{"structure": [{"compound_id": 3244964, "pref_name": "N-ETHYL-1-ISOPROPYLCYCLOHEPTANECARBOXAMIDE", "inchikey": "SIXMZXVQNHSLMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25NO/c1-4-14-12(15)13(11(2)3)9-7-5-6-8-10-13/h11H,4-10H2,1-3H3,(H,14,15)", "smiles": "CCNC(=O)C1(CCCCCC1)C(C)C"}, {"compound_id": 3448693, "pref_name": "(E)-N-((5-NITROFURAN-2-YL)METHYLENE)-1-(M-TOLYLOXYMETHYL)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "YCELQWHSZBEJTM-CIAFOILYSA-N", "inchi": "InChI=1S/C20H16N4O4/c1-14-5-4-6-15(11-14)27-13-23-18-8-3-2-7-17(18)22-20(23)21-12-16-9-10-19(28-16)24(25)26/h2-12H,13H2,1H3/b21-12+", "smiles": "Cc1cccc(OCn2c(\\N=C\\c3oc(cc3)[N+](=O)[O-])nc4ccccc24)c1"}, {"compound_id": 3248327, "pref_name": "2,3-DICHLORO-6-(TRICHLOROMETHYL)PYRIDINE", "inchikey": "ZHNXVFQAGRDLBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl5N/c7-3-1-2-4(6(9,10)11)12-5(3)8/h1-2H", "smiles": "Clc1ccc(nc1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3210380, "pref_name": "[NME-ALA7]MC-LR", "inchikey": "XVXFRYMCSIZPFI-CMNXQPOWSA-N", 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"EXO-2-METHOXY-6-(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)PHENOL", "inchikey": "YPUMYHHWYPOEPH-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24O2/c1-16(2)11-8-9-17(16,3)13(10-11)12-6-5-7-14(19-4)15(12)18/h5-7,11,13,18H,8-10H2,1-4H3", "smiles": "OC=1C(OC)=CC=CC1C2CC3CCC2(C)C3(C)C"}, {"compound_id": 3432860, "pref_name": "METOLCARB", "inchikey": "VOEYXMAFNDNNED-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)", "smiles": "CNC(=O)Oc1cccc(C)c1"}, {"compound_id": 3433714, "pref_name": "12-PROPYLOXYIMINO-1,15-PENTADECANLACTAM ", "inchikey": "RIDILXJDPSBBQW-LVZFUZTISA-N", "inchi": "InChI=1S/C18H34N2O2/c1-2-16-22-20-17-12-9-7-5-3-4-6-8-10-14-18(21)19-15-11-13-17/h2-16H2,1H3,(H,19,21)/b20-17+", "smiles": "CCCO\\N=C\\1/CCCCCCCCCCC(=O)NCCC1"}, {"compound_id": 3453436, "pref_name": "N-SEC-BUTYLCINNAMAMIDE", "inchikey": "HOKNEZLZDQSGDN-MDZDMXLPSA-N", "inchi": "InChI=1S/C13H17NO/c1-3-11(2)14-13(15)10-9-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,14,15)/b10-9+", "smiles": 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"N-[5-[BIS(2-PHENOXYETHYL)AMINO]-2-[(2-BROMO-4,6-DINITROPHENYL)AZO]PHENYL]ACETAMIDE", "inchikey": "PASZXSYYSQWCKE-UHFFFAOYSA-N", "inchi": "InChI=1/C30H27BrN6O7/c1-21(38)32-28-19-22(12-13-27(28)33-34-30-26(31)18-23(36(39)40)20-29(30)37(41)42)35(14-16-43-24-8-4-2-5-9-24)15-17-44-25-10-6-3-7-11-25/h2-13,18-20H,14-17H2,1H3,(H,32,38)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CCOC=3C=CC=CC3)CCOC=4C=CC=CC4)C"}, {"compound_id": 3201125, "pref_name": "BENZYL L-TRYPTOPHANATE MONOHYDROCHLORIDE", "inchikey": "DOKDMGOWZOTZRA-NTISSMGPSA-N", "inchi": "InChI=1/C18H18N2O2.ClH/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17;/h1-9,11,16,20H,10,12,19H2;1H", "smiles": "Cl.O=C(OCC=1C=CC=CC1)C(N)CC2=CNC=3C=CC=CC32"}, {"compound_id": 3202695, "pref_name": "NONADECAN-2-OL", "inchikey": "QXYWIOWTBOREMG-UHFFFAOYSA-N", "inchi": "InChI=1/C19H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h19-20H,3-18H2,1-2H3", "smiles": "OC(C)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3246125, "pref_name": "15-DEOXY-DELTA12,14-PROSTAGLANDIN J2", "inchikey": "VHRUMKCAEVRUBK-GODQJPCRSA-N", "inchi": "InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s", "smiles": "CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O"}, {"compound_id": 3208035, "pref_name": "ETHYL 3-BROMO-2-METHYLPROPIONATE", "inchikey": "VTORDCJYLAYUQF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11BrO2/c1-3-9-6(8)5(2)4-7/h5H,3-4H2,1-2H3", "smiles": "O=C(OCC)C(C)CBr"}, {"compound_id": 3460708, "pref_name": "3-(4-(5-(4-HYDROXYPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "AWOYSRBZKTWZED-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H26N4O3/c41-29-21-17-25(18-22-29)33-23-32(24-9-3-1-4-10-24)38-40(33)35(42)27-15-19-28(20-16-27)39-34(26-11-5-2-6-12-26)37-31-14-8-7-13-30(31)36(39)43/h1-22,33,41H,23H2", "smiles": "Oc1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccccc6)c7ccccc7"}, {"compound_id": 3220291, "pref_name": "2,2,3-TRICHLOROBUTANE-1,1-DIOL", "inchikey": "QVYLNOUOIXTUGA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7Cl3O2/c1-2(5)4(6,7)3(8)9/h2-3,8-9H,1H3", "smiles": "ClC(C)C(Cl)(Cl)C(O)O"}, {"compound_id": 3199728, "pref_name": "(ETHYLTHIO)BENZENE", "inchikey": "AEHWKBXBXYNPCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3", "smiles": "CCSc1ccccc1"}, {"compound_id": 3209224, "pref_name": "(E)-2-BUTENYL ACETATE", "inchikey": "WNHXJHGRIHUOTG-ONEGZZNKSA-N", "inchi": "InChI=1/C6H10O2/c1-3-4-5-8-6(2)7/h3-4H,5H2,1-2H3", "smiles": "O=C(OCC=CC)C"}, {"compound_id": 3233023, "pref_name": "2(3H)-BENZOTHIAZOLETHIONE, ZINC SALT (2:1)", "inchikey": "PGNWIWKMXVDXHP-UHFFFAOYSA-L", "inchi": "InChI=1S/2C7H5NS2.Zn/c2*9-7-8-5-3-1-2-4-6(5)10-7;/h2*1-4H,(H,8,9);/q;;+2/p-2", "smiles": "[Zn++].[S-]C1=NC2=C(S1)C=CC=C2.[S-]C1=NC2=C(S1)C=CC=C2"}, {"compound_id": 3458221, "pref_name": "1-(2,4-DICHLORO-PHENYL)-8-NITRO-1,4,5,6-TETRAHYDRO-1,2-DIAZA-BENZO[E]AZULENE-3-CARBOXYLIC ACID PIPERIDIN-1-YLAMIDE", "inchikey": "HOQMFRXDGJEXPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23Cl2N5O3/c25-16-7-10-21(20(26)14-16)30-23-18-9-8-17(31(33)34)13-15(18)5-4-6-19(23)22(27-30)24(32)28-29-11-2-1-3-12-29/h7-10,13-14H,1-6,11-12H2,(H,28,32)", "smiles": "[O-][N+](=O)c1ccc2c(CCCc3c(nn(c23)c4ccc(Cl)cc4Cl)C(=O)NN5CCCCC5)c1"}, {"compound_id": 3197242, "pref_name": "CYCLOPROPANE, 1-ETHYL-1-METHYL-", "inchikey": "CXYUCHDVLWUDNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12/c1-3-6(2)4-5-6/h3-5H2,1-2H3", "smiles": "CCC1(C)CC1"}, {"compound_id": 3215997, "pref_name": "POTASSIUM HYDROGEN 4-SULPHONATOBENZOATE", "inchikey": "PXRJBUPXKDXDLG-UHFFFAOYSA-L", "inchi": "InChI=1/C7H6O5S.K/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+1/p-2", "smiles": "[K+].O=C([O-])C1=CC=C(C=C1)S(=O)(=O)[O-]"}, {"compound_id": 3207654, "pref_name": "3-[[4-[(4-CHLOROPHENYL)SULPHONYL]-4,5-DIHYDRO-1-PHENYL-1H-PYRAZOL-3-YL]OXY]PROPYL(DIMETHYL)AMMONIUM METHANESULPHONATE", "inchikey": "WORIVDLKTGNAQV-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24ClN3O3S.CH4O3S/c1-23(2)13-6-14-27-20-19(15-24(22-20)17-7-4-3-5-8-17)28(25,26)18-11-9-16(21)10-12-18;1-5(2,3)4/h3-5,7-12,19H,6,13-15H2,1-2H3;1H3,(H,2,3,4)", "smiles": "O=S(=O)([O-])C.O=S(=O)(C1=CC=C(Cl)C=C1)C2C(=NN(C=3C=CC=CC3)C2)OCCC[NH+](C)C"}, {"compound_id": 3451402, "pref_name": "2-[2-(2-FLUOROBIPHENYL-4-YL)PROPANOYL]-N-METHYL HYDRAZINECARBOTHIOAMIDE", "inchikey": "JASBWDMAYQNFJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FN3OS/c1-11(16(22)20-21-17(23)19-2)13-8-9-14(15(18)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,20,22)(H2,19,21,23)", "smiles": "CNC(=S)NNC(=O)C(C)c1ccc(c(F)c1)c2ccccc2"}, {"compound_id": 3428579, "pref_name": "2,3-BIS(3-HYDROXYPHENYL)PROPANENITRILE ", "inchikey": "QEWOMWBVYXEBCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c16-10-13(12-4-2-6-15(18)9-12)7-11-3-1-5-14(17)8-11/h1-6,8-9,13,17-18H,7H2", "smiles": "Oc1cccc(CC(C#N)c2cccc(O)c2)c1"}, {"compound_id": 3230898, "pref_name": "PROPANOIC ACID, 2-HYDROXY-, TETRADECYL ESTER", "inchikey": "BORJONZPSTVSFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18/h16,18H,3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOC(=O)C(C)O"}, {"compound_id": 3435220, "pref_name": "N3-TERT-BUTYL-N5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-3,5-DICARBOXAMIDE", "inchikey": "NEOCSHFNVXCSSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24Cl2N6O3/c1-12-9-13(24)10-14(20(32)26-5)18(12)28-22(34)17-11-16(21(33)29-23(2,3)4)30-31(17)19-15(25)7-6-8-27-19/h6-11H,1-5H3,(H,26,32)(H,28,34)(H,29,33)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(nn2c3ncccc3Cl)C(=O)NC(C)(C)C"}, {"compound_id": 3458749, "pref_name": "RAC-2-(E)-BENZYLIDENE-6-(N-METHYL-N-(M-TOLYL)AMINOMETHYL)-1-PHENYLCYCLOHEXANOL", "inchikey": "LRXWVSKQEXCHLQ-LKUDQCMESA-N", "inchi": "InChI=1S/C28H31NO/c1-22-11-9-18-27(19-22)29(2)21-26-17-10-16-25(20-23-12-5-3-6-13-23)28(26,30)24-14-7-4-8-15-24/h3-9,11-15,18-20,26,30H,10,16-17,21H2,1-2H3/b25-20+", "smiles": "CN(CC1CCC\\C(=C/c2ccccc2)\\C1(O)c3ccccc3)c4cccc(C)c4"}, {"compound_id": 3442573, "pref_name": "(E)-6-(4-HYDROXY-[[3,5-BIS(1,1-DIMETHYLETHYL)-PHENYL]METHYLENE])-5,6-DIHYDRO-3,5-DIMETHYL-2H-INDENO[5,6-D]OXAZOLE-2,7(3H)-DIONE", "inchikey": "VACUOVQNMARACH-RQZCQDPDSA-N", "inchi": "InChI=1S/C27H31NO4/c1-14-16-12-21-22(32-25(31)28(21)8)13-18(16)23(29)17(14)9-15-10-19(26(2,3)4)24(30)20(11-15)27(5,6)7/h9-14,30H,1-8H3/b17-9+", "smiles": "CC1\\C(=C/c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)\\C(=O)c3cc4OC(=O)N(C)c4cc13"}, {"compound_id": 3221729, "pref_name": "ETHYL 2-METHYLALANINATE", "inchikey": "DWLJKCGOCUODFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c1-4-9-5(8)6(2,3)7/h4,7H2,1-3H3", "smiles": "CCOC(=O)C(C)(C)N"}, {"compound_id": 3460405, "pref_name": "METHYL2,4,7-TRIOXO-1,2,3,4,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDINE-5-CARBOXYLATE", "inchikey": "RECBNRMVZIKEPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N3O5/c1-17-8(15)3-2-4(13)10-6-5(3)7(14)12-9(16)11-6/h2H,1H3,(H3,10,11,12,13,14,16)", "smiles": "COC(=O)C1=CC(=O)NC2=C1C(=O)NC(=O)N2"}, {"compound_id": 3443509, "pref_name": "METHYL 3-(8-BROMO-4-METHYL-1,3-DIOXO-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLIN-2-YL)PROPANOATE", "inchikey": "MZMBGTKDNDGXBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrNO4/c1-8-14-15(11-7-9(18)3-5-12(11)19-8)17(22)10(16(14)21)4-6-13(20)23-2/h3,5,7,10H,4,6H2,1-2H3", "smiles": "COC(=O)CCC1C(=O)c2c(C)nc3ccc(Br)cc3c2C1=O"}, {"compound_id": 3215526, "pref_name": "1-OCTADECANOL", "inchikey": "GLDOVTGHNKAZLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCO"}, {"compound_id": 2128113, "pref_name": "SAFINGOL", "inchikey": "OTKJDMGTUTTYMP-ROUUACIJSA-N", "inchi": "InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1", "smiles": "CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO"}, {"compound_id": 3438048, "pref_name": "6-OXO-2-(PENTYLTHIO)-4-(2-(TRIFLUOROMETHYL)PHENYL)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "GLXKBQQDHXDCTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F3N3OS/c1-2-3-6-9-25-16-22-14(12(10-21)15(24)23-16)11-7-4-5-8-13(11)17(18,19)20/h4-5,7-8H,2-3,6,9H2,1H3,(H,22,23,24)", "smiles": "CCCCCSC1=NC(=C(C#N)C(=O)N1)c2ccccc2C(F)(F)F"}, {"compound_id": 3449338, "pref_name": "CAPSICOSIDE A", "inchikey": "MFHFOWCCIUBMFM-JIQRIUMBSA-N", "inchi": "InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3/t21-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63?/m1/s1", "smiles": "C[C@H](CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]9O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O"}, {"compound_id": 3203289, "pref_name": "N-NITROSO-N-PHENYLHYDROXYLAMINE, AMMONIUM SALT", "inchikey": "GDEBSAWXIHEMNF-UHFFFAOYSA-O", "inchi": "InChI=1/C6H5N2O2.H3N/c9-7-8(10)6-4-2-1-3-5-6;/h1-5H;1H3/q-1;/p+1", "smiles": "O=NN([O-])C=1C=CC=CC1.[NH4+]"}, {"compound_id": 3201244, "pref_name": "ETHANONE, 1-(1-CHLOROCYCLOPROPYL)-", "inchikey": "KADOHHPNWMXGNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO/c1-4(7)5(6)2-3-5/h2-3H2,1H3", "smiles": "CC(=O)C1(Cl)CC1"}, {"compound_id": 3228450, "pref_name": "2-PROPENOIC ACID, 2-HYDROXYETHYL ESTER, REACTION PRODUCTS WITH TDI", "inchikey": "DXRPCSXMKJGSFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c1-9(11-7-13)4-2-3-8(5-9)10-6-12/h8H,2-5H2,1H3", "smiles": "CC1(CCCC(C1)N=C=O)N=C=O.OCCOC(=O)C=C"}, {"compound_id": 3440065, "pref_name": "2-(4-ETHOXYPHENYLAMINO)-N'-(1-PHENYLETHYLIDENE)ACETOHYDRAZIDE", "inchikey": "CXLYMIINKJVLMX-ZHZULCJRSA-N", "inchi": "InChI=1S/C18H21N3O2/c1-3-23-17-11-9-16(10-12-17)19-13-18(22)21-20-14(2)15-7-5-4-6-8-15/h4-12,19H,3,13H2,1-2H3,(H,21,22)/b20-14-", "smiles": "CCOc1ccc(NCC(=O)N\\N=C(\\C)/c2ccccc2)cc1"}, {"compound_id": 3228523, "pref_name": ".BETA.-ALANINE, N-(2-CARBOXYETHYL)-N-[3-(DECYLOXY)PROPYL]-, MONOSODIUM SALT", "inchikey": "DQINEZCYJSFZBL-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H37NO5/c1-2-3-4-5-6-7-8-9-16-25-17-10-13-20(14-11-18(21)22)15-12-19(23)24/h2-17H2,1H3,(H,21,22)(H,23,24)", "smiles": "[Na+].CCCCCCCCCCOCCCN(CCC(=O)O)CCC(=O)[O-]"}, {"compound_id": 3200776, "pref_name": "2,2'-((6-CHLORO-1,3,5-TRIAZINE-2,4-DIYL)DIIMINO)BISETHANOL", "inchikey": "XWGOYJWQFZCFNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12ClN5O2/c8-5-11-6(9-1-3-14)13-7(12-5)10-2-4-15/h14-15H,1-4H2,(H2,9,10,11,12,13)", "smiles": "OCCNc1nc(NCCO)nc(Cl)n1"}, {"compound_id": 2123635, "pref_name": "DESVENLAFAXINE FUMARATE", "inchikey": "YETWCSLOYUZBLK-JITBQSAISA-N", "inchi": "InChI=1S/C16H25NO2.C4H4O4.H2O/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8;/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;", "smiles": "CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3241799, "pref_name": "3-(4-METHYLCYCLOHEX-3-ENYL)BUT-3-ENYL ACETATE", "inchikey": "IVIORUOCIAMOLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-10-4-6-13(7-5-10)11(2)8-9-15-12(3)14/h4,13H,2,5-9H2,1,3H3", "smiles": "CC(=O)OCCC(=C)C1CCC(=CC1)C"}, {"compound_id": 3231349, "pref_name": "SAMPATRILAT", "inchikey": "DGTDHMSPXWLPNJ-JBACZVJFSA-N", "inchi": "InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)23(34)28-18(15-22(32)33)16-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,34)(H,29,37)(H,32,33)(H,35,36)/t18-,20-,21-/m0/s1", "smiles": "C[S](=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O"}, {"compound_id": 3454134, "pref_name": "2-(2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)THIOPHEN-3-YL)-N-METHYLACETAMIDE", "inchikey": "GUIDJTFBKJGLOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N5O6S2/c1-15-9(20)6-8-4-5-26-12(8)27(22,23)19-14(21)18-13-16-10(24-2)7-11(17-13)25-3/h4-5,7H,6H2,1-3H3,(H,15,20)(H2,16,17,18,19,21)", "smiles": "CNC(=O)Cc1ccsc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3429658, "pref_name": "DIMPYLATE", "inchikey": "FHIVAFMUCKRCQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3", "smiles": "CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C"}, {"compound_id": 3197469, "pref_name": "(R)-GLYCIDYL TRITYL ETHER", "inchikey": "XFSXUCMYFWZRAF-OAQYLSRUSA-N", "inchi": "InChI=1S/C22H20O2/c1-4-10-18(11-5-1)22(24-17-21-16-23-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/t21-/m1/s1", "smiles": "C1O[C@H]1COC(c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3196823, "pref_name": "2,4(1H,3H)-PYRIDINEDIONE, 3,3-DIETHYL-5-(HYDROXYMETHYL)-", "inchikey": "LRBLMOZKEZGJGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3/c1-3-10(4-2)8(13)7(6-12)5-11-9(10)14/h5,12H,3-4,6H2,1-2H3,(H,11,14)", "smiles": "CCC1(CC)C(=O)NC=C(CO)C1=O"}, {"compound_id": 3216963, "pref_name": "DISODIUM 4-[[4-[[4-[[6-[(4-AMINOBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOYL]AMINO]PHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "RLKFLWDJIBUBGO-GEOIKQBSSA-N", "inchi": "InChI=1S/C40H29N9O9S/c41-25-10-6-22(7-11-25)38(52)43-29-18-19-31-24(20-29)21-32(59(56,57)58)33(36(31)50)46-44-27-12-8-23(9-13-27)37(51)42-26-14-16-28(17-15-26)45-47-34-35(40(54)55)48-49(39(34)53)30-4-2-1-3-5-30/h1-21,33-34H,41H2,(H,42,51)(H,43,52)(H,54,55)(H,56,57,58)/b46-44+,47-45?", "smiles": "[Na+].[Na+].Nc1ccc(cc1)C(=O)Nc2ccc3c(c2)C=C(/C(=N/Nc4ccc(cc4)C(=O)Nc5ccc(cc5)N=NC6C(=O)N(N=C6C([O-])=O)c7ccccc7)C3=O)[S]([O-])(=O)=O"}, {"compound_id": 3447917, "pref_name": "2-(2-PYRIDYL)-5-TRIFLUOROMETHYLBENZOTHIAZOLE", "inchikey": "GVJGXQVSZRBVTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7F3N2S/c14-13(15,16)8-4-5-11-10(7-8)18-12(19-11)9-3-1-2-6-17-9/h1-7H", "smiles": "FC(F)(F)c1ccc2sc(nc2c1)c3ccccn3"}, {"compound_id": 3239636, "pref_name": "1-CHLORO-3-ETHOXYBENZENE", "inchikey": "HNMYSCABMYNGTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2H2,1H3", "smiles": "CCOc1cc(Cl)ccc1"}, {"compound_id": 3449856, "pref_name": "(R)-1-(3-ACETYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "WHIZDMXGHVTZNZ-GFCCVEGCSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-12(14-7-4-3-5-8-14)18-17(21)19-16-10-6-9-15(11-16)13(2)20/h3-12H,1-2H3,(H2,18,19,21)/t12-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cccc(c1)C(=O)C)c2ccccc2"}, {"compound_id": 3222879, "pref_name": "A-METHYL-\u00df-PHENYLPHENETHYL ALCOHOL", "inchikey": "BDZAWYBXBHTHFM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16O/c1-12(16)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15-16H,1H3", "smiles": "OC(C)C(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3211786, "pref_name": "1-(4-HYDRAZINYLPHENYL)-N-METHYLMETHANESULFONAMIDE", "inchikey": "DZODFXKLAFRYEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3O2S/c1-10-14(12,13)6-7-2-4-8(11-9)5-3-7/h2-5,10-11H,6,9H2,1H3", "smiles": "CNS(=O)(=O)Cc1ccc(NN)cc1"}, {"compound_id": 3427152, "pref_name": "(1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-1H-BENZO[D]IMIDAZOL-7-YL)METHANOL ", "inchikey": "RHWLMJVCTQINJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N6O/c1-2-3-11-24-27-23-10-6-7-20(17-33)25(23)32(24)16-18-12-14-19(15-13-18)21-8-4-5-9-22(21)26-28-30-31-29-26/h4-10,12-15,33H,2-3,11,16-17H2,1H3,(H,28,29,30,31)", "smiles": "CCCCc1nc2cccc(CO)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3261001, "pref_name": "3,5,6,16-TETRAHYDROXYGRAYANOTOX-10-EN-14-YL PROPANOATE (ASEBOTOXIN II)", "inchikey": "VVXZWGWGAMWPOU-GTPZWBMOSA-N", "inchi": "InChI=1S/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3/t13-,14+,15-,16-,17+,19+,21+,22-,23-/m0/s1", "smiles": "CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O"}, {"compound_id": 3440714, "pref_name": "4-(5-(3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOL-5-YL)-4-METHYLTHIOPHEN-2-YL)CYCLOHEXANOL", "inchikey": "XNVHTYFHZNWYKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClFN3OS/c1-11-10-16(12-6-8-13(26)9-7-12)27-18(11)20-23-19(24-25(20)2)17-14(21)4-3-5-15(17)22/h3-5,10,12-13,26H,6-9H2,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)C4CCC(O)CC4"}, {"compound_id": 3449767, "pref_name": "O-PROPYL-N-(2-(4-(M-TOLYLOXY)PHENOXY)ETHYL)HYDROXYLAMINE", "inchikey": "BHOUZQSCLBIKOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3/c1-3-12-21-19-11-13-20-16-7-9-17(10-8-16)22-18-6-4-5-15(2)14-18/h4-10,14,19H,3,11-13H2,1-2H3", "smiles": "CCCONCCOc1ccc(Oc2cccc(C)c2)cc1"}, {"compound_id": 3244608, "pref_name": "ETHANEDITHIOAMIDE, N,N'-DIMETHYL-", "inchikey": "MQLIZYQZJMPNFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2S2/c1-5-3(7)4(8)6-2/h1-2H3,(H,5,7)(H,6,8)", "smiles": "CNC(=S)C(=S)NC"}, {"compound_id": 3217970, "pref_name": "4-PROPYLBENZOIC ACID", "inchikey": "ATZHGRNFEFVDDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)", "smiles": "CCCC1=CC=C(C=C1)C(=O)O"}, {"compound_id": 3455255, "pref_name": "4-(2,2-DIMETHYLBUTANOYL)-3-MESITYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "OVMTZOQVXGUVGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30O3/c1-7-22(5,6)20(24)19-18(17-15(3)12-14(2)13-16(17)4)21(25)26-23(19)10-8-9-11-23/h12-13H,7-11H2,1-6H3", "smiles": "CCC(C)(C)C(=O)C1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C"}, {"compound_id": 3250436, "pref_name": "1-(1-PHENYLETHYL)PIPERAZINE", "inchikey": "PYBNQKSXWAIBKN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N2/c1-11(12-5-3-2-4-6-12)14-9-7-13-8-10-14/h2-6,11,13H,7-10H2,1H3", "smiles": "C=1C=CC(=CC1)C(N2CCNCC2)C"}, {"compound_id": 3244784, "pref_name": "MESULFEN", "inchikey": "AHXDSVSZEZHDLV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3", "smiles": "S1C2=CC=C(C=C2SC3=CC=C(C=C13)C)C"}, {"compound_id": 3449723, "pref_name": "METHYL 2-((1-(4-CHLORO-2-FLUORO-5-(METHYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL(METHOXY)CARBAMATE", "inchikey": "VRRPFWCTPXHDNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClFN5O6S/c1-12-23-26(18-10-16(24-34(4,30)31)14(21)9-15(18)22)19(28)25(12)11-13-7-5-6-8-17(13)27(33-3)20(29)32-2/h5-10,24H,11H2,1-4H3", "smiles": "CON(C(=O)OC)c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)C)c(Cl)cc3F)C"}, {"compound_id": 3222090, "pref_name": "BUTYLCYCLOHEXANE", "inchikey": "GGBJHURWWWLEQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3", "smiles": "CCCCC1CCCCC1"}, {"compound_id": 3447624, "pref_name": "(3AS,6AR)-2-HEXYL-2,3,3A,6A-TETRAHYDROFURO[2,3-B]FURAN", "inchikey": "HJQLXPVYELWZPL-LWALXPGCSA-N", "inchi": "InChI=1S/C12H20O2/c1-2-3-4-5-6-11-9-10-7-8-13-12(10)14-11/h7-8,10-12H,2-6,9H2,1H3/t10-,11?,12+/m1/s1", "smiles": "CCCCCCC1C[C@H]2C=CO[C@H]2O1"}, {"compound_id": 3254670, "pref_name": "BUFOTENINE", "inchikey": "VTTONGPRPXSUTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3", "smiles": "CN(C)CCc1c[nH]c2ccc(O)cc12"}, {"compound_id": 3449755, "pref_name": "2-(4-(O-TOLYLOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "NISHYRRJEKAIPY-LDADJPATSA-N", "inchi": "InChI=1S/C17H19NO3/c1-3-20-18-12-13-19-15-8-10-16(11-9-15)21-17-7-5-4-6-14(17)2/h4-12H,3,13H2,1-2H3/b18-12+", "smiles": "CCO\\N=C\\COc1ccc(Oc2ccccc2C)cc1"}, {"compound_id": 3448599, "pref_name": "RAC-4-METHYL-2-(3-(TRIFLUOROMETHYL)PHENYL)MORPHOLIN-3-ONE", "inchikey": "RWDYWMYZNIJSBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12F3NO2/c1-16-5-6-18-10(11(16)17)8-3-2-4-9(7-8)12(13,14)15/h2-4,7,10H,5-6H2,1H3", "smiles": "CN1CCOC(C1=O)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3212800, "pref_name": "2-[(ETHOXYCARBONYL)METHYLAMINO]-4-(ETHYLTHIO)-5-METHOXYBENZENEDIAZONIUM HYDROGEN SULPHATE", "inchikey": "DLIAXBMFKXMGPL-UHFFFAOYSA-L", "inchi": "InChI=1/C13H18N3O3S.H2O4S/c1-4-19-13(17)8-15-9-7-12(20-5-2)11(18-3)6-10(9)16-14;1-5(2,3)4/h6-7,15H,4-5,8H2,1-3H3;(H2,1,2,3,4)/q+1;/p-2", "smiles": "N#[N+]C=1C=C(OC)C(SCC)=CC1NCC(=O)OCC.O=S(=O)([O-])[O-]"}, {"compound_id": 3445904, "pref_name": "2-(3-METHYLTHIOPHEN-2-YL)-1H-IMIDAZO[4,5-B]PHENAZINE", "inchikey": "FEGYRAVLBHVOGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4S/c1-10-6-7-23-17(10)18-21-15-8-13-14(9-16(15)22-18)20-12-5-3-2-4-11(12)19-13/h2-9H,1H3,(H,21,22)", "smiles": "Cc1ccsc1c2nc3cc4nc5ccccc5nc4cc3[nH]2"}, {"compound_id": 3218669, "pref_name": "TRISODIUM 4-HYDROXY-7-[[[[5-HYDROXY-6-[(2-METHOXY-5-METHYL-4-SULPHONATOPHENYL)AZO]-7-SULPHONATO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-[(2-METHOXYPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "GIBSJSZTFKBVPK-UHFFFAOYSA-K", "inchi": "InChI=1/C36H30N6O14S3.3Na/c1-18-12-26(28(56-3)17-29(18)57(46,47)48)40-42-33-31(59(52,53)54)16-20-14-22(9-11-24(20)35(33)44)38-36(45)37-21-8-10-23-19(13-21)15-30(58(49,50)51)32(34(23)43)41-39-25-6-4-5-7-27(25)55-2;;;/h4-17,43-44H,1-3H3,(H2,37,38,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3OC)C2O)S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC=6C=C(C(=CC6OC)S(=O)(=O)[O-])C)C5O)S(=O)(=O)[O-]"}, {"compound_id": 3250585, "pref_name": "2-[1-[1-[2-(2-FLUOROPHENYL)-2-HYDROXYETHYL]PIPERIDIN-4-YL]INDOL-6-YL]-N-METHYLACETAMIDE", "inchikey": "KUSDQXXHLZTPLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28FN3O2/c1-26-24(30)15-17-6-7-18-8-13-28(22(18)14-17)19-9-11-27(12-10-19)16-23(29)20-4-2-3-5-21(20)25/h2-8,13-14,19,23,29H,9-12,15-16H2,1H3,(H,26,30)", "smiles": "CN=C(Cc1ccc2ccn(C3CCN(CC3)CC(c3ccccc3F)O)c2c1)O"}, {"compound_id": 3452028, "pref_name": "ETHYL-2-(6-NITRO-2-(PERFLUOROETHYL)-1H-BENZIMIDAZOLE-1-YL)ACETATE", "inchikey": "HQNKCRHDRGJPOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F5N3O4/c1-2-25-10(22)6-20-9-5-7(21(23)24)3-4-8(9)19-11(20)12(14,15)13(16,17)18/h3-5H,2,6H2,1H3", "smiles": "CCOC(=O)Cn1c(nc2ccc(cc12)[N+](=O)[O-])C(F)(F)C(F)(F)F"}, {"compound_id": 3455951, "pref_name": "2-(3,5-DIETHYL-1H-PYRAZOL-1-YL)-4-METHYLPYRIMIDINE", "inchikey": "LLALCTWPMYUJAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4/c1-4-10-8-11(5-2)16(15-10)12-13-7-6-9(3)14-12/h6-8H,4-5H2,1-3H3", "smiles": "CCc1cc(CC)n(n1)c2nccc(C)n2"}, {"compound_id": 3434263, "pref_name": "N-(1-(4-CHLOROPHENYL)-2-HYDROXYETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "QWUOYXPNKLDFNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3O2/c1-3-12-8-14(19(2)18-12)15(21)17-13(9-20)10-4-6-11(16)7-5-10/h4-8,13,20H,3,9H2,1-2H3,(H,17,21)", "smiles": "CCc1cc(C(=O)NC(CO)c2ccc(Cl)cc2)n(C)n1"}, {"compound_id": 3122885, "pref_name": "TETRAMETHRIN", "inchikey": "CXBMCYHAMVGWJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3", "smiles": "CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C"}, {"compound_id": 3210822, "pref_name": "DISULFONE, DIOCTYL", "inchikey": "KKEJKYBURSQHHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O4S2/c1-3-5-7-9-11-13-15-21(17,18)22(19,20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCS(=O)(=O)S(=O)(=O)CCCCCCCC"}, {"compound_id": 3459870, "pref_name": "2-(2-CHLOROBENZYLIDENE)-5-(4-FLUOROPHENYL)-7-METHYL-3-OXO-2,3-DIHYDRO-5HTHIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLIC ACID(4-FLUOROPHENYL)AMIDE", "inchikey": "FRIOWOYRMBSFGW-HYARGMPZSA-N", "inchi": "InChI=1S/C27H18ClF2N3O2S/c1-15-23(25(34)32-20-12-10-19(30)11-13-20)24(16-6-8-18(29)9-7-16)33-26(35)22(36-27(33)31-15)14-17-4-2-3-5-21(17)28/h2-14,24H,1H3,(H,32,34)/b22-14+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccccc3Cl)\\C2=O)c4ccc(F)cc4)C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3252476, "pref_name": "1-IMIDAZOLELACTIC ACID", "inchikey": "JTYMXXCJQKGGFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)", "smiles": "C1=CN(C=N1)CC(C(=O)O)O"}, {"compound_id": 3225629, "pref_name": "ANTIMONY PENTOXIDE", "inchikey": "LJCFOYOSGPHIOO-UHFFFAOYSA-N", "inchi": "InChI=1S/5O.2Sb", "smiles": "O=[Sb](=O)O[Sb](=O)=O"}, {"compound_id": 3429051, "pref_name": "(Z)-1,3-BIS(TRIFLUOROMETHYL)-5-(4-(TRIFLUOROMETHYL)STYRYL)BENZENE ", "inchikey": "YWZOTDCCYHOIST-UPHRSURJSA-N", "inchi": "InChI=1S/C17H9F9/c18-15(19,20)12-5-3-10(4-6-12)1-2-11-7-13(16(21,22)23)9-14(8-11)17(24,25)26/h1-9H/b2-1-", "smiles": "FC(F)(F)c1ccc(\\C=C/c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1"}, {"compound_id": 3460137, "pref_name": "1-AMINO-3-[2-(4-METHOXYPHENOXY)-6-METHOXYQUINOLIN-3-YL]-7-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "VENIISMFUCGMEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H22N6O3/c1-17-4-11-27-26(12-17)35-30-24(16-33)28(23(15-32)29(34)37(27)30)22-14-18-13-21(39-3)9-10-25(18)36-31(22)40-20-7-5-19(38-2)6-8-20/h4-14H,34H2,1-3H3", "smiles": "COc1ccc(Oc2nc3ccc(OC)cc3cc2c4c(C#N)c(N)n5c6ccc(C)cc6nc5c4C#N)cc1"}, {"compound_id": 3442865, "pref_name": "7-(PENTYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "HAJXEVIFGZDGQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO3/c1-2-3-4-8-17-11-5-6-13-12(10-11)14(16)15-7-9-18-13/h5-6,10H,2-4,7-9H2,1H3,(H,15,16)", "smiles": "CCCCCOc1ccc2OCCNC(=O)c2c1"}, {"compound_id": 3242028, "pref_name": "14-HYDROXY-3,6,9,12-TETRAOXATETRADECYL OCTANOATE", "inchikey": "CSNINPBUICSTHD-UHFFFAOYSA-N", "smiles": "CCCCCCCC(=O)OCCOCCOCCOCCOCCO"}, {"compound_id": 3224839, "pref_name": "M-FLUOROBENZAMIDE", "inchikey": "YPIGHNIIXYSPKF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)", "smiles": "O=C(N)C=1C=CC=C(F)C1"}, {"compound_id": 3447356, "pref_name": "22,23-DIHYDRO-11,20-DIMETHOXYAZADIRACHTIN", "inchikey": "IHWJGAJTMXYDAR-JHAHSMHZSA-N", "inchi": "InChI=1S/C37H50O16/c1-10-17(2)26(40)51-20-14-21(50-18(3)38)34(28(41)43-6)15-48-23-24(34)33(20)16-49-36(46-9,29(42)44-7)27(33)31(4,25(23)39)37-22-13-19(32(37,5)53-37)35(45-8)11-12-47-30(35)52-22/h10,19-25,27,30,39H,11-16H2,1-9H3/b17-10+/t19-,20+,21-,22+,23-,24-,25-,27+,30+,31-,32+,33+,34+,35+,36+,37+/m1/s1", "smiles": "COC(=O)[C@@]12CO[C@H]3[C@@H](O)[C@](C)([C@H]4[C@@](CO[C@]4(OC)C(=O)OC)([C@H](C[C@H]1OC(=O)C)OC(=O)\\C(=C\\C)\\C)[C@H]23)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OCC[C@]78OC"}, {"compound_id": 3248076, "pref_name": "2,2'-BIPYRIMIDINE", "inchikey": "HKOAFLAGUQUJQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N4/c1-3-9-7(10-4-1)8-11-5-2-6-12-8/h1-6H", "smiles": "c1cnc(nc1)c1ncccn1"}, {"compound_id": 3221107, "pref_name": "5-[(2-ISOCYANATOCYCLOHEXYL)METHYL]-O-TOLYL ISOCYANATE", "inchikey": "FMDRDYRSPCQUOF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18N2O2/c1-12-6-7-13(9-16(12)18-11-20)8-14-4-2-3-5-15(14)17-10-19/h6-7,9,14-15H,2-5,8H2,1H3", "smiles": "O=C=NC1=CC(=CC=C1C)CC2CCCCC2N=C=O"}, {"compound_id": 3217379, "pref_name": "CI 45405", "inchikey": "XOSAHGWVGLNMBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H6Br4Cl2O5.2K/c21-7-3-5-17(13(23)15(7)27)30-18-6(4-8(22)16(28)14(18)24)20(5)12-10(26)2-1-9(25)11(12)19(29)31-20;;/h1-4,27-28H;;/q;2*+1/p-2", "smiles": "[K+].[K+].[O-]c1c(Br)cc2c(Oc3c(Br)c([O-])c(Br)cc3C24OC(=O)c5c(Cl)ccc(Cl)c45)c1Br"}, {"compound_id": 3197486, "pref_name": "CHLORETHOXYFOS", "inchikey": "XFDJMIHUAHSGKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3", "smiles": "CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3258375, "pref_name": "DISODIUM", "inchikey": "LYLOSUMZZKYEDT-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H14N4O12S4/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/p-2", "smiles": "[O-]S(=O)(=O)c1cc(cc2c1nc([nH]2)c1ccc(cc1)c1nc2c([nH]1)cc(cc2S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3250040, "pref_name": "4-(3-ACETYL-4-METHOXYPHENYL)FURAN-2(5H)-ONE", "inchikey": "PTNTZAYEADFZLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O4/c1-8(14)11-5-9(3-4-12(11)16-2)10-6-13(15)17-7-10/h3-6H,7H2,1-2H3", "smiles": "COc1c(cc(cc1)C1=CC(=O)OC1)C(=O)C"}, {"compound_id": 3252022, "pref_name": "4-PYRROLIDINOPYRIDINE", "inchikey": "RGUKYNXWOWSRET-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h3-6H,1-2,7-8H2", "smiles": "C1CCN(C1)c1cc[nH+]cc1"}, {"compound_id": 3233166, "pref_name": "3-HYDROXYPYRIDINE-2,6-DIMETHANOL", "inchikey": "PFCXYKDOJQERJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3/c9-3-5-1-2-7(11)6(4-10)8-5/h1-2,9-11H,3-4H2", "smiles": "OCc1nc(CO)c(O)cc1"}, {"compound_id": 3262241, "pref_name": "IRON OXIDE (FE2O3)", "inchikey": "JEIPFZHSYJVQDO-UHFFFAOYSA-N", "inchi": "InChI=1S/2Fe.3O", "smiles": "[O--].[O--].[O--].[Fe+3].[Fe+3]"}, {"compound_id": 2319925, "pref_name": "ETHANE", "inchikey": "OTMSDBZUPAUEDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3", "smiles": "CC"}, {"compound_id": 3445518, "pref_name": "1-ACETYL-3-HYDROXY-5-METHYL-2-OXO-3-TRIFLUOROMETHYLINDOLE", "inchikey": "MUFFMJNIMVWMQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F3NO3/c1-6-3-4-9-8(5-6)11(19,12(13,14)15)10(18)16(9)7(2)17/h3-5,19H,1-2H3", "smiles": "CC(=O)N1C(=O)C(O)(c2cc(C)ccc12)C(F)(F)F"}, {"compound_id": 3221360, "pref_name": "METHYL 4-(BUTYLAMINO)BENZOATE", "inchikey": "IHRPJNDVWBJCEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-3-4-9-13-11-7-5-10(6-8-11)12(14)15-2/h5-8,13H,3-4,9H2,1-2H3", "smiles": "CCCCNc1ccc(cc1)C(=O)OC"}, {"compound_id": 3212141, "pref_name": "ARTABIN", "inchikey": "RLHPCSSGTQNSJN-DCOVWINISA-N", "smiles": "C[C@@H]1[C@@H]2CC/C(=CC[C@@H](/C(=C[C@H]2OC1=O)/C)O)/C"}, {"compound_id": 3238312, "pref_name": "N-ETHYL-N-[2-(PHOSPHONOOXY)ETHYL]PERFLUOROHEXANESULFONAMIDE", "inchikey": "WKGHYGHEIVLMOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11F13NO6PS/c1-2-24(3-4-30-31(25,26)27)32(28,29)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h2-4H2,1H3,(H2,25,26,27)", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCO[P](=O)(O)O)C"}, {"compound_id": 3208309, "pref_name": "11-FORMYLUNDECA-4,8-DIENOIC ACID", "inchikey": "SSFYNRWKIMUJHG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h3-6,11H,1-2,7-10H2,(H,14,15)", "smiles": "O=CCCC=CCCC=CCCC(=O)O"}, {"compound_id": 3226637, "pref_name": "DIETHYLADIPOYL DICHLORIDE", "inchikey": "LRFGHPBDYXVMQO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16Cl2O2/c1-3-10(4-2,9(12)14)7-5-6-8(11)13/h3-7H2,1-2H3", "smiles": "O=C(Cl)CCCC(C(=O)Cl)(CC)CC"}, {"compound_id": 3229491, "pref_name": "5-FLUOROLEVULINIC ACID", "inchikey": "MBVLGMJBSFUHKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)", "smiles": "O=C(O)CCC(=O)CF"}, {"compound_id": 3438447, "pref_name": "(E)-1-(4-AMINOPHENYL)-3-(2-CHLOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "NWJROPBGEICIOP-JXMROGBWSA-N", "inchi": "InChI=1S/C15H12ClNO/c16-14-4-2-1-3-11(14)7-10-15(18)12-5-8-13(17)9-6-12/h1-10H,17H2/b10-7+", "smiles": "Nc1ccc(cc1)C(=O)\\C=C\\c2ccccc2Cl"}, {"compound_id": 3447453, "pref_name": "(+/-)-2-NITROMETHYLENE-1-{(TETRAHYDRO-3-FURYL)METHYL}-HEXAHYDROPYRIMIDINE ", "inchikey": "OTZKTSPXBSGPRQ-JXMROGBWSA-N", "inchi": "InChI=1S/C10H17N3O3/c14-13(15)7-10-11-3-1-4-12(10)6-9-2-5-16-8-9/h7,9,11H,1-6,8H2/b10-7+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCCN1CC2CCOC2"}, {"compound_id": 3251107, "pref_name": "BENZOIC ACID, 3,6-DICHLORO-2-NITRO-, METHYL ESTER", "inchikey": "QAWANAKJSLISKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2NO4/c1-15-8(12)6-4(9)2-3-5(10)7(6)11(13)14/h2-3H,1H3", "smiles": "COC(=O)c1c(Cl)ccc(Cl)c1[N+](=O)[O-]"}, {"compound_id": 3430202, "pref_name": "2-(2-(2,4-DICHLOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "NVJPPNSZYVEFKO-GFMRDNFCSA-N", "inchi": "InChI=1S/C20H19Cl2N3OS/c1-3-13-4-7-15(8-5-13)23-19(26)11-16-12-27-20(25(16)2)24-18-9-6-14(21)10-17(18)22/h4-10,12H,3,11H2,1-2H3,(H,23,26)/b24-20-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(Cl)cc3Cl)\\N2C)cc1"}, {"compound_id": 3228487, "pref_name": "2-AMINO-N-(4-AMINO-3-BROMO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)BENZAMIDE", "inchikey": "YHYAQHDHPRUMPW-UHFFFAOYSA-N", "inchi": "InChI=1/C21H14BrN3O3/c22-13-9-15(25-21(28)12-7-3-4-8-14(12)23)16-17(18(13)24)20(27)11-6-2-1-5-10(11)19(16)26/h1-9H,23-24H2,(H,25,28)", "smiles": "O=C(NC1=CC(Br)=C(N)C=2C(=O)C=3C=CC=CC3C(=O)C12)C=4C=CC=CC4N"}, {"compound_id": 3250858, "pref_name": "ETHYL 2-OXO-4-PHENYLBUTYRATE", "inchikey": "STPXIOGYOLJXMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "smiles": "CCOC(=O)C(=O)CCc1ccccc1"}, {"compound_id": 3429470, "pref_name": "((1S)-5-{3-[4-(TRIFLUOROMETHYL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "CATHVUDVAOYDLM-HNNXBMFYSA-N", "inchi": "InChI=1S/C21H21F3O4/c22-21(23,24)16-4-6-17(7-5-16)27-10-1-11-28-18-8-9-19-14(12-18)2-3-15(19)13-20(25)26/h4-9,12,15H,1-3,10-11,13H2,(H,25,26)/t15-/m0/s1", "smiles": "OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)C(F)(F)F)ccc12"}, {"compound_id": 3448284, "pref_name": "2-AMYLTHIO-5-(3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-1,3,4-OXADIAZOLE", "inchikey": "FAAJHHXWOKYUHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N4OS/c1-4-6-7-8-19-13-15-14-12(18-13)11-9-10(5-2)16-17(11)3/h9H,4-8H2,1-3H3", "smiles": "CCCCCSc1oc(nn1)c2cc(CC)nn2C"}, {"compound_id": 3440135, "pref_name": "N-(3-METHOXYPHENYL)-2{2-(3-METHOXYPHENYL)ACETYL}HYDRAZINECARBOXAMIDE", "inchikey": "GNDSTFRVYRFRKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O4/c1-23-14-7-3-5-12(9-14)10-16(21)19-20-17(22)18-13-6-4-8-15(11-13)24-2/h3-9,11H,10H2,1-2H3,(H,19,21)(H2,18,20,22)", "smiles": "COc1cccc(CC(=O)NNC(=O)Nc2cccc(OC)c2)c1"}, {"compound_id": 3195799, "pref_name": "BUTYL MYRISTATE", "inchikey": "DHAZIUXMHRHVMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18(19)20-17-6-4-2/h3-17H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)OCCCC"}, {"compound_id": 3442069, "pref_name": "14ALPHA-HYDROXYWIDDROL", "inchikey": "MUNATWWFKAFAIN-SOUVJXGZSA-N", "inchi": "InChI=1S/C15H26O2/c1-13-6-4-7-14(2,11-16)12(13)5-8-15(3,17)10-9-13/h5,16-17H,4,6-11H2,1-3H3/t13-,14-,15+/m0/s1", "smiles": "C[C@]1(O)CC[C@]2(C)CCC[C@@](C)(CO)C2=CC1"}, {"compound_id": 3228798, "pref_name": "S-((PERFLUORO-5-METHYLHEXYL)ETHYL)-2-METHYLPROPENETHIOATE", "inchikey": "LDEYRMSHMYWNMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F15OS/c1-5(2)6(29)30-4-3-7(14,15)9(17,18)11(21,22)10(19,20)8(16,12(23,24)25)13(26,27)28/h1,3-4H2,2H3", "smiles": "CC(=C)C(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3244618, "pref_name": "TOLUENE-2,6-DIISOCYANATE", "inchikey": "RUELTTOHQODFPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3", "smiles": "Cc1c(cccc1N=C=O)N=C=O"}, {"compound_id": 3201467, "pref_name": "9,10-ANTHRACENEDIONE, 2-ACETYL-1,4-DIAMINO-", "inchikey": "GUUWHMTVVVFXIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O3/c1-7(19)10-6-11(17)12-13(14(10)18)16(21)9-5-3-2-4-8(9)15(12)20/h2-6H,17-18H2,1H3", "smiles": "CC(=O)c1c(N)c2c(c(N)c1)C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3455300, "pref_name": "1-(4-((1-METHYL-5-NITRO-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)PHENYL)ETHANONE", "inchikey": "SJNXPLIVUMZQEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O4/c1-11(21)12-3-6-14(7-4-12)24-10-17-18-15-9-13(20(22)23)5-8-16(15)19(17)2/h3-9H,10H2,1-2H3", "smiles": "CC(=O)c1ccc(OCc2nc3cc(ccc3n2C)[N+](=O)[O-])cc1"}, {"compound_id": 3430160, "pref_name": "2-(2-(4-BROMO-3-METHYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "IDYAXXSFBNAHAB-FLFQWRMESA-N", "inchi": "InChI=1S/C21H22BrN3OS/c1-4-15-5-7-16(8-6-15)23-20(26)12-18-13-27-21(25(18)3)24-17-9-10-19(22)14(2)11-17/h5-11,13H,4,12H2,1-3H3,(H,23,26)/b24-21-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(Br)c(C)c3)\\N2C)cc1"}, {"compound_id": 3431487, "pref_name": "8-(3-(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3-DIMETHYL-1H-IMIDAZO[1,2-F]PURINE-2,4(3H,8H)-DIONE ", "inchikey": "AEQRKKLCVSMSAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26ClN7O2/c1-25-19-18(20(31)26(2)22(25)32)30-14-13-29(21(30)24-19)8-4-7-27-9-11-28(12-10-27)17-6-3-5-16(23)15-17/h3,5-6,13-15H,4,7-12H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3n(CCCN4CCN(CC4)c5cccc(Cl)c5)ccn3c2C1=O"}, {"compound_id": 3220585, "pref_name": "FURFURYL ACETATE", "inchikey": "CKOYRRWBOKMNRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3", "smiles": "CC(=O)OCc1ccco1"}, {"compound_id": 3256630, "pref_name": "PERFLUOROOCTANOIC ACID (PFOA)", "inchikey": "SNGREZUHAYWORS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3195261, "pref_name": "NEURAMINIC ACID", "inchikey": "CERZMXAJYMMUDR-QBTAGHCHSA-N", "inchi": "InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9?/m0/s1", "smiles": "N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O"}, {"compound_id": 3237611, "pref_name": "TRIMETHYL[2-[(2-METHYL-1-OXOALLYL)AMINO]PROPYL]AMMONIUM METHYL SULPHATE", "inchikey": "IWQBMGQYDRKEHS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20N2O.CH4O4S/c1-8(2)10(13)11-9(3)7-12(4,5)6;1-5-6(2,3)4/h9H,1,7H2,2-6H3;1H3,(H,2,3,4)", "smiles": "O=C(NC(C)C[N+](C)(C)C)C(=C)C.O=S(=O)([O-])OC"}, {"compound_id": 3196219, "pref_name": "[(10-BROMODECYL)OXY]TRIMETHYLSILANE", "inchikey": "MARQGBSFGKRDJP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H29BrOSi/c1-16(2,3)15-13-11-9-7-5-4-6-8-10-12-14/h4-13H2,1-3H3", "smiles": "BrCCCCCCCCCCO[Si](C)(C)C"}, {"compound_id": 3209505, "pref_name": "RAMIXOTIDINE", "inchikey": "HIVRCMFJEMKPDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O3S/c1-18(2)11-14-5-6-15(22-14)12-23-9-7-17-16(20)13-4-3-8-19(21)10-13/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,17,20)", "smiles": "[Cl-].[Cl-].CN(C)Cc1oc(CSCCNC(=O)c2ccc[n+]([O-])c2)cc1.[H+].[H+]"}, {"compound_id": 2126285, "pref_name": "CLODRONIC ACID", "inchikey": "ACSIXWWBWUQEHA-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)", "smiles": "O=P(O)(O)C(Cl)(Cl)P(=O)(O)O"}, {"compound_id": 3427176, "pref_name": "OSTHOLE", "inchikey": "MBRLOUHOWLUMFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3", "smiles": "COc1ccc2C=CC(=O)Oc2c1CC=C(C)C"}, {"compound_id": 3247117, "pref_name": "N-((DIMETHYLAMINO)METHYL)ACRYLAMIDE", "inchikey": "OOUWNHAYYDNAOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O/c1-4-6(9)7-5-8(2)3/h4H,1,5H2,2-3H3,(H,7,9)", "smiles": "CN(C)CNC(=O)C=C"}, {"compound_id": 3240866, "pref_name": "1,3,7-TRIMETHYLNAPHTHALENE", "inchikey": "HXDVFWJRDVUZFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-9-4-5-12-7-10(2)6-11(3)13(12)8-9/h4-8H,1-3H3", "smiles": "Cc1cc2c(cc1)cc(C)cc2C"}, {"compound_id": 3256134, "pref_name": "TRIMETHYL-3-(TRIMETHOXYSILYL)PROPYLAMMONIUM CHLORIDE", "inchikey": "FYZFRYWTMMVDLR-UHFFFAOYSA-M", "inchi": "InChI=1/C9H24NO3Si.ClH/c1-10(2,3)8-7-9-14(11-4,12-5)13-6;/h7-9H2,1-6H3;1H/q+1;/p-1", "smiles": "[Cl-].O(C)[Si](OC)(OC)CCC[N+](C)(C)C"}, {"compound_id": 3456746, "pref_name": "ETHYL 2-(3,4-DIHYDRO-2-(1H-IMIDAZOL-1-YL)-3-PHENYLQUINAZOLIN-4-YL)ACETATE", "inchikey": "ODOXNMSBDNNFMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4O/c1-2-17(26)14-20-18-10-6-7-11-19(18)23-21(24-13-12-22-15-24)25(20)16-8-4-3-5-9-16/h3-13,15,20H,2,14H2,1H3", "smiles": "CCC(=O)CC1N(C(=Nc2ccccc12)n3ccnc3)c4ccccc4"}, {"compound_id": 3252771, "pref_name": "NIFLUMIC ACID TP 51 (NEG)", "inchikey": "CFPQFAFVFNGPHL-UHFFFAOYSA-L", "inchi": "InChI=1S/C7H6N2O4/c10-6(11)4-2-1-3-8-5(4)9-7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-2", "smiles": "[O-]C(=O)NC1=NC=CC=C1C([O-])=O"}, {"compound_id": 2322078, "pref_name": "TELENZEPINE", "inchikey": "VSWPGAIWKHPTKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25)", "smiles": "Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O"}, {"compound_id": 3217644, "pref_name": "CIS-3-METHYL-4-(PHENYLAMINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "AYSXUQVRTPEXOH-GXFFZTMASA-N", "inchi": "InChI=1/C13H19N3O/c1-10-9-15-8-7-13(10,12(14)17)16-11-5-3-2-4-6-11/h2-6,10,15-16H,7-9H2,1H3,(H2,14,17)", "smiles": "O=C(N)C1(NC=2C=CC=CC2)CCNCC1C"}, {"compound_id": 3219350, "pref_name": "PERFLUOROTETRAMETHYLTETRAOXAPENTADECANOICACIDME", "inchikey": "XCSZRHBSQLYKOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H3F29O6/c1-47-2(46)3(17,8(23,24)25)48-14(40,41)5(20,10(29,30)31)50-16(44,45)7(22,12(35,36)37)51-15(42,43)6(21,11(32,33)34)49-13(38,39)4(18,19)9(26,27)28/h1H3", "smiles": "COC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3448017, "pref_name": "N-(2-(5-BROMOTHIOPHEN-3-YL)ETHYL)-2,2-DICHLORO-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "QRHUTWNFVBWOPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16BrCl2NOS/c1-3-12(8(2)13(12,15)16)11(18)17-5-4-9-6-10(14)19-7-9/h6-8H,3-5H2,1-2H3,(H,17,18)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2csc(Br)c2"}, {"compound_id": 3256443, "pref_name": "C13 ALKYL AMIDOPROPYL AMINE OXIDE", "inchikey": "LQIINOMLGFVIBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19-21/h2-16,19H2,1H3,(H,18,20)", "smiles": "[O-][N+]([H])([H])CCCNC(CCCCCCCCCCCCC)=O"}, {"compound_id": 3244052, "pref_name": "2-BUTOXY-2-PHENYLACETOPHENONE", "inchikey": "DZZAHLOABNWIFA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20O2/c1-2-3-14-20-18(16-12-8-5-9-13-16)17(19)15-10-6-4-7-11-15/h4-13,18H,2-3,14H2,1H3", "smiles": "O=C(C=1C=CC=CC1)C(OCCCC)C=2C=CC=CC2"}, {"compound_id": 3233690, "pref_name": "FUMAROPHYCINE (O-ACETYLFUMARITINE)", "inchikey": "VIRGMCFNCOBYML-UHFFFAOYSA-N", "smiles": "CC(=O)OC1C2=C(CC13C4=CC(=C(C=C4CCN3C)OC)O)C=CC5=C2OCO5"}, {"compound_id": 3233538, "pref_name": "1,1,3,3,4,6-HEXAMETHYLINDAN-5-OL", "inchikey": "JNNVYXVBGLWKKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O/c1-9-7-11-12(10(2)13(9)16)15(5,6)8-14(11,3)4/h7,16H,8H2,1-6H3", "smiles": "Cc1cc2c(c(C)c1O)C(C)(C)CC2(C)C"}, {"compound_id": 3200056, "pref_name": "17-BROMO-9\u00df,11\u00df-EPOXY-21-HYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "HEKUKYICGJFGFQ-QDBZYVRYSA-N", "inchi": "InChI=1/C22H27BrO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,23)17(26)11-24/h6-7,9,12,15-16,18,24H,4-5,8,10-11H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(Br)(C(=O)CO)C4(C)CC5OC532)C"}, {"compound_id": 3259867, "pref_name": "N-(3-HYDROXYPROPYL)PHTHALIMIDE", "inchikey": "BSMILTTURCQDGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,13H,3,6-7H2", "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)CCCO"}, {"compound_id": 3443828, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(4-METHOXYPHENYL)AMIDE", "inchikey": "WTDFIUVSOHHNQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O5/c1-30-14-6-4-13(5-7-14)24-22(29)17-12-25(9-10-26)20-15-3-2-8-23-19(15)18(27)11-16(20)21(17)28/h2-8,11-12,26-27H,9-10H2,1H3,(H,24,29)", "smiles": "COc1ccc(NC(=O)C2=CN(CCO)c3c(cc(O)c4ncccc34)C2=O)cc1"}, {"compound_id": 3230768, "pref_name": "BUTYLPHENOL", "inchikey": "GJYCVCVHRSWLNY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8,11H,2-3,6H2,1H3", "smiles": "OC=1C=CC=CC1CCCC"}, {"compound_id": 3246756, "pref_name": "[\u039c-[2,2'-[ETHYLENEBIS(THIO)]BIS[2-METHYLPROPANE]-S:S']]HEXAHYDRODIBORON", "inchikey": "HPSWXOHTKYJSJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22S2/c1-9(2,3)11-7-8-12-10(4,5)6/h7-8H2,1-6H3", "smiles": "CC(C)(C)SCCSC(C)(C)C"}, {"compound_id": 3244288, "pref_name": "SELFOTEL", "inchikey": "LPMRCCNDNGONCD-RITPCOANSA-N", "inchi": "InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/t5-,6+/m1/s1", "smiles": "OC(=O)[C@@H]1C[C@@H](CCN1)C[P](O)(O)=O"}, {"compound_id": 3215278, "pref_name": "2,4-BIS(4-AMINOBENZYL)ANILINE", "inchikey": "KKVLCJIOPNYOQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3/c21-18-6-1-14(2-7-18)11-16-5-10-20(23)17(13-16)12-15-3-8-19(22)9-4-15/h1-10,13H,11-12,21-23H2", "smiles": "Nc1ccc(Cc2cc(Cc3ccc(N)cc3)c(N)cc2)cc1"}, {"compound_id": 3201334, "pref_name": "N-TRANS-CINNAMOYLIMIDAZOLE", "inchikey": "XVGXMXZUJNAGFZ-VOTSOKGWSA-N", "inchi": "InChI=1/C12H10N2O/c15-12(14-9-8-13-10-14)7-6-11-4-2-1-3-5-11/h1-10H", "smiles": "O=C(C=CC=1C=CC=CC1)N2C=NC=C2"}, {"compound_id": 2127354, "pref_name": "MEXILETINE", "inchikey": "VLPIATFUUWWMKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3", "smiles": "Cc1cccc(C)c1OCC(C)N"}, {"compound_id": 2124822, "pref_name": "OLODATEROL HYDROCHLORIDE", "inchikey": "KCEHVJZZIGJAAW-FERBBOLQSA-N", "inchi": "InChI=1S/C21H26N2O5.ClH/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17;/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26);1H/t18-;/m0./s1", "smiles": "COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl"}, {"compound_id": 2124336, "pref_name": "IOCETAMIC ACID", "inchikey": "GSVQIUGOUKJHRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)", "smiles": "CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I"}, {"compound_id": 3441385, "pref_name": "1-ALLYLOXY-2-PROPOXYBENZENE", "inchikey": "AQMUBHUJKKJZMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-3-9-13-11-7-5-6-8-12(11)14-10-4-2/h3,5-8H,1,4,9-10H2,2H3", "smiles": "CCCOc1ccccc1OCC=C"}, {"compound_id": 3248771, "pref_name": "DL-ALANINE", "inchikey": "QNAYBMKLOCPYGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)", "smiles": "CC(N)C(O)=O"}, {"compound_id": 3254723, "pref_name": "3-PHENYLPENT-4-ENAL", "inchikey": "XQTAGXUFCZLHIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O/c1-2-10(8-9-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2", "smiles": "O=CCC(C=C)C=1C=CC=CC1"}, {"compound_id": 3427023, "pref_name": "2-AMINO-N-P-TOLYLBENZAMIDE ", "inchikey": "ULNAKLMMGXHGJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15/h2-9H,15H2,1H3,(H,16,17)", "smiles": "Cc1ccc(NC(=O)c2ccccc2N)cc1"}, {"compound_id": 3244753, "pref_name": "PENTYL SULFIDE", "inchikey": "JOZDADPMWLVEJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22S/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCCSCCCCC"}, {"compound_id": 3454767, "pref_name": "6,6-DIMETHYL-6H-[1,3]DIOXOLO[4,5-G]CHROMENE", "inchikey": "KOSABCBYTYWFGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O3/c1-12(2)4-3-8-5-10-11(14-7-13-10)6-9(8)15-12/h3-6H,7H2,1-2H3", "smiles": "CC1(C)Oc2cc3OCOc3cc2C=C1"}, {"compound_id": 3207328, "pref_name": "(6Z)-NON-6-EN-1-OL", "inchikey": "XJHRZBIBSSVCEL-ARJAWSKDSA-N", "inchi": "InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3-", "smiles": "CCC=C/CCCCCO"}, {"compound_id": 3441680, "pref_name": "CARBAMIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,OMEGA-BROMO-DODECYL ESTER", "inchikey": "RFCUDHJWCCHJDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26BrN3O3S/c17-11-9-7-5-3-1-2-4-6-8-10-12-23-16(22)18-15(21)14-13-24-20-19-14/h13H,1-12H2,(H,18,21,22)", "smiles": "BrCCCCCCCCCCCCOC(=O)NC(=O)c1csnn1"}, {"compound_id": 3426690, "pref_name": "1-HEXANOL", "inchikey": "ZSIAUFGUXNUGDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3", "smiles": "CCCCCCO"}, {"compound_id": 3206381, "pref_name": "2-[2-[2-(TRIDECYLOXY)ETHOXY]ETHOXY]ETHANOL", "inchikey": "KLFVDTRVIFNWIH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-16-18-23-19-17-22-15-13-20/h20H,2-19H2,1H3", "smiles": "OCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3204257, "pref_name": "HALOPROGESTERONE", "inchikey": "GCCIFDUTISMRTG-RWYKMPJVSA-N", "inchi": "InChI=1S/C21H28BrFO2/c1-12(24)21(22)9-6-16-14-11-18(23)17-10-13(25)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18H,4-9,11H2,1-3H3/t14?,15?,16?,18-,19?,20?,21-/m0/s1", "smiles": "CC(=O)[C@@]1(Br)CCC2C3C[C@H](F)C4=CC(=O)CCC4(C)C3CCC12C"}, {"compound_id": 3249650, "pref_name": "7-KETODEOXYCHOLIC ACID", "inchikey": "RHCPKKNRWFXMAT-RRWYKFPJSA-N", "inchi": "InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O"}, {"compound_id": 3209902, "pref_name": "NORDINONE", "inchikey": "ALFAUJVLIRDQGD-MMTROXRISA-N", "inchi": "InChI=1S/C20H28O2/c1-19(2)8-7-14-15-5-4-12-10-13(21)6-9-20(12,3)18(15)17(22)11-16(14)19/h10,15,17-18,22H,4-9,11H2,1-3H3/t15-,17+,18+,20-/m0/s1", "smiles": "CC1(C)CCC2=C1C[C@@H](O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C"}, {"compound_id": 3223991, "pref_name": "1-(2-ETHYLBUTYL)CYCLOHEXANECARBONITRILE", "inchikey": "DRMOLJPDSCAGCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23N/c1-3-12(4-2)10-13(11-14)8-6-5-7-9-13/h12H,3-10H2,1-2H3", "smiles": "CCC(CC)CC1(CCCCC1)C#N"}, {"compound_id": 3205679, "pref_name": "ACETIC ACID, ETHOXY-, ETHYL ESTER", "inchikey": "CKSRFHWWBKRUKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-3-8-5-6(7)9-4-2/h3-5H2,1-2H3", "smiles": "CCOCC(=O)OCC"}, {"compound_id": 3196742, "pref_name": "3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-HENICOSAFLUORODODECANOYL CHLORIDE", "inchikey": "DYTUUAFTUFQJQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2ClF21O/c13-2(35)1-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)34/h1H2", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(Cl)=O"}, {"compound_id": 3460382, "pref_name": "5-(3-NAPHTHALEN-2-YL-ACRYLOYL)-2-THIOXO-DIHYDROPYRIMIDINE-4,6-DIONE", "inchikey": "OFPVIOVTTMWTNX-SOFGYWHQSA-N", "inchi": "InChI=1S/C17H12N2O3S/c20-13(14-15(21)18-17(23)19-16(14)22)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-9,14H,(H2,18,19,21,22,23)/b8-6+", "smiles": "O=C(\\C=C\\c1ccc2ccccc2c1)C3C(=O)NC(=S)NC3=O"}, {"compound_id": 3432023, "pref_name": "N,N'-(ETHANE-1,2-DIYL)BIS(3-METHYLBENZENESULFONAMIDE) ", "inchikey": "PTKBYSSHVPWNBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O4S2/c1-13-5-3-7-15(11-13)23(19,20)17-9-10-18-24(21,22)16-8-4-6-14(2)12-16/h3-8,11-12,17-18H,9-10H2,1-2H3", "smiles": "Cc1cccc(c1)S(=O)(=O)NCCNS(=O)(=O)c2cccc(C)c2"}, {"compound_id": 3232696, "pref_name": "4-CHLORO-3-NITROPHENYL CYCLOPROPYL KETONE", "inchikey": "UISHBVQQPVMSCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClNO3/c11-8-4-3-7(5-9(8)12(14)15)10(13)6-1-2-6/h3-6H,1-2H2", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)C(=O)C1CC1"}, {"compound_id": 3213211, "pref_name": "1,2-DIBROMOTETRACHLOROETHANE", "inchikey": "WJUKOGPNGRUXMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Br2Cl4/c3-1(5,6)2(4,7)8", "smiles": "ClC(Cl)(Br)C(Cl)(Cl)Br"}, {"compound_id": 3260720, "pref_name": "DROXICAINIDE", "inchikey": "HQFHMGCYZKLPRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O2/c1-12-7-4-5-9-14(12)17(3)16(20)15-10-6-8-13(2)18(15)11-19/h4-5,7,9,13,15,19H,6,8,10-11H2,1-3H3", "smiles": "CC1CCCC(N1CO)C(=O)N(C)c2ccccc2C"}, {"compound_id": 3203176, "pref_name": "METHYL 2-HYDROXY-4-METHYL-BENZOATE.", "inchikey": "UITFCFWKYAOJEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5,10H,1-2H3", "smiles": "COC(=O)c1ccc(C)cc1O"}, {"compound_id": 2319134, "pref_name": "RO-5045337", "inchikey": "QBGKPEROWUKSBK-QPPIDDCLSA-N", "inchi": "InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1", "smiles": "CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1"}, {"compound_id": 3197040, "pref_name": "SORBITAN, TETRADODECANOATE", "inchikey": "YWSDIOKOZYVZFR-OHTOXZDKSA-N", "inchi": "InChI=1S/C54H100O9/c1-5-9-13-17-21-25-29-33-37-41-49(55)59-45-47(61-50(56)42-38-34-30-26-22-18-14-10-6-2)53-54(63-52(58)44-40-36-32-28-24-20-16-12-8-4)48(46-60-53)62-51(57)43-39-35-31-27-23-19-15-11-7-3/h47-48,53-54H,5-46H2,1-4H3/t47-,48+,53-,54-/m1/s1", "smiles": "CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)[C@H]1OC[C@H](OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCC"}, {"compound_id": 3446737, "pref_name": "1-O-BETA-D-GLUCOPYRANOSYL-(2S,3S,4R,8Z)-2-N-(2'-HYDROXYTETRACOSANOYL)HEPTADECASPHINGA-8-ENE", "inchikey": "QZNIVVAKPLIDJX-BFCDFHHJSA-N", "inchi": "InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h27,29,39-46,48,50-56H,3-26,28,30-38H2,1-2H3,(H,49,57)/b29-27-/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCC\\C=C/CCCCCCCCC"}, {"compound_id": 3458504, "pref_name": "(S)-TERT-BUTYL 2-(3-(4-HYDROXY-3-METHOXYPHENYL)ACRYLAMIDO)-3-PHENYLPROPANOATE", "inchikey": "VFPPFIFIWQAYDT-YLZCUGDYSA-N", "inchi": "InChI=1S/C23H27NO5/c1-23(2,3)29-22(27)18(14-16-8-6-5-7-9-16)24-21(26)13-11-17-10-12-19(25)20(15-17)28-4/h5-13,15,18,25H,14H2,1-4H3,(H,24,26)/b13-11+/t18-/m0/s1", "smiles": "COc1cc(\\C=C\\C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)ccc1O"}, {"compound_id": 3242962, "pref_name": "BENZOYL CHLORIDE, 2-METHYL-", "inchikey": "GPZXFICWCMCQPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3", "smiles": "Cc1c(cccc1)C(=O)Cl"}, {"compound_id": 2323873, "pref_name": "13-DEOXYDOXORUBICIN", "inchikey": "RGVRUQHYQSORBY-JIGXQNLBSA-N", "inchi": "InChI=1S/C27H31NO10/c1-11-22(30)14(28)8-17(37-11)38-16-10-27(35,6-7-29)9-13-19(16)26(34)21-20(24(13)32)23(31)12-4-3-5-15(36-2)18(12)25(21)33/h3-5,11,14,16-17,22,29-30,32,34-35H,6-10,28H2,1-2H3/t11-,14-,16-,17-,22+,27-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(CCO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1"}, {"compound_id": 3439003, "pref_name": "(Z)-1-(2-(BIPHENYL-4-YL)-2-OXOETHYLAMINO)-4-(2,4-DIFLUOROBENZYLIDENE)-2-(4-FLUOROPHENYL)-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "WBTAQWMRFKCRBQ-YUMHPJSZSA-N", "inchi": "InChI=1S/C30H20F3N3O2/c31-24-13-10-22(11-14-24)29-35-27(16-23-12-15-25(32)17-26(23)33)30(38)36(29)34-18-28(37)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-17,34H,18H2/b27-16-", "smiles": "Fc1ccc(cc1)C2=N\\C(=C/c3ccc(F)cc3F)\\C(=O)N2NCC(=O)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3442606, "pref_name": "O-BENZYL-N-(2-HYDROXY ETHYL)CARBAMATE", "inchikey": "SAGINAGERRNGGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c12-7-6-11-10(13)14-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)", "smiles": "OCCNC(=O)OCc1ccccc1"}, {"compound_id": 3245829, "pref_name": "ESTRIOL TRIPROPIONATE", "inchikey": "ONMZMZJEZHMWQL-REUUDLSRSA-N", "inchi": "InChI=1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1", "smiles": "CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCc4c(ccc(OC(=O)CC)c4)[C@H]3CC[C@]2(C)[C@H]1OC(=O)CC"}, {"compound_id": 3430235, "pref_name": "2-(2-(3-BROMOPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-CHLOROPHENYL)ACETAMIDE", "inchikey": "NALBUNXMJDHHMQ-PYCFMQQDSA-N", "inchi": "InChI=1S/C18H15BrClN3OS/c1-23-16(10-17(24)21-14-7-5-13(20)6-8-14)11-25-18(23)22-15-4-2-3-12(19)9-15/h2-9,11H,10H2,1H3,(H,21,24)/b22-18-", "smiles": "CN1C(=CS/C/1=N\\c2cccc(Br)c2)CC(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3240633, "pref_name": "7-AMINO-4-HYDROXY-3-(PHENYLAZO)NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "XLFWWVGLOLLVHO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N3O4S/c17-11-6-7-13-10(8-11)9-14(24(21,22)23)15(16(13)20)19-18-12-4-2-1-3-5-12/h1-9,20H,17H2,(H,21,22,23)", "smiles": "OS(=O)(=O)c3cc1cc(N)ccc1c(O)c3N=Nc2ccccc2"}, {"compound_id": 3219191, "pref_name": "LEMILDIPINE", "inchikey": "PUZCETGPJQWIGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-7,9,14-15H,8H2,1-4H3,(H2,23,27)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC(C)C)COC(N)=O"}, {"compound_id": 3211784, "pref_name": "OCTANE, 1,8-DIIODO-", "inchikey": "KZDTZHQLABJVLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16I2/c9-7-5-3-1-2-4-6-8-10/h1-8H2", "smiles": "ICCCCCCCCI"}, {"compound_id": 3230721, "pref_name": "1-ETHYL-4-IODOBENZENE", "inchikey": "OOLSRHZMXAYDFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9I/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3", "smiles": "CCc1ccc(I)cc1"}, {"compound_id": 3431313, "pref_name": "AROMOLINE", "inchikey": "HGNHIFJNOKGSKI-WDYNHAJCSA-N", "inchi": "InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1", "smiles": "COc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)cc5)c4"}, {"compound_id": 3238305, "pref_name": "PYRIBUTICARB", "inchikey": "VTRWMTJQBQJKQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3", "smiles": "COc1cccc(n1)N(C)C(=S)Oc1cccc(c1)C(C)(C)C"}, {"compound_id": 3210801, "pref_name": "[2-[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO]PHENOXY]ETHYL]TRIMETHYLAMMONIUM METHYL SULPHATE", "inchikey": "VIMBCPUQCVRMQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H25N3O3.CH4O4S/c1-28(2,3)14-15-31-17-10-8-16(9-11-17)27-21-13-12-20(26)22-23(21)25(30)19-7-5-4-6-18(19)24(22)29;1-5-6(2,3)4/h4-13H,14-15H2,1-3H3,(H2-,26,27,29,30);1H3,(H,2,3,4)", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(N)C13)NC4=CC=C(OCC[N+](C)(C)C)C=C4.O=S(=O)([O-])OC"}, {"compound_id": 3230070, "pref_name": "BENZYL DIPHENYLGLYCOLATE", "inchikey": "LSDNYZKLTSRRSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O3/c22-20(24-16-17-10-4-1-5-11-17)21(23,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,23H,16H2", "smiles": "OC(C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3249480, "pref_name": "2-[4-[(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL)AZO]PHENYL]-6-METHYLBENZOTHIAZOLE-7-SULPHONIC ACID, COMPOUND WITH 2-(2-AMINOETHOXY)ETHANOL (1:1)", "inchikey": "YBSRJIYTLHYEJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5O4S2/c1-9-3-8-13-15(16(9)29(25,26)27)28-18(19-13)11-4-6-12(7-5-11)21-22-14-10(2)20-23-17(14)24/h3-8,10,14H,1-2H3,(H,25,26,27)", "smiles": "Cc1ccc2nc(sc2c1[S](O)(=O)=O)c3ccc(cc3)N=NC4C(=NNC4=O)C.NCCOCCO"}, {"compound_id": 3202253, "pref_name": "1,2-DINITROBENZENE", "inchikey": "IZUKQUVSCNEFMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H", "smiles": "O=N(=O)c1ccccc1N(=O)=O"}, {"compound_id": 3219380, "pref_name": "GLYCERIDES, C14 TRI", "inchikey": "CLJLWABDLPQTHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43-45(54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3", "smiles": "CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC"}, {"compound_id": 3207010, "pref_name": "5-(3-BROMO-1-OXOPROPOXY)PENTYL ACRYLATE", "inchikey": "FYEDZYLGISIBBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17BrO4/c1-2-10(13)15-8-4-3-5-9-16-11(14)6-7-12/h2H,1,3-9H2", "smiles": "BrCCC(=O)OCCCCCOC(=O)C=C"}, {"compound_id": 3195845, "pref_name": "DIPOTASSIUM DISODIUM 4,4'-BIS[[4-[(2-HYDROXYETHYL)AMINO]-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "HOMNZOFYIUJVJO-MBCFVHIPSA-J", "inchi": "InChI=1/C36H36N12O14S4.2K.2Na/c49-17-15-37-31-43-33(39-23-7-11-27(12-8-23)63(51,52)53)47-35(45-31)41-25-5-3-21(29(19-25)65(57,58)59)1-2-22-4-6-26(20-30(22)66(60,61)62)42-36-46-32(38-16-18-50)44-34(48-36)40-24-9-13-28(14-10-24)64(54,55)56;;;;/h1-14,19-20,49-50H,15-18H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[K+].[K+].O=S(=O)([O-])C1=CC=C(C=C1)NC=2N=C(N=C(N2)NCCO)NC3=CC=C(C=CC4=CC=C(C=C4S(=O)(=O)[O-])NC5=NC(=NC(=N5)NCCO)NC6=CC=C(C=C6)S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-]"}, {"compound_id": 3240951, "pref_name": "2-HYDROXYETHYL PICRAMIC ACID", "inchikey": "OABRBVCUJIJMOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O6/c12-2-1-9-6-3-5(10(14)15)4-7(8(6)13)11(16)17/h3-4,9,12-13H,1-2H2", "smiles": "OCCNc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 2126346, "pref_name": "CROLIBULIN", "inchikey": "JXONINOYTKKXQQ-CQSZACIVSA-N", "inchi": "InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1", "smiles": "COc1cc([C@H]2C(C#N)=C(N)Oc3c2ccc(N)c3N)cc(Br)c1OC"}, {"compound_id": 3230337, "pref_name": "LITHIUM N-ETHYL-P-TOLUENESULPHONAMIDATE", "inchikey": "KPDSXLLKIQTFBU-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,10,11,12)/p-1", "smiles": "[Li-].CCN=[S]([O-])(=O)c1ccc(C)cc1"}, {"compound_id": 3227842, "pref_name": "CHOLESTA-5,8-DIEN-3 BETA-OL", "inchikey": "VUKORTMHZDZZFR-BXAZICILSA-N", "inchi": "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21,23-24,28H,6-8,10-17H2,1-5H3/t19-,21+,23-,24+,26+,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3"}, {"compound_id": 3257228, "pref_name": "PENTYL (4-CHLORO-2-METHYLPHENOXY)ACETATE", "inchikey": "FEZMLSWZCMPMQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19ClO3/c1-3-4-5-8-17-14(16)10-18-13-7-6-12(15)9-11(13)2/h6-7,9H,3-5,8,10H2,1-2H3", "smiles": "CCCCCOC(=O)COc1c(C)cc(Cl)cc1"}, {"compound_id": 3246418, "pref_name": "PERFLUOROUNDECANAL", "inchikey": "SIGVLQANXAPTLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11HF21O/c12-2(13,1-33)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h1H", "smiles": "O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(C(F)(F)C(F)(F)C(F)(C(F)(F)F)F)F)F"}, {"compound_id": 3230966, "pref_name": "ACETAMIDE, 2,2-DICHLORO-N-(2, 4-DICHLOROBENZYL)-N-(2-HYDROXYETHYL)- (8CI)", "inchikey": "STLZCUYBVPNYED-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11Cl4NO2/c12-8-2-1-7(9(13)5-8)6-16(3-4-17)11(18)10(14)15/h1-2,5,10,17H,3-4,6H2", "smiles": "OCCN(Cc1ccc(Cl)cc1Cl)C(=O)C(Cl)Cl"}, {"compound_id": 3454787, "pref_name": "1,3-DINITRO-N-(PENTAN-3-YL)-5,5-DIPROPYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-AMINE", "inchikey": "NBLXMKSEKCIKNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33N3O4/c1-5-11-21(12-6-2)13-9-10-16-17(21)14-18(23(25)26)19(20(16)24(27)28)22-15(7-3)8-4/h14-15,22H,5-13H2,1-4H3", "smiles": "CCCC1(CCC)CCCc2c(c(NC(CC)CC)c(cc12)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3242939, "pref_name": "1,3-DICYCLOHEXYLUREA", "inchikey": "ADFXKUOMJKEIND-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)", "smiles": "C1CCC(CC1)NC(=O)NC2CCCCC2"}, {"compound_id": 3197886, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXATRIPENTACONTAN-1-OL", "inchikey": "ALJZTVRPEAUVRH-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3253148, "pref_name": "(\u00b1)-N-(2-HYDROXYETHYL)-2-[4-(2-METHYLPROPYL)PHENYL]PROPIONAMIDE", "inchikey": "JVGUNCHERKJFCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(18)16-8-9-17/h4-7,11-12,17H,8-10H2,1-3H3,(H,16,18)", "smiles": "CC(C)Cc1ccc(cc1)C(C)C(=O)NCCO"}, {"compound_id": 3238536, "pref_name": "2-CHLORO-4,6-BIS[(4,4,5,5,6,6,7,7,8,8,9,9,9-TRIDECAFLUORONONYL)OXY]-1,3,5-TRIAZINE", "inchikey": "CBCNBGCPSUHKHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12ClF26N3O2/c22-7-49-8(52-5-1-3-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(43,44)45)51-9(50-7)53-6-2-4-11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)21(46,47)48/h1-6H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOC1=NC(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=NC(Cl)=N1"}, {"compound_id": 3210987, "pref_name": "1,4-BUTANEDIAMINE, N-(2-AMINOETHYL)-", "inchikey": "VRPPEXGZBZBARW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2", "smiles": "NCCCCNCCN"}, {"compound_id": 2320068, "pref_name": "OXATOMIDE", "inchikey": "BAINIUMDFURPJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)", "smiles": "O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1"}, {"compound_id": 3441776, "pref_name": "MAESAQUINONE", "inchikey": "WQBCMSRNKZRXJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H44O4/c1-4-6-8-9-10-11-12-13-14-15-17-19-21(18-16-7-5-2)22-25(29)23(27)20(3)24(28)26(22)30/h21,27,30H,4-19H2,1-3H3", "smiles": "CCCCCCCCCCCCCC(CCCCC)C1=C(O)C(=O)C(=C(O)C1=O)C"}, {"compound_id": 3204759, "pref_name": "4-METHYLPENT-2-YNE-1,4-DIOL", "inchikey": "OVYWXUZVOLNCBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-6(2,8)4-3-5-7/h7-8H,5H2,1-2H3", "smiles": "CC(C)(O)C#CCO"}, {"compound_id": 3247691, "pref_name": "TRANDOLAPRILAT", "inchikey": "AHYHTSYNOHNUSH-HXFGRODQSA-N", "inchi": "InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1", "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(O)=O"}, {"compound_id": 3241222, "pref_name": "PHENETHYL 5-OXOPROLINATE", "inchikey": "VYNNRGPBBRKNNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15NO3/c15-12-7-6-11(14-12)13(16)17-9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)", "smiles": "O=C(OCCC=1C=CC=CC1)C2NC(=O)CC2"}, {"compound_id": 3448271, "pref_name": "2-ALLYLTHIO-5-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-1,3,4-THIADIAZOLE", "inchikey": "CCUUSJZZVFGJRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClN4S2/c1-4-6-17-11-14-13-10(18-11)9-8(12)7(5-2)15-16(9)3/h4H,1,5-6H2,2-3H3", "smiles": "CCc1nn(C)c(c1Cl)c2nnc(SCC=C)s2"}, {"compound_id": 3226381, "pref_name": "4,4'-ETHYLIDENEDIPHENYL DICYANATE", "inchikey": "SIZDMAYTWUINIG-UHFFFAOYSA-N", "smiles": "CC(C2=CC=C(OC#N)C=C2)C1=CC=C(OC#N)C=C1"}, {"compound_id": 3438550, "pref_name": "3-((E)-3-(3-BROMO-2-HYDROXY-4,6-DIMETHOXYPHENYL)-3-OXOPROP-1-ENYL)BENZONITRILE", "inchikey": "IBDWWJKCVATLKQ-VOTSOKGWSA-N", "inchi": "InChI=1S/C18H14BrNO4/c1-23-14-9-15(24-2)17(19)18(22)16(14)13(21)7-6-11-4-3-5-12(8-11)10-20/h3-9,22H,1-2H3/b7-6+", "smiles": "COc1cc(OC)c(C(=O)\\C=C\\c2cccc(c2)C#N)c(O)c1Br"}, {"compound_id": 3196108, "pref_name": "6-HYDROXY-2-NAPHTHYL DISULFIDE", "inchikey": "AHXGXXJEEHFHDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O2S2/c21-17-5-1-15-11-19(7-3-13(15)9-17)23-24-20-8-4-14-10-18(22)6-2-16(14)12-20/h1-12,21-22H", "smiles": "Oc1cc2ccc(SSc3cc4ccc(O)cc4cc3)cc2cc1"}, {"compound_id": 3457112, "pref_name": "2-(1-(2-(4-BROMOPHENYL)HYDRAZONO)ETHYL)-N,N-DIMETHYL-1,3-DITHIAN-5-AMINE", "inchikey": "APBKROGGTQQAKM-MHWRWJLKSA-N", "inchi": "InChI=1S/C14H20BrN3S2/c1-10(14-19-8-13(9-20-14)18(2)3)16-17-12-6-4-11(15)5-7-12/h4-7,13-14,17H,8-9H2,1-3H3/b16-10+", "smiles": "CN(C)C1CSC(SC1)\\C(=N\\Nc2ccc(Br)cc2)\\C"}, {"compound_id": 3200939, "pref_name": "NSC636588", "inchikey": "RVYZVGKIODSCSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO3/c1-13-19(15-5-9-17(24-3)10-6-15)22-20(14(2)21(13)23)16-7-11-18(25-4)12-8-16/h5-14,19-20,22H,1-4H3", "smiles": "CC1C(NC(C(C1=O)C)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC"}, {"compound_id": 3459045, "pref_name": "3-CHLORO-2-(PROPAN-2-YLOXY)-3,4-DIHYDRO-2H-1-BENZOTHIOPYRAN-4-OL", "inchikey": "AAGPWJDBHBNNOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO2S/c1-7(2)15-12-10(13)11(14)8-5-3-4-6-9(8)16-12/h3-7,10-12,14H,1-2H3", "smiles": "CC(C)OC1Sc2ccccc2C(O)C1Cl"}, {"compound_id": 3259837, "pref_name": "(+)-CORYDINE ", "inchikey": "IDQUPXZJURZAGF-ZDUSSCGKSA-N", "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC)O)OC"}, {"compound_id": 3224327, "pref_name": "2-VINYLPHENOL", "inchikey": "JESXATFQYMPTNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O/c1-2-7-5-3-4-6-8(7)9/h2-6,9H,1H2", "smiles": "Oc1ccccc1C=C"}, {"compound_id": 3216314, "pref_name": "3\u00df,21-DIHYDROXY-16A-METHYLPREGN-5-EN-20-ONE 21-ACETATE", "inchikey": "LIZWBGZACPSUNY-MDXUQPGDSA-N", "inchi": "InChI=1/C24H36O4/c1-14-11-20-18-6-5-16-12-17(26)7-9-23(16,3)19(18)8-10-24(20,4)22(14)21(27)13-28-15(2)25/h5,14,17-20,22,26H,6-13H2,1-4H3", "smiles": "O=C(OCC(=O)C1C(C)CC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C"}, {"compound_id": 3238874, "pref_name": "PSORALEN,8-METHYL", "inchikey": "IVUMRIXSXVKOMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O3/c1-7-11-9(4-5-14-11)6-8-2-3-10(13)15-12(7)8/h2-6H,1H3", "smiles": "CC1=C2OC=CC2=CC2=C1OC(=O)C=C2"}, {"compound_id": 3226731, "pref_name": "N,N-DIMETHYLPYRROLIDINE-1-BUTYLAMINE", "inchikey": "HDYZARWVRHUPFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N2/c1-11(2)7-3-4-8-12-9-5-6-10-12/h3-10H2,1-2H3", "smiles": "CN(C)CCCCN1CCCC1"}, {"compound_id": 3249185, "pref_name": "2,6-OCTADIENE, 1-ETHOXY-3,7-DIMETHYL-, (2E)-", "inchikey": "LOUIMJFJROISMD-FMIVXFBMSA-N", "inchi": "InChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+", "smiles": "CCOC/C=C(C)/CCC=C(C)C"}, {"compound_id": 3242652, "pref_name": "2,4,6-TRINITRO-1,3-DIMETHYL-5-TERT-BUTYLBENZENE", "inchikey": "XMWRWTSZNLOZFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3", "smiles": "Cc1c(c(C)c(c(c1N(=O)=O)C(C)(C)C)N(=O)=O)N(=O)=O"}, {"compound_id": 3244697, "pref_name": "N-(1-CYANOETHYL)FORMAMIDE", "inchikey": "ONONIESHMTZAKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2O/c1-4(2-5)6-3-7/h3-4H,1H3,(H,6,7)", "smiles": "CC(NC=O)C#N"}, {"compound_id": 3451681, "pref_name": "3-CHLORO-4-(2-MERCAPTOQUINOLIN-3-YL)-1-PHENYLAZETIDIN-2-ONE", "inchikey": "WYFLWOIJZBNMJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN2OS/c19-15-16(21(18(15)22)12-7-2-1-3-8-12)13-10-11-6-4-5-9-14(11)20-17(13)23/h1-10,15-16H,(H,20,23)", "smiles": "Sc1nc2ccccc2cc1C3C(Cl)C(=O)N3c4ccccc4"}, {"compound_id": 3210749, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAPENTAPENTACONTAN-1-OL", "inchikey": "AHXVFURRUSTHBO-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3257596, "pref_name": "DISODIUM 4,4'-[(PHENYLMETHYLENE)BIS[4,1-PHENYLENEAZO(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOLE-4,1-DIYL)]]BIS[3-CHLORO-5-METHYLBENZENESULPHONATE]", "inchikey": "COZSRKYXXRGOIH-UHFFFAOYSA-L", "inchi": "InChI=1/C41H34Cl2N8O8S2.2Na/c1-22-18-31(60(54,55)56)20-33(42)38(22)50-40(52)36(24(3)48-50)46-44-29-14-10-27(11-15-29)35(26-8-6-5-7-9-26)28-12-16-30(17-13-28)45-47-37-25(4)49-51(41(37)53)39-23(2)19-32(21-34(39)43)61(57,58)59;;/h5-21,35-37H,1-4H3,(H,54,55,56)(H,57,58,59);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=C2)C(C=3C=CC=CC3)C4=CC=C(N=NC5C(=O)N(N=C5C)C6=C(Cl)C=C(C=C6C)S(=O)(=O)[O-])C=C4)C7=C(Cl)C=C(C=C7C)S(=O)(=O)[O-]"}, {"compound_id": 3244277, "pref_name": "CYCLOHEXANAMINE, 1-ETHYNYL-", "inchikey": "GDKOYYDQISQOMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N/c1-2-8(9)6-4-3-5-7-8/h1H,3-7,9H2", "smiles": "NC1(CCCCC1)C#C"}, {"compound_id": 3454396, "pref_name": "N-HEXADECYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "OHOLDERBQGWQHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34Cl6N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-19-30-17(20(22,23)24)29-18(31-19)21(25,26)27/h2-16H2,1H3,(H,28,29,30,31)", "smiles": "CCCCCCCCCCCCCCCCNc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3259699, "pref_name": "2-[(ACRYLOYLOXY)METHYL]-2-[[[BIS[3-(ACRYLOYLOXY)-2,2-BIS[(ACRYLOYLOXY)METHYL]PROPOXY](3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)SILYL]OXY]METHYL]PROPANE-1,3-DIYL DIACRYLATE", "inchikey": "BNJYLQUDLJSQIH-UHFFFAOYSA-N", "inchi": "InChI=1/C50H55F13O21Si/c1-10-33(64)73-21-42(22-74-34(65)11-2,23-75-35(66)12-3)30-82-85(20-19-45(51,52)46(53,54)47(55,56)48(57,58)49(59,60)50(61,62)63,83-31-43(24-76-36(67)13-4,25-77-37(68)14-5)26-78-38(69)15-6)84-32-44(27-79-39(70)16-7,28-80-40(71)17-8)29-81-41(72)18-9/h10-18H,1-9,19-32H2", "smiles": "O=C(OCC(COC(=O)C=C)(COC(=O)C=C)CO[Si](OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C"}, {"compound_id": 3450501, "pref_name": "METHYL CUCURBATE", "inchikey": "OOYCGMQJIWHWHA-YYEJGFRBSA-N", "inchi": "InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-12,14H,3,6-9H2,1-2H3/b5-4-/t10-,11+,12+/m1/s1", "smiles": "CC\\C=C/C[C@@H]1[C@@H](O)CC[C@@H]1CC(=O)OC"}, {"compound_id": 3430055, "pref_name": "2-TRIFLUOROMETHYL-5-(4'-METHOXYPHENYL)-6-PHENYLIMIDAZO[2,1-B]-1,3,4-THIADIAZOLE ", "inchikey": "JXWYMEUIGPXFJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12F3N3OS/c1-25-13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)22-17-24(15)23-16(26-17)18(19,20)21/h2-10H,1H3", "smiles": "COc1ccc(cc1)c2c(nc3sc(nn23)C(F)(F)F)c4ccccc4"}, {"compound_id": 3237054, "pref_name": "4-MORPHOLINOPHENOL", "inchikey": "GPPRMDWJKBFBMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c12-10-3-1-9(2-4-10)11-5-7-13-8-6-11/h1-4,12H,5-8H2", "smiles": "Oc1ccc(cc1)N1CCOCC1"}, {"compound_id": 3205443, "pref_name": "BIS(2-((2-METHYL-1-OXOALLYL)OXY)ETHYL) DIHYDROGEN BENZENE-1,2,4,5-TETRACARBOXYLATE", "inchikey": "QRHPRZPOTQIIMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22O12/c1-11(2)19(27)31-5-7-33-21(29)15-9-13(17(23)24)14(18(25)26)10-16(15)22(30)34-8-6-32-20(28)12(3)4/h9-10H,1,3,5-8H2,2,4H3,(H,23,24)(H,25,26)", "smiles": "CC(=C)C(=O)OCCOC(=O)c1c(cc(C(=O)O)c(c1)C(=O)O)C(=O)OCCOC(=O)C(=C)C"}, {"compound_id": 3435766, "pref_name": "N'-(4-(4-CHLOROPHENYLAMINO)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "ZGQKGCTYOWSQJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClN9O/c21-14-4-6-15(7-5-14)24-18-26-19(25-16-3-1-2-10-23-16)28-20(27-18)30-29-17(31)13-8-11-22-12-9-13/h1-12H,(H,29,31)(H3,23,24,25,26,27,28,30)", "smiles": "Clc1ccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2)cc1"}, {"compound_id": 3257093, "pref_name": "SODIUM 4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-PHENOXY-1-ANTHRYL)AMINO]-3,5-DIETHYLTOLUENE-2-SULPHONATE", "inchikey": "HTWGRXCSNNNIEK-UHFFFAOYSA-M", "inchi": "InChI=1/C31H28N2O6S.Na/c1-4-18-15-17(3)31(40(36,37)38)20(5-2)28(18)33-23-16-24(39-19-11-7-6-8-12-19)27(32)26-25(23)29(34)21-13-9-10-14-22(21)30(26)35;/h6-16,33H,4-5,32H2,1-3H3,(H,36,37,38);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC(OC=4C=CC=CC4)=C(N)C13)NC=5C(=CC(=C(C5CC)S(=O)(=O)[O-])C)CC"}, {"compound_id": 3232320, "pref_name": "BENZAMIDE, N,N'-[6,13-BIS(ACETYLAMINO)-2,9-DIETHOXY-3,10-TRIPHENODIOXAZINEDIYL]BIS-", "inchikey": "RVIBUAHWQKVQEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H34N6O8/c1-5-51-29-17-27-31(19-25(29)45-39(49)23-13-9-7-10-14-23)53-37-34(42-22(4)48)36-38(33(35(37)43-27)41-21(3)47)54-32-20-26(30(52-6-2)18-28(32)44-36)46-40(50)24-15-11-8-12-16-24/h7-20H,5-6H2,1-4H3,(H,41,47)(H,42,48)(H,45,49)(H,46,50)", "smiles": "CCOc1cc2N=c3c(NC(C)=O)c4Oc5cc(NC(=O)c6ccccc6)c(OCC)cc5N=c4c(NC(C)=O)c3Oc2cc1NC(=O)c1ccccc1"}, {"compound_id": 3262198, "pref_name": "C.I. SOLVENT ORANGE 7", "inchikey": "JBTHDAVBDKKSRW-FMQUCBEESA-N", "inchi": "InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,19H,1-2H3/b20-18-", "smiles": "Cc1cc(C)c(N/N=C/2C(=O)C=Cc3ccccc23)cc1"}, {"compound_id": 3209004, "pref_name": "4-TERT-BUTYL-A-CYCLOPROPYLBENZYL ALCOHOL", "inchikey": "MWCIRDOGSTYYAM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O/c1-14(2,3)12-8-6-11(7-9-12)13(15)10-4-5-10/h6-10,13,15H,4-5H2,1-3H3", "smiles": "OC(C1=CC=C(C=C1)C(C)(C)C)C2CC2"}, {"compound_id": 3195867, "pref_name": "PHENETHYLBORONIC ACID", "inchikey": "VPRUMANMDWQMNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2", "smiles": "OB(O)CCc1ccccc1"}, {"compound_id": 3261778, "pref_name": "3,5-BIS(TRIFLUOROMETHYL)BENZYL ALCOHOL", "inchikey": "BJTWPJOGDWRYDD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3,16H,4H2", "smiles": "FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)CO"}, {"compound_id": 3452002, "pref_name": "5-(2-PHENYL-1H-INDOL-3-YL)-7-(4-METHYLPHENYL)PYRIDO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "JJBDRNIIVDCLPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21N5/c1-17-11-13-18(14-12-17)23-15-21(25-27(29)30-16-31-28(25)33-23)24-20-9-5-6-10-22(20)32-26(24)19-7-3-2-4-8-19/h2-16,32H,1H3,(H2,29,30,31,33)", "smiles": "Cc1ccc(cc1)c2cc(c3c([nH]c4ccccc34)c5ccccc5)c6c(N)ncnc6n2"}, {"compound_id": 3458098, "pref_name": "7,8,9,10,11,12-HEXAHYDRO-12-PHENYL-[1,2,4]TRIAZOLO[2',3':3,4]PYRIMIDO[6,5-B]QUINOLINE", "inchikey": "KMQSLISPIDBKIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N5/c1-2-6-12(7-3-1)15-13-8-4-5-9-14(13)22-17-16(15)18-19-10-21-23(18)11-20-17/h1-3,6-7,10-11,15,22H,4-5,8-9H2", "smiles": "C1CCC2=C(C1)Nc3ncn4ncnc4c3C2c5ccccc5"}, {"compound_id": 3243515, "pref_name": "DIMETHOXANE", "inchikey": "PHMNXPYGVPEQSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3", "smiles": "CC1CC(OC(C)=O)OC(C)O1"}, {"compound_id": 3250522, "pref_name": "CYCLOHEXANE, (4-METHOXYBUTYL)-", "inchikey": "RJODNIAWMUBVRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-12-10-6-5-9-11-7-3-2-4-8-11/h11H,2-10H2,1H3", "smiles": "COCCCCC1CCCCC1"}, {"compound_id": 3220972, "pref_name": "3-ETHOXYACRYLOYL CHLORIDE", "inchikey": "SFMFACMIOWQIPR-ONEGZZNKSA-N", "inchi": "InChI=1/C5H7ClO2/c1-2-8-4-3-5(6)7/h3-4H,2H2,1H3", "smiles": "O=C(Cl)C=COCC"}, {"compound_id": 3449969, "pref_name": "RAC-O-METHYL-O-ETHYL-O-3,5,6-TRICHLORO-2-PYRIDYL PHOSPHOROTHIOATE", "inchikey": "JVPFGGFTJGNSEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Cl3NO3PS/c1-3-14-16(17,13-2)15-8-6(10)4-5(9)7(11)12-8/h4H,3H2,1-2H3", "smiles": "CCOP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3432141, "pref_name": "1-METHYL-2-(PHENOXYMETHYL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "DOTIMNZXXZGBPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O/c1-17-14-10-6-5-9-13(14)16-15(17)11-18-12-7-3-2-4-8-12/h2-10H,11H2,1H3", "smiles": "Cn1c(COc2ccccc2)nc3ccccc13"}, {"compound_id": 3198718, "pref_name": "INDAZIFLAM", "inchikey": "YFONKFDEZLYQDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20FN5/c1-8-4-5-11-7-9(2)13(12(11)6-8)19-16-21-14(10(3)17)20-15(18)22-16/h4-6,9-10,13H,7H2,1-3H3,(H3,18,19,20,21,22)", "smiles": "CC(F)c1nc(N)nc(NC2C(C)Cc3ccc(C)cc23)n1"}, {"compound_id": 3195708, "pref_name": "AMINES, TALLOW, 8+3 EO (R=CH3)", "inchikey": "ZXIISJPIJOOPPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H49NO11/c1-24(2-6-27-10-12-29-8-4-25)3-7-28-11-14-31-16-18-33-20-22-35-23-21-34-19-17-32-15-13-30-9-5-26/h25-26H,2-23H2,1H3", "smiles": "OCCOCCOCCN(C)CCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3261753, "pref_name": "TAUROSELCHOLIC ACID", "inchikey": "JCMLWGQJPSGGEI-HZAMXZRMSA-N", "inchi": "InChI=1S/C26H45NO7SSe/c1-15(13-36-14-23(31)27-8-9-35(32,33)34)18-4-5-19-24-20(12-22(30)26(18,19)3)25(2)7-6-17(28)10-16(25)11-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1", "smiles": "C[C@H](C[Se]CC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3251492, "pref_name": "C8 ALCOHOL, PREDOMINATELY LINEAR, 14 EO", "inchikey": "PNHRGVQXVKRGES-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74O15/c1-2-3-4-5-6-7-9-38-11-13-40-15-17-42-19-21-44-23-25-46-27-29-48-31-33-50-35-36-51-34-32-49-30-28-47-26-24-45-22-20-43-18-16-41-14-12-39-10-8-37/h37H,2-36H2,1H3", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3221245, "pref_name": "4'-ISOBUTYLPROPIOPHENONE", "inchikey": "GPZIKPBHFMNTOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-4-13(14)12-7-5-11(6-8-12)9-10(2)3/h5-8,10H,4,9H2,1-3H3", "smiles": "CCC(=O)c1ccc(CC(C)C)cc1"}, {"compound_id": 3437060, "pref_name": "3-CHLORO-1-PHENYL-4H-SPIRO[AZETIDINE-2,-3'-INDOLE]-2',4(1'H)-DIONE", "inchikey": "YYTWBZGWTZRWBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN2O2/c17-13-14(20)19(10-6-2-1-3-7-10)16(13)11-8-4-5-9-12(11)18-15(16)21/h1-9,13H,(H,18,21)", "smiles": "ClC1C(=O)N(c2ccccc2)C13C(=O)Nc4ccccc34"}, {"compound_id": 3198910, "pref_name": "SULFAPYRAZINE", "inchikey": "YEAICDDXRUOCKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-7-12-5-6-13-10/h1-7H,11H2,(H,13,14)", "smiles": "c1cc(ccc1N)S(=O)(=O)Nc2cnccn2"}, {"compound_id": 3246862, "pref_name": "THIOPHENE-3-ETHANOL", "inchikey": "YYPNNBPPDFTQFX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8OS/c7-3-1-6-2-4-8-5-6/h2,4-5,7H,1,3H2", "smiles": "OCCC1=CSC=C1"}, {"compound_id": 3452684, "pref_name": "N1-(2-BUTYRAMIDOETHYL)-N4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)TEREPHTHALAMIDE", "inchikey": "AMTCNOFQGKWKPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H37N3O3/c1-6-7-24(32)29-16-17-30-25(33)19-8-10-20(11-9-19)26(34)31-21-12-13-22-23(18-21)28(4,5)15-14-27(22,2)3/h8-13,18H,6-7,14-17H2,1-5H3,(H,29,32)(H,30,33)(H,31,34)", "smiles": "CCCC(=O)NCCNC(=O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C"}, {"compound_id": 3209199, "pref_name": "5-METHYLOCT-3-EN-2-ONE", "inchikey": "NECROWMNPAXETR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-4-5-8(2)6-7-9(3)10/h6-8H,4-5H2,1-3H3", "smiles": "O=C(C=CC(C)CCC)C"}, {"compound_id": 2324395, "pref_name": "DIMETHINDENE", "inchikey": "MVMQESMQSYOVGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3", "smiles": "CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1"}, {"compound_id": 3457087, "pref_name": "2-(4-CHLOROPHENYL)-2-CYANO-5-(DIETHOXYPHOSPHINOTHIOYLOXY)-1,3-DITHIANE", "inchikey": "XZLRMWJQVOLWLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClNO3PS3/c1-3-18-21(22,19-4-2)20-14-9-23-15(11-17,24-10-14)12-5-7-13(16)8-6-12/h5-8,14H,3-4,9-10H2,1-2H3", "smiles": "CCOP(=S)(OCC)OC1CSC(SC1)(C#N)c2ccc(Cl)cc2"}, {"compound_id": 3229952, "pref_name": "5-IODOWALLARDINE", "inchikey": "AXXYLTBQIQBTES-BYPYZUCNSA-N", "inchi": "InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1", "smiles": "N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O"}, {"compound_id": 3197483, "pref_name": "ADIPIC ACID, ESTERS WITH PENTAERYTHRITOL", "inchikey": "OWGMUUMIVUJVAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O7/c12-5-11(6-13,7-14)8-18-10(17)4-2-1-3-9(15)16/h12-14H,1-8H2,(H,15,16)", "smiles": "OCC(CO)(CO)COC(=O)CCCCC(O)=O"}, {"compound_id": 3442651, "pref_name": "2-AMINO-4-(2-CHLOROQUINOLIN-3-YL)-6-[(4-CHLOROPHENYL)SULFANYL]PYRIDINE-3,5-DICARBONITRILE", "inchikey": "PPWZTIMDMPADFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H11Cl2N5S/c23-13-5-7-14(8-6-13)30-22-17(11-26)19(16(10-25)21(27)29-22)15-9-12-3-1-2-4-18(12)28-20(15)24/h1-9H,(H2,27,29)", "smiles": "Nc1nc(Sc2ccc(Cl)cc2)c(C#N)c(c3cc4ccccc4nc3Cl)c1C#N"}, {"compound_id": 3201005, "pref_name": "PHENOL, 4,4'-(1,1-DIOXIDO-3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS[2-BROMO-3-METHYL-6-(1-METHYLETHYL)-, MONOSODIUM SALT", "inchikey": "NMKFVGALBGZKGW-UHFFFAOYSA-M", "inchi": "InChI=1S/C27H28Br2O5S/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6/h7-14,30H,1-6H3,(H,32,33,34)/b23-21+", "smiles": "[Na+].CC(C)c1cc(/C(=C/2C=C(C(C)C)C(=O)C(=C2C)Br)/c2c(cccc2)S(=O)(=O)[O-])c(C)c(Br)c1O"}, {"compound_id": 3196249, "pref_name": "C.I. PIGMENT RED 22", "inchikey": "XYZMEPHFXJHGIX-UHFFFAOYSA-N", "inchi": "InChI=1/C24H18N4O4/c1-15-11-12-18(28(31)32)14-21(15)26-27-22-19-10-6-5-7-16(19)13-20(23(22)29)24(30)25-17-8-3-2-4-9-17/h2-14,29H,1H3,(H,25,30)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4C)[N+](=O)[O-])=C2O"}, {"compound_id": 3251934, "pref_name": "HEPTACHLOROFLUOROPROPANE", "inchikey": "UVWLSLSDRXOZKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl7F/c4-1(5,2(6,7)8)3(9,10)11", "smiles": "FC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3207125, "pref_name": "HALETAZOLE", "inchikey": "TXOKWXJQVFUUDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2OS/c1-3-22(4-2)11-12-23-16-8-5-14(6-9-16)19-21-17-13-15(20)7-10-18(17)24-19/h5-10,13H,3-4,11-12H2,1-2H3", "smiles": "CCN(CC)CCOc1ccc(cc1)c2sc3ccc(Cl)cc3n2"}, {"compound_id": 3198822, "pref_name": "1,4-BENZENEDIAMINE, N,N'-BIS(1-METHYLHEPTYLIDENE)-", "inchikey": "JWJHHWVHDVQCJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H36N2/c1-5-7-9-11-13-19(3)23-21-15-17-22(18-16-21)24-20(4)14-12-10-8-6-2/h15-18H,5-14H2,1-4H3/b23-19+,24-20+", "smiles": "CCCCCCC(=Nc1ccc(cc1)N=C(C)CCCCCC)C"}, {"compound_id": 2126733, "pref_name": "FLOMOXEF", "inchikey": "UHRBTBZOWWGKMK-DOMZBBRYSA-N", "inchi": "InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1", "smiles": "CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21"}, {"compound_id": 3458060, "pref_name": "1-{[2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL]METHYL}PIPERIDINE-4-CARBOXYLIC ACID", "inchikey": "BAEBABIKCWJWDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N5O2/c26-20(27)16-9-11-25(12-10-16)13-14-5-7-15(8-6-14)17-3-1-2-4-18(17)19-21-23-24-22-19/h1-8,16H,9-13H2,(H,26,27)(H,21,22,23,24)", "smiles": "OC(=O)C1CCN(Cc2ccc(cc2)c3ccccc3c4nnn[nH]4)CC1"}, {"compound_id": 3231539, "pref_name": "(S)-TOMOXETINE", "inchikey": "VHGCDTVCOLNTBX-KRWDZBQOSA-N", "inchi": "InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m0/s1", "smiles": "Cc1ccccc1O[C@@H](CCNC)c1ccccc1"}, {"compound_id": 2133602, "pref_name": "ARTICAINE", "inchikey": "QTGIAADRBBLJGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)", "smiles": "CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC"}, {"compound_id": 3255196, "pref_name": "2-HYDROXY-3-(PHOSPHONOOXY)PROPYL OLEATE", "inchikey": "WRGQSWVCFNIUNZ-KTKRTIGZSA-N", "inchi": "InChI=1/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)O"}, {"compound_id": 3452945, "pref_name": "2-((1-(4-(4-(4-FLUOROBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "CVPYKITUAIMPIP-AKRRJCTQSA-N", "inchi": "InChI=1S/C22H18FN5O2S/c1-13(26-27-22-25-20(29)12-31-22)16-5-9-18(10-6-16)28-14(2)24-19(21(28)30)11-15-3-7-17(23)8-4-15/h3-11H,12H2,1-2H3,(H,25,27,29)/b19-11-,26-13+", "smiles": "C\\C(=N/N=C\\1/NC(=O)CS1)\\c2ccc(cc2)N3C(=N\\C(=C/c4ccc(F)cc4)\\C3=O)C"}, {"compound_id": 3226626, "pref_name": "BISDEMETHOXYCURCUMIN", "inchikey": "PREBVFJICNPEKM-YDWXAUTNSA-N", "inchi": "InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+", "smiles": "c1cc(ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(cc1)O)O"}, {"compound_id": 3210515, "pref_name": "2-HEXYLIDENECYCLOPENTANONE", "inchikey": "WZPGQHVPSKTELT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h7H,2-6,8-9H2,1H3", "smiles": "O=C1C(=CCCCCC)CCC1"}, {"compound_id": 3231603, "pref_name": "[(1S,7AR)-2,3,5,7A-TETRAHYDRO-1-HYDROXY-1H-PYRROLIZIN-7-YL]METHYL (2S,3S)-2,3-DIHYDROXY-2-(1-METHYLETHYL)BUTANOATE (ECHINATINE)", "inchikey": "SFVVQRJOGUKCEG-DNVSUFBTSA-N", "inchi": "InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-/m0/s1", "smiles": "C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O"}, {"compound_id": 3447450, "pref_name": "(+/-)-1-BENZOYL-2-NITRO-3-(TETRAHYDRO-3-FURYLMETHYL)-GUANIDINE", "inchikey": "MFICUGOQQPIEJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O4/c18-12(11-4-2-1-3-5-11)15-13(16-17(19)20)14-8-10-6-7-21-9-10/h1-5,10H,6-9H2,(H2,14,15,16,18)", "smiles": "[O-][N+](=O)\\N=C(\\NCC1CCOC1)/NC(=O)c2ccccc2"}, {"compound_id": 2324143, "pref_name": "PIVAGABINE", "inchikey": "SRPNQDXRVRCTNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)", "smiles": "CC(C)(C)C(=O)NCCCC(=O)O"}, {"compound_id": 2127982, "pref_name": "RABEPRAZOLE", "inchikey": "YREYEVIYCVEVJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)", "smiles": "COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C"}, {"compound_id": 3221116, "pref_name": "1-(1-PHENYLPENTYL) HYDROGEN CAMPHORATE", "inchikey": "PZYBFENHRQSYMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H30O4/c1-5-6-12-17(15-10-8-7-9-11-15)25-19(24)21(4)14-13-16(18(22)23)20(21,2)3/h7-11,16-17H,5-6,12-14H2,1-4H3,(H,22,23)", "smiles": "CCCCC(OC(=O)C1(C)CCC(C(=O)O)C1(C)C)c2ccccc2"}, {"compound_id": 2319214, "pref_name": "ORM-13070", "inchikey": "VGIYMYGMVXPMKV-KRWDZBQOSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1", "smiles": "COCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1"}, {"compound_id": 3448406, "pref_name": "(1S,3AS,4R,6AR)-1-((2R,3R/2S,3S)-2-BUTYL-7-METHOXY-3-(METHOXYMETHYL)-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)-4-(2,6-DIMETHOXYPHENOXY)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "ZABSNSBQSJZRCL-YHBOMBQASA-N", "inchi": "InChI=1S/C29H38O10/c1-6-7-9-19-25(15-31-2)38-23-12-17(22(34-5)13-24(23)37-19)26-18-14-35-28(29(18,30)16-36-26)39-27-20(32-3)10-8-11-21(27)33-4/h8,10-13,18-19,25-26,28,30H,6-7,9,14-16H2,1-5H3/t18-,19-,25-,26-,28-,29-/m1/s1", "smiles": "CCCC[C@H]1Oc2cc(OC)c(cc2O[C@@H]1COC)[C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34"}, {"compound_id": 2322360, "pref_name": "TTC-352", "inchikey": "UDBMVVLTKJMPCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H", "smiles": "Oc1ccc(Oc2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1"}, {"compound_id": 3205350, "pref_name": "3-[[1-(3-CHLOROPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-4-HYDROXY-5-NITROBENZENESULPHONIC ACID", "inchikey": "LKEVQWMUALHPNS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12ClN5O7S/c1-8-14(16(24)21(20-8)10-4-2-3-9(17)5-10)19-18-12-6-11(30(27,28)29)7-13(15(12)23)22(25)26/h2-7,14,23H,1H3,(H,27,28,29)", "smiles": "O=C1N(N=C(C)C1N=NC=2C=C(C=C(C2O)[N+](=O)[O-])S(=O)(=O)O)C=3C=CC=C(Cl)C3"}, {"compound_id": 3213172, "pref_name": "ETHYL 3-ETHYL-3-HYDROXY-2-METHYLNONAN-1-OATE", "inchikey": "OYUIXKXWTCGKRH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O3/c1-5-8-9-10-11-14(16,6-2)12(4)13(15)17-7-3/h12,16H,5-11H2,1-4H3", "smiles": "O=C(OCC)C(C)C(O)(CC)CCCCCC"}, {"compound_id": 3196629, "pref_name": "ISAZOPHOS-METHYL", "inchikey": "DGBPBDHXEBEPBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13ClN3O3PS/c1-5(2)11-6(8)9-7(10-11)14-15(16,12-3)13-4/h5H,1-4H3", "smiles": "CO[P](=S)(OC)Oc1nn(C(C)C)c(Cl)n1"}, {"compound_id": 3445505, "pref_name": "4-[5-(2,5-DIMETHOXYPHENYL)-3-PHENYLPYRAZOL-1-YL]BENZENESULFONAMIDE", "inchikey": "GKKOHFNFILFMOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O4S/c1-29-18-10-13-23(30-2)20(14-18)22-15-21(16-6-4-3-5-7-16)25-26(22)17-8-11-19(12-9-17)31(24,27)28/h3-15H,1-2H3,(H2,24,27,28)", "smiles": "COc1ccc(OC)c(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)c4ccccc4"}, {"compound_id": 3427393, "pref_name": "2-ACETYL-7-METHOXY-BENZOFURAN-4-CARBOXYLIC ACID PYRIDIN-4-YLAMIDE ", "inchikey": "PVLQCKVDYPCWRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O4/c1-10(20)15-9-13-12(3-4-14(22-2)16(13)23-15)17(21)19-11-5-7-18-8-6-11/h3-9H,1-2H3,(H,18,19,21)", "smiles": "COc1ccc(C(=O)Nc2ccncc2)c3cc(oc13)C(=O)C"}, {"compound_id": 3249620, "pref_name": "NITENPYRAM", "inchikey": "CFRPSFYHXJZSBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3", "smiles": "CCN(CC1=CC=C(Cl)N=C1)C(NC)=C[N+]([O-])=O"}, {"compound_id": 3246217, "pref_name": "TIZANIDINE M6", "inchikey": "COUBTDJHGNWOFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN5OS/c10-4-3-5(16)7-8(15-17-14-7)6(4)13-9-11-1-2-12-9/h3,16H,1-2H2,(H2,11,12,13)", "smiles": "C1CNC(=N1)Nc1c(cc(c2c1nsn2)O)Cl"}, {"compound_id": 3443959, "pref_name": "N-(5-(ETHYLTHIO)-1,3,4-THIADIAZOL-2-YL)-2-PHENYLQUINOLINE-4-CARBOXAMIDE", "inchikey": "AKNOFIBDFSVONX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4OS2/c1-2-26-20-24-23-19(27-20)22-18(25)15-12-17(13-8-4-3-5-9-13)21-16-11-7-6-10-14(15)16/h3-12H,2H2,1H3,(H,22,23,25)", "smiles": "CCSc1nnc(NC(=O)c2cc(nc3ccccc23)c4ccccc4)s1"}, {"compound_id": 3254127, "pref_name": "2-METHYL-5-(1-METHYLETHYLIDENE)CYCLOHEXYL PROPIONATE", "inchikey": "BJSRPZMUHWIMMD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h10,12H,5-8H2,1-4H3", "smiles": "O=C(OC1CC(=C(C)C)CCC1C)CC"}, {"compound_id": 3232835, "pref_name": "5-METHYL-1H-INDOLE-3-ETHYLAMINE MONOHYDROCHLORIDE", "inchikey": "PYOUAIQXJALPKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3", "smiles": "[H+].[Cl-].Cc1ccc2[nH]cc(CCN)c2c1"}, {"compound_id": 3260288, "pref_name": "2-(DECYLOXY)CYCLOHEXAN-1-OL", "inchikey": "KVBCPXQQODIKLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-11-14-18-16-13-10-9-12-15(16)17/h15-17H,2-14H2,1H3", "smiles": "OC1CCCCC1OCCCCCCCCCC"}, {"compound_id": 3249094, "pref_name": "BENZALDEHYDE, 4-AMINO-", "inchikey": "VATYWCRQDJIRAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2", "smiles": "Nc1ccc(C=O)cc1"}, {"compound_id": 3442649, "pref_name": "6-[N4-(4-ACETYLAMINO)BENZENE SULFONYL)PIPERAZINYL-N1-PROPYL]-5,7-DIPHENYL-2,3-DIHYDRO-1H-1,4-DIAZEPINE", "inchikey": "OZWQFDJCSHZYDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H37N5O3S/c1-25(38)35-28-14-16-29(17-15-28)41(39,40)37-23-21-36(22-24-37)20-8-13-30-31(26-9-4-2-5-10-26)33-18-19-34-32(30)27-11-6-3-7-12-27/h2-7,9-12,14-17,30H,8,13,18-24H2,1H3,(H,35,38)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CCCC3C(=NCCN=C3c4ccccc4)c5ccccc5)CC2"}, {"compound_id": 3237739, "pref_name": "(1,1,2,2-TETRAFLUOROETHOXY)ETHYLENE", "inchikey": "DJMQRXRWMWKDAP-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4F4O/c1-2-9-4(7,8)3(5)6/h2-3H,1H2", "smiles": "FC(F)C(F)(F)OC=C"}, {"compound_id": 2125042, "pref_name": "PRAVASTATIN SODIUM", "inchikey": "VWBQYTRBTXKKOG-IYNICTALSA-M", "inchi": "InChI=1S/C23H36O7.Na/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);/q;+1/p-1/t13-,14-,16+,17+,18+,19-,20-,22-;/m0./s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]"}, {"compound_id": 3219330, "pref_name": "2,2'-BIQUINOLYL", "inchikey": "WPTCSQBWLUUYDV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H", "smiles": "N=1C(=CC=C2C=CC=CC12)C3=NC4=CC=CC=C4C=C3"}, {"compound_id": 3216688, "pref_name": "TRISODIUM 7-[[2-[(AMINOCARBONYL)AMINO]-4-[[4-FLUORO-6-[(2-METHYLPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONATE", "inchikey": "DERXBASKAWGGIR-UHFFFAOYSA-K", "inchi": "InChI=1/C27H22FN9O10S3.3Na/c1-13-4-2-3-5-18(13)32-27-34-24(28)33-26(35-27)30-15-6-7-19(20(10-15)31-25(29)38)36-37-21-12-17-14(9-23(21)50(45,46)47)8-16(48(39,40)41)11-22(17)49(42,43)44;;;/h2-12H,1H3,(H3,29,31,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,30,32,33,34,35);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(N)NC1=CC(=CC=C1N=NC=2C=C3C(C=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])NC4=NC(F)=NC(=N4)NC=5C=CC=CC5C"}, {"compound_id": 3454592, "pref_name": "4-CHLORO-N-(3-(3,5-DICHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "MNHFKCASZCEPLB-XDJHFCHBSA-N", "inchi": "InChI=1S/C15H10Cl3N3S/c1-21-14(9-6-11(17)8-12(18)7-9)20-15(22-21)19-13-4-2-10(16)3-5-13/h2-8H,1H3/b19-15+", "smiles": "CN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3cc(Cl)cc(Cl)c3"}, {"compound_id": 3230496, "pref_name": "1-[(4-FLUOROPHENYL)METHYL]-2,3-DIHYDRO-2-(METHYLAMINO)QUINAZOLIN-4(1H)-ONE", "inchikey": "IBDIVVAMYPQHIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16FN3O/c1-18-16-19-15(21)13-4-2-3-5-14(13)20(16)10-11-6-8-12(17)9-7-11/h2-9,16,18H,10H2,1H3,(H,19,21)", "smiles": "O=C1NC(NC)N(C=2C=CC=CC12)CC3=CC=C(F)C=C3"}, {"compound_id": 3442897, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-ETHOXY-4,1-PHENYLENE)BIS(2-(5-METHYL-1,3,4-THIADIAZOL-2-YLAMINO)ACETATE)", "inchikey": "NXPLBKPAPDBDJQ-MKICQXMISA-N", "inchi": "InChI=1S/C33H34N6O8S2/c1-5-44-28-15-22(9-13-26(28)46-30(42)18-34-32-38-36-20(3)48-32)7-11-24(40)17-25(41)12-8-23-10-14-27(29(16-23)45-6-2)47-31(43)19-35-33-39-37-21(4)49-33/h7-16H,5-6,17-19H2,1-4H3,(H,34,38)(H,35,39)/b11-7+,12-8+", "smiles": "CCOc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CNc3nnc(C)s3)c(OCC)c2)ccc1OC(=O)CNc4nnc(C)s4"}, {"compound_id": 3435237, "pref_name": "ETHYL 5-(4-CHLORO-2-(ISOPROPYLCARBAMOYL)-6-METHYLPHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "NFHOEFOZMITROR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23Cl2N5O4/c1-5-34-23(33)17-11-18(30(29-17)20-16(25)7-6-8-26-20)22(32)28-19-13(4)9-14(24)10-15(19)21(31)27-12(2)3/h6-12H,5H2,1-4H3,(H,27,31)(H,28,32)", "smiles": "CCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)C)n(n1)c3ncccc3Cl"}, {"compound_id": 3222675, "pref_name": "(4A)-2\u00df,15A-DIHYDROXY-19-NORKAUR-16-EN-18-OIC ACID", "inchikey": "YRHWUYVCCPXYMB-UUUOSGNESA-N", "inchi": "InChI=1/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)", "smiles": "O=C(O)C1CC(O)CC2(C)C1CCC34CC(C(=C)C3O)CCC24"}, {"compound_id": 3212424, "pref_name": "ANISPERIMUS", "inchikey": "PZDPVSFZTKORSP-OAHLLOKOSA-N", "inchi": "InChI=1S/C18H39N7O3/c1-15(19)8-13-22-9-6-7-12-25-18(27)28-14-16(26)23-10-4-2-3-5-11-24-17(20)21/h15,22H,2-14,19H2,1H3,(H,23,26)(H,25,27)(H4,20,21,24)/t15-/m1/s1", "smiles": "C[C@@H](N)CCNCCCCNC(=O)OCC(=O)NCCCCCCN=C(N)N"}, {"compound_id": 3231407, "pref_name": "TRICYCLO(3.3.1.13,7)DECAN-1-ACETAMIDE", "inchikey": "BWHDTKLVHSIHSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H2,13,14)/t8-,9+,10-,12-", "smiles": "NC(=O)CC12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3198244, "pref_name": "TERT-BUTYLAMINE", "inchikey": "YBRBMKDOPFTVDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3", "smiles": "CC(C)(C)N"}, {"compound_id": 3241582, "pref_name": "4-METHYL-1-[3-NITRO-5-(TRIFLUOROMETHYL)PHENYL]-1H-IMIDAZOLE", "inchikey": "JMLCVCGQBRZYOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F3N3O2/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19/h2-6H,1H3", "smiles": "Cc1cn(cn1)-c1cc(cc(c1)C(F)(F)F)[N+]([O-])=O"}, {"compound_id": 3441059, "pref_name": "METHYL 2,3,4-TRIMETHOXYBENZOATE", "inchikey": "WYUKTYILRUMKBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O5/c1-13-8-6-5-7(11(12)16-4)9(14-2)10(8)15-3/h5-6H,1-4H3", "smiles": "COC(=O)c1ccc(OC)c(OC)c1OC"}, {"compound_id": 3231156, "pref_name": "2,2',4,5'-TETRABROMODIPHENYL ETHER (BDE 49)", "inchikey": "QWVDUBDYUPHNHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4O/c13-7-2-4-11(10(16)5-7)17-12-6-8(14)1-3-9(12)15/h1-6H", "smiles": "BrC1=CC(Br)=C(OC2=C(Br)C=CC(Br)=C2)C=C1"}, {"compound_id": 3428522, "pref_name": "METHYL-CARBAMIC ACID 3-({ETHYL-[3-(9-OXO-9H-XANTHEN-3-YLOXY)-PROPYL]-AMINO}-METHYL)-PHENYL ESTER ", "inchikey": "HXQCOCVRUGEICR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N2O5/c1-3-29(18-19-8-6-9-21(16-19)33-27(31)28-2)14-7-15-32-20-12-13-23-25(17-20)34-24-11-5-4-10-22(24)26(23)30/h4-6,8-13,16-17H,3,7,14-15,18H2,1-2H3,(H,28,31)", "smiles": "CCN(CCCOc1ccc2C(=O)c3ccccc3Oc2c1)Cc4cccc(OC(=O)NC)c4"}, {"compound_id": 3223780, "pref_name": "HALOPREDONE", "inchikey": "MYZDPUZXMFCPMU-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25BrF2O5/c1-18-8-16(27)21(24)11(10(18)3-4-20(18,29)17(28)9-25)5-14(23)12-6-15(26)13(22)7-19(12,21)2/h6-7,10-11,14,16,25,27,29H,3-5,8-9H2,1-2H3", "smiles": "O=C1C=C2C(F)CC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3(F)C2(C=C1Br)C"}, {"compound_id": 3208604, "pref_name": "(Z)-DODEC-7-ENYL ACETATE", "inchikey": "MUZGQHWTRUVFLG-SREVYHEPSA-N", "inchi": "InChI=1/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h6-7H,3-5,8-13H2,1-2H3", "smiles": "CCCCC=C/CCCCCCOC(=O)C"}, {"compound_id": 3258977, "pref_name": "N-[3-(TRIMETHOXYSILYL)PROPYL]ANILINE", "inchikey": "KBJFYLLAMSZSOG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H21NO3Si/c1-14-17(15-2,16-3)11-7-10-13-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3", "smiles": "O(C)[Si](OC)(OC)CCCNC=1C=CC=CC1"}, {"compound_id": 3209555, "pref_name": "TRIETHYL PHOSPHONOACETATE", "inchikey": "GGUBFICZYGKNTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3", "smiles": "CCOC(=O)CP(=O)(OCC)OCC"}, {"compound_id": 3453604, "pref_name": "N-(2-(TRIFLUOROMETHYL)BENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "DVBUXFMCFNEQDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3N2O/c12-11(13,14)9-4-2-1-3-8(9)7-16-10-15-5-6-17-10/h1-4H,5-7H2,(H,15,16)", "smiles": "FC(F)(F)c1ccccc1CNC2=NCCO2"}, {"compound_id": 3259464, "pref_name": "(CHLOROMETHYL)ETHYLBENZENE", "inchikey": "IYRCFBNKBGBMIT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11Cl/c1-2-8-5-3-4-6-9(8)7-10/h3-6H,2,7H2,1H3", "smiles": "ClCC=1C=CC=CC1CC"}, {"compound_id": 3427859, "pref_name": "N-(4'-((3-BUTYL-1-(2-CHLORO-5-PROPIONAMIDOPHENYL)-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)BIPHENYL-2-YLSULFONYL)-2-CHLOROBENZAMIDE ", "inchikey": "MYTHJYFDPXKFIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H33Cl2N5O5S/c1-3-5-14-32-39-42(30-21-25(19-20-29(30)37)38-33(43)4-2)35(45)41(32)22-23-15-17-24(18-16-23)26-10-7-9-13-31(26)48(46,47)40-34(44)27-11-6-8-12-28(27)36/h6-13,15-21H,3-5,14,22H2,1-2H3,(H,38,43)(H,40,44)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CC)ccc5Cl"}, {"compound_id": 3229999, "pref_name": "NITROMETHANE", "inchikey": "LYGJENNIWJXYER-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3NO2/c1-2(3)4/h1H3", "smiles": "C[N+]([O-])=O"}, {"compound_id": 3438096, "pref_name": "4-(2-(4-BROMOPHENYL)PROPANOYL)-1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-1H-PYRAZOL-3(2H)-ONE", "inchikey": "DSUNFNKQUGSSHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17BrCl2N2O3/c1-14(15-2-4-16(25)5-3-15)22(30)21-23(31)28(19-10-6-17(26)7-11-19)29(24(21)32)20-12-8-18(27)9-13-20/h2-14,31H,1H3", "smiles": "CC(C(=O)C1=C(O)N(N(C1=O)c2ccc(Cl)cc2)c3ccc(Cl)cc3)c4ccc(Br)cc4"}, {"compound_id": 3457850, "pref_name": "(2S)-2-(2-AMINO-3-(3-HYDROXY-4-OXOPYRIDIN-1(4H)-YL)PROPANAMIDO)-3-(4-HYDROXYPHENYL)PROPANOIC ACID", "inchikey": "UMHYEDCSAKOFDU-ABLWVSNPSA-N", "inchi": "InChI=1S/C17H19N3O6/c18-12(8-20-6-5-14(22)15(23)9-20)16(24)19-13(17(25)26)7-10-1-3-11(21)4-2-10/h1-6,9,12-13,21,23H,7-8,18H2,(H,19,24)(H,25,26)/t12?,13-/m0/s1", "smiles": "NC(CN1C=CC(=O)C(=C1)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O"}, {"compound_id": 3225925, "pref_name": "2-PYRIMIDINAMINE, 4-CHLORO-6-METHOXY-", "inchikey": "VFEYBTFCBZMBAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6ClN3O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H2,7,8,9)", "smiles": "COc1nc(N)nc(Cl)c1"}, {"compound_id": 3445552, "pref_name": "ISORORIDIN P", "inchikey": "LIZTVRFBEXUQHG-XGEIJRCTSA-N", "inchi": "InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-20(3)21(30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14+/t20-,21+,22+,23+,24+,27+,28?,29-/m0/s1", "smiles": "C[C@@H]1OCC\\C(=C\\C(=O)OCC23CCC(=C[C@H]2O[C@@H]4C[C@@H](OC(=O)\\C=C/C=C/[C@H]1O)[C@@]3(C)[C@]45CO5)C)\\C"}, {"compound_id": 3232727, "pref_name": "EPIMEDIN B", "inchikey": "OCZZCFAOOWZSRX-LRHLXKJSSA-N", "inchi": "InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3/t15-,20+,22+,24-,25-,26+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1", "smiles": "COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O"}, {"compound_id": 3456976, "pref_name": "1-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "OFYBWDZMFWWGKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClF3N3O2/c1-3-4-22-11-6-10(9(15)5-8(11)14)20-13(21)19(12(16)17)7(2)18-20/h1,5-6,12H,4H2,2H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(OCC#C)c(Cl)cc2F"}, {"compound_id": 3246545, "pref_name": "DISODIUM 5-[[4-[[[4-[[2,4-DIHYDROXY-5-[[2-HYDROXY-5-[(3-SULPHONATOPHENYL)AZO]PHENYL]AZO]PHENYL]AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]SALICYLATE", "inchikey": "ZKSLZRXADQNBEP-UHFFFAOYSA-L", "inchi": "InChI=1/C38H27N9O10S.2Na/c48-33-14-12-26(17-29(33)38(53)54)43-40-23-6-4-21(5-7-23)37(52)39-22-8-10-24(11-9-22)41-45-31-19-32(36(51)20-35(31)50)47-46-30-18-27(13-15-34(30)49)44-42-25-2-1-3-28(16-25)58(55,56)57;;/h1-20,48-51H,(H,39,52)(H,53,54)(H,55,56,57);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Oc3cc(O)c(cc3N=Nc2cc(N=Nc1cccc(c1)S([O-])(=O)=O)ccc2O)N=Nc6ccc(NC(=O)c5ccc(N=Nc4cc(C([O-])=O)c(O)cc4)cc5)cc6"}, {"compound_id": 2125189, "pref_name": "ROTIGOTINE", "inchikey": "KFQYTPMOWPVWEJ-INIZCTEOSA-N", "inchi": "InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1", "smiles": "CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1"}, {"compound_id": 3455217, "pref_name": "ETHYL 4-METHYL-6-(PROP-2-YNYLAMINO)-1,3,5-TRIAZINE-2-CARBOXYLATE", "inchikey": "FOWJGJHBAARDSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O2/c1-4-6-11-10-13-7(3)12-8(14-10)9(15)16-5-2/h1H,5-6H2,2-3H3,(H,11,12,13,14)", "smiles": "CCOC(=O)c1nc(C)nc(NCC#C)n1"}, {"compound_id": 3460083, "pref_name": "3-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)-N1,N2-DIPHENYLPROPANE-1,2-DIAMINE", "inchikey": "UHPDYNPCIOCOOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O2/c1-15-21-19(24(25)26)14-23(15)13-18(22-17-10-6-3-7-11-17)12-20-16-8-4-2-5-9-16/h2-11,14,18,20,22H,12-13H2,1H3", "smiles": "Cc1nc(cn1CC(CNc2ccccc2)Nc3ccccc3)[N+](=O)[O-]"}, {"compound_id": 3235925, "pref_name": "2-(4-MORPHOLINO)ETHYL-1-PHENYLCYCLOHEXANE-1-CARBOXYLATE", "inchikey": "RQHKZUBCUZVZEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2", "smiles": "C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3"}, {"compound_id": 3435130, "pref_name": "(S)-2-(BROMOMETHYL)-1-((2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE", "inchikey": "VSROEJIVPHTVAG-KRWDZBQOSA-N", "inchi": "InChI=1S/C24H28BrNO4/c1-27-21-9-15-8-16(14-26-7-5-6-17(26)13-25)19-11-23(29-3)24(30-4)12-20(19)18(15)10-22(21)28-2/h8-12,17H,5-7,13-14H2,1-4H3/t17-/m0/s1", "smiles": "COc1cc2cc(CN3CCC[C@H]3CBr)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3438582, "pref_name": "1-(3-(3,4-DIHYDROISOQUINOLIN-2(1H)-YL)PROPYL)-2',3'-DIHYDROSPIRO[IMIDAZOLIDINE-4,1'-INDENE]-2,5-DIONE", "inchikey": "ANRDPVIUVSISHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O2/c27-21-23(12-10-18-7-3-4-9-20(18)23)24-22(28)26(21)14-5-13-25-15-11-17-6-1-2-8-19(17)16-25/h1-4,6-9H,5,10-16H2,(H,24,28)", "smiles": "O=C1NC2(CCc3ccccc23)C(=O)N1CCCN4CCc5ccccc5C4"}, {"compound_id": 3241707, "pref_name": "DICYCLOPROPYLMETHANOL", "inchikey": "PIXLZMHERIHLJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O/c8-7(5-1-2-5)6-3-4-6/h5-8H,1-4H2", "smiles": "OC(C1CC1)C1CC1"}, {"compound_id": 3203317, "pref_name": "ISOBUTYLMETHYLXANTHINE", "inchikey": "APIXJSLKIYYUKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)", "smiles": "CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O"}, {"compound_id": 3459778, "pref_name": "2-[6-(MORPHOLIN-4-YL)PYRIDIN-3-YLAMINO]ACETOHYDRAZIDE", "inchikey": "OOQMRALWSNOIKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N5O2/c12-15-11(17)8-13-9-1-2-10(14-7-9)16-3-5-18-6-4-16/h1-2,7,13H,3-6,8,12H2,(H,15,17)", "smiles": "NNC(=O)CNc1ccc(nc1)N2CCOCC2"}, {"compound_id": 3242309, "pref_name": "2-[2-[2-(OXIRANYLMETHOXY)ETHOXY]ETHYL]SPIRO[1,3-DIOXANE-5,3'-[7]OXABICYCLO[4.1.0]HEPTANE]", "inchikey": "AGKSHJVVKNWHOO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O6/c1-3-16(7-14-13(1)22-14)10-20-15(21-11-16)2-4-17-5-6-18-8-12-9-19-12/h12-15H,1-11H2", "smiles": "O(CCOCC1OC1)CCC2OCC3(CO2)CCC4OC4C3"}, {"compound_id": 2320674, "pref_name": "ACALISIB", "inchikey": "DOCINCLJNAXZQF-LBPRGKRZSA-N", "inchi": "InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1", "smiles": "C[C@H](Nc1ncnc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1"}, {"compound_id": 3436505, "pref_name": "(Z)-N,N-DIALLYL-2-(4-CHLOROBENZYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "XIGAKLPLBRPZPG-WJDWOHSUSA-N", "inchi": "InChI=1S/C14H16ClN3S/c1-3-9-18(10-4-2)14(19)17-16-11-12-5-7-13(15)8-6-12/h3-8,11H,1-2,9-10H2,(H,17,19)/b16-11-", "smiles": "Clc1ccc(\\C=N/NC(=S)N(CC=C)CC=C)cc1"}, {"compound_id": 3458994, "pref_name": "3-(3'-CHLORO-4'-FLUOROBIPHENYL-4-YL)-2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "IRHYHTDCCYUMHU-KEKNWZKVSA-N", "inchi": "InChI=1S/C26H30ClFN2O4S/c1-15(2)22(35)23(31)30-26(11-3-4-12-26)25(34)29-21(24(32)33)13-16-5-7-17(8-6-16)18-9-10-20(28)19(27)14-18/h5-10,14-15,21-22,35H,3-4,11-13H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t21?,22-/m0/s1", "smiles": "CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccc(F)c(Cl)c3)C(=O)O"}, {"compound_id": 3458080, "pref_name": "4-(1H-INDOL-3-YLAZO)-N-PHENYL-BENZAMIDE", "inchikey": "YYGYGAHJKHSXNV-IZHYLOQSSA-N", "inchi": "InChI=1S/C21H16N4O/c26-21(23-16-6-2-1-3-7-16)15-10-12-17(13-11-15)24-25-20-14-22-19-9-5-4-8-18(19)20/h1-14,22H,(H,23,26)/b25-24-", "smiles": "O=C(Nc1ccccc1)c2ccc(cc2)N=Nc3c[nH]c4ccccc34"}, {"compound_id": 3223424, "pref_name": "4,4'-BIPIPERIDINE DIHYDROCHLORIDE", "inchikey": "MQKBVVIPCLTENX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20N2.2ClH/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h9-12H,1-8H2;2*1H", "smiles": "Cl.Cl.N1CCC(CC1)C2CCNCC2"}, {"compound_id": 3436871, "pref_name": "2-BROMO-2',4',6'-TRIHYDROXYCHALCONE", "inchikey": "QZNKLNATVNIMII-AATRIKPKSA-N", "inchi": "InChI=1S/C15H11BrO4/c16-11-4-2-1-3-9(11)5-6-12(18)15-13(19)7-10(17)8-14(15)20/h1-8,17,19-20H/b6-5+", "smiles": "Oc1cc(O)c(C(=O)\\C=C\\c2ccccc2Br)c(O)c1"}, {"compound_id": 3241783, "pref_name": "ANTHRAQUINONE, 1-AMINO-4-HYDROXY-2-(MERCAPTOPHENYL)-", "inchikey": "KBLRWVXBAOMMNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO3S/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1Sc1ccccc1"}, {"compound_id": 3426704, "pref_name": "1-METHYL-3-(3-METHYL-[1,2,4]OXADIAZOL-5-YL)-1-AZA-BICYCLO[2.2.2]OCTANE ", "inchikey": "CJZKUTNGRZKBRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O/c1-7-11-10(14-12-7)9-6-13-4-2-8(9)3-5-13/h8-9H,2-6H2,1H3", "smiles": "Cc1noc(n1)C2CN3CCC2CC3"}, {"compound_id": 3260409, "pref_name": "1-[4-BENZYL-5-[(2,3-DIHYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)AMINO]-2-HYDROXY-5-OXOPENTYL]-N-TERT-BUTYL-4-(PYRIDIN-3-YLMETHYL)PIPERAZINE-2-CARBOXAMIDE", "inchikey": "QXNGFJFTQLQPEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H47N5O5/c1-36(2,3)39-35(46)30-23-40(21-25-12-9-15-37-20-25)16-17-41(30)22-27(42)19-26(18-24-10-5-4-6-11-24)34(45)38-31-28-13-7-8-14-29(28)32(43)33(31)44/h4-15,20,26-27,30-33,42-44H,16-19,21-23H2,1-3H3,(H,38,45)(H,39,46)", "smiles": "CC(C)(C)N=C(C1CN(CCN1CC(CC(Cc1ccccc1)C(=NC1c2ccccc2C(C1O)O)O)O)Cc1cccnc1)O"}, {"compound_id": 3221531, "pref_name": "CALCIUM 2,2'-[[[(2-HYDROXY-5-OCTYLPHENYL)METHYL]IMINO]BIS(ETHANE-1,2-DIYLIMINOMETHYLENE)]BIS[4-OCTYLPHENOLATE]", "inchikey": "RWWNWXPUTUJRBY-UHFFFAOYSA-L", "inchi": "InChI=1/C49H79N3O3.Ca/c1-4-7-10-13-16-19-22-41-25-28-47(53)44(35-41)38-50-31-33-52(40-46-37-43(27-30-49(46)55)24-21-18-15-12-9-6-3)34-32-51-39-45-36-42(26-29-48(45)54)23-20-17-14-11-8-5-2;/h25-30,35-37,50-51,53-55H,4-24,31-34,38-40H2,1-3H3;/q;+2/p-2", "smiles": "[Ca+2].[O-]C1=CC=C(C=C1CNCCN(CC2=CC(=CC=C2O)CCCCCCCC)CCNCC3=CC(=CC=C3[O-])CCCCCCCC)CCCCCCCC"}, {"compound_id": 3237344, "pref_name": "PROPYL D-GLUCOSIDE", "inchikey": "ITOWTHYPYGRTRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O6/c1-2-3-14-9-8(13)7(12)6(11)5(4-10)15-9/h5-13H,2-4H2,1H3", "smiles": "CCCOC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3260005, "pref_name": "1H-PYRAZOLE, 4-BROMO-1-METHYL-", "inchikey": "IXJSDKIJPVSPKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5BrN2/c1-7-3-4(5)2-6-7/h2-3H,1H3", "smiles": "Cn1cc(Br)cn1"}, {"compound_id": 3433208, "pref_name": "O,O-DIMETHYL ALPHA-(2-NITRO-4-TRIFLUOROMETHYLPHENOXYACETOXY)BENZYLPHOSPHONATE", "inchikey": "IMWHYOYRCYCEBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17F3NO8P/c1-27-31(26,28-2)17(12-6-4-3-5-7-12)30-16(23)11-29-15-9-8-13(18(19,20)21)10-14(15)22(24)25/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(cc1[N+](=O)[O-])C(F)(F)F)c2ccccc2"}, {"compound_id": 3427664, "pref_name": "2-(4-{3-[4-(3-CHLORO-PHENYL)-PIPERAZIN-1-YL]-PROPOXY}-PHENYL)-1H-BENZOIMIDAZOLE ", "inchikey": "KHGQUBQJPRFGKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27ClN4O/c27-21-5-3-6-22(19-21)31-16-14-30(15-17-31)13-4-18-32-23-11-9-20(10-12-23)26-28-24-7-1-2-8-25(24)29-26/h1-3,5-12,19H,4,13-18H2,(H,28,29)", "smiles": "Clc1cccc(c1)N2CCN(CCCOc3ccc(cc3)c4nc5ccccc5[nH]4)CC2"}, {"compound_id": 2123962, "pref_name": "FEDRATINIB HYDROCHLORIDE", "inchikey": "QAFZLTVOFJHYDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N6O3S.2ClH.H2O/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4;;;/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31);2*1H;1H2", "smiles": "Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cl.Cl.O"}, {"compound_id": 3451550, "pref_name": "SHATAVAROSIDE A", "inchikey": "IQBHARDQXOLZQB-JBMRQXFKSA-N", "inchi": "InChI=1S/C44H72O16/c1-19-8-13-44(55-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)57-41-38(59-40-36(51)32(47)27(45)17-53-40)35(50)33(48)29(58-41)18-54-39-37(52)34(49)31(46)21(3)56-39/h19-41,45-52H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37+,38+,39+,40-,41+,42-,43-,44+/m0/s1", "smiles": "C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O"}, {"compound_id": 3253512, "pref_name": "BUTAFENACIL", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3", "smiles": "Cn1c(cc(=O)n(-c2ccc(Cl)c(c2)C(=O)OC(C)(C)C(=O)OCC=C)c1=O)C(F)(F)F"}, {"compound_id": 3454946, "pref_name": "(E)-2-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-N-METHOXY-2-(METHOXYIMINO)ACETAMIDE", "inchikey": "FRFRLEFFKUTCAK-CZIZESTLSA-N", "inchi": "InChI=1S/C19H22N2O4/c1-13-9-10-14(2)17(11-13)25-12-15-7-5-6-8-16(15)18(20-23-3)19(22)21-24-4/h5-11H,12H2,1-4H3,(H,21,22)/b20-18+", "smiles": "CONC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(C)ccc2C"}, {"compound_id": 3224164, "pref_name": "MYRISTYL GALLATE", "inchikey": "BQWQGCZOPQEUIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-21(25)17-15-18(22)20(24)19(23)16-17/h15-16,22-24H,2-14H2,1H3", "smiles": "CCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3193613, "pref_name": "3,4,5-TRIMETHOXYCINNAMYL ALCOHOL", "inchikey": "HZDDMDAKGIRCPP-SNAWJCMRSA-N", "inchi": "InChI=1/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3", "smiles": "OCC=CC1=CC(OC)=C(OC)C(OC)=C1"}, {"compound_id": 3248566, "pref_name": "LOFLUCARBAN", "inchikey": "ZHNUMLOCJMCLIT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9Cl2FN2S/c14-8-5-9(15)7-12(6-8)18-13(19)17-11-3-1-10(16)2-4-11/h1-7H,(H2,17,18,19)", "smiles": "FC1=CC=C(C=C1)NC(=S)NC=2C=C(Cl)C=C(Cl)C2"}, {"compound_id": 3455054, "pref_name": "BENZOIC ACID(1R,4S,5S,6S,7S,9R,12R)-5,6,12-TRIACETOXY-4-ACETYL-2,10,10-TRIMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-7-YL ESTER", "inchikey": "WVWVJGIPGMPSOS-CYVSATHVSA-N", "inchi": "InChI=1S/C29H36O10/c1-15-13-21(16(2)30)24(35-17(3)31)29(38-19(5)33)23(37-26(34)20-11-9-8-10-12-20)14-22-25(36-18(4)32)28(15,29)39-27(22,6)7/h8-12,15,21-25H,13-14H2,1-7H3/t15?,21-,22-,23+,24+,25-,28-,29+/m1/s1", "smiles": "CC1C[C@@H]([C@H](OC(=O)C)[C@@]2(OC(=O)C)[C@H](C[C@@H]3[C@@H](OC(=O)C)[C@]12OC3(C)C)OC(=O)c4ccccc4)C(=O)C"}, {"compound_id": 3224401, "pref_name": "N-[4-CHLORO-3-[[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]-2-[4-[(4-HYDROXYPHENYL)SULPHONYL]PHENOXY]DODECANAMIDE", "inchikey": "JTVOJWAROXFHTH-UHFFFAOYSA-N", "inchi": "InChI=1/C39H40Cl4N4O6S/c1-2-3-4-5-6-7-8-9-10-35(53-28-14-18-30(19-15-28)54(51,52)29-16-12-27(48)13-17-29)39(50)44-26-11-20-31(41)34(23-26)45-36-24-37(49)47(46-36)38-32(42)21-25(40)22-33(38)43/h11-23,35,48H,2-10,24H2,1H3,(H,44,50)(H,45,46)", "smiles": "O=C(NC1=CC=C(Cl)C(=C1)NC2=NN(C(=O)C2)C=3C(Cl)=CC(Cl)=CC3Cl)C(OC4=CC=C(C=C4)S(=O)(=O)C5=CC=C(O)C=C5)CCCCCCCCCC"}, {"compound_id": 3222161, "pref_name": "3,3-BIS(P-HYDROXYPHENYL)ISOBENZOFURAN-1(3H)-ONE, TETRABROMO DERIVATIVE, DISODIUM SALT", "inchikey": "PXXMXZXLVKTPPA-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H10Br4O4.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10;;/h1-8,25-26H;;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]C1=CC=C(C=C1)C1(OC(=O)C2=C1C(Br)=C(Br)C(Br)=C2Br)C1=CC=C([O-])C=C1"}, {"compound_id": 2125040, "pref_name": "PRASTERONE", "inchikey": "FMGSKLZLMKYGDP-USOAJAOKSA-N", "inchi": "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12"}, {"compound_id": 3439051, "pref_name": "1-[(4-CHLORO-PHENYLCARBAMOYL)-METHYL]-3-ALLYL-CARBAMOYLPYRIDINIUM CHLORIDE", "inchikey": "NCYGYUKHOROUCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClN3O2.ClH/c1-2-9-19-17(23)13-4-3-10-21(11-13)12-16(22)20-15-7-5-14(18)6-8-15;/h2-8,10-11H,1,9,12H2,(H-,19,20,22,23);1H", "smiles": "[Cl-].Clc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)NCC=C)cc1"}, {"compound_id": 3201917, "pref_name": "N,N'-BIS(BROMOPHENYL)GUANIDINE MONOHYDROCHLORIDE", "inchikey": "XAEXCQIEPLOBIN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11Br2N3.ClH/c14-9-5-1-3-7-11(9)17-13(16)18-12-8-4-2-6-10(12)15;/h1-8H,(H3,16,17,18);1H", "smiles": "Cl.BrC=1C=CC=CC1NC(=N)NC=2C=CC=CC2Br"}, {"compound_id": 3251913, "pref_name": "1,2,3,4-TETRAHYDRO-1-METHYLPYRIDINE", "inchikey": "AUFIRGPROMANKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N/c1-7-5-3-2-4-6-7/h2-3H,4-6H2,1H3", "smiles": "CN1CCC=CC1"}, {"compound_id": 3239624, "pref_name": "NICKEL(II) FUMARATE", "inchikey": "VZCYOOQTPOCHFL-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)", "smiles": "OC(=O)C=CC(=O)O"}, {"compound_id": 3240615, "pref_name": "VINYL P-CHLOROBENZENESULPHONATE", "inchikey": "AOLDJEQPBSWTNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3S/c1-2-12-13(10,11)8-5-3-7(9)4-6-8/h2-6H,1H2", "smiles": "Clc1ccc(cc1)S(=O)(=O)OC=C"}, {"compound_id": 3428850, "pref_name": "2-(4-((3-BUTYL-5-(NAPHTHALEN-2-YLMETHYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "ZSPXHRNCRWZZCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H30N4O3S/c1-2-3-12-29-34-35-32(40-21-23-13-16-24-8-4-5-9-25(24)19-23)36(29)20-22-14-17-26(18-15-22)33-30(37)27-10-6-7-11-28(27)31(38)39/h4-11,13-19H,2-3,12,20-21H2,1H3,(H,33,37)(H,38,39)", "smiles": "CCCCc1nnc(SCc2ccc3ccccc3c2)n1Cc4ccc(NC(=O)c5ccccc5C(=O)O)cc4"}, {"compound_id": 3199352, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(2,6-DIETHYLPHENYL)AMINO]-", "inchikey": "YDWOAJFKMUQBOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34N2O2/c1-5-21-13-11-14-22(6-2)31(21)35-27-19-20-28(36-32-23(7-3)15-12-16-24(32)8-4)30-29(27)33(37)25-17-9-10-18-26(25)34(30)38/h9-20,35-36H,5-8H2,1-4H3", "smiles": "CCc1cccc(CC)c1Nc1ccc(Nc2c(CC)cccc2CC)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3431987, "pref_name": "SID24793162 ", "inchikey": "WSPTVAYIMHKGCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O2S/c1-7-5-8(13-16-7)12-9(15)6-17-10-11-3-4-14(10)2/h3-5H,6H2,1-2H3,(H,12,13,15)", "smiles": "Cc1onc(NC(=O)CSc2nccn2C)c1"}, {"compound_id": 3438528, "pref_name": "4-(1,3-DIOXOISOINDOLIN-2-YL)-N-(4-IODOPHENYL)BUTANAMIDE", "inchikey": "RFVSOCQOAPVTBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15IN2O3/c19-12-7-9-13(10-8-12)20-16(22)6-3-11-21-17(23)14-4-1-2-5-15(14)18(21)24/h1-2,4-5,7-10H,3,6,11H2,(H,20,22)", "smiles": "Ic1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1"}, {"compound_id": 3198900, "pref_name": "2,4,6-TRICHLOROPHENOXYACETIC ACID", "inchikey": "KZDCLQBOHGBWOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13)", "smiles": "OC(=O)COc1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3230880, "pref_name": "2-ETHYLHEXYL HYDROGEN MALEATE", "inchikey": "IQBLWPLYPNOTJC-FPLPWBNLSA-N", "inchi": "InChI=1S/C12H20O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-/t10-/m0/s1", "smiles": "CCCCC(CC)COC(=O)/C=CC(=O)O"}, {"compound_id": 3444411, "pref_name": "2-(2-AMINO-9-(PHENYLSULFONYL)-9H-PURIN-6-YLAMINO)-N-(4-CHLOROBENZO[D]THIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "LMAGHNHTNPZQAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClN9O3S3/c22-12-7-4-8-13-15(12)27-21(36-13)30-20(35)26-14(32)9-24-17-16-18(29-19(23)28-17)31(10-25-16)37(33,34)11-5-2-1-3-6-11/h1-8,10H,9H2,(H3,23,24,28,29)(H2,26,27,30,32,35)", "smiles": "Nc1nc(NCC(=O)NC(=S)Nc2nc3c(Cl)cccc3s2)c4ncn(c4n1)S(=O)(=O)c5ccccc5"}, {"compound_id": 3221173, "pref_name": "DIMETHENAMID", "inchikey": "JLYFCTQDENRSOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3", "smiles": "CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C"}, {"compound_id": 3213807, "pref_name": "3-MORPHOLINO-SYDNONIMINE", "inchikey": "DQOOBAHDYVIJFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N4O2/c7-6-5-10(8-12-6)9-1-3-11-4-2-9/h6,8H,1-5,7H2/q+1", "smiles": "[Cl-].Nc1cn(n[o+]1)N2CCOCC2"}, {"compound_id": 3224757, "pref_name": "1,1-DIMETHYLINDAN", "inchikey": "UTTMVTDJCFSOFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14/c1-11(2)8-7-9-5-3-4-6-10(9)11/h3-6H,7-8H2,1-2H3", "smiles": "CC1(C)CCc2ccccc12"}, {"compound_id": 3223825, "pref_name": "3,5-OCTADIEN-2-OL, 2,6-DIMETHYL-, (5Z)-", "inchikey": "BOGURUDKGWMRHN-FFELTBSMSA-N", "inchi": "InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h6-8,11H,5H2,1-4H3/b8-6+,9-7-", "smiles": "CCC(C)=C/C=C/C(C)(C)O"}, {"compound_id": 3192884, "pref_name": "1,3-DINITRONAPHTHALENE", "inchikey": "ULALSFRIGPMWRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2O4/c13-11(14)8-5-7-3-1-2-4-9(7)10(6-8)12(15)16/h1-6H", "smiles": "[O-][N+](=O)c1cc(c2ccccc2c1)[N+](=O)[O-]"}, {"compound_id": 3213189, "pref_name": "N-(5-CHLORO-2-METHOXYPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "AXMIMEOLDUCZOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClNO6P/c1-25-16-7-6-13(19)10-15(16)20-18(21)14-8-11-4-2-3-5-12(11)9-17(14)26-27(22,23)24/h2-10H,1H3,(H,20,21)(H2,22,23,24)", "smiles": "COc1ccc(Cl)cc1NC(=O)c1cc2c(cccc2)cc1OP(=O)(O)O"}, {"compound_id": 3204460, "pref_name": "6,7-DIMETHOXY-3-(5,6,7,8-TETRAHYDRO-4-METHOXY-6-METHYL-1,3-DIOXOLO[4,5-G]ISOQUINOLIN-5-YL)-1(3H)-ISOBENZOFURANONE", "inchikey": "AKNNEGZIBPJZJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3", "smiles": "CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3"}, {"compound_id": 3217195, "pref_name": "DIMETHYL-9H-XANTHENE", "inchikey": "PQPVYEDTTQIKIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O/c1-10-7-8-15-13(11(10)2)9-12-5-3-4-6-14(12)16-15/h3-8H,9H2,1-2H3", "smiles": "Cc1c(C)c2c(Oc3c(C2)cccc3)cc1"}, {"compound_id": 3237482, "pref_name": "TRICYCLODECANEDIMETHANOL", "inchikey": "OTLDLKLSNZMTTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c13-5-7-1-2-10-11-4-8(12(7)10)3-9(11)6-14/h7-14H,1-6H2", "smiles": "OCC1CCC2C3CC(CC3CO)C12"}, {"compound_id": 3438530, "pref_name": "4-(1,3-DIOXOISOINDOLIN-2-YL)-N-(4-ETHYLPHENYL)BUTANAMIDE", "inchikey": "DXXCSPSSTXXPCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-2-14-9-11-15(12-10-14)21-18(23)8-5-13-22-19(24)16-6-3-4-7-17(16)20(22)25/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,21,23)", "smiles": "CCc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1"}, {"compound_id": 3206973, "pref_name": "MANDIPROPAMID", "inchikey": "KWLVWJPJKJMCSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)", "smiles": "Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2"}, {"compound_id": 3214904, "pref_name": "ACETIC ACID, [(PHENYLMETHYL)THIO]-", "inchikey": "AWLVTQRRKPBQEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2S/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)", "smiles": "OC(=O)CSCc1ccccc1"}, {"compound_id": 3229456, "pref_name": "1,2,4,8,9-PENTACHLORODIBENZO-P-DIOXIN", "inchikey": "KLLFLRKEOJCTGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-1-2-7-11(8(4)16)19-12-9(17)5(14)3-6(15)10(12)18-7/h1-3H", "smiles": "ClC1=CC=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3OC2=C1Cl"}, {"compound_id": 3241897, "pref_name": "2'-AZIDO-2'-DEOXYURIDINE", "inchikey": "MRUKYOQQKHNMFI-RNMRRNDGSA-N", "inchi": "InChI=1/C9H11N5O5/c10-13-12-6-7(17)4(3-15)19-8(6)14-2-1-5(16)11-9(14)18/h1-2,4,6-8,15,17H,3H2,(H,11,16,18)", "smiles": "[N-]=[N+]=NC1C(O)C(OC1N2C=CC(=O)NC2=O)CO"}, {"compound_id": 3235040, "pref_name": "TRIALLYL 2,4,6-TRIOXO-1,3,5-TRIAZINE-1,3,5(2H,4H,6H)-TRIPROPIONATE", "inchikey": "FGVDSXMHQJSIBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O9/c1-4-13-31-16(25)7-10-22-19(28)23(11-8-17(26)32-14-5-2)21(30)24(20(22)29)12-9-18(27)33-15-6-3/h4-6H,1-3,7-15H2", "smiles": "C=CCOC(=O)CCn1c(=O)n(CCC(=O)OCC=C)c(=O)n(CCC(=O)OCC=C)c1=O"}, {"compound_id": 3246648, "pref_name": "NETOBIMIN", "inchikey": "WCBVUETZRWGIJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4O7S2/c1-3-7-26-10-4-5-12(18(20)21)11(9-10)16-13(17-14(19)25-2)15-6-8-27(22,23)24/h4-5,9H,3,6-8H2,1-2H3,(H,22,23,24)(H2,15,16,17,19)", "smiles": "CCCSc1ccc(c(NC(NC(=O)OC)=NCC[S](O)(=O)=O)c1)[N+]([O-])=O"}, {"compound_id": 3248656, "pref_name": "PENOCTONIUM", "inchikey": "JQVBGTKMTRKHML-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50NO2/c1-4-7-8-9-10-15-20-27(5-2,6-3)21-22-29-26(28)25(23-16-11-12-17-23)24-18-13-14-19-24/h23-25H,4-22H2,1-3H3/q+1", "smiles": "[Br-].CCCCCCCC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2"}, {"compound_id": 3442348, "pref_name": "2,2,2-TRICHLORO-1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(2,3-DICHLOROPHENOXY)ACETATE", "inchikey": "RBXGUGQZMZLFLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12Cl5O6P/c1-20-24(19,21-2)11(12(15,16)17)23-9(18)6-22-8-5-3-4-7(13)10(8)14/h3-5,11H,6H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(Cl)c1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3444091, "pref_name": "N-(3-CHLORO-4-FLUOROPHENYL)-6-METHYL-4-(3-PHENOXYPHENYL)-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "SCSGPENBYFQVOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClFN3O2S/c1-14-21(23(30)28-16-10-11-20(26)19(25)13-16)22(29-24(32)27-14)15-6-5-9-18(12-15)31-17-7-3-2-4-8-17/h2-13,22H,1H3,(H,28,30)(H2,27,29,32)", "smiles": "CC1=C(C(NC(=S)N1)c2cccc(Oc3ccccc3)c2)C(=O)Nc4ccc(F)c(Cl)c4"}, {"compound_id": 3453175, "pref_name": "2-HYDROXY-1-ACETOPHENONE BENZENESULFONYLHYDRAZONE", "inchikey": "IDMGNDZUNITCGU-FOWTUZBSSA-N", "inchi": "InChI=1S/C15H16N2O3S/c1-12(14-10-6-7-11-15(14)18)16-17(2)21(19,20)13-8-4-3-5-9-13/h3-11,18H,1-2H3/b16-12+", "smiles": "CN(\\N=C(/C)\\c1ccccc1O)S(=O)(=O)c2ccccc2"}, {"compound_id": 3251849, "pref_name": "PHENCYCLIDINE", "inchikey": "JTJMJGYZQZDUJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2", "smiles": "C1CCN(CC1)C1(CCCCC1)c1ccccc1"}, {"compound_id": 3432388, "pref_name": "SID26731955 ", "inchikey": "RLYSLGHKLJDRSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl2N3O2/c1-18(10-15(23-25-18)12-3-2-4-14(20)9-12)17-22-21-16(24-17)11-5-7-13(19)8-6-11/h2-9H,10H2,1H3", "smiles": "CC1(CC(=NO1)c2cccc(Cl)c2)c3oc(nn3)c4ccc(Cl)cc4"}, {"compound_id": 3443046, "pref_name": "1-CYCLOPROPYL-6-FLUORO-N-(2-(2-HYDROXYPHENYL)-4-OXOTHIAZOLIDIN-3-YL)-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "RGPHBQCHPIGIBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H32FN5O5S/c1-44-22-10-8-20(9-11-22)36-12-14-37(15-13-36)28-17-27-24(16-26(28)34)31(42)25(18-38(27)21-6-7-21)32(43)35-39-30(41)19-45-33(39)23-4-2-3-5-29(23)40/h2-5,8-11,16-18,21,33,40H,6-7,12-15,19H2,1H3,(H,35,43)", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)NN5C(SCC5=O)c6ccccc6O)C(=O)c4cc3F)C7CC7"}, {"compound_id": 3259429, "pref_name": "METHYL 6-METHYLPYRIDINE-2-CARBOXYLATE", "inchikey": "CYWIZMOZBTXFIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-6-4-3-5-7(9-6)8(10)11-2/h3-5H,1-2H3", "smiles": "COC(=O)c1nc(C)ccc1"}, {"compound_id": 3433094, "pref_name": "3-(3,4-DICHLOROPHENYL)-1-(4-METHYLPHENYL)PROP-2-EN-1-ONE", "inchikey": "UPSMETLAEOAZHC-WEVVVXLNSA-N", "inchi": "InChI=1S/C16H12Cl2O/c1-11-2-6-13(7-3-11)16(19)9-5-12-4-8-14(17)15(18)10-12/h2-10H,1H3/b9-5+", "smiles": "Cc1ccc(cc1)C(=O)\\C=C\\c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3209064, "pref_name": "(2-CARBOXYPHENYL)HYDROXYMERCURY", "inchikey": "BTYDLKTTZCMIKB-UHFFFAOYSA-M", "inchi": "InChI=1/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h1-4H,(H,8,9);;1H2/q;+1;/p-1/rC7H6HgO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,11H,(H,9,10)", "smiles": "O[Hg]c1ccccc1C(=O)O"}, {"compound_id": 3217519, "pref_name": "2,4-DIHYDROXY-4'-METHYLBENZOPHENONE", "inchikey": "FGCATPMSNCVLQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-9-2-4-10(5-3-9)14(17)12-7-6-11(15)8-13(12)16/h2-8,15-16H,1H3", "smiles": "Cc1ccc(cc1)C(=O)c1c(O)cc(O)cc1"}, {"compound_id": 3206473, "pref_name": "AMINES, C14-18 AND C16-18-UNSATD. ALKYL", "inchikey": "BOJURNNKEFVIKV-MDZDMXLPSA-N", "inchi": "InChI=1S/C16H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10H,2-8,11-17H2,1H3/b10-9+", "smiles": "CCCCCCCCC=CCCCCCCN"}, {"compound_id": 3207302, "pref_name": "ISOPROPYL N-[4-[2-CYANO-3-[4-[(METHYLSULPHONYL)AMINO]PHENYL]-3-OXO-1-PROPENYL]-M-TOLYL]-N-[2-(1-METHYLETHOXY)-2-OXOETHYL]GLYCINATE", "inchikey": "RPYPDSDGLZSREJ-UHFFFAOYSA-N", "inchi": "InChI=1/C28H33N3O7S/c1-18(2)37-26(32)16-31(17-27(33)38-19(3)4)25-12-9-22(20(5)13-25)14-23(15-29)28(34)21-7-10-24(11-8-21)30-39(6,35)36/h7-14,18-19,30H,16-17H2,1-6H3", "smiles": "N#CC(=CC1=CC=C(C=C1C)N(CC(=O)OC(C)C)CC(=O)OC(C)C)C(=O)C2=CC=C(C=C2)NS(=O)(=O)C"}, {"compound_id": 3194099, "pref_name": "ETHANOL, 2-(1-NAPHTHALENYLAMINO)-", "inchikey": "HLJIIZLYKMQFSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO/c14-9-8-13-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-14H,8-9H2", "smiles": "OCCNc1c2ccccc2ccc1"}, {"compound_id": 3245692, "pref_name": "CYCLOBUXINE D", "inchikey": "BSNZFQANPMIOIU-WZBMPAQFSA-N", "inchi": "InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1", "smiles": "C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O)NC"}, {"compound_id": 3454224, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-1-NAPHTHOHYDRAZIDE", "inchikey": "ZWMFZYFOLFXETA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N2O2/c1-5-17-13-15-19(16-14-17)22(27)25-26(24(2,3)4)23(28)21-12-8-10-18-9-6-7-11-20(18)21/h6-16H,5H2,1-4H3,(H,25,27)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2cccc3ccccc23)C(C)(C)C"}, {"compound_id": 3435409, "pref_name": "N'-TERT-BUTYL-4-METHYL-N'-(3-(TRIFLUOROMETHYL)BENZOYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "NTAATFDPFLOOKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N4O2S/c1-9-12(26-22-20-9)13(24)21-23(15(2,3)4)14(25)10-6-5-7-11(8-10)16(17,18)19/h5-8H,1-4H3,(H,21,24)", "smiles": "Cc1nnsc1C(=O)NN(C(=O)c2cccc(c2)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3262258, "pref_name": "3A,17-DIHYDROXY-5A-PREGNAN-20-ONE", "inchikey": "LKQDFQLSEHWIRK-JRRMKBMNSA-N", "inchi": "InChI=1/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3245999, "pref_name": "DIMETHYL ITACONATE", "inchikey": "ZWWQRMFIZFPUAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3", "smiles": "COC(=O)CC(=C)C(=O)OC"}, {"compound_id": 3255063, "pref_name": "(R*,S*)-(1)-3,3'-OXYDIBUTANOL", "inchikey": "ZIYSJVFROIOYRQ-OCAPTIKFSA-N", "inchi": "InChI=1S/C8H18O3/c1-7(3-5-9)11-8(2)4-6-10/h7-10H,3-6H2,1-2H3/t7-,8+", "smiles": "CC(CCO)OC(C)CCO"}, {"compound_id": 3458632, "pref_name": "(E)-3-[{2-(4-CHLOROPHENYL)-2-OXOETHYL}SULFANYL]-6-[2-(FURAN-2-YL)ETHENYL]-1,2,4-TRIAZIN-5(2H)-ONE", "inchikey": "SYZKDVTUGDQHCB-BQYQJAHWSA-N", "inchi": "InChI=1S/C17H12ClN3O3S/c18-12-5-3-11(4-6-12)15(22)10-25-17-19-16(23)14(20-21-17)8-7-13-2-1-9-24-13/h1-9H,10H2,(H,19,21,23)/b8-7+", "smiles": "Clc1ccc(cc1)C(=O)CSC2=NC(=O)C(=NN2)\\C=C\\c3occc3"}, {"compound_id": 3451088, "pref_name": "4-(4-BUTYLPHENOXY)-N-(3,4-DIMETHOXYBENZYL)BENZAMIDE", "inchikey": "OAWIZNQNRWKHGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29NO4/c1-4-5-6-19-7-12-22(13-8-19)31-23-14-10-21(11-15-23)26(28)27-18-20-9-16-24(29-2)25(17-20)30-3/h7-17H,4-6,18H2,1-3H3,(H,27,28)", "smiles": "CCCCc1ccc(Oc2ccc(cc2)C(=O)NCc3ccc(OC)c(OC)c3)cc1"}, {"compound_id": 3232550, "pref_name": "N2,N5-DIBENZYLOXYCARBONYL-L-ORNITHINE", "inchikey": "VBENHRFIEOLOJJ-SFHVURJKSA-N", "inchi": "InChI=1/C21H24N2O6/c24-19(25)18(23-21(27)29-15-17-10-5-2-6-11-17)12-7-13-22-20(26)28-14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,22,26)(H,23,27)(H,24,25)", "smiles": "O=C(OCC=1C=CC=CC1)NCCCC(NC(=O)OCC=2C=CC=CC2)C(=O)O"}, {"compound_id": 2321015, "pref_name": "TICRYNAFEN", "inchikey": "AGHANLSBXUWXTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)", "smiles": "O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl"}, {"compound_id": 3258588, "pref_name": "N,N-DITOLYL-P-PHENYLENEDIAMINE", "inchikey": "HPGLJHGYYVLNTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2/c1-15-7-9-17(10-8-15)21-18-11-13-19(14-12-18)22-20-6-4-3-5-16(20)2/h3-14,21-22H,1-2H3", "smiles": "Cc1ccc(Nc2ccc(Nc3ccccc3C)cc2)cc1"}, {"compound_id": 3230455, "pref_name": "8-BENZYL-3-(HYDROXYMETHYL)-1-PHENYL-1,3,8-TRIAZASPIRO[4,5]DECAN-4-ONE", "inchikey": "ASEPNUUZQHNDQR-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25N3O2/c25-17-23-16-24(19-9-5-2-6-10-19)21(20(23)26)11-13-22(14-12-21)15-18-7-3-1-4-8-18/h1-10,25H,11-17H2", "smiles": "O=C1N(CO)CN(C=2C=CC=CC2)C13CCN(CC=4C=CC=CC4)CC3"}, {"compound_id": 3209915, "pref_name": "1-METHOXY-4-METHYL-2-(PROPAN-2-YL)BENZENE", "inchikey": "CVUAHQAQHICPSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-8(2)10-7-9(3)5-6-11(10)12-4/h5-8H,1-4H3", "smiles": "COc1ccc(C)cc1C(C)C"}, {"compound_id": 2324661, "pref_name": "OLVEREMBATINIB", "inchikey": "TZKBVRDEOITLRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1"}, {"compound_id": 3457601, "pref_name": "ACONITANE-3,8,13,14,15-PENTOL,4-(METHOXYMETHYL)-20-METHYL-1,6,16-TRIMETHOXY-14-BENZOATE(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)", "inchikey": "PULWZCUZNRVAHT-NQLPIRPGSA-N", "inchi": "InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20-,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1", "smiles": "COC[C@]12CN(C)C3[C@H]4[C@H](OC)[C@H]1[C@@]3([C@H](C[C@H]2O)OC)[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@]4(O)[C@H]5[C@H]6OC(=O)c7ccccc7"}, {"compound_id": 3446131, "pref_name": "4-(5-BENZOYLAMINO-[1,3,4]-THIADIAZOLE-2YL-SULFANYL)-BENZENE SULFONYL CHLORIDE", "inchikey": "HTGPXRNDXZEABJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClN3O3S3/c16-25(21,22)12-8-6-11(7-9-12)23-15-19-18-14(24-15)17-13(20)10-4-2-1-3-5-10/h1-9H,(H,17,18,20)", "smiles": "ClS(=O)(=O)c1ccc(Sc2nnc(NC(=O)c3ccccc3)s2)cc1"}, {"compound_id": 3454026, "pref_name": "5-(2,4-DICHLOROBENZYL)-3-(1-HYDROXYETHYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "JRHYUYHCLGMJNU-WDZFZDKYSA-N", "inchi": "InChI=1S/C13H11Cl2NO3/c1-6(17)11-12(18)10(16-13(11)19)4-7-2-3-8(14)5-9(7)15/h2-3,5,10,17H,4H2,1H3,(H,16,19)/b11-6-", "smiles": "C\\C(=C/1\\C(=O)NC(Cc2ccc(Cl)cc2Cl)C1=O)\\O"}, {"compound_id": 3226874, "pref_name": "5-AMINO-O-XYLENE-3-SULPHONIC ACID", "inchikey": "QIVCVJYFQJQEBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3S/c1-5-3-7(9)4-8(6(5)2)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)", "smiles": "Cc1cc(N)cc(c1C)S(=O)(=O)O"}, {"compound_id": 3258272, "pref_name": "2,6-DITHIOPURINE", "inchikey": "VQPMXSMUUILNFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4S2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)", "smiles": "S=c1[nH]c2c([nH]cn2)c(=S)[nH]1"}, {"compound_id": 3234387, "pref_name": "4'-CHLORO-2-PHENYLACETOPHENONE", "inchikey": "DXVALSKCLLBZEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2", "smiles": "Clc1ccc(cc1)C(=O)Cc2ccccc2"}, {"compound_id": 3251583, "pref_name": "2-((3-DECANAMIDOPROPYL)DIMETHYLAMMONIO)ACETATE", "inchikey": "FPVJYHHGNGJAPC-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]"}, {"compound_id": 3223979, "pref_name": "MONOPOTASSIUM (R)-AMINOPHENYLACETATE", "inchikey": "JGIMWXQBJDCZAR-OGFXRTJISA-M", "inchi": "InChI=1/C8H9NO2.K/c9-7(8(10)11)6-4-2-1-3-5-6;/h1-5,7H,9H2,(H,10,11);/q;+1/p-1", "smiles": "[K+].N[C@@H](C(=O)[O-])c1ccccc1"}, {"compound_id": 3448172, "pref_name": "4-CHLORO-N-(4-CHLOROBENZYL)-N-CYCLOPENTYLPENT-2-ENAMIDE", "inchikey": "MUHRRPHSAVJOSP-IZZDOVSWSA-N", "inchi": "InChI=1S/C17H21Cl2NO/c1-13(18)6-11-17(21)20(16-4-2-3-5-16)12-14-7-9-15(19)10-8-14/h6-11,13,16H,2-5,12H2,1H3/b11-6+", "smiles": "CC(Cl)\\C=C\\C(=O)N(Cc1ccc(Cl)cc1)C2CCCC2"}, {"compound_id": 3212858, "pref_name": "N-METHYL-3-NITRO-P-PHENYLENEDIAMINE", "inchikey": "XSHZMHVULBOPDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O2/c1-9-5-2-3-6(8)7(4-5)10(11)12/h2-4,9H,8H2,1H3", "smiles": "CNc1ccc(N)c(c1)[N+]([O-])=O"}, {"compound_id": 3199454, "pref_name": "2-AMINO-5-(5,5-DIPHENYLHYDANTOIN-3-YL)VALERIC ACID", "inchikey": "PAJBBDCZSMDSFL-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21N3O4/c21-16(17(24)25)12-7-13-23-18(26)20(22-19(23)27,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,21H2,(H,22,27)(H,24,25)", "smiles": "O=C(O)C(N)CCCN1C(=O)NC(C1=O)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3458752, "pref_name": "3-METHYL-5-(4-CHLOROPHENYL)-2-(3,4-DIMETHOXYPHENYL)-PYRIMIDO[4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "PBDCZZVZTZFQOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20ClN3O3/c1-15-28-25-23(26(31)30(15)18-12-13-21(32-2)22(14-18)33-3)19-6-4-5-7-20(19)29-24(25)16-8-10-17(27)11-9-16/h4-14H,1-3H3", "smiles": "COc1ccc(cc1OC)N2C(=Nc3c(nc4ccccc4c3C2=O)c5ccc(Cl)cc5)C"}, {"compound_id": 3256962, "pref_name": "BENZOIC ACID, 4-[(PHENYLMETHYLENE)AMINO]-, ETHYL ESTER", "inchikey": "UEDPIABBBXACGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c1-2-19-16(18)14-8-10-15(11-9-14)17-12-13-6-4-3-5-7-13/h3-12H,2H2,1H3/b17-12+", "smiles": "CCOC(=O)c1ccc(cc1)N=Cc1ccccc1"}, {"compound_id": 3212042, "pref_name": "2-HYDROXY-1-PHENYLETHYL ACETATE", "inchikey": "LOLNQOPVHRAGHR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O3/c1-8(12)13-10(7-11)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3", "smiles": "O=C(OC(C=1C=CC=CC1)CO)C"}, {"compound_id": 3432229, "pref_name": "1-(4-FLUOROPHENYL)-3-(2-NITROPHENYL)PROP-2-EN-1-ONE ", "inchikey": "ZBBRTLSRNUZSTP-JXMROGBWSA-N", "inchi": "InChI=1S/C15H10FNO3/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17(19)20/h1-10H/b10-7+", "smiles": "[O-][N+](=O)c1ccccc1\\C=C\\C(=O)c2ccc(F)cc2"}, {"compound_id": 3433227, "pref_name": "(DIMETHOXYPHOSPHORYL)(3-NITROPHENYL)METHYL 2-(4-FLUOROPHENOXY)ACETATE", "inchikey": "FPLKPCDFYRVZMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17FNO8P/c1-24-28(23,25-2)17(12-4-3-5-14(10-12)19(21)22)27-16(20)11-26-15-8-6-13(18)7-9-15/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)cc1)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3432492, "pref_name": "AUROGLAUCIN", "inchikey": "ZKBCBIRBLMTSPC-ZAJAATJQSA-N", "inchi": "InChI=1S/C19H22O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h4-10,12-13,21-22H,11H2,1-3H3/b5-4+,7-6+,9-8+", "smiles": "C\\C=C\\C=C\\C=C\\c1c(O)cc(CC=C(C)C)c(O)c1C=O"}, {"compound_id": 3437878, "pref_name": "6-(2,4-DICHLOROBENZYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "RYAONPGBWSOICR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl2N4O/c17-11-5-4-10(13(18)6-11)8-23-15-3-1-2-14-12(15)7-19-16-20-9-21-22(14)16/h1-7,9H,8H2", "smiles": "Clc1ccc(COc2cccc3c2cnc4ncnn34)c(Cl)c1"}, {"compound_id": 3446488, "pref_name": "5-CYCLOPROPYL-2-(3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "NAWYFLWJURFURZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15F5N2O3/c23-17-8-13(12-2-1-3-15(6-12)32-22(25,26)27)9-18(24)19(17)29-20-16(21(30)31)7-14(10-28-20)11-4-5-11/h1-3,6-11H,4-5H2,(H,28,29)(H,30,31)", "smiles": "OC(=O)c1cc(cnc1Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)F)c3)C4CC4"}, {"compound_id": 3197646, "pref_name": "5-IODOPERFLUORO-3-OXAPENTANESULFONYL FLUORIDE", "inchikey": "XSLYISNQTJHKMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F9IO3S/c5-1(6,14)2(7,8)17-3(9,10)4(11,12)18(13,15)16", "smiles": "FC(F)(I)C(F)(F)OC(F)(F)C(F)(F)S(F)(=O)=O"}, {"compound_id": 3205862, "pref_name": "TETRADECANOYL CHLORIDE", "inchikey": "LPWCRLGKYWVLHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3", "smiles": "CCCCCCCCCCCCCC(Cl)=O"}, {"compound_id": 3212787, "pref_name": "N-(2,6-DIETHYLPHENYL)-3-OXOBUTYRAMIDE", "inchikey": "KXVPBMCDXONQFU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO2/c1-4-11-7-6-8-12(5-2)14(11)15-13(17)9-10(3)16/h6-8H,4-5,9H2,1-3H3,(H,15,17)", "smiles": "O=C(NC=1C(=CC=CC1CC)CC)CC(=O)C"}, {"compound_id": 2320663, "pref_name": "CIPARGAMIN", "inchikey": "CKLPLPZSUQEDRT-WPCRTTGESA-N", "inchi": "InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1", "smiles": "C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12"}, {"compound_id": 3439822, "pref_name": "N-(3-MERCAPTO-5-(NAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-4-YL)-2-(NAPHTHALEN-2-YLOXY)ACETAMIDE", "inchikey": "OZOUOODPYXUZDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N4O2S/c29-22(15-30-19-13-12-16-6-1-2-8-18(16)14-19)27-28-23(25-26-24(28)31)21-11-5-9-17-7-3-4-10-20(17)21/h1-14H,15H2,(H,26,31)(H,27,29)", "smiles": "Sc1nnc(c2cccc3ccccc23)n1NC(=O)COc4ccc5ccccc5c4"}, {"compound_id": 3431811, "pref_name": "(3R,4S)-1-(6-(3-(METHYLSULFONYL)PHENYL)PYRIMIDIN-4-YL)-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE", "inchikey": "OAWGQHXWGXOUKV-BEFAXECRSA-N", "inchi": "InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1", "smiles": "CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4cc(F)c(F)cc4F"}, {"compound_id": 3428181, "pref_name": "N-[4-(3-CHLORO-4-FLUORO-PHENYLAMINO)-3-CYANO-7-ETHOXY-QUINOLIN-6-YL]-2-DIMETHYLAMINOMETHYL-ACRYLAMIDE ", "inchikey": "SKHNDANTAUGBJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23ClFN5O2/c1-5-33-22-10-20-17(9-21(22)30-24(32)14(2)13-31(3)4)23(15(11-27)12-28-20)29-16-6-7-19(26)18(25)8-16/h6-10,12H,2,5,13H2,1,3-4H3,(H,28,29)(H,30,32)", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C(=C)CN(C)C"}, {"compound_id": 2321515, "pref_name": "R-306465", "inchikey": "MUTBJZVSRNUIHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N5O4S/c25-18(22-26)16-12-20-19(21-13-16)23-7-9-24(10-8-23)29(27,28)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,26H,7-10H2,(H,22,25)", "smiles": "O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1"}, {"compound_id": 3256088, "pref_name": "2,3-DICHLORO-2-METHYLPROPIONONITRILE", "inchikey": "UABGZMHKAQKPDG-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5Cl2N/c1-4(6,2-5)3-7/h2H2,1H3", "smiles": "N#CC(Cl)(C)CCl"}, {"compound_id": 3203397, "pref_name": "(\u00b1)-1-[P-(BENZYLOXY)PHENOXY]-3-(ISOPROPYLAMINO)PROPAN-2-OL", "inchikey": "YUFPERPQVJMWEN-UHFFFAOYSA-N", "inchi": "InChI=1/C19H25NO3/c1-15(2)20-12-17(21)14-23-19-10-8-18(9-11-19)22-13-16-6-4-3-5-7-16/h3-11,15,17,20-21H,12-14H2,1-2H3", "smiles": "CC(C)NCC(O)COc1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3220992, "pref_name": "(2S,3S,4S,5R)-6-(1,1,1,3,3,3-HEXAFLUOROPROPAN-2-YLOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "UVZRKXDKGGDUGP-AQKNRBDQSA-N", "inchi": "InChI=1S/C9H10F6O7/c10-8(11,12)7(9(13,14)15)22-6-3(18)1(16)2(17)4(21-6)5(19)20/h1-4,6-7,16-18H,(H,19,20)/t1-,2-,3+,4-,6?/m0/s1", "smiles": "[C@@H]1([C@@H]([C@@H](C(=O)O)OC([C@@H]1O)OC(C(F)(F)F)C(F)(F)F)O)O"}, {"compound_id": 3203671, "pref_name": "2-HEPTADECYL-4,5-DIHYDRO-1-METHYL-1-[2-[(1-OXOOCTADECYL)AMINO]ETHYL]-1-H-IMIDAZOLIUM METHYL SULPHATE", "inchikey": "AOTKZOKIEYQRQM-UHFFFAOYSA-O", "inchi": "InChI=1S/C41H81N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-42-36-38-44(40,3)39-37-43-41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-39H2,1-3H3/p+1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCCCCCCCCCCC.CO[S]([O-])(=O)=O"}, {"compound_id": 3258761, "pref_name": "FORSKOLIN", "inchikey": "OHCQJHSOBUTRHG-KGGHGJDLSA-N", "inchi": "InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1", "smiles": "CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C"}, {"compound_id": 2322215, "pref_name": "ACETRIZOIC ACID", "inchikey": "GNOGSFBXBWBTIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)", "smiles": "CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I"}, {"compound_id": 3246021, "pref_name": "OCTAHYDRO-3A,4,7B-TRIMETHYL-2H-4,7A-ETHANONAPHTH[1,2-B]OXIRENE", "inchikey": "HDKRRWIYNADEKA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-12-6-4-7-15(10-9-12)13(12,2)8-5-11-14(15,3)16-11/h11H,4-10H2,1-3H3", "smiles": "O1C2CCC3(C)C4(C)CCCC3(CC4)C12C"}, {"compound_id": 3257121, "pref_name": "N-(4-IODOBENZOYL)-L-GLUTAMIC ACID", "inchikey": "PQOYLAVKDNWUOQ-VIFPVBQESA-N", "inchi": "InChI=1S/C12H12INO5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1", "smiles": "OC(=O)CC[C@H](NC(=O)c1ccc(I)cc1)C(=O)O"}, {"compound_id": 3207366, "pref_name": "PHYTYL ACETATE", "inchikey": "JIGCTXHIECXYRJ-ILWBRPEASA-N", "inchi": "InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)=CCOC(C)=O"}, {"compound_id": 2321871, "pref_name": "AMG-900", "inchikey": "IVUGFMLRJOCGAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)", "smiles": "Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1"}, {"compound_id": 3193648, "pref_name": "4-METHYL-7-(1-OXOPROPOXY)-2-BENZOPYRONE", "inchikey": "IOKUIFTUULBXMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O4/c1-3-12(14)16-9-4-5-10-8(2)6-13(15)17-11(10)7-9/h4-7H,3H2,1-2H3", "smiles": "CCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2"}, {"compound_id": 3232480, "pref_name": "BENZENESULFONAMIDE, 3-CHLORO-N-(2-CHLOROETHYL)-4-[[4-[(2-HYDROXYETHYL)AMINO]-1-NAPHTHALENYL]AZO]-", "inchikey": "ZFEWUEDSAGGNJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl2N4O3S/c21-9-10-24-30(28,29)14-5-6-20(17(22)13-14)26-25-19-8-7-18(23-11-12-27)15-3-1-2-4-16(15)19/h1-8,13,23-24,27H,9-12H2/b26-25+", "smiles": "OCCNc1c2ccccc2c(cc1)N=Nc1c(Cl)cc(cc1)S(=O)(=O)NCCCl"}, {"compound_id": 3438744, "pref_name": "1-BENZHYDRYL-4-[1,3,7-TRIMETHYL-2,6(3H,7H)-DIOXO-1H-PURINE-8-YL]-PIPERAZINE", "inchikey": "DISIDYDQLMTSAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6O2/c1-27-21-22(28(2)25(33)29(3)23(21)32)26-24(27)31-16-14-30(15-17-31)20(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3", "smiles": "CN1C(=O)N(C)c2nc(N3CCN(CC3)C(c4ccccc4)c5ccccc5)n(C)c2C1=O"}, {"compound_id": 3255304, "pref_name": "N-(2-CARBOXYETHYL)-N-(1-OXOOCTADECYL)-BETA-ALANINE", "inchikey": "HYHKJBUKZOXUSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)25(20-18-23(27)28)21-19-24(29)30/h2-21H2,1H3,(H,27,28)(H,29,30)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(CCC(=O)O)CCC(=O)O"}, {"compound_id": 3260448, "pref_name": "1,4-DICHLORO-2-ETHOXYBENZENE", "inchikey": "OVAZWESSMNUVSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2O/c1-2-11-8-5-6(9)3-4-7(8)10/h3-5H,2H2,1H3", "smiles": "CCOc1c(Cl)ccc(Cl)c1"}, {"compound_id": 3430654, "pref_name": "3,6 DICHLOROMETHOXYBENZOIC ACID", "inchikey": "IWEDIXLBFLAXBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)", "smiles": "COc1c(Cl)ccc(Cl)c1C(=O)O"}, {"compound_id": 3252789, "pref_name": "TETRAHYDROFURFURYL ACRYLATE", "inchikey": "YNXCGLKMOXLBOD-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H12O3/c1-2-8(9)11-6-7-4-3-5-10-7/h2,7H,1,3-6H2/t7-/m0/s1", "smiles": "C=CC(=O)OCC1CCCO1"}, {"compound_id": 3203270, "pref_name": "TRIBENZYLCHLOROSILANE", "inchikey": "UTXPCJHKADAFBB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H21ClSi/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2", "smiles": "Cl[Si](CC=1C=CC=CC1)(CC=2C=CC=CC2)CC=3C=CC=CC3"}, {"compound_id": 3460807, "pref_name": "(2-((4-(4-AMINOPHENYL)THIAZOL-2(5H)-YLIDENE)HYDRAZONO)-2-PHENYLETHYL)-4-CARBOXY-2-P-TOLYLQUINOLINIUMIODIDE", "inchikey": "RTHJZNMQCRIUGT-SLSNRTAJSA-N", "inchi": "InChI=1S/C34H27N5O2S.HI/c1-22-11-13-25(14-12-22)32-19-28(33(40)41)27-9-5-6-10-31(27)39(32)20-29(23-7-3-2-4-8-23)37-38-34-36-30(21-42-34)24-15-17-26(35)18-16-24;/h2-19H,20-21H2,1H3,(H2-,35,36,38,40,41);1H/b37-29-;", "smiles": "[I-].Cc1ccc(cc1)c2cc(C(=O)O)c3ccccc3[n+]2C\\C(=N\\N=C\\4/SCC(=N4)c5ccc(N)cc5)\\c6ccccc6"}, {"compound_id": 3214521, "pref_name": "6-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL) HEX-5-EN-3-OL", "inchikey": "ZCPKYSNRVOTPBB-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H24O/c1-5-13(15)8-6-7-12-10-9-11(2)14(12,3)4/h6-7,9,12-13,15H,5,8,10H2,1-4H3/b7-6+/t12-,13-/m0/s1", "smiles": "CCC(O)C/C=C/C1CC=C(C)C1(C)C"}, {"compound_id": 3210465, "pref_name": "2,4-DICHLORO-6-(N,N-DIALLYLAMINO)-1,3,5-TRIAZINE", "inchikey": "HZFDWUMFTMMDKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N4/c1-3-5-15(6-4-2)9-13-7(10)12-8(11)14-9/h3-4H,1-2,5-6H2", "smiles": "Clc1nc(nc(Cl)n1)N(CC=C)CC=C"}, {"compound_id": 3240470, "pref_name": "METHYL DIHYDROJASMONATE", "inchikey": "KVWWIYGFBYDJQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3", "smiles": "CCCCCC1C(CC(=O)OC)CCC1=O"}, {"compound_id": 3458245, "pref_name": "(4-PHENYL-PIPERAZIN-1-YL)-[1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL]METHANONE", "inchikey": "WRMZAUYBCDRUQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N5O/c31-25(29-17-15-28(16-18-29)21-7-3-1-4-8-21)23-19-30(22-9-5-2-6-10-22)27-24(23)20-11-13-26-14-12-20/h1-14,19H,15-18H2", "smiles": "O=C(N1CCN(CC1)c2ccccc2)c3cn(nc3c4ccncc4)c5ccccc5"}, {"compound_id": 3447216, "pref_name": "METHYL 1-[1-(3,5-DICHLOROPHENYL)-1-METHYLETHYL]-4-FORMYL-2,3-DIHYDRO-2-OXO-3-PHENYL-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "KRUMCOBNKSUDTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19Cl2NO4/c1-21(2,15-9-17(23)11-18(24)10-15)25-12-16(13-26)22(19(25)27,20(28)29-3)14-7-5-4-6-8-14/h4-13H,1-3H3", "smiles": "COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C=O)c3ccccc3"}, {"compound_id": 3428905, "pref_name": "N-((1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-6-BUTYL-2-OXO-1,2-DIHYDROPYRIDIN-3-YL)METHYL)-2-PHENYLACETAMIDE ", "inchikey": "CQIVQSSPEIWGIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H32N6O2/c1-2-3-11-27-19-18-26(21-33-30(39)20-23-9-5-4-6-10-23)32(40)38(27)22-24-14-16-25(17-15-24)28-12-7-8-13-29(28)31-34-36-37-35-31/h4-10,12-19H,2-3,11,20-22H2,1H3,(H,33,39)(H,34,35,36,37)", "smiles": "CCCCC1=CC=C(CNC(=O)Cc2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3454251, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-3-ETHOXY-2-METHYLBENZOHYDRAZIDE", "inchikey": "PWJQXNCIMVWGQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O3/c1-8-28-20-11-9-10-19(17(20)4)21(26)24-25(23(5,6)7)22(27)18-13-15(2)12-16(3)14-18/h9-14H,8H2,1-7H3,(H,24,26)", "smiles": "CCOc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C"}, {"compound_id": 3229708, "pref_name": "4,5-DIHYDROXY-3,6-BIS[(4-METHYL-2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "KVJXQZRHQQUTSM-UHFFFAOYSA-N", "inchi": "InChI=1/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)", "smiles": "O=S(=O)(O)C1=CC(=CC=C1N=NC2=C(O)C=3C(O)=C(N=NC4=CC=C(C=C4S(=O)(=O)O)C)C(=CC3C=C2S(=O)(=O)O)S(=O)(=O)O)C"}, {"compound_id": 3238387, "pref_name": "AMILOXATE", "inchikey": "UBNYRXMKIIGMKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3", "smiles": "COc1ccc(C=CC(=O)OCCC(C)C)cc1"}, {"compound_id": 3460828, "pref_name": "1,1'-(1,3-PHENYLENEBIS(METHYLENE))BIS(3-(4-CHLOROPHENYL)THIOUREA)", "inchikey": "QMQYQHIBCGSYNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl2N4S2/c23-17-4-8-19(9-5-17)27-21(29)25-13-15-2-1-3-16(12-15)14-26-22(30)28-20-10-6-18(24)7-11-20/h1-12H,13-14H2,(H2,25,27,29)(H2,26,28,30)", "smiles": "Clc1ccc(NC(=S)NCc2cccc(CNC(=S)Nc3ccc(Cl)cc3)c2)cc1"}, {"compound_id": 3238717, "pref_name": "6-IODO-1H-INDAZOLE", "inchikey": "RSGAXJZKQDNFEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5IN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)", "smiles": "Ic1ccc2cn[nH]c2c1"}, {"compound_id": 3448141, "pref_name": "6-BROMO-3-ISOPROPYL-2-METHOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "AQYRUDLKKPSJRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15BrNO2PS/c1-8(2)13-7-9-6-10(12)4-5-11(9)15-16(13,17)14-3/h4-6,8H,7H2,1-3H3", "smiles": "COP1(=S)Oc2ccc(Br)cc2CN1C(C)C"}, {"compound_id": 3193894, "pref_name": "9,10[1',2']-BENZENOANTHRACENE, 9,10-DIHYDRO-", "inchikey": "NGDCLPXRKSWRPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-12,19-20H/t19-,20+", "smiles": "c1ccc2C3c4ccccc4C(c2c1)c1ccccc31"}, {"compound_id": 3456096, "pref_name": "(E)-2-(ETHOXYIMINO)-N-METHYL-2-(2-PHENOXYPHENYL)ACETAMIDE", "inchikey": "FJUPQMPXXAPMPO-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-3-21-19-16(17(20)18-2)14-11-7-8-12-15(14)22-13-9-5-4-6-10-13/h4-12H,3H2,1-2H3,(H,18,20)/b19-16+", "smiles": "CCO\\N=C(\\C(=O)NC)/c1ccccc1Oc2ccccc2"}, {"compound_id": 3209792, "pref_name": "HEXADECYLAMINE", "inchikey": "FJLUATLTXUNBOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-17H2,1H3", "smiles": "[H+].[F-].CCCCCCCCCCCCCCCCN"}, {"compound_id": 3205028, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, OXYDI-2,1-ETHANEDIYL ESTER", "inchikey": "UFEKWYVZBKRJRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O9/c13-9(14)1-3-11(17)20-7-5-19-6-8-21-12(18)4-2-10(15)16/h1-4H,5-8H2,(H,13,14)(H,15,16)/b3-1-,4-2-", "smiles": "OC(=O)C=CC(=O)OCCOCCOC(=O)C=CC(O)=O"}, {"compound_id": 3454781, "pref_name": "N,N-DIMETHYL-5',7'-DINITRO-3',4'-DIHYDRO-2'H-SPIRO[CYCLOHEXANE-1,1'-NAPHTHALEN]-6'-AMINE", "inchikey": "YLIITUOHNNAYPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O4/c1-18(2)16-14(19(21)22)11-13-12(15(16)20(23)24)7-6-10-17(13)8-4-3-5-9-17/h11H,3-10H2,1-2H3", "smiles": "CN(C)c1c(cc2c(CCCC23CCCCC3)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3231042, "pref_name": "EPIBROMOHYDRIN", "inchikey": "GKIPXFAANLTWBM-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m0/s1", "smiles": "BrCC1CO1"}, {"compound_id": 3230422, "pref_name": "1,4-ANHYDRO-2,5-DIDEOXY-2-(METHOXYCARBONYL)-1-THIOPENT-3-ULOSE", "inchikey": "HLNPATHSTGXZRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O3S/c1-4-6(8)5(3-11-4)7(9)10-2/h4-5H,3H2,1-2H3", "smiles": "COC(=O)C1CSC(C)C1=O"}, {"compound_id": 3436456, "pref_name": "3-(6-METHYL-1,3-BENZOTHIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "QLMCUUJWFIHFAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15N3OS/c1-14-11-12-18-19(13-14)27-22(24-18)25-20(15-7-3-2-4-8-15)23-17-10-6-5-9-16(17)21(25)26/h2-13H,1H3", "smiles": "Cc1ccc2nc(sc2c1)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 2123356, "pref_name": "CEFORANIDE", "inchikey": "SLAYUXIURFNXPG-CRAIPNDOSA-N", "inchi": "InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1", "smiles": "NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12"}, {"compound_id": 3451493, "pref_name": "TRANS-4,4-DIMETHYL-1,7-BIS(4-METHOXYPHENYL)-HEPTA-1,6-DIENE-3,5-DIONES", "inchikey": "IPEPKLZJBZAPPO-KAVGSWPWSA-N", "inchi": "InChI=1S/C23H24O4/c1-23(2,21(24)15-9-17-5-11-19(26-3)12-6-17)22(25)16-10-18-7-13-20(27-4)14-8-18/h5-16H,1-4H3/b15-9+,16-10+", "smiles": "COc1ccc(\\C=C\\C(=O)C(C)(C)C(=O)\\C=C\\c2ccc(OC)cc2)cc1"}, {"compound_id": 3201251, "pref_name": "(S)-4-OXO-4-[(1-PHENYLETHYL)AMINO]BUTYRIC ACID", "inchikey": "WUEKFTPKHWMMIP-VIFPVBQESA-N", "inchi": "InChI=1/C12H15NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)", "smiles": "C[C@H](NC(=O)CCC(=O)O)c1ccccc1"}, {"compound_id": 3442627, "pref_name": "5-(4-(3-(4-(4-ISOPROPYLPHENOXY)-2-PROPYLPHENOXY)PROPOXY)PHENYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "XDJYAFLOPHBJRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33NO5S/c1-4-6-23-19-26(36-25-13-7-21(8-14-25)20(2)3)15-16-27(23)35-18-5-17-34-24-11-9-22(10-12-24)28-29(32)31-30(33)37-28/h7-16,19-20,28H,4-6,17-18H2,1-3H3,(H,31,32,33)", "smiles": "CCCc1cc(Oc2ccc(cc2)C(C)C)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 3451465, "pref_name": "1-(5-PHENYL-4H-1,2,4-TRIAZOL-3-YL)CYCLOHEXANOL", "inchikey": "HRWGUXHGYJWCOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O/c18-14(9-5-2-6-10-14)13-15-12(16-17-13)11-7-3-1-4-8-11/h1,3-4,7-8,18H,2,5-6,9-10H2,(H,15,16,17)", "smiles": "OC1(CCCCC1)c2nnc([nH]2)c3ccccc3"}, {"compound_id": 3242884, "pref_name": "TETRAHYDRO-2-(2-PHENYLETHOXY)-2H-PYRAN", "inchikey": "YTSCAWRTSJUGJL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-2-6-12(7-3-1)9-11-15-13-8-4-5-10-14-13/h1-3,6-7,13H,4-5,8-11H2", "smiles": "O(CCC=1C=CC=CC1)C2OCCCC2"}, {"compound_id": 3248907, "pref_name": "1-[[1-BENZYL-4,5-DIHYDRO-5-OXO-1H-PYRAZOL-3-YL]AMINO]-1-OXODOCOSANE-2-SULPHONIC ACID", "inchikey": "OTTPKZJATIFDTG-UHFFFAOYSA-N", "inchi": "InChI=1/C32H53N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29(41(38,39)40)32(37)33-30-26-31(36)35(34-30)27-28-23-20-19-21-24-28/h19-21,23-24,29H,2-18,22,25-27H2,1H3,(H,33,34,37)(H,38,39,40)", "smiles": "O=C1N(N=C(NC(=O)C(CCCCCCCCCCCCCCCCCCCC)S(=O)(=O)O)C1)CC=2C=CC=CC2"}, {"compound_id": 3239265, "pref_name": "1-(4-FLUOROPHENYL)-2-(PYRROLIDIN-1-YL)PROPAN-1-ONE", "inchikey": "UYOUBVZNVDVMOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16FNO/c1-10(15-8-2-3-9-15)13(16)11-4-6-12(14)7-5-11/h4-7,10H,2-3,8-9H2,1H3", "smiles": "CC(C(=O)C1=CC=C(C=C1)F)N2CCCC2"}, {"compound_id": 3447995, "pref_name": "2-(N-ETHOXYCARBONYLIMINO)-3-(3-TRIFLUOROMETHYLPHENYL)-1,3-THIAZOLINE", "inchikey": "UGMFFZAPFRJYQH-GZTJUZNOSA-N", "inchi": "InChI=1S/C13H11F3N2O2S/c1-2-20-12(19)17-11-18(6-7-21-11)10-5-3-4-9(8-10)13(14,15)16/h3-8H,2H2,1H3/b17-11+", "smiles": "CCOC(=O)\\N=C/1\\SC=CN1c2cccc(c2)C(F)(F)F"}, {"compound_id": 3218904, "pref_name": "1H-PYRAZOL-5-AMINE, 1-(4-CHLOROPHENYL)-3-METHYL-", "inchikey": "CLORQKXFDBKDCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClN3/c1-7-6-10(12)14(13-7)9-4-2-8(11)3-5-9/h2-6H,12H2,1H3", "smiles": "Cc1nn(c(N)c1)c1ccc(Cl)cc1"}, {"compound_id": 3207636, "pref_name": "7-(TERT-BUTYL)-1-METHYLNAPHTHALENE", "inchikey": "LQOREFMKIYFKPS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18/c1-11-6-5-7-12-8-9-13(10-14(11)12)15(2,3)4/h5-10H,1-4H3", "smiles": "C1=CC2=CC=C(C=C2C(=C1)C)C(C)(C)C"}, {"compound_id": 3253522, "pref_name": "3-AMINOBUTANE-1,2,4-TRIOL", "inchikey": "PMLGQXIKBPFHJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H11NO3/c5-3(1-6)4(8)2-7/h3-4,6-8H,1-2,5H2", "smiles": "OCC(O)C(N)CO"}, {"compound_id": 3241437, "pref_name": "CYCLOPENTADECANONE", "inchikey": "OSOIQJGOYGSIMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h1-14H2", "smiles": "O=C1CCCCCCCCCCCCCC1"}, {"compound_id": 3443801, "pref_name": "5-(4-(BENZYLOXY)PHENYL)-1,3-DIPHENYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "GKOOQJUXAGZUOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N2O/c1-4-10-22(11-5-1)21-31-26-18-16-24(17-19-26)28-20-27(23-12-6-2-7-13-23)29-30(28)25-14-8-3-9-15-25/h1-19,28H,20-21H2", "smiles": "C(Oc1ccc(cc1)C2CC(=NN2c3ccccc3)c4ccccc4)c5ccccc5"}, {"compound_id": 3429828, "pref_name": "5-ETHOXY-7-METHYLNAPHTHALENE-1,4-DIONE ", "inchikey": "LODPHABIJQOPCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c1-3-16-12-7-8(2)6-9-10(14)4-5-11(15)13(9)12/h4-7H,3H2,1-2H3", "smiles": "CCOc1cc(C)cc2C(=O)C=CC(=O)c12"}, {"compound_id": 3227922, "pref_name": "2,3,5-TRICHLOROPHENOL", "inchikey": "WWGQHTJIFOQAOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H", "smiles": "Oc1cc(Cl)cc(Cl)c1Cl"}, {"compound_id": 3433720, "pref_name": "JAVANICOLIDE F", "inchikey": "BQLTVAOKAIIXRW-VRHCSSKCSA-N", "inchi": "InChI=1S/C30H40O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,13,15,17,19-24,34-36H,9-11H2,1-7H3/b12-8+/t13-,15-,17+,19+,20+,21+,22+,23+,24-,28-,29+,30+/m0/s1", "smiles": "COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5[C@H](C)[C@@H](O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)\\C=C(/C)\\C(C)(C)OC(=O)C)[C@@H]24"}, {"compound_id": 3448706, "pref_name": "5,6-DIMETHYL-1-(3-METHYLBENZYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "QLQBNPHXGFJXEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c1-12-5-4-6-15(7-12)10-19-11-18-16-8-13(2)14(3)9-17(16)19/h4-9,11H,10H2,1-3H3", "smiles": "Cc1cccc(Cn2cnc3cc(C)c(C)cc23)c1"}, {"compound_id": 3456201, "pref_name": "3,5-DIMETHYLPHENYL DIMETHYLCARBAMATE", "inchikey": "FWDSPHYPDFOEMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8-5-9(2)7-10(6-8)14-11(13)12(3)4/h5-7H,1-4H3", "smiles": "CN(C)C(=O)Oc1cc(C)cc(C)c1"}, {"compound_id": 3221845, "pref_name": "POLY(OXY-1,2-ETHANEDIYL), ?,?,?,?-[[(2-SULFOPHENYL)METHYLIUMYLIDENE]BIS(4,1-PHENYLENENITRILODI-2,1-ETHANEDIYL)]TETRAKIS[?-HYDROXY-, CHLORIDE, SODIUM SALT (1:1:1)", "inchikey": "JIOQCEKQCHDLTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H50N2O11S/c38-15-23-45-19-11-36(12-20-46-24-16-39)32-9-7-29(8-10-32)35(31-4-2-6-34(28-31)49(42,43)44)30-3-1-5-33(27-30)37(13-21-47-25-17-40)14-22-48-26-18-41/h1-10,27-28,35,38-41H,11-26H2,(H,42,43,44)", "smiles": "[Na+].[Cl-].OCCOCCN(CCOCCO)c1ccc(cc1)[C+](c2cccc(c2)N(CCOCCO)CCOCCO)c3cccc(c3)[S]([O-])(=O)=O"}, {"compound_id": 3232849, "pref_name": "SAMERIDINE", "inchikey": "TYWUGCGYWNSRPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34N2O/c1-4-6-7-11-16-23-17-14-21(15-18-23,20(24)22(3)5-2)19-12-9-8-10-13-19/h8-10,12-13H,4-7,11,14-18H2,1-3H3", "smiles": "CCCCCCN1CCC(CC1)(C(=O)N(C)CC)c2ccccc2"}, {"compound_id": 3437288, "pref_name": "5-PHENYL-6-P-TOLYLIMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-SULFONAMIDE", "inchikey": "ICKVQLBWQLTEEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O2S2/c1-11-7-9-12(10-8-11)14-15(13-5-3-2-4-6-13)21-16(19-14)24-17(20-21)25(18,22)23/h2-10H,1H3,(H2,18,22,23)", "smiles": "Cc1ccc(cc1)c2nc3sc(nn3c2c4ccccc4)S(=O)(=O)N"}, {"compound_id": 3430750, "pref_name": "2-{3-[(ETHYLMETHYLAMINO)METHYL]BENZYL}-5,6-DIMETHOXY-2,3-DIHYDROINDEN-1-ONE ", "inchikey": "CQZPKEFEHXEQPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO3/c1-5-23(2)14-16-8-6-7-15(9-16)10-18-11-17-12-20(25-3)21(26-4)13-19(17)22(18)24/h6-9,12-13,18H,5,10-11,14H2,1-4H3", "smiles": "CCN(C)Cc1cccc(CC2Cc3cc(OC)c(OC)cc3C2=O)c1"}, {"compound_id": 3238647, "pref_name": "PHOSPHONIC ACID, P-[[[(4-METHYLPHENYL)SULFONYL]OXY]METHYL]-, DIETHYL ESTER", "inchikey": "UOEFFQWLRUBDME-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19O6PS/c1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3", "smiles": "CCO[P](=O)(CO[S](=O)(=O)c1ccc(C)cc1)OCC"}, {"compound_id": 3451142, "pref_name": "3-(5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YL)-4HPYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "PMPPDJOHWMLOCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N4O3/c1-23-12-7-5-11(6-8-12)15-19-20-16(24-15)13-10-18-14-4-2-3-9-21(14)17(13)22/h2-10H,1H3", "smiles": "COc1ccc(cc1)c2oc(nn2)C3=CN=C4C=CC=CN4C3=O"}, {"compound_id": 3209251, "pref_name": "4-CHLORO-N-(2,2,2-TRIFLUOROETHYL)-5-SULPHAMOYLANTHRANILIC ACID", "inchikey": "WSMGPMXMHGJUPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8ClF3N2O4S/c10-5-2-6(15-3-9(11,12)13)4(8(16)17)1-7(5)20(14,18)19/h1-2,15H,3H2,(H,16,17)(H2,14,18,19)", "smiles": "O=C(O)C1=CC(=C(Cl)C=C1NCC(F)(F)F)S(=O)(=O)N"}, {"compound_id": 3427407, "pref_name": "1,1,1-TRIFLUORO-3-((3-(3-METHOXYPHENOXY)PHENYL)(3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)AMINO)PROPAN-2-OL ", "inchikey": "WMKGYIRAEWTLDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22F7NO4/c1-35-18-7-4-9-20(13-18)36-19-8-3-6-17(12-19)33(15-22(34)24(28,29)30)14-16-5-2-10-21(11-16)37-25(31,32)23(26)27/h2-13,22-23,34H,14-15H2,1H3", "smiles": "COc1cccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)c1"}, {"compound_id": 3253766, "pref_name": "2,3-DIBROMO-3-PHENYLPROPIOPHENONE", "inchikey": "LYAGBKGGYRLVTR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12Br2O/c16-13(11-7-3-1-4-8-11)14(17)15(18)12-9-5-2-6-10-12/h1-10,13-14H", "smiles": "O=C(C=1C=CC=CC1)C(Br)C(Br)C=2C=CC=CC2"}, {"compound_id": 3198352, "pref_name": "1H-IMIDAZOLE-5-METHANOL, 1-[(4-BROMOPHENYL)METHYL]-2-BUTYL-4-CHLORO-", "inchikey": "DYIJKOZDPIUEEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20BrClN2O/c1-2-3-4-14-18-13(10-20)15(17)19(14)9-11-5-7-12(16)8-6-11/h5-8,14,18,20H,2-4,9-10H2,1H3", "smiles": "CCCCC1NC(CO)=C(Cl)N1Cc1ccc(Br)cc1"}, {"compound_id": 3209643, "pref_name": "4,4-DIMETHOXY-3-METHYL-2-BUTENYL ACETATE", "inchikey": "OHFDXHXDNYMPBW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O4/c1-7(9(11-3)12-4)5-6-13-8(2)10/h5,9H,6H2,1-4H3", "smiles": "O=C(OCC=C(C)C(OC)OC)C"}, {"compound_id": 2129761, "pref_name": "PROCYSTEINE", "inchikey": "BMLMGCPTLHPWPY-REOHCLBHSA-N", "inchi": "InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1", "smiles": "O=C1N[C@H](C(=O)O)CS1"}, {"compound_id": 3226544, "pref_name": "PYRIDINE, 5-ETHYL-2-VINYL-", "inchikey": "YQUDMNIUBTXLSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c1-3-8-5-6-9(4-2)10-7-8/h4-7H,2-3H2,1H3", "smiles": "CCc1cnc(C=C)cc1"}, {"compound_id": 3450610, "pref_name": "N-(2-(4,6-DIMETHOXYPYRIMIDINE-2-CARBONYL)PHENYL)-1,1,1-TRIFLUOROMETHANESULFONAMIDE", "inchikey": "KNTIVXOJTROWGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F3N3O5S/c1-24-10-7-11(25-2)19-13(18-10)12(21)8-5-3-4-6-9(8)20-26(22,23)14(15,16)17/h3-7,20H,1-2H3", "smiles": "COc1cc(OC)nc(n1)C(=O)c2ccccc2NS(=O)(=O)C(F)(F)F"}, {"compound_id": 3231259, "pref_name": "2-[CHLORO(4-METHOXYPHENYL)METHYLENE]VALERALDEHYDE", "inchikey": "KZPCSONSSYBYMY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15ClO2/c1-3-4-11(9-15)13(14)10-5-7-12(16-2)8-6-10/h5-9H,3-4H2,1-2H3", "smiles": "O=CC(=C(Cl)C1=CC=C(OC)C=C1)CCC"}, {"compound_id": 2124254, "pref_name": "ILOPROST", "inchikey": "HIFJCPQKFCZDDL-ACWOEMLNSA-N", "inchi": "InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1", "smiles": "CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O"}, {"compound_id": 2323929, "pref_name": "ATABECESTAT", "inchikey": "VLLFGVHGKLDDLW-SFHVURJKSA-N", "inchi": "InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1"}, {"compound_id": 3250984, "pref_name": "2-TERT-BUTYLANILINE", "inchikey": "AEIOZWYBDBVCGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3", "smiles": "CC(C)(C)c1c(N)cccc1"}, {"compound_id": 3203708, "pref_name": "DIBROMOTHYMOQUINONE", "inchikey": "GHHZELQYJPWSMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3", "smiles": "CC(C)C1=C(Br)C(=O)C(=C(Br)C1=O)C"}, {"compound_id": 3452302, "pref_name": "1-ETHYL-6-FLUORO-1,4-DIHYDRO-7-[4-{5-(2-OXO-2-PHENYLETHYLTHIO)-1,3,4-THIADIAZOL-2-YL}PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "DZSUTWCURJDTQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24FN5O4S2/c1-2-30-14-18(24(35)36)23(34)17-12-19(27)21(13-20(17)30)31-8-10-32(11-9-31)25-28-29-26(38-25)37-15-22(33)16-6-4-3-5-7-16/h3-7,12-14H,2,8-11,15H2,1H3,(H,35,36)", "smiles": "CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(CC3)c4nnc(SCC(=O)c5ccccc5)s4"}, {"compound_id": 3234096, "pref_name": "5-BUTYLFURAN-2(5H)-ONE", "inchikey": "KGJZBUMJSZTLTA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O2/c1-2-3-4-7-5-6-8(9)10-7/h5-7H,2-4H2,1H3", "smiles": "O=C1OC(C=C1)CCCC"}, {"compound_id": 3426874, "pref_name": "5-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)-2-METHOXY-N-(4-(TRIFLUOROMETHYL)BENZYL)BENZAMIDE ", "inchikey": "NFFXEUUOMTXWCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O4S/c1-29-15-7-4-12(9-16-18(27)25-19(28)30-16)8-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)", "smiles": "COc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3240122, "pref_name": "2-[(4-CHLORO-O-TOLYL)AZO]-3-OXO-N-PHENYLBUTYRAMIDE", "inchikey": "XLSCUTKKIMDIKT-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16ClN3O2/c1-11-10-13(18)8-9-15(11)20-21-16(12(2)22)17(23)19-14-6-4-3-5-7-14/h3-10,16H,1-2H3,(H,19,23)", "smiles": "O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(Cl)C=C2C)C(=O)C"}, {"compound_id": 3455825, "pref_name": "(S)-2-(4-ALLYL-2-METHOXY-PHENOXY)-4-((S)-SEC-BUTYL)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "DTZMETOTONTYJU-HIAPLFJMSA-N", "inchi": "InChI=1S/C16H24NO3PS/c1-5-7-13-8-9-15(16(10-13)18-4)20-21(22)17-14(11-19-21)12(3)6-2/h5,8-10,12,14H,1,6-7,11H2,2-4H3,(H,17,22)/t12-,14+,21?/m0/s1", "smiles": "CC[C@H](C)[C@H]1COP(=S)(N1)Oc2ccc(CC=C)cc2OC"}, {"compound_id": 3429611, "pref_name": "GARDENIN B", "inchikey": "LXEVSYZNYDZSOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3", "smiles": "COc1ccc(cc1)C2=CC(=O)c3c(O)c(OC)c(OC)c(OC)c3O2"}, {"compound_id": 3233342, "pref_name": "2,4-D ISOOCTYL ESTER", "inchikey": "BBPLSOGERZQYQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22Cl2O3/c1-12(2)6-4-3-5-9-20-16(19)11-21-15-8-7-13(17)10-14(15)18/h7-8,10,12H,3-6,9,11H2,1-2H3", "smiles": "CC(C)CCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl"}, {"compound_id": 3197587, "pref_name": "VINYL PIVALATE", "inchikey": "YCUBDDIKWLELPD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-5-9-6(8)7(2,3)4/h5H,1H2,2-4H3", "smiles": "O=C(OC=C)C(C)(C)C"}, {"compound_id": 3440621, "pref_name": "ALTERNETHANOXIN B", "inchikey": "AFMVEENECPXHPP-INIZCTEOSA-N", "inchi": "InChI=1S/C16H12O6/c1-6(17)7-5-8(18)15-13-11-10(21-14(7)13)4-3-9(20-2)12(11)16(19)22-15/h3-5,16,18-19H,1-2H3/t16-/m0/s1", "smiles": "COc1ccc2oc3c(cc(O)c4O[C@H](O)c1c2c34)C(=O)C"}, {"compound_id": 3432070, "pref_name": "9-(BENZO[D][1,3]DIOXOL-5-YL)-4-ETHOXY-6,7-DIMETHOXYNAPHTHO[2,3-C]FURAN-1(3H)-ONE ", "inchikey": "MNMMHFKRAKEECO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20O7/c1-4-27-22-14-9-18(26-3)17(25-2)8-13(14)20(21-15(22)10-28-23(21)24)12-5-6-16-19(7-12)30-11-29-16/h5-9H,4,10-11H2,1-3H3", "smiles": "CCOc1c2COC(=O)c2c(c3ccc4OCOc4c3)c5cc(OC)c(OC)cc15"}, {"compound_id": 3455664, "pref_name": "(S)-4-BENZYL-2-((E)-3,7-DIMETHYL-OCTA-2,6-DIENYLOXY)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "FIWPYOYKQXPGBQ-BSLQULDXSA-N", "inchi": "InChI=1S/C19H28NO2PS/c1-16(2)8-7-9-17(3)12-13-21-23(24)20-19(15-22-23)14-18-10-5-4-6-11-18/h4-6,8,10-12,19H,7,9,13-15H2,1-3H3,(H,20,24)/b17-12+/t19-,23?/m0/s1", "smiles": "CC(=CCC\\C(=C\\COP1(=S)N[C@@H](Cc2ccccc2)CO1)\\C)C"}, {"compound_id": 3244799, "pref_name": "ETHANONE, 1-(4-METHYL-2-PYRIMIDINYL)-", "inchikey": "BHRQWCUSOZOVOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c1-5-3-4-8-7(9-5)6(2)10/h3-4H,1-2H3", "smiles": "CC(=O)c1nccc(C)n1"}, {"compound_id": 3200126, "pref_name": "4,5-DIBROMO-2-(4-NITROPHENOXY)PHENOL", "inchikey": "SOCIRCCLOXVPNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br2NO4/c13-9-5-11(16)12(6-10(9)14)19-8-3-1-7(2-4-8)15(17)18/h1-6,16H", "smiles": "Oc1c(Oc2ccc(cc2)[N+](=O)[O-])cc(Br)c(Br)c1"}, {"compound_id": 2126667, "pref_name": "EVOBRUTINIB", "inchikey": "QUIWHXQETADMGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)", "smiles": "C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1"}, {"compound_id": 3455364, "pref_name": "2,6-DIFLUORO-N-(4-(1,1,2,2-TETRAFLUOROETHYLSULFINYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "ZDQRTXYGPFBCJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10F6N2O3S/c17-10-2-1-3-11(18)12(10)13(25)24-15(26)23-8-4-6-9(7-5-8)28(27)16(21,22)14(19)20/h1-7,14H,(H2,23,24,25,26)", "smiles": "[O-][S+](c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1)C(F)(F)C(F)F"}, {"compound_id": 3223842, "pref_name": "1-BENZYL HYDROGEN (2S-TRANS)-4-HYDROXYPYRROLIDINE-1,2-DICARBOXYLATE", "inchikey": "WWVCWLBEARZMAH-MNOVXSKESA-N", "inchi": "InChI=1/C13H15NO5/c15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)", "smiles": "O=C(O)C1N(C(=O)OCC=2C=CC=CC2)CC(O)C1"}, {"compound_id": 3443829, "pref_name": "(E)-1,2-BIS(4-FLUOROPHENYL)ETHENE ", "inchikey": "RBKOGNMZDLWKCL-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H10F2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H/b2-1+", "smiles": "Fc1ccc(\\C=C\\c2ccc(F)cc2)cc1"}, {"compound_id": 3216813, "pref_name": "COPPER, CHROME AND IRON OXIDE (SPINEL BLACK)", "inchikey": "SDDTYMUDONYZBG-UHFFFAOYSA-N", "inchi": "InChI=1S/Cr.Cu.Fe.4O/q+3;+2;+3;4*-2", "smiles": "[O--].[O--].[O--].[O--].[Cr+3].[Fe+3].[Cu++]"}, {"compound_id": 3436864, "pref_name": "2-[(Z)-(4-NITROPHENYL)METHYLIDENE]-N,N-DIPROP-2-ENYLHYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "PQBIWBAGDKPCJU-PTNGSMBKSA-N", "inchi": "InChI=1S/C14H16N4O2S/c1-3-9-17(10-4-2)14(21)16-15-11-12-5-7-13(8-6-12)18(19)20/h3-8,11H,1-2,9-10H2,(H,16,21)/b15-11-", "smiles": "[O-][N+](=O)c1ccc(\\C=N/NC(=S)N(CC=C)CC=C)cc1"}, {"compound_id": 3255576, "pref_name": "2-CHLOROPYRIMIDINE", "inchikey": "UNCQVRBWJWWJBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClN2/c5-4-6-2-1-3-7-4/h1-3H", "smiles": "Clc1ncccn1"}, {"compound_id": 3214622, "pref_name": "21(S)-HYDROXY MONTELUKAST", "inchikey": "CHRNGXJVKOMERP-SIOAQITRSA-N", "inchi": "InChI=1S/C35H36ClNO4S/c1-34(2,41)29-9-4-3-8-28(29)31(38)20-32(42-22-35(16-17-35)21-33(39)40)25-7-5-6-23(18-25)10-14-27-15-12-24-11-13-26(36)19-30(24)37-27/h3-15,18-19,31-32,38,41H,16-17,20-22H2,1-2H3,(H,39,40)/b14-10+/t31-,32+/m0/s1", "smiles": "CC(C)(c1ccccc1[C@H](C[C@H](c1cccc(/C=C/c2ccc3ccc(cc3n2)Cl)c1)SCC1(CC1)CC(=O)O)O)O"}, {"compound_id": 3212331, "pref_name": "N-[1-(BENZYL)-4-PIPERIDYL]BENZAMIDE", "inchikey": "LDGORKJXEGHFBK-UHFFFAOYSA-N", "inchi": "InChI=1/C19H22N2O/c22-19(17-9-5-2-6-10-17)20-18-11-13-21(14-12-18)15-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,20,22)", "smiles": "O=C(NC1CCN(CC=2C=CC=CC2)CC1)C=3C=CC=CC3"}, {"compound_id": 3239904, "pref_name": "N,N-DIBUTYL-2,4,8,10-TETRA-TERT-BUTYLDIBENZO[D,F][1,3,2]DIOXAPHOSPHEPIN-6-AMINE", "inchikey": "DNHKMKNEVOOJMY-UHFFFAOYSA-N", "inchi": "InChI=1/C36H58NO2P/c1-15-17-19-37(20-18-16-2)40-38-31-27(21-25(33(3,4)5)23-29(31)35(9,10)11)28-22-26(34(6,7)8)24-30(32(28)39-40)36(12,13)14/h21-24H,15-20H2,1-14H3", "smiles": "O1C2=C(C=C(C=C2C(C)(C)C)C(C)(C)C)C=3C=C(C=C(C3OP1N(CCCC)CCCC)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3256649, "pref_name": "3-(4-TERT-BUTYLPHENOXY)BENZALDEHYDE", "inchikey": "YZIHNHLGGMSWAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O2/c1-17(2,3)14-7-9-15(10-8-14)19-16-6-4-5-13(11-16)12-18/h4-12H,1-3H3", "smiles": "CC(C)(C)c1ccc(Oc2cccc(C=O)c2)cc1"}, {"compound_id": 3244676, "pref_name": "4-METHOXY-2-NITROBENZENEDIAZONIUM", "inchikey": "JKIJZOTYFAEPKB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6N3O3/c1-13-5-2-3-6(9-8)7(4-5)10(11)12/h2-4H,1H3/q+1", "smiles": "N#[N+]C1=CC=C(OC)C=C1[N+](=O)[O-]"}, {"compound_id": 3429187, "pref_name": "METHYL-CARBAMIC ACID 3-{[METHYL-(7-{1-OXO-2-[1-(3,4,5-TRIMETHOXY-PHENYL)-METH-(E)-YLIDENE]-INDAN-5-YLOXY}-HEPTYL)-AMINO]-METHYL}-PHENYL ESTER ", "inchikey": "KYVIWBPYFDCUME-MTDXEUNCSA-N", "inchi": "InChI=1S/C36H44N2O7/c1-37-36(40)45-30-13-11-12-25(19-30)24-38(2)16-9-7-6-8-10-17-44-29-14-15-31-27(23-29)22-28(34(31)39)18-26-20-32(41-3)35(43-5)33(21-26)42-4/h11-15,18-21,23H,6-10,16-17,22,24H2,1-5H3,(H,37,40)/b28-18+", "smiles": "CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3C(=O)\\C(=C\\c4cc(OC)c(OC)c(OC)c4)\\Cc3c2)c1"}, {"compound_id": 3235465, "pref_name": "3-HEXADECYLDIHYDROFURAN-2,5-DIONE", "inchikey": "GBBHWGRJHHNAGT-UHFFFAOYSA-N", "inchi": "InChI=1/C20H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(21)23-20(18)22/h18H,2-17H2,1H3", "smiles": "O=C1OC(=O)C(C1)CCCCCCCCCCCCCCCC"}, {"compound_id": 3429810, "pref_name": "5-FLUOROCAMALEXIN", "inchikey": "KGIGBOZMEHVLMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7FN2S/c12-7-1-2-10-8(5-7)9(6-14-10)11-13-3-4-15-11/h1-6,14H", "smiles": "Fc1ccc2[nH]cc(c3nccs3)c2c1"}, {"compound_id": 3203854, "pref_name": "ETHYL VINYL KETONE", "inchikey": "JLIDVCMBCGBIEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3", "smiles": "CCC(=O)C=C"}, {"compound_id": 3236721, "pref_name": "1,3-PROPANEDIOL, 2-BUTYL-2-METHYL-, CARBAMATE, METHYLCARBAMATE", "inchikey": "PKPLURVGDLZTTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2O4/c1-4-5-6-11(2,7-16-9(12)14)8-17-10(15)13-3/h4-8H2,1-3H3,(H2,12,14)(H,13,15)", "smiles": "CCCCC(C)(COC(N)=O)COC(=O)NC"}, {"compound_id": 3216046, "pref_name": "[5-(2-FLUOROPHENYL)-1-PENTYL-1H-PYRROL-3-YL](NAPHTHALEN-1-YL)METHANONE", "inchikey": "WYNZPDDTQGVCLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24FNO/c1-2-3-8-16-28-18-20(17-25(28)23-13-6-7-15-24(23)27)26(29)22-14-9-11-19-10-4-5-12-21(19)22/h4-7,9-15,17-18H,2-3,8,16H2,1H3", "smiles": "CCCCCn1cc(cc1-c1ccccc1F)C(=O)c1cccc2ccccc12"}, {"compound_id": 3435976, "pref_name": "1-(3-BROMOPHENYL)-3-(2-(DIETHYLAMINO)-6-METHYL-5-NITROPYRIMIDIN-4-YL)THIOUREA", "inchikey": "YCRPQSFQAKPGBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19BrN6O2S/c1-4-22(5-2)15-18-10(3)13(23(24)25)14(20-15)21-16(26)19-12-8-6-7-11(17)9-12/h6-9H,4-5H2,1-3H3,(H2,18,19,20,21,26)", "smiles": "CCN(CC)c1nc(C)c(c(NC(=S)Nc2cccc(Br)c2)n1)[N+](=O)[O-]"}, {"compound_id": 3206390, "pref_name": "2-[2-[4-[(2-CHLOROETHYL)ETHYLAMINO]-O-TOLYL]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM HYDROGEN SULPHATE", "inchikey": "XRSIKGCNQLNUKF-UHFFFAOYSA-L", "inchi": "InChI=1/C24H30ClN2.H2O4S/c1-6-27(16-15-25)20-13-11-19(18(2)17-20)12-14-23-24(3,4)21-9-7-8-10-22(21)26(23)5;1-5(2,3)4/h7-14,17H,6,15-16H2,1-5H3;(H2,1,2,3,4)/q+1;/p-2", "smiles": "CCN(CCCl)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)c(C)c1.[O-]S(=O)(=O)[O-]"}, {"compound_id": 3233595, "pref_name": "BENZONITRILE, 4-AMINO-", "inchikey": "YBAZINRZQSAIAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2", "smiles": "Nc1ccc(cc1)C#N"}, {"compound_id": 3252755, "pref_name": "5-BROMO-2,2,5-TRIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "XCOQDRFRYIKEMS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9BrO4/c1-6(2)11-4(9)7(3,8)5(10)12-6/h1-3H3", "smiles": "O=C1OC(OC(=O)C1(Br)C)(C)C"}, {"compound_id": 2320546, "pref_name": "GW-328267", "inchikey": "FLBKPDIBGNWXMT-NIQZGXKPSA-N", "inchi": "InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1", "smiles": "CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1"}, {"compound_id": 3194197, "pref_name": "DESETHYLAMIODARONE", "inchikey": "VXOKDLACQICQFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3", "smiles": "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1"}, {"compound_id": 3428372, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-BUTYL-3-(4-CYANOBENZYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "CXGIHAZGTYDVDX-VEILYXNESA-N", "inchi": "InChI=1S/C32H35N5O4/c1-4-6-8-29-34-20-27(36(29)21-25-13-15-26(16-14-25)31(39)41-3)18-28-30(38)35(17-7-5-2)32(40)37(28)22-24-11-9-23(19-33)10-12-24/h9-16,18,20H,4-8,17,21-22H2,1-3H3/b28-18-", "smiles": "CCCCN1C(=O)N(Cc2ccc(cc2)C#N)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3221766, "pref_name": "2,4',5-TRICHLOROBIPHENYL (PCB 31)", "inchikey": "VAHKBZSAUKPEOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H", "smiles": "ClC1=CC=C(C=C1)C1=C(Cl)C=CC(Cl)=C1"}, {"compound_id": 2319352, "pref_name": "ALUMINIUM OXIDE", "inchikey": "TWNQGVIAIRXVLR-UHFFFAOYSA-N", "inchi": "InChI=1S/2Al.3O", "smiles": "O=[Al]O[Al]=O"}, {"compound_id": 3193177, "pref_name": "(Z)-HEX-3-ENYL PYRUVATE", "inchikey": "LKNXTZXOBHAYSR-PLNGDYQASA-N", "inchi": "InChI=1/C9H14O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5H,3,6-7H2,1-2H3", "smiles": "O=C(OCCC=CCC)C(=O)C"}, {"compound_id": 3444160, "pref_name": "N-(4-METHOXYBENZYLIDENE)PYRIDIN-4-AMINE", "inchikey": "WIKIDLSCWSVTJI-GDNBJRDFSA-N", "inchi": "InChI=1S/C13H12N2O/c1-16-13-4-2-11(3-5-13)10-15-12-6-8-14-9-7-12/h2-10H,1H3/b15-10-", "smiles": "COc1ccc(\\C=N/c2ccncc2)cc1"}, {"compound_id": 3458826, "pref_name": "(E)-2-HYDROXY-4-METHYL-N'-(4-NITROBENZYLIDENE)BENZOHYDRAZIDE", "inchikey": "NGMGEZQHZAVMTN-CXUHLZMHSA-N", "inchi": "InChI=1S/C15H13N3O4/c1-10-2-7-13(14(19)8-10)15(20)17-16-9-11-3-5-12(6-4-11)18(21)22/h2-9,19H,1H3,(H,17,20)/b16-9+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2ccc(cc2)[N+](=O)[O-])c(O)c1"}, {"compound_id": 3196680, "pref_name": "BUTANOIC ACID, 2-ETHYL-, 2-METHYLPROPYL ESTER", "inchikey": "SAWRJLRKAZYKPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-5-9(6-2)10(11)12-7-8(3)4/h8-9H,5-7H2,1-4H3", "smiles": "CCC(CC)C(=O)OCC(C)C"}, {"compound_id": 3436894, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3,5-DIMETHYL-4-(4''-CARBOXYPHENYLAZO)PYRAZOLE", "inchikey": "FEJFBLSELCXLBD-QURGRASLSA-N", "inchi": "InChI=1S/C18H12ClN5O3S/c1-9-15(22-21-12-5-2-10(3-6-12)17(26)27)16(25)24(23-9)18-20-13-7-4-11(19)8-14(13)28-18/h2-8,25H,1H3,(H,26,27)/b22-21+", "smiles": "Cc1nn(c(O)c1N=Nc2ccc(cc2)C(=O)O)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3201911, "pref_name": "HYDRON", "inchikey": "WTGQALLALWYDJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H", "smiles": "Br.CN1C2CC(CC1C1OC12)OC(=O)C(CO)c1ccccc1"}, {"compound_id": 3443354, "pref_name": "1-[6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(2-METHOXYPHENYL)THIOUREA", "inchikey": "VWGOAEQJZWOZAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N4O5S/c1-32-18-7-3-2-6-16(18)25-23(33)26-22(31)15-12-27(9-10-28)20-13-5-4-8-24-19(13)17(29)11-14(20)21(15)30/h2-8,11-12,28-29H,9-10H2,1H3,(H2,25,26,31,33)", "smiles": "COc1ccccc1NC(=S)NC(=O)C2=CN(CCO)c3c(cc(O)c4ncccc34)C2=O"}, {"compound_id": 3429549, "pref_name": "SID26753547 ", "inchikey": "SLPJGDQJLTYWCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)", "smiles": "CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1"}, {"compound_id": 3429885, "pref_name": "(E)-3-(4''-METHOXYPHENYL)-1-(4'-METHYLPHENYL)PROP-2-EN-1-ONE ", "inchikey": "IFJLNOXFRRHOQD-KPKJPENVSA-N", "inchi": "InChI=1S/C17H16O2/c1-13-3-8-15(9-4-13)17(18)12-7-14-5-10-16(19-2)11-6-14/h3-12H,1-2H3/b12-7+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(C)cc2)cc1"}, {"compound_id": 3199793, "pref_name": "THIOHOMOSILDENAFIL", "inchikey": "BGPSRMUUQQTZFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(27(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-7-3)34(30,31)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33)", "smiles": "CCCc1nn(C)c2c1nc([nH]c2=S)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1"}, {"compound_id": 3454273, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-FLUOROBENZOYL)BENZOHYDRAZIDE", "inchikey": "LJOYGVJNQBYUDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClFN2O2/c1-18(2,3)22(17(24)14-6-4-5-7-15(14)19)21-16(23)12-8-10-13(20)11-9-12/h4-11H,1-3H3,(H,21,23)", "smiles": "CC(C)(C)N(NC(=O)c1ccc(F)cc1)C(=O)c2ccccc2Cl"}, {"compound_id": 3229367, "pref_name": "DESMETHYLDOXEPIN, (E)-", "inchikey": "HVKCEFHNSNZIHO-MHWRWJLKSA-N", "inchi": "InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10+", "smiles": "CNCCC=C1/C2=CC=CC=C2COC2=CC=CC=C12"}, {"compound_id": 3207388, "pref_name": "4-CYCLOPENTYL-2-METHYLCYCLOHEXAN-1-OL", "inchikey": "NPNPPGCLAHDWKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-9-8-11(6-7-12(9)13)10-4-2-3-5-10/h9-13H,2-8H2,1H3", "smiles": "OC1CCC(CC1C)C2CCCC2"}, {"compound_id": 3232864, "pref_name": "1,2-BENZODIAZEPINE", "inchikey": "SVUOLADPCWQTTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H", "smiles": "C1=Cc2ccccc2NN=C1"}, {"compound_id": 3219023, "pref_name": "METHYL 2-METHOXY-2-[1-OXO-2-(PROPENYL)AMINO]ACETATE", "inchikey": "JMSTYCQEPRPFBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO4/c1-4-5(9)8-6(11-2)7(10)12-3/h4,6H,1H2,2-3H3,(H,8,9)", "smiles": "COC(NC(=O)C=C)C(=O)OC"}, {"compound_id": 3243280, "pref_name": "3-OXAZOLIDINEETHANOL", "inchikey": "UPIKAIAOTXEAAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c7-3-1-6-2-4-8-5-6/h7H,1-5H2", "smiles": "OCCN1CCOC1"}, {"compound_id": 3435905, "pref_name": "4-HYDROXY-6-ISOPROPYL-3-(2-ISOPROPYL-5-METHYLPHENYLTHIO)-6-PHENETHYL-5,6-DIHYDRO-2H-PYRAN-2-ONE", "inchikey": "GVFPDUARCHQQKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32O3S/c1-17(2)21-12-11-19(5)15-23(21)30-24-22(27)16-26(18(3)4,29-25(24)28)14-13-20-9-7-6-8-10-20/h6-12,15,17-18,27H,13-14,16H2,1-5H3", "smiles": "CC(C)c1ccc(C)cc1SC2=C(O)CC(CCc3ccccc3)(OC2=O)C(C)C"}, {"compound_id": 3203748, "pref_name": "DECANAMIDE, N-((4-HYDROXY-3-METHOXYPHENYL)METHYL)-9-METHYL-", "inchikey": "AKDLSISGGARWFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h11-13,15,21H,4-10,14H2,1-3H3,(H,20,22)", "smiles": "COC1=C(O)C=CC(CNC(=O)CCCCCCCC(C)C)=C1"}, {"compound_id": 3238422, "pref_name": "ETHYL 8-ETHYL-5,8-DIHYDRO-5-OXO-2-(PYRROLIDINYL)PYRIDO[2,3-D]PYRIMIDINE-6-CARBOXYLATE", "inchikey": "YHDMQPIYLBFFSM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20N4O3/c1-3-19-10-12(15(22)23-4-2)13(21)11-9-17-16(18-14(11)19)20-7-5-6-8-20/h9-10H,3-8H2,1-2H3", "smiles": "O=C(OCC)C1=CN(C2=NC(=NC=C2C1=O)N3CCCC3)CC"}, {"compound_id": 3440817, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(4-FLUOROPHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "XEHVIEFQLZHXIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClF2N3S/c1-11-10-16(12-6-8-13(22)9-7-12)27-18(11)20-24-19(25-26(20)2)17-14(21)4-3-5-15(17)23/h3-10H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(F)cc4"}, {"compound_id": 3228904, "pref_name": "(9Z,12Z)-N-[3-[(3-AMINOPROPYL)METHYLAMINO]PROPYL]OCTADECA-9,12-DIEN-1-AMIDE", "inchikey": "WQRKORDUHFEZDN-NQLNTKRDSA-N", "inchi": "InChI=1/C25H49N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(29)27-22-19-24-28(2)23-18-21-26/h7-8,10-11H,3-6,9,12-24,26H2,1-2H3,(H,27,29)", "smiles": "O=C(NCCCN(C)CCCN)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3238297, "pref_name": "2-ETHOXY-4'-METHOXY-2-(P-METHOXYPHENYL)ACETOPHENONE", "inchikey": "XGDJUIWMIKCXJN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20O4/c1-4-22-18(14-7-11-16(21-3)12-8-14)17(19)13-5-9-15(20-2)10-6-13/h5-12,18H,4H2,1-3H3", "smiles": "O=C(C1=CC=C(OC)C=C1)C(OCC)C2=CC=C(OC)C=C2"}, {"compound_id": 3216896, "pref_name": "TRANS-10,11-DIHYDROXY-10,11-DIHYDROCARBAZEPINE", "inchikey": "PRGQOPPDPVELEG-KBPBESRZSA-N", "inchi": "InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1", "smiles": "NC(=O)N1c2ccccc2[C@H](O)[C@@H](O)c2ccccc12"}, {"compound_id": 3257689, "pref_name": "2-AZACYCLONONANONE", "inchikey": "YDLSUFFXJYEVHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO/c10-8-6-4-2-1-3-5-7-9-8/h1-7H2,(H,9,10)", "smiles": "O=C1CCCCCCCN1"}, {"compound_id": 3259075, "pref_name": "TRISODIUM 2-[4-[2-[4-[[1-[[(2-METHOXYPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]-2-SULPHONATOPHENYL]VINYL]-3-SULPHONATOPHENYL]-2H-NAPHTHO[1,2-D]TRIAZOLE-5-SULPHONATE", "inchikey": "ZLYCTBKZFLWFEV-FBFWOGEFSA-K", "inchi": "InChI=1/C35H28N6O12S3.3Na/c1-20(42)33(35(43)36-27-9-5-6-10-29(27)53-2)38-37-23-15-13-21(30(17-23)54(44,45)46)11-12-22-14-16-24(18-31(22)55(47,48)49)41-39-28-19-32(56(50,51)52)25-7-3-4-8-26(25)34(28)40-41;;;/h3-19,33H,1-2H3,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC=1C=CC=CC1OC)C(N=NC2=CC=C(C=CC3=CC=C(C=C3S(=O)(=O)[O-])N4N=C5C=C(C6=CC=CC=C6C5=N4)S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])C(=O)C"}, {"compound_id": 3456777, "pref_name": "5-(3,5-DIMETHOXY-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "LTPXXSOQAFTQCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16NO4PS/c1-13-9-4-8(5-10(6-9)14-2)11-7-12-17(18,15-3)16-11/h4-6,11H,7H2,1-3H3,(H,12,18)", "smiles": "COc1cc(OC)cc(c1)C2CNP(=S)(OC)O2"}, {"compound_id": 3223603, "pref_name": "AGN-PC-0JS8SL", "inchikey": "OORIBFQBJDBZCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3.ClH/c7-3-1-5-9-6-2-4-8;/h9H,1-2,5-6H2;1H", "smiles": "Cl.N#CCCNCCC#N"}, {"compound_id": 3206577, "pref_name": "SILVER FLUORIDE", "inchikey": "REYHXKZHIMGNSE-UHFFFAOYSA-M", "inchi": "InChI=1/Ag.FH/h;1H/q+1;/p-1", "smiles": "[F-].[Ag+]"}, {"compound_id": 3195673, "pref_name": "PHENOL, 2-METHYL-4-(PHENYLAZO)-", "inchikey": "YJHZQWSSAFUAIG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12N2O/c1-10-9-12(7-8-13(10)16)15-14-11-5-3-2-4-6-11/h2-9,16H,1H3", "smiles": "OC1=CC=C(N=NC=2C=CC=CC2)C=C1C"}, {"compound_id": 3440449, "pref_name": "(4-METHANESULFONYL-3-METHOXY-2-METHYL-PHENYL)-(3-HYDROXY-2,5-DIMETHYL-3H-IMIDAZOL-4-YL)-METHANONE", "inchikey": "NINXKJKOATWEGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O5S/c1-8-11(6-7-12(15(8)22-4)23(5,20)21)14(18)13-9(2)16-10(3)17(13)19/h6-7,19H,1-5H3", "smiles": "COc1c(C)c(ccc1S(=O)(=O)C)C(=O)c2c(C)nc(C)n2O"}, {"compound_id": 3456668, "pref_name": "1,1,1-TRIFLUORO-3-(PERFLUOROPHENYLTHIO)PROPAN-2-ONE", "inchikey": "GCJMZDJSBMBZRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H2F8OS/c10-3-4(11)6(13)8(7(14)5(3)12)19-1-2(18)9(15,16)17/h1H2", "smiles": "Fc1c(F)c(F)c(SCC(=O)C(F)(F)F)c(F)c1F"}, {"compound_id": 3259402, "pref_name": "2-(2-THIOPHENECARBOXY)BENZOIC ACID", "inchikey": "JCUTZUSPPNNLDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4S/c13-11(14)8-4-1-2-5-9(8)16-12(15)10-6-3-7-17-10/h1-7H,(H,13,14)", "smiles": "OC(=O)c1ccccc1OC(=O)c2sccc2"}, {"compound_id": 3441316, "pref_name": "N-(4-CHLOROPHENYL)-2-OXOCYCLODODECYLSULFONAMIDE", "inchikey": "ZXFUKUADXLDZPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClNO3S/c19-15-11-13-16(14-12-15)20-24(22,23)18-10-8-6-4-2-1-3-5-7-9-17(18)21/h11-14,18,20H,1-10H2", "smiles": "Clc1ccc(NS(=O)(=O)C2CCCCCCCCCCC2=O)cc1"}, {"compound_id": 3459858, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N-ETHYL-N-(2-HYDROXYETHYL)-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "LAHSSXPAYLYPNO-ZOGIJGBBSA-N", "inchi": "InChI=1S/C24H40N2O3/c1-5-26(14-15-27)22(29)19-8-7-17-16-6-9-20-24(3,13-11-21(28)25(20)4)18(16)10-12-23(17,19)2/h16-20,27H,5-15H2,1-4H3/t16-,17-,18-,19+,20+,23-,24+/m0/s1", "smiles": "CCN(CCO)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3243735, "pref_name": "3,4-DIHYDRO-5-METHYL-2H-PYRROLE", "inchikey": "CTSZPNIMMLSKDV-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9N/c1-5-3-2-4-6-5/h2-4H2,1H3", "smiles": "N1=C(C)CCC1"}, {"compound_id": 3197349, "pref_name": "OPC-13217", "inchikey": "KFXNZXLUGHLDBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N5O3/c26-16-7-5-15(6-8-16)25-19(22-23-24-25)3-1-2-12-28-17-9-10-18-14(13-17)4-11-20(27)21-18/h9-10,13,15-16,26H,1-8,11-12H2,(H,21,27)", "smiles": "C(CCOc1ccc2c(CCC(=O)N2)c1)Cc1nnnn1C1CCC(CC1)O"}, {"compound_id": 3434828, "pref_name": "N'-(2,6-DIFLUOROBENZOYL)-N-(PIPERIDINYLTHIO)-N-(4-(TRIFLUOROMETHOXY)PHENYL)UREA", "inchikey": "AWBGTSLZSLDJQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F5N3O3S/c21-15-5-4-6-16(22)17(15)18(29)26-19(30)28(32-27-11-2-1-3-12-27)13-7-9-14(10-8-13)31-20(23,24)25/h4-10H,1-3,11-12H2,(H,26,29,30)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(SN2CCCCC2)c3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3208204, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(17-METHOXY-5,7-DIOXA-13-AZONIAPENTACYCLO[11.8.0.02,10.04,8.015,20]HENICOSA-1(13),2,4(8),9,14,16,18,20-OCTAEN-16-YL)OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "XGXIXPBJUUVSMI-VAZBFKODSA-O", "inchi": "InChI=1S/C25H23NO10/c1-32-16-3-2-11-6-15-13-8-18-17(33-10-34-18)7-12(13)4-5-26(15)9-14(11)22(16)35-25-21(29)19(27)20(28)23(36-25)24(30)31/h2-3,6-9,19-21,23,25,27-29H,4-5,10H2,1H3/p+1/t19-,20-,21+,23-,25?/m0/s1", "smiles": "COc1ccc2cc3c4cc5c(cc4CC[n+]3cc2c1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OCO5"}, {"compound_id": 3429357, "pref_name": "2-(4-((4-CARBOXY-4'-CHLOROBIPHENYL-2-YL)METHOXY)PHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "PSSGURHHKDYGHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H29ClN2O5/c35-26-12-6-21(7-13-26)29-16-10-23(33(38)39)18-25(29)20-42-28-14-8-22(9-15-28)32-36-30-19-24(34(40)41)11-17-31(30)37(32)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,38,39)(H,40,41)", "smiles": "OC(=O)c1ccc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3248919, "pref_name": "(2-METHYLPHENYL)BORONIC ACID", "inchikey": "NSJVYHOPHZMZPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9BO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5,9-10H,1H3", "smiles": "Cc1ccccc1B(O)O"}, {"compound_id": 3260663, "pref_name": "DIISOOCTYL 1,4,5,6,7,7-HEXACHLOROBICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE", "inchikey": "PPPFEHOBEANLBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36Cl6O4/c1-15(2)11-7-5-9-13-34-21(32)17-18(22(33)35-14-10-6-8-12-16(3)4)24(29)20(27)19(26)23(17,28)25(24,30)31/h15-18H,5-14H2,1-4H3", "smiles": "CC(C)CCCCCOC(=O)C1C(C(=O)OCCCCCC(C)C)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl"}, {"compound_id": 3235152, "pref_name": "1,2,3,4-TETRAHYDRO-2,3-DIOXOQUINOXALINE-6-CARBOXYLIC ACID", "inchikey": "YGJDUUUPLPMKSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O4/c12-7-8(13)11-6-3-4(9(14)15)1-2-5(6)10-7/h1-3H,(H,10,12)(H,11,13)(H,14,15)", "smiles": "OC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1"}, {"compound_id": 3207802, "pref_name": "ACETAMIDE, N-[2-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-2-METHOXY-5-METHYLPHENYL]AZO]-5-(DIETHYLAMINO)PHENYL]-", "inchikey": "JGDSMFUIOOPEIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27Cl2N7O4/c1-6-34(7-2)17-8-9-21(23(13-17)29-16(4)36)30-32-24-10-15(3)22(14-25(24)39-5)31-33-26-19(27)11-18(35(37)38)12-20(26)28/h8-14H,6-7H2,1-5H3,(H,29,36)/b32-30+,33-31+", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1cc(C)c(cc1OC)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3454258, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-2-FLUOROBENZOHYDRAZIDE", "inchikey": "KPBKAGVIPGPRAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19FN2O2/c1-18(2,3)21(17(23)14-11-7-8-12-15(14)19)20-16(22)13-9-5-4-6-10-13/h4-12H,1-3H3,(H,20,22)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c2ccccc2F"}, {"compound_id": 3213767, "pref_name": "ETHANAMINE, 2-[2-[(2-CHLOROETHYL)SULFONYL]ETHOXY]-, HYDROCHLORIDE", "inchikey": "PCHBPTWCDKWOOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14ClNO3S/c7-1-5-12(9,10)6-4-11-3-2-8/h1-6,8H2", "smiles": "Cl.NCCOCCS(=O)(=O)CCCl"}, {"compound_id": 3199439, "pref_name": "CLONIXERIL(USAN)", "inchikey": "SWYJYGCPTGKBDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN2O4/c1-10-13(17)5-2-6-14(10)19-15-12(4-3-7-18-15)16(22)23-9-11(21)8-20/h2-7,11,20-21H,8-9H2,1H3,(H,18,19)", "smiles": "Cc1c(Cl)cccc1Nc2ncccc2C(=O)OCC(O)CO"}, {"compound_id": 3235581, "pref_name": "DISULFIDE, 3,4-DIMETHYLPHENYL 3,5-DIMETHYLPHENYL", "inchikey": "GYARJWYKQJZMPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-7-12(2)9-16(8-11)18-17-15-6-5-13(3)14(4)10-15/h5-10H,1-4H3", "smiles": "Cc1cc(SSc2cc(C)c(C)cc2)cc(C)c1"}, {"compound_id": 3223606, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(1,3,3-TRIMETHYL-2-OXO-7-BICYCLO[2.2.1]HEPTANYL)OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "HQALKTAKXYTNKL-BTARYMNBSA-N", "inchi": "InChI=1S/C16H24O8/c1-15(2)6-4-5-16(3,14(15)22)11(6)24-13-9(19)7(17)8(18)10(23-13)12(20)21/h6-11,13,17-19H,4-5H2,1-3H3,(H,20,21)/t6?,7-,8-,9+,10-,11?,13?,16?/m0/s1", "smiles": "CC1(C)C2CCC(C)(C2OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C1=O"}, {"compound_id": 3429441, "pref_name": "N4-(4-PYRIDINYL)-N1,N1-DIETHYL-1,4-PENTANEDIAMINE ", "inchikey": "YWDMGEVSTYEXRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25N3/c1-4-17(5-2)12-6-7-13(3)16-14-8-10-15-11-9-14/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)", "smiles": "CCN(CC)CCCC(C)Nc1ccncc1"}, {"compound_id": 3435293, "pref_name": "3-(3-(P-TOLYLDISULFANYL)-1H-1,2,4-TRIAZOL-5-YL)PYRIDINE", "inchikey": "JYFIOEBDCHAPRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4S2/c1-10-4-6-12(7-5-10)19-20-14-16-13(17-18-14)11-3-2-8-15-9-11/h2-9H,1H3,(H,16,17,18)", "smiles": "Cc1ccc(SSc2n[nH]c(n2)c3cccnc3)cc1"}, {"compound_id": 3238231, "pref_name": "P-(1-NAPHTHYLAZO)PHENOL", "inchikey": "PBUOCZDBWLIYDD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12N2O/c19-14-10-8-13(9-11-14)17-18-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,19H", "smiles": "OC1=CC=C(N=NC2=CC=CC=3C=CC=CC23)C=C1"}, {"compound_id": 3244758, "pref_name": "5-AMINO-2-HYDROXYBENZENESULPHONIC ACID", "inchikey": "SILINKWDNDDXTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO4S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,8H,7H2,(H,9,10,11)", "smiles": "Nc1ccc(O)c(c1)S(=O)(=O)O"}, {"compound_id": 3205834, "pref_name": "1-NAPHTHALENOL, 4-METHOXY-", "inchikey": "BOTGCZBEERTTDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7,12H,1H3", "smiles": "COc1c2ccccc2c(O)cc1"}, {"compound_id": 3226487, "pref_name": "2-[1-METHYL-1-(4-METHYL-3-CYCLOHEXEN-1-YL)ETHOXY]ETHANOL", "inchikey": "QKELXXNYILOTAV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-10-4-6-11(7-5-10)12(2,3)14-9-8-13/h4,11,13H,5-9H2,1-3H3", "smiles": "OCCOC(C)(C)C1CC=C(C)CC1"}, {"compound_id": 3451815, "pref_name": "(E)-3,5,7,16-TETRAMETHYLHEPTADEC-2-EN-1-OL", "inchikey": "LNOKKIKRTPFTLJ-XSFVSMFZSA-N", "inchi": "InChI=1S/C21H42O/c1-18(2)12-10-8-6-7-9-11-13-19(3)16-21(5)17-20(4)14-15-22/h14,18-19,21-22H,6-13,15-17H2,1-5H3/b20-14+", "smiles": "CC(C)CCCCCCCCC(C)CC(C)C\\C(=C\\CO)\\C"}, {"compound_id": 3458965, "pref_name": "7-CHLORO-2-(4-CHLORO-PHENYLAMINO)-4-IMINO-4H-9-THIA-1,4A-DIAZA-FLUORENE-3-CARBONITRILE", "inchikey": "YTUNJXMCCJDNGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9Cl2N5S/c18-9-1-4-11(5-2-9)22-16-12(8-20)15(21)24-13-6-3-10(19)7-14(13)25-17(24)23-16/h1-7,21-22H", "smiles": "Clc1ccc(NC2=C(C#N)C(=N)N3C(=N2)Sc4cc(Cl)ccc34)cc1"}, {"compound_id": 3210351, "pref_name": "4-FLUOROTOLUIDINE", "inchikey": "KMHLGVTVACLEJE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8FN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3", "smiles": "FC1=CC=C(N)C(=C1)C"}, {"compound_id": 3194808, "pref_name": "SUCROSE MONOOLEATE", "inchikey": "PADFJAZLOZIRQH-KTKRTIGZSA-N", "inchi": "InChI=1S/C30H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)39-19-22-25(35)28(38)30(20-32,41-22)42-29-27(37)26(36)24(34)21(18-31)40-29/h9-10,21-22,24-29,31-32,34-38H,2-8,11-20H2,1H3/b10-9-/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3438105, "pref_name": "N'-(3-(METHYLTHIO)BENZYLIDENE)STEAROHYDRAZIDE", "inchikey": "ANCHGYJDUXNGHS-SLEBQGDGSA-N", "inchi": "InChI=1S/C26H44N2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(29)28-27-23-24-19-18-20-25(22-24)30-2/h18-20,22-23H,3-17,21H2,1-2H3,(H,28,29)/b27-23+", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N\\N=C\\c1cccc(SC)c1"}, {"compound_id": 3254872, "pref_name": "2-HYDROXY-2-METHYLBUTYRIC ACID", "inchikey": "MBIQENSCDNJOIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)", "smiles": "CCC(C)(C(=O)O)O"}, {"compound_id": 3197342, "pref_name": "N,N'-(4-HYDROXY-1,3-PHENYLENE)BIS(4-(DODECYLOXY)BENZENESULPHONAMIDE)", "inchikey": "CSQXGPMRNVVHDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H64N2O7S2/c1-3-5-7-9-11-13-15-17-19-21-33-50-37-24-28-39(29-25-37)52(46,47)43-36-23-32-42(45)41(35-36)44-53(48,49)40-30-26-38(27-31-40)51-34-22-20-18-16-14-12-10-8-6-4-2/h23-32,35,43-45H,3-22,33-34H2,1-2H3", "smiles": "CCCCCCCCCCCCOc1ccc(cc1)S(=O)(=O)Nc1cc(NS(=O)(=O)c2ccc(OCCCCCCCCCCCC)cc2)c(O)cc1"}, {"compound_id": 3196447, "pref_name": "ACETAMIDE, N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-5-[(2-CYANOETHYL)(2-HYDROXYETHYL)AMINO]-4-METHOXYPHENYL]-", "inchikey": "WECQKZZOBBSHPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN7O7/c1-12(30)23-15-10-17(26(6-7-29)5-3-4-22)19(35-2)11-16(15)24-25-20-14(21)8-13(27(31)32)9-18(20)28(33)34/h8-11,29H,3,5-7H2,1-2H3,(H,23,30)/b25-24+", "smiles": "COc1c(cc(NC(=O)C)c(c1)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-])N(CCO)CCC#N"}, {"compound_id": 3261462, "pref_name": "GYMNODIMINE A", "inchikey": "DVXZVCNEGRKLMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3", "smiles": "CC1CC2CCC(O)C(C)=CC3C(C)=C(CCC33CCCN=C3CCC=C(C)C1O2)C1OC(=O)C(C)=C1"}, {"compound_id": 3450947, "pref_name": "1-(3-(TRIFLUOROMETHYL)PHENOXY)BUTAN-2-YL 3-PHENYLPROPYLCARBAMATE", "inchikey": "CCNDEPSAKXOPFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24F3NO3/c1-2-18(15-27-19-12-6-11-17(14-19)21(22,23)24)28-20(26)25-13-7-10-16-8-4-3-5-9-16/h3-6,8-9,11-12,14,18H,2,7,10,13,15H2,1H3,(H,25,26)", "smiles": "CCC(COc1cccc(c1)C(F)(F)F)OC(=O)NCCCc2ccccc2"}, {"compound_id": 3236311, "pref_name": "6-[(5,10-DIHYDRO-5,10-DIOXOANTHRA[2,3-D]OXAZOL-2-YL)AMINO]NAPHTH[2,3-C]ACRIDINE-5,8,14(13H)-TRIONE", "inchikey": "WGQGTWQOPSSRGX-UHFFFAOYSA-N", "inchi": "InChI=1/C36H17N3O6/c40-31-16-7-1-2-8-17(16)32(41)22-15-27-25(13-21(22)31)38-36(45-27)39-26-14-23-30(37-24-12-6-5-11-20(24)33(23)42)29-28(26)34(43)18-9-3-4-10-19(18)35(29)44/h1-15H,(H,37,42)(H,38,39)", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=CC=4OC(=NC4C=C13)NC=5C=C6C(=O)C=7C=CC=CC7NC6=C8C(=O)C=9C=CC=CC9C(=O)C58"}, {"compound_id": 3215108, "pref_name": "DISODIUM 5-[[4-[(5-SULPHONATO-1-NAPHTHYL)AZO]-1-NAPHTHYL]AZO]-8-(P-TOLYLAMINO)NAPHTHALENE-1-SULPHONATE", "inchikey": "IQBGPEXPWQFLMJ-UHFFFAOYSA-L", "inchi": "InChI=1/C37H27N5O6S2.2Na/c1-23-15-17-24(18-16-23)38-34-22-21-33(29-11-6-14-36(37(29)34)50(46,47)48)42-41-32-20-19-31(25-7-2-3-8-26(25)32)40-39-30-12-4-10-28-27(30)9-5-13-35(28)49(43,44)45;;/h2-22,38H,1H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C2C(N=NC3=CC=C(N=NC=4C=CC(NC5=CC=C(C=C5)C)=C6C4C=CC=C6S(=O)(=O)[O-])C=7C=CC=CC37)=CC=CC21"}, {"compound_id": 3453322, "pref_name": "N-(3,5-DICHLOROPHENYL)-N-METHYLCYANAMIDE", "inchikey": "HGQNHIBPJBUFJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2N2/c1-12(5-11)8-3-6(9)2-7(10)4-8/h2-4H,1H3", "smiles": "CN(C#N)c1cc(Cl)cc(Cl)c1"}, {"compound_id": 3435460, "pref_name": "METHYL 2-(6-(1,3-DIOXOISOINDOLIN-2-YL)-7-FLUORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)ACETATE", "inchikey": "GYURGVQULBTXJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13FN2O6/c1-27-17(24)8-21-14-7-13(12(20)6-15(14)28-9-16(21)23)22-18(25)10-4-2-3-5-11(10)19(22)26/h2-7H,8-9H2,1H3", "smiles": "COC(=O)CN1C(=O)COc2cc(F)c(cc12)N3C(=O)c4ccccc4C3=O"}, {"compound_id": 3220878, "pref_name": "(4,5-DIBROMO-1H-PYRROL-2-YL)(PHENYL)METHANONE", "inchikey": "ZTJSJDHXCJVYCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7Br2NO/c12-8-6-9(14-11(8)13)10(15)7-4-2-1-3-5-7/h1-6,14H", "smiles": "Brc1cc([nH]c1Br)C(=O)c1ccccc1"}, {"compound_id": 3449787, "pref_name": "PROPIONALDEHYDE O-2-(4-PHENOXYPHENOXY)ETHYL OXIME", "inchikey": "DLIIIERHFVFJBS-LDADJPATSA-N", "inchi": "InChI=1S/C17H19NO3/c1-2-12-18-20-14-13-19-15-8-10-17(11-9-15)21-16-6-4-3-5-7-16/h3-12H,2,13-14H2,1H3/b18-12+", "smiles": "CC\\C=N\\OCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3439264, "pref_name": "2-[5-(2-THIENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1,3-BENZOTHIAZOLE-6-SULFONAMIDE", "inchikey": "PRSPDZHHXYTDFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F3N4O2S3/c16-15(17,18)13-7-10(11-2-1-5-25-11)22(21-13)14-20-9-4-3-8(27(19,23)24)6-12(9)26-14/h1-7H,(H2,19,23,24)", "smiles": "NS(=O)(=O)c1ccc2nc(sc2c1)n3nc(cc3c4cccs4)C(F)(F)F"}, {"compound_id": 3226151, "pref_name": "BENZOIC ACID, 2-PHENYLHYDRAZIDE", "inchikey": "CKLPECFHCLIYKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c16-13(11-7-3-1-4-8-11)15-14-12-9-5-2-6-10-12/h1-10,14H,(H,15,16)", "smiles": "O=C(NNc1ccccc1)c1ccccc1"}, {"compound_id": 3238500, "pref_name": "4-ACETYLPHENYL ACETATE", "inchikey": "SMIOEQSLJNNKQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-6H,1-2H3", "smiles": "CC(=O)Oc1ccc(cc1)C(=O)C"}, {"compound_id": 3195866, "pref_name": "1H-PURINE-6-CARBOXYLIC ACID", "inchikey": "CIEQXUBLKKQRIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N4O2/c11-6(12)4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,11,12)(H,7,8,9,10)", "smiles": "OC(=O)c1ncnc2c1[nH]cn2"}, {"compound_id": 3444478, "pref_name": "4-(3-OXO-3-((5-(N-PHENYLSULFAMOYL)NAPHTHALEN-1-YL)(TRIFLUOROMETHYL)AMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "QAFRMNGDISSWLY-BMRADRMJSA-N", "inchi": "InChI=1S/C30H23F3N2O7S/c1-19(36)41-26-16-14-21(18-27(26)42-20(2)37)15-17-29(38)35(30(31,32)33)25-12-6-11-24-23(25)10-7-13-28(24)43(39,40)34-22-8-4-3-5-9-22/h3-18,34H,1-2H3/b17-15+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)N(c2cccc3c(cccc23)S(=O)(=O)Nc4ccccc4)C(F)(F)F)cc1OC(=O)C"}, {"compound_id": 3458962, "pref_name": "4-[3-(4-CHLORO-PHENYL)-2-(4-CHLORO-PHENYLIMINO)-4-OXOTHIAZOLIDIN-5-YLIDENEMETHYL]-BENZOIC ACID", "inchikey": "MLMMMKRMMFFWIQ-VOYPSTMSSA-N", "inchi": "InChI=1S/C23H14Cl2N2O3S/c24-16-5-9-18(10-6-16)26-23-27(19-11-7-17(25)8-12-19)21(28)20(31-23)13-14-1-3-15(4-2-14)22(29)30/h1-13H,(H,29,30)/b20-13+,26-23-", "smiles": "OC(=O)c1ccc(\\C=C/2\\S\\C(=N/c3ccc(Cl)cc3)\\N(C2=O)c4ccc(Cl)cc4)cc1"}, {"compound_id": 3448144, "pref_name": "3-ALLYL-6-BROMO-2-ETHOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "SQIDRFRIYRTBDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15BrNO2PS/c1-3-7-14-9-10-8-11(13)5-6-12(10)16-17(14,18)15-4-2/h3,5-6,8H,1,4,7,9H2,2H3", "smiles": "CCOP1(=S)Oc2ccc(Br)cc2CN1CC=C"}, {"compound_id": 3208346, "pref_name": "TP_9761", "inchikey": "DMODBRJNWBHQGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-7-6-9(12(3,4)5)11(14)10(13)8(7)2/h6,13-14H,1-5H3", "smiles": "Cc1cc(c(O)c(O)c1C)C(C)(C)C"}, {"compound_id": 3237787, "pref_name": "VINYL DECANOATE", "inchikey": "CMDXMIHZUJPRHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h4H,2-3,5-11H2,1H3", "smiles": "CCCCCCCCCC(=O)OC=C"}, {"compound_id": 3454631, "pref_name": "4-BROMO-N-(2-ETHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "YEVXWGNREBBBQU-FBMGVBCBSA-N", "inchi": "InChI=1S/C16H14BrN3S/c1-2-20-15(12-6-4-3-5-7-12)19-16(21-20)18-14-10-8-13(17)9-11-14/h3-11H,2H2,1H3/b18-16+", "smiles": "CCN1S\\C(=N\\c2ccc(Br)cc2)\\N=C1c3ccccc3"}, {"compound_id": 3219029, "pref_name": "2-CHLORO-1-IODO-4-NITROBENZENE", "inchikey": "FQXFHRSYMORXKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClINO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H", "smiles": "[O-][N+](=O)c1cc(Cl)c(I)cc1"}, {"compound_id": 3436823, "pref_name": "5-HYDROXY-2-(4-HYDROXYPHENYL)-7-ISOPROPOXY-8-METHOXY-4H-CHROMEN-4-ONE", "inchikey": "OBNGERGWZDHLKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O6/c1-10(2)24-16-9-14(22)17-13(21)8-15(25-19(17)18(16)23-3)11-4-6-12(20)7-5-11/h4-10,20,22H,1-3H3", "smiles": "COc1c(OC(C)C)cc(O)c2C(=O)C=C(Oc12)c3ccc(O)cc3"}, {"compound_id": 3261500, "pref_name": "7-METHOXY-3,7-DIMETHYLOCTANAL", "inchikey": "IDWULKZGRNHZNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3", "smiles": "COC(C)(C)CCCC(C)CC=O"}, {"compound_id": 3254419, "pref_name": "BENZENEPROPANAMIDE, N-(2-METHOXYPHENYL)-3-NITRO-.BETA.-OXO-", "inchikey": "GXVZEBWLFFMKMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O5/c1-23-15-8-3-2-7-13(15)17-16(20)10-14(19)11-5-4-6-12(9-11)18(21)22/h2-9H,10H2,1H3,(H,17,20)", "smiles": "COc1c(NC(=O)CC(=O)c2cccc(c2)[N+](=O)[O-])cccc1"}, {"compound_id": 3246599, "pref_name": "N-BUTYLSALICYLAMIDE", "inchikey": "JQBUMIBAURQBNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-2-3-8-12-11(14)9-6-4-5-7-10(9)13/h4-7,13H,2-3,8H2,1H3,(H,12,14)", "smiles": "CCCCNC(=O)c1ccccc1O"}, {"compound_id": 3436198, "pref_name": "6-(MORPHOLINOMETHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "OAPVTNPGTQXRKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O5/c23-18-12-20(15-2-4-16(5-3-15)22(24)25)27-19-6-1-14(11-17(18)19)13-21-7-9-26-10-8-21/h1-6,11-12H,7-10,13H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3cc(CN4CCOCC4)ccc3O2"}, {"compound_id": 3231566, "pref_name": "S-STEAROYLCOENZYME A", "inchikey": "FBSWPSVCYDEDDR-UHFFFAOYSA-N", "inchi": "InChI=1/C33H58N6O12P2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(41)54-21-19-35-26(40)18-20-48-53(46,47)49-22-25-30(51-52(43,44)45)29(42)33(50-25)39-24-38-28-31(34)36-23-37-32(28)39/h23-25,29-30,33,42H,2-22H2,1H3,(H,35,40)(H,46,47)(H2,34,36,37)(H2,43,44,45)", "smiles": "O=C(SCCNC(=O)CCOP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3219547, "pref_name": "BROMO(DIPHENYL)METHANE", "inchikey": "OQROAIRCEOBYJA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11Br/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H", "smiles": "BrC(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3261643, "pref_name": "TRIPHENYL PHOSPHITE", "inchikey": "HVLLSGMXQDNUAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15O3P/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H", "smiles": "O(P(Oc1ccccc1)Oc1ccccc1)c1ccccc1"}, {"compound_id": 3435286, "pref_name": "4-(3-(P-TOLYLDISULFANYL)-1H-1,2,4-TRIAZOL-5-YL)PYRIDINE", "inchikey": "TULFUMHEUOKEPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4S2/c1-10-2-4-12(5-3-10)19-20-14-16-13(17-18-14)11-6-8-15-9-7-11/h2-9H,1H3,(H,16,17,18)", "smiles": "Cc1ccc(SSc2n[nH]c(n2)c3ccncc3)cc1"}, {"compound_id": 3458597, "pref_name": "2-(2-OXO-2-PHENYLETHYLTHIO)-3-PHENETHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "SPWUGFMHCMDBQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2O2S/c27-22(19-11-5-2-6-12-19)17-29-24-25-21-14-8-7-13-20(21)23(28)26(24)16-15-18-9-3-1-4-10-18/h1-14H,15-17H2", "smiles": "O=C(CSC1=Nc2ccccc2C(=O)N1CCc3ccccc3)c4ccccc4"}, {"compound_id": 3201685, "pref_name": "BENZOIC ACID, 2-(ACETYLAMINO)-4-NITRO-", "inchikey": "OAYHLMVCNPUEPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O5/c1-5(12)10-8-4-6(11(15)16)2-3-7(8)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)", "smiles": "CC(=O)Nc1c(ccc(c1)[N+](=O)[O-])C(=O)O"}, {"compound_id": 3193738, "pref_name": "AMMONIUM (N-HYDROXYNAPHTHYLAMINO)OXOAMIDE", "inchikey": "IAFPDMZRLPCYAB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8N2O2/c13-11-12(14)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,14H", "smiles": "O=NN(O)C1=CC=CC=2C=CC=CC21"}, {"compound_id": 3226408, "pref_name": "2,4-DIMETHYLANILINE", "inchikey": "CZZZABOKJQXEBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3", "smiles": "Cc1ccc(N)c(C)c1"}, {"compound_id": 3219016, "pref_name": "1-TETRADECANOYLBENZOTRIAZOLE", "inchikey": "RXIKLNSAYMEITB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31N3O/c1-2-3-4-5-6-7-8-9-10-11-12-17-20(24)23-19-16-14-13-15-18(19)21-22-23/h13-16H,2-12,17H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)n1nnc2ccccc12"}, {"compound_id": 3455905, "pref_name": "(-)-(S)-ETHYL 4-(2-BENZYLHEXYLOXY)BENZOATE ", "inchikey": "MOWUBBASQFHKFV-IBGZPJMESA-N", "inchi": "InChI=1S/C22H28O3/c1-3-5-9-19(16-18-10-7-6-8-11-18)17-25-21-14-12-20(13-15-21)22(23)24-4-2/h6-8,10-15,19H,3-5,9,16-17H2,1-2H3/t19-/m0/s1", "smiles": "CCCC[C@H](COc1ccc(cc1)C(=O)OCC)Cc2ccccc2"}, {"compound_id": 3429381, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "ULLVSSJGXRAQQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11F2NO/c16-11-7-4-8-12(17)14(11)15-18-13(9-19-15)10-5-2-1-3-6-10/h1-8,13H,9H2", "smiles": "Fc1cccc(F)c1C2=NC(CO2)c3ccccc3"}, {"compound_id": 3225931, "pref_name": "2-BROMOPYRIDINE 1-OXIDE HYDROCHLORIDE", "inchikey": "FRYPQGMFDZBQEW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H4BrNO.ClH/c6-5-3-1-2-4-7(5)8;/h1-4H;1H", "smiles": "Cl.[O-][N+]=1C=CC=CC1Br"}, {"compound_id": 3204996, "pref_name": "SULOTROBAN", "inchikey": "XTNWJMVJVSGKLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO5S/c18-16(19)12-22-14-8-6-13(7-9-14)10-11-17-23(20,21)15-4-2-1-3-5-15/h1-9,17H,10-12H2,(H,18,19)", "smiles": "OC(=O)COc1ccc(CCN[S](=O)(=O)c2ccccc2)cc1"}, {"compound_id": 3459944, "pref_name": "N-(4-(N-((3-(4-NITROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "RKFOFEBQJZUONZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N5O6S/c1-15(29)25-16-6-12-19(13-7-16)35(33,34)24-14-22-26-21-5-3-2-4-20(21)23(30)27(22)17-8-10-18(11-9-17)28(31)32/h2-13,24H,14H2,1H3,(H,25,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3203923, "pref_name": "OCTYL HEPTANOATE", "inchikey": "XAZROQGRFWCMBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-3-5-7-9-10-12-14-17-15(16)13-11-8-6-4-2/h3-14H2,1-2H3", "smiles": "CCCCCCCCOC(=O)CCCCCC"}, {"compound_id": 3199555, "pref_name": "CINNAMOYLHYDROXAMIC ACID", "inchikey": "UVDDFTZLVFIQFL-VOTSOKGWSA-N", "inchi": "InChI=1S/C9H9NO2/c11-9(10-12)7-6-8-4-2-1-3-5-8/h1-7,12H,(H,10,11)/b7-6+", "smiles": "ONC(=O)C=Cc1ccccc1"}, {"compound_id": 3433348, "pref_name": "8-CL-2-ET-D-DIBOA", "inchikey": "RNCNJTOEZJHMGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNO3/c1-2-8-10(13)12(14)7-5-3-4-6(11)9(7)15-8/h3-5,8,14H,2H2,1H3", "smiles": "CCC1Oc2c(Cl)cccc2N(O)C1=O"}, {"compound_id": 3225794, "pref_name": "N-(2-AMINOETHYL)-N-[2-(4-VINYLPHENYL)ETHYL]ETHYLENEDIAMINE", "inchikey": "PKFGXDLEBNPVAF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H23N3/c1-2-13-3-5-14(6-4-13)7-10-17(11-8-15)12-9-16/h2-6H,1,7-12,15-16H2", "smiles": "C=CC1=CC=C(C=C1)CCN(CCN)CCN"}, {"compound_id": 3260701, "pref_name": "6-CHLORO-9-[[3-[(2-CHLOROETHYL)AMINO]PROPYL]AMINO]-2-METHOXYACRIDINE DIHYDROCHLORIDE", "inchikey": "LMEMIKWTNPWYMI-UHFFFAOYSA-N", "inchi": "InChI=1/C19H21Cl2N3O.2ClH/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17;;/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24);2*1H", "smiles": "Cl.Cl.ClC=1C=CC=2C(=NC=3C=CC(OC)=CC3C2NCCCNCCCl)C1"}, {"compound_id": 3222114, "pref_name": "POTASSIUM 5-(3-ETHYLBENZOTHIAZOL-2(3H)-YLIDENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-ETHANESULPHONATE", "inchikey": "FONYXZUOCMKKGX-UHFFFAOYSA-M", "inchi": "InChI=1/C14H14N2O4S4.K/c1-2-15-9-5-3-4-6-10(9)22-13(15)11-12(17)16(14(21)23-11)7-8-24(18,19)20;/h3-6H,2,7-8H2,1H3,(H,18,19,20);/q;+1/p-1", "smiles": "[K+].[O-]S(=O)(=O)CCN1C(=O)C(SC1=S)=C3Sc2ccccc2N3CC"}, {"compound_id": 3253582, "pref_name": "4-NITROQUINOLINE-1-OXIDE", "inchikey": "YHQDZJICGQWFHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H", "smiles": "[O-][N+](=O)c1cc[n+]([O-])c2ccccc12"}, {"compound_id": 3247935, "pref_name": "5-(ACETAMIDO)-4-HYDROXY-3-[[4-[[[3-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]CARBONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, SODIUM SALT", "inchikey": "NXFNKSKQSYUBHW-NVQSTNCTSA-N", "inchi": "InChI=1S/C27H24N4O15S4/c1-15(32)28-22-14-21(48(37,38)39)11-17-12-23(49(40,41)42)25(26(33)24(17)22)31-30-18-7-5-16(6-8-18)27(34)29-19-3-2-4-20(13-19)47(35,36)10-9-46-50(43,44)45/h2-8,11-14,25H,9-10H2,1H3,(H,28,32)(H,29,34)(H,37,38,39)(H,40,41,42)(H,43,44,45)/b31-30+", "smiles": "[Na+].[Na+].[Na+].CC(=O)Nc1cc(cc2C=C(C(=N/Nc3ccc(cc3)C(=O)Nc4cccc(c4)[S](=O)(=O)CCO[S]([O-])(=O)=O)C(=O)c12)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3224041, "pref_name": "2-[2,4-BIS(TERT-PENTYL)PHENOXY]-N-(3,5-DICHLORO-2-HYDROXY-P-TOLYL)BUTYRAMIDE", "inchikey": "GRPPLTVZUQVNQK-UHFFFAOYSA-N", "inchi": "InChI=1/C27H37Cl2NO3/c1-9-21(25(32)30-20-15-19(28)16(4)23(29)24(20)31)33-22-13-12-17(26(5,6)10-2)14-18(22)27(7,8)11-3/h12-15,21,31H,9-11H2,1-8H3,(H,30,32)", "smiles": "O=C(NC1=CC(Cl)=C(C(Cl)=C1O)C)C(OC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC)CC"}, {"compound_id": 3194976, "pref_name": "BUTYRIC ACID, MONOESTER WITH PROPANE-1,2-DIOL", "inchikey": "QXXGFEMAULVMST-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O3/c1-3-4-7(9)10-5-6(2)8/h6,8H,3-5H2,1-2H3", "smiles": "O=C(OCC(O)C)CCC"}, {"compound_id": 3198658, "pref_name": "ACETAMIDE, N-(5-AMINO-2-METHYLPHENYL)-", "inchikey": "UAZGSMMESOKKQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O/c1-6-3-4-8(10)5-9(6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)", "smiles": "CC(=O)Nc1c(C)ccc(N)c1"}, {"compound_id": 3248404, "pref_name": "ALUMINIUM HYDROXIDE SILICATE SULPHATE", "inchikey": "GSKJNCSNEQTWBY-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.H2O4S.H4O4Si.H2O/c;2*1-5(2,3)4;/h;(H2,1,2,3,4);1-4H;1H2/p-3", "smiles": "[OH-].[Al].O[Si](O)(O)O.[O-]S([O-])(=O)=O"}, {"compound_id": 3201120, "pref_name": "BUTANOIC ACID, 2-METHYLENE-, 3-METHYLBUTYL ESTER", "inchikey": "GEXMFPBAIYGVEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8H,4-7H2,1-3H3", "smiles": "CCC(=C)C(=O)OCCC(C)C"}, {"compound_id": 3217890, "pref_name": "DIPROPETRYN", "inchikey": "NPWMZOGDXOFZIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)", "smiles": "CCSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1"}, {"compound_id": 3215763, "pref_name": "[(NITROIMINO)BIS[METHYLENE(NITROIMINO)]]DIMETHYL DINITRATE", "inchikey": "BHPZBCWRQHQTKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8N8O12/c13-8(14)5(1-6(9(15)16)3-23-11(19)20)2-7(10(17)18)4-24-12(21)22/h1-4H2", "smiles": "O=[N+]([O-])OCN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])CO[N+](=O)[O-]"}, {"compound_id": 3240878, "pref_name": "BENZENEETHANOL, .ALPHA.,.ALPHA.-DIETHYL-", "inchikey": "VXSLZYONEMVQRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-3-12(13,4-2)10-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3", "smiles": "CCC(O)(CC)Cc1ccccc1"}, {"compound_id": 3437577, "pref_name": "5-((4-(DIMETHYLAMINO)PHENYLAMINO)((2,6-DIMETHYLHEPTAN-4-YL)(4-ISOPENTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "XQIOWANYOMVWLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H53N3O4/c1-24(2)11-12-27-13-15-28(16-14-27)23-39(31(21-25(3)4)22-26(5)6)33(32-34(40)42-36(7,8)43-35(32)41)37-29-17-19-30(20-18-29)38(9)10/h13-20,24-26,31,37H,11-12,21-23H2,1-10H3", "smiles": "CC(C)CCc1ccc(CN(C(CC(C)C)CC(C)C)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3)N(C)C)cc1"}, {"compound_id": 3249645, "pref_name": "BENZIMIDAZOLE, 2-METHYL-5-NITRO-", "inchikey": "RKRXTVLCZDPERO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)", "smiles": "Cc1nc2c([nH]1)cc(cc2)[N+](=O)[O-]"}, {"compound_id": 3456095, "pref_name": "(E)-2-(2-(2,4-DIISOPROPYLPHENOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "CZRFVNBKPXCGGU-DARPEHSRSA-N", "inchi": "InChI=1S/C22H28N2O3/c1-14(2)16-11-12-20(18(13-16)15(3)4)27-19-10-8-7-9-17(19)21(24-26-6)22(25)23-5/h7-15H,1-6H3,(H,23,25)/b24-21+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccc(cc2C(C)C)C(C)C"}, {"compound_id": 3244357, "pref_name": "(Z)-4,4-DIMETHYLPENT-2-ENE", "inchikey": "BIDIHFPLDRSAMB-WAYWQWQTSA-N", "inchi": "InChI=1/C7H14/c1-5-6-7(2,3)4/h5-6H,1-4H3", "smiles": "C(=CC(C)(C)C)C"}, {"compound_id": 3261432, "pref_name": "1-BROMO-2-METHOXYNAPHTHALENE", "inchikey": "XNIGURFWNPLWJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9BrO/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-7H,1H3", "smiles": "COc1ccc2ccccc2c1Br"}, {"compound_id": 3213887, "pref_name": "3-METHYL-2-BUTENOYL CHLORIDE", "inchikey": "BDUBTLFQHNYXPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO/c1-4(2)3-5(6)7/h3H,1-2H3", "smiles": "CC(=CC(=O)Cl)C"}, {"compound_id": 3428099, "pref_name": "4-METHOXY CHALCONE", "inchikey": "XUFXKBJMCRJATM-FMIVXFBMSA-N", "inchi": "InChI=1S/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-9+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccccc2)cc1"}, {"compound_id": 3213138, "pref_name": "1,3-DIAMINOPROPANE", "inchikey": "XFNJVJPLKCPIBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2", "smiles": "NCCCN"}, {"compound_id": 3460115, "pref_name": "3-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)-N-(NAPHTHALEN-1-YL)PROPANAMIDE", "inchikey": "CYQOVXXKQDXIAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O3/c1-12-18-16(21(23)24)11-20(12)10-9-17(22)19-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,11H,9-10H2,1H3,(H,19,22)", "smiles": "Cc1nc(cn1CCC(=O)Nc2cccc3ccccc23)[N+](=O)[O-]"}, {"compound_id": 3457853, "pref_name": "(E)-4-AMINO-N-(5-(3-(FURAN-2-YL)ACRYLAMIDO)-2-HYDROXYPHENYL)BUTANAMIDE HYDROCHLORIDE", "inchikey": "SISHPVOZDBAMHE-WVLIHFOGSA-N", "inchi": "InChI=1S/C17H19N3O4.ClH/c18-9-1-4-16(22)20-14-11-12(5-7-15(14)21)19-17(23)8-6-13-3-2-10-24-13;/h2-3,5-8,10-11,21H,1,4,9,18H2,(H,19,23)(H,20,22);1H/b8-6+;", "smiles": "Cl.NCCCC(=O)Nc1cc(NC(=O)\\C=C\\c2occc2)ccc1O"}, {"compound_id": 3452374, "pref_name": "2-(5-(5-(4-CHLOROPHENYL)FURAN-2-YL)-3-(3,4-DIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-4-(4-NITROPHENYL)THIAZOLE", "inchikey": "NBHIIUYZONDKLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H23ClN4O5S/c1-38-28-12-7-20(15-29(28)39-2)23-16-25(27-14-13-26(40-27)19-3-8-21(31)9-4-19)34(33-23)30-32-24(17-41-30)18-5-10-22(11-6-18)35(36)37/h3-15,17,25H,16H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2=NN(C(C2)c3oc(cc3)c4ccc(Cl)cc4)c5nc(cs5)c6ccc(cc6)[N+](=O)[O-]"}, {"compound_id": 3429087, "pref_name": "5,6-DIMETHOXY-2-(3-(MORPHOLINOMETHYL)PHENOXY)-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "AJHYPSJVJVSKDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO5/c1-25-19-11-16-12-21(22(24)18(16)13-20(19)26-2)28-17-5-3-4-15(10-17)14-23-6-8-27-9-7-23/h3-5,10-11,13,21H,6-9,12,14H2,1-2H3", "smiles": "COc1cc2CC(Oc3cccc(CN4CCOCC4)c3)C(=O)c2cc1OC"}, {"compound_id": 3260165, "pref_name": "(2,5-DIFLUOROPHENYL)ACETONITRILE", "inchikey": "UIMMFRUOZOWROM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F2N/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2", "smiles": "N#CCC1=CC(F)=CC=C1F"}, {"compound_id": 3247271, "pref_name": "(E)-2',4'-DIMETHOXYCINNAMIC ACID", "inchikey": "YIKHDPHTFYWYJV-GQCTYLIASA-N", "inchi": "InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+", "smiles": "COc1ccc(C=CC(O)=O)c(OC)c1"}, {"compound_id": 3237311, "pref_name": "ISOTHIURONIUM", "inchikey": "INDZTCRIYSRWOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24N2S/c1-2-3-4-5-6-7-8-9-10-11-15-12(13)14/h2H,1,3-11H2,(H3,13,14)", "smiles": "[I-].NC(=N)SCCCCCCCCCC=C.[H+]"}, {"compound_id": 3218037, "pref_name": "THIOQUINOX", "inchikey": "ILERPRJWJPJZDN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H", "smiles": "S=C1SC=2N=C3C=CC=CC3=NC2S1"}, {"compound_id": 3218721, "pref_name": "LIBECILLIDE", "inchikey": "TXKNSNYUJUCKMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N4O7S/c1-23(2)18(22(33)34)27-20(35-23)17(26-16(29)12-14-8-4-3-5-9-14)19(30)24-11-7-6-10-15(21(31)32)25-13-28/h3-5,8-9,13,15,17-18,20,27H,6-7,10-12H2,1-2H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)(H,33,34)", "smiles": "CC1(C)SC(NC1C(O)=O)C(NC(=O)Cc2ccccc2)C(=O)NCCCCC(NC=O)C(O)=O"}, {"compound_id": 3218383, "pref_name": "9H-CARBAZOLE-1-CARBOXALDEHYDE", "inchikey": "VMHCBSGWJYTOML-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO/c15-8-9-4-3-6-11-10-5-1-2-7-12(10)14-13(9)11/h1-8,14H", "smiles": "O=CC1=C2NC3=CC=CC=C3C2=CC=C1"}, {"compound_id": 3442586, "pref_name": "5-BENZYL-7-(3-CHLORO-PHENYL)-4,4-DIOXO-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "FCVPTRXDGBJXHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN2O3S2/c19-14-7-4-8-15(9-14)21-16-11-25-12-17(16)26(23,24)20(18(21)22)10-13-5-2-1-3-6-13/h1-9,11-12H,10H2", "smiles": "Clc1cccc(c1)N2C(=O)N(Cc3ccccc3)S(=O)(=O)c4cscc24"}, {"compound_id": 3447334, "pref_name": "2-(2-CHLOROACETAMIDO)-3-(FURAN-2-YL)-NPHENYLPROPANAMIDE", "inchikey": "UTYZPJCNFZDMDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2O3/c16-10-14(19)18-13(9-12-7-4-8-21-12)15(20)17-11-5-2-1-3-6-11/h1-8,13H,9-10H2,(H,17,20)(H,18,19)", "smiles": "ClCC(=O)NC(Cc1occc1)C(=O)Nc2ccccc2"}, {"compound_id": 3220562, "pref_name": "STYRENE-\u00df-SULPHONYL CHLORIDE", "inchikey": "ONWRSBMOCIQLRK-VOTSOKGWSA-N", "inchi": "InChI=1/C8H7ClO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H", "smiles": "O=S(=O)(Cl)C=CC=1C=CC=CC1"}, {"compound_id": 2128372, "pref_name": "TASISULAM", "inchikey": "WWONFUQGBVOKOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6BrCl2NO3S2/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14/h1-5H,(H,15,16)", "smiles": "O=C(NS(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl"}, {"compound_id": 3219240, "pref_name": "N-((P-AMINOPHENYL)SULPHONYL)-N-(4-METHYL-2-PYRIMIDINYL)ACETAMIDE", "inchikey": "PNCRSWYMHUDTAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3S/c1-9-7-8-15-13(16-9)17(10(2)18)21(19,20)12-5-3-11(14)4-6-12/h3-8H,14H2,1-2H3", "smiles": "CC(=O)N(c1nccc(C)n1)S(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3258160, "pref_name": "4-CHLORO-7-(TRIFLUOROMETHYL)QUINOLINE", "inchikey": "LLRQVSZVVAKRJA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H5ClF3N/c11-8-3-4-15-9-5-6(10(12,13)14)1-2-7(8)9/h1-5H", "smiles": "FC(F)(F)C=1C=CC2=C(Cl)C=CN=C2C1"}, {"compound_id": 3242621, "pref_name": "1-CHLORO-2-PROPANOL", "inchikey": "YYTSGNJTASLUOY-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1", "smiles": "CC(O)CCl"}, {"compound_id": 3231373, "pref_name": "5-OXO-1-PHENYL-2-THIOXOIMIDAZOLIDINE-4-PROPIONAMIDE", "inchikey": "UNCINZHSIAEDPO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13N3O2S/c13-10(16)7-6-9-11(17)15(12(18)14-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,14,18)", "smiles": "O=C(N)CCC1NC(=S)N(C=2C=CC=CC2)C1=O"}, {"compound_id": 3451053, "pref_name": "(1R,2R,3S,6S,7S,9S,10R,11S,12R,13R,15R)-2,6,9,11,15-PENTAHYDROXY-13-(HYDROXYAMINO)-3,7,10-TRIMETHYL-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "QYGQUBKPLAIUEK-NHBGYLJKSA-N", "inchi": "InChI=1S/C25H36N2O10/c1-12(2)22(32)17(35-16(29)14-7-6-10-26-14)24(27-34)18(4)11-21(31)19(22,5)25(33,37-24)23(36-21)15(28)13(3)8-9-20(18,23)30/h6-7,10,12-13,15,17,26-28,30-34H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19-,20-,21-,22+,23+,24-,25+/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(NO)O[C@]4(O)[C@@]1(C)[C@]5(O)C[C@@]3(C)[C@@]6(O)CC[C@H](C)[C@@H](O)[C@]46O5"}, {"compound_id": 3203554, "pref_name": "1,2,4-TRIBROMOBENZENE", "inchikey": "FWAJPSIPOULHHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Br3/c7-4-1-2-5(8)6(9)3-4/h1-3H", "smiles": "Brc1cc(Br)c(Br)cc1"}, {"compound_id": 3206201, "pref_name": "ALKENES, C10-13", "inchikey": "SDTYFWAQLSIEBH-FNORWQNLSA-N", "inchi": "InChI=1/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3", "smiles": "C(=CCCCCCCC)CC"}, {"compound_id": 3432414, "pref_name": "(S)-2-METHYLHEPTYL ISONICOTINATE", "inchikey": "SJGJCJLSSXJWOR-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H21NO2/c1-3-4-5-6-12(2)11-17-14(16)13-7-9-15-10-8-13/h7-10,12H,3-6,11H2,1-2H3/t12-/m0/s1", "smiles": "CCCCC[C@H](C)COC(=O)c1ccncc1"}, {"compound_id": 3211748, "pref_name": "PHENOL, 4-BROMO-, 1-ACETATE", "inchikey": "XEXHCQJRVMVJMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3", "smiles": "CC(=O)Oc1ccc(Br)cc1"}, {"compound_id": 3253279, "pref_name": "4-ETHYLOCT-1-YN-3-OL", "inchikey": "CUUQUEAUUPYEKK-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H18O/c1-4-7-8-9(5-2)10(11)6-3/h3,9-11H,4-5,7-8H2,1-2H3/t9-,10-/m0/s1", "smiles": "CCCCC(CC)C(O)C#C"}, {"compound_id": 3261632, "pref_name": "TORBAFYLLINE", "inchikey": "QSXXLDDWVCEBFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N4O4/c1-5-24-11-19-10-17-13-12(19)14(21)20(15(22)18(13)4)9-7-6-8-16(2,3)23/h10,23H,5-9,11H2,1-4H3", "smiles": "CCOCn1cnc2N(C)C(=O)N(CCCCC(C)(C)O)C(=O)c12"}, {"compound_id": 3457774, "pref_name": "N-(2,4-DIMETHYL-PHENYL)-2-(1H-INDOL-3-YLAZO)-BENZAMIDE", "inchikey": "DPBVTWXYBSZZFD-RQZHXJHFSA-N", "inchi": "InChI=1S/C23H20N4O/c1-15-11-12-19(16(2)13-15)25-23(28)18-8-4-6-10-21(18)26-27-22-14-24-20-9-5-3-7-17(20)22/h3-14,24H,1-2H3,(H,25,28)/b27-26-", "smiles": "Cc1ccc(NC(=O)c2ccccc2N=Nc3c[nH]c4ccccc34)c(C)c1"}, {"compound_id": 3218301, "pref_name": "2,6-DIFLUOROBENZONITRILE", "inchikey": "BNBRIFIJRKJGEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H", "smiles": "Fc1cccc(F)c1C#N"}, {"compound_id": 3215810, "pref_name": "(2,4-DICHLOROPHENOXY)PROPANOL", "inchikey": "PQKHFUJBBDCBMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2O2/c1-2-9(12)13-8-4-3-6(10)5-7(8)11/h3-5,9,12H,2H2,1H3/t9-/m1/s1", "smiles": "CCC(O)Oc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3258576, "pref_name": "2-BROMO-2-NITROPROPANOL", "inchikey": "NYWJACXVDUOPFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6BrNO3/c1-3(4,2-6)5(7)8/h6H,2H2,1H3", "smiles": "CC(Br)(CO)[N+]([O-])=O"}, {"compound_id": 3459437, "pref_name": "(E)-N'-(4-NITROBENZYLIDENE)-2-((4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETOHYDRAZIDE", "inchikey": "FWRRIVAUIBHJDI-ZVHZXABRSA-N", "inchi": "InChI=1S/C22H17N7O3S/c30-20(25-24-14-16-6-8-19(9-7-16)29(31)32)15-33-22-27-26-21(17-10-12-23-13-11-17)28(22)18-4-2-1-3-5-18/h1-14H,15H2,(H,25,30)/b24-14+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1"}, {"compound_id": 3437776, "pref_name": "2-(2-NITROPHENYLIMINO)-5-(4-HYDROXY-3-METHOXYBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "TVTAAACJWYBIDZ-DHDCSXOGSA-N", "inchi": "InChI=1S/C17H13N3O5S/c1-25-14-8-10(6-7-13(14)21)9-15-16(22)19-17(26-15)18-11-4-2-3-5-12(11)20(23)24/h2-9,21H,1H3,(H,18,19,22)/b15-9-", "smiles": "COc1cc(\\C=C\\2/S\\C(=N\\c3ccccc3[N+](=O)[O-])\\NC2=O)ccc1O"}, {"compound_id": 3244745, "pref_name": "[2-(TRIMETHOXYSILYL)ETHYL]BENZENE-1-SULPHONYL AZIDE", "inchikey": "JEHQYUIXQHYENR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17N3O5SSi/c1-17-21(18-2,19-3)9-8-10-6-4-5-7-11(10)20(15,16)14-13-12/h4-7H,8-9H2,1-3H3", "smiles": "[N-]=[N+]=NS(=O)(=O)C=1C=CC=CC1CC[Si](OC)(OC)OC"}, {"compound_id": 3206648, "pref_name": "3-HYDROXYCARBAMAZEPINE", "inchikey": "QQCFBZCATDIWTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19)", "smiles": "NC(=O)N1c2ccccc2C=Cc2ccc(O)cc12"}, {"compound_id": 3240032, "pref_name": "3,6,9,12,15,18,21,24,27,30-DECAOXAOCTATRIACONTAN-1-OL", "inchikey": "RJFUTRHVWDJCJG-UHFFFAOYSA-N", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3219306, "pref_name": "ETHANONE, 2-BROMO-1-(4-BROMOPHENYL)-", "inchikey": "FKJSFKCZZIXQIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2", "smiles": "BrCC(=O)c1ccc(Br)cc1"}, {"compound_id": 3440504, "pref_name": "2-(4-CHLOROPHENYL)-3-PHENYLOXIRANE", "inchikey": "AWZJRRBGXZWVOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO/c15-12-8-6-11(7-9-12)14-13(16-14)10-4-2-1-3-5-10/h1-9,13-14H", "smiles": "Clc1ccc(cc1)C2OC2c3ccccc3"}, {"compound_id": 3426589, "pref_name": "(E)-1-(4-HYDROXY-PHENYL)-3-(4-NITRO-PHENYL)-PROPENONE ", "inchikey": "DATNNMBFPMYEKO-XCVCLJGOSA-N", "inchi": "InChI=1S/C15H11NO4/c17-14-8-4-12(5-9-14)15(18)10-3-11-1-6-13(7-2-11)16(19)20/h1-10,17H/b10-3+", "smiles": "Oc1ccc(cc1)C(=O)\\C=C\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3453360, "pref_name": "N-(2,6-DICHLORO-4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "LGLQWFNMGMIHSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2N2O4S/c13-10-6-8(16(17)18)7-11(14)12(10)15-21(19,20)9-4-2-1-3-5-9/h1-7,15H", "smiles": "[O-][N+](=O)c1cc(Cl)c(NS(=O)(=O)c2ccccc2)c(Cl)c1"}, {"compound_id": 3235097, "pref_name": "1-[2-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]-M-TOLYL]ETHYLAMINO]ETHYL]PYRROLIDINE-2,5-DIONE", "inchikey": "KHSSMHODUXTBDV-UHFFFAOYSA-N", "inchi": "InChI=1/C21H22ClN5O4/c1-3-25(10-11-26-20(28)8-9-21(26)29)15-4-6-18(14(2)12-15)23-24-19-7-5-16(27(30)31)13-17(19)22/h4-7,12-13H,3,8-11H2,1-2H3", "smiles": "O=C1N(C(=O)CC1)CCN(C2=CC=C(N=NC3=CC=C(C=C3Cl)[N+](=O)[O-])C(=C2)C)CC"}, {"compound_id": 3253186, "pref_name": "G-OCTADECALACTONE", "inchikey": "GYDWWIHJZSCRGV-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCC1CCC(O1)=O"}, {"compound_id": 3229440, "pref_name": "2,1,3-BENZOTHIADIAZOLE", "inchikey": "PDQRQJVPEFGVRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H", "smiles": "s1nc2ccccc2n1"}, {"compound_id": 3235182, "pref_name": "5-METHYLDEOXYCYTIDINE", "inchikey": "LUCHPKXVUGJYGU-XLPZGREQSA-N", "inchi": "InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1", "smiles": "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=N)nc1O"}, {"compound_id": 3222055, "pref_name": "3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID", "inchikey": "LHHKQWQTBCTDQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)", "smiles": "COc1ccc(CCC(=O)O)cc1OC"}, {"compound_id": 3440122, "pref_name": "6-METHYL-1,7,9-TRIPHENYL-8-OXA-1,2,4-TRIAZASPIRO[4.5]DECANE-3-THIONE", "inchikey": "HXGODZIWQXKTCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N3OS/c1-18-23(20-13-7-3-8-14-20)29-22(19-11-5-2-6-12-19)17-25(18)26-24(30)27-28(25)21-15-9-4-10-16-21/h2-16,18,22-23H,17H2,1H3,(H2,26,27,30)", "smiles": "CC1C(OC(CC12NC(=S)NN2c3ccccc3)c4ccccc4)c5ccccc5"}, {"compound_id": 3200777, "pref_name": "9-{4-[4-(9-HYDROXY-9H-FLUOREN-9-YL)PHENYL]PHENYL}-9H-FLUOREN-9-OL", "inchikey": "COCUJCCLTHFNHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H26O2/c39-37(33-13-5-1-9-29(33)30-10-2-6-14-34(30)37)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38(40)35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1-24,39-40H", "smiles": "OC1(c2ccccc2-c2ccccc12)c1ccc(cc1)-c1ccc(cc1)C1(O)c2ccccc2-c2ccccc12"}, {"compound_id": 3218370, "pref_name": "ARISTOLOCHIC ACID", "inchikey": "BBFQZRXNYIEMAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)", "smiles": "COc1cccc2c1cc([N+]([O-])=O)c1c(cc3OCOc3c21)C(O)=O"}, {"compound_id": 3224619, "pref_name": "SODIUM 3-[(4-AMINO-3-METHOXYPHENYL)AZO]BENZOATE", "inchikey": "AJDMQIQLQVJZFF-UHFFFAOYSA-M", "inchi": "InChI=1/C14H13N3O3.Na/c1-20-13-8-11(5-6-12(13)15)17-16-10-4-2-3-9(7-10)14(18)19;/h2-8H,15H2,1H3,(H,18,19);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=C(N=NC2=CC=C(N)C(OC)=C2)C1"}, {"compound_id": 3443999, "pref_name": "N-AMYL PHENOXYACETATE", "inchikey": "ALEKBMQVKFWMOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-2-3-7-10-15-13(14)11-16-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3", "smiles": "CCCCCOC(=O)COc1ccccc1"}, {"compound_id": 3443113, "pref_name": "N,N'-(DIBENZO[B,J][4,7]PHENANTHROLINE-2,11-DIYLBIS(METHYLENE))DIPROPAN-1-AMINE", "inchikey": "XCSMGDURFVFFLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N4/c1-3-11-29-17-19-5-7-25-21(13-19)15-23-24-16-22-14-20(18-30-12-4-2)6-8-26(22)32-28(24)10-9-27(23)31-25/h5-10,13-16,29-30H,3-4,11-12,17-18H2,1-2H3", "smiles": "CCCNCc1ccc2nc3ccc4nc5ccc(CNCCC)cc5cc4c3cc2c1"}, {"compound_id": 3223175, "pref_name": "REDUCED_DOLASETRON", "inchikey": "MLWGAEVSWJXOQJ-XYLOAFBBSA-N", "inchi": "InChI=1S/C19H22N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,18,20,22H,5-8,10H2/t11?,12-,13+,14?,18-/m1/s1", "smiles": "c1ccc2c(c1)c(c[nH]2)C(=O)OC1C[C@H]2CC3C[C@@H](C1)N2C[C@H]3O"}, {"compound_id": 3196687, "pref_name": "4-BENZOYL-4-PHENYL-1-(P-TOLYLSULPHONYL)PIPERIDINE", "inchikey": "NYVUCHSRPCGTTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25NO3S/c1-20-12-14-23(15-13-20)30(28,29)26-18-16-25(17-19-26,22-10-6-3-7-11-22)24(27)21-8-4-2-5-9-21/h2-15H,16-19H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3237143, "pref_name": "2-HEXYLDECYL 4-HYDROXYBENZOATE", "inchikey": "AWTUIOQHXHBRDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38O3/c1-3-5-7-9-10-12-14-20(13-11-8-6-4-2)19-26-23(25)21-15-17-22(24)18-16-21/h15-18,20,24H,3-14,19H2,1-2H3", "smiles": "CCCCCCCCC(CCCCCC)COC(=O)C1=CC=C(C=C1)O"}, {"compound_id": 3203084, "pref_name": "METHADYL ACETATE", "inchikey": "XBMIVRRWGCYBTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3", "smiles": "CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3242490, "pref_name": "1,1'-(DODECYLIMINO)DIPROPAN-2-OL", "inchikey": "BZJZJFAPSOEUFE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-19(15-17(2)20)16-18(3)21/h17-18,20-21H,4-16H2,1-3H3", "smiles": "OC(C)CN(CCCCCCCCCCCC)CC(O)C"}, {"compound_id": 3227086, "pref_name": "INTETRIX", "inchikey": "CIUVSYGSSMUTLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrNO.C10H9NO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9;1-7-4-5-9(12)10-8(7)3-2-6-11-10/h2-5,13H,1H3;2-6,12H,1H3", "smiles": "CC1=C2C=CC=NC2=C(O)C=C1.CC1=CC(Br)=C(O)C2=C1C=CC=N2"}, {"compound_id": 3213159, "pref_name": "1-((2,4,6-TRIMETHYLPHENYL)SULPHONYL)-1H-IMIDAZOLE", "inchikey": "XFHVQSPNDDOABS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2S/c1-9-6-10(2)12(11(3)7-9)17(15,16)14-5-4-13-8-14/h4-8H,1-3H3", "smiles": "Cc1cc(C)c(c(C)c1)S(=O)(=O)n1ccnc1"}, {"compound_id": 3437671, "pref_name": "1-[2-(4-ETHOXYCARBONYLPIPERAZINE-1-YL)ACETYL]-3-ETHYL-2,6-BIS(P-FLUOROPHENYL)PIPERIDIN-4-ONE", "inchikey": "FKPPVRUKGKRVIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33F2N3O4/c1-3-23-25(34)17-24(19-5-9-21(29)10-6-19)33(27(23)20-7-11-22(30)12-8-20)26(35)18-31-13-15-32(16-14-31)28(36)37-4-2/h5-12,23-24,27H,3-4,13-18H2,1-2H3", "smiles": "CCOC(=O)N1CCN(CC(=O)N2C(CC(=O)C(CC)C2c3ccc(F)cc3)c4ccc(F)cc4)CC1"}, {"compound_id": 3201692, "pref_name": "MYXOTHIAZOL", "inchikey": "XKTFQMCPGMTBMD-FYHMSGCOSA-N", "inchi": "InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1", "smiles": "C[C@@H](/C=C/C=C/C(C)C)C1=NC(=CS1)C2=NC(=CS2)/C=C/[C@@H]([C@@H](C)/C(=CC(=O)N)/OC)OC"}, {"compound_id": 2320678, "pref_name": "FASITIBANT CHLORIDE", "inchikey": "ZNHJDJYKDVGQSH-JMAPEOGHSA-M", "inchi": "InChI=1S/C36H49Cl2N6O6S.ClH/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5;/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3;1H/q+1;/p-1/t29-;/m0./s1", "smiles": "Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.[Cl-]"}, {"compound_id": 3242260, "pref_name": "FOSFEDIL", "inchikey": "FVYRUSCZCWSFLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20NO3PS/c1-3-21-23(20,22-4-2)13-14-9-11-15(12-10-14)18-19-16-7-5-6-8-17(16)24-18/h5-12H,3-4,13H2,1-2H3", "smiles": "CCO[P](=O)(Cc1ccc(cc1)c2sc3ccccc3n2)OCC"}, {"compound_id": 3260908, "pref_name": "ETHYL 2-BROMOHEPTANOATE", "inchikey": "GNCLPIAYAPQPOU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17BrO2/c1-3-5-6-7-8(10)9(11)12-4-2/h8H,3-7H2,1-2H3", "smiles": "O=C(OCC)C(Br)CCCCC"}, {"compound_id": 3453730, "pref_name": "3-{6-CHLORO-5-[4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL]BENZOTHIAZOL-2-YLTHIO}PROPANOIC ACID", "inchikey": "WVJPWSNSDQZEIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClF2N4O3S2/c1-6-19-21(14(24)20(6)12(16)17)9-5-8-10(4-7(9)15)26-13(18-8)25-3-2-11(22)23/h4-5,12H,2-3H2,1H3,(H,22,23)", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc3nc(SCCC(=O)O)sc3cc2Cl"}, {"compound_id": 3437164, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(5-PROPOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "LXEDHYMSCONYRA-PNODFLSHSA-N", "inchi": "InChI=1S/C23H29N5O5/c1-2-9-32-16-8-4-5-13-14(16)6-3-7-15(13)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(10-29)33-23/h4-5,8,11-12,15,17,19-20,23,29-31H,2-3,6-7,9-10H2,1H3,(H,24,25,27)/t15?,17-,19-,20-,23-/m1/s1", "smiles": "CCCOc1cccc2C(CCCc12)Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O"}, {"compound_id": 3432977, "pref_name": "[(2-CARBAMOYL-2-CYANO-1-METHYLSULFANYL-VINYLAMINO)-PHENYL-METHYL]-PHOSPHONIC ACID BIS-(2-METHOXY-ETHYL)ESTER", "inchikey": "PKFGFVIGQFOFEH-OBGWFSINSA-N", "inchi": "InChI=1S/C18H26N3O6PS/c1-24-9-11-26-28(23,27-12-10-25-2)17(14-7-5-4-6-8-14)21-18(29-3)15(13-19)16(20)22/h4-8,17,21H,9-12H2,1-3H3,(H2,20,22)/b18-15+", "smiles": "COCCOP(=O)(OCCOC)C(N\\C(=C(\\C#N)/C(=O)N)\\SC)c1ccccc1"}, {"compound_id": 3196792, "pref_name": "N-(2-((2-AMINOETHYL)AMINO)ETHYL)-4-HYDROXYBUTYRAMIDE", "inchikey": "AIQCOYGNNVZTSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N3O2/c9-3-4-10-5-6-11-8(13)2-1-7-12/h10,12H,1-7,9H2,(H,11,13)", "smiles": "NCCNCCNC(=O)CCCO"}, {"compound_id": 3260976, "pref_name": "5-HYDROXY-4-(HYDROXYMETHYL)-6-METHYL-3-PYRIDYLMETHYL DIHYDROGEN PHOSPHATE", "inchikey": "WHOMFKWHIQZTHY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)", "smiles": "O=P(O)(O)OCC1=CN=C(C(O)=C1CO)C"}, {"compound_id": 2125484, "pref_name": "TOLBUTAMIDE", "inchikey": "JLRGJRBPOGGCBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)", "smiles": "CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3238908, "pref_name": "2-[[4-(DIMETHYLAMINO)PHENYL]AZO]-1,3-DIMETHYL-1H-IMIDAZOLIUM CHLORIDE", "inchikey": "RNYZWZVSRYOOII-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N5.ClH/c1-16(2)12-7-5-11(6-8-12)14-15-13-17(3)9-10-18(13)4;/h5-10,13H,1-4H3;1H", "smiles": "[Cl-].CN2/C=C[NH+](C)C2N=Nc1ccc(cc1)N(C)C"}, {"compound_id": 3213035, "pref_name": "DIRECT BLUE 71", "inchikey": "QTTDXDAWQMDLOF-PSDAWCJYSA-J", "inchi": "InChI=1S/C40H27N7O13S4/c41-22-8-10-25-21(16-22)17-38(64(58,59)60)39(40(25)48)47-46-35-15-14-34(28-11-9-24(20-30(28)35)61(49,50)51)45-44-33-13-12-32(26-4-1-2-5-27(26)33)43-42-23-18-31-29(37(19-23)63(55,56)57)6-3-7-36(31)62(52,53)54/h1-20,46H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b43-42+,45-44?,47-39-", "smiles": "[Na+].[Na+].[Na+].[Na+].Nc1cc2c(cc1)C(=O)/C(=NNc1c3cc(ccc3c(cc1)N=Nc1ccc(N=Nc3cc4c(cccc4S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-])c3ccccc13)S(=O)(=O)[O-])/C(=C2)S(=O)(=O)[O-]"}, {"compound_id": 3458863, "pref_name": "6-HYDROXY-2,2-DIMETHYL-2,3-DIHYDROBENZOPYRAN-4-ONE THIOSEMICARBAZONE", "inchikey": "JXGKOXQTDFFDOS-NTEUORMPSA-N", "inchi": "InChI=1S/C12H15N3O2S/c1-12(2)6-9(14-15-11(13)18)8-5-7(16)3-4-10(8)17-12/h3-5,16H,6H2,1-2H3,(H3,13,15,18)/b14-9+", "smiles": "CC1(C)C\\C(=N/NC(=S)N)\\c2cc(O)ccc2O1"}, {"compound_id": 2321518, "pref_name": "L 756423", "inchikey": "AOMZDQMIOCTPQP-QHQMVRJISA-N", "inchi": "InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36+/m1/s1", "smiles": "CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O"}, {"compound_id": 3249360, "pref_name": "4-METHOXY-3,3'-DIMETHYLBENZOPHENONE", "inchikey": "BWPYBAJTDILQPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O2/c1-11-5-4-6-13(9-11)16(17)14-7-8-15(18-3)12(2)10-14/h4-10H,1-3H3", "smiles": "COc1c(C)cc(cc1)C(=O)c1cc(C)ccc1"}, {"compound_id": 3234129, "pref_name": "HEXANEDIOIC ACID, ESTER WITH 2,2'-OXYBIS[ETHANOL]", "inchikey": "BATDEVCTYREDAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O6/c11-5-6-15-7-8-16-10(14)4-2-1-3-9(12)13/h11H,1-8H2,(H,12,13)", "smiles": "OCCOCCOC(=O)CCCCC(O)=O"}, {"compound_id": 2124953, "pref_name": "PERPHENAZINE", "inchikey": "RGCVKNLCSQQDEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2", "smiles": "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1"}, {"compound_id": 3443891, "pref_name": "N'-(2-CHLOROBENZYLIDENE)NICOTINOHYDRAZIDE", "inchikey": "YJWAPOQYJZJMGO-CXUHLZMHSA-N", "inchi": "InChI=1S/C13H10ClN3O/c14-12-6-2-1-4-10(12)9-16-17-13(18)11-5-3-7-15-8-11/h1-9H,(H,17,18)/b16-9+", "smiles": "Clc1ccccc1\\C=N\\NC(=O)c2cccnc2"}, {"compound_id": 3241474, "pref_name": "3-HYDROXY-3-(3-HYDROXYPHENYL)PROPANOIC ACID", "inchikey": "KHTAGVZHYUZYMF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)", "smiles": "OC(CC(O)=O)C1=CC(O)=CC=C1"}, {"compound_id": 3218147, "pref_name": "BENZENESULFONAMIDE, N-CHLORO-4-METHYL-, SODIUM SALT, HYDRATE (1:1:3)", "inchikey": "VQWVWLDBJISZHX-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5H,1H3,(H,9,10,11)/p-1", "smiles": "Cc1ccc(cc1)[S]([O-])(=O)=NCl"}, {"compound_id": 3237898, "pref_name": "2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 5-[[4-(DIMETHYLAMINO)PHENYL]METHYLENE]-", "inchikey": "NAPLVLRBYHFCJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3/c1-16(2)9-5-3-8(4-6-9)7-10-11(17)14-13(19)15-12(10)18/h3-7H,1-2H3,(H2,14,15,17,18,19)", "smiles": "CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1"}, {"compound_id": 3440971, "pref_name": "13-ETHYL-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]-TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "VIISUJNPLVVPSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O/c1-3-10-12-9-6-4-5-7-11(9)19-14(10,2)18-13(17-12)16-8-15/h4-7,10,12H,3H2,1-2H3,(H2,16,17,18)", "smiles": "CCC1C2N\\C(=N\\C#N)\\NC1(C)Oc3ccccc23"}, {"compound_id": 3234167, "pref_name": "D-ALANYL-D-ALANINE", "inchikey": "DEFJQIDDEAULHB-QWWZWVQMSA-N", "inchi": "InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1", "smiles": "CC(C(=O)NC(C)C(=O)O)N"}, {"compound_id": 2126664, "pref_name": "EVENAMIDE", "inchikey": "GRHBODILPPXVKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3", "smiles": "CCCCOc1cccc(CCNCC(=O)N(C)C)c1"}, {"compound_id": 3240353, "pref_name": "3-ISOPROPENYL-1-METHYL-2-METHYLENECYCLOPENTAN-1-OL", "inchikey": "YMDBBTFDBCRGLP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-7(2)9-5-6-10(4,11)8(9)3/h9,11H,1,3,5-6H2,2,4H3", "smiles": "OC1(C(=C)C(C(=C)C)CC1)C"}, {"compound_id": 3431329, "pref_name": "CINCHONINE", "inchikey": "KMPWYEUPVWOPIM-QAMTZSDWSA-N", "inchi": "InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1", "smiles": "O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34"}, {"compound_id": 2123808, "pref_name": "ELVITEGRAVIR", "inchikey": "JUZYLCPPVHEVSV-LJQANCHMSA-N", "inchi": "InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1", "smiles": "COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C"}, {"compound_id": 3460989, "pref_name": "MENTHYL BENZOATE", "inchikey": "TTYVYRHNIVBWCB-VNQPRFMTSA-N", "inchi": "InChI=1S/C17H24O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccccc2"}, {"compound_id": 2125432, "pref_name": "TESTOSTERONE PROPIONATE", "inchikey": "PDMMFKSKQVNJMI-BLQWBTBKSA-N", "inchi": "InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1", "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3241773, "pref_name": "(Z)-1-(HEX-3-ENYL)CYCLOPENTAN-1-OL", "inchikey": "HYSWZRKILAMFEE-ARJAWSKDSA-N", "inchi": "InChI=1/C11H20O/c1-2-3-4-5-8-11(12)9-6-7-10-11/h3-4,12H,2,5-10H2,1H3", "smiles": "OC1(CCC=CCC)CCCC1"}, {"compound_id": 3229321, "pref_name": "COENZYME A", "inchikey": "RGJOEKWQDUBAIZ-DRCCLKDXSA-N", "inchi": "InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1", "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCS"}, {"compound_id": 3220895, "pref_name": "ETHYL 1-METHYL-ALPHA-OXO-1H-PYRROLE-2-ACETATE", "inchikey": "HZSVMMXNUWDJPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c1-3-13-9(12)8(11)7-5-4-6-10(7)2/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)C(=O)c1cccn1C"}, {"compound_id": 3193976, "pref_name": "BENZAMIDE, N-[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]-3-NITRO-", "inchikey": "NVMCTYFWKJPYBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Cl3N4O4/c17-9-5-11(18)15(12(19)6-9)22-14(24)7-13(21-22)20-16(25)8-2-1-3-10(4-8)23(26)27/h1-6H,7H2,(H,20,21,25)", "smiles": "[O-][N+](=O)c1cc(ccc1)C(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3431219, "pref_name": "4-(5-CHLORO-3-(2-CHLOROPHENYL)-1H-INDOL-2-YL)BENZENESULFONAMIDE", "inchikey": "MOCJJBLAAWLLDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14Cl2N2O2S/c21-13-7-10-18-16(11-13)19(15-3-1-2-4-17(15)22)20(24-18)12-5-8-14(9-6-12)27(23,25)26/h1-11,24H,(H2,23,25,26)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2[nH]c3ccc(Cl)cc3c2c4ccccc4Cl"}, {"compound_id": 3240008, "pref_name": "C13 ALCOHOL, PREDOMINATELY LINEAR 29 EO", "inchikey": "WJVGSNCVNHEUDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C71H144O30/c1-2-3-4-5-6-7-8-9-10-11-12-14-73-16-18-75-20-22-77-24-26-79-28-30-81-32-34-83-36-38-85-40-42-87-44-46-89-48-50-91-52-54-93-56-58-95-60-62-97-64-66-99-68-70-101-71-69-100-67-65-98-63-61-96-59-57-94-55-53-92-51-49-90-47-45-88-43-41-86-39-37-84-35-33-82-31-29-80-27-25-78-23-21-76-19-17-74-15-13-72/h72H,2-71H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3215406, "pref_name": "2-[3-(HEPTYLTHIO)-1H-1,2,4-TRIAZOL-1-YL]-1-(2-HYDROXYPHENYL)ETHAN-1-ONE", "inchikey": "LVAIVRSLROYZNU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H23N3O2S/c1-2-3-4-5-8-11-23-17-18-13-20(19-17)12-16(22)14-9-6-7-10-15(14)21/h6-7,9-10,13,21H,2-5,8,11-12H2,1H3", "smiles": "O=C(C=1C=CC=CC1O)CN2N=C(N=C2)SCCCCCCC"}, {"compound_id": 3438592, "pref_name": "1-[1-(3-FLUOROPHENYL)BUT-3-ENYL]NAPHTHALEN-2-OL", "inchikey": "NYUWQGCDSLWFJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FO/c1-2-6-17(15-8-5-9-16(21)13-15)20-18-10-4-3-7-14(18)11-12-19(20)22/h2-5,7-13,17,22H,1,6H2", "smiles": "Oc1ccc2ccccc2c1C(CC=C)c3cccc(F)c3"}, {"compound_id": 3230372, "pref_name": "2,2-DIMETHYLPROPANOIC ACID", "inchikey": "IUGYQRQAERSCNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)", "smiles": "CC(C)(C)C(O)=O"}, {"compound_id": 3217501, "pref_name": "DIPENTYL PHTHALATE", "inchikey": "IPKKHRVROFYTEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3", "smiles": "CCCCCOC(=O)c1ccccc1C(=O)OCCCCC"}, {"compound_id": 3241811, "pref_name": "(PERFLUOROHEPTYL)ETHENE", "inchikey": "RXZWAMINHJDYKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3F15/c1-2-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h2H,1H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C"}, {"compound_id": 3241617, "pref_name": "PHENALLYMAL", "inchikey": "WOIGZSBYKGQJGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)", "smiles": "C=CCC1(C(=O)NC(=O)NC1=O)c1ccccc1"}, {"compound_id": 3454560, "pref_name": "(2S,3S)-N-(3-METHOXY-4-(PENT-2-YNYLOXY)PHENETHYL)-3-METHYL-2-(METHYLSULFONAMIDO)PENTANAMIDE", "inchikey": "LKYLXLUQVZCTOA-JXFKEZNVSA-N", "inchi": "InChI=1S/C21H32N2O5S/c1-6-8-9-14-28-18-11-10-17(15-19(18)27-4)12-13-22-21(24)20(16(3)7-2)23-29(5,25)26/h10-11,15-16,20,23H,6-7,12-14H2,1-5H3,(H,22,24)/t16-,20-/m0/s1", "smiles": "CCC#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)C)[C@@H](C)CC)cc1OC"}, {"compound_id": 3434140, "pref_name": "(R)-1-(3-(4-FLUOROPHENYL)PENTYL)-1H-1,2,4-TRIAZOLE ", "inchikey": "KKSXPCKCUIVOTJ-LLVKDONJSA-N", "inchi": "InChI=1S/C13H16FN3/c1-2-11(7-8-17-10-15-9-16-17)12-3-5-13(14)6-4-12/h3-6,9-11H,2,7-8H2,1H3/t11-/m1/s1", "smiles": "CC[C@H](CCn1cncn1)c2ccc(F)cc2"}, {"compound_id": 3250838, "pref_name": "POLYPORIC ACID", "inchikey": "HZKFHDXTSAYOSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H", "smiles": "OC1=C(C2=CC=CC=C2)C(=O)C(O)=C(C2=CC=CC=C2)C1=O"}, {"compound_id": 3260051, "pref_name": "MAGNESIUM 2,3-DIHYDROXYPROPYL PHOSPHATE", "inchikey": "BHJKUVVFSKEBEX-UHFFFAOYSA-L", "inchi": "InChI=1/C3H9O6P.Mg/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2", "smiles": "[Mg+2].OCC(O)COP(=O)([O-])[O-]"}, {"compound_id": 3460420, "pref_name": "(S,E)-7-METHOXY-N-(4-METHOXYBENZYL)TETRADEC-4-ENAMIDE", "inchikey": "YVDDCJDJIHMALC-DJGBTNNQSA-N", "inchi": "InChI=1S/C23H37NO3/c1-4-5-6-7-9-12-21(26-2)13-10-8-11-14-23(25)24-19-20-15-17-22(27-3)18-16-20/h8,10,15-18,21H,4-7,9,11-14,19H2,1-3H3,(H,24,25)/b10-8+/t21-/m0/s1", "smiles": "CCCCCCC[C@@H](C\\C=C\\CCC(=O)NCc1ccc(OC)cc1)OC"}, {"compound_id": 3209768, "pref_name": "2,5-DIHYDRO-2,5-DIMETHOXY-2,5-DIMETHYLFURAN", "inchikey": "MYPFDGJQUXKSFK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c1-7(9-3)5-6-8(2,10-4)11-7/h5-6H,1-4H3", "smiles": "O(C)C1(OC(OC)(C=C1)C)C"}, {"compound_id": 3454367, "pref_name": "N-HEXADECYL-4-METHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "GBDXSBZKNSBFDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H37Cl3N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-20-27-18(2)26-19(28-20)21(22,23)24/h3-17H2,1-2H3,(H,25,26,27,28)", "smiles": "CCCCCCCCCCCCCCCCNc1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3193675, "pref_name": "4-CHLORO-3,5-DIMETHYLBENZENE-1,2-DIOL", "inchikey": "SSHGSTQNUASBDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO2/c1-4-3-6(10)8(11)5(2)7(4)9/h3,10-11H,1-2H3", "smiles": "Cc1cc(O)c(O)c(C)c1Cl"}, {"compound_id": 3122978, "pref_name": "AUMOLERTINIB", "inchikey": "DOEOECWDNSEFDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)", "smiles": "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C"}, {"compound_id": 2124543, "pref_name": "MAGNESIUM SULFATE", "inchikey": "WRUGWIBCXHJTDG-UHFFFAOYSA-L", "inchi": "InChI=1S/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2", "smiles": "O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Mg+2]"}, {"compound_id": 3208418, "pref_name": "P-METHYL-A-PROPYLBENZYL ALCOHOL", "inchikey": "QTJVYHSODWHIMO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8,11-12H,3-4H2,1-2H3", "smiles": "OC(C1=CC=C(C=C1)C)CCC"}, {"compound_id": 3204470, "pref_name": "FENETRADIL", "inchikey": "JAHOJXDGNNONSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H36N2O3/c1-5-21(19-9-7-6-8-10-19)22(25)27-20(17-26-16-18(2)3)15-24-13-11-23(4)12-14-24/h6-10,18,20-21H,5,11-17H2,1-4H3", "smiles": "CCC(C(=O)OC(COCC(C)C)CN1CCN(C)CC1)c2ccccc2"}, {"compound_id": 3441217, "pref_name": "3-(TERT-BUTYLCARBAMOYL)-5-METHYLISOXAZOLE-4-CARBOXYLIC ACID", "inchikey": "ARRRDERWZIVXBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O4/c1-5-6(9(14)15)7(12-16-5)8(13)11-10(2,3)4/h1-4H3,(H,11,13)(H,14,15)", "smiles": "Cc1onc(C(=O)NC(C)(C)C)c1C(=O)O"}, {"compound_id": 3238444, "pref_name": "1-(1H-INDOL-5-YL)PROPAN-2-AMINE", "inchikey": "AULGMISRJWGTBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8,13H,6,12H2,1H3", "smiles": "CC(N)Cc1ccc2[nH]ccc2c1"}, {"compound_id": 3255880, "pref_name": "2-ETHOXYNAPHTHALENE", "inchikey": "GUMOJENFFHZAFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3", "smiles": "CCOc1ccc2ccccc2c1"}, {"compound_id": 2123425, "pref_name": "CHLORPHENIRAMINE MALEATE", "inchikey": "DBAKFASWICGISY-BTJKTKAUSA-N", "inchi": "InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3210903, "pref_name": "UMBELLULONE", "inchikey": "LTTVJAQLCIHAFV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3", "smiles": "CC1=CC(=O)C2(C1C2)C(C)C"}, {"compound_id": 3219958, "pref_name": "2,4,6-CYCLOHEPTATRIEN-1-ONE", "inchikey": "QVWDCTQRORVHHT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6H", "smiles": "O=C1C=CC=CC=C1"}, {"compound_id": 3217106, "pref_name": "SODIUM 2-[4-[(2,4-DIAMINOPHENYL)AZO]ANILINO]-5-NITROBENZENESULPHONATE", "inchikey": "DXNMFOPLDOLPJP-UHFFFAOYSA-M", "inchi": "InChI=1/C18H16N6O5S.Na/c19-11-1-7-16(15(20)9-11)23-22-13-4-2-12(3-5-13)21-17-8-6-14(24(25)26)10-18(17)30(27,28)29;/h1-10,21H,19-20H2,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC3=CC=C(N)C=C3N)C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3201808, "pref_name": "BEFURALINE", "inchikey": "SRIJFPBZWUFLFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O2/c23-20(19-14-17-8-4-5-9-18(17)24-19)22-12-10-21(11-13-22)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2", "smiles": "[H+].[Cl-].O=C(N1CCN(CC1)Cc2ccccc2)c3oc4ccccc4c3"}, {"compound_id": 3459774, "pref_name": "2-ISOPROPYL-6-METHYLPHENYL 1-PHENYL-3-(THIOPHEN-3-YL)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "GVRQJMUUCGKRTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N2O2S/c1-16(2)20-11-7-8-17(3)23(20)28-24(27)21-14-26(19-9-5-4-6-10-19)25-22(21)18-12-13-29-15-18/h4-16H,1-3H3", "smiles": "CC(C)c1cccc(C)c1OC(=O)c2cn(nc2c3ccsc3)c4ccccc4"}, {"compound_id": 3221546, "pref_name": "GLYCYL-GLYCYL-GLYCINE", "inchikey": "XKUKSGPZAADMRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)", "smiles": "NCC(=O)NCC(=O)NCC(=O)O"}, {"compound_id": 3243527, "pref_name": "PROPANE, 1-IODO-2-METHYL-", "inchikey": "BTUGGGLMQBJCBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9I/c1-4(2)3-5/h4H,3H2,1-2H3", "smiles": "CC(C)CI"}, {"compound_id": 3457899, "pref_name": "(E)-1-THIOMORPHOLINO-3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "AKDLWDFUIMBOQX-SNAWJCMRSA-N", "inchi": "InChI=1S/C16H21NO4S/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3/b5-4+", "smiles": "COc1cc(\\C=C\\C(=O)N2CCSCC2)cc(OC)c1OC"}, {"compound_id": 3246783, "pref_name": "CLOFARABINE", "inchikey": "WDDPHFBMKLOVOX-AYQXTPAHSA-N", "inchi": "InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1", "smiles": "Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F"}, {"compound_id": 3226813, "pref_name": "(2S)-2-METHYLPYRROLIDINE-2-CARBOXYLIC ACID", "inchikey": "LWHHAVWYGIBIEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)", "smiles": "CC1(CCCN1)C(O)=O"}, {"compound_id": 3450576, "pref_name": "2-(4-CHLORO-5-(CYCLOPENTYLOXY)-2-FLUOROPHENYL)-4,5,6,7-TETRAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "PVJCIHKDZGVPQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClFNO3/c20-14-9-15(21)16(10-17(14)25-11-5-1-2-6-11)22-18(23)12-7-3-4-8-13(12)19(22)24/h9-11H,1-8H2", "smiles": "Fc1cc(Cl)c(OC2CCCC2)cc1N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3435772, "pref_name": "N'-(4-(4-METHOXYPHENYLAMINO)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "FUDRQMVOGALEAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N9O2/c1-32-16-7-5-15(6-8-16)24-19-26-20(25-17-4-2-3-11-23-17)28-21(27-19)30-29-18(31)14-9-12-22-13-10-14/h2-13H,1H3,(H,29,31)(H3,23,24,25,26,27,28,30)", "smiles": "COc1ccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2)cc1"}, {"compound_id": 3256587, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-DIHYDROXY-4,8-BIS(PHENYLAMINO)-", "inchikey": "RLIBFQOMSWBRGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18N2O4/c29-19-13-11-17(27-15-7-3-1-4-8-15)21-23(19)26(32)22-18(28-16-9-5-2-6-10-16)12-14-20(30)24(22)25(21)31/h1-14,27-30H", "smiles": "Oc1ccc(Nc2ccccc2)c2c1C(=O)c1c(Nc3ccccc3)ccc(O)c1C2=O"}, {"compound_id": 3434482, "pref_name": "(S,E)-3-(1-(SEC-BUTYLAMINO)ETHYLIDENE)-6-METHYL-3H-PYRAN-2,4-DIONE", "inchikey": "RTYNJZNZHUXJGB-MCTJWZARSA-N", "inchi": "InChI=1S/C12H17NO3/c1-5-7(2)13-9(4)11-10(14)6-8(3)16-12(11)15/h6-7,13H,5H2,1-4H3/b11-9+/t7-/m0/s1", "smiles": "CC[C@H](C)N\\C(=C/1\\C(=O)OC(=CC1=O)C)\\C"}, {"compound_id": 3202475, "pref_name": "3,4-DICHLOROSTYRENE", "inchikey": "BJQFWAQRPATHTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2/c1-2-6-3-4-7(9)8(10)5-6/h2-5H,1H2", "smiles": "Clc1c(Cl)cc(C=C)cc1"}, {"compound_id": 3458207, "pref_name": "(Z)-2-(5-((6-((3,4-DIMETHOXYBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "UBAHMHSEICDXHK-JJFYIABZSA-N", "inchi": "InChI=1S/C25H21NO6S2/c1-30-20-8-4-16(10-21(20)31-2)14-32-19-7-6-17-9-15(3-5-18(17)12-19)11-22-24(29)26(13-23(27)28)25(33)34-22/h3-12H,13-14H2,1-2H3,(H,27,28)/b22-11-", "smiles": "COc1ccc(COc2ccc3cc(\\C=C\\4/SC(=S)N(CC(=O)O)C4=O)ccc3c2)cc1OC"}, {"compound_id": 3247934, "pref_name": "2,6-DIMETHYLBENZOIC ACID", "inchikey": "HCBHQDKBSKYGCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)", "smiles": "Cc1cccc(C)c1C(=O)O"}, {"compound_id": 3220233, "pref_name": "CYCLOOCTANE-1,2,4-TRIOL", "inchikey": "YVBCGAYPLVHGSK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O3/c9-6-3-1-2-4-7(10)8(11)5-6/h6-11H,1-5H2", "smiles": "OC1CCCCC(O)C(O)C1"}, {"compound_id": 3454223, "pref_name": "(R)-2-CYANO-N-((R)-1-(2,4-DICHLOROPHENYL)ETHYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "YEJGPFZQLRMXOI-BXKDBHETSA-N", "inchi": "InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12-/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)cc1Cl"}, {"compound_id": 3218115, "pref_name": "PRAMPINE", "inchikey": "WGQOUDPBYNQAPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO4/c1-3-19(22)24-13-18(14-7-5-4-6-8-14)20(23)25-17-11-15-9-10-16(12-17)21(15)2/h4-8,15-18H,3,9-13H2,1-2H3", "smiles": "CCC(=O)OCC(C(=O)OC1CC2CCC(C1)N2C)c3ccccc3"}, {"compound_id": 3443853, "pref_name": "3-(4'-METHOXYPHENYL)-1-[3-(4-METHYLPHENYL)-3,4-DIHYDRO-2H-BENZO[E][1,3]OXAZINE-6-YL]-PROPENONE", "inchikey": "OAZJHOKNNSPCFD-NTUHNPAUSA-N", "inchi": "InChI=1S/C25H23NO3/c1-18-3-9-22(10-4-18)26-16-21-15-20(8-14-25(21)29-17-26)24(27)13-7-19-5-11-23(28-2)12-6-19/h3-15H,16-17H2,1-2H3/b13-7+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc3OCN(Cc3c2)c4ccc(C)cc4)cc1"}, {"compound_id": 3250592, "pref_name": "2-FLUORO-4-NITROANISOLE", "inchikey": "XGMVTXUXZUPGGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6FNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3", "smiles": "COc1ccc(cc1F)[N+]([O-])=O"}, {"compound_id": 3434039, "pref_name": "METHYL 7-(3-PHENYLPROPANOYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "XRKPIEUXYYAJIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O3/c1-28-23(27)17-8-5-9-19-22(17)25-18-12-11-16(14-20(18)24-19)21(26)13-10-15-6-3-2-4-7-15/h2-9,11-12,14H,10,13H2,1H3", "smiles": "COC(=O)c1cccc2nc3cc(ccc3nc12)C(=O)CCc4ccccc4"}, {"compound_id": 3209255, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-BIS[(4-ETHYLPHENYL)AMINO]-", "inchikey": "DHIHFWLVDSRFDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N2O2/c1-3-19-11-15-21(16-12-19)31-25-9-5-7-23-27(25)29(33)24-8-6-10-26(28(24)30(23)34)32-22-17-13-20(4-2)14-18-22/h5-18,31-32H,3-4H2,1-2H3", "smiles": "CCc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(CC)cc4)c2C3=O)cc1"}, {"compound_id": 3433304, "pref_name": "5-AMINO-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(2-FLUORO-4-METHYLPHENYL)-8-NITRO-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "YQPHLJMPWMNNBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClFN6O2/c1-12-2-4-14(16(23)8-12)18-15(9-24)20(25)28-7-6-27(21(28)19(18)29(30)31)11-13-3-5-17(22)26-10-13/h2-5,8,10,18H,6-7,11,25H2,1H3", "smiles": "Cc1ccc(C2C(=C(N)N3CCN(Cc4ccc(Cl)nc4)C3=C2[N+](=O)[O-])C#N)c(F)c1"}, {"compound_id": 3447204, "pref_name": "METHYL 1-(2-(3,5-DICHLOROPHENYL)PROPAN-2-YL)-3-(2-FLUOROPHENYL)-4-METHYLENE-2-OXOPYRROLIDINE-3-CARBOXYLATE", "inchikey": "ACYIQGXGWMPDPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl2FNO3/c1-13-12-26(21(2,3)14-9-15(23)11-16(24)10-14)19(27)22(13,20(28)29-4)17-7-5-6-8-18(17)25/h5-11H,1,12H2,2-4H3", "smiles": "COC(=O)C1(C(=C)CN(C1=O)C(C)(C)c2cc(Cl)cc(Cl)c2)c3ccccc3F"}, {"compound_id": 3445771, "pref_name": "(3-(2-CHLOROPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(2-METHOXYPHENYL)METHANONE", "inchikey": "LPNBQTOUDZENSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O2S/c1-12-11-20(17(22)13-7-3-6-10-16(13)23-2)18(24)21(12)15-9-5-4-8-14(15)19/h3-11H,1-2H3", "smiles": "COc1ccccc1C(=O)N2C=C(C)N(C2=S)c3ccccc3Cl"}, {"compound_id": 2322038, "pref_name": "PROPIOMAZINE", "inchikey": "UVOIBTBFPOZKGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3", "smiles": "CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2"}, {"compound_id": 2320854, "pref_name": "MASUPIRDINE", "inchikey": "GWCYPEHWIZXYFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3", "smiles": "COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br"}, {"compound_id": 3459900, "pref_name": "7'-AMINO-1-(4-BROMOBUTYL)-2,2'-DIOXO-4'-THIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE", "inchikey": "WGRAHBGFFAATPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16BrN5O3S/c20-7-3-4-8-25-12-6-2-1-5-10(12)19(17(25)26)11(9-21)14(22)28-15-13(19)16(29)24-18(27)23-15/h1-2,5-6H,3-4,7-8,22H2,(H2,23,24,27,29)", "smiles": "NC1=C(C#N)C2(C(=O)N(CCCCBr)c3ccccc23)C4=C(NC(=O)NC4=S)O1"}, {"compound_id": 3217830, "pref_name": "ETHYL DL-THREONINATE HYDROCHLORIDE", "inchikey": "WHKKNTASOQMDMH-YKXIHYLHSA-N", "inchi": "InChI=1S/C6H13NO3/c1-3-10-6(9)5(7)4(2)8/h4-5,8H,3,7H2,1-2H3/t4-,5-/m0/s1", "smiles": "Cl.CCOC(=O)C(N)C(C)O"}, {"compound_id": 3213727, "pref_name": "IGANIDIPINE", "inchikey": "PAQYQSRXLHMIQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H38N4O6/c1-7-11-30-12-14-31(15-13-30)17-28(4,5)18-38-27(34)24-20(3)29-19(2)23(26(33)37-6)25(24)21-9-8-10-22(16-21)32(35)36/h7-10,16,23,25H,1,11-15,17-18H2,2-6H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCC(C)(C)CN3CCN(CC3)CC=C)C"}, {"compound_id": 3257367, "pref_name": "BUTANOIC ACID, 1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ESTER, ENDO-", "inchikey": "VIPNQHBVIDJXJE-SUNKGSAMSA-N", "inchi": "InChI=1S/C14H24O2/c1-5-6-12(15)16-11-9-10-7-8-14(11,4)13(10,2)3/h10-11H,5-9H2,1-4H3/t10-,11+,14+/m1/s1", "smiles": "CCCC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C"}, {"compound_id": 3434743, "pref_name": "METHYL 2,2-DIMETHYL-2H-CHROMENE-7-CARBOXYLATE ", "inchikey": "LDUOTBSWPTXPCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3/c1-13(2)7-6-9-4-5-10(12(14)15-3)8-11(9)16-13/h4-8H,1-3H3", "smiles": "COC(=O)c1ccc2C=CC(C)(C)Oc2c1"}, {"compound_id": 3197876, "pref_name": "1,6-DIHYDRO-4-HYDROXY-2-METHYL-6-OXONICOTINONITRILE", "inchikey": "OLTATMRIIFNCTG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6N2O2/c1-4-5(3-8)6(10)2-7(11)9-4/h2H,1H3,(H2,9,10,11)", "smiles": "N#CC=1C(O)=CC(=O)NC1C"}, {"compound_id": 2322195, "pref_name": "OCTAHYDROAMINOACRIDINE SUCCINATE", "inchikey": "SXNZJEKZKUJFLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2.C4H6O4/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;5-3(6)1-2-4(7)8/h1-8H2,(H2,14,15);1-2H2,(H,5,6)(H,7,8)", "smiles": "Nc1c2c(nc3c1CCCC3)CCCC2.O=C(O)CCC(=O)O"}, {"compound_id": 3448901, "pref_name": "2-IODO-N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]-BENZAMIDE", "inchikey": "YKEABKMMVKQLOD-YSQWDHOWSA-N", "inchi": "InChI=1S/C29H26INO8/c1-34-22-8-14(9-23(35-2)27(22)36-3)24-16-10-20-21(39-13-38-20)11-17(16)26(18-12-37-29(33)25(18)24)31-28(32)15-6-4-5-7-19(15)30/h4-11,18,24-26H,12-13H2,1-3H3,(H,31,32)/t18-,24+,25-,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4ccccc4I)c5cc6OCOc6cc25"}, {"compound_id": 3437488, "pref_name": "4-[4-(4-PYRIMIDIN-2-YL-PIPERAZIN-1-YL)-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "GOSBKVAESJPTEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20F3N11O/c28-27(29,30)20-14-18(7-6-17(20)15-31)36-23-37-25(41-12-10-40(11-13-41)24-32-8-3-9-33-24)39-26(38-23)42-22-19-4-1-2-5-21(19)34-16-35-22/h1-9,14,16H,10-13H2,(H,36,37,38,39)", "smiles": "FC(F)(F)c1cc(Nc2nc(Oc3ncnc4ccccc34)nc(n2)N5CCN(CC5)c6ncccn6)ccc1C#N"}, {"compound_id": 3258349, "pref_name": "4-BROMOBENZOPHENONE", "inchikey": "KEOLYBMGRQYQTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9BrO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H", "smiles": "Brc1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 2319402, "pref_name": "AVADOMIDE", "inchikey": "RSNPAKAFCAAMBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)", "smiles": "Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O"}, {"compound_id": 3258398, "pref_name": "9-OCTADECENAMIDE, N-[3-(DIMETHYLOXIDOAMINO)PROPYL]-, (9Z)-", "inchikey": "KNWLLDGCKIABQH-QXMHVHEDSA-N", "inchi": "InChI=1S/C23H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2,3)27/h11-12H,4-10,13-22H2,1-3H3,(H,24,26)/b12-11-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)NCCC[N+](C)(C)[O-]"}, {"compound_id": 3199906, "pref_name": "TRIBUTYL BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "RJIFVNWOLLIBJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30O6/c1-4-7-12-25-19(22)16-10-11-17(20(23)26-13-8-5-2)18(15-16)21(24)27-14-9-6-3/h10-11,15H,4-9,12-14H2,1-3H3", "smiles": "CCCCOC(=O)c1cc(C(=O)OCCCC)c(cc1)C(=O)OCCCC"}, {"compound_id": 3431096, "pref_name": "(E)-N'-(2-BROMOBENZYLIDENE)ISONICOTINOHYDRAZIDE ", "inchikey": "CUHHRVJRPCXTDE-CXUHLZMHSA-N", "inchi": "InChI=1S/C13H10BrN3O/c14-12-4-2-1-3-11(12)9-16-17-13(18)10-5-7-15-8-6-10/h1-9H,(H,17,18)/b16-9+", "smiles": "Brc1ccccc1\\C=N\\NC(=O)c2ccncc2"}, {"compound_id": 3248817, "pref_name": "3-AMINO-4-HYDROXY-N-(2-METHOXYETHYL)BENZENE-1-SULFONAMIDE--HYDROGEN CHLORIDE (1/1)", "inchikey": "OBKGPHQISCCCIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O4S/c1-15-5-4-11-16(13,14)7-2-3-9(12)8(10)6-7/h2-3,6,11-12H,4-5,10H2,1H3", "smiles": "COCCNS(=O)(=O)c1ccc(O)c(N)c1"}, {"compound_id": 3243311, "pref_name": "ISOCYANATOCYCLOHEXANE", "inchikey": "KQWGXHWJMSMDJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2", "smiles": "C1CCC(CC1)N=C=O"}, {"compound_id": 2321190, "pref_name": "ZINC ION", "inchikey": "PTFCDOFLOPIGGS-UHFFFAOYSA-N", "inchi": "InChI=1S/Zn/q+2", "smiles": "[Zn+2]"}, {"compound_id": 3259211, "pref_name": "FR145237", "inchikey": "GJRPAGNTTAPJCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)", "smiles": "CC1=CC2=C(C=C1)OC(=C2C3=CC=C(C=C3)Cl)CN(CC4=CC=CC=C4)C(=O)NC5=C(C=C(C=C5F)F)F"}, {"compound_id": 3203991, "pref_name": "HEPTA-4,6-DIEN-2-ONE", "inchikey": "RYERNMBUXSIYLX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O/c1-3-4-5-6-7(2)8/h3-5H,1,6H2,2H3", "smiles": "O=C(C)CC=CC=C"}, {"compound_id": 3249374, "pref_name": "1H-1,2,4-TRIAZOLE-1-ETHANOL, ?-[(4-CHLOROPHENYL)METHYLENE]-?-(1,1-DIMETHYLETHYL)-, (?S,?E)-", "inchikey": "YNWVFADWVLCOPU-MAUPQMMJSA-N", "inchi": "InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1", "smiles": "CC(C)(C)[C@H](O)C(=C/c1ccc(Cl)cc1)n2cncn2;CC(C)(C)[C@H](O)C(=C/C1=CC=C(Cl)C=C1)N1C=NC=N1"}, {"compound_id": 3457526, "pref_name": "2-(8-METHOXY-2-OXO-2H-CHROMEN-3-YL)-9-METHYL-5HCHROMENO[4,3-B]PYRIDIN-5-ONE", "inchikey": "CGZIATLZUGOURN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15NO5/c1-12-6-9-18-16(10-12)20-14(22(25)28-18)7-8-17(24-20)15-11-13-4-3-5-19(27-2)21(13)29-23(15)26/h3-11H,1-2H3", "smiles": "COc1cccc2C=C(C(=O)Oc12)c3ccc4C(=O)Oc5ccc(C)cc5c4n3"}, {"compound_id": 3443945, "pref_name": 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"(E,Z)-1,1,1-TRIFLUOROICOSA-5,15-DIEN-2-ONE", "inchikey": "ZGZRIICZPCUMBS-IYUNJCAYSA-N", "inchi": "InChI=1S/C20H33F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20(21,22)23/h5-6,15-16H,2-4,7-14,17-18H2,1H3/b6-5-,16-15+", "smiles": "CCCC\\C=C/CCCCCCCC\\C=C\\CCC(=O)C(F)(F)F"}, {"compound_id": 3241709, "pref_name": "METHYL HEPTADECANOATE", "inchikey": "HUEBIMLTDXKIPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3433684, "pref_name": "N-(16-OXOAZACYCLOHEXADECAN-5-YL)-1-PHENYLMETHANESULFONAMIDE", "inchikey": "NZTMPMAWIYHBHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H36N2O3S/c25-22-17-11-6-4-2-1-3-5-10-15-21(16-12-18-23-22)24-28(26,27)19-20-13-8-7-9-14-20/h7-9,13-14,21,24H,1-6,10-12,15-19H2,(H,23,25)", "smiles": "O=C1CCCCCCCCCCC(CCCN1)NS(=O)(=O)Cc2ccccc2"}, {"compound_id": 3242544, "pref_name": "3-(1-ETHOXYETHOXY)-3,7-DIMETHYLOCT-1-ENE", "inchikey": "IJOLRHXMJRNZNP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-7-14(6,11-9-10-12(3)4)16-13(5)15-8-2/h7,12-13H,1,8-11H2,2-6H3", "smiles": "O(CC)C(OC(C=C)(C)CCCC(C)C)C"}, {"compound_id": 3241280, "pref_name": "EBALZOTAN", "inchikey": "UEAKCKJAKUFIQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30N2O2/c1-6-10-21(14(4)5)15-11-17-16(19(22)20-13(2)3)8-7-9-18(17)23-12-15/h7-9,13-15H,6,10-12H2,1-5H3,(H,20,22)", "smiles": "CCCN(C(C)C)C1COc2cccc(C(=O)NC(C)C)c2C1"}, {"compound_id": 3248133, "pref_name": "METHYLENEBIS[(2-METHYL-4,1-CYCLOHEXANEDIYL)IMINOCARBONYLOXY(1-METHYL-2,1-ETHANEDIYL)] DIACRYLATE", "inchikey": "PEZCIMHTNYHOSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C29H46N2O8/c1-7-25(32)38-21(5)17-36-27(34)30-24-13-12-23(15-19(24)3)16-29(14-10-9-11-20(29)4)31-28(35)37-18-22(6)39-26(33)8-2/h7-8,19-24H,1-2,9-18H2,3-6H3,(H,30,34)(H,31,35)", "smiles": "O=C(OC(C)COC(=O)NC1CCC(CC1C)CC2(NC(=O)OCC(OC(=O)C=C)C)CCCCC2C)C=C"}, {"compound_id": 3229199, "pref_name": "2-AMINO-6-HYDROXY-1H-PYRIMIDIN-4-ONE", "inchikey": "BTYNVOQLMBUUMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9)", "smiles": "Nc1nc(O)cc(=O)[nH]1"}, {"compound_id": 3438960, "pref_name": "ETHYL 2-[3-(4,5-DIHYDROTHIAZOL-2-YL)AMINO-6-OXO-1,6-DIHYDROPYRIDAZIN-1-YL]ACETATE", "inchikey": "PLOIBVGGFHTRLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4O3S/c1-2-18-10(17)7-15-9(16)4-3-8(14-15)13-11-12-5-6-19-11/h3-4H,2,5-7H2,1H3,(H,12,13,14)", "smiles": "CCOC(=O)CN1N=C(NC2=NCCS2)C=CC1=O"}, {"compound_id": 3204221, "pref_name": "1,4-DIHYDRO-2H-ISOQUINOLIN-3-ONE", "inchikey": "MGZGPQCRWVOGFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-4H,5-6H2,(H,10,11)", "smiles": "O=C1Cc2c(CN1)cccc2"}, {"compound_id": 3203220, "pref_name": "(3Z)-HEX-3-EN-1-YL HEXANOATE", "inchikey": "RGACQXBDYBCJCY-ALCCZGGFSA-N", "inchi": "InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-", "smiles": "CCCCCC(=O)OCCC=C/CC"}, {"compound_id": 3459029, "pref_name": "1-(4-BROMOPHENYL)ETHYLIDENE-4-PHENYLTHIOSEMICARBAZIDE", "inchikey": "VFWXTVKYTDZZQO-WQRHYEAKSA-N", "inchi": "InChI=1S/C15H14BrN3S/c1-11(12-7-9-13(16)10-8-12)18-19-15(20)17-14-5-3-2-4-6-14/h2-10H,1H3,(H2,17,19,20)/b18-11-", "smiles": "C\\C(=N\\NC(=S)Nc1ccccc1)\\c2ccc(Br)cc2"}, {"compound_id": 3259353, "pref_name": "CHOLESTANE-3BETA,5ALPHA,6BETA-TRIOL", "inchikey": "YMMFNKXZULYSOQ-RUXQDQFYSA-N", "inchi": "InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3256457, "pref_name": "METHYL (RS)-2-[4-(2,4-DICHLOROPHENOXY)PHENOXY]PROPIONATE", "inchikey": "BACHBFVBHLGWSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3", "smiles": "COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3436768, "pref_name": "6-(3,4-DIMETHOXYPHENYL)-1-ETHYL-4-(1-METHYL-1H-PYRROL-2-YL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "MIFWESZJLNPAOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O3/c1-5-24-18(14-8-9-19(26-3)20(11-14)27-4)12-15(16(13-22)21(24)25)17-7-6-10-23(17)2/h6-12H,5H2,1-4H3", "smiles": "CCN1C(=O)C(=C(C=C1c2ccc(OC)c(OC)c2)c3cccn3C)C#N"}, {"compound_id": 3247453, "pref_name": "IOSEFAMIC ACID", "inchikey": "RXUVYYAWLAIABB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28I6N4O8/c1-35-25(41)13-17(29)15(27(43)44)21(33)23(19(13)31)37-11(39)9-7-5-3-4-6-8-10-12(40)38-24-20(32)14(26(42)36-2)18(30)16(22(24)34)28(45)46/h3-10H2,1-2H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40)(H,43,44)(H,45,46)", "smiles": "CNC(=O)c1c(I)c(NC(=O)CCCCCCCCC(=O)Nc2c(I)c(C(O)=O)c(I)c(c2I)C(=O)NC)c(I)c(C(O)=O)c1I"}, {"compound_id": 3428971, "pref_name": "9-CYCLOBUTYLMETHYL-2-FLUORO-8-(3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE ", "inchikey": "ACZRRCKWISPLBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24FN5O3/c1-27-13-7-12(8-14(28-2)17(13)29-3)9-15-23-16-18(22)24-20(21)25-19(16)26(15)10-11-5-4-6-11/h7-8,11H,4-6,9-10H2,1-3H3,(H2,22,24,25)", "smiles": "COc1cc(Cc2nc3c(N)nc(F)nc3n2CC4CCC4)cc(OC)c1OC"}, {"compound_id": 3256993, "pref_name": "METHYL(2-{5-[(PYRROLIDINE-1-SULFONYL)METHYL]-1H-INDOL-3-YL}ETHYL)AMINE", "inchikey": "IREINZNGILEJRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3O2S/c1-17-7-6-14-11-18-16-5-4-13(10-15(14)16)12-22(20,21)19-8-2-3-9-19/h4-5,10-11,17-18H,2-3,6-9,12H2,1H3", "smiles": "CNCCc1c[nH]c2ccc(cc12)CS(=O)(=O)N1CCCC1"}, {"compound_id": 3241977, "pref_name": "C.I. ACID YELLOW 36, MONOSODIUM SALT", "inchikey": "NYGZLYXAPMMJTE-ANVLNOONSA-M", "inchi": "InChI=1S/C18H15N3O3S/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14/h1-13,19H,(H,22,23,24)/b21-20+", "smiles": "[Na+].[O-]S(=O)(=O)c1cccc(c1)N=Nc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 2131955, "pref_name": "FLORTAUCIPIR F 18", "inchikey": "GETAAWDSFUCLBS-SJPDSGJFSA-N", "inchi": "InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H/i17-1", "smiles": "[18F]c1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1"}, {"compound_id": 3259855, "pref_name": "CARPROPAMID", "inchikey": "RXDMAYSSBPYBFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c1ccc(Cl)cc1"}, {"compound_id": 3233173, "pref_name": "1-BICYCLO[2.2.1]HEPT-2-YLETHAN-1-ONE", "inchikey": "NDZIFIKZHLSCFR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O/c1-6(10)9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3", "smiles": "O=C(C)C1CC2CCC1C2"}, {"compound_id": 3222783, "pref_name": "2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-N-[4-[[[(4-CYANOPHENYL)AMINO]CARBONYL]AMINO]-2,5-DIHYDROXYPHENYL]HEXANAMIDE", "inchikey": "KYAFNVWMCCXQQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C36H46N4O5/c1-8-11-12-32(45-31-18-15-24(35(4,5)9-2)19-26(31)36(6,7)10-3)33(43)39-27-20-30(42)28(21-29(27)41)40-34(44)38-25-16-13-23(22-37)14-17-25/h13-21,32,41-42H,8-12H2,1-7H3,(H,39,43)(H2,38,40,44)", "smiles": "N#CC1=CC=C(C=C1)NC(=O)NC2=CC(O)=C(C=C2O)NC(=O)C(OC3=CC=C(C=C3C(C)(C)CC)C(C)(C)CC)CCCC"}, {"compound_id": 3258821, "pref_name": "THIOCARBONIC ACID, ANHYDROSULPHIDE WITH METHYL THIOHYPOCHLORITE", "inchikey": "TXJXPZVVSLAQOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3ClO2S/c1-5-2(4)6-3/h1H3", "smiles": "COC(=O)SCl"}, {"compound_id": 3244018, "pref_name": "NONANOIC ACID, OXYDI-2,1-ETHANEDIYL ESTER", "inchikey": "RTGQGAXEHFZMBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O5/c1-3-5-7-9-11-13-15-21(23)26-19-17-25-18-20-27-22(24)16-14-12-10-8-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCC"}, {"compound_id": 3433095, "pref_name": "3-(3,4-DICHLOROPHENYL)-1-(2-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "YBZYMEZXLCFTRZ-VQHVLOKHSA-N", "inchi": "InChI=1S/C16H12Cl2O2/c1-20-16-5-3-2-4-12(16)15(19)9-7-11-6-8-13(17)14(18)10-11/h2-10H,1H3/b9-7+", "smiles": "COc1ccccc1C(=O)\\C=C\\c2ccc(Cl)c(Cl)c2"}, {"compound_id": 2324103, "pref_name": "SETIPIPRANT", "inchikey": "IHAXLPDVOWLUOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)", "smiles": "O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2"}, {"compound_id": 3442924, "pref_name": "8-AMINO-3-(2-AMINO-1,6-DIMETHYLPYRIMIDIN-1-IUM-4-YLAMINO)-5-METHYL-6-P-TOLYLPHENANTHRIDINIUM", "inchikey": "QBDZPNAHVITZAQ-UHFFFAOYSA-P", "inchi": "InChI=1S/C27H26N6/c1-16-5-7-18(8-6-16)26-23-14-19(28)9-11-21(23)22-12-10-20(15-24(22)33(26)4)30-25-13-17(2)32(3)27(29)31-25/h5-15,29H,28H2,1-4H3/p+2", "smiles": "Cc1ccc(cc1)c2c3cc(N)ccc3c4ccc(Nc5cc(C)[n+](C)c(N)n5)cc4[n+]2C"}, {"compound_id": 3446266, "pref_name": "3-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZIN-2(4H)-YL)PHENYL)-1-MESITYLPROP-2-EN-1-ONE", "inchikey": "CSUFDZIIWKRFEN-NTCAYCPXSA-N", "inchi": "InChI=1S/C29H27N3O3S/c1-18-16-19(2)27(20(3)17-18)25(33)15-12-22-10-13-23(14-11-22)32-21(4)29-28(30-32)24-8-6-7-9-26(24)36(34,35)31(29)5/h6-17H,1-5H3/b15-12+", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(\\C=C\\C(=O)c5c(C)cc(C)cc5C)cc4"}, {"compound_id": 3228880, "pref_name": "5,7-DIMETHYL-1,8-NAPHTHYRIDIN-2(1H)-ONE", "inchikey": "MSEDGUHRFPAFFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O/c1-6-5-7(2)11-10-8(6)3-4-9(13)12-10/h3-5H,1-2H3,(H,11,12,13)", "smiles": "Cc1nc2c(ccc(=O)[nH]2)c(C)c1"}, {"compound_id": 2323635, "pref_name": "DABIGATRAN", "inchikey": "YBSJFWOBGCMAKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)", "smiles": "Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21"}, {"compound_id": 3232932, "pref_name": "1,2-DIHYDRO-1,5-DIMETHYL-2-(P-TOLYL)-3H-PYRAZOL-3-ONE", "inchikey": "CSVSLJZHBKTVNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O/c1-9-4-6-11(7-5-9)14-12(15)8-10(2)13(14)3/h4-8H,1-3H3", "smiles": "Cn1n(c(=O)cc1C)c1ccc(C)cc1"}, {"compound_id": 3256342, "pref_name": "BIS(2-BUTOXYETHYL) PHTHALATE", "inchikey": "CMCJNODIWQEOAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3", "smiles": "CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC"}, {"compound_id": 3205755, "pref_name": "PHENANTHRIDIN-6(5H)-ONE", "inchikey": "RZFVLEJOHSLEFR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)", "smiles": "O=C1NC=2C=CC=CC2C=3C=CC=CC13"}, {"compound_id": 3433467, "pref_name": "(1S,4S,5R,9R,13R)-5,9-DIMETHYL-14-METHYLIDENE-N-PHENYLTETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADEC-10-ENE-5-CARBOXAMIDE", "inchikey": "FFCQIKOFUYAXSA-YPTBUCPKSA-N", "inchi": "InChI=1S/C26H33NO/c1-18-16-26-15-12-21-24(2,22(26)11-10-19(18)17-26)13-7-14-25(21,3)23(28)27-20-8-5-4-6-9-20/h4-6,8-9,11,19,21H,1,7,10,12-17H2,2-3H3,(H,27,28)/t19?,21-,24+,25+,26+/m0/s1", "smiles": "C[C@]1(CCC[C@]2(C)[C@@H]1CC[C@@]34C[C@H](CC=C23)C(=C)C4)C(=O)Nc5ccccc5"}, {"compound_id": 3206575, "pref_name": "2,5'-DICHLORO-2',4'-DISULPHAMOYLACETANILIDE", "inchikey": "XEEYAFHGPWRLAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Cl2N3O5S2/c9-3-8(14)13-5-1-4(10)6(19(11,15)16)2-7(5)20(12,17)18/h1-2H,3H2,(H,13,14)(H2,11,15,16)(H2,12,17,18)", "smiles": "NS(=O)(=O)c1cc(c(Cl)cc1NC(=O)CCl)S(=O)(=O)N"}, {"compound_id": 2318659, "pref_name": "RO-6870810", "inchikey": "PKQXLRYFPSZKDU-QFIPXVFZSA-N", "inchi": "InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1", "smiles": "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2"}, {"compound_id": 3242225, "pref_name": "BENZENE, 2-ETHOXY-1-METHYL-4-(1-METHYLETHYL)-", "inchikey": "DOTAGKFIHPPPTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-5-13-12-8-11(9(2)3)7-6-10(12)4/h6-9H,5H2,1-4H3", "smiles": "CCOc1c(C)ccc(c1)C(C)C"}, {"compound_id": 3454198, "pref_name": "2-BUTOXY-2-(3-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-N-METHYLACETAMIDE", "inchikey": "ADQGUKGTGMVQNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29NO3/c1-5-6-12-25-21(22(24)23-4)19-9-7-8-18(14-19)15-26-20-13-16(2)10-11-17(20)3/h7-11,13-14,21H,5-6,12,15H2,1-4H3,(H,23,24)", "smiles": "CCCCOC(C(=O)NC)c1cccc(COc2cc(C)ccc2C)c1"}, {"compound_id": 3211012, "pref_name": "3-THIENYLACETONITRILE", "inchikey": "GWZCLMWEJWPFFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2", "smiles": "N#CCc1cscc1"}, {"compound_id": 3205498, "pref_name": "1,3,4-TRICHLORODIBENZOFURAN", "inchikey": "FIPOITUDJFQRRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-7-5-8(14)11(15)12-10(7)6-3-1-2-4-9(6)16-12/h1-5H", "smiles": "ClC1=C2C3=CC=CC=C3OC2=C(Cl)C(Cl)=C1"}, {"compound_id": 3211094, "pref_name": "PENTADECYLAMINE", "inchikey": "JPZYXGPCHFZBHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCCN"}, {"compound_id": 3459881, "pref_name": "2-(2-CHLOROBENZYLIDENE)-7-METHYL-5-(4-NITROPHENYL)-3-OXO-2,3-DIHYDRO-5HTHIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLIC ACID(4-FLUOROPHENYL)AMIDE", "inchikey": "BFWRJVSGOBBDFH-HYARGMPZSA-N", "inchi": "InChI=1S/C27H18ClFN4O4S/c1-15-23(25(34)31-19-10-8-18(29)9-11-19)24(16-6-12-20(13-7-16)33(36)37)32-26(35)22(38-27(32)30-15)14-17-4-2-3-5-21(17)28/h2-14,24H,1H3,(H,31,34)/b22-14+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccccc3Cl)\\C2=O)c4ccc(cc4)[N+](=O)[O-])C(=O)Nc5ccc(F)cc5"}, {"compound_id": 2124976, "pref_name": "PHENYTOIN", "inchikey": "CXOFVDLJLONNDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)", "smiles": "O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1"}, {"compound_id": 3206263, "pref_name": "METHYL 3,5-DINITROBENZOATE", "inchikey": "POGCCFLNFPIIGW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3", "smiles": "O=C(OC)C=1C=C(C=C(C1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3237297, "pref_name": "BENZENEMETHANOL, 4-AMINO-.ALPHA.,.ALPHA.-BIS(4-AMINOPHENYL)-", "inchikey": "KRVRUAYUNOQMOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H,20-22H2", "smiles": "Nc1ccc(cc1)C(O)(c1ccc(N)cc1)c1ccc(N)cc1"}, {"compound_id": 3221443, "pref_name": "ALACHLOR", "inchikey": "XCSGPAVHZFQHGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3", "smiles": "CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl"}, {"compound_id": 3236315, "pref_name": "3,4-METHYLENEDIOXYMETHAMPHETAMINE (MDMA)", "inchikey": "SHXWCVYOXRDMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3", "smiles": "CNC(C)CC1=CC2=C(OCO2)C=C1"}, {"compound_id": 3442486, "pref_name": "5-((6-CHLOROPYRIDIN-3-YL)METHOXY)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "OWPLBNYGYPTRQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19Cl2N5O3/c20-16-4-1-13(9-22-16)11-24-7-8-25-18(6-3-15(19(24)25)26(27)28)29-12-14-2-5-17(21)23-10-14/h1-2,4-5,9-10,18H,3,6-8,11-12H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(CC1)OCc4ccc(Cl)nc4"}, {"compound_id": 3212803, "pref_name": "4-ISOPROPENYLCYCLOHEX-1-EN-1-YLMETHANOL", "inchikey": "NDTYTMIUWGWIMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3", "smiles": "CC(=C)C1CCC(=CC1)CO"}, {"compound_id": 3256682, "pref_name": "(2E)-2-DECENAL", "inchikey": "MMFCJPPRCYDLLZ-CMDGGOBGSA-N", "inchi": "InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+", "smiles": "CCCCCCCC=CC=O"}, {"compound_id": 3203363, "pref_name": "OCTADECANAMIDE, N,N'-1,2-ETHANEDIYLBIS[N-ETHYL-", "inchikey": "SBNDFCBFYATLME-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H84N2O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)43(7-3)39-40-44(8-4)42(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h5-40H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(CC)CCN(CC)C(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3429489, "pref_name": "(S)-2-(5-(3-(2-METHOXY-4-METHYLPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "FUAUMTGROOJWPA-KRWDZBQOSA-N", "inchi": "InChI=1S/C22H26O5/c1-15-4-9-20(21(12-15)25-2)27-11-3-10-26-18-7-8-19-16(13-18)5-6-17(19)14-22(23)24/h4,7-9,12-13,17H,3,5-6,10-11,14H2,1-2H3,(H,23,24)/t17-/m0/s1", "smiles": "COc1cc(C)ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2"}, {"compound_id": 3195646, "pref_name": "1-(1-BROMOETHYL)-4-CHLOROBENZENE", "inchikey": "JYQIUMNHRQYUHC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8BrCl/c1-6(9)7-2-4-8(10)5-3-7/h2-6H,1H3", "smiles": "ClC1=CC=C(C=C1)C(Br)C"}, {"compound_id": 3239840, "pref_name": "10-UNDECEN-2-ONE", "inchikey": "FJHNSGVMPSITEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-3-4-5-6-7-8-9-10-11(2)12/h3H,1,4-10H2,2H3", "smiles": "CC(=O)CCCCCCCC=C"}, {"compound_id": 3216435, "pref_name": "ISONONYL ISOTRIDECYL PHTHALATE", "inchikey": "NFBXHPAYXLXNTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H50O4/c1-25(2)19-13-9-7-5-6-8-11-17-23-33-29(31)27-21-15-16-22-28(27)30(32)34-24-18-12-10-14-20-26(3)4/h15-16,21-22,25-26H,5-14,17-20,23-24H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C"}, {"compound_id": 3257446, "pref_name": "1,1'-OXYBIS(ETHYLBENZENE)", "inchikey": "AMOYMEBHYUTMKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2", "smiles": "C(Cc1ccccc1)OCCc2ccccc2"}, {"compound_id": 2126104, "pref_name": "CABOTEGRAVIR", "inchikey": "WCWSTNLSLKSJPK-LKFCYVNXSA-N", "inchi": "InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1", "smiles": "C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12"}, {"compound_id": 3452687, "pref_name": "2-(4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZAMIDO)ETHYL 2-PROPYLPENTANOATE", "inchikey": "HWMIOAGWGAIRDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H44N2O4/c1-7-9-22(10-8-2)28(35)33-19-20-38-30(37)24-13-11-23(12-14-24)29(36)34-25-15-16-26-27(21-25)32(5,6)18-17-31(26,3)4/h11-16,21-22H,7-10,17-20H2,1-6H3,(H,33,35)(H,34,36)", "smiles": "CCCC(CCC)C(=O)NCCOC(=O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C"}, {"compound_id": 3443360, "pref_name": "2-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)-N-(5-4-CHLOROPHENYL-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "JNBTXWKHPDYFOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN4O3S2/c14-7-3-1-6(2-4-7)11-17-18-12(23-11)15-9(19)5-8-10(20)16-13(21)22-8/h1-4,8H,5H2,(H,15,18,19)(H,16,20,21)", "smiles": "Clc1ccc(cc1)c2nnc(NC(=O)CC3SC(=O)NC3=O)s2"}, {"compound_id": 3430372, "pref_name": "O-ACETYLURSOLIC ACID", "inchikey": "PHFUCJXOLZAQNH-OTMOLZNZSA-N", "inchi": "InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O"}, {"compound_id": 3427881, "pref_name": "1-(2,6-DICHLORO-PHENYL)-5-(2,4-DIFLUORO-PHENYL)-7-METHOXY-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "FCDOVDMDLZRXCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Cl2F2N2O2/c1-29-12-8-14(13-6-5-11(24)7-18(13)25)15-10-26-21(28)27(19(15)9-12)20-16(22)3-2-4-17(20)23/h2-9H,10H2,1H3,(H,26,28)", "smiles": "COc1cc2N(C(=O)NCc2c(c1)c3ccc(F)cc3F)c4c(Cl)cccc4Cl"}, {"compound_id": 3195096, "pref_name": "5-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-[4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]-1H-PYRAZOL-4-YL]AZO]-2,4-DIMETHOXYBENZENESULPHONIC ACID", "inchikey": "FFCPQIVLISKGAB-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22N4O12S3/c1-12-19(22-21-15-10-18(38(28,29)30)17(35-3)11-16(15)34-2)20(25)24(23-12)13-4-6-14(7-5-13)37(26,27)9-8-36-39(31,32)33/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33)", "smiles": "O=C1N(N=C(C)C1N=NC=2C=C(C(OC)=CC2OC)S(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O"}, {"compound_id": 3455604, "pref_name": "5-(3-BENZYLOXYPHENYL)-1-BUTYLIMIDAZOLE", "inchikey": "LFPSOJONIMUQOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O/c1-2-3-12-22-16-21-14-20(22)18-10-7-11-19(13-18)23-15-17-8-5-4-6-9-17/h4-11,13-14,16H,2-3,12,15H2,1H3", "smiles": "CCCCn1cncc1c2cccc(OCc3ccccc3)c2"}, {"compound_id": 3243523, "pref_name": "7H-BENZ[DE]ANTHRACEN-7-ONE, 3,3'-THIOBIS-", "inchikey": "LCZJUUYGFMLYCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H18O2S/c35-33-23-9-3-1-7-19(23)21-15-17-29(25-11-5-13-27(33)31(21)25)37-30-18-16-22-20-8-2-4-10-24(20)34(36)28-14-6-12-26(30)32(22)28/h1-18H", "smiles": "O=C1c2ccccc2c2c3c1cccc3c(Sc1c3cccc4C(=O)c5ccccc5c(cc1)c34)cc2"}, {"compound_id": 3214316, "pref_name": "FIROCOXIB", "inchikey": "FULAPETWGIGNMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3", "smiles": "CC1(C(=C(C(=O)O1)OCC2CC2)C3=CC=C(C=C3)S(=O)(=O)C)C"}, {"compound_id": 3202581, "pref_name": "1,2-ETHANEDIOL, 1-PHENYL-, 2-ACETATE", "inchikey": "QGJIFOZQMCBQIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3", "smiles": "CC(=O)OCC(O)c1ccccc1"}, {"compound_id": 3427838, "pref_name": "N,N'-(9-OXO-9H-FLUORENE-2,7-DIYL)BIS(3-(DIETHYLAMINO)PROPANAMIDE) ", "inchikey": "LXKAADAEWLMNAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N4O3/c1-5-30(6-2)15-13-25(32)28-19-9-11-21-22-12-10-20(18-24(22)27(34)23(21)17-19)29-26(33)14-16-31(7-3)8-4/h9-12,17-18H,5-8,13-16H2,1-4H3,(H,28,32)(H,29,33)", "smiles": "CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c3cc(NC(=O)CCN(CC)CC)ccc23"}, {"compound_id": 3210240, "pref_name": "4-ISOPROPYL-5,5-DIMETHYL-2-(1-PHENYLETHYL)-1,3-DIOXANE", "inchikey": "CPWDBSWFAGSNKH-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O2/c1-12(2)15-17(4,5)11-18-16(19-15)13(3)14-9-7-6-8-10-14/h6-10,12-13,15-16H,11H2,1-5H3", "smiles": "O1CC(C)(C)C(OC1C(C=2C=CC=CC2)C)C(C)C"}, {"compound_id": 3440750, "pref_name": "1-(PYRIDIN-3-YL)PROPANE-2,2-DIYLDIPHOSPHONIC ACID", "inchikey": "AUWBOVXURPIQQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO6P2/c1-8(16(10,11)12,17(13,14)15)5-7-3-2-4-9-6-7/h2-4,6H,5H2,1H3,(H2,10,11,12)(H2,13,14,15)", "smiles": "CC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)O"}, {"compound_id": 3224435, "pref_name": "1,1',3,3'-TETRAMETHYLDIBUTYLAMINE", "inchikey": "WNOMKCAADBZQOV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27N/c1-9(2)7-11(5)13-12(6)8-10(3)4/h9-13H,7-8H2,1-6H3", "smiles": "N(C(C)CC(C)C)C(C)CC(C)C"}, {"compound_id": 3250067, "pref_name": "2-(HEPTYLOXY)-3-METHYLCYCLOPENT-2-EN-1-ONE", "inchikey": "DTNSBJIEHMLBJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-3-4-5-6-7-10-15-13-11(2)8-9-12(13)14/h3-10H2,1-2H3", "smiles": "CCCCCCCOC1=C(C)CCC1=O"}, {"compound_id": 3232565, "pref_name": "1,3-BIS(BROMOMETHYL)-1,1,3,3-TETRAMETHYLDISILOXANE", "inchikey": "UPKHMNVQWIFQBW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16Br2OSi2/c1-10(2,5-7)9-11(3,4)6-8/h5-6H2,1-4H3", "smiles": "BrC[Si](O[Si](C)(C)CBr)(C)C"}, {"compound_id": 3207118, "pref_name": "DICHLOROBIS(TRICHLOROMETHYL)SILANE", "inchikey": "DCAHYUQEYDTBOH-UHFFFAOYSA-N", "inchi": "InChI=1/C2Cl8Si/c3-1(4,5)11(9,10)2(6,7)8", "smiles": "ClC(Cl)(Cl)[Si](Cl)(Cl)C(Cl)(Cl)Cl"}, {"compound_id": 2320172, "pref_name": "PRAZIQUANTEL, (R)-", "inchikey": "FSVJFNAIGNNGKK-KRWDZBQOSA-N", "inchi": "InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1", "smiles": "O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1"}, {"compound_id": 2128513, "pref_name": "TP-3654", "inchikey": "XRNVABDYQLHODA-JCNLHEQBSA-N", "inchi": "InChI=1S/C22H25F3N4O/c1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28)/t15-,17-", "smiles": "CC(C)(O)[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1"}, {"compound_id": 3433942, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL ETHYL CARBONATE", "inchikey": "KRNJUNIRSNODJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrClF3N2O3/c1-2-25-15(24)26-8-23-13(9-3-5-10(18)6-4-9)11(7-22)12(17)14(23)16(19,20)21/h3-6H,2,8H2,1H3", "smiles": "CCOC(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3229015, "pref_name": "5-AMINO-O-XYLENE-4-SULPHONIC ACID", "inchikey": "XROQUIUUGKYCQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3S/c1-5-3-7(9)8(4-6(5)2)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)", "smiles": "Cc1c(C)cc(c(N)c1)S(=O)(=O)O"}, {"compound_id": 3446404, "pref_name": "ETHYL 2-(5-(4-FLUOROBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "XNZWDVBVCGRABT-XFFZJAGNSA-N", "inchi": "InChI=1S/C14H12FNO4S/c1-2-20-12(17)8-16-13(18)11(21-14(16)19)7-9-3-5-10(15)6-4-9/h3-7H,2,8H2,1H3/b11-7-", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C/c2ccc(F)cc2)\\C1=O"}, {"compound_id": 2321465, "pref_name": "GSK-1059615", "inchikey": "QDITZBLZQQZVEE-YBEGLDIGSA-N", "inchi": "InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10-", "smiles": "O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1"}, {"compound_id": 3251450, "pref_name": "TRIS(OXIRANYLMETHYL) BENZENE-1,3,5-TRICARBOXYLATE", "inchikey": "UNTJEZNVLMAXQI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18O9/c19-16(25-7-13-4-22-13)10-1-11(17(20)26-8-14-5-23-14)3-12(2-10)18(21)27-9-15-6-24-15/h1-3,13-15H,4-9H2", "smiles": "O=C(OCC1OC1)C=2C=C(C=C(C2)C(=O)OCC3OC3)C(=O)OCC4OC4"}, {"compound_id": 3209822, "pref_name": "1'(OR 2')-(CINNAMYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "IZMVXNJRIXIGGM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H13N3O/c19-15(14-8-11-16-12-9-14)18-17-10-4-7-13-5-2-1-3-6-13/h1-12H,(H,18,19)", "smiles": "O=C(NN=CC=CC=1C=CC=CC1)C=2C=CN=CC2"}, {"compound_id": 3211952, "pref_name": "DIISOTRIDECYL HYDROGEN PHOSPHATE", "inchikey": "GMPXNGPHBIHLON-UHFFFAOYSA-N", "inchi": "InChI=1/C26H55O4P/c1-25(2)21-17-13-9-5-7-11-15-19-23-29-31(27,28)30-24-20-16-12-8-6-10-14-18-22-26(3)4/h25-26H,5-24H2,1-4H3,(H,27,28)", "smiles": "O=P(O)(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C"}, {"compound_id": 3459177, "pref_name": "3-(5-(2-HYDROXYBENZOYL)PYRIDIN-2-YL)COUMARIN", "inchikey": "VAMZHXJNVXTEFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13NO4/c23-18-7-3-2-6-15(18)20(24)14-9-10-17(22-12-14)16-11-13-5-1-4-8-19(13)26-21(16)25/h1-12,23H", "smiles": "Oc1ccccc1C(=O)c2ccc(nc2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3429936, "pref_name": "METHYL SORBATE", "inchikey": "KWKVAGQCDSHWFK-VNKDHWASSA-N", "inchi": "InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+", "smiles": "COC(=O)\\C=C\\C=C\\C"}, {"compound_id": 3202213, "pref_name": "BUTYL VANILLATE", "inchikey": "TUOSEEPBHUCCAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-3-4-7-16-12(14)9-5-6-10(13)11(8-9)15-2/h5-6,8,13H,3-4,7H2,1-2H3", "smiles": "CCCCOC(=O)c1ccc(O)c(OC)c1"}, {"compound_id": 3228316, "pref_name": "S-FURFURYL THIOACETATE", "inchikey": "LQOUTUIIYXYBQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3", "smiles": "CC(=O)SCc1ccco1"}, {"compound_id": 3220481, "pref_name": "4-(1-ETHYLPROPYL)PYRIDINE", "inchikey": "YHXYCIZBTSECRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-3-9(4-2)10-5-7-11-8-6-10/h5-9H,3-4H2,1-2H3", "smiles": "CCC(CC)c1ccncc1"}, {"compound_id": 3245386, "pref_name": "ITANOXONE", "inchikey": "HJWLWNLAIBFKDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClO3/c1-11(17(20)21)10-16(19)13-8-6-12(7-9-13)14-4-2-3-5-15(14)18/h2-9H,1,10H2,(H,20,21)", "smiles": "OC(=O)C(=C)CC(=O)c1ccc(cc1)c2ccccc2Cl"}, {"compound_id": 3232833, "pref_name": "P-NITROANISOLE", "inchikey": "BNUHAJGCKIQFGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3", "smiles": "COc1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3232158, "pref_name": "N-(1-METHYLNONYL)ACRYLAMIDE", "inchikey": "ZHGWIENOBKPCMX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25NO/c1-4-6-7-8-9-10-11-12(3)14-13(15)5-2/h5,12H,2,4,6-11H2,1,3H3,(H,14,15)", "smiles": "O=C(C=C)NC(C)CCCCCCCC"}, {"compound_id": 3457812, "pref_name": "2-(1-(2,4-DIHYDROXYPHENYL)ETHYLIDENE)-N-P-TOLYLHYDRAZINECARBOXAMIDE", "inchikey": "PDVKQFCZPCWUFS-WOJGMQOQSA-N", "inchi": "InChI=1S/C16H17N3O3/c1-10-3-5-12(6-4-10)17-16(22)19-18-11(2)14-8-7-13(20)9-15(14)21/h3-9,20-21H,1-2H3,(H2,17,19,22)/b18-11+", "smiles": "C\\C(=N/NC(=O)Nc1ccc(C)cc1)\\c2ccc(O)cc2O"}, {"compound_id": 3217221, "pref_name": "[D-LEU1,DMADDA5]MC-LR (ISOMER 1)", "inchikey": "SCAWNGGFANAHEA-YFVOVKPZSA-N", "inchi": "InChI=1S/C51H78N10O12/c1-28(2)25-39-47(67)59-40(26-29(3)4)48(68)60-42(50(71)72)32(7)44(64)56-37(17-14-24-54-51(52)53)46(66)55-36(21-19-30(5)18-20-35(73-10)27-34-15-12-11-13-16-34)31(6)43(63)57-38(49(69)70)22-23-41(62)61(9)33(8)45(65)58-39/h11-13,15-16,18-19,21,28-29,31-32,35-40,42H,8,14,17,20,22-27H2,1-7,9-10H3,(H,55,66)(H,56,64)(H,57,63)(H,58,65)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b21-19+,30-18+/t31-,32-,35+,36-,37-,38+,39+,40-,42+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/C[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3258583, "pref_name": "3-CHLORO-4-HYDRAZINOBENZENESULPHONIC ACID", "inchikey": "SVSGKVLJUJOBNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2O3S/c7-5-3-4(13(10,11)12)1-2-6(5)9-8/h1-3,9H,8H2,(H,10,11,12)", "smiles": "NNc1c(Cl)cc(cc1)S(=O)(=O)O"}, {"compound_id": 3451435, "pref_name": "3-(3-BROMOPHENYL)-N-CYCLOPENTYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "KBGOAHCUXQGREK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18BrN3S/c16-12-5-3-4-11(10-12)14-8-9-19(18-14)15(20)17-13-6-1-2-7-13/h3-5,10,13H,1-2,6-9H2,(H,17,20)", "smiles": "Brc1cccc(c1)C2=NN(CC2)C(=S)NC3CCCC3"}, {"compound_id": 3203847, "pref_name": "4-CHLORO-3-PHENYL-L-ALANINE", "inchikey": "NIGWMJHCCYYCSF-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1", "smiles": "NC(Cc1ccc(Cl)cc1)C(=O)O"}, {"compound_id": 3203116, "pref_name": "DESCICLOVIR", "inchikey": "OKQHSIGMOWQUIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N5O2/c9-8-10-3-6-7(12-8)13(4-11-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,12)", "smiles": "Nc1ncc2ncn(COCCO)c2n1"}, {"compound_id": 3208975, "pref_name": "METHYL 1-HEPTYL-2-OXOCYCLOPENTANECARBOXYLATE", "inchikey": "NUKUEPMJQQXHDS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O3/c1-3-4-5-6-7-10-14(13(16)17-2)11-8-9-12(14)15/h3-11H2,1-2H3", "smiles": "O=C(OC)C1(C(=O)CCC1)CCCCCCC"}, {"compound_id": 2324098, "pref_name": "LOSARTAN POTASSIUM", "inchikey": "OXCMYAYHXIHQOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN6O.K/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22;/h4-7,9-12,30H,2-3,8,13-14H2,1H3;/q-1;+1", "smiles": "CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+]"}, {"compound_id": 3451675, "pref_name": "16-[4-(3-CHLOROPROPOXY)BENZYLIDENE]-17-OXO-5-ANDROSTEN-3BETA-OL", "inchikey": "FEVWFUCZRCXQCY-FSVOXAQLSA-N", "inchi": "InChI=1S/C29H37ClO3/c1-28-12-10-22(31)18-21(28)6-9-24-25(28)11-13-29(2)26(24)17-20(27(29)32)16-19-4-7-23(8-5-19)33-15-3-14-30/h4-8,16,22,24-26,31H,3,9-15,17-18H2,1-2H3/b20-16+/t22-,24+,25-,26-,28-,29-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C\\C(=C/c5ccc(OCCCCl)cc5)\\C2=O"}, {"compound_id": 3256265, "pref_name": "SORBITAN, HEXANOATE", "inchikey": "BNMOESQYPCJYSH-BWWCMOENSA-N", "inchi": "InChI=1S/C12H22O6/c1-2-3-4-5-10(15)18-9(6-13)12-11(16)8(14)7-17-12/h8-9,11-14,16H,2-7H2,1H3/t8-,9+,11+,12?/m0/s1", "smiles": "CCCCCC(=O)O[C@H](CO)C1OC[C@H](O)[C@H]1O"}, {"compound_id": 3452352, "pref_name": "2[2-CHLOROPHENYLIMINO]-5-(PYRIDIN-2-YLMETHYLIDENE)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "MPTFMTWRFPDFAA-LCYFTJDESA-N", "inchi": "InChI=1S/C15H10ClN3OS/c16-11-6-1-2-7-12(11)18-15-19-14(20)13(21-15)9-10-5-3-4-8-17-10/h1-9H,(H,18,19,20)/b13-9-", "smiles": "Clc1ccccc1\\N=C/2\\NC(=O)\\C(=C\\c3ccccn3)\\S2"}, {"compound_id": 3459978, "pref_name": "(2Z,4Z)-8-METHOXY-N-(2,6-DIMETHYLPHENYL)-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "PWXUVGBAKLQDMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4OS/c1-12-5-4-6-13(2)18(12)23-20-24-21-11-15-9-14-10-16(25-3)7-8-17(14)22-19(15)26-20/h4-11H,1-3H3,(H,23,24)", "smiles": "COc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4c(C)cccc4C"}, {"compound_id": 3207240, "pref_name": "BENACTYZINE", "inchikey": "IVQOFBKHQCTVQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3", "smiles": "CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3239619, "pref_name": "GOSERELIN", "inchikey": "BLCLNMBMMGCOAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)", "smiles": "CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O"}, {"compound_id": 3208425, "pref_name": "CYTIDYLYL-(5'<U+2192>2')-GUANOSINE", "inchikey": "UMZCUWSFHYADTH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-28)37-17(13)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)", "smiles": "O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OC3C(O)C(OC3N4C=NC=5C(=O)NC(=NC54)N)CO)C(O)C2O"}, {"compound_id": 3438785, "pref_name": "4ALPHA,8ALPHA-DIHYDROXY-10ALPHA-METHOXY-1ALPHA,5ALPHA,7ALPHA,11-BETAH-GUAIA,6ALPHA,12-OLIDE", "inchikey": "GNOYOAVSOVORHF-RTTMARRMSA-N", "inchi": "InChI=1S/C16H26O5/c1-8-11-10(17)7-16(3,20-4)9-5-6-15(2,19)12(9)13(11)21-14(8)18/h8-13,17,19H,5-7H2,1-4H3/t8-,9+,10-,11+,12-,13-,15+,16+/m0/s1", "smiles": "CO[C@]1(C)C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]3[C@H]1CC[C@@]3(C)O"}, {"compound_id": 3240705, "pref_name": "SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 6'-(DIETHYLAMINO)-2'-[(2,4-DIMETHYLPHENYL)AMINO]-3'-METHYL-", "inchikey": "GFGSEGIRJFDXFP-UHFFFAOYNA-N", "inchi": "InChI=1S/C33H32N2O3/c1-6-35(7-2)23-13-14-26-31(18-23)37-30-17-22(5)29(34-28-15-12-20(3)16-21(28)4)19-27(30)33(26)25-11-9-8-10-24(25)32(36)38-33/h8-19,34H,6-7H2,1-5H3/t33-/m1/s1", "smiles": "CCN(CC)c1ccc2c(Oc3cc(C)c(Nc4c(C)cc(C)cc4)cc3C32OC(=O)c2ccccc32)c1"}, {"compound_id": 3216642, "pref_name": "FOY 305", "inchikey": "XASIMHXSUQUHLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)", "smiles": "CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(N)=[NH2+])cc2)cc1.C[S]([O-])(=O)=O;CS(O)(=O)=O.CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1"}, {"compound_id": 3440946, "pref_name": "REL-ENDO-(1R,5R,11R)-5,11-DIMETHYL-1,2,5,6-TETRAHYDRO-4H-1,5-METHANO-BENZO[E][1,3]DIAZOCIN-3-YLIDENE-CYANAMIDE", "inchikey": "PJUMQBWLHIGDER-GAJTVXKRSA-N", "inchi": "InChI=1S/C14H16N4/c1-9-12-11-6-4-3-5-10(11)7-14(9,2)18-13(17-12)16-8-15/h3-6,9,12H,7H2,1-2H3,(H2,16,17,18)/t9-,12-,14-/m1/s1", "smiles": "C[C@@H]1[C@H]2N\\C(=N\\C#N)\\N[C@]1(C)Cc3ccccc23"}, {"compound_id": 3438777, "pref_name": "ETHYL METHYL 2,6-DIMETHYL-4-{4-[2-(4-METHYLPIPERAZIN-1-YL)-2-OXO-ETHOXY]PHENYL}-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "FPCLEAUPADPOPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33N3O6/c1-6-33-25(31)22-17(3)26-16(2)21(24(30)32-5)23(22)18-7-9-19(10-8-18)34-15-20(29)28-13-11-27(4)12-14-28/h7-10,23,26H,6,11-15H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCN(C)CC3)cc2)C(=O)OC)C"}, {"compound_id": 3197089, "pref_name": "5'-(FURAN-3-YL)-7-METHYL-3,5,5A,7,8,8A-HEXAHYDROSPIRO[NAPHTHO[1,8-BC]FURAN-6,3'-OXOLANE]-2,2'(4H)-DIONE (TEUCVIDIN)", "inchikey": "XJRMFKRYVTYFPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3", "smiles": "C[C@@H]1C[C@@H]2C3=C(CCC[C@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)C(=O)O2"}, {"compound_id": 3213254, "pref_name": "1-(4-CHLOROPHENYL)-4,4-DIMETHYL-PENTAN-3-ONE", "inchikey": "ILQGIJDYSLHIOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3", "smiles": "CC(C)(C)C(=O)CCc1ccc(Cl)cc1"}, {"compound_id": 3439067, "pref_name": "3-CARBAMOYL-1-(O-TOLYLCARBAMOYL-METHYL)-PYRIDINIUM CHLORIDE", "inchikey": "LKKXXBTZAKOPLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O2.ClH/c1-11-5-2-3-7-13(11)17-14(19)10-18-8-4-6-12(9-18)15(16)20;/h2-9H,10H2,1H3,(H2-,16,17,19,20);1H", "smiles": "[Cl-].Cc1ccccc1NC(=O)C[n+]2cccc(c2)C(=O)N"}, {"compound_id": 3256105, "pref_name": "1,9-DICHLORODIBENZOFURAN", "inchikey": "AEKSGHBVWJHELW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O/c13-7-3-1-5-9-11(7)12-8(14)4-2-6-10(12)15-9/h1-6H", "smiles": "ClC1=C2C(OC3=CC=CC(Cl)=C23)=CC=C1"}, {"compound_id": 3458406, "pref_name": "5-((6-BENZYL-5-HYDROXY-2-OXO-4-PHENETHYLTETRAHYDROPYRIMIDIN-1(2H)-YL)METHYL)-2-FLUOROBENZONITRILE", "inchikey": "DIKLLMZRODYYHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26FN3O2/c28-23-13-11-21(15-22(23)17-29)18-31-25(16-20-9-5-2-6-10-20)26(32)24(30-27(31)33)14-12-19-7-3-1-4-8-19/h1-11,13,15,24-26,32H,12,14,16,18H2,(H,30,33)", "smiles": "OC1C(CCc2ccccc2)NC(=O)N(Cc3ccc(F)c(c3)C#N)C1Cc4ccccc4"}, {"compound_id": 3203503, "pref_name": "5-ACETYLSALICYLAMIDE", "inchikey": "LWAQTCWTCCNHJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13)", "smiles": "CC(=O)C1=CC(=C(C=C1)O)C(=O)N"}, {"compound_id": 3230551, "pref_name": "ACETIC ACID, DIFLUORO-, ETHYL ESTER", "inchikey": "GZKHDVAKKLTJPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6F2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3", "smiles": "CCOC(=O)C(F)F"}, {"compound_id": 3244828, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 7 EO", "inchikey": "DXFSRFBWOGMMJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-34-21-23-36-25-27-38-29-31-40-32-30-39-28-26-37-24-22-35-20-18-33/h33H,2-32H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3216160, "pref_name": "BETA-PHELLANDRENE", "inchikey": "LFJQCDVYDGGFCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1", "smiles": "CC(C)[C@@H]1CCC(=C)C=C1"}, {"compound_id": 3201289, "pref_name": "6A-FLUORO-11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17-VALERATE", "inchikey": "JXWVQHSDWAODPY-HHJIKABBSA-N", "inchi": "InChI=1/C26H35FO6/c1-4-5-6-22(32)33-26(21(31)14-28)10-8-17-16-12-19(27)18-11-15(29)7-9-24(18,2)23(16)20(30)13-25(17,26)3/h7,9,11,16-17,19-20,23,28,30H,4-6,8,10,12-14H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CCC(OC(=O)CCCC)(C(=O)CO)C4(C)CC(O)C32)C"}, {"compound_id": 3251264, "pref_name": "1,1-DIMETHOXY-2-(2-METHOXYETHOXY)ETHANE", "inchikey": "JPOUJDLGAPEXAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O4/c1-8-4-5-11-6-7(9-2)10-3/h7H,4-6H2,1-3H3", "smiles": "COCCOCC(OC)OC"}, {"compound_id": 3432824, "pref_name": "N-(2-FLUOROPHENYL)CINNAMAMIDE", "inchikey": "GFAVMCPSQILRPK-ZHACJKMWSA-N", "inchi": "InChI=1S/C15H12FNO/c16-13-8-4-5-9-14(13)17-15(18)11-10-12-6-2-1-3-7-12/h1-11H,(H,17,18)/b11-10+", "smiles": "Fc1ccccc1NC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3229167, "pref_name": "PYROXAMINE", "inchikey": "CMARNPIDSNAMJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClNO/c1-20-12-11-17(13-20)21-18(14-5-3-2-4-6-14)15-7-9-16(19)10-8-15/h2-10,17-18H,11-13H2,1H3", "smiles": "CN1CCC(C1)OC(c2ccccc2)c3ccc(Cl)cc3"}, {"compound_id": 3242772, "pref_name": "[2-HYDROXY-3-(1-NAPHTHYLOXY)PROPYL]ISOPROPYLDIMETHYLAMMONIUM CHLORIDE", "inchikey": "VOPWPUXOWBDNBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26NO2/c1-14(2)19(3,4)12-16(20)13-21-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,14,16,20H,12-13H2,1-4H3/q+1", "smiles": "[Cl-].CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12"}, {"compound_id": 2126794, "pref_name": "FUMARIC ACID", "inchikey": "VZCYOOQTPOCHFL-OWOJBTEDSA-N", "inchi": "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+", "smiles": "O=C(O)/C=C/C(=O)O"}, {"compound_id": 3244298, "pref_name": "(S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHANOL", "inchikey": "JAOYKRSASYNDGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-4,12H,1H3", "smiles": "CC(O)c1c(Cl)ccc(F)c1Cl"}, {"compound_id": 3445845, "pref_name": "1-(NAPHTHA[1,2-D]THIAZOL-2-YL)-3-(4-PHENOXYPHENYL)UREA", "inchikey": "HFHJBGJRWIEBSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17N3O2S/c28-23(25-17-11-13-19(14-12-17)29-18-7-2-1-3-8-18)27-24-26-22-20-9-5-4-6-16(20)10-15-21(22)30-24/h1-15H,(H2,25,26,27,28)", "smiles": "O=C(Nc1ccc(Oc2ccccc2)cc1)Nc3nc4c(ccc5ccccc45)s3"}, {"compound_id": 2126431, "pref_name": "DESIPRAMINE", "inchikey": "HCYAFALTSJYZDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3", "smiles": "CNCCCN1c2ccccc2CCc2ccccc21"}, {"compound_id": 3259053, "pref_name": "(ALLYLSULPHINYL)BENZENE", "inchikey": "RLLJHMBTZSGFAS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10OS/c1-2-8-11(10)9-6-4-3-5-7-9/h2-7H,1,8H2", "smiles": "O=S(C=1C=CC=CC1)CC=C"}, {"compound_id": 3446727, "pref_name": "(-)-TANEGOL", "inchikey": "MWQRAOGWLXTMIC-AFHBHXEDSA-N", "inchi": "InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1", "smiles": "COc1cc(ccc1O)[C@@H](O)[C@H]2CO[C@@H]([C@H]2CO)c3ccc(O)c(OC)c3"}, {"compound_id": 3222605, "pref_name": "METHYL 4-(ACETYLAMINO)SALICYLATE", "inchikey": "LCXHOHRQXZMSQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO4/c1-6(12)11-7-3-4-8(9(13)5-7)10(14)15-2/h3-5,13H,1-2H3,(H,11,12)", "smiles": "COC(=O)c1c(O)cc(NC(=O)C)cc1"}, {"compound_id": 3218687, "pref_name": "BRYONIOSIDE C", "inchikey": "UMAHJKNVOBUTJL-BBFQHCCVSA-N", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(CC[C@@H]6[C@H](C)CC[C@H](C(C)(C)O)O)C)C)C)C3(C)C)CO)O)O)O)O)OC(=O)C"}, {"compound_id": 3201375, "pref_name": "METOLCARB", "inchikey": "VOEYXMAFNDNNED-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)", "smiles": "CNC(=O)Oc1cccc(C)c1"}, {"compound_id": 3227854, "pref_name": "SODIUM 6-AMINO-4-HYDROXY-5-[[4-[[4-[(4-HYDROXYPHENYL)AZO]PHENYL]AZO]-6-METHOXY-M-TOLYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "PEZUHEXRAWTQDY-UHFFFAOYSA-M", "inchi": "InChI=1/C30H25N7O6S.Na/c1-17-13-26(36-37-30-24(31)12-3-18-14-23(44(40,41)42)15-27(39)29(18)30)28(43-2)16-25(17)35-34-20-6-4-19(5-7-20)32-33-21-8-10-22(38)11-9-21;/h3-16,38-39H,31H2,1-2H3,(H,40,41,42);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(O)=C2C(N=NC3=CC(=C(N=NC4=CC=C(N=NC5=CC=C(O)C=C5)C=C4)C=C3OC)C)=C(N)C=CC2=C1"}, {"compound_id": 3222363, "pref_name": "1-(2,6-DIMETHYLPHENOXY)ACETONE", "inchikey": "XDJULAUHYAJQBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6H,7H2,1-3H3", "smiles": "CC(=O)COc1c(C)cccc1C"}, {"compound_id": 3209093, "pref_name": "4-(1,8-DIMETHOXY-1,8-DIOXOOCTAN-3-YL)BENZENE-1-SULFONIC ACID", "inchikey": "BAVYDCGNSNHAIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O7S/c1-22-15(17)6-4-3-5-13(11-16(18)23-2)12-7-9-14(10-8-12)24(19,20)21/h7-10,13H,3-6,11H2,1-2H3,(H,19,20,21)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CC(=O)OC)CCCCC(=O)OC"}, {"compound_id": 3234936, "pref_name": "N-ETHYL-M-TOLUAMIDE", "inchikey": "FPINATACRXASTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12)", "smiles": "CCN=C(c1cccc(C)c1)O"}, {"compound_id": 3209054, "pref_name": "ETHANOL, 2,2-DIBROMO-2-NITRO-", "inchikey": "FMNZAHDAULEOSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Br2NO3/c3-2(4,1-6)5(7)8/h6H,1H2", "smiles": "OCC(Br)(Br)[N+]([O-])=O"}, {"compound_id": 3228084, "pref_name": "TANGERETIN", "inchikey": "ULSUXBXHSYSGDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3", "smiles": "COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(OC)c(OC)c2OC"}, {"compound_id": 3437487, "pref_name": "4-[4-(4-PYRIDIN-2-YL-PIPERAZIN-1-YL)-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "YODPYVIOGOHQLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21F3N10O/c29-28(30,31)21-15-19(9-8-18(21)16-32)36-25-37-26(41-13-11-40(12-14-41)23-7-3-4-10-33-23)39-27(38-25)42-24-20-5-1-2-6-22(20)34-17-35-24/h1-10,15,17H,11-14H2,(H,36,37,38,39)", "smiles": "FC(F)(F)c1cc(Nc2nc(Oc3ncnc4ccccc34)nc(n2)N5CCN(CC5)c6ccccn6)ccc1C#N"}, {"compound_id": 3225996, "pref_name": "2-HYDROXYPROPYL 4-OXO-4-[[2-(2-OXOIMIDAZOLIDIN-1-YL)ETHYL]AMINO]-2-BUTENOATE", "inchikey": "VQCIYHSUYUBOTB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19N3O5/c1-9(16)8-20-11(18)3-2-10(17)13-4-6-15-7-5-14-12(15)19/h2-3,9,16H,4-8H2,1H3,(H,13,17)(H,14,19)", "smiles": "O=C(OCC(O)C)C=CC(=O)NCCN1C(=O)NCC1"}, {"compound_id": 3432288, "pref_name": "4-(4-NITROPHENYL)THIAZOL-2-AMINE", "inchikey": "RIKJWJIWXCUKQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)", "smiles": "Nc1nc(cs1)c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3450851, "pref_name": "3-TERT-BUTYL-4-CHLORO-1-METHYL-N-(5-(PERFLUOROPENTYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "HUKQOOUWMDFPCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClF11N5OS/c1-11(2,3)7-5(17)6(33(4)32-7)8(34)29-10-31-30-9(35-10)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)28/h1-4H3,(H,29,31,34)", "smiles": "Cn1nc(c(Cl)c1C(=O)Nc2nnc(s2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3258170, "pref_name": "3-HEPTEN-2-ONE, 3,4,5,6,6-PENTAMETHYL-, (Z)-9CI)", "inchikey": "IXIYWQIFBRZMNR-HJWRWDBZSA-N", "inchi": "InChI=1/C12H22O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h10H,1-7H3/b9-8-", "smiles": "CC(C(C)=C(C)C(C)=O)C(C)(C)C"}, {"compound_id": 3221511, "pref_name": "HYDROXYCITRONELLENE,3", "inchikey": "TYASLDPXCAROPT-UHFFFAOYSA-N", "inchi": 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"BMS-986235", "inchikey": "FJZNNKJZHQFMCK-LRDDRELGSA-N", "inchi": "InChI=1S/C18H17F2N3O3/c1-26-11-7-13(19)15(14(20)8-11)12-9-21-17(24)16(12)23-18(25)22-10-5-3-2-4-6-10/h2-8,12,16H,9H2,1H3,(H,21,24)(H2,22,23,25)/t12-,16-/m0/s1", "smiles": "COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1"}, {"compound_id": 3217660, "pref_name": "TETRAHYDROQUINOLINE", "inchikey": "UXUBCFFIVUBNOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1,4,7H,2-3,5-6H2", "smiles": "C1CC2=C(CCC=N2)C=C1"}, {"compound_id": 3195229, "pref_name": "OCTAHYDRO-1H-1-PYRINDINE", "inchikey": "CJNWCWVQGCSQRA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15N/c1-3-7-4-2-6-9-8(7)5-1/h7-9H,1-6H2", "smiles": "C1CNC2CCCC2C1"}, {"compound_id": 3242373, "pref_name": "METHANESULFONIC ACID, BUTYL ESTER", "inchikey": "LFLBHTZRLVHUQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3", "smiles": "CCCCOS(=O)(=O)C"}, {"compound_id": 3258846, "pref_name": "DIPEROXYDECANEDIOIC ACID", "inchikey": "UNWDCFHEVIWFCW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O6/c11-9(15-13)7-5-3-1-2-4-6-8-10(12)16-14/h13-14H,1-8H2", "smiles": "O=C(OO)CCCCCCCCC(=O)OO"}, {"compound_id": 3232274, "pref_name": "4-AMINO-2-CHLORO-6,7-DIMETHOXYQUINAZOLINE", "inchikey": "HWIIAAVGRHKSOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClN3O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(11)14-9(5)12/h3-4H,1-2H3,(H2,12,13,14)", "smiles": "COc1cc2nc(Cl)nc(N)c2cc1OC"}, {"compound_id": 3428777, "pref_name": "2-(3-HYDROXY-3-(1H-1,2,4-TRIAZOL-5-YL)PROPYL)MALONIC ACID", "inchikey": "GMZOIRBEINPKMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O5/c12-5(6-9-3-10-11-6)2-1-4(7(13)14)8(15)16/h3-5,12H,1-2H2,(H,13,14)(H,15,16)(H,9,10,11)", "smiles": "OC(CCC(C(=O)O)C(=O)O)c1nc[nH]n1"}, {"compound_id": 3456961, "pref_name": "1-(4,5-DICHLORO-2-FLUOROPHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "IUZTTYFWPLKDBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2F3N3O/c1-4-16-18(10(19)17(4)9(14)15)8-3-6(12)5(11)2-7(8)13/h2-3,9H,1H3", 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"inchikey": "KMLNWQPYFBIALN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClNO4/c1-10-14(9-17(22)23)15-8-13(21)6-7-16(15)20(10)18(24)11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)", "smiles": "Cc1c(CC(=O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)O"}, {"compound_id": 3439874, "pref_name": "4-(4-CHLOROPHENYL)-3-METHYL-1-PHENYL-1H-PYRAZOLO[4,3-E][1,2,4]TRIAZOLO[4,3-A]PYRIMIDINE", "inchikey": "PNZMOAOIRSBBAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN6/c1-12-16-17(13-7-9-14(20)10-8-13)22-19-23-21-11-25(19)18(16)26(24-12)15-5-3-2-4-6-15/h2-11H,1H3", "smiles": "Cc1nn(c2ccccc2)c3c1c(nc4nncn34)c5ccc(Cl)cc5"}, {"compound_id": 3256704, "pref_name": "CYCLOHEXYL P-METHOXYCINNAMATE", "inchikey": "FGEUKKGODAGXOD-FMIVXFBMSA-N", "inchi": "InChI=1/C16H20O3/c1-18-14-10-7-13(8-11-14)9-12-16(17)19-15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3", "smiles": "O=C(OC1CCCCC1)C=CC2=CC=C(OC)C=C2"}, {"compound_id": 3225776, "pref_name": "1,1-DIMETHYL-5-METHYLENEHEPTYL ISOVALERATE", "inchikey": "YOUZPPOBZXKXHX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-7-13(4)9-8-10-15(5,6)17-14(16)11-12(2)3/h12H,4,7-11H2,1-3,5-6H3", "smiles": "O=C(OC(C)(C)CCCC(=C)CC)CC(C)C"}, {"compound_id": 3233892, "pref_name": "2,2'-(1,3-PHENYLENEBIS(METHYLENE))BIS(2,3-DIHYDRO)-1H-ISOINDOL-1-ONE", "inchikey": "XVMPZTINNDQPHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2O2/c27-23-21-10-3-1-8-19(21)15-25(23)13-17-6-5-7-18(12-17)14-26-16-20-9-2-4-11-22(20)24(26)28/h1-12H,13-16H2", "smiles": "O=C1N(CC2=CC(CN3CC4=CC=CC=C4C3=O)=CC=C2)CC2=CC=CC=C12"}, {"compound_id": 3228667, "pref_name": "1-DODECANAMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-, INNER SALT", "inchikey": "DVEKCXOJTLDBFE-UHFFFAOYSA-O", "inchi": "InChI=1S/C16H33NO2.ClH.Na/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;;/h4-15H2,1-3H3;1H;/q;;+1/p-1", "smiles": "[Na+].[Cl-].CCCCCCCCCCCC[N+](C)(C)CC([O-])=O"}, {"compound_id": 3227027, "pref_name": "PHENOL, 4-(PENTYLOXY)-", "inchikey": "JCLFHZLOKITRCE-UHFFFAOYSA-N", "inchi": 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"2-(2-NITROPHENYLIMINO)-5-(2-NITROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "HMSYJUNYCJVVOW-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H10N4O5S/c21-15-14(9-10-5-1-3-7-12(10)19(22)23)26-16(18-15)17-11-6-2-4-8-13(11)20(24)25/h1-9H,(H,17,18,21)/b14-9-", "smiles": "[O-][N+](=O)c1ccccc1\\C=C\\2/S\\C(=N\\c3ccccc3[N+](=O)[O-])\\NC2=O"}, {"compound_id": 3431785, "pref_name": "2-ALLYLPHENOL", "inchikey": "QIRNGVVZBINFMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2", "smiles": "Oc1ccccc1CC=C"}, {"compound_id": 3231347, "pref_name": "BUTIXOCORT", "inchikey": "HOAKOHHSHOCDLI-TUFAYURCSA-N", "inchi": "InChI=1S/C25H36O5S/c1-4-5-21(29)30-25(20(28)14-31)11-9-18-17-7-6-15-12-16(26)8-10-23(15,2)22(17)19(27)13-24(18,25)3/h12,17-19,22,27,31H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1", "smiles": "CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)CS"}, {"compound_id": 3257825, "pref_name": "28-\u0392-D-GLUCOPYRANOSYL 29-METHYL (2\u0392,3\u0392,4\u0391,20\u0392)-3-[(4-O-\u0392-D-GLUCOPYRANOSYL-\u0392-D-XYLOPYRANOSYL)OXY]-2,23-DIHYDROXYOLEAN-12-ENE-28,29-DIOATE (ESCULENTOSIDE H)", "inchikey": "UQCUBQIHIKJPHI-PMUXBYKWSA-N", "inchi": "InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45-,46+,47+,48-/m0/s1", "smiles": "C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC"}, {"compound_id": 3433510, "pref_name": "N-(2,6-DIFLUOROBENZOYL)-N'-(3-CHLORO-4-HEPTAFLUOROISOPROPYLPHENYL)UREA", "inchikey": "RBSUGJYUZKOBTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H8ClF9N2O2/c18-9-6-7(4-5-8(9)15(21,16(22,23)24)17(25,26)27)28-14(31)29-13(30)12-10(19)2-1-3-11(12)20/h1-6H,(H2,28,29,30,31)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(c(Cl)c2)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3245971, "pref_name": "N-(4-METHYLPHENYL)-9-OCTADECENAMIDE", "inchikey": "JSQIOYSODBIFTK-UHFFFAOYSA-N", "inchi": "InChI=1/C25H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(27)26-24-21-19-23(2)20-22-24/h10-11,19-22H,3-9,12-18H2,1-2H3,(H,26,27)", "smiles": "O=C(NC1=CC=C(C=C1)C)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3433325, "pref_name": "6-(2,6-DICHLOROPHENYL)-3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "XOMWIQOMRWRAHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2N6S2/c1-5-9(22-19-15-5)10-16-17-12-20(10)18-11(21-12)8-6(13)3-2-4-7(8)14/h2-4,12,17H,1H3", "smiles": "Cc1nnsc1C2=NNC3SC(=NN23)c4c(Cl)cccc4Cl"}, {"compound_id": 3202144, "pref_name": "DIMETHOCAINE", "inchikey": "OWQIUQKMMPDHQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3", "smiles": "CCN(CC)CC(C)(C)COC(=O)c1ccc(N)cc1"}, {"compound_id": 2128007, "pref_name": "REBIMASTAT", "inchikey": "GTXSRFUZSLTDFX-HRCADAONSA-N", "inchi": "InChI=1S/C23H41N5O5S/c1-13(2)12-14(17(29)26-16(19(31)24-8)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,34H,10-12H2,1-9H3,(H,24,31)(H,25,30)(H,26,29)/t14-,15-,16+/m0/s1", "smiles": "CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C"}, {"compound_id": 3208741, "pref_name": "1-METHYL-2-(2-METHYLPROPOXY)-2-OXOETHYL BUTYRATE", "inchikey": "KOWHDISSCIEDSN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O4/c1-5-6-10(12)15-9(4)11(13)14-7-8(2)3/h8-9H,5-7H2,1-4H3", "smiles": "O=C(OC(C(=O)OCC(C)C)C)CCC"}, {"compound_id": 3206058, "pref_name": "2,3-DIBUTYLOXIRANE", "inchikey": "WQURFPNPTFZWGE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-3-5-7-9-10(11-9)8-6-4-2/h9-10H,3-8H2,1-2H3", "smiles": "O1C(CCCC)C1CCCC"}, {"compound_id": 3257934, "pref_name": "TIAPAMIL", "inchikey": "ZROUQTNYPCANTN-UHFFFAOYSA-N", "inchi": "InChI=1/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3", "smiles": "O=S1(=O)CCCS(=O)(=O)C1(C2=CC=C(OC)C(OC)=C2)CCCN(C)CCC3=CC=C(OC)C(OC)=C3"}, {"compound_id": 3200947, "pref_name": "BETA-SITOSTEROL ACETATE", "inchikey": "PBWOIPCULUXTNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1", "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)C"}, {"compound_id": 3460527, "pref_name": "N-(3-FLUOROPHENYL)-2-[(2-OXO-3-PHENYL-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "FVFZNIDDTRQQJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16FN5O2S/c25-16-9-6-10-17(13-16)26-20(31)14-33-24-27-19-12-5-4-11-18(19)22-28-23(32)21(29-30(22)24)15-7-2-1-3-8-15/h1-13H,14H2,(H,26,31)", "smiles": "Fc1cccc(NC(=O)CSC2=Nc3ccccc3C4=NC(=O)C(=NN24)c5ccccc5)c1"}, {"compound_id": 3441849, "pref_name": "6-(HEPTAN-3-YL)-4-METHYL-2H-PYRAN-2-ONE", "inchikey": "VMHGAIDIOHDNRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-4-6-7-11(5-2)12-8-10(3)9-13(14)15-12/h8-9,11H,4-7H2,1-3H3", "smiles": "CCCCC(CC)C1=CC(=CC(=O)O1)C"}, {"compound_id": 3251311, "pref_name": "TERT-BUTYLOXIRANE", "inchikey": "HEAYDCIZOFDHRM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O/c1-6(2,3)5-4-7-5/h5H,4H2,1-3H3", "smiles": "O1CC1C(C)(C)C"}, {"compound_id": 3195597, "pref_name": "DIHYDROCHOLESTEROL", "inchikey": "QYIXCDOBOSTCEI-QCYZZNICSA-N", "inchi": "InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C;[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C"}, {"compound_id": 3438084, "pref_name": "1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-4-(4-(TRIFLUOROMETHOXY)BENZOYL)-1H-PYRAZOL-3(2H)-ONE", "inchikey": "XYXFHVHOBJXCNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13Cl2F3N2O4/c24-14-3-7-16(8-4-14)29-21(32)19(22(33)30(29)17-9-5-15(25)6-10-17)20(31)13-1-11-18(12-2-13)34-23(26,27)28/h1-12,32H", "smiles": "OC1=C(C(=O)c2ccc(OC(F)(F)F)cc2)C(=O)N(N1c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3196938, "pref_name": "2-CHLOROMANDELIC ACID", "inchikey": "RWOLDZZTBNYTMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)", "smiles": "OC(C(O)=O)c1ccccc1Cl"}, {"compound_id": 3450887, "pref_name": "2-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYLIMINO]-7-HYDROXY-5-METHYL-2H-1,2,4-THIADIAZOLO[2,3-A]PYRIMIDINE", "inchikey": "IXDFODDMQGEZMZ-FXBPSFAMSA-N", "inchi": "InChI=1S/C17H11Cl2N5O3S/c1-7-5-12(25)24-16(20-7)22-17(28-24)21-15(26)13-8(2)27-23-14(13)10-4-3-9(18)6-11(10)19/h3-6,25H,1-2H3/b21-17-", "smiles": "CC1=NC2=N\\C(=N\\C(=O)c3c(C)onc3c4ccc(Cl)cc4Cl)\\SN2C(=C1)O"}, {"compound_id": 3209132, "pref_name": "BUTANOIC ACID, 3-METHYL-, (3S)-3,7-DIMETHYL-7-OCTEN-1-YL ESTER", "inchikey": "OZAWINZSOFVOBJ-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h13-14H,1,6-11H2,2-5H3/t14-/m0/s1", "smiles": "CC(C)CC(=O)OCCC(C)CCCC(C)=C"}, {"compound_id": 3428958, "pref_name": "2,5-DIBROMO-3,6-BIS(2-METHYLAZIRIDIN-1-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "GTVCOHRAPYBMIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12Br2N2O2/c1-5-3-15(5)9-7(13)12(18)10(8(14)11(9)17)16-4-6(16)2/h5-6H,3-4H2,1-2H3", "smiles": "CC1CN1C2=C(Br)C(=O)C(=C(Br)C2=O)N3CC3C"}, {"compound_id": 3193352, "pref_name": "2-PROPENAMIDE, N-(1-OXO-2-PROPENYL)-", "inchikey": "CHDKQNHKDMEASZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c1-3-5(8)7-6(9)4-2/h3-4H,1-2H2,(H,7,8,9)", "smiles": "C=CC(=O)NC(=O)C=C"}, {"compound_id": 3233403, "pref_name": "PALINAVIR", "inchikey": "RXBWRFDZXRAEJT-SZNOJMITSA-N", "inchi": "InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1", "smiles": "CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN4CC[C@H](C[C@H]4C(=O)NC(C)(C)C)OCc5ccncc5"}, {"compound_id": 3222861, "pref_name": "4-[(2,5-DICHLOROPHENYL)AZO]-3-HYDROXY-N-(3-NITROPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "CICZEPSFMHEEHC-UHFFFAOYSA-N", "inchi": "InChI=1/C23H14Cl2N4O4/c24-14-8-9-19(25)20(11-14)27-28-21-17-7-2-1-4-13(17)10-18(22(21)30)23(31)26-15-5-3-6-16(12-15)29(32)33/h1-12,30H,(H,26,31)", "smiles": "O=C(NC1=CC=CC(=C1)[N+](=O)[O-])C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4Cl)=C2O"}, {"compound_id": 3450885, "pref_name": "N-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYL]-N'-(4-METHOXY-6-METHYLTHIOPYRIMIDIN-2-YL)THIOUREA", "inchikey": "LPXXNEWPWQMDDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N5O3S2/c1-8-14(15(25-28-8)10-5-4-9(19)6-11(10)20)16(26)23-18(29)24-17-21-12(27-2)7-13(22-17)30-3/h4-7H,1-3H3,(H2,21,22,23,24,26,29)", "smiles": "COc1cc(SC)nc(NC(=S)NC(=O)c2c(C)onc2c3ccc(Cl)cc3Cl)n1"}, {"compound_id": 3456249, "pref_name": "ETHYL 6-TERT-BUTYL-3-CARBAMOYL-4-OXO-4H-CHROMEN-2-YLCARBAMATE", "inchikey": "DIIGHIFCUQUHHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O5/c1-5-23-16(22)19-15-12(14(18)21)13(20)10-8-9(17(2,3)4)6-7-11(10)24-15/h6-8H,5H2,1-4H3,(H2,18,21)(H,19,22)", "smiles": "CCOC(=O)NC1=C(C(=O)N)C(=O)c2cc(ccc2O1)C(C)(C)C"}, {"compound_id": 3253061, "pref_name": "(5-FORMYL-2-FURANYL)BORONIC ACID", "inchikey": "JUWYQISLQJRRNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5BO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,8-9H", "smiles": "OB(O)c1oc(C=O)cc1"}, {"compound_id": 3254632, "pref_name": "(6S)-5,6,7,8-TETRAHYDRO-6-[PROPYL[2-(2-THIENYL)ETHYL]AMINO]-1-NAPHTHALENOL HYDROCHLORIDE", "inchikey": "KFQYTPMOWPVWEJ-INIZCTEOSA-N", "inchi": "InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1", "smiles": "[Cl-].CCCN(CCc1sccc1)[C@H]2CCc3c(O)cccc3C2.[H+];Cl.CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(C1)C=CC=C2O;CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1"}, {"compound_id": 3237270, "pref_name": "[S-(R*,S*)]-A-[2-(DIMETHYLAMINO)-1-METHYLETHYL]-A-PHENYLPHENETHYL ALCOHOL HYDROCHLORIDE", "inchikey": "INTCGJHAECYOBW-APWZRJJASA-N", "inchi": "InChI=1S/C19H25NO/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3/t16-,19+/m1/s1", "smiles": "[Cl-].C[C@H](CN(C)C)[C@@](O)(Cc1ccccc1)c2ccccc2.[H+]"}, {"compound_id": 3451985, "pref_name": "DIPHENYL(2-FURYL)-N-(2-METHYLPHENYL)AMINOMETHYLPHOSPHONATE", "inchikey": "XFIURNVWKOIZMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22NO4P/c1-19-11-8-9-16-22(19)25-24(23-17-10-18-27-23)30(26,28-20-12-4-2-5-13-20)29-21-14-6-3-7-15-21/h2-18,24-25H,1H3", "smiles": "Cc1ccccc1NC(c2occc2)P(=O)(Oc3ccccc3)Oc4ccccc4"}, {"compound_id": 3442037, "pref_name": "3-((4-ETHOXY-2-METHOXYPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYL-5-METHYLPYRROLIDINE-2,4-DIONE", "inchikey": "QPFFACFLWIRSHS-ICFOKQHNSA-N", "inchi": "InChI=1S/C18H23NO5/c1-6-24-12-7-8-13(14(9-12)23-5)17(21)15-16(20)11(4)19(10(2)3)18(15)22/h7-11,21H,6H2,1-5H3/b17-15-", "smiles": "CCOc1ccc(\\C(=C\\2/C(=O)C(C)N(C(C)C)C2=O)\\O)c(OC)c1"}, {"compound_id": 3194441, "pref_name": "(E)-3-[6-(P-TOLUOYL)-2-PYRIDYL]ACRYLIC ACID", "inchikey": "USGBEAJEZNVPAG-MDZDMXLPSA-N", "inchi": "InChI=1/C16H13NO3/c1-11-5-7-12(8-6-11)16(20)14-4-2-3-13(17-14)9-10-15(18)19/h2-10H,1H3,(H,18,19)", "smiles": "O=C(O)C=CC=1N=C(C=CC1)C(=O)C2=CC=C(C=C2)C"}, {"compound_id": 3450655, "pref_name": "1-(2-CHLOROPYRIDIN-5-YL)METHYL-3,6-DIHYDRO-4-METHYL-2-CYANOIMINOPIPERAZIN-5-ONE", "inchikey": "TVYWNTIQJPNERJ-LFIBNONCSA-N", "inchi": "InChI=1S/C12H12ClN5O/c1-17-6-11(16-8-14)18(7-12(17)19)5-9-2-3-10(13)15-4-9/h2-4H,5-7H2,1H3/b16-11+", "smiles": "CN1C\\C(=N/C#N)\\N(Cc2ccc(Cl)nc2)CC1=O"}, {"compound_id": 3444185, "pref_name": "RAC-2-(4-(N-(2-(BENZO[D][1,3]DIOXOL-5-YL)-2-(6-CARBAMOYL-1-METHYL-1H-INDOL-3-YL)ACETYL)SULFAMOYL)PHENYL)ACETIC ACID", "inchikey": "IDINHRPVYGDPHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N3O8S/c1-30-13-20(19-8-4-17(26(28)33)11-21(19)30)25(16-5-9-22-23(12-16)38-14-37-22)27(34)29-39(35,36)18-6-2-15(3-7-18)10-24(31)32/h2-9,11-13,25H,10,14H2,1H3,(H2,28,33)(H,29,34)(H,31,32)", "smiles": "Cn1cc(C(C(=O)NS(=O)(=O)c2ccc(CC(=O)O)cc2)c3ccc4OCOc4c3)c5ccc(cc15)C(=O)N"}, {"compound_id": 3201784, "pref_name": "BIS[2,3,5-TRICHLORO-6-[(PENTYLOXY)CARBONYL]PHENYL] OXALATE", "inchikey": "PURKHUDOTFUVNG-UHFFFAOYSA-N", "inchi": "InChI=1/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-13(27)11-15(29)19(31)21(17)39-25(35)26(36)40-22-18(14(28)12-16(30)20(22)32)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3", "smiles": "O=C(OC=1C(Cl)=C(Cl)C=C(Cl)C1C(=O)OCCCCC)C(=O)OC=2C(Cl)=C(Cl)C=C(Cl)C2C(=O)OCCCCC"}, {"compound_id": 2321551, "pref_name": "AMOXICILLIN SODIUM", "inchikey": "BYHDFCISJXIVBV-YWUHCJSESA-M", "inchi": "InChI=1S/C16H19N3O5S.Na/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]"}, {"compound_id": 3437664, "pref_name": "N-[(1-METHYL-1H-PYRAZOLE-4-YL)CARBONYL]-N'-(2-I-PROYLPHENYL)-THIOUREA", "inchikey": "PNUFCXDQMOGOTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4OS/c1-10(2)12-6-4-5-7-13(12)17-15(21)18-14(20)11-8-16-19(3)9-11/h4-10H,1-3H3,(H2,17,18,20,21)", "smiles": "CC(C)c1ccccc1NC(=S)NC(=O)c2cnn(C)c2"}, {"compound_id": 3198498, "pref_name": "PHENYLTRIMETHYLSILANE", "inchikey": "KXFSUVJPEQYUGN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14Si/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3", "smiles": "C=1C=CC(=CC1)[Si](C)(C)C"}, {"compound_id": 3251567, "pref_name": "DICHLOROACETONITRILE", "inchikey": "STZZWJCGRKXEFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HCl2N/c3-2(4)1-5/h2H", "smiles": "ClC(Cl)C#N"}, {"compound_id": 3433658, "pref_name": "METHYL 2-(N-(16-OXOOXACYCLOHEXADECAN-5-YL)SULFAMOYL)BENZOATE", "inchikey": "LDZJMHJOWOBVOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H35NO6S/c1-29-23(26)20-15-10-11-16-21(20)31(27,28)24-19-13-8-6-4-2-3-5-7-9-17-22(25)30-18-12-14-19/h10-11,15-16,19,24H,2-9,12-14,17-18H2,1H3", "smiles": "COC(=O)c1ccccc1S(=O)(=O)NC2CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3442679, "pref_name": "5,6-DIMETHOXY-2-{1-[2-NITROANILINO(THIOXO)METHYL]-4-PIPERIDYL-METHYL}-1-INDANONE", "inchikey": "DXVSKSQOPJSHDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O5S/c1-31-21-13-16-12-17(23(28)18(16)14-22(21)32-2)11-15-7-9-26(10-8-15)24(33)25-19-5-3-4-6-20(19)27(29)30/h3-6,13-15,17H,7-12H2,1-2H3,(H,25,33)", "smiles": "COc1cc2CC(CC3CCN(CC3)C(=S)Nc4ccccc4[N+](=O)[O-])C(=O)c2cc1OC"}, {"compound_id": 3195200, "pref_name": "15,15-DIMETHYL-2,5,8,11,14-PENTAOXAHEXADECANE", "inchikey": "JUVLNFFZRNEVSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O5/c1-13(2,3)18-12-11-17-10-9-16-8-7-15-6-5-14-4/h5-12H2,1-4H3", "smiles": "COCCOCCOCCOCCOC(C)(C)C"}, {"compound_id": 3444286, "pref_name": "2-OXO-2-(3-(THIOPHEN-2-YL)-5-P-TOLYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHYL MORPHOLINE-4-CARBODITHIOATE", "inchikey": "AMILMPLYVWSTHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O2S3/c1-15-4-6-16(7-5-15)18-13-17(19-3-2-12-28-19)22-24(18)20(25)14-29-21(27)23-8-10-26-11-9-23/h2-7,12,18H,8-11,13-14H2,1H3", "smiles": "Cc1ccc(cc1)C2CC(=NN2C(=O)CSC(=S)N3CCOCC3)c4cccs4"}, {"compound_id": 3458148, "pref_name": "1-(4-CHLORO)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "ZRKWKXJDPLESSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClN6/c17-10-7-5-9(6-8-10)14-20-22-16-21-19-13-11-3-1-2-4-12(11)18-15(13)23(14)16/h1-8,18H", "smiles": "Clc1ccc(cc1)c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3246492, "pref_name": "3,4-DIMETHYL-3'-NITROBENZOPHENONE", "inchikey": "NBDNYHATMBDUEB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H13NO3/c1-10-6-7-13(8-11(10)2)15(17)12-4-3-5-14(9-12)16(18)19/h3-9H,1-2H3", "smiles": "O=C(C1=CC=CC(=C1)[N+](=O)[O-])C2=CC=C(C(=C2)C)C"}, {"compound_id": 3214755, "pref_name": "PROXIBARBITAL", "inchikey": "VNLMRPAWAMPLNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)", "smiles": "O=C1NC(=O)C(C(=O)N1)(CC=C)CC(O)C"}, {"compound_id": 3196709, "pref_name": "HEXOPRENALINE", "inchikey": "OXLZNBCNGJWPRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2", "smiles": "OC(CNCCCCCCNCC(O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1"}, {"compound_id": 3439864, "pref_name": "N-METHYL-S-(2,3,4,5,6-PENTABROMOBENZYL)ISOTHIOURONIUM BROMIDE", "inchikey": "UDTIBLUODPJKQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Br5N2S.BrH/c1-16-9(15)17-2-3-4(10)6(12)8(14)7(13)5(3)11;/h2H2,1H3,(H2,15,16);1H", "smiles": "Br.CNC(=N)SCc1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3260730, "pref_name": "C13-AE8S", "inchikey": "VMVQDUSWHRVLBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60O12S/c1-2-3-4-5-6-7-8-9-10-11-12-13-33-14-15-34-16-17-35-18-19-36-20-21-37-22-23-38-24-25-39-26-27-40-28-29-41-42(30,31)32/h2-29H2,1H3,(H,30,31,32)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3227822, "pref_name": "PREGNANEDIOL V", "inchikey": "YWYQTGBBEZQBGO-OQOYYRQQSA-N", "inchi": "InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15-,16+,17-,18+,19+,20+,21-/m1/s1", "smiles": "CC(O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 2125422, "pref_name": "TERCONAZOLE", "inchikey": "BLSQLHNBWJLIBQ-OZXSUGGESA-N", "inchi": "InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1", "smiles": "CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1"}, {"compound_id": 3456678, "pref_name": "3-(2-BROMOPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "RIXAICHRXGTLNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6BrF3OS/c10-6-3-1-2-4-7(6)15-5-8(14)9(11,12)13/h1-4H,5H2", "smiles": "FC(F)(F)C(=O)CSc1ccccc1Br"}, {"compound_id": 3216266, "pref_name": "1,2,4-TRICHLORO-3,5-DINITROBENZENE", "inchikey": "OFMRACCIIIDSDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HCl3N2O4/c7-2-1-3(10(12)13)5(9)6(4(2)8)11(14)15/h1H", "smiles": "[O-][N+](=O)c1c(Cl)c(c(Cl)c(Cl)c1)[N+](=O)[O-]"}, {"compound_id": 3432127, "pref_name": "SID26731876 ", "inchikey": "DSOBMRAAKRDTEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClN3O2/c18-13-8-4-7-12(9-13)14-10-15(23-21-14)17-20-19-16(22-17)11-5-2-1-3-6-11/h1-9,15H,10H2", "smiles": "Clc1cccc(c1)C2=NOC(C2)c3oc(nn3)c4ccccc4"}, {"compound_id": 3437255, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3,5-DIMETHYL-4-(4''-BROMOYPHENYLAZO)PYRAZOLE", "inchikey": "QDPDLBNDSLPUBC-QURGRASLSA-N", "inchi": "InChI=1S/C17H11BrClN5OS/c1-9-15(22-21-12-5-2-10(18)3-6-12)16(25)24(23-9)17-20-13-7-4-11(19)8-14(13)26-17/h2-8,25H,1H3/b22-21+", "smiles": "Cc1nn(c(O)c1N=Nc2ccc(Br)cc2)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3226272, "pref_name": "C.I. DIRECT BLUE 15", "inchikey": "OLSOUGWNONTDCK-MCOZZWBDSA-J", "inchi": "InChI=1S/C34H28N6O16S4/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-31+,40-32+", "smiles": "[Na+].[Na+].[Na+].[Na+].COc1c(N/N=C2/C(=O)c3c(cc(cc3N)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])ccc(c1)c1cc(OC)c(N/N=C2/C(=O)c3c(cc(cc3N)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])cc1"}, {"compound_id": 3437866, "pref_name": "6-(PENTYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "USVRWGBLTXTJJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O/c1-2-3-4-8-19-13-7-5-6-12-11(13)9-15-14-16-10-17-18(12)14/h5-7,9-10H,2-4,8H2,1H3", "smiles": "CCCCCOc1cccc2c1cnc3ncnn23"}, {"compound_id": 3453319, "pref_name": "2-CYANO-5-(DIMETHYLAMINO)-N,N-DIISOPROPYL-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "JQKRVKUVARABNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25N3OS2/c1-10(2)17(11(3)4)13(18)14(9-15)19-7-12(8-20-14)16(5)6/h10-12H,7-8H2,1-6H3", "smiles": "CC(C)N(C(C)C)C(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3458667, "pref_name": "4-BROMO-2-FORMYL-3-HYDROXY-1-METHOXYANTHRAQUINONE", "inchikey": "GLIJYCJSPNBZJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9BrO5/c1-22-16-9(6-18)15(21)12(17)10-11(16)14(20)8-5-3-2-4-7(8)13(10)19/h2-6,21H,1H3", "smiles": "COc1c(C=O)c(O)c(Br)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3249427, "pref_name": "BENZO[B]THIOPHEN-3(2H)-ONE, 4,7-DIMETHYL-2-(3-OXOBENZO[B]THIEN-2(3H)-YLIDENE)-", "inchikey": "LEJFJMYRQZBWHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O2S2/c1-9-7-8-10(2)16-13(9)15(20)18(22-16)17-14(19)11-5-3-4-6-12(11)21-17/h3-8H,1-2H3/b18-17-", "smiles": "Cc1ccc(C)c2c1S/C(=C/1Sc3c(cccc3)C1=O)/C2=O"}, {"compound_id": 3220100, "pref_name": "3-HYDROXY-N-METHYLPYRIDINE-2-CARBOXAMIDE", "inchikey": "FGZZGTRXSOYHIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-8-7(11)6-5(10)3-2-4-9-6/h2-4,10H,1H3,(H,8,11)", "smiles": "CNC(=O)c1ncccc1O"}, {"compound_id": 3209690, "pref_name": "7-[(3-HYDROXYHEXYL)OXY]COUMARIN", "inchikey": "MODGDTPZSCZGEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O4/c1-2-3-12(16)8-9-18-13-6-4-11-5-7-15(17)19-14(11)10-13/h4-7,10,12,16H,2-3,8-9H2,1H3", "smiles": "CCCC(CCOc1ccc2ccc(=O)oc2c1)O"}, {"compound_id": 3436764, "pref_name": "6-(4-BROMOPHENYL)-3-CYANO-N-(4-FLUOROPHENYL)-4-(1-METHYL-1H-PYRROL-2-YL)-2-OXOPYRIDINE-1(2H)-CARBOTHIOAMIDE", "inchikey": "OFOVCNNTVHTUOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16BrFN4OS/c1-29-12-2-3-21(29)19-13-22(15-4-6-16(25)7-5-15)30(23(31)20(19)14-27)24(32)28-18-10-8-17(26)9-11-18/h2-13H,1H3,(H,28,32)", "smiles": "Cn1cccc1C2=C(C#N)C(=O)N(C(=S)Nc3ccc(F)cc3)C(=C2)c4ccc(Br)cc4"}, {"compound_id": 3213679, "pref_name": "TETRACOSAHEXAENOIC ACID", "inchikey": "HPSWUFMMLKGKDS-DNKOKRCQSA-N", "inchi": "InChI=1S/C24H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h12-23H,2-11H2,1H3,(H,25,26)/b13-12+,15-14+,17-16+,19-18+,21-20+,23-22+", "smiles": "CCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(O)=O"}, {"compound_id": 3436485, "pref_name": "2-(4-CHLORO-3-NITROPHENYL)-3-{4-[(2-PHENYL-4-QUINAZOLINYL)AMINO]BENZOYL}-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "BKPQFVYWCFZGAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H17ClN6O3S2/c30-22-15-12-19(16-24(22)36(38)39)28-35(34-29(40)41-28)27(37)18-10-13-20(14-11-18)31-26-21-8-4-5-9-23(21)32-25(33-26)17-6-2-1-3-7-17/h1-16H,(H-,31,32,33,34,37,40)", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)c2sc([S-])n[n+]2C(=O)c3ccc(Nc4nc(nc5ccccc45)c6ccccc6)cc3"}, {"compound_id": 3453781, "pref_name": "N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)-N'-ISOPROPOXYFORMIMIDAMIDE", "inchikey": "JVWARVSGJLYXIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14Cl2N2O/c1-4-5-11-12(14)6-10(7-13(11)15)16-8-17-18-9(2)3/h1,6-9H,5H2,2-3H3,(H,16,17)", "smiles": "CC(C)O\\N=C\\Nc1cc(Cl)c(CC#C)c(Cl)c1"}, {"compound_id": 3438044, "pref_name": "4-(4-BROMOPHENYL)-6-OXO-2-((TETRAHYDRO-2H-PYRAN-2-YL)METHYLTHIO)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "YFPIWRGLNQLULP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16BrN3O2S/c18-12-6-4-11(5-7-12)15-14(9-19)16(22)21-17(20-15)24-10-13-3-1-2-8-23-13/h4-7,13H,1-3,8,10H2,(H,20,21,22)", "smiles": "Brc1ccc(cc1)C2=C(C#N)C(=O)NC(=N2)SCC3CCCCO3"}, {"compound_id": 3229460, "pref_name": "2-(ETHYL(3-METHYLPHENYL)AMINO)ETHYL ACETATE", "inchikey": "KMLMCHZWMDCYPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-4-14(8-9-16-12(3)15)13-7-5-6-11(2)10-13/h5-7,10H,4,8-9H2,1-3H3", "smiles": "CCN(CCOC(=O)C)c1cc(C)ccc1"}, {"compound_id": 3210186, "pref_name": "N,N'-DIACETYL-L-CYSTINE", "inchikey": "YTPQSLLEROSACP-YUMQZZPRSA-N", "inchi": "InChI=1/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)", "smiles": "O=C(O)C(NC(=O)C)CSSCC(NC(=O)C)C(=O)O"}, {"compound_id": 2126015, "pref_name": "BLXA4", "inchikey": "HEDVTGFTYROYFE-RREUNBNVSA-N", "inchi": "InChI=1S/C22H32O5/c1-2-3-4-10-19(23)15-13-17-8-5-6-9-18(17)14-16-21(25)20(24)11-7-12-22(26)27/h5-6,8-9,13-16,19-21,23-25H,2-4,7,10-12H2,1H3,(H,26,27)/b15-13+,16-14+/t19-,20+,21-/m1/s1", "smiles": "CCCCC[C@@H](O)/C=C/c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O"}, {"compound_id": 3429958, "pref_name": "PSEUROTIN A", "inchikey": "SLYDIPAXCVVRNY-UOWMTANKSA-N", "inchi": "InChI=1S/C22H25NO8/c1-4-5-11-14(24)15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-9-7-6-8-10-13/h5-11,14-15,19,24-25,28H,4H2,1-3H3,(H,23,29)/b11-5-/t14-,15-,19+,21+,22+/m0/s1", "smiles": "CC\\C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)c3ccccc3"}, {"compound_id": 3199309, "pref_name": "N-(1,3-DIHYDROXY-4-OXO-4-PYRIDIN-3-YLBUTYL)-N-METHYLNITROUS AMIDE", "inchikey": "ASZSQTMQLBGNKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O4/c1-13(12-17)9(15)5-8(14)10(16)7-3-2-4-11-6-7/h2-4,6,8-9,14-15H,5H2,1H3", "smiles": "CN(C(CC(C(=O)c1cccnc1)O)O)N=O"}, {"compound_id": 3439056, "pref_name": "3-(4-METHOXY-PHENYLCARBAMOYL)-1-[(4-NITRO-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "MXVWUAOTDKHXNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N4O5.ClH/c1-30-19-10-6-17(7-11-19)23-21(27)15-3-2-12-24(13-15)14-20(26)22-16-4-8-18(9-5-16)25(28)29;/h2-13H,14H2,1H3,(H-,22,23,26,27);1H", "smiles": "[Cl-].COc1ccc(NC(=O)c2ccc[n+](CC(=O)Nc3ccc(cc3)[N+](=O)[O-])c2)cc1"}, {"compound_id": 3436320, "pref_name": "N-(2-CHLOROPHENYL)-6-METHYL-2-OXO-4-(THIOPHEN-2-YL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE ", "inchikey": "HPZMBTRYZLUYIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O2S/c1-9-13(15(21)19-11-6-3-2-5-10(11)17)14(20-16(22)18-9)12-7-4-8-23-12/h2-8,14H,1H3,(H,19,21)(H2,18,20,22)", "smiles": "CC1=C(C(NC(=O)N1)c2cccs2)C(=O)Nc3ccccc3Cl"}, {"compound_id": 3221140, "pref_name": "3,4,5-TRICHLOROPYRIDINE-2-CARBOXYLIC ACID", "inchikey": "SKURPVMALGSJSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl3NO2/c7-2-1-10-5(6(11)12)4(9)3(2)8/h1H,(H,11,12)", "smiles": "OC(=O)c1ncc(Cl)c(Cl)c1Cl"}, {"compound_id": 3208495, "pref_name": "FRAXIDIN", "inchikey": "QNFBKOHHLAWWTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3", "smiles": "COc1cc2c(oc(=O)cc2)c(O)c1OC"}, {"compound_id": 3197286, "pref_name": "METHYLPHOSPHONIC DIFLUORIDE", "inchikey": "PQIOSYKVBBWRRI-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3F2OP/c1-5(2,3)4/h1H3", "smiles": "C[P](F)(F)=O"}, {"compound_id": 3230026, "pref_name": "4-(TRIFLUOROMETHYL)ANILINE", "inchikey": "ODGIMMLDVSWADK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2", "smiles": "Nc1ccc(cc1)C(F)(F)F"}, {"compound_id": 3247800, "pref_name": "CYCLOPROPYL 4-ETHYLPHENYL KETONE", "inchikey": "DNNQUDHIAKQKFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c1-2-9-3-5-10(6-4-9)12(13)11-7-8-11/h3-6,11H,2,7-8H2,1H3", "smiles": "CCc1ccc(cc1)C(=O)C1CC1"}, {"compound_id": 3241123, "pref_name": "N-PHENYLACETYLPHENYLALANINE", "inchikey": "LIIPHJDKZNTNII-HNNXBMFYSA-N", "inchi": "InChI=1S/C17H17NO3/c19-16(12-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)(H,20,21)/t15-/m0/s1", "smiles": "OC(=O)[C@H](Cc1ccccc1)NC(=O)Cc2ccccc2"}, {"compound_id": 3451284, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(6-CHLOROBENZO[D]THIAZOL-2-YL)ACETAMIDE", "inchikey": "VLDAWUVFVUZGGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39ClN8OS/c1-19-11-20(2)16-40(15-19)30-37-29(38-31(39-30)41-17-21(3)12-22(4)18-41)23-5-8-25(9-6-23)34-14-28(42)36-32-35-26-10-7-24(33)13-27(26)43-32/h5-10,13,19-22,34H,11-12,14-18H2,1-4H3,(H,35,36,42)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4nc5ccc(Cl)cc5s4)cc3)N6CC(C)CC(C)C6"}, {"compound_id": 3454868, "pref_name": "4-IODO-N-(2-METHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "SZMMLXAGOXMZMN-BMRADRMJSA-N", "inchi": "InChI=1S/C15H12IN3S/c1-19-14(11-5-3-2-4-6-11)18-15(20-19)17-13-9-7-12(16)8-10-13/h2-10H,1H3/b17-15+", "smiles": "CN1S\\C(=N\\c2ccc(I)cc2)\\N=C1c3ccccc3"}, {"compound_id": 2321556, "pref_name": "PERZINFOTEL", "inchikey": "BDABGOLMYNHHTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16)", "smiles": "O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2"}, {"compound_id": 3436862, "pref_name": "(Z)-N,N-DIALLYL-2-(2-NITROBENZYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "BIXCQGZTHAXUIW-PTNGSMBKSA-N", "inchi": "InChI=1S/C14H16N4O2S/c1-3-9-17(10-4-2)14(21)16-15-11-12-7-5-6-8-13(12)18(19)20/h3-8,11H,1-2,9-10H2,(H,16,21)/b15-11-", "smiles": "[O-][N+](=O)c1ccccc1\\C=N/NC(=S)N(CC=C)CC=C"}, {"compound_id": 3254935, "pref_name": "1-OCTANAMINE, 7-METHYL-N,N-BIS(7-METHYLOCTYL)-", "inchikey": "YGLJGOMFUHQSBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H57N/c1-25(2)19-13-7-10-16-22-28(23-17-11-8-14-20-26(3)4)24-18-12-9-15-21-27(5)6/h25-27H,7-24H2,1-6H3", "smiles": "CC(C)CCCCCCN(CCCCCCC(C)C)CCCCCCC(C)C"}, {"compound_id": 2125847, "pref_name": "ARTESUNATE", "inchikey": "FIHJKUPKCHIPAT-AHIGJZGOSA-N", "inchi": "InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1", "smiles": "C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3"}, {"compound_id": 3253662, "pref_name": "2,2,4-TRIMETHYL-1,3-PENTANEDIOL", "inchikey": "JCTXKRPTIMZBJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3", "smiles": "CC(C)C(O)C(C)(C)CO"}, {"compound_id": 3253110, "pref_name": "NONYL NONAN-1-OATE", "inchikey": "WWDHABCVIVMHKP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O2/c1-3-5-7-9-11-13-15-17-20-18(19)16-14-12-10-8-6-4-2/h3-17H2,1-2H3", "smiles": "O=C(OCCCCCCCCC)CCCCCCCC"}, {"compound_id": 3453376, "pref_name": "1-(3-(4-(HEXYLOXY)PHENOXY)PROPYL)-1H-IMIDAZOLE", "inchikey": "SMSROJROAPGQAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N2O2/c1-2-3-4-5-14-21-17-7-9-18(10-8-17)22-15-6-12-20-13-11-19-16-20/h7-11,13,16H,2-6,12,14-15H2,1H3", "smiles": "CCCCCCOc1ccc(OCCCn2ccnc2)cc1"}, {"compound_id": 3253205, "pref_name": "HEXAMETHYLDISTANNANE", "inchikey": "CCRMAATUKBYMPA-UHFFFAOYSA-N", "inchi": "InChI=1/6CH3.2Sn/h6*1H3;;/rC6H18Sn2/c1-7(2,3)8(4,5)6/h1-6H3", "smiles": "C[Sn](C)(C)[Sn](C)(C)C"}, {"compound_id": 3227629, "pref_name": "2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL 2-CYANO-3,3-DIPHENYLACRYLATE", "inchikey": "RYKLYVSCHKVVCC-UHFFFAOYSA-N", "inchi": "InChI=1/C22H19NO4/c1-16(2)21(24)26-13-14-27-22(25)19(15-23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,1,13-14H2,2H3", "smiles": "N#CC(C(=O)OCCOC(=O)C(=C)C)=C(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 2123542, "pref_name": "CROMOLYN SODIUM", "inchikey": "VLARUOGDXDTHEH-UHFFFAOYSA-L", "inchi": "InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2", "smiles": "O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+]"}, {"compound_id": 3255038, "pref_name": "1-ETHYL-4-METHYLQUINOLINIUM TOLUENE-P-SULPHONATE", "inchikey": "IVVQOSKVQMKYEQ-UHFFFAOYSA-M", "inchi": "InChI=1/C12H14N.C7H8O3S/c1-3-13-9-8-10(2)11-6-4-5-7-12(11)13;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.C=1C=CC=2C(C1)=C(C=C[N+]2CC)C"}, {"compound_id": 3219707, "pref_name": "1-CYCLOHEXYLETHANOL", "inchikey": "JMSUNAQVHOHLMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-7(9)8-5-3-2-4-6-8/h7-9H,2-6H2,1H3", "smiles": "CC(O)C1CCCCC1"}, {"compound_id": 2319557, "pref_name": "CEP-1347", "inchikey": "SCMLRESZJCKCTC-KMYQRJGFSA-N", "inchi": "InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1", "smiles": "CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O"}, {"compound_id": 3204315, "pref_name": "N,N'-DIPHENYLBENZAMIDINE", "inchikey": "PMYWPCUIMGLRHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2/c1-4-10-16(11-5-1)19(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H,(H,20,21)", "smiles": "N(C(=Nc1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3457573, "pref_name": "4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-2-[(4-PHENYLPIPERAZIN-1-YL)METHYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "SJVCWDGSPLMPGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N7O/c1-18-22-27(20(28)26(18)10-5-9-23-11-8-21-16-23)17-24-12-14-25(15-13-24)19-6-3-2-4-7-19/h2-4,6-8,11,16H,5,9-10,12-15,17H2,1H3", "smiles": "CC1=NN(CN2CCN(CC2)c3ccccc3)C(=O)N1CCCn4ccnc4"}, {"compound_id": 3452158, "pref_name": "4-[4-(2-AMINO-6-PHENYL-PYRIMIDIN-4-YL)-PHENYLAMINO]-CHROMEN-2-ONE", "inchikey": "WGQDJWUCTGXIMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N4O2/c26-25-28-20(16-6-2-1-3-7-16)14-21(29-25)17-10-12-18(13-11-17)27-22-15-24(30)31-23-9-5-4-8-19(22)23/h1-15,27H,(H2,26,28,29)", "smiles": "Nc1nc(cc(n1)c2ccc(NC3=CC(=O)Oc4ccccc34)cc2)c5ccccc5"}, {"compound_id": 3427710, "pref_name": "5-BUTYL-2-(2-NITRO-PHENYL)-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "DEYPAOCOYLNSFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N8O3/c1-2-3-12-24-29-33(22-10-6-7-11-23(22)34(36)37)26(35)32(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-27-30-31-28-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,27,28,30,31)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5[N+](=O)[O-]"}, {"compound_id": 3256093, "pref_name": "ACETIC ACID, [(2,5-DICHLOROPHENYL)THIO]-", "inchikey": "DCXXCTCEJFBLPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O2S/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)", "smiles": "OC(=O)CSc1c(Cl)ccc(Cl)c1"}, {"compound_id": 3244932, "pref_name": "CHROMATE(1-), BIS[2-(3-CHLOROPHENYL)-2,4-DIHYDRO-4-[[2-HYDROXY-5-(METHYLSULFONYL)PHENYL]AZO]-5-METHYL-3H-PYRAZOL-3-ONATO(2-)]-, HYDROGEN, COMPD. WITH [1R-(1ALPHA,4ABETA,10AALPHA)]-1,2,3,4,4A,9,10,10A-OCTAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL", "inchikey": "FXJCLCVCSRFXDE-PITWOHDASA-M", "inchi": "InChI=1S/C20H31N.2C17H14ClN4O4S.Cr/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;2*1-10-16(17(24)22(21-10)12-5-3-4-11(18)8-12)20-19-14-9-13(27(2,25)26)6-7-15(14)23;/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;2*3-9,23H,1-2H3;/q;2*-1;+3/p-1/b;2*20-19+;/t18-,19-,20+;;;/m0.../s1", "smiles": "[H+].[Cr+3].[H][C@@]12CCC3=C(C=CC(=C3)C(C)C)[C@@]1(C)CCC[C@@]2(C)CN.CC1=NN(C(=O)[C-]1N=NC1=CC(=CC=C1[O-])S(C)(=O)=O)C1=CC=CC(Cl)=C1.CC1=NN(C(=O)[C-]1N=NC1=CC(=CC=C1[O-])S(C)(=O)=O)C1=CC=CC(Cl)=C1"}, {"compound_id": 3242865, "pref_name": "(R)-A-AMINOCYCLOHEXA-1,4-DIENE-1-ACETIC ACID", "inchikey": "JBJJTCGQCRGNOL-SSDOTTSWSA-N", "inchi": "InChI=1/C8H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)", "smiles": "O=C(O)C(N)C1=CCC=CC1"}, {"compound_id": 3207040, "pref_name": "3,3-BIS(4-HYDROXY-2,5-XYLYL)PHTHALIDE", "inchikey": "PXCIPOXPHMTCIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22O4/c1-13-11-21(25)15(3)9-19(13)24(20-10-16(4)22(26)12-14(20)2)18-8-6-5-7-17(18)23(27)28-24/h5-12,25-26H,1-4H3", "smiles": "Cc1cc(c(C)cc1O)C1(OC(=O)c2c1cccc2)c1c(C)cc(O)c(C)c1"}, {"compound_id": 3252918, "pref_name": "2-ETHOXY-2-OXOETHYL BUTYRATE", "inchikey": "KNDOPHVKTCRRPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-3-5-7(9)12-6-8(10)11-4-2/h3-6H2,1-2H3", "smiles": "CCCC(=O)OCC(=O)OCC"}, {"compound_id": 3433424, "pref_name": "ACETAMIDINE", "inchikey": "OQLZINXFSUDMHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)", "smiles": "CC(=N)N"}, {"compound_id": 2320255, "pref_name": "DP001", "inchikey": "UHMPCVGLSKFXHR-NAQZCRMNSA-N", "inchi": "InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22+,23-,24+,25+,27+/m0/s1", "smiles": "C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O"}, {"compound_id": 3258234, "pref_name": "4-(4-AMINOBUTYL)OXAZOLIDINE-2,5-DIONE", "inchikey": "FCATYYOPYTXOIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12N2O3/c8-4-2-1-3-5-6(10)12-7(11)9-5/h5H,1-4,8H2,(H,9,11)", "smiles": "O=C1OC(=O)C(N1)CCCCN"}, {"compound_id": 3438093, "pref_name": "ETHYL 3-(1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-3-OXO-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBONYL)BENZOATE", "inchikey": "KDEQMBDBTXHXLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18Cl2N2O5/c1-2-34-25(33)16-5-3-4-15(14-16)22(30)21-23(31)28(19-10-6-17(26)7-11-19)29(24(21)32)20-12-8-18(27)9-13-20/h3-14,31H,2H2,1H3", "smiles": "CCOC(=O)c1cccc(c1)C(=O)C2=C(O)N(N(C2=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3442188, "pref_name": "8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYL-2-(4-METHYLBENZYL)PHTHALAZIN-1(2H)-ONE", "inchikey": "AQWDCQFFOPFMKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4O4/c1-14-8-10-16(11-9-14)13-27-22(28)21-17(15(2)26-27)6-5-7-18(21)31-23-24-19(29-3)12-20(25-23)30-4/h5-12H,13H2,1-4H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(Cc4ccc(C)cc4)C(=O)c23)C)n1"}, {"compound_id": 3220009, "pref_name": "BUTANOIC ACID, 2,4-DIAMINO-, HYDROCHLORIDE (1:2)", "inchikey": "CKAAWCHIBBNLOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10N2O2.2ClH/c5-2-1-3(6)4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H", "smiles": "Cl.Cl.NCCC(N)C(=O)O"}, {"compound_id": 3453341, "pref_name": "N-(2-METHOXY-5-NITROPHENYL)-4-NITROBENZENESULFONAMIDE", "inchikey": "KAUCWJXQOCJYTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O7S/c1-23-13-7-4-10(16(19)20)8-12(13)14-24(21,22)11-5-2-9(3-6-11)15(17)18/h2-8,14H,1H3", "smiles": "COc1ccc(cc1NS(=O)(=O)c2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3254399, "pref_name": "TETRASODIUM 4-AMINO-5-HYDROXY-6-[[2-METHOXY-5-METHYL-4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-3-[[4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "XFFMTXSFQAZAMM-UHFFFAOYSA-J", "inchi": "InChI=1/C28H29N5O20S6.4Na/c1-15-11-19(20(51-2)14-21(15)55(37,38)10-8-53-59(48,49)50)31-33-27-23(57(42,43)44)13-16-12-22(56(39,40)41)26(25(29)24(16)28(27)34)32-30-17-3-5-18(6-4-17)54(35,36)9-7-52-58(45,46)47;;;;/h3-6,11-14,34H,7-10,29H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(N=NC=2C(N)=C3C(O)=C(N=NC=4C=C(C(=CC4OC)S(=O)(=O)CCOS(=O)(=O)[O-])C)C(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1"}, {"compound_id": 3460242, "pref_name": "2-BUTYL-1-[[(1H-TETRAZOLE-5-YL)BIPHENYL-4-YL]METHYL)]-NBUTYL-1H-BENZIMIDAZOL-5-AMINE", "inchikey": "CVQWUTSERSTCSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33N7/c1-3-5-11-28-31-26-19-23(30-18-6-4-2)16-17-27(26)36(28)20-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29-32-34-35-33-29/h7-10,12-17,19,30H,3-6,11,18,20H2,1-2H3,(H,32,33,34,35)", "smiles": "CCCCNc1ccc2c(c1)nc(CCCC)n2Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3450660, "pref_name": "1-[(6-CHLOROPYRIDIN-3-YL)METHYL]PIPERAZINE-2,3-DIONE 3-THIOSEMICARBAZONE", "inchikey": "OASMCRWETNVZGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClN6OS/c12-8-2-1-7(5-15-8)6-18-4-3-14-9(10(18)19)16-17-11(13)20/h1-2,5H,3-4,6H2,(H,14,16)(H3,13,17,20)", "smiles": "NC(=S)N\\N=C/1\\NCCN(Cc2ccc(Cl)nc2)C1=O"}, {"compound_id": 3241253, "pref_name": "4-(1-BROMO-2-PHENYLETHYL)-1,1'-BIPHENYL", "inchikey": "DGJADIBNFSHTMY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H17Br/c21-20(15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2", "smiles": "BrC(C=1C=CC(=CC1)C=2C=CC=CC2)CC=3C=CC=CC3"}, {"compound_id": 3226438, "pref_name": "BUTANOIC ACID, 3,3-DIMETHYL-", "inchikey": "MLMQPDHYNJCQAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)", "smiles": "CC(C)(C)CC(=O)O"}, {"compound_id": 3447955, "pref_name": "2-METHYL-N-(4-(P-TOLYLOXY)BENZYL)-2H-INDAZOLE-3-CARBOXAMIDE", "inchikey": "PEVKUUBYRCLLQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O2/c1-16-7-11-18(12-8-16)28-19-13-9-17(10-14-19)15-24-23(27)22-20-5-3-4-6-21(20)25-26(22)2/h3-14H,15H2,1-2H3,(H,24,27)", "smiles": "Cc1ccc(Oc2ccc(CNC(=O)c3c4ccccc4nn3C)cc2)cc1"}, {"compound_id": 3434308, "pref_name": "(E)-13-(2-(4-BROMO-2-CHLOROPHENOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "COXJGFFTHPGUCX-LGUFXXKBSA-N", "inchi": "InChI=1S/C23H31BrClNO5/c24-18-13-14-21(20(25)16-18)30-17-23(28)31-26-19-10-7-5-3-1-2-4-6-8-12-22(27)29-15-9-11-19/h13-14,16H,1-12,15,17H2/b26-19+", "smiles": "Clc1cc(Br)ccc1OCC(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3441714, "pref_name": "(1R,3S,5S,5AS,7S,9R,9AS,9BR)-5-HYDROXY-1,3-DIMETHOXY-7,9A-DIMETHYL-6-METHYLENE-1,3,5,5A,6,7,8,9,9A,9B-DECAHYDRONAPHTHO[2,1-C]FURAN-9-YL 3-PHENYLPROPANOATE", "inchikey": "RHYMAECQOXIJAK-WWRMZXHISA-N", "inchi": "InChI=1S/C26H34O6/c1-15-13-20(31-21(28)12-11-17-9-7-6-8-10-17)26(3)22(16(15)2)19(27)14-18-23(26)25(30-5)32-24(18)29-4/h6-10,14-15,19-20,22-25,27H,2,11-13H2,1,3-5H3/t15-,19-,20+,22+,23+,24-,25+,26-/m0/s1", "smiles": "CO[C@@H]1O[C@H](OC)C2=C[C@H](O)[C@H]3C(=C)[C@@H](C)C[C@@H](OC(=O)CCc4ccccc4)[C@]3(C)[C@@H]12"}, {"compound_id": 3250376, "pref_name": "O-DEMETHYL MURAGLITAZAR", "inchikey": "IDSGPTAKWHAXDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N2O7/c1-19-25(29-27(36-19)21-5-3-2-4-6-21)15-16-35-23-11-7-20(8-12-23)17-30(18-26(32)33)28(34)37-24-13-9-22(31)10-14-24/h2-14,31H,15-18H2,1H3,(H,32,33)", "smiles": "Cc1c(CCOc2ccc(cc2)CN(CC(=O)O)C(=O)Oc2ccc(cc2)O)nc(c2ccccc2)o1"}, {"compound_id": 3262094, "pref_name": "(2-(PERFLUOROOCTYL)-1-ETHYL)BIS(2-HYDROXYETHYL)METHYLAMMONIUM IODIDE", "inchikey": "JRKJESUMGCTNMA-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H17F17NO2.HI/c1-33(4-6-34,5-7-35)3-2-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32;/h34-35H,2-7H2,1H3;1H/q+1;/p-1", "smiles": "C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C[N+](C)(CCO)CCO.[I-]"}, {"compound_id": 3218000, "pref_name": "2-(3,4-DICHLOROPHENYL)-5-PHENYLOXAZOLE", "inchikey": "KNHKDAVYOIBWDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2NO/c16-12-7-6-11(8-13(12)17)15-18-9-14(19-15)10-4-2-1-3-5-10/h1-9H", "smiles": "Clc1c(Cl)cc(cc1)c1ncc(o1)c1ccccc1"}, {"compound_id": 3453747, "pref_name": "1-[6-FLUORO-2-(METHYLTHIO)BENZOTHIAZOL-5-YL]-3-METHYL-4-DIFLUOROMETHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "AYHHQWWTDIFPCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F3N4OS2/c1-5-17-19(12(20)18(5)10(14)15)8-4-7-9(3-6(8)13)22-11(16-7)21-2/h3-4,10H,1-2H3", "smiles": "CSc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2s1"}, {"compound_id": 3432126, "pref_name": "(Z)-3',4'-DIHYDROXYAURONE ", "inchikey": "HCBULGQMULJTCM-ZSOIEALJSA-N", "inchi": "InChI=1S/C15H10O4/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H/b14-8-", "smiles": "Oc1ccc(\\C=C\\2/Oc3ccccc3C2=O)cc1O"}, {"compound_id": 3217283, "pref_name": "C.I.BASIC VIOLET 11", "inchikey": "UOKMUTMXUMSRKM-UHFFFAOYSA-M", "inchi": "InChI=1S/C30H35N2O3/c1-6-31(7-2)21-15-17-25-27(19-21)35-28-20-22(32(8-3)9-4)16-18-26(28)29(25)23-13-11-12-14-24(23)30(33)34-10-5/h11-20H,6-10H2,1-5H3/q+1", "smiles": "[Cl-].CCOC(=O)c1c(cccc1)c1c2ccc(cc2[o+]c2c1ccc(c2)N(CC)CC)N(CC)CC"}, {"compound_id": 3200551, "pref_name": "DICLONIXIN", "inchikey": "IFMIBXMJNXNGHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2N2O2/c13-8-4-1-5-9(10(8)14)16-11-7(12(17)18)3-2-6-15-11/h1-6H,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1cccnc1Nc2cccc(Cl)c2Cl"}, {"compound_id": 3225854, "pref_name": "2-BROMOHEXANE", "inchikey": "NEBYCXAKZCQWAW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13Br/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3", "smiles": "BrC(C)CCCC"}, {"compound_id": 3212631, "pref_name": "5,5'-BIS(\u00df-C-GLUCOPYRANOSYLOXY)-9,9',10,10'-TETRAHYDRO-4,4'-DIHYDROXY-10,10'-DIOXO[9,9'-BIANTHRACENE]-2,2'-DICARBOXYLIC ACID", "inchikey": "IPQVTOJGNYVQEO-JLDSCGAUSA-N", "inchi": "InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25?,26?,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cccc3C(C4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C(O)=O)c8cc(cc(O)c8C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O;[Ca++].OC[C@H]1O[C@@H](Oc2cccc3C(C4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C([O-])=O)c8cc(cc(O)c8C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3205789, "pref_name": "4-HYDROXY-3-NITROPHENYLACETIC ACID", "inchikey": "QBHBHOSRLDPIHG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)", "smiles": "O=C(O)CC1=CC=C(O)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3245723, "pref_name": "3-THIOPHENECARBOXYLIC ACID", "inchikey": "YNVOMSDITJMNET-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)", "smiles": "OC(=O)c1cscc1"}, {"compound_id": 3210364, "pref_name": "MARRUBIIN", "inchikey": "HQLLRHCTVDVUJB-OBHOOXMTSA-N", "inchi": "InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1", "smiles": "C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C"}, {"compound_id": 3259881, "pref_name": "BUTYLAMINE", "inchikey": "HQABUPZFAYXKJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3", "smiles": "CCCCN"}, {"compound_id": 3227794, "pref_name": "NORFLOXACIN SUCCINIL", "inchikey": "ONOFKJOCWGUUAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22FN3O6/c1-2-22-11-13(20(29)30)19(28)12-9-14(21)16(10-15(12)22)23-5-7-24(8-6-23)17(25)3-4-18(26)27/h9-11H,2-8H2,1H3,(H,26,27)(H,29,30)", "smiles": "CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(CC3)C(=O)CCC(O)=O"}, {"compound_id": 3212201, "pref_name": "CYCLOHEXANOL, 5-METHYL-2-(1-METHYLETHYL)-, (1S,2R,5R)-", "inchikey": "NOOLISFMXDJSKH-BBBLOLIVSA-N", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10+/m1/s1", "smiles": "CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O"}, {"compound_id": 3193173, "pref_name": "5-[[4-(AMINOSULPHONYL)-2-NITROPHENYL]AMINO]-2-[[4-[[4-(AMINOSULPHONYL)-2-NITROPHENYL]AMINO]PHENYL]AMINO]BENZENESULPHONIC ACID", "inchikey": "MLOVXTFKTATMKP-UHFFFAOYSA-N", "inchi": "InChI=1/C24H21N7O11S3/c25-43(36,37)17-6-9-19(22(12-17)30(32)33)27-14-1-3-15(4-2-14)28-21-8-5-16(11-24(21)45(40,41)42)29-20-10-7-18(44(26,38)39)13-23(20)31(34)35/h1-13,27-29H,(H2,25,36,37)(H2,26,38,39)(H,40,41,42)", "smiles": "O=[N+]([O-])C1=CC(=CC=C1NC2=CC=C(C=C2)NC3=CC=C(C=C3S(=O)(=O)O)NC4=CC=C(C=C4[N+](=O)[O-])S(=O)(=O)N)S(=O)(=O)N"}, {"compound_id": 3431891, "pref_name": "TRANS-N-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)-3-CHLOROPHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "QMOJTBYMFQXLLU-WGSAOQKQSA-N", "inchi": "InChI=1S/C29H31Cl2N9O/c1-38-11-13-39(14-12-38)18-6-8-19(9-7-18)40-28-24(27(32)33-16-34-28)25(37-40)20-10-5-17(15-22(20)31)35-29-36-23-4-2-3-21(30)26(23)41-29/h2-5,10,15-16,18-19H,6-9,11-14H2,1H3,(H,35,36)(H2,32,33,34)/t18-,19-", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@H](CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)cc4Cl)c7c(N)ncnc37"}, {"compound_id": 3231625, "pref_name": "ROMURTIDE", "inchikey": "FKHUGQZRBPETJR-RXSRXONKSA-N", "inchi": "InChI=1S/C43H78N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34(52)45-26-21-20-22-32(42(58)59)48-35(53)25-24-31(39(44)55)49-40(56)28(2)46-41(57)29(3)61-38-36(47-30(4)51)43(60)62-33(27-50)37(38)54/h28-29,31-33,36-38,43,50,54,60H,5-27H2,1-4H3,(H2,44,55)(H,45,52)(H,46,57)(H,47,51)(H,48,53)(H,49,56)(H,58,59)/t28-,29+,31+,32+,33+,36+,37+,38+,43?/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)C(O)=O"}, {"compound_id": 3240233, "pref_name": "4-PIPERIDINECARBONITRILE, 3-METHYL-1-((4-METHYLPHENYL)SULFONYL)-4-PHENYL-, (3R,4S)-REL-", "inchikey": "XFZXKHZEHPBOOY-PXNSSMCTSA-N", "inchi": "InChI=1S/C20H22N2O2S/c1-16-8-10-19(11-9-16)25(23,24)22-13-12-20(15-21,17(2)14-22)18-6-4-3-5-7-18/h3-11,17H,12-14H2,1-2H3/t17-,20-/m0/s1", "smiles": "C[C@H]1CN(CC[C@@]1(C#N)c1ccccc1)S(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3242976, "pref_name": "2-CHLORO-N-(2,6-DICHLOROPHENYL)ACETAMIDE", "inchikey": "CZAFLRAOEDDMCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl3NO/c9-4-7(13)12-8-5(10)2-1-3-6(8)11/h1-3H,4H2,(H,12,13)", "smiles": "ClCC(=O)Nc1c(Cl)cccc1Cl"}, {"compound_id": 3248093, "pref_name": "DI-C4-4 ALKYL SULFOSUCCINATE", "inchikey": "YPDHMBTYUUZFOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O7S/c1-3-5-7-18-11(13)9-10(20(15,16)17)12(14)19-8-6-4-2/h10H,3-9H2,1-2H3,(H,15,16,17)", "smiles": "CCCCOC(=O)CC(C(=O)OCCCC)S(=O)(=O)O"}, {"compound_id": 3241090, "pref_name": "DECARBAMOYLGONYAUTOXIN 1", "inchikey": "AXKNFGCPJPRVCA-LIIKNNTCSA-N", "inchi": "InChI=1/C9H16N6O8S/c10-6-12-5-3(2-16)15(19)7(11)14-1-4(23-24(20,21)22)9(17,18)8(5,14)13-6/h3-5,11,16-19H,1-2H2,(H3,10,12,13)(H,20,21,22)/t3-,4?,5-,8-/s2", "smiles": "[H][C@@]12NC(=N)N[C@]11N(CC(OS(O)(=O)=O)C1(O)O)C(=N)N(O)[C@@]2([H])CO"}, {"compound_id": 3240006, "pref_name": "3-ACETOXY-24-NOR-3\u00df-CHOL-5-EN-23-OIC ACID", "inchikey": "COSNVBYTQXPMFE-NXBNXRBISA-N", "inchi": "InChI=1/C25H38O4/c1-15(13-23(27)28)20-7-8-21-19-6-5-17-14-18(29-16(2)26)9-11-24(17,3)22(19)10-12-25(20,21)4/h5,15,18-22H,6-14H2,1-4H3,(H,27,28)", "smiles": "O=C(O)CC(C)C1CCC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC12C"}, {"compound_id": 3446254, "pref_name": "N-(4-ACETYL-2-OCTYLOXYPHENYL)METHANESULFONAMIDE", "inchikey": "RBVVMSDGLVWZMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO4S/c1-4-5-6-7-8-9-12-22-17-13-15(14(2)19)10-11-16(17)18-23(3,20)21/h10-11,13,18H,4-9,12H2,1-3H3", "smiles": "CCCCCCCCOc1cc(ccc1NS(=O)(=O)C)C(=O)C"}, {"compound_id": 3446292, "pref_name": "(2S,3R)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(3-BENZYL-1-(4-METHOXYPHENETHYL)UREIDO)-3-METHYLPENTANAMIDE", "inchikey": "HQIZTKIVAGVQSJ-DARIETRTSA-N", "inchi": "InChI=1S/C40H52N4O8/c1-6-26(2)33(44(22-21-27-17-19-30(48-5)20-18-27)39(47)42-24-28-13-9-7-10-14-28)37(46)43-31(23-32(41)45)34-35(49-25-29-15-11-8-12-16-29)36-38(50-34)52-40(3,4)51-36/h7-20,26,31,33-36,38H,6,21-25H2,1-5H3,(H2,41,45)(H,42,47)(H,43,46)/t26-,31+,33+,34+,35-,36+,38+/m1/s1", "smiles": "CC[C@@H](C)[C@H](N(CCc1ccc(OC)cc1)C(=O)NCc2ccccc2)C(=O)N[C@@H](CC(=O)N)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5"}, {"compound_id": 3433977, "pref_name": "(DIETHYL PHOSPHORIC)-2-(4-NITROPHENOXY)-N'-(2-OXOINDOLIN-3-YLIDENE)ACETOHYDRAZONIC ANHYDRIDE", "inchikey": "WXVDPCLFFUWHBI-PYCFMQQDSA-N", "inchi": "InChI=1S/C20H21N4O8P/c1-3-30-33(28,31-4-2)32-18(13-29-15-11-9-14(10-12-15)24(26)27)22-23-19-16-7-5-6-8-17(16)21-20(19)25/h5-12H,3-4,13H2,1-2H3,(H,21,23,25)/b22-18-", "smiles": "CCOP(=O)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\COc3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3219020, "pref_name": "3-CHLORO-2-HYDROXYPROPANE-1-SULFONIC ACID", "inchikey": "DDLBHIIDBLGOTE-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H7ClO4S/c4-1-3(5)2-9(6,7)8/h3,5H,1-2H2,(H,6,7,8)/t3-/m1/s1", "smiles": "OC(CCl)CS(=O)(=O)O"}, {"compound_id": 3203355, "pref_name": "2-(2-(1-PYRROLIDINYL)ETHYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE", "inchikey": "UOWPTFYGZGEOLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2OS/c16-13-11-5-1-2-6-12(11)17-15(13)10-9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-10H2", "smiles": "O=c1n(CCN2CCCC2)sc2ccccc12"}, {"compound_id": 3435923, "pref_name": "3-PHENOXYMETHYL)-6-(3-OXO-3-PHENYLPROPYL)[1,2,4]-TRIAZOLO-[3,4-B][1,3,4]-THIADIAZOLE", "inchikey": "QVAAAKHXUMEEKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O2S/c24-16(14-7-3-1-4-8-14)11-12-18-22-23-17(20-21-19(23)26-18)13-25-15-9-5-2-6-10-15/h1-10H,11-13H2", "smiles": "O=C(CCc1nn2c(COc3ccccc3)nnc2s1)c4ccccc4"}, {"compound_id": 3430452, "pref_name": "PROCOCENE I", "inchikey": "CPTJXGLQLVPIGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3", "smiles": "COc1ccc2C=CC(C)(C)Oc2c1"}, {"compound_id": 3246399, "pref_name": "METHYL FURFURYL TRISULFIDE", "inchikey": "ORKOECRFEGYATC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8OS3/c1-8-10-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3", "smiles": "CSSSCC1=CC=CO1"}, {"compound_id": 3457435, "pref_name": "3-((5-(4-(4-FLUOROBENZYLOXY)BENZYLIDENE)-3-METHYL-4-OXOTHIAZOLIDIN-2-YLIDENE)AMINO)BENZOIC ACID", "inchikey": "GSDSUGQVWJDDHF-RJRBAZHUSA-N", "inchi": "InChI=1S/C25H19FN2O4S/c1-28-23(29)22(33-25(28)27-20-4-2-3-18(14-20)24(30)31)13-16-7-11-21(12-8-16)32-15-17-5-9-19(26)10-6-17/h2-14H,15H2,1H3,(H,30,31)/b22-13-,27-25+", "smiles": "CN1\\C(=N/c2cccc(c2)C(=O)O)\\S\\C(=C/c3ccc(OCc4ccc(F)cc4)cc3)\\C1=O"}, {"compound_id": 3252677, "pref_name": "BENZENE, 1-CHLORO-2-ISOCYANATO-", "inchikey": "NOHQUGRVHSJYMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H", "smiles": "Clc1ccccc1N=C=O"}, {"compound_id": 3252257, "pref_name": "6-NITRO-2-PHENYLQUINOLIN-4-OL", "inchikey": "KFCTXLVNHOGMHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O3/c18-15-9-14(10-4-2-1-3-5-10)16-13-7-6-11(17(19)20)8-12(13)15/h1-9H,(H,16,18)", "smiles": "[O-][N+](=O)c1cc2c([nH]c(cc2=O)c2ccccc2)cc1"}, {"compound_id": 3451197, "pref_name": "METHYL 3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-4-OXO-3H-IMIDAZO[4,5-C]PYRIDINE-5(4H)-CARBOXYLATE", "inchikey": "ONIVDHBOCVXQHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N7O3/c1-3-4-9-22-27-21-14-15-32(26(35)36-2)25(34)23(21)33(22)16-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24-28-30-31-29-24/h5-8,10-15H,3-4,9,16H2,1-2H3,(H,28,29,30,31)", "smiles": "CCCCc1nc2C=CN(C(=O)OC)C(=O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3431145, "pref_name": "4-(3-(4-METHOXYPHENYL)THIOUREIDO)-N-(5-METHYLISOXAZOL-3-YL)BENZENESULFONAMIDE ", "inchikey": "JBZWPSNDQPMIRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O4S2/c1-12-11-17(21-26-12)22-28(23,24)16-9-5-14(6-10-16)20-18(27)19-13-3-7-15(25-2)8-4-13/h3-11H,1-2H3,(H,21,22)(H2,19,20,27)", "smiles": "COc1ccc(NC(=S)Nc2ccc(cc2)S(=O)(=O)Nc3cc(C)on3)cc1"}, {"compound_id": 3232963, "pref_name": "1-NONYNE", "inchikey": "OSSQSXOTMIGBCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h1H,4-9H2,2H3", "smiles": "CCCCCCCC#C"}, {"compound_id": 3202404, "pref_name": "FERROCENE", "inchikey": "KTWOOEGAPBSYNW-UHFFFAOYSA-N", "inchi": "InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2", "smiles": "[Fe+2].C=1C=C[CH-]C1.C=1C=C[CH-]C1"}, {"compound_id": 2125839, "pref_name": "ARHALOFENATE", "inchikey": "BJBCSGQLZQGGIQ-QGZVFWFLSA-N", "inchi": "InChI=1S/C19H17ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)/t17-/m1/s1", "smiles": "CC(=O)NCCOC(=O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1"}, {"compound_id": 3236537, "pref_name": "5-METHOXY-2-((METHYLTHIO)METHYL)-4-PYRIMIDINYL DIMETHYLCARBAMATE", "inchikey": "MIVZPPWQZAABAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O3S/c1-13(2)10(14)16-9-7(15-3)5-11-8(12-9)6-17-4/h5H,6H2,1-4H3", "smiles": "COc1cnc(CSC)nc1OC(=O)N(C)C"}, {"compound_id": 3216386, "pref_name": "ACETIC ACID, 1,7,7-TRIMETHYL-BICYCLO[2.2.1]HEPT-2-YL ESTER", "inchikey": "KGEKLUUHTZCSIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3", "smiles": "CC(=O)OC1CC2CCC1(C)C2(C)C"}, {"compound_id": 3211612, "pref_name": "5-METHYL-5-PHENYLHEXAN-3-ONE", "inchikey": "VEZKFOIEZCNFBT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O/c1-4-12(14)10-13(2,3)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3", "smiles": "O=C(CC)CC(C=1C=CC=CC1)(C)C"}, {"compound_id": 3434044, "pref_name": "METHYL 7-TOSYLPHENAZINE-1-CARBOXYLATE", "inchikey": "KBVKQWGDPUXJDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O4S/c1-13-6-8-14(9-7-13)28(25,26)15-10-11-17-19(12-15)22-18-5-3-4-16(20(18)23-17)21(24)27-2/h3-12H,1-2H3", "smiles": "COC(=O)c1cccc2nc3cc(ccc3nc12)S(=O)(=O)c4ccc(C)cc4"}, {"compound_id": 3261015, "pref_name": "2,2'-SULFONYL BISETHANOL", "inchikey": "QQLILYBIARWEIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O4S/c5-1-3-9(7,8)4-2-6/h5-6H,1-4H2", "smiles": "OCCS(=O)(=O)CCO"}, {"compound_id": 3202844, "pref_name": "PROPANEPEROXOIC ACID, 2,2-DIMETHYL-, 1,1-DIMETHYLPROPYL ESTER", "inchikey": "AQKYLAIZOGOPAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c1-7-10(5,6)13-12-8(11)9(2,3)4/h7H2,1-6H3", "smiles": "CCC(C)(C)OOC(=O)C(C)(C)C"}, {"compound_id": 3219571, "pref_name": "1,2-DIPHENYL-4-[2-(PHENYLSULPHONYL)ETHYL]PYRAZOLIDINE-3,5-DIONE", "inchikey": "DQUYGWDNTAETLI-UHFFFAOYSA-N", "inchi": "InChI=1/C23H20N2O4S/c26-22-21(16-17-30(28,29)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2", "smiles": "O=C1N(C=2C=CC=CC2)N(C=3C=CC=CC3)C(=O)C1CCS(=O)(=O)C=4C=CC=CC4"}, {"compound_id": 3215497, "pref_name": "METHANESULFONYL CHLORIDE, TRICHLORO-", "inchikey": "ZCPSWAFANXCCOT-UHFFFAOYSA-N", "inchi": "InChI=1S/CCl4O2S/c2-1(3,4)8(5,6)7", "smiles": "ClC(Cl)(Cl)S(=O)(=O)Cl"}, {"compound_id": 3208348, "pref_name": "DISODIUM 5-[[4-[[[[4-[(3-SULPHONATOPHENYL)AZO]PHENYL]AMINO]CARBONYL]AMINO]PHENYL]AZO]SALICYLATE", "inchikey": "ZQDLRMQXMSYIFI-UHFFFAOYSA-L", "inchi": "InChI=1/C26H20N6O7S.2Na/c33-24-13-12-21(15-23(24)25(34)35)32-30-19-10-6-17(7-11-19)28-26(36)27-16-4-8-18(9-5-16)29-31-20-2-1-3-22(14-20)40(37,38)39;;/h1-15,33H,(H,34,35)(H2,27,28,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC(=O)NC3=CC=C(N=NC4=CC=CC(=C4)S(=O)(=O)[O-])C=C3)=CC=C1O"}, {"compound_id": 3229342, "pref_name": "THIDIAZURON", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)", "smiles": "O=C(Nc1cnns1)Nc1ccccc1"}, {"compound_id": 3221366, "pref_name": "ETHANESULFONAMIDE, 2-((((2-CHLOROETHYL)NITROSOAMINO)CARBONYL)AMINO)-N-METHYL-", "inchikey": "SATDQZURIZSSKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13ClN4O4S/c1-8-16(14,15)5-3-9-6(12)11(10-13)4-2-7/h8H,2-5H2,1H3,(H,9,12)", "smiles": "CNS(=O)(=O)CCN=C(N(CCCl)N=O)O"}, {"compound_id": 3226326, "pref_name": "1,2,4-TRIS(2-HYDROXYETHYL)-1,2,4-TRIAZOLIDINE-3,5-DIONE", "inchikey": "ALVBRJRQOKFZPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N3O5/c12-4-1-9-7(15)10(2-5-13)11(3-6-14)8(9)16/h12-14H,1-6H2", "smiles": "OCCn1n(CCO)c(=O)n(CCO)c1=O"}, {"compound_id": 3458438, "pref_name": "N'-[(4-HYDROXYPHENYL)-METHYLIDENE]-PIPERAZINE-1-CARBOTHIOHYDRAZIDE", "inchikey": "UWKNYRFYUYJDIJ-NTEUORMPSA-N", "inchi": "InChI=1S/C12H16N4OS/c17-11-3-1-10(2-4-11)9-14-15-12(18)16-7-5-13-6-8-16/h1-4,9,13,17H,5-8H2,(H,15,18)/b14-9+", "smiles": "Oc1ccc(\\C=N\\NC(=S)N2CCNCC2)cc1"}, {"compound_id": 3445262, "pref_name": "2-(2-OXO-3-PHENYLPROPYL)-2,3-DIHYDRO-BENZOIMIDAZOLE-1,3-DICARBOXYLIC ACID DIETHYL ESTER", "inchikey": "XQWRMADYTBGJSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O5/c1-3-28-21(26)23-18-12-8-9-13-19(18)24(22(27)29-4-2)20(23)15-17(25)14-16-10-6-5-7-11-16/h5-13,20H,3-4,14-15H2,1-2H3", "smiles": "CCOC(=O)N1C(CC(=O)Cc2ccccc2)N(C(=O)OCC)c3ccccc13"}, {"compound_id": 3229635, "pref_name": "TRIS(ISOTRIDECYL)AMINE", "inchikey": "GEYILGYKEYLWPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H81N/c1-37(2)31-25-19-13-7-10-16-22-28-34-40(35-29-23-17-11-8-14-20-26-32-38(3)4)36-30-24-18-12-9-15-21-27-33-39(5)6/h37-39H,7-36H2,1-6H3", "smiles": "CC(C)CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C"}, {"compound_id": 3441678, "pref_name": "CARBAMIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,HEXADECYL ESTER", "inchikey": "KDRCDXFLAABSSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-20(25)21-19(24)18-17-27-23-22-18/h17H,2-16H2,1H3,(H,21,24,25)", "smiles": "CCCCCCCCCCCCCCCCOC(=O)NC(=O)c1csnn1"}, {"compound_id": 3244231, "pref_name": "BENZYL PHENYLACETATE", "inchikey": "MIYFJEKZLFWKLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2", "smiles": "O=C(Cc1ccccc1)OCc2ccccc2"}, {"compound_id": 3257217, "pref_name": "2,2,4,4-TETRAMETHYLCYCLOBUTANE-1,3-DIOL", "inchikey": "FQXGHZNSUOHCLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3", "smiles": "CC1(C)C(O)C(C)(C)C1O"}, {"compound_id": 3256772, "pref_name": "BRAZERGOLINE", "inchikey": "MMPCMJGFURZYOY-QMBUQHDCSA-N", "inchi": "InChI=1S/C23H30BrN3O2/c1-26-13-15(14-29-23(28)27-9-4-2-3-5-10-27)11-17-16-7-6-8-19-21(16)18(12-20(17)26)22(24)25-19/h6-8,15,17,20,25H,2-5,9-14H2,1H3/t15-,17?,20-/m1/s1", "smiles": "CN1C[C@H](COC(=O)N2CCCCCC2)CC3[C@H]1Cc4c(Br)[nH]c5cccc3c45"}, {"compound_id": 3260868, "pref_name": "2-[(2-CYANOETHYL)[4-[(6-NITROBENZOTHIAZOL-2-YL)AZO]PHENYL]AMINO]ETHYL ETHYL CARBONATE", "inchikey": "FXSQGNUSSGMZJP-UHFFFAOYSA-N", "inchi": "InChI=1/C21H20N6O5S/c1-2-31-21(28)32-13-12-26(11-3-10-22)16-6-4-15(5-7-16)24-25-20-23-18-9-8-17(27(29)30)14-19(18)33-20/h4-9,14H,2-3,11-13H2,1H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=NC=3C=CC(=CC3S2)[N+](=O)[O-])C=C1)CCOC(=O)OCC"}, {"compound_id": 3256818, "pref_name": "PENTANE-2-THIOL", "inchikey": "QUSTYFNPKBDELJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12S/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3", "smiles": "SC(C)CCC"}, {"compound_id": 3195347, "pref_name": "CYCLOHEXENECARBONITRILE", "inchikey": "GTMWGXABXQTZRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9N/c8-6-7-4-2-1-3-5-7/h4H,1-3,5H2", "smiles": "N#CC1=CCCCC1"}, {"compound_id": 3223426, "pref_name": "PYRIMETHANIL", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)", "smiles": "c(ccc1N-c(nc(c2)C)nc2C)cc1"}, {"compound_id": 3443772, "pref_name": "4-(2-PHENOXYPHENYL)-1-((PYRIDIN-2-YL)METHYLENE)SEMICARBAZIDE", "inchikey": "UUSOPTLHWNPTOO-KGENOOAVSA-N", "inchi": "InChI=1S/C19H16N4O2/c24-19(23-21-14-15-8-6-7-13-20-15)22-17-11-4-5-12-18(17)25-16-9-2-1-3-10-16/h1-14H,(H2,22,23,24)/b21-14+", "smiles": "O=C(N\\N=C\\c1ccccn1)Nc2ccccc2Oc3ccccc3"}, {"compound_id": 3245771, "pref_name": "4-AMINO-5-HYDROXY-3-[[4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "YOXGONFCUARMMN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17N3O13S4/c19-17-16-10(7-13(9-14(16)22)36(25,26)27)8-15(37(28,29)30)18(17)21-20-11-1-3-12(4-2-11)35(23,24)6-5-34-38(31,32)33/h1-4,7-9,22H,5-6,19H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)", "smiles": "O=S(=O)(O)OCCS(=O)(=O)C1=CC=C(N=NC=2C(N)=C3C(O)=CC(=CC3=CC2S(=O)(=O)O)S(=O)(=O)O)C=C1"}, {"compound_id": 3218800, "pref_name": "4-CHLORO-1-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "XRWGZDGUXYNIOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClO3/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13H,(H,14,15)", "smiles": "OC(=O)c1cc(Cl)c2ccccc2c1O"}, {"compound_id": 3436620, "pref_name": "N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(2,6-DIMETHYLQUINOLINE-4-YL)HYDRAZINE", "inchikey": "DLTQZFSLYBTNTB-HGNXNXBISA-N", "inchi": "InChI=1S/C33H39N3O5/c1-19-6-13-28-25(16-19)29(17-21(3)35-28)36-34-18-23-8-10-24(11-9-23)37-30-22(4)27-12-7-20(2)26-14-15-32(5)39-31(38-30)33(26,27)41-40-32/h6,8-11,13,16-18,20,22,26-27,30-31H,7,12,14-15H2,1-5H3,(H,35,36)/b34-18+/t20-,22-,26+,27+,30+,31-,32-,33-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(\\C=N\\Nc4cc(C)nc5ccc(C)cc45)cc3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3242679, "pref_name": "PHENOL, 4,4',4''-(1-METHYL-1-PROPANYL-3-YLIDENE)TRIS[2-CYCLOHEXYL-5-METHYL-", "inchikey": "PRMDDINQJXOMDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H58O3/c1-27(34-24-37(41(44)21-28(34)2)31-14-8-5-9-15-31)20-40(35-25-38(42(45)22-29(35)3)32-16-10-6-11-17-32)36-26-39(43(46)23-30(36)4)33-18-12-7-13-19-33/h21-27,31-33,40,44-46H,5-20H2,1-4H3", "smiles": "CC(CC(c1cc(C2CCCCC2)c(O)cc1C)c1cc(C2CCCCC2)c(O)cc1C)c1cc(C2CCCCC2)c(O)cc1C"}, {"compound_id": 3444088, "pref_name": "4-(3-CHLOROPHENYL)-N-(3,4-DICHLOROPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "FBIRJRUUDIMELI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl3N3O2/c1-9-15(17(25)23-12-5-6-13(20)14(21)8-12)16(24-18(26)22-9)10-3-2-4-11(19)7-10/h2-8,16H,1H3,(H,23,25)(H2,22,24,26)", "smiles": "CC1=C(C(NC(=O)N1)c2cccc(Cl)c2)C(=O)Nc3ccc(Cl)c(Cl)c3"}, {"compound_id": 3211113, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(2,5-DICHLOROPHENYL)-3-HYDROXY-", "inchikey": "XRSZVNFMWDURBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl2NO2/c18-12-5-6-14(19)15(9-12)20-17(22)13-7-10-3-1-2-4-11(10)8-16(13)21/h1-9,21H,(H,20,22)", "smiles": "Oc1cc2ccccc2cc1C(=O)Nc1cc(Cl)ccc1Cl"}, {"compound_id": 3442988, "pref_name": "1-ISOPROPYL-7-(3-METHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "CTARTTSEHQLPNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O3/c1-11(2)21-10-15(18(23)24)17(22)14-5-4-13(8-16(14)21)20-7-6-19-12(3)9-20/h4-5,8,10-12,19H,6-7,9H2,1-3H3,(H,23,24)", "smiles": "CC(C)N1C=C(C(=O)O)C(=O)c2ccc(cc12)N3CCNC(C)C3"}, {"compound_id": 3257266, "pref_name": "TRIMETHYL(PURIN-6-YL)AMMONIUM CHLORIDE", "inchikey": "JSVIFNMHKUROQN-UHFFFAOYSA-M", "inchi": "InChI=1/C8H12N5.ClH/c1-13(2,3)8-6-7(10-4-9-6)11-5-12-8;/h4-5H,1-3H3,(H,9,10,11,12);1H/q+1;/p-1", "smiles": "[Cl-].N=1C=NC(=C2N=CNC12)[N+](C)(C)C"}, {"compound_id": 3234983, "pref_name": "1~4~-(BUT-3-EN-1-YL)-3~4~-METHYL-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-DODECAHYDRO-1~1~,2~1~:2~4~,3~1~-TERPHENYL", "inchikey": "OXPUOKDPOMJNKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34/c1-3-4-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(2)7-11-20/h3,6-7,10-11,19,21-23H,1,4-5,8-9,12-17H2,2H3/t19-,21-,22-,23-", "smiles": "CC1=CC=C(C=C1)C1CCC(CC1)C1CCC(CCC=C)CC1"}, {"compound_id": 3454430, "pref_name": "N-(1-(5-CHLOROPYRIDIN-2-YL)ETHYL)-2-CYANO-3,3-DIMETHYLBUTANAMIDE", "inchikey": "MLTINZBARNILHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClN3O/c1-9(12-6-5-10(15)8-17-12)18-13(19)11(7-16)14(2,3)4/h5-6,8-9,11H,1-4H3,(H,18,19)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cn1"}, {"compound_id": 3249180, "pref_name": "HC BLUE NO. 17", "inchikey": "DXNBFDTUGLSSOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O2/c1-13-12-16(23-10-7-11-24(2,3)4)17-18(19(13)22)21(26)15-9-6-5-8-14(15)20(17)25/h5-6,8-9,12H,7,10-11H2,1-4H3,(H2-,22,23,25,26)/p+1", "smiles": "COS(=O)(=O)[O-].Cc1c(N)c2c(C(=O)c3ccccc3C2=O)c(NCCC[N+](C)(C)C)c1"}, {"compound_id": 3235580, "pref_name": "1-(4-TERT-BUTYLPHENYL)PIPERAZINE", "inchikey": "ORDMNUOREWSOKN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N2/c1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h4-7,15H,8-11H2,1-3H3", "smiles": "C=1C=C(C=CC1N2CCNCC2)C(C)(C)C"}, {"compound_id": 3226986, "pref_name": "ETHYL 1-ETHYL-6,7,8-TRIFLUORO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "LWLLHOVWIFISMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F3NO3/c1-3-18-6-8(14(20)21-4-2)13(19)7-5-9(15)10(16)11(17)12(7)18/h5-6H,3-4H2,1-2H3", "smiles": "CCOC(=O)c1cn(CC)c2c(F)c(F)c(F)cc2c1=O"}, {"compound_id": 3232210, "pref_name": "M-NITROSOTOLUENE", "inchikey": "UTYPDIZEMVOOJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c1-6-3-2-4-7(5-6)8-9/h2-5H,1H3", "smiles": "Cc1cc(ccc1)N=O"}, {"compound_id": 3219210, "pref_name": "5,A-DIMETHYLOXAZOLIDINE-3-ETHANOL", "inchikey": "AOMORPLAHSIXNB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO2/c1-6(9)3-8-4-7(2)10-5-8/h6-7,9H,3-5H2,1-2H3", "smiles": "OC(C)CN1COC(C)C1"}, {"compound_id": 3455669, "pref_name": "(S)-2-(3,7-DIMETHYL-OCT-6-ENYLOXY)-4-METHYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "CMOJXUWNTHHRRV-JZLYGMAVSA-N", "inchi": "InChI=1S/C13H26NO2PS/c1-11(2)6-5-7-12(3)8-9-15-17(18)14-13(4)10-16-17/h6,12-13H,5,7-10H2,1-4H3,(H,14,18)/t12?,13-,17?/m0/s1", "smiles": "CC(CCOP1(=S)N[C@@H](C)CO1)CCC=C(C)C"}, {"compound_id": 3258173, "pref_name": "FURACRINIC ACID", "inchikey": "DLTWLXUYSLIIQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4/c1-4-8(2)14(16)11-6-10-7-13(15(17)18)19-12(10)5-9(11)3/h5-7H,2,4H2,1,3H3,(H,17,18)", "smiles": "CCC(=C)C(=O)c1cc2cc(oc2cc1C)C(O)=O"}, {"compound_id": 3460739, "pref_name": "N-[2-(2-CHLOROQUINOLIN-3-YL)-4-OXO-THIAZOLIDIN-3-YL]-2-(METHANESULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "DTTPPMUZCCGFIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN4O4S3/c1-34(30,31)26-21-18(13-7-3-5-9-16(13)33-21)20(29)25-27-17(28)11-32-22(27)14-10-12-6-2-4-8-15(12)24-19(14)23/h2,4,6,8,10,22,26H,3,5,7,9,11H2,1H3,(H,25,29)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(SCC3=O)c4cc5ccccc5nc4Cl"}, {"compound_id": 3446791, "pref_name": "ETHYL N,N'-SULFENYL-BIS[2-(4-PHENOXYPHENOXY)ETHYL CARBAMATEL", "inchikey": "AMHPAWWBEKURBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H36N2O8S/c1-3-39-33(37)35(23-25-41-27-15-19-31(20-16-27)43-29-11-7-5-8-12-29)45-36(34(38)40-4-2)24-26-42-28-17-21-32(22-18-28)44-30-13-9-6-10-14-30/h5-22H,3-4,23-26H2,1-2H3", "smiles": "CCOC(=O)N(CCOc1ccc(Oc2ccccc2)cc1)SN(CCOc3ccc(Oc4ccccc4)cc3)C(=O)OCC"}, {"compound_id": 3217932, "pref_name": "AMMONIUM 8-CHLOROHEXADECAFLUORO-7-METHYLOCTANOATE", "inchikey": "LBWRYZYPHNSXRY-VKHMYHEASA-N", "inchi": "InChI=1S/C9HClF16O2.H3N/c10-8(22,23)3(13,9(24,25)26)5(16,17)7(20,21)6(18,19)4(14,15)2(11,12)1(27)28;/h(H,27,28);1H3", "smiles": "O=C(C(C(C(C(C(C(C(F)(F)F)(C(Cl)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O.N"}, {"compound_id": 3451342, "pref_name": "4-AMINO-5-[4-(2,5-DIMETHYLPYRROL-1-YL)PHENYL]-2,4-DIHYDRO-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "AHJXUELBTZJRGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5S/c1-9-3-4-10(2)18(9)12-7-5-11(6-8-12)13-16-17-14(20)19(13)15/h3-8H,15H2,1-2H3,(H,17,20)", "smiles": "Cc1ccc(C)n1c2ccc(cc2)C3=NNC(=S)N3N"}, {"compound_id": 3205285, "pref_name": "1,4-DIISOBUTYL-2,3,5,6-TETRAHYDROXY-1,4-DIOXO-1,4-DIPHOSPHORINANE", "inchikey": "YLYUAJJICVNRHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O6P2/c1-7(2)5-19(17)9(13)11(15)20(18,6-8(3)4)12(16)10(19)14/h7-16H,5-6H2,1-4H3", "smiles": "CC(C)CP1(=O)C(O)C(O)P(=O)(CC(C)C)C(O)C1O"}, {"compound_id": 3459348, "pref_name": "2-(4-BUTOXYPHENYL)-5-NITRO-1H-BENZIMIDAZOLE", "inchikey": "PUVYUOWJNJWOLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3/c1-2-3-10-23-14-7-4-12(5-8-14)17-18-15-9-6-13(20(21)22)11-16(15)19-17/h4-9,11H,2-3,10H2,1H3,(H,18,19)", "smiles": "CCCCOc1ccc(cc1)c2nc3cc(ccc3[nH]2)[N+](=O)[O-]"}, {"compound_id": 3261993, "pref_name": "CADMIUM DISTEARATE", "inchikey": "GWOWVOYJLHSRJJ-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H36O2.Cd/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Cd+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3211837, "pref_name": "(5-CHLORO-2-HYDROXYPHENYL)PHENYLMETHANONE", "inchikey": "OMWSZDODENFLSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H", "smiles": "Oc1ccc(Cl)cc1C(=O)c2ccccc2"}, {"compound_id": 3196718, "pref_name": "2-CYANO-N-(2,4-DICHLORO-5-METHOXYPHENYL)ACETAMIDE", "inchikey": "RPWHAQJEZWBZGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Cl2N2O2/c1-16-9-5-8(6(11)4-7(9)12)14-10(15)2-3-13/h4-5H,2H2,1H3,(H,14,15)", "smiles": "COc1cc(NC(=O)CC#N)c(Cl)cc1Cl"}, {"compound_id": 3261321, "pref_name": "3-O-ACETYL-1,5-ANHYDRO-2,4-DIDEOXY-2-PENTYLPENTITOL", "inchikey": "VSRVCSJJKWDZSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O3/c1-3-4-5-6-11-9-14-8-7-12(11)15-10(2)13/h11-12H,3-9H2,1-2H3", "smiles": "CCCCCC1COCCC1OC(C)=O"}, {"compound_id": 3217654, "pref_name": "4-ETHYLTETRAHYDRO-5-OXOFURAN-3-ACETIC ACID", "inchikey": "AQARPLAIJXEEPY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O4/c1-2-6-5(3-7(9)10)4-12-8(6)11/h5-6H,2-4H2,1H3,(H,9,10)", "smiles": "O=C(O)CC1COC(=O)C1CC"}, {"compound_id": 3237756, "pref_name": "2',3'-DIDEOXYADENOSINE", "inchikey": "WVXRAFOPTSTNLL-NKWVEPMBSA-N", "inchi": "InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1", "smiles": "Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1"}, {"compound_id": 3232484, "pref_name": "1,3-DIAZETIDINE-2,4-DIONE, 1,3-BIS(4-ISOCYANATO-3-METHYLPHENYL)-", "inchikey": "FFCQMNGJCHMYPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4O4/c1-11-7-13(3-5-15(11)19-9-23)21-17(25)22(18(21)26)14-4-6-16(20-10-24)12(2)8-14/h3-8H,1-2H3", "smiles": "Cc1cc(ccc1N=C=O)N1C(=O)N(C1=O)c1cc(C)c(cc1)N=C=O"}, {"compound_id": 3243534, "pref_name": "1,1-DIETHOXY-2-METHYLPROPANE", "inchikey": "KZDFOVZPOBSHDH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O2/c1-5-9-8(7(3)4)10-6-2/h7-8H,5-6H2,1-4H3", "smiles": "O(CC)C(OCC)C(C)C"}, {"compound_id": 3205686, "pref_name": "1,5,9-TRIMETHYL-1-VINYLDECA-4,8-DIENYL PHENYLACETATE", "inchikey": "FHYSZDJZDKDKIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H32O2/c1-6-23(5,17-11-14-20(4)13-10-12-19(2)3)25-22(24)18-21-15-8-7-9-16-21/h6-9,12,14-16H,1,10-11,13,17-18H2,2-5H3", "smiles": "O=C(OC(C=C)(C)CCC=C(C)CCC=C(C)C)CC=1C=CC=CC1"}, {"compound_id": 3234754, "pref_name": "TETRAHYDROFURAN-2-PROPAN-1-OL", "inchikey": "XVYHFICIWQBZDI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O2/c8-5-1-3-7-4-2-6-9-7/h7-8H,1-6H2", "smiles": "OCCCC1OCCC1"}, {"compound_id": 3228582, "pref_name": "ENDOSULFAN HYDROXYETHER", "inchikey": "OHANHNSPGZXJBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl6O2/c10-4-5(11)8(13)3-2(1-17-6(3)16)7(4,12)9(8,14)15/h2-3,6,16H,1H2", "smiles": "OC1OCC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl"}, {"compound_id": 3229437, "pref_name": "GLYCERYL CIS-9-OCTADECENOATE", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)CO"}, {"compound_id": 3199312, "pref_name": "HYDROGEN 9-[(2-METHOXYPHENYL)AMINO]-7-PHENYL-5-(PHENYLAMINO)-4,10-DISULPHONATOBENZO[A]PHENAZINIUM, SODIUM SALT", "inchikey": "ONXYFDYFUVFADS-UHFFFAOYSA-O", "inchi": "InChI=1S/C35H26N4O7S2/c1-46-31-17-9-8-16-25(31)37-27-19-29-26(21-33(27)48(43,44)45)38-35-24-15-10-18-32(47(40,41)42)34(24)28(36-22-11-4-2-5-12-22)20-30(35)39(29)23-13-6-3-7-14-23/h2-21H,1H3,(H3,36,37,40,41,42,43,44,45)/p+1", "smiles": "[Na+].COc1ccccc1Nc2cc3c(cc2[S]([O-])(=O)=O)nc4c5cccc(c5c(Nc6ccccc6)cc4[n+]3c7ccccc7)[S]([O-])(=O)=O"}, {"compound_id": 2125957, "pref_name": "BEPOTASTINE", "inchikey": "YWGDOWXRIALTES-NRFANRHFSA-N", "inchi": "InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1", "smiles": "O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1"}, {"compound_id": 3459325, "pref_name": "N,4-DIMETHYL-N-(2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-4-YL)ETHYL)BENZAMIDE DIHYDROBROMIDE", "inchikey": "HDXBYEDJLTVPHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N4OS.2BrH/c1-4-10-24-12-14-25(15-13-24)21-22-19(16-27-21)9-11-23(3)20(26)18-7-5-17(2)6-8-18;;/h5-8,16H,4,9-15H2,1-3H3;2*1H", "smiles": "Br.Br.CCCN1CCN(CC1)c2nc(CCN(C)C(=O)c3ccc(C)cc3)cs2"}, {"compound_id": 3228164, "pref_name": "1-CHLORO-3-(CHLOROPHENYLMETHYL)BENZENE", "inchikey": "FCSFSWLSKOMQFX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10Cl2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,13H", "smiles": "ClC1=CC=CC(=C1)C(Cl)C=2C=CC=CC2"}, {"compound_id": 3246272, "pref_name": "ACETAMIDE, N-(2,6-DICHLOROPHENYL)- (9CI)", "inchikey": "DWVWVSLAIJHBBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl2NO/c1-5(12)11-8-6(9)3-2-4-7(8)10/h2-4H,1H3,(H,11,12)", "smiles": "CC(=O)Nc1c(Cl)cccc1Cl"}, {"compound_id": 2318735, "pref_name": "GSK-2018682", "inchikey": "NFIGDBFIDKDNIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)", "smiles": "CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl"}, {"compound_id": 3249383, "pref_name": "ACETIC ACID, (DIMETHYLAMINO)OXO-, ETHYL ESTER", "inchikey": "HMALWDVRMHVUAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO3/c1-4-10-6(9)5(8)7(2)3/h4H2,1-3H3", "smiles": "CCOC(=O)C(=O)N(C)C"}, {"compound_id": 3460749, "pref_name": "N-[3-CHLORO-2-(2-CHLOROQUINOLIN-3-YL)-4-OXOAZETIDIN-1-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "MQWFGYRUAXJUOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl2N4O4S2/c1-34(31,32)27-21-16(12-7-3-5-9-15(12)33-21)20(29)26-28-18(17(23)22(28)30)13-10-11-6-2-4-8-14(11)25-19(13)24/h2,4,6,8,10,17-18,27H,3,5,7,9H2,1H3,(H,26,29)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4cc5ccccc5nc4Cl"}, {"compound_id": 3436555, "pref_name": "4,5-DIHYDRO-4-(4-CHLOROPHENYL)-3-METHYL-1-(10HPHENOTHIAZIN-8-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-6-THIOL", "inchikey": "BWDZHBSCBDWTNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20ClN5S2/c1-13-21-22(14-6-8-15(25)9-7-14)27-24(31)28-23(21)30(29-13)16-10-11-20-18(12-16)26-17-4-2-3-5-19(17)32-20/h2-12,21-23,26H,1H3,(H2,27,28,31)", "smiles": "CC1=NN(C2N=C(S)NC(C12)c3ccc(Cl)cc3)c4ccc5Sc6ccccc6Nc5c4"}, {"compound_id": 3439236, "pref_name": "1-(4-AMINOSULFONYLPHENYL)-3-(4-FLUOROPHENYL)-5-(2,5-DIMETHOXYPHENYL)PYRAZOLINE", "inchikey": "ITWHSQNNNOTYKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22FN3O4S/c1-30-18-9-12-23(31-2)20(13-18)22-14-21(15-3-5-16(24)6-4-15)26-27(22)17-7-10-19(11-8-17)32(25,28)29/h3-13,22H,14H2,1-2H3,(H2,25,28,29)", "smiles": "COc1ccc(OC)c(c1)C2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4ccc(F)cc4"}, {"compound_id": 3449266, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(3,4-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "APEFXAKWICBUER-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F4NO/c16-9-5-4-8(6-12(9)19)13-7-21-15(20-13)14-10(17)2-1-3-11(14)18/h1-6,13H,7H2", "smiles": "Fc1ccc(cc1F)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3221675, "pref_name": "4-(ETHOXYCARBONYL)BENZENEDIAZONIUM SULPHATE (2:1)", "inchikey": "LSBDKNBWPTVSIS-UHFFFAOYSA-L", "inchi": "InChI=1/2C9H9N2O2.H2O4S/c2*1-2-13-9(12)7-3-5-8(11-10)6-4-7;1-5(2,3)4/h2*3-6H,2H2,1H3;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "N#[N+]C1=CC=C(C=C1)C(=O)OCC.N#[N+]C1=CC=C(C=C1)C(=O)OCC.O=S(=O)([O-])[O-]"}, {"compound_id": 3236494, "pref_name": "2-(BENZYLTHIO)ANILINE", "inchikey": "YOLYJTSQMGIQOP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13NS/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10,14H2", "smiles": "S(C=1C=CC=CC1N)CC=2C=CC=CC2"}, {"compound_id": 3453970, "pref_name": "(2E)-1-(3-HYDROXYFURAN-2-YL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "RIDXPRPIPHYUTK-QPJJXVBHSA-N", "inchi": "InChI=1S/C14H12O4/c1-17-11-5-2-10(3-6-11)4-7-12(15)14-13(16)8-9-18-14/h2-9,16H,1H3/b7-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2occc2O)cc1"}, {"compound_id": 3215958, "pref_name": "COPPER(II) NITRATE, TRIHYDRATE (1:2:3)", "inchikey": "SXTLQDJHRPXDSB-UHFFFAOYSA-N", "inchi": "InChI=1S/Cu.2NO3.3H2O/c;2*2-1(3)4;;;/h;;;3*1H2/q+2;2*-1;;;", "smiles": "O.O.O.[Cu++].[O-][N+]([O-])=O.[O-][N+]([O-])=O"}, {"compound_id": 3452615, "pref_name": "4-(4-(1H-BENZO[D]IMIDAZOL-1-YL)PHENYL)-6-(4-BROMOPHENYL)PYRIMIDIN-2-AMINE", "inchikey": "CFMGWRHSOHVXNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16BrN5/c24-17-9-5-15(6-10-17)20-13-21(28-23(25)27-20)16-7-11-18(12-8-16)29-14-26-19-3-1-2-4-22(19)29/h1-14H,(H2,25,27,28)", "smiles": "Nc1nc(cc(n1)c2ccc(cc2)n3cnc4ccccc34)c5ccc(Br)cc5"}, {"compound_id": 3211119, "pref_name": "PHOSPHINE OXIDE, DIHEXYLOCTYL-", "inchikey": "XHRRUIJGMKIISX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43OP/c1-4-7-10-13-14-17-20-22(21,18-15-11-8-5-2)19-16-12-9-6-3/h4-20H2,1-3H3", "smiles": "CCCCCCCCP(=O)(CCCCCC)CCCCCC"}, {"compound_id": 3225564, "pref_name": "IBROLIPIM", "inchikey": "KPRTURMJVWXURQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20BrN2O4P/c1-3-25-27(24,26-4-2)13-14-5-7-15(8-6-14)19(23)22-18-10-9-17(20)11-16(18)12-21/h5-11H,3-4,13H2,1-2H3,(H,22,23)", "smiles": "CCOP(=O)(Cc1ccc(cc1)C(=Nc1ccc(cc1C#N)Br)O)OCC"}, {"compound_id": 3447284, "pref_name": "N-(4-CHLOROPHENYL)-N-ISOPROPYL-5-METHYL-3-OXO-4-(PROP-2-YNYLTHIO)ISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "JMTGLNCNDXNXMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN2O3S/c1-5-10-24-15-12(4)23-20(16(15)21)17(22)19(11(2)3)14-8-6-13(18)7-9-14/h1,6-9,11H,10H2,2-4H3", "smiles": "CC(C)N(C(=O)N1OC(=C(SCC#C)C1=O)C)c2ccc(Cl)cc2"}, {"compound_id": 3207706, "pref_name": "2-(2-IODOETHYL)PERFLUOROPROPANE", "inchikey": "NRVDKMYDLZBFEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4F7I/c6-3(1-2-13,4(7,8)9)5(10,11)12/h1-2H2", "smiles": "FC(F)(F)C(F)(CCI)C(F)(F)F"}, {"compound_id": 2128188, "pref_name": "SEVITERONEL", "inchikey": "ZBRAJOQFSNYJMF-SFHVURJKSA-N", "inchi": "InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1", "smiles": "CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1c[nH]nn1"}, {"compound_id": 2324642, "pref_name": "CLESACOSTAT", "inchikey": "LXZMHBHEXAELHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36)", "smiles": "COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1"}, {"compound_id": 3439577, "pref_name": "1-(4-FLUOROPHENYL)-4-[3-(4-FLUOROPHENYL)-1-PHENYL-1HPYRAZOL-4-YL]-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "KWJKACXYZVBMTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H23F2N3O2/c31-20-11-9-19(10-12-20)30-25(18-34(33-30)22-5-2-1-3-6-22)24-17-28(37)35(23-15-13-21(32)14-16-23)26-7-4-8-27(36)29(24)26/h1-3,5-6,9-16,18,24H,4,7-8,17H2", "smiles": "Fc1ccc(cc1)N2C(=O)CC(C3=C2CCCC3=O)c4cn(nc4c5ccc(F)cc5)c6ccccc6"}, {"compound_id": 3235384, "pref_name": "(3,4-DIHYDROXYCYCLOHEXYL)METHYL 3,4-DIHYDROXYCYCLOHEXANECARBOXYLATE", "inchikey": "LYQQPZWYRFFELF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O6/c15-10-3-1-8(5-12(10)17)7-20-14(19)9-2-4-11(16)13(18)6-9/h8-13,15-18H,1-7H2", "smiles": "O=C(OCC1CCC(O)C(O)C1)C2CCC(O)C(O)C2"}, {"compound_id": 2324079, "pref_name": "PROPARACAINE", "inchikey": "KCLANYCVBBTKTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3", "smiles": "CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N"}, {"compound_id": 3258429, "pref_name": "COENZYME A, SODIUM SALT", "inchikey": "RGJOEKWQDUBAIZ-RERPWFPXSA-N", "inchi": "InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20?/m1/s1", "smiles": "[Na+].CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1OC([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS"}, {"compound_id": 3193040, "pref_name": "2,2,6,6-TETRACHLOROCYCLOHEXAN-1-ONE", "inchikey": "QCAHVKJGHYVLIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl4O/c7-5(8)2-1-3-6(9,10)4(5)11/h1-3H2", "smiles": "ClC1(Cl)CCCC(Cl)(Cl)C1=O"}, {"compound_id": 3234588, "pref_name": "NORBORN-2-YLMETHYL METHACRYLATE", "inchikey": "LTZJEGMQCRHIKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2/c1-8(2)12(13)14-7-11-6-9-3-4-10(11)5-9/h9-11H,1,3-7H2,2H3", "smiles": "O=C(OCC1CC2CCC1C2)C(=C)C"}, {"compound_id": 3222223, "pref_name": "(4-METHYLPHENYL)METHYL METHACRYLATE", "inchikey": "ZALFZMYXGFDRIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-9(2)12(13)14-8-11-6-4-10(3)5-7-11/h4-7H,1,8H2,2-3H3", "smiles": "CC(=C)C(=O)OCc1ccc(C)cc1"}, {"compound_id": 3432092, "pref_name": "3-(2,4-DICHLORO-PHENYL)-1-(1H-PYRROL-2-YL)-PROPENONE ", "inchikey": "NQBLUSDNVGJHJX-GQCTYLIASA-N", "inchi": "InChI=1S/C13H9Cl2NO/c14-10-5-3-9(11(15)8-10)4-6-13(17)12-2-1-7-16-12/h1-8,16H/b6-4+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc[nH]2)c(Cl)c1"}, {"compound_id": 3251710, "pref_name": "PENTADECANE-1,2-DIOL", "inchikey": "FETBCQJCOOEKPM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16/h15-17H,2-14H2,1H3", "smiles": "OCC(O)CCCCCCCCCCCCC"}, {"compound_id": 3432298, "pref_name": "(1R,2S)-1-(6-BROMOQUINOLIN-3-YL)-4-(DIMETHYLAMINO)-2-(NAPHTHALEN-1-YL)-1-PHENYLBUTAN-2-OL ", "inchikey": "CAZMLEZKNNXBTD-FIRIVFDPSA-N", "inchi": "InChI=1S/C31H29BrN2O/c1-34(2)18-17-31(35,28-14-8-12-22-9-6-7-13-27(22)28)30(23-10-4-3-5-11-23)25-19-24-20-26(32)15-16-29(24)33-21-25/h3-16,19-21,30,35H,17-18H2,1-2H3/t30-,31-/m1/s1", "smiles": "CN(C)CC[C@](O)([C@H](c1ccccc1)c2cnc3ccc(Br)cc3c2)c4cccc5ccccc45"}, {"compound_id": 3205829, "pref_name": "3-(4-HYDROXYPHENYL)PROPAN-1-OL", "inchikey": "NJCVPQRHRKYSAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2", "smiles": "OCCCc1ccc(O)cc1"}, {"compound_id": 3198608, "pref_name": "8-ISOPROPYL-1,3-DIMETHYLTRICYCLO(4.4.0.02,7)DEC-3-ENE", "inchikey": "VLXDPFLIRFYIME-MFEYBKIZSA-N", "inchi": "InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13+,14-,15-/m1/s1", "smiles": "CC(C)C1CC[C@]2(C)C3CC=C(C)C2C13"}, {"compound_id": 3434866, "pref_name": "ALLYL DECANOATE", "inchikey": "DQVOTEHORLHPRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h4H,2-3,5-12H2,1H3", "smiles": "CCCCCCCCCC(=O)OCC=C"}, {"compound_id": 2322126, "pref_name": "ASPARTIC ACID", "inchikey": "CKLJMWTZIZZHCS-REOHCLBHSA-N", "inchi": "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1", "smiles": "N[C@@H](CC(=O)O)C(=O)O"}, {"compound_id": 3213176, "pref_name": "13-HYDROXY-16,17-DIMETHOXY-6-PROP-1-EN-2-YL-2,7,20-TRIOXAPENTACYCLO[11.8.0.03,11.04,8.014,19]HENICOSA-3(11),4(8),9,14,16,18-HEXAEN-12-ONE", "inchikey": "JFVKWCYZKMUTLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3", "smiles": "C=C(C)C1Cc2c(ccc3c2OC2COc4cc(c(cc4C2(C3=O)O)OC)OC)O1"}, {"compound_id": 3214992, "pref_name": "3-(2-NITROPHENYL)PROPIONIC ACID", "inchikey": "OARKUZWAGHQLSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H,11,12)", "smiles": "OC(=O)CCc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3212074, "pref_name": "OLIVETOL", "inchikey": "IRMPFYJSHJGOPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3", "smiles": "CCCCCc1cc(O)cc(O)c1"}, {"compound_id": 3235077, "pref_name": "ETHYL 2,4-DIAMINOPYRIMIDINE-5-CARBOXYLATE", "inchikey": "GGZRCTWHSWYCFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N4O2/c6-3-2(4(10)11)1-8-5(7)9-3/h1H,(H,10,11)(H4,6,7,8,9)", "smiles": "Nc1ncc(C(O)=O)c(N)n1"}, {"compound_id": 3460727, "pref_name": "6-(5-BENZYLSULFANYL-[1,3,4]OXADIAZOL-2-YL)-3,4-DIPHENYLTHIENO[2,3-C]PYRIDAZIN-5-OL", "inchikey": "GPXNNIHVMJQXGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18N4O2S2/c32-23-21-20(18-12-6-2-7-13-18)22(19-14-8-3-9-15-19)28-30-26(21)35-24(23)25-29-31-27(33-25)34-16-17-10-4-1-5-11-17/h1-15,32H,16H2", "smiles": "Oc1c(sc2nnc(c3ccccc3)c(c4ccccc4)c12)c5oc(SCc6ccccc6)nn5"}, {"compound_id": 3202969, "pref_name": "LUMIFLAVINE", "inchikey": "KPDQZGKJTJRBGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)", "smiles": "Cn1c2c(cc(C)c(C)c2)nc2c(=O)[nH]c(=O)nc12"}, {"compound_id": 3194711, "pref_name": "4-OXO-9,11,13-OCTADECATRIENOIC ACID", "inchikey": "DTRGDWOPRCXRET-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)", "smiles": "O=C(O)CCC(=O)CCCCC=CC=CC=CCCCC"}, {"compound_id": 3433030, "pref_name": "LAXIFOLIN", "inchikey": "WPIGCIDOOFISOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)22(28)21-19(27)13-20(29-24(18)21)15-6-8-16(26)9-7-15/h5-9,11-13,26,28H,10H2,1-4H3", "smiles": "CC(=CCc1c2OC(=CC(=O)c2c(O)c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C"}, {"compound_id": 3208685, "pref_name": "2-METHYLBUTYL NONAN-1-OATE", "inchikey": "VJMUYXUHYWZMAT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-4-6-7-8-9-10-11-14(15)16-12-13(3)5-2/h13H,4-12H2,1-3H3", "smiles": "O=C(OCC(C)CC)CCCCCCCC"}, {"compound_id": 3216129, "pref_name": "17\u00df-HYDROXYANDROSTA-1,4-DIEN-3-ONE BENZOATE", "inchikey": "QYOIZDDZJSQWGQ-IXKNJLPQSA-N", "inchi": "InChI=1/C26H30O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,12,14,16,20-23H,8-11,13,15H2,1-2H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C2CCC4(C)C(OC(=O)C=5C=CC=CC5)CCC34)C"}, {"compound_id": 3440165, "pref_name": "3-BENZYL 5-ETHYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "VPFCSIYUAVQQPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O4/c1-4-28-20(26)15-12(2)25-13(3)16(17(15)18-19(22)24-11-23-18)21(27)29-10-14-8-6-5-7-9-14/h5-9,11,17,25H,4,10H2,1-3H3,(H,23,24)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OCc3ccccc3)C"}, {"compound_id": 3429905, "pref_name": "2-(5-CHLORO-2-(4-CHLOROBENZYLOXY)BENZYLIDENE)HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "NWKLJRLZQCJPAE-DNTJNYDQSA-N", "inchi": "InChI=1S/C15H14Cl2N4O/c16-12-3-1-10(2-4-12)9-22-14-6-5-13(17)7-11(14)8-20-21-15(18)19/h1-8H,9H2,(H4,18,19,21)/b20-8+", "smiles": "NC(=N)N\\N=C\\c1cc(Cl)ccc1OCc2ccc(Cl)cc2"}, {"compound_id": 3221553, "pref_name": "T 593", "inchikey": "GZPOYVTZKHVRHE-SFHVURJKSA-N", "inchi": "InChI=1S/C19H28N4O5S2/c1-20-11-16-7-8-17(28-16)13-29-10-9-21-19(23-30(2,26)27)22-12-18(25)14-3-5-15(24)6-4-14/h3-8,18,20,24-25H,9-13H2,1-2H3,(H2,21,22,23)/t18-/m0/s1", "smiles": "CNCc1oc(CSCCNC(N[S](C)(=O)=O)=NC[C@H](O)c2ccc(O)cc2)cc1"}, {"compound_id": 3433114, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-1-(4-NITROPHENYL)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "PKQDGQWPRZIMEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26FN5O4S/c1-15-8-11-20(14-21(15)26)30(25(33)23-16(2)28-29-36-23)22(17-9-12-19(13-10-17)31(34)35)24(32)27-18-6-4-3-5-7-18/h8-14,18,22H,3-7H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccc(cc3)[N+](=O)[O-])C(=O)c4snnc4C"}, {"compound_id": 3252920, "pref_name": "2-[[(2-HYDROXYETHYL)METHYLAMINO]METHYL]BENZHYDRYL ALCOHOL", "inchikey": "NHTAQNXZFMZXBU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H21NO2/c1-18(11-12-19)13-15-9-5-6-10-16(15)17(20)14-7-3-2-4-8-14/h2-10,17,19-20H,11-13H2,1H3", "smiles": "OCCN(C)CC=1C=CC=CC1C(O)C=2C=CC=CC2"}, {"compound_id": 3203732, "pref_name": "3-METHYL-5-(1,1,3,3-TETRAMETHYLBUTYL)PYROCATECHOL", "inchikey": "OKBGUIZGNSPYGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-10-7-11(8-12(16)13(10)17)15(5,6)9-14(2,3)4/h7-8,16-17H,9H2,1-6H3", "smiles": "Cc1c(O)c(O)cc(c1)C(C)(C)CC(C)(C)C"}, {"compound_id": 3207083, "pref_name": "NORFLUNITRAZEPAM", "inchikey": "KNGIGRDYBQPXKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10FN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)", "smiles": "C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3F"}, {"compound_id": 3453141, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-6-METHYL(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-FLUOROPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "XAMMDTHQQYGTGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30ClFN4O3/c1-5-39-29(38)26-24(20-13-17-12-16(2)6-11-21(17)34-27(20)31)25-22(14-30(3,4)15-23(25)37)36(28(26)33)35-19-9-7-18(32)8-10-19/h6-13,24,35H,5,14-15,33H2,1-4H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(F)cc2)C3=C(C1c4cc5cc(C)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3440276, "pref_name": "2-{2-[5-(5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YLSULFANYLMETHYL)-[1,3,4]-OXADIAZOL-2-YLSULFANYLMETHYL]PHENYL}-3-METHOXYACRYLIC ACID METHYL ESTER", "inchikey": "STTKBUSJIPQCEB-LICLKQGHSA-N", "inchi": "InChI=1S/C22H22N6O4S2/c1-13-9-14(2)28-20(23-13)24-21(27-28)33-12-18-25-26-22(32-18)34-11-15-7-5-6-8-16(15)17(10-30-3)19(29)31-4/h5-10H,11-12H2,1-4H3/b17-10+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CSc2oc(CSc3nc4nc(C)cc(C)n4n3)nn2"}, {"compound_id": 3237726, "pref_name": "(Z)-OCTADEC-9-ENYL OLEATE", "inchikey": "BARWIPMJPCRCTP-CLFAGFIQSA-N", "inchi": "InChI=1/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3", "smiles": "O=C(OCCCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3441564, "pref_name": "(2AS,5AR,9BS,9CS)-9,9C-DIMETHYL-3,4,5,5A,6,6A,9B,9C-OCTAHYDRO-2AH-1,7-DIOXA-CYCLOPENTA[D]ACENAPHTHYLENE-2,8-DIONE", "inchikey": "XTSBENNQJJYWQF-HGBDMZGYSA-N", "inchi": "InChI=1S/C15H18O4/c1-7-11-10(18-13(7)16)6-8-4-3-5-9-14(17)19-12(11)15(8,9)2/h8-10,12H,3-6H2,1-2H3/t8-,9-,10+,12+,15+/m1/s1", "smiles": "CC1=C2[C@H](C[C@H]3CCC[C@@H]4C(=O)O[C@@H]2[C@@]34C)OC1=O"}, {"compound_id": 3233911, "pref_name": "METHYL-L-HISTIDINATE", "inchikey": "BXRMEWOQUXOLDH-LURJTMIESA-N", "inchi": "InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1", "smiles": "COC(=O)C(CC1=CNC=N1)N"}, {"compound_id": 2131644, "pref_name": "L-NAME", "inchikey": "KCWZGJVSDFYRIX-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1", "smiles": "COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-]"}, {"compound_id": 3245102, "pref_name": "[1,1'-BIPHENYL]-2,3'-DIOL", "inchikey": "XKZQKPRCPNGNFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h1-8,13-14H", "smiles": "Oc1cc(ccc1)c1c(O)cccc1"}, {"compound_id": 2128116, "pref_name": "SALIRASIB", "inchikey": "WUILNKCFCLNXOK-CFBAGHHKSA-N", "inchi": "InChI=1S/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/b18-11+,19-15+", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O"}, {"compound_id": 3440640, "pref_name": "ENDO-2,6,9ALPHA,11ALPHA-TETRAMETHYL-12-OXATRICYCLO[6.3.1.03,8]DODEC-2-EN-10-ONE", "inchikey": "LSOXNOSWTCYVDM-OFSCWKPMSA-N", "inchi": "InChI=1S/C15H22O2/c1-8-5-6-12-9(2)14-10(3)13(16)11(4)15(12,7-8)17-14/h8,10-11,14H,5-7H2,1-4H3/t8?,10-,11-,14-,15+/m1/s1", "smiles": "CC1CCC2=C(C)[C@H]3O[C@@]2(C1)[C@H](C)C(=O)[C@H]3C"}, {"compound_id": 3234478, "pref_name": "8,12-DIMETHYLTRIDECA-5,7,11-TRIEN-4-ONE", "inchikey": "WSEVLUFENBPOSN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-5-8-15(16)12-7-11-14(4)10-6-9-13(2)3/h7,9,11-12H,5-6,8,10H2,1-4H3", "smiles": "O=C(C=CC=C(C)CCC=C(C)C)CCC"}, {"compound_id": 3451249, "pref_name": "1-(2,5-DIMETHOXYPHENYL)-4-HYDROXY-3-(HYDROXYMETHYL)-6,7-DIMETHOXYNAPHTHALENE-2-CARBOXYLIC ACID LACTONE", "inchikey": "PKMQLQXQGJGFHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20O7/c1-25-11-5-6-16(26-2)14(7-11)19-12-8-17(27-3)18(28-4)9-13(12)21(23)15-10-29-22(24)20(15)19/h5-9,23H,10H2,1-4H3", "smiles": "COc1ccc(OC)c(c1)c2c3C(=O)OCc3c(O)c4cc(OC)c(OC)cc24"}, {"compound_id": 3222988, "pref_name": "BIS(2-ETHYLHEXYL) ETHER", "inchikey": "YHCCCMIWRBJYHG-UHFFFAOYNA-N", "inchi": "InChI=1S/C16H34O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3/t15-,16+", "smiles": "CCCCC(CC)COCC(CC)CCCC"}, {"compound_id": 3427373, "pref_name": "PYRAZOLOPYRIMIDINE 2", "inchikey": "WKJFLAJZSWRICW-FOKLQQMPSA-N", "inchi": "InChI=1S/C20H18N6O3S/c1-29-16-5-3-4-15(10-16)26-20-18(12-24-26)19(21-13-22-20)25-23-11-14-6-8-17(9-7-14)30(2,27)28/h3-13H,1-2H3,(H,21,22,25)/b23-11+", "smiles": "COc1cccc(c1)n2ncc3c(N\\N=C\\c4ccc(cc4)S(=O)(=O)C)ncnc23"}, {"compound_id": 3193466, "pref_name": "6-AMINONAPHTHOL", "inchikey": "QYFYIOWLBSPSDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,12H,11H2", "smiles": "Nc1cc2cccc(O)c2cc1"}, {"compound_id": 3199347, "pref_name": "6-(ACETYLOXY)-3,8,14-TRIHYDROXYBUFA-4,20,22-TRIENOLIDE (SCILLIROSIDIN)", "inchikey": "SOJXCEWHLPYBAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34O7/c1-15(27)33-20-13-25(30)21(23(2)9-6-17(28)12-19(20)23)8-10-24(3)18(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-18,20-21,28,30-31H,6-11,13H2,1-3H3", "smiles": "CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O)C)O"}, {"compound_id": 3226657, "pref_name": "SODIUM 3-[(8-ACETAMIDO-2-HYDROXY-1-NAPHTHYL)AZO]-5-CHLORO-2-HYDROXYBENZENESULPHONATE", "inchikey": "VMGPESHNHVBCDP-UHFFFAOYSA-M", "inchi": "InChI=1/C18H14ClN3O6S.Na/c1-9(23)20-12-4-2-3-10-5-6-14(24)17(16(10)12)22-21-13-7-11(19)8-15(18(13)25)29(26,27)28;/h2-8,24-25H,1H3,(H,20,23)(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=C(NC=1C=CC=C2C=CC(O)=C(N=NC3=CC(Cl)=CC(=C3O)S(=O)(=O)[O-])C21)C"}, {"compound_id": 3205976, "pref_name": "N-(3-HYDROXY-4-((METHYLSULPHONYL)AMINO)PHENYL)METHACRYLAMIDE", "inchikey": "HRBJBJSKLARFRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O4S/c1-7(2)11(15)12-8-4-5-9(10(14)6-8)13-18(3,16)17/h4-6,13-14H,1H2,2-3H3,(H,12,15)", "smiles": "CC(=C)C(=O)Nc1cc(O)c(NS(=O)(=O)C)cc1"}, {"compound_id": 3451829, "pref_name": "3-(3-CHLORO-PHENYL)-2-(2-CHLORO-QUINOLINE-3-YL)-THIAZOLIDIN-4-ONE", "inchikey": "KFOBEOVDGJFBNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2N2OS/c19-12-5-3-6-13(9-12)22-16(23)10-24-18(22)14-8-11-4-1-2-7-15(11)21-17(14)20/h1-9,18H,10H2", "smiles": "Clc1cccc(c1)N2C(SCC2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3227385, "pref_name": "4-HYDROXY-7-((4-(((2-METHOXYETHOXY)CARBONYL)AMINO)PHENYL)AMINO)NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "VENWPTHVICQAMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O7S/c1-28-8-9-29-20(24)22-15-4-2-14(3-5-15)21-16-6-7-18-13(10-16)11-17(12-19(18)23)30(25,26)27/h2-7,10-12,21,23H,8-9H2,1H3,(H,22,24)(H,25,26,27)", "smiles": "COCCOC(=O)Nc1ccc(Nc2ccc3c(O)cc(cc3c2)S(=O)(=O)O)cc1"}, {"compound_id": 3231479, "pref_name": "5-NITRO-2-P-TOLUIDINOBENZENESULPHONIC ACID", "inchikey": "IXEBWGZZXCGASZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O5S/c1-9-2-4-10(5-3-9)14-12-7-6-11(15(16)17)8-13(12)21(18,19)20/h2-8,14H,1H3,(H,18,19,20)", "smiles": "Cc1ccc(Nc2c(cc(cc2)[N+](=O)[O-])S(=O)(=O)O)cc1"}, {"compound_id": 3193176, "pref_name": "OCTYLATROPINE", "inchikey": "XQIDVDQPJDMFHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H40NO3/c1-3-4-5-6-7-11-16-26(2)21-14-15-22(26)18-23(17-21)29-25(28)24(19-27)20-12-9-8-10-13-20/h8-10,12-13,21-24,27H,3-7,11,14-19H2,1-2H3/q+1", "smiles": "CCCCCCCC[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1"}, {"compound_id": 3250060, "pref_name": "DISODIUM 4,4'-BIS[[4-[BIS(2-HYDROXYETHYL)AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "HAHRMQHHDYEVCF-SEPHDYHBSA-L", "inchi": "InChI=1/C28H32Cl2N10O10S2.2Na/c29-23-33-25(37-27(35-23)39(7-11-41)8-12-42)31-19-5-3-17(21(15-19)51(45,46)47)1-2-18-4-6-20(16-22(18)52(48,49)50)32-26-34-24(30)36-28(38-26)40(9-13-43)10-14-44;;/h1-6,15-16,41-44H,7-14H2,(H,45,46,47)(H,48,49,50)(H,31,33,35,37)(H,32,34,36,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)N(CCO)CCO)NC4=NC(Cl)=NC(=N4)N(CCO)CCO"}, {"compound_id": 3427695, "pref_name": "2-(2-CHLORO-PHENYL)-5-PROPYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "ZOWDYQLVMFRFBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22ClN7O/c1-2-7-23-29-33(22-11-6-5-10-21(22)26)25(34)32(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)24-27-30-31-28-24/h3-6,8-15H,2,7,16H2,1H3,(H,27,28,30,31)", "smiles": "CCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5Cl"}, {"compound_id": 3452539, "pref_name": "1,3-BIS-(2-METHYL-8-QUINOLYLOXYMETHYL)BENZENE", "inchikey": "JLLOOXADZOEYRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N2O2/c1-19-12-14-23-8-4-10-25(27(23)29-19)31-17-21-6-3-7-22(16-21)18-32-26-11-5-9-24-15-13-20(2)30-28(24)26/h3-16H,17-18H2,1-2H3", "smiles": "Cc1ccc2cccc(OCc3cccc(COc4cccc5ccc(C)nc45)c3)c2n1"}, {"compound_id": 3214500, "pref_name": "6-QUINOLINECARBOXYLIC ACID", "inchikey": "VXGYRCVTBHVXMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)", "smiles": "C1=CC2=C(C=CC(=C2)C(=O)O)N=C1"}, {"compound_id": 3204746, "pref_name": "1H,1H,2H,2H-PERFLUORODECYL(TRI-ISO-PROPOXY)SILANE", "inchikey": "OUVSPPNCAAZLIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25F17O3Si/c1-9(2)37-40(38-10(3)4,39-11(5)6)8-7-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h9-11H,7-8H2,1-6H3", "smiles": "CC(C)O[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC(C)C)OC(C)C"}, {"compound_id": 3249889, "pref_name": "FLURANTEL", "inchikey": "YRPPAQRAYJVJOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12F6N2O7/c1-8(28)33-14-4-3-13(27(31)32)16(34-9(2)29)15(14)17(30)26-12-6-10(18(20,21)22)5-11(7-12)19(23,24)25/h3-7H,1-2H3,(H,26,30)", "smiles": "CC(=O)Oc1ccc(c(OC(C)=O)c1C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[N+]([O-])=O"}, {"compound_id": 3430059, "pref_name": "5,6-BIS(4-METHOXYPHENYL)-2-(TRIFLUOROMETHYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE ", "inchikey": "STQVGSJVMKKBLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F3N3O2S/c1-26-13-7-3-11(4-8-13)15-16(12-5-9-14(27-2)10-6-12)25-18(23-15)28-17(24-25)19(20,21)22/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)c2nc3sc(nn3c2c4ccc(OC)cc4)C(F)(F)F"}, {"compound_id": 3230781, "pref_name": "ALPHA-TERPINYL ACETATE", "inchikey": "IGODOXYLBBXFDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3", "smiles": "CC(=O)OC(C)(C)C1CCC(C)=CC1"}, {"compound_id": 3445878, "pref_name": "2-PHENYL-7-(PHENYLAMINO)QUINOLINE-4-CARBOXYLIC ACID", "inchikey": "KYBMUMRIWSMAMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N2O2/c25-22(26)19-14-20(15-7-3-1-4-8-15)24-21-13-17(11-12-18(19)21)23-16-9-5-2-6-10-16/h1-14,23H,(H,25,26)", "smiles": "OC(=O)c1cc(nc2cc(Nc3ccccc3)ccc12)c4ccccc4"}, {"compound_id": 3194706, "pref_name": "TESTOSTERONE GLUCURONIDE", "inchikey": "NIKZPECGCSUSBV-HMAFJQTKSA-N", "inchi": "InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C"}, {"compound_id": 3438306, "pref_name": "4-(5-PHENYL-4H-[1,2,4]TRIAZOL-3-YLMETHOXY)-2H-CHROMEN-2-ONE", "inchikey": "RCSCLIPOCUXTEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O3/c22-17-10-15(13-8-4-5-9-14(13)24-17)23-11-16-19-18(21-20-16)12-6-2-1-3-7-12/h1-10H,11H2,(H,19,20,21)", "smiles": "O=C1Oc2ccccc2C(=C1)OCc3nnc([nH]3)c4ccccc4"}, {"compound_id": 3251071, "pref_name": "[D-ASP3]MC-LL", "inchikey": "XJIZHUWILPFIOA-IHYVCQHASA-N", "inchi": "InChI=1S/C48H71N7O12/c1-26(2)21-36-45(61)51-34(18-17-28(5)23-29(6)39(67-11)24-33-15-13-12-14-16-33)30(7)42(58)52-35(47(63)64)19-20-41(57)55(10)32(9)44(60)49-31(8)43(59)53-37(22-27(3)4)46(62)54-38(48(65)66)25-40(56)50-36/h12-18,23,26-27,29-31,34-39H,9,19-22,24-25H2,1-8,10-11H3,(H,49,60)(H,50,56)(H,51,61)(H,52,58)(H,53,59)(H,54,62)(H,63,64)(H,65,66)/b18-17+,28-23+/t29-,30-,31+,34-,35+,36-,37-,38+,39-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 2324803, "pref_name": "ANAPRAZOLE", "inchikey": "JYSIFLQJDVIWKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O4S/c1-14-16(5-3-6-19(14)26-9-4-8-25-2)13-28(24)21-22-17-11-15-7-10-27-20(15)12-18(17)23-21/h3,5-6,11-12H,4,7-10,13H2,1-2H3,(H,22,23)", "smiles": "COCCCOc1cccc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OCC4)c1C"}, {"compound_id": 3460362, "pref_name": "2-(9-ETHYL-9H-CARBAZOL-3-YLAMINO)-2-OXOETHYL 4-PHENYLPIPERAZINE-1-CARBODITHIOATE", "inchikey": "VLFRZOAVYVTYFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4OS2/c1-2-31-24-11-7-6-10-22(24)23-18-20(12-13-25(23)31)28-26(32)19-34-27(33)30-16-14-29(15-17-30)21-8-4-3-5-9-21/h3-13,18H,2,14-17,19H2,1H3,(H,28,32)", "smiles": "CCn1c2ccccc2c3cc(NC(=O)CSC(=S)N4CCN(CC4)c5ccccc5)ccc13"}, {"compound_id": 3442989, "pref_name": "7-(3,5-DIMETHYLPIPERAZIN-1-YL)-1-ISOPROPYL-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "PLJXUCLLKRASCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O3/c1-11(2)22-10-16(19(24)25)18(23)15-6-5-14(7-17(15)22)21-8-12(3)20-13(4)9-21/h5-7,10-13,20H,8-9H2,1-4H3,(H,24,25)", "smiles": "CC(C)N1C=C(C(=O)O)C(=O)c2ccc(cc12)N3CC(C)NC(C)C3"}, {"compound_id": 3204429, "pref_name": "1,8-DIIODOPERFLUOROOCTANE", "inchikey": "SRDQTCUHAMDAMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F16I2/c9-1(10,3(13,14)5(17,18)7(21,22)25)2(11,12)4(15,16)6(19,20)8(23,24)26", "smiles": "FC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I"}, {"compound_id": 3228218, "pref_name": "VETRABUTINE", "inchikey": "HEFVRVOEBZDOJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO2/c1-21(2)18(12-8-11-16-9-6-5-7-10-16)17-13-14-19(22-3)20(15-17)23-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3", "smiles": "COc1ccc(cc1OC)C(CCCc1ccccc1)N(C)C"}, {"compound_id": 2131387, "pref_name": "EPIRUBICIN", "inchikey": "AOJJSUZBOXZQNB-VTZDEGQISA-N", "inchi": "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1"}, {"compound_id": 3444374, "pref_name": "1-(2-METHYL-5-(PYRIDIN-4-YL)-1,3,4-OXADIAZOL-3(2H)YL)ETHANONE", "inchikey": "ZTWNGRYPABXQGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O2/c1-7(14)13-8(2)15-10(12-13)9-3-5-11-6-4-9/h3-6,8H,1-2H3", "smiles": "CC1OC(=NN1C(=O)C)c2ccncc2"}, {"compound_id": 3449960, "pref_name": "5-(4'-CHLOROPHENYL)-3-(2''-CHLOROPHENYL)-ISOXAZOLE", "inchikey": "IOHJHPDGCRYIJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2NO/c16-11-7-5-10(6-8-11)15-9-14(18-19-15)12-3-1-2-4-13(12)17/h1-9H", "smiles": "Clc1ccc(cc1)c2onc(c2)c3ccccc3Cl"}, {"compound_id": 3429798, "pref_name": "3,3'-(PHENYLMETHYLENE)BIS(4,7-DIHYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "VVWWDJLASYYMNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16O8/c26-13-6-8-15-17(10-13)32-24(30)20(22(15)28)19(12-4-2-1-3-5-12)21-23(29)16-9-7-14(27)11-18(16)33-25(21)31/h1-11,19,26-29H", "smiles": "OC1=C(C(C2=C(O)c3ccc(O)cc3OC2=O)c4ccccc4)C(=O)Oc5cc(O)ccc15"}, {"compound_id": 3439528, "pref_name": "N,N-DIETHYL-2-(5-(4-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-3-YLTHIO)ETHANAMINE", "inchikey": "OIZPAHJLIBCHJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4OS/c1-4-19(5-2)10-11-21-15-16-14(17-18-15)12-6-8-13(20-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,16,17,18)", "smiles": "CCN(CC)CCSc1n[nH]c(n1)c2ccc(OC)cc2"}, {"compound_id": 3250045, "pref_name": "STACHYOSE", "inchikey": "UQZIYBXSHAGNOE-SWXGLOGKSA-N", "inchi": "InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1", "smiles": "OCC1OC(OCC2OC(OCC3OC(OC4(OC(CO)C(O)C4O)CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O"}, {"compound_id": 3252104, "pref_name": "4-NITROPEROXYBENZOIC ACID", "inchikey": "ZJAFQAPHWPSKRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO5/c9-7(13-12)5-1-3-6(4-2-5)8(10)11/h1-4,12H", "smiles": "OOC(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3216554, "pref_name": "3-AMINO-5-[(METHYLTHIO)METHYL]OXAZOLIDIN-2-ONE", "inchikey": "GDNCNUUIRLOZBT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10N2O2S/c1-10-3-4-2-7(6)5(8)9-4/h4H,2-3,6H2,1H3", "smiles": "O=C1OC(CSC)CN1N"}, {"compound_id": 3448021, "pref_name": "2-(2,4-DICHLOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-3-(TRIMETHYLSILYL)PROPAN-2-OL", "inchikey": "XQJWLQXGVZXEOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19Cl2N3OSi/c1-21(2,3)8-14(20,7-19-10-17-9-18-19)12-5-4-11(15)6-13(12)16/h4-6,9-10,20H,7-8H2,1-3H3", "smiles": "C[Si](C)(C)CC(O)(Cn1cncn1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3457667, "pref_name": "4-ACETAMIDO-N-(1,2-DIHYDRO-1,2-DIOXONAPHTHALEN-4-YL)BENZAMIDE", "inchikey": "ZEDIHMXSKFVJJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N2O4/c1-11(22)20-13-8-6-12(7-9-13)19(25)21-16-10-17(23)18(24)15-5-3-2-4-14(15)16/h2-10H,1H3,(H,20,22)(H,21,25)", "smiles": "CC(=O)Nc1ccc(cc1)C(=O)NC2=CC(=O)C(=O)c3ccccc23"}, {"compound_id": 3253925, "pref_name": "2-ANTHRACENESULFONIC ACID, 1-AMINO-4-[(4-BUTYLPHENYL)AMINO]-9,10-DIHYDRO-9,10-DIOXO-", "inchikey": "RVKLSGHATZZOCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N2O5S/c1-2-3-6-14-9-11-15(12-10-14)26-18-13-19(32(29,30)31)22(25)21-20(18)23(27)16-7-4-5-8-17(16)24(21)28/h4-5,7-13,26H,2-3,6,25H2,1H3,(H,29,30,31)", "smiles": "CCCCc1ccc(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)O)cc1"}, {"compound_id": 3226482, "pref_name": "POLYOXYETHYLENE MONOOCTADECYL ETHER", "inchikey": "PSEGVHKUPXNGGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOCC[O]"}, {"compound_id": 3441100, "pref_name": "2-(METHYLTHIO)-5-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "PEQXRWLPCVAHKF-CSKARUKUSA-N", "inchi": "InChI=1S/C11H14N4O2S/c1-18-11-3-2-9(6-13-11)7-14-5-4-12-10(14)8-15(16)17/h2-3,6,8,12H,4-5,7H2,1H3/b10-8+", "smiles": "CSc1ccc(CN2CCN/C/2=C\\[N+](=O)[O-])cn1"}, {"compound_id": 3243768, "pref_name": "NORBORMIDE", "inchikey": "DNTHHIVFNQZZRD-CYYJNZCTSA-N", "inchi": "InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)/b27-26+", "smiles": "OC(C1=CC2C3C(C1C2=C(/c1ccccc1)c1ccccn1)C(=O)NC3=O)(c1ccccc1)c1ccccn1"}, {"compound_id": 3218429, "pref_name": "(2-METHOXYETHOXY)METHYLCYCLOOCTANE", "inchikey": "PAMROBCNETTXJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-13-9-10-14-11-12-7-5-3-2-4-6-8-12/h12H,2-11H2,1H3", "smiles": "COCCOCC1CCCCCCC1"}, {"compound_id": 3193393, "pref_name": "6-METHYL-3-(1-METHYLCYCLOPROPYL)HEPT-2-EN-1-OL", "inchikey": "WQRXXEWXBPIPMP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-10(2)4-5-11(6-9-13)12(3)7-8-12/h6,10,13H,4-5,7-9H2,1-3H3", "smiles": "OCC=C(CCC(C)C)C1(C)CC1"}, {"compound_id": 3250720, "pref_name": "6-(2,3-DIBROMOPROPIONAMIDO)-3-[[5-(2,3-DIBROMOPROPIONAMIDO)-2-SULPHOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "ZHHMGDPDMMBKAG-UHFFFAOYSA-N", "inchi": "InChI=1/C22H18Br4N4O9S2/c23-8-14(25)21(32)27-11-2-1-10-5-18(41(37,38)39)19(20(31)13(10)6-11)30-29-16-7-12(28-22(33)15(26)9-24)3-4-17(16)40(34,35)36/h1-7,14-15,31H,8-9H2,(H,27,32)(H,28,33)(H,34,35,36)(H,37,38,39)", "smiles": "O=C(NC1=CC=C(C(N=NC2=C(O)C3=CC(=CC=C3C=C2S(=O)(=O)O)NC(=O)C(Br)CBr)=C1)S(=O)(=O)O)C(Br)CBr"}, {"compound_id": 3427187, "pref_name": "5-{3-FLUORO-4-[3-(4-PHENOXY-2-PROPYL-PHENOXY)-PROPOXY]-PHENYL}-THIAZOLIDINE-2,4-DIONE ", "inchikey": "JQTFXOHYNAIVNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26FNO5S/c1-2-7-18-16-21(34-20-8-4-3-5-9-20)11-13-23(18)32-14-6-15-33-24-12-10-19(17-22(24)28)25-26(30)29-27(31)35-25/h3-5,8-13,16-17,25H,2,6-7,14-15H2,1H3,(H,29,30,31)", "smiles": "CCCc1cc(Oc2ccccc2)ccc1OCCCOc3ccc(cc3F)C4SC(=O)NC4=O"}, {"compound_id": 3434591, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL BUT-2-ENOATE", "inchikey": "ZDMUIQFRAZGADS-SNAWJCMRSA-N", "inchi": "InChI=1S/C21H23NO4/c1-4-5-17(24)26-19-18(16-12-13(2)6-7-14(16)3)20(25)22-21(19)10-8-15(23)9-11-21/h4-7,12H,8-11H2,1-3H3,(H,22,25)/b5-4+", "smiles": "C\\C=C\\C(=O)OC1=C(C(=O)NC12CCC(=O)CC2)c3cc(C)ccc3C"}, {"compound_id": 3243084, "pref_name": "TRICHODERMAMIDE C", "inchikey": "PCMUPOUDXMFDRE-NYGSYELISA-N", "inchi": "InChI=1S/C21H22N2O9/c1-23(12-8-10-4-6-14(29-2)17(30-3)16(10)31-20(12)27)19(26)11-9-21(28)15(25)7-5-13(24)18(21)32-22-11/h4-8,13,15,18,24-25,28H,9H2,1-3H3/t13-,15-,18+,21+/m1/s1", "smiles": "CN(C1=CC2=C(C(=C(C=C2)OC)OC)OC1=O)C(=O)C3=NO[C@H]4[C@@H](C=C[C@H]([C@]4(C3)O)O)O"}, {"compound_id": 3442833, "pref_name": "2-(4-METHOXYPHENYL)-3-(6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL)-1,2,3,4-TETRAHYDROQUINOXALINE", "inchikey": "DJBLTJTVJPZRAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O2/c1-25-13-8-6-12(7-9-13)18-19(16-10-11-17(24)23-22-16)21-15-5-3-2-4-14(15)20-18/h2-11,18-21H,1H3,(H,23,24)", "smiles": "COc1ccc(cc1)C2Nc3ccccc3NC2C4=NNC(=O)C=C4"}, {"compound_id": 3249416, "pref_name": "PIRODAVIR", "inchikey": "KCHIOGFOPPOUJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3", "smiles": "CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1"}, {"compound_id": 3207032, "pref_name": "1-(P-CHLOROPHENYL)ACETONE", "inchikey": "WEJRYKSUUFKMBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3", "smiles": "CC(=O)Cc1ccc(Cl)cc1"}, {"compound_id": 3231533, "pref_name": "3-CYCLOHEXYLPROPYL VALERATE", "inchikey": "ZUSLCRLGEUGVDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-2-3-11-14(15)16-12-7-10-13-8-5-4-6-9-13/h13H,2-12H2,1H3", "smiles": "CCCCC(=O)OCCCC1CCCCC1"}, {"compound_id": 3194713, "pref_name": "N-[2-(DODECYLOXY)ETHYL]-N-ETHYL-4-[(2-MESYL-4-NITROPHENYL)AZO]ANILINE", "inchikey": "RKBNMTZAMLNIGP-UHFFFAOYSA-N", "inchi": "InChI=1/C29H44N4O5S/c1-4-6-7-8-9-10-11-12-13-14-22-38-23-21-32(5-2)26-17-15-25(16-18-26)30-31-28-20-19-27(33(34)35)24-29(28)39(3,36)37/h15-20,24H,4-14,21-23H2,1-3H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CCOCCCCCCCCCCCC)C(=C1)S(=O)(=O)C"}, {"compound_id": 3248104, "pref_name": "2,3',4,4',5,5'-HEXACHLOROBIPHENYL (PCB 167)", "inchikey": "AZXHAWRMEPZSSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H", "smiles": "c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(cc2Cl)Cl)Cl"}, {"compound_id": 3197265, "pref_name": "1-HEXYL-1,2,3,4-TETRAHYDRO-4-METHYLNAPHTHALENE", "inchikey": "XCSDINDHUIGPQU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26/c1-3-4-5-6-9-15-13-12-14(2)16-10-7-8-11-17(15)16/h7-8,10-11,14-15H,3-6,9,12-13H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C(C)CCC2CCCCCC"}, {"compound_id": 3427851, "pref_name": "N-TERT-BUTYL-AMODIAQUINE", "inchikey": "SYWWWBAWNCREPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-10-15(5-7-19(13)25)24-17-8-9-22-18-11-14(21)4-6-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24)", "smiles": "CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O"}, {"compound_id": 3452256, "pref_name": "1-(2-((6,8-DIFLUOROQUINOLIN-4-YL)AMINO)ETHYL)-3-(2-FLUOROPHENYL)UREA", "inchikey": "YNNIGIKCGAIBEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15F3N4O/c19-11-9-12-15(5-6-23-17(12)14(21)10-11)22-7-8-24-18(26)25-16-4-2-1-3-13(16)20/h1-6,9-10H,7-8H2,(H,22,23)(H2,24,25,26)", "smiles": "Fc1cc(F)c2nccc(NCCNC(=O)Nc3ccccc3F)c2c1"}, {"compound_id": 3247421, "pref_name": "2,4-NH2PYRIMIDINE,5(35MEO-4-OH)BENZYL", "inchikey": "HPOCGNHBIFZCAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O"}, {"compound_id": 3428660, "pref_name": "2,4-DIMETHOXY-2'-HYDROXYCHALCONE ", "inchikey": "ORIBPRISLKRPRQ-CSKARUKUSA-N", "inchi": "InChI=1S/C17H16O4/c1-20-13-9-7-12(17(11-13)21-2)8-10-16(19)14-5-3-4-6-15(14)18/h3-11,18H,1-2H3/b10-8+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccccc2O)c(OC)c1"}, {"compound_id": 3238474, "pref_name": "M-(3,5-DICHLOROPHENOXY)BENZALDEHYDE", "inchikey": "BISWHYILBVQCRA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8Cl2O2/c14-10-5-11(15)7-13(6-10)17-12-3-1-2-9(4-12)8-16/h1-8H", "smiles": "O=CC=1C=CC=C(OC=2C=C(Cl)C=C(Cl)C2)C1"}, {"compound_id": 3234088, "pref_name": "DIMETHYLBIS(OCTADECYLOXY)SILANE", "inchikey": "DWJGOISYMPVHNX-UHFFFAOYSA-N", "inchi": "InChI=1/C38H80O2Si/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(3,4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3", "smiles": "O(CCCCCCCCCCCCCCCCCC)[Si](OCCCCCCCCCCCCCCCCCC)(C)C"}, {"compound_id": 3214405, "pref_name": "BENZENAMINE, 2,4-DICHLORO-3-METHYL-", "inchikey": "FOYMVHMUBKHXLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl2N/c1-4-5(8)2-3-6(10)7(4)9/h2-3H,10H2,1H3", "smiles": "Cc1c(Cl)ccc(N)c1Cl"}, {"compound_id": 2126338, "pref_name": "CREATINE", "inchikey": "CVSVTCORWBXHQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)", "smiles": "CN(CC(=O)O)C(=N)N"}, {"compound_id": 3231722, "pref_name": "DIHYDRO-3-(4,6,8-TRIMETHYL-2-NONENYL)FURAN-2,5-DIONE", "inchikey": "XOUXWTUUVBTGSO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O3/c1-11(2)8-13(4)9-12(3)6-5-7-14-10-15(17)19-16(14)18/h5-6,11-14H,7-10H2,1-4H3", "smiles": "O=C1OC(=O)C(CC=CC(C)CC(C)CC(C)C)C1"}, {"compound_id": 3433931, "pref_name": "(E)-4-ETHOXY-2-METHYL-4-OXOBUT-2-ENYL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE", "inchikey": "JMNMQIHCXASYGU-XYOKQWHBSA-N", "inchi": "InChI=1S/C21H17ClF3NO7/c1-3-31-19(27)8-12(2)11-32-20(28)15-10-14(5-6-17(15)26(29)30)33-18-7-4-13(9-16(18)22)21(23,24)25/h4-10H,3,11H2,1-2H3/b12-8+", "smiles": "CCOC(=O)\\C=C(/C)\\COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3235472, "pref_name": "(5R-TRANS)-6-(\u00df-D-GLUCOPYRANOSYLOXY)-5,6-DIHYDRO-5-VINYL-1H,3H-PYRANO[3,4-C]PYRAN-1-ONE", "inchikey": "DUAGQYUORDTXOR-OZLUGHNBSA-N", "inchi": "InChI=1/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2", "smiles": "C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O"}, {"compound_id": 3230206, 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"COc1ccc(cc1)n1c(=O)c2ccc3c4c5c(ccc6c(=O)n(c(=O)c(cc4)c56)c4ccc(OC)cc4)c4c3c2c(cc4)c1=O"}, {"compound_id": 3455472, "pref_name": "N-(2,6-DIMETHYLPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "FGMGUVILYHAFMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N2O3/c1-9-6-5-7-10(2)13(9)21(4)12(22)8-23-15-11(3)14(20-24-15)16(17,18)19/h5-7H,8H2,1-4H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2c(C)cccc2C"}, {"compound_id": 3242468, "pref_name": "ARTEFLENE", "inchikey": "LRTRTVPZZJAADL-DAHZFVMQSA-N", "inchi": "InChI=1S/C19H18F6O3/c1-10-15(26)8-13-9-16(10)27-28-17(13,2)6-5-11-3-4-12(18(20,21)22)7-14(11)19(23,24)25/h3-7,10,13,16H,8-9H2,1-2H3/b6-5-/t10-,13+,16+,17+/m1/s1", "smiles": "C[C@H]1[C@@H]2C[C@H](CC1=O)[C@@](C)(OO2)C=C/c3ccc(cc3C(F)(F)F)C(F)(F)F"}, {"compound_id": 3249473, "pref_name": "1-BROMODOCOSANE", "inchikey": "QYOXLKAKUAASNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-22H2,1H3", 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"smiles": "OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl"}, {"compound_id": 3216367, "pref_name": "MINDOPERONE", "inchikey": "URAQFJBGJKTOGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29FN2O2/c1-17-25(22-10-9-21(30-2)16-23(22)27-17)19-11-14-28(15-12-19)13-3-4-24(29)18-5-7-20(26)8-6-18/h5-10,16,19,27H,3-4,11-15H2,1-2H3", "smiles": "COc1ccc2c([nH]c(C)c2C3CCN(CCCC(=O)c4ccc(F)cc4)CC3)c1"}, {"compound_id": 3438946, "pref_name": "3-(RHODANINE-3-HEXANOYLOXYIMINO)-OLEAN-12-EN-28-OICACIDMETHYLESTER", "inchikey": "AZATTXRCZGCLIQ-IMROAVQESA-N", "inchi": "InChI=1S/C40H60N2O5S2/c1-35(2)19-21-40(33(45)46-8)22-20-38(6)26(27(40)24-35)13-14-29-37(5)17-16-30(36(3,4)28(37)15-18-39(29,38)7)41-47-32(44)12-10-9-11-23-42-31(43)25-49-34(42)48/h13,27-29H,9-12,14-25H2,1-8H3/b41-30+/t27-,28-,29+,37-,38+,39+,40-/m0/s1", "smiles": "COC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC\\C(=N/OC(=O)CCCCCN6C(=O)CSC6=S)\\C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2"}, {"compound_id": 3242763, "pref_name": "2-(2-METHOXYETHOXY)ETHYL ANTHRANILATE", "inchikey": "CUFCLXDIPLDIKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO4/c1-15-6-7-16-8-9-17-12(14)10-4-2-3-5-11(10)13/h2-5H,6-9,13H2,1H3", "smiles": "O=C(OCCOCCOC)C=1C=CC=CC1N"}, {"compound_id": 3456434, "pref_name": "1,1,1-TRIFLUORO-3-(NONAN-2-YLTHIO)BUTAN-2-ONE", "inchikey": "JPVJIIVJDFUZFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23F3OS/c1-4-5-6-7-8-9-10(2)18-11(3)12(17)13(14,15)16/h10-11H,4-9H2,1-3H3", "smiles": "CCCCCCCC(C)SC(C)C(=O)C(F)(F)F"}, {"compound_id": 3217281, "pref_name": "SEBUTHYLAZINE", "inchikey": "BZRUVKZGXNSXMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)", "smiles": "n1c(nc(Cl)nc1NCC)NC(CC)C"}, {"compound_id": 3258314, "pref_name": "3-(O-ISOCYANATOBENZYL)-O-TOLYL ISOCYANATE", "inchikey": "AYEGYNYLXCZWQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O2/c1-12-13(6-4-8-15(12)17-10-19)9-14-5-2-3-7-16(14)18-11-20/h2-8H,9H2,1H3", "smiles": "Cc1c(cccc1Cc1c(cccc1)N=C=O)N=C=O"}, {"compound_id": 3239358, "pref_name": "PALLADIUM, TETRAKIS(TRIPHENYLPHOSPHINE)-, (T-4)-", "inchikey": "KCAOQNVLPCNWSX-UHFFFAOYSA-R", "inchi": "InChI=1S/4C18H15P.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4*1-15H;/q;;;;-4/p+4", "smiles": "C1=CC=C(C=C1)P(C1=CC=CC=C1)(C1=CC=CC=C1)[Pd](P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3227712, "pref_name": "4,5-BIS(1-PHENYLETHYL)-O-XYLENE", "inchikey": "QUJHQCRVGWYNKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-17-15-23(19(3)21-11-7-5-8-12-21)24(16-18(17)2)20(4)22-13-9-6-10-14-22/h5-16,19-20H,1-4H3", "smiles": "C=1C=CC(=CC1)C(C2=CC(=C(C=C2C(C=3C=CC=CC3)C)C)C)C"}, {"compound_id": 3208841, "pref_name": "BUTANOIC ACID, 3,7-DIMETHYLOCTYL ESTER", "inchikey": "MHOJKRQFONEPRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h12-13H,5-11H2,1-4H3", "smiles": "CCCC(=O)OCCC(C)CCCC(C)C"}, {"compound_id": 3205823, "pref_name": "2,5-DIETHYL-3-METHYLPYRAZINE", "inchikey": "RJIREWQSLPRZFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-4-8-6-10-9(5-2)7(3)11-8/h6H,4-5H2,1-3H3", "smiles": "CCC1=CN=C(C(=N1)C)CC;CCc1cnc(CC)c(C)n1"}, {"compound_id": 3445664, "pref_name": "3-(3,5-DIMETHOXYPHENYL)-2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)PROPANOIC ACID", "inchikey": "WCDUYPHCTYFPFV-WSDLEVPVSA-N", "inchi": "InChI=1S/C42H63NO6/c1-37(2)16-18-42(25-35(45)43-31(36(46)47)22-26-20-27(48-8)23-28(21-26)49-9)19-17-40(6)29(30(42)24-37)10-11-33-39(5)14-13-34(44)38(3,4)32(39)12-15-41(33,40)7/h10,20-21,23,30-34,44H,11-19,22,24-25H2,1-9H3,(H,43,45)(H,46,47)/t30-,31?,32-,33+,34-,39-,40+,41+,42+/m0/s1", "smiles": "COc1cc(CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C4=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3)C(=O)O)cc(OC)c1"}, {"compound_id": 3218437, "pref_name": "3,3,4-TRIMETHYLHEXANE", "inchikey": "ARWOOWBJJKVYOV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20/c1-6-8(3)9(4,5)7-2/h8H,6-7H2,1-5H3", "smiles": "CCC(C)C(C)(C)CC"}, {"compound_id": 3217531, "pref_name": "2-(3,4-DIHYDROXYPHENYL)VALERAMIDE", "inchikey": "GDXQWRJYXZXWMT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO3/c1-2-3-8(11(12)15)7-4-5-9(13)10(14)6-7/h4-6,8,13-14H,2-3H2,1H3,(H2,12,15)", "smiles": "O=C(N)C(C1=CC=C(O)C(O)=C1)CCC"}, {"compound_id": 3259905, "pref_name": "17-HYDROXYPREGNENOLONE SULFATE", "inchikey": "OMOKWYAQVYBHMG-TVWVXWENSA-N", "inchi": "InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15-,16+,17-,18-,19-,20-,21-/m0/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O"}, {"compound_id": 3233357, "pref_name": "8-HYDROXYBENZO[A]PYRENE", "inchikey": "OWEZWMDNHHTXJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O/c21-16-7-9-17-15(11-16)10-14-5-4-12-2-1-3-13-6-8-18(17)20(14)19(12)13/h1-11,21H", "smiles": "Oc1ccc2c(c1)cc3ccc4cccc5ccc2c3c45"}, {"compound_id": 3452032, "pref_name": "ETHYL-2-(6-BENZOYL)-2-(PERFLUOROETHYL)-1HBENZIMIDAZOLE-1-YL)ACETATE", "inchikey": "GBTVFCRATBTKFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F5N2O3/c1-2-30-16(28)11-27-15-10-13(17(29)12-6-4-3-5-7-12)8-9-14(15)26-18(27)19(21,22)20(23,24)25/h3-10H,2,11H2,1H3", "smiles": "CCOC(=O)Cn1c(nc2ccc(cc12)C(=O)c3ccccc3)C(F)(F)C(F)(F)F"}, {"compound_id": 3426752, "pref_name": "7-HYDROXYFLAVONE", "inchikey": "MQGPSCMMNJKMHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H", "smiles": "Oc1ccc2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3438747, "pref_name": "1,3-DIMETHYL-9-(3-(4-PHENYLPIPERAZIN-1-YL)PROPYL)-6,7,8,9-TETRAHYDROPYRIMIDO[1,2-F]PURINE-2,4(1H,3H)-DIONE", "inchikey": "AWUMJRBCRRADSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31N7O2/c1-25-20-19(21(31)26(2)23(25)32)30-13-7-12-29(22(30)24-20)11-6-10-27-14-16-28(17-15-27)18-8-4-3-5-9-18/h3-5,8-9H,6-7,10-17H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3N(CCCN4CCN(CC4)c5ccccc5)CCCn3c2C1=O"}, {"compound_id": 3238003, "pref_name": "BENZYL 3-[[5-CYANO-1,6-DIHYDRO-2-HYDROXY-1-(3-METHOXYPROPYL)-4-METHYL-6-OXO-3-PYRIDYL]AZO]PHENYL CARBONATE", "inchikey": "FFGUZBXMSRYUGW-UHFFFAOYSA-N", "inchi": "InChI=1/C25H24N4O6/c1-17-21(15-26)23(30)29(12-7-13-33-2)24(31)22(17)28-27-19-10-6-11-20(14-19)35-25(32)34-16-18-8-4-3-5-9-18/h3-6,8-11,14,31H,7,12-13,16H2,1-2H3", "smiles": "N#CC=1C(=O)N(C(O)=C(N=NC2=CC=CC(OC(=O)OCC=3C=CC=CC3)=C2)C1C)CCCOC"}, {"compound_id": 3230417, "pref_name": "2,4-D-OCTYL [ISO]", "inchikey": "JWEDKKSQRXHXJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22Cl2O3/c1-2-3-4-5-6-7-10-20-16(19)12-21-15-9-8-13(17)11-14(15)18/h8-9,11H,2-7,10,12H2,1H3", "smiles": "CCCCCCCCOC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3221958, "pref_name": "PHENOL, 4-CHLORO-3-NITRO-", "inchikey": "JUIKCULGDIZNDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H", "smiles": "Oc1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3451149, "pref_name": "1-[3-METHYL-2-(4-NITROPHENYLDIAZENYL)-2H-AZIREN-2-YL]ETHANONE", "inchikey": "SHMNJXDBFGZEHF-BUHFOSPRSA-N", "inchi": "InChI=1S/C11H10N4O3/c1-7-11(12-7,8(2)16)14-13-9-3-5-10(6-4-9)15(17)18/h3-6H,1-2H3/b14-13+", "smiles": "CC(=O)C1(N=Nc2ccc(cc2)[N+](=O)[O-])N=C1C"}, {"compound_id": 3238416, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 11 EO", "inchikey": "TYQKDEHYLCWKAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H92O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-50-21-23-52-25-27-54-29-31-56-33-35-58-37-39-60-41-42-61-40-38-59-36-34-57-32-30-55-28-26-53-24-22-51-20-18-46(49)62-44-45(48)43-47/h45,47-48H,2-44H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3255590, "pref_name": "ALPHA-D-GLUCOPYRANOSIDE, BETA-D-FRUCTOFURANOSYL, DIOCTADECANOATE", "inchikey": "MZNXRHOLDWQYRX-CBKJUIDTSA-N", "inchi": "InChI=1S/C48H90O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(52)58-46-44(56)42(54)38(35-49)60-48(46,47(37-51)45(57)43(55)39(36-50)59-47)61-41(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-46,49-51,54-57H,3-37H2,1-2H3/t38-,39-,42-,43-,44+,45+,46-,47+,48+/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(OC(=O)CCCCCCCCCCCCCCCCC)[C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O"}, {"compound_id": 3249827, "pref_name": "4-CHLOROACETOACETAMIDE", "inchikey": "VCPNLOMAQUZMBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6ClNO2/c5-2-3(7)1-4(6)8/h1-2H2,(H2,6,8)", "smiles": "NC(=O)CC(=O)CCl"}, {"compound_id": 3232062, "pref_name": "2-[(DIMETHYLPHENYL)AZO]-1-NAPHTHOL", "inchikey": "IIZNAJFNHJZIIN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N2O/c1-12-6-5-9-16(13(12)2)19-20-17-11-10-14-7-3-4-8-15(14)18(17)21/h3-11,21H,1-2H3", "smiles": "OC1=C(N=NC2=CC=CC(=C2C)C)C=CC=3C=CC=CC31"}, {"compound_id": 3195615, "pref_name": "N-ETHYL--N-(2-HYDROXYETHYL)PERFLUOROHEPTANESULFONAMIDE", "inchikey": "HINASMOVWHGCAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10F15NO3S/c1-2-27(3-4-28)31(29,30)11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h28H,2-4H2,1H3", "smiles": "CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3209665, "pref_name": "1-(PERFLUOROOCTYL)-1-HEXADECENE", "inchikey": "RCYQBTCBMWWCTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h15-16H,2-14H2,1H3", "smiles": "FC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/CCCCCCCCCCCCCC[H])(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3430734, "pref_name": "7-(4-(4-CHLOROPHENYL)-4-HYDROXYPIPERIDIN-1-YL)-1-CYCLOPROPYL-1,4-DIHYDRO-6-NITRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "LUUOTOAFRSZKBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22ClN3O6/c25-15-3-1-14(2-4-15)24(32)7-9-26(10-8-24)20-12-19-17(11-21(20)28(33)34)22(29)18(23(30)31)13-27(19)16-5-6-16/h1-4,11-13,16,32H,5-10H2,(H,30,31)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(N4CCC(O)(CC4)c5ccc(Cl)cc5)c(cc3C1=O)[N+](=O)[O-]"}, {"compound_id": 3447927, "pref_name": "4-CHLORO-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "LKLXKLCCOVSCDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28ClN3O3/c1-5-16-18(21)19(24(4)23-16)20(25)22-10-12-27-17-8-7-15(13-14(17)3)9-11-26-6-2/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,25)", "smiles": "CCOCCc1ccc(OCCNC(=O)c2c(Cl)c(CC)nn2C)c(C)c1"}, {"compound_id": 3214052, "pref_name": "CONSTITUTIONAL ISOMERS OF PENTA-O-ALLYL-\u00ce\u00b2-D-FRUCTOFURANOSYL\u00ce\u00b1-D-GLUCOPYRANOSIDE", "inchikey": "DUMOJBFXLNPOEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O11/c1-2-3-23-6-15(13(22)10(19)8(5-17)25-15)26-14-12(21)11(20)9(18)7(4-16)24-14/h2,7-14,16-22H,1,3-6H2", "smiles": "OCC1OC(COCC=C)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O"}, {"compound_id": 3242327, "pref_name": "COPTISINE", "inchikey": "XYHOBCMEDLZUMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1", "smiles": "C1OC2=C(O1)C=C1C(CC[N+]3=C1C=C1C=CC4=C(OCO4)C1=C3)=C2"}, {"compound_id": 3443458, "pref_name": "[2-{3-OXO-4-[(3-PHENYLPROPYL)THIO]BUTYL}-5-(2-PHENYLETHYL)-1,3-THIAZOL-4-YL]METHYL ACETATE", "inchikey": "PMCHMNBONGLGJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31NO3S2/c1-21(29)31-19-25-26(16-14-23-11-6-3-7-12-23)33-27(28-25)17-15-24(30)20-32-18-8-13-22-9-4-2-5-10-22/h2-7,9-12H,8,13-20H2,1H3", "smiles": "CC(=O)OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc3ccccc3"}, {"compound_id": 3257727, "pref_name": "P-NITROPHENYL \u00df-D-XYLOPYRANOSIDE", "inchikey": "MLJYKRYCCUGBBV-YTWAJWBKSA-N", "inchi": "InChI=1/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2", "smiles": "O=[N+]([O-])C1=CC=C(OC2OCC(O)C(O)C2O)C=C1"}, {"compound_id": 3201023, "pref_name": "UNDECAALUMINUM SODIUM HEPTADECAOXIDE", "inchikey": "PPILTHNTZUDAQG-UHFFFAOYSA-N", "inchi": "InChI=1S/11Al.Na.17O/q11*+3;+1;17*-2", "smiles": "[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3]"}, {"compound_id": 3221405, "pref_name": "2,4',6-TRICHLOROBIPHENYL", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3/c13-9-6-4-8(5-7-9)12-10(14)2-1-3-11(12)15/h1-7H", "smiles": "ClC1=CC=C(C=C1)C1=C(Cl)C=CC=C1Cl"}, {"compound_id": 3196811, "pref_name": "4-BROMO-2,3,6-TRICHLOROPHENOL", "inchikey": "QXTYKQOYAPZQOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2BrCl3O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H", "smiles": "Oc1c(Cl)c(Cl)c(Br)cc1Cl"}, {"compound_id": 3242129, "pref_name": "HEXAHYDROPHTHALIMIDE", "inchikey": "WLDMPODMCFGWAA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)", "smiles": "O=C1NC(=O)C2CCCCC12"}, {"compound_id": 3197815, "pref_name": "CYCLOOCTA-1,3-DIENE", "inchikey": "RRKODOZNUZCUBN-CCAGOZQPSA-N", "inchi": "InChI=1/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2", "smiles": "C1CCC=CC=CC1"}, {"compound_id": 3460251, "pref_name": "ETHYL 4-(1-(2,4-DICHLOROBENZYL)-5,6-DIMETHOXY-1H-INDOL-3-YL)-2-HYDROXY-4-OXOBUT-2-ENOATE", "inchikey": "XEECIRDZUBQBIN-JMIUGGIZSA-N", "inchi": "InChI=1S/C23H21Cl2NO6/c1-4-32-23(29)20(28)10-19(27)16-12-26(11-13-5-6-14(24)7-17(13)25)18-9-22(31-3)21(30-2)8-15(16)18/h5-10,12,28H,4,11H2,1-3H3/b20-10-", "smiles": "CCOC(=O)\\C(=C\\C(=O)c1cn(Cc2ccc(Cl)cc2Cl)c3cc(OC)c(OC)cc13)\\O"}, {"compound_id": 3225026, "pref_name": "RETINYL PIVALATE", "inchikey": "JDDHKPUXAFLVMW-JPYACPPYSA-N", "inchi": "InChI=1/C25H36O3/c1-18(14-15-21-20(3)13-10-16-25(21,7)8)11-9-12-19(2)17-22(26)28-23(27)24(4,5)6/h9,11-12,14-15,17H,10,13,16H2,1-8H3", "smiles": "O=C(OC(=O)C(C)(C)C)C=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C"}, {"compound_id": 3241189, "pref_name": "ACRYLIC ACID, 2-SULPHOETHYL ESTER", "inchikey": "GQTFHSAAODFMHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O5S/c1-2-5(6)10-3-4-11(7,8)9/h2H,1,3-4H2,(H,7,8,9)", "smiles": "C=CC(=O)OCCS(=O)(=O)O"}, {"compound_id": 3446337, "pref_name": "ETHYL 4-(4'-CHLOROPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "ZVLMXSCAOUBFEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClN4O2/c1-2-28-21(27)18-12-23-20-17(13-24-26(20)16-6-4-3-5-7-16)19(18)25-15-10-8-14(22)9-11-15/h3-13H,2H2,1H3,(H,23,25)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4ccc(Cl)cc4"}, {"compound_id": 3233343, "pref_name": "LINEAR POLYDIMETHYLSILOXANE N=9", "inchikey": "FVJWDHCWIYKORU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H72O10Si11/c1-35(2,3)25-37(7,8)27-39(11,12)29-41(15,16)31-43(19,20)33-45(23,24)34-44(21,22)32-42(17,18)30-40(13,14)28-38(9,10)26-36(4,5)6/h1-24H3", "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C"}, {"compound_id": 3201751, "pref_name": "BIS(2-ETHYLHEXYL) DECANEDIOATE", "inchikey": "VJHINFRRDQUWOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC"}, {"compound_id": 3434756, "pref_name": "METHYL 2-(2,2-DIMETHYL-2H-CHROMEN-6-YL)ACETATE ", "inchikey": "UCTAFNVZZHZYCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O3/c1-14(2)7-6-11-8-10(9-13(15)16-3)4-5-12(11)17-14/h4-8H,9H2,1-3H3", "smiles": "COC(=O)Cc1ccc2OC(C)(C)C=Cc2c1"}, {"compound_id": 3223506, "pref_name": "TETRAHYDRO-5-PROPYL-1,3,5-TRIAZIN-2(1H)-ONE", "inchikey": "DOKOLURCKPWOMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13N3O/c1-2-3-9-4-7-6(10)8-5-9/h2-5H2,1H3,(H2,7,8,10)", "smiles": "CCCN1CNC(=O)NC1"}, {"compound_id": 3202543, "pref_name": "N,N'-(1,4-PHENYLENEDICARBONYL)DIGLYCINE", "inchikey": "SNKLTOILIHVGIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O6/c15-9(16)5-13-11(19)7-1-2-8(4-3-7)12(20)14-6-10(17)18/h1-4H,5-6H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)", "smiles": "OC(=O)CNC(=O)c1ccc(cc1)C(=O)NCC(=O)O"}, {"compound_id": 3235532, "pref_name": "CHLORANIL", "inchikey": "UGNWTBMOAKPKBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11", "smiles": "ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O"}, {"compound_id": 2125610, "pref_name": "VORTIOXETINE", "inchikey": "YQNWZWMKLDQSAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3", "smiles": "Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1"}, {"compound_id": 3248043, "pref_name": "2-((2-CYANOETHYL)ANILINO)ETHYL METHYL CARBONATE", "inchikey": "VOKMGOLQEBPKNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O3/c1-17-13(16)18-11-10-15(9-5-8-14)12-6-3-2-4-7-12/h2-4,6-7H,5,9-11H2,1H3", "smiles": "COC(=O)OCCN(CCC#N)c1ccccc1"}, {"compound_id": 3443495, "pref_name": "1-BENZYL-4-[3-(5-BROMO-2,3-DIMETHOXY-PHENYL)-[1,2,4]OXADIAZOL-5-YL]-PIPERIDINE", "inchikey": "CBAIXKUJZPDIQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24BrN3O3/c1-27-19-13-17(23)12-18(20(19)28-2)21-24-22(29-25-21)16-8-10-26(11-9-16)14-15-6-4-3-5-7-15/h3-7,12-13,16H,8-11,14H2,1-2H3", "smiles": "COc1cc(Br)cc(c1OC)c2noc(n2)C3CCN(Cc4ccccc4)CC3"}, {"compound_id": 3252589, "pref_name": "ACETAMIDE, 2-(HYDROXYIMINO)-N-PHENYL-", "inchikey": "UFNDNNCDEFJCHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O2/c11-8(6-9-12)10-7-4-2-1-3-5-7/h1-6,12H,(H,10,11)/b9-6+", "smiles": "O/N=C/C(=O)Nc1ccccc1"}, {"compound_id": 3460606, "pref_name": "N-BENZYL-4-(4-(3-(2,4-DICHLOROPHENYL)THIOUREIDO)PHENYLTHIO)PICOLINAMIDE", "inchikey": "DJLDWZSINRWZTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20Cl2N4OS2/c27-18-6-11-23(22(28)14-18)32-26(34)31-19-7-9-20(10-8-19)35-21-12-13-29-24(15-21)25(33)30-16-17-4-2-1-3-5-17/h1-15H,16H2,(H,30,33)(H2,31,32,34)", "smiles": "Clc1ccc(NC(=S)Nc2ccc(Sc3ccnc(c3)C(=O)NCc4ccccc4)cc2)c(Cl)c1"}, {"compound_id": 3453026, "pref_name": "3-CARBOXAMIDO-8-CHLORO-2-MORPHOLINO-4-OXO-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE", "inchikey": "ZDMSNFUWAXWQOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN4O3S/c16-8-1-2-9-10(7-8)24-15-18-13(19-3-5-23-6-4-19)11(12(17)21)14(22)20(9)15/h1-2,7H,3-6H2,(H2,17,21)", "smiles": "NC(=O)C1=C(N=C2Sc3cc(Cl)ccc3N2C1=O)N4CCOCC4"}, {"compound_id": 3242738, "pref_name": "N,N'-ETHYLENEDI-M-TOLUIDINE", "inchikey": "WXEZZUDLDARSKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-13-5-3-7-15(11-13)17-9-10-18-16-8-4-6-14(2)12-16/h3-8,11-12,17-18H,9-10H2,1-2H3", "smiles": "Cc1cc(NCCNc2cc(C)ccc2)ccc1"}, {"compound_id": 3246647, "pref_name": "4,6-DIMETHOXYSALICYLIC ACID", "inchikey": "LEIJLTBRQHFMDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O5/c1-13-5-3-6(10)8(9(11)12)7(4-5)14-2/h3-4,10H,1-2H3,(H,11,12)", "smiles": "COc1cc(OC)c(C(=O)O)c(O)c1"}, {"compound_id": 3216321, "pref_name": "METHYLIUM, TRIS[4-(DIMETHYLAMINO)PHENYL]-, SALT WITH 3-[[4-(PHENYLAMINO)PHENYL]AZO]BENZENESULFONIC ACID (1:1)", "inchikey": "GRKCLNBMVZEVOK-UHFFFAOYSA-M", "inchi": "InChI=1S/C25H32N3.C18H15N3O3S/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14/h7-19,22H,1-6H3;1-13,19H,(H,22,23,24)/q+1;/p-1", "smiles": "[O-]S(=O)(=O)C1=CC=CC(=C1)N=NC1=CC=C(NC2=CC=CC=C2)C=C1.CN(C)C1C=CC(C=C1)[C+](C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C"}, {"compound_id": 3213340, "pref_name": "PHENANTHRIDINE, 1,2,3,4,7,8,9,10-OCTAHYDRO-6-PENTYL-", "inchikey": "FNUATPIDZQSFPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27N/c1-2-3-4-12-17-15-10-6-5-9-14(15)16-11-7-8-13-18(16)19-17/h2-13H2,1H3", "smiles": "CCCCCc1nc2CCCCc2c2CCCCc12"}, {"compound_id": 3220451, "pref_name": "ETHANE, 1,1,2-TRICHLORO-2-FLUORO-", "inchikey": "ORMSTDJYMPIZAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl3F/c3-1(4)2(5)6/h1-2H", "smiles": "FC(Cl)C(Cl)Cl"}, {"compound_id": 3441692, "pref_name": "BRUSSONOL", "inchikey": "FTWYPGDUWLQFCC-FTRWYGJKSA-N", "inchi": "InChI=1S/C20H28O3/c1-11(2)12-8-13-14(18(22)17(12)21)10-20-7-5-6-19(3,4)16(20)9-15(13)23-20/h8,11,15-16,21-22H,5-7,9-10H2,1-4H3/t15-,16-,20-/m0/s1", "smiles": "CC(C)c1cc2[C@@H]3C[C@H]4C(C)(C)CCC[C@@]4(Cc2c(O)c1O)O3"}, {"compound_id": 3432715, "pref_name": "3-(2-CHLORO-8-METHYLQUINOLIN-3-YL)-1-(3-METHYLTHIOPHEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "HUUORZHSJCSCTM-VOTSOKGWSA-N", "inchi": "InChI=1S/C18H14ClNOS/c1-11-4-3-5-13-10-14(18(19)20-16(11)13)6-7-15(21)17-12(2)8-9-22-17/h3-10H,1-2H3/b7-6+", "smiles": "Cc1ccsc1C(=O)\\C=C\\c2cc3cccc(C)c3nc2Cl"}, {"compound_id": 3193014, "pref_name": "6-[3-[2-[[3-(2-CARBOXYETHYL)-5-[(Z)-(4-ETHENYL-3-METHYL-5-OXOPYRROL-2-YLIDENE)METHYL]-4-METHYL-1H-PYRROL-2-YL]METHYL]-5-[(Z)-(3-ETHENYL-4-METHYL-5-OXOPYRROL-2-YLIDENE)METHYL]-4-METHYL-1H-PYRROL-3-YL]PROPANOYLOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ARBDURHEPGRPSR-LCNKTQGVSA-N", "inchi": "InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-/t32-,33-,34+,35-,39+/m0/s1", "smiles": "C=CC1=C(C)C(=N/C/1=Cc1c(C)c(CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)c(Cc2c(CCC(=O)O)c(C)c(/C=C3/C(=C(C=C)C(=N3)O)C)[nH]2)[nH]1)O"}, {"compound_id": 3444013, "pref_name": "DI-TERT-BUTYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "BCQJXPFAFQSNHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32ClN3O4/c1-10-13-25-17(18(23)26-13)16-14(19(27)29-21(4,5)6)11(2)24-12(3)15(16)20(28)30-22(7,8)9/h16,24H,10H2,1-9H3,(H,25,26)", "smiles": "CCc1nc(Cl)c([nH]1)C2C(=C(C)NC(=C2C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C"}, {"compound_id": 3453140, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-FLUOROPHENYLAMINO)-1,4,6,7,8-PENTAHYDRO QUINOLINE-3-CARBOXYLATE", "inchikey": "VVFOAJWYAZSGEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28ClFN4O3/c1-4-38-28(37)25-23(19-13-16-7-5-6-8-20(16)33-26(19)30)24-21(14-29(2,3)15-22(24)36)35(27(25)32)34-18-11-9-17(31)10-12-18/h5-13,23,34H,4,14-15,32H2,1-3H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(F)cc2)C3=C(C1c4cc5ccccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3450970, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-((6-PROPOXYPYRIDIN-3-YL)METHYLAMINO)BUT-2-ENOATE", "inchikey": "YZUUMYKJAOZVGK-PEZBUJJGSA-N", "inchi": "InChI=1S/C18H25N3O4/c1-4-8-24-17-7-6-15(13-21-17)12-20-14(3)16(11-19)18(22)25-10-9-23-5-2/h6-7,13,20H,4-5,8-10,12H2,1-3H3/b16-14-", "smiles": "CCCOc1ccc(CN\\C(=C(\\C#N)/C(=O)OCCOCC)\\C)cn1"}, {"compound_id": 3214357, "pref_name": "DIMETHYL PHOSPHATE", "inchikey": "KKUKTXOBAWVSHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)", "smiles": "COP(=O)(O)OC"}, {"compound_id": 3203379, "pref_name": "1,3-BENZODIOXOLE-5-CARBOXYLIC ACID, METHYL ESTER", "inchikey": "QCHGUEIECOASJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c1-11-9(10)6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3", "smiles": "COC(=O)c1cc2c(OCO2)cc1"}, {"compound_id": 3231701, "pref_name": "3,5,5-TRIMETHYLHEXYL ACETATE", "inchikey": "DGKXDLCVQSQVBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3", "smiles": "CC(CCOC(C)=O)CC(C)(C)C"}, {"compound_id": 3435266, "pref_name": "3-((4-CHLOROPHENYL)DISULFANYL)-5-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "ZIWJLGYMMGZNMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN3S2/c1-6-11-9(13-12-6)15-14-8-4-2-7(10)3-5-8/h2-5H,1H3,(H,11,12,13)", "smiles": "Cc1nc(SSc2ccc(Cl)cc2)n[nH]1"}, {"compound_id": 3194373, "pref_name": "OCTADEC-9-EN-1-OL", "inchikey": "ALSTYHKOOCGGFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3", "smiles": "CCCCCCCCC=CCCCCCCCCO"}, {"compound_id": 3455239, "pref_name": "1-(6-CHLORO-5-N-PENTYLOXY-3-PYRIDYLMETHYL)-2-NITROIMINOIMIDAZOLIDINE ", "inchikey": "FFZKQYGSOGXMIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20ClN5O3/c1-2-3-4-7-23-12-8-11(9-17-13(12)15)10-19-6-5-16-14(19)18-20(21)22/h8-9H,2-7,10H2,1H3,(H,16,18)", "smiles": "CCCCCOc1cc(CN2CCN/C/2=N\\[N+](=O)[O-])cnc1Cl"}, {"compound_id": 3232044, "pref_name": "(2S,3S,4S,5R)-6-[2-(4-CHLOROPHENOXY)-2-METHYLPROPANOYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "LCJVUUVMVSSIGZ-ZAOAHOKWSA-N", "inchi": "InChI=1S/C16H19ClO9/c1-16(2,26-8-5-3-7(17)4-6-8)15(23)25-14-11(20)9(18)10(19)12(24-14)13(21)22/h3-6,9-12,14,18-20H,1-2H3,(H,21,22)/t9-,10-,11+,12-,14?/m0/s1", "smiles": "CC(C)(C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Oc1ccc(cc1)Cl"}, {"compound_id": 3436443, "pref_name": "N-(3-(1-METHYL-1H-PYRROL-2-YL)PROPYL)-2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE", "inchikey": "YINJPFCODKLEMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N4O2S/c1-27-12-4-6-15(27)5-3-11-24-18-13-17(20(21,22)23)25-19(26-18)14-7-9-16(10-8-14)30(2,28)29/h4,6-10,12-13H,3,5,11H2,1-2H3,(H,24,25,26)", "smiles": "Cn1cccc1CCCNc2cc(nc(n2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F"}, {"compound_id": 3247387, "pref_name": "ALPHA,ALPHA-DIBROMOTOLUENE", "inchikey": "VCJZTATVUDMNLU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6Br2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H", "smiles": "BrC(Br)C=1C=CC=CC1"}, {"compound_id": 3259213, "pref_name": "O-CRESYL GLYCIDYL ETHER", "inchikey": "KFUSXMDYOPXKKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8-4-2-3-5-10(8)12-7-9-6-11-9/h2-5,9H,6-7H2,1H3", "smiles": "Cc1ccccc1OCC1CO1"}, {"compound_id": 3235711, "pref_name": "PHENOL, 2-[[(2-HYDROXYPHENYL)IMINO]METHYL]-", "inchikey": "CHBGIQHEGBKNGA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11NO2/c15-12-7-3-1-5-10(12)9-14-11-6-2-4-8-13(11)16/h1-9,15-16H", "smiles": "OC=1C=CC=CC1N=CC=2C=CC=CC2O"}, {"compound_id": 3216966, "pref_name": "4H-PYRAN-4-ONE", "inchikey": "CVQUWLDCFXOXEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H", "smiles": "O=c1ccocc1"}, {"compound_id": 3216440, "pref_name": "3,3-DIMETHYLFURAN-2,4(3H,5H)-DIONE", "inchikey": "IIGNDGQXVATIQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O3/c1-6(2)4(7)3-9-5(6)8/h3H2,1-2H3", "smiles": "CC1(C)C(=O)COC1=O"}, {"compound_id": 3431819, "pref_name": "3,6-DICHLORO-2-HYDROXYBENZOIC ACID ", "inchikey": "FKIKPQHMWFZFEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)", "smiles": "OC(=O)c1c(O)c(Cl)ccc1Cl"}, {"compound_id": 3430082, "pref_name": "5-(3,3-DIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL)-3-ETHYLPENTAN-2-YL ACETATE", "inchikey": "MHVKVIKMZHHLCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O2/c1-6-14(12(2)20-13(3)19)8-10-17-15-7-9-16(11-15)18(17,4)5/h12,14-17H,6-11H2,1-5H3", "smiles": "CCC(CCC1C2CCC(C2)C1(C)C)C(C)OC(=O)C"}, {"compound_id": 3457444, "pref_name": "1-(CYCLOHEXYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "PXVQXAKVVXJPSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31N9OS2/c1-35-10-12-36(13-11-35)23-15-21-20(14-22(23)32-26(38)31-19-7-3-2-4-8-19)25(30-17-29-21)39-27-34-33-24(37-27)18-6-5-9-28-16-18/h5-6,9,14-17,19H,2-4,7-8,10-13H2,1H3,(H2,31,32,38)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=S)NC6CCCCC6"}, {"compound_id": 2125084, "pref_name": "PROPYLIODONE", "inchikey": "ROSXARVHJNYYDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3", "smiles": "CCCOC(=O)Cn1cc(I)c(=O)c(I)c1"}, {"compound_id": 3444011, "pref_name": "DIISOPROPYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "SERZMIBFWOLERQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28ClN3O4/c1-8-13-23-17(18(21)24-13)16-14(19(25)27-9(2)3)11(6)22-12(7)15(16)20(26)28-10(4)5/h9-10,16,22H,8H2,1-7H3,(H,23,24)", "smiles": "CCc1nc(Cl)c([nH]1)C2C(=C(C)NC(=C2C(=O)OC(C)C)C)C(=O)OC(C)C"}, {"compound_id": 3441163, "pref_name": "7-METHOXY-2-(PYRIDIN-2-YL)CHROMAN-4-ONE", "inchikey": "GKXHARSVJHSQKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3/c1-18-10-5-6-11-13(17)9-15(19-14(11)8-10)12-4-2-3-7-16-12/h2-8,15H,9H2,1H3", "smiles": "COc1ccc2C(=O)CC(Oc2c1)c3ccccn3"}, {"compound_id": 3244243, "pref_name": "(Z)-4-(1,4,8-TRIMETHYL-3,7-NONADIENYL)PYRIDINE", "inchikey": "KULYGLRIZQIANR-NVNXTCNLSA-N", "inchi": "InChI=1/C17H25N/c1-14(2)6-5-7-15(3)8-9-16(4)17-10-12-18-13-11-17/h6,8,10-13,16H,5,7,9H2,1-4H3", "smiles": "CC(CC=C(C)/CCC=C(C)C)c1ccncc1"}, {"compound_id": 3453725, "pref_name": "S(-)-2-(4-CHLOROPHENYL)-N-(5,7-DIMETHOXY-2H-[1,2,4]THIADIAZOLO[2,3-A]PYRIMIDIN-2-YLIDENE)-3-METHYL BUTANAMIDE", "inchikey": "UQPJYSKFSBMLMM-BAOKRACBSA-N", "inchi": "InChI=1S/C18H19ClN4O3S/c1-10(2)15(11-5-7-12(19)8-6-11)16(24)21-18-22-17-20-13(25-3)9-14(26-4)23(17)27-18/h5-10,15H,1-4H3/b21-18-/t15-/m0/s1", "smiles": "COC1=NC2=N\\C(=N\\C(=O)[C@@H](C(C)C)c3ccc(Cl)cc3)\\SN2C(=C1)OC"}, {"compound_id": 3192946, "pref_name": "NITRIC ACID, 1-METHYLETHYL ESTER", "inchikey": "GAPFWGOSHOCNBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3", "smiles": "CC(C)O[N+](=O)[O-]"}, {"compound_id": 3431105, "pref_name": "DEHYDROXY TEBAQUINE", "inchikey": "GKGQDCJHDFORFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25Cl2N3/c1-3-31(4-2)17-18-13-20(19-5-7-21(27)8-6-19)15-23(14-18)30-25-11-12-29-26-16-22(28)9-10-24(25)26/h5-16H,3-4,17H2,1-2H3,(H,29,30)", "smiles": "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(c1)c4ccc(Cl)cc4"}, {"compound_id": 3243117, "pref_name": "1,3,4,6,7,8-HEXAHYDRO-1-METHYL-2H-PYRIMIDO(1,2-A)PYRIMIDINE", "inchikey": "OEBXWWBYZJNKRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N3/c1-10-5-3-7-11-6-2-4-9-8(10)11/h2-7H2,1H3", "smiles": "CN1CCCN2CCCN=C12"}, {"compound_id": 3199307, "pref_name": "3-ETHOXY-3-OXOPROPYL ACRYLATE", "inchikey": "CNNNZKXVTFMUKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O4/c1-3-7(9)12-6-5-8(10)11-4-2/h3H,1,4-6H2,2H3", "smiles": "CCOC(=O)CCOC(=O)C=C"}, {"compound_id": 3459065, "pref_name": "6-METHYL-2-(P-TOLYLTHIO)QUINOLINE-3-CARBALDEHYDE", "inchikey": "HTNVODVHAPXYFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NOS/c1-12-3-6-16(7-4-12)21-18-15(11-20)10-14-9-13(2)5-8-17(14)19-18/h3-11H,1-2H3", "smiles": "Cc1ccc(Sc2nc3ccc(C)cc3cc2C=O)cc1"}, {"compound_id": 3201972, "pref_name": "PROPYL DICHLOROACETATE", "inchikey": "AHRFMMRLDGAHBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Cl2O2/c1-2-3-9-5(8)4(6)7/h4H,2-3H2,1H3", "smiles": "CCCOC(=O)C(Cl)Cl"}, {"compound_id": 3427053, "pref_name": "N-(3,5-DICHLOROPYRIDIN-4-YL)-8-METHOXY-2-(TRIFLUOROMETHYL)QUINOLINE-5-CARBOXAMIDE ", "inchikey": "HBRLPTMZNRCNBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10Cl2F3N3O2/c1-27-12-4-2-9(8-3-5-13(17(20,21)22)24-14(8)12)16(26)25-15-10(18)6-23-7-11(15)19/h2-7H,1H3,(H,23,25,26)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3ccc(nc13)C(F)(F)F"}, {"compound_id": 3240301, "pref_name": "SODIUM P-BENZOYLTOLUENE-A-SULPHONATE", "inchikey": "NUFPFGYOLACNDJ-UHFFFAOYSA-M", "inchi": "InChI=1/C14H12O4S.Na/c15-14(12-4-2-1-3-5-12)13-8-6-11(7-9-13)10-19(16,17)18;/h1-9H,10H2,(H,16,17,18);/q;+1/p-1", "smiles": "[Na+].O=C(C=1C=CC=CC1)C2=CC=C(C=C2)CS(=O)(=O)[O-]"}, {"compound_id": 3249860, "pref_name": "3H-NAPHTHO[2,1-B]PYRAN-2-CARBOXYLIC ACID, 3-OXO-, ETHYL ESTER", "inchikey": "FYOZSKRVTISLHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-2-19-15(17)13-9-12-11-6-4-3-5-10(11)7-8-14(12)20-16(13)18/h3-9H,2H2,1H3", "smiles": "CCOC(=O)c1cc2c(oc1=O)ccc1c2cccc1"}, {"compound_id": 3455719, "pref_name": "N-(4-CHLORO-2-METHYL-6-(2-METHYL-1-(S-METHYLSULFONIMIDOYL)PROPAN-2-YLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "PJRXEFAOTDSAFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23Cl2F3N6O3S/c1-12-8-13(24)9-14(20(35)32-22(2,3)11-38(4,29)37)18(12)31-21(36)16-10-17(23(26,27)28)33-34(16)19-15(25)6-5-7-30-19/h5-10,29H,11H2,1-4H3,(H,31,36)(H,32,35)", "smiles": "Cc1cc(Cl)cc(C(=O)NC(C)(C)CS(=N)(=O)C)c1NC(=O)c2cc(nn2c3ncccc3Cl)C(F)(F)F"}, {"compound_id": 3232616, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 4-HYDROXY-", "inchikey": "VXIXUWQIVKSKSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H", "smiles": "C1=CC=C2C(=C1)C(=CC(=O)O2)O"}, {"compound_id": 3207362, "pref_name": "2-[2-(TETRADECYLOXY)ETHOXY]ETHYL HYDROGEN SULFATE", "inchikey": "FQAOYYODGBRGRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-15-16-23-17-18-24-25(19,20)21/h2-18H2,1H3,(H,19,20,21)", "smiles": "OS(OCCOCCOCCCCCCCCCCCCCC)(=O)=O"}, {"compound_id": 2319465, "pref_name": "PIVAMPICILLIN", "inchikey": "ZEMIJUDPLILVNQ-ZXFNITATSA-N", "inchi": "InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1", "smiles": "CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C"}, {"compound_id": 3253077, "pref_name": "THIOPHEN-2-ACETAMIDE", "inchikey": "UUPZTFTUZUQRQT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7NOS/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H2,7,8)", "smiles": "O=C(N)CC=1SC=CC1"}, {"compound_id": 2133093, "pref_name": "SULFADIAZINE, SILVER", "inchikey": "UEJSSZHHYBHCEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N4O2S.Ag/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1", "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+]"}, {"compound_id": 3204177, "pref_name": "2-CHLORO-4,6-DIBROMOANILINE", "inchikey": "MFROLNRQDCAZCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br2ClN/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2", "smiles": "Nc1c(Cl)cc(Br)cc1Br"}, {"compound_id": 3234099, "pref_name": "FURFURYL BUT-2(E)-ENOATE", "inchikey": "RNOSZJQXPVHHLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h2-6H,7H2,1H3", "smiles": "CC=CC(=O)OCC1=CC=CO1"}, {"compound_id": 3208345, "pref_name": "N-FORMYL-175-J", "inchikey": "NUNFMFMMIMHKLI-HKTGMVFPSA-N", "inchi": "InChI=1S/C41H65NO11/c1-8-26-11-10-12-34(53-36-16-15-33(42-21-43)23(4)49-36)22(3)37(45)32-19-30-28(31(32)20-35(44)51-26)14-13-25-17-27(18-29(25)30)52-41-40(47-7)39(48-9-2)38(46-6)24(5)50-41/h19,21-31,33-34,36,38-41H,8-18,20H2,1-7H3,(H,42,43)/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34?,36+,38+,39-,40-,41?/m1/s1", "smiles": "O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC2CCC[C@H](CC)OC(=O)C[C@@H]3C(=C[C@@H]4[C@H]3CC[C@@H]5C[C@H](C[C@H]54)OC6O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]6OC)C(=O)[C@@H]2C"}, {"compound_id": 3193662, "pref_name": "BPS-MPE4", "inchikey": "OAHRHEHKTRXORG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O4S/c20-16-6-10-18(11-7-16)24(21,22)19-12-8-17(9-13-19)23-14-15-4-2-1-3-5-15/h1-13,20H,14H2", "smiles": "Oc1ccc(cc1)S(=O)(=O)c1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3217215, "pref_name": "1,4-DIMETHYL-1H-PYRROLE-2-ACETIC ACID", "inchikey": "JYLBSWKLEBNIFH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO2/c1-6-3-7(4-8(10)11)9(2)5-6/h3,5H,4H2,1-2H3,(H,10,11)", "smiles": "O=C(O)CC1=CC(=CN1C)C"}, {"compound_id": 3215064, "pref_name": "QUINACILLIN", "inchikey": "GPMSLJIYNWBYEL-TYNCELHUSA-N", "inchi": "InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)c3c(nc4ccccc4n3)C(=O)O)C(=O)O)C"}, {"compound_id": 3233998, "pref_name": "ALPHA-OXOTHIOPHEN-2-ACETONITRILE", "inchikey": "IAKIUSDGUNAGEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3NOS/c7-4-5(8)6-2-1-3-9-6/h1-3H", "smiles": "O=C(C#N)c1cccs1"}, {"compound_id": 3229570, "pref_name": "3-MORPHOLINONE", "inchikey": "VSEAAEQOQBMPQF-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C44H56O7/c1-3-5-7-9-11-13-15-17-19-25-41(45)48-33-27-29-37-39(31-33)50-40-32-34(49-42(46)26-20-18-16-14-12-10-8-6-4-2)28-30-38(40)44(37)36-24-22-21-23-35(36)43(47)51-44/h21-24,27-32H,3-20,25-26H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)Oc1ccc2c(Oc3cc(OC(=O)CCCCCCCCCCC)ccc3C22OC(=O)c3ccccc23)c1"}, {"compound_id": 3459684, "pref_name": "1,4-BIS(10H-BENZO[B]PYRIDO[2,3-E][1,4]THIAZIN-10-YL)BUT-2E-ENE", "inchikey": "XJYJBUTXQSRHAZ-AATRIKPKSA-N", "inchi": "InChI=1S/C26H20N4S2/c1-3-11-21-19(9-1)29(25-23(31-21)13-7-15-27-25)17-5-6-18-30-20-10-2-4-12-22(20)32-24-14-8-16-28-26(24)30/h1-16H,17-18H2/b6-5+", "smiles": "C(\\C=C\\CN1c2ccccc2Sc3cccnc13)N4c5ccccc5Sc6cccnc46"}, {"compound_id": 3261047, "pref_name": "3-HEXADECYL-4-PENTADECYLIDENEOXETAN-2-ONE", "inchikey": "XPBFTRCBWYTEOD-UHFFFAOYSA-N", "inchi": "InChI=1/C34H64O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-33(36-34(32)35)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3", "smiles": "O=C1OC(=CCCCCCCCCCCCCCC)C1CCCCCCCCCCCCCCCC"}, {"compound_id": 2124016, "pref_name": "FLUOCINONIDE", "inchikey": "WJOHZNCJWYWUJD-IUGZLZTKSA-N", "inchi": "InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C"}, {"compound_id": 3435539, "pref_name": "CIS-CYANO(3-PHENOXYPHENYL)METHYL 2-(3-(2-CHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)ACETATE", "inchikey": "SFYMKJZMEHMOJI-HZNVLCCKSA-N", "inchi": "InChI=1S/C23H22ClNO3/c1-23(2)19(11-12-24)20(23)14-22(26)28-21(15-25)16-7-6-10-18(13-16)27-17-8-4-3-5-9-17/h3-13,19-21H,14H2,1-2H3/b12-11+/t19-,20+,21?/m1/s1", "smiles": "CC1(C)[C@@H](CC(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)[C@H]1\\C=C\\Cl"}, {"compound_id": 3207454, "pref_name": "ETHYL L-TRYPTOPHANATE MONOHYDROCHLORIDE", "inchikey": 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"inchikey": "UGHACTSHTBCZGG-PHDIDXHHSA-N", "inchi": "InChI=1S/C9H14N2O4S2/c1-5(16)8(13)10-2-7(12)11-4-17-3-6(11)9(14)15/h5-6,16H,2-4H2,1H3,(H,10,13)(H,14,15)/t5-,6-/m1/s1", "smiles": "C[C@@H](S)C(=O)NCC(=O)N1CSC[C@@H]1C(O)=O"}, {"compound_id": 3205643, "pref_name": "C12 ALCOHOL, PREDOMINATELY LINEAR 25 EO", "inchikey": "NFXSZRGCNGDMHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C62H126O26/c1-2-3-4-5-6-7-8-9-10-11-13-64-15-17-66-19-21-68-23-25-70-27-29-72-31-33-74-35-37-76-39-41-78-43-45-80-47-49-82-51-53-84-55-57-86-59-61-88-62-60-87-58-56-85-54-52-83-50-48-81-46-44-79-42-40-77-38-36-75-34-32-73-30-28-71-26-24-69-22-20-67-18-16-65-14-12-63/h63H,2-62H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3448157, "pref_name": "2,2-DIBENZOYL-5-(DIMETHYLAMINOMETHYL)-1,3-DITHIANE", "inchikey": "TVHOLHORAUEEAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO2S2/c1-22(2)13-16-14-25-21(26-15-16,19(23)17-9-5-3-6-10-17)20(24)18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3", "smiles": "CN(C)CC1CSC(SC1)(C(=O)c2ccccc2)C(=O)c3ccccc3"}, {"compound_id": 3253139, "pref_name": "N-BENZYLIDENE-O-TOLUIDINE", "inchikey": "PUUAIRXOPHLROM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13N/c1-12-7-5-6-10-14(12)15-11-13-8-3-2-4-9-13/h2-11H,1H3", "smiles": "N(=CC=1C=CC=CC1)C=2C=CC=CC2C"}, {"compound_id": 3204148, "pref_name": "THYMIDINE 5'-(TRISODIUM HYDROGEN TRIPHOSPHATE)", "inchikey": "KNVJTOALWGZWAI-UHFFFAOYSA-K", "inchi": "InChI=1/C10H17N2O14P3.3Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18;;;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18);;;/q;3*+1/p-3/rC10H14N2Na3O14P3/c1-5-3-12(10(18)11-9(5)17)8-2-6(16)7(24-8)4-23-31(21,26-14)29-32(22,27-15)28-30(19,20)25-13/h3,6-8,16H,2,4H2,1H3,(H,19,20)(H,11,17,18)", "smiles": "CC1=CN(C2CC(O)C(COP(=O)(O[Na])OP(=O)(O[Na])OP(=O)(O)O[Na])O2)C(=O)NC1=O"}, {"compound_id": 3205062, "pref_name": "4-BROMOPHENOL", "inchikey": "GZFGOTFRPZRKDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H", "smiles": "Oc1ccc(Br)cc1"}, {"compound_id": 3456617, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(BIPHENYL-4-YL)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "NJILAMRXIRXEBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24N2OS/c1-18-17-29(27(2,3)26-28-22-11-7-8-12-23(22)31-26)25(30)24(18)21-15-13-20(14-16-21)19-9-5-4-6-10-19/h4-16H,17H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3452096, "pref_name": "3-PHENYL-1-(METHYLSULFONYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4-AMINE", "inchikey": "GPLADIFFNSYPIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5O2S/c1-20(18,19)17-12-9(11(13)14-7-15-12)10(16-17)8-5-3-2-4-6-8/h2-7H,1H3,(H2,13,14,15)", "smiles": "CS(=O)(=O)n1nc(c2ccccc2)c3c(N)ncnc13"}, {"compound_id": 3260533, "pref_name": "TYLOSIN B (DESMYCOSIN)", "inchikey": "QRPHLEPFYLNRDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H65NO14/c1-11-29-26(19-50-39-37(49-10)36(48-9)33(46)24(6)52-39)16-20(2)12-13-27(42)21(3)17-25(14-15-41)35(22(4)28(43)18-30(44)53-29)54-38-34(47)31(40(7)8)32(45)23(5)51-38/h12-13,15-16,21-26,28-29,31-39,43,45-47H,11,14,17-19H2,1-10H3", "smiles": "CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC"}, {"compound_id": 3232114, "pref_name": "CLAZOLAM", "inchikey": "YAQKGZXXQNKEET-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3", "smiles": "CN1C(=O)CN2CCc3ccccc3C2c4cc(Cl)ccc14"}, {"compound_id": 3205564, "pref_name": "DIAMMONIUM 2-(DIMETHYLAMINO)-4-NITROPHENYL PHOSPHATE", "inchikey": "MNGGNMBYEOZJMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N2O6P/c1-9(2)7-5-6(10(11)12)3-4-8(7)16-17(13,14)15/h3-5H,1-2H3,(H2,13,14,15)", "smiles": "[NH4+].[NH4+].CN(C)c1c(OP(=O)([O-])[O-])ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3206217, "pref_name": "8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL [1A,3A(E),5A]-2-METHYL-2-BUTENOATE HYDROBROMIDE", "inchikey": "UVHGSMZRSVGWDJ-RUDMXATFSA-N", "inchi": "InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+", "smiles": "[H+].[Br-].CC=C(/C)C(=O)OC1CC2CCC(C1)N2C;CC=C(/C)C(=O)OC1CC2CCC(C1)N2C"}, {"compound_id": 3246532, "pref_name": "4-HYDROXY-3-NITROACETOPHENONE", "inchikey": "MMNKVWGVSHRIJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3", "smiles": "CC(=O)c1cc(c(O)cc1)[N+](=O)[O-]"}, {"compound_id": 3238093, "pref_name": "SUNCILLIN", "inchikey": "OIECDSKSPRTZHG-HQEXMQBPSA-N", "inchi": "InChI=1S/C16H19N3O7S2/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26)/t9?,10-,11-,14-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(N[S](O)(=O)=O)c3ccccc3)C(=O)N2[C@@H]1C(O)=O"}, {"compound_id": 3196642, "pref_name": "ETHYL 3-(2-CHLOROPHENYL)-5-METHYLISOXAZOLE-4-CARBOXYLATE", "inchikey": "QFOIBTBRETTXIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClNO3/c1-3-17-13(16)11-8(2)18-15-12(11)9-6-4-5-7-10(9)14/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)onc1c1c(Cl)cccc1"}, {"compound_id": 3259827, "pref_name": "2-MERCAPTOETHYL 2-ETHYLHEXANOATE", "inchikey": "GLZUYMAJJWRTGR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2S/c1-3-5-6-9(4-2)10(11)12-7-8-13/h9,13H,3-8H2,1-2H3", "smiles": "O=C(OCCS)C(CC)CCCC"}, {"compound_id": 3246707, "pref_name": "4-HYDROXY-3-NITROBENZOYL CHLORIDE", "inchikey": "OIBCDLJVMQNOTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO4/c8-7(11)4-1-2-6(10)5(3-4)9(12)13/h1-3,10H", "smiles": "Oc1c(cc(cc1)C(=O)Cl)[N+](=O)[O-]"}, {"compound_id": 3232750, "pref_name": "DL-3-AMINOISOBUTYRIC ACID", "inchikey": "QCHPKSFMDHPSNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)", "smiles": "CC(CN)C(=O)O"}, {"compound_id": 3446368, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(2''-ETHOXY)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "XTIDSQHPZXFIHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24N2O/c1-2-32-26-20-12-11-19-25(26)31-28(22-15-7-4-8-16-22)29(31)23-17-9-10-18-24(23)30-27(29)21-13-5-3-6-14-21/h3-20,28H,2H2,1H3", "smiles": "CCOc1ccccc1N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3236262, "pref_name": "C13-ALKYL 3 ETHYL SULFATE", "inchikey": "GLTCJAJTWUOWFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H40O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-14-15-24-16-17-25-18-19-26-27(20,21)22/h2-19H2,1H3,(H,20,21,22)", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)O"}, {"compound_id": 3257935, "pref_name": "METHYL METHYLCARBAMATE", "inchikey": "NYXHSRNBKJIQQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-4-3(5)6-2/h1-2H3,(H,4,5)", "smiles": "CNC(=O)OC"}, {"compound_id": 3233936, "pref_name": "(2S,5R)-N-[4-(2-AMINO-2-OXOETHYL)PHENYL]-5-METHYL-2-(PROPAN-2-YL)CYCLOHEXANECARBOXAMIDE", "inchikey": "RLYVZCMMEXADQB-WBTZKQGOSA-N", "inchi": "InChI=1S/C19H28N2O2/c1-12(2)16-9-4-13(3)10-17(16)19(23)21-15-7-5-14(6-8-15)11-18(20)22/h5-8,12-13,16-17H,4,9-11H2,1-3H3,(H2,20,22)(H,21,23)/t13-,16+,17?/m1/s1", "smiles": "CC(C)[C@@H]2CC[C@@H](C)CC2C(=O)Nc1ccc(CC(N)=O)cc1"}, {"compound_id": 2132174, "pref_name": "THIAZOLIDINEDIONE", "inchikey": "ZOBPZXTWZATXDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)", "smiles": "O=C1CSC(=O)N1"}, {"compound_id": 3226689, "pref_name": "ETHANONE, 1-(2,3,4-TRIHYDROXYPHENYL)-", "inchikey": "XIROXSOOOAZHLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3", "smiles": "CC(=O)c1c(O)c(O)c(O)cc1"}, {"compound_id": 3226649, "pref_name": "IODOPHENOL BLUE", "inchikey": "RXNYILISXGUYFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H10I4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H", "smiles": "Oc1c(I)cc(cc1I)C1(OS(=O)(=O)c2c1cccc2)c1cc(I)c(O)c(I)c1"}, {"compound_id": 3253783, "pref_name": "ETHYL 5-CHLORO-1H-INDAZOLE-3-ACETATE", "inchikey": "GLPZEHFBLBYFHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN2O2/c1-2-16-11(15)7-14-10-4-3-9(12)5-8(10)6-13-14/h3-6H,2,7H2,1H3", "smiles": "CCOC(=O)Cn1ncc2c1ccc(Cl)c2"}, {"compound_id": 2320750, "pref_name": "ROSOXACIN", "inchikey": "XBPZXDSZHPDXQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)", "smiles": "CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21"}, {"compound_id": 3445671, "pref_name": "3-(2,3-DIMETHOXYPHENYL)-2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)PROPANOIC ACID", "inchikey": "FPCXXTKEFJECEL-MIPWWTKHSA-N", "inchi": "InChI=1S/C42H63NO6/c1-37(2)19-21-42(25-34(45)43-29(36(46)47)23-26-11-10-12-30(48-8)35(26)49-9)22-20-40(6)27(28(42)24-37)13-14-32-39(5)17-16-33(44)38(3,4)31(39)15-18-41(32,40)7/h10-13,28-29,31-33,44H,14-25H2,1-9H3,(H,43,45)(H,46,47)/t28-,29?,31-,32+,33-,39-,40+,41+,42+/m0/s1", "smiles": "COc1cccc(CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C4=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3)C(=O)O)c1OC"}, {"compound_id": 3255618, "pref_name": "2-(2-FLUOROPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "LYXDSVMNYMSWLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9FN2O/c15-12-9-5-4-8-11(12)14-17-16-13(18-14)10-6-2-1-3-7-10/h1-9H", "smiles": "FC=1C=CC=CC1C2=NN=C(O2)C=3C=CC=CC3"}, {"compound_id": 3240409, "pref_name": "1-(P-CHLOROPHENYL)-2-METHYLPIPERAZINE", "inchikey": "YOOLKLKIUUTLFC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15ClN2/c1-9-8-13-6-7-14(9)11-4-2-10(12)3-5-11/h2-5,9,13H,6-8H2,1H3", "smiles": "ClC1=CC=C(C=C1)N2CCNCC2C"}, {"compound_id": 3201896, "pref_name": "2-CHLORO-4-METHYLPYRIDINE", "inchikey": "MZVSTDHRRYQFGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClN/c1-5-2-3-8-6(7)4-5/h2-4H,1H3", "smiles": "Cc1cc(Cl)ncc1"}, {"compound_id": 3438994, "pref_name": "4-(4-(4-AMINOPHENYL)-6-(4-METHOXYPHENYL)-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)BUTANENITRILE", "inchikey": "GASKXQXSVIXQRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4OS/c1-26-18-10-6-16(7-11-18)20-14-19(15-4-8-17(23)9-5-15)24-21(25-20)27-13-3-2-12-22/h4-11,14,20H,2-3,13,23H2,1H3,(H,24,25)", "smiles": "COc1ccc(cc1)C2NC(=NC(=C2)c3ccc(N)cc3)SCCCC#N"}, {"compound_id": 3439638, "pref_name": "6-[2-(4-CHLOROPHENYL)-4-OXO-THIAZOLIDINE-3-YL]-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZINE-7-CARBONITRILE", "inchikey": "COVUYRMVPLUJOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClN4O3S/c22-15-5-3-14(4-6-15)20-26(18(27)13-30-20)19-16(12-23)17-2-1-7-25(17)21(19,28)24-8-10-29-11-9-24/h3-6,19-20,28H,1-2,7-11,13H2", "smiles": "OC1(C(N2C(SCC2=O)c3ccc(Cl)cc3)C(=C4CCCN14)C#N)N5CCOCC5"}, {"compound_id": 3238836, "pref_name": "HEX-4-YN-1-OL", "inchikey": "VNUUMNNQQSAYCU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O/c1-2-3-4-5-6-7/h7H,4-6H2,1H3", "smiles": "OCCCC#CC"}, {"compound_id": 3236856, "pref_name": "ANTHRANILIC ACID, 4-CHLORO-N-(P-METHOXYPHENYL)-", "inchikey": "KAERBVZTGPZZHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO3/c1-19-11-5-3-10(4-6-11)16-13-8-9(15)2-7-12(13)14(17)18/h2-8,16H,1H3,(H,17,18)", "smiles": "COc1ccc(Nc2c(ccc(Cl)c2)C(=O)O)cc1"}, {"compound_id": 3197681, "pref_name": "TRANS-4-ETHYL-4'-(4-PROPYLCYCLOHEXYL)-1,1'-BIPHENYL", "inchikey": "DOALOUQODWWGEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H30/c1-3-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(4-2)7-11-20/h6-7,10-11,14-17,19,21H,3-5,8-9,12-13H2,1-2H3", "smiles": "C=1C=C(C=CC1C=2C=CC(=CC2)C3CCC(CCC)CC3)CC"}, {"compound_id": 3452976, "pref_name": "2-[5-(2-OXO-2H-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-N-P-TOLYL-ACETAMIDE", "inchikey": "LWAXVVPOJCYCMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O4S/c1-12-6-8-14(9-7-12)21-17(24)11-28-20-23-22-18(27-20)15-10-13-4-2-3-5-16(13)26-19(15)25/h2-10H,11H2,1H3,(H,21,24)", "smiles": "Cc1ccc(NC(=O)CSc2oc(nn2)C3=Cc4ccccc4OC3=O)cc1"}, {"compound_id": 3435548, "pref_name": "ARAHYPIN-1", "inchikey": "KUSQBRNAJLPISW-RUFFMTGISA-N", "inchi": "InChI=1S/C19H20O2/c1-14(2)8-11-17-18(20)12-16(13-19(17)21)10-9-15-6-4-3-5-7-15/h3-14,20-21H,1-2H3/b10-9+,11-8+", "smiles": "CC(C)\\C=C\\c1c(O)cc(\\C=C\\c2ccccc2)cc1O"}, {"compound_id": 3261109, "pref_name": "METHYL 5-DEOXY-2,3-O-ISOPROPYLIDENE-BETA-D-RIBOFURANOSIDE", "inchikey": "RNHBZJGMAYMLBE-WCTZXXKLSA-N", "inchi": "InChI=1S/C9H16O4/c1-5-6-7(8(10-4)11-5)13-9(2,3)12-6/h5-8H,1-4H3/t5-,6-,7-,8-/m1/s1", "smiles": "CO[C@@H]1O[C@H](C)[C@H]2OC(C)(C)O[C@@H]12"}, {"compound_id": 3455635, "pref_name": "5-(2,6-DIFLUOROPHENYL)-2-(4-(TRIFLUOROMETHYL)PHENYL)-1,2,4-OXADIAZOL-3(2H)-ONE", "inchikey": "RAROJGFNSNVKRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7F5N2O2/c16-10-2-1-3-11(17)12(10)13-21-14(23)22(24-13)9-6-4-8(5-7-9)15(18,19)20/h1-7H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(O2)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3252662, "pref_name": "HYDROQUINONE DIMETHYL ETHER", "inchikey": "OHBQPCCCRFSCAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3", "smiles": "COc1ccc(OC)cc1"}, {"compound_id": 3453967, "pref_name": "N-(1-(3,5-DIMETHYLBENZOYL)CYCLOHEXYL)-5-METHYLCHROMAN-6-CARBOXAMIDE", "inchikey": "WWFFMUFUVAQRMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31NO3/c1-17-14-18(2)16-20(15-17)24(28)26(11-5-4-6-12-26)27-25(29)22-9-10-23-21(19(22)3)8-7-13-30-23/h9-10,14-16H,4-8,11-13H2,1-3H3,(H,27,29)", "smiles": "Cc1cc(C)cc(c1)C(=O)C2(CCCCC2)NC(=O)c3ccc4OCCCc4c3C"}, {"compound_id": 3255639, "pref_name": "DIBUTYL 3,3'-THIODIPROPIONATE", "inchikey": "HPVVIIKTKWMIGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4S/c1-3-5-9-17-13(15)7-11-19-12-8-14(16)18-10-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCOC(=O)CCSCCC(=O)OCCCC"}, {"compound_id": 3253188, "pref_name": "5-AMINO-2-(P-METHOXYANILINO)BENZENESULPHONIC ACID", "inchikey": "YWELRXOUPXKKMC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14N2O4S/c1-19-11-5-3-10(4-6-11)15-12-7-2-9(14)8-13(12)20(16,17)18/h2-8,15H,14H2,1H3,(H,16,17,18)", "smiles": "O=S(=O)(O)C1=CC(N)=CC=C1NC2=CC=C(OC)C=C2"}, {"compound_id": 3260391, "pref_name": "8-EPILOGANIN", "inchikey": "AMBQHHVBBHTQBF-OZIIXKNCSA-N", "smiles": "C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O"}, {"compound_id": 3217431, "pref_name": "2-METHOXY-6-(5,5,6-TRIMETHYL-2-NORBORNYL)PHENOL", "inchikey": "SLHRWDADMOLIBN-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24O2/c1-10-13-8-11(17(10,2)3)9-14(13)12-6-5-7-15(19-4)16(12)18/h5-7,10-11,13-14,18H,8-9H2,1-4H3", "smiles": "OC=1C(OC)=CC=CC1C2CC3CC2C(C)C3(C)C"}, {"compound_id": 3195413, "pref_name": "TP_1980", "inchikey": "BPDJDRBYLMQFKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8Br4O5/c1-3(16)2-20-11(19)5-4(10(17)18)6(12)8(14)9(15)7(5)13/h3,16H,2H2,1H3,(H,17,18)", "smiles": "CC(O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(O)=O"}, {"compound_id": 3193668, "pref_name": "TRIETHYLAMMONIUM 5-(3-ETHYLBENZOTHIAZOL-2(3H)-YLIDENE)-2-THIOXOTHIAZOLIDINE-3-ACETATE", "inchikey": "BKUNFOIECQMVFV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N2O2S3.C6H15N/c1-2-16-9-5-3-4-6-10(9)20-13(16)11-7-15(8-12(17)18)14(19)21-11;1-4-7(5-2)6-3/h3-6H,2,7-8H2,1H3,(H,17,18);4-6H2,1-3H3", "smiles": "O=C([O-])CN1C(=S)SC(=C2SC=3C=CC=CC3N2CC)C1.CC[NH+](CC)CC"}, {"compound_id": 3443566, "pref_name": "TRANS-4-7-METHOXY-2,2-DIMETHYL-3-PHENYLCHROMAN-4-YL)PHENOL ", "inchikey": "PHKFTVVFCJTISE-PKTZIBPZSA-N", "inchi": "InChI=1S/C24H24O3/c1-24(2)23(17-7-5-4-6-8-17)22(16-9-11-18(25)12-10-16)20-14-13-19(26-3)15-21(20)27-24/h4-15,22-23,25H,1-3H3/t22-,23+/m1/s1", "smiles": "COc1ccc2[C@H]([C@H](c3ccccc3)C(C)(C)Oc2c1)c4ccc(O)cc4"}, {"compound_id": 3206406, "pref_name": "OROXYLIN A", "inchikey": "LKOJGSWUMISDOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3", "smiles": "COc1c(cc2c(c(=O)cc(c3ccccc3)o2)c1O)O"}, {"compound_id": 3434776, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL 3-FLUOROBENZOATE", "inchikey": "KOBVUKGDMNHYAQ-GHTZIAJQSA-N", "inchi": "InChI=1S/C21H19FO5/c1-21-8-3-5-14(12-26-19(23)13-4-2-6-16(22)10-13)17(21)20(24)27-18(21)15-7-9-25-11-15/h2,4,6-7,9-11,18H,3,5,8,12H2,1H3/t18-,21+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)COC(=O)c4cccc(F)c4"}, {"compound_id": 3211184, "pref_name": "GLOBULARICISIN", "inchikey": "SCIGYBYAZUFDLA-KRQBOUTOSA-N", "smiles": "C1=CC=C(C=C1)/C=CC(=O)OC[C@@]23[C@@H]4[C@@H](C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H]([C@@H]2O3)O"}, {"compound_id": 3243886, "pref_name": "4-NITROPHENYL PALMITATE", "inchikey": "LVZSQWIWCANHPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3458404, "pref_name": "4-BENZYL-6-(1-FLUORO-2-PHENYLETHYL)-5-HYDROXY-1,3-BIS(3-HYDROXYBENZYL)TETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "BEOBTSDHZXSZDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H33FN2O4/c34-29(19-23-9-3-1-4-10-23)31-32(39)30(20-24-11-5-2-6-12-24)35(21-25-13-7-15-27(37)17-25)33(40)36(31)22-26-14-8-16-28(38)18-26/h1-18,29-32,37-39H,19-22H2", "smiles": "OC1C(Cc2ccccc2)N(Cc3cccc(O)c3)C(=O)N(Cc4cccc(O)c4)C1C(F)Cc5ccccc5"}, {"compound_id": 3223572, "pref_name": "7-(ETHYLAMINO)-4-(TRIFLUOROMETHYL)-2-BENZOPYRONE", "inchikey": "GZTMNDOZYLMFQE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10F3NO2/c1-2-16-7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6,16H,2H2,1H3", "smiles": "O=C1OC=2C=C(C=CC2C(=C1)C(F)(F)F)NCC"}, {"compound_id": 3235667, "pref_name": "A-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]CYCLOHEXA-1,4-DIENE-1-ACETIC ACID", "inchikey": "VAJQVCXAZPZIGP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-5,8,10H,6-7H2,1-3H3,(H,14,17)(H,15,16)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)C1=CCC=CC1"}, {"compound_id": 2125360, "pref_name": "TAPENTADOL HYDROCHLORIDE", "inchikey": "ZELFLGGRLLOERW-YECZQDJWSA-N", "inchi": "InChI=1S/C14H23NO.ClH/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;/h6-9,11,14,16H,5,10H2,1-4H3;1H/t11-,14+;/m0./s1", "smiles": "CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.Cl"}, {"compound_id": 3445683, "pref_name": "DIDEHYDRO ISOSTRYCHNOBILINE", "inchikey": "GGSYKGUIQXQSOF-OIYPNHHMSA-N", "inchi": "InChI=1S/C40H50N4O2/c1-4-24-20-41-16-14-39-30-11-7-9-13-32(30)44-36(39)28(26(24)18-33(39)41)22-46-38(44)35-27-19-34-40(15-17-42(34)21-25(27)5-2)29-10-6-8-12-31(29)43(23(3)45)37(35)40/h6-13,24-28,33-38H,4-5,14-22H2,1-3H3/t24-,25-,26+,27+,28-,33+,34+,35-,36+,37+,38-,39-,40-/m1/s1", "smiles": "CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5CO[C@H]([C@@H]6[C@H]7C[C@@H]8N(CC[C@]89[C@H]6N(C(=O)C)c%10ccccc9%10)C[C@H]7CC)N([C@H]35)c%11ccccc4%11"}, {"compound_id": 3217879, "pref_name": "PROPANEDIOIC ACID, (2-METHYLPROPYL)-, DIETHYL ESTER", "inchikey": "OFRFGNSZCYDFOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-5-14-10(12)9(7-8(3)4)11(13)15-6-2/h8-9H,5-7H2,1-4H3", "smiles": "CCOC(=O)C(CC(C)C)C(=O)OCC"}, {"compound_id": 3446401, "pref_name": "ETHYL 2-(5-((1H-INDOL-2-YL)METHYLENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "YAIPBUYCBLMOJV-JYRVWZFOSA-N", "inchi": "InChI=1S/C16H14N2O4S/c1-2-22-14(19)9-18-15(20)13(23-16(18)21)8-11-7-10-5-3-4-6-12(10)17-11/h3-8,17H,2,9H2,1H3/b13-8-", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C/c2cc3ccccc3[nH]2)\\C1=O"}, {"compound_id": 3258376, "pref_name": "(R)-MIANSERIN, 8-HYDROXY-N-DESMETHYL", "inchikey": "KDLZTAPNHXUVCE-KRWDZBQOSA-N", "inchi": "InChI=1S/C17H18N2O/c20-14-6-5-13-9-12-3-1-2-4-15(12)17-11-18-7-8-19(17)16(13)10-14/h1-6,10,17-18,20H,7-9,11H2/t17-/m0/s1", "smiles": "c1ccc2c(c1)Cc1ccc(cc1N1CCNC[C@@H]21)O"}, {"compound_id": 3207598, "pref_name": "4-METHYL-1,3-DIOXOLANE", "inchikey": "SBUOHGKIOVRDKY-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8O2/c1-4-2-5-3-6-4/h4H,2-3H2,1H3", "smiles": "O1COC(C)C1"}, {"compound_id": 3433801, "pref_name": "8-(3-CHLOROPHENYL)-3-(METHYLTHIO)-1-PHENYL-1H-PYRAZOLO[3,4-D][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-4(8H)-ONE", "inchikey": "NDZQFJNCHZHPTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN6OS/c1-28-17-15-16(25(23-17)13-7-3-2-4-8-13)22-19-24(11-21-26(19)18(15)27)14-9-5-6-12(20)10-14/h2-11H,1H3", "smiles": "CSc1nn(c2ccccc2)c3N=C4N(C=NN4C(=O)c13)c5cccc(Cl)c5"}, {"compound_id": 3219041, "pref_name": "CAROCAINIDE", "inchikey": "BWMMRMDCODVQBX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H25N3O5/c1-19-18(22)20-13-14(23-2)12-6-10-25-15(12)17(24-3)16(13)26-11-9-21-7-4-5-8-21/h6,10H,4-5,7-9,11H2,1-3H3,(H2,19,20,22)", "smiles": "O=C(NC=1C(OC)=C2C=COC2=C(OC)C1OCCN3CCCC3)NC"}, {"compound_id": 3225476, "pref_name": "ACENAPHTHENE-5,6-DICARBOXIC ACID", "inchikey": "MCTYNCQPNKIMCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O4/c15-13(16)9-5-3-7-1-2-8-4-6-10(14(17)18)12(9)11(7)8/h3-6H,1-2H2,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1ccc2CCc3ccc(C(=O)O)c1c23"}, {"compound_id": 3255893, "pref_name": "THIENO[3,4-D]PYRIMIDINE, 4-CHLORO-5,7-DIHYDRO-2-METHYL-", "inchikey": "RYAXUNIIQRQNMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2S/c1-4-9-6-3-11-2-5(6)7(8)10-4/h2-3H2,1H3", "smiles": "Cc1nc2c(CSC2)c(Cl)n1"}, {"compound_id": 3452514, "pref_name": "4-CHLORO-3-(2-(4-METHOXY-1H-BENZO[D]IMIDAZOL-2-YLTHIO)ACETAMIDO)BENZOIC ACID", "inchikey": "XFOIGXZYRFXMSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O4S/c1-25-13-4-2-3-11-15(13)21-17(20-11)26-8-14(22)19-12-7-9(16(23)24)5-6-10(12)18/h2-7H,8H2,1H3,(H,19,22)(H,20,21)(H,23,24)", "smiles": "COc1cccc2[nH]c(SCC(=O)Nc3cc(ccc3Cl)C(=O)O)nc12"}, {"compound_id": 3429953, "pref_name": "RHAMNOCITRIN", "inchikey": "MQSZRBPYXNEFHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3", "smiles": "COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)cc3)O"}, {"compound_id": 3196620, "pref_name": "3-PHENYLBUT-3-ENYL ACETATE", "inchikey": "RIKRCGVPSVKZJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-10(8-9-14-11(2)13)12-6-4-3-5-7-12/h3-7H,1,8-9H2,2H3", "smiles": "CC(=O)OCCC(=C)c1ccccc1"}, {"compound_id": 3219221, "pref_name": "3,3-DICHLORO-5-ETHYLDIHYDROFURAN-2(3H)-ONE", "inchikey": "YBZVLIZQBUCDQU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8Cl2O2/c1-2-4-3-6(7,8)5(9)10-4/h4H,2-3H2,1H3", "smiles": "O=C1OC(CC)CC1(Cl)Cl"}, {"compound_id": 2321018, "pref_name": "SPARTEINE SULFATE", "inchikey": "WNSDDGBLIALDPB-HTZKOJAYSA-N", "inchi": "InChI=1S/C15H26N2.H2O4S.5H2O/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-5(2,3)4;;;;;/h12-15H,1-11H2;(H2,1,2,3,4);5*1H2/t12-,13-,14-,15+;;;;;;/m1....../s1", "smiles": "C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1.O.O.O.O.O.O=S(=O)(O)O"}, {"compound_id": 3232725, "pref_name": "2,5-DIPHENYLFURAN", "inchikey": "VUPDHIIPAKIKAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H", "smiles": "o1c(ccc1c1ccccc1)c1ccccc1"}, {"compound_id": 3233178, "pref_name": "1-(4-NITROBENZOYL)PIPERIDINE", "inchikey": "CAKBAYWOHIUVHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O3/c15-12(13-8-2-1-3-9-13)10-4-6-11(7-5-10)14(16)17/h4-7H,1-3,8-9H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)N1CCCCC1"}, {"compound_id": 3194416, "pref_name": "BARIUM DISTEARATE", "inchikey": "AGXUVMPSUKZYDT-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H36O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Ba+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3460670, "pref_name": "3-(4-CHLOROPHENYL)-4-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-1-PHENYL-1H-PYRAZOLE", "inchikey": 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PENTANOICACID", "inchikey": "STKFBZCVZANFPI-ZDUSSCGKSA-N", "inchi": "InChI=1S/C17H17F3N2O4/c1-8(2)5-13(16(25)26)22-15(24)11-7-21-12-6-9(17(18,19)20)3-4-10(12)14(11)23/h3-4,6-8,13H,5H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t13-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)c1cnc2cc(ccc2c1O)C(F)(F)F)C(=O)O"}, {"compound_id": 3216811, "pref_name": "(S)-AZELASTINE, N-DESMETHYL", "inchikey": "WRYCMIFVXDQIKN-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2/t17-/m0/s1", "smiles": "c1ccc2c(c1)c(Cc1ccc(cc1)Cl)nn([C@H]1CCCNCC1)c2=O"}, {"compound_id": 2324572, "pref_name": "MURIZATOCLAX", "inchikey": "BJTFTQIBRVBSBH-VCQPVEJUSA-N", "inchi": 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"DIMETHYLDITHIOCARBAMIC ACID", "inchikey": "MZGNSEAPZQGJRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)", "smiles": "CN(C)C(S)=S"}, {"compound_id": 3222808, "pref_name": "1H-INDOLE-2,7-DICARBOXYLIC ACID", "inchikey": "GPZDWQUDHYWQBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO4/c12-9(13)6-3-1-2-5-4-7(10(14)15)11-8(5)6/h1-4,11H,(H,12,13)(H,14,15)", "smiles": "OC(=O)c1cc2c([nH]1)c(ccc2)C(=O)O"}, {"compound_id": 3437547, "pref_name": "5-((2,4-DIMETHOXYPHENYLAMINO)(8-(4-PENTYLPHENYL)OCTYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "LIKGWYONRSPDKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H48N2O6/c1-6-7-12-15-25-17-19-26(20-18-25)16-13-10-8-9-11-14-23-35-31(30-32(37)41-34(2,3)42-33(30)38)36-28-22-21-27(39-4)24-29(28)40-5/h17-22,24,35-36H,6-16,23H2,1-5H3", "smiles": "CCCCCc1ccc(CCCCCCCCNC(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(OC)cc3OC)cc1"}, {"compound_id": 3242675, "pref_name": "ASPARTAME, BETA-", "inchikey": "SHHIPKDJQYIJJF-QWRGUYRKSA-N", "inchi": "InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-12(17)8-10(15)13(18)19/h2-6,10-11H,7-8,15H2,1H3,(H,16,17)(H,18,19)/t10-,11-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](N)C(=O)O"}, {"compound_id": 3438634, "pref_name": "3-(4-(3,4-DIMETHOXYBENZYLIDENEAMINO)PHENYLIMINO)-1-BENZYLINDOLIN-2-ONE", "inchikey": "UATSNTSGSAISRG-CYWZMKKLSA-N", "inchi": "InChI=1S/C30H25N3O3/c1-35-27-17-12-22(18-28(27)36-2)19-31-23-13-15-24(16-14-23)32-29-25-10-6-7-11-26(25)33(30(29)34)20-21-8-4-3-5-9-21/h3-19H,20H2,1-2H3/b31-19+,32-29-", "smiles": "COc1ccc(\\C=N\\c2ccc(cc2)\\N=C\\3/C(=O)N(Cc4ccccc4)c5ccccc35)cc1OC"}, {"compound_id": 3233339, "pref_name": "3,5-DIBROMO-P-CRESOL", "inchikey": "AXCQKKVGMZCWPC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6Br2O/c1-4-6(8)2-5(10)3-7(4)9/h2-3,10H,1H3", "smiles": "BrC=1C=C(O)C=C(Br)C1C"}, {"compound_id": 3244040, "pref_name": "5-BENZOYLPENTANOIC ACID", "inchikey": "AIEMSTCGCMIJTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)", "smiles": "OC(=O)CCCCC(=O)c1ccccc1"}, {"compound_id": 3225317, "pref_name": "DIISOBUTYL TARTRATE", "inchikey": "ONZOGXRINCURBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O6/c1-7(2)5-17-11(15)9(13)10(14)12(16)18-6-8(3)4/h7-10,13-14H,5-6H2,1-4H3", "smiles": "CC(C)COC(=O)C(O)C(O)C(=O)OCC(C)C"}, {"compound_id": 3203534, "pref_name": "1H-PYRROLE-2-CARBOXYLIC ACID, 2,5-DIHYDRO-, (S)-", "inchikey": "OMGHIGVFLOPEHJ-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m0/s1", "smiles": "OC(=O)[C@H]1NCC=C1"}, {"compound_id": 3206530, "pref_name": "BENZENESULFENYL CHLORIDE, 2,4-DINITRO-", "inchikey": "GPXDNWQSQHFKRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2O4S/c7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H", "smiles": "[O-][N+](=O)c1cc(c(SCl)cc1)[N+](=O)[O-]"}, {"compound_id": 2127085, "pref_name": "JNJ-40411813", "inchikey": "HYOGJHCDLQSAHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3", "smiles": "CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O"}, {"compound_id": 3250572, "pref_name": "4-BROMORESORCINOL", "inchikey": "MPCCNXGZCOXPMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H", "smiles": "Oc1cc(O)c(Br)cc1"}, {"compound_id": 3203052, "pref_name": "3,5,5-TRIMETHYLHEXYL 2,4,5-TRICHLOROPHENOXYACETATE", "inchikey": "OZVDVFHHRMNCDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H23Cl3O3/c1-11(9-17(2,3)4)5-6-22-16(21)10-23-15-8-13(19)12(18)7-14(15)20/h7-8,11H,5-6,9-10H2,1-4H3", "smiles": "O=C(OCCC(C)CC(C)(C)C)COC1=CC(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3197722, "pref_name": "50-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-HEXADECAOXAPENTACONTYL OCTANOATE", "inchikey": "FNGHTBOBOAFDGV-UHFFFAOYSA-N", "smiles": "CCCCCCCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)=O"}, {"compound_id": 3252939, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENPENTACONTAN-1-OL", "inchikey": "QOAOXEXLYDNOBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H78O14/c1-2-3-4-5-6-7-8-9-10-11-13-40-15-17-42-19-21-44-23-25-46-27-29-48-31-33-50-35-37-52-38-36-51-34-32-49-30-28-47-26-24-45-22-20-43-18-16-41-14-12-39/h39H,2-38H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3242689, "pref_name": "SILANAMINE, 1-ETHENYL-N-(ETHENYLDIMETHYLSILYL)-1,1-DIMETHYL-", "inchikey": "WYUIWUCVZCRTRH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19NSi2/c1-7-10(3,4)9-11(5,6)8-2/h7-9H,1-2H2,3-6H3", "smiles": "C=C[Si](N[Si](C=C)(C)C)(C)C"}, {"compound_id": 3208414, "pref_name": "VINTIAMOL", "inchikey": "IYLXFMHBICTCPI-KWKPKBFNSA-N", "inchi": "InChI=1S/C21H24N4O3S/c1-15(25(14-27)13-18-12-23-16(2)24-21(18)22)20(8-10-26)29-11-9-19(28)17-6-4-3-5-7-17/h3-7,9,11-12,14,26H,8,10,13H2,1-2H3,(H2,22,23,24)/b11-9+,20-15+", "smiles": "Cc1ncc(CN(C=O)C(/C)=C(CCO)SC=CC(=O)c2ccccc2)c(N)n1"}, {"compound_id": 3249783, "pref_name": "DDMS(P,P')", "inchikey": "CHBOSHOWERDCMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2", "smiles": "ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3242752, "pref_name": "STA-7DC", "inchikey": "ZYBOUKMOUZCFSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O7S/c20-18(21)5-3-1-2-4-13-6-7-14(8-11-19(22)23)16-10-9-15(12-17(13)16)27(24,25)26/h9-10,12-14H,1-8,11H2,(H,20,21)(H,22,23)(H,24,25,26)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCC(=O)O)CCCCCC(=O)O"}, {"compound_id": 3200251, "pref_name": "5-((((4-SULPHOPHENYL)AMINO)CARBONYL)AMINO)ANTHRANILIC ACID", "inchikey": "AYJSFXBARFQKLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O6S/c15-12-6-3-9(7-11(12)13(18)19)17-14(20)16-8-1-4-10(5-2-8)24(21,22)23/h1-7H,15H2,(H,18,19)(H2,16,17,20)(H,21,22,23)", "smiles": "Nc1c(cc(NC(=O)Nc2ccc(cc2)S(=O)(=O)O)cc1)C(=O)O"}, {"compound_id": 2125152, "pref_name": "RIFAMPIN", "inchikey": "JQXXHWHPUNPDRT-WLSIYKJHSA-N", "inchi": "InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C"}, {"compound_id": 3235890, "pref_name": "ESCIN IA", "inchikey": "AXNVHPCVMSNXNP-IVKVKCDBSA-N", "inchi": "InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1", "smiles": "C/C=C(C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C"}, {"compound_id": 3211406, "pref_name": "CARD-20(22)-ENOLIDE, 12-(ACETYLOXY)-3-[(O-2,6-DIDEOXY-4-O-METHYL-\u00df-D-RIBO-HEXOPYRANOSYL-(1<U+2192>4)-O-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL-(1<U+2192>4)-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL)OXY]-14-HYDROXY-, 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"InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1", "smiles": "OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c2ccc(O)c(O)c2"}, {"compound_id": 3232098, "pref_name": "4,5-DIHYDRO-3-(PYRIDIN-4-YL)-2H-BENZ(G)INDAZOLE", "inchikey": "NNOXRNQSZZKVKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3/c1-2-4-13-11(3-1)5-6-14-15(18-19-16(13)14)12-7-9-17-10-8-12/h1-4,7-10H,5-6H2,(H,18,19)", "smiles": "C1Cc2c(cccc2)c2c1c(n[nH]2)c1ccncc1"}, {"compound_id": 3458666, "pref_name": "3-ACETOXY-2-ETHOXYMETHYL-1-METHOXYANTHRAQUINONE", "inchikey": "WKQXSVRQBJKSJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O6/c1-4-25-10-15-16(26-11(2)21)9-14-17(20(15)24-3)19(23)13-8-6-5-7-12(13)18(14)22/h5-9H,4,10H2,1-3H3", "smiles": "CCOCc1c(OC(=O)C)cc2C(=O)c3ccccc3C(=O)c2c1OC"}, {"compound_id": 3452846, "pref_name": "4-AMINO-N'-[1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLIDENE]BUTANEHYDRAZIDE", "inchikey": "GWLSXHCWGUHWFX-DTQAZKPQSA-N", "inchi": "InChI=1S/C14H19N3O/c15-10-4-9-14(18)17-16-13-8-3-6-11-5-1-2-7-12(11)13/h1-2,5,7H,3-4,6,8-10,15H2,(H,17,18)/b16-13+", "smiles": "NCCCC(=O)N\\N=C\\1/CCCc2ccccc12"}, {"compound_id": 3216150, "pref_name": "ETHYL HYDROGEN SUBERATE", "inchikey": "KCFVQEAPUOVXTH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O4/c1-2-14-10(13)8-6-4-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12)", "smiles": "O=C(O)CCCCCCC(=O)OCC"}, {"compound_id": 3456175, "pref_name": "1-METHYL-N-(2-BROMOPYRIDIN-4-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "FUKUQLAOYAFJPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8BrF3N4O/c1-19-5-7(9(18-19)11(13,14)15)10(20)17-6-2-3-16-8(12)4-6/h2-5H,1H3,(H,16,17,20)", "smiles": "Cn1cc(C(=O)Nc2ccnc(Br)c2)c(n1)C(F)(F)F"}, {"compound_id": 3426928, "pref_name": "3-PHENYL-1-(3,4,5-TRIMETHOXY-PHENYL)-PROPENONE ", "inchikey": "HJRVQVGPAQZDPJ-MDZDMXLPSA-N", "inchi": "InChI=1S/C18H18O4/c1-20-16-11-14(12-17(21-2)18(16)22-3)15(19)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+", "smiles": "COc1cc(cc(OC)c1OC)C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3258566, "pref_name": "[S-(R*,S*)]-2-METHYL-2-(4-METHYLCYCLOHEX-3-ENYL)OXIRANE", "inchikey": "PJGRMBOWSWHGDV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-8-3-5-9(6-4-8)10(2)7-11-10/h3,9H,4-7H2,1-2H3", "smiles": "O1CC1(C)C2CC=C(C)CC2"}, {"compound_id": 3256909, "pref_name": "1-(2-AMINOETHYL)PIPERAZINE", "inchikey": "IMUDHTPIFIBORV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2", "smiles": "NCCN1CCNCC1"}, {"compound_id": 3229329, "pref_name": "ISOOCTYLCYCLOHEXAN-1-OL", "inchikey": "GZYCLDGVYJRXDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O/c1-13(2)9-5-3-6-10-14(15)11-7-4-8-12-14/h13,15H,3-12H2,1-2H3", "smiles": "CC(C)CCCCCC1(O)CCCCC1"}, {"compound_id": 3248405, "pref_name": "N-(3-(DODECYLAMINO)PROPYL)-D-GLUCONAMIDE", "inchikey": "SXMIVKFBYRPWAI-YSTOQKLRSA-N", "inchi": "InChI=1S/C21H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-13-22-14-12-15-23-21(29)20(28)19(27)18(26)17(25)16-24/h17-20,22,24-28H,2-16H2,1H3,(H,23,29)/t17-,18+,19-,20-/m1/s1", "smiles": "CCCCCCCCCCCCNCCCNC(=O)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3219490, "pref_name": "1-METHYL-DL-TRYPTOPHAN", "inchikey": "ZADWXFSZEAPBJS-JTQLQIEISA-N", "inchi": "InChI=1/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)", "smiles": "O=C(O)C(N)CC1=CN(C=2C=CC=CC21)C"}, {"compound_id": 3214911, "pref_name": "P-(ISOPENTYL)BENZALDEHYDE", "inchikey": "HWVKHXKLEJRRJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-10(2)3-4-11-5-7-12(9-13)8-6-11/h5-10H,3-4H2,1-2H3", "smiles": "CC(C)CCc1ccc(C=O)cc1"}, {"compound_id": 3444036, "pref_name": "N-(2-(4-AMINOPHENYL)-2-HYDROXYETHYL)-5-METHOXY-1H-INDOLE-2-CARBOXAMIDE", "inchikey": "JSKAUXUXZKOHSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3/c1-24-14-6-7-15-12(8-14)9-16(21-15)18(23)20-10-17(22)11-2-4-13(19)5-3-11/h2-9,17,21-22H,10,19H2,1H3,(H,20,23)", "smiles": "COc1ccc2[nH]c(cc2c1)C(=O)NCC(O)c3ccc(N)cc3"}, {"compound_id": 3428020, "pref_name": "3-(4-BENZYLPIPERIDIN-1-YL)-N-PHENYLPROPANAMIDE ", "inchikey": "MXLNSGUGFGDRLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O/c24-21(22-20-9-5-2-6-10-20)13-16-23-14-11-19(12-15-23)17-18-7-3-1-4-8-18/h1-10,19H,11-17H2,(H,22,24)", "smiles": "O=C(CCN1CCC(Cc2ccccc2)CC1)Nc3ccccc3"}, {"compound_id": 3235645, "pref_name": "5-METHOXY-1,3,3-TRIMETHYL-2-[2-(1-METHYL-2-PHENYL-1H-INDOL-3-YL)VINYL]-3H-INDOLIUM CHLORIDE", "inchikey": "PUDGFCMSLMGXHW-UHFFFAOYSA-M", "inchi": "InChI=1/C29H29N2O.ClH/c1-29(2)24-19-21(32-5)15-17-26(24)30(3)27(29)18-16-23-22-13-9-10-14-25(22)31(4)28(23)20-11-7-6-8-12-20;/h6-19H,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O(C=1C=CC2=C(C1)C(C(C=CC=3C=4C=CC=CC4N(C3C=5C=CC=CC5)C)=[N+]2C)(C)C)C"}, {"compound_id": 3427386, "pref_name": "2-ACETYL-7-METHOXY-BENZOFURAN-4-CARBOXYLIC ACID (2-CHLORO-PHENYL)-AMIDE ", "inchikey": "MPXKKKYXZROOTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClNO4/c1-10(21)16-9-12-11(7-8-15(23-2)17(12)24-16)18(22)20-14-6-4-3-5-13(14)19/h3-9H,1-2H3,(H,20,22)", "smiles": "COc1ccc(C(=O)Nc2ccccc2Cl)c3cc(oc13)C(=O)C"}, {"compound_id": 3241073, "pref_name": "2-BROMODIBENZO-P-DIOXIN", "inchikey": "GSUCEGNAROQSGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7BrO2/c13-8-5-6-11-12(7-8)15-10-4-2-1-3-9(10)14-11/h1-7H", "smiles": "Brc1ccc2Oc3ccccc3Oc2c1"}, {"compound_id": 3208449, "pref_name": "PYRIDINE-2,6-DIYLDIMETHANOL", "inchikey": "WWFMINHWJYHXHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-3,9-10H,4-5H2", "smiles": "OCc1cccc(CO)n1"}, {"compound_id": 3435667, "pref_name": "9,10-DIHYDRO-7-(3-METHOXYPHENYL)-7H,11HBENZOPYRANO[3,2-C]CHROMENE-6,8-DIONE", "inchikey": "DOWQFJXUOVGPJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18O5/c1-26-14-7-4-6-13(12-14)19-20-16(24)9-5-11-18(20)27-22-15-8-2-3-10-17(15)28-23(25)21(19)22/h2-4,6-8,10,12,19H,5,9,11H2,1H3", "smiles": "COc1cccc(c1)C2C3=C(CCCC3=O)OC4=C2C(=O)Oc5ccccc45"}, {"compound_id": 3451364, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N-(2,4'-DIOXO-1,2-DIHYDRO-3'H-SPIRO[INDOLE-3,2'-[1,3]THIAZOLIDIN]-3'-YL)PROPANAMIDE", "inchikey": "VAMDUIVNJDHYGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14Cl3N3O4S/c1-9(29-15-7-12(21)11(20)6-13(15)22)17(27)24-25-16(26)8-30-19(25)10-4-2-3-5-14(10)23-18(19)28/h2-7,9H,8H2,1H3,(H,23,28)(H,24,27)", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN2C(=O)CSC23C(=O)Nc4ccccc34"}, {"compound_id": 3427911, "pref_name": "4-(3-(TRIFLUOROMETHYL)-4,5-DIHYDRO-1H-BENZO[G]INDAZOL-1-YL)BENZENESULFONAMIDE ", "inchikey": "LTAXFLQWGJQFJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3O2S/c19-18(20,21)17-15-10-5-11-3-1-2-4-14(11)16(15)24(23-17)12-6-8-13(9-7-12)27(22,25)26/h1-4,6-9H,5,10H2,(H2,22,25,26)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3CCc4ccccc4c23)C(F)(F)F"}, {"compound_id": 3198111, "pref_name": "C15 ALCOHOL, 3 EO, 5 PO", "inchikey": "IPHFPPIGQULKOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74O9/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-40-27-32(2)42-29-34(4)44-31-36(6)45-30-35(5)43-28-33(3)41-26-25-39-24-23-38-22-20-37/h32-37H,7-31H2,1-6H3", "smiles": "CCCCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 3220262, "pref_name": "METHYL DIPHENYLACETATE", "inchikey": "AORIUCNKPVHMTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3", "smiles": "COC(=O)C(c1ccccc1)c1ccccc1"}, {"compound_id": 3219388, "pref_name": "ETHYL (CYCLOHEXYLOXY)ACETATE", "inchikey": "QTHOIRQZIDLRIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h9H,2-8H2,1H3", "smiles": "CCOC(=O)COC1CCCCC1"}, {"compound_id": 2320181, "pref_name": "AMPHETAMINE ADIPATE", "inchikey": "OFCJKOOVFDGTLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N.C6H10O4/c1-8(10)7-9-5-3-2-4-6-9;7-5(8)3-1-2-4-6(9)10/h2-6,8H,7,10H2,1H3;1-4H2,(H,7,8)(H,9,10)", "smiles": "CC(N)Cc1ccccc1.O=C(O)CCCCC(=O)O"}, {"compound_id": 3232284, "pref_name": "3,3'-DITHIODIPROPIONIC ACID", "inchikey": "YCLSOMLVSHPPFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)", "smiles": "OC(=O)CCSSCCC(=O)O"}, {"compound_id": 3454386, "pref_name": "2-PHENYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "HAZQZUFYRLFOLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H5Cl6N3/c12-10(13,14)8-18-7(6-4-2-1-3-5-6)19-9(20-8)11(15,16)17/h1-5H", "smiles": "ClC(Cl)(Cl)c1nc(nc(n1)C(Cl)(Cl)Cl)c2ccccc2"}, {"compound_id": 3442076, "pref_name": "3-(3,4-DIFLUOROBENZENESELENONYL)-[1,2,4]TRIAZOLE-1-CARBOXYLICACID DIETHYLAMIDE", "inchikey": "YFXAPZADGDEHPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14F2N4O3Se/c1-3-18(4-2)13(20)19-8-16-12(17-19)23(21,22)9-5-6-10(14)11(15)7-9/h5-8H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)[Se](=O)(=O)c2ccc(F)c(F)c2"}, {"compound_id": 3255704, "pref_name": "(S)-2-AMINO-5-[(AMINOCARBONYL)AMINO]-N-(4-NITROPHENYL)VALERAMIDE MONOHYDROBROMIDE", "inchikey": "BUFNVCIQUCWRBR-PPHPATTJSA-N", "inchi": "InChI=1/C12H17N5O4.BrH/c13-10(2-1-7-15-12(14)19)11(18)16-8-3-5-9(6-4-8)17(20)21;/h3-6,10H,1-2,7,13H2,(H,16,18)(H3,14,15,19);1H", "smiles": "Br.O=C(N)NCCCC(N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-]"}, {"compound_id": 3222699, "pref_name": "1-{4-[(4-CHLOROPHENYL)(PHENYL)METHYL]PIPERAZIN-1-YL}ETHAN-1-ONE", "inchikey": "SQGNETKFPNXNSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O/c1-15(23)21-11-13-22(14-12-21)19(16-5-3-2-4-6-16)17-7-9-18(20)10-8-17/h2-10,19H,11-14H2,1H3", "smiles": "CC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1"}, {"compound_id": 3255116, "pref_name": "1-CHLOROPENTANE", "inchikey": "SQCZQTSHSZLZIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3", "smiles": "ClCCCCC"}, {"compound_id": 3256220, "pref_name": "2,3,4-TRIMETHOXYBENZONITRILE", "inchikey": "YCSGHMDKBZNXJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,1-3H3", "smiles": "COc1c(OC)c(OC)c(cc1)C#N"}, {"compound_id": 3215432, "pref_name": "2-[[1-METHYL-2-[3-(TRIFLUOROMETHYL)PHENYL]ETHYL]AMINO]ETHANOL", "inchikey": "QAFJMZFAQFGVJS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16F3NO/c1-9(16-5-6-17)7-10-3-2-4-11(8-10)12(13,14)15/h2-4,8-9,16-17H,5-7H2,1H3", "smiles": "FC(F)(F)C=1C=CC=C(C1)CC(NCCO)C"}, {"compound_id": 3206370, "pref_name": "(E)-4-METHOXY-3-BUTEN-2-ONE", "inchikey": "VLLHEPHWWIDUSS-ONEGZZNKSA-N", "inchi": "InChI=1/C5H8O2/c1-5(6)3-4-7-2/h3-4H,1-2H3", "smiles": "COC=CC(=O)C"}, {"compound_id": 3446355, "pref_name": "2-ETHYL-3-OXODECANAL", "inchikey": "JRKFPEJLVJQJGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-3-5-6-7-8-9-12(14)11(4-2)10-13/h10-11H,3-9H2,1-2H3", "smiles": "CCCCCCCC(=O)C(CC)C=O"}, {"compound_id": 3242758, "pref_name": "N-ETHYL-5-NITROPYRIDIN-2-AMINE", "inchikey": "XEGSKOYSJGIUCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O2/c1-2-8-7-4-3-6(5-9-7)10(11)12/h3-5H,2H2,1H3,(H,8,9)", "smiles": "CCNc1ncc(cc1)[N+](=O)[O-]"}, {"compound_id": 3212608, "pref_name": "TRANS-2-METHYL-4-PROPYL-1,3-OXATHIANE", "inchikey": "GKGOLPMYJJXRGD-YUMQZZPRSA-N", "inchi": "InChI=1/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3", "smiles": "CCC[C@H]1CCO[C@H](C)S1"}, {"compound_id": 3205780, "pref_name": "5-(CHLOROMETHYL)-2-FURALDEHYDE", "inchikey": "KAZRCBVXUOCTIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClO2/c7-3-5-1-2-6(4-8)9-5/h1-2,4H,3H2", "smiles": "ClCc1ccc(o1)C=O"}, {"compound_id": 3249817, "pref_name": "1-EICOSENE", "inchikey": "VAMFXQBUQXONLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3H,1,4-20H2,2H3", "smiles": "CCCCCCCCCCCCCCCCCCC=C"}, {"compound_id": 3241313, "pref_name": "2,2'-(2,2',3,3',5,5',6,6'-OCTACHLOROBIPHENYL-4,4'-YLENEDIIMINO)DIETHANOL", "inchikey": "IQQMBEJKKYHXKS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12Cl8N2O2/c17-7-5(8(18)12(22)15(11(7)21)25-1-3-27)6-9(19)13(23)16(26-2-4-28)14(24)10(6)20/h25-28H,1-4H2", "smiles": "ClC1=C(Cl)C(=C(Cl)C(Cl)=C1NCCO)C2=C(Cl)C(Cl)=C(NCCO)C(Cl)=C2Cl"}, {"compound_id": 2128487, "pref_name": "TIVANTINIB", "inchikey": "UCEQXRCJXIVODC-PMACEKPBSA-N", "inchi": "InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1", "smiles": "O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12"}, {"compound_id": 3211244, "pref_name": "1-(1,1'-BIPHENYL)-4-YL-2-PHENYLETHAN-1-ONE", "inchikey": "FNOSNNPSTLUBPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O/c21-20(15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14H,15H2", "smiles": "O=C(Cc1ccccc1)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3201387, "pref_name": "4-NITRO-3-METHYLPHENOL", "inchikey": "PIIZYNQECPTVEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3", "smiles": "Cc1cc(O)ccc1[N+](=O)[O-]"}, {"compound_id": 3204727, "pref_name": "OCTANE, 1-ISOCYANATO-", "inchikey": "DYQFCTCUULUMTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3", "smiles": "CCCCCCCCN=C=O"}, {"compound_id": 3210501, "pref_name": "2-(HYDROXYMETHYL)QUINUCLIDINE-3,3-DIOL HYDROCHLORIDE", "inchikey": "FUCINBXREPZIOU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO3.ClH/c10-5-7-8(11,12)6-1-3-9(7)4-2-6;/h6-7,10-12H,1-5H2;1H", "smiles": "Cl.OCC1N2CCC(CC2)C1(O)O"}, {"compound_id": 3435688, "pref_name": "2-AMINO-5-[2-(2-CHLOROPHENYLTHIO)PHENYL]-1,3,4-OXADIAZOLE", "inchikey": "HOLHRJUPIWDZEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClN3OS/c15-10-6-2-4-8-12(10)20-11-7-3-1-5-9(11)13-17-18-14(16)19-13/h1-8H,(H2,16,18)", "smiles": "Nc1oc(nn1)c2ccccc2Sc3ccccc3Cl"}, {"compound_id": 3201322, "pref_name": "5-(1-METHYL-4-PIPERIDYL)-5H-DIBENZO(A,D)CYCLOHEPTEN-5-OL HYDROCHLORIDE", "inchikey": "NPSCPXDYXVEYQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO/c1-22-14-12-18(13-15-22)21(23)19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11,18,23H,12-15H2,1H3", "smiles": "CN1CCC(CC1)C1(O)c2ccccc2C=Cc2ccccc12"}, {"compound_id": 3436414, "pref_name": "(R)-ETHYL 5-AMINO-4-(3-METHOXYPHENYL)-2-METHYL-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "TZRRDDHROFLVMK-IBGZPJMESA-N", "inchi": "InChI=1S/C23H26N2O4/c1-4-28-23(26)18-13(2)29-22-20(19(18)14-8-7-9-15(12-14)27-3)21(24)16-10-5-6-11-17(16)25-22/h7-9,12,19H,4-6,10-11H2,1-3H3,(H2,24,25)/t19-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4cccc(OC)c4"}, {"compound_id": 3261206, "pref_name": "ALPHA-D-GALACTURONIC ACID", "inchikey": "AEMOLEFTQBMNLQ-BKBMJHBISA-N", "inchi": "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1", "smiles": "O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3447145, "pref_name": "RS-TRANS-4-CHLORO-N-(4-CHLORO-3-PROPOXYBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "CMSZVFAXAJXNQJ-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H27Cl2NO2/c1-5-10-24-18-11-16(7-8-17(18)21)13-22(12-14(2)3)19(23)9-6-15(4)20/h6-9,11,14-15H,5,10,12-13H2,1-4H3/b9-6+", "smiles": "CCCOc1cc(CN(CC(C)C)C(=O)\\C=C\\C(C)Cl)ccc1Cl"}, {"compound_id": 3438031, "pref_name": "2-(3,5-DIMETHOXYBENZYLTHIO)-6-OXO-4-(2-(TRIFLUOROMETHYL)PHENYL)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "MIPCGVAEDZZGAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F3N3O3S/c1-29-13-7-12(8-14(9-13)30-2)11-31-20-26-18(16(10-25)19(28)27-20)15-5-3-4-6-17(15)21(22,23)24/h3-9H,11H2,1-2H3,(H,26,27,28)", "smiles": "COc1cc(CSC2=NC(=C(C#N)C(=O)N2)c3ccccc3C(F)(F)F)cc(OC)c1"}, {"compound_id": 3442976, "pref_name": "2-(5-(4-HYDROXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "LDSAGOKBOKCGGG-WEVVVXLNSA-N", "inchi": "InChI=1S/C12H9NO5S/c14-8-3-1-7(2-4-8)5-9-11(17)13(6-10(15)16)12(18)19-9/h1-5,14H,6H2,(H,15,16)/b9-5+", "smiles": "OC(=O)CN1C(=O)S\\C(=C\\c2ccc(O)cc2)\\C1=O"}, {"compound_id": 3229083, "pref_name": "ISOPROPYL 2-CHLOROPROPIONATE", "inchikey": "BOKVSRHWZPCJRN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11ClO2/c1-4(2)9-6(8)5(3)7/h4-5H,1-3H3", "smiles": "O=C(OC(C)C)C(Cl)C"}, {"compound_id": 3221651, "pref_name": "(1-CARBOXYETHYL) HYDROGEN 2-DODECENYLSUCCINATE", "inchikey": "CRBQWNPMHNTUGP-UHFFFAOYSA-M", "inchi": "InChI=1/C19H32O6/c1-3-4-5-6-7-8-9-10-11-12-13-16(14-17(20)21)19(24)25-15(2)18(22)23/h11-12,15-16H,3-10,13-14H2,1-2H3,(H,20,21)(H,22,23)/p-1", "smiles": "O=C([O-])CC(C(=O)OC(C(=O)O)C)CC=CCCCCCCCCC"}, {"compound_id": 3456720, "pref_name": "4-[4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBONYL]MORPHOLINE", "inchikey": "VXORCWWAYGASFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O4S/c1-11-18-15(12-4-5-13(21-2)14(10-12)22-3)16(24-11)17(20)19-6-8-23-9-7-19/h4-5,10H,6-9H2,1-3H3", "smiles": "COc1ccc(cc1OC)c2nc(C)sc2C(=O)N3CCOCC3"}, {"compound_id": 3443368, "pref_name": "2-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)-N-(5-(-3,4,5-TRIMETHOXYPHENYL)-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "VFYIZHHLOVRQFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O6S2/c1-24-8-4-7(5-9(25-2)12(8)26-3)14-19-20-15(28-14)17-11(21)6-10-13(22)18-16(23)27-10/h4-5,10H,6H2,1-3H3,(H,17,20,21)(H,18,22,23)", "smiles": "COc1cc(cc(OC)c1OC)c2nnc(NC(=O)CC3SC(=O)NC3=O)s2"}, {"compound_id": 3250895, "pref_name": "D-(-)-2,2-DIMETHYL-1,3-DIOXOLANE-4,5-DIMETHANOL", "inchikey": "INVRLGIKFANLFP-PHDIDXHHSA-N", "inchi": "InChI=1S/C7H14O4/c1-7(2)10-5(3-8)6(4-9)11-7/h5-6,8-9H,3-4H2,1-2H3/t5-,6-/m1/s1", "smiles": "CC1(C)O[C@H](CO)[C@@H](CO)O1"}, {"compound_id": 3207997, "pref_name": "ETHANE-1,1,2,2-TETROL", "inchikey": "AXCZRQHGMPTZPR-UHFFFAOYSA-N", "inchi": "InChI=1/C2H6O4/c3-1(4)2(5)6/h1-6H", "smiles": "OC(O)C(O)O"}, {"compound_id": 3217974, "pref_name": "9-OXOFLUORENE-4-CARBOXYLIC ACID", "inchikey": "AFQYQSWTVCNJQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O3/c15-13-9-5-2-1-4-8(9)12-10(13)6-3-7-11(12)14(16)17/h1-7H,(H,16,17)", "smiles": "OC(=O)c1c2c(ccc1)C(=O)c1c2cccc1"}, {"compound_id": 3206708, "pref_name": "OCTAHYDRO-2,5,5-TRIMETHYL-2H-2,4A-ETHANONAPHTH-8-OL", "inchikey": "FQLAHWUZDPIYLB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O/c1-13(2)5-4-12(16)11-10-14(3)6-8-15(11,13)9-7-14/h11-12,16H,4-10H2,1-3H3", "smiles": "OC1CCC(C)(C)C23CCC(C)(CC2)CC13"}, {"compound_id": 3456987, "pref_name": "2-(2,6-DIFLUORO-BENZYLSULFANYL)-5-FLUORO-BENZOTHIAZOLE", "inchikey": "QAWCFUGEWRNORI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8F3NS2/c15-8-4-5-13-12(6-8)18-14(20-13)19-7-9-10(16)2-1-3-11(9)17/h1-6H,7H2", "smiles": "Fc1ccc2sc(SCc3c(F)cccc3F)nc2c1"}, {"compound_id": 3214632, "pref_name": "2-HYDROXYPROPYL OLEATE", "inchikey": "ZVTDEEBSWIQAFJ-KHPPLWFESA-N", "inchi": "InChI=1/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h10-11,20,22H,3-9,12-19H2,1-2H3", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCC(C)O"}, {"compound_id": 3260095, "pref_name": "6-OCTENAL, 3-ETHYL-3,7-DIMETHYL-", "inchikey": "GVQWHUAOSOFGJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-5-12(4,9-10-13)8-6-7-11(2)3/h7,10H,5-6,8-9H2,1-4H3", "smiles": "CCC(C)(CCC=C(C)C)CC=O"}, {"compound_id": 3426657, "pref_name": "2-PYRIDINECARBOXALDEHYDE", "inchikey": "CSDSSGBPEUDDEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H", "smiles": "O=Cc1ccccn1"}, {"compound_id": 3245660, "pref_name": "1-(2,3,6-TRIMETHYLPHENYL)-2-BUTEN-1-ONE", "inchikey": "BKPHNRBKDWTWOI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O/c1-5-6-12(14)13-10(3)8-7-9(2)11(13)4/h5-8H,1-4H3", "smiles": "O=C(C=CC)C=1C(=CC=C(C1C)C)C"}, {"compound_id": 3212534, "pref_name": "MORPHOLINE, 4-PHENYL-", "inchikey": "FHQRDEDZJIFJAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5H,6-9H2", "smiles": "C1CN(CCO1)c1ccccc1"}, {"compound_id": 3437053, "pref_name": "7H-3-ETHYL-7-METHOXY-6-PHENYL-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "TTZZFHCSUDMIIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4OS/c1-3-10-14-15-13-17(10)16-11(12(18-2)19-13)9-7-5-4-6-8-9/h4-8,12H,3H2,1-2H3", "smiles": "CCc1nnc2SC(OC)C(=Nn12)c3ccccc3"}, {"compound_id": 3205487, "pref_name": "2-(M-BENZOYLPHENYL)PROPIONITRILE", "inchikey": "RGYOCHMZSLUCNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO/c1-12(11-17)14-8-5-9-15(10-14)16(18)13-6-3-2-4-7-13/h2-10,12H,1H3", "smiles": "CC(C#N)c1cccc(c1)C(=O)c1ccccc1"}, {"compound_id": 3234746, "pref_name": "IMIDACLOPRID", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)", "smiles": "Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1"}, {"compound_id": 3193039, "pref_name": "(1R,4S,4AS,6R,8AS)-4,8A,9,9-TETRAMETHYLOCTAHYDRO-1,6-METHANONAPHTHALEN-1(2H)-OL", "inchikey": "GGHMUJBZYLPWFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14-,15?/m0/s1", "smiles": "C[C@H]1CCC2(O)C(C)(C)C3CC[C@@]2(C)C1C3"}, {"compound_id": 3199669, "pref_name": "1,2-DIHYDRO-3,4,5,6-TETRAPHENYLPHTHALIC ANHYDRIDE", "inchikey": "SDIBWMJFIDQLCK-UHFFFAOYSA-N", "inchi": "InChI=1/C32H22O3/c33-31-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(30(29)32(34)35-31)24-19-11-4-12-20-24/h1-20,29-30H", "smiles": "O=C1OC(=O)C2C(C=3C=CC=CC3)=C(C=4C=CC=CC4)C(C=5C=CC=CC5)=C(C=6C=CC=CC6)C12"}, {"compound_id": 3253047, "pref_name": "1,2,3,4,6,7,9-HEPTACHLORODIBENZOFURAN", "inchikey": "JWXWOEUKHXOUSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HCl7O/c13-2-1-3(14)6(15)11-4(2)5-7(16)8(17)9(18)10(19)12(5)20-11/h1H", "smiles": "ClC1=C2C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)=C(Cl)C(Cl)=C1"}, {"compound_id": 3428444, "pref_name": "4-BROMO-N-BUTYL-3-{4-[2'-(2,5-DICHLORO-BENZOYLSULFAMOYL)-3-FLUORO-BIPHENYL-4-YLMETHYL]-5-OXO-3-PROPYL-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL}-BENZAMIDE ", "inchikey": "JKXFAOAAQSTEDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H33BrCl2FN5O5S/c1-3-5-17-41-34(46)23-13-15-28(37)31(19-23)45-36(48)44(33(42-45)8-4-2)21-24-12-11-22(18-30(24)40)26-9-6-7-10-32(26)51(49,50)43-35(47)27-20-25(38)14-16-29(27)39/h6-7,9-16,18-20H,3-5,8,17,21H2,1-2H3,(H,41,46)(H,43,47)", "smiles": "CCCCNC(=O)c1ccc(Br)c(c1)N2N=C(CCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)c5cc(Cl)ccc5Cl)C2=O"}, {"compound_id": 3438276, "pref_name": "ETHYL 2-AMINO-4-(4-CHLOROPHENYL)-5,6-DIHYDRO-5-OXO-4HPYRANO[3,2-C]QUINOLINE-3-CARBOXYLATE", "inchikey": "MMTFPBFSDUCJAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClN2O4/c1-2-27-21(26)17-15(11-7-9-12(22)10-8-11)16-18(28-19(17)23)13-5-3-4-6-14(13)24-20(16)25/h3-10,15H,2,23H2,1H3,(H,24,25)", "smiles": "CCOC(=O)C1=C(N)OC2=C(C1c3ccc(Cl)cc3)C(=O)Nc4ccccc24"}, {"compound_id": 3222140, "pref_name": "N-[[(4-METHOXYPHENYL)METHOXY]CARBONYL]-L-SERINE", "inchikey": "RMBWJEJTGNHCMK-JTQLQIEISA-N", "inchi": "InChI=1/C12H15NO6/c1-18-9-4-2-8(3-5-9)7-19-12(17)13-10(6-14)11(15)16/h2-5,10,14H,6-7H2,1H3,(H,13,17)(H,15,16)", "smiles": "O=C(OCC1=CC=C(OC)C=C1)NC(C(=O)O)CO"}, {"compound_id": 3221782, "pref_name": "ACETAMIDE, N-[2-[(2,6-DICYANO-4-NITROPHENYL)AZO]-5-[[2-(2-ETHOXYETHOXY)ETHYL]ETHYLAMINO]PHENYL]-", "inchikey": "AKJJWOKXRZZDHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N7O5/c1-4-30(8-9-36-11-10-35-5-2)20-6-7-22(23(14-20)27-17(3)32)28-29-24-18(15-25)12-21(31(33)34)13-19(24)16-26/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,27,32)/b29-28+", "smiles": "CCOCCOCCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])C#N"}, {"compound_id": 2323800, "pref_name": "TOLONIUM CHLORIDE", "inchikey": "HNONEKILPDHFOL-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H16N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H/q+1;/p-1", "smiles": "Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-]"}, {"compound_id": 3253367, "pref_name": "4-[(4-IMINOCYCLOHEXA-2,5-DIEN-1-YLIDENE)BENZYL]ANILINE MONOHYDROCHLORIDE", "inchikey": "SPJSTBGXLCMAJN-UHFFFAOYSA-N", "inchi": "InChI=1/C19H16N2.ClH/c20-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(21)13-9-16;/h1-13,20H,21H2;1H", "smiles": "Cl.N=C1C=CC(C=C1)=C(C=2C=CC=CC2)C3=CC=C(N)C=C3"}, {"compound_id": 3194894, "pref_name": "2,2',4-TRIBROMODIPHENYL ETHER (BDE 17)", "inchikey": "VYBFILXLBMWOLI-UHFFFAOYSA-N", "smiles": "BrC1=CC(Br)=C(OC2=CC=CC=C2Br)C=C1"}, {"compound_id": 3443563, "pref_name": "ETHYL 2-(4-D(+)-TRANS-2,2-DIMETHYL-3-PHENYL-7-METHOXYCHROMAN-4-YL)-PHENOXY-PROPANOATE", "inchikey": "IZSCAYSAKPOQSZ-NKQHSMGESA-N", "inchi": "InChI=1S/C29H32O5/c1-6-32-28(30)19(2)33-22-14-12-20(13-15-22)26-24-17-16-23(31-5)18-25(24)34-29(3,4)27(26)21-10-8-7-9-11-21/h7-19,26-27H,6H2,1-5H3/t19?,26-,27+/m0/s1", "smiles": "CCOC(=O)C(C)Oc1ccc(cc1)[C@@H]2[C@@H](c3ccccc3)C(C)(C)Oc4cc(OC)ccc24"}, {"compound_id": 2127040, "pref_name": "IOBITRIDOL", "inchikey": "YLPBXIKWXNRACS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)", "smiles": "CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I"}, {"compound_id": 3431481, "pref_name": "DIHYDROMETHYSTICIN", "inchikey": "RSIWXFIBHXYNFM-NSHDSACASA-N", "inchi": "InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1", "smiles": "COC1=CC(=O)O[C@@H](CCc2ccc3OCOc3c2)C1"}, {"compound_id": 3192967, "pref_name": "2-(HYDROXYMETHYL)-4-[3-(TRIFLUOROMETHYL)-5-(4-HYDROXYPHENYL)-1H-PYRAZOLE-1-YL]BENZENESULFONAMIDE", "inchikey": "PFHJJNLRTMUCBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14F3N3O4S/c18-17(19,20)16-8-14(10-1-4-13(25)5-2-10)23(22-16)12-3-6-15(28(21,26)27)11(7-12)9-24/h1-8,24-25H,9H2,(H2,21,26,27)", "smiles": "c1cc(ccc1c1cc(C(F)(F)F)nn1c1ccc(c(c1)CO)S(=O)(=O)N)O"}, {"compound_id": 3438663, "pref_name": "(Z)-5-((3-(4-HYDROXYPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-3-PHENYLTHIAZOLIDINE-2,4-DIONE", "inchikey": "TYUMXOMWJLOTPU-JCMHNJIXSA-N", "inchi": "InChI=1S/C25H17N3O3S/c29-21-13-11-17(12-14-21)23-18(16-27(26-23)19-7-3-1-4-8-19)15-22-24(30)28(25(31)32-22)20-9-5-2-6-10-20/h1-16,29H/b22-15-", "smiles": "Oc1ccc(cc1)c2nn(cc2\\C=C\\3/SC(=O)N(C3=O)c4ccccc4)c5ccccc5"}, {"compound_id": 3236453, "pref_name": "4,4-BIS((4-(BIS(2-HYDROXYETHYL)AMINO)-6-((4-SULPHOPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)STILBENE-2,2-DISULPHONIC ACID, SODIUM SALT, COMPOUND WITH 2,2-IMINODIETHANOL", "inchikey": "HHXYJCSELSEKOM-JGMWHDQESA-J", "inchi": "InChI=1S/C40H44N12O16S4.C4H11NO2.4Na/c53-19-15-51(16-20-54)39-47-35(41-27-7-11-31(12-8-27)69(57,58)59)45-37(49-39)43-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-9-13-32(14-10-28)70(60,61)62;6-3-1-5-2-4-7;;;;/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50);5-7H,1-4H2;;;;/q;;4*+1/p-4/b2-1+;;;;;", "smiles": "[Na+].[Na+].[Na+].[Na+].OCCNCCO.OCCN(CCO)C1=NC(NC2=CC=C(C=C2)S([O-])(=O)=O)=NC(NC2=CC(=C(C=CC3=C(C=C(NC4=NC(=NC(NC5=CC=C(C=C5)S([O-])(=O)=O)=N4)N(CCO)CCO)C=C3)S([O-])(=O)=O)C=C2)S([O-])(=O)=O)=N1"}, {"compound_id": 3261151, "pref_name": "2-AMINO-1-ETHYL-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE", "inchikey": "LCDGAYYHFKVEAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3O/c1-2-8-3-4(9)7-5(8)6/h2-3H2,1H3,(H2,6,7,9)", "smiles": "CCN1CC(=O)N=C1N"}, {"compound_id": 3217335, "pref_name": "BISFENAZONE", "inchikey": "RFNCZJLUTNSBIV-WNAAXNPUSA-N", "inchi": "InChI=1S/C25H29N5O2/c1-17(2)22-21(28(5)29(24(22)31)19-12-8-6-9-13-19)16-26-23-18(3)27(4)30(25(23)32)20-14-10-7-11-15-20/h6-15,17-18H,16H2,1-5H3/b26-23+", "smiles": "CC(C)C1=C(CNC2=C(C)N(C)N(C2=O)c3ccccc3)N(C)N(C1=O)c4ccccc4"}, {"compound_id": 3248204, "pref_name": "SULFONYL UREA", "inchikey": "NRCPVGIMMWPWGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)", "smiles": "NC(=O)N[S](=O)(=O)NC(N)=O"}, {"compound_id": 3260950, "pref_name": "5-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(1-SULPHO-2-NAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "OOLXNSHBCINPEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H14Cl2N6O10S3/c24-21-27-22(25)29-23(28-21)26-15-9-12(42(33,34)35)7-11-8-16(43(36,37)38)18(19(32)17(11)15)31-30-14-6-5-10-3-1-2-4-13(10)20(14)44(39,40)41/h1-9,32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,26,27,28,29)", "smiles": "O=S(=O)(O)C1=CC=2C=C(C(N=NC=3C=CC=4C=CC=CC4C3S(=O)(=O)O)=C(O)C2C(=C1)NC=5N=C(Cl)N=C(Cl)N5)S(=O)(=O)O"}, {"compound_id": 3195554, "pref_name": "ISOOCTYL 3-MERCAPTOPROPIONATE", "inchikey": "ZHUWXKIPGGZNJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2S/c1-10(2)6-4-3-5-8-13-11(12)7-9-14/h10,14H,3-9H2,1-2H3", "smiles": "CC(C)CCCCCOC(=O)CCS"}, {"compound_id": 3228525, "pref_name": "2',3,4-TRICHLOROBIPHENYL (PCB 33)", "inchikey": "RIMXLXBUOQMDHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3/c13-10-4-2-1-3-9(10)8-5-6-11(14)12(15)7-8/h1-7H", "smiles": "ClC1=C(Cl)C=C(C=C1)C1=C(Cl)C=CC=C1"}, {"compound_id": 3249068, "pref_name": "N-[2-[(3-AMINO-3-OXOPROPYL)STEAROYLAMINO]ETHYL]-N-[2-(STEAROYLAMINO)ETHYL]STEARAMIDE MONOACETATE", "inchikey": "QZTKVNZEYYUVGL-UHFFFAOYSA-N", "inchi": "InChI=1/C61H120N4O4.C2H4O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-59(67)63-53-55-65(61(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)57-56-64(54-52-58(62)66)60(68)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-2(3)4/h4-57H2,1-3H3,(H2,62,66)(H,63,67);1H3,(H,3,4)", "smiles": "O=C(O)C.O=C(N)CCN(C(=O)CCCCCCCCCCCCCCCCC)CCN(C(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3242385, "pref_name": "ISOPENTYL HEXANOATE", "inchikey": "LDSKHRQOZJYTFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-4-6-7-9-11(12)13-10(3)8-5-2/h10H,4-9H2,1-3H3", "smiles": "CCCCCC(=O)OC(C)CCC"}, {"compound_id": 3459297, "pref_name": "4,6-BIS(4-FLUOROPHENYL)-2-PHENYL-1,2-DIHYDRO-3H-INDAZOL-3-ONE", "inchikey": "CJOTYGVLFYLXTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16F2N2O/c26-19-10-6-16(7-11-19)18-14-22(17-8-12-20(27)13-9-17)24-23(15-18)28-29(25(24)30)21-4-2-1-3-5-21/h1-15,28H", "smiles": "Fc1ccc(cc1)c2cc3NN(C(=O)c3c(c2)c4ccc(F)cc4)c5ccccc5"}, {"compound_id": 3232020, "pref_name": "3,4-EPOXYHEXANOL", "inchikey": "STHLKDCSDYFCCW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-2-5-6(8-5)3-4-7/h5-7H,2-4H2,1H3", "smiles": "OCCC1OC1CC"}, {"compound_id": 3228937, "pref_name": "ETHYL SUCCINYLSUCCINATE", "inchikey": "KSKWGMNRWCYVAT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7-8H,3-6H2,1-2H3", "smiles": "O=C(OCC)C1C(=O)CC(C(=O)OCC)C(=O)C1"}, {"compound_id": 3251205, "pref_name": "2,2'-((1,1'-BIPHENYL)-4,4'-DIYLBIS(OXY))BISETHANOL", "inchikey": "XUWHBHOYULRMIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O4/c17-9-11-19-15-5-1-13(2-6-15)14-3-7-16(8-4-14)20-12-10-18/h1-8,17-18H,9-12H2", "smiles": "OCCOc1ccc(cc1)c1ccc(OCCO)cc1"}, {"compound_id": 3259523, "pref_name": "4-(1-NAPHTHOXY)-3-HYDROXYBUTYRAMIDE OXIME HYDROCHLORIDE", "inchikey": "BYGYSAVSVZGUIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14,17H,8-9,15H2", "smiles": "[Cl-].[NH3+]C(CC(O)COc1cccc2ccccc12)=N/O"}, {"compound_id": 3431291, "pref_name": "HYDROXYTOLUIC ACID", "inchikey": "WHSXTWFYRGOBGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)", "smiles": "Cc1cccc(C(=O)O)c1O"}, {"compound_id": 3221638, "pref_name": "2-METHYL-1,3-DIOXANE", "inchikey": "HDGHQFQMWUTHKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3", "smiles": "CC1OCCCO1"}, {"compound_id": 2323677, "pref_name": "GENZ-644282", "inchikey": "BAORCAMWLWRZQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O5/c1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26/h6-10,23H,4-5,11H2,1-3H3", "smiles": "CNCCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4"}, {"compound_id": 3251042, "pref_name": "2-CYCLOHEXYLPIPERIDINE", "inchikey": "DNXQKSGKSCAEIY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h10-12H,1-9H2", "smiles": "N1CCCCC1C2CCCCC2"}, {"compound_id": 3459327, "pref_name": "N-METHYL-5-PHENYL-N-(2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-4-YL)ETHYL)PENTAN-1-AMINE TRIHYDROBROMIDE", "inchikey": "ICCDZPPAJKTZAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38N4S.3BrH/c1-3-14-27-17-19-28(20-18-27)24-25-23(21-29-24)13-16-26(2)15-9-5-8-12-22-10-6-4-7-11-22;;;/h4,6-7,10-11,21H,3,5,8-9,12-20H2,1-2H3;3*1H", "smiles": "Br.Br.Br.CCCN1CCN(CC1)c2nc(CCN(C)CCCCCc3ccccc3)cs2"}, {"compound_id": 3235902, "pref_name": "1-METHYLXANTHINE", "inchikey": "MVOYJPOZRLFTCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)", "smiles": "Cn1c(=O)[nH]c2nc[nH]c2c1=O"}, {"compound_id": 3242149, "pref_name": "4-[[2-[(4-CHLORO-2-NITROPHENYL)AZO]-1,3-DIOXOBUTYL]AMINO]BENZENESULPHONIC ACID", "inchikey": "WFQXPEDWIWMDBN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13ClN4O7S/c1-9(22)15(20-19-13-7-2-10(17)8-14(13)21(24)25)16(23)18-11-3-5-12(6-4-11)29(26,27)28/h2-8,15H,1H3,(H,18,23)(H,26,27,28)", "smiles": "O=C(NC1=CC=C(C=C1)S(=O)(=O)O)C(N=NC2=CC=C(Cl)C=C2[N+](=O)[O-])C(=O)C"}, {"compound_id": 3238881, "pref_name": "LEAD DIAZIDE", "inchikey": "ISEQAARZRCDNJH-UHFFFAOYSA-N", "inchi": "InChI=1/2N3.Pb.2H/c2*1-3-2;;;/q2*-1;+4;;/r2N3.H2Pb/c2*1-3-2;/h;;1H2/q2*-1;+4", "smiles": "[Pb+2].[N-]=[N+]=[N-].[N-]=[N+]=[N-]"}, {"compound_id": 3237412, "pref_name": "4-AMINO-N,N-DIMETHYLBENZYLAMINE", "inchikey": "NNCCQALFJIMRKB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2/c1-11(2)7-8-3-5-9(10)6-4-8/h3-6H,7,10H2,1-2H3", "smiles": "NC1=CC=C(C=C1)CN(C)C"}, {"compound_id": 3214691, "pref_name": "4-[[2,5-DIMETHYL-4-[(4-NITROPHENYL)AZO]PHENYL]AZO]-O-CRESOL", "inchikey": "KTTUCENEGBNGPD-UHFFFAOYSA-N", "inchi": "InChI=1/C21H19N5O3/c1-13-12-20(25-23-17-6-9-21(27)15(3)10-17)14(2)11-19(13)24-22-16-4-7-18(8-5-16)26(28)29/h4-12,27H,1-3H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC=2C=C(C(N=NC3=CC=C(O)C(=C3)C)=CC2C)C)C=C1"}, {"compound_id": 2127403, "pref_name": "MK-3281", "inchikey": "YQUCBFIQSJVCOR-JOCHJYFZSA-N", "inchi": "InChI=1S/C29H37N3O3/c1-30(2)15-16-31(3)22-18-32-25-17-21(29(33)34)13-14-23(25)27(20-9-5-4-6-10-20)28(32)24-11-7-8-12-26(24)35-19-22/h7-8,11-14,17,20,22H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1", "smiles": "CN(C)CCN(C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1"}, {"compound_id": 3262290, "pref_name": "SODIUM 5-(CARBAMOYLHYDRAZONO)-2,3,5,6-TETRAHYDRO-1-METHYL-6-OXO-1H-INDOLE-2-SULPHONATE", "inchikey": "HLFCZZKCHVSOAP-UHFFFAOYSA-M", "inchi": "InChI=1/C10H12N4O5S.Na/c1-14-7-4-8(15)6(12-13-10(11)16)2-5(7)3-9(14)20(17,18)19;/h2,4,9H,3H2,1H3,(H3,11,13,16)(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=C(N)NN=C1C=C2C(=CC1=O)N(C)C(C2)S(=O)(=O)[O-]"}, {"compound_id": 3198297, "pref_name": "METHYL 2-ACETYL-5-OXOHEXANOATE", "inchikey": "XMLGBZPOJUOGOO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O4/c1-6(10)4-5-8(7(2)11)9(12)13-3/h8H,4-5H2,1-3H3", "smiles": "O=C(OC)C(C(=O)C)CCC(=O)C"}, {"compound_id": 3234528, "pref_name": "2,4-PYRIDINEDICARBOXYLIC ACID, DIETHYL ESTER", "inchikey": "MUUDQLHCIAOWPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-3-15-10(13)8-5-6-12-9(7-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3", "smiles": "CCOC(=O)c1ccnc(c1)C(=O)OCC"}, {"compound_id": 3202510, "pref_name": "7-AZAFLUORANTHENE", "inchikey": "XJWJTIKXJYAHBE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H9N/c1-4-10-5-2-7-13-14(10)11(6-1)12-8-3-9-16-15(12)13/h1-9H", "smiles": "N1=CC=CC2=C1C=3C=CC=C4C=CC=C2C43"}, {"compound_id": 3262235, "pref_name": "LF 08-0299", "inchikey": "LVBMFPUTQOHXQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37N7O3/c18-8-7-10-21-9-5-6-13-24-17(26)27-14-15(25)22-11-3-1-2-4-12-23-16(19)20/h21H,1-14,18H2,(H,22,25)(H,24,26)(H4,19,20,23)", "smiles": "NCCCNCCCCNC(=O)OCC(=O)NCCCCCCN=C(N)N"}, {"compound_id": 3239663, "pref_name": "CHLOROPHENYL 2-NITROBENZENESULPHONATE", "inchikey": "XSSJOUMWWSBEKI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8ClNO5S/c13-9-5-1-3-7-11(9)19-20(17,18)12-8-4-2-6-10(12)14(15)16/h1-8H", "smiles": "O=[N+]([O-])C=1C=CC=CC1S(=O)(=O)OC=2C=CC=CC2Cl"}, {"compound_id": 3194966, "pref_name": "2,5-DIMETHOXY-4-(4-NITROPHENYLAZO)ANILINE", "inchikey": "KBJGBAOGDZOYIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N4O4/c1-21-13-8-12(14(22-2)7-11(13)15)17-16-9-3-5-10(6-4-9)18(19)20/h3-8H,15H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC=2C=C(OC)C(N)=CC2OC)C=C1"}, {"compound_id": 3453148, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-BROMOPHENYLAMINO)-1,4,6,7,8-PENTAHYDRO QUINOLINE-3-CARBOXYLATE", "inchikey": "GGVJYRJHIVAELF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28BrClN4O3/c1-4-38-28(37)25-23(19-13-16-7-5-6-8-20(16)33-26(19)31)24-21(14-29(2,3)15-22(24)36)35(27(25)32)34-18-11-9-17(30)10-12-18/h5-13,23,34H,4,14-15,32H2,1-3H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(Br)cc2)C3=C(C1c4cc5ccccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3443743, "pref_name": "2-(2,6-DIBROMOPHENOXY)-N-METHYLETHANAMINE OXALATE", "inchikey": "LRBAMKNCHIEIFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Br2NO.C2H2O4/c1-12-5-6-13-9-7(10)3-2-4-8(9)11;3-1(4)2(5)6/h2-4,12H,5-6H2,1H3;(H,3,4)(H,5,6)", "smiles": "CNCCOc1c(Br)cccc1Br.OC(=O)C(=O)O"}, {"compound_id": 3259348, "pref_name": "PERFLUORO(2-(2-PROPOXYPROPOXY)-1H,1H-PROPAN-1-OL)", "inchikey": "URIUSGOUQUQAMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3F17O3/c10-2(1-27,5(14,15)16)28-9(25,26)4(13,7(20,21)22)29-8(23,24)3(11,12)6(17,18)19/h27H,1H2", "smiles": "OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3458659, "pref_name": "1,3-DIMETHOXY-2-METHYLANTHRAQUINONE", "inchikey": "GFEPHBKJTZSEJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O4/c1-9-13(20-2)8-12-14(17(9)21-3)16(19)11-7-5-4-6-10(11)15(12)18/h4-8H,1-3H3", "smiles": "COc1cc2C(=O)c3ccccc3C(=O)c2c(OC)c1C"}, {"compound_id": 3443965, "pref_name": "N-(5-(ETHYLSULFONYL)-1,3,4-THIADIAZOL-2-YL)QUINOLINE-4-CARBOXAMIDE", "inchikey": "CQMWHPQCBIFRAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O3S2/c1-2-23(20,21)14-18-17-13(22-14)16-12(19)10-7-8-15-11-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H,16,17,19)", "smiles": "CCS(=O)(=O)c1nnc(NC(=O)c2ccnc3ccccc23)s1"}, {"compound_id": 3206594, "pref_name": "AMYL ISOTHIOCYANATE", "inchikey": "SGHJUJBYMSVAJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3", "smiles": "CCCCCN=C=S"}, {"compound_id": 3260686, "pref_name": "3,5,5-TRIMETHYLHEXYL NONAN-1-OATE", "inchikey": "HSAPRRNIACHOPX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O2/c1-6-7-8-9-10-11-12-17(19)20-14-13-16(2)15-18(3,4)5/h16H,6-15H2,1-5H3", "smiles": "O=C(OCCC(C)CC(C)(C)C)CCCCCCCC"}, {"compound_id": 3210042, "pref_name": "QUINAPRILAT", "inchikey": "FLSLEGPOVLMJMN-YSSFQJQWSA-N", "inchi": "InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1", "smiles": "C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O"}, {"compound_id": 3250778, "pref_name": "DINONYL FUMARATE", "inchikey": "PQJYOOFQDXGDDS-ISLYRVAYSA-N", "inchi": "InChI=1/C22H40O4/c1-3-5-7-9-11-13-15-19-25-21(23)17-18-22(24)26-20-16-14-12-10-8-6-4-2/h17-18H,3-16,19-20H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCC"}, {"compound_id": 3207783, "pref_name": "5-BROMO-4,4,5,5-TETRAFLUOROPENTANOIC ACID", "inchikey": "OIIFPRVLJLLMOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5BrF4O2/c6-5(9,10)4(7,8)2-1-3(11)12/h1-2H2,(H,11,12)", "smiles": "OC(=O)CCC(F)(F)C(F)(F)Br"}, {"compound_id": 3455081, "pref_name": "2-CHLORO-N-METHYL-N-(2-(METHYLAMINO)PHENYL)ACETAMIDE", "inchikey": "KGVYNNNRGARFHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O/c1-12-8-5-3-4-6-9(8)13(2)10(14)7-11/h3-6,12H,7H2,1-2H3", "smiles": "CNc1ccccc1N(C)C(=O)CCl"}, {"compound_id": 3246160, "pref_name": "FAMPHUR OXON", "inchikey": "SGSHKKZZKAZVCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16NO6PS/c1-11(2)19(13,14)10-7-5-9(6-8-10)17-18(12,15-3)16-4/h5-8H,1-4H3", "smiles": "CO[P](=O)(OC)Oc1ccc(cc1)[S](=O)(=O)N(C)C"}, {"compound_id": 3238001, "pref_name": "7(S)-HYDROXY-16(R)-METHYL-10-PHENYL-24-OXA[14]CYTOCHALASA-6(12),13(E),21(E)-TRIENE-1,20,23-TRIONE", "inchikey": "ZMAODHOXRBLOQO-UHFFFAOYSA-N", "inchi": "InChI=1/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)", "smiles": "O=C1OC23C(=O)NC(CC=4C=CC=CC4)C3C(C(=C)C(O)C2C=CCC(C)CCCC(=O)C=C1)C"}, {"compound_id": 3247178, "pref_name": "ETHYL 3-[[5-(ACETYLAMINO)-4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-2-METHOXYPHENYL]AMINO]BUTYRATE", "inchikey": "MTGXPEMQXFZOQS-UHFFFAOYSA-N", "inchi": "InChI=1/C21H23BrN6O8/c1-5-36-20(30)6-11(2)23-17-9-15(24-12(3)29)16(10-19(17)35-4)25-26-21-14(22)7-13(27(31)32)8-18(21)28(33)34/h7-11,23H,5-6H2,1-4H3,(H,24,29)", "smiles": "O=C(OCC)CC(NC1=CC(NC(=O)C)=C(N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=C1OC)C"}, {"compound_id": 3224149, "pref_name": "(Z)-11-HEXADECENYL ACETATE", "inchikey": "BTKXLQSCEOHKTF-SREVYHEPSA-N", "inchi": "InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3/b7-6-", "smiles": "CCCC/C=CCCCCCCCCCCOC(=O)C"}, {"compound_id": 3433617, "pref_name": "(+/-)-TRANS-7-BROMO-8-HYDROXY-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "KHADWIKIDCQYSF-VWDOSNQTSA-N", "inchi": "InChI=1S/C8H11BrO3/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h4-7,10H,1-3H2/t4-,5-,6+,7+/m0/s1", "smiles": "O[C@@H]1C[C@H]2[C@H](COC2=O)C[C@H]1Br"}, {"compound_id": 3225739, "pref_name": "6-(TRIFLUOROMETHYL)PYRIDIN-2-OL", "inchikey": "XXRUAAOADAPPII-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4F3NO/c7-6(8,9)4-2-1-3-5(11)10-4/h1-3H,(H,10,11)", "smiles": "FC(F)(F)c1cccc(=O)[nH]1"}, {"compound_id": 3446265, "pref_name": "3-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZIN-2(4H)-YL)PHENYL)-1-(P-TOLYL)PROP-2-EN-1-ONE", "inchikey": "SJSHEQCBPOKKTG-SFQUDFHCSA-N", "inchi": "InChI=1S/C27H23N3O3S/c1-18-8-13-21(14-9-18)24(31)17-12-20-10-15-22(16-11-20)30-19(2)27-26(28-30)23-6-4-5-7-25(23)34(32,33)29(27)3/h4-17H,1-3H3/b17-12+", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(\\C=C\\C(=O)c5ccc(C)cc5)cc4"}, {"compound_id": 3437945, "pref_name": "6-FLUORO-3-(3-NITROBENZYL)-2-(3-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "SNUUFUDMLUPTRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13FN2O6/c23-15-7-8-20-18(12-15)21(26)19(10-13-3-1-5-16(9-13)24(27)28)22(31-20)14-4-2-6-17(11-14)25(29)30/h1-9,11-12H,10H2", "smiles": "[O-][N+](=O)c1cccc(CC2=C(Oc3ccc(F)cc3C2=O)c4cccc(c4)[N+](=O)[O-])c1"}, {"compound_id": 3198447, "pref_name": "1-(CYCLOHEXYLAMINO)-4-((4-ETHOXYPHENYL)AMINO)ANTHRAQUINONE", "inchikey": "PRZSLFLPSHUQRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N2O3/c1-2-33-20-14-12-19(13-15-20)30-24-17-16-23(29-18-8-4-3-5-9-18)25-26(24)28(32)22-11-7-6-10-21(22)27(25)31/h6-7,10-18,29-30H,2-5,8-9H2,1H3", "smiles": "CCOc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(NC3CCCCC3)cc2)cc1"}, {"compound_id": 3222456, "pref_name": "MORPHOLINE, 2,2,3,3,5,5,6,6-OCTAFLUORO-4-(PENTAFLUOROETHYL)-", "inchikey": "BMPMIPFMFUBMNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F13NO/c7-1(8,9)2(10,11)20-3(12,13)5(16,17)21-6(18,19)4(20,14)15", "smiles": "FC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F"}, {"compound_id": 3212173, "pref_name": "(2S,3S,4S,5R)-6-[6-[(1S)-1-CARBOXYETHYL]NAPHTHALEN-2-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "BFGOTVVWSNGSME-JSKICXPDSA-N", "inchi": "InChI=1S/C19H20O9/c1-8(17(23)24)9-2-3-11-7-12(5-4-10(11)6-9)27-19-15(22)13(20)14(21)16(28-19)18(25)26/h2-8,13-16,19-22H,1H3,(H,23,24)(H,25,26)/t8-,13-,14-,15+,16-,19?/m0/s1", "smiles": "C[C@@H](c1ccc2cc(ccc2c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C(=O)O"}, {"compound_id": 3429886, "pref_name": "(E)-1-(3-HYDROXYPHENYL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "HCODGRNWIHKGNS-JXMROGBWSA-N", "inchi": "InChI=1S/C16H14O3/c1-19-15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(17)11-13/h2-11,17H,1H3/b10-7+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccc(O)c2)cc1"}, {"compound_id": 3258826, "pref_name": "2,3,5,6-TETRABROMO-P-XYLENE", "inchikey": "RXKOKVQKECXYOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3", "smiles": "Cc1c(Br)c(Br)c(C)c(Br)c1Br"}, {"compound_id": 3242433, "pref_name": "4-ISOBUTYLPHENOL", "inchikey": "GDEHXPCZWFXRKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8,11H,7H2,1-2H3", "smiles": "CC(C)Cc1ccc(O)cc1"}, {"compound_id": 3197499, "pref_name": "4'-(DIMETHYLAMINO)-2'-HYDROXYCHALCONE", "inchikey": "AAGLVZPFFWULCV-DHZHZOJOSA-N", "inchi": "InChI=1/C17H17NO2/c1-18(2)14-9-10-15(17(20)12-14)16(19)11-8-13-6-4-3-5-7-13/h3-12,20H,1-2H3", "smiles": "O=C(C=CC=1C=CC=CC1)C2=CC=C(C=C2O)N(C)C"}, {"compound_id": 3255128, "pref_name": "(3S,6S,9S,12S,15R,18R,21S,24R,30R)-30-ETHYL-33-[(E,1R,2R)-1-HYDROXY-2-METHYLHEX-4-ENYL]-9-(2-HYDROXY-2-METHYLPROPYL)-1,4,7,10,12,15,19,25,28-NONAMETHYL-6,18,24-TRIS(2-METHYLPROPYL)-3,21-DI(PROPAN-2-YL)-1,4,7,10,13,16,19,22,25,28,31-UNDECAZACYCLOTRITRIACONTANE-2,5,8,11,14,17,20,23,26,29,32-UNDECONE", "inchikey": "ODPRYBDBGFBROY-WMKIRNDFSA-N", "inchi": "InChI=1S/C62H111N11O13/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)43(29-34(3)4)54(78)66-48(37(9)10)60(84)69(20)44(30-35(5)6)53(77)63-40(14)52(76)64-41(15)56(80)71(22)46(32-62(16,17)86)59(83)70(21)45(31-36(7)8)58(82)72(23)49(38(11)12)61(85)73(50)24/h25,27,34-46,48-51,75,86H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t39-,40-,41+,42-,43-,44-,45+,46+,48+,49+,50?,51-/m1/s1", "smiles": "C/C=C/C[C@@H](C)[C@H](C1C(=N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=N[C@H](C)C(=N[C@@H](C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C)O)O)O)O)O"}, {"compound_id": 3230718, "pref_name": "1,3,6,9-TETRACHLORODIBENZOFURAN", "inchikey": "NJQQZRLWVLWNGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-3-8(16)10-9(4-5)17-12-7(15)2-1-6(14)11(10)12/h1-4H", "smiles": "ClC1=CC(Cl)=C2C(OC3=C(Cl)C=CC(Cl)=C23)=C1"}, {"compound_id": 3429020, "pref_name": "ETHYL 4-(4-AMINO-7-PHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)BENZOATE ", "inchikey": "KPNHRZBBKFZVMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N4O2/c1-2-27-21(26)15-10-8-14(9-11-15)17-12-25(16-6-4-3-5-7-16)20-18(17)19(22)23-13-24-20/h3-13H,2H2,1H3,(H2,22,23,24)", "smiles": "CCOC(=O)c1ccc(cc1)c2cn(c3ccccc3)c4ncnc(N)c24"}, {"compound_id": 3259883, "pref_name": "(4-METHOXYBUTYLIDENE)CYCLOHEXANE", "inchikey": "VALMDEDTYYMWAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-12-10-6-5-9-11-7-3-2-4-8-11/h9H,2-8,10H2,1H3", "smiles": "COCCC[CH]=[C]1CC[CH2]CC1"}, {"compound_id": 3224141, "pref_name": "BUTYL 5-OXOCYCLOPENT-1-ENE-1-HEPTANOATE", "inchikey": "IQOYCLGKUZQIQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O3/c1-2-3-13-19-16(18)12-7-5-4-6-9-14-10-8-11-15(14)17/h10H,2-9,11-13H2,1H3", "smiles": "CCCCOC(=O)CCCCCCC1=CCCC1=O"}, {"compound_id": 3256979, "pref_name": "3-METHYL-4-METHYLENEHEXANE", "inchikey": "YXLCVBVDFKWWRW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16/c1-5-7(3)8(4)6-2/h8H,3,5-6H2,1-2,4H3", "smiles": "C=C(CC)C(C)CC"}, {"compound_id": 3227959, "pref_name": "C16 ALCOHOL, PREDOMINATELY LINEAR 22 EO", "inchikey": "XQAJFZCNJMFEBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C60H122O23/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-62-19-21-64-23-25-66-27-29-68-31-33-70-35-37-72-39-41-74-43-45-76-47-49-78-51-53-80-55-57-82-59-60-83-58-56-81-54-52-79-50-48-77-46-44-75-42-40-73-38-36-71-34-32-69-30-28-67-26-24-65-22-20-63-18-16-61/h61H,2-60H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3260208, "pref_name": "BENZOIC ACID, 2-CHLORO-5-[(METHYLAMINO)SULFONYL]-", "inchikey": "RULGDFLFEUYACU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO4S/c1-10-15(13,14)5-2-3-7(9)6(4-5)8(11)12/h2-4,10H,1H3,(H,11,12)", "smiles": "CNS(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1"}, {"compound_id": 3455595, "pref_name": "1-ISOBUTYL-5-(3-PHENOXYPHENYL)IMIDAZOLE", "inchikey": "FIQHDRSFNOCIAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O/c1-15(2)13-21-14-20-12-19(21)16-7-6-10-18(11-16)22-17-8-4-3-5-9-17/h3-12,14-15H,13H2,1-2H3", "smiles": "CC(C)Cn1cncc1c2cccc(Oc3ccccc3)c2"}, {"compound_id": 3261222, "pref_name": "(1S-CIS)-1-(2,2,6-TRIMETHYLCYCLOHEXYL)ETHANONE", "inchikey": "LGEFCQRTSXYJAD-WCBMZHEXSA-N", "inchi": "InChI=1S/C11H20O/c1-8-6-5-7-11(3,4)10(8)9(2)12/h8,10H,5-7H2,1-4H3/t8-,10+/m0/s1", "smiles": "C[C@H]1CCCC(C)(C)[C@H]1C(C)=O"}, {"compound_id": 3229895, "pref_name": "2,4-DIFLUOROBENZYL ALCOHOL", "inchikey": "NIJZBWHOHNWJBX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2", "smiles": "FC1=CC=C(C(F)=C1)CO"}, {"compound_id": 3434948, "pref_name": "1-(3-CHLOROPYRIDIN-2-YL)-N-((2-METHYL-6-(PROPYLCARBAMOYL)PHENYL)CARBAMOYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "YMIDLKKMBGDAMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClF3N6O3/c1-3-9-28-19(33)13-7-4-6-12(2)17(13)29-21(35)30-20(34)15-11-16(22(24,25)26)31-32(15)18-14(23)8-5-10-27-18/h4-8,10-11H,3,9H2,1-2H3,(H,28,33)(H2,29,30,34,35)", "smiles": "CCCNC(=O)c1cccc(C)c1NC(=O)NC(=O)c2cc(nn2c3ncccc3Cl)C(F)(F)F"}, {"compound_id": 3237242, "pref_name": "[R(R*,R*)]-2,3-DIMETHOXY-N,N,N'N'-TETRAMETHYLBUTANE-1,4-DIAMINE", "inchikey": "VYQCQNCBTMHEFI-NXEZZACHSA-N", "inchi": "InChI=1S/C10H24N2O2/c1-11(2)7-9(13-5)10(14-6)8-12(3)4/h9-10H,7-8H2,1-6H3/t9-,10-/m1/s1", "smiles": "CO[C@H](C[NH+](C)C)[C@@H](C[NH+](C)C)OC"}, {"compound_id": 3256312, "pref_name": "HEXEDINE", "inchikey": "MSJBLPVXRJMJSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45N3/c1-6-10-12-20(8-3)14-23-16-22(5)17-24(19-25(22)18-23)15-21(9-4)13-11-7-2/h20-21H,6-19H2,1-5H3", "smiles": "CCCCC(CC)CN1CN2CN(CC(CC)CCCC)CC2(C)C1"}, {"compound_id": 3237920, "pref_name": "1-PROPANESULFONIC ACID, 3-CHLORO-2-HYDROXY-, MONOSODIUM SALT, REACTION PRODUCTS WITH (Z)-2-(8-HEPTADECENYL)-4,5-DIHYDRO-1H-IMIDAZOLE-1-ETHANOL", "inchikey": "DUBMDSWYBNNLDT-GQCTYLIASA-N", "inchi": "InChI=1S/C22H42N2O/c1-3-5-7-9-10-12-14-16-21(15-13-11-8-6-4-2)22-23-17-18-24(22)19-20-25/h4,6,21,25H,3,5,7-20H2,1-2H3/b6-4+", "smiles": "[Na+].CCCCCCCCCC(CCCCC=CC)C1=NCCN1CCO.OC(CCl)C[S]([O-])(=O)=O"}, {"compound_id": 3443952, "pref_name": "2-(ETHYLSULFONYL)-5-(2-METHYLQUINOLIN-4-YL)-1,3,4-OXADIAZOLE", "inchikey": "VEAOGAURSNZRSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O3S/c1-3-21(18,19)14-17-16-13(20-14)11-8-9(2)15-12-7-5-4-6-10(11)12/h4-8H,3H2,1-2H3", "smiles": "CCS(=O)(=O)c1oc(nn1)c2cc(C)nc3ccccc23"}, {"compound_id": 3198338, "pref_name": "3-[1-(2,3-DICHLOROPHENYL)ETHYLIDENE]CARBAZAMIDINE", "inchikey": "MLWONQDCGJOILV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10Cl2N4/c1-5(14-15-9(12)13)6-3-2-4-7(10)8(6)11/h2-4H,1H3,(H4,12,13,15)", "smiles": "ClC1=CC=CC(=C1Cl)C(=NNC(=N)N)C"}, {"compound_id": 3261291, "pref_name": "3,5-BIS(TRIFLUOROMETHYL)BENZOPHENONE", "inchikey": "QETSMUIBVUASOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H8F6O/c16-14(17,18)11-6-10(7-12(8-11)15(19,20)21)13(22)9-4-2-1-3-5-9/h1-8H", "smiles": "O=C(C=1C=CC=CC1)C=2C=C(C=C(C2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3437740, "pref_name": "2-DIETHYLAMINO-N-[5-(4-METHOXYBENZYL)-[1,3,4]THIADIAZOL-2-YL]ACETAMIDE", "inchikey": "UREGGCQEISUYSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4O2S/c1-4-20(5-2)11-14(21)17-16-19-18-15(23-16)10-12-6-8-13(22-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,17,19,21)", "smiles": "CCN(CC)CC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1"}, {"compound_id": 3239839, "pref_name": "DIMETHYL (R)-[2-ACETYL-3-[(1-PHENYLETHYL)AMINO]PENT-2-ENEDIOATE", "inchikey": "XRYUIRFMEWIEPL-JXAWBTAJSA-N", "inchi": "InChI=1S/C17H21NO5/c1-11(13-8-6-5-7-9-13)18-14(10-15(20)22-3)16(12(2)19)17(21)23-4/h5-9,11,16H,10H2,1-4H3/b18-14-", "smiles": "COC(=O)CC(NC(C)c1ccccc1)=C(C(C)=O)/C(=O)OC"}, {"compound_id": 3205697, "pref_name": "DODECYL HYDROGEN PHTHALATE", "inchikey": "WGQVJOPQTOUKDI-UHFFFAOYSA-N", "inchi": "InChI=1/C20H30O4/c1-2-3-4-5-6-7-8-9-10-13-16-24-20(23)18-15-12-11-14-17(18)19(21)22/h11-12,14-15H,2-10,13,16H2,1H3,(H,21,22)", "smiles": "O=C(O)C=1C=CC=CC1C(=O)OCCCCCCCCCCCC"}, {"compound_id": 3451078, "pref_name": "N-(4-METHOXYBENZYL)DODECANAMIDE", "inchikey": "WDHAJWLGETWVKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33NO2/c1-3-4-5-6-7-8-9-10-11-12-20(22)21-17-18-13-15-19(23-2)16-14-18/h13-16H,3-12,17H2,1-2H3,(H,21,22)", "smiles": "CCCCCCCCCCCC(=O)NCc1ccc(OC)cc1"}, {"compound_id": 3208383, "pref_name": "3,6,9,12,15,18,21,24,27,30,33-UNDECAOXAHEXATETRACONTAN-1-OL", "inchikey": "RDGFGDRHKNYSER-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3456257, "pref_name": "2-AMINO-6-ISOPROPYL-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "GECVFTJLNZTVTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3/c1-6(2)7-3-4-9-8(5-7)11(16)10(12(14)17)13(15)18-9/h3-6H,15H2,1-2H3,(H2,14,17)", "smiles": "CC(C)c1ccc2OC(=C(C(=O)N)C(=O)c2c1)N"}, {"compound_id": 3258432, "pref_name": "TRIPHENYLSTIBINE", "inchikey": "HVYVMSPIJIWUNA-UHFFFAOYSA-N", "inchi": "InChI=1/3C6H5.Sb/c3*1-2-4-6-5-3-1;/h3*1-5H;/rC18H15Sb/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "c1ccc(cc1)[Sb](c2ccccc2)c3ccccc3"}, {"compound_id": 2127104, "pref_name": "KP-1461", "inchikey": "SZWIAFVYPPMZML-YNEHKIRRSA-N", "inchi": "InChI=1S/C16H28N4O6/c1-2-3-4-5-6-7-25-16(24)19-14-17-10-20(15(23)18-14)13-8-11(22)12(9-21)26-13/h11-13,21-22H,2-10H2,1H3,(H2,17,18,19,23,24)/t11-,12+,13+/m0/s1", "smiles": "CCCCCCCOC(=O)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)CN1"}, {"compound_id": 3440972, "pref_name": "13-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "FEQTYSUQJJQJGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4O/c1-7-10-8-4-2-3-5-9(8)17-11(7)16-12(15-10)14-6-13/h2-5,7,10-11H,1H3,(H2,14,15,16)", "smiles": "CC1C2N\\C(=N/C#N)\\NC1c3ccccc3O2"}, {"compound_id": 3241448, "pref_name": "4-METHYL-3-NITROANILINE", "inchikey": "GDIIPKWHAQGCJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3", "smiles": "Cc1ccc(N)cc1N(=O)=O"}, {"compound_id": 3208276, "pref_name": "CLAVOLONINE", "inchikey": "LBISDCPXNBKNSN-SWTKMSQOSA-N", "smiles": "C[C@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3C(=O)C[C@@H]4[C@@H]1O"}, {"compound_id": 3451483, "pref_name": "RAC-(5-(3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "FAJJCWKCYYLOKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22ClN5O/c31-24-13-11-22(12-14-24)29-26(20-35(34-29)25-9-5-2-6-10-25)28-19-27(21-7-3-1-4-8-21)33-36(28)30(37)23-15-17-32-18-16-23/h1-18,20,28H,19H2", "smiles": "Clc1ccc(cc1)c2nn(cc2C3CC(=NN3C(=O)c4ccncc4)c5ccccc5)c6ccccc6"}, {"compound_id": 3210993, "pref_name": "LITHIUM 1-(2-AMINOETHYL) 2-DODECENYLSUCCINATE", "inchikey": "FXXUTCWAEPIWDE-UHFFFAOYSA-M", "inchi": "InChI=1/C18H33NO4.Li/c1-2-3-4-5-6-7-8-9-10-11-12-16(15-17(20)21)18(22)23-14-13-19;/h10-11,16H,2-9,12-15,19H2,1H3,(H,20,21);/q;+1/p-1", "smiles": "[Li+].O=C([O-])CC(C(=O)OCCN)CC=CCCCCCCCCC"}, {"compound_id": 3222820, "pref_name": "2',4',5',7'-TETRACHLOROFLUORESCEIN", "inchikey": "WBLLWHYYHNSTFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H8Cl4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H", "smiles": "Oc1c(Cl)cc2c(Oc3c(Cl)c(O)c(Cl)cc3C32OC(=O)c2ccccc32)c1Cl"}, {"compound_id": 3122926, "pref_name": "ELCUBRAGISTAT", "inchikey": "SQZJGTOZFRNWCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2", "smiles": "O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1"}, {"compound_id": 3257297, "pref_name": "4-[BIS[2-[(1-OXOOCTADECYL)AMINO]ETHYL]AMINO]-4-OXOISOCROTONIC ACID", "inchikey": "CPSMCDQRTMYVMW-KXYMVQBMSA-N", "inchi": "InChI=1/C44H83N3O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(48)45-37-39-47(43(50)35-36-44(51)52)40-38-46-42(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-40H2,1-2H3,(H,45,48)(H,46,49)(H,51,52)", "smiles": "O=C(O)C=CC(=O)N(CCNC(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 2125531, "pref_name": "TRIMEPRAZINE TARTRATE", "inchikey": "AJZJIYUOOJLBAU-UHFFFAOYSA-N", "inchi": "InChI=1S/2C18H22N2S.C4H6O6/c2*1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h2*4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3206055, "pref_name": "ALUMINUM CHLORIDE (ALCL3)", "inchikey": "VSCWAEJMTAWNJL-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.3ClH/h;3*1H/q+3;;;/p-3", "smiles": "Cl[Al](Cl)Cl"}, {"compound_id": 3250952, "pref_name": "1-OCTADECYL-1H-PYRROLE-2,5-DIONE", "inchikey": "HOLZCMFSCBLOLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(23)25/h18-19H,2-17,20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCN1C(=O)C=CC1=O"}, {"compound_id": 3213999, "pref_name": "ETHYL 2,3-DICHLOROPROPIONATE", "inchikey": "RNZPQAZETZXKCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8Cl2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3H2,1H3", "smiles": "O=C(OCC)C(Cl)CCl"}, {"compound_id": 3198132, "pref_name": "EBRIMYCIN", "inchikey": "NYWSLZMTZNODJM-MCGDBQAWSA-N", "inchi": "InChI=1S/C55H103N3O17/c1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(73-54-51(71)50(70)48(31-59)74-54)46(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(75-53(43)72)36(6)45(67)21-13-24-58-55(56)57/h25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58)/b32-25+,34-26+/t33?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48-,49?,50-,51+,52?,54+/m1/s1", "smiles": "CCCCC1C(C(CCC(CCCC(CCCC(/C(=C/C(C(CC(CC(CC(CC(CCCC/C(=C/C(C(OC1=O)C(C)C(CCCNC(=N)N)O)C)/C)O)O)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)/C)O)O)O)C)O"}, {"compound_id": 3453452, "pref_name": "ISOPROPYL 3-(4-CHLOROPHENYL)ACRYLATE", "inchikey": "GEMQTUAZNUUDLT-VMPITWQZSA-N", "inchi": "InChI=1S/C12H13ClO2/c1-9(2)15-12(14)8-5-10-3-6-11(13)7-4-10/h3-9H,1-2H3/b8-5+", "smiles": "CC(C)OC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3238886, "pref_name": "D-GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE)", "inchikey": "BIRSGZKFKXLSJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)", "smiles": "O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O"}, {"compound_id": 3222284, "pref_name": "1,2-ETHANEDIAMINE, N,N,N'-TRIMETHYL-", "inchikey": "HVOYZOQVDYHUPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14N2/c1-6-4-5-7(2)3/h6H,4-5H2,1-3H3", "smiles": "C[NH2+]CC[NH+](C)C"}, {"compound_id": 3449317, "pref_name": "ETHYL 4-[(S)-(1-N-BUTYLINDOLIN-2-YL)METHOXY]BENZOATE", "inchikey": "LREIARMORSAQLO-IBGZPJMESA-N", "inchi": "InChI=1S/C22H27NO3/c1-3-5-14-23-19(15-18-8-6-7-9-21(18)23)16-26-20-12-10-17(11-13-20)22(24)25-4-2/h6-13,19H,3-5,14-16H2,1-2H3/t19-/m0/s1", "smiles": "CCCCN1[C@H](COc2ccc(cc2)C(=O)OCC)Cc3ccccc13"}, {"compound_id": 3434432, "pref_name": "CARABRYL 4-BROMOPHENYLACETATE", "inchikey": "WLEWTPXNBXEKPB-SEEHDLRDSA-N", "inchi": "InChI=1S/C23H27BrO4/c1-13(27-21(25)10-15-5-7-16(24)8-6-15)4-9-18-19-11-17-14(2)22(26)28-20(17)12-23(18,19)3/h5-8,13,17-20H,2,4,9-12H2,1,3H3/t13?,17-,18?,19+,20-,23-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)Cc4ccc(Br)cc4"}, {"compound_id": 3243914, "pref_name": "4-CHLORO-2-(4-TOLYLSULPHONYL)ANTHRANILIC ACID", "inchikey": "OUBOGOIHVZQFAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO4S/c1-9-2-5-11(6-3-9)21(19,20)16-13-8-10(15)4-7-12(13)14(17)18/h2-8,16H,1H3,(H,17,18)", "smiles": "Cc1ccc(cc1)[S](=O)(=O)Nc2cc(Cl)ccc2C([O-])=O"}, {"compound_id": 3203469, "pref_name": "C19-SAS", "inchikey": "YXWDSEJGFLEXSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H40O3S/c1-3-5-7-9-11-12-14-16-18-19(23(20,21)22)17-15-13-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,20,21,22)", "smiles": "O=S(O)(=O)C(CCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3437955, "pref_name": "(Z)-3-(3,4-DIHYDROXYBENZYLIDENE)-2-(3,4-DIHYDROXYPHENYL)-6-METHYLCHROMAN-4-ONE", "inchikey": "BQOXNCYNCLWQQP-CXUHLZMHSA-N", "inchi": "InChI=1S/C23H18O6/c1-12-2-7-21-15(8-12)22(28)16(9-13-3-5-17(24)19(26)10-13)23(29-21)14-4-6-18(25)20(27)11-14/h2-11,23-27H,1H3/b16-9+", "smiles": "Cc1ccc2OC(\\C(=C\\c3ccc(O)c(O)c3)\\C(=O)c2c1)c4ccc(O)c(O)c4"}, {"compound_id": 3217647, "pref_name": "PHTHALOFYNE", "inchikey": "CZGIRAWWWHPJHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O4/c1-4-14(3,5-2)18-13(17)11-9-7-6-8-10(11)12(15)16/h1,6-9H,5H2,2-3H3,(H,15,16)", "smiles": "CCC(C)(OC(=O)C1=C(C=CC=C1)C(O)=O)C#C"}, {"compound_id": 3440747, "pref_name": "CYANOMETHYL DIPHOSPHATE", "inchikey": "BOMYLACKMKPNJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NO7P2/c3-1-2-9-12(7,8)10-11(4,5)6/h2H2,(H,7,8)(H2,4,5,6)", "smiles": "OP(=O)(O)OP(=O)(O)OCC#N"}, {"compound_id": 3225882, "pref_name": "C17, 8 EO CARBOXYMETHYLATED ACID", "inchikey": "SRFIJBIOZYXZLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H66O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36-18-19-37-20-21-38-22-23-39-24-25-40-26-27-41-28-29-42-30-31-43-32-33(34)35/h2-32H2,1H3,(H,34,35)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3454859, "pref_name": "N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-4-PROPYLANILINE", "inchikey": "QACANJRGOSTDDX-CZIZESTLSA-N", "inchi": "InChI=1S/C18H18ClN3S/c1-3-4-13-5-11-16(12-6-13)20-18-21-17(22(2)23-18)14-7-9-15(19)10-8-14/h5-12H,3-4H2,1-2H3/b20-18+", "smiles": "CCCc1ccc(cc1)\\N=C/2\\SN(C)C(=N2)c3ccc(Cl)cc3"}, {"compound_id": 3256308, "pref_name": "2-PROPYNAL", "inchikey": "IJNJLGFTSIAHEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2O/c1-2-3-4/h1,3H", "smiles": "O=CC#C"}, {"compound_id": 3254644, "pref_name": "1-ISOCYANATO-2-METHYLBENZENE", "inchikey": "VAYMIYBJLRRIFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3", "smiles": "Cc1ccccc1N=C=O"}, {"compound_id": 3450561, "pref_name": "ISOPROPYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLPENTANOATE", "inchikey": "URLCLLMQXBOHHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28N4O5S/c1-7-19(8-2)16(22)20-10-17-15(18-20)26(23,24)13(9-11(3)4)14(21)25-12(5)6/h10-13H,7-9H2,1-6H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(CC(C)C)C(=O)OC(C)C"}, {"compound_id": 3445633, "pref_name": "4-AMINO-8-HYDROXY-5-PHENYL-1,5-DIHYDRO-2H-CHROMENO[2,3-D]PYRIMIDIN-2-ONE", "inchikey": "PLTXJOIFBNXSAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O3/c18-15-14-13(9-4-2-1-3-5-9)11-7-6-10(21)8-12(11)23-16(14)20-17(22)19-15/h1-8,13,21H,(H3,18,19,20,22)", "smiles": "NC1=NC(=O)NC2=C1C(c3ccccc3)c4ccc(O)cc4O2"}, {"compound_id": 3249422, "pref_name": "MATAIRESINOL", "inchikey": "MATGKVZWFZHCLI-LSDHHAIUSA-N", "inchi": "InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1", "smiles": "COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O"}, {"compound_id": 3193895, "pref_name": "N,N-BIS(2-METHYLPROPYL)-4-MORPHOLINEPROPYLAMINE", "inchikey": "VCHPFLZWIASTCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32N2O/c1-14(2)12-17(13-15(3)4)7-5-6-16-8-10-18-11-9-16/h14-15H,5-13H2,1-4H3", "smiles": "CC(C)CN(CCCN1CCOCC1)CC(C)C"}, {"compound_id": 3253697, "pref_name": "HEXANE-1,2,5,6-TETROL", "inchikey": "AMXRXGOSEWMPEF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O4/c7-3-5(9)1-2-6(10)4-8/h5-10H,1-4H2", "smiles": "OCC(O)CCC(O)CO"}, {"compound_id": 3123075, "pref_name": "AZD-6088", "inchikey": "IVJDEIANCSDDAO-ROUUACIJSA-N", "inchi": "InChI=1S/C21H36N4O3/c1-3-28-20(27)23-14-10-21(2,11-15-23)24-12-8-16(9-13-24)25-18-7-5-4-6-17(18)22-19(25)26/h16-18H,3-15H2,1-2H3,(H,22,26)/t17-,18-/m0/s1", "smiles": "CCOC(=O)N1CCC(C)(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1"}, {"compound_id": 3445158, "pref_name": "(2S)-3-(4-HYDROXYPHENYL)-2-(2,3,4,5-TETRAACETOXY-6-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYLOXY)HEXYLIDENEAMINO)PROPANOIC ACID", "inchikey": "KUOUQTGAMZCRLB-VEYGTWBYSA-N", "inchi": "InChI=1S/C37H41NO14/c1-20(26-9-10-28-17-30(47-6)14-11-27(28)16-26)37(46)48-19-33(50-22(3)40)35(52-24(5)42)34(51-23(4)41)32(49-21(2)39)18-38-31(36(44)45)15-25-7-12-29(43)13-8-25/h7-14,16-18,20,31-35,43H,15,19H2,1-6H3,(H,44,45)/b38-18+/t20?,31-,32?,33?,34?,35?/m0/s1", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)\\C=N\\[C@@H](Cc3ccc(O)cc3)C(=O)O"}, {"compound_id": 3239705, "pref_name": "1-PHENYLETHYL 2-METHYLBUTYRATE", "inchikey": "KOQHMJIFZXCPNR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-4-10(2)13(14)15-11(3)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3", "smiles": "O=C(OC(C=1C=CC=CC1)C)C(C)CC"}, {"compound_id": 3456396, "pref_name": "6-OXONIMONOL", "inchikey": "CWTBRBJBGGMSRP-QKAMTWKMSA-N", "inchi": "InChI=1S/C28H34O5/c1-16(29)33-24-22(31)23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,24)6/h8,10-11,13-15,18,20,23-24H,7,9,12H2,1-6H3/t18-,20+,23-,24+,26-,27+,28-/m0/s1", "smiles": "CC(=O)O[C@@H]1C(=O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@]13C)c5cocc5"}, {"compound_id": 3219700, "pref_name": "TRISODIUM 5-AMINO-3-[[4-[[4-[(2-AMINO-8-HYDROXY-6-SULPHONATO-1-NAPHTHYL)AZO]BENZOYL]AMINO]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "SNPQCBOTHNEHBK-UHFFFAOYSA-K", "inchi": "InChI=1/C33H25N7O12S3.3Na/c34-24-10-3-17-11-23(54(47,48)49)15-26(41)29(17)30(24)39-37-20-4-1-16(2-5-20)33(43)36-19-6-8-21(9-7-19)38-40-31-27(55(50,51)52)13-18-12-22(53(44,45)46)14-25(35)28(18)32(31)42;;;/h1-15,41-42H,34-35H2,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C(O)=C3C(N)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1)C4=CC=C(N=NC5=C(N)C=CC6=CC(=CC(O)=C65)S(=O)(=O)[O-])C=C4"}, {"compound_id": 3246820, "pref_name": "HOE 175", "inchikey": "RHZDHINXKVZTEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O2/c1-9-13-14(16-15-9)17(2)11(19)8-12(20)18(13)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,16)", "smiles": "CN1C(=O)CC(=O)N(c2ccccc2)c3c(C)[nH]nc13"}, {"compound_id": 3199410, "pref_name": "N-ACETYLGLUCOSAMINE 6-PHOSPHATE", "inchikey": "QDSLHWJDSQGPEE-LXGUWJNJSA-N", "inchi": "InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1", "smiles": "CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O"}, {"compound_id": 3439302, "pref_name": "3-(2,5-DIMETHOXYPHENYL)-1-(PYRIDIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "IVKRWJLYMHWUEV-SOFGYWHQSA-N", "inchi": "InChI=1S/C16H15NO3/c1-19-13-7-9-16(20-2)12(11-13)6-8-15(18)14-5-3-4-10-17-14/h3-11H,1-2H3/b8-6+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2ccccn2)c1"}, {"compound_id": 2124743, "pref_name": "NATEGLINIDE", "inchikey": "OELFLUMRDSZNSF-BRWVUGGUSA-N", "inchi": "InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1", "smiles": "CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1"}, {"compound_id": 3250989, "pref_name": "N-PHENYL-1,4-BENZENEDIAMINE", "inchikey": "ATGUVEKSASEFFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2", "smiles": "Nc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3207985, "pref_name": "2-[2-(ISOPROPYL)-5-METHYLPHENOXY]ETHYL(DIMETHYL)AMMONIUM CHLORIDE", "inchikey": "DSCARSRKZPIJDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H23NO.ClH/c1-11(2)13-7-6-12(3)10-14(13)16-9-8-15(4)5;/h6-7,10-11H,8-9H2,1-5H3;1H", "smiles": "[Cl-].O(C1=CC(=CC=C1C(C)C)C)CC[NH+](C)C"}, {"compound_id": 3433864, "pref_name": "1-(2-NITROBENZOYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "GZBVOQXMGZDVJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O4/c1-11(2)18-14-9-5-6-10-15(14)19(17(18)22)16(21)12-7-3-4-8-13(12)20(23)24/h3-10H,1H2,2H3", "smiles": "CC(=C)N1C(=O)N(C(=O)c2ccccc2[N+](=O)[O-])c3ccccc13"}, {"compound_id": 3204539, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(5-METHOXY-4-OXO-2-PHENYLCHROMEN-3-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "UQTKNLNNVVKVSC-XTLXVGOWSA-N", "inchi": "InChI=1S/C22H20O10/c1-29-11-8-5-9-12-13(11)14(23)19(18(30-12)10-6-3-2-4-7-10)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1", "smiles": "COc1cccc2c1c(=O)c(c(c1ccccc1)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3449178, "pref_name": "2-ALLYL-6-BUTOXYPHENOL", "inchikey": "PSJXPRRNRIHQLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-3-5-10-15-12-9-6-8-11(7-4-2)13(12)14/h4,6,8-9,14H,2-3,5,7,10H2,1H3", "smiles": "CCCCOc1cccc(CC=C)c1O"}, {"compound_id": 3209933, "pref_name": "1,4-DIBUTOXY-2,5-DICHLOROBENZENE", "inchikey": "KSNRQRXMGLBIJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20Cl2O2/c1-3-5-7-17-13-9-12(16)14(10-11(13)15)18-8-6-4-2/h9-10H,3-8H2,1-2H3", "smiles": "CCCCOc1cc(Cl)c(OCCCC)cc1Cl"}, {"compound_id": 3431533, "pref_name": "(+/-)-2-P-TOLYLCHROMAN-4-ONE ", "inchikey": "HITISLKGAFZTFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-9,16H,10H2,1H3", "smiles": "Cc1ccc(cc1)C2CC(=O)c3ccccc3O2"}, {"compound_id": 3215073, "pref_name": "BECLOMETHASONE-21-PROPIONATE", "inchikey": "OPNPEZLXXKGRTA-XGQKBEPLSA-N", "inchi": "InChI=1S/C25H33ClO6/c1-5-21(30)32-13-20(29)25(31)14(2)10-18-17-7-6-15-11-16(27)8-9-22(15,3)24(17,26)19(28)12-23(18,25)4/h8-9,11,14,17-19,28,31H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1", "smiles": "CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C"}, {"compound_id": 3454036, "pref_name": "DIETHYL 2,2'-(HEXANE-1,6-DIYLBIS(AZAN-1-YL-1-YLIDENE))BIS(4-AMINO-3-PHENYL-2,3-DIHYDROTHIAZOLE-5-CARBOXYLATE)", "inchikey": "ZVNQYERZXLTRFP-HKQZHLORSA-N", "inchi": "InChI=1S/C30H36N6O4S2/c1-3-39-27(37)23-25(31)35(21-15-9-7-10-16-21)29(41-23)33-19-13-5-6-14-20-34-30-36(22-17-11-8-12-18-22)26(32)24(42-30)28(38)40-4-2/h7-12,15-18H,3-6,13-14,19-20,31-32H2,1-2H3/b33-29-,34-30+", "smiles": "CCOC(=O)C1=C(N)N(\\C(=N/CCCCCC\\N=C\\2/SC(=C(N)N2c3ccccc3)C(=O)OCC)\\S1)c4ccccc4"}, {"compound_id": 3451561, "pref_name": "4-(8-CYANO-7-(3,4-DIMETHOXYPHENYL)TETRAZOLO[1,5-C]PYRIMIDIN-5-YLAMINO)BENZENE SULFONAMIDE", "inchikey": "HDXGSSDYOPMXQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N8O4S/c1-30-15-8-3-11(9-16(15)31-2)17-14(10-20)18-24-25-26-27(18)19(23-17)22-12-4-6-13(7-5-12)32(21,28)29/h3-9H,1-2H3,(H,22,23)(H2,21,28,29)", "smiles": "COc1ccc(cc1OC)c2nc(Nc3ccc(cc3)S(=O)(=O)N)n4nnnc4c2C#N"}, {"compound_id": 3232136, "pref_name": "ILONIDAP", "inchikey": "SPQNPQCUZPOZJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClFN2O3S/c15-7-5-9-6(4-8(7)16)11(13(20)18(9)14(17)21)12(19)10-2-1-3-22-10/h1-5,20H,(H2,17,21)", "smiles": "[Na+].NC(=O)n1c([O-])c(C(=O)c2sccc2)c3cc(F)c(Cl)cc13"}, {"compound_id": 3242251, "pref_name": "CARBAMIC ACID, (HYDROXYMETHYL)-, 2-METHOXYETHYL ESTER", "inchikey": "JXVHGKLCTWBYLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO4/c1-9-2-3-10-5(8)6-4-7/h7H,2-4H2,1H3,(H,6,8)", "smiles": "COCCOC(=O)NCO"}, {"compound_id": 3232598, "pref_name": "2'-ANILINO-3'-METHYL-6'-PYRROLIDINYLSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "JFNWGAYGVJGNBG-UHFFFAOYSA-N", "inchi": "InChI=1/C31H26N2O3/c1-20-17-28-26(19-27(20)32-21-9-3-2-4-10-21)31(24-12-6-5-11-23(24)30(34)36-31)25-14-13-22(18-29(25)35-28)33-15-7-8-16-33/h2-6,9-14,17-19,32H,7-8,15-16H2,1H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NC=5C=CC=CC5)C)N6CCCC6)C=7C=CC=CC17"}, {"compound_id": 3211383, "pref_name": "TETRAHYDRO-2,4-DIMETHYL-6-PHENYL-2H-PYRAN-4-OL", "inchikey": "GTDWBOZGGBDJGL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-10-8-13(2,14)9-12(15-10)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3", "smiles": "OC1(C)CC(OC(C)C1)C=2C=CC=CC2"}, {"compound_id": 3197438, "pref_name": "ECHINOMYCIN", "inchikey": "AUJXLBOHYWTPFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)", "smiles": "CSC1SCC2N(C)C(=O)C(C)NC(=O)C(COC(=O)C(C(C)C)N(C)C(=O)C1N(C)C(=O)C(C)NC(=O)C(COC(=O)C(C(C)C)N(C)C2=O)NC(=O)c3cnc4ccccc4n3)NC(=O)c5cnc6ccccc6n5"}, {"compound_id": 3450051, "pref_name": "(Z)-11-HEXADECENYL TRIFLUOROMETHYL KETONE", "inchikey": "CMVYUUYNWUMURT-WAYWQWQTSA-N", "inchi": "InChI=1S/C18H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22)18(19,20)21/h5-6H,2-4,7-16H2,1H3/b6-5-", "smiles": "CCCC\\C=C/CCCCCCCCCCC(=O)C(F)(F)F"}, {"compound_id": 3216130, "pref_name": "1,4-BIS[(2-ETHYLHEXYL)AMINO]-5,8-DIHYDROXYANTHRACENE-9,10-DIONE", "inchikey": "HJPZLFBZKDXVOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H42N2O4/c1-5-9-11-19(7-3)17-31-21-13-14-22(32-18-20(8-4)12-10-6-2)26-25(21)29(35)27-23(33)15-16-24(34)28(27)30(26)36/h13-16,19-20,31-34H,5-12,17-18H2,1-4H3", "smiles": "CCCCC(CC)CNc1ccc(NCC(CC)CCCC)c2C(=O)c3c(O)ccc(O)c3C(=O)c12"}, {"compound_id": 3459366, "pref_name": "4-[6'-(6''-CHLOROCOUMARIN-3''-YL)-IMIDAZO-[2,1-B][1,3,4]THIADIAZOL-2''-YL]-3-PHENYLSYDNONE", "inchikey": "PUEVUHUMFFYCNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H10ClN5O4S/c22-12-6-7-16-11(8-12)9-14(19(28)30-16)15-10-26-21(23-15)32-18(24-26)17-20(29)31-25-27(17)13-4-2-1-3-5-13/h1-10H", "smiles": "[O-]c1[o+]nn(c2ccccc2)c1c3nn4cc(nc4s3)C5=Cc6cc(Cl)ccc6OC5=O"}, {"compound_id": 3208526, "pref_name": "KAHWEOL", "inchikey": "JEKMKNDURXDJAD-JUKDXYPLSA-N", "inchi": "InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15?,17?,18-,19+,20+/m1/s1", "smiles": "CC12C=CC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3"}, {"compound_id": 3198909, "pref_name": "2,2,5,5-TETRAMETHYL-1,4,2,5-DIOXADISILINANE", "inchikey": "KMDJWXKXCWZZMJ-UHFFFAOYSA-N", "smiles": "C[Si]1(C)CO[Si](C)(C)CO1"}, {"compound_id": 3219486, "pref_name": "1,1,1,5,5,5-HEXAMETHYL-3-[(TRIMETHYLSILYL)OXY)-3-VINYLTRISILOXANE", "inchikey": "CHEFFAKKAFRMHG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H30O3Si4/c1-11-18(12-15(2,3)4,13-16(5,6)7)14-17(8,9)10/h11H,1H2,2-10H3", "smiles": "O([Si](O[Si](C)(C)C)(O[Si](C)(C)C)C=C)[Si](C)(C)C"}, {"compound_id": 3440486, "pref_name": "4-METHYL-(3'-CHLORO)CINNAMANILIDE", "inchikey": "ZHFXDJKMCOBOKV-JXMROGBWSA-N", "inchi": "InChI=1S/C16H14ClNO/c1-12-5-8-15(9-6-12)18-16(19)10-7-13-3-2-4-14(17)11-13/h2-11H,1H3,(H,18,19)/b10-7+", "smiles": "Cc1ccc(NC(=O)\\C=C\\c2cccc(Cl)c2)cc1"}, {"compound_id": 3454860, "pref_name": "N1-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-N4,N4-DIMETHYLBENZENE-1,4-DIAMINE", "inchikey": "YMXLJAUMSGUYIB-HTXNQAPBSA-N", "inchi": "InChI=1S/C17H17ClN4S/c1-21(2)15-10-8-14(9-11-15)19-17-20-16(22(3)23-17)12-4-6-13(18)7-5-12/h4-11H,1-3H3/b19-17+", "smiles": "CN(C)c1ccc(cc1)\\N=C/2\\SN(C)C(=N2)c3ccc(Cl)cc3"}, {"compound_id": 3259963, "pref_name": "MALEIC ANHYDRIDE-METHYLMETHACRYLATE, COPOLYMER", "inchikey": "NXFJXKDZEKNNRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2.C4H2O3/c1-4(2)5(6)7-3;5-3-1-2-4(6)7-3/h1H2,2-3H3;1-2H", "smiles": "COC(=O)C(C)=C.O=C1OC(=O)C=C1"}, {"compound_id": 3243657, "pref_name": "2-METHYLOCTANENITRILE", "inchikey": "KOVZMYUXIJOHCD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17N/c1-3-4-5-6-7-9(2)8-10/h9H,3-7H2,1-2H3", "smiles": "N#CC(C)CCCCCC"}, {"compound_id": 3434891, "pref_name": "N-(TRANS-CINNAMOYL)PYRROLIDINE", "inchikey": "JSIGICUAXLIURX-CMDGGOBGSA-N", "inchi": "InChI=1S/C13H15NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2/b9-8+", "smiles": "O=C(\\C=C\\c1ccccc1)N2CCCC2"}, {"compound_id": 3217704, "pref_name": "2-[4-[2-(BENZOXAZOL-2-YL)VINYL]PHENYL]-5-METHYLBENZOXAZOLE", "inchikey": "DVYLUICLRMFHRU-UKTHLTGXSA-N", "inchi": "InChI=1/C23H16N2O2/c1-15-6-12-21-19(14-15)25-23(27-21)17-10-7-16(8-11-17)9-13-22-24-18-4-2-3-5-20(18)26-22/h2-14H,1H3", "smiles": "N1=C(OC=2C=CC=CC12)C=CC=3C=CC(=CC3)C4=NC5=CC(=CC=C5O4)C"}, {"compound_id": 3249297, "pref_name": "DIPHENYL O-ISOPROPYLPHENYLPHENYL PHOSPHATE", "inchikey": "JJXNVYMIYBNZQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3", "smiles": "C1=CC=CC(=C1O[P](=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C(C)C"}, {"compound_id": 3457770, "pref_name": "2-(1H-INDOL-3-YLAZO)-N-O-TOLYL-BENZAMIDE", "inchikey": "BXFNWEGHPWHWFU-QPLCGJKRSA-N", "inchi": "InChI=1S/C22H18N4O/c1-15-8-2-5-11-18(15)24-22(27)17-10-4-7-13-20(17)25-26-21-14-23-19-12-6-3-9-16(19)21/h2-14,23H,1H3,(H,24,27)/b26-25-", "smiles": "Cc1ccccc1NC(=O)c2ccccc2N=Nc3c[nH]c4ccccc34"}, {"compound_id": 3448200, "pref_name": 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"KPEXWGVFEKLBBE-DPNNOFEESA-N", "inchi": "InChI=1S/C31H30ClN5OS/c1-20-6-12-25(13-7-20)36-30(32)29(24(5)34-36)19-38-33-18-28-23(4)35-37(26-14-8-21(2)9-15-26)31(28)39-27-16-10-22(3)11-17-27/h6-18H,19H2,1-5H3/b33-18+", "smiles": "Cc1ccc(Sc2c(\\C=N\\OCc3c(C)nn(c3Cl)c4ccc(C)cc4)c(C)nn2c5ccc(C)cc5)cc1"}, {"compound_id": 3447136, "pref_name": "RS-TRANS-ETHYL 4-((4-CHLORO-N-ISOBUTYLPENT-2-ENAMIDO)METHYL)BENZOATE", "inchikey": "RZGIZOLBYVMYTP-IZZDOVSWSA-N", "inchi": "InChI=1S/C19H26ClNO3/c1-5-24-19(23)17-9-7-16(8-10-17)13-21(12-14(2)3)18(22)11-6-15(4)20/h6-11,14-15H,5,12-13H2,1-4H3/b11-6+", "smiles": "CCOC(=O)c1ccc(CN(CC(C)C)C(=O)\\C=C\\C(C)Cl)cc1"}, {"compound_id": 2318852, "pref_name": "DIFENOXIN HYDROCHLORIDE", "inchikey": "VMIZTXDGZPTKIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N2O2.ClH/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23;/h1-15H,16-21H2,(H,31,32);1H", "smiles": "Cl.N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1"}, 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"InChI=1S/C16H23ClO/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3", "smiles": "CC(C)c1cc(C(C)C)c(C(=O)Cl)c(c1)C(C)C"}, {"compound_id": 3241567, "pref_name": "3,4-DIMETHOXYPHTHALIC ACID", "inchikey": "QSWJYWSRUJSAFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O6/c1-15-6-4-3-5(9(11)12)7(10(13)14)8(6)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14)", "smiles": "COc1c(OC)c(C(=O)O)c(cc1)C(=O)O"}, {"compound_id": 3460437, "pref_name": "4-METHYL-7-((5-NITROPYRIDIN-2-YL)OXY)-2H-CHROMEN-2-ONE", "inchikey": "IILQHTHZIQRQBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O5/c1-9-6-15(18)22-13-7-11(3-4-12(9)13)21-14-5-2-10(8-16-14)17(19)20/h2-8H,1H3", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(cn3)[N+](=O)[O-])ccc12"}, {"compound_id": 3206764, "pref_name": "HYPACONINE", "inchikey": "BQTYHFZQSAKNQU-WIGGLDDKSA-N", "smiles": "CN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC"}, {"compound_id": 3458345, "pref_name": "4-{3-[4-(BENZYLPIPERIZIN-1-YL]-PROPOXY}-7-METHOXY-3-PHENYL-2H-CHROMEN-2-ONE", "inchikey": "PCAFRNMLZJSIHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32N2O4/c1-34-25-13-14-26-27(21-25)36-30(33)28(24-11-6-3-7-12-24)29(26)35-20-8-15-31-16-18-32(19-17-31)22-23-9-4-2-5-10-23/h2-7,9-14,21H,8,15-20,22H2,1H3", "smiles": "COc1ccc2C(=C(C(=O)Oc2c1)c3ccccc3)OCCCN4CCN(Cc5ccccc5)CC4"}, {"compound_id": 3458983, "pref_name": "3-(4-CHLOROBENZYLSULFONYL)-N-(4-FLUOROBENZYLIDENE)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "PHVKCSXNQXVRPI-OPEKNORGSA-N", "inchi": "InChI=1S/C22H19ClFN5O2S2/c1-14(2)19-12-32-21(26-19)20-27-28-22(29(20)25-11-15-5-9-18(24)10-6-15)33(30,31)13-16-3-7-17(23)8-4-16/h3-12,14H,13H2,1-2H3/b25-11+", "smiles": "CC(C)c1csc(n1)c2nnc(n2\\N=C\\c3ccc(F)cc3)S(=O)(=O)Cc4ccc(Cl)cc4"}, {"compound_id": 3438835, "pref_name": "N-{5-[(2,6-DICHLOROPHENYL)METHYLENE]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYL-PHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}CARBOXAMIDE", "inchikey": "FBAGIJUZYMELFQ-HWIUFGAZSA-N", "inchi": "InChI=1S/C38H26Cl2N4O4S/c1-22-9-11-23(12-10-22)34-41-32-8-3-2-5-28(32)36(47)43(34)26-17-13-24(14-18-26)35(46)42-44-37(48)33(21-29-30(39)6-4-7-31(29)40)49-38(44)25-15-19-27(45)20-16-25/h2-21,38,45H,1H3,(H,42,46)/b33-21-", "smiles": "Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2c4ccc(cc4)C(=O)NN5C(S\\C(=C/c6c(Cl)cccc6Cl)\\C5=O)c7ccc(O)cc7"}, {"compound_id": 3455442, "pref_name": "N-ISOBUTYL-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "ZPISVTVEFFVSGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17F3N2O3/c1-7(2)5-17(4)9(18)6-19-11-8(3)10(16-20-11)12(13,14)15/h7H,5-6H2,1-4H3", "smiles": "CC(C)CN(C)C(=O)COc1onc(c1C)C(F)(F)F"}, {"compound_id": 3199782, "pref_name": "2-(3,7-DIMETHYLOCT-6-ENYL)-4,4,6-TRIMETHYL-1,3-DIOXANE", "inchikey": "GLPCRNNIZYRLPH-UHFFFAOYSA-N", "inchi": "InChI=1/C17H32O2/c1-13(2)8-7-9-14(3)10-11-16-18-15(4)12-17(5,6)19-16/h8,14-16H,7,9-12H2,1-6H3", "smiles": "O1C(OC(C)(C)CC1C)CCC(C)CCC=C(C)C"}, {"compound_id": 3446143, "pref_name": "3-[N-(PHTHALIMIDO)AMINOCARBONYLMETHYL]-4A,5,6,7,8, 8A-HEXAHYDRO-2(1H)-QUINOXALINONE", "inchikey": "FCYFZSMVWMVLKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O4/c23-15(9-14-16(24)20-13-8-4-3-7-12(13)19-14)21-22-17(25)10-5-1-2-6-11(10)18(22)26/h1-2,5-6,12-13H,3-4,7-9H2,(H,20,24)(H,21,23)", "smiles": "O=C(CC1=NC2CCCCC2NC1=O)NN3C(=O)c4ccccc4C3=O"}, {"compound_id": 2123935, "pref_name": "ETHOSUXIMIDE", "inchikey": "HAPOVYFOVVWLRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)", "smiles": "CCC1(C)CC(=O)NC1=O"}, {"compound_id": 3457267, "pref_name": "4-(3-BROMOPHENYL)-3-CHLORO-1-(5-((2-(3-CHLOROBENZOYL)-4-METHYLPHENOXY)METHYL)-1,3,4-OXADIAZOL-2-YL)AZETIDIN-2-ONE", "inchikey": "AAYUILPTCLRKIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18BrCl2N3O4/c1-14-8-9-20(19(10-14)24(33)16-5-3-7-18(28)12-16)35-13-21-30-31-26(36-21)32-23(22(29)25(32)34)15-4-2-6-17(27)11-15/h2-12,22-23H,13H2,1H3", "smiles": "Cc1ccc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(c1)C(=O)c5cccc(Cl)c5"}, {"compound_id": 3250754, "pref_name": "P-(2-METHYLBUTYL)PHENYL (S)-4-(DECYLOXY)BENZOATE", "inchikey": "AXTSICLPKIDIMY-QHCPKHFHSA-N", "inchi": "InChI=1/C28H40O3/c1-4-6-7-8-9-10-11-12-21-30-26-19-15-25(16-20-26)28(29)31-27-17-13-24(14-18-27)22-23(3)5-2/h13-20,23H,4-12,21-22H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)CC(C)CC)C2=CC=C(OCCCCCCCCCC)C=C2"}, {"compound_id": 3238890, "pref_name": "5-(TERT-BUTYL)HEXAHYDRO-2H-AZEPIN-2-ONE", "inchikey": "UUFLMKKCFXJHER-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19NO/c1-10(2,3)8-4-5-9(12)11-7-6-8/h8H,4-7H2,1-3H3,(H,11,12)", "smiles": "O=C1NCCC(CC1)C(C)(C)C"}, {"compound_id": 2124773, "pref_name": "NILUTAMIDE", "inchikey": "XWXYUMMDTVBTOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)", "smiles": "CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O"}, {"compound_id": 3219726, "pref_name": "TP_5103", "inchikey": "XWFCSTSMBGOXLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-9-13(2,3)10-7-6-8-16-12(15)11(10)14(9,4)5/h9H,6-8H2,1-5H3", "smiles": "CC1C(C)(C)C2=C(C(=O)OCCC2)C1(C)C"}, {"compound_id": 3205319, "pref_name": "BENZOIC ACID, 3,5-DIHYDROXY-", "inchikey": "UYEMGAFJOZZIFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)", "smiles": "OC(=O)c1cc(O)cc(O)c1"}, {"compound_id": 3446047, "pref_name": "(S)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-(3-O-TOLYLUREIDO)PROPANAMIDE", "inchikey": "YPUWAEPBKNUPCM-BMQFZULRSA-N", "inchi": "InChI=1S/C19H27N3O6/c1-10-7-5-6-8-11(10)21-18(24)22-12(9-13(20)23)14-15(25-4)16-17(26-14)28-19(2,3)27-16/h5-8,12,14-17H,9H2,1-4H3,(H2,20,23)(H2,21,22,24)/t12-,14+,15-,16+,17+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)NC(=O)Nc3ccccc3C"}, {"compound_id": 3238777, "pref_name": "ACETAMIDE, N-(2-METHOXY-1-NAPHTHALENYL)-", "inchikey": "LYVMFFWWYPWPQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO2/c1-9(15)14-13-11-6-4-3-5-10(11)7-8-12(13)16-2/h3-8H,1-2H3,(H,14,15)", "smiles": "COc1c(NC(=O)C)c2c(cccc2)cc1"}, {"compound_id": 3259163, "pref_name": "[2-[(CYCLOHEXYLPHENYLACETYL)OXY]ETHYL]DIETHYLMETHYLAMMONIUM BROMIDE", "inchikey": "FYRDBUULLGFMLL-UHFFFAOYSA-M", "inchi": "InChI=1/C21H34NO2.BrH/c1-4-22(3,5-2)16-17-24-21(23)20(18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19-20H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(OCC[N+](C)(CC)CC)C(C=1C=CC=CC1)C2CCCCC2"}, {"compound_id": 3434654, "pref_name": "N'-TERT-BUTYL-N'-(2-METHOXYBENZOYL)-2,2,4-TRIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "ULNJOJIDPCIUDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O4/c1-15-16(12-13-20-18(15)14-24(5,6)30-20)21(27)25-26(23(2,3)4)22(28)17-10-8-9-11-19(17)29-7/h8-13H,14H2,1-7H3,(H,25,27)", "smiles": "COc1ccccc1C(=O)N(NC(=O)c2ccc3OC(C)(C)Cc3c2C)C(C)(C)C"}, {"compound_id": 3220844, "pref_name": "ETHYL 2-BENZOYL-3-ETHOXYACRYLATE", "inchikey": "YAHUDNWHZFLCBN-BENRWUELSA-N", "inchi": "InChI=1/C14H16O4/c1-3-17-10-12(14(16)18-4-2)13(15)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3", "smiles": "O=C(OCC)C(=COCC)C(=O)C=1C=CC=CC1"}, {"compound_id": 3255323, "pref_name": "PHENOL, 2,5-DIMETHYL-4-(1-METHYLCYCLOHEXYL)-", "inchikey": "XSCIZFUSYIOBBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O/c1-11-10-14(16)12(2)9-13(11)15(3)7-5-4-6-8-15/h9-10,16H,4-8H2,1-3H3", "smiles": "Cc1cc(O)c(C)cc1C1(C)CCCCC1"}, {"compound_id": 3219763, "pref_name": "N-(4-(N-HEXADECYL-N-METHYLSULPHAMOYL)-2,5-DIMETHOXYPHENYL)-3-OXO-3-PHENYLPROPIONAMIDE", "inchikey": "CKISAHSCDNMLGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H52N2O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-36(2)43(39,40)33-27-31(41-3)29(25-32(33)42-4)35-34(38)26-30(37)28-22-19-18-20-23-28/h18-20,22-23,25,27H,5-17,21,24,26H2,1-4H3,(H,35,38)", "smiles": "CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1cc(OC)c(NC(=O)CC(=O)c2ccccc2)cc1OC"}, {"compound_id": 3211922, "pref_name": "N-[2-AMINO-4-[[[(4-CYANOPHENYL)AMINO]CARBONYL]AMINO]-5-HYDROXYPHENYL]-2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]HEXANAMIDE", "inchikey": "WCIDAKUHZNYJGA-UHFFFAOYSA-N", "inchi": "InChI=1/C36H47N5O4/c1-8-11-12-32(45-31-18-15-24(35(4,5)9-2)19-26(31)36(6,7)10-3)33(43)40-28-21-30(42)29(20-27(28)38)41-34(44)39-25-16-13-23(22-37)14-17-25/h13-21,32,42H,8-12,38H2,1-7H3,(H,40,43)(H2,39,41,44)", "smiles": "N#CC1=CC=C(C=C1)NC(=O)NC=2C=C(N)C(=CC2O)NC(=O)C(OC3=CC=C(C=C3C(C)(C)CC)C(C)(C)CC)CCCC"}, {"compound_id": 3206848, "pref_name": "BRUCINE", "inchikey": "RRKTZKIUPZVBMF-PLNGPGDESA-N", "inchi": "InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18?,19-,21-,22?,23+/m0/s1", "smiles": "COc1cc2N3C4[C@@H]5C(CC3=O)OCC=C3CN6CC[C@]4([C@@H]6C[C@H]53)c2cc1OC"}, {"compound_id": 3229584, "pref_name": "ALPHA-HYDROXYMETOPROLOL", "inchikey": "OFRYBPCSEMMZHR-AFYYWNPRSA-N", "inchi": "InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3/t13-,15?/m1/s1", "smiles": "CC(C)NC[C@H](COc1ccc(cc1)C(COC)O)O"}, {"compound_id": 3453622, "pref_name": "(-)-CIS-2-(4-CHLOROBENZYL)-CIS-5-ISOPROPYL-1-(1H1,2,4-TRIAZOL-1YLMETHYL)CYCLOPENTANOL ", "inchikey": "QTYCMDBMOLSEAM-NJAFHUGGSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3/t15-,17+,18+/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3439196, "pref_name": "N-(4-((3-(2-(1H-TETRAZOL-5-YL)BENZYLTHIO)-5-BUTYL-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "HCVQVBOACLGIHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N12OS/c1-2-3-12-25-31-36-29(43-18-20-8-4-5-9-22(20)26-32-37-38-33-26)41(25)17-19-13-15-21(16-14-19)30-28(42)24-11-7-6-10-23(24)27-34-39-40-35-27/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,42)(H,32,33,37,38)(H,34,35,39,40)", "smiles": "CCCCc1nnc(SCc2ccccc2c3nnn[nH]3)n1Cc4ccc(NC(=O)c5ccccc5c6nnn[nH]6)cc4"}, {"compound_id": 3220423, "pref_name": "2-(3-AMINO-2,2-DIMETHYLPROPYL)-6-METHOXY-1H-BENZ(DE)ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "OAXARIFQDZZRGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-18(2,9-19)10-20-16(21)12-6-4-5-11-14(23-3)8-7-13(15(11)12)17(20)22/h4-8H,9-10,19H2,1-3H3", "smiles": "COC1=C2C=CC=C3C(=O)N(CC(C)(C)CN)C(=O)C(C=C1)=C23"}, {"compound_id": 2320786, "pref_name": "FONAZINE", "inchikey": "VWNWVCJGUMZDIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3", "smiles": "CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C"}, {"compound_id": 3246871, "pref_name": "1-NAPHTHOYL CHLORIDE", "inchikey": "NSNPSJGHTQIXDO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H7ClO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H", "smiles": "O=C(Cl)C1=CC=CC=2C=CC=CC21"}, {"compound_id": 3225041, "pref_name": "QUINUCLIDINE", "inchikey": "SBYHFKPVCBCYGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2", "smiles": "C1CN2CCC1CC2"}, {"compound_id": 3430215, "pref_name": "N-(4-(DIFLUOROMETHYL)PHENYL)-2-(2-(4-ISOPROPOXYPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "XIHKJNLUXILITA-XTCLZLMSSA-N", "inchi": "InChI=1S/C22H23F2N3O2S/c1-14(2)29-19-10-8-17(9-11-19)26-22-27(3)18(13-30-22)12-20(28)25-16-6-4-15(5-7-16)21(23)24/h4-11,13-14,21H,12H2,1-3H3,(H,25,28)/b26-22+", "smiles": "CC(C)Oc1ccc(cc1)\\N=C/2\\SC=C(CC(=O)Nc3ccc(cc3)C(F)F)N2C"}, {"compound_id": 3256121, "pref_name": "2-METHYLPENT-2-ENAL", "inchikey": "IDEYZABHVQLHAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3", "smiles": "CCC=C(/C)C=O"}, {"compound_id": 3433655, "pref_name": "4-FLUORO-N-(16-OXOOXACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "OUKBBTCMTSACHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32FNO4S/c22-18-13-15-20(16-14-18)28(25,26)23-19-10-7-5-3-1-2-4-6-8-12-21(24)27-17-9-11-19/h13-16,19,23H,1-12,17H2", "smiles": "Fc1ccc(cc1)S(=O)(=O)NC2CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3442396, "pref_name": "6-(5,7-DIMETHYL-4-OXO-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-7-FLUORO-4-(PROP-2-YNYL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "WMYOBQOUBFOEJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13FN6O3/c1-4-5-23-12-7-11(10(18)6-13(12)27-8-14(23)25)24-17(26)15-9(2)20-22(3)16(15)19-21-24/h1,6-7H,5,8H2,2-3H3", "smiles": "Cc1nn(C)c2N=NN(C(=O)c12)c3cc4N(CC#C)C(=O)COc4cc3F"}, {"compound_id": 3254926, "pref_name": "1,3,5-TRIAZIN-2-AMINE, 4-METHOXY-6-(TRIFLUOROMETHYL)-", "inchikey": "DTVMLDILWYLGLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5F3N4O/c1-13-4-11-2(5(6,7)8)10-3(9)12-4/h1H3,(H2,9,10,11,12)", "smiles": "COc1nc(N)nc(n1)C(F)(F)F"}, {"compound_id": 3218978, "pref_name": "DIAMFENETIDE", "inchikey": "JNEZCZPNQCQCFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O5/c1-15(23)21-17-3-7-19(8-4-17)26-13-11-25-12-14-27-20-9-5-18(6-10-20)22-16(2)24/h3-10H,11-14H2,1-2H3,(H,21,23)(H,22,24)", "smiles": "CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(=O)C)cc2)cc1"}, {"compound_id": 3261067, "pref_name": "BENZOIC ACID, 3-(ACETYLAMINO)-5-AMINO-", "inchikey": "SETVYNZSWPLKAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14)", "smiles": "CC(=O)Nc1cc(N)cc(c1)C(O)=O"}, {"compound_id": 3250593, "pref_name": "4-FORMYL-1-(3-SULPHONATOPROPYL)PYRIDINIUM", "inchikey": "BIIFBKKINMHNLM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO4S/c11-8-9-2-5-10(6-3-9)4-1-7-15(12,13)14/h2-3,5-6,8H,1,4,7H2", "smiles": "O=CC1=CC=[N+](C=C1)CCCS(=O)(=O)[O-]"}, {"compound_id": 3260111, "pref_name": "DIETHYLENETRIAMINEPENTAACETIC ACID, SODIUM SALTS", "inchikey": "UXIDHQPACNSJJP-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H23N3O10.Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+1/p-1", "smiles": "[Na+].OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC([O-])=O"}, {"compound_id": 3437075, "pref_name": "7-BROMO-4-((TETRAHYDROFURAN-2-YL)METHYL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "POCBOTLWWPIKGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14BrNO3/c14-9-3-4-11-12(6-9)18-8-13(16)15(11)7-10-2-1-5-17-10/h3-4,6,10H,1-2,5,7-8H2", "smiles": "Brc1ccc2N(CC3CCCO3)C(=O)COc2c1"}, {"compound_id": 3237686, "pref_name": "(3-CHLOROPROPYL)TRIETHOXYSILANE", "inchikey": "KSCAZPYHLGGNPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21ClO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-9H2,1-3H3", "smiles": "ClCCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3198321, "pref_name": "3BETA,13ALPHA-DIHYDROXYLUPANINE", "inchikey": "XQOAPEVXJVZPHW-GAURVVSWSA-N", "smiles": "C1C[C@@H](C(=O)N2[C@H]1[C@H]3C[C@@H](C2)[C@@H]4C[C@H](CCN4C3)O)O"}, {"compound_id": 3213893, "pref_name": "NORAMIDOPYRINE", "inchikey": "JILCEWWZTBBOFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3", "smiles": "CNc1c(C)n(C)n(-c2ccccc2)c1=O"}, {"compound_id": 3244276, "pref_name": "CHLOROTRIPHENYLSILANE", "inchikey": "MNKYQPOFRKPUAE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15ClSi/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "Cl[Si](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3219106, "pref_name": "BENZENE, 1,1'-(1,3,5-HEXATRIENE-1,6-DIYL)BIS-", "inchikey": "BOBLSBAZCVBABY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h1-16H/b2-1+,11-5+,12-6+", "smiles": "C(=CC=Cc1ccccc1)/C=C/c1ccccc1"}, {"compound_id": 3221807, "pref_name": "SBB056832", "inchikey": "KHNGQTJKEPANSZ-UKTHLTGXSA-N", "inchi": "InChI=1S/C12H11NO/c1-9(13-14)11-8-4-6-10-5-2-3-7-12(10)11/h2-8,14H,1H3/b13-9+", "smiles": "CC(=N/O)c1cccc2ccccc12"}, {"compound_id": 3194187, "pref_name": "O-SUCCINYLBENZOATE", "inchikey": "YIVWQNVQRXFZJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)", "smiles": "O=C(O)CCC(=O)c1ccccc1C(=O)O"}, {"compound_id": 3205482, "pref_name": "3-OXO-N-[2-(TRIFLUOROMETHYL)PHENYL]BUTYRAMIDE", "inchikey": "VATRWWPJWVCZTA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10F3NO2/c1-7(16)6-10(17)15-9-5-3-2-4-8(9)11(12,13)14/h2-5H,6H2,1H3,(H,15,17)", "smiles": "O=C(NC=1C=CC=CC1C(F)(F)F)CC(=O)C"}, {"compound_id": 3431822, "pref_name": "N,N'-(DIBENZO[B,J][1,7]PHENANTHROLINE-2,10-DIYLBIS(METHYLENE))DIPROPAN-1-AMINE", "inchikey": "BAQHAHCFORIMOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N4/c1-3-11-29-17-19-6-9-26-22(13-19)15-21-7-10-27-24(28(21)32-26)16-23-14-20(18-30-12-4-2)5-8-25(23)31-27/h5-10,13-16,29-30H,3-4,11-12,17-18H2,1-2H3", "smiles": "CCCNCc1ccc2nc3c(ccc4nc5ccc(CNCCC)cc5cc34)cc2c1"}, {"compound_id": 3218513, "pref_name": "1H-INDOLE, 1,1'-(3,7-DIMETHYL-6-OCTEN-1-YLIDENE)BIS-", "inchikey": "RYWJPLGWOMDLNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30N2/c1-20(2)9-8-10-21(3)19-26(27-17-15-22-11-4-6-13-24(22)27)28-18-16-23-12-5-7-14-25(23)28/h4-7,9,11-18,21,26H,8,10,19H2,1-3H3", "smiles": "CC(CCC=C(C)C)CC(n1ccc2ccccc12)n3ccc4ccccc34"}, {"compound_id": 3427259, "pref_name": "2-ACETYLAMINO-N-BENZYL-PROPIONAMIDE ", "inchikey": "BPFHGNNTKPHSPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2/c1-9(14-10(2)15)12(16)13-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,13,16)(H,14,15)", "smiles": "CC(NC(=O)C)C(=O)NCc1ccccc1"}, {"compound_id": 3221851, "pref_name": "N,2-DI-SEC-BUTYL-3-METHYLVALERAMIDE", "inchikey": "NJYRBFYAWUYSIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H29NO/c1-7-10(4)13(11(5)8-2)14(16)15-12(6)9-3/h10-13H,7-9H2,1-6H3,(H,15,16)", "smiles": "O=C(NC(C)CC)C(C(C)CC)C(C)CC"}, {"compound_id": 3227777, "pref_name": "3-(DIMETHOXYMETHYLSILYL)PROPYL METHACRYLATE", "inchikey": "LZMNXXQIQIHFGC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O4Si/c1-9(2)10(11)14-7-6-8-15(5,12-3)13-4/h1,6-8H2,2-5H3", "smiles": "O=C(OCCC[Si](OC)(OC)C)C(=C)C"}, {"compound_id": 3454031, "pref_name": "5-HEXYL-3-(1-HYDROXYETHYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "PWMIAFDNVADUDC-NTMALXAHSA-N", "inchi": "InChI=1S/C12H19NO3/c1-3-4-5-6-7-9-11(15)10(8(2)14)12(16)13-9/h9,14H,3-7H2,1-2H3,(H,13,16)/b10-8-", "smiles": "CCCCCCC1NC(=O)\\C(=C(\\C)/O)\\C1=O"}, {"compound_id": 3212796, "pref_name": "TETRAETHYLAMMONIUM", "inchikey": "CBXCPBUEXACCNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1", "smiles": "CC[N+](CC)(CC)CC"}, {"compound_id": 3206625, "pref_name": "3-METHYL-2-PHENYLPYRIDINE", "inchikey": "BJATUPPYBZHEIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N/c1-10-6-5-9-13-12(10)11-7-3-2-4-8-11/h2-9H,1H3", "smiles": "Cc1c(nccc1)c1ccccc1"}, {"compound_id": 3232406, "pref_name": "SUXETHONIUM CHLORIDE", "inchikey": "DIWYJMPVHQDIMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34N2O4/c1-7-17(3,4)11-13-21-15(19)9-10-16(20)22-14-12-18(5,6)8-2/h7-14H2,1-6H3/q+2", "smiles": "[Cl-].[Cl-].CC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CC"}, {"compound_id": 3229845, "pref_name": "L-THREONIC ACID-1,4-LACTONE", "inchikey": "SGMJBNSHAZVGMC-STHAYSLISA-N", "inchi": "InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m0/s1", "smiles": "O=C1OCC(O)C1O"}, {"compound_id": 3458084, "pref_name": "N-(2-CHLORO-PHENYL)-4-(1H-INDOL-3-YLAZO)-BENZAMIDE", "inchikey": "KQYQIZVVRYINAN-QPLCGJKRSA-N", "inchi": "InChI=1S/C21H15ClN4O/c22-17-6-2-4-8-19(17)24-21(27)14-9-11-15(12-10-14)25-26-20-13-23-18-7-3-1-5-16(18)20/h1-13,23H,(H,24,27)/b26-25-", "smiles": "Clc1ccccc1NC(=O)c2ccc(cc2)N=Nc3c[nH]c4ccccc34"}, {"compound_id": 3239224, "pref_name": "PARETHOXYCAINE HYDROCHLORIDE", "inchikey": "SFLZPZAKIKUJKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO3/c1-4-16(5-2)11-12-19-15(17)13-7-9-14(10-8-13)18-6-3/h7-10H,4-6,11-12H2,1-3H3", "smiles": "[Cl-].CCOc1ccc(cc1)C(=O)OCCN(CC)CC.[H+]"}, {"compound_id": 3253622, "pref_name": "9\u00df,11\u00df-EPOXY-17,21-DIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "GBDXNHBVYAMODG-DEGNENOVSA-N", "inchi": "InChI=1/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]35O[C@H]5C[C@]2(C)[C@@]1(O)C(=O)CO"}, {"compound_id": 3200015, "pref_name": "4-(2-CHLOROPHENYLAZO)-2,5-DIMETHOXYANILINE", "inchikey": "WYFCDGYRAULRHY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14ClN3O2/c1-19-13-8-12(14(20-2)7-10(13)16)18-17-11-6-4-3-5-9(11)15/h3-8H,16H2,1-2H3", "smiles": "ClC=1C=CC=CC1N=NC=2C=C(OC)C(N)=CC2OC"}, {"compound_id": 3435133, "pref_name": "(S)-1-((10-BROMO-2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE-2-CARBOXYLIC ACID", "inchikey": "YNVAYGQUMNRHPT-SFHVURJKSA-N", "inchi": "InChI=1S/C24H26BrNO6/c1-29-19-8-13-14-9-20(30-2)22(32-4)11-16(14)23(25)17(15(13)10-21(19)31-3)12-26-7-5-6-18(26)24(27)28/h8-11,18H,5-7,12H2,1-4H3,(H,27,28)/t18-/m0/s1", "smiles": "COc1cc2c(Br)c(CN3CCC[C@H]3C(=O)O)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3442665, "pref_name": "(E)-1-(6-HYDROXYBENZOFURAN-5-YL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "YJWNQSHLVFMJKR-QPJJXVBHSA-N", "inchi": "InChI=1S/C18H14O4/c1-21-14-5-2-12(3-6-14)4-7-16(19)15-10-13-8-9-22-18(13)11-17(15)20/h2-11,20H,1H3/b7-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc3ccoc3cc2O)cc1"}, {"compound_id": 3260388, "pref_name": "FORMAMIDE, N-ETHENYL-", "inchikey": "ZQXSMRAEXCEDJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO/c1-2-4-3-5/h2-3H,1H2,(H,4,5)", "smiles": "C=CNC=O"}, {"compound_id": 3256890, "pref_name": "ETHYL PENT-2-YN-1-OATE", "inchikey": "XDPRPKSTFBPPHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h3-4H2,1-2H3", "smiles": "CCOC(=O)C#CCC"}, {"compound_id": 3446346, "pref_name": "ETHYL 4-(3'-BROMOPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "BGRYMUYUFUUJHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17BrN4O2/c1-2-28-21(27)18-12-23-20-17(13-24-26(20)16-9-4-3-5-10-16)19(18)25-15-8-6-7-14(22)11-15/h3-13H,2H2,1H3,(H,23,25)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4cccc(Br)c4"}, {"compound_id": 3250933, "pref_name": "(2S,3S,4S,5R)-6-[[(4R,4AR,7S,7AR,12BS)-9-HYDROXY-3-METHYL-2,4,4A,7,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-7-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "GNJCUHZOSOYIEC-FJUCOFCUSA-N", "inchi": "InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22?,23-/m0/s1", "smiles": "CN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3453007, "pref_name": "(R/S)4-(4-BROMOPHENYL)-2-{2-HYDROXY-3-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]PROPYL}-PHTHALAZIN-1(2H)-ONE", "inchikey": "LVEVKLIMPQWTRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29BrN4O3/c1-36-26-9-5-4-8-25(26)32-16-14-31(15-17-32)18-22(34)19-33-28(35)24-7-3-2-6-23(24)27(30-33)20-10-12-21(29)13-11-20/h2-13,22,34H,14-19H2,1H3", "smiles": "COc1ccccc1N2CCN(CC(O)CN3N=C(c4ccc(Br)cc4)c5ccccc5C3=O)CC2"}, {"compound_id": 3202878, "pref_name": "EPSILON-(GAMMA-GLUTAMYL)-LYSINE", "inchikey": "LNLLNTMHVMIMOG-YUMQZZPRSA-N", "inchi": "InChI=1S/C11H21N3O5/c12-6-2-1-3-8(11(18)19)14-9(15)5-4-7(13)10(16)17/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1", "smiles": "NCCCC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O"}, {"compound_id": 3432046, "pref_name": "N,N-DIETHYLCINNAMAMIDE", "inchikey": "GUYVMSJRMMFSQO-ZHACJKMWSA-N", "inchi": "InChI=1S/C13H17NO/c1-3-14(4-2)13(15)11-10-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10+", "smiles": "CCN(CC)C(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3456245, "pref_name": "6-TERT-BUTYL-4-OXO-2-PROPIONAMIDO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "CTVQDZKOASUJIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6N2O3/c14-9-6-3-1-2-4-7(6)16-11-8(9)10(15)12-5-13-11/h1-5H,(H,12,13,15)", "smiles": "O=C1NC=NC2=C1C(=O)c3ccccc3O2"}, {"compound_id": 3441977, "pref_name": "PERENNIPORIDE D", "inchikey": "SEXRKUXABLFHSA-LQAWEQHXSA-N", "inchi": "InChI=1S/C17H20O8/c1-4-8-12(23-2)5-9-13(14(8)20)10(18)7-17(24-3)16(9,22)6-11(19)15(21)25-17/h5,11,19-20,22H,4,6-7H2,1-3H3/t11-,16-,17+/m1/s1", "smiles": "CCc1c(O)c2C(=O)C[C@]3(OC)OC(=O)[C@H](O)C[C@@]3(O)c2cc1OC"}, {"compound_id": 3226530, "pref_name": "THIOPHENE", "inchikey": "YTPLMLYBLZKORZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H", "smiles": "c1ccsc1"}, {"compound_id": 2319181, "pref_name": "REMOXIPRIDE", "inchikey": "GUJRSXAPGDDABA-NSHDSACASA-N", "inchi": "InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1", "smiles": "CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC"}, {"compound_id": 3236738, "pref_name": "DIPROPYL GLUTARATE", "inchikey": "IXAVSISAEGUDSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-3-8-14-10(12)6-5-7-11(13)15-9-4-2/h3-9H2,1-2H3", "smiles": "CCCOC(=O)CCCC(=O)OCCC"}, {"compound_id": 3454178, "pref_name": "2-(3-((2-BROMOPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "YDAUJNASTCPFBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18BrNO3/c1-19-17(20)16(21-2)13-7-5-6-12(10-13)11-22-15-9-4-3-8-14(15)18/h3-10,16H,11H2,1-2H3,(H,19,20)", "smiles": "CNC(=O)C(OC)c1cccc(COc2ccccc2Br)c1"}, {"compound_id": 3195271, "pref_name": "AZANIDAZOLE", "inchikey": "LHIALLMPKJMSIQ-NSCUHMNNSA-N", "inchi": "InChI=1S/C10H10N6O2/c1-15-8(13-6-9(15)16(17)18)3-2-7-4-5-12-10(11)14-7/h2-6H,1H3,(H2,11,12,14)/b3-2+", "smiles": "Cn1c(C=Cc2ccnc(N)n2)ncc1[N+]([O-])=O"}, {"compound_id": 3444002, "pref_name": "N-PROPYL 2-(2-METHOXY-4-METHYLPHENOXY)ACETATE", "inchikey": "AABRFKSHOOOQFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O4/c1-4-7-16-13(14)9-17-11-6-5-10(2)8-12(11)15-3/h5-6,8H,4,7,9H2,1-3H3", "smiles": "CCCOC(=O)COc1ccc(C)cc1OC"}, {"compound_id": 2124889, "pref_name": "PANTOPRAZOLE SODIUM", "inchikey": "CGJRLPRCWSHOFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F2N3O4S.Na.H2O/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;/h3-7,15H,8H2,1-2H3;;1H2/q-1;+1;", "smiles": "COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.[Na+]"}, {"compound_id": 3249853, "pref_name": "2-ACETYL-6-METHOXYNAPHTHALENE", "inchikey": "GGWCZBGAIGGTDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10/h3-8H,1-2H3", "smiles": "COc1ccc2cc(ccc2c1)C(C)=O"}, {"compound_id": 2126508, "pref_name": "DORZOLAMIDE", "inchikey": "IAVUPMFITXYVAF-XPUUQOCRSA-N", "inchi": "InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1", "smiles": "CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21"}, {"compound_id": 3457031, "pref_name": "6-CHLORO-5-(2-CHLORO-6-FLUOROPHENYL)-N4-ISOPROPYL-N2-PHENYLPYRIMIDINE-2,4-DIAMINE", "inchikey": "ABADREUEDXTCHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17Cl2FN4/c1-11(2)23-18-16(15-13(20)9-6-10-14(15)22)17(21)25-19(26-18)24-12-7-4-3-5-8-12/h3-11H,1-2H3,(H2,23,24,25,26)", "smiles": "CC(C)Nc1nc(Nc2ccccc2)nc(Cl)c1c3c(F)cccc3Cl"}, {"compound_id": 3254144, "pref_name": "1-METHYLBUTYL METHACRYLATE", "inchikey": "QSYOAKOOQMVVTO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-5-6-8(4)11-9(10)7(2)3/h8H,2,5-6H2,1,3-4H3", "smiles": "O=C(OC(C)CCC)C(=C)C"}, {"compound_id": 3230404, "pref_name": "ANTIBIOTIC G 418", "inchikey": "BRZYSWJRSDMWLG-DJWUNRQOSA-N", "inchi": "InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1", "smiles": "C[C@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O"}, {"compound_id": 3199262, "pref_name": "5-NITROPYRIDIN-2-OL", "inchikey": "XKWSQIMYNVLGBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2O3/c8-5-2-1-4(3-6-5)7(9)10/h1-3H,(H,6,8)", "smiles": "[O-][N+](=O)c1c[nH]c(=O)cc1"}, {"compound_id": 3439867, "pref_name": "3-{5-[4-(3,5-DIMETHYL-PIPERIDIN-1-YL)-6-(QUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "GZLHPEHEUPFJFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H25N7O4S/c1-17-13-18(2)16-37(15-17)27-32-28(40-23-11-5-8-19-9-6-12-31-24(19)23)34-29(33-27)42-30-36-35-25(41-30)21-14-20-7-3-4-10-22(20)39-26(21)38/h3-12,14,17-18H,13,15-16H2,1-2H3", "smiles": "CC1CC(C)CN(C1)c2nc(Oc3cccc4cccnc34)nc(Sc5oc(nn5)C6=Cc7ccccc7OC6=O)n2"}, {"compound_id": 3448396, "pref_name": "DIMETHYL-(2-OXO-[1,2]DITHIOLAN-3-YLMETHYL)-AMINEOXALIC ACID", "inchikey": "JJTPWFXFPHWISJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NOS2.C2H2O4/c1-7(2)5-6-3-4-9-10(6)8;3-1(4)2(5)6/h6H,3-5H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CC1CCS[S+]1[O-].OC(=O)C(=O)O"}, {"compound_id": 3219824, "pref_name": "5-(BENZYLOXY)-2-NITROTOLUENE", "inchikey": "PBAXHOUGHZKSRP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13NO3/c1-11-9-13(7-8-14(11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3", "smiles": "O=[N+]([O-])C1=CC=C(OCC=2C=CC=CC2)C=C1C"}, {"compound_id": 3247342, "pref_name": "5-NONYL-1H-1,2,4-TRIAZOL-3-AMINE MONOHYDROCHLORIDE", "inchikey": "NMJBSPACYAOHCC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22N4.ClH/c1-2-3-4-5-6-7-8-9-10-13-11(12)15-14-10;/h2-9H2,1H3,(H3,12,13,14,15);1H", "smiles": "Cl.N=1N=C(NC1N)CCCCCCCCC"}, {"compound_id": 3238293, "pref_name": "N-(4-CHLOROPHENOXY)PHENYLUREA", "inchikey": "UJNBRWHYYUWQMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O2/c14-9-1-5-11(6-2-9)18-12-7-3-10(4-8-12)16-13(15)17/h1-8H,(H3,15,16,17)", "smiles": "NC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1"}, {"compound_id": 3434772, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL 2-(NAPHTHALEN-1-YL)ACETATE", "inchikey": "BUYIUHDBZGNBMU-AZGAKELHSA-N", "inchi": "InChI=1S/C26H24O5/c1-26-12-5-9-19(23(26)25(28)31-24(26)20-11-13-29-15-20)16-30-22(27)14-18-8-4-7-17-6-2-3-10-21(17)18/h2-4,6-8,10-11,13,15,24H,5,9,12,14,16H2,1H3/t24-,26+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)COC(=O)Cc4cccc5ccccc45"}, {"compound_id": 3195475, "pref_name": "SANICULOSIDE R-1", "inchikey": "ARQLEOCMMPMRQH-ULDGSTSNSA-N", "smiles": "CCC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CO)O"}, {"compound_id": 3438887, "pref_name": "2-(3,4-DIMETHOXYPHENYL)-4-PHENYL-2,3-DIHYDROBENZO[B][1,4]THIAZEPINE", "inchikey": "JRNZNKVMGWUEKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21NO2S/c1-25-20-13-12-17(14-21(20)26-2)23-15-19(16-8-4-3-5-9-16)24-18-10-6-7-11-22(18)27-23/h3-14,23H,15H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2CC(=Nc3ccccc3S2)c4ccccc4"}, {"compound_id": 3211756, "pref_name": "2,4-HEXADIYNE-1,6-DIOL, BIS(4-METHYLBENZENESULFONATE)", "inchikey": "DXMVSZQXZAMXJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O6S2/c1-17-7-11-19(12-8-17)27(21,22)25-15-5-3-4-6-16-26-28(23,24)20-13-9-18(2)10-14-20/h7-14H,15-16H2,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)OCC#CC#CCOS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3446033, "pref_name": "(3S)-3-(3-(3-ACETYLPHENYL)-1-((3AS,6S,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)UREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "ZPTDDVUEXCCEOQ-GLQKBEORSA-N", "inchi": "InChI=1S/C34H43N3O11/c1-18(38)20-13-10-14-21(15-20)36-32(40)37(22(16-23(35)39)24-25(41-6)27-30(43-24)47-33(2,3)45-27)29-26(42-17-19-11-8-7-9-12-19)28-31(44-29)48-34(4,5)46-28/h7-15,22,24-31H,16-17H2,1-6H3,(H2,35,39)(H,36,40)/t22-,24+,25-,26-,27+,28-,29?,30+,31-/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(C3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5)C(=O)Nc6cccc(c6)C(=O)C"}, {"compound_id": 3239657, "pref_name": "ALPHA-BROMO-2',5'-DIMETHOXYACETOPHENONE", "inchikey": "RGQNFYVSEWDUEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5H,6H2,1-2H3", "smiles": "COc1cc(C(=O)CBr)c(OC)cc1"}, {"compound_id": 3221077, "pref_name": "CANRENOIC ACID", "inchikey": "PBKZPPIHUVSDNM-WNHSNXHDSA-N", "inchi": "InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)CCC(O)=O"}, {"compound_id": 3438290, "pref_name": "2,3-DIHYDRO-9-METHOXY-2-THIOXOPYRIMIDO[4,5-B]QUINOLIN-4(1H)-ONE", "inchikey": "NMHITHHZPSYIQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O2S/c1-17-8-4-2-3-6-5-7-10(13-9(6)8)14-12(18)15-11(7)16/h2-5H,1H3,(H2,13,14,15,16,18)", "smiles": "COc1cccc2cc3C(=O)NC(=S)Nc3nc12"}, {"compound_id": 3259631, "pref_name": "VERALININE", "inchikey": "PAKZQLJDHCBPOR-CSJNWPKOSA-N", "inchi": "InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)26(3)14-12-22-21-7-6-19-15-20(29)11-13-27(19,4)24(21)9-8-23(22)26/h6,8,17-18,20-22,24-25,28-29H,5,7,9-16H2,1-4H3/t17-,18+,20-,21-,22-,24-,25-,26-,27-/m0/s1", "smiles": "C[C@H]1CC[C@H](NC1)[C@@H](C)[C@@]2(CC[C@@H]3C2=CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C"}, {"compound_id": 3443748, "pref_name": "1-(2-(2,4-DIBROMOPHENOXY)ETHYL)-4-METHYLPIPERAZINE OXALATE", "inchikey": "ALGIYCGGZCTOEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18Br2N2O.C2H2O4/c1-16-4-6-17(7-5-16)8-9-18-13-3-2-11(14)10-12(13)15;3-1(4)2(5)6/h2-3,10H,4-9H2,1H3;(H,3,4)(H,5,6)", "smiles": "CN1CCN(CCOc2ccc(Br)cc2Br)CC1.OC(=O)C(=O)O"}, {"compound_id": 3434924, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "QIJFEWAVLUJVQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClF3IN2O3/c1-19(2,10-30-3)27-18(29)16-12(5-4-6-15(16)25)17(28)26-11-7-8-14(21)13(9-11)20(22,23)24/h4-9H,10H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(Cl)c(c2)C(F)(F)F"}, {"compound_id": 3260300, "pref_name": "BENZOIC ACID, 3-IODO-, METHYL ESTER", "inchikey": "NPXOIGSBRLCOSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7IO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3", "smiles": "COC(=O)c1cccc(I)c1"}, {"compound_id": 3196053, "pref_name": "3-HYDROXY-ZOTEPINE", "inchikey": "MOEFMTBUTHFFHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNO2S/c1-20(2)7-8-22-16-9-12-3-5-14(21)11-18(12)23-17-6-4-13(19)10-15(16)17/h3-6,9-11,21H,7-8H2,1-2H3", "smiles": "CN(C)CCOC1=Cc2ccc(cc2Sc2ccc(cc12)Cl)O"}, {"compound_id": 3203494, "pref_name": "1-(OXAN-2-YL)-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE", "inchikey": "ZZRFDLHBMBHJTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h8-9,12H,5-7,10H2,1-4H3", "smiles": "CC1(C)OB(OC1(C)C)c1ccnn1C1CCCCO1"}, {"compound_id": 3453226, "pref_name": "EXO-3,5-ANHYDRO-6,8-DIDEOXY-1,2-O-(S)-TRICHLOROETHYLIDENE-ALPHA-D-XYLO-1,4-FURANO-7-ULOSE-DI-O-METHYLACETAL", "inchikey": "UDRVGRHJMREVOR-XDWIBSHNSA-N", "inchi": "InChI=1S/C12H17Cl3O6/c1-11(16-2,17-3)4-5-6-7(18-5)8-9(19-6)21-10(20-8)12(13,14)15/h5-10H,4H2,1-3H3/t5?,6-,7-,8-,9-,10+/m1/s1", "smiles": "COC(C)(CC1O[C@@H]2[C@@H]1O[C@@H]3O[C@H](O[C@H]23)C(Cl)(Cl)Cl)OC"}, {"compound_id": 3258638, "pref_name": "3,6-DICHLORO-4-METHYLPYRIDAZINE", "inchikey": "ROYHWGZNGMXQEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4Cl2N2/c1-3-2-4(6)8-9-5(3)7/h2H,1H3", "smiles": "Cc1c(Cl)nnc(Cl)c1"}, {"compound_id": 3244825, "pref_name": "2-METHYL-1,4-DIAZABICYCLO[2.2.2]OCTANE", "inchikey": "QXKMWFFBWDHDCB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14N2/c1-7-6-8-2-4-9(7)5-3-8/h7H,2-6H2,1H3", "smiles": "N12CCN(CC1)C(C)C2"}, {"compound_id": 3434827, "pref_name": "N-(4-CHLOROPHENYL)-N-((ETHYL PROPANOATE)-3-YL-BENZYLAMINYLTHIO)-N'-(2,6-DIFLUOROBENZOYL)UREA", "inchikey": "CBQOABKBYVHNLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24ClF2N3O4S/c1-2-36-23(33)15-16-31(17-18-7-4-3-5-8-18)37-32(20-13-11-19(27)12-14-20)26(35)30-25(34)24-21(28)9-6-10-22(24)29/h3-14H,2,15-17H2,1H3,(H,30,34,35)", "smiles": "CCOC(=O)CCN(Cc1ccccc1)SN(C(=O)NC(=O)c2c(F)cccc2F)c3ccc(Cl)cc3"}, {"compound_id": 3206086, "pref_name": "2-ETHOXYETHYLMERCURY ACETATE", "inchikey": "FAVXZIAISXPFRT-UHFFFAOYSA-M", "inchi": "InChI=1/C4H9O.C2H4O2.Hg/c1-3-5-4-2;1-2(3)4;/h1,3-4H2,2H3;1H3,(H,3,4);/q;;+1/p-1/rC4H9HgO.C2H4O2/c1-2-6-4-3-5;1-2(3)4/h2-4H2,1H3;1H3,(H,3,4)/q+1;/p-1", "smiles": "CCOCC[Hg+].CC(=O)[O-]"}, {"compound_id": 3455613, "pref_name": "1-ISOPROPYL-5-(3-PHENETHYLOXYPHENYL)IMIDAZOLE", "inchikey": "QJJCXZHLPQMFQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O/c1-16(2)22-15-21-14-20(22)18-9-6-10-19(13-18)23-12-11-17-7-4-3-5-8-17/h3-10,13-16H,11-12H2,1-2H3", "smiles": "CC(C)n1cncc1c2cccc(OCCc3ccccc3)c2"}, {"compound_id": 2321571, "pref_name": "CHLOROGUANIDE", "inchikey": "SSOLNOMRVKKSON-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)", "smiles": "CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1"}, {"compound_id": 2319773, "pref_name": "N-ACETYLGLUCOSAMINE ", "inchikey": "OVRNDRQMDRJTHS-FMDGEEDCSA-N", "inchi": "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O"}, {"compound_id": 3204950, "pref_name": "TETRADECYLBENZENESULPHONIC ACID", "inchikey": "UNYKBGSYYHWZCB-UHFFFAOYSA-N", "inchi": "InChI=1/C20H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)24(21,22)23/h14-15,17-18H,2-13,16H2,1H3,(H,21,22,23)", "smiles": "CCCCCCCCCCCCCCc1ccccc1S(=O)(=O)O"}, {"compound_id": 3458787, "pref_name": "3-(4-(TRIFLUOROMETHYL)BENZYLSULFONYL)-N-(4-CHLOROBENZYLIDENE)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "WGDPZENCNONIEW-IPBVOBEMSA-N", "inchi": "InChI=1S/C23H19ClF3N5O2S2/c1-14(2)19-12-35-21(29-19)20-30-31-22(32(20)28-11-15-5-9-18(24)10-6-15)36(33,34)13-16-3-7-17(8-4-16)23(25,26)27/h3-12,14H,13H2,1-2H3/b28-11+", "smiles": "CC(C)c1csc(n1)c2nnc(n2\\N=C\\c3ccc(Cl)cc3)S(=O)(=O)Cc4ccc(cc4)C(F)(F)F"}, {"compound_id": 3228330, "pref_name": "3-METHYLPENTYL ISOVALERATE", "inchikey": "BCLOAPWHACMPQO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-5-10(4)6-7-13-11(12)8-9(2)3/h9-10H,5-8H2,1-4H3", "smiles": "O=C(OCCC(C)CC)CC(C)C"}, {"compound_id": 3203231, "pref_name": "ACETAMIDE, N-[4-METHOXY-3-[(PHENYLMETHYL)AMINO]PHENYL]-", "inchikey": "YVYKCBBUIXNBDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O2/c1-12(19)18-14-8-9-16(20-2)15(10-14)17-11-13-6-4-3-5-7-13/h3-10,17H,11H2,1-2H3,(H,18,19)", "smiles": "COc1c(NCc2ccccc2)cc(NC(=O)C)cc1"}, {"compound_id": 3235780, "pref_name": "DIAVERIDINE", "inchikey": "LDBTVAXGKYIFHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)", "smiles": "COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC"}, {"compound_id": 3430432, "pref_name": "ALPHA-ARTEETHER", "inchikey": "NLYNIRQVMRLPIQ-VBGZEHGNSA-N", "inchi": "InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15-,16+,17-/m1/s1", "smiles": "CCO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3"}, {"compound_id": 3208297, "pref_name": "2,6,10-TRIMETHYLCYCLODODECANONE", "inchikey": "HSQWMKJHYFHGPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O/c1-12-6-4-7-13(2)10-11-15(16)14(3)9-5-8-12/h12-14H,4-11H2,1-3H3", "smiles": "O=C1CCC(C)CCCC(C)CCCC1C"}, {"compound_id": 3459358, "pref_name": "17-(PHENYLAMINO)-17-AZAPENTACYCLO[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]NONADECA-2,4,6,9(14),10,12-HEXAENE-16,18-DIONE", "inchikey": "FODUDRORRAPVBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N2O2/c27-23-21-19-15-10-4-5-11-16(15)20(18-13-7-6-12-17(18)19)22(21)24(28)26(23)25-14-8-2-1-3-9-14/h1-13,19-22,25H", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1Nc6ccccc6"}, {"compound_id": 3459709, "pref_name": "2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)-N'-(3,4,5-TRIMETHOXYBENZYLIDENE)NICOTINOHYDRAZIDE", "inchikey": "WHLUFTAMMOPSGQ-XODNFHPESA-N", "inchi": "InChI=1S/C23H21F3N4O4/c1-32-18-10-14(11-19(33-2)20(18)34-3)13-28-30-22(31)17-8-5-9-27-21(17)29-16-7-4-6-15(12-16)23(24,25)26/h4-13H,1-3H3,(H,27,29)(H,30,31)/b28-13+", "smiles": "COc1cc(\\C=N\\NC(=O)c2cccnc2Nc3cccc(c3)C(F)(F)F)cc(OC)c1OC"}, {"compound_id": 3433049, "pref_name": "N-(4-(3,5-DICHLORO-4-(1,1,2,2-TETRAFLUOROETHOXY)PHENOXY)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "KVWCBAXIVDASII-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12Cl2F6N2O4/c23-13-8-12(9-14(24)18(13)36-22(29,30)20(27)28)35-11-6-4-10(5-7-11)31-21(34)32-19(33)17-15(25)2-1-3-16(17)26/h1-9,20H,(H2,31,32,33,34)", "smiles": "FC(F)C(F)(F)Oc1c(Cl)cc(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)cc1Cl"}, {"compound_id": 3208000, "pref_name": "CYCLOHEXANEMETHANOL, .ALPHA.,3,3-TRIMETHYL-, 1-FORMATE", "inchikey": "NFASPEPDTMCBEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-9(13-8-12)10-5-4-6-11(2,3)7-10/h8-10H,4-7H2,1-3H3", "smiles": "CC(OC=O)C1CCCC(C)(C)C1"}, {"compound_id": 2321474, "pref_name": "DIETHYLTOLUAMIDE", "inchikey": "MMOXZBCLCQITDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)c1cccc(C)c1"}, {"compound_id": 3225626, "pref_name": "4-HYDROXYESTRONE", "inchikey": "XQZVQQZZOVBNLU-QDTBLXIISA-N", "inchi": "InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(c(c4CC[C@H]3[C@@H]1CCC2=O)O)O"}, {"compound_id": 3194920, "pref_name": "OCTADECANAMIDE, N-[[2-[BIS(2-HYDROXYETHYL)AMINO]ETHOXY]METHYL]-", "inchikey": "ZFTNSSDKWRIVEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)26-24-31-23-20-27(18-21-28)19-22-29/h28-29H,2-24H2,1H3,(H,26,30)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCOCCN(CCO)CCO"}, {"compound_id": 3215391, "pref_name": "2-PROPENOIC ACID, 3-(4-NITROPHENYL)-", "inchikey": "XMMRNCHTDONGRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3+", "smiles": "OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3229547, "pref_name": "(Z)(Z)-3,6-NONADIEN-1-OL", "inchikey": "PICGPEBVZGCYBV-CWWKMNTPSA-N", "inchi": "InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,10H,2,5,8-9H2,1H3/b4-3-,7-6-", "smiles": "CCC=C/CC=C/CCO"}, {"compound_id": 3225281, "pref_name": "CYCLOPENTYLPHENYLGLYCOLIC ACID", "inchikey": "WFLUEQCOAQCQLP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)", "smiles": "O=C(O)C(O)(C=1C=CC=CC1)C2CCCC2"}, {"compound_id": 2322442, "pref_name": "ALBACONAZOLE", "inchikey": "UHIXWHUVLCAJQL-MPBGBICISA-N", "inchi": "InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1", "smiles": "C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F"}, {"compound_id": 3248331, "pref_name": "N-(2-METHYL-1-PHENYLPROPAN-2-YL)ACETAMIDE", "inchikey": "AVEJEOTYLAFEDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-10(14)13-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,13,14)", "smiles": "CC(=O)NC(C)(C)Cc1ccccc1"}, {"compound_id": 3255745, "pref_name": "N-ETHYL-2-ISOPROPYL-2,4-DIMETHYLVALERAMIDE", "inchikey": "TXZSLZLHRVGMMP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25NO/c1-7-13-11(14)12(6,10(4)5)8-9(2)3/h9-10H,7-8H2,1-6H3,(H,13,14)", "smiles": "O=C(NCC)C(C)(CC(C)C)C(C)C"}, {"compound_id": 3192894, "pref_name": "TRIMETHYLHEXYL FORMATE", "inchikey": "PIVRMVYQHOUADC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-5-6-7-9(2)10(3,4)12-8-11/h8-9H,5-7H2,1-4H3", "smiles": "O=COC(C)(C)C(C)CCCC"}, {"compound_id": 3204592, "pref_name": "5-((2-AMINOPHENYL)METHYL)-O-TOLUIDINE", "inchikey": "JNBOIADEIRQOQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c1-10-6-7-11(9-14(10)16)8-12-4-2-3-5-13(12)15/h2-7,9H,8,15-16H2,1H3", "smiles": "Cc1c(N)cc(Cc2c(N)cccc2)cc1"}, {"compound_id": 3199365, "pref_name": "DIBENZO(A,E)FLUORANTHENE", "inchikey": "JHOWUOKQHJHGMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-3-9-17-15(7-1)13-22-19-11-5-6-12-20(19)23-18-10-4-2-8-16(18)14-21(17)24(22)23/h1-14H", "smiles": "C1=CC=C2C(=C1)C1=CC3=CC=CC=C3C3=CC4=CC=CC=C4C2=C13"}, {"compound_id": 3238969, "pref_name": "PRIMAPTERIN", "inchikey": "LNXRKRFGNHXANN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-5-7(12-4)13-9(10)14-8(5)17/h2-3,6,15-16H,1H3,(H3,10,12,13,14,17)", "smiles": "CC(O)C(O)c1cnc2C(=O)N=C(N)Nc2n1"}, {"compound_id": 3448581, "pref_name": "6-METHYL-2-OXO-2H-PYRAN-4-YL CINNAMATE", "inchikey": "IZXMHKYMXPIJGK-BQYQJAHWSA-N", "inchi": "InChI=1S/C15H12O4/c1-11-9-13(10-15(17)18-11)19-14(16)8-7-12-5-3-2-4-6-12/h2-10H,1H3/b8-7+", "smiles": "CC1=CC(=CC(=O)O1)OC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3237003, "pref_name": "2-[(DIMETHYLAMINO)METHYL]CYCLOHEXANONE", "inchikey": "QDHLEFBSGUGHCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO/c1-10(2)7-8-5-3-4-6-9(8)11/h8H,3-7H2,1-2H3", "smiles": "CN(C)CC1CCCCC1=O"}, {"compound_id": 3447132, "pref_name": "RS-TRANS-4-CHLORO-N-ISOBUTYL-N-(4-NITROBENZYL)PENT-2-ENAMIDE ", "inchikey": "OTPCQMJVCJWOOB-RUDMXATFSA-N", "inchi": "InChI=1S/C16H21ClN2O3/c1-12(2)10-18(16(20)9-4-13(3)17)11-14-5-7-15(8-6-14)19(21)22/h4-9,12-13H,10-11H2,1-3H3/b9-4+", "smiles": "CC(C)CN(Cc1ccc(cc1)[N+](=O)[O-])C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3429391, "pref_name": "2-(2-NITROPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "RNWYXLYZTFUGQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3/c18-17(19)14-9-5-4-8-12(14)15-16-13(10-20-15)11-6-2-1-3-7-11/h1-9,13H,10H2", "smiles": "[O-][N+](=O)c1ccccc1C2=NC(CO2)c3ccccc3"}, {"compound_id": 3216007, "pref_name": "CHLORODIMETHYLSILANE", "inchikey": "QABCGOSYZHCPGN-UHFFFAOYSA-N", "smiles": "C[Si](C)Cl"}, {"compound_id": 2123340, "pref_name": "CARTEOLOL HYDROCHLORIDE", "inchikey": "FYBXRCFPOTXTJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H", "smiles": "CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.Cl"}, {"compound_id": 3436973, "pref_name": "3-{2-[4-(4-HYDROXY-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-5-PHENYLOXAZOLIDINE-2,4-DIONE", "inchikey": "KETPUGGJDNEUHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O4/c25-18-8-6-17(7-9-18)23-13-10-22(11-14-23)12-15-24-20(26)19(28-21(24)27)16-4-2-1-3-5-16/h1-9,19,25H,10-15H2", "smiles": "Oc1ccc(cc1)N2CCN(CCN3C(=O)OC(C3=O)c4ccccc4)CC2"}, {"compound_id": 3238200, "pref_name": "(1A,3\u00df,6A)-A,A,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPTANE-3-METHANOL", "inchikey": "HSMACHQZLSQBIN-OYNCUSHFSA-N", "inchi": "InChI=1/C10H18O2/c1-9(2,11)7-4-5-10(3)8(6-7)12-10/h7-8,11H,4-6H2,1-3H3", "smiles": "CC(C)(O)[C@H]1CC[C@@]2(C)O[C@H]2C1"}, {"compound_id": 3456817, "pref_name": "2-METHOXY-5-METHYL-5-NAPHTHALEN-1-YL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "XAGSTSHBOIHNIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16NO2PS/c1-14(10-15-18(19,16-2)17-14)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,10H2,1-2H3,(H,15,19)", "smiles": "COP1(=S)NCC(C)(O1)c2cccc3ccccc23"}, {"compound_id": 3256794, "pref_name": "BETA-FLUOROETHYLACETATE", "inchikey": "PVDYNYCZGYOXAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7FO2/c1-4(6)7-3-2-5/h2-3H2,1H3", "smiles": "CC(=O)OCCF"}, {"compound_id": 3219491, "pref_name": "HERBIMYCIN A", "inchikey": "MCAHMSDENAOJFZ-BVXDHVRPSA-N", "inchi": "InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1", "smiles": "C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=CC=C(C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)OC)OC(=O)N)C)C)OC)OC"}, {"compound_id": 3213903, "pref_name": "PHOSPHOGLYCOCYAMINE", "inchikey": "UUZLOPBEONRDRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)", "smiles": "NC(N[P](O)(O)=O)=NCC(O)=O"}, {"compound_id": 3246973, "pref_name": "DECYLPHENOL", "inchikey": "FDIPWBUDOCPIMH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)17/h10-11,13-14,17H,2-9,12H2,1H3", "smiles": "OC=1C=CC=CC1CCCCCCCCCC"}, {"compound_id": 3220263, "pref_name": "ISOTRIDECYL NONAN-1-OATE", "inchikey": "TWEZFVUFZGJVTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-4-5-6-7-13-16-19-22(23)24-20-17-14-11-9-8-10-12-15-18-21(2)3/h21H,4-20H2,1-3H3", "smiles": "CCCCCCCCC(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3249069, "pref_name": "DORETINEL", "inchikey": "AILNZJCWRAWPSD-FOWTUZBSSA-N", "inchi": "InChI=1S/C24H30O2/c1-16(12-17-6-8-18(15-25)9-7-17)19-10-11-20-21(13-19)24(4,5)22(26)14-23(20,2)3/h6-13,22,25-26H,14-15H2,1-5H3/b16-12+", "smiles": "CC(=C/c1ccc(CO)cc1)c2ccc3c(c2)C(C)(C)C(O)CC3(C)C"}, {"compound_id": 3236960, "pref_name": "2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)ETHANOL", "inchikey": "JYWHQBLLIBQGCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c1-9-11(7-8-14)13-12(15-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3", "smiles": "Cc1oc(nc1CCO)c2ccccc2"}, {"compound_id": 3210054, "pref_name": "DECANE-1,10-DITHIOL", "inchikey": "UOQACRNTVQWTFF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22S2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,1-10H2", "smiles": "SCCCCCCCCCCS"}, {"compound_id": 3207151, "pref_name": "OCTANOIC ACID, VINYL ESTER (MIXED ISOMERS)", "inchikey": "QBDADGJLZNIRFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h4H,2-3,5-9H2,1H3", "smiles": "CCCCCCCC(=O)OC=C"}, {"compound_id": 3224193, "pref_name": "DIOXACARB", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)", "smiles": "CNC(=O)Oc1ccccc1C1OCCO1"}, {"compound_id": 3214543, "pref_name": "(2E)-3,6-DIMETHYLHEPTA-2,5-DIEN-1-YL BENZOATE", "inchikey": "YDVXYTIIPGKIJP-NTCAYCPXSA-N", "inchi": "InChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+", "smiles": "CC(C)=CCC/C(C)=C/COC(=O)c1ccccc1"}, {"compound_id": 3216585, "pref_name": "SULFENTRAZONE", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3", "smiles": "O=S(=O)(Nc2c(Cl)cc(Cl)c(N1/N=C(N(C1=O)C(F)F)C)c2)C"}, {"compound_id": 3433156, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-((3-PHENYLISOXAZOL-5-YL)METHYLAMINO)ACRYLATE", "inchikey": "QMSCJRKKADQTTL-FBMGVBCBSA-N", "inchi": "InChI=1S/C19H21N3O4S/c1-3-24-9-10-25-19(23)16(12-20)18(27-2)21-13-15-11-17(22-26-15)14-7-5-4-6-8-14/h4-8,11,21H,3,9-10,13H2,1-2H3/b18-16+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(c1)c2ccccc2)\\SC)\\C#N"}, {"compound_id": 2320671, "pref_name": "DOXYLAMINE", "inchikey": "HCFDWZZGGLSKEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3", "smiles": "CN(C)CCOC(C)(c1ccccc1)c1ccccn1"}, {"compound_id": 3437346, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])-3-[N-{(3-CHLORO-2-OXO-4-(2-HYDROXY-5-NITRO PHENYL)AZETIDINE-1-YL)AMINO}CARBONYL]QUINOLINE", "inchikey": "ZIXGQQPDZQVLCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Cl2N5O6/c1-9-6-16(24)27-14-4-3-11-19(17(9)14)26-8-13(21(11)32)22(33)28-29-20(18(25)23(29)34)12-7-10(30(35)36)2-5-15(12)31/h2-8,18,20,31H,1H3,(H,26,32)(H,28,33)", "smiles": "Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5cc(ccc5O)[N+](=O)[O-]"}, {"compound_id": 3220005, "pref_name": "HEXADECYL 1,2,3,6-TETRAHYDRO-2,6-DIOXOPYRIMIDINE-4-CARBOXYLATE", "inchikey": "GKFRQFYVSXXTFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-20(25)18-17-19(24)23-21(26)22-18/h17H,2-16H2,1H3,(H2,22,23,24,26)", "smiles": "CCCCCCCCCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3210925, "pref_name": "2-CHLOROPYRIDINE 1-OXIDE", "inchikey": "WYSRTEVFLQJJDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClNO/c6-5-3-1-2-4-7(5)8/h1-4H", "smiles": "[O-][n+]1ccccc1Cl"}, {"compound_id": 3257835, "pref_name": "6:1 FLUOROTELOMER ALCOHOL", "inchikey": "STLNAVFVCIRZLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F13O/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h21H,1H2", "smiles": "C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3223605, "pref_name": "BENZOIC ACID, 2-BENZOYL-1,2-DIMETHYLHYDRAZIDE", "inchikey": "PQEZHJRKUSZEBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2/c1-17(15(19)13-9-5-3-6-10-13)18(2)16(20)14-11-7-4-8-12-14/h3-12H,1-2H3", "smiles": "CN(N(C)C(=O)c1ccccc1)C(=O)c1ccccc1"}, {"compound_id": 3451754, "pref_name": "ETHYL 6-CINNAMAMIDO-7-OXO-3-PHENYL-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE", "inchikey": "HDXGAYBGCZWOMV-BUHFOSPRSA-N", "inchi": "InChI=1S/C24H24N2O4/c1-2-30-24(29)22-18(17-11-7-4-8-12-17)15-19-21(23(28)26(19)22)25-20(27)14-13-16-9-5-3-6-10-16/h3-14,18-19,21-22H,2,15H2,1H3,(H,25,27)/b14-13+", "smiles": "CCOC(=O)C1C(CC2C(NC(=O)\\C=C\\c3ccccc3)C(=O)N12)c4ccccc4"}, {"compound_id": 3199522, "pref_name": "1-METHYLPYRROLIDINE-2-METHYLAMINE", "inchikey": "JUFKJRCMBLLXNH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14N2/c1-8-4-2-3-6(8)5-7/h6H,2-5,7H2,1H3", "smiles": "NCC1N(C)CCC1"}, {"compound_id": 3252130, "pref_name": "TREQUINSIN", "inchikey": "MCMSJVMUSBZUCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3", "smiles": "[H+].[Cl-].COc1cc2CCN3C(=O)N(C)C(C=C3c2cc1OC)=Nc4c(C)cc(C)cc4C"}, {"compound_id": 3228425, "pref_name": "2-METHYLDIHYDROFURAN-3(2H)-ONE", "inchikey": "FCWYQRVIQDNGBI-UHFFFAOYNA-N", "inchi": "InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3/t4-/m0/s1", "smiles": "CC1OCCC1=O"}, {"compound_id": 3192895, "pref_name": "5-ETHYL-2-PROP-1-ENYLPYRIDINE", "inchikey": "XIROPQMVYMULAL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N/c1-3-5-10-7-6-9(4-2)8-11-10/h3,5-8H,4H2,1-2H3", "smiles": "N=1C=C(C=CC1C=CC)CC"}, {"compound_id": 3216047, "pref_name": "2,3-NAPHTHALENEDIAMINE", "inchikey": "XTBLDMQMUSHDEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6H,11-12H2", "smiles": "Nc1c(N)cc2ccccc2c1"}, {"compound_id": 3430110, "pref_name": "N-(4-(4-HEXYL-2-HYDROXYPHENOXY)PHENYL)ACETAMIDE", "inchikey": "MQSIKLFXBKTOER-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3/c1-3-4-5-6-7-16-8-13-20(19(23)14-16)24-18-11-9-17(10-12-18)21-15(2)22/h8-14,23H,3-7H2,1-2H3,(H,21,22)", "smiles": "CCCCCCc1ccc(Oc2ccc(NC(=O)C)cc2)c(O)c1"}, {"compound_id": 3233187, "pref_name": "2-PENTANETHIOL, 2,4,4-TRIMETHYL-", "inchikey": "QZLAEIZEPJAELS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18S/c1-7(2,3)6-8(4,5)9/h9H,6H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)S"}, {"compound_id": 3437094, "pref_name": "2-(2,3-DIOXO-2,3-DIHYDRO-1H-INDOL-1-YL)-N-(2-NITROPHENYL)ACETAMIDE", "inchikey": "QMBWRCDHCSOYAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3O5/c20-14(17-11-6-2-4-8-13(11)19(23)24)9-18-12-7-3-1-5-10(12)15(21)16(18)22/h1-8H,9H2,(H,17,20)", "smiles": "[O-][N+](=O)c1ccccc1NC(=O)CN2C(=O)C(=O)c3ccccc23"}, {"compound_id": 3246992, "pref_name": "(S)-AMINO(PHENYL)ACETONITRILE", "inchikey": "JTIHSSVKTWPPHI-MRVPVSSYSA-N", "inchi": "InChI=1/C8H8N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,10H2", "smiles": "N#CC(N)C=1C=CC=CC1"}, {"compound_id": 2129136, "pref_name": "FLUCICLOVINE F18", "inchikey": "NTEDWGYJNHZKQW-DGMDOPGDSA-N", "inchi": "InChI=1S/C5H8FNO2/c6-3-1-5(7,2-3)4(8)9/h3H,1-2,7H2,(H,8,9)/t3-,5-/i6-1", "smiles": "N[C@]1(C(=O)O)C[C@@H]([18F])C1"}, {"compound_id": 3243972, "pref_name": "2-BUTANONE, 1-BROMO-", "inchikey": "CCXQVBSQUQCEEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3", "smiles": "CCC(=O)CBr"}, {"compound_id": 3441000, "pref_name": "(5Z)-3(4-BROMOBENZYL)-5-(4-CHLOROBENZYLIDENE)-5H-FURAN-2-ONE", "inchikey": "LSJSLFXWNDYUDK-LICLKQGHSA-N", "inchi": "InChI=1S/C18H12BrClO2/c19-15-5-1-12(2-6-15)9-14-11-17(22-18(14)21)10-13-3-7-16(20)8-4-13/h1-8,10-11H,9H2/b17-10+", "smiles": "Clc1ccc(\\C=C/2\\OC(=O)C(=C2)Cc3ccc(Br)cc3)cc1"}, {"compound_id": 3449254, "pref_name": "N-BENZYL-N-(4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-YL)FORMAMIDE", "inchikey": "MWVWISORNPKVBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11F3N4O/c1-9-17-11(13(14,15)16)19-12(18-9)20(8-21)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3", "smiles": "Cc1nc(nc(n1)C(F)(F)F)N(Cc2ccccc2)C=O"}, {"compound_id": 3220020, "pref_name": "2-(2-HYDROXYPROPOXY)-1-METHYLETHYL OLEATE", "inchikey": "VFLBRNWWDSNYFZ-QXMHVHEDSA-N", "inchi": "InChI=1/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)28-23(3)21-27-20-22(2)25/h11-12,22-23,25H,4-10,13-21H2,1-3H3", "smiles": "O=C(OC(C)COCC(O)C)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3255257, "pref_name": "PENTYL 2,5-BIS[(4-[[6-(ACRYLOYLOXY)HEXYL]OXY]BENZOYL)OXY]BENZOATE", "inchikey": "SHICTRDFWAFZJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H52O12/c1-4-7-12-31-54-44(49)38-32-37(55-42(47)33-17-21-35(22-18-33)50-27-13-8-10-15-29-52-40(45)5-2)25-26-39(38)56-43(48)34-19-23-36(24-20-34)51-28-14-9-11-16-30-53-41(46)6-3/h5-6,17-26,32H,2-4,7-16,27-31H2,1H3", "smiles": "CCCCCOC(=O)c1cc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1"}, {"compound_id": 3228124, "pref_name": "ORBENCARB", "inchikey": "LLLFASISUZUJEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3", "smiles": "CCN(CC)C(=O)SCc1ccccc1Cl"}, {"compound_id": 3247087, "pref_name": "NSC 288669", "inchikey": "VZPPEUOYDWPUKO-MQWDNKACSA-N", "inchi": "InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,23,25)(H,27,28)/t15-,16?,17+,20-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccccc3)Oc4ccccc4)C(=O)O)C"}, {"compound_id": 3235346, "pref_name": "PHENOLPHTHALEIN SODIUM", "inchikey": "HAWFSFZXNWBZRU-UHFFFAOYSA-L", "inchi": "InChI=1/C20H14O4.2Na/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24;;/h1-12,21H,(H,23,24);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=CC(C=C1)=C(C2=CC=C([O-])C=C2)C=3C=CC=CC3C(=O)[O-]"}, {"compound_id": 3245578, "pref_name": "PSEUDOCARENE", "inchikey": "LCWMKIHBLJLORW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h8-9H,1,4-6H2,2-3H3", "smiles": "CC1(C)C2CCC(=C)CC12"}, {"compound_id": 3445310, "pref_name": "4-[5-(1,4-BENZOQUINONYL)-3-P-TOLYL-PYRAZOL-1-YL]BENZENESULFONAMIDE", "inchikey": "URKDNKMYDJCCMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N3O4S/c1-14-2-4-15(5-3-14)20-13-21(19-12-17(26)8-11-22(19)27)25(24-20)16-6-9-18(10-7-16)30(23,28)29/h2-13H,1H3,(H2,23,28,29)", "smiles": "Cc1ccc(cc1)c2cc(C3=CC(=O)C=CC3=O)n(n2)c4ccc(cc4)S(=O)(=O)N"}, {"compound_id": 2125431, "pref_name": "TESTOSTERONE ENANTHATE", "inchikey": "VOCBWIIFXDYGNZ-IXKNJLPQSA-N", "inchi": "InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1", "smiles": "CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3240671, "pref_name": "1-(4-METHOXYPHENYL)CYCLOHEXANE-1-CARBOXYLIC ACID", "inchikey": "JKJAJSWMKTWWJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O3/c1-17-12-7-5-11(6-8-12)14(13(15)16)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)", "smiles": "COc1ccc(cc1)C1(CCCCC1)C(=O)O"}, {"compound_id": 3235736, "pref_name": "3-OXA-2-OXOBORNANE-4-CARBONYL CHLORIDE", "inchikey": "PAXWODJTHKJQDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13ClO3/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3", "smiles": "O=C(Cl)C12OC(=O)C(C)(CC1)C2(C)C"}, {"compound_id": 3437167, "pref_name": "(2R,3R,4S,5R)-2-(6-(1-HYDROXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "XGFLQKVHXCRXGC-DBGWDLSPSA-N", "inchi": "InChI=1S/C20H23N5O5/c26-8-13-15(27)16(28)19(30-13)25-10-23-14-17(21-9-22-18(14)25)24-20(29)7-3-5-11-4-1-2-6-12(11)20/h1-2,4,6,9-10,13,15-16,19,26-29H,3,5,7-8H2,(H,21,22,24)/t13-,15-,16-,19-,20?/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4(O)CCCc5ccccc45)ncnc23"}, {"compound_id": 3200076, "pref_name": "PROPANENITRILE, 3-[[4-[(4-NITROPHENYL)AZO]PHENYL][2-(1-OXOPROPOXY)ETHYL]AMINO]-", "inchikey": "FNYGFJSSCAOWLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N5O4/c1-2-20(26)29-15-14-24(13-3-12-21)18-8-4-16(5-9-18)22-23-17-6-10-19(11-7-17)25(27)28/h4-11H,2-3,13-15H2,1H3/b23-22-", "smiles": "CCC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3215470, "pref_name": "INDOLE-4-CARBOXALDEHYDE", "inchikey": "JFDDFGLNZWNJTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H", "smiles": "C1=CC(=C2C=CNC2=C1)C=O"}, {"compound_id": 3445689, "pref_name": "2-{2-[4-(4-BROMOPHENOXY)BENZYLIDENE]HYDRAZINYL}-1,3-BENZOTHIAZOLE", "inchikey": "KASBYIOWUFIGOD-LPYMAVHISA-N", "inchi": "InChI=1S/C20H14BrN3OS/c21-15-7-11-17(12-8-15)25-16-9-5-14(6-10-16)13-22-24-20-23-18-3-1-2-4-19(18)26-20/h1-13H,(H,23,24)/b22-13+", "smiles": "Brc1ccc(Oc2ccc(\\C=N\\Nc3nc4ccccc4s3)cc2)cc1"}, {"compound_id": 3256160, "pref_name": "HC YELLOW 8", "inchikey": "DNCKSSGISBCYQW-WQRHYEAKSA-N", "inchi": "InChI=1S/C15H13ClN2O4/c1-8(19)17-12-6-14(21)15(22-2)7-13(12)18-11-4-3-9(20)5-10(11)16/h3-7,21H,1-2H3,(H,17,19)", "smiles": "COc1cc(N=C2C=CC(=O)C=C2Cl)c(NC(C)=O)cc1O"}, {"compound_id": 3247946, "pref_name": "16-(BUTAN-2-YL)-13-ETHYL-2,4-DIMETHYL-8-(2-METHYLPROPYL)-11-PROPYLICOSAN-1-OL", "inchikey": "FFPLJRYXALYEDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72O/c1-10-14-19-35(31(9)12-3)23-22-32(13-4)26-33(16-11-2)20-21-34(24-28(5)6)18-15-17-29(7)25-30(8)27-36/h28-36H,10-27H2,1-9H3", "smiles": "CCCCC(CCC(CC)CC(CCC)CCC(CCCC(C)CC(C)CO)CC(C)C)C(C)CC"}, {"compound_id": 3216710, "pref_name": "SODIUM 2,3-BIS[(2-ETHYLHEXYL)OXY]PROPYL SULPHATE", "inchikey": "SCDAIXAIPIPQAM-UHFFFAOYSA-M", "inchi": "InChI=1/C19H40O6S.Na/c1-5-9-11-17(7-3)13-23-15-19(16-25-26(20,21)22)24-14-18(8-4)12-10-6-2;/h17-19H,5-16H2,1-4H3,(H,20,21,22);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OCC(OCC(CC)CCCC)COCC(CC)CCCC"}, {"compound_id": 3242582, "pref_name": "N-AMYLUREA", "inchikey": "MONRWRVYLOHUFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O/c1-2-3-4-5-8-6(7)9/h2-5H2,1H3,(H3,7,8,9)", "smiles": "CCCCCNC(=O)N"}, {"compound_id": 2126143, "pref_name": "CARBOPROST", "inchikey": "DLJKPYFALUEJCK-IIELGFQLSA-N", "inchi": 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"inchikey": "CXJSOEPQXUCJSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3", "smiles": "CCOP(=S)(OCC)Oc1ccc(=O)n(n1)-c1ccccc1"}, {"compound_id": 3248411, "pref_name": "APICYCLINE", "inchikey": "FDQOWGFGJJKXRB-SEOQTPSTSA-N", "inchi": "InChI=1S/C30H38N4O11/c1-29(44)14-5-4-6-17(36)18(14)22(37)19-15(29)13-16-21(32(2)3)23(38)20(25(40)30(16,45)24(19)39)27(41)31-26(28(42)43)34-9-7-33(8-10-34)11-12-35/h4-6,15-16,19-21,26,35-36,44-45H,7-13H2,1-3H3,(H,31,41)(H,42,43)/t15-,16-,19?,20?,21-,26?,29+,30-/m0/s1", "smiles": "CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(=C(/O)NC(N5CCN(CCO)CC5)C(O)=O)C1=O"}, {"compound_id": 3438545, "pref_name": "(E)-1-(3-BROMO-2-HYDROXYL-4,6-DIMETHOXYPHENYL)-3-(1HPYRROL-3-YL)PROP-2-EN-1-ONE", "inchikey": "FENYPVLUEAUFMZ-ONEGZZNKSA-N", "inchi": "InChI=1S/C15H14BrNO4/c1-20-11-7-12(21-2)14(16)15(19)13(11)10(18)4-3-9-5-6-17-8-9/h3-8,17,19H,1-2H3/b4-3+", "smiles": "COc1cc(OC)c(C(=O)\\C=C\\c2cc[nH]c2)c(O)c1Br"}, {"compound_id": 3213120, "pref_name": "ISOTRIDECAN-1-AL", "inchikey": "OUFCBJZGDJFSIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h12-13H,3-11H2,1-2H3", "smiles": "CC(C)CCCCCCCCCC=O"}, {"compound_id": 3250647, "pref_name": "DIETHYL 2-[(3-CYCLOHEXYL-3-OXOPROPYL)AMINO]NONANEDIOATE", "inchikey": "CXZWPQUTSPAXLM-UHFFFAOYSA-N", "inchi": "InChI=1/C22H39NO5/c1-3-27-21(25)15-11-6-5-10-14-19(22(26)28-4-2)23-17-16-20(24)18-12-8-7-9-13-18/h18-19,23H,3-17H2,1-2H3", "smiles": "O=C(OCC)CCCCCCC(NCCC(=O)C1CCCCC1)C(=O)OCC"}, {"compound_id": 3123005, "pref_name": "BIIB-091", "inchikey": "JSAQBOQCZJHWMA-XMMPIXPASA-N", "inchi": "InChI=1S/C28H34N10O2/c1-28(2,3)38-15-25(34-35-38)26(39)32-24-8-10-37(21-16-40-17-21)13-19-11-18(5-6-22(19)24)23-7-9-29-27(33-23)31-20-12-30-36(4)14-20/h5-7,9,11-12,14-15,21,24H,8,10,13,16-17H2,1-4H3,(H,32,39)(H,29,31,33)/t24-/m1/s1", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1"}, {"compound_id": 3435253, "pref_name": "[[(5AS,8AS,9R)-8-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-5A,6,8A,9-TETRAHYDROISOBENZOFURO[6,5-F][1,3]BENZODIOXOL-5-YLIDENE]AMINO]4-ETHYLBENZENESULFONATE", "inchikey": "OTPLNANWZAYOII-MBLHXZMJSA-N", "inchi": "InChI=1S/C28H24BrNO10S/c1-34-22-8-14(9-23(35-2)27(22)36-3)24-17-10-20-21(39-13-38-20)11-18(17)26(19-12-37-28(31)25(19)24)30-40-41(32,33)16-6-4-15(29)5-7-16/h4-11,19,24-25H,12-13H2,1-3H3/b30-26-/t19-,24+,25+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)\\C(=N/OS(=O)(=O)c4ccc(Br)cc4)\\c5cc6OCOc6cc25"}, {"compound_id": 3253698, "pref_name": "L-TROFOSFAMIDE", "inchikey": "UMKFEPPTGMDVMI-QGZVFWFLSA-N", "inchi": "InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2/t17-/m1/s1", "smiles": "C1CN(CCCl)[P@](=O)(N(CCCl)CCCl)OC1"}, {"compound_id": 3456046, "pref_name": "1-METHYLTHIOETHYL-2-NITROMETHYLENE-IMIDAZOLIDINE", "inchikey": "HDJOYJXQZDPGHZ-FNORWQNLSA-N", "inchi": "InChI=1S/C7H13N3O2S/c1-6(13-2)9-4-3-8-7(9)5-10(11)12/h5-6,8H,3-4H2,1-2H3/b7-5+", "smiles": "CSC(C)N1CCN/C/1=C\\[N+](=O)[O-]"}, {"compound_id": 3202334, "pref_name": "SODIUM N-(2-HYDROXYETHYL)-N-OCTADECYLGLYCINATE", "inchikey": "DEJFKZOYBGANEG-UHFFFAOYSA-M", "inchi": "InChI=1/C22H45NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-20-24)21-22(25)26;/h24H,2-21H2,1H3,(H,25,26);/q;+1/p-1", "smiles": "[Na+].O=C([O-])CN(CCO)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3224707, "pref_name": "3,7-DIAZABICYCLO(3.3.1)NONANE, 3,7-DIBUTYL-9,9-DIMETHYL-", "inchikey": "MUQFLLKQSNNHIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34N2/c1-5-7-9-18-11-15-13-19(10-8-6-2)14-16(12-18)17(15,3)4/h15-16H,5-14H2,1-4H3/t15-,16+", "smiles": "CCCCN1CC2CN(CCCC)CC(C1)C2(C)C"}, {"compound_id": 3253682, "pref_name": "BENZOIC ACID, 2-HYDROXY-3,5-DIIODO-", "inchikey": "DHZVWQPHNWDCFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)", "smiles": "OC(=O)c1cc(I)cc(I)c1O"}, {"compound_id": 3257302, "pref_name": "2,4,6,8-TETRANITRO-2,4,6,8-TETRAAZANONANE-1,9-DIYL DINITRATE", "inchikey": "JIFNBGMOBAYSNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N10O14/c16-10(17)6(2-8(12(20)21)4-28-14(24)25)1-7(11(18)19)3-9(13(22)23)5-29-15(26)27/h1-5H2", "smiles": "[O-][N+](=O)OCN(CN(CN(CN(CO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3455643, "pref_name": "2-(3,5-DICHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "CREAIABBIBLLHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H7Cl3F5N3O2S/c21-10-5-9(31-19(32)30-18(34-31)15-13(24)2-1-3-14(15)25)6-11(22)16(10)33-17-12(23)4-8(7-29-17)20(26,27)28/h1-7H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3cc(Cl)c(Oc4ncc(cc4Cl)C(F)(F)F)c(Cl)c3"}, {"compound_id": 3236918, "pref_name": "ETHYLENEBIS(TRICHLOROSILANE)", "inchikey": "WDVUXWDZTPZIIE-UHFFFAOYSA-N", "inchi": "InChI=1/C2H4Cl6Si2/c3-9(4,5)1-2-10(6,7)8/h1-2H2", "smiles": "Cl[Si](Cl)(Cl)CC[Si](Cl)(Cl)Cl"}, {"compound_id": 3429583, "pref_name": "4',4-DICHLOROCHALCONE", "inchikey": "YMEMCRBNZSLQCQ-XCVCLJGOSA-N", "inchi": "InChI=1S/C15H10Cl2O/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10H/b10-3+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc(Cl)cc2)cc1"}, {"compound_id": 3431616, "pref_name": "3-BENZYL-2-MERCAPTO-6-NITROQUINAZOLIN-4(3H)-ONE", "inchikey": "CAFCJNRLHXPRGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3O3S/c19-14-12-8-11(18(20)21)6-7-13(12)16-15(22)17(14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,22)", "smiles": "[O-][N+](=O)c1ccc2N=C(S)N(Cc3ccccc3)C(=O)c2c1"}, {"compound_id": 3248420, "pref_name": "BUTYLTRICHLOROSILANE", "inchikey": "FQEKAFQSVPLXON-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9Cl3Si/c1-2-3-4-8(5,6)7/h2-4H2,1H3", "smiles": "Cl[Si](Cl)(Cl)CCCC"}, {"compound_id": 2133279, "pref_name": "AZD1981", "inchikey": "JWYIGNODXSRKGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)", "smiles": "CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O"}, {"compound_id": 3428346, "pref_name": "TERT-BUTYL 4'-((1-(2-BROMO-5-PENTANAMIDOPHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "IJGCUOYSJNXEAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H35BrFN5O6S/c1-6-7-12-29(40)35-23-15-16-25(33)27(18-23)39-31(42)38(20(2)36-39)19-22-14-13-21(17-26(22)34)24-10-8-9-11-28(24)46(43,44)37-30(41)45-32(3,4)5/h8-11,13-18H,6-7,12,19H2,1-5H3,(H,35,40)(H,37,41)", "smiles": "CCCCC(=O)Nc1ccc(Br)c(c1)N2N=C(C)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O"}, {"compound_id": 3450940, "pref_name": "1-(2,6-DICHLOROPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "KWCHXBDWKVQNSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19Cl2NO3/c1-2-14(12-23-17-15(19)9-6-10-16(17)20)24-18(22)21-11-13-7-4-3-5-8-13/h3-10,14H,2,11-12H2,1H3,(H,21,22)", "smiles": "CCC(COc1c(Cl)cccc1Cl)OC(=O)NCc2ccccc2"}, {"compound_id": 3253668, "pref_name": "AVOPARCIN", "inchikey": "OTKPPUXRIADSGD-PPRNARJGSA-N", "smiles": "C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2c3ccc(c(c3)Cl)Oc4cc5cc(c4O[C@H]6C([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O)N)Oc8ccc(cc8)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]9c1ccc(c(c1)-c1c(cc(cc1O)O)[C@H](NC(=O)[C@H]2NC9=O)C(=O)O)O)c1ccc(cc1)O)NC(=O)[C@@H](c1ccc(cc1)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)NC)O)N)O"}, {"compound_id": 3203440, "pref_name": "BUTYL N-ACETYLGLYCINATE", "inchikey": "IJJLPLVWJYWZKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO3/c1-3-4-5-12-8(11)6-9-7(2)10/h3-6H2,1-2H3,(H,9,10)", "smiles": "CCCCOC(=O)CNC(=O)C"}, {"compound_id": 3451171, "pref_name": "2-(2-(4-METHOXYBENZYLIDENE)HYDRAZINYL)-N-(4-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)PHENYL)ACETAMIDE", "inchikey": "CLBUUWOZTWBOGG-CVKSISIWSA-N", "inchi": "InChI=1S/C25H23N5O3/c1-17-28-23-6-4-3-5-22(23)25(32)30(17)20-11-9-19(10-12-20)29-24(31)16-27-26-15-18-7-13-21(33-2)14-8-18/h3-15,27H,16H2,1-2H3,(H,29,31)/b26-15+", "smiles": "COc1ccc(\\C=N\\NCC(=O)Nc2ccc(cc2)N3C(=Nc4ccccc4C3=O)C)cc1"}, {"compound_id": 3448741, "pref_name": "(E/Z)-(4-FLUOROPHENYL)(3-((4-(TRIFLUOROMETHYL)PHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "XJISKRBBTTZWDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17F4NO2/c1-28-27-21(16-5-9-19(23)10-6-16)17-4-2-3-15(13-17)14-29-20-11-7-18(8-12-20)22(24,25)26/h2-13H,14H2,1H3", "smiles": "CO\\N=C(/c1ccc(F)cc1)\\c2cccc(COc3ccc(cc3)C(F)(F)F)c2"}, {"compound_id": 3201881, "pref_name": "1-BROMO-2-PROPANOL", "inchikey": "WEGOLYBUWCMMMY-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m1/s1", "smiles": "CC(O)CBr"}, {"compound_id": 3241915, "pref_name": "2,5-DIETHOXYTETRAHYDROFURAN", "inchikey": "ZLKHNURELCONBB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O3/c1-3-9-7-5-6-8(11-7)10-4-2/h7-8H,3-6H2,1-2H3", "smiles": "O(CC)C1OC(OCC)CC1"}, {"compound_id": 3442681, "pref_name": "5,6-DIMETHOXY-2-{1-[4-NITROANILINO(THIOXO)METHYL]-4-PIPERIDYL-METHYL}-1-INDANONE", "inchikey": "LPOQCSUDLGWENR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O5S/c1-31-21-13-16-12-17(23(28)20(16)14-22(21)32-2)11-15-7-9-26(10-8-15)24(33)25-18-3-5-19(6-4-18)27(29)30/h3-6,13-15,17H,7-12H2,1-2H3,(H,25,33)", "smiles": "COc1cc2CC(CC3CCN(CC3)C(=S)Nc4ccc(cc4)[N+](=O)[O-])C(=O)c2cc1OC"}, {"compound_id": 3243613, "pref_name": "POTASSIUM 3-HYDROXY-4-METHOXYBENZENESULPHONATE", "inchikey": "QEAJOOURKCKFSV-UHFFFAOYSA-M", "inchi": "InChI=1/C7H8O5S.K/c1-12-7-3-2-5(4-6(7)8)13(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1", "smiles": "[K+].COc1ccc(cc1O)S(=O)(=O)[O-]"}, {"compound_id": 3194551, "pref_name": "4,7-METHANO-1H-INDENE, 5-(DIETHOXYMETHYL)-3A,4,5,6,7,7A-HEXAHYDRO-", "inchikey": "NFJHOPJJPMLCRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-3-16-15(17-4-2)14-9-10-8-13(14)12-7-5-6-11(10)12/h5,7,10-15H,3-4,6,8-9H2,1-2H3", "smiles": "CCOC(OCC)C1CC2CC1C3C=CCC23"}, {"compound_id": 3438035, "pref_name": "4-(3,5-DICHLOROPHENYL)-2-(3-METHYLBENZYLTHIO)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "CDWWEPJAGZGQSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl2N3OS/c1-11-3-2-4-12(5-11)10-26-19-23-17(16(9-22)18(25)24-19)13-6-14(20)8-15(21)7-13/h2-8H,10H2,1H3,(H,23,24,25)", "smiles": "Cc1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3cc(Cl)cc(Cl)c3)c1"}, {"compound_id": 3441062, "pref_name": "METHYL 3-METHOXYBENZOATE", "inchikey": "DUKYPQBGYRJVAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-8-5-3-4-7(6-8)9(10)12-2/h3-6H,1-2H3", "smiles": "COC(=O)c1cccc(OC)c1"}, {"compound_id": 3249662, "pref_name": "TCMA", "inchikey": "HFPMXDMZJUJZBX-AWEZNQCLSA-N", "inchi": "InChI=1S/C20H23NO5/c1-23-16-8-6-12-13(10-15(16)22)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12/h6,8-10,14H,5,7,21H2,1-4H3/t14-/m0/s1", "smiles": "COC1=CC=C2C(=CC1=O)[C@@H](N)CCc3cc(OC)c(OC)c(OC)c23.O[C@H]([C@@H](O)C(O)=O)C(O)=O"}, {"compound_id": 3195990, "pref_name": "BIMAKALIM", "inchikey": "JTVSKASWNROQQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O2/c1-17(2)10-14(19-8-4-3-5-16(19)20)13-9-12(11-18)6-7-15(13)21-17/h3-10H,1-2H3", "smiles": "CC1(C)Oc2ccc(cc2C(=C1)N3C=CC=CC3=O)C#N"}, {"compound_id": 3452123, "pref_name": "4-{4-[1-ACETYL-5-(4-METHOXY-PHENYL)-4,5-DIHYDRO-1HPYRAZOL-3-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "RGKMKFDAJGURAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N3O4/c1-17(31)30-25(19-9-13-21(33-2)14-10-19)15-23(29-30)18-7-11-20(12-8-18)28-24-16-27(32)34-26-6-4-3-5-22(24)26/h3-14,16,25,28H,15H2,1-2H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)C)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3435356, "pref_name": "N-(6-HYDROXYHEXYL)-2,3,6,7-TETRAMETHOXYPHENANTHRENE-9-CARBOXAMIDE", "inchikey": "YPKOJDZXFQJLLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31NO6/c1-29-21-12-16-11-20(25(28)26-9-7-5-6-8-10-27)19-15-24(32-4)23(31-3)14-18(19)17(16)13-22(21)30-2/h11-15,27H,5-10H2,1-4H3,(H,26,28)", "smiles": "COc1cc2cc(C(=O)NCCCCCCO)c3cc(OC)c(OC)cc3c2cc1OC"}, {"compound_id": 3254347, "pref_name": "(-)-2,3-DIHYDRO-5,7-DIHYDROXY-2-METHYL-4-QUINOLONE", "inchikey": "BNEPFPNDLPNULY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11NO3/c1-5-2-8(13)10-7(11-5)3-6(12)4-9(10)14/h3-5,11-12,14H,2H2,1H3", "smiles": "O=C1C=2C(O)=CC(O)=CC2NC(C)C1"}, {"compound_id": 3220236, "pref_name": "ISOPENTYL 4-AMINOBENZOATE", "inchikey": "DVPONJRILZFUGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10/h3-6,9H,7-8,13H2,1-2H3", "smiles": "CC(C)CCOC(=O)c1ccc(N)cc1"}, {"compound_id": 2123619, "pref_name": "DESERPIDINE", "inchikey": "CVBMAZKKCSYWQR-WCGOZPBSSA-N", "inchi": "InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1", "smiles": "COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC"}, {"compound_id": 3453994, "pref_name": "4-ISOPROPOXYBENZIMIDAMIDE HYDROCHLORIDE", "inchikey": "MNTBPUJZYKDEEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O.ClH/c1-7(2)13-9-5-3-8(4-6-9)10(11)12;/h3-7H,1-2H3,(H3,11,12);1H", "smiles": "Cl.CC(C)Oc1ccc(cc1)C(=N)N"}, {"compound_id": 3442295, "pref_name": "METHYL 3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-1H-PYRROLE-2-CARBOXYLATE", "inchikey": "KVEVURFUAFTZBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8BrClN2O2/c1-19-13(18)12-10(14)9(6-16)11(17-12)7-2-4-8(15)5-3-7/h2-5,17H,1H3", "smiles": "COC(=O)c1[nH]c(c2ccc(Cl)cc2)c(C#N)c1Br"}, {"compound_id": 3194898, "pref_name": "ISOALLOXAZINE", "inchikey": "HAUGRYOERYOXHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)", "smiles": "O=c1[nH]c(=O)c2c([nH]1)nc1ccccc1n2"}, {"compound_id": 3262182, "pref_name": "2-CHLORO-N-ETHYLPROPIONAMIDE", "inchikey": "RESXWKTXWDVKIF-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10ClNO/c1-3-7-5(8)4(2)6/h4H,3H2,1-2H3,(H,7,8)", "smiles": "O=C(NCC)C(Cl)C"}, {"compound_id": 3244691, "pref_name": "A-(4-CHLOROPHENYL)-1H-IMIDAZOLE-1-ETHANOL", "inchikey": "HMMMTSXSWRPUOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11ClN2O/c12-10-3-1-9(2-4-10)11(15)7-14-6-5-13-8-14/h1-6,8,11,15H,7H2", "smiles": "ClC1=CC=C(C=C1)C(O)CN2C=NC=C2"}, {"compound_id": 3200764, "pref_name": "FORMALDEHYDE, OXIME", "inchikey": "SQDFHQJTAWCFIB-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3NO/c1-2-3/h3H,1H2", "smiles": "ON=C"}, {"compound_id": 3431519, "pref_name": "5-HYDROXY-2-PHENYL-7-(2-(PYRROLIDIN-1-YL)ETHOXY)-4H-CHROMEN-4-ONE ", "inchikey": "HBTPJYFGRWBFNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO4/c23-17-12-16(25-11-10-22-8-4-5-9-22)13-20-21(17)18(24)14-19(26-20)15-6-2-1-3-7-15/h1-3,6-7,12-14,23H,4-5,8-11H2", "smiles": "Oc1cc(OCCN2CCCC2)cc3OC(=CC(=O)c13)c4ccccc4"}, {"compound_id": 3198599, "pref_name": "OXARBAZOLE", "inchikey": "ZNHCPKKNDKCPDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19NO4/c1-26-15-8-10-19-17(12-15)16-11-14(21(24)25)7-9-18(16)22(19)20(23)13-5-3-2-4-6-13/h2-6,8,10,12,14H,7,9,11H2,1H3,(H,24,25)", "smiles": "COc1ccc2n(C(=O)c3ccccc3)c4CCC(Cc4c2c1)C(O)=O"}, {"compound_id": 3197846, "pref_name": "3-BUTYL-5-(3-ETHYLTHIAZOLIDIN-2-YLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "WCVARNXWMKUGKY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N2OS3/c1-3-5-6-14-10(15)9(18-12(14)16)11-13(4-2)7-8-17-11/h3-8H2,1-2H3", "smiles": "O=C1C(SC(=S)N1CCCC)=C2SCCN2CC"}, {"compound_id": 3232981, "pref_name": "MONOPERFLUOROOCTYL ITACONATE", "inchikey": "OHNVFWYDJQNNQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5F17O4/c1-3(5(32)33)2-4(31)34-13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h1-2H2,(H,32,33)", "smiles": "OC(=O)C(=C)CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2125586, "pref_name": "VECURONIUM BROMIDE", "inchikey": "VEPSYABRBFXYIB-PWXDFCLTSA-M", "inchi": "InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1", "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1.[Br-]"}, {"compound_id": 3247425, "pref_name": "2-ETHYL-N-[3-(1H-IMIDAZOL-1-YL)PROPYL]HEXANAMIDE", "inchikey": "NPSRAWALWBFKEK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H25N3O/c1-3-5-7-13(4-2)14(18)16-8-6-10-17-11-9-15-12-17/h9,11-13H,3-8,10H2,1-2H3,(H,16,18)", "smiles": "O=C(NCCCN1C=NC=C1)C(CC)CCCC"}, {"compound_id": 3234122, "pref_name": "N-BUTYL-4-[(2,5-DIMETHOXYPHENYL)AZO]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "BYXVUFFSLNCCLH-UHFFFAOYSA-N", "inchi": "InChI=1/C23H25N3O4/c1-4-5-12-24-23(28)18-13-15-8-6-7-9-17(15)21(22(18)27)26-25-19-14-16(29-2)10-11-20(19)30-3/h6-11,13-14,27H,4-5,12H2,1-3H3,(H,24,28)", "smiles": "O=C(NCCCC)C1=CC=2C=CC=CC2C(N=NC3=CC(OC)=CC=C3OC)=C1O"}, {"compound_id": 3439677, "pref_name": "(Z)-5-((3-(4-HYDROXYPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "YCKUHEUPKKDIIH-YBEGLDIGSA-N", "inchi": "InChI=1S/C19H13N3O3S/c23-15-8-6-12(7-9-15)17-13(10-16-18(24)20-19(25)26-16)11-22(21-17)14-4-2-1-3-5-14/h1-11,23H,(H,20,24,25)/b16-10-", "smiles": "Oc1ccc(cc1)c2nn(cc2\\C=C\\3/SC(=O)NC3=O)c4ccccc4"}, {"compound_id": 3450796, "pref_name": "4-CHLORO-1-(2-CHLORO-4-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-3,5-DIMETHYL-1H-PYRAZOLE", "inchikey": "DAEITKPIJAKLQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2FN2O/c1-4-5-20-13-7-12(10(15)6-11(13)17)19-9(3)14(16)8(2)18-19/h1,6-7H,5H2,2-3H3", "smiles": "Cc1nn(c(C)c1Cl)c2cc(OCC#C)c(F)cc2Cl"}, {"compound_id": 3442240, "pref_name": "N-(2-FLUOROPHENYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "JYOAZFSSNZPKTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F4N3/c1-11-9-14(12-5-4-6-13(10-12)18(20,21)22)17(25-24-11)23-16-8-3-2-7-15(16)19/h2-10H,1H3,(H,23,25)", "smiles": "Cc1cc(c(Nc2ccccc2F)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3452929, "pref_name": "5-(4-NITROPHENYL)-N-PHENYL-2-(4-METHOXYBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "XUCBODFJAVRORY-KQWNVCNZSA-N", "inchi": "InChI=1S/C28H22N4O5S/c1-17-24(26(33)30-20-6-4-3-5-7-20)25(19-10-12-21(13-11-19)32(35)36)31-27(34)23(38-28(31)29-17)16-18-8-14-22(37-2)15-9-18/h3-16,25H,1-2H3,(H,30,33)/b23-16-", "smiles": "COc1ccc(\\C=C\\2/SC3=NC(=C(C(N3C2=O)c4ccc(cc4)[N+](=O)[O-])C(=O)Nc5ccccc5)C)cc1"}, {"compound_id": 2128606, "pref_name": "URSOLIC ACID", "inchikey": "WCGUUGGRBIKTOS-GPOJBZKASA-N", "inchi": "InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1", "smiles": "C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12"}, {"compound_id": 3216090, "pref_name": "2-THIOPHENAMINE, 3,5-DINITRO-", "inchikey": "DZRZHFOFVWAKGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3N3O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H,5H2", "smiles": "Nc1c(cc(s1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3208280, "pref_name": "11-FORMYLUNDECANOIC ACID", "inchikey": "KGEACANGAYABKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h11H,1-10H2,(H,14,15)", "smiles": "OC(=O)CCCCCCCCCCC=O"}, {"compound_id": 3257152, "pref_name": "MYRTENYL-2-METHYLBUTYRATE", "inchikey": "NMVOOLZURJHGKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-5-10(2)14(16)17-9-11-6-7-12-8-13(11)15(12,3)4/h6,10,12-13H,5,7-9H2,1-4H3", "smiles": "CC2(C)C1CC=C(COC(=O)C(C)CC)C2C1"}, {"compound_id": 3237684, "pref_name": "1,3,5-TRINITROBENZENE", "inchikey": "UATJOMSPNYCXIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H", "smiles": "[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3204551, "pref_name": "1,1-DICHLORO-1,2,2,2-TETRAFLUOROETHANE", "inchikey": "BAMUEXIPKSRTBS-UHFFFAOYSA-N", "inchi": "InChI=1/C2Cl2F4/c3-1(4,5)2(6,7)8", "smiles": "FC(F)(F)C(F)(Cl)Cl"}, {"compound_id": 3226119, "pref_name": "1,2-PROPANEDIOL, 3-CHLORO-, (2S)-", "inchikey": "SSZWWUDQMAHNAQ-GSVOUGTGSA-N", "inchi": "InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/s1", "smiles": "OC[C@H](O)CCl"}, {"compound_id": 3454487, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((4-OXO-1,2,3,4-TETRAHYDROCYCLOPENTA[C]CHROMEN-7-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "MWVMPUJVHWNQJX-KGENOOAVSA-N", "inchi": "InChI=1S/C24H22O6/c1-27-14-21(23(25)28-2)17-7-4-3-6-15(17)13-29-16-10-11-19-18-8-5-9-20(18)24(26)30-22(19)12-16/h3-4,6-7,10-12,14H,5,8-9,13H2,1-2H3/b21-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C4=C(CCC4)C(=O)Oc3c2"}, {"compound_id": 3213650, "pref_name": "[(2-ETHYLHEXYL)OXY]ACETALDEHYDE", "inchikey": "IIBNIMNYBVUIAL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-3-5-6-10(4-2)9-12-8-7-11/h7,10H,3-6,8-9H2,1-2H3", "smiles": "O=CCOCC(CC)CCCC"}, {"compound_id": 3445486, "pref_name": "1-(2-METHOXYPHENOXY)-3-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)PROPAN-2-OL", "inchikey": "VRYIMXNVLRFWFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30F3NO4/c1-31(18-22(32)19-34-26-11-7-6-10-25(26)33-2)17-16-24(20-8-4-3-5-9-20)35-23-14-12-21(13-15-23)27(28,29)30/h3-15,22,24,32H,16-19H2,1-2H3", "smiles": "COc1ccccc1OCC(O)CN(C)CCC(Oc2ccc(cc2)C(F)(F)F)c3ccccc3"}, {"compound_id": 3214981, "pref_name": "INTERMEDINE N-OXIDE", "inchikey": "DNAWGBOKUFFVMB-JXSDSIQZSA-N", "inchi": "InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1", "smiles": "C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O"}, {"compound_id": 3456810, "pref_name": "5-ISOPROPYL-2-METHOXY-5-PHENYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "IYNJNVYRMMQXNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18NO2PS/c1-10(2)12(11-7-5-4-6-8-11)9-13-16(17,14-3)15-12/h4-8,10H,9H2,1-3H3,(H,13,17)", "smiles": "COP1(=S)NCC(O1)(C(C)C)c2ccccc2"}, {"compound_id": 3228410, "pref_name": "4-ISOPROPYLBENZYL ACETATE", "inchikey": "QBCRVYRADYXNOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4-7,9H,8H2,1-3H3", "smiles": "CC(C)c1ccc(COC(C)=O)cc1"}, {"compound_id": 3200992, "pref_name": "NICEVERINE", "inchikey": "AVZWZMHQQAPZNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H23N3O6/c1-36-26-15-20-9-12-33-24(23(20)16-27(26)37-2)13-19-7-8-25(38-29(34)21-5-3-10-31-17-21)28(14-19)39-30(35)22-6-4-11-32-18-22/h3-12,14-18H,13H2,1-2H3", "smiles": "COc1cc2ccnc(Cc3ccc(OC(=O)c4cccnc4)c(OC(=O)c5cccnc5)c3)c2cc1OC"}, {"compound_id": 3243963, "pref_name": "4-CARBOXY-2-OXOPYRROLIDINE-1-ACETIC ACID", "inchikey": "OQUYXNFDGIIAES-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO5/c9-5-1-4(7(12)13)2-8(5)3-6(10)11/h4H,1-3H2,(H,10,11)(H,12,13)", "smiles": "O=C(O)CN1C(=O)CC(C(=O)O)C1"}, {"compound_id": 3257492, "pref_name": "PROTOPANAXATRIOL (PPT)", "inchikey": "SHCBCKBYTHZQGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3", "smiles": "CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C"}, {"compound_id": 3221721, "pref_name": "PIPERONYL BUTOXIDE, MIXT. WITH PYRETHRINS", "inchikey": "DXRYFLAOKKJDEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13BrN2O2.C9H10Cl2N2O/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14;1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h5H,4H2,1-3H3,(H,11,14);3-5H,1-2H3,(H,12,14)", "smiles": "CCC(C)N1C(O)=NC(C)=C(Br)C1=O.CN(C)C(O)=NC1=CC(Cl)=C(Cl)C=C1"}, {"compound_id": 3252832, "pref_name": "N-GUANYLCYSTEINE", "inchikey": "XWRZKLKALVJDDS-REOHCLBHSA-N", "inchi": "InChI=1S/C4H9N3O2S/c5-4(6)7-2(1-10)3(8)9/h2,10H,1H2,(H,8,9)(H4,5,6,7)/t2-/m0/s1", "smiles": "NC(=N[C@@H](CS)C(=O)O)N"}, {"compound_id": 3448264, "pref_name": "5ALPHA-HYDROXYISOZALUZANIN C", "inchikey": "HMESILYTXGPCSC-DKBOKBLXSA-N", "inchi": "InChI=1S/C15H18O4/c1-7-4-5-10-8(2)14(17)19-13(10)15(18)9(3)12(16)6-11(7)15/h10-13,16,18H,1-6H2/t10-,11-,12+,13-,15+/m0/s1", "smiles": "O[C@@H]1C[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@]2(O)C1=C"}, {"compound_id": 3436302, "pref_name": "4-(3-(4-METHOXYPHENYL)-4-{[2-(4-(4-METHYLPHENYL)-1,3-THIAZOL-2-YL)-HYDRAZONO]-METHYL}-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "SEQFOTZRKBPVQX-WKULSOCRSA-N", "inchi": "InChI=1S/C27H24N6O3S2/c1-18-3-5-19(6-4-18)25-17-37-27(30-25)31-29-15-21-16-33(22-9-13-24(14-10-22)38(28,34)35)32-26(21)20-7-11-23(36-2)12-8-20/h3-17H,1-2H3,(H,30,31)(H2,28,34,35)/b29-15+", "smiles": "COc1ccc(cc1)c2nn(cc2\\C=N\\Nc3nc(cs3)c4ccc(C)cc4)c5ccc(cc5)S(=O)(=O)N"}, {"compound_id": 3241869, "pref_name": "4-CHLOROBENZOIC ACID", "inchikey": "XRHGYUZYPHTUJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)", "smiles": "OC(=O)c1ccc(Cl)cc1"}, {"compound_id": 2324957, "pref_name": "TROTABRESIB", "inchikey": "UWZAJPITKGWMFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3", "smiles": "Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O"}, {"compound_id": 3446755, "pref_name": "(2S,2'S,5S,5'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-(4-CHLOROPHENYL)-5-METHYLTHIAZOLIDIN-4-ONE)", "inchikey": "IKSHWMYEVSJTIS-OEZRKNEGSA-N", "inchi": "InChI=1S/C34H30Cl2N2O2S2/c1-21-31(39)37(33(41-21)25-9-13-27(35)14-10-25)29-17-5-23(6-18-29)3-4-24-7-19-30(20-8-24)38-32(40)22(2)42-34(38)26-11-15-28(36)16-12-26/h5-22,33-34H,3-4H2,1-2H3/t21-,22-,33-,34-/m0/s1", "smiles": "C[C@@H]1S[C@H](N(C1=O)c2ccc(CCc3ccc(cc3)N4[C@@H](S[C@@H](C)C4=O)c5ccc(Cl)cc5)cc2)c6ccc(Cl)cc6"}, {"compound_id": 3230711, "pref_name": "(+)-FUMARILINE", "inchikey": "GGQGUBWFVKJOER-FQEVSTJZSA-N", "smiles": "CN1CCC2=CC3=C(C=C2[C@]14CC5=C(C4=O)C6=C(C=C5)OCO6)OCO3"}, {"compound_id": 3210733, "pref_name": "3-(CYCLOHEXYLOXY)PROPIONONITRILE", "inchikey": "KIYRTZOGFLTVIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO/c10-7-4-8-11-9-5-2-1-3-6-9/h9H,1-6,8H2", "smiles": "N#CCCOC1CCCCC1"}, {"compound_id": 3209515, "pref_name": "P-FLUOROBENZENESULPHONAMIDE", "inchikey": "LFLSATHZMYYIAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)", "smiles": "O=S(=O)(N)C1=CC=C(F)C=C1"}, {"compound_id": 3428893, "pref_name": "TETRAHYDROPAPAVERINE", "inchikey": "YXWQTVWJNHKSCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3", "smiles": "COc1ccc(CC2NCCc3cc(OC)c(OC)cc23)cc1OC"}, {"compound_id": 3195232, "pref_name": "HEXANE, 2,2-DIMETHYL-", "inchikey": "FLTJDUOFAQWHDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3", "smiles": "CCCCC(C)(C)C"}, {"compound_id": 3249285, "pref_name": "9-(3-HYDROXY-2-METHYLPROPYL)-1,4,7,10,12,15,19,25,28-NONAMETHYL-33-[(E)-2-METHYLHEX-4-ENOYL]-6,18,24-TRIS(2-METHYLPROPYL)-3,21,30-TRI(PROPAN-2-YL)-1,4,7,10,13,16,19,22,25,28,31-UNDECAZACYCLOTRITRIACONTANE-2,5,8,11,14,17,20,23,26,29,32-UNDECONE", "inchikey": "UBVMYFQRUBCNHS-OCEACIFDSA-N", "inchi": "InChI=1S/C63H111N11O13/c1-25-26-27-41(15)53(77)52-57(81)67-49(37(8)9)61(85)68(18)32-48(76)69(19)44(28-34(2)3)56(80)66-50(38(10)11)62(86)70(20)45(29-35(4)5)55(79)64-42(16)54(78)65-43(17)58(82)71(21)47(31-40(14)33-75)59(83)72(22)46(30-36(6)7)60(84)73(23)51(39(12)13)63(87)74(52)24/h25-26,34-47,49-52,75H,27-33H2,1-24H3,(H,64,79)(H,65,78)(H,66,80)(H,67,81)/b26-25+", "smiles": "C/C=C/CC(C)C(=O)C1C(=NC(C(C)C)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=NC(C)C(=NC(C)C(=O)N(C)C(CC(C)CO)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O)O)O)O"}, {"compound_id": 3204951, "pref_name": "DA-8164", "inchikey": "WQAFYWMRZOZKJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N5O4S/c1-4-6-13-15-16(23(3)22-13)18(24)21-17(20-15)12-10-11(28(19,25)26)7-8-14(12)27-9-5-2/h7-8,10H,4-6,9H2,1-3H3,(H2,19,25,26)(H,20,21,24)", "smiles": "CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCCC)S(=O)(=O)N)n2)n(C)n1"}, {"compound_id": 3257364, "pref_name": "(1)-TRANS-2-PHENYLCYCLOPROPYL ISOCYANATE", "inchikey": "DYUXVJAFBUZREW-VHSXEESVSA-N", "inchi": "InChI=1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,10+/m0/s1", "smiles": "O=C=NC1CC1c1ccccc1"}, {"compound_id": 3215676, "pref_name": "CHEMBL76399", "inchikey": "FASDKYOPVNHBLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)", "smiles": "CCCNC1CCC2=C(C1)SC(N)=N2"}, {"compound_id": 3205232, "pref_name": "1,6-HEXANEDIAMINE", "inchikey": "NAQMVNRVTILPCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2", "smiles": "NCCCCCCN"}, {"compound_id": 3257004, "pref_name": "VENLAFAXINE MET 7 -293", "inchikey": "UPQPSZARTIXFPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3/c1-18(2)12-14(17(20)9-5-4-6-10-17)13-7-8-16(21-3)15(19)11-13/h7-8,11,14,19-20H,4-6,9-10,12H2,1-3H3", "smiles": "OC1(CCCCC1)C(CN(C)C)c2ccc(OC)c(O)c2"}, {"compound_id": 3451945, "pref_name": "2-{N,N-BIS(2'-CHLOROETHYL)}AMINOACETAMIDO-2'-CHLORO-5-NITROBENZOPHENONE", "inchikey": "VBHSVZQBYURIDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18Cl3N3O4/c20-7-9-24(10-8-21)12-18(26)23-17-6-5-13(25(28)29)11-15(17)19(27)14-3-1-2-4-16(14)22/h1-6,11H,7-10,12H2,(H,23,26)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)CN(CCCl)CCCl)c(c1)C(=O)c2ccccc2Cl"}, {"compound_id": 3226907, "pref_name": "NAPHTHO[2,3-B]FURAN-2(3H)-ONE, DECAHYDRO-8A-METH", "inchikey": "CVUANYCQTOGILD-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3", "smiles": "CC12CCCC(=C)C1CC1C(C2)OC(=O)C1=C"}, {"compound_id": 2127813, "pref_name": "PHENELZINE", "inchikey": "RMUCZJUITONUFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2", "smiles": "NNCCc1ccccc1"}, {"compound_id": 3195107, "pref_name": "[S(R*,R*)]-2-(BENZYLIDENEAMINO)-1-(4-NITROPHENYL)PROPANE-1,3-DIOL", "inchikey": "AIPCTGYIYJYHIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16N2O4/c19-11-15(17-10-12-4-2-1-3-5-12)16(20)13-6-8-14(9-7-13)18(21)22/h1-10,15-16,19-20H,11H2", "smiles": "O=N(=O)C1=CC=C(C=C1)C(O)C(N=CC=2C=CC=CC2)CO"}, {"compound_id": 3458508, "pref_name": "N'-BIS-[6-(3-PYRIDINEDIAZENYL)-7-HYDROXY-4-METHYL-2H-2-CHROMEN-2-YLIDENE]ETHYLENEDIAMINES", "inchikey": "UMJQKNILQOFJDX-HKTOSYHJSA-N", "inchi": "InChI=1S/C32H26N8O4/c1-19-15-27(43-31-23(19)7-9-25(41)29(31)39-37-21-5-3-11-33-17-21)35-13-14-36-28-16-20(2)24-8-10-26(42)30(32(24)44-28)40-38-22-6-4-12-34-18-22/h3-12,15-18,41-42H,13-14H2,1-2H3/b35-27-,36-28-,39-37+,40-38+", "smiles": "CC1=C\\C(=N\\CC\\N=C\\2/Oc3c(ccc(O)c3N=Nc4cccnc4)C(=C2)C)\\Oc5c1ccc(O)c5N=Nc6cccnc6"}, {"compound_id": 3193576, "pref_name": "HENICOSAN-11-OL", "inchikey": "BCNCKKYOXRHQGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3", "smiles": "CCCCCCCCCCC(O)CCCCCCCCCC"}, {"compound_id": 3432563, "pref_name": "5-((CYCLOHEXYLAMINO)METHYLENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE ", "inchikey": "GFPIQZBNRHCDPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3O3/c15-9-8(10(16)14-11(17)13-9)6-12-7-4-2-1-3-5-7/h6-7,12H,1-5H2,(H2,13,14,15,16,17)", "smiles": "O=C1NC(=O)C(=CNC2CCCCC2)C(=O)N1"}, {"compound_id": 3219982, "pref_name": "IOPHENOXIC ACID", "inchikey": "GOIQOQCNFWYSTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)", "smiles": "CCC(Cc1c(I)cc(I)c(O)c1I)C(O)=O"}, {"compound_id": 3213614, "pref_name": "CHLOROACETIC ANHYDRIDE", "inchikey": "PNVPNXKRAUBJGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Cl2O3/c5-1-3(7)9-4(8)2-6/h1-2H2", "smiles": "ClCC(=O)OC(=O)CCl"}, {"compound_id": 3254360, "pref_name": "7-(DIMETHYLAMINO)-3,4-DIHYDROXY-1-(METHOXYCARBONYL)PHENOXAZIN-5-IUM CHLORIDE", "inchikey": "PVYJXJHWEZQWLA-UHFFFAOYSA-M", "inchi": "InChI=1/C16H14N2O5.ClH/c1-18(2)8-4-5-10-12(6-8)23-15-13(17-10)9(16(21)22-3)7-11(19)14(15)20;/h4-7H,1-3H3,(H-,17,19,20,21);1H", "smiles": "[Cl-].O=C(OC)C1=CC(O)=C(O)C2=[O+]C=3C=C(C=CC3N=C21)N(C)C"}, {"compound_id": 3428480, "pref_name": "SID26750034 ", "inchikey": "FGPJTMCJNPRZGF-JXMROGBWSA-N", "inchi": "InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2ccccc2O)cc1"}, {"compound_id": 3224603, "pref_name": "1-BROMONAPHTHALENE-2-CARBALDEHYDE", "inchikey": "CYGUXEZVBLMVRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7BrO/c12-11-9(7-13)6-5-8-3-1-2-4-10(8)11/h1-7H", "smiles": "Brc1c2ccccc2ccc1C=O"}, {"compound_id": 3445164, "pref_name": "(2S)-3-(3,4-DIHYDROXYPHENYL)-2-(2,3,4,5-TETRAACETOXY-6-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYLOXY)HEXYLIDENEAMINO)PROPANOIC ACID", "inchikey": "NQMNWHYDYODNID-GMLKZDQISA-N", "inchi": "InChI=1S/C37H41NO15/c1-19(25-8-9-27-16-28(48-6)11-10-26(27)15-25)37(47)49-18-33(51-21(3)40)35(53-23(5)42)34(52-22(4)41)32(50-20(2)39)17-38-29(36(45)46)13-24-7-12-30(43)31(44)14-24/h7-12,14-17,19,29,32-35,43-44H,13,18H2,1-6H3,(H,45,46)/b38-17+/t19?,29-,32?,33?,34?,35?/m0/s1", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)\\C=N\\[C@@H](Cc3ccc(O)c(O)c3)C(=O)O"}, {"compound_id": 3199566, "pref_name": "6A-FLUORO-11\u00df,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-PIVALATE", "inchikey": "XZBJVIQXJHGUBE-HZMVJJPJSA-N", "inchi": "InChI=1/C27H37FO5/c1-14-9-17-16-11-19(28)18-10-15(29)7-8-26(18,5)23(16)20(30)12-27(17,6)22(14)21(31)13-33-24(32)25(2,3)4/h7-8,10,14,16-17,19-20,22-23,30H,9,11-13H2,1-6H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(C(=O)COC(=O)C(C)(C)C)C4(C)CC(O)C32)C"}, {"compound_id": 3231460, "pref_name": "A-ETHYL-P-FLUOROBENZYL ALCOHOL", "inchikey": "CBNKDCZWGZSHNR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11FO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3", "smiles": "FC1=CC=C(C=C1)C(O)CC"}, {"compound_id": 3233782, "pref_name": "DIFLUCORTOLONE PIVALATE", "inchikey": "UWGRWFCLGQWKPR-GSTUPEFVSA-N", "inchi": "InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1", "smiles": "CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)COC(=O)C(C)(C)C)C)O)F)C)F"}, {"compound_id": 3206490, "pref_name": "CYCLOHEXYL ACRYLATE", "inchikey": "KBLWLMPSVYBVDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-2-9(10)11-8-6-4-3-5-7-8/h2,8H,1,3-7H2", "smiles": "C=CC(=O)OC1CCCCC1"}, {"compound_id": 3204467, "pref_name": "BUNOLOL", "inchikey": "IXHBTMCLRNMKHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3", "smiles": "CC(C)(C)NCC(O)COC1=CC=CC2=C1CCCC2=O"}, {"compound_id": 3205671, "pref_name": "2-BROMOSELENOPHENE", "inchikey": "FHHVRYIJXFUASF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c12-6-5-9-1-3-11(4-2-9)15-8-10(14)7-13/h1-4,7,10,12,14H,5-6,8H2", "smiles": "OCCc1ccc(OCC(O)C=O)cc1"}, {"compound_id": 3227588, "pref_name": "DANOSTEINE", "inchikey": "MLLYDWHLZFTQBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O4S/c6-4(7)1-2-10-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)", "smiles": "OC(=O)CCSCC(=O)O"}, {"compound_id": 3197435, "pref_name": "1,4-BIS[4-(TRIFLUOROMETHYL)PHENOXY]BENZENE", "inchikey": "DBEALIZXNCCVBG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H12F6O2/c21-19(22,23)13-1-5-15(6-2-13)27-17-9-11-18(12-10-17)28-16-7-3-14(4-8-16)20(24,25)26/h1-12H", "smiles": "FC(F)(F)C1=CC=C(OC2=CC=C(OC3=CC=C(C=C3)C(F)(F)F)C=C2)C=C1"}, {"compound_id": 3226279, "pref_name": "3,8-DIHYDROXY-6-METHYL-9,10-DIOXO-9,10-DIHYDROANTHRACEN-1-YL HEXOPYRANOSIDE (GLUCOFRANGULIN)", "inchikey": "HSWIRQIYASIOBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3", "smiles": "CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O"}, {"compound_id": 3448837, "pref_name": "(2R,3S,3AS,9BR)-2-ETHYL-3-(2-METHYLBENZYLOXY)-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C][2]-BENZOPYRAN-5-ONE", "inchikey": "POWBNUPLLKRTFF-ZRNYENFQSA-N", "inchi": "InChI=1S/C21H22O4/c1-3-17-19(23-12-14-9-5-4-8-13(14)2)20-18(24-17)15-10-6-7-11-16(15)21(22)25-20/h4-11,17-20H,3,12H2,1-2H3/t17-,18-,19+,20+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OC(=O)c3ccccc23)[C@H]1OCc4ccccc4C"}, {"compound_id": 3241812, "pref_name": "1,2,8,9-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "WELWFAGPAZKSBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-1-3-7-11(9(5)15)18-12-8(17-7)4-2-6(14)10(12)16/h1-4H", "smiles": "ClC1=CC=C2OC3=CC=C(Cl)C(Cl)=C3OC2=C1Cl"}, {"compound_id": 3247255, "pref_name": "NONANEDIOIC ACID, DIISOOCTYL ESTER", "inchikey": "CYNJQGPDCDNZBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48O4/c1-22(2)16-10-8-14-20-28-24(26)18-12-6-5-7-13-19-25(27)29-21-15-9-11-17-23(3)4/h22-23H,5-21H2,1-4H3", "smiles": "CC(C)CCCCCOC(=O)CCCCCCCC(=O)OCCCCCC(C)C"}, {"compound_id": 3449304, "pref_name": "4-(4-CHLORO-2-METHYLPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "MPSSNDQVVDKQKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClF2NO/c1-9-7-10(17)5-6-11(9)14-8-21-16(20-14)15-12(18)3-2-4-13(15)19/h2-7,14H,8H2,1H3", "smiles": "Cc1cc(Cl)ccc1C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3437504, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(3-CHLOROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "IKODXMWJSDUNSW-QNEJGDQOSA-N", "inchi": "InChI=1S/C28H24Cl2N4O2/c1-36-24-12-10-19(11-13-24)25-18-26(35)34(23-9-5-7-21(30)17-23)28(33-14-2-3-15-33)27(25)32-31-22-8-4-6-20(29)16-22/h4-13,16-18H,2-3,14-15H2,1H3/b32-31+", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2N=Nc3cccc(Cl)c3)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3202423, "pref_name": "(-)-ALPHA-PINENE OXIDE", "inchikey": "NQFUSWIGRKFAHK-BDNRQGISSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m1/s1", "smiles": "C[C@]12O[C@H]1C[C@H]1C[C@@H]2C1(C)C"}, {"compound_id": 3433308, "pref_name": "5-AMINO-7-(3-BROMOPHENYL)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "QXYMZZVBASVSPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16BrClN6O2/c21-14-3-1-2-13(8-14)17-15(9-23)19(24)27-7-6-26(20(27)18(17)28(29)30)11-12-4-5-16(22)25-10-12/h1-5,8,10,17H,6-7,11,24H2", "smiles": "NC1=C(C#N)C(C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])c4cccc(Br)c4"}, {"compound_id": 3439755, "pref_name": "4-(2-HYDROXYPHENYL)-6-(3,4-DIMETHOXYPHENYL)PYRIMIDINE-2(1H)-THIONE", "inchikey": "FLZLUZWZUKHGKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3S/c1-22-16-8-7-11(9-17(16)23-2)13-10-14(20-18(24)19-13)12-5-3-4-6-15(12)21/h3-10,21H,1-2H3,(H,19,20,24)", "smiles": "COc1ccc(cc1OC)C2=CC(=NC(=S)N2)c3ccccc3O"}, {"compound_id": 3223584, "pref_name": "3,4-DIFLUOROBENZALDEHYDE", "inchikey": "JPHKMYXKNKLNDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H", "smiles": "Fc1ccc(C=O)cc1F"}, {"compound_id": 3434787, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL PROPIONATE", "inchikey": "NRDYJSFCTWYLHC-ISTRZQFTSA-N", "inchi": "InChI=1S/C17H20O5/c1-4-13(18)21-12-5-7-17(3)14(10(12)2)16(19)22-15(17)11-6-8-20-9-11/h6,8-9,12,15H,4-5,7H2,1-3H3/t12-,15+,17-/m1/s1", "smiles": "CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](OC(=O)C2=C1C)c3cocc3"}, {"compound_id": 3439028, "pref_name": "3-(4-CHLORO-PHENYLCARBAMOYL)-1-[(4-SULFAMOYL-PHENYL CARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "RBHVFPXQVREOFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN4O4S.ClH/c21-15-3-5-17(6-4-15)24-20(27)14-2-1-11-25(12-14)13-19(26)23-16-7-9-18(10-8-16)30(22,28)29;/h1-12H,13H2,(H3-,22,23,24,26,27,28,29);1H", "smiles": "[Cl-].NS(=O)(=O)c1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccc(Cl)cc3)cc1"}, {"compound_id": 3261039, "pref_name": "5-HYDROXYSULFAMETHOXAZOLE", "inchikey": "CECJOLRUXWTJHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O4S/c11-7-1-3-9(4-2-7)18(15,16)13-10-5-8(6-14)17-12-10/h1-5,14H,6,11H2,(H,12,13)", "smiles": "Nc1ccc(cc1)S(=O)(=O)Nc1cc(CO)on1"}, {"compound_id": 3211725, "pref_name": "2-ETHYLHEX-2-ENOL", "inchikey": "JSRFYJBJQPGAAA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-3-5-6-8(4-2)7-9/h6,9H,3-5,7H2,1-2H3", "smiles": "OCC(=CCCC)CC"}, {"compound_id": 3443447, "pref_name": "1-(1H-INDOL-2-YL)-2-PHENYLETHANOL", "inchikey": "OJTMKGCGYAVLOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO/c18-16(10-12-6-2-1-3-7-12)15-11-13-8-4-5-9-14(13)17-15/h1-9,11,16-18H,10H2", "smiles": "OC(Cc1ccccc1)c2cc3ccccc3[nH]2"}, {"compound_id": 3438623, "pref_name": "1-(4'-METHOXYPHENYL)-3-(2''-HYDROXYPHENYL)-2-PROPEN-1-ONE", "inchikey": "DPALPZWFXXPWMO-DHZHZOJOSA-N", "inchi": "InChI=1S/C16H14O3/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11,17H,1H3/b11-8+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccccc2O"}, {"compound_id": 3455240, "pref_name": "SPILANTHOL", "inchikey": "BXOCHUWSGYYSFW-HVWOQQCMSA-N", "inchi": "InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b5-4+,7-6-,11-10+", "smiles": "C\\C=C\\C=C/CC\\C=C\\C(=O)NCC(C)C"}, {"compound_id": 3431856, "pref_name": "N'-((5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-4-FLUOROBENZOHYDRAZIDE ", "inchikey": "LNYFDGFBESWFSU-SRZZPIQSSA-N", "inchi": "InChI=1S/C18H14ClFN4O/c1-12-16(17(19)24(23-12)15-5-3-2-4-6-15)11-21-22-18(25)13-7-9-14(20)10-8-13/h2-11H,1H3,(H,22,25)/b21-11+", "smiles": "Cc1nn(c(Cl)c1\\C=N\\NC(=O)c2ccc(F)cc2)c3ccccc3"}, {"compound_id": 3247382, "pref_name": "2,4-DIMETHYLOL PHENOL", "inchikey": "HOPGWDUYWPMYFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2", "smiles": "OCc1cc(CO)c(O)cc1"}, {"compound_id": 3224379, "pref_name": "BENZOTHIOPHENE", "inchikey": "FCEHBMOGCRZNNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H", "smiles": "s1ccc2c1cccc2"}, {"compound_id": 3254136, "pref_name": "1-PROPANAMINE, N-ETHYL-", "inchikey": "XCVNDBIXFPGMIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N/c1-3-5-6-4-2/h6H,3-5H2,1-2H3", "smiles": "CCC[NH2+]CC"}, {"compound_id": 3445235, "pref_name": "1-(4-PROPIONYL)PHENOXY-3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PIPERIDIN-1-YL)PROPAN-2-OL", "inchikey": "IYNBSOHTNRBOED-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28F3NO4/c1-2-23(30)17-3-7-20(8-4-17)31-16-19(29)15-28-13-11-22(12-14-28)32-21-9-5-18(6-10-21)24(25,26)27/h3-10,19,22,29H,2,11-16H2,1H3", "smiles": "CCC(=O)c1ccc(OCC(O)CN2CCC(CC2)Oc3ccc(cc3)C(F)(F)F)cc1"}, {"compound_id": 3460628, "pref_name": "2-(5-NITRO-2,3-DIOXOINDOLIN-1-YL)ETHYL 4-(3,4-DICHLOROPHENYL)PIPERAZINE-1-CARBODITHIOATE", "inchikey": "RHFIWHOCSGMWDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18Cl2N4O4S2/c22-16-3-1-13(12-17(16)23)24-5-7-25(8-6-24)21(32)33-10-9-26-18-4-2-14(27(30)31)11-15(18)19(28)20(26)29/h1-4,11-12H,5-10H2", "smiles": "[O-][N+](=O)c1ccc2N(CCSC(=S)N3CCN(CC3)c4ccc(Cl)c(Cl)c4)C(=O)C(=O)c2c1"}, {"compound_id": 2127436, "pref_name": "MORPHINE HYDROCHLORIDE", "inchikey": "XCKKIKBIPZJUET-VYKNHSEDSA-N", "inchi": "InChI=1S/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H/t10-,11+,13-,16-,17-;/m0./s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.Cl"}, {"compound_id": 3226108, "pref_name": "CARBONOCHLORIDIC ACID, HEXADECYL ESTER", "inchikey": "HOQUWXSARQBQCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17(18)19/h2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOC(Cl)=O"}, {"compound_id": 3197539, "pref_name": "1-(ISOPROPYL)-N-(4-METHOXY-2-METHYLPHENYL)CYCLOHEPTANECARBOXAMIDE", "inchikey": "YSCNEKGZQWJYEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO2/c1-14(2)19(11-7-5-6-8-12-19)18(21)20-17-10-9-16(22-4)13-15(17)3/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,20,21)", "smiles": "COc1cc(C)c(NC(=O)C2(CCCCCC2)C(C)C)cc1"}, {"compound_id": 3213192, "pref_name": "SODIUM (Z)-N-9-OCTADECYL-\u00df-ALANINATE", "inchikey": "RPUJWXPJLUFBGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H43NO2/c1-3-5-7-9-11-13-15-17-20(22-19-18-21(23)24)16-14-12-10-8-6-4-2/h20,22H,3-19H2,1-2H3,(H,23,24)", "smiles": "[Na+].CCCCCCCCCC(CCCCCCCC)NCCC([O-])=O"}, {"compound_id": 3451277, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-N-METHYL-4-OXO-N-PHENYL-3H-IMIDAZO[4,5-C]PYRIDINE-5(4H)-CARBOXAMIDE", "inchikey": "GMJHZKGPPGXRKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H30N8O2/c1-3-4-14-28-33-27-19-20-39(32(42)38(2)24-10-6-5-7-11-24)31(41)29(27)40(28)21-22-15-17-23(18-16-22)25-12-8-9-13-26(25)30-34-36-37-35-30/h5-13,15-20H,3-4,14,21H2,1-2H3,(H,34,35,36,37)", "smiles": "CCCCc1nc2C=CN(C(=O)N(C)c3ccccc3)C(=O)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6"}, {"compound_id": 3250256, "pref_name": "N-TIGLOYLGLYCINE", "inchikey": "WRUSVQOKJIDBLP-HWKANZROSA-N", "inchi": "InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+", "smiles": "CC=C(C)C(=O)NCC(=O)O"}, {"compound_id": 3231908, "pref_name": "1,6-HEXANEDIYLBIS[2-AMINOBENZAMIDE]", "inchikey": "YJEULLIOUKINGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4O2/c21-17-11-5-3-9-15(17)19(25)23-13-7-1-2-8-14-24-20(26)16-10-4-6-12-18(16)22/h3-6,9-12H,1-2,7-8,13-14,21-22H2,(H,23,25)(H,24,26)", "smiles": "NC1=CC=CC=C1C(=O)NCCCCCCNC(=O)C1=CC=CC=C1N"}, {"compound_id": 3253118, "pref_name": "4-CHLOROBUTYL 3,4-DIMETHOXYBENZOATE", "inchikey": "VDKIZIBOFDIQRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClO4/c1-16-11-6-5-10(9-12(11)17-2)13(15)18-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3", "smiles": "COC1=C(OC)C=C(C=C1)C(=O)OCCCCCl"}, {"compound_id": 3204381, "pref_name": "BUTOCARBOXIM-SULFOXIDE", "inchikey": "RCTCYOQIGNPQJH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14N2O3S/c1-5(6(2)13(4)11)9-12-7(10)8-3/h6H,1-4H3,(H,8,10)", "smiles": "CNC(=O)ON=C(/C)C(C)S(C)=O"}, {"compound_id": 3201949, "pref_name": "4-CHLOROPYRIDINE 1-OXIDE", "inchikey": "DPJVRASYWYOFSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClNO/c6-5-1-3-7(8)4-2-5/h1-4H", "smiles": "[O-][n+]1ccc(Cl)cc1"}, {"compound_id": 3232328, "pref_name": "2,2'-DITHIOBIS(5-CHLOROANILINE)", "inchikey": "XMIKJNSWZZMXKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Cl2N2S2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6H,15-16H2", "smiles": "Nc1cc(Cl)ccc1SSc1c(N)cc(Cl)cc1"}, {"compound_id": 3229239, "pref_name": "AMINOFLAVONE, N5-HYDROXYL", "inchikey": "BGZUIZSBNOBPKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N2O3/c1-6-13(18)15(21-23)12-10(22)5-11(24-16(12)14(6)19)7-2-3-9(20)8(17)4-7/h2-5,21,23H,20H2,1H3", "smiles": "Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)N)oc2c1F)NO)F"}, {"compound_id": 3258909, "pref_name": "HAEMATOPORPHYRIN", "inchikey": "YBKGPLLIRRVJIW-UHFFFAOYSA-N", "inchi": "InChI=1/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)", "smiles": "O=C(O)CCC=1C=2N=C(C=C3NC(=CC4=NC(=CC=5NC(C2)=C(C5C)CCC(=O)O)C(=C4C)C(O)C)C(=C3C)C(O)C)C1C"}, {"compound_id": 3248801, "pref_name": "2-CHLOROETHYL LAURATE", "inchikey": "PPRUSMUBWUQYRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H27ClO2/c1-2-3-4-5-6-7-8-9-10-11-14(16)17-13-12-15/h2-13H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCCCl"}, {"compound_id": 3199354, "pref_name": "3-[(2,3-DIHYDRO-5-METHYL-3-FURYL)THIO]TETRAHYDRO-2-METHYLFURAN-3-THIOL", "inchikey": "LNXJPLRQQUPVQW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2S2/c1-7-5-9(6-12-7)14-10(13)3-4-11-8(10)2/h5,8-9,13H,3-4,6H2,1-2H3", "smiles": "SC1(SC2C=C(OC2)C)CCOC1C"}, {"compound_id": 3123033, "pref_name": "CEDIROGANT", "inchikey": "MNEOHCYSHVKLIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20Cl3F3N2O3/c25-18-2-1-16(23(35)31-6-3-13(4-7-31)9-20(33)34)21(27)17(18)12-32-8-5-14-10-15(24(28,29)30)11-19(26)22(14)32/h1-2,5,8,10-11,13H,3-4,6-7,9,12H2,(H,33,34)", "smiles": "O=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(C(F)(F)F)cc(Cl)c43)c2Cl)CC1"}, {"compound_id": 3230939, "pref_name": "2-[[4,5-DIPHENYL-3-(4-SULPHONATOBUTYL)THIAZOL-2(3H)-YLIDENE]METHYL]-3-ETHYL-5-[(1-ETHYLQUINOLIN-4(1H)-YLIDENE)ETHYLIDENE]-4-OXOTHIAZOLIUM", "inchikey": "OVDBZLXPSPWOBD-UHFFFAOYSA-N", "inchi": "InChI=1/C38H37N3O4S3/c1-3-39-25-23-28(31-19-11-12-20-32(31)39)21-22-33-38(42)40(4-2)34(46-33)27-35-41(24-13-14-26-48(43,44)45)36(29-15-7-5-8-16-29)37(47-35)30-17-9-6-10-18-30/h5-12,15-23,25,27H,3-4,13-14,24,26H2,1-2H3", "smiles": "O=C1C(SC(C=C2SC(C=3C=CC=CC3)=C(C=4C=CC=CC4)N2CCCCS(=O)(=O)[O-])=[N+]1CC)=CC=C5C=CN(C=6C=CC=CC56)CC"}, {"compound_id": 3225543, "pref_name": "4,4,14,14-TETRAETHOXY-3,15-DIOXA-8,9,10-TRITHIA-4,14-DISILAHEPTADECANE", "inchikey": "KLFNHRIZTXWZHT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H42O6S3Si2/c1-7-19-28(20-8-2,21-9-3)17-13-15-25-27-26-16-14-18-29(22-10-4,23-11-5)24-12-6/h7-18H2,1-6H3", "smiles": "O(CC)[Si](OCC)(OCC)CCCSSSCCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3436013, "pref_name": "3-(4-BROMOPHENYL)-5-(4-METHOXYPHENYL)AMINO-6-(4-METHOXYPHENYL)THIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "FMSFTPOYBURNDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19BrN4O3S2/c1-32-19-11-5-16(6-12-19)27-24-28-22-21(23(31)30(24)18-9-13-20(33-2)14-10-18)35-25(34)29(22)17-7-3-15(26)4-8-17/h3-14H,1-2H3,(H,27,28)", "smiles": "COc1ccc(NC2=NC3=C(SC(=S)N3c4ccc(Br)cc4)C(=O)N2c5ccc(OC)cc5)cc1"}, {"compound_id": 3434641, "pref_name": "(4Z,8Z)-MATRICARIA LACTONE", "inchikey": "ZNOFNADHELRFDF-CITLEARMSA-N", "inchi": "InChI=1S/C10H8O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h2-3,6-8H,1H3/b3-2-,9-6-", "smiles": "C\\C=C/C#C\\C=C\\1/OC(=O)C=C1"}, {"compound_id": 3452495, "pref_name": "CIS-6-(3,5-DIMETHOXYSTYRYL)-3-PHENYLCOUMARIN", "inchikey": "HDHPWRJPJAOQME-HJWRWDBZSA-N", "inchi": "InChI=1S/C25H20O4/c1-27-21-13-18(14-22(16-21)28-2)9-8-17-10-11-24-20(12-17)15-23(25(26)29-24)19-6-4-3-5-7-19/h3-16H,1-2H3/b9-8-", "smiles": "COc1cc(OC)cc(\\C=C/c2ccc3OC(=O)C(=Cc3c2)c4ccccc4)c1"}, {"compound_id": 3440963, "pref_name": "5-FLUORO-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]-TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "GRORUDSPFNFATQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11FN4O/c1-12-5-9(16-11(17-12)15-6-14)8-3-2-7(13)4-10(8)18-12/h2-4,9H,5H2,1H3,(H2,15,16,17)", "smiles": "CC12CC(N\\C(=N\\C#N)\\N1)c3ccc(F)cc3O2"}, {"compound_id": 3193048, "pref_name": "METHYL 3-(ACETOXY)-3-BUTENOATE", "inchikey": "RSUXDGSAMUJZNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O4/c1-5(11-6(2)8)4-7(9)10-3/h1,4H2,2-3H3", "smiles": "COC(=O)CC(=C)OC(=O)C"}, {"compound_id": 3429217, "pref_name": "12-[2-(BENZYL-PHENETHYL-AMINO)-ETHYL]-2,3-DIMETHOXY-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE ", "inchikey": "ZTQAXIHDOOYUQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H31N3O5/c1-40-30-15-25-26(16-31(30)41-2)35(39)38(34-27-17-32-33(43-22-42-32)18-29(27)36-19-28(25)34)14-13-37(20-23-9-5-3-6-10-23)21-24-11-7-4-8-12-24/h3-12,15-19H,13-14,20-22H2,1-2H3", "smiles": "COc1cc2C(=O)N(CCN(Cc3ccccc3)Cc4ccccc4)c5c(cnc6cc7OCOc7cc56)c2cc1OC"}, {"compound_id": 3457463, "pref_name": "1-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)-3-PHENYLUREA", "inchikey": "UHZUXMNEUZSOSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25N9O2S/c1-35-10-12-36(13-11-35)23-15-21-20(14-22(23)32-26(37)31-19-7-3-2-4-8-19)25(30-17-29-21)39-27-34-33-24(38-27)18-6-5-9-28-16-18/h2-9,14-17H,10-13H2,1H3,(H2,31,32,37)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=O)Nc6ccccc6"}, {"compound_id": 3252700, "pref_name": "1,3-BIS(2,3-EPOXYPROPOXY)-2,2-BIS[(2,3-EPOXYPROPOXY)METHYL]PROPANE", "inchikey": "PLDLPVSQYMQDBL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H28O8/c1(13-5-22-13)18-9-17(10-19-2-14-6-23-14,11-20-3-15-7-24-15)12-21-4-16-8-25-16/h13-16H,1-12H2", "smiles": "O(CC1OC1)CC(COCC2OC2)(COCC3OC3)COCC4OC4"}, {"compound_id": 3426846, "pref_name": "DEHYDROACETIC ACID", "inchikey": "PGRHXDWITVMQBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3", "smiles": "CC(=O)C1C(=O)OC(=CC1=O)C"}, {"compound_id": 2127042, "pref_name": "IODOFORM", "inchikey": "OKJPEAGHQZHRQV-UHFFFAOYSA-N", "inchi": "InChI=1S/CHI3/c2-1(3)4/h1H", "smiles": "IC(I)I"}, {"compound_id": 3222372, "pref_name": "OCTAHYDROINDOLIZINE", "inchikey": "HAJKHJOABGFIGP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15N/c1-2-6-9-7-3-5-8(9)4-1/h8H,1-7H2", "smiles": "N12CCCCC1CCC2"}, {"compound_id": 3260322, "pref_name": "GUANOSINE DIPHOSPHATE", "inchikey": "QGWNDRXFNXRZMB-UUOKFMHZSA-N", "inchi": "InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1", "smiles": "C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N"}, {"compound_id": 2321161, "pref_name": "CALCIUM GLUBIONATE", "inchikey": "OKRXSXDSNLJCRS-NLOQLBMISA-L", "inchi": "InChI=1S/C12H22O12.C6H12O7.Ca.H2O/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,12+;2-,3-,4+,5-;;/m11../s1", "smiles": "O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[Ca+2]"}, {"compound_id": 3246528, "pref_name": "CILOFUNGIN", "inchikey": "ZKZKCEAHVFVZDJ-ANCGSJICSA-N", "inchi": "InChI=1S/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/t24-,25?,26?,30+,32?,33?,34+,35?,36?,37?,38?,39-,40-,41-,45+/m0/s1", "smiles": "CCCCCCCCOc1ccc(cc1)C(=O)NC2C[C@@H](O)[C@@H](O)NC(=O)C3[C@@H](O)[C@@H](C)CN3C(=O)C(NC(=O)C(NC(=O)C4C[C@@H](O)CN4C(=O)C(NC2=O)C(C)O)[C@H](O)[C@@H](O)c5ccc(O)cc5)C(C)O"}, {"compound_id": 2127304, "pref_name": "MBX-2982", "inchikey": "NFTMKHWBOINJGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3", "smiles": "CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1"}, {"compound_id": 3257578, "pref_name": "3,6,9,12,15,18,21-HEPTAOXANONACOSAN-1-OL", "inchikey": "QFHWPIOCOJORMX-UHFFFAOYSA-N", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3194570, "pref_name": "FENOPROP-METHYL", "inchikey": "YTAXYXOJOYIQQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl3O3/c1-5(10(14)15-2)16-9-4-7(12)6(11)3-8(9)13/h3-5H,1-2H3", "smiles": "CC(C(=O)OC)Oc1cc(c(cc1Cl)Cl)Cl"}, {"compound_id": 3436170, "pref_name": "6-((DIETHYLAMINO)METHYL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "SBSOXHALAKBDSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO2/c1-3-21(4-2)14-15-10-11-19-17(12-15)18(22)13-20(23-19)16-8-6-5-7-9-16/h5-13H,3-4,14H2,1-2H3", "smiles": "CCN(CC)Cc1ccc2OC(=CC(=O)c2c1)c3ccccc3"}, {"compound_id": 3217314, "pref_name": "AVERMECTIN A1A", "inchikey": "AFSHKCWTGFDXJR-SQOHEDJBSA-N", "inchi": "InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48+,49+/m0/s1", "smiles": "[H][C@@]12OCC3=C/C=C/[C@H](C)[C@H](O[C@@]4([H])C[C@H](OC)[C@@H](O[C@@]5([H])C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)C(C)=CC[C@]4([H])C[C@@]([H])(C[C@]5(O4)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C5)OC(=O)[C@]([H])(C=C(C)[C@H]1OC)[C@@]23O"}, {"compound_id": 3445969, "pref_name": "2-AMINO-N,N-DIBUTYLBENZAMIDE", "inchikey": "BGHIWAIZODHKRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16/h7-10H,3-6,11-12,16H2,1-2H3", "smiles": "CCCCN(CCCC)C(=O)c1ccccc1N"}, {"compound_id": 3438571, "pref_name": "5-((2-(DIMETHYLAMINO)ETHYL)(METHYL)AMINO)-8-HYDROXY-6H-[1,2,3]TRIAZOLO[4,5,1-DE]ACRIDIN-6-ONE", "inchikey": "LBAOQGUZZIMXJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N5O2/c1-21(2)8-9-22(3)15-7-5-13-17-16(15)18(25)12-10-11(24)4-6-14(12)23(17)20-19-13/h4-7,10,24H,8-9H2,1-3H3", "smiles": "CN(C)CCN(C)c1ccc2nnn3c4ccc(O)cc4C(=O)c1c23"}, {"compound_id": 3241909, "pref_name": "CINFLUMIDE", "inchikey": "NCOOUEIQXVWKTO-QPJJXVBHSA-N", "inchi": "InChI=1S/C12H12FNO/c13-10-3-1-2-9(8-10)4-7-12(15)14-11-5-6-11/h1-4,7-8,11H,5-6H2,(H,14,15)/b7-4+", "smiles": "Fc1cccc(/C=C/C(=O)NC2CC2)c1"}, {"compound_id": 3260925, "pref_name": "C17, 4 EO CARBOXYMETHYLATED ACID", "inchikey": "AIVPEEZVEUOXPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-18-19-29-20-21-30-22-23-31-24-25(26)27/h2-24H2,1H3,(H,26,27)", "smiles": "O=C(O)COCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3456555, "pref_name": "2-(4-BROMOPHENYL)-3-THIOXOHEXAHYDRO-[1,2,4]TRIAZOLO[1,2-A][1,2]DIAZEPIN-1(5H)-ONE", "inchikey": "GPYDTEGAFAVOEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14BrN3OS/c14-10-4-6-11(7-5-10)17-12(18)15-8-2-1-3-9-16(15)13(17)19/h4-7H,1-3,8-9H2", "smiles": "Brc1ccc(cc1)N2C(=O)N3CCCCCN3C2=S"}, {"compound_id": 3214556, "pref_name": "1-(BROMOMETHYL)-3-PHENOXYBENZENE", "inchikey": "UJUNUASMYSTBSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10H2", "smiles": "BrCc1cccc(Oc2ccccc2)c1"}, {"compound_id": 3234412, "pref_name": "2-[2-(HEXYLOXY)ETHOXY]ETHANOL", "inchikey": "GZMAAYIALGURDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O3/c1-2-3-4-5-7-12-9-10-13-8-6-11/h11H,2-10H2,1H3", "smiles": "CCCCCCOCCOCCO"}, {"compound_id": 3249080, "pref_name": "DIPHENYLTETRADECANE", "inchikey": "RHISRDQWNQEBBY-UHFFFAOYSA-N", "inchi": "InChI=1/C26H38/c1-2-3-4-5-6-7-8-9-10-11-18-23-26(24-19-14-12-15-20-24)25-21-16-13-17-22-25/h12-17,19-22,26H,2-11,18,23H2,1H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2)CCCCCCCCCCCCC"}, {"compound_id": 3237892, "pref_name": "OXY-PHENYLACETIC ACID 2-[2-OXO-2-PHENYL-ACETOXY-ETHOXY]-ETHYL", "inchikey": "FIOCEWASVZHBTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O7/c21-17(15-7-3-1-4-8-15)19(23)26-13-11-25-12-14-27-20(24)18(22)16-9-5-2-6-10-16/h1-10H,11-14H2", "smiles": "O=C(OCCOCCOC(=O)C(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1"}, {"compound_id": 3204878, "pref_name": "2,6-DICHLOROPYRIDINE", "inchikey": "FILKGCRCWDMBKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Cl2N/c6-4-2-1-3-5(7)8-4/h1-3H", "smiles": "Clc1cccc(Cl)n1"}, {"compound_id": 3204250, "pref_name": "4,6-DICHLORO-5-NITRO-2-(PROPYLSULFANYL)PYRIMIDINE", "inchikey": "DDEDQHVHVPJFAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl2N3O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3", "smiles": "CCCSc1nc(Cl)c(c(Cl)n1)[N+]([O-])=O"}, {"compound_id": 3207127, "pref_name": "PENOXSULAM METABOLITE BST", "inchikey": "JVICEKQGPNCKJV-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)C(F)(F)F)S(=O)(=O)NC2=NNC=N2)OCC(F)F"}, {"compound_id": 3210478, "pref_name": "38-(4-NONYLPHENOXY)-3,6,9,12,15,18,21,24,27,30,33,36-DODECAOXAOCTATRIACONTAN-1-OL", "inchikey": "FBALLGBRGQTMMZ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3439275, "pref_name": "FURAN-2-YL METHYLENE-(2-PIPERAZIN-1-YL-ETHYL)AMINE", "inchikey": "JUSAXLGUCUUKGG-JLHYYAGUSA-N", "inchi": "InChI=1S/C11H17N3O/c1-2-11(15-9-1)10-13-5-8-14-6-3-12-4-7-14/h1-2,9-10,12H,3-8H2/b13-10+", "smiles": "C(CN1CCNCC1)\\N=C\\c2occc2"}, {"compound_id": 3245603, "pref_name": "1-CHLORO-9-METHOXY-5,11-DIMETHYL-6H-PYRIDO(4,3-B)CARBAZOLE", "inchikey": "OBHHXTZLKQPULF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O/c1-9-12-6-7-20-18(19)16(12)10(2)15-13-8-11(22-3)4-5-14(13)21-17(9)15/h4-8,21H,1-3H3", "smiles": "COc1cc2c([nH]c3c(C)c4c(c(C)c23)c(Cl)ncc4)cc1"}, {"compound_id": 3220532, "pref_name": "({[2-(TRIFLUOROMETHYL)PHENYL]CARBONYL}AMINO)METHYL ACETATE", "inchikey": "HEFPZDMCXQSBQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10F3NO3/c1-7(16)18-6-15-10(17)8-4-2-3-5-9(8)11(12,13)14/h2-5H,6H2,1H3,(H,15,17)", "smiles": "CC(=O)OCNC(=O)c1ccccc1C(F)(F)F"}, {"compound_id": 2324533, "pref_name": "DALOSIRVAT", "inchikey": "AOCDRSSVFUCURK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O4/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2", "smiles": "O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1"}, {"compound_id": 3195876, "pref_name": "BENZOIC ACID, 4-HEXYL-", "inchikey": "CPEPWESLFZVUEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15)", "smiles": "CCCCCCc1ccc(cc1)C(=O)O"}, {"compound_id": 3429497, "pref_name": "[(1S)-5-{3-[4-(4,5-DIMETHYL-1,3-THIAZOL-2-YL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "KZAIHPRSXFXXNU-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H27NO4S/c1-16-17(2)31-25(26-16)18-6-8-21(9-7-18)29-12-3-13-30-22-10-11-23-19(14-22)4-5-20(23)15-24(27)28/h6-11,14,20H,3-5,12-13,15H2,1-2H3,(H,27,28)/t20-/m0/s1", "smiles": "Cc1nc(sc1C)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)cc2"}, {"compound_id": 3194156, "pref_name": "2-CHLOROETHYL 3-NITRO-P-TOLUATE", "inchikey": "FHTNGTPVGWEJPG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10ClNO4/c1-7-2-3-8(6-9(7)12(14)15)10(13)16-5-4-11/h2-3,6H,4-5H2,1H3", "smiles": "O=C(OCCCl)C1=CC=C(C(=C1)[N+](=O)[O-])C"}, {"compound_id": 3443306, "pref_name": "2-[N-(4-CHLOROBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "WJDKZTXQKVFLSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN5O2S/c20-14-4-1-5-15-16(14)22-19(28-15)23-17-13(3-2-6-21-17)18(27)25-9-7-24(8-10-25)11-12-26/h1-6,26H,7-12H2,(H,21,22,23)", "smiles": "OCCN1CCN(CC1)C(=O)c2cccnc2Nc3nc4c(Cl)cccc4s3"}, {"compound_id": 3247363, "pref_name": "ABIET-8(14)-EN-18-OIC ACID (NSC18746)", "inchikey": "BTAURFWABMSODR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-14,16-17H,5-11H2,1-4H3,(H,21,22)", "smiles": "CC(C)C1CCC2C(CCC3C2(C)CCCC3(C)C(O)=O)=C1"}, {"compound_id": 3199538, "pref_name": "OCTAHYDRODIMETHYL-4,7-METHANO-1H-INDENE", "inchikey": "CDDYFYBRZJSGNG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20/c1-12(2)6-5-10-8-3-4-9(7-8)11(10)12/h8-11H,3-7H2,1-2H3", "smiles": "CC1(C)CCC2C3CCC(C3)C21"}, {"compound_id": 2319345, "pref_name": "PAFURAMIDINE", "inchikey": "UKOQVLAXCBRRGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)", "smiles": "CONC(=N)c1ccc(-c2ccc(-c3ccc(C(=N)NOC)cc3)o2)cc1"}, {"compound_id": 3215849, "pref_name": "ADONITOXILOGENIN", "inchikey": "VTVVFVBUSNAGTA-IMLMFIFQSA-N", "inchi": "InChI=1S/C23H34O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,14-18,20,24-26,28H,2-7,9-12H2,1H3/t14-,15+,16+,17-,18+,20+,21-,22-,23+/m1/s1", "smiles": "O[C@@]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](O)CC4)CO)CC[C@@]1([C@H]([C@@H](O)C2)C1=CC(=O)OC1)C"}, {"compound_id": 3205891, "pref_name": "(+/-)-(3-AMINO-3-CARBOXYPROPYL)DIMETHYLSULPHONIUM CHLORIDE", "inchikey": "YDBYJHTYSHBBAU-UHFFFAOYSA-O", "inchi": "InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1", "smiles": "[Cl-].C[S+](C)CCC(N)C(O)=O;C[S+](C)CCC(N)C(O)=O"}, {"compound_id": 3248685, "pref_name": "6-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLOXAN-2-YL]OXY}-14-ETHYL-7,12,13-TRIHYDROXY-4-[(5-HYDROXY-4-METHOXY-4,6-DIMETHYLOXAN-2-YL)OXY]-3,5,7,9,11,13-HEXAMETHYL-1-OXACYCLO", "inchikey": "ULGZDMOVFRHVEP-UHFFFAOYSA-N", "inchi": 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"SQQMAOCOWKFBNP-UHFFFAOYSA-L", "inchi": "InChI=1S/Mn.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "smiles": "[Mn++].[O-]S([O-])(=O)=O"}, {"compound_id": 3449453, "pref_name": "3,4-DI-(2,4-DICHLOROPHENYL)FUROXAN", "inchikey": "ZVIYQSQOKREDLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6Cl4N2O2/c15-7-1-3-9(11(17)5-7)13-14(20(21)22-19-13)10-4-2-8(16)6-12(10)18/h1-6H", "smiles": "[O-][n+]1onc(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3Cl"}, {"compound_id": 3225147, "pref_name": "BENZENEMETHANAMINE, 2,4-DIMETHYL-", "inchikey": "GBSUVYGVEQDZPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6,10H2,1-2H3", "smiles": "Cc1cc(C)c(C[NH3+])cc1"}, {"compound_id": 3231694, "pref_name": "METHYL [AMINO(2,4-DIHYDROXYPHENYL)]ACETATE HYDROCHLORIDE", "inchikey": "HFLFOKWCOBDTCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4/c1-14-9(13)8(10)6-3-2-5(11)4-7(6)12/h2-4,8,11-12H,10H2,1H3", "smiles": "[H+].[Cl-].COC(=O)C(N)c1ccc(O)cc1O"}, {"compound_id": 3445921, "pref_name": "3-(4-(2-CHLOROPHENYL)PIPERAZINE-1-CARBONYL)-1-(4-FLUOROBENZYL)PYRIDINIUM CHLORIDE", "inchikey": "JCDZJEUNJFGDHR-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H22ClFN3O.ClH/c24-21-5-1-2-6-22(21)27-12-14-28(15-13-27)23(29)19-4-3-11-26(17-19)16-18-7-9-20(25)10-8-18;/h1-11,17H,12-16H2;1H/q+1;/p-1", "smiles": "[Cl-].Fc1ccc(C[n+]2cccc(c2)C(=O)N3CCN(CC3)c4ccccc4Cl)cc1"}, {"compound_id": 3209257, "pref_name": "2-METHYL-5-(1-METHYLTHIO)-3-(METHYLVINYL)CYCLOHEXAN-1-ONE", "inchikey": "BVACDZLXQCWKAF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18OS/c1-7(2)9-5-10(12)8(3)11(6-9)13-4/h8-9,11H,1,5-6H2,2-4H3", "smiles": "O=C1CC(C(=C)C)CC(SC)C1C"}, {"compound_id": 3245647, "pref_name": "2-[[4-(DIETHYLAMINO)PHENYL]METHYL]-3-HYDROXYINDAN-1-ONE", "inchikey": "OXKFXFCTILDPGA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23NO2/c1-3-21(4-2)15-11-9-14(10-12-15)13-18-19(22)16-7-5-6-8-17(16)20(18)23/h5-12,18-19,22H,3-4,13H2,1-2H3", "smiles": "O=C1C=2C=CC=CC2C(O)C1CC3=CC=C(C=C3)N(CC)CC"}, {"compound_id": 3239797, "pref_name": "OCTAHYDRO-3,6,6-TRIMETHYL-2H-3,9A-METHANO-1-BENZOXEPIN-2-ONE", "inchikey": "VRQWRNHXOFFNPC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-12(2)6-4-7-14-9-13(3,11(15)16-14)8-5-10(12)14/h10H,4-9H2,1-3H3", "smiles": "O=C1OC23CCCC(C)(C)C3CCC1(C)C2"}, {"compound_id": 3207345, "pref_name": "2-HYDROXYCHALCONE, 2-OH GLUCURONIDE", "inchikey": "GPLMRRNNSBFFSU-QLTJWYTESA-N", "inchi": "InChI=1S/C21H20O8/c22-14(12-6-2-1-3-7-12)11-10-13-8-4-5-9-15(13)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h1-11,16-19,21,23-25H,(H,26,27)/b11-10+/t16-,17-,18+,19-,21+/m0/s1", "smiles": "c1ccc(cc1)C(=O)/C=C/c1ccccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3244144, "pref_name": "BIS(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECYL) DISULPHIDE", "inchikey": "PFSDZNASIFXROJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H8F34S2/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-55-56-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3449307, "pref_name": "4-(4-CHLORO-2-FLUOROPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "DUMQKXWHDHGXQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClF3NO/c16-8-4-5-9(12(19)6-8)13-7-21-15(20-13)14-10(17)2-1-3-11(14)18/h1-6,13H,7H2", "smiles": "Fc1cccc(F)c1C2=NC(CO2)c3ccc(Cl)cc3F"}, {"compound_id": 3261483, "pref_name": "4-[4-(2-CHLOROPHENYL)PIPERAZIN-1-YL]-4-OXOBUTANOIC ACID", "inchikey": "FMKKWAHJJLLAOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)", "smiles": "OC(=O)CCC(=O)N1CCN(CC1)c1ccccc1Cl"}, {"compound_id": 3223041, "pref_name": "SODIUM 4-[[5-HYDROXY-4-[(2-HYDROXY-1-NAPHTHYL)AZO]-2-METHYLPHENYL]AZO]BENZENESULPHONATE", "inchikey": "KDQWLTCURSXZSP-UHFFFAOYSA-M", "inchi": "InChI=1/C23H18N4O5S.Na/c1-14-12-20(26-27-23-18-5-3-2-4-15(18)6-11-21(23)28)22(29)13-19(14)25-24-16-7-9-17(10-8-16)33(30,31)32;/h2-13,28-29H,1H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC(O)=C(N=NC3=C(O)C=CC=4C=CC=CC43)C=C2C)C=C1"}, {"compound_id": 3261793, "pref_name": "4-(BENZOTHIAZOL-2-YLAZO)-2,4-DIHYDRO-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "ALTDCLQPJJVVPW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H13N5OS/c1-11-15(16(23)22(21-11)12-7-3-2-4-8-12)19-20-17-18-13-9-5-6-10-14(13)24-17/h2-10,15H,1H3", "smiles": "O=C1N(N=C(C)C1N=NC2=NC=3C=CC=CC3S2)C=4C=CC=CC4"}, {"compound_id": 3245663, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-METHYL-2-[[(2-METHYL-1-OXO-2-PROPENYL)OXY]METHYL]-1,3-PROPANEDIYL ESTER", "inchikey": "SWHLOXLFJPTYTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O6/c1-11(2)14(18)21-8-17(7,9-22-15(19)12(3)4)10-23-16(20)13(5)6/h1,3,5,8-10H2,2,4,6-7H3", "smiles": "CC(=C)C(=O)OCC(C)(COC(=O)C(=C)C)COC(=O)C(=C)C"}, {"compound_id": 3434975, "pref_name": "2-[(2,4-DICHLOROPHENOXY)ACETOXY](METHYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "KRNHZTJPBBARJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19Cl2O6P/c1-10(24(19)21-8-15(2,3)9-22-24)23-14(18)7-20-13-5-4-11(16)6-12(13)17/h4-6,10H,7-9H2,1-3H3", "smiles": "CC(OC(=O)COc1ccc(Cl)cc1Cl)P2(=O)OCC(C)(C)CO2"}, {"compound_id": 3445690, "pref_name": "2-{2-[4-(4-FLUOROPHENOXY)BENZYLIDENE]HYDRAZINYL}-1,3-BENZOTHIAZOLE", "inchikey": "AVQYQCBJLXTQMY-LPYMAVHISA-N", "inchi": "InChI=1S/C20H14FN3OS/c21-15-7-11-17(12-8-15)25-16-9-5-14(6-10-16)13-22-24-20-23-18-3-1-2-4-19(18)26-20/h1-13H,(H,23,24)/b22-13+", "smiles": "Fc1ccc(Oc2ccc(\\C=N\\Nc3nc4ccccc4s3)cc2)cc1"}, {"compound_id": 3250963, "pref_name": "5-METHYL-2,3-HEXANEDIONE", "inchikey": "PQCLJXVUAWLNSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3", "smiles": "CC(C)CC(=O)C(=O)C"}, {"compound_id": 3239264, "pref_name": "1-BENZYL-4-(O-TOLUIDINO)PIPERIDINE-4-CARBONITRILE", "inchikey": "PZPLFWQZPIAMRU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23N3/c1-17-7-5-6-10-19(17)22-20(16-21)11-13-23(14-12-20)15-18-8-3-2-4-9-18/h2-10,22H,11-15H2,1H3", "smiles": "N#CC1(NC=2C=CC=CC2C)CCN(CC=3C=CC=CC3)CC1"}, {"compound_id": 3232754, "pref_name": "1,3,5-TRICHLORO-2-NITROSOBENZENE", "inchikey": "ASVJEKOYAPBKKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl3NO/c7-3-1-4(8)6(10-11)5(9)2-3/h1-2H", "smiles": "Clc1cc(Cl)c(N=O)c(Cl)c1"}, {"compound_id": 3205144, "pref_name": "N-(2-(1-PIPERAZINYL)ETHYL)ETHYLENEDIAMINE", "inchikey": "WBIWIXJUBVWKLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N4/c9-1-2-10-3-6-12-7-4-11-5-8-12/h10-11H,1-9H2", "smiles": "NCCNCCN1CCNCC1"}, {"compound_id": 3455656, "pref_name": "2-(4-CHLOROPHENYL)-5-(2,6-DICHLOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "XTCOHSYKDXKSQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl3N2OS/c15-8-4-6-9(7-5-8)19-14(20)18-13(21-19)12-10(16)2-1-3-11(12)17/h1-7H", "smiles": "Clc1ccc(cc1)N2SC(=NC2=O)c3c(Cl)cccc3Cl"}, {"compound_id": 3452800, "pref_name": "(E)-2-(4'-ISOPROPOXYBIPHENYL-3-YL)-3-(4-(METHYLSULFONYL)PHENYL)ACRYLIC ACID", "inchikey": "SVKZUMRSLQEVBI-BUVRLJJBSA-N", "inchi": "InChI=1S/C25H24O5S/c1-17(2)30-22-11-9-19(10-12-22)20-5-4-6-21(16-20)24(25(26)27)15-18-7-13-23(14-8-18)31(3,28)29/h4-17H,1-3H3,(H,26,27)/b24-15+", "smiles": "CC(C)Oc1ccc(cc1)c2cccc(c2)\\C(=C/c3ccc(cc3)S(=O)(=O)C)\\C(=O)O"}, {"compound_id": 3210429, "pref_name": "1,3,4-THIADIAZOLE, 2-AMINO-5-METHYL-", "inchikey": "HMPUHXCGUHDVBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)", "smiles": "Cc1nnc(N)s1"}, {"compound_id": 3246883, "pref_name": "BENZENESULFONIC ACID, 4-CHLORO-3-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)-", "inchikey": "UWLNKHDLVZEYKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN2O4S/c1-6-4-10(14)13(12-6)9-5-7(18(15,16)17)2-3-8(9)11/h2-3,5H,4H2,1H3,(H,15,16,17)", "smiles": "CC1=NN(C(=O)C1)c1c(Cl)ccc(c1)S(=O)(=O)O"}, {"compound_id": 3233486, "pref_name": "DISODIUM 5-[(4-NITRO-2-SULPHONATOPHENYL)AZO]SALICYLATE", "inchikey": "AICTUOFAVKFWQE-UHFFFAOYSA-L", "inchi": "InChI=1/C13H9N3O8S.2Na/c17-11-4-1-7(5-9(11)13(18)19)14-15-10-3-2-8(16(20)21)6-12(10)25(22,23)24;;/h1-6,17H,(H,18,19)(H,22,23,24);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2S(=O)(=O)[O-])[N+](=O)[O-])=CC=C1O"}, {"compound_id": 3222612, "pref_name": "CYCLOPROPANECARBOXYLIC ACID, 2,2-DIMETHYL-3-(2-METHYL-1-PROPENYL)-, (1R,3R)-", "inchikey": "XLOPRKKSAJMMEW-SFYZADRCSA-N", "inchi": "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m1/s1", "smiles": "CC(=CC1[C@@H](C(=O)O)C1(C)C)C"}, {"compound_id": 3226015, "pref_name": "4-CHLORO-2-(1H-PYRAZOL-3-YL)PHENOL", "inchikey": "DMGLUMYOLOAXJY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7ClN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)", "smiles": "ClC=1C=CC(O)=C(C1)C2=NNC=C2"}, {"compound_id": 3220257, "pref_name": "ETHYL BROMOFLUOROACETATE", "inchikey": "ULNDTPIRBQGESN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6BrFO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3", "smiles": "O=C(OCC)C(F)Br"}, {"compound_id": 3195416, "pref_name": "3-PHENYLPROPYL VALERATE", "inchikey": "OKFJJLRWQHMYCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-2-3-11-14(15)16-12-7-10-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3", "smiles": "CCCCC(=O)OCCCc1ccccc1"}, {"compound_id": 3442858, "pref_name": "1-((DIPHENYLAMINO)METHYL)-4-((3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)METHYLENEAMINO)-3-(4-METHYLBENZYLOXY)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "HXEMVSNITPLMRA-QLQYKETESA-N", "inchi": "InChI=1S/C33H28FN7OS/c1-24-12-14-25(15-13-24)22-42-32-38-40(23-39(29-8-4-2-5-9-29)30-10-6-3-7-11-30)33(43)41(32)36-21-27-20-35-37-31(27)26-16-18-28(34)19-17-26/h2-21H,22-23H2,1H3,(H,35,37)/b36-21+", "smiles": "Cc1ccc(COC2=NN(CN(c3ccccc3)c4ccccc4)C(=S)N2\\N=C\\c5c[nH]nc5c6ccc(F)cc6)cc1"}, {"compound_id": 3245000, "pref_name": "DEOXYRIBOSE 5-PHOSPHATE", "inchikey": "KKZFLSZAWCYPOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)", "smiles": "OC1CC(O)C(CO[P](O)(O)=O)O1"}, {"compound_id": 3234995, "pref_name": "2-HYDROXY-1,3,2-BENZODIOXAPHOSPHOLE 2-OXIDE", "inchikey": "OWBLFTIPFLNLBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5O4P/c7-11(8)9-5-3-1-2-4-6(5)10-11/h1-4H,(H,7,8)", "smiles": "[O-]P1(=O)Oc2ccccc2O1"}, {"compound_id": 3203418, "pref_name": "3-(3,4-DICHLOROPHENYL)INDAN-1-ONE", "inchikey": "KNKXPMHZNDQQHO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10Cl2O/c16-13-6-5-9(7-14(13)17)12-8-15(18)11-4-2-1-3-10(11)12/h1-7,12H,8H2", "smiles": "O=C1C=2C=CC=CC2C(C3=CC=C(Cl)C(Cl)=C3)C1"}, {"compound_id": 3219333, "pref_name": "BIS(2-ETHYLHEXYL) PHENYL PHOSPHITE", "inchikey": "AAQUCXJJDQZZOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H39O3P/c1-5-9-14-20(7-3)18-23-26(25-22-16-12-11-13-17-22)24-19-21(8-4)15-10-6-2/h11-13,16-17,20-21H,5-10,14-15,18-19H2,1-4H3", "smiles": "O(C=1C=CC=CC1)P(OCC(CC)CCCC)OCC(CC)CCCC"}, {"compound_id": 3455707, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((3-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "XYIXGTQFENEXBU-OEAKJJBVSA-N", "inchi": "InChI=1S/C17H16F3N3O3/c1-21-15(24)14(23-25-2)12-7-4-3-6-11(12)10-26-16-13(17(18,19)20)8-5-9-22-16/h3-9H,10H2,1-2H3,(H,21,24)/b23-14+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ncccc2C(F)(F)F"}, {"compound_id": 3242900, "pref_name": "1-(3-HYDROXY-5-METHYL-2-THIENYL)ETHANONE", "inchikey": "IOOPSZCABYNBDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2S/c1-4-3-6(9)7(10-4)5(2)8/h3,9H,1-2H3", "smiles": "Cc1cc(O)c(s1)C(=O)C"}, {"compound_id": 3459570, "pref_name": "2-(2,4,6-TRICHLOROPHENYL)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "DZPFUXQGXCTSMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H8Cl3NO2/c19-10-7-13(20)16(14(21)8-10)22-17(23)11-5-1-3-9-4-2-6-12(15(9)11)18(22)24/h1-8H", "smiles": "Clc1cc(Cl)c(N2C(=O)c3cccc4cccc(C2=O)c34)c(Cl)c1"}, {"compound_id": 3249679, "pref_name": "BUTANEDIOIC ACID, SULFO-1,4-DIISODECYL ESTER, AMMONIUM SALT", "inchikey": "PEWNRQODUMGNCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O7S.H3N/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4;/h20-22H,5-19H2,1-4H3,(H,27,28,29);1H3", "smiles": "[NH4+].CC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S([O-])(=O)=O"}, {"compound_id": 3212895, "pref_name": "2-(HYDROXYIMINO)-N-(2-METHYLPHENYL)ACETAMIDE", "inchikey": "XLFBDBCQQNVKHU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10N2O2/c1-7-4-2-3-5-8(7)11-9(12)6-10-13/h2-6,13H,1H3,(H,11,12)", "smiles": "O=C(C=NO)NC=1C=CC=CC1C"}, {"compound_id": 3441391, "pref_name": "1-ISOPENTOXY-2-PROPOXYBENZENE", "inchikey": "LDUSWOSHIDPNNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-4-10-15-13-7-5-6-8-14(13)16-11-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3", "smiles": "CCCOc1ccccc1OCCC(C)C"}, {"compound_id": 3194400, "pref_name": "6-CHLORO-2-METHYLTHIOPYRIMIDIN-4-YLAMINE", "inchikey": "ISUXMAHVLFRZQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6ClN3S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H2,7,8,9)", "smiles": "CSc1nc(N)cc(Cl)n1"}, {"compound_id": 3456602, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(2-METHOXYPHENYL)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "IZJWQGISAGPNLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O2S/c1-14-13-24(20(25)19(14)15-9-5-7-11-17(15)26-4)22(2,3)21-23-16-10-6-8-12-18(16)27-21/h5-12H,13H2,1-4H3", "smiles": "COc1ccccc1C2=C(C)CN(C2=O)C(C)(C)c3nc4ccccc4s3"}, {"compound_id": 3453011, "pref_name": "(R/S)1-[4-(4-BROMOPHENYL)PHTHALAZIN-1-YLTHIO]-3-[4-(4-CHLOROPHENYL)PIPERAZIN-1-YL]PROPAN-2-OL", "inchikey": "IRXOYNKHWNAGPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26BrClN4OS/c28-20-7-5-19(6-8-20)26-24-3-1-2-4-25(24)27(31-30-26)35-18-23(34)17-32-13-15-33(16-14-32)22-11-9-21(29)10-12-22/h1-12,23,34H,13-18H2", "smiles": "OC(CSc1nnc(c2ccc(Br)cc2)c3ccccc13)CN4CCN(CC4)c5ccc(Cl)cc5"}, {"compound_id": 2321590, "pref_name": "METHOPHOLINE", "inchikey": "YBCPYHQFUMNOJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClNO2/c1-22-11-10-15-12-19(23-2)20(24-3)13-17(15)18(22)9-6-14-4-7-16(21)8-5-14/h4-5,7-8,12-13,18H,6,9-11H2,1-3H3", "smiles": "COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2"}, {"compound_id": 3257645, "pref_name": "TETRAHYDROPHTHALIMIDE (MIXTURE OF ALL ISOMERS)", "inchikey": "AFJWMGOTLUUGHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H2,(H,9,10,11)", "smiles": "O=C1NC(=O)C2=C1CCCC2"}, {"compound_id": 3257099, "pref_name": "NAPHTHALENE, 2,7-DINITRO-", "inchikey": "AFDWAIQLYHEUIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2O4/c13-11(14)9-3-1-7-2-4-10(12(15)16)6-8(7)5-9/h1-6H", "smiles": "[O-][N+](=O)c1cc2cc(ccc2cc1)[N+](=O)[O-]"}, {"compound_id": 3229348, "pref_name": "HYDRAZINE, SULFATE (2:1)", "inchikey": "DBLJAFVPFHRQSP-UHFFFAOYSA-N", "inchi": "InChI=1S/2H4N2.H2O4S/c2*1-2;1-5(2,3)4/h2*1-2H2;(H2,1,2,3,4)", "smiles": "NN.NN.OS(O)(=O)=O"}, {"compound_id": 3438534, "pref_name": "N-(4-CHLORO-2-IODOPHENYL)-4-(1,3-DIOXOISOINDOLIN-2-YL)BUTANAMIDE", "inchikey": "HPVORGZMVGETOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClIN2O3/c19-11-7-8-15(14(20)10-11)21-16(23)6-3-9-22-17(24)12-4-1-2-5-13(12)18(22)25/h1-2,4-5,7-8,10H,3,6,9H2,(H,21,23)", "smiles": "Clc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)c(I)c1"}, {"compound_id": 3448840, "pref_name": "(2R,3S,3AS,8BR)-2-ETHYL-3-(2-FLUOROBENZYLOXY)-3,3A,5,8B-TETRAHYDRO-2H-FURO[3,2-B]THIENO[3,2-D]PYRAN", "inchikey": "OSTMMHZSIKWIAU-BGTYHANMSA-N", "inchi": "InChI=1S/C18H19FO3S/c1-2-14-17(20-9-11-5-3-4-6-13(11)19)18-16(22-14)12-7-8-23-15(12)10-21-18/h3-8,14,16-18H,2,9-10H2,1H3/t14-,16-,17+,18+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3sccc23)[C@H]1OCc4ccccc4F"}, {"compound_id": 3249263, "pref_name": "SR271425", "inchikey": "GWLFIMOOGVXSMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26)", "smiles": "CCN(CC)CCNC1=C2C(=C(C=C1)CNC=O)SC3=C(C2=O)C=C(C=C3)OC"}, {"compound_id": 3431186, "pref_name": "GERALDOL", "inchikey": "WRFQRUBJBPLPAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3", "smiles": "COc1cc(ccc1O)C2=C(O)C(=O)c3ccc(O)cc3O2"}, {"compound_id": 3195921, "pref_name": "N-[[(3,5-DICHLOROPHENYL)AMINO]CARBONYL]GLYCINE", "inchikey": "LUTUCNIKEYNGLK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8Cl2N2O3/c10-5-1-6(11)3-7(2-5)13-9(16)12-4-8(14)15/h1-3H,4H2,(H,14,15)(H2,12,13,16)", "smiles": "O=C(O)CNC(=O)NC=1C=C(Cl)C=C(Cl)C1"}, {"compound_id": 3436391, "pref_name": "5,5-DIMETHYL-2-(N-3-NITRO-PHENYLUREIDO)-1,3,2-DIAZAPHOSPHORINANE-2-OXIDE", "inchikey": "AROMULFWUBGHIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N5O4P/c1-12(2)7-13-22(21,14-8-12)16-11(18)15-9-4-3-5-10(6-9)17(19)20/h3-6H,7-8H2,1-2H3,(H4,13,14,15,16,18,21)", "smiles": "CC1(C)CNP(=O)(NC(=O)Nc2cccc(c2)[N+](=O)[O-])NC1"}, {"compound_id": 3426617, "pref_name": "1N,3N-DI[4-AMINO(IMINO)METHYLPHENYL]ISOPHTALAMIDE ", "inchikey": "WJNRZBYMLSZXDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N6O2/c23-19(24)13-4-8-17(9-5-13)27-21(29)15-2-1-3-16(12-15)22(30)28-18-10-6-14(7-11-18)20(25)26/h1-12H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)", "smiles": "NC(=N)c1ccc(NC(=O)c2cccc(c2)C(=O)Nc3ccc(cc3)C(=N)N)cc1"}, {"compound_id": 3451915, "pref_name": "3-(3-PYRIDYL)-5-(4-CHLOROPHENYL)-4-(N-4-METHYL-1,3-BENZOTHIAZOL-2-AMINO)-4H-1,2,4-TRIAZOLE", "inchikey": "ZVNFVACVPMHREH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN6S/c1-13-4-2-6-17-18(13)24-21(29-17)27-28-19(14-7-9-16(22)10-8-14)25-26-20(28)15-5-3-11-23-12-15/h2-12H,1H3,(H,24,27)", "smiles": "Cc1cccc2sc(Nn3c(nnc3c4cccnc4)c5ccc(Cl)cc5)nc12"}, {"compound_id": 3201543, "pref_name": "BENZO[B]THIOPHENE-3-CARBOXALDEHYDE", "inchikey": "WDJLPQCBTBZTRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H", "smiles": "O=Cc1csc2ccccc12"}, {"compound_id": 3432708, "pref_name": "(2E)-3-(2-CHLORO-7-METHYLQUINOLIN-3-YL)-1-(3-CHLOROTHIEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "YZRYVRZXEKFHQB-SNAWJCMRSA-N", "inchi": "InChI=1S/C17H11Cl2NOS/c1-10-2-3-11-9-12(17(19)20-14(11)8-10)4-5-15(21)16-13(18)6-7-22-16/h2-9H,1H3/b5-4+", "smiles": "Cc1ccc2cc(\\C=C\\C(=O)c3sccc3Cl)c(Cl)nc2c1"}, {"compound_id": 3253728, "pref_name": "ACETAMIDE, N-(2-IODOPHENYL)-", "inchikey": "BCJOKHQYEDXBSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8INO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)", "smiles": "CC(=O)Nc1c(I)cccc1"}, {"compound_id": 3260937, "pref_name": "PHENOBENZURON", "inchikey": "QQXXYTVEGCOZRF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14Cl2N2O2/c1-19(2)16(22)20(12-8-9-13(17)14(18)10-12)15(21)11-6-4-3-5-7-11/h3-10H,1-2H3", "smiles": "O=C(C=1C=CC=CC1)N(C2=CC=C(Cl)C(Cl)=C2)C(=O)N(C)C"}, {"compound_id": 3451775, "pref_name": "1-(4-AMINOPHENYL)-3-P-TOLYLPROP-2-EN-1-ONE", "inchikey": "KBRLAQKXYNXIGJ-IZZDOVSWSA-N", "inchi": "InChI=1S/C16H15NO/c1-12-2-4-13(5-3-12)6-11-16(18)14-7-9-15(17)10-8-14/h2-11H,17H2,1H3/b11-6+", "smiles": "Cc1ccc(\\C=C\\C(=O)c2ccc(N)cc2)cc1"}, {"compound_id": 3260989, "pref_name": "ACETAMIDE, N-[3-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-4-ETHOXYPHENYL]-", "inchikey": "PJCAOXWCMOVGQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N2O6/c1-5-24-18-7-6-16(19-13(2)21)12-17(18)20(8-10-25-14(3)22)9-11-26-15(4)23/h6-7,12H,5,8-11H2,1-4H3,(H,19,21)", "smiles": "CCOc1c(cc(NC(=O)C)cc1)N(CCOC(=O)C)CCOC(=O)C"}, {"compound_id": 3197591, "pref_name": "2-BROMO-6-(TRIFLUOROMETHYL)ANILINE", "inchikey": "BQSYRDIUPNIUGC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5BrF3N/c8-5-3-1-2-4(6(5)12)7(9,10)11/h1-3H,12H2", "smiles": "FC(F)(F)C=1C=CC=C(Br)C1N"}, {"compound_id": 3218453, "pref_name": "ORMETOPRIM", "inchikey": "KEEYRKYKLYARHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)", "smiles": "Cc1cc(c(cc1Cc2c[nH]c(=N)[nH]c2=N)OC)OC"}, {"compound_id": 3214337, "pref_name": "10-DEACETYLCEPHALOMANNINE", "inchikey": "ADDGUHVEJPNWQZ-GJKIWTKTSA-N", "inchi": "InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28-,29+,31-,32+,33+,34-,36-,41+,42-,43+/m0/s1", "smiles": "C/C=C(C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O"}, {"compound_id": 3250538, "pref_name": "1,3,2,4-DITHIADIPHOSPHETANE, 2,4-BIS(4-METHOXYPHENYL)-, 2,4-DISULFIDE", "inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2P2S4/c1-15-11-3-7-13(8-4-11)17(19)21-18(20,22-17)14-9-5-12(16-2)6-10-14/h3-10H,1-2H3/t17-,18+", "smiles": "COc1ccc(cc1)P1(=S)SP(=S)(S1)c1ccc(OC)cc1"}, {"compound_id": 3248298, "pref_name": "TRISODIUM 7-ACETAMIDO-4-HYDROXY-3-[[2-SULPHONATO-4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "SMBLNGPWAGSHAL-UHFFFAOYSA-K", "inchi": "InChI=1/C24H19N5O11S3.3Na/c1-13(30)25-16-4-8-19-14(10-16)11-22(43(38,39)40)23(24(19)31)29-28-20-9-5-17(12-21(20)42(35,36)37)27-26-15-2-6-18(7-3-15)41(32,33)34;;;/h2-12,31H,1H3,(H,25,30)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])C=C3S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])C"}, {"compound_id": 3225526, "pref_name": "OCTANOIC ACID, 5-HYDROXY-, ETHYL ESTER", "inchikey": "GIFGDAGRKYHDLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c1-3-6-9(11)7-5-8-10(12)13-4-2/h9,11H,3-8H2,1-2H3", "smiles": "CCCC(O)CCCC(=O)OCC"}, {"compound_id": 3234560, "pref_name": "(1,1'-BIPHENYL)-2,2'-DIOL", "inchikey": "IMHDGJOMLMDPJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H", "smiles": "Oc1ccccc1-c1ccccc1O"}, {"compound_id": 3235649, "pref_name": "UREA, NITRO-", "inchikey": "CMUOJBJRZUHRMU-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3N3O3/c2-1(5)3-4(6)7/h(H3,2,3,5)", "smiles": "NC(=O)N[N+](=O)[O-]"}, {"compound_id": 3246819, "pref_name": "5-BROMO-2-HYDROXYBENZONITRILE", "inchikey": "PVCONXMDUZOPJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H", "smiles": "Oc1c(cc(Br)cc1)C#N"}, {"compound_id": 3233301, "pref_name": "1,1,3,3,3-PENTAFLUOROPROPENE", "inchikey": "QAERDLQYXMEHEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HF5/c4-2(5)1-3(6,7)8/h1H", "smiles": "FC(F)=CC(F)(F)F"}, {"compound_id": 3196724, "pref_name": "(1S,3AS,3BR,5AS,10AS,10BS,12AS)-1-HYDROXY-1,10A,12A-TRIMETHYL-2,3,3A,3B,4,5,5A,6,7,8,10,10A,10B,11,12,12A-HEXADECAHYDROCYCLOPENTA[5,6]NAPHTHO[1,2-F]INDAZOL-9(1H)-ONE", "inchikey": "SWPAIUOYLTYQKK-YEZTZDHTSA-N", "inchi": "InChI=1S/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1", "smiles": "CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=C(C4)NNC5=O)C"}, {"compound_id": 3214025, "pref_name": "TRIMETHYLSILYL TRICHLOROACETATE", "inchikey": "HAIZQIKYAKUOBN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9Cl3O2Si/c1-11(2,3)10-4(9)5(6,7)8/h1-3H3", "smiles": "O=C(O[Si](C)(C)C)C(Cl)(Cl)Cl"}, {"compound_id": 3239718, "pref_name": "DISODIUM 5-[(5-ACETAMIDO-2-SULPHONATOPHENYL)AZO]-6-[(2,6-DIMETHYLPHENYL)AMINO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "DHZBKXIBVDACMJ-UHFFFAOYSA-L", "inchi": "InChI=1/C26H24N4O8S2.2Na/c1-14-5-4-6-15(2)25(14)28-20-9-7-17-11-19(39(33,34)35)13-22(32)24(17)26(20)30-29-21-12-18(27-16(3)31)8-10-23(21)40(36,37)38;;/h4-13,28,32H,1-3H3,(H,27,31)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C(N=NC=2C(=CC=C3C=C(C=C(O)C32)S(=O)(=O)[O-])NC=4C(=CC=CC4C)C)=C1)S(=O)(=O)[O-])C"}, {"compound_id": 3222342, "pref_name": "SALICYLALDEHYDE OXIME", "inchikey": "ORIHZIZPTZTNCU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H", "smiles": "ON=CC=1C=CC=CC1O"}, {"compound_id": 3213998, "pref_name": "LOBUCAVIR", "inchikey": "GWFOVSGRNGAGDL-FSDSQADBSA-N", "inchi": "InChI=1S/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m1/s1", "smiles": "Nc1nc2c(ncn2[C@@H]2C[C@H](CO)[C@H]2CO)c(=O)[nH]1"}, {"compound_id": 3428658, "pref_name": "(E)-1-(4-FLUORO-PHENYL)-3-PHENYL-PROPENONE ", "inchikey": "VKNQSJQWRINEFS-IZZDOVSWSA-N", "inchi": "InChI=1S/C15H11FO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+", "smiles": "Fc1ccc(cc1)C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3443233, "pref_name": "1-CYCLOPROPYL-7-(3-((ETHYLAMINO)METHYL)PYRROLIDIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "YFCDAUMMCVCLEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-2-21-10-13-7-8-22(11-13)15-5-6-16-18(9-15)23(14-3-4-14)12-17(19(16)24)20(25)26/h5-6,9,12-14,21H,2-4,7-8,10-11H2,1H3,(H,25,26)", "smiles": "CCNCC1CCN(C1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O"}, {"compound_id": 2126025, "pref_name": "BMS-777607", "inchikey": "VNBRGSXVFBYQNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)", "smiles": "CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1"}, {"compound_id": 2127258, "pref_name": "LUMATEPERONE", "inchikey": "HOIIHACBCFLJET-SFTDATJTSA-N", "inchi": "InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1", "smiles": "CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12"}, {"compound_id": 3452924, "pref_name": "5-(4-CHLOROPHENYL)-N-PHENYL-2-(4-NITROBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "KBZTVVOTLXKMFY-JCMHNJIXSA-N", "inchi": "InChI=1S/C27H19ClN4O4S/c1-16-23(25(33)30-20-5-3-2-4-6-20)24(18-9-11-19(28)12-10-18)31-26(34)22(37-27(31)29-16)15-17-7-13-21(14-8-17)32(35)36/h2-15,24H,1H3,(H,30,33)/b22-15-", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C/c3ccc(cc3)[N+](=O)[O-])\\C2=O)c4ccc(Cl)cc4)C(=O)Nc5ccccc5"}, {"compound_id": 3432567, "pref_name": "N',N'-DIBENZYLBENZOHYDRAZIDE", "inchikey": "PHJSSXNJZBVIAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O/c24-21(20-14-8-3-9-15-20)22-23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H,22,24)", "smiles": "O=C(NN(Cc1ccccc1)Cc2ccccc2)c3ccccc3"}, {"compound_id": 3427269, "pref_name": "8-{2-[4-(2-CHLORO-5-METHYL-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-8-AZA-SPIRO[4.5]DECANE-7,9-DIONE ", "inchikey": "MIFOAIQVLLADSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30ClN3O2/c1-17-4-5-18(23)19(14-17)25-11-8-24(9-12-25)10-13-26-20(27)15-22(16-21(26)28)6-2-3-7-22/h4-5,14H,2-3,6-13,15-16H2,1H3", "smiles": "Cc1ccc(Cl)c(c1)N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2"}, {"compound_id": 3432857, "pref_name": "(E)-3-(4-DIMETHYLAMINOPHENYL)-1-(FURAN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "HSRLRBJNFBZQDP-JXMROGBWSA-N", "inchi": "InChI=1S/C15H15NO2/c1-16(2)13-8-5-12(6-9-13)7-10-14(17)15-4-3-11-18-15/h3-11H,1-2H3/b10-7+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2occc2)cc1"}, {"compound_id": 3255419, "pref_name": "DEPREOTIDE", "inchikey": "XXXSJQLZVNKRKX-YQRDHHIGSA-N", "inchi": "InChI=1S/C65H96N16O12S2/c1-38(2)55-64(92)76-49(26-30-95-37-54(83)72-35-44(69)57(85)74-47(20-10-13-28-67)58(86)79-52(36-94)62(90)73-46(56(70)84)19-9-12-27-66)65(93)81(3)53(32-39-15-5-4-6-16-39)63(91)78-50(31-40-22-24-42(82)25-23-40)60(88)77-51(33-41-34-71-45-18-8-7-17-43(41)45)61(89)75-48(59(87)80-55)21-11-14-29-68/h4-8,15-18,22-25,34,38,44,46-53,55,71,82,94H,9-14,19-21,26-33,35-37,66-69H2,1-3H3,(H2,70,84)(H,72,83)(H,73,90)(H,74,85)(H,75,89)(H,76,92)(H,77,88)(H,78,91)(H,79,86)(H,80,87)/t44-,46-,47-,48-,49-,50-,51+,52-,53-,55-/m0/s1", "smiles": "CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc5ccccc5)N(C)C(=O)[C@H](CCSCC(=O)NC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O"}, {"compound_id": 3199051, "pref_name": "2-(((2-((2-((1-OXOOCTADECYL)AMINO)ETHYL)AMINO)ETHYL)AMINO)CARBONYL)BENZOIC ACID", "inchikey": "NUPDHZKEMXVLFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H51N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(34)32-24-22-31-23-25-33-29(35)26-19-17-18-20-27(26)30(36)37/h17-20,31H,2-16,21-25H2,1H3,(H,32,34)(H,33,35)(H,36,37)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3438184, "pref_name": "DIETHYL 4,4'-(4-OXO-1-PHENYL-1,4-DIHYDROQUINOLINE-3,6-DIYL)BIS(2-HYDROXY-4-OXOBUT-2-ENOATE)", "inchikey": "YLZAHQKVDGQFNY-GACBQCINSA-N", "inchi": "InChI=1S/C27H23NO9/c1-3-36-26(34)23(31)13-21(29)16-10-11-20-18(12-16)25(33)19(15-28(20)17-8-6-5-7-9-17)22(30)14-24(32)27(35)37-4-2/h5-15,31-32H,3-4H2,1-2H3/b23-13-,24-14-", "smiles": "CCOC(=O)\\C(=C\\C(=O)C1=CN(c2ccccc2)c3ccc(cc3C1=O)C(=O)\\C=C(/O)\\C(=O)OCC)\\O"}, {"compound_id": 3245733, "pref_name": "ETHYL ((4-METHYL-3-NITROPHENYL)SULPHONYL)CARBAMATE", "inchikey": "OLVPQVSSWREGQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O6S/c1-3-18-10(13)11-19(16,17)8-5-4-7(2)9(6-8)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)", "smiles": "CCOC(=O)NS(=O)(=O)c1cc(c(C)cc1)[N+](=O)[O-]"}, {"compound_id": 3448215, "pref_name": "2,2-DICHLORO-N-(1-CYCLOHEPTYLETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "PWMYNWKXMOJQAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27Cl2NO/c1-4-15(12(3)16(15,17)18)14(20)19-11(2)13-9-7-5-6-8-10-13/h11-13H,4-10H2,1-3H3,(H,19,20)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)C2CCCCCC2"}, {"compound_id": 3221356, "pref_name": "1,4,5,8-TETRAHYDROXYANTHRAQUINONE", "inchikey": "SOGCSKLTQHBFLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H", "smiles": "Oc1ccc(O)c2c1C(=O)c1c(O)ccc(O)c1C2=O"}, {"compound_id": 3455753, "pref_name": "(Z)-2-[(3-METHOXY-4-BENZYLOXYPHENYL)METHYLENE]-4,6-DIHYDROXY-3(2H)-BENZOFURANONE", "inchikey": "GQSDYISETPVIJX-FBHDLOMBSA-N", "inchi": "InChI=1S/C23H18O6/c1-27-19-9-15(7-8-18(19)28-13-14-5-3-2-4-6-14)10-21-23(26)22-17(25)11-16(24)12-20(22)29-21/h2-12,24-25H,13H2,1H3/b21-10-", "smiles": "COc1cc(\\C=C\\2/Oc3cc(O)cc(O)c3C2=O)ccc1OCc4ccccc4"}, {"compound_id": 3209073, "pref_name": "ETHYL 3-CYCLOBUTYLALANINATE", "inchikey": "LBMYKRXWOHTRIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2/c1-2-12-9(11)8(10)6-7-4-3-5-7/h7-8H,2-6,10H2,1H3", "smiles": "CCOC(=O)C(N)CC1CCC1"}, {"compound_id": 3217110, "pref_name": "BENFURODIL HEMISUCCINATE", "inchikey": "URIZBPYQIRFMBF-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18O7/c1-10-14-7-12(13-8-18(23)24-9-13)3-4-15(14)26-19(10)11(2)25-17(22)6-5-16(20)21/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,20,21)", "smiles": "O=C1OCC(=C1)C=2C=CC=3OC(=C(C3C2)C)C(OC(=O)CCC(=O)O)C"}, {"compound_id": 3216200, "pref_name": "2,4-DIMETHYL-2-(3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-YL)-1,3-DIOXOLANE", "inchikey": "XODOBODQNVUHDA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-10-6-12(8-13(3,4)7-10)14(5)15-9-11(2)16-14/h6,11-12H,7-9H2,1-5H3", "smiles": "O1CC(OC1(C)C2C=C(C)CC(C)(C)C2)C"}, {"compound_id": 3224535, "pref_name": "BARMASTINE", "inchikey": "LNSHWIZFFHXFPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N7O2/c1-19-22(26(35)33-13-3-2-8-24(33)29-19)11-16-32-14-9-20(10-15-32)30-27-31-23-7-4-12-28-25(23)34(27)18-21-6-5-17-36-21/h2-8,12-13,17,20H,9-11,14-16,18H2,1H3,(H,30,31)", "smiles": "CC1=C(CCN2CCC(CC2)Nc3nc4cccnc4n3Cc5occc5)C(=O)N6C=CC=CC6=N1"}, {"compound_id": 3439972, "pref_name": "8-BROMO-3-(2-METHOXYPHENYL)-6-PIPERIDIN-1-YLBENZOTHIENO[3,2-D][1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE", "inchikey": "ZEFBYDJJWXLOPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20BrN5OS/c1-30-17-11-4-3-8-14(17)21-25-26-22-18-15-9-7-10-16(24)19(15)31-20(18)23(27-29(21)22)28-12-5-2-6-13-28/h3-4,7-11H,2,5-6,12-13H2,1H3", "smiles": "COc1ccccc1c2nnc3c4c5cccc(Br)c5sc4c(nn23)N6CCCCC6"}, {"compound_id": 3456478, "pref_name": "(3AR,4R,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 3-PHENYLPROPANOATE", "inchikey": "ZXCFBJGZNRMZEK-SUAIOLNFSA-N", "inchi": "InChI=1S/C32H34O9/c1-35-23-15-20-21(16-24(23)36-2)30(41-27(33)12-11-18-9-7-6-8-10-18)22-17-40-32(34)29(22)28(20)19-13-25(37-3)31(39-5)26(14-19)38-4/h6-10,13-16,22,28-30H,11-12,17H2,1-5H3/t22-,28+,29-,30-/m0/s1", "smiles": "COc1cc2[C@H](OC(=O)CCc3ccccc3)[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c2cc1OC"}, {"compound_id": 3205127, "pref_name": "3-HYDROXY-8,14-EPOXYCARD-20(22)-ENOLIDE (ADYNERIGENIN)", "inchikey": "NPQJYTKOLRTWRO-YAZHADFSSA-N", "inchi": "InChI=1S/C23H32O4/c1-20-7-4-16(24)12-15(20)3-9-22-18(20)6-8-21(2)17(5-10-23(21,22)27-22)14-11-19(25)26-13-14/h11,15-18,24H,3-10,12-13H2,1-2H3/t15-,16+,17-,18?,20+,21-,22?,23-/m1/s1", "smiles": "C[C@]12CC[C@@H](C[C@H]1CC[C@]34[C@@H]2CC[C@]5([C@]3(O4)CC[C@@H]5C6=CC(=O)OC6)C)O"}, {"compound_id": 3243310, "pref_name": "N-ACETOXYSULFAMETHOXAZOL", "inchikey": "RNCHIUALHHVBDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O5S/c1-8-7-12(14-19-8)15(20-9(2)16)21(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3", "smiles": "CC(=O)ON(c1cc(C)on1)S(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3450710, "pref_name": "5-(4-METHOXYPHENYL)-3-PHENYL-6-CARBETHOXY-2-CYCLOHEXEN-1-ONE", "inchikey": "CTEUILIVXVVQJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22O4/c1-3-26-22(24)21-19(16-9-11-18(25-2)12-10-16)13-17(14-20(21)23)15-7-5-4-6-8-15/h4-12,14,19,21H,3,13H2,1-2H3", "smiles": "CCOC(=O)C1C(CC(=CC1=O)c2ccccc2)c3ccc(OC)cc3"}, {"compound_id": 3239768, "pref_name": "2-ETHYL-4-METHYL-2-PENTYL-1,3-DIOXOLANE", "inchikey": "JQRFKHALYVCDPD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-4-6-7-8-11(5-2)12-9-10(3)13-11/h10H,4-9H2,1-3H3", "smiles": "O1CC(OC1(CC)CCCCC)C"}, {"compound_id": 3222904, "pref_name": "BIS(2,3-EPOXYPROPYL)CYCLOHEXANE-1,4-DICARBOXYLATE", "inchikey": "VUXCRHQOBJAZQS-UHFFFAOYSA-L", "inchi": "InChI=1/C14H20O6/c15-12(16)8-1-2-14(13(17)18,5-11-7-20-11)9(3-8)4-10-6-19-10/h8-11H,1-7H2,(H,15,16)(H,17,18)/p-2", "smiles": "O=C([O-])C1CCC(C(=O)[O-])(CC2OC2)C(CC3OC3)C1"}, {"compound_id": 3247321, "pref_name": "1,1-DIETHYLBIURET", "inchikey": "INJNMKQLHWZRQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13N3O2/c1-3-9(4-2)6(11)8-5(7)10/h3-4H2,1-2H3,(H3,7,8,10,11)", "smiles": "CCN(CC)C(=O)NC(=O)N"}, {"compound_id": 3201330, "pref_name": "BENZOIC ACID, 4-PROPYL-, 4-PENTYLPHENYL ESTER", "inchikey": "WNBFPAKRCJNBBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h9-16H,3-8H2,1-2H3", "smiles": "CCCCCc1ccc(OC(=O)c2ccc(CCC)cc2)cc1"}, {"compound_id": 3247845, "pref_name": "ETHYL 1,3-BENZODIOXOLE-5-PROPIONATE", "inchikey": "SHFDGDJEJOHKSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-2-14-12(13)6-4-9-3-5-10-11(7-9)16-8-15-10/h3,5,7H,2,4,6,8H2,1H3", "smiles": "CCOC(=O)CCc1cc2c(OCO2)cc1"}, {"compound_id": 3233857, "pref_name": "1-BROMODECANE", "inchikey": "MYMSJFSOOQERIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21Br/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3", "smiles": "CCCCCCCCCCBr"}, {"compound_id": 3258308, "pref_name": "3-\u00df-HYDROXY-5-A-PREGNANE-11,20-DIONE", "inchikey": "DUHUCHOQIDJXAT-UHFFFAOYSA-N", "inchi": "InChI=1/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3", "smiles": "O=C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C"}, {"compound_id": 3236510, "pref_name": "HEXADECANAMIDE, N-[3-(DIMETHYLAMINO)PROPYL]-", "inchikey": "BDHJUCZXTYXGCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)22-19-17-20-23(2)3/h4-20H2,1-3H3,(H,22,24)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCCN(C)C"}, {"compound_id": 3235785, "pref_name": "[3R-(3\u00ce\u00b1,3A\u00ce\u00b2,7\u00ce\u00b2,8A\u00ce\u00b1)]-1-(2,3,4,7,8,8A-HEXAHYDRO-3,6,8,8-TETRAMETHYL-1H-3A,7-METHANOAZULEN-5-YL)ETHAN-1-ONE", "inchikey": "YBUIAJZFOGJGLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3", "smiles": "CC1CCC2C(C)(C)C3CC12CC(C(C)=O)=C3C"}, {"compound_id": 3204934, "pref_name": "BORIC ACID (H3BO3), TRIPENTYL ESTER", "inchikey": "JLPJTCGUKOBWRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33BO3/c1-4-7-10-13-17-16(18-14-11-8-5-2)19-15-12-9-6-3/h4-15H2,1-3H3", "smiles": "CCCCCOB(OCCCCC)OCCCCC"}, {"compound_id": 3204499, "pref_name": "6-METHOXY-2-THIOXO-2,3-DIHYDRO-4H-1,3,5-THIADIAZIN-4-ONE", "inchikey": "KLEVLAOKPYVALO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O2S2/c1-8-3-5-2(7)6-4(9)10-3/h1H3,(H,6,7,9)", "smiles": "COc1nc(=O)[nH]c(=S)s1"}, {"compound_id": 3215739, "pref_name": "BASIC YELLOW 29", "inchikey": "XNBDPEPVMIIATO-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H26N3/c1-15-10-12-16(13-11-15)23(5)21-14-19-20(2,3)17-8-6-7-9-18(17)22(19)4/h6-13,19H,14H2,1-5H3/q+1/b23-21-/t19-/m0/s1", "smiles": "[Cl-].CN1C(CN=[N+](C)C2=CC=C(C)C=C2)C(C)(C)C2=C1C=CC=C2"}, {"compound_id": 3253918, "pref_name": "6-METHYL-2-PYRIDYLMETHANOL", "inchikey": "JLVBSBMJQUMAMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-6-3-2-4-7(5-9)8-6/h2-4,9H,5H2,1H3", "smiles": "CC1=NC(=CC=C1)CO"}, {"compound_id": 3220971, "pref_name": "C.I. DIRECT BROWN 79, TRISODIUM SALT", "inchikey": "CTUIPCGKGPRGBH-POJMGAEASA-N", "inchi": "InChI=1S/C31H24N8O9S2/c32-24-15-25(33)28(39-37-26-11-10-22(49(43,44)45)14-30(26)50(46,47)48)16-27(24)38-35-20-7-3-18(4-8-20)17-1-5-19(6-2-17)34-36-21-9-12-29(40)23(13-21)31(41)42/h1-16,21H,32-33H2,(H,41,42)(H,43,44,45)(H,46,47,48)/b36-34+,38-35?,39-37?", "smiles": "[Na+].[Na+].[Na+].Nc1cc(N)c(cc1N=Nc2ccc(cc2)c3ccc(NN=C4C=CC(=O)C(=C4)C([O-])=O)cc3)N=Nc5ccc(cc5[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3230044, "pref_name": "BENZENE, 1-ETHYL-2-IODO-", "inchikey": "ZEJZDNMOGNUIHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9I/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3", "smiles": "CCc1c(I)cccc1"}, {"compound_id": 3448836, "pref_name": "(2R,3S,3AS,9BR)-2-ETHYL-5-METHYL-3-(2-METHYLBENZYLOXY)-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "SRHJEZROCXUXPN-HLZFGADASA-N", "inchi": "InChI=1S/C22H26O3/c1-4-19-21(23-13-16-10-6-5-9-14(16)2)22-20(25-19)18-12-8-7-11-17(18)15(3)24-22/h5-12,15,19-22H,4,13H2,1-3H3/t15?,19-,20-,21+,22+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OC(C)c3ccccc23)[C@H]1OCc4ccccc4C"}, {"compound_id": 3460589, "pref_name": "N-(6-(3-(4-(4-METHYLPIPERAZINE-1-CARBONYL)PHENYL)UREIDO)BENZO[D]THIAZOL-2-YL)ACETAMIDE", "inchikey": "MMSNVYDJAORQJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N6O3S/c1-14(29)23-22-26-18-8-7-17(13-19(18)32-22)25-21(31)24-16-5-3-15(4-6-16)20(30)28-11-9-27(2)10-12-28/h3-8,13H,9-12H2,1-2H3,(H,23,26,29)(H2,24,25,31)", "smiles": "CN1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc4nc(NC(=O)C)sc4c3)cc2"}, {"compound_id": 3441446, "pref_name": "TRANS-2-(4-{2-[(ETHOXYCARBONYL)AMINO]ETHOXY}BENZYL)CYCLOHEXYL(3ALPHA,5BETA,7ALPHA,12ALPHA)-3,7,12-TRIS(FORMYLOXY)CHOLAN-24-OATE", "inchikey": "MKFQFFIZIKHHDV-MCTVLBGLSA-N", "inchi": "InChI=1S/C45H65NO11/c1-5-52-43(51)46-20-21-53-33-13-11-30(12-14-33)22-31-8-6-7-9-38(31)57-41(50)17-10-29(2)35-15-16-36-42-37(25-40(56-28-49)45(35,36)4)44(3)19-18-34(54-26-47)23-32(44)24-39(42)55-27-48/h11-14,26-29,31-32,34-40,42H,5-10,15-25H2,1-4H3,(H,46,51)/t29-,31-,32+,34-,35-,36+,37+,38+,39-,40+,42+,44+,45-/m1/s1", "smiles": "CCOC(=O)NCCOc1ccc(C[C@H]2CCCC[C@@H]2OC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@@H](C[C@@H]6C[C@@H](CC[C@]6(C)[C@H]5C[C@H](OC=O)[C@]34C)OC=O)OC=O)cc1"}, {"compound_id": 3445369, "pref_name": "4-((5-(1H-INDOL-3-YL)-3-P-TOLYL-4,5-DIHYDROISOXAZOL-4-YL)METHYL)MORPHOLINE", "inchikey": "FKNZOHNCVAXPFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O2/c1-16-6-8-17(9-7-16)22-20(15-26-10-12-27-13-11-26)23(28-25-22)19-14-24-21-5-3-2-4-18(19)21/h2-9,14,20,23-24H,10-13,15H2,1H3", "smiles": "Cc1ccc(cc1)C2=NOC(C2CN3CCOCC3)c4c[nH]c5ccccc45"}, {"compound_id": 3431685, "pref_name": "3-PHENYL-6-(PYRIDIN-3-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "LMSFNWYKGAWVSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N4/c1-2-5-13(6-3-1)16-10-20-17-11-19-15(12-21(16)17)14-7-4-8-18-9-14/h1-12H", "smiles": "c1ccc(cc1)c2cnc3cnc(cn23)c4cccnc4"}, {"compound_id": 3458402, "pref_name": "4-BENZYL-5-HYDROXY-1,3-BIS((3-METHYL-1H-INDAZOL-5-YL)METHYL)-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "MCGUXOJCMTXXSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H38N6O2/c1-24-30-19-28(13-16-32(30)40-38-24)22-42-34(18-15-26-9-5-3-6-10-26)36(44)35(21-27-11-7-4-8-12-27)43(37(42)45)23-29-14-17-33-31(20-29)25(2)39-41-33/h3-14,16-17,19-20,34-36,44H,15,18,21-23H2,1-2H3,(H,38,40)(H,39,41)", "smiles": "Cc1n[nH]c2ccc(CN3C(CCc4ccccc4)C(O)C(Cc5ccccc5)N(Cc6ccc7[nH]nc(C)c7c6)C3=O)cc12"}, {"compound_id": 3444642, "pref_name": "2-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXANOL", "inchikey": "XNPIZFXPYIILPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2O/c1-12-6-8-13(9-7-12)10-4-2-3-5-11(10)14/h10-11,14H,2-9H2,1H3", "smiles": "CN1CCN(CC1)C2CCCCC2O"}, {"compound_id": 3444360, "pref_name": "(E)-1-(4-FLUOROPHENYL)-2-PHENYL-ETHENE ", "inchikey": "LVDRRTRBRXDRIP-VOTSOKGWSA-N", "inchi": "InChI=1S/C14H11F/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H/b7-6+", "smiles": "Fc1ccc(\\C=C\\c2ccccc2)cc1"}, {"compound_id": 3200622, "pref_name": "N,2-DIISOPROPYL-2,3-DIMETHYLBUTYRAMIDE", "inchikey": "WGRZDAWYLITYAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25NO/c1-8(2)12(7,9(3)4)11(14)13-10(5)6/h8-10H,1-7H3,(H,13,14)", "smiles": "CC(C)NC(=O)C(C)(C(C)C)C(C)C"}, {"compound_id": 3440599, "pref_name": "(S)-2-(8-METHOXY-3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YLAMINO)ETHYL 2-ACETAMIDOPROPANOATE", "inchikey": "IJZLAWYZTNISQS-NSHDSACASA-N", "inchi": "InChI=1S/C19H22N2O6/c1-10-16(20-8-9-27-19(25)11(2)21-12(3)22)18(24)15-13(17(10)23)6-5-7-14(15)26-4/h5-7,11,20H,8-9H2,1-4H3,(H,21,22)/t11-/m0/s1", "smiles": "COc1cccc2C(=O)C(=C(NCCOC(=O)[C@H](C)NC(=O)C)C(=O)c12)C"}, {"compound_id": 3459178, "pref_name": "3-(5-(2-HYDROXY-5-METHYLBENZOYL)PYRIDIN-2-YL)COUMARIN", "inchikey": "DQGZWAAODURSHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15NO4/c1-13-6-9-19(24)17(10-13)21(25)15-7-8-18(23-12-15)16-11-14-4-2-3-5-20(14)27-22(16)26/h2-12,24H,1H3", "smiles": "Cc1ccc(O)c(c1)C(=O)c2ccc(nc2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3430429, "pref_name": "DEACETYLGEDUNIN", "inchikey": "HCEYJYMNIQHPPK-DXTZDJJUSA-N", "inchi": "InChI=1S/C26H32O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,18-20,28H,6,10,12H2,1-5H3/t15-,16+,18-,19+,20-,23-,24+,25+,26-/m1/s1", "smiles": "CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c6cocc6)[C@@]2(C)C=CC1=O"}, {"compound_id": 3240217, "pref_name": "TRIAZAMATE", "inchikey": "NKNFWVNSBIXGLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3", "smiles": "CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C"}, {"compound_id": 3216462, "pref_name": "CYCLOHEXANAMINE, 4,4'-(1-METHYLETHYLIDENE)BIS-", "inchikey": "BDBZTOMUANOKRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30N2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h11-14H,3-10,16-17H2,1-2H3/t11-,12-,13-,14+", "smiles": "CC(C)(C1CCC(N)CC1)C1CCC(N)CC1"}, {"compound_id": 3443788, "pref_name": "N-(4-CHLOROPHENYL)-2-[6-(2-CHLOROBENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "GUIYCWVOJXPPDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14Cl2N2O3S/c23-14-6-8-15(9-7-14)25-20(27)12-26-18-10-5-13(11-19(18)30-22(26)29)21(28)16-3-1-2-4-17(16)24/h1-11H,12H2,(H,25,27)", "smiles": "Clc1ccc(NC(=O)CN2C(=O)Sc3cc(ccc23)C(=O)c4ccccc4Cl)cc1"}, {"compound_id": 3451989, "pref_name": "4-(5-METHYL-2-PHENYL-1H-INDOL-3-YL)-6-(4-CHLOROPHENYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-3-AMINE", "inchikey": "TVISVUPIKFYGRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20ClN5/c1-15-7-12-21-19(13-15)23(25(30-21)17-5-3-2-4-6-17)20-14-22(16-8-10-18(28)11-9-16)31-27-24(20)26(29)32-33-27/h2-14,30H,1H3,(H3,29,31,32,33)", "smiles": "Cc1ccc2[nH]c(c3ccccc3)c(c4cc(nc5[nH]nc(N)c45)c6ccc(Cl)cc6)c2c1"}, {"compound_id": 2320516, "pref_name": "EPRODISATE", "inchikey": "MGNVWUDMMXZUDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)", "smiles": "O=S(=O)(O)CCCS(=O)(=O)O"}, {"compound_id": 3435073, "pref_name": "N-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-2-HYDROXYCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "PNNNUHUHKIJMHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClF3NO3S/c14-8-5-6-10(9(7-8)13(15,16)17)18-22(20,21)12-4-2-1-3-11(12)19/h5-7,11-12,18-19H,1-4H2", "smiles": "OC1CCCCC1S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F"}, {"compound_id": 3429036, "pref_name": "7-PHENYL-5-O-TOLYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE ", "inchikey": "CWUGNRVNSPIEKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4/c1-13-7-5-6-10-15(13)16-11-23(14-8-3-2-4-9-14)19-17(16)18(20)21-12-22-19/h2-12H,1H3,(H2,20,21,22)", "smiles": "Cc1ccccc1c2cn(c3ccccc3)c4ncnc(N)c24"}, {"compound_id": 3453198, "pref_name": "3-{[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]METHYL}-5-(PYRIDIN-4-YL)-1,3,4-OXADIAZOLE-2(3H)THIONE", "inchikey": "ZQZAPTJBWYRREM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O2S/c1-25-17-5-3-2-4-16(17)23-12-10-22(11-13-23)14-24-19(27)26-18(21-24)15-6-8-20-9-7-15/h2-9H,10-14H2,1H3", "smiles": "COc1ccccc1N2CCN(CN3N=C(OC3=S)c4ccncc4)CC2"}, {"compound_id": 3219957, "pref_name": "1-BENZOYL-3,5-BIS(PERFLUOROHEXYL)PYRAZOLE", "inchikey": "IPYGQAQYTYRSSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H6F26N2O/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)8-6-9(50(49-8)10(51)7-4-2-1-3-5-7)12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h1-6H", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NN(C(=O)C2=CC=CC=C2)C(=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3251351, "pref_name": "6-CHLORO-5-ETHYL-1,3-DIHYDROINDOL-2-ONE", "inchikey": "LRZAPTDENMVNNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNO/c1-2-6-3-7-4-10(13)12-9(7)5-8(6)11/h3,5H,2,4H2,1H3,(H,12,13)", "smiles": "CCc1cc2CC(=Nc2cc1Cl)O"}, {"compound_id": 3460407, "pref_name": "(1S,2R,4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXAMIDE", "inchikey": "BMSAJSJGGFAPBJ-GPOJBZKASA-N", "inchi": "InChI=1S/C30H49NO2/c1-18-10-15-30(25(31)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,32H,9-17H2,1-7H3,(H2,31,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)N"}, {"compound_id": 3257693, "pref_name": "PHENOXYETHYL ISOBUTYRATE", "inchikey": "MJTPMXWJHPOWGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(C)C(=O)OCCOc1ccccc1"}, {"compound_id": 3241475, "pref_name": "2(3H)-BENZOTHIAZOLETHIONE, 3-METHYL-", "inchikey": "IRNRNPNZAKHEAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NS2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3", "smiles": "Cn1c(=S)sc2c1cccc2"}, {"compound_id": 3229132, "pref_name": "4,5-DIMETHOXY-1,3-DIMETHYLIMIDAZOLIDIN-2-ONE", "inchikey": "DFRGVMDKNSXRPF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14N2O3/c1-8-5(11-3)6(12-4)9(2)7(8)10/h5-6H,1-4H3", "smiles": "O=C1N(C)C(OC)C(OC)N1C"}, {"compound_id": 3205960, "pref_name": "BROMOSUCCINIC ACID", "inchikey": "QVRFHQHUSNMPMW-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5BrO3/c5-3(6)1-2-4(7)8/h1-2H2,(H,7,8)", "smiles": "O=C(Br)CCC(=O)O"}, {"compound_id": 3246117, "pref_name": "M-METHOXY-N-METHYLPHENETHYLAMINE", "inchikey": "MCGDBHZRFQKLBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-11-7-6-9-4-3-5-10(8-9)12-2/h3-5,8,11H,6-7H2,1-2H3", "smiles": "CNCCc1cc(OC)ccc1"}, {"compound_id": 3253293, "pref_name": "(1R)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-ENE-2-CARBOXYLIC ACID HYDROCHLORIDE", "inchikey": "KZIXZQUAHHPICK-XJRLSETOSA-N", "inchi": "InChI=1/C9H13NO2.ClH/c1-10-6-2-4-7(9(11)12)8(10)5-3-6;/h2,4,6-8H,3,5H2,1H3,(H,11,12);1H", "smiles": "Cl.O=C(O)C1C=CC2N(C)C1CC2"}, {"compound_id": 3244359, "pref_name": "PENT-4-EN-1-OL", "inchikey": "LQAVWYMTUMSFBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-2-3-4-5-6/h2,6H,1,3-5H2", "smiles": "OCCCC=C"}, {"compound_id": 3452456, "pref_name": "N-ISOPROPYL-6-ETHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "DFHDZYSNQDRMGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N5/c1-4-14-19-15(18-11(2)3)13-10-17-21(16(13)20-14)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H,18,19,20)", "smiles": "CCc1nc(NC(C)C)c2cnn(c3ccccc3)c2n1"}, {"compound_id": 3445483, "pref_name": "12'-HYDROXYISOSTRYCHNOBILINE", "inchikey": "AKCFIRYWUGECQV-KEQLWDECSA-N", "inchi": "InChI=1S/C40H50N4O3/c1-4-23-19-41-15-13-39-28-9-6-7-11-30(28)44-36(39)27(25(23)17-32(39)41)21-47-38(44)34-26-18-33-40(14-16-42(33)20-24(26)5-2)29-10-8-12-31(46)35(29)43(22(3)45)37(34)40/h6-12,23-27,32-34,36-38,46H,4-5,13-21H2,1-3H3/t23-,24-,25+,26+,27-,32+,33+,34-,36+,37+,38-,39-,40-/m1/s1", "smiles": "CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5CO[C@H]([C@@H]6[C@H]7C[C@@H]8N(CC[C@]89[C@H]6N(C(=O)C)c%10c(O)cccc9%10)C[C@H]7CC)N([C@H]35)c%11ccccc4%11"}, {"compound_id": 3220653, "pref_name": "A-METHOXYPHENOXYTOLUENE", "inchikey": "YDGFWBUHUUSSRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2/c1-15-11-12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,11H2,1H3", "smiles": "COCc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3215236, "pref_name": "DIPHENYL SELENIDE", "inchikey": "ORQWTLCYLDRDHK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10Se/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H", "smiles": "[Se](c1ccccc1)c2ccccc2"}, {"compound_id": 3243969, "pref_name": "BENZENESULFONAMIDE, 4-CHLORO-N-METHYL-3-NITRO-", "inchikey": "UMNGEAKUUOJPAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O4S/c1-9-15(13,14)5-2-3-6(8)7(4-5)10(11)12/h2-4,9H,1H3", "smiles": "CNS(=O)(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3259186, "pref_name": "N,N'-{[(4-METHYLBENZENE-1-SULFONYL)AZANEDIYL]DI(ETHANE-2,1-DIYL)}BIS(4-METHYLBENZENE-1-SULFONAMIDE)", "inchikey": "OCDIAWYQMCPHAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N3O6S3/c1-20-4-10-23(11-5-20)35(29,30)26-16-18-28(37(33,34)25-14-8-22(3)9-15-25)19-17-27-36(31,32)24-12-6-21(2)7-13-24/h4-15,26-27H,16-19H2,1-3H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)NCCN(CCNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3447443, "pref_name": "PENTOXAZONE", "inchikey": "JZPKLLLUDLHCEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3", "smiles": "CC(=C1OC(=O)N(C1=O)c2cc(OC3CCCC3)c(Cl)cc2F)C"}, {"compound_id": 3212401, "pref_name": "3,4-DIHYDRO-6-METHYL-2H-1-BENZOTHIOPYRAN-7-SULPHONYL CHLORIDE 1,1-DIOXIDE", "inchikey": "JSNJMRWCUWQHKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3", "smiles": "Cc1cc2c(cc1S(=O)(=O)Cl)S(=O)(=O)CCC2"}, {"compound_id": 3442345, "pref_name": "2,2,2-TRICHLORO-1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(4-FLUOROPHENOXY)ACETATE", "inchikey": "QPPVQBUUZDXRBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13Cl3FO6P/c1-19-23(18,20-2)11(12(13,14)15)22-10(17)7-21-9-5-3-8(16)4-6-9/h3-6,11H,7H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)cc1)C(Cl)(Cl)Cl"}, {"compound_id": 3241565, "pref_name": "(OCTYLPHENOXY)PROPANOL", "inchikey": "PMECRIMQQYWYTA-UHFFFAOYSA-N", "inchi": "InChI=1/C17H28O2/c1-3-5-6-7-8-9-12-15-13-10-11-14-16(15)19-17(18)4-2/h10-11,13-14,17-18H,3-9,12H2,1-2H3", "smiles": "OC(OC=1C=CC=CC1CCCCCCCC)CC"}, {"compound_id": 3233585, "pref_name": "4-HYDROXYBUTYL PROP-2-ENOATE", "inchikey": "NDWUBGAGUCISDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-2-7(9)10-6-4-3-5-8/h2,8H,1,3-6H2", "smiles": "OCCCCOC(=O)C=C"}, {"compound_id": 3237664, "pref_name": "IRON, [.MU.-[2-(HYDROXY-.KAPPA.O)-3-[[5-[[2-HYDROXY-4-(HYDROXY-.KAPPA.O)-5-[[2-(HYDROXY-.KAPPA.O)-3-NITRO-5-SULFOPHENYL]AZO-.KAPPA.N1]PHENYL]METHYL]-2-(HYDROXY-.KAPPA.O)-4-HYDROXYPHENYL]AZO-.KAPPA.N1]-5-NITROBENZENESULFONATO(6-)]]DI-", "inchikey": "CSKNPQXSHYOIEH-UHFFFAOYSA-H", "inchi": "InChI=1S/C25H18N6O16S2/c32-19-8-21(34)14(26-28-16-4-12(30(38)39)5-23(25(16)37)49(45,46)47)2-10(19)1-11-3-15(22(35)9-20(11)33)27-29-17-6-13(48(42,43)44)7-18(24(17)36)31(40)41/h2-9,32-37H,1H2,(H,42,43,44)(H,45,46,47)/b28-26+,29-27+", "smiles": "[Fe+++].[Fe+++].Oc1c(Cc2c(O)cc([O-])c(c2)N=Nc2cc(cc(c2[O-])S(=O)(=O)[O-])[N+](=O)[O-])cc(N=Nc2cc(cc(c2[O-])[N+](=O)[O-])S(=O)(=O)[O-])c([O-])c1"}, {"compound_id": 3199561, "pref_name": "3-CHLOROFURAN", "inchikey": "JPPBBGANXNRTBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClO/c5-4-1-2-6-3-4/h1-3H", "smiles": "Clc1cocc1"}, {"compound_id": 3213297, "pref_name": "BENZYL(CYCLOHEXYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "ZYUCLFWLUQAJEJ-UHFFFAOYSA-M", "inchi": "InChI=1/C15H24N.ClH/c1-16(2,15-11-7-4-8-12-15)13-14-9-5-3-6-10-14;/h3,5-6,9-10,15H,4,7-8,11-13H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+](C)(C)C2CCCCC2"}, {"compound_id": 2127329, "pref_name": "MERICITABINE", "inchikey": "MLESJYFEMSJZLZ-MAAOGQSESA-N", "inchi": "InChI=1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)/t11-,13-,16-,18-/m1/s1", "smiles": "CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C"}, {"compound_id": 2128414, "pref_name": "TEMPOL", "inchikey": "UZFMOKQJFYMBGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3", "smiles": "CC1(C)CC(O)CC(C)(C)N1[O]"}, {"compound_id": 3197558, "pref_name": "2-BROMO-1-[4-[(1-METHYLETHYL)THIO]PHENYL]PROPAN-1-ONE", "inchikey": "PHBMGVHJJJLLDG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15BrOS/c1-8(2)15-11-6-4-10(5-7-11)12(14)9(3)13/h4-9H,1-3H3", "smiles": "O=C(C1=CC=C(SC(C)C)C=C1)C(Br)C"}, {"compound_id": 3248868, "pref_name": "SODIUM 2-[4-HYDROXY-3-[(2-HYDROXY-1-NAPHTHYL)AZO]BENZOYL]BENZOATE", "inchikey": "LXFQNVHCAKSDFT-UHFFFAOYSA-M", "inchi": "InChI=1/C24H16N2O5.Na/c27-20-11-10-15(23(29)17-7-3-4-8-18(17)24(30)31)13-19(20)25-26-22-16-6-2-1-5-14(16)9-12-21(22)28;/h1-13,27-28H,(H,30,31);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=CC1C(=O)C2=CC=C(O)C(N=NC3=C(O)C=CC=4C=CC=CC43)=C2"}, {"compound_id": 3434178, "pref_name": "BUTYL 8-AMINO-7-BUTOXYPHENAZINE-1-CARBOXYLATE", "inchikey": "KSPYTEBPABYUKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O3/c1-3-5-10-26-19-13-18-17(12-15(19)22)24-20-14(8-7-9-16(20)23-18)21(25)27-11-6-4-2/h7-9,12-13H,3-6,10-11,22H2,1-2H3", "smiles": "CCCCOC(=O)c1cccc2nc3cc(OCCCC)c(N)cc3nc12"}, {"compound_id": 3195797, "pref_name": "N-PHENYL-P-ANISIDINE", "inchikey": "OBHGSIGHEBGGFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c1-15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11/h2-10,14H,1H3", "smiles": "COc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3457706, "pref_name": "6,8-DIIODO3-(3-NITROBENZYL)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "XLAJKCFZIBCFCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11I2N3O3/c1-9-19-15-13(6-11(17)7-14(15)18)16(22)20(9)8-10-3-2-4-12(5-10)21(23)24/h2-7H,8H2,1H3", "smiles": "CC1=Nc2c(I)cc(I)cc2C(=O)N1Cc3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3205867, "pref_name": "COPPER SULPHIDE", "inchikey": "BWFPGXWASODCHM-UHFFFAOYSA-N", "inchi": "InChI=1S/Cu.S", "smiles": "S=[Cu]"}, {"compound_id": 3433188, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(2-CHLORO-5-METHYLPHENOXY)ACETATE", "inchikey": "VNKALLUSEHQEAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClO6P/c1-9-5-6-11(14)12(7-9)19-8-13(15)20-10(2)21(16,17-3)18-4/h5-7,10H,8H2,1-4H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1cc(C)ccc1Cl"}, {"compound_id": 3196781, "pref_name": "BENZENESULFONIC ACID, 2-AMINO-4-METHYL-", "inchikey": "FJHGMUDVUAXUEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3S/c1-5-2-3-7(6(8)4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)", "smiles": "Cc1cc(N)c(cc1)S(=O)(=O)O"}, {"compound_id": 3197752, "pref_name": "3-PHENYLPROP-2-EN-1-YL BENZOATE", "inchikey": "UARVBDPGNUHYQT-JXMROGBWSA-N", "inchi": "InChI=1S/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2/b10-7+", "smiles": "O=C(OC/C=C/c1ccccc1)c2ccccc2"}, {"compound_id": 3443583, "pref_name": "6-(3-(3-CHLOROPHENYL)-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE", "inchikey": "QJKSJUZIESZRQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13ClN4O/c22-16-8-4-7-15(11-16)20-25-23-13-26(20)17-9-10-18-19(12-17)27-21(24-18)14-5-2-1-3-6-14/h1-13H", "smiles": "Clc1cccc(c1)c2nncn2c3ccc4nc(oc4c3)c5ccccc5"}, {"compound_id": 3440791, "pref_name": "CIS-(R)-3-CHLORO-3-METHYL-N-[1-(4-BROMOPHENYL)ETHYL]-CYCLOBUTANECARBOXAMIDE", "inchikey": "JBCJNLFVDSGTAE-UDZFHETQSA-N", "inchi": "InChI=1S/C14H17BrClNO/c1-9(10-3-5-12(15)6-4-10)17-13(18)11-7-14(2,16)8-11/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)/t9-,11-,14+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@H]1C[C@](C)(Cl)C1)c2ccc(Br)cc2"}, {"compound_id": 3228342, "pref_name": "2,2'-DIBROMOBIPHENYL", "inchikey": "DRKHIWKXLZCAKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H", "smiles": "BrC1=CC=CC=C1C1=CC=CC=C1Br;Brc1ccccc1c2ccccc2Br"}, {"compound_id": 3222637, "pref_name": "N-ETHYL-N-BUTYLAMINE", "inchikey": "QHCCDDQKNUYGNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N/c1-3-5-6-7-4-2/h7H,3-6H2,1-2H3", "smiles": "CCCCNCC"}, {"compound_id": 3428571, "pref_name": "DECANE", "inchikey": "DIOQZVSQGTUSAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCCCCCCC"}, {"compound_id": 3257567, "pref_name": "CHLORALOSE", "inchikey": "OJYGBLRPYBAHRT-IPQSZEQASA-N", "inchi": "InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1", "smiles": "OCC(O)[C@H]1OC2O[C@@H](O[C@@H]2[C@H]1O)C(Cl)(Cl)Cl"}, {"compound_id": 3205869, "pref_name": "OCTADECYL 3-(TRIDECYLTHIO)BUTYRATE", "inchikey": "TWFQLSGAOLZHLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C35H70O2S/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-37-35(36)33-34(3)38-32-30-28-26-24-22-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCC)CC(SCCCCCCCCCCCCC)C"}, {"compound_id": 3219142, "pref_name": "3-(2,6-DIBROMO-4-{2-[3,5-DIBROMO-4-(2-METHOXYETHOXY)PHENYL]PROPAN-2-YL}PHENOXY)PROPAN-1-OL", "inchikey": "UTMWVHZWNKBNKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24Br4O4/c1-21(2,13-9-15(22)19(16(23)10-13)28-6-4-5-26)14-11-17(24)20(18(25)12-14)29-8-7-27-3/h9-12,26H,4-8H2,1-3H3", "smiles": "COCCOc1c(Br)cc(cc1Br)C(C)(C)c1cc(Br)c(OCCCO)c(Br)c1"}, {"compound_id": 3458852, "pref_name": "2-METHYL-3-(1-THIA-3,4,9-TRIAZA-FLUOREN-2-YL)-THIAZOLIDIN-4-ONE", "inchikey": "KDSMIMWLNHLBFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4OS2/c1-7-17(10(18)6-19-7)13-16-15-11-8-4-2-3-5-9(8)14-12(11)20-13/h2-5,7H,6H2,1H3", "smiles": "CC1SCC(=O)N1c2nnc3c4ccccc4nc3s2"}, {"compound_id": 3196276, "pref_name": "BENZOYL CHLORIDE, 4-(HEXADECYLAMINO)-", "inchikey": "PTHLFCDJLPZHJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38ClNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-22-18-16-21(17-19-22)23(24)26/h16-19,25H,2-15,20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCNc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3221771, "pref_name": "2,3,5,6-TETRAMETHYLCYCLOHEXANE-1,4-DIAMINE", "inchikey": "JYKLTPIGDOBKIA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22N2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h5-10H,11-12H2,1-4H3", "smiles": "NC1C(C)C(C)C(N)C(C)C1C"}, {"compound_id": 3429030, "pref_name": "5-(3-METHOXY-PHENYL)-7-PHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YLAMINE ", "inchikey": "JSPJGKUIWGWCRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O/c1-24-15-9-5-6-13(10-15)16-11-23(14-7-3-2-4-8-14)19-17(16)18(20)21-12-22-19/h2-12H,1H3,(H2,20,21,22)", "smiles": "COc1cccc(c1)c2cn(c3ccccc3)c4ncnc(N)c24"}, {"compound_id": 3227891, "pref_name": "APORHEINE", "inchikey": "JCTYWRARKVGOBK-CQSZACIVSA-N", "smiles": "CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3"}, {"compound_id": 3235741, "pref_name": "COLCEMID", "inchikey": "NNJPGOLRFBJNIW-HNNXBMFYSA-N", "inchi": "InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1", "smiles": "CNC1CCc2c(c(OC)c(OC)c(OC)c2)c2ccc(OC)c(=O)cc12"}, {"compound_id": 3429159, "pref_name": "3-((R)-2-((R)-2-HYDROXY-2-(3-(THIOPHENE-2-SULFONAMIDO)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YL BUTANE-1-SULFONATE ", "inchikey": "QFALEVXDVYDQBL-DVECYGJZSA-N", "inchi": "InChI=1S/C27H33N3O6S3/c1-3-4-14-38(32,33)36-25-11-6-10-23-21(17-29-27(23)25)15-19(2)28-18-24(31)20-8-5-9-22(16-20)30-39(34,35)26-12-7-13-37-26/h5-13,16-17,19,24,28-31H,3-4,14-15,18H2,1-2H3/t19-,24+/m1/s1", "smiles": "CCCCS(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12"}, {"compound_id": 3200403, "pref_name": "CHRYSOMYCIN A", "inchikey": "OMDANBMKOUVKAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28O9/c1-6-13-9-16-20(18(10-13)34-4)15-11-19(35-5)22-17(29)8-7-14(21(22)23(15)37-27(16)32)24-26(31)28(3,33)25(30)12(2)36-24/h6-12,24-26,29-31,33H,1H2,2-5H3", "smiles": "CC1C(C(C(C(O1)c2ccc(c3c2c4c(cc3OC)c5c(cc(cc5OC)C=C)c(=O)o4)O)O)(C)O)O"}, {"compound_id": 3448460, "pref_name": "ISOPROPYL METHYL(METHYL(4-NITROPHENOXY)PHOSPHOROTHIOYL)CARBAMATE", "inchikey": "NMGDPCBMJFWMIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N2O5PS/c1-9(2)18-12(15)13(3)20(4,21)19-11-7-5-10(6-8-11)14(16)17/h5-9H,1-4H3", "smiles": "CC(C)OC(=O)N(C)P(=S)(C)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3254562, "pref_name": "1-(1,3-BENZODIOXOL-5-YL)-N-ETHYLPROPAN-2-AMINE HYDROCHLORIDE", "inchikey": "IBDIPBWIXJRJQM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO2.ClH/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11;/h4-5,7,9,13H,3,6,8H2,1-2H3;1H", "smiles": "Cl.CCNC(C)CC1=CC=C2OCOC2=C1"}, {"compound_id": 3439329, "pref_name": "(3-(1H-BENZO[D]IMIDAZOL-2-YL)-5-(2-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDINE-4-YL)METHANONE", "inchikey": "KPOFIERWTNDOMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N5O2/c28-20-8-4-1-5-15(20)19-13-18(21-24-16-6-2-3-7-17(16)25-21)26-27(19)22(29)14-9-11-23-12-10-14/h1-12,19,28H,13H2,(H,24,25)", "smiles": "Oc1ccccc1C2CC(=NN2C(=O)c3ccncc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3226117, "pref_name": "BIS(2-HYDROXYETHYL)METHYLOCTYLAMMONIUM TOLUENE-P-SULPHONATE", "inchikey": "YLHNNWUZOGHCSP-UHFFFAOYSA-M", "inchi": "InChI=1/C13H30NO2.C7H8O3S/c1-3-4-5-6-7-8-9-14(2,10-12-15)11-13-16;1-6-2-4-7(5-3-6)11(8,9)10/h15-16H,3-13H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "CCCCCCCC[N+](C)(CCO)CCO.Cc1ccc(cc1)S(=O)(=O)[O-]"}, {"compound_id": 3220932, "pref_name": "3-HYDROXY-METHYLANTIPYRINE", "inchikey": "JBJKAGOWIZGVTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c1-12-10(8-14)7-11(15)13(12)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3", "smiles": "Cn1c(cc(=O)n1c1ccccc1)CO"}, {"compound_id": 3210404, "pref_name": "BUTYL 2-METHYLBUTYRATE", "inchikey": "OTKQNSSMCDLVQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3", "smiles": "CCCCOC(=O)C(C)CC"}, {"compound_id": 3456699, "pref_name": "1,1,1-TRIFLUOROHEXADEC-3-YN-2-ONE", "inchikey": "FRAAFKLTGDFSIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(20)16(17,18)19/h2-12H2,1H3", "smiles": "CCCCCCCCCCCCC#CC(=O)C(F)(F)F"}, {"compound_id": 3450658, "pref_name": "1-[(6-CHLOROPYRIDIN-3-YL)METHYL]-4-METHYL-3-OXOPIPERAZIN-2-YLIDENECYANAMIDE", "inchikey": "GWNHITXDNISDIP-LFIBNONCSA-N", "inchi": "InChI=1S/C12H12ClN5O/c1-17-4-5-18(11(12(17)19)16-8-14)7-9-2-3-10(13)15-6-9/h2-3,6H,4-5,7H2,1H3/b16-11+", "smiles": "CN1CCN(Cc2ccc(Cl)nc2)\\C(=N\\C#N)\\C1=O"}, {"compound_id": 3218376, "pref_name": "TERT-BUTYLBENZOIC ACID", "inchikey": "ZDFKSZDMHJHQHS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-11(2,3)9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)", "smiles": "O=C(O)C=1C=CC=CC1C(C)(C)C"}, {"compound_id": 3230264, "pref_name": "2,3-DIDEHYDROSPARTEIN-4-ONE", "inchikey": "HQSKZPOVBDNEGN-MYZSUADSSA-N", "inchi": "InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12+,14-,15+/m0/s1", "smiles": "C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4"}, {"compound_id": 3427242, "pref_name": "N-(1-(3,5-DIMETHYLBENZOYL)CYCLOHEXYL)-4-ETHYLBENZAMIDE ", "inchikey": "MPAAOUUFYCEANT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO2/c1-4-19-8-10-20(11-9-19)23(27)25-24(12-6-5-7-13-24)22(26)21-15-17(2)14-18(3)16-21/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,25,27)", "smiles": "CCc1ccc(cc1)C(=O)NC2(CCCCC2)C(=O)c3cc(C)cc(C)c3"}, {"compound_id": 3436718, "pref_name": "2-N-ETHOXYPHTHALIMIDO-3,6,6-TRIPHENYL-3,3A-DIHYDRO-2HIMIDAZO[2,1-B]PYRAZOLO[3,4-D][1,3]THIAZOL-7(6H)-ONE", "inchikey": "XXLGLESIZOPZKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H25N5O4S/c40-30-25-18-10-11-19-26(25)31(41)39(30)43-21-20-37-27(22-12-4-1-5-13-22)28-29(36-37)38-32(42)34(35-33(38)44-28,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19,27-28H,20-21H2", "smiles": "O=C1N(OCCN2N=C3C(SC4=NC(C(=O)N34)(c5ccccc5)c6ccccc6)C2c7ccccc7)C(=O)c8ccccc18"}, {"compound_id": 3428528, "pref_name": "4-CHLORO-2-MERCAPTO-5-METHYL-N-(7-METHYL-THIENO[2,3-E][1,2,4]TRIAZOLO[4,3-C]PYRIMIDIN-3-YL)-BENZENESULFONAMIDE ", "inchikey": "RMRQBGAYOVPHPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN5O2S3/c1-7-3-11(10(24)4-9(7)16)26(22,23)20-15-19-18-14-13-12(8(2)5-25-13)17-6-21(14)15/h3-6,24H,1-2H3,(H,19,20)", "smiles": "Cc1cc(c(S)cc1Cl)S(=O)(=O)Nc2nnc3c4scc(C)c4ncn23"}, {"compound_id": 3236312, "pref_name": "4-(2-CYCLOHEXYL-2-PROPYL)CYCLOHEXAN-1-OL", "inchikey": "SOEDCPFFUZMBNX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h12-14,16H,3-11H2,1-2H3", "smiles": "OC1CCC(CC1)C(C)(C)C2CCCCC2"}, {"compound_id": 2321617, "pref_name": "OMEPRAZOLE SODIUM", "inchikey": "RYXPMWYHEBGTRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1", "smiles": "COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+]"}, {"compound_id": 2324153, "pref_name": "DINALBUPHINE SEBACATE", "inchikey": "ALOIOAGKUOQNID-ITCIXCFHSA-N", "inchi": "InChI=1S/C52H68N2O10/c55-35-19-21-51(59)39-27-33-15-17-37(45-43(33)49(51,47(35)63-45)23-25-53(39)29-31-9-7-10-31)61-41(57)13-5-3-1-2-4-6-14-42(58)62-38-18-16-34-28-40-52(60)22-20-36(56)48-50(52,44(34)46(38)64-48)24-26-54(40)30-32-11-8-12-32/h15-18,31-32,35-36,39-40,47-48,55-56,59-60H,1-14,19-30H2/t35-,36-,39+,40+,47-,48-,49-,50-,51+,52+/m0/s1", "smiles": "O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314"}, {"compound_id": 3447189, "pref_name": "5-(3-FLUOROPHENYL)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "GUVLMQZAXFGRER-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5FN2OS/c9-6-3-1-2-5(4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)", "smiles": "Fc1cccc(c1)c2oc(S)nn2"}, {"compound_id": 3258850, "pref_name": "2-CHLORO-5-NITROPHENOL", "inchikey": "BUMGQSCPTLELLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H", "smiles": "Oc1cc(ccc1Cl)[N+](=O)[O-]"}, {"compound_id": 3247512, "pref_name": "2-CYCLOHEXYLCYCLOHEXANOL", "inchikey": "YTWWBKKPWACPPB-UHFFFAOYNA-N", "inchi": "InChI=1S/C12H22O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h10-13H,1-9H2/t11-,12-/m1/s1", "smiles": "OC1CCCCC1C1CCCCC1"}, {"compound_id": 3220693, "pref_name": "(S)-GLYCIDYL TRITYL ETHER", "inchikey": "XFSXUCMYFWZRAF-NRFANRHFSA-N", "inchi": "InChI=1S/C22H20O2/c1-4-10-18(11-5-1)22(24-17-21-16-23-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/t21-/m0/s1", "smiles": "C1O[C@@H]1COC(c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3443983, "pref_name": 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"inchikey": "QKZJQIHBRCFDGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10S/c1-5-4-6(2)8-7(5)3/h4H,1-3H3", "smiles": "Cc1cc(C)c(C)s1"}, {"compound_id": 3249066, "pref_name": "PROSTAGLANDIN A2", "inchikey": "MYHXHCUNDDAEOZ-BMZFSJBMSA-N", "inchi": "InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4+,14-12+", "smiles": "CCCCCC(O)C=CC1C=CC(=O)C1CC=CCCCC(O)=O"}, {"compound_id": 3226403, "pref_name": "7-CHLORO-5-METHYL-2H-1,4-BENZOTHIAZIN-3(4H)-ONE", "inchikey": "CKRMHETZULBGOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClNOS/c1-5-2-6(10)3-7-9(5)11-8(12)4-13-7/h2-3H,4H2,1H3,(H,11,12)", "smiles": "Cc1cc(Cl)cc2c1NC(=O)CS2"}, {"compound_id": 2320342, "pref_name": "SODIUM GLYCEROPHOSPHATE", "inchikey": "ZFWBICOQSSBMLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7O6P.2Na/c4-1-3(5)2-9-10(6,7)8;;/h3H,1-2H2,(H2,6,7,8);;/q-2;2*+1", "smiles": "O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+]"}, {"compound_id": 3229794, "pref_name": "3-DECENOIC ACID", "inchikey": "CPVUNKGURQKKKX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)", "smiles": "O=C(O)CC=CCCCCCC"}, {"compound_id": 3256038, "pref_name": "N,N-DI-2-NAPHTHYL-P-PHENYLENEDIAMINE", "inchikey": "KCSOBOZCMQBPFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N2/c27-23-11-15-24(16-12-23)28(25-13-9-19-5-1-3-7-21(19)17-25)26-14-10-20-6-2-4-8-22(20)18-26/h1-18H,27H2", "smiles": "NC1=CC=C(C=C1)N(C1=CC2=CC=CC=C2C=C1)C1=CC2=CC=CC=C2C=C1"}, {"compound_id": 3447922, "pref_name": "N-BENZOYL-3-TERT-BUTYL-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "NLEIRNDQTIITJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H37N3O4/c1-7-35-17-15-22-13-14-25(21(2)19-22)36-18-16-32(27(33)23-11-9-8-10-12-23)28(34)24-20-26(29(3,4)5)30-31(24)6/h8-14,19-20H,7,15-18H2,1-6H3", "smiles": "CCOCCc1ccc(OCCN(C(=O)c2ccccc2)C(=O)c3cc(nn3C)C(C)(C)C)c(C)c1"}, {"compound_id": 3200881, "pref_name": "SPIROLIDE D", "inchikey": 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"InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)", "smiles": "Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O"}, {"compound_id": 3211977, "pref_name": "RUBROFUSARIN", "inchikey": "FPNKCZKRICBAKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3", "smiles": "CC1=CC(=O)C2=C(O1)C=C3C=C(C=C(C3=C2O)O)OC"}, {"compound_id": 3449868, "pref_name": "4-PHENYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "LNMQUUBLWHNBLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl3N4/c11-10(12,13)8-15-7(16-9(14)17-8)6-4-2-1-3-5-6/h1-5H,(H2,14,15,16,17)", "smiles": "Nc1nc(nc(n1)C(Cl)(Cl)Cl)c2ccccc2"}, {"compound_id": 2319283, "pref_name": "DEFERITAZOLE MAGNESIUM", "inchikey": "MVAWDZLMOYASSX-JPKZNVRTSA-L", "inchi": "InChI=1S/C18H25NO7S.Mg.H2O/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2;;/h3-5,20H,6-12H2,1-2H3,(H,21,22);;1H2/q;+2;/p-2/t18-;;/m1../s1", "smiles": "COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O.O[Mg+]"}, {"compound_id": 3221154, "pref_name": "BENZENEDIAZONIUM, 3-CHLORO-4-(DIMETHYLAMINO)-, TETRAFLUOROBORATE(1-)", "inchikey": "IDACRSRWLVEBGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN3/c1-12(2)8-4-3-6(11-10)5-7(8)9/h3-5H,1-2H3/q+1", "smiles": "F[B-](F)(F)F.CN(C)c1ccc(cc1Cl)[N+]#N"}, {"compound_id": 3448252, "pref_name": "HEPTYL 8-(1-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YL)ETHOXY)OCTANOATE", "inchikey": "CMYQYGNVRMQNQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H38Cl2N2O3/c1-2-3-4-7-11-18-33-26(31)12-9-6-5-8-10-17-32-25(20-30-16-15-29-21-30)23-14-13-22(27)19-24(23)28/h13-16,19,21,25H,2-12,17-18,20H2,1H3", "smiles": "CCCCCCCOC(=O)CCCCCCCOC(Cn1ccnc1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3215858, "pref_name": "1-(4,7-DIMETHYLPYRAZOLO[5,1-C][1,2,4]TRIAZIN-3-YL)ETHAN-1-ONE", "inchikey": "PQIOJSDFJAOESL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4O/c1-5-4-8-10-11-9(7(3)14)6(2)13(8)12-5/h4H,1-3H3", "smiles": "CC1=NN2C(=C(N=NC2=C1)C(=O)C)C"}, {"compound_id": 3194401, "pref_name": "4-AMINO-5-(ETHYLSULPHONYL)-2-METHOXYBENZONITRILE", "inchikey": "QIKUGMIMJGCHIN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12N2O3S/c1-3-16(13,14)10-4-7(6-11)9(15-2)5-8(10)12/h4-5H,3,12H2,1-2H3", "smiles": "N#CC=1C=C(C(N)=CC1OC)S(=O)(=O)CC"}, {"compound_id": 2320822, "pref_name": "TASISULAM SODIUM", "inchikey": "JCOHXVDKRMWUQP-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H6BrCl2NO3S2.Na/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14;/h1-5H,(H,15,16);/q;+1/p-1", "smiles": "O=C([N-]S(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl.[Na+]"}, {"compound_id": 3443178, "pref_name": "RAC-METHYL 4-(4-CHLOROPHENYL)-5-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "LTZLIPPPJDGWCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H40ClN3O3/c1-25-31(33(27-15-17-30(37)18-16-27)32(26(2)39-25)35(42)43-3)34(41)38-21-10-22-40-23-19-36(20-24-40,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-18,33,39H,10,19-24H2,1-3H3,(H,38,41)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(Cl)cc2)C(=O)NCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C"}, {"compound_id": 3259432, "pref_name": "2-ETHYL-2-(3-METHOXYPHENYL)BUTAN-1-AMINE", "inchikey": "STOZLJYPHYOFCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO/c1-4-13(5-2,10-14)11-7-6-8-12(9-11)15-3/h6-9H,4-5,10,14H2,1-3H3", "smiles": "CCC(CC)(CN)c1cccc(OC)c1"}, {"compound_id": 3456206, "pref_name": "3-METHYL-4-(METHYLTHIO)PHENYL DIMETHYLCARBAMATE", "inchikey": "JJPPEJSVLZELHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2S/c1-8-7-9(5-6-10(8)15-4)14-11(13)12(2)3/h5-7H,1-4H3", "smiles": "CSc1ccc(OC(=O)N(C)C)cc1C"}, {"compound_id": 3229053, "pref_name": "C.I. PIGMENT ORANGE 13", "inchikey": "YFIMMXDLMXFWGF-UDEUAJILSA-N", "inchi": "InChI=1S/C32H24Cl2N8O2/c1-19-29(31(43)41(39-19)23-9-5-3-6-10-23)37-35-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)36-38-30-20(2)40-42(32(30)44)24-11-7-4-8-12-24/h3-18,35-36H,1-2H3/b37-29+,38-30+", "smiles": "CC1=NN(C(=O)C1=NNc1ccc(cc1Cl)-c1ccc(NN=C2/C(C)=NN(C2=O)c2ccccc2)c(Cl)c1)c1ccccc1"}, {"compound_id": 3199656, "pref_name": "C13 ALCOHOL, 4 EO, 6 PO", "inchikey": "QPCIOIXIPSMDDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H80O11/c1-8-9-10-11-12-13-14-15-16-17-18-20-44-28-34(2)46-30-36(4)48-32-38(6)50-33-39(7)49-31-37(5)47-29-35(3)45-27-26-43-25-24-42-23-22-41-21-19-40/h34-40H,8-33H2,1-7H3", "smiles": "CCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3221218, "pref_name": "DISODIUM [[N,N'-ETHYLENEBIS[N-(CARBOXYMETHYL)GLYCINATO]](4-)-N,N',O,O',ON,ON']CUPRATE(2-)", "inchikey": "YJRSILSNAMSRFS-UHFFFAOYSA-J", "smiles": "[Na+].[Na+].[Cu+2].[O-]C(=O)CN(CCN(CC([O-])=O)C([O-])=O)CC([O-])=O"}, {"compound_id": 3236060, "pref_name": "N-CHLOROACETYL-L-TRYPTOPHAN", "inchikey": "PGTJUXHMJYBSBW-NSHDSACASA-N", "inchi": "InChI=1/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)", "smiles": "O=C(O)C(NC(=O)CCl)CC1=CNC=2C=CC=CC21"}, {"compound_id": 3210753, "pref_name": "METHYL PENT-3-ENOATE", "inchikey": "KJALUUCEMMPKAC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c1-3-4-5-6(7)8-2/h3-4H,5H2,1-2H3", "smiles": "O=C(OC)CC=CC"}, {"compound_id": 3433593, "pref_name": "ETHYL 2-(6-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "RZIUVNOTZFOSPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O4S2/c1-2-26-16(23)9-27-19-21-13-8-14(12(20)7-15(13)28-19)22-17(24)10-5-3-4-6-11(10)18(22)25/h7-8H,2-6,9H2,1H3", "smiles": "CCOC(=O)CSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2s1"}, {"compound_id": 3429210, "pref_name": "(E)-3-(3''-AMINO-4''-METHOXYPHENYL)-1-(3',4',5'-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "PGAJMSRLYVWIPH-FNORWQNLSA-N", "inchi": "InChI=1S/C19H21NO5/c1-22-16-8-6-12(9-14(16)20)5-7-15(21)13-10-17(23-2)19(25-4)18(11-13)24-3/h5-11H,20H2,1-4H3/b7-5+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N"}, {"compound_id": 3257149, "pref_name": "2-[2-(4,5-DIHYDRO-3-PHENYL-1H-PYRAZOL-1-YL)VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM CHLORIDE", "inchikey": "LREPJTVZWHYTSV-UHFFFAOYSA-M", "inchi": "InChI=1/C22H24N3.ClH/c1-22(2)18-11-7-8-12-20(18)24(3)21(22)14-16-25-15-13-19(23-25)17-9-5-4-6-10-17;/h4-12,14,16H,13,15H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].N1=C(C=2C=CC=CC2)CCN1C=CC3=[N+](C=4C=CC=CC4C3(C)C)C"}, {"compound_id": 3241020, "pref_name": "3,3'-(METHYLENEBIS(THIO))BISPROPIONIC ACID", "inchikey": "KAHUZKHNNDOJNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)", "smiles": "OC(=O)CCSCSCCC(=O)O"}, {"compound_id": 3193218, "pref_name": "STYRENE GLYCOL", "inchikey": "PWMWNFMRSKOCEY-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1", "smiles": "OCC(O)c1ccccc1"}, {"compound_id": 3193885, "pref_name": "4-BROMO-2,6-DICHLOROANILINE", "inchikey": "NPQBZKNXJZARBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrCl2N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2", "smiles": "Nc1c(Cl)cc(Br)cc1Cl"}, {"compound_id": 3438150, "pref_name": "3-NITROIMIDAZO[1,2-A]PYRIDINE-2-CARBOXAMIDE", "inchikey": "YBFBWGPGEAAJQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N4O3/c9-7(13)6-8(12(14)15)11-4-2-1-3-5(11)10-6/h1-4H,(H2,9,13)", "smiles": "NC(=O)c1nc2ccccn2c1[N+](=O)[O-]"}, {"compound_id": 3435753, "pref_name": "N-(3-CHLORO-4-METHOXYPHENYL)BENZAMIDE", "inchikey": "YCUAHMHSLXAEPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO2/c1-18-13-8-7-11(9-12(13)15)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)", "smiles": "COc1ccc(NC(=O)c2ccccc2)cc1Cl"}, {"compound_id": 3259413, "pref_name": "FURAFYLLINE", "inchikey": "KGQZGCIVHYLPBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)", "smiles": "CC1=NC2=C(N1)C(=O)N(C(=O)N2CC3=CC=CO3)C"}, {"compound_id": 3447001, "pref_name": "ALLYL N-[4-(4-AMINOPHENOXY)PHENYL]CARBAMATE", "inchikey": "QAVBJQCSQVLJDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-2-11-20-16(19)18-13-5-9-15(10-6-13)21-14-7-3-12(17)4-8-14/h2-10H,1,11,17H2,(H,18,19)", "smiles": "Nc1ccc(Oc2ccc(NC(=O)OCC=C)cc2)cc1"}, {"compound_id": 3226898, "pref_name": "[D-ASP3]MC-FR", "inchikey": "SLBUJXKVOVJXQZ-KUOJBGIXSA-N", "inchi": "InChI=1S/C51H70N10O12/c1-29(25-30(2)41(73-7)27-35-17-12-9-13-18-35)20-21-36-31(3)44(64)58-38(49(69)70)22-23-43(63)61(6)33(5)46(66)55-32(4)45(65)59-39(26-34-15-10-8-11-16-34)48(68)60-40(50(71)72)28-42(62)56-37(47(67)57-36)19-14-24-54-51(52)53/h8-13,15-18,20-21,25,30-32,36-41H,5,14,19,22-24,26-28H2,1-4,6-7H3,(H,55,66)(H,56,62)(H,57,67)(H,58,64)(H,59,65)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b21-20+,29-25+/t30-,31-,32+,36-,37-,38+,39-,40+,41-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3249039, "pref_name": "1-ETHYL-3,5-BIS(HYDROXYMETHYL)-1,3,5-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "VDFTZATURBOYAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O5/c1-2-8-5(13)9(3-11)7(15)10(4-12)6(8)14/h11-12H,2-4H2,1H3", "smiles": "CCn1c(=O)n(CO)c(=O)n(CO)c1=O"}, {"compound_id": 3442187, "pref_name": "2-(4-BROMOBENZYL)-8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "QXMIVVKCRYETHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19BrN4O4/c1-13-16-5-4-6-17(31-22-24-18(29-2)11-19(25-22)30-3)20(16)21(28)27(26-13)12-14-7-9-15(23)10-8-14/h4-11H,12H2,1-3H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(Cc4ccc(Br)cc4)C(=O)c23)C)n1"}, {"compound_id": 3442276, "pref_name": "3-(5-(ALLYLOXY)-4-CHLORO-2-FLUOROPHENYL)-7-METHYL-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(7H)-ONE", "inchikey": "JIOCCNFCDLBZGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClFN5O2/c1-3-4-23-12-6-11(10(16)5-9(12)15)21-14(22)8-7-17-20(2)13(8)18-19-21/h3,5-7H,1,4H2,2H3", "smiles": "Cn1ncc2C(=O)N(N=Nc12)c3cc(OCC=C)c(Cl)cc3F"}, {"compound_id": 3238094, "pref_name": "17-HYDROXY-3,6,9,12,15-PENTAOXAHEPTADECYL TETRADECANOATE", "inchikey": "LQBZLNXUBPHNNO-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3192841, "pref_name": "2,2',4,4',6,6'-HEXAMETHYLBENZOPHENONE", "inchikey": "SKMUIZHHMAPKIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O/c1-11-7-13(3)17(14(4)8-11)19(20)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3", "smiles": "Cc1cc(C)c(C(=O)c2c(C)cc(C)cc2C)c(C)c1"}, {"compound_id": 3199946, "pref_name": "PIPERAZINE SULFATE", "inchikey": "MYNIYCGOBKAQAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2.H2O4S/c1-2-6-4-3-5-1;1-5(2,3)4/h5-6H,1-4H2;(H2,1,2,3,4)", "smiles": "OS(O)(=O)=O.C1CNCCN1"}, {"compound_id": 3455568, "pref_name": "2-CHLORO-N-(2-METHOXYETHYL)-N-(1-PHENYLVINYL)ACETAMIDE", "inchikey": "XTWNBSVXARMVAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16ClNO2/c1-11(12-6-4-3-5-7-12)15(8-9-17-2)13(16)10-14/h3-7H,1,8-10H2,2H3", "smiles": "COCCN(C(=O)CCl)C(=C)c1ccccc1"}, {"compound_id": 3444122, "pref_name": "2-((4-(2-BENZYLIDENEHYDRAZINECARBONYL)PHENYL)CARBAMOYL)BENZOIC ACID", "inchikey": "BJKIUBSGPZHIMH-OEAKJJBVSA-N", "inchi": "InChI=1S/C22H17N3O4/c26-20(25-23-14-15-6-2-1-3-7-15)16-10-12-17(13-11-16)24-21(27)18-8-4-5-9-19(18)22(28)29/h1-14H,(H,24,27)(H,25,26)(H,28,29)/b23-14+", "smiles": "OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)C(=O)N\\N=C\\c3ccccc3"}, {"compound_id": 3197048, "pref_name": "[1-(2-ETHYLPHENYL)ETHYL](1-PHENYLETHYL)BENZENE", "inchikey": "VRJIEIJMFRIVPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-4-20-12-8-9-15-22(20)19(3)24-17-11-10-16-23(24)18(2)21-13-6-5-7-14-21/h5-19H,4H2,1-3H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2C(C=3C=CC=CC3CC)C)C"}, {"compound_id": 3249404, "pref_name": "5-HYDROXY-4-(((3-NITROPHENOXY)ACETYL)AMINO)NAPHTHALENE-1,7-DISULPHONIC ACID", "inchikey": "HGGGKLCVJHVTTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O11S2/c21-15-8-12(32(25,26)27)7-13-16(33(28,29)30)5-4-14(18(13)15)19-17(22)9-31-11-3-1-2-10(6-11)20(23)24/h1-8,21H,9H2,(H,19,22)(H,25,26,27)(H,28,29,30)", "smiles": "Oc1cc(cc2c1c(NC(=O)COc1cc(ccc1)[N+](=O)[O-])ccc2S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3452053, "pref_name": "1-{2,4-DIHYDROXY-5-[3-(3,4,5-TRIMETHOXYPHENYL)-2-PROPENOYL]PHENYL}-3-(3,4,5-TRIMETHOXYPHENYL)-2-PROPEN-1-ONE", "inchikey": "QMSOYQWPUQBWKV-FIFLTTCUSA-N", "inchi": "InChI=1S/C30H30O10/c1-35-25-11-17(12-26(36-2)29(25)39-5)7-9-21(31)19-15-20(24(34)16-23(19)33)22(32)10-8-18-13-27(37-3)30(40-6)28(14-18)38-4/h7-16,33-34H,1-6H3/b9-7+,10-8+", "smiles": "COc1cc(\\C=C\\C(=O)c2cc(C(=O)\\C=C\\c3cc(OC)c(OC)c(OC)c3)c(O)cc2O)cc(OC)c1OC"}, {"compound_id": 3232374, "pref_name": "ETHANONE, 1-[3,5-BIS(PHENYLMETHOXY)PHENYL]-", "inchikey": "KOJXGMJOTRYLBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20O3/c1-17(23)20-12-21(24-15-18-8-4-2-5-9-18)14-22(13-20)25-16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3", "smiles": "CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1"}, {"compound_id": 3218487, "pref_name": "6-NITRO-1H,3H-NAPHTHO(1,8-CD)PYRAN-1,3-DIONE", "inchikey": "LKOZHLXUWUBRDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5NO5/c14-11-7-3-1-2-6-9(13(16)17)5-4-8(10(6)7)12(15)18-11/h1-5H", "smiles": "[O-][N+](=O)c1ccc2C(=O)OC(=O)c3c2c1ccc3"}, {"compound_id": 3248125, "pref_name": "9,10-ANTHRACENEDIONE, 2-(1,1-DIMETHYLETHYL)-", "inchikey": "YTPSFXZMJKMUJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O2/c1-18(2,3)11-8-9-14-15(10-11)17(20)13-7-5-4-6-12(13)16(14)19/h4-10H,1-3H3", "smiles": "CC(C)(C)c1ccc2C(=O)c3c(cccc3)C(=O)c2c1"}, {"compound_id": 3236131, "pref_name": "ESTRA-1,3,5(10)-TRIENE-3,17BETA-DIOL 17-(10-UNDECENOATE)", "inchikey": "VJTIEHBTPQORML-GVGNIZHQSA-N", "inchi": "InChI=1S/C29H42O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h3,13,15,20,24-27,30H,1,4-12,14,16-19H2,2H3/t24-,25-,26+,27+,29-/m1/s1", "smiles": "CC12CCC3C(CCc4c3ccc(O)c4)C1CCC2OC(=O)CCCCCCCCC=C"}, {"compound_id": 3458583, "pref_name": "1-(2-HYDROXYETHOXY)-5-METHYL-6-(3-NITROPHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "MRMUTTUDIDYYNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O6S/c1-8-11(18)14-13(19)15(22-6-5-17)12(8)23-10-4-2-3-9(7-10)16(20)21/h2-4,7,17H,5-6H2,1H3,(H,14,18,19)", "smiles": "CC1=C(Sc2cccc(c2)[N+](=O)[O-])N(OCCO)C(=O)NC1=O"}, {"compound_id": 3449554, "pref_name": "2,2-DICHLORO-N-(1-(4-CHLOROPHENYL)ETHYL)-1-CYCLOPENTYLCYCLOPROPANECARBOXAMIDE", "inchikey": "FCBPAVBVTODMLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20Cl3NO/c1-11(12-6-8-14(18)9-7-12)21-15(22)16(10-17(16,19)20)13-4-2-3-5-13/h6-9,11,13H,2-5,10H2,1H3,(H,21,22)", "smiles": "CC(NC(=O)C1(CC1(Cl)Cl)C2CCCC2)c3ccc(Cl)cc3"}, {"compound_id": 3194692, "pref_name": "HEXYLCYCLOHEXANE", "inchikey": "QHWAQXOSHHKCFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24/c1-2-3-4-6-9-12-10-7-5-8-11-12/h12H,2-11H2,1H3", "smiles": "CCCCCCC1CCCCC1"}, {"compound_id": 3431776, "pref_name": "EPSILON-VINIFERIN", "inchikey": "FQWLMRXWKZGLFI-YVYUXZJTSA-N", "inchi": "InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1", "smiles": "Oc1ccc(\\C=C\\c2cc(O)cc3O[C@H]([C@H](c4cc(O)cc(O)c4)c23)c5ccc(O)cc5)cc1"}, {"compound_id": 3213920, "pref_name": "DIPHENYL TEREPHTHALATE", "inchikey": "HPGJOUYGWKFYQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O4/c21-19(23-17-7-3-1-4-8-17)15-11-13-16(14-12-15)20(22)24-18-9-5-2-6-10-18/h1-14H", "smiles": "O=C(Oc1ccccc1)c1ccc(cc1)C(=O)Oc1ccccc1"}, {"compound_id": 3456057, "pref_name": "(E)-2-(5-ISOPROPYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "HSLVOUCWBBCPMX-NTUHNPAUSA-N", "inchi": "InChI=1S/C10H14N4O3/c1-6(2)8-4-9(14-17-8)12-10(15)7(5-11)13-16-3/h6,8H,4H2,1-3H3,(H,12,14,15)/b13-7+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(C1)C(C)C"}, {"compound_id": 3456610, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(2-CHLOROPHENYL)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "BUQOFQPMQFUOOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN2OS/c1-13-12-24(19(25)18(13)14-8-4-5-9-15(14)22)21(2,3)20-23-16-10-6-7-11-17(16)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccccc4Cl"}, {"compound_id": 3251566, "pref_name": "DITETRADECYL HYDROGEN PHOSPHATE", "inchikey": "CYFHLEMYBPQRGN-UHFFFAOYSA-N", "inchi": "InChI=1/C28H59O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-33(29,30)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3,(H,29,30)", "smiles": "O=P(O)(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC"}, {"compound_id": 2319621, "pref_name": "AMENAMEVIR", "inchikey": "MNHNIVNAFBSLLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)", "smiles": "Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(=O)C1CCS(=O)(=O)CC1"}, {"compound_id": 3217722, "pref_name": "4-AMINOFOLIC ACID", "inchikey": "TVZGACDUOSZQKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)", "smiles": "C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N"}, {"compound_id": 3456279, "pref_name": "O-3,7-DIMETHYLOCT-6-ENYL O-ETHYL O-HYDROGEN PHOSPHOROTHIOATE", "inchikey": "BLFJLTHSGKINHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25O3PS/c1-5-14-16(13,17)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3,(H,13,17)", "smiles": "CCOP(=S)(O)OCCC(C)CCC=C(C)C"}, {"compound_id": 3218111, "pref_name": "1,4-DI-O-TOLYLPIPERAZINE", "inchikey": "JGAUYUXAWKINSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2/c1-15-7-3-5-9-17(15)19-11-13-20(14-12-19)18-10-6-4-8-16(18)2/h3-10H,11-14H2,1-2H3", "smiles": "Cc1c(cccc1)N1CCN(CC1)c1c(C)cccc1"}, {"compound_id": 3452359, "pref_name": "4-(BENZYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "PAGWNZNGOLOBCW-WQRHYEAKSA-N", "inchi": "InChI=1S/C17H11NO2/c19-16-10-15(18-11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)17(16)20/h1-11H/b18-11-", "smiles": "O=C1C=C(\\N=C/c2ccccc2)c3ccccc3C1=O"}, {"compound_id": 3240455, "pref_name": "2-AMINO-4-BROMOBENZOIC ACID", "inchikey": "BNNICQAVXPXQAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)", "smiles": "Nc1cc(Br)ccc1C(=O)O"}, {"compound_id": 3211342, "pref_name": "BENZENESULFONAMIDE, 2-METHYL-5-NITRO-N-PHENYL-", "inchikey": "YBHDHKAUAAYLDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O4S/c1-10-7-8-12(15(16)17)9-13(10)20(18,19)14-11-5-3-2-4-6-11/h2-9,14H,1H3", "smiles": "Cc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)Nc1ccccc1"}, {"compound_id": 3245817, "pref_name": "CUMENEDISULPHONIC ACID", "inchikey": "NZDMEVRRRUTNMT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O6S2/c1-6(2)7-4-3-5-8(16(10,11)12)9(7)17(13,14)15/h3-6H,1-2H3,(H,10,11,12)(H,13,14,15)", "smiles": "O=S(=O)(O)C=1C=CC=C(C1S(=O)(=O)O)C(C)C"}, {"compound_id": 3446165, "pref_name": "2-(N'-(4-CHLORO-BENZYLIDENE-HYDRAZINO)-3-(3-METHOXYPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "AROVSQIXRNDKDZ-OYKKKHCWSA-N", "inchi": "InChI=1S/C22H17ClN4O2/c1-29-18-6-4-5-17(13-18)27-21(28)19-7-2-3-8-20(19)25-22(27)26-24-14-15-9-11-16(23)12-10-15/h2-14H,1H3,(H,25,26)/b24-14-", "smiles": "COc1cccc(c1)N2C(=Nc3ccccc3C2=O)N\\N=C/c4ccc(Cl)cc4"}, {"compound_id": 3200862, "pref_name": "BUTANOIC ACID, 1-METHYL-1-(4-METHYL-3-CYCLOHEXEN-1-YL)ETHYL ESTER", "inchikey": "LWKWNIYBQLKBMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3", "smiles": "CCCC(=O)OC(C)(C)C1CCC(=CC1)C"}, {"compound_id": 2323965, "pref_name": "FOSFOMYCIN", "inchikey": "YMDXZJFXQJVXBF-STHAYSLISA-N", "inchi": "InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1", "smiles": "C[C@@H]1O[C@@H]1P(=O)(O)O"}, {"compound_id": 3447456, "pref_name": "(+/-)-2-NITROIMINO-1-(TETRAHYDRO-3-FURYL)METHYL-1,3-DIAZACYCLOHEPTANE", "inchikey": "OGRXVMVLDHCRLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N4O3/c15-14(16)12-10-11-4-1-2-5-13(10)7-9-3-6-17-8-9/h9H,1-8H2,(H,11,12)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCCCN1CC2CCOC2"}, {"compound_id": 3234697, "pref_name": "AZOBENZENE", "inchikey": "DMLAVOWQYNRWNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H", "smiles": "C1=CC=C(C=C1)N=NC1=CC=CC=C1"}, {"compound_id": 3231676, "pref_name": "TRANS-2,3-DIMETHYLOXIRANE", "inchikey": "PQXKWPLDPFFDJP-QWWZWVQMSA-N", "inchi": "InChI=1/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3", "smiles": "C[C@H]1O[C@@H]1C"}, {"compound_id": 3447101, "pref_name": "APTENIOL F", "inchikey": "PFTZPLKUKCNQPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O6/c1-24-17-12-13(7-10-18(20)21)6-9-16(17)25-15-5-3-2-4-14(15)8-11-19(22)23/h2-6,9,12H,7-8,10-11H2,1H3,(H,20,21)(H,22,23)", "smiles": "COc1cc(CCC(=O)O)ccc1Oc2ccccc2CCC(=O)O"}, {"compound_id": 3246795, "pref_name": "4-METHYLOCTYL 6-METHYLOCTYL PHTHALATE", "inchikey": "CHTDCFVLYHXJAA-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-5-7-14-22(4)16-13-20-30-26(28)24-18-11-10-17-23(24)25(27)29-19-12-8-9-15-21(3)6-2/h10-11,17-18,21-22H,5-9,12-16,19-20H2,1-4H3", "smiles": "O=C(OCCCCCC(C)CC)C=1C=CC=CC1C(=O)OCCCC(C)CCCC"}, {"compound_id": 3448286, "pref_name": "5-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-1,3,4-OXADIAZOLE-2-ONE", "inchikey": "HOGLDPOKUPTTQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN4O2/c1-3-4-5(9)6(13(2)12-4)7-10-11-8(14)15-7/h3H2,1-2H3,(H,11,14)", "smiles": "CCc1nn(C)c(C2=NNC(=O)O2)c1Cl"}, {"compound_id": 3227859, "pref_name": "PHOSPHONIUM, BUTYLTRIPHENYL-, BROMIDE", "inchikey": "IKWKJIWDLVYZIY-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H24P.BrH/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,2-3,19H2,1H3;1H/q+1;/p-1", "smiles": "[Br-].CCCC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3231397, "pref_name": "D-FRUCTOSE, 6-(DIHYDROGEN PHOSPHATE)", "inchikey": "BGWGXPAPYGQALX-ARQDHWQXSA-N", "inchi": "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1", "smiles": "C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O"}, {"compound_id": 3211999, "pref_name": "MOXASTINE", "inchikey": "BBIMHFSPNXQFAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO/c1-18(20-15-14-19(2)3,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3", "smiles": "CN(C)CCOC(C)(c1ccccc1)c1ccccc1"}, {"compound_id": 3196673, "pref_name": "BENZENE, 4-(1,1-DIMETHYLETHYL)-1,2-DIMETHYL-", "inchikey": "QRPPSTNABSMSCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18/c1-9-6-7-11(8-10(9)2)12(3,4)5/h6-8H,1-5H3", "smiles": "Cc1ccc(cc1C)C(C)(C)C"}, {"compound_id": 3453727, "pref_name": "S(-)-N-(7-CHLORO-5-METHOXY-2H-[1,2,4]THIADIAZOLO[2,3-A]PYRIMIDIN-2-YLIDENE)-2-(4-CHLOROPHENYL)-3-METHYLBUTANAMIDE", "inchikey": "GXOKKWYTRAPCDW-NNLSSIJJSA-N", "inchi": "InChI=1S/C17H16Cl2N4O2S/c1-9(2)14(10-4-6-11(18)7-5-10)15(24)21-17-22-16-20-13(25-3)8-12(19)23(16)26-17/h4-9,14H,1-3H3/b21-17-/t14-/m0/s1", "smiles": "COC1=NC2=N\\C(=N\\C(=O)[C@@H](C(C)C)c3ccc(Cl)cc3)\\SN2C(=C1)Cl"}, {"compound_id": 3446473, "pref_name": "2-(3'-ETHOXY-3,5-DIFLUOROBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "HHVLQUSSFINJKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16F2N2O3/c1-2-27-14-6-3-5-12(9-14)13-10-16(21)18(17(22)11-13)24-19-15(20(25)26)7-4-8-23-19/h3-11H,2H2,1H3,(H,23,24)(H,25,26)", "smiles": "CCOc1cccc(c1)c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2"}, {"compound_id": 3213042, "pref_name": "NICOTINAMIDE MONONUCLEOTIDE", "inchikey": "DAYLJWODMCOQEW-TURQNECASA-N", "inchi": "InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1", "smiles": "C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N"}, {"compound_id": 2127141, "pref_name": "LAPAQUISTAT ACETATE", "inchikey": "CMLUGNQVANVZHY-POURPWNDSA-N", "inchi": "InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27-,30-/m1/s1", "smiles": "COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC"}, {"compound_id": 3205371, "pref_name": "VR NERVE AGENT", "inchikey": "MNLAVFKVRUQAKW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H26NO2PS/c1-6-12(7-2)8-9-16-15(5,13)14-10-11(3)4/h11H,6-10H2,1-5H3", "smiles": "CCN(CC)CCSP(C)(=O)OCC(C)C"}, {"compound_id": 3256976, "pref_name": "4-[N-[2,4-DIBROMO-6-[(CYCLOHEXYLMETHYLAMINO)METHYL]PHENYL]CARBAMOYL]-3-METHOXYPHENYL ACETATE MONOHYDROCHLORIDE", "inchikey": "MJVBJZFHVCVMPR-UHFFFAOYSA-N", "inchi": "InChI=1/C24H28Br2N2O4.ClH/c1-15(29)32-19-9-10-20(22(13-19)31-3)24(30)27-23-16(11-17(25)12-21(23)26)14-28(2)18-7-5-4-6-8-18;/h9-13,18H,4-8,14H2,1-3H3,(H,27,30);1H", "smiles": "Cl.O=C(OC1=CC=C(C(=O)NC=2C(Br)=CC(Br)=CC2CN(C)C3CCCCC3)C(OC)=C1)C"}, {"compound_id": 3240223, "pref_name": "6-HYDROXYNICOTINIC ACID", "inchikey": "BLHCMGRVFXRYRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)", "smiles": "O=C(O)/C1=C/NC(=O)/C=C1"}, {"compound_id": 3250126, "pref_name": "PHTHALIC ACID, SODIUM SALT", "inchikey": "IZUPJOYPPLEPGM-UHFFFAOYSA-M", "inchi": "InChI=1/C8H6O4.Na/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1", "smiles": "[Na+].OC(=O)c1ccccc1C(=O)[O-]"}, {"compound_id": 3262355, "pref_name": "CINALUKAST", "inchikey": "BZMKNPGKXJAIDV-VAWYXSNFSA-N", "inchi": "InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+", "smiles": "CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O"}, {"compound_id": 3216041, "pref_name": "4-ACETYLPYRAZOLE", "inchikey": "KACZQOKEFKFNDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8)", "smiles": "CCOC(=O)c1c[nH]nc1"}, {"compound_id": 3239276, "pref_name": "D-PENICILLAMINE", "inchikey": "VVNCNSJFMMFHPL-VKHMYHEASA-N", "inchi": "InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1", "smiles": "CC(C)(S)[C@@H](N)C(O)=O"}, {"compound_id": 3197835, "pref_name": "2-MERCAPTOBENZIMIDAZOLE", "inchikey": "YHMYGUUIMTVXNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)", "smiles": "S=c1[nH]c2ccccc2[nH]1"}, {"compound_id": 3454683, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-(P-TOLYLOXYMETHYL)PHENYL)ACETAMIDE", "inchikey": "SHXNDXQIILHZQR-LVZFUZTISA-N", "inchi": "InChI=1S/C18H20N2O3/c1-13-8-10-15(11-9-13)23-12-14-6-4-5-7-16(14)17(20-22-3)18(21)19-2/h4-11H,12H2,1-3H3,(H,19,21)/b20-17+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(C)cc2"}, {"compound_id": 3242806, "pref_name": "TETRABROMO(TETRABROMOPHENYL)BENZENE", "inchikey": "HHYHNDNRLUQCEG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H2Br8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H", "smiles": "BrC=1C=C(C(Br)=C(Br)C1Br)C=2C=C(Br)C(Br)=C(Br)C2Br"}, {"compound_id": 3219094, "pref_name": "5-METHYLPYRIMIDINE-2,4,6-TRIAMINE", "inchikey": "PHSWNMAZTISHEE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9N5/c1-2-3(6)9-5(8)10-4(2)7/h1H3,(H6,6,7,8,9,10)", "smiles": "N=1C(=NC(N)=C(C1N)C)N"}, {"compound_id": 2319765, "pref_name": "UDONITRECTAG", "inchikey": "SEKGLVUAECPQQM-NHAYFPRASA-N", "inchi": "InChI=1S/C20H19NO5/c22-18-16-17(19(23)24)26-20(25-16)15(11-13-7-3-1-4-8-13)21(18)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12H2,(H,23,24)/t15-,16+,17+,20-/m1/s1", "smiles": "O=C(O)[C@H]1O[C@H]2O[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1"}, {"compound_id": 3445315, "pref_name": "5-((1-HYDROXY-2-METHYLPROPAN-2-YLAMINO)METHYLENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "IRKXPLZJBKISKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O4/c1-9(2,4-13)10-3-5-6(14)11-8(16)12-7(5)15/h3,10,13H,4H2,1-2H3,(H2,11,12,14,15,16)", "smiles": "CC(C)(CO)NC=C1C(=O)NC(=O)NC1=O"}, {"compound_id": 3429608, "pref_name": "PYRIDABEN", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3454043, "pref_name": "ETHYL 4-AMINO-3-PHENYL-2-(PHENYLIMINO)-2,3-DIHYDROTHIAZOLE-5-CARBOXYLATE", "inchikey": "ZBAXXYJPOZOKKM-ZZEZOPTASA-N", "inchi": "InChI=1S/C18H17N3O2S/c1-2-23-17(22)15-16(19)21(14-11-7-4-8-12-14)18(24-15)20-13-9-5-3-6-10-13/h3-12H,2,19H2,1H3/b20-18-", "smiles": "CCOC(=O)C1=C(N)N(\\C(=N\\c2ccccc2)\\S1)c3ccccc3"}, {"compound_id": 3447548, "pref_name": "3-((2-(METHOXYCARBONYL)HYDRAZONO)METHYL)-4-PHENYL-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "SWDHUSMPYFCFIC-KPKJPENVSA-N", "inchi": "InChI=1S/C11H10N4O4/c1-18-11(16)13-12-7-9-10(14-19-15(9)17)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,16)/b12-7+", "smiles": "COC(=O)N\\N=C\\c1c(no[n+]1[O-])c2ccccc2"}, {"compound_id": 3122903, "pref_name": "TRANIMILAST", "inchikey": "VCFBPAOSTLMYIV-SANMLTNESA-N", "inchi": "InChI=1S/C30H30Cl2F2N2O8S/c1-45(39,40)35-24-8-6-20(11-27(24)41-15-17-2-3-17)29(37)43-26(12-21-22(31)13-36(38)14-23(21)32)19-7-9-25(44-30(33)34)28(10-19)42-16-18-4-5-18/h6-11,13-14,17-18,26,30,35H,2-5,12,15-16H2,1H3/t26-/m0/s1", "smiles": "CS(=O)(=O)Nc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1"}, {"compound_id": 3427807, "pref_name": "RAC-5-ACETYL-N-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXAMIDE ", "inchikey": "SCZDZQFTMOOIDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H40N4O4/c1-25-32(27(3)41)34(28-15-17-31(18-16-28)40(43)44)33(26(2)38-25)35(42)37-21-10-22-39-23-19-36(20-24-39,29-11-6-4-7-12-29)30-13-8-5-9-14-30/h4-9,11-18,34,38H,10,19-24H2,1-3H3,(H,37,42)", "smiles": "CC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C"}, {"compound_id": 3197600, "pref_name": "CITRONELLAL", "inchikey": "NEHNMFOYXAPHSD-SNVBAGLBSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1", "smiles": "C[C@H](CCC=C(C)C)CC=O"}, {"compound_id": 3254468, "pref_name": "N-(3',4'-DICHLORO-5-FLUOROBIPHENYL-2-YL)ACETAMIDE", "inchikey": "AXJVTIXMCNXNFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2FNO/c1-8(19)18-14-5-3-10(17)7-11(14)9-2-4-12(15)13(16)6-9/h2-7H,1H3,(H,18,19)", "smiles": "CC(=O)Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1"}, {"compound_id": 3431814, "pref_name": "ERGOSTEROL", "inchikey": "DNVPQKQSNYMLRS-APGDWVJJSA-N", "inchi": "InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1", "smiles": "CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3248568, "pref_name": "2,5-DIMETHYLBENZYL ALCOHOL", "inchikey": "LEBQTCCCNMTXSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-7-3-4-8(2)9(5-7)6-10/h3-5,10H,6H2,1-2H3", "smiles": "Cc1cc(CO)c(C)cc1"}, {"compound_id": 3243179, "pref_name": "1-[(2-ETHYLHEXYL)AMINO]-4-[(3-METHOXYPROPYL)AMINO]ANTHRAQUINONE", "inchikey": "HNLGXHVPWQHLBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H34N2O3/c1-4-6-10-18(5-2)17-28-22-14-13-21(27-15-9-16-31-3)23-24(22)26(30)20-12-8-7-11-19(20)25(23)29/h7-8,11-14,18,27-28H,4-6,9-10,15-17H2,1-3H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NCCCOC)C13)NCC(CC)CCCC"}, {"compound_id": 3242946, "pref_name": "O-(4-HYDROXY-3-IODOPHENYL)-3-IODO-L-TYROSINE", "inchikey": "CPCJBZABTUOGNM-LBPRGKRZSA-N", "inchi": "InChI=1/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)", "smiles": "O=C(O)C(N)CC1=CC=C(OC2=CC=C(O)C(I)=C2)C(I)=C1"}, {"compound_id": 3453690, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-1-P-TOLYLETHYL OXIME", "inchikey": "MXONLJIZBLHSAL-GFUUNDCYSA-N", "inchi": "InChI=1S/C22H24N4O2/c1-16-9-11-18(12-10-16)17(2)28-24-15-19-7-5-6-8-20(19)21(25-27-4)22-23-13-14-26(22)3/h5-15,17H,1-4H3/b24-15+,25-21+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OC(C)c2ccc(C)cc2)\\c3nccn3C"}, {"compound_id": 3456562, "pref_name": "N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "YSFPDARVNXQRSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8ClF2N3OS/c16-9-6-4-8(5-7-9)14-20-21-15(23-14)19-13(22)12-10(17)2-1-3-11(12)18/h1-7H,(H,19,21,22)", "smiles": "Fc1cccc(F)c1C(=O)Nc2nnc(s2)c3ccc(Cl)cc3"}, {"compound_id": 3240575, "pref_name": "N,N'-BIS(HYDROXYMETHYL)THIOUREA", "inchikey": "ORGWCTHQVYSUNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O2S/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8)", "smiles": "OCNC(=S)NCO"}, {"compound_id": 3444175, "pref_name": "N-(5-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-HYDROXY-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)ETHANESULFONAMIDE", "inchikey": "LHLHERBXLSFPSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O3S/c1-2-22(20,21)18-14-11-4-3-5-12(15-16-8-9-17-15)10(11)6-7-13(14)19/h6-7,12,18-19H,2-5,8-9H2,1H3,(H,16,17)", "smiles": "CCS(=O)(=O)Nc1c(O)ccc2C(CCCc12)C3=NCCN3"}, {"compound_id": 3441659, "pref_name": "4-METHOXY-BENZENESULFONIC ACID 4-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER", "inchikey": "BEESNHRGCAVCCA-SUQWISEVSA-N", "inchi": "InChI=1S/C36H33ClO12S/c1-41-22-9-11-24(12-10-22)50(39,40)49-23-7-5-20(6-8-23)17-45-33-26-16-29-28(47-19-48-29)15-25(26)32(36(37)27(33)18-46-35(36)38)21-13-30(42-2)34(44-4)31(14-21)43-3/h5-16,27,32-33H,17-19H2,1-4H3/t27-,32-,33+,36-/m1/s1", "smiles": "COc1ccc(cc1)S(=O)(=O)Oc2ccc(CO[C@@H]3[C@H]4COC(=O)[C@]4(Cl)[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)cc2"}, {"compound_id": 3122916, "pref_name": "DENIFANSTAT", "inchikey": "BBGOSBDSLYHMRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N5O/c1-17-14-24(22-4-3-5-22)25(26-29-18(2)30-31-26)15-23(17)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20/h6-9,14-15,21-22H,3-5,10-13H2,1-2H3,(H,29,30,31)", "smiles": "Cc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1"}, {"compound_id": 3256642, "pref_name": "3-(2-{5-ACETAMIDO-4-[(E)-{4-[(4,6-BIS{[3-(DIETHYLAMINO)PROPYL]AMINO}-1,3,5-TRIAZIN-2-YL)AMINO]PHENYL}DIAZENYL]-2-(2-METHOXYETHOXY)PHENYL}HYDRAZINYLIDENE)-6-AMINO-4-OXO-3,4-DIHYDRONAPHTHALENE-2-SULFONIC ACID", "inchikey": "QEKQMTYQJQOLTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H60N14O7S/c1-7-57(8-2)21-11-19-46-42-50-43(47-20-12-22-58(9-3)10-4)52-44(51-42)49-32-15-17-33(18-16-32)53-54-36-28-38(65-24-23-64-6)37(27-35(36)48-29(5)59)55-56-40-39(66(61,62)63)25-30-13-14-31(45)26-34(30)41(40)60/h13-18,25-28,55H,7-12,19-24,45H2,1-6H3,(H,48,59)(H,61,62,63)(H3,46,47,49,50,51,52)", "smiles": "CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(cc2)N=Nc2cc(OCCOC)c(NN=C3C(=O)c4cc(N)ccc4C=C3S(O)(=O)=O)cc2NC(C)=O)n1"}, {"compound_id": 3219790, "pref_name": "P-FORMYLPHENYL METHACRYLATE", "inchikey": "NBKFKDJHUNQQKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O3/c1-8(2)11(13)14-10-5-3-9(7-12)4-6-10/h3-7H,1H2,2H3", "smiles": "CC(=C)C(=O)Oc1ccc(C=O)cc1"}, {"compound_id": 3247576, "pref_name": "TIPROSTANIDE", "inchikey": "DRWKZQHXBXCXEO-ONNUEXRDSA-N", "inchi": "InChI=1/C33H45NO6S/c1-3-4-12-21-33(2,39)23-41-31-27(28(35)22-29(31)36)15-10-5-6-11-16-30(37)40-26-19-17-25(18-20-26)34-32(38)24-13-8-7-9-14-24/h7-9,13-14,17-20,27,29,31,36,39H,3-6,10-12,15-16,21-23H2,1-2H3,(H,34,38)", "smiles": "O=C(OC1=CC=C(C=C1)NC(=O)C=2C=CC=CC2)CCCCCCC3C(=O)CC(O)C3SCC(O)(C)CCCCC"}, {"compound_id": 3230437, "pref_name": "BORIC ACID (H3BO3)", "inchikey": "KGBXLFKZBHKPEV-UHFFFAOYSA-N", "inchi": "InChI=1S/BH3O3/c2-1(3)4/h2-4H", "smiles": "CC1(C)C2CCC1(C)C(O)C2"}, {"compound_id": 3459623, "pref_name": "2-AMINO-4-[6-METHYL-2-PHENOXYQUINOLIN-3-YL]-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "KUZWOTXQXVSDBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N3O3/c1-27(2)13-21(31)24-22(14-27)33-25(29)19(15-28)23(24)18-12-16-8-6-7-11-20(16)30-26(18)32-17-9-4-3-5-10-17/h3-12,23H,13-14,29H2,1-2H3", "smiles": "CC1(C)CC2=C(C(C(=C(N)O2)C#N)c3cc4ccccc4nc3Oc5ccccc5)C(=O)C1"}, {"compound_id": 3225358, "pref_name": "2C-B-BZP", "inchikey": "OHXVYXBOJDDYJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19BrN2O2/c1-17-12-8-11(14)13(18-2)7-10(12)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3", "smiles": "COC1=CC(=C(C=C1CN2CCNCC2)OC)Br"}, {"compound_id": 3197971, "pref_name": "(Z)-9-TETRADECENAL", "inchikey": "ANJAOCICJSRZSR-WAYWQWQTSA-N", "inchi": "InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3/b6-5-", "smiles": "CCCC/C=CCCCCCCCC=O"}, {"compound_id": 3431552, "pref_name": "4-CHLORO-2-(4-CHLOROPHENYLCARBAMOYL)PHENYL PENTYLCARBAMATE ", "inchikey": "CKWSPHAZLCVLMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20Cl2N2O3/c1-2-3-4-11-22-19(25)26-17-10-7-14(21)12-16(17)18(24)23-15-8-5-13(20)6-9-15/h5-10,12H,2-4,11H2,1H3,(H,22,25)(H,23,24)", "smiles": "CCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3200897, "pref_name": "ETHYLENE SULFIDE", "inchikey": "VOVUARRWDCVURC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4S/c1-2-3-1/h1-2H2", "smiles": "C1CS1"}, {"compound_id": 2123630, "pref_name": "DESONIDE", "inchikey": "WBGKWQHBNHJJPZ-LECWWXJVSA-N", "inchi": "InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1"}, {"compound_id": 3431296, "pref_name": "(+)-(4AR,10BR)-4-PROPYL-3,4,4A,5,6,10B-HEXAHYDRO-2H-NAPHTHO[1,2-B][1,4]OXAZINE-9-CARBOXAMIDE ", "inchikey": "XKTRZPQOQOCNJU-HUUCEWRRSA-N", "inchi": "InChI=1S/C16H22N2O2/c1-2-7-18-8-9-20-15-13-10-12(16(17)19)4-3-11(13)5-6-14(15)18/h3-4,10,14-15H,2,5-9H2,1H3,(H2,17,19)/t14-,15-/m1/s1", "smiles": "CCCN1CCO[C@H]2[C@H]1CCc3ccc(cc23)C(=O)N"}, {"compound_id": 3431377, "pref_name": "6-(4-FLUOROPHENYL)-2-(2-MORPHOLINOETHYLAMINO)-4-(2-PROPOXYETHYL)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "APWGYFBRSNHSOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30FN5O3/c1-2-14-32-17-13-30-23-21(8-7-20(28-23)18-3-5-19(25)6-4-18)27-22(24(30)31)26-9-10-29-11-15-33-16-12-29/h3-8H,2,9-17H2,1H3,(H,26,27)", "smiles": "CCCOCCN1C(=O)C(=Nc2ccc(nc12)c3ccc(F)cc3)NCCN4CCOCC4"}, {"compound_id": 3236403, "pref_name": "OCTAPHENYLTETRASILOXANE-1,7-DIOL", "inchikey": "ODCVZHDUAQFKHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H42O5Si4/c49-54(41-25-9-1-10-26-41,42-27-11-2-12-28-42)51-56(45-33-17-5-18-34-45,46-35-19-6-20-36-46)53-57(47-37-21-7-22-38-47,48-39-23-8-24-40-48)52-55(50,43-29-13-3-14-30-43)44-31-15-4-16-32-44/h1-40,49-50H", "smiles": "O[Si](O[Si](O[Si](O[Si](O)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1;O[Si](O[Si](O[Si](O[Si](O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3206239, "pref_name": "BENZENE, 1-CHLORO-3-IODO-", "inchikey": "JMLWXCJXOYDXRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClI/c7-5-2-1-3-6(8)4-5/h1-4H", "smiles": 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"InChI=1/C26H18N4O12S2.4Na/c31-21-7-3-13(9-19(21)25(33)34)27-29-15-1-5-17(23(11-15)43(37,38)39)18-6-2-16(12-24(18)44(40,41)42)30-28-14-4-8-22(32)20(10-14)26(35)36;;;;/h1-12,31-32H,(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(C3=CC=C(N=NC4=CC=C(O)C(=C4)C(=O)[O-])C=C3S(=O)(=O)[O-])=C(C2)S(=O)(=O)[O-])=CC=C1O"}, {"compound_id": 3228072, "pref_name": "3,7-DIMETHYLOCTYL ETHYL OXALATE", "inchikey": "CKMYZVFRXOQCPF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O4/c1-5-17-13(15)14(16)18-10-9-12(4)8-6-7-11(2)3/h11-12H,5-10H2,1-4H3", "smiles": "O=C(OCC)C(=O)OCCC(C)CCCC(C)C"}, {"compound_id": 3441492, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(2,4-DICHLORO-5-FLUOROPHENYL)-1,3,4-THIADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "XGEZCVULTBUPPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl3FN4O2S/c1-17(2,3)25-16(26)14(20)12(6-22-25)27-7-13-23-24-15(28-13)8-4-11(21)10(19)5-9(8)18/h4-6H,7H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2nnc(s2)c3cc(F)c(Cl)cc3Cl"}, {"compound_id": 3435977, "pref_name": "1-(3-BROMOPHENYL)-3-(2-(DIETHYLAMINO)-6-METHYLPYRIMIDIN-4-YL)THIOUREA", "inchikey": "RSPCTNSOBBGJSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20BrN5S/c1-4-22(5-2)15-18-11(3)9-14(20-15)21-16(23)19-13-8-6-7-12(17)10-13/h6-10H,4-5H2,1-3H3,(H2,18,19,20,21,23)", "smiles": "CCN(CC)c1nc(C)cc(NC(=S)Nc2cccc(Br)c2)n1"}, {"compound_id": 3459812, "pref_name": "6-(3-METHOXYPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "FTLOLAVUALDOPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O3S/c1-23-14-4-2-3-12(9-14)16-10-15(18-17(24)19-16)11-5-7-13(8-6-11)20(21)22/h2-9,16H,10H2,1H3,(H,19,24)", "smiles": "COc1cccc(c1)C2CC(=NC(=S)N2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3253227, "pref_name": "1-(OCTAHYDRO-3,5,5-TRIMETHYL-2-NAPHTHYL)PROPAN-1-ONE", "inchikey": "CJZNQYNYXSLJAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-5-15(17)13-10-12-7-6-8-16(3,4)14(12)9-11(13)2/h6-7,11-14H,5,8-10H2,1-4H3", "smiles": "CCC(=O)C1CC2C=CCC(C)(C)C2CC1C"}, {"compound_id": 3443673, "pref_name": "6-BUTYL-3-(2-(PIPERIDIN-1-YL)ETHYL)BENZO[D]THIAZOL-2(3H)-ONE", "inchikey": "CDRXSIQDZFMEGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N2OS/c1-2-3-7-15-8-9-16-17(14-15)22-18(21)20(16)13-12-19-10-5-4-6-11-19/h8-9,14H,2-7,10-13H2,1H3", "smiles": "CCCCc1ccc2N(CCN3CCCCC3)C(=O)Sc2c1"}, {"compound_id": 3450860, "pref_name": "N-(4-(4-CYANOPHENOXY)BENZYL)-3-ETHYL-1-METHYL-N-PIVALOYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UDFBZSBAPLQMKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N4O3/c1-6-20-15-23(29(5)28-20)24(31)30(25(32)26(2,3)4)17-19-9-13-22(14-10-19)33-21-11-7-18(16-27)8-12-21/h7-15H,6,17H2,1-5H3", "smiles": "CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C(C)(C)C)n(C)n1"}, {"compound_id": 3455758, "pref_name": "(Z)-2-(PHENYLMETHYLENE)-4,6-DIETHOXY-3(2H)-BENZOFURANONE", "inchikey": "AYQOGMSCGZFXMT-YVLHZVERSA-N", "inchi": "InChI=1S/C19H18O4/c1-3-21-14-11-15(22-4-2)18-16(12-14)23-17(19(18)20)10-13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3/b17-10-", "smiles": "CCOc1cc(OCC)c2C(=O)\\C(=C\\c3ccccc3)\\Oc2c1"}, {"compound_id": 3220492, "pref_name": "2-METHYL-3-OXOPROPANOIC ACID", "inchikey": "VOKUMXABRRXHAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)", "smiles": "CC(C=O)C(O)=O"}, {"compound_id": 3252937, "pref_name": "OXFENICINE", "inchikey": "LJCWONGJFPCTTL-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1", "smiles": "N[C@H](C(=O)O)c1ccc(O)cc1"}, {"compound_id": 3231208, "pref_name": "ALPHA-L-RHAMNOSE", "inchikey": "SHZGCJCMOBCMKK-HGVZOGFYSA-N", "inchi": "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@H](O)O1)O)O)O"}, {"compound_id": 3433293, "pref_name": "DIETHYL(3-FLUOROBENZAMIDO)(PHENYL)METHYLPHOSPHONATE", "inchikey": "KNFGCORLPMMOCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21FNO4P/c1-3-23-25(22,24-4-2)18(14-9-6-5-7-10-14)20-17(21)15-11-8-12-16(19)13-15/h5-13,18H,3-4H2,1-2H3,(H,20,21)", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cccc(F)c1)c2ccccc2"}, {"compound_id": 3429413, "pref_name": "1,2-BIS(3-CHLOROPHENYL)-5-HYDROXY-3-OXO-N-(4-(TRIFLUOROMETHYL)PHENYL)-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBOXAMIDE ", "inchikey": "RKBKRQYNJVYJHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14Cl2F3N3O3/c24-14-3-1-5-17(11-14)30-21(33)19(22(34)31(30)18-6-2-4-15(25)12-18)20(32)29-16-9-7-13(8-10-16)23(26,27)28/h1-12,33H,(H,29,32)", "smiles": "OC1=C(C(=O)Nc2ccc(cc2)C(F)(F)F)C(=O)N(N1c3cccc(Cl)c3)c4cccc(Cl)c4"}, {"compound_id": 3444178, "pref_name": "N-(5-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-HYDROXY-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)BENZENESULFONAMIDE", "inchikey": "OISWPUOQBBLOJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O3S/c23-17-10-9-14-15(7-4-8-16(14)19-20-11-12-21-19)18(17)22-26(24,25)13-5-2-1-3-6-13/h1-3,5-6,9-10,16,22-23H,4,7-8,11-12H2,(H,20,21)", "smiles": "Oc1ccc2C(CCCc2c1NS(=O)(=O)c3ccccc3)C4=NCCN4"}, {"compound_id": 3242840, "pref_name": "2-BROMO-1-(4-FLUOROPHENYL)ETHAN-1-ONE", "inchikey": "ZJFWCELATJMDNO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6BrFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2", "smiles": "O=C(C1=CC=C(F)C=C1)CBr"}, {"compound_id": 3249649, "pref_name": "(R)-1-(4-METHOXYPHENYL)PROPAN-2-AMINE", "inchikey": "NEGYEDYHPHMHGK-MRVPVSSYSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3/t8-/m1/s1", "smiles": "C[C@H](Cc1ccc(cc1)OC)N"}, {"compound_id": 3429261, "pref_name": "4-(4-(BUT-2-YNYLOXY)PHENYLSULFONYL)-N-HYDROXYTHIOMORPHOLINE-3-CARBOXAMIDE ", "inchikey": "KQEHQRICYJKJLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O5S2/c1-2-3-9-22-12-4-6-13(7-5-12)24(20,21)17-8-10-23-11-14(17)15(18)16-19/h4-7,14,19H,8-11H2,1H3,(H,16,18)", "smiles": "CC#CCOc1ccc(cc1)S(=O)(=O)N2CCSCC2C(=O)NO"}, {"compound_id": 3249980, "pref_name": "(8Z,11Z,14Z)-8,11,14-EICOSATRIENOIC ACID", "inchikey": "HOBAELRKJCKHQD-QNEBEIHSSA-N", "inchi": "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-", "smiles": "CCCCCC=CCC=CCC=CCCCCCCC(=O)O"}, {"compound_id": 3234336, "pref_name": "PYRIDINE-2,6-DICARBONYL DICHLORIDE", "inchikey": "GWHOGODUVLQCEB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3Cl2NO2/c8-6(11)4-2-1-3-5(10-4)7(9)12/h1-3H", "smiles": "O=C(Cl)C=1N=C(C=CC1)C(=O)Cl"}, {"compound_id": 3201177, "pref_name": "3-NITROPROPIONIC ACID", "inchikey": "WBLZUCOIBUDNBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)", "smiles": "OC(=O)CC[N+](=O)[O-]"}, {"compound_id": 3437858, "pref_name": "1-(4-BROMOPHENYL)-4-(4-METHYLPIPERAZIN-1-YL)PHTHALAZINE", "inchikey": "LZYGFQUQJLFFSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19BrN4/c1-23-10-12-24(13-11-23)19-17-5-3-2-4-16(17)18(21-22-19)14-6-8-15(20)9-7-14/h2-9H,10-13H2,1H3", "smiles": "CN1CCN(CC1)c2nnc(c3ccc(Br)cc3)c4ccccc24"}, {"compound_id": 3427218, "pref_name": "ATHRAQUINONES A", "inchikey": "RGCKGOZRHPZPFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H", "smiles": "Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O"}, {"compound_id": 3253116, "pref_name": "BROMOTRICHLOROMETHANE", "inchikey": "XNNQFQFUQLJSQT-UHFFFAOYSA-N", "inchi": "InChI=1S/CBrCl3/c2-1(3,4)5", "smiles": "ClC(Cl)(Cl)Br"}, {"compound_id": 3251050, "pref_name": "ETHYL (ETHYLTHIO)METHYL SULPHOXIDE", "inchikey": "NWBCRWCKZUXDNV-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12OS2/c1-3-7-5-8(6)4-2/h3-5H2,1-2H3", "smiles": "O=S(CSCC)CC"}, {"compound_id": 3247637, "pref_name": "CHANGED TO CHANGED TO", "inchikey": "XWRBMHSLXKNRJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2", "smiles": "C=CC1=CC=CC=[N+]1[O-]"}, {"compound_id": 3196112, "pref_name": "2-ETHYLHEXYL HYDROGEN 3,3'-[(PHENYLMETHYLENE)BIS(THIO)]DIPROPIONATE", "inchikey": "UTNCBRGYRRXBLM-UHFFFAOYSA-N", "inchi": "InChI=1/C21H32O4S2/c1-3-5-9-17(4-2)16-25-20(24)13-15-27-21(26-14-12-19(22)23)18-10-7-6-8-11-18/h6-8,10-11,17,21H,3-5,9,12-16H2,1-2H3,(H,22,23)", "smiles": "O=C(O)CCSC(SCCC(=O)OCC(CC)CCCC)C=1C=CC=CC1"}, {"compound_id": 3260791, "pref_name": "NORALFENTANIL", "inchikey": "ULOZGJWEIWAWML-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O2/c1-3-15(19)18(14-7-5-4-6-8-14)16(13-20-2)9-11-17-12-10-16/h4-8,17H,3,9-13H2,1-2H3", "smiles": "CCC(=O)N(C1=CC=CC=C1)C2(CCNCC2)COC"}, {"compound_id": 3248095, "pref_name": "METHYL (9Z,12E)-OCTADECA-9,12-DIENOATE", "inchikey": "WTTJVINHCBCLGX-LFOHPMNASA-N", "inchi": "InChI=1/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3", "smiles": "CCCCCC=CCC=C/CCCCCCCC(=O)OC"}, {"compound_id": 3246516, "pref_name": "DL-4-HYDROXYPHENYLLACTIC ACID", "inchikey": "JVGVDSSUAVXRDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)", "smiles": "C1=CC(=CC=C1CC(C(=O)O)O)O"}, {"compound_id": 3224744, "pref_name": "4-METHYL-N-(PHENYLCARBAMOYL)BENZENESULFONAMIDE", "inchikey": "BBQLCKFJEDETJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O3S/c1-11-7-9-13(10-8-11)20(18,19)16-14(17)15-12-5-3-2-4-6-12/h2-10H,1H3,(H2,15,16,17)", "smiles": "Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc1ccccc1"}, {"compound_id": 3213130, "pref_name": "4-AMINOPENTAN-1-OL", "inchikey": "JAXJUENAJXWFBX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13NO/c1-5(6)3-2-4-7/h5,7H,2-4,6H2,1H3", "smiles": "OCCCC(N)C"}, {"compound_id": 3229541, "pref_name": "BUTYLBENZENE", "inchikey": "OCKPCBLVNKHBMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3", "smiles": "CCCCc1ccccc1"}, {"compound_id": 3438041, "pref_name": "4-(2,4-DICHLOROPHENYL)-6-OXO-2-(3-PHENYLPROPYLTHIO)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "FRXFZJDJOQMJHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl2N3OS/c21-14-8-9-15(17(22)11-14)18-16(12-23)19(26)25-20(24-18)27-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,24,25,26)", "smiles": "Clc1ccc(C2=C(C#N)C(=O)NC(=N2)SCCCc3ccccc3)c(Cl)c1"}, {"compound_id": 3237766, "pref_name": "2-BROMO-1-ETHANOL", "inchikey": "LDLCZOVUSADOIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2", "smiles": "OCCBr"}, {"compound_id": 3459559, "pref_name": "6-(4-NITROPHENYL)-5H-PYRROLO[3,4-B]PYRAZINE-5,7(6H)-DIONE", "inchikey": "ZYDGXFXBTQZJCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6N4O4/c17-11-9-10(14-6-5-13-9)12(18)15(11)7-1-3-8(4-2-7)16(19)20/h1-6H", "smiles": "[O-][N+](=O)c1ccc(cc1)N2C(=O)c3nccnc3C2=O"}, {"compound_id": 3218638, "pref_name": "2-BUTENOIC ACID, 3-METHYL-, ETHYL ESTER", "inchikey": "UTXVCHVLDOLVPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3", "smiles": "CCOC(=O)C=C(C)C"}, {"compound_id": 3194994, "pref_name": "[(1S,2R,7AR)-HEXAHYDRO-2-HYDROXY-1H-PYRROLIZIN-1-YL]METHYL (2Z)-2-METHYL-2-BUTENOATE (MACROPHYLLIN)", "inchikey": "LVZCTOQMFLAKLI-CSZIUDOQSA-N", "inchi": "InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12+/m1/s1", "smiles": "C/C=C(/C)C(=O)OC[C@@H]1[C@H]2CCCN2C[C@@H]1O"}, {"compound_id": 3213112, "pref_name": "2,3-DIHYDRO-6-NITROIMIDAZO(2,1-B)BENZOTHIAZOLE", "inchikey": "VCOKDIGXZMLYQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N3O2S/c13-12(14)6-1-2-8-7(5-6)11-4-3-10-9(11)15-8/h1-2,5H,3-4H2", "smiles": "[O-][N+](=O)c1cc2c(sc3=NCCn23)cc1"}, {"compound_id": 3247776, "pref_name": "PIPERAZINE, 1,4-DIETHYL-", "inchikey": "DDPRYTUJYNYJKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2/c1-3-9-5-7-10(4-2)8-6-9/h3-8H2,1-2H3", "smiles": "CC[NH+]1CC[NH+](CC)CC1"}, {"compound_id": 3436722, "pref_name": "4-(4-CHLOROPHENYL)-2-(N-ETHOXYPHTHALIMIDOAMINO)-7,7-DIPHENYLIMIDAZO[2',1':2,3][1,3]THIAZOLO[4,5-D]PYRIMIDIN-8(7H)-ONE", "inchikey": "SMFGDASKEZNSGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H23ClN6O4S/c36-24-17-15-21(16-18-24)27-28-29(39-33(38-27)37-19-20-46-42-30(43)25-13-7-8-14-26(25)31(42)44)41-32(45)35(40-34(41)47-28,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18H,19-20H2,(H,37,38,39)", "smiles": "Clc1ccc(cc1)c2nc(NCCON3C(=O)c4ccccc4C3=O)nc5N6C(=NC(C6=O)(c7ccccc7)c8ccccc8)Sc25"}, {"compound_id": 3249822, "pref_name": ".BETA.-METHOXYSTYRENE", "inchikey": "CTHJQRHPNQEPAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-10-8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+", "smiles": "CO/C=C/c1ccccc1"}, {"compound_id": 3208017, "pref_name": "NICOTINE MET 11-325", "inchikey": "BWFRMIWOFKBAHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClN2O6/c16-18(6-2-4-9(18)8-3-1-5-17-7-8)14-12(21)10(19)11(20)13(24-14)15(22)23/h1,3,5,7,9-14,18-21H,2,4,6H2,(H,22,23)", "smiles": "[NH]1(C(c2cnccc2)CCC1)(Cl)C3C(C(C(C(O3)C(O)=O)O)O)O"}, {"compound_id": 3258498, "pref_name": "2-DODECENYLSUCCINIC ACID, ESTER WITH 2,2'-OXYDIETHANOL (2:1)", "inchikey": "BXBUYAUHGSITOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H62O9/c1-3-5-7-9-11-13-15-17-19-21-23-31(35(39)40)29-33(37)44-27-25-43-26-28-45-34(38)30-32(36(41)42)24-22-20-18-16-14-12-10-8-6-4-2/h3-4,31-32H,1-2,5-30H2,(H,39,40)(H,41,42)", "smiles": "OC(=O)C(CCCCCCCCCCC=C)CC(=O)OCCOCCOC(=O)CC(CCCCCCCCCCC=C)C(O)=O"}, {"compound_id": 3456064, "pref_name": "(E)-2-(4,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "FYBUYHJRSIZZPK-KPKJPENVSA-N", "inchi": "InChI=1S/C9H12N4O3/c1-5-6(2)16-13-8(5)11-9(14)7(4-10)12-15-3/h5-6H,1-3H3,(H,11,13,14)/b12-7+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(C)C1C"}, {"compound_id": 3452373, "pref_name": "2-(3-(3,4-DIMETHOXYPHENYL)-5-(5-(2-METHYL-4-NITROPHENYL)FURAN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-4-(4-NITROPHENYL)THIAZOLE", "inchikey": "ZGIYJQVNAGUDPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H25N5O7S/c1-18-14-22(36(39)40)9-10-23(18)27-12-13-28(43-27)26-16-24(20-6-11-29(41-2)30(15-20)42-3)33-34(26)31-32-25(17-44-31)19-4-7-21(8-5-19)35(37)38/h4-15,17,26H,16H2,1-3H3", "smiles": "COc1ccc(cc1OC)C2=NN(C(C2)c3oc(cc3)c4ccc(cc4C)[N+](=O)[O-])c5nc(cs5)c6ccc(cc6)[N+](=O)[O-]"}, {"compound_id": 3205771, "pref_name": "AMINOACETIC ANHYDRIDE", "inchikey": "YTMCUIACOKRXQA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8N2O3/c5-1-3(7)9-4(8)2-6/h1-2,5-6H2", "smiles": "O=C(OC(=O)CN)CN"}, {"compound_id": 3231180, "pref_name": "2,5-DI-TERT-BUTYL-4-METHYLPHENOL", "inchikey": "AFTBJQDQENGCPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-10-8-12(15(5,6)7)13(16)9-11(10)14(2,3)4/h8-9,16H,1-7H3", "smiles": "CC1=CC(=C(O)C=C1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3198118, "pref_name": "2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYLINDOL-3-YL]-N-(1-HYDROXY-2-PHENYLETHYL)ACETAMIDE", "inchikey": "AIUSZASLWVMSGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25ClN2O4/c1-17-22(16-26(32)29-25(31)14-18-6-4-3-5-7-18)23-15-21(34-2)12-13-24(23)30(17)27(33)19-8-10-20(28)11-9-19/h3-13,15,25,31H,14,16H2,1-2H3,(H,29,32)", "smiles": "Cc1c(CC(=NC(Cc2ccccc2)O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC"}, {"compound_id": 3212944, "pref_name": "2,4-DIMETHYL-9H-XANTHENE", "inchikey": "DYPXUDSNLBBKIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O/c1-10-7-11(2)15-13(8-10)9-12-5-3-4-6-14(12)16-15/h3-8H,9H2,1-2H3", "smiles": "Cc1cc2c(Oc3c(C2)cccc3)c(C)c1"}, {"compound_id": 2130193, "pref_name": "PF-00477736", "inchikey": "YFNWWNRZJGMDBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,24H,2-6,23H2,1H3,(H,26,31)(H,28,30)", "smiles": "Cn1cc(C2=Nc3cc(NC(=O)C(N)C4CCCCC4)cc4c3C2=CNNC4=O)cn1"}, {"compound_id": 3441498, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(4-NITROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "IAFDBENTUFCXMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClN5O5/c1-17(2,3)22-16(24)14(18)12(8-19-22)27-9-13-20-21-15(28-13)10-4-6-11(7-5-10)23(25)26/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3449816, "pref_name": "(+)-(R)-1-(2,3-DIFLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "VLCBEVUICRUNMS-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H14F2N2O/c1-10(11-6-3-2-4-7-11)18-15(20)19-13-9-5-8-12(16)14(13)17/h2-10H,1H3,(H2,18,19,20)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cccc(F)c1F)c2ccccc2"}, {"compound_id": 3450897, "pref_name": "N-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYL]-N'-(4-METHOXY-6-METHYLPYRIMIDIN-2-YL)THIOUREA", "inchikey": "MANPQBXUJWNEJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N5O3S/c1-8-6-13(27-3)22-17(21-8)24-18(29)23-16(26)14-9(2)28-25-15(14)11-5-4-10(19)7-12(11)20/h4-7H,1-3H3,(H2,21,22,23,24,26,29)", "smiles": "COc1cc(C)nc(NC(=S)NC(=O)c2c(C)onc2c3ccc(Cl)cc3Cl)n1"}, {"compound_id": 3438152, "pref_name": "4-BROMO-7-CHLORO-3,4-DIHYDROBENZO[B]OXEPIN-5(2H)-ONE", "inchikey": "AFMNGGVLBIRJPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrClO2/c11-8-3-4-14-9-2-1-6(12)5-7(9)10(8)13/h1-2,5,8H,3-4H2", "smiles": "Clc1ccc2OCCC(Br)C(=O)c2c1"}, {"compound_id": 3458135, "pref_name": "3,3'-(4-(3,4-DIFLUOROBENZYL)-6-(3,4-DIFLUOROPHENETHYL)-5-HYDROXY-2-OXODIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)DIBENZAMIDE", "inchikey": "CMBKNLUUKVNRNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H32F4N4O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(44)31(17-21-8-11-27(37)29(39)16-21)43(19-23-4-2-6-25(14-23)34(41)46)35(47)42(30)18-22-3-1-5-24(13-22)33(40)45/h1-8,10-11,13-16,30-32,44H,9,12,17-19H2,(H2,40,45)(H2,41,46)", "smiles": "NC(=O)c1cccc(CN2C(CCc3ccc(F)c(F)c3)C(O)C(Cc4ccc(F)c(F)c4)N(Cc5cccc(c5)C(=O)N)C2=O)c1"}, {"compound_id": 3431339, "pref_name": "(S)-3-AMINO-1-(3-AMINOPHENYL)-4-(1H-IMIDAZOL-4-YL)BUTAN-2-ONE DIHYDROCHLORIDE", "inchikey": "XUXHVVRHINMQBX-LTCKWSDVSA-N", "inchi": "InChI=1S/C13H16N4O.2ClH/c14-10-3-1-2-9(4-10)5-13(18)12(15)6-11-7-16-8-17-11;;/h1-4,7-8,12H,5-6,14-15H2,(H,16,17);2*1H/t12-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc2cccc(N)c2"}, {"compound_id": 3246320, "pref_name": "CYCLOPROPANAMINE", "inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2", "smiles": "NC1CC1"}, {"compound_id": 3253152, "pref_name": "2-ETHYL-2-(HYDROXYMETHYL)PROPANE-1,3-DIYL DIMYRISTATE", "inchikey": "AURQCRBEJUZCLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H66O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-32(36)38-30-34(6-3,29-35)31-39-33(37)28-26-24-22-20-18-16-14-12-10-8-5-2/h35H,4-31H2,1-3H3", "smiles": "CCCCCCCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCCCCCCC"}, {"compound_id": 3237185, "pref_name": "CICLAZINDOL", "inchikey": "VKQDZNZTPGLGFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2O/c18-13-6-3-5-12(11-13)17(21)14-7-1-2-8-15(14)20-10-4-9-19-16(17)20/h1-3,5-8,11,21H,4,9-10H2", "smiles": "[H+].[Cl-].OC1(c2cccc(Cl)c2)c3ccccc3N4CCCN=C14"}, {"compound_id": 3449515, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-OCTYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "WRFAYIHBYRYGGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27F2NO/c1-2-3-4-5-6-7-9-17-12-14-18(15-13-17)21-16-27-23(26-21)22-19(24)10-8-11-20(22)25/h8,10-15,21H,2-7,9,16H2,1H3", "smiles": "CCCCCCCCc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 2123406, "pref_name": "CHLORDIAZEPOXIDE", "inchikey": "ANTSCNMPPGJYLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)", "smiles": "CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1"}, {"compound_id": 3237181, "pref_name": "1-(3-METHOXYPHENYL)-2-METHYLPIPERAZINE", "inchikey": "VIUHJEYRGSUXOI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N2O/c1-10-9-13-6-7-14(10)11-4-3-5-12(8-11)15-2/h3-5,8,10,13H,6-7,9H2,1-2H3", "smiles": "O(C1=CC=CC(=C1)N2CCNCC2C)C"}, {"compound_id": 3213805, "pref_name": "2-[(2-METHOXYPHENOXY)CARBONYL]PHENYL NICOTINATE", "inchikey": "AGOSKLDLMXRQQO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H15NO5/c1-24-17-10-4-5-11-18(17)26-20(23)15-8-2-3-9-16(15)25-19(22)14-7-6-12-21-13-14/h2-13H,1H3", "smiles": "O=C(OC=1C=CC=CC1C(=O)OC=2C=CC=CC2OC)C=3C=NC=CC3"}, {"compound_id": 3454082, "pref_name": "N-(3,4-DICHLOROPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "SYXOHZUQHHXDMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2O/c1-2-14-13-6-12-7-3-4-8(10)9(11)5-7/h3-6H,2H2,1H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3217824, "pref_name": "N-(6-AMINOHEXYL)-5-CHLOR-1-NAPHTHALENSULFONAMID", "inchikey": "IDEHCMNLNCJQST-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2", "smiles": "c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN"}, {"compound_id": 3253600, "pref_name": "2-HYDROXY-MAPROTILINE", "inchikey": "RGTALAKWLKCOBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO/c1-21-12-4-10-20-11-9-15(16-5-2-3-6-18(16)20)17-13-14(22)7-8-19(17)20/h2-3,5-8,13,15,21-22H,4,9-12H2,1H3", "smiles": "CNCCCC12CCC(c3ccccc13)c1cc(ccc21)O"}, {"compound_id": 3261465, "pref_name": "1,2,3,6,8-PENTACHLORODIBENZOFURAN", "inchikey": "VHQJZOFUPXEZQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-5-9-8(18-12(5)7(15)2-4)3-6(14)10(16)11(9)17/h1-3H", "smiles": "ClC1=CC(Cl)=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3C2=C1"}, {"compound_id": 3213929, "pref_name": "1-[4-(PHENYLMETHOXY)PHENYL]-2-[4-(PHENYLMETHYL)PIPERIDINO]PROPAN-1-ONE", "inchikey": "JKJGWNLFPHYECD-UHFFFAOYSA-N", "inchi": "InChI=1/C28H31NO2/c1-22(29-18-16-24(17-19-29)20-23-8-4-2-5-9-23)28(30)26-12-14-27(15-13-26)31-21-25-10-6-3-7-11-25/h2-15,22,24H,16-21H2,1H3", "smiles": "O=C(C1=CC=C(OCC=2C=CC=CC2)C=C1)C(N3CCC(CC=4C=CC=CC4)CC3)C"}, {"compound_id": 3445959, "pref_name": "2-((4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXAMIDO)PENTANEDIOIC ACID", "inchikey": "BOBKRMCZDBZVBN-ROAICNSPSA-N", "inchi": "InChI=1S/C35H55NO6/c1-30(2)16-18-35(29(42)36-23(28(40)41)9-11-27(38)39)19-17-33(6)21(22(35)20-30)8-10-25-32(5)14-13-26(37)31(3,4)24(32)12-15-34(25,33)7/h8,22-26,37H,9-20H2,1-7H3,(H,36,42)(H,38,39)(H,40,41)/t22-,23?,24-,25+,26-,32-,33+,34+,35-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)NC(CCC(=O)O)C(=O)O"}, {"compound_id": 3246085, "pref_name": "12H-PHTHALOPERIN-12-ONE", "inchikey": "XFYQEBBUVNLYBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10N2O/c21-18-13-8-2-1-7-12(13)17-19-14-9-3-5-11-6-4-10-15(16(11)14)20(17)18/h1-10H", "smiles": "O=C1c2ccccc2-c2nc3cccc4cccc(n12)c34"}, {"compound_id": 3243045, "pref_name": "1-METHOXYBUTAN-2-OL", "inchikey": "CSZZMFWKAQEMPB-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O2/c1-3-5(6)4-7-2/h5-6H,3-4H2,1-2H3", "smiles": "OC(COC)CC"}, {"compound_id": 3229475, "pref_name": "3,5-BIS[(1-OXOPROPYL)AMINO]BENZOIC ACID", "inchikey": "DWFNEOGXOLFRRK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2O4/c1-3-11(16)14-9-5-8(13(18)19)6-10(7-9)15-12(17)4-2/h5-7H,3-4H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)", "smiles": "O=C(O)C=1C=C(C=C(C1)NC(=O)CC)NC(=O)CC"}, {"compound_id": 3218331, "pref_name": "FLUTIANIL METABOLITE (OC 53276)", "inchikey": "BGBAPIYCURMGNW-ZCXUNETKSA-N", "inchi": "InChI=1S/C19H14F4N2O2S2/c1-27-15-5-3-2-4-14(15)25-8-9-28-18(25)17(11-24)29(26)16-10-12(19(21,22)23)6-7-13(16)20/h2-7,10H,8-9H2,1H3/b18-17-", "smiles": "FC(F)(F)c1cc(c(F)cc1)S(=O)C(C#N)=C3/SCCN3c2ccccc2OC"}, {"compound_id": 3212572, "pref_name": "4-VINYLBENZYL PERFLUOROOCTANOATE", "inchikey": "YWVKVBIQFSFMMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9F15O2/c1-2-8-3-5-9(6-4-8)7-34-10(33)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h2-6H,1,7H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC1=CC=C(C=C)C=C1"}, {"compound_id": 3197620, "pref_name": "(5A,9A,11S*)-[2-CHLORO-5,6,9,10-TETRAHYDRO-5,9-METHANOBENZOCYCLOOCTEN-11-YL]METHYLAMMONIUM CHLORIDE", "inchikey": "VLDQZTIMMAJIRO-FZQKWOKYSA-N", "inchi": "InChI=1S/C14H16ClN/c1-16-14-9-3-2-4-13(14)12-6-5-11(15)8-10(12)7-9/h2-3,5-6,8-9,13-14,16H,4,7H2,1H3/t9-,13-,14+/m1/s1", "smiles": "[Cl].CN[C@H]1[C@H]2Cc3cc(Cl)ccc3[C@H]1CC=C2"}, {"compound_id": 2320125, "pref_name": "BMS-863233", "inchikey": "JJWLXRKVUJDJKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)", "smiles": "O=c1[nH]c(C2CCCN2)nc2c1oc1ccc(Cl)cc12"}, {"compound_id": 3234766, "pref_name": "DISODIUM 2-SULFOLAURATE", "inchikey": "MRTWZIXSCCETHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-10-11(12(13)14)18(15,16)17/h11H,2-10H2,1H3,(H,13,14)(H,15,16,17)", "smiles": "[Na+].[Na+].CCCCCCCCCCC(C([O-])=O)[S](O)(=O)=O"}, {"compound_id": 3237497, "pref_name": "5-MEO-IPT", "inchikey": "QQZJNZJNPDORBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O/c1-10(2)15-7-6-11-9-16-14-5-4-12(17-3)8-13(11)14/h4-5,8-10,15-16H,6-7H2,1-3H3", "smiles": "CC(C)NCCc1c[nH]c2ccc(cc12)OC"}, {"compound_id": 3228581, "pref_name": "(2S,3R)-(+)-4-(DIMETHYLAMINO)-3-METHYL-1,2-DIPHENYL-2-BUTANOL PROPIONATE HYDROCHLORIDE", "inchikey": "QMQBBUPJKANITL-MYXGOWFTSA-N", "inchi": "InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22+;/m1./s1", "smiles": "Cl.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1"}, {"compound_id": 3240178, "pref_name": "N-ALLYLCYCLOHEXYLAMINE", "inchikey": "SQGBZKZDUMBTIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17N/c1-2-8-10-9-6-4-3-5-7-9/h2,9-10H,1,3-8H2", "smiles": "C=CCNC1CCCCC1"}, {"compound_id": 3256293, "pref_name": "(2R)-5-{[2-(3,4-DIMETHOXYPHENYL)ETHYL]AMINO}-2-(3-METHOXYPHENYL)-2-(PROPAN-2-YL)PENTANENITRILE", "inchikey": "IQVLXQZAOGCLEE-RUZDIDTESA-N", "inchi": "InChI=1S/C25H34N2O3/c1-19(2)25(18-26,21-8-6-9-22(17-21)28-3)13-7-14-27-15-12-20-10-11-23(29-4)24(16-20)30-5/h6,8-11,16-17,19,27H,7,12-15H2,1-5H3/t25-/m1/s1", "smiles": "CC(C)[C@@](CCCNCCc1ccc(c(c1)OC)OC)(C#N)c1cccc(c1)OC"}, {"compound_id": 3430708, "pref_name": "(E)-2-{4-[(DIMETHYLAMINO)METHYL]BENZYLIDENE}-5,6-DIMETHOXY-2,3-DIHYDROINDEN-1-ONE ", "inchikey": "YSIUWNDMUWINQD-RQZCQDPDSA-N", "inchi": "InChI=1S/C21H23NO3/c1-22(2)13-15-7-5-14(6-8-15)9-17-10-16-11-19(24-3)20(25-4)12-18(16)21(17)23/h5-9,11-12H,10,13H2,1-4H3/b17-9+", "smiles": "COc1cc2C\\C(=C/c3ccc(CN(C)C)cc3)\\C(=O)c2cc1OC"}, {"compound_id": 3232554, "pref_name": "PHOSPHORODITHIOIC ACID, MIXED O,O-BIS(ISO-BU AND PENTYL) ESTERS", "inchikey": "KEZYTBRZEHSOTF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21O2PS2/c1-4-5-6-7-10-12(13,14)11-8-9(2)3/h9H,4-8H2,1-3H3,(H,13,14)", "smiles": "S=P(S)(OCCCCC)OCC(C)C"}, {"compound_id": 3246559, "pref_name": "MERCURY-203HG, CHLOROMETHYL-", "inchikey": "BABMCXWQNSQAOC-NGAFWABFSA-M", "inchi": "InChI=1S/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1/i;;1+2", "smiles": "C[203Hg]Cl"}, {"compound_id": 3199409, "pref_name": "WIDDROL", "inchikey": "BXGVVQADPFXGHD-LSDHHAIUSA-N", "inchi": "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14-,15+/m0/s1", "smiles": "C[C@]1(O)CC[C@]2(C)CCCC(C)(C)C2=CC1"}, {"compound_id": 3427255, "pref_name": "8-(2-(4-(2-CHLOROPHENYL)-1,4-DIAZEPAN-1-YL)ETHYL)-8-AZASPIRO[4.5]DECANE-7,9-DIONE ", "inchikey": "YSSOQZSAWAKBHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30ClN3O2/c23-18-6-1-2-7-19(18)25-11-5-10-24(12-14-25)13-15-26-20(27)16-22(17-21(26)28)8-3-4-9-22/h1-2,6-7H,3-5,8-17H2", "smiles": "Clc1ccccc1N2CCCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2"}, {"compound_id": 3255612, "pref_name": "(S)-2,3-DIHYDRO-5,7-DIHYDROXY-6-METHYL-2-PHENYL-4-BENZOPYRONE", "inchikey": "INBPQAJYHSJVRY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-7,13,17,19H,8H2,1H3", "smiles": "O=C1C=2C(OC(C=3C=CC=CC3)C1)=CC(O)=C(C2O)C"}, {"compound_id": 3208766, "pref_name": "BIS(ISOPROPYLPHENYL) PHENYL PHOSPHATE", "inchikey": "RMNODSGCFHVNDC-UHFFFAOYSA-N", "inchi": "InChI=1/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3", "smiles": "O=P(OC=1C=CC=CC1)(OC=2C=CC=CC2C(C)C)OC=3C=CC=CC3C(C)C"}, {"compound_id": 3206484, "pref_name": "4-(DIETHYLAMINO)-2,5-DIETHOXYBENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "QBHJWGNOOPKIRU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N3O2.BF4/c1-5-17(6-2)12-10-13(18-7-3)11(16-15)9-14(12)19-8-4;2-1(3,4)5/h9-10H,5-8H2,1-4H3;/q+1;-1", "smiles": "CCOc1cc(N(CC)CC)c(OCC)cc1[N+]#N.F[B-](F)(F)F"}, {"compound_id": 3434566, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-P-TOLYLETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "FAYNNYMXZCOYAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25FN4O2S/c1-13(2)25-22(29)21(17-9-6-14(3)7-10-17)28(18-11-8-15(4)19(24)12-18)23(30)20-16(5)31-27-26-20/h6-13,21H,1-5H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccc(C)cc3"}, {"compound_id": 3448468, "pref_name": "(Z)-(4-FLUOROPHENYL)(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "VGIZGJIXBRDVOX-OOAXWGSJSA-N", "inchi": "InChI=1S/C21H16F4N2O2/c1-28-27-20(14-6-9-17(22)10-7-14)18-5-3-2-4-15(18)13-29-19-11-8-16(12-26-19)21(23,24)25/h2-12H,13H2,1H3/b27-20-", "smiles": "CO\\N=C(\\c1ccc(F)cc1)/c2ccccc2COc3ccc(cn3)C(F)(F)F"}, {"compound_id": 3202261, "pref_name": "ACETAMIDE, N-(4-BROMOPHENYL)-", "inchikey": "MSLICLMCQYQNPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)", "smiles": "CC(=O)NC1=CC=C(Br)C=C1"}, {"compound_id": 3429346, "pref_name": "2-(4-((4'-CHLORO-4-(2-HYDROXYETHYLCARBAMOYL)BIPHENYL-2-YL)METHOXY)-2-FLUOROPHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "XRQTUPXDVGGSJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H33ClFN3O5/c37-26-10-6-22(7-11-26)29-13-8-23(35(43)39-16-17-42)18-25(29)21-46-28-12-14-30(31(38)20-28)34-40-32-19-24(36(44)45)9-15-33(32)41(34)27-4-2-1-3-5-27/h6-15,18-20,27,42H,1-5,16-17,21H2,(H,39,43)(H,44,45)", "smiles": "OCCNC(=O)c1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3252183, "pref_name": "4-OXO-4H-PYRAN-3-YL ISOBUTYRATE", "inchikey": "PVKKITURLYACSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-6(2)9(11)13-8-5-12-4-3-7(8)10/h3-6H,1-2H3", "smiles": "CC(C)C(=O)Oc1coccc1=O"}, {"compound_id": 3431799, "pref_name": "N-(((3S,5S)-5-(THIAZOLIDINE-3-CARBONYL)PYRROLIDIN-3-YL)METHYL)THIAZOLE-4-CARBOXAMIDE", "inchikey": "KFQMVMSMRNCTET-UWVGGRQHSA-N", "inchi": "InChI=1S/C13H18N4O2S2/c18-12(11-6-21-7-16-11)15-5-9-3-10(14-4-9)13(19)17-1-2-20-8-17/h6-7,9-10,14H,1-5,8H2,(H,15,18)/t9-,10-/m0/s1", "smiles": "O=C(NC[C@@H]1CN[C@@H](C1)C(=O)N2CCSC2)c3cscn3"}, {"compound_id": 3243634, "pref_name": "(\u00b1)-1-METHYL-5-OXOPYRROLIDINE-2-ACETIC ACID", "inchikey": "QSTXMZUAMCBUQU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NO3/c1-8-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,10,11)", "smiles": "O=C(O)CC1N(C(=O)CC1)C"}, {"compound_id": 3440139, "pref_name": "N-(4-METHOXYPHENYL)-2-(3-(2-METHOXYPHENYL)PROPANOYL)HYDRAZINECARBOXAMIDE", "inchikey": "JYUILWSIZDFANQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O4/c1-24-15-10-8-14(9-11-15)19-18(23)21-20-17(22)12-7-13-5-3-4-6-16(13)25-2/h3-6,8-11H,7,12H2,1-2H3,(H,20,22)(H2,19,21,23)", "smiles": "COc1ccc(NC(=O)NNC(=O)CCc2ccccc2OC)cc1"}, {"compound_id": 3249879, "pref_name": "7-METHYLOCTAN-4-OL", "inchikey": "KJMBBHZOLRRVMV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-4-5-9(10)7-6-8(2)3/h8-10H,4-7H2,1-3H3", "smiles": "OC(CCC)CCC(C)C"}, {"compound_id": 3202183, "pref_name": "PIPERIDINE, 4-(PHENYLMETHYL)-", "inchikey": "ABGXADJDTPFFSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2", "smiles": "C(C1CCNCC1)c1ccccc1"}, {"compound_id": 3256411, "pref_name": "C13-AE6S", "inchikey": "HFJHRIIHBNHCLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-29-14-15-30-16-17-31-18-19-32-20-21-33-22-23-34-24-25-35-36(26,27)28/h2-25H2,1H3,(H,26,27,28)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3250589, "pref_name": "3-(2-METHYL-3-FURYLTHIO)-4-HEPTANONE", "inchikey": "GFRRQSASJZMMJC-UHFFFAOYNA-N", "inchi": "InChI=1S/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3/t11-/m0/s1", "smiles": "CCCC(=O)C(CC)Sc1c(C)occ1"}, {"compound_id": 2128002, "pref_name": "RAVUCONAZOLE", "inchikey": "OPAHEYNNJWPQPX-RCDICMHDSA-N", "inchi": "InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1", "smiles": "C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F"}, {"compound_id": 3223997, "pref_name": "SULBENOX", "inchikey": "KNKOUDKOHSNMEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O2S/c10-9(13)11-6-1-2-7(12)8-5(6)3-4-14-8/h3-4,6H,1-2H2,(H3,10,11,13)", "smiles": "NC(=O)NC1CCC(=O)c2sccc12"}, {"compound_id": 3217158, "pref_name": "ANISOLE, 4-CHLORO-3-NITRO-", "inchikey": "HISHUMDTGXICEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3", "smiles": "COc1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3252775, "pref_name": "ESTRA-1,3,5,7,9-PENTAENE-3,17\u00df-DIOL", "inchikey": "RYWZPRVUQHMJFF-BZSNNMDCSA-N", "inchi": "InChI=1/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3", "smiles": "C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3437714, "pref_name": "2-CHLORO-3-[3-(5-CHLOROTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]-8-METHYLQUINOLINE", "inchikey": "YWIQFTKKPWKYBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl2N3S/c1-9-3-2-4-10-7-11(17(19)20-16(9)10)12-8-13(22-21-12)14-5-6-15(18)23-14/h2-7,12,21H,8H2,1H3", "smiles": "Cc1cccc2cc(C3CC(=NN3)c4ccc(Cl)s4)c(Cl)nc12"}, {"compound_id": 3237295, "pref_name": "PHOSPHONIC ACID, (2-(ACETYLOXY)ETHYL)-, DIMETHYL ESTER", "inchikey": "GRKZBWJKCYATKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13O5P/c1-6(7)11-4-5-12(8,9-2)10-3/h4-5H2,1-3H3", "smiles": "COP(=O)(CCOC(C)=O)OC"}, {"compound_id": 3225956, "pref_name": "4-BENZYLOXY-3-METHOXYBENZYL ALCOHOL", "inchikey": "PDBXFVPMVYQICB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3", "smiles": "COc1c(OCc2ccccc2)ccc(CO)c1"}, {"compound_id": 3432347, "pref_name": "1-(3-(NAPHTHALEN-1-YL)-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHANONE ", "inchikey": "MSRBUUDIIZXZCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N2O/c1-15(24)23-21(17-9-3-2-4-10-17)14-20(22-23)19-13-7-11-16-8-5-6-12-18(16)19/h2-13,21H,14H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccccc2)c3cccc4ccccc34"}, {"compound_id": 3217913, "pref_name": "PENTANAL", "inchikey": "HGBOYTHUEUWSSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3", "smiles": "CCCCC=O"}, {"compound_id": 3435099, "pref_name": "(R)-1-((10-BROMO-2,3,6-TRIMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPIPERIDINE-2-CARBOXAMIDE", "inchikey": "OAYSJFKRZQXYJT-XMMPIXPASA-N", "inchi": "InChI=1S/C28H35BrN2O4/c1-6-30(7-2)28(32)24-10-8-9-13-31(24)17-23-19-12-11-18(33-3)14-20(19)21-15-25(34-4)26(35-5)16-22(21)27(23)29/h11-12,14-16,24H,6-10,13,17H2,1-5H3/t24-/m1/s1", "smiles": "CCN(CC)C(=O)[C@H]1CCCCN1Cc2c(Br)c3cc(OC)c(OC)cc3c4cc(OC)ccc24"}, {"compound_id": 3427104, "pref_name": "2-DECANONE", "inchikey": "ZAJNGDIORYACQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3", "smiles": "CCCCCCCCC(=O)C"}, {"compound_id": 3218256, "pref_name": "HYDROXYETHYL FURANHYDROXYNAPHTHOQUINONE", "inchikey": "XJGFVZBTNKODFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-6,15-16H,1H3", "smiles": "CC(O)c1oc2C(=O)c3cccc(O)c3C(=O)c2c1"}, {"compound_id": 3217089, "pref_name": "2,4-DIMETHYL-1-(TRIFLUOROMETHYL)BENZENE", "inchikey": "MMNSBYZZXGPGEK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9F3/c1-6-3-4-8(7(2)5-6)9(10,11)12/h3-5H,1-2H3", "smiles": "FC(F)(F)C1=CC=C(C=C1C)C"}, {"compound_id": 3253900, "pref_name": "3,4,8-TRICHLORODIBENZOFURAN", "inchikey": "YTZWNIQGGIJHJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-1-4-10-8(5-6)7-2-3-9(14)11(15)12(7)16-10/h1-5H", "smiles": "ClC1=CC=C2OC3=C(Cl)C(Cl)=CC=C3C2=C1;Clc1ccc2oc3c(Cl)c(Cl)ccc3c2c1"}, {"compound_id": 3456711, "pref_name": "1,1,1-TRIFLUORO-3-(UNDECAN-4-YLTHIO)PROPAN-2-ONE", "inchikey": "NQYFMZATHAEKIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25F3OS/c1-3-5-6-7-8-10-12(9-4-2)19-11-13(18)14(15,16)17/h12H,3-11H2,1-2H3", "smiles": "CCCCCCCC(CCC)SCC(=O)C(F)(F)F"}, {"compound_id": 3200088, "pref_name": "N-(4-CHLORO-2,5-DIETHOXYPHENYL)-3-OXOBUTYRAMIDE", "inchikey": "MNMSFXKWBGWENQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18ClNO4/c1-4-19-12-8-11(16-14(18)6-9(3)17)13(20-5-2)7-10(12)15/h7-8H,4-6H2,1-3H3,(H,16,18)", "smiles": "O=C(NC1=CC(OCC)=C(Cl)C=C1OCC)CC(=O)C"}, {"compound_id": 3454645, "pref_name": "5-(4-BROMOPHENYLIMINO)-3,4-DIETHYL-1,3,4-THIADIAZOLIDIN-2-ONE", "inchikey": "NRKMBTVXUXCNAA-KAMYIIQDSA-N", "inchi": "InChI=1S/C12H14BrN3OS/c1-3-15-11(18-12(17)16(15)4-2)14-10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3/b14-11-", "smiles": "CCN1N(CC)\\C(=N\\c2ccc(Br)cc2)\\SC1=O"}, {"compound_id": 3122962, "pref_name": "RAFUTROMBOPAG", "inchikey": "BDGGFTDRPHKXFC-QYQHSDTDSA-N", "inchi": "InChI=1S/C25H22N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33/h4,7-13,26,30H,2-3,5-6H2,1H3,(H,32,33)/b27-22-", "smiles": "CC1=NN(c2ccc3c(c2)CCCC3)C(=O)/C1=N\\Nc1cccc(-c2ccc(C(=O)O)o2)c1O"}, {"compound_id": 3224216, "pref_name": "PROPANENITRILE, 3-(1-METHYLETHOXY)-", "inchikey": "BMSYXLRQGIFLFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO/c1-6(2)8-5-3-4-7/h6H,3,5H2,1-2H3", "smiles": "CC(C)OCCC#N"}, {"compound_id": 3261298, "pref_name": "7-ETHOXYRESORUFIN", "inchikey": "CRCWUBLTFGOMDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3", "smiles": "CCOc1ccc2c(c1)oc1cc(=O)ccc1n2"}, {"compound_id": 3430889, "pref_name": "SINAPIC ACID METHYL ETHER", "inchikey": "YTFVRYKNXDADBI-SNAWJCMRSA-N", "inchi": "InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+", "smiles": "COc1cc(\\C=C\\C(=O)O)cc(OC)c1OC"}, {"compound_id": 3431714, "pref_name": "(3-(1-(BENZYLOXYCARBAMOYL)ETHYL)PHENYL)(PHENYL)METHYLBENZYLOXYCARBAMATE ", "inchikey": "HBKANXWNCLYMSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H30N2O5/c1-23(30(34)32-36-21-24-12-5-2-6-13-24)27-18-11-19-28(20-27)29(26-16-9-4-10-17-26)38-31(35)33-37-22-25-14-7-3-8-15-25/h2-20,23,29H,21-22H2,1H3,(H,32,34)(H,33,35)", "smiles": "CC(C(=O)NOCc1ccccc1)c2cccc(c2)C(OC(=O)NOCc3ccccc3)c4ccccc4"}, {"compound_id": 3439377, "pref_name": "1-((1H-IMIDAZOL-1-YL)METHYL)-3,5,5-TRIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "SUDZIMGFEOIKDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4O2/c30-23-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)28(19-27-17-16-26-18-27)24(31)29(23)22-14-8-3-9-15-22/h1-18H,19H2", "smiles": "O=C1N(Cn2ccnc2)C(C(=O)N1c3ccccc3)(c4ccccc4)c5ccccc5"}, {"compound_id": 3197498, "pref_name": "BETA,BETA-DIMETHYL-1H-IMIDAZOLE-2-ETHANOL", "inchikey": "IISXZANEXOGTTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O/c1-7(2,5-10)6-8-3-4-9-6/h3-4,10H,5H2,1-2H3,(H,8,9)", "smiles": "CC(C)(CO)c1ncc[nH]1"}, {"compound_id": 3223544, "pref_name": "ETHYL HYDROGEN DIETHYLMALONATE", "inchikey": "YCRBCOUDRCZAGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)", "smiles": "CCOC(=O)C(CC)(CC)C(=O)O"}, {"compound_id": 3428141, "pref_name": "SYRINGOL", "inchikey": "KLIDCXVFHGNTTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3", "smiles": "COc1cccc(OC)c1O"}, {"compound_id": 3225822, "pref_name": "N-[4-(BENZOYLAMINO)PHENYL]-3-HYDROXY-4-[[2-METHOXY-5-[[[3-(TRIFLUOROMETHYL)PHENYL]AMINO]CARBONYL]PHENYL]AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "JUYFCILENJXBKA-UHFFFAOYSA-N", "inchi": "InChI=1/C39H28F3N5O5/c1-52-33-19-14-25(37(50)45-29-12-7-11-26(22-29)39(40,41)42)21-32(33)46-47-34-30-13-6-5-10-24(30)20-31(35(34)48)38(51)44-28-17-15-27(16-18-28)43-36(49)23-8-3-2-4-9-23/h2-22,48H,1H3,(H,43,49)(H,44,51)(H,45,50)", "smiles": "O=C(NC1=CC=C(C=C1)NC(=O)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4OC)C(=O)NC5=CC=CC(=C5)C(F)(F)F)=C2O)C=6C=CC=CC6"}, {"compound_id": 3454117, "pref_name": "N,N-DIETHYL-N'-TOSYLTETRADECANIMIDAMIDE", "inchikey": "OKMYEVUYRAOVPX-QPLCGJKRSA-N", "inchi": "InChI=1S/C25H44N2O2S/c1-5-8-9-10-11-12-13-14-15-16-17-18-25(27(6-2)7-3)26-30(28,29)24-21-19-23(4)20-22-24/h19-22H,5-18H2,1-4H3/b26-25-", "smiles": "CCCCCCCCCCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(CC)CC"}, {"compound_id": 3247667, "pref_name": "ACETAMIDE", "inchikey": "DLFVBJFMPXGRIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)", "smiles": "CC(N)=O"}, {"compound_id": 3255800, "pref_name": "4-HYDROXYBENZALDEHYDE THIOSEMICARBAZONE", "inchikey": "IKDRFCOUGSBGNI-BJMVGYQFSA-N", "inchi": "InChI=1/C8H9N3OS/c9-8(13)11-10-5-6-1-3-7(12)4-2-6/h1-5,12H,(H3,9,11,13)", "smiles": "S=C(N)NN=CC1=CC=C(O)C=C1"}, {"compound_id": 3231335, "pref_name": "PROPYLBENZENE", "inchikey": "ODLMAHJVESYWTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3", "smiles": "CCCc1ccccc1"}, {"compound_id": 3440879, "pref_name": "5,7-DIMETHYL-N-(2,3,4-TRIFLUOROPHENYL)-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "MBMXVCFWGHEUMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F3N5O2S/c1-6-5-10-18-13(19-21(10)7(2)17-6)24(22,23)20-9-4-3-8(14)11(15)12(9)16/h3-5,20H,1-2H3", "smiles": "Cc1cc2nc(nn2c(C)n1)S(=O)(=O)Nc3ccc(F)c(F)c3F"}, {"compound_id": 3247197, "pref_name": "DIBUTYL 3,3'-(DICHLOROSTANNYLENE)DIPROPIONATE", "inchikey": "XMGWLFYKLMZYEI-UHFFFAOYSA-L", "inchi": "InChI=1/2C7H13O2.2ClH.Sn/c2*1-3-5-6-9-7(8)4-2;;;/h2*2-6H2,1H3;2*1H;/q;;;;+2/p-2/rC14H26Cl2O4Sn/c1-3-5-9-19-13(17)7-11-21(15,16)12-8-14(18)20-10-6-4-2/h3-12H2,1-2H3", "smiles": "O=C(OCCCC)CC[Sn](Cl)(Cl)CCC(=O)OCCCC"}, {"compound_id": 3248608, "pref_name": "2-DIMETHYLAMINOPYRIDINE", "inchikey": "PSHKMPUSSFXUIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-9(2)7-5-3-4-6-8-7/h3-6H,1-2H3", "smiles": "CN(C)c1ncccc1"}, {"compound_id": 3224023, "pref_name": "RESMETHRIN-C", "inchikey": "SSUJIHXQXFBEJN-PMACEKPBSA-N", "inchi": "InChI=1S/C22H26O3/c1-15(2)12-19-20(22(19,3)4)21(23)24-14-18-11-10-17(25-18)13-16-8-6-5-7-9-16/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m0/s1", "smiles": "CC(C)=C[C@H]1[C@@H](C(=O)OCc2oc(Cc3ccccc3)cc2)C1(C)C"}, {"compound_id": 2123949, "pref_name": "EVANS BLUE", "inchikey": "COXVTLYNGOIATD-HVMBLDELSA-N", "inchi": "InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+", "smiles": "Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O"}, {"compound_id": 3433732, "pref_name": "TRIDECYLACETATE", "inchikey": "ZDRNMODJXFOYMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-14H2,1-2H3", "smiles": "CCCCCCCCCCCCCOC(=O)C"}, {"compound_id": 3194456, "pref_name": "(Z)-DODEC-3-EN-1-OL", "inchikey": "BDGQTWOHKASHQU-KTKRTIGZSA-N", "inchi": "InChI=1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10,13H,2-8,11-12H2,1H3", "smiles": "OCCC=CCCCCCCCC"}, {"compound_id": 3203177, "pref_name": "CINCHONINIC ACID, 2-HYDROXY-", "inchikey": "MFSHNFBQNVGXJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)", "smiles": "OC(=O)c1cc(=O)[nH]c2c1cccc2"}, {"compound_id": 3241960, "pref_name": "TRIDECAFLUOROHEXANESULPHENYL CHLORIDE", "inchikey": "BEDWVNVYPXSFLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6ClF13S/c7-21-6(19,20)4(14,15)2(10,11)1(8,9)3(12,13)5(16,17)18", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)SCl"}, {"compound_id": 3205886, "pref_name": "2',4',5'-TRIHYDROXYBUTYROPHENONE", "inchikey": "SRUQARLMFOLRDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3", "smiles": "CCCC(=O)c1cc(O)c(O)cc1O"}, {"compound_id": 3459792, "pref_name": "1-[2-(10ALPHA-DIHYDROARTEMISININOXY)ETHYL]-3-[4-(TRIFLUOROMETHYL)PHENYL]UREA", "inchikey": "VXEKTUOUXGSHDW-IEVQEGADSA-N", "inchi": "InChI=1S/C25H33F3N2O6/c1-14-4-9-19-15(2)20(33-21-24(19)18(14)10-11-23(3,34-21)35-36-24)32-13-12-29-22(31)30-17-7-5-16(6-8-17)25(26,27)28/h5-8,14-15,18-21H,4,9-13H2,1-3H3,(H2,29,30,31)/t14-,15-,18+,19+,20-,21-,23-,24-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OCCNC(=O)Nc3ccc(cc3)C(F)(F)F)O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5"}, {"compound_id": 3196291, "pref_name": "DIMETHYL[2-[2-[METHYLBIS(2-METHYLPROPYL)PHENOXY]ETHOXY]ETHYL]AMINE", "inchikey": "OVVOCHPIOCOTSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H37NO2/c1-16(2)14-19-8-9-21(18(5)20(19)15-17(3)4)24-13-12-23-11-10-22(6)7/h8-9,16-17H,10-15H2,1-7H3", "smiles": "O(C1=CC=C(C(=C1C)CC(C)C)CC(C)C)CCOCCN(C)C"}, {"compound_id": 3204359, "pref_name": "2-CHLORO-4-(METHANESULFONYL)-3-METHYLBENZOIC ACID", "inchikey": "RRFGGUXLGOVPOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO4S/c1-5-7(15(2,13)14)4-3-6(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12)", "smiles": "Cc1c(Cl)c(ccc1S(C)(=O)=O)C(O)=O"}, {"compound_id": 3193950, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[4-[3-HYDROXY-7-(4-HYDROXY-3-METHOXYPHENYL)-5-OXOHEPT-3-ENYL]-2-METHOXYPHENOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "NJXVQZJOUDIWTN-YDZKFMFESA-N", "inchi": "InChI=1S/C27H32O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h5-6,9-13,22-25,27-28,30-33H,3-4,7-8H2,1-2H3,(H,34,35)/b16-13-/t22-,23-,24+,25-,27?/m0/s1", "smiles": "COc1cc(CC/C(=C/C(=O)CCc2ccc(c(c2)OC)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)/O)ccc1O"}, {"compound_id": 3427774, "pref_name": "(S)-3-[4-(3,3-DI-P-TOLYL-ALLYLOXY)-PHENYL]-2-ETHOXY-PROPIONIC ACID ", "inchikey": "HJVMRSUWCAIKRY-MHZLTWQESA-N", "inchi": "InChI=1S/C28H30O4/c1-4-31-27(28(29)30)19-22-9-15-25(16-10-22)32-18-17-26(23-11-5-20(2)6-12-23)24-13-7-21(3)8-14-24/h5-17,27H,4,18-19H2,1-3H3,(H,29,30)/t27-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OCC=C(c2ccc(C)cc2)c3ccc(C)cc3)cc1)C(=O)O"}, {"compound_id": 3231896, "pref_name": "AMINES, TALLOW, 8+6 EO (R=H)", "inchikey": "FKPAYMIVMSGBKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H59NO14/c30-3-7-34-11-15-38-19-23-40-21-17-36-13-9-32-5-1-29-2-6-33-10-14-37-18-22-41-25-27-43-28-26-42-24-20-39-16-12-35-8-4-31/h29-31H,1-28H2", "smiles": "OCCOCCOCCOCCOCCOCCNCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2126693, "pref_name": "FENOBAM", "inchikey": "DWPQODZAOSWNHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)", "smiles": "CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1"}, {"compound_id": 3237558, "pref_name": "TRIS(2-CYCLOHEXYLPHENYL) PHOSPHITE", "inchikey": "XUHUMYVYHLHMCD-UHFFFAOYSA-N", "inchi": "InChI=1/C36H45O3P/c1-4-16-28(17-5-1)31-22-10-13-25-34(31)37-40(38-35-26-14-11-23-32(35)29-18-6-2-7-19-29)39-36-27-15-12-24-33(36)30-20-8-3-9-21-30/h10-15,22-30H,1-9,16-21H2", "smiles": "O(C=1C=CC=CC1C2CCCCC2)P(OC=3C=CC=CC3C4CCCCC4)OC=5C=CC=CC5C6CCCCC6"}, {"compound_id": 3426732, "pref_name": "BENZALDEHYDE", "inchikey": "HUMNYLRZRPPJDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H", "smiles": "O=Cc1ccccc1"}, {"compound_id": 3212808, "pref_name": "5-[[4-[BIS[2-[(2-CHLOROETHYL)SULPHONYL]ETHYL]AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, POTASSIUM SODIUM SALT", "inchikey": "JGUAJUOVBYNPMV-ULDVOPSXSA-N", "inchi": "InChI=1S/C27H28Cl3N7O14S5/c28-5-9-52(39,40)11-7-37(8-12-53(41,42)10-6-29)27-33-25(30)32-26(34-27)31-19-15-17(54(43,44)45)13-16-14-21(56(49,50)51)23(24(38)22(16)19)36-35-18-3-1-2-4-20(18)55(46,47)48/h1-4,13-15,23H,5-12H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,31,32,33,34)/b36-35+", "smiles": "[Na+].[Na+].[K+].[O-][S](=O)(=O)c1cc(Nc2nc(Cl)nc(n2)N(CC[S](=O)(=O)CCCl)CC[S](=O)(=O)CCCl)c3C(=O)/C(=N/Nc4ccccc4[S]([O-])(=O)=O)C(=Cc3c1)[S]([O-])(=O)=O"}, {"compound_id": 3451298, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(4-CYANOPHENYL)ACETAMIDE", "inchikey": "GBXVJRRBHVESPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H40N8O/c1-21-13-22(2)18-39(17-21)31-36-30(37-32(38-31)40-19-23(3)14-24(4)20-40)26-7-11-27(12-8-26)34-16-29(41)35-28-9-5-25(15-33)6-10-28/h5-12,21-24,34H,13-14,16-20H2,1-4H3,(H,35,41)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4ccc(cc4)C#N)cc3)N5CC(C)CC(C)C5"}, {"compound_id": 3247116, "pref_name": "2,2,6,6-TETRAKIS(2-HYDROXYETHYL)CYCLOHEXAN-1-ONE", "inchikey": "BTRLAZJVXPCFPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O5/c15-8-4-13(5-9-16)2-1-3-14(6-10-17,7-11-18)12(13)19/h15-18H,1-11H2", "smiles": "OCCC1(CCO)CCCC(CCO)(CCO)C1=O"}, {"compound_id": 3207926, "pref_name": "3-(4-FLUOROPHENOXY)PROPIONALDEHYDE", "inchikey": "JUKZPSFOMPCDJN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9FO2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-6H,1,7H2", "smiles": "O=CCCOC1=CC=C(F)C=C1"}, {"compound_id": 3232517, "pref_name": "M-NITROPHENYL \u00df-D-GALACTOPYRANOSIDE", "inchikey": "VCCMGHVCRFMITI-YBXAARCKSA-N", "inchi": "InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2", "smiles": "O=[N+]([O-])C=1C=CC=C(OC2OC(CO)C(O)C(O)C2O)C1"}, {"compound_id": 2128250, "pref_name": "SOLITHROMYCIN", "inchikey": "IXXFZUPTQVDPPK-ZAWHAJPISA-N", "inchi": "InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C"}, {"compound_id": 3436617, "pref_name": "N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(6-BROMO-2-METHYLQUINOLINE-4-YL)HYDRAZINE", "inchikey": "QUNPRJKGHYDACV-YTJKISDPSA-N", "inchi": "InChI=1S/C32H36BrN3O5/c1-18-5-11-26-20(3)29(38-30-32(26)25(18)13-14-31(4,39-30)40-41-32)37-23-9-6-21(7-10-23)17-34-36-28-15-19(2)35-27-12-8-22(33)16-24(27)28/h6-10,12,15-18,20,25-26,29-30H,5,11,13-14H2,1-4H3,(H,35,36)/b34-17+/t18-,20-,25+,26+,29+,30-,31-,32-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(\\C=N\\Nc4cc(C)nc5ccc(Br)cc45)cc3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3207069, "pref_name": "ACETAMIDE, N-(4-(CHLOROMETHYL)PHENYL)-", "inchikey": "CRHLVANTDHUAOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,6H2,1H3,(H,11,12)", "smiles": "CC(=O)Nc1ccc(CCl)cc1"}, {"compound_id": 3240749, "pref_name": "N-(2,5-DIMETHOXYPHENYL)-3-HYDROXY-4-[[2-METHOXY-5-[[2-(1-OXOPROPOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "RUCHFDRICGABHM-UHFFFAOYSA-N", "inchi": "InChI=1/C31H31N3O9S/c1-5-28(35)43-14-15-44(38,39)21-11-13-27(42-4)25(18-21)33-34-29-22-9-7-6-8-19(22)16-23(30(29)36)31(37)32-24-17-20(40-2)10-12-26(24)41-3/h6-13,16-18,36H,5,14-15H2,1-4H3,(H,32,37)", "smiles": "O=C(OCCS(=O)(=O)C1=CC=C(OC)C(N=NC2=C(O)C(=CC=3C=CC=CC23)C(=O)NC4=CC(OC)=CC=C4OC)=C1)CC"}, {"compound_id": 3233365, "pref_name": "CYCLONONASILOXANE, OCTADECAMETHYL-", "inchikey": "ISXOGOLHEGHGQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H54O9Si9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1-18H3", "smiles": "C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1"}, {"compound_id": 3440125, "pref_name": "7,9-DIPHENYL-6-METHYL-1,2,4-TRIAZASPIRO-8-OXA-(4.5)DECAN-3-THIONE", "inchikey": "YZRHKPVOADBYPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3OS/c1-13-17(15-10-6-3-7-11-15)23-16(14-8-4-2-5-9-14)12-19(13)20-18(24)21-22-19/h2-11,13,16-17,22H,12H2,1H3,(H2,20,21,24)", "smiles": "CC1C(OC(CC12NNC(=S)N2)c3ccccc3)c4ccccc4"}, {"compound_id": 3197131, "pref_name": "3,6,9,12,15-PENTAOXATRICOSAN-1-OL", "inchikey": "MJELOWOAIAAUJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O6/c1-2-3-4-5-6-7-9-20-11-13-22-15-17-24-18-16-23-14-12-21-10-8-19/h19H,2-18H2,1H3", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3239866, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(2,6-DIETHYL-4-METHYLPHENYL)AMINO]-", "inchikey": "IBABXJRXGSAJLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H38N2O2/c1-7-23-17-21(5)18-24(8-2)33(23)37-29-15-16-30(38-34-25(9-3)19-22(6)20-26(34)10-4)32-31(29)35(39)27-13-11-12-14-28(27)36(32)40/h11-20,37-38H,7-10H2,1-6H3", "smiles": "CCc1cc(C)cc(CC)c1Nc1ccc(Nc2c(CC)cc(C)cc2CC)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 2127246, "pref_name": "LOSARTAN", "inchikey": "PSIFNNKUMBGKDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)", "smiles": "CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1"}, {"compound_id": 3257472, "pref_name": "(O-TOLYLAMINO)(2,3,6-TRICHLOROPHENYL)ACETIC ACID", "inchikey": "YBWPTKAUJONDQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12Cl3NO2/c1-8-4-2-3-5-11(8)19-14(15(20)21)12-9(16)6-7-10(17)13(12)18/h2-7,14,19H,1H3,(H,20,21)", "smiles": "O=C(O)C(NC=1C=CC=CC1C)C=2C(Cl)=CC=C(Cl)C2Cl"}, {"compound_id": 3217092, "pref_name": "4-[(1-BUTYL-5-CYANO-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXO-3-PYRIDYL)AZO]-N-(2-ETHYLHEXYL)BENZENESULPHONAMIDE", "inchikey": "ZGWIHQVDQSMSDT-UHFFFAOYSA-N", "inchi": "InChI=1/C25H35N5O4S/c1-5-8-10-19(7-3)17-27-35(33,34)21-13-11-20(12-14-21)28-29-23-18(4)22(16-26)24(31)30(25(23)32)15-9-6-2/h11-14,19,27,31H,5-10,15,17H2,1-4H3", "smiles": "N#CC1=C(O)N(C(=O)C(N=NC2=CC=C(C=C2)S(=O)(=O)NCC(CC)CCCC)=C1C)CCCC"}, {"compound_id": 3197918, "pref_name": "1H-IMIDAZOLE-1-PROPANENITRILE, 2-METHYL-", "inchikey": "SESYNEDUKZDRJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3", "smiles": "Cc1nccn1CCC#N"}, {"compound_id": 3196719, "pref_name": "2-BROMOPHENETOLE", "inchikey": "JVEQWIQHHWNMQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2H2,1H3", "smiles": "CCOc1c(Br)cccc1"}, {"compound_id": 3245648, "pref_name": "(NAPHTHALEN-1-YL)[4-(PENTYLOXY)NAPHTHALEN-1-YL]METHANONE", "inchikey": "RSUMDJRTAFBISX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24O2/c1-2-3-8-18-28-25-17-16-24(21-13-6-7-14-22(21)25)26(27)23-15-9-11-19-10-4-5-12-20(19)23/h4-7,9-17H,2-3,8,18H2,1H3", "smiles": "CCCCCOC1=CC=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43"}, {"compound_id": 3440616, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-2-METHYL-6-(4-NITROPHENYL)-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "MBJGVOVKOPGOCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H42F2N8O6S2/c1-54-42(30-7-11-32(50)12-8-30)44-46(52-54)56(34-15-19-36(20-16-34)58(60)61)48(66-44)38-26-28(5-23-40(38)64-3)25-29-6-24-41(65-4)39(27-29)49-57(35-17-21-37(22-18-35)59(62)63)47-45(67-49)43(55(2)53-47)31-9-13-33(51)14-10-31/h5-24,26-27,42-45,48-49H,25H2,1-4H3", "smiles": "COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(C)N=C4N3c5ccc(cc5)[N+](=O)[O-])c6ccc(F)cc6)cc1C7SC8C(N(C)N=C8N7c9ccc(cc9)[N+](=O)[O-])c%10ccc(F)cc%10"}, {"compound_id": 3248042, "pref_name": "2-HEPTYL-3,4-BIS(9-ISOCYANATONONYL)-1-PENTYLCYCLOHEXANE", "inchikey": "AMUBKBXGFDIMDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C38H70N2O2/c1-3-5-7-14-21-27-37-35(25-19-6-4-2)29-30-36(26-20-15-10-8-12-17-23-31-39-33-41)38(37)28-22-16-11-9-13-18-24-32-40-34-42/h35-38H,3-32H2,1-2H3", "smiles": "O=C=NCCCCCCCCCC1CCC(CCCCC)C(CCCCCCC)C1CCCCCCCCCN=C=O"}, {"compound_id": 3194615, "pref_name": "(2S)-2-(ACETYLSULFANYL)-3-PHENYLPROPANOIC ACID", "inchikey": "UOVSNFYJYANSNI-JTQLQIEISA-N", "inchi": "InChI=1S/C11H12O3S/c1-8(12)15-10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m0/s1", "smiles": "CC(=O)S[C@@H](CC1=CC=CC=C1)C(O)=O"}, {"compound_id": 3192981, "pref_name": "TETRAHYDROCORTISONE", "inchikey": "SYGWGHVTLUBCEM-ZIZPXRJBSA-N", "inchi": "InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1", "smiles": "CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O"}, {"compound_id": 3203366, "pref_name": "SUCCINIC ANHYDRIDE", "inchikey": "RINCXYDBBGOEEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2", "smiles": "O=C1CCC(=O)O1"}, {"compound_id": 3230019, "pref_name": "N-BUTYL-N-(2-HYDROXYETHYL)PERFLUOROHEPTANESULFONAMIDE", "inchikey": "WIUXGCKDKOYUAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14F15NO3S/c1-2-3-4-29(5-6-30)33(31,32)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h30H,2-6H2,1H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC)CO"}, {"compound_id": 3260505, "pref_name": "PROPYLENE GLYCOL DII- SOSTEARATE", "inchikey": "OATHWIHWTWDNLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H76O4/c1-35(2)30-26-22-18-14-10-6-8-12-16-20-24-28-32-38(40)42-34-37(5)43-39(41)33-29-25-21-17-13-9-7-11-15-19-23-27-31-36(3)4/h35-37H,6-34H2,1-5H3", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3213152, "pref_name": "T-BUTYL DISULFIDE", "inchikey": "BKCNDTDWDGQHSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18S2/c1-7(2,3)9-10-8(4,5)6/h1-6H3", "smiles": "CC(C)(C)SSC(C)(C)C"}, {"compound_id": 3195606, "pref_name": "BENZENESULFONIC ACID, 3-AMINO-4-[(4-METHYLPHENYL)SULFONYL]-", "inchikey": "FBQWWILKAOYQGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO5S2/c1-9-2-4-10(5-3-9)20(15,16)13-7-6-11(8-12(13)14)21(17,18)19/h2-8H,14H2,1H3,(H,17,18,19)", "smiles": "Cc1ccc(cc1)S(=O)(=O)c1c(N)cc(cc1)S(=O)(=O)O"}, {"compound_id": 3222535, "pref_name": "2-ETHYLHEXYL 5-HYDROXY-3,4-DIHYDRO-2H-PYRROLE-2-CARBOXYLATE", "inchikey": "YEMWTVRIHVDMPF-DTIOYNMSSA-N", "inchi": "InChI=1S/C13H23NO3/c1-3-5-6-10(4-2)9-17-13(16)11-7-8-12(15)14-11/h10-11H,3-9H2,1-2H3,(H,14,15)/t10?,11-/m0/s1", "smiles": "CCCCC(CC)COC(=O)[C@@H]1CCC(=O)N1"}, {"compound_id": 3456173, "pref_name": "1-METHYL-N-(5-METHYLPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "WWXLPPIBIPRMAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11F3N4O/c1-7-3-4-9(16-5-7)17-11(20)8-6-19(2)18-10(8)12(13,14)15/h3-6H,1-2H3,(H,16,17,20)", "smiles": "Cc1ccc(NC(=O)c2cn(C)nc2C(F)(F)F)nc1"}, {"compound_id": 3440051, "pref_name": "7-(3-BROMOBENZYLOXY)-4,5-DIHYDROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "PFHIOUBSPYOYHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13BrN4O/c17-13-3-1-2-11(8-13)10-22-14-5-6-15-12(9-14)4-7-16-18-19-20-21(15)16/h1-3,5-6,8-9H,4,7,10H2", "smiles": "Brc1cccc(COc2ccc3c(CCc4nnnn34)c2)c1"}, {"compound_id": 2125676, "pref_name": "ACAMPROSATE", "inchikey": "AFCGFAGUEYAMAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)", "smiles": "CC(=O)NCCCS(=O)(=O)O"}, {"compound_id": 3224290, "pref_name": "HYDRAZINECARBOXYLIC ACID, PHENYLMETHYL ESTER", "inchikey": "RXUBZLMIGSAPEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c9-10-8(11)12-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)", "smiles": "NNC(=O)OCc1ccccc1"}, {"compound_id": 3227590, "pref_name": "ISOSORBIDE 2,5-DINITRATE", "inchikey": "MOYKHGMNXAOIAT-JGWLITMVSA-N", "inchi": "InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1", "smiles": "[O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+]([O-])=O"}, {"compound_id": 3246975, "pref_name": "MC-AHPPAR", "inchikey": "WWYZEFPPLXTSCI-FQEDTQHSSA-N", "inchi": "InChI=1S/C54H76N10O13/c1-30(28-31(2)43(77-8)29-37-14-10-9-11-15-37)19-24-39-32(3)46(67)62-42(52(73)74)25-26-44(66)64(7)35(6)49(70)58-34(5)48(69)61-40(17-12-16-36-20-22-38(65)23-21-36)51(72)63-45(53(75)76)33(4)47(68)60-41(50(71)59-39)18-13-27-57-54(55)56/h9-11,14-15,19-24,28,31-34,39-43,45,65H,6,12-13,16-18,25-27,29H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,67)(H,63,72)(H,73,74)(H,75,76)(H4,55,56,57)/b24-19+,30-28+/t31-,32-,33-,34+,39-,40-,41-,42+,43-,45+/m0/s1", "smiles": "O=C(CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC1=CC=CC=C1)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N2)CCCC3=CC=C(O)C=C3)=O)=O)=O)=O)N(C)C(C(N[C@@H](C2=O)C)=O)=C"}, {"compound_id": 2323925, "pref_name": "TILARGININE", "inchikey": "NTNWOCRCBQPEKQ-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1", "smiles": "CNC(=N)NCCC[C@H](N)C(=O)O"}, {"compound_id": 3224155, "pref_name": "2-BROMOBENZYL ALCOHOL", "inchikey": "IOWGHQGLUMEZKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2", "smiles": "OCc1c(Br)cccc1"}, {"compound_id": 3241786, "pref_name": "N,N-DIMETHYL-4-NITRO-2-CHLOROANILINE", "inchikey": "OZKAWTHGBGLZKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN2O2/c1-10(2)8-4-3-6(11(12)13)5-7(8)9/h3-5H,1-2H3", "smiles": "CN(C)c1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3437486, "pref_name": "4-[4-(4-ISOPROPYL-PIPERAZIN-1-YL)-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO]]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "UEGGBRRDUSCJCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24F3N9O/c1-16(2)37-9-11-38(12-10-37)24-34-23(33-18-8-7-17(14-30)20(13-18)26(27,28)29)35-25(36-24)39-22-19-5-3-4-6-21(19)31-15-32-22/h3-8,13,15-16H,9-12H2,1-2H3,(H,33,34,35,36)", "smiles": "CC(C)N1CCN(CC1)c2nc(Nc3ccc(C#N)c(c3)C(F)(F)F)nc(Oc4ncnc5ccccc45)n2"}, {"compound_id": 3448449, "pref_name": "2-CHLORO-5-((2-(2-(ETHYLTHIO)-1-NITROETHYLIDENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "DSHWWPMOLSFNCS-ACCUITESSA-N", "inchi": "InChI=1S/C13H17ClN4O2S/c1-2-21-9-11(18(19)20)13-15-5-6-17(13)8-10-3-4-12(14)16-7-10/h3-4,7,15H,2,5-6,8-9H2,1H3/b13-11+", "smiles": "CCSC\\C(=C/1\\NCCN1Cc2ccc(Cl)nc2)\\[N+](=O)[O-]"}, {"compound_id": 3436681, "pref_name": "9-HYDROXY-5-PHENYL-8H-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6-ONE", "inchikey": "CORVITAFMZRSCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O5/c20-18-12-7-15-14(23-9-24-15)6-11(12)16(10-4-2-1-3-5-10)17-13(18)8-22-19(17)21/h1-7,20H,8-9H2", "smiles": "Oc1c2COC(=O)c2c(c3ccccc3)c4cc5OCOc5cc14"}, {"compound_id": 2321360, "pref_name": "COLFOSCERIL PALMITATE", "inchikey": "KILNVBDSWZSGLL-KXQOOQHDSA-N", "inchi": 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"pref_name": "FDL169", "inchikey": "XRPSUWYWZUQALB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3", "smiles": "CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1"}, {"compound_id": 3236256, "pref_name": "5,9-DIMETHYL-4,8-DECADIEN-3-OL", "inchikey": "PQUSMVMWVMGVGN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-5-12(13)9-11(4)8-6-7-10(2)3/h7,9,12-13H,5-6,8H2,1-4H3", "smiles": "OC(C=C(C)CCC=C(C)C)CC"}, {"compound_id": 3195505, "pref_name": "3-(P-CUMENYL)-1,3-DIMETHYLBUTYL ACETATE", "inchikey": "YOAFYFRIGIIHLI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O2/c1-12(2)15-7-9-16(10-8-15)17(5,6)11-13(3)19-14(4)18/h7-10,12-13H,11H2,1-6H3", "smiles": "O=C(OC(C)CC(C1=CC=C(C=C1)C(C)C)(C)C)C"}, {"compound_id": 2324961, "pref_name": "SB-756050", "inchikey": "GJUFPAZNBPFNRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3", "smiles": "COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC"}, {"compound_id": 3252055, "pref_name": "DIAZENE, BIS(2-CHLOROPHENYL)-", "inchikey": "FIQUJBRQBIUISO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2N2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H/b16-15+", "smiles": "Clc1ccccc1N=Nc1ccccc1Cl"}, {"compound_id": 3200161, "pref_name": "17-PENTATRIACONTENE", "inchikey": "BLCUZCCTSBVFSV-LAPDZXRHSA-N", "inchi": "InChI=1S/C35H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35H,3-32,34H2,1-2H3/b35-33+", "smiles": "CCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCC"}, {"compound_id": 3231972, "pref_name": "4-METHYL-1H-INDENE", "inchikey": "IRAWLGHJHQBREM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10/c1-8-4-2-5-9-6-3-7-10(8)9/h2-5,7H,6H2,1H3", "smiles": "Cc1cccc2c1C=CC2"}, {"compound_id": 3203780, "pref_name": "HEXADECANOIC ACID, (2E)-3,7-DIMETHYL-2,6-OCTADIENYL ESTER", "inchikey": "CRFQQFDSKWNZIZ-YYDJUVGSSA-N", "inchi": "InChI=1S/C26H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(27)28-23-22-25(4)20-18-19-24(2)3/h19,22H,5-18,20-21,23H2,1-4H3/b25-22+", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC=C(/C)CCC=C(C)C"}, {"compound_id": 3196300, "pref_name": "C.I. REACTIVE RED 45", "inchikey": "VDRVAKOAJJOPAD-BGSWCMMMSA-K", "inchi": "InChI=1S/C27H22ClN7O10S3/c1-14-8-9-18(20(10-14)47(40,41)42)33-34-23-21(48(43,44)45)12-15-11-17(46(37,38)39)13-19(22(15)24(23)36)29-26-30-25(28)31-27(32-26)35(2)16-6-4-3-5-7-16/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)/b34-33+", "smiles": "[Na+].[Na+].[Na+].CN(c1ccccc1)c1nc(Cl)nc(Nc2c3c(O)c(N=Nc4c(cc(C)cc4)S(=O)(=O)O)c(cc3cc(c2)S(=O)(=O)O)S(=O)(=O)O)n1"}, {"compound_id": 2125795, "pref_name": "ANAMORELIN", "inchikey": "VQPFSIRUEPQQPP-MXBOTTGLSA-N", "inchi": "InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1", "smiles": "CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1"}, {"compound_id": 3442779, "pref_name": "3,5-BIS(P-CHLOROPHENYL)-N-HYDROXYMETHYLENE-TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "XZIFWIMECSMWOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2NO3S/c18-14-5-1-12(2-6-14)16-9-24(22,23)10-17(20(16)11-21)13-3-7-15(19)8-4-13/h1-8,16-17,21H,9-11H2", "smiles": "OCN1C(CS(=O)(=O)CC1c2ccc(Cl)cc2)c3ccc(Cl)cc3"}, {"compound_id": 3450005, "pref_name": "4-MESITYL-2,2-DIMETHYL-1-(METHYLSULFONYLOXY)-5-OXO-2,5-DIHYDRO-1H-PYRROL-3-YL 3,3-DIMETHYLBUTANOATE", "inchikey": "UFBRHVWUGORUJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO6S/c1-13-10-14(2)17(15(3)11-13)18-19(28-16(24)12-21(4,5)6)22(7,8)23(20(18)25)29-30(9,26)27/h10-11H,12H2,1-9H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C(C)(C)N(OS(=O)(=O)C)C2=O)c(C)c1"}, {"compound_id": 3443092, "pref_name": "6-METHYL-2,4-BIS[(4-METHYLENE-5-OXO-2-PHENYLTETRAHYDROFURAN-2-YL)METHYL]-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "CJIVOWQMVXCCHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25N3O6/c1-18-14-27(36-24(18)33,21-10-6-4-7-11-21)16-30-23(32)20(3)29-31(26(30)35)17-28(15-19(2)25(34)37-28)22-12-8-5-9-13-22/h4-13H,1-2,14-17H2,3H3", "smiles": "CC1=NN(CC2(CC(=C)C(=O)O2)c3ccccc3)C(=O)N(CC4(CC(=C)C(=O)O4)c5ccccc5)C1=O"}, {"compound_id": 3446537, "pref_name": "3-CHLORO-N-(3-(METHYLSULFINYL)-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "DCSOWEQVIFMEFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClF6N4O5S/c1-31(30)11-6(14(19,20)21)3-8(24(26)27)9(10(11)25(28)29)23-12-7(15)2-5(4-22-12)13(16,17)18/h2-4H,1H3,(H,22,23)", "smiles": "C[S+]([O-])c1c(cc(c(Nc2ncc(cc2Cl)C(F)(F)F)c1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3447585, "pref_name": "2-(7-FLUORO-4-(3-IODOPROP-2-YNYL)-3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)-4,5,6,7-TETRAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "GNUPPRKXERGDAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14FIN2O4/c20-13-8-16-15(22(7-3-6-21)17(24)10-27-16)9-14(13)23-18(25)11-4-1-2-5-12(11)19(23)26/h8-9H,1-2,4-5,7,10H2", "smiles": "Fc1cc2OCC(=O)N(CC#CI)c2cc1N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3234446, "pref_name": "REPIRINAST", "inchikey": "NFQIAEMCQGTTIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)", "smiles": "CC(C)CCOC(=O)C1=CC(=O)C2=C(O1)c3ccc(C)c(C)c3NC2=O"}, {"compound_id": 3228981, "pref_name": "2,2',3,3',4,6'-HEXABROMOBIPHENYL", "inchikey": "XKHIVUOSQAVYRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H", "smiles": "BrC1=CC=C(C(Br)=C1Br)C1=C(Br)C=CC(Br)=C1Br"}, {"compound_id": 3443057, "pref_name": "7-CHLORO-1-CYCLOPROPYL-6-FLUORO-N'-(4-FLUOROBENZYLIDENE)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "XABUNWMFYRXVRD-OPVMPGTRSA-N", "inchi": "InChI=1S/C20H14ClF2N3O2/c21-16-8-18-14(7-17(16)23)19(27)15(10-26(18)13-5-6-13)20(28)25-24-9-11-1-3-12(22)4-2-11/h1-4,7-10,13H,5-6H2,(H,25,28)/b24-9-", "smiles": "Fc1ccc(\\C=N/NC(=O)C2=CN(C3CC3)c4cc(Cl)c(F)cc4C2=O)cc1"}, {"compound_id": 3215059, "pref_name": "C.I. PIGMENT RED 169", "inchikey": "AHTNVBJVLMADDQ-RULMAUPOSA-N", "inchi": "InChI=1S/C28H30N2O3/c1-6-18-10-9-11-19(26(18)28(31)32)27-20-12-16(4)22(29-7-2)14-24(20)33-25-15-23(30-8-3)17(5)13-21(25)27/h9-15,29H,6-8H2,1-5H3,(H,31,32)/b30-23+", "smiles": "CCc1cccc(c1C(=O)O)c2c3cc(c(cc3oc-4c/c(=NCC)/c(cc24)C)NCC)C.[Fe].[Cu]"}, {"compound_id": 3226411, "pref_name": "TETRASODIUM N,N'-[3H-2,1-BENZOXATHIOL-3-YLIDENEBIS[[6-HYDROXY-5-ISOPROPYL-2-METHYLPHEN-3,1-YLENE]METHYLENE]]BIS[N-(CARBOXYLATOMETHYL)AMINOACETATE] S,S-DIOXIDE", "inchikey": "DIZZDZCUMBBRSG-UHFFFAOYSA-J", "inchi": "InChI=1/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4", "smiles": "CC(C)c1cc(c(C)c(CN(CC(=O)O[Na])CC(=O)O[Na])c1O)C2(OS(=O)(=O)c3ccccc23)c4cc(C(C)C)c(O)c(CN(CC(=O)O[Na])CC(=O)O[Na])c4C"}, {"compound_id": 3451356, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N-(2-(3-NITROPHENYL)-4-OXOTHIAZOLIDIN-3-YL)PROPANAMIDE", "inchikey": "SCQLIQIBCHUZKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl3N3O5S/c1-9(29-15-7-13(20)12(19)6-14(15)21)17(26)22-23-16(25)8-30-18(23)10-3-2-4-11(5-10)24(27)28/h2-7,9,18H,8H2,1H3,(H,22,26)", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN2C(SCC2=O)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3251406, "pref_name": "3-BROMO-5-METHYLFURAN-2(5H)-ONE", "inchikey": "QBONKIWPMYSFGP-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5BrO2/c1-3-2-4(6)5(7)8-3/h2-3H,1H3", "smiles": "O=C1OC(C=C1Br)C"}, {"compound_id": 2127486, "pref_name": "NARATRIPTAN", "inchikey": "AMKVXSZCKVJAGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3", "smiles": "CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1"}, {"compound_id": 3428308, "pref_name": "2-BENZYL-4-BROMO-NAPHTHALEN-1-OL ", "inchikey": "AMFQREJTNUBNEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrO/c18-16-11-13(10-12-6-2-1-3-7-12)17(19)15-9-5-4-8-14(15)16/h1-9,11,19H,10H2", "smiles": "Oc1c(Cc2ccccc2)cc(Br)c3ccccc13"}, {"compound_id": 3450488, "pref_name": "2,8-DINITRO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "QJICIULHMZNJGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4O4/c20-18(21)12-1-3-14-10(5-12)7-17-9-16(14)8-11-6-13(19(22)23)2-4-15(11)17/h1-6H,7-9H2", "smiles": "[O-][N+](=O)c1ccc2N3CN(Cc2c1)c4ccc(cc4C3)[N+](=O)[O-]"}, {"compound_id": 2127946, "pref_name": "PSORALEN", "inchikey": "ZCCUUQDIBDJBTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H", "smiles": "O=c1ccc2cc3ccoc3cc2o1"}, {"compound_id": 2127238, "pref_name": "LONIDAMINE", "inchikey": "WDRYRZXSPDWGEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)", "smiles": "O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12"}, {"compound_id": 3238019, "pref_name": "OCTADECANE, 1-(ETHENYLOXY)-", "inchikey": "QJJDJWUCRAPCOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2/h4H,2-3,5-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOC=C"}, {"compound_id": 3458832, "pref_name": "3-(4-METHOXYPHENYL)-4-((4-NITROBENZO[D]THIAZOL-2-YLAMINO)METHYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "RLGZLTJITBMDFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N5O5S/c1-26-11-7-5-10(6-8-11)21-13(16(23)27-20-21)9-18-17-19-15-12(22(24)25)3-2-4-14(15)28-17/h2-8H,9H2,1H3,(H-,18,19,20,23)", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3nc4c(cccc4s3)[N+](=O)[O-]"}, {"compound_id": 3252192, "pref_name": "POLYOXYETHYLENE(10) NONYLPHENOL ETHER", "inchikey": "BSZNKPSUDHKEJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H64O11/c1-2-3-4-5-6-7-8-11-34-12-9-13-35(32-34)46-15-10-14-37-16-17-38-18-19-39-20-21-40-22-23-41-24-25-42-26-27-43-28-29-44-30-31-45-33-36/h9,12-13,32,36H,2-8,10-11,14-31,33H2,1H3", "smiles": "CCCCCCCCCc1cccc(OCCCOCCOCCOCCOCCOCCOCCOCCOCCOCO)c1"}, {"compound_id": 3237801, "pref_name": "P-NITROPHENYL N-((BENZYLOXY)CARBONYL)-L-LEUCINATE", "inchikey": "UALXQWNUXKECJD-SFHVURJKSA-N", "inchi": "InChI=1S/C20H22N2O6/c1-14(2)12-18(21-20(24)27-13-15-6-4-3-5-7-15)19(23)28-17-10-8-16(9-11-17)22(25)26/h3-11,14,18H,12-13H2,1-2H3,(H,21,24)/t18-/m0/s1", "smiles": "CC(C)CC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3225310, "pref_name": "MIPAFOX", "inchikey": "UOSHUBFBCPGQAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16FN2OP/c1-5(2)8-11(7,10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)", "smiles": "CC(C)NP(=O)(F)NC(C)C"}, {"compound_id": 2319248, "pref_name": "PHENOTHRIN", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3", "smiles": "CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C"}, {"compound_id": 3451978, "pref_name": "N-(4-BROMOPHENYL)-2-(1-(4-HYDROXYPHENYL)ETHYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "XIMVHKYUZRNOHH-VCHYOVAHSA-N", "inchi": "InChI=1S/C15H14BrN3O2/c1-10(11-2-8-14(20)9-3-11)18-19-15(21)17-13-6-4-12(16)5-7-13/h2-9,20H,1H3,(H2,17,19,21)/b18-10+", "smiles": "C\\C(=N/NC(=O)Nc1ccc(Br)cc1)\\c2ccc(O)cc2"}, {"compound_id": 3458064, "pref_name": "1-{[2'-(5-METHYL-1,3,4-OXADIAZOL-2-YL)BIPHENYL-4-YL]METHYL}PIPERAZINE", "inchikey": "SORCPDOQLRTRNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O/c1-15-22-23-20(25-15)19-5-3-2-4-18(19)17-8-6-16(7-9-17)14-24-12-10-21-11-13-24/h2-9,21H,10-14H2,1H3", "smiles": "Cc1oc(nn1)c2ccccc2c3ccc(CN4CCNCC4)cc3"}, {"compound_id": 3227326, "pref_name": "DIETHYL 2,2'-DITHIOBISBENZOATE", "inchikey": "RUOMYSSJJNEDSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O4S2/c1-3-21-17(19)13-9-5-7-11-15(13)23-24-16-12-8-6-10-14(16)18(20)22-4-2/h5-12H,3-4H2,1-2H3", "smiles": "CCOC(=O)c1ccccc1SSc1c(cccc1)C(=O)OCC"}, {"compound_id": 3122842, "pref_name": "BEVANTOLOL", "inchikey": "HXLAFSUPPDYFEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3", "smiles": "COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC"}, {"compound_id": 3433728, "pref_name": "NONYLACETATE", "inchikey": "GJQIMXVRFNLMTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)C"}, {"compound_id": 3246280, "pref_name": "4-{4-[(PROP-1-EN-2-YL)OXY]BENZENE-1-SULFONYL}PHENOL", "inchikey": "AOJRCFAKFJWOCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4S/c1-11(2)19-13-5-9-15(10-6-13)20(17,18)14-7-3-12(16)4-8-14/h3-10,16H,1H2,2H3", "smiles": "CC(=C)OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1"}, {"compound_id": 3239065, "pref_name": "N-[6-[(2-CYANO-4,6-DINITROPHENYL)AZO]-1-ETHYL-1,2,3,4-TETRAHYDRO-2,2,4-TRIMETHYLQUINOLIN-7-YL]PROPIONAMIDE", "inchikey": "AHKSRSQWXRJWII-UHFFFAOYSA-N", "inchi": "InChI=1/C24H27N7O5/c1-6-22(32)26-18-11-20-17(14(3)12-24(4,5)29(20)7-2)10-19(18)27-28-23-15(13-25)8-16(30(33)34)9-21(23)31(35)36/h8-11,14H,6-7,12H2,1-5H3,(H,26,32)", "smiles": "N#CC=1C=C(C=C(C1N=NC=2C=C3C(=CC2NC(=O)CC)N(CC)C(C)(C)CC3C)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3210135, "pref_name": "2-HYDROXY-4-METHYLVALEROPHENONE", "inchikey": "JFQYMWVEDFSQBG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-9(2)8-11(13)12(14)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3", "smiles": "O=C(C=1C=CC=CC1)C(O)CC(C)C"}, {"compound_id": 2324212, "pref_name": "SILVER DIAMMINE FLUORIDE", "inchikey": "FJKGRAZQBBWYLG-UHFFFAOYSA-M", "inchi": "InChI=1S/Ag.FH.2H3N/h;1H;2*1H3/q+1;;;/p-1", "smiles": "F[Ag].N.N"}, {"compound_id": 3458944, "pref_name": "2-(E)-BENZYLIDENE-6-(N-METHYL-N-(P-TOLYL)AMINOMETHYL)CYCLOHEXANONE", "inchikey": "GTXALPOIPGBHFM-XDJHFCHBSA-N", "inchi": "InChI=1S/C22H25NO/c1-17-11-13-21(14-12-17)23(2)16-20-10-6-9-19(22(20)24)15-18-7-4-3-5-8-18/h3-5,7-8,11-15,20H,6,9-10,16H2,1-2H3/b19-15+", "smiles": "CN(CC1CCC\\C(=C/c2ccccc2)\\C1=O)c3ccc(C)cc3"}, {"compound_id": 3228176, "pref_name": "2,6-DICHLOROSTYRENE", "inchikey": "YJCVRMIJBXTMNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2/c1-2-6-7(9)4-3-5-8(6)10/h2-5H,1H2", "smiles": "Clc1cccc(Cl)c1C=C"}, {"compound_id": 3433476, "pref_name": "(1S,4S,5R,9S,10R,13R)-N-(4-AMINOBUTYL)-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECANE-5-CARBOXAMIDE", "inchikey": "XAEMYWUNMIHXPL-LKLHZAERSA-N", "inchi": "InChI=1S/C24H40N2O/c1-17-15-24-12-9-19-22(2,20(24)8-7-18(17)16-24)10-6-11-23(19,3)21(27)26-14-5-4-13-25/h18-20H,1,4-16,25H2,2-3H3,(H,26,27)/t18?,19-,20-,22+,23+,24+/m0/s1", "smiles": "C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@H](CC[C@@H]23)C(=C)C4)C(=O)NCCCCN"}, {"compound_id": 2322254, "pref_name": "ALTROPANE I-123", "inchikey": "GTQLIPQFXVKRKJ-HYRAKNMCSA-N", "inchi": "InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1/i20-4", "smiles": "COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C/C=C/[123I]"}, {"compound_id": 3206441, "pref_name": "1,1,3,3-TETRAFLUOROACETONE", "inchikey": "QAPXLUZMMFIIBI-UHFFFAOYSA-N", "inchi": "InChI=1/C3H2F4O/c4-2(5)1(8)3(6)7/h2-3H", "smiles": "O=C(C(F)F)C(F)F"}, {"compound_id": 3236121, "pref_name": "(6'R)-\u00df,E-CAROTENE-3(R),3'(R)-DIOL DIPALMITATE", "inchikey": "YHGJHDJZIOYZIR-URPSFYETSA-N", "inchi": "InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C(C)(C)C1)C"}, {"compound_id": 3205770, "pref_name": "C.I. DIRECT VIOLET 9, DISODIUM SALT", "inchikey": "WXYONRHRWMFURG-NDRCTJIESA-L", "inchi": "InChI=1S/C30H25N5O8S2/c1-18-14-26(27(43-2)17-25(18)33-32-21-8-11-23(12-9-21)44(37,38)39)34-35-29-28(45(40,41)42)16-19-15-22(10-13-24(19)30(29)36)31-20-6-4-3-5-7-20/h3-17,31,34H,1-2H3,(H,37,38,39)(H,40,41,42)/b33-32+,35-29+", "smiles": "[Na+].[Na+].COc1c(N/N=C2/C(=O)c3c(cc(Nc4ccccc4)cc3)C=C2S(=O)(=O)[O-])cc(C)c(c1)N=Nc1ccc(cc1)S(=O)(=O)[O-]"}, {"compound_id": 3226252, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-HEXADECAOXAHEXACONTAN-1-OL", "inchikey": "SCHZNTAOTOHPSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H90O17/c1-2-3-4-5-6-7-8-9-10-11-13-46-15-17-48-19-21-50-23-25-52-27-29-54-31-33-56-35-37-58-39-41-60-43-44-61-42-40-59-38-36-57-34-32-55-30-28-53-26-24-51-22-20-49-18-16-47-14-12-45/h45H,2-44H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3450389, "pref_name": "3-(2-CHLOROPYRIDIN-4-YL)-N-PHENETHYL-3-P-TOLYLACRYLAMIDE", "inchikey": "XDZMAFRNCWFKEY-PGMHBOJBSA-N", "inchi": "InChI=1S/C23H21ClN2O/c1-17-7-9-19(10-8-17)21(20-12-14-25-22(24)15-20)16-23(27)26-13-11-18-5-3-2-4-6-18/h2-10,12,14-16H,11,13H2,1H3,(H,26,27)/b21-16-", "smiles": "Cc1ccc(cc1)\\C(=C\\C(=O)NCCc2ccccc2)\\c3ccnc(Cl)c3"}, {"compound_id": 3206568, "pref_name": "BUTANAMIDE, N-PHENYL-", "inchikey": "UHANVDZCDNSILX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-2-6-10(12)11-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,11,12)", "smiles": "CCCC(=O)Nc1ccccc1"}, {"compound_id": 2320102, "pref_name": "OLACAFTOR", "inchikey": "NHOUNZMCSIHKHJ-FQEVSTJZSA-N", "inchi": "InChI=1S/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34)/t20-/m0/s1", "smiles": "CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3)c(N3C[C@@H](C)CC3(C)C)n2)c1"}, {"compound_id": 3227610, "pref_name": "TRAVERSIANAL", "inchikey": "QXVAWAHULUVLPT-FHIBGDQLSA-N", "inchi": "InChI=1S/C20H28O3/c1-12(2)15-7-8-19(4)10-17-13(3)9-18(22)20(17,23)14(11-21)5-6-16(15)19/h5,11,13,15-17,23H,1,6-10H2,2-4H3/b14-5-/t13-,15-,16+,17-,19-,20+/m1/s1", "smiles": "C[C@@H]1CC(=O)[C@]/2([C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)C(=C)C)C)O"}, {"compound_id": 3215878, "pref_name": "2,4,6-TRIS-(2,4,6-TRIBROMOPHENOXY)-1,3,5-TRIAZINE", "inchikey": "BDFBPPCACYFGFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H6Br9N3O3/c22-7-1-10(25)16(11(26)2-7)34-19-31-20(35-17-12(27)3-8(23)4-13(17)28)33-21(32-19)36-18-14(29)5-9(24)6-15(18)30/h1-6H", "smiles": "Brc1cc(Br)c(Oc2nc(Oc3c(Br)cc(Br)cc3Br)nc(Oc3c(Br)cc(Br)cc3Br)n2)c(Br)c1"}, {"compound_id": 3197315, "pref_name": "3-[(2,6-DIDEOXY-4-O-PENTOPYRANOSYLHEXOPYRANOSYL)OXY]-5,14-DIHYDROXY-19-OXOCARD-20(22)-ENOLIDE (ERYCHROSIDE)", "inchikey": "GPMRZMZJGUPWPZ-BRBRUXTHSA-N", "inchi": "InChI=1S/C34H50O13/c1-17-29(47-30-28(40)27(39)24(37)15-44-30)23(36)12-26(45-17)46-19-3-8-32(16-35)21-4-7-31(2)20(18-11-25(38)43-14-18)6-10-34(31,42)22(21)5-9-33(32,41)13-19/h11,16-17,19-24,26-30,36-37,39-42H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27+,28-,29-,30+,31-,32+,33+,34+/m1/s1", "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O"}, {"compound_id": 3439783, "pref_name": "N'-BENZYLIDENE-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "XYNIIPJCPIRJHI-OQLLNIDSSA-N", "inchi": "InChI=1S/C14H16N4O2/c1-11-7-8-14(20)18(17-11)10-13(19)16-15-9-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,16,19)/b15-9+", "smiles": "CC1=NN(CC(=O)N\\N=C\\c2ccccc2)C(=O)CC1"}, {"compound_id": 3234679, "pref_name": "1H-INDOLE-3-ACETIC ACID, 2-CHLORO-1-PHENYL-", "inchikey": "VQBVHVQOXIDVBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNO2/c17-16-13(10-15(19)20)12-8-4-5-9-14(12)18(16)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)", "smiles": "OC(=O)Cc1c(Cl)n(-c2ccccc2)c2ccccc12"}, {"compound_id": 3201663, "pref_name": "DITHIOOXAMIDE", "inchikey": "OAEGRYMCJYIXQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)", "smiles": "NC(=S)C(=S)N"}, {"compound_id": 3448037, "pref_name": "13-METHYLDIHYDROBERBERINE N-METHYL CHLORIDE SALT", "inchikey": "REPFVVKYJXFRQN-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H24NO4.ClH/c1-13-15-5-6-18(24-3)22(25-4)17(15)11-23(2)8-7-14-9-19-20(27-12-26-19)10-16(14)21(13)23;/h5-6,9-10H,7-8,11-12H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].COc1ccc2C(=C3c4cc5OCOc5cc4CC[N+]3(C)Cc2c1OC)C"}, {"compound_id": 3446546, "pref_name": "3-CHLORO-N-(2,6-DINITRO-4-(TRIFLUOROMETHYL)-3-(2-(TRIFLUOROMETHYL)PHENOXY)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "JJZINMJQMPVSCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H8ClF9N4O5/c21-11-5-8(18(22,23)24)7-31-17(11)32-14-12(33(35)36)6-10(20(28,29)30)16(15(14)34(37)38)39-13-4-2-1-3-9(13)19(25,26)27/h1-7H,(H,31,32)", "smiles": "[O-][N+](=O)c1cc(c(Oc2ccccc2C(F)(F)F)c(c1Nc3ncc(cc3Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3436658, "pref_name": "3-METHYL-4-(3-METHYLISOXAZOL-5-YL)-1-(4-PHENYLTHIAZOL-2-YL)-1H-PYRAZOL-5-OL", "inchikey": "RWYWQFZYOGUFPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O2S/c1-10-8-14(23-20-10)15-11(2)19-21(16(15)22)17-18-13(9-24-17)12-6-4-3-5-7-12/h3-9,22H,1-2H3", "smiles": "Cc1cc(on1)c2c(C)nn(c2O)c3nc(cs3)c4ccccc4"}, {"compound_id": 3451777, "pref_name": "1-(4-AMINOPHENYL)-3-(3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "UPORNSJTCPUYNK-RUDMXATFSA-N", "inchi": "InChI=1S/C15H12N2O3/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(10-11)17(19)20/h1-10H,16H2/b9-4+", "smiles": "Nc1ccc(cc1)C(=O)\\C=C\\c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3238438, "pref_name": "ERMANIN", "inchikey": "RJCJVIFSIXKSAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14-12(19)7-10(18)8-13(14)23-16/h3-8,18-19H,1-2H3", "smiles": "COc1ccc(cc1)c1c(OC)c(=O)c2c(o1)cc(O)cc2O"}, {"compound_id": 3236422, "pref_name": "M-[[4-[[4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-1-NAPHTHYL]AZO]BENZENESULPHONIC ACID", "inchikey": "FKHADEPATJCRGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H25N5O5S/c32-16-14-31(15-17-33)21-10-8-19(9-11-21)27-29-25-12-13-26(24-7-2-1-6-23(24)25)30-28-20-4-3-5-22(18-20)37(34,35)36/h1-13,18,32-33H,14-17H2,(H,34,35,36)", "smiles": "O=S(=O)(O)C=1C=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=C3)N(CCO)CCO)C=4C=CC=CC24)C1"}, {"compound_id": 3436582, "pref_name": "1-(4-FLUOROPHENYL)-3-(6-METHOXYBENZOTHIAZOL-2-YL)UREA", "inchikey": "XLDXXNFUGHTPOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12FN3O2S/c1-21-11-6-7-12-13(8-11)22-15(18-12)19-14(20)17-10-4-2-9(16)3-5-10/h2-8H,1H3,(H2,17,18,19,20)", "smiles": "COc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1"}, {"compound_id": 3227006, "pref_name": "1,4-ANHYDRO-D-GLUCITOL TETRAACETATE", "inchikey": "XYTVZFGQLPBQQL-XJFOESAGSA-N", "inchi": "InChI=1/C14H20O9/c1-7(15)19-5-11(21-8(2)16)13-14(23-10(4)18)12(6-20-13)22-9(3)17/h11-14H,5-6H2,1-4H3", "smiles": "O=C(OCC(OC(=O)C)C1OCC(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3221588, "pref_name": "2,5-DI(2-NAPHTHYL)-1,3,4-OXADIAZOLE", "inchikey": "NQDGITXYARLRTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14N2O/c1-3-7-17-13-19(11-9-15(17)5-1)21-23-24-22(25-21)20-12-10-16-6-2-4-8-18(16)14-20/h1-14H", "smiles": "o1c(nnc1c1ccc2ccccc2c1)c1ccc2ccccc2c1"}, {"compound_id": 3217183, "pref_name": "[[(6-AMINOHEXYL)AMINO]METHYL]DIMETHYLPHENOL", "inchikey": "VSYBJJHDKLKCLK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26N2O/c1-12-7-8-15(18)14(13(12)2)11-17-10-6-4-3-5-9-16/h7-8,17-18H,3-6,9-11,16H2,1-2H3", "smiles": "OC1=CC=C(C(=C1CNCCCCCCN)C)C"}, {"compound_id": 3257907, "pref_name": "MIDAMALINE", "inchikey": "VFSSTMGMWLZGCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN4/c1-22(2)10-11-23(15-6-4-3-5-7-15)13-18-20-16-9-8-14(19)12-17(16)21-18/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)", "smiles": "CN(C)CCN(Cc1[nH]c2cc(Cl)ccc2n1)c3ccccc3"}, {"compound_id": 3220150, "pref_name": "TRIMETHYL(A-METHYLBENZYL)AMMONIUM BROMIDE", "inchikey": "XLQFPGSOWUYDMY-UHFFFAOYSA-M", "inchi": "InChI=1/C11H18N.BrH/c1-10(12(2,3)4)11-8-6-5-7-9-11;/h5-10H,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].C=1C=CC(=CC1)C(C)[N+](C)(C)C"}, {"compound_id": 3197674, "pref_name": "TRANS-STILBENE", "inchikey": "PJANXHGTPQOBST-VAWYXSNFSA-N", "inchi": "InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+", "smiles": "C(=Cc1ccccc1)/c1ccccc1"}, {"compound_id": 3212022, "pref_name": "8-(1-ETHOXYETHOXY)-2,6-DIMETHYLOCT-2-ENE", "inchikey": "SPEUXEXTPNHKBM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-6-15-14(5)16-11-10-13(4)9-7-8-12(2)3/h8,13-14H,6-7,9-11H2,1-5H3", "smiles": "O(CC)C(OCCC(C)CCC=C(C)C)C"}, {"compound_id": 3238508, "pref_name": "M-TOLYL CHLOROFORMATE", "inchikey": "JXYLZACPFSDBPR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7ClO2/c1-6-3-2-4-7(5-6)11-8(9)10/h2-5H,1H3", "smiles": "O=C(Cl)OC1=CC=CC(=C1)C"}, {"compound_id": 3195385, "pref_name": "PHOSPHINE, TRIS(3-METHYLPHENYL)-", "inchikey": "LFNXCUNDYSYVJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21P/c1-16-7-4-10-19(13-16)22(20-11-5-8-17(2)14-20)21-12-6-9-18(3)15-21/h4-15H,1-3H3", "smiles": "Cc1cc(ccc1)P(c1cc(C)ccc1)c1cc(C)ccc1"}, {"compound_id": 3255037, "pref_name": "2,6-DITHIOXOTETRAHYDRO-4H-1,3,5-THIADIAZIN-4-ONE", "inchikey": "FZBNEDQJQRMCNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2N2OS3/c6-1-4-2(7)9-3(8)5-1/h(H2,4,5,6,7,8)", "smiles": "O=c1[nH]c(=S)sc(=S)[nH]1"}, {"compound_id": 3261450, "pref_name": "2-METHYLNON-2-EN-4-ONE", "inchikey": "LVVHLEIGMGTYJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-4-5-6-7-10(11)8-9(2)3/h8H,4-7H2,1-3H3", "smiles": "CCCCCC(=O)C=C(C)C"}, {"compound_id": 3208473, "pref_name": "C11, 8 EO CARBOXYMETHYLATED ACID", "inchikey": "ZXTCTXVJMCHFSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H54O10/c1-2-3-4-5-6-7-8-9-10-11-30-12-13-31-14-15-32-16-17-33-18-19-34-20-21-35-22-23-36-24-25-37-26-27(28)29/h2-26H2,1H3,(H,28,29)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC"}, {"compound_id": 3203475, "pref_name": "(2-ETHYLHEXYL) DIHYDROGEN 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE", "inchikey": "NWMWIZWLHXMUGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O7/c1-3-5-6-10(4-2)9-21-12(17)8-14(20,13(18)19)7-11(15)16/h10,20H,3-9H2,1-2H3,(H,15,16)(H,18,19)", "smiles": "O=C(O)CC(O)(C(=O)O)CC(=O)OCC(CC)CCCC"}, {"compound_id": 3199089, "pref_name": "P-(2-(DIMETHYLAMINO)ETHOXY)BENZYLAMINE", "inchikey": "OBHPRQNPNGQGCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3", "smiles": "CN(C)CCOc1ccc(CN)cc1"}, {"compound_id": 3432779, "pref_name": "2-HYDROXY-4-(1,3-DIOXOISOINDOLIN-2-YL)BENZOIC ACID ", "inchikey": "JOSOUQLGXHXQDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9NO5/c17-12-7-8(5-6-11(12)15(20)21)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-7,17H,(H,20,21)", "smiles": "OC(=O)c1ccc(cc1O)N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3240058, "pref_name": "4-METHOXYPHENYL METHACRYLATE", "inchikey": "WIZMCLXMWBKNKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c1-8(2)11(12)14-10-6-4-9(13-3)5-7-10/h4-7H,1H2,2-3H3", "smiles": "COc1ccc(OC(=O)C(=C)C)cc1"}, {"compound_id": 3215156, "pref_name": "2,4-IMIDAZOLIDINEDIONE, 1,3-DIBROMO-5-ETHYL-5-METHYL-", "inchikey": "HQOOUNQDRWCNFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8Br2N2O2/c1-3-6(2)4(11)9(7)5(12)10(6)8/h3H2,1-2H3", "smiles": "CCC1(C)N(Br)C(=O)N(Br)C1=O"}, {"compound_id": 3236577, "pref_name": "1,3-PROPANEDIAMINE, N,N,N'-TRIMETHYL-", "inchikey": "SORARJZLMNRBAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2/c1-7-5-4-6-8(2)3/h7H,4-6H2,1-3H3", "smiles": "C[NH2+]CCC[NH+](C)C"}, {"compound_id": 3215281, "pref_name": "CHEMBL184786", "inchikey": "BDCZFOHEQGRTBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23Br2NO3S/c1-20(18,19)16-13(17)11-9-7-5-3-2-4-6-8-10-12(14)15/h10H,2-9,11H2,1H3,(H,16,17)", "smiles": "CS(=O)(=O)NC(=O)CCCCCCCCCC=C(Br)Br"}, {"compound_id": 3238128, "pref_name": "DIPHENYLMETHYL 2-(AMINOOXY)-2-METHYLPROPIONATE", "inchikey": "QRRMFTHXRXKGRY-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19NO3/c1-17(2,21-18)16(19)20-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,18H2,1-2H3", "smiles": "O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C(ON)(C)C"}, {"compound_id": 3435636, "pref_name": "2-AMINO-4-(3-METHYLTHIOPHEN-2-YL)-6,7-DIHYDRO-5H-CYCLOPENTA[B]PYRIDINE-3-CARBONITRILE", "inchikey": "PZWPBTQFSUYMCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3S/c1-8-5-6-18-13(8)12-9-3-2-4-11(9)17-14(16)10(12)7-15/h5-6H,2-4H2,1H3,(H2,16,17)", "smiles": "Cc1ccsc1c2c3CCCc3nc(N)c2C#N"}, {"compound_id": 3431771, "pref_name": "GLUCOSE, LIQUID", "inchikey": "WQZGKKKJIJFFOK-GASJEMHNSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1", "smiles": "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3193723, "pref_name": "ALPHA-1,2,3,4,5,6-HEXACHLOROCYCLOHEXANE (A-HCH)", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1", "smiles": "[C@@H]1([C@@H]([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl)Cl"}, {"compound_id": 3208542, "pref_name": "1-PHENYLUNDECANONE", "inchikey": "LHJBFOGCFZHBAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-12-15-17(18)16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3", "smiles": "CCCCCCCCCCC(=O)c1ccccc1"}, {"compound_id": 3219357, "pref_name": "2-CHLOROETHYL CHLOROFORMATE", "inchikey": "SVDDJQGVOFZBNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Cl2O2/c4-1-2-7-3(5)6/h1-2H2", "smiles": "ClCCOC(=O)Cl"}, {"compound_id": 3194592, "pref_name": "4-HYDROXYQUINAZOLINE", "inchikey": "QMNUDYFKZYBWQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)", "smiles": "O=c1nc[nH]c2c1cccc2"}, {"compound_id": 3208023, "pref_name": "C11 ALCOHOL, 7 EO, 2 PO", "inchikey": "RYRBWJHADADUER-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O10/c1-4-5-6-7-8-9-10-11-12-14-39-28-30(2)41-29-31(3)40-27-26-38-25-24-37-23-22-36-21-20-35-19-18-34-17-16-33-15-13-32/h30-32H,4-29H2,1-3H3", "smiles": "CCCCCCCCCCCOCC(OCC(C)OCCOCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3216308, "pref_name": "CYANOMETHYL DIETHYL PHOSPHATE", "inchikey": "IGMWDYQIKLLYQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12NO4P/c1-3-9-12(8,10-4-2)11-6-5-7/h3-4,6H2,1-2H3", "smiles": "CCOP(=O)(OCC)OCC#N"}, {"compound_id": 3197693, "pref_name": "PIPERONYL SULFOXIDE", "inchikey": "ATTZFSUZZUNHBP-UHFFFAOYNA-N", "inchi": "InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3/t15-,22-/m0/s1", "smiles": "CCCCCCCCS(=O)C(C)Cc1cc2c(OCO2)cc1"}, {"compound_id": 3234155, "pref_name": "2,5-DIMETHYLANILINE", "inchikey": "VOWZNBNDMFLQGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3", "smiles": "Cc1ccc(C)c(N)c1"}, {"compound_id": 3222355, "pref_name": "CYCLOHEXANOL, 4-(5,5,6-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)-", "inchikey": "PCFHYANYPQEMPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-4-6-13(17)7-5-11/h10-15,17H,4-9H2,1-3H3", "smiles": "CC1C2CC(CC2C2CCC(O)CC2)C1(C)C"}, {"compound_id": 2125118, "pref_name": "RALOXIFENE HYDROCHLORIDE", "inchikey": "BKXVVCILCIUCLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H", "smiles": "Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"}, {"compound_id": 3243668, "pref_name": "(E)-1-(2-ETHYL-6,6-DIMETHYL-2-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE", "inchikey": "SXTNITQLZBKANA-VMPITWQZSA-N", "inchi": "InChI=1/C14H22O/c1-5-8-12(15)13-11(6-2)9-7-10-14(13,3)4/h5,8-9,13H,6-7,10H2,1-4H3", "smiles": "O=C(C=CC)C1C(=CCCC1(C)C)CC"}, {"compound_id": 3199869, "pref_name": "NAPHTHALEN-2-YL 2-AMINOBENZOATE", "inchikey": "YJFCKXVXEKHSEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO2/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,18H2", "smiles": "Nc1c(cccc1)C(=O)Oc1ccc2ccccc2c1"}, {"compound_id": 3446219, "pref_name": "P-VINYL-N6-BENZYLADENOSINE", "inchikey": "RXPOPLFBFNNRKK-NVQRDWNXSA-N", "inchi": "InChI=1S/C19H21N5O4/c1-2-11-3-5-12(6-4-11)7-20-17-14-18(22-9-21-17)24(10-23-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-10,13,15-16,19,25-27H,1,7-8H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(C=C)cc4)ncnc23"}, {"compound_id": 3219918, "pref_name": "4-HYDROXY-3-METHOXYPHENYLACETONITRILE", "inchikey": "SDVYWMWQCJEYTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4H2,1H3", "smiles": "COc1c(O)ccc(CC#N)c1"}, {"compound_id": 3222463, "pref_name": "HEXACHLOROCYCLOPENTANE", "inchikey": "RPUFWOAXMFQSDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4Cl6/c6-2-1-4(8,9)3(7)5(2,10)11/h2-3H,1H2", "smiles": "ClC1CC(Cl)(Cl)C(Cl)C1(Cl)Cl"}, {"compound_id": 3201650, "pref_name": "LETOSTEINE", "inchikey": "IKOCLISPVJZJEA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)", "smiles": "O=C(OCC)CSCCC1SCC(N1)C(=O)O"}, {"compound_id": 3222749, "pref_name": "CLOPROSTENOL", "inchikey": "VJGGHXVGBSZVMZ-YVKATYTESA-M", "inchi": "InChI=1S/C22H29ClO6.Na/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28;/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28);/q;+1/p-1/b3-1-,11-10+;/t16-,18-,19?,20+,21-;/m1./s1", "smiles": "[Na+].O[C@@H](COc1cccc(Cl)c1)/C=C/C2[C@H](O)C[C@H](O)[C@@H]2CC=C/CCCC([O-])=O"}, {"compound_id": 3220654, "pref_name": "D-702", "inchikey": "CAAKRPRWCVWYAO-UHFFFAOYNA-N", "inchi": "InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28(3)15-12-20-8-10-22(29)24(16-20)31-5/h8-11,16-17,19,29H,7,12-15H2,1-6H3/t26-/m1/s1", "smiles": "CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)O)(C#N)c1ccc(c(c1)OC)OC"}, {"compound_id": 3456771, "pref_name": "SODIUM METHYL 1-(2-(2,4-DICHLOROPHENOXY)ACETOXY)BUTYLPHOSPHONATE", "inchikey": "DPVZEXAQEVLMEP-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H17Cl2O6P.Na/c1-3-4-13(22(17,18)19-2)21-12(16)8-20-11-6-5-9(14)7-10(11)15;/h5-7,13H,3-4,8H2,1-2H3,(H,17,18);/q;+1/p-1", "smiles": "[Na+].CCCC(OC(=O)COc1ccc(Cl)cc1Cl)P(=O)([O-])OC"}, {"compound_id": 3435969, "pref_name": "6-IMINO-2-THIOXO-5-(3,4,5-TRIMETHOXYBENZYL)TETRAHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "FUUFCISRXRORLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O4S/c1-19-9-5-7(6-10(20-2)11(9)21-3)4-8-12(15)16-14(22)17-13(8)18/h5-6,8H,4H2,1-3H3,(H3,15,16,17,18,22)", "smiles": "COc1cc(CC2C(=N)NC(=S)NC2=O)cc(OC)c1OC"}, {"compound_id": 3445233, "pref_name": "1-(4-METHOXYPHENOXY)-3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PIPERIDIN-1-YL)PROPAN-2-OL", "inchikey": "WLSUHIWUCZVUGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26F3NO4/c1-28-18-6-8-19(9-7-18)29-15-17(27)14-26-12-10-21(11-13-26)30-20-4-2-16(3-5-20)22(23,24)25/h2-9,17,21,27H,10-15H2,1H3", "smiles": "COc1ccc(OCC(O)CN2CCC(CC2)Oc3ccc(cc3)C(F)(F)F)cc1"}, {"compound_id": 3433292, "pref_name": "DIETHYL(4-FLUOROBENZAMIDO)(PHENYL)METHYLPHOSPHONATE", "inchikey": "IQOIRDZAZIKWEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21FNO4P/c1-3-23-25(22,24-4-2)18(15-8-6-5-7-9-15)20-17(21)14-10-12-16(19)13-11-14/h5-13,18H,3-4H2,1-2H3,(H,20,21)", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1ccc(F)cc1)c2ccccc2"}, {"compound_id": 3233477, "pref_name": "(S)-2,3-DIHYDRO-5,7-DIHYDROXY-8-METHYL-2-PHENYL-4-BENZOPYRONE", "inchikey": "QSRIZZQWNHKERT-AWEZNQCLSA-N", "inchi": "InChI=1S/C16H14O4/c1-9-11(17)7-12(18)15-13(19)8-14(20-16(9)15)10-5-3-2-4-6-10/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1", "smiles": "Cc1c(O)cc(O)c2c1O[C@@H](CC2=O)c1ccccc1"}, {"compound_id": 3446253, "pref_name": "N-(4-ACETYL-2-CYCLOPENTYLOXYPHENYL)METHANESULFONAMIDE", "inchikey": "HSWJRARMVAAAGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO4S/c1-10(16)11-7-8-13(15-20(2,17)18)14(9-11)19-12-5-3-4-6-12/h7-9,12,15H,3-6H2,1-2H3", "smiles": "CC(=O)c1ccc(NS(=O)(=O)C)c(OC2CCCC2)c1"}, {"compound_id": 3260084, "pref_name": "TYLOSIN C (MACROCIN)", "inchikey": "UFUYRGNJTFAODM-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3", "smiles": "CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(O)C1OC"}, {"compound_id": 3232428, "pref_name": "TETRAHYDRO-6-(2-PENTYNYL)-2H-PYRAN-2-ONE", "inchikey": "XTUXFHPUXDXBKV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2,5-8H2,1H3", "smiles": "O=C1OC(CC#CCC)CCC1"}, {"compound_id": 3253937, "pref_name": "P-[(P-ANILINOPHENYL)AZO]PHENOL", "inchikey": "CTKXBMUNSDITJP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15N3O/c22-18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19,22H", "smiles": "OC1=CC=C(N=NC2=CC=C(C=C2)NC=3C=CC=CC3)C=C1"}, {"compound_id": 3204428, "pref_name": "BENZOIC ACID, 2-(CYANOMETHYL)-", "inchikey": "AGXBHBJDSLZGAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12)", "smiles": "OC(=O)c1c(CC#N)cccc1"}, {"compound_id": 3254068, "pref_name": "DISODIUM PHOSPHATE HYDRATE", "inchikey": "LVXHNCUCBXIIPE-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H3O4P.H2O/c;;1-5(2,3)4;/h;;(H3,1,2,3,4);1H2/q2*+1;;/p-2", "smiles": "O.[Na+].[Na+].OP([O-])([O-])=O"}, {"compound_id": 3459286, "pref_name": "4-ALLYL-5-{[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]METHYL}-4H-1,2,4-TRIAZOLE-3(2H)-THIONE", "inchikey": "YFOUKUFASLDLBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N6S2/c1-2-13-25-17(21-23-19(25)27)14-28-20-24-22-18(15-9-5-3-6-10-15)26(20)16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H,23,27)", "smiles": "C=CCN1C(=S)NN=C1CSc2nnc(c3ccccc3)n2c4ccccc4"}, {"compound_id": 3258941, "pref_name": "OCTADECANAMIDE, N,N'-[[(2-CYANOETHYL)IMINO]DI-2,1-ETHANEDIYL]BIS-", "inchikey": "FKQHSBAADFHUQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-42(48)45-37-40-47(39-33-36-44)41-38-46-43(49)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35,37-41H2,1-2H3,(H,45,48)(H,46,49)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)CCC#N"}, {"compound_id": 3260256, "pref_name": "2-[ETHYL[(HEPTADECAFLUOROOCTYL)SULFONYL]AMINO]ETHYL METHACRYLATE", "inchikey": "DBCGADAHIXJHCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F17NO4S/c1-4-34(5-6-38-8(35)7(2)3)39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h2,4-6H2,1,3H3", "smiles": "CCN(CCOC(=O)C(C)=C)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3255650, "pref_name": "OCTAHYDRO-1H-INDOLE", "inchikey": "PDELQDSYLBLPQO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15N/c1-2-4-8-7(3-1)5-6-9-8/h7-9H,1-6H2", "smiles": "N1CCC2CCCCC12"}, {"compound_id": 3251660, "pref_name": "OESTR-4-EN-17-ONE", "inchikey": "OLYAEHZZXXLNQQ-QXUSFIETSA-N", "inchi": "InChI=1/C18H26O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h4,13-16H,2-3,5-11H2,1H3", "smiles": "O=C1CCC2C3CCC4=CCCCC4C3CCC12C"}, {"compound_id": 3218549, "pref_name": "N-(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)-3-HYDROXY-4-[[5-METHOXY-2-METHYL-4-[(METHYLAMINO)SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "FQVVGIYUIPHSRR-UHFFFAOYSA-N", "inchi": "InChI=1/C27H24N6O6S/c1-14-10-23(40(37,38)28-2)22(39-3)13-20(14)32-33-24-17-7-5-4-6-15(17)11-18(25(24)34)26(35)29-16-8-9-19-21(12-16)31-27(36)30-19/h4-13,28,34H,1-3H3,(H,29,35)(H2,30,31,36)", "smiles": "O=C1NC2=CC=C(C=C2N1)NC(=O)C3=CC=4C=CC=CC4C(N=NC=5C=C(OC)C(=CC5C)S(=O)(=O)NC)=C3O"}, {"compound_id": 3432959, "pref_name": "9H-PYRIDO[3,4-B]INDOL-3-AMINE", "inchikey": "UGMPOJSWOINMDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N3/c12-11-5-8-7-3-1-2-4-9(7)14-10(8)6-13-11/h1-6,14H,(H2,12,13)", "smiles": "Nc1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3434993, "pref_name": "8-METHOXY-1,2, 3,4-TETRAHYDRO-1,3,4-TRIOXO-BETA-CARBOLINE", "inchikey": "VELKHFGMMALQQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O4/c1-18-6-4-2-3-5-7-9(13-8(5)6)11(16)14-12(17)10(7)15/h2-4,13H,1H3,(H,14,16,17)", "smiles": "COc1cccc2c3C(=O)C(=O)NC(=O)c3[nH]c12"}, {"compound_id": 3213383, "pref_name": "1,10-PHENANTHROLINE, 5-NITRO-", "inchikey": "PDDBTWXLNJNICS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H", "smiles": "[O-][N+](=O)c1c2cccnc2c2ncccc2c1"}, {"compound_id": 3446804, "pref_name": "PROPYLENE GLYCOL-1,2-DI-ISOBUTANOATE", "inchikey": "FMUBMNLDVUXTMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-7(2)10(12)14-6-9(5)15-11(13)8(3)4/h7-9H,6H2,1-5H3", "smiles": "CC(C)C(=O)OCC(C)OC(=O)C(C)C"}, {"compound_id": 3212338, "pref_name": "TANDAMINE", "inchikey": "BRPOADLGOFPKKJ-SFHVURJKSA-N", "inchi": "InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3/t18-/m0/s1", "smiles": "CCn1c2c(c3ccccc31)CCS[C@@]2(C)CCN(C)C"}, {"compound_id": 3428806, "pref_name": "1-BUTYL-5-METHYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "LSFJDFKWFYMGMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N6O2/c1-3-4-13-29-15(2)21(23(30)31)20(26-29)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)22-24-27-28-25-22/h5-12H,3-4,13-14H2,1-2H3,(H,30,31)(H,24,25,27,28)", "smiles": "CCCCn1nc(Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c(C(=O)O)c1C"}, {"compound_id": 3443338, "pref_name": "1-[6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(4-METHYLPHENYL)THIOUREA", "inchikey": "OSTWBMIWDYJAPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N4O4S/c1-13-4-6-14(7-5-13)25-23(32)26-22(31)17-12-27(9-10-28)20-15-3-2-8-24-19(15)18(29)11-16(20)21(17)30/h2-8,11-12,28-29H,9-10H2,1H3,(H2,25,26,31,32)", "smiles": "Cc1ccc(NC(=S)NC(=O)C2=CN(CCO)c3c(cc(O)c4ncccc34)C2=O)cc1"}, {"compound_id": 3227434, "pref_name": "(2Z)-2-BUTENE-1,1-DIYL DIACETATE", "inchikey": "VZUAUHWZIKOMFC-ARJAWSKDSA-N", "inchi": "InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3-", "smiles": "CC(=O)OCC=C/COC(C)=O"}, {"compound_id": 3213564, "pref_name": "INDOCATE", "inchikey": "YKWQHMLRAPIWDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O2/c1-16-17(2)24(15-18-8-6-5-7-9-18)21-11-10-19(14-20(16)21)22(25)26-13-12-23(3)4/h5-11,14H,12-13,15H2,1-4H3", "smiles": "CN(C)CCOC(=O)c1ccc2n(Cc3ccccc3)c(C)c(C)c2c1"}, {"compound_id": 3457428, "pref_name": "5-HYDROXY-2-(2-(4-OXO-5-(3-PHENYLALLYLIDENE)-2-THIOXOTHIAZOLIDIN-3-YL)ACETAMIDO)BENZOIC ACID", "inchikey": "RQUJSPYHWOXZNX-AQHRCUNFSA-N", "inchi": "InChI=1S/C21H16N2O5S2/c24-14-9-10-16(15(11-14)20(27)28)22-18(25)12-23-19(26)17(30-21(23)29)8-4-7-13-5-2-1-3-6-13/h1-11,24H,12H2,(H,22,25)(H,27,28)/b7-4+,17-8+", "smiles": "OC(=O)c1cc(O)ccc1NC(=O)CN2C(=S)S\\C(=C\\C=C\\c3ccccc3)\\C2=O"}, {"compound_id": 3243409, "pref_name": "17-HYDROXY-16\u00df-METHYLPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 21-(ETHYLCARBONATE)", "inchikey": "DADGESXUBSRHSL-UHFFFAOYSA-N", "inchi": "InChI=1/C25H32O6/c1-5-30-22(28)31-14-21(27)25(29)15(2)12-20-18-7-6-16-13-17(26)8-10-23(16,3)19(18)9-11-24(20,25)4/h8-10,13,15,18,20,29H,5-7,11-12,14H2,1-4H3", "smiles": "O=C(OCC(=O)C1(O)C(C)CC2C3C(=CCC21C)C4(C=CC(=O)C=C4CC3)C)OCC"}, {"compound_id": 3198525, "pref_name": "2-METHOXYPROPIONYL CHLORIDE", "inchikey": "NBEMORIANHKPTH-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7ClO2/c1-3(7-2)4(5)6/h3H,1-2H3", "smiles": "O=C(Cl)C(OC)C"}, {"compound_id": 3199710, "pref_name": "CLOFEXAMIDE", "inchikey": "UORGKWWJEQDTGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21ClN2O2/c1-3-17(4-2)10-9-16-14(18)11-19-13-7-5-12(15)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)", "smiles": "CCN(CC)CCNC(=O)COc1ccc(cc1)Cl CCN(CC)CCNC(=O)COc1ccc(cc1)Cl"}, {"compound_id": 3235044, "pref_name": "5-BROMOANTHRANILIC ACID", "inchikey": "CUKXRHLWPSBCTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)", "smiles": "Nc1c(cc(Br)cc1)C(=O)O"}, {"compound_id": 3453297, "pref_name": "2-(3,5-DICHLOROPHENYL)-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "GHQXBUZLXUIAJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14Cl2N2S2/c1-17(2)12-6-18-13(8-16,19-7-12)9-3-10(14)5-11(15)4-9/h3-5,12H,6-7H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2cc(Cl)cc(Cl)c2"}, {"compound_id": 3261386, "pref_name": "3-PROPYLHEPT-2-ENE-1-NITRILE", "inchikey": "VXIGNRZQXAHCMN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17N/c1-3-5-7-10(6-4-2)8-9-11/h8H,3-7H2,1-2H3", "smiles": "N#CC=C(CCC)CCCC"}, {"compound_id": 3244200, "pref_name": "3\u00df,17,21-TRIHYDROXYPREGN-5-EN-20-ONE 3,17,21-TRI(ACETATE)", "inchikey": "RHVLWSXKCVDNIJ-YOEZIVMMSA-N", "inchi": "InChI=1/C27H38O7/c1-16(28)32-15-24(31)27(34-18(3)30)13-10-23-21-7-6-19-14-20(33-17(2)29)8-11-25(19,4)22(21)9-12-26(23,27)5/h6,20-23H,7-15H2,1-5H3", "smiles": "O=C(OCC(=O)C1(OC(=O)C)CCC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC21C)C"}, {"compound_id": 3460182, "pref_name": "1-(2-(4-(2-(4-METHOXYPHENYL)-4-PHENYL-1H-IMIDAZOL-5-YL)PHENOXY)ETHYL)PIPERIDINE", "inchikey": "BGJTWIWAPURENE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N3O2/c1-33-25-14-12-24(13-15-25)29-30-27(22-8-4-2-5-9-22)28(31-29)23-10-16-26(17-11-23)34-21-20-32-18-6-3-7-19-32/h2,4-5,8-17H,3,6-7,18-21H2,1H3,(H,30,31)", "smiles": "COc1ccc(cc1)c2nc(c3ccc(OCCN4CCCCC4)cc3)c([nH]2)c5ccccc5"}, {"compound_id": 3207966, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-(2-METHOXYPHENYL)-4-[(1,2,3,4-TETRAHYDRO-2,4-DIOXO-6-QUINAZOLINYL)AZO]-", "inchikey": "QQGVOSBHYLLPEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19N5O5/c1-36-21-9-5-4-8-20(21)27-25(34)18-12-14-6-2-3-7-16(14)22(23(18)32)31-30-15-10-11-19-17(13-15)24(33)29-26(35)28-19/h2-13,30H,1H3,(H,27,34)(H2,28,29,33,35)/b31-22-", "smiles": "COc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2cc3c([nH]c(=O)[nH]c3=O)cc2)/C1=O"}, {"compound_id": 3230157, "pref_name": "NONANE, 1,9-DIBROMO-", "inchikey": "WGAXVZXBFBHLMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18Br2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2", "smiles": "BrCCCCCCCCCBr"}, {"compound_id": 3237904, "pref_name": "METHYL L-ISOLEUCINATE HYDROCHLORIDE", "inchikey": "GGTBEWGOPAFTTH-PQAGPIFVSA-N", "inchi": "InChI=1/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H", "smiles": "Cl.CCC(C)[C@H](N)C(=O)OC"}, {"compound_id": 3227088, "pref_name": "(+)-1,5,5-TRIMETHYL-2-THIABICYCLO[2.2.2]OCTANE", "inchikey": "UBYLTHQVRMOKLR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18S/c1-9(2)7-10(3)5-4-8(9)6-11-10/h8H,4-7H2,1-3H3", "smiles": "S1CC2CCC1(C)CC2(C)C"}, {"compound_id": 3455961, "pref_name": "4,5,6-TRIMETHYL-2-(3,4,5-TRIMETHYL-1H-PYRAZOL-1-YL)PYRIMIDINE", "inchikey": "XCSZZIJFASTZHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4/c1-7-9(3)14-13(15-10(7)4)17-12(6)8(2)11(5)16-17/h1-6H3", "smiles": "Cc1nc(nc(C)c1C)n2nc(C)c(C)c2C"}, {"compound_id": 2126314, "pref_name": "CONIVAPTAN", "inchikey": "IKENVDNFQMCRTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)", "smiles": "Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2"}, {"compound_id": 3197256, "pref_name": "4-[[4-(DIMETHYLAMINO) PHENYL]-PHENYLMETHYL]-N-METHYLANILINE", "inchikey": "MCEWFWVFARJELO-UHFFFAOYSA-N", "smiles": "CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C"}, {"compound_id": 3241469, "pref_name": "VAMIDOTHION", "inchikey": "LESVOLZBIFDZGS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)", "smiles": "O=C(NC)C(SCCSP(=O)(OC)OC)C"}, {"compound_id": 3237192, "pref_name": "VINTOPEROL", "inchikey": "BKRBRZLECKMEBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O/c1-2-18(12-21)9-5-10-20-11-8-14-13-6-3-4-7-15(13)19-16(14)17(18)20/h3-4,6-7,17,19,21H,2,5,8-12H2,1H3", "smiles": "CCC1(CO)CCCN2CCc3c([nH]c4ccccc34)C12"}, {"compound_id": 3217363, "pref_name": "IDPH 8261", "inchikey": "WINXAKJYORVNHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2S/c1-10(14(15)16-2)11-3-5-12(6-4-11)13-7-8-17-9-13/h3-10H,1-2H3", "smiles": "COC(=O)C(C)c1ccc(cc1)c2cscc2"}, {"compound_id": 3262440, "pref_name": "RENYFOLINE", "inchikey": "WOVTUUKKGNHVFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2/c22-21(23)15-11-9-14(10-12-15)13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H3,22,23)", "smiles": "NC(=N)c1ccc(C=C2c3ccccc3-c3ccccc23)cc1"}, {"compound_id": 3194980, "pref_name": "1,4-BENZENEDIOL, 2-OCTADECYL-", "inchikey": "GDOYYIKTCYJSRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21-23(25)19-20-24(22)26/h19-21,25-26H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCc1c(O)ccc(O)c1"}, {"compound_id": 3449147, "pref_name": "2-ALLYL-4-ETHOXYPHENOL", "inchikey": "MSNKNSRKIJBFMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-3-5-9-8-10(13-4-2)6-7-11(9)12/h3,6-8,12H,1,4-5H2,2H3", "smiles": "CCOc1ccc(O)c(CC=C)c1"}, {"compound_id": 3248008, "pref_name": "DECANOYL CHLORIDE", "inchikey": "IPIVAXLHTVNRBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19ClO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3", "smiles": "CCCCCCCCCC(Cl)=O"}, {"compound_id": 3194484, "pref_name": "BENZENESULFONIC ACID, 3,5-DICHLORO-4-METHYL-2-NITRO-", "inchikey": "ABQUUVRUHRHFHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO5S/c1-3-4(8)2-5(16(13,14)15)7(6(3)9)10(11)12/h2H,1H3,(H,13,14,15)", "smiles": "Cc1c(Cl)cc(c(c1Cl)[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3457939, "pref_name": "DESMETTIANOSIDE C", "inchikey": "OZCYOSGTIIBOMU-BMPRDKEPSA-N", "inchi": "InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-44(71)41(68)45(33(18-60)78-50)79-53-48(46(38(65)32(17-59)77-53)80-51-43(70)39(66)36(63)30(15-57)75-51)82-52-47(40(67)37(64)31(16-58)76-52)81-49-42(69)35(62)28(61)20-72-49/h21-53,57-71H,5-20H2,1-4H3/t21-,22+,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38-,39+,40+,41-,42-,43-,44-,45+,46+,47-,48-,49+,50-,51+,52+,53+,54+,55+,56-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O[C@@H]%11OC[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]7O"}, {"compound_id": 3246656, "pref_name": "3,3'-(METHYLENEBIS(4,1-PHENYLENEOXY))DIPROPIONODIHYDRAZIDE", "inchikey": "ZCELVXIGCAYWQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N4O4/c20-22-18(24)9-11-26-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)27-12-10-19(25)23-21/h1-8H,9-13,20-21H2,(H,22,24)(H,23,25)", "smiles": "NNC(=O)CCOc1ccc(Cc2ccc(OCCC(=O)NN)cc2)cc1"}, {"compound_id": 3197938, "pref_name": "[3-(DODECYLOXY)-2-HYDROXYPROPYL]BIS(2-HYDROXYETHYL)METHYLAMMONIUM CHLORIDE", "inchikey": "ONBIVJYAPNYEDQ-UHFFFAOYSA-M", "inchi": "InChI=1/C20H44NO4.ClH/c1-3-4-5-6-7-8-9-10-11-12-17-25-19-20(24)18-21(2,13-15-22)14-16-23;/h20,22-24H,3-19H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](C)(CCO)CC(O)COCCCCCCCCCCCC"}, {"compound_id": 3437105, "pref_name": "2-(N-(NAPHTHALEN-1-YL)-2-OXOPROPANAMIDO)BENZOIC ACID", "inchikey": "FPZKEUFUSLQLTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO4/c1-13(22)19(23)21(18-11-5-4-10-16(18)20(24)25)17-12-6-8-14-7-2-3-9-15(14)17/h2-12H,1H3,(H,24,25)", "smiles": "CC(=O)C(=O)N(c1ccccc1C(=O)O)c2cccc3ccccc23"}, {"compound_id": 3198618, "pref_name": "4-O-A-D-GLUCOPYRANOSYL-D-GLUCITOL", "inchikey": "VQHSOMBJVWLPSR-WUJBLJFYSA-N", "inchi": "InChI=1/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2", "smiles": "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO"}, {"compound_id": 3438399, "pref_name": "(R)-3-(PHENYLAMINO)-4-(2-(PYRROLIDIN-1-YLMETHYL)-2,3-DIHYDRO-1H-PYRROLO[1,2-A]INDOL-9-YL)-1H-PYRROLE-2,5-DIONE", "inchikey": "FQNCWRHVNLZCQM-QGZVFWFLSA-N", "inchi": "InChI=1S/C26H26N4O2/c31-25-23(24(26(32)28-25)27-18-8-2-1-3-9-18)22-19-10-4-5-11-20(19)30-16-17(14-21(22)30)15-29-12-6-7-13-29/h1-5,8-11,17H,6-7,12-16H2,(H2,27,28,31,32)/t17-/m1/s1", "smiles": "O=C1NC(=O)C(=C1Nc2ccccc2)c3c4C[C@H](CN5CCCC5)Cn4c6ccccc36"}, {"compound_id": 2125890, "pref_name": "AVORALSTAT", "inchikey": "TUWMKPVJGGWGNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)", "smiles": "C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC"}, {"compound_id": 3220438, "pref_name": "P-(2-ACETAMIDOETHYL)BENZENESULPHONYL CHLORIDE", "inchikey": "VSHNWNOZERVVNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)", "smiles": "CC(=O)NCCc1ccc(cc1)S(=O)(=O)Cl"}, {"compound_id": 3228134, "pref_name": "ETHANETHIOIC ACID, S-ETHYL ESTER", "inchikey": "APTGPWJUOYMUCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3", "smiles": "CCSC(=O)C"}, {"compound_id": 3227613, "pref_name": "ATENOLOL MET 20 - 443", "inchikey": "LJPQLVNWYYDYHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29NO10/c1-10(2)21-8-13(9-29-12-5-3-11(4-6-12)7-14(22)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h3-6,10,13,15-18,20-21,24-26H,7-9H2,1-2H3,(H,22,23)(H,27,28)", "smiles": "O(c1ccc(CC(O)=O)cc1)CC(CNC(C)C)OC2OC(C(O)=O)C(O)C(O)C2O"}, {"compound_id": 3454703, "pref_name": "3-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-CYANO-1,1-DIMETHYLGUANIDINE", "inchikey": "ZOYIAGJETAJZNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClN5/c1-16(2)10(15-7-12)14-6-8-3-4-9(11)13-5-8/h3-5H,6H2,1-2H3,(H,14,15)", "smiles": "CN(C)\\C(=N/C#N)\\NCc1ccc(Cl)nc1"}, {"compound_id": 3227942, "pref_name": "AVIPTADIL", "inchikey": "VBUWHHLIZKOSMS-RIWXPGAOSA-N", "inchi": "InChI=1S/C147H237N43O43S/c1-18-75(12)115(142(229)180-96(56-72(6)7)131(218)183-104(145(232)233)63-110(155)200)188-139(226)106(68-192)185-134(221)101(62-109(154)199)177-130(217)95(55-71(4)5)174-132(219)97(58-81-37-41-84(195)42-38-81)175-125(212)88(33-23-26-49-149)167-123(210)89(34-24-27-50-150)171-140(227)113(73(8)9)186-118(205)76(13)164-121(208)93(47-53-234-17)170-127(214)92(45-46-107(152)197)169-122(209)87(32-22-25-48-148)166-124(211)90(35-28-51-161-146(156)157)168-129(216)94(54-70(2)3)173-126(213)91(36-29-52-162-147(158)159)172-143(230)116(78(15)193)189-136(223)98(59-82-39-43-85(196)44-40-82)176-133(220)100(61-108(153)198)178-135(222)103(65-112(203)204)182-144(231)117(79(16)194)190-137(224)99(57-80-30-20-19-21-31-80)181-141(228)114(74(10)11)187-119(206)77(14)165-128(215)102(64-111(201)202)179-138(225)105(67-191)184-120(207)86(151)60-83-66-160-69-163-83/h19-21,30-31,37-44,66,69-79,86-106,113-117,191-196H,18,22-29,32-36,45-65,67-68,148-151H2,1-17H3,(H2,152,197)(H2,153,198)(H2,154,199)(H2,155,200)(H,160,163)(H,164,208)(H,165,215)(H,166,211)(H,167,210)(H,168,216)(H,169,209)(H,170,214)(H,171,227)(H,172,230)(H,173,213)(H,174,219)(H,175,212)(H,176,220)(H,177,217)(H,178,222)(H,179,225)(H,180,229)(H,181,228)(H,182,231)(H,183,218)(H,184,207)(H,185,221)(H,186,205)(H,187,206)(H,188,226)(H,189,223)(H,190,224)(H,201,202)(H,203,204)(H,232,233)(H4,156,157,161)(H4,158,159,162)/t75-,76-,77-,78+,79+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc4[nH]cnc4)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O"}, {"compound_id": 3258337, "pref_name": "1-(7-BROMO-9,9-DIFLUORO-9H-FLUOREN-2-YL)-2-CHLOROETHANONE", "inchikey": "KHQZXVZXRCFXSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8BrClF2O/c16-9-2-4-11-10-3-1-8(14(20)7-17)5-12(10)15(18,19)13(11)6-9/h1-6H,7H2", "smiles": "FC1(F)c2cc(Br)ccc2-c2ccc(cc12)C(=O)CCl"}, {"compound_id": 3250783, "pref_name": "1-AMINO-4-[4-[(2-DIETHYLAMINO)ETHOXY]PHENYLAMINO]ANTHRAQUINONE", "inchikey": "XABKOINZORITED-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N3O3/c1-4-29(5-2)16(3)32-18-12-10-17(11-13-18)28-22-15-14-21(27)23-24(22)26(31)20-9-7-6-8-19(20)25(23)30/h6-16,28H,4-5,27H2,1-3H3", "smiles": "CCN(CC)C(C)Oc1ccc(Nc2ccc(N)c3C(=O)c4ccccc4C(=O)c23)cc1"}, {"compound_id": 3435549, "pref_name": "ARAHYPIN-2", "inchikey": "BPJJUNOJJPFGCB-ONEGZZNKSA-N", "inchi": "InChI=1S/C19H22O5/c1-19(2,24)18(23)10-14-7-12(5-6-17(14)22)3-4-13-8-15(20)11-16(21)9-13/h3-9,11,18,20-24H,10H2,1-2H3/b4-3+", "smiles": "CC(C)(O)C(O)Cc1cc(\\C=C\\c2cc(O)cc(O)c2)ccc1O"}, {"compound_id": 3216348, "pref_name": "ETHYL (3\u00df-ACETOXY-17-AZIDO-16A-HYDROXYPREGN-5-EN-20-YLIDENE)CARBAZATE", "inchikey": "MCZQQHKOLGEDPS-AFQNBYTLSA-N", "inchi": "InChI=1/C26H39N5O5/c1-6-35-23(34)29-28-15(2)26(30-31-27)22(33)14-21-19-8-7-17-13-18(36-16(3)32)9-11-24(17,4)20(19)10-12-25(21,26)5/h7,18-22,33H,6,8-14H2,1-5H3,(H,29,34)", "smiles": "[N-]=[N+]=NC1(C(=NNC(=O)OCC)C)C(O)CC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC21C"}, {"compound_id": 3212571, "pref_name": "7,11B-DIHYDROBENZ[B]INDENO[1,2-D]PYRAN-3,6A,9,10(6H)-TETROL", "inchikey": "UWHUTZOCTZJUKC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2", "smiles": "OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1"}, {"compound_id": 3224824, "pref_name": "NARINGENIN", "inchikey": "FTVWIRXFELQLPI-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1", "smiles": "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21"}, {"compound_id": 3451560, "pref_name": "4-(8-CYANO-7-(3,4-DIMETHOXYPHENYL)-3-OXO-2,3-DIHYDROIMIDAZO[1,2-C]PYRIMIDIN-5-YLAMINO)BENZENESULFONAMIDE", "inchikey": "OZFSIMHYKSDQGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N6O5S/c1-31-16-8-3-12(9-17(16)32-2)19-15(10-22)20-24-11-18(28)27(20)21(26-19)25-13-4-6-14(7-5-13)33(23,29)30/h3-9H,11H2,1-2H3,(H,25,26)(H2,23,29,30)", "smiles": "COc1ccc(cc1OC)C2=C(C#N)C3=NCC(=O)N3C(=N2)Nc4ccc(cc4)S(=O)(=O)N"}, {"compound_id": 3239232, "pref_name": "4-[[(3S,4R)-4-(4-FLUOROPHENYL)PIPERIDIN-3-YL]METHOXY]BENZENE-1,2-DIOL", "inchikey": "VJMXXTJAPJRAQL-BBRMVZONSA-N", "inchi": "InChI=1S/C18H20FNO3/c19-14-3-1-12(2-4-14)16-7-8-20-10-13(16)11-23-15-5-6-17(21)18(22)9-15/h1-6,9,13,16,20-22H,7-8,10-11H2/t13-,16-/m0/s1", "smiles": "c1cc(ccc1[C@@H]1CCNC[C@H]1COc1ccc(c(c1)O)O)F"}, {"compound_id": 3225599, "pref_name": "(Z)-NON-3-EN-1-OL", "inchikey": "IFTBJDZSLBRRMC-SREVYHEPSA-N", "inchi": "InChI=1/C9H18O/c1-2-3-4-5-6-7-8-9-10/h6-7,10H,2-5,8-9H2,1H3", "smiles": "OCCC=CCCCCC"}, {"compound_id": 3199457, "pref_name": "CYCLOHEXYLIDENEDIPHENYLMETHANE", "inchikey": "PXJUYCDEHIAYHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-2,4-7,10-13H,3,8-9,14-15H2", "smiles": "[CH2]1CC[C](CC1)=[C](c2ccccc2)c3ccccc3"}, {"compound_id": 3441335, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(2,4,5-TRIFLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "KHHRCDYOHATDGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClF3N4O3/c1-17(2,3)25-16(26)14(18)12(6-22-25)27-7-13-23-24-15(28-13)8-4-10(20)11(21)5-9(8)19/h4-6H,7H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3cc(F)c(F)cc3F"}, {"compound_id": 3203905, "pref_name": "2-METHYLBENZENESULFONIC ACID", "inchikey": "LBLYYCQCTBFVLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H,8,9,10)", "smiles": "Cc1ccccc1S(=O)(=O)O"}, {"compound_id": 3454638, "pref_name": "4-(4-BROMOPHENYL)-1,2-DIMETHYL-1,2,4-TRIAZOLIDINE-3,5-DITHIONE", "inchikey": "GTNZCENUJTWFLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10BrN3S2/c1-12-9(15)14(10(16)13(12)2)8-5-3-7(11)4-6-8/h3-6H,1-2H3", "smiles": "CN1N(C)C(=S)N(C1=S)c2ccc(Br)cc2"}, {"compound_id": 3196545, "pref_name": "2-ETHYL-N,N-DIMETHYLBUTYRAMIDE", "inchikey": "GBSXCHLYXIBMCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c1-5-7(6-2)8(10)9(3)4/h7H,5-6H2,1-4H3", "smiles": "CCC(CC)C(=O)N(C)C"}, {"compound_id": 3428995, "pref_name": "(S)-3-(4-(2-(3-BROMO-9H-CARBAZOL-9-YL)ETHOXY)PHENYL)-2-ETHOXYPROPANOIC ACID ", "inchikey": "WRSFLISDAGMKHV-DEOSSOPVSA-N", "inchi": "InChI=1S/C25H24BrNO4/c1-2-30-24(25(28)29)15-17-7-10-19(11-8-17)31-14-13-27-22-6-4-3-5-20(22)21-16-18(26)9-12-23(21)27/h3-12,16,24H,2,13-15H2,1H3,(H,28,29)/t24-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c4cc(Br)ccc24)cc1)C(=O)O"}, {"compound_id": 3214722, "pref_name": "FURAN, 2-(3-HEXENYL)-5-METHYL-", "inchikey": "YCLNYBGZRIUBQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-3-4-5-6-7-11-9-8-10(2)12-11/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+", "smiles": "CC/C=C/CCc1ccc(C)o1"}, {"compound_id": 3201830, "pref_name": "DIPHENYLMETHANE", "inchikey": "CZZYITDELCSZES-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2", "smiles": "C(c1ccccc1)c2ccccc2"}, {"compound_id": 2129304, "pref_name": "APRICOXIB", "inchikey": "JTMITOKKUMVWRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)", "smiles": "CCOc1ccc(-c2cc(C)cn2-c2ccc(S(N)(=O)=O)cc2)cc1"}, {"compound_id": 3216587, "pref_name": "N-BENZYL-N-PHENYLHYDRAZINE", "inchikey": "SQMOOVFBFVTTGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2/c14-15(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11,14H2", "smiles": "NN(Cc1ccccc1)c1ccccc1"}, {"compound_id": 3432732, "pref_name": "1-(4-BROMOPHENYL)-2-(2-METHYL-1H-IMIDAZOL-1-YL)ETHANONE", "inchikey": "HIRBXIFVUXDAPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11BrN2O/c1-9-14-6-7-15(9)8-12(16)10-2-4-11(13)5-3-10/h2-7H,8H2,1H3", "smiles": "Cc1nccn1CC(=O)c2ccc(Br)cc2"}, {"compound_id": 3252229, "pref_name": "SODIUM UNDECYL SULPHATE", "inchikey": "UOWRKHDWHDWJHK-UHFFFAOYSA-M", "inchi": "InChI=1/C11H24O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-15-16(12,13)14;/h2-11H2,1H3,(H,12,13,14);/q;+1/p-1", "smiles": 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"<U+03B3>-ETHOXYBENZENEBUTYRONITRILE", "inchikey": "IUTOHCPJTMZSKI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NO/c1-2-14-12(9-6-10-13)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9H2,1H3", "smiles": "N#CCCC(OCC)C=1C=CC=CC1"}, {"compound_id": 3217900, "pref_name": "1-PROPENE, 1,2-DIBROMO-", "inchikey": "JVNZUEVMRPWHLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Br2/c1-3(5)2-4/h2H,1H3/b3-2+", "smiles": "C/C(=CBr)/Br"}, {"compound_id": 3431038, "pref_name": "CHLOROTHALONIL", "inchikey": "CRQQGFGUEAVUIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14", "smiles": "Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl"}, {"compound_id": 3458924, "pref_name": "2-AMINO-6-(PHENYLTHIO)-4-(2'-(PHENYLTHIO)QUINOLIN-3'-YL)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "QJZIYYXASMERRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H17N5S2/c29-16-22-25(23(17-30)28(33-26(22)31)35-20-12-5-2-6-13-20)21-15-18-9-7-8-14-24(18)32-27(21)34-19-10-3-1-4-11-19/h1-15H,(H2,31,33)", "smiles": "Nc1nc(Sc2ccccc2)c(C#N)c(c3cc4ccccc4nc3Sc5ccccc5)c1C#N"}, {"compound_id": 3447407, "pref_name": "(E/Z)-(2-((3,4-DIMETHYLPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "JDXUUFONPCGUAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-14-8-9-17(12-15(14)2)24-13-16-6-4-5-7-18(16)20(22-23-3)19-10-11-25-21-19/h4-12H,13H2,1-3H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccc(C)c(C)c3"}, {"compound_id": 3248677, "pref_name": "PHENOL, ETHYL-2-METHYL-5-(1-METHYLETHYL)-", "inchikey": "QTWMLLOLEYPWJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-5-10-6-11(8(2)3)7-12(13)9(10)4/h6-8,13H,5H2,1-4H3", "smiles": "CCc1cc(cc(O)c1C)C(C)C"}, {"compound_id": 2321995, "pref_name": "POLDINE METHYLSULFATE", "inchikey": "DQHAZEKGLAMVFA-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H26NO3.CH4O4S/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;1-5-6(2,3)4/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "COS(=O)(=O)[O-].C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3455601, "pref_name": "5-(3-BENZYLOXYPHENYL)-1-METHYLIMIDAZOLE", "inchikey": "RXCOPOLIZAMCCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O/c1-19-13-18-11-17(19)15-8-5-9-16(10-15)20-12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3", "smiles": "Cn1cncc1c2cccc(OCc3ccccc3)c2"}, {"compound_id": 3443586, "pref_name": "1-[6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(4-METHOXYPHENYL)THIOUREA", "inchikey": "POJDKFKIVUVXDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N4O5S/c1-32-14-6-4-13(5-7-14)25-23(33)26-22(31)17-12-27(9-10-28)20-15-3-2-8-24-19(15)18(29)11-16(20)21(17)30/h2-8,11-12,28-29H,9-10H2,1H3,(H2,25,26,31,33)", "smiles": "COc1ccc(NC(=S)NC(=O)C2=CN(CCO)c3c(cc(O)c4ncccc34)C2=O)cc1"}, {"compound_id": 3257526, "pref_name": "BENZOIC ACID, 3,5-DIBROMO-4-HYDROXY-, ETHYL ESTER", "inchikey": "RLKDCOVOJVJVFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Br2O3/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,12H,2H2,1H3", "smiles": "CCOC(=O)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3204208, "pref_name": "3-DODECENE", "inchikey": "WLTSXAIICPDFKI-FNORWQNLSA-N", "smiles": "CC/C=C/CCCCCCCC"}, {"compound_id": 3239340, "pref_name": "BENZENEACETONITRILE, .ALPHA.-OXO-", "inchikey": "GJQBHOAJJGIPRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H", "smiles": "O=C(C#N)c1ccccc1"}, {"compound_id": 3457209, "pref_name": "(S)-ISOPROPYL 2-(3-(2,4-DICHLOROPHENYL)ACRYLAMIDO)-4-METHYLPENTANOATE", "inchikey": "LIVFJZCBDJCWHH-BVBGJJFLSA-N", "inchi": "InChI=1S/C18H23Cl2NO3/c1-11(2)9-16(18(23)24-12(3)4)21-17(22)8-6-13-5-7-14(19)10-15(13)20/h5-8,10-12,16H,9H2,1-4H3,(H,21,22)/b8-6+/t16-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)\\C=C\\c1ccc(Cl)cc1Cl)C(=O)OC(C)C"}, {"compound_id": 3441026, "pref_name": "METHYL 3-(2,3-DIMETHOXYPHENYL)PROPANOATE", "inchikey": "RHAIIOHVHKOIFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-14-10-6-4-5-9(12(10)16-3)7-8-11(13)15-2/h4-6H,7-8H2,1-3H3", "smiles": "COC(=O)CCc1cccc(OC)c1OC"}, {"compound_id": 3426872, "pref_name": "2,6-DIMETHYL-4-(4-NITRO-PHENYL)-1,4-DIHYDRO-PYRIDINE-3,5-DICARBOXYLIC ACID 3-AMIDE 5-{[3-(4,4-DIPHENYL-PIPERIDIN-1-YL)-PROPYL]-AMIDE} ", "inchikey": "OZQHHXAYNRRVBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H39N5O4/c1-24-30(33(36)41)32(26-14-16-29(17-15-26)40(43)44)31(25(2)38-24)34(42)37-20-9-21-39-22-18-35(19-23-39,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-17,32,38H,9,18-23H2,1-2H3,(H2,36,41)(H,37,42)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)NCCCN2CCC(CC2)(c3ccccc3)c4ccccc4)c5ccc(cc5)[N+](=O)[O-])C(=O)N"}, {"compound_id": 3261755, "pref_name": "ISOPROPYL ACRYLATE", "inchikey": "LYBIZMNPXTXVMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-4-6(7)8-5(2)3/h4-5H,1H2,2-3H3", "smiles": "CC(C)OC(=O)C=C"}, {"compound_id": 3242695, "pref_name": "3',4'-DICHLORO-5-FLUORO-[1,1'-BIPHENYL]-2-AMINE", "inchikey": "QUVGVAKQHNJQNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2FN/c13-10-3-1-7(5-11(10)14)9-6-8(15)2-4-12(9)16/h1-6H,16H2", "smiles": "Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1"}, {"compound_id": 3427476, "pref_name": "N-(4-CHLOROPHENETHYLCARBAMOTHIOYL)-2-(2,6-DICHLOROPHENYL)ACETIMIDAMIDE ", "inchikey": "BNXOLLBMZBCGFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl3N3S/c18-12-6-4-11(5-7-12)8-9-22-17(24)23-16(21)10-13-14(19)2-1-3-15(13)20/h1-7H,8-10H2,(H3,21,22,23,24)", "smiles": "Clc1ccc(CCNC(=S)NC(=N)Cc2c(Cl)cccc2Cl)cc1"}, {"compound_id": 3233913, "pref_name": "3-[(4-AMINO-2-METHOXYPHENYL)AZO]-4-HYDROXYBENZENESULPHONIC ACID", "inchikey": "LTGCMYGQTCMNDC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13N3O5S/c1-21-13-6-8(14)2-4-10(13)15-16-11-7-9(22(18,19)20)3-5-12(11)17/h2-7,17H,14H2,1H3,(H,18,19,20)", "smiles": "O=S(=O)(O)C1=CC=C(O)C(N=NC2=CC=C(N)C=C2OC)=C1"}, {"compound_id": 3433643, "pref_name": "METHYL(E,E)-ALPHA-(METHOXYIMINO)-2-[(((1-(4-CHLORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL]BENZENEACETATE", "inchikey": "AOVSTZGQBDXVRQ-ASFQDVQESA-N", "inchi": "InChI=1S/C22H21ClN2O4/c1-14(17-11-15-8-6-10-20(23)19(15)12-17)24-29-13-16-7-4-5-9-18(16)21(25-28-3)22(26)27-2/h4-10,12H,11,13H2,1-3H3/b24-14+,25-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/C)\\C2=Cc3c(Cl)cccc3C2"}, {"compound_id": 3200019, "pref_name": "SD 6166", "inchikey": "VZYZILNMQDUERW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9Cl2NO2/c1-4(10)6(7,8)5(11)9(2)3/h1-3H3", "smiles": "CN(C)C(=O)C(Cl)(Cl)C(=O)C"}, {"compound_id": 3452799, "pref_name": "(E)-2-(2',4'-DIFLUOROBIPHENYL-3-YL)-3-(4-(METHYLSULFONYL)PHENYL)ACRYLIC ACID", "inchikey": "ZXYLKMQVQSUNEQ-RGVLZGJSSA-N", "inchi": "InChI=1S/C22H16F2O4S/c1-29(27,28)18-8-5-14(6-9-18)11-20(22(25)26)16-4-2-3-15(12-16)19-10-7-17(23)13-21(19)24/h2-13H,1H3,(H,25,26)/b20-11+", "smiles": "CS(=O)(=O)c1ccc(\\C=C(\\C(=O)O)/c2cccc(c2)c3ccc(F)cc3F)cc1"}, {"compound_id": 3430179, "pref_name": "2-(2-(2-CHLORO-4-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "ZBNLHZGABWXGEW-GFMRDNFCSA-N", "inchi": "InChI=1S/C20H19ClFN3OS/c1-3-13-4-7-15(8-5-13)23-19(26)11-16-12-27-20(25(16)2)24-18-9-6-14(22)10-17(18)21/h4-10,12H,3,11H2,1-2H3,(H,23,26)/b24-20-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(F)cc3Cl)\\N2C)cc1"}, {"compound_id": 2123562, "pref_name": "CYCLOTHIAZIDE", "inchikey": "BOCUKUHCLICSIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O"}, {"compound_id": 3433056, "pref_name": "YUNACONITINE", "inchikey": "LLEMSCWAKNQHHA-SQJQOUDQSA-N", "inchi": "InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1", "smiles": "CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](C[C@](OC(=O)C)([C@@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6OC(=O)c7ccc(OC)cc7)OC"}, {"compound_id": 3432139, "pref_name": "EVERNIC ACID", "inchikey": "GODLCSLPZIBRMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)", "smiles": "COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1"}, {"compound_id": 3215579, "pref_name": "EZETIMIBE-GLUCURONIDE", "inchikey": "UOFYCFMTERCNEW-ADEYADIWSA-N", "inchi": "InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1", "smiles": "c1cc(ccc1[C@H](CC[C@@H]1[C@@H](c2ccc(cc2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)N(c2ccc(cc2)F)C1=O)O)F"}, {"compound_id": 3445794, "pref_name": "(3-(2-METHOXYPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(P-TOLYL)METHANONE", "inchikey": "FCIFEIGFNQHQFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2S/c1-13-8-10-15(11-9-13)18(22)20-12-14(2)21(19(20)24)16-6-4-5-7-17(16)23-3/h4-12H,1-3H3", "smiles": "COc1ccccc1N2C(=CN(C(=O)c3ccc(C)cc3)C2=S)C"}, {"compound_id": 3201487, "pref_name": "2-METHYL-N-(4-SULFAMOYL-PHENYL)-ACRYLAMIDE", "inchikey": "NQRAOOGLFRBSHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3S/c1-7(2)10(13)12-8-3-5-9(6-4-8)16(11,14)15/h3-6H,1H2,2H3,(H,12,13)(H2,11,14,15)", "smiles": "O=C(C(=C)C)Nc1ccc(cc1)S(=O)(=O)N"}, {"compound_id": 3254549, "pref_name": "4-HYDROXY-5-ISOPROPYL-3-METHYLBENZALDEHYDE", "inchikey": "MZGYHGQVVFEMIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-7(2)10-5-9(6-12)4-8(3)11(10)13/h4-7,13H,1-3H3", "smiles": "CC(C)c1cc(C=O)cc(C)c1O"}, {"compound_id": 3432981, "pref_name": "3-{[[BIS-(2-METHOXY-ETHOXY)-PHOSPHORYL]-(2-FLUORO-PHENYL)-METHYL]-AMINO}-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID 2-METHOXY-ETHYL ESTER", "inchikey": "UOKYWZNVOPOUEX-LVZFUZTISA-N", "inchi": "InChI=1S/C21H30FN2O8PS/c1-27-9-12-30-21(25)17(15-23)20(34-4)24-19(16-7-5-6-8-18(16)22)33(26,31-13-10-28-2)32-14-11-29-3/h5-8,19,24H,9-14H2,1-4H3/b20-17+", "smiles": "COCCOC(=O)\\C(=C(/NC(c1ccccc1F)P(=O)(OCCOC)OCCOC)\\SC)\\C#N"}, {"compound_id": 3457249, "pref_name": "2-(2,6-DIFLUORO-BENZYLSULFANYL)-6,7-DIFLUORO-BENZOTHIAZOLE", "inchikey": "QUBSHEYMUNJAEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7F4NS2/c15-8-2-1-3-9(16)7(8)6-20-14-19-11-5-4-10(17)12(18)13(11)21-14/h1-5H,6H2", "smiles": "Fc1ccc2nc(SCc3c(F)cccc3F)sc2c1F"}, {"compound_id": 3196330, "pref_name": "THENYLCHLOR", "inchikey": "KDWQYMVPYJGPHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3", "smiles": "COc1ccsc1CN(C(=O)CCl)c1c(C)cccc1C"}, {"compound_id": 3449428, "pref_name": "2-(4-BENZYLPHENOXY)ACETALDEHYDE O-PROP-2-YNYL OXIME", "inchikey": "VSFGSJMNPXPMSA-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H17NO2/c1-2-13-21-19-12-14-20-18-10-8-17(9-11-18)15-16-6-4-3-5-7-16/h1,3-12H,13-15H2/b19-12+", "smiles": "C#CCO\\N=C\\COc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3210169, "pref_name": "3,6,9,12-TETRAOXATETRADECANE-1,14-DIYL DIDODECANOATE", "inchikey": "WTVHSVDFIHETFS-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOC(=O)CCCCCCCCCCC"}, {"compound_id": 3433383, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 3-(2,2-DIBROMOETHENYL)-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "ZSKHVNYZUCOULJ-YHSRVBBISA-N", "inchi": "InChI=1S/C49H70Br2O12/c1-11-25(2)42-28(5)17-18-48(63-42)23-33-20-32(62-48)16-15-27(4)41(26(3)13-12-14-31-24-57-44-40(52)29(6)19-35(45(53)59-33)49(31,44)55)60-38-22-36(56-10)43(30(7)58-38)61-46(54)39-34(21-37(50)51)47(39,8)9/h12-15,19,21,25-26,28,30,32-36,38-44,52,55H,11,16-18,20,22-24H2,1-10H3/b13-12+,27-15+,31-14+/t25?,26-,28-,30-,32+,33-,34?,35-,36-,38-,39?,40+,41-,42+,43-,44+,48+,49+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)C5C(C=C(Br)Br)C5(C)C)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3440340, "pref_name": "(E)-2,6-DIFLUORO-N-(4-((1,1,1,3,3,3-HEXAFLUOROPROPAN-2-YLOXYIMINO)METHYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "QZBIUTAHWLPIPX-FLUNURKVSA-N", "inchi": "InChI=1S/C18H11F8N3O3/c19-11-2-1-3-12(20)13(11)14(30)29-16(31)28-10-6-4-9(5-7-10)8-27-32-15(17(21,22)23)18(24,25)26/h1-8,15H,(H2,28,29,30,31)/b27-8+", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(\\C=N\\OC(C(F)(F)F)C(F)(F)F)cc2"}, {"compound_id": 2319938, "pref_name": "CHLORHEXIDINE HYDROCHLORIDE", "inchikey": "WJLVQTJZDCGNJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30Cl2N10.2ClH/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H", "smiles": "Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1"}, {"compound_id": 3431796, "pref_name": "METHYL 4-(3-(((2R,5S)-5-((S)-2-(AMINOMETHYL)PYRROLIDINE-1-CARBONYL)PYRROLIDIN-2-YL)METHYL)UREIDO)BENZOATE", "inchikey": "USDCNOQKDUFKRD-IKGGRYGDSA-N", "inchi": "InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1", "smiles": "COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)cc1"}, {"compound_id": 3431180, "pref_name": "AKAGERINE", "inchikey": "LGSDYQBPJKYJCT-YTLNUPAMSA-N", "inchi": "InChI=1S/C20H24N2O2/c1-3-13(12-23)14-10-18-20-16(8-9-21(18)2)15-6-4-5-7-17(15)22(20)19(24)11-14/h3-7,12,14,18-19,24H,8-11H2,1-2H3/b13-3-/t14-,18+,19+/m1/s1", "smiles": "C\\C=C(\\C=O)/[C@H]1C[C@H](O)n2c3[C@H](C1)N(C)CCc3c4ccccc24"}, {"compound_id": 3231435, "pref_name": "2-(DODECYLOXY)ETHANOL", "inchikey": "SFNALCNOMXIBKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3", "smiles": "CCCCCCCCCCCCOCCO"}, {"compound_id": 3221989, "pref_name": "BENZOPHENONE, 2'-HYDROXY-5'-METHOXY-", "inchikey": "RIFCEURUCJPMOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-17-11-7-8-13(15)12(9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3", "smiles": "COc1ccc(O)c(c1)C(=O)c1ccccc1"}, {"compound_id": 3216820, "pref_name": "UREA, (3-PYRIDINYLMETHYL)-", "inchikey": "PWHUPFOHNXWYSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O/c8-7(11)10-5-6-2-1-3-9-4-6/h1-4H,5H2,(H3,8,10,11)", "smiles": "NC(=O)NCc1cccnc1"}, {"compound_id": 3253283, "pref_name": "HYDROGEN 3-(2-CARBOXYLATOETHYL)-2-[2-[[3-(2-CARBOXYLATOETHYL)-5-CHLORO-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-5-CHLOROBENZOTHIAZOLIUM", "inchikey": "DQSWTRXLMLPWPV-UHFFFAOYSA-N", "inchi": "InChI=1/C25H22Cl2N2O4S2.H2/c1-2-15(11-22-28(9-7-24(30)31)18-13-16(26)3-5-20(18)34-22)12-23-29(10-8-25(32)33)19-14-17(27)4-6-21(19)35-23;/h3-6,11-14H,2,7-10H2,1H3,(H-,30,31,32,33);1H/q;+1/p-1", "smiles": "[H+].O=C([O-])CCN1C(SC2=CC=C(Cl)C=C21)=CC(=CC=3SC=4C=CC(Cl)=CC4[N+]3CCC(=O)[O-])CC"}, {"compound_id": 3209959, "pref_name": "OXYDIPENTONIUM CHLORIDE", "inchikey": "OETCFVMENJQTTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H38N2O/c1-17(2,3)13-9-7-11-15-19-16-12-8-10-14-18(4,5)6/h7-16H2,1-6H3/q+2", "smiles": "[Cl-].[Cl-].C[N+](C)(C)CCCCCOCCCCC[N+](C)(C)C"}, {"compound_id": 3238557, "pref_name": "PENTAERYTHRITOL TETRAACRYLATE", "inchikey": "KNSXNCFKSZZHEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O8/c1-5-13(18)22-9-17(10-23-14(19)6-2,11-24-15(20)7-3)12-25-16(21)8-4/h5-8H,1-4,9-12H2", "smiles": "C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3215099, "pref_name": "2-(A-METHYLBENZYL)ACRYLALDEHYDE", "inchikey": "XGDRYBAMXVBPEY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O/c1-9(8-12)10(2)11-6-4-3-5-7-11/h3-8,10H,1H2,2H3", "smiles": "O=CC(=C)C(C=1C=CC=CC1)C"}, {"compound_id": 3249802, "pref_name": "BUTYL 2-ETHYLHEXYL PHTHALATE", "inchikey": "AVOLBYOSCILFLL-UHFFFAOYNA-N", "inchi": "InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3/t16-/m0/s1", "smiles": "CCCCOC(=O)c1c(cccc1)C(=O)OCC(CC)CCCC"}, {"compound_id": 3444712, "pref_name": "3,6-DIMETHYL-9-(3-FLUOROPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "PLOICHMMXKJRSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22FNO2/c1-11-6-15-20(17(24)8-11)19(13-4-3-5-14(22)10-13)21-16(23-15)7-12(2)9-18(21)25/h3-5,10-12,19,23H,6-9H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4cccc(F)c4)C(=O)CC(C)C3"}, {"compound_id": 3435010, "pref_name": "N-(6-(4-BROMOPHENOXY)PYRIDAZIN-3-YLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "WQXXCZPJODBOLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11BrF2N4O3/c19-10-4-6-11(7-5-10)28-15-9-8-14(24-25-15)22-18(27)23-17(26)16-12(20)2-1-3-13(16)21/h1-9H,(H2,22,23,24,26,27)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Oc3ccc(Br)cc3)nn2"}, {"compound_id": 3452084, "pref_name": "(E)-6-CHLORO-7-IODO-2-(2-PHENYLPROP-1-ENYL)-4H-CHROMEN-4-ONE", "inchikey": "UKEUOLSFEFPWTC-YRNVUSSQSA-N", "inchi": "InChI=1S/C18H12ClIO2/c1-11(12-5-3-2-4-6-12)7-13-8-17(21)14-9-15(19)16(20)10-18(14)22-13/h2-10H,1H3/b11-7+", "smiles": "C\\C(=C/C1=CC(=O)c2cc(Cl)c(I)cc2O1)\\c3ccccc3"}, {"compound_id": 3434066, "pref_name": "2-ISOPROPYLAMINO-4-(2-CHLORO-5-PYRIDYLMETHYLAMINO)-6-METHYLTHIO-1,3,5-TRIAZINE", "inchikey": "DJLLXLWFKKILTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClN6S/c1-8(2)17-12-18-11(19-13(20-12)21-3)16-7-9-4-5-10(14)15-6-9/h4-6,8H,7H2,1-3H3,(H2,16,17,18,19,20)", "smiles": "CSc1nc(NCc2ccc(Cl)nc2)nc(NC(C)C)n1"}, {"compound_id": 3433918, "pref_name": "BLASTADIN S", "inchikey": "QSDNSVYJGONIFW-ZNIXKSQXSA-N", "inchi": "InChI=1S/C17H28N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h5,7,9-10,13-14H,2-4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1", "smiles": "CN(CC[C@H](N)CC(=O)N[C@H]1CC[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)C(=N)N"}, {"compound_id": 3201227, "pref_name": "TUBERACTINOMYCIN O", "inchikey": "IJLXXTHFOUHWGE-XGRXGJMSSA-N", "inchi": "InChI=1S/C25H43N13O9/c26-4-1-2-11(27)6-17(41)33-13-7-31-23(46)18(12-3-5-30-24(28)37-12)38-20(43)14(8-32-25(29)47)34-21(44)15(9-39)36-22(45)16(10-40)35-19(13)42/h8,11-13,15-16,18,39-40H,1-7,9-10,26-27H2,(H,31,46)(H,33,41)(H,34,44)(H,35,42)(H,36,45)(H,38,43)(H3,28,30,37)(H3,29,32,47)/b14-8-/t11-,12+,13-,15-,16-,18-/m0/s1", "smiles": "C1CNC(=N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=CNC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCCN)N)N"}, {"compound_id": 3261528, "pref_name": "3-HYDROXY-A-METHYLTYROSINE", "inchikey": "CJCSPKMFHVPWAR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)", "smiles": "CC(N)(Cc1ccc(O)c(O)c1)C(=O)O"}, {"compound_id": 3443145, "pref_name": "ETHYL 4-(4-(3-(3-CHLORO-4-FLUOROPHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "HINDIXMXYCPMFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClFN4O2S2/c1-3-29-19(28)17-11(2)24-20(30)27-18(17)12-4-6-13(7-5-12)25-21(31)26-14-8-9-16(23)15(22)10-14/h4-10,18H,3H2,1-2H3,(H2,24,27,30)(H2,25,26,31)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3ccc(F)c(Cl)c3)cc2"}, {"compound_id": 3436818, "pref_name": "5,7-DIISOPROPOXY-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "YZBUGXXNJUPERV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O4/c1-13(2)23-16-10-19(24-14(3)4)21-17(22)12-18(25-20(21)11-16)15-8-6-5-7-9-15/h5-14H,1-4H3", "smiles": "CC(C)Oc1cc(OC(C)C)c2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3241267, "pref_name": "1-DOCOSANOL", "inchikey": "NOPFSRXAKWQILS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCO"}, {"compound_id": 3199338, "pref_name": "4-AMINO-5-METHYLPYRIDIN-2(1H)-ONE", "inchikey": "SSQZBQXJYGNUSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O/c1-4-3-8-6(9)2-5(4)7/h2-3H,1H3,(H3,7,8,9)", "smiles": "Cc1c[nH]c(=O)cc1N"}, {"compound_id": 3253270, "pref_name": "CISTINEXINE", "inchikey": "UVOSLKVETODLTR-CXNSMIOJSA-N", "inchi": "InChI=1S/C50H60Br4N6O6S2/c1-59(39-19-11-5-12-20-39)27-35-23-37(51)25-41(53)45(35)57-47(61)43(55-49(63)65-29-33-15-7-3-8-16-33)31-67-68-32-44(56-50(64)66-30-34-17-9-4-10-18-34)48(62)58-46-36(24-38(52)26-42(46)54)28-60(2)40-21-13-6-14-22-40/h3-4,7-10,15-18,23-26,39-40,43-44H,5-6,11-14,19-22,27-32H2,1-2H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t43-,44-/m0/s1", "smiles": "CN(Cc1cc(Br)cc(Br)c1NC(=O)[C@H](CSSC[C@H](NC(=O)OCc2ccccc2)C(=O)Nc3c(Br)cc(Br)cc3CN(C)C4CCCCC4)NC(=O)OCc5ccccc5)C6CCCCC6"}, {"compound_id": 3448352, "pref_name": "3-OXO-8-(2,4,6-TRIMETHYL-PHENYL)-TETRAHYDRO-3LAMBDA(4)-PYRAZOLO[1,2-D][1,4,5]THIADIAZEPINE-7,9-DIONE", "inchikey": "KQSFLGOSEJKEKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3S/c1-10-8-11(2)13(12(3)9-10)14-15(19)17-4-6-22(21)7-5-18(17)16(14)20/h8-9,14H,4-7H2,1-3H3", "smiles": "Cc1cc(C)c(C2C(=O)N3CC[S+]([O-])CCN3C2=O)c(C)c1"}, {"compound_id": 3257598, "pref_name": "N,N'''-1,6-HEXANEDIYLBISGUANIDINE DIHYDROCHLORIDE", "inchikey": "WBLYUCKTWSGGBI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H20N6/c9-7(10)13-5-3-1-2-4-6-14-8(11)12/h1-6H2,(H4,9,10,13)(H4,11,12,14)", "smiles": "N=C(N)NCCCCCCNC(=N)N"}, {"compound_id": 3206454, "pref_name": "1-(1-CYCLOPROPYLVINYL)-4-FLUOROBENZENE", "inchikey": "YLAUWEDWRUWPNX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11F/c1-8(9-2-3-9)10-4-6-11(12)7-5-10/h4-7,9H,1-3H2", "smiles": "FC1=CC=C(C=C1)C(=C)C2CC2"}, {"compound_id": 3432865, "pref_name": "2-BROMO-11-CHLORO-5-METHYL-5H-INDOLO[2,3-B]QUINOLINE", "inchikey": "YBJPTGMDQCBXJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10BrClN2/c1-20-13-7-6-9(17)8-11(13)15(18)14-10-4-2-3-5-12(10)19-16(14)20/h2-8H,1H3", "smiles": "Cn1c2ccc(Br)cc2c(Cl)c3c4ccccc4nc13"}, {"compound_id": 3238985, "pref_name": "(Z)-TETRADEC-5-ENYL ACETATE", "inchikey": "IAGBQBDKOCVGCC-KHPPLWFESA-N", "inchi": "InChI=1/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,3-9,12-15H2,1-2H3", "smiles": "O=C(OCCCCC=CCCCCCCCC)C"}, {"compound_id": 2125111, "pref_name": "QUINIDINE GLUCONATE", "inchikey": "XHKUDCCTVQUHJQ-LCYSNFERSA-N", "inchi": "InChI=1S/C20H24N2O2.C6H12O7/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-5,7-11H,1H2,(H,12,13)/t13-,14-,19+,20-;2-,3-,4+,5-/m01/s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3217792, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2,2'-(METHYLENEDI-4,1-PHENYLENE)BIS[4,5,6,7-TETRABROMO-", "inchikey": "RHFKNNBDKARGKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H10Br8N2O4/c30-18-14-15(19(31)23(35)22(18)34)27(41)38(26(14)40)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)39-28(42)16-17(29(39)43)21(33)25(37)24(36)20(16)32/h1-8H,9H2", "smiles": "Brc1c2C(=O)N(C(=O)c2c(Br)c(Br)c1Br)c1ccc(Cc2ccc(cc2)N2C(=O)c3c(C2=O)c(Br)c(Br)c(Br)c3Br)cc1"}, {"compound_id": 3251980, "pref_name": "MONOHYDROXYMETHOXYCHLOR OLEFIN", "inchikey": "GZADQGXCIZUJOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2O2/c1-19-13-8-4-11(5-9-13)14(15(16)17)10-2-6-12(18)7-3-10/h2-9,18H,1H3", "smiles": "COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(O)cc1"}, {"compound_id": 3259259, "pref_name": "2-CHLORO-6-FLUOROPHENOL", "inchikey": "QIAQIYQASAWZPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClFO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H", "smiles": "c1cc(c(c(c1)Cl)O)F"}, {"compound_id": 3234231, "pref_name": "(3-CHLOROPROPYL)TRIS(1-METHYLETHOXY)SILANE", "inchikey": "BBMMYRPBNQOFGU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27ClO3Si/c1-10(2)14-17(9-7-8-13,15-11(3)4)16-12(5)6/h10-12H,7-9H2,1-6H3", "smiles": "ClCCC[Si](OC(C)C)(OC(C)C)OC(C)C"}, {"compound_id": 3455980, "pref_name": "O-4-NITROPHENYL DIMETHYLCARBAMOTHIOATE", "inchikey": "IODSRTXIHLRCHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3S/c1-10(2)9(15)14-8-5-3-7(4-6-8)11(12)13/h3-6H,1-2H3", "smiles": "CN(C)C(=S)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3212830, "pref_name": "HEXADECYL 3-[2-(5,5-DIMETHYL-2,4-DIOXO-1,3-OXAZOLIDIN-3-YL)-4,4-DIMETHYL-3-OXOVALERAMIDO]-4-ISOPROPOXYBENZOATE", "inchikey": "OFNQIOIGFHZHSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H60N2O8/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-46-34(43)28-23-24-30(47-27(2)3)29(26-28)39-33(42)31(32(41)37(4,5)6)40-35(44)38(7,8)48-36(40)45/h23-24,26-27,31H,9-22,25H2,1-8H3,(H,39,42)", "smiles": "CCCCCCCCCCCCCCCCOC(=O)c1ccc(OC(C)C)c(NC(=O)C(N2C(=O)OC(C)(C)C2=O)C(=O)C(C)(C)C)c1"}, {"compound_id": 3257642, "pref_name": "NITROSYL CHLORIDE", "inchikey": "VPCDQGACGWYTMC-UHFFFAOYSA-N", "inchi": "InChI=1/ClNO/c1-2-3", "smiles": "O=NCl"}, {"compound_id": 3215335, "pref_name": "4-TERT-BUTYLPHTHALIC ANHYDRIDE", "inchikey": "YLJYVKLZVHWUCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3", "smiles": "CC(C)(C)c1cc2c(cc1)C(=O)OC2=O"}, {"compound_id": 3248707, "pref_name": "HEXAHYDRO-4,7-METHANO-1H-INDENYL ACRYLATE", "inchikey": "ISRJTGUYHVPAOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h2,5-6,8-11,13H,1,3-4,7H2", "smiles": "C=CC(=O)OC1C=CC2C3CCC(C3)C12"}, {"compound_id": 3235331, "pref_name": "METHYL 3-PHENYLOXIRANE-2-CARBOXYLATE", "inchikey": "HAFFKTJSQPQAPC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O3/c1-12-10(11)9-8(13-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3", "smiles": "O=C(OC)C1OC1C=2C=CC=CC2"}, {"compound_id": 3431065, "pref_name": "4-(6-((TETRAHYDROFURAN-2-YL)METHYLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE", "inchikey": "XNXUAUVDPXAUGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N5O/c19-10-13-3-5-14(6-4-13)16-12-21-18-8-7-17(22-23(16)18)20-11-15-2-1-9-24-15/h3-8,12,15H,1-2,9,11H2,(H,20,22)", "smiles": "N#Cc1ccc(cc1)c2cnc3ccc(NCC4CCCO4)nn23"}, {"compound_id": 3441299, "pref_name": "N-(4,6-DIMETHYLPYRIMIDIN-2-YLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "KACYWBORBWJSFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30N4O4S/c1-14-13-15(2)21-18(20-14)22-19(25)23-28(26,27)17-12-10-8-6-4-3-5-7-9-11-16(17)24/h13,17H,3-12H2,1-2H3,(H2,20,21,22,23,25)", "smiles": "Cc1cc(C)nc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)n1"}, {"compound_id": 3438340, "pref_name": "4-(3-(4-BROMOPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-3-METHYL-1,5-DIPHENYL-1H-PYRAZOLE", "inchikey": "DOCATACUOMTEIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21BrN4/c1-17-24(23-16-22(27-28-23)18-12-14-20(26)15-13-18)25(19-8-4-2-5-9-19)30(29-17)21-10-6-3-7-11-21/h2-15,23,28H,16H2,1H3", "smiles": "Cc1nn(c2ccccc2)c(c3ccccc3)c1C4CC(=NN4)c5ccc(Br)cc5"}, {"compound_id": 3452561, "pref_name": "6-CHLORO-4'-[5-(2-CHLORO-5-CYANO-PHENYL)BENZOFURAN-2-CARBONYL]BIPHENYL-3-CARBONITRILE", "inchikey": "QALHKVOWGHZLBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H14Cl2N2O2/c30-25-8-1-17(15-32)11-23(25)19-3-5-20(6-4-19)29(34)28-14-22-13-21(7-10-27(22)35-28)24-12-18(16-33)2-9-26(24)31/h1-14H", "smiles": "Clc1ccc(cc1c2ccc(cc2)C(=O)c3oc4ccc(cc4c3)c5cc(ccc5Cl)C#N)C#N"}, {"compound_id": 3457878, "pref_name": "N,N'-(2,2'-(2,2'-(1,1'-BINAPHTHYL-2,2'-DIYLBIS(OXY))BIS(ETHANE-2,1-DIYL))BIS(SULFANEDIYL)BIS(ETHANE-2,1-DIYL))DIFURAN-2-CARBOXAMIDE", "inchikey": "ICGZXBUWGPFBSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H40N2O4S4/c43-37(27-31-9-5-21-49-31)41-17-23-47-25-19-45-35-15-13-29-7-1-3-11-33(29)39(35)40-34-12-4-2-8-30(34)14-16-36(40)46-20-26-48-24-18-42-38(44)28-32-10-6-22-50-32/h1-16,21-22H,17-20,23-28H2,(H,41,43)(H,42,44)", "smiles": "O=C(Cc1cccs1)NCCSCCOc2ccc3ccccc3c2c4c(OCCSCCNC(=O)Cc5cccs5)ccc6ccccc46"}, {"compound_id": 3233797, "pref_name": "LAZABEMIDE", "inchikey": "JZXRLKWWVNUZRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN3O/c9-6-1-2-7(12-5-6)8(13)11-4-3-10/h1-2,5H,3-4,10H2,(H,11,13)", "smiles": "NCCNC(=O)c1ccc(Cl)cn1"}, {"compound_id": 3451559, "pref_name": "4-(8-CYANO-7-(3,4-DIMETHOXYPHENYL)-3-METHYL-[1,2,4]TRIAZOLO[4,3-C]PYRIMIDIN-5-YLAMINO)BENZENESULFONAMIDE", "inchikey": "ZSSQXENBWWUWRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N7O4S/c1-12-26-27-20-16(11-22)19(13-4-9-17(31-2)18(10-13)32-3)25-21(28(12)20)24-14-5-7-15(8-6-14)33(23,29)30/h4-10H,1-3H3,(H,24,25)(H2,23,29,30)", "smiles": "COc1ccc(cc1OC)c2nc(Nc3ccc(cc3)S(=O)(=O)N)n4c(C)nnc4c2C#N"}, {"compound_id": 3428029, "pref_name": "3-(3,4,6,7,12,12A-HEXAHYDRO-1H-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOL-2-YL)-N-PHENYL-PROPIONAMIDE", "inchikey": "NZYTYGFHNVTAIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N4O/c28-23(24-17-6-2-1-3-7-17)10-11-26-12-13-27-16-22-20(14-18(27)15-26)19-8-4-5-9-21(19)25-22/h1-9,18,25H,10-16H2,(H,24,28)", "smiles": "O=C(CCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)Nc5ccccc5"}, {"compound_id": 3246301, "pref_name": "3,3-BIS(METHOXYMETHYL)-2,6-DIMETHYLHEPTANE", "inchikey": "BHPDSAAGSUWVMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O2/c1-11(2)7-8-13(9-14-5,10-15-6)12(3)4/h11-12H,7-10H2,1-6H3", "smiles": "COCC(CCC(C)C)(COC)C(C)C"}, {"compound_id": 3232878, "pref_name": "ISOCICUTOXIN", "inchikey": "FQVNSJQTSOVRKZ-HGBMKXHTSA-N", "inchi": "InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4-,10-8+,15-12+", "smiles": "CCCC(/C=C/C=C/C=CC#CC#CCCCO)O"}, {"compound_id": 3433781, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL ISOBUTYL OXALATE", "inchikey": "DNVCKOGIWFFSMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15BrClF3N2O4/c1-10(2)8-29-17(27)18(28)30-9-26-15(11-3-5-12(21)6-4-11)13(7-25)14(20)16(26)19(22,23)24/h3-6,10H,8-9H2,1-2H3", "smiles": "CC(C)COC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3436934, "pref_name": "N-(6-CHLOROBENZOTHIAZOL-2-YL)-2-(4-FLUOROBENZYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "VRYVMWWPJPFMHU-QGMBQPNBSA-N", "inchi": "InChI=1S/C15H10ClFN4S2/c16-10-3-6-12-13(7-10)23-15(19-12)20-14(22)21-18-8-9-1-4-11(17)5-2-9/h1-8H,(H2,19,20,21,22)/b18-8+", "smiles": "Fc1ccc(\\C=N\\NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1"}, {"compound_id": 3429029, "pref_name": "5-(3-CHLORO-PHENYL)-7-PHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YLAMINE ", "inchikey": "KKYWVNPRFIJNKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN4/c19-13-6-4-5-12(9-13)15-10-23(14-7-2-1-3-8-14)18-16(15)17(20)21-11-22-18/h1-11H,(H2,20,21,22)", "smiles": "Nc1ncnc2c1c(cn2c3ccccc3)c4cccc(Cl)c4"}, {"compound_id": 3219965, "pref_name": "THIAZOLE, 4,5-DIHYDRO-2-METHYL-", "inchikey": "JUIQOABNSLTJSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3", "smiles": "CC1=NCCS1"}, {"compound_id": 3454245, "pref_name": "N'-TERT-BUTYL-N'-(2-CHLOROBENZOYL)-3-METHOXY-2-METHYLBENZOHYDRAZIDE", "inchikey": "PIEYNDWUOMEKNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O3/c1-13-14(10-8-12-17(13)26-5)18(24)22-23(20(2,3)4)19(25)15-9-6-7-11-16(15)21/h6-12H,1-5H3,(H,22,24)", "smiles": "COc1cccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)c1C"}, {"compound_id": 3204749, "pref_name": "4-ISONICOTINIC ACID ANILIDE", "inchikey": "FCTZHFATVFONMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O/c15-12(10-6-8-13-9-7-10)14-11-4-2-1-3-5-11/h1-9H,(H,14,15)", "smiles": "O=C(Nc1ccccc1)c2ccncc2"}, {"compound_id": 3218533, "pref_name": "ETHYL 2-BENZYLACETOACETATE", "inchikey": "XDWQYMXQMNUWID-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3", "smiles": "O=C(OCC)C(C(=O)C)CC=1C=CC=CC1"}, {"compound_id": 3198813, "pref_name": "CYCLOOCTANEMETHANOL", "inchikey": "ZHPBLHYKDKSZCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O/c10-8-9-6-4-2-1-3-5-7-9/h9-10H,1-8H2", "smiles": "OCC1CCCCCCC1"}, {"compound_id": 3213250, "pref_name": "2-BROMOPROPAN-1-OL", "inchikey": "DBTWOTKWIVISQR-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7BrO/c1-3(4)2-5/h3,5H,2H2,1H3", "smiles": "BrC(C)CO"}, {"compound_id": 3430442, "pref_name": "HINESOL", "inchikey": "ICWHTQRTTHCUHW-GZBFAFLISA-N", "inchi": "InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m0/s1", "smiles": "C[C@H]1CCC=C(C)[C@]12CC[C@H](C2)C(C)(C)O"}, {"compound_id": 3447129, "pref_name": "RS-TRANS-4-CHLORO-N-(4-CYANOBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE ", "inchikey": "BOVMTMZFXUMNPZ-RUDMXATFSA-N", "inchi": "InChI=1S/C17H21ClN2O/c1-13(2)11-20(17(21)9-4-14(3)18)12-16-7-5-15(10-19)6-8-16/h4-9,13-14H,11-12H2,1-3H3/b9-4+", "smiles": "CC(C)CN(Cc1ccc(cc1)C#N)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3251313, "pref_name": "3,3'-[(2,3-DIHYDROXYPROPYL)IMINO]BISPROPIONONITRILE", "inchikey": "GAPDHXRQKMUCKH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15N3O2/c10-3-1-5-12(6-2-4-11)7-9(14)8-13/h9,13-14H,1-2,5-8H2", "smiles": "N#CCCN(CCC#N)CC(O)CO"}, {"compound_id": 3454953, "pref_name": "(E)-2-(2-((2-FLUOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "PDZQMFVCGHSBCH-CAPFRKAQSA-N", "inchi": "InChI=1S/C17H17FN2O3/c1-19-17(21)16(20-22-2)13-8-4-3-7-12(13)11-23-15-10-6-5-9-14(15)18/h3-10H,11H2,1-2H3,(H,19,21)/b20-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccccc2F"}, {"compound_id": 3194047, "pref_name": "1,1,3-TRIETHOXYPENTANE", "inchikey": "PWKMTQDJPIKIPC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O3/c1-5-10(12-6-2)9-11(13-7-3)14-8-4/h10-11H,5-9H2,1-4H3", "smiles": "O(CC)C(OCC)CC(OCC)CC"}, {"compound_id": 3450664, "pref_name": "4-ETHYL-3-(3-FLUOROPHENYL)-1-(3-(TRIFLUOROMETHYL)PHENYL)PYRROLIDIN-2-ONE", "inchikey": "BOYAYDCAQXMQSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F4NO/c1-2-12-11-24(16-8-4-6-14(10-16)19(21,22)23)18(25)17(12)13-5-3-7-15(20)9-13/h3-10,12,17H,2,11H2,1H3", "smiles": "CCC1CN(C(=O)C1c2cccc(F)c2)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3239911, "pref_name": "BENZENEPROPANOL, .ALPHA.-ETHYL-.ALPHA.-METHYL-, 1-ACETATE", "inchikey": "HIWRBTFSEFIZNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-14(3,16-12(2)15)11-10-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3", "smiles": "CCC(C)(CCc1ccccc1)OC(C)=O"}, {"compound_id": 3236897, "pref_name": "DICYCLOHEXYL", "inchikey": "WVIIMZNLDWSIRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2", "smiles": "C1CCC(CC1)C1CCCCC1"}, {"compound_id": 3230681, "pref_name": "3-HEPTYLDIHYDROFURAN-2(3H)-ONE", "inchikey": "ABQLAMJAQZFPJI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-2-3-4-5-6-7-10-8-9-13-11(10)12/h10H,2-9H2,1H3", "smiles": "O=C1OCCC1CCCCCCC"}, {"compound_id": 3430225, "pref_name": "N-(4-CHLOROPHENYL)-2-(3-METHYL-2-(4-(TRIFLUOROMETHOXY)PHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "ADLVNFDHHKENIS-BWAHOGKJSA-N", "inchi": "InChI=1S/C19H15ClF3N3O2S/c1-26-15(10-17(27)24-13-4-2-12(20)3-5-13)11-29-18(26)25-14-6-8-16(9-7-14)28-19(21,22)23/h2-9,11H,10H2,1H3,(H,24,27)/b25-18-", "smiles": "CN1C(=CS/C/1=N\\c2ccc(OC(F)(F)F)cc2)CC(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3218979, "pref_name": "(S)-TIMOLOL", "inchikey": "BLJRIMJGRPQVNF-JTQLQIEISA-N", "inchi": "InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1", "smiles": "CC(C)(C)NC[C@@H](COc1c(nsn1)N1CCOCC1)O"}, {"compound_id": 3444113, "pref_name": "CIS-(E)-2-(3-(2,4-DICHLOROPHENOXY)-2-(PHENYL)-4-OXOAZETIDIN-1-YL)-5-(2-(5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)VINYL)-6,7-DIHYDRO-7,7-DIMETHYLBENZO[B]THIOPHENE-3-CARBONITRILE", "inchikey": "SBBLNNDIFDLOOI-DDKWDXNBSA-N", "inchi": "InChI=1S/C38H29Cl3N4O2S/c1-22-27(35(41)45(43-22)26-12-8-5-9-13-26)16-14-23-18-28-29(21-42)37(48-34(28)38(2,3)20-23)44-32(24-10-6-4-7-11-24)33(36(44)46)47-31-17-15-25(39)19-30(31)40/h4-19,32-33H,20H2,1-3H3/b16-14+/t32-,33+/m1/s1", "smiles": "Cc1nn(c(Cl)c1\\C=C\\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccccc6)c7ccccc7"}, {"compound_id": 3247877, "pref_name": "PENTADECYL D-GLUCOSIDE", "inchikey": "ISGYDHIDXXZAOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26-21-20(25)19(24)18(23)17(16-22)27-21/h17-25H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3443839, "pref_name": "(E)-2,4-DICHLORO-1-(4-METHYLSTYRYL)BENZENE", "inchikey": "LFABVKFQPSLSHK-VOTSOKGWSA-N", "inchi": "InChI=1S/C15H12Cl2/c1-11-2-4-12(5-3-11)6-7-13-8-9-14(16)10-15(13)17/h2-10H,1H3/b7-6+", "smiles": "Cc1ccc(\\C=C\\c2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3194625, "pref_name": "1,3-PROPANEDIAMINE, N,N'-BIS(2-AMINOETHYL)-", "inchikey": "UWMHHZFHBCYGCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2", "smiles": "NCCNCCCNCCN"}, {"compound_id": 3210362, "pref_name": "BACCATIN I", "inchikey": "NHMSEMKTDAYSGW-GBOMIYAHSA-N", "inchi": "InChI=1S/C32H44O13/c1-14-22(40-15(2)33)11-21-26(43-18(5)36)28-31(10,23(41-16(3)34)12-24(42-17(4)35)32(28)13-39-32)29(45-20(7)38)27(44-19(6)37)25(14)30(21,8)9/h21-24,26-29H,11-13H2,1-10H3/t21-,22+,23+,24+,26-,27-,28+,29+,31-,32-/m1/s1", "smiles": "CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C"}, {"compound_id": 2123255, "pref_name": "BUPROPION HYDROCHLORIDE", "inchikey": "HEYVINCGKDONRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO.ClH/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10;/h5-9,15H,1-4H3;1H", "smiles": "CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl"}, {"compound_id": 3223851, "pref_name": "PHENOL, 4-NITRO-2-[[(2,4,6-TRIPROPOXYPHENYL)METHYLENE]AMINO]-", "inchikey": "QNFLOJLBFREGQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O6/c1-4-9-28-17-13-21(29-10-5-2)18(22(14-17)30-11-6-3)15-23-19-12-16(24(26)27)7-8-20(19)25/h7-8,12-15,25H,4-6,9-11H2,1-3H3/b23-15+", "smiles": "CCCOc1cc(OCCC)c(C=Nc2c(O)ccc(c2)[N+](=O)[O-])c(OCCC)c1"}, {"compound_id": 3440522, "pref_name": "FENOXAPROP-P", "inchikey": "MPPOHAUSNPTFAJ-SECBINFHSA-N", "inchi": "InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)/t9-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1)C(=O)O"}, {"compound_id": 3198612, "pref_name": "50-(4-NONYLPHENOXY)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-HEXADECAOXAPENTACONTAN-1-OL", "inchikey": "XYFPAHRNVLCKAN-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3256202, "pref_name": "MORPHOLINE, 4-(2-ETHOXY-5-METHYL-4-NITROPHENYL)-", "inchikey": "WJPHGAWNECZFCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O4/c1-3-19-13-9-11(15(16)17)10(2)8-12(13)14-4-6-18-7-5-14/h8-9H,3-7H2,1-2H3", "smiles": "CCOc1c(cc(C)c(c1)[N+](=O)[O-])N1CCOCC1"}, {"compound_id": 3234800, "pref_name": "SPICLOMAZINE", "inchikey": "CFOYBMUYCBSDAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3OS2/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22/h1-2,4-7,14H,3,8-13,15H2,(H,24,27)", "smiles": "Clc1cc2c(Sc3c(cccc3)N2CCCN2CCC3(CC2)NC(=O)CS3)cc1"}, {"compound_id": 2322119, "pref_name": "CALCIMYCIN", "inchikey": "HIYAVKIYRIFSCZ-CYEMHPAKSA-N", "inchi": "InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1", "smiles": "CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O"}, {"compound_id": 3257663, "pref_name": "SR 33287", "inchikey": "ZVRBFQSPBKYIAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N2O2/c1-18(2)22-17-20-9-6-7-15-27(20)23(22)24(28)19-10-12-21(13-11-19)29-16-8-14-26-25(3,4)5/h6-7,9-13,15,17-18,26H,8,14,16H2,1-5H3", "smiles": "CC(C)c1cc2ccccn2c1C(=O)c3ccc(OCCCNC(C)(C)C)cc3"}, {"compound_id": 3193743, "pref_name": "9-OCTADECENAMIDE, 12-HYDROXY-N,N-BIS(2-HYDROXYETHYL)-, (9Z,12R)-", "inchikey": "PDVQCPFKYPYROG-XFXZXTDPSA-N", "inchi": "InChI=1S/C22H43NO4/c1-2-3-4-11-14-21(26)15-12-9-7-5-6-8-10-13-16-22(27)23(17-19-24)18-20-25/h9,12,21,24-26H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1", "smiles": "CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)N(CCO)CCO"}, {"compound_id": 3192851, "pref_name": "5-METHOXY-METHYLINDOLEACETIC ACID", "inchikey": "TXWGINUZLBAKDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)", "smiles": "COc1cc2c([nH]c(C)c2CC(=O)[O-])cc1"}, {"compound_id": 2321245, "pref_name": "CP-609754", "inchikey": "JAHDAIPFBPPQHQ-GDLZYMKVSA-N", "inchi": "InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3/t29-/m1/s1", "smiles": "C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1"}, {"compound_id": 3259982, "pref_name": "[1,1':4',1''-TERPHENYL]-4-CARBONITRILE, 4''-PENTYL-", "inchikey": "AITQOXOBSMXBRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22/h6-17H,2-5H2,1H3", "smiles": "CCCCCc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3455898, "pref_name": "(E)-N-METHOXY-2-OXO-2-((PROPAN-2-YLIDENEAMINOOXY)CARBONYLAMINO)ACETIMIDOYL CYANIDE", "inchikey": "PZOKDLIAGOVWPX-WUXMJOGZSA-N", "inchi": "InChI=1S/C8H10N4O4/c1-5(2)11-16-8(14)10-7(13)6(4-9)12-15-3/h1-3H3,(H,10,13,14)/b12-6+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC(=O)ON=C(C)C"}, {"compound_id": 2319522, "pref_name": "SULCARDINE SULFATE", "inchikey": "BQCSIJGCWZAHPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33N3O4S.H2O4S/c1-31-22-6-8-23(9-7-22)32(29,30)25-16-19-14-20(17-26-10-2-3-11-26)24(28)21(15-19)18-27-12-4-5-13-27;1-5(2,3)4/h6-9,14-15,25,28H,2-5,10-13,16-18H2,1H3;(H2,1,2,3,4)", "smiles": "COc1ccc(S(=O)(=O)NCc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1.O=S(=O)(O)O"}, {"compound_id": 3436181, "pref_name": "7-(MORPHOLINOMETHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "ULBVJPOAKFDBKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O5/c23-18-12-19(15-2-4-16(5-3-15)22(24)25)27-20-11-14(1-6-17(18)20)13-21-7-9-26-10-8-21/h1-6,11-12H,7-10,13H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3ccc(CN4CCOCC4)cc3O2"}, {"compound_id": 3262060, "pref_name": "2,3,4-TRIMETHOXYBENZALDEHYDE OXIME", "inchikey": "ZWGRTKBQWHZYFL-IZZDOVSWSA-N", "inchi": "InChI=1/C10H13NO4/c1-13-8-5-4-7(6-11-12)9(14-2)10(8)15-3/h4-6,12H,1-3H3", "smiles": "ON=CC1=CC=C(OC)C(OC)=C1OC"}, {"compound_id": 3435966, "pref_name": "5-ETHYL-6-IMINO-2-THIOXO-5-(3,4,5-TRIMETHOXYBENZYL)TETRAHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "NWRJCDSJHPIBBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O4S/c1-5-16(13(17)18-15(24)19-14(16)20)8-9-6-10(21-2)12(23-4)11(7-9)22-3/h6-7H,5,8H2,1-4H3,(H3,17,18,19,20,24)", "smiles": "CCC1(Cc2cc(OC)c(OC)c(OC)c2)C(=N)NC(=S)NC1=O"}, {"compound_id": 3193545, "pref_name": "AZD2563", "inchikey": "HBUJYEUPIIJJOS-PBHICJAKSA-N", "inchi": "InChI=1S/C21H21F2N3O7/c22-15-7-13(26-9-14(33-21(26)30)11-31-18-3-6-32-24-18)8-16(23)19(15)12-1-4-25(5-2-12)20(29)17(28)10-27/h1,3,6-8,14,17,27-28H,2,4-5,9-11H2/t14-,17+/m1/s1", "smiles": "O=C([C@@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1"}, {"compound_id": 3207374, "pref_name": "2-BUTANESULFONIC ACID", "inchikey": "BRXCDHOLJPJLLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O3S/c1-3-4(2)8(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)", "smiles": "CCC(C)[S](O)(=O)=O"}, {"compound_id": 3430103, "pref_name": "3,5-DIHYDROXY-4-ISOPROPYLSTILBENE", "inchikey": "ZISJNXNHJRQYJO-CMDGGOBGSA-N", "inchi": "InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+", "smiles": "CC(C)c1c(O)cc(\\C=C\\c2ccccc2)cc1O"}, {"compound_id": 3221054, "pref_name": "DISODIUM 8-[[4-[ETHYL[(3-SULPHONATOPHENYL)METHYL]AMINO]PHENYL]AZO]-5-(PHENYLAZO)NAPHTHALENE-2-SULPHONATE", "inchikey": "VUSXFUGOIRPDBR-UHFFFAOYSA-L", "inchi": "InChI=1/C31H27N5O6S2.2Na/c1-2-36(21-22-7-6-10-26(19-22)43(37,38)39)25-13-11-24(12-14-25)33-35-31-18-17-30(34-32-23-8-4-3-5-9-23)28-16-15-27(20-29(28)31)44(40,41)42;;/h3-20H,2,21H2,1H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)CN(C2=CC=C(N=NC3=CC=C(N=NC=4C=CC=CC4)C=5C=CC(=CC35)S(=O)(=O)[O-])C=C2)CC"}, {"compound_id": 3439443, "pref_name": "1-(2, 4-DINITROPHENYL)-3, 5-DIMETHYL-1H-PYRAZOLE", "inchikey": "UMBVNCGCAYHVJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N4O4/c1-7-5-8(2)13(12-7)10-4-3-9(14(16)17)6-11(10)15(18)19/h3-6H,1-2H3", "smiles": "Cc1cc(C)n(n1)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3222299, "pref_name": "BIS(8-METHYLNONYL) PHTHALATE", "inchikey": "PYBIVQKGIABWHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H47O3P/c1-24(2)18-12-7-5-9-16-22-28-30(27,26-20-14-11-15-21-26)29-23-17-10-6-8-13-19-25(3)4/h11,14-15,20-21,24-25H,5-10,12-13,16-19,22-23H2,1-4H3", "smiles": "CC(C)CCCCCCCOP(=O)(OCCCCCCCC(C)C)c1ccccc1"}, {"compound_id": 3453798, "pref_name": "N-(3,4-DIETHOXYPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "ZXGIXMQMEPPOSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O3/c1-4-16-12-8-7-11(9-13(12)17-5-2)14-10-15-18-6-3/h7-10H,4-6H2,1-3H3,(H,14,15)", "smiles": "CCO\\N=C\\Nc1ccc(OCC)c(OCC)c1"}, {"compound_id": 3229838, "pref_name": "CITALOPRAM AMIDE", "inchikey": "LYYWQJNKWCANAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23FN2O2/c1-23(2)11-3-10-20(16-5-7-17(21)8-6-16)18-9-4-14(19(22)24)12-15(18)13-25-20/h4-9,12H,3,10-11,13H2,1-2H3,(H2,22,24)", "smiles": "CN(CCCC1(OCc2c1ccc(c2)C(=O)N)c1ccc(cc1)F)C"}, {"compound_id": 3245818, "pref_name": "SAPONARIOSIDE G", "inchikey": "GAEHQHKGPCGEPQ-BEXUNXHQSA-N", "inchi": "InChI=1S/C53H84O25/c1-48(2)13-14-53(47(70)78-45-40(67)41(77-44-39(66)36(63)33(60)25(18-55)74-44)34(61)26(75-45)20-72-42-38(65)35(62)32(59)24(17-54)73-42)22(15-48)21-7-8-27-49(3)11-10-30(76-43-37(64)31(58)23(56)19-71-43)52(6,46(68)69)28(49)9-12-50(27,4)51(21,5)16-29(53)57/h7,22-45,54-67H,8-20H2,1-6H3,(H,68,69)/t22-,23+,24+,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45-,49+,50+,51+,52-,53+/m0/s1", "smiles": 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"InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H", "smiles": "O=C1C=Cc2ccccc2C1=O"}, {"compound_id": 3244435, "pref_name": "1-BROMO-1,1-DIFLUOROETHANE", "inchikey": "MGCGGCMKJWCMKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3BrF2/c1-2(3,4)5/h1H3", "smiles": "CC(F)(F)Br"}, {"compound_id": 3229022, "pref_name": "1,4,5-TRIHYDROXY-8-[(2-HYDROXYETHYL)AMINO]ANTHRAQUINONE", "inchikey": "SCJFFDFUNHMDSE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13NO6/c18-6-5-17-7-1-2-8(19)12-11(7)15(22)13-9(20)3-4-10(21)14(13)16(12)23/h1-4,17-21H,5-6H2", "smiles": "O=C1C=2C(O)=CC=C(O)C2C(=O)C=3C(=CC=C(O)C13)NCCO"}, {"compound_id": 3222064, "pref_name": "DECYL NORBORNENE", "inchikey": "SBLFXQDQYURKCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H30/c1-2-3-4-5-6-7-8-9-10-16-13-15-11-12-17(16)14-15/h15H,2-14H2,1H3", "smiles": "CCCCCCCCCCC1=C2CCC(C1)C2"}, {"compound_id": 3221471, "pref_name": "6-[[2-CHLORO-4-(METHYLSULPHONYL)PHENYL]AZO]-3,4-DIHYDRO-2,2,4,7-TETRAMETHYL-2H-QUINOLINE-1-ETHANOL", "inchikey": "HOOCPUZKGIXXDM-UHFFFAOYSA-N", "inchi": "InChI=1/C22H28ClN3O3S/c1-14-10-21-17(15(2)13-22(3,4)26(21)8-9-27)12-20(14)25-24-19-7-6-16(11-18(19)23)30(5,28)29/h6-7,10-12,15,27H,8-9,13H2,1-5H3", "smiles": "O=S(=O)(C1=CC=C(N=NC=2C=C3C(=CC2C)N(CCO)C(C)(C)CC3C)C(Cl)=C1)C"}, {"compound_id": 3451147, "pref_name": "3-(5-(4-METHOXYPHENYL)-1,3,4-THIADIAZOL-2-YL)-4HPYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "FSFXFMMWUPQANV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N4O2S/c1-23-12-7-5-11(6-8-12)15-19-20-16(24-15)13-10-18-14-4-2-3-9-21(14)17(13)22/h2-10H,1H3", "smiles": "COc1ccc(cc1)c2nnc(s2)C3=CN=C4C=CC=CN4C3=O"}, {"compound_id": 3225553, "pref_name": "(3-HYDROXY-2-OCTADECA-9,12-DIENOYLOXYPROPYL) OCTADECA-9,12-DIENOATE", "inchikey": "MQGBAQLIFKSMEM-UHFFFAOYSA-N", "inchi": "InChI=1/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3", "smiles": "CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3231451, "pref_name": "2,5-PYRROLIDINEDIONE, 1-[2-[[2-[[2-[(2-AMINOETHYL) AMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]-, MONOPOLYISOBUTENYL DERIVS., REACTION PRODUCTS WITH MOLYBDENUM OXIDE (M0O3), SULFURIZED", "inchikey": "QXIBZXNSEWJBCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25N5O2/c1-9(2)3-10-4-11(18)17(12(10)19)8-16-7-15-6-14-5-13/h9-10,14-16H,3-8,13H2,1-2H3", "smiles": "[O--].[O--].[O--].[Mo].CC(C)CC1CC(=O)N(CNCNCNCN)C1=O"}, {"compound_id": 3240959, "pref_name": "N-(1,1-DIMETHOXYETHYL)CYCLOHEXYLAMINE", "inchikey": "HENPAQQGODZROV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO2/c1-10(12-2,13-3)11-9-7-5-4-6-8-9/h9,11H,4-8H2,1-3H3", "smiles": "COC(C)(NC1CCCCC1)OC"}, {"compound_id": 3249199, "pref_name": "1H-IMIDAZOLE-4-CARBOXYLIC ACID, 5-METHYL-, ETHYL ESTER", "inchikey": "VLDUBDZWWNLZCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2/c1-3-11-7(10)6-5(2)8-4-9-6/h4H,3H2,1-2H3,(H,8,9)", "smiles": "CCOC(=O)c1c(C)[nH]cn1"}, {"compound_id": 3225664, "pref_name": "TRAMADOL MET 29 -618", "inchikey": "FHVLUQRBMPIDLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H43ClNO14/c1-30(2,29,24-20(35)16(31)18(33)22(43-24)26(37)38,25-21(36)17(32)19(34)23(44-25)27(39)40)12-14-7-4-5-10-28(14,41)13-8-6-9-15(11-13)42-3/h6,8-9,11,14,16-25,31-36,41H,4-5,7,10,12H2,1-3H3,(H,37,38)(H,39,40)", "smiles": "C1(O)(c2cc(OC)ccc2)C(CCCC1)CN(C3C(C(C(C(O3)C(O)=O)O)O)O)(C4C(C(C(C(O4)C(O)=O)O)O)O)(C)(Cl)C"}, {"compound_id": 3452018, "pref_name": "1-(3-CHLOROPROPYL)-5-NITRO-2-TRIFLUOROMETHYL-1HBENZIMIDAZOLE", "inchikey": "WQQASVBILIRUMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClF3N3O2/c12-4-1-5-17-9-3-2-7(18(19)20)6-8(9)16-10(17)11(13,14)15/h2-3,6H,1,4-5H2", "smiles": "[O-][N+](=O)c1ccc2c(c1)nc(n2CCCCl)C(F)(F)F"}, {"compound_id": 3453540, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(2,2,2-TRIFLUOROETHOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "YUUNHCIPWDEWGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClF3N3O2/c1-3-12-13(17)14(23(2)22-12)15(24)21-8-10-4-6-11(7-5-10)25-9-16(18,19)20/h4-7H,3,8-9H2,1-2H3,(H,21,24)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(OCC(F)(F)F)cc2)c1Cl"}, {"compound_id": 3451317, "pref_name": "2-(4-CHLOROPHENYL)-5-[4-(1H-PYRROL-1-YL)PHENYL]-1,3,4-OXADIAZOLE", "inchikey": "TYXFKELLPCUOBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3O/c19-15-7-3-13(4-8-15)17-20-21-18(23-17)14-5-9-16(10-6-14)22-11-1-2-12-22/h1-12H", "smiles": "Clc1ccc(cc1)c2oc(nn2)c3ccc(cc3)n4cccc4"}, {"compound_id": 3199838, "pref_name": "4-AMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID", "inchikey": "APRRQJCCBSJQOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)", "smiles": "Nc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3230430, "pref_name": "2,2'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[N-(2,4-DIMETHYLPHENYL)-3-OXOBUTYRAMIDE]", "inchikey": "YXSIPVMEJUWUHA-UHFFFAOYSA-N", "inchi": "InChI=1/C38H40N6O6/c1-21-9-13-29(23(3)17-21)39-37(47)35(25(5)45)43-41-31-15-11-27(19-33(31)49-7)28-12-16-32(34(20-28)50-8)42-44-36(26(6)46)38(48)40-30-14-10-22(2)18-24(30)4/h9-20,35-36H,1-8H3,(H,39,47)(H,40,48)", "smiles": "O=C(NC1=CC=C(C=C1C)C)C(N=NC=2C=CC(=CC2OC)C3=CC=C(N=NC(C(=O)NC4=CC=C(C=C4C)C)C(=O)C)C(OC)=C3)C(=O)C"}, {"compound_id": 3205235, "pref_name": "TRIFLUOROACETIC ANHYDRIDE", "inchikey": "QAEDZJGFFMLHHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10", "smiles": "FC(F)(F)C(=O)OC(=O)C(F)(F)F"}, {"compound_id": 2324242, "pref_name": "ATF-936", "inchikey": "IIBRYYCFSIBSFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30N2O4/c1-6-16-36-24-13-14-26-25(18-24)29(23-11-9-22(10-12-23)20(3)4)31-30(33)32(26)19-21-8-15-27(34-5)28(17-21)35-7-2/h1,8-15,17-18,20H,7,16,19H2,2-5H3", "smiles": "C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OC)c(OCC)c1"}, {"compound_id": 3227652, "pref_name": "BENZYL HYDROGEN 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"InChI=1S/C23H20N4O4S/c1-13-5-2-3-7-17(13)25-23(32)26-22(31)16-12-27(9-10-28)20-14-6-4-8-24-19(14)18(29)11-15(20)21(16)30/h2-8,11-12,28-29H,9-10H2,1H3,(H2,25,26,31,32)", "smiles": "Cc1ccccc1NC(=S)NC(=O)C2=CN(CCO)c3c(cc(O)c4ncccc34)C2=O"}, {"compound_id": 3236956, "pref_name": "MITEMCINAL", "inchikey": "BELMMAAWNYFCGF-PZXAHSFZSA-N", "inchi": "InChI=1S/C40H69NO12/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3/t22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC"}, {"compound_id": 3444702, "pref_name": "1-[2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)ACETYL]-4-(4-NITROPHENYL)THIOSEMICARBAZIDE", "inchikey": "GEENNNMQMNWSJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N6O3S/c1-9-7-10(2)19(18-9)8-13(21)16-17-14(24)15-11-3-5-12(6-4-11)20(22)23/h3-7H,8H2,1-2H3,(H,16,21)(H2,15,17,24)", "smiles": "Cc1cc(C)n(CC(=O)NNC(=S)Nc2ccc(cc2)[N+](=O)[O-])n1"}, {"compound_id": 3258141, "pref_name": "4,4'-DICHLORO-2,2'-DIMETHOXY-5,5'-DIMETHYL-A,A'-TEREPHTHALOYLDIACETANILIDE", "inchikey": "VXHLISXRMLVWHM-UHFFFAOYSA-N", "inchi": "InChI=1/C28H26Cl2N2O6/c1-15-9-21(25(37-3)11-19(15)29)31-27(35)13-23(33)17-5-7-18(8-6-17)24(34)14-28(36)32-22-10-16(2)20(30)12-26(22)38-4/h5-12H,13-14H2,1-4H3,(H,31,35)(H,32,36)", "smiles": "O=C(NC1=CC(=C(Cl)C=C1OC)C)CC(=O)C2=CC=C(C=C2)C(=O)CC(=O)NC3=CC(=C(Cl)C=C3OC)C"}, {"compound_id": 3260191, "pref_name": "SODIUM 3-[[5-HYDROXY-2-[(4-HYDROXYPHENYL)SULPHONYL]PHENYL]METHYL]NAPHTHALENE-2-SULPHONATE", "inchikey": "HOEKVZNWDQWFTE-UHFFFAOYSA-M", "inchi": "InChI=1/C23H18O7S2.Na/c24-19-5-8-21(9-6-19)31(26,27)22-10-7-20(25)13-18(22)12-17-11-15-3-1-2-4-16(15)14-23(17)32(28,29)30;/h1-11,13-14,24-25H,12H2,(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2Cc3cc4ccccc4cc3S(=O)(=O)[O-]"}, {"compound_id": 3433775, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(4-FLUOROPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "ODOTZNWJUOFUQE-DYUKIBRESA-N", "inchi": "InChI=1S/C16H14ClFN6O2/c17-14-6-1-11(9-20-14)10-23-8-7-19-15(23)16(24(25)26)22-21-13-4-2-12(18)3-5-13/h1-6,9,19H,7-8,10H2/b16-15+,22-21+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\N=Nc3ccc(F)cc3"}, {"compound_id": 3205397, "pref_name": "ETHENETETRAMINE, OCTAMETHYL-", "inchikey": "CBXRMKZFYQISIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N4/c1-11(2)9(12(3)4)10(13(5)6)14(7)8/h1-8H3", "smiles": "CN(C)C(=C(N(C)C)N(C)C)N(C)C"}, {"compound_id": 3196755, "pref_name": "2-ETHYLHEXYL 3-METHOXYPROPYL PHTHALATE", "inchikey": "ISLYGGZIEGTHIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H30O5/c1-4-6-10-16(5-2)15-25-20(22)18-12-8-7-11-17(18)19(21)24-14-9-13-23-3/h7-8,11-12,16H,4-6,9-10,13-15H2,1-3H3", "smiles": "O=C(OCCCOC)C=1C=CC=CC1C(=O)OCC(CC)CCCC"}, {"compound_id": 3447213, "pref_name": "METHYL 1-(2-(6-CHLOROPYRIDIN-2-YL)PROPAN-2-YL)-4-METHYL-2-OXO-3-PHENYL-2,3-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "XZZPKJUCYYGHAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O3/c1-14-13-24(20(2,3)16-11-8-12-17(22)23-16)18(25)21(14,19(26)27-4)15-9-6-5-7-10-15/h5-13H,1-4H3", "smiles": "COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cccc(Cl)n2)C)c3ccccc3"}, {"compound_id": 3443851, "pref_name": "3-(2',4'-DICHLOROPHENYL)-1-[3-(4-METHOXYPHENYL)-3,4-DIHYDRO-2H-BENZO[E][1,3]OXAZINE-6-YL]-PROPENONE", "inchikey": "QUOXVRCZOGQRCN-XCVCLJGOSA-N", "inchi": "InChI=1S/C24H19Cl2NO3/c1-29-21-8-6-20(7-9-21)27-14-18-12-17(4-11-24(18)30-15-27)23(28)10-3-16-2-5-19(25)13-22(16)26/h2-13H,14-15H2,1H3/b10-3+", "smiles": "COc1ccc(cc1)N2COc3ccc(cc3C2)C(=O)\\C=C\\c4ccc(Cl)cc4Cl"}, {"compound_id": 3435345, "pref_name": "N,N'-BIS(2,6-DICHLOROBENZYLIDENE)CYCLOHEXANE-1,2-DIAMINE", "inchikey": "GWVMFOHLFMAOMJ-KOZSXFMUSA-N", "inchi": "InChI=1S/C20H18Cl4N2/c21-15-5-3-6-16(22)13(15)11-25-19-9-1-2-10-20(19)26-12-14-17(23)7-4-8-18(14)24/h3-8,11-12,19-20H,1-2,9-10H2/b25-11+,26-12+", "smiles": "Clc1cccc(Cl)c1\\C=N\\C2CCCCC2\\N=C\\c3c(Cl)cccc3Cl"}, {"compound_id": 3201939, "pref_name": "1-METHYL-1-PHENYLETHYL ACETATE", "inchikey": "XPMMKIYJJWQFOR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-9(12)13-11(2,3)10-7-5-4-6-8-10/h4-8H,1-3H3", "smiles": "O=C(OC(C=1C=CC=CC1)(C)C)C"}, {"compound_id": 3218423, "pref_name": "EPEREZOLID", "inchikey": "SIMWTRCFFSTNMG-AWEZNQCLSA-N", "inchi": "InChI=1S/C18H23FN4O5/c1-12(25)20-9-14-10-23(18(27)28-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(H,20,25)/t14-/m0/s1", "smiles": "CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)CO)c(F)c2"}, {"compound_id": 3212109, "pref_name": "2-(AMINOTHIOXOMETHYL)BENZOHYDRAZIDE", "inchikey": "UQCICBXZCXVXGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9N3OS/c9-7(13)5-3-1-2-4-6(5)8(12)11-10/h1-4H,10H2,(H2,9,13)(H,11,12)", "smiles": "O=C(NN)C=1C=CC=CC1C(=S)N"}, {"compound_id": 3247483, "pref_name": "1,2,3,4,5,6-HEXAHYDRO-6,11-DIMETHYL-2,6-METHANO-3-BENZAZOCIN-8-OL", "inchikey": "DXESFJJJWBHLJX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO/c1-9-13-7-10-3-4-11(16)8-12(10)14(9,2)5-6-15-13/h3-4,8-9,13,15-16H,5-7H2,1-2H3", "smiles": "CC1C2Cc3ccc(O)cc3C1(C)CCN2"}, {"compound_id": 3252160, "pref_name": "4-CHLORO-2-CYCLOHEXYLPHENOL", "inchikey": "XRUHXAQEOJDPEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h6-9,14H,1-5H2", "smiles": "Oc1ccc(Cl)cc1C1CCCCC1"}, {"compound_id": 3212789, "pref_name": "BENZALDEHYDE, 3-AMINO-", "inchikey": "SIXYIEWSUKAOEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c8-7-3-1-2-6(4-7)5-9/h1-5H,8H2", "smiles": "Nc1cc(C=O)ccc1"}, {"compound_id": 3220513, "pref_name": "9-(1,1-DIMETHYLETHYL)-2-METHYL-1,5-DIOXASPIRO[5.5]UNDECANE", "inchikey": "YXVMHTMPUCZZEW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-11-7-10-15-14(16-11)8-5-12(6-9-14)13(2,3)4/h11-12H,5-10H2,1-4H3", "smiles": "O1CCC(OC12CCC(CC2)C(C)(C)C)C"}, {"compound_id": 3196101, "pref_name": "LYTHIDATHION", "inchikey": "FPMIAGPUNXEUCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N2O4PS3/c1-4-13-6-8-9(7(10)17-6)5-16-14(15,11-2)12-3/h4-5H2,1-3H3", "smiles": "CCOC1=NN(CS[P](=S)(OC)OC)C(=O)S1"}, {"compound_id": 3234523, "pref_name": "2-METHYL-4-(PHENYLMETHYLENE)OXAZOL-5(4H)-ONE", "inchikey": "BWQBTJRPSDVWIR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H9NO2/c1-8-12-10(11(13)14-8)7-9-5-3-2-4-6-9/h2-7H,1H3", "smiles": "O=C1OC(=NC1=CC=2C=CC=CC2)C"}, {"compound_id": 3440438, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(3-FLUOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "KZGYDQRFOZOURE-UJFVOOLDSA-N", "inchi": "InChI=1S/C27H23FO5/c1-31-18-25(27(30)32-2)24-12-4-3-8-21(24)17-33-23-11-6-9-20(16-23)26(29)14-13-19-7-5-10-22(28)15-19/h3-16,18H,17H2,1-2H3/b14-13+,25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3cccc(F)c3"}, {"compound_id": 3222054, "pref_name": "ALGESTONE", "inchikey": "CXDWHYOBSJTRJU-SRWWVFQWSA-N", "inchi": "InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1", "smiles": "CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O"}, {"compound_id": 3196340, "pref_name": "DIOCTYLBIS(PALMITOYLOXY)STANNANE", "inchikey": "HUYAMDVOPBKCJF-UHFFFAOYSA-L", "inchi": "InChI=1/2C16H32O2.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;2*1-3-5-7-8-6-4-2;/h2*2-15H2,1H3,(H,17,18);2*1,3-8H2,2H3;/q;;;;+2/p-2/rC48H96O4Sn/c1-5-9-13-17-21-23-25-27-29-31-33-35-39-43-47(49)51-53(45-41-37-19-15-11-7-3,46-42-38-20-16-12-8-4)52-48(50)44-40-36-34-32-30-28-26-24-22-18-14-10-6-2/h5-46H2,1-4H3", "smiles": "O=C(O[Sn](OC(=O)CCCCCCCCCCCCCCC)(CCCCCCCC)CCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3447981, "pref_name": "1-ETHYL-3-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)UREA", "inchikey": "ZENFBXWADPDSHQ-CPNJWEJPSA-N", "inchi": "InChI=1S/C14H14F3N3OS/c1-3-18-12(21)19-13-20(8-9(2)22-13)11-6-4-5-10(7-11)14(15,16)17/h4-8H,3H2,1-2H3,(H,18,21)/b19-13+", "smiles": "CCNC(=O)\\N=C/1\\SC(=CN1c2cccc(c2)C(F)(F)F)C"}, {"compound_id": 3213645, "pref_name": "ISOXAZOLE(3,4-D)PYRIDAZIN-7(6H)-ONE, 3-METHYL-4-PHENYL-", "inchikey": "YUQZAUWIHXYWKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O2/c1-7-9-10(8-5-3-2-4-6-8)13-14-12(16)11(9)15-17-7/h2-6H,1H3,(H,14,16)", "smiles": "Cc1c2c(no1)c(=O)[nH]nc2c1ccccc1"}, {"compound_id": 3232232, "pref_name": "2,6-DIBROMO-4-NITROPHENOL", "inchikey": "WBHYZUAQCSHXCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H", "smiles": "Oc1c(Br)cc(cc1Br)N(=O)=O"}, {"compound_id": 3252639, "pref_name": "1,3,4,6-TETRAKIS(BUTOXYMETHYL)TETRAHYDROIMIDAZO(4,5-D)IMIDAZOLE-2,5(1H,3H)-DIONE", "inchikey": "UUOUGRUMSRMJHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46N4O6/c1-5-9-13-31-17-25-21-22(27(23(25)29)19-33-15-11-7-3)28(20-34-16-12-8-4)24(30)26(21)18-32-14-10-6-2/h21-22H,5-20H2,1-4H3/t21-,22-", "smiles": "CCCCOCN1C2C(N(COCCCC)C1=O)N(COCCCC)C(=O)N2COCCCC"}, {"compound_id": 3214031, "pref_name": "ACETALDEHYDE, (DECYLOXY)-", "inchikey": "SWBGVIRRFYDZBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13/h10H,2-9,11-12H2,1H3", "smiles": "CCCCCCCCCCOCC=O"}, {"compound_id": 3457542, "pref_name": "4-FLUORO-N-(4-METHYLBENZYL)ANILINE", "inchikey": "OCGKEBAELVFTEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14FN/c1-11-2-4-12(5-3-11)10-16-14-8-6-13(15)7-9-14/h2-9,16H,10H2,1H3", "smiles": "Cc1ccc(CNc2ccc(F)cc2)cc1"}, {"compound_id": 3430567, "pref_name": "EPOXICONAZOLE", "inchikey": "ZMYFCFLJBGAQRS-IRXDYDNUSA-N", "inchi": "InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m0/s1", "smiles": "Fc1ccc(cc1)[C@]2(Cn3cncn3)O[C@H]2c4ccccc4Cl"}, {"compound_id": 3259218, "pref_name": "5,10-METHENYLTETRAHYDROFOLATE", "inchikey": "IXOKAOVBTZVTBV-NEJHNUGDSA-O", "inchi": "InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13,15H,5-6,8-9H2,(H5,21,23,25,28,29,30,31,32,33)/p+1/t12-,13+,15?/m1/s1", "smiles": "N[C]1=[N+]=[C]2N=C[C@@H]3CN(CN3C2C(=O)N1)c4ccc(cc4)C(=O)N[C@@H](CCC([O-])=O)C(O)=O"}, {"compound_id": 3438414, "pref_name": "(S)-METHYL-2-((2E,4E)-5-(BENZO[D][1,3]DIOXOL-6-YL)PENTA-2,4-DIENAMIDO)PROPANOATE", "inchikey": "LTVVYAVXYAYKNQ-OOHMDPRISA-N", "inchi": "InChI=1S/C16H17NO5/c1-11(16(19)20-2)17-15(18)6-4-3-5-12-7-8-13-14(9-12)22-10-21-13/h3-9,11H,10H2,1-2H3,(H,17,18)/b5-3+,6-4+/t11-/m0/s1", "smiles": "COC(=O)[C@H](C)NC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1"}, {"compound_id": 3216529, "pref_name": "2-AMINOETHYLMETHYL SULFONE", "inchikey": "SDNXQWUJWNTDCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NO2S/c1-7(5,6)3-2-4/h2-4H2,1H3", "smiles": "CS(=O)(=O)CCN"}, {"compound_id": 3204776, "pref_name": "EXAPROLOL", "inchikey": "ABXHHEZNIJUQFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO2/c1-14(2)19-12-16(20)13-21-18-11-7-6-10-17(18)15-8-4-3-5-9-15/h6-7,10-11,14-16,19-20H,3-5,8-9,12-13H2,1-2H3", "smiles": "[H+].[Cl-].CC(C)NCC(O)COc1ccccc1C2CCCCC2"}, {"compound_id": 3259670, "pref_name": "P-N,N-DIMETHYLAMINOPHENETHANOL", "inchikey": "CDTPAAZQBPSVGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-11(2)10-5-3-9(4-6-10)7-8-12/h3-6,12H,7-8H2,1-2H3", "smiles": "CN(C)c1ccc(CCO)cc1"}, {"compound_id": 3207753, "pref_name": "1,3-BENZODIOXOLE, 5-(CHLOROMETHYL)-", "inchikey": "DWSUJONSJJTODA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5H2", "smiles": "ClCc1cc2c(OCO2)cc1"}, {"compound_id": 3453165, "pref_name": "N-(2-CHLOROBENZYLIDENE)-3-(5-(2-CHLOROPHENYL)-1,2,4-OXADIAZOL-3-YL)-3,4-DIHYDRO-2H-CHROMEN-2-AMINE", "inchikey": "ANSWFVKUWQQTMS-MZJWZYIUSA-N", "inchi": "InChI=1S/C24H17Cl2N3O2/c25-19-10-4-1-8-16(19)14-27-23-18(13-15-7-2-6-12-21(15)30-23)22-28-24(31-29-22)17-9-3-5-11-20(17)26/h1-12,14,18,23H,13H2/b27-14+", "smiles": "Clc1ccccc1\\C=N\\C2Oc3ccccc3CC2c4noc(n4)c5ccccc5Cl"}, {"compound_id": 3232854, "pref_name": "2,3,3,3-TETRAFLUORO-2-[1,1,2,3,3,3-HEXAFLUORO-2-(1,1,2,2-TETRAFLUORO-2-SULFOETHOXY)PROPOXY]PROPANOIC ACID", "inchikey": "VTRBUVRUSRRZHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2F14O7S/c9-2(1(23)24,4(11,12)13)28-6(17,18)3(10,5(14,15)16)29-7(19,20)8(21,22)30(25,26)27/h(H,23,24)(H,25,26,27)", "smiles": "OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)S(O)(=O)=O)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3231122, "pref_name": "TETRASODIUM 2-[4-[2-[4-[(3-AMINO-2-METHOXY-5-METHYLPHENYL)AZO]-2-SULPHONATOPHENYL]VINYL]-3-SULPHONATOPHENYL]-2H-NAPHTHO[1,2-D]TRIAZOLE-6,8-DISULPHONATE", "inchikey": "RFECDARYCDMXAT-RBVQGUHBSA-J", "inchi": "InChI=1/C32H26N6O13S4.4Na/c1-17-11-25(33)32(51-2)27(12-17)35-34-20-7-5-18(28(13-20)53(42,43)44)3-4-19-6-8-21(14-29(19)54(45,46)47)38-36-26-10-9-23-24(31(26)37-38)15-22(52(39,40)41)16-30(23)55(48,49)50;;;;/h3-16H,33H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C2C3=NN(N=C3C=CC2=C(C1)S(=O)(=O)[O-])C4=CC=C(C=CC5=CC=C(N=NC=6C=C(C=C(N)C6OC)C)C=C5S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-]"}, {"compound_id": 3442867, "pref_name": "7-(HEPTYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "VEHQARBFQNKYBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO3/c1-2-3-4-5-6-10-19-13-7-8-15-14(12-13)16(18)17-9-11-20-15/h7-8,12H,2-6,9-11H2,1H3,(H,17,18)", "smiles": "CCCCCCCOc1ccc2OCCNC(=O)c2c1"}, {"compound_id": 3196070, "pref_name": "PIERISTOXIN J", "inchikey": "XRCWCMXMUOHEKM-TYUXWFJVSA-N", "inchi": "InChI=1S/C22H34O9/c1-9(23)30-16-14(25)20-8-18(4,26)10(13(20)24)6-7-21(20,28)19(5,27)12-11-15(31-11)17(2,3)22(12,16)29/h10-16,24-29H,6-8H2,1-5H3/t10-,11+,12+,13-,14-,15+,16-,18-,19+,20-,21-,22+/m1/s1", "smiles": "CC(=O)O[C@@H]1[C@H]([C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@]3([C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)O)(C)O)O"}, {"compound_id": 3193866, "pref_name": "NONANEDIOIC ACID, DIETHYL ESTER", "inchikey": "CQMYCPZZIPXILQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h3-11H2,1-2H3", "smiles": "CCOC(=O)CCCCCCCC(=O)OCC"}, {"compound_id": 3223910, "pref_name": "DIAFENTHIURON", "inchikey": "WOWBFOBYOAGEEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)", "smiles": "CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1N=C(S)NC(C)(C)C"}, {"compound_id": 3211449, "pref_name": "2-HYDROXYCARBAMAZEPINE", "inchikey": "VPZIYMMSJFWLSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)", "smiles": "NC(=O)N1c2ccccc2C=Cc2cc(O)ccc12"}, {"compound_id": 3224601, "pref_name": "TERT-BUTYL SULFIDE", "inchikey": "LNMBCRKRCIMQLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3", "smiles": "CC(C)(C)SC(C)(C)C"}, {"compound_id": 3455623, "pref_name": "N-(2,5-DIFLUORO-4-(TRIFLUOROMETHOXY)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "NXAHHAYBBMTFAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7F7N2O3/c16-6-2-1-3-7(17)12(6)13(25)24-14(26)23-10-4-9(19)11(5-8(10)18)27-15(20,21)22/h1-5H,(H2,23,24,25,26)", "smiles": "Fc1cc(OC(F)(F)F)c(F)cc1NC(=O)NC(=O)c2c(F)cccc2F"}, {"compound_id": 3435833, "pref_name": "3-(3-(4-(DIMETHYLAMINO)PHENYL)ACRYLOYL)-4-HYDROXY-2H-CHROMEN-2-ONE ", "inchikey": "RGEZPZWWPVZCIT-FMIVXFBMSA-N", "inchi": "InChI=1S/C20H17NO4/c1-21(2)14-10-7-13(8-11-14)9-12-16(22)18-19(23)15-5-3-4-6-17(15)25-20(18)24/h3-12,23H,1-2H3/b12-9+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)C2=C(O)c3ccccc3OC2=O)cc1"}, {"compound_id": 3447600, "pref_name": "2-[1-(PHENOXYPHENYL)ETHYL]-8(8AH)-HYDROXY-3-METHYL-4H-PYRROLE[2,1-B]-[1.3]OXAZINE-4-ONE", "inchikey": "JEMRWTBDJCHWAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO4/c1-14(20-15(2)21(25)23-12-11-19(24)22(23)27-20)16-7-6-10-18(13-16)26-17-8-4-3-5-9-17/h3-10,13-14,19,22,24H,11-12H2,1-2H3", "smiles": "CC(C1=C(C)C(=O)N2CCC(O)C2O1)c3cccc(Oc4ccccc4)c3"}, {"compound_id": 3200659, "pref_name": "TETRA-O-ACETYL-\u00df-D-RIBOPYRANOSE", "inchikey": "MJOQJPYNENPSSS-LPWJVIDDSA-N", "inchi": "InChI=1/C13H18O9/c1-6(14)19-10-5-18-13(22-9(4)17)12(21-8(3)16)11(10)20-7(2)15/h10-13H,5H2,1-4H3", "smiles": "O=C(OC1OCC(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3245399, "pref_name": "3-(DIETHYLAMINO)-7-[[P-(DIMETHYLAMINO)PHENYL]AZO]-5-PHENYLPHENAZINIUM CHLORIDE", "inchikey": "XXACTDWGHQXLGW-UHFFFAOYSA-M", "inchi": "InChI=1/C30H31N6.ClH/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4;/h7-21H,5-6H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].N(=NC=1C=CC=2N=C3C=CC(=CC3=[N+](C=4C=CC=CC4)C2C1)N(CC)CC)C5=CC=C(C=C5)N(C)C"}, {"compound_id": 2126395, "pref_name": "DAPOXETINE", "inchikey": "USRHYDPUVLEVMC-FQEVSTJZSA-N", "inchi": "InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1", "smiles": "CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1"}, {"compound_id": 2320392, "pref_name": "TRIGONELLAMIDE", "inchikey": "LDHMAVIPBRSVRG-UHFFFAOYSA-O", "inchi": "InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1", "smiles": "C[n+]1cccc(C(N)=O)c1"}, {"compound_id": 3197673, "pref_name": "FLUAZACORT", "inchikey": "BYZCJOHDXLROEC-RBWIMXSLSA-N", "inchi": "InChI=1/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC5OC(=NC5(C(=O)COC(=O)C)C4(C)CC(O)C32F)C)C"}, {"compound_id": 3236724, "pref_name": "2,2,4-TRIMETHYLPENTANE-1,3-DIYL DIBENZOATE", "inchikey": "FTSXVYQZLNPTCM-UHFFFAOYNA-N", "inchi": "InChI=1S/C22H26O4/c1-16(2)19(26-21(24)18-13-9-6-10-14-18)22(3,4)15-25-20(23)17-11-7-5-8-12-17/h5-14,16,19H,15H2,1-4H3/t19-/m0/s1", "smiles": "CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)c1ccccc1"}, {"compound_id": 3194601, "pref_name": "DODECANOIC ACID, DECYL ESTER", "inchikey": "RAPXDXJBAYUBHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-3-5-7-9-11-13-14-16-18-20-22(23)24-21-19-17-15-12-10-8-6-4-2/h3-21H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCCCCCCCCCC"}, {"compound_id": 3221567, "pref_name": "PYRIDINE-2-CARBOXYLIC ACID 1-OXIDE", "inchikey": "FHYMLBVGNFVFBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9)", "smiles": "C1=CC=[N+](C(=C1)C(=O)O)[O-]"}, {"compound_id": 3229486, "pref_name": "UDP-N-ACETYLGLUCOSAMINE", "inchikey": "LFTYTUAZOPRMMI-CFRASDGPSA-N", "inchi": "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1", "smiles": "CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O"}, {"compound_id": 3239428, "pref_name": "6-CYCLOHEXYL-4-METHYL-2H-PYRAN-2-ONE", "inchikey": "GPKRKAFTZYODFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-9-7-11(14-12(13)8-9)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3", "smiles": "Cc1cc(oc(=O)c1)C1CCCCC1"}, {"compound_id": 3460946, "pref_name": "METHYL 2-(2-((5-BUTYL-6-METHYL-2-(PHENYLAMINO)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "LLMBHBGTKYUUKW-HKOYGPOVSA-N", "inchi": "InChI=1S/C27H31N3O4/c1-5-6-15-22-19(2)28-27(29-21-13-8-7-9-14-21)30-25(22)34-17-20-12-10-11-16-23(20)24(18-32-3)26(31)33-4/h7-14,16,18H,5-6,15,17H2,1-4H3,(H,28,29,30)/b24-18+", "smiles": "CCCCc1c(C)nc(Nc2ccccc2)nc1OCc3ccccc3\\C(=C/OC)\\C(=O)OC"}, {"compound_id": 3255241, "pref_name": "ACETONITRILE, (METHYLENEAMINO)-", "inchikey": "GFZMFCVDDFHSJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2/c1-5-3-2-4/h1,3H2", "smiles": "C=NCC#N"}, {"compound_id": 3253230, "pref_name": "DL-\u0391-BROMOPHENYLACETIC ACID", "inchikey": "WAKFRZBXTKUFIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)", "smiles": "C1=CC=C(C=C1)C(C(=O)O)Br"}, {"compound_id": 3212020, "pref_name": "PERFLUOROHEPTANOL", "inchikey": "XCWMATKNFUWXCN-UHFFFAOYSA-N", "smiles": "C(C(C(C(O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3244824, "pref_name": "DIMEPREGNEN", "inchikey": "ATEJLEVEJWUXMA-XGYZZIOMSA-N", "inchi": "InChI=1S/C23H36O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h12-14,16-18,20-21,25H,6-11H2,1-5H3/t13-,14+,16-,17+,18-,20-,21+,22+,23-/m0/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](C)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O"}, {"compound_id": 3433459, "pref_name": "(5Z)-3-BENZYL-5-(3-HYDROXY-4-METHOXYBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "RQSMQPUZDJMZRL-YBEGLDIGSA-N", "inchi": "InChI=1S/C19H16O4/c1-22-18-8-7-14(11-17(18)20)10-16-12-15(19(21)23-16)9-13-5-3-2-4-6-13/h2-8,10-12,20H,9H2,1H3/b16-10-", "smiles": "COc1ccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)cc1O"}, {"compound_id": 3197985, "pref_name": "5,6-DICHLORO-2-[3-(5,6-DICHLORO-1,3-DIETHYL-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-YLIDENE)PROP-1-ENYL]-1-ETHYL-3-[2-(MESYLAMINO)-2-OXOETHYL]-1H-BENZIMIDAZOLIUM--ATE", "inchikey": "FQDUADFKYFGKJL-UHFFFAOYSA-O", "inchi": "InChI=1S/C26H27Cl4N5O3S/c1-5-32-20-11-16(27)17(28)12-21(20)33(6-2)25(32)9-8-10-26-34(7-3)22-13-18(29)19(30)14-23(22)35(26)15-24(36)31-39(4,37)38/h8-14H,5-7,15H2,1-4H3/p+1", "smiles": "CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC(=O)[N-][S](C)(=O)=O)N(CC)c4cc(Cl)c(Cl)cc14"}, {"compound_id": 2128348, "pref_name": "TALINOLOL", "inchikey": "MXFWWQICDIZSOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)", "smiles": "CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1"}, {"compound_id": 3224599, "pref_name": "2-CHLOROACRYLONITRILE", "inchikey": "OYUNTGBISCIYPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2ClN/c1-3(4)2-5/h1H2", "smiles": "ClC(=C)C#N"}, {"compound_id": 3252200, "pref_name": "HEXAFLUOROISOPROPYL ACRYLATE", "inchikey": "MNSWITGNWZSAMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4F6O2/c1-2-3(13)14-4(5(7,8)9)6(10,11)12/h2,4H,1H2", "smiles": "FC(F)(F)C(OC(=O)C=C)C(F)(F)F"}, {"compound_id": 3196822, "pref_name": "CIAMEXON", "inchikey": "KOYMTVWMCXDJNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O/c1-8-3-4-9(11(13-8)15-2)6-14-7-10(14)5-12/h3-4,10H,6-7H2,1-2H3", "smiles": "COc1nc(C)ccc1CN2CC2C#N"}, {"compound_id": 3204152, "pref_name": "2-(4-AMINO-3-NITROANILINO)ETHANOL", "inchikey": "DAGCJJZWDAVKRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O3/c9-7-2-1-6(10-3-4-12)5-8(7)11(13)14/h1-2,5,10,12H,3-4,9H2", "smiles": "Nc1ccc(NCCO)cc1[N+]([O-])=O"}, {"compound_id": 3254836, "pref_name": "4-CHLORO-2-(2,3-DICHLOROPHENOXY)BENZOTHIAZOLE", "inchikey": "KIXCOZQZWVZDBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl3NOS/c14-7-3-1-5-9(11(7)16)18-13-17-12-8(15)4-2-6-10(12)19-13/h1-6H", "smiles": "Clc1cccc2c1nc(Oc1c(Cl)c(Cl)ccc1)s2"}, {"compound_id": 3450741, "pref_name": "4,10-DIBROMO-2,8-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "URVUDQZBRJLJHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Br2N2/c1-10-3-12-7-20-9-21(16(12)14(18)5-10)8-13-4-11(2)6-15(19)17(13)20/h3-6H,7-9H2,1-2H3", "smiles": "Cc1cc(Br)c2N3CN(Cc2c1)c4c(Br)cc(C)cc4C3"}, {"compound_id": 3445902, "pref_name": "2-(NAPHTHALENE-2-YL)-1H-ANTHRA[1,2-D]IMIDAZOLE-6,11-DIONE", "inchikey": "ACBYLGOVFGTMMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H14N2O2/c28-23-17-7-3-4-8-18(17)24(29)21-19(23)11-12-20-22(21)27-25(26-20)16-10-9-14-5-1-2-6-15(14)13-16/h1-13H,(H,26,27)", "smiles": "O=C1c2ccccc2C(=O)c3c1ccc4nc([nH]c34)c5ccc6ccccc6c5"}, {"compound_id": 3427327, "pref_name": "2-(3-NITRO-PHENYL)-CHROMEN-4-ONE ", "inchikey": "NFMFVPFUTZLMGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9NO4/c17-13-9-15(20-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)16(18)19/h1-9H", "smiles": "[O-][N+](=O)c1cccc(c1)C2=CC(=O)c3ccccc3O2"}, {"compound_id": 3204612, "pref_name": "1,4-DIBENZYPIPERAZINE\u00c2\u00a0(DBZP)", "inchikey": "YPUGLZQRXQQCSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-10H,11-16H2", "smiles": "C(N1CCN(Cc2ccccc2)CC1)c1ccccc1"}, {"compound_id": 3440042, "pref_name": "4,5-DIHYDRO-7-HEPTYLOXY-TETRAZOLO[1,5-A]QUINOLINE", "inchikey": "XHFFRQQCOCGUDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4O/c1-2-3-4-5-6-11-21-14-8-9-15-13(12-14)7-10-16-17-18-19-20(15)16/h8-9,12H,2-7,10-11H2,1H3", "smiles": "CCCCCCCOc1ccc2c(CCc3nnnn23)c1"}, {"compound_id": 3258966, "pref_name": "1-PENTYNE", "inchikey": "IBXNCJKFFQIKKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3", "smiles": "CCCC#C"}, {"compound_id": 3241925, "pref_name": "ISOBUTYL 2-NAPHTHYL ETHER", "inchikey": "XOHIHZHSDMWWMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O/c1-11(2)10-15-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3", "smiles": "CC(C)COc1ccc2ccccc2c1"}, {"compound_id": 3228202, "pref_name": "BROMOSALICYLCHLORANILIDE", "inchikey": "QBSGXIBYUQJHMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9BrClNO2/c14-8-1-6-12(17)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7,17H,(H,16,18)", "smiles": "Oc1c(cc(Br)cc1)C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3212058, "pref_name": "MENAZON", "inchikey": "SUYHYHLFUHHVJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12N5O2PS2/c1-12-14(15,13-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11)", "smiles": "S=P(OC)(OC)SCC=1N=C(N=C(N1)N)N"}, {"compound_id": 3440020, "pref_name": "DIETHYL 5-(4-(DIMETHYLAMINO)STYRYL)-3-METHYL-1H-PYRROLE-2,4-DICARBOXYLATE", "inchikey": "SUDQIZJHJILNGR-JLHYYAGUSA-N", "inchi": "InChI=1S/C21H26N2O4/c1-6-26-20(24)18-14(3)19(21(25)27-7-2)22-17(18)13-10-15-8-11-16(12-9-15)23(4)5/h8-13,22H,6-7H2,1-5H3/b13-10+", "smiles": "CCOC(=O)c1[nH]c(\\C=C\\c2ccc(cc2)N(C)C)c(C(=O)OCC)c1C"}, {"compound_id": 3232684, "pref_name": "7-ETHOXYCOUMARIN", "inchikey": "LIFAQMGORKPVDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3", "smiles": "CCOc1ccc2ccc(=O)oc2c1"}, {"compound_id": 3255816, "pref_name": "2-HYDROXYETHYL GALLATE", "inchikey": "NNCBVVNCQYNPPB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O6/c10-1-2-15-9(14)5-3-6(11)8(13)7(12)4-5/h3-4,10-13H,1-2H2", "smiles": "O=C(OCCO)C1=CC(O)=C(O)C(O)=C1"}, {"compound_id": 3215411, "pref_name": "2,6,10-TRIMETHYLUNDECA-1,9-DIEN-4-YL ACETATE", "inchikey": "CORWEQVTDUHIDS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O2/c1-12(2)8-7-9-14(5)11-16(10-13(3)4)18-15(6)17/h8,14,16H,3,7,9-11H2,1-2,4-6H3", "smiles": "O=C(OC(CC(=C)C)CC(C)CCC=C(C)C)C"}, {"compound_id": 3445050, "pref_name": "5-(((4-BROMOPHENETHYL)(3,4-DICHLOROBENZYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "DMLKYRIORKBQII-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22BrCl2NO2/c1-29-23-9-5-18(13-22(23)28)15-27(11-10-16-2-6-19(24)7-3-16)14-17-4-8-20(25)21(26)12-17/h2-9,12-13,28H,10-11,14-15H2,1H3", "smiles": "COc1ccc(CN(CCc2ccc(Br)cc2)Cc3ccc(Cl)c(Cl)c3)cc1O"}, {"compound_id": 3436312, "pref_name": "4-(4-{[2-(4-(4-CHLOROPHENYL)-1,3-THIAZOL-2-YL)-HYDRAZONO]METHYL-3-(4-FLUOROPHENYL)}-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "REBQIRONXVDZSJ-VFLNYLIXSA-N", "inchi": "InChI=1S/C25H18ClFN6O2S2/c26-19-5-1-16(2-6-19)23-15-36-25(30-23)31-29-13-18-14-33(21-9-11-22(12-10-21)37(28,34)35)32-24(18)17-3-7-20(27)8-4-17/h1-15H,(H,30,31)(H2,28,34,35)/b29-13+", "smiles": "NS(=O)(=O)c1ccc(cc1)n2cc(\\C=N\\Nc3nc(cs3)c4ccc(Cl)cc4)c(n2)c5ccc(F)cc5"}, {"compound_id": 2123280, "pref_name": "CALCIUM CHLORIDE", "inchikey": "UXVMQQNJUSDDNG-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2", "smiles": "[Ca+2].[Cl-].[Cl-]"}, {"compound_id": 2324938, "pref_name": "SOTORASIB", "inchikey": "NXQKSXLFSAEQCZ-SFHVURJKSA-N", "inchi": "InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1", "smiles": "C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1"}, {"compound_id": 3200714, "pref_name": "2-[3-(DIMETHYLAMINO)-2-METHYLPROPYL]-1,2-BENZISOTHIAZOL-3(2H)-ONE", "inchikey": "KKVWYFKWZWCPOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2OS/c1-10(8-14(2)3)9-15-13(16)11-6-4-5-7-12(11)17-15/h4-7,10H,8-9H2,1-3H3", "smiles": "O=C1C=2C=CC=CC2SN1CC(C)CN(C)C"}, {"compound_id": 3244982, "pref_name": "PYRIPROXYFEN", "inchikey": "NHDHVHZZCFYRSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3", "smiles": "CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1"}, {"compound_id": 3217042, "pref_name": "ETHYL HEXADECANOATE", "inchikey": "XIRNKXNNONJFQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC"}, {"compound_id": 3194868, "pref_name": "DIETHYL ETHYLMETHYLMALONATE", "inchikey": "ODRGILDUWDVBJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-5-10(4,8(11)13-6-2)9(12)14-7-3/h5-7H2,1-4H3", "smiles": "CCOC(=O)C(C)(CC)C(=O)OCC"}, {"compound_id": 2320841, "pref_name": "PHOSPHATIDYL SERINE", "inchikey": "TZCPCKNHXULUIY-RGULYWFUSA-N", "inchi": "InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3231186, "pref_name": "2-CHLORO-1-(CHLOROMETHOXY)-1,1,2-TRIFLUOROETHANE", "inchikey": "FAERCLVMZOAFPK-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3Cl2F3O/c4-1-9-3(7,8)2(5)6/h2H,1H2", "smiles": "FC(Cl)C(F)(F)OCCl"}, {"compound_id": 3202580, "pref_name": "AUREOTHRICIN", "inchikey": "UGZYFXMSMFMTSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O2S2/c1-3-6(12)10-7-8-5(4-14-15-8)11(2)9(7)13/h4H,3H2,1-2H3,(H,10,12)", "smiles": "CCC(=O)Nc1c-2sscc2n(c1=O)C"}, {"compound_id": 3248887, "pref_name": "DIETHYL MALATE", "inchikey": "VKNUORWMCINMRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3", "smiles": "CCOC(=O)CC(O)C(=O)OCC"}, {"compound_id": 3200550, "pref_name": "PHENOL, 4-HEXADECYL-", "inchikey": "MHCHQNXRVNQPHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(23)20-18-21/h17-20,23H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCCCc1ccc(O)cc1"}, {"compound_id": 3195181, "pref_name": "A-BUTYL-2-HYDROXYCYCLOHEXANEMETHANOL", "inchikey": "SHHNDYQHPWSWAE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-2-3-7-10(12)9-6-4-5-8-11(9)13/h9-13H,2-8H2,1H3", "smiles": "OC(CCCC)C1CCCCC1O"}, {"compound_id": 2318630, "pref_name": "MOXISYLYTE", "inchikey": "VRYMTAVOXVTQEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3", "smiles": "CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C"}, {"compound_id": 3455625, "pref_name": "2-(2-CHLORO-3-FLUORO-4-(TRIFLUOROMETHOXY)PHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "QSUFBSUGZRLICO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H5ClF6N2O2S/c16-11-8(4-5-9(12(11)19)26-15(20,21)22)24-14(25)23-13(27-24)10-6(17)2-1-3-7(10)18/h1-5H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3ccc(OC(F)(F)F)c(F)c3Cl"}, {"compound_id": 3452290, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-6-IODO-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "XMQMZYQNOSKHEN-FIIPNDBVSA-N", "inchi": "InChI=1S/C23H35IN2O2/c1-5-26(6-2)21(28)17-8-7-15-14-13-25-20-19(24)18(27)10-12-23(20,4)16(14)9-11-22(15,17)3/h14-17,25H,5-13H2,1-4H3/t14-,15-,16-,17+,22-,23+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(I)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3228180, "pref_name": "HYDROMORPHINOL [INN:BAN:DCF]", "inchikey": "AABLHGPVOULICI-BRJGLHKUSA-N", "inchi": "InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1", "smiles": "CN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O"}, {"compound_id": 3259590, "pref_name": "P-ISOPROPYL-ALPHA-METHYLSTYRENE", "inchikey": "XMCNZCCURGYSDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-8,10H,1H2,2-4H3", "smiles": "CC(C)c1ccc(cc1)C(=C)C"}, {"compound_id": 3235492, "pref_name": "AZETIDINE", "inchikey": "HONIICLYMWZJFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7N/c1-2-4-3-1/h4H,1-3H2", "smiles": "N1CCC1"}, {"compound_id": 3241750, "pref_name": "3-ETHYL-2,4-DIMETHYLTHIAZOLIUM TOLUENE-P-SULPHONATE", "inchikey": "RFPVJYBAAODNDM-UHFFFAOYSA-M", "inchi": "InChI=1/C7H12NS.C7H8O3S/c1-4-8-6(2)5-9-7(8)3;1-6-2-4-7(5-3-6)11(8,9)10/h5H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "CC[n+]1c(C)csc1C.Cc2ccc(cc2)S(=O)(=O)[O-]"}, {"compound_id": 3222665, "pref_name": "TITANIUM(4+) 2-(DIMETHYLAMINO)ETHANOLATE", "inchikey": "UKCVPXAADQFTRL-UHFFFAOYSA-N", "inchi": "InChI=1/4C4H10NO.Ti/c4*1-5(2)3-4-6;/h4*3-4H2,1-2H3;/q4*-1;+4", "smiles": "[Ti+4].[O-]CCN(C)C.[O-]CCN(C)C.[O-]CCN(C)C.[O-]CCN(C)C"}, {"compound_id": 3427181, "pref_name": "5-(4-(3-(2-PROPYL-4-(P-TOLYLOXY)PHENOXY)PROPOXY)PHENYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "QFWDTTPJNPLQRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29NO5S/c1-3-5-21-18-24(34-23-10-6-19(2)7-11-23)14-15-25(21)33-17-4-16-32-22-12-8-20(9-13-22)26-27(30)29-28(31)35-26/h6-15,18,26H,3-5,16-17H2,1-2H3,(H,29,30,31)", "smiles": "CCCc1cc(Oc2ccc(C)cc2)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 3225745, "pref_name": "5'-(FURAN-3-YL)-8-HYDROXY-7-METHYL-3,5,5A,7,8,8A-HEXAHYDROSPIRO[NAPHTHO[1,8-BC]FURAN-6,3'-OXOLANE]-2,2'(4H)-DIONE (TEUCRIN A)", "inchikey": "AONLJCCUYGGOSW-PJERILTQSA-N", "inchi": "InChI=1S/C19H20O6/c1-9-15(20)16-14-11(17(21)25-16)3-2-4-12(14)19(9)7-13(24-18(19)22)10-5-6-23-8-10/h5-6,8-9,12-13,15-16,20H,2-4,7H2,1H3/t9-,12+,13+,15+,16-,19-/m1/s1", "smiles": "C[C@@H]1[C@@H]([C@H]2C3=C(CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)C(=O)O2)O"}, {"compound_id": 3202203, "pref_name": "2,3,3',5'-TETRACHLOROBIPHENYL", "inchikey": "IOPBNBSKOPJKEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-8-4-7(5-9(14)6-8)10-2-1-3-11(15)12(10)16/h1-6H", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC=CC(Cl)=C1Cl"}, {"compound_id": 3218913, "pref_name": "BENZENE, 1-BROMO-2-IODO-", "inchikey": "OIRHKGBNGGSCGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrI/c7-5-3-1-2-4-6(5)8/h1-4H", "smiles": "Brc1c(I)cccc1"}, {"compound_id": 2318911, "pref_name": "UC 781", "inchikey": "YZHIXLCGPOTQNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)", "smiles": "CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl"}, {"compound_id": 3230948, "pref_name": "1H-IMIDAZOLE, 4-NITRO-", "inchikey": "VYDWQPKRHOGLPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)", "smiles": "[O-][N+](=O)c1cnc[nH]1"}, {"compound_id": 2126098, "pref_name": "BUSPIRONE", "inchikey": "QWCRAEMEVRGPNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2", "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1"}, {"compound_id": 3438633, "pref_name": "3-(4-METHOXYBENZYLIDENEAMINO)PHENYLIMINO)-1-BENZYLINDOLIN-2-ONE", "inchikey": "RQVPUSQEBQFPPI-FQYHQVNPSA-N", "inchi": "InChI=1S/C29H23N3O2/c1-34-25-17-11-21(12-18-25)19-30-23-13-15-24(16-14-23)31-28-26-9-5-6-10-27(26)32(29(28)33)20-22-7-3-2-4-8-22/h2-19H,20H2,1H3/b30-19+,31-28-", "smiles": "COc1ccc(\\C=N\\c2ccc(cc2)\\N=C\\3/C(=O)N(Cc4ccccc4)c5ccccc35)cc1"}, {"compound_id": 3258244, "pref_name": "(1S,4AS,10AR)-1,2,3,4,4A,9,10,10A-OCTAHYDRO-6-HYDROXY-1,4A-DIMETHYLPHENANTHRENE-1-CARBOXYLIC ACID", "inchikey": "VJILEYKNALCDDV-OIISXLGYSA-N", "inchi": "InChI=1/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)", "smiles": "O=C(O)C1(C)CCCC2(C3=CC(O)=CC=C3CCC12)C"}, {"compound_id": 3454813, "pref_name": "5,5-DIMETHYL-1,3-DINITRO-N-(PENTAN-3-YL)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-AMINE", "inchikey": "VRBHIILAAAKKQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O4/c1-5-11(6-2)18-15-14(19(21)22)10-13-12(16(15)20(23)24)8-7-9-17(13,3)4/h10-11,18H,5-9H2,1-4H3", "smiles": "CCC(CC)Nc1c(cc2c(CCCC2(C)C)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3429165, "pref_name": "N-(3-((R)-2-((R)-1-(7-(BENZYLOXY)-1H-INDOL-3-YL)PROPAN-2-YLAMINO)-1-HYDROXYETHYL)PHENYL)THIOPHENE-2-SULFONAMIDE ", "inchikey": "DWPUALIYKUCWGW-ZBLYBZFDSA-N", "inchi": "InChI=1S/C30H31N3O4S2/c1-21(16-24-18-32-30-26(24)12-6-13-28(30)37-20-22-8-3-2-4-9-22)31-19-27(34)23-10-5-11-25(17-23)33-39(35,36)29-14-7-15-38-29/h2-15,17-18,21,27,31-34H,16,19-20H2,1H3/t21-,27+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)NC[C@H](O)c4cccc(NS(=O)(=O)c5cccs5)c4"}, {"compound_id": 3251371, "pref_name": "SODIUM LAURATE", "inchikey": "BTURAGWYSMTVOW-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H24O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2-11H2,1H3,(H,13,14);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCC([O-])=O"}, {"compound_id": 3247664, "pref_name": "2,4(1H,3H)-PYRIMIDINEDITHIONE, 5-METHYL-", "inchikey": "KQRLVMSUOWYRHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2S2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)", "smiles": "Cc1c[nH]c(=S)[nH]c1=S"}, {"compound_id": 3232987, "pref_name": "1,3-PROPANEDITHIOL", "inchikey": "ZJLMKPKYJBQJNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2", "smiles": "SCCCS"}, {"compound_id": 3245137, "pref_name": "POTASSIUM [[N,N'-ETHYLENEBIS[N-(CARBOXYMETHYL)GLYCINATO]](4-)-N,N',O,O',ON,ON']INDATE(1-)", "inchikey": "APHGZMQEAHAYFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O8/c1-19-9(17)11(5-7(13)14)3-4-12(6-8(15)16)10(18)20-2/h3-6H2,1-2H3,(H,13,14)(H,15,16)", "smiles": "[K+].COC(=O)N(CCN(CC([O-])=O)C(=O)OC)CC(O)=O;[K+].[K+].COC(=O)N(CCN(CC([O-])=O)C(=O)OC)CC([O-])=O"}, {"compound_id": 3220886, "pref_name": "ETHANOL, 2-(1-METHYLETHOXY)-, 1-ACETATE", "inchikey": "HCDJVEYJSSTYSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-6(2)9-4-5-10-7(3)8/h6H,4-5H2,1-3H3", "smiles": "CC(C)OCCOC(C)=O"}, {"compound_id": 3242143, "pref_name": "(1,1,3,3-TETRAMETHYLBUTYL)PHENOL", "smiles": "CC(C)(C)CC(C)(C)C1=CC=CC=C1.O* |c:10,12,t:8,lp:14:2,m:15:13.12.11|"}, {"compound_id": 3227832, "pref_name": "BENZOIC ACID, 2-(PHENYLTHIO)-", "inchikey": "PMLBXJKQYSENQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)", "smiles": "OC(=O)c1ccccc1Sc1ccccc1"}, {"compound_id": 3455371, "pref_name": "N-(2-BROMO-4-(1,1,2,2-TETRAFLUOROETHYLTHIO)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "UOYKBKXVGIDOBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9BrF6N2O2S/c17-8-6-7(28-16(22,23)14(20)21)4-5-11(8)24-15(27)25-13(26)12-9(18)2-1-3-10(12)19/h1-6,14H,(H2,24,25,26,27)", "smiles": "FC(F)C(F)(F)Sc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Br)c1"}, {"compound_id": 3236495, "pref_name": "(2E)-2-[1-(THIOPHEN-2-YL)ETHYLIDENE]HYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "PJVHAJJEMJNPHN-WEVVVXLNSA-N", "inchi": "InChI=1S/C7H9N3S2/c1-5(9-10-7(8)11)6-3-2-4-12-6/h2-4H,1H3,(H3,8,10,11)/b9-5+", "smiles": "CC(=NNC(=S)N)C1=CC=CS1"}, {"compound_id": 3256036, "pref_name": "1,1'-METHYLENEBIS(4-FLUOROBENZENE)", "inchikey": "DXQVFHQUHOFROC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2", "smiles": "Fc1ccc(Cc2ccc(F)cc2)cc1"}, {"compound_id": 3226573, "pref_name": "(8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL) 6-HYDROXY-1H-INDOLE-3-CARBOXYLATE", "inchikey": "DXYYGLSZCCPMDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O3/c1-19-10-2-3-11(19)7-13(6-10)22-17(21)15-9-18-16-8-12(20)4-5-14(15)16/h4-5,8-11,13,18,20H,2-3,6-7H2,1H3", "smiles": "CN1C2CCC1CC(C2)OC(=O)c1c[nH]c2cc(ccc12)O"}, {"compound_id": 3433943, "pref_name": "1-(4-METHYLPHENYL-3-METHYL-5-(4-FLUOROPHENYLTHIO)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDIN-5-YLMETHYL)ETHER", "inchikey": "AYYAZFMPHHXSGA-CCVNUDIWSA-N", "inchi": "InChI=1S/C24H20ClFN4OS/c1-16-3-8-20(9-4-16)30-24(32-21-10-6-19(26)7-11-21)22(17(2)29-30)14-28-31-15-18-5-12-23(25)27-13-18/h3-14H,15H2,1-2H3/b28-14+", "smiles": "Cc1ccc(cc1)n2nc(C)c(\\C=N\\OCc3ccc(Cl)nc3)c2Sc4ccc(F)cc4"}, {"compound_id": 3432382, "pref_name": "N4,N5-DIBUTYL-3-((4-CHLOROPHENYLTHIO)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "WTPPOMWXDGZSPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26ClN3O3S/c1-3-5-11-22-19(25)17-16(13-28-15-9-7-14(21)8-10-15)24-27-18(17)20(26)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3,(H,22,25)(H,23,26)", "smiles": "CCCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCCCC"}, {"compound_id": 3449719, "pref_name": "(E)-METHYL 2-(2-((1-(4-CHLORO-2-FLUORO-5-(PHENYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "ZWXQZTUYTHULBO-BGABXYSRSA-N", "inchi": "InChI=1S/C26H23ClFN5O6S/c1-16-29-33(23-14-22(20(27)13-21(23)28)31-40(36,37)18-10-5-4-6-11-18)26(35)32(16)15-17-9-7-8-12-19(17)24(30-39-3)25(34)38-2/h4-14,31H,15H2,1-3H3/b30-24+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)c4ccccc4)c(Cl)cc3F)C"}, {"compound_id": 3457855, "pref_name": "(S,E)-N-(3-(2-AMINO-3-(1H-INDOL-3-YL)PROPANAMIDO)-4-HYDROXYPHENYL)-3-(FURAN-2-YL)ACRYLAMIDE HYDROCHLORIDE", "inchikey": "LJFUORCUKCDUTO-GBVOTQBBSA-N", "inchi": "InChI=1S/C24H22N4O4.ClH/c25-19(12-15-14-26-20-6-2-1-5-18(15)20)24(31)28-21-13-16(7-9-22(21)29)27-23(30)10-8-17-4-3-11-32-17;/h1-11,13-14,19,26,29H,12,25H2,(H,27,30)(H,28,31);1H/b10-8+;/t19-;/m0./s1", "smiles": "Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc3cc(NC(=O)\\C=C\\c4occc4)ccc3O"}, {"compound_id": 3230169, "pref_name": "4-METHYLBENZYL 2-METHYLBUTYRATE", "inchikey": "OUFFFGFYTMZJHK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-4-11(3)13(14)15-9-12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3", "smiles": "O=C(OCC1=CC=C(C=C1)C)C(C)CC"}, {"compound_id": 3257878, "pref_name": "4-NITRO-1H-BENZOTRIAZOLE", "inchikey": "UTMDJGPRCLQPBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N4O2/c11-10(12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)", "smiles": "[O-][N+](=O)c1cccc2n[nH]nc12"}, {"compound_id": 3220370, "pref_name": "N-NITROSODIPHENYLAMINE", "inchikey": "UBUCNCOMADRQHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "O=NN(c1ccccc1)c2ccccc2"}, {"compound_id": 3229837, "pref_name": "TYLOPHORIN", "inchikey": "SSEUDFYBEOIWGF-AWEZNQCLSA-N", "smiles": "COC1=C(C=C2C(=C1)C3=C(CN4CCC[C@H]4C3)C5=CC(=C(C=C52)OC)OC)OC"}, {"compound_id": 3223806, "pref_name": "2-METHYL-1,3-DIOXANE-5,5-DIMETHANOL", "inchikey": "QYSOFXYWZFPSCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O4/c1-6-10-4-7(2-8,3-9)5-11-6/h6,8-9H,2-5H2,1H3", "smiles": "CC1OCC(CO)(CO)CO1"}, {"compound_id": 3195605, "pref_name": "1-(P-NITROPHENYLAZO)-2-NAPHTHOL", "inchikey": "WOTPFVNWMLFMFW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11N3O3/c20-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)19(21)22/h1-10,20H", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=C1"}, {"compound_id": 2125530, "pref_name": "TRILOSTANE", "inchikey": "KVJXBPDAXMEYOA-CXANFOAXSA-N", "inchi": "InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3439244, "pref_name": "1-(4-AMINOSULFONYLPHENYL)-3-(2-HYDROXY-4-METHOXYPHENYL)-5-(2,3-DIMETHOXYPHENYL)PYRAZOLINE", "inchikey": "VXUAZRUUSJWBAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N3O6S/c1-31-16-9-12-18(22(28)13-16)20-14-21(19-5-4-6-23(32-2)24(19)33-3)27(26-20)15-7-10-17(11-8-15)34(25,29)30/h4-13,21,28H,14H2,1-3H3,(H2,25,29,30)", "smiles": "COc1ccc(C2=NN(C(C2)c3cccc(OC)c3OC)c4ccc(cc4)S(=O)(=O)N)c(O)c1"}, {"compound_id": 3228831, "pref_name": "TETRAETHYL METHYLENEBISPHOSPHONATE", "inchikey": "STJWVOQLJPNAQL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H22O6P2/c1-5-12-16(10,13-6-2)9-17(11,14-7-3)15-8-4/h5-9H2,1-4H3", "smiles": "O=P(OCC)(OCC)CP(=O)(OCC)OCC"}, {"compound_id": 3220235, "pref_name": "L-GLUTAMIC ACID <U+03B3>-HYDRAZIDE", "inchikey": "MOFBPUBBBREDCE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11N3O3/c6-3(5(10)11)1-2-4(9)8-7/h3H,1-2,6-7H2,(H,8,9)(H,10,11)", "smiles": "O=C(O)C(N)CCC(=O)NN"}, {"compound_id": 3427029, "pref_name": "TRYPROSTATIN A", "inchikey": "XNRPVPHNDQHWLJ-PMACEKPBSA-N", "inchi": "InChI=1S/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/t19-,20-/m0/s1", "smiles": "COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1"}, {"compound_id": 3253265, "pref_name": "PPG-10 OLEYL ETHER", "inchikey": "RHEFZZHALQVVFD-KTKRTIGZSA-N", "inchi": "InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,22H,2-8,11-21H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCCOCCCO"}, {"compound_id": 3432131, "pref_name": "N'-CYCLOHEPTYLIDENEISONICOTINOHYDRAZIDE", "inchikey": "GPPOWELDCJJAIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O/c17-13(11-7-9-14-10-8-11)16-15-12-5-3-1-2-4-6-12/h7-10H,1-6H2,(H,16,17)", "smiles": "O=C(NN=C1CCCCCC1)c2ccncc2"}, {"compound_id": 3245001, "pref_name": "STA-15DC", "inchikey": "WXQPJKPAJUVDCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H42O7S/c28-26(29)14-10-6-2-1-4-8-12-21-16-17-22(13-9-5-3-7-11-15-27(30)31)25-20-23(35(32,33)34)18-19-24(21)25/h18-22H,1-17H2,(H,28,29)(H,30,31)(H,32,33,34)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCCCC(=O)O)CCCCCCCC(=O)O"}, {"compound_id": 3259613, "pref_name": "DIBROMOVIOLANTHRENE-5,10-DIONE", "inchikey": "KOGULEUGIPPPHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H14Br2O2/c35-31-29-16-6-2-4-8-21(16)34(38)24-14-11-19-18-10-13-23-26-17(15-5-1-3-7-20(15)33(23)37)9-12-22(25(18)26)30(32(31)36)27(19)28(24)29/h1-14H", "smiles": "Brc1c(Br)c2c3ccc4c5ccccc5C(=O)c6ccc(c7ccc8C(=O)c9ccccc9c1c8c27)c3c46"}, {"compound_id": 3228510, "pref_name": "2-1H-INDOL-3-YLISOTHIOUREA, MONOHYDROIODIDE", "inchikey": "LQKOQCZXEQTTIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3S/c10-9(11)13-8-5-12-7-4-2-1-3-6(7)8/h1-5,12H,(H3,10,11)", "smiles": "I.NC(=N)Sc1c[nH]c2ccccc12"}, {"compound_id": 3439185, "pref_name": "N-(4-((3-BUTYL-5-(2-CHLOROBENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "BPPARIZKVOGIKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27ClN8OS/c1-2-3-12-25-31-34-28(39-18-20-8-4-7-11-24(20)29)37(25)17-19-13-15-21(16-14-19)30-27(38)23-10-6-5-9-22(23)26-32-35-36-33-26/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,38)(H,32,33,35,36)", "smiles": "CCCCc1nnc(SCc2ccccc2Cl)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 2128480, "pref_name": "TIRILAZAD", "inchikey": "RBKASMJPSJDQKY-RBFSKHHSSA-N", "inchi": "InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1"}, {"compound_id": 3250042, "pref_name": "N-ETHYL-N-[P-[(P-NITROPHENYL)AZO]PHENYL]BENZYLAMINE", "inchikey": "UTUZCERLQWINGV-UHFFFAOYSA-N", "inchi": "InChI=1/C21H20N4O2/c1-2-24(16-17-6-4-3-5-7-17)20-12-8-18(9-13-20)22-23-19-10-14-21(15-11-19)25(26)27/h3-15H,2,16H2,1H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC=3C=CC=CC3)CC)C=C1"}, {"compound_id": 3428530, "pref_name": "5-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1-ETHYL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "YYSAJXTWKLVDNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N6O2/c1-3-27-18(19(21(28)29)13(2)24-27)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)20-22-25-26-23-20/h4-11H,3,12H2,1-2H3,(H,28,29)(H,22,23,25,26)", "smiles": "CCn1nc(C)c(C(=O)O)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3454657, "pref_name": "RAC-4,4,4-TRIFLUORO-3-(7-METHYL-1H-INDOL-3-YL)BUTANOIC ACID", "inchikey": "DDTSWUGTULJWRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F3NO2/c1-7-3-2-4-8-9(6-17-12(7)8)10(5-11(18)19)13(14,15)16/h2-4,6,10,17H,5H2,1H3,(H,18,19)", "smiles": "Cc1cccc2c(c[nH]c12)C(CC(=O)O)C(F)(F)F"}, {"compound_id": 3434637, "pref_name": "2-EPI-HERBARUMIN II", "inchikey": "KQJGPGHQDDZVHJ-JMRRKZTASA-N", "inchi": "InChI=1S/C12H20O5/c1-2-5-10-11(15)8(13)6-3-4-7-9(14)12(16)17-10/h3,6,8-11,13-15H,2,4-5,7H2,1H3/b6-3+/t8-,9-,10+,11-/m0/s1", "smiles": "CCC[C@H]1OC(=O)[C@@H](O)CC\\C=C\\[C@H](O)[C@@H]1O"}, {"compound_id": 3433331, "pref_name": "6-(4-FLUOROPHENYL)-3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "RVAWOLVDGDCCHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9FN6S2/c1-6-9(21-18-14-6)10-15-16-12-19(10)17-11(20-12)7-2-4-8(13)5-3-7/h2-5,12,16H,1H3", "smiles": "Cc1nnsc1C2=NNC3SC(=NN23)c4ccc(F)cc4"}, {"compound_id": 3210555, "pref_name": "(NONYLPHENYL) HYDROGEN SUCCINATE", "inchikey": "UESQDUJDKXPQAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H28O4/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)23-19(22)15-14-18(20)21/h9-10,12-13H,2-8,11,14-15H2,1H3,(H,20,21)", "smiles": "O=C(O)CCC(=O)OC=1C=CC=CC1CCCCCCCCC"}, {"compound_id": 3218339, "pref_name": "ACETAMIDE, N-[5-[[2-(ACETYLOXY)ETHYL](PHENYLMETHYL)AMINO]-2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]-", "inchikey": "DFAKODSMQXHLIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25ClN6O8/c1-16(34)28-21-13-23(31(9-10-41-17(2)35)15-18-7-5-4-6-8-18)25(40-3)14-22(21)29-30-26-20(27)11-19(32(36)37)12-24(26)33(38)39/h4-8,11-14H,9-10,15H2,1-3H3,(H,28,34)/b30-29+", "smiles": "COc1cc(N=Nc2c(Cl)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CCOC(=O)C)Cc1ccccc1"}, {"compound_id": 3448066, "pref_name": "2-(4,5-DICHLORO-2-FLUOROPHENYL)-TETRAHYDRO-2H-PYRIDO[1,2-A]PYRAZINE-1,3(4H,6H)-DIONE", "inchikey": "RPPXRIMNLYLPKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl2FN2O2/c15-8-5-10(17)12(6-9(8)16)19-13(20)7-18-4-2-1-3-11(18)14(19)21/h5-6,11H,1-4,7H2", "smiles": "Fc1cc(Cl)c(Cl)cc1N2C(=O)CN3CCCCC3C2=O"}, {"compound_id": 3219853, "pref_name": "2-METHOXY-1,1-DIMETHYL-2-OXOETHYL ACRYLATE", "inchikey": "QEEOCOTWUSMGLV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O4/c1-5-6(9)12-8(2,3)7(10)11-4/h5H,1H2,2-4H3", "smiles": "O=C(OC(C(=O)OC)(C)C)C=C"}, {"compound_id": 3207197, "pref_name": "METHACRYLOXYACETIC ACID", "inchikey": "KWBYXBYRUHMDAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-5(2)3-9-4-6(7)8/h1,3-4H2,2H3,(H,7,8)", "smiles": "CC(=C)COCC(O)=O"}, {"compound_id": 3255922, "pref_name": "BIS(HYDROXYMETHYL)UREA", "inchikey": "QAGFPFWZCJWYRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O3/c4-3(8)5(1-6)2-7/h6-7H,1-2H2,(H2,4,8)", "smiles": "NC(=O)N(CO)CO"}, {"compound_id": 3230268, "pref_name": "4-METHYLCYCLOHEX-3-ENECARBALDEHYDE", "inchikey": "YPHGCKOZJCGDTF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O/c1-7-2-4-8(6-9)5-3-7/h2,6,8H,3-5H2,1H3", "smiles": "O=CC1CC=C(C)CC1"}, {"compound_id": 2319252, "pref_name": "CEFMENOXIME", "inchikey": "HJJDBAOLQAWBMH-YCRCPZNHSA-N", "inchi": "InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1"}, {"compound_id": 3460905, "pref_name": "N-(4-METHOXYPHENYL)CINNAMAMIDE", "inchikey": "WEMJCDDYUBVWRB-KPKJPENVSA-N", "inchi": "InChI=1S/C16H15NO2/c1-19-15-10-8-14(9-11-15)17-16(18)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H,17,18)/b12-7+", "smiles": "COc1ccc(NC(=O)\\C=C\\c2ccccc2)cc1"}, {"compound_id": 3431497, "pref_name": "DEOXYNEOFUSAPYRONE", "inchikey": "MRMMGDLQIQYRDA-PWVYRXAXSA-N", "inchi": "InChI=1S/C34H54O8/c1-8-9-10-11-12-21(2)15-23(4)17-24(5)16-22(3)13-14-28(38)34(6,7)29-19-26(36)30(33(40)42-29)32-31(39)27(37)18-25(20-35)41-32/h13-14,16-17,19,21,24-25,27-28,31-32,35-39H,8-12,15,18,20H2,1-7H3/b14-13+,22-16+,23-17-/t21?,24?,25-,27-,28?,31+,32-/m0/s1", "smiles": "CCCCCCC(C)C\\C(=C/C(C)\\C=C(/C)\\C=C\\C(O)C(C)(C)C1=CC(=C([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)C(=O)O1)O)\\C"}, {"compound_id": 3258980, "pref_name": "3-(2,4-DICHLOROPHENYL)LACTIC ACID", "inchikey": "NBORNXKEEFIAMC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8Cl2O3/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8,12H,3H2,(H,13,14)", "smiles": "O=C(O)C(O)CC1=CC=C(Cl)C=C1Cl"}, {"compound_id": 3434906, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[3-METHOXY-5-(TRIFLUOROMETHYL)-PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "PNWPDJLZPHTXEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20F3IN2O3/c1-19(2,3)26-18(28)16-14(6-5-7-15(16)24)17(27)25-12-8-11(20(21,22)23)9-13(10-12)29-4/h5-10H,1-4H3,(H,25,27)(H,26,28)", "smiles": "COc1cc(NC(=O)c2cccc(I)c2C(=O)NC(C)(C)C)cc(c1)C(F)(F)F"}, {"compound_id": 3242255, "pref_name": "ACEFURTIAMINE", "inchikey": "MYBUGVXNAHWTOL-QGOAFFKASA-N", "inchi": "InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+", "smiles": "CC(=O)OCC(=O)OCC/C(SC(=O)c1occc1)=C(/C)N(Cc2cnc(C)nc2N)C=O"}, {"compound_id": 3448746, "pref_name": "4-(2,6-DICHLOROPHENYL)-N-(4-FLUOROPHENYL)THIAZOL-2-AMINE", "inchikey": "LZWZMQSVXCQLBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2FN2S/c16-11-2-1-3-12(17)14(11)13-8-21-15(20-13)19-10-6-4-9(18)5-7-10/h1-8H,(H,19,20)", "smiles": "Fc1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3255140, "pref_name": "METHYL 5-IODOVALERATE", "inchikey": "LTRHTLMOPUYPRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11IO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3", "smiles": "COC(=O)CCCCI"}, {"compound_id": 3216087, "pref_name": "EVONOSIDE", "inchikey": "XGXBZAKHPZJFOQ-RRAKZCAWSA-N", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O"}, {"compound_id": 3216515, "pref_name": "HEPT-1-EN-3-OL", "inchikey": "PZKFYTOLVRCMOA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3", "smiles": "OC(C=C)CCCC"}, {"compound_id": 3251820, "pref_name": "(-)-2,3-DIMETHYLBUTANE-1,2,3-TRICARBOXYLIC ACID", "inchikey": "MJCJFUJXVGIUOD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O6/c1-8(2,6(12)13)9(3,7(14)15)4-5(10)11/h4H2,1-3H3,(H,10,11)(H,12,13)(H,14,15)", "smiles": "O=C(O)CC(C(=O)O)(C)C(C(=O)O)(C)C"}, {"compound_id": 3203726, "pref_name": "1H,1H-PERFLUOROPROPYL METHACRYLATE", "inchikey": "CLISWDZSTWQFNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7F5O2/c1-4(2)5(13)14-3-6(8,9)7(10,11)12/h1,3H2,2H3", "smiles": "CC(=C)C(=O)OCC(F)(F)C(F)(F)F"}, {"compound_id": 3431399, "pref_name": "2-AMINO-4-(CYCLOHEXYLMETHYL)-6-(4-FLUOROPHENYL)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "BFNPJAQSOHVLRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21FN4O/c21-15-8-6-14(7-9-15)16-10-11-17-19(24-16)25(20(26)18(22)23-17)12-13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H2,22,23)", "smiles": "NC1=Nc2ccc(nc2N(CC3CCCCC3)C1=O)c4ccc(F)cc4"}, {"compound_id": 3454557, "pref_name": "(R/S)-N-(3-METHOXY-4-(PENT-2-YNYLOXY)PHENETHYL)-2-(METHYLSULFONAMIDO)PENT-4-ENAMIDE", "inchikey": "FDJAWPOSXPLEAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O5S/c1-5-7-8-14-27-18-11-10-16(15-19(18)26-3)12-13-21-20(23)17(9-6-2)22-28(4,24)25/h6,10-11,15,17,22H,2,5,9,12-14H2,1,3-4H3,(H,21,23)", "smiles": "CCC#CCOc1ccc(CCNC(=O)C(CC=C)NS(=O)(=O)C)cc1OC"}, {"compound_id": 3258313, "pref_name": "PHENOL, 4-(1-PROPYLPENTYL)-", "inchikey": "PMYJONITFALWEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-3-5-7-12(6-4-2)13-8-10-14(15)11-9-13/h8-12,15H,3-7H2,1-2H3", "smiles": "CCCCC(CCC)c1ccc(O)cc1"}, {"compound_id": 3210214, "pref_name": "2,5,8,11,14,17,20,23,26,29-DECAOXATRIACONTANE", "inchikey": "FDXQLPHYJKXLSO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H42O10/c1-21-3-5-23-7-9-25-11-13-27-15-17-29-19-20-30-18-16-28-14-12-26-10-8-24-6-4-22-2/h3-20H2,1-2H3", "smiles": "O(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOC"}, {"compound_id": 3215761, "pref_name": "CYCLOHEXANEACETIC ACID, 3,3,5-TRIMETHYL-", "inchikey": "VXUHWUNUVYCREV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-8-4-9(5-10(12)13)7-11(2,3)6-8/h8-9H,4-7H2,1-3H3,(H,12,13)", "smiles": "CC1CC(CC(O)=O)CC(C)(C)C1"}, {"compound_id": 3456381, "pref_name": "3R-ACETOXY-1R-HYDROXYAZADIRACHTOL", "inchikey": "CYMIRHJLZRNGDW-JVNUNQMNSA-N", "inchi": "InChI=1S/C34H52O8/c1-17(2)12-20-13-21(30(39)42-20)22-10-11-24-32(22,7)16-23(37)29-33(8)25(14-28(34(24,29)9)41-19(4)36)31(5,6)27(15-26(33)38)40-18(3)35/h11,13,17,20,22-23,25-30,37-39H,10,12,14-16H2,1-9H3/t20-,22+,23-,25+,26-,27-,28-,29-,30+,32+,33-,34-/m1/s1", "smiles": "CC(C)C[C@H]1O[C@H](O)C(=C1)[C@@H]2CC=C3[C@@]2(C)C[C@@H](O)[C@@H]4[C@@]5(C)[C@H](O)C[C@@H](OC(=O)C)C(C)(C)[C@@H]5C[C@@H](OC(=O)C)[C@@]34C"}, {"compound_id": 3432966, "pref_name": "(-)-(S)-1-(4-CHLOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "HMZNHOXUJXXIMD-NSHDSACASA-N", "inchi": "InChI=1S/C15H15ClN2O/c1-11(12-5-3-2-4-6-12)17-15(19)18-14-9-7-13(16)8-10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccc(Cl)cc1)c2ccccc2"}, {"compound_id": 3247520, "pref_name": "IRON DIGLUCONATE", "inchikey": "VRIVJOXICYMTAG-UHFFFAOYSA-L", "inchi": "InChI=1/2C6H12O7.Fe/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2", "smiles": "OCC(O)C(O)C(O)C(O)C(=O)O[Fe]OC(=O)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3200138, "pref_name": "1,1-DI-ISOBUTOXYPENTANE", "inchikey": "UIKYMLFYSKUGGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O2/c1-6-7-8-13(14-9-11(2)3)15-10-12(4)5/h11-13H,6-10H2,1-5H3", "smiles": "CCCCC(OCC(C)C)OCC(C)C"}, {"compound_id": 3196745, "pref_name": "TETRABROMOBISPHENOL A-BIS(2,3-DIBROMOPROPYL ETHER)", "inchikey": "LXIZRZRTWSDLKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Br8O2/c1-21(2,11-3-15(26)19(16(27)4-11)30-9-13(24)7-22)12-5-17(28)20(18(29)6-12)31-10-14(25)8-23/h3-6,13-14H,7-10H2,1-2H3", "smiles": "CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1"}, {"compound_id": 3261290, "pref_name": "4-PENTYLPHENYL P-TOLUATE", "inchikey": "OFNFLSYTTLXGBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O2/c1-3-4-5-6-16-9-13-18(14-10-16)21-19(20)17-11-7-15(2)8-12-17/h7-14H,3-6H2,1-2H3", "smiles": "CCCCCc1ccc(OC(=O)c2ccc(C)cc2)cc1"}, {"compound_id": 3240034, "pref_name": "TRYPTAMINE", "inchikey": "APJYDQYYACXCRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2", "smiles": "NCCc1c[nH]c2ccccc12"}, {"compound_id": 3241731, "pref_name": "4-AMINO-1-BOC-PIPERIDINE", "inchikey": "LZRDHSFPLUWYAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h8H,4-7,11H2,1-3H3", "smiles": "CC(C)(C)OC(=O)N1CCC([NH3+])CC1"}, {"compound_id": 2322311, "pref_name": "NONOXYNOL 9", "inchikey": "FBWNMEQMRUMQSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3", "smiles": "CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1"}, {"compound_id": 3217085, "pref_name": "PIVALIC ACID 2-[(METHYLAMINO)THIOXOMETHYL HYDRAZIDE]", "inchikey": "RBCVXENZZZVCFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N3OS/c1-7(2,3)5(11)9-10-6(12)8-4/h1-4H3,(H,9,11)(H2,8,10,12)", "smiles": "CNC(=S)NNC(=O)C(C)(C)C"}, {"compound_id": 3436932, "pref_name": "N-(6-CHLOROBENZOTHIAZOL-2-YL)-2-(4-CHLOROBENZYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "VUUPMUKQOIYUKA-QGMBQPNBSA-N", "inchi": "InChI=1S/C15H10Cl2N4S2/c16-10-3-1-9(2-4-10)8-18-21-14(22)20-15-19-12-6-5-11(17)7-13(12)23-15/h1-8H,(H2,19,20,21,22)/b18-8+", "smiles": "Clc1ccc(\\C=N\\NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1"}, {"compound_id": 3196239, "pref_name": "QUINOLINE, 1,2,3,4-TETRAHYDRO-6-METHOXY-", "inchikey": "FRXSZNDVFUDTIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h4-5,7,11H,2-3,6H2,1H3", "smiles": "COc1cc2c(NCCC2)cc1"}, {"compound_id": 3247080, "pref_name": "(2R)-(-)-GLYCIDYL P-TOLUENESULFONATE", "inchikey": "NOQXXYIGRPAZJC-SECBINFHSA-N", "inchi": "InChI=1S/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-7-9-6-13-9/h2-5,9H,6-7H2,1H3/t9-/m1/s1", "smiles": "Cc1ccc(cc1)[S](=O)(=O)OC[C@H]2CO2"}, {"compound_id": 3205904, "pref_name": "ACID GREEN NO. 1", "inchikey": "ZHHKVLCBIBQGKO-HVBBDIOSSA-H", "inchi": "InChI=1S/C10H7NO5S/c12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13/h1-5,12H,(H,14,15,16)", "smiles": "[Na+].[Na+].[Na+].[Fe+++].[O-]c1c(N=O)c2c(cc1)cc(cc2)S(=O)(=O)[O-].[O-]c1c(N=O)c2c(cc1)cc(cc2)S(=O)(=O)[O-].[O-]c1c(N=O)c2c(cc1)cc(cc2)S(=O)(=O)[O-]"}, {"compound_id": 3224800, "pref_name": "TRICHLOROACETONITRILE", "inchikey": "DRUIESSIVFYOMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Cl3N/c3-2(4,5)1-6", "smiles": "ClC(Cl)(Cl)C#N"}, {"compound_id": 3258023, "pref_name": "SODIUM [2S-(2A,5A,6\u00df)]-6-[(ALLYLTHIO)ACETAMIDO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE", "inchikey": "FSWBZIFHYODUAB-UHFFFAOYSA-M", "inchi": "InChI=1/C13H18N2O4S2.Na/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15;/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19);/q;+1/p-1", "smiles": "CC1(C)SC2C(NC(=O)CSCC=C)C(=O)N2C1C(=O)O[Na]"}, {"compound_id": 3453543, "pref_name": "N-(4-AMINOBENZYL)-4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "OFRMLHDLSIRKMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN4O/c1-3-11-12(15)13(19(2)18-11)14(20)17-8-9-4-6-10(16)7-5-9/h4-7H,3,8,16H2,1-2H3,(H,17,20)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(N)cc2)c1Cl"}, {"compound_id": 3247986, "pref_name": "(2S,3S,4S,5R)-6-(4-BUTAN-2-YLPHENOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "WBBFDIVHFXZWBL-NECYTEFCSA-N", "inchi": "InChI=1S/C16H22O7/c1-3-8(2)9-4-6-10(7-5-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-8,11-14,16-19H,3H2,1-2H3,(H,20,21)/t8?,11-,12-,13+,14-,16?/m0/s1", "smiles": "CCC(C)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3429121, "pref_name": "BIS(4-CARBAMIMIDOYLPHENYL)TEREPHTHALATE", "inchikey": "CTQZULQMEBBXGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N4O4/c23-19(24)13-5-9-17(10-6-13)29-21(27)15-1-2-16(4-3-15)22(28)30-18-11-7-14(8-12-18)20(25)26/h1-12H,(H3,23,24)(H3,25,26)", "smiles": "NC(=N)c1ccc(OC(=O)c2ccc(cc2)C(=O)Oc3ccc(cc3)C(=N)N)cc1"}, {"compound_id": 3199391, "pref_name": "ETHYL 2-BROMOISOBUTYRATE", "inchikey": "IOLQWGVDEFWYNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11BrO2/c1-4-9-5(8)6(2,3)7/h4H2,1-3H3", "smiles": "CCOC(=O)C(C)(C)Br"}, {"compound_id": 3445449, "pref_name": "N-(4-ACETYL-5-(2-CHLORO-8-METHOXYQUINOLIN-3-YL)-4,5-DIHYDRO-1,3,4-THIADIAZOL-2-YL)-ACETAMIDE", "inchikey": "JIBCBBONBHZBKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN4O3S/c1-8(22)18-16-20-21(9(2)23)15(25-16)11-7-10-5-4-6-12(24-3)13(10)19-14(11)17/h4-7,15H,1-3H3,(H,18,20,22)", "smiles": "COc1cccc2cc(C3SC(=NN3C(=O)C)NC(=O)C)c(Cl)nc12"}, {"compound_id": 3255295, "pref_name": "(E,E)-1-(6-ETHYLIDENE-2,2-DIMETHYLCYCLOHEXYL)-2-BUTEN-1-ONE", "inchikey": "SGYVCFIGWBOWST-LBJVRCIWSA-N", "inchi": "InChI=1/C14H22O/c1-5-8-12(15)13-11(6-2)9-7-10-14(13,3)4/h5-6,8,13H,7,9-10H2,1-4H3", "smiles": "O=C(C=CC)C1C(=CC)CCCC1(C)C"}, {"compound_id": 3244918, "pref_name": "BRYONIOSIDE A", "inchikey": "JKRBPIRDHDYFOU-VVNFJQPQSA-N", "smiles": "C[C@H](CC[C@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C"}, {"compound_id": 3455285, "pref_name": "6-METHYL-3-PHENOXY-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "YOMNPSVCMMMHMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F3N2O/c1-12-10-16(13-6-5-7-14(11-13)18(19,20)21)17(23-22-12)24-15-8-3-2-4-9-15/h2-11H,1H3", "smiles": "Cc1cc(c(Oc2ccccc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3460771, "pref_name": "(E)-ETHYL3-(4-CHLOROPHENYL)-2-((5-OXO-4-(4-(TRIFLUOROMETHYL)PHENYL)-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)ACRYLATE", "inchikey": "LHUNHHSOUIZBRS-SDNWHVSQSA-N", "inchi": "InChI=1S/C20H16ClF3N4O3/c1-2-31-18(29)14(11-13-3-7-16(21)8-4-13)12-27-19(30)28(26-25-27)17-9-5-15(6-10-17)20(22,23)24/h3-11H,2,12H2,1H3/b14-11+", "smiles": "CCOC(=O)\\C(=C\\c1ccc(Cl)cc1)\\CN2N=NN(C2=O)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3427505, "pref_name": "1-CYCLOHEXYL-3-[4-(1H-IMIDAZOL-4-YL)-BUTYL]-THIOUREA ", "inchikey": "UWFZTDNPEGTXAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N4S/c19-14(18-12-6-2-1-3-7-12)16-9-5-4-8-13-10-15-11-17-13/h10-12H,1-9H2,(H,15,17)(H2,16,18,19)", "smiles": "S=C(NCCCCc1c[nH]cn1)NC2CCCCC2"}, {"compound_id": 3195284, "pref_name": "5-{[(2S,3S)-3-(4-FLUOROPHENYL)-2-HYDROXYMORPHOLIN-4-YL]METHYL}-2,4-DIHYDRO-1,2,4-TRIAZOL-3-ONE", "inchikey": "CDZWBDBZNZTSAL-RYUDHWBXSA-N", "inchi": "InChI=1S/C13H15FN4O3/c14-9-3-1-8(2-4-9)11-12(19)21-6-5-18(11)7-10-15-13(20)17-16-10/h1-4,11-12,19H,5-7H2,(H2,15,16,17,20)/t11-,12-/m0/s1", "smiles": "c1cc(ccc1[C@H]1[C@@H](O)OCCN1Cc1nc(n[nH]1)O)F"}, {"compound_id": 3451939, "pref_name": "(S)-9-FLUORO-3-METHYL-10-(4-((5-NITROFURAN-2-YL)METHYL)PIPERAZIN-1-YL)-7-OXO-3,7-DIHYDRO-2H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-CARBOXYLIC ACID", "inchikey": "MXEQQPXBNSYZCQ-LBPRGKRZSA-N", "inchi": "InChI=1S/C22H21FN4O7/c1-12-11-33-21-18-14(20(28)15(22(29)30)10-26(12)18)8-16(23)19(21)25-6-4-24(5-7-25)9-13-2-3-17(34-13)27(31)32/h2-3,8,10,12H,4-7,9,11H2,1H3,(H,29,30)/t12-/m0/s1", "smiles": "C[C@H]1COc2c(N3CCN(Cc4oc(cc4)[N+](=O)[O-])CC3)c(F)cc5C(=O)C(=CN1c25)C(=O)O"}, {"compound_id": 3217113, "pref_name": "CINNAMYLIDENEMALONIC ACID", "inchikey": "BLPUXJIIRIWMSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10O4/c13-11(14)10(12(15)16)8-4-7-9-5-2-1-3-6-9/h1-8H,(H,13,14)(H,15,16)", "smiles": "O=C(O)C(=CC=CC=1C=CC=CC1)C(=O)O"}, {"compound_id": 3215630, "pref_name": "SODIUM 2-((4-(3-(4,5-DICHLORO-2-METHYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)PHENYL)SULPHONYL)ETHYL SULPHATE", "inchikey": "FPGVRZFXCXXFJB-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H18Cl2N2O6S2/c1-12-10-16(19)17(20)11-15(12)18-6-7-22(21-18)13-2-4-14(5-3-13)29(23,24)9-8-28-30(25,26)27/h2-5,10-11H,6-9H2,1H3,(H,25,26,27)", "smiles": "[Na+].Cc1c(cc(Cl)c(Cl)c1)C1=NN(CC1)c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-]"}, {"compound_id": 3444894, "pref_name": "1,3-DIETHYL-5-(4-(4-OXO-4H-CHROMEN-2-YL)BENZYLIDENE)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "BYJIWDFUTAEJLG-AQTBWJFISA-N", "inchi": "InChI=1S/C23H20N2O4/c1-3-24-18(22(27)25(4-2)23(24)28)13-15-9-11-16(12-10-15)21-14-19(26)17-7-5-6-8-20(17)29-21/h5-14H,3-4H2,1-2H3/b18-13-", "smiles": "CCN1C(=O)N(CC)\\C(=C/c2ccc(cc2)C3=CC(=O)c4ccccc4O3)\\C1=O"}, {"compound_id": 3207475, "pref_name": "N,N,N-TRIMETHYL-6-(PROP-2-EN-1-YLAMINO)HEXAN-1-AMINIUM", "inchikey": "YXEBKWHSNZQQPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27N2/c1-5-10-13-11-8-6-7-9-12-14(2,3)4/h5,13H,1,6-12H2,2-4H3/q+1", "smiles": "C[N+](C)(C)CCCCCCNCC=C"}, {"compound_id": 3436142, "pref_name": "3-(3-METHYLBUT-2-ENYLOXY)-4-HYDROXY-9H-XANTEN-9-ONE", "inchikey": "LEJDIPMLLAUCFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O4/c1-11(2)9-10-21-15-8-7-13-16(19)12-5-3-4-6-14(12)22-18(13)17(15)20/h3-9,20H,10H2,1-2H3", "smiles": "CC(=CCOc1ccc2C(=O)c3ccccc3Oc2c1O)C"}, {"compound_id": 3231211, "pref_name": "1,3-DIOXOLANE, 2-HEXYL-2-METHYL-", "inchikey": "HTSKVUFGMXXBAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-3-4-5-6-7-10(2)11-8-9-12-10/h3-9H2,1-2H3", "smiles": "CCCCCCC1(C)OCCO1"}, {"compound_id": 3454512, "pref_name": "N-(4-METHYLPHENYL)-2-(4-METHYLPHENYLAMINO)-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "UKNWYXSWFKMZJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O3S/c1-14-6-10-16(11-7-14)21-18-4-3-5-19(23)20(18)26(24,25)22-17-12-8-15(2)9-13-17/h6-13,21-22H,3-5H2,1-2H3", "smiles": "Cc1ccc(NC2=C(C(=O)CCC2)S(=O)(=O)Nc3ccc(C)cc3)cc1"}, {"compound_id": 3435329, "pref_name": "(4-FLUOROPHENYL)(3-NITROBENZYLIDENE)AMINE", "inchikey": "VEQIRTJULHMQCM-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H9FN2O2/c14-11-4-6-12(7-5-11)15-9-10-2-1-3-13(8-10)16(17)18/h1-9H/b15-9+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\c2ccc(F)cc2)c1"}, {"compound_id": 3235449, "pref_name": "STA-8DC", "inchikey": "NXFKWPHXJAJBJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28O7S/c21-19(22)6-4-2-1-3-5-14-7-8-15(9-12-20(23)24)17-11-10-16(13-18(14)17)28(25,26)27/h10-11,13-15H,1-9,12H2,(H,21,22)(H,23,24)(H,25,26,27)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCC(=O)O)CCCCCCC(=O)O"}, {"compound_id": 3254433, "pref_name": "2-(4-(4-FLUORO-6-(2-SULFOETHYLAMINO)-[1,3,5]TRIAZIN-2-YLAMINO)-2-UREIDOPHENYLAZO)-5-(4-SULFOPHENYLAZO)BENZENE-1-SULFONIC ACID", "inchikey": "JVLTWZXUFNCTPH-WXBFSDFVSA-N", "inchi": "InChI=1S/C24H22FN11O10S3/c25-21-30-23(27-9-10-47(38,39)40)32-24(31-21)28-14-3-7-17(19(11-14)29-22(26)37)35-36-18-8-4-15(12-20(18)49(44,45)46)34-33-13-1-5-16(6-2-13)48(41,42)43/h1-8,11-12H,9-10H2,(H3,26,29,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,27,28,30,31,32)/b34-33+,36-35+", "smiles": "NC(=O)Nc1cc(Nc2nc(F)nc(NCCS(O)(=O)=O)n2)ccc1N=Nc1ccc(cc1S(O)(=O)=O)N=Nc1ccc(cc1)S(O)(=O)=O"}, {"compound_id": 3247146, "pref_name": "2-ADAMANTANOL", "inchikey": "FOWDOWQYRZXQDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-11H,1-5H2/t6-,7+,8-,9+,10-", "smiles": "OC1C2CC3CC(C2)CC1C3"}, {"compound_id": 3458461, "pref_name": "(2S)-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)BENZYL]-2-OXOETHYL}-2-{[(4-HYDROXYPHENYL)ACETYL]AMINO}-3-PHENYLPROPANAMIDE", "inchikey": "HWHNOQXTKUBQGE-ZEQRLZLVSA-N", "inchi": "InChI=1S/C29H28N4O7S/c30-28(37)23(14-19-6-10-21(11-7-19)25-17-27(36)33-41(25,39)40)32-29(38)24(15-18-4-2-1-3-5-18)31-26(35)16-20-8-12-22(34)13-9-20/h1-13,17,23-24,34H,14-16H2,(H2,30,37)(H,31,35)(H,32,38)(H,33,36)/t23-,24-/m0/s1", "smiles": "NC(=O)[C@H](Cc1ccc(cc1)C2=CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccc(O)cc4"}, {"compound_id": 3212964, "pref_name": "N-((2-METHYLPROPOXY)METHYL)METHACRYLAMIDE", "inchikey": "TWYISXLZCIVDDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2/c1-7(2)5-12-6-10-9(11)8(3)4/h7H,3,5-6H2,1-2,4H3,(H,10,11)", "smiles": "CC(C)COCNC(=O)C(=C)C"}, {"compound_id": 3202171, "pref_name": "N-(2E)-3,7-DIMETHYL-2,6-OCTADIENYL CYCLOPROPYLCARBOXAMIDE", "inchikey": "UKNMSFRSBQONET-FMIVXFBMSA-N", "inchi": "InChI=1S/C14H23NO/c1-11(2)5-4-6-12(3)9-10-15-14(16)13-7-8-13/h5,9,13H,4,6-8,10H2,1-3H3,(H,15,16)/b12-9+", "smiles": "CC(=CCC/C(=C/CNC(=O)C1CC1)/C)C"}, {"compound_id": 3216574, "pref_name": "L-ALANINE, GAMMA-(HYDROXYMETHYLPHOSPHINYL)-L-ALP", "inchikey": "GINJFDRNADDBIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)", "smiles": "[Na+].CC(NC(=O)C(C)NC(=O)C(N)CC[P](C)(O)=O)C([O-])=O"}, {"compound_id": 3447312, "pref_name": "N-(1-((2-CHLOROTHIAZOL-5-YL)METHYL)-5,5-DIMETHOXY-3-METHYLTETRAHYDROPYRIMIDIN-2(1H)-YLIDENE)NITRAMIDE", "inchikey": "SWADOHNTKVCNMX-GXDHUFHOSA-N", "inchi": "InChI=1S/C11H16ClN5O4S/c1-15-6-11(20-2,21-3)7-16(10(15)14-17(18)19)5-8-4-13-9(12)22-8/h4H,5-7H2,1-3H3/b14-10+", "smiles": "COC1(CN(C)\\C(=N/[N+](=O)[O-])\\N(Cc2cnc(Cl)s2)C1)OC"}, {"compound_id": 3244368, "pref_name": "PHENOL, 2,2'-METHYLENEBIS[4,6-BIS(1,1-DIMETHYLPROPYL)-", "inchikey": "DYVLACUMXYHTTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H52O2/c1-13-30(5,6)24-18-22(28(34)26(20-24)32(9,10)15-3)17-23-19-25(31(7,8)14-2)21-27(29(23)35)33(11,12)16-4/h18-21,34-35H,13-17H2,1-12H3", "smiles": "CCC(C)(C)c1cc(Cc2c(O)c(cc(c2)C(C)(C)CC)C(C)(C)CC)c(O)c(c1)C(C)(C)CC"}, {"compound_id": 3211424, "pref_name": "1,6-NONADIEN-3-OL, 3,7-DIMETHYL-, 3-ACETATE", "inchikey": "IVSZEHYDOLAREK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-6-11(3)9-8-10-13(5,7-2)15-12(4)14/h7,9H,2,6,8,10H2,1,3-5H3", "smiles": "CC/C(C)=C/CCC(C)(OC(C)=O)C=C"}, {"compound_id": 3243946, "pref_name": "1-FLUORO-3-NITROBENZENE", "inchikey": "WMASLRCNNKMRFP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H", "smiles": "O=[N+]([O-])C=1C=CC=C(F)C1"}, {"compound_id": 3243231, "pref_name": "FLUENETHYL", "inchikey": "RBTHFRUQCMEBLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2O7S/c1-18(2)25(17-26,20-8-10-21(31-3)24(16-20)33-5)12-6-13-27-14-11-19-7-9-22(23(15-19)32-4)34-35(28,29)30/h7-10,15-16,18,27H,6,11-14H2,1-5H3,(H,28,29,30)", "smiles": "COc1ccc(cc1OC)C(CCCNCCc1ccc(OS(O)(=O)=O)c(OC)c1)(C#N)C(C)C"}, {"compound_id": 3250120, "pref_name": "BENZENEACETIC ACID, (4-METHOXYPHENYL)METHYL ESTER", "inchikey": "VCYWCSZLXMMLLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O3/c1-18-15-9-7-14(8-10-15)12-19-16(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3", "smiles": "COc1ccc(COC(=O)Cc2ccccc2)cc1"}, {"compound_id": 3254544, "pref_name": "DIBROMOMANNITOL", "inchikey": "VFKZTMPDYBFSTM-KVTDHHQDSA-N", "inchi": "InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1", "smiles": "OC(CBr)C(O)C(O)C(O)CBr"}, {"compound_id": 3438020, "pref_name": "4-(4-BROMOPHENYL)-6-OXO-2-(4-(TRIFLUOROMETHOXY)BENZYLTHIO)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "LPCHRRLZDNFRLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11BrF3N3O2S/c20-13-5-3-12(4-6-13)16-15(9-24)17(27)26-18(25-16)29-10-11-1-7-14(8-2-11)28-19(21,22)23/h1-8H,10H2,(H,25,26,27)", "smiles": "FC(F)(F)Oc1ccc(CSC2=NC(=C(C#N)C(=O)N2)c3ccc(Br)cc3)cc1"}, {"compound_id": 3429360, "pref_name": "2-[4-(4'-CHLORO-4-DIMETHYLCARBAMOYLBIPHENYL-2-YLMETHOXY)-PHENYL]-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "ZOIDECNZYFXWHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H34ClN3O4/c1-39(2)35(41)25-12-18-31(23-8-14-28(37)15-9-23)27(20-25)22-44-30-16-10-24(11-17-30)34-38-32-21-26(36(42)43)13-19-33(32)40(34)29-6-4-3-5-7-29/h8-21,29H,3-7,22H2,1-2H3,(H,42,43)", "smiles": "CN(C)C(=O)c1ccc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3193331, "pref_name": "ETHANAMINE, 2-FLUORO-, HYDROCHLORIDE (9CI)", "inchikey": "YRRZGBOZBIVMJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6FN/c3-1-2-4/h1-2,4H2", "smiles": "[Cl-].NCCF.[H+]"}, {"compound_id": 3205069, "pref_name": "ALPHA-THUJONE", "inchikey": "USMNOWBWPHYOEA-MRTMQBJTSA-N", "inchi": "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1", "smiles": "CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2"}, {"compound_id": 3250834, "pref_name": "DISODIUM 5-[(2,3-DICHLOROCYCLOPROPYL)AMINO]-4-HYDROXY-3-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "JMPSXOLMKPTMRU-UHFFFAOYSA-L", "inchi": "InChI=1/C19H15Cl2N3O7S2.2Na/c20-15-16(21)18(15)22-12-8-11(32(26,27)28)6-9-7-13(33(29,30)31)17(19(25)14(9)12)24-23-10-4-2-1-3-5-10;;/h1-8,15-16,18,22,25H,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3)C(O)=C2C(=C1)NC4C(Cl)C4Cl)S(=O)(=O)[O-]"}, {"compound_id": 3436138, "pref_name": "1-(3-BROMOPHENYL)-3-(2,4-DIFLUOROPHENYL)PROPANE-1,3-DIONE", "inchikey": "BDRUZWMWJSAMMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrF2O2/c16-10-3-1-2-9(6-10)14(19)8-15(20)12-5-4-11(17)7-13(12)18/h1-7H,8H2", "smiles": "Fc1ccc(C(=O)CC(=O)c2cccc(Br)c2)c(F)c1"}, {"compound_id": 3239983, "pref_name": "N-DEMETHYLCHLORDIAZEPOXIDE", "inchikey": "LNLMGKOHYYEWMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19(20)9-14(17)18-13/h1-8H,9H2,(H2,17,18)", "smiles": "Clc1ccc2NC(=N)CN(=O)=C(c3ccccc3)c2c1"}, {"compound_id": 3428107, "pref_name": "5-((S)-2-((S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-PHENYLPROPANAMIDO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)-2-(1-CARBOXYETHOXY)BENZOIC ACID ", "inchikey": "UPBOZIZTMJKSPS-HMCKCBAOSA-N", "inchi": "InChI=1S/C39H47N3O13/c1-23(35(46)47)54-30-17-16-25(20-26(30)36(48)49)22-27(33(44)40-18-9-10-19-53-31-15-11-14-29(43)32(31)37(50)52-5)41-34(45)28(21-24-12-7-6-8-13-24)42-38(51)55-39(2,3)4/h6-8,11-17,20,23,27-28,43H,9-10,18-19,21-22H2,1-5H3,(H,40,44)(H,41,45)(H,42,51)(H,46,47)(H,48,49)/t23?,27-,28-/m0/s1", "smiles": "COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C)C(=O)O)c(c2)C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C"}, {"compound_id": 3443951, "pref_name": "2-(METHYLSULFONYL)-5-(2-PHENYLQUINOLIN-4-YL)-1,3,4-OXADIAZOLE", "inchikey": "LTYKSSSSJMYZTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O3S/c1-25(22,23)18-21-20-17(24-18)14-11-16(12-7-3-2-4-8-12)19-15-10-6-5-9-13(14)15/h2-11H,1H3", "smiles": "CS(=O)(=O)c1oc(nn1)c2cc(nc3ccccc23)c4ccccc4"}, {"compound_id": 3435843, "pref_name": "6-[3-(PIPERIDIN-1-YL)PROPOXYL]BENZO[D][1,3]OXATHIOL-2-ONE", "inchikey": "GDBSCTHCDBQXTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO3S/c17-15-19-13-11-12(5-6-14(13)20-15)18-10-4-9-16-7-2-1-3-8-16/h5-6,11H,1-4,7-10H2", "smiles": "O=C1Oc2cc(OCCCN3CCCCC3)ccc2S1"}, {"compound_id": 3235381, "pref_name": "UNDECANE-2,5-DIONE", "inchikey": "ZHMCDZHVHDFSHO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-3-4-5-6-7-11(13)9-8-10(2)12/h3-9H2,1-2H3", "smiles": "O=C(C)CCC(=O)CCCCCC"}, {"compound_id": 3436857, "pref_name": "2-[(Z)-1-(4-FLUOROPHENYL)ETHYLIDENE]-N,N-DIPROP-2-ENYLHYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "FPGPXGHZWKLMFE-ATVHPVEESA-N", "inchi": "InChI=1S/C15H18FN3S/c1-4-10-19(11-5-2)15(20)18-17-12(3)13-6-8-14(16)9-7-13/h4-9H,1-2,10-11H2,3H3,(H,18,20)/b17-12-", "smiles": "C\\C(=N\\NC(=S)N(CC=C)CC=C)\\c1ccc(F)cc1"}, {"compound_id": 3439637, "pref_name": "6-[(4-DIMETHYLAMINOBENZYLIDENE)AMINO]-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZINE-7-CARBONITRILE", "inchikey": "YCOTUOBHDZUKJJ-HZHRSRAPSA-N", "inchi": "InChI=1S/C21H27N5O2/c1-24(2)17-7-5-16(6-8-17)15-23-20-18(14-22)19-4-3-9-26(19)21(20,27)25-10-12-28-13-11-25/h5-8,15,20,27H,3-4,9-13H2,1-2H3/b23-15+", "smiles": "CN(C)c1ccc(\\C=N\\C2C(=C3CCCN3C2(O)N4CCOCC4)C#N)cc1"}, {"compound_id": 3248137, "pref_name": "1,10-DECANEDIOL DIMETHACRYLATE", "inchikey": "LRZPQLZONWIQOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O4/c1-15(2)17(19)21-13-11-9-7-5-6-8-10-12-14-22-18(20)16(3)4/h1,3,5-14H2,2,4H3", "smiles": "CC(=C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3427788, "pref_name": "1'-[4-[2-CHLOROPHENYL(METHYL)SULFONAMIDO]-3-(3,4-DICHLOROPHENYL)-(3S)-BUTYL]SPIRO[2,3-DIHYDROBENZO[B]THIOPHENE-1-OXIDE-3,4'-(HEXAHYDROPYRIDINE)] ", "inchikey": "HMEFFWIAISUKDO-JEDURFTISA-N", "inchi": "InChI=1S/C29H31Cl3N2O3S2/c1-33(39(36,37)28-9-5-3-7-25(28)31)19-22(21-10-11-24(30)26(32)18-21)12-15-34-16-13-29(14-17-34)20-38(35)27-8-4-2-6-23(27)29/h2-11,18,22H,12-17,19-20H2,1H3/t22-,38?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5ccccc5Cl"}, {"compound_id": 3222705, "pref_name": "DAPTOMYCIN", "inchikey": "DOAKLVKFURWEDJ-OFNKPWESSA-N", "inchi": "InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35?,36-,37?,43+,44+,45+,46+,47+,48+,49+,50-,60+,61?/m1/s1", "smiles": "CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NC1C(C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)C(C)CC(O)=O"}, {"compound_id": 3214021, "pref_name": "2-BENZYLMALONATE", "inchikey": "JAEJSNFTJMYIEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)C(Cc1ccccc1)C(=O)O"}, {"compound_id": 3209652, "pref_name": "C14 ALCOHOL, 2 EO, 5 PO", "inchikey": "SFBPDJXIASZSJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-36-24-29(2)38-26-31(4)40-28-33(6)41-27-32(5)39-25-30(3)37-23-22-35-21-19-34/h29-34H,7-28H2,1-6H3", "smiles": "CCCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCCOCCO)C)C"}, {"compound_id": 2324756, "pref_name": "DAROVASERTIB", "inchikey": "XXJXHXJWQSCNPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)", "smiles": "CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1"}, {"compound_id": 3239035, "pref_name": "OCTADECANAMIDE, N-[2-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]-", "inchikey": "MSDNZILMCJTFIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H57N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)31-25-24-30-23-22-29-21-20-28-19-18-27/h28-30H,2-25,27H2,1H3,(H,31,32)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCN"}, {"compound_id": 3221541, "pref_name": "N,N-BIS(2-HYDROXYETHYL)CINNAMAMIDE", "inchikey": "SELFEGODBFAHGT-VOTSOKGWSA-N", "inchi": "InChI=1/C13H17NO3/c15-10-8-14(9-11-16)13(17)7-6-12-4-2-1-3-5-12/h1-7,15-16H,8-11H2", "smiles": "O=C(C=CC=1C=CC=CC1)N(CCO)CCO"}, {"compound_id": 3444971, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[2-[4-[N-(THIAZOLE-2-YL)AMINO]SULFONYL]PHENYLAMINO]ETHYLPIPERAZINE", "inchikey": "JOMUSSLDRWWFCZ-HHHXNRCGSA-N", "inchi": "InChI=1S/C28H30ClN5O2S2/c29-24-8-6-23(7-9-24)27(22-4-2-1-3-5-22)34-19-17-33(18-20-34)16-14-30-25-10-12-26(13-11-25)38(35,36)32-28-31-15-21-37-28/h1-13,15,21,27,30H,14,16-20H2,(H,31,32)/t27-/m1/s1", "smiles": "Clc1ccc(cc1)[C@H](N2CCN(CCNc3ccc(cc3)S(=O)(=O)Nc4nccs4)CC2)c5ccccc5"}, {"compound_id": 3239919, "pref_name": "CADALENE", "inchikey": "VMOJIHDTVZTGDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10H,1-4H3", "smiles": "CC(C)c1ccc(C)c2ccc(C)cc12"}, {"compound_id": 3237285, "pref_name": "PROPANAMIDE, N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-5-(ETHYLAMINO)-4-(2-METHOXYETHOXY)PHENYL]-", "inchikey": "TTXGBEVCKFDELR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN6O7/c1-4-19(28)23-14-10-16(22-5-2)18(34-7-6-33-3)11-15(14)24-25-20-13(21)8-12(26(29)30)9-17(20)27(31)32/h8-11,22H,4-7H2,1-3H3,(H,23,28)/b25-24+", "smiles": "CCNc1cc(NC(=O)CC)c(cc1OCCOC)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3247402, "pref_name": "2-ETHYLBUTANEDINITRILE", "inchikey": "GDCJAPJJFZWILF-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H8N2/c1-2-6(5-8)3-4-7/h6H,2-3H2,1H3/t6-/m0/s1", "smiles": "CCC(CC#N)C#N"}, {"compound_id": 3243646, "pref_name": "TRIMETHYLBISMUTHINE", "inchikey": "AYDYYQHYLJDCDQ-UHFFFAOYSA-N", "inchi": "InChI=1/3CH3.Bi/h3*1H3;/rC3H9Bi/c1-4(2)3/h1-3H3", "smiles": "C[Bi](C)C"}, {"compound_id": 3218608, "pref_name": "1,2,3,4-TETRAHYDRO-1,1,4,4,6-PENTAMETHYLNAPHTHALENE", "inchikey": "AISXBZVAYNUAKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22/c1-11-6-7-12-13(10-11)15(4,5)9-8-14(12,2)3/h6-7,10H,8-9H2,1-5H3", "smiles": "Cc1ccc2c(c1)C(C)(C)CCC2(C)C"}, {"compound_id": 3249326, "pref_name": "MITRAPHYLLINE", "inchikey": "JMIAZDVHNCCPDM-DAFCLMLCSA-N", "inchi": "InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1", "smiles": "COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1c4cccc1"}, {"compound_id": 3457967, "pref_name": "2-(4-(3-(5-P-TOLYL-1,3,4-OXADIAZOL-2-YLTHIO)PROPYL)PIPERAZIN-1-YL)BENZO[D]OXAZOLE", "inchikey": "RZRCYCFESREPET-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O2S/c1-17-7-9-18(10-8-17)21-25-26-23(30-21)31-16-4-11-27-12-14-28(15-13-27)22-24-19-5-2-3-6-20(19)29-22/h2-3,5-10H,4,11-16H2,1H3", "smiles": "Cc1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4oc5ccccc5n4)nn2"}, {"compound_id": 2318691, "pref_name": "AMINEPTINE", "inchikey": "ONNOFKFOZAJDHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)", "smiles": "O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21"}, {"compound_id": 3448572, "pref_name": "6-METHYL-2-OXO-2H-PYRAN-4-YL 3-(4-FLUOROPHENYL)ACRYLATE", "inchikey": "WNRGPEBVSFZHPH-QPJJXVBHSA-N", "inchi": "InChI=1S/C15H11FO4/c1-10-8-13(9-15(18)19-10)20-14(17)7-4-11-2-5-12(16)6-3-11/h2-9H,1H3/b7-4+", "smiles": "CC1=CC(=CC(=O)O1)OC(=O)\\C=C\\c2ccc(F)cc2"}, {"compound_id": 3449687, "pref_name": "2-HYDROXYSWIETENINE", "inchikey": "OKSOKDSKQGUUCI-YXRPLECISA-N", "inchi": "InChI=1S/C32H40O10/c1-8-16(2)41-27(36)24-29(3,4)23(22(34)26(35)39-7)31(6)19-9-11-30(5)20(18(19)14-32(24,38)28(31)37)13-21(33)42-25(30)17-10-12-40-15-17/h8,10,12,14-15,19-20,22-25,34,38H,9,11,13H2,1-7H3/b16-8+/t19-,20-,22+,23-,24-,25-,30+,31+,32+/m0/s1", "smiles": "COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](C(=O)O\\C(=C\\C)\\C)[C@]2(O)C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c5cocc5)[C@@]1(C)C2=O"}, {"compound_id": 3444996, "pref_name": "(E)-3,4-DIBROMO-1-(4-(3-(2,4-DICHLOROPHENYL)ACRYLOYL)PHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "OUKSEBKPXVQOSP-XBXARRHUSA-N", "inchi": "InChI=1S/C19H9Br2Cl2NO3/c20-16-17(21)19(27)24(18(16)26)13-6-2-11(3-7-13)15(25)8-4-10-1-5-12(22)9-14(10)23/h1-9H/b8-4+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc(cc2)N3C(=O)C(=C(Br)C3=O)Br)c(Cl)c1"}, {"compound_id": 3451906, "pref_name": "4-NITRO-N-(3-(4-NITROPHENYL)-5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZO[D]THIAZOL-2-AMINE", "inchikey": "YBQWPYBNCCKGBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12N8O4S/c29-27(30)14-8-6-12(7-9-14)18-23-24-19(13-3-2-10-21-11-13)26(18)25-20-22-17-15(28(31)32)4-1-5-16(17)33-20/h1-11H,(H,22,25)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nnc(c3cccnc3)n2Nc4nc5c(cccc5s4)[N+](=O)[O-]"}, {"compound_id": 3240020, "pref_name": "2-CHLORO-1-NITRO-4-(TRIFLUOROMETHYL)BENZENE", "inchikey": "CZWWSPDHNLAYRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClF3NO2/c8-5-3-4(7(9,10)11)1-2-6(5)12(13)14/h1-3H", "smiles": "O=[N+]([O-])C1=CC=C(C=C1Cl)C(F)(F)F"}, {"compound_id": 3233442, "pref_name": "4-AMINO-6-HYDROXY-2-MERCAPTO-5-NITROSOPYRIMIDINE", "inchikey": "UOWCFGBLAMCSFY-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4N4O2S/c5-2-1(8-10)3(9)7-4(11)6-2/h(H4,5,6,7,9,11)", "smiles": "Nc1nc(S)nc(O)c1N=O"}, {"compound_id": 3215369, "pref_name": "2-CYCLOHEXEN-1-ONE, 3-PHENYL-", "inchikey": "DIELDZAPFMXAHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2", "smiles": "O=C1CCCC(=C1)c1ccccc1"}, {"compound_id": 3214889, "pref_name": "PROPANOIC ACID, 3-HYDROXY-2,2-DIMETHYL-, 2-PHENYLHYDRAZIDE", "inchikey": "PBUJQJNJRMZUQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O2/c1-11(2,8-14)10(15)13-12-9-6-4-3-5-7-9/h3-7,12,14H,8H2,1-2H3,(H,13,15)", "smiles": "CC(C)(CO)C(=O)NNc1ccccc1"}, {"compound_id": 3258282, "pref_name": "BESULPAMIDE", "inchikey": "PNDYDXDNOWKEBO-UHFFFAOYSA-O", "inchi": "InChI=1S/C15H16ClN3O3S/c1-9-6-10(2)19(11(3)7-9)18-15(20)12-4-5-13(16)14(8-12)23(17,21)22/h4-8H,1-3H3,(H2-,17,18,20,21,22)/p+1", "smiles": "Cc1cc(C)[n+]([N-]C(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)c(C)c1"}, {"compound_id": 3451576, "pref_name": "3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-[(2-SULFADIAZINYL)PHENYLAZO]-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "CEIPPYMRXFPKEW-OVVQPSECSA-N", "inchi": "InChI=1S/C21H16N8O3S3/c30-19-18(34-21(33)29(19)12-17-24-15-4-1-2-5-16(15)25-17)27-26-13-6-8-14(9-7-13)35(31,32)28-20-22-10-3-11-23-20/h1-11,26H,12H2,(H,24,25)(H,22,23,28)/b27-18+", "smiles": "O=C1N(Cc2nc3ccccc3[nH]2)C(=S)S/C/1=N/Nc4ccc(cc4)S(=O)(=O)Nc5ncccn5"}, {"compound_id": 3246879, "pref_name": "ACETIC ACID, DIMETHOXY-, METHYL ESTER", "inchikey": "NZTCVGHPDWAALP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O4/c1-7-4(6)5(8-2)9-3/h5H,1-3H3", "smiles": "COC(OC)C(=O)OC"}, {"compound_id": 3246690, "pref_name": "DISODIUM 3-(2-HYDROXYPHENYL)-8-SULPHONATOBENZO[F]QUINOLINE-1-CARBOXYLATE", "inchikey": "UNOJQQHMBPNVTE-UHFFFAOYSA-L", "inchi": "InChI=1/C20H13NO6S.2Na/c22-18-4-2-1-3-14(18)17-10-15(20(23)24)19-13-7-6-12(28(25,26)27)9-11(13)5-8-16(19)21-17;;/h1-10,22H,(H,23,24)(H,25,26,27);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C=1C=C(N=C2C=CC3=CC(=CC=C3C21)S(=O)(=O)[O-])C=4C=CC=CC4O"}, {"compound_id": 3447343, "pref_name": "(2R,2'S,4'AS,5'S,5'S,6'S,7'R,8'R,8'AS)-2',7'-BIS(ACETYLOXY)-5'-(FURAN-3-YL)-8'-HYDROXY-6'-METHYL-OCTAHYDRODISPIRO[OXIRANE-2,1'-NAPHTHALENE-5',3'-OXOLANE]-8'A-YLMETHYL ACETATE", "inchikey": "RIVDPUKWGXSXLB-ZNSFSAQOSA-N", "inchi": "InChI=1S/C26H34O10/c1-14-21(34-16(3)28)22(30)26(13-32-15(2)27)20(6-5-8-24(26)12-33-24)25(14)10-19(18-7-9-31-11-18)36-23(25)35-17(4)29/h7,9,11,14,19-23,30H,5-6,8,10,12-13H2,1-4H3/t14-,19+,20-,21-,22+,23-,24+,25-,26-/m1/s1", "smiles": "C[C@@H]1[C@@H](OC(=O)C)[C@H](O)[C@@]2(COC(=O)C)[C@H](CCC[C@]23CO3)[C@@]14C[C@H](O[C@H]4OC(=O)C)c5cocc5"}, {"compound_id": 3255874, "pref_name": "(1R,2S,5S)-3-MENTHOXY-2-METHYLPROPANE-1,2-DIOL", "inchikey": "XCNCWOPROFTLGU-KBHBFKLGSA-N", "inchi": "InChI=1S/C14H28O3/c1-10(2)12-6-5-11(3)7-13(12)17-9-14(4,16)8-15/h10-13,15-16H,5-9H2,1-4H3/t11-,12+,13?,14?/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)CC1OCC(C)(O)CO"}, {"compound_id": 3255326, "pref_name": "1-CHLORO-1,1-DIFLUOROETHANE", "inchikey": "BHNZEZWIUMJCGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3", "smiles": "CC(F)(F)Cl"}, {"compound_id": 3444776, "pref_name": "2-(3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)-N-PHENETHYLACETAMIDE", "inchikey": "NOAZVORNQDJHOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O2/c1-14-12-15(2)24(21-14)17-8-9-19(26)23(22-17)13-18(25)20-11-10-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,25)", "smiles": "Cc1cc(C)n(n1)C2=NN(CC(=O)NCCc3ccccc3)C(=O)C=C2"}, {"compound_id": 3256903, "pref_name": "2,2'-OXYBISETHYL DIPROPIONATE", "inchikey": "YMMVCTFOVNOGFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O5/c1-3-9(11)14-7-5-13-6-8-15-10(12)4-2/h3-8H2,1-2H3", "smiles": "CCC(=O)OCCOCCOC(=O)CC"}, {"compound_id": 3247150, "pref_name": "7-CHLORO-6-NITROQUINAZOLIN-4(1H)-ONE", "inchikey": "URDYTQYZXZKBQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4ClN3O3/c9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6/h1-3H,(H,10,11,13)", "smiles": "[O-][N+](=O)c1cc2c(cc1Cl)[nH]cnc2=O"}, {"compound_id": 3217265, "pref_name": "1,1-BIS(PHENETHYLOXY)ETHANE", "inchikey": "JBMMTNRBVCXMHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O2/c1-16(19-14-12-17-8-4-2-5-9-17)20-15-13-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3", "smiles": "CC(OCCc1ccccc1)OCCc2ccccc2"}, {"compound_id": 3221493, "pref_name": "5-CHLORO-1-(4-PIPERIDYL)-1H-BENZIMIDAZOL-2(3H)-ONE", "inchikey": "DOAYWDKFDPSTSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)", "smiles": "Clc1cc2c(cc1)n(C1CC[NH2+]CC1)c(=O)[nH]2"}, {"compound_id": 2319598, "pref_name": "CARBACYCLIC PHOSPHATIDIC ACID", "inchikey": "PUPWWTUVIZOPTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-18-21-19-27-28(24,25)20-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(=O)(O)C1"}, {"compound_id": 3261395, "pref_name": "BENZOIC ACID, 4-(ETHYLAMINO)-, ETHYL ESTER", "inchikey": "GDIMKVMLVSCQJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-3-12-10-7-5-9(6-8-10)11(13)14-4-2/h5-8,12H,3-4H2,1-2H3", "smiles": "CCNc1ccc(cc1)C(=O)OCC"}, {"compound_id": 3195334, "pref_name": "2-(4-METHYLPHENYL)-1,3-DIOXAN-5-OL", "inchikey": "IIDQVIGMKXQUDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-8-2-4-9(5-3-8)11-13-6-10(12)7-14-11/h2-5,10-12H,6-7H2,1H3", "smiles": "Cc1ccc(cc1)C2OCC(O)CO2"}, {"compound_id": 3245344, "pref_name": "BENZOIC ACID, 3,4,5-TRIMETHOXY-", "inchikey": "SJSOFNCYXJUNBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)", "smiles": "COc1cc(cc(OC)c1OC)C(O)=O"}, {"compound_id": 3438486, "pref_name": "1-[2-(2-CHLORO(3-QUINOLYL))-5-(4-NITROPHENYL)(1,3,4-OXADIAZOLIN-3-YL)]-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "ABWWSKGZEDOCHF-VGOFMYFVSA-N", "inchi": "InChI=1S/C26H17ClN4O5/c27-24-21(15-18-3-1-2-4-22(18)28-24)26-30(23(33)14-7-16-5-12-20(32)13-6-16)29-25(36-26)17-8-10-19(11-9-17)31(34)35/h1-15,26,32H/b14-7+", "smiles": "Oc1ccc(\\C=C\\C(=O)N2N=C(OC2c3cc4ccccc4nc3Cl)c5ccc(cc5)[N+](=O)[O-])cc1"}, {"compound_id": 3254949, "pref_name": "LIMONI", "inchikey": "KBDSLGBFQAGHBE-MSGMIQHVSA-N", "inchi": "InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1", "smiles": "CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C"}, {"compound_id": 3227218, "pref_name": "BREVIANAMIDE A", "inchikey": "MWOFPQAPILIIPR-DJJZHVJBSA-N", "inchi": "InChI=1S/C21H23N3O3/c1-18(2)14-10-19-8-5-9-24(19)17(27)20(14,23-16(19)26)11-21(18)15(25)12-6-3-4-7-13(12)22-21/h3-4,6-7,14,22H,5,8-11H2,1-2H3,(H,23,26)/t14-,19+,20+,21-/m0/s1", "smiles": "CC1([C@@H]2C[C@@]34CCCN3C(=O)[C@]2(C[C@]15C(=O)C6=CC=CC=C6N5)NC4=O)C"}, {"compound_id": 3251068, "pref_name": "BENZOIC ACID, 4-[(1-OXOHEXYL)OXY]-, 4-HEPTYLPHENYL ESTER", "inchikey": "ZFRGBMGYFWSSJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34O4/c1-3-5-7-8-10-11-21-13-17-24(18-14-21)30-26(28)22-15-19-23(20-16-22)29-25(27)12-9-6-4-2/h13-20H,3-12H2,1-2H3", "smiles": "CCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)CCCCC)cc2)cc1"}, {"compound_id": 3435325, "pref_name": "(2,4-DICHLOROBENZYLIDENE)(3-FLUOROPHENYL)AMINE", "inchikey": "WRGAMGRIAJTGIE-CAOOACKPSA-N", "inchi": "InChI=1S/C13H8Cl2FN/c14-10-5-4-9(13(15)6-10)8-17-12-3-1-2-11(16)7-12/h1-8H/b17-8+", "smiles": "Fc1cccc(c1)\\N=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3199546, "pref_name": "2,2'-[1,4-PHENYLENEBIS(OXY)]DIETHANOL", "inchikey": "WTPYFJNYAMXZJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c11-5-7-13-9-1-2-10(4-3-9)14-8-6-12/h1-4,11-12H,5-8H2", "smiles": "OCCOc1ccc(OCCO)cc1"}, {"compound_id": 3427300, "pref_name": "(2R,3R,4S,5R)-2-[6-(3,4-DICHLORO-BENZYLSULFANYL)-PURIN-9-YL]-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL ", "inchikey": "KHXFQZSRCZLJQI-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H16Cl2N4O4S/c18-9-2-1-8(3-10(9)19)5-28-16-12-15(20-6-21-16)23(7-22-12)17-14(26)13(25)11(4-24)27-17/h1-3,6-7,11,13-14,17,24-26H,4-5H2/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(Cl)c(Cl)c4)ncnc23"}, {"compound_id": 3247418, "pref_name": "1-METHYL-2-OXOPROPYL ISOBUTYRATE", "inchikey": "GHZUTKPCCBPMOD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c1-5(2)8(10)11-7(4)6(3)9/h5,7H,1-4H3", "smiles": "O=C(OC(C(=O)C)C)C(C)C"}, {"compound_id": 3215633, "pref_name": "PHARMAGSID_48509", "inchikey": "KTAULCNFQYFKTN-HSZRJFAPSA-N", "inchi": "InChI=1S/C25H39N3O2/c1-3-14-28(23-6-4-19-5-7-24(30-2)18-21(19)17-23)22-10-15-27(16-11-22)25(29)20-8-12-26-13-9-20/h5,7,18,20,22-23,26H,3-4,6,8-17H2,1-2H3/t23-/m1/s1", "smiles": "CCCN(C1CCN(CC1)C(=O)C2CCNCC2)C3CCC4=C(C3)C=C(C=C4)OC"}, {"compound_id": 3242235, "pref_name": "1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID", "inchikey": "COYPLDIXZODDDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c11-8(12)5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)(H,11,12)", "smiles": "[O-]C(=O)c1ccc2nc[nH]c2c1"}, {"compound_id": 3244694, "pref_name": "6-BROMO-1-METHOXYNAPHTHALENE", "inchikey": "SKRSSNLRBLWLCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9BrO/c1-13-11-4-2-3-8-7-9(12)5-6-10(8)11/h2-7H,1H3", "smiles": "COc1cccc2c1ccc(Br)c2"}, {"compound_id": 3454019, "pref_name": "(R)-ETHYL 2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "JNYFNQWRGSQZQC-SNVBAGLBSA-N", "inchi": "InChI=1S/C16H15Cl2NO4/c1-3-21-16(20)10(2)22-12-4-6-13(7-5-12)23-15-14(18)8-11(17)9-19-15/h4-10H,3H2,1-2H3/t10-/m1/s1", "smiles": "CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 3227744, "pref_name": "METHYL (9Z)-OCTADEC-9-ENOATE", "inchikey": "QYDYPVFESGNLHU-KHPPLWFESA-N", "inchi": "InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OC"}, {"compound_id": 2324008, "pref_name": "MIRICORILANT", "inchikey": "GVVUZBSCYAVFTI-IYARVYRRSA-N", "inchi": "InChI=1S/C24H23F3N2O2/c25-24(26,27)19-8-4-5-15(13-19)14-20-21(28-23(31)29-22(20)30)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-8,13,17-18H,9-12,14H2,(H2,28,29,30,31)/t17-,18-", "smiles": "O=c1[nH]c(=O)c(Cc2cccc(C(F)(F)F)c2)c([C@H]2CC[C@H](c3ccccc3)CC2)[nH]1"}, {"compound_id": 3232984, "pref_name": "5-BROMO-2-IODOPYRIDINE", "inchikey": "HSNBRDZXJMPDGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3BrIN/c6-4-1-2-5(7)8-3-4/h1-3H", "smiles": "Brc1ccc(I)nc1"}, {"compound_id": 3453607, "pref_name": "N-(3-METHYLBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "FQWBQBFMPNHWOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O/c1-9-3-2-4-10(7-9)8-13-11-12-5-6-14-11/h2-4,7H,5-6,8H2,1H3,(H,12,13)", "smiles": "Cc1cccc(CNC2=NCCO2)c1"}, {"compound_id": 3235595, "pref_name": "ACETIC ACID, TRIFLUORO-, 4-NITROPHENYL ESTER", "inchikey": "JFOIBTLTZWOAIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F3NO4/c9-8(10,11)7(13)16-6-3-1-5(2-4-6)12(14)15/h1-4H", "smiles": "[O-][N+](=O)c1ccc(OC(=O)C(F)(F)F)cc1"}, {"compound_id": 2322033, "pref_name": "DIETHANOLAMINE", "inchikey": "ZBCBWPMODOFKDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2", "smiles": "OCCNCCO"}, {"compound_id": 3246048, "pref_name": "DIISOPROPYL FLUOROPHOSPHATE", "inchikey": "MUCZHBLJLSDCSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3", "smiles": "CC(C)OP(=O)(F)OC(C)C"}, {"compound_id": 3256387, "pref_name": "1,4-DIBROMO-1,1,2,2-TETRAFLUOROBUTANE", "inchikey": "ASHCDEYFCNWSTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Br2F4/c5-2-1-3(7,8)4(6,9)10/h1-2H2", "smiles": "FC(F)(Br)C(F)(F)CCBr"}, {"compound_id": 3226818, "pref_name": "ALCAR", "inchikey": "RDHQFKQIGNGIED-MRVPVSSYSA-O", "inchi": "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1", "smiles": "CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C"}, {"compound_id": 3250228, "pref_name": "HEXANOIC ACID, 2-ETHYL-, ETHYL ESTER", "inchikey": "YXAGIRHBJJLWHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-4-7-8-9(5-2)10(11)12-6-3/h9H,4-8H2,1-3H3", "smiles": "CCCCC(CC)C(=O)OCC"}, {"compound_id": 3257326, "pref_name": "1-ISOBUTOXYPROPAN-2-OL", "inchikey": "MWGRRMQNSQNFID-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O2/c1-6(2)4-9-5-7(3)8/h6-8H,4-5H2,1-3H3", "smiles": "CC(C)COCC(C)O"}, {"compound_id": 3226340, "pref_name": "2,2,4-TRIMETHYLPENTAN-3-OL", "inchikey": "AXINNNJHLJWMTC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-6(2)7(9)8(3,4)5/h6-7,9H,1-5H3", "smiles": "OC(C(C)C)C(C)(C)C"}, {"compound_id": 3193075, "pref_name": "1-(BROMOMETHYL)-2-CHLORO-4-NITROBENZENE", "inchikey": "MBLOVZIAFQVXIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrClNO2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4H2", "smiles": "[O-][N+](=O)c1cc(Cl)c(CBr)cc1"}, {"compound_id": 3222839, "pref_name": "2,5-DIFLUOROBENZYLAMINE", "inchikey": "GDFBHCMFIUBEQT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7F2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4,10H2", "smiles": "FC1=CC=C(F)C(=C1)CN"}, {"compound_id": 3219807, "pref_name": "2-MERCAPTO-4-HEPTANOL", "inchikey": "WCMYMGMOAOAROK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16OS/c1-3-4-7(8)5-6(2)9/h6-9H,3-5H2,1-2H3", "smiles": "CCCC(O)CC(C)S"}, {"compound_id": 3432263, "pref_name": "4-NITROBENZOYL CHLORIDE", "inchikey": "SKDHHIUENRGTHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)Cl"}, {"compound_id": 3198960, "pref_name": "NAPHTHENS\u00c3\u00a4UREN", "inchikey": "WVRFSLWCFASCIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-8-3-4-9(7-8)5-6-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)", "smiles": "CCC1CCC(CCC(O)=O)C1"}, {"compound_id": 3207894, "pref_name": "4-HYDROXYCYCLOPENTA[DEF]CHRYSENE", "inchikey": "GESJVEUWYDSOMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O/c20-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(19)18(14)17(11)15/h1-10,19-20H", "smiles": "c1ccc2c(c1)cc1c3c2ccc2cccc(c32)C1O"}, {"compound_id": 3244640, "pref_name": "2,2-DICHLORO-3',3'-DIMETHYLSPIRO[CYCLOPROPANE-1,2'-NORBORNANE], STEREOISOMER", "inchikey": "CGWZJKHGFXYCCI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16Cl2/c1-9(2)7-3-4-8(5-7)10(9)6-11(10,12)13/h7-8H,3-6H2,1-2H3", "smiles": "ClC1(Cl)CC21C3CCC(C3)C2(C)C"}, {"compound_id": 3252722, "pref_name": "1-(P-CHLOROPHENYL)CYCLOBUTANECARBOXYLIC ACID", "inchikey": "XYSRHOKREWGGFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClO2/c12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11/h2-5H,1,6-7H2,(H,13,14)", "smiles": "[O-]C(=O)C1(CCC1)c1ccc(Cl)cc1"}, {"compound_id": 3218912, "pref_name": "2-CHLORO-4'-FLUOROBENZOPHENONE", "inchikey": "DODIKYQYCCFWRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8ClFO/c14-12-4-2-1-3-11(12)13(16)9-5-7-10(15)8-6-9/h1-8H", "smiles": "O=C(C1=CC=C(F)C=C1)C=2C=CC=CC2Cl"}, {"compound_id": 3448192, "pref_name": "N-(4-BROMOBENZYL)-4-(FLUOROMETHYL)-6-METHYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "PISLKSRUCVWVIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12BrFN4/c1-8-16-11(6-14)18-12(17-8)15-7-9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3,(H,15,16,17,18)", "smiles": "Cc1nc(CF)nc(NCc2ccc(Br)cc2)n1"}, {"compound_id": 3216553, "pref_name": "METHYL PARATHION", "inchikey": "RLBIQVVOMOPOHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3", "smiles": "COP(=S)(OC)Oc1ccc(cc1)N(=O)=O"}, {"compound_id": 3226299, "pref_name": "BENZOYL CHLORIDE, 4-METHOXY-", "inchikey": "MXMOTZIXVICDSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3", "smiles": "COc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3214322, "pref_name": "1,4,7,10-TETRAOXA-13-AZACYCLOPENTADECANE", "inchikey": "BJUOQSZSDIHZNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO4/c1-3-12-5-7-14-9-10-15-8-6-13-4-2-11-1/h11H,1-10H2", "smiles": "C1COCCOCCOCCOCC[NH2+]1"}, {"compound_id": 3256563, "pref_name": "FNO", "inchikey": "MJNAIAPNXYJWCT-UHFFFAOYSA-N", "smiles": "CC1=CC(=CC=C1[N+](=O)[O-])OP(=O)(OC)OC"}, {"compound_id": 3205128, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-PENTADECAOXAHEPTAPENTACONTAN-1-OL", "inchikey": "VFZBRAARIDAFGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H86O16/c1-2-3-4-5-6-7-8-9-10-11-13-44-15-17-46-19-21-48-23-25-50-27-29-52-31-33-54-35-37-56-39-41-58-42-40-57-38-36-55-34-32-53-30-28-51-26-24-49-22-20-47-18-16-45-14-12-43/h43H,2-42H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3247359, "pref_name": "2-PYRROLIDINONE, 1-HEXYL-", "inchikey": "BAWUFGWWCWMUNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO/c1-2-3-4-5-8-11-9-6-7-10(11)12/h2-9H2,1H3", "smiles": "CCCCCCN1CCCC1=O"}, {"compound_id": 3248558, "pref_name": "MEFENOREX", "inchikey": "XXVROGAVTTXONC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3", "smiles": "CC(Cc1ccccc1)NCCCCl"}, {"compound_id": 3223286, "pref_name": "HALOXAZOLAM", "inchikey": "XDKCGKQHVBOOHC-QGZVFWFLSA-N", "inchi": "InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/t17-/m1/s1", "smiles": "O=C1CN2CCO[C@]2(c2ccccc2F)c2cc(Br)ccc2N1"}, {"compound_id": 2127843, "pref_name": "PIPAMPERONE", "inchikey": "AXKPFOAXAHJUAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)", "smiles": "NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1"}, {"compound_id": 3458756, "pref_name": "3-METHYL-9-METHOXY-5-(4-CHLOROPHENYL)-2-(2-METHOXYPHENYL)-PYRIMIDO[4,5-C]-QUINOLIN-1(2H)-ONE", "inchikey": "PZTWPEZYMXXKMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20ClN3O3/c1-15-28-25-23(26(31)30(15)21-6-4-5-7-22(21)33-3)19-14-18(32-2)12-13-20(19)29-24(25)16-8-10-17(27)11-9-16/h4-14H,1-3H3", "smiles": "COc1ccc2nc(c3ccc(Cl)cc3)c4N=C(C)N(C(=O)c4c2c1)c5ccccc5OC"}, {"compound_id": 3455711, "pref_name": "3-BROMO-N-(4-CHLORO-2-METHYL-6-(1-(N-METHYLSULFAMIMIDOYL)PROPAN-2-YLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "FGINOQHLEYIXDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22BrCl2N7O3S/c1-11-7-13(23)8-14(20(32)28-12(2)10-35(25,34)26-3)18(11)29-21(33)16-9-17(22)30-31(16)19-15(24)5-4-6-27-19/h4-9,12H,10H2,1-3H3,(H,28,32)(H,29,33)(H2,25,26,34)", "smiles": "CNS(=N)(=O)CC(C)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl"}, {"compound_id": 3255454, "pref_name": "N'-BENZENESULPHONO-N-NICOTINOHYDRAZIDE", "inchikey": "LJMCUUNDKMWSJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O3S/c16-12(10-5-4-8-13-9-10)14-15-19(17,18)11-6-2-1-3-7-11/h1-9,15H,(H,14,16)", "smiles": "O=C(NNS(=O)(=O)c1ccccc1)c1cccnc1"}, {"compound_id": 3255637, "pref_name": "ETHYLGLUTATHIONE", "inchikey": "HMFDVPSBWOHOAP-YUMQZZPRSA-N", "inchi": "InChI=1S/C12H21N3O6S/c1-2-22-6-8(11(19)14-5-10(17)18)15-9(16)4-3-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,8-/m0/s1", "smiles": "CCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O"}, {"compound_id": 3450600, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)-6-PROPYLPHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "LQNLLNBSZVYYHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21F2N3O5S/c1-4-6-10-7-5-8-11(14(10)22-28(24,25)17(18)19)15(23)16-20-12(26-2)9-13(21-16)27-3/h5,7-9,15,17,22-23H,4,6H2,1-3H3", "smiles": "CCCc1cccc(C(O)c2nc(OC)cc(OC)n2)c1NS(=O)(=O)C(F)F"}, {"compound_id": 3209518, "pref_name": "L-2-AMINO-4-METHYLTHIOBUTAN-1-OL", "inchikey": "MIQJGZAEWQQAPN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3", "smiles": "OCC(N)CCSC"}, {"compound_id": 3437898, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-3-(2,5-DICHLOROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "OYBNYLTUKRPSPQ-ULIFNZDWSA-N", "inchi": "InChI=1S/C28H23Cl3N4O2/c1-37-22-10-7-18(8-11-22)23-17-26(34-13-2-3-14-34)35(21-6-4-5-19(29)15-21)28(36)27(23)33-32-25-16-20(30)9-12-24(25)31/h4-12,15-17H,2-3,13-14H2,1H3/b33-32+", "smiles": "COc1ccc(cc1)C2=C(N=Nc3cc(Cl)ccc3Cl)C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3454575, "pref_name": "CYCLODODECYLOXYMETHYL(2-HYDROXYETHYL)DIMETHYLAMMONIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "DQODLRUHUYDFSS-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H36NO2.C8H6Cl2O3/c1-18(2,14-15-19)16-20-17-12-10-8-6-4-3-5-7-9-11-13-17;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h17,19H,3-16H2,1-2H3;1-3H,4H2,(H,11,12)/q+1;/p-1", "smiles": "C[N+](C)(CCO)COC1CCCCCCCCCCC1.[O-]C(=O)COc2ccc(Cl)cc2Cl"}, {"compound_id": 3433134, "pref_name": "N-(1-(3-CHLOROPHENYL)-2-(CYCLOHEXYLAMINO)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "NNOVHDRCQKCFHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClFN4O2S/c1-15-11-12-20(14-21(15)27)31(25(33)23-16(2)29-30-34-23)22(17-7-6-8-18(26)13-17)24(32)28-19-9-4-3-5-10-19/h6-8,11-14,19,22H,3-5,9-10H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3cccc(Cl)c3)C(=O)c4snnc4C"}, {"compound_id": 3451014, "pref_name": "N-BUTYLRYANODINE", "inchikey": "PHNJCRODANVSRH-AIVVSLIQSA-N", "inchi": "InChI=1S/C29H43NO9/c1-7-8-13-30-14-9-10-18(30)20(32)38-21-26(35,16(2)3)23(6)25(34)15-22(5)24(33)12-11-17(4)19(31)28(24,39-25)29(23,37)27(21,22)36/h9-10,14,16-17,19,21,31,33-37H,7-8,11-13,15H2,1-6H3/t17-,19+,21+,22-,23-,24-,25-,26+,27+,28+,29+/m0/s1", "smiles": "CCCCn1cccc1C(=O)O[C@@H]2[C@](O)(C(C)C)[C@]3(C)[C@]4(O)C[C@@]5(C)[C@@]6(O)CC[C@H](C)[C@@H](O)[C@]6(O4)[C@]3(O)[C@@]25O"}, {"compound_id": 3207164, "pref_name": "CAREBASTINE", "inchikey": "XGHOVGYJHWQGCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)", "smiles": "CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4"}, {"compound_id": 3216040, "pref_name": "O1-METHYL-GLUCOSE", "inchikey": "HOVAGTYPODGVJG-XUUWZHRGSA-N", "inchi": "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1", "smiles": "CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3451430, "pref_name": "4,4'-(5-(OCTYLOXY)-1,3-PHENYLENE)BIS(3,5-DIMETHYL-1-(4-NITROPHENYL)-PYRAZOLE)", "inchikey": "VGIMYCMAYPOKBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H40N6O5/c1-6-7-8-9-10-11-20-47-34-22-28(35-24(2)37-39(26(35)4)30-12-16-32(17-13-30)41(43)44)21-29(23-34)36-25(3)38-40(27(36)5)31-14-18-33(19-15-31)42(45)46/h12-19,21-23H,6-11,20H2,1-5H3", "smiles": "CCCCCCCCOc1cc(cc(c1)c2c(C)nn(c2C)c3ccc(cc3)[N+](=O)[O-])c4c(C)nn(c4C)c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3457612, "pref_name": "ACONITANE-4,8,9-TRIOL,20-ETHYL-1,14,16-TRIMETHOXY-4-(2-ACETYLAMINO)BENZOATE)(1-ALPHA,14-ALPHA,16-BETA)", "inchikey": "NWBWCXBPKTTZNQ-MUVXNFNYSA-N", "inchi": "InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]2C[C@H](C13)[C@@]5(O)C[C@H](OC)[C@H]6C[C@@H]4[C@]5(O)[C@H]6OC)OC(=O)c7ccccc7NC(=O)C"}, {"compound_id": 3219181, "pref_name": "CHALCOGRAN", "inchikey": "DCWKALWZHORJAO-DTWKUNHWSA-N", "smiles": "CC[C@H]1CC[C@@]2(CCCO2)O1"}, {"compound_id": 3252571, "pref_name": "NICOTINE MET 17-357", "inchikey": "OJMICLHZCAXSIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25ClN2O7/c1-19(17,7-3-5-10(19)9(8-20)4-2-6-18)15-13(23)11(21)12(22)14(26-15)16(24)25/h2,4,6,8,10-15,21-23H,3,5,7,18H2,1H3,(H,24,25)", "smiles": "N1(C2C(C(C(C(O2)C(O)=O)O)O)O)(C(C(C=O)=CC=CN)CCC1)(Cl)C"}, {"compound_id": 3236635, "pref_name": "1-ETHYL HYDROGEN 2-(PHENYLHYDRAZONO)HEPTANE-1,7-DIOATE", "inchikey": "HDQLUPPPXZOZBA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20N2O4/c1-2-21-15(20)13(10-6-7-11-14(18)19)17-16-12-8-4-3-5-9-12/h3-5,8-9,16H,2,6-7,10-11H2,1H3,(H,18,19)", "smiles": "O=C(O)CCCCC(=NNC=1C=CC=CC1)C(=O)OCC"}, {"compound_id": 2319446, "pref_name": "LOMEFLOXACIN", "inchikey": "ZEKZLJVOYLTDKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)", "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21"}, {"compound_id": 3457471, "pref_name": "1-BIPHENYL-3-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "MDLPRFCPQXSMDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H29N9O2S/c1-41-14-16-42(17-15-41)29-19-27-26(31(36-21-35-27)45-33-40-39-30(44-33)24-8-5-13-34-20-24)18-28(29)38-32(43)37-25-11-9-23(10-12-25)22-6-3-2-4-7-22/h2-13,18-21H,14-17H2,1H3,(H2,37,38,43)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=O)Nc6ccc(cc6)c7ccccc7"}, {"compound_id": 3428331, "pref_name": "5-(4-(2-(1-(PYRIDIN-2-YL)ETHYLIDENEAMINOOXY)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "SJHFVTKSHKPNHU-LPYMAVHISA-N", "inchi": "InChI=1S/C19H19N3O4S/c1-13(16-4-2-3-9-20-16)22-26-11-10-25-15-7-5-14(6-8-15)12-17-18(23)21-19(24)27-17/h2-9,17H,10-12H2,1H3,(H,21,23,24)/b22-13+", "smiles": "C\\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\\c3ccccn3"}, {"compound_id": 3249101, "pref_name": "8-NONEN-2-ONE", "inchikey": "OIFXLYCBBBXCIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h3H,1,4-8H2,2H3", "smiles": "CC(=O)CCCCCC=C"}, {"compound_id": 3244559, "pref_name": "PROPANAL", "inchikey": "NBBJYMSMWIIQGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3", "smiles": "CCC=O"}, {"compound_id": 3212280, "pref_name": "SYMCLOSENE", "inchikey": "YRIZYWQGELRKNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11", "smiles": "Cln1c(=O)n(Cl)c(=O)n(Cl)c1=O"}, {"compound_id": 3235510, "pref_name": "3,6,9,12,15,18,21,24,27-NONAOXAHEPTATRIACONTAN-1-OL", "inchikey": "MEPDRUVBZDYVEU-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3253195, "pref_name": "SPIROMESIFEN", "inchikey": "GOLXNESZZPUPJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1"}, {"compound_id": 3255148, "pref_name": "ETHYL 2-AMINO-4,5,6,7-TETRAHYDROBENZO(B)THIOPHENE-3-CARBOXYLATE", "inchikey": "CDYVTVLXEWMCHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3", "smiles": "CCOC(=O)c1c(N)sc2c1CCCC2"}, {"compound_id": 3211391, "pref_name": "TRISODIUM 3-[[4-[[4-CHLORO-6-[PHENYL(SULPHONATOMETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-5-METHOXY-O-TOLYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "HHEHNPKXBAGJBB-UHFFFAOYSA-K", "inchi": "InChI=1/C28H24ClN7O10S3.3Na/c1-16-11-22(30-27-31-26(29)32-28(33-27)36(15-47(37,38)39)18-7-4-3-5-8-18)23(46-2)14-21(16)35-34-17-12-20-19(25(13-17)49(43,44)45)9-6-10-24(20)48(40,41)42;;;/h3-14H,15H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,30,31,32,33);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC(N=NC=3C=C(OC)C(=CC3C)NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)CS(=O)(=O)[O-])=CC2S(=O)(=O)[O-]"}, {"compound_id": 3252291, "pref_name": "3-METHOXYBUTYRIC ACID", "inchikey": "MXJDPWXQIVDAPH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O3/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)", "smiles": "O=C(O)CC(OC)C"}, {"compound_id": 3256724, "pref_name": "1-METHYL-3-PHENYLALLYL ISOBUTYRATE", "inchikey": "BHCGJQKEBIOEQX-MDZDMXLPSA-N", "inchi": "InChI=1/C14H18O2/c1-11(2)14(15)16-12(3)9-10-13-7-5-4-6-8-13/h4-12H,1-3H3", "smiles": "O=C(OC(C=CC=1C=CC=CC1)C)C(C)C"}, {"compound_id": 3196857, "pref_name": "5-((2-AMINOPHENYL)METHYL)-2-METHYLBENZENE-1,3-DIAMINE", "inchikey": "RTVGTDHWAYGHNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3/c1-9-13(16)7-10(8-14(9)17)6-11-4-2-3-5-12(11)15/h2-5,7-8H,6,15-17H2,1H3", "smiles": "Cc1c(N)cc(Cc2c(N)cccc2)cc1N"}, {"compound_id": 3210937, "pref_name": "BIS(A-CHLOROTOLYL) ETHER", "inchikey": "REXQTRHCVRPOMB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12Cl2O/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2", "smiles": "ClC1=CC=C(C=C1)COCC2=CC=C(Cl)C=C2"}, {"compound_id": 3225082, "pref_name": "N-ISOPENTYLIDENE ISOPENTYLAMINE", "inchikey": "WYNULUURQZBBSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N/c1-9(2)5-7-11-8-6-10(3)4/h7,9-10H,5-6,8H2,1-4H3", "smiles": "CC(C)CCN=CCC(C)C"}, {"compound_id": 3208463, "pref_name": "GENISTIN", "inchikey": "ZCOLJUOHXJRHDI-CMWLGVBASA-N", "inchi": "InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1", "smiles": "OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3451010, "pref_name": "10-ACETYLRYANODINE", "inchikey": "SIFPVNXOZYSVDL-YKLOVOIQSA-N", "inchi": "InChI=1S/C27H37NO10/c1-13(2)24(33)19(37-18(30)16-8-7-11-28-16)25(34)20(5)12-23(32)21(24,6)27(25,35)26(38-23)17(36-15(4)29)14(3)9-10-22(20,26)31/h7-8,11,13-14,17,19,28,31-35H,9-10,12H2,1-6H3/t14-,17+,19+,20-,21-,22-,23-,24+,25+,26+,27+/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](OC(=O)C)[C@@H](C)CC[C@]46O)[C@@]3(O)[C@]15C"}, {"compound_id": 3451418, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-[(2-FLUOROPHENYL)METHYLENE]PROPANEHYDRAZIDE", "inchikey": "DZKRCUUTTMWKSW-AFUMVMLFSA-N", "inchi": "InChI=1S/C22H18F2N2O/c1-15(22(27)26-25-14-18-9-5-6-10-20(18)23)17-11-12-19(21(24)13-17)16-7-3-2-4-8-16/h2-15H,1H3,(H,26,27)/b25-14+", "smiles": "CC(C(=O)N\\N=C\\c1ccccc1F)c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3446605, "pref_name": "N-ACETYL-3-TERT-BUTYL-N-(4-(4-CYANOPHENOXY)BENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "PPBVRMJMLDXCDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N4O3/c1-17(30)29(24(31)22-14-23(25(2,3)4)27-28(22)5)16-19-8-12-21(13-9-19)32-20-10-6-18(15-26)7-11-20/h6-14H,16H2,1-5H3", "smiles": "CC(=O)N(Cc1ccc(Oc2ccc(cc2)C#N)cc1)C(=O)c3cc(nn3C)C(C)(C)C"}, {"compound_id": 3232628, "pref_name": "3,5-BIS(TERT-BUTYL)TOLUENE", "inchikey": "WIXDSJRJFDWTNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7/h8-10H,1-7H3", "smiles": "Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3202420, "pref_name": "RHODEXIN A", "inchikey": "HFMLTKBZNAPPNY-CEKKCSHUSA-N", "inchi": "InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16+,17-,18+,19+,20+,22+,23-,24+,25+,26-,27-,28+,29-/m0/s1", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O"}, {"compound_id": 3234572, "pref_name": "1,3-DIOXANE, 2,5,5-TRIMETHYL-2-PENTYL-", "inchikey": "KZEIODCBVDXZSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-5-6-7-8-12(4)13-9-11(2,3)10-14-12/h5-10H2,1-4H3", "smiles": "CCCCCC1(C)OCC(C)(C)CO1"}, {"compound_id": 3432963, "pref_name": "2,3,2',4'-TETRAHYDROXYCHALCONE", "inchikey": "IUKUGGBBLOTFNV-QPJJXVBHSA-N", "inchi": "InChI=1S/C15H12O5/c16-10-5-6-11(14(19)8-10)12(17)7-4-9-2-1-3-13(18)15(9)20/h1-8,16,18-20H/b7-4+", "smiles": "Oc1ccc(C(=O)\\C=C\\c2cccc(O)c2O)c(O)c1"}, {"compound_id": 3206557, "pref_name": "10:2 FLUOROTELOMER ALCOHOL", "inchikey": "FLXYIZWPNQYPIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5F21O/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h34H,1-2H2", "smiles": "OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3459303, "pref_name": "(E)-N'-(3-FLUOROBENZYLIDENE)-2-((4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETOHYDRAZIDE", "inchikey": "FTAMXGFCKLYOAI-AFUMVMLFSA-N", "inchi": "InChI=1S/C22H17FN6OS/c23-18-6-4-5-16(13-18)14-25-26-20(30)15-31-22-28-27-21(17-9-11-24-12-10-17)29(22)19-7-2-1-3-8-19/h1-14H,15H2,(H,26,30)/b25-14+", "smiles": "Fc1cccc(\\C=N\\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)c1"}, {"compound_id": 3457453, "pref_name": "1-CYCLOHEXYL-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "DFQZOPSNJSRJMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N7O2S/c30-21(26-15-6-2-1-3-7-15)27-16-8-9-18-17(11-16)20(25-13-24-18)32-22-29-28-19(31-22)14-5-4-10-23-12-14/h4-5,8-13,15H,1-3,6-7H2,(H2,26,27,30)", "smiles": "O=C(NC1CCCCC1)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2"}, {"compound_id": 3448197, "pref_name": "N-(3-CHLOROBENZYL)-4-(DIFLUOROMETHYL)-6-METHYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "NZDWWOXGCFBRDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClF2N4/c1-7-17-11(10(14)15)19-12(18-7)16-6-8-3-2-4-9(13)5-8/h2-5,10H,6H2,1H3,(H,16,17,18,19)", "smiles": "Cc1nc(NCc2cccc(Cl)c2)nc(n1)C(F)F"}, {"compound_id": 3447998, "pref_name": "2,2-DICHLORO-N-(2-(5-CHLOROTHIOPHEN-3-YL)ETHYL)-3,3-DIMETHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "SKCBWGQAPLHFDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14Cl3NOS/c1-11(2)9(12(11,14)15)10(17)16-4-3-7-5-8(13)18-6-7/h5-6,9H,3-4H2,1-2H3,(H,16,17)", "smiles": "CC1(C)C(C(=O)NCCc2csc(Cl)c2)C1(Cl)Cl"}, {"compound_id": 3232841, "pref_name": "INDAN-1,2,3-TRIONE", "inchikey": "WVZWEMOFSIEEMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4O3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-4H", "smiles": "O=c1c(=O)c2c(cccc2)c1=O"}, {"compound_id": 3201554, "pref_name": "2-(4-NEOPENTYLPHENOXY)ANILINE", "inchikey": "OJQBKBWOUORGAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO/c1-17(2,3)12-13-8-10-14(11-9-13)19-16-7-5-4-6-15(16)18/h4-11H,12,18H2,1-3H3", "smiles": "CC(C)(C)Cc1ccc(Oc2c(N)cccc2)cc1"}, {"compound_id": 3224682, "pref_name": "ETHYL L-TYROSINATE HYDROCHLORIDE", "inchikey": "BQULAXAVRFIAHN-PPHPATTJSA-N", "inchi": "InChI=1/C11H15NO3.ClH/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8;/h3-6,10,13H,2,7,12H2,1H3;1H", "smiles": "Cl.CCOC(=O)[C@@H](N)Cc1ccc(O)cc1"}, {"compound_id": 3208989, "pref_name": "2-OCTENEDIOIC ACID", "inchikey": "BNTPVRGYUHJFHN-HYXAFXHYSA-N", "inchi": "InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3-", "smiles": "OC(=O)CCCCC=C/C(O)=O"}, {"compound_id": 3221355, "pref_name": "BICUCULLINE", "inchikey": "IYGYMKDQCDOMRE-ZWKOTPCHSA-N", "inchi": "InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1", "smiles": "CN1CCc2cc3c(OCO3)cc2[C@H]1[C@@H]1OC(=O)c2c3OCOc3ccc12"}, {"compound_id": 3214631, "pref_name": "CHROMENO(3,4-B)(1,4)BENZOTHIAZIN-6(12H)-ONE", "inchikey": "BUPPVTUKPWAYCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9NO2S/c17-15-14-13(9-5-1-3-7-11(9)18-15)16-10-6-2-4-8-12(10)19-14/h1-8,16H", "smiles": "C1=CC=C2C(=C1)C3=C(C(=O)O2)SC4=CC=CC=C4N3"}, {"compound_id": 3433885, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(4-METHYL-BENZYLIDENE)-HYDRAZIDE", "inchikey": "GMQJWFFWISGFSQ-SRZZPIQSSA-N", "inchi": "InChI=1S/C20H20N4O2/c1-4-24-12-17(18(25)16-10-7-14(3)22-19(16)24)20(26)23-21-11-15-8-5-13(2)6-9-15/h5-12H,4H2,1-3H3,(H,23,26)/b21-11+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccc(C)cc2)C(=O)c3ccc(C)nc13"}, {"compound_id": 3216543, "pref_name": "N-(1-METHYLPIPERIDIN-4-YLIDENE)ACETOHYDRAZIDE", "inchikey": "FIIVJDIEDSXVNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N3O/c1-7(12)9-10-8-3-5-11(2)6-4-8/h3-6H2,1-2H3,(H,9,12)", "smiles": "CN1CCC(=NNC(=O)C)CC1"}, {"compound_id": 3447920, "pref_name": "3-TERT-BUTYL-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-N-ISOBUTYRYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "FCHJKWVRBSONMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H39N3O4/c1-9-32-14-12-20-10-11-22(19(4)16-20)33-15-13-29(24(30)18(2)3)25(31)21-17-23(26(5,6)7)27-28(21)8/h10-11,16-18H,9,12-15H2,1-8H3", "smiles": "CCOCCc1ccc(OCCN(C(=O)C(C)C)C(=O)c2cc(nn2C)C(C)(C)C)c(C)c1"}, {"compound_id": 3223762, "pref_name": "1-PIPERIDINEETHANOL", "inchikey": "KZTWONRVIPPDKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO/c9-7-6-8-4-2-1-3-5-8/h9H,1-7H2", "smiles": "OCCN1CCCCC1"}, {"compound_id": 3216850, "pref_name": "SACCHARIN N-(2-ACETIC ACID METHYL ESTER)", "inchikey": "YWLDQSMTDJWJCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO5S/c1-16-9(12)6-11-10(13)7-4-2-3-5-8(7)17(11,14)15/h2-5H,6H2,1H3", "smiles": "COC(=O)CN1C(=O)c2c(cccc2)S1(=O)=O"}, {"compound_id": 3193234, "pref_name": "4,4'-BIS[[4-[(2-HYDROXYETHYL)AMINO]-6-(M-SULFOANILINO)-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULFONIC ACID", "inchikey": "BCSZQTDMXPAYQX-BQYQJAHWSA-N", "inchi": "InChI=1S/C36H36N12O14S4/c49-15-13-37-31-43-33(39-23-3-1-5-27(17-23)63(51,52)53)47-35(45-31)41-25-11-9-21(29(19-25)65(57,58)59)7-8-22-10-12-26(20-30(22)66(60,61)62)42-36-46-32(38-14-16-50)44-34(48-36)40-24-4-2-6-28(18-24)64(54,55)56/h1-12,17-20,49-50H,13-16H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/b8-7+", "smiles": "OCCNc1nc(Nc2cccc(c2)S(O)(=O)=O)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCO)nc(Nc5cccc(c5)S(O)(=O)=O)n4)cc3S(O)(=O)=O)c(c2)S(O)(=O)=O)n1"}, {"compound_id": 3193292, "pref_name": "1-[3-ALLYLOXY-2-HYDROXYPROPYL]BIGUANIDE", "inchikey": "VTWUCRFLFLPRAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N5O2/c1-2-3-15-5-6(14)4-12-8(11)13-7(9)10/h2,6,14H,1,3-5H2,(H6,9,10,11,12,13)", "smiles": "NC(N)=NC(N)=NCC(O)COCC=C"}, {"compound_id": 3442666, "pref_name": "(E)-3-(3,4-DIMETHOXYPHENYL)-1-(6-HYDROXYBENZOFURAN-5-YL)PROP-2-EN-1-ONE", "inchikey": "QIHACMVQZJWATD-HWKANZROSA-N", "inchi": "InChI=1S/C19H16O5/c1-22-17-6-4-12(9-19(17)23-2)3-5-15(20)14-10-13-7-8-24-18(13)11-16(14)21/h3-11,21H,1-2H3/b5-3+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc3ccoc3cc2O)cc1OC"}, {"compound_id": 3235298, "pref_name": "ETHYL FURAN-3-PROPIONATE", "inchikey": "MGBZGBGWTZISIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-2-12-9(10)4-3-8-5-6-11-7-8/h5-7H,2-4H2,1H3", "smiles": "CCOC(=O)CCc1cocc1"}, {"compound_id": 3456883, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-PROPYLBENZOIC ACID", "inchikey": "CUNMYSKHQSCUIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O5/c1-4-6-10-7-5-8-11(14(10)15(19)20)23-16-17-12(21-2)9-13(18-16)22-3/h5,7-9H,4,6H2,1-3H3,(H,19,20)", "smiles": "CCCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O"}, {"compound_id": 3246685, "pref_name": "4-(M-HYDROXYPHENYL)-4-PHENYLPERHYDROIMIDAZOLE-2,5-DIONE", "inchikey": "FSPRLRPJSPWQNC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12N2O3/c18-12-8-4-7-11(9-12)15(10-5-2-1-3-6-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)", "smiles": "O=C1NC(=O)C(N1)(C=2C=CC=CC2)C=3C=CC=C(O)C3"}, {"compound_id": 3208622, "pref_name": "3-AMINO-4-HYDROXYBENZOIC ACID", "inchikey": "MRBKRZAPGUCWOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)", "smiles": "Nc1c(O)ccc(c1)C(=O)O"}, {"compound_id": 3212166, "pref_name": "2-[BIS(3,5-DIBROMO-4-HYDROXYPHENYL)HYDROXYMETHYL]BENZENESULPHONIC ACID", "inchikey": "MKXKLZXWKMTVLR-UHFFFAOYSA-N", "inchi": "InChI=1/C19H12Br4O6S/c20-12-5-9(6-13(21)17(12)24)19(26,10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)30(27,28)29/h1-8,24-26H,(H,27,28,29)", "smiles": "O=S(=O)(O)C=1C=CC=CC1C(O)(C2=CC(Br)=C(O)C(Br)=C2)C3=CC(Br)=C(O)C(Br)=C3"}, {"compound_id": 3428303, "pref_name": "2-(2-METHYLBENZYL)NAPHTHALEN-1-OL ", "inchikey": "CFDYAGKMKWEKLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O/c1-13-6-2-3-8-15(13)12-16-11-10-14-7-4-5-9-17(14)18(16)19/h2-11,19H,12H2,1H3", "smiles": "Cc1ccccc1Cc2ccc3ccccc3c2O"}, {"compound_id": 3230873, "pref_name": "N-DESMETHYLIMATINIB", "inchikey": "BQQYXPHRXIZMDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)", "smiles": "Cc1ccc(cc1Nc1nccc(c2cccnc2)n1)NC(=O)c1ccc(cc1)CN1CCNCC1"}, {"compound_id": 2124043, "pref_name": "FLUVASTATIN SODIUM", "inchikey": "ZGGHKIMDNBDHJB-CALJPSDSSA-M", "inchi": "InChI=1S/C24H26FNO4.Na/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);/q;+1/p-1/b12-11+;", "smiles": "CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]"}, {"compound_id": 3204361, "pref_name": "BENZOIC ACID, 2-HYDROXY-4-NITRO-", "inchikey": "UKWUOTZGXIZAJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)", "smiles": "OC(=O)c1ccc(cc1O)[N+](=O)[O-]"}, {"compound_id": 3214492, "pref_name": "STILBENE-4,4'-DIYL DIACETATE", "inchikey": "PJNPBRIHJXMRDS-ONEGZZNKSA-N", "inchi": "InChI=1/C18H16O4/c1-13(19)21-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)22-14(2)20/h3-12H,1-2H3", "smiles": "O=C(OC1=CC=C(C=C1)C=CC2=CC=C(OC(=O)C)C=C2)C"}, {"compound_id": 3427637, "pref_name": "{1-[(S)-4-(BENZENESULFONYL-METHYL-AMINO)-3-PHENYL-BUTYL]-PIPERIDIN-4-YL}-ETHYL-CARBAMIC ACID PHENYL ESTER ", "inchikey": "IEWHJUCUTWJJSZ-HHHXNRCGSA-N", "inchi": "InChI=1S/C31H39N3O4S/c1-3-34(31(35)38-29-15-9-5-10-16-29)28-20-23-33(24-21-28)22-19-27(26-13-7-4-8-14-26)25-32(2)39(36,37)30-17-11-6-12-18-30/h4-18,27-28H,3,19-25H2,1-2H3/t27-/m1/s1", "smiles": "CCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)Oc4ccccc4"}, {"compound_id": 3446159, "pref_name": "2-(1-METHYL BUTYLIDENE-HYDRAZINO)-3-(3-METHOXYPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "PYQIGLKFKOKZQB-HYARGMPZSA-N", "inchi": "InChI=1S/C20H22N4O2/c1-4-8-14(2)22-23-20-21-18-12-6-5-11-17(18)19(25)24(20)15-9-7-10-16(13-15)26-3/h5-7,9-13H,4,8H2,1-3H3,(H,21,23)/b22-14+", "smiles": "CCC\\C(=N\\NC1=Nc2ccccc2C(=O)N1c3cccc(OC)c3)\\C"}, {"compound_id": 3223123, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-(NONYLOXY)-", "inchikey": "NJQLLUIPSJLJHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO/c1-2-3-4-5-6-7-8-17-24-22-15-13-21(14-16-22)20-11-9-19(18-23)10-12-20/h9-16H,2-8,17H2,1H3", "smiles": "CCCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3222929, "pref_name": "EUROPIUM OXIDE, (EU2O3)", "inchikey": "AEBZCFFCDTZXHP-UHFFFAOYSA-N", "inchi": "InChI=1S/2Eu.3O/q2*+3;3*-2", "smiles": "[O--].[O--].[O--].[Eu+3].[Eu+3]"}, {"compound_id": 2319878, "pref_name": "FOSDAGROCORAT", "inchikey": "BVXLAHSJXXSWFF-KEKPKEOLSA-N", "inchi": "InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1", "smiles": "Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1"}, {"compound_id": 3255467, "pref_name": "7-HYDROXY-ALPHA-THUJONE", "inchikey": "BWIMEHVFTVSHCC-BRDIYROLSA-N", "inchi": "InChI=1S/C10H16O2/c1-6-7-4-10(7,5-8(6)11)9(2,3)12/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m1/s1", "smiles": "C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)(C)O"}, {"compound_id": 3259714, "pref_name": "CYCLOPROPANECARBOXYLIC ACID, 2,2-DIMETHYL-3-(2-METHYL-1-PROPEN-1-YL)-", "inchikey": "XLOPRKKSAJMMEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)", "smiles": "CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C"}, {"compound_id": 3242472, "pref_name": "2,2'-METHYLENEBIS(4,6-DI-TERT-BUTYL-PHENYL)-2- ETHYLHEXYL PHOSPHITE", "inchikey": "LOMJGCFEVIUZMW-UHFFFAOYNA-N", "inchi": "InChI=1S/C37H59O3P/c1-15-17-18-25(16-2)24-38-41-39-32-26(20-28(34(3,4)5)22-30(32)36(9,10)11)19-27-21-29(35(6,7)8)23-31(33(27)40-41)37(12,13)14/h20-23,25H,15-19,24H2,1-14H3/t25-/m1/s1", "smiles": "CCCCC(CC)COP1OC2=C(CC3=C(O1)C(=CC(=C3)C(C)(C)C)C(C)(C)C)C=C(C=C2C(C)(C)C)C(C)(C)C"}, {"compound_id": 3439043, "pref_name": "3-PHENYLCARBAMOYL-1-{[(4-SULFAMOYL)-PHENYLCARBAMOYL]-METHYL}-PYRIDINIUM CHLORIDE", "inchikey": "XILUYKGAZKFMHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4O4S.ClH/c21-29(27,28)18-10-8-17(9-11-18)22-19(25)14-24-12-4-5-15(13-24)20(26)23-16-6-2-1-3-7-16;/h1-13H,14H2,(H3-,21,22,23,25,26,27,28);1H", "smiles": "[Cl-].NS(=O)(=O)c1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccccc3)cc1"}, {"compound_id": 3248575, "pref_name": "SODIUM 1-AMINO-4-[3-[[(2,3-DICHLORO-6-QUINOXALINYL)SULPHONYL]SULPHAMOYL]-2,6-DIMETHYLPHENYL]AMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "ACUPDXXDRCXYOM-UHFFFAOYSA-M", "inchi": "InChI=1/C30H21Cl2N5O9S3.Na/c1-13-7-10-21(48(42,43)37-47(40,41)15-8-9-18-19(11-15)36-30(32)29(31)35-18)14(2)26(13)34-20-12-22(49(44,45)46)25(33)24-23(20)27(38)16-5-3-4-6-17(16)28(24)39;/h3-12,34,37H,33H2,1-2H3,(H,44,45,46);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC=4C(=CC=C(C4C)S(=O)(=O)NS(=O)(=O)C=5C=CC6=NC(Cl)=C(Cl)N=C6C5)C"}, {"compound_id": 3260622, "pref_name": "ACETIC ACID,MERCAPTO-,ETHYLESTER", "inchikey": "PVBRSNZAOAJRKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2S/c1-2-6-4(5)3-7/h7H,2-3H2,1H3", "smiles": "CCOC(=O)CS"}, {"compound_id": 3255815, "pref_name": "2,4-OXAZOLIDINEDIONE, 3-(3,4-DICHLOROPHENYL)-5,5-DIMETHYL-", "inchikey": "JDZSMXLTQNHBRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Cl2NO3/c1-11(2)9(15)14(10(16)17-11)8-4-6(12)3-7(13)5-8/h3-5H,1-2H3", "smiles": "CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1"}, {"compound_id": 3206472, "pref_name": "9,10-ANTHRACENEDIONE, 2,3-DICHLORO-5,8-BIS[(5,6,7,8-TETRAHYDRO-2-NAPHTHALENYL)AMINO]-", "inchikey": "VOSPUXNTNRRTKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H28Cl2N2O2/c35-27-17-25-26(18-28(27)36)34(40)32-30(38-24-12-10-20-6-2-4-8-22(20)16-24)14-13-29(31(32)33(25)39)37-23-11-9-19-5-1-3-7-21(19)15-23/h9-18,37-38H,1-8H2", "smiles": "Clc1cc2c(cc1Cl)C(=O)c1c(C2=O)c(Nc2cc3c(CCCC3)cc2)ccc1Nc1cc2c(CCCC2)cc1"}, {"compound_id": 3208688, "pref_name": "N-[(1-ACETYL-1,2,3,4-TETRAHYDRO-6-METHYL-2-QUINOLYL)METHYL]-N-ISOPROPYLACETAMIDE", "inchikey": "VBLMGOZZZOXCTC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H26N2O2/c1-12(2)19(14(4)21)11-17-8-7-16-10-13(3)6-9-18(16)20(17)15(5)22/h6,9-10,12,17H,7-8,11H2,1-5H3", "smiles": "O=C(N1C2=CC=C(C=C2CCC1CN(C(=O)C)C(C)C)C)C"}, {"compound_id": 3207687, "pref_name": "(4-CHLORO-2,5-DIMETHYLPHENOXY)ACETIC ACID", "inchikey": "FYSOXVMOZFIWIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO3/c1-6-4-9(14-5-10(12)13)7(2)3-8(6)11/h3-4H,5H2,1-2H3,(H,12,13)", "smiles": "Cc1cc(OCC(=O)O)c(C)cc1Cl"}, {"compound_id": 3446080, "pref_name": "3-(5-BENZYL-1,3,4-OXADIAZOL-2-YL)-1-CYCLOPROPYL-6-FLUORO-7-(PIPERAZIN-1-YL)QUINOLIN-4(1H)-ONE", "inchikey": "IMYMXZQVZSKJPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24FN5O2/c26-20-13-18-21(14-22(20)30-10-8-27-9-11-30)31(17-6-7-17)15-19(24(18)32)25-29-28-23(33-25)12-16-4-2-1-3-5-16/h1-5,13-15,17,27H,6-12H2", "smiles": "Fc1cc2C(=O)C(=CN(C3CC3)c2cc1N4CCNCC4)c5oc(Cc6ccccc6)nn5"}, {"compound_id": 3211367, "pref_name": "(2H)BENZENE", "inchikey": "UHOVQNZJYSORNB-MICDWDOJSA-N", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D", "smiles": "[2H]C1=CC=CC=C1"}, {"compound_id": 3451458, "pref_name": "4-METHYL-1-(5-PHENYL-4H-1,2,4-TRIAZOL-3-YL)CYCLOHEXANOL", "inchikey": "VYUJZGYJGXCVSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O/c1-11-7-9-15(19,10-8-11)14-16-13(17-18-14)12-5-3-2-4-6-12/h2-6,11,19H,7-10H2,1H3,(H,16,17,18)", "smiles": "CC1CCC(O)(CC1)c2nnc([nH]2)c3ccccc3"}, {"compound_id": 3246558, "pref_name": "2,2,2-NITRILOTRISETHANOL, COPPERSALT", "inchikey": "VHKMWWJFUAPOOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/q-1", "smiles": "[Cu++].OCC[N-](CCO)CCO"}, {"compound_id": 3238045, "pref_name": "AMICOUMACIN A", "inchikey": "DCPWYLSPIAHJFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)", "smiles": "CC(C)CC(C1Cc2cccc(c2C(=O)O1)O)NC(=O)C(C(C(CC(=O)N)N)O)O"}, {"compound_id": 3196548, "pref_name": "PENTADECANOIC ACID", "inchikey": "WQEPLUUGTLDZJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)", "smiles": "CCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 2123323, "pref_name": "CARBAMAZEPINE", "inchikey": "FFGPTBGBLSHEPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)", "smiles": "NC(=O)N1c2ccccc2C=Cc2ccccc21"}, {"compound_id": 3246073, "pref_name": "BUTANOIC ACID, 4-HYDROXY-", "inchikey": "SJZRECIVHVDYJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)", "smiles": "OCCCC(O)=O"}, {"compound_id": 3204048, "pref_name": "TUBERCIDIN", "inchikey": "HDZZVAMISRMYHH-KCGFPETGSA-N", "inchi": "InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1", "smiles": "c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O"}, {"compound_id": 3452990, "pref_name": "N-(6-ACETYLAMINO-BENZOTHIAZOL-2-YL)-2-[5-(2-OXO-2HCHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "YIVIJOWQZLSOKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15N5O5S2/c1-11(28)23-13-6-7-15-17(9-13)34-21(24-15)25-18(29)10-33-22-27-26-19(32-22)14-8-12-4-2-3-5-16(12)31-20(14)30/h2-9H,10H2,1H3,(H,23,28)(H,24,25,29)", "smiles": "CC(=O)Nc1ccc2nc(NC(=O)CSc3oc(nn3)C4=Cc5ccccc5OC4=O)sc2c1"}, {"compound_id": 3257699, "pref_name": "BENZENESULFONIC ACID, 2,2'-[(9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRACENEDIYL)DIIMINO]BIS[5-METHYL-, SODIUM SALT (1:2)", "inchikey": "FPAYXBWMYIMERV-UHFFFAOYSA-L", "inchi": "InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].CC1=CC(=C(NC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(NC3=C(C=C(C)C=C3)S([O-])(=O)=O)C=C2)C=C1)S([O-])(=O)=O"}, {"compound_id": 3435419, "pref_name": "3-(O-TOLYLDISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "CFACTLPXFBZGCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3S2/c1-7-4-2-3-5-8(7)13-14-9-10-6-11-12-9/h2-6H,1H3,(H,10,11,12)", "smiles": "Cc1ccccc1SSc2nc[nH]n2"}, {"compound_id": 3431261, "pref_name": "2-(3'',4''-DIMETHOXYPHENYL)-4-(3'-HYDROXYPHENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPINE ", "inchikey": "MSILPFKEHTXPTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21NO3S/c1-26-20-11-10-16(13-21(20)27-2)23-14-19(15-6-5-7-17(25)12-15)24-18-8-3-4-9-22(18)28-23/h3-13,23,25H,14H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2CC(=Nc3ccccc3S2)c4cccc(O)c4"}, {"compound_id": 3232329, "pref_name": "BROMODICHLOROACETALDEHYDE", "inchikey": "VHCWNORMONAZKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HBrCl2O/c3-2(4,5)1-6/h1H", "smiles": "ClC(Cl)(Br)C=O"}, {"compound_id": 3438308, "pref_name": "4-(5-(4-CHLOROPHENYL)-4H-[1,2,4]TRIAZOL-3-YLMETHOXY)-2HCHROMEN-2-ONE", "inchikey": "SAUBNSIDSHVFCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3O3/c19-12-7-5-11(6-8-12)18-20-16(21-22-18)10-24-15-9-17(23)25-14-4-2-1-3-13(14)15/h1-9H,10H2,(H,20,21,22)", "smiles": "Clc1ccc(cc1)c2nnc(COC3=CC(=O)Oc4ccccc34)[nH]2"}, {"compound_id": 3219860, "pref_name": "1,3,8-TRICHLORODIBENZO-P-DIOXIN", "inchikey": "FJAKCOBYQSEWMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O2/c13-6-1-2-9-10(4-6)17-12-8(15)3-7(14)5-11(12)16-9/h1-5H", "smiles": "ClC1=CC=C2OC3=CC(Cl)=CC(Cl)=C3OC2=C1"}, {"compound_id": 3203396, "pref_name": "2-PROPANONE, PHENYLHYDRAZONE", "inchikey": "JQLKSEQEILIJEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2/c1-8(2)10-11-9-6-4-3-5-7-9/h3-7,11H,1-2H3", "smiles": "CC(=NNc1ccccc1)C"}, {"compound_id": 3433034, "pref_name": "(E)-3,7-DIMETHYLOCTA-2,6-DIENYL 4-BROMOBENZOATE", "inchikey": "DZZYLTXXLXPPPS-SDNWHVSQSA-N", "inchi": "InChI=1S/C17H21BrO2/c1-13(2)5-4-6-14(3)11-12-20-17(19)15-7-9-16(18)10-8-15/h5,7-11H,4,6,12H2,1-3H3/b14-11+", "smiles": "CC(=CCC\\C(=C\\COC(=O)c1ccc(Br)cc1)\\C)C"}, {"compound_id": 3196765, "pref_name": "1,3-BENZODIOXOL-5-YLMETHYL 2-METHYLCROTONATE", "inchikey": "RZTAHPNFDCBEER-YCRREMRBSA-N", "inchi": "InChI=1/C13H14O4/c1-3-9(2)13(14)15-7-10-4-5-11-12(6-10)17-8-16-11/h3-6H,7-8H2,1-2H3", "smiles": "O=C(OCC1=CC=C2OCOC2=C1)C(=CC)C"}, {"compound_id": 3433717, "pref_name": "YADANZIOSIDE D", "inchikey": "TWCMVXMQHSVIOJ-VGYYKMHRSA-N", "inchi": "InChI=1S/C23H30O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10-18,25-28H,6-7H2,1-4H3/t10-,11-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23+/m0/s1", "smiles": "COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5C(=C[C@H](O)[C@@H](O)[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)C)[C@@H]24"}, {"compound_id": 2126523, "pref_name": "DULOXETINE", "inchikey": "ZEUITGRIYCTCEM-KRWDZBQOSA-N", "inchi": "InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1", "smiles": "CNCC[C@H](Oc1cccc2ccccc12)c1cccs1"}, {"compound_id": 3260341, "pref_name": "7BETA-HYDROXY-3BETA,15ALPHA-DIPIVALOYLOXY-5-ANDROSTEN-17-ONE", "inchikey": "XFMNPFYVWKUVOJ-BMBAEVINSA-N", "inchi": "InChI=1S/C29H44O6/c1-26(2,3)24(32)34-17-9-11-28(7)16(13-17)14-19(30)22-18(28)10-12-29(8)21(31)15-20(23(22)29)35-25(33)27(4,5)6/h14,17-20,22-23,30H,9-13,15H2,1-8H3/t17-,18-,19-,20-,22-,23-,28-,29+/m0/s1", "smiles": "CC(C)(C)C(=O)O[C@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@H]([C@H]12)[C@@H](O)C=C1C[C@H](CC[C@]31C)OC(=O)C(C)(C)C"}, {"compound_id": 3234871, "pref_name": "2-[[(2-ETHYLHEXYL)METHYLAMINO]CARBONYL]BENZOIC ACID", "inchikey": "HPUSQEZAYXCVSP-UHFFFAOYSA-N", "inchi": "InChI=1/C17H25NO3/c1-4-6-9-13(5-2)12-18(3)16(19)14-10-7-8-11-15(14)17(20)21/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,20,21)", "smiles": "O=C(O)C=1C=CC=CC1C(=O)N(C)CC(CC)CCCC"}, {"compound_id": 3445180, "pref_name": "6-(4-(4-PHENYLPIPERAZIN-1-YL)BUTYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "YIVNANYLXSQEDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O2S2/c24-19-17-18(27-15-14-26-17)20(25)23(19)9-5-4-8-21-10-12-22(13-11-21)16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2", "smiles": "O=C1N(CCCCN2CCN(CC2)c3ccccc3)C(=O)C4=C1SCCS4"}, {"compound_id": 3453991, "pref_name": "4-METHOXYBENZIMIDAMIDE HYDROCHLORIDE", "inchikey": "AJOSDIDPIBJFAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O.ClH/c1-11-7-4-2-6(3-5-7)8(9)10;/h2-5H,1H3,(H3,9,10);1H", "smiles": "Cl.COc1ccc(cc1)C(=N)N"}, {"compound_id": 3221797, "pref_name": "3-ETHYL-3-METHYLGLUTARIC ANHYDRIDE", "inchikey": "VSVZSLYJGKSCBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O3/c1-3-8(2)4-6(9)11-7(10)5-8/h3-5H2,1-2H3", "smiles": "CCC1(C)CC(=O)OC(=O)C1"}, {"compound_id": 3245702, "pref_name": "UREA, 1-ALLYL-3-PHENYL-2-THIO-", "inchikey": "RJTICPGQFMYYEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2S/c1-2-8-11-10(13)12-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,11,12,13)", "smiles": "C=CCNC(=S)Nc1ccccc1"}, {"compound_id": 3251987, "pref_name": "1-HYDROXY-2-METHOXYANTHRAQUINONE", "inchikey": "BYQWRZGQEZAOPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3", "smiles": "COC1=C(O)C2=C(C=C1)C(=O)C1=CC=CC=C1C2=O"}, {"compound_id": 2324684, "pref_name": "EX-527", "inchikey": "NYORQUCSPQVLTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,8-9,12,16H,1-3H2,(H2,15,17)", "smiles": 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"InChI=1S/C48H98O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-50-17-19-52-21-23-54-25-27-56-29-31-58-33-35-60-37-39-62-41-43-64-45-47-66-48-46-65-44-42-63-40-38-61-36-34-59-32-30-57-28-26-55-24-22-53-20-18-51-16-14-49/h49H,2-48H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3254411, "pref_name": "4-(1-METHYLNONYL)PHENOL", "inchikey": "CIIDOZQHEPMZIR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O/c1-3-4-5-6-7-8-9-14(2)15-10-12-16(17)13-11-15/h10-14,17H,3-9H2,1-2H3", "smiles": "OC1=CC=C(C=C1)C(C)CCCCCCCC"}, {"compound_id": 3426567, "pref_name": "2,2-DIMETHYL-SUCCINIC ACID 4-((1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-CARBOXY-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYL-ICOSAHYDRO-CYCLOPENTA[A]CHRYSEN-9-YL) ESTER ", "inchikey": "QZZYICVSLLLMPB-WRFMNRASSA-N", "inchi": 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"C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2[C@H](O[C@@H](C[C@@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6CC[C@]8(C7(CC[C@@H]8C9=CC(=O)OC9)O)C)C)C)O)O"}, {"compound_id": 3250017, "pref_name": "1-METHYL-4-(2-METHYLPROPYL)NAPHTHALENE", "inchikey": "ZIVPLQNIQDIJBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-11(2)10-13-9-8-12(3)14-6-4-5-7-15(13)14/h4-9,11H,10H2,1-3H3", "smiles": "CC(C)Cc1ccc(C)c2c1cccc2"}, {"compound_id": 3212606, "pref_name": "3-(PERFLUORO-7-METHYLOCTYL)-2-HYDROXYPROPYL ACRYLATE", "inchikey": "VAHMONSDBBIGFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F19O3/c1-2-6(36)37-4-5(35)3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h2,5,35H,1,3-4H2", "smiles": "C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(COC(C=C)=O)O"}, {"compound_id": 3197744, "pref_name": "A,A,A-TRIFLUORO-P-TOLYL ISOCYANATE", "inchikey": "QZTWVDCKDWZCLV-UHFFFAOYSA-N", "inchi": 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"inchikey": "XJHDMGJURBVLLE-BOCCBSBMSA-N", "inchi": "InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1", "smiles": "C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C"}, {"compound_id": 3213756, "pref_name": "ACETAMIDE, N-ETHYL-", "inchikey": "PMDCZENCAXMSOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)", "smiles": "CCNC(=O)C"}, {"compound_id": 3221248, "pref_name": "DIHYDROLYCOPODINE (5-OH)", "inchikey": "ICWQJNDZXVMLCK-JXEZDRHFSA-N", "smiles": "C[C@@H]1C[C@H]2C[C@H]([C@H]3CCCN4CCC[C@H]2[C@]34C1)O"}, {"compound_id": 3194864, "pref_name": "ETHANOL, 2-(ISOBUTYL)AMINO-", "inchikey": "VJWZYGQIJWDACM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO/c1-6(2)5-7-3-4-8/h6-8H,3-5H2,1-2H3", "smiles": "CC(C)CNCCO"}, {"compound_id": 2319165, "pref_name": "AZD-8330", "inchikey": "RWEVIPRMPFNTLO-UHFFFAOYSA-N", "inchi": 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"[O-][N+](=O)\\N=C\\1/N(Cc2ccc(Cl)nc2)CCN1Cc3cccc(CN4CCN(Cc5ccc(Cl)nc5)/C/4=N\\[N+](=O)[O-])n3"}, {"compound_id": 3215753, "pref_name": "N-DESMETHYLINDIPLON", "inchikey": "KZQWYRRAKXJLDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4O2S/c1-12(24)22-14-5-2-4-13(10-14)16-7-8-20-19-15(11-21-23(16)19)18(25)17-6-3-9-26-17/h2-11H,1H3,(H,22,24)", "smiles": "CC(=Nc1cccc(c1)c1ccnc2c(cnn12)C(=O)c1cccs1)O"}, {"compound_id": 3201683, "pref_name": "N,N-DIMETHYLTETRADECYLAMINE", "inchikey": "SFBHPFQSSDCYSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3", "smiles": "CCCCCCCCCCCCCCN(C)C"}, {"compound_id": 3249701, "pref_name": "4-(ACETYLAMINO)PHENYL 3-METHYL-O-ACETYLSALICYLATE", "inchikey": "REKMYSBXOKPKAW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17NO5/c1-11-5-4-6-16(17(11)23-13(3)21)18(22)24-15-9-7-14(8-10-15)19-12(2)20/h4-10H,1-3H3,(H,19,20)", "smiles": "O=C(OC1=CC=C(C=C1)NC(=O)C)C2=CC=CC(=C2OC(=O)C)C"}, {"compound_id": 3204523, "pref_name": "1,2-ETHANEDIAMINE, N-ETHYL-N'-METHYL-", "inchikey": "MXJYVLYENVWKQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14N2/c1-3-7-5-4-6-2/h6-7H,3-5H2,1-2H3", "smiles": "CCNCCNC"}, {"compound_id": 3460366, "pref_name": "3-[AMIDO-(9R,12Z)-9-HYDROXYL OCTADEC-12-ENYL]-2-[4'-CHLOROPHENYL]-4-THIAZOLIDINONE", "inchikey": "ANDOSMJBHXNKIF-VOQSHRHTSA-N", "inchi": "InChI=1S/C27H40ClNO3S/c1-2-3-4-5-6-8-11-14-24(30)15-12-9-7-10-13-16-25(31)29-26(32)21-33-27(29)22-17-19-23(28)20-18-22/h6,8,17-20,24,27,30H,2-5,7,9-16,21H2,1H3/b8-6-/t24-,27?/m0/s1", "smiles": "CCCCC\\C=C/CC[C@H](O)CCCCCCCC(=O)N1C(SCC1=O)c2ccc(Cl)cc2"}, {"compound_id": 3451817, "pref_name": "(E)-3-[1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL]ACRYLICACID", "inchikey": "FRVHOQUOZHDFIA-VOTSOKGWSA-N", "inchi": "InChI=1S/C17H13N3O2/c21-16(22)7-6-14-12-20(15-4-2-1-3-5-15)19-17(14)13-8-10-18-11-9-13/h1-12H,(H,21,22)/b7-6+", "smiles": "OC(=O)\\C=C\\c1cn(nc1c2ccncc2)c3ccccc3"}, {"compound_id": 3255400, "pref_name": "1,2-DIHYDROROTENONE", "inchikey": "DTFARBHXORYQBF-HBGVWJBISA-N", "inchi": "InChI=1S/C23H24O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16,20-21H,8,10H2,1-4H3/t16-,20-,21+/m1/s1", "smiles": "COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)C"}, {"compound_id": 3241806, "pref_name": "2-(2-ETHYL-2-METHYL-3-OXAZOLIDINYL)ETHYL METHACRYLATE", "inchikey": "HNIDDMPZRCDQSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H21NO3/c1-5-12(4)13(7-9-16-12)6-8-15-11(14)10(2)3/h2,5-9H2,1,3-4H3", "smiles": "O=C(OCCN1CCOC1(C)CC)C(=C)C"}, {"compound_id": 3259344, "pref_name": "DIPIPROVERINE", "inchikey": "CGYQGGSMYNXXIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O2/c23-20(24-17-16-21-12-6-2-7-13-21)19(18-10-4-1-5-11-18)22-14-8-3-9-15-22/h1,4-5,10-11,19H,2-3,6-9,12-17H2", "smiles": "O=C(OCCN1CCCCC1)C(N2CCCCC2)c3ccccc3"}, {"compound_id": 3254695, "pref_name": "2,6-BIS(2-ISOCYANATO-3-((2-ISOCYANATOPHENYL)METHYL)BENZYL)PHENYL ISOCYANATE", "inchikey": "AHXPEHBCIOCGOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H25N5O5/c45-22-40-35-16-3-1-8-27(35)18-29-10-5-12-31(37(29)42-24-47)20-33-14-7-15-34(39(33)44-26-49)21-32-13-6-11-30(38(32)43-25-48)19-28-9-2-4-17-36(28)41-23-46/h1-17H,18-21H2", "smiles": "O=C=Nc1ccccc1Cc1c(N=C=O)c(Cc2c(N=C=O)c(Cc3c(N=C=O)c(Cc4c(cccc4)N=C=O)ccc3)ccc2)ccc1"}, {"compound_id": 2319291, "pref_name": "SARIZOTAN HYDROCHLORIDE", "inchikey": "QDLVYMYXOLGZOD-ZMBIFBSDSA-N", "inchi": "InChI=1S/C22H21FN2O.ClH/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21;/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2;1H/t21-;/m1./s1", "smiles": "Cl.Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1"}, {"compound_id": 2125981, "pref_name": "BIFEPRUNOX", "inchikey": "CYGODHVAJQTCBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)", "smiles": "O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1"}, {"compound_id": 3235915, "pref_name": "PROPIONYL BROMIDE", "inchikey": "RIBFXMJCUYXJDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5BrO/c1-2-3(4)5/h2H2,1H3", "smiles": "O=C(Br)CC"}, {"compound_id": 3222528, "pref_name": "1-METHYL-2-(4-METHYLCYCLOHEXYL)PIPERIDINE", "inchikey": "VGZBWDDIEZENII-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25N/c1-11-6-8-12(9-7-11)13-5-3-4-10-14(13)2/h11-13H,3-10H2,1-2H3", "smiles": "N1(C)CCCCC1C2CCC(C)CC2"}, {"compound_id": 3453581, "pref_name": "N-BENZYL-4-BROMO-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "RSELOVBJFUKZBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14BrN3O/c1-9-11(14)12(17(2)16-9)13(18)15-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,18)", "smiles": "Cc1nn(C)c(C(=O)NCc2ccccc2)c1Br"}, {"compound_id": 3200652, "pref_name": "4(5)-PHENYLIMIDAZOLE", "inchikey": "XHLKOHSAWQPOFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)", "smiles": "C1=CC=C(C=C1)C2=CN=CN2"}, {"compound_id": 3241462, "pref_name": "1-[[2-(TRIFLUOROMETHYL)PHENYL]METHYL]PIPERAZINE", "inchikey": "MJBOPIADUICXHW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15F3N2/c13-12(14,15)11-4-2-1-3-10(11)9-17-7-5-16-6-8-17/h1-4,16H,5-9H2", "smiles": "FC(F)(F)C=1C=CC=CC1CN2CCNCC2"}, {"compound_id": 3259665, "pref_name": "1H-PYRROLE-2,5-DIONE, 1-[7-(DIMETHYLAMINO)-4-METHYL-2-OXO-2H-1-BENZOPYRAN-3-YL]-", "inchikey": "ADEORFBTPGKHRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O4/c1-9-11-5-4-10(17(2)3)8-12(11)22-16(21)15(9)18-13(19)6-7-14(18)20/h4-8H,1-3H3", "smiles": "CN(C)c1cc2c(cc1)c(C)c(N1C(=O)C=CC1=O)c(=O)o2"}, {"compound_id": 3230935, "pref_name": "(3-METHYL-(3H)-BENZOTHIAZOL-2-YLIDENE)HYDRAZONE-1H-BENZIMIDAZOLE-2-CARBOXALDEHYDE", "inchikey": "WQNOQVDADGYSIP-LVZFUZTISA-N", "inchi": "InChI=1S/C16H13N5S/c1-21-13-8-4-5-9-14(13)22-16(21)20-17-10-15-18-11-6-2-3-7-12(11)19-15/h2-10,16H,1H3/b20-17+", "smiles": "CN1/C(Sc2ccccc12)=N/NC=C3N=C4C=CC=CC4=N3"}, {"compound_id": 3438121, "pref_name": "(S)-5-(1-BENZAMIDO-2-METHYLPROPYL)-1,3,4-OXADIAZOLE-2(3H)-THIONE", "inchikey": "XUXNRPHSWWSNIP-JTQLQIEISA-N", "inchi": "InChI=1S/C13H15N3O2S/c1-8(2)10(12-15-16-13(19)18-12)14-11(17)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,14,17)(H,16,19)/t10-/m0/s1", "smiles": "CC(C)[C@H](NC(=O)c1ccccc1)C2=NNC(=S)O2"}, {"compound_id": 3444862, "pref_name": "6-(3-OXOPROPYL)NAPHTHALENE-1,4-DIYL DIACETATE", "inchikey": "GIZRTCUIWGDZDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O5/c1-11(19)21-16-7-8-17(22-12(2)20)15-10-13(4-3-9-18)5-6-14(15)16/h5-10H,3-4H2,1-2H3", "smiles": "CC(=O)Oc1ccc(OC(=O)C)c2cc(CCC=O)ccc12"}, {"compound_id": 3459185, "pref_name": "4-(1H-INDOLE-2-CARBONYL)-1-PYRIDIN-2-YLMETHYLPIPERAZINE-2,6-DIONE", "inchikey": "AYLBJSWRNIHNGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O3/c24-17-11-22(12-18(25)23(17)10-14-6-3-4-8-20-14)19(26)16-9-13-5-1-2-7-15(13)21-16/h1-9,21H,10-12H2", "smiles": "O=C(N1CC(=O)N(Cc2ccccn2)C(=O)C1)c3cc4ccccc4[nH]3"}, {"compound_id": 3198255, "pref_name": "AMMONIUM BIS(N-ETHYL-2-PERFLUOROOCTYLSULFONAMINOETHYL)PHOSPHATE", "inchikey": "QHCFFPIOMPVULC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19F34N2O8PS2.H3N/c1-3-59(70(63,64)23(55,56)19(45,46)15(37,38)11(29,30)9(25,26)13(33,34)17(41,42)21(49,50)51)5-7-67-69(61,62)68-8-6-60(4-2)71(65,66)24(57,58)20(47,48)16(39,40)12(31,32)10(27,28)14(35,36)18(43,44)22(52,53)54;/h3-8H2,1-2H3,(H,61,62);1H3", "smiles": "[H][N+]([H])([H])[H].CCN(CCOP([O-])(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3433707, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-2-CHLOROBENZOHYDRAZIDE", "inchikey": "ZIXLQHZCSCBWFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-11-7-8-12-15(14)19)20-16(22)13-9-5-4-6-10-13/h4-12H,1-3H3,(H,20,22)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c2ccccc2Cl"}, {"compound_id": 3218658, "pref_name": "SULPROFOS", "inchikey": "JXHJNEJVUNHLKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3", "smiles": "CCCSP(=S)(OCC)Oc1ccc(SC)cc1"}, {"compound_id": 3261455, "pref_name": "BENZENESULFONIC ACID, 4-NITRO-", "inchikey": "SPXOTSHWBDUUMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)", "smiles": "OS(=O)(=O)c1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3206326, "pref_name": "[(2,3,4-TRICHLOROPHENYL)THIO]ACETIC ACID", "inchikey": "WYGFOYJKRHDDBG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5Cl3O2S/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13/h1-2H,3H2,(H,12,13)", "smiles": "O=C(O)CSC1=CC=C(Cl)C(Cl)=C1Cl"}, {"compound_id": 3261809, "pref_name": "BENZENEMETHANAMINE, N-PHENYL-", "inchikey": "GTWJETSWSUWSEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10,14H,11H2", "smiles": "C(Nc1ccccc1)c1ccccc1"}, {"compound_id": 3426610, "pref_name": "1-CYCLOPROPYLAMINO(IMINO)METHYL-4-{4-[4-CYCLOPROPYLAMINO(IMINO)METHYLPHENYL]-1,4-DIAZEPAN-1-YL}BENZENE ", "inchikey": "UHYHEMDZZSTUQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N6/c26-24(28-20-6-7-20)18-2-10-22(11-3-18)30-14-1-15-31(17-16-30)23-12-4-19(5-13-23)25(27)29-21-8-9-21/h2-5,10-13,20-21H,1,6-9,14-17H2,(H2,26,28)(H2,27,29)", "smiles": "N=C(NC1CC1)c2ccc(cc2)N3CCCN(CC3)c4ccc(cc4)C(=N)NC5CC5"}, {"compound_id": 3259243, "pref_name": "2,3,5,6-TETRACHLORO-4-(METHYLSULFINYL)PYRIDINE", "inchikey": "LLIGYFMMLRXXKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl4NOS/c1-13(12)4-2(7)5(9)11-6(10)3(4)8/h1H3", "smiles": "CS(=O)C1=C(Cl)C(Cl)=NC(Cl)=C1Cl"}, {"compound_id": 3215420, "pref_name": "2-NAPHTHALENESULFONIC ACID, 6-[(2,6-DIMETHYLPHENYL)AMINO]-4-HYDROXY-", "inchikey": "GYBJEFAGISHFTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO4S/c1-11-4-3-5-12(2)18(11)19-14-7-6-13-8-15(24(21,22)23)10-17(20)16(13)9-14/h3-10,19-20H,1-2H3,(H,21,22,23)", "smiles": "Cc1cccc(C)c1Nc1cc2c(cc1)cc(cc2O)S(=O)(=O)O"}, {"compound_id": 3218077, "pref_name": "BENZENAMINE, 4,4'-[(2-CHLOROPHENYL)METHYLENE]BIS[2,5-DIMETHYL-", "inchikey": "MCZONIGXYAOYBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN2/c1-13-11-21(25)15(3)9-18(13)23(17-7-5-6-8-20(17)24)19-10-16(4)22(26)12-14(19)2/h5-12,23H,25-26H2,1-4H3", "smiles": "Cc1cc(C(c2c(C)cc(N)c(C)c2)c2c(Cl)cccc2)c(C)cc1N"}, {"compound_id": 3259374, "pref_name": "THIOPHENE, 3-NITRO-", "inchikey": "SIPCFXFCVTUAID-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3NO2S/c6-5(7)4-1-2-8-3-4/h1-3H", "smiles": "[O-][N+](=O)c1cscc1"}, {"compound_id": 3254292, "pref_name": "BENZENAMINE, 4,4'-(DIPHENYLMETHYLENE)BIS[N,N-DIETHYL-", "inchikey": "WKXQCUSZXNBUPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H38N2/c1-5-34(6-2)31-23-19-29(20-24-31)33(27-15-11-9-12-16-27,28-17-13-10-14-18-28)30-21-25-32(26-22-30)35(7-3)8-4/h9-26H,5-8H2,1-4H3", "smiles": "CCN(CC)c1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccc(cc1)N(CC)CC"}, {"compound_id": 3227770, "pref_name": "1,3-BENZENEDICARBOXYLIC ACID, 5-AMINO-, DIMETHYL ESTER", "inchikey": "DEKPYXUDJRABNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3", "smiles": "COC(=O)c1cc(cc(N)c1)C(=O)OC"}, {"compound_id": 3436698, "pref_name": "4-(1H-BENZO[D]IMIDAZOL-2-YL)-7-METHYLTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "PMENAKLCUOYBPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N6/c1-10-6-7-15-11(8-10)9-12(17-20-21-22-23(15)17)16-18-13-4-2-3-5-14(13)19-16/h2-9H,1H3,(H,18,19)", "smiles": "Cc1ccc2c(c1)cc(c3nc4ccccc4[nH]3)c5nnnn25"}, {"compound_id": 3439966, "pref_name": "4-BUTYL-1-[4-(DIMETHYLAMINO)PHENYL][1,2,4]TRIAZOLO[4,3-A]QUINAZOLIN-5(4H)-ONE", "inchikey": "YYNCOGLXJUHOCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N5O/c1-4-5-14-25-20(27)17-8-6-7-9-18(17)26-19(22-23-21(25)26)15-10-12-16(13-11-15)24(2)3/h6-13H,4-5,14H2,1-3H3", "smiles": "CCCCN1C(=O)c2ccccc2n3c1nnc3c4ccc(cc4)N(C)C"}, {"compound_id": 3454589, "pref_name": "4-CHLORO-N-(3-(2-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "GIDPIVAGZSPVSH-OBGWFSINSA-N", "inchi": "InChI=1S/C15H11Cl2N3S/c1-20-14(12-4-2-3-5-13(12)17)19-15(21-20)18-11-8-6-10(16)7-9-11/h2-9H,1H3/b18-15+", "smiles": "CN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3ccccc3Cl"}, {"compound_id": 3195342, "pref_name": "5-HYDROXYPENTYL 3-BROMOPROPIONATE", "inchikey": "MLCADUOZDASYJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15BrO3/c9-5-4-8(11)12-7-3-1-2-6-10/h10H,1-7H2", "smiles": "OCCCCCOC(=O)CCBr"}, {"compound_id": 3435723, "pref_name": "N-(4-METHOXYPHENYL)-N'-(4-PHENYL-1,3-THIAZOL-2-YL)-1,3,4-THIADIAZOLE-2,5-DIAMINE", "inchikey": "VNWXBFXAKYLKQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5OS2/c1-24-14-9-7-13(8-10-14)19-17-22-23-18(26-17)21-16-20-15(11-25-16)12-5-3-2-4-6-12/h2-11H,1H3,(H,19,22)(H,20,21,23)", "smiles": "COc1ccc(Nc2nnc(Nc3nc(cs3)c4ccccc4)s2)cc1"}, {"compound_id": 3458556, "pref_name": "1-ETHOXY-5-ETHYL-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "UFQYOARJCSGXOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2S2/c1-3-11-12(17)15-14(19)16(18-4-2)13(11)20-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19)", "smiles": "CCON1C(=S)NC(=O)C(=C1Sc2ccccc2)CC"}, {"compound_id": 3256348, "pref_name": "BUTANE, 1,1'-[METHYLENEBIS(OXY)]BIS-", "inchikey": "QLCJOAMJPCOIDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O2/c1-3-5-7-10-9-11-8-6-4-2/h3-9H2,1-2H3", "smiles": "CCCCOCOCCCC"}, {"compound_id": 3225141, "pref_name": "N,N'-(2-METHYL-1,3-PHENYLENE)BIS(PYRROLIDINE-1-CARBOXAMIDE)", "inchikey": "RZMKEDIOSRUTAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24N4O2/c1-13-14(18-16(22)20-9-2-3-10-20)7-6-8-15(13)19-17(23)21-11-4-5-12-21/h6-8H,2-5,9-12H2,1H3,(H,18,22)(H,19,23)", "smiles": "O=C(NC1=CC=CC(NC(=O)N2CCCC2)=C1C)N3CCCC3"}, {"compound_id": 3222582, "pref_name": "1,3-BIS(((3-(AMINOMETHYL)PHENYL)METHYL)AMINO)PROPAN-2-OL", "inchikey": "HVRVCYZDRAHSHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28N4O/c20-9-15-3-1-5-17(7-15)11-22-13-19(24)14-23-12-18-6-2-4-16(8-18)10-21/h1-8,19,22-24H,9-14,20-21H2", "smiles": "NCc1cc(CNCC(O)CNCc2cc(CN)ccc2)ccc1"}, {"compound_id": 3245430, "pref_name": "2'-[BENZYL(CYCLOHEXYL)AMINO]-6'-(DIETHYLAMINO)SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "MEMPWOSQQAPWBU-UHFFFAOYSA-N", "inchi": "InChI=1/C37H38N2O3/c1-3-38(4-2)28-19-21-32-35(24-28)41-34-22-20-29(23-33(34)37(32)31-18-12-11-17-30(31)36(40)42-37)39(27-15-9-6-10-16-27)25-26-13-7-5-8-14-26/h5,7-8,11-14,17-24,27H,3-4,6,9-10,15-16,25H2,1-2H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)N(CC=5C=CC=CC5)C6CCCCC6)N(CC)CC)C=7C=CC=CC17"}, {"compound_id": 3251933, "pref_name": "TP_5264", "inchikey": "CBDVPYMMYSUKJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O/c1-9-13(2,3)11-7-6-10(15)8-12(11)14(9,4)5/h9-10,15H,6-8H2,1-5H3", "smiles": "CC1C(C)(C)C2=C(CC(O)CC2)C1(C)C"}, {"compound_id": 3443548, "pref_name": "3-(4-BROMOPHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID 2-(AMINOCARBONYL)PHENYL ESTER", "inchikey": "OGKORHBSUQFGTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16BrN3O3/c24-16-12-10-15(11-13-16)21-19(14-27(26-21)17-6-2-1-3-7-17)23(29)30-20-9-5-4-8-18(20)22(25)28/h1-14H,(H2,25,28)", "smiles": "NC(=O)c1ccccc1OC(=O)c2cn(nc2c3ccc(Br)cc3)c4ccccc4"}, {"compound_id": 3230882, "pref_name": "2-ANTHRACENESULFONIC ACID, 1-AMINO-4-[[3-[[4-CHLORO-6-[(3-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-SULFOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXO-", "inchikey": "NSDSIQGBHACTLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2cc(Nc3nc(Nc4cc(ccc4)S(=O)(=O)[O-])nc(Cl)n3)c(cc2)S(=O)(=O)[O-])cc1S(=O)(=O)[O-]"}, {"compound_id": 3448290, "pref_name": "2-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-2-ETHYL-1,3,4-OXADIAZOLE", "inchikey": "MWNAVMOJYVEOBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN4O/c1-4-6-8(11)9(15(3)14-6)10-13-12-7(5-2)16-10/h4-5H2,1-3H3", "smiles": "CCc1oc(nn1)c2c(Cl)c(CC)nn2C"}, {"compound_id": 3454714, "pref_name": "5-ETHYL-5-METHYL-2-(3-METHYL-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)THIAZOL-4(5H)-ONE", "inchikey": "LPVHZLJVNLXTPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O2S/c1-4-15(3)13(18)16-14(20-15)17-10(2)9-19-12-8-6-5-7-11(12)17/h5-8,10H,4,9H2,1-3H3", "smiles": "CCC1(C)SC(=NC1=O)N2C(C)COc3ccccc23"}, {"compound_id": 2127273, "pref_name": "MACIMORELIN", "inchikey": "UJVDJAPJQWZRFR-DHIUTWEWSA-N", "inchi": "InChI=1S/C26H30N6O3/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/t22-,23-/m1/s1", "smiles": "CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O"}, {"compound_id": 3202676, "pref_name": "BUTANEDIOIC ACID, 2-ACETYL-, 1,4-DIETHYL ESTER", "inchikey": "DVSDDICSXBCMQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O5/c1-4-14-9(12)6-8(7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3", "smiles": "CCOC(=O)CC(C(=O)C)C(=O)OCC"}, {"compound_id": 3243293, "pref_name": "ACETAMIDE, 2-CYANO-N-PHENYL-", "inchikey": "XCTQPMCULSZKLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h1-5H,6H2,(H,11,12)", "smiles": "O=C(CC#N)Nc1ccccc1"}, {"compound_id": 3453356, "pref_name": "3,4-DICHLORO-N-(2-CHLORO-4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "UAWLTNURBICUPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3N2O4S/c13-9-3-2-8(6-10(9)14)22(20,21)16-12-4-1-7(17(18)19)5-11(12)15/h1-6,16H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(Cl)c1"}, {"compound_id": 3255839, "pref_name": "1-((3-(DIMETHYLAMINO)PROPYL)AMINO)-4-HYDROXYANTHRAQUINONE", "inchikey": "JZTAIFJWWKIHKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3/c1-21(2)11-5-10-20-14-8-9-15(22)17-16(14)18(23)12-6-3-4-7-13(12)19(17)24/h3-4,6-9,20,22H,5,10-11H2,1-2H3", "smiles": "CN(C)CCCNc1c2C(=O)c3ccccc3C(=O)c2c(O)cc1"}, {"compound_id": 3433928, "pref_name": "(E)-4-ISOPROPOXY-4-OXOBUT-2-ENYL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE", "inchikey": "JMBNKZSIHRAPFS-ONEGZZNKSA-N", "inchi": "InChI=1S/C21H17ClF3NO7/c1-12(2)32-19(27)4-3-9-31-20(28)15-11-14(6-7-17(15)26(29)30)33-18-8-5-13(10-16(18)22)21(23,24)25/h3-8,10-12H,9H2,1-2H3/b4-3+", "smiles": "CC(C)OC(=O)\\C=C\\COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3203240, "pref_name": "1-IODOTETRADECANE", "inchikey": "FHQCFGPKNSSISL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3", "smiles": "CCCCCCCCCCCCCCI"}, {"compound_id": 3456253, "pref_name": "2-AMINO-4-OXO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "HFGSYQXNEXRWDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2O2/c11-5-7-9(13)6-3-1-2-4-8(6)14-10(7)12/h1-4H,12H2", "smiles": "NC1=C(C#N)C(=O)c2ccccc2O1"}, {"compound_id": 3439279, "pref_name": "3,3'-(PIPERAZINE-1,4-DIYL)BIS(N-(2,5-DIMETHOXYBENZYLIDENE)PROPAN-1-AMINE)", "inchikey": "GIVZIYAUAQSPKX-VFIVCBTMSA-N", "inchi": "InChI=1S/C28H40N4O4/c1-33-25-7-9-27(35-3)23(19-25)21-29-11-5-13-31-15-17-32(18-16-31)14-6-12-30-22-24-20-26(34-2)8-10-28(24)36-4/h7-10,19-22H,5-6,11-18H2,1-4H3/b29-21+,30-22+", "smiles": "COc1ccc(OC)c(\\C=N\\CCCN2CCN(CCC\\N=C\\c3cc(OC)ccc3OC)CC2)c1"}, {"compound_id": 3224304, "pref_name": "ETHENE, 1,1'-[METHYLENEBIS(SULFONYL)]BIS-", "inchikey": "IJHIIHORMWQZRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O4S2/c1-3-10(6,7)5-11(8,9)4-2/h3-4H,1-2,5H2", "smiles": "C=CS(=O)(=O)CS(=O)(=O)C=C"}, {"compound_id": 3254928, "pref_name": "EINECS 216-010-5", "inchikey": "TYMYJUHDFROXOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O4/c1-5-9-18-13-17(14-19-10-6-2,15-20-11-7-3)16-21-12-8-4/h5-8H,1-4,9-16H2", "smiles": "C=CCOCC(COCC=C)(COCC=C)COCC=C"}, {"compound_id": 3442215, "pref_name": "(Z)-3',4'-METHYLENDIOXYAURONE", "inchikey": "UKIUPHJNZZDKGQ-NVNXTCNLSA-N", "inchi": "InChI=1S/C16H10O4/c17-16-11-3-1-2-4-12(11)20-15(16)8-10-5-6-13-14(7-10)19-9-18-13/h1-8H,9H2/b15-8-", "smiles": "O=C1\\C(=C\\c2ccc3OCOc3c2)\\Oc4ccccc14"}, {"compound_id": 3445192, "pref_name": "3,3'-((3,4-BIS(BENZYLOXY)PHENYL)METHYLENE)BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "XLKMWMAMUXPHHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H28O8/c40-36-27-15-7-9-17-29(27)46-38(42)34(36)33(35-37(41)28-16-8-10-18-30(28)47-39(35)43)26-19-20-31(44-22-24-11-3-1-4-12-24)32(21-26)45-23-25-13-5-2-6-14-25/h1-21,33,40-41H,22-23H2", "smiles": "OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4ccc(OCc5ccccc5)c(OCc6ccccc6)c4)C(=O)Oc7ccccc17"}, {"compound_id": 3446247, "pref_name": "(Z)-5-(4-(2-(2-CHLOROPHENOXY)ETHOXY)BENZYLIDENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "JAEDKPVRPJPTMF-WJDWOHSUSA-N", "inchi": "InChI=1S/C18H14ClNO4S/c19-14-3-1-2-4-15(14)24-10-9-23-13-7-5-12(6-8-13)11-16-17(21)20-18(22)25-16/h1-8,11H,9-10H2,(H,20,21,22)/b16-11-", "smiles": "Clc1ccccc1OCCOc2ccc(\\C=C\\3/SC(=O)NC3=O)cc2"}, {"compound_id": 3243504, "pref_name": "BEHENIC ACID, 1,2,3-PROPANETRIOL ESTER", "inchikey": "DMBUODUULYCPAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C69H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h66H,4-65H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3233369, "pref_name": "5,5,5-TRIFLUORONORVALINE", "inchikey": "KTZZIDWVKLDWBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8F3NO2/c6-5(7,8)2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)", "smiles": "C(CC(F)(F)F)C(C(=O)O)N"}, {"compound_id": 3216390, "pref_name": "OCTADECANAMIDE, N-[2-(DIETHYLAMINO)ETHYL]-", "inchikey": "KKBOOQDFOWZSDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50N2O.H3O4P/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26(5-2)6-3;1-5(2,3)4/h4-23H2,1-3H3,(H,25,27);(H3,1,2,3,4)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCC[NH+](CC)CC.O[P](O)([O-])=O"}, {"compound_id": 3219580, "pref_name": 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"pref_name": "4-METHYLSULFONYL-2-NITROTOLUENE", "inchikey": "OXBDLEXAVKAJFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3", "smiles": "Cc1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]"}, {"compound_id": 3434088, "pref_name": "3-MESITYL-2-OXO-1-OXASPIRO[4.4]NON-3-EN-4-YL-2-(ETHYL(4-(TRIFLUOROMETHYL)PHENYL)AMINO)-2-OXOACETATE", "inchikey": "VCYLNWFLMHDYJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28F3NO5/c1-5-32(20-10-8-19(9-11-20)28(29,30)31)24(33)26(35)36-23-22(21-17(3)14-16(2)15-18(21)4)25(34)37-27(23)12-6-7-13-27/h8-11,14-15H,5-7,12-13H2,1-4H3", "smiles": "CCN(C(=O)C(=O)OC1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C)c4ccc(cc4)C(F)(F)F"}, {"compound_id": 3204872, "pref_name": "1-(4-CHLOROBUTOXY)-2,4-BIS(1,1-DIMETHYLPROPYL)BENZENE", "inchikey": "WQXDZIXHDZKOGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33ClO/c1-7-19(3,4)16-11-12-18(22-14-10-9-13-21)17(15-16)20(5,6)8-2/h11-12,15H,7-10,13-14H2,1-6H3", "smiles": "CCC(C)(C)c1cc(c(OCCCCCl)cc1)C(C)(C)CC"}, {"compound_id": 3440476, "pref_name": "4-NITRO-(3'-HYDROXY)CINNAMANILIDE", "inchikey": "YJCHPIDOYJBVIS-RUDMXATFSA-N", "inchi": "InChI=1S/C15H12N2O4/c18-14-3-1-2-11(10-14)4-9-15(19)16-12-5-7-13(8-6-12)17(20)21/h1-10,18H,(H,16,19)/b9-4+", "smiles": "Oc1cccc(\\C=C\\C(=O)Nc2ccc(cc2)[N+](=O)[O-])c1"}, {"compound_id": 3198938, "pref_name": "DISODIUM 2-[4-[(1-HYDROXY-4-SULPHONATO-2-NAPHTHYL)AZO]PHENYL]-6-METHYLBENZOTHIAZOLE-7-SULPHONATE", "inchikey": "IUCFJXIRNJWRPI-UHFFFAOYSA-L", "inchi": "InChI=1/C24H17N3O7S3.2Na/c1-13-6-11-18-22(23(13)37(32,33)34)35-24(25-18)14-7-9-15(10-8-14)26-27-19-12-20(36(29,30)31)16-4-2-3-5-17(16)21(19)28;;/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(N=NC2=CC=C(C=C2)C3=NC=4C=CC(=C(C4S3)S(=O)(=O)[O-])C)=C(O)C=5C=CC=CC51"}, {"compound_id": 3448008, "pref_name": "2,2-DICHLORO-N-(3-CHLOROPHENETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "MZXCPEUWSOWNLM-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C113H176N30O25/c1-14-62(7)90(141-94(151)66(11)126-95(152)74(117)54-68-38-42-71(144)43-39-68)107(164)128-65(10)93(150)136-85(57-70-59-125-75-32-20-19-31-73(70)75)104(161)140-89(61(5)6)106(163)133-76(33-21-24-48-114)96(153)127-64(9)92(149)135-83(55-67-29-17-16-18-30-67)103(160)142-91(63(8)15-2)108(165)134-80(37-28-52-124-112(121)122)99(156)130-78(35-23-26-50-116)100(157)137-82(53-60(3)4)102(159)131-79(36-27-51-123-111(119)120)98(155)129-77(34-22-25-49-115)97(154)132-81(46-47-88(147)148)101(158)138-84(56-69-40-44-72(145)45-41-69)105(162)143-113(12,13)110(168)139-86(109(166)167)58-87(118)146/h16-20,29-32,38-45,59-66,74,76-86,89-91,125,144-145H,14-15,21-28,33-37,46-58,114-117H2,1-13H3,(H2,118,146)(H,126,152)(H,127,153)(H,128,164)(H,129,155)(H,130,156)(H,131,159)(H,132,154)(H,133,163)(H,134,165)(H,135,149)(H,136,150)(H,137,157)(H,138,158)(H,139,168)(H,140,161)(H,141,151)(H,142,160)(H,143,162)(H,147,148)(H,166,167)(H4,119,120,123)(H4,121,122,124)/t62-,63-,64-,65-,66-,74-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,89-,90-,91-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)NC(C)(C)C(=O)N[C@@H](CC(=O)N)C(=O)O"}, {"compound_id": 3225267, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 4 EO", "inchikey": "BRFHYWMXDIAXNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O6/c1-3-4-5-6-7-8-9-10-11-12-14-25-16-18-27-20-21-28-19-17-26-15-13-22(23)24-2/h3-21H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3193395, "pref_name": "(1-(AMINOCARBONYL)HYDRAZINO)ACETIC ACID", "inchikey": "WHNSJMMQNFSFBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7N3O3/c4-3(9)6(5)1-2(7)8/h1,5H2,(H2,4,9)(H,7,8)", "smiles": "NN(CC(=O)O)C(=O)N"}, {"compound_id": 3249045, "pref_name": "DIETHYL (((6-CHLOROHEXYL)AMINO)CARBONYL)PHOSPHONATE", "inchikey": "SEZJXKVZYMQFCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23ClNO4P/c1-3-16-18(15,17-4-2)11(14)13-10-8-6-5-7-9-12/h3-10H2,1-2H3,(H,13,14)", "smiles": "CCOP(=O)(OCC)C(=O)NCCCCCCCl"}, {"compound_id": 3429628, "pref_name": "4-[5-(4-NITROPHENYL)-1,3,4-OXADIAZOL-2-YL]PYRIDINE ", "inchikey": "DTIRWPFEDAOCPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N4O3/c18-17(19)11-3-1-9(2-4-11)12-15-16-13(20-12)10-5-7-14-8-6-10/h1-8H", "smiles": "[O-][N+](=O)c1ccc(cc1)c2oc(nn2)c3ccncc3"}, {"compound_id": 3229418, "pref_name": "L-IDURONIC ACID", "inchikey": "IAJILQKETJEXLJ-LECHCGJUSA-N", "inchi": "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m1/s1", "smiles": "O[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O"}, {"compound_id": 3204912, "pref_name": "HEXANOIC ACID, 4-METHYLPHENYL ESTER", "inchikey": "CUKVJQWRXQTFRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-3-4-5-6-13(14)15-12-9-7-11(2)8-10-12/h7-10H,3-6H2,1-2H3", "smiles": "CCCCCC(=O)Oc1ccc(C)cc1"}, {"compound_id": 3211724, "pref_name": "2,6,6-TRIMETHYLCYCLOHEXA-2,4-DIENONE", "inchikey": "HRIODPQRCSAJMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-7-5-4-6-9(2,3)8(7)10/h4-6H,1-3H3", "smiles": "CC1=CC=CC(C)(C)C1=O"}, {"compound_id": 3444407, "pref_name": "2,4,6A,10,12-PENTAHYDROXY-6,6A-DIHYDRODINAPHTHO[2,1-B:1',2'-D]FURAN-5,9-DIONE", "inchikey": "XHIWSZYOSKMPEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O8/c21-7-1-9-16(11(23)3-7)13(25)5-15-18(9)19-10-2-8(22)4-12(24)17(10)14(26)6-20(19,27)28-15/h1-5,21-24,27H,6H2", "smiles": "Oc1cc(O)c2C(=O)C=C3OC4(O)CC(=O)c5c(O)cc(O)cc5C4=C3c2c1"}, {"compound_id": 3194907, "pref_name": "1,3-BENZENEDISULFONIC ACID, 4-HYDROXY-", "inchikey": "JXBUOZMYKQDZFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O7S2/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h1-3,7H,(H,8,9,10)(H,11,12,13)", "smiles": "Oc1ccc(cc1S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3253353, "pref_name": "OCTYL SALICYLATE", "inchikey": "WCJLCOAEJIHPCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h7-8,10-11,16H,2-6,9,12H2,1H3", "smiles": "CCCCCCCCOC(=O)c1ccccc1O"}, {"compound_id": 3438811, "pref_name": "9-(4-BENZYLPIPERAZINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "XYJMVIIISHYPBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N3O2S/c28-23-21-16-30-13-8-19(21)20-14-18(6-7-22(20)25-23)24(29)27-11-9-26(10-12-27)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,25,28)", "smiles": "O=C(N1CCN(Cc2ccccc2)CC1)c3ccc4NC(=O)C5=C(CCSC5)c4c3"}, {"compound_id": 3244779, "pref_name": "N-(2-PHENYLETHYL)INDOMETHACIN AMIDE", "inchikey": "VYDBTNADENXYSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31)", "smiles": "Cc1c(CC(=NCCc2ccccc2)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC"}, {"compound_id": 3433605, "pref_name": "(+/-)-TRANS-9-ACETYL-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "AQFQEXYLPWNUFN-VGMNWLOBSA-N", "inchi": "InChI=1S/C10H14O4/c1-6(11)14-8-4-2-3-7-5-13-10(12)9(7)8/h7-9H,2-5H2,1H3/t7-,8+,9+/m1/s1", "smiles": "CC(=O)O[C@H]1CCC[C@@H]2COC(=O)[C@H]12"}, {"compound_id": 3455373, "pref_name": "2,6-DIFLUORO-N-(2-METHYL-4-(1,1,2,2-TETRAFLUOROETHYLTHIO)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "UZEFSCUGGLZEIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F6N2O2S/c1-8-7-9(28-17(22,23)15(20)21)5-6-12(8)24-16(27)25-14(26)13-10(18)3-2-4-11(13)19/h2-7,15H,1H3,(H2,24,25,26,27)", "smiles": "Cc1cc(SC(F)(F)C(F)F)ccc1NC(=O)NC(=O)c2c(F)cccc2F"}, {"compound_id": 3233625, "pref_name": "1,4-BIS(BIS(2-CYANOETHYL)AMINO)BUTANE", "inchikey": "SZHCRCQYMFGDFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N6/c17-7-3-13-21(14-4-8-18)11-1-2-12-22(15-5-9-19)16-6-10-20/h1-6,11-16H2", "smiles": "N#CCCN(CCCCN(CCC#N)CCC#N)CCC#N"}, {"compound_id": 3208862, "pref_name": "O,P'-DDMU", "inchikey": "OQMWNKDFIAFJEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl3/c15-9-13(10-5-7-11(16)8-6-10)12-3-1-2-4-14(12)17/h1-9H", "smiles": "ClC=C(c1ccc(Cl)cc1)c1ccccc1Cl"}, {"compound_id": 3228992, "pref_name": "3-BETA-HYDROXY-5-ALPHA-PREGNAN-20-ONE", "inchikey": "AURFZBICLPNKBZ-FZCSVUEKSA-N", "inchi": "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "O=C(C)C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C"}, {"compound_id": 3210863, "pref_name": "N-GLYCOLYLNEURAMINIC ACID", "inchikey": "FDJKUWYYUZCUJX-AJKRCSPLSA-N", "inchi": "InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1", "smiles": "C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O"}, {"compound_id": 3201778, "pref_name": "ETHYL 4,5-BIS(2-METHOXYETHOXY)-2-NITROBENZOATE", "inchikey": "VOHOFZNVWZWVMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO8/c1-4-22-15(17)11-9-13(23-7-5-20-2)14(24-8-6-21-3)10-12(11)16(18)19/h9-10H,4-8H2,1-3H3", "smiles": "CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1[N+]([O-])=O"}, {"compound_id": 3230825, "pref_name": "DIMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL][3-(TRIMETHOXYSILYL)PROPYL]AMMONIUM CHLORIDE", "inchikey": "YZEPTPHNQLPQIU-UHFFFAOYSA-M", "inchi": "InChI=1/C14H30NO5Si.ClH/c1-13(2)14(16)20-11-10-15(3,4)9-8-12-21(17-5,18-6)19-7;/h1,8-12H2,2-7H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](C)(C)CCC[Si](OC)(OC)OC)C(=C)C"}, {"compound_id": 3251816, "pref_name": "BENZENESULFONIC ACID, 4-[(3-AMINO-4-METHYLPHENYL)AMINO]-3-NITRO-", "inchikey": "LFOSDVFXPFUHBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O5S/c1-8-2-3-9(6-11(8)14)15-12-5-4-10(22(19,20)21)7-13(12)16(17)18/h2-7,15H,14H2,1H3,(H,19,20,21)", "smiles": "Cc1c(N)cc(Nc2c(cc(cc2)S(=O)(=O)O)[N+](=O)[O-])cc1"}, {"compound_id": 3226642, "pref_name": "P-BUTOXYBENZONITRILE", "inchikey": "RRGQINKVTNAIBB-UHFFFAOYSA-N", "inchi": 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"2-BUTENE-1,1-DIYL DIACETATE", "inchikey": "YSKRCULMSHXOLA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O4/c1-4-5-8(11-6(2)9)12-7(3)10/h4-5,8H,1-3H3", "smiles": "O=C(OC(OC(=O)C)C=CC)C"}, {"compound_id": 3460390, "pref_name": "5-[3-(4-HYDROXY-PHENYL)-ACRYLOYL]-2-THIOXO-DIHYDROPYRIMIDINE-4,6-DIONE", "inchikey": "OJTBDIDYKNEADA-ZZXKWVIFSA-N", "inchi": "InChI=1S/C13H10N2O4S/c16-8-4-1-7(2-5-8)3-6-9(17)10-11(18)14-13(20)15-12(10)19/h1-6,10,16H,(H2,14,15,18,19,20)/b6-3+", "smiles": "Oc1ccc(\\C=C\\C(=O)C2C(=O)NC(=S)NC2=O)cc1"}, {"compound_id": 3260012, "pref_name": "CHOLEST-4-ENE", "inchikey": "YWHWYTRNKBGSRE-HKQCOZBKSA-N", "inchi": "InChI=1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h11,19-20,22-25H,6-10,12-18H2,1-5H3", "smiles": "C1=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CCC1"}, {"compound_id": 3207557, "pref_name": "P-BUTOXYBENZYLAMINE HYDROCHLORIDE", "inchikey": "XNDZJLHEYBYZDC-UHFFFAOYSA-N", "inchi": 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"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C"}, {"compound_id": 3255873, "pref_name": "1 , 3 , 7 , 8-TETRABROMODIBENZO-P-DIOXIN", "inchikey": "DKKJDGGGXMTZKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br4O2/c13-5-1-8(16)12-11(2-5)17-9-3-6(14)7(15)4-10(9)18-12/h1-4H", "smiles": "Brc1cc(Br)c2Oc3cc(Br)c(Br)cc3Oc2c1"}, {"compound_id": 3256597, "pref_name": "VANITIOLIDE", "inchikey": "WQYRHRAZNNRDIA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NO3S/c1-15-11-8-9(2-3-10(11)14)12(17)13-4-6-16-7-5-13/h2-3,8,14H,4-7H2,1H3", "smiles": "S=C(C1=CC=C(O)C(OC)=C1)N2CCOCC2"}, {"compound_id": 3220681, "pref_name": "6,7,8,9,10,11,17,18-OCTAHYDRO-5H-DIBENZO(E,N)(1,4,8,12)DIOXADIAZACYCLOPENTADECINE", "inchikey": "CHCYHXIUMOKQRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O2/c1-3-8-18-16(6-1)14-20-10-5-11-21-15-17-7-2-4-9-19(17)23-13-12-22-18/h1-4,6-9,20-21H,5,10-15H2", "smiles": "C1CNCc2ccccc2OCCOc2c(CNC1)cccc2"}, {"compound_id": 3204677, "pref_name": "FEBANTEL", "inchikey": "HMCCXLBXIJMERM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)", "smiles": "COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC"}, {"compound_id": 3204777, "pref_name": "DIPHENYL (CHLOROMETHYL)PHOSPHONATE", "inchikey": "WGCJUPJNMGWDAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClO3P/c14-11-18(15,16-12-7-3-1-4-8-12)17-13-9-5-2-6-10-13/h1-10H,11H2", "smiles": "ClCP(=O)(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3231811, "pref_name": "DISODIUM 2-HEPTADECYL-1-[(SULPHONATOPHENYL)METHYL]-1H-BENZIMIDAZOLESULPHONATE", "inchikey": "XHUVXHCGXQEGLG-UHFFFAOYSA-L", "inchi": "InChI=1/C31H46N2O6S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31-32-29-19-17-18-20-30(29)33(31)25-26-22-27(40(34,35)36)24-28(23-26)41(37,38)39;;/h17-20,22-24H,2-16,21,25H2,1H3,(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2/rC31H44N2Na2O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31-32-29-19-17-18-20-30(29)33(31)25-26-22-27(42(36,37)40-34)24-28(23-26)43(38,39)41-35/h17-20,22-24H,2-16,21,25H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCc1nc2ccccc2n1Cc3cc(cc(c3)S(=O)(=O)O[Na])S(=O)(=O)O[Na]"}, {"compound_id": 3242365, "pref_name": "3-(DIMETHYLAMINO)-2-METHYLPROPAN-1-OL", "inchikey": "FZASHPCRPMSFEG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15NO/c1-6(5-8)4-7(2)3/h6,8H,4-5H2,1-3H3", "smiles": "OCC(C)CN(C)C"}, {"compound_id": 3453826, "pref_name": "S-SEC-BUTYL O-PROPYL 2-OXOOXAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "NALMPCOWUMYSQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20NO4PS/c1-4-7-15-16(13,17-9(3)5-2)11-6-8-14-10(11)12/h9H,4-8H2,1-3H3", "smiles": "CCCOP(=O)(SC(C)CC)N1CCOC1=O"}, {"compound_id": 3227549, "pref_name": "FLUAZURON", "inchikey": "YOWNVPAUWYHLQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)", "smiles": "C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)F"}, {"compound_id": 3201540, "pref_name": "MAGNESIUM NITRATE", "inchikey": "YIXJRHPUWRPCBB-UHFFFAOYSA-N", "inchi": "InChI=1/Mg.2NO3/c;2*2-1(3)4/q+2;2*-1", "smiles": "[Mg+2].[O-][N+](=O)[O-].[O-][N+](=O)[O-]"}, {"compound_id": 3200360, "pref_name": "[BIS(2-HYDROXYETHYL)]METHYL[2-[(1-OXOOCTADECYL)OXY]ETHYL]AMMONIUM METHYL SULPHATE", "inchikey": "BBFOCPUTMUUPRR-UHFFFAOYSA-N", "inchi": "InChI=1/C25H51NO4.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)30-23-20-26-24(18-21-27)19-22-28;1-5-6(2,3)4/h24,26-28H,2-23H2,1H3;1H3,(H,2,3,4)", "smiles": "O=C(OCC[NH2+]C(CCO)CCO)CCCCCCCCCCCCCCCCC.O=S(=O)([O-])OC"}, {"compound_id": 3199810, "pref_name": "BIS(3-AMINOPROPYL)CYCLOHEXYLAMINE", "inchikey": "BQUQUASUHNZZLS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27N3/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h12H,1-11,13-14H2", "smiles": "NCCCN(CCCN)C1CCCCC1"}, {"compound_id": 3227028, "pref_name": "ACETONITRILE, [(PHENYLSULFONYL)OXY]-", "inchikey": "SSOVHFPWMPUQOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO3S/c9-6-7-12-13(10,11)8-4-2-1-3-5-8/h1-5H,7H2", "smiles": "O=S(=O)(OCC#N)c1ccccc1"}, {"compound_id": 3221767, "pref_name": "ETHYL 1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLATE", "inchikey": "RGHMPTHWVVRXHW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-6,11,13H,2,7-8H2,1H3", "smiles": "O=C(OCC)C1NCC=2C=CC=CC2C1"}, {"compound_id": 3230062, "pref_name": "4-HYDROXY-3,5-DINITROBENZALDEHYDE", "inchikey": "DFAVWLKOYKKDFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)7(11)6(2-4)9(14)15/h1-3,11H", "smiles": "Oc1c(cc(C=O)cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3222751, "pref_name": "1-(4-HYDROXYPHENYL)-2-PYRROLIDIN-1-YLPROPAN-1-ONE", "inchikey": "BXBVOHKJJYOAGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO2/c1-10(14-8-2-3-9-14)13(16)11-4-6-12(15)7-5-11/h4-7,10,15H,2-3,8-9H2,1H3", "smiles": "CC(C(=O)c1ccc(cc1)O)N1CCCC1"}, {"compound_id": 3200902, "pref_name": "THIAMBUTOSINE", "inchikey": "JYCBKPOKWDDOOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3OS/c1-4-5-14-23-18-12-8-16(9-13-18)21-19(24)20-15-6-10-17(11-7-15)22(2)3/h6-13H,4-5,14H2,1-3H3,(H2,20,21,24)", "smiles": "CCCCOc1ccc(NC(=S)Nc2ccc(cc2)N(C)C)cc1"}, {"compound_id": 3260747, "pref_name": "N-ETHYL-3-PIPERIDYL BENZILATE", "inchikey": "OJYOTLHNSMYONM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3", "smiles": "CCN1CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3"}, {"compound_id": 2321183, "pref_name": "TETROFOSMIN", "inchikey": "QCWJONLQSHEGEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H40O4P2/c1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4/h5-18H2,1-4H3", "smiles": "CCOCCP(CCOCC)CCP(CCOCC)CCOCC"}, {"compound_id": 3257622, "pref_name": "P-ISOAMYLPHENOL", "inchikey": "YSNKZJBCZRIRQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9,12H,3-4H2,1-2H3", "smiles": "CC(C)CCc1ccc(O)cc1"}, {"compound_id": 3233975, "pref_name": "(E)-5-TRIDECYLIDENEFURAN-2(5H)-ONE", "inchikey": "UQSPNCHPSSEQIM-DTQAZKPQSA-N", "inchi": "InChI=1/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15-17(18)19-16/h13-15H,2-12H2,1H3", "smiles": "O=C1OC(C=C1)=CCCCCCCCCCCCC"}, {"compound_id": 2320289, "pref_name": "CALDARET MONOHYDRATE", "inchikey": "ZRQKZWAOIRVBFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3S.H2O/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13;/h2-3,8,12H,4-7H2,1H3,(H,14,15,16);1H2", "smiles": "Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.O"}, {"compound_id": 3429365, "pref_name": "2-{4-[3-(4-CHLOROPHENYL)PYRIDIN-2-YLMETHOXY]PHENYL}-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "QUYBNJXSAOXZHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H28ClN3O3/c33-24-13-8-21(9-14-24)27-7-4-18-34-29(27)20-39-26-15-10-22(11-16-26)31-35-28-19-23(32(37)38)12-17-30(28)36(31)25-5-2-1-3-6-25/h4,7-19,25H,1-3,5-6,20H2,(H,37,38)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4ncccc4c5ccc(Cl)cc5)cc3)n2C6CCCCC6"}, {"compound_id": 3195752, "pref_name": "2-PROPYLHEPTYL ALCOHOL, 4 EO", "inchikey": "FHGIBACQAYSPAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O5/c1-3-5-6-7-9-18(8-4-2)23-17-16-22-15-14-21-13-12-20-11-10-19/h18-19H,3-17H2,1-2H3", "smiles": "CCCCCCC(OCCOCCOCCOCCO)CCC"}, {"compound_id": 3210076, "pref_name": "CIS-1,3-DIMETHYLCYCLOHEXANE", "inchikey": "SGVUHPSBDNVHKL-OCAPTIKFSA-N", "inchi": "InChI=1/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3", "smiles": "CC1CCCC(C)C1"}, {"compound_id": 3254936, "pref_name": "1,16-HEXADECANEDIOL", "inchikey": "GJBXIPOYHVMPQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2", "smiles": "OCCCCCCCCCCCCCCCCO"}, {"compound_id": 3235067, "pref_name": "HEXAMETHYLENEDIAMINE HYDROCHLORIDE", "inchikey": "LDFVINFJZGUOAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2.ClH/c7-5-3-1-2-4-6-8;/h1-8H2;1H", "smiles": "C(CCCN)CC[NH3+].[Cl-]"}, {"compound_id": 3255616, "pref_name": "QUINONE", "inchikey": "UPDRCHOSPNAMLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O2/c21-15-8-9-17(22)14(11-15)12-20-16-7-4-10-19-18(16)13-5-2-1-3-6-13/h1-3,5-6,8,11,16,18-21H,4,7,9-10,12H2", "smiles": "c1ccc(cc1)C1C(CCCN1)NCC1=CC(=CCC1=O)O"}, {"compound_id": 3433088, "pref_name": "5-METHOXY-2-METHYL-3-(PROPYLAMINO)NAPHTHALENE-1,4-DIONE", "inchikey": "OIQPJEHNOIXXEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO3/c1-4-8-16-13-9(2)14(17)10-6-5-7-11(19-3)12(10)15(13)18/h5-7,16H,4,8H2,1-3H3", "smiles": "CCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O"}, {"compound_id": 3460461, "pref_name": "N-(1H-TETRAZOL-5-YL)-9H-PURIN-6-AMINE", "inchikey": "MTLJSHKZRIQMQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N9/c1-7-3-4(8-1)9-2-10-5(3)11-6-12-14-15-13-6/h1-2H,(H3,7,8,9,10,11,12,13,14,15)", "smiles": "N(c1nnn[nH]1)c2ncnc3[nH]cnc23"}, {"compound_id": 3458409, "pref_name": "3-((6-BENZYL-5-HYDROXY-2-OXO-4-PHENETHYLTETRAHYDROPYRIMIDIN-1(2H)-YL)METHYL)-N'-HYDROXYBENZIMIDAMIDE", "inchikey": "KEXFGVLHSFYUMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N4O3/c28-26(30-34)22-13-7-12-21(16-22)18-31-24(17-20-10-5-2-6-11-20)25(32)23(29-27(31)33)15-14-19-8-3-1-4-9-19/h1-13,16,23-25,32,34H,14-15,17-18H2,(H2,28,30)(H,29,33)", "smiles": "N\\C(=N\\O)\\c1cccc(CN2C(Cc3ccccc3)C(O)C(CCc4ccccc4)NC2=O)c1"}, {"compound_id": 3453057, "pref_name": "2-(1-(4-(4-(2-METHOXYBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "ONABKEPUDGOLLH-ZDETVGHWSA-N", "inchi": "InChI=1S/C21H21N5O2S/c1-13(24-25-21(22)29)15-8-10-17(11-9-15)26-14(2)23-18(20(26)27)12-16-6-4-5-7-19(16)28-3/h4-12H,1-3H3,(H3,22,25,29)/b18-12+,24-13+", "smiles": "COc1ccccc1\\C=C/2\\N=C(C)N(C2=O)c3ccc(cc3)\\C(=N\\NC(=S)N)\\C"}, {"compound_id": 3259724, "pref_name": "1-(2-HYDROXYETHYL)-2-HYDROXYMETHYL-5-NITROIMIDAZOLE", "inchikey": "AEHPOYAOLCAMIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2", "smiles": "[O-][N+](=O)c1cnc(n1CCO)CO"}, {"compound_id": 3440857, "pref_name": "BIS(4-TERT-BUTYL-BENZYL)-[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YL-PROPYL]AMINE", "inchikey": "PQFOCGTWWBRCCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H40Cl2N4/c1-32(2,3)27-11-7-24(8-12-27)18-38(19-25-9-13-28(14-10-25)33(4,5)6)20-26(21-39-23-36-22-37-39)30-16-15-29(34)17-31(30)35/h7-17,22-23,26H,18-21H2,1-6H3", "smiles": "CC(C)(C)c1ccc(CN(CC(Cn2cncn2)c3ccc(Cl)cc3Cl)Cc4ccc(cc4)C(C)(C)C)cc1"}, {"compound_id": 3460450, "pref_name": "N-(6-((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)PYRIDIN-3-YL)FURAN-2-CARBOXAMIDE", "inchikey": "YAGASHIAHLDRBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O5/c1-12-9-19(23)27-17-10-14(5-6-15(12)17)26-18-7-4-13(11-21-18)22-20(24)16-3-2-8-25-16/h2-11H,1H3,(H,22,24)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)c4occc4)cn3)ccc12"}, {"compound_id": 3455722, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "KMOIIVVHYWSIQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23Cl2IN2O5S/c1-22(2,13-33(3,30)31)27-21(29)19-16(5-4-6-17(19)25)20(28)26-14-7-9-15(10-8-14)32-12-11-18(23)24/h4-11H,12-13H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "CC(C)(CS(=O)(=O)C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2"}, {"compound_id": 3427223, "pref_name": "N-(HEXAMETHYLENEIMINO)METHYLENEBISPHOSPHONIC ACID", "inchikey": "ZHTLUMYTKGBLAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)8-5-3-1-2-4-6-8/h7H,1-6H2,(H2,9,10,11)(H2,12,13,14)", "smiles": "OP(=O)(O)C(N1CCCCCC1)P(=O)(O)O"}, {"compound_id": 3239374, "pref_name": "OCTADECYL 2-HEXYLDECANOATE", "inchikey": "SHINCAFTGSFLIN-UHFFFAOYSA-N", "inchi": "InChI=1/C34H68O2/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-24-26-29-32-36-34(35)33(30-27-12-9-6-3)31-28-25-14-11-8-5-2/h33H,4-32H2,1-3H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCC)C(CCCCCC)CCCCCCCC"}, {"compound_id": 3223750, "pref_name": "C10-ALKYL SULFATE C", "inchikey": "FKIFMTDDBRLCRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O4S/c1-3-5-7-9-10(8-6-4-2)14-15(11,12)13/h10H,3-9H2,1-2H3,(H,11,12,13)", "smiles": "CCCCCC(CCCC)OS(=O)(=O)O"}, {"compound_id": 3207107, "pref_name": "FENPYROXIMATE", "inchikey": "YYJNOYZRYGDPNH-MFKUBSTISA-N", "inchi": "InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+", "smiles": "Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C"}, {"compound_id": 3237731, "pref_name": "N-BENZOYL-2'-DEOXYADENOSINE 3'-BENZOATE", "inchikey": "GRASBJRYLQJMMU-IPMKNSEASA-N", "inchi": "InChI=1/C24H21N5O5/c30-12-18-17(34-24(32)16-9-5-2-6-10-16)11-19(33-18)29-14-27-20-21(25-13-26-22(20)29)28-23(31)15-7-3-1-4-8-15/h1-10,13-14,17-19,30H,11-12H2,(H,25,26,28,31)", "smiles": "O=C(OC1CC(OC1CO)N2C=NC=3C(=NC=NC32)NC(=O)C=4C=CC=CC4)C=5C=CC=CC5"}, {"compound_id": 3211589, "pref_name": "17\u0391-BOLDENONE", "inchikey": "RSIHSRDYCUFFLA-KZYORJDKSA-N", "inchi": "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1", "smiles": "O[C@H]1[C@]2(C)[C@](CC1)([H])[C@@](CC3)([H])[C@]([C@@](C)(C=C4)C3=CC4=O)([H])CC2"}, {"compound_id": 3261555, "pref_name": "ISOMALTOTRIOSE", "inchikey": "FBJQEBRMDXPWNX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2", "smiles": "OCC1OC(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O"}, {"compound_id": 3449374, "pref_name": "1-CYANO-1-HYDROXY-2-PROPENE", "inchikey": "WKFMHXZXCCJSJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO/c1-2-4(6)3-5/h2,4,6H,1H2", "smiles": "OC(C=C)C#N"}, {"compound_id": 3201559, "pref_name": "2-CYCLOPENTYL-5,6,7,8-TETRAHYDRO-1-NAPHTHOL", "inchikey": "PRXDHKJRAGSLNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O/c16-15-13-8-4-3-7-12(13)9-10-14(15)11-5-1-2-6-11/h9-11,16H,1-8H2", "smiles": "Oc1c(ccc2c1CCCC2)C1CCCC1"}, {"compound_id": 3238454, "pref_name": "2-[5-[2-[4-[[2-BUTYL-5-CHLORO-4-(HYDROXYMETHYL)-1H-IMIDAZOL-3-IUM-3-YL]METHYL]PHENYL]PHENYL]-1,5-DIHYDROTETRAZOL-2-YL]-6-(DIHYDROXYMETHYL)OXANE-3,4,5-TRIOL", "inchikey": "SRIGUAVCZXEAHJ-UHFFFAOYSA-O", "inchi": "InChI=1S/C28H35ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-33-35(32-26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,26-28,32,36-41H,2-3,8,13-14H2,1H3/p+1", "smiles": "CCCCC1=[NH+]C(=C(CO)N1Cc1ccc(cc1)c1ccccc1C1N=NN(C2C(C(C(C(C(O)O)O2)O)O)O)N1)Cl"}, {"compound_id": 3435737, "pref_name": "R(-)-6-[4-(3-NITROBENZAL)AMINO]PHENYL-5-METHYL-4,5-DIHYDRO-3(2H)-PYRIDAZINONE", "inchikey": "MJNHPFLOEODCLF-ZGXHQARYSA-N", "inchi": "InChI=1S/C18H16N4O3/c1-12-9-17(23)20-21-18(12)14-5-7-15(8-6-14)19-11-13-3-2-4-16(10-13)22(24)25/h2-8,10-12H,9H2,1H3,(H,20,23)/b19-11+/t12-/m1/s1", "smiles": "C[C@@H]1CC(=O)NN=C1c2ccc(cc2)\\N=C\\c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3215769, "pref_name": "OCTYL 2-METHYLISOCROTONATE", "inchikey": "JNHPLASQNDHBJH-XGICHPGQSA-N", "inchi": "InChI=1/C13H24O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h5H,4,6-11H2,1-3H3", "smiles": "O=C(OCCCCCCCC)C(=CC)C"}, {"compound_id": 3451343, "pref_name": "N-ACETYL-4-(2,5-DIMETHYLPYRROL-1-YL)BENZOIC ACID HYDRAZIDE", "inchikey": "DSZBJMSILUZFNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O2/c1-10-4-5-11(2)18(10)14-8-6-13(7-9-14)15(20)17-16-12(3)19/h4-9H,1-3H3,(H,16,19)(H,17,20)", "smiles": "CC(=O)NNC(=O)c1ccc(cc1)n2c(C)ccc2C"}, {"compound_id": 3200370, "pref_name": "2',3',4'-TRIMETHOXYACETOPHENONE", "inchikey": "PKNAATJMQOUREZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-7(12)8-5-6-9(13-2)11(15-4)10(8)14-3/h5-6H,1-4H3", "smiles": "COc1c(OC)c(OC)c(cc1)C(=O)C"}, {"compound_id": 3217565, "pref_name": "DECANEDIOIC ACID, BIS(1-METHYLETHYL) ESTER", "inchikey": "XFKBBSZEQRFVSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O4/c1-13(2)19-15(17)11-9-7-5-6-8-10-12-16(18)20-14(3)4/h13-14H,5-12H2,1-4H3", "smiles": "CC(C)OC(=O)CCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3238198, "pref_name": "BROMODIIODOMETHANE", "inchikey": "PTGIGXMFLYACDM-UHFFFAOYSA-N", "inchi": "InChI=1S/CHBrI2/c2-1(3)4/h1H", "smiles": "BrC(I)I"}, {"compound_id": 2324770, "pref_name": "BLZ945", "inchikey": "ADZBMFGQQWPHMJ-RHSMWYFYSA-N", "inchi": "InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1", "smiles": "CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1"}, {"compound_id": 3235004, "pref_name": "ISOPENTYL 2-METHYLCROTONATE", "inchikey": "ZARFDQHJMNVNLE-WEVVVXLNSA-N", "inchi": "InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5+", "smiles": "CC=C(/C)C(=O)OCCC(C)C"}, {"compound_id": 3459471, "pref_name": "2,3-DIMETHOXY-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "HRXPOTRLVIPBBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O5S2/c1-23-13-5-3-4-12(14(13)24-2)15(20)19-16(25)18-10-6-8-11(9-7-10)26(17,21)22/h3-9H,1-2H3,(H2,17,21,22)(H2,18,19,20,25)", "smiles": "COc1cccc(C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)N)c1OC"}, {"compound_id": 3440633, "pref_name": "(Z)-3-AMINO-1-(3-BROMOPHENYL)-4,4,4-TRIFLUOROBUT-2-EN-1-ONE", "inchikey": "CZMROHSCGBGSDD-UITAMQMPSA-N", "inchi": "InChI=1S/C10H7BrF3NO/c11-7-3-1-2-6(4-7)8(16)5-9(15)10(12,13)14/h1-5H,15H2/b9-5-", "smiles": "N\\C(=C/C(=O)c1cccc(Br)c1)\\C(F)(F)F"}, {"compound_id": 3208968, "pref_name": "CLOMEPROP", "inchikey": "BDQWWOHKFDSADC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl2NO2/c1-10-13(17)8-9-14(15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20)", "smiles": "CC(Oc1ccc(Cl)c(C)c1Cl)C(=O)Nc1ccccc1"}, {"compound_id": 3207798, "pref_name": "5-BROMOPYRIDINE-2,3-DIAMINE", "inchikey": "YRGMYJUKFJPNPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6BrN3/c6-3-1-4(7)5(8)9-2-3/h1-2H,7H2,(H2,8,9)", "smiles": "Nc1cc(Br)c[nH+]c1N"}, {"compound_id": 3252524, "pref_name": "HEXAFLUOROGLUTARYL CHLORIDE", "inchikey": "QOLALWJWCONGMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5Cl2F6O2/c6-1(14)3(8,9)5(12,13)4(10,11)2(7)15", "smiles": "FC(F)(C(Cl)=O)C(F)(F)C(F)(F)C(Cl)=O"}, {"compound_id": 3453037, "pref_name": "1-METHYL-2,3-DIPHENYL-3,4-DIHYDRO-1HBENZO[E][1,2,4]TRIAZEPIN-5(2H)-ONE", "inchikey": "ORNGYUUCGAIWLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O/c1-23-19-15-9-8-14-18(19)20(25)22-24(17-12-6-3-7-13-17)21(23)16-10-4-2-5-11-16/h2-15,21H,1H3,(H,22,25)", "smiles": "CN1C(N(NC(=O)c2ccccc12)c3ccccc3)c4ccccc4"}, {"compound_id": 3235012, "pref_name": "3-DESMETHYL-F8426-CHLOROPROPIONIC ACID", "inchikey": "BFYWHGADLYLBOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2F3N3O3/c13-6-3-8(15)9(2-5(6)1-7(14)10(21)22)20-12(23)19(4-18-20)11(16)17/h2-4,7,11H,1H2,(H,21,22)", "smiles": "O=C(O)C(Cl)Cc1cc(c(F)cc1Cl)N2N=CN(C2=O)C(F)F"}, {"compound_id": 3226755, "pref_name": "2-ISOPROPYLVALERIC ACID", "inchikey": "ODPKTGAWWHZBOY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-4-5-7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)", "smiles": "O=C(O)C(CCC)C(C)C"}, {"compound_id": 3240843, "pref_name": "PHENYLMERCURY DIMETHYLDITHIOCARBAMATE", "inchikey": "FDIYOTSIIQEQSA-UHFFFAOYSA-M", "inchi": "InChI=1/C6H5.C3H7NS2.Hg/c1-2-4-6-5-3-1;1-4(2)3(5)6;/h1-5H;1-2H3,(H,5,6);/q;;+1/p-1/rC6H5Hg.C3H7NS2/c7-6-4-2-1-3-5-6;1-4(2)3(5)6/h1-5H;1-2H3,(H,5,6)/q+1;/p-1", "smiles": "CN(C)C(=S)[S-].[Hg+]c1ccccc1"}, {"compound_id": 3448344, "pref_name": "2-MESITYL-6,7-DIMETHYLTETRAHYDRO-1H-PYRAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DIONE", "inchikey": "WMNLWBGBTFLPMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O2/c1-10-6-11(2)15(12(3)7-10)16-17(21)19-8-13(4)14(5)9-20(19)18(16)22/h6-7,13-14,16H,8-9H2,1-5H3", "smiles": "CC1CN2N(CC1C)C(=O)C(C2=O)c3c(C)cc(C)cc3C"}, {"compound_id": 2123408, "pref_name": "CHLORDIAZEPOXIDE HYDROCHLORIDE", "inchikey": "DMLFJMQTNDSRFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O.ClH/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;/h2-9H,10H2,1H3,(H,18,19);1H", "smiles": "CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1.Cl"}, {"compound_id": 3230538, "pref_name": "2-HYDROXY-2-METHYL-7-PHENYLPENTADECAN-3-ONE", "inchikey": "NRQOJDAHMFRJKC-UHFFFAOYSA-N", "inchi": "InChI=1/C22H36O2/c1-4-5-6-7-8-10-14-20(19-15-11-9-12-16-19)17-13-18-21(23)22(2,3)24/h9,11-12,15-16,20,24H,4-8,10,13-14,17-18H2,1-3H3", "smiles": "O=C(CCCC(C=1C=CC=CC1)CCCCCCCC)C(O)(C)C"}, {"compound_id": 3214507, "pref_name": "5-AMINO-2-ANILINOPYRIDINE MONOHYDROCHLORIDE", "inchikey": "MNGBLMSZAYCLBI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11N3.ClH/c12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10;/h1-8H,12H2,(H,13,14);1H", "smiles": "Cl.N=1C=C(N)C=CC1NC=2C=CC=CC2"}, {"compound_id": 3206924, "pref_name": "BUTYLACETYLAMINOPROPIONIC ACID", "inchikey": "WMAWRVIWKUQQNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO3/c1-3-4-6-10(8(2)11)7-5-9(12)13/h3-7H2,1-2H3,(H,12,13)", "smiles": "CCCCN(CCC(O)=O)C(C)=O"}, {"compound_id": 3212199, "pref_name": "SEC-OCTYL 5-OXO-L-PROLINATE", "inchikey": "MVSOKKKPBUGRQS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H23NO3/c1-3-4-5-6-7-10(2)17-13(16)11-8-9-12(15)14-11/h10-11H,3-9H2,1-2H3,(H,14,15)", "smiles": "O=C1NC(C(=O)OC(C)CCCCCC)CC1"}, {"compound_id": 3459459, "pref_name": "4-CHLORO-N-[(6-NITROQUINOXALIN-2-YL)METHYL]BENZENAMINE", "inchikey": "ZPQWOJDBYVYIHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN4O2/c16-10-1-3-11(4-2-10)17-8-12-9-18-15-7-13(20(21)22)5-6-14(15)19-12/h1-7,9,17H,8H2", "smiles": "[O-][N+](=O)c1ccc2nc(CNc3ccc(Cl)cc3)cnc2c1"}, {"compound_id": 3442632, "pref_name": "5-(4-(3-(4-(4-FLUORO-3-METHYLPHENOXY)-2-PROPYLPHENOXY)PROPOXY)PHENYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "ONQVKTJEVCDNKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28FNO5S/c1-3-5-20-17-23(35-22-10-12-24(29)18(2)16-22)11-13-25(20)34-15-4-14-33-21-8-6-19(7-9-21)26-27(31)30-28(32)36-26/h6-13,16-17,26H,3-5,14-15H2,1-2H3,(H,30,31,32)", "smiles": "CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 2126106, "pref_name": "CADAZOLID", "inchikey": "XWFCFMXQTBGXQW-GOSISDBHSA-N", "inchi": "InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1", "smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5C[C@H](CO)OC5=O)cc4F)CC3)c(F)cc2c1=O"}, {"compound_id": 3234208, "pref_name": "5-(AMINOSULPHONYL)-N-(2,5-DICHLOROPENTYL)-2-METHOXYBENZAMIDE", "inchikey": "QTWZISKLRIHFNO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18Cl2N2O4S/c1-21-12-5-4-10(22(16,19)20)7-11(12)13(18)17-8-9(15)3-2-6-14/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)(H2,16,19,20)", "smiles": "O=C(NCC(Cl)CCCCl)C1=CC(=CC=C1OC)S(=O)(=O)N"}, {"compound_id": 2125491, "pref_name": "TOPOTECAN HYDROCHLORIDE", "inchikey": "DGHHQBMTXTWTJV-BQAIUKQQSA-N", "inchi": "InChI=1S/C23H23N3O5.ClH/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20;/h5-8,27,30H,4,9-11H2,1-3H3;1H/t23-;/m0./s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl"}, {"compound_id": 3257447, "pref_name": "PHENOL, 2,6-DIMETHYL-4-NITROSO-", "inchikey": "JLGGFXVVFUIJBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,10H,1-2H3", "smiles": "Cc1cc(cc(C)c1O)N=O"}, {"compound_id": 3220180, "pref_name": "N-DESMETHYLSERTRALINE", "inchikey": "SRPXSILJHWNFMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2", "smiles": "c1ccc2c(c1)C(CCC2N)c1ccc(c(c1)Cl)Cl"}, {"compound_id": 3250709, "pref_name": "TETRALITHIUM 4-AMINO-6-[[4-[2-[4-[(2,4-DIAMINOPHENYL)AZO]-2-SULPHONATOPHENYL]VINYL]-3-SULPHONATOPHENYL]AZO]-5-HYDROXY-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "GVCKRNAGXPCVBW-VRZBPFSNSA-J", "inchi": "InChI=1/C36H28N10O15S4.4Li/c37-21-5-12-27(26(38)15-21)43-41-23-6-3-18(28(16-23)62(50,51)52)1-2-19-4-7-24(17-29(19)63(53,54)55)42-45-35-31(65(59,60)61)14-20-13-30(64(56,57)58)34(33(39)32(20)36(35)47)44-40-22-8-10-25(11-9-22)46(48)49;;;;/h1-17,47H,37-39H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;/q;4*+1/p-4", "smiles": "[Li+].[Li+].[Li+].[Li+].O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC4=CC=C(C=CC5=CC=C(N=NC6=CC=C(N)C=C6N)C=C5S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-])=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1"}, {"compound_id": 3243610, "pref_name": "2-METHYLHEPTYL ACRYLATE", "inchikey": "IJGPXKDCRJMTQS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-4-6-7-8-10(3)9-13-11(12)5-2/h5,10H,2,4,6-9H2,1,3H3", "smiles": "O=C(OCC(C)CCCCC)C=C"}, {"compound_id": 3244179, "pref_name": "(1R)-1,8,8-TRIMETHYL-3-OXABICYCLO[3.2.1]OCTANE-2,4-DIONE", "inchikey": "VFZDNKRDYPTSTP-TYICEKJOSA-N", "inchi": "InChI=1/C10H14O3/c1-9(2)6-4-5-10(9,3)8(12)13-7(6)11/h6H,4-5H2,1-3H3", "smiles": "CC1(C)C2CC[C@@]1(C)C(=O)OC2=O"}, {"compound_id": 3239462, "pref_name": "BUTYL 3-METHYLBUTANOATE", "inchikey": "AYWJSCLAAPJZEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3", "smiles": "CCCCOC(=O)CC(C)C"}, {"compound_id": 2320002, "pref_name": "ISOXSUPRINE", "inchikey": "BMUKKTUHUDJSNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3", "smiles": "CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1"}, {"compound_id": 3429938, "pref_name": "(13AS,14S)-2,3,6,7-TETRAMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-OL ", "inchikey": "JWHWLMNMGLICQZ-MHECFPHRSA-N", "inchi": "InChI=1S/C24H27NO5/c1-27-19-8-13-14-9-20(28-2)22(30-4)11-16(14)23-17(15(13)10-21(19)29-3)12-25-7-5-6-18(25)24(23)26/h8-11,18,24,26H,5-7,12H2,1-4H3/t18-,24+/m0/s1", "smiles": "COc1cc2c3CN4CCC[C@H]4[C@@H](O)c3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 3198605, "pref_name": "4-[(2-METHYLBUTOXY)CARBONYL]PHENYL 4-(HEXYLOXY)BENZOATE", "inchikey": "PFFXLOXLWSVOSP-UHFFFAOYSA-N", "inchi": "InChI=1/C25H32O5/c1-4-6-7-8-17-28-22-13-9-21(10-14-22)25(27)30-23-15-11-20(12-16-23)24(26)29-18-19(3)5-2/h9-16,19H,4-8,17-18H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)C(=O)OCC(C)CC)C2=CC=C(OCCCCCC)C=C2"}, {"compound_id": 3430711, "pref_name": "7-(4-(2,3-DIHYDROBENZO[B][1,4]DIOXIN-2-OYL)(PIPERAZIN-1-YL))-1-(4-FLUOROPHENYL)-1,4-DIHYDRO-6-NITRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "MXWGQGGIBYHTFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H23FN4O8/c30-17-5-7-18(8-6-17)33-15-20(29(37)38)27(35)19-13-23(34(39)40)22(14-21(19)33)31-9-11-32(12-10-31)28(36)26-16-41-24-3-1-2-4-25(24)42-26/h1-8,13-15,26H,9-12,16H2,(H,37,38)", "smiles": "OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCN(CC4)C(=O)C5COc6ccccc6O5)c(cc3C1=O)[N+](=O)[O-]"}, {"compound_id": 3226518, "pref_name": "1,3-DICHLOROBUTAN-2-ONE", "inchikey": "HAOIWZWGAUKVBO-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6Cl2O/c1-3(6)4(7)2-5/h3H,2H2,1H3", "smiles": "O=C(CCl)C(Cl)C"}, {"compound_id": 3208459, "pref_name": "THIODIGLYCOLIC ACID", "inchikey": "UVZICZIVKIMRNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)", "smiles": "OC(=O)CSCC(O)=O"}, {"compound_id": 3446840, "pref_name": "PROPIONIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER", "inchikey": "PTOYQFGGBXYCIN-YDNQXUAWSA-N", "inchi": "InChI=1S/C29H24N2O7/c1-3-24(32)38-28-16-11-22-21(36-13-37-22)10-15(16)25(26-17(28)12-35-29(26)33)14-8-20-27(23(9-14)34-2)31-19-7-5-4-6-18(19)30-20/h4-11,17,25-26,28H,3,12-13H2,1-2H3/t17-,25+,26-,28+/m0/s1", "smiles": "CCC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c4nc5ccccc5nc4c3)c6cc7OCOc7cc16"}, {"compound_id": 2130970, "pref_name": "FLUPENTIXOL", "inchikey": "NJMYODHXAKYRHW-DVZOWYKESA-N", "inchi": "InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-", "smiles": "OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"}, {"compound_id": 3256793, "pref_name": "5-AMINO-4-HYDROXYTOLUENE-3-SULPHONIC ACID", "inchikey": "GXINVVNDQWECJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO4S/c1-4-2-5(8)7(9)6(3-4)13(10,11)12/h2-3,9H,8H2,1H3,(H,10,11,12)", "smiles": "Cc1cc(N)c(O)c(c1)S(=O)(=O)O"}, {"compound_id": 3254696, "pref_name": "N~2~-[3-(TRIFLUOROMETHYL)PHENYL]-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "LVURQKNAXNXJLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8F3N5/c11-10(12,13)6-2-1-3-7(4-6)17-9-16-5-15-8(14)18-9/h1-5H,(H3,14,15,16,17,18)", "smiles": "C1=CC(=CC(=C1)NC2=NC=NC(=N2)N)C(F)(F)F"}, {"compound_id": 3228011, "pref_name": "TRIBROMOPHENOLS", "inchikey": "OUCSIUCEQVCDEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Br3O/c7-3-1-2-4(10)6(9)5(3)8/h1-2,10H", "smiles": "Oc1ccc(Br)c(Br)c1Br"}, {"compound_id": 3224929, "pref_name": "1,3-DIETHYLBENZENE", "inchikey": "AFZZYIJIWUTJFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3", "smiles": "CCc1cccc(CC)c1"}, {"compound_id": 3261952, "pref_name": "ETHYL (Z)-3-(1,3-BENZODIOXOL-5-YL)ACRYLATE", "inchikey": "PTMOFMXIIKUMTA-XQRVVYSFSA-N", "inchi": "InChI=1/C12H12O4/c1-2-14-12(13)6-4-9-3-5-10-11(7-9)16-8-15-10/h3-7H,2,8H2,1H3", "smiles": "CCOC(=O)C=C/c1ccc2OCOc2c1"}, {"compound_id": 2319448, "pref_name": "SULCARDINE", "inchikey": "SYZGIWXQGIBJGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33N3O4S/c1-31-22-6-8-23(9-7-22)32(29,30)25-16-19-14-20(17-26-10-2-3-11-26)24(28)21(15-19)18-27-12-4-5-13-27/h6-9,14-15,25,28H,2-5,10-13,16-18H2,1H3", "smiles": "COc1ccc(S(=O)(=O)NCc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1"}, {"compound_id": 2125896, "pref_name": "AZELNIDIPINE", "inchikey": "ZKFQEACEUNWPMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3", "smiles": "CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1"}, {"compound_id": 3248013, "pref_name": "PROPANEDIOIC ACID, BIS[[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]METHYL]-, BIS[2,2,6,6-TETRAMETHYL-1-(1-OXO-2-PROPENYL)-4-PIPERIDINYL] ESTER", "inchikey": "ZVKKVSDZZGHJID-UHFFFAOYSA-N", "inchi": "InChI=1S/C57H86N2O8/c1-23-43(60)58-53(15,16)31-37(32-54(58,17)18)66-47(64)57(29-35-25-39(49(3,4)5)45(62)40(26-35)50(6,7)8,30-36-27-41(51(9,10)11)46(63)42(28-36)52(12,13)14)48(65)67-38-33-55(19,20)59(44(61)24-2)56(21,22)34-38/h23-28,37-38,62-63H,1-2,29-34H2,3-22H3", "smiles": "CC(C)(C)c1cc(CC(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)(C(=O)OC2CC(C)(C)N(C(=O)C=C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C(=O)C=C)C(C)(C)C2)cc(c1O)C(C)(C)C"}, {"compound_id": 3247971, "pref_name": "1-METHYLPYRIDINIUM CHLORIDE", "inchikey": "QAIGYXWRIHZZAA-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H8N.ClH/c1-7-5-3-2-4-6-7;/h2-6H,1H3;1H/q+1;/p-1", "smiles": "[Cl-].C[n+]1ccccc1"}, {"compound_id": 3262354, "pref_name": "2-METHYLALLYL 2-BUTENOATE", "inchikey": "WKMKXWTZXKHHBV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O2/c1-4-5-8(9)10-6-7(2)3/h4-5H,2,6H2,1,3H3", "smiles": "O=C(OCC(=C)C)C=CC"}, {"compound_id": 3217134, "pref_name": "2-ETHOXY-5-(4,5-DIHYDRO-3-HEPTADECYL-5-OXO-1H-PYRAZOL-1-YL)BENZENESULPHONIC ACID", "inchikey": "MBDGSYNKUXTZRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H46N2O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-28(31)30(29-24)25-20-21-26(35-4-2)27(23-25)36(32,33)34/h20-21,23H,3-19,22H2,1-2H3,(H,32,33,34)", "smiles": "CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)c1cc(c(OCC)cc1)S(=O)(=O)O"}, {"compound_id": 3437218, "pref_name": "ETHYL METHYL 2,6-DIMETHYL-4-[4-(6-METHYL-4-OXO-4H-PYRAN-2-YL)-PHENYL]-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "JSNMKIAPFVDYAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25NO6/c1-6-30-24(28)21-15(4)25-14(3)20(23(27)29-5)22(21)17-9-7-16(8-10-17)19-12-18(26)11-13(2)31-19/h7-12,22,25H,6H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)C3=CC(=O)C=C(C)O3)C(=O)OC)C"}, {"compound_id": 3206627, "pref_name": "ETHYL PENT-2-EN-1-OATE", "inchikey": "AGMKVZDPATUSMS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-3-5-6-7(8)9-4-2/h5-6H,3-4H2,1-2H3", "smiles": "O=C(OCC)C=CCC"}, {"compound_id": 3240291, "pref_name": "MOENOMYCIN C3", "inchikey": "DFQZWYLZYYMFBA-LFGINJAFSA-N", "inchi": "InChI=1S/C63H98N5O28P/c1-29(2)16-15-18-30(3)19-20-32(5)23-26-62(10,11)25-14-13-17-31(4)24-27-86-39(56(80)81)28-87-97(84,85)96-60-51(52(95-61(65)82)63(12,83)53(94-60)54(64)78)93-58-42(67-36(9)70)43(73)48(33(6)89-58)90-57-41(66-35(8)69)44(74)49(34(7)88-57)91-59-47(77)45(75)46(76)50(92-59)55(79)68-40-37(71)21-22-38(40)72/h14,16,19,24-25,33-34,39,41-53,57-60,71,73-77,83H,5,13,15,17-18,20-23,26-28H2,1-4,6-12H3,(H2,64,78)(H2,65,82)(H,66,69)(H,67,70)(H,68,79)(H,80,81)(H,84,85)/b25-14+,30-19+,31-24-/t33-,34-,39-,41-,42-,43-,44-,45+,46-,47-,48-,49-,50+,51-,52-,53-,57+,58+,59-,60-,63+/m1/s1", "smiles": "C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@]([C@H](O[C@@H]2OP(=O)(O)OC[C@H](C(=O)O)OC/C=C(/C)CC/C=C/C(C)(C)CCC(=C)C/C=C(C)/CCC=C(C)C)C(=O)N)(C)O)OC(=O)N)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)NC5=C(CCC5=O)O)O)O)O)O)NC(=O)C"}, {"compound_id": 3261205, "pref_name": "PERBENZOIC ACID", "inchikey": "XCRBXWCUXJNEFX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6O3/c8-7(10-9)6-4-2-1-3-5-6/h1-5,9H", "smiles": "O=C(OO)C=1C=CC=CC1"}, {"compound_id": 3437496, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(2,5-DICHLOROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "ZNJGVOLIURCUHL-ULIFNZDWSA-N", "inchi": "InChI=1S/C28H23Cl3N4O2/c1-37-22-10-7-18(8-11-22)23-17-26(36)35(21-6-4-5-19(29)15-21)28(34-13-2-3-14-34)27(23)33-32-25-16-20(30)9-12-24(25)31/h4-12,15-17H,2-3,13-14H2,1H3/b33-32+", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2N=Nc3cc(Cl)ccc3Cl)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3205269, "pref_name": "44-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXATETRATETRACONTYL NONANOATE", "inchikey": "PGSHGFBUFBCXFA-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCC"}, {"compound_id": 3216558, "pref_name": "1,2-DIALLYLOXYBENZENE", "inchikey": "GZWLFCGQNCRLIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-3-9-13-11-7-5-6-8-12(11)14-10-4-2/h3-8H,1-2,9-10H2", "smiles": "C=CCOc1c(OCC=C)cccc1"}, {"compound_id": 3219648, "pref_name": "ANTHRACENE, 9,10-DIETHOXY-", "inchikey": "GJNKQJAJXSUJBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O2/c1-3-19-17-13-9-5-7-11-15(13)18(20-4-2)16-12-8-6-10-14(16)17/h5-12H,3-4H2,1-2H3", "smiles": "CCOc1c2ccccc2c(OCC)c2c1cccc2"}, {"compound_id": 3195219, "pref_name": "BENZAMIDE, N-[3-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]-", "inchikey": "OYTLLQHYKCEMGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O3/c20-11-9-19(10-12-21)16-8-4-7-15(13-16)18-17(22)14-5-2-1-3-6-14/h1-8,13,20-21H,9-12H2,(H,18,22)", "smiles": "OCCN(CCO)c1cccc(NC(=O)c2ccccc2)c1"}, {"compound_id": 3225717, "pref_name": "SODIUM 2,6-BIS[(2,4-DIAMINOPHENYL)AZO]TOLUENE-4-SULPHONATE", "inchikey": "ODZGTLPZEBZJSP-UHFFFAOYSA-M", "inchi": "InChI=1/C19H20N8O3S.Na/c1-10-18(26-24-16-4-2-11(20)6-14(16)22)8-13(31(28,29)30)9-19(10)27-25-17-5-3-12(21)7-15(17)23;/h2-9H,20-23H2,1H3,(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(N=NC2=CC=C(N)C=C2N)=C(C(N=NC3=CC=C(N)C=C3N)=C1)C"}, {"compound_id": 3238378, "pref_name": "ACETIC ACID, 2,2'-[(9,10-DIHYDRO-9,10-DIOXO-1,8-ANTHRACENEDIYL)DIIMINO]BIS[2-OXO-", "inchikey": "XJRBIGZLFUAVPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10N2O8/c21-13-7-3-1-5-9(19-15(23)17(25)26)11(7)14(22)12-8(13)4-2-6-10(12)20-16(24)18(27)28/h1-6H,(H,19,23)(H,20,24)(H,25,26)(H,27,28)", "smiles": "OC(=O)C(=O)Nc1cccc2c1C(=O)c1c(cccc1NC(=O)C(=O)O)C2=O"}, {"compound_id": 3445951, "pref_name": "3-(4-FLUOROPHENYL)-2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)PROPANOIC ACID", "inchikey": "LKMMRCJQXIHUGE-WGLDCMSFSA-N", "inchi": "InChI=1S/C40H58FNO4/c1-35(2)18-20-40(24-33(44)42-29(34(45)46)22-25-8-10-26(41)11-9-25)21-19-38(6)27(28(40)23-35)12-13-31-37(5)16-15-32(43)36(3,4)30(37)14-17-39(31,38)7/h8-12,28-32,43H,13-24H2,1-7H3,(H,42,44)(H,45,46)/t28-,29?,30-,31+,32-,37-,38+,39+,40+/m0/s1", "smiles": "CC1(C)CC[C@]2(CC(=O)NC(Cc3ccc(F)cc3)C(=O)O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]2C1"}, {"compound_id": 3438869, "pref_name": "N-[8-METHYL-4-(4-O-TOLYLPIPERAZIN-1-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOXALIN-1-YL]ACETAMIDE", "inchikey": "WHONFOZCDPOREV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N7O/c1-15-8-9-18-20(14-15)30-22(26-27-23(30)24-17(3)31)21(25-18)29-12-10-28(11-13-29)19-7-5-4-6-16(19)2/h4-9,14H,10-13H2,1-3H3,(H,24,27,31)", "smiles": "CC(=O)Nc1nnc2c(nc3ccc(C)cc3n12)N4CCN(CC4)c5ccccc5C"}, {"compound_id": 2128458, "pref_name": "TIAGABINE", "inchikey": "PBJUNZJWGZTSKL-MRXNPFEDSA-N", "inchi": "InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1", "smiles": "Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C"}, {"compound_id": 3225445, "pref_name": "N2-[(2-NITROPHENYL)THIO]-L-ASPARAGINE", "inchikey": "SCYCMFQAMTUOEU-LURJTMIESA-N", "inchi": "InChI=1/C10H11N3O5S/c11-9(14)5-6(10(15)16)12-19-8-4-2-1-3-7(8)13(17)18/h1-4,6,12H,5H2,(H2,11,14)(H,15,16)", "smiles": "O=C(O)C(NSC=1C=CC=CC1[N+](=O)[O-])CC(=O)N"}, {"compound_id": 3447281, "pref_name": "N-(4-CHLOROPHENYL)-5-ETHYL-N-ISOPROPYL-4-(ISOPROPYLTHIO)-3-OXOISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "WXOKQDPVERPGSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23ClN2O3S/c1-6-15-16(25-12(4)5)17(22)21(24-15)18(23)20(11(2)3)14-9-7-13(19)8-10-14/h7-12H,6H2,1-5H3", "smiles": "CCC1=C(SC(C)C)C(=O)N(O1)C(=O)N(C(C)C)c2ccc(Cl)cc2"}, {"compound_id": 3216700, "pref_name": "N6-(1-OXODECYL)-L-LYSINE", "inchikey": "JVGQYGXDASKPJW-AWEZNQCLSA-N", "inchi": "InChI=1/C16H32N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-13-10-9-11-14(17)16(20)21/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21)", "smiles": "O=C(NCCCCC(N)C(=O)O)CCCCCCCCC"}, {"compound_id": 3225608, "pref_name": "SODIUM 4-CHLORO-3-[4-[[3-[[(2-ETHYLPHENYL)AMINO]SULPHONYL]-P-TOLYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "NSGYEWXPLHIUCR-UHFFFAOYSA-M", "inchi": "InChI=1/C25H24ClN5O6S2.Na/c1-4-17-7-5-6-8-21(17)30-38(33,34)23-13-18(10-9-15(23)2)27-28-24-16(3)29-31(25(24)32)22-14-19(39(35,36)37)11-12-20(22)26;/h5-14,24,30H,4H2,1-3H3,(H,35,36,37);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C(=C2)S(=O)(=O)NC=3C=CC=CC3CC)C)C4=CC(=CC=C4Cl)S(=O)(=O)[O-]"}, {"compound_id": 3193941, "pref_name": "5-CHLORO-2-(3,4-DIMETHOXYPHENYL)-2-ISOPROPYLVALERONITRILE", "inchikey": "VDQLTWSIHIWIFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22ClNO2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9H2,1-4H3", "smiles": "N#CC(C1=CC=C(OC)C(OC)=C1)(CCCCl)C(C)C"}, 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"KSWPRMYMOCDMFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H51N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27(23-18-20-25)24-19-21-26/h9-10H,2-8,11-26H2,1H3", "smiles": "NCCCN(CCCN)CCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3450244, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)BENZO[D]OXAZOLE-5-CARBOHYDRAZIDE", "inchikey": "LBIOTBXBPHFOOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O3/c1-5-14-6-8-15(9-7-14)19(25)23-24(21(2,3)4)20(26)16-10-11-18-17(12-16)22-13-27-18/h6-13H,5H2,1-4H3,(H,23,25)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2ccc3ocnc3c2)C(C)(C)C"}, {"compound_id": 3429439, "pref_name": "E-BENZOXAZOL-2-YL-N'-[1-(5-METHYL-PYRAZIN-2-YL)-ETHYLIDENE]-HYDRAZINE ", "inchikey": "ATKPVWBRYPEPHJ-VCHYOVAHSA-N", "inchi": "InChI=1S/C14H13N5O/c1-9-7-16-12(8-15-9)10(2)18-19-14-17-11-5-3-4-6-13(11)20-14/h3-8H,1-2H3,(H,17,19)/b18-10+", "smiles": "C\\C(=N/Nc1oc2ccccc2n1)\\c3cnc(C)cn3"}, {"compound_id": 3210176, "pref_name": "FLAMPROP", "inchikey": "YQVMVCCFZCMYQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)", "smiles": "CC(C(=O)O)N(c1ccc(c(c1)Cl)F)C(=O)c2ccccc2"}, {"compound_id": 3257279, "pref_name": "A,A,A,4-TETRAFLUORO-M-TOLUIDINE", "inchikey": "PGFQDLOMDIBAPY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5F4N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2", "smiles": "FC1=CC=C(N)C=C1C(F)(F)F"}, {"compound_id": 3247173, "pref_name": "TETRASODIUM 2-[[4-[[4-[[4-CHLORO-6-[N-(SULPHONATOMETHYL)ANILINO]-1,3,5-TRIAZIN-2-YL]AMINO]-7-SULPHONATO-1-NAPHTHYL]AZO]-5-METHOXY-O-TOLYL]AZO]BENZENE-1,4-DISULPHONATE", "inchikey": "GYJVNJFBOLPDEO-UHFFFAOYSA-J", "inchi": "InChI=1/C34H28ClN9O13S4.4Na/c1-19-14-28(30(57-2)17-27(19)41-43-29-16-22(60(51,52)53)9-13-31(29)61(54,55)56)42-40-26-12-11-25(23-10-8-21(15-24(23)26)59(48,49)50)36-33-37-32(35)38-34(39-33)44(18-58(45,46)47)20-6-4-3-5-7-20;;;;/h3-17H,18H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,36,37,38,39);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC=2C=C(OC)C(N=NC3=CC=C(NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)CS(=O)(=O)[O-])C=6C=CC(=CC36)S(=O)(=O)[O-])=CC2C)=C1)S(=O)(=O)[O-]"}, {"compound_id": 3446072, "pref_name": "N(1)-P-METHOXYBENZYLIDENE-N(2)-CIS-2,6-DIPHENYLTETRAHYDROTHIOPYRAN-4-ONE AZINE", "inchikey": "FFZOUHFGTMSHCS-AGYYZHJUSA-N", "inchi": "InChI=1S/C25H24N2OS/c1-28-23-14-12-19(13-15-23)18-26-27-22-16-24(20-8-4-2-5-9-20)29-25(17-22)21-10-6-3-7-11-21/h2-15,18,24-25H,16-17H2,1H3/b26-18+,27-22-/t24-,25+/m1/s1", "smiles": "COc1ccc(\\C=N\\N=C\\2/C[C@H](S[C@H](C2)c3ccccc3)c4ccccc4)cc1"}, {"compound_id": 3224585, "pref_name": "(R)-(\u00df-D-GLUCOPYRANOSYLOXY)(3-HYDROXYPHENYL)ACETONITRILE", "inchikey": "KCVXNPDAHDGXFD-GMDXDWKASA-N", "inchi": "InChI=1/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2", "smiles": "N#CC(OC1OC(CO)C(O)C(O)C1O)C=2C=CC=C(O)C2"}, {"compound_id": 3196373, "pref_name": "[[O-(ALLYLOXY)PHENOXY]METHYL]OXIRANE", "inchikey": "FZONULHLKBOHHY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O3/c1-2-7-13-11-5-3-4-6-12(11)15-9-10-8-14-10/h2-6,10H,1,7-9H2", "smiles": "O(C=1C=CC=CC1OCC2OC2)CC=C"}, {"compound_id": 3220847, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-[(2,4-DINITROPHENYL)AMINO]-", "inchikey": "WYDBWQFSXBDNFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12N4O6/c21-13-6-8-15(22-14-7-5-10(23(27)28)9-16(14)24(29)30)18-17(13)19(25)11-3-1-2-4-12(11)20(18)26/h1-9,22H,21H2", "smiles": "Nc1ccc(Nc2c(cc(cc2)[N+](=O)[O-])[N+](=O)[O-])c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3208581, "pref_name": "ENCIPRAZINE", "inchikey": "KSQCNASWXSCJTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3", "smiles": "[H+].[H+].[Cl-].[Cl-].COc1ccccc1N2CCN(CC2)CC(O)COc3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3259002, "pref_name": "1-PROPANAMINE, 3,3'-[1,2-ETHANEDIYLBIS(OXY)]BIS-", "inchikey": "POTQBGGWSWSMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2O2/c9-3-1-5-11-7-8-12-6-2-4-10/h1-10H2", "smiles": "C(CN)COCCOCCCN"}, {"compound_id": 3226557, "pref_name": "CANALINE", "inchikey": "FQPGMQABJNQLLF-VKHMYHEASA-N", "inchi": "InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1", "smiles": "NOCC[C@H](N)C(=O)O"}, {"compound_id": 3195459, "pref_name": "1,2,3,7,8-PENTABROMODIBENZO[B,D]FURAN", "inchikey": "QMKPILUKNSMQTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H", "smiles": "BrC1=CC2=C(C=C1Br)C1=C(O2)C=C(Br)C(Br)=C1Br"}, {"compound_id": 3237447, "pref_name": "METHYLARSONIC ACID", "inchikey": "QYPPRTNMGCREIM-UHFFFAOYSA-N", "inchi": "InChI=1/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)", "smiles": "C[As](=O)(O)O"}, {"compound_id": 3228987, "pref_name": "NIFLUMIC ACID MET 32 -427", "inchikey": "UTHYUKMXKUDFSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16F3N3O6/c19-18(20,21)9-2-1-3-10(6-9)23-15-12(7-11(25)8-22-15)16(28)24-13(17(29)30)4-5-14(26)27/h1-3,6-8,13,25H,4-5H2,(H,22,23)(H,24,28)(H,26,27)(H,29,30)", "smiles": "FC(F)(c1cc(Nc2ncc(O)cc2C(NC(CCC(O)=O)C(O)=O)=O)ccc1)F"}, {"compound_id": 3213408, "pref_name": "ISOBORNYL METHACRYLATE", "inchikey": "IAXXETNIOYFMLW-COPLHBTASA-N", "inchi": "InChI=1/C14H22O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h10-11H,1,6-8H2,2-5H3/t10-,11-,14+/s2", "smiles": "CC(=C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C"}, {"compound_id": 3213517, "pref_name": "C10, 6 EO CARBOXYMETHYLATED ACID", "inchikey": "ZHAWDJZEHVIENX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O8/c1-2-3-4-5-6-7-8-9-10-25-11-12-26-13-14-27-15-16-28-17-18-29-19-20-30-21-22(23)24/h2-21H2,1H3,(H,23,24)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCCCCCCCCC"}, {"compound_id": 3247457, "pref_name": "ETOXAZOLE", "inchikey": "IXSZQYVWNJNRAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3", "smiles": "CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F"}, {"compound_id": 3426798, "pref_name": "(5,6-DIETHYL-7-METHOXY-IMIDAZO[1,2-A]PYRIMIDIN-2-YL)-PHENYL-METHANONE ", "inchikey": "BBUQNXFKTHDBDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2/c1-4-13-15(5-2)21-11-14(19-18(21)20-17(13)23-3)16(22)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3", "smiles": "CCc1c(OC)nc2nc(cn2c1CC)C(=O)c3ccccc3"}, {"compound_id": 3230375, "pref_name": "3-ETHYL-2-METHYLBENZOXAZOLIUM P-TOLUENESULPHONATE", "inchikey": "VUQSSSLPKYLMFL-UHFFFAOYSA-M", "inchi": "InChI=1/C10H12NO.C7H8O3S/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "CC[n+]1c(C)oc2ccccc12.Cc3ccc(cc3)S(=O)(=O)[O-]"}, {"compound_id": 3258644, "pref_name": "3-(1,3-DIOXOBUTYL)OXAZOLIDIN-2-ONE", "inchikey": "GDGGLKMFUADUEH-UHFFFAOYSA-N", "inchi": 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"pref_name": "3-HYDROXY-2,2-DIMETHYLPROPIONALDEHYDE OXIME", "inchikey": "ZIIOSFHXHLTBRD-ZZXKWVIFSA-N", "inchi": "InChI=1/C5H11NO2/c1-5(2,4-7)3-6-8/h3,7-8H,4H2,1-2H3", "smiles": "ON=CC(C)(C)CO"}, {"compound_id": 3239672, "pref_name": "4,4'-DIMETHOXYDIPHENYLAMINE", "inchikey": "VCOONNWIINSFBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO2/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12/h3-10,15H,1-2H3", "smiles": "COc1ccc(Nc2ccc(OC)cc2)cc1"}, {"compound_id": 3445156, "pref_name": "(2S,3R)-3-HYDROXY-2-(2,3,4,5-TETRAACETOXY-6-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYLOXY)HEXYLIDENEAMINO)BUTANOIC ACID", "inchikey": "UOLCWICLUKZNEA-OUSYYEBYSA-N", "inchi": "InChI=1S/C32H39NO14/c1-16(22-8-9-24-13-25(42-7)11-10-23(24)12-22)32(41)43-15-27(45-19(4)36)30(47-21(6)38)29(46-20(5)37)26(44-18(3)35)14-33-28(17(2)34)31(39)40/h8-14,16-17,26-30,34H,15H2,1-7H3,(H,39,40)/b33-14+/t16?,17-,26?,27?,28+,29?,30?/m1/s1", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)\\C=N\\[C@@H]([C@@H](C)O)C(=O)O"}, {"compound_id": 3222213, "pref_name": "4-BENZYLOXAZOLIDINE-2,5-DIONE", "inchikey": "GQBIVYSGPXCELZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO3/c12-9-8(11-10(13)14-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,13)", "smiles": "O=C1OC(=O)C(N1)CC=2C=CC=CC2"}, {"compound_id": 3235265, "pref_name": "PROPACHLOR ESA", "inchikey": "BFSZJLBDHMMCAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)", "smiles": "O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C"}, {"compound_id": 3200111, "pref_name": "BENZONITRILE, 4-(BROMOACETYL)-", "inchikey": "LJANCPRIUMHGJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2", "smiles": "BrCC(=O)c1ccc(cc1)C#N"}, {"compound_id": 3218532, "pref_name": "C15 ALCOHOL, 6 EO, 5 PO", "inchikey": "KOYNBDLXOQRDIW-UHFFFAOYSA-N", "inchi": 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"CC(C)COc1ccc2C(CCc2c1)Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O"}, {"compound_id": 3218411, "pref_name": "THIOBIS[2-TERT-BUTYL-5-METHYL-4,1-PHENYLENE] 3-(LAURYLTHIO)PROPIONATE", "inchikey": "MILWQXYAFKWZBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H86O4S3/c1-11-13-15-17-19-21-23-25-27-29-33-57-35-31-49(53)55-45-37-41(3)47(39-43(45)51(5,6)7)59-48-40-44(52(8,9)10)46(38-42(48)4)56-50(54)32-36-58-34-30-28-26-24-22-20-18-16-14-12-2/h37-40H,11-36H2,1-10H3", "smiles": "CCCCCCCCCCCCSCCC(=O)Oc1c(cc(Sc2cc(c(OC(=O)CCSCCCCCCCCCCCC)cc2C)C(C)(C)C)c(C)c1)C(C)(C)C"}, {"compound_id": 3457009, "pref_name": "O,O'-DIMETHYL-ALPHA-(3-METHYLPHENOXYACETOXY)-ALPHA-(FURAN-2-YL)-METHYLPHOSPHONATE", "inchikey": "CFZXBPSRHNMFMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19O7P/c1-12-6-4-7-13(10-12)22-11-15(17)23-16(14-8-5-9-21-14)24(18,19-2)20-3/h4-10,16H,11H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(C)c1)c2occc2"}, {"compound_id": 3452516, "pref_name": "3-(2-(BENZO[D]THIAZOL-2-YLTHIO)ACETAMIDO)BENZOIC ACID", "inchikey": "YAKFLPDNDTVXBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O3S2/c19-14(17-11-5-3-4-10(8-11)15(20)21)9-22-16-18-12-6-1-2-7-13(12)23-16/h1-8H,9H2,(H,17,19)(H,20,21)", "smiles": "OC(=O)c1cccc(NC(=O)CSc2nc3ccccc3s2)c1"}, {"compound_id": 3202237, "pref_name": "N-(2-AMINO-2-OXOETHYL)-3-OXOBUTYRAMIDE", "inchikey": "RNRMBJKSBHBTFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O3/c1-4(9)2-6(11)8-3-5(7)10/h2-3H2,1H3,(H2,7,10)(H,8,11)", "smiles": "CC(=O)CC(=O)NCC(=O)N"}, {"compound_id": 2320684, "pref_name": "DEFERITAZOLE", "inchikey": "AWHIMFSHNAAMBM-GOSISDBHSA-N", "inchi": "InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)/t18-/m1/s1", "smiles": "COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)O)CS2)c1O"}, {"compound_id": 3197575, "pref_name": "ETHYL 7-CHLORO-6-FLUORO-1-(FORMYLMETHYLAMINO)-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLATE", "inchikey": "TYZJYJKPICJYCW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12ClFN2O4/c1-3-22-14(21)9-6-18(17(2)7-19)12-5-10(15)11(16)4-8(12)13(9)20/h4-7H,3H2,1-2H3", "smiles": "O=CN(N1C=C(C(=O)OCC)C(=O)C2=CC(F)=C(Cl)C=C21)C"}, {"compound_id": 3202638, "pref_name": "DELOXOLONE", "inchikey": "VRFVGZRKFFTPCG-KYHPDETOSA-N", "inchi": "InChI=1S/C34H52O6/c1-29(2)23-12-15-34(7)24(32(23,5)14-13-25(29)40-27(37)11-10-26(35)36)9-8-21-22-20-31(4,28(38)39)17-16-30(22,3)18-19-33(21,34)6/h9,21-23,25H,8,10-20H2,1-7H3,(H,35,36)(H,38,39)/t21-,22+,23+,25+,30-,31+,32+,33-,34-/m1/s1", "smiles": "CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)C2=CC[C@@H]4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)OC(=O)CCC(O)=O"}, {"compound_id": 3440227, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(4-ETHYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "PWLLQUQKQOJVHN-VFCFBJKWSA-N", "inchi": "InChI=1S/C31H32N2O5/c1-5-22-10-12-24(13-11-22)30-18-29(32-33(30)21(2)34)23-14-16-26(17-15-23)38-19-25-8-6-7-9-27(25)28(20-36-3)31(35)37-4/h6-17,20,30H,5,18-19H2,1-4H3/b28-20+", "smiles": "CCc1ccc(cc1)C2CC(=NN2C(=O)C)c3ccc(OCc4ccccc4\\C(=C/OC)\\C(=O)OC)cc3"}, {"compound_id": 3200145, "pref_name": "HMMM TP311", "inchikey": "QMMGPJGNVGPLON-UHFFFAOYSA-N", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N"}, {"compound_id": 3439230, "pref_name": "2-({4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYLIMINO}-METHYL)-BENZOIC ACID", "inchikey": "GSWKMUJIWSEMHJ-OKCVXOCRSA-N", "inchi": "InChI=1S/C29H24N6O5/c1-17-14-25(36)40-24-15-21(12-13-22(17)24)39-29-33-27(32-28(34-29)35(2)3)31-20-10-8-19(9-11-20)30-16-18-6-4-5-7-23(18)26(37)38/h4-16H,1-3H3,(H,37,38)(H,31,32,33,34)/b30-16+", "smiles": "CN(C)c1nc(Nc2ccc(cc2)\\N=C\\c3ccccc3C(=O)O)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n1"}, {"compound_id": 3249897, "pref_name": "2,6-BIS(1-METHYLPROPYL)CYCLOHEXAN-1-ONE", "inchikey": "DAHPLMKJYAYVAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O/c1-5-10(3)12-8-7-9-13(14(12)15)11(4)6-2/h10-13H,5-9H2,1-4H3", "smiles": "O=C1C(CCCC1C(C)CC)C(C)CC"}, {"compound_id": 3244328, "pref_name": "3,5-DIFLUOROANILINE", "inchikey": "KQOIBXZRCYFZSO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2", "smiles": "FC=1C=C(F)C=C(N)C1"}, {"compound_id": 3227230, "pref_name": "1,1,1-TRIBROMO-2,2,2-TRIFLUOROETHANE", "inchikey": "CALRXIQBQWFLRG-UHFFFAOYSA-N", "inchi": "InChI=1/C2Br3F3/c3-1(4,5)2(6,7)8", "smiles": "FC(F)(F)C(Br)(Br)Br"}, {"compound_id": 3214498, "pref_name": "TOLAMOLOL", "inchikey": "SKQDKFOTIPJUSV-UHFFFAOYNA-N", "inchi": "InChI=1S/C19H24N2O4/c1-14-4-2-3-5-18(14)25-13-16(22)12-21-10-11-24-17-8-6-15(7-9-17)19(20)23/h2-9,16,21-22H,10-13H2,1H3,(H2,20,23)/t16-/m0/s1", "smiles": "Cc1c(OCC(O)CNCCOc2ccc(cc2)C(=O)N)cccc1"}, {"compound_id": 3221049, "pref_name": "HYDROGEN-9-[(4-AMINOPHENYL)AMINO]-7-PHENYL-5-(PHENYLAMINO)-4,10-DISULPHONATOBENZO[A]PHENAZINIUM, SODIUM SALT", "inchikey": "WVWZSHKCZKIFOR-UHFFFAOYSA-O", "inchi": "InChI=1S/C34H25N5O6S2/c35-21-14-16-23(17-15-21)36-27-18-29-26(20-32(27)47(43,44)45)38-34-25-12-7-13-31(46(40,41)42)33(25)28(37-22-8-3-1-4-9-22)19-30(34)39(29)24-10-5-2-6-11-24/h1-20H,(H5,35,36,37,38,40,41,42,43,44,45)/p+1", "smiles": "[Na+].Nc1ccc(Nc2cc3c(cc2[S]([O-])(=O)=O)nc4c5cccc(c5c(Nc6ccccc6)cc4[n+]3c7ccccc7)[S]([O-])(=O)=O)cc1"}, {"compound_id": 3237434, "pref_name": "BENZENESULFONAMIDE, 3-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)-N-(2-HYDROXYETHYL)-", "inchikey": "NYCFXTHZFLCNSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O4S/c1-9-7-12(17)15(14-9)10-3-2-4-11(8-10)20(18,19)13-5-6-16/h2-4,8,13,16H,5-7H2,1H3", "smiles": "CC1=NN(C(=O)C1)c1cccc(c1)S(=O)(=O)NCCO"}, {"compound_id": 3454257, "pref_name": "N'-TERT-BUTYL-4-ETHYL-N'-HEXANOYLBENZOHYDRAZIDE", "inchikey": "KOPLUAQUCVXMAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30N2O2/c1-6-8-9-10-17(22)21(19(3,4)5)20-18(23)16-13-11-15(7-2)12-14-16/h11-14H,6-10H2,1-5H3,(H,20,23)", "smiles": "CCCCCC(=O)N(NC(=O)c1ccc(CC)cc1)C(C)(C)C"}, {"compound_id": 3428193, "pref_name": "N-(4-(3-BROMOPHENYLAMINO)-3-CYANO-7-ETHOXYQUINOLIN-6-YL)-4-MORPHOLINOBUT-2-ENAMIDE ", "inchikey": "NASQXHHMCASBFI-QPJJXVBHSA-N", "inchi": "InChI=1S/C26H26BrN5O3/c1-2-35-24-15-22-21(14-23(24)31-25(33)7-4-8-32-9-11-34-12-10-32)26(18(16-28)17-29-22)30-20-6-3-5-19(27)13-20/h3-7,13-15,17H,2,8-12H2,1H3,(H,29,30)(H,31,33)/b7-4+", "smiles": "CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)\\C=C\\CN4CCOCC4"}, {"compound_id": 3207981, "pref_name": "4-[(2-CHLORO-4-NITROPHENYL)AZO]-N-ETHYL-N-[2-[1-(2-METHYLPROPOXY)ETHOXY]ETHYL]ANILINE", "inchikey": "VWRRSPVNTFSBNV-UHFFFAOYSA-N", "inchi": "InChI=1/C22H29ClN4O4/c1-5-26(12-13-30-17(4)31-15-16(2)3)19-8-6-18(7-9-19)24-25-22-11-10-20(27(28)29)14-21(22)23/h6-11,14,16-17H,5,12-13,15H2,1-4H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CCOC(OCC(C)C)C)C(Cl)=C1"}, {"compound_id": 3439407, "pref_name": "3-(ETHYLTHIO)-5,7,9-TRIMETHYL-5H-[1,2,4]TRIAZOLO[3,4-E]PURINE-6,8(7H,9H)-DIONE", "inchikey": "BYQPVOBREDYLAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N6O2S/c1-5-20-10-13-12-9-14(2)6-7(17(9)10)15(3)11(19)16(4)8(6)18/h5H2,1-4H3", "smiles": "CCSc1nnc2n(C)c3C(=O)N(C)C(=O)N(C)c3n12"}, {"compound_id": 3259457, "pref_name": "ISOBUTYL NITRATE", "inchikey": "LNNXFUZKZLXPOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3", "smiles": "CC(C)CO[N+](=O)[O-]"}, {"compound_id": 3217996, "pref_name": "NAMINIDIL", "inchikey": "PGYDRGZVXVVZQC-LLVKDONJSA-N", "inchi": "InChI=1S/C15H19N5/c1-11(15(2,3)4)19-14(18-10-17)20-13-7-5-12(9-16)6-8-13/h5-8,11H,1-4H3,(H2,18,19,20)/t11-/m1/s1", "smiles": "C[C@@H](N=C(NC#N)Nc1ccc(cc1)C#N)C(C)(C)C"}, {"compound_id": 3255475, "pref_name": "BUTANOIC ACID, 4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL ESTER", "inchikey": "WKPUJZVCZXWKCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O4/c1-3-4-13(15)17-10-5-6-11-9(2)7-14(16)18-12(11)8-10/h5-8H,3-4H2,1-2H3", "smiles": "CCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2"}, {"compound_id": 3254577, "pref_name": "1-CHLORO-2,3-DIFLUORO-5-NITROBENZENE", "inchikey": "BSKCLLCICPDISV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2ClF2NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H", "smiles": "O=[N+]([O-])C1=CC(F)=C(F)C(Cl)=C1"}, {"compound_id": 3249672, "pref_name": "ZINC03978059", "inchikey": "JYGXADMDTFJGBT-FFICGRQZSA-N", "inchi": "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16+,18+,19+,20+,21+/m1/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@](C(=O)CO)([C@@]3(C)C[C@@H]([C@@H]21)O)O"}, {"compound_id": 3245284, "pref_name": "OXIRANYLMETHYL OCTADECYLCARBAMATE", "inchikey": "INEYIRFSQAWYPP-UHFFFAOYSA-N", "inchi": "InChI=1/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-22(24)26-20-21-19-25-21/h21H,2-20H2,1H3,(H,23,24)", "smiles": "O=C(OCC1OC1)NCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3450614, "pref_name": "(E)-N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(ETHYLIDENEAMINOOXY)METHYL)PHENYL)-1,1,1-TRIFLUOROMETHANESULFONAMIDE", "inchikey": "ASTRMYDEUYPQSF-LRNAUUFOSA-N", "inchi": "InChI=1S/C16H17F3N4O5S/c1-4-20-28-14(15-21-12(26-2)9-13(22-15)27-3)10-7-5-6-8-11(10)23-29(24,25)16(17,18)19/h4-9,14,23H,1-3H3/b20-4+", "smiles": "COc1cc(OC)nc(n1)C(O\\N=C\\C)c2ccccc2NS(=O)(=O)C(F)(F)F"}, {"compound_id": 3459374, "pref_name": "4-[6'-(6''-BROMOCOUMARIN-3''-YL)-IMIDAZO[2,1-B][1,3,4]THIADIAZOL-2'-YL]-3-P-CHLORO PHENYLSYDNONE", "inchikey": "RDOBBKZBDJJXLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H9BrClN5O4S/c22-11-1-6-16-10(7-11)8-14(19(29)31-16)15-9-27-21(24-15)33-18(25-27)17-20(30)32-26-28(17)13-4-2-12(23)3-5-13/h1-9H", "smiles": "[O-]c1[o+]nn(c2ccc(Cl)cc2)c1c3nn4cc(nc4s3)C5=Cc6cc(Br)ccc6OC5=O"}, {"compound_id": 3250705, "pref_name": "(9\u00ce\u00b2, 11\u00ce\u00b2)-21-(ACETYLOXY)-9,11-EPOXY-PREGNA-1,4,16-TRIENE-3,20-DIONE", "inchikey": "NYZZIRWUQLDQOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26O5/c1-13(24)27-12-19(26)18-7-6-16-17-5-4-14-10-15(25)8-9-22(14,3)23(17)20(28-23)11-21(16,18)2/h7-10,16-17,20H,4-6,11-12H2,1-3H3", "smiles": "CC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)C=CC4(C)C33OC3CC12C"}, {"compound_id": 3430571, "pref_name": "2-(4-METHOXYSTYRYL)-3-(5-STYRYL-1,3,4-THIADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "HRZRTDVODYIDPA-HBKJEHTGSA-N", "inchi": "InChI=1S/C27H20N4O2S/c1-33-21-15-11-20(12-16-21)13-17-24-28-23-10-6-5-9-22(23)26(32)31(24)27-30-29-25(34-27)18-14-19-7-3-2-4-8-19/h2-18H,1H3/b17-13+,18-14+", "smiles": "COc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4nnc(\\C=C\\c5ccccc5)s4)cc1"}, {"compound_id": 3248155, "pref_name": "HMMM TP287", "inchikey": "VASSCAPEVQZJKA-UHFFFAOYSA-N", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(COC)C=O)N"}, {"compound_id": 3241225, "pref_name": "2,6-DIFLUORO-3-[(PROPANE-1-SULFONYL)AMINO]BENZOIC ACID", "inchikey": "RTAWCKGXCGSFJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11F2NO4S/c1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15/h3-4,13H,2,5H2,1H3,(H,14,15)", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(O)=O)c1F"}, {"compound_id": 3228263, "pref_name": "BENZENETHIOL, P-METHOXY-", "inchikey": "NIFAOMSJMGEFTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3", "smiles": "COC1=CC=C(C=C1)S"}, {"compound_id": 3231221, "pref_name": "BIS[(5-ETHYL-1,3-DIOXAN-5-YL)METHYL] THIOPEROXYDICARBONATE", "inchikey": "CIGCHYLTWDTUCB-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O6S4/c1-3-15(5-17-11-18-6-15)9-21-13(23)25-26-14(24)22-10-16(4-2)7-19-12-20-8-16/h3-12H2,1-2H3", "smiles": "S=C(OCC1(COCOC1)CC)SSC(=S)OCC2(COCOC2)CC"}, {"compound_id": 2126528, "pref_name": "E7107", "inchikey": "MNOMBFWMICHMKG-MGYWSNOQSA-N", "inchi": "InChI=1S/C40H66N2O9/c1-7-32(44)29(4)37-33(49-37)26-39(5,47)19-12-13-27(2)36-28(3)16-17-34(40(6,48)20-18-31(43)25-35(45)51-36)50-38(46)42-23-21-41(22-24-42)30-14-10-8-9-11-15-30/h12-13,16-17,19,28-34,36-37,43-44,47-48H,7-11,14-15,18,20-26H2,1-6H3/b17-16+,19-12+,27-13+/t28-,29+,31+,32-,33+,34-,36+,37+,39-,40+/m0/s1", "smiles": "CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C"}, {"compound_id": 3231236, "pref_name": "2-ETHYL-N,N-DIMETHYLHEXANAMIDE", "inchikey": "YVAKVTNKLMUNBR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21NO/c1-5-7-8-9(6-2)10(12)11(3)4/h9H,5-8H2,1-4H3", "smiles": "O=C(N(C)C)C(CC)CCCC"}, {"compound_id": 3253078, "pref_name": "NEOPTERIN", "inchikey": "BMQYVXCPAOLZOK-XINAWCOVSA-N", "inchi": "InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1", "smiles": "O=C2N=C(/Nc1ncc(nc12)C(O)C(O)CO)N"}, {"compound_id": 3255664, "pref_name": "2-PHENYLETHYL PROPIONATE", "inchikey": "HVGZQCSMLUDISR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "smiles": "CCC(=O)OCCc1ccccc1"}, {"compound_id": 3215153, "pref_name": "(2H4)ACETALDEHYDE", "inchikey": "IKHGUXGNUITLKF-MZCSYVLQSA-N", "inchi": "InChI=1S/C2H4O/c1-2-3/h2H,1H3/i1D3,2D", "smiles": "[2H]C(=O)C([2H])([2H])[2H]"}, {"compound_id": 3450543, "pref_name": "METHYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)PENTANOATE", "inchikey": "UFFFNHXLVMMKAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N4O5S/c1-5-8-10(11(18)22-4)23(20,21)12-14-9-17(15-12)13(19)16(6-2)7-3/h9-10H,5-8H2,1-4H3", "smiles": "CCCC(C(=O)OC)S(=O)(=O)c1ncn(n1)C(=O)N(CC)CC"}, {"compound_id": 3223368, "pref_name": "BROMOCHLORODIFLUOROMETHANE", "inchikey": "MEXUFEQDCXZEON-UHFFFAOYSA-N", "inchi": "InChI=1/CBrClF2/c2-1(3,4)5", "smiles": "FC(F)(Cl)Br"}, {"compound_id": 3197162, "pref_name": "O-(THIOCARBAMIMIDOYL)-O-(TOLUENE-P-SULPHONYL)CHOLEST-5-ENE-3\u00df-THIOL", "inchikey": "TVHARYBPHHUEHF-JDTILAPWSA-N", "inchi": "InChI=1S/C28H48N2S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H3,29,30)/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)SC(N)=N.Cc5ccc(cc5)[S](O)(=O)=O"}, {"compound_id": 3247622, "pref_name": "3-(4,8-DIMETHYLNON-7-ENYL)-3-METHYLOXIRANE-2-CARBOXYLIC ACID", "inchikey": "HNKTWOAOIFUVAM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O3/c1-11(2)7-5-8-12(3)9-6-10-15(4)13(18-15)14(16)17/h7,12-13H,5-6,8-10H2,1-4H3,(H,16,17)", "smiles": "O=C(O)C1OC1(C)CCCC(C)CCC=C(C)C"}, {"compound_id": 3236171, "pref_name": "2-CHLORO-5-NITROPYRIMIDIN-4-AMINE", "inchikey": "RZGOEIWDMVQJBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClN4O2/c5-4-7-1-2(9(10)11)3(6)8-4/h1H,(H2,6,7,8)", "smiles": "Nc1nc(Cl)ncc1[N+](=O)[O-]"}, {"compound_id": 3231053, "pref_name": "A-METHYL-O-(TRIFLUOROMETHYL)BENZYL ALCOHOL", "inchikey": "VGHBIJJTMFYTPY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-6,13H,1H3", "smiles": "FC(F)(F)C=1C=CC=CC1C(O)C"}, {"compound_id": 3208746, "pref_name": "RESORANTEL", "inchikey": "IHYNKGRWCDKNEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10BrNO3/c14-8-4-6-9(7-5-8)15-13(18)12-10(16)2-1-3-11(12)17/h1-7,16-17H,(H,15,18)", "smiles": "Oc1cccc(O)c1C(=O)Nc1ccc(Br)cc1"}, {"compound_id": 3203769, "pref_name": "ODOROSIDE H", "inchikey": "VPUNMTHWNSJUOG-HYDVPRFCSA-N", "inchi": "InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18-,19+,20-,21+,22-,24+,25-,26+,27+,28+,29-,30+/m1/s1", "smiles": "C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O"}, {"compound_id": 3203818, "pref_name": "PHENYRACILLIN", "inchikey": "IAKOCPCZBRUQBM-ANPZCEIESA-N", "inchi": "InChI=1/2C16H18N2O4S.C16H18N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-13(8-4-1)15-11-18-16(12-17-15)14-9-5-2-6-10-14/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,15-18H,11-12H2", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC4(C)S[C@@H]5[C@H](NC(=O)Cc6ccccc6)C(=O)N5[C@H]4C(=O)O.C7NC(CNC7c8ccccc8)c9ccccc9"}, {"compound_id": 3428736, "pref_name": "3-HYDROXYCOUMARIN", "inchikey": "MJKVTPMWOKAVMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H", "smiles": "OC1=Cc2ccccc2OC1=O"}, {"compound_id": 3444435, "pref_name": "(+)-CYCLAZOSIN", "inchikey": "XBRXTUGRUXGBPX-IRXDYDNUSA-N", "inchi": "InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17-/m0/s1", "smiles": "COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@H]4CCCC[C@H]34)C(=O)c5occc5"}, {"compound_id": 3228829, "pref_name": "ROXIFIBAN", "inchikey": "IRAXRQFCCSHQDX-WBVHZDCISA-N", "inchi": "InChI=1S/C21H29N5O6/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29)/t15-,17+/m1/s1", "smiles": "CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)C(N)=N)C(=O)OC"}, {"compound_id": 3455899, "pref_name": "(E)-2-(4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "QZJOKQBTCDVYLF-BJMVGYQFSA-N", "inchi": "InChI=1S/C7H8N4O3/c1-13-10-5(4-8)7(12)9-6-2-3-14-11-6/h2-3H2,1H3,(H,9,11,12)/b10-5+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOCC1"}, {"compound_id": 3200330, "pref_name": "TEBUFENOZIDE", "inchikey": "QYPNKSZPJQQLRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C"}, {"compound_id": 3450059, "pref_name": "8,14-SECOGAMMACERA-7,14(27)-DIENE-3,21-DIONE", "inchikey": "YHZQLCHJPYVYLW-FWDRTKOESA-N", "inchi": "InChI=1S/C30H48O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h20-24H,1,9-18H2,2-8H3/t20?,21-,22-,23-,24-,29+,30+/m0/s1", "smiles": "CC1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC[C@H]3C(=C)CC[C@H]4C(C)(C)C(=O)CC[C@]34C"}, {"compound_id": 3450100, "pref_name": "TAGALSIN B", "inchikey": "XJFGTYYCVFPPMQ-RDCAMWFPSA-N", "inchi": "InChI=1S/C20H28O3/c1-5-17(2)8-9-18(3)13(11-17)6-7-19(4)15(18)10-14(21)16(22)20(19)12-23-20/h5,10,13,15,21H,1,6-9,11-12H2,2-4H3/t13-,15+,17-,18-,19-,20+/m0/s1", "smiles": "C[C@@]1(CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=C(O)C(=O)[C@]34CO4)C1)C=C"}, {"compound_id": 3435114, "pref_name": "(R)-1-((5,10-DIBROMO-2,3,6-TRIMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "QRVNAPDGSFPNQU-HXUWFJFHSA-N", "inchi": "InChI=1S/C27H32Br2N2O4/c1-6-30(7-2)27(32)20-9-8-12-31(20)15-19-16-10-11-21(33-3)26(29)24(16)17-13-22(34-4)23(35-5)14-18(17)25(19)28/h10-11,13-14,20H,6-9,12,15H2,1-5H3/t20-/m1/s1", "smiles": "CCN(CC)C(=O)[C@H]1CCCN1Cc2c(Br)c3cc(OC)c(OC)cc3c4c(Br)c(OC)ccc24"}, {"compound_id": 3455799, "pref_name": "2-(4-CHLORO-3,5-DIMETHYL-1-PYRAZOLYL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "VVRCOZDGHIMQDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClN4/c1-6-5-7(2)14-11(13-6)16-9(4)10(12)8(3)15-16/h5H,1-4H3", "smiles": "Cc1cc(C)nc(n1)n2nc(C)c(Cl)c2C"}, {"compound_id": 3210898, "pref_name": "THIO PTBT", "inchikey": "ZSBNXOIAJFVXMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16S/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7,12H,1-4H3", "smiles": "Cc1ccc(cc1[S-])C(C)(C)C"}, {"compound_id": 3454447, "pref_name": "2-BROMO-N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-3,3-DIMETHYLBUTANAMIDE", "inchikey": "VAGHDAWLRIGSLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18BrClN2O/c1-10(11-5-7-12(17)8-6-11)19-13(20)15(16,9-18)14(2,3)4/h5-8,10H,1-4H3,(H,19,20)", "smiles": "CC(NC(=O)C(Br)(C#N)C(C)(C)C)c1ccc(Cl)cc1"}, {"compound_id": 3257630, "pref_name": "BISPHENOL A", "inchikey": "IISBACLAFKSPIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3", "smiles": "CC(C)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3209496, "pref_name": "4-CHLORO-N-[1-(2-PHENYLETHYL)PIPERIDIN-2-YLIDENE]BENZENE-1-SULFONAMIDE", "inchikey": "VJHXSSVOCOBVMI-VZCXRCSSSA-N", "inchi": "InChI=1S/C19H21ClN2O2S/c20-17-9-11-18(12-10-17)25(23,24)21-19-8-4-5-14-22(19)15-13-16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8,13-15H2/b21-19-", "smiles": "C1CCN(C(=NS(=O)(=O)C2=CC=C(C=C2)Cl)C1)CCC3=CC=CC=C3"}, {"compound_id": 3222707, "pref_name": "TIMEPIDIUM BROMIDE", "inchikey": "PDYOTUCJOLELJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1", "smiles": "[Br-].COC1CC(C[N+](C)(C)C1)=C(C1=CC=CS1)C1=CC=CS1;[Br-].COC1CC(C[N+](C)(C)C1)=C(c2sccc2)c3sccc3"}, {"compound_id": 3210776, "pref_name": "5,6,11,12-TETRAHYDRODIBENZ[B,F]AZOCINIUM CHLORIDE", "inchikey": "UOKRHEQKLWSMMM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15N.ClH/c1-2-7-14-11-16-15-8-4-3-6-13(15)10-9-12(14)5-1;/h1-8,16H,9-11H2;1H", "smiles": "[Cl-].C=1C=CC2=C(C1)CCC=3C=CC=CC3[NH2+]C2"}, {"compound_id": 3199641, "pref_name": "3-(HEXADECYLAMINO)PROPIONONITRILE", "inchikey": "HURZPRHLIMBWPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20/h21H,2-16,18-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCNCCC#N"}, {"compound_id": 3193780, "pref_name": "DECANOIC ACID, MONOAMIDE WITH N-(2-AMINOETHYL)-1,2-ETHANEDIAMINE", "inchikey": "RCOYCXLWCWNBHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H31N3O/c1-2-3-4-5-6-7-8-9-14(18)17-13-12-16-11-10-15/h16H,2-13,15H2,1H3,(H,17,18)", "smiles": "CCCCCCCCCC(=O)NCCNCCN"}, {"compound_id": 3209654, "pref_name": "BENZENESULFONAMIDE, 4-METHYL-N-[(4-METHYLPHENYL)SULFONYL]-", "inchikey": "LHWZLUXODWUHLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO4S2/c1-11-3-7-13(8-4-11)20(16,17)15-21(18,19)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3248031, "pref_name": "PROPIONITRILE, 3-(HEXAHYDRO-1H-AZEPIN-1-YL)-", "inchikey": "GDQLRKPUJAWNNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2/c10-6-5-9-11-7-3-1-2-4-8-11/h1-5,7-9H2", "smiles": "N#CCCN1CCCCCC1"}, {"compound_id": 3232032, "pref_name": "4-ISOQUINOLYLAMINE", "inchikey": "ISIUXVGHQFJYHM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,10H2", "smiles": "N=1C=C(N)C=2C=CC=CC2C1"}, {"compound_id": 3205954, "pref_name": "1,5-DIAMINO-2-[4-[[4-(DIBUTYLAMINO)-6-FLUORO-1,3,5-TRIAZIN-2-YL]OXY]PHENYL]-4,8-DIHYDROXYANTHRAQUINONE", "inchikey": "QHZWNQUCVXXIES-UHFFFAOYSA-N", "inchi": "InChI=1/C31H31FN6O5/c1-3-5-13-38(14-6-4-2)30-35-29(32)36-31(37-30)43-17-9-7-16(8-10-17)18-15-21(40)24-25(26(18)34)28(42)23-20(39)12-11-19(33)22(23)27(24)41/h7-12,15,39-40H,3-6,13-14,33-34H2,1-2H3", "smiles": "O=C1C2=C(O)C=C(C=3C=CC(OC4=NC(F)=NC(=N4)N(CCCC)CCCC)=CC3)C(N)=C2C(=O)C=5C(O)=CC=C(N)C15"}, {"compound_id": 3428662, "pref_name": "(E)-1-(2,4-DIFLUORO-PHENYL)-3-(2,4-DIMETHOXY-PHENYL)-PROPENONE ", "inchikey": "JAFCWCXGDJAPDZ-XBXARRHUSA-N", "inchi": "InChI=1S/C17H14F2O3/c1-21-13-6-3-11(17(10-13)22-2)4-8-16(20)14-7-5-12(18)9-15(14)19/h3-10H,1-2H3/b8-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(F)cc2F)c(OC)c1"}, {"compound_id": 3451137, "pref_name": "3-(5-AMINO-1,3,4-OXADIAZOL-2-YL)-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "OIODQTKVJAKVHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N5O2/c11-10-14-13-8(17-10)6-5-12-7-3-1-2-4-15(7)9(6)16/h1-5H,(H2,11,14)", "smiles": "Nc1oc(nn1)C2=CN=C3C=CC=CN3C2=O"}, {"compound_id": 3239853, "pref_name": "QUINUCLIDINYL BENZILATE", "inchikey": "HGMITUYOCPPQLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2", "smiles": "OC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3228988, "pref_name": "3-(4-HYDROXYPHENYL)-2-[4-[2-(PENTYLAMINO)ETHOXY]PHENYL]-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL", "inchikey": "FWDUZUKVAMWNDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31NO4S/c1-2-3-4-15-28-16-17-31-23-12-7-19(8-13-23)26-27(20-5-9-21(29)10-6-20)33-25-18-22(30)11-14-24(25)32-26/h5-14,18,26-30H,2-4,15-17H2,1H3", "smiles": "CCCCCNCCOc1ccc(cc1)C1C(c2ccc(cc2)O)Sc2cc(ccc2O1)O"}, {"compound_id": 3458188, "pref_name": "2,4,5-TRIHIDROXYBENZALDEHYDE-4-PHENYL-3-THIOSEMICARBAZONE", "inchikey": "ZAMTYZNUTJTWQU-OVCLIPMQSA-N", "inchi": "InChI=1S/C14H13N3O3S/c18-11-7-13(20)12(19)6-9(11)8-15-17-14(21)16-10-4-2-1-3-5-10/h1-8,18-20H,(H2,16,17,21)/b15-8+", "smiles": "Oc1cc(O)c(\\C=N\\NC(=S)Nc2ccccc2)cc1O"}, {"compound_id": 3448579, "pref_name": "6-METHYL-2-OXO-2H-PYRAN-4-YL 3-M-TOLYLACRYLATE", "inchikey": "WHEOHKAFRFNWHL-VOTSOKGWSA-N", "inchi": "InChI=1S/C16H14O4/c1-11-4-3-5-13(8-11)6-7-15(17)20-14-9-12(2)19-16(18)10-14/h3-10H,1-2H3/b7-6+", "smiles": "CC1=CC(=CC(=O)O1)OC(=O)\\C=C\\c2cccc(C)c2"}, {"compound_id": 3258553, "pref_name": "2-PHENYL-4-METHYL-2-HEXENAL", "inchikey": "IOIWDGZFMUCYJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O/c1-3-11(2)9-13(10-14)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3", "smiles": "CCC(C)C=C(C=O)C1=CC=CC=C1"}, {"compound_id": 3228453, "pref_name": "4-AMINO-N-[(1-ETHYLPYRROLIDIN-2-YL)METHYL]-5-ETHYLSULFONYL-2-(3,4,5,6-TETRAHYDROXYOXAN-2-YL)OXYBENZAMIDE  (AMISULPRIDE-MET 26 -503}", "inchikey": "PXWMQQHEEWXTLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33N3O9S/c1-3-24-7-5-6-11(24)10-23-19(28)12-8-15(34(30,31)4-2)13(22)9-14(12)32-21-18(27)16(25)17(26)20(29)33-21/h8-9,11,16-18,20-21,25-27,29H,3-7,10,22H2,1-2H3,(H,23,28)", "smiles": "S(=O)(c1c(N)cc(OC3OC(O)C(O)C(O)C3O)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3255506, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 15 EO", "inchikey": "BWRCPYHXPOLYRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H96O19/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-52-17-19-54-21-23-56-25-27-58-29-31-60-33-35-62-37-39-64-41-43-66-44-42-65-40-38-63-36-34-61-32-30-59-28-26-57-24-22-55-20-18-53-16-14-48(51)67-46-47(50)45-49/h47,49-50H,2-46H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3426544, "pref_name": "(9-BENZYL-9H-PURIN-6-YL)-DIMETHYL-AMINE ", "inchikey": "MWNWNSRTWCNNOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5/c1-18(2)13-12-14(16-9-15-13)19(10-17-12)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3", "smiles": "CN(C)c1ncnc2c1ncn2Cc3ccccc3"}, {"compound_id": 3210571, "pref_name": "DEXNIGULDIPINE", "inchikey": "SVJMLYUFVDMUHP-MGBGTMOVSA-N", "inchi": "InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m1/s1", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1"}, {"compound_id": 3207195, "pref_name": "A-(ISOPROPYL)CYCLOHEXANEPROPANOL", "inchikey": "LACJNCMNBFXHBY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h10-13H,3-9H2,1-2H3", "smiles": "OC(CCC1CCCCC1)C(C)C"}, {"compound_id": 3442140, "pref_name": "(+)-2'-HYDROXYETHYL-2-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]-4-METHYLPENTANATE", "inchikey": "XBNVEMNAYVHHAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32ClN5O5/c1-5-25(12-16-6-7-19(22)23-11-16)20-18(27(30)31)13-26(14-24(20)4)17(10-15(2)3)21(29)32-9-8-28/h6-7,11,15,17,28H,5,8-10,12-14H2,1-4H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)C(CC(C)C)C(=O)OCCO)[N+](=O)[O-]"}, {"compound_id": 3204176, "pref_name": "DIBENZOFURAN", "inchikey": "TXCDCPKCNAJMEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H", "smiles": "C1=CC=CC2=C1OC3=CC=CC=C23"}, {"compound_id": 3235860, "pref_name": "(3\u0392,5\u0391,22\u0392,25S)-SPIROSOLAN-3-YL O-\u0392-D-GLUCOPYRANOSYL-(1\u21922)-O-\u0392-D-GLUCOPYRANOSYL-(1\u21924)-\u0392-D-GALACTOPYRANOSIDE (BETA-TOMATINE)", "inchikey": "DMUPZSDWJVULSC-MMQVRIEESA-N", "inchi": "InChI=1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3/t19-,20-,21-,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-/m0/s1", "smiles": "C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)NC1"}, {"compound_id": 3458382, "pref_name": "4-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-P-TOLYL-2H-1,3-THIAZETE", "inchikey": "ZTICLBINCVAKSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19F2N3S/c1-15-10-12-17(13-11-15)23-27-24(30-23)29-21(22-18(25)8-5-9-19(22)26)14-20(28-29)16-6-3-2-4-7-16/h2-13,21,23H,14H2,1H3", "smiles": "Cc1ccc(cc1)C2SC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5"}, {"compound_id": 3448294, "pref_name": "2,5-BIS(2,4-DICHLORO-5-FLUOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "XCWHBJIPRCGTSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4Cl4F2N2O/c15-7-3-9(17)11(19)1-5(7)13-21-22-14(23-13)6-2-12(20)10(18)4-8(6)16/h1-4H", "smiles": "Fc1cc(c(Cl)cc1Cl)c2oc(nn2)c3cc(F)c(Cl)cc3Cl"}, {"compound_id": 3458904, "pref_name": "2-AMINO-7,7-DIMETHYL-4-(5-METHYL-FURAN-2-YL)-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "PCQNNGXTXMGJNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-9-4-5-12(21-9)14-10(8-18)16(19)22-13-7-17(2,3)6-11(20)15(13)14/h4-5,14H,6-7,19H2,1-3H3", "smiles": "Cc1oc(cc1)C2C(=C(N)OC3=C2C(=O)CC(C)(C)C3)C#N"}, {"compound_id": 3454106, "pref_name": "N,N-DIETHYL-3-METHYL-N'-TOSYLBUTANIMIDAMIDE", "inchikey": "FAPQZKIOXXIYME-MSUUIHNZSA-N", "inchi": "InChI=1S/C16H26N2O2S/c1-6-18(7-2)16(12-13(3)4)17-21(19,20)15-10-8-14(5)9-11-15/h8-11,13H,6-7,12H2,1-5H3/b17-16-", "smiles": "CCN(CC)\\C(=N/S(=O)(=O)c1ccc(C)cc1)\\CC(C)C"}, {"compound_id": 3434408, "pref_name": "CARABRYL ACETATE", "inchikey": "GKEAAOPAQFBOCA-IBYCPIPGSA-N", "inchi": "InChI=1S/C17H24O4/c1-9(20-11(3)18)5-6-13-14-7-12-10(2)16(19)21-15(12)8-17(13,14)4/h9,12-15H,2,5-8H2,1,3-4H3/t9?,12-,13?,14+,15-,17-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)C"}, {"compound_id": 3217742, "pref_name": "PROPYL SULFIDE", "inchikey": "ZERULLAPCVRMCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3", "smiles": "CCCSCCC"}, {"compound_id": 3460170, "pref_name": "3-(3-BENZYL-4-PHENYLTHIAZOL-2(3H)-YLIDENEAMINO)-2,5-DIMETHYL-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "KZVARHNNGCOEGO-FVDSYPCUSA-N", "inchi": "InChI=1S/C25H21N5O2S2/c1-15-20-23(34-21(15)22(26)31)27-16(2)30(24(20)32)28-25-29(13-17-9-5-3-6-10-17)19(14-33-25)18-11-7-4-8-12-18/h3-12,14H,13H2,1-2H3,(H2,26,31)/b28-25-", "smiles": "CC1=Nc2sc(C(=O)N)c(C)c2C(=O)N1\\N=C\\3/SC=C(N3Cc4ccccc4)c5ccccc5"}, {"compound_id": 2323883, "pref_name": "ADENOSINE TRIPHOSPHATE", "inchikey": "ZKHQWZAMYRWXGA-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"}, {"compound_id": 3453909, "pref_name": "2-(3-(3,5-DIMETHYLPHENOXY)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "GUAZRRZGGPJEAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO3/c1-12-8-13(2)10-16(9-12)22-15-7-5-6-14(11-15)17(21-4)18(20)19-3/h5-11,17H,1-4H3,(H,19,20)", "smiles": "CNC(=O)C(OC)c1cccc(Oc2cc(C)cc(C)c2)c1"}, {"compound_id": 3227441, "pref_name": "2,3,5,6-TETRAFLUOROPHENOL", "inchikey": "PBYIIRLNRCVTMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2F4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H", "smiles": "FC=1C=C(F)C(F)=C(O)C1F"}, {"compound_id": 3437688, "pref_name": "6-[(1H-BENZO[D]IMIDAZOL-2-YLTHIO)METHYL]-N2-(4-METHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "BXBVJZLWFUMGBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N7OS/c1-26-12-8-6-11(7-9-12)20-17-24-15(23-16(19)25-17)10-27-18-21-13-4-2-3-5-14(13)22-18/h2-9H,10H2,1H3,(H,21,22)(H3,19,20,23,24,25)", "smiles": "COc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4[nH]3)n2)cc1"}, {"compound_id": 3235663, "pref_name": "3,3'-((4-CYANOPHENYL)METHYLENE)BIS(6-HYDROXY-5-METHYLBENZOIC ACID)", "inchikey": "POBSTLLOMLGTNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19NO6/c1-12-7-16(9-18(21(12)26)23(28)29)20(15-5-3-14(11-25)4-6-15)17-8-13(2)22(27)19(10-17)24(30)31/h3-10,20,26-27H,1-2H3,(H,28,29)(H,30,31)", "smiles": "CC1=CC(=CC(C(O)=O)=C1O)C(C1=CC=C(C=C1)C#N)C1=CC(C(O)=O)=C(O)C(C)=C1"}, {"compound_id": 3233031, "pref_name": "ESTRA-1,3,5(10)-TRIENE-3,17\u00df-DIOL 17-PALMITATE", "inchikey": "XQKLZLWOOGGXMV-KWXXMMNJSA-N", "inchi": "InChI=1/C34H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(36)37-32-22-21-31-30-19-17-26-25-27(35)18-20-28(26)29(30)23-24-34(31,32)2/h18,20,25,29-32,35H,3-17,19,21-24H2,1-2H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C)CCCCCCCCCCCCCCC"}, {"compound_id": 3447324, "pref_name": "(5S,8R,13S,16R)-(-)-PYRENOPHOROL", "inchikey": "RBQNDQOKFICJGL-UTBFYLPBSA-N", "inchi": "InChI=1S/C16H24O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-14,17-18H,3-6H2,1-2H3/b9-7+,10-8+/t11-,12-,13+,14+/m1/s1", "smiles": "C[C@@H]1CC[C@H](O)\\C=C\\C(=O)O[C@H](C)CC[C@H](O)\\C=C\\C(=O)O1"}, {"compound_id": 3222474, "pref_name": "BENZOIC ACID, 2-NITRO-5-THIOCYANATO-", "inchikey": "NQUNIMFHIWQQGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)", "smiles": "[O-]C(=O)c1c(ccc(SC#N)c1)[N+](=O)[O-]"}, {"compound_id": 3449648, "pref_name": "NOMILIN-7-METHOXIME", "inchikey": "IHKGRTFZNYRXST-QLFUMBDHSA-N", "inchi": "InChI=1S/C29H37NO9/c1-15(31)36-20-13-21(32)38-25(2,3)18-12-19(30-34-7)28(6)17(27(18,20)5)8-10-26(4)22(16-9-11-35-14-16)37-24(33)23-29(26,28)39-23/h9,11,14,17-18,20,22-23H,8,10,12-13H2,1-7H3/b30-19+/t17-,18+,20+,22-,23-,26+,27-,28+,29-/m1/s1", "smiles": "CO\\N=C\\1/C[C@H]2C(C)(C)OC(=O)C[C@H](OC(=O)C)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]45[C@]13C)c6cocc6"}, {"compound_id": 3259267, "pref_name": "6-CHLOROHEXAN-1-OL", "inchikey": "JNTPTNNCGDAGEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13ClO/c7-5-3-1-2-4-6-8/h8H,1-6H2", "smiles": "OCCCCCCCl"}, {"compound_id": 3253718, "pref_name": "NIFEDIPINE HYDROCHLORIDE", "inchikey": "ISQGFMPRCDAJRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O6.ClH/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23;/h5-8,15,18H,1-4H3;1H", "smiles": "Cl.COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC"}, {"compound_id": 3428428, "pref_name": "ISOPROPYL 4'-((1-(2-BROMO-5-PENTANAMIDOPHENYL)-3-ETHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "FVWOWORFCQFYEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H35BrFN5O6S/c1-5-7-12-30(40)35-23-15-16-25(33)27(18-23)39-32(42)38(29(6-2)36-39)19-22-14-13-21(17-26(22)34)24-10-8-9-11-28(24)46(43,44)37-31(41)45-20(3)4/h8-11,13-18,20H,5-7,12,19H2,1-4H3,(H,35,40)(H,37,41)", "smiles": "CCCCC(=O)Nc1ccc(Br)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)C)C2=O"}, {"compound_id": 3221558, "pref_name": "PYRIDINE, 2-(1-METHYLHYDRAZINO)-", "inchikey": "QLNFKVFUZHBVHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3/c1-9(7)6-4-2-3-5-8-6/h2-5H,7H2,1H3", "smiles": "CN(N)c1ncccc1"}, {"compound_id": 3253109, "pref_name": "ISOBUTYL CHLOROFORMATE", "inchikey": "YOETUEMZNOLGDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3", "smiles": "CC(C)COC(=O)Cl"}, {"compound_id": 3213991, "pref_name": "1-(4-CYCLOHEXYLPHENYL)PROPAN-1-ONE", "inchikey": "FDXQBKHOYXKTQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O/c1-2-15(16)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3", "smiles": "CCC(=O)c1ccc(cc1)C1CCCCC1"}, {"compound_id": 3212422, "pref_name": "2-UNDECANONE", "inchikey": "KYWIYKKSMDLRDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3", "smiles": "CCCCCCCCCC(C)=O"}, {"compound_id": 3230729, "pref_name": "N-((1-METHYL-2-PYRROLIDINYL)METHYL)-5-SULFAMOYL-O-ANISAMIDE", "inchikey": "QCKAYJICSQJJCU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21N3O4S/c1-17-7-3-4-10(17)9-16-14(18)12-8-11(22(15,19)20)5-6-13(12)21-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,18)(H2,15,19,20)", "smiles": "O=C(NCC1N(C)CCC1)C2=CC(=CC=C2OC)S(=O)(=O)N"}, {"compound_id": 3221056, "pref_name": "2-{[2-(DIBROMOMETHYL)PHENOXY]METHYL}OXIRANE", "inchikey": "RUBIQRSGTVJYHR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10Br2O2/c11-10(12)8-3-1-2-4-9(8)14-6-7-5-13-7/h1-4,7,10H,5-6H2", "smiles": "BrC(Br)C=1C=CC=CC1OCC2OC2"}, {"compound_id": 3451765, "pref_name": "ETHYL 2-(3-(1,3-DIOXOISOINDOLIN-2-YLAMINO)-2-OXO-4-STYRYLAZETIDIN-1-YL)-3-PHENYLPROPANOATE", "inchikey": "LIGSDZPLMXWIHO-ISLYRVAYSA-N", "inchi": "InChI=1S/C30H27N3O5/c1-2-38-30(37)25(19-21-13-7-4-8-14-21)32-24(18-17-20-11-5-3-6-12-20)26(29(32)36)31-33-27(34)22-15-9-10-16-23(22)28(33)35/h3-18,24-26,31H,2,19H2,1H3/b18-17+", "smiles": "CCOC(=O)C(Cc1ccccc1)N2C(\\C=C\\c3ccccc3)C(NN4C(=O)c5ccccc5C4=O)C2=O"}, {"compound_id": 3457352, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-3-CHLOROBENZENE SULFONAMIDE", "inchikey": "BXSQVYRWLVCYDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClFN3O5S/c23-15-2-1-3-19(14-15)33(30,31)26-17-8-10-22(11-9-17)20(28)27(21(29)25-22)12-13-32-18-6-4-16(24)5-7-18/h1-7,14,17,26H,8-13H2,(H,25,29)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NS(=O)(=O)c4cccc(Cl)c4)C2=O)cc1"}, {"compound_id": 3448191, "pref_name": "N-BENZYL-4-(FLUOROMETHYL)-6-METHYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "UQIZIFLLUIGTEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13FN4/c1-9-15-11(7-13)17-12(16-9)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15,16,17)", "smiles": "Cc1nc(CF)nc(NCc2ccccc2)n1"}, {"compound_id": 3245678, "pref_name": "1-ACENAPHTHNONE", "inchikey": "JBXIOAKUBCTDES-UHFFFAOYSA-N", "smiles": "O=C1CC2=C3C1=CC=CC3=CC=C2"}, {"compound_id": 3444350, "pref_name": "(E)-N-METHYL-3-(2-HYDROXYPHENYL)-2-(PHENYL)-PROP-2-ENAMIDE", "inchikey": "ZDNXATPRHOZMRS-SDNWHVSQSA-N", "inchi": "InChI=1S/C16H15NO2/c1-17-16(19)14(12-7-3-2-4-8-12)11-13-9-5-6-10-15(13)18/h2-11,18H,1H3,(H,17,19)/b14-11+", "smiles": "CNC(=O)\\C(=C\\c1ccccc1O)\\c2ccccc2"}, {"compound_id": 2320629, "pref_name": "GIMERACIL", "inchikey": "ZPLQIPFOCGIIHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)", "smiles": "Oc1cc(O)c(Cl)cn1"}, {"compound_id": 3212737, "pref_name": "TETRAETHYL ((DIMETHYLAMINO)METHYLENE)BISPHOSPHONATE", "inchikey": "SQDDGOVNJMIFFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H27NO6P2/c1-7-15-19(13,16-8-2)11(12(5)6)20(14,17-9-3)18-10-4/h11H,7-10H2,1-6H3", "smiles": "CCOP(=O)(OCC)C([NH+](C)C)P(=O)(OCC)OCC"}, {"compound_id": 3260029, "pref_name": "ACETAMIDE, N-[4-(2-HYDROXYETHOXY)PHENYL]-", "inchikey": "PVKHXJDOHVTKKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-8(13)11-9-2-4-10(5-3-9)14-7-6-12/h2-5,12H,6-7H2,1H3,(H,11,13)", "smiles": "CC(=O)Nc1ccc(OCCO)cc1"}, {"compound_id": 3226645, "pref_name": "ISONORURON", "inchikey": "QOBMKVRRANLSMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N2O/c1-15(2)13(16)14-11-6-5-10-8-3-4-9(7-8)12(10)11/h8-12H,3-7H2,1-2H3,(H,14,16)", "smiles": "CN(C)C(O)=NC1CCC2C3CCC(C3)C12"}, {"compound_id": 3225657, "pref_name": "2-((4-AMINO-3,5-DIISOPROPYLPHENYL)METHYL)-4-((4-AMINOPHENYL)METHYL)ANILINE", "inchikey": "IHAKWUDOPXWXGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H33N3/c1-16(2)23-14-20(15-24(17(3)4)26(23)29)13-21-12-19(7-10-25(21)28)11-18-5-8-22(27)9-6-18/h5-10,12,14-17H,11,13,27-29H2,1-4H3", "smiles": "CC(C)c1cc(Cc2c(N)ccc(Cc3ccc(N)cc3)c2)cc(C(C)C)c1N"}, {"compound_id": 3233742, "pref_name": "N-[TERT-BUTOXYCARBONYL]-S-TRITYL-L-CYSTEINE", "inchikey": "JDTOWOURWBDELG-QHCPKHFHSA-N", "inchi": "InChI=1/C27H29NO4S/c1-26(2,3)32-25(31)28-23(24(29)30)19-33-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3,(H,28,31)(H,29,30)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CSC(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3440725, "pref_name": "2,5-DIMETHYL-(1ALPHA,6ALPHA,2BETA,5BETA)-12-OXATRICYCLO-[4.4.1.12,5]-DODEC-3-EN-11-ONE", "inchikey": "NKVVKLFUVVYMEY-UKJIMTQDSA-N", "inchi": "InChI=1S/C13H18O2/c1-12-7-8-13(2,15-12)10-6-4-3-5-9(12)11(10)14/h7-10H,3-6H2,1-2H3/t9-,10-,12-,13-/m0/s1", "smiles": "C[C@]12O[C@@](C)(C=C1)[C@H]3CCCC[C@H]2C3=O"}, {"compound_id": 3448645, "pref_name": "3-DIETHOXYTHIOPHOSPHORYLAMIDO-2-(2',3',4'-TRI-O-ACETYL-BETA-D-XYLOPYRANOSYL-1'-IMINO)THIAZOLIDINE-4-ONE", "inchikey": "BBKGCOMGWFGHSG-GNGOFFRHSA-N", "inchi": "InChI=1S/C18H28N3O10PS2/c1-6-27-32(33,28-7-2)20-21-14(25)9-34-18(21)19-17-16(31-12(5)24)15(30-11(4)23)13(8-26-17)29-10(3)22/h13,15-17H,6-9H2,1-5H3,(H,20,33)/b19-18+/t13-,15+,16-,17-/m1/s1", "smiles": "CCOP(=S)(NN1C(=O)CS/C/1=N/[C@@H]2OC[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)OCC"}, {"compound_id": 3197519, "pref_name": "1,3-BIS(4-HYDROXYPHENYL)PENTANE", "inchikey": "BJSATMBYOOANMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h4-5,7-12,14,18-19H,2-3,6H2,1H3", "smiles": "CCC(CCc1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3460717, "pref_name": "2-METHYL-3-(4-(5-(3-NITROPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "XRIZCMOTRZKCIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H23N5O4/c1-20-32-27-13-6-5-12-26(27)31(38)34(20)24-16-14-22(15-17-24)30(37)35-29(23-10-7-11-25(18-23)36(39)40)19-28(33-35)21-8-3-2-4-9-21/h2-18,29H,19H2,1H3", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(cc3)C(=O)N4N=C(CC4c5cccc(c5)[N+](=O)[O-])c6ccccc6"}, {"compound_id": 3257466, "pref_name": "ISOPROPYLDIMETHYLPYRAZOLONE", "inchikey": "VZHPEWOXZBDJIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N2O/c1-6(2)10-8(11)5-7(3)9(10)4/h5-6H,1-4H3", "smiles": "Cc1cc(=O)n(n1C)C(C)C"}, {"compound_id": 3430862, "pref_name": "PSYCHOTRINE", "inchikey": "NCALAYAMQHIWMN-REIDKSKDSA-N", "inchi": "InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3/t17-,20-,24-/m0/s1", "smiles": "CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC4=NCCc5cc(O)c(OC)cc45"}, {"compound_id": 3254224, "pref_name": "4-[(1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)METHYL]-N-PHENYLBENZENESULPHONAMIDE", "inchikey": "SMUPUARPBURVSD-UHFFFAOYSA-N", "inchi": "InChI=1/C21H16N2O4S/c24-20-18-8-4-5-9-19(18)21(25)23(20)14-15-10-12-17(13-11-15)28(26,27)22-16-6-2-1-3-7-16/h1-13,22H,14H2", "smiles": "O=C1C=2C=CC=CC2C(=O)N1CC3=CC=C(C=C3)S(=O)(=O)NC=4C=CC=CC4"}, {"compound_id": 3216915, "pref_name": "N-(AMINOIMINOMETHYL)BUTYRAMIDE", "inchikey": "OZRCULZKJLSCQW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11N3O/c1-2-3-4(9)8-5(6)7/h2-3H2,1H3,(H4,6,7,8,9)", "smiles": "O=C(NC(=N)N)CCC"}, {"compound_id": 3235668, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 1,2-ETHANEDIYL ESTER, POLYMER WITH OXIRANYLMETHYL 2-METHYL-2-PROPENOATE", "inchikey": "BHHCZVFCISJWIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4.C7H10O3/c1-7(2)9(11)13-5-6-14-10(12)8(3)4;1-5(2)7(8)10-4-6-3-9-6/h1,3,5-6H2,2,4H3;6H,1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCC1CO1.CC(=C)C(=O)OCCOC(=O)C(C)=C"}, {"compound_id": 3437916, "pref_name": "N-(4-BROMONAPHTHALEN-1-YLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "CXCWZYFGFKOMAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13BrN2OS/c19-15-10-11-16(14-9-5-4-8-13(14)15)20-18(23)21-17(22)12-6-2-1-3-7-12/h1-11H,(H2,20,21,22,23)", "smiles": "Brc1ccc(NC(=S)NC(=O)c2ccccc2)c3ccccc13"}, {"compound_id": 3460160, "pref_name": "2-(BENZYLTHIO)-5-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "ZAOHPYOHVLVNTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O2S2/c1-13-16-19(28-17(13)18(22)25)23-21(27-12-14-8-4-2-5-9-14)24(20(16)26)15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H2,22,25)", "smiles": "Cc1c(sc2N=C(SCc3ccccc3)N(C(=O)c12)c4ccccc4)C(=O)N"}, {"compound_id": 3197234, "pref_name": "2-HYDROXYDESIPRAMINE", "inchikey": "NVJBOLMRGMDGLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O/c1-19-11-4-12-20-17-6-3-2-5-14(17)7-8-15-13-16(21)9-10-18(15)20/h2-3,5-6,9-10,13,19,21H,4,7-8,11-12H2,1H3", "smiles": "CNCCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O"}, {"compound_id": 3247019, "pref_name": "PIPERIDINE, 4-METHYL-", "inchikey": "UZOFELREXGAFOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13N/c1-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3", "smiles": "CC1CCNCC1"}, {"compound_id": 3218114, "pref_name": "SORBITAN, MONO-(9Z)-9-OCTADECENOATE", "inchikey": "NWGKJDSIEKMTRX-MDZDMXLPSA-N", "inchi": "InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9+", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O"}, {"compound_id": 3447684, "pref_name": "(1R,2R)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)CYCLOPENTANOL ", "inchikey": "QEEHVPIONMGPLD-HIFRSBDPSA-N", "inchi": "InChI=1S/C15H18ClN3O/c16-14-5-3-12(4-6-14)8-13-2-1-7-15(13,20)9-19-11-17-10-18-19/h3-6,10-11,13,20H,1-2,7-9H2/t13-,15+/m1/s1", "smiles": "O[C@]1(Cn2cncn2)CCC[C@@H]1Cc3ccc(Cl)cc3"}, {"compound_id": 3450002, "pref_name": "4-MESITYL-2,2-DIMETHYL-5-OXO-1-(PIVALOYLOXY)-2,5-DIHYDRO-1H-PYRROL-3-YL 3,3-DIMETHYLBUTANOATE", "inchikey": "PBEXZNABBATZML-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H37NO5/c1-15-12-16(2)19(17(3)13-15)20-21(31-18(28)14-24(4,5)6)26(10,11)27(22(20)29)32-23(30)25(7,8)9/h12-13H,14H2,1-11H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C(C)(C)N(OC(=O)C(C)(C)C)C2=O)c(C)c1"}, {"compound_id": 3239605, "pref_name": "BENZOIC ACID, 3-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-", "inchikey": "ONKRUAQFUNKYAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClF3O3/c15-11-7-9(14(16,17)18)4-5-12(11)21-10-3-1-2-8(6-10)13(19)20/h1-7H,(H,19,20)", "smiles": "OC(=O)c1cccc(Oc2ccc(cc2Cl)C(F)(F)F)c1"}, {"compound_id": 3260456, "pref_name": "METHYL L-NORVALINATE--HYDROGEN CHLORIDE (1/1)", "inchikey": "SNDPXSYFESPGGJ-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1", "smiles": "CCC[C@H](N)C(O)=O"}, {"compound_id": 3230280, "pref_name": "3-CHLORO-4-HYDROXYMANDELIC ACID", "inchikey": "VDBWQCRJTMKEMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7ClO4/c9-5-3-4(1-2-6(5)10)7(11)8(12)13/h1-3,7,10-11H,(H,12,13)", "smiles": "O=C(O)C(O)C1=CC=C(O)C(Cl)=C1"}, {"compound_id": 3221217, "pref_name": "ALLYLTRIPHENYLSTANNANE", "inchikey": "NDUYAGLANMHJHF-UHFFFAOYSA-N", "inchi": "InChI=1/3C6H5.C3H5.Sn/c3*1-2-4-6-5-3-1;1-3-2;/h3*1-5H;3H,1-2H2;/rC21H20Sn/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h2-17H,1,18H2", "smiles": "C=CC[Sn](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3223084, "pref_name": "5-BROMO-2-FLUOROBENZOIC ACID", "inchikey": "PEXAZYDITWXYNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrFO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)", "smiles": "[O-]C(=O)c1cc(Br)ccc1F"}, {"compound_id": 3234853, "pref_name": "CALCIUM DILACTATE", "inchikey": "MKJXYGKVIBWPFZ-UHFFFAOYSA-L", "smiles": "[Ca+2].CC(O)C([O-])=O.CC(O)C([O-])=O"}, {"compound_id": 3460583, "pref_name": "1-(3,4-DIFLUOROPHENYL)-3-(4-(4-METHYLPIPERAZINE-1-CARBONYL)PHENYL)UREA", "inchikey": "QJXIQTVIQNAVPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F2N4O2/c1-24-8-10-25(11-9-24)18(26)13-2-4-14(5-3-13)22-19(27)23-15-6-7-16(20)17(21)12-15/h2-7,12H,8-11H2,1H3,(H2,22,23,27)", "smiles": "CN1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(F)c(F)c3)cc2"}, {"compound_id": 3452278, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-6-BROMO-5,9A,11A-TRIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXYLIC ACID ADAMANTAN-2-YLAMIDE", "inchikey": "YQDYUZIGKAOECQ-PYEDBGOVSA-N", "inchi": "InChI=1S/C30H43BrN2O2/c1-29-8-6-22-20(15-33(3)27-25(31)24(34)7-9-30(22,27)2)21(29)4-5-23(29)28(35)32-26-18-11-16-10-17(13-18)14-19(26)12-16/h16-23,26H,4-15H2,1-3H3,(H,32,35)/t16?,17?,18?,19?,20-,21-,22-,23+,26?,29-,30+/m0/s1", "smiles": "CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC4C5CC6CC(CC4C6)C5)[C@@]3(C)CC[C@@H]2[C@@]7(C)CCC(=O)C(=C17)Br"}, {"compound_id": 3234895, "pref_name": "[(1-NITRO-2-NAPHTHYL)OXY]ACETIC ACID", "inchikey": "SFCJJDUXVOQJMA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9NO5/c14-11(15)7-18-10-6-5-8-3-1-2-4-9(8)12(10)13(16)17/h1-6H,7H2,(H,14,15)", "smiles": "O=C(O)COC=1C=CC=2C=CC=CC2C1[N+](=O)[O-]"}, {"compound_id": 3198640, "pref_name": "BENZO[A]FLUORENONE", "inchikey": "RNICURKFVSAHLQ-UHFFFAOYSA-N", "smiles": "O=C1C2=C(C3=C1C=CC=C3)C=CC4=CC=CC=C24"}, {"compound_id": 2129378, "pref_name": "OC000459", "inchikey": "FATGTHLOZSXOBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)", "smiles": "Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O"}, {"compound_id": 3434258, "pref_name": "2-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOL-5-YL)-4-(4-(PENTYLOXY)PHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "RNQAXBCQIRPXLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26ClN3O2/c1-4-6-7-12-25-15-10-8-14(9-11-15)17-13-26-20(22-17)19-18(21)16(5-2)23-24(19)3/h8-11,17H,4-7,12-13H2,1-3H3", "smiles": "CCCCCOc1ccc(cc1)C2COC(=N2)c3c(Cl)c(CC)nn3C"}, {"compound_id": 3202356, "pref_name": "1,2-ETHANEDIYL BIS(3-AMINOBUT-2-ENOATE)", "inchikey": "XKZRFLCEABGXJI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16N2O4/c1-7(11)5-9(13)15-3-4-16-10(14)6-8(2)12/h5-6H,3-4,11-12H2,1-2H3", "smiles": "O=C(OCCOC(=O)C=C(N)C)C=C(N)C"}, {"compound_id": 3205987, "pref_name": "C.I.DIRECT RED 80", "inchikey": "YIQKLZYTHXTDDT-UHFFFAOYSA-H", "inchi": "InChI=1S/C45H32N10O21S6.6Na/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64;;;;;;/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)N=Nc8ccc(N=Nc3c(cc2cc(ccc2c3O)NC(=O)Nc4ccc7c(c4)cc(c(N=Nc6ccc(N=Nc5ccc(cc5)S([O-])(=O)=O)cc6S([O-])(=O)=O)c7O)S([O-])(=O)=O)S([O-])(=O)=O)c(c8)S([O-])(=O)=O"}, {"compound_id": 3205704, "pref_name": "2-NAPHTHALENECARBOXALDEHYDE, 1,2,3,4,5,6,7,8-OCTAHYDRO-5,5-DIMETHYL-", "inchikey": "POLSEKWMVQFBBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-13(2)7-3-4-11-8-10(9-14)5-6-12(11)13/h9-10H,3-8H2,1-2H3", "smiles": "CC1(C)CCCC2=C1CCC(C2)C=O"}, {"compound_id": 3431258, "pref_name": "2-(4''-N,N-DIMETHYLAMINO)-4-(3'-HYDROXYPHENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPINE ", "inchikey": "BHIYBBZCRKSVSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2OS/c1-25(2)18-12-10-16(11-13-18)23-15-21(17-6-5-7-19(26)14-17)24-20-8-3-4-9-22(20)27-23/h3-14,23,26H,15H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=Nc3ccccc3S2)c4cccc(O)c4"}, {"compound_id": 3228879, "pref_name": "PERFLUOROOCTANE", "inchikey": "YVBBRRALBYAZBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3431964, "pref_name": "5-METHOXY-6-METHYL-4-(PHENYL)-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE ", "inchikey": "ZZQDAVSMSTUQAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3/c1-8-10(12(16)18-2)11(15-13(17)14-8)9-6-4-3-5-7-9/h3-7,11H,1-2H3,(H2,14,15,17)", "smiles": "COC(=O)C1=C(C)NC(=O)NC1c2ccccc2"}, {"compound_id": 3203839, "pref_name": "1-AMINO-9,10-DIHYDRO-4-(METHYLAMINO)-9,10-DIOXOANTHRACENE-2-CARBOXAMIDE", "inchikey": "VJMCKXPFVWESHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O3/c1-19-10-6-9(16(18)22)13(17)12-11(10)14(20)7-4-2-3-5-8(7)15(12)21/h2-6,19H,17H2,1H3,(H2,18,22)", "smiles": "CNc1cc(C(=O)N)c(N)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3219435, "pref_name": "ETHANONE, 1-(4'-NITRO[1,1'-BIPHENYL]-4-YL)-", "inchikey": "CVSGKJVJFSEPSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO3/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(9-7-13)15(17)18/h2-9H,1H3", "smiles": "CC(=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3202551, "pref_name": "BENZENESULFONAMIDE, N-(4-HYDROXYPHENYL)-", "inchikey": "WHZPMLXZOSFAKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3S/c14-11-8-6-10(7-9-11)13-17(15,16)12-4-2-1-3-5-12/h1-9,13-14H", "smiles": "Oc1ccc(NS(=O)(=O)c2ccccc2)cc1"}, {"compound_id": 3221260, "pref_name": "2H-INDAZOL-3-AMINE, 2-METHYL-", "inchikey": "TXPHCQAYEMUUOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3/c1-11-8(9)6-4-2-3-5-7(6)10-11/h2-5H,9H2,1H3", "smiles": "C[N]2C(=C1C=CC=CC1=N2)N"}, {"compound_id": 3211802, "pref_name": "4-HYDROXY-3,4',5-TRICHLOROBIPHENYL", "inchikey": "OICMUGIRBDYVOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3O/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6,16H", "smiles": "Oc1c(Cl)cc(cc1Cl)-c1ccc(Cl)cc1"}, {"compound_id": 3443334, "pref_name": "1-[6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(3-NITROPHENYL)THIOUREA", "inchikey": "DQTVWVJMILXBJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N5O6S/c28-8-7-26-11-16(20(30)15-10-17(29)18-14(19(15)26)5-2-6-23-18)21(31)25-22(34)24-12-3-1-4-13(9-12)27(32)33/h1-6,9-11,28-29H,7-8H2,(H2,24,25,31,34)", "smiles": "OCCN1C=C(C(=O)NC(=S)Nc2cccc(c2)[N+](=O)[O-])C(=O)c3cc(O)c4ncccc4c13"}, {"compound_id": 3196347, "pref_name": "OLEYLDIMETHYLAMINE", "inchikey": "DCNHQNGFLVPROM-QXMHVHEDSA-N", "inchi": "InChI=1S/C20H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h11-12H,4-10,13-20H2,1-3H3/b12-11-", "smiles": "CCCCCCCC/C=CCCCCCCCCN(C)C"}, {"compound_id": 3432813, "pref_name": "SID492326 ", "inchikey": "NIRPYXSTQBPOLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O3/c1-7-12-9-5-3-2-4-8(9)11(16)13(7)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)", "smiles": "CC1=Nc2ccccc2C(=O)N1CC(=O)O"}, {"compound_id": 3231611, "pref_name": "5-[(5-CHLORO-2-HYDROXYPHENYL)AZO]QUINOLIN-8-OL", "inchikey": "AJFRPQSTNAFSHG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10ClN3O2/c16-9-3-5-13(20)12(8-9)19-18-11-4-6-14(21)15-10(11)2-1-7-17-15/h1-8,20-21H", "smiles": "ClC1=CC=C(O)C(N=NC=2C=CC(O)=C3N=CC=CC23)=C1"}, {"compound_id": 3255395, "pref_name": "METHYL VINYL KETONE", "inchikey": "FUSUHKVFWTUUBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3", "smiles": "CC(=O)C=C"}, {"compound_id": 3227400, "pref_name": "BENZOTHIAZOLE, 5,6-DIMETHOXY-2-METHYL-", "inchikey": "SOWIEKUNTPLSOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2S/c1-6-11-7-4-8(12-2)9(13-3)5-10(7)14-6/h4-5H,1-3H3", "smiles": "COc1cc2c(cc1OC)nc(C)s2"}, {"compound_id": 3222241, "pref_name": "BENZENEMETHANETHIOL", "inchikey": "UENWRTRMUIOCKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2", "smiles": "SCc1ccccc1"}, {"compound_id": 3426914, "pref_name": "WAY-100,635", "inchikey": "SBPRIAGPYFYCRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3", "smiles": "COc1ccccc1N2CCN(CCN(C(=O)C3CCCCC3)c4ccccn4)CC2"}, {"compound_id": 3443806, "pref_name": "5-(4-(BENZYLOXY)PHENYL)-3-(4-BROMOPHENYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "LHTJEPDGCHPGPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18BrNO2/c23-19-10-6-17(7-11-19)21-14-22(26-24-21)18-8-12-20(13-9-18)25-15-16-4-2-1-3-5-16/h1-13,22H,14-15H2", "smiles": "Brc1ccc(cc1)C2=NOC(C2)c3ccc(OCc4ccccc4)cc3"}, {"compound_id": 3454364, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-((6-(4,4,4-TRIFLUOROBUTOXY)PYRIDIN-3-YL)METHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "LCIZOPQQBMQSJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClF3N4O2/c1-3-12-14(18)15(25(2)24-12)16(26)23-10-11-5-6-13(22-9-11)27-8-4-7-17(19,20)21/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(OCCCC(F)(F)F)nc2)c1Cl"}, {"compound_id": 3261553, "pref_name": "2,3,4,6,7,8,11-HEPTACHLOROTRIDECANE", "inchikey": "HVAZUEGTYITCDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21Cl7/c1-3-8(15)4-5-9(16)13(20)11(18)6-10(17)12(19)7(2)14/h7-13H,3-6H2,1-2H3", "smiles": "CCC(Cl)CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl"}, {"compound_id": 3219775, "pref_name": "CEBARACETAM", "inchikey": "QPKMIYNBZGPJAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClN3O3/c17-13-3-1-11(2-4-13)12-7-15(22)20(8-12)10-16(23)19-6-5-18-14(21)9-19/h1-4,12H,5-10H2,(H,18,21)", "smiles": "Clc1ccc(cc1)C2CN(CC(=O)N3CCNC(=O)C3)C(=O)C2"}, {"compound_id": 3219811, "pref_name": "3-CHLORO-4-CYCLOHEXYLMETHYLAMINOBENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "XHEUVVAPCWQXSN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17ClN3.BF4/c14-12-8-11(17-15)6-7-13(12)16-9-10-4-2-1-3-5-10;2-1(3,4)5/h6-8,10,16H,1-5,9H2;/q+1;-1", "smiles": "N#[N+]C1=CC=C(NCC2CCCCC2)C(Cl)=C1.F[B-](F)(F)F"}, {"compound_id": 3202993, "pref_name": "4-[(HYDROXYMETHYL)NITROSOAMINO]-1-(3-PYRIDINYL)-1-BUTANONE", "inchikey": "DADWKWOJOMSGPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O3/c14-8-13(12-16)6-2-4-10(15)9-3-1-5-11-7-9/h1,3,5,7,14H,2,4,6,8H2", "smiles": "C1=CC(=CN=C1)C(=O)CCCN(CO)N=O"}, {"compound_id": 3223689, "pref_name": "TOLUENE-A-SULPHONYL CHLORIDE", "inchikey": "OAHKWDDSKCRNFE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7ClO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "O=S(=O)(Cl)CC=1C=CC=CC1"}, {"compound_id": 3452894, "pref_name": "5-HYDROXY-2-((3-HYDROXYPHENOXY)METHYL)-4H-PYRAN-4-ONE", "inchikey": "YNIHEYFSVSQTRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O5/c13-8-2-1-3-9(4-8)16-6-10-5-11(14)12(15)7-17-10/h1-5,7,13,15H,6H2", "smiles": "OC1=COC(=CC1=O)COc2cccc(O)c2"}, {"compound_id": 3219436, "pref_name": "ETHYL 5-ACETAMIDO-4-CYANO-3-METHYLTHENOATE", "inchikey": "HOXMUFDZGGNNEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O3S/c1-4-16-11(15)9-6(2)8(5-12)10(17-9)13-7(3)14/h4H2,1-3H3,(H,13,14)", "smiles": "CCOC(=O)c1c(C)c(C#N)c(NC(=O)C)s1"}, {"compound_id": 3246677, "pref_name": "DIISOBUTYL PHOSPHORODITHIOATE", "inchikey": "SYFIMIPHNTZHIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O2PS2/c1-7(2)5-9-11(12,13)10-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,12,13)", "smiles": "CC(C)COP(S)(=S)OCC(C)C"}, {"compound_id": 3429128, "pref_name": "3-PHENYLAMINO-4-[1-(3-PIPERIDIN-1-YL-PROPYL)-1H-INDOL-3-YL]-PYRROLE-2,5-DIONE ", "inchikey": "JJIVXGZWNOKEDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N4O2/c31-25-23(24(26(32)28-25)27-19-10-3-1-4-11-19)21-18-30(22-13-6-5-12-20(21)22)17-9-16-29-14-7-2-8-15-29/h1,3-6,10-13,18H,2,7-9,14-17H2,(H2,27,28,31,32)", "smiles": "O=C1NC(=O)C(=C1Nc2ccccc2)c3cn(CCCN4CCCCC4)c5ccccc35"}, {"compound_id": 3194568, "pref_name": "4-((10-METHYLPHENOTHIAZIN-2-YL)THIOACETYL)MORPHOLINE", "inchikey": "XGNWSASAYPRWCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2OS2/c1-20-15-4-2-3-5-17(15)24-18-7-6-14(12-16(18)20)13-19(23)21-8-10-22-11-9-21/h2-7,12H,8-11,13H2,1H3", "smiles": "CN1c2cc(CC(=S)N3CCOCC3)ccc2Sc2c1cccc2"}, {"compound_id": 3253870, "pref_name": "BROMCHLORENONE", "inchikey": "KVAWWXSLBDVXHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3BrClNO2/c8-3-1-6-5(2-4(3)9)10-7(11)12-6/h1-2H,(H,10,11)", "smiles": "Clc1cc2c(oc(=O)[nH]2)cc1Br"}, {"compound_id": 3250392, "pref_name": "1,3-NAPHTHALENEDISULFONIC ACID, 6,6'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[4-AMINO-5-HYDROXY-", "inchikey": "OHMJKMNGYYWCHB-UHFFFAOYSA-N", "inchi": "InChI=1/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)", "smiles": "O=S(=O)(O)C1=CC(=C2C=CC(N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C=CC=6C(C5O)=C(N)C(=CC6S(=O)(=O)O)S(=O)(=O)O)C(OC)=C4)=C(O)C2=C1N)S(=O)(=O)O"}, {"compound_id": 3203529, "pref_name": "5-AMINO-4-(AMINOCARBONYL)-1H-PYRAZOLE-3-ACETIC ACID", "inchikey": "YMCCESRRJOSHKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N4O3/c7-5-4(6(8)13)2(9-10-5)1-3(11)12/h1H2,(H2,8,13)(H,11,12)(H3,7,9,10)", "smiles": "NC(=O)c1c(CC(=O)O)[nH]nc1N"}, {"compound_id": 3215254, "pref_name": "2,6-DIMETHOXY-4-PROPYLPHENOL", "inchikey": "YHEWWEXPVKCVFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h6-7,12H,4-5H2,1-3H3", "smiles": "CCCC1=CC(=C(C(=C1)OC)O)OC;CCCc1cc(OC)c(O)c(OC)c1"}, {"compound_id": 3450608, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "OVFCLHQZYWNOGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O5S/c1-26-16-12-17(27-2)21-19(20-16)18(23)14-10-6-7-11-15(14)22-28(24,25)13-8-4-3-5-9-13/h3-12,18,22-23H,1-2H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2ccccc2NS(=O)(=O)c3ccccc3"}, {"compound_id": 3247244, "pref_name": ".BETA.-ALANINE, N-[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]-N-(2-CYANOETHYL)-, METHYL ESTER", "inchikey": "BMUXKUVOASOJKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN5O4/c1-29-19(26)9-12-24(11-2-10-21)15-5-3-14(4-6-15)22-23-18-8-7-16(25(27)28)13-17(18)20/h3-8,13H,2,9,11-12H2,1H3/b23-22+", "smiles": "COC(=O)CCN(CCC#N)c1ccc(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3234507, "pref_name": "4,4-DIMETHYL-2-PROPYL-1,3-DIOXOLANE", "inchikey": "ASGJWJIFWZSCDB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-4-5-7-9-6-8(2,3)10-7/h7H,4-6H2,1-3H3", "smiles": "O1CC(OC1CCC)(C)C"}, {"compound_id": 3245278, "pref_name": "3-METHYLINDOLE-2,3-EPOXIDE", "inchikey": "WHTZCVZCHNDLHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-9-6-4-2-3-5-7(6)10-8(9)11-9/h2-5,8,10H,1H3", "smiles": "CC12c3ccccc3NC1O2"}, {"compound_id": 3428779, "pref_name": "1-{1-BUTYL-3-METHYL-5-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRAZOL-4-YL}-ETHANONE ", "inchikey": "UHEANRBEYXYNFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6O/c1-4-5-14-30-22(23(17(3)31)16(2)27-30)15-18-10-12-19(13-11-18)20-8-6-7-9-21(20)24-25-28-29-26-24/h6-13H,4-5,14-15H2,1-3H3,(H,25,26,28,29)", "smiles": "CCCCn1nc(C)c(C(=O)C)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3456751, "pref_name": "ETHYL 2-(6-CHLORO-3-(4-FLUOROPHENYL)-3,4-DIHYDRO-2-(1H-1,2,4-TRIAZOL-1-YL)QUINAZOLIN-4-YL)ACETATE", "inchikey": "HKUBUECTJGVQAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClFN5O/c1-2-16(28)10-19-17-9-13(21)3-8-18(17)25-20(26-12-23-11-24-26)27(19)15-6-4-14(22)5-7-15/h3-9,11-12,19H,2,10H2,1H3", "smiles": "CCC(=O)CC1N(C(=Nc2ccc(Cl)cc12)n3cncn3)c4ccc(F)cc4"}, {"compound_id": 3224196, "pref_name": "2-METHYL-5H-DIBENZ(B,F)AZEPINE-5-CARBOXAMIDE", "inchikey": "WLUGVRXHDCWYLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O/c1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)18(15)16(17)19/h2-10H,1H3,(H2,17,19)", "smiles": "Cc1cc2c(cc1)N(C(=O)N)c1c(cccc1)C=C2"}, {"compound_id": 3240762, "pref_name": "OCTACHLOROCYCLOPENTENE", "inchikey": "DMZRCHJVWAKCAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5Cl8/c6-1-2(7)4(10,11)5(12,13)3(1,8)9", "smiles": "ClC1=C(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)Cl"}, {"compound_id": 3215474, "pref_name": "METHYLENE IODIDE", "inchikey": "NZZFYRREKKOMAT-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2I2/c2-1-3/h1H2", "smiles": "ICI"}, {"compound_id": 3445191, "pref_name": "6-(2-HYDROXY-3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "FOYMNECBDDYWHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O4S2/c1-27-16-5-3-2-4-15(16)22-8-6-21(7-9-22)12-14(24)13-23-19(25)17-18(20(23)26)29-11-10-28-17/h2-5,14,24H,6-13H2,1H3", "smiles": "COc1ccccc1N2CCN(CC(O)CN3C(=O)C4=C(SCCS4)C3=O)CC2"}, {"compound_id": 3250582, "pref_name": "N,N'-(METHYLENEDI-4,1-PHENYLENE)BIS(DIBENZYLAMINE)", "inchikey": "KXHTVRFSFOPBFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H38N2/c1-5-13-36(14-6-1)30-42(31-37-15-7-2-8-16-37)40-25-21-34(22-26-40)29-35-23-27-41(28-24-35)43(32-38-17-9-3-10-18-38)33-39-19-11-4-12-20-39/h1-28H,29-33H2", "smiles": "C(N(Cc1ccccc1)c1ccc(Cc2ccc(cc2)N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccccc1"}, {"compound_id": 3219212, "pref_name": "2P,3,5-TRICHLOROBIPHENYL, 4-SULFATE", "inchikey": "XWDRZEQZEVVMAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3O4S/c13-9-4-2-1-3-8(9)7-5-10(14)12(11(15)6-7)19-20(16,17)18/h1-6H,(H,16,17,18)", "smiles": "c1ccc(c(c1)c1cc(c(c(c1)Cl)OS(=O)(=O)O)Cl)Cl"}, {"compound_id": 3254236, "pref_name": "N-[2-(3,4-DIMETHOXYPHENYL)-1-METHYLETHYL]-4-ETHOXY-3-METHOXYPHENYLACETAMIDE", "inchikey": "UGBCLZKPTMPXNS-UHFFFAOYSA-N", "inchi": "InChI=1/C22H29NO5/c1-6-28-19-10-8-17(13-21(19)27-5)14-22(24)23-15(2)11-16-7-9-18(25-3)20(12-16)26-4/h7-10,12-13,15H,6,11,14H2,1-5H3,(H,23,24)", "smiles": "O=C(NC(C)CC1=CC=C(OC)C(OC)=C1)CC2=CC=C(OCC)C(OC)=C2"}, {"compound_id": 3242449, "pref_name": "DISODIUM 5-(ACETYLAMINO)-4-HYDROXY-3-[[4-METHYL-3-[(PHENYLAMINO)SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "DQDRCGSHHZHMLK-UHFFFAOYSA-L", "inchi": "InChI=1/C25H22N4O10S3.2Na/c1-14-8-9-18(12-21(14)40(32,33)29-17-6-4-3-5-7-17)27-28-24-22(42(37,38)39)11-16-10-19(41(34,35)36)13-20(26-15(2)30)23(16)25(24)31;;/h3-13,29,31H,1-2H3,(H,26,30)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C(C(=C3)S(=O)(=O)NC=4C=CC=CC4)C)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C"}, {"compound_id": 3455449, "pref_name": "N-(BIPHENYL-2-YL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "JFNNPZNWRTXMCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O3/c1-13-18(20(21,22)23)24-28-19(13)27-12-17(26)25(2)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2ccccc2c3ccccc3"}, {"compound_id": 3253860, "pref_name": "3,3-DIBROMODIHYDROFURAN-2(3H)-ONE", "inchikey": "KGDUHXZTEOESSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Br2O2/c5-4(6)1-2-8-3(4)7/h1-2H2", "smiles": "BrC1(Br)CCOC1=O"}, {"compound_id": 3255567, "pref_name": "CHLORSULFURON", "inchikey": "VJYIFXVZLXQVHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)", "smiles": "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl"}, {"compound_id": 3203061, "pref_name": "ETASULINE", "inchikey": "ZGOWZGZRTGGMMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2S/c1-2-18-16-19-14-9-8-12(17)10-13(14)15(20-16)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)", "smiles": "CCNC1=Nc2ccc(Cl)cc2C(S1)c3ccccc3"}, {"compound_id": 3456125, "pref_name": "(E)-3-(4-HYDROXYPHENYL)-1-(5-ISOPROPYLPYRAZIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "VMYDEOJCEKPROI-VMPITWQZSA-N", "inchi": "InChI=1S/C16H16N2O2/c1-11(2)14-9-18-15(10-17-14)16(20)8-5-12-3-6-13(19)7-4-12/h3-11,19H,1-2H3/b8-5+", "smiles": "CC(C)c1cnc(cn1)C(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3193910, "pref_name": "LITHIUM 4-(2,3-DIHYDROXYPROPOXY)BENZENESULPHONATE", "inchikey": "CEFAXJFSLXZVJN-UHFFFAOYSA-M", "inchi": "InChI=1/C9H12O6S.Li/c10-5-7(11)6-15-8-1-3-9(4-2-8)16(12,13)14;/h1-4,7,10-11H,5-6H2,(H,12,13,14);/q;+1/p-1", "smiles": "[Li+].O=S(=O)([O-])C1=CC=C(OCC(O)CO)C=C1"}, {"compound_id": 3444713, "pref_name": "3,6-DIMETHYL-9-(4-FLUOROPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "OABLDTPYTVHIRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22FNO2/c1-11-7-15-20(17(24)9-11)19(13-3-5-14(22)6-4-13)21-16(23-15)8-12(2)10-18(21)25/h3-6,11-12,19,23H,7-10H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4ccc(F)cc4)C(=O)CC(C)C3"}, {"compound_id": 3437176, "pref_name": "(2R,3R,4S,5R)-2-(6-(CHROMAN-3-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "VTHUKSZZJXOXOS-UVCRECLJSA-N", "inchi": "InChI=1S/C19H21N5O5/c25-6-13-15(26)16(27)19(29-13)24-9-22-14-17(20-8-21-18(14)24)23-11-5-10-3-1-2-4-12(10)28-7-11/h1-4,8-9,11,13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t11?,13-,15-,16-,19-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4COc5ccccc5C4)ncnc23"}, {"compound_id": 3248009, "pref_name": "1-(3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-3-EN-2-YL)ETHAN-1-ONE", "inchikey": "XCBVDXSSPNIVAO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-7-5-6-9-11(12(9,3)4)10(7)8(2)13/h5,9-11H,6H2,1-4H3", "smiles": "O=C(C)C1C(=CCC2C1C2(C)C)C"}, {"compound_id": 3446444, "pref_name": "7-MORPHOLINO-5-PHENYL-1,8-NAPHTHYRIDIN-2-OL", "inchikey": "RXBPQAOQTQSZCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O2/c22-17-7-6-14-15(13-4-2-1-3-5-13)12-16(19-18(14)20-17)21-8-10-23-11-9-21/h1-7,12H,8-11H2,(H,19,20,22)", "smiles": "Oc1ccc2c(cc(nc2n1)N3CCOCC3)c4ccccc4"}, {"compound_id": 3250955, "pref_name": "2-AMMONIO-5-CHLOROTHIAZOLIUM DICHLORIDE", "inchikey": "BDODUCHZRFHXHR-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3ClN2S.2ClH/c4-2-1-6-3(5)7-2;;/h1H,(H2,5,6);2*1H", "smiles": "[Cl-].[Cl-].ClC=1SC(=[NH+]C1)[NH3+]"}, {"compound_id": 3251052, "pref_name": "METHYL 1,4-DIMETHYL-1H-PYRROLE-2-ACETATE", "inchikey": "AQMWRBXTZPSEQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-7-4-8(10(2)6-7)5-9(11)12-3/h4,6H,5H2,1-3H3", "smiles": "COC(=O)Cc1cc(C)cn1C"}, {"compound_id": 3453906, "pref_name": "2-METHOXY-N-METHYL-2-(3-(M-TOLYLOXY)PHENYL)ACETAMIDE", "inchikey": "PVPTYOTYLXYAKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO3/c1-12-6-4-8-14(10-12)21-15-9-5-7-13(11-15)16(20-3)17(19)18-2/h4-11,16H,1-3H3,(H,18,19)", "smiles": "CNC(=O)C(OC)c1cccc(Oc2cccc(C)c2)c1"}, {"compound_id": 3208069, "pref_name": "ETHYL ALANINATE", "inchikey": "ROBXZHNBBCHEIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11NO2/c1-3-8-5(7)4(2)6/h4H,3,6H2,1-2H3", "smiles": "CCOC(=O)C(C)N"}, {"compound_id": 3220474, "pref_name": "BENZENE-1,3,5-TRIYLTRIS[(2-ETHYLAZIRIDIN-1-YL)METHANONE]", "inchikey": "WTGFSHHTVSYGMF-UHFFFAOYNA-N", "inchi": "InChI=1S/C21H27N3O3/c1-4-16-10-22(16)19(25)13-7-14(20(26)23-11-17(23)5-2)9-15(8-13)21(27)24-12-18(24)6-3/h7-9,16-18H,4-6,10-12H2,1-3H3/t16-,17-,18+,22+,23+,24+/m1/s1", "smiles": "CCC1CN1C(=O)c1cc(cc(c1)C(=O)N1CC1CC)C(=O)N1CC1CC"}, {"compound_id": 3215898, "pref_name": "4-CYCLOHEXYL-2,6-XYLENOL", "inchikey": "JEOOYEDQODNSOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-10-8-13(9-11(2)14(10)15)12-6-4-3-5-7-12/h8-9,12,15H,3-7H2,1-2H3", "smiles": "Cc1cc(cc(C)c1O)C1CCCCC1"}, {"compound_id": 3249125, "pref_name": "BORON ZINC HYDROXIDE OXIDE (B12ZN4(OH)14O15)", "inchikey": "GRAWFQNFTLXFOR-UHFFFAOYSA-N", "inchi": "InChI=1S/6B2O3.7H2O.4O.4Zn/c6*3-1-4-2(3)5-1;;;;;;;;;;;;;;;/h;;;;;;7*1H2;;;;;;;;/q;;;;;;;;;;;;;4*-1;4*+1", "smiles": "O.O.O.O.O.O.O.[O-][Zn+].[O-][Zn+].[O-][Zn+].[O-][Zn+].O1B2OB1O2.O1B2OB1O2.O1B2OB1O2.O1B2OB1O2.O1B2OB1O2.O1B2OB1O2"}, {"compound_id": 3222777, "pref_name": "ACETAMIDE, N-[2-[2-(4-CHLORO-3-CYANO-5-FORMYL-2-THIENYL)DIAZENYL]-5-(DIETHYLAMINO)PHENYL]-2-METHOXY-", "inchikey": "SXIKWSUXCBSFTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN5O3S/c1-4-25(5-2)12-6-7-14(15(8-12)22-17(27)11-28-3)23-24-19-13(9-21)18(20)16(10-26)29-19/h6-8,10H,4-5,11H2,1-3H3,(H,22,27)", "smiles": "CCN(CC)c1ccc(N=Nc2sc(C=O)c(Cl)c2C#N)c(NC(=O)COC)c1"}, {"compound_id": 3209410, "pref_name": "5-ALLYL-OCTAHYDRO-4,7-METHANO-1H-INDEN-5-OL", "inchikey": "RFMGDEQGIOAYPI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-2-6-13(14)8-9-7-12(13)11-5-3-4-10(9)11/h2,9-12,14H,1,3-8H2", "smiles": "OC1(CC=C)CC2CC1C3CCCC23"}, {"compound_id": 2126279, "pref_name": "CLENBUTEROL HYDROCHLORIDE", "inchikey": "OPXKTCUYRHXSBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H", "smiles": "CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1.Cl"}, {"compound_id": 3430461, "pref_name": "VULPINIC ACID", "inchikey": "OMZRMXULWNMRAE-BMRADRMJSA-N", "inchi": "InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+", "smiles": "COC(=O)\\C(=C/1\\OC(=O)C(=C1O)c2ccccc2)\\c3ccccc3"}, {"compound_id": 3238222, "pref_name": "2-PROPYLHEPTYL ALCOHOL, 10 EO", "inchikey": "ZRGUCUVBSFDCMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O11/c1-3-5-6-7-9-30(8-4-2)41-29-28-40-27-26-39-25-24-38-23-22-37-21-20-36-19-18-35-17-16-34-15-14-33-13-12-32-11-10-31/h30-31H,3-29H2,1-2H3", "smiles": "CCCCCCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCC"}, {"compound_id": 3198286, "pref_name": "HEXYL 4-(DIMETHYLAMINO)BENZOATE", "inchikey": "VUCSJYLUTKBDEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c1-4-5-6-7-12-18-15(17)13-8-10-14(11-9-13)16(2)3/h8-11H,4-7,12H2,1-3H3", "smiles": "CCCCCCOC(=O)c1ccc(cc1)N(C)C"}, {"compound_id": 3456859, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)-6-PROPOXYBENZOIC ACID", "inchikey": "ZQDIAJKKORYIJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O5S/c1-4-8-23-10-6-5-7-11(14(10)15(19)20)24-16-17-12(21-2)9-13(18-16)22-3/h5-7,9H,4,8H2,1-3H3,(H,19,20)", "smiles": "CCCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O"}, {"compound_id": 3249925, "pref_name": "3-CYCLOHEXENE-1-METHANOL, .ALPHA.,4,6,6-TETRAMETHYL-, 1-FORMATE", "inchikey": "LYXVXHDZNUEEGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-9-5-6-11(10(2)14-8-13)12(3,4)7-9/h5,8,10-11H,6-7H2,1-4H3", "smiles": "CC(OC=O)C1CC=C(C)CC1(C)C"}, {"compound_id": 2324616, "pref_name": "AMCENESTRANT", "inchikey": "KISZAGQTIXIVAR-VWLOTQADSA-N", "inchi": "InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1", "smiles": "O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1"}, {"compound_id": 3231225, "pref_name": "CTR 6110", "inchikey": "HHLAJTWCKSBJFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N4O3S2/c1-13-9(15)8(19-10(13)18)12-11-6-2-4-7(5-3-6)14(16)17/h2-5,8H,1H3", "smiles": "CN1C(=S)SC(N=Nc2ccc(cc2)[N+]([O-])=O)C1=O"}, {"compound_id": 3244275, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2-(2-BROMOETHYL)-", "inchikey": "CHZXTOCAICMPQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrNO2/c11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,5-6H2", "smiles": "BrCCN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3230060, "pref_name": "TRIFLUORO-10H-PHENOTHIAZINE", "inchikey": "ILAKSAOPWGMEMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H6F3NS/c13-6-5-9-12(11(15)10(6)14)16-7-3-1-2-4-8(7)17-9/h1-5,16H", "smiles": "FC=1C=C2SC=3C=CC=CC3NC2=C(F)C1F"}, {"compound_id": 3227909, "pref_name": "GLYOCTAMIDE", "inchikey": "XTOBSLUVJNOXGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O3S/c1-13-9-11-15(12-10-13)22(20,21)18-16(19)17-14-7-5-3-2-4-6-8-14/h9-12,14H,2-8H2,1H3,(H2,17,18,19)", "smiles": "Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCCCCCC2"}, {"compound_id": 3453657, "pref_name": "PENTYL 3-(4-ISOPROPYLPHENYL)ACRYLATE", "inchikey": "SHUGWDYUEXEDGT-FMIVXFBMSA-N", "inchi": "InChI=1S/C17H24O2/c1-4-5-6-13-19-17(18)12-9-15-7-10-16(11-8-15)14(2)3/h7-12,14H,4-6,13H2,1-3H3/b12-9+", "smiles": "CCCCCOC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3243597, "pref_name": "3BETA, 12ALPHA-DIHYDROXY-5BETA-CHOLANOIC ACID", "inchikey": "KXGVEGMKQFWNSR-OFYXWCICSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3212570, "pref_name": "ARACHIDYL GLYCOL", "inchikey": "KUWCMTFKTVOJID-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21/h20-22H,2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCC(O)CO"}, {"compound_id": 3249885, "pref_name": "CINOBUFAGIN", "inchikey": "BNZAGRNEEMGADQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34O6/c1-14(27)31-22-21(15-8-11-30-20(29)12-15)25(3)10-7-18-19(26(25)23(22)32-26)5-4-16-13-17(28)6-9-24(16,18)2/h8,11-12,16-19,21-23,28H,4-7,9-10,13H2,1-3H3", "smiles": "CC(=O)OC1C2OC22C3CCC4CC(O)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC=C1"}, {"compound_id": 3438600, "pref_name": "8-((5-(5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOXY)PENTYL)OXY)-2-METHYLQUINOLINE", "inchikey": "RDJQRXBNBVPFMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24Cl3NO3/c1-18-8-9-19-6-5-7-25(27(19)31-18)32-14-3-2-4-15-33-26-17-21(29)11-13-24(26)34-23-12-10-20(28)16-22(23)30/h5-13,16-17H,2-4,14-15H2,1H3", "smiles": "Cc1ccc2cccc(OCCCCCOc3cc(Cl)ccc3Oc4ccc(Cl)cc4Cl)c2n1"}, {"compound_id": 3438483, "pref_name": "1-[2-(2-CHLORO(3-QUINOLYL))-5-(4-NITROPHENYL)(1,3,4-OXADIAZOLIN-3-YL)]-3-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "UBPDTCOVBPLUNJ-VGOFMYFVSA-N", "inchi": "InChI=1S/C26H16ClN5O6/c27-24-21(15-18-3-1-2-4-22(18)28-24)26-30(23(33)14-7-16-5-10-19(11-6-16)31(34)35)29-25(38-26)17-8-12-20(13-9-17)32(36)37/h1-15,26H/b14-7+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\C(=O)N2N=C(OC2c3cc4ccccc4nc3Cl)c5ccc(cc5)[N+](=O)[O-])cc1"}, {"compound_id": 3256770, "pref_name": "1,3-DIOXANE, 5-METHYL-2-(2-METHYLPROPYL)-, CIS-", "inchikey": "MBEPJPZPFKXSPV-DTORHVGOSA-N", "inchi": "InChI=1S/C9H18O2/c1-7(2)4-9-10-5-8(3)6-11-9/h7-9H,4-6H2,1-3H3/t8-,9+", "smiles": "C[C@H]1CO[C@H](OC1)CC(C)C"}, {"compound_id": 3222761, "pref_name": "PHENOL, 3,5-BIS(1-METHYLETHYL)-", "inchikey": "YYOQJBLGFMMRLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-8(2)10-5-11(9(3)4)7-12(13)6-10/h5-9,13H,1-4H3", "smiles": "CC(C)c1cc(cc(O)c1)C(C)C"}, {"compound_id": 3207732, "pref_name": "SEC-BUTYL 2-CHLOROACETOACETATE", "inchikey": "LWDKBLSLKFREPX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13ClO3/c1-3-6(2)12-8(11)4-7(10)5-9/h6H,3-5H2,1-2H3", "smiles": "O=C(OC(C)CC)CC(=O)CCl"}, {"compound_id": 2125826, "pref_name": "APTO-253", "inchikey": "NIRXBXIPHUTNNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28)", "smiles": "Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1"}, {"compound_id": 3227780, "pref_name": "2-(4,,-TRIBROMO-3-HYDROXYQUINOLIN-2-YL)-1H-INDENE-1,3(2H)-DIONE", "inchikey": "ROPYBUNRWPMKDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H8Br3NO3/c19-9-5-6-10-11(13(9)20)14(21)18(25)15(22-10)12-16(23)7-3-1-2-4-8(7)17(12)24/h1-6,12,25H", "smiles": "Oc1c(Br)c2c(ccc(Br)c2Br)nc1C1C(=O)c2ccccc2C1=O"}, {"compound_id": 3456580, "pref_name": "N-(5-(4-BROMOPHENYL)-1,3,4-THIADIAZOL-2-YL)-2,6-DIMETHOXYBENZAMIDE", "inchikey": "ALSJVSPWCXFZHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrN3O3S/c1-23-12-4-3-5-13(24-2)14(12)15(22)19-17-21-20-16(25-17)10-6-8-11(18)9-7-10/h3-9H,1-2H3,(H,19,21,22)", "smiles": "COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccc(Br)cc3"}, {"compound_id": 3209209, "pref_name": "ALPHA-METHYLTHIOFENTANYL", "inchikey": "YPOXDUYRRSUFFG-UHFFFAOYSA-N", "inchi": "InChI=1/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3", "smiles": "CCC(=O)N(c1ccccc1)C1CCN([C@@H](C)Cc2cccs2)CC1"}, {"compound_id": 2127860, "pref_name": "PKI-179", "inchikey": "WXUUCRLKXQMWRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)", "smiles": "O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1"}, {"compound_id": 3434748, "pref_name": "2-(2,2-DIMETHYL-2H-CHROMEN-6-YL)ETHYLAMINE", "inchikey": "FEEUZZFWOKNJNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO.ClH/c1-13(2)7-5-11-9-10(6-8-14)3-4-12(11)15-13;/h3-5,7,9H,6,8,14H2,1-2H3;1H", "smiles": "Cl.CC1(C)Oc2ccc(CCN)cc2C=C1"}, {"compound_id": 3431295, "pref_name": "11-CHLORO-2-CHLORO-5H-INDOLO[2,3-B]QUINOLINE ", "inchikey": "ZAQQCSUQYQFVKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl2N2/c16-8-5-6-12-10(7-8)14(17)13-9-3-1-2-4-11(9)18-15(13)19-12/h1-7H,(H,18,19)", "smiles": "Clc1ccc2nc3[nH]c4ccccc4c3c(Cl)c2c1"}, {"compound_id": 3247460, "pref_name": "MONALIDE", "inchikey": "KXGYBSNVFXBPNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16)", "smiles": "CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3230168, "pref_name": "2-(2-HYDROXYETHOXY)ETHYL NONANOATE", "inchikey": "ZVOVLKDYBIPZAM-UHFFFAOYSA-N", "smiles": "CCCCCCCCC(=O)OCCOCCO"}, {"compound_id": 3430963, "pref_name": "DIFENOCONAZOLE", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3", "smiles": "CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl"}, {"compound_id": 3453659, "pref_name": "2-ISOPROPYL-5-METHYLPHENYL 3-(4-ISOPROPYLPHENYL)ACRYLATE", "inchikey": "DNITXMNLCIMUKF-UKTHLTGXSA-N", "inchi": "InChI=1S/C22H26O2/c1-15(2)19-10-7-18(8-11-19)9-13-22(23)24-21-14-17(5)6-12-20(21)16(3)4/h6-16H,1-5H3/b13-9+", "smiles": "CC(C)c1ccc(\\C=C\\C(=O)Oc2cc(C)ccc2C(C)C)cc1"}, {"compound_id": 3259817, "pref_name": "HEXASODIUM 4,4-[VINYLENEBIS[(3-SULPHONATO-4,1-PHENYLENE)IMINO[6-MORPHOLINO-1,3,5-TRIAZINE-4,2-DIYL]IMINO]]BIS[5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE]", "inchikey": "KQRXXYPPZZWIBM-QQGDUZMZSA-N", "inchi": "InChI=1S/C60H52N16O22S6/c77-53-49-35(27-47(103(91,92)93)51(53)73-71-37-7-3-1-4-8-37)25-41(99(79,80)81)31-43(49)63-57-65-55(67-59(69-57)75-17-21-97-22-18-75)61-39-15-13-33(45(29-39)101(85,86)87)11-12-34-14-16-40(30-46(34)102(88,89)90)62-56-66-58(70-60(68-56)76-19-23-98-24-20-76)64-44-32-42(100(82,83)84)26-36-28-48(104(94,95)96)52(54(78)50(36)44)74-72-38-9-5-2-6-10-38/h1-16,25-32,77-78H,17-24H2,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,61,63,65,67,69)(H2,62,64,66,68,70)/b12-11+,73-71?,74-72?", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Oc1c(N=Nc2ccccc2)c(cc3cc(cc(Nc4nc(Nc5ccc(C=Cc6ccc(Nc7nc(Nc8cc(cc9cc(c(N=Nc%10ccccc%10)c(O)c89)[S]([O-])(=O)=O)[S]([O-])(=O)=O)nc(n7)N%11CCOCC%11)cc6[S]([O-])(=O)=O)c(c5)[S]([O-])(=O)=O)nc(n4)N%12CCOCC%12)c13)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3194728, "pref_name": "ACETALDEHYDE DIISOAMYL ACETAL", "inchikey": "LXKCTPBHCJDSKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3", "smiles": "CC(C)CCOC(C)OCCC(C)C"}, {"compound_id": 3261327, "pref_name": "ACETYLMETHYLCYCLOHEXENE", "inchikey": "HOBBEYSRFFJETF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3", "smiles": "CC(=O)C1CCC(=CC1)C"}, {"compound_id": 3237087, "pref_name": "4,5-DIBROMOHEXAHYDROPHTHALIC ANHYDRIDE", "inchikey": "MTFOVFKEUAKPNY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8Br2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h3-6H,1-2H2", "smiles": "O=C1OC(=O)C2CC(Br)C(Br)CC12"}, {"compound_id": 3457458, "pref_name": "1-(2-METHYLPHENYL)-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "ZJTPXKAVKDDWCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N7OS2/c1-14-5-2-3-7-18(14)28-22(32)27-16-8-9-19-17(11-16)21(26-13-25-19)33-23-30-29-20(31-23)15-6-4-10-24-12-15/h2-13H,1H3,(H2,27,28,32)", "smiles": "Cc1ccccc1NC(=S)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2"}, {"compound_id": 3220783, "pref_name": "2-CYCLOHEXEN-1-YL ISOVALERATE", "inchikey": "VTPOVJAZJFDVMX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h4,6,9-10H,3,5,7-8H2,1-2H3", "smiles": "O=C(OC1C=CCCC1)CC(C)C"}, {"compound_id": 3205418, "pref_name": "BENZOYL CHLORIDE, 4-BROMO-", "inchikey": "DENKGPBHLYFNGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrClO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H", "smiles": "ClC(=O)c1ccc(Br)cc1"}, {"compound_id": 3240003, "pref_name": "2-OCTENE, 8-(2,2-DIMETHOXYETHOXY)-2,6-DIMETHYL-", "inchikey": "NVDQZWFNNNAZNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O3/c1-12(2)7-6-8-13(3)9-10-17-11-14(15-4)16-5/h7,13-14H,6,8-11H2,1-5H3", "smiles": "COC(COCCC(C)CCC=C(C)C)OC"}, {"compound_id": 3211079, "pref_name": "LINALOOL", "inchikey": "CDOSHBSSFJOMGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3", "smiles": "CC(C)=CCCC(C)(O)C=C"}, {"compound_id": 3257101, "pref_name": "5-(METHYLTHIO)-O-ANISIC ACID", "inchikey": "QTKWJUXASAOROX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3S/c1-12-8-4-3-6(13-2)5-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)", "smiles": "COc1c(cc(SC)cc1)C(=O)O"}, {"compound_id": 3201505, "pref_name": "17-BETA-HYDROXYESTR-4-EN-3-ONE 17-(UNDEC-10-ENOATE)", "inchikey": "FZHPIXXLEHKOKS-MVTMSODMSA-N", "inchi": "InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h3,20,23-27H,1,4-19H2,2H3/t23-,24-,25-,26-,27-,29+/m0/s1", "smiles": "CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2OC(=O)CCCCCCCCC=C"}, {"compound_id": 3456091, "pref_name": "(E)-2-(2-(3,4-DICHLOROPHENOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "QWOJOFUYIIHUBT-HMMYKYKNSA-N", "inchi": "InChI=1S/C16H14Cl2N2O3/c1-19-16(21)15(20-22-2)11-5-3-4-6-14(11)23-10-7-8-12(17)13(18)9-10/h3-9H,1-2H3,(H,19,21)/b20-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccc(Cl)c(Cl)c2"}, {"compound_id": 3216377, "pref_name": "3-AMINO-5-((METHYLAMINO)CARBONYL)BENZOIC ACID", "inchikey": "SIIWAVHOCVSSKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3/c1-11-8(12)5-2-6(9(13)14)4-7(10)3-5/h2-4H,10H2,1H3,(H,11,12)(H,13,14)", "smiles": "CNC(=O)c1cc(cc(N)c1)C(=O)O"}, {"compound_id": 3442423, "pref_name": "HEPT-D-DIBOA", "inchikey": "MBNBRVLUIJGOIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO4/c1-2-3-4-5-10-15(18)20-16-12-8-6-7-9-13(12)19-11-14(16)17/h6-9H,2-5,10-11H2,1H3", "smiles": "CCCCCCC(=O)ON1C(=O)COc2ccccc12"}, {"compound_id": 3262388, "pref_name": "FUROYLGLYCINE", "inchikey": "KSPQDMRTZZYQLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)", "smiles": "C1=COC(=C1)C(=O)NCC(=O)O"}, {"compound_id": 3441904, "pref_name": "COENZYME Q9", "inchikey": "UUGXJSBPSRROMU-WJNLUYJISA-N", "inchi": "InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+", "smiles": "COC1=C(OC)C(=O)C(=C(C)C1=O)C\\C=C(/C)\\CC\\C=C(/C)\\CC\\C=C(/C)\\CC\\C=C(/C)\\CC\\C=C(/C)\\CC\\C=C(/C)\\CC\\C=C(/C)\\CC\\C=C(/C)\\CCC=C(C)C"}, {"compound_id": 3223311, "pref_name": "LITHIUM 1-[2-(DIETHYLAMINO)ETHYL] 2-DODECENYLSUCCINATE", "inchikey": "ALFDZZGINSAFGA-UHFFFAOYSA-M", "inchi": "InChI=1/C22H41NO4.Li/c1-4-7-8-9-10-11-12-13-14-15-16-20(19-21(24)25)22(26)27-18-17-23(5-2)6-3;/h14-15,20H,4-13,16-19H2,1-3H3,(H,24,25);/q;+1/p-1", "smiles": "[Li+].O=C([O-])CC(C(=O)OCCN(CC)CC)CC=CCCCCCCCCC"}, {"compound_id": 3250246, "pref_name": "PROPISOCHLOR", "inchikey": "KZNDFYDURHAESM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-12(4)15(13)17(14(18)9-16)10-19-11(2)3/h6-8,11H,5,9-10H2,1-4H3", "smiles": "CCc1cccc(C)c1N(COC(C)C)C(=O)CCl"}, {"compound_id": 3262329, "pref_name": "BENZYLTRIETHYLAMMONIUM CHLORIDE", "inchikey": "HTZCNXWZYVXIMZ-UHFFFAOYSA-M", "inchi": "InChI=1/C13H22N.ClH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CC[N+](CC)(CC)Cc1ccccc1"}, {"compound_id": 3240885, "pref_name": "4-(BIS(PHENYLMETHYL)AMINO)-3-ETHOXYBENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "NQMXZPCBBPPFGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N3O/c1-2-26-22-15-20(24-23)13-14-21(22)25(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3/q+1", "smiles": "F[B-](F)(F)F.CCOc1c(ccc(c1)[N+]#N)N(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3217293, "pref_name": "NICOFURATE", "inchikey": "BNYZXONJFQJYPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H28N4O11/c1-21-26(35(44)45-2)15-27(47-21)29(49-33(42)24-9-5-13-38-18-24)30(50-34(43)25-10-6-14-39-19-25)28(48-32(41)23-8-4-12-37-17-23)20-46-31(40)22-7-3-11-36-16-22/h3-19,28-30H,20H2,1-2H3", "smiles": "COC(=O)c1cc(oc1C)C(OC(=O)c2cccnc2)C(OC(=O)c3cccnc3)C(COC(=O)c4cccnc4)OC(=O)c5cccnc5"}, {"compound_id": 3427546, "pref_name": "SALICYLHYDROXAMIC ACID", "inchikey": "HBROZNQEVUILML-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)", "smiles": "ONC(=O)c1ccccc1O"}, {"compound_id": 3457122, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "GOWCLDZKCUVLGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClF3N3O2/c1-3-17-18(22)19(28(2)27-17)20(29)26-12-13-4-8-15(9-5-13)30-16-10-6-14(7-11-16)21(23,24)25/h4-11H,3,12H2,1-2H3,(H,26,29)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(cc3)C(F)(F)F)cc2)c1Cl"}, {"compound_id": 3448943, "pref_name": "2-ALLYL-4-ETHOXY-1-(ISOPENTYLOXY)BENZENE", "inchikey": "KLODMCWKMKZRIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-5-7-14-12-15(17-6-2)8-9-16(14)18-11-10-13(3)4/h5,8-9,12-13H,1,6-7,10-11H2,2-4H3", "smiles": "CCOc1ccc(OCCC(C)C)c(CC=C)c1"}, {"compound_id": 3239281, "pref_name": "DIETHYL SULPHATE, COMPOUND WITH [[2-(HEPTADECENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ETHYL]AMINE (1:1)", "inchikey": "JELGZKYKLUZXRG-UHFFFAOYSA-N", "inchi": "InChI=1/C22H43N3.C4H10O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-24-19-20-25(22)21(2)23;1-3-7-9(5,6)8-4-2/h17-18,21H,3-16,19-20,23H2,1-2H3;3-4H2,1-2H3", "smiles": "O=S(=O)(OCC)OCC.N1=C(C=CCCCCCCCCCCCCCCC)N(CC1)C(N)C"}, {"compound_id": 3207341, "pref_name": "2-BUTEN-1-ONE, 1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-, (2Z)-", "inchikey": "BGTBFNDXYDYBEY-ALCCZGGFSA-N", "inchi": "InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5-", "smiles": "CC=C/C(=O)C1=C(C)CCCC1(C)C"}, {"compound_id": 3244537, "pref_name": "4,4'-METHYLENEBIS(2-CHLOROANILINE)", "inchikey": "IBOFVQJTBBUKMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2", "smiles": "Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"}, {"compound_id": 3429663, "pref_name": "HALOFENOZIDE", "inchikey": "CNKHSLKYRMDDNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)", "smiles": "CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c2ccccc2"}, {"compound_id": 3207359, "pref_name": "1,4,7-TRIOXA-10-AZACYCLODODECANE", "inchikey": "QNSRHBOZQLXYNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO3/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9H,1-8H2", "smiles": "C1COCCOCCOCC[NH2+]1"}, {"compound_id": 2319315, "pref_name": "ELEXACAFTOR", "inchikey": "MVRHVFSOIWFBTE-INIZCTEOSA-N", "inchi": "InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1", "smiles": "Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C"}, {"compound_id": 3432508, "pref_name": "N-PHENYLCINNAMAMIDE", "inchikey": "FIIZQHKGJMRJIL-VAWYXSNFSA-N", "inchi": "InChI=1S/C15H13NO/c17-15(16-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,(H,16,17)/b12-11+", "smiles": "O=C(Nc1ccccc1)\\C=C\\c2ccccc2"}, {"compound_id": 3203353, "pref_name": "N-[(1-ETHYLPYRROLIDIN-2-YL)METHYL]-5-(ETHYLTHIO)-2-METHOXYBENZAMIDE PHOSPHATE", "inchikey": "TVUDHJIMDCAZEW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26N2O2S.H3O4P/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(22-5-2)8-9-16(15)21-3;1-5(2,3)4/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20);(H3,1,2,3,4)", "smiles": "O=C(NCC1N(CC)CCC1)C2=CC(SCC)=CC=C2OC.O=P(O)(O)O"}, {"compound_id": 3261495, "pref_name": "AVE9423", "inchikey": "OEMJXSVJXPIFMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H12Cl2F2N2O5/c24-14-8-19-12(7-17(14)28-20-15(25)5-10(26)6-16(20)27)21(30)13(23(33)34)9-29(19)18-4-2-1-3-11(18)22(31)32/h1-9,28H,(H,31,32)(H,33,34)", "smiles": "C1=CC=C(C(=C1)C(=O)O)N2C=C(C(=O)C3=CC(=C(C=C32)Cl)NC4=C(C=C(C=C4Cl)F)F)C(=O)O"}, {"compound_id": 3251215, "pref_name": "2-(ACETYLHYDRAZONO)-2-PHENYLACETOHYDRAZIDE", "inchikey": "GMMXCUJVWPKZDL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12N4O2/c1-7(15)13-14-9(10(16)12-11)8-5-3-2-4-6-8/h2-6H,11H2,1H3,(H,12,16)(H,13,15)", "smiles": "O=C(NN)C(=NNC(=O)C)C=1C=CC=CC1"}, {"compound_id": 3210450, "pref_name": "2-(ETHYL(3-METHYLPHENYL)AMINO)ACETONITRILE", "inchikey": "XLAYCZJJQWGFAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2/c1-3-13(8-7-12)11-6-4-5-10(2)9-11/h4-6,9H,3,8H2,1-2H3", "smiles": "CCN(CC#N)c1cc(C)ccc1"}, {"compound_id": 2125105, "pref_name": "QUAZEPAM", "inchikey": "IKMPWMZBZSAONZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2", "smiles": "Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21"}, {"compound_id": 3205760, "pref_name": "2,2'-DIBENZOYLAMINODIPHENYL DISULFIDE", "inchikey": "ZHMIOPLMFZVSHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N2O2S2/c29-25(19-11-3-1-4-12-19)27-21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)28-26(30)20-13-5-2-6-14-20/h1-18H,(H,27,29)(H,28,30)", "smiles": "O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3452440, "pref_name": "5-(PIPERIDIN-1-YLMETHYL)-6-[7-(DIETHYLAMINO)-2-OXO-2H-CHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-SULFONAMIDE", "inchikey": "PRKHOEYSCFNTCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N6O4S2/c1-3-28(4-2)16-9-8-15-12-17(21(30)33-19(15)13-16)20-18(14-27-10-6-5-7-11-27)29-22(25-20)34-23(26-29)35(24,31)32/h8-9,12-13H,3-7,10-11,14H2,1-2H3,(H2,24,31,32)", "smiles": "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4sc(nn4c3CN5CCCCC5)S(=O)(=O)N"}, {"compound_id": 3427793, "pref_name": "1,8-NAPHTHALIC ANHYDRIDE", "inchikey": "GRSMWKLPSNHDHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6H", "smiles": "O=C1OC(=O)c2cccc3cccc1c23"}, {"compound_id": 3251255, "pref_name": "1-BENZYL-N-PIPERIDIN-4-YL-1H-BENZIMIDAZOL-2-AMINE DIHYDROBROMIDE", "inchikey": "QNSAKENZIKRDGL-UHFFFAOYSA-N", "inchi": "InChI=1/C19H22N4.2BrH/c1-2-6-15(7-3-1)14-23-18-9-5-4-8-17(18)22-19(23)21-16-10-12-20-13-11-16;;/h1-9,16,20H,10-14H2,(H,21,22);2*1H", "smiles": "Br.Br.N=1C=2C=CC=CC2N(C1NC3CCNCC3)CC=4C=CC=CC4"}, {"compound_id": 3214915, "pref_name": "1,6-DIMETHYL-2-[(1-METHYL-4(1H)-QUINOLYLIDENE)METHYL]QUINOLINIUM IODIDE", "inchikey": "GGVGEPBFZGZKFG-UHFFFAOYSA-M", "inchi": "InChI=1/C22H21N2.HI/c1-16-8-11-21-18(14-16)9-10-19(24(21)3)15-17-12-13-23(2)22-7-5-4-6-20(17)22;/h4-15H,1-3H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=CC2=C(C1)C(C=CN2C)=CC3=CC=C4C=C(C=CC4=[N+]3C)C"}, {"compound_id": 3255396, "pref_name": "2-(METHYLSULFONYL)-3-NITROPYRAZOLO[1,5-A]PYRIDINE", "inchikey": "GGABERHEGSJSIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O4S/c1-16(14,15)8-7(11(12)13)6-4-2-3-5-10(6)9-8/h2-5H,1H3", "smiles": "CS(=O)(=O)c1nn2ccccc2c1[N+]([O-])=O"}, {"compound_id": 3222835, "pref_name": "(1-METHOXYINDOL-3-YL)METHYL HYDROGEN SULFATE", "inchikey": "YSOOVZCCUFIEJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO5S/c1-15-11-6-8(7-16-17(12,13)14)9-4-2-3-5-10(9)11/h2-6H,7H2,1H3,(H,12,13,14)", "smiles": "COn1cc(COS(=O)(=O)O)c2ccccc12"}, {"compound_id": 3230111, "pref_name": "2-HYDROXY-3-NITROPYRIDINE", "inchikey": "BOAFCICMVMFLIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-3H,(H,6,8)", "smiles": "[O-][N+](=O)c1ccc[nH]c1=O"}, {"compound_id": 3217136, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 10 EO", "inchikey": "GCSOPKJJKJSOPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O12/c1-3-4-5-6-7-8-9-10-11-12-14-37-16-18-39-20-22-41-24-26-43-28-30-45-32-33-46-31-29-44-27-25-42-23-21-40-19-17-38-15-13-34(35)36-2/h3-33H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3438147, "pref_name": "3-(2-HYDROXYPHENYL)-5-PHENYL-12-(PYRROLIDIN-1-YL)-1,2, 5,6,8,9,10,11,12,12A-DECAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPINE-1,6-DIONE", "inchikey": "PSXIWOLZVVMAMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N5O3/c33-21-14-5-4-12-19(21)24-28-25-22(26(34)29-24)23-20(30-15-8-9-16-30)13-6-7-17-31(23)27(35)32(25)18-10-2-1-3-11-18/h1-5,10-12,14,20,23,33H,6-9,13,15-17H2,(H,28,29,34)", "smiles": "Oc1ccccc1C2=NC3=C(C4C(CCCCN4C(=O)N3c5ccccc5)N6CCCC6)C(=O)N2"}, {"compound_id": 3194639, "pref_name": "DIHEXYLAMINE", "inchikey": "PXSXRABJBXYMFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27N/c1-3-5-7-9-11-13-12-10-8-6-4-2/h13H,3-12H2,1-2H3", "smiles": "CCCCCCNCCCCCC"}, {"compound_id": 3449023, "pref_name": "1-BENZYL-3-((3,4-DIMETHOXYPHENYL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "NGHYVCYSFLWCEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO4/c1-25-18-11-10-16(13-19(18)26-2)20(23)17-9-6-12-22(21(17)24)14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17,20,23H,6,9,12,14H2,1-2H3", "smiles": "COc1ccc(cc1OC)C(O)C2CCCN(Cc3ccccc3)C2=O"}, {"compound_id": 3442206, "pref_name": "4-(6-CHLORO-PYRIDIN-3-YLMETHYL)-5-NITRO-7-PROPYL-1,2,3,3A,4,6,7,8,9,9ADECAHYDRO-4,7,8A-TRIAZA-CYCLOPENTA[B]NAPHTHALENE", "inchikey": "TVLPSSZZIGNLEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN5O2/c1-2-8-22-12-17(25(26)27)19-23(13-22)11-15-4-3-5-16(15)24(19)10-14-6-7-18(20)21-9-14/h6-7,9,15-16H,2-5,8,10-13H2,1H3", "smiles": "CCCN1CN2CC3CCCC3N(Cc4ccc(Cl)nc4)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3243309, "pref_name": "11-BROMOVINCAMINE", "inchikey": "WYIJGAVIVKPUGJ-GIVPXCGWSA-N", "inchi": "InChI=1S/C21H25BrN2O3/c1-3-20-8-4-9-23-10-7-15-14-6-5-13(22)11-16(14)24(17(15)18(20)23)21(26,12-20)19(25)27-2/h5-6,11,18,26H,3-4,7-10,12H2,1-2H3/t18-,20+,21+/m1/s1", "smiles": "CC[C@@]12CCCN3CCc4c([C@H]13)n(c5cc(Br)ccc45)[C@](O)(C2)C(=O)OC.OC(=O)C=CC(O)=O"}, {"compound_id": 3445410, "pref_name": "2-(2-(4-(3-(1-(4-ISOBUTYLPHENYL)ETHYL)-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YL)BENZOYL)HYDRAZINYL)-2-OXOETHYL NITRATE", "inchikey": "KBVFSTXGLIYLOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N6O5S/c1-14(2)12-16-4-6-17(7-5-16)15(3)21-25-27-23(35)28(21)19-10-8-18(9-11-19)22(31)26-24-20(30)13-34-29(32)33/h4-11,14-15H,12-13H2,1-3H3,(H,24,30)(H,26,31)(H,27,35)", "smiles": "CC(C)Cc1ccc(cc1)C(C)C2=NNC(=S)N2c3ccc(cc3)C(=O)NNC(=O)CO[N+](=O)[O-]"}, {"compound_id": 3223643, "pref_name": "4-(2-CHLOROETHYL)PHENYL METHYL ETHER", "inchikey": "PMIAMRAWHYEPNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3", "smiles": "COc1ccc(CCCl)cc1"}, {"compound_id": 3241254, "pref_name": "SODIUM [[(2-AMINO-2-OXOETHYL)THIO]THIOXOMETHOXY]ACETATE", "inchikey": "LMPPEGFHFNPIRK-UHFFFAOYSA-M", "inchi": "InChI=1/C5H7NO4S2.Na/c6-3(7)2-12-5(11)10-1-4(8)9;/h1-2H2,(H2,6,7)(H,8,9);/q;+1/p-1", "smiles": "[Na+].O=C([O-])COC(=S)SCC(=O)N"}, {"compound_id": 2321273, "pref_name": "TRANSTORINE", "inchikey": "HCZHHEIFKROPDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)", "smiles": "O=C(O)c1cc(=O)c2ccccc2[nH]1"}, {"compound_id": 3434117, "pref_name": "N-TERT-BUTYL-N'-(DIETHYLAMINOTHIO)-N'-(4-ETHYLBENZYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "UNZKYLSZOIVWDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H39N3OS/c1-9-22-12-14-23(15-13-22)19-28(31-27(10-2)11-3)29(26(6,7)8)25(30)24-17-20(4)16-21(5)18-24/h12-18H,9-11,19H2,1-8H3", "smiles": "CCN(CC)SN(Cc1ccc(CC)cc1)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C"}, {"compound_id": 3430300, "pref_name": "2,2-DIMETHYL-3-METHYLENEHEPTADECANE ", "inchikey": "NACMLRDTSWENRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H27F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-14(19)15(16,17)18/h2-13H2,1H3", "smiles": "CCCCCCCCCCCCSCC(=O)C(F)(F)F"}, {"compound_id": 3450907, "pref_name": "4-(4'-CHLOROPHENYL)-6-P-TOLYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "SDASZJRYSINWRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2S/c1-11-2-4-12(5-3-11)15-10-16(20-17(21)19-15)13-6-8-14(18)9-7-13/h2-10,16H,1H3,(H2,19,20,21)", "smiles": "Cc1ccc(cc1)C2=CC(NC(=S)N2)c3ccc(Cl)cc3"}, {"compound_id": 3234934, "pref_name": "SOLASONINE", "inchikey": "QCTMYNGDIBTNSK-XEAAVONHSA-N", "inchi": "InChI=1/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3", "smiles": "OCC1OC(OC2C(O)C(OC(OC3CC4=CCC5C(CCC6(C)C5CC7OC8(NCC(C)CC8)C(C)C76)C4(C)CC3)C2OC9OC(C)C(O)C(O)C9O)CO)C(O)C(O)C1O"}, {"compound_id": 3259277, "pref_name": "1-(4-CHLOROBENZENESULFONYL)UREA", "inchikey": "AZEPYUPSYWCRBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,(H3,9,10,11)", "smiles": "NC(=O)NS(=O)(=O)c1ccc(Cl)cc1"}, {"compound_id": 3257975, "pref_name": "N,N'-BIS(1-ISOPROPYL-2-METHYLPROPYLIDENE)ETHYLENEDIAMINE", "inchikey": "QHUQCCADYQJJGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32N2/c1-11(2)15(12(3)4)17-9-10-18-16(13(5)6)14(7)8/h11-14H,9-10H2,1-8H3", "smiles": "CC(C)C(=NCCN=C(C(C)C)C(C)C)C(C)C"}, {"compound_id": 2321154, "pref_name": "TMC-649128", "inchikey": "XJBILYMRFVHPJB-XJQUKVTJSA-N", "inchi": "InChI=1S/C18H26N6O6/c1-9(2)15(25)28-8-18(22-23-20)13(29-16(26)10(3)4)11(5)14(30-18)24-7-6-12(19)21-17(24)27/h6-7,9-11,13-14H,8H2,1-5H3,(H2,19,21,27)/t11-,13-,14+,18+/m0/s1", "smiles": "CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@@H](C)[C@@H]1OC(=O)C(C)C"}, {"compound_id": 2320450, "pref_name": "ZOTIRACICLIB", "inchikey": "VXBAJLGYBMTJCY-NSCUHMNNSA-N", "inchi": "InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+", "smiles": "CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1"}, {"compound_id": 3452763, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-ISOBUTYRAMIDOPROPANETHIOATE", "inchikey": "XOZNCLAMAQOEAU-DLBZAZTESA-N", "inchi": "InChI=1S/C22H27NO2S/c1-15(2)21(24)23-17(4)22(25)26-16(3)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,15-17H,14H2,1-4H3,(H,23,24)/t16-,17+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)C(C)C"}, {"compound_id": 3217767, "pref_name": "2,2,2-TRIFLUORO-1-(3-FLUOROPHENYL)ETHAN-1-ONE", "inchikey": "NQSPTMFCJGKOQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F4O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H", "smiles": "O=C(C=1C=CC=C(F)C1)C(F)(F)F"}, {"compound_id": 3436434, "pref_name": "1,4-BIS[5-(N,N-DIETHYLCARBAMOYL)-THIO-4-(P-ETHOXYPHENYL)-1,2,4-TRIAZOL-3-YL]-BUTANE", "inchikey": "TXNSUEGMZLYUCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H46N8O4S2/c1-7-39(8-2)33(43)47-31-37-35-29(41(31)25-17-21-27(22-18-25)45-11-5)15-13-14-16-30-36-38-32(48-34(44)40(9-3)10-4)42(30)26-19-23-28(24-20-26)46-12-6/h17-24H,7-16H2,1-6H3", "smiles": "CCOc1ccc(cc1)n2c(CCCCc3nnc(SC(=O)N(CC)CC)n3c4ccc(OCC)cc4)nnc2SC(=O)N(CC)CC"}, {"compound_id": 3219596, "pref_name": "8-BROMOOCTANOIC ACID", "inchikey": "BKJFDZSBZWHRNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)", "smiles": "[O-]C(=O)CCCCCCCBr"}, {"compound_id": 3259491, "pref_name": "1,1'-BIPHENYL, 2,4'-DINITRO- (9CI)", "inchikey": "IZNVUHOCXBQQHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O4/c15-13(16)10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(17)18/h1-8H", "smiles": "[O-][N+](=O)c1ccc(cc1)c1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3441633, "pref_name": "2-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-5-P-TOLYL-1,3,4-OXADIAZOLE", "inchikey": "ZWFIXZIUCLFROD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4OS/c1-7-3-5-9(6-4-7)11-14-15-12(17-11)10-8(2)13-16-18-10/h3-6H,1-2H3", "smiles": "Cc1ccc(cc1)c2oc(nn2)c3snnc3C"}, {"compound_id": 3436771, "pref_name": "6-(4-BROMOPHENYL)-4-(1-METHYL-1H-PYRROL-2-YL)-2-OXO-1-(PHENYLSULFONYL)-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "DTZPVJKLMYHJGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16BrN3O3S/c1-26-13-5-8-21(26)19-14-22(16-9-11-17(24)12-10-16)27(23(28)20(19)15-25)31(29,30)18-6-3-2-4-7-18/h2-14H,1H3", "smiles": "Cn1cccc1C2=C(C#N)C(=O)N(C(=C2)c3ccc(Br)cc3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3430480, "pref_name": "(+)-DELTA-CADINENE", "inchikey": "FUCYIEXQVQJBKY-ZFWWWQNUSA-N", "inchi": "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1", "smiles": "CC(C)[C@@H]1CCC(=C2CCC(=C[C@@H]12)C)C"}, {"compound_id": 3260567, "pref_name": "1-BENZYL-4-HYDRAZINOPIPERIDINE DIHYDROCHLORIDE", "inchikey": "ZZCHUBZBYAFNPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19N3.2ClH/c13-14-12-6-8-15(9-7-12)10-11-4-2-1-3-5-11;;/h1-5,12,14H,6-10,13H2;2*1H", "smiles": "Cl.Cl.NNC1CCN(CC=2C=CC=CC2)CC1"}, {"compound_id": 3237672, "pref_name": "MOPIDAMOL", "inchikey": "FOYWNSCCNCUEPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31N7O4/c27-10-6-25(7-11-28)18-20-14-15-16(22-18)17(24-4-2-1-3-5-24)23-19(21-15)26(8-12-29)9-13-30/h14,27-30H,1-13H2", "smiles": "OCCN(CCO)c1ncc2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO"}, {"compound_id": 3218915, "pref_name": "ISOBUTYL MYRISTATE", "inchikey": "SKVCWXRLKHBEKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(19)20-16-17(2)3/h17H,4-16H2,1-3H3", "smiles": "CCCCCCCCCCCCCC(=O)OCC(C)C"}, {"compound_id": 3198917, "pref_name": "2-BENZO[F]QUINOLIN-3-YL-1H-INDENE-1,3(2H)-DIONE, MONOSULPHO DERIVATIVE", "inchikey": "ZMPJWGHEMFSQBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13NO5S/c24-21-15-6-3-7-18(29(26,27)28)19(15)22(25)20(21)17-11-9-14-13-5-2-1-4-12(13)8-10-16(14)23-17/h1-11,20H,(H,26,27,28)", "smiles": "O[S](=O)(=O)c1cccc2C(=O)C(c3ccc4c(ccc5ccccc45)n3)C(=O)c12"}, {"compound_id": 2123696, "pref_name": "DIETHYLPROPION HYDROCHLORIDE", "inchikey": "ICFXZZFWRWNZMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO.ClH/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12;/h6-11H,4-5H2,1-3H3;1H", "smiles": "CCN(CC)C(C)C(=O)c1ccccc1.Cl"}, {"compound_id": 3205853, "pref_name": "3,5,5-TRIMETHYLHEXYL NITRITE", "inchikey": "NXTWZLMLGHRVHV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO2/c1-8(5-6-12-10-11)7-9(2,3)4/h8H,5-7H2,1-4H3", "smiles": "O=NOCCC(C)CC(C)(C)C"}, {"compound_id": 3193681, "pref_name": "3-(3-PHENYLPROPYL)PYRIDINE", "inchikey": "UFTHZMUVGHIONQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-2-6-13(7-3-1)8-4-9-14-10-5-11-15-12-14/h1-3,5-7,10-12H,4,8-9H2", "smiles": "C(Cc1ccccc1)Cc1cccnc1"}, {"compound_id": 3435504, "pref_name": "N'-TERT-BUTYL-N'-(2-CHLOROBENZOYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "RMJDJQHAARBABS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4O2S/c1-9-12(23-19-17-9)13(21)18-20(15(2,3)4)14(22)10-7-5-6-8-11(10)16/h5-8H,1-4H3,(H,18,21)", "smiles": "Cc1nnsc1C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C"}, {"compound_id": 3459666, "pref_name": "(E)-3-(5-(3-METHOXYBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "STGCSCOEPWKDIW-RGVLZGJSSA-N", "inchi": "InChI=1S/C19H13N3O4/c1-24-14-7-4-5-12(9-14)11-20-19-22-21-17(26-19)15-10-13-6-2-3-8-16(13)25-18(15)23/h2-11H,1H3/b20-11+", "smiles": "COc1cccc(\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O)c1"}, {"compound_id": 3207121, "pref_name": "METOFOLINE", "inchikey": "YBCPYHQFUMNOJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClNO2/c1-22-11-10-15-12-19(23-2)20(24-3)13-17(15)18(22)9-6-14-4-7-16(21)8-5-14/h4-5,7-8,12-13,18H,6,9-11H2,1-3H3", "smiles": "COc1cc2CCN(C)C(CCc3ccc(Cl)cc3)c2cc1OC"}, {"compound_id": 3210811, "pref_name": "4-CHLOROCATECHOL", "inchikey": "WWOBYPKUYODHDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H", "smiles": "Oc1ccc(Cl)cc1O"}, {"compound_id": 3443400, "pref_name": "4-(2,2'-BITHIOPHEN-5-YL)BENZONITRILE", "inchikey": "BJELKYGNAJIRAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9NS2/c16-10-11-3-5-12(6-4-11)13-7-8-15(18-13)14-2-1-9-17-14/h1-9H", "smiles": "N#Cc1ccc(cc1)c2ccc(s2)c3cccs3"}, {"compound_id": 3219229, "pref_name": "1-CHLORO-4-(TRIFLUOROMETHOXY)BENZENE", "inchikey": "SELFZOLQRDPBKC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4ClF3O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H", "smiles": "FC(F)(F)OC1=CC=C(Cl)C=C1"}, {"compound_id": 3248629, "pref_name": "3-(DIMETHYLAMINO)-2-(1H-1,2,3-TRIAZOL-1-YL)ACRYLIC ACID METHYL ESTER", "inchikey": "UVCNAVLTBHCWPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N4O2/c1-11(2)6-7(8(13)14-3)12-5-4-9-10-12/h4-6H,1-3H3", "smiles": "COC(=O)C(=CN(C)C)n1ccnn1"}, {"compound_id": 3210267, "pref_name": "ETHANOL, 2-(ETHYLTHIO)-", "inchikey": "LNRIEBFNWGMXKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3", "smiles": "CCSCCO"}, {"compound_id": 3197496, "pref_name": "INDIGO DYE", "inchikey": "COHYTHOBJLSHDF-YPKPFQOOSA-N", "inchi": "InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13-", "smiles": "O=C1C(Nc2ccccc12)=C1Nc2ccccc2C1=O"}, {"compound_id": 3193294, "pref_name": "2,6-DIMETHOXY-4-VINYLPHENOL", "inchikey": "QHJGZUSJKGVMTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h4-6,11H,1H2,2-3H3", "smiles": "COC1=CC(=CC(=C1O)OC)C=C;COc1cc(C=C)cc(OC)c1O"}, {"compound_id": 3261176, "pref_name": "SENECIONINE", "inchikey": "HKODIGSRFALUTA-JTLQZVBZSA-N", "inchi": "InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1", "smiles": "CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C"}, {"compound_id": 3231085, "pref_name": "METHYL DODECYLBENZENESULPHONATE", "inchikey": "AIXYHMWIAPSTQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32O3S/c1-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22-2/h13-14,16-17H,3-12,15H2,1-2H3", "smiles": "CCCCCCCCCCCCc1c(cccc1)S(=O)(=O)OC"}, {"compound_id": 3240397, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-DICHLORO-", "inchikey": "MQIUMARJCOGCIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6Cl2O2/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6H", "smiles": "Clc1cccc2c1C(=O)c1cccc(Cl)c1C2=O"}, {"compound_id": 3440818, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(4-ISOPROPYLPHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "TXYUCBUREHHYTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClFN3S/c1-13(2)15-8-10-16(11-9-15)19-12-14(3)21(29-19)23-26-22(27-28(23)4)20-17(24)6-5-7-18(20)25/h5-13H,1-4H3", "smiles": "CC(C)c1ccc(cc1)c2cc(C)c(s2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3215636, "pref_name": "(-)-XANTHATIN", "inchikey": "RBRPTFMVULVGIC-ZTIIIDENSA-N", "inchi": "InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2"}, {"compound_id": 3440470, "pref_name": "1-NAPHTHALENYLISOTHIAZOLE", "inchikey": "XAPPSWNHCRNRCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NS/c1-2-6-12-10(4-1)5-3-7-13(12)11-8-14-15-9-11/h1-9H", "smiles": "c1ccc2c(cccc2c1)c3cnsc3"}, {"compound_id": 3217864, "pref_name": "[(1S)-ENDO]-(-)-BORNEOL", "inchikey": "DTGKSKDOIYIVQL-QXFUBDJGSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1", "smiles": "CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2"}, {"compound_id": 3455567, "pref_name": "ETHYL 2-(2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDO)PROPANOATE", "inchikey": "UDCVNNSHYJLSRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClNO3/c1-5-22-17(21)13(4)19(15(20)11-18)16(12(2)3)14-9-7-6-8-10-14/h6-10,13H,5,11H2,1-4H3", "smiles": "CCOC(=O)C(C)N(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3429149, "pref_name": "3-(3-CHLOROPHENYLAMINO)-4-(1-(3-(DIMETHYLAMINO)PROPYL)-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE ", "inchikey": "DPTJTWOSTGZPKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23ClN4O2/c1-27(2)11-6-12-28-14-18(17-9-3-4-10-19(17)28)20-21(23(30)26-22(20)29)25-16-8-5-7-15(24)13-16/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H2,25,26,29,30)", "smiles": "CN(C)CCCn1cc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)c4ccccc14"}, {"compound_id": 3433846, "pref_name": "1-ISONICOTINOYL-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "HETZHCJUDQEVAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O2/c1-11(2)18-13-5-3-4-6-14(13)19(16(18)21)15(20)12-7-9-17-10-8-12/h3-10H,1H2,2H3", "smiles": "CC(=C)N1C(=O)N(C(=O)c2ccncc2)c3ccccc13"}, {"compound_id": 3254774, "pref_name": "BENZENEDIAZONIUM, 4-(BENZOYLAMINO)-2,5-DIMETHOXY-", "inchikey": "KBYWCGCRACQITA-UHFFFAOYSA-O", "inchi": "InChI=1S/C15H13N3O3/c1-20-13-9-12(18-16)14(21-2)8-11(13)17-15(19)10-6-4-3-5-7-10/h3-9H,1-2H3/p+1", "smiles": "COc1cc([N+]#N)c(OC)cc1NC(=O)c1ccccc1"}, {"compound_id": 3251338, "pref_name": "1-[3-(CYCLOPENTYL-OXY)-4-METHOXY-PHENYL]-4-OXOCYCLOHEXANE CARBONITRILE", "inchikey": "URXUAYQZIDJXGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-22-17-7-6-14(12-18(17)23-16-4-2-3-5-16)19(13-20)10-8-15(21)9-11-19/h6-7,12,16H,2-5,8-11H2,1H3", "smiles": "COc1ccc(cc1OC1CCCC1)C1(CCC(=O)CC1)C#N"}, {"compound_id": 3242993, "pref_name": "(Z)-3-METHYLPENT-2-ENE", "inchikey": "BEQGRRJLJLVQAQ-XQRVVYSFSA-N", "inchi": "InChI=1/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3", "smiles": "CCC(=C/C)C"}, {"compound_id": 3204235, "pref_name": "1-NAPHTHALENEMETHANAMINE, .ALPHA.-METHYL-", "inchikey": "RTCUCQWIICFPOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-9H,13H2,1H3", "smiles": "CC(N)c1cccc2ccccc12"}, {"compound_id": 3200447, "pref_name": "FOSTHIAZATE", "inchikey": "DUFVKSUJRWYZQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3", "smiles": "O=P(SC(CC)C)(OCC)N1C(=O)SCC1"}, {"compound_id": 3452150, "pref_name": "(R)-2-(4-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-2H-PYRAN-2-CARBOXYLIC ACID", "inchikey": "CBAPCEBKWQCANY-VWLOTQADSA-N", "inchi": "InChI=1S/C25H23NO5/c1-18-22(26-23(31-18)20-7-3-2-4-8-20)13-16-29-21-11-9-19(10-12-21)17-25(24(27)28)14-5-6-15-30-25/h2-12,14-15H,13,16-17H2,1H3,(H,27,28)/t25-/m0/s1", "smiles": "Cc1oc(nc1CCOc2ccc(C[C@]3(OC=CC=C3)C(=O)O)cc2)c4ccccc4"}, {"compound_id": 3428276, "pref_name": "5-(1-HYDROXY-NAPHTHALEN-2-YL)-PENTANOIC ACID ", "inchikey": "RWFZKVHMFCNDEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O3/c16-14(17)8-4-2-6-12-10-9-11-5-1-3-7-13(11)15(12)18/h1,3,5,7,9-10,18H,2,4,6,8H2,(H,16,17)", "smiles": "OC(=O)CCCCc1ccc2ccccc2c1O"}, {"compound_id": 3256757, "pref_name": "2-METHYLBENZENESULFONAMIDE FORMALDEHYDE", "inchikey": "MLPPCNAMIJBJPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2S.CH2O/c1-6-4-2-3-5-7(6)11(8,9)10;1-2/h2-5H,1H3,(H2,8,9,10);1H2", "smiles": "C=O.CC1=CC=CC=C1S(N)(=O)=O"}, {"compound_id": 3251379, "pref_name": "BETA-ESTRADIOL 17-PROPIONATE", "inchikey": "PQCRZWCSVWBYSC-AGRFSFNASA-N", "inchi": "InChI=1S/C21H28O3/c1-3-20(23)24-19-9-8-18-17-6-4-13-12-14(22)5-7-15(13)16(17)10-11-21(18,19)2/h5,7,12,16-19,22H,3-4,6,8-11H2,1-2H3/t16-,17-,18+,19+,21+/m1/s1", "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@]12C"}, {"compound_id": 3235912, "pref_name": "O-CHLOROTHIOPHENOL", "inchikey": "PWOBDMNCYMQTCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-4,8H", "smiles": "Sc1c(Cl)cccc1"}, {"compound_id": 3249217, "pref_name": "GES14", "inchikey": "RCQBUGKOJQEZDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O19S/c31-1-2-35-3-4-36-5-6-37-7-8-38-9-10-39-11-12-40-13-14-41-15-16-42-17-18-43-19-20-44-21-22-45-23-24-46-25-26-47-27-28-48-29-30-49-50(32,33)34/h31H,1-30H2,(H,32,33,34)", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O"}, {"compound_id": 3228671, "pref_name": "4-ISOPROPOXYBENZOYL CHLORIDE", "inchikey": "USRKDQLKRQMYKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO2/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3", "smiles": "CC(C)Oc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3227398, "pref_name": "1-ETHYL-1,4-DIHYDRO-4-OXO(1,3)DIOXOLO(4,5-G)CINNOLINE-3-CARBONITRILE", "inchikey": "ZJNYDFMLLCPHFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O3/c1-2-15-9-4-11-10(17-6-18-11)3-7(9)12(16)8(5-13)14-15/h3-4H,2,6H2,1H3", "smiles": "CCn1nc(C#N)c(=O)c2cc3c(OCO3)cc12"}, {"compound_id": 3224546, "pref_name": "BENZAMIDE, N,N'-[(7,14-DIHYDRO-7,14-DIOXODIBENZO[B,DEF]CHRYSENE-2,9-DIYL)BIS[IMINO(9,10-DIHYDRO-9,10-DIOXO-4,1-ANTHRACENEDIYL)]]BIS-", "inchikey": "FPYVZVAVJMWSOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C66H36N4O8/c71-59-45-25-24-40-38-22-20-36(68-50-28-30-52(70-66(78)34-13-5-2-6-14-34)58-56(50)62(74)42-16-8-10-18-44(42)64(58)76)32-48(38)60(72)46-26-23-39(53(45)54(40)46)37-21-19-35(31-47(37)59)67-49-27-29-51(69-65(77)33-11-3-1-4-12-33)57-55(49)61(73)41-15-7-9-17-43(41)63(57)75/h1-32,67-68H,(H,69,77)(H,70,78)", "smiles": "O=C(Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2cc3c(cc2)c2c4c(ccc5c6ccc(Nc7c8C(=O)c9c(cccc9)C(=O)c8c(NC(=O)c8ccccc8)cc7)cc6C(=O)c(cc2)c45)C3=O)cc1)c1ccccc1"}, {"compound_id": 3243615, "pref_name": "SULFAGUANOLE", "inchikey": "IJZUQDQOAFUFJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N5O3S/c1-7-8(2)20-12(15-7)16-11(14)17-21(18,19)10-5-3-9(13)4-6-10/h3-6H,13H2,1-2H3,(H3,14,15,16,17)", "smiles": "Cc1nc(NC(N)=NS(=O)(=O)c2ccc(N)cc2)oc1C"}, {"compound_id": 3194055, "pref_name": "4,7-DIMETHYL-1H-INDENE", "inchikey": "DKLQZDIAQKGVTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12/c1-8-6-7-9(2)11-5-3-4-10(8)11/h3-4,6-7H,5H2,1-2H3", "smiles": "Cc1ccc(C)c2c1CC=C2"}, {"compound_id": 3432391, "pref_name": "SID56322647 ", "inchikey": "XTENHFBNFLYQFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O6S/c1-30-13-12-23-21(26)19-18(15-32(28,29)17-10-6-3-7-11-17)25-31-20(19)22(27)24-14-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3,(H,23,26)(H,24,27)", "smiles": "COCCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3253715, "pref_name": "1,8-DICHLORONAPHTHALENE", "inchikey": "ADRYPAGQXFMVFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H", "smiles": "Clc1cccc2cccc(Cl)c12"}, {"compound_id": 3194223, "pref_name": "BENZENEACETAMIDE, 4-HYDROXY-", "inchikey": "YBPAYPRLUDCSEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11)", "smiles": "NC(=O)Cc1ccc(O)cc1"}, {"compound_id": 3233422, "pref_name": "GLYCERYL DIMYRISTATE", "inchikey": "JFBCSFJKETUREV-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC"}, {"compound_id": 3248487, "pref_name": "N-[2-[(2-HYDROXYETHYL)AMINO]ETHYL]DIMETHYLOCTANAMIDE", "inchikey": "JCGDBXIOQPBKGH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30N2O2/c1-4-5-6-7-8-14(2,3)13(18)16-10-9-15-11-12-17/h15,17H,4-12H2,1-3H3,(H,16,18)", "smiles": "O=C(NCCNCCO)C(C)(C)CCCCCC"}, {"compound_id": 3445443, "pref_name": "4-(1-ETHYL-1H-INDOL-2-YL)-2-HYDROXY-4-OXOBUT-2-ENOIC ACID", "inchikey": "BINGFWJAHYVWPK-JYRVWZFOSA-N", "inchi": "InChI=1S/C14H13NO4/c1-2-15-10-6-4-3-5-9(10)7-11(15)12(16)8-13(17)14(18)19/h3-8,17H,2H2,1H3,(H,18,19)/b13-8-", "smiles": "CCn1c(cc2ccccc12)C(=O)\\C=C(/O)\\C(=O)O"}, {"compound_id": 3210360, "pref_name": "EPIROPRIM", "inchikey": "NMARPFMJVCXSAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)", "smiles": "CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1n3cccc3"}, {"compound_id": 3202679, "pref_name": "PROMETRYN/TERBUTRYN", "inchikey": "QOONRSLNDMBWNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)", "smiles": "CSc1nc(NC(C)C)nc(NC(C)C)n1/CCNc1nc(NC(C)(C)C)nc(SC)n1"}, {"compound_id": 3430025, "pref_name": "1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(2,4-DICHLORO-3-ETHOXY-6-FLUORO-PHENYL)-ETHYL]-THIOUREA ", "inchikey": "WFGBGZAXGDXPNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15BrCl2FN3OS/c1-2-24-15-11(18)7-12(20)10(14(15)19)5-6-21-16(25)23-13-4-3-9(17)8-22-13/h3-4,7-8H,2,5-6H2,1H3,(H2,21,22,23,25)", "smiles": "CCOc1c(Cl)cc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl"}, {"compound_id": 3231203, "pref_name": "DISODIUM 4-AMINO-5-HYDROXY-3-[[4-[(4-HYDROXYPHENYL)AZO]PHENYL]AZO]-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "LALCHVOKTXJVFD-UHFFFAOYSA-L", "inchi": "InChI=1/C28H21N7O8S2.2Na/c29-25-24-16(15-23(45(41,42)43)27(28(24)37)35-32-17-4-2-1-3-5-17)14-22(44(38,39)40)26(25)34-33-19-8-6-18(7-9-19)30-31-20-10-12-21(36)13-11-20;;/h1-15,36-37H,29H2,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(N=NC4=CC=C(O)C=C4)C=C3)C(N)=C2C(O)=C1N=NC=5C=CC=CC5)S(=O)(=O)[O-]"}, {"compound_id": 3456785, "pref_name": "5-(3,4-DICHLORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "PCVHGDFQKXHBCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2NO2PS/c1-13-15(16)12-5-9(14-15)6-2-3-7(10)8(11)4-6/h2-4,9H,5H2,1H3,(H,12,16)", "smiles": "COP1(=S)NCC(O1)c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3229857, "pref_name": "3-HEXADECANONE", "inchikey": "LTMXHUUHBSCKEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)CC"}, {"compound_id": 3218426, "pref_name": "DINONYL PHTHALATE", "inchikey": "DROMNWUQASBTFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCCCCCCC"}, {"compound_id": 3233778, "pref_name": "N-HYDROXY-4-NITROSO-N-PHENYLANILINE", "inchikey": "VWLFQZQXGSXBKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O2/c15-13-10-6-8-12(9-7-10)14(16)11-4-2-1-3-5-11/h1-9,16H", "smiles": "ON(c1ccccc1)c1ccc(cc1)N=O"}, {"compound_id": 3451259, "pref_name": "2-(4-HYDROXY-3-ETHOXYPHENYL)ETHYL BETA-D-GLUCOPYRANOSIDE", "inchikey": "UNGXORAREYCPEW-IBEHDNSVSA-N", "inchi": "InChI=1S/C16H24O8/c1-2-22-11-7-9(3-4-10(11)18)5-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h3-4,7,12-21H,2,5-6,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1", "smiles": "CCOc1cc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O"}, {"compound_id": 3240016, "pref_name": "RITIPENEM", "inchikey": "IKQNRQOUOZJHTR-UWBRJAPDSA-N", "inchi": "InChI=1S/C10H12N2O6S/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16)/t3-,5+,8-/m1/s1", "smiles": "C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)COC(=O)N)C(=O)O)O"}, {"compound_id": 3201495, "pref_name": "2-BUTYL-2-ETHYL-1,3-PROPANEDIOL", "inchikey": "DSKYSDCYIODJPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3", "smiles": "CCCCC(CC)(CO)CO"}, {"compound_id": 3441700, "pref_name": "(6,7-DIMETHOXY-2,2-DIMETHYL-2H-CHROMEN-3-YL)ACETIC ACID", "inchikey": "MYUSVACFTIOJJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O5/c1-15(2)10(7-14(16)17)5-9-6-12(18-3)13(19-4)8-11(9)20-15/h5-6,8H,7H2,1-4H3,(H,16,17)", "smiles": "COc1cc2OC(C)(C)C(=Cc2cc1OC)CC(=O)O"}, {"compound_id": 3453479, "pref_name": "(E)-METHYL 2-(2-((3-(4-CHLOROPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "URXNNPCNKVAQRA-XMHGGMMESA-N", "inchi": "InChI=1S/C22H21ClN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b19-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(Cl)cc3"}, {"compound_id": 2123164, "pref_name": "BENZONATATE", "inchikey": "MAFMQEKGGFWBAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3", "smiles": "CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1"}, {"compound_id": 3198354, "pref_name": "SODIUM 2,5-DICHLORO-4-[[5-CYANO-2,6-BIS[(2-HYDROXYETHYL)AMINO]-4-METHYL-3-PYRIDYL]AZO]BENZENESULPHONATE", "inchikey": "MGTRKZUVMFKZRD-UHFFFAOYSA-M", "inchi": "InChI=1/C17H18Cl2N6O5S.Na/c1-9-10(8-20)16(21-2-4-26)23-17(22-3-5-27)15(9)25-24-13-6-12(19)14(7-11(13)18)31(28,29)30;/h6-7,26-27H,2-5H2,1H3,(H2,21,22,23)(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].N#CC1=C(N=C(NCCO)C(N=NC2=CC(Cl)=C(C=C2Cl)S(=O)(=O)[O-])=C1C)NCCO"}, {"compound_id": 2324118, "pref_name": "MINODRONIC ACID", "inchikey": "VMMKGHQPQIEGSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)", "smiles": "O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O"}, {"compound_id": 3428110, "pref_name": "5-((S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)-2-(1-CARBOXYETHOXY)BENZOIC ACID ", "inchikey": "MSBXLJNHWCDEEW-OZBJMMHXSA-N", "inchi": "InChI=1S/C30H38N2O12/c1-17(26(35)36)43-22-12-11-18(15-19(22)27(37)38)16-20(32-29(40)44-30(2,3)4)25(34)31-13-6-7-14-42-23-10-8-9-21(33)24(23)28(39)41-5/h8-12,15,17,20,33H,6-7,13-14,16H2,1-5H3,(H,31,34)(H,32,40)(H,35,36)(H,37,38)/t17?,20-/m0/s1", "smiles": "COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C)C(=O)O)c(c2)C(=O)O)NC(=O)OC(C)(C)C"}, {"compound_id": 3247030, "pref_name": "GENTISURIC ACID", "inchikey": "FBFATOOJCPDQOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO5/c11-5-1-2-7(12)6(3-5)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)", "smiles": "OC(=O)CNC(=O)c1cc(O)ccc1O"}, {"compound_id": 3254866, "pref_name": "[1,1'-BIPHENYL]-4,4'-DISULFONAMIDE, N,N'-BIS(PHENYLSULFONYL)-", "inchikey": "IISDMBNJXWPOIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2O8S4/c27-35(28,21-7-3-1-4-8-21)25-37(31,32)23-15-11-19(12-16-23)20-13-17-24(18-14-20)38(33,34)26-36(29,30)22-9-5-2-6-10-22/h1-18,25-26H", "smiles": "O=S(=O)(NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3229605, "pref_name": "(8R,9S,13S,14S)-2-METHOXY-13-METHYL-3-[(2R,3R,4S,5S,6S)-3,4,5,6-TETRAHYDROXYOXAN-2-YL]OXY-7,8,9,11,12,14,15,16-OCTAHYDRO-6H-CYCLOPENTA[A]PHENANTHREN-17-ONE", "inchikey": "CLTGLDLWQUZPJU-OOJOVCNMSA-N", "inchi": "InChI=1S/C24H32O8/c1-24-8-7-12-13(15(24)5-6-18(24)25)4-3-11-9-17(16(30-2)10-14(11)12)31-23-21(28)19(26)20(27)22(29)32-23/h9-10,12-13,15,19-23,26-29H,3-8H2,1-2H3/t12-,13+,15-,19-,20-,21+,22-,23+,24-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O)O3)O)O)O)[C@@H]1CCC2=O"}, {"compound_id": 3220342, "pref_name": "POTASSIUM 1-(4-NONYLPHENOXY)-3,6,9,12,15,18-HEXAOXAHENICOSANE-21-SULFONATE", "inchikey": "ZTILELGEWJSFJK-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H34O5S/c1-2-3-4-5-6-7-8-10-19-11-13-20(14-12-19)25-17-16-24-15-9-18-26(21,22)23/h11-14H,2-10,15-18H2,1H3,(H,21,22,23)/p-1", "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCOCCCS(=O)(=O)[O-]"}, {"compound_id": 3207679, "pref_name": "N'-[3-(CYCLOPENTYLOXY)-4-METHOXYBENZOYL]-1-METHYL-1H-IMIDAZOLE-4-SULFONOHYDRAZIDE", "inchikey": "ZSLBXSSHTODHDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O5S/c1-21-10-16(18-11-21)27(23,24)20-19-17(22)12-7-8-14(25-2)15(9-12)26-13-5-3-4-6-13/h7-11,13,20H,3-6H2,1-2H3,(H,19,22)", "smiles": "CN1C=C(N=C1)S(=O)(=O)NNC(=O)C2=CC(=C(C=C2)OC)OC3CCCC3"}, {"compound_id": 3444093, "pref_name": "N-(3-CHLORO-4-FLUOROPHENYL)-4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "SSOQEYIEPQVERL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClFN3O2S/c1-9-15(17(25)22-11-5-6-14(20)13(19)8-11)16(23-18(26)21-9)10-3-2-4-12(24)7-10/h2-8,16,24H,1H3,(H,22,25)(H2,21,23,26)", "smiles": "CC1=C(C(NC(=S)N1)c2cccc(O)c2)C(=O)Nc3ccc(F)c(Cl)c3"}, {"compound_id": 3457132, "pref_name": "4-CHLORO-3-ETHYL-N-(4-(4-METHOXYPHENOXY)BENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "JLFVDQWAPQCZRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O3/c1-4-18-19(22)20(25(2)24-18)21(26)23-13-14-5-7-16(8-6-14)28-17-11-9-15(27-3)10-12-17/h5-12H,4,13H2,1-3H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(OC)cc3)cc2)c1Cl"}, {"compound_id": 3237912, "pref_name": "11\u00df,18,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE", "inchikey": "HFSXHZZDNDGLQN-ZVIOFETBSA-N", "inchi": "InChI=1/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3", "smiles": "O=C1C=C2CCC3C4CCC(C(=O)CO)C4(CO)CC(O)C3C2(C)CC1"}, {"compound_id": 3247424, "pref_name": "6-ETHYLIDENEOCTAHYDRO-5,8-METHANO-2H-BENZO-1-PYRAN", "inchikey": "UBALJTRHSDXCPY-WAPJZHGLSA-N", "inchi": "InChI=1S/C12H18O/c1-2-8-6-9-7-11(8)10-4-3-5-13-12(9)10/h2,9-12H,3-7H2,1H3/b8-2-", "smiles": "C/C=C1/CC2CC1C3CCCOC23"}, {"compound_id": 3440217, "pref_name": "5-(4-METHOXYPHENOXY)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE O-(2-CHLOROTHIAZOL-5-YL)METHYL OXIME", "inchikey": "UCGNGTYEADAFMI-LIMNOBDPSA-N", "inchi": "InChI=1S/C17H14ClF3N4O3S/c1-25-15(28-11-5-3-10(26-2)4-6-11)13(14(24-25)17(19,20)21)8-23-27-9-12-7-22-16(18)29-12/h3-8H,9H2,1-2H3/b23-8+", "smiles": "COc1ccc(Oc2c(\\C=N\\OCc3cnc(Cl)s3)c(nn2C)C(F)(F)F)cc1"}, {"compound_id": 3219830, "pref_name": "ETHYL 5-METHYL-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "BOTXQJAHRCGJEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-5(2)8-9-6/h4H,3H2,1-2H3,(H,8,9)", "smiles": "CCOC(=O)c1n[nH]c(C)c1"}, {"compound_id": 3248963, "pref_name": "NEODECANOYL CHLORIDE", "inchikey": "WOFMVUZGDHWHLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19ClO/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3", "smiles": "CC(C)(C)CCCCCC(Cl)=O"}, {"compound_id": 3431793, "pref_name": "(1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)(4'-METHOXY-2-METHYL-6-(METHYLSULFONYL)BIPHENYL-3-YL)METHANONE", "inchikey": "AVFXBZIGDFPGBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3", "smiles": "COc1ccc(cc1)c2c(C)c(ccc2S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C"}, {"compound_id": 3441902, "pref_name": "COPRININ", "inchikey": "VJVOAGLABGZRSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-5-3-7(10)8(11-2)4-6(5)9/h3-4H,1-2H3", "smiles": "COC1=CC(=O)C(=CC1=O)C"}, {"compound_id": 3249391, "pref_name": "PELRINONE", "inchikey": "WZSHHWBABWYREQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5O/c1-8-16-11(10(5-13)12(18)17-8)15-7-9-3-2-4-14-6-9/h2-4,6,10H,7H2,1H3,(H,15,16,17,18)", "smiles": "CC1=NC(=O)C(=C(NCc2cccnc2)N1)C#N"}, {"compound_id": 3429092, "pref_name": "5,6-DIMETHOXY-2-[3-(1-PIPERIDIN-1-YL-ETHYL)-PHENOXY]-INDAN-1-ONE ", "inchikey": "ZEOPUBHBRCLSHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO4/c1-16(25-10-5-4-6-11-25)17-8-7-9-19(12-17)29-23-14-18-13-21(27-2)22(28-3)15-20(18)24(23)26/h7-9,12-13,15-16,23H,4-6,10-11,14H2,1-3H3", "smiles": "COc1cc2CC(Oc3cccc(c3)C(C)N4CCCCC4)C(=O)c2cc1OC"}, {"compound_id": 3258075, "pref_name": "CYCLOPENTANE CARBOXYLIC ACID", "inchikey": "JBDSSBMEKXHSJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H,7,8)", "smiles": "OC(=O)C1CCCC1"}, {"compound_id": 3438757, "pref_name": "ETHYL METHYL 2,6-DIMETHYL-4-[3-(2-MORPHOLIN-4-YL-2-OXOETHOXY)-PHENYL]-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "BRIOUHHWVQRYRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O7/c1-5-32-24(29)21-16(3)25-15(2)20(23(28)30-4)22(21)17-7-6-8-18(13-17)33-14-19(27)26-9-11-31-12-10-26/h6-8,13,22,25H,5,9-12,14H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2cccc(OCC(=O)N3CCOCC3)c2)C(=O)OC)C"}, {"compound_id": 3212972, "pref_name": "1,2-DIPHENYLETHYL ACETATE", "inchikey": "CYCSDIVVYJWIKD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16O2/c1-13(17)18-16(15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11,16H,12H2,1H3", "smiles": "O=C(OC(C=1C=CC=CC1)CC=2C=CC=CC2)C"}, {"compound_id": 2320230, "pref_name": "FELBINAC", "inchikey": "QRZAKQDHEVVFRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)", "smiles": "O=C(O)Cc1ccc(-c2ccccc2)cc1"}, {"compound_id": 3241418, "pref_name": "2-ETHYLHEXYL (Z)-DOCOS-13-ENOATE", "inchikey": "PECIZVZMWBESKB-PFONDFGASA-N", "inchi": "InChI=1/C30H58O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(31)32-28-29(6-3)26-8-5-2/h14-15,29H,4-13,16-28H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3452968, "pref_name": "2-((2-(4-NITROPHENYLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-1-YL)(PHENYL)METHYLENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "KUIDSCQKVAIKMA-NJNXFGOHSA-N", "inchi": "InChI=1S/C23H21N5O4S2/c24-23(33)26-25-21(17-7-2-1-3-8-17)22-20-9-5-4-6-16(20)14-15-27(22)34(31,32)19-12-10-18(11-13-19)28(29)30/h1-13,22H,14-15H2,(H3,24,26,33)/b25-21+", "smiles": "NC(=S)N\\N=C(\\C1N(CCc2ccccc12)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-])/c4ccccc4"}, {"compound_id": 3230975, "pref_name": "METHYLACENAPHTHYLENE", "inchikey": "QALUZRZBRMSBPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10/c1-9-8-11-6-2-4-10-5-3-7-12(9)13(10)11/h2-8H,1H3", "smiles": "CC1=Cc2cccc3c2c1ccc3"}, {"compound_id": 3205349, "pref_name": "TP_3140", "inchikey": "WSLAYIYHAUWLGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39O2P/c1-3-5-7-12-16-21(20,17-13-8-6-4-2)18-14-10-9-11-15-19/h19H,3-18H2,1-2H3", "smiles": "CCCCCCP(=O)(CCCCCC)CCCCCCO"}, {"compound_id": 3199328, "pref_name": "SULFUR DIOXIDE", "inchikey": "RAHZWNYVWXNFOC-UHFFFAOYSA-N", "inchi": "InChI=1S/O2S/c1-3-2", "smiles": "O=S=O"}, {"compound_id": 3193246, "pref_name": "COPPER OXIDE (CUO)", "inchikey": "QPLDLSVMHZLSFG-UHFFFAOYSA-N", "inchi": "InChI=1S/Cu.O", "smiles": "O=[Cu]"}, {"compound_id": 3222872, "pref_name": "HYOCHOLIC ACID 6-O-GLUCURONIDE", "inchikey": "XVNRNIWARCALGY-AWCVKPOVSA-N", "inchi": "InChI=1S/C30H48O11/c1-13(4-7-19(32)33)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)25(21(20)34)40-28-24(37)22(35)23(36)26(41-28)27(38)39/h13-18,20-26,28,31,34-37H,4-12H2,1-3H3,(H,32,33)(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23+,24-,25-,26+,28?,29-,30-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1[C@H]([C@H]3O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3202938, "pref_name": "ETHYL 3-(1H-IMIDAZOL-4-YL)ACRYLATE", "inchikey": "HPMLGOFBKNGJAM-ONEGZZNKSA-N", "inchi": "InChI=1/C8H10N2O2/c1-2-12-8(11)4-3-7-5-9-6-10-7/h3-6H,2H2,1H3,(H,9,10)", "smiles": "O=C(OCC)C=CC=1N=CNC1"}, {"compound_id": 3428679, "pref_name": "1-PHENETHYL-3-[1,3,4]THIADIAZOL-2-YL-THIOUREA ", "inchikey": "CKSSUWZTRWMHOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4S2/c16-10(14-11-15-13-8-17-11)12-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,12,14,15,16)", "smiles": "S=C(NCCc1ccccc1)Nc2nncs2"}, {"compound_id": 3204812, "pref_name": "BROMODICHLOROPHENOL", "inchikey": "GNWKBOXWJIRYCL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3BrCl2O/c7-5-4(10)2-1-3(8)6(5)9/h1-2,10H", "smiles": "ClC1=CC=C(O)C(Br)=C1Cl"}, {"compound_id": 3223874, "pref_name": "IMAZAMOX", "inchikey": "NUPJIGQFXCQJBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)", "smiles": "O=C(O)c1c(ncc(c1)COC)/C2=N/C(C(=O)N2)(C(C)C)C"}, {"compound_id": 3214732, "pref_name": "1,3,5-TRIS(3,5-DICYCLOHEXYL-4-HYDROXYBENZYL)PERHYDRO-1,3,5-TRIAZINE-2,4,6-TRIONE", "inchikey": "PKYNGKRCTDKWSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C60H81N3O6/c64-55-49(43-19-7-1-8-20-43)31-40(32-50(55)44-21-9-2-10-22-44)37-61-58(67)62(38-41-33-51(45-23-11-3-12-24-45)56(65)52(34-41)46-25-13-4-14-26-46)60(69)63(59(61)68)39-42-35-53(47-27-15-5-16-28-47)57(66)54(36-42)48-29-17-6-18-30-48/h31-36,43-48,64-66H,1-30,37-39H2", "smiles": "Oc1c(cc(Cn2c(=O)n(Cc3cc(C4CCCCC4)c(O)c(c3)C3CCCCC3)c(=O)n(Cc3cc(C4CCCCC4)c(O)c(c3)C3CCCCC3)c2=O)cc1C1CCCCC1)C1CCCCC1"}, {"compound_id": 3239386, "pref_name": "ALPHA-PELTATIN", "inchikey": "JGGWNGRBXJWAOC-HKJPBSJPSA-N", "inchi": "InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1", "smiles": "COC1=CC(=CC(OC)=C1O)[C@H]1[C@@H]2[C@H](COC2=O)CC2=C(O)C3=C(OCO3)C=C12"}, {"compound_id": 3218652, "pref_name": "LEAD ARSENATE", "inchikey": "GDGMAFUMUYGVFK-UHFFFAOYSA-L", "inchi": "InChI=1S/AsH3O4.Pb.2H/c2-1(3,4)5;;;/h(H3,2,3,4,5);;;/q;+2;;/p-2", "smiles": "[PbH2++].O[As]([O-])([O-])=O"}, {"compound_id": 3255522, "pref_name": "5,6,7-TRICHLOROBENZO(B)THIOPHENE-3-OL", "inchikey": "RNKRITYZKXPFGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3Cl3OS/c9-4-1-3-5(12)2-13-8(3)7(11)6(4)10/h1-2,12H", "smiles": "Oc1csc2c(Cl)c(Cl)c(Cl)cc12"}, {"compound_id": 3458468, "pref_name": "(2S)-2-{2-[11-({[(1S)-1-CARBOXY-2-(1H-INDOL-3-YL)ETHYL]CARBAMOYL}METHYL)-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL]ACETAMIDO}-3-(1H-INDOL-3-YL)PROPANOIC ACID", "inchikey": "RJUKAXVOPSXCMP-MSJTWBLVSA-N", "inchi": "InChI=1S/C37H38N4O8/c42-26(40-24(34(44)45)9-16-14-38-22-7-3-1-5-18(16)22)12-36(48)30-20-11-21-29-28(20)32(36)33(29)37(49,31(21)30)13-27(43)41-25(35(46)47)10-17-15-39-23-8-4-2-6-19(17)23/h1-8,14-15,20-21,24-25,28-33,38-39,48-49H,9-13H2,(H,40,42)(H,41,43)(H,44,45)(H,46,47)/t20?,21?,24-,25-,28?,29?,30?,31?,32?,33?,36?,37?/m0/s1", "smiles": "OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC3(O)C4C5CC6C7C5C3C7C(O)(CC(=O)N[C@@H](Cc8c[nH]c9ccccc89)C(=O)O)C46"}, {"compound_id": 3454820, "pref_name": "(5,5-DIMETHYL-1,3-DINITRO-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)(ETHYL)SULFANE", "inchikey": "NEYNERMEUSYTNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O4S/c1-4-21-13-11(15(17)18)8-10-9(12(13)16(19)20)6-5-7-14(10,2)3/h8H,4-7H2,1-3H3", "smiles": 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"InChI=1S/C19H12ClN3O2/c20-14-7-3-2-6-12(14)15-10-16(23-19(21)22-15)13-9-11-5-1-4-8-17(11)25-18(13)24/h1-10H,(H2,21,22,23)", "smiles": "Nc1nc(cc(n1)c2ccccc2Cl)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3221477, "pref_name": "12-METHYLTRIDECANAL", "inchikey": "OQWNKUAZQSLNSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h13-14H,3-12H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCC=O"}, {"compound_id": 3255906, "pref_name": "N-ETHYL-N-METHYLFORMAMIDE", "inchikey": "FJLHLDBEZKTSOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO/c1-3-5(2)4-6/h4H,3H2,1-2H3", "smiles": "CCN(C)C=O"}, {"compound_id": 3219896, "pref_name": "4-(4-METHOXYPHENYL)-2-BUTANONE", "inchikey": "PCBSXBYCASFXTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3", "smiles": "COc1ccc(CCC(C)=O)cc1"}, {"compound_id": 3238113, "pref_name": "2-AMINO-1-(3,4-METHYLEN-DIOXYPHENYL)-BUTAN (BDB)", "inchikey": "VHMRXGAIDDCGDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3", "smiles": "CCC(N)Cc1ccc2OCOc2c1"}, {"compound_id": 3217182, "pref_name": "2,6-DIHYDROXYETHYLAMINOTOLUENE", "inchikey": "FGYCMSFOZIRDLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O2/c1-9-10(12-5-7-14)3-2-4-11(9)13-6-8-15/h2-4,12-15H,5-8H2,1H3", "smiles": "CC1=C(NCCO)C=CC=C1NCCO"}, {"compound_id": 3202417, "pref_name": "GLUCOMANNAN", "inchikey": "LUEWUZLMQUOBSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18?,19-,20-,21-,22+,23+,24+/m1/s1", "smiles": "C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@H]([C@H]3O)O)OC4[C@H](O[C@H]([C@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O"}, {"compound_id": 2319069, "pref_name": "F-18", "inchikey": "KRHYYFGTRYWZRS-BJUDXGSMSA-N", "inchi": "InChI=1S/FH/h1H/i1-1", "smiles": "[18FH]"}, {"compound_id": 3448245, "pref_name": "5-METHYL-2-(2,2-DICHLORO-1-PHENYLCYCLOPROPANECARBONYL)-3(2H)-ISOXAZOLONE", "inchikey": "WLGWBFNNTPRJFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO3/c1-9-7-11(18)17(20-9)12(19)13(8-14(13,15)16)10-5-3-2-4-6-10/h2-7H,8H2,1H3", "smiles": "CC1=CC(=O)N(O1)C(=O)C2(CC2(Cl)Cl)c3ccccc3"}, {"compound_id": 3242131, "pref_name": "TRANS-2-PHENYLCYCLOHEXANOL", "inchikey": "AAIBYZBZXNWTPP-NEPJUHHUSA-N", "inchi": "InChI=1/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2", "smiles": "O[C@H]1CCCC[C@@H]1c2ccccc2"}, {"compound_id": 3436548, "pref_name": "2-(4-METHOXYPHENYL)-4-(4-METHYLSULFONYLPHENYL)-5-PHENYL-1H-IMIDAZOLE", "inchikey": "QAEACDAIKHMHKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O3S/c1-28-19-12-8-18(9-13-19)23-24-21(16-6-4-3-5-7-16)22(25-23)17-10-14-20(15-11-17)29(2,26)27/h3-15H,1-2H3,(H,24,25)", "smiles": "COc1ccc(cc1)c2nc(c3ccc(cc3)S(=O)(=O)C)c([nH]2)c4ccccc4"}, {"compound_id": 3218570, "pref_name": "TRAMADOL MET 9 -329", "inchikey": "BIRFTQSHSOIISL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO5S/c1-16(2)11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)21-22(18,19)20/h5,7-8,10,13,17H,3-4,6,9,11H2,1-2H3,(H,18,19,20)", "smiles": "C1(C(CN(C)C)CCCC1)(O)c2cc(OS(=O)(O)=O)ccc2"}, {"compound_id": 3193200, "pref_name": "4,4-METHYLENEBIS(ANILINE), COMPOUND WITH SODIUM CHLORIDE (3:1)", "inchikey": "BMMAPAIDGHWULF-UHFFFAOYSA-M", "inchi": "InChI=1S/3C13H14N2.ClH.Na/c3*14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;;/h3*1-8H,9,14-15H2;1H;/q;;;;+1/p-1", "smiles": "[Na]Cl.NC1=CC=C(CC2=CC=C(N)C=C2)C=C1.NC1=CC=C(CC2=CC=C(N)C=C2)C=C1.NC1=CC=C(CC2=CC=C(N)C=C2)C=C1"}, {"compound_id": 3454624, "pref_name": "4-CHLORO-N-(2-ETHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "JKCLMMSEEYJRAM-FBMGVBCBSA-N", "inchi": "InChI=1S/C16H14ClN3S/c1-2-20-15(12-6-4-3-5-7-12)19-16(21-20)18-14-10-8-13(17)9-11-14/h3-11H,2H2,1H3/b18-16+", "smiles": "CCN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3ccccc3"}, {"compound_id": 3205414, "pref_name": "ACETAMIDE, N-(7-HYDROXY-1-NAPHTHALENYL)-", "inchikey": "ALNWQAFPXMGLTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-8(14)13-12-4-2-3-9-5-6-10(15)7-11(9)12/h2-7,15H,1H3,(H,13,14)", "smiles": "CC(=O)Nc1c2cc(O)ccc2ccc1"}, {"compound_id": 3193607, "pref_name": "NONADECANOIC ACID", "inchikey": "ISYWECDDZWTKFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)", "smiles": "CCCCCCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3237547, "pref_name": "N,N'-DI(OCTAN-2-YL)BENZENE-1,4-DIAMINE", "inchikey": "APTGHASZJUAUCP-UHFFFAOYNA-N", "inchi": "InChI=1S/C22H40N2/c1-5-7-9-11-13-19(3)23-21-15-17-22(18-16-21)24-20(4)14-12-10-8-6-2/h15-20,23-24H,5-14H2,1-4H3/t19-,20+", "smiles": "CCCCCCC(C)Nc1ccc(NC(C)CCCCCC)cc1"}, {"compound_id": 3199747, "pref_name": "TRIMETHYLANTIMONY BROMIDE", "inchikey": "HGGPVCKBWYYOBU-UHFFFAOYSA-L", "inchi": "InChI=1S/3CH3.2BrH.Sb/h3*1H3;2*1H;/q;;;;;+2/p-2", "smiles": "C[Sb](C)(C)(Br)Br"}, {"compound_id": 3227800, "pref_name": "ANTHRANILIC ACID", "inchikey": "RWZYAGGXGHYGMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)", "smiles": "Nc1ccccc1C(O)=O"}, {"compound_id": 3205059, "pref_name": "N-(4-BROMO-2-FLUOROPHENYL)ACETAMIDE", "inchikey": "BCYGKMDWQBWUSC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7BrFNO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)", "smiles": "O=C(NC1=CC=C(Br)C=C1F)C"}, {"compound_id": 2128096, "pref_name": "ROXITHROMYCIN", "inchikey": "RXZBMPWDPOLZGW-XMRMVWPWSA-N", "inchi": "InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O"}, {"compound_id": 3448952, "pref_name": "2-ALLYL-1,4-DIPROPOXYBENZENE", "inchikey": "ATSAQAOWPXBBFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-4-7-13-12-14(16-10-5-2)8-9-15(13)17-11-6-3/h4,8-9,12H,1,5-7,10-11H2,2-3H3", "smiles": "CCCOc1ccc(OCCC)c(CC=C)c1"}, {"compound_id": 3450303, "pref_name": "N-(2-(4,4-DIMETHYLPENTAN-2-YL)THIOPHEN-3-YL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "UVXIRTGIDQOKGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22F3N3OS/c1-10(8-16(2,3)4)13-12(6-7-25-13)21-15(24)11-9-23(5)22-14(11)17(18,19)20/h6-7,9-10H,8H2,1-5H3,(H,21,24)", "smiles": "CC(CC(C)(C)C)c1sccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3228633, "pref_name": "TP_5358", "inchikey": "YXCNAHOCESLROP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20O8P2/c25-33(26,28-20-11-4-1-5-12-20)29-23-17-10-18-24(19-23)32-34(27,30-21-13-6-2-7-14-21)31-22-15-8-3-9-16-22/h1-19H,(H,25,26)", "smiles": "OP(=O)(Oc1ccccc1)Oc1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1"}, {"compound_id": 3197942, "pref_name": "TRIFENAGREL", "inchikey": "KGVYOGLFOPNPDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N3O/c1-28(2)17-18-29-22-16-10-9-15-21(22)25-26-23(19-11-5-3-6-12-19)24(27-25)20-13-7-4-8-14-20/h3-16H,17-18H2,1-2H3,(H,26,27)", "smiles": "CN(C)CCOc1ccccc1c2[nH]c(c3ccccc3)c(n2)c4ccccc4"}, {"compound_id": 3437611, "pref_name": "N-BENZYL-2-(1,3-DIOXO-1H-BENZO[DE]ISOQUINOLIN-2(3H)-YL)PROPANAMIDE", "inchikey": "JZKPFZNWHKYLLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O3/c1-14(20(25)23-13-15-7-3-2-4-8-15)24-21(26)17-11-5-9-16-10-6-12-18(19(16)17)22(24)27/h2-12,14H,13H2,1H3,(H,23,25)", "smiles": "CC(N1C(=O)c2cccc3cccc(C1=O)c23)C(=O)NCc4ccccc4"}, {"compound_id": 3220434, "pref_name": "1H-NAPHTH[2,3-F]ISOINDOLE-1,3,5,10(2H)-TETRONE, 4,11-DIAMINO-2-[3-(2-METHOXYETHOXY)PROPYL]-", "inchikey": "SOYBSGQXDYYMDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O6/c1-30-9-10-31-8-4-7-25-21(28)15-16(22(25)29)18(24)14-13(17(15)23)19(26)11-5-2-3-6-12(11)20(14)27/h2-3,5-6H,4,7-10,23-24H2,1H3", "smiles": "COCCOCCCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O"}, {"compound_id": 3444747, "pref_name": "(13AS)-2,2,2-TRIFLUOROETHYL 7-BROMO-9-OXO-11,12,13,13A-TETRAHYDRO-9H-BENZO[E]IMIDAZO[5,1-C]PYRROLO[1,2-A][1,4]DIAZEPINE-1-CARBOXYLATE", "inchikey": "YTTJSPTYQMWSNO-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H13BrF3N3O3/c18-9-3-4-11-10(6-9)15(25)23-5-1-2-12(23)14-13(22-8-24(11)14)16(26)27-7-17(19,20)21/h3-4,6,8,12H,1-2,5,7H2/t12-/m0/s1", "smiles": "FC(F)(F)COC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(Br)ccc24"}, {"compound_id": 3438327, "pref_name": "4-FLUORO-N'-(3-HYDROXY-4-METHOXYBENZYLIDENE)BENZOHYDRAZIDE", "inchikey": "CAVKMGVVSWMKIL-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H13FN2O3/c1-21-14-7-2-10(8-13(14)19)9-17-18-15(20)11-3-5-12(16)6-4-11/h2-9,19H,1H3,(H,18,20)/b17-9+", "smiles": "COc1ccc(\\C=N\\NC(=O)c2ccc(F)cc2)cc1O"}, {"compound_id": 2321045, "pref_name": "PHORBOL MYRISTATE ACETATE", "inchikey": "PHEDXBVPIONUQT-RGYGYFBISA-N", "inchi": "InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1", "smiles": "CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O"}, {"compound_id": 3207621, "pref_name": "SEC-BUTYL METHACRYLATE", "inchikey": "VXTQKJXIZHSXBY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-5-7(4)10-8(9)6(2)3/h7H,2,5H2,1,3-4H3", "smiles": "O=C(OC(C)CC)C(=C)C"}, {"compound_id": 3442503, "pref_name": "3-((5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-(HEPTYLAMINO)-N-HYDROXYPROPANAMIDE", "inchikey": "DVZYDTKCBHJWKS-RMLGXXCHSA-N", "inchi": "InChI=1S/C24H38N2O6/c1-4-5-6-7-11-14-25-18(15-19(27)26-28)20-21(29-16-17-12-9-8-10-13-17)22-23(30-20)32-24(2,3)31-22/h8-10,12-13,18,20-23,25,28H,4-7,11,14-16H2,1-3H3,(H,26,27)/t18?,20-,21+,22-,23-/m1/s1", "smiles": "CCCCCCCNC(CC(=O)NO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc3ccccc3"}, {"compound_id": 3228398, "pref_name": "ESTRONE SULFATE", "inchikey": "JKKFKPJIXZFSSB-CBZIJGRNSA-N", "inchi": "InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]1CCC2=O"}, {"compound_id": 3459273, "pref_name": "12-(1-ALLYL-6-CHLORO-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,3-DIMETHYL-3,4-DIHYDRO-1H-BENZO[B]XANTHENE-1,6,11(2H,12H)-TRIONE", "inchikey": "AALPFYJBWOOMPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H24ClNO5/c1-4-11-33-21-10-9-17(32)12-16(21)13-20(30(33)37)24-25-22(34)14-31(2,3)15-23(25)38-29-26(24)27(35)18-7-5-6-8-19(18)28(29)36/h4-10,12-13,24H,1,11,14-15H2,2-3H3", "smiles": "CC1(C)CC2=C(C(C3=Cc4cc(Cl)ccc4N(CC=C)C3=O)C5=C(O2)C(=O)c6ccccc6C5=O)C(=O)C1"}, {"compound_id": 3240113, "pref_name": "AMINOFLAVONE M-II O-GLUCURONIDE", "inchikey": "QEXKIRZJZBQQPU-DCIOMXRHSA-N", "inchi": "InChI=1S/C22H19F3N2O9/c1-6-13(24)15(27-36-22-18(31)16(29)17(30)20(35-22)21(32)33)12-10(28)5-11(34-19(12)14(6)25)7-2-3-9(26)8(23)4-7/h2-5,16-18,20,22,27,29-31H,26H2,1H3,(H,32,33)/t16-,17-,18+,20-,22-/m0/s1", "smiles": "Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)N)oc2c1F)NO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)F"}, {"compound_id": 3253749, "pref_name": "GALARUBICIN", "inchikey": "CKXIPXAIFMTQCS-NCNFLESGSA-N", "inchi": "InChI=1S/C30H32FNO13/c1-11-23(35)28(40)22(31)29(44-11)45-15-9-30(41,16(33)10-43-17(34)6-7-32)8-13-19(15)27(39)21-20(25(13)37)24(36)12-4-3-5-14(42-2)18(12)26(21)38/h3-5,11,15,22-23,28-29,35,37,39-41H,6-10,32H2,1-2H3/t11?,15-,22?,23?,28?,29?,30-/m0/s1", "smiles": "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5OC(C)C(O)C(O)C5F)c4c(O)c3C(=O)c12)C(=O)COC(=O)CCN"}, {"compound_id": 3245492, "pref_name": "C13-ALKYL 2 ETHYL SULFATE", "inchikey": "GPHSQVBETPHGQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-14-15-22-16-17-23-24(18,19)20/h2-17H2,1H3,(H,18,19,20)", "smiles": "CCCCCCCCCCCCCOCCOCCOS(=O)(=O)O"}, {"compound_id": 3225332, "pref_name": "BENZENESULFONIC ACID, 4-AMINO-3-METHOXY-", "inchikey": "DFFMMDIDNCWQIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO4S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4H,8H2,1H3,(H,9,10,11)", "smiles": "COc1c(N)ccc(c1)S(=O)(=O)O"}, {"compound_id": 3453775, "pref_name": "1-(ISOBUTYLTHIO)ISOQUINOLIN-3-YL METHANESULFONATE", "inchikey": "OSTCSTSBSNQQFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO3S2/c1-10(2)9-19-14-12-7-5-4-6-11(12)8-13(15-14)18-20(3,16)17/h4-8,10H,9H2,1-3H3", "smiles": "CC(C)CSc1nc(OS(=O)(=O)C)cc2ccccc12"}, {"compound_id": 3435957, "pref_name": "RAC-3-(2-ETHYLPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-1-YLOXY)METHYL)-6-PHENYLPYRAN-2-ONE", "inchikey": "PGSJAZMVCURUQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26O4S/c1-2-21-11-7-9-18-27(21)35-28-25(31)19-30(34-29(28)32,23-14-4-3-5-15-23)20-33-26-17-10-13-22-12-6-8-16-24(22)26/h3-18,31H,2,19-20H2,1H3", "smiles": "CCc1ccccc1SC2=C(O)CC(COc3cccc4ccccc34)(OC2=O)c5ccccc5"}, {"compound_id": 3122956, "pref_name": "AZD-8154", "inchikey": "XOMFDZJQLSPGGV-INIZCTEOSA-N", "inchi": "InChI=1S/C27H29N5O4S2/c1-15-25(37-27(28-15)30-21-6-4-7-22(29-21)31-11-5-8-23(31)33)18-12-19-14-32(16(2)17-9-10-17)26(34)24(19)20(13-18)38(3,35)36/h4,6-7,12-13,16-17H,5,8-11,14H2,1-3H3,(H,28,29,30)/t16-/m0/s1", "smiles": "Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2"}, {"compound_id": 3448813, "pref_name": "2-(1H-BENZIMIDAZOL-2-YL)-5-(4-CHLOROBENZYLTHIO)-1,3,4-OXADIAZOLE", "inchikey": "RWTIDNWELQWWSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN4OS/c17-11-7-5-10(6-8-11)9-23-16-21-20-15(22-16)14-18-12-3-1-2-4-13(12)19-14/h1-8H,9H2,(H,18,19)", "smiles": "Clc1ccc(CSc2oc(nn2)c3nc4ccccc4[nH]3)cc1"}, {"compound_id": 3232985, "pref_name": "BENZALDEHYDE, 2-HYDROXY-5-NITRO-", "inchikey": "IHFRMUGEILMHNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-4,10H", "smiles": "Oc1c(C=O)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3200510, "pref_name": "SILICIC ACID (H2SIO3), DISODIUM SALT, PENTAHYDRATE", "inchikey": "ADPGKKZKGXANON-UHFFFAOYSA-N", "inchi": "InChI=1S/2Na.O3Si.5H2O/c;;1-4(2)3;;;;;/h;;;5*1H2/q2*+1;-2;;;;;", "smiles": "O.O.O.O.O.[Na+].[Na+].[O-][Si]([O-])=O"}, {"compound_id": 3257823, "pref_name": "GUANETHIDINE SULFATE", "inchikey": "NBJGGHFXCGHTNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N4.2H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;2*1-5(2,3)4/h1-9H2,(H4,11,12,13);2*(H2,1,2,3,4)", "smiles": "OS(O)(=O)=O.OS(O)(=O)=O.NC(=N)NCCN1CCCCCCC1"}, {"compound_id": 3256798, "pref_name": "PERFLUORO-14-IODO-2-(METHYL)TETRADECANE", "inchikey": "CCRYUWIVRLYGBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15F31I/c16-1(13(39,40)41,14(42,43)44)2(17,18)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)15(45,46)47", "smiles": "FC(I)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3224746, "pref_name": "2-PENTENE, 3-METHYL-", "inchikey": "BEQGRRJLJLVQAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4+", "smiles": "CC/C(=C/C)/C"}, {"compound_id": 3222077, "pref_name": "5-PYRROLIDIN-2-YLPYRIDIN-3-OL  (NICOTINE MET 2-164)", "inchikey": "WUSBUJSXFKPPKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O/c12-8-4-7(5-10-6-8)9-2-1-3-11-9/h4-6,9,11-12H,1-3H2", "smiles": "N1C(CCC1)c2cncc(O)c2"}, {"compound_id": 3197810, "pref_name": "20-HYDROXY-3,6,9,12,15,18-HEXAOXAICOSYL OCTANOATE", "inchikey": "RTCHKMVKKMTDJG-UHFFFAOYSA-N", "smiles": "CCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3206951, "pref_name": "2-(((2-((2-((2-(((2-HYDROXYETHYL)AMINO)CARBONYL)BENZOYL)AMINO)ETHYL)(HYDROXYMETHYL)AMINO)ETHYL)AMINO)CARBONYL)BENZOIC ACID", "inchikey": "RAZAKZXSZQNECO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4O7/c28-14-11-26-21(31)17-6-2-1-5-16(17)20(30)24-9-12-27(15-29)13-10-25-22(32)18-7-3-4-8-19(18)23(33)34/h1-8,28-29H,9-15H2,(H,24,30)(H,25,32)(H,26,31)(H,33,34)", "smiles": "OCCNC(=O)c1c(cccc1)C(=O)NCCN(CO)CCNC(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3232844, "pref_name": "2,3-DIBROMO-2-BUTENE-1,4-DIOL", "inchikey": "MELXIJRBKWTTJH-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6Br2O2/c5-3(1-7)4(6)2-8/h7-8H,1-2H2", "smiles": "BrC(CO)=C(Br)CO"}, {"compound_id": 3433336, "pref_name": "6F-4PR-D-DIBOA", "inchikey": "XUJXTRCZNMNBIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10FNO4/c1-2-11(15)17-13-8-5-7(12)3-4-9(8)16-6-10(13)14/h3-5H,2,6H2,1H3", "smiles": "CCC(=O)ON1C(=O)COc2ccc(F)cc12"}, {"compound_id": 3201389, "pref_name": "2,4-DICHLORO-7-OXABICYCLO[4.1.0]HEPTA-2,4-DIENE-3-CARBONITRILE", "inchikey": "DJGJOWHCUWYCBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NO/c8-4-1-5-7(11-5)6(9)3(4)2-10/h1,5,7H", "smiles": "C1=C(C(=C(C2C1O2)Cl)C#N)Cl"}, {"compound_id": 3245075, "pref_name": "PHTHALIMIDOPEROXYCAPROIC ACID", "inchikey": "UZJGVXSQDRSSHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO5/c16-12(20-19)8-2-1-5-9-15-13(17)10-6-3-4-7-11(10)14(15)18/h3-4,6-7,19H,1-2,5,8-9H2", "smiles": "OOC(=O)CCCCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3439895, "pref_name": "1-{4-[3-(3-CHLOROTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENYL}PIPERIDINE", "inchikey": "IFJMCLFXJCIPHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN3S/c19-15-8-11-23-18(15)17-12-16(20-21-17)13-4-6-14(7-5-13)22-9-2-1-3-10-22/h4-8,11,16,20H,1-3,9-10,12H2", "smiles": "Clc1ccsc1C2=NNC(C2)c3ccc(cc3)N4CCCCC4"}, {"compound_id": 3240357, "pref_name": "ETHYL 17-HYDROXY-11ALPHA-(MESYLOXY)-16BETA-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-CARBONATE", "inchikey": "WZOKEDWUWJMIBJ-JUQYPRCDSA-N", "inchi": "InChI=1S/C26H36O9S/c1-6-15-11-24(3)16(10-19(15)27)7-8-17-18-9-14(2)26(31,21(28)13-34-23(29)30)25(18,4)12-20(22(17)24)35-36(5,32)33/h10-11,14,17-18,20,22,31H,6-9,12-13H2,1-5H3,(H,29,30)/t14-,17-,18-,20+,22+,24-,25-,26-/m0/s1", "smiles": "CCC1=CC2(C)C3C(CC4(C)C(CC(C)C4(O)C(=O)COC(=O)O)C3CCC2=CC1=O)OS(=O)(=O)C"}, {"compound_id": 3456027, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-(MORPHOLINE-4-CARBONYL)PYRIDINE-2-SULFONAMIDE", "inchikey": "ZKCONIDRUCKWOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O7S/c1-28-12-10-13(29-2)20-16(19-12)21-17(25)22-31(26,27)14-11(4-3-5-18-14)15(24)23-6-8-30-9-7-23/h3-5,10H,6-9H2,1-2H3,(H2,19,20,21,22,25)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N3CCOCC3)n1"}, {"compound_id": 3260882, "pref_name": "3-AMINO-P-ANISIC ACID", "inchikey": "FDGAEAYZQQCBRN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9NO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H,10,11)", "smiles": "O=C(O)C1=CC=C(OC)C(N)=C1"}, {"compound_id": 3205894, "pref_name": "FILAMINAST", "inchikey": "STTRYQAGHGJXJJ-LICLKQGHSA-N", "inchi": "InChI=1S/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+", "smiles": "COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCCC1"}, {"compound_id": 3459828, "pref_name": "3-(4-NITROPHENYL)-5-(3,4,5-TRIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "HWQZMVYKMCPCML-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O5/c1-24-16-8-12(9-17(25-2)18(16)26-3)15-10-14(19-20-15)11-4-6-13(7-5-11)21(22)23/h4-9,15,20H,10H2,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)C2CC(=NN2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3451987, "pref_name": "DIPHENYL(2-FURYL)-N-(4-METHYLPHENYL)AMINOMETHYLPHOSPHONATE", "inchikey": "NRPBXZWRSPGESQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22NO4P/c1-19-14-16-20(17-15-19)25-24(23-13-8-18-27-23)30(26,28-21-9-4-2-5-10-21)29-22-11-6-3-7-12-22/h2-18,24-25H,1H3", "smiles": "Cc1ccc(NC(c2occc2)P(=O)(Oc3ccccc3)Oc4ccccc4)cc1"}, {"compound_id": 3250069, "pref_name": "SODIUM 2,5-DICHLORO-4-[4-[[2-[(ETHYLPHENYLAMINO)SULPHONYL]PHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "QHIQXLZTEFYFMR-UHFFFAOYSA-M", "inchi": "InChI=1/C24H21Cl2N5O6S2.Na/c1-3-30(16-9-5-4-6-10-16)38(33,34)21-12-8-7-11-19(21)27-28-23-15(2)29-31(24(23)32)20-13-18(26)22(14-17(20)25)39(35,36)37;/h4-14,23H,3H2,1-2H3,(H,35,36,37);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC=2C=CC=CC2S(=O)(=O)N(C=3C=CC=CC3)CC)C4=CC(Cl)=C(C=C4Cl)S(=O)(=O)[O-]"}, {"compound_id": 3435484, "pref_name": "METHYL 3-METHOXY-6-METHYL-5-METHYLENE-4,7-DIOXOOCT-2-ENOATE", "inchikey": "GATQTJVEEDYMQG-UXBLZVDNSA-N", "inchi": "InChI=1S/C12H16O5/c1-7(9(3)13)8(2)12(15)10(16-4)6-11(14)17-5/h6-7H,2H2,1,3-5H3/b10-6+", "smiles": "COC(=O)\\C=C(\\OC)/C(=O)C(=C)C(C)C(=O)C"}, {"compound_id": 3240193, "pref_name": "BENZOIC ACID, 2,5-DICHLORO-4-NITRO-, METHYL ESTER", "inchikey": "GTTBQPFPHTXRSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2NO4/c1-15-8(12)4-2-6(10)7(11(13)14)3-5(4)9/h2-3H,1H3", "smiles": "COC(=O)c1cc(Cl)c(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3254377, "pref_name": "1,4-BENZENEDIAMINE, N-(1-METHYLETHYL)-N-PHENYL-", "inchikey": "VRKQEIXDEZVPSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2/c1-12(2)17(14-6-4-3-5-7-14)15-10-8-13(16)9-11-15/h3-12H,16H2,1-2H3", "smiles": "CC(C)N(c1ccccc1)c1ccc(N)cc1"}, {"compound_id": 3231406, "pref_name": "PHOSPHINIC ACID, P,P-BIS(2,4,4-TRIMETHYLPENTYL)-", "inchikey": "QUXFOKCUIZCKGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18)", "smiles": "CC(CC(C)(C)C)CP(O)(=O)CC(C)CC(C)(C)C"}, {"compound_id": 3229241, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-BIS(CYCLOHEXYLAMINO)-", "inchikey": "QSNJWMJODWUDPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30N2O2/c29-25-20-14-8-16-22(28-18-11-5-2-6-12-18)24(20)26(30)19-13-7-15-21(23(19)25)27-17-9-3-1-4-10-17/h7-8,13-18,27-28H,1-6,9-12H2", "smiles": "O=C1c2cccc(NC3CCCCC3)c2C(=O)c2c1c(NC1CCCCC1)ccc2"}, {"compound_id": 3456546, "pref_name": "5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "VXMNDQDDWDDKOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N6O7S/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(cnn2C)C(=O)O)n1"}, {"compound_id": 3256624, "pref_name": "2H-1,2,4-TRIAZIN-5-ONE, 3-METHYL-6-PHENYL-", "inchikey": "OUSYWCQYMPDAEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)", "smiles": "c(ccc1C(=NN=C2C)C(=O)N2)cc1"}, {"compound_id": 3440126, "pref_name": "7,9-DIPHENYL-8-OXA-1,2,4-TRIAZASPIRO[4.5]DECANE-3-THIONE", "inchikey": "MJTUPOPBTKQEQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3OS/c23-17-19-18(21-20-17)11-15(13-7-3-1-4-8-13)22-16(12-18)14-9-5-2-6-10-14/h1-10,15-16,21H,11-12H2,(H2,19,20,23)", "smiles": "S=C1NNC2(CC(OC(C2)c3ccccc3)c4ccccc4)N1"}, {"compound_id": 3201814, "pref_name": "POLYANETHOLESULFONIC ACID SODIUM SALT", "inchikey": "OMDLJUUFLOVMQL-ONEGZZNKSA-N", "inchi": "InChI=1S/C10H12O4S/c1-3-4-8-5-6-9(14-2)10(7-8)15(11,12)13/h3-7H,1-2H3,(H,11,12,13)/b4-3+", "smiles": "COc1ccc(C=CC)cc1[S](O)(=O)=O"}, {"compound_id": 3459519, "pref_name": "4-[(PYRIDINE-3-YLMETHYLIMINO)-METHYL]-PHENYL TETRADECANOATE", "inchikey": "GVWSSMHSGVZROR-XHLNEMQHSA-N", "inchi": "InChI=1S/C27H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-27(30)31-26-18-16-24(17-19-26)21-29-23-25-14-13-20-28-22-25/h13-14,16-22H,2-12,15,23H2,1H3/b29-21+", "smiles": "CCCCCCCCCCCCCC(=O)Oc1ccc(\\C=N\\Cc2cccnc2)cc1"}, {"compound_id": 3245388, "pref_name": "2-ACETYLBUTYRIC ACID", "inchikey": "JWDSCUIQYJUHHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-3-5(4(2)7)6(8)9/h5H,3H2,1-2H3,(H,8,9)", "smiles": "O=C(C)C(C(=O)O)CC;[Na+].CCC(C(C)=O)C([O-])=O"}, {"compound_id": 3447876, "pref_name": "2-(2-((1S,2R,4AS,8AR)-4A,5-BIS(HYDROXYMETHYL)-1,2-DIMETHYL-1,2,3,4,4A,7,8,8A-OCTAHYDRONAPHTHALEN-1-YL)ETHYL)BUT-2-ENE-1,4-DIYL DIACETATE", "inchikey": "YAEKTCOCXICFEH-XBJOMUDDSA-N", "inchi": "InChI=1S/C26H40O7/c1-18-9-13-26(17-27)23(16-33-21(4)30)7-6-8-24(26)25(18,5)12-10-22(15-32-20(3)29)11-14-31-19(2)28/h7,11,18,24,27H,6,8-10,12-17H2,1-5H3/b22-11-/t18-,24-,25+,26-/m1/s1", "smiles": "C[C@@H]1CC[C@]2(CO)[C@H](CCC=C2COC(=O)C)[C@@]1(C)CC\\C(=C\\COC(=O)C)\\COC(=O)C"}, {"compound_id": 3436159, "pref_name": "7-((1H-IMIDAZOL-1-YL)METHYL)-2-(4-CHLOROPHENYL)-4HCHROMEN-4-ONE", "inchikey": "DIPWXSXKOMLDSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN2O2/c20-15-4-2-14(3-5-15)18-10-17(23)16-6-1-13(9-19(16)24-18)11-22-8-7-21-12-22/h1-10,12H,11H2", "smiles": "Clc1ccc(cc1)C2=CC(=O)c3ccc(Cn4ccnc4)cc3O2"}, {"compound_id": 3227008, "pref_name": "5,5'-UREYLENEDI-O-TOLYL DIISOCYANATE", "inchikey": "VZWWZEJXAIOUFX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N4O3/c1-11-3-5-13(7-15(11)18-9-22)20-17(24)21-14-6-4-12(2)16(8-14)19-10-23/h3-8H,1-2H3,(H2,20,21,24)", "smiles": "O=C=NC1=CC(=CC=C1C)NC(=O)NC2=CC=C(C(N=C=O)=C2)C"}, {"compound_id": 3224300, "pref_name": "AMINES, TALLOW, 4+3 EO (R=CH3)", "inchikey": "MSAWGEHGLBVIHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33NO7/c1-16(2-6-19-10-12-21-8-4-17)3-7-20-11-14-23-15-13-22-9-5-18/h17-18H,2-15H2,1H3", "smiles": "OCCOCCOCCN(C)CCOCCOCCOCCO"}, {"compound_id": 3459052, "pref_name": "N-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)-3-OXOINDOLINE-2-CARBOXAMIDE", "inchikey": "VWLWDHASLRECGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O3/c1-10-19-14-9-5-3-7-12(14)18(25)22(10)21-17(24)15-16(23)11-6-2-4-8-13(11)20-15/h2-9,15,20H,1H3,(H,21,24)", "smiles": "CC1=Nc2ccccc2C(=O)N1NC(=O)C3Nc4ccccc4C3=O"}, {"compound_id": 3460932, "pref_name": "6-(CHLOROMETHYL)-3-HYDROXY-2-({4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZIN-1-YL}METHYL)-4H-PYRAN-4-ONE ", "inchikey": "WGRXGFIVTOYROA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClF3N2O3/c19-10-14-9-15(25)17(26)16(27-14)11-23-4-6-24(7-5-23)13-3-1-2-12(8-13)18(20,21)22/h1-3,8-9,26H,4-7,10-11H2", "smiles": "OC1=C(CN2CCN(CC2)c3cccc(c3)C(F)(F)F)OC(=CC1=O)CCl"}, {"compound_id": 3210189, "pref_name": "BENZENEPROPANENITRILE, BETA-HYDROXY-BETA-PHENYL-", "inchikey": "OSGUMQGPGBZSGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c16-12-11-15(17,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17H,11H2", "smiles": "OC(CC#N)(c1ccccc1)c2ccccc2"}, {"compound_id": 3452928, "pref_name": "5-(4-CHLOROPHENYL)-N-PHENYL-2-(4-DIMETHYLAMINOBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)OXAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "JNZXVFCDNYDTPK-ULJHMMPZSA-N", "inchi": "InChI=1S/C29H25ClN4O3/c1-18-25(27(35)32-22-7-5-4-6-8-22)26(20-11-13-21(30)14-12-20)34-28(36)24(37-29(34)31-18)17-19-9-15-23(16-10-19)33(2)3/h4-17,26H,1-3H3,(H,32,35)/b24-17-", "smiles": "CN(C)c1ccc(\\C=C\\2/OC3=NC(=C(C(N3C2=O)c4ccc(Cl)cc4)C(=O)Nc5ccccc5)C)cc1"}, {"compound_id": 3237118, "pref_name": "BENZENESULFONIC ACID, 3-CHLORO-4-METHYL-5-NITRO-", "inchikey": "PFQCWESEIXPRLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO5S/c1-4-6(8)2-5(15(12,13)14)3-7(4)9(10)11/h2-3H,1H3,(H,12,13,14)", "smiles": "Cc1c(Cl)cc(cc1[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3239571, "pref_name": "DIMETHENAMID-P", "inchikey": "JLYFCTQDENRSOL-VIFPVBQESA-N", "inchi": "InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3/t9-/m0/s1", "smiles": "COC[C@H](C)N(C(=O)CCl)C1=C(C)SC=C1C"}, {"compound_id": 3215230, "pref_name": "DIHYDRO-5-[2-(4-METHYL-3-CYCLOHEXEN-1-YL)PROPYL]FURAN-2(3H)-ONE", "inchikey": "QHJBCNKYSABBGA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-10-3-5-12(6-4-10)11(2)9-13-7-8-14(15)16-13/h3,11-13H,4-9H2,1-2H3", "smiles": "O=C1OC(CC1)CC(C)C2CC=C(C)CC2"}, {"compound_id": 3209157, "pref_name": "DIMETHYL BUTANEDIOATE POLYMER WITH 4-HYDROXY-2,2,6,6-TETRAMETHYL-1-PIPERIDINEETHANOL", "inchikey": "CTJXKCPBMVLOQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H31NO4/c1-13(19)7-8-15(20)22-10-9-18-16(2,3)11-14(21-6)12-17(18,4)5/h14H,7-12H2,1-6H3", "smiles": "COC1CC(C)(C)N(CCOC(=O)CCC(C)=O)C(C)(C)C1"}, {"compound_id": 3456082, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-(2-NITROPHENOXY)PHENYL)ACETAMIDE", "inchikey": "YWIMKKODSDZNIR-OBGWFSINSA-N", "inchi": "InChI=1S/C16H15N3O5/c1-17-16(20)15(18-23-2)11-7-3-5-9-13(11)24-14-10-6-4-8-12(14)19(21)22/h3-10H,1-2H3,(H,17,20)/b18-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccccc2[N+](=O)[O-]"}, {"compound_id": 3237364, "pref_name": "PHOSPHOMOLYBDIC ACID, AMMONIUM SALT", "inchikey": "RIAJLMJRHLGNMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/12Mo.3H3N.H3O4P.36O/c;;;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;3*1H3;(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;", "smiles": "[NH4+].[NH4+].[NH4+].[O-]P(=O)([O-])[O-].O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O"}, {"compound_id": 3122847, "pref_name": "SODIUM SELENATE", "inchikey": "MHQOTKLEMKRJIR-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H2O4Se/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "O=[Se](=O)([O-])[O-].[Na+].[Na+]"}, {"compound_id": 3255918, "pref_name": "BENZENE, 1,3-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "ILNDSSCEZZFNGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3", "smiles": "CC(C)(C)c1cccc(c1)C(C)(C)C"}, {"compound_id": 3216660, "pref_name": "GERANYL ACETOACETATE", "inchikey": "RYILZWKGLGVPOC-XYOKQWHBSA-N", "inchi": "InChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8+", "smiles": "CC(=O)CC(=O)OCC=C(C)CCC=C(C)C"}, {"compound_id": 3245699, "pref_name": "1-(4-HYDROXYPHENYL)-2-METHOXYETHAN-1-ONE", "inchikey": "HUXGFSJRCMJOAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-12-6-9(11)7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3", "smiles": "COCC(=O)c1ccc(O)cc1"}, {"compound_id": 3222657, "pref_name": "3,3-DIMETHYL-8,9-DINORBORNAN-2-YL ACETATE", "inchikey": "JUWUWIGZUVEFQB-MAZPRZIYSA-N", "inchi": "InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10?,12+/m1/s1", "smiles": "CC(=O)OC1C(C)(C)[C@@H]2CC[C@@]1(C)C2"}, {"compound_id": 3223558, "pref_name": "C16 ALCOHOL, 6 EO, 2 PO", "inchikey": "VZGHPLCEZFZOEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-41-31-33(2)43-32-34(3)42-30-29-40-28-27-39-26-25-38-24-23-37-22-21-36-20-18-35/h33-35H,4-32H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCOCC(OCC(C)OCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3456655, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(1H-1,2,4-TRIAZOL-5-YL)METHANONE O-METHYL OXIME", "inchikey": "HWUGZFOYKZXXFT-PTGBLXJZSA-N", "inchi": "InChI=1S/C19H20N4O2/c1-13-8-9-14(2)17(10-13)25-11-15-6-4-5-7-16(15)18(23-24-3)19-20-12-21-22-19/h4-10,12H,11H2,1-3H3,(H,20,21,22)/b23-18+", "smiles": "CO\\N=C(/c1ccccc1COc2cc(C)ccc2C)\\c3ncn[nH]3"}, {"compound_id": 3232255, "pref_name": "ETHYL 4-CYANO-4-(PHENYLAMINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "FLFATCQHLCJCDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O2/c1-2-20-14(19)18-10-8-15(12-16,9-11-18)17-13-6-4-3-5-7-13/h3-7,17H,2,8-11H2,1H3", "smiles": "CCOC(=O)N1CCC(CC1)(Nc1ccccc1)C#N"}, {"compound_id": 3193215, "pref_name": "TETRAHYDRO-6-NONYL-2H-PYRAN-2-ONE", "inchikey": "SKQYTJLYRIFFCO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3", "smiles": "O=C1OC(CCC1)CCCCCCCCC"}, {"compound_id": 3195773, "pref_name": "N-(2-AMINOETHYL)-N'-(2-(BENZYLAMINO)ETHYL)ETHYLENEDIAMINE", "inchikey": "XXOQMYGARAONKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N4/c14-6-7-15-8-9-16-10-11-17-12-13-4-2-1-3-5-13/h1-5,15-17H,6-12,14H2", "smiles": "NCCNCCNCCNCc1ccccc1"}, {"compound_id": 3257763, "pref_name": "7-CHLOROQUINOLIN-4-OL HYDROCHLORIDE", "inchikey": "WWTBOTMEKMKBPN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6ClNO.ClH/c10-6-1-2-7-8(5-6)11-4-3-9(7)12;/h1-5H,(H,11,12);1H", "smiles": "Cl.Oc1ccnc2cc(Cl)ccc12"}, {"compound_id": 3250748, "pref_name": "2-ACETYL-1-[(3,4-DIMETHOXYPHENYL)METHYL]-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXYISOQUINOLINE", "inchikey": "JIDKUPJJVWNDTF-UHFFFAOYSA-N", "inchi": "InChI=1/C22H27NO5/c1-14(24)23-9-8-16-12-21(27-4)22(28-5)13-17(16)18(23)10-15-6-7-19(25-2)20(11-15)26-3/h6-7,11-13,18H,8-10H2,1-5H3", "smiles": "O=C(N1CCC2=CC(OC)=C(OC)C=C2C1CC3=CC=C(OC)C(OC)=C3)C"}, {"compound_id": 3456368, "pref_name": "(E)-3-(4-HYDROXY-3-METHOXYPHENYL)-1-(5-ISOBUTYLPYRAZIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "LWJHFQDVCFXRKC-GQCTYLIASA-N", "inchi": "InChI=1S/C18H20N2O3/c1-12(2)8-14-10-20-15(11-19-14)16(21)6-4-13-5-7-17(22)18(9-13)23-3/h4-7,9-12,22H,8H2,1-3H3/b6-4+", "smiles": "COc1cc(\\C=C\\C(=O)c2cnc(CC(C)C)cn2)ccc1O"}, {"compound_id": 3426797, "pref_name": "(5-ETHYL-7-METHOXY-IMIDAZO[1,2-A]PYRIMIDIN-2-YL)-PHENYL-METHANONE ", "inchikey": "FDBLCHKVSKIIKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O2/c1-3-12-9-14(21-2)18-16-17-13(10-19(12)16)15(20)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3", "smiles": "CCc1cc(OC)nc2nc(cn12)C(=O)c3ccccc3"}, {"compound_id": 3249599, "pref_name": "(E)-2-(PENT-2-ENYL)CYCLOPENTAN-1-ONE", "inchikey": "ZIJOSCABGITYIL-ONEGZZNKSA-N", "inchi": "InChI=1/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h3-4,9H,2,5-8H2,1H3", "smiles": "O=C1CCCC1CC=CCC"}, {"compound_id": 3427820, "pref_name": "2,6-DIISOPROPYL-4-(4-NITRO-PHENYL)-1,4-DIHYDRO-PYRIDINE-3,5-DICARBOXYLIC ACID 3-AMIDE 5-{[3-(4,4-DIPHENYL-PIPERIDIN-1-YL)-PROPYL]-AMIDE} ", "inchikey": "OXDMFICMRHFYME-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H47N5O4/c1-26(2)35-33(37(40)45)32(28-16-18-31(19-17-28)44(47)48)34(36(42-35)27(3)4)38(46)41-22-11-23-43-24-20-39(21-25-43,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-19,26-27,32,42H,11,20-25H2,1-4H3,(H2,40,45)(H,41,46)", "smiles": "CC(C)C1=C(C(C(=C(N1)C(C)C)C(=O)NCCCN2CCC(CC2)(c3ccccc3)c4ccccc4)c5ccc(cc5)[N+](=O)[O-])C(=O)N"}, {"compound_id": 2125413, "pref_name": "TENAPANOR HYDROCHLORIDE", "inchikey": "VFRAXTZDILCRKY-OWRGXFNZSA-N", "inchi": "InChI=1S/C50H66Cl4N8O10S2.2ClH/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54;;/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64);2*1H/t43-,44-;;/m0../s1", "smiles": "CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.Cl.Cl"}, {"compound_id": 3441661, "pref_name": "S-8-(1,3-DIOXOISOINDOLIN-2-YL)OCTYL O,O-DIETHYL PHOSPHOROTHIOATE", "inchikey": "LBUJBVTUEAMMBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30NO5PS/c1-3-25-27(24,26-4-2)28-16-12-8-6-5-7-11-15-21-19(22)17-13-9-10-14-18(17)20(21)23/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3", "smiles": "CCOP(=O)(OCC)SCCCCCCCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3449373, "pref_name": "METHYLVINYL KETONE CYANOHYDRIN", "inchikey": "LSPINEDXJRUDKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO/c1-3-5(2,7)4-6/h3,7H,1H2,2H3", "smiles": "CC(O)(C=C)C#N"}, {"compound_id": 3214092, "pref_name": "METHYL 3\u00df-HYDROXY-20-OXO-30-NORLUPAN-28-OATE", "inchikey": "ZHIVKEAQDLRABF-FZFNOLFKSA-N", "inchi": "InChI=1/C30H48O4/c1-18(31)19-10-15-30(25(33)34-7)17-16-28(5)20(24(19)30)8-9-22-27(4)13-12-23(32)26(2,3)21(27)11-14-29(22,28)6/h19-24,32H,8-17H2,1-7H3", "smiles": "O=C(OC)C12CCC(C(=O)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1"}, {"compound_id": 3206762, "pref_name": "C.I. PIGMENT RED 38", "inchikey": "PLYDMIIYRWUYBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H28Cl2N8O6/c1-3-51-35(49)31-29(33(47)45(43-31)23-11-7-5-8-12-23)41-39-27-17-15-21(19-25(27)37)22-16-18-28(26(38)20-22)40-42-30-32(36(50)52-4-2)44-46(34(30)48)24-13-9-6-10-14-24/h5-20,29-30H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1=NN(C(=O)C1N=Nc1ccc(cc1Cl)-c1ccc(N=NC2C(=O)N(N=C2C(=O)OCC)c2ccccc2)c(Cl)c1)c1ccccc1"}, {"compound_id": 3450639, "pref_name": "OLEAN-12-ENE-28-CARBOXY-3BETA-OCTADECANOATE", "inchikey": "LSPZCECPMNFJAU-JKDGLHIPSA-N", "inchi": "InChI=1S/C48H82O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-41(49)52-40-28-29-45(6)38(44(40,4)5)27-30-47(8)39(45)26-25-36-37-35-43(2,3)31-33-48(37,42(50)51)34-32-46(36,47)7/h25,37-40H,9-24,26-35H2,1-8H3,(H,50,51)/t37-,38-,39+,40-,45-,46+,47+,48-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]34C)C(=O)O)C1(C)C"}, {"compound_id": 3440619, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-6-(4-METHYLPHENYL)-2-(4-CHLOROPHENYL)-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "QIFDWZDUGGCOBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C61H50Cl2F2N6O2S2/c1-36-5-23-46(24-6-36)68-58-56(54(40-11-19-44(64)20-12-40)70(66-58)48-27-15-42(62)16-28-48)74-60(68)50-34-38(9-31-52(50)72-3)33-39-10-32-53(73-4)51(35-39)61-69(47-25-7-37(2)8-26-47)59-57(75-61)55(41-13-21-45(65)22-14-41)71(67-59)49-29-17-43(63)18-30-49/h5-32,34-35,54-57,60-61H,33H2,1-4H3", "smiles": "COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(N=C4N3c5ccc(C)cc5)c6ccc(Cl)cc6)c7ccc(F)cc7)cc1C8SC9C(N(N=C9N8c%10ccc(C)cc%10)c%11ccc(Cl)cc%11)c%12ccc(F)cc%12"}, {"compound_id": 3232723, "pref_name": "4-[3-(PERFLUOROBUTYL)-1-PROPYLOXY]BENZYL\u00c2\u00a0ALCOHOL", "inchikey": "FVFREHJGVAWXEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13F9O2/c15-11(16,12(17,18)13(19,20)14(21,22)23)6-1-7-25-10-4-2-9(8-24)3-5-10/h2-5,24H,1,6-8H2", "smiles": "OCC1=CC=C(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3122862, "pref_name": "TAURURSODIOL", "inchikey": "BHTRKEVKTKCXOH-LBSADWJPSA-N", "inchi": "InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1", "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3447428, "pref_name": "(E/Z)-SOXAZOL-3-YL(2-PHENOXYPHENYL)METHANONE O-METHYL OXIME", "inchikey": "ZGQXXWDICOMABG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O3/c1-20-19-17(15-11-12-21-18-15)14-9-5-6-10-16(14)22-13-7-3-2-4-8-13/h2-12H,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2Oc3ccccc3"}, {"compound_id": 3215437, "pref_name": "5\u00df,6\u00df-EPOXY-3\u00df-HYDROXYPREGNAN-20-ONE", "inchikey": "QLULPRPVLIPVFS-HUPPADNKSA-N", "inchi": "InChI=1/C21H32O3/c1-12(22)15-4-5-16-14-10-18-21(24-18)11-13(23)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3", "smiles": "O=C(C)C1CCC2C3CC4OC54CC(O)CCC5(C)C3CCC12C"}, {"compound_id": 3437399, "pref_name": "2-(8-CHLORO-3-(4-METHYLBENZYLIDENE)-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "MECNPCKTUDOWPN-NTEUORMPSA-N", "inchi": "InChI=1S/C19H16ClNO3/c1-12-5-7-13(8-6-12)9-14-10-21(11-17(22)23)18-15(19(14)24)3-2-4-16(18)20/h2-9H,10-11H2,1H3,(H,22,23)/b14-9+", "smiles": "Cc1ccc(\\C=C\\2/CN(CC(=O)O)c3c(Cl)cccc3C2=O)cc1"}, {"compound_id": 3432249, "pref_name": "SPARTIOIDINE", "inchikey": "FCEVNJIUIMLVML-ARDNGTNNSA-N", "inchi": "InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-/m1/s1", "smiles": "C\\C=C\\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23"}, {"compound_id": 3257357, "pref_name": "4-CHLORO-2,6-DIMETHOXYPYRIMIDINE", "inchikey": "JHNRTJRDRWKAIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3", "smiles": "COc1nc(OC)nc(Cl)c1"}, {"compound_id": 3252672, "pref_name": "SODIUM DINONYL PHOSPHATE", "inchikey": "KECOWKBVYCBTPB-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H39O4P/c1-3-5-7-9-11-13-15-17-21-23(19,20)22-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3,(H,19,20)", "smiles": "[Na+].CCCCCCCCCOP(=O)([O-])OCCCCCCCCC"}, {"compound_id": 3452321, "pref_name": "2-(2-((4-METHOXYBENZYLIDENE)HYDRAZONO)-3-P-TOLYL-2,3-DIHYDROTHIAZOL-4-YL)BENZENE-1,4-DIOL", "inchikey": "VYGGFXWEUBRBQQ-HLMATHERSA-N", "inchi": "InChI=1S/C24H21N3O3S/c1-16-3-7-18(8-4-16)27-22(21-13-19(28)9-12-23(21)29)15-31-24(27)26-25-14-17-5-10-20(30-2)11-6-17/h3-15,28-29H,1-2H3/b25-14+,26-24-", "smiles": "COc1ccc(\\C=N\\N=C\\2/SC=C(N2c3ccc(C)cc3)c4cc(O)ccc4O)cc1"}, {"compound_id": 3432106, "pref_name": "SID14733768 ", "inchikey": "JPPUUZHXXFEOQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O/c1-10-7-13-12(14(19)8-10)9-16-15(18-13)17-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,16,17,18)", "smiles": "CC1CC(=O)c2cnc(Nc3ccccc3)nc2C1"}, {"compound_id": 3244311, "pref_name": "1-(HYDROXYMETHYL)-5-OXO-L-PROLINE", "inchikey": "ADXZNWSXVJABKX-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H9NO4/c8-3-7-4(6(10)11)1-2-5(7)9/h4,8H,1-3H2,(H,10,11)/t4-/m0/s1", "smiles": "OCN1[C@@H](CCC1=O)C(=O)O"}, {"compound_id": 2320211, "pref_name": "RIVENPROST", "inchikey": "FBQUXLIJKPWCAO-AZIFJQEOSA-N", "inchi": "InChI=1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3/b9-8+/t19-,20-,21-,22-/m1/s1", "smiles": "COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC)c1"}, {"compound_id": 3238936, "pref_name": "ACETAMIDE, 2-(4-CHLORO-2-METHYLPHENOXY)-N-METHOXY-", "inchikey": "ASRSBXRMOCLKQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO3/c1-7-5-8(11)3-4-9(7)15-6-10(13)12-14-2/h3-5H,6H2,1-2H3,(H,12,13)", "smiles": "CONC(=O)COc1ccc(Cl)cc1C"}, {"compound_id": 3257349, "pref_name": "ETHYL 2-BENZYLIDENEBUTYRATE", "inchikey": "CMDBGQQPIQOIAK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3", "smiles": "O=C(OCC)C(=CC=1C=CC=CC1)CC"}, {"compound_id": 3228362, "pref_name": "2-(3-CHLOROPHENYLTHIO)BENZOIC ACID", "inchikey": "JEJVFFQDODZHIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO2S/c14-9-4-3-5-10(8-9)17-12-7-2-1-6-11(12)13(15)16/h1-8H,(H,15,16)", "smiles": "OC(=O)c1c(Sc2cc(Cl)ccc2)cccc1"}, {"compound_id": 3209749, "pref_name": "DERAMCICLANE", "inchikey": "QOBGWWQAMAPULA-RLLQIKCJSA-N", "inchi": "InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3/t17-,19-,20+/m1/s1", "smiles": "CN(C)CCO[C@]1(c2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C"}, {"compound_id": 3211339, "pref_name": "4,5-DIAMINO-1,8-DIHYDROXY-2,7-BIS(2-METHYLPROPYL)ANTHRAQUINONE", "inchikey": "CZJZMSRDRZJNSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-9(2)5-11-7-13(23)15-17(19(11)25)22(28)18-16(21(15)27)14(24)8-12(20(18)26)6-10(3)4/h7-10,25-26H,5-6,23-24H2,1-4H3", "smiles": "CC(C)Cc1cc(N)c2C(=O)c3c(c(O)c(CC(C)C)cc3N)C(=O)c2c1O"}, {"compound_id": 3206880, "pref_name": "PROPANE, 1,3-DICHLORO-1,1,2,3,3-PENTAFLUORO-", "inchikey": "IDGBOLGHJQQORA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl2F5/c4-2(7,8)1(6)3(5,9)10/h1H", "smiles": "FC(C(F)(F)Cl)C(F)(F)Cl"}, {"compound_id": 3227335, "pref_name": "MUSK KETONE", "inchikey": "WXCMHFPAUCOJIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3", "smiles": "CC(=O)c1c(C)c(c(c(c1C)N(=O)=O)C(C)(C)C)N(=O)=O"}, {"compound_id": 3453876, "pref_name": "(2R,3R,3AS,7AR)-3-HYDROXY-2-PHENYL-3,3A-DIHYDRO-2H-FURO[3,2-B]PYRAN-5(7AH)-ONE", "inchikey": "ZKIRVBNLJKGIEM-OJAKKHQRSA-N", "inchi": "InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11-,12-,13-/m1/s1", "smiles": "O[C@H]1[C@@H]2OC(=O)C=C[C@H]2O[C@@H]1c3ccccc3"}, {"compound_id": 3225593, "pref_name": "2-[ACETYL(4-DODECYLPHENYL)AMINO]-4-[[4-METHOXY-3-[[3-(4-METHOXYPHENYL)-1,3-DIOXOPROPYL]AMINO]PHENYL]AMINO]-4-OXOBUTYRIC ACID", "inchikey": "JNRIODYOJBONQO-UHFFFAOYSA-N", "inchi": "InChI=1/C41H53N3O8/c1-5-6-7-8-9-10-11-12-13-14-15-30-16-21-33(22-17-30)44(29(2)45)36(41(49)50)27-39(47)42-32-20-25-38(52-4)35(26-32)43-40(48)28-37(46)31-18-23-34(51-3)24-19-31/h16-26,36H,5-15,27-28H2,1-4H3,(H,42,47)(H,43,48)(H,49,50)", "smiles": "O=C(O)C(N(C(=O)C)C1=CC=C(C=C1)CCCCCCCCCCCC)CC(=O)NC2=CC=C(OC)C(=C2)NC(=O)CC(=O)C3=CC=C(OC)C=C3"}, {"compound_id": 3261758, "pref_name": "(5-HYDROXY-4-(HYDROXYMETHYL)-6-METHYL-3-PYRIDYL)METHYL NICOTINATE", "inchikey": "LOZUXFQXMUUIGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O4/c1-9-13(18)12(7-17)11(6-16-9)8-20-14(19)10-3-2-4-15-5-10/h2-6,17-18H,7-8H2,1H3", "smiles": "Cc1ncc(COC(=O)c2cnccc2)c(CO)c1O"}, {"compound_id": 3247187, "pref_name": "DIETHYL PHENETHYLPHOSPHORAMIDATE", "inchikey": "IPWJEGXXRLKMND-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20NO3P/c1-3-15-17(14,16-4-2)13-11-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,13,14)", "smiles": "CCOP(=O)(NCCc1ccccc1)OCC"}, {"compound_id": 3201932, "pref_name": "CARBONOCHLORIDIC ACID, 4-NITROPHENYL ESTER", "inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO4/c8-7(10)13-6-3-1-5(2-4-6)9(11)12/h1-4H", "smiles": "[O-][N+](=O)c1ccc(OC(=O)Cl)cc1"}, {"compound_id": 3212996, "pref_name": "BENZENESULFONAMIDE, 4,4'-OXYBIS-", "inchikey": "OODSXPZTBWKLTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O5S2/c13-20(15,16)11-5-1-9(2-6-11)19-10-3-7-12(8-4-10)21(14,17)18/h1-8H,(H2,13,15,16)(H2,14,17,18)", "smiles": "NS(=O)(=O)c1ccc(Oc2ccc(cc2)S(=O)(=O)N)cc1"}, {"compound_id": 3459383, "pref_name": "METHYL 11-(4-AMINOBUTYLAMINO)-5-METHYL-5H-INDOLO[2,3-B]QUINOLINE-9-CARBOXYLATE", "inchikey": "JPHFRVUXYGIDJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N4O2/c1-26-18-8-4-3-7-15(18)20(24-12-6-5-11-23)19-16-13-14(22(27)28-2)9-10-17(16)25-21(19)26/h3-4,7-10,13,16-17,24H,5-6,11-12,23H2,1-2H3", "smiles": "COC(=O)C1=CC2C(C=C1)N=C3N(C)c4ccccc4C(=C23)NCCCCN"}, {"compound_id": 3259813, "pref_name": "COPPER(II) TRIFLATE", "inchikey": "SBTSVTLGWRLWOD-UHFFFAOYSA-L", "inchi": "InChI=1S/2CHF3O3S.Cu/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);/q;;+2/p-2", "smiles": "FC(F)(F)S(=O)(=O)O[Cu]OS(=O)(=O)C(F)(F)F"}, {"compound_id": 3246787, "pref_name": "A-ETHYL 3-CARBOXY-1-METHYL-1H-PYRROLE-2-ACETATE", "inchikey": "HQCUOCQRUZTACV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4/c1-2-4-11-5-3-7(10(14)15)8(11)6-9(12)13/h3,5H,2,4,6H2,1H3,(H,12,13)(H,14,15)", "smiles": "CCCn1ccc(C(O)=O)c1CC([O-])=O"}, {"compound_id": 3237840, "pref_name": "CIS-1-(4-FLUOROPHENYL)-4-[1-(4-FLUOROPHENYL)-4-OXO-1,3,8-TRIAZASPIRO[4.5]DEC-8-YL]CYCLOHEXANECARBONITRILE", "inchikey": "OHTWIVZURSJMBO-RZFKFIIISA-N", "inchi": "InChI=1/C26H28F2N4O/c27-20-3-1-19(2-4-20)25(17-29)11-9-22(10-12-25)31-15-13-26(14-16-31)24(33)30-18-32(26)23-7-5-21(28)6-8-23/h1-8,22H,9-16,18H2,(H,30,33)", "smiles": "N#CC1(C2=CC=C(F)C=C2)CCC(N3CCC4(C(=O)NCN4C5=CC=C(F)C=C5)CC3)CC1"}, {"compound_id": 2127846, "pref_name": "PIPERAQUINE PHOSPHATE", "inchikey": "KATNPMSTHHZOTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32Cl2N6.H3O4P/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29;1-5(2,3)4/h2-9,20-21H,1,10-19H2;(H3,1,2,3,4)", "smiles": "Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1.O=P(O)(O)O"}, {"compound_id": 3227802, "pref_name": "2-BROMO-1,2-DIPHENYLETHAN-1-ONE", "inchikey": "ZFFBIQMNKOJDJE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11BrO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13H", "smiles": "O=C(C=1C=CC=CC1)C(Br)C=2C=CC=CC2"}, {"compound_id": 3209475, "pref_name": "C16 AMPHOACETATES", "inchikey": "WCGFEPMVEIBEJT-UHFFFAOYSA-O", "inchi": "InChI=1S/C23H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-24-17-18-25(22,19-20-26)21-23(27)28/h26H,2-21H2,1H3/p+1", "smiles": "OCC[N+]1(CC(O)=O)CCN=C1CCCCCCCCCCCCCCCC"}, {"compound_id": 3449871, "pref_name": "N,4,6-TRIMETHYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "KLYWBZSVXSWURG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N4/c1-4-8-5(2)10-6(7-3)9-4/h1-3H3,(H,7,8,9,10)", "smiles": "CNc1nc(C)nc(C)n1"}, {"compound_id": 3441562, "pref_name": "(4R,5AR,9AS)-9,9C-DIMETHYL-2A,3,4,5,5A,6,9B,9C-OCTAHYDRO-1,7-DIOXA-CYCLOPENTA[D]ACENAPHTHYLEN-2-ONE", "inchikey": "KTALFCIOJDCGJF-NRWDQBFYSA-N", "inchi": "InChI=1S/C15H18O3/c1-8-7-17-11-6-9-4-3-5-10-14(16)18-13(12(8)11)15(9,10)2/h7,9-10,13H,3-6H2,1-2H3/t9-,10-,13+,15+/m1/s1", "smiles": "Cc1coc2C[C@H]3CCC[C@@H]4C(=O)O[C@@H](c12)[C@@]34C"}, {"compound_id": 3236029, "pref_name": "INDAN, 1-METHOXY-", "inchikey": "OOXOWBLOFXAPBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-11-10-7-6-8-4-2-3-5-9(8)10/h2-5,10H,6-7H2,1H3", "smiles": "COC1CCc2ccccc12"}, {"compound_id": 3196946, "pref_name": "HEXANOYL CHLORIDE", "inchikey": "YWGHUJQYGPDNKT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11ClO/c1-2-3-4-5-6(7)8/h2-5H2,1H3", "smiles": "O=C(Cl)CCCCC"}, {"compound_id": 3230477, "pref_name": "3-ETHYL-2-METHYLPYRAZINE", "inchikey": "LNIMMWYNSBZESE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3", "smiles": "CCc1nccnc1C"}, {"compound_id": 3448034, "pref_name": "PALMATRUBINE", "inchikey": "DFUDAUWKWTTXFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO4.ClH/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22;/h4-5,8-11H,6-7H2,1-3H3;1H", "smiles": "[Cl-].COc1ccc2cc3c4cc(OC)c(OC)cc4CC[n+]3cc2c1O"}, {"compound_id": 3432893, "pref_name": "4-(4-METHOXYBENZYLIDENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE ", "inchikey": "ZGXWYJRISPAZPS-DEDYPNTBSA-N", "inchi": "InChI=1S/C19H19N3O2/c1-14-18(20-13-15-9-11-17(24-3)12-10-15)19(23)22(21(14)2)16-7-5-4-6-8-16/h4-13H,1-3H3/b20-13+", "smiles": "COc1ccc(\\C=N\\C2=C(C)N(C)N(C2=O)c3ccccc3)cc1"}, {"compound_id": 3206419, "pref_name": "BENZOIC ACID, 4-BUTYL-", "inchikey": "JFKUBRAOUZEZSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)", "smiles": "CCCCc1ccc(cc1)C(=O)[O-]"}, {"compound_id": 3449990, "pref_name": "N,N-DIMETHYL-4-(4-TERT-BUTYLPHENOXY)BENZAMIDE", "inchikey": "VLUVBGTUZSNYDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO2/c1-19(2,3)15-8-12-17(13-9-15)22-16-10-6-14(7-11-16)18(21)20(4)5/h6-13H,1-5H3", "smiles": "CN(C)C(=O)c1ccc(Oc2ccc(cc2)C(C)(C)C)cc1"}, {"compound_id": 3198311, "pref_name": "CEFAPAROLE", "inchikey": "SBUCDZYLTRYMFG-PBFPGSCMSA-N", "inchi": "InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12-,13-,17-/m1/s1", "smiles": "CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=C(C=C4)O)N)SC2)C(=O)O"}, {"compound_id": 3233741, "pref_name": "1,3,5-TRIISOPROPYLBENZENE", "inchikey": "VUMCUSHVMYIRMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h7-12H,1-6H3", "smiles": "CC(C)c1cc(cc(c1)C(C)C)C(C)C"}, {"compound_id": 3226416, "pref_name": "2-HYDROXYETHYL METHACRYLATE PHOSPHATE", "inchikey": "SEILKFZTLVMHRR-UHFFFAOYSA-L", "inchi": "InChI=1S/C6H10O3.H3O4P/c1-5(2)6(8)9-4-3-7;1-5(2,3)4/h7H,1,3-4H2,2H3;(H3,1,2,3,4)", "smiles": "CC(=C)C(=O)OCCOP(=O)([O-])[O-]"}, {"compound_id": 2319254, "pref_name": "VILANTEROL TRIFENATATE", "inchikey": "KLOLZALDXGTNQE-JIDHJSLPSA-N", "inchi": "InChI=1S/C24H33Cl2NO5.C20H16O2/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28;21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-9,14,24,27-30H,1-4,10-13,15-17H2;1-15H,(H,21,22)/t24-;/m0./s1", "smiles": "O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O"}, {"compound_id": 3199604, "pref_name": "ISOCHORISMIC ACID | 22642-82-6", "inchikey": "NTGWPRCCOQCMGE-YUMQZZPRSA-N", "inchi": "InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1", "smiles": "C=C(O[C@H]1C=CC=C(C(=O)O)[C@@H]1O)C(=O)O"}, {"compound_id": 3239057, "pref_name": "1-S-[2-(4-OXIDO-1H-INDOL-3-YL)-N-(SULFOOXY)ETHANIMIDOYL]-1-THIOHEXOPYRANOSE (4- HYDROXYGLUCOBRASSICIN)", "inchikey": "CSMYCLLHRFFFLG-IRHMCKRBSA-N", "inchi": "InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/t10-,13-,14+,15-,16+/m1/s1", "smiles": "C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O"}, {"compound_id": 3194146, "pref_name": "2,2'-METHYLENEBIS(4,6-DI-TERT-BUTYL-M-CRESOL)", "inchikey": "HJZQRZCQTNIROB-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H48O2/c1-18-20(26(32)24(30(9,10)11)16-22(18)28(3,4)5)15-21-19(2)23(29(6,7)8)17-25(27(21)33)31(12,13)14/h16-17,32-33H,15H2,1-14H3", "smiles": "Cc1c(Cc2c(O)c(cc(c2C)C(C)(C)C)C(C)(C)C)c(O)c(cc1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3241243, "pref_name": "4-(((7-HYDROXY-1-NAPHTHYL)AMINO)ACETYL)MORPHOLINE", "inchikey": "SALMMXBIIDVDTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O3/c19-13-5-4-12-2-1-3-15(14(12)10-13)17-11-16(20)18-6-8-21-9-7-18/h1-5,10,17,19H,6-9,11H2", "smiles": "Oc1cc2c(cccc2NCC(=O)N2CCOCC2)cc1"}, {"compound_id": 3248059, "pref_name": "4-CARBOXY-9-ACRIDANONE", "inchikey": "BATAOFZEDHPRTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1cccc2c1[nH]c1ccccc1c2=O"}, {"compound_id": 2323930, "pref_name": "LANIFIBRANOR", "inchikey": "OQDQIFQRNZIEEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)", "smiles": "O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1"}, {"compound_id": 3229674, "pref_name": "6-METHYL-5-NITROURACIL", "inchikey": "LIVYMRJSNFHYEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)", "smiles": "Cc1c(c(=O)[nH]c(=O)[nH]1)[N+](=O)[O-]"}, {"compound_id": 3259398, "pref_name": "OLEIC ACID DIETHANOLAMIDE", "inchikey": "LPMBTLLQQJBUOO-KTKRTIGZSA-N", "inchi": "InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h9-10,24-25H,2-8,11-21H2,1H3/b10-9-", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO"}, {"compound_id": 3203731, "pref_name": "4-CHLOROPYRIDINE", "inchikey": "PVMNPAUTCMBOMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClN/c6-5-1-3-7-4-2-5/h1-4H", "smiles": "Clc1ccncc1"}, {"compound_id": 3251536, "pref_name": "1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID, 5-AMINO-", "inchikey": "MVRGLMCHDCMPKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N4O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H3,4,5,6,7)", "smiles": "Nc1n[nH]c(n1)C(=O)O"}, {"compound_id": 3224931, "pref_name": "PHENOL, 4-(2,4-DICHLOROPHENOXY)-", "inchikey": "DPRSKCAGYLXDCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O2/c13-8-1-6-12(11(14)7-8)16-10-4-2-9(15)3-5-10/h1-7,15H", "smiles": "Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3207093, "pref_name": "ALPHA-IONONE", "inchikey": "UZFLPKAIBPNNCA-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+", "smiles": "CC(=O)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3224760, "pref_name": "TRIBROMO(2-BROMOETHYL)BENZENE", "inchikey": "MEKQOTKEKRIAOX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6Br4/c9-4-3-5-1-2-6(10)8(12)7(5)11/h1-2H,3-4H2", "smiles": "BrC1=CC=C(C(Br)=C1Br)CCBr"}, {"compound_id": 3449957, "pref_name": "3-(4''-CHLOROPHENYL)-5-P-TOLYLISOXAZOLE", "inchikey": "BWVXXWUEXQWTDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNO/c1-11-2-4-13(5-3-11)16-10-15(18-19-16)12-6-8-14(17)9-7-12/h2-10H,1H3", "smiles": "Cc1ccc(cc1)c2onc(c2)c3ccc(Cl)cc3"}, {"compound_id": 3444665, "pref_name": "3-[(2-ACETYLANILINO)METHYLIDENE]-8-METHYL-2H-PYRIDO[1,2-A]-PYRIMIDINE-2,4-DIONE", "inchikey": "MAYONRGNNDSJAV-GXDHUFHOSA-N", "inchi": "InChI=1S/C18H15N3O3/c1-11-7-8-21-16(9-11)20-17(23)14(18(21)24)10-19-15-6-4-3-5-13(15)12(2)22/h3-10,19H,1-2H3/b14-10+", "smiles": "CC(=O)c1ccccc1N\\C=C\\2/C(=O)N=C3C=C(C)C=CN3C2=O"}, {"compound_id": 3198188, "pref_name": "BIS(HYDROXYETHYL) TEREPHTHALATE", "inchikey": "QPKOBORKPHRBPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2", "smiles": "OCCOC(=O)c1ccc(cc1)C(=O)OCCO"}, {"compound_id": 3213526, "pref_name": "4,6-O-ETHYLIDENE-A-D-GLUCOSE", "inchikey": "VZPBLPQAMPVTFO-NKWOADHPSA-N", "inchi": "InChI=1/C8H14O6/c1-3-12-2-4-7(13-3)5(9)6(10)8(11)14-4/h3-11H,2H2,1H3", "smiles": "OC1OC2COC(OC2C(O)C1O)C"}, {"compound_id": 3234851, "pref_name": "CIANOPRAMINE", "inchikey": "LQXYCDLHSKICDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3/c1-22(2)12-5-13-23-19-7-4-3-6-17(19)10-11-18-9-8-16(15-21)14-20(18)23/h3-4,6-9,14H,5,10-13H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2CCc3ccc(cc13)C#N"}, {"compound_id": 3449994, "pref_name": "4-HYDROXY-3-MESITYL-1-((2-METHOXYETHOXY)METHOXY)-5,5-DIMETHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "PCEQTJJYSZPRCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO5/c1-12-9-13(2)15(14(3)10-12)16-17(21)19(4,5)20(18(16)22)25-11-24-8-7-23-6/h9-10,21H,7-8,11H2,1-6H3", "smiles": "COCCOCON1C(=O)C(=C(O)C1(C)C)c2c(C)cc(C)cc2C"}, {"compound_id": 3238060, "pref_name": "ETHYL 5-HEXENOATE", "inchikey": "RJLJOXJZWMGEFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h3H,1,4-7H2,2H3", "smiles": "CCOC(=O)CCCC=C"}, {"compound_id": 3214163, "pref_name": "VENLAFAXINE MET 18 -469", "inchikey": "SABNRCDKRZPCPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H35NO9/c1-24(2)12-16(13-6-8-14(31-3)9-7-13)23(30)10-4-5-15(11-23)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h6-9,15-20,22,25-27,30H,4-5,10-12H2,1-3H3,(H,28,29)", "smiles": "OC1(CC(OC3OC(C(O)=O)C(O)C(O)C3O)CCC1)C(CN(C)C)c2ccc(OC)cc2"}, {"compound_id": 2127535, "pref_name": "NICERGOLINE", "inchikey": "YSEXMKHXIOCEJA-FVFQAYNVSA-N", "inchi": "InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1", "smiles": "CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13"}, {"compound_id": 3254899, "pref_name": "1-(CHLOROPHENYLMETHYL)-4-FLUOROBENZENE", "inchikey": "GNFODANOHXAUPE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10ClF/c14-13(10-4-2-1-3-5-10)11-6-8-12(15)9-7-11/h1-9,13H", "smiles": "FC1=CC=C(C=C1)C(Cl)C=2C=CC=CC2"}, {"compound_id": 3232576, "pref_name": "BROMFENVINPHOS", "inchikey": "ORDKAVSHIKNMAN-XYOKQWHBSA-N", "inchi": "InChI=1S/C12H14BrCl2O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+", "smiles": "CCOP(=O)(OCC)OC(=CBr)c1ccc(Cl)cc1Cl"}, {"compound_id": 2320969, "pref_name": "IODOL", "inchikey": "VJOVAKSZILJDBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HI4N/c5-1-2(6)4(8)9-3(1)7/h9H", "smiles": "Ic1[nH]c(I)c(I)c1I"}, {"compound_id": 3426915, "pref_name": "MORIN", "inchikey": "YXOLAZRVSSWPPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H", "smiles": "OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3O"}, {"compound_id": 3249531, "pref_name": "5-FLUORO-2-METHYLINDAN-1-ONE", "inchikey": "HMJXQEIMQBPTHN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9FO/c1-6-4-7-5-8(11)2-3-9(7)10(6)12/h2-3,5-6H,4H2,1H3", "smiles": "O=C1C2=CC=C(F)C=C2CC1C"}, {"compound_id": 3206949, "pref_name": "2-(3-TERT-BUTYL-4-HYDROXYPHENOXY)-N-[4-CHLORO-3-[[4-[(3,4-DIMETHOXYPHENYL)AZO]-4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]MYRISTAMIDE", "inchikey": "XCUBBBXGENOKTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C47H56Cl4N6O6/c1-7-8-9-10-11-12-13-14-15-16-17-40(63-32-20-22-38(58)33(28-32)47(2,3)4)45(59)52-30-18-21-34(49)37(26-30)53-44-42(55-54-31-19-23-39(61-5)41(27-31)62-6)46(60)57(56-44)43-35(50)24-29(48)25-36(43)51/h18-28,40,42,58H,7-17H2,1-6H3,(H,52,59)(H,53,56)", "smiles": "O=C(NC1=CC=C(Cl)C(=C1)NC2=NN(C(=O)C2N=NC3=CC=C(OC)C(OC)=C3)C=4C(Cl)=CC(Cl)=CC4Cl)C(OC5=CC=C(O)C(=C5)C(C)(C)C)CCCCCCCCCCCC"}, {"compound_id": 3428119, "pref_name": "REL-SOLAMIN", "inchikey": "RBSBTRALZZSVBA-OTUMHNDOSA-N", "inchi": "InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34+/m0/s1", "smiles": "CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC2=C[C@H](C)OC2=O"}, {"compound_id": 2126396, "pref_name": "DAPOXETINE HYDROCHLORIDE", "inchikey": "IHWDIQRWYNMKFM-BDQAORGHSA-N", "inchi": "InChI=1S/C21H23NO.ClH/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;/h3-14,20H,15-16H2,1-2H3;1H/t20-;/m0./s1", "smiles": "CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.Cl"}, {"compound_id": 3455024, "pref_name": "8-(2,6-DIETHYNYL-4-METHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "DHOPOUGGVCHCPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h1-2,10-11,16H,6-9H2,3H3", "smiles": "Cc1cc(C#C)c(C2C(=O)N3CCOCCN3C2=O)c(c1)C#C"}, {"compound_id": 3207398, "pref_name": "3-BUTYL-2-PHENYLPYRIDINE", "inchikey": "LHANIEZCHUJHPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N/c1-2-3-8-13-11-7-12-16-15(13)14-9-5-4-6-10-14/h4-7,9-12H,2-3,8H2,1H3", "smiles": "CCCCc1cccnc1c1ccccc1"}, {"compound_id": 3255759, "pref_name": "(BROMOMETHYL)TRIPHENYLPHOSPHONIUM BROMIDE", "inchikey": "YFTMLUSIDVFTKU-UHFFFAOYSA-M", "inchi": "InChI=1/C19H17BrP.BrH/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H,16H2;1H/q+1;/p-1", "smiles": "[Br-].BrC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3202400, "pref_name": "ARENOBUFAGIN", "inchikey": "JGDCRWYOMWSTFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3", "smiles": "CC12C(CCC1(O)C1CCC3CC(O)CCC3(C)C1C(O)C2=O)C1=COC(=O)C=C1"}, {"compound_id": 3240221, "pref_name": "BENZENE, 2-CHLORO-1-FLUORO-4-(TRIFLUOROMETHYL)-", "inchikey": "BKHVEYHSOXVAOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3ClF4/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H", "smiles": "Fc1ccc(cc1Cl)C(F)(F)F"}, {"compound_id": 3261968, "pref_name": "2-PYRROLIDINONE, 1-[3-(DIMETHYLAMINO)PROPYL]-", "inchikey": "VBRBLUHWCNINSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O/c1-10(2)6-4-8-11-7-3-5-9(11)12/h3-8H2,1-2H3", "smiles": "CN(C)CCCN1CCCC1=O"}, {"compound_id": 3193865, "pref_name": "GLYCERIDES, C16 TRI", "inchikey": "FBFWDBGUSMGXPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC"}, {"compound_id": 3214948, "pref_name": "ALLYL ACETOACETATE", "inchikey": "AXLMPTNTPOWPLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3", "smiles": "CC(=O)CC(=O)OCC=C"}, {"compound_id": 3460471, "pref_name": "9-METHYL-6-(1-METHYL-1H-TETRAZOL-5-YLTHIO)-9HPURINE", "inchikey": "CEIGFOBGZBMFEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N8S/c1-15-4-11-5-6(15)9-3-10-7(5)17-8-12-13-14-16(8)2/h3-4H,1-2H3", "smiles": "Cn1cnc2c(Sc3nnnn3C)ncnc12"}, {"compound_id": 3204609, "pref_name": "4Z-DECENYL ACETATE", "inchikey": "OVBJYGLPPVUWAV-FPLPWBNLSA-N", "smiles": "CCCCCC=CCCCOC(=O)C"}, {"compound_id": 3254385, "pref_name": "5-CHLORO-2,3-DIHYDRO-2-OXOBENZOXAZOLE-6-SULPHONAMIDE", "inchikey": "WWLSMOPMWRIXJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2O4S/c8-3-1-4-5(14-7(11)10-4)2-6(3)15(9,12)13/h1-2H,(H,10,11)(H2,9,12,13)", "smiles": "NS(=O)(=O)c1cc2c([nH]c(=O)o2)cc1Cl"}, {"compound_id": 3255851, "pref_name": "SULBENTINE", "inchikey": "QFVAWNPSRQWSDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2", "smiles": "S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1"}, {"compound_id": 3230949, "pref_name": "ETHYL L-PROLINATE HYDROCHLORIDE", "inchikey": "DUJGQVVONTYHLT-RGMNGODLSA-N", "inchi": "InChI=1S/C7H13NO2/c1-2-10-7(9)6-4-3-5-8-6/h6,8H,2-5H2,1H3/t6-/m0/s1", "smiles": "Cl.CCOC(=O)C1CCCN1"}, {"compound_id": 3249474, "pref_name": "PENTYL 2-METHYLISOCROTONATE", "inchikey": "XJWDRSSGOHXOLQ-UITAMQMPSA-N", "inchi": "InChI=1/C10H18O2/c1-4-6-7-8-12-10(11)9(3)5-2/h5H,4,6-8H2,1-3H3", "smiles": "O=C(OCCCCC)C(=CC)C"}, {"compound_id": 3235236, "pref_name": "KENTSIN", "inchikey": "OTAMFXXAGYBAQL-YXMSTPNBSA-N", "inchi": "InChI=1S/C21H40N8O6/c1-12(30)16(23)19(33)29-11-5-8-15(29)18(32)27-13(7-4-10-26-21(24)25)17(31)28-14(20(34)35)6-2-3-9-22/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1", "smiles": "C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(O)=O"}, {"compound_id": 3456637, "pref_name": "(Z)-2-(CIS-1,2,3,4,5,6-HEXAHYDROPHTHALIMIDO)-2-BUTENOIC ACID", "inchikey": "VJROZJSYZROTHM-CCERLFKGSA-N", "inchi": "InChI=1S/C12H15NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h2,7-8H,3-6H2,1H3,(H,16,17)/b9-2-/t7-,8+", "smiles": "C\\C=C(/N1C(=O)[C@@H]2CCCC[C@@H]2C1=O)\\C(=O)O"}, {"compound_id": 3199650, "pref_name": "2-BUTENEDIAMIDE, N1,N4-BIS(2,4,6-TRIBROMOPHENYL)-, (2E)-", "inchikey": "IJUNKLAVMFKPCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Br6N2O2/c17-7-3-9(19)15(10(20)4-7)23-13(25)1-2-14(26)24-16-11(21)5-8(18)6-12(16)22/h1-6H,(H,23,25)(H,24,26)", "smiles": "Brc1cc(Br)c(NC(=O)C=CC(=O)Nc2c(Br)cc(Br)cc2Br)c(Br)c1"}, {"compound_id": 2318601, "pref_name": "SOFINICLINE", "inchikey": "MBQYQLWSBRANKQ-IMTBSYHQSA-N", "inchi": "InChI=1S/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/t6-,9+/m0/s1", "smiles": "Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl"}, {"compound_id": 3252285, "pref_name": "CARD-20(22)-ENOLIDE, 3-[(O-3,4-DI-O-ACETYL-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL-(1?4)-O-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL-(1?4)-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL)OXY]-12,14-DIHYDROXY-, (3\u00df,5\u00df,12\u00df)-", "inchikey": "UCCIYTMCUCXLKQ-CMNGGXECSA-N", "inchi": "InChI=1S/C45H68O16/c1-21-40(52)32(48)17-38(54-21)59-42-23(3)56-39(19-34(42)50)60-41-22(2)55-37(18-33(41)49)58-28-10-12-43(6)27(15-28)8-9-30-31(43)16-35(57-24(4)46)44(7)29(26-14-36(51)53-20-26)11-13-45(30,44)61-25(5)47/h14,21-23,27-35,37-42,48-50,52H,8-13,15-20H2,1-7H3/t21-,22-,23-,27?,28+,29-,30?,31+,32+,33+,34+,35?,37+,38+,39+,40-,41-,42-,43+,44+,45+/m1/s1", "smiles": "C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)C(CCC6[C@@H]5CC(OC(C)=O)[C@]7(C)[C@H](CC[C@]67OC(C)=O)C8=CC(=O)OC8)C4"}, {"compound_id": 3202346, "pref_name": "4(1H)-QUINAZOLINONE, 2-[7-(DIETHYLAMINO)-2-OXO-2H-1-BENZOPYRAN-3-YL]-", "inchikey": "WFUSRMKEOWVDPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O3/c1-3-24(4-2)14-10-9-13-11-16(21(26)27-18(13)12-14)19-22-17-8-6-5-7-15(17)20(25)23-19/h5-12H,3-4H2,1-2H3,(H,22,23,25)", "smiles": "CCN(CC)c1ccc2cc(c(=O)oc2c1)c1nc2ccccc2c(=O)[nH]1"}, {"compound_id": 3207089, "pref_name": "N,N-DIETHYLBENZAMIDE", "inchikey": "JLNGEXDJAQASHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)c1ccccc1"}, {"compound_id": 3199407, "pref_name": "4,5-DIMETHYL-3-HYDROXY-2,5-DIHYDROFURAN-2-ONE", "inchikey": "UNYNVICDCJHOPO-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3/t4-/m0/s1", "smiles": "CC1OC(=O)C(=C1C)O"}, {"compound_id": 3242600, "pref_name": "3-HYDROXY-1,1-DIMETHYLBUTYL PEROXYNEODECANOATE", "inchikey": "MVELOSYXCOVILT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O4/c1-13(17)12-16(5,6)20-19-14(18)10-8-7-9-11-15(2,3)4/h13,17H,7-12H2,1-6H3", "smiles": "CC(O)CC(C)(C)OOC(=O)CCCCCC(C)(C)C"}, {"compound_id": 3447686, "pref_name": "CIS-2-(4-CHLOROBENZYL)-1-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-CYCLOHEXANOL", "inchikey": "OBVIGTMCDZMSKA-ZBFHGGJFSA-N", "inchi": "InChI=1S/C16H20ClN3O/c17-15-6-4-13(5-7-15)9-14-3-1-2-8-16(14,21)10-20-12-18-11-19-20/h4-7,11-12,14,21H,1-3,8-10H2/t14-,16+/m1/s1", "smiles": "O[C@]1(Cn2cncn2)CCCC[C@@H]1Cc3ccc(Cl)cc3"}, {"compound_id": 3196671, "pref_name": "TETRASODIUM 2,2'-[CARBONYLBIS[IMINO(1-HYDROXY-3-SULPHONATO-6,2-NAPHTHALENEDIYL)AZO-3,1-PHENYLENEIMINO]]BIS(2-OXOACETATE)", "inchikey": "QWFROOTVCVGUPI-UHFFFAOYSA-J", "inchi": "InChI=1/C37H26N8O15S2.4Na/c46-31-25-9-7-21(11-17(25)13-27(61(55,56)57)29(31)44-42-23-5-1-3-19(15-23)38-33(48)35(50)51)40-37(54)41-22-8-10-26-18(12-22)14-28(62(58,59)60)30(32(26)47)45-43-24-6-2-4-20(16-24)39-34(49)36(52)53;;;;/h1-16,46-47H,(H,38,48)(H,39,49)(H,50,51)(H,52,53)(H2,40,41,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C(=O)NC=1C=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC(=O)NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=CC(=C6)NC(=O)C(=O)[O-])C5O)S(=O)(=O)[O-])C1"}, {"compound_id": 2125849, "pref_name": "ARZOXIFENE", "inchikey": "MCGDSOGUHLTADD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3", "smiles": "COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1"}, {"compound_id": 3438440, "pref_name": "(E)-3-(2-BROMOPHENYL)-1-(4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "FYWATWHOBBZCDC-DHZHZOJOSA-N", "inchi": "InChI=1S/C16H13BrO2/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11H,1H3/b11-8+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccccc2Br"}, {"compound_id": 3235055, "pref_name": "8-HYDROXY-R-ACENOCOUMAROL", "inchikey": "SUHPKJKJROTWOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO7/c1-10(21)8-14(11-2-4-12(5-3-11)20(25)26)17-18(23)15-9-13(22)6-7-16(15)27-19(17)24/h2-7,9,14,22-23H,8H2,1H3", "smiles": "CC(=O)CC(c1ccc(cc1)N(=O)=O)c1c(c2cc(ccc2oc1=O)O)O"}, {"compound_id": 3261741, "pref_name": "N-(2,4-DINITROPHENYL)-L-ASPARTIC ACID", "inchikey": "VPBRVQFBZHIBPS-ZETCQYMHSA-N", "inchi": "InChI=1/C10H9N3O8/c14-9(15)4-7(10(16)17)11-6-2-1-5(12(18)19)3-8(6)13(20)21/h1-3,7,11H,4H2,(H,14,15)(H,16,17)", "smiles": "O=C(O)CC(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O"}, {"compound_id": 3452124, "pref_name": "4-{4-[1-ACETYL-5-(3,4-DIMETHOXY-PHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "VBOXWCDUYIGLTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25N3O5/c1-17(32)31-24(19-10-13-26(34-2)27(14-19)35-3)15-22(30-31)18-8-11-20(12-9-18)29-23-16-28(33)36-25-7-5-4-6-21(23)25/h4-14,16,24,29H,15H2,1-3H3", "smiles": "COc1ccc(cc1OC)C2CC(=NN2C(=O)C)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3224038, "pref_name": "P-FLUORO-A,A,A-TRICHLOROTOLUENE", "inchikey": "XOJYLEJZALFLLW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4Cl3F/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H", "smiles": "FC1=CC=C(C=C1)C(Cl)(Cl)Cl"}, {"compound_id": 3223063, "pref_name": "2-PENTANONE, 4-METHYL-4-(4-METHYLCYCLOHEXYL)-", "inchikey": "FIHXKZYLIWLRND-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c1-10-5-7-12(8-6-10)13(3,4)9-11(2)14/h10,12H,5-9H2,1-4H3/t10-,12+", "smiles": "CC1CCC(CC1)C(C)(C)CC(=O)C"}, {"compound_id": 3435914, "pref_name": "3-(FURAN-2-YL)-1-(2-HYDROXYPHENYL)-3-(PHENYLTHIO)PROPAN-1-ONE", "inchikey": "WIIBNDDOZAUNIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O3S/c20-16-10-5-4-9-15(16)17(21)13-19(18-11-6-12-22-18)23-14-7-2-1-3-8-14/h1-12,19-20H,13H2", "smiles": "Oc1ccccc1C(=O)CC(Sc2ccccc2)c3occc3"}, {"compound_id": 3235509, "pref_name": "3-NITROFLUORANTHENE", "inchikey": "PIHGQKMEAMSUNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H", "smiles": "[O-][N+](=O)C1=CC=C2C3=CC=CC=C3C3=CC=CC1=C23"}, {"compound_id": 3201317, "pref_name": "(3-NITROPHENOXY)ACETIC ACID", "inchikey": "BNRRQAASFDGMMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)COc1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3236143, "pref_name": "BUPICOMIDE", "inchikey": "VKSPIPWLHGKJQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-2-3-4-8-5-6-9(10(11)13)12-7-8/h5-7H,2-4H2,1H3,(H2,11,13)", "smiles": "CCCCc1ccc(nc1)C(=O)N"}, {"compound_id": 2126482, "pref_name": "DINITROCHLOROBENZENE", "inchikey": "VYZAHLCBVHPDDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H", "smiles": "O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1"}, {"compound_id": 3200763, "pref_name": "1-(P-HYDROXYPHENYL)IMIDAZOLE", "inchikey": "CYKCUAPYWQDIKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H", "smiles": "Oc1ccc(cc1)n1ccnc1"}, {"compound_id": 3252698, "pref_name": "1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "SSPYSWLZOPCOLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)", "smiles": "O=c1cn[nH]c(=O)[nH]1"}, {"compound_id": 3196088, "pref_name": "SALICYLAMIDE O-ACETIC ACID", "inchikey": "RLISWLLILOTWGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c10-9(13)6-3-1-2-4-7(6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)", "smiles": "NC(=O)c1c(OCC(=O)O)cccc1"}, {"compound_id": 3452008, "pref_name": "(S)-4-(3-(3-HYDROXYPHENYL)-5-(4-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "SCIRCDHVRFDLJC-QFIPXVFZSA-N", "inchi": "InChI=1S/C22H21N3O4S/c1-29-19-9-5-15(6-10-19)22-14-21(16-3-2-4-18(26)13-16)24-25(22)17-7-11-20(12-8-17)30(23,27)28/h2-13,22,26H,14H2,1H3,(H2,23,27,28)/t22-/m0/s1", "smiles": "COc1ccc(cc1)[C@@H]2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4cccc(O)c4"}, {"compound_id": 3233659, "pref_name": "14-HYDROXY-3,6,9,12-TETRAOXATETRADECYL HYDROGEN SULFATE (", "inchikey": "QTAGYNRKPNJPPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O9S/c11-1-2-15-3-4-16-5-6-17-7-8-18-9-10-19-20(12,13)14/h11H,1-10H2,(H,12,13,14)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCO"}, {"compound_id": 3209204, "pref_name": "1,8,9-TRIHYDROXYANTHRACENE", "inchikey": "YUTJCNNFTOIOGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H", "smiles": "OC1=CC=CC2=CC3=CC=CC(O)=C3C(O)=C12;Oc1cccc2cc3cccc(O)c3c(O)c12"}, {"compound_id": 3218744, "pref_name": "CRYOFLUORANE", "inchikey": "DDMOUSALMHHKOS-UHFFFAOYSA-N", "inchi": "InChI=1/C2Cl2F4/c3-1(5,6)2(4,7)8", "smiles": "FC(F)(Cl)C(F)(F)Cl"}, {"compound_id": 3197510, "pref_name": "ESTRONE-3-GLUCURONIDE", "inchikey": "FJAZVHYPASAQKM-JBAURARKSA-N", "inchi": "InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)[C@@H]1CCC2=O"}, {"compound_id": 3212188, "pref_name": "BENZENESULFONAMIDE, 3-AMINO-", "inchikey": "JPVKCHIPRSQDKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)", "smiles": "Nc1cccc(c1)S(=O)(=O)N"}, {"compound_id": 3203809, "pref_name": "4-ISOPROPYLCYCLOHEXANOL", "inchikey": "DKKRDMLKVSKFMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-7(2)8-3-5-9(10)6-4-8/h7-10H,3-6H2,1-2H3", "smiles": "CC(C)C1CCC(O)CC1"}, {"compound_id": 3457118, "pref_name": "4-CHLORO-1,3-DIMETHYL-N-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "HBLSFQVCUIUPNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClF3N3O2/c1-12-17(21)18(27(2)26-12)19(28)25-11-13-3-7-15(8-4-13)29-16-9-5-14(6-10-16)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,28)", "smiles": "Cc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(cc3)C(F)(F)F)cc2)c1Cl"}, {"compound_id": 3198402, "pref_name": "N-(3,4-DICHLOROPHENYL)-2,2,3,3,4,4,4-HEPTAFLUOROBUTANAMIDE", "inchikey": "INMDAGXEYRBPRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl2F7NO/c11-5-2-1-4(3-6(5)12)20-7(21)8(13,14)9(15,16)10(17,18)19/h1-3H,(H,20,21)", "smiles": "[H]N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(Cl)=C(Cl)C=C1"}, {"compound_id": 3460294, "pref_name": "1-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)-3-(NAPHTHALEN-2-YLOXY)PROPAN-2-OL", "inchikey": "BFWWOKUVXXSKRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O4/c1-12-18-9-17(20(22)23)19(12)10-15(21)11-24-16-7-6-13-4-2-3-5-14(13)8-16/h2-9,15,21H,10-11H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CC(O)COc2ccc3ccccc3c2"}, {"compound_id": 3459116, "pref_name": "1-(2,4-DIHYDROXYPHENYL)-3-(2,3,4-TRIHYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "ZNFYDVRULIMXCR-ORCRQEGFSA-N", "inchi": "InChI=1S/C15H12O6/c16-9-3-4-10(13(19)7-9)11(17)5-1-8-2-6-12(18)15(21)14(8)20/h1-7,16,18-21H/b5-1+", "smiles": "Oc1ccc(C(=O)\\C=C\\c2ccc(O)c(O)c2O)c(O)c1"}, {"compound_id": 3211502, "pref_name": "DICLOFENSINE", "inchikey": "ZJDCGVDEEHWEIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3", "smiles": "CN1CC(C2=C(C1)C=C(C=C2)OC)C3=CC(=C(C=C3)Cl)Cl"}, {"compound_id": 3196132, "pref_name": "3-TERT-BUTYLADIPIC ACID", "inchikey": "LHSCNQRBIIDZCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-10(2,3)7(6-9(13)14)4-5-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)", "smiles": "CC(C)(C)C(CCC(=O)O)CC(=O)O"}, {"compound_id": 3443993, "pref_name": "N-(2-PYRIDYL)-2-[6-(2-FLUOROBENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "VVZJVVISPYGAFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14FN3O3S/c22-15-6-2-1-5-14(15)20(27)13-8-9-16-17(11-13)29-21(28)25(16)12-19(26)24-18-7-3-4-10-23-18/h1-11H,12H2,(H,23,24,26)", "smiles": "Fc1ccccc1C(=O)c2ccc3N(CC(=O)Nc4ccccn4)C(=O)Sc3c2"}, {"compound_id": 3446489, "pref_name": "N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-N-METHYL-INDANE-5-SULFONAMIDE", "inchikey": "DBYZLUYCEAGBJM-AYZGCVNQSA-N", "inchi": "InChI=1S/C32H36Cl2N2O3S2/c1-35(41(38,39)27-11-9-23-5-4-6-24(23)19-27)21-26(25-10-12-29(33)30(34)20-25)13-16-36-17-14-32(15-18-36)22-40(37)31-8-3-2-7-28(31)32/h2-3,7-12,19-20,26H,4-6,13-18,21-22H2,1H3/t26-,40?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CS(=O)c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5ccc6CCCc6c5"}, {"compound_id": 3231302, "pref_name": "SODIUM 2-[[4-(BENZYLETHYLAMINO)PHENYL]AZO]BENZOTHIAZOLE-5-SULPHONATE", "inchikey": "YNVNZXQPHCJERC-UHFFFAOYSA-M", "inchi": "InChI=1/C22H20N4O3S2.Na/c1-2-26(15-16-6-4-3-5-7-16)18-10-8-17(9-11-18)24-25-22-23-20-14-19(31(27,28)29)12-13-21(20)30-22;/h3-14H,2,15H2,1H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=2SC(N=NC3=CC=C(C=C3)N(CC=4C=CC=CC4)CC)=NC2C1"}, {"compound_id": 3446077, "pref_name": "1-CYCLOPROPYL-6-FLUORO-3-(5-(4-(PHENYLAMINO)PHENYL)-1,3,4-OXADIAZOL-2-YL)-7-(PIPERAZIN-1-YL)QUINOLIN-4(1H)-ONE", "inchikey": "DAGZUHVLQROUPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H27FN6O2/c31-25-16-23-26(17-27(25)36-14-12-32-13-15-36)37(22-10-11-22)18-24(28(23)38)30-35-34-29(39-30)19-6-8-21(9-7-19)33-20-4-2-1-3-5-20/h1-9,16-18,22,32-33H,10-15H2", "smiles": "Fc1cc2C(=O)C(=CN(C3CC3)c2cc1N4CCNCC4)c5oc(nn5)c6ccc(Nc7ccccc7)cc6"}, {"compound_id": 3201863, "pref_name": "CI 10316", "inchikey": "FCQJEPASRCXVCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2O8S.Na/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17;/h1-4,13H,(H,18,19,20);/q;+1/p-2", "smiles": "[Na+].[O-]c1c2cc(ccc2c(cc1[N+]([O-])=O)[N+]([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3438928, "pref_name": "(Z)-3-(3,4,5-TRIMETHOXYPHENYL)-2-PHENY-PROP-2-ENOIC ACID", "inchikey": "YITBDTHDPPLHMZ-ZROIWOOFSA-N", "inchi": "InChI=1S/C18H18O5/c1-21-15-10-12(11-16(22-2)17(15)23-3)9-14(18(19)20)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,19,20)/b14-9-", "smiles": "COc1cc(\\C=C(/C(=O)O)\\c2ccccc2)cc(OC)c1OC"}, {"compound_id": 3427222, "pref_name": "[(4-METHYL-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID ", "inchikey": "BAYFWSDXNJQZPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O6P2/c1-5-2-3-8-6(4-5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)", "smiles": "Cc1ccnc(NC(P(=O)(O)O)P(=O)(O)O)c1"}, {"compound_id": 3211034, "pref_name": "4-CHLORO-A-(2-CHLOROETHYL)-\u00df,\u00df-DIMETHOXYPHENETHYL ALCOHOL", "inchikey": "SOYDQPROSDZXGA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16Cl2O3/c1-16-12(17-2,11(15)7-8-13)9-3-5-10(14)6-4-9/h3-6,11,15H,7-8H2,1-2H3", "smiles": "ClC1=CC=C(C=C1)C(OC)(OC)C(O)CCCl"}, {"compound_id": 3433659, "pref_name": "N-(16-OXOOXACYCLOHEXADECAN-5-YL)THIOPHENE-2-SULFONAMIDE", "inchikey": "UVBBVRQSAABLTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31NO4S2/c21-18-13-8-6-4-2-1-3-5-7-11-17(12-9-15-24-18)20-26(22,23)19-14-10-16-25-19/h10,14,16-17,20H,1-9,11-13,15H2", "smiles": "O=C1CCCCCCCCCCC(CCCO1)NS(=O)(=O)c2cccs2"}, {"compound_id": 3432417, "pref_name": "1-(6-BROMOHEXYL)INDOLINE-2,3-DIONE", "inchikey": "NLPHFKCUDGGSRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16BrNO2/c15-9-5-1-2-6-10-16-12-8-4-3-7-11(12)13(17)14(16)18/h3-4,7-8H,1-2,5-6,9-10H2", "smiles": "BrCCCCCCN1C(=O)C(=O)c2ccccc12"}, {"compound_id": 3243835, "pref_name": "1-(HEPTAFLUOROBUTYRYL)IMIDAZOLE", "inchikey": "MSYHGYDAVLDKCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F7N2O/c8-5(9,6(10,11)7(12,13)14)4(17)16-2-1-15-3-16/h1-3H", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(=O)N1C=CN=C1"}, {"compound_id": 3194414, "pref_name": "[1S-(1A,2A,4A,6A)]-2,2,7-TRIMETHYL-3-OXATRICYCLO[4.1.1.02,4]OCTANE", "inchikey": "NQFUSWIGRKFAHK-OORONAJNSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1", "smiles": "CC1(C)[C@@H]2C[C@H]3O[C@@]3(C)[C@H]1C2"}, {"compound_id": 3200990, "pref_name": "CYCLIC N-ACETYLSEROTONIN", "inchikey": "WJJVDJLKISXDQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2/c1-7(15)14-5-4-9-10-6-8(16)2-3-11(10)13-12(9)14/h2-3,6,13,16H,4-5H2,1H3", "smiles": "CC(=O)N1CCc2c3cc(ccc3[nH]c12)O"}, {"compound_id": 3445882, "pref_name": "4-(4-CHLORO-PHENYLAZO)-1,7-BIS-(4-HYDROXY-3-METHOXY-PHENYL)-HEPTA-1,6-DIENE-3,5-DIONE", "inchikey": "WMWNFKVADRPORY-ACFHMISVSA-N", "inchi": "InChI=1S/C27H23ClN2O6/c1-35-25-15-17(3-11-21(25)31)5-13-23(33)27(30-29-20-9-7-19(28)8-10-20)24(34)14-6-18-4-12-22(32)26(16-18)36-2/h3-16,29,31-32H,1-2H3/b13-5+,14-6+", "smiles": "COc1cc(\\C=C\\C(=O)C(=NNc2ccc(Cl)cc2)C(=O)\\C=C\\c3ccc(O)c(OC)c3)ccc1O"}, {"compound_id": 3199639, "pref_name": "BORATE(1-), TRIS(ACETATO-.KAPPA.O)HYDRO-, SODIUM, (T-4)-", "inchikey": "KWZWNVAHEQHCTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9BO6/c1-4(8)11-7(12-5(2)9)13-6(3)10/h1-3H3", "smiles": "[Na+].CC(=O)O[BH-](OC(C)=O)OC(C)=O"}, {"compound_id": 3236022, "pref_name": "[D-LEU1,DMADDA5]MC-LR (ISOMER 2)", "inchikey": "ZUIGOPVLTVMXIU-UIZUBYECSA-N", "inchi": "InChI=1S/C51H78N10O12/c1-28(2)25-38-47(67)59-39(26-29(3)4)48(68)60-42(50(71)72)32(7)44(64)56-36(21-16-24-54-51(52)53)46(66)55-35(20-15-14-17-30(5)40(73-10)27-34-18-12-11-13-19-34)31(6)43(63)57-37(49(69)70)22-23-41(62)61(9)33(8)45(65)58-38/h11-15,17-20,28-32,35-40,42H,8,16,21-27H2,1-7,9-10H3,(H,55,66)(H,56,64)(H,57,63)(H,58,65)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b17-14+,20-15+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+/m0/s1", "smiles": "CC(C)C[C@H]1NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](C=CC=C[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC1=O)C(=O)O)C(=O)O"}, {"compound_id": 3221762, "pref_name": "[1-[(1-PHENYLETHYL)PHENYL]ETHYL]-M-XYLENE", "inchikey": "YMCLEEKGMXFGLP-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-17-11-10-12-18(2)24(17)20(4)23-16-9-8-15-22(23)19(3)21-13-6-5-7-14-21/h5-16,19-20H,1-4H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2C(C=3C(=CC=CC3C)C)C)C"}, {"compound_id": 2124591, "pref_name": "MEPROBAMATE", "inchikey": "NPPQSCRMBWNHMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)", "smiles": "CCCC(C)(COC(N)=O)COC(N)=O"}, {"compound_id": 3446003, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-(ACETYLOXY)-15-{[(2R,3R)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}-3-(FURAN-2-YL)-2-HYDROXYPROPANOYL]OXY}-4-[(DIMETHYLCARBAMOYL)OXY]-1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "HPICQLMXRIMKAC-CCADGANOSA-N", "inchi": "InChI=1S/C44H56N2O16/c1-22-26(59-37(52)31(49)30(25-17-14-18-56-25)45-38(53)61-40(3,4)5)20-44(55)35(60-36(51)24-15-12-11-13-16-24)33-42(8,34(50)32(58-23(2)47)29(22)41(44,6)7)27(48)19-28-43(33,21-57-28)62-39(54)46(9)10/h11-18,26-28,30-33,35,48-49,55H,19-21H2,1-10H3,(H,45,53)/t26-,27-,28+,30-,31+,32+,33-,35-,42+,43-,44+/m0/s1", "smiles": "CN(C)C(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6occc6)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C"}, {"compound_id": 3221837, "pref_name": "2-(BENZYLTHIO)ETHANOL", "inchikey": "ANMHSIXPUAKNLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12OS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2", "smiles": "OCCSCc1ccccc1"}, {"compound_id": 3448767, "pref_name": "N-(4-CHLOROPHENYL)-3-(2,6-DICHLOROPHENYL)-1,2,4-THIADIAZOL-5-AMINE", "inchikey": "CTXODMXPYHKKOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl3N3S/c15-8-4-6-9(7-5-8)18-14-19-13(20-21-14)12-10(16)2-1-3-11(12)17/h1-7H,(H,18,19,20)", "smiles": "Clc1ccc(Nc2nc(ns2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3239513, "pref_name": "SODIUM 3,5-BIS(METHOXYCARBONYL)BENZENESULFONATE", "inchikey": "LLHSEQCZSNZLRI-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1", "smiles": "[Na+].COC(=O)c1cc(cc(c1)S([O-])(=O)=O)C(=O)OC"}, {"compound_id": 3259493, "pref_name": "PHOSPHORIC ACID, 2,2-BIS(CHLOROMETHYL)-1,3-PROPANEDIYL TETRAKIS(2-CHLOROETHYL) ESTER", "inchikey": "ZGHUDSLVQAGWEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24Cl6O8P2/c14-1-5-22-28(20,23-6-2-15)26-11-13(9-18,10-19)12-27-29(21,24-7-3-16)25-8-4-17/h1-12H2", "smiles": "ClCCOP(=O)(OCCCl)OCC(CCl)(CCl)COP(=O)(OCCCl)OCCCl"}, {"compound_id": 3426949, "pref_name": "5-[(6,6-DIMETHYL-HEPTA-2,4-DIYNYL)-METHYL-AMINO]-3-HYDROXY-3,4-DIHYDRO-1H-QUINOLIN-2-ONE ", "inchikey": "TUMYKOFWDQYFIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O2/c1-19(2,3)11-6-5-7-12-21(4)16-10-8-9-15-14(16)13-17(22)18(23)20-15/h8-10,17,22H,12-13H2,1-4H3,(H,20,23)", "smiles": "CN(CC#CC#CC(C)(C)C)c1cccc2NC(=O)C(O)Cc12"}, {"compound_id": 3232129, "pref_name": "2-CHLOROADENOSINEHEMIHYDRATE", "inchikey": "BIXYYZIIJIXVFW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)", "smiles": "ClC=1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3O"}, {"compound_id": 3217854, "pref_name": "6-METHYL-2-PYRIDINEPROPANOL", "inchikey": "DJPVDQYTBDDIAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-8-4-2-5-9(10-8)6-3-7-11/h2,4-5,11H,3,6-7H2,1H3", "smiles": "Cc1cccc(CCCO)n1"}, {"compound_id": 3449366, "pref_name": "6-BENZYL-3-METHYLPYRAZOLO[3,4-D][1,3]THIAZIN-4(1H)-ONE", "inchikey": "KCARMRKGNMAPHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3OS/c1-8-11-12(16-15-8)14-10(18-13(11)17)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16)", "smiles": "Cc1n[nH]c2N=C(Cc3ccccc3)SC(=O)c12"}, {"compound_id": 3439682, "pref_name": "2-{[2-(2-METHYL-5-NITRO-IMIDAZOL-1-YL)-ETHYLIMINO]-METHYL}-PHENOL", "inchikey": "BQZIXBWQBAJWAZ-RIYZIHGNSA-N", "inchi": "InChI=1S/C13H14N4O3/c1-10-15-9-13(17(19)20)16(10)7-6-14-8-11-4-2-3-5-12(11)18/h2-5,8-9,18H,6-7H2,1H3/b14-8+", "smiles": "Cc1ncc([N+](=O)[O-])n1CC\\N=C\\c2ccccc2O"}, {"compound_id": 3210879, "pref_name": "BENZALDEHYDE, 2,6-DIMETHOXY-", "inchikey": "WXSGQHKHUYTJNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-6H,1-2H3", "smiles": "COc1cccc(OC)c1C=O"}, {"compound_id": 3449233, "pref_name": "HEPTYL CINNAMATE", "inchikey": "DCXNRXBLAGAHIL-OUKQBFOZSA-N", "inchi": "InChI=1S/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3/b13-12+", "smiles": "CCCCCCCOC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3257084, "pref_name": "2,2'-[BENZYLIDENEBIS[(2,5-DIMETHYL-4,1-PHENYLENE)AZO]]BIS[P-CRESOL]", "inchikey": "ZTGVOCXFTQXPGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C37H36N4O2/c1-22-12-14-35(42)33(16-22)40-38-31-20-24(3)29(18-26(31)5)37(28-10-8-7-9-11-28)30-19-27(6)32(21-25(30)4)39-41-34-17-23(2)13-15-36(34)43/h7-21,37,42-43H,1-6H3", "smiles": "OC1=CC=C(C=C1N=NC=2C=C(C(=CC2C)C(C=3C=CC=CC3)C4=CC(=C(N=NC5=CC(=CC=C5O)C)C=C4C)C)C)C"}, {"compound_id": 3232208, "pref_name": "DIACYLGLYCEROLS", "inchikey": "YEJYLHKQOBOSCP-ISLYRVAYSA-N", "inchi": "InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17+", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCC"}, {"compound_id": 3206053, "pref_name": "SODIUM 3-(1,3-DIMETHYLBUTOXY)-2-HYDROXYPROPANESULPHONATE", "inchikey": "KHQLEULGTHCUGT-UHFFFAOYSA-M", "inchi": "InChI=1/C9H20O5S.Na/c1-7(2)4-8(3)14-5-9(10)6-15(11,12)13;/h7-10H,4-6H2,1-3H3,(H,11,12,13);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CC(O)COC(C)CC(C)C"}, {"compound_id": 3259713, "pref_name": "7-[(ETHOXYCARBONYL)AMINO]-4-HYDROXYNAPHTHALENE-2-SULFONIC ACID", "inchikey": "JIHHLANXRPMYTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO6S/c1-2-20-13(16)14-9-3-4-11-8(5-9)6-10(7-12(11)15)21(17,18)19/h3-7,15H,2H2,1H3,(H,14,16)(H,17,18,19)", "smiles": "CCOC(=O)Nc1ccc2c(O)cc(cc2c1)S(O)(=O)=O"}, {"compound_id": 3250262, "pref_name": "DIETHYL[2-HYDROXY-3-(TETRADECYLOXY)PROPYL)[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "MWDVKZPXJYZJAK-UHFFFAOYSA-M", "inchi": "InChI=1/C27H54NO4.ClH/c1-6-9-10-11-12-13-14-15-16-17-18-19-21-31-24-26(29)23-28(7-2,8-3)20-22-32-27(30)25(4)5;/h26,29H,4,6-24H2,1-3,5H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](CC)(CC)CC(O)COCCCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3443173, "pref_name": "4-(4-FORMYLBENZYLIDENEAMINO)-3-HYDROXYNAPHTHALENE-1-SULFONIC ACID", "inchikey": "LADBBNMHZHCSRS-VXLYETTFSA-N", "inchi": "InChI=1S/C18H13NO5S/c20-11-13-7-5-12(6-8-13)10-19-18-15-4-2-1-3-14(15)17(9-16(18)21)25(22,23)24/h1-11,21H,(H,22,23,24)/b19-10+", "smiles": "Oc1cc(c2ccccc2c1\\N=C\\c3ccc(C=O)cc3)S(=O)(=O)O"}, {"compound_id": 3243727, "pref_name": "SALETAMIDE", "inchikey": "VSSAPBSVPUSKPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O2/c1-3-15(4-2)10-9-14-13(17)11-7-5-6-8-12(11)16/h5-8,16H,3-4,9-10H2,1-2H3,(H,14,17)", "smiles": "CCN(CC)CCNC(=O)c1ccccc1O"}, {"compound_id": 3236680, "pref_name": "1-(2-HYDROXY-4-METHYLPHENYL)OCTAN-1-ONE OXIME", "inchikey": "OSYXKQUUNLQJRR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H23NO2/c1-3-4-5-6-7-8-14(16-18)13-10-9-12(2)11-15(13)17/h9-11,17-18H,3-8H2,1-2H3", "smiles": "ON=C(C1=CC=C(C=C1O)C)CCCCCCC"}, {"compound_id": 3428648, "pref_name": "5-(((1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(4-CARBOXY-3-METHYLBUTANOYLOXY)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)-3-METHYL-5-OXOPENTANOIC ACID ", "inchikey": "AJYDBRDDRQXPJX-QYAQXCKMSA-N", "inchi": "InChI=1S/C42H68O8/c1-25(2)28-12-17-42(24-49-35(47)22-26(3)20-33(43)44)19-18-40(8)29(37(28)42)10-11-31-39(7)15-14-32(50-36(48)23-27(4)21-34(45)46)38(5,6)30(39)13-16-41(31,40)9/h25-32,37H,10-24H2,1-9H3,(H,43,44)(H,45,46)/t26?,27?,28-,29+,30-,31+,32-,37+,39-,40+,41+,42+/m0/s1", "smiles": "CC(CC(=O)O)CC(=O)OC[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2"}, {"compound_id": 3458452, "pref_name": "(2S)-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)BENZYL]-2-OXOETHYL}-2-{[(4-METHOXYPHENYL)ACETYL]AMINO}-3-PHENYLPROPANAMIDE", "inchikey": "IOXLNLDZDBKHBN-NPGWBMRXSA-N", "inchi": "InChI=1S/C30H32N4O7S/c1-41-23-13-9-21(10-14-23)17-27(35)32-25(16-19-5-3-2-4-6-19)30(38)33-24(29(31)37)15-20-7-11-22(12-8-20)26-18-28(36)34-42(26,39)40/h2-14,24-26H,15-18H2,1H3,(H2,31,37)(H,32,35)(H,33,38)(H,34,36)/t24-,25-,26?/m0/s1", "smiles": "COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)C(=O)N)cc1"}, {"compound_id": 3436200, "pref_name": "6-((1H-IMIDAZOL-1-YL)METHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "YEOKXXZNOHPZMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13N3O4/c23-17-10-19(14-2-4-15(5-3-14)22(24)25)26-18-6-1-13(9-16(17)18)11-21-8-7-20-12-21/h1-10,12H,11H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3cc(Cn4ccnc4)ccc3O2"}, {"compound_id": 2320141, "pref_name": "P-276-00", "inchikey": "HRTOUPQLDWWXIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO5/c1-22-8-7-13(14(22)11-23)19-15(24)9-16(25)20-17(26)10-18(27-21(19)20)12-5-3-2-4-6-12/h2-6,9-10,13-14,23-25H,7-8,11H2,1H3", "smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)C1CO"}, {"compound_id": 3450825, "pref_name": "ISOPROPYL 2-CHLORO-4-FLUORO-5-(3-OXO-4,5,6,7-TETRAHYDROBENZO[D]ISOTHIAZOL-2(3H)-YL)BENZOATE", "inchikey": "NSHJXMHUAPEVPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFNO3S/c1-9(2)23-17(22)11-7-14(13(19)8-12(11)18)20-16(21)10-5-3-4-6-15(10)24-20/h7-9H,3-6H2,1-2H3", "smiles": "CC(C)OC(=O)c1cc(N2SC3=C(CCCC3)C2=O)c(F)cc1Cl"}, {"compound_id": 3430323, "pref_name": "6-CHLORO-N-(4-METHYLBENZYL)-2-(4-(METHYLSULFONYL)PHENYL)PYRIMIDIN-4-AMINE ", "inchikey": "OZXACHALPXFLIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O2S/c1-13-3-5-14(6-4-13)12-21-18-11-17(20)22-19(23-18)15-7-9-16(10-8-15)26(2,24)25/h3-11H,12H2,1-2H3,(H,21,22,23)", "smiles": "Cc1ccc(CNc2cc(Cl)nc(n2)c3ccc(cc3)S(=O)(=O)C)cc1"}, {"compound_id": 3234613, "pref_name": "BETA-ISOPHORONE", "inchikey": "LKOKKQDYMZUSCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3", "smiles": "CC1=CC(C)(C)CC(=O)C1"}, {"compound_id": 3231933, "pref_name": "7-FLUOROTRYPTAMINE", "inchikey": "QRAWNNQNLQPNIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11FN2/c11-9-3-1-2-8-7(4-5-12)6-13-10(8)9/h1-3,6,13H,4-5,12H2", "smiles": "C1=CC2=C(C(=C1)F)NC=C2CCN"}, {"compound_id": 3223222, "pref_name": "XYLACHLOR", "inchikey": "UDRNNGBAXFCBLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO/c1-9(2)15(13(16)8-14)12-7-5-6-10(3)11(12)4/h5-7,9H,8H2,1-4H3", "smiles": "CC(C)N(C(=O)CCl)c1cccc(C)c1C"}, {"compound_id": 3438268, "pref_name": "ETHYL 2-AMINO-4-(2-CHLOROPHENYL)-5,6-DIHYDRO-9-METHYL-5-OXO-4H-PYRANO[3,2-C]QUINOLINE-3-CARBOXYLATE", "inchikey": "YQCUKJKAVAZPNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN2O4/c1-3-28-22(27)18-16(12-6-4-5-7-14(12)23)17-19(29-20(18)24)13-10-11(2)8-9-15(13)25-21(17)26/h4-10,16H,3,24H2,1-2H3,(H,25,26)", "smiles": "CCOC(=O)C1=C(N)OC2=C(C1c3ccccc3Cl)C(=O)Nc4ccc(C)cc24"}, {"compound_id": 3443658, "pref_name": "1-CHLORO-4-CYANO-3-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-8-CARBOXYLIC ACID", "inchikey": "IDKUGGFJHFFLCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClN3O2/c1-7-4-12(15)18-11-5-8(14(19)20)2-3-10(11)17-13(18)9(7)6-16/h2-5H,1H3,(H,19,20)", "smiles": "Cc1cc(Cl)n2c3cc(ccc3nc2c1C#N)C(=O)O"}, {"compound_id": 3196881, "pref_name": "DISODIUM 6-AMINO-5-[[4-(BENZOYLAMINO)-2-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "XEWVXTPHSJWRNN-UHFFFAOYSA-L", "inchi": "InChI=1/C23H18N4O8S2.2Na/c24-17-8-6-14-10-16(36(30,31)32)12-19(28)21(14)22(17)27-26-18-9-7-15(11-20(18)37(33,34)35)25-23(29)13-4-2-1-3-5-13;;/h1-12,28H,24H2,(H,25,29)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-])C=4C=CC=CC4"}, {"compound_id": 3217139, "pref_name": "PENTANOIC ACID, 4-METHYL-, ETHYL ESTER", "inchikey": "OFQRUTMGVBMTFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-4-10-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3", "smiles": "CCOC(=O)CCC(C)C"}, {"compound_id": 3233559, "pref_name": "2,3-DIHYDROFLUORANTHENE", "inchikey": "MBXXMPNBVQQJEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-3,5,7-10H,4,6H2", "smiles": "C1Cc2c3C(=C1)c1c(cccc1)c3ccc2"}, {"compound_id": 3244009, "pref_name": "ETHYL 762", "inchikey": "SCXYLTWTWUGEAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-15(2,3)12-8-11(10-18-7)9-13(14(12)17)16(4,5)6/h8-9,17H,10H2,1-7H3", "smiles": "COCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3251174, "pref_name": "1-(3,4-DIMETHOXYPHENYL)-2-NITROPROPENE", "inchikey": "JGFBGRHDJMANRR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO4/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-7H,1-3H3", "smiles": "O=[N+]([O-])C(=CC1=CC=C(OC)C(OC)=C1)C"}, {"compound_id": 3257237, "pref_name": "A,3,3-TRIMETHYLCYCLOHEXANEMETHANOL", "inchikey": "BVUYQSFBRKUJNK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-8(11)9-5-4-6-10(2,3)7-9/h8-9,11H,4-7H2,1-3H3", "smiles": "OC(C)C1CCCC(C)(C)C1"}, {"compound_id": 3234944, "pref_name": "3,3-DIPHENYLACRYLONITRILE", "inchikey": "RDGWQFSLTSPRBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H", "smiles": "c(ccc1C(c(ccc2)cc2)=CC#N)cc1"}, {"compound_id": 3231882, "pref_name": "5-CHLORO-2-HYDROXY-3-[[3-METHYL-5-OXO-1-(M-SULPHOPHENYL)-2-PYRAZOLIN-4-YL]AZO]BENZENESULPHONIC ACID", "inchikey": "IMQZAMUWKUCBBR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13ClN4O8S2/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26/h2-7,14,22H,1H3,(H,24,25,26)(H,27,28,29)", "smiles": "O=C1N(N=C(C)C1N=NC2=CC(Cl)=CC(=C2O)S(=O)(=O)O)C3=CC=CC(=C3)S(=O)(=O)O"}, {"compound_id": 3456170, "pref_name": "1-METHYL-N-(4-METHYLPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "DAECAKRCDJXXEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11F3N4O/c1-7-3-4-16-9(5-7)17-11(20)8-6-19(2)18-10(8)12(13,14)15/h3-6H,1-2H3,(H,16,17,20)", "smiles": "Cc1ccnc(NC(=O)c2cn(C)nc2C(F)(F)F)c1"}, {"compound_id": 3435035, "pref_name": "1-METHYL-2-NITRO-3-{(3-METHYL)TETRAHYDRO-3-FURYLMETHYL}GUANIDINE ", "inchikey": "ZHBWATCUJYXUIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N4O3/c1-8(3-4-15-6-8)5-10-7(9-2)11-12(13)14/h3-6H2,1-2H3,(H2,9,10,11)", "smiles": "CN\\C(=N/[N+](=O)[O-])\\NCC1(C)CCOC1"}, {"compound_id": 3438732, "pref_name": "1,3,7-TRIMETHYL-8-(3-(4-PHENYLPIPERAZIN-1-YL)PROPYLAMINO)-1H-PURINE-2,6(3H,7H)-DIONE", "inchikey": "QUXSGHITMJNDAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N7O2/c1-24-17-18(25(2)21(30)26(3)19(17)29)23-20(24)22-10-7-11-27-12-14-28(15-13-27)16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3,(H,22,23)", "smiles": "CN1C(=O)N(C)c2nc(NCCCN3CCN(CC3)c4ccccc4)n(C)c2C1=O"}, {"compound_id": 3198757, "pref_name": "6-NITRO-2-BENZOPYRONE", "inchikey": "RMERXEXZXIVNBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5NO4/c11-9-4-1-6-5-7(10(12)13)2-3-8(6)14-9/h1-5H", "smiles": "[O-][N+](=O)c1ccc2oc(=O)ccc2c1"}, {"compound_id": 3451749, "pref_name": "4-(2-BROMOPHENYL)-N-(2-CHLOROPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "UKPCDCFNRWEXAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrClN3O2/c1-10-15(17(24)22-14-9-5-4-8-13(14)20)16(23-18(25)21-10)11-6-2-3-7-12(11)19/h2-9,16H,1H3,(H,22,24)(H2,21,23,25)", "smiles": "CC1=C(C(NC(=O)N1)c2ccccc2Br)C(=O)Nc3ccccc3Cl"}, {"compound_id": 3430558, "pref_name": "OCHROLIFUANINE A", "inchikey": "WPRCHZNIQPXBQO-IWOKYBKVSA-N", "inchi": "InChI=1S/C29H36N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,23,26-27,29-32H,2,11-17H2,1H3/t18-,19-,23?,26+,27-,29?/m0/s1", "smiles": "CC[C@H]1CN2CCC3C(Nc4ccccc34)[C@@H]2C[C@@H]1C[C@H]5NCCc6c5[nH]c7ccccc67"}, {"compound_id": 3216360, "pref_name": "2-(1,1-DIMETHYL-2-PHENYLETHYL)-1,3-DIOXOLANE", "inchikey": "OTUUNSFDBLUQAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-13(2,12-14-8-9-15-12)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3", "smiles": "CC(C)(Cc1ccccc1)C1OCCO1"}, {"compound_id": 3459654, "pref_name": "N,N-DIMETHYL-4-(3-(4-NITROPHENYL)-4,5-DIHYDRO-1HPYRAZOL-5-YL)ANILINE", "inchikey": "MFEHJSKTPDYXHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O2/c1-20(2)14-7-3-12(4-8-14)16-11-17(19-18-16)13-5-9-15(10-6-13)21(22)23/h3-10,16,18H,11H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3231362, "pref_name": "CHLORONITROMETHANE", "inchikey": "CGKPGVZMSKVVOF-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2ClNO2/c2-1-3(4)5/h1H2", "smiles": "[O-][N+](=O)CCl"}, {"compound_id": 3198656, "pref_name": "(3 \u00ce\u00b2, 5 \u00ce\u00b1, 6\u00ce\u00b2)-3-(ACETYLOXY)-5-BROMO-6-HYDROXY-ANDROSTAN-17-ONE", "inchikey": "LWPBJOOGFJSAQQ-KGTVXTKJSA-N", "inchi": "InChI=1S/C21H31BrO4/c1-12(23)26-13-6-9-20(3)16-7-8-19(2)15(4-5-17(19)24)14(16)10-18(25)21(20,22)11-13/h13-16,18,25H,4-11H2,1-3H3/t13?,14-,15-,16+,18?,19-,20+,21?/m0/s1", "smiles": "CC(=O)OC1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC(O)C2(Br)C1"}, {"compound_id": 3444334, "pref_name": "(2E)-3-(4-HYDROXYPHENYL-3-METHOXYPHENYL)-1-PHENYLPROP-2-EN-1-ONE", "inchikey": "SXMIGGCWYFRONZ-NTCAYCPXSA-N", "inchi": "InChI=1S/C22H18O3/c1-25-21-9-5-8-17(22(21)18-10-13-19(23)14-11-18)12-15-20(24)16-6-3-2-4-7-16/h2-15,23H,1H3/b15-12+", "smiles": "COc1cccc(\\C=C\\C(=O)c2ccccc2)c1c3ccc(O)cc3"}, {"compound_id": 3230010, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 27 EO", "inchikey": "OXBWBIQNBWJBDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C68H136O29/c1-3-4-5-6-7-8-9-10-11-12-14-71-16-18-73-20-22-75-24-26-77-28-30-79-32-34-81-36-38-83-40-42-85-44-46-87-48-50-89-52-54-91-56-58-93-60-62-95-64-66-97-67-65-96-63-61-94-59-57-92-55-53-90-51-49-88-47-45-86-43-41-84-39-37-82-35-33-80-31-29-78-27-25-76-23-21-74-19-17-72-15-13-68(69)70-2/h3-67H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3203243, "pref_name": "CARBARSONE", "inchikey": "WWXBHTZSYYGCSG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9AsN2O4/c9-7(11)10-6-3-1-5(2-4-6)8(12,13)14/h1-4H,(H3,9,10,11)(H2,12,13,14)", "smiles": "NC(=O)Nc1ccc(cc1)[As](=O)(O)O"}, {"compound_id": 3212251, "pref_name": "ETHYL DIHYDROGEN PHOSPHATE, COMPOUND WITH 2-(2-OCTADECYLIMIDAZOLIDIN-1-YL)ETHYL CARBAMATE (1:1)", "inchikey": "PBXWXOWOCSVRQD-UHFFFAOYSA-N", "inchi": "InChI=1/C24H49N3O2.C2H7O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-19-20-27(23)21-22-29-24(25)28;1-2-6-7(3,4)5/h23,26H,2-22H2,1H3,(H2,25,28);2H2,1H3,(H2,3,4,5)", "smiles": "O=C(OCCN1CCNC1CCCCCCCCCCCCCCCCCC)N.O=P(O)(O)OCC"}, {"compound_id": 3459560, "pref_name": "6-(2,4-DINITROPHENYL)-5H-PYRROLO[3,4-B]PYRAZINE-5,7(6H)-DIONE", "inchikey": "QDGILLWDPXFBGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5N5O6/c18-11-9-10(14-4-3-13-9)12(19)15(11)7-2-1-6(16(20)21)5-8(7)17(22)23/h1-5H", "smiles": "[O-][N+](=O)c1ccc(N2C(=O)c3nccnc3C2=O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3223540, "pref_name": "PYRAZINECARBOXYLIC ACID, METHYL ESTER", "inchikey": "TWIIRMSFZNYMQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2/c1-10-6(9)5-4-7-2-3-8-5/h2-4H,1H3", "smiles": "COC(=O)C1=CN=CC=N1"}, {"compound_id": 3238496, "pref_name": "2-NONANONE, 3-(HYDROXYMETHYL)-", "inchikey": "DIZUHEORFPDTIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-3-4-5-6-7-10(8-11)9(2)12/h10-11H,3-8H2,1-2H3", "smiles": "CCCCCCC(CO)C(C)=O"}, {"compound_id": 3429934, "pref_name": "3-(3,4-DIHYDROXYBENZYLIDENE)-7-METHOXY-2,3-DIHYDROCHROMEN-4-ONE ", "inchikey": "PJPVPNNIOZGDFS-IZZDOVSWSA-N", "inchi": "InChI=1S/C17H14O5/c1-21-12-3-4-13-16(8-12)22-9-11(17(13)20)6-10-2-5-14(18)15(19)7-10/h2-8,18-19H,9H2,1H3/b11-6+", "smiles": "COc1ccc2C(=O)\\C(=C\\c3ccc(O)c(O)c3)\\COc2c1"}, {"compound_id": 3238604, "pref_name": "4-CHLORO-3,5-DIMETHYLPHENOL", "inchikey": "OSDLLIBGSJNGJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3", "smiles": "Cc1cc(O)cc(C)c1Cl"}, {"compound_id": 2322295, "pref_name": "DOMIPHEN BROMIDE", "inchikey": "OJIYIVCMRYCWSE-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1", "smiles": "CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]"}, {"compound_id": 3428350, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-BUTYL-2,5-DIOXO-3-(THIAZOL-4-YLMETHYL)IMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "JCVFCEODVFBSJP-OYKKKHCWSA-N", "inchi": "InChI=1S/C28H33N5O4S/c1-4-6-8-25-29-15-23(32(25)16-20-9-11-21(12-10-20)27(35)37-3)14-24-26(34)31(13-7-5-2)28(36)33(24)17-22-18-38-19-30-22/h9-12,14-15,18-19H,4-8,13,16-17H2,1-3H3/b24-14-", "smiles": "CCCCN1C(=O)N(Cc2cscn2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3252776, "pref_name": "BIS(METHYLPHENYL) SULPHONE", "inchikey": "KZCDMIJHGSSDFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2S/c1-11-7-3-5-9-13(11)17(15,16)14-10-6-4-8-12(14)2/h3-10H,1-2H3", "smiles": "Cc1ccccc1S(=O)(=O)c1c(C)cccc1"}, {"compound_id": 3451760, "pref_name": "ETHYL 2-(2-OXO-3-(2-PHENYLACETAMIDO)-4-STYRYLAZETIDIN-1-YL)-3-PHENYLPROPANOATE", "inchikey": "DSRROJWDEYTKMW-VHEBQXMUSA-N", "inchi": "InChI=1S/C30H30N2O4/c1-2-36-30(35)26(20-23-14-8-4-9-15-23)32-25(19-18-22-12-6-3-7-13-22)28(29(32)34)31-27(33)21-24-16-10-5-11-17-24/h3-19,25-26,28H,2,20-21H2,1H3,(H,31,33)/b19-18+", "smiles": "CCOC(=O)C(Cc1ccccc1)N2C(\\C=C\\c3ccccc3)C(NC(=O)Cc4ccccc4)C2=O"}, {"compound_id": 3256100, "pref_name": "PROPANE, 1,2,2-TRICHLORO-1,1,3,3,3-PENTAFLUORO-", "inchikey": "SFCFZNZZFJRHSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl3F5/c4-1(5,2(6,7)8)3(9,10)11", "smiles": "FC(F)(F)C(Cl)(Cl)C(F)(F)Cl"}, {"compound_id": 3211630, "pref_name": "TRISODIUM 5-[[4-CHLORO-6-(ETHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(1-SULPHONATO-2-NAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "IZALFJAIUFACHU-UHFFFAOYSA-K", "inchi": "InChI=1/C31H24ClN7O10S3.3Na/c1-2-39(19-9-4-3-5-10-19)31-35-29(32)34-30(36-31)33-23-16-20(50(41,42)43)14-18-15-24(51(44,45)46)26(27(40)25(18)23)38-37-22-13-12-17-8-6-7-11-21(17)28(22)52(47,48)49;;;/h3-16,40H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,33,34,35,36);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=4C=CC=CC4C3S(=O)(=O)[O-])C(O)=C2C(=C1)NC5=NC(Cl)=NC(=N5)N(C=6C=CC=CC6)CC)S(=O)(=O)[O-]"}, {"compound_id": 3205685, "pref_name": "ZIFROSILONE", "inchikey": "GAPOASFZXBWUGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13F3OSi/c1-16(2,3)9-6-4-5-8(7-9)10(15)11(12,13)14/h4-7H,1-3H3", "smiles": "C[Si](C)(C)c1cccc(c1)C(=O)C(F)(F)F"}, {"compound_id": 3250836, "pref_name": "BUTANAMIDE, 3-OXO-N-(PHENYLMETHYL)-", "inchikey": "KOHNUEXAOQRRPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-9(13)7-11(14)12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)", "smiles": "CC(=O)CC(=O)NCc1ccccc1"}, {"compound_id": 3199516, "pref_name": "BARIUM DIOLEATE", "inchikey": "BHDOPTZJCSDVJE-CVBJKYQLSA-L", "inchi": "InChI=1/2C18H34O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Ba+2].CCCCCCCCC=C/CCCCCCCC(=O)[O-].CCCCCCCCC=C/CCCCCCCC(=O)[O-]"}, {"compound_id": 3436645, "pref_name": "(2E)-3-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-1-(P-BROMOPHENYL)-PROP-2-EN-1-ONE", "inchikey": "GFUHCXDRAKOACN-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H11BrCl2O2/c20-14-4-1-12(2-5-14)18(23)9-6-15-7-10-19(24-15)13-3-8-16(21)17(22)11-13/h1-11H/b9-6+", "smiles": "Clc1ccc(cc1Cl)c2oc(\\C=C\\C(=O)c3ccc(Br)cc3)cc2"}, {"compound_id": 3194422, "pref_name": "UTIBAPRILAT", "inchikey": "APWZQGVRPRWXQK-NOLJZWGESA-N", "inchi": "InChI=1S/C20H27N3O5S/c1-12(21-14(17(25)26)11-10-13-8-6-5-7-9-13)15(24)23-16(18(27)28)29-19(22-23)20(2,3)4/h5-9,12,14,16,21H,10-11H2,1-4H3,(H,25,26)(H,27,28)/t12-,14-,16-/m0/s1", "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2N=C(S[C@H]2C(O)=O)C(C)(C)C"}, {"compound_id": 3458026, "pref_name": "N-ACETYL PYRIMETHANIL", "inchikey": "RWIQLYHYUNCBSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O/c1-10-9-11(2)16-14(15-10)17(12(3)18)13-7-5-4-6-8-13/h4-9H,1-3H3", "smiles": "CC(=O)N(c1ccccc1)c2nc(C)cc(C)n2"}, {"compound_id": 3123112, "pref_name": "ALOGABAT", "inchikey": "ACZCJTHHWMBFKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N5O4/c1-13-3-4-15(11-22-13)20-17(14(2)30-26-20)12-29-19-6-5-18(24-25-19)21(27)23-16-7-9-28-10-8-16/h3-6,11,16H,7-10,12H2,1-2H3,(H,23,27)", "smiles": "Cc1ccc(-c2noc(C)c2COc2ccc(C(=O)NC3CCOCC3)nn2)cn1"}, {"compound_id": 3216863, "pref_name": "CYTENAMIDE", "inchikey": "HXQAPLNYYFQSFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10,15H,(H2,17,18)", "smiles": "NC(=O)C1c2ccccc2C=Cc3ccccc13"}, {"compound_id": 3224479, "pref_name": "3,3'-[[[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]IMINO]BIS(ETHYLENEOXY)]BISPROPIONONITRILE", "inchikey": "FQPWUOTVBNCXQS-UHFFFAOYSA-N", "inchi": "InChI=1/C22H23ClN6O4/c23-21-17-20(29(30)31)7-8-22(21)27-26-18-3-5-19(6-4-18)28(11-15-32-13-1-9-24)12-16-33-14-2-10-25/h3-8,17H,1-2,11-16H2", "smiles": "N#CCCOCCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C=C1)CCOCCC#N"}, {"compound_id": 3451236, "pref_name": "3-[2-(4-NITROPHENYLAMINO)ETHYLAMINO]-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "YVTODPQOZWCMOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N5O3/c28-22-19-8-4-5-9-20(19)25-21(16-6-2-1-3-7-16)26(22)24-15-14-23-17-10-12-18(13-11-17)27(29)30/h1-13,23-24H,14-15H2", "smiles": "[O-][N+](=O)c1ccc(NCCNN2C(=O)c3ccccc3N=C2c4ccccc4)cc1"}, {"compound_id": 3196630, "pref_name": "1,2-DIMETHYL-4-NITRO-1H-IMIDAZOLE", "inchikey": "YJJBSMOKINSQQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3O2/c1-4-6-5(8(9)10)3-7(4)2/h3H,1-2H3", "smiles": "Cn1cc(nc1C)[N+](=O)[O-]"}, {"compound_id": 3255442, "pref_name": "1,4-ANTHRACENEDIONE, 2,3-DIHYDRO-9,10-DIHYDROXY-", "inchikey": "FVXPBEUYCCZFJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4,17-18H,5-6H2", "smiles": "Oc1c2ccccc2c(O)c2c1C(=O)CCC2=O"}, {"compound_id": 3211269, "pref_name": "2-BUTENE, 1,1,2,3,4,4-HEXABROMO-", "inchikey": "VNDVTDGELDURCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Br6/c5-1(3(7)8)2(6)4(9)10/h3-4H/b2-1+", "smiles": "BrC(Br)/C(=C(Br)/C(Br)Br)/Br"}, {"compound_id": 3211360, "pref_name": "MC-AW", "inchikey": "ZNVPSQNWXWZTCK-XFZLWYIWSA-N", "inchi": "InChI=1S/C51H66N8O12/c1-27(23-28(2)41(71-9)24-34-15-11-10-12-16-34)19-20-37-29(3)44(61)56-39(50(67)68)21-22-42(60)59(8)33(7)48(65)54-31(5)46(63)53-32(6)47(64)58-43(51(69)70)30(4)45(62)57-40(49(66)55-37)25-35-26-52-38-18-14-13-17-36(35)38/h10-20,23,26,28-32,37,39-41,43,52H,7,21-22,24-25H2,1-6,8-9H3,(H,53,63)(H,54,65)(H,55,66)(H,56,61)(H,57,62)(H,58,64)(H,67,68)(H,69,70)/b20-19+,27-23+/t28-,29-,30-,31+,32-,37-,39+,40-,41-,43+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](Cc2c[NH]c3ccccc32)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3253726, "pref_name": "1-HEXANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUORO-N-METHYL-", "inchikey": "HPPDPHZGXWMRHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F13NO2S/c1-21-24(22,23)7(19,20)5(14,15)3(10,11)2(8,9)4(12,13)6(16,17)18/h21H,1H3", "smiles": "CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3252973, "pref_name": "7H-1,2,3-TRIAZOLO[4,5-D]PYRIMIDIN-7-ONE, 1,4,5,6-TETRAHYDRO-5-THIOXO-", "inchikey": "YLORBLDFYRRZLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3N5OS/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)", "smiles": "O=c1[nH]c(=S)nc2[nH][nH]nc12"}, {"compound_id": 3451549, "pref_name": "SHATAVAROSIDE B", "inchikey": "FFAHEGKVGQPZOA-UDXAFFTLSA-N", "inchi": "InChI=1S/C50H82O21/c1-20-8-13-50(64-17-20)21(2)32-29(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(70-46-40(60)37(57)35(55)30(16-51)67-46)41(61)42(69-45-38(58)34(54)28(52)18-62-45)31(68-47)19-63-44-39(59)36(56)33(53)22(3)65-44/h20-47,51-61H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36+,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50+/m0/s1", "smiles": "C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]7O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O"}, {"compound_id": 3218165, "pref_name": "3-METHYLPENTANE-1,2,5-TRIOL", "inchikey": "XCUKPLKWHIBYLO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O3/c1-5(2-3-7)6(9)4-8/h5-9H,2-4H2,1H3", "smiles": "OCCC(C)C(O)CO"}, {"compound_id": 3259693, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 22 EO", "inchikey": "WCILYZGTTBJOQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C62H126O23/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-64-21-23-66-25-27-68-29-31-70-33-35-72-37-39-74-41-43-76-45-47-78-49-51-80-53-55-82-57-59-84-61-62-85-60-58-83-56-54-81-52-50-79-48-46-77-44-42-75-40-38-73-36-34-71-32-30-69-28-26-67-24-22-65-20-18-63/h63H,2-62H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3123077, "pref_name": "AZD-9574", "inchikey": "WXRCLFFPZXJCLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F2N6O2/c1-12-20(30)27-18-14(25-12)4-3-13(17(18)22)11-28-7-9-29(10-8-28)16-6-5-15(21(31)24-2)26-19(16)23/h3-6H,7-11H2,1-2H3,(H,24,31)(H,27,30)", "smiles": "CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)CC2)c(F)n1"}, {"compound_id": 3438216, "pref_name": "ISONICOTINIC ACID-3-ETHOXY-4-HYDROXYBENZYLIDENEHYDRAZIDE", "inchikey": "QDODNKVJTNFMBK-LICLKQGHSA-N", "inchi": "InChI=1S/C15H15N3O3/c1-2-21-14-9-11(3-4-13(14)19)10-17-18-15(20)12-5-7-16-8-6-12/h3-10,19H,2H2,1H3,(H,18,20)/b17-10+", "smiles": "CCOc1cc(\\C=N\\NC(=O)c2ccncc2)ccc1O"}, {"compound_id": 3227146, "pref_name": "PHENOL, 2-METHYL-5-NITRO-", "inchikey": "UMFDLIXUUJMPSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3", "smiles": "Cc1c(O)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3201035, "pref_name": "N-(5-((4-CHLORO-6-((9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)BENZAMIDE", "inchikey": "KLZXJKYQYQZHKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H21ClN6O5/c39-36-43-37(41-26-17-6-13-22-28(26)32(47)21-12-5-4-11-20(21)31(22)46)45-38(44-36)42-27-18-8-15-24-30(27)34(49)23-14-7-16-25(29(23)33(24)48)40-35(50)19-9-2-1-3-10-19/h1-18H,(H,40,50)(H2,41,42,43,44,45)", "smiles": "Clc1nc(Nc2cccc3c2C(=O)c2c(c(NC(=O)c4ccccc4)ccc2)C3=O)nc(Nc2cccc3c2C(=O)c2c(cccc2)C3=O)n1"}, {"compound_id": 3259925, "pref_name": "2-BROMO-3,5-DIETHYLTOLUENE", "inchikey": "PCHKFCBEJVNWLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Br/c1-4-9-6-8(3)11(12)10(5-2)7-9/h6-7H,4-5H2,1-3H3", "smiles": "CCc1cc(CC)c(Br)c(C)c1"}, {"compound_id": 3204626, "pref_name": "ETHYL 4-FORMYLBENZOATE", "inchikey": "BHYVHYPBRYOMGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-7H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(C=O)cc1"}, {"compound_id": 3256910, "pref_name": "BENZYLDIETHYL[2-[(1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "RVNBHBGRVZNYOO-UHFFFAOYSA-M", "inchi": "InChI=1/C16H24NO2.ClH/c1-4-16(18)19-13-12-17(5-2,6-3)14-15-10-8-7-9-11-15;/h4,7-11H,1,5-6,12-14H2,2-3H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](CC=1C=CC=CC1)(CC)CC)C=C"}, {"compound_id": 3244000, "pref_name": "1H-PYRAZOL-5-AMINE, 3-METHYL-4-[[4-(METHYLSULFONYL)-2-NITROPHENYL]AZO]-1-PHENYL-", "inchikey": "BBCXHOYGGYKBRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N6O4S/c1-11-16(17(18)22(21-11)12-6-4-3-5-7-12)20-19-14-9-8-13(28(2,26)27)10-15(14)23(24)25/h3-10,18-19H,1-2H3/b18-17+,20-16+", "smiles": "CC1=NN(C(=N)/C/1=N/Nc1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])c1ccccc1"}, {"compound_id": 3444345, "pref_name": "4-[5-(4-CHLORO-PHENYLAMINO)-[1,3,4]THIADIAZOL-2-YLSULFANYL]-BENZENESULFONYLCHLORIDE", "inchikey": "OFZLHJZTWOIBFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2N3O2S3/c15-9-1-3-10(4-2-9)17-13-18-19-14(23-13)22-11-5-7-12(8-6-11)24(16,20)21/h1-8H,(H,17,18)", "smiles": "Clc1ccc(Nc2nnc(Sc3ccc(cc3)S(=O)(=O)Cl)s2)cc1"}, {"compound_id": 3199932, "pref_name": "3,3-DICHLOROPROPENOIC ACID", "inchikey": "YQYHCJZVJNOGBP-UPHRSURJSA-N", "inchi": "InChI=1S/C3H2Cl2O2/c4-1-2(5)3(6)7/h1H,(H,6,7)/b2-1-", "smiles": "OC(=O)/C(Cl)=C/Cl"}, {"compound_id": 3460082, "pref_name": "1-(4-BROMOPHENYL)-2-(1H-IMIDAZOL-1-YL)ETHANOL", "inchikey": "FAYROWPRGZRDEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11BrN2O/c12-10-3-1-9(2-4-10)11(15)7-14-6-5-13-8-14/h1-6,8,11,15H,7H2", "smiles": "OC(Cn1ccnc1)c2ccc(Br)cc2"}, {"compound_id": 3238347, "pref_name": "4-[4-[[5-(2-BROMOPROP-2-ENOYLAMINO)-2-SULFOPHENYL]DIAZENYL]-3-METHYL-5-OXO-4H-PYRAZOL-1-YL]-2,5-DICHLOROBENZENESULFONIC ACID", "inchikey": "LSMLYSMFJGHQSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14BrCl2N5O8S2/c1-8(20)18(28)23-10-3-4-15(36(30,31)32)13(5-10)24-25-17-9(2)26-27(19(17)29)14-6-12(22)16(7-11(14)21)37(33,34)35/h3-7,17H,1H2,2H3,(H,23,28)(H,30,31,32)(H,33,34,35)", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C(N=NC2C(=O)N(N=C2C)C3=CC(Cl)=C(C=C3Cl)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-])C(Br)=C"}, {"compound_id": 3448685, "pref_name": "8-CL-D-DIBOA", "inchikey": "WSYPKJIPQMYNKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO3/c9-5-2-1-3-6-8(5)13-4-7(11)10(6)12/h1-3,12H,4H2", "smiles": "ON1C(=O)COc2c(Cl)cccc12"}, {"compound_id": 3208070, "pref_name": "PERFLUOROHEXADECYL IODIDE", "inchikey": "LEILRZKFWLKYCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16F33I/c17-1(18,3(21,22)5(25,26)7(29,30)9(33,34)11(37,38)13(41,42)15(45,46)47)2(19,20)4(23,24)6(27,28)8(31,32)10(35,36)12(39,40)14(43,44)16(48,49)50", "smiles": "FC(I)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3429568, "pref_name": "3-{7-[(3-CHLOROBENZYL)METHYLAMINO]-HEPTYLOXY}XANTHEN-9-ONE ", "inchikey": "QWWJOLBHYPHYJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30ClNO3/c1-30(20-21-10-9-11-22(29)18-21)16-7-3-2-4-8-17-32-23-14-15-25-27(19-23)33-26-13-6-5-12-24(26)28(25)31/h5-6,9-15,18-19H,2-4,7-8,16-17,20H2,1H3", "smiles": "CN(CCCCCCCOc1ccc2C(=O)c3ccccc3Oc2c1)Cc4cccc(Cl)c4"}, {"compound_id": 3249882, "pref_name": "A-(METHYLSULPHINYL)TOLUENE", "inchikey": "LISVNGUOWUKZQY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10OS/c1-10(9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3", "smiles": "O=S(C)CC=1C=CC=CC1"}, {"compound_id": 3227497, "pref_name": "4'-T-BUTYL-2 , 3 , 4 , 5-TETRACHLOROBIPHENYL", "inchikey": "NUSVTHUAYFFDEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl4/c1-16(2,3)10-6-4-9(5-7-10)11-8-12(17)14(19)15(20)13(11)18/h4-8H,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)c2cc(Cl)c(Cl)c(Cl)c2Cl"}, {"compound_id": 3443664, "pref_name": "4-(5-CYANO-4-OXO-3-PHENYL-2-THIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-N-(4,6-DIMETHYL-PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "KFHURZAZASMGJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N6O3S2/c1-15-12-16(2)26-22(25-15)27-34(31,32)20-10-8-18(9-11-20)28-14-17(13-24)21(30)29(23(28)33)19-6-4-3-5-7-19/h3-12,14H,1-2H3,(H,25,26,27)", "smiles": "Cc1cc(C)nc(NS(=O)(=O)c2ccc(cc2)N3C=C(C#N)C(=O)N(C3=S)c4ccccc4)n1"}, {"compound_id": 3229625, "pref_name": "DI-1-PROPENYL SULFIDE, (E,E)-", "inchikey": "RJDJXOBGMMKPMH-GGWOSOGESA-N", "inchi": "InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-6H,1-2H3/b5-3+,6-4+", "smiles": "C/C=C/S/C=C/C"}, {"compound_id": 3209498, "pref_name": "AMMONIUM IRON (II) SULFATE HEXAHYDRATE", "inchikey": "MQLVWQSVRZVNIP-UHFFFAOYSA-L", "inchi": "InChI=1S/Fe.2H3N.2H2O4S.6H2O/c;;;2*1-5(2,3)4;;;;;;/h;2*1H3;2*(H2,1,2,3,4);6*1H2/q+2;;;;;;;;;;/p-2", "smiles": "[NH4+].[NH4+].O.O.O.O.O.O.[Fe++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O"}, {"compound_id": 3261857, "pref_name": "PHTHALIMIDE", "inchikey": "XKJCHHZQLQNZHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)", "smiles": "O=C(NC(=O)c1cccc2)c12"}, {"compound_id": 3457815, "pref_name": "2-(4-CHLOROBENZYLIDENE)-N-(2-CHLOROPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "ZXWSCQMEKONCDL-RQZCQDPDSA-N", "inchi": "InChI=1S/C14H11Cl2N3O/c15-11-7-5-10(6-8-11)9-17-19-14(20)18-13-4-2-1-3-12(13)16/h1-9H,(H2,18,19,20)/b17-9+", "smiles": "Clc1ccc(\\C=N\\NC(=O)Nc2ccccc2Cl)cc1"}, {"compound_id": 3445939, "pref_name": "2-(2-CHLOROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "BSMFMHNXXKRTHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClO2/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9H", "smiles": "Clc1ccccc1C2=CC(=O)c3ccccc3O2"}, {"compound_id": 3226222, "pref_name": "NOT AVAILABLE", "inchikey": "GDBQQVLCIARPGH-ULQDDVLXSA-N", "inchi": "InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1", "smiles": "CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C=O"}, {"compound_id": 3238011, "pref_name": "5-AZULENEMETHANOL, 1,2,3,3A,4,5,6,7(OR 1,2,3,4,5,6,7,8)-OCTAHYDRO-.ALPHA.,.ALPHA.,3,8-TETRAMETHYL-", "inchikey": "LGOFSGDSFQNIAT-UHFFFAOYNA-N", "inchi": "InChI=1S/C13H20O/c1-9-3-5-11(8-14)7-13-10(2)4-6-12(9)13/h3,6,10-11,13-14H,4-5,7-8H2,1-2H3/t10-,11-,13-/m1/s1", "smiles": "C[C@@H]1CC=C2[C@@H]1C[C@H](CO)CC=C2C"}, {"compound_id": 3258758, "pref_name": "2-METHOXYPYRAZINE", "inchikey": "WKSXRWSOSLGSTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3", "smiles": "COc1cnccn1"}, {"compound_id": 3194191, "pref_name": "2,5-CYCLOHEXADIENE-1,4-DIONE, 2,5-DIPHENYL-", "inchikey": "QYXHDJJYVDLECA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h1-12H", "smiles": "O=C1C=C(C(=O)C=C1c1ccccc1)c1ccccc1"}, {"compound_id": 3239749, "pref_name": "4,5,6,7-TETRAHYDRO-1H-INDAZOLE", "inchikey": "GDSQTWDUCDSZEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-2-4-7-6(3-1)5-8-9-7/h5H,1-4H2,(H,8,9)", "smiles": "C1CCc2c(C1)[nH]nc2"}, {"compound_id": 3204055, "pref_name": "ETHER, ETHYL ETHYNYL", "inchikey": "WMYNMYVRWWCRPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O/c1-3-5-4-2/h1H,4H2,2H3", "smiles": "CCOC#C"}, {"compound_id": 3248164, "pref_name": "PERFLUOROOCTANESULFONAMIDO ETHANOL", "inchikey": "AZJIYAIYELWMPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6F17NO3S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)32(30,31)28-1-2-29/h28-29H,1-2H2", "smiles": "FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(NCCO)=O"}, {"compound_id": 3258238, "pref_name": "7-HYDROXY-8-[[4-(PHENYLAZO)PHENYL]AZO]NAPHTHALENE-1,3-DISULPHONIC ACID", "inchikey": "PIEQFSVTZMAUJA-UHFFFAOYSA-N", "inchi": "InChI=1/C22H16N4O7S2/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15/h1-13,27H,(H,28,29,30)(H,31,32,33)", "smiles": "OS(=O)(=O)c4cc3ccc(O)c(N=Nc2ccc(N=Nc1ccccc1)cc2)c3c(c4)S(O)(=O)=O"}, {"compound_id": 3193260, "pref_name": "N,N-DIETHYL-4-NITROSO-O-TOLUIDINE", "inchikey": "MANVNUMIDMOMOS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16N2O/c1-4-13(5-2)11-7-6-10(12-14)8-9(11)3/h6-8H,4-5H2,1-3H3", "smiles": "O=NC1=CC=C(C(=C1)C)N(CC)CC"}, {"compound_id": 3430683, "pref_name": "3-(2-(HYDROXYIMINO)-2-PHENYLETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "KPEWBHRDJZLSNX-CLCOLTQESA-N", "inchi": "InChI=1S/C23H17NO4/c25-21-18-13-7-8-14-20(18)28-22(17-11-5-2-6-12-17)23(21)27-15-19(24-26)16-9-3-1-4-10-16/h1-14,26H,15H2/b24-19-", "smiles": "O\\N=C(\\COC1=C(Oc2ccccc2C1=O)c3ccccc3)/c4ccccc4"}, {"compound_id": 3228189, "pref_name": "3-CHLORO-4-METHYLBENZYL ALCOHOL", "inchikey": "NLRJZTGNCBMNKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-6-2-3-7(5-10)4-8(6)9/h2-4,10H,5H2,1H3", "smiles": "Cc1ccc(CO)cc1Cl"}, {"compound_id": 3249517, "pref_name": "CINERIN II", "inchikey": "SHCRDCOTRILILT-WOBDGSLYSA-N", "inchi": "InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1", "smiles": "COC(=O)/C(=C/[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)C/C=CC)C1(C)C)/C"}, {"compound_id": 3226917, "pref_name": "D-DELTA-TOCOPHEROL", "inchikey": "GZIFEOYASATJEH-VHFRWLAGSA-N", "inchi": "InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1", "smiles": "CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3455324, "pref_name": "N-SEC-BUTYL-2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "NTECLXIGIZKDNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClNO/c1-5-13(4)18(15(19)11-17)16(12(2)3)14-9-7-6-8-10-14/h6-10,13H,5,11H2,1-4H3", "smiles": "CCC(C)N(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3205696, "pref_name": "2-METHYL-3-(2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YLIDENE)PROPANOL", "inchikey": "RVYMPTPRZXBDOF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-10(9-14)8-12-11(2)6-5-7-13(12,3)4/h6,8,10,14H,5,7,9H2,1-4H3", "smiles": "OCC(C=C1C(=CCCC1(C)C)C)C"}, {"compound_id": 3210385, "pref_name": "C.I. DISPERSE RED 1", "inchikey": "FOQABOMYTOFLPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3/b18-17-", "smiles": "CCN(CCO)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3258062, "pref_name": "ACETAMIDE, N-(2-ETHOXYPHENYL)-", "inchikey": "SQRTWLGWCOJOTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-3-13-10-7-5-4-6-9(10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)", "smiles": "CCOc1ccccc1NC(=O)C"}, {"compound_id": 3261053, "pref_name": "3-ALLYL-2-[[4,5-DIPHENYL-3-(4-SULPHONATOBUTYL)THIAZOL-2(3H)-YLIDENE]METHYL]-5-[(1-ETHYLQUINOLIN-4(1H)-YLIDENE)ETHYLIDENE]-4-OXOTHIAZOLIUM", "inchikey": "NGFPKWMJFUXGDD-UHFFFAOYSA-N", "inchi": "InChI=1/C39H37N3O4S3/c1-3-24-42-36(47-34(39(42)43)22-21-29-23-26-40(4-2)33-20-12-11-19-32(29)33)28-35-41(25-13-14-27-49(44,45)46)37(30-15-7-5-8-16-30)38(48-35)31-17-9-6-10-18-31/h3,5-12,15-23,26,28H,1,4,13-14,24-25,27H2,2H3", "smiles": "O=C1C(SC(C=C2SC(C=3C=CC=CC3)=C(C=4C=CC=CC4)N2CCCCS(=O)(=O)[O-])=[N+]1CC=C)=CC=C5C=CN(C=6C=CC=CC56)CC"}, {"compound_id": 3459239, "pref_name": "3-METHYL-7-(4-METHOXYPHENYL)-8,9-DIPHENYL-7H-PYRROLO[3,2-E][1,2,4]TRIAZOLO[4,3-C]PYRIMIDINE", "inchikey": "COARUJRCBKZHAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N5O/c1-18-29-30-27-24-23(19-9-5-3-6-10-19)25(20-11-7-4-8-12-20)32(26(24)28-17-31(18)27)21-13-15-22(33-2)16-14-21/h3-17,24,26H,1-2H3", "smiles": "COc1ccc(cc1)N2C3N=Cn4c(C)nnc4C3C(=C2c5ccccc5)c6ccccc6"}, {"compound_id": 3257770, "pref_name": "3-BENZYLOXY-2-PYRIDYLAMINE", "inchikey": "NMCBWICNRJLKKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)", "smiles": "Nc1ncccc1OCc1ccccc1"}, {"compound_id": 3457671, "pref_name": "2-(BENZOTHIAZOL-2-YL)-1-(3-METHYL-2,6-DIPHENYLPIPERIDIN-4-YLIDENE)HYDRAZINE", "inchikey": "JVQNVPQGUYDNCV-SGWCAAJKSA-N", "inchi": "InChI=1S/C25H24N4S/c1-17-21(28-29-25-27-20-14-8-9-15-23(20)30-25)16-22(18-10-4-2-5-11-18)26-24(17)19-12-6-3-7-13-19/h2-15,17,22,24,26H,16H2,1H3,(H,27,29)/b28-21+", "smiles": "CC1C(NC(C/C/1=N\\Nc2nc3ccccc3s2)c4ccccc4)c5ccccc5"}, {"compound_id": 3243973, "pref_name": "TRIGEVOLOL", "inchikey": "DPSZCDLTWOSLJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O7/c1-27-10-11-29-16-2-4-17(5-3-16)30-14-15(24)13-23-8-9-28-18-6-7-20(25)19(12-18)21(22)26/h2-7,12,15,23-25H,8-11,13-14H2,1H3,(H2,22,26)", "smiles": "COCCOc1ccc(OCC(O)CNCCOc2ccc(O)c(c2)C(N)=O)cc1"}, {"compound_id": 3245057, "pref_name": "ETHANETHIOIC ACID, S-[2-[(5-CHLORO-2-HYDROXY-4-METHYLPHENYL)AMINO]-2-OXOETHYL] ESTER", "inchikey": "MRMIFRUIXQBIGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO3S/c1-6-3-10(15)9(4-8(6)12)13-11(16)5-17-7(2)14/h3-4,15H,5H2,1-2H3,(H,13,16)", "smiles": "CC(=O)SCC(=O)Nc1cc(Cl)c(C)cc1O"}, {"compound_id": 3245624, "pref_name": "HOQUIZIL", "inchikey": "YRTMGQYDLITGNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N4O5/c1-19(2,25)11-28-18(24)23-7-5-22(6-8-23)17-13-9-15(26-3)16(27-4)10-14(13)20-12-21-17/h9-10,12,25H,5-8,11H2,1-4H3", "smiles": "COc1cc2ncnc(N3CCN(CC3)C(=O)OCC(C)(C)O)c2cc1OC"}, {"compound_id": 3446134, "pref_name": "N-(5-P-TOLYLSULFANYL)-[1,3,4]THIADIAZOL-2YL]-BENZAMIDE", "inchikey": "FGJDOJUQBWCVMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3OS2/c1-11-7-9-13(10-8-11)21-16-19-18-15(22-16)17-14(20)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,18,20)", "smiles": "Cc1ccc(Sc2nnc(NC(=O)c3ccccc3)s2)cc1"}, {"compound_id": 3218194, "pref_name": "4-OCTANOL, 3-AMINO-", "inchikey": "AHZILZSKKSPIKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO/c1-3-5-6-8(10)7(9)4-2/h7-8,10H,3-6,9H2,1-2H3", "smiles": "CCCCC(O)C(N)CC"}, {"compound_id": 3429916, "pref_name": "4'-HYDROXYWOGONIN", "inchikey": "OEZZJTAJYYSQKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3", "smiles": "COc1c(O)cc(O)c2C(=O)C=C(Oc12)c3ccc(O)cc3"}, {"compound_id": 3440200, "pref_name": "METHYL N-(1-(4-CHLOROPHENYL)-3-(2,6-DICHLOROBENZOYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "NQXRIKSNHWFKBR-BHGWPJFGSA-N", "inchi": "InChI=1S/C19H17Cl3N4O4S2/c1-11(31-3)24-30-19(29)25(2)32-26(13-9-7-12(20)8-10-13)18(28)23-17(27)16-14(21)5-4-6-15(16)22/h4-10H,1-3H3,(H,23,27,28)/b24-11+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1c(Cl)cccc1Cl)c2ccc(Cl)cc2)\\C"}, {"compound_id": 3242270, "pref_name": "3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE", "inchikey": "SXJYSIBLFGQAND-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H", "smiles": "FC(F)(F)c1cccc(c1)N=C=O"}, {"compound_id": 3434950, "pref_name": "1-(4-BROMO-2-(ISOPROPYLCARBAMOYL)-6-METHYLPHENYL)-3-(3-CHLORO-1-(3-CHLORO-2-PYRIDYL)-1H-PYRAZOLE-5-CARBONYL)THIOUREA", "inchikey": "VSECYSJRQPZRGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19BrCl2N6O2S/c1-10(2)26-19(31)13-8-12(22)7-11(3)17(13)27-21(33)28-20(32)15-9-16(24)29-30(15)18-14(23)5-4-6-25-18/h4-10H,1-3H3,(H,26,31)(H2,27,28,32,33)", "smiles": "CC(C)NC(=O)c1cc(Br)cc(C)c1NC(=S)NC(=O)c2cc(Cl)nn2c3ncccc3Cl"}, {"compound_id": 3454485, "pref_name": "(E)-METHYL 2-(2-((3-CHLORO-4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "OFFPLXXNNRNSCF-LDADJPATSA-N", "inchi": "InChI=1S/C22H19ClO6/c1-13-16-9-8-15(10-19(16)29-22(25)20(13)23)28-11-14-6-4-5-7-17(14)18(12-26-2)21(24)27-3/h4-10,12H,11H2,1-3H3/b18-12+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C(=C(Cl)C(=O)Oc3c2)C"}, {"compound_id": 3229546, "pref_name": "VORICONAZOLE N-OXIDE", "inchikey": "KPLFPLUCFPRUHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3", "smiles": "CC(c1nc[n+]([O-])cc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F"}, {"compound_id": 3254655, "pref_name": "TITANIUM, TETRAKIS(2,4-PENTANEDIONATO)-", "inchikey": "QMJUQLJXRRGCJS-UHFFFAOYSA-N", "inchi": "InChI=1S/4C5H7O2.Ti/c4*1-4(6)3-5(2)7;/h4*3H,1-2H3;/q4*-1;+4", "smiles": "[Ti+4].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O"}, {"compound_id": 3443008, "pref_name": "METHYL 2-(2-(1,7'-DIMETHYL-2'-PROPYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)ETHOXY)-5-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)BENZOATE", "inchikey": "UGCQXMLNDCDBGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H33N5O5S/c1-5-8-28-35-29-19(2)15-21(30-34-23-9-6-7-10-24(23)37(30)3)18-25(29)38(28)13-14-43-26-12-11-20(16-22(26)32(40)42-4)17-27-31(39)36-33(41)44-27/h6-7,9-12,15-16,18,27H,5,8,13-14,17H2,1-4H3,(H,36,39,41)", "smiles": "CCCc1nc2c(C)cc(cc2n1CCOc3ccc(CC4SC(=O)NC4=O)cc3C(=O)OC)c5nc6ccccc6n5C"}, {"compound_id": 3211460, "pref_name": "KARLOTOXIN-2", "inchikey": "KXZUDPZWHWYFBO-UREYIDQPSA-N", "inchi": 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"COc1cccc(\\C=C\\C(=O)c2ccc[nH]2)c1"}, {"compound_id": 3456731, "pref_name": "(R)-6-ETHOXY-2,3-DIMETHOXYPHENANTHRO[9,10-B]-INDOLIZIDINE", "inchikey": "KOPYHSCOVDZYAS-OAHLLOKOSA-N", "inchi": "InChI=1S/C24H27NO3/c1-4-28-16-7-8-17-19(11-16)21-13-24(27-3)23(26-2)12-20(21)18-10-15-6-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1", "smiles": "CCOc1ccc2c3CN4CCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3435734, "pref_name": "N-[4-(4-BROMO-PHENYL)-THIAZOL-2-YL]-N'-PHENYL-[1,3,4]THIADIAZOLE-2,5-DIAMINE", "inchikey": "WZYDTDQXRZMTMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12BrN5S2/c18-12-8-6-11(7-9-12)14-10-24-15(20-14)21-17-23-22-16(25-17)19-13-4-2-1-3-5-13/h1-10H,(H,19,22)(H,20,21,23)", "smiles": "Brc1ccc(cc1)c2csc(Nc3nnc(Nc4ccccc4)s3)n2"}, {"compound_id": 3446854, "pref_name": "2-BROMO-1-(6-(METHYLTHIO)NAPHTHALEN-2-YL)ETHANONE", "inchikey": "LKZLFHXHDRHUAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrOS/c1-16-12-5-4-9-6-11(13(15)8-14)3-2-10(9)7-12/h2-7H,8H2,1H3", "smiles": "CSc1ccc2cc(ccc2c1)C(=O)CBr"}, {"compound_id": 3253858, "pref_name": "CAMPHENOL", "inchikey": "CFXJOMGPUADAJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-6-8-4-7(5-9(8)11)10(6,2)3/h7-9,11H,1,4-5H2,2-3H3", "smiles": "CC1(C2CC(C1=C)C(C2)O)C"}, {"compound_id": 3438185, "pref_name": "4,4'-(4-OXO-1-PHENYL-1,4-DIHYDROQUINOLINE-3,6-DIYL)BIS(2-HYDROXY-4-OXOBUT-2-ENOIC ACID)", "inchikey": "YIGHBINYIQKXLX-QJUDHZBZSA-N", "inchi": "InChI=1S/C23H15NO9/c25-17(9-19(27)22(30)31)12-6-7-16-14(8-12)21(29)15(18(26)10-20(28)23(32)33)11-24(16)13-4-2-1-3-5-13/h1-11,27-28H,(H,30,31)(H,32,33)/b19-9-,20-10-", "smiles": "OC(=O)\\C(=C\\C(=O)C1=CN(c2ccccc2)c3ccc(cc3C1=O)C(=O)\\C=C(/O)\\C(=O)O)\\O"}, {"compound_id": 3455452, "pref_name": "N-(2-CHLOROPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "INMSNDAHAQBGQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClF3N2O3/c1-8-12(14(16,17)18)19-23-13(8)22-7-11(21)20(2)10-6-4-3-5-9(10)15/h3-6H,7H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2ccccc2Cl"}, {"compound_id": 3448878, "pref_name": "6-METHYL-1-(2,4,5-TRICHLOROPHENYL)-3-(5-(3-(TRIFLUOROMETHYL)PHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)PYRIDAZIN-4(1H)-ONE", "inchikey": "WHLLPEZRJDILRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11Cl3F3N5OS/c1-9-5-16(32)17(30-31(9)15-8-13(22)12(21)7-14(15)23)18-28-29-19(33-18)27-11-4-2-3-10(6-11)20(24,25)26/h2-8H,1H3,(H,27,29)", "smiles": "CC1=CC(=O)C(=NN1c2cc(Cl)c(Cl)cc2Cl)c3nnc(Nc4cccc(c4)C(F)(F)F)s3"}, {"compound_id": 3446166, "pref_name": "2-(N'-(2-NITRO-BENZYLIDENE-HYDRAZINO)-3-(3-METHOXYPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "RKUNYMJEACNMSR-UCQKPKSFSA-N", "inchi": "InChI=1S/C22H17N5O4/c1-31-17-9-6-8-16(13-17)26-21(28)18-10-3-4-11-19(18)24-22(26)25-23-14-15-7-2-5-12-20(15)27(29)30/h2-14H,1H3,(H,24,25)/b23-14-", "smiles": "COc1cccc(c1)N2C(=Nc3ccccc3C2=O)N\\N=C/c4ccccc4[N+](=O)[O-]"}, {"compound_id": 3443701, "pref_name": "16BETA-PIPERIDINO-3BETA-PYRROIDINO-5ALPHA-ANDROSTAN-17BETA-OL DIMETHIODIDE", "inchikey": "BWCUWSRDKZYCKZ-NTPIQVHXSA-N", "inchi": "InChI=1S/C28H48N2O.CH3I/c1-27-12-10-21(29-14-6-7-15-29)18-20(27)8-9-22-23(27)11-13-28(2)24(22)19-25(26(28)31)30-16-4-3-5-17-30;1-2/h20-26,31H,3-19H2,1-2H3;1H3/t20-,21-,22+,23-,24-,25-,26-,27-,28-;/m0./s1", "smiles": "CI.C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@@H](O)[C@H](C[C@@H]34)N5CCCCC5)N6CCCC6"}, {"compound_id": 3223746, "pref_name": "ACOIN", "inchikey": "VKLAGALIHQDMTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O3/c1-4-29-22-15-9-19(10-16-22)26-23(24-17-5-11-20(27-2)12-6-17)25-18-7-13-21(28-3)14-8-18/h5-16H,4H2,1-3H3,(H2,24,25,26)", "smiles": "CCOc1ccc(cc1)N=C(Nc1ccc(OC)cc1)Nc1ccc(OC)cc1"}, {"compound_id": 3229490, "pref_name": "THIOUREA, (3-METHYLPHENYL)- (9CI)", "inchikey": "JODPVHLKQIOIIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)", "smiles": "Cc1cccc(NC(=S)N)c1"}, {"compound_id": 3256046, "pref_name": "O-PHTHALIC ACID-2,2-TRIETHYLENEGLYCOL BENZOATE, COPOLYMER", "inchikey": "VINKHHXFCAPVEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5.C8H6O4/c14-6-7-16-8-9-17-10-11-18-13(15)12-4-2-1-3-5-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-5,14H,6-11H2;1-4H,(H,9,10)(H,11,12)", "smiles": "OC(=O)C1=CC=CC=C1C(O)=O.OCCOCCOCCOC(=O)C1=CC=CC=C1"}, {"compound_id": 3455313, "pref_name": "2-CHLORO-N-(1-PHENYLVINYL)-N-((TETRAHYDROFURAN-2-YL)METHYL)ACETAMIDE", "inchikey": "XJVVZOXUNRVDAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClNO2/c1-12(13-6-3-2-4-7-13)17(15(18)10-16)11-14-8-5-9-19-14/h2-4,6-7,14H,1,5,8-11H2", "smiles": "ClCC(=O)N(CC1CCCO1)C(=C)c2ccccc2"}, {"compound_id": 3216833, "pref_name": "ISOPROPYL-2-(1,3-DITHIETANE-2-YLIDENE)-2-[N-(4-METHYLTHIAZOL-2-YL)CARBAMOYL]ACETATE", "inchikey": "WOUUWUGULFOVHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)", "smiles": "CC(C)OC(=O)C(C(=O)Nc1scc(C)n1)=C2SCS2"}, {"compound_id": 3446026, "pref_name": "2-(2-((E)-5-(4-HYDROXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETAMIDO)BENZAMIDE", "inchikey": "PYPAURUOEGOSBP-OQLLNIDSSA-N", "inchi": "InChI=1S/C19H15N3O5S/c20-17(25)13-3-1-2-4-14(13)21-16(24)10-22-18(26)15(28-19(22)27)9-11-5-7-12(23)8-6-11/h1-9,23H,10H2,(H2,20,25)(H,21,24)/b15-9+", "smiles": "NC(=O)c1ccccc1NC(=O)CN2C(=O)S\\C(=C\\c3ccc(O)cc3)\\C2=O"}, {"compound_id": 3224933, "pref_name": "1-ETHYLBENZ(CD)INDOL-2(1H)-ONE", "inchikey": "BYZKRKXJSNSHEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO/c1-2-14-11-8-4-6-9-5-3-7-10(12(9)11)13(14)15/h3-8H,2H2,1H3", "smiles": "CCn1c(=O)c2cccc3c2c1ccc3"}, {"compound_id": 3194361, "pref_name": "MORPHOLINE, 4-HEXADECYL-", "inchikey": "JCTYXESWNZITDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22-20-18-21/h2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCN1CCOCC1"}, {"compound_id": 3194921, "pref_name": "CYCLOOCTENE", "inchikey": "URYYVOIYTNXXBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2", "smiles": "C1CCCC=CCC1"}, {"compound_id": 3236593, "pref_name": "2-METHOXYTETRAHYDROFURAN", "inchikey": "OKAMTPRCXVGTND-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2/c1-6-5-3-2-4-7-5/h5H,2-4H2,1H3", "smiles": "O(C)C1OCCC1"}, {"compound_id": 3215086, "pref_name": "2-IODO-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-TRIDECAFLUORONONYL)ACETAMIDE", "inchikey": "SAQMTNGZQLPXJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9F13INO/c12-6(13,2-1-3-26-5(27)4-25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2,(H,26,27)", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCNC(=O)CI"}, {"compound_id": 3261215, "pref_name": "2,4-DICHLOROSTYRENE", "inchikey": "OMNYXCUDBQKCMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2/c1-2-6-3-4-7(9)5-8(6)10/h2-5H,1H2", "smiles": "Clc1cc(Cl)c(C=C)cc1"}, {"compound_id": 3238554, "pref_name": "2-(4-METHYL-3-CYCLOHEXEN-1-YL)PROPANE-1,2-DIOL", "inchikey": "ZJALAEQNHJQSTN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-8-3-5-9(6-4-8)10(2,12)7-11/h3,9,11-12H,4-7H2,1-2H3", "smiles": "OCC(O)(C)C1CC=C(C)CC1"}, {"compound_id": 3254253, "pref_name": "3-(3,4-DIMETHOXYPHENYL)-N-[2-(3,4-DIMETHOXYPHENYL)-ETHYL]-ACRYLAMIDE", "inchikey": "OZNUPWACHHUIKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)", "smiles": "COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC"}, {"compound_id": 3243229, "pref_name": "1,1,3,3-TETRAMETHYLDISILOXANE", "inchikey": "NVYQDQZEMGUESH-UHFFFAOYSA-N", "inchi": "InChI=1/C4H14OSi2/c1-6(2)5-7(3)4/h6-7H,1-4H3", "smiles": "O([SiH](C)C)[SiH](C)C"}, {"compound_id": 3261080, "pref_name": "2-CYCLOPENTEN-1-ONE, 2,3-DIHYDROXY-4,4,5,5-TETRAMETHYL-", "inchikey": "XBDZRROTFKRVES-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O3/c1-8(2)6(11)5(10)7(12)9(8,3)4/h10-11H,1-4H3", "smiles": "CC1(C)C(=C(O)C(=O)C1(C)C)O"}, {"compound_id": 3434176, "pref_name": "PROPYL 7-AMINO-8-PROPOXYPHENAZINE-1-CARBOXYLATE", "inchikey": "BMAFEWCDFLEHQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O3/c1-3-8-24-17-11-16-15(10-13(17)20)21-14-7-5-6-12(18(14)22-16)19(23)25-9-4-2/h5-7,10-11H,3-4,8-9,20H2,1-2H3", "smiles": "CCCOC(=O)c1cccc2nc3cc(N)c(OCCC)cc3nc12"}, {"compound_id": 3452620, "pref_name": "N'-(1-METHYLETHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "UCLAMDKYEJJLME-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7F3N4OS/c1-3(2)11-13-6(15)4-5(7(8,9)10)12-14-16-4/h1-2H3,(H,13,15)", "smiles": "CC(=NNC(=O)c1snnc1C(F)(F)F)C"}, {"compound_id": 3255028, "pref_name": "6-AMINO-4-HYDROXY-5-[[2-(PHENYLSULPHONYL)PHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "MAUHYLITSXECQK-UHFFFAOYSA-N", "inchi": "InChI=1/C22H17N3O6S2/c23-17-11-10-14-12-16(33(29,30)31)13-19(26)21(14)22(17)25-24-18-8-4-5-9-20(18)32(27,28)15-6-2-1-3-7-15/h1-13,26H,23H2,(H,29,30,31)", "smiles": "O=S(=O)(c1ccccc1)c4ccccc4N=Nc2c(N)ccc3cc(cc(O)c23)S(O)(=O)=O"}, {"compound_id": 3208255, "pref_name": "ACEXAMIC ACID", "inchikey": "WDSCBUNMANHPFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)", "smiles": "CC(=O)NCCCCCC(=O)O"}, {"compound_id": 3200933, "pref_name": "PEG-6 ISOLAURYL THIOETHER", "inchikey": "BXSSNHYHHLFNAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O2S/c1-2-3-4-5-6-7-8-9-10-11-15-19-16-14-18-13-12-17/h17H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCSCCOCCO"}, {"compound_id": 3230255, "pref_name": "3,7-DIMETHYLOCT-1-EN-3-YL ACETATE", "inchikey": "DMSMQGBPJBKXNU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,10H,1,7-9H2,2-5H3", "smiles": "O=C(OC(C=C)(C)CCCC(C)C)C"}, {"compound_id": 2123237, "pref_name": "BROMODIPHENHYDRAMINE HYDROCHLORIDE", "inchikey": "ZQDJSWUEGOYDGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H", "smiles": "CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1.Cl"}, {"compound_id": 3455489, "pref_name": "N-(1-((6-CHLORO-5-CYANOPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "XNMRXBUOPWDAFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN6O2/c11-9-8(4-12)3-7(5-14-9)6-16-2-1-13-10(16)15-17(18)19/h3,5H,1-2,6H2,(H,13,15)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1Cc2cnc(Cl)c(c2)C#N"}, {"compound_id": 2125235, "pref_name": "SILODOSIN", "inchikey": "PNCPYILNMDWPEY-QGZVFWFLSA-N", "inchi": "InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1", "smiles": "C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F"}, {"compound_id": 3436802, "pref_name": "6-IODO-2-[2-(PHENYLAMINO)BENZYL]-3-[5-(2-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL-AMINO]QUINAZOLIN-4(3H)-ONE", "inchikey": "RNVNDLGUINDCSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24IN7O3/c31-20-14-15-25-23(17-20)30(39)37(36-28-18-26(34-35-28)22-11-5-7-13-27(22)38(40)41)29(33-25)16-19-8-4-6-12-24(19)32-21-9-2-1-3-10-21/h1-15,17,26,32,34H,16,18H2,(H,35,36)", "smiles": "[O-][N+](=O)c1ccccc1C2CC(=NN2)NN3C(=Nc4ccc(I)cc4C3=O)Cc5ccccc5Nc6ccccc6"}, {"compound_id": 3432377, "pref_name": "(E)-3-(PHENYL)-1-(FURAN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "QHSCPZNCMULPEF-CMDGGOBGSA-N", "inchi": "InChI=1S/C13H10O2/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-10H/b9-8+", "smiles": "O=C(\\C=C\\c1ccccc1)c2occc2"}, {"compound_id": 3225951, "pref_name": "3-METHYL-4-NITROBENZOYL CHLORIDE", "inchikey": "DUEGOHNPUBPUIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO3/c1-5-4-6(8(9)11)2-3-7(5)10(12)13/h2-4H,1H3", "smiles": "Cc1c(ccc(c1)C(=O)Cl)[N+](=O)[O-]"}, {"compound_id": 3458307, "pref_name": "N-(7-CHLOROQUINOLIN-4-YL)-4-(4-((4-HYDROXYPHENYL)AMINO)-6-((4-NITROPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)PIPERAZINE-1-CARBOTHIOAMIDE", "inchikey": "YNPMZALNNAVHAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H25ClN10O3S/c30-18-1-10-23-24(11-12-31-25(23)17-18)34-29(44)39-15-13-38(14-16-39)28-36-26(32-19-2-6-21(7-3-19)40(42)43)35-27(37-28)33-20-4-8-22(41)9-5-20/h1-12,17,41H,13-16H2,(H,31,34,44)(H2,32,33,35,36,37)", "smiles": "Oc1ccc(Nc2nc(Nc3ccc(cc3)[N+](=O)[O-])nc(n2)N4CCN(CC4)C(=S)Nc5ccnc6cc(Cl)ccc56)cc1"}, {"compound_id": 3244852, "pref_name": "C13, 4 EO CARBOXYMETHYLATED ACID", "inchikey": "YGNNWPABJOELRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-14-15-25-16-17-26-18-19-27-20-21(22)23/h2-20H2,1H3,(H,22,23)", "smiles": "O=C(O)COCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3218530, "pref_name": "METHYL 2-FLUORO-4-NITROBENZOATE", "inchikey": "KJCVCRCYCOWPFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6FNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3", "smiles": "COC(=O)c1c(F)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3433688, "pref_name": "4-CHLORO-N-(2-(2-OXOAZACYCLOTRIDECAN-1-YL)ETHYL)BENZENESULFONAMIDE", "inchikey": "BPMNGXCXEWFMFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31ClN2O3S/c21-18-11-13-19(14-12-18)27(25,26)22-15-17-23-16-9-7-5-3-1-2-4-6-8-10-20(23)24/h11-14,22H,1-10,15-17H2", "smiles": "Clc1ccc(cc1)S(=O)(=O)NCCN2CCCCCCCCCCCC2=O"}, {"compound_id": 3244992, "pref_name": "2-[(2-METHYLACRYLOYL)OXY]ETHANESULFONIC ACID", "inchikey": "DDFZXEVRGBYWSN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O5S/c1-4(2)6(7)11-5(3)12(8,9)10/h5H,1H2,2-3H3,(H,8,9,10)", "smiles": "O=C(OC(C)S(=O)(=O)O)C(=C)C"}, {"compound_id": 3219168, "pref_name": "3-O-METHOXYESTRONE", "inchikey": "YBCPNMOFBUWYTP-QPWUGHHJSA-N", "inchi": "InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)O)OC)[C@@H]1CCC2=O"}, {"compound_id": 3259063, "pref_name": "3-(O-METHOXYPHENYL)PROPIONIC ACID", "inchikey": "XSZSNLOPIWWFHS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)", "smiles": "O=C(O)CCC=1C=CC=CC1OC"}, {"compound_id": 3229443, "pref_name": "GLYCINE, N-[(1,1-DIMETHYLETHOXY)CARBONYL]-N-METHYL-", "inchikey": "YRXIMPFOTQVOHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9(4)5-6(10)11/h5H2,1-4H3,(H,10,11)", "smiles": "CN(CC(=O)[O-])C(=O)OC(C)(C)C"}, {"compound_id": 3253790, "pref_name": "ISONONYL ALCOHOL", "inchikey": "QDTDKYHPHANITQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-9(2)7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3", "smiles": "CC(C)CCCCCCO"}, {"compound_id": 3429392, "pref_name": "4-PHENYL-2-M-TOLYL-4,5-DIHYDROOXAZOLE", "inchikey": "OHUQDMYICXLYFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO/c1-12-6-5-9-14(10-12)16-17-15(11-18-16)13-7-3-2-4-8-13/h2-10,15H,11H2,1H3", "smiles": "Cc1cccc(c1)C2=NC(CO2)c3ccccc3"}, {"compound_id": 3207099, "pref_name": "2,5-DIHYDROXY-P-BENZENEDIACETIC ACID", "inchikey": "MCLKERLHVBEZIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O6/c11-7-1-5(3-9(13)14)8(12)2-6(7)4-10(15)16/h1-2,11-12H,3-4H2,(H,13,14)(H,15,16)", "smiles": "OC(=O)Cc1cc(O)c(CC(=O)O)cc1O"}, {"compound_id": 3198707, "pref_name": "3-ISOPROPYLGLUTARIC ACID", "inchikey": "UCKCQQMLUHXLCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-5(2)6(3-7(9)10)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)", "smiles": "CC(C)C(CC(=O)O)CC(=O)O"}, {"compound_id": 3235232, "pref_name": "BENZAMIDE, N-[3-[(2-HYDROXYETHYL)SULFONYL]PHENYL]-4-NITRO-", "inchikey": "QJFXNNDXHRPNFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O6S/c18-8-9-24(22,23)14-3-1-2-12(10-14)16-15(19)11-4-6-13(7-5-11)17(20)21/h1-7,10,18H,8-9H2,(H,16,19)", "smiles": "OCCS(=O)(=O)c1cc(NC(=O)c2ccc(cc2)[N+](=O)[O-])ccc1"}, {"compound_id": 3447545, "pref_name": "5-((2-(METHOXYCARBONYL)HYDRAZONO)METHYL)BENZO[C][1,2,5]OXADIAZOLE 1-OXIDE", "inchikey": "QJYZJQZMQLLVLF-BJMVGYQFSA-N", "inchi": "InChI=1S/C9H8N4O4/c1-16-9(14)11-10-5-6-2-3-8-7(4-6)12-17-13(8)15/h2-5H,1H3,(H,11,14)/b10-5+", "smiles": "COC(=O)N\\N=C\\c1ccc2c(c1)no[n+]2[O-]"}, {"compound_id": 3256170, "pref_name": "4-BROMO-M-XYLENE", "inchikey": "YSFLQVNTBBUKEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Br/c1-6-3-4-8(9)7(2)5-6/h3-5H,1-2H3", "smiles": "Cc1ccc(Br)c(C)c1"}, {"compound_id": 3438703, "pref_name": "7-BUTOXY-4,5-DIHYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBOXYLIC ACID", "inchikey": "ZVCSTNIUBAMDQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O7/c1-2-3-4-26-10-7-12-16(14(21)8-10)18(23)15-11(17(12)22)5-9(19(24)25)6-13(15)20/h5-8,20-21H,2-4H2,1H3,(H,24,25)", "smiles": "CCCCOc1cc(O)c2C(=O)c3c(O)cc(cc3C(=O)c2c1)C(=O)O"}, {"compound_id": 3250232, "pref_name": "3-AMINOSALICYLIC ACID", "inchikey": "IQGMRVWUTCYCST-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11)", "smiles": "C1=CC(=C(C(=C1)N)O)C(=O)O"}, {"compound_id": 3239856, "pref_name": "PENIMOCYCLINE", "inchikey": "ZVVMCQBZCQRRME-LHPFHTGGSA-N", "inchi": "InChI=1/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40,45,47-48,55-56H,14-15H2,1-5H3,(H,41,50)(H,42,51)(H,53,54)", "smiles": "O=C(O)C1N2C(=O)C(NC(=O)C(NCNC(=O)C=3C(=O)C4(O)C(O)=C5C(=O)C=6C(O)=CC=CC6C(O)(C)C5CC4C(C3O)N(C)C)C=7C=CC=CC7)C2SC1(C)C"}, {"compound_id": 3212136, "pref_name": "2,5,8,11,14,17,20-HEPTAOXAHENICOSANE", "inchikey": "VMCIKMLQXFLKAX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30O7/c1-15-3-5-17-7-9-19-11-13-21-14-12-20-10-8-18-6-4-16-2/h3-14H2,1-2H3", "smiles": "O(C)CCOCCOCCOCCOCCOCCOC"}, {"compound_id": 3239535, "pref_name": "ETHANIMIDAMIDE, N,N'-DIPHENYL-", "inchikey": "CLWIJUQLAFJNOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2/c1-12(15-13-8-4-2-5-9-13)16-14-10-6-3-7-11-14/h2-11H,1H3,(H,15,16)", "smiles": "CC(=Nc1ccccc1)Nc1ccccc1"}, {"compound_id": 3427304, "pref_name": "P-METHOXY-6-BENZYLTHIOINOSINE ", "inchikey": "IVXWVHHHBJNBQU-SCFUHWHPSA-N", "inchi": "InChI=1S/C18H20N4O5S/c1-26-11-4-2-10(3-5-11)7-28-17-13-16(19-8-20-17)22(9-21-13)18-15(25)14(24)12(6-23)27-18/h2-5,8-9,12,14-15,18,23-25H,6-7H2,1H3/t12-,14-,15-,18-/m1/s1", "smiles": "COc1ccc(CSc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1"}, {"compound_id": 3221033, "pref_name": "6-CHLOROHEXANOYL CHLORIDE", "inchikey": "WZILXAPNPKMOSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10Cl2O/c7-5-3-1-2-4-6(8)9/h1-5H2", "smiles": "ClCCCCCC(=O)Cl"}, {"compound_id": 3441176, "pref_name": "BIS(DIETHOXYPHOSPHORYL)N1,N4-BIS[(4-NITROPHENYL)METHYLENEAMINO]PIPERAZINE-1,4-DICARBOXIMIDOTHIOATE", "inchikey": "KIYXIMJWIJGWFT-GGCFCEMTSA-N", "inchi": "InChI=1S/C28H38N8O10P2S2/c1-5-43-47(41,44-6-2)49-27(31-29-21-23-9-13-25(14-10-23)35(37)38)33-17-19-34(20-18-33)28(50-48(42,45-7-3)46-8-4)32-30-22-24-11-15-26(16-12-24)36(39)40/h9-16,21-22H,5-8,17-20H2,1-4H3/b29-21+,30-22+,31-27-,32-28+", "smiles": "CCOP(=O)(OCC)S\\C(=N\\N=C\\c1ccc(cc1)[N+](=O)[O-])\\N2CCN(CC2)\\C(=N\\N=C\\c3ccc(cc3)[N+](=O)[O-])\\SP(=O)(OCC)OCC"}, {"compound_id": 3218860, "pref_name": "GLYCINE, N-METHYL-N-(PHENYLSULFONYL)-", "inchikey": "XQGWHYCLQRSQSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4S/c1-10(7-9(11)12)15(13,14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)", "smiles": "CN(CC(O)=O)S(=O)(=O)c1ccccc1"}, {"compound_id": 3243214, "pref_name": "PENTAFLUOROBENZONITRILE", "inchikey": "YXWJGZQOGXGSSC-UHFFFAOYSA-N", "inchi": "InChI=1/C7F5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10", "smiles": "N#CC=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3249257, "pref_name": "CHOLESTA-5,7-DIEN-3-\u00df-YL ACETATE", "inchikey": "ACGNVBRAISEVDK-RPIQFHTISA-N", "inchi": "InChI=1/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-20,23,25-27H,7-9,12-18H2,1-6H3", "smiles": "O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C)CCCC(C)C)C2(C)CC1)C"}, {"compound_id": 3235159, "pref_name": "BENZOIC ACID, 4-(1,1-DIMETHYLETHYL)-, METHYL ESTER", "inchikey": "UPIJOAFHOIWPLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3", "smiles": "COC(=O)c1ccc(cc1)C(C)(C)C"}, {"compound_id": 3260861, "pref_name": "TRECADRINE", "inchikey": "BHVGOYREXHCFOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29NO/c1-20(27(29)23-12-4-3-5-13-23)28(2)19-18-26-24-14-8-6-10-21(24)16-17-22-11-7-9-15-25(22)26/h3-15,18,20,27,29H,16-17,19H2,1-2H3", "smiles": "CC(C(O)c1ccccc1)N(C)CC=C2c3ccccc3CCc4ccccc24"}, {"compound_id": 3447859, "pref_name": "ETHYL 4-(2-(3-CHLOROPHENOXY)HEXYLOXY)BENZOATE", "inchikey": "GXDXLTNCIOKBHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClO4/c1-3-5-8-20(26-19-9-6-7-17(22)14-19)15-25-18-12-10-16(11-13-18)21(23)24-4-2/h6-7,9-14,20H,3-5,8,15H2,1-2H3", "smiles": "CCCCC(COc1ccc(cc1)C(=O)OCC)Oc2cccc(Cl)c2"}, {"compound_id": 3435272, "pref_name": "5-PHENYL-3-(P-TOLYLDISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "UWSUQQKBUPHKAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3S2/c1-11-7-9-13(10-8-11)19-20-15-16-14(17-18-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,16,17,18)", "smiles": "Cc1ccc(SSc2n[nH]c(n2)c3ccccc3)cc1"}, {"compound_id": 3445911, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-((5-METHYLTHIOPHEN-2-YL)METHYLENE)GUANIDINE", "inchikey": "UNFXMLXJDOOSOO-PXNMLYILSA-N", "inchi": "InChI=1S/C14H13N5S/c1-9-6-7-10(20-9)8-16-13(15)19-14-17-11-4-2-3-5-12(11)18-14/h2-8H,1H3,(H3,15,17,18,19)/b16-8-", "smiles": "Cc1ccc(\\C=N/C(=N)Nc2nc3ccccc3[nH]2)s1"}, {"compound_id": 3445773, "pref_name": "(3-(4-CHLOROPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(2-METHOXYPHENYL)METHANONE", "inchikey": "OTKXYKPHYMQHTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O2S/c1-12-11-20(17(22)15-5-3-4-6-16(15)23-2)18(24)21(12)14-9-7-13(19)8-10-14/h3-11H,1-2H3", "smiles": "COc1ccccc1C(=O)N2C=C(C)N(C2=S)c3ccc(Cl)cc3"}, {"compound_id": 3428038, "pref_name": "5-((3-ISOPROPYL-1H-PYRAZOLO[4,3-D]PYRIMIDIN-7-YLAMINO)METHYL)-2-METHOXYPHENOL ", "inchikey": "HQQQZRZVXWMIEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N5O2/c1-9(2)13-14-15(21-20-13)16(19-8-18-14)17-7-10-4-5-12(23-3)11(22)6-10/h4-6,8-9,22H,7H2,1-3H3,(H,20,21)(H,17,18,19)", "smiles": "COc1ccc(CNc2ncnc3c(n[nH]c23)C(C)C)cc1O"}, {"compound_id": 3218160, "pref_name": "HYDROXYMETHYL-TOLPERISONE", "inchikey": "MBFHFUBFALKDKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-13(11-17-9-3-2-4-10-17)16(19)15-7-5-14(12-18)6-8-15/h5-8,13,18H,2-4,9-12H2,1H3", "smiles": "CC(CN1CCCCC1)C(=O)c1ccc(cc1)CO"}, {"compound_id": 3213022, "pref_name": "N-[4-HYDROXY-3-[3-[4-[2-(MORPHOLIN-4-YL)ETHOXY]PHENYL]-1-OXOALLYL]PHENYL]ACETAMIDE", "inchikey": "RFROWBDDKBXKPH-XBXARRHUSA-N", "inchi": "InChI=1/C23H26N2O5/c1-17(26)24-19-5-9-23(28)21(16-19)22(27)8-4-18-2-6-20(7-3-18)30-15-12-25-10-13-29-14-11-25/h2-9,16,28H,10-15H2,1H3,(H,24,26)", "smiles": "O=C(C=CC1=CC=C(OCCN2CCOCC2)C=C1)C3=CC(=CC=C3O)NC(=O)C"}, {"compound_id": 3211058, "pref_name": "PROPANAMIDE, N-[3-[BIS[2-(ACETYLOXY)ETHYL]AMINO]PHENYL]-", "inchikey": "VFMLUXFDWFQZNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O5/c1-4-17(22)18-15-6-5-7-16(12-15)19(8-10-23-13(2)20)9-11-24-14(3)21/h5-7,12H,4,8-11H2,1-3H3,(H,18,22)", "smiles": "CCC(=O)Nc1cccc(c1)N(CCOC(=O)C)CCOC(=O)C"}, {"compound_id": 3248712, "pref_name": "7-(4-(4-FLUORO-6-(2-(2-VINYLSULFONYLETHOXY)ETHYLAMINO)-1,3,5-TRIAZINE- 2-YLAMINO)-2-UREIDOPHENYLAZO)NAPHTHALENE-1,3,6-TRISULFONIC ACID", "inchikey": "HYEFCMYYZLVGFL-ULDVOPSXSA-N", "inchi": "InChI=1S/C26H26FN9O13S4/c1-2-50(38,39)8-7-49-6-5-29-25-32-23(27)33-26(34-25)30-15-3-4-18(19(11-15)31-24(28)37)35-36-20-13-17-14(10-22(20)53(46,47)48)9-16(51(40,41)42)12-21(17)52(43,44)45/h2-4,9-13H,1,5-8H2,(H3,28,31,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,29,30,32,33,34)/b36-35+", "smiles": "NC(=O)Nc1cc(Nc2nc(F)nc(NCCOCCS(=O)(=O)C=C)n2)ccc1N=Nc1cc2c(cc(cc2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3449024, "pref_name": "1-BENZYL-3-(HYDROXY(3-PHENOXYPHENYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "DSEZNUXTYXMFTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25NO3/c27-24(20-11-7-14-22(17-20)29-21-12-5-2-6-13-21)23-15-8-16-26(25(23)28)18-19-9-3-1-4-10-19/h1-7,9-14,17,23-24,27H,8,15-16,18H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3cccc(Oc4ccccc4)c3"}, {"compound_id": 3196134, "pref_name": "2-METHOXY-5-NITROPYRIDINE", "inchikey": "WUPLOZFIOAEYMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O3/c1-11-6-3-2-5(4-7-6)8(9)10/h2-4H,1H3", "smiles": "COc1ncc(cc1)[N+](=O)[O-]"}, {"compound_id": 3233238, "pref_name": "2-METHOXYBENZHYDRYL ALCOHOL", "inchikey": "FYFYNXNAKOEXDV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O2/c1-16-13-10-6-5-9-12(13)14(15)11-7-3-2-4-8-11/h2-10,14-15H,1H3", "smiles": "OC(C=1C=CC=CC1)C=2C=CC=CC2OC"}, {"compound_id": 2319870, "pref_name": "HYDROXYSTILBAMIDINE", "inchikey": "TUESWZZJYCLFNL-DAFODLJHSA-N", "inchi": "InChI=1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)/b4-1+", "smiles": "N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1"}, {"compound_id": 3245787, "pref_name": "TETRADECANE-7,8-DIOL", "inchikey": "XKZGHFFSJSBUFA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30O2/c1-3-5-7-9-11-13(15)14(16)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3", "smiles": "OC(CCCCCC)C(O)CCCCCC"}, {"compound_id": 3236742, "pref_name": "1-METHYLHEPTYL METHACRYLATE", "inchikey": "KUZUWYWVINGZKL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-5-6-7-8-9-11(4)14-12(13)10(2)3/h11H,2,5-9H2,1,3-4H3", "smiles": "O=C(OC(C)CCCCCC)C(=C)C"}, {"compound_id": 3224671, "pref_name": "P-ETHOXYBENZALDEHYDE", "inchikey": "JRHHJNMASOIRDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3", "smiles": "CCOc1ccc(C=O)cc1"}, {"compound_id": 3437581, "pref_name": "5-((8-(4-(ISOPENTYLOXY)PHENYL)OCTYLAMINO)(3,4,5-TRIMETHOXYPHENYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "ROMQPDPUYFSPFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H50N2O8/c1-24(2)19-21-43-27-17-15-25(16-18-27)14-12-10-8-9-11-13-20-36-32(30-33(38)44-35(3,4)45-34(30)39)37-26-22-28(40-5)31(42-7)29(23-26)41-6/h15-18,22-24,36-37H,8-14,19-21H2,1-7H3", "smiles": "COc1cc(NC(=C2C(=O)OC(C)(C)OC2=O)NCCCCCCCCc3ccc(OCCC(C)C)cc3)cc(OC)c1OC"}, {"compound_id": 3436961, "pref_name": "N,N-DIETHYL-N'-(2,6-DIMETHYLPHENYL)UREA", "inchikey": "CLYLARZOYMBKKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O/c1-5-15(6-2)13(16)14-12-10(3)8-7-9-11(12)4/h7-9H,5-6H2,1-4H3,(H,14,16)", "smiles": "CCN(CC)C(=O)Nc1c(C)cccc1C"}, {"compound_id": 3254044, "pref_name": "PHYLLANTHOSIDE", "inchikey": "VOTNXJVGRXZYOA-XFJWYURVSA-N", "inchi": "InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20-,21-,25+,26-,27+,28+,30-,31-,32-,33+,34+,35-,37+,38+,39+,40+/m1/s1", "smiles": "C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)C=Cc3ccccc3)O[C@H]4C[C@H](CC[C@H]4[C@@]25CO5)C(=O)O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@H]6O[C@@H]7O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@H]7O"}, {"compound_id": 3456498, "pref_name": "2-PHENYL-5-(M-TOLYLOXYMETHYL)-7H-[1,3,4]OXADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE", "inchikey": "DARVXOFGRFCZFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O2S/c1-12-6-5-9-14(10-12)23-11-15-19-17(25)20-18-22(15)21-16(24-18)13-7-3-2-4-8-13/h2-10H,11H2,1H3", "smiles": "Cc1cccc(OCC2=NC(=S)N=C3OC(=NN23)c4ccccc4)c1"}, {"compound_id": 3229452, "pref_name": "TETRANACTIN", "inchikey": "NKNPHSJWQZXWIX-DCVDGXQQSA-N", "inchi": "InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52-36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-", "smiles": "CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1"}, {"compound_id": 3431317, "pref_name": "2,7-(E,E)-BIS-(4-METHOXYBENZYLIDENE)-CYCLOHEPTANONE ", "inchikey": "RZRQKHSVCIFCKH-MXWIWYRXSA-N", "inchi": "InChI=1S/C23H24O3/c1-25-21-11-7-17(8-12-21)15-19-5-3-4-6-20(23(19)24)16-18-9-13-22(26-2)14-10-18/h7-16H,3-6H2,1-2H3/b19-15+,20-16+", "smiles": "COc1ccc(\\C=C\\2/CCCC\\C(=C/c3ccc(OC)cc3)\\C2=O)cc1"}, {"compound_id": 3258194, "pref_name": "AUREOTHIN", "inchikey": "GQKXCBCSVYJUMI-YCLPISNKNA-N", "inchi": "InChI=1/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10-/t19-/s2", "smiles": "Cc1c(=O)c(c(oc1C2C/C(=C/C(=C/c3ccc(cc3)[N+](=O)[O-])/C)/CO2)OC)C"}, {"compound_id": 2321635, "pref_name": "PD-217014", "inchikey": "ASBDKEXHKWHAPE-JZYVYDRUSA-N", "inchi": "InChI=1S/C11H19NO2/c1-14-10(13)6-11(7-12)4-8-2-3-9(8)5-11/h8-9H,2-7,12H2,1H3/t8-,9+,11+", "smiles": "COC(=O)C[C@]1(CN)C[C@H]2CC[C@H]2C1"}, {"compound_id": 3235441, "pref_name": "2-[[2-[(2-FURYLMETHYL)THIO]ETHYL]AMINO]-5-[(6-METHYL-3-PYRIDYL)METHYL]-1H-PYRIMIDIN-4-ONE", "inchikey": "NLSZIIMWVUOOAT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N4O2S/c1-13-4-5-14(10-20-13)9-15-11-21-18(22-17(15)23)19-6-8-25-12-16-3-2-7-24-16/h2-5,7,10-11H,6,8-9,12H2,1H3,(H2,19,21,22,23)", "smiles": "O=C1N=C(NC=C1CC2=CN=C(C=C2)C)NCCSCC=3OC=CC3"}, {"compound_id": 3250789, "pref_name": "3-BUTYN-1-OL", "inchikey": "OTJZCIYGRUNXTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2", "smiles": "OCCC#C"}, {"compound_id": 3221131, "pref_name": "OCTANAMIDE, N-[2-[(2-HYDROXYETHYL)AMINO]ETHYL]-", "inchikey": "SSZNVFVZGVRQFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26N2O2/c1-2-3-4-5-6-7-12(16)14-9-8-13-10-11-15/h13,15H,2-11H2,1H3,(H,14,16)", "smiles": "CCCCCCCC(=O)NCCNCCO"}, {"compound_id": 3201991, "pref_name": "3'-METHYLBENZANILIDE", "inchikey": "PDEGMQCBLXQVLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-11-6-5-9-13(10-11)15-14(16)12-7-3-2-4-8-12/h2-10H,1H3,(H,15,16)", "smiles": "Cc1cccc(NC(=O)c2ccccc2)c1"}, {"compound_id": 3429884, "pref_name": "(E)-1-(2,4-DICHLOROPHENYL)-3-(4-(DIMETHYLAMINO)PHENYL)PROP-2-EN-1-ONE ", "inchikey": "ZBYHXBFCMREVHF-BJMVGYQFSA-N", "inchi": "InChI=1S/C17H15Cl2NO/c1-20(2)14-7-3-12(4-8-14)5-10-17(21)15-9-6-13(18)11-16(15)19/h3-11H,1-2H3/b10-5+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3202753, "pref_name": "2-BUTENEDIOIC ACID (Z)-, (Z)-2-[(1-OXO-9-OCTADECENYL)AMINO]ETHYL ESTER, SULFONATED, SODIUM SALT", "inchikey": "RETHXCVGBAGTAI-HTNCDOEESA-N", "inchi": "InChI=1S/C24H41NO5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(20-23(27)28)24(29)30-4-2/h11-12H,3-10,13-20H2,1-2H3,(H,27,28)/b12-11-,25-21+", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)NC(=CC(O)=O)/C(=O)OCC"}, {"compound_id": 3437921, "pref_name": "N-(4-BROMOPHENYLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "FENMYHXZFZIOBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrN2OS/c1-6(13)11-9(14)12-8-4-2-7(10)3-5-8/h2-5H,1H3,(H2,11,12,13,14)", "smiles": "CC(=O)NC(=S)Nc1ccc(Br)cc1"}, {"compound_id": 3252907, "pref_name": "2-FLUORO-1,3-DIMETHYLPYRIDINIUM TOSYLATE", "inchikey": "HXUOPSAHPZTNGS-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H9FN/c1-6-4-3-5-9(2)7(6)8/h3-5H,1-2H3/q+1", "smiles": "Cc1ccc[n+](C)c1F.Cc1ccc(cc1)S(=O)(=O)[O-]"}, {"compound_id": 3203882, "pref_name": "2,3,5-TRICHLOROANILINE", "inchikey": "MOTBXEPLFOLWHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(9)5(10)2-3/h1-2H,10H2", "smiles": 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"pref_name": "METHYL [4-(METHOXYCARBONYL)PHENYL]METHYL TEREPHTHALATE", "inchikey": "ITTJRGPCQAAFGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O6/c1-22-16(19)13-5-3-12(4-6-13)11-24-18(21)15-9-7-14(8-10-15)17(20)23-2/h3-10H,11H2,1-2H3", "smiles": "COC(=O)c1ccc(COC(=O)c2ccc(cc2)C(=O)OC)cc1"}, {"compound_id": 3213742, "pref_name": "SODIUM DICHROMATE", "inchikey": "KIEOKOFEPABQKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/2Cr.2Na.7O/q;;2*+1;;;;;;2*-1", "smiles": "[Na+].[Na+].[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-]"}, {"compound_id": 3222946, "pref_name": "4-HEXEN-1-OL, 5-METHYL-2-(1-METHYLETHYLIDENE)-, DIHYDRO DERIV.", "inchikey": "SDKONKRTCOVRFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-8(2)5-6-10(7-11)9(3)4/h8,11H,5-7H2,1-4H3", "smiles": "CC(C)CCC(=C(C)C)CO"}, {"compound_id": 3193147, "pref_name": "D-GLYCERO-D-GULO-HEPTONO-1,4-LACTONE", "inchikey": "VIVCRCODGMFTFY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-6,8-12H,1H2", "smiles": "O=C1OC(C(O)C1O)C(O)C(O)CO"}, {"compound_id": 3230597, "pref_name": "2-{2-[2-(OCTADECYLOXY)ETHOXY]ETHOXY}ETHAN-1-OL", "inchikey": "KPRFGGDCSHOVQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23-28-24-22-27-20-18-25/h25H,2-24H2,1H3", "smiles": "OCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3458488, "pref_name": "3'-O-METHYL EPICATECHIN", "inchikey": "NJHJXXLBWQXMRO-CZUORRHYSA-N", "inchi": "InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1", "smiles": "COc1cc(ccc1O)[C@H]2Oc3cc(O)cc(O)c3C[C@H]2O"}, {"compound_id": 2318613, "pref_name": "AMCASERTIB", "inchikey": "QDWKGEFGLQMDAM-ULJHMMPZSA-N", "inchi": "InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17-", "smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c1C"}, {"compound_id": 3222225, "pref_name": "SR 12813", "inchikey": "YQLJDECYQDRSBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3", "smiles": "CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC"}, {"compound_id": 3226887, "pref_name": "HOE 092 V", "inchikey": "AQAZEGOUFUGKBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl2N3O5S/c1-21-9-15(23)20-17(24)22(21)10-7-13(18)16(14(19)8-10)27-11-3-5-12(6-4-11)28(2,25)26/h3-8H,9H2,1-2H3,(H,20,23,24)", "smiles": "CN1CC(=O)NC(=O)N1c2cc(Cl)c(Oc3ccc(cc3)[S](C)(=O)=O)c(Cl)c2"}, {"compound_id": 3450605, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)PHENYL)METHANESULFONAMIDE", "inchikey": "DZJLWZNBNFCBCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O5S/c1-21-11-8-12(22-2)16-14(15-11)13(18)9-6-4-5-7-10(9)17-23(3,19)20/h4-8,13,17-18H,1-3H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2ccccc2NS(=O)(=O)C"}, {"compound_id": 3208866, "pref_name": "2,2-DIMETHOXYETHANOL", "inchikey": "NYPNCQTUZYWFGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O3/c1-6-4(3-5)7-2/h4-5H,3H2,1-2H3", "smiles": "COC(CO)OC"}, {"compound_id": 3252272, "pref_name": "BUFURALOL", "inchikey": "SSEBTPPFLLCUMN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3", "smiles": "OC(C=1OC2=C(C=CC=C2CC)C1)CNC(C)(C)C"}, {"compound_id": 3236881, "pref_name": "3-BROMOPROPANE-1,2-DIOL", "inchikey": "SIBFQOUHOCRXDL-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2", "smiles": "BrCC(O)CO"}, {"compound_id": 3430602, "pref_name": "DEOXYVASICINONE", "inchikey": "VARHXCYGZKSOOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2", "smiles": "O=C1N2CCCC2=Nc3ccccc13"}, {"compound_id": 3206165, "pref_name": "2,2-DIMETHYL-3-(3-METHYLENEPENT-4-ENYL)OXIRANE", "inchikey": "DQGZGGZXMOFHLB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5,9H,1-2,6-7H2,3-4H3", "smiles": "O1C(CCC(=C)C=C)C1(C)C"}, {"compound_id": 3225172, "pref_name": "(2S,3S,4S,5R)-6-[4-[[(2E,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCLOHEXEN-1-YL)NONA-2,4,6,8-TETRAENOYL]AMINO]PHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "UVITUJIIRZWOPU-QGIYCXAWSA-N", "inchi": "InChI=1S/C32H41NO8/c1-19(11-16-24-21(3)10-7-17-32(24,4)5)8-6-9-20(2)18-25(34)33-22-12-14-23(15-13-22)40-31-28(37)26(35)27(36)29(41-31)30(38)39/h6,8-9,11-16,18,26-29,31,35-37H,7,10,17H2,1-5H3,(H,33,34)(H,38,39)/b9-6+,16-11+,19-8+,20-18+/t26-,27-,28+,29-,31?/m0/s1", "smiles": "C/C(=CC=CC(=CC(=O)Nc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C)/C=C/C1=C(C)CCCC1(C)C"}, {"compound_id": 3457841, "pref_name": "N-(4-CHLOROPHENYL)-5-(2,5-DIMETHOXYSTYRYL)-1,3,4-THIADIAZOL-2-AMINE", "inchikey": "DBTKENXJDGQOKM-XCVCLJGOSA-N", "inchi": "InChI=1S/C18H16ClN3O2S/c1-23-15-8-9-16(24-2)12(11-15)3-10-17-21-22-18(25-17)20-14-6-4-13(19)5-7-14/h3-11H,1-2H3,(H,20,22)/b10-3+", "smiles": "COc1ccc(OC)c(\\C=C\\c2nnc(Nc3ccc(Cl)cc3)s2)c1"}, {"compound_id": 3218390, "pref_name": "NORGALANTHAMINE (N-DEMETHYLGALANTHAMINE)", "inchikey": "AIXQQSTVOSFSMO-RBOXIYTFSA-N", "smiles": "COC1=C2C3=C(CNCC[C@]34C=C[C@@H](C[C@@H]4O2)O)C=C1"}, {"compound_id": 3208165, "pref_name": "POTASSIUM BROMATE", "inchikey": "OCATYIAKPYKMPG-UHFFFAOYSA-M", "inchi": "InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1", "smiles": "[K+].[O-][Br](=O)=O"}, {"compound_id": 3230456, "pref_name": "BOXIDINE", "inchikey": "FOCUKKUAGZPPCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F3NO/c20-19(21,22)17-7-3-15(4-8-17)16-5-9-18(10-6-16)24-14-13-23-11-1-2-12-23/h3-10H,1-2,11-14H2", "smiles": "FC(F)(F)c1ccc(cc1)c2ccc(OCCN3CCCC3)cc2"}, {"compound_id": 3202403, "pref_name": "1,2,3-PROPANETRICARBOXYLIC ACID, 2-(1,2-DIOXOPROPOXY)-, TRIETHYL ESTER", "inchikey": "GNVCGAGVWLLEDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O9/c1-5-21-11(17)8-15(14(20)23-7-3,9-12(18)22-6-2)24-13(19)10(4)16/h5-9H2,1-4H3", "smiles": "CCOC(=O)CC(CC(=O)OCC)(OC(=O)C(=O)C)C(=O)OCC"}, {"compound_id": 3459364, "pref_name": "9,10-ETHANOANTHRACENE-11,12-DICARBOXIMIDE,N,N'-[1,4 DI(TRIMETHYLENE)PIPERAZINE]BIS[9,10-DIHYDRO]", "inchikey": "NIYHRHQXPVSRCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H44N4O4/c51-43-39-35-27-11-1-2-12-28(27)36(30-14-4-3-13-29(30)35)40(39)44(52)49(43)21-9-19-47-23-25-48(26-24-47)20-10-22-50-45(53)41-37-31-15-5-6-16-32(31)38(42(41)46(50)54)34-18-8-7-17-33(34)37/h1-8,11-18,35-42H,9-10,19-26H2", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1CCCN6CCN(CCCN7C(=O)C8C(C9c%10ccccc%10C8c%11ccccc9%11)C7=O)CC6"}, {"compound_id": 3225859, "pref_name": "HERQUEICHRYSIN", "inchikey": "RFUGLBPILINWDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)15(22)14-18(26-8(2)20(14,3)4)13(12)16(23)17(24)19(11)25-5/h6,8,22-24H,1-5H3", "smiles": "CC1C(C2=C(O1)C3=C4C(=C2O)C(=CC(=O)C4=C(C(=C3O)O)OC)C)(C)C"}, {"compound_id": 3239107, "pref_name": "2-ETHYLHEXYL (5-ISOCYANATO-2-METHYLPHENYL)-CARBAMATE", "inchikey": "MWWURILGWWGBNV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24N2O3/c1-4-6-7-14(5-2)11-22-17(21)19-16-10-15(18-12-20)9-8-13(16)3/h8-10,14H,4-7,11H2,1-3H3,(H,19,21)", "smiles": "O=C=NC1=CC=C(C(=C1)NC(=O)OCC(CC)CCCC)C"}, {"compound_id": 3221030, "pref_name": "N-ETHYL-4-OCTYL-N-(4-OCTYLPHENYL)ANILINE", "inchikey": "SCZZLKXIDKQDDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H47N/c1-4-7-9-11-13-15-17-27-19-23-29(24-20-27)31(6-3)30-25-21-28(22-26-30)18-16-14-12-10-8-5-2/h19-26H,4-18H2,1-3H3", "smiles": "CCCCCCCCc1ccc(cc1)N(CC)c1ccc(CCCCCCCC)cc1"}, {"compound_id": 3221962, "pref_name": "2,2',3,4',5,5',6-HEPTACHLORO-1,1'-BIPHENYL (PCB 187)", "inchikey": "UDMZPLROONOSEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H", "smiles": "ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl"}, {"compound_id": 3444820, "pref_name": "5-((DIPHENETHYLAMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "ZFAWDMYUUBEWIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO2/c1-27-24-13-12-22(18-23(24)26)19-25(16-14-20-8-4-2-5-9-20)17-15-21-10-6-3-7-11-21/h2-13,18,26H,14-17,19H2,1H3", "smiles": "COc1ccc(CN(CCc2ccccc2)CCc3ccccc3)cc1O"}, {"compound_id": 3453928, "pref_name": "N-(3-(3,5-DIMETHYLBENZOYL)PENTAN-3-YL)-4-ETHYLBENZAMIDE", "inchikey": "NOPSQZLYKMXQNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO2/c1-6-18-9-11-19(12-10-18)22(26)24-23(7-2,8-3)21(25)20-14-16(4)13-17(5)15-20/h9-15H,6-8H2,1-5H3,(H,24,26)", "smiles": "CCc1ccc(cc1)C(=O)NC(CC)(CC)C(=O)c2cc(C)cc(C)c2"}, {"compound_id": 3258836, "pref_name": "2,6-BIS[(1-METHYL-1H-PYRROL-2-YL)METHYLENE]CYCLOHEXAN-1-ONE", "inchikey": "VTZLPXIVTAFLQG-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N2O/c1-19-10-4-8-16(19)12-14-6-3-7-15(18(14)21)13-17-9-5-11-20(17)2/h4-5,8-13H,3,6-7H2,1-2H3", "smiles": "O=C1C(=CC2=CC=CN2C)CCCC1=CC3=CC=CN3C"}, {"compound_id": 3250670, "pref_name": "PHENOXAZINE", "inchikey": "TZMSYXZUNZXBOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H", "smiles": "N1c2ccccc2Oc2c1cccc2"}, {"compound_id": 3456506, "pref_name": "N-(5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YLCARBAMOTHIOYL)-2-(M-TOLYLOXY)ACETAMIDE", "inchikey": "SKPVNVHXRAQQFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O4S/c1-12-4-3-5-15(10-12)26-11-16(24)20-19(28)21-18-23-22-17(27-18)13-6-8-14(25-2)9-7-13/h3-10H,11H2,1-2H3,(H2,20,21,23,24,28)", "smiles": "COc1ccc(cc1)c2oc(NC(=S)NC(=O)COc3cccc(C)c3)nn2"}, {"compound_id": 3218153, "pref_name": "3-CYANOPROPENYL ACETATE", "inchikey": "MKRMMZVJLMWNKE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7NO2/c1-6(8)9-5-3-2-4-7/h3,5H,2H2,1H3", "smiles": "N#CCC=COC(=O)C"}, {"compound_id": 3229373, "pref_name": "BUTYL 2-[[3-[[[2-(DIETHYLAMINO)-5-[(OCTADECYLAMINO)SULPHONYL]PHENYL]AMINO]CARBONYL]-4-HYDROXY-1-NAPHTHYL]AZO]BENZOATE", "inchikey": "NXJMKCPFHWVMKG-UHFFFAOYSA-N", "inchi": "InChI=1/C50H71N5O6S/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-22-23-28-35-51-62(59,60)39-33-34-47(55(7-3)8-4)46(37-39)52-49(57)43-38-45(40-29-24-25-30-41(40)48(43)56)54-53-44-32-27-26-31-42(44)50(58)61-36-10-6-2/h24-27,29-34,37-38,51,56H,5-23,28,35-36H2,1-4H3,(H,52,57)", "smiles": "O=C(OCCCC)C=1C=CC=CC1N=NC2=CC(C(=O)NC3=CC(=CC=C3N(CC)CC)S(=O)(=O)NCCCCCCCCCCCCCCCCCC)=C(O)C=4C=CC=CC24"}, {"compound_id": 3230461, "pref_name": "2-METHYLCYCLOHEXA-1,4-DIENE-1-CARBALDEHYDE", "inchikey": "BWDDYPIKNXWPEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-3,6H,4-5H2,1H3", "smiles": "CC1=C(CC=CC1)C=O"}, {"compound_id": 3250000, "pref_name": "TRISODIUM 5-[[4-[[3-[[[[4-[(3-CARBOXYLATO-4-HYDROXYPHENYL)AZO]PHENYL]AMINO]CARBONYL]AMINO]BENZOYL]AMINO]-5-METHOXY-2-TOLYL]AZO]-3-SULPHONATOSALICYLATE", "inchikey": "QWMPIFXPNIHCQH-UHFFFAOYSA-K", "inchi": "InChI=1/C36H29N7O12S.3Na/c1-18-12-28(30(55-2)17-27(18)43-42-24-15-26(35(49)50)32(45)31(16-24)56(52,53)54)39-33(46)19-4-3-5-22(13-19)38-36(51)37-20-6-8-21(9-7-20)40-41-23-10-11-29(44)25(14-23)34(47)48;;;/h3-17,44-45H,1-2H3,(H,39,46)(H,47,48)(H,49,50)(H2,37,38,51)(H,52,53,54);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC(=O)NC3=CC=CC(=C3)C(=O)NC4=CC(=C(N=NC=5C=C(C(=O)[O-])C(O)=C(C5)S(=O)(=O)[O-])C=C4OC)C)=CC=C1O"}, {"compound_id": 3193549, "pref_name": "3'-P-HYDROXY PACLITAXEL", "inchikey": "XKSMHFPSILYEIA-YUKVPPSFSA-N", "inchi": "InChI=1S/C47H51NO15/c1-24-31(61-43(57)36(53)35(27-17-19-30(51)20-18-27)48-41(55)28-13-9-7-10-14-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)50)39(54)37(60-25(2)49)34(24)44(47,4)5/h7-20,31-33,35-38,40,51-53,58H,21-23H2,1-6H3,(H,48,55)/t31-,32-,33+,35-,36+,37+,38+,40-,45+,46-,47+/m0/s1", "smiles": "CC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@@H]3[C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](c1ccc(cc1)O)N=C(c1ccccc1)O)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)OC(=O)C"}, {"compound_id": 3209610, "pref_name": "TERT-BUTYL-4-METHOXYPHENOL", "inchikey": "CZBZUDVBLSSABA-UHFFFAOYSA-N", "smiles": "COc1ccc(O)c(c1)C(C)(C)C.COc1ccc(O)cc1C(C)(C)C"}, {"compound_id": 3215755, "pref_name": "BENZYL HYDROGEN 3-THIENYLMALONATE", "inchikey": "BCYTTWDACSKYHU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12O4S/c15-13(16)12(11-6-7-19-9-11)14(17)18-8-10-4-2-1-3-5-10/h1-7,9,12H,8H2,(H,15,16)", "smiles": "O=C(O)C(C(=O)OCC=1C=CC=CC1)C2=CSC=C2"}, {"compound_id": 3450537, "pref_name": "4-(5-METHYLISOXAZOL-3-YL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "DMJXEWZPAUUTIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O2/c1-8-6-11(13-16-8)12-10-5-3-2-4-9(10)7-15-14-12/h2-6H,7H2,1H3", "smiles": "Cc1onc(c1)C2=NOCc3ccccc23"}, {"compound_id": 3257001, "pref_name": "C9-ALKYL BENZYL DIMETHYL QUATENARY AMMONIUM", "inchikey": "VRYRQBMYZJZRAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32N/c1-4-5-6-7-8-9-13-16-19(2,3)17-18-14-11-10-12-15-18/h10-12,14-15H,4-9,13,16-17H2,1-3H3/q+1", "smiles": "CCCCCCCCC[N+](C)(C)Cc1ccccc1"}, {"compound_id": 3459545, "pref_name": "N,N',N''-(2,2',2''-NITRILOTRIS(ETHANE-2,1-DIYL)TRIS(3-HYDROXY-1-(2-(2-HYDROXYETHOXY)ETHYL)-4-OXO-1,4-DIHYDRO-PYRIDINE-2-CARBOXAMIDE)", "inchikey": "UUHDRVLDXXWIOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H51N7O15/c44-16-22-56-19-13-41-7-1-25(47)31(50)28(41)34(53)37-4-10-40(11-5-38-35(54)29-32(51)26(48)2-8-42(29)14-20-57-23-17-45)12-6-39-36(55)30-33(52)27(49)3-9-43(30)15-21-58-24-18-46/h1-3,7-9,44-46,50-52H,4-6,10-24H2,(H,37,53)(H,38,54)(H,39,55)", "smiles": "OCCOCCN1C=CC(=O)C(=C1C(=O)NCCN(CCNC(=O)C2=C(O)C(=O)C=CN2CCOCCO)CCNC(=O)C3=C(O)C(=O)C=CN3CCOCCO)O"}, {"compound_id": 3225144, "pref_name": "(R)-A,A,4-TRIMETHYLCYCLOHEX-3-ENE-1-METHANOL", "inchikey": "WUOACPNHFRMFPN-VIFPVBQESA-N", "inchi": "InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3", "smiles": "CC1=CC[C@@H](CC1)C(C)(C)O"}, {"compound_id": 3230181, "pref_name": "2,4-DICHLORO-3,5-DIMETHYLPHENOL", "inchikey": "IYOLBFFHPZOQGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3", "smiles": "Cc1cc(O)c(Cl)c(C)c1Cl"}, {"compound_id": 3441048, "pref_name": "METHYL 3,5-DIMETHYLBENZOATE", "inchikey": "PEVXENGLERTHJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-7-4-8(2)6-9(5-7)10(11)12-3/h4-6H,1-3H3", "smiles": "COC(=O)c1cc(C)cc(C)c1"}, {"compound_id": 3228747, "pref_name": "PALUSTRIDINE (N5-FORMYLPALUSTRINE)", "inchikey": "LAEWGEHSKCMNRG-IKGGRYGDSA-N", "inchi": "InChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,7,14-17,23H,2-4,6,8-13H2,1H3,(H,19,24)/t15-,16+,17+/m1/s1", "smiles": "O[C@H]([C@H]1N2[C@H](C=CC1)CC(=O)NCCCCN(CCC2)C=O)CC"}, {"compound_id": 3211849, "pref_name": "N,N'-(ETHOXYMETHYLSILYLENE)BIS[N-METHYLBENZAMIDE]", "inchikey": "BLEJWUIEUACHKH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24N2O3Si/c1-5-24-25(4,20(2)18(22)16-12-8-6-9-13-16)21(3)19(23)17-14-10-7-11-15-17/h6-15H,5H2,1-4H3", "smiles": "O=C(C=1C=CC=CC1)N(C)[Si](OCC)(N(C(=O)C=2C=CC=CC2)C)C"}, {"compound_id": 3225428, "pref_name": "3A,4,7,7A-TETRAHYDRO-4,7-METHANO-1H-INDENYL PROPIONATE", "inchikey": "MIXFYHGXLDJZDK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h3-6,8-11,13H,2,7H2,1H3", "smiles": "O=C(OC1C=CC2C3C=CC(C3)C12)CC"}, {"compound_id": 3457830, "pref_name": "3-(BENZYLTHIO)-5-(2,5-DIMETHOXYSTYRYL)-4-PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "HSPLKMWNKMGXFL-NYYWCZLTSA-N", "inchi": "InChI=1S/C19H18ClN3O2S/c1-24-16-9-10-17(25-2)13(12-16)4-11-18-21-22-19(26-3)23(18)15-7-5-14(20)6-8-15/h4-12H,1-3H3/b11-4+", "smiles": "COc1ccc(OC)c(\\C=C\\c2nnc(SC)n2c3ccc(Cl)cc3)c1"}, {"compound_id": 3454416, "pref_name": "N-(1-(4-CHLORO-2-FLUOROPHENYL)ETHYL)-2-CYANO-3,3-DIMETHYLPENT-4-ENAMIDE", "inchikey": "SKAVZHLFDFYTEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClFN2O/c1-5-16(3,4)13(9-19)15(21)20-10(2)12-7-6-11(17)8-14(12)18/h5-8,10,13H,1H2,2-4H3,(H,20,21)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C=C)c1ccc(Cl)cc1F"}, {"compound_id": 2321587, "pref_name": "BUCINDOLOL", "inchikey": "FBMYKMYQHCBIGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3", "smiles": "CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N"}, {"compound_id": 3217487, "pref_name": "2-(((CYCLOHEXYLAMINO)CARBONYL)OXY)ETHYL METHACRYLATE", "inchikey": "MPKBVHZWUVHGGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO4/c1-10(2)12(15)17-8-9-18-13(16)14-11-6-4-3-5-7-11/h11H,1,3-9H2,2H3,(H,14,16)", "smiles": "CC(=C)C(=O)OCCOC(=O)NC1CCCCC1"}, {"compound_id": 3207293, "pref_name": "DIMETHYL 3-METHYLTEREPHTHALATE", "inchikey": "DXIRJLBDSXBZCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c1-7-6-8(10(12)14-2)4-5-9(7)11(13)15-3/h4-6H,1-3H3", "smiles": "COC(=O)c1ccc(C(=O)OC)c(C)c1"}, {"compound_id": 3445288, "pref_name": "4-(2-HYDROXYPHENYL)-6-(2'-THIENYL)-2-AMINOPYRIMIDINE", "inchikey": "YEFMELKNDDLCAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3OS/c15-14-16-10(9-4-1-2-5-12(9)18)8-11(17-14)13-6-3-7-19-13/h1-8,18H,(H2,15,16,17)", "smiles": "Nc1nc(cc(n1)c2ccccc2O)c3cccs3"}, {"compound_id": 3219639, "pref_name": "DIOLEOYL PHOSPHATIDYLETHANOLAMINE", "inchikey": "MWRBNPKJOOWZPW-CLFAGFIQSA-N", "inchi": "InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCC(CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3255351, "pref_name": "ETIPIRIUM IODIDE", "inchikey": "PCLIRWBVOVZTOK-UHFFFAOYSA-M", "inchi": "InChI=1/C21H26NO3.HI/c1-22(14-8-9-15-22)16-17-25-20(23)21(24,18-10-4-2-5-11-18)19-12-6-3-7-13-19;/h2-7,10-13,24H,8-9,14-17H2,1H3;1H/q+1;/p-1", "smiles": "[I-].O=C(OCC[N+]1(C)CCCC1)C(O)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3260344, "pref_name": "1-ISOPROPYL-N,N,2,-TRIMETHYLPROPYLAMINE", "inchikey": "SWIVDNYSVCBPDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N/c1-7(2)9(8(3)4)10(5)6/h7-9H,1-6H3", "smiles": "CC(C)C(C(C)C)N(C)C"}, {"compound_id": 3446231, "pref_name": "3-(4-METHOXYBENZOFURAN-5-YL)-5-PHENYL-1H-PYRAZOLE", "inchikey": "QPOJQGSZKLEROG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O2/c1-21-18-13(7-8-17-14(18)9-10-22-17)16-11-15(19-20-16)12-5-3-2-4-6-12/h2-11H,1H3,(H,19,20)", "smiles": "COc1c(ccc2occc12)c3cc([nH]n3)c4ccccc4"}, {"compound_id": 3219453, "pref_name": "GLYCOCHENODEOXYCHOLIC ACID", "inchikey": "GHCZAUBVMUEKKP-GYPHWSFCSA-N", "inchi": "InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1", "smiles": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O"}, {"compound_id": 3230198, "pref_name": "1-IODOHEXADECANE", "inchikey": "KMWHQYDMBYABKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCCCI"}, {"compound_id": 2124784, "pref_name": "NITROFURANTOIN SODIUM", "inchikey": "AFDJQFFKYDCYIG-JSGFVSQVSA-M", "inchi": "InChI=1S/C8H6N4O5.Na/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16;/h1-3H,4H2,(H,10,13,14);/q;+1/p-1/b9-3+;", "smiles": "O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1.[Na+]"}, {"compound_id": 2122931, "pref_name": "ALOSETRON HYDROCHLORIDE", "inchikey": "FNYQZOVOVDSGJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H", "smiles": "Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O.Cl"}, {"compound_id": 3229810, "pref_name": "1-BROMO-3-CHLOROPROPAN-2-OL", "inchikey": "TVDCSPSRGSLXOV-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6BrClO/c4-1-3(6)2-5/h3,6H,1-2H2", "smiles": "ClCC(O)CBr"}, {"compound_id": 3261603, "pref_name": "4-(4-HYDROXYPHENYL)BUTAN-2-ONE", "inchikey": "NJGBTKGETPDVIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3", "smiles": "CC(=O)CCc1ccc(O)cc1"}, {"compound_id": 3204915, "pref_name": "AC1MCPYN", "inchikey": "MJLMFELZHDEELW-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H12F90N3O6P3/c49-7(50,13(61,62)19(73,74)25(85,86)31(97,98)37(109,110)43(121,122)123)1-142-148(143-2-8(51,52)14(63,64)20(75,76)26(87,88)32(99,100)38(111,112)44(124,125)126)139-149(144-3-9(53,54)15(65,66)21(77,78)27(89,90)33(101,102)39(113,114)45(127,128)129,145-4-10(55,56)16(67,68)22(79,80)28(91,92)34(103,104)40(115,116)46(130,131)132)141-150(140-148,146-5-11(57,58)17(69,70)23(81,82)29(93,94)35(105,106)41(117,118)47(133,134)135)147-6-12(59,60)18(71,72)24(83,84)30(95,96)36(107,108)42(119,120)48(136,137)138/h1-6H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COP1(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=N1"}, {"compound_id": 3222576, "pref_name": "3-(IODOMETHYL)HEPTANE", "inchikey": "WNPGSEJRPYSCDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17I/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3", "smiles": "ICC(CC)CCCC"}, {"compound_id": 3197977, "pref_name": "1-(BENZYLTHIO)ACETONE", "inchikey": "OIEDQMIEPJIRFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12OS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3", "smiles": "CC(=O)CSCc1ccccc1"}, {"compound_id": 3436651, "pref_name": "4-HYDROXY-6-METHYL-3-(1-(2-(4-TOLYLTHIAZOL-2-YL)HYDRAZONO)ETHYL)-2H-PYRAN-2-ONE", "inchikey": "IREWLGVLCKKAJK-UDWIEESQSA-N", "inchi": "InChI=1S/C18H17N3O3S/c1-10-4-6-13(7-5-10)14-9-25-18(19-14)21-20-12(3)16-15(22)8-11(2)24-17(16)23/h4-9,22H,1-3H3,(H,19,21)/b20-12+", "smiles": "C\\C(=N/Nc1nc(cs1)c2ccc(C)cc2)\\C3=C(O)C=C(C)OC3=O"}, {"compound_id": 3248315, "pref_name": "EU-1063", "inchikey": "GELMUULTHMJVIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO5/c1-9(2)22-14-6-11-13(7-15(14)23-10(3)4)18-8-12(16(11)19)17(20)21-5/h6-10,12H,1-5H3", "smiles": "COC(=O)C1=CNc2cc(OC(C)C)c(OC(C)C)cc2C1=O"}, {"compound_id": 3217987, "pref_name": "2-((4-AMINOPHENYL)METHYL)-4-((4-(ETHYLAMINO)PHENYL)METHYL)ANILINE", "inchikey": "OXSAFLAVIWLHPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3/c1-2-25-21-10-5-16(6-11-21)13-18-7-12-22(24)19(15-18)14-17-3-8-20(23)9-4-17/h3-12,15,25H,2,13-14,23-24H2,1H3", "smiles": "CCNc1ccc(Cc2cc(Cc3ccc(N)cc3)c(N)cc2)cc1"}, {"compound_id": 3242116, "pref_name": "ACETIC ACID, 2,2'-THIOBIS-, DIISOOCTYL ESTER", "inchikey": "KICFDIUUBONLHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O4S/c1-17(2)11-7-5-9-13-23-19(21)15-25-16-20(22)24-14-10-6-8-12-18(3)4/h17-18H,5-16H2,1-4H3", "smiles": "CC(C)CCCCCOC(=O)CSCC(=O)OCCCCCC(C)C"}, {"compound_id": 3254976, "pref_name": "3A,4,5,6-TETRAHYDRO-1,3,3-TRIMETHYLINDANCARBALDEHYDE", "inchikey": "GHHCTCHDGTWLFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-12(2)8-13(3,9-14)11-7-5-4-6-10(11)12/h7,9-10H,4-6,8H2,1-3H3", "smiles": "O=CC1(C2=CCCCC2C(C)(C)C1)C"}, {"compound_id": 3249464, "pref_name": "SPA-13DC", "inchikey": "VTKCLJNXLCUBHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32O7S/c22-20(23)11-7-3-1-2-5-9-17(10-6-4-8-12-21(24)25)18-13-15-19(16-14-18)29(26,27)28/h13-17H,1-12H2,(H,22,23)(H,24,25)(H,26,27,28)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCCCC(=O)O)CCCCCCCC(=O)O"}, {"compound_id": 3193578, "pref_name": "4,7-DIHYDROXY-N,1-DIMETHYL-2-OXO-N-PHENYL-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "NPWHYPYXYXHWLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O4/c1-19(11-6-4-3-5-7-11)17(23)15-16(22)13-9-8-12(21)10-14(13)20(2)18(15)24/h3-10,21-22H,1-2H3", "smiles": "CN(c1ccccc1)C(=O)c1c(c2ccc(cc2n(C)c1=O)O)O"}, {"compound_id": 3230340, "pref_name": "(3AS,4S,10AS)-2,6-DIAMINO-4-METHYL-3A,4,8,9-TETRAHYDRO-3H-PYRROLO[1,2-C]PURINE-10,10-DIOL", "inchikey": "ICEQSJLPASDDEC-PJPYAQQDSA-N", "inchi": "InChI=1S/C9H16N6O2/c1-4-5-9(14-6(10)13-5)8(16,17)2-3-15(9)7(11)12-4/h4-5,16-17H,2-3H2,1H3,(H2,11,12)(H3,10,13,14)/t4-,5-,9-/m0/s1", "smiles": "C[C@H]1[C@H]2[C@]3(C(CCN3C(=N1)N)(O)O)NC(=N2)N"}, {"compound_id": 3248151, "pref_name": "2-METHOXYESTRONE", "inchikey": "WHEUWNKSCXYKBU-QPWUGHHJSA-N", "inchi": "InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1", "smiles": "O=C4C3(CCC2c1cc(OC)c(O)cc1CCC2C3CC4)C"}, {"compound_id": 3452903, "pref_name": "(E)-6-BROMO-3-(4-(3-(4-NITROPHENYL)ACRYLOYL)PHENYL)-2-(PYRIDIN-4-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "CEPOJYFJRHZAEW-KGVSQERTSA-N", "inchi": "InChI=1S/C28H17BrN4O4/c29-21-6-11-25-24(17-21)28(35)32(27(31-25)20-13-15-30-16-14-20)22-9-4-19(5-10-22)26(34)12-3-18-1-7-23(8-2-18)33(36)37/h1-17H/b12-3+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\C(=O)c2ccc(cc2)N3C(=O)c4cc(Br)ccc4N=C3c5ccncc5)cc1"}, {"compound_id": 3193118, "pref_name": "O-TOLYL BENZOATE", "inchikey": "YPMKPCAILYDVBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c1-11-7-5-6-10-13(11)16-14(15)12-8-3-2-4-9-12/h2-10H,1H3", "smiles": "Cc1c(OC(=O)c2ccccc2)cccc1"}, {"compound_id": 3445879, "pref_name": "4-(4-METHOXY-PHENYLAZO)-1,7-BIS-(4-HYDROXY-3-METHOXY-PHENYL)-HEPTA-1,6-DIENE-3,5-DIONE", "inchikey": "KIRFGKNTAVTMQS-MKFXEVHTSA-N", "inchi": "InChI=1S/C28H26N2O7/c1-35-21-10-8-20(9-11-21)29-30-28(24(33)14-6-18-4-12-22(31)26(16-18)36-2)25(34)15-7-19-5-13-23(32)27(17-19)37-3/h4-17,29,31-32H,1-3H3/b14-6+,15-7+", "smiles": "COc1ccc(NN=C(C(=O)\\C=C\\c2ccc(O)c(OC)c2)C(=O)\\C=C\\c3ccc(O)c(OC)c3)cc1"}, {"compound_id": 3445750, "pref_name": "(3S)-3-(3-(3-ACETYLPHENYL)-1-((3AS,6S,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)UREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "UCYRJAZODQFSRD-FWEMFDEKSA-N", "inchi": "InChI=1S/C28H39N3O11/c1-13(32)14-9-8-10-15(11-14)30-26(34)31(23-20(36-7)22-25(38-23)42-28(4,5)40-22)16(12-17(29)33)18-19(35-6)21-24(37-18)41-27(2,3)39-21/h8-11,16,18-25H,12H2,1-7H3,(H2,29,33)(H,30,34)/t16-,18+,19-,20-,21+,22-,23?,24+,25-/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(C3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OC)C(=O)Nc5cccc(c5)C(=O)C"}, {"compound_id": 3206998, "pref_name": "ATOSIBAN", "inchikey": "VWXRQYYUEIYXCZ-AVTFEHRISA-N", "inchi": "InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36?/m0/s1", "smiles": "CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)cc1"}, {"compound_id": 3430512, "pref_name": "SENECIONINE N-OXIDE", "inchikey": "PLGBHVNNYDZWGZ-GPUZEBNTSA-N", "inchi": "InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1", "smiles": "C\\C=C/1\\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23"}, {"compound_id": 3242369, "pref_name": "TERT-BUTYL 4-HYDROXYBENZOATE", "inchikey": "WHWMOMRHHQLBQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7,12H,1-3H3", "smiles": "CC(C)(C)OC(=O)c1ccc(O)cc1"}, {"compound_id": 3192994, "pref_name": "[DM(1)ADDA5]MC-LR", "inchikey": "IPPFKMQSFNLDEL-WCJDNOPASA-N", "inchi": "InChI=1S/C48H72N10O12/c1-26(2)24-37-45(65)57-39(47(68)69)29(5)41(61)54-35(16-13-23-51-48(49)50)44(64)53-34(20-18-27(3)17-19-33(70-9)25-32-14-11-10-12-15-32)28(4)40(60)55-36(46(66)67)21-22-38(59)58(8)31(7)43(63)52-30(6)42(62)56-37/h10-12,14-15,17-18,20,26,28-30,33-37,39H,7,13,16,19,21-25H2,1-6,8-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,60)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b20-18+,27-17+/t28-,29-,30+,33+,34-,35-,36+,37-,39+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/C[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3252896, "pref_name": "24-METHYL-2,5,8,11,14,17,20,23-OCTAOXAPENTACOSANE", "inchikey": "PDJGCYUIJQJQCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O8/c1-18(2)26-17-16-25-15-14-24-13-12-23-11-10-22-9-8-21-7-6-20-5-4-19-3/h18H,4-17H2,1-3H3", "smiles": "COCCOCCOCCOCCOCCOCCOCCOC(C)C"}, {"compound_id": 3256192, "pref_name": "TETRAHEXYLGERMANIUM", "inchikey": "DEGHWEROZPBYGW-UHFFFAOYSA-N", "inchi": "InChI=1/C24H52Ge/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3", "smiles": "CCCCCC[Ge+](CCCCCC)(CCCCCC)CCCCCC"}, {"compound_id": 3231765, "pref_name": "PROPARGYL BROMIDE", "inchikey": "YORCIIVHUBAYBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3Br/c1-2-3-4/h1H,3H2", "smiles": "BrCC#C"}, {"compound_id": 3213237, "pref_name": "1H-IMIDAZOLE-1-ETHANOL, ?-(2,4-DICHLOROPHENYL)-", "inchikey": "UKVLTPAGJIYSGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10Cl2N2O/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15/h1-5,7,11,16H,6H2", "smiles": "OC(Cn1ccnc1)c1ccc(Cl)cc1Cl"}, {"compound_id": 3447448, "pref_name": "(+/-)-1-BENZOYL-3-METHOXYCARBONYL-1-METHYL-2-NITRO-3-(TETRAHYDRO-3-FURYLMETHYL)GUANIDINE", "inchikey": "AOKFQKIAOSZQIJ-BMRADRMJSA-N", "inchi": "InChI=1S/C16H22N4O5/c1-18(10-13-6-4-3-5-7-13)15(17-20(22)23)19(16(21)24-2)11-14-8-9-25-12-14/h3-7,14H,8-12H2,1-2H3/b17-15+", "smiles": "COC(=O)N(CC1CCOC1)\\C(=N\\[N+](=O)[O-])\\N(C)Cc2ccccc2"}, {"compound_id": 3444262, "pref_name": "3-(5-ACETYL-6-(3-HYDROXYPHENYL)-4-METHYL-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)PROPANOIC ACID", "inchikey": "LFVCHCWJLBIVBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O4S/c1-9-14(10(2)19)15(11-4-3-5-12(20)8-11)18-16(17-9)23-7-6-13(21)22/h3-5,8,15,20H,6-7H2,1-2H3,(H,17,18)(H,21,22)", "smiles": "CC(=O)C1=C(C)N=C(NC1c2cccc(O)c2)SCCC(=O)O"}, {"compound_id": 3457216, "pref_name": "(S)-ETHYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)-3-PHENYLPROPANOATE", "inchikey": "YWWOZAPYZHDNSC-NKSQBSFPSA-N", "inchi": "InChI=1S/C23H27NO3/c1-4-27-23(26)21(16-19-8-6-5-7-9-19)24-22(25)15-12-18-10-13-20(14-11-18)17(2)3/h5-15,17,21H,4,16H2,1-3H3,(H,24,25)/b15-12+/t21-/m0/s1", "smiles": "CCOC(=O)[C@H](Cc1ccccc1)NC(=O)\\C=C\\c2ccc(cc2)C(C)C"}, {"compound_id": 3227589, "pref_name": "CYFLUTHRIN DIASTEREOISOMER III", "inchikey": "QQODLKZGRKWIFG-BPAFIMBUSA-N", "inchi": "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20+/m1/s1", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@@H](C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1"}, {"compound_id": 2321940, "pref_name": "ARA-5'-CMP", "inchikey": "IERHLVCPSMICTF-CCXZUQQUSA-N", "inchi": "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1", "smiles": "Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1"}, {"compound_id": 3443918, "pref_name": "2-METHYL-8,9-DIHYDRO-6H-BENZO[H]CHROMENO[4,3-B]QUINOLIN-6-ONE", "inchikey": "XLBKODSFFBSRDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO2/c1-12-6-9-18-16(10-12)20-17(21(23)24-18)11-14-8-7-13-4-2-3-5-15(13)19(14)22-20/h2-6,9-11H,7-8H2,1H3", "smiles": "Cc1ccc2OC(=O)c3cc4CCc5ccccc5c4nc3c2c1"}, {"compound_id": 3237124, "pref_name": "1,3,5-TRIAZINE-2,4-DIAMINE, 6,6'-(1,4-BUTANEDIYL)BIS-", "inchikey": "VVYBFJSLGGZKFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N10/c11-7-15-5(16-8(12)19-7)3-1-2-4-6-17-9(13)20-10(14)18-6/h1-4H2,(H4,11,12,15,16,19)(H4,13,14,17,18,20)", "smiles": "Nc1nc(CCCCc2nc(N)nc(N)n2)nc(N)n1"}, {"compound_id": 3257895, "pref_name": "1,1'-(OXYBIS((2-METHYLETHYLENE)OXY))BIS(3-(PERFLUORO-9-METHYLDECYL)PROPAN-2-OL)", "inchikey": "ACVJGNXQTVSKDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H24F46O5/c1-9(84-7-11(81)3-13(35,36)17(41,42)21(49,50)25(57,58)29(65,66)27(61,62)23(53,54)19(45,46)15(39,31(69,70)71)32(72,73)74)5-83-6-10(2)85-8-12(82)4-14(37,38)18(43,44)22(51,52)26(59,60)30(67,68)28(63,64)24(55,56)20(47,48)16(40,33(75,76)77)34(78,79)80/h9-12,81-82H,3-8H2,1-2H3", "smiles": "CC(OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)C(F)(F)F)COCC(OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)C(F)(F)F)C"}, {"compound_id": 2126643, "pref_name": "ESTRAMUSTINE", "inchikey": "FRPJXPJMRWBBIH-RBRWEJTLSA-N", "inchi": "InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O"}, {"compound_id": 3210476, "pref_name": "(2-CHLORO-5-ISOPROPYL-4-NITROPHENYL)(4-CHLOROPHENYL)ACETONITRILE", "inchikey": "PYFKNLQRSXRKNV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14Cl2N2O2/c1-10(2)13-7-14(16(19)8-17(13)21(22)23)15(9-20)11-3-5-12(18)6-4-11/h3-8,10,15H,1-2H3", "smiles": "N#CC(C1=CC=C(Cl)C=C1)C=2C=C(C(=CC2Cl)[N+](=O)[O-])C(C)C"}, {"compound_id": 3458265, "pref_name": "2-(4-PHENYLPIPERAZIN-1-YL)-4-PROPYL-PYRIMIDO[4,5-B][1,4]BENZOTHIAZINE", "inchikey": "IYHXJDKANDBYQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5S/c1-2-8-19-21-22(29-20-12-7-6-11-18(20)24-21)26-23(25-19)28-15-13-27(14-16-28)17-9-4-3-5-10-17/h3-7,9-12,24H,2,8,13-16H2,1H3", "smiles": "CCCc1nc(nc2Sc3ccccc3Nc12)N4CCN(CC4)c5ccccc5"}, {"compound_id": 3212563, "pref_name": "ISONONANOYL CHLORIDE", "inchikey": "GXIQQLXFFZDGHO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17ClO/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3", "smiles": "O=C(Cl)CCCCCC(C)C"}, {"compound_id": 3451857, "pref_name": "3-CHLORO-1-{2-[4-(CHLOROACETYL)PIPERAZIN-1-YL]ETHYL}-4-(2-HYDROXYPHENYL)AZETIDIN-2-ONE", "inchikey": "UXEONGFWXYXUDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21Cl2N3O3/c18-11-14(24)21-8-5-20(6-9-21)7-10-22-16(15(19)17(22)25)12-3-1-2-4-13(12)23/h1-4,15-16,23H,5-11H2", "smiles": "Oc1ccccc1C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl"}, {"compound_id": 3250408, "pref_name": "ISOPHORONE DIAMINE", "inchikey": "RNLHGQLZWXBQNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3", "smiles": "CC1(C)CC(N)CC(C)(CN)C1"}, {"compound_id": 3203596, "pref_name": "4-AMINO-N-[(1-BENZYL-2-PYRROLIDINYL)METHYL]-5-(ETHYLSULPHONYL)-2-METHOXYBENZAMIDE", "inchikey": "MCHCXHUXQSAMCF-UHFFFAOYSA-N", "inchi": "InChI=1/C22H29N3O4S/c1-3-30(27,28)21-12-18(20(29-2)13-19(21)23)22(26)24-14-17-10-7-11-25(17)15-16-8-5-4-6-9-16/h4-6,8-9,12-13,17H,3,7,10-11,14-15,23H2,1-2H3,(H,24,26)", "smiles": "O=C(NCC1N(CC=2C=CC=CC2)CCC1)C=3C=C(C(N)=CC3OC)S(=O)(=O)CC"}, {"compound_id": 3442014, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(NITRO(THIOCYANATO)METHYLENE)-HEXAHYDROPYRIMIDINE", "inchikey": "DIYKOOAMMRTVPC-VAWYXSNFSA-N", "inchi": "InChI=1S/C12H12ClN5O2S/c13-10-3-2-9(6-16-10)7-17-5-1-4-15-11(17)12(18(19)20)21-8-14/h2-3,6,15H,1,4-5,7H2/b12-11+", "smiles": "[O-][N+](=O)\\C(=C/1\\NCCCN1Cc2ccc(Cl)nc2)\\SC#N"}, {"compound_id": 3254780, "pref_name": "2-(2-PYRIDYL)BENZIMIDAZOLE", "inchikey": "YNFBMDWHEHETJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-8H,(H,14,15)", "smiles": "[nH]1c2c(cccc2)nc1c1ncccc1"}, {"compound_id": 3192865, "pref_name": "VOLAZOCINE", "inchikey": "SVKVWRTVTPUQBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N/c1-13-17-11-15-5-3-4-6-16(15)18(13,2)9-10-19(17)12-14-7-8-14/h3-6,13-14,17H,7-12H2,1-2H3", "smiles": "[H+].[Cl-].CC1C2Cc3ccccc3C1(C)CCN2CC4CC4"}, {"compound_id": 3257824, "pref_name": "(-)-ACORENONE", "inchikey": "HBTHUBMUAHAWBC-YDHLFZDLSA-N", "inchi": "InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15-/m0/s1", "smiles": "C[C@H]1CC[C@H]([C@]12CC=C(C(=O)C2)C)C(C)C"}, {"compound_id": 3230783, "pref_name": "ENDOXIFEN O-GLUCURONIDE", "inchikey": "HSQYCNXRYHIGKV-QXBBUDDSSA-N", "inchi": "InChI=1S/C31H35NO8/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)38-18-17-32-2)21-11-15-23(16-12-21)39-31-28(35)26(33)27(34)29(40-31)30(36)37/h4-16,26-29,31-35H,3,17-18H2,1-2H3,(H,36,37)/b25-24+/t26-,27-,28+,29-,31+/m0/s1", "smiles": "CC/C(=C(/c1ccc(cc1)OCCNC)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)/c1ccccc1"}, {"compound_id": 3222759, "pref_name": "CALCIUM DISTEARATE", "inchikey": "CJZGTCYPCWQAJB-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Ca+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3233573, "pref_name": "5-CHLOROMETHYL-2-IMINOOXAZOLINE", "inchikey": "ILLXLIKVXGHEOL-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7ClN2O/c5-1-3-2-7-4(6)8-3/h3H,1-2H2,(H2,6,7)", "smiles": "ClCC1OC(=NC1)N"}, {"compound_id": 3458530, "pref_name": "9-P-TOLYL-6B,7,9,9A-TETRAHYDRO-10-OXA-9-AZAPENTALENO[2,1-A]NAPHTHALEN-8-ONE", "inchikey": "ZVIQOTVYEXMPTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO2/c1-13-6-9-15(10-7-13)22-19(23)12-18-17-11-8-14-4-2-3-5-16(14)20(17)24-21(18)22/h2-11,18,21H,12H2,1H3", "smiles": "Cc1ccc(cc1)N2C3Oc4c(ccc5ccccc45)C3CC2=O"}, {"compound_id": 3256625, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 1-HYDROXY-4-(4-NITROPHENOXY)-, PHENYL ESTER", "inchikey": "MHGYCNASCKWCTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15NO6/c25-22-19-9-5-4-8-18(19)21(29-17-12-10-15(11-13-17)24(27)28)14-20(22)23(26)30-16-6-2-1-3-7-16/h1-14,25H", "smiles": "Oc1c(cc(Oc2ccc(cc2)[N+](=O)[O-])c2c1cccc2)C(=O)Oc1ccccc1"}, {"compound_id": 3252037, "pref_name": "2,3-DIMETHYLANILINE", "inchikey": "VVAKEQGKZNKUSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3", "smiles": "Cc1cccc(N)c1C"}, {"compound_id": 3258489, "pref_name": "2,3,4,7,8-PENTABROMODIBENZOFURAN", "inchikey": "KHQDJFUIVSESDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H", "smiles": "BrC1=C(Br)C=C2C(OC3=C(Br)C(Br)=C(Br)C=C23)=C1;Brc1cc2oc3c(Br)c(Br)c(Br)cc3c2cc1Br"}, {"compound_id": 3224534, "pref_name": "TRIS(2,4-DI-TERT-BUTYLPHENYL) PHOSPHATE", "inchikey": "AZSKHRTUXHLAHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H63O4P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3", "smiles": "CC(C)(C)C1=CC(=C(OP(=O)(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)C=C1)C(C)(C)C"}, {"compound_id": 3220702, "pref_name": "3,6,9,12-TETRAOXAHEXADECAN-1-OL", "inchikey": "MXVMODFDROLTFD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O5/c1-2-3-5-14-7-9-16-11-12-17-10-8-15-6-4-13/h13H,2-12H2,1H3", "smiles": "OCCOCCOCCOCCOCCCC"}, {"compound_id": 3458069, "pref_name": "(E)-2-(3-(4-HYDROXYPHENYL)ACRYLOYL)-3HBENZO[F]CHROMEN-3-ONE", "inchikey": "KJTDFYYBPQOVJP-YRNVUSSQSA-N", "inchi": "InChI=1S/C22H14O4/c23-16-9-5-14(6-10-16)7-11-20(24)19-13-18-17-4-2-1-3-15(17)8-12-21(18)26-22(19)25/h1-13,23H/b11-7+", "smiles": "Oc1ccc(\\C=C\\C(=O)C2=Cc3c(OC2=O)ccc4ccccc34)cc1"}, {"compound_id": 3441101, "pref_name": "2-METHOXY-5-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "FVASQYRDMRFHLE-CSKARUKUSA-N", "inchi": "InChI=1S/C11H14N4O3/c1-18-11-3-2-9(6-13-11)7-14-5-4-12-10(14)8-15(16)17/h2-3,6,8,12H,4-5,7H2,1H3/b10-8+", "smiles": "COc1ccc(CN2CCN/C/2=C\\[N+](=O)[O-])cn1"}, {"compound_id": 3251074, "pref_name": "OCTADECANAMIDE, N-[3-(4-MORPHOLINYL)PROPYL]-", "inchikey": "DIHCYFIQOLPTQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(28)26-19-17-20-27-21-23-29-24-22-27/h2-24H2,1H3,(H,26,28)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCN1CCOCC1"}, {"compound_id": 3202613, "pref_name": "2-CHLOROACRYLIC ACID", "inchikey": "SZTBMYHIYNGYIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)", "smiles": "OC(=O)C(=C)Cl"}, {"compound_id": 3432776, "pref_name": "2-AMINO-6-CHLORO-9-[[O-(CHLOROMETHYL)PHENYL]METHYL]PURINE ", "inchikey": "BISIUVWWBLFLPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2N5/c14-5-8-3-1-2-4-9(8)6-20-7-17-10-11(15)18-13(16)19-12(10)20/h1-4,7H,5-6H2,(H2,16,18,19)", "smiles": "Nc1nc(Cl)c2ncn(Cc3ccccc3CCl)c2n1"}, {"compound_id": 3233196, "pref_name": "HYDROXYETHYL CELLULOSE", "inchikey": "CWSZBVAUYPTXTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H52O21/c1-10-15(34)16(35)24(13(8-33)45-10)49-28-20(39)18(37)25(50-29-26(43-5-4-30)21(40)23(42-3)12(7-32)47-29)14(48-28)9-44-27-19(38)17(36)22(41-2)11(6-31)46-27/h10-40H,4-9H2,1-3H3", "smiles": "COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OCCO)OC1CO"}, {"compound_id": 3441610, "pref_name": "(E)-13-(ALLYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "FAMVZHLWKFYEEI-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H30N2O2/c1-2-15-21-19-16-11-9-7-5-3-4-6-8-10-12-17(20)18-14-13-16/h2H,1,3-15H2,(H,18,20)/b19-16+", "smiles": "C=CCO\\N=C\\1/CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 3233032, "pref_name": "1,2,3,4-TETRAHYDRO-5-NITRONAPHTHALENE", "inchikey": "VXZHOWCMXKLZNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2", "smiles": "[O-][N+](=O)c1c2CCCCc2ccc1"}, {"compound_id": 3234964, "pref_name": "6-ETHYLIDENEOCTAHYDRO-2H-5,8-METHANOCHROMEN-2-ONE", "inchikey": "LLVFKEOMLYDSGT-FARCUNLSSA-N", "inchi": "InChI=1S/C12H16O2/c1-2-7-5-8-6-10(7)9-3-4-11(13)14-12(8)9/h2,8-10,12H,3-6H2,1H3/b7-2+", "smiles": "CC=C1/CC2CC1C3CCC(=O)OC23"}, {"compound_id": 3251959, "pref_name": "ETHYL PERFLUOROPROPIONATE", "inchikey": "DBOFMRQAMAZKQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5F5O2/c1-2-12-3(11)4(6,7)5(8,9)10/h2H2,1H3", "smiles": "CCOC(=O)C(F)(F)C(F)(F)F"}, {"compound_id": 3460902, "pref_name": "N-BENZYLCINNAMAMIDE", "inchikey": "MPWRITRYGLHZBT-VAWYXSNFSA-N", "inchi": "InChI=1S/C16H15NO/c18-16(12-11-14-7-3-1-4-8-14)17-13-15-9-5-2-6-10-15/h1-12H,13H2,(H,17,18)/b12-11+", "smiles": "O=C(NCc1ccccc1)\\C=C\\c2ccccc2"}, {"compound_id": 3457605, "pref_name": "ACONITANE-3,8,13,14-TETROL,20-ETHYL-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY-14-BENZOATE 3,8,13-TRIACETATE,1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,16-BETA)", "inchikey": "BAKRCOYPPGTZGG-SXNSKGHRSA-N", "inchi": "InChI=1S/C38H51NO12/c1-9-39-18-35(19-44-5)25(48-20(2)40)15-26(45-6)38-24-16-36(50-21(3)41)27(46-7)17-37(51-22(4)42,29(32(38)39)30(47-8)31(35)38)28(24)33(36)49-34(43)23-13-11-10-12-14-23/h10-14,24-33H,9,15-19H2,1-8H3/t24-,25-,26+,27+,28-,29-,30+,31-,32?,33-,35+,36+,37-,38+/m1/s1", "smiles": "CCN1C[C@]2(COC)[C@@H](C[C@H](OC)[C@@]34[C@@H]5C[C@]6(OC(=O)C)[C@H](C[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@H]([C@H](OC)[C@H]23)C14)OC)OC(=O)C"}, {"compound_id": 3216181, "pref_name": "METHYL 2,5-DICHLOROBENZOATE", "inchikey": "SPJQBGGHUDNAIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3", "smiles": "COC(=O)c1c(Cl)ccc(Cl)c1"}, {"compound_id": 3450373, "pref_name": "N-(4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL)-2-NITROBENZENESULFONAMIDE", "inchikey": "AMGOXAAPMXOLIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F4N2O4S/c14-10-6-5-8(7-9(10)13(15,16)17)18-24(22,23)12-4-2-1-3-11(12)19(20)21/h1-7,18H", "smiles": "[O-][N+](=O)c1ccccc1S(=O)(=O)Nc2ccc(F)c(c2)C(F)(F)F"}, {"compound_id": 3231008, "pref_name": "M3", "inchikey": "OAAPYTCHFIIVON-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-24(31-5)25(17-21)32-6)13-7-14-28(3)15-12-20-8-10-23(30-4)22(29)16-20/h8-11,16-17,19,29H,7,12-15H2,1-6H3", "smiles": "COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1O"}, {"compound_id": 3447484, "pref_name": "N-[1-METHYL-3-(3-TRIFLUOROMETHYLPHENOXY)-PYRAZOL-4-YL]-4-FLUOROBENZAMIDE", "inchikey": "HQARNMSMROTZHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F4N3O2/c1-25-10-15(23-16(26)11-5-7-13(19)8-6-11)17(24-25)27-14-4-2-3-12(9-14)18(20,21)22/h2-10H,1H3,(H,23,26)", "smiles": "Cn1cc(NC(=O)c2ccc(F)cc2)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3196501, "pref_name": "N-CYCLOHEXYL-4-METHYLBENZENESULFONAMIDE", "inchikey": "DKYVVNLWACXMDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h7-10,12,14H,2-6H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1"}, {"compound_id": 3241108, "pref_name": "RAMIFENAZONE", "inchikey": "XOZLRRYPUKAKMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12/h5-10,15H,1-4H3", "smiles": "CC(C)Nc1c(C)n(C)n(-c2ccccc2)c1=O"}, {"compound_id": 3430974, "pref_name": "7-METHOXY-3A,10B-DIMETHYL-1,2,3,3A,5A,7,10B,10C-OCTAHYDRO-5,8-DIOXAACEPHENTHRYLENE-4,9-DIONE ", "inchikey": "XFWZBMTTXLUWKW-YIUHCBHRSA-N", "inchi": "InChI=1S/C17H20O5/c1-16-5-4-6-17(2)13(16)11(21-15(17)19)7-9-10(16)8-12(18)22-14(9)20-3/h7-8,11,13-14H,4-6H2,1-3H3/t11-,13-,14+,16-,17+/m1/s1", "smiles": "CO[C@H]1OC(=O)C=C2C1=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@]2(C)[C@@H]34"}, {"compound_id": 3255340, "pref_name": "(1,1'-BIPHENYL)-4-OL, 4'-BROMO-", "inchikey": "ARUBXNBYMCVENE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9BrO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H", "smiles": "Oc1ccc(cc1)c1ccc(Br)cc1"}, {"compound_id": 3451280, "pref_name": "N-(6-ACETAMIDOBENZO[D]THIAZOL-2-YL)-2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)ACETAMIDE", "inchikey": "MWFOXHMXPAMTNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H43N9O2S/c1-20-12-21(2)17-42(16-20)32-39-31(40-33(41-32)43-18-22(3)13-23(4)19-43)25-6-8-26(9-7-25)35-15-30(45)38-34-37-28-11-10-27(36-24(5)44)14-29(28)46-34/h6-11,14,20-23,35H,12-13,15-19H2,1-5H3,(H,36,44)(H,37,38,45)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4nc5ccc(NC(=O)C)cc5s4)cc3)N6CC(C)CC(C)C6"}, {"compound_id": 3455755, "pref_name": "(Z)-2-[(2,3-DIMETHOXYPHENYL)METHYLENE]-4,6-DIMETHOXY-3(2H)-BENZOFURANONE", "inchikey": "VOIPJKCPGVDWQP-PXNMLYILSA-N", "inchi": "InChI=1S/C19H18O6/c1-21-12-9-14(23-3)17-15(10-12)25-16(18(17)20)8-11-6-5-7-13(22-2)19(11)24-4/h5-10H,1-4H3/b16-8-", "smiles": "COc1cc(OC)c2C(=O)\\C(=C\\c3cccc(OC)c3OC)\\Oc2c1"}, {"compound_id": 3442797, "pref_name": "2(S)-N-[3'-(ACETYLTHIO)-2'(S)-METHYL-1'OXOPROPYL]-4-ALPHA(S)-(PHENYLMETHYL)PYROGLUTAMIC ACID", "inchikey": "LKCGZUUHESKZKJ-UGFHNGPFSA-N", "inchi": "InChI=1S/C18H21NO5S/c1-11(10-25-12(2)20)16(21)19-15(18(23)24)9-14(17(19)22)8-13-6-4-3-5-7-13/h3-7,11,14-15H,8-10H2,1-2H3,(H,23,24)/t11-,14+,15+/m1/s1", "smiles": "C[C@H](CSC(=O)C)C(=O)N1[C@@H](C[C@H](Cc2ccccc2)C1=O)C(=O)O"}, {"compound_id": 3252300, "pref_name": "2,2'-THIOBISETHANOL", "inchikey": "YODZTKMDCQEPHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2", "smiles": "OCCSCCO"}, {"compound_id": 3221739, "pref_name": "4-NITROPHENETHYL BROMIDE", "inchikey": "NTURQZFFJDCTMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6H2", "smiles": "[O-][N+](=O)c1ccc(CCBr)cc1"}, {"compound_id": 3251003, "pref_name": "1-(1H-INDOL-3-YL)PROPAN-1-ONE", "inchikey": "KMVYYLYKRGELJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO/c1-2-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3", "smiles": "CCC(=O)c1c[nH]c2c1cccc2"}, {"compound_id": 3208751, "pref_name": "VENLAFAXINE MET 9 - 311", "inchikey": "PEAQSCHONAMUIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29NO4/c1-18(2)11-13(17(21)9-5-4-6-10-17)12-7-8-14(22-3)16(20)15(12)19/h7-8,13,15-16,19-21H,4-6,9-11H2,1-3H3", "smiles": "OC1(CCCCC1)C(CN(C)C)C2=CC=C(C(O)C2O)OC"}, {"compound_id": 3241086, "pref_name": "L-HISTIDINE, N-.BETA.-ALANYL-", "inchikey": "CQOVPNPJLQNMDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)", "smiles": "C1=C(N=CN1)CC(C(=O)O)NC(=O)CCN"}, {"compound_id": 3426768, "pref_name": "ETHYL CAFFEATE", "inchikey": "WDKYDMULARNCIS-GQCTYLIASA-N", "inchi": "InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+", "smiles": "CCOC(=O)\\C=C\\c1ccc(O)c(O)c1"}, {"compound_id": 3252316, "pref_name": "TERGURIDE", "inchikey": "JOAHPSVPXZTVEP-YXJHDRRASA-N", "inchi": "InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16-,18-/m0/s1", "smiles": "OC(=O)/C=CC(=O)O.CCN(CC)C(=O)NC1CC2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1"}, {"compound_id": 3447308, "pref_name": "(E)-N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5,5-DIMETHYLTETRAHYDROPYRIMIDIN-2(1H)-YLIDENE)NITRAMIDE", "inchikey": "XCHQVZDRLDADJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClN5O2/c1-12(2)7-15-11(16-18(19)20)17(8-12)6-9-3-4-10(13)14-5-9/h3-5H,6-8H2,1-2H3,(H,15,16)", "smiles": "CC1(C)CN\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1"}, {"compound_id": 3443109, "pref_name": "2-[N-(6-METHYLBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(2,3-DICHLOROPIPERAZINE-1-YL)METHANONE", "inchikey": "FZGYTBGHMVFHMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2N5OS/c1-10-4-5-12-13(9-10)27-18(23-12)24-16-11(3-2-6-22-16)17(26)25-8-7-21-14(19)15(25)20/h2-6,9,14-15,21H,7-8H2,1H3,(H,22,23,24)", "smiles": 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"KEOITPILCOILGM-LLJOFIFVSA-N", "inchi": "InChI=1/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)", "smiles": "O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(C)C(O)C(O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1"}, {"compound_id": 3245072, "pref_name": "ALPHA,4-DICHLOROANISOLE", "inchikey": "PJLGIZXAYTZSIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,5H2", "smiles": "ClCOc1ccc(Cl)cc1"}, {"compound_id": 3446011, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-4,4-DIMETHYL-3-[(PHENOXYCARBONYL)AMINO]PENTANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "LZSWEWBDGHIASU-NMHHZBEOSA-N", "inchi": "InChI=1S/C45H55NO15/c1-23-28(59-39(53)32(50)35(41(4,5)6)46-40(54)58-27-18-14-11-15-19-27)21-45(55)37(60-38(52)26-16-12-10-13-17-26)34-43(9,29(49)20-30-44(34,22-56-30)61-25(3)48)36(51)33(57-24(2)47)31(23)42(45,7)8/h10-19,28-30,32-35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/t28-,29-,30+,32+,33+,34-,35+,37-,43+,44-,45+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)Oc6ccccc6)C(C)(C)C)C(=C1C5(C)C)C"}, {"compound_id": 3261889, "pref_name": "O,O-BIS(4-DODECYLPHENYL) HYDROGEN PHOSPHORODITHIOATE", "inchikey": "KIHVMOUITFPOEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H59O2PS2/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-29-35(30-26-33)37-39(40,41)38-36-31-27-34(28-32-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3,(H,40,41)", "smiles": "CCCCCCCCCCCCc1ccc(OP(S)(=S)Oc2ccc(CCCCCCCCCCCC)cc2)cc1"}, {"compound_id": 3231569, "pref_name": "11-KETO OXCARBAZEPINE", "inchikey": "GUBHPEHRMYFCMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8H,(H2,16,20)", "smiles": "NC(=O)N1C2=CC=CC=C2C(=O)C(=O)C2=CC=CC=C12"}, {"compound_id": 3232238, "pref_name": "PHOSPHINE OXIDE, BENZYLDIPHENYL- (6CI,7CI,8CI)", "inchikey": "NXGAOFONOFYCNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2", "smiles": "C3=C([P](C1=CC=CC=C1)(CC2=CC=CC=C2)=O)C=CC=C3"}, {"compound_id": 3436070, "pref_name": "2-{[5-(4-DIMETHYLAMINOPHENYL)-[1,3,4]THIADIAZOL-2-YLAMINO]-METHYL}-3H-QUINAZOLIN-4-ONE", "inchikey": "CCQUZVLOGBGFPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N6OS/c1-25(2)13-9-7-12(8-10-13)18-23-24-19(27-18)20-11-16-21-15-6-4-3-5-14(15)17(26)22-16/h3-10H,11H2,1-2H3,(H,20,24)(H,21,22,26)", "smiles": "CN(C)c1ccc(cc1)c2nnc(NCC3=Nc4ccccc4C(=O)N3)s2"}, {"compound_id": 3220251, "pref_name": "PINAFIDE", "inchikey": "GBOQUHPYCRYKGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O4/c22-17-14-5-3-4-12-10-13(21(24)25)11-15(16(12)14)18(23)20(17)9-8-19-6-1-2-7-19/h3-5,10-11H,1-2,6-9H2", "smiles": "[O-][N+](=O)c1cc2cccc3C(=O)N(CCN4CCCC4)C(=O)c(c1)c23"}, {"compound_id": 3450434, "pref_name": "2-((4-CHLOROPHENOXY)METHYL)-6,7-DIMETHOXY-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "CNFIUPRZNRCPLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClNO5/c1-21-14-7-12-13(8-15(14)22-2)19-16(24-17(12)20)9-23-11-5-3-10(18)4-6-11/h3-8H,9H2,1-2H3", "smiles": "COc1cc2N=C(COc3ccc(Cl)cc3)OC(=O)c2cc1OC"}, {"compound_id": 3259372, "pref_name": "TRIPOTASSIUM P-[4,5-DIHYDRO-3-METHYL-4-[5-[3-METHYL-5-OXIDO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]PENTA-2,4-DIENYLIDENE]-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "DJFUBWSUSQRGPS-COZHKOKDSA-N", "inchi": "InChI=1S/C25H22N4O8S2/c1-16-22(24(30)28(26-16)18-8-12-20(13-9-18)38(32,33)34)6-4-3-5-7-23-17(2)27-29(25(23)31)19-10-14-21(15-11-19)39(35,36)37/h3-15,30H,1-2H3,(H,32,33,34)(H,35,36,37)/b5-3+,6-4?,23-7+", "smiles": "[K+].[K+].[K+].Cc1nn(c([O-])c1C=C/C=C/C=C/2C(=NN(c3ccc(cc3)[S]([O-])(=O)=O)C2=O)C)c4ccc(cc4)[S]([O-])(=O)=O"}, {"compound_id": 3453555, "pref_name": "1-BUTYL-N-(4-TERT-BUTYLBENZYL)-4-CHLORO-3-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "PLRPLIIVMLORLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28ClN3O/c1-6-7-12-24-18(17(21)14(2)23-24)19(25)22-13-15-8-10-16(11-9-15)20(3,4)5/h8-11H,6-7,12-13H2,1-5H3,(H,22,25)", "smiles": "CCCCn1nc(C)c(Cl)c1C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3252282, "pref_name": "TRIERUCIN", "inchikey": "XDSPGKDYYRNYJI-IUPFWZBJSA-N", "inchi": "InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26-,30-27-", "smiles": "CCCCCCCCC=C/CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3244995, "pref_name": "2-NAPHTHALENECARBOXALDEHYDE, 3-ETHYL-5,6,7,8-TETRAHYDRO-5,5,8,8-TETRAMETHYL-", "inchikey": "QCWQUWUCARNNRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O/c1-6-12-9-14-15(10-13(12)11-18)17(4,5)8-7-16(14,2)3/h9-11H,6-8H2,1-5H3", "smiles": "CCc1cc2c(cc1C=O)C(C)(C)CCC2(C)C"}, {"compound_id": 3454889, "pref_name": "ISOPROPYL 3-(2,5-DICHLOROPHENYLCARBAMOYL)-5,6-DIMETHYLPYRAZINE-2-CARBOXYLATE", "inchikey": "OKOLKUHQDUTVQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2N3O3/c1-8(2)25-17(24)15-14(20-9(3)10(4)21-15)16(23)22-13-7-11(18)5-6-12(13)19/h5-8H,1-4H3,(H,22,23)", "smiles": "CC(C)OC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2Cl"}, {"compound_id": 3434284, "pref_name": "(E/Z)-13-(2-METHYL-2-(P-TOLYLOXY)PROPANOYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "YYNJQDMARYSQEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H39NO5/c1-21-16-18-23(19-17-21)31-26(2,3)25(29)32-27-22-13-10-8-6-4-5-7-9-11-15-24(28)30-20-12-14-22/h16-19H,4-15,20H2,1-3H3", "smiles": "Cc1ccc(OC(C)(C)C(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2)cc1"}, {"compound_id": 3429269, "pref_name": "N'-(2-HYDROXYBENZYLIDENE)NICOTINOHYDRAZIDE", "inchikey": "OKDDWARZPQNZRT-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H11N3O2/c17-12-6-2-1-4-10(12)9-15-16-13(18)11-5-3-7-14-8-11/h1-9,17H,(H,16,18)/b15-9+", "smiles": "Oc1ccccc1\\C=N\\NC(=O)c2cccnc2"}, {"compound_id": 3216692, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-[ETHYL[(PENTADECAFLUOROHEPTYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "VOQYRTHXEXILMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14F15NO4S/c1-4-31(5-6-35-8(32)7(2)3)36(33,34)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h2,4-6H2,1,3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C(=C)C)C"}, {"compound_id": 3428783, "pref_name": "5-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-CYCLOPROPYL-1-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE ", "inchikey": "GLHRDFFFXHECHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N7O/c1-2-13-31-20(21(23(25)32)22(28-31)17-11-12-17)14-15-7-9-16(10-8-15)18-5-3-4-6-19(18)24-26-29-30-27-24/h3-10,17H,2,11-14H2,1H3,(H2,25,32)(H,26,27,29,30)", "smiles": "CCCn1nc(C2CC2)c(C(=O)N)c1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3262170, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENE-1(OR 2)-METHANOL, ACETATE", "inchikey": "TXFBASMXWNIAGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-8(14)15-7-11-4-5-12-9-2-3-10(6-9)13(11)12/h9-13H,2-7H2,1H3", "smiles": "CC(=O)OCC1CCC2C3CCC(C3)C12"}, {"compound_id": 3254714, "pref_name": "1,3-DICHLORO-5-ETHYL-5-METHYLHYDANTOIN", "inchikey": "OFTZZDZZNXTWFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8Cl2N2O2/c1-3-6(2)4(11)9(7)5(12)10(6)8/h3H2,1-2H3", "smiles": "CCC1(C)N(Cl)C(=O)N(Cl)C1=O"}, {"compound_id": 3215806, "pref_name": "CALCIUM GLYCINATE", "inchikey": "OFNJDDJDXNMTHZ-UHFFFAOYSA-L", "inchi": "InChI=1/2C2H5NO2.Ca/c2*3-1-2(4)5;/h2*1,3H2,(H,4,5);/q;;+2/p-2", "smiles": "[Ca+2].NCC(=O)[O-].NCC(=O)[O-]"}, {"compound_id": 3445835, "pref_name": "1-(4-CHLOROPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)THIOUREA", "inchikey": "PJZPHJLYSPGRSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3S2/c19-12-6-8-13(9-7-12)20-17(23)22-18-21-16-14-4-2-1-3-11(14)5-10-15(16)24-18/h1-10H,(H2,20,21,22,23)", "smiles": "Clc1ccc(NC(=S)Nc2nc3c(ccc4ccccc34)s2)cc1"}, {"compound_id": 3430146, "pref_name": "2-(2-(2,4-DIFLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-PHENOXYPHENYL)ACETAMIDE", "inchikey": "QZTRKOHJAOEQLJ-COOPMVRXSA-N", "inchi": "InChI=1S/C24H19F2N3O2S/c1-29-18(15-32-24(29)28-22-12-7-16(25)13-21(22)26)14-23(30)27-17-8-10-20(11-9-17)31-19-5-3-2-4-6-19/h2-13,15H,14H2,1H3,(H,27,30)/b28-24-", "smiles": "CN1C(=CS/C/1=N\\c2ccc(F)cc2F)CC(=O)Nc3ccc(Oc4ccccc4)cc3"}, {"compound_id": 3456339, "pref_name": "(E)-(3,5-DIMETHYLISOXAZOL-4-YL)(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "SGMZGGOXWYVRFB-ZNTNEXAZSA-N", "inchi": "InChI=1S/C22H24N2O3/c1-14-10-11-15(2)20(12-14)26-13-18-8-6-7-9-19(18)22(24-25-5)21-16(3)23-27-17(21)4/h6-12H,13H2,1-5H3/b24-22+", "smiles": "CO\\N=C(/c1ccccc1COc2cc(C)ccc2C)\\c3c(C)onc3C"}, {"compound_id": 3250193, "pref_name": "N,N'-[PHOSPHINICOBIS(OXY-2,1-ETHANEDIYL)]BIS[N-ETHYL-PERFLUOROPENTANESULFONAMIDE]", "inchikey": "RJFPABCSTACHQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19F22N2O8PS2/c1-3-41(52(45,46)17(37,38)13(27,28)9(19,20)11(23,24)15(31,32)33)5-7-49-51(43,44)50-8-6-42(4-2)53(47,48)18(39,40)14(29,30)10(21,22)12(25,26)16(34,35)36/h3-8H2,1-2H3,(H,43,44)", "smiles": "C(CO[P](=O)(O)OCCN([S](C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CC)N([S](C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CC"}, {"compound_id": 3222653, "pref_name": "2-CHLORO-5-NITROBENZYL ALCOHOL", "inchikey": "NNLQYDLTFRXAKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-3,10H,4H2", "smiles": "OCc1c(Cl)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3460825, "pref_name": "1-(4-CHLOROPHENYL)-3-(2-(PYRIDIN-2-YL)ETHYL)UREA", "inchikey": "IPJBDZBGMSYJGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN3O/c15-11-4-6-13(7-5-11)18-14(19)17-10-8-12-3-1-2-9-16-12/h1-7,9H,8,10H2,(H2,17,18,19)", "smiles": "Clc1ccc(NC(=O)NCCc2ccccn2)cc1"}, {"compound_id": 3252753, "pref_name": "ETHYL 7-METHYL-9-OXO-9H-THIOXANTHENE-3-CARBOXYLATE", "inchikey": "RUTWJXNBRUVCAF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14O3S/c1-3-20-17(19)11-5-6-12-15(9-11)21-14-7-4-10(2)8-13(14)16(12)18/h4-9H,3H2,1-2H3", "smiles": "O=C(OCC)C1=CC=C2C(=O)C3=CC(=CC=C3SC2=C1)C"}, {"compound_id": 3434576, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-(2-(TRIFLUOROMETHYL)PHENYL)ETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "VGWINDOTVHPVRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClF3N4O2S/c1-12(2)28-21(32)20(16-7-5-6-8-17(16)23(25,26)27)31(15-10-9-13(3)18(24)11-15)22(33)19-14(4)34-30-29-19/h5-12,20H,1-4H3,(H,28,32)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccccc3C(F)(F)F"}, {"compound_id": 3240599, "pref_name": "(E)-2-METHYL-1-METHYLTHIO-2-BUTENE", "inchikey": "PBWZEERIWACABP-GQCTYLIASA-N", "inchi": "InChI=1S/C6H12S/c1-4-6(2)5-7-3/h4H,5H2,1-3H3/b6-4+", "smiles": "C/C=C(C)/CSC"}, {"compound_id": 2319172, "pref_name": "RSV-604", "inchikey": "MTPVBMVUENFFLL-HXUWFJFHSA-N", "inchi": "InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m1/s1", "smiles": "O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O"}, {"compound_id": 3246632, "pref_name": "4-(((2-AMINOPHENYL)METHYL)AMINO)CYCLOHEXYL ACETATE", "inchikey": "VPLIJSLZFWAYSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O2/c1-11(18)19-14-8-6-13(7-9-14)17-10-12-4-2-3-5-15(12)16/h2-5,13-14,17H,6-10,16H2,1H3", "smiles": "CC(=O)OC1CCC(CC1)NCc1ccccc1N"}, {"compound_id": 3440550, "pref_name": "PINORESINOL-4'-O-[4',6'-O-(E)-DIFERULOYL]-BETA-D-GLUCOPYRANOSIDE", "inchikey": "IKOMYZTZWSQHKE-PEUCKEPFSA-N", "inchi": "InChI=1S/C46H48O17/c1-54-34-17-24(5-11-30(34)47)7-15-39(50)58-23-38-45(63-40(51)16-8-25-6-12-31(48)35(18-25)55-2)41(52)42(53)46(62-38)61-33-14-10-27(20-37(33)57-4)44-29-22-59-43(28(29)21-60-44)26-9-13-32(49)36(19-26)56-3/h5-20,28-29,38,41-49,52-53H,21-23H2,1-4H3/b15-7+,16-8+/t28-,29-,38-,41-,42-,43+,44+,45-,46-/m1/s1", "smiles": "COc1cc(\\C=C\\C(=O)OC[C@H]2O[C@@H](Oc3ccc(cc3OC)[C@@H]4OC[C@@H]5[C@H]4CO[C@H]5c6ccc(O)c(OC)c6)[C@H](O)[C@@H](O)[C@@H]2OC(=O)\\C=C\\c7ccc(O)c(OC)c7)ccc1O"}, {"compound_id": 3429707, "pref_name": "FLAVOKAWAIN A", "inchikey": "CGIBCVBDFUTMPT-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2c(O)cc(OC)cc2OC)cc1"}, {"compound_id": 3198396, "pref_name": "N2-[(PHENYLMETHOXY)CARBONYL]-L-ARGININE", "inchikey": "SJSSFUMSAFMFNM-NSHDSACASA-N", "inchi": "InChI=1/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCCNC(=N)N"}, {"compound_id": 3223641, "pref_name": "N'-(2-(2-METHOXYETHOXY)ETHYL)-2-METHYLBENZENE-1,4-DIAMINE", "inchikey": "AOLGFPDCWWJUQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O2/c1-10-9-11(3-4-12(10)13)14-5-6-16-8-7-15-2/h3-4,9,14H,5-8,13H2,1-2H3", "smiles": "COCCOCCNc1cc(C)c(N)cc1"}, {"compound_id": 3248836, "pref_name": "TYRPHOSTIN B42, 4-O-GLUCURONIDE", "inchikey": "SSBVDYQLOOVCBF-DLYXBSSTSA-N", "inchi": "InChI=1S/C23H22N2O9/c24-10-14(21(30)25-11-12-4-2-1-3-5-12)8-13-6-7-16(15(26)9-13)33-23-19(29)17(27)18(28)20(34-23)22(31)32/h1-9,17-20,23,26-29H,11H2,(H,25,30)(H,31,32)/b14-8+/t17-,18-,19+,20-,23+/m0/s1", "smiles": "c1ccc(cc1)CN=C(/C(=C/c1ccc(c(c1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)/C#N)O"}, {"compound_id": 3208990, "pref_name": "D&AMP", "inchikey": "XLTMWFMRJZDFFD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H10ClN3O3/c17-13-9-11(20(22)23)6-7-14(13)18-19-16-12-4-2-1-3-10(12)5-8-15(16)21/h1-9,21H", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=C(O)C=CC=3C=CC=CC32)C(Cl)=C1"}, {"compound_id": 3217818, "pref_name": "TRIPELARGONIN", "inchikey": "YRIMSXJXBHUHJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H56O6/c1-4-7-10-13-16-19-22-28(31)34-25-27(36-30(33)24-21-18-15-12-9-6-3)26-35-29(32)23-20-17-14-11-8-5-2/h27H,4-26H2,1-3H3", "smiles": "CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC"}, {"compound_id": 3459845, "pref_name": "(1S,3S,5S)-2-[(S)-2-AMINO-2-((3S,5R,7S)-3-HYDROXY-ADAMANTAN-1-YL)-ACETYL]-2-AZA-BICYCLO[3.1.0]HEXANE-3-CARBONITRILE", "inchikey": "QGJUIPDUBHWZPV-YGHIAVHYSA-N", "inchi": "InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11+,12-,13+,14+,15-,17?,18-/m1/s1", "smiles": "N[C@H](C(=O)N1[C@@H](C[C@@H]2C[C@H]12)C#N)C34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4"}, {"compound_id": 3205122, "pref_name": "2-BROMO-N-[2-(2-FLUOROBENZOYL)-4-NITROPHENYL]-N-METHYLACETAMIDE", "inchikey": "XVSYYXIAMSDAFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12BrFN2O4/c1-19(15(21)9-17)14-7-6-10(20(23)24)8-12(14)16(22)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3", "smiles": "O=C(C=1C=CC=CC1F)C2=CC(=CC=C2N(C(=O)CBr)C)[N+](=O)[O-]"}, {"compound_id": 3427691, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(PERFLUOROBENZYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "MYHNQMLUZIOCBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22F5N7O/c1-2-3-8-20-35-39(14-19-21(28)23(30)25(32)24(31)22(19)29)27(40)38(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-33-36-37-34-26/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,33,34,36,37)", "smiles": "CCCCC1=NN(Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3457883, "pref_name": "N,N'-(2,2'-(2,2'-(1,1'-BINAPHTHYL-2,2'-DIYLBIS(OXY))BIS(ETHANE-2,1-DIYL))BIS(SULFANEDIYL)BIS(ETHANE-2,1-DIYL))BIS(2-(1H-TETRAZOL-1-YL)ACETAMIDE", "inchikey": "PRMWALQBXPWEMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H36N10O4S2/c45-31(21-43-23-37-39-41-43)35-13-17-49-19-15-47-29-11-9-25-5-1-3-7-27(25)33(29)34-28-8-4-2-6-26(28)10-12-30(34)48-16-20-50-18-14-36-32(46)22-44-24-38-40-42-44/h1-12,23-24H,13-22H2,(H,35,45)(H,36,46)", "smiles": "O=C(Cn1cnnn1)NCCSCCOc2ccc3ccccc3c2c4c(OCCSCCNC(=O)Cn5cnnn5)ccc6ccccc46"}, {"compound_id": 2124694, "pref_name": "MODAFINIL", "inchikey": "YFGHCGITMMYXAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)", "smiles": "NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1"}, {"compound_id": 3202722, "pref_name": "N-(2-METHOXY-5-OCTADECANOYLAMINOPHENYL)-2-(3-BENZYL-2,5-DIOXOIMIDAZOLIDIN-1-YL)-4,4-DIMETHYL-3-OXOPENTANOIC ACIDAMIDE", "inchikey": "KHSLUUMZDCBMJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H62N4O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-36(47)43-33-27-28-35(52-5)34(29-33)44-40(50)38(39(49)42(2,3)4)46-37(48)31-45(41(46)51)30-32-24-21-20-22-25-32/h20-22,24-25,27-29,38H,6-19,23,26,30-31H2,1-5H3,(H,43,47)(H,44,50)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)c(NC(=O)C(N2C(=O)CN(Cc3ccccc3)C2=O)C(=O)C(C)(C)C)c1"}, {"compound_id": 3210162, "pref_name": "[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] HYDROGEN SULFATE", "inchikey": "OLJYZVCOHXCPAB-JXMROGBWSA-N", "inchi": "InChI=1S/C10H18O4S/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,11,12,13)/b10-7+", "smiles": "CC(=CCC/C(=C/COS(=O)(=O)O)/C)C"}, {"compound_id": 2126992, "pref_name": "IMEXON", "inchikey": "BIXBBIPTYBJTRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)", "smiles": "N=C1NC(=O)N2CC12"}, {"compound_id": 3435343, "pref_name": "N,N'-BIS(3-NITROBENZYLIDENE)CYCLOHEXANE-1,2-DIAMINE", "inchikey": "BUVWLXJOISQWFF-JFMUQQRKSA-N", "inchi": "InChI=1S/C20H20N4O4/c25-23(26)17-7-3-5-15(11-17)13-21-19-9-1-2-10-20(19)22-14-16-6-4-8-18(12-16)24(27)28/h3-8,11-14,19-20H,1-2,9-10H2/b21-13+,22-14+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\C2CCCCC2\\N=C\\c3cccc(c3)[N+](=O)[O-])c1"}, {"compound_id": 3204924, "pref_name": "(TRANS,TRANS)-4-BUTYL-4'-PROPYL-1,1'-BICYCLOHEXYL", "inchikey": "QYGWJCMCLQAINT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36/c1-3-5-7-17-10-14-19(15-11-17)18-12-8-16(6-4-2)9-13-18/h16-19H,3-15H2,1-2H3/t16-,17-,18+,19+", "smiles": "CCCCC1CCC(CC1)C1CCC(CCC)CC1"}, {"compound_id": 2127819, "pref_name": "PHENOXYBENZAMINE", "inchikey": "QZVCTJOXCFMACW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3", "smiles": "CC(COc1ccccc1)N(CCCl)Cc1ccccc1"}, {"compound_id": 3224252, "pref_name": "4-(PHENYLCARBOXAMIDO)-2-METHOXY-5-METHYLBENZENEDIAZONIUM CHLORIDE", "inchikey": "NWJZRZVLSHYKLM-UHFFFAOYSA-O", "inchi": "InChI=1S/C15H13N3O2/c1-10-8-13(18-16)14(20-2)9-12(10)17-15(19)11-6-4-3-5-7-11/h3-9H,1-2H3/p+1", "smiles": "[Cl-].COc1cc(NC(=O)c2ccccc2)c(C)cc1[N+]#N"}, {"compound_id": 3259092, "pref_name": "CHLOROMETHYL 4-CHLOROPHENYL SULFIDE", "inchikey": "XPJUCMIJGVAEGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,5H2", "smiles": "ClCSc1ccc(Cl)cc1"}, {"compound_id": 3202459, "pref_name": "2,3-DIHYDROBENZOFURAN", "inchikey": "HBEDSQVIWPRPAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2", "smiles": "C1Cc2c(O1)cccc2"}, {"compound_id": 2125324, "pref_name": "SULFAMETHOXAZOLE", "inchikey": "JLKIGFTWXXRPMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)", "smiles": "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1"}, {"compound_id": 3434365, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-(5-FLUORO-2-METHYLPHENYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "NLYBRSOZRAYKIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20ClFN6O3/c1-16-4-6-18(28)11-19(16)24-26(14-29,15-30)22(20-3-2-10-37-20)23(34(35)36)25-32(8-9-33(24)25)13-17-5-7-21(27)31-12-17/h2-7,10-12,22,24H,8-9,13H2,1H3", "smiles": "Cc1ccc(F)cc1C2N3CCN(Cc4ccc(Cl)nc4)C3=C(C(c5occc5)C2(C#N)C#N)[N+](=O)[O-]"}, {"compound_id": 3252627, "pref_name": "ETHYL 4-METHYLOXAZOLE-5-CARBOXYLATE", "inchikey": "XNMORZSEENWFLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3/c1-3-10-7(9)6-5(2)8-4-11-6/h4H,3H2,1-2H3", "smiles": "CCOC(=O)c1ocnc1C"}, {"compound_id": 2320962, "pref_name": "LEVOMETHADYL ACETATE", "inchikey": "XBMIVRRWGCYBTQ-AVRDEDQJSA-N", "inchi": "InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1", "smiles": "CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1"}, {"compound_id": 3434329, "pref_name": "1,1'-(PIPERAZINE-1,4-DIYLBIS(METHYLENE))BIS(4-(BENZYLIDENEAMINO)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE)", "inchikey": "QYHCQJOUSQJSQX-KXJQYHRCSA-N", "inchi": "InChI=1S/C26H24F6N10S2/c27-25(28,29)21-35-39(23(43)41(21)33-15-19-7-3-1-4-8-19)17-37-11-13-38(14-12-37)18-40-24(44)42(22(36-40)26(30,31)32)34-16-20-9-5-2-6-10-20/h1-10,15-16H,11-14,17-18H2/b33-15+,34-16+", "smiles": "FC(F)(F)C1=NN(CN2CCN(CN3N=C(N(\\N=C\\c4ccccc4)C3=S)C(F)(F)F)CC2)C(=S)N1\\N=C\\c5ccccc5"}, {"compound_id": 3234672, "pref_name": "METHYL 2,3-ANHYDRO-4,6-O-(BENZYLIDENE)-A-ALLO-D-PYRANOSIDE", "inchikey": "HCOVTCJYMHQTEG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16O5/c1-16-14-10(15)7-11-12(19-14)8-17-13(18-11)9-5-3-2-4-6-9/h2-7,11-15H,8H2,1H3", "smiles": "OC1=CC2OC(OCC2OC1OC)C=3C=CC=CC3"}, {"compound_id": 3434860, "pref_name": "1-(1H-BENZO[D][1,2,3]TRIAZOL-1-YL)-2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "NLKYFMROHZEWDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18Cl2N6O2/c24-16-5-7-17(8-6-16)33-18-9-10-19(20(25)11-18)23(32,12-30-15-26-14-27-30)13-31-22-4-2-1-3-21(22)28-29-31/h1-11,14-15,32H,12-13H2", "smiles": "OC(Cn1cncn1)(Cn2nnc3ccccc23)c4ccc(Oc5ccc(Cl)cc5)cc4Cl"}, {"compound_id": 3258598, "pref_name": "TRIETHOXY(2,4,4-TRIMETHYLPENTYL)SILANE", "inchikey": "UWZSHGZRSZICIW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H32O3Si/c1-8-15-18(16-9-2,17-10-3)12-13(4)11-14(5,6)7/h13H,8-12H2,1-7H3", "smiles": "O(CC)[Si](OCC)(OCC)CC(C)CC(C)(C)C"}, {"compound_id": 3432331, "pref_name": "5-CHLORO-3-[3-(2,3-DICHLOROPHENYL)-ACRYLOYL]-2-HYDROXYBENZOIC ACID ", "inchikey": "PNQJJGAINRASQB-SNAWJCMRSA-N", "inchi": "InChI=1S/C16H9Cl3O4/c17-9-6-10(15(21)11(7-9)16(22)23)13(20)5-4-8-2-1-3-12(18)14(8)19/h1-7,21H,(H,22,23)/b5-4+", "smiles": "OC(=O)c1cc(Cl)cc(C(=O)\\C=C\\c2cccc(Cl)c2Cl)c1O"}, {"compound_id": 3228819, "pref_name": "N2,N6-DIBENZYLOXYCARBONYL-L-LYSINE", "inchikey": "BLZXFNUZFTZCFD-IBGZPJMESA-N", "inchi": "InChI=1/C22H26N2O6/c25-20(26)19(24-22(28)30-16-18-11-5-2-6-12-18)13-7-8-14-23-21(27)29-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2,(H,23,27)(H,24,28)(H,25,26)", "smiles": "O=C(OCC=1C=CC=CC1)NCCCCC(NC(=O)OCC=2C=CC=CC2)C(=O)O"}, {"compound_id": 3428500, "pref_name": "(7-CHLORO-1H-INDOL-2-YL)(4-METHYLPIPERAZIN-1-YL)METHANONE ", "inchikey": "DJLVUHAOULMUID-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3O/c1-17-5-7-18(8-6-17)14(19)12-9-10-3-2-4-11(15)13(10)16-12/h2-4,9,16H,5-8H2,1H3", "smiles": "CN1CCN(CC1)C(=O)c2cc3cccc(Cl)c3[nH]2"}, {"compound_id": 3199624, "pref_name": "2-CHLORO-5-ISOCYANATO-BENZOIC ACID 1-ALLYLOXYCARBONYL-1-METHYL-ETHYL ESTER", "inchikey": "PKFZJUHXBJIMRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNO5/c1-4-7-21-14(20)15(2,3)22-13(19)11-8-10(17-9-18)5-6-12(11)16/h4-6,8H,1,7H2,2-3H3", "smiles": "CC(C)(OC(=O)c1cc(ccc1Cl)N=C=O)C(=O)OCC=C"}, {"compound_id": 2124221, "pref_name": "HYDROMORPHONE HYDROCHLORIDE", "inchikey": "XHILEZUETWRSHC-NRGUFEMZSA-N", "inchi": "InChI=1S/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2,4,10-11,16,19H,3,5-8H2,1H3;1H/t10-,11+,16-,17-;/m0./s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.Cl"}, {"compound_id": 3247268, "pref_name": "N-ETHYL-2-ISOPROPYL-2-METHYLHEXANAMIDE", "inchikey": "NBESHLYYMHCQHT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25NO/c1-6-8-9-12(5,10(3)4)11(14)13-7-2/h10H,6-9H2,1-5H3,(H,13,14)", "smiles": "O=C(NCC)C(C)(CCCC)C(C)C"}, {"compound_id": 3442195, "pref_name": "8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "ZDKXJFILVZYXOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O4/c1-8-9-5-4-6-10(13(9)14(20)19-18-8)23-15-16-11(21-2)7-12(17-15)22-3/h4-7H,1-3H3,(H,19,20)", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NNC(=O)c23)C)n1"}, {"compound_id": 3223414, "pref_name": "2,2',3,4',5,6-HEXACHLOROBIPHENYL", "inchikey": "AQONCPKMJSBHQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H", "smiles": "ClC1=CC=C(C(Cl)=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl"}, {"compound_id": 3259871, "pref_name": "METHYL 2-[(2-METHYLUNDECYL)AMINO]BENZOATE", "inchikey": "VZKYFDBPSXYVGY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H33NO2/c1-4-5-6-7-8-9-10-13-17(2)16-21-19-15-12-11-14-18(19)20(22)23-3/h11-12,14-15,17,21H,4-10,13,16H2,1-3H3", "smiles": "O=C(OC)C=1C=CC=CC1NCC(C)CCCCCCCCC"}, {"compound_id": 3256696, "pref_name": "1H-1,2,4-TRIAZOLE-1-ETHANOL, BETA-((4-CHLOROPHENYL)METHYL)-ALPHA-(1,1-DIMETHYLETHYL)-, (S-(R*,R*))-", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "inchi": "InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1", "smiles": "CC(C)(C)[C@H](O)[C@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1;CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1"}, {"compound_id": 3438374, "pref_name": "7,4'-DI-O-METHYL-8-PRENYLNARINGENIN", "inchikey": "QTEBTSUWUVNMHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24O5/c1-13(2)5-10-16-20(26-4)12-18(24)21-17(23)11-19(27-22(16)21)14-6-8-15(25-3)9-7-14/h5-9,12,19,24H,10-11H2,1-4H3", "smiles": "COc1ccc(cc1)C2CC(=O)c3c(O)cc(OC)c(CC=C(C)C)c3O2"}, {"compound_id": 3436375, "pref_name": "4-(1H-BENZO[D]IMIDAZOL-2-YL)-7-METHOXYTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "ODGCKUDRYMPCCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N6O/c1-24-11-6-7-15-10(8-11)9-12(17-20-21-22-23(15)17)16-18-13-4-2-3-5-14(13)19-16/h2-9H,1H3,(H,18,19)", "smiles": "COc1ccc2c(c1)cc(c3nc4ccccc4[nH]3)c5nnnn25"}, {"compound_id": 3207441, "pref_name": "CP-611,781", "inchikey": "LTBGJXWZYWSBIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H38N2O2/c1-22(21-34)26-13-14-28(35-2)27(19-26)20-32-30-25-15-17-33(18-16-25)31(30)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,22,25,29-32,34H,15-18,20-21H2,1-2H3", "smiles": "CC(CO)c1ccc(c(c1)CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)OC"}, {"compound_id": 3434947, "pref_name": "N-((4-CHLORO-2-(CYCLOPROPYLCARBAMOYL)PHENYL)CARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "NULSWHSCYKXPQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15Cl2F3N6O3/c22-10-3-6-14(12(8-10)18(33)28-11-4-5-11)29-20(35)30-19(34)15-9-16(21(24,25)26)31-32(15)17-13(23)2-1-7-27-17/h1-3,6-9,11H,4-5H2,(H,28,33)(H2,29,30,34,35)", "smiles": "FC(F)(F)c1cc(C(=O)NC(=O)Nc2ccc(Cl)cc2C(=O)NC3CC3)n(n1)c4ncccc4Cl"}, {"compound_id": 3260836, "pref_name": "ALINIDINE", "inchikey": "OXTYVEUAQHPPMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13Cl2N3/c1-2-8-17(12-15-6-7-16-12)11-9(13)4-3-5-10(11)14/h2-5H,1,6-8H2,(H,15,16)", "smiles": "ClC1=CC=CC(Cl)=C1N(CC=C)C1=NCCN1;Clc1cccc(Cl)c1N(CC=C)C2=NCCN2"}, {"compound_id": 3448637, "pref_name": "N-PHENYL-4-(4-(3-(2-FLUOROPHENYL)-5-METHYLISOXAZOL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-THIOCARBOXAMIDE", "inchikey": "SLRHJPJZWRGGKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23FN4OS2/c1-16-22(23(29-31-16)19-9-5-6-10-20(19)26)21-15-33-24(28-21)17-11-13-30(14-12-17)25(32)27-18-7-3-2-4-8-18/h2-10,15,17H,11-14H2,1H3,(H,27,32)", "smiles": "Cc1onc(c2ccccc2F)c1c3csc(n3)C4CCN(CC4)C(=S)Nc5ccccc5"}, {"compound_id": 3453714, "pref_name": "(S)-6-FLUORO-7-(2,4,6-TRIFLUOROPHENYL)-N-(1,1,1-TRIFLUOROPROPAN-2-YL)PYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "KTVNXKHOPRQAFJ-LURJTMIESA-N", "inchi": "InChI=1S/C16H9F7N4/c1-6(16(21,22)23)26-12-11(10-8(18)4-7(17)5-9(10)19)14(20)27-15-13(12)24-2-3-25-15/h2-6H,1H3,(H,25,26,27)/t6-/m0/s1", "smiles": "C[C@H](Nc1c(c(F)nc2nccnc12)c3c(F)cc(F)cc3F)C(F)(F)F"}, {"compound_id": 3213814, "pref_name": "PROPANOYL CHLORIDE, 3-BROMO-", "inchikey": "IHBVNSPHKMCPST-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4BrClO/c4-2-1-3(5)6/h1-2H2", "smiles": "ClC(=O)CCBr"}, {"compound_id": 3434469, "pref_name": "(S,E)-METHYL 2-(1-(6-METHYL-2,4-DIOXO-2H-PYRAN-3(4H)-YLIDENE)ETHYLAMINO)PROPANOATE", "inchikey": "WSLQQLVVGZSEER-VKHJRQFRSA-N", "inchi": "InChI=1S/C12H15NO5/c1-6-5-9(14)10(12(16)18-6)7(2)13-8(3)11(15)17-4/h5,8,13H,1-4H3/b10-7+/t8-/m0/s1", "smiles": "COC(=O)[C@H](C)N\\C(=C/1\\C(=O)OC(=CC1=O)C)\\C"}, {"compound_id": 3249971, "pref_name": "BENZOIC ACID, 2-IODO-, METHYL ESTER", "inchikey": "BXXLTVBTDZXPTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3", "smiles": "COC(=O)c1c(I)cccc1"}, {"compound_id": 3436948, "pref_name": "4-[3-(ETHOXYCARBONYL)-5-PHENYL-1H-PYRAZOL-1-YL]BENZOICACID", "inchikey": "KJGCEALLCMIHCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O4/c1-2-25-19(24)16-12-17(13-6-4-3-5-7-13)21(20-16)15-10-8-14(9-11-15)18(22)23/h3-12H,2H2,1H3,(H,22,23)", "smiles": "CCOC(=O)c1cc(c2ccccc2)n(n1)c3ccc(cc3)C(=O)O"}, {"compound_id": 3459925, "pref_name": "1-[2-(10ALPHA-DIHYDROARTEMISININOXY)ETHYL]-3-(4-CHLOROPHENYL)UREA", "inchikey": "GPLFOAZBBPNDEK-IEVQEGADSA-N", "inchi": "InChI=1S/C24H33ClN2O6/c1-14-4-9-19-15(2)20(29-13-12-26-22(28)27-17-7-5-16(25)6-8-17)30-21-24(19)18(14)10-11-23(3,31-21)32-33-24/h5-8,14-15,18-21H,4,9-13H2,1-3H3,(H2,26,27,28)/t14-,15-,18+,19+,20-,21-,23-,24-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OCCNC(=O)Nc3ccc(Cl)cc3)O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5"}, {"compound_id": 3450149, "pref_name": "1-(4-ETHOXYBUTOXY)-4-(2-ETHYLBUTYL)BENZENE", "inchikey": "FHPNGXOWKXOYEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O2/c1-4-16(5-2)15-17-9-11-18(12-10-17)20-14-8-7-13-19-6-3/h9-12,16H,4-8,13-15H2,1-3H3", "smiles": "CCOCCCCOc1ccc(CC(CC)CC)cc1"}, {"compound_id": 3258572, "pref_name": "N-(AMINOCARBONYL)-7-(DIETHYLAMINO)-2-OXO-2H-1-BENZOPYRAN-3-CARBOXAMIDE", "inchikey": "RGVDWMORKKYCMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O4/c1-3-18(4-2)10-6-5-9-7-11(13(19)17-15(16)21)14(20)22-12(9)8-10/h5-8H,3-4H2,1-2H3,(H3,16,17,19,21)", "smiles": "CCN(CC)c1ccc2cc(C(=O)NC(=O)N)c(=O)oc2c1"}, {"compound_id": 3458310, "pref_name": "4-(4-(1H-IMIDAZOL-1-YL)PHENYL)-6-(2,4-DICHLOROPHENYL)-PYRIMIDIN-2-AMINE", "inchikey": "CODAQZKCYATQDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl2N5/c20-13-3-6-15(16(21)9-13)18-10-17(24-19(22)25-18)12-1-4-14(5-2-12)26-8-7-23-11-26/h1-11H,(H2,22,24,25)", "smiles": "Nc1nc(cc(n1)c2ccc(Cl)cc2Cl)c3ccc(cc3)n4ccnc4"}, {"compound_id": 3251832, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-7-METHOXY-N-(2-METHYLPHENYL)-", "inchikey": "ISYIACJPZHHKAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO3/c1-12-5-3-4-6-17(12)20-19(22)16-10-14-9-15(23-2)8-7-13(14)11-18(16)21/h3-11,21H,1-2H3,(H,20,22)", "smiles": "COc1ccc2cc(O)c(cc2c1)C(=O)Nc1c(C)cccc1"}, {"compound_id": 3248046, "pref_name": "FLUDIAZEPAM", "inchikey": "ROYOYTLGDLIGBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3", "smiles": "CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F"}, {"compound_id": 3207834, "pref_name": "(2-HYDROXYETHYL) HYDROGEN MALEATE", "inchikey": "MAIIXYUYRNFKPL-UPHRSURJSA-N", "inchi": "InChI=1/C6H8O5/c7-3-4-11-6(10)2-1-5(8)9/h1-2,7H,3-4H2,(H,8,9)", "smiles": "OCCOC(=O)C=C/C(=O)O"}, {"compound_id": 3240676, "pref_name": "ETHYL 4-METHYL-2-OXOCYCLOHEXANECARBOXYLATE", "inchikey": "FFVHHWOJYFCNJP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O3/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h7-8H,3-6H2,1-2H3", "smiles": "O=C(OCC)C1C(=O)CC(C)CC1"}, {"compound_id": 3262222, "pref_name": "TRI XLYLENYL PHOSPHATE", "inchikey": "KOWVWXQNQNCRRS-UHFFFAOYSA-N", "smiles": "CC1=CC(=C(C=C1)OP(=O)(OC2=C(C=C(C=C2)C)C)OC3=C(C=C(C=C3)C)C)C"}, {"compound_id": 3242077, "pref_name": "FERULIC ACID (FA)", "inchikey": "KSEBMYQBYZTDHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)", "smiles": "COc1cc(C=CC(O)=O)ccc1O"}, {"compound_id": 3242910, "pref_name": "TETRASODIUM 5-AMINO-3-[[4-[[4-[(8-AMINO-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL)AZO]-5-METHOXY-O-TOLYL]AZO]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "KEPYBJDLQYBBRK-UHFFFAOYSA-J", "inchi": "InChI=1/C34H28N8O15S4.4Na/c1-15-7-25(40-42-32-28(61(54,55)56)11-17-9-21(59(48,49)50)13-23(36)30(17)34(32)44)26(57-2)14-24(15)39-37-18-3-5-19(6-4-18)38-41-31-27(60(51,52)53)10-16-8-20(58(45,46)47)12-22(35)29(16)33(31)43;;;;/h3-14,43-44H,35-36H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(N)=C2C(O)=C(N=NC3=CC=C(N=NC=4C=C(OC)C(N=NC5=C(O)C6=C(N)C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])=CC4C)C=C3)C(=CC2=C1)S(=O)(=O)[O-]"}, {"compound_id": 3198508, "pref_name": "2,3-DICHLOROPROPIONALDEHYDE", "inchikey": "IZRKUJREXIKAQM-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4Cl2O/c4-1-3(5)2-6/h2-3H,1H2", "smiles": "O=CC(Cl)CCl"}, {"compound_id": 3245375, "pref_name": "TRIS(2-HYDROXYETHYL)SULPHONIUM STEARATE", "inchikey": "RLAAQIIKPXWKPU-UHFFFAOYSA-M", "inchi": "InChI=1/C18H36O2.C6H15O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-4-10(5-2-8)6-3-9/h2-17H2,1H3,(H,19,20);7-9H,1-6H2/q;+1/p-1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].OCC[S+](CCO)CCO"}, {"compound_id": 3122877, "pref_name": "BUTAMIRATE", "inchikey": "DDVUMDPCZWBYRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3", "smiles": "CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1"}, {"compound_id": 3241650, "pref_name": "2,4,5-TRIFLUOROANILINE", "inchikey": "QMYVWJVVVMIBMM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4F3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2", "smiles": "FC=1C=C(F)C(N)=CC1F"}, {"compound_id": 3122835, "pref_name": "DIMEBUTIC ACID", "inchikey": "VUAXHMVRKOTJKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)", "smiles": "CCC(C)(C)C(=O)O"}, {"compound_id": 3249496, "pref_name": "METHOXATIN", "inchikey": "MMXZSJMASHPLLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)", "smiles": "O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2"}, {"compound_id": 3445986, "pref_name": "N'-(4-ETHOXY-3-HYDROXYBENZYLIDENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "NVJPRRMJFUZOKV-LPYMAVHISA-N", "inchi": "InChI=1S/C21H20N2O4/c1-2-26-20-11-10-15(12-18(20)24)13-22-23-21(25)14-27-19-9-5-7-16-6-3-4-8-17(16)19/h3-13,24H,2,14H2,1H3,(H,23,25)/b22-13+", "smiles": "CCOc1ccc(\\C=N\\NC(=O)COc2cccc3ccccc23)cc1O"}, {"compound_id": 3257342, "pref_name": "BENZYL (20\u00df)-3\u00df-HYDROXY-12-OXOOLEAN-12-EN-29-OATE", "inchikey": "UNRVOFRDIGTQBY-UHFFFAOYSA-N", "inchi": "InChI=1/C37H52O4/c1-32(2)28-13-16-37(7)30(35(28,5)15-14-29(32)39)27(38)21-25-26-22-34(4,18-17-33(26,3)19-20-36(25,37)6)31(40)41-23-24-11-9-8-10-12-24/h8-12,21,26,28-30,39H,13-20,22-23H2,1-7H3", "smiles": "O=C(OCC=1C=CC=CC1)C2(C)CCC3(C)CCC4(C(=CC(=O)C5C6(C)CCC(O)C(C)(C)C6CCC54C)C3C2)C"}, {"compound_id": 2124963, "pref_name": "PHENMETRAZINE HYDROCHLORIDE", "inchikey": "VJNXVAVKCZJOFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO.ClH/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;/h2-6,9,11-12H,7-8H2,1H3;1H", "smiles": "CC1NCCOC1c1ccccc1.Cl"}, {"compound_id": 3431798, "pref_name": "4-(((2R,5S)-5-((S)-2-(AMINOMETHYL)PYRROLIDINE-1-CARBONYL)PYRROLIDIN-2-YL)METHOXY)-3-TERT-BUTYLBENZOIC ACID", "inchikey": "HSZIDSCIKNQFGX-RYRKJORJSA-N", "inchi": "InChI=1S/C22H33N3O4/c1-22(2,3)17-11-14(21(27)28)6-9-19(17)29-13-15-7-8-18(24-15)20(26)25-10-4-5-16(25)12-23/h6,9,11,15-16,18,24H,4-5,7-8,10,12-13,23H2,1-3H3,(H,27,28)/t15-,16+,18+/m1/s1", "smiles": "CC(C)(C)c1cc(ccc1OC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)C(=O)O"}, {"compound_id": 3439806, "pref_name": "5-[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPOXY]-3-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER", "inchikey": "QKIPQSGGFOGUEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O5/c1-3-31-24(30)20-16(2)25-27(17-10-5-4-6-11-17)23(20)32-15-9-14-26-21(28)18-12-7-8-13-19(18)22(26)29/h4-8,10-13H,3,9,14-15H2,1-2H3", "smiles": "CCOC(=O)c1c(C)nn(c1OCCCN2C(=O)c3ccccc3C2=O)c4ccccc4"}, {"compound_id": 3254812, "pref_name": "2-FURYLMETHANETHIOL", "inchikey": "ZFFTZDQKIXPDAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2", "smiles": "SCc1occc1"}, {"compound_id": 3443739, "pref_name": "2,3,4-TRIPHENYL-2H-PYRAZOLO[3,4-D]PYRIDAZIN-7-YL-AMINE", "inchikey": "YSJQKLQYGKDSLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N5/c24-23-21-19(20(25-26-23)16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)28(27-21)18-14-8-3-9-15-18/h1-15H,(H2,24,26)", "smiles": "Nc1nnc(c2ccccc2)c3c(c4ccccc4)n(nc13)c5ccccc5"}, {"compound_id": 3218531, "pref_name": "DIBUPYRONE", "inchikey": "PGKKQZJGHZAMDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3O4S/c1-12(2)10-18(11-24(21,22)23)15-13(3)17(4)19(16(15)20)14-8-6-5-7-9-14/h5-9,12H,10-11H2,1-4H3,(H,21,22,23)", "smiles": "[Na+].CC(C)CN(C[S]([O-])(=O)=O)C1=C(C)N(C)N(C1=O)c2ccccc2"}, {"compound_id": 3223617, "pref_name": "BUTYL 2-(2,4,5-TRICHLOROPHENOXY)PROPIONATE", "inchikey": "VPXVRVAKKVBOLA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15Cl3O3/c1-3-4-5-18-13(17)8(2)19-12-7-10(15)9(14)6-11(12)16/h6-8H,3-5H2,1-2H3", "smiles": "O=C(OCCCC)C(OC1=CC(Cl)=C(Cl)C=C1Cl)C"}, {"compound_id": 3228515, "pref_name": "SPIROGERMANIUM HYDROCHLORIDE", "inchikey": "GRLUHXSUZYFZCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36GeN2.2ClH/c1-5-18(6-2)11-8-17(9-12-18)10-15-20(16-17)14-7-13-19(3)4;;/h5-16H2,1-4H3;2*1H", "smiles": "Cl.Cl.CC[Ge]1(CC)CCC2(CCN(CCCN(C)C)C2)CC1"}, {"compound_id": 3221296, "pref_name": "METHYLCYCLOHEXYLACETATE", "inchikey": "IMXBRVLCKXGWSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-11-9(10)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3", "smiles": "COC(=O)CC1CCCCC1"}, {"compound_id": 3233446, "pref_name": "RHODOMOLIN B", "inchikey": "ZVWWJWGGVAZKLX-ZDFGDWHJSA-N", "inchi": "InChI=1S/C22H34O7/c1-10-12-6-7-13-18(29-11(2)23)21(12,9-20(13,5)27)8-14(24)22(28)15(10)16(25)17(26)19(22,3)4/h12-18,24-28H,1,6-9H2,2-5H3/t12-,13+,14+,15+,16-,17-,18+,20+,21-,22+/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)[C@@H]([C@@H](C4(C)C)O)O)O)O)C[C@@]2(C)O"}, {"compound_id": 3215051, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36-DODECAOXAPENTACONTAN-1-OL", "inchikey": "CAYQUDJGOSZBKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H78O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-40-17-19-42-21-23-44-25-27-46-29-31-48-33-35-50-37-38-51-36-34-49-32-30-47-28-26-45-24-22-43-20-18-41-16-14-39/h39H,2-38H2,1H3", "smiles": "CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2319280, "pref_name": "AZATADINE", "inchikey": "SEBMTIQKRHYNIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3", "smiles": "CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1"}, {"compound_id": 3220396, "pref_name": "ALLYL PROPYL DISULFIDE", "inchikey": "FCSSPCOFDUKHPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3", "smiles": "CCCSSCC=C"}, {"compound_id": 3221942, "pref_name": "PENTANAL, 4-(4-METHYL-3-CYCLOHEXEN-1-YLIDENE)-, (4Z)-", "inchikey": "DIXPNXMCGXWBQL-VAWYXSNFSA-N", "inchi": "InChI=1S/C12H18O/c1-10-5-7-12(8-6-10)11(2)4-3-9-13/h5,9H,3-4,6-8H2,1-2H3/b12-11+", "smiles": "CC1=CCC(CC1)=C(C)/CCC=O"}, {"compound_id": 3253820, "pref_name": "2-(4-IODOPHENYL)-3-(4-NITROPHENYL)-5-PHENYLTETRAZOLIUM CHLORIDE", "inchikey": "JJMQRJKPLUACSO-UHFFFAOYSA-N", "inchi": "InChI=1/C19H14IN5O2.ClH/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27;/h1-13H,(H,21,22);1H", "smiles": "[Cl-].O=[N+]([O-])C1=CC=C(C=C1)N2N=C(C=3C=CC=CC3)[NH2+]N2C4=CC=C(I)C=C4"}, {"compound_id": 3444954, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[2-[(4-AMINO)SULFONYL]PHENYLAMINO]ETHYL PIPERAZINE", "inchikey": "DAIBFUYMKWJRPE-RUZDIDTESA-N", "inchi": "InChI=1S/C25H29ClN4O2S/c26-22-8-6-21(7-9-22)25(20-4-2-1-3-5-20)30-18-16-29(17-19-30)15-14-28-33(31,32)24-12-10-23(27)11-13-24/h1-13,25,28H,14-19,27H2/t25-/m1/s1", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCCN2CCN(CC2)[C@H](c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3237635, "pref_name": "3,7-DI-TERT-BUTYLNAPHTHALENE-1,5-DISULPHONIC ACID", "inchikey": "UAVWWXVXXQGHGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O6S2/c1-17(2,3)11-7-13-14(15(9-11)25(19,20)21)8-12(18(4,5)6)10-16(13)26(22,23)24/h7-10H,1-6H3,(H,19,20,21)(H,22,23,24)", "smiles": "CC(C)(C)c1cc2c(cc(cc2S(=O)(=O)O)C(C)(C)C)c(c1)S(=O)(=O)O"}, {"compound_id": 3438240, "pref_name": "(E)-3-(3,4,5-TRIMETHOXYPHENYL)-1-(FURAN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "RJHRFPAQAZJXDX-VOTSOKGWSA-N", "inchi": "InChI=1S/C16H16O5/c1-18-14-9-11(10-15(19-2)16(14)20-3)6-7-12(17)13-5-4-8-21-13/h4-10H,1-3H3/b7-6+", "smiles": "COc1cc(\\C=C\\C(=O)c2occc2)cc(OC)c1OC"}, {"compound_id": 3239755, "pref_name": "4-[(1-OXOALLYL)OXY]BUTYL ACETOACETATE", "inchikey": "PICTWXAWDCLLKO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O5/c1-3-10(13)15-6-4-5-7-16-11(14)8-9(2)12/h3H,1,4-8H2,2H3", "smiles": "O=C(OCCCCOC(=O)CC(=O)C)C=C"}, {"compound_id": 3241718, "pref_name": "TIFLOREX", "inchikey": "HNONSDNCRNUTCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16F3NS/c1-3-16-9(2)7-10-5-4-6-11(8-10)17-12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3", "smiles": "CCNC(C)Cc1cccc(SC(F)(F)F)c1"}, {"compound_id": 3430342, "pref_name": "[6-ETHOXY-2-(4-METHANESULFONYLPHENYL)PYRIMIDIN-4-YL]THIOPHEN-2-YLMETHYLAMINE ", "inchikey": "HEVAVDXWJNLGMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3S2/c1-3-24-17-11-16(19-12-14-5-4-10-25-14)20-18(21-17)13-6-8-15(9-7-13)26(2,22)23/h4-11H,3,12H2,1-2H3,(H,19,20,21)", "smiles": "CCOc1cc(NCc2cccs2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3246225, "pref_name": "2-OCTYL-1-DODECANOL", "inchikey": "LEACJMVNYZDSKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3", "smiles": "CCCCCCCCCCC(CO)CCCCCCCC"}, {"compound_id": 3449694, "pref_name": "3-O-ACETOXYACETYLSWIETENOLIDE", "inchikey": "VOBOCFHHUZDQJC-KGMWFFOSSA-N", "inchi": "InChI=1S/C31H38O11/c1-29(2)22(27(36)41-14-21(33)38-5)17-11-16-18(31(4,25(17)35)24(29)23(34)28(37)39-6)7-9-30(3)19(16)12-20(32)42-26(30)15-8-10-40-13-15/h8,10,13,17-18,22-24,26,34H,7,9,11-12,14H2,1-6H3/t17-,18-,22-,23+,24-,26-,30+,31+/m0/s1", "smiles": "COC(=O)COC(=O)[C@@H]1[C@@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@](C)([C@@H]([C@@H](O)C(=O)OC)C1(C)C)C2=O"}, {"compound_id": 3242219, "pref_name": "1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-7H-PURINE-7-ACETYL CHLORIDE", "inchikey": "HBTFYZONVQJJNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN4O3/c1-12-7-6(8(16)13(2)9(12)17)14(4-11-7)3-5(10)15/h4H,3H2,1-2H3", "smiles": "Cn1c2c(n(CC(=O)Cl)cn2)c(=O)n(C)c1=O"}, {"compound_id": 3198743, "pref_name": "2-AMINO-5-((3-AMINO-4-HYDROXYBENZOYL)AMINO)BENZOIC ACID", "inchikey": "RGWHLIHIFDDLTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O4/c15-10-3-2-8(6-9(10)14(20)21)17-13(19)7-1-4-12(18)11(16)5-7/h1-6,18H,15-16H2,(H,17,19)(H,20,21)", "smiles": "Nc1c(cc(NC(=O)c2cc(N)c(O)cc2)cc1)C(=O)O"}, {"compound_id": 3251876, "pref_name": "3-PHENYLPROPYL-GLUTATHIONE", "inchikey": "XXFHHLLTANPROX-GJZGRUSLSA-N", "inchi": "InChI=1S/C19H27N3O6S/c20-14(19(27)28)8-9-16(23)22-15(18(26)21-11-17(24)25)12-29-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t14-,15-/m0/s1", "smiles": "c1ccc(cc1)CCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O"}, {"compound_id": 3221289, "pref_name": "1-[2,2,6,6-TETRAMETHYL-4-(3-METHYLBUTOXY)-3-CYCLOHEXEN-1-YL]ETHAN-1-ONE", "inchikey": "UCXHCWOVLRUIMX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H30O2/c1-12(2)8-9-19-14-10-16(4,5)15(13(3)18)17(6,7)11-14/h10,12,15H,8-9,11H2,1-7H3", "smiles": "O=C(C)C1C(C=C(OCCC(C)C)CC1(C)C)(C)C"}, {"compound_id": 3452892, "pref_name": "N-TERT-BUTYLCINNAMAMIDE", "inchikey": "DQEWVEDDMGKPDM-MDZDMXLPSA-N", "inchi": "InChI=1S/C13H17NO/c1-13(2,3)14-12(15)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,14,15)/b10-9+", "smiles": "CC(C)(C)NC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3225193, "pref_name": "O-P-CHLOROPHENYL CHLOROTHIOFORMATE", "inchikey": "BQIABQCJXBELMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2OS/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H", "smiles": "ClC(=S)Oc1ccc(Cl)cc1"}, {"compound_id": 2321626, "pref_name": "ABTL-0812", "inchikey": "AFDSETGKYZMEEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21)", "smiles": "CCCCCC=CCC=CCCCCCCC(O)C(=O)O"}, {"compound_id": 3239743, "pref_name": "3-METHYLINDAN-5-OL", "inchikey": "DGABSSAOKQLLFS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O/c1-7-2-3-8-4-5-9(11)6-10(7)8/h4-7,11H,2-3H2,1H3", "smiles": "OC1=CC=C2C(=C1)C(C)CC2"}, {"compound_id": 3226831, "pref_name": "2,4-DIFLUORO-1,1'-BIPHENYL", "inchikey": "JVHAJKHGPDDEEU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8F2/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H", "smiles": "FC=1C=CC(=C(F)C1)C=2C=CC=CC2"}, {"compound_id": 3204967, "pref_name": "RETINOL, PROPANOATE", "inchikey": "SFRPDSKECHTFQA-ONOWFSFQSA-N", "inchi": "InChI=1S/C23H34O2/c1-7-22(24)25-17-15-19(3)11-8-10-18(2)13-14-21-20(4)12-9-16-23(21,5)6/h8,10-11,13-15H,7,9,12,16-17H2,1-6H3/b11-8+,14-13+,18-10+,19-15+", "smiles": "CCC(=O)OCC=C(/C)C=CC=C(/C)C=CC1=C(C)CCCC1(C)C"}, {"compound_id": 3457289, "pref_name": "2,6-DICHLORO-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENE SULFONAMIDE", "inchikey": "DDVCWCDIZDYDEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2N5O4S/c1-23-9-6-16-13(24-2)20-11(9)17-12(18-20)19-25(21,22)10-7(14)4-3-5-8(10)15/h3-6H,1-2H3,(H,18,19)", "smiles": "COc1cnc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc12"}, {"compound_id": 3204136, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 8 EO", "inchikey": "NPANMKJWCAZUIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-35-20-22-37-24-26-39-28-30-41-32-33-42-31-29-40-27-25-38-23-21-36-19-17-34/h34H,2-33H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3251998, "pref_name": "OXAZICLOMEFONE", "inchikey": "FCOHEOSCARXMMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19Cl2NO2/c1-13-18(14-7-5-4-6-8-14)19(24)23(12-25-13)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(CO1)C(C)(C)C2=CC(=CC(=C2)Cl)Cl)C3=CC=CC=C3"}, {"compound_id": 3206212, "pref_name": "1-CYANO-3-(METHYLMERCURIO)GUANIDINE", "inchikey": "JVJUWCMBRUMDDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C2H3N4.CH3.Hg/c3-1-6-2(4)5;;/h(H3-,4,5,6);1H3;/q-1;;+1/rC3H6HgN4/c1-4-8-3(6)7-2-5/h1H3,(H3,6,7,8)", "smiles": "C[Hg]NC(=N)NC#N"}, {"compound_id": 3250724, "pref_name": "DIPOTASSIUM TETRACYANONICCOLATE", "inchikey": "UCKSEVFIXAUJNR-UHFFFAOYSA-N", "inchi": "InChI=1/8CN.2K.2Ni/c8*1-2;;;;/q;;;;;;;;2*+1;2*-1/r2C4N4Ni.2K/c2*5-1-9(2-6,3-7)4-8;;/q2*-1;2*+1", "smiles": "[K+].[K+].N#C[Ni-](C#N)(C#N)C#N.N#C[Ni-](C#N)(C#N)C#N"}, {"compound_id": 3204455, "pref_name": "1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)BUTANE-1,3-DIONE", "inchikey": "HZBFGGQVOGNFKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h5-8H2,1-4H3", "smiles": "CC(=O)CC(=O)C1=C(C)CCCC1(C)C"}, {"compound_id": 3225927, "pref_name": "TETRASODIUM 2-[4-[[4-[2-(4-NITRO-2-SULPHONATOPHENYL)VINYL]-3-SULPHONATOPHENYL]AZO]PHENYL]NAPHTHO[1,2-D]TRIAZOLE-6,8-DISULPHONATE", "inchikey": "YVKXGXGUQRONRN-BIOIADLQSA-J", "inchi": "InChI=1/C30H20N6O14S4.4Na/c37-36(38)22-8-4-18(28(14-22)53(45,46)47)2-1-17-3-5-20(13-27(17)52(42,43)44)32-31-19-6-9-21(10-7-19)35-33-26-12-11-24-25(30(26)34-35)15-23(51(39,40)41)16-29(24)54(48,49)50;;;;/h1-16H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(C=CC2=CC=C(N=NC3=CC=C(C=C3)N4N=C5C=CC=6C(=CC(=CC6S(=O)(=O)[O-])S(=O)(=O)[O-])C5=N4)C=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3219248, "pref_name": "4-CHLORO-&LT", "inchikey": "YBAIQXPHJJTGMX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16ClNO/c1-10(2)16-13(4-3-9-15)11-5-7-12(14)8-6-11/h5-8,10,13H,3-4H2,1-2H3", "smiles": "N#CCCC(OC(C)C)C1=CC=C(Cl)C=C1"}, {"compound_id": 3230487, "pref_name": "1,3,5-TRIAZINE-2(1H)-THIONE, 5-BUTYLTETRAHYDRO-", "inchikey": "WSCQSKLSWOQFNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N3S/c1-2-3-4-10-5-8-7(11)9-6-10/h2-6H2,1H3,(H2,8,9,11)", "smiles": "CCCCN1CNC(=S)NC1"}, {"compound_id": 3221097, "pref_name": "PERFLUOROHEPTANE", "inchikey": "LGUZHRODIJCVOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3210569, "pref_name": "HEXYL (1)-2-(4-CHLORO-2-METHYLPHENOXY)PROPIONATE", "inchikey": "CTEMTHHVDQHQJA-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H23ClO3/c1-4-5-6-7-10-19-16(18)13(3)20-15-9-8-14(17)11-12(15)2/h8-9,11,13H,4-7,10H2,1-3H3/t13-/m0/s1", "smiles": "CCCCCCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C"}, {"compound_id": 3251254, "pref_name": "1-[(2-HYDROXYNAPHTHYL)METHYL]-2-NAPHTHYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "JSLRLHQGFHBXED-UHFFFAOYSA-N", "inchi": "InChI=1/C31H20N2O5S/c32-33-27-15-14-23-24(31(27)35)10-5-11-30(23)39(36,37)38-29-17-13-20-7-2-4-9-22(20)26(29)18-25-21-8-3-1-6-19(21)12-16-28(25)34/h1-17,34H,18H2", "smiles": "[N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OC=3C=CC=4C=CC=CC4C3CC5=C(O)C=CC=6C=CC=CC65)C1=O"}, {"compound_id": 3458988, "pref_name": "2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)-3-(4-(THIOPHEN-3-YL)PHENYL)PROPANOIC ACID", "inchikey": "HXSGBZBEJQOGEJ-ANYOKISRSA-N", "inchi": "InChI=1S/C24H30N2O4S2/c1-15(2)20(31)21(27)26-24(10-3-4-11-24)23(30)25-19(22(28)29)13-16-5-7-17(8-6-16)18-9-12-32-14-18/h5-9,12,14-15,19-20,31H,3-4,10-11,13H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t19?,20-/m0/s1", "smiles": "CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccsc3)C(=O)O"}, {"compound_id": 3451292, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-PHENYLACETAMIDE", "inchikey": "TWFPQKPBRNDEGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H41N7O/c1-21-14-22(2)18-37(17-21)30-34-29(35-31(36-30)38-19-23(3)15-24(4)20-38)25-10-12-26(13-11-25)32-16-28(39)33-27-8-6-5-7-9-27/h5-13,21-24,32H,14-20H2,1-4H3,(H,33,39)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4ccccc4)cc3)N5CC(C)CC(C)C5"}, {"compound_id": 3202975, "pref_name": "BENZALDEHYDE, 2-HYDROXY-4-METHYL-", "inchikey": "JODRRPJMQDFCBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3", "smiles": "Cc1cc(O)c(C=O)cc1"}, {"compound_id": 3199034, "pref_name": "CHOLEST-5-EN-3\u00df-YL MYRISTATE", "inchikey": "SJDMTGSQPOFVLR-ZPQCIJQQSA-N", "inchi": "InChI=1/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCCCCCC"}, {"compound_id": 3251078, "pref_name": "4-AMINOBENZYLSUCCINIC ACID", "inchikey": "HWEYHPQQWPDLAY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO4/c12-9-3-1-7(2-4-9)5-8(11(15)16)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)(H,15,16)", "smiles": "O=C(O)CC(C(=O)O)CC1=CC=C(N)C=C1"}, {"compound_id": 3210018, "pref_name": "PROPANENITRILE, 3-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]-", "inchikey": "ORTUYCUWCKNIND-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N4/c8-2-1-4-10-6-7-11-5-3-9/h10-11H,1,3-7,9H2", "smiles": "NCCNCCNCCC#N"}, {"compound_id": 3442738, "pref_name": "1,3-DIBENZYL-6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "HTMFHQBHGWWOAH-ZVGZIQSMSA-N", "inchi": "InChI=1S/C32H34N2O6/c1-32(2)39-29-28(37-21-24-16-10-5-11-17-24)27(38-30(29)40-32)25-18-26(35)34(20-23-14-8-4-9-15-23)31(36)33(25)19-22-12-6-3-7-13-22/h3-17,25,27-30H,18-21H2,1-2H3/t25?,27-,28+,29-,30-/m1/s1", "smiles": "CC1(C)O[C@H]2O[C@@H]([C@H](OCc3ccccc3)[C@H]2O1)C4CC(=O)N(Cc5ccccc5)C(=O)N4Cc6ccccc6"}, {"compound_id": 3241399, "pref_name": "3-PYRIDYLACETONITRILE", "inchikey": "OIPHWUPMXHQWLR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2", "smiles": "N#CCC=1C=NC=CC1"}, {"compound_id": 3210293, "pref_name": "3-PHENYL-N-(3-PHENYL-L-ALANYL)-L-ALANINE", "inchikey": "GKZIWHRNKRBEOH-HOTGVXAUSA-N", "inchi": "InChI=1/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)", "smiles": 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"InChI=1/C16H14/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-3,5,7-9,15H,4,6,10H2", "smiles": "C=1C=CC2=C(C1)C3=CC=CC4=C3C2CCC4"}, {"compound_id": 3433730, "pref_name": "UNDECYLACETATE", "inchikey": "CKQGCFFDQIFZFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3", "smiles": "CCCCCCCCCCCOC(=O)C"}, {"compound_id": 3211329, "pref_name": "2,8-BIS(TRIFLUOROMETHYL)QUINOLIN-4-OL", "inchikey": "JIWHKBAFGFPZKM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H5F6NO/c12-10(13,14)6-3-1-2-5-7(19)4-8(11(15,16)17)18-9(5)6/h1-4H,(H,18,19)", "smiles": "FC(F)(F)C1=NC2=C(C=CC=C2C(F)(F)F)C(O)=C1"}, {"compound_id": 3453032, "pref_name": "3-CARBOXAMIDO-2-MORPHOLINO-4-OXO-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE", "inchikey": "KWKNSFLBVFCLFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O3S/c16-12(20)11-13(18-5-7-22-8-6-18)17-15-19(14(11)21)9-3-1-2-4-10(9)23-15/h1-4H,5-8H2,(H2,16,20)", "smiles": "NC(=O)C1=C(N=C2Sc3ccccc3N2C1=O)N4CCOCC4"}, {"compound_id": 3248221, "pref_name": "2,3-DIMETHYL-1-(4-NITROPHENYL)-3-PYRAZOLIN-5-ONE", "inchikey": "AENIZEZXKCBOIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O3/c1-8-7-11(15)13(12(8)2)9-3-5-10(6-4-9)14(16)17/h3-7H,1-2H3", "smiles": "Cn1n(c(=O)cc1C)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3433164, "pref_name": "5-AMINO-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(4-METHOXYPHENYL)-8-NITRO-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "ZBWGARSUSKOGFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN6O3/c1-31-15-5-3-14(4-6-15)18-16(10-23)20(24)27-9-8-26(21(27)19(18)28(29)30)12-13-2-7-17(22)25-11-13/h2-7,11,18H,8-9,12,24H2,1H3", "smiles": "COc1ccc(cc1)C2C(=C(N)N3CCN(Cc4ccc(Cl)nc4)C3=C2[N+](=O)[O-])C#N"}, {"compound_id": 3197574, "pref_name": "3,4-DIHYDROXY-5-[(3,4,5-TRIHYDROXYBENZOYL)OXY]BENZOIC ACID", "inchikey": "COVFEVWNJUOYRL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)", "smiles": "O=C(O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1"}, {"compound_id": 2123539, "pref_name": "CRISABOROLE", "inchikey": "USZAGAREISWJDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2", "smiles": "N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1"}, {"compound_id": 3429495, "pref_name": "{(1S)-5-[3-(2-ETHOXY-4-METHYLPHENOXY)PROPOXY]-2,3-DIHYDRO-1H-INDEN-1-YL}ACETIC ACID ", "inchikey": "OKYICBFIEIXCLZ-SFHVURJKSA-N", "inchi": "InChI=1S/C23H28O5/c1-3-26-22-13-16(2)5-10-21(22)28-12-4-11-27-19-8-9-20-17(14-19)6-7-18(20)15-23(24)25/h5,8-10,13-14,18H,3-4,6-7,11-12,15H2,1-2H3,(H,24,25)/t18-/m0/s1", "smiles": "CCOc1cc(C)ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2"}, {"compound_id": 3427157, "pref_name": "2-BUTYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "ZZAUQTZQTOCGDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N6O2/c1-3-4-12-24-28-23-11-7-10-22(27(34)35-2)25(23)33(24)17-18-13-15-19(16-14-18)20-8-5-6-9-21(20)26-29-31-32-30-26/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,29,30,31,32)", "smiles": "CCCCc1nc2cccc(C(=O)OC)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3206333, "pref_name": "2-(TERT-BUTYL)-3-METHYLNAPHTHALENE", "inchikey": "KOEPXIJKHPCNGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-11-9-12-7-5-6-8-13(12)10-14(11)15(2,3)4/h5-10H,1-4H3", "smiles": "Cc1cc2c(cccc2)cc1C(C)(C)C"}, {"compound_id": 3452972, "pref_name": "2-((6,7-DIMETHOXY-2-(4-NITROPHENYLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-1-YL)(PHENYL)METHYLENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "WDJKUNMTGCBEIY-SLEBQGDGSA-N", "inchi": "InChI=1S/C25H25N5O6S2/c1-35-21-14-17-12-13-29(38(33,34)19-10-8-18(9-11-19)30(31)32)24(20(17)15-22(21)36-2)23(27-28-25(26)37)16-6-4-3-5-7-16/h3-11,14-15,24H,12-13H2,1-2H3,(H3,26,28,37)/b27-23+", "smiles": "COc1cc2CCN(C(\\C(=N\\NC(=S)N)\\c3ccccc3)c2cc1OC)S(=O)(=O)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3450438, "pref_name": "7-CHLORO-2-((2,4-DICHLOROPHENOXY)METHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "SXSRWSGICKZYNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl3NO3/c16-8-2-4-13(11(18)5-8)21-7-14-19-12-6-9(17)1-3-10(12)15(20)22-14/h1-6H,7H2", "smiles": "Clc1ccc(OCC2=Nc3cc(Cl)ccc3C(=O)O2)c(Cl)c1"}, {"compound_id": 3249841, "pref_name": "MC\u2010LHPH", "inchikey": "LVCIVARPKLCTRB-OVBXAQJQSA-N", "inchi": "InChI=1S/C53H73N7O12/c1-30(2)27-42-51(67)59-45(53(70)71)34(6)47(63)56-40(24-22-37-17-13-11-14-18-37)50(66)55-39(23-21-31(3)28-32(4)43(72-10)29-38-19-15-12-16-20-38)33(5)46(62)57-41(52(68)69)25-26-44(61)60(9)36(8)49(65)54-35(7)48(64)58-42/h11-21,23,28,30,32-35,39-43,45H,8,22,24-27,29H2,1-7,9-10H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)/b23-21+,31-28+/t32-,33-,34-,35+,39-,40-,41+,42-,43-,45+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3218738, "pref_name": "1-PHENYLTETRAZOLE-5-THIOL", "inchikey": "GGZHVNZHFYCSEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)", "smiles": "S=c1nn[nH]n1c1ccccc1"}, {"compound_id": 3208657, "pref_name": "MICROCYSTIN RR", "inchikey": "JIGDOBKZMULDHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)", "smiles": "COC(Cc1ccccc1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O"}, {"compound_id": 3440901, "pref_name": "2-(4-FLUOROPHENYLAMINO)-4,7,7-TRIMETHYL-7,8-DIHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "WGCDYDYTFFMAPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FN3O/c1-10-15-13(8-17(2,3)9-14(15)22)21-16(19-10)20-12-6-4-11(18)5-7-12/h4-7H,8-9H2,1-3H3,(H,19,20,21)", "smiles": "Cc1nc(Nc2ccc(F)cc2)nc3CC(C)(C)CC(=O)c13"}, {"compound_id": 3254890, "pref_name": "N'-(2-HYDROXYETHYL)-4-NITRO-O-PHENYLENEDIAMINE (HC YELLOW 5)", "inchikey": "OWMQBFHMJVSJSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O3/c9-7-5-6(11(13)14)1-2-8(7)10-3-4-12/h1-2,5,10,12H,3-4,9H2", "smiles": "Nc1cc(ccc1NCCO)[N+]([O-])=O"}, {"compound_id": 3213143, "pref_name": "FUROFOLINE I", "inchikey": "ZFFUGPKCSIVPEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11NO3/c1-17-11-5-3-2-4-9(11)16(19)14-12(18)8-13-10(15(14)17)6-7-20-13/h2-8,18H,1H3", "smiles": "CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC=C1)C=C2O"}, {"compound_id": 3456609, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(2-FLUOROPHENYL)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "VNBXEWFGEBGXQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19FN2OS/c1-13-12-24(19(25)18(13)14-8-4-5-9-15(14)22)21(2,3)20-23-16-10-6-7-11-17(16)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccccc4F"}, {"compound_id": 3457128, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(4-(METHYLTHIO)PHENOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZRSRCWCQMPUBRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O2S/c1-4-18-19(22)20(25(2)24-18)21(26)23-13-14-5-7-15(8-6-14)27-16-9-11-17(28-3)12-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(SC)cc3)cc2)c1Cl"}, {"compound_id": 3216495, "pref_name": "[1R-(1A,2\u00df,5A)]-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-3-ONE", "inchikey": "MQPHVIPKLRXGDJ-BWZBUEFSSA-N", "inchi": "InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8-/m1/s1", "smiles": "C[C@@H]1[C@H]2C[C@H](CC1=O)C2(C)C"}, {"compound_id": 3219061, "pref_name": "GANTOFIBAN", "inchikey": "FVKDKMMIWAKRHS-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H29N5O6/c1-2-11-31-18(27)14-25-9-7-24(8-10-25)12-17-13-26(21(30)32-17)16-5-3-15(4-6-16)19(22)23-20(28)29/h3-6,17H,2,7-14H2,1H3,(H2,22,23)(H,28,29)/t17-/m1/s1", "smiles": "CCCOC(=O)CN1CCN(CC1)C[C@@H]2CN(C(=O)O2)c3ccc(cc3)C(N)=NC(O)=O"}, {"compound_id": 3230183, "pref_name": "ALPHA.-[2,3-DIHYDRO-3-[TETRAHYDRO-1-(3-METHOXYPROPYL)-3-METHYL-2,4,6-TRIOXO-5(2H)-PYRIMIDINYLIDENE]-1H-ISOINDOL-1-YLIDENE]-1H-BENZIMIDAZOLE-2-ACETONITRILE", "inchikey": "PMQCCXCKSKSGBL-UHFFFAOYSA-N", "inchi": "InChI=1/C26H22N6O4/c1-31-24(33)20(25(34)32(26(31)35)12-7-13-36-2)22-16-9-4-3-8-15(16)21(30-22)17(14-27)23-28-18-10-5-6-11-19(18)29-23/h3-6,8-11,30H,7,12-13H2,1-2H3,(H,28,29)", "smiles": "N#CC(C1=NC=2C=CC=CC2N1)=C3NC(C=4C=CC=CC43)=C5C(=O)N(C(=O)N(C5=O)CCCOC)C"}, {"compound_id": 3427037, "pref_name": "OXINDOLE", "inchikey": "JYGFTBXVXVMTGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)", "smiles": "O=C1Cc2ccccc2N1"}, {"compound_id": 3428626, "pref_name": "DESETHYLCHLOROQUINE", "inchikey": "MCYUUUTUAAGOOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)", "smiles": "CCNCCCC(C)Nc1ccnc2cc(Cl)ccc12"}, {"compound_id": 3216296, "pref_name": "4-ISOXAZOLECARBOXYLIC ACID, 3-(2-CHLOROPHENYL)-5-METHYL-", "inchikey": "UVEPOHNXGXVOJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClNO3/c1-6-9(11(14)15)10(13-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,14,15)", "smiles": "Cc1c(C(=O)O)c(no1)c1ccccc1Cl"}, {"compound_id": 3247119, "pref_name": "ISOBUTYL ACETATE", "inchikey": "GJRQTCIYDGXPES-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3", "smiles": "CC(C)COC(C)=O"}, {"compound_id": 3197410, "pref_name": "29-METHYL (3\u0392,4\u0391,20\u0392)-3-[(4-O-\u0392-D-GLUCOPYRANOSYL-\u0392-D-XYLOPYRANOSYL)OXY]-23-HYDROXYOLEAN-12-ENE-28,29-DIOATE (ESCULENTOSIDE C)", "inchikey": "NMDFCFOQBAHNPV-RFTJXAPBSA-N", "inchi": "InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)/t22-,23+,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1", "smiles": "C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC"}, {"compound_id": 3235437, "pref_name": "ALUMINIUM TRIFORMATE", "inchikey": "MJWPFSQVORELDX-UHFFFAOYSA-K", "inchi": "InChI=1/3CH2O2.Al/c3*2-1-3;/h3*1H,(H,2,3);/q;;;+3/p-3", "smiles": "[Al+3].[O-]C=O.[O-]C=O.[O-]C=O"}, {"compound_id": 3217910, "pref_name": "ETHYLHEXYL MYRISTATE", "inchikey": "GRXOKLJPWSYWIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-4-7-9-10-11-12-13-14-15-16-17-19-22(23)24-20-21(6-3)18-8-5-2/h21H,4-20H2,1-3H3", "smiles": "CCCCCCCCCCCCCC(=O)OCC(CC)CCCC"}, {"compound_id": 3204945, "pref_name": "10,11-DIHYDRO-10-OXO-5H-DIBENZ(B,F)AZEPINE-5-CARBONITRILE", "inchikey": "JUGKQCJQHACNBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O/c16-10-17-13-7-3-1-5-11(13)9-15(18)12-6-2-4-8-14(12)17/h1-8H,9H2", "smiles": "O=C1Cc2ccccc2N(C#N)c2ccccc12"}, {"compound_id": 3197362, "pref_name": "2-(3-CHLOROPROPYL)-2-(P-FLUOROPHENYL)-1,3-DIOXOLANE", "inchikey": "FXFDJSQOCVDXBX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14ClFO2/c13-7-1-6-12(15-8-9-16-12)10-2-4-11(14)5-3-10/h2-5H,1,6-9H2", "smiles": "FC1=CC=C(C=C1)C2(OCCO2)CCCCl"}, {"compound_id": 3243868, "pref_name": "5-BENZYL-3-FURYLMETHANOL", "inchikey": "AFEOKIGLYCQHAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O2/c13-8-11-7-12(14-9-11)6-10-4-2-1-3-5-10/h1-5,7,9,13H,6,8H2", "smiles": "OCC1=COC(=C1)CC=2C=CC=CC2"}, {"compound_id": 3239921, "pref_name": "FLUORANTHENE, 8-METHYL-", "inchikey": "IRQRKGIRFAUXIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12/c1-11-8-9-13-14-6-2-4-12-5-3-7-15(17(12)14)16(13)10-11/h2-10H,1H3", "smiles": "CC1=CC2=C(C=C1)C1=CC=CC3=C1C2=CC=C3"}, {"compound_id": 3253127, "pref_name": "3-[(1-HYDROXY-2-NAPHTHYL)CARBAMOYL]-4-(METHYLOCTADECYLBENZENESULPHONIC ACID", "inchikey": "UGGBEBIJLHFSIP-UHFFFAOYSA-N", "inchi": "InChI=1/C36H52N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-38(2)34-26-24-30(44(41,42)43)28-33(34)37-36(40)32-25-23-29-21-18-19-22-31(29)35(32)39/h18-19,21-26,28,39H,3-17,20,27H2,1-2H3,(H,37,40)(H,41,42,43)", "smiles": "O=C(NC1=CC(=CC=C1N(C)CCCCCCCCCCCCCCCCCC)S(=O)(=O)O)C=2C=CC=3C=CC=CC3C2O"}, {"compound_id": 3253018, "pref_name": "4-BROMOTHIOANISOLE", "inchikey": "YEUYZNNBXLMFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3", "smiles": "CSc1ccc(Br)cc1"}, {"compound_id": 3226364, "pref_name": "2-HYDROXYBUTYL BROMOACETATE", "inchikey": "DAIKRYIFVNVKRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11BrO3/c1-2-5(8)4-10-6(9)3-7/h5,8H,2-4H2,1H3", "smiles": "O=C(OCC(O)CC)CBr"}, {"compound_id": 3202831, "pref_name": "2-METHYL-1,3-PENTANEDIOL", "inchikey": "SPXWGAHNKXLXAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3", "smiles": "CCC(O)C(C)CO"}, {"compound_id": 3430705, "pref_name": "13-BUTYL-9,10-DIMETHOXY-5,6-DIHYDRO-[1,3]DIOXOLO[4,5-G]ISOQUINO[3,2-A]ISOQUINOLIN-7-YLIUM CHLORIDE ", "inchikey": "UEAFPWXCCCBHBN-UHFFFAOYSA-M", "inchi": "InChI=1S/C24H26NO4.ClH/c1-4-5-6-17-16-7-8-20(26-2)24(27-3)19(16)13-25-10-9-15-11-21-22(29-14-28-21)12-18(15)23(17)25;/h7-8,11-13H,4-6,9-10,14H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCc1c2c3cc4OCOc4cc3CC[n+]2cc5c(OC)c(OC)ccc15"}, {"compound_id": 3440267, "pref_name": "1,1-DICHLORO-2,2-DIETHOXYETHANE", "inchikey": "CDHLQZJRWKQATP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl2O2/c1-3-9-6(5(7)8)10-4-2/h5-6H,3-4H2,1-2H3", "smiles": "CCOC(OCC)C(Cl)Cl"}, {"compound_id": 3445022, "pref_name": "4-(4-TRIFLUOROMETHYL)PHENOXY-N-METHYL-PIPERIDINE", "inchikey": "LYQFNMXUTCIRCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16F3NO/c1-17-8-6-12(7-9-17)18-11-4-2-10(3-5-11)13(14,15)16/h2-5,12H,6-9H2,1H3", "smiles": "CN1CCC(CC1)Oc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3459343, "pref_name": "9-FLUORO-6-((1-(4-FLUOROPHENYL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-6H-INDOLO[2,3-B]QUINOXALINE", "inchikey": "ZUZRNOGKJLOVJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14F2N6/c24-14-5-8-17(9-6-14)31-13-16(28-29-31)12-30-21-10-7-15(25)11-18(21)22-23(30)27-20-4-2-1-3-19(20)26-22/h1-11,13H,12H2", "smiles": "Fc1ccc(cc1)n2cc(Cn3c4ccc(F)cc4c5nc6ccccc6nc35)nn2"}, {"compound_id": 3251679, "pref_name": "(4S,6S)-5,6-DIHYDRO-6-METHYL-4H-THIENO[2,3-B]THIOPYRAN-4-OL 7,7-DIOXIDE", "inchikey": "NFUQUGUUAUVBMO-FSPLSTOPSA-N", "inchi": "InChI=1S/C8H10O3S2/c1-5-4-7(9)6-2-3-12-8(6)13(5,10)11/h2-3,5,7,9H,4H2,1H3/t5-,7-/m0/s1", "smiles": "C[C@H]1C[C@H](O)c2ccsc2S1(=O)=O"}, {"compound_id": 3246515, "pref_name": "2-ACETAMIDOPENTANOIC ACID", "inchikey": "BSYFPUSAWVWWDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)", "smiles": "CCCC(C(=O)O)NC(=O)C"}, {"compound_id": 3233757, "pref_name": "4-AMINO-5-CHLORO-2-PHENYLPYRIDAZIN-3(2H)-ONE", "inchikey": "HAKJEHJYRKVCIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClN3O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H,12H2", "smiles": "Nc1c(Cl)cnn(-c2ccccc2)c1=O"}, {"compound_id": 3253677, "pref_name": "4-ISOPROPYL-5,5-DIMETHYL-2-PHENYL-1,3-DIOXANE", "inchikey": "KBQKRKYMBMMZIS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O2/c1-11(2)13-15(3,4)10-16-14(17-13)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3", "smiles": "O1CC(C)(C)C(OC1C=2C=CC=CC2)C(C)C"}, {"compound_id": 3208624, "pref_name": "TRAMADOL MET 4 -265", "inchikey": "AJWYKQRQBJWATN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO3/c1-16(2)10-11-5-3-4-8-15(11,19)13-9-12(17)6-7-14(13)18/h6-7,9,11,17-19H,3-5,8,10H2,1-2H3", "smiles": "C1(C(CN(C)C)CCCC1)(O)c2cc(O)ccc2O"}, {"compound_id": 3237329, "pref_name": "4-AMINO-2,6-DINITROTOLUENE", "inchikey": "KQRJATLINVYHEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3", "smiles": "Cc1c(cc(N)cc1[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3209997, "pref_name": "3-(4-HYDROXYPHENYL)-4-OXO-2-[4-(2-PIPERIDIN-1-YLETHOXY)PHENYL]-2,3-DIHYDRO-1,4LAMBDA4-BENZOXATHIIN-6-OL", "inchikey": "QFAOUVIEXOWBQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29NO5S/c29-21-8-4-20(5-9-21)27-26(33-24-13-10-22(30)18-25(24)34(27)31)19-6-11-23(12-7-19)32-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2", "smiles": "C1CCN(CC1)CCOc1ccc(cc1)C1C(c2ccc(cc2)O)S(=O)c2cc(ccc2O1)O"}, {"compound_id": 3232347, "pref_name": "RHODINYL BUTYRATE", "inchikey": "PYGYQOOIXMJQOJ-ZDUSSCGKSA-N", "inchi": "InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3/t13-/m0/s1", "smiles": "CCCC(=O)OCC[C@@H](C)CCCC(C)=C"}, {"compound_id": 3235005, "pref_name": "HEXABROMODIPHENYL ETHER", "inchikey": "YURCHLXPAGSJHU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H4Br6O/c13-5-3-7(15)10(16)9(4-5)19-8-2-1-6(14)11(17)12(8)18/h1-4H", "smiles": "BrC=1C=C(Br)C(Br)=C(OC2=CC=C(Br)C(Br)=C2Br)C1"}, {"compound_id": 3218589, "pref_name": "[2-[3-[3-HEPTYL-1,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-4H-PYRAZOL-4-YLIDENE]-1-PROPENYL]PHENOXY]ACETIC ACID", "inchikey": "BEFLIKKIHRKGLG-UHFFFAOYSA-N", "inchi": "InChI=1/C27H27Cl3N2O4/c1-2-3-4-5-6-13-23-20(12-9-11-18-10-7-8-14-24(18)36-17-25(33)34)27(35)32(31-23)26-21(29)15-19(28)16-22(26)30/h7-12,14-16H,2-6,13,17H2,1H3,(H,33,34)", "smiles": "O=C(O)COC=1C=CC=CC1C=CC=C2C(=O)N(N=C2CCCCCCC)C=3C(Cl)=CC(Cl)=CC3Cl"}, {"compound_id": 3205610, "pref_name": "C12 ALCOHOL, PREDOMINATELY LINEAR 26 EO", "inchikey": "GHYIRKSBVUQYFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C64H130O27/c1-2-3-4-5-6-7-8-9-10-11-13-66-15-17-68-19-21-70-23-25-72-27-29-74-31-33-76-35-37-78-39-41-80-43-45-82-47-49-84-51-53-86-55-57-88-59-61-90-63-64-91-62-60-89-58-56-87-54-52-85-50-48-83-46-44-81-42-40-79-38-36-77-34-32-75-30-28-73-26-24-71-22-20-69-18-16-67-14-12-65/h65H,2-64H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3244677, "pref_name": "1-[(PHOSPHONOOXY)METHYL]ETHANE-1,2-DIYL BIS[(9Z,12Z)-OCTADECA-9,12-DIENOATE]", "inchikey": "OBXRDFNCKFWKNY-MAZCIEHSSA-N", "inchi": "InChI=1/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37H,3-10,15-16,21-36H2,1-2H3,(H2,42,43,44)", "smiles": "O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)O)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3441525, "pref_name": "6-(BUTYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZIN-4(1H)-ONE", "inchikey": "YGYIHCGLCGPHJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N4OS/c1-2-3-4-10-9-12-7-6(5-11-13-7)8(14)15-9/h5H,2-4H2,1H3,(H2,10,11,12,13)", "smiles": "CCCCNC1=Nc2[nH]ncc2C(=O)S1"}, {"compound_id": 3256495, "pref_name": "2-ACETAMIDO-N-\u0392-ASPARTYL-2-DEOXYHEXOPYRANOSYLAMINE", "inchikey": "YTTRPBWEMMPYSW-HRRFRDKFSA-N", "inchi": "InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1", "smiles": "O=C(NC1OC(C(O)C(O)C1NC(=O)C)CO)CC(C(=O)O)N"}, {"compound_id": 3218594, "pref_name": "PASPALITREM A", "inchikey": "WCISYVSWAOUFIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39NO4/c1-18(2)7-8-19-9-10-23-21(15-19)22-16-20-11-12-31(35)25-17-24(34)27-28(3,4)37-32(25,36-27)14-13-29(31,5)30(20,6)26(22)33-23/h7,9-10,15,17,20,27,33,35H,8,11-14,16H2,1-6H3", "smiles": "CC(C)=CCC1=CC2=C(NC3=C2CC2CCC4(O)C5=CC(=O)C6OC5(CCC4(C)C32C)OC6(C)C)C=C1"}, {"compound_id": 3246386, "pref_name": "2-(HEXOPYRANOSYLOXY)-3-METHYLBUTANENITRILE (EPIHETERODENDRIN)", "inchikey": "CQWWASNOGSDPRL-OVHRRVLLSA-N", "inchi": "InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7+,8+,9-,10+,11+/m0/s1", "smiles": "CC(C)[C@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3199445, "pref_name": "C14 ALCOHOL, 2 EO, 3 PO", "inchikey": "LLOACLINJVADCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H56O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-30-22-25(2)32-24-27(4)33-23-26(3)31-21-20-29-19-17-28/h25-28H,5-24H2,1-4H3", "smiles": "CCCCCCCCCCCCCCOCC(OCC(OCC(C)OCCOCCO)C)C"}, {"compound_id": 3202889, "pref_name": "DISODIUM DODECYL(SULPHONATOPHENOXY)BENZENESULPHONATE", "inchikey": "HUHBEJNFURMZLH-UHFFFAOYSA-L", "inchi": "InChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-15-20-21(17-14-19-23(20)32(25,26)27)31-22-16-12-13-18-24(22)33(28,29)30/h12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30)", "smiles": "[Na+].[Na+].CCCCCCCCCCCCc1c(Oc2c(cccc2)S(=O)(=O)[O-])cccc1S(=O)(=O)[O-]"}, {"compound_id": 3224160, "pref_name": "2-METHYL-3,3'-SPIROBI[3H-NAPHTHO[2,1-B]PYRAN]", "inchikey": "UDFAHPRGDYRYPU-UHFFFAOYSA-N", "inchi": "InChI=1/C26H18O2/c1-17-16-23-21-9-5-3-7-19(21)11-13-25(23)28-26(17)15-14-22-20-8-4-2-6-18(20)10-12-24(22)27-26/h2-16H,1H3", "smiles": "O1C2=CC=C3C=CC=CC3=C2C=CC14OC5=CC=C6C=CC=CC6=C5C=C4C"}, {"compound_id": 3195118, "pref_name": "1,2-ETHANEDIAMINE, N,N'-BIS(1,3-DIMETHYLBUTYLIDENE)-", "inchikey": "FCBJYQXWWPKMPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28N2/c1-11(2)9-13(5)15-7-8-16-14(6)10-12(3)4/h11-12H,7-10H2,1-6H3/b15-13-,16-14-", "smiles": "CC(C)CC(=NCCN=C(C)CC(C)C)C"}, {"compound_id": 3229334, "pref_name": "TRIPROPYL ORTHOFORMATE", "inchikey": "RWNXXQFJBALKAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O3/c1-4-7-11-10(12-8-5-2)13-9-6-3/h10H,4-9H2,1-3H3", "smiles": "CCCOC(OCCC)OCCC"}, {"compound_id": 3250101, "pref_name": "3,5,7,7-TETRACHLORO-2,2,3,4,4,5,6,6,7-NONAFLUOROHEPTANOIC ACID", "inchikey": "UOGSPTHZKVCIIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HCl4F9O2/c8-3(14,2(12,13)1(21)22)5(16,17)4(9,15)6(18,19)7(10,11)20/h(H,21,22)", "smiles": "OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)Cl"}, {"compound_id": 3225740, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-HEPTADECAOXATRIPENTACONTANE-1,53-DIOL", "inchikey": "WPTOGBNHVWOHQK-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 3209881, "pref_name": "METHYL 4-[[3-(DIETHYLAMINO)PHENYL]AMINO]-4-OXOBUTYRATE", "inchikey": "BLIHEFQNDSJVBO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22N2O3/c1-4-17(5-2)13-8-6-7-12(11-13)16-14(18)9-10-15(19)20-3/h6-8,11H,4-5,9-10H2,1-3H3,(H,16,18)", "smiles": "O=C(OC)CCC(=O)NC1=CC=CC(=C1)N(CC)CC"}, {"compound_id": 3198140, "pref_name": "JNJ-10198409 N-GLUCURONIDE B", "inchikey": "SAGRGZOVMGNLOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24FN3O8/c1-34-15-7-10-6-14-17(13(10)9-16(15)35-2)28(27-22(14)26-12-5-3-4-11(25)8-12)23-20(31)18(29)19(30)21(36-23)24(32)33/h3-5,7-9,18-21,23,29-31H,6H2,1-2H3,(H,26,27)(H,32,33)", "smiles": "COc1cc2Cc3c(c2cc1OC)n(C1C(C(C(C(C(=O)O)O1)O)O)O)[nH]c3=Nc1cccc(c1)F"}, {"compound_id": 3197261, "pref_name": "N2-(N-BENZOYLGLYCYL)-L-ARGININE", "inchikey": "GFLCPYUSPYXNBV-NSHDSACASA-N", "inchi": "InChI=1/C15H21N5O4/c16-15(17)18-8-4-7-11(14(23)24)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)", "smiles": "O=C(O)C(NC(=O)CNC(=O)C=1C=CC=CC1)CCCNC(=N)N"}, {"compound_id": 3237818, "pref_name": "(HEXYLOXY)ACETALDEHYDE", "inchikey": "NNBJGVGKBIFRHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-2-3-4-5-7-10-8-6-9/h6H,2-5,7-8H2,1H3", "smiles": "CCCCCCOCC=O"}, {"compound_id": 3209799, "pref_name": "1,1',2,2'-TETRAHYDRO[2,2'-BI-3H-INDOLE]-3,3'-DIONE", "inchikey": "JOTRJOWDDJFASP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,13-14,17-18H", "smiles": "O=C1C=2C=CC=CC2NC1C3NC=4C=CC=CC4C3=O"}, {"compound_id": 3218682, "pref_name": "3,7-DIMETHYLOCT-6-EN-1-YL FORMATE", "inchikey": "DZNVIZQPWLDQHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3", "smiles": "CC(CCOC=O)CCC=C(C)C"}, {"compound_id": 3250609, "pref_name": "BENZAMIDE, 2,4-DIHYDROXY-", "inchikey": "IIUJCQYKTGNRHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c8-7(11)5-2-1-4(9)3-6(5)10/h1-3,9-10H,(H2,8,11)", "smiles": "NC(=O)c1ccc(O)cc1O"}, {"compound_id": 3223511, "pref_name": "PERFLUOROHEPTADECANOIC ACID", "inchikey": "ZAWWKRYRIHWWDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17HF33O2/c18-2(19,1(51)52)3(20,21)4(22,23)5(24,25)6(26,27)7(28,29)8(30,31)9(32,33)10(34,35)11(36,37)12(38,39)13(40,41)14(42,43)15(44,45)16(46,47)17(48,49)50/h(H,51,52)", "smiles": "FC(C(F)(C(O)=O)F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)F)F)F)F)F)F)F)F)F"}, {"compound_id": 2123985, "pref_name": "FEXOFENADINE HYDROCHLORIDE", "inchikey": "RRJFVPUCXDGFJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H", "smiles": "CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl"}, {"compound_id": 3443753, "pref_name": "(+/-)-1-(2,6-DIBROMOPHENOXY)-N-METHYLPROPAN-2-AMINE OXALATE", "inchikey": "BZDUPFBGAZVLAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13Br2NO.C2H2O4/c1-7(13-2)6-14-10-8(11)4-3-5-9(10)12;3-1(4)2(5)6/h3-5,7,13H,6H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CNC(C)COc1c(Br)cccc1Br.OC(=O)C(=O)O"}, {"compound_id": 3225964, "pref_name": "EUPATILIN", "inchikey": "DRRWBCNQOKKKOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3", "smiles": "COc1ccc(cc1OC)c1cc(=O)c2c(cc(c(c2O)OC)O)o1"}, {"compound_id": 3210941, "pref_name": "6-HYDROXY-HYDROCHLOROTHIAZID", "inchikey": "QLCTWQHNZORGOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O5S2/c8-16(12,13)7-2-6-4(1-5(7)11)9-3-10-17(6,14)15/h1-2,9-11H,3H2,(H2,8,12,13)", "smiles": "NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1O"}, {"compound_id": 3197003, "pref_name": "2-HYDROXY-3 , 5-DICHLOROBIPHENYL", "inchikey": "AFXPPGXJWHJULD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-7,15H", "smiles": "Oc1c(Cl)cc(Cl)cc1c2ccccc2;[K+].[O-]c1c(Cl)cc(Cl)cc1c2ccccc2"}, {"compound_id": 3213363, "pref_name": "2,2-DIMETHYL-2,3-DIHYDROPERIMIDINE", "inchikey": "DETLTZYXZWIXIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2/c1-13(2)14-10-7-3-5-9-6-4-8-11(15-13)12(9)10/h3-8,14-15H,1-2H3", "smiles": "CC1(C)Nc2cccc3cccc(N1)c23"}, {"compound_id": 3448992, "pref_name": "N-(4-CHLORO-2-METHYLPHENYL)-3,4,5,6-TETRAHYDROISOPTHALIMIDE", "inchikey": "VQEZQZMQHQSWTB-VKAVYKQESA-N", "inchi": "InChI=1S/C15H14ClNO2/c1-9-8-10(16)6-7-13(9)17-14-11-4-2-3-5-12(11)15(18)19-14/h6-8H,2-5H2,1H3/b17-14-", "smiles": "Cc1cc(Cl)ccc1\\N=C\\2/OC(=O)C3=C2CCCC3"}, {"compound_id": 3256582, "pref_name": "5-BROMOURIDINE", "inchikey": "AGFIRQJZCNVMCW-UAKXSSHOSA-N", "inchi": "InChI=1/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)", "smiles": "O=C1NC(=O)N(C=C1Br)C2OC(CO)C(O)C2O"}, {"compound_id": 3429191, "pref_name": "METHYL-CARBAMIC ACID 3-({METHYL-[7-(3-OXO-2,3-DIHYDRO-BENZOFURAN-6-YLOXY)-HEPTYL]-AMINO}-METHYL)-PHENYL ESTER ", "inchikey": "OGPXTGFJHPRGJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N2O5/c1-26-25(29)32-21-10-8-9-19(15-21)17-27(2)13-6-4-3-5-7-14-30-20-11-12-22-23(28)18-31-24(22)16-20/h8-12,15-16H,3-7,13-14,17-18H2,1-2H3,(H,26,29)", "smiles": "CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3C(=O)COc3c2)c1"}, {"compound_id": 3238870, "pref_name": "BUTANEDIOIC ACID, METHYLENE-, DIBUTYL ESTER", "inchikey": "OGVXYCDTRMDYOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h3-10H2,1-2H3", "smiles": "CCCCOC(=O)CC(=C)C(=O)OCCCC"}, {"compound_id": 3244441, "pref_name": "2-METHYLNAPHTHO[1,2-D]OXAZOLE", "inchikey": "JCTNVNANPZAULC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9NO/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3", "smiles": "N1=C(OC2=CC=C3C=CC=CC3=C12)C"}, {"compound_id": 3449926, "pref_name": "1-METHYL-4-(METHYLCARBAMOYL)-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "QDDYZUUDCQPTSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O4S/c1-8-6(11)5-4-10(2)9-7(5)14-15(3,12)13/h4H,1-3H3,(H,8,11)", "smiles": "CNC(=O)c1cn(C)nc1OS(=O)(=O)C"}, {"compound_id": 3197786, "pref_name": "[R-(E)]-3,7-DIMETHYL-3,6-OCTADIEN-2-OL", "inchikey": "RJSWINAXCPBTMV-TTZKWOQHSA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)6-5-7-9(3)10(4)11/h6-7,10-11H,5H2,1-4H3/b9-7+/t10-/m1/s1", "smiles": "C[C@@H](O)C(C)=CCC=C(C)C"}, {"compound_id": 3238341, "pref_name": "BUTYL 2,4-DICHLORO-3-OXOBUTYRATE", "inchikey": "QROPXOBPEJTKSV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12Cl2O3/c1-2-3-4-13-8(12)7(10)6(11)5-9/h7H,2-5H2,1H3", "smiles": "O=C(OCCCC)C(Cl)C(=O)CCl"}, {"compound_id": 3226116, "pref_name": "BENZENAMINE, N,N-DIMETHYL-4-(6-METHYL-2-BENZOTHIAZOLYL)-", "inchikey": "OEOPVJYUCSQVMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2S/c1-11-4-9-14-15(10-11)19-16(17-14)12-5-7-13(8-6-12)18(2)3/h4-10H,1-3H3", "smiles": "CN(C)c1ccc(cc1)c1nc2c(s1)cc(C)cc2"}, {"compound_id": 3255764, "pref_name": "4-CHLORO-2,6-DIAMINOPYRIMIDINE", "inchikey": "QJIUMVUZDYPQRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)", "smiles": "Nc1nc(N)nc(Cl)c1"}, {"compound_id": 3211916, "pref_name": "9-CHLORO-PERFLUORONONANOIC ACID", "inchikey": "QDGYPYFSHOUVLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9HClF16O2/c10-9(25,26)8(23,24)7(21,22)6(19,20)5(17,18)4(15,16)3(13,14)2(11,12)1(27)28/h(H,27,28)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl"}, {"compound_id": 3211895, "pref_name": "METHYL 1-METHYL-5-(4-METHYLBENZOYL)-1H-PYRROLE-2-ACETATE", "inchikey": "SIXINSDWVSIFEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO3/c1-11-4-6-12(7-5-11)16(19)14-9-8-13(17(14)2)10-15(18)20-3/h4-9H,10H2,1-3H3", "smiles": "COC(=O)Cc1ccc(n1C)C(=O)c1ccc(C)cc1"}, {"compound_id": 3206774, "pref_name": "(((2-((2-((2-AMINOETHYL)AMINO)ETHYL)AMINO)ETHYL)AMINO)METHYL)PHENOL", "inchikey": "MBJJNGWNAZCBBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N4O/c14-5-6-15-7-8-16-9-10-17-11-12-3-1-2-4-13(12)18/h1-4,15-18H,5-11,14H2", "smiles": "NCCNCCNCCNCc1ccccc1O"}, {"compound_id": 2319841, "pref_name": "ZIMELDINE", "inchikey": "OYPPVKRFBIWMSX-SXGWCWSVSA-N", "inchi": "InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-", "smiles": "CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1"}, {"compound_id": 2126742, "pref_name": "FLUINDIONE", "inchikey": "NASXCEITKQITLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H", "smiles": "O=C1c2ccccc2C(=O)C1c1ccc(F)cc1"}, {"compound_id": 3252859, "pref_name": "L-DOMOIC ACID", "inchikey": "VZFRNCSOCOPNDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)", "smiles": "CC(C=CC=C(C)C1CNC(C1CC(O)=O)C(O)=O)C(O)=O"}, {"compound_id": 3224522, "pref_name": "ALPHA -METHADOL", "inchikey": "QIRAYNIFEOXSPW-YLJYHZDGSA-N", "inchi": "InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m1/s1", "smiles": "CC[C@@H](O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3261318, "pref_name": "2-[(HYDROXYACETYL)(2-METHOXYETHYL)AMINO]-3-METHYLBENZOIC ACID", "inchikey": "UJKHCLQXFACPDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO5/c1-9-4-3-5-10(13(17)18)12(9)14(6-7-19-2)11(16)8-15/h3-5,15H,6-8H2,1-2H3,(H,17,18)", "smiles": "COCCN(C(=O)CO)c1c(C)cccc1C(O)=O"}, {"compound_id": 3261147, "pref_name": "1,2,3,4,6,8-HEXACHLORODIBENZO-P-DIOXIN", "inchikey": "IMALTUQZEIFHJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O2/c13-3-1-4(14)10-5(2-3)19-11-8(17)6(15)7(16)9(18)12(11)20-10/h1-2H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC2=C1"}, {"compound_id": 3434026, "pref_name": "(5-(4-BROMOPHENYL)FURAN-2-YL)METHYL 2-CHLOROBENZOYLCARBAMATE", "inchikey": "JQCAWIBNNGHPNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13BrClNO4/c20-13-7-5-12(6-8-13)17-10-9-14(26-17)11-25-19(24)22-18(23)15-3-1-2-4-16(15)21/h1-10H,11H2,(H,22,23,24)", "smiles": "Clc1ccccc1C(=O)NC(=O)OCc2oc(cc2)c3ccc(Br)cc3"}, {"compound_id": 3249881, "pref_name": "THIOHEXAMIDE", "inchikey": "NTCZDZHUBMLJQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O3S2/c1-20-12-7-9-13(10-8-12)21(18,19)16-14(17)15-11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H2,15,16,17)", "smiles": "CSc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCCCC2"}, {"compound_id": 3221070, "pref_name": "2,5-DIMETHYLPYRROLIDINE", "inchikey": "ZEBFPAXSQXIPNF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13N/c1-5-3-4-6(2)7-5/h5-7H,3-4H2,1-2H3", "smiles": "N1C(C)CCC1C"}, {"compound_id": 3248246, "pref_name": "2-METHOXY-4-(OXIRANYLMETHYL)PHENOL", "inchikey": "WQAPNRUAKQGQLB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O3/c1-12-10-5-7(2-3-9(10)11)4-8-6-13-8/h2-3,5,8,11H,4,6H2,1H3", "smiles": "OC1=CC=C(C=C1OC)CC2OC2"}, {"compound_id": 3197208, "pref_name": "2-AMINO-5-NITROBENZOPHENONE", "inchikey": "PZPZDEIASIKHPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O3/c14-12-7-6-10(15(17)18)8-11(12)13(16)9-4-2-1-3-5-9/h1-8H,14H2", "smiles": "Nc1ccc(cc1C(=O)c1ccccc1)[N+]([O-])=O"}, {"compound_id": 3457006, "pref_name": "SODIUM METHYL FURAN-2-YL(HYDROXY)METHYLPHOSPHONATE", "inchikey": "OOJSFVHSDCGWJG-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H9O5P.Na/c1-10-12(8,9)6(7)5-3-2-4-11-5;/h2-4,6-7H,1H3,(H,8,9);/q;+1/p-1", "smiles": "[Na+].COP(=O)([O-])C(O)c1occc1"}, {"compound_id": 3225617, "pref_name": "PHENYL 4-CHLOROBUTYRATE", "inchikey": "PGNJLBWZQUKEHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO2/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2", "smiles": "ClCCCC(=O)Oc1ccccc1"}, {"compound_id": 3244700, "pref_name": "O-PHENYLBENZYL ALCOHOL", "inchikey": "VKTQADPEPIVMHK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12O/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9,14H,10H2", "smiles": "OCC=1C=CC=CC1C=2C=CC=CC2"}, {"compound_id": 3213082, "pref_name": "3-CHLOROPROPANETHIOL", "inchikey": "TZCFWOHAWRIQGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7ClS/c4-2-1-3-5/h5H,1-3H2", "smiles": "SCCCCl"}, {"compound_id": 3444558, "pref_name": "5-ACETYL-3-BENZOYL-6-METHYLPYRIDINE-2(1H)-ONE", "inchikey": "QXVSSANSVGCXGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3/c1-9-12(10(2)17)8-13(15(19)16-9)14(18)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,16,19)", "smiles": "CC(=O)C1=C(C)NC(=O)C(=C1)C(=O)c2ccccc2"}, {"compound_id": 3216310, "pref_name": "1-(HEXYLOXY)NAPHTHALENE", "inchikey": "UDMRXJVASPGFQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20O/c1-2-3-4-7-13-17-16-12-8-10-14-9-5-6-11-15(14)16/h5-6,8-12H,2-4,7,13H2,1H3", "smiles": "CCCCCCOc1cccc2c1cccc2"}, {"compound_id": 3436240, "pref_name": "4,4'-(1,3-PHENYLENEBIS(OXY))BIS(METHYLENE)BIS(2H-BENZO[H]CHROMEN-2-ONE)", "inchikey": "XQHPILCQJMIXDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H22O6/c35-31-16-23(29-14-12-21-6-1-3-10-27(21)33(29)39-31)19-37-25-8-5-9-26(18-25)38-20-24-17-32(36)40-34-28-11-4-2-7-22(28)13-15-30(24)34/h1-18H,19-20H2", "smiles": "O=C1Oc2c(ccc3ccccc23)C(=C1)COc4cccc(OCC5=CC(=O)Oc6c5ccc7ccccc67)c4"}, {"compound_id": 3260534, "pref_name": "1,3-DICHLORO-1,3-DIMETHYL-1,3-DIPHENYLDISILOXANE", "inchikey": "AUWRUFAJYVQXSH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16Cl2OSi2/c1-18(15,13-9-5-3-6-10-13)17-19(2,16)14-11-7-4-8-12-14/h3-12H,1-2H3", "smiles": "Cl[Si](O[Si](Cl)(C=1C=CC=CC1)C)(C=2C=CC=CC2)C"}, {"compound_id": 3226016, "pref_name": "1-PROPANAMINIUM, 3-AMINO-N-(CARBOXYMETHYL)-N,N-DIMETHYL-, N-COCO ACYL DERIVS., CHLORIDES, SODIUM SALTS", "inchikey": "LJXQDBPJFICXJU-UHFFFAOYSA-O", "inchi": "InChI=1S/C7H16N2O2/c1-9(2,5-3-4-8)6-7(10)11/h3-6,8H2,1-2H3/p+1", "smiles": "[Na+].C[N+](C)(CCCN)CC([O-])=O"}, {"compound_id": 3230992, "pref_name": "1,6-DICHLOROHEXANE", "inchikey": "OVISMSJCKCDOPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl2/c7-5-3-1-2-4-6-8/h1-6H2", "smiles": "ClCCCCCCCl"}, {"compound_id": 3255175, "pref_name": "9-[(4,4,5,5,5-PENTAFLUOROPENTYL)SULFANYL]NONAN-1-OL", "inchikey": "AZSKACXKBRDCBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25F5OS/c15-13(16,14(17,18)19)9-8-12-21-11-7-5-3-1-2-4-6-10-20/h20H,1-12H2", "smiles": "OCCCCCCCCCSCCCC(F)(F)C(F)(F)F"}, {"compound_id": 3447446, "pref_name": "3-(4-CHLORO-2-FLUORO-5-(HEXYLOXY)PHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "ZWMDTIIXIWGODC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClFNO4/c1-4-5-6-7-8-24-15-10-14(13(20)9-12(15)19)21-17(22)16(11(2)3)25-18(21)23/h9-10H,4-8H2,1-3H3", "smiles": "CCCCCCOc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Cl"}, {"compound_id": 3258628, "pref_name": "THYMOL BLUE SODIUM SALT", "inchikey": "BAVBEHWEOJMHDS-UHFFFAOYSA-M", "inchi": "InChI=1/C27H30O5S.Na/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6;/h7-16,28-29H,1-6H3;/q;+1/p-1", "smiles": "[Na+].CC(C)C1=C(O)C=C(C)C(=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C([O-])C=C1C"}, {"compound_id": 3250354, "pref_name": "2-CHLORO-4-NITRO-1-PHENOXYBENZENE", "inchikey": "ZIDYALDTDUSPFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNO3/c13-11-8-9(14(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8H", "smiles": "[O-][N+](=O)c1cc(Cl)c(Oc2ccccc2)cc1"}, {"compound_id": 3224237, "pref_name": "AZACYCLOUNDECAN-2-ONE", "inchikey": "WULPUQZASCZTPO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19NO/c12-10-8-6-4-2-1-3-5-7-9-11-10/h1-9H2,(H,11,12)", "smiles": "O=C1NCCCCCCCCC1"}, {"compound_id": 3201065, "pref_name": "ETHYL A-PROPYLCYCLOPENTANEACETATE", "inchikey": "UTCCCUNOFQGWKR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-3-7-11(12(13)14-4-2)10-8-5-6-9-10/h10-11H,3-9H2,1-2H3", "smiles": "O=C(OCC)C(CCC)C1CCCC1"}, {"compound_id": 3440350, "pref_name": "CHLORBENZURON", "inchikey": "YPSCQJTUAKNUNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2N2O2/c15-9-5-7-10(8-6-9)17-14(20)18-13(19)11-3-1-2-4-12(11)16/h1-8H,(H2,17,18,19,20)", "smiles": "Clc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1"}, {"compound_id": 3227293, "pref_name": "ALLYSINE", "inchikey": "GFXYTQPNNXGICT-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1", "smiles": "N[C@@H](CCCC=O)C(=O)O"}, {"compound_id": 3442619, "pref_name": "4-{[(1R,4S,5R,8R,9S,12R,13R)-9-BROMO-1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.0^{4,13}.0^{8,13}]HEXADECAN-10-YL]AMINO}-2-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}PHENOL", "inchikey": "RNUUIDACTZIFHW-UEJHTIEFSA-N", "inchi": "InChI=1S/C31H41BrN4O5/c1-20-7-10-25-30(3,32)27(38-28-31(25)23(20)11-12-29(2,39-28)40-41-31)34-22-8-9-24(37)21(18-22)19-35-14-16-36(17-15-35)26-6-4-5-13-33-26/h4-6,8-9,13,18,20,23,25,27-28,34,37H,7,10-12,14-17,19H2,1-3H3/t20-,23+,25+,27?,28-,29-,30+,31-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@](C)(Br)C(Nc3ccc(O)c(CN4CCN(CC4)c5ccccn5)c3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3201075, "pref_name": "4-[1-[[(2,4-DICHLOROPHENYL)AMINO]CARBONYL]-3,3-DIMETHYL-2-OXOBUTOXY]BENZOIC ACID", "inchikey": "SJDRWLQBNZCZBG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H19Cl2NO5/c1-20(2,3)17(24)16(28-13-7-4-11(5-8-13)19(26)27)18(25)23-15-9-6-12(21)10-14(15)22/h4-10,16H,1-3H3,(H,23,25)(H,26,27)", "smiles": "O=C(O)C1=CC=C(OC(C(=O)NC2=CC=C(Cl)C=C2Cl)C(=O)C(C)(C)C)C=C1"}, {"compound_id": 3202480, "pref_name": "5-METHYL-2-((2-NITROPHENYL)AMINO)-3-THIOPHENECARBONITRILE", "inchikey": "NPXUFPFFHANGDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3", "smiles": "Cc1cc(C#N)c(Nc2c(cccc2)[N+](=O)[O-])s1"}, {"compound_id": 3228103, "pref_name": "P-(TRIFLUOROMETHYL)BENZALDEHYDE", "inchikey": "BEOBZEOPTQQELP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H", "smiles": "O=CC1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3438376, "pref_name": "7,4'-DI-O-ALLYL-8-PRENYLNARINGENIN", "inchikey": "YWZFQSOBRJUNKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28O5/c1-5-13-29-19-10-8-18(9-11-19)23-15-21(27)25-22(28)16-24(30-14-6-2)20(26(25)31-23)12-7-17(3)4/h5-11,16,23,28H,1-2,12-15H2,3-4H3", "smiles": "CC(=CCc1c(OCC=C)cc(O)c2C(=O)CC(Oc12)c3ccc(OCC=C)cc3)C"}, {"compound_id": 3226888, "pref_name": "2,6-DIBROMO-4-FLUOROPHENOL", "inchikey": "RRAZCUUOWIDAJS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3Br2FO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H", "smiles": "FC=1C=C(Br)C(O)=C(Br)C1"}, {"compound_id": 3455736, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[3-CHLORO-4-(3,3-DICHLORO-2-PROPENYLOXY)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "ONILRRJYLJNWSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl3IN2O4/c1-22(2,12-31-3)28-21(30)19-14(5-4-6-16(19)26)20(29)27-13-7-8-17(15(23)11-13)32-10-9-18(24)25/h4-9,11H,10,12H2,1-3H3,(H,27,29)(H,28,30)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)c(Cl)c2"}, {"compound_id": 3427618, "pref_name": "N-[(S)-2-(3-CHLORO-PHENYL)-4-(4-O-TOLYL-PIPERAZIN-1-YL)-BUTYL]-N-METHYL-BENZENESULFONAMIDE ", "inchikey": "ASNNTFFABYDNRF-RUZDIDTESA-N", "inchi": "InChI=1S/C28H34ClN3O2S/c1-23-9-6-7-14-28(23)32-19-17-31(18-20-32)16-15-25(24-10-8-11-26(29)21-24)22-30(2)35(33,34)27-12-4-3-5-13-27/h3-14,21,25H,15-20,22H2,1-2H3/t25-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCN(CC1)c2ccccc2C)c3cccc(Cl)c3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3427871, "pref_name": "1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-(PIPERIDIN-4-YL)-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE ", "inchikey": "NEQVXWUMTYNMHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21Cl2F2N3O/c26-20-2-1-3-21(27)24(20)32-23-11-15(14-6-8-30-9-7-14)10-18(19(23)13-31-25(32)33)17-5-4-16(28)12-22(17)29/h1-5,10-12,14,30H,6-9,13H2,(H,31,33)", "smiles": "Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)C5CCNCC5"}, {"compound_id": 3241201, "pref_name": "4-METHYLMORPHOLINE 4-OXIDE", "inchikey": "LFTLOKWAGJYHHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3", "smiles": "C[N+]1([O-])CCOCC1"}, {"compound_id": 3248367, "pref_name": "7-METHYLGUANINE", "inchikey": "FZWGECJQACGGTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)", "smiles": "Cn1cnc2[nH]c(N)nc(=O)c12"}, {"compound_id": 2128332, "pref_name": "TAK-733", "inchikey": "RCLQNICOARASSR-SECBINFHSA-N", "inchi": "InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1", "smiles": "Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21"}, {"compound_id": 2127747, "pref_name": "PERGOLIDE", "inchikey": "YEHCICAEULNIGD-MZMPZRCHSA-N", "inchi": "InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1", "smiles": "CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21"}, {"compound_id": 3437104, "pref_name": "2-(N-(2,3-DIMETHYLPHENYL)-2-OXOPROPANAMIDO)BENZOIC ACID", "inchikey": "VZLYBWYNOUUTAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO4/c1-11-7-6-10-15(12(11)2)19(17(21)13(3)20)16-9-5-4-8-14(16)18(22)23/h4-10H,1-3H3,(H,22,23)", "smiles": "CC(=O)C(=O)N(c1cccc(C)c1C)c2ccccc2C(=O)O"}, {"compound_id": 3250050, "pref_name": "SODIUM BROMOPHENOL BLUE", "inchikey": "LNYRQUVFLCYJCJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H10Br4O5S.Na/c20-12-5-9(24)6-13(21)18(12)17(19-14(22)7-10(25)8-15(19)23)11-3-1-2-4-16(11)29(26,27)28;/h1-8,24H,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].OC1=CC(Br)=C(C(C2=CC=CC=C2S([O-])(=O)=O)=C2C(Br)=CC(=O)C=C2Br)C(Br)=C1"}, {"compound_id": 3256608, "pref_name": "N-[3-CHLORO-2-[[METHYL[2-MORPHOLINO-2-OXOETHYL]AMINO]METHYL]PHENYL]BENZAMIDE MONOHYDROCHLORIDE", "inchikey": "ZAOHKACVOFGZOI-UHFFFAOYSA-N", "inchi": "InChI=1/C21H24ClN3O3.ClH/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16;/h2-9H,10-15H2,1H3,(H,23,27);1H", "smiles": "Cl.CN(CC(=O)N1CCOCC1)Cc2c(Cl)cccc2NC(=O)c3ccccc3"}, {"compound_id": 3440174, "pref_name": "3-ETHYL 5-METHYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "QESBISLYUXFMPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3O4/c1-5-23-15(21)10-8(3)19-7(2)9(14(20)22-4)11(10)12-13(16)18-6-17-12/h6,11,19H,5H2,1-4H3,(H,17,18)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OC)C"}, {"compound_id": 3227691, "pref_name": "PYRROLIDINE, 1-(2,5-DIETHOXY-4-NITROPHENYL)-", "inchikey": "KBGMGRHASIXYHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O4/c1-3-19-13-10-12(16(17)18)14(20-4-2)9-11(13)15-7-5-6-8-15/h9-10H,3-8H2,1-2H3", "smiles": "CCOc1cc(N2CCCC2)c(OCC)cc1[N+](=O)[O-]"}, {"compound_id": 3216283, "pref_name": "2-(4-METHOXYPHENYL)-5-(2-NAPHTHYL)-1,3,4-OXADIAZOLE", "inchikey": "CZBJYQRHTALCKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N2O2/c1-22-17-10-8-14(9-11-17)18-20-21-19(23-18)16-7-6-13-4-2-3-5-15(13)12-16/h2-12H,1H3", "smiles": "COc1ccc(cc1)c1nnc(o1)c1ccc2ccccc2c1"}, {"compound_id": 3235637, "pref_name": "2,4,8-TRIMETHYLQUINOLINE", "inchikey": "UAPYNUQREMCVSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c1-8-5-4-6-11-9(2)7-10(3)13-12(8)11/h4-7H,1-3H3", "smiles": "Cc1nc2c(C)cccc2c(C)c1"}, {"compound_id": 3198634, "pref_name": "DISODIUM 4-(BENZOYLAMINO)-6-[[4-[(ETHYL-1-NAPHTHYLAMINO)CARBONYL]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONATE", "inchikey": "DDIPYLMBBZZKGQ-UHFFFAOYSA-L", "inchi": "InChI=1/C36H28N4O9S2.2Na/c1-2-40(29-14-8-12-22-9-6-7-13-26(22)29)36(43)24-15-17-25(18-16-24)38-39-33-31(51(47,48)49)21-27-30(50(44,45)46)20-19-28(32(27)34(33)41)37-35(42)23-10-4-3-5-11-23;;/h3-21,41H,2H2,1H3,(H,37,42)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C=2C=C(C(N=NC3=CC=C(C=C3)C(=O)N(C4=CC=CC=5C=CC=CC54)CC)=C(O)C12)S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=CC=CC6"}, {"compound_id": 2128008, "pref_name": "REBOXETINE", "inchikey": "CBQGYUDMJHNJBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3", "smiles": "CCOc1ccccc1OC(c1ccccc1)C1CNCCO1"}, {"compound_id": 3228165, "pref_name": "N-FORMYLMETHIONINE", "inchikey": "PYUSHNKNPOHWEZ-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1", "smiles": "CSCCC(C(=O)O)NC=O"}, {"compound_id": 3249133, "pref_name": "BENZENESULFONAMIDE, 3-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)-", "inchikey": "ASVVGQURNHNITH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O3S/c1-7-5-10(14)13(12-7)8-3-2-4-9(6-8)17(11,15)16/h2-4,6H,5H2,1H3,(H2,11,15,16)", "smiles": "CC1=NN(C(=O)C1)c1cc(ccc1)S(=O)(=O)N"}, {"compound_id": 3449824, "pref_name": "(R)-1-(3-ISOPROPYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "YCBDRSQSXPXPPC-CQSZACIVSA-N", "inchi": "InChI=1S/C18H22N2O/c1-13(2)16-10-7-11-17(12-16)20-18(21)19-14(3)15-8-5-4-6-9-15/h4-14H,1-3H3,(H2,19,20,21)/t14-/m1/s1", "smiles": "CC(C)c1cccc(NC(=O)N[C@H](C)c2ccccc2)c1"}, {"compound_id": 3248016, "pref_name": "3,3'-[METHYLENEBIS(OXYMETHYLENE)]BISHEPTANE", "inchikey": "QPIWJVQXEMCELO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O2/c1-5-9-11-16(7-3)13-18-15-19-14-17(8-4)12-10-6-2/h16-17H,5-15H2,1-4H3", "smiles": "CCCCC(CC)COCOCC(CC)CCCC"}, {"compound_id": 3197873, "pref_name": "2-NAPHTHALENEETHANOL, 1,2,3,4-TETRAHYDRO-", "inchikey": "SNGODQVIALHLFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-4,10,13H,5-9H2", "smiles": "OCCC1CCc2ccccc2C1"}, {"compound_id": 3246374, "pref_name": "SERAZAPINE", "inchikey": "WPGUWABWNUSPMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O2/c1-23-11-12-24-17-9-5-3-7-15(17)13-25-18-10-6-4-8-16(18)20(22(26)27-2)21(25)19(24)14-23/h3-10,19H,11-14H2,1-2H3", "smiles": "COC(=O)c1c2ccccc2n3Cc4ccccc4N5CCN(C)CC5c13"}, {"compound_id": 3460746, "pref_name": "N-[3-CHLORO-2-(4-NITROPHENYL)-4-OXOAZETIDIN-1-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "UDRIVXFOONJEJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN4O6S2/c1-32(29,30)22-18-14(12-4-2-3-5-13(12)31-18)17(25)21-23-16(15(20)19(23)26)10-6-8-11(9-7-10)24(27)28/h6-9,15-16,22H,2-5H2,1H3,(H,21,25)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3443087, "pref_name": "6-METHYL-2-[(4-METHYLENE-5-OXO-2-(4-FLUOROPHENYL)TETRAHYDROFURAN-2-YL)METHYL]-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "FCIODHVPRKAEIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14FN3O4/c1-9-7-16(24-14(9)22,11-3-5-12(17)6-4-11)8-20-15(23)18-13(21)10(2)19-20/h3-6H,1,7-8H2,2H3,(H,18,21,23)", "smiles": "CC1=NN(CC2(CC(=C)C(=O)O2)c3ccc(F)cc3)C(=O)NC1=O"}, {"compound_id": 3431073, "pref_name": "(S)-2-(3-(4-(AMINOMETHYL)PHENYL)IMIDAZO[1,2-B]PYRIDAZIN-6-YLAMINO)-3-METHYLBUTAN-1-OL", "inchikey": "AZMIJZCFTHJKGA-OAHLLOKOSA-N", "inchi": "InChI=1S/C18H23N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,9,11,19H2,1-2H3,(H,21,22)/t15-/m1/s1", "smiles": "CC(C)[C@@H](CO)Nc1ccc2ncc(c3ccc(CN)cc3)n2n1"}, {"compound_id": 3201766, "pref_name": "2-AMINO-6-CHLORO-4-PHENYLQUINOLINE-3-CARBONITRILE", "inchikey": "UBEKCEMXDFJEDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClN3/c17-11-6-7-14-12(8-11)15(10-4-2-1-3-5-10)13(9-18)16(19)20-14/h1-8H,(H2,19,20)", "smiles": "C1=CC=C(C=C1)C2=C(C(=NC3=C2C=C(C=C3)Cl)N)C#N"}, {"compound_id": 3258866, "pref_name": "ETHYL 3-(4-METHOXYPHENYL)-2-BUTENOATE", "inchikey": "CFNFDUJWLXMVHH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O3/c1-4-16-13(14)9-10(2)11-5-7-12(15-3)8-6-11/h5-9H,4H2,1-3H3", "smiles": "O=C(OCC)C=C(C1=CC=C(OC)C=C1)C"}, {"compound_id": 3238981, "pref_name": "DESCHLORACETYLMETOLACHLOR", "inchikey": "YXWIRQHVEQIJOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO/c1-5-12-8-6-7-10(2)13(12)14-11(3)9-15-4/h6-8,11,14H,5,9H2,1-4H3", "smiles": "CCc1cccc(C)c1NC(C)COC"}, {"compound_id": 3237084, "pref_name": "4-METHYLPENTYL METHACRYLATE", "inchikey": "TZCGFWIYMJNJIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-8(2)6-5-7-12-10(11)9(3)4/h8H,3,5-7H2,1-2,4H3", "smiles": "CC(C)CCCOC(=O)C(=C)C"}, {"compound_id": 3433990, "pref_name": "N'-TERT-BUTYL-N-(BUTYLDISULFANYL)-N'-(3,5-DIMETHYLBENZOYL)-3-METHOXY-2-METHYLBENZOHYDRAZIDE", "inchikey": "JGJMRVJALVKEJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O3S2/c1-9-10-14-32-33-28(25(30)22-12-11-13-23(31-8)20(22)4)27(26(5,6)7)24(29)21-16-18(2)15-19(3)17-21/h11-13,15-17H,9-10,14H2,1-8H3", "smiles": "CCCCSSN(N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)c2cccc(OC)c2C"}, {"compound_id": 3233701, "pref_name": "(3R-(3A,3A\u00c3\u0178,6A,7B,8AA))-OCTAHYDRO-3,6,8,8-TETRAMETHYL-1H-3A,7-METHANOAZULEN-6-", "inchikey": "AHZYNUWTBDLJHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-11-5-6-12-14(2,3)13-9-16(11,12)8-7-15(13,4)18-10-17/h10-13H,5-9H2,1-4H3/t11-,12+,13-,15-,16+/m1/s1", "smiles": "C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)OC=O"}, {"compound_id": 3235639, "pref_name": "BENZENESULFONIC ACID, DODECYL-, COMPD. WITH 1-BUTANAMINE (1:1)", "inchikey": "RMBGSBIZBRZJPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O3S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2-3-4-5/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-5H2,1H3", "smiles": "CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CCCCN"}, {"compound_id": 3197773, "pref_name": "N,N-DIISOPROPYL-P-TOLUIDINE", "inchikey": "YHAUWIDCXVQMPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N/c1-10(2)14(11(3)4)13-8-6-12(5)7-9-13/h6-11H,1-5H3", "smiles": "CC(C)N(C(C)C)c1ccc(C)cc1"}, {"compound_id": 3453508, "pref_name": "2-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-N-[4-(TRIFLUOROMETHYL)PHENYL]-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "KZAUOPVLQVFIFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10F4N4OS/c17-9-3-6-12-11(7-9)13(14(25)22-12)23-24-15(26)21-10-4-1-8(2-5-10)16(18,19)20/h1-7H,(H2,21,24,26)(H,22,23,25)", "smiles": "Fc1ccc2NC(=O)\\C(=N/NC(=S)Nc3ccc(cc3)C(F)(F)F)\\c2c1"}, {"compound_id": 3202071, "pref_name": "TETRADECANAL, 12-METHYL-", "inchikey": "LOSARDBKYQAFPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16/h14-15H,3-13H2,1-2H3", "smiles": "CCC(C)CCCCCCCCCCC=O"}, {"compound_id": 3197588, "pref_name": "C16-SAS", "inchikey": "QVERVCKBMFECAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O3S/c1-3-5-7-8-9-10-11-13-15-16(20(17,18)19)14-12-6-4-2/h16H,3-15H2,1-2H3,(H,17,18,19)", "smiles": "O=S(O)(=O)C(CCCCC)CCCCCCCCCC"}, {"compound_id": 3432837, "pref_name": "ETHYL 4-(4-HYDROXY-3-METHOXYPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE ", "inchikey": "OBKVSNVHPOIVLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O5/c1-4-22-14(19)12-8(2)16-15(20)17-13(12)9-5-6-10(18)11(7-9)21-3/h5-7,13,18H,4H2,1-3H3,(H2,16,17,20)", "smiles": "CCOC(=O)C1=C(C)NC(=O)NC1c2ccc(O)c(OC)c2"}, {"compound_id": 3460751, "pref_name": "N-[2-(2-CHLOROPHENYL)-4-OXOTHIAZOLIDIN-3-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "OPNNGWFJIBWWPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3O4S3/c1-30(26,27)22-18-16(12-7-3-5-9-14(12)29-18)17(25)21-23-15(24)10-28-19(23)11-6-2-4-8-13(11)20/h2,4,6,8,19,22H,3,5,7,9-10H2,1H3,(H,21,25)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(SCC3=O)c4ccccc4Cl"}, {"compound_id": 3444819, "pref_name": "5-(((4-BROMOPHENETHYL)(BUTYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "MKENESBIGFHWKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26BrNO2/c1-3-4-12-22(13-11-16-5-8-18(21)9-6-16)15-17-7-10-20(24-2)19(23)14-17/h5-10,14,23H,3-4,11-13,15H2,1-2H3", "smiles": "CCCCN(CCc1ccc(Br)cc1)Cc2ccc(OC)c(O)c2"}, {"compound_id": 3453242, "pref_name": "(Z)-2-PHENYL-1-(4-HYDROXYPHENYL)ETHENE", "inchikey": "QVLMUEOXQBUPAH-SREVYHEPSA-N", "inchi": "InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6-", "smiles": "Oc1ccc(\\C=C/c2ccccc2)cc1"}, {"compound_id": 3437563, "pref_name": "5-((4-(DIMETHYLAMINO)PHENYLAMINO)(HEPTAN-2-YL(4-PENTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "INJFMUAVDSEOMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H49N3O4/c1-8-10-12-14-25(3)37(24-27-18-16-26(17-19-27)15-13-11-9-2)31(30-32(38)40-34(4,5)41-33(30)39)35-28-20-22-29(23-21-28)36(6)7/h16-23,25,35H,8-15,24H2,1-7H3", "smiles": "CCCCCC(C)N(Cc1ccc(CCCCC)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3)N(C)C"}, {"compound_id": 3451185, "pref_name": "5-FLUORO-3-CHLORO-2-HYDROXYBENZALDEHYDE-D-GLYCINE", "inchikey": "ADVZJGGXUWNBNP-KGVSQERTSA-N", "inchi": "InChI=1S/C9H7ClFNO3/c10-7-2-6(11)1-5(9(7)15)3-12-4-8(13)14/h1-3,15H,4H2,(H,13,14)/b12-3+", "smiles": "OC(=O)C\\N=C\\c1cc(F)cc(Cl)c1O"}, {"compound_id": 3245620, "pref_name": "ATISINE", "inchikey": "KWVIBDAKHDJCNY-LHCLZMBSSA-N", "inchi": "InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1", "smiles": "C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)[C@H]6N(C2)CCO6"}, {"compound_id": 3245788, "pref_name": "3ALPHA,12BETA-DIHYDROXY-5ALPHA-CHOLAN-24-OIC ACID", "inchikey": "KXGVEGMKQFWNSR-DNZDVJRKSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H]([C@]12C)O)O"}, {"compound_id": 2127749, "pref_name": "PERIFOSINE", "inchikey": "SZFPYBIJACMNJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1"}, {"compound_id": 3460219, "pref_name": "(17Z)-1-ETHYL-1,4-DIHYDRO-7-METHYL-N'-(2-METHYL-5-(PROP-1-EN-2-YL)CYCLOHEX-2-ENYLIDENE)-4-OXO-1,8-NAPHTHYRIDINE-3-CARBOHYDRAZIDE", "inchikey": "FQGNQHXQLCUGSZ-CLCOLTQESA-N", "inchi": "InChI=1S/C22H26N4O2/c1-6-26-12-18(20(27)17-10-8-15(5)23-21(17)26)22(28)25-24-19-11-16(13(2)3)9-7-14(19)4/h7-8,10,12,16H,2,6,9,11H2,1,3-5H3,(H,25,28)/b24-19-", "smiles": "CCN1C=C(C(=O)N\\N=C/2\\CC(CC=C2C)C(=C)C)C(=O)c3ccc(C)nc13"}, {"compound_id": 3459687, "pref_name": "N-(4-CHLORO-2-(3-NITROPYRIDIN-2-YLTHIO)PHENYL)ACETAMIDE", "inchikey": "RYHXWGNHKDQIHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClN3O3S/c1-8(18)16-10-5-4-9(14)7-12(10)21-13-11(17(19)20)3-2-6-15-13/h2-7H,1H3,(H,16,18)", "smiles": "CC(=O)Nc1ccc(Cl)cc1Sc2ncccc2[N+](=O)[O-]"}, {"compound_id": 3259396, "pref_name": "1-METHYL-4-AMINO-PIPERIDINE", "inchikey": "ALOCUZOKRULSAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2/c1-8-4-2-6(7)3-5-8/h6H,2-5,7H2,1H3", "smiles": "C[NH+]1CCC([NH3+])CC1"}, {"compound_id": 3429140, "pref_name": "3-(CYCLOHEXYLAMINO)-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE ", "inchikey": "FMRHTPSNQQUHLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2/c22-17-15(13-10-19-14-9-5-4-8-12(13)14)16(18(23)21-17)20-11-6-2-1-3-7-11/h4-5,8-11,19H,1-3,6-7H2,(H2,20,21,22,23)", "smiles": "O=C1NC(=O)C(=C1NC2CCCCC2)c3c[nH]c4ccccc34"}, {"compound_id": 3248372, "pref_name": "2-((DIMETHYLAMINO)METHYL)PHENOL", "inchikey": "FUIQBJHUESBZNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-10(2)7-8-5-3-4-6-9(8)11/h3-6,11H,7H2,1-2H3", "smiles": "CN(C)Cc1c(O)cccc1"}, {"compound_id": 3208033, "pref_name": "NIFLUMIC ACID MET 9 -254", "inchikey": "TZRXLRFBKQFZJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F3N2O/c13-12(14,15)8-2-1-3-9(6-8)17-11-5-4-10(18)7-16-11/h1-7,18H,(H,16,17)", "smiles": "FC(F)(c1cc(Nc2ncc(O)cc2)ccc1)F"}, {"compound_id": 3438644, "pref_name": "N-(3-METHOXYPHENYL)-2-(4-OXOBENZO[D][1,2,3]TRIAZIN-3(4H)-YL)ACETAMIDE", "inchikey": "PHXSKHAJDQXLNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O3/c1-23-12-6-4-5-11(9-12)17-15(21)10-20-16(22)13-7-2-3-8-14(13)18-19-20/h2-9H,10H2,1H3,(H,17,21)", "smiles": "COc1cccc(NC(=O)CN2N=Nc3ccccc3C2=O)c1"}, {"compound_id": 3197778, "pref_name": "DIETHYL DECANEDIOATE", "inchikey": "ONKUXPIBXRRIDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3", "smiles": "CCOC(=O)CCCCCCCCC(=O)OCC"}, {"compound_id": 2323910, "pref_name": "MK-3168 C-11", "inchikey": "WRBFPGYDKJBYBI-LGNYVVAJSA-N", "inchi": "InChI=1S/C21H21ClN4OS/c1-25(2)20(27)17-10-16(17)13-4-6-14(7-5-13)19-21(26(3)12-24-19)28-18-9-8-15(22)11-23-18/h4-9,11-12,16-17H,10H2,1-3H3/t16-,17+/m1/s1/i3-1", "smiles": "CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn([11CH3])c2Sc2ccc(Cl)cn2)cc1"}, {"compound_id": 3448379, "pref_name": "THIOCYCLAM HYDROGEN OXALATE", "inchikey": "ICTQUFQQEYSGGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NS3.C2H2O4/c1-6(2)5-3-7-9-8-4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)C1CSSSC1.OC(=O)C(=O)O"}, {"compound_id": 3433951, "pref_name": "1-PHENYL-3-METHYL-5-(4-METHOXYPHENYLSULFONYL)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-5-YLMETHYL)ETHER", "inchikey": "MDQRLSSFGHRYQD-JFLMPSFJSA-N", "inchi": "InChI=1S/C24H21ClN4O4S/c1-17-22(15-27-33-16-18-8-13-23(25)26-14-18)24(29(28-17)19-6-4-3-5-7-19)34(30,31)21-11-9-20(32-2)10-12-21/h3-15H,16H2,1-2H3/b27-15+", "smiles": "COc1ccc(cc1)S(=O)(=O)c2c(\\C=N\\OCc3ccc(Cl)nc3)c(C)nn2c4ccccc4"}, {"compound_id": 3444240, "pref_name": "4,6-BIS(M-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL 2-NITROPHENYLCARBAMODITHIOATE", "inchikey": "MQIYOJBLWPKCJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N7O2S2/c1-15-7-5-9-17(13-15)25-21-28-22(26-18-10-6-8-16(2)14-18)30-23(29-21)35-24(34)27-19-11-3-4-12-20(19)31(32)33/h3-14H,1-2H3,(H,27,34)(H2,25,26,28,29,30)", "smiles": "Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc4ccccc4[N+](=O)[O-])n2)c1"}, {"compound_id": 3429229, "pref_name": "12-[2-(4-BENZYL-PIPERAZIN-1-YL)-ETHYL]-2,3-DIMETHOXY-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE", "inchikey": "ODDIQIDHCJJRSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H32N4O5/c1-38-27-14-22-23(15-28(27)39-2)32(37)36(13-12-34-8-10-35(11-9-34)19-21-6-4-3-5-7-21)31-24-16-29-30(41-20-40-29)17-26(24)33-18-25(22)31/h3-7,14-18H,8-13,19-20H2,1-2H3", "smiles": "COc1cc2C(=O)N(CCN3CCN(Cc4ccccc4)CC3)c5c(cnc6cc7OCOc7cc56)c2cc1OC"}, {"compound_id": 3452530, "pref_name": "3'-(4-CHLORO-PHENYL)-4'-(4-NITRO-PHENYL)-4'HSPIRO[ISOTHIOCHROMENE-3,5'-ISOXAZOL]-4(1H)-ONE", "inchikey": "AUYAUUMMBWPIBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15ClN2O4S/c24-17-9-5-15(6-10-17)21-20(14-7-11-18(12-8-14)26(28)29)23(30-25-21)22(27)19-4-2-1-3-16(19)13-31-23/h1-12,20H,13H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2C(=NOC23SCc4ccccc4C3=O)c5ccc(Cl)cc5"}, {"compound_id": 3226760, "pref_name": "N-GLYCYL-L-GLUTAMIC ACID", "inchikey": "IEFJWDNGDZAYNZ-BYPYZUCNSA-N", "inchi": "InChI=1/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)", "smiles": "O=C(O)CCC(NC(=O)CN)C(=O)O"}, {"compound_id": 3238488, "pref_name": "4-[[(2,3-DIHYDRO-2-METHYL-1H-INDOL-1-YL)IMINO]METHYL]-1-METHYLQUINOLINIUM CHLORIDE", "inchikey": "IXBUEUFJJCTIQA-UHFFFAOYSA-M", "inchi": "InChI=1/C20H20N3.ClH/c1-15-13-16-7-3-5-9-19(16)23(15)21-14-17-11-12-22(2)20-10-6-4-8-18(17)20;/h3-12,14-15H,13H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].N(=CC1=CC=[N+](C=2C=CC=CC12)C)N3C=4C=CC=CC4CC3C"}, {"compound_id": 3220965, "pref_name": "ARCTIOPICRINE", "inchikey": "VOOFFTMORIBISQ-DVQITXBONA-N", "inchi": "InChI=1/C19H26O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,12,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b11-5-,14-8+/t12?,15?,16-,17?/s2", "smiles": "C/C/1=CCC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(C)CO)C(=C)C(=O)O2)/CO"}, {"compound_id": 3217033, "pref_name": "DINITROOCTYLPHENOL", "inchikey": "DAMBYUVLKXLFHA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20N2O5/c1-2-3-4-5-8-11-14(15(18)19,16(20)21)12-9-6-7-10-13(12)17/h6-7,9-10,17H,2-5,8,11H2,1H3", "smiles": "O=[N+]([O-])C(C=1C=CC=CC1O)([N+](=O)[O-])CCCCCCC"}, {"compound_id": 3224762, "pref_name": "4-(4-AMINOPHENOXY)BENZENE-1,3-DIAMINE", "inchikey": "MCFXXLUSGLPRSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H,13-15H2", "smiles": "Nc1ccc(Oc2c(N)cc(N)cc2)cc1"}, {"compound_id": 3244257, "pref_name": "[S-(R*,S*)]-A-[2-(DIMETHYLAMINO)-1-METHYLETHYL]-A-PHENYLPHENETHYL ACETATE", "inchikey": "WPOZMXNNOJHTDY-UHFFFAOYSA-N", "inchi": "InChI=1/C21H27NO2/c1-17(16-22(3)4)21(24-18(2)23,20-13-9-6-10-14-20)15-19-11-7-5-8-12-19/h5-14,17H,15-16H2,1-4H3", "smiles": "O=C(OC(C=1C=CC=CC1)(CC=2C=CC=CC2)C(C)CN(C)C)C"}, {"compound_id": 3236709, "pref_name": "3-ETHOXY-N-PHENYL-P-TOLUIDINE", "inchikey": "YQTNJYSKTKWXIT-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17NO/c1-3-17-15-11-14(10-9-12(15)2)16-13-7-5-4-6-8-13/h4-11,16H,3H2,1-2H3", "smiles": "O(C1=CC(=CC=C1C)NC=2C=CC=CC2)CC"}, {"compound_id": 3257434, "pref_name": "ACETAMIDE, N-(5-CHLORO-2-HYDROXYPHENYL)-", "inchikey": "HGDAFIJKXCFHPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c1-5(11)10-7-4-6(9)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)", "smiles": "CC(=O)Nc1c(O)ccc(Cl)c1"}, {"compound_id": 3259144, "pref_name": "GLISINDAMIDE", "inchikey": "GBKGGLHRMGPFMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O5S/c29-22-21-9-5-4-6-18(21)16-28(22)24(31)25-15-14-17-10-12-20(13-11-17)34(32,33)27-23(30)26-19-7-2-1-3-8-19/h4-6,9-13,19H,1-3,7-8,14-16H2,(H,25,31)(H2,26,27,30)", "smiles": "O=C(NC1CCCCC1)N[S](=O)(=O)c2ccc(CCNC(=O)N3Cc4ccccc4C3=O)cc2"}, {"compound_id": 3204224, "pref_name": "XANOXIC ACID", "inchikey": "NYKPKXPWOWUPJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-9(2)21-11-4-6-15-13(8-11)16(18)12-7-10(17(19)20)3-5-14(12)22-15/h3-9H,1-2H3,(H,19,20)", "smiles": "CC(C)Oc1ccc2Oc3ccc(cc3C(=O)c2c1)C(O)=O"}, {"compound_id": 3219932, "pref_name": "3,3,3-TRIS(P-CHLOROPHENYL)PROPIONYL CHLORIDE", "inchikey": "FPBMIAQHNZESKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Cl4O/c22-17-7-1-14(2-8-17)21(13-20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2", "smiles": "ClC(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3206017, "pref_name": "PAPAVEROLINE", "inchikey": "MXQKCNCLQIHHJA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2", "smiles": "OC1=CC=C(C=C1O)CC2=NC=CC=3C=C(O)C(O)=CC32"}, {"compound_id": 3223607, "pref_name": "BARIUM 4-(1,1-DIMETHYLETHYL)BENZOATE", "inchikey": "TVGPWOZHNCQATG-UHFFFAOYSA-L", "inchi": "InChI=1/2C11H14O2.Ba/c2*1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h2*4-7H,1-3H3,(H,12,13);/q;;+2/p-2", "smiles": "[Ba+2].CC(C)(C)c1ccc(cc1)C(=O)[O-].CC(C)(C)c2ccc(cc2)C(=O)[O-]"}, {"compound_id": 3438291, "pref_name": "7-CHLORO-2,3-DIHYDRO-2-THIOXOPYRIMIDO[4,5-B]QUINOLIN-4(1H)-ONE", "inchikey": "NUYFVXSGVCZUAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6ClN3OS/c12-6-1-2-8-5(3-6)4-7-9(13-8)14-11(17)15-10(7)16/h1-4H,(H2,13,14,15,16,17)", "smiles": "Clc1ccc2nc3NC(=S)NC(=O)c3cc2c1"}, {"compound_id": 3431233, "pref_name": "5-BROMO-2-(4-(METHYLSULFONYL)PHENYL)-3-PHENYL-1H-INDOLE", "inchikey": "ZSGGGXOVUUUNHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16BrNO2S/c1-26(24,25)17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-13-16(22)9-12-19(18)23-21/h2-13,23H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2[nH]c3ccc(Br)cc3c2c4ccccc4"}, {"compound_id": 3434201, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(METHYLSULFINYL)-5-(2,2,2-TRICHLORO-1-(2-CHLOROETHOXY)ETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "RPEVQASCBSXLTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl6F3N4O2S/c1-32(30)12-10(6-26)28-29(13(12)27-14(15(20,21)22)31-3-2-17)11-8(18)4-7(5-9(11)19)16(23,24)25/h4-5,14,27H,2-3H2,1H3", "smiles": "C[S+]([O-])c1c(nn(c1NC(OCCCl)C(Cl)(Cl)Cl)c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N"}, {"compound_id": 3438381, "pref_name": "7-O-N-PENTYLISOXANTHOHUMOL", "inchikey": "CCAOSOWPKCTCNC-QFIPXVFZSA-N", "inchi": "InChI=1S/C26H32O5/c1-5-6-7-14-30-23-16-24(29-4)25-21(28)15-22(18-9-11-19(27)12-10-18)31-26(25)20(23)13-8-17(2)3/h8-12,16,22,27H,5-7,13-15H2,1-4H3/t22-/m0/s1", "smiles": "CCCCCOc1cc(OC)c2C(=O)C[C@H](Oc2c1CC=C(C)C)c3ccc(O)cc3"}, {"compound_id": 3430142, "pref_name": "FUMITREMORGIN", "inchikey": "DBEYVIGIPJSTOR-FHWLQOOXSA-N", "inchi": "InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1", "smiles": "COc1ccc2c3C[C@@H]4N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]5CCCN5C4=O"}, {"compound_id": 3223066, "pref_name": "BENZALDEHYDE, 3-ETHOXY-2-HYDROXY-", "inchikey": "OFQBYHLLIJGMNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-10)9(8)11/h3-6,11H,2H2,1H3", "smiles": "CCOc1cccc(C=O)c1O"}, {"compound_id": 3445136, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 3-METHYLBENZOATE", "inchikey": "XGBHAMRMVFYPBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO4/c1-12-5-4-6-13(11-12)18(22)23-10-9-19-16(20)14-7-2-3-8-15(14)17(19)21/h2-8,11H,9-10H2,1H3", "smiles": "Cc1cccc(c1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3434660, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DICHLOROBENZOYL)-2,2,4-TRIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "DXZHWKWOLWPQMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26Cl2N2O3/c1-13-17(7-8-19-18(13)12-23(5,6)30-19)20(28)26-27(22(2,3)4)21(29)14-9-15(24)11-16(25)10-14/h7-11H,12H2,1-6H3,(H,26,28)", "smiles": "Cc1c2CC(C)(C)Oc2ccc1C(=O)NN(C(=O)c3cc(Cl)cc(Cl)c3)C(C)(C)C"}, {"compound_id": 3253249, "pref_name": "BENZALDEHYDE, 2-HYDROXY-4-METHOXY-", "inchikey": "WZUODJNEIXSNEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3", "smiles": "COc1cc(O)c(C=O)cc1"}, {"compound_id": 3217385, "pref_name": "2-PROPENOIC ACID, ETHENYL ESTER", "inchikey": "BLCTWBJQROOONQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h3-4H,1-2H2", "smiles": "C=COC(=O)C=C"}, {"compound_id": 3216843, "pref_name": "7-OCTEN-2-OL, 8-(1H-INDOL-1-YL)-2,6-DIMETHYL-", "inchikey": "HAPNXLWNFLTTIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO/c1-15(7-6-12-18(2,3)20)10-13-19-14-11-16-8-4-5-9-17(16)19/h4-5,8-11,13-15,20H,6-7,12H2,1-3H3", "smiles": "CC(CCCC(C)(C)O)C=C1ccc2ccccc12"}, {"compound_id": 3236663, "pref_name": "4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZINE-1-ETHYL 2-AMINOBENZOATE", "inchikey": "LJCWCJMUWXDVKW-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22F3N3O2/c21-20(22,23)15-4-3-5-16(14-15)26-10-8-25(9-11-26)12-13-28-19(27)17-6-1-2-7-18(17)24/h1-7,14H,8-13,24H2", "smiles": "O=C(OCCN1CCN(C2=CC=CC(=C2)C(F)(F)F)CC1)C=3C=CC=CC3N"}, {"compound_id": 3213656, "pref_name": "4-CHLOROINDOLE", "inchikey": "SVLZRCRXNHITBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H", "smiles": "Clc1cccc2c1cc[nH]2"}, {"compound_id": 3261534, "pref_name": "3,6,9,12-TETRAOXAHEXACOSAN-1-OL", "inchikey": "OARYCGKAYBBHAM-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCOCCOCCOCCOCCO"}, {"compound_id": 3250946, "pref_name": "ENIPORIDE", "inchikey": "UADMBZFZZOBWBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O3S/c1-9-7-11(18-5-3-4-6-18)12(22(2,20)21)8-10(9)13(19)17-14(15)16/h3-8H,1-2H3,(H4,15,16,17,19)", "smiles": "Cc1cc(n2cccc2)c(cc1C(=O)N=C(N)N)[S](C)(=O)=O"}, {"compound_id": 3245720, "pref_name": "TETRAMETHYL ETHANE-1,1,2,2-TETRACARBOXYLATE", "inchikey": "YFBFTGJJUOXWIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O8/c1-15-7(11)5(8(12)16-2)6(9(13)17-3)10(14)18-4/h5-6H,1-4H3", "smiles": "COC(=O)C(C(C(=O)OC)C(=O)OC)C(=O)OC"}, {"compound_id": 3223883, "pref_name": "VINYL HYDROGEN SULPHATE", "inchikey": "VEWLDLAARDMXSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O4S/c1-2-6-7(3,4)5/h2H,1H2,(H,3,4,5)", "smiles": "OS(=O)(=O)OC=C"}, {"compound_id": 3455351, "pref_name": "2-CHLORO-N-(2,6-DIMETHYLPHENYL)-N-(1-(3-NITROPHENYL)VINYL)ACETAMIDE", "inchikey": "WOVUWXRNVCBYAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClN2O3/c1-12-6-4-7-13(2)18(12)20(17(22)11-19)14(3)15-8-5-9-16(10-15)21(23)24/h4-10H,3,11H2,1-2H3", "smiles": "Cc1cccc(C)c1N(C(=O)CCl)C(=C)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3451466, "pref_name": "4-(5-(1-HYDROXYCYCLOHEXYL)-4H-1,2,4-TRIAZOL-3-YL)PHENOL", "inchikey": "ZEXJAKAFBOCUFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O2/c18-11-6-4-10(5-7-11)12-15-13(17-16-12)14(19)8-2-1-3-9-14/h4-7,18-19H,1-3,8-9H2,(H,15,16,17)", "smiles": "Oc1ccc(cc1)c2nnc([nH]2)C3(O)CCCCC3"}, {"compound_id": 3201311, "pref_name": "1,3,5-BENZENETRIAMINE", "inchikey": "RPHKINMPYFJSCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3/c7-4-1-5(8)3-6(9)2-4/h1-3H,7-9H2", "smiles": "Nc1cc(N)cc(N)c1"}, {"compound_id": 3437175, "pref_name": "(2R,3R,4S,5R)-2-(6-(CHROMAN-4-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "ZYNGQOBUZLONDV-UVCRECLJSA-N", "inchi": "InChI=1S/C19H21N5O5/c25-7-13-15(26)16(27)19(29-13)24-9-22-14-17(20-8-21-18(14)24)23-11-5-6-28-12-4-2-1-3-10(11)12/h1-4,8-9,11,13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t11?,13-,15-,16-,19-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCOc5ccccc45)ncnc23"}, {"compound_id": 3429241, "pref_name": "(R)-2-(2-(2-METHYLPYRROLIDIN-1-YL)ETHYL)BENZOFURAN-5-CARBONITRILE ", "inchikey": "CMWZSTIEPYRONB-GFCCVEGCSA-N", "inchi": "InChI=1S/C16H18N2O/c1-12-3-2-7-18(12)8-6-15-10-14-9-13(11-17)4-5-16(14)19-15/h4-5,9-10,12H,2-3,6-8H2,1H3/t12-/m1/s1", "smiles": "C[C@@H]1CCCN1CCc2oc3ccc(cc3c2)C#N"}, {"compound_id": 3242723, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-DIAMINO-2,6-DIBROMO-4,8-DIHYDROXY-", "inchikey": "GKAYGVLBCJAHOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Br2N2O4/c15-3-1-5(19)7-9(11(3)17)14(22)8-6(20)2-4(16)12(18)10(8)13(7)21/h1-2,19-20H,17-18H2", "smiles": "Nc1c(Br)cc(O)c2c1C(=O)c1c(c(N)c(Br)cc1O)C2=O"}, {"compound_id": 3251092, "pref_name": "S-BENZOTHIAZOL-2-YL 2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)THIOACETATE", "inchikey": "COFDRZLHVALCDU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10N4O2S3/c1-19-17-10(8-6-20-12(14)15-8)11(18)22-13-16-7-4-2-3-5-9(7)21-13/h2-6H,1H3,(H2,14,15)", "smiles": "Nc1scc(n1)C(=NOC)C(=O)Sc2nc3ccccc3s2"}, {"compound_id": 3200364, "pref_name": "DIPOTASSIUM 4,4'-BIS[6-ANILINO-4-[BIS(2-HYDROXYETHYL)AMINO-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "CEFUNLRFHCXGOO-UHFFFAOYSA-L", "inchi": "InChI=1S/C40H44N12O10S2.2K/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2", "smiles": "[K+].[K+].OCCN(CCO)C1=NC(NC2=CC=CC=C2)=NC(NC2=CC=C(C=CC3=CC=C(NC4=NC(=NC(NC5=CC=CC=C5)=N4)N(CCO)CCO)C=C3S([O-])(=O)=O)C(=C2)S([O-])(=O)=O)=N1"}, {"compound_id": 3435566, "pref_name": "2-(4-ETHOXYPHENYL)-5-(5-(4-NITROPHENYL)FURAN-2-YL)-1,3,4-OXADIAZOLE", "inchikey": "RIQWEZPHHNFSPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O5/c1-2-26-16-9-5-14(6-10-16)19-21-22-20(28-19)18-12-11-17(27-18)13-3-7-15(8-4-13)23(24)25/h3-12H,2H2,1H3", "smiles": "CCOc1ccc(cc1)c2oc(nn2)c3oc(cc3)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3241498, "pref_name": "2-METHYL-5-METHOXYTHIAZOLE", "inchikey": "KNHWRHAKUZHDQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3", "smiles": "CC1=NC=C(S1)OC;COc1sc(C)nc1"}, {"compound_id": 3237067, "pref_name": "1-BUTYL-5-CARBOXYPENTYL 6-DECENOATE", "inchikey": "BAGORNXZZUTBGV-UHFFFAOYSA-N", "inchi": "InChI=1/C20H36O4/c1-3-5-7-8-9-10-11-17-20(23)24-18(14-6-4-2)15-12-13-16-19(21)22/h7-8,18H,3-6,9-17H2,1-2H3,(H,21,22)", "smiles": "O=C(O)CCCCC(OC(=O)CCCCC=CCCC)CCCC"}, {"compound_id": 3261942, "pref_name": "TALMETACIN", "inchikey": "XYRIRLDHOQSNLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20ClNO6/c1-15-21(14-24(30)34-27-20-6-4-3-5-19(20)26(32)35-27)22-13-18(33-2)11-12-23(22)29(15)25(31)16-7-9-17(28)10-8-16/h3-13,27H,14H2,1-2H3", "smiles": "COc1ccc2n(c(C)c(CC(=O)OC3OC(=O)c4ccccc34)c2c1)C(=O)c5ccc(Cl)cc5"}, {"compound_id": 3432809, "pref_name": "SID512463 ", "inchikey": "FUKRUPBHVFHBLV-TWJSWXTQSA-N", "inchi": "InChI=1S/C24H26N2O4/c1-15(23(29)17-9-5-3-6-10-17)25-19-13-22(28)20(14-21(19)27)26-16(2)24(30)18-11-7-4-8-12-18/h3-16,23-26,29-30H,1-2H3/t15-,16-,23-,24-/m0/s1", "smiles": "C[C@H](NC1=CC(=O)C(=CC1=O)N[C@@H](C)[C@H](O)c2ccccc2)[C@H](O)c3ccccc3"}, {"compound_id": 3449138, "pref_name": "1-(4-CHLOROPHENYL)-3-(5-(2-FLUOROPHENYLAMINO)-1,3,4-OXADIAZOL-2-YL)-6-METHYLPYRIDAZIN-4(1H)-ONE", "inchikey": "JPYXTCZKEXKSTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClFN5O2/c1-11-10-16(27)17(25-26(11)13-8-6-12(20)7-9-13)18-23-24-19(28-18)22-15-5-3-2-4-14(15)21/h2-10H,1H3,(H,22,24)", "smiles": "CC1=CC(=O)C(=NN1c2ccc(Cl)cc2)c3oc(Nc4ccccc4F)nn3"}, {"compound_id": 3213884, "pref_name": "2,5-DIFLUOROBENZOPHENONE", "inchikey": "HSCUAAMDKDZZKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F2O/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H", "smiles": "Fc1cc(C(=O)c2ccccc2)c(F)cc1"}, {"compound_id": 3431594, "pref_name": "4-(4-((4-TERT-BUTYLPHENYL)(HYDROXYIMINO)METHYL)PYRIMIDIN-2-YLAMINO)BENZONITRILE ", "inchikey": "JKLZJQZOTWXDSN-OOAXWGSJSA-N", "inchi": "InChI=1S/C22H21N5O/c1-22(2,3)17-8-6-16(7-9-17)20(27-28)19-12-13-24-21(26-19)25-18-10-4-15(14-23)5-11-18/h4-13,28H,1-3H3,(H,24,25,26)/b27-20-", "smiles": "CC(C)(C)c1ccc(cc1)\\C(=N\\O)\\c2ccnc(Nc3ccc(cc3)C#N)n2"}, {"compound_id": 3223935, "pref_name": "1-(2,2-DIETHOXYETHYL)-4-FLUOROBENZENE", "inchikey": "KHBPNUUPZGUYDW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17FO2/c1-3-14-12(15-4-2)9-10-5-7-11(13)8-6-10/h5-8,12H,3-4,9H2,1-2H3", "smiles": "FC1=CC=C(C=C1)CC(OCC)OCC"}, {"compound_id": 3214478, "pref_name": "1-(TERT-BUTYL)-7-METHYLNAPHTHALENE", "inchikey": "YSHYBCQVNBGVCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-11-8-9-12-6-5-7-14(13(12)10-11)15(2,3)4/h5-10H,1-4H3", "smiles": "Cc1cc2c(cccc2C(C)(C)C)cc1"}, {"compound_id": 3225898, "pref_name": "6,7-DIETHOXY-2-(PHENYLMETHYL)-1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "FJHLVFINFGYXGU-UHFFFAOYSA-N", "inchi": "InChI=1/C23H21NO4/c1-3-27-18-12-10-16-20-17(11-13-19(21(18)20)28-4-2)23(26)24(22(16)25)14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3", "smiles": "O=C1C2=CC=C(OCC)C=3C(OCC)=CC=C(C(=O)N1CC=4C=CC=CC4)C23"}, {"compound_id": 3430483, "pref_name": "TERPINOLENE", "inchikey": "MOYAFQVGZZPNRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3", "smiles": "CC(=C1CCC(=CC1)C)C"}, {"compound_id": 3196342, "pref_name": "C-PPC/T-PPC", "inchikey": "KPRUAZBLIREHPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO/c19-16-9-11-17(12-10-16,15-7-3-1-4-8-15)18-13-5-2-6-14-18/h1,3-4,7-8,16,19H,2,5-6,9-14H2", "smiles": "c1ccc(cc1)C1(CCC(CC1)O)N1CCCCC1"}, {"compound_id": 3447733, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-1-METHYL-N-PROPOXY-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "WIDJZFMGNDWUAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F3N3O3/c1-3-7-23-20-13(22)12-9-21(2)19-14(12)24-11-6-4-5-10(8-11)15(16,17)18/h4-6,8-9H,3,7H2,1-2H3,(H,20,22)", "smiles": "CCCONC(=O)c1cn(C)nc1Oc2cccc(c2)C(F)(F)F"}, {"compound_id": 2123768, "pref_name": "DROSPIRENONE", "inchikey": "METQSPRSQINEEU-HXCATZOESA-N", "inchi": "InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1", "smiles": "C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12"}, {"compound_id": 3254395, "pref_name": "METHYL GLYCYL-L-SERINATE", "inchikey": "IZKCPSKYPGYKRF-BYPYZUCNSA-N", "inchi": "InChI=1/C6H12N2O4/c1-12-6(11)4(3-9)8-5(10)2-7/h4,9H,2-3,7H2,1H3,(H,8,10)", "smiles": "O=C(OC)C(NC(=O)CN)CO"}, {"compound_id": 3456846, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-(1H-PYRROL-1-YL)BENZOIC ACID", "inchikey": "HWMRSTZHOPPCIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O5/c1-23-13-10-14(24-2)19-17(18-13)25-12-7-5-6-11(15(12)16(21)22)20-8-3-4-9-20/h3-10H,1-2H3,(H,21,22)", "smiles": "COc1cc(OC)nc(Oc2cccc(c2C(=O)O)n3cccc3)n1"}, {"compound_id": 3451064, "pref_name": "(1R,2S,5S,6R,7R,9S,10S,11S,12S,13E)-2,6,9,11-TETRAHYDROXY-13-(METHOXYIMINO)-1,5,10-TRIMETHYL-15-OXO-11-(PROPAN-2-YL)-8-OXATETRACYCLO[7.4.1.1^{7,10}.0^{2,7}]PENTADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "KAKRSEIFUVUIKQ-YGGSAZNGSA-N", "inchi": "InChI=1S/C26H36N2O9/c1-13(2)25(34)18(36-19(30)15-8-7-11-27-15)16(28-35-6)21(4)12-24(33)22(25,5)20(31)26(37-24)17(29)14(3)9-10-23(21,26)32/h7-8,11,13-14,17-18,27,29,32-34H,9-10,12H2,1-6H3/b28-16-/t14-,17+,18-,21+,22-,23-,24-,25+,26-/m0/s1", "smiles": "CO\\N=C/1\\[C@H](OC(=O)c2ccc[nH]2)[C@](O)(C(C)C)[C@@]3(C)C(=O)[C@]45O[C@@]3(O)C[C@@]1(C)[C@@]4(O)CC[C@H](C)[C@H]5O"}, {"compound_id": 3214882, "pref_name": "TEICHOMYCIN A2 FACTOR 1", "inchikey": "YMWQIYMUNZBOOV-DOZYEWNNSA-N", "inchi": "InChI=1S/C88H95Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h7-8,11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-6,9-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/b8-7-/t48-,57-,58-,59-,62+,63-,64+,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1", "smiles": "CCCCC/C=CCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2c3cc4cc2Oc5ccc(cc5Cl)[C@H]([C@H]6C(=O)N[C@H](c7cc(cc(c7-c8cc(ccc8O)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9c1cc(cc(c1)Oc1cc(ccc1O)[C@@H](C(=O)N[C@H](Cc1ccc(c(c1)Cl)O3)C(=O)N9)N)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)CO)O)O"}, {"compound_id": 3205378, "pref_name": "1,4-NAPHTHALENEDIAMINE", "inchikey": "OKBVMLGZPNDWJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,11-12H2", "smiles": "Nc1ccc(N)c2ccccc12"}, {"compound_id": 3238816, "pref_name": "EFIPLADIB", "inchikey": "HIZOPJQOPKRKFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H35Cl3N2O4S/c41-32-19-21-37-34(25-32)33(13-7-8-27-14-17-31(18-15-27)40(46)47)38(22-23-44-50(48,49)26-28-16-20-35(42)36(43)24-28)45(37)39(29-9-3-1-4-10-29)30-11-5-2-6-12-30/h1-6,9-12,14-21,24-25,39,44H,7-8,13,22-23,26H2,(H,46,47)", "smiles": "OC(=O)c1ccc(CCCc2c(CCN[S](=O)(=O)Cc3ccc(Cl)c(Cl)c3)n(C(c4ccccc4)c5ccccc5)c6ccc(Cl)cc26)cc1"}, {"compound_id": 3223263, "pref_name": "FENSULFOTHION", "inchikey": "XDNBJTQLKCIJBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3", "smiles": "CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O"}, {"compound_id": 3450696, "pref_name": "N'-(3,4,5-TRIMETHOXYBENZYLIDENE)-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "KYLFGOSIXCHZEL-MYKKPKGFSA-N", "inchi": "InChI=1S/C22H24N4O4/c1-28-19-8-13(9-20(29-2)21(19)30-3)11-24-26-22(27)17-10-15-14-6-4-5-7-16(14)25-18(15)12-23-17/h4-9,11,17,23,25H,10,12H2,1-3H3,(H,26,27)/b24-11-", "smiles": "COc1cc(\\C=N/NC(=O)C2Cc3c(CN2)[nH]c4ccccc34)cc(OC)c1OC"}, {"compound_id": 3256880, "pref_name": "N-CARBAMOYLMETHIONINE", "inchikey": "DEWDMTSMCKXBNP-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m0/s1", "smiles": "O=C(N)NC(C(=O)O)CCSC"}, 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"inchi": "InChI=1S/C10H4F17I/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2", "smiles": "C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CI"}, {"compound_id": 3213436, "pref_name": "2-HYDROXYETHYL HYDROGEN PHTHALATE", "inchikey": "NTINFTOOVNKGIU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O5/c11-5-6-15-10(14)8-4-2-1-3-7(8)9(12)13/h1-4,11H,5-6H2,(H,12,13)", "smiles": "O=C(O)C=1C=CC=CC1C(=O)OCCO"}, {"compound_id": 3433454, "pref_name": "(Z)-3-BENZYL-5-(3-(DIMETHYLAMINO)BENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "KONDROUPQMZSFW-UYRXBGFRSA-N", "inchi": "InChI=1S/C20H19NO2/c1-21(2)18-10-6-9-16(12-18)13-19-14-17(20(22)23-19)11-15-7-4-3-5-8-15/h3-10,12-14H,11H2,1-2H3/b19-13-", "smiles": "CN(C)c1cccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)c1"}, {"compound_id": 3231778, "pref_name": "2-[(1-OXOOCTADECYL)OXY]-1-[[(1-OXOOCTADECYL)OXY]METHYL]ETHYL OLEATE", "inchikey": "RBLADLVPSYELCA-IKPAITLHSA-N", "inchi": 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3437414, "pref_name": "2-(4-CHLOROPHENYLIMINO)-5-(3-NITROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "ROOZBDLCDRQRET-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H10ClN3O3S/c17-11-4-6-12(7-5-11)18-16-19-15(21)14(24-16)9-10-2-1-3-13(8-10)20(22)23/h1-9H,(H,18,19,21)/b14-9-", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\2/S\\C(=N\\c3ccc(Cl)cc3)\\NC2=O)c1"}, {"compound_id": 3259065, "pref_name": "1-PROPANESULFONIC ACID, 3-[[2-HYDROXY-1,1-BIS(HYDROXYMETHYL)ETHYL]AMINO]-", "inchikey": "YNLCVAQJIKOXER-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)", "smiles": "OCC(CO)(CO)NCCCS(=O)(=O)O"}, {"compound_id": 3198534, "pref_name": "2,3-DIHYDROXY-N-(2-HYDROXYETHYL)BENZAMIDE", "inchikey": "NPGHQBAAQRJMAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4/c11-5-4-10-9(14)6-2-1-3-7(12)8(6)13/h1-3,11-13H,4-5H2,(H,10,14)", "smiles": "OCCNC(=O)c1c(O)c(O)ccc1"}, {"compound_id": 2318798, "pref_name": "CARBENICILLIN PHENYL SODIUM", "inchikey": 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S-(4,6-DIMETHYL-2-PYRIMIDINYL) O,O-DIETHYL ESTER", "inchikey": "XAXZWQJVIDHWCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N2O2PS2/c1-5-13-15(16,14-6-2)17-10-11-8(3)7-9(4)12-10/h7H,5-6H2,1-4H3", "smiles": "CCO[P](=S)(OCC)Sc1nc(C)cc(C)n1"}, {"compound_id": 3446358, "pref_name": "3-OXOTETRADECANAL", "inchikey": "XLYLQUQHYUOPIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3", "smiles": "CCCCCCCCCCCC(=O)CC=O"}, {"compound_id": 3435515, "pref_name": "N'-TERT-BUTYL-N'-(4-CHLOROBENZOYL)-2-METHYLBENZOFURAN-4-CARBOHYDRAZIDE", "inchikey": "NNNIYBJGIVFYTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O3/c1-13-12-17-16(6-5-7-18(17)27-13)19(25)23-24(21(2,3)4)20(26)14-8-10-15(22)11-9-14/h5-12H,1-4H3,(H,23,25)", "smiles": "Cc1oc2cccc(C(=O)NN(C(=O)c3ccc(Cl)cc3)C(C)(C)C)c2c1"}, {"compound_id": 3429582, "pref_name": "4-CHLORO CHALCONE", "inchikey": "ABGIIXRNMHUKII-DHZHZOJOSA-N", "inchi": "InChI=1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccccc2)cc1"}, {"compound_id": 3212792, "pref_name": "1,4-DIOXANE", "inchikey": "RYHBNJHYFVUHQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2", "smiles": "C1COCCO1"}, {"compound_id": 3228081, "pref_name": "BENZONITRILE, 2-[2-[4-[2-(3-CYANOPHENYL)ETHENYL]PHENYL]ETHENYL]-", "inchikey": "JRVKAPLKKVWGKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2/c25-17-22-5-3-4-21(16-22)13-12-19-8-10-20(11-9-19)14-15-23-6-1-2-7-24(23)18-26/h1-16H/b13-12+,15-14+", "smiles": "N#Cc1cc(/C=C/c2ccc(/C=C/c3ccccc3C#N)cc2)ccc1"}, {"compound_id": 2320720, "pref_name": "IOFETAMINE HYDROCHLORIDE I 123", "inchikey": "AFLDFEASYWNJGX-FOHXBPHZSA-N", "inchi": "InChI=1S/C12H18IN.ClH/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11;/h4-7,9-10,14H,8H2,1-3H3;1H/i13-4;", "smiles": "CC(C)NC(C)Cc1ccc([123I])cc1.Cl"}, {"compound_id": 3203352, "pref_name": "3-CHLORO-4-HYDROXYBENZOATE", "inchikey": "QGNLHMKIGMZKJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)", "smiles": "OC(=O)c1cc(Cl)c(O)cc1"}, {"compound_id": 3218021, "pref_name": "PHENETHYL TIGLATE", "inchikey": "KVMWYGAYARXPOL-QDEBKDIKSA-N", "inchi": "InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+", "smiles": "CC=C(/C)C(=O)OCCc1ccccc1"}, {"compound_id": 3248457, "pref_name": "25,26-DIHYDROXYCHOLECALCIFEROL", "inchikey": "QOWCBCXATJITSI-OIEABDAFSA-N", "inchi": "InChI=1S/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11+", "smiles": "CC(CCCC(C)(O)CO)C1CCC2C(/CCCC12C)=C/C=C3CC(O)CCC3=C"}, {"compound_id": 3243630, "pref_name": "2-HYDROXYPROPYL ACETOACETATE", "inchikey": "RIHNJKJOVOCAGO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O4/c1-5(8)3-7(10)11-4-6(2)9/h6,9H,3-4H2,1-2H3", "smiles": "O=C(OCC(O)C)CC(=O)C"}, {"compound_id": 3235528, "pref_name": "2-BUTYL-2-OCTENAL", "inchikey": "LYGMPIZYNJGJKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3", "smiles": "CCCCCC=C(CCCC)C=O"}, {"compound_id": 3434927, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[3-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "AWBRTSDVBKAVMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F4IN2O3/c1-19(2,10-30-3)27-18(29)16-14(5-4-6-15(16)25)17(28)26-13-8-11(20(22,23)24)7-12(21)9-13/h4-9H,10H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2cc(F)cc(c2)C(F)(F)F"}, {"compound_id": 3256616, "pref_name": "TERT-BUTYL ETHYL 4-ETHYL-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "USGTYZQEEZQSHH-UHFFFAOYSA-N", "inchi": "InChI=1/C17H27NO4/c1-8-12-13(15(19)21-9-2)10(3)18-11(4)14(12)16(20)22-17(5,6)7/h12,18H,8-9H2,1-7H3", "smiles": "O=C(OCC)C1=C(NC(=C(C(=O)OC(C)(C)C)C1CC)C)C"}, {"compound_id": 3217666, "pref_name": "VINYL TRIFLUOROACETATE", "inchikey": "ZBGRMWIREQJHPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3F3O2/c1-2-9-3(8)4(5,6)7/h2H,1H2", "smiles": "FC(F)(F)C(=O)OC=C"}, {"compound_id": 2319779, "pref_name": "METHAQUALONE", "inchikey": "JEYCTXHKTXCGPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3", "smiles": "Cc1ccccc1-n1c(C)nc2ccccc2c1=O"}, {"compound_id": 3245374, "pref_name": "AETHUSANOL B", "inchikey": "YCXSBVALLBAGMY-JHHIBIJLSA-N", "inchi": "InChI=1S/C13H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h3-6,11-12,14H,2,13H2,1H3/b4-3+,6-5+,12-11+", "smiles": "CC/C=C/C=C/C#CC#C/C=C/CO"}, {"compound_id": 3201842, "pref_name": "C14 ALCOHOL, PREDOMINATELY LINEAR 22 EO", "inchikey": "HYCUAIPZPYJELB-UHFFFAOYSA-N", "inchi": "InChI=1S/C58H118O23/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-60-17-19-62-21-23-64-25-27-66-29-31-68-33-35-70-37-39-72-41-43-74-45-47-76-49-51-78-53-55-80-57-58-81-56-54-79-52-50-77-48-46-75-44-42-73-40-38-71-36-34-69-32-30-67-28-26-65-24-22-63-20-18-61-16-14-59/h59H,2-58H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3201725, "pref_name": "AFLATOXIN B1 EXO 8,9-EPOXIDE", "inchikey": "KHBXRZGALJGBPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3", "smiles": "COc1cc2c(C3C4C(O4)OC3O2)c2c1c1CCC(=O)c1c(=O)o2"}, {"compound_id": 3449411, "pref_name": "1,10-DIHYDRONOOTKATONE", "inchikey": "NMALGKNZYKRHCE-BDMBVICOSA-N", "inchi": "InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12-,13?,15+/m1/s1", "smiles": "C[C@@H]1CC(=O)CC2CC[C@H](C[C@@]12C)C(=C)C"}, {"compound_id": 2324149, "pref_name": "ALVOCIDIB", "inchikey": "BIIVYFLTOXDAOV-YVEFUNNKSA-N", "inchi": "InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1", "smiles": "CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1"}, {"compound_id": 3238204, "pref_name": "METHYLPARABEN", "inchikey": "LXCFILQKKLGQFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3", "smiles": "COC(=O)c1ccc(O)cc1"}, {"compound_id": 3439518, "pref_name": "N,N-DIMETHYL-2-(5-P-TOLYL-1H-1,2,4-TRIAZOL-3-YLTHIO)ETHANAMINE", "inchikey": "UKGXSWABIAROKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4S/c1-10-4-6-11(7-5-10)12-14-13(16-15-12)18-9-8-17(2)3/h4-7H,8-9H2,1-3H3,(H,14,15,16)", "smiles": "CN(C)CCSc1n[nH]c(n1)c2ccc(C)cc2"}, {"compound_id": 3196674, "pref_name": "12-OXOOCTADECANOIC ACID", "inchikey": "OFOWUDSDZLONKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)", "smiles": "CCCCCCC(=O)CCCCCCCCCCC(=O)O"}, {"compound_id": 3250521, "pref_name": "ETHYL [(4-METHYLPHENYL)SULPHONYL]CARBAMATE", "inchikey": "DFWQXANLGSXMKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12)", "smiles": "CCOC(=O)NS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3457497, "pref_name": "4,5-DIMETHOXY-2-(3-PHENYLPROPYL)BENZENE-1,3-DIOL", "inchikey": "WXLJGKYDDHEWRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O4/c1-20-15-11-14(18)13(16(19)17(15)21-2)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,18-19H,6,9-10H2,1-2H3", "smiles": "COc1cc(O)c(CCCc2ccccc2)c(O)c1OC"}, {"compound_id": 3445350, "pref_name": "2-BUTYL-5-CHLORO-3-(6-METHYL-BENZO[1,3]DIOXOL-5-YLMETHYL)-3H-IMIDAZOLE-4-CARBALDEHYDE", "inchikey": "AQNXJODAMGXRBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2O3/c1-3-4-5-16-19-17(18)13(9-21)20(16)8-12-7-15-14(6-11(12)2)22-10-23-15/h6-7,9H,3-5,8,10H2,1-2H3", "smiles": "CCCCc1nc(Cl)c(C=O)n1Cc2cc3OCOc3cc2C"}, {"compound_id": 3210944, "pref_name": "3-OXA-9-AZATRICYCLO[3.3.1.0~2,4~]NONAN-7-YL 3-HYDROXY-2-PHENYLPROPANOATE", "inchikey": "MOYZEMOPQDTDHA-YQYZCKNZSA-N", "inchi": "InChI=1S/C16H19NO4/c18-8-11(9-4-2-1-3-5-9)16(19)20-10-6-12-14-15(21-14)13(7-10)17-12/h1-5,10-15,17-18H,6-8H2/t10?,11-,12-,13+,14-,15+/m1/s1", "smiles": "OC[C@@H](C(=O)OC1C[C@H]2N[C@@H](C1)[C@@H]1O[C@H]21)c1ccccc1"}, {"compound_id": 3218742, "pref_name": "2,4-D 2-ETHYL-4-METHYLPENTYL ESTER", "inchikey": "FWXSAXJNSVIOLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22Cl2O3/c1-4-12(7-11(2)3)9-21-16(19)10-20-15-6-5-13(17)8-14(15)18/h5-6,8,11-12H,4,7,9-10H2,1-3H3", "smiles": "CCC(COC(=O)COC1=C(Cl)C=C(Cl)C=C1)CC(C)C;CCC(COC(=O)COc1ccc(Cl)cc1Cl)CC(C)C"}, {"compound_id": 3254050, "pref_name": "2-(4-CHLOROPHENYL)-2-OXOETHYL THIOCYANATE", "inchikey": "JSIQRJQKMVTGJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNOS/c10-8-3-1-7(2-4-8)9(12)5-13-6-11/h1-4H,5H2", "smiles": "Clc1ccc(cc1)C(=O)CSC#N"}, {"compound_id": 3204657, "pref_name": "N,N-DIMETHYLTHIOXANTHENE-9-PROPYLAMINE", "inchikey": "IUAFRBRSXNQBPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NS/c1-19(2)13-7-10-14-15-8-3-5-11-17(15)20-18-12-6-4-9-16(14)18/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3", "smiles": "CN(C)CCCC1c2ccccc2Sc2ccccc12"}, {"compound_id": 3426736, "pref_name": "NONYL GALLATE", "inchikey": "KSNJEADFLJNDCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O5/c1-2-3-4-5-6-7-8-9-21-16(20)12-10-13(17)15(19)14(18)11-12/h10-11,17-19H,2-9H2,1H3", "smiles": "CCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3219417, "pref_name": "DISODIUM 3-[[5-CHLORO-2-(PHENYLMETHOXY)PHENYL]AZO]-4-HYDROXY-5-[[(P-TOLYL)SULPHONYL]AMINO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "OHOXQHNWXQPWPZ-UHFFFAOYSA-L", "inchi": "InChI=1/C30H24ClN3O10S3.2Na/c1-18-7-10-22(11-8-18)45(36,37)34-25-16-23(46(38,39)40)13-20-14-27(47(41,42)43)29(30(35)28(20)25)33-32-24-15-21(31)9-12-26(24)44-17-19-5-3-2-4-6-19;;/h2-16,34-35H,17H2,1H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC(Cl)=CC=C3OCC=4C=CC=CC4)C(O)=C2C(=C1)NS(=O)(=O)C5=CC=C(C=C5)C)S(=O)(=O)[O-]"}, {"compound_id": 3226667, "pref_name": "CG 3509", "inchikey": "OXDSLXCNVMEMOC-QWRGUYRKSA-N", "inchi": "InChI=1S/C16H19N7O5/c17-13(25)11-2-1-3-23(11)15(27)10(4-8-6-18-7-19-8)20-14(26)9-5-12(24)22-16(28)21-9/h6-7,10-11H,1-5H2,(H2,17,25)(H,18,19)(H,20,26)(H,22,24,28)/t10-,11-/m0/s1", "smiles": "NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2[nH]cnc2)NC(=O)C3=CC(=O)NC(=O)N3"}, {"compound_id": 3222015, "pref_name": "BISMUTH(3+) NEODECANOATE", "inchikey": "FNYKAWJEEWSNEH-UHFFFAOYSA-K", "inchi": "InChI=1/3C10H20O2.Bi/c3*1-9(2,3)7-10(4,5)6-8(11)12;/h3*6-7H2,1-5H3,(H,11,12);/q;;;+3/p-3", "smiles": "CC(C)(C)CC(C)(C)CC(=O)O[Bi](OC(=O)CC(C)(C)CC(C)(C)C)OC(=O)CC(C)(C)CC(C)(C)C"}, {"compound_id": 3203971, "pref_name": "2-CHLORO-5-NITROPYRIMIDINE", "inchikey": "OFCBNMYNAHUDGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2ClN3O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H", "smiles": "[O-][N+](=O)c1cnc(Cl)nc1"}, {"compound_id": 3457554, "pref_name": "N1,N4-DIBENZYL-N1,N4-BIS(4-METHYLPHENYL)FUMARAMIDE", "inchikey": "QRVVNXVKGNVQBA-QURGRASLSA-N", "inchi": "InChI=1S/C32H30N2O2/c1-25-13-17-29(18-14-25)33(23-27-9-5-3-6-10-27)31(35)21-22-32(36)34(24-28-11-7-4-8-12-28)30-19-15-26(2)16-20-30/h3-22H,23-24H2,1-2H3/b22-21+", "smiles": "Cc1ccc(cc1)N(Cc2ccccc2)C(=O)\\C=C\\C(=O)N(Cc3ccccc3)c4ccc(C)cc4"}, {"compound_id": 3251203, "pref_name": "4-HEPTANOL", "inchikey": "YVBCULSIZWMTFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3", "smiles": "CCCC(O)CCC"}, {"compound_id": 3193741, "pref_name": "1,4-DIHYDRO-6-METHYLQUINOXALINE-2,3-DIONE", "inchikey": "HOHZZPCLZWZMOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O2/c1-5-2-3-6-7(4-5)11-9(13)8(12)10-6/h2-4H,1H3,(H,10,12)(H,11,13)", "smiles": "Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1"}, {"compound_id": 2124337, "pref_name": "IODAMIDE MEGLUMINE", "inchikey": "UYIPQECISAQMIU-WZTVWXICSA-N", "inchi": "InChI=1S/C12H11I3N2O4.C7H17NO5/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3246812, "pref_name": "2,2-DIETHYLPENT-4-ENENITRILE", "inchikey": "GBWKBEIKORAGLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N/c1-4-7-9(5-2,6-3)8-10/h4H,1,5-7H2,2-3H3", "smiles": "CCC(CC)(CC=C)C#N"}, {"compound_id": 2324021, "pref_name": "DOXYCYCLINE ANHYDROUS", "inchikey": "JBIWCJUYHHGXTC-AKNGSSGZSA-N", "inchi": 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"O=C1N2CCCCC(C2C3=C(N=CN(CN4CCOCC4)C3=O)N1c5ccccc5)N6CCCC6"}, {"compound_id": 3232397, "pref_name": "N-(2-HYDROXYPROPYL)DECAN-1-AMIDE", "inchikey": "YQSBEIIQKPQGCO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H27NO2/c1-3-4-5-6-7-8-9-10-13(16)14-11-12(2)15/h12,15H,3-11H2,1-2H3,(H,14,16)", "smiles": "O=C(NCC(O)C)CCCCCCCCC"}, {"compound_id": 3435111, "pref_name": "(S)-1-((10-BROMO-2,3,6-TRIMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "RNNBDAKCKQWNEE-QHCPKHFHSA-N", "inchi": "InChI=1S/C27H33BrN2O4/c1-6-29(7-2)27(31)23-9-8-12-30(23)16-22-18-11-10-17(32-3)13-19(18)20-14-24(33-4)25(34-5)15-21(20)26(22)28/h10-11,13-15,23H,6-9,12,16H2,1-5H3/t23-/m0/s1", "smiles": "CCN(CC)C(=O)[C@@H]1CCCN1Cc2c(Br)c3cc(OC)c(OC)cc3c4cc(OC)ccc24"}, {"compound_id": 3256371, "pref_name": "4-OXO-4-(2,4,6-TRIMETHOXYPHENYL)-2-BUTENOIC ACID", "inchikey": "JGSSWWVFPVCZCM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14O6/c1-17-8-6-10(18-2)13(11(7-8)19-3)9(14)4-5-12(15)16/h4-7H,1-3H3,(H,15,16)", "smiles": "O=C(O)C=CC(=O)C=1C(OC)=CC(OC)=CC1OC"}, {"compound_id": 3427822, "pref_name": "1,3-DIMETHYL-9-(3-(4-PHENYLPIPERAZIN-1-YL)PROPYL)PYRIMIDO[1,2-F]PURINE-2,4,8(1H,3H,9H)-TRIONE ", "inchikey": "KKAHSDTTXJNVBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N7O3/c1-25-20-19(21(32)26(2)23(25)33)30-12-9-18(31)29(22(30)24-20)11-6-10-27-13-15-28(16-14-27)17-7-4-3-5-8-17/h3-5,7-9,12H,6,10-11,13-16H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3N(CCCN4CCN(CC4)c5ccccc5)C(=O)C=Cn3c2C1=O"}, {"compound_id": 3211287, "pref_name": "MORPHOLINE, 4-(3-METHOXY-4-NITROPHENYL)-", "inchikey": "YMXOMWAFFGHJFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O4/c1-16-11-8-9(2-3-10(11)13(14)15)12-4-6-17-7-5-12/h2-3,8H,4-7H2,1H3", "smiles": "COc1c(ccc(c1)N1CCOCC1)[N+](=O)[O-]"}, {"compound_id": 3196117, "pref_name": "ELBANIZINE", "inchikey": "QMCHYTVPUAJEMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N5O2/c1-20-19-24(25(31(32)33)21(2)28-20)27-13-14-29-15-17-30(18-16-29)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19,26H,13-18H2,1-2H3,(H,27,28)", "smiles": "Cc1cc(NCCN2CCN(CC2)C(c3ccccc3)c4ccccc4)c(c(C)n1)[N+]([O-])=O"}, {"compound_id": 2319148, "pref_name": "AZD-5991", "inchikey": "KBQCEQAXHPIRTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)", "smiles": "Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13"}, {"compound_id": 3210963, "pref_name": "[S-(E)]-2-METHYL-5-(1-METHYLVINYL)CYCLOHEX-2-EN-1-ONE OXIME", "inchikey": "JOAADLZWSUDMHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO/c1-7(2)9-5-4-8(3)10(6-9)11-12/h4,9,12H,1,5-6H2,2-3H3", "smiles": "ON=C1C(=CCC(C(=C)C)C1)C"}, {"compound_id": 3215585, "pref_name": "N,N'-DIBUTYLSULPHAMIDE", "inchikey": "FLJVRWOWKXUFRB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H20N2O2S/c1-3-5-7-9-13(11,12)10-8-6-4-2/h9-10H,3-8H2,1-2H3", "smiles": "O=S(=O)(NCCCC)NCCCC"}, {"compound_id": 3122946, "pref_name": "OLITIGALTIN", "inchikey": "YGIDGBAHDZEYMT-MQFIMZJJSA-N", "inchi": "InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1", "smiles": "OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O"}, {"compound_id": 2324754, "pref_name": "HYDROXYNORKETAMINE, (2R,6R)", "inchikey": "CFBVGSWSOJBYGC-ZYHUDNBSSA-N", "inchi": "InChI=1S/C12H14ClNO2/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16/h1-2,4-5,10,15H,3,6-7,14H2/t10-,12-/m1/s1", "smiles": "N[C@@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O"}, {"compound_id": 3216571, "pref_name": "1-[4,4-BIS(4-FLUOROPHENYL)BUTYL]PIPERAZINE", "inchikey": "XMRZXPIHMZRNQC-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24F2N2/c21-18-7-3-16(4-8-18)20(17-5-9-19(22)10-6-17)2-1-13-24-14-11-23-12-15-24/h3-10,20,23H,1-2,11-15H2", "smiles": "FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)CCCN3CCNCC3"}, {"compound_id": 3458092, "pref_name": "2-(5-CHLORO-1-((DIETHYLAMINO)METHYL)-2-OXOINDOLIN-3-YLIDENE)-N-P-TOLYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "GXTXPEWXKZVWCT-LYBHJNIJSA-N", "inchi": "InChI=1S/C21H24ClN5OS/c1-4-26(5-2)13-27-18-11-8-15(22)12-17(18)19(20(27)28)24-25-21(29)23-16-9-6-14(3)7-10-16/h6-12H,4-5,13H2,1-3H3,(H2,23,25,29)/b24-19+", "smiles": "CCN(CC)CN1C(=O)\\C(=N\\NC(=S)Nc2ccc(C)cc2)\\c3cc(Cl)ccc13"}, {"compound_id": 3209082, "pref_name": "5-PHENYL-1H-TETRAZOLE", "inchikey": "MARUHZGHZWCEQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)", "smiles": "N1N=NN=C1C1=CC=CC=C1"}, {"compound_id": 3227117, "pref_name": "ISOPROPYL 1-CYCLOHEXENE-1-ACETATE", "inchikey": "LXDRIYLDFQGETL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-9(2)13-11(12)8-10-6-4-3-5-7-10/h6,9H,3-5,7-8H2,1-2H3", "smiles": "O=C(OC(C)C)CC1=CCCCC1"}, {"compound_id": 3432713, "pref_name": "3-(2-CHLORO-7-METHYLQUINOLIN-3-YL)-1-(5-IODOTHIOPHEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "FYSVAEWGJMYVEM-SNAWJCMRSA-N", "inchi": "InChI=1S/C17H11ClINOS/c1-10-2-3-11-9-12(17(18)20-13(11)8-10)4-5-14(21)15-6-7-16(19)22-15/h2-9H,1H3/b5-4+", "smiles": "Cc1ccc2cc(\\C=C\\C(=O)c3ccc(I)s3)c(Cl)nc2c1"}, {"compound_id": 3443049, "pref_name": "1-CYCLOPROPYL-6-FLUORO-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-N-(2-(3-NITROPHENYL)-4-OXOTHIAZOLIDIN-3-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "IRPWNSYYGYNVMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H31FN6O6S/c1-46-24-9-7-21(8-10-24)36-11-13-37(14-12-36)29-17-28-25(16-27(29)34)31(42)26(18-38(28)22-5-6-22)32(43)35-39-30(41)19-47-33(39)20-3-2-4-23(15-20)40(44)45/h2-4,7-10,15-18,22,33H,5-6,11-14,19H2,1H3,(H,35,43)", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)NN5C(SCC5=O)c6cccc(c6)[N+](=O)[O-])C(=O)c4cc3F)C7CC7"}, {"compound_id": 3250857, "pref_name": "HEPTACHLORONAPHTHALENE", "inchi": "InChI=1/C10HCl7/c11-3-1-2-4(7(14)6(3)13)8(15)10(17)9(16)5(2)12/h1H", "smiles": "ClC=1C=C2C(Cl)=C(Cl)C(Cl)=C(Cl)C2=C(Cl)C1Cl"}, {"compound_id": 3447774, "pref_name": "(4R,6AR,7S,10AS)-METHYL 4-ISOPROPYL-7,10A-DIMETHYL-2-OXO-4,6,6A,7,8,9,10,10A-OCTAHYDRO-2H-BENZO[F]ISOCHROMENE-7-CARBOXYLATE", "inchikey": "FCETVXGBHNPYHQ-QOJCHSLYSA-N", "inchi": "InChI=1S/C20H28O4/c1-12(2)17-13-7-8-15-19(3,14(13)11-16(21)24-17)9-6-10-20(15,4)18(22)23-5/h7,11-12,15,17H,6,8-10H2,1-5H3/t15-,17-,19-,20+/m1/s1", "smiles": "COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC=C3[C@H](OC(=O)C=C23)C(C)C"}, {"compound_id": 3434725, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(1-(3-FLUOROPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "NVXIHLDVZBHXAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClFN4O2S/c1-12(2)25-21(29)20(15-6-5-7-16(24)10-15)28(17-9-8-13(3)18(23)11-17)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3cccc(F)c3"}, {"compound_id": 3261957, "pref_name": "3,23-DIHYDROXY-29-METHOXY-29-OXOOLEAN-12-EN-28-OIC ACID (PHYTOLACCAGENIC ACID)", "inchikey": "YAGYBNOEVSEGSL-AVMVPFGMSA-N", "inchi": "InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21?,22-,23+,26-,27+,28+,29-,30-,31+/m1/s1", "smiles": "C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC"}, {"compound_id": 3254092, "pref_name": "ALUMINUM NITRATE 9H2O", "inchikey": "SWCIQHXIXUMHKA-UHFFFAOYSA-N", "inchi": "InChI=1S/Al.3NO3.9H2O/c;3*2-1(3)4;;;;;;;;;/h;;;;9*1H2/q+3;3*-1;;;;;;;;;", "smiles": "O.O.O.O.O.O.O.O.O.[Al+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O"}, {"compound_id": 3427105, "pref_name": "1H-INDOLE-3-CARBONITRILE ", "inchikey": "CHIFTAQVXHNVRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H", "smiles": "N#Cc1c[nH]c2ccccc12"}, {"compound_id": 3221460, "pref_name": "4-BUTYL-4'-METHOXYAZOXYBENZENE", "inchikey": "LWPWICQRCLMVST-VHEBQXMUSA-N", "inchi": "InChI=1S/C17H20N2O2/c1-3-4-5-14-6-10-16(11-7-14)19(20)18-15-8-12-17(21-2)13-9-15/h6-13H,3-5H2,1-2H3/b19-18+", "smiles": "CCCCc1ccc(cc1)[N+](=O)[N-]c1ccc(OC)cc1"}, {"compound_id": 3223710, "pref_name": "STA-14DC", "inchikey": "QQDNWFHFSCIGAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H40O7S/c27-25(28)13-9-4-2-1-3-7-11-20-15-16-21(12-8-5-6-10-14-26(29)30)24-19-22(34(31,32)33)17-18-23(20)24/h17-21H,1-16H2,(H,27,28)(H,29,30)(H,31,32,33)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCCCC(=O)O)CCCCCCC(=O)O"}, {"compound_id": 3220204, "pref_name": "1,5-ANHYDRO-2-DEOXY-D-LYXO-HEX-1-ENITOL", "inchikey": "YVECGMZCTULTIS-HSUXUTPPSA-N", "inchi": "InChI=1/C6H10O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,4-9H,3H2", "smiles": "OC[C@H]1OC=C[C@@H](O)[C@H]1O"}, {"compound_id": 2124246, "pref_name": "IDARUBICIN HYDROCHLORIDE", "inchikey": "JVHPTYWUBOQMBP-RVFAQHLVSA-N", "inchi": "InChI=1S/C26H27NO9.ClH/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31;/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3;1H/t10-,15-,16-,17-,21+,26-;/m0./s1", "smiles": "CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.Cl"}, {"compound_id": 3458342, "pref_name": "4-(BENZO[C][1,2,5]OXADIAZOL-5-YLMETHOXY)-3-METHYLBENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "CMIBWCCRWSUGLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O5/c1-9-15-13(3-2-4-14(15)23-16(9)17(20)21)22-8-10-5-6-11-12(7-10)19-24-18-11/h2-7H,8H2,1H3,(H,20,21)", "smiles": "Cc1c(oc2cccc(OCc3ccc4nonc4c3)c12)C(=O)O"}, {"compound_id": 3248688, "pref_name": "2-[[4-[BIS[2-(1-OXOPROPOXY)ETHYL]AMINO]-2-CHLOROPHENYL]AZO]-5-NITROBENZONITRILE", "inchikey": "WJYMHQGRBUEXPP-UHFFFAOYSA-N", "inchi": "InChI=1/C23H24ClN5O6/c1-3-22(30)34-11-9-28(10-12-35-23(31)4-2)17-5-8-21(19(24)14-17)27-26-20-7-6-18(29(32)33)13-16(20)15-25/h5-8,13-14H,3-4,9-12H2,1-2H3", "smiles": "N#CC1=CC(=CC=C1N=NC2=CC=C(C=C2Cl)N(CCOC(=O)CC)CCOC(=O)CC)[N+](=O)[O-]"}, {"compound_id": 3428053, "pref_name": "[4-(2-AMINO-5-METHOXY-PHENYLCARBAMOYL)-BENZYL]-CARBAMIC ACID PYRIDIN-3-YLMETHYL ESTER ", "inchikey": "LFUVFFDTTGHLMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O4/c1-29-18-8-9-19(23)20(11-18)26-21(27)17-6-4-15(5-7-17)13-25-22(28)30-14-16-3-2-10-24-12-16/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)", "smiles": "COc1ccc(N)c(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1"}, {"compound_id": 3458822, "pref_name": "(E)-2-HYDROXY-N'-(3-METHOXYBENZYLIDENE)-4-METHYLBENZOHYDRAZIDE", "inchikey": "ADOIJIATRKLVRO-LICLKQGHSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-11-6-7-14(15(19)8-11)16(20)18-17-10-12-4-3-5-13(9-12)21-2/h3-10,19H,1-2H3,(H,18,20)/b17-10+", "smiles": "COc1cccc(\\C=N\\NC(=O)c2ccc(C)cc2O)c1"}, {"compound_id": 3200540, "pref_name": "1,3-ISOBENZOFURANDIONE, 4-METHYL-", "inchikey": "TWWAWPHAOPTQEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4H,1H3", "smiles": "Cc1c2C(=O)OC(=O)c2ccc1"}, {"compound_id": 2126371, "pref_name": "CYTOCHLOR", "inchikey": "NGGRGTWYSXYVDK-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1", "smiles": "Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl"}, {"compound_id": 3456835, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-METHOXYBENZOIC ACID", "inchikey": "SOHDJKLQVRKHRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O6/c1-19-8-5-4-6-9(12(8)13(17)18)22-14-15-10(20-2)7-11(16-14)21-3/h4-7H,1-3H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2cccc(OC)c2C(=O)O)n1"}, {"compound_id": 2123013, "pref_name": "AMPHETAMINE SULFATE", "inchikey": "SOFQDLYSFOWTJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N.H2O4S/c1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2-6,8H,7,10H2,1H3;(H2,1,2,3,4)", "smiles": "CC(N)Cc1ccccc1.O=S(=O)(O)O"}, {"compound_id": 3456654, "pref_name": "(E/Z)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(3-METHYLISOTHIAZOL-5-YL)METHANONE O-METHYL OXIME", "inchikey": "BJVINCLCPHCMBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O2S/c1-14-9-10-15(2)19(11-14)25-13-17-7-5-6-8-18(17)21(22-24-4)20-12-16(3)23-26-20/h5-12H,13H2,1-4H3", "smiles": "CO\\N=C(\\c1cc(C)ns1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3246271, "pref_name": "5-HYDROXYOMEPRAZOLE", "inchikey": "CMZHQFXXAAIBKE-VWLOTQADSA-N", "inchi": "InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)/t25-/m0/s1", "smiles": "Cc1c(C[S@](=O)c2nc3ccc(cc3[nH]2)OC)ncc(CO)c1OC"}, {"compound_id": 3218607, "pref_name": "1-METHYLANTHRAQUINONE", "inchikey": "RBGUKBSLNOTVCD-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10O2/c1-9-5-4-8-12-13(9)15(17)11-7-3-2-6-10(11)14(12)16/h2-8H,1H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C1=CC=CC3C"}, {"compound_id": 3232683, "pref_name": "3-NITROBENZALDEHYDE", "inchikey": "ZETIVVHRRQLWFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H", "smiles": "[O-][N+](=O)c1cccc(C=O)c1"}, {"compound_id": 3459081, "pref_name": "4-{[(2-CHLORO-6-FLUOROPHENYL)METHYLENE]AMINO}-5-[4-(METHYLSULFONYL)BENZYL]-2,4-DIHYDRO-3H-[1,2,4]-TRIAZOLE-3-THIONE", "inchikey": "RXWTZUMHYBZLRV-KEBDBYFISA-N", "inchi": "InChI=1S/C17H14ClFN4O2S2/c1-27(24,25)12-7-5-11(6-8-12)9-16-21-22-17(26)23(16)20-10-13-14(18)3-2-4-15(13)19/h2-8,10H,9H2,1H3,(H,22,26)/b20-10+", "smiles": "CS(=O)(=O)c1ccc(CC2=NNC(=S)N2\\N=C\\c3c(F)cccc3Cl)cc1"}, {"compound_id": 3460241, "pref_name": "2-BUTYL-1-[[(1H-TETRAZOLE-5-YL)BIPHENYL-4-YL]METHYL)]-NPROPYL-1H-BENZIMIDAZOL-5-AMINE", "inchikey": "WZXKBBDGCOBNEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31N7/c1-3-5-10-27-30-25-18-22(29-17-4-2)15-16-26(25)35(27)19-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28-31-33-34-32-28/h6-9,11-16,18,29H,3-5,10,17,19H2,1-2H3,(H,31,32,33,34)", "smiles": "CCCCc1nc2cc(NCCC)ccc2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3221039, "pref_name": "8,9,10-TRINORBORN-5-ENE-2,3-DICARBOXYLIC ACID", "inchikey": "NIDNOXCRFUCAKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)", "smiles": "O=C(O)C1C2C=CC(C2)C1C(=O)O"}, {"compound_id": 3439167, "pref_name": "N-[2-(4-CHLORO-PHENYL)-5-BENZYLIDENE-4-OXO-THIAZOLIDIN-3YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "RYLQDAJNCFVOGY-XHPQRKPJSA-N", "inchi": "InChI=1S/C29H21ClN2O2S/c30-25-17-15-24(16-18-25)29-32(28(34)26(35-29)19-20-7-3-1-4-8-20)31-27(33)23-13-11-22(12-14-23)21-9-5-2-6-10-21/h1-19,29H,(H,31,33)/b26-19-", "smiles": "Clc1ccc(cc1)C2S\\C(=C/c3ccccc3)\\C(=O)N2NC(=O)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3234519, "pref_name": "AMINES, TALLOW, 5+5 EO (R=H)", "inchikey": "IDUORIHIPQGGGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43NO10/c22-3-7-26-11-15-30-19-17-28-13-9-24-5-1-21-2-6-25-10-14-29-18-20-31-16-12-27-8-4-23/h21-23H,1-20H2", "smiles": "OCCOCCOCCOCCOCCNCCOCCOCCOCCOCCO"}, {"compound_id": 3454696, "pref_name": "N-(1-(4-CHLOROPHENYL)PROPAN-2-YL)-2-CYANO-3,3-DIMETHYLBUTANAMIDE", "inchikey": "KBBUHVAFLHHTIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN2O/c1-11(9-12-5-7-13(17)8-6-12)19-15(20)14(10-18)16(2,3)4/h5-8,11,14H,9H2,1-4H3,(H,19,20)", "smiles": "CC(Cc1ccc(Cl)cc1)NC(=O)C(C#N)C(C)(C)C"}, {"compound_id": 3259607, "pref_name": "CYCLOHEXYL VALERATE", "inchikey": "YLCHTSSXNSNXSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h10H,2-9H2,1H3", "smiles": "CCCCC(=O)OC1CCCCC1"}, {"compound_id": 3427993, "pref_name": "3'-AMINO-DEOXYCOMBRETASTATIN A-4 ", "inchikey": "QSAMWSFELUCKOA-WAYWQWQTSA-N", "inchi": "InChI=1S/C18H21NO4/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11H,19H2,1-4H3/b6-5-", "smiles": "COc1ccc(\\C=C/c2cc(OC)c(OC)c(OC)c2)cc1N"}, {"compound_id": 3437874, "pref_name": "6-(4-FLUOROBENZYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "NOIFHVYPUSDIDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11FN4O/c17-12-6-4-11(5-7-12)9-22-15-3-1-2-14-13(15)8-18-16-19-10-20-21(14)16/h1-8,10H,9H2", "smiles": "Fc1ccc(COc2cccc3c2cnc4ncnn34)cc1"}, {"compound_id": 3446275, "pref_name": "3-(3-CHLOROPHENYL)-1-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZIN-2(4H)-YL)PHENYL)PROP-2-EN-1-ONE", "inchikey": "OFNSYMJDPYUFJN-XNTDXEJSSA-N", "inchi": "InChI=1S/C26H20ClN3O3S/c1-17-26-25(22-8-3-4-9-24(22)34(32,33)29(26)2)28-30(17)21-13-11-19(12-14-21)23(31)15-10-18-6-5-7-20(27)16-18/h3-16H,1-2H3/b15-10+", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)C(=O)\\C=C\\c5cccc(Cl)c5"}, {"compound_id": 3257215, "pref_name": "1-[2-(METHACRYLOYLOXY)-1-METHYLETHYL] HYDROGEN SULPHOPHTHALATE", "inchikey": "WYCPESNTKVDAFE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16O9S/c1-8(2)14(18)23-7-9(3)24-15(19)10-5-4-6-11(25(20,21)22)12(10)13(16)17/h4-6,9H,1,7H2,2-3H3,(H,16,17)(H,20,21,22)", "smiles": "O=C(O)C=1C(=CC=CC1S(=O)(=O)O)C(=O)OC(C)COC(=O)C(=C)C"}, {"compound_id": 3228769, "pref_name": "SODIUM 3-[[3-[[(2,4-DIMETHYLPHENYL)AMINO]CARBONYL]-2-HYDROXY-1-NAPHTHYL]AZO]-4-HYDROXYBENZENESULPHONATE", "inchikey": "LKSHJHJGLORTGD-UHFFFAOYSA-M", "inchi": "InChI=1/C25H21N3O6S.Na/c1-14-7-9-20(15(2)11-14)26-25(31)19-12-16-5-3-4-6-18(16)23(24(19)30)28-27-21-13-17(35(32,33)34)8-10-22(21)29;/h3-13,29-30H,1-2H3,(H,26,31)(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=C(C=C1C)C)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4O)S(=O)(=O)[O-])=C2O"}, {"compound_id": 3226884, "pref_name": "2',(2')'-DIBENZYLIDENEOXALOHYDRAZIDE", "inchikey": "GTIBACHAUHDNPH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14N4O2/c21-15(19-17-11-13-7-3-1-4-8-13)16(22)20-18-12-14-9-5-2-6-10-14/h1-12H,(H,19,21)(H,20,22)", "smiles": "O=C(NN=CC=1C=CC=CC1)C(=O)NN=CC=2C=CC=CC2"}, {"compound_id": 3430530, "pref_name": "3,5-DIMETHOXYBENZOIC ACID", "inchikey": "IWPZKOJSYQZABD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)", "smiles": "COc1cc(OC)cc(c1)C(=O)O"}, {"compound_id": 3245611, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-[(3-AMINOBENZOYL)AMINO]-5-HYDROXY-", "inchikey": "MLHWJIBYLDMVLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O8S2/c18-11-3-1-2-9(4-11)17(21)19-14-7-12(28(22,23)24)5-10-6-13(29(25,26)27)8-15(20)16(10)14/h1-8,20H,18H2,(H,19,21)(H,22,23,24)(H,25,26,27)", "smiles": "Nc1cc(ccc1)C(=O)Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3229678, "pref_name": "5-METHOXY-4-METHYL-2-[[4-NITRO-2-(PHENYLSULPHONYL)PHENYL]AZO]BENZENEDIAZONIUM HYDROGEN SULPHATE", "inchikey": "QQYUAESMTJXEPV-UHFFFAOYSA-M", "inchi": "InChI=1/C20H16N5O5S.H2O4S.H2/c1-13-10-18(17(22-21)12-19(13)30-2)24-23-16-9-8-14(25(26)27)11-20(16)31(28,29)15-6-4-3-5-7-15;1-5(2,3)4;/h3-12H,1-2H3;(H2,1,2,3,4);1H/q+1;;+1/p-2", "smiles": "[H+].N#[N+]C=1C=C(OC)C(=CC1N=NC2=CC=C(C=C2S(=O)(=O)C=3C=CC=CC3)[N+](=O)[O-])C.O=S(=O)([O-])[O-]"}, {"compound_id": 3453403, "pref_name": "ISOPROPYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)ACETATE", "inchikey": "POKWZZAFRUITOU-JXMROGBWSA-N", "inchi": "InChI=1S/C17H23NO3/c1-12(2)15-8-5-14(6-9-15)7-10-16(19)18-11-17(20)21-13(3)4/h5-10,12-13H,11H2,1-4H3,(H,18,19)/b10-7+", "smiles": "CC(C)OC(=O)CNC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3236640, "pref_name": "TRANS-6-METHYLCYCLOHEX-3-ENE-1-CARBOXYLIC ACID", "inchikey": "UTEIUSUWIZICDO-RNFRBKRXSA-N", "inchi": "InChI=1/C8H12O2/c1-6-4-2-3-5-7(6)8(9)10/h2-3,6-7H,4-5H2,1H3,(H,9,10)", "smiles": "O=C(O)C1CC=CCC1C"}, {"compound_id": 3215434, "pref_name": "BENZOFURAN-3,6,7-TRIOL TRIACETATE", "inchikey": "YHHAGKFFIBSYDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12O7/c1-7(15)19-11-5-4-10-12(20-8(2)16)6-18-13(10)14(11)21-9(3)17/h4-6H,1-3H3", "smiles": "O=C(OC1=COC=2C(OC(=O)C)=C(OC(=O)C)C=CC12)C"}, {"compound_id": 3241583, "pref_name": "ETHANEDIOYL DICHLORIDE", "inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Cl2O2/c3-1(5)2(4)6", "smiles": "ClC(=O)C(Cl)=O"}, {"compound_id": 3443705, "pref_name": "3-(2-(DIPHENYLAMINO)ETHOXY)PHENOL", "inchikey": "ILZJWCVTMAUCEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO2/c22-19-12-7-13-20(16-19)23-15-14-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,22H,14-15H2", "smiles": "Oc1cccc(OCCN(c2ccccc2)c3ccccc3)c1"}, {"compound_id": 3428610, "pref_name": "3,4-BIS-(3,4-DIMETHOXY-PHENYL)-FURAN-2,5-DIONE ", "inchikey": "BVBPNZGHDANZJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O7/c1-23-13-7-5-11(9-15(13)25-3)17-18(20(22)27-19(17)21)12-6-8-14(24-2)16(10-12)26-4/h5-10H,1-4H3", "smiles": "COc1ccc(cc1OC)C2=C(C(=O)OC2=O)c3ccc(OC)c(OC)c3"}, {"compound_id": 3250140, "pref_name": "1-(CHLORO-2-NORBORNYL)-3,3-DIMETHYLUREA", "inchikey": "WRRCZYDOIRAQEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17ClN2O/c1-13(2)10(14)12-9-5-6-3-7(9)4-8(6)11/h6-9H,3-5H2,1-2H3,(H,12,14)", "smiles": "CN(C)C(=O)NC1CC2CC1CC2Cl"}, {"compound_id": 3213043, "pref_name": ".BETA.-ALANINE, N-(3-METHOXY-3-OXOPROPYL)-N-PHENYL-, METHYL ESTER", "inchikey": "NQMXUYSFHRWLLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO4/c1-18-13(16)8-10-15(11-9-14(17)19-2)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3", "smiles": "COC(=O)CCN(CCC(=O)OC)c1ccccc1"}, {"compound_id": 3427712, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1-SEC-BUTYL-3-BUTYL-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "HZRZZXFVGPKWLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N7O/c1-4-6-11-22-27-31(17(3)5-2)24(32)30(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)23-25-28-29-26-23/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H,25,26,28,29)", "smiles": "CCCCC1=NN(C(C)CC)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3203724, "pref_name": "ACETAMIDE, N-[5-[BIS(2-HYDROXYETHYL)AMINO]-2-[(5-NITRO-2,1-BENZISOTHIAZOL-3-YL)AZO]PHENYL]-", "inchikey": "JGQCLEVYGZXEAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N6O5S/c1-12(28)20-18-11-13(24(6-8-26)7-9-27)2-5-17(18)21-22-19-15-10-14(25(29)30)3-4-16(15)23-31-19/h2-5,10-11,26-27H,6-9H2,1H3,(H,20,28)/b22-21+", "smiles": "CC(=O)Nc1cc(ccc1N=Nc1c2cc(ccc2ns1)[N+](=O)[O-])N(CCO)CCO"}, {"compound_id": 3244754, "pref_name": "TRIBUFOS", "inchikey": "ZOKXUAHZSKEQSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3", "smiles": "CCCCSP(=O)(SCCCC)SCCCC"}, {"compound_id": 2320935, "pref_name": "PREDNYLIDENE", "inchikey": "WSVOMANDJDYYEY-CWNVBEKCSA-N", "inchi": "InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1", "smiles": "C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO"}, {"compound_id": 3211958, "pref_name": "5-CHLORO-2-[2-[4-[(2-HYDROXYETHYL)METHYLAMINO]PHENYL]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM CHLORIDE", "inchikey": "XOUITCWYQKMKNU-UHFFFAOYSA-M", "inchi": "InChI=1/C22H26ClN2O.ClH/c1-22(2)19-15-17(23)8-11-20(19)25(4)21(22)12-7-16-5-9-18(10-6-16)24(3)13-14-26;/h5-12,15,26H,13-14H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC=1C=CC2=C(C1)C(C(C=CC3=CC=C(C=C3)N(C)CCO)=[N+]2C)(C)C"}, {"compound_id": 3430770, "pref_name": "4-(4-ETHOXYPHENYL)-3-(4-ETHOXYPHENYLAMINO)-1,2,4-THIADIAZOL-5(4H)-ONE", "inchikey": "ZZLISQCDIGFOBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3S/c1-3-23-15-9-5-13(6-10-15)19-17-20-25-18(22)21(17)14-7-11-16(12-8-14)24-4-2/h5-12H,3-4H2,1-2H3,(H,19,20)", "smiles": "CCOc1ccc(NC2=NSC(=O)N2c3ccc(OCC)cc3)cc1"}, {"compound_id": 3225585, "pref_name": "METHYL PHENYL TEREPHTHALATE", "inchikey": "BDVAPCAHRXXXOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O4/c1-18-14(16)11-7-9-12(10-8-11)15(17)19-13-5-3-2-4-6-13/h2-10H,1H3", "smiles": "COC(=O)c1ccc(cc1)C(=O)Oc1ccccc1"}, {"compound_id": 3219245, "pref_name": "1-BROMO-3-CHLOROPROPANE", "inchikey": "MFESCIUQSIBMSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2", "smiles": "ClCCCBr"}, {"compound_id": 3250533, "pref_name": "BIS(4-HYDROXYPHENYL)PHENYLMETHANE", "inchikey": "RSSGMIIGVQRGDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O2/c20-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(21)13-9-16/h1-13,19-21H", "smiles": "Oc1ccc(cc1)C(c1ccccc1)c1ccc(O)cc1"}, {"compound_id": 3229779, "pref_name": "BENZOYL CHLORIDE, 4-HEPTYL-", "inchikey": "WHTFLTOKFXTJGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19ClO/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3", "smiles": "CCCCCCCc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3444947, "pref_name": "4,6-BIS(4-METHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE ", "inchikey": "LIRYNIOWEDKWFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O2S/c1-21-14-7-3-12(4-8-14)16-11-17(20-18(23)19-16)13-5-9-15(22-2)10-6-13/h3-11,16H,1-2H3,(H2,19,20,23)", "smiles": "COc1ccc(cc1)C2NC(=S)NC(=C2)c3ccc(OC)cc3"}, {"compound_id": 3441970, "pref_name": "1-(3-(4-BROMOOXAZOL-5-YL)-1H-INDOL-1-YL)-2,2-DICHLOROETHANONE", "inchikey": "MIGWZFYBKGQQBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7BrCl2N2O2/c14-11-10(20-6-17-11)8-5-18(13(19)12(15)16)9-4-2-1-3-7(8)9/h1-6,12H", "smiles": "ClC(Cl)C(=O)n1cc(c2ocnc2Br)c3ccccc13"}, {"compound_id": 3195873, "pref_name": "ETHOXYDIMETHYLSILANE", "inchikey": "XZFFGKZBTQABBO-UHFFFAOYSA-N", "inchi": "InChI=1/C4H12OSi/c1-4-5-6(2)3/h6H,4H2,1-3H3", "smiles": "O(CC)[SiH](C)C"}, {"compound_id": 3219661, "pref_name": "LONAPROFEN", "inchikey": "QMDJJUBPSFSPCR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13ClO3/c1-9(14(16)17-2)18-12-8-7-10-5-3-4-6-11(10)13(12)15/h3-9H,1-2H3", "smiles": "O=C(OC)C(OC=1C=CC=2C=CC=CC2C1Cl)C"}, {"compound_id": 3444168, "pref_name": "IMPROGAN", "inchikey": "CXTGREPICTYOGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N6/c1-11-9(14-6-10)13-4-2-3-8-5-12-7-15-8/h5,7H,2-4H2,1H3,(H,12,15)(H2,11,13,14)", "smiles": "CN\\C(=N/C#N)\\NCCCc1c[nH]cn1"}, {"compound_id": 3242339, "pref_name": "TRIETHOXY(PHENYL)SILANE", "inchikey": "JCVQKRGIASEUKR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O3Si/c1-4-13-16(14-5-2,15-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3", "smiles": "O(CC)[Si](OCC)(OCC)C=1C=CC=CC1"}, {"compound_id": 3460333, "pref_name": "N-(4-METHYLBENZYL)-2-[(3-METHYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "GZQGIMKMSPQWAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N5O2S/c1-13-7-9-15(10-8-13)11-22-18(27)12-29-21-23-17-6-4-3-5-16(17)19-24-20(28)14(2)25-26(19)21/h3-10H,11-12H2,1-2H3,(H,22,27)", "smiles": "CC1=NN2C(=Nc3ccccc3C2=NC1=O)SCC(=O)NCc4ccc(C)cc4"}, {"compound_id": 3440739, "pref_name": "4-CHLORO-3-NITRO-BENZENESULFONIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "QLHVOKPXHXWODP-QRQOSXKCSA-N", "inchi": "InChI=1S/C27H22ClNO11S/c1-35-22-7-14(8-23(36-2)26(22)40-41(33,34)16-3-4-18(28)19(9-16)29(31)32)24-17-10-21-20(38-12-39-21)6-13(17)5-15-11-37-27(30)25(15)24/h3-4,6-10,15,24-25H,5,11-12H2,1-2H3/t15-,24+,25-/m0/s1", "smiles": "COc1cc(cc(OC)c1OS(=O)(=O)c2ccc(Cl)c(c2)[N+](=O)[O-])[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3251304, "pref_name": "TETRASODIUM 3,3'-[CARBONYLBIS[IMINO(3-METHOXY-4,1-PHENYLENE)AZO]]BISNAPHTHALENE-1,5-DISULPHONATE", "inchikey": "HJXMMEXOJPCGEI-UHFFFAOYSA-J", "inchi": "InChI=1/C35H28N6O15S4.4Na/c1-55-29-15-19(38-40-21-13-25-23(33(17-21)59(49,50)51)5-3-7-31(25)57(43,44)45)9-11-27(29)36-35(42)37-28-12-10-20(16-30(28)56-2)39-41-22-14-26-24(34(18-22)60(52,53)54)6-4-8-32(26)58(46,47)48;;;;/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C=C3C(C=CC=C3S(=O)(=O)[O-])=C(C2)S(=O)(=O)[O-])C=C1OC)NC4=CC=C(N=NC=5C=C6C(C=CC=C6S(=O)(=O)[O-])=C(C5)S(=O)(=O)[O-])C=C4OC"}, {"compound_id": 3211257, "pref_name": "3-[(4-FLUOROPHENYL)METHYLENE]PHTHALIDE", "inchikey": "YUUDPCAZITYZNH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H9FO2/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(17)18-14/h1-9H", "smiles": "O=C1OC(=CC2=CC=C(F)C=C2)C=3C=CC=CC13"}, {"compound_id": 3192890, "pref_name": "ASTROMICIN B", "inchikey": "WFMQYKIRAVMXSU-LCVFDZPESA-N", "inchi": "InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7+,8-,9-,10-,11-,12+,13+,14+,15+/m0/s1", "smiles": "C[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@H]([C@H]2O)NC)OC)O)N)N)N"}, {"compound_id": 3248338, "pref_name": "GAMFEXINE", "inchikey": "AJDSHXKJJDQZCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3", "smiles": "CN(C)CCC(C1CCCCC1)c2ccccc2"}, {"compound_id": 3200143, "pref_name": "A,A'-AZINODI-O-CRESOL", "inchikey": "STOVYWBRBMYHPC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12N2O2/c17-13-7-3-1-5-11(13)9-15-16-10-12-6-2-4-8-14(12)18/h1-10,17-18H", "smiles": "OC=1C=CC=CC1C=NN=CC=2C=CC=CC2O"}, {"compound_id": 3440786, "pref_name": "SSTCIPSGQPCPYNENCCSQSCTYKENENGNTVKRCD", "inchikey": "VKVQGHWUFUADRM-PSTAJSDOSA-N", "inchi": 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"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O"}, {"compound_id": 3451803, "pref_name": "3,3'-(METHYLENEDI-1,4-PHENYLENE)BIS{4-[(4-ACETYLPIPERAZIN-1-YL)METHYL]SYDNONE}", "inchikey": "DMRDMWDEECXAHJ-UHFFFAOYSA-N", "inchi": 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"O=C(O)C=1C=CC=CC1SC2=CC=C(OCC(=O)O)C=C2"}, {"compound_id": 3193279, "pref_name": "1-BROMO-3,5-BIS(TRIFLUOROMETHYL)BENZENE", "inchikey": "CSVCVIHEBDJTCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H3BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H", "smiles": "FC(F)(F)C1=CC(Br)=CC(=C1)C(F)(F)F"}, {"compound_id": 3455135, "pref_name": "N-(2-CHLORO-4-(2-CHLORO-1,1,2-TRIFLUOROETHYLSULFINYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "BZOALTXJOBEDFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Cl2F5N2O3S/c17-8-6-7(29(28)16(22,23)14(18)21)4-5-11(8)24-15(27)25-13(26)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,24,25,26,27)", "smiles": "[O-][S+](c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Cl)c1)C(F)(F)C(F)Cl"}, {"compound_id": 3428523, "pref_name": "HEXYL 3,4-DIHYDROXYBENZOATE", "inchikey": "ATZUNQLLBJVVAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O4/c1-2-3-4-5-8-17-13(16)10-6-7-11(14)12(15)9-10/h6-7,9,14-15H,2-5,8H2,1H3", "smiles": "CCCCCCOC(=O)c1ccc(O)c(O)c1"}, {"compound_id": 3223281, "pref_name": "4-CHLOROPHENYL 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"inchikey": "MAJFLEHNBOUSIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12ClN2P/c1-6(2)8(5)7(3)4/h1-4H3", "smiles": "CN(C)P(Cl)N(C)C"}, {"compound_id": 3442509, "pref_name": "ETHYL 3-((3AR,6S)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(12-((1S)-1-((3AS,5S,6R)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-ETHOXY-3-OXOPROPYLAMINO)DODECYLAMINO)PROPANOATE", "inchikey": "OSDYWDMFDZZUEY-HBHIEZLPSA-N", "inchi": "InChI=1S/C50H76N2O12/c1-7-55-39(53)31-37(41-43(57-33-35-25-19-17-20-26-35)45-47(59-41)63-49(3,4)61-45)51-29-23-15-13-11-9-10-12-14-16-24-30-52-38(32-40(54)56-8-2)42-44(58-34-36-27-21-18-22-28-36)46-48(60-42)64-50(5,6)62-46/h17-22,25-28,37-38,41-48,51-52H,7-16,23-24,29-34H2,1-6H3/t37?,38?,41-,42+,43+,44-,45-,46+,47-,48+", "smiles": "CCOC(=O)CC(NCCCCCCCCCCCCNC(CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc3ccccc3)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OCc6ccccc6"}, {"compound_id": 3208052, "pref_name": 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"smiles": "Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1"}, {"compound_id": 3429805, "pref_name": "3,3',3'',3'''-(1,3-PHENYLENEBIS(METHANETRIYL))TETRAKIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "QZBMFHIMCCLLEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H26O12/c45-37-23-12-1-5-16-27(23)53-41(49)33(37)31(34-38(46)24-13-2-6-17-28(24)54-42(34)50)21-10-9-11-22(20-21)32(35-39(47)25-14-3-7-18-29(25)55-43(35)51)36-40(48)26-15-4-8-19-30(26)56-44(36)52/h1-20,31-32,45-48H", "smiles": "OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4cccc(c4)C(C5=C(O)c6ccccc6OC5=O)C7=C(O)c8ccccc8OC7=O)C(=O)Oc9ccccc19"}, {"compound_id": 3436750, "pref_name": "1-ACETYL-6-(4-BROMOPHENYL)-4-(1-METHYL-1H-PYRROL-2-YL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "NUYFXACQCAUNCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14BrN3O2/c1-12(24)23-18(13-5-7-14(20)8-6-13)10-15(16(11-21)19(23)25)17-4-3-9-22(17)2/h3-10H,1-2H3", "smiles": "CC(=O)N1C(=O)C(=C(C=C1c2ccc(Br)cc2)c3cccn3C)C#N"}, {"compound_id": 3223906, "pref_name": "1-(1-OXOBUT-2-ENYL)PIPERIDINE", "inchikey": "DEHSTVNSEJEWPR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15NO/c1-2-6-9(11)10-7-4-3-5-8-10/h2,6H,3-5,7-8H2,1H3", "smiles": "O=C(C=CC)N1CCCCC1"}, {"compound_id": 3222911, "pref_name": "1H-PYRAZOLE-3-CARBOXYLIC ACID, 4-HYDROXY-1-PHENYL-5-(PHENYLAZO)-, ETHYL ESTER", "inchikey": "OWYTYDUDULWGQR-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N4O3/c1-2-25-18(24)15-16(23)17(20-19-13-9-5-3-6-10-13)22(21-15)14-11-7-4-8-12-14/h3-12,23H,2H2,1H3", "smiles": "O=C(OCC)C1=NN(C=2C=CC=CC2)C(N=NC=3C=CC=CC3)=C1O"}, {"compound_id": 3453569, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-3-ISOPROPYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "JNVBGSNWVPPSSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN3O/c1-12(2)16-15(20)17(23(6)22-16)18(24)21-11-13-7-9-14(10-8-13)19(3,4)5/h7-10,12H,11H2,1-6H3,(H,21,24)", "smiles": "CC(C)c1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl"}, {"compound_id": 3439908, "pref_name": "2,6-DITERTIARYBUTYL-3-METHYLPIPERIDIN-4-ONE OXIME", "inchikey": "CUKZYHHGTGBAEG-MHWRWJLKSA-N", "inchi": "InChI=1S/C14H28N2O/c1-9-10(16-17)8-11(13(2,3)4)15-12(9)14(5,6)7/h9,11-12,15,17H,8H2,1-7H3/b16-10+", "smiles": "CC1C(NC(C/C/1=N\\O)C(C)(C)C)C(C)(C)C"}, {"compound_id": 2324422, "pref_name": "TRAZODONE HYDROCHLORIDE", "inchikey": "OHHDIOKRWWOXMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H", "smiles": "Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12"}, {"compound_id": 3235364, "pref_name": "PYRAZINE, 2-ETHENYL-5-METHYL-", "inchikey": "JASFBLBUHWKFBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2/c1-3-7-5-8-6(2)4-9-7/h3-5H,1H2,2H3", "smiles": "Cc1cnc(C=C)cn1"}, {"compound_id": 3455149, "pref_name": "N-(2,3-DICHLORO-4-(2-CHLORO-1,1,2-TRIFLUOROETHYLSULFINYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "FIKJMANZVNWJOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl3F5N2O3S/c17-11-8(4-5-9(12(11)18)30(29)16(23,24)14(19)22)25-15(28)26-13(27)10-6(20)2-1-3-7(10)21/h1-5,14H,(H2,25,26,27,28)", "smiles": "[O-][S+](c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Cl)c1Cl)C(F)(F)C(F)Cl"}, {"compound_id": 3460970, "pref_name": "2-(3-NITROPHENYL)ISOINDOLINE-1,3-DIONE ", "inchikey": "SREHWIURBJQDOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O4/c17-13-11-6-1-2-7-12(11)14(18)15(13)9-4-3-5-10(8-9)16(19)20/h1-8H", "smiles": "[O-][N+](=O)c1cccc(c1)N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3245915, "pref_name": "AUROVERTIN B", "inchikey": "QXCOFYWOWZJFEA-YJMRODJJSA-N", "inchi": "InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1", "smiles": "CC[C@H]1O[C@@]2(C)[C@@H](O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@H]2OC(C)=O"}, {"compound_id": 3262237, "pref_name": "PYRAZOSULFURON-ETHYL", "inchikey": "BGNQYGRXEXDAIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)", "smiles": "CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(O)=Nc1nc(OC)cc(OC)n1"}, {"compound_id": 3458264, "pref_name": "2-(MORFOLIN-4-YL)-4-PROPYL-5H-PYRIMIDO[4,5-B][1,4]BENZOTHIAZINE", "inchikey": "HLWIZXOLXQOJIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4OS/c1-2-5-13-15-16(23-14-7-4-3-6-12(14)18-15)20-17(19-13)21-8-10-22-11-9-21/h3-4,6-7,18H,2,5,8-11H2,1H3", "smiles": "CCCc1nc(nc2Sc3ccccc3Nc12)N4CCOCC4"}, {"compound_id": 3234352, "pref_name": "DIPHENYLMETHYL (6R-TRANS)-3-METHOXY-8-OXO-7-(PHENOXYACETAMIDO)-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE", "inchikey": "QLVVZQVGFLLLLB-CUBQBAPOSA-N", "inchi": "InChI=1/C29H26N2O6S/c1-35-22-18-38-28-24(30-23(32)17-36-21-15-9-4-10-16-21)27(33)31(28)25(22)29(34)37-26(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)", "smiles": "O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C3=C(OC)CSC4N3C(=O)C4NC(=O)COC=5C=CC=CC5"}, {"compound_id": 3225400, "pref_name": "(S)-2-AMINO-3-(P-HYDROXYPHENYL)-N-(2-NAPHTHYL)PROPIONAMIDE", "inchikey": "BZBYYTSHGRKCJJ-SFHVURJKSA-N", "inchi": "InChI=1/C19H18N2O2/c20-18(11-13-5-9-17(22)10-6-13)19(23)21-16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12,18,22H,11,20H2,(H,21,23)", "smiles": "O=C(NC=1C=CC=2C=CC=CC2C1)C(N)CC3=CC=C(O)C=C3"}, {"compound_id": 3460945, "pref_name": "FLUACRYPYRIM", "inchikey": "MXWAGQASUDSFBG-RVDMUPIBSA-N", "inchi": "InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(OC(C)C)n2)C(F)(F)F"}, {"compound_id": 3214747, "pref_name": "HEXANE-3,4-DIOL", "inchikey": "POFSNPPXJUQANW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O2/c1-3-5(7)6(8)4-2/h5-8H,3-4H2,1-2H3", "smiles": "OC(CC)C(O)CC"}, {"compound_id": 3195588, "pref_name": "TRITOSULFURON", "inchikey": "KVEQCVKVIFQSGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)", "smiles": "c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1"}, {"compound_id": 3449165, "pref_name": "1-ALLYL-3-BUTOXY-2-PROPOXYBENZENE", "inchikey": "GKNRNNGIVWFMFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-4-7-13-17-15-11-8-10-14(9-5-2)16(15)18-12-6-3/h5,8,10-11H,2,4,6-7,9,12-13H2,1,3H3", "smiles": "CCCCOc1cccc(CC=C)c1OCCC"}, {"compound_id": 3241673, "pref_name": "BIS(1-BUTYLPENTYL) ADIPATE", "inchikey": "VXQKWLPFTKRXCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H46O4/c1-5-9-15-21(16-10-6-2)27-23(25)19-13-14-20-24(26)28-22(17-11-7-3)18-12-8-4/h21-22H,5-20H2,1-4H3", "smiles": "O=C(OC(CCCC)CCCC)CCCCC(=O)OC(CCCC)CCCC"}, {"compound_id": 3454044, "pref_name": "ETHYL 4-AMINO-2-(BENZYLIMINO)-3-PHENYL-2,3-DIHYDROTHIAZOLE-5-CARBOXYLATE", "inchikey": "PCRAWKIOTYUIBX-VZCXRCSSSA-N", "inchi": "InChI=1S/C19H19N3O2S/c1-2-24-18(23)16-17(20)22(15-11-7-4-8-12-15)19(25-16)21-13-14-9-5-3-6-10-14/h3-12H,2,13,20H2,1H3/b21-19-", "smiles": "CCOC(=O)C1=C(N)N(\\C(=N\\Cc2ccccc2)\\S1)c3ccccc3"}, {"compound_id": 3202955, "pref_name": "4-(1-ETHYL-1-METHYLHEXYL)PHENOL", "inchikey": "QQKQQJZGUCFUPP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-4-6-7-12-15(3,5-2)13-8-10-14(16)11-9-13/h8-11,16H,4-7,12H2,1-3H3", "smiles": "OC1=CC=C(C=C1)C(C)(CC)CCCCC"}, {"compound_id": 3195470, "pref_name": "DODECANOIC ACID, 2-[BIS(2-HYDROXYETHYL)AMINO]ETHYL ESTER", "inchikey": "WGDZQINGRJYRHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO4/c1-2-3-4-5-6-7-8-9-10-11-18(22)23-17-14-19(12-15-20)13-16-21/h20-21H,2-17H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCCN(CCO)CCO"}, {"compound_id": 3457675, "pref_name": "1-(2,6-BIS(2-CHLOROPHENYL)-3-METHYLPIPERIDIN-4-YLIDENE)-2-(BENZOTHIAZOL-2-YL)HYDRAZINE", "inchikey": "VLKAMAAUJXOFSM-MWAVMZGNSA-N", "inchi": "InChI=1S/C25H22Cl2N4S/c1-15-21(30-31-25-29-20-12-6-7-13-23(20)32-25)14-22(16-8-2-4-10-18(16)26)28-24(15)17-9-3-5-11-19(17)27/h2-13,15,22,24,28H,14H2,1H3,(H,29,31)/b30-21+", "smiles": "CC1C(NC(C/C/1=N\\Nc2nc3ccccc3s2)c4ccccc4Cl)c5ccccc5Cl"}, {"compound_id": 3205879, "pref_name": "TRISODIUM 5-[[4-[(4-ACETAMIDOPHENYL)AZO]-7-SULPHONATONAPHTHYL]AZO]-8-[(2-HYDROXY-6-SULPHONATONAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "PIEYBJQVSACKLK-UHFFFAOYSA-K", "inchi": "InChI=1/C38H27N7O11S3.3Na/c1-21(46)39-23-3-5-24(6-4-23)40-41-33-13-15-35(31-19-26(58(51,52)53)8-11-29(31)33)43-42-34-14-16-36(32-20-27(59(54,55)56)9-12-30(32)34)44-45-38-28-10-7-25(57(48,49)50)18-22(28)2-17-37(38)47;;;/h2-20,47H,1H3,(H,39,46)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N=NC4=C(O)C=CC5=CC(=CC=C54)S(=O)(=O)[O-])C=6C=C(C=CC36)S(=O)(=O)[O-])C=7C=C(C=CC27)S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3436208, "pref_name": "8-((4-METHYLPIPERAZIN-1-YL)METHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "KNDAPUGROQKUGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O4/c1-22-9-11-23(12-10-22)14-16-3-2-4-18-19(25)13-20(28-21(16)18)15-5-7-17(8-6-15)24(26)27/h2-8,13H,9-12,14H2,1H3", "smiles": "CN1CCN(Cc2cccc3C(=O)C=C(Oc23)c4ccc(cc4)[N+](=O)[O-])CC1"}, {"compound_id": 3229449, "pref_name": "R-18986", "inchikey": "GPMHHSJZGVOEFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17)", "smiles": "C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)N"}, {"compound_id": 3444525, "pref_name": "ETHYL 2-(2-(4-CHLORO-3-NITROPHENYL)-2-OXOETHYLTHIO)-4-METHYL-6-PHENYL-1,6-DIHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "VGTPYWFPZMWGMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClN3O5S/c1-3-31-21(28)19-13(2)24-22(25-20(19)14-7-5-4-6-8-14)32-12-18(27)15-9-10-16(23)17(11-15)26(29)30/h4-11,20H,3,12H2,1-2H3,(H,24,25)", "smiles": "CCOC(=O)C1=C(C)N=C(NC1c2ccccc2)SCC(=O)c3ccc(Cl)c(c3)[N+](=O)[O-]"}, {"compound_id": 3249421, "pref_name": "1,5-DICHLORO-1,1,3,3,5,5-HEXAMETHYLTRISILOXANE", "inchikey": "GJIYNWRLGOMDEX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H18Cl2O2Si3/c1-11(2,7)9-13(5,6)10-12(3,4)8/h1-6H3", "smiles": "Cl[Si](O[Si](O[Si](Cl)(C)C)(C)C)(C)C"}, {"compound_id": 3252078, "pref_name": "SODIUM 8-ANILINO-5-[(2-CHLORO-4-NITROPHENYL)AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "GLAKGNZILRWHRR-UHFFFAOYSA-M", "inchi": "InChI=1/C22H15ClN4O5S.Na/c23-17-13-15(27(28)29)9-10-19(17)26-25-18-11-12-20(24-14-5-2-1-3-6-14)22-16(18)7-4-8-21(22)33(30,31)32;/h1-13,24H,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=CC(NC=3C=CC=CC3)=C4C2C=CC=C4S(=O)(=O)[O-])C(Cl)=C1"}, {"compound_id": 3197559, "pref_name": "2-[4-(2,2-DICYANOVINYL)-N-ETHYL-3-METHYLANILINO]-1-(PHENOXYMETHYL)ETHYL CARBANILATE", "inchikey": "ZBZJWLWVYZLFJA-UHFFFAOYSA-N", "inchi": "InChI=1/C29H28N4O3/c1-3-33(26-15-14-24(22(2)16-26)17-23(18-30)19-31)20-28(21-35-27-12-8-5-9-13-27)36-29(34)32-25-10-6-4-7-11-25/h4-17,28H,3,20-21H2,1-2H3,(H,32,34)", "smiles": "N#CC(C#N)=CC1=CC=C(C=C1C)N(CC)CC(OC(=O)NC=2C=CC=CC2)COC=3C=CC=CC3"}, {"compound_id": 2321418, "pref_name": "AZD-7295", "inchikey": "MAQDQJWCSSCURR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)", "smiles": "CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)C5CC5)ccc4OC(F)(F)F)cc3)cc2)CC1"}, {"compound_id": 3262247, "pref_name": "2-DODEC-11-ENYLOXIRANE", "inchikey": "GPOAUVOYIHAVKA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15-14/h2,14H,1,3-13H2", "smiles": "O1CC1CCCCCCCCCCC=C"}, {"compound_id": 3447398, "pref_name": "N-BENZYL-4-METHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "AMIVPYHKPRFFOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11Cl3N4/c1-8-17-10(12(13,14)15)19-11(18-8)16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17,18,19)", "smiles": "Cc1nc(NCc2ccccc2)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3430706, "pref_name": "13-HEXYL-9,10-DIMETHOXY-5,6-DIHYDRO-[1,3]DIOXOLO[4,5-G]ISOQUINO[3,2-A]ISOQUINOLIN-7-YLIUM CHLORIDE ", "inchikey": "LLJCPAIRNFYCCE-UHFFFAOYSA-M", "inchi": "InChI=1S/C26H30NO4.ClH/c1-4-5-6-7-8-19-18-9-10-22(28-2)26(29-3)21(18)15-27-12-11-17-13-23-24(31-16-30-23)14-20(17)25(19)27;/h9-10,13-15H,4-8,11-12,16H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCc1c2c3cc4OCOc4cc3CC[n+]2cc5c(OC)c(OC)ccc15"}, {"compound_id": 3211333, "pref_name": "7,3P,4P-TRIHYDROXYFLAVONE", "inchikey": "PVFGJHYLIHMCQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H", "smiles": "c1cc(c(cc1c1cc(=O)c2ccc(cc2o1)O)O)O"}, {"compound_id": 3456093, "pref_name": "(E)-2-(2-(3-(BENZYLOXY)PHENOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "QBRPFLNDKUNPGM-YYDJUVGSSA-N", "inchi": "InChI=1S/C23H22N2O4/c1-24-23(26)22(25-27-2)20-13-6-7-14-21(20)29-19-12-8-11-18(15-19)28-16-17-9-4-3-5-10-17/h3-15H,16H2,1-2H3,(H,24,26)/b25-22+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2cccc(OCc3ccccc3)c2"}, {"compound_id": 3227575, "pref_name": "3-METHYL-1-PHENYLPENT-1-EN-3-OL", "inchikey": "BMZIBDNSLIDIFP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3", "smiles": "OC(C=CC=1C=CC=CC1)(C)CC"}, {"compound_id": 3439526, "pref_name": "N-CYCLOHEXYL-N-(2-(5-(2,4-DICHLOROPHENYL)-1H-1,2,4-TRIAZOL-3-YLTHIO)ETHYL)CYCLOHEXANAMINE", "inchikey": "WHZSEUQDXWVBDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30Cl2N4S/c23-16-11-12-19(20(24)15-16)21-25-22(27-26-21)29-14-13-28(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11-12,15,17-18H,1-10,13-14H2,(H,25,26,27)", "smiles": "Clc1ccc(c(Cl)c1)c2nc(SCCN(C3CCCCC3)C4CCCCC4)n[nH]2"}, {"compound_id": 2122864, "pref_name": "ACETRIZOATE SODIUM", "inchikey": "XFFKZMNPQFASBU-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H6I3NO3.Na.H2O/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16;;/h2H,1H3,(H,13,14)(H,15,16);;1H2/q;+1;/p-1", "smiles": "CC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.O.[Na+]"}, {"compound_id": 3210367, "pref_name": "C9-ALKYL 3 ETHYL SULFATE", "inchikey": "XZWAGLMBKFXRMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32O7S/c1-2-3-4-5-6-7-8-9-19-10-11-20-12-13-21-14-15-22-23(16,17)18/h2-15H2,1H3,(H,16,17,18)", "smiles": "OS(OCCOCCOCCOCCCCCCCCC)(=O)=O"}, {"compound_id": 3211425, "pref_name": "TETRAHYDROBISDEMETHOXYDIFERULOYLMETHANE", "inchikey": "KTRRXJQAOOYSDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,20-21H,5-6,11-13H2", "smiles": "Oc1ccc(CCC(=O)CC(=O)CCc2ccc(O)cc2)cc1"}, {"compound_id": 3122899, "pref_name": "MOCRAVIMOD", "inchikey": "IINUNQPYJGJCJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26ClNO3S/c25-23-14-22(10-9-19(23)11-12-24(26,16-27)17-28)30-21-8-4-7-20(13-21)29-15-18-5-2-1-3-6-18/h1-10,13-14,27-28H,11-12,15-17,26H2", "smiles": "NC(CO)(CO)CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl"}, {"compound_id": 3444261, "pref_name": "3-(5-ACETYL-4-METHYL-6-PHENYL-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)PROPANOIC ACID", "inchikey": "UKKLVFSCEPWYNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O3S/c1-10-14(11(2)19)15(12-6-4-3-5-7-12)18-16(17-10)22-9-8-13(20)21/h3-7,15H,8-9H2,1-2H3,(H,17,18)(H,20,21)", "smiles": "CC(=O)C1=C(C)N=C(NC1c2ccccc2)SCCC(=O)O"}, {"compound_id": 3437638, "pref_name": "1-(2-OXOPYRROLIDIN-1-YL)-3-(4-PHENYLPIPERAZIN-1-YL)PROPAN-2-YL ISOBUTYRATE", "inchikey": "KCIQKSWPLOHAQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N3O3/c1-17(2)21(26)27-19(16-24-10-6-9-20(24)25)15-22-11-13-23(14-12-22)18-7-4-3-5-8-18/h3-5,7-8,17,19H,6,9-16H2,1-2H3", "smiles": "CC(C)C(=O)OC(CN1CCN(CC1)c2ccccc2)CN3CCCC3=O"}, {"compound_id": 3261617, "pref_name": "ISOBUTYL ACRYLATE", "inchikey": "CFVWNXQPGQOHRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3", "smiles": "CC(C)COC(=O)C=C"}, {"compound_id": 3450339, "pref_name": "2-METHYL-7-METHOXYCHROMONE", "inchikey": "CMKKYAMSTCPNKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O3/c1-7-5-10(12)9-4-3-8(13-2)6-11(9)14-7/h3-6H,1-2H3", "smiles": "COc1ccc2C(=O)C=C(C)Oc2c1"}, {"compound_id": 3196643, "pref_name": "PHOSNICHLOR", "inchikey": "UFNIXJPHHIPRFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-6-3-4-7(9)8(5-6)10(11)12/h3-5H,1-2H3", "smiles": "CO[P](=S)(OC)Oc1ccc(Cl)c(c1)[N+]([O-])=O"}, {"compound_id": 3257206, "pref_name": "BENZOIC ACID, 2-HYDROXY-, 3-PHENYLPROPYL ESTER", "inchikey": "GMHNYYKDPGWAJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O3/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11,17H,6,9,12H2", "smiles": "Oc1c(cccc1)C(=O)OCCCc1ccccc1"}, {"compound_id": 2124824, "pref_name": "OLOPATADINE HYDROCHLORIDE", "inchikey": "HVRLZEKDTUEKQH-NOILCQHBSA-N", "inchi": "InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8-;", "smiles": "CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21.Cl"}, {"compound_id": 3229381, "pref_name": "1,3,5-TRIAZIN-2(1H)-ONE, 4,6-BIS(BUTYLAMINO)-", "inchikey": "XMSJMFAAHVGNCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N5O/c1-3-5-7-12-9-14-10(13-8-6-4-2)16-11(17)15-9/h3-8H2,1-2H3,(H3,12,13,14,15,16,17)", "smiles": "CCCCNc1nc(=O)nc(NCCCC)[nH]1"}, {"compound_id": 3205162, "pref_name": "(CIS)-4A,5,6,7,8,8A-HEXAHYDRO-3,4A,5,5,8A-PENTAMETHYLNAPHTHALENE-2(1H)-ONE", "inchikey": "RLXROWVGHRKLQF-GJZGRUSLSA-N", "inchi": "InChI=1/C15H24O/c1-11-9-15(5)13(2,3)7-6-8-14(15,4)10-12(11)16/h9H,6-8,10H2,1-5H3", "smiles": "O=C1C(=CC2(C)C(C)(C)CCCC2(C)C1)C"}, {"compound_id": 3256402, "pref_name": "HARMOL SULFATE", "inchikey": "XOPVDDSGVTVABP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O4S/c1-7-12-10(4-5-13-7)9-3-2-8(6-11(9)14-12)18-19(15,16)17/h2-6,14H,1H3,(H,15,16,17)", "smiles": "Cc1c2c(ccn1)c1ccc(cc1[nH]2)OS(=O)(=O)O"}, {"compound_id": 3237906, "pref_name": "ACEPHATE", "inchikey": "YASYVMFAVPKPKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)", "smiles": "CC(=O)NP(=O)(OC)SC"}, {"compound_id": 3441262, "pref_name": "2-(4-CHLORO-5-(3-CHLOROBENZYLOXY)-2-FLUOROPHENYL)-3-HYDROXY-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "FQQMMBHSFBSGBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18Cl2FNO3/c22-13-5-3-4-12(8-13)11-28-19-10-18(17(24)9-16(19)23)25-20(26)14-6-1-2-7-15(14)21(25)27/h3-5,8-10,20,26H,1-2,6-7,11H2", "smiles": "OC1N(C(=O)C2=C1CCCC2)c3cc(OCc4cccc(Cl)c4)c(Cl)cc3F"}, {"compound_id": 2123039, "pref_name": "ARFORMOTEROL TARTRATE", "inchikey": "FCSXYHUNDAXDRH-QVRIGTRMSA-N", "inchi": "InChI=1S/C19H24N2O4.C4H6O6/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-1(3(7)8)2(6)4(9)10/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2,5-6H,(H,7,8)(H,9,10)/t13-,19+;/m1./s1", "smiles": "COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3259844, "pref_name": "1,1,1,3,5,5,5-HEPTAMETHYL-3-OCTYLTRISILOXANE", "inchikey": "SCRSFLUHMDMRFP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H38O2Si3/c1-9-10-11-12-13-14-15-20(8,16-18(2,3)4)17-19(5,6)7/h9-15H2,1-8H3", "smiles": "O([Si](C)(C)C)[Si](O[Si](C)(C)C)(C)CCCCCCCC"}, {"compound_id": 3449821, "pref_name": "(S)-1-(4-ETHYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "LKCCGQXFCZFUDX-ZDUSSCGKSA-N", "inchi": "InChI=1S/C17H20N2O/c1-3-14-9-11-16(12-10-14)19-17(20)18-13(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H2,18,19,20)/t13-/m0/s1", "smiles": "CCc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1"}, {"compound_id": 3228212, "pref_name": "2-THIOURIC ACID", "inchikey": "JDAXHCJXSLHZAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)", "smiles": "O=c1[nH]c2c([nH]1)c(=O)[nH]c(=S)[nH]2"}, {"compound_id": 2128058, "pref_name": "RIMEGEPANT", "inchikey": "KRNAOFGYEFKHPB-ANJVHQHFSA-N", "inchi": "InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1", "smiles": "N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F"}, {"compound_id": 3453352, "pref_name": "N-(2-CHLORO-4-NITROPHENYL)-2-METHYL-5-NITROBENZENESULFONAMIDE", "inchikey": "HOSIHVKNSYLIPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClN3O6S/c1-8-2-3-10(17(20)21)7-13(8)24(22,23)15-12-5-4-9(16(18)19)6-11(12)14/h2-7,15H,1H3", "smiles": "Cc1ccc(cc1S(=O)(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3250307, "pref_name": "CLOREXOLONE", "inchikey": "VPMWFZKOWULPGT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)", "smiles": "O=C1C2=CC(=C(Cl)C=C2CN1C3CCCCC3)S(=O)(=O)N"}, {"compound_id": 3222201, "pref_name": "BENZENE, 2,4-DIBROMO-1-METHOXY-", "inchikey": "XGXUGXPKRBQINS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Br2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3", "smiles": "COc1ccc(Br)cc1Br"}, {"compound_id": 3197130, "pref_name": "2,2',3,3',4,5,6,6'-OCTACHLOROBIPHENYL", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl"}, {"compound_id": 3449869, "pref_name": "N-BUTYL-N,4-DIMETHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "AICUYDMWZRYPDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15Cl3N4/c1-4-5-6-17(3)9-15-7(2)14-8(16-9)10(11,12)13/h4-6H2,1-3H3", "smiles": "CCCCN(C)c1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3257671, "pref_name": "2-METHYLCYCLOHEXANOL", "inchikey": "NDVWOBYBJYUSMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3", "smiles": "CC1CCCCC1O"}, {"compound_id": 2126149, "pref_name": "CARISBAMATE", "inchikey": "OLBWFRRUHYQABZ-MRVPVSSYSA-N", "inchi": "InChI=1S/C9H10ClNO3/c10-7-4-2-1-3-6(7)8(12)5-14-9(11)13/h1-4,8,12H,5H2,(H2,11,13)/t8-/m1/s1", "smiles": "NC(=O)OC[C@@H](O)c1ccccc1Cl"}, {"compound_id": 3255514, "pref_name": "3-CHLOROFURAN-2(5H)-ONE", "inchikey": "GCVGDGFZLSSUIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClO2/c5-3-1-2-7-4(3)6/h1H,2H2", "smiles": "ClC1=CCOC1=O"}, {"compound_id": 3219354, "pref_name": "1,1',1'',1'''-(ETHYLENEDINITRILO)TETRAKIS(3-CHLOROPROPAN-2-OL)", "inchikey": "QKLFTYLXUUYZMM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28Cl4N2O4/c15-3-11(21)7-19(8-12(22)4-16)1-2-20(9-13(23)5-17)10-14(24)6-18/h11-14,21-24H,1-10H2", "smiles": "ClCC(O)CN(CCN(CC(O)CCl)CC(O)CCl)CC(O)CCl"}, {"compound_id": 3241820, "pref_name": "FLUTRIAFOL", "inchikey": "JWUCHKBSVLQQCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2", "smiles": "C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F"}, {"compound_id": 3438438, "pref_name": "(E)-2-TRIFLUOROMETHYL-4'-AMINOCHALCONE", "inchikey": "OLKDRRFCGBYYCL-JXMROGBWSA-N", "inchi": "InChI=1S/C16H12F3NO/c17-16(18,19)14-4-2-1-3-11(14)7-10-15(21)12-5-8-13(20)9-6-12/h1-10H,20H2/b10-7+", "smiles": "Nc1ccc(cc1)C(=O)\\C=C\\c2ccccc2C(F)(F)F"}, {"compound_id": 3430324, "pref_name": "4-((2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLAMINO)METHYL)PHENOL ", "inchikey": "CZXMLLSNIMHIFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3O3S/c1-29(27,28)15-8-4-13(5-9-15)18-24-16(19(20,21)22)10-17(25-18)23-11-12-2-6-14(26)7-3-12/h2-10,26H,11H2,1H3,(H,23,24,25)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NCc3ccc(O)cc3)cc(n2)C(F)(F)F"}, {"compound_id": 3449261, "pref_name": "N-(4-CHLOROBENZYL)-N-(4-METHYL-6-(PERFLUOROETHYL)-1,3,5-TRIAZIN-2-YL)FORMAMIDE", "inchikey": "VWEAXEILQUAYJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClF5N4O/c1-8-21-11(13(16,17)14(18,19)20)23-12(22-8)24(7-25)6-9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3", "smiles": "Cc1nc(nc(n1)C(F)(F)C(F)(F)F)N(Cc2ccc(Cl)cc2)C=O"}, {"compound_id": 3433535, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(E)-KETOXIME N-O-(2\\\"-METHYL)PROPYL ETHER", "inchikey": "AWQOOUGJNQTWGX-FMAJSODUSA-N", "inchi": "InChI=1S/C17H29NO/c1-13(2)12-19-18-15(4)9-10-16-14(3)8-7-11-17(16,5)6/h8-10,13,16H,7,11-12H2,1-6H3/b10-9+,18-15+", "smiles": "CC(C)CO\\N=C(/C)\\C=C\\C1C(=CCCC1(C)C)C"}, {"compound_id": 3238573, "pref_name": "DIBUTYLBIS[(2-HYDROXYBENZOYL)OXY]STANNANE", "inchikey": "SEWORRWYWLQQNW-UHFFFAOYSA-L", "inchi": "InChI=1/2C7H6O3.2C4H9.Sn/c2*8-6-4-2-1-3-5(6)7(9)10;2*1-3-4-2;/h2*1-4,8H,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC22H28O6Sn/c1-3-5-15-29(16-6-4-2,27-21(25)17-11-7-9-13-19(17)23)28-22(26)18-12-8-10-14-20(18)24/h7-14,23-24H,3-6,15-16H2,1-2H3", "smiles": "O=C(O[Sn](OC(=O)C=1C=CC=CC1O)(CCCC)CCCC)C=2C=CC=CC2O"}, {"compound_id": 3249721, "pref_name": "O,O,O-TRIS(4-AMINOPHENYL) PHOSPHOROTHIOATE", "inchikey": "MBUAAMOJATXYKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N3O3PS/c19-13-1-7-16(8-2-13)22-25(26,23-17-9-3-14(20)4-10-17)24-18-11-5-15(21)6-12-18/h1-12H,19-21H2", "smiles": "Nc1ccc(OP(=S)(Oc2ccc(N)cc2)Oc2ccc(N)cc2)cc1"}, {"compound_id": 3211317, "pref_name": "PROPYLENE GLYCOL DICAPRYLATE", "inchikey": "OVYMWJFNQQOJBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O4/c1-4-6-8-10-12-14-18(20)22-16-17(3)23-19(21)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3", "smiles": "CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC"}, {"compound_id": 3243741, "pref_name": "HEXAPHENYLDIPLUMBANE", "inchikey": "SOLOHWWGJALNFO-UHFFFAOYSA-N", "inchi": "InChI=1/6C6H5.2Pb/c6*1-2-4-6-5-3-1;;/h6*1-5H;;/rC36H30Pb2/c1-7-19-31(20-8-1)37(32-21-9-2-10-22-32,33-23-11-3-12-24-33)38(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H", "smiles": "c1ccc(cc1)[Pb](c2ccccc2)(c3ccccc3)[Pb](c4ccccc4)(c5ccccc5)c6ccccc6"}, {"compound_id": 3436329, "pref_name": "N-BUTYL 6-METHYL-4-(THIOPHEN-2-YL)-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "LODUQZIQNRLNTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O2S2/c1-3-4-7-18-13(17)11-9(2)15-14(19)16-12(11)10-6-5-8-20-10/h5-6,8,12H,3-4,7H2,1-2H3,(H2,15,16,19)", "smiles": "CCCCOC(=O)C1=C(C)NC(=S)NC1c2cccs2"}, {"compound_id": 3199569, "pref_name": "7ALPHA-HYDROXY-DELTA-9-TETRAHYDROCANNABINOL", "inchikey": "DJCKLUPKZRLTPE-VPWXQRGCSA-N", "inchi": "InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-15-9-13(2)10-17(23)20(15)21(3,4)24-18(19)12-14/h9,11-12,15,17,20,22-23H,5-8,10H2,1-4H3/t15-,17+,20-/m0/s1", "smiles": "CCCCCc1cc(c2[C@@H]3C=C(C)C[C@H]([C@H]3C(C)(C)Oc2c1)O)O"}, {"compound_id": 3443600, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(2,5-DIMETHYLPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "KQPKICUWNNARCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26N4O6S/c1-17-5-6-18(2)24(14-17)32-40(38,39)20-9-7-19(8-10-20)31-29(37)23-16-33(12-13-34)27-21-4-3-11-30-26(21)25(35)15-22(27)28(23)36/h3-11,14-16,32,34-35H,12-13H2,1-2H3,(H,31,37)", "smiles": "Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(O)c5ncccc45)C3=O)cc2)c1"}, {"compound_id": 3452081, "pref_name": "(E)-2-(4-METHOXYSTYRYL)-6-CHLORO-7-IODO-4H-CHROMEN-4-ONE", "inchikey": "ISPHIISRVSRLGM-QPJJXVBHSA-N", "inchi": "InChI=1S/C18H12ClIO3/c1-22-12-5-2-11(3-6-12)4-7-13-8-17(21)14-9-15(19)16(20)10-18(14)23-13/h2-10H,1H3/b7-4+", "smiles": "COc1ccc(\\C=C\\C2=CC(=O)c3cc(Cl)c(I)cc3O2)cc1"}, {"compound_id": 3211835, "pref_name": "NON-1,9-DIYL DIACRYLATE", "inchikey": "PGDIJTMOHORACQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O4/c1-3-14(16)18-12-10-8-6-5-7-9-11-13-19-15(17)4-2/h3-4H,1-2,5-13H2", "smiles": "C=CC(=O)OCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3454911, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((4-STYRYLPHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "AOZBVAKDDHCFLY-VBHPUSIBSA-N", "inchi": "InChI=1S/C25H24N2O3/c1-26-25(28)24(27-29-2)23-11-7-6-10-21(23)18-30-22-16-14-20(15-17-22)13-12-19-8-4-3-5-9-19/h3-17H,18H2,1-2H3,(H,26,28)/b13-12-,27-24+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(\\C=C/c3ccccc3)cc2"}, {"compound_id": 3241203, "pref_name": "3,5-DIMETHYL-1,2,4-TRITHIOLANE", "inchikey": "HFRUNLRFNNTTPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3", "smiles": "S1SC(SC1C)C"}, {"compound_id": 3193355, "pref_name": "2,2'-[(DIBUTYLSTANNYLENE)BIS(THIO)]DIETHANOL", "inchikey": "ZFWGNAOKHGCBSE-UHFFFAOYSA-L", "inchi": "InChI=1/2C4H9.2C2H6OS.Sn/c2*1-3-4-2;2*3-1-2-4;/h2*1,3-4H2,2H3;2*3-4H,1-2H2;/q;;;;+2/p-2/rC12H28O2S2Sn/c1-3-5-11-17(12-6-4-2,15-9-7-13)16-10-8-14/h13-14H,3-12H2,1-2H3", "smiles": "OCCS[Sn](SCCO)(CCCC)CCCC"}, {"compound_id": 3432179, "pref_name": "2-MERCAPTONICOTINIC ACID", "inchikey": "WYKHFQKONWMWQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO2S/c8-6(9)4-2-1-3-7-5(4)10/h1-3H,(H,7,10)(H,8,9)", "smiles": "OC(=O)c1cccnc1S"}, {"compound_id": 3237175, "pref_name": "2-NAPHTHALENECARBONITRILE", "inchikey": "AZKDTTQQTKDXLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7N/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H", "smiles": "N#Cc1ccc2ccccc2c1"}, {"compound_id": 3252099, "pref_name": "3-FLUOROBENZOIC ACID", "inchikey": "MXNBDFWNYRNIBH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)", "smiles": "O=C(O)C=1C=CC=C(F)C1"}, {"compound_id": 3202264, "pref_name": "BIS(2,2,3,3,4,4,5,5,6,6,7,7-DODECAFLUOROHEPTYL)SULFOSUCCINATE SODIUM SALT", "inchikey": "JNCXDUZXQNOCOB-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H10F24O7S/c19-7(20)11(27,28)15(35,36)17(39,40)13(31,32)9(23,24)2-48-5(43)1-4(50(45,46)47)6(44)49-3-10(25,26)14(33,34)18(41,42)16(37,38)12(29,30)8(21)22/h4,7-8H,1-3H2,(H,45,46,47)", "smiles": "[Na+].[O-]S(=O)(=O)C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3259258, "pref_name": "MONOCROTOPHOS", "inchikey": "KRTSDMXIXPKRQR-AATRIKPKSA-N", "inchi": "InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+", "smiles": "C/C(=CC(=NC)O)/OP(=O)(OC)OC"}, {"compound_id": 3234296, "pref_name": "NONEN-3-OL, 2,2,8-TRIMETHYL-", "inchikey": "PKDBKVJGYKPROI-LUAWRHEFSA-N", "inchi": "InChI=1S/C12H24O/c1-10(2)8-6-7-9-11(13)12(3,4)5/h9-10,13H,6-8H2,1-5H3/b11-9-", "smiles": "CC(C)CCCC=C(/O)C(C)(C)C"}, {"compound_id": 3444188, "pref_name": "2-(BENZO[D][1,3]DIOXOL-5-YL)-2-(6-(HYDROXYMETHYL)-1-METHYL-1H-INDOL-3-YL)-N-(2-METHOXY-4-METHYLPHENYLSULFONYL)ACETAMIDE", "inchikey": "PGAMLYVKCIXYNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N2O7S/c1-16-4-9-25(24(10-16)34-3)37(32,33)28-27(31)26(18-6-8-22-23(12-18)36-15-35-22)20-13-29(2)21-11-17(14-30)5-7-19(20)21/h4-13,26,30H,14-15H2,1-3H3,(H,28,31)", "smiles": "COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c2ccc3OCOc3c2)c4cn(C)c5cc(CO)ccc45"}, {"compound_id": 3210316, "pref_name": "2-({(5S)-2-OXO-3-[4-(3-OXOMORPHOLIN-4-YL)PHENYL]-1,3-OXAZOLIDIN-5-YL}METHYL)-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "KUQNYAUTIWQAKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O6/c26-19-13-30-10-9-23(19)14-5-7-15(8-6-14)24-11-16(31-22(24)29)12-25-20(27)17-3-1-2-4-18(17)21(25)28/h1-8,16H,9-13H2/t16-/m1/s1", "smiles": "O=C1O[C@@H](CN2C(=O)C3=CC=CC=C3C2=O)CN1C1=CC=C(C=C1)N1CCOCC1=O"}, {"compound_id": 3258129, "pref_name": "6-BROMO-2-(3,5-DIMETHYL-1H-PYRAZOL-4-YL)-1H-BENZ(DE)ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "UKRUVKDTLCRXNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12BrN3O2/c1-8-15(9(2)20-19-8)21-16(22)11-5-3-4-10-13(18)7-6-12(14(10)11)17(21)23/h3-7H,1-2H3,(H,19,20)", "smiles": "Cc1c(n2c(=O)c3ccc(Br)c4cccc(c2=O)c34)c(C)n[nH]1"}, {"compound_id": 3219389, "pref_name": "2,4-DICHLORO-5-NITROBENZOTRIFLUORIDE", "inchikey": "VLVNHMVSVDVAOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2Cl2F3NO2/c8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12/h1-2H", "smiles": "[O-][N+](=O)c1cc(c(Cl)cc1Cl)C(F)(F)F"}, {"compound_id": 3224279, "pref_name": "N-FORMYL-L-HISTIDINE", "inchikey": "WFQVSLVQIFFQQN-LURJTMIESA-N", "inchi": "InChI=1/C7H9N3O3/c11-4-10-6(7(12)13)1-5-2-8-3-9-5/h2-4,6H,1H2,(H,8,9)(H,10,11)(H,12,13)", "smiles": "O=CNC(C(=O)O)CC=1N=CNC1"}, {"compound_id": 3222383, "pref_name": "THIFENSULFURON METHYL", "inchikey": "AHTPATJNIAFOLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)", "smiles": "COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1"}, {"compound_id": 3457223, "pref_name": "(S)-ETHYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)-3-METHYLBUTANOATE", "inchikey": "VVEMFGSIQHUQGX-VSGCLNPGSA-N", "inchi": "InChI=1S/C16H20ClNO3/c1-4-21-16(20)15(11(2)3)18-14(19)10-7-12-5-8-13(17)9-6-12/h5-11,15H,4H2,1-3H3,(H,18,19)/b10-7+/t15-/m0/s1", "smiles": "CCOC(=O)[C@@H](NC(=O)\\C=C\\c1ccc(Cl)cc1)C(C)C"}, {"compound_id": 3456150, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(3,4-DIMETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOLE", "inchikey": "FATHYMNHPKGOLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26Cl4N2O3/c1-15-6-7-18(12-16(15)2)23-17(3)25(30-31(23)4)34-10-5-9-33-24-20(26)13-19(14-21(24)27)32-11-8-22(28)29/h6-8,12-14H,5,9-11H2,1-4H3", "smiles": "Cc1ccc(cc1C)c2c(C)c(OCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nn2C"}, {"compound_id": 3203139, "pref_name": "HYDROXYACETONE", "inchikey": "XLSMFKSTNGKWQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3", "smiles": "CC(=O)CO"}, {"compound_id": 3222844, "pref_name": "4-BENZYL-1-(3-SULPHONATOPROPYL)PYRIDINIUM", "inchikey": "GLYYWBKHAJZWOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17NO3S/c17-20(18,19)12-4-9-16-10-7-15(8-11-16)13-14-5-2-1-3-6-14/h1-3,5-8,10-11H,4,9,12-13H2", "smiles": "O=S(=O)([O-])CCC[N+]1=CC=C(C=C1)CC=2C=CC=CC2"}, {"compound_id": 3437166, "pref_name": "(2R,3R,4S,5R)-2-(6-(5-(BENZYLOXY)-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "SGLABNZLDJBQJP-PJOGIGGYSA-N", "inchi": "InChI=1S/C27H29N5O5/c33-12-21-23(34)24(35)27(37-21)32-15-30-22-25(28-14-29-26(22)32)31-19-10-4-9-18-17(19)8-5-11-20(18)36-13-16-6-2-1-3-7-16/h1-3,5-8,11,14-15,19,21,23-24,27,33-35H,4,9-10,12-13H2,(H,28,29,31)/t19?,21-,23-,24-,27-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCc5c(OCc6ccccc6)cccc45)ncnc23"}, {"compound_id": 3257667, "pref_name": "PYRIMIDINE, 4-PHENYL-", "inchikey": "MKLQPIYLZMLAER-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8H", "smiles": "c1ccc(cc1)c1ncncc1"}, {"compound_id": 3443383, "pref_name": "2-[(4-AMINO-2-ANILINO-5-(2-OXO-2H-CHROMEN-3-OYL)-3-THIENYL)CARBONYL]-3,4,4A,5,10,10A-HEXAHYDRO-1H-5,10-BENZENOBENZO[G]-PHTHALAZINE-1,4-DIONE", "inchikey": "OGVWUSJTJRPAML-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H26N4O6S/c40-32-31(36(41-20-11-2-1-3-12-20)50-34(32)33(44)25-18-19-10-4-9-17-26(19)49-39(25)48)38(47)43-37(46)30-28-23-15-7-5-13-21(23)27(29(30)35(45)42-43)22-14-6-8-16-24(22)28/h1-18,27-30,41H,40H2,(H,42,45)", "smiles": "Nc1c(sc(Nc2ccccc2)c1C(=O)N3NC(=O)C4C(C5c6ccccc6C4c7ccccc57)C3=O)C(=O)C8=Cc9ccccc9OC8=O"}, {"compound_id": 3214208, "pref_name": "5-CHLORO-6-CYCLOHEXYL-2,3-DIHYDROBENZOFURAN-2-ONE", "inchikey": "FFPGKSCPXZYKFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClO2/c15-12-6-10-7-14(16)17-13(10)8-11(12)9-4-2-1-3-5-9/h6,8-9H,1-5,7H2", "smiles": "Clc1cc2CC(=O)Oc2cc1C3CCCCC3"}, {"compound_id": 3433978, "pref_name": "(O,O-DIETHYL PHOSPHOROTHIOIC)-N'-(2-OXOINDOLIN-3-YLIDENE)-2-PHENOXYACETOHYDRAZONIC ANHYDRIDE", "inchikey": "UKFDXSFLVOIBHI-PYCFMQQDSA-N", "inchi": "InChI=1S/C20H22N3O5PS/c1-3-26-29(30,27-4-2)28-18(14-25-15-10-6-5-7-11-15)22-23-19-16-12-8-9-13-17(16)21-20(19)24/h5-13H,3-4,14H2,1-2H3,(H,21,23,24)/b22-18-", "smiles": "CCOP(=S)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\COc3ccccc3"}, {"compound_id": 3427217, "pref_name": "4-(5-TERT-BUTYLAMINO-PENTYLOXY)-3-METHYL-BENZOFURAN-2-CARBOXYLIC ACID ETHYL ESTER ", "inchikey": "JGZDVTYUYRFWCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31NO4/c1-6-24-20(23)19-15(2)18-16(11-10-12-17(18)26-19)25-14-9-7-8-13-22-21(3,4)5/h10-12,22H,6-9,13-14H2,1-5H3", "smiles": "CCOC(=O)c1oc2cccc(OCCCCCNC(C)(C)C)c2c1C"}, {"compound_id": 3247277, "pref_name": "1-METHYL-5-PYRIDIN-3-YLPYRROLIDIN-3-ONE  (NICOTINE MET 4-176)", "inchikey": "DOHZNHZHDHMXQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O/c1-12-7-9(13)5-10(12)8-3-2-4-11-6-8/h2-4,6,10H,5,7H2,1H3", "smiles": "N1(C)C(CC(C1)=O)c2cnccc2"}, {"compound_id": 3450465, "pref_name": "1,7-DICHLORO-2,8-DIMETHOXY-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "ADANHKQAHUZHCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O2/c1-22-14-5-3-12-10(16(14)18)7-20-9-21(12)8-11-13(20)4-6-15(23-2)17(11)19/h3-6H,7-9H2,1-2H3", "smiles": "COc1ccc2N3CN(Cc2c1Cl)c4ccc(OC)c(Cl)c4C3"}, {"compound_id": 3459443, "pref_name": "4-[5-(2-CHLORO-BENZYLSULFANYL)-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE", "inchikey": "YVIOAHLEZWJIKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN4S/c21-18-9-5-4-6-16(18)14-26-20-24-23-19(15-10-12-22-13-11-15)25(20)17-7-2-1-3-8-17/h1-13H,14H2", "smiles": "Clc1ccccc1CSc2nnc(c3ccncc3)n2c4ccccc4"}, {"compound_id": 3212876, "pref_name": "N-(2-ETHYLHEXYL)-1-[[3-METHYL-4-[(3-METHYLPHENYL)AZO]PHENYL]AZO]NAPHTHALEN-2-AMINE", "inchikey": "OKIYJTPWVUUWGC-UHFFFAOYSA-N", "inchi": "InChI=1/C32H37N5/c1-5-7-12-25(6-2)22-33-31-18-16-26-13-8-9-15-29(26)32(31)37-35-28-17-19-30(24(4)21-28)36-34-27-14-10-11-23(3)20-27/h8-11,13-21,25,33H,5-7,12,22H2,1-4H3", "smiles": "N(=NC1=CC=C(N=NC2=C(C=CC=3C=CC=CC32)NCC(CC)CCCC)C=C1C)C4=CC=CC(=C4)C"}, {"compound_id": 3453716, "pref_name": "N-(1-CYCLOPROPYL-2,2,2-TRIFLUOROETHYL)-6-FLUORO-7-(2,4,6-TRIFLUOROPHENYL)PYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "PABVHZQAKJFYIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11F7N4/c19-8-5-9(20)11(10(21)6-8)12-13(28-15(7-1-2-7)18(23,24)25)14-17(29-16(12)22)27-4-3-26-14/h3-7,15H,1-2H2,(H,27,28,29)", "smiles": "Fc1cc(F)c(c(F)c1)c2c(F)nc3nccnc3c2NC(C4CC4)C(F)(F)F"}, {"compound_id": 3252137, "pref_name": "PHENYLMERCURY PROPIONATE", "inchikey": "OOCYPIXCHKROMD-UHFFFAOYSA-M", "inchi": "InChI=1/C6H5.C3H6O2.Hg/c1-2-4-6-5-3-1;1-2-3(4)5;/h1-5H;2H2,1H3,(H,4,5);/q;;+1/p-1/rC6H5Hg.C3H6O2/c7-6-4-2-1-3-5-6;1-2-3(4)5/h1-5H;2H2,1H3,(H,4,5)/q+1;/p-1", "smiles": "CCC(=O)[O-].[Hg+]c1ccccc1"}, {"compound_id": 3259185, "pref_name": "2-CHLORO-6\u00df,9-DIFLUORO-11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "UMRUFBVWHMUYIH-HKXOFBAYSA-N", "inchi": "InChI=1/C25H29ClF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3", "smiles": "O=C1C=C2C(F)CC3C4CCC(OC(=O)C)(C(=O)COC(=O)C)C4(C)CC(O)C3(F)C2(C=C1Cl)C"}, {"compound_id": 3434112, "pref_name": "N'-BENZOYL-N'-TERT-BUTYL-4-CHLORO-N-(PROPYLDISULFANYL)BENZOHYDRAZIDE", "inchikey": "LHOPWBSNYIHYJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O2S2/c1-5-15-27-28-24(20(26)17-11-13-18(22)14-12-17)23(21(2,3)4)19(25)16-9-7-6-8-10-16/h6-14H,5,15H2,1-4H3", "smiles": "CCCSSN(N(C(=O)c1ccccc1)C(C)(C)C)C(=O)c2ccc(Cl)cc2"}, {"compound_id": 3243843, "pref_name": "4-OXAZOLIDINONE, 3-ETHYL-5-[(3-METHYL-2-THIAZOLIDINYLIDENE)ETHYLIDENE]-2-THIOXO-", "inchikey": "SAEAAROWQNNEDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O2S2/c1-3-13-10(14)8(15-11(13)16)4-5-9-12(2)6-7-17-9/h4-5H,3,6-7H2,1-2H3/b8-4-,9-5-", "smiles": "CCN1C(=S)O/C(=CC=C2/SCCN2C)/C1=O"}, {"compound_id": 3251691, "pref_name": "1-[4-(DIFLUOROMETHOXY)PHENYL]-2-METHYLPROPAN-1-ONE", "inchikey": "FCBDKBWPEKKACE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12F2O2/c1-7(2)10(14)8-3-5-9(6-4-8)15-11(12)13/h3-7,11H,1-2H3", "smiles": "O=C(C1=CC=C(OC(F)F)C=C1)C(C)C"}, {"compound_id": 3193819, "pref_name": "MMDA", "inchikey": "YQYUWUKDEVZFDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3", "smiles": "CC(CC1=CC2=C(C(=C1)OC)OCO2)N"}, {"compound_id": 3253448, "pref_name": "6,8-DICHLORO-2H-3,1-BENZOXAZINE-2,4(1H)-DIONE", "inchikey": "VOCGTJXVKKCXJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3Cl2NO3/c9-3-1-4-6(5(10)2-3)11-8(13)14-7(4)12/h1-2H,(H,11,13)", "smiles": "Clc1cc2c([nH]c(=O)oc2=O)c(Cl)c1"}, {"compound_id": 3202633, "pref_name": "[(3,4,5-TRIMETHOXYPHENOXY)METHYL]OXIRANE", "inchikey": "DMPSZPVEKHHIBR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O5/c1-13-10-4-8(16-6-9-7-17-9)5-11(14-2)12(10)15-3/h4-5,9H,6-7H2,1-3H3", "smiles": "O(C1=CC(OCC2OC2)=CC(OC)=C1OC)C"}, {"compound_id": 3235125, "pref_name": "CALCIUM 2,2'-({2-[BIS(CARBOXYMETHYL)AMINO]ETHYL}AZANEDIYL)DIACETATE", "inchikey": "NVTRPRFAWJGJAJ-UHFFFAOYSA-L", "inchi": "InChI=1S/C10H16N2O8.Ca/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-2", "smiles": "[Ca++].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC(O)=O"}, {"compound_id": 3193077, "pref_name": "22-[(2-METHYLBUTANOYL)OXY]-3-OXOOLEAN-12-EN-28-OIC ACID (LANTADENE C)", "inchikey": "KVXZSWTXYDUXID-IXQBYEQGSA-N", "inchi": "InChI=1S/C35H54O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h11,21,23-25,27H,10,12-20H2,1-9H3,(H,38,39)/t21-,23+,24?,25+,27+,32-,33+,34+,35-/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@@H]1CC(C[C@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C"}, {"compound_id": 2128622, "pref_name": "VALTORCITABINE", "inchikey": "VFCYZPOEGWLYRM-QCZKYFFMSA-N", "inchi": "InChI=1S/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/t8-,9+,11+,12+/m1/s1", "smiles": "CC(C)[C@H](N)C(=O)O[C@@H]1C[C@@H](n2ccc(N)nc2=O)O[C@H]1CO"}, {"compound_id": 3217407, "pref_name": "(3\u00df)-OLEAN-12-ENE-3,28-DIOL", "inchikey": "PSZDOEIIIJFCFE-OSQDELBUSA-N", "inchi": "InChI=1/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3", "smiles": "OCC12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1"}, {"compound_id": 2131962, "pref_name": "TEGOPRAZAN", "inchikey": "CLIQCDHNPDMGSL-HNNXBMFYSA-N", "inchi": "InChI=1S/C20H19F2N3O3/c1-10-23-14-6-11(20(26)25(2)3)7-17(19(14)24-10)28-15-4-5-27-16-9-12(21)8-13(22)18(15)16/h6-9,15H,4-5H2,1-3H3,(H,23,24)/t15-/m0/s1", "smiles": "Cc1nc2cc(C(=O)N(C)C)cc(O[C@H]3CCOc4cc(F)cc(F)c43)c2[nH]1"}, {"compound_id": 3247647, "pref_name": "1,2-BENZENEDICARBONITRILE", "inchikey": "XQZYPMVTSDWCCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H", "smiles": "N#Cc1ccccc1C#N"}, {"compound_id": 3208690, "pref_name": "5-CHLORO-2-NITROBENZALDEHYDE", "inchikey": "SWGPIDCNYAYXMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-4H", "smiles": "[O-][N+](=O)c1c(C=O)cc(Cl)cc1"}, {"compound_id": 3198465, "pref_name": "ISOPROPYL HYDROXYACETATE", "inchikey": "AZKIQQBSVTWCGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-4(2)8-5(7)3-6/h4,6H,3H2,1-2H3", "smiles": "CC(C)OC(=O)CO"}, {"compound_id": 3232294, "pref_name": "3-HYDROXY-2,4-DIMETHOXYBENZALDEHYDE", "inchikey": "COBXDAOIDYGHGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-7-4-3-6(5-10)9(13-2)8(7)11/h3-5,11H,1-2H3", "smiles": "COc1ccc(C=O)c(OC)c1O"}, {"compound_id": 3459020, "pref_name": "1,3-BIS(1,3-DIPHENYL-1H-PYRAZOL-4-YL)-2,3-DIHYDRO-1HNAPHTHO[1,2-E][1,3]OXAZINE", "inchikey": "WJGGRBXEDPMYBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H31N5O/c1-5-16-30(17-6-1)39-35(27-46(44-39)32-20-9-3-10-21-32)41-38-34-24-14-13-15-29(34)25-26-37(38)48-42(43-41)36-28-47(33-22-11-4-12-23-33)45-40(36)31-18-7-2-8-19-31/h1-28,41-43H", "smiles": "N1C(Oc2ccc3ccccc3c2C1c4cn(nc4c5ccccc5)c6ccccc6)c7cn(nc7c8ccccc8)c9ccccc9"}, {"compound_id": 3214753, "pref_name": "2-THIOPHENECARBOXYLIC ACID, 5-CHLORO-", "inchikey": "QZLSBOVWPHXCLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)", "smiles": "OC(=O)c1ccc(Cl)s1"}, {"compound_id": 3219548, "pref_name": "PENTYL 4-METHYLSALICYLATE", "inchikey": "VVBBTBUELOAEDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-3-4-5-8-16-13(15)11-7-6-10(2)9-12(11)14/h6-7,9,14H,3-5,8H2,1-2H3", "smiles": "CCCCCOC(=O)c1ccc(C)cc1O"}, {"compound_id": 3240069, "pref_name": "DEHYDROXYZYLEUTON SULFOXIDE", "inchikey": "KGUIRZVMBWMQQZ-RWNHWRGESA-N", "inchi": "InChI=1S/C11H12N2O2S/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)16(10)15/h2-7H,1H3,(H3,12,13,14)/t7-,16?/m0/s1", "smiles": "C[C@@H](c1cc2ccccc2s1=O)NC(=N)O"}, {"compound_id": 3208135, "pref_name": "LANSOPRAZOLE SULFIDE", "inchikey": "CCHLMSUZHFPSFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)", "smiles": "Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1"}, {"compound_id": 3193978, "pref_name": "HEXANE-3-THIOL", "inchikey": "VOIGMFQJDZTEKW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14S/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3", "smiles": "SC(CC)CCC"}, {"compound_id": 3246659, "pref_name": "VALINAMIDE", "inchikey": "XDEHMKQLKPZERH-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H12N2O/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H2,7,8)/t4-/m0/s1", "smiles": "CC(C)[C@H](N)C(N)=O"}, {"compound_id": 3197148, "pref_name": "4-BENZOYLBENZENE-1,2,3-TRIYL TRIS(6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE)", "inchikey": "IYBMFZHGMIRLPI-UHFFFAOYSA-N", "inchi": "InChI=1/C43H22N6O13S3/c44-47-31-19-15-24-27(39(31)51)9-4-12-35(24)63(54,55)60-34-22-18-30(38(50)23-7-2-1-3-8-23)42(61-64(56,57)36-13-5-10-28-25(36)16-20-32(48-45)40(28)52)43(34)62-65(58,59)37-14-6-11-29-26(37)17-21-33(49-46)41(29)53/h1-22H", "smiles": "[N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OC3=CC=C(C(=O)C=4C=CC=CC4)C(OS(=O)(=O)C=5C=CC=C6C(=O)C(=[N+]=[N-])C=CC65)=C3OS(=O)(=O)C=7C=CC=C8C(=O)C(=[N+]=[N-])C=CC87)C1=O"}, {"compound_id": 3217909, "pref_name": "SEC-BUTYL BENZOATE", "inchikey": "LSLWNAOQPPLHSW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-3-9(2)13-11(12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3", "smiles": "O=C(OC(C)CC)C=1C=CC=CC1"}, {"compound_id": 3237197, "pref_name": "ETHYL 1-{2-[(OXOLAN-2-YL)METHOXY]ETHYL}-4-PHENYLPIPERIDINE-4-CARBOXYLATE", "inchikey": "NNCOZXNZFLUYGG-UHFFFAOYSA-N", "inchi": "InChI=1/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3", "smiles": "O=C(OCC)C1(C=2C=CC=CC2)CCN(CCOCC3OCCC3)CC1"}, {"compound_id": 3228537, "pref_name": "N-[[1-(ALLYL)-2-PYRROLIDINYL]METHYL]-4-AMINO-2-METHOXY-5-NITROBENZAMIDE", "inchikey": "CHGUNJWKILZSRU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22N4O4/c1-3-6-19-7-4-5-11(19)10-18-16(21)12-8-14(20(22)23)13(17)9-15(12)24-2/h3,8-9,11H,1,4-7,10,17H2,2H3,(H,18,21)", "smiles": "O=C(NCC1N(CC=C)CCC1)C=2C=C(C(N)=CC2OC)[N+](=O)[O-]"}, {"compound_id": 3248317, "pref_name": "BENZOIC ACID, (2-CARBOXYMETHYLTHIO)-", "inchikey": "GMBZSYUPMWCDGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)", "smiles": "OC(=O)CSc1c(cccc1)C(=O)O"}, {"compound_id": 2318950, "pref_name": "XL-418", "inchikey": "IKBSEBRGSVFUHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32BrF3N8O/c1-17-19(31-6-9-36-7-2-3-8-36)14-18(21(39)4-5-26(28,29)30)15-20(17)37-10-12-38(13-11-37)25-22-23(27)34-35-24(22)32-16-33-25/h14-16,31H,2-13H2,1H3,(H,32,33,34,35)", "smiles": "Cc1c(NCCN2CCCC2)cc(C(=O)CCC(F)(F)F)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1"}, {"compound_id": 3123068, "pref_name": "FOSGONIMETON SODIUM", "inchikey": "FKDVTTURUVVCAT-HEGDDJOISA-M", "inchi": "InChI=1S/C27H45N4O8P.Na/c1-4-6-8-12-24(33)30-22(18-20-13-15-21(16-14-20)39-40(36,37)38)26(34)31-25(19(3)5-2)27(35)29-17-10-7-9-11-23(28)32;/h13-16,19,22,25H,4-12,17-18H2,1-3H3,(H2,28,32)(H,29,35)(H,30,33)(H,31,34)(H2,36,37,38);/q;+1/p-1/t19-,22-,25-;/m0./s1", "smiles": "CCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC.[Na+]"}, {"compound_id": 3444758, "pref_name": "N-(3-AMINO-3-OXOPROPYL)-4-(4-(4-(BIS(OXIRAN-2-YLMETHYL)AMINO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE", "inchikey": "OLWYJZSFPCLKDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H34N8O6/c1-32-9-16(6-21(32)25(37)29-5-4-24(28)36)30-26(38)22-7-17(10-33(22)2)31-27(39)23-8-18(11-34(23)3)35(12-19-14-40-19)13-20-15-41-20/h6-11,19-20H,4-5,12-15H2,1-3H3,(H2,28,36)(H,29,37)(H,30,38)(H,31,39)", "smiles": "Cn1cc(NC(=O)c2cc(NC(=O)c3cc(cn3C)N(CC4CO4)CC5CO5)cn2C)cc1C(=O)NCCC(=O)N"}, {"compound_id": 3196066, "pref_name": "1H-PYRROLE, 1-(PHENYLMETHYL)-", "inchikey": "FNEQHKCQXDKYEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-9H,10H2", "smiles": "C(n1cccc1)c1ccccc1"}, {"compound_id": 3212873, "pref_name": "4-AMINO-3-NITROPHENOL", "inchikey": "IQXUIDYRTHQTET-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2", "smiles": "Nc1ccc(O)cc1[N+]([O-])=O"}, {"compound_id": 3201704, "pref_name": "TOLUFAZEPAM", "inchikey": "FFZOBTGTWSRRMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20Cl2N2O3S/c1-16-6-9-18(10-7-16)32(30,31)13-12-28-22-11-8-17(25)14-20(22)24(27-15-23(28)29)19-4-2-3-5-21(19)26/h2-11,14H,12-13,15H2,1H3", "smiles": "Cc1ccc(cc1)[S](=O)(=O)CCN2C(=O)CN=C(c3ccccc3Cl)c4cc(Cl)ccc24"}, {"compound_id": 3201437, "pref_name": "GLUCOLESQUERELLIN (6-METHYLTHIOHEXYL-GS)", "inchikey": "ZAKICGFSIJSCSF-LPUQOGTASA-N", "smiles": "CSCCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3221794, "pref_name": "14-HYDROXY-3,6,9,12-TETRAOXATETRADECYL DECANOATE", "inchikey": "KNVNGOMIDQJULD-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC(=O)OCCOCCOCCOCCOCCO"}, {"compound_id": 3236668, "pref_name": "PLATYPHYLLINE", "inchikey": "BTHCJHQOYFUIMG-BBYLVHEZSA-N", "inchi": "InChI=1/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3", "smiles": "O=C1OC2CCN3CCC(COC(=O)C(O)(C)C(C)CC1=CC)C32"}, {"compound_id": 3196956, "pref_name": "[D-ASP3]MC-HARABA", "inchikey": "QGPGQAYAXHVIEF-VCTGLOHFSA-N", "inchi": "InChI=1S/C47H70N10O12/c1-9-32-43(63)53-33(19-18-26(2)23-27(3)37(69-8)24-31-15-11-10-12-16-31)28(4)40(60)55-35(45(65)66)20-21-39(59)57(7)30(6)42(62)51-29(5)41(61)54-34(17-13-14-22-50-47(48)49)44(64)56-36(46(67)68)25-38(58)52-32/h10-12,15-16,18-19,23,27-29,32-37H,6,9,13-14,17,20-22,24-25H2,1-5,7-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b19-18+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CC)NC(=O)C[C@@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3259355, "pref_name": "FUMITREMORGIN C", "inchikey": "DBEYVIGIPJSTOR-FHWLQOOXSA-N", "inchi": "InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1", "smiles": "CC(=C[C@H]1c2c(c3ccc(cc3[nH]2)OC)C[C@@H]4N1C(=O)[C@@H]5CCCN5C4=O)C"}, {"compound_id": 3428159, "pref_name": "2,2,2-TRIFLUORO-ETHANESULFONIC ACID [5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-AMIDE ", "inchikey": "ZTIJSDAZRCWHKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F3N3O2S/c16-15(17,18)8-24(22,23)21-13-6-2-3-10-11(13)4-1-5-12(10)14-7-19-9-20-14/h2-3,6-7,9,12,21H,1,4-5,8H2,(H,19,20)", "smiles": "FC(F)(F)CS(=O)(=O)Nc1cccc2C(CCCc12)c3c[nH]cn3"}, {"compound_id": 3458445, "pref_name": "N'-[1-(4-CHLOROPHENYL)ETHYLIDENE]PIPERAZINE-1-CARBOTHIOHYDRAZIDE", "inchikey": "NNZHAZLZCSHOEX-MHWRWJLKSA-N", "inchi": "InChI=1S/C13H17ClN4S/c1-10(11-2-4-12(14)5-3-11)16-17-13(19)18-8-6-15-7-9-18/h2-5,15H,6-9H2,1H3,(H,17,19)/b16-10+", "smiles": "C\\C(=N/NC(=S)N1CCNCC1)\\c2ccc(Cl)cc2"}, {"compound_id": 3222491, "pref_name": "PYRIFENOX", "inchikey": "CKPCAYZTYMHQEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3", "smiles": "CON=C(CC1=CC=CN=C1)C1=C(Cl)C=C(Cl)C=C1"}, {"compound_id": 3219952, "pref_name": "(E)-1-(3,7-DIMETHYLOCTA-2,6-DIENYL)-1H-INDOLE", "inchikey": "BRAYSEBRLMYPDQ-LFIBNONCSA-N", "inchi": "InChI=1/C18H23N/c1-15(2)7-6-8-16(3)11-13-19-14-12-17-9-4-5-10-18(17)19/h4-5,7,9-12,14H,6,8,13H2,1-3H3", "smiles": "C=1C=CC2=C(C1)C=CN2CC=C(C)CCC=C(C)C"}, {"compound_id": 3445650, "pref_name": "12-PHENYL-10,12-DIHYDRO-11H-BENZO[5,6]CHROMENO[2,3-D]PYRIMIDIN-11-ONE", "inchikey": "GAVQAZHSHHQAMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N2O2/c24-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)23-12-22-20/h1-12,17H,(H,22,23,24)", "smiles": "O=C1NC=NC2=C1C(c3ccccc3)c4c(O2)ccc5ccccc45"}, {"compound_id": 3235365, "pref_name": "(3-AMINOPROPYL)SILANETRIOL", "inchikey": "JTXUAHIMULPXKY-UHFFFAOYSA-N", "inchi": "InChI=1/C3H11NO3Si/c4-2-1-3-8(5,6)7/h5-7H,1-4H2", "smiles": "O[Si](O)(O)CCCN"}, {"compound_id": 3195774, "pref_name": "ZONIPORIDE", "inchikey": "GDXBRVCQGGKXJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N6O/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13/h1-5,8-10H,6-7H2,(H4,18,19,22,24)", "smiles": "NC(N)=NC(=O)c1cnn(c2cccc3ncccc23)c1C4CC4"}, {"compound_id": 3458769, "pref_name": "3-(4-METHOXYPHENYL)-3-OXOPROPANALTHIOSEMICARBAZONE", "inchikey": "GEDIZRJBFHZDGF-NTUHNPAUSA-N", "inchi": "InChI=1S/C11H13N3O2S/c1-16-9-4-2-8(3-5-9)10(15)6-7-13-14-11(12)17/h2-5,7H,6H2,1H3,(H3,12,14,17)/b13-7+", "smiles": "COc1ccc(cc1)C(=O)C\\C=N\\NC(=S)N"}, {"compound_id": 3204588, "pref_name": "1,1'-[[[2-(3-CHLORO-2-HYDROXYPROPOXY)PHENYL]METHYLENE]BIS(4,1-PHENYLENEOXY)]BIS[3-CHLOROPROPAN-2-OL]", "inchikey": "SNPZTKHTBSJNJI-UHFFFAOYSA-N", "inchi": "InChI=1/C28H31Cl3O6/c29-13-21(32)16-35-24-9-5-19(6-10-24)28(20-7-11-25(12-8-20)36-17-22(33)14-30)26-3-1-2-4-27(26)37-18-23(34)15-31/h1-12,21-23,28,32-34H,13-18H2", "smiles": "ClCC(O)COC1=CC=C(C=C1)C(C2=CC=C(OCC(O)CCl)C=C2)C=3C=CC=CC3OCC(O)CCl"}, {"compound_id": 3205949, "pref_name": "NORNALMEFENE O-GLUCURONIDE", "inchikey": "DKWNNQJPZBNSJW-WUDROUKASA-N", "inchi": "InChI=1S/C23H27NO9/c1-9-4-5-23(30)12-8-10-2-3-11(17-13(10)22(23,6-7-24-12)19(9)32-17)31-21-16(27)14(25)15(26)18(33-21)20(28)29/h2-3,12,14-16,18-19,21,24-27,30H,1,4-8H2,(H,28,29)/t12-,14+,15+,16-,18+,19+,21-,22+,23-/m1/s1", "smiles": "C=C1CC[C@]2([C@H]3Cc4ccc(c5c4[C@@]2(CCN3)[C@H]1O5)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3200298, "pref_name": "(3\u00df,24?)-STIGMAST-5-EN-3-OL", "inchikey": "KZJWDPNRJALLNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3", "smiles": "CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C"}, {"compound_id": 3447873, "pref_name": "OBLONGANOSIDE E", "inchikey": "OEFKFUDBPRUSIA-BDUYKSPKSA-N", "inchi": "InChI=1S/C36H56O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,21-29,37-42,44H,1,8-18H2,2-6H3/t21-,22-,23-,24+,25-,26+,27-,28?,29+,31+,32+,33-,34-,35-,36+/m1/s1", "smiles": "C[C@@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C4C5[C@](C)(O)C(=C)CC[C@@]5(CC[C@@]34C)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O"}, {"compound_id": 3203466, "pref_name": "2,2'-(TERT-BUTYLIMINO)DIETHANOL", "inchikey": "XHJGXOOOMKCJPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO2/c1-8(2,3)9(4-6-10)5-7-11/h10-11H,4-7H2,1-3H3", "smiles": "CC(C)(C)N(CCO)CCO"}, {"compound_id": 3223436, "pref_name": "(Z)-6-METHYLHEPT-3-EN-1-OL", "inchikey": "ORDORPRDJRJHON-ARJAWSKDSA-N", "inchi": "InChI=1/C8H16O/c1-8(2)6-4-3-5-7-9/h3-4,8-9H,5-7H2,1-2H3", "smiles": "CC(C)CC=C/CCO"}, {"compound_id": 3435017, "pref_name": "3-((4-CHLOROPHENYLSULFONYL)METHYL)-N4,N5-DIPROPYLISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "CGCJGDFBIGCVMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClN3O5S/c1-3-9-20-17(23)15-14(22-27-16(15)18(24)21-10-4-2)11-28(25,26)13-7-5-12(19)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,20,23)(H,21,24)", "smiles": "CCCNC(=O)c1onc(CS(=O)(=O)c2ccc(Cl)cc2)c1C(=O)NCCC"}, {"compound_id": 3220334, "pref_name": "CLOPIDOL", "inchikey": "ZDPIZLCVJAAHHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)", "smiles": "Cc1c(c(c(c(n1)C)Cl)O)Cl"}, {"compound_id": 3205592, "pref_name": "PENTAFLUOROPROPANOL", "inchikey": "COWKRCCNQSQUGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3F5O/c4-1-2(5,6)3(7,8)9/h9H,1H2", "smiles": "FCC(F)(F)C(F)(F)O"}, {"compound_id": 3259275, "pref_name": "METHYL (HYDROXYMETHYL)OCTADECANOATE", "inchikey": "CCGRKEOSPPYTAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18-21)20(22)23-2/h19,21H,3-18H2,1-2H3", "smiles": "O=C(OC)C(CO)CCCCCCCCCCCCCCCC"}, {"compound_id": 2125347, "pref_name": "TADALAFIL", "inchikey": "WOXKDUGGOYFFRN-IIBYNOLFSA-N", "inchi": "InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1", "smiles": "CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O"}, {"compound_id": 3236439, "pref_name": "EUGENIIN", "inchikey": "JCGHAEBIBSEQAD-UUUCSUBKSA-N", "smiles": "C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O"}, {"compound_id": 3204070, "pref_name": "N,N'-DI-2-THIAZOLYLETHYLENEDIAMINE", "inchikey": "KPNMIUVGCUTFQY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N4S2/c1(9-7-11-3-5-13-7)2-10-8-12-4-6-14-8/h3-6H,1-2H2,(H,9,11)(H,10,12)", "smiles": "N=1C=CSC1NCCNC2=NC=CS2"}, {"compound_id": 3213792, "pref_name": "PROPANENITRILE, 3-(10-UNDECENYLOXY)-", "inchikey": "AWVSLVUVZWTQDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25NO/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15/h2H,1,3-11,13-14H2", "smiles": "C=CCCCCCCCCCOCCC#N"}, {"compound_id": 3454701, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-CYANO-3-ETHYLGUANIDINE", "inchikey": "OEPYTVXGVHAEBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClN5/c1-2-13-10(16-7-12)15-6-8-3-4-9(11)14-5-8/h3-5H,2,6H2,1H3,(H2,13,15,16)", "smiles": "CCN\\C(=N/C#N)\\NCc1ccc(Cl)nc1"}, {"compound_id": 3205145, "pref_name": "(2-BROMO-3-NITROPHENYL) PHENYL KETONE", "inchikey": "CXJKOOUMPLYFMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8BrNO3/c14-12-10(7-4-8-11(12)15(17)18)13(16)9-5-2-1-3-6-9/h1-8H", "smiles": "[O-][N+](=O)c1cccc(C(=O)c2ccccc2)c1Br"}, {"compound_id": 3445076, "pref_name": "ISOBUTYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "KQPKKPDXBHXFLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN2O4S/c1-12(2)10-30-23(28)19-14(4)25-13(3)18(22(27)29-5)20(19)17-11-31-21(26-17)15-6-8-16(24)9-7-15/h6-9,11-12,20,25H,10H2,1-5H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OCC(C)C)C"}, {"compound_id": 3243638, "pref_name": "2-BENZYLANILINE", "inchikey": "DWOBGCPUQNFAFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10,14H2", "smiles": "Nc1c(Cc2ccccc2)cccc1"}, {"compound_id": 3236637, "pref_name": "1,1'-HEXAMETHYLENEBIS(PYRROLIDIN-2-ONE)", "inchikey": "CGJZPGDXEGFRAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N2O2/c17-13-7-5-11-15(13)9-3-1-2-4-10-16-12-6-8-14(16)18/h1-12H2", "smiles": "O=C1CCCN1CCCCCCN1CCCC1=O"}, {"compound_id": 3255387, "pref_name": "CARZELESIN", "inchikey": "BBZDXMBRAFTCAA-AREMUKBSSA-N", "inchi": "InChI=1S/C41H37ClN6O5/c1-4-47(5-2)29-13-11-24-17-35(52-33(24)18-29)39(49)44-28-12-14-30-25(15-28)16-31(46-30)40(50)48-22-26(20-42)37-32(48)19-34(38-36(37)23(3)21-43-38)53-41(51)45-27-9-7-6-8-10-27/h6-19,21,26,43,46H,4-5,20,22H2,1-3H3,(H,44,49)(H,45,51)/t26-/m1/s1", "smiles": "CCN(CC)c1ccc2cc(oc2c1)C(=O)Nc3ccc4[nH]c(cc4c3)C(=O)N5C[C@@H](CCl)c6c5cc(OC(=O)Nc7ccccc7)c8[nH]cc(C)c68"}, {"compound_id": 3431772, "pref_name": "PROPANIL", "inchikey": "LFULEKSKNZEWOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)", "smiles": "CCC(=O)Nc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3447408, "pref_name": "(E/Z)-SOXAZOL-3-YL(2-((2,3,5-TRIMETHYLPHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "NTTJNFZXIQREIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O3/c1-14-11-15(2)16(3)20(12-14)25-13-17-7-5-6-8-18(17)21(23-24-4)19-9-10-26-22-19/h5-12H,13H2,1-4H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3cc(C)cc(C)c3C"}, {"compound_id": 3205842, "pref_name": "N-[N-[(BENZYLOXY)CARBONYL]-L-VALYL]-L-TYROSINOHYDRAZIDE", "inchikey": "MXPWFEYHDRBDHR-UHFFFAOYSA-N", "inchi": "InChI=1/C22H28N4O5/c1-14(2)19(25-22(30)31-13-16-6-4-3-5-7-16)21(29)24-18(20(28)26-23)12-15-8-10-17(27)11-9-15/h3-11,14,18-19,27H,12-13,23H2,1-2H3,(H,24,29)(H,25,30)(H,26,28)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)NN)CC2=CC=C(O)C=C2)C(C)C"}, {"compound_id": 3208093, "pref_name": "1H-INDENE-6-CARBOXYLIC ACID, 3-HYDROXY-2-(3-HYDROXY-2-QUINOLINYL)-1-OXO-", "inchikey": "JBBOTEFHSNYTCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11NO5/c21-14-8-9-3-1-2-4-13(9)20-16(14)15-17(22)11-6-5-10(19(24)25)7-12(11)18(15)23/h1-8,20-21H,(H,24,25)/b16-15-", "smiles": "OC(=O)c1cc2c(cc1)C(=O)/C(=c1/[nH]c3c(cccc3)cc1O)/C2=O"}, {"compound_id": 3196272, "pref_name": "[D-LEU1,MDHA-GLUCYS(O)7]MC-LR", "inchikey": "KMKFAGRMGIMMRM-ZJDQKBGBSA-N", "inchi": "InChI=1S/C60H94N12O18S/c1-31(2)25-42-53(78)69-43(26-32(3)4)54(79)71-49(59(87)88)36(8)51(76)67-40(17-14-24-64-60(62)63)52(77)66-39(20-18-33(5)27-34(6)46(90-10)28-37-15-12-11-13-16-37)35(7)50(75)68-41(57(83)84)21-23-48(74)72(9)45(55(80)70-42)30-91(89)29-44(58(85)86)65-47(73)22-19-38(61)56(81)82/h11-13,15-16,18,20,27,31-32,34-36,38-46,49H,14,17,19,21-26,28-30,61H2,1-10H3,(H,65,73)(H,66,77)(H,67,76)(H,68,75)(H,69,78)(H,70,80)(H,71,79)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H4,62,63,64)/b20-18+,33-27+/t34-,35-,36-,38-,39-,40-,41+,42+,43-,44-,45?,46-,49+,91?/m0/s1", "smiles": "O=C(N(C1([H])CS(C[C@@H](C(O)=O)NC(CC[C@H](N)C(O)=O)=O)=O)C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](NC([C@@H](CC(C)C)NC1=O)=O)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3454307, "pref_name": "METHYL 6-(5-(2-(METHYLTHIO)ETHYL)-2-THIOXOIMIDAZOLIDIN-4-YL)HEXANOATE", "inchikey": "YFIKKJICOIKHTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2O2S2/c1-17-12(16)7-5-3-4-6-10-11(8-9-19-2)15-13(18)14-10/h10-11H,3-9H2,1-2H3,(H2,14,15,18)", "smiles": "COC(=O)CCCCCC1NC(=S)NC1CCSC"}, {"compound_id": 3431745, "pref_name": "4-BENZHYDRYL-5-(PIPERIDIN-4-YL)ISOXAZOL-3-OL", "inchikey": "BPGXJIUWJBHGIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O2/c24-21-19(20(25-23-21)17-11-13-22-14-12-17)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,22H,11-14H2,(H,23,24)", "smiles": "Oc1noc(C2CCNCC2)c1C(c3ccccc3)c4ccccc4"}, {"compound_id": 3434449, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 4-CHLOROBENZOATE", "inchikey": "OGNRGXRCXBOCFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22ClNO4/c1-14-3-4-15(2)19(13-14)20-21(30-23(29)16-5-7-17(25)8-6-16)24(26-22(20)28)11-9-18(27)10-12-24/h3-8,13H,9-12H2,1-2H3,(H,26,28)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)c3ccc(Cl)cc3)C4(CCC(=O)CC4)NC2=O"}, {"compound_id": 2126500, "pref_name": "DOMATINOSTAT", "inchikey": "PRXXYMVLYKJITB-IZZDOVSWSA-N", "inchi": "InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+", "smiles": "Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1"}, {"compound_id": 3441872, "pref_name": "(S)-2-((S)-3-(1H-INDOL-3-YL)-2-(4-METHYLPHENYLSULFONAMIDO)PROPANAMIDO)-6-AMINO-N-((4S,7S,10S,13S,16S,19S,22S,25S,28S)-10,19,22-TRIS(4-AMINOBUTYL)-25-BENZYL-16-SEC-BUTYL-4-CARBAMOYL-13-ISOBUTYL-7-ISOPROPYL-2,30-DIMETHYL-6,9,12,15,18,21,24,27-OCTAOXO-5,8,11,14,17,20,23,26-OCTAAZAHENTRIACONTAN-28-YL)HEXANAMIDE", "inchikey": "VUAAQDAZXMDMSS-KDBSVTHLSA-N", "inchi": "InChI=1S/C80H129N17O13S/c1-12-53(11)69(80(108)94-65(44-50(6)7)75(103)89-61(32-20-24-40-83)73(101)95-68(51(8)9)79(107)91-63(70(85)98)42-48(2)3)96-74(102)62(33-21-25-41-84)87-71(99)59(30-18-22-38-81)88-77(105)66(45-54-26-14-13-15-27-54)93-76(104)64(43-49(4)5)92-72(100)60(31-19-23-39-82)90-78(106)67(46-55-47-86-58-29-17-16-28-57(55)58)97-111(109,110)56-36-34-52(10)35-37-56/h13-17,26-29,34-37,47-51,53,59-69,86,97H,12,18-25,30-33,38-46,81-84H2,1-11H3,(H2,85,98)(H,87,99)(H,88,105)(H,89,103)(H,90,106)(H,91,107)(H,92,100)(H,93,104)(H,94,108)(H,95,101)(H,96,102)/t53-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c4ccc(C)cc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 3436570, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(2-METHOXYPHENYL)UREA", "inchikey": "SGSXODXYMGXNIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O2S/c1-20-12-8-4-2-6-10(12)16-14(19)18-15-17-11-7-3-5-9-13(11)21-15/h2-9H,1H3,(H2,16,17,18,19)", "smiles": "COc1ccccc1NC(=O)Nc2nc3ccccc3s2"}, {"compound_id": 3240814, "pref_name": "DRIBENDAZOLE", "inchikey": "LRPJFWDUBNJJKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H2,16,17,18,19)", "smiles": "COC(=O)Nc1[nH]c2cc(SC3CCCCC3)ccc2n1"}, {"compound_id": 3193814, "pref_name": "4-METHYLHEPTANOIC ACID", "inchikey": "LXHFVSWWDNNDPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-3-4-7(2)5-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)", "smiles": "CCCC(C)CCC(=O)O"}, {"compound_id": 3123084, "pref_name": "ATUZAGINSTAT", "inchikey": "OLIMBXKACVCIMM-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H25F3N2O3/c20-13-8-9-14(21)18(17(13)22)27-11-16(25)15(7-3-4-10-23)24-19(26)12-5-1-2-6-12/h8-9,12,15H,1-7,10-11,23H2,(H,24,26)/t15-/m0/s1", "smiles": "NCCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)ccc(F)c1F"}, {"compound_id": 3218656, "pref_name": "1-(P-METHYLBENZYL)CYCLOPROPANECARBOXYLIC ACID", "inchikey": "HJWBQCOOUNIZPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-9-2-4-10(5-3-9)8-12(6-7-12)11(13)14/h2-5H,6-8H2,1H3,(H,13,14)", "smiles": "Cc1ccc(CC2(CC2)C(=O)O)cc1"}, {"compound_id": 3448640, "pref_name": "MELIARTENIN", "inchikey": "NQVQTSVUXGDIAQ-YHZYXLQZSA-N", "inchi": "InChI=1S/C28H36O10/c1-12(29)37-18-9-17(31)27-11-36-23(34)24(18,2)15(27)8-16(30)26(4)21(27)20(32)22(33)25(3)14(13-5-6-35-10-13)7-19-28(25,26)38-19/h5-6,10,14-21,23,30-32,34H,7-9,11H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,23?,24+,25+,26+,27+,28+/m0/s1", "smiles": "CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]4(C)[C@@H]3[C@H](O)C(=O)[C@@]5(C)[C@@H](C[C@H]6O[C@@]456)c7cocc7"}, {"compound_id": 2125341, "pref_name": "SUNITINIB MALATE", "inchikey": "LBWFXVZLPYTWQI-IPOVEDGCSA-N", "inchi": "InChI=1S/C22H27FN4O2.C4H6O5/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;5-2(4(8)9)1-3(6)7/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);2,5H,1H2,(H,6,7)(H,8,9)/b17-12-;/t;2-/m.0/s1", "smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O"}, {"compound_id": 2132199, "pref_name": "CHLOROQUINE", "inchikey": "WHTVZRBIWZFKQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)", "smiles": "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12"}, {"compound_id": 3227775, "pref_name": "RANITIDINE TP 27", "inchikey": "QKIVBPDGTPLSMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O3S/c1-13-6-9-2-3-10(18-9)8-19-5-4-14-11(12)7-15(16)17/h2-3,7,13-14H,4-6,8,12H2,1H3", "smiles": "S(CCNC(N)=CN(=O)=O)Cc1oc(CNC)cc1"}, {"compound_id": 3233544, "pref_name": "5,5-DIBUTYL-3,3,7,7-TETRAMETHOXY-2,4,6,8-TETRAOXA-3,7-DISILA-5-STANNANONANE", "inchikey": "KDBDGXGCXZIIDT-UHFFFAOYSA-N", "inchi": "InChI=1/2C4H9.2C3H9O4Si.Sn/c2*1-3-4-2;2*1-5-8(4,6-2)7-3;/h2*1,3-4H2,2H3;2*1-3H3;/q;;2*-1;+2/rC14H36O8Si2Sn/c1-9-11-13-25(14-12-10-2,21-23(15-3,16-4)17-5)22-24(18-6,19-7)20-8/h9-14H2,1-8H3", "smiles": "O(C)[Si](OC)(OC)O[Sn](O[Si](OC)(OC)OC)(CCCC)CCCC"}, {"compound_id": 3216475, "pref_name": "ETHYL 2-HYDROXY-4-METHYLBENZOATE", "inchikey": "QABFSRANYBCWPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h4-6,11H,3H2,1-2H3", "smiles": "CCOC(=O)C1=C(C=C(C=C1)C)O"}, {"compound_id": 3193694, "pref_name": "S-(4-NITROBENZYL)GLUTATHIONE", "inchikey": "OAWORKDPTSAMBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)", "smiles": "c1cc(ccc1CSCC(C(=NCC(=O)O)O)N=C(CCC(C(=O)O)N)O)N(=O)=O"}, {"compound_id": 3452422, "pref_name": "4-(4-BENZO[4,5]IMIDAZO[1,2-C]QUINAZOLINE-6-YL)PHENYL-4-METHYLBENZENESULFONATE", "inchikey": "CPRFNECFDFOUCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19N3O3S/c1-18-10-16-21(17-11-18)34(31,32)33-20-14-12-19(13-15-20)26-28-23-7-3-2-6-22(23)27-29-24-8-4-5-9-25(24)30(26)27/h2-17H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)c3nc4ccccc4c5nc6ccccc6n35"}, {"compound_id": 3457078, "pref_name": "6-METHOXY-2,2,5-TRIMETHYL-7-(PROP-2-YNYLOXY)-2H-CHROMENE", "inchikey": "BQVBBUMCYMCPKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O3/c1-6-9-18-14-10-13-12(11(2)15(14)17-5)7-8-16(3,4)19-13/h1,7-8,10H,9H2,2-5H3", "smiles": "COc1c(C)c2C=CC(C)(C)Oc2cc1OCC#C"}, {"compound_id": 3458418, "pref_name": "3-((3-(3-AMINOBENZYL)-4-BENZYL-5-HYDROXY-2-OXO-6-PHENETHYLTETRAHYDROPYRIMIDIN-1(2H)-YL)METHYL)BENZONITRILE", "inchikey": "DFGJLUJLBXTMOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34N4O2/c35-22-27-13-7-14-28(19-27)23-37-31(18-17-25-9-3-1-4-10-25)33(39)32(21-26-11-5-2-6-12-26)38(34(37)40)24-29-15-8-16-30(36)20-29/h1-16,19-20,31-33,39H,17-18,21,23-24,36H2", "smiles": "Nc1cccc(CN2C(Cc3ccccc3)C(O)C(CCc4ccccc4)N(Cc5cccc(c5)C#N)C2=O)c1"}, {"compound_id": 3260603, "pref_name": "PENTAMETHYLMELAMINE HYDROCHLORIDE", "inchikey": "XIFVTSIIYVGRHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N6/c1-9-6-10-7(13(2)3)12-8(11-6)14(4)5/h1-5H3,(H,9,10,11,12)", "smiles": "[H+].[Cl-].CNc1nc(nc(n1)N(C)C)N(C)C"}, {"compound_id": 3200886, "pref_name": "2-BROMO-1-(3-(PHENYLMETHOXY)PHENYL)ETHAN-1-ONE", "inchikey": "GFZOJLIHCWKKPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13BrO2/c16-10-15(17)13-7-4-8-14(9-13)18-11-12-5-2-1-3-6-12/h1-9H,10-11H2", "smiles": "BrCC(=O)c1cc(OCc2ccccc2)ccc1"}, {"compound_id": 3436446, "pref_name": "6-ETHYL-3-[1-(4-ISOBUTYLPHENYL)ETHYL]-6-ETHYL-[1,2,4]-TRIAZOLO[3,4-B]-[1,3,4]-THIADIAZOLE", "inchikey": "LPKRJPBCICMPQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4S/c1-5-15-20-21-16(18-19-17(21)22-15)12(4)14-8-6-13(7-9-14)10-11(2)3/h6-9,11-12H,5,10H2,1-4H3", "smiles": "CCc1nn2c(nnc2s1)C(C)c3ccc(CC(C)C)cc3"}, {"compound_id": 3238843, "pref_name": "N,N-DIETHYL-2-ISOPROPYL-5-METHYLCYCLOHEXANECARBOXAMIDE", "inchikey": "BSGVGVMGCACGDE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H29NO/c1-6-16(7-2)15(17)14-10-12(5)8-9-13(14)11(3)4/h11-14H,6-10H2,1-5H3", "smiles": "O=C(N(CC)CC)C1CC(C)CCC1C(C)C"}, {"compound_id": 3460244, "pref_name": "4-(1-(2,4-DICHLOROBENZYL)-4,5-DIMETHOXY-1H-INDOL-3-YL)-2-HYDROXY-4-OXOBUT-2-ENOIC ACID", "inchikey": "ZVNKSLBRWMTGSQ-IUXPMGMMSA-N", "inchi": "InChI=1S/C21H17Cl2NO6/c1-29-18-6-5-15-19(20(18)30-2)13(16(25)8-17(26)21(27)28)10-24(15)9-11-3-4-12(22)7-14(11)23/h3-8,10,26H,9H2,1-2H3,(H,27,28)/b17-8-", "smiles": "COc1ccc2c(c1OC)c(cn2Cc3ccc(Cl)cc3Cl)C(=O)\\C=C(/O)\\C(=O)O"}, {"compound_id": 3204642, "pref_name": "HEXANAL", "inchikey": "JARKCYVAAOWBJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3", "smiles": "CCCCCC=O"}, {"compound_id": 3431860, "pref_name": "N'-((5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-4-METHOXYBENZOHYDRAZIDE ", "inchikey": "UILHXRFBPHJZLB-CIAFOILYSA-N", "inchi": "InChI=1S/C19H17ClN4O2/c1-13-17(18(20)24(23-13)15-6-4-3-5-7-15)12-21-22-19(25)14-8-10-16(26-2)11-9-14/h3-12H,1-2H3,(H,22,25)/b21-12+", "smiles": "COc1ccc(cc1)C(=O)N\\N=C\\c2c(C)nn(c2Cl)c3ccccc3"}, {"compound_id": 3452826, "pref_name": "(2S,3R)-2-(1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDROQUINOLINE-3-CARBOXAMIDO)-3-METHYLPENTANOIC ACID", "inchikey": "KZWHHLLFUOKGPX-BMIGLBTASA-N", "inchi": "InChI=1S/C19H21F3N2O4/c1-4-10(3)15(18(27)28)23-17(26)13-9-24(5-2)14-8-11(19(20,21)22)6-7-12(14)16(13)25/h6-10,15H,4-5H2,1-3H3,(H,23,26)(H,27,28)/t10-,15+/m1/s1", "smiles": "CC[C@@H](C)[C@H](NC(=O)C1=CN(CC)c2cc(ccc2C1=O)C(F)(F)F)C(=O)O"}, {"compound_id": 3204117, "pref_name": "3-(HEXYLTHIO)PROPIONIC ACID", "inchikey": "NKECJPAGCPRNDI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2S/c1-2-3-4-5-7-12-8-6-9(10)11/h2-8H2,1H3,(H,10,11)", "smiles": "O=C(O)CCSCCCCCC"}, {"compound_id": 3255462, "pref_name": "(2S)-2-AMINO-5-[[(2R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(2-PHENYLETHYLCARBAMOTHIOYLSULFANYL)PROPAN-2-YL]AMINO]-5-OXOPENTANOIC ACID", "inchikey": "CWQOXGNRTBQTID-KBPBESRZSA-N", "inchi": "InChI=1S/C19H25N4O6S2/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1", "smiles": "c1ccc(cc1)CCN=C([S])SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O"}, {"compound_id": 3453698, "pref_name": "METHYL 2-(2-((3-(4'-CHLOROBIPHENYL-4-YL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "TZGLHOYXISAWKN-XIEYBQDHSA-N", "inchi": "InChI=1S/C28H25ClN2O4/c1-31-27(35-17-22-6-4-5-7-24(22)25(18-33-2)28(32)34-3)16-26(30-31)21-10-8-19(9-11-21)20-12-14-23(29)15-13-20/h4-16,18H,17H2,1-3H3/b25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(cc3)c4ccc(Cl)cc4"}, {"compound_id": 3449702, "pref_name": "5-PHENYLPYRIMIDIN-4-YLHYDRAZINE", "inchikey": "OYAWAJSYDFXHKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N4/c11-14-10-9(6-12-7-13-10)8-4-2-1-3-5-8/h1-7H,11H2,(H,12,13,14)", "smiles": "NNc1ncncc1c2ccccc2"}, {"compound_id": 3225046, "pref_name": "PECTOLINARIGENIN", "inchikey": "GPQLHGCIAUEJQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3", "smiles": "COc1ccc(cc1)c1cc(=O)c2c(o1)cc(O)c(OC)c2O"}, {"compound_id": 3460099, "pref_name": "1-(2-(4-CHLOROPHENYL)-1H-IMIDAZOL-1-YL)-3-O-TOLYLTHIOUREA", "inchikey": "ZKALLVWXRXYOHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN4S/c1-12-4-2-3-5-15(12)20-17(23)21-22-11-10-19-16(22)13-6-8-14(18)9-7-13/h2-11H,1H3,(H2,20,21,23)", "smiles": "Cc1ccccc1NC(=S)Nn2ccnc2c3ccc(Cl)cc3"}, {"compound_id": 3259466, "pref_name": "BENZENE, 1-CHLORO-4-(4-NITROPHENOXY)- (9CI)", "inchikey": "GDEZSMXXDMVYHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNO3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H", "smiles": "[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2)cc1"}, {"compound_id": 3213858, "pref_name": "N'-ETHYL-N,N-DIPHENYLUREA", "inchikey": "DIPWJRHVODJXKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O/c1-2-16-15(18)17(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,16,18)", "smiles": "CCNC(=O)N(c1ccccc1)c1ccccc1"}, {"compound_id": 2320021, "pref_name": "ILX23-7553", "inchikey": "JKFZMIQMKFWJAY-RQJQXFIZSA-N", "inchi": "InChI=1S/C27H38O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-12,18,22,24-25,28-30H,2,7-9,13,15-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,24+,25+,27-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O"}, {"compound_id": 3456958, "pref_name": "1-(4-CHLORO-2-FLUOROPHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "WPCDJTIPGVMACI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClF3N3O/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2ccc(Cl)cc2F"}, {"compound_id": 3225286, "pref_name": "4-AMINO-6-ETHOXY-O-CRESOL HYDROCHLORIDE", "inchikey": "PTBSODCCAURXBW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO2.ClH/c1-3-12-8-5-7(10)4-6(2)9(8)11;/h4-5,11H,3,10H2,1-2H3;1H", "smiles": "Cl.OC1=C(OCC)C=C(N)C=C1C"}, {"compound_id": 3228497, "pref_name": "BROMUCONAZOLE", "inchikey": "HJJVPARKXDDIQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2", "smiles": "C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br"}, {"compound_id": 3255693, "pref_name": "DIETHYL ((5-BROMO-1H-INDOL-3-YL)METHYLENE)MALONATE", "inchikey": "XFWAGGLINZUVII-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16BrNO4/c1-3-21-15(19)13(16(20)22-4-2)7-10-9-18-14-6-5-11(17)8-12(10)14/h5-9,18H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(=Cc1c[nH]c2ccc(Br)cc12)C(=O)OCC"}, {"compound_id": 3195039, "pref_name": "FWA 1                      ", "inchikey": "YGUMVDWOQQJBGA-QXMHVHEDSA-N", "inchi": "InChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11-", "smiles": "c1ccc(cc1)Nc2nc(nc(n2)N3CCOCC3)Nc4ccc(c(c4)S(=O)(=O)O)/C=Cc5ccc(cc5S(=O)(=O)O)Nc6nc(nc(n6)N7CCOCC7)Nc8ccccc8"}, {"compound_id": 3451800, "pref_name": "3,3'-(METHYLENEDI-1,4-PHENYLENE)BIS[4-(PIPERAZIN-1-YLMETHYL)SYDNONE]", "inchikey": "PNUGTUHYVJTSIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32N8O4/c36-26-24(18-32-13-9-28-10-14-32)34(30-38-26)22-5-1-20(2-6-22)17-21-3-7-23(8-4-21)35-25(27(37)39-31-35)19-33-15-11-29-12-16-33/h1-8,28-29H,9-19H2", "smiles": "[O-]c1on[n+](c1CN2CCNCC2)c3ccc(Cc4ccc(cc4)[n+]5noc([O-])c5CN6CCNCC6)cc3"}, {"compound_id": 3198011, "pref_name": "4-HYDROXYTRIAZOLAM", "inchikey": "YUQRFPYHTPARRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N4O/c1-9-21-22-16-17(24)20-15(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)23(9)16/h2-8,17,24H,1H3", "smiles": "Cc1nnc2C(N=C(c3ccccc3Cl)c3cc(ccc3n12)Cl)O"}, {"compound_id": 3458774, "pref_name": "3-(4-ISOPROPOXYPHENYL)-3-OXOPROPANAL O-METHYLOXIME", "inchikey": "JHXSJLSZKQDMEO-NTEUORMPSA-N", "inchi": "InChI=1S/C13H17NO3/c1-10(2)17-12-6-4-11(5-7-12)13(15)8-9-14-16-3/h4-7,9-10H,8H2,1-3H3/b14-9+", "smiles": "CO\\N=C\\CC(=O)c1ccc(OC(C)C)cc1"}, {"compound_id": 3438208, "pref_name": "2-{2-[(1-PHENYL-3-(THIOPHEN-2-YL)-1H-PYRAZOL-4-YL)METHYLENE]HYDRAZINYL}THIAZOLO[4,5-B]QUINOXALINE", "inchikey": "QXHWDCMHHVPJGV-CFRMEGHHSA-N", "inchi": "InChI=1S/C23H15N7S2/c1-2-7-16(8-3-1)30-14-15(20(29-30)19-11-6-12-31-19)13-24-28-23-27-21-22(32-23)26-18-10-5-4-9-17(18)25-21/h1-14H,(H,25,27,28)/b24-13-", "smiles": "N(\\N=C/c1cn(nc1c2cccs2)c3ccccc3)c4nc5nc6ccccc6nc5s4"}, {"compound_id": 3444337, "pref_name": "1-((E)-1,3-DIPHENYLALLYLIDENE)-2-PHENYLHYDRAZINE", "inchikey": "MPGPJPXYUJRNIY-BWKRGVPMSA-N", "inchi": "InChI=1S/C21H18N2/c1-4-10-18(11-5-1)16-17-21(19-12-6-2-7-13-19)23-22-20-14-8-3-9-15-20/h1-17,22H/b17-16+,23-21-", "smiles": "N(\\N=C(\\C=C\\c1ccccc1)/c2ccccc2)c3ccccc3"}, {"compound_id": 3460217, "pref_name": "(17E)-1-ETHYL-1,4-DIHYDRO-7-METHYL-N'-((Z)-3,7-DIMETHYLOCTA-2,6-DIENYLIDENE)-4-OXO-1,8-NAPHTHYRIDINE-3-CARBOHYDRAZIDE", "inchikey": "NPVCCSUPAJCFNM-RYMQJFMGSA-N", "inchi": "InChI=1S/C22H28N4O2/c1-6-26-14-19(20(27)18-11-10-17(5)24-21(18)26)22(28)25-23-13-12-16(4)9-7-8-15(2)3/h8,10-14H,6-7,9H2,1-5H3,(H,25,28)/b16-12+,23-13-", "smiles": "CCN1C=C(C(=O)N\\N=C/C=C(\\C)/CCC=C(C)C)C(=O)c2ccc(C)nc12"}, {"compound_id": 3429047, "pref_name": "2-{4-[4'-CHLORO-4-(4-HYDROXYPIPERIDINE-1-CARBONYL)BIPHENYL-2-YLMETHOXY]-2-FLUOROPHENYL}-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "GVEQGAVYRVXEKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H37ClFN3O5/c40-28-10-6-24(7-11-28)32-13-8-25(38(46)43-18-16-30(45)17-19-43)20-27(32)23-49-31-12-14-33(34(41)22-31)37-42-35-21-26(39(47)48)9-15-36(35)44(37)29-4-2-1-3-5-29/h6-15,20-22,29-30,45H,1-5,16-19,23H2,(H,47,48)", "smiles": "OC1CCN(CC1)C(=O)c2ccc(c(COc3ccc(c(F)c3)c4nc5cc(ccc5n4C6CCCCC6)C(=O)O)c2)c7ccc(Cl)cc7"}, {"compound_id": 3195160, "pref_name": "2-ETHYL-1-HEXANOL", "inchikey": "YIWUKEYIRIRTPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3", "smiles": "CCCCC(CC)CO"}, {"compound_id": 3228457, "pref_name": "ACETAMIDE, N-(2-BENZOYL-4-CHLOROPHENYL)-2-CHLORO-", "inchikey": "HDXLZRWEZZFDKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2NO2/c16-9-14(19)18-13-7-6-11(17)8-12(13)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)", "smiles": "ClCC(=O)Nc1c(cc(Cl)cc1)C(=O)c1ccccc1"}, {"compound_id": 3213579, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2-(BROMOMETHYL)-", "inchikey": "UUSLLECLCKTJQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6BrNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2", "smiles": "BrCN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3208048, "pref_name": "COLFENAMATE", "inchikey": "QNIUBYBLEIJTNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F3N2O3/c17-16(18,19)10-4-3-5-11(8-10)21-13-7-2-1-6-12(13)15(23)24-9-14(20)22/h1-8,21H,9H2,(H2,20,22)", "smiles": "NC(=O)COC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F"}, {"compound_id": 3233551, "pref_name": "QUINALIZARIN", "inchikey": "VBHKTXLEJZIDJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H", "smiles": "Oc1ccc2C(=O)c3c(c(O)ccc3O)C(=O)c2c1O"}, {"compound_id": 3215307, "pref_name": "6,8-DIBROMO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE", "inchikey": "RQJFMNQNCRVVFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Br2NO2/c9-5-1-4-3-13-8(12)11-7(4)6(10)2-5/h1-2H,3H2,(H,11,12)", "smiles": "Brc1cc(Br)c2NC(=O)OCc2c1"}, {"compound_id": 3214043, "pref_name": "1-AMINO-2,4-DIBROMOANTHRAQUINONE", "inchikey": "ZINRVIQBCHAZMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Br)cc1Br"}, {"compound_id": 3122931, "pref_name": "CABAMIQUINE", "inchikey": "BENUHBSJOJMZEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31FN4O2/c28-22-7-8-25-23(17-22)24(27(33)29-9-12-31-10-1-2-11-31)18-26(30-25)21-5-3-20(4-6-21)19-32-13-15-34-16-14-32/h3-8,17-18H,1-2,9-16,19H2,(H,29,33)", "smiles": "O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12"}, {"compound_id": 3226380, "pref_name": "PROPYL 2,4-DICHLORO-3-OXOBUTYRATE", "inchikey": "PWBGADFQZYEPHY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10Cl2O3/c1-2-3-12-7(11)6(9)5(10)4-8/h6H,2-4H2,1H3", "smiles": "O=C(OCCC)C(Cl)C(=O)CCl"}, {"compound_id": 3230942, "pref_name": "IMIPROTHRIN", "inchikey": "VPRAQYXPZIFIOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3", "smiles": "O=C(OCN1C(=O)CN(C1=O)CC#C)C2C(C=C(/C)C)C2(C)C"}, {"compound_id": 3431669, "pref_name": "5-(NAPHTHALEN-1-YL)-1,3,4-OXADIAZOLE-2(3H)-THIONE ", "inchikey": "QPQZHFCLUMQFBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2OS/c16-12-14-13-11(15-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,14,16)", "smiles": "S=C1NN=C(O1)c2cccc3ccccc23"}, {"compound_id": 3238037, "pref_name": "SPIRO[3H-2,1-BENZOXATHIOLE-3,9'-[9H]XANTHENE]-3',4',5',6'-TETROL, 2',7'-DIBROMO-, 1,1-DIOXIDE", "inchikey": "QFXYYBXMARTXHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H", "smiles": "Oc1c(O)c2c(cc1Br)C1(OS(=O)(=O)c3c1cccc3)c1c(O2)c(O)c(O)c(Br)c1"}, {"compound_id": 3429864, "pref_name": "DEGUELIN", "inchikey": "ORDAZKGHSNRHTD-UXHICEINSA-N", "inchi": "InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1", "smiles": "COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5ccc4C(=O)[C@H]3c2cc1OC"}, {"compound_id": 3224007, "pref_name": "CALCIUM BIS[4-[[1-[[(4-METHOXYPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]-3-NITROBENZENESULPHONATE]", "inchikey": "LJZNJAZFGMKGKA-UHFFFAOYSA-L", "inchi": "InChI=1/2C17H16N4O8S.Ca/c2*1-10(22)16(17(23)18-11-3-5-12(29-2)6-4-11)20-19-14-8-7-13(30(26,27)28)9-15(14)21(24)25;/h2*3-9,16H,1-2H3,(H,18,23)(H,26,27,28);/q;;+2/p-2", "smiles": "[Ca+2].O=C(NC1=CC=C(OC)C=C1)C(N=NC2=CC=C(C=C2[N+](=O)[O-])S(=O)(=O)[O-])C(=O)C.O=C(NC1=CC=C(OC)C=C1)C(N=NC2=CC=C(C=C2[N+](=O)[O-])S(=O)(=O)[O-])C(=O)C"}, {"compound_id": 3257221, "pref_name": "8ALPHA-HYDROXY-DELTA-9-TETRAHYDROCANNABINOL", "inchikey": "INKUWBOHCFHXTJ-PWZMFNOBSA-N", "inchi": "InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15-,16?,17-/m1/s1", "smiles": "CCCCCc1cc(c2[C@@H]3C=C(C)[C@@H](CC3C(C)(C)Oc2c1)O)O"}, {"compound_id": 3259808, "pref_name": "2-[(TERT-BUTYL)AZO]-2-METHYLBUTYRONITRILE", "inchikey": "JZDHUYKBYNFYAB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17N3/c1-6-9(5,7-10)12-11-8(2,3)4/h6H2,1-5H3", "smiles": "N#CC(N=NC(C)(C)C)(C)CC"}, {"compound_id": 3438576, "pref_name": "4-FLUORO-N'-(4-FLUOROBENZYLIDENE)BENZOHYDRAZIDE", "inchikey": "DUSPIRYSQZVKSA-RQZCQDPDSA-N", "inchi": "InChI=1S/C14H10F2N2O/c15-12-5-1-10(2-6-12)9-17-18-14(19)11-3-7-13(16)8-4-11/h1-9H,(H,18,19)/b17-9+", "smiles": "Fc1ccc(\\C=N\\NC(=O)c2ccc(F)cc2)cc1"}, {"compound_id": 3216778, "pref_name": "METHOXY-MORPHOLINYL-DOXORUBICIN", "inchikey": "CTMCWCONSULRHO-UHQPFXKFSA-N", "inchi": "InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1", "smiles": "CO[C@@H]1CN(CCO1)[C@H]2C[C@@H](O[C@@H](C)[C@H]2O)O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO"}, {"compound_id": 3194459, "pref_name": "1-O-[2-HYDROXY-3-[METHYLOLEOYLAMINO]PROPYL]-D-GLUCITOL", "inchikey": "VJHYYBIDDWKXPB-HTTMTSDPSA-N", "inchi": "InChI=1/C28H55NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(34)29(2)19-23(31)21-37-22-25(33)28(36)27(35)24(32)20-30/h10-11,23-25,27-28,30-33,35-36H,3-9,12-22H2,1-2H3", "smiles": "O=C(N(C)CC(O)COCC(O)C(O)C(O)C(O)CO)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3250077, "pref_name": "P-IOPHENDYLATE", "inchikey": "LAYLQVBQIBQVLL-UHFFFAOYNA-N", "inchi": "InChI=1S/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-12-14-18(20)15-13-17/h12-16H,3-11H2,1-2H3/t16-/m1/s1", "smiles": "CCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1"}, {"compound_id": 3444623, "pref_name": "(Z)-9-(4-AMMONIUMHYDROCHLORIDE-2-BUTENYL)HYPOXANTHINE", "inchikey": "NBLWWSYEAPOIDK-ODZAUARKSA-N", "inchi": "InChI=1S/C9H11N5O.ClH/c10-3-1-2-4-14-6-13-7-8(14)11-5-12-9(7)15;/h1-2,5-6H,3-4,10H2,(H,11,12,15);1H/b2-1-;", "smiles": "Cl.NC\\C=C/Cn1cnc2C(=O)NC=Nc12"}, {"compound_id": 3212092, "pref_name": "LINALYL FORMATE", "inchikey": "JZOCDHMHLGUPFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3", "smiles": "CC(C)=CCCC(C)(OC=O)C=C"}, {"compound_id": 3207720, "pref_name": "5-ETHENYL-2-PYRROLIDINONE", "inchikey": "OYVDXEVJHXWJAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO/c1-2-5-3-4-6(8)7-5/h2,5H,1,3-4H2,(H,7,8)", "smiles": "C=CC1CCC(=O)N1"}, {"compound_id": 2319892, "pref_name": "BILB-1941", "inchikey": "JBSNALXXNTWUEC-SFQUDFHCSA-N", "inchi": "InChI=1S/C34H34N4O4/c1-38-28-21-24(13-16-26(28)30(23-7-2-3-8-23)31(38)27-9-4-5-20-35-27)32(41)37-34(18-6-19-34)33(42)36-25-14-10-22(11-15-25)12-17-29(39)40/h4-5,9-17,20-21,23H,2-3,6-8,18-19H2,1H3,(H,36,42)(H,37,41)(H,39,40)/b17-12+", "smiles": "Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21"}, {"compound_id": 3457005, "pref_name": "DIMETHYL FURAN-2-CARBONYLPHOSPHONATE", "inchikey": "BBHVGPZHALKGLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9O5P/c1-10-13(9,11-2)7(8)6-4-3-5-12-6/h3-5H,1-2H3", "smiles": "COP(=O)(OC)C(=O)c1occc1"}, {"compound_id": 3228462, "pref_name": "2-METHYLACETOPHENONE", "inchikey": "YXWWHNCQZBVZPV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3", "smiles": "O=C(C=1C=CC=CC1C)C"}, {"compound_id": 2122888, "pref_name": "AFATINIB DIMALEATE", "inchikey": "USNRYVNRPYXCSP-JUGPPOIOSA-N", "inchi": "InChI=1S/C24H25ClFN5O3.2C4H4O4/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15;2*5-3(6)1-2-4(7)8/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29);2*1-2H,(H,5,6)(H,7,8)/b4-3+;2*2-1-/t16-;;/m0../s1", "smiles": "CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3247984, "pref_name": "JANTHITREM G", "inchikey": "PGYSJEQVCATFBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3", "smiles": "CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O"}, {"compound_id": 3231548, "pref_name": "METHANAMINIUM, N,N,N-TRIMETHYL-, 1,2-BENZENEDICARBOXYLATE (1:1)", "inchikey": "KQTFRASJMFIJPC-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H6O4.C4H12N/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3)4/h1-4H,(H,9,10)(H,11,12);1-4H3/q;+1/p-1", "smiles": "C(C=1C(C(=O)[O-])=CC=CC1)(=O)O.C[N+](C)(C)C"}, {"compound_id": 3257647, "pref_name": "4-PYRIDINEPROPANOL", "inchikey": "PZVZGDBCMQBRMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c10-7-1-2-8-3-5-9-6-4-8/h3-6,10H,1-2,7H2", "smiles": "OCCCc1ccncc1"}, {"compound_id": 2321818, "pref_name": "ETHYLENE", "inchikey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2", "smiles": "C=C"}, {"compound_id": 3242268, "pref_name": "NITRILES, C8-18 AND C18-UNSATD.", "inchikey": "ZBHKWAZXUIOWHL-PLNGDYQASA-N", "inchi": "InChI=1S/C11H19N/c1-2-3-4-5-6-7-8-9-10-11-12/h4-5H,2-3,6-10H2,1H3/b5-4-", "smiles": "CCCCCCCC#N.CCCC=C/CCCCCC#N"}, {"compound_id": 3434706, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-(QUINOLIN-2-YLMETHYLAMINO)PENT-2-ENOATE", "inchikey": "FOWXQAGQZDJWHZ-ZCXUNETKSA-N", "inchi": "InChI=1S/C20H23N3O3/c1-3-18(17(13-21)20(24)26-12-11-25-4-2)22-14-16-10-9-15-7-5-6-8-19(15)23-16/h5-10,22H,3-4,11-12,14H2,1-2H3/b18-17-", "smiles": "CCOCCOC(=O)\\C(=C(\\CC)/NCc1ccc2ccccc2n1)\\C#N"}, {"compound_id": 2320053, "pref_name": "GALLOPAMIL", "inchikey": "XQLWNAFCTODIRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3", "smiles": "COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC"}, {"compound_id": 3443433, "pref_name": "1-(1H-INDOL-2-YL)-2-PHENYLETHANAMINE", "inchikey": "CYPAYHLZVBWGSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2/c17-14(10-12-6-2-1-3-7-12)16-11-13-8-4-5-9-15(13)18-16/h1-9,11,14,18H,10,17H2", "smiles": "NC(Cc1ccccc1)c2cc3ccccc3[nH]2"}, {"compound_id": 3449437, "pref_name": "2-(4-(4-CHLOROPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "WOIXKKFSAFGYOT-WOJGMQOQSA-N", "inchi": "InChI=1S/C16H16ClNO3/c1-2-20-18-11-12-19-14-7-9-16(10-8-14)21-15-5-3-13(17)4-6-15/h3-11H,2,12H2,1H3/b18-11+", "smiles": "CCO\\N=C\\COc1ccc(Oc2ccc(Cl)cc2)cc1"}, {"compound_id": 3445702, "pref_name": "2-(1,3-BENZOTHIAZOL-2-YLSULFANYL)-N'-[4-(NAPHTHALEN-2-YLOXY)BENZYLIDENE]ACETOHYDRAZIDE", "inchikey": "SIFDKBCBQLPQIK-JVWAILMASA-N", "inchi": "InChI=1S/C26H19N3O2S2/c30-25(17-32-26-28-23-7-3-4-8-24(23)33-26)29-27-16-18-9-12-21(13-10-18)31-22-14-11-19-5-1-2-6-20(19)15-22/h1-16H,17H2,(H,29,30)/b27-16+", "smiles": "O=C(CSc1nc2ccccc2s1)N\\N=C\\c3ccc(Oc4ccc5ccccc5c4)cc3"}, {"compound_id": 3230300, "pref_name": "[2-(1-ETHYLPENTYL)-1,3-DIOXOLAN-4-YL]METHYL LAURATE", "inchikey": "HGCKVGIEMOPPFY-UHFFFAOYSA-N", "inchi": "InChI=1/C23H44O4/c1-4-7-9-10-11-12-13-14-15-17-22(24)25-18-21-19-26-23(27-21)20(6-3)16-8-5-2/h20-21,23H,4-19H2,1-3H3", "smiles": "O=C(OCC1OC(OC1)C(CC)CCCC)CCCCCCCCCCC"}, {"compound_id": 3207735, "pref_name": "ZENARESTAT", "inchikey": "SXONDGSPUVNZLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)", "smiles": "C1=CC2=C(C=C1Cl)N(C(=O)N(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O"}, {"compound_id": 2127432, "pref_name": "MORICIZINE", "inchikey": "FUBVWMNBEHXPSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)", "smiles": "CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2"}, {"compound_id": 3221164, "pref_name": "4,5,6,7-TETRACHLORO-3-[[3-METHYL-4-[[4-[(4,5,6,7-TETRACHLORO-1-OXO-1H-ISOINDOL-3-YL)AMINO]PHENYL]AZO]PHENYL]AMINO]-1H-ISOINDOL-1-ONE", "inchikey": "XSYQXXVSXOYVET-UHFFFAOYSA-N", "inchi": "InChI=1/C29H12Cl8N6O2/c1-9-8-12(39-27-15-17(29(45)41-27)21(33)25(37)23(35)19(15)31)6-7-13(9)43-42-11-4-2-10(3-5-11)38-26-14-16(28(44)40-26)20(32)24(36)22(34)18(14)30/h2-8H,1H3,(H,38,40,44)(H,39,41,45)", "smiles": "O=C1N=C(NC2=CC=C(N=NC3=CC=C(C=C3C)NC4=NC(=O)C=5C(Cl)=C(Cl)C(Cl)=C(Cl)C45)C=C2)C=6C(Cl)=C(Cl)C(Cl)=C(Cl)C16"}, {"compound_id": 3434817, "pref_name": "BIS(N'-(2,6-DIFLUOROBENZOYL)-N-(4-(TRIFLUOROMETHOXY)PHENYL)UREA)DISULFIDE", "inchikey": "NOHKGPDVRKULMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H16F10N4O6S2/c31-19-3-1-4-20(32)23(19)25(45)41-27(47)43(15-7-11-17(12-8-15)49-29(35,36)37)51-52-44(16-9-13-18(14-10-16)50-30(38,39)40)28(48)42-26(46)24-21(33)5-2-6-22(24)34/h1-14H,(H,41,45,47)(H,42,46,48)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(SSN(C(=O)NC(=O)c2c(F)cccc2F)c3ccc(OC(F)(F)F)cc3)c4ccc(OC(F)(F)F)cc4"}, {"compound_id": 3224784, "pref_name": "[2,2-BIS[(3,7-DIMETHYL-2,6-OCTADIENYL)OXY]ETHYL]BENZENE", "inchikey": "KJTMVMCIPAJMOH-UHFFFAOYSA-N", "inchi": "InChI=1/C28H42O2/c1-23(2)12-10-14-25(5)18-20-29-28(22-27-16-8-7-9-17-27)30-21-19-26(6)15-11-13-24(3)4/h7-9,12-13,16-19,28H,10-11,14-15,20-22H2,1-6H3", "smiles": "C/C(C)=CCCC(C)=CCOC(OCC=C(C)CCC=C(/C)C)Cc1ccccc1"}, {"compound_id": 2131083, "pref_name": "SIBUTRAMINE", "inchikey": "UNAANXDKBXWMLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3", "smiles": "CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1"}, {"compound_id": 3243911, "pref_name": "3\u00df-HYDROXY-5A-PREGN-16-ENE-11,20-DIONE 3-ACETATE", "inchikey": "JAZBMNIJZWDVQJ-BLDHYFSKSA-N", "inchi": "InChI=1/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)21(17)20(26)12-23(18,19)4/h7,15-17,19,21H,5-6,8-12H2,1-4H3", "smiles": "CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C(C(=O)C)[C@@]4(C)CC(=O)[C@H]23)C1"}, {"compound_id": 3438110, "pref_name": "3,4-DIMETHOXY-N'-(3-(METHYLTHIO)BENZYLIDENE)BENZOHYDRAZIDE", "inchikey": "QOUHSUWHDICBRL-WOJGMQOQSA-N", "inchi": "InChI=1S/C17H18N2O3S/c1-21-15-8-7-13(10-16(15)22-2)17(20)19-18-11-12-5-4-6-14(9-12)23-3/h4-11H,1-3H3,(H,19,20)/b18-11+", "smiles": "COc1ccc(cc1OC)C(=O)N\\N=C\\c2cccc(SC)c2"}, {"compound_id": 3440058, "pref_name": "2-(6-AMINOHEXYLAMINO)ACETAMIDE", "inchikey": "IHPHLKZCRSMOLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N3O/c9-5-3-1-2-4-6-11-7-8(10)12/h11H,1-7,9H2,(H2,10,12)", "smiles": "NCCCCCCNCC(=O)N"}, {"compound_id": 3260923, "pref_name": "N-ETHYL-O-(OR P)-TOLUENESULFONAMIDE", "smiles": "C*.CCNS(=O)(=O)C1=CC=CC=C1 |c:9,11,t:7,lp:4:1,6:2,7:2,m:1:11.13|"}, {"compound_id": 3460551, "pref_name": "6-(5-THIOXO-4,5-DIHYDRO-1,3,4-OXADIAZOL-2-YL)-5-HYDROXY-3,4-DIPHENYLTHIENO[2,3-C]PYRIDAZINE", "inchikey": "TXIXZPRWGCJICQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12N4O2S2/c25-16-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)21-23-19(14)28-17(16)18-22-24-20(27)26-18/h1-10,25H,(H,24,27)", "smiles": "Oc1c(sc2nnc(c3ccccc3)c(c4ccccc4)c12)C5=NNC(=S)O5"}, {"compound_id": 3227106, "pref_name": "ETHYL 3-MERCAPTOBUTANOATE", "inchikey": "FPBCNQQYLDBWMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3", "smiles": "CCOC(=O)CC(C)S"}, {"compound_id": 3209366, "pref_name": "2-METHYL-5-VINYLPYRIDINE", "inchikey": "VJOWMORERYNYON-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N/c1-3-8-5-4-7(2)9-6-8/h3-6H,1H2,2H3", "smiles": "Cc1ccc(C=C)cn1"}, {"compound_id": 3243845, "pref_name": "4-METHYL-2,6-DINITROPHENOL", "inchikey": "HOYRZHJJAHRMLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3", "smiles": "Cc1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3427522, "pref_name": "BUTENONE", "inchikey": "BWHOZHOGCMHOBV-BQYQJAHWSA-N", "inchi": "InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+", "smiles": "CC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 2123697, "pref_name": "DIETHYLSTILBESTROL", "inchikey": "RGLYKWWBQGJZGM-ISLYRVAYSA-N", "inchi": "InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+", "smiles": "CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3220938, "pref_name": "CARBOXYMETHYL STEARATE", "inchikey": "HWLBIEAKJSRKOD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)24-18-19(21)22/h2-18H2,1H3,(H,21,22)", "smiles": "O=C(O)COC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3446658, "pref_name": "N-(3-CHLOROBENZYL)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "PPESTTDJGPSHFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClF3N3O2/c1-27-11-17(18(28)25-10-13-4-3-7-16(21)9-13)19(26-27)29-12-14-5-2-6-15(8-14)20(22,23)24/h2-9,11H,10,12H2,1H3,(H,25,28)", "smiles": "Cn1cc(C(=O)NCc2cccc(Cl)c2)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 2324040, "pref_name": "CALCIUM HYDROXIDE", "inchikey": "AXCZMVOFGPJBDE-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.2H2O/h;2*1H2/q+2;;/p-2", "smiles": "[Ca+2].[OH-].[OH-]"}, {"compound_id": 3428564, "pref_name": "4-METHOXYL-2',4',6'-TRIHYDROXYCHALCONE", "inchikey": "DGUBZDXYXXUHTJ-QPJJXVBHSA-N", "inchi": "InChI=1S/C16H14O5/c1-21-12-5-2-10(3-6-12)4-7-13(18)16-14(19)8-11(17)9-15(16)20/h2-9,17,19-20H,1H3/b7-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2c(O)cc(O)cc2O)cc1"}, {"compound_id": 3428442, "pref_name": "N-{4-BROMO-3-[3-ETHYL-4-(3-FLUORO-2'-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-PHENYL}-PROPIONAMIDE ", "inchikey": "ARZSHBUQUYOQDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H33BrFN5O6S/c1-6-27-35-38(25-17-21(14-15-23(25)32)34-28(39)7-2)30(41)37(27)18-20-13-12-19(16-24(20)33)22-10-8-9-11-26(22)45(42,43)36-29(40)44-31(3,4)5/h8-17H,6-7,18H2,1-5H3,(H,34,39)(H,36,40)", "smiles": "CCC(=O)Nc1ccc(Br)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O"}, {"compound_id": 3434912, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "LZIBTJSISSUOTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F3IN3O4S/c1-20(2,11-33(3,31)32)28-19(30)17-14(5-4-6-16(17)25)18(29)27-13-8-7-12(10-26)15(9-13)21(22,23)24/h4-9H,11H2,1-3H3,(H,27,29)(H,28,30)", "smiles": "CC(C)(CS(=O)(=O)C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F"}, {"compound_id": 3438269, "pref_name": "ETHYL 2-AMINO-4-(3-CHLOROPHENYL)-5,6-DIHYDRO-9-METHYL-5-OXO-4H-PYRANO[3,2-C]QUINOLINE-3-CARBOXYLATE", "inchikey": "PMVBDSNLWDYHFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN2O4/c1-3-28-22(27)18-16(12-5-4-6-13(23)10-12)17-19(29-20(18)24)14-9-11(2)7-8-15(14)25-21(17)26/h4-10,16H,3,24H2,1-2H3,(H,25,26)", "smiles": "CCOC(=O)C1=C(N)OC2=C(C1c3cccc(Cl)c3)C(=O)Nc4ccc(C)cc24"}, {"compound_id": 3457919, "pref_name": "4-(3-(BENZOFURAN-2-YL)-1-(4-(DIMETHYLAMINO)PHENYL)-3-OXOPROPYLAMINO)BENZOIC ACID", "inchikey": "IQRQIJBAOPJXAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N2O4/c1-28(2)21-13-9-17(10-14-21)22(27-20-11-7-18(8-12-20)26(30)31)16-23(29)25-15-19-5-3-4-6-24(19)32-25/h3-15,22,27H,16H2,1-2H3,(H,30,31)", "smiles": "CN(C)c1ccc(cc1)C(CC(=O)c2oc3ccccc3c2)Nc4ccc(cc4)C(=O)O"}, {"compound_id": 3208565, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[7-HYDROXY-2-(3-HYDROXYPHENYL)-4-OXOCHROMEN-3-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ISGQTBOKFBDQPU-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O11/c22-9-3-1-2-8(6-9)17-18(13(24)11-5-4-10(23)7-12(11)30-17)31-21-16(27)14(25)15(26)19(32-21)20(28)29/h1-7,14-16,19,21-23,25-27H,(H,28,29)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1cc(cc(c1)O)c1c(c(=O)c2ccc(cc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3441476, "pref_name": "(S)-ETHYL 2-(3-((2-CHLOROTHIAZOL-5-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)-4-(METHYLTHIO)BUTANOATE", "inchikey": "LFJVZAIILRDJKP-NSHDSACASA-N", "inchi": "InChI=1S/C14H21ClN6O4S2/c1-3-25-12(22)11(4-5-26-2)20-8-17-14(18-21(23)24)19(9-20)7-10-6-16-13(15)27-10/h6,11H,3-5,7-9H2,1-2H3,(H,17,18)/t11-/m0/s1", "smiles": "CCOC(=O)[C@H](CCSC)N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2cnc(Cl)s2)C1"}, {"compound_id": 3199765, "pref_name": "N-(2-AMINOETHYL)ACETAMIDE", "inchikey": "DAKZISABEDGGSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O/c1-4(7)6-3-2-5/h2-3,5H2,1H3,(H,6,7)", "smiles": "CC(=O)NCCN"}, {"compound_id": 3205357, "pref_name": "4-ALLYL-5-(2,6-DIHYDROXYPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "PRSZKBOCXPFMMP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11N3O2S/c1-2-6-14-10(12-13-11(14)17)9-7(15)4-3-5-8(9)16/h2-5,15-16H,1,6H2,(H,13,17)", "smiles": "S=C1NN=C(C=2C(O)=CC=CC2O)N1CC=C"}, {"compound_id": 3206159, "pref_name": "1,4-BIS((4-(2-HYDROXYETHOXY)PHENYL)AMINO)ANTHRAQUINONE", "inchikey": "DHDAEMGLNSEYEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N2O6/c33-15-17-37-21-9-5-19(6-10-21)31-25-13-14-26(32-20-7-11-22(12-8-20)38-18-16-34)28-27(25)29(35)23-3-1-2-4-24(23)30(28)36/h1-14,31-34H,15-18H2", "smiles": "OCCOc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3ccc(OCCO)cc3)cc2)cc1"}, {"compound_id": 3262197, "pref_name": "1-CYCLOHEXENE-1-ETHANAMINE", "inchikey": "IUDMXOOVKMKODN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7,9H2", "smiles": "NCCC1=CCCCC1"}, {"compound_id": 2126663, "pref_name": "EVACETRAPIB", "inchikey": "IHIUGIVXARLYHP-YBXDKENTSA-N", "inchi": "InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20-,22-,26-/m0/s1", "smiles": "Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2C[C@H]1CC[C@H](C(=O)O)CC1"}, {"compound_id": 3246645, "pref_name": "2-[[4-[[2-AMINO-4-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOL-4-YL]AZO]-5-NITROPHENYL]AZO]PHENYL]AMINO]-5-NITROBENZENESULPHONIC ACID", "inchikey": "XJQHTSDHQKFAMT-UHFFFAOYSA-N", "inchi": "InChI=1/C28H22N10O11S2/c1-15-27(28(39)36(35-15)18-6-9-20(10-7-18)50(44,45)46)34-33-24-13-21(29)23(14-25(24)38(42)43)32-31-17-4-2-16(3-5-17)30-22-11-8-19(37(40)41)12-26(22)51(47,48)49/h2-14,27,30H,29H2,1H3,(H,44,45,46)(H,47,48,49)", "smiles": "[O-][N+](=O)c5ccc(Nc1ccc(cc1)N=Nc2cc([N+]([O-])=O)c(cc2N)N=NC4C(C)=N/N(c3ccc(cc3)S(O)(=O)=O)C4=O)c(c5)S(O)(=O)=O"}, {"compound_id": 3445963, "pref_name": "4-(4-(DIMETHYLAMINO)PHENYL)-N'-(2-HYDROXYBENZOYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOHYDRAZIDE", "inchikey": "VRNIUESKPAKUCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N5O3S/c1-12-17(20(29)25-24-19(28)15-6-4-5-7-16(15)27)18(23-21(30)22-12)13-8-10-14(11-9-13)26(2)3/h4-11,18,27H,1-3H3,(H,24,28)(H,25,29)(H2,22,23,30)", "smiles": "CN(C)c1ccc(cc1)C2NC(=S)NC(=C2C(=O)NNC(=O)c3ccccc3O)C"}, {"compound_id": 2320352, "pref_name": "CDC-801", "inchikey": "DDYUBCCTNHWSQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26)", "smiles": "COc1ccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1OC1CCCC1"}, {"compound_id": 3214835, "pref_name": "NICOTINE MET 21-485", "inchikey": "VWKJHBVTTGTVGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31N5O7S/c1-25-8-2-3-14(25)20(32)11-22-7-6-15(20)33-10-13(18(29)23-9-17(27)28)24-16(26)5-4-12(21)19(30)31/h6-7,11-15,32H,2-5,8-10,21H2,1H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)", "smiles": "N1(C)C(CCC1)C2(O)C=NC=CC2SCC(C(NCC(O)=O)=O)NC(CCC(C(O)=O)N)=O"}, {"compound_id": 3194895, "pref_name": "(ALLYLOXY)BENZYL ALCOHOL", "inchikey": "YMNIXHJCEMKHML-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-2-7-12-10-6-4-3-5-9(10)8-11/h2-6,11H,1,7-8H2", "smiles": "OCC=1C=CC=CC1OCC=C"}, {"compound_id": 3254190, "pref_name": "SODIUM [S-(R*,R*)]-2-HYDROXY-3-METHYLVALERATE", "inchikey": "RILPIWOPNGRASR-WHFBIAKZSA-N", "inchi": "InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1", "smiles": "[Na+].CC[C@H](C)[C@H](O)C([O-])=O"}, {"compound_id": 3430134, "pref_name": "CYTOCHALASIN B", "inchikey": "GBOGMAARMMDZGR-TYHYBEHESA-N", "inchi": "InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1", "smiles": "C[C@@H]1CCC[C@@H](O)\\C=C\\C(=O)O[C@]23[C@@H](\\C=C\\C1)[C@H](O)C(=C)[C@@H](C)[C@H]2[C@H](Cc4ccccc4)NC3=O"}, {"compound_id": 3259004, "pref_name": "TRIETHOXY(3-THIOCYANATOPROPYL)SILANE", "inchikey": "HKMVWLQFAYGKSI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21NO3SSi/c1-4-12-16(13-5-2,14-6-3)9-7-8-15-10-11/h4-9H2,1-3H3", "smiles": "N#CSCCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3437963, "pref_name": "PROPYL 2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)-3-(4-METHOXYPHENYL)ACRYLATE", "inchikey": "VPZLCKODEYLWJA-KOEQRZSOSA-N", "inchi": "InChI=1S/C29H27NO6S/c1-3-16-35-28(32)25(17-19-4-10-22(34-2)11-5-19)21-8-14-24(15-9-21)36-23-12-6-20(7-13-23)18-26-27(31)30-29(33)37-26/h4-15,17,26H,3,16,18H2,1-2H3,(H,30,31,33)/b25-17+", "smiles": "CCCOC(=O)\\C(=C\\c1ccc(OC)cc1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3230219, "pref_name": "PROPANEDIOIC ACID", "inchikey": "OFOBLEOULBTSOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)", "smiles": "OC(=O)CC(O)=O"}, {"compound_id": 3205417, "pref_name": "(CHLOROMETHYL)DIMETHYLSILANE", "inchikey": "BHLKIZCNPYDMOY-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9ClSi/c1-5(2)3-4/h5H,3H2,1-2H3", "smiles": "ClC[SiH](C)C"}, {"compound_id": 3215054, "pref_name": "DISODIUM 4-HYDROXY-7-[[[[5-HYDROXY-6-[(2-METHOXYPHENYL)AZO]-7-SULPHONATO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-[(O-TOLYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "LKRUCXOQQYNEOR-UHFFFAOYSA-L", "inchi": "InChI=1/C35H28N6O10S2.2Na/c1-19-7-3-4-8-26(19)38-40-31-29(52(45,46)47)17-20-15-22(11-13-24(20)33(31)42)36-35(44)37-23-12-14-25-21(16-23)18-30(53(48,49)50)32(34(25)43)41-39-27-9-5-6-10-28(27)51-2;;/h3-18,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3OC)C2O)S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC=6C=CC=CC6C)C5O)S(=O)(=O)[O-]"}, {"compound_id": 3200108, "pref_name": "LERGOTRILE", "inchikey": "JKAHWGPTNVUTNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3", "smiles": "CN1CC(CC#N)CC2C1Cc3c(Cl)[nH]c4cccc2c34;CN1CC(CC#N)CC2C1Cc3c(Cl)[nH]c4cccc2c34.C[S](O)(=O)=O"}, {"compound_id": 3196564, "pref_name": "2,2'-{[2,2-BIS(HYDROXYMETHYL)PROPANE-1,3-DIYL]BIS(OXYMETHANEDIYL)}BIS[2-(HYDROXYMETHYL)PROPANE-1,3-DIOL]", "inchikey": "PTJWCLYPVFJWMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32O10/c16-1-13(2-17,3-18)9-24-11-15(7-22,8-23)12-25-10-14(4-19,5-20)6-21/h16-23H,1-12H2", "smiles": "OCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO"}, {"compound_id": 3446725, "pref_name": "3,3'-(4,4'-OXYBIS(3-METHOXY-4,1-PHENYLENE))DIACRYLIC ACID", "inchikey": "BRYJSPGJWTUCLS-NXZHAISVSA-N", "inchi": "InChI=1S/C20H18O7/c1-25-17-11-13(5-9-19(21)22)3-7-15(17)27-16-8-4-14(6-10-20(23)24)12-18(16)26-2/h3-12H,1-2H3,(H,21,22)(H,23,24)/b9-5+,10-6+", "smiles": "COc1cc(\\C=C\\C(=O)O)ccc1Oc2ccc(\\C=C\\C(=O)O)cc2OC"}, {"compound_id": 3216916, "pref_name": "1,2,4-CYCLOPENTANETRIONE, 3-METHYL-", "inchikey": "FUWXZDKUAHOVLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c1-3-4(7)2-5(8)6(3)9/h3H,2H2,1H3", "smiles": "CC1C(=O)CC(=O)C1=O"}, {"compound_id": 3231690, "pref_name": "1-OCTYLPYRIDINIUM BROMIDE", "inchikey": "LNKPCMOUFKLBCM-UHFFFAOYSA-M", "inchi": "InChI=1/C13H22N.BrH/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;/h7,9-10,12-13H,2-6,8,11H2,1H3;1H/q+1;/p-1", "smiles": "[Br-].C=1C=C[N+](=CC1)CCCCCCCC"}, {"compound_id": 3443575, "pref_name": "2-PHENYL-6-(3-PROPYL-4H-1,2,4-TRIAZOL-4-YL)BENZO[D]OXAZOLE", "inchikey": "XMQLYAZENHUIAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O/c1-2-6-17-21-19-12-22(17)14-9-10-15-16(11-14)23-18(20-15)13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3", "smiles": "CCCc1nncn1c2ccc3nc(oc3c2)c4ccccc4"}, {"compound_id": 3261791, "pref_name": "N-(2,4-DICHLORO-5-HYDROXYPHENYL)ACETAMIDE", "inchikey": "KKTTWHOBHAIWDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl2NO2/c1-4(12)11-7-3-8(13)6(10)2-5(7)9/h2-3,13H,1H3,(H,11,12)", "smiles": "CC(=O)NC1=CC(O)=C(Cl)C=C1Cl"}, {"compound_id": 3236688, "pref_name": "3,4-DIHYDRO-2-PHENYL-2H-1-BENZOPYRAN", "inchikey": "QOLIPNRNLBQTAU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2", "smiles": "O1C=2C=CC=CC2CCC1C=3C=CC=CC3"}, {"compound_id": 3228965, "pref_name": "FREE CORTISOL", "inchikey": "GNFTWPCIRXSCQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3", "smiles": "CC12CCC(=O)C=C1C(CC1C3CCC(C(=O)CO)(C3(C)CC(C21)O)O)O"}, {"compound_id": 3232483, "pref_name": "2-METHOXY-4-PROP-1-ENYLPHENETOLE", "inchikey": "AOSKXPFBGRLCEG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-4-6-10-7-8-11(14-5-2)12(9-10)13-3/h4,6-9H,5H2,1-3H3", "smiles": "O(C1=CC(=CC=C1OCC)C=CC)C"}, {"compound_id": 3211228, "pref_name": "2,2-DIOCTYL-1,3,2-OXATHIASTANNOLAN-5-ONE", "inchikey": "KEUUHXDTZRYITO-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H17.C2H4O2S.Sn/c2*1-3-5-7-8-6-4-2;3-2(4)1-5;/h2*1,3-8H2,2H3;5H,1H2,(H,3,4);/q;;;+2/p-2/rC18H36O2SSn/c1-3-5-7-9-11-13-15-22(20-18(19)17-21-22)16-14-12-10-8-6-4-2/h3-17H2,1-2H3", "smiles": "O=C1O[Sn](SC1)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3448866, "pref_name": "RAC-INDOLE-3-SUCCINIC ACID", "inchikey": "HVTXQEBIPXLXDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO4/c14-11(15)5-8(12(16)17)9-6-13-10-4-2-1-3-7(9)10/h1-4,6,8,13H,5H2,(H,14,15)(H,16,17)", "smiles": "OC(=O)CC(C(=O)O)c1c[nH]c2ccccc12"}, {"compound_id": 3438090, "pref_name": "4-(3-CHLOROBENZOYL)-1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-1H-PYRAZOL-3(2H)-ONE", "inchikey": "PDTKYOPQIHTOCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13Cl3N2O3/c23-14-4-8-17(9-5-14)26-21(29)19(20(28)13-2-1-3-16(25)12-13)22(30)27(26)18-10-6-15(24)7-11-18/h1-12,29H", "smiles": "OC1=C(C(=O)c2cccc(Cl)c2)C(=O)N(N1c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3240428, "pref_name": "1,2-DIBROMOCYCLOHEXANE", "inchikey": "CZNHKZKWKJNOTE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10Br2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4H2", "smiles": "BrC1CCCCC1Br"}, {"compound_id": 3253548, "pref_name": "CIPAMFYLLINE", "inchikey": "KSPYMJJKQMWWNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N5O2/c14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8/h7-8H,1-6H2,(H3,14,15,16)", "smiles": "Nc1nc2c([nH]1)n(CC1CC1)c(=O)n(CC1CC1)c2=O"}, {"compound_id": 3261034, "pref_name": "3,5-DICHLOROBENZYLIC ALCOHOL", "inchikey": "VSNNLLQKDRCKCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2", "smiles": "OCc1cc(Cl)cc(Cl)c1"}, {"compound_id": 2124795, "pref_name": "NORETHINDRONE", "inchikey": "VIKNJXKGJWUCNN-XGXHKTLJSA-N", "inchi": "InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C"}, {"compound_id": 3446925, "pref_name": "1-METHYL-N-PROPOXY-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "WXBFSYFKOTXOHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18F3N3O3/c1-3-7-25-21-14(23)13-9-22(2)20-15(13)24-10-11-5-4-6-12(8-11)16(17,18)19/h4-6,8-9H,3,7,10H2,1-2H3,(H,21,23)", "smiles": "CCCONC(=O)c1cn(C)nc1OCc2cccc(c2)C(F)(F)F"}, {"compound_id": 3200321, "pref_name": "4-AMINO-N-(2,5-DICHLOROPENTYL)-5-(ETHYLSULPHONYL)-2-METHOXYBENZAMIDE", "inchikey": "PFXOJRCOFMOPTK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22Cl2N2O4S/c1-3-24(21,22)14-7-11(13(23-2)8-12(14)18)15(20)19-9-10(17)5-4-6-16/h7-8,10H,3-6,9,18H2,1-2H3,(H,19,20)", "smiles": "O=C(NCC(Cl)CCCCl)C=1C=C(C(N)=CC1OC)S(=O)(=O)CC"}, {"compound_id": 3455515, "pref_name": "4-((5-(PYRIDIN-3-YL)-2H-PYRROL-4(3H)-YLIDENE)METHYL)BENZONITRILE", "inchikey": "YTTCMLMVLHKUKR-XNTDXEJSSA-N", "inchi": "InChI=1S/C17H13N3/c18-11-14-5-3-13(4-6-14)10-15-7-9-20-17(15)16-2-1-8-19-12-16/h1-6,8,10,12H,7,9H2/b15-10+", "smiles": "N#Cc1ccc(\\C=C\\2/CCN=C2c3cccnc3)cc1"}, {"compound_id": 3235697, "pref_name": "3,4-DIHYDROXY-5-HEXAPRENYLBENZOIC ACID", "inchikey": "VEPICJBQCOUQPI-IRVXXIIISA-N", "inchi": "InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc(cc(O)c1O)C(O)=O"}, {"compound_id": 3453250, "pref_name": "N-(4-NITROBENZYLIDENE)-3-CYCLOHEXYLPROPIONIC ACID HYDRAZIDE", "inchikey": "MAFHGTIEWPOZMO-ATVHPVEESA-N", "inchi": "InChI=1S/C16H21N3O3/c20-16(11-8-13-4-2-1-3-5-13)18-17-12-14-6-9-15(10-7-14)19(21)22/h6-7,9-10,12-13H,1-5,8,11H2,(H,18,20)/b17-12-", "smiles": "[O-][N+](=O)c1ccc(\\C=N/NC(=O)CCC2CCCCC2)cc1"}, {"compound_id": 3198374, "pref_name": "PIFLUTIXOL", "inchikey": "CCUOZZURYIZOKX-FQJNFEMKSA-N", "inchi": "InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+", "smiles": "OCC[C@@H]1CCN(CCC=C2/c3ccc(F)cc3Sc4ccc(cc24)C(F)(F)F)CC1"}, {"compound_id": 3432844, "pref_name": "N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)BENZAMIDE", "inchikey": "PGKLCMZSARQIKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClN3OS/c16-12-8-6-11(7-9-12)14-18-19-15(21-14)17-13(20)10-4-2-1-3-5-10/h1-9H,(H,17,19,20)", "smiles": "Clc1ccc(cc1)c2nnc(NC(=O)c3ccccc3)s2"}, {"compound_id": 3236876, "pref_name": "4-ALLYL-2-ETHOXYPHENOL", "inchikey": "LEXYYUGWWDAGQB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-3-5-9-6-7-10(12)11(8-9)13-4-2/h3,6-8,12H,1,4-5H2,2H3", "smiles": "OC1=CC=C(C=C1OCC)CC=C"}, {"compound_id": 3197834, "pref_name": "TESTOSTERONE DECANOATE", "inchikey": "LBERVHLCXUMDOT-MPZZESAYSA-N", "inchi": "InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1", "smiles": "CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C"}, {"compound_id": 3255674, "pref_name": "C.I.DISPERSE YELLOW 42", "inchikey": "BBFRYSKTTHYWQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O4S/c22-21(23)18-13-16(26(24,25)20-15-9-5-2-6-10-15)11-12-17(18)19-14-7-3-1-4-8-14/h1-13,19-20H", "smiles": "[O-][N+](=O)c1cc(ccc1Nc1ccccc1)S(=O)(=O)Nc1ccccc1"}, {"compound_id": 3255585, "pref_name": "DECANE, 1,1'-THIOBIS-", "inchikey": "RKYMVQJWYYOIJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42S/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCSCCCCCCCCCC"}, {"compound_id": 2126166, "pref_name": "CC-401", "inchikey": "XDJCLCLBSGGNKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)", "smiles": "c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1"}, {"compound_id": 3209269, "pref_name": "2,2',3,4',5,6'-HEXABROMOBIPHENYL", "inchikey": "IQTCAECVXQIAJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-5-3-8(16)10(9(17)4-5)11-6(14)1-2-7(15)12(11)18/h1-4H", "smiles": "BrC1=CC(Br)=C(C(Br)=C1)C1=C(Br)C=CC(Br)=C1Br"}, {"compound_id": 3446684, "pref_name": "7-(3,5-DINITROBENZOYLOXY)COUMARIN", "inchikey": "GWZNDTFHUFNIDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8N2O8/c19-15-4-2-9-1-3-13(8-14(9)26-15)25-16(20)10-5-11(17(21)22)7-12(6-10)18(23)24/h1-8H", "smiles": "[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Oc2ccc3C=CC(=O)Oc3c2"}, {"compound_id": 3256290, "pref_name": "(Z)-1-BROMOHEPT-3-ENE", "inchikey": "QLHHQXZNXUUIRO-PLNGDYQASA-N", "inchi": "InChI=1/C7H13Br/c1-2-3-4-5-6-7-8/h4-5H,2-3,6-7H2,1H3", "smiles": "BrCCC=CCCC"}, {"compound_id": 3433103, "pref_name": "2-CYANO-3-AMINO-3-PHENYLANCRYIC ACETATE", "inchikey": "YKRQBWKLHCEKQH-ZHACJKMWSA-N", "inchi": "InChI=1S/C12H12N2O2/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-7H,2,14H2,1H3/b11-10+", "smiles": "CCOC(=O)\\C(=C(\\N)/c1ccccc1)\\C#N"}, {"compound_id": 3220967, "pref_name": "3-THENOYL CHLORIDE", "inchikey": "QTWBEVAYYDZLQL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H3ClOS/c6-5(7)4-1-2-8-3-4/h1-3H", "smiles": "O=C(Cl)C1=CSC=C1"}, {"compound_id": 3227063, "pref_name": "3,5-DIMETHOXYBENZAMIDE", "inchikey": "YTLRWVNYANKXOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H2,10,11)", "smiles": "COc1cc(cc(OC)c1)C(=O)N"}, {"compound_id": 3250646, "pref_name": "SODIUM 7-[(3-AMINOBENZOYL)AMINO]-4-HYDROXY-3-(2-NAPHTHYLAZO)NAPHTHALENE-2-SULPHONATE", "inchikey": "UTIABOMNTOOGDI-UHFFFAOYSA-M", "inchi": "InChI=1/C27H20N4O5S.Na/c28-20-7-3-6-18(12-20)27(33)29-21-10-11-23-19(14-21)15-24(37(34,35)36)25(26(23)32)31-30-22-9-8-16-4-1-2-5-17(16)13-22;/h1-15,32H,28H2,(H,29,33)(H,34,35,36);/q;+1/p-1", "smiles": "[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=4C=CC=CC4C3)C2O)S(=O)(=O)[O-])C=5C=CC=C(N)C5"}, {"compound_id": 3460733, "pref_name": "ETHYL 5,6-DIPHENYL-3-[4-(THIAZOL-2-YLSULFAMOYL)-PHENYLAMINO]-4-PYRIDAZINE-CARBOXYLATE", "inchikey": "YHIJDMINTNJCCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23N5O4S2/c1-2-37-27(34)24-23(19-9-5-3-6-10-19)25(20-11-7-4-8-12-20)31-32-26(24)30-21-13-15-22(16-14-21)39(35,36)33-28-29-17-18-38-28/h3-18H,2H2,1H3,(H,29,33)(H,30,32)", "smiles": "CCOC(=O)c1c(Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)nnc(c4ccccc4)c1c5ccccc5"}, {"compound_id": 3449580, "pref_name": "N,N'-(3,3'-(DECANE-1,10-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "BAGKOBAZPHKDPG-SWMYPXFDSA-N", "inchi": "InChI=1S/C28H38Cl2N10O4/c29-25-11-9-23(19-31-25)21-37-17-15-35(27(37)33-39(41)42)13-7-5-3-1-2-4-6-8-14-36-16-18-38(28(36)34-40(43)44)22-24-10-12-26(30)32-20-24/h9-12,19-20H,1-8,13-18,21-22H2/b33-27+,34-28+", "smiles": "[O-][N+](=O)\\N=C\\1/N(CCCCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3215448, "pref_name": "PTAQUILOSIDE Z", "inchikey": "JFNHZWHKRGPMBT-BSPVHXKKSA-N", "inchi": "InChI=1S/C21H32O8/c1-10-7-21(29-17-14(25)13(24)12(23)11(8-22)28-17)9-18(2,3)16(26)15(21)19(4,27)20(10)5-6-20/h7,11-15,17,22-25,27H,5-6,8-9H2,1-4H3/t11-,12-,13+,14-,15-,17+,19+,21+/m1/s1", "smiles": "CC1=C[C@@]2(CC(C(=O)[C@@H]2[C@](C13CC3)(C)O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O"}, {"compound_id": 3249443, "pref_name": "4-METHYL-5-VINYLTHIAZOLE", "inchikey": "QUAMMXIRDIIGDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3", "smiles": "Cc1c(scn1)C=C"}, {"compound_id": 3228119, "pref_name": "BUTANOIC ACID, 2-ETHYL-2-METHYL-, 2-METHYLPROPYL ESTER", "inchikey": "TVNMPNXDTXVZKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-6-11(5,7-2)10(12)13-8-9(3)4/h9H,6-8H2,1-5H3", "smiles": "CCC(C)(CC)C(=O)OCC(C)C"}, {"compound_id": 3252436, "pref_name": "CYMARIN", "inchikey": "XQCGNURMLWFQJR-ZNDDOCHDSA-N", "inchi": "InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1", "smiles": "CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O"}, {"compound_id": 3243408, "pref_name": "ETHANOL, 2-(4-AMINO-3-NITROPHENOXY)-", "inchikey": "UTHUZYBSSBFPES-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O4/c9-7-2-1-6(14-4-3-11)5-8(7)10(12)13/h1-2,5,11H,3-4,9H2", "smiles": "Nc1ccc(OCCO)cc1[N+]([O-])=O"}, {"compound_id": 3220169, "pref_name": "MORPHANTHRIDINE, 5-[3-(DIMETHYLAMINO)PROPYL]-5,6-DIHYDRO- (8CI)", "inchikey": "UKCVXGBHVGMFCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2/c1-20(2)12-7-13-21-15-18-10-4-3-8-16(18)14-17-9-5-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3", "smiles": "CN(C)CCCN1Cc2ccccc2Cc3ccccc13"}, {"compound_id": 3241729, "pref_name": "DITETRADECYL ADIPATE", "inchikey": "QZQPCVVMCYMSFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-37-33(35)29-25-26-30-34(36)38-32-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCC"}, {"compound_id": 3221535, "pref_name": "2-AMINOETHANOL ESTER WITH BORIC ACID (H3BO3) (1:1)", "inchikey": "JCAYXDKNUSEQRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8BNO3/c4-1-2-7-3(5)6/h5-6H,1-2,4H2", "smiles": "NCCOB(O)O"}, {"compound_id": 3219641, "pref_name": "ACETOXYTRIMETHYLSILANE", "inchikey": "QHUNJMXHQHHWQP-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O2Si/c1-5(6)7-8(2,3)4/h1-4H3", "smiles": "O=C(O[Si](C)(C)C)C"}, {"compound_id": 3217653, "pref_name": "METHYL 3-AMINO-4,6-DIBROMO-2-METHYL-BENZOATE", "inchikey": "RIVNCZOVJBGLIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Br2NO2/c1-4-7(9(13)14-2)5(10)3-6(11)8(4)12/h3H,12H2,1-2H3", "smiles": "COC(=O)c1c(C)c(N)c(Br)cc1Br"}, {"compound_id": 3437686, "pref_name": "6-[(1H-BENZO[D]IMIDAZOL-2-YLTHIO)METHYL]-N2-P-TOLYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "XQRZEMKNWQLCOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N7S/c1-11-6-8-12(9-7-11)20-17-24-15(23-16(19)25-17)10-26-18-21-13-4-2-3-5-14(13)22-18/h2-9H,10H2,1H3,(H,21,22)(H3,19,20,23,24,25)", "smiles": "Cc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4[nH]3)n2)cc1"}, {"compound_id": 3438076, "pref_name": "2-(1-((1,3-ACETYLBENZONITRILETHYLIDENEAMINO)METHYL)CYCLOHEXYL)ACETIC ACID", "inchikey": "AEXPHLKUTNGJMO-XSFVSMFZSA-N", "inchi": "InChI=1S/C18H22N2O2/c1-14(16-7-5-6-15(10-16)12-19)20-13-18(11-17(21)22)8-3-2-4-9-18/h5-7,10H,2-4,8-9,11,13H2,1H3,(H,21,22)/b20-14+", "smiles": "C\\C(=N/CC1(CC(=O)O)CCCCC1)\\c2cccc(c2)C#N"}, {"compound_id": 2128570, "pref_name": "TUCARESOL", "inchikey": "XEDONBRPTABQFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O5/c16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19/h1-8,17H,9H2,(H,18,19)", "smiles": "O=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1"}, {"compound_id": 3219445, "pref_name": "CYCLOUNDECANONE", "inchikey": "UPOSSYJVWXLPTA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c12-11-9-7-5-3-1-2-4-6-8-10-11/h1-10H2", "smiles": "O=C1CCCCCCCCCC1"}, {"compound_id": 3254740, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(4-METHYLPHENOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "JPAUCQAJHLSMQW-NJMOVEGISA-N", "inchi": "InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13?/m0/s1", "smiles": "Cc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3428009, "pref_name": "SID22403781 ", "inchikey": "OOLOFTZLKCACCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3O/c21-18-8-4-5-9-19(18)22-20(25)10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)", "smiles": "Clc1ccccc1NC(=O)CCN2CCN(Cc3ccccc3)CC2"}, {"compound_id": 3211535, "pref_name": "A,3,3-TRIMETHYLBICYCLO[2.2.1]HEPTANE-2-BUTANOL", "inchikey": "MRENMCYNWXGZMV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O/c1-10(15)5-4-6-13-11-7-8-12(9-11)14(13,2)3/h10-13,15H,4-9H2,1-3H3", "smiles": "OC(C)CCCC1C2CCC(C2)C1(C)C"}, {"compound_id": 2127633, "pref_name": "ORANTINIB", "inchikey": "NHFDRBXTEDBWCZ-ZROIWOOFSA-N", "inchi": "InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-", "smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O"}, {"compound_id": 3239966, "pref_name": "METHYL 1,4-DIMETHYLCYCLOHEX-3-ENE-1-CARBOXYLATE", "inchikey": "PAXHLOIQWUFMQI-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H16O2/c1-8-4-6-10(2,7-5-8)9(11)12-3/h4H,5-7H2,1-3H3/t10-/m1/s1", "smiles": "COC(=O)C1(C)CCC(=CC1)C"}, {"compound_id": 3240739, "pref_name": "MERCURATE(1-), AMIDOPHENYL(PROPANOATO-.KAPPA.O)-, HYDROGEN", "inchikey": "RIWHSAVAXQWLQS-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H5.C4H8O2.Hg/c1-2-4-6-5-3-1;1-2-3-4(5)6;/h1-5H;2-3H2,1H3,(H,5,6);/q;;+1/p-1", "smiles": "N.CCCC(=O)O[Hg]c1ccccc1"}, {"compound_id": 3235983, "pref_name": "5-HYDROXY-THALIDOMIDE", "inchikey": "LJBQRRQTZUJWRC-VIFPVBQESA-N", "inchi": "InChI=1S/C13H10N2O5/c16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-2,5,9,16H,3-4H2,(H,14,17,18)/t9-/m0/s1", "smiles": "c1cc2c(cc1O)C(=O)N([C@H]1CCC(=NC1=O)O)C2=O"}, {"compound_id": 3246925, "pref_name": "1,2,3-PROPANETRIOL, CYCLIC ETHER WITH (2-METHYLPHENYL)METHANEDIOL", "inchikey": "PEHKIYKLNBXJJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5,8-10H,1H3", "smiles": "Cc1ccccc1C(O)O.OCC(O)CO"}, {"compound_id": 3233484, "pref_name": "N-[1-[3-[2-(4-FLUOROPHENYL)-1,3-DIOXOLAN-2-YL]PROPYL]PIPERIDIN-4-YL]BENZENE-1,4-DIAMINE", "inchikey": "HJFIMMPGFZUPEU-UHFFFAOYSA-N", "inchi": "InChI=1/C23H30FN3O2/c24-19-4-2-18(3-5-19)23(28-16-17-29-23)12-1-13-27-14-10-22(11-15-27)26-21-8-6-20(25)7-9-21/h2-9,22,26H,1,10-17,25H2", "smiles": "FC1=CC=C(C=C1)C2(OCCO2)CCCN3CCC(NC4=CC=C(N)C=C4)CC3"}, {"compound_id": 3225764, "pref_name": "ETHYL 2-(4-IODOANILINO)ACETATE", "inchikey": "VEMDCCDETKYAEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12INO2/c1-2-14-10(13)7-12-9-5-3-8(11)4-6-9/h3-6,12H,2,7H2,1H3", "smiles": "CCOC(=O)CNC1=CC=C(C=C1)I"}, {"compound_id": 3215062, "pref_name": "1-(7-METHOXY-10-METHYL-10H-PHENOTHIAZIN-2-YL)ETHAN-1-ONE", "inchikey": "QXVDHAIQERTYOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2S/c1-10(18)11-4-7-15-14(8-11)17(2)13-6-5-12(19-3)9-16(13)20-15/h4-9H,1-3H3", "smiles": "COc1cc2c(cc1)N(C)c1cc(ccc1S2)C(=O)C"}, {"compound_id": 3456334, "pref_name": "(E)-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "JYTOQCUBAVIVIY-DARPEHSRSA-N", "inchi": "InChI=1S/C22H26N2O3/c1-15-10-11-16(2)20(12-15)26-14-17-8-6-7-9-18(17)21(24-25-5)19-13-22(3,4)27-23-19/h6-12H,13-14H2,1-5H3/b24-21+", "smiles": "CO\\N=C(\\C1=NOC(C)(C)C1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3453843, "pref_name": "3-((2-FLUOROETHOXY)METHYL)-N-(4-METHOXY-6-METHYLPYRIMIDIN-2-YLCARBAMOYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "OWJLANZGIHOFBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17FN4O5S2/c1-9-7-11(23-2)17-13(16-9)18-14(20)19-26(21,22)12-10(3-6-25-12)8-24-5-4-15/h3,6-7H,4-5,8H2,1-2H3,(H2,16,17,18,19,20)", "smiles": "COc1cc(C)nc(NC(=O)NS(=O)(=O)c2sccc2COCCF)n1"}, {"compound_id": 3444381, "pref_name": "(2S,4S,4AR,6AS,6BR,10S,12AR)-4,10-DIHYDROXY-2,4A,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-2-CARBOXYLIC ACID", "inchikey": "JTBGJQZJEYVBJZ-XZUJYMJWSA-N", "inchi": "InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20?,21?,22-,23-,26-,27+,28-,29+,30+/m0/s1", "smiles": "CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2CC=C4C5C[C@@](C)(C[C@H](O)[C@]5(C)CC[C@@]34C)C(=O)O"}, {"compound_id": 3212349, "pref_name": "SODIUM MYRISTOYL ISETHIONATE", "inchikey": "ADLFDNOTASDSPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(17)21-14-15-22(18,19)20/h2-15H2,1H3,(H,18,19,20)", "smiles": "CCCCCCCCCCCCCC(=O)OCC[S](O)(=O)=O"}, {"compound_id": 3452644, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(3-(DIMETHYLAMINO)BENZAMIDO)PROPANETHIOATE", "inchikey": "SJLQGHGCUHMOES-VQTJNVASSA-N", "inchi": "InChI=1S/C27H30N2O2S/c1-19(17-21-13-15-23(16-14-21)22-9-6-5-7-10-22)32-27(31)20(2)28-26(30)24-11-8-12-25(18-24)29(3)4/h5-16,18-20H,17H2,1-4H3,(H,28,30)/t19-,20+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)c3cccc(c3)N(C)C"}, {"compound_id": 3434541, "pref_name": "(E/Z)-2-(ISOPROPYLCARBAMOYL)-N'-(4-FLUOROBENZYLIDENE)-5-CHLOROBENZOHYDRAZIDE", "inchikey": "GZQNGWKFIKGEJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClFN3O2/c1-11(2)22-17(24)15-8-5-13(19)9-16(15)18(25)23-21-10-12-3-6-14(20)7-4-12/h3-11H,1-2H3,(H,22,24)(H,23,25)", "smiles": "CC(C)NC(=O)c1ccc(Cl)cc1C(=O)N\\N=C\\c2ccc(F)cc2"}, {"compound_id": 3449094, "pref_name": "1-(5-CHLORO-6-FLUOROPYRIDIN-3-YLMETHYL)-2-CYANOINOIMIDAZOLIDINE", "inchikey": "FAUNGTKHKRSOEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClFN5/c11-8-3-7(4-15-9(8)12)5-17-2-1-14-10(17)16-6-13/h3-4H,1-2,5H2,(H,14,16)", "smiles": "Fc1ncc(CN2CCN/C/2=N/C#N)cc1Cl"}, {"compound_id": 3219015, "pref_name": "REACTIVE BLUE 19", "inchikey": "KUIXZSYWBHSYCN-UHFFFAOYSA-L", "inchi": "InChI=1S/C22H18N2O11S3.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Nc1c(cc(Nc2cccc(c2)S(=O)(=O)CCOS([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O"}, {"compound_id": 3242172, "pref_name": "MC-HILA", "inchikey": "WWIGXTSAJMYWND-JSIJJRETSA-N", "inchi": "InChI=1S/C47H69N7O12/c1-12-25(2)23-36-45(61)53-39(47(64)65)29(6)41(57)48-30(7)42(58)50-34(19-18-26(3)22-27(4)37(66-11)24-33-16-14-13-15-17-33)28(5)40(56)51-35(46(62)63)20-21-38(55)54(10)32(9)44(60)49-31(8)43(59)52-36/h13-19,22,25,27-31,34-37,39H,9,12,20-21,23-24H2,1-8,10-11H3,(H,48,57)(H,49,60)(H,50,58)(H,51,56)(H,52,59)(H,53,61)(H,62,63)(H,64,65)/b19-18+,26-22+/t25-,27-,28-,29-,30-,31+,34-,35+,36-,37-,39+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](C)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)C[C@@H](C)CC)=O)=O)=O)=O"}, {"compound_id": 3442517, "pref_name": "N1-(((3AS,5S,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)METHYL)-N10-(((3AR,5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)METHYL)DECANE-1,10-DIAMINE", "inchikey": "ZDGLTVNXOZSGQN-BZSGROKUSA-N", "inchi": "InChI=1S/C28H52N2O8/c1-27(2)35-23-21(31-5)19(33-25(23)37-27)17-29-15-13-11-9-7-8-10-12-14-16-30-18-20-22(32-6)24-26(34-20)38-28(3,4)36-24/h19-26,29-30H,7-18H2,1-6H3/t19-,20+,21+,22-,23-,24+,25-,26+", "smiles": "CO[C@@H]1[C@H](CNCCCCCCCCCCNC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)O[C@H]4OC(C)(C)O[C@@H]14"}, {"compound_id": 3431152, "pref_name": "(S)-3-AMINO-4-(1H-IMIDAZOL-4-YL)-1-PHENYLBUTAN-2-ONE DIHYDROCHLORIDE", "inchikey": "JZYISQFGKJSKAJ-LTCKWSDVSA-N", "inchi": "InChI=1S/C13H15N3O.2ClH/c14-12(7-11-8-15-9-16-11)13(17)6-10-4-2-1-3-5-10;;/h1-5,8-9,12H,6-7,14H2,(H,15,16);2*1H/t12-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc2ccccc2"}, {"compound_id": 3209368, "pref_name": "BUTANAMIDE, N-[(ACETYLAMINO)CARBONYL]-2-BROMO-2-ETHYL-", "inchikey": "SAZUGELZHZOXHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)", "smiles": "CCC(Br)(CC)C(=O)NC(=O)NC(C)=O"}, {"compound_id": 3430455, "pref_name": "LUPENYL ACETATE", "inchikey": "ODSSDTBFHAYYMD-YOJQYFTNSA-N", "inchi": "InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 3202664, "pref_name": "3-OXODECANOIC ACID GLYCERIDE", "inchikey": "WETTWTNYIULXTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O5/c1-2-3-4-5-6-7-11(15)8-13(17)18-10-12(16)9-14/h12,14,16H,2-10H2,1H3", "smiles": "OCC(O)COC(=O)CC(=O)CCCCCCC"}, {"compound_id": 3440251, "pref_name": "N,N-DIALLYL-2-BROMOACETAMIDE", "inchikey": "LUQJYRFAMLETNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12BrNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2", "smiles": "BrCC(=O)N(CC=C)CC=C"}, {"compound_id": 3434502, "pref_name": "2BETA-(PROP-2-ENYLOXY)CLOVAN-9ALPHA-OL", "inchikey": "XUSYGGOIZZHQHT-CRCOGDFISA-N", "inchi": "InChI=1S/C18H30O2/c1-5-10-20-15-11-16(2,3)13-6-8-17(4)12-18(13,15)9-7-14(17)19/h5,13-15,19H,1,6-12H2,2-4H3/t13-,14+,15-,17-,18-/m0/s1", "smiles": "CC1(C)C[C@H](OCC=C)[C@]23CC[C@@H](O)[C@@](C)(CC[C@@H]12)C3"}, {"compound_id": 3215891, "pref_name": "1-[2-[ETHYL[4-[(5-NITROTHIAZOL-2-YL)AZO]PHENYL]AMINO]ETHYL]PYRIDINIUM CHLORIDE", "inchikey": "VNPDCVHWYZIKRH-UHFFFAOYSA-M", "inchi": "InChI=1/C18H19N6O2S.ClH/c1-2-23(13-12-22-10-4-3-5-11-22)16-8-6-15(7-9-16)20-21-18-19-14-17(27-18)24(25)26;/h3-11,14H,2,12-13H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].O=[N+]([O-])C=1SC(N=NC2=CC=C(C=C2)N(CC)CC[N+]=3C=CC=CC3)=NC1"}, {"compound_id": 3239759, "pref_name": "1,2-ETHANEDIOL, 1-ACETATE", "inchikey": "HXDLWJWIAHWIKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3", "smiles": "CC(=O)OCCO"}, {"compound_id": 3220563, "pref_name": "1,6-PYRENEDIONE", "inchikey": "YFPSDOXLHBDCOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8O2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H", "smiles": "O=C1C=Cc2c3c1ccc1C=CC(=O)c(cc2)c31"}, {"compound_id": 3442459, "pref_name": "ETHYL 3-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-7-METHYL-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "QSFROCTZNVNILW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClF3N5O3/c1-3-27-13(25)11-7(2)21-24-12(11)20-22-23(14(24)26)10-6-8(15(17,18)19)4-5-9(10)16/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)nn2C(=O)N(N=Nc12)c3cc(ccc3Cl)C(F)(F)F"}, {"compound_id": 3248111, "pref_name": "(Z,Z)-N-OCTADEC-9-ENYLDOCOS-13-ENAMIDE", "inchikey": "SFUDABXTUIYDDF-ZZSQLFNXSA-N", "inchi": "InChI=1/C40H77NO/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(42)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-39H2,1-2H3,(H,41,42)", "smiles": "O=C(NCCCCCCCCC=CCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3123023, "pref_name": "OSUNPROTAFIB", "inchikey": "DVFCRTGTEXUFIN-GFCCVEGCSA-N", "inchi": "InChI=1S/C17H24FN3O4S/c1-10(2)5-6-19-12-4-3-11-7-14(22)17(16(18)13(11)8-12)21-9-15(23)20-26(21,24)25/h7,10,12,19,22H,3-6,8-9H2,1-2H3,(H,20,23)/t12-/m1/s1", "smiles": "CC(C)CCN[C@@H]1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1"}, {"compound_id": 3224541, "pref_name": "15-DEACETYLCALONECTRIN", "inchikey": "DFPPNUOWRKIOKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3", "smiles": "CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)CCC21CO"}, {"compound_id": 3205257, "pref_name": "SODIUM BIS(2-HYDROXYETHYL)[2-(SULPHOOXY)ETHYL]SULPHONIUM SULPHATE", "inchikey": "VDZVLGOXDIVUAS-UHFFFAOYSA-M", "inchi": "InChI=1/C6H14O6S2.Na.H2O4S/c7-1-4-13(5-2-8)6-3-12-14(9,10)11;;1-5(2,3)4/h7-8H,1-6H2;;(H2,1,2,3,4)/q;+1;/p-1", "smiles": "[Na+].O=S(=O)([O-])[O-].O=S(=O)(O)OCC[S+](CCO)CCO"}, {"compound_id": 3219257, "pref_name": "TRENGESTONE", "inchikey": "USXVMPAWZOOYDE-HGUQNLGYSA-N", "inchi": "InChI=1/C21H25ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h6,8,10-11,14-17H,4-5,7,9H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)C(Cl)=CC3C2CCC4(C)C(C(=O)C)CCC34)C"}, {"compound_id": 3250438, "pref_name": "N-(2-CHLOROETHYL)-3-[ETHYL[4-[(5-NITRO-2,1-BENZISOTHIAZOL-3-YL)AZO]PHENYL]AMINO]PROPIONAMIDE", "inchikey": "UDSMBLVBRYEGJY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21ClN6O3S/c1-2-26(12-9-19(28)22-11-10-21)15-5-3-14(4-6-15)23-24-20-17-13-16(27(29)30)7-8-18(17)25-31-20/h3-8,13H,2,9-12H2,1H3,(H,22,28)", "smiles": "O=C(NCCCl)CCN(C1=CC=C(N=NC=2SN=C3C=CC(=CC23)[N+](=O)[O-])C=C1)CC"}, {"compound_id": 3218086, "pref_name": "(20S)-5-\u00df-PREGNANE-3A,20-DIOL DIACETATE", "inchikey": "VDZDKQBSTYNFGG-UHFFFAOYSA-N", "inchi": "InChI=1/C25H40O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h15,18-23H,6-14H2,1-5H3", "smiles": "CC(OC(=O)C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC(=O)C"}, {"compound_id": 3448557, "pref_name": "6-BROMO-7-(2,2-DIMETHYL-PROPYL)-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "GRMMXTXMANEDMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15BrN2O2/c1-16(2,3)8-9-11(17)12-13(15(21)14(9)20)19-7-5-4-6-10(19)18-12/h4-7H,8H2,1-3H3", "smiles": "CC(C)(C)CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3239130, "pref_name": "METHYL 5-(CHLOROMETHYL)-2-FUROATE", "inchikey": "PWXMEBZOKUPCST-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO3/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,4H2,1H3", "smiles": "COC(=O)c1ccc(CCl)o1"}, {"compound_id": 3431434, "pref_name": "PIPERONYLIC ACID", "inchikey": "VDVJGIYXDVPQLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)", "smiles": "OC(=O)c1ccc2OCOc2c1"}, {"compound_id": 3226548, "pref_name": "METHYL 2-ACETYL-4-OXOVALERATE", "inchikey": "NXEIASUEVWZIDO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O4/c1-5(9)4-7(6(2)10)8(11)12-3/h7H,4H2,1-3H3", "smiles": "O=C(OC)C(C(=O)C)CC(=O)C"}, {"compound_id": 3451306, "pref_name": "(3-(3-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(4-METHYLPIPERIDIN-1-YL)METHANETHIONE", "inchikey": "BAYZAGRBMSQCHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3S/c1-12-5-8-19(9-6-12)16(21)20-10-7-15(18-20)13-3-2-4-14(17)11-13/h2-4,11-12H,5-10H2,1H3", "smiles": "CC1CCN(CC1)C(=S)N2CCC(=N2)c3cccc(Cl)c3"}, {"compound_id": 3234182, "pref_name": "2,2-BIS[(ALLYLOXY)METHYL]BUTYL HYDROGEN MALEATE", "inchikey": "UFCISMKNGKHPKI-FPLPWBNLSA-N", "inchi": "InChI=1/C16H24O6/c1-4-9-20-11-16(6-3,12-21-10-5-2)13-22-15(19)8-7-14(17)18/h4-5,7-8H,1-2,6,9-13H2,3H3,(H,17,18)", "smiles": "O=C(O)C=CC(=O)OCC(COCC=C)(COCC=C)CC"}, {"compound_id": 3214611, "pref_name": "BACCATIN IV", "inchikey": "CCJGGIKEFAWREN-WBPIOOJSSA-N", "smiles": "CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C"}, {"compound_id": 3194663, "pref_name": "8-QUINOLINECARBOXALDEHYDE", "inchikey": "OVZQVGZERAFSPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO/c12-7-9-4-1-3-8-5-2-6-11-10(8)9/h1-7H", "smiles": "O=Cc1cccc2cccnc12"}, {"compound_id": 3432738, "pref_name": "(E)-3-(2,6-DIMETHOXYPHENYL)-1-(NAPHTHALEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "SXDOUCKPDDQBCY-OUKQBFOZSA-N", "inchi": "InChI=1S/C21H18O3/c1-23-20-8-5-9-21(24-2)18(20)12-13-19(22)17-11-10-15-6-3-4-7-16(15)14-17/h3-14H,1-2H3/b13-12+", "smiles": "COc1cccc(OC)c1\\C=C\\C(=O)c2ccc3ccccc3c2"}, {"compound_id": 2322192, "pref_name": "TOLRESTAT", "inchikey": "LUBHDINQXIHVLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)", "smiles": "COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F"}, {"compound_id": 3447022, "pref_name": "BENOXACOR", "inchikey": "PFJJMJDEVDLPNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3", "smiles": "CC1COc2ccccc2N1C(=O)C(Cl)Cl"}, {"compound_id": 3227439, "pref_name": "PERFLUORO-3,6,9-TRIOXATRIDECANOIC ACID", "inchikey": "GDQLSTSWOFAQNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10HF19O5/c11-2(12,1(30)31)32-7(22,23)8(24,25)34-10(28,29)9(26,27)33-6(20,21)4(15,16)3(13,14)5(17,18)19/h(H,30,31)", "smiles": "OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3456148, "pref_name": "3-{3-[2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY]PROPOXY}-1,4-DIMETHYL-5-P-TOLYL-1H-PYRAZOLE", "inchikey": "AQMQSSZRDFZNGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24Cl4N2O3/c1-15-5-7-17(8-6-15)22-16(2)24(29-30(22)3)33-11-4-10-32-23-19(25)13-18(14-20(23)26)31-12-9-21(27)28/h5-9,13-14H,4,10-12H2,1-3H3", "smiles": "Cc1ccc(cc1)c2c(C)c(OCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nn2C"}, {"compound_id": 3235571, "pref_name": "4-NITRO-A,A,A-TRIFLUOROTOLUENE", "inchikey": "XKYLCLMYQDFGKO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H", "smiles": "O=[N+]([O-])C1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3245591, "pref_name": "LINALYL ISOVALERATE", "inchikey": "WCDGWAIZRYMVOW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-7-15(6,10-8-9-12(2)3)17-14(16)11-13(4)5/h7,9,13H,1,8,10-11H2,2-6H3", "smiles": "O=C(OC(C=C)(C)CCC=C(C)C)CC(C)C"}, {"compound_id": 3207096, "pref_name": "2,2'-DIHYDROXY-4,4'-DIMETHOXYBENZOPHENONE-5,5'-DISULFONIC ACID", "inchikey": "UYZZHENGTKPYMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O11S2/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24)", "smiles": "[Na+].[Na+].COc1cc(O)c(cc1[S]([O-])(=O)=O)C(=O)c2cc(c(OC)cc2O)[S]([O-])(=O)=O"}, {"compound_id": 3439772, "pref_name": "2-(2-CHLOROPHENYL)-7-(PIPERIDIN-1-YLMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "ROIOCRIIVHXSFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClNO2/c22-18-7-3-2-6-16(18)21-13-19(24)17-9-8-15(12-20(17)25-21)14-23-10-4-1-5-11-23/h2-3,6-9,12-13H,1,4-5,10-11,14H2", "smiles": "Clc1ccccc1C2=CC(=O)c3ccc(CN4CCCCC4)cc3O2"}, {"compound_id": 3247740, "pref_name": "N-(2,5-DIMETHOXYPHENYL)-4-[(2-ETHYLPHENYL)AZO]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "TYPLAIODXBMXQL-UHFFFAOYSA-N", "inchi": "InChI=1/C27H25N3O4/c1-4-17-9-6-8-12-22(17)29-30-25-20-11-7-5-10-18(20)15-21(26(25)31)27(32)28-23-16-19(33-2)13-14-24(23)34-3/h5-16,31H,4H2,1-3H3,(H,28,32)", "smiles": "O=C(NC1=CC(OC)=CC=C1OC)C2=CC=3C=CC=CC3C(N=NC=4C=CC=CC4CC)=C2O"}, {"compound_id": 3446326, "pref_name": "N-(3,4-DIPHENYLTHIAZOL-2(3H)-YLIDENE)-4-(3-(THIOPHEN-2-YL)-3A,4-DIHYDROINDENO[1,2-C]PYRAZOL-2(3H)-YL)BENZENESULFONAMIDE", "inchikey": "JIBSJWOKGFTYCU-OVJIMOTJSA-N", "inchi": "InChI=1S/C35H26N4O2S3/c40-44(41,37-35-38(26-13-5-2-6-14-26)31(23-43-35)24-10-3-1-4-11-24)28-19-17-27(18-20-28)39-34(32-16-9-21-42-32)30-22-25-12-7-8-15-29(25)33(30)36-39/h1-21,23,30,34H,22H2/b37-35-", "smiles": "O=S(=O)(\\N=C\\1/SC=C(N1c2ccccc2)c3ccccc3)c4ccc(cc4)N5N=C6C(Cc7ccccc67)C5c8cccs8"}, {"compound_id": 2124028, "pref_name": "FLUPHENAZINE ENANTHATE", "inchikey": "LRWSFOSWNAQHHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3", "smiles": "CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"}, {"compound_id": 3428892, "pref_name": "1,3-DICHLOROPROPENE", "inchikey": "UOORRWUZONOOLO-OWOJBTEDSA-N", "inchi": "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+", "smiles": "ClC\\C=C\\Cl"}, {"compound_id": 3202472, "pref_name": "SCHEMBL895799", "inchikey": "XRXFSKOKCIPNGH-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H16N2OS/c1-12(18-16(17)19)7-8-14-9-10-15(20-14)11-13-5-3-2-4-6-13/h2-6,9-10,12H,11H2,1H3,(H3,17,18,19)/t12-/m0/s1", "smiles": "C[C@@H](C#Cc1ccc(Cc2ccccc2)s1)NC(=N)O"}, {"compound_id": 3210082, "pref_name": "2-(DIETHYLAMINO)ETHYL METHACRYLATE", "inchikey": "SJIXRGNQPBQWMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO2/c1-5-11(6-2)7-8-13-10(12)9(3)4/h3,5-8H2,1-2,4H3", "smiles": "CCN(CC)CCOC(=O)C(C)=C"}, {"compound_id": 3254440, "pref_name": "(2S,3S,4S,5R)-6-[ACETYL-(3-METHYL-5-PHENYLPYRIDIN-2-YL)AMINO]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "VGBLERPZXYBDLR-YEBSBHECSA-N", "inchi": "InChI=1S/C20H22N2O8/c1-10-8-13(12-6-4-3-5-7-12)9-21-18(10)22(11(2)23)30-20-16(26)14(24)15(25)17(29-20)19(27)28/h3-9,14-17,20,24-26H,1-2H3,(H,27,28)/t14-,15-,16+,17-,20?/m0/s1", "smiles": "Cc1cc(cnc1N(C(=O)C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccccc1"}, {"compound_id": 3451359, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N-(2-(5-METHYLFURAN-2-YL)-4-OXOTHIAZOLIDIN-3-YL)PROPANAMIDE", "inchikey": "HSCXOZFRQIUQGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl3N2O4S/c1-8-3-4-13(25-8)17-22(15(23)7-27-17)21-16(24)9(2)26-14-6-11(19)10(18)5-12(14)20/h3-6,9,17H,7H2,1-2H3,(H,21,24)", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN2C(SCC2=O)c3oc(C)cc3"}, {"compound_id": 3250560, "pref_name": "2,5-DIMETHOXY-4-CHLOROANILINE", "inchikey": "YGUFQYGSBVXPMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3", "smiles": "COc1cc(Cl)c(OC)cc1N"}, {"compound_id": 3449063, "pref_name": "(4-CHLOROPHENYL)(DIETHOXYPHOSPHORYL)METHYL 2-(3-(TRIFLUOROMETHYL)PHENOXY)ACETATE", "inchikey": "YZYKWEFLBFITST-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClF3O6P/c1-3-28-31(26,29-4-2)19(14-8-10-16(21)11-9-14)30-18(25)13-27-17-7-5-6-15(12-17)20(22,23)24/h5-12,19H,3-4,13H2,1-2H3", "smiles": "CCOP(=O)(OCC)C(OC(=O)COc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2"}, {"compound_id": 3431955, "pref_name": "1-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)-3-PHENYLUREA ", "inchikey": "FRCVVCOTBTYGTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O2/c1-11-17-14-10-6-5-9-13(14)15(21)20(11)19-16(22)18-12-7-3-2-4-8-12/h2-10H,1H3,(H2,18,19,22)", "smiles": "CC1=Nc2ccccc2C(=O)N1NC(=O)Nc3ccccc3"}, {"compound_id": 3240363, "pref_name": "PERPHENAZINE ENANTHATE", "inchikey": "PWEGQJCIAMJJHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H38ClN3O2S/c1-2-3-4-5-11-28(33)34-21-20-31-18-16-30(17-19-31)14-8-15-32-24-9-6-7-10-26(24)35-27-13-12-23(29)22-25(27)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3", "smiles": "CCCCCCC(=O)OCCN1CCN(CCCN2c3c(Sc4c2cc(Cl)cc4)cccc3)CC1"}, {"compound_id": 3196091, "pref_name": "SEPIAPTERIN", "inchikey": "VPVOXUSPXFPWBN-VKHMYHEASA-N", "inchi": "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1", "smiles": "O=C1N=C(/NC=2NCC(=N/C1=2)C(=O)C(O)C)N"}, {"compound_id": 3214056, "pref_name": "1-(4-METHOXYPHENYL)CYCLOPROPANE-1-CARBOXYLIC ACID", "inchikey": "WCPFQQHADRJANG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c1-14-9-4-2-8(3-5-9)11(6-7-11)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)", "smiles": "COc1ccc(cc1)C1(CC1)C(=O)O"}, {"compound_id": 3254700, "pref_name": "FENBUTRAZATE", "inchikey": "BAQKJENAVQLANS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3", "smiles": "CCC(C(=O)OCCN1CCOC(C1C)c1ccccc1)c1ccccc1"}, {"compound_id": 3203188, "pref_name": "DL-2-PHENYLPROPANE-1,2-DIOL", "inchikey": "LNCZPZFNQQFXPT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O2/c1-9(11,7-10)8-5-3-2-4-6-8/h2-6,10-11H,7H2,1H3", "smiles": "OCC(O)(C=1C=CC=CC1)C"}, {"compound_id": 3240565, "pref_name": "BENTAZEPAM", "inchikey": "AIZFEOPQVZBNGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)", "smiles": "c1ccc(cc1)C2=NCC(=O)Nc3c2c4c(s3)CCCC4"}, {"compound_id": 2127348, "pref_name": "METHYLNALTREXONE", "inchikey": "JVLBPIPGETUEET-GAAHOAFPSA-O", "inchi": "InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1", "smiles": 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"[Ni].Cc1ccc(OP(Oc2ccc(C)cc2)Oc3ccc(C)cc3)cc1.Cc4ccc(OP(Oc5ccc(C)cc5)Oc6ccc(C)cc6)cc4.Cc7ccc(OP(Oc8ccc(C)cc8)Oc9ccc(C)cc9)cc7.Cc%10ccc(OP(Oc%11ccc(C)cc%11)Oc%12ccc(C)cc%12)cc%10"}, {"compound_id": 3252035, "pref_name": "FURFURYL 2-FUROATE", "inchikey": "RRYLJIZZSKSDGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O4/c11-10(9-4-2-6-13-9)14-7-8-3-1-5-12-8/h1-6H,7H2", "smiles": "O=C(OCc1ccco1)c1ccco1"}, {"compound_id": 3239574, "pref_name": "PYRAZINE, 2-METHOXY-3-METHYL-", "inchikey": "VKJIAEQRKBQLLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3", "smiles": "COc1nccnc1C"}, {"compound_id": 3214867, "pref_name": "2,5-DIISOOCTYLHYDROQUINONE", "inchikey": "ZIASSHGVJYKYSN-UHFFFAOYSA-N", "inchi": "InChI=1/C22H38O2/c1-17(2)11-7-5-9-13-19-15-21(23)16-20(22(19)24)14-10-6-8-12-18(3)4/h15-18,23-24H,5-14H2,1-4H3", "smiles": "OC=1C=C(C(O)=C(C1)CCCCCC(C)C)CCCCCC(C)C"}, {"compound_id": 3452285, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-TERT-BUTYL-5,9A,11A-TRIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "FFRHRLXRJVZSBS-KCQAWASRSA-N", "inchi": "InChI=1S/C24H38N2O2/c1-22(2,3)25-21(28)19-8-7-17-16-14-26(6)20-13-15(27)9-11-24(20,5)18(16)10-12-23(17,19)4/h13,16-19H,7-12,14H2,1-6H3,(H,25,28)/t16-,17-,18-,19+,23-,24+/m0/s1", "smiles": "CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@@H]2[C@@]4(C)CCC(=O)C=C14"}, {"compound_id": 3234741, "pref_name": "2-METHYLNAPHTHO(2,1-D)THIAZOLE", "inchikey": "OCRIUIGNOKGMOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NS/c1-8-13-11-7-6-9-4-2-3-5-10(9)12(11)14-8/h2-7H,1H3", "smiles": "Cc1nc2c(s1)c1c(cccc1)cc2"}, {"compound_id": 3456658, "pref_name": "3-(2,4-DIMETHYLPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "KSYQVQGYIPTDQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3OS/c1-7-3-4-9(8(2)5-7)16-6-10(15)11(12,13)14/h3-5H,6H2,1-2H3", "smiles": "Cc1ccc(SCC(=O)C(F)(F)F)c(C)c1"}, {"compound_id": 3251634, "pref_name": "DISODIUM [(9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRYLENE)BIS[IMINO[3-ISOPROPYLPROPANE-1,3-DIYL]]]BIS(BENZENESULPHONATE)", "inchikey": "CUIDPCJCJAPECI-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H46N2O8S2/c1-27(2)25-29(21-23-49-51(45,46)31-13-7-5-8-14-31)41-35-19-20-36(38-37(35)39(43)33-17-11-12-18-34(33)40(38)44)42-30(26-28(3)4)22-24-50-52(47,48)32-15-9-6-10-16-32/h5-20,27-30,41-42H,21-26H2,1-4H3", "smiles": "[Na+].[Na+].CC(C)CC(CCO[S](=O)(=O)c1ccccc1)Nc2ccc([N-]C(CCO[S](=O)(=O)c3ccccc3)CC(C)C)c4C(=O)c5ccccc5C(=O)c24"}, {"compound_id": 3239788, "pref_name": "TRIS(2-(2-(2-METHOXYETHOXY)ETHOXY)ETHYL) ORTHOBORATE", "inchikey": "BYRJZJXBVKUYFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H45BO12/c1-23-4-7-26-10-13-29-16-19-32-22(33-20-17-30-14-11-27-8-5-24-2)34-21-18-31-15-12-28-9-6-25-3/h4-21H2,1-3H3", "smiles": "COCCOCCOCCOB(OCCOCCOCCOC)OCCOCCOCCOC"}, {"compound_id": 3196308, "pref_name": "MEDRYLAMINE", "inchikey": "BXCMCXBSUDRYPF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23NO2/c1-19(2)13-14-21-18(15-7-5-4-6-8-15)16-9-11-17(20-3)12-10-16/h4-12,18H,13-14H2,1-3H3", "smiles": "O(C1=CC=C(C=C1)C(OCCN(C)C)C=2C=CC=CC2)C"}, {"compound_id": 3457186, "pref_name": "5-(METHOXY(2-(((1-PHENYLETHYLIDENE)HYDRAZONO)METHYL)PHENYL)METHYL)-3-METHYLISOXAZOLE", "inchikey": "UNTXOTQGYZOLPB-SUMSNFAJSA-N", "inchi": "InChI=1S/C21H21N3O2/c1-15-13-20(26-24-15)21(25-3)19-12-8-7-11-18(19)14-22-23-16(2)17-9-5-4-6-10-17/h4-14,21H,1-3H3/b22-14+,23-16+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3ccccc3"}, {"compound_id": 3214794, "pref_name": "MIXTURE OF BIS(2-MERCAPTOETHYLOLEATE)METHYL TIN SULPHIDE AND (2-MERCAPTOETHYLOLEATE)DIMETHYLTIN SULPHIDE", "inchikey": "VDXXUMDGMRBLMZ-BYKVKGCRSA-J", "inchi": "InChI=1S/4C20H38O2S.2CH4.H2S.2Sn/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;;;;/h4*9-10,23H,2-8,11-19H2,1H3;2*1H4;1H2;;/q;;;;;;;2*+2/p-4/b4*10-9-;;;;;", "smiles": "C.C.CCCCCCCC/C=CCCCCCCCC(=O)OCC[S-].CCCCCCCC/C=CCCCCCCCC(=O)OCC[S-].CCCCCCCC/C=CCCCCCCCC(=O)OCC[S-].CCCCCCCC/C=CCCCCCCCC(=O)OCC[S-].S.[Sn+2].[Sn+2]"}, {"compound_id": 3225748, "pref_name": "LOSINDOLE", "inchikey": "ZHKXDUQRKZQCQV-KFKAGJAMSA-N", "inchi": "InChI=1S/C19H20ClN/c1-21-11-15-9-14-7-8-16(20)10-17(14)19(18(15)12-21)13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3/t15-,18+,19+/m0/s1", "smiles": "CN1C[C@@H]2Cc3ccc(Cl)cc3[C@H]([C@@H]2C1)c4ccccc4"}, {"compound_id": 3202794, "pref_name": "ANADOLINE", "inchikey": "BIKQEQZZNGCJDA-KSIKZPOJSA-N", "smiles": "C/C=C(C)/C(=O)OCC(C)[C@@H]([C@@H](C)C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O"}, {"compound_id": 3209570, "pref_name": "STYRENE OXIDE", "inchikey": "AWMVMTVKBNGEAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2", "smiles": "C1OC1c1ccccc1"}, {"compound_id": 3242681, "pref_name": "N-PROPYL-N-[2-(2,4,6-TRICHLOROPHENOXY)ETHYL]FORMAMIDE", "inchikey": "UYGPHUXNXJCWGM-UHFFFAOYSA-N", "inchi": 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"inchi": "InChI=1/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)", "smiles": "O=C(OC1CCC2(C)C3C(=O)C=C4C5CC(C(=O)O)(C)CCC5(C)CCC4(C)C3(C)CCC2C1(C)C)C"}, {"compound_id": 2122987, "pref_name": "AMLODIPINE BENZOATE", "inchikey": "RVPCEXXEUXIPEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN2O5.C7H6O2/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;8-7(9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,8,9)", "smiles": "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)c1ccccc1"}, {"compound_id": 3437279, "pref_name": "3-(5-CHLORO-2-OXOINDOLIN-3-YLIDENEAMINO)-2-(4-FLUOROPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "LCQZOAFWEQAWRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClFN3O2S/c18-10-3-6-13-12(7-10)15(16(24)20-13)21-22-14(23)8-25-17(22)9-1-4-11(19)5-2-9/h1-7,17H,8H2,(H,20,21,24)", "smiles": 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"OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3427207, "pref_name": "TAXOL ANALOGUE ", "inchikey": "ZWDPMBMJMPIWMJ-MZXODVADSA-N", "inchi": "InChI=1S/C47H50FNO14/c1-24-31(61-43(57)36(53)35(27-13-9-7-10-14-27)49-41(55)28-17-19-30(48)20-18-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,49,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccc(F)cc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3442951, "pref_name": "3-(1-(3-AMINO-1-((6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-3-O-TOLYLUREIDO)-3-((6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "YWTQPAIXUARMRK-KRARXVKKSA-N", "inchi": "InChI=1S/C30H44N4O11/c1-14-10-8-9-11-15(14)33-28(37)34(16(12-18(31)35)20-22(38-6)24-26(40-20)44-29(2,3)42-24)17(13-19(32)36)21-23(39-7)25-27(41-21)45-30(4,5)43-25/h8-11,16-17,20-27H,12-13H2,1-7H3,(H2,31,35)(H2,32,36)(H,33,37)/t16?,17?,20?,21?,22-,23+,24+,25-,26+,27-", "smiles": "CO[C@@H]1C(O[C@H]2OC(C)(C)O[C@@H]12)C(CC(=O)N)N(C(CC(=O)N)C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)C(=O)Nc5ccccc5C"}, {"compound_id": 2125109, "pref_name": "QUINETHAZONE", "inchikey": "AGMMTXLNIQSRCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)", "smiles": "CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1"}, {"compound_id": 3429318, "pref_name": "5-BROMOSALICYLALDEHYDE", "inchikey": "MKKSTJKBKNCMRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H", "smiles": "Oc1ccc(Br)cc1C=O"}, {"compound_id": 3252899, "pref_name": "REDUCED DOLASETRON", "inchikey": "MLWGAEVSWJXOQJ-SOWKSNBUSA-N", "inchi": "InChI=1S/C19H22N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,18,20,22H,5-8,10H2/t11-,12+,13-,14+,18?", "smiles": "c1ccc2c(c1)c(c[nH]2)C(=O)O[C@@H]1C[C@H]2C[C@H]3C[C@@H](C1)N2CC3O"}, {"compound_id": 3456503, "pref_name": "2-(2-NITROPHENOXY)-N-(5-PHENYL-1,3,4-OXADIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "WCWXHOCDFKPJMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N5O5S/c23-14(10-26-13-9-5-4-8-12(13)22(24)25)18-17(28)19-16-21-20-15(27-16)11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,19,21,23,28)", "smiles": "[O-][N+](=O)c1ccccc1OCC(=O)NC(=S)Nc2oc(nn2)c3ccccc3"}, {"compound_id": 3257292, "pref_name": "N-L-ALANYL-L-VALINE", "inchikey": "LIWMQSWFLXEGMA-WDSKDSINSA-N", "inchi": "InChI=1/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)", "smiles": "O=C(O)C(NC(=O)C(N)C)C(C)C"}, {"compound_id": 3228916, "pref_name": "(Z)-1-[3-(9-OCTADECENYLAMINO)PROPYL]-1H-PYRROLE-2,5-DIONE", "inchikey": "MPADOMMKFQAZGN-KTKRTIGZSA-N", "inchi": "InChI=1/C25H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-22-18-23-27-24(28)19-20-25(27)29/h9-10,19-20,26H,2-8,11-18,21-23H2,1H3", "smiles": "CCCCCCCCC=C/CCCCCCCCNCCCN1C(=O)C=CC1=O"}, {"compound_id": 3454213, "pref_name": "(E)-2-(2-(5-CHLORO-3-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "LVLVVLOGQCEMFD-YDZHTSKRSA-N", "inchi": "InChI=1S/C16H13ClF3N3O3/c1-21-14(24)13(23-25-2)10-5-3-4-6-12(10)26-15-11(16(18,19)20)7-9(17)8-22-15/h3-8H,1-2H3,(H,21,24)/b23-13+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ncc(Cl)cc2C(F)(F)F"}, {"compound_id": 2131598, "pref_name": "IOFLUPANE I 123", "inchikey": "HXWLAJVUJSVENX-HFIFKADTSA-N", "inchi": "InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1/i20-4", "smiles": "COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@H]1N2CCCF"}, {"compound_id": 3256302, "pref_name": "1,4-DIOXASPIRO[4.5]DECANE, 2-(CHLOROMETHYL)-8-(1,1-DIMETHYLETHYL)-", "inchikey": "KIXLXDKXQXRUSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23ClO2/c1-12(2,3)10-4-6-13(7-5-10)15-9-11(8-14)16-13/h10-11H,4-9H2,1-3H3", "smiles": "CC(C)(C)C1CCC2(CC1)OCC(CCl)O2"}, {"compound_id": 3243607, "pref_name": "BENZOIC ACID, 2,3,5-TRICHLORO-6-HYDROXY-", "inchikey": "IIHCUZVBIMTHEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl3O3/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,11H,(H,12,13)", "smiles": "OC(=O)c1c(O)c(Cl)cc(Cl)c1Cl"}, {"compound_id": 3224630, "pref_name": "DAMINOZIDE", "inchikey": "NOQGZXFMHARMLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)", "smiles": "CN(C)NC(=O)CCC(O)=O"}, {"compound_id": 3450253, "pref_name": "N-TERT-BUTYL-3-((TERT-BUTYLDIMETHYLSILYLOXY)METHYL)-N'-(4-ETHYLBENZOYL)-5-METHYLBENZOHYDRAZIDE", "inchikey": "AKGZWUDGVPMULV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H42N2O3Si/c1-11-21-12-14-23(15-13-21)25(31)29-30(27(3,4)5)26(32)24-17-20(2)16-22(18-24)19-33-34(9,10)28(6,7)8/h12-18H,11,19H2,1-10H3,(H,29,31)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(CO[Si](C)(C)C(C)(C)C)c2)C(C)(C)C"}, {"compound_id": 3247885, "pref_name": "PHENYL XYLYLMETHANE", "inchikey": "LJBGURBFHJJQQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16/c1-12-8-9-13(2)15(10-12)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3", "smiles": "Cc1ccc(C)c(Cc2ccccc2)c1"}, {"compound_id": 2124451, "pref_name": "LETERMOVIR", "inchikey": "FWYSMLBETOMXAG-QHCPKHFHSA-N", "inchi": "InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1", "smiles": "COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1"}, {"compound_id": 3428445, "pref_name": "(Z)-1-(4-((2-BUTYL-5-((1-BUTYL-3-((2-METHYLTHIAZOL-4-YL)METHYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)PHENYL)CYCLOPENTANECARBOXYLIC ACID ", "inchikey": "JNVJJEJSICHPPI-VEILYXNESA-N", "inchi": "InChI=1S/C33H41N5O4S/c1-4-6-10-29-34-19-27(37(29)20-24-11-13-25(14-12-24)33(31(40)41)15-8-9-16-33)18-28-30(39)36(17-7-5-2)32(42)38(28)21-26-22-43-23(3)35-26/h11-14,18-19,22H,4-10,15-17,20-21H2,1-3H3,(H,40,41)/b28-18-", "smiles": "CCCCN1C(=O)N(Cc2csc(C)n2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C5(CCCC5)C(=O)O)\\C1=O"}, {"compound_id": 3435362, "pref_name": "3-(3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPOXY)PHENYL DIMETHYLCARBAMATE", "inchikey": "UBERCENTKPAOHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F3NO4/c1-23(2)18(24)27-17-6-3-5-16(13-17)26-12-4-11-25-15-9-7-14(8-10-15)19(20,21)22/h3,5-10,13H,4,11-12H2,1-2H3", "smiles": "CN(C)C(=O)Oc1cccc(OCCCOc2ccc(cc2)C(F)(F)F)c1"}, {"compound_id": 3433380, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL 3-(2,2-DICHLOROETHENYL)-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "PRHIGBDEMNSYRG-ZZJXXMMESA-N", "inchi": "InChI=1S/C42H58Cl2O9/c1-9-22(2)36-25(5)15-16-41(53-36)20-29-18-28(52-41)14-13-24(4)35(51-39(47)33-30(19-32(43)44)40(33,7)8)23(3)11-10-12-27-21-49-37-34(45)26(6)17-31(38(46)50-29)42(27,37)48/h10-13,17,19,22-23,25,28-31,33-37,45,48H,9,14-16,18,20-21H2,1-8H3/b11-10+,24-13+,27-12+/t22?,23-,25-,28+,29-,30?,31-,33?,34+,35-,36+,37+,41+,42+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)C4C(C=C(Cl)Cl)C4(C)C)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3194587, "pref_name": "2,6-DICHLORO-4-NITROBENZENEDIAZONIUM SULPHATE (2:1)", "inchikey": 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"1,2,2,3,3,4,4,5,5,6-DECAFLUORO-6-(TRIFLUOROMETHYL)CYCLOHEXANESULFONIC ACID", "inchikey": "OXERQBBCHXVBLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HF13O3S/c8-1(7(18,19)20)2(9,10)3(11,12)4(13,14)5(15,16)6(1,17)24(21,22)23/h(H,21,22,23)", "smiles": "OS(=O)(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)F"}, {"compound_id": 3458823, "pref_name": "(E)-N'-(4-(DIMETHYLAMINO)BENZYLIDENE)-2-HYDROXY-4-METHYLBENZOHYDRAZIDE", "inchikey": "RVGBCNOEGLTIJO-WOJGMQOQSA-N", "inchi": "InChI=1S/C17H19N3O2/c1-12-4-9-15(16(21)10-12)17(22)19-18-11-13-5-7-14(8-6-13)20(2)3/h4-11,21H,1-3H3,(H,19,22)/b18-11+", "smiles": "CN(C)c1ccc(\\C=N\\NC(=O)c2ccc(C)cc2O)cc1"}, {"compound_id": 3440230, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(3,4,5-TRIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "QNUIEIPODMXRPP-LGUFXXKBSA-N", "inchi": "InChI=1S/C32H34N2O8/c1-20(35)34-28(23-15-29(38-3)31(40-5)30(16-23)39-4)17-27(33-34)21-11-13-24(14-12-21)42-18-22-9-7-8-10-25(22)26(19-37-2)32(36)41-6/h7-16,19,28H,17-18H2,1-6H3/b26-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4cc(OC)c(OC)c(OC)c4)C(=O)C"}, {"compound_id": 3239473, "pref_name": "(Z)-1,1,1,4,4,4-HEXAFLUORO-2-BUTENE", "inchikey": "NLOLSXYRJFEOTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H", "smiles": "FC(F)(F)C=CC(F)(F)F"}, {"compound_id": 3208997, "pref_name": "BENZENESULFONIC ACID, 2-[[5-AMINO-3-METHYL-1-(3-SULFOPHENYL)-1H-PYRAZOL-4-YL]AZO]-4,5-DICHLORO-, CALCIUM SALT (1:1)", "inchikey": "QTQDGRZHBINSNZ-ANVLNOONSA-L", "inchi": "InChI=1S/C16H13Cl2N5O6S2/c1-8-15(21-20-13-6-11(17)12(18)7-14(13)31(27,28)29)16(19)23(22-8)9-3-2-4-10(5-9)30(24,25)26/h2-7H,19H2,1H3,(H,24,25,26)(H,27,28,29)/b21-20+", "smiles": "[Ca++].Cc1nn(c(N)c1N=Nc1c(cc(Cl)c(Cl)c1)S(=O)(=O)O)c1cc(ccc1)S(=O)(=O)O"}, {"compound_id": 3455994, "pref_name": "NAPHTHALEN-1-YL DIMETHYLCARBAMATE", "inchikey": "QNLGINLKNITHFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO2/c1-14(2)13(15)16-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3", "smiles": "CN(C)C(=O)Oc1cccc2ccccc12"}, {"compound_id": 3248635, "pref_name": "PIPOFEZINE", "inchikey": "SDYYIRPAZHJOLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3", "smiles": "CN1CCN(CC1)c2cc3N(C)c4ccccc4Oc3nn2"}, {"compound_id": 3206116, "pref_name": "1-[6-METHYL-3-(4-METHYL-3-PENTENYL)-3-CYCLOHEXEN-1-YL]PROPAN-1-ONE", "inchikey": "OUBOBKVUUOVECA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O/c1-5-16(17)15-11-14(10-9-13(15)4)8-6-7-12(2)3/h7,10,13,15H,5-6,8-9,11H2,1-4H3", "smiles": "O=C(CC)C1CC(=CCC1C)CCC=C(C)C"}, {"compound_id": 3252879, "pref_name": "BENZO[B]THIOPHEN-3(2H)-ONE, 5,7-DICHLORO-2-(6-CHLORO-4-METHYL-3-OXOBENZO[B]THIEN-2(3H)-YLIDENE)-4-METHYL-", "inchikey": "TULCTDCFTZEZKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H9Cl3O2S2/c1-6-3-8(19)4-11-12(6)14(22)17(24-11)18-15(23)13-7(2)9(20)5-10(21)16(13)25-18/h3-5H,1-2H3/b18-17-", "smiles": "Cc1cc(Cl)cc2c1C(=O)/C(=C1/Sc3c(C1=O)c(C)c(Cl)cc3Cl)/S2"}, {"compound_id": 3217607, "pref_name": "SODIUM 4-HYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO](PHENYLAMINO)NAPHTHALENE-2-SULPHONATE", "inchikey": "NDGWXZGUWCTGKF-UHFFFAOYSA-M", "inchi": "InChI=1/C22H16N4O7S.Na/c27-18-11-10-14(26(29)30)12-17(18)24-25-20-21(28)16-9-5-4-8-15(16)19(22(20)34(31,32)33)23-13-6-2-1-3-7-13;/h1-12,23,27-28H,(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(O)C(N=NC2=C(O)C=3C=CC=CC3C(NC=4C=CC=CC4)=C2S(=O)(=O)[O-])=C1"}, {"compound_id": 3451334, "pref_name": "N-(4-PYRROL-1-YL)-3-NITRO BENZOYL)BENZOIC ACID HYDRAZIDE", "inchikey": "XGLVLJDVSSSAKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O4/c23-17(13-6-8-15(9-7-13)21-10-1-2-11-21)19-20-18(24)14-4-3-5-16(12-14)22(25)26/h1-12H,(H,19,23)(H,20,24)", "smiles": "[O-][N+](=O)c1cccc(c1)C(=O)NNC(=O)c2ccc(cc2)n3cccc3"}, {"compound_id": 3240982, "pref_name": "QUINACAINOL", "inchikey": "OPNPUTUBENWDBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N2O/c1-21(2,3)20-14-17(16-6-4-5-7-18(16)23-20)19(24)9-8-15-10-12-22-13-11-15/h4-7,14-15,19,22,24H,8-13H2,1-3H3", "smiles": "CC(C)(C)c1cc(C(O)CCC2CCNCC2)c3ccccc3n1"}, {"compound_id": 3203208, "pref_name": "1,3,5-TRIAZINE-2(1H)-THIONE, TETRAHYDRO-5-(2-HYDROXYETHYL)-", "inchikey": "NATVVRFRJHJKDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N3OS/c9-2-1-8-3-6-5(10)7-4-8/h9H,1-4H2,(H2,6,7,10)", "smiles": "OCCN1CNC(=S)NC1"}, {"compound_id": 3256076, "pref_name": "4-NITROBENZOIC ACID", "inchikey": "OTLNPYWUJOZPPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)", "smiles": "C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]"}, {"compound_id": 3435185, "pref_name": "3-(5-CHLORO-4-FLUORO-2-NITROPHENYL)-2-NITROTHIOPHENE", "inchikey": "FLHGHSOJXMHPQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4ClFN2O4S/c11-7-3-6(9(13(15)16)4-8(7)12)5-1-2-19-10(5)14(17)18/h1-4H", "smiles": "[O-][N+](=O)c1cc(F)c(Cl)cc1c2ccsc2[N+](=O)[O-]"}, {"compound_id": 3246512, "pref_name": "CYCLOPENTANONE OXIME", "inchikey": "YGNXYFLJZILPEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO/c7-6-5-3-1-2-4-5/h7H,1-4H2", "smiles": "ON=C1CCCC1"}, {"compound_id": 2126175, "pref_name": "CEDIRANIB", "inchikey": "XXJWYDDUDKYVKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3", "smiles": "COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1"}, {"compound_id": 3217776, "pref_name": "2,3,5,6-TETRAMETHYLPYRIDINE", "inchikey": "ZAAVUWIYUMVQJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-6-5-7(2)9(4)10-8(6)3/h5H,1-4H3", "smiles": "Cc1cc(C)c(C)nc1C"}, {"compound_id": 3447025, "pref_name": "2,2-DICHLORO-N-(2-ETHYLPHENYL)ACETAMIDE", "inchikey": "BOHLNFADLKPIJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11Cl2NO/c1-2-7-5-3-4-6-8(7)13-10(14)9(11)12/h3-6,9H,2H2,1H3,(H,13,14)", "smiles": "CCc1ccccc1NC(=O)C(Cl)Cl"}, {"compound_id": 3252559, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(3-HYDROXY-4-OXO-2-PHENYLCHROMEN-7-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "FAJWSFCXQJXRMW-WQUGZTNDSA-N", "inchi": "InChI=1S/C21H18O10/c22-13-11-7-6-10(29-21-17(26)14(23)16(25)19(31-21)20(27)28)8-12(11)30-18(15(13)24)9-4-2-1-3-5-9/h1-8,14,16-17,19,21,23-26H,(H,27,28)/t14-,16-,17+,19-,21?/m0/s1", "smiles": "c1ccc(cc1)c1c(c(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3446835, "pref_name": "3-METHYL-BENZOIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER", "inchikey": "ZGOXUATVLGSENO-TURLNZPNSA-N", "inchi": "InChI=1S/C34H26N2O7/c1-17-6-5-7-18(10-17)33(37)43-32-21-14-27-26(41-16-42-27)13-20(21)29(30-22(32)15-40-34(30)38)19-11-25-31(28(12-19)39-2)36-24-9-4-3-8-23(24)35-25/h3-14,22,29-30,32H,15-16H2,1-2H3/t22-,29+,30-,32+/m0/s1", "smiles": "COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](OC(=O)c6cccc(C)c6)c7cc8OCOc8cc47"}, {"compound_id": 3222069, "pref_name": "4-{[(1H-BENZOTRIAZOL-1-YL)METHYL]SULFAMOYL}BENZOIC ACID", "inchikey": "RLUGGKWDBJPDKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O4S/c19-14(20)10-5-7-11(8-6-10)23(21,22)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2,(H,19,20)", "smiles": "OC(=O)c1ccc(cc1)S(=O)(=O)NCn1nnc2ccccc12"}, {"compound_id": 3219711, "pref_name": "3-FLUOROBENZALDEHYDE", "inchikey": "PIKNVEVCWAAOMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5FO/c8-7-3-1-2-6(4-7)5-9/h1-5H", "smiles": "O=CC=1C=CC=C(F)C1"}, {"compound_id": 3456217, "pref_name": "QUINOLIN-2-YL DIMETHYLCARBAMATE", "inchikey": "QMOQCIHAJVGJMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2/c1-14(2)12(15)16-11-8-7-9-5-3-4-6-10(9)13-11/h3-8H,1-2H3", "smiles": "CN(C)C(=O)Oc1ccc2ccccc2n1"}, {"compound_id": 3430115, "pref_name": "2-(3-AMINOPHENOXY)-5-HEXYLPHENOL", "inchikey": "ZRRRBQYWHBBQGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO2/c1-2-3-4-5-7-14-10-11-18(17(20)12-14)21-16-9-6-8-15(19)13-16/h6,8-13,20H,2-5,7,19H2,1H3", "smiles": "CCCCCCc1ccc(Oc2cccc(N)c2)c(O)c1"}, {"compound_id": 3211047, "pref_name": "HYDROXYTETRACAINE [INN:BAN:DCF]", "inchikey": "DHCUQNSUUYMFGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O3/c1-4-5-8-16-12-6-7-13(14(18)11-12)15(19)20-10-9-17(2)3/h6-7,11,16,18H,4-5,8-10H2,1-3H3", "smiles": "CCCCNc1ccc(C(=O)OCCN(C)C)c(O)c1"}, {"compound_id": 3196212, "pref_name": "4-((4-AMINOPHENYL)METHYL)-2-ETHYL-6-METHYLANILINE", "inchikey": "XSVKKJLZPRFMCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-3-14-10-13(8-11(2)16(14)18)9-12-4-6-15(17)7-5-12/h4-8,10H,3,9,17-18H2,1-2H3", "smiles": "CCc1c(N)c(C)cc(Cc2ccc(N)cc2)c1"}, {"compound_id": 2123988, "pref_name": "FIDAXOMICIN", "inchikey": "ZVGNESXIJDCBKN-UUEYKCAUSA-N", "inchi": "InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1", "smiles": "CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\\C=C\\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C"}, {"compound_id": 3457225, "pref_name": "(S)-ETHYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)-4-METHYLPENTANOATE", "inchikey": "QQMYHINSSKZYQP-VSGCLNPGSA-N", "inchi": "InChI=1S/C17H22ClNO3/c1-4-22-17(21)15(11-12(2)3)19-16(20)10-7-13-5-8-14(18)9-6-13/h5-10,12,15H,4,11H2,1-3H3,(H,19,20)/b10-7+/t15-/m0/s1", "smiles": "CCOC(=O)[C@H](CC(C)C)NC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3431537, "pref_name": "4-CHLORO-2-(3-CHLOROPHENYLCARBAMOYL)PHENYL HEXYLCARBAMATE ", "inchikey": "FORDENPUNDZVOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22Cl2N2O3/c1-2-3-4-5-11-23-20(26)27-18-10-9-15(22)13-17(18)19(25)24-16-8-6-7-14(21)12-16/h6-10,12-13H,2-5,11H2,1H3,(H,23,26)(H,24,25)", "smiles": "CCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2cccc(Cl)c2"}, {"compound_id": 2320877, "pref_name": "SERTACONAZOLE", "inchikey": "JLGKQTAYUIMGRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1"}, {"compound_id": 3249890, "pref_name": "5-METHYL-1-PHENYLHEXANE-1,3-DIONE", "inchikey": "XVTWRQCEQFDSBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O2/c1-10(2)8-12(14)9-13(15)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(C)CC(=O)CC(=O)c1ccccc1"}, {"compound_id": 3246464, "pref_name": "9,10-ANTHRACENEDIONE, 1,2,5-TRIHYDROXY-6-METHYL-", "inchikey": "BATFHSIVMJJJAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3", "smiles": "Cc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1O"}, {"compound_id": 3211554, "pref_name": "2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-OCTADEC-6-ENOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHANAMINE (AMINES, C18 MOST STABLE UNSATURATED 18 EO)", "inchikey": "ZCCZIHJXQGHSJQ-OUKQBFOZSA-N", "inchi": "InChI=1S/C54H109NO18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-56-21-23-58-25-27-60-29-31-62-33-35-64-37-39-66-41-43-68-45-47-70-49-51-72-53-54-73-52-50-71-48-46-69-44-42-67-40-38-65-36-34-63-32-30-61-28-26-59-24-22-57-20-18-55/h12-13H,2-11,14-55H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3455432, "pref_name": "N-METHYL-N-PHENYL-2-(3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "ZTDXFAHMKUJDGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11F3N2O3/c1-18(9-5-3-2-4-6-9)11(19)8-20-12-7-10(17-21-12)13(14,15)16/h2-7H,8H2,1H3", "smiles": "CN(C(=O)COc1onc(c1)C(F)(F)F)c2ccccc2"}, {"compound_id": 3458760, "pref_name": "3-METHYL-9-METHOXY-5-(4-CHLOROPHENYL)-2-(2,5-DIMETHOXYPHENYL)-PYRIMIDO[4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "ZWMDXBSJAJNTDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22ClN3O4/c1-15-29-26-24(27(32)31(15)22-14-19(34-3)10-12-23(22)35-4)20-13-18(33-2)9-11-21(20)30-25(26)16-5-7-17(28)8-6-16/h5-14H,1-4H3", "smiles": "COc1ccc(OC)c(c1)N2C(=Nc3c(nc4ccc(OC)cc4c3C2=O)c5ccc(Cl)cc5)C"}, {"compound_id": 3237127, "pref_name": "ETHYL 2-BROMOBUTYRATE", "inchikey": "XIMFCGSNSKXPBO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3", "smiles": "O=C(OCC)C(Br)CC"}, {"compound_id": 3194778, "pref_name": "2-METHYLBUTYL PROPIONATE", "inchikey": "MVJLYXCJBPXRCY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-4-7(3)6-10-8(9)5-2/h7H,4-6H2,1-3H3", "smiles": "O=C(OCC(C)CC)CC"}, {"compound_id": 3256017, "pref_name": "PHENYL VINYL SULPHOXIDE", "inchikey": "MZMJHXFYLRTLQX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8OS/c1-2-10(9)8-6-4-3-5-7-8/h2-7H,1H2", "smiles": "O=S(C=C)C=1C=CC=CC1"}, {"compound_id": 3442331, "pref_name": "(1R,6AS,8S,10AS,12AR)-8-HYDROXY-10A,12A-DIMETHYL-1-((R)-6-METHYL-5-METHYLENEHEPTAN-2-YL)-1,2,3,5,6,6A,7,8,9,10,10A,11,12,12A-TETRADECAHYDRONAPHTHO[1,2-H]QUINOLINIUM", "inchikey": "JZFNKAMRJSGWIF-QOPGFCJXSA-N", "inchi": "InChI=1S/C28H45NO/c1-18(2)19(3)7-8-20(4)24-13-16-29-26-23-10-9-21-17-22(30)11-14-27(21,5)25(23)12-15-28(24,26)6/h18,20-22,24,30H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,27+,28-/m1/s1", "smiles": "CC(C)C(=C)CC[C@@H](C)[C@H]1CCN=C2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C[C@@H]4CC3"}, {"compound_id": 3245701, "pref_name": "5,7-DICHLORO-1,2-DIHYDRO-2-(1-OXONAPHTHO[2,1-B]THIEN-2(1H)-YLIDENE)-3H-INDOL-3-ONE", "inchikey": "BKVJJSTZTYUNCH-UHFFFAOYSA-N", "inchi": "InChI=1/C20H9Cl2NO2S/c21-10-7-12-16(13(22)8-10)23-17(18(12)24)20-19(25)15-11-4-2-1-3-9(11)5-6-14(15)26-20/h1-8,23H", "smiles": "O=C1C=2C=C(Cl)C=C(Cl)C2NC1=C3SC=4C=CC=5C=CC=CC5C4C3=O"}, {"compound_id": 3250481, "pref_name": "PHENYL ACRYLATE", "inchikey": "WRAQQYDMVSCOTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O2/c1-2-9(10)11-8-6-4-3-5-7-8/h2-7H,1H2", "smiles": "C=CC(=O)Oc1ccccc1"}, {"compound_id": 2128316, "pref_name": "T-62", "inchikey": "OTZVBZFYMFTYKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2", "smiles": "Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2"}, {"compound_id": 3456289, "pref_name": "2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)-N-METHYLPROPANAMIDE", "inchikey": "GIYOFQZEPQYSRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl2N2O3/c1-9(14(20)18-2)21-11-3-5-12(6-4-11)22-15-13(17)7-10(16)8-19-15/h3-9H,1-2H3,(H,18,20)", "smiles": "CNC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 2324106, "pref_name": "CESIUM CS-131", "inchikey": "TVFDJXOCXUVLDH-YPZZEJLDSA-N", "inchi": "InChI=1S/Cs/i1-2", "smiles": "[131Cs]"}, {"compound_id": 3212592, "pref_name": "DI-BETA-NAPHTHYL-P-PHENYLENEDIAMINE", "inchikey": "KJNQZNYESTUILY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N2/c27-23-13-14-24(28)26(22-12-10-18-6-2-4-8-20(18)16-22)25(23)21-11-9-17-5-1-3-7-19(17)15-21/h1-16H,27-28H2", "smiles": "NC1=C(C2=CC3=CC=CC=C3C=C2)C(=C(N)C=C1)C1=CC2=CC=CC=C2C=C1"}, {"compound_id": 3227855, "pref_name": "FREQUENTIN", "inchikey": "MHZVWXOKIRZLCJ-XZQMCIKJSA-N", "inchi": "InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10-,11+,12-,14-/m1/s1", "smiles": "CCC/C=C/C=C/[C@@H]1C[C@H]([C@H](C(=O)[C@H]1C=O)O)O"}, {"compound_id": 3456259, "pref_name": "2-AMINO-6-SEC-BUTYL-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "QRRRZFZQNYCYER-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O3/c1-3-7(2)8-4-5-10-9(6-8)12(17)11(13(15)18)14(16)19-10/h4-7H,3,16H2,1-2H3,(H2,15,18)", "smiles": "CCC(C)c1ccc2OC(=C(C(=O)N)C(=O)c2c1)N"}, {"compound_id": 3435200, "pref_name": "N-(2-(METHYLCARBAMOYL)-4-CHLORO-6-METHYLPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(HYDROXYMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "RXGVVZSYEKQXQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17Cl2N5O3/c1-10-6-11(20)7-13(18(28)22-2)16(10)24-19(29)15-8-12(9-27)25-26(15)17-14(21)4-3-5-23-17/h3-8,27H,9H2,1-2H3,(H,22,28)(H,24,29)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(CO)nn2c3ncccc3Cl"}, {"compound_id": 3449238, "pref_name": "2-BUTYL-3-METHYLQUINOLIN-4-YL ACETATE", "inchikey": "OEIJEZHBNJIVIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO2/c1-4-5-9-14-11(2)16(19-12(3)18)13-8-6-7-10-15(13)17-14/h6-8,10H,4-5,9H2,1-3H3", "smiles": "CCCCc1nc2ccccc2c(OC(=O)C)c1C"}, {"compound_id": 3204738, "pref_name": "TERT-BUTYL HYDROGEN PEROXYMALEATE", "inchikey": "RBZDHWBQZNJHBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O6/c1-8(2,3)14-13-7(10)5-4-6(9)12-11/h4-5,11H,1-3H3", "smiles": "O=C(OO)C=CC(=O)OOC(C)(C)C"}, {"compound_id": 3205151, "pref_name": "DIOCTYL DODECANEDIOATE", "inchikey": "VOPZYEZDPBASFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H54O4/c1-3-5-7-9-17-21-25-31-27(29)23-19-15-13-11-12-14-16-20-24-28(30)32-26-22-18-10-8-6-4-2/h3-26H2,1-2H3", "smiles": "CCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC"}, {"compound_id": 3435125, "pref_name": "9-BROMO-10-(BROMOMETHYL)-2,3,6,7-TETRAMETHOXYPHENANTHRENE", "inchikey": "ZFOCWCWIQJPDOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18Br2O4/c1-22-15-5-10-11-6-16(23-2)18(25-4)8-13(11)19(21)14(9-20)12(10)7-17(15)24-3/h5-8H,9H2,1-4H3", "smiles": "COc1cc2c(Br)c(CBr)c3cc(OC)c(OC)cc3c2cc1OC"}, {"compound_id": 3254736, "pref_name": "2,2'-DIHYDROXY-4-METHOXYBENZOPHENONE", "inchikey": "MEZZCSHVIGVWFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3", "smiles": "COc1ccc(C(=O)c2ccccc2O)c(O)c1"}, {"compound_id": 3244335, "pref_name": "1,1,1,2-TETRACHLOROPROPANE", "inchikey": "FEKGWIHDBVDVSM-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4Cl4/c1-2(4)3(5,6)7/h2H,1H3", "smiles": "ClC(C)C(Cl)(Cl)Cl"}, {"compound_id": 3442204, "pref_name": "4-(6-CHLORO-PYRIDIN-3-YLMETHYL)-7-ISOPROPYL-5-NITRO-1,2,3,3A,4,6,7,8,9,9A-DECAHYDRO-4,7,8A-TRIAZA-CYCLOPENTA[B]NAPHTHALENE", "inchikey": "WHNGMNTZKOCTSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN5O2/c1-2-21-11-16(24(25)26)18-22(12-21)10-14-4-3-5-15(14)23(18)9-13-6-7-17(19)20-8-13/h6-8,14-15H,2-5,9-12H2,1H3", "smiles": "CCN1CN2CC3CCCC3N(Cc4ccc(Cl)nc4)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3206486, "pref_name": "BENZYL TIGLATE", "inchikey": "QRGSTISKDZCDHV-XCVCLJGOSA-N", "inchi": "InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+", "smiles": "CC=C(/C)C(=O)OCc1ccccc1"}, {"compound_id": 2128694, "pref_name": "VOROLANIB", "inchikey": "KMIOJWCYOHBUJS-HAKPAVFJSA-N", "inchi": "InChI=1S/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25H,7-8,11H2,1-4H3,(H,26,31)(H,27,30)/b17-10-/t15-/m0/s1", "smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1"}, {"compound_id": 3454067, "pref_name": "N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)-N'-PROPOXYFORMIMIDAMIDE", "inchikey": "ZFHHHVXQQMMOCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14Cl2N2O/c1-3-5-11-12(14)7-10(8-13(11)15)16-9-17-18-6-4-2/h1,7-9H,4-6H2,2H3,(H,16,17)", "smiles": "CCCO\\N=C\\Nc1cc(Cl)c(CC#C)c(Cl)c1"}, {"compound_id": 3428746, "pref_name": "(E)-1-(2,4-DIHYDROXY-PHENYL)-3-(2-HYDROXY-PHENYL)-PROPENONE ", "inchikey": "MACMAADVRVVHBD-VMPITWQZSA-N", "inchi": "InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+", "smiles": "Oc1ccc(C(=O)\\C=C\\c2ccccc2O)c(O)c1"}, {"compound_id": 3454383, "pref_name": "N-ETHYL-4-METHOXY-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "AJNMZOFIKNDCEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9Cl3N4O/c1-3-11-5-12-4(7(8,9)10)13-6(14-5)15-2/h3H2,1-2H3,(H,11,12,13,14)", "smiles": "CCNc1nc(OC)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3460357, "pref_name": "2-(9-ETHYL-9H-CARBAZOL-3-YLAMINO)-2-OXOETHYL 4-METHYLPIPERIDINE-1-CARBODITHIOATE", "inchikey": "PMXFCDTZKKHBTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3OS2/c1-3-26-20-7-5-4-6-18(20)19-14-17(8-9-21(19)26)24-22(27)15-29-23(28)25-12-10-16(2)11-13-25/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,27)", "smiles": "CCn1c2ccccc2c3cc(NC(=O)CSC(=S)N4CCC(C)CC4)ccc13"}, {"compound_id": 3458184, "pref_name": "2,6-DIMETHOXY-4-HIDROXYBENZALDEHYDE-1-PHENYLSEMICARBAZONE", "inchikey": "KUQREZZBVFTHKB-LICLKQGHSA-N", "inchi": "InChI=1S/C16H17N3O4/c1-22-14-8-12(20)9-15(23-2)13(14)10-17-16(21)19-18-11-6-4-3-5-7-11/h3-10,18,20H,1-2H3,(H,19,21)/b17-10+", "smiles": "COc1cc(O)cc(OC)c1\\C=N\\C(=O)NNc2ccccc2"}, {"compound_id": 3235032, "pref_name": "N-[(1E)-4-{BIS[4-(DIMETHYLAMINO)PHENYL]METHYLIDENE}NAPHTHALEN-1(4H)-YLIDENE]CYCLOHEXANAMINIUM CHLORIDE", "inchikey": "XPYRKKDYSGJSKK-FSTCSSKCSA-N", "inchi": "InChI=1S/C33H37N3/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26/h8-9,12-23,26H,5-7,10-11H2,1-4H3/p+1", "smiles": "[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(NC2CCCCC2)c2ccccc12"}, {"compound_id": 3259422, "pref_name": "BILIVERDIN", "inchikey": "QBUVFDKTZJNUPP-BBROENKCSA-N", "inchi": "InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-", "smiles": "O=C(O)CCC=1C(N=C(C=C2NC(=O)C(C=C)=C2C)C1C)=CC=3NC(C=C4NC(=O)C(=C4C=C)C)=C(C3CCC(=O)O)C"}, {"compound_id": 2125949, "pref_name": "BENZBROMARONE", "inchikey": "WHQCHUCQKNIQEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3", "smiles": "CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3226651, "pref_name": "ETHANOL, 2-[[4-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-1-NAPHTHALENYL]AMINO]-", "inchikey": "DQMYXIPCBKSDCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN5O5/c19-14-9-11(23(26)27)10-17(24(28)29)18(14)22-21-16-6-5-15(20-7-8-25)12-3-1-2-4-13(12)16/h1-6,9-10,20,25H,7-8H2/b22-21+", "smiles": "OCCNc1c2ccccc2c(cc1)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3451086, "pref_name": "N-(3,4-DIMETHOXYBENZYL)-4-(P-TOLYLOXY)BENZAMIDE", "inchikey": "PLFSCWRAOACYRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23NO4/c1-16-4-9-19(10-5-16)28-20-11-7-18(8-12-20)23(25)24-15-17-6-13-21(26-2)22(14-17)27-3/h4-14H,15H2,1-3H3,(H,24,25)", "smiles": "COc1ccc(CNC(=O)c2ccc(Oc3ccc(C)cc3)cc2)cc1OC"}, {"compound_id": 2123360, "pref_name": "CEFOXITIN SODIUM", "inchikey": "GNWUOVJNSFPWDD-XMZRARIVSA-M", "inchi": "InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/q;+1/p-1/t14-,16+;/m1./s1", "smiles": "CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+]"}, {"compound_id": 2129084, "pref_name": "AZD1305", "inchikey": "BLLNYXOLLAVTRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28)", "smiles": "CC(C)(C)OC(=O)NCCN1CC2CN(CCOc3ccc(C#N)cc3F)CC(C1)O2"}, {"compound_id": 3236589, "pref_name": "ALIZARIN", "inchikey": "RGCKGOZRHPZPFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H", "smiles": "Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O"}, {"compound_id": 3439163, "pref_name": "4-METHYL-7-[4-PHENYLAMINO-6-(4-PYRIMIDIN-2-YLPIPERAZINE-1-YL)-[1,3,5]TRIAZIN-2-YLOXY]-CHROMEN-2-ONE", "inchikey": "QHZALLFMOAXWCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24N8O3/c1-18-16-23(36)38-22-17-20(8-9-21(18)22)37-27-32-24(30-19-6-3-2-4-7-19)31-26(33-27)35-14-12-34(13-15-35)25-28-10-5-11-29-25/h2-11,16-17H,12-15H2,1H3,(H,30,31,32,33)", "smiles": "CC1=CC(=O)Oc2cc(Oc3nc(Nc4ccccc4)nc(n3)N5CCN(CC5)c6ncccn6)ccc12"}, {"compound_id": 3222112, "pref_name": "METHYL L-LYSINATE DIHYDROCHLORIDE", "inchikey": "SXZCBVCQHOJXDR-ILKKLZGPSA-N", "inchi": "InChI=1S/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m1/s1", "smiles": "[Cl-].[Cl-].COC(=O)[C@@H](N)CCCCN.[H+].[H+]"}, {"compound_id": 3208987, "pref_name": "METHYL 2,5-DIHYDRO-3-THENOATE 1,1-DIOXIDE", "inchikey": "YHHZABJZHHCDNW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O4S/c1-10-6(7)5-2-3-11(8,9)4-5/h2H,3-4H2,1H3", "smiles": "O=C(OC)C1=CCS(=O)(=O)C1"}, {"compound_id": 2321564, "pref_name": "METABROMSALAN", "inchikey": "YALKQBRWLMDVSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Br2NO2/c14-8-6-10(12(17)11(15)7-8)13(18)16-9-4-2-1-3-5-9/h1-7,17H,(H,16,18)", "smiles": "O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O"}, {"compound_id": 3438260, "pref_name": "2-(4-METHYL-PHENOY)-1,3,2-OXAZAPHOSPHORINANE-2-OXIDE", "inchikey": "QUUGJECKQRNICL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14NO3P/c1-9-3-5-10(6-4-9)14-15(12)11-7-2-8-13-15/h3-6H,2,7-8H2,1H3,(H,11,12)", "smiles": "Cc1ccc(OP2(=O)NCCCO2)cc1"}, {"compound_id": 3432228, "pref_name": "SID24808785 ", "inchikey": "ZHWTXOJLKZHRCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N2O2/c27-23-21-19-15-8-1-2-9-16(15)20(18-11-4-3-10-17(18)19)22(21)24(28)26(23)13-14-7-5-6-12-25-14/h1-12,19-22H,13H2", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1Cc6ccccn6"}, {"compound_id": 3224500, "pref_name": "ANTHRACENE, 9-CHLORO-", "inchikey": "KULLJOPUZUWTMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H", "smiles": "Clc1c2ccccc2cc2c1cccc2"}, {"compound_id": 2127729, "pref_name": "PELDESINE", "inchikey": "DOHVAKFYAHLCJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)", "smiles": "Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1"}, {"compound_id": 3456208, "pref_name": "2-CHLORO-4-NITROPHENYL DIMETHYLCARBAMATE", "inchikey": "OELFGZWNLWXMBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN2O4/c1-11(2)9(13)16-8-4-3-6(12(14)15)5-7(8)10/h3-5H,1-2H3", "smiles": "CN(C)C(=O)Oc1ccc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3221297, "pref_name": "SUCROSE OCTAACETATE", "inchikey": "ZIJKGAXBCRWEOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1", "smiles": "CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O"}, {"compound_id": 3213330, "pref_name": "BROMODICHLOROFLUOROMETHANE", "inchikey": "ARBYBCHKMDUXNE-UHFFFAOYSA-N", "inchi": "InChI=1/CBrCl2F/c2-1(3,4)5", "smiles": "FC(Cl)(Cl)Br"}, {"compound_id": 3202560, "pref_name": "BIS(2,2,2-TRIFLUOROETHYL) ({2-[2-AMINO-6-(PHENYLSULFANYL)-9H-PURIN-9-YL]ETHOXY}METHYL)PHOSPHONATE", "inchikey": "JJLWXCPEQYXFFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F6N5O4PS/c19-17(20,21)8-32-34(30,33-9-18(22,23)24)11-31-7-6-29-10-26-13-14(29)27-16(25)28-15(13)35-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H2,25,27,28)", "smiles": "Nc1nc(Sc2ccccc2)c2ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c2n1"}, {"compound_id": 3452344, "pref_name": "2[4-FLUOROPHENYLIMINO]-5-(PYRIDIN-2-YLMETHYLIDENE)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "AUNYZIBZCVLGCA-LCYFTJDESA-N", "inchi": "InChI=1S/C15H10FN3OS/c16-10-4-6-11(7-5-10)18-15-19-14(20)13(21-15)9-12-3-1-2-8-17-12/h1-9H,(H,18,19,20)/b13-9-", "smiles": "Fc1ccc(cc1)\\N=C/2\\NC(=O)\\C(=C\\c3ccccn3)\\S2"}, {"compound_id": 3428367, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-BUTYL-3-((3-METHYLTHIOPHEN-2-YL)METHYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "BMJBAOCXGKCHEL-UQQQWYQISA-N", "inchi": "InChI=1S/C30H36N4O4S/c1-5-7-9-27-31-18-24(33(27)19-22-10-12-23(13-11-22)29(36)38-4)17-25-28(35)32(15-8-6-2)30(37)34(25)20-26-21(3)14-16-39-26/h10-14,16-18H,5-9,15,19-20H2,1-4H3/b25-17-", "smiles": "CCCCN1C(=O)N(Cc2sccc2C)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3222091, "pref_name": "CALCIUM BIS(2-(1-CARBOXYLATOETHOXY)-1-METHYL-2-OXOETHYL) DISTEARATE", "inchikey": "OEUVSBXAMBLPES-UHFFFAOYSA-L", "inchi": "InChI=1/2C24H44O6.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h2*20-21H,4-19H2,1-3H3,(H,26,27);/q;;+2/p-2", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O[Ca]OC(=O)C(C)OC(=O)C(C)OC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3217133, "pref_name": "3-OXO-4-AZAANDROST-5-ENE-17\u00df-CARBOXYLIC ACID", "inchikey": "WNUUCDPRBZUXGL-UUBMZHIOSA-N", "inchi": "InChI=1S/C19H27NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h6,11-14H,3-5,7-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,18-,19+/m0/s1", "smiles": "O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)O)C)N1)C"}, {"compound_id": 3230224, "pref_name": "HYDROXYPROPYL METHACRYLATE", "inchikey": "ZMARGGQEAJXRFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-5(2)7(9)10-6(3)4-8/h6,8H,1,4H2,2-3H3", "smiles": "CC(CO)OC(=O)C(C)=C"}, {"compound_id": 2324296, "pref_name": "TESEVATINIB", "inchikey": "HVXKQKFEHMGHSL-QKDCVEJESA-N", "inchi": "InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13-,14-,15+", "smiles": "COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1C[C@@H]2CN(C)C[C@@H]2C1"}, {"compound_id": 3208882, "pref_name": "4-TOLYL PHENYLACETATE", "inchikey": "OJEQSSJFSNLMLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3", "smiles": "Cc1ccc(OC(=O)Cc2ccccc2)cc1"}, {"compound_id": 3198007, "pref_name": "2,4,4'-TRIBROMOBIPHENYL", "inchikey": "VALVUQTWSYUYTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H", "smiles": "BrC1=CC=C(C=C1)C1=CC=C(Br)C=C1Br"}, {"compound_id": 2320046, "pref_name": "D-LACTIC ACID", "inchikey": "JVTAAEKCZFNVCJ-UWTATZPHSA-N", "inchi": "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1", "smiles": "C[C@@H](O)C(=O)O"}, {"compound_id": 3224903, "pref_name": "CILENGITIDE", "inchikey": "AMLYAMJWYAIXIA-VWNVYAMZSA-N", "inchi": "InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1", "smiles": "CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C"}, {"compound_id": 3247003, "pref_name": "ETHYL 2-METHYL-2-BUTENOATE", "inchikey": "OAPHLAAOJMTMLY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3", "smiles": "CC(=CC)C(=O)OCC"}, {"compound_id": 3198043, "pref_name": "VERNOLATE", "inchikey": "OKUGPJPKMAEJOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3", "smiles": "CCCN(CCC)C(=O)SCCC"}, {"compound_id": 3207004, "pref_name": "LEUKOTRIENE B4 DIMETHYLAMIDE", "inchikey": "BBJRTSLPWQUASB-DBBPNLNOSA-N", "inchi": "InChI=1S/C22H37NO3/c1-4-5-6-7-8-11-15-20(24)16-12-9-10-13-17-21(25)18-14-19-22(26)23(2)3/h8-13,16-17,20-21,24-25H,4-7,14-15,18-19H2,1-3H3/b10-9-,11-8-,16-12+,17-13+/t20-,21-/m0/s1", "smiles": "CCCCCC=C/C[C@H](O)C=CC=C/C=C/[C@H](O)CCCC(=O)N(C)C"}, {"compound_id": 3436337, "pref_name": "6-(BUTYLAMINO)-2-(((1S,4AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)METHYL)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "LJGYFPXQWLATLX-ADIDAWNUSA-N", "inchi": "InChI=1S/C36H44N2O2/c1-6-7-20-37-30-16-14-28-32-26(30)10-8-11-27(32)33(39)38(34(28)40)22-35(4)18-9-19-36(5)29-15-12-24(23(2)3)21-25(29)13-17-31(35)36/h8,10-12,14-16,21,23,31,37H,6-7,9,13,17-20,22H2,1-5H3/t31?,35-,36-/m1/s1", "smiles": "CCCCNc1ccc2C(=O)N(C[C@@]3(C)CCC[C@@]4(C)C3CCc5cc(ccc45)C(C)C)C(=O)c6cccc1c26"}, {"compound_id": 3217596, "pref_name": "ISOXATHION", "inchikey": "SDMSCIWHRZJSRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3", "smiles": "CCOP(=S)(OCC)Oc1cc(on1)-c1ccccc1"}, {"compound_id": 3198968, "pref_name": "4-HYDROXYPHENYLGLYCINE", "inchikey": "IMYYCZADDHYKLF-AHXFUIDQSA-N", "inchi": "InChI=1S/C8H15NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h5-7,10H,1-4,9H2,(H,11,12)/t5?,6?,7-/m0/s1", "smiles": "[NH3+][C@@H](C1CCC(O)CC1)C([O-])=O"}, {"compound_id": 2320376, "pref_name": "PARALDEHYDE", "inchikey": "SQYNKIJPMDEDEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3", "smiles": "CC1OC(C)OC(C)O1"}, {"compound_id": 3209693, "pref_name": "1,3-DIMORPHOLINOPROPAN-2-OL", "inchikey": "YTAILAZJMHRYOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2O3/c14-11(9-12-1-5-15-6-2-12)10-13-3-7-16-8-4-13/h11,14H,1-10H2", "smiles": "OC(CN1CCOCC1)CN1CCOCC1"}, {"compound_id": 2128211, "pref_name": "SISOMICIN", "inchikey": "URWAJWIAIPFPJE-YFMIWBNJSA-N", "inchi": "InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1", "smiles": "CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O"}, {"compound_id": 3454465, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-METHOXY-3,3-DIMETHYLBUTANAMIDE", "inchikey": "SLKPIQQIFVJXCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22ClNO2/c1-10(11-6-8-12(16)9-7-11)17-14(18)13(19-5)15(2,3)4/h6-10,13H,1-5H3,(H,17,18)", "smiles": "COC(C(=O)NC(C)c1ccc(Cl)cc1)C(C)(C)C"}, {"compound_id": 3437054, "pref_name": "7H-3-ETHYL-7-METHOXY-6-(4-CHLOROPHENYL)-STRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "CWWKFSQHCFOJEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN4OS/c1-3-10-15-16-13-18(10)17-11(12(19-2)20-13)8-4-6-9(14)7-5-8/h4-7,12H,3H2,1-2H3", "smiles": "CCc1nnc2SC(OC)C(=Nn12)c3ccc(Cl)cc3"}, {"compound_id": 3214446, "pref_name": "HYDROXYETHYL-2-NITRO-P-TOLUIDINE", "inchikey": "SCZQUWZLEIYDBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O3/c1-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2-3,6,10,12H,4-5H2,1H3", "smiles": "Cc1ccc(NCCO)c(c1)[N+]([O-])=O"}, {"compound_id": 3212017, "pref_name": "ALLYL HEXANOATE", "inchikey": "RCSBILYQLVXLJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3", "smiles": "CCCCCC(=O)OCC=C"}, {"compound_id": 3238051, "pref_name": "[2-(3,4-DIHYDROXYPHENYL)-6-HYDROXY-1-BENZOTHIOPHEN-3-YL]-[4-(2-PIPERIDIN-1-YLETHOXY)PHENYL]METHANONE", "inchikey": "BZOICNYNBOJKPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27NO5S/c30-20-7-10-22-25(17-20)35-28(19-6-11-23(31)24(32)16-19)26(22)27(33)18-4-8-21(9-5-18)34-15-14-29-12-2-1-3-13-29/h4-11,16-17,30-32H,1-3,12-15H2", "smiles": "C1CCN(CC1)CCOc1ccc(cc1)C(=O)c1c2ccc(cc2sc1c1ccc(c(c1)O)O)O"}, {"compound_id": 3428431, "pref_name": "PENTANOIC ACID {4-BROMO-3-[3-ETHYL-4-(3-FLUORO-2'-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-PHENYL}-AMIDE ", "inchikey": "TVHACRDUPFKWBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H37BrFN5O6S/c1-6-8-13-30(41)36-23-16-17-25(34)27(19-23)40-32(43)39(29(7-2)37-40)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,36,41)(H,38,42)", "smiles": "CCCCC(=O)Nc1ccc(Br)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O"}, {"compound_id": 3252421, "pref_name": "METHYL 6-DEOXY-A-L-MANNOPYRANOSIDE", "inchikey": "OHWCAVRRXKJCRB-PAMBMQIZSA-N", "inchi": "InChI=1/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3", "smiles": "OC1C(O)C(OC)OC(C)C1O"}, {"compound_id": 3227458, "pref_name": "2-ACETYLTHIOMETHYL-3-(4-METHYLBENZOYL)PROPIONIC ACID", "inchikey": "YRSSFEUQNAXQMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)", "smiles": "CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(O)=O"}, {"compound_id": 3252052, "pref_name": "FANTOFARONE", "inchikey": "ITAMRBIZWGDOHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H38N2O5S/c1-23(2)27-22-33-18-7-6-9-28(33)31(27)39(34,35)26-13-11-25(12-14-26)38-20-8-17-32(3)19-16-24-10-15-29(36-4)30(21-24)37-5/h6-7,9-15,18,21-23H,8,16-17,19-20H2,1-5H3", "smiles": "COc1ccc(CCN(C)CCCOc2ccc(cc2)[S](=O)(=O)c3c(cn4ccccc34)C(C)C)cc1OC"}, {"compound_id": 3224340, "pref_name": "NORWOGONIN", "inchikey": "ZFKKRRMUPBBYRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H", "smiles": "OC1=CC(O)=C(O)C2=C1C(=O)C=C(O2)C1=CC=CC=C1"}, {"compound_id": 3441145, "pref_name": "PACHYELASIDE C", "inchikey": "HPWHBQBEUIHTFN-GQPKTZSISA-N", "inchi": "InChI=1S/C67H100O28/c1-62(2)23-32-31-14-15-39-64(5)19-18-40(63(3,4)38(64)17-20-66(39,7)65(31,6)21-22-67(32,61(83)84)24-41(62)90-42(73)16-13-30-11-9-8-10-12-30)91-59-55(50(81)53(37(27-70)89-59)93-56-48(79)43(74)33(71)28-85-56)94-57-51(82)52(34(72)29-86-57)92-60-54(47(78)45(76)36(26-69)88-60)95-58-49(80)46(77)44(75)35(25-68)87-58/h8-14,16,32-41,43-60,68-72,74-82H,15,17-29H2,1-7H3,(H,83,84)/b16-13+/t32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,43-,44+,45+,46-,47-,48+,49+,50-,51+,52-,53+,54+,55+,56-,57-,58-,59-,60-,64-,65+,66+,67+/m0/s1", "smiles": "CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8OC[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]8O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C[C@@H]1OC(=O)\\C=C\\c%11ccccc%11)C(=O)O"}, {"compound_id": 3235757, "pref_name": "PENTAFLUOROACETONE", "inchikey": "WQAWXRFLNDAOON-UHFFFAOYSA-N", "inchi": "InChI=1/C3HF5O/c4-2(5)1(9)3(6,7)8/h2H", "smiles": "O=C(C(F)F)C(F)(F)F"}, {"compound_id": 3237111, "pref_name": "3-PHENOXYPROPIONONITRILE", "inchikey": "IXAUFLAHUXISCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,8H2", "smiles": "N#CCCOc1ccccc1"}, {"compound_id": 3206184, "pref_name": "T-BUTYL MERCAPTAN", "inchikey": "WMXCDAVJEZZYLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3", "smiles": "CC(C)(C)S"}, {"compound_id": 2126367, "pref_name": "CYPROHEPTADINE", "inchikey": "JJCFRYNCJDLXIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3", "smiles": "CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1"}, {"compound_id": 3232677, "pref_name": "5H-DIBENZO(3,4:9,10)PICENO(12,13,14,1-BCDEFGH)CARBAZOLE-5,9(7H)-DIONE", "inchikey": "MVLAVTZMQXYBPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H15NO2/c36-33-21-7-3-1-5-15(21)17-9-11-19-20-12-10-18-16-6-2-4-8-22(16)34(37)24-14-26-32(30(20)28(18)24)31-25(35-26)13-23(33)27(17)29(19)31/h1-14,35H", "smiles": "O=C1C2=CC=CC=C2C2=C3C1=CC1=C4C5=C(N1)C=C1C(=O)C6=CC=CC=C6C6=C1C5=C(C=C6)C(C=C2)=C34"}, {"compound_id": 3212352, "pref_name": "DI(METHACRYLIC) ACID, DIESTER WITH BUTANEDIOL", "inchikey": "IFVHRBCCDGZMKU-BQYQJAHWSA-N", "inchi": "InChI=1S/C12H18O4/c1-5-7-8-15-10(4)12(14)16-11(13)9(3)6-2/h7-8,11,13H,3-6H2,1-2H3/b8-7+", "smiles": "CC/C=C/OC(=C)C(=O)OC(O)C(=C)CC"}, {"compound_id": 2319250, "pref_name": "GSK-625433", "inchikey": "HLQXYDHLDZTWDW-KAWPREARSA-N", "inchi": "InChI=1S/C26H32N4O5S/c1-25(2,3)19-8-7-17(13-20(19)35-5)23(31)30-21(22-27-10-12-36-22)18(15-34-4)14-26(30,24(32)33)16-29-11-6-9-28-29/h6-13,18,21H,14-16H2,1-5H3,(H,32,33)/t18-,21-,26-/m1/s1", "smiles": "COC[C@H]1C[C@@](Cn2cccn2)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1"}, {"compound_id": 3446520, "pref_name": "PENTANE-1,5-DIHEXANOATE", "inchikey": "LCOXKAVNERBHDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O4/c1-3-5-8-12-16(18)20-14-10-7-11-15-21-17(19)13-9-6-4-2/h3-15H2,1-2H3", "smiles": "CCCCCC(=O)OCCCCCOC(=O)CCCCC"}, {"compound_id": 3448112, "pref_name": "2-(2,6-DIETHYLPHENYL)TETRAHYDRO-1H-PYRAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DIONE", "inchikey": "ZDFADCFDJABTKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O2/c1-3-12-8-7-9-13(4-2)14(12)15-16(20)18-10-5-6-11-19(18)17(15)21/h7-9,15H,3-6,10-11H2,1-2H3", "smiles": "CCc1cccc(CC)c1C2C(=O)N3CCCCN3C2=O"}, {"compound_id": 3219885, "pref_name": "3-BUTOXY-2-OXOBUTYRALDEHYDE", "inchikey": "OITUYDJHTTVPLA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c1-3-4-5-11-7(2)8(10)6-9/h6-7H,3-5H2,1-2H3", "smiles": "O=CC(=O)C(OCCCC)C"}, {"compound_id": 3221484, "pref_name": "ETHYL N-SALICYLOYLANTHRANILATE", "inchikey": "IFSMESGPJPDOED-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO4/c1-2-21-16(20)11-7-3-5-9-13(11)17-15(19)12-8-4-6-10-14(12)18/h3-10,18H,2H2,1H3,(H,17,19)", "smiles": "CCOC(=O)c1c(NC(=O)c2c(O)cccc2)cccc1"}, {"compound_id": 3252437, "pref_name": "3,5-DICHLORO-2-FLUORO-4-(1,1,2,3,3,3-HEXAFLUOROPROPOXY)ANILINE", "inchikey": "IESKMXZVWJJXPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4Cl2F7NO/c10-2-1-3(19)5(12)4(11)6(2)20-9(17,18)7(13)8(14,15)16/h1,7H,19H2", "smiles": "Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1F"}, {"compound_id": 3458624, "pref_name": "1-(4-(2,4-DICHLOROPHENYL)-4H-1,3-THIAZET-2-YL)-5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "DIVQEUYYKUPYOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Cl2F2N3S/c24-14-9-10-15(16(25)11-14)22-28-23(31-22)30-20(21-17(26)7-4-8-18(21)27)12-19(29-30)13-5-2-1-3-6-13/h1-11,20,22H,12H2", "smiles": "Fc1cccc(F)c1C2CC(=NN2C3=NC(S3)c4ccc(Cl)cc4Cl)c5ccccc5"}, {"compound_id": 3244685, "pref_name": "METHYL ARACHIDATE", "inchikey": "QGBRLVONZXHAKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3456965, "pref_name": "1-(4-CHLORO-2-FLUORO-5-(4-METHOXYPHENOXY)PHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "PLMJLMZKOACSHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClF3N3O3/c1-9-22-24(17(25)23(9)16(20)21)14-8-15(12(18)7-13(14)19)27-11-5-3-10(26-2)4-6-11/h3-8,16H,1-2H3", "smiles": "COc1ccc(Oc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2Cl)cc1"}, {"compound_id": 3194766, "pref_name": "5-CHLORO-2-METHYLISOTHIAZOLIDIN-3-ONE", "inchikey": "SEKMAUCMRCHQMC-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6ClNOS/c1-6-4(7)2-3(5)8-6/h3H,2H2,1H3", "smiles": "O=C1N(SC(Cl)C1)C"}, {"compound_id": 3212509, "pref_name": "4-[(M-TOLYL)AZO]-M-TOLUIDINIUM CHLORIDE", "inchikey": "QZHASFDWYSEJDA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15N3.ClH/c1-10-4-3-5-13(8-10)16-17-14-7-6-12(15)9-11(14)2;/h3-9H,15H2,1-2H3;1H", "smiles": "[Cl-].N(=NC1=CC=C(C=C1C)[NH3+])C2=CC=CC(=C2)C"}, {"compound_id": 3248599, "pref_name": "{1-[(1-METHYLPIPERIDIN-2-YL)METHYL]-1H-INDOL-3-YL}(NAPHTHALEN-1-YL)METHANONE", "inchikey": "URKVBEKZCMUTQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N2O/c1-27-16-7-6-11-20(27)17-28-18-24(22-13-4-5-15-25(22)28)26(29)23-14-8-10-19-9-2-3-12-21(19)23/h2-5,8-10,12-15,18,20H,6-7,11,16-17H2,1H3", "smiles": "CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54"}, {"compound_id": 3451421, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-[(2,6-DIFLUOROPHENYL)METHYLENE]PROPANEHYDRAZIDE", "inchikey": "ZTLRORCCHKSREO-LGJNPRDNSA-N", "inchi": "InChI=1S/C22H17F3N2O/c1-14(22(28)27-26-13-18-19(23)8-5-9-20(18)24)16-10-11-17(21(25)12-16)15-6-3-2-4-7-15/h2-14H,1H3,(H,27,28)/b26-13+", "smiles": "CC(C(=O)N\\N=C\\c1c(F)cccc1F)c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3451917, "pref_name": "3-(3-PYRIDYL)-5-(4-CHLOROPHENYL)-4-(N-(5,6-DICHLORO)-1,3-BENZOTHIAZOL-2-AMINO)-4H-1,2,4-TRIAZOLE", "inchikey": "SPWSPTAYFUGRCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11Cl3N6S/c21-13-5-3-11(4-6-13)18-26-27-19(12-2-1-7-24-10-12)29(18)28-20-25-16-8-14(22)15(23)9-17(16)30-20/h1-10H,(H,25,28)", "smiles": "Clc1ccc(cc1)c2nnc(c3cccnc3)n2Nc4nc5cc(Cl)c(Cl)cc5s4"}, {"compound_id": 3195828, "pref_name": "A,A,A-TRIFLUORO-M-TOLUOYL CHLORIDE", "inchikey": "RUJYJCANMOTJMO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4ClF3O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H", "smiles": "O=C(Cl)C1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 3229502, "pref_name": "2-ETHOXY-5-FLUORO-1H-PYRIMIDIN-4-ONE", "inchikey": "XREDGJFKPWBNRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7FN2O2/c1-2-11-6-8-3-4(7)5(10)9-6/h3H,2H2,1H3,(H,8,9,10)", "smiles": "O=C1N=C(OCC)NC=C1F"}, {"compound_id": 3202733, "pref_name": "IBUPROXAM", "inchikey": "BYPIURIATSUHDW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)", "smiles": "O=C(NO)C(C1=CC=C(C=C1)CC(C)C)C"}, {"compound_id": 3206869, "pref_name": "BENZENESULFONIC ACID, 3-AMINO-4-(TETRADECYLOXY)-", "inchikey": "MFFSQRHEURWEHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-20-15-14-18(17-19(20)21)26(22,23)24/h14-15,17H,2-13,16,21H2,1H3,(H,22,23,24)", "smiles": "CCCCCCCCCCCCCCOc1c(N)cc(cc1)S(=O)(=O)O"}, {"compound_id": 2322101, "pref_name": "VOCACAPSAICIN", "inchikey": "BXAQOVOOXOHMFY-YRNVUSSQSA-N", "inchi": "InChI=1S/C26H41N3O4/c1-20(2)11-7-5-6-8-13-25(30)28-18-21-14-15-23(24(17-21)32-4)33-26(31)29-16-10-9-12-22(29)19-27-3/h7,11,14-15,17,20,22,27H,5-6,8-10,12-13,16,18-19H2,1-4H3,(H,28,30)/b11-7+", "smiles": "CNCC1CCCCN1C(=O)Oc1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC"}, {"compound_id": 3257677, "pref_name": "4-PHENYLPYRIDINE", "inchikey": "JVZRCNQLWOELDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H", "smiles": "c1ccc(cc1)c1ccncc1"}, {"compound_id": 3242224, "pref_name": "TRANS-1-METHYL-4-(1-METHYLVINYL)CYCLOHEX-2-EN-1-OL", "inchikey": "MKPMHJQMNACGDI-NXEZZACHSA-N", "inchi": "InChI=1/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3", "smiles": "OC1(C=CC(C(=C)C)CC1)C"}, {"compound_id": 3248172, "pref_name": "BENZENESULFONAMIDE, 4-CHLORO-N-(2-HYDROXYETHYL)-N-METHYL-", "inchikey": "UTTIOMLIJLVTII-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12ClNO3S/c1-11(6-7-12)15(13,14)9-4-2-8(10)3-5-9/h2-5,12H,6-7H2,1H3", "smiles": "CN(CCO)S(=O)(=O)c1ccc(Cl)cc1"}, {"compound_id": 3207273, "pref_name": "ONO 2235", "inchikey": "CHNUOJQWGUIOLD-NFZZJPOKSA-N", "inchi": "InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-", "smiles": "CC(=Cc1ccccc1)/C=C/2SC(=S)N(CC(O)=O)C2=O"}, {"compound_id": 3261641, "pref_name": "3-HYDROXYSEPIAPTERIN", "inchikey": "DSCZABJKDVLZQC-ROLXFIACSA-N", "inchi": "InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4-5,15-16H,1-2H2,(H3,10,11,13,14,18)/t4-,5?/m0/s1", "smiles": "NC1=NC(=O)C2=C(NCC(=N2)C(=O)[C@@H](O)CO)N1"}, {"compound_id": 3451176, "pref_name": "3-[3-{4-(4-CHLOROBENZYL)PIPERAZIN-1-YL}PROPOXY]BENZALDEHYDE", "inchikey": "VPEBTEYLYSZXLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O2/c22-20-7-5-18(6-8-20)16-24-12-10-23(11-13-24)9-2-14-26-21-4-1-3-19(15-21)17-25/h1,3-8,15,17H,2,9-14,16H2", "smiles": "Clc1ccc(CN2CCN(CCCOc3cccc(C=O)c3)CC2)cc1"}, {"compound_id": 3245767, "pref_name": "TENIDAP", "inchikey": "IZSFDUMVCVVWKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,19H,(H2,16,20)", "smiles": "NC(=O)n1c(O)c(C(=O)c2sccc2)c3cc(Cl)ccc13"}, {"compound_id": 3199418, "pref_name": "METHYL 3-(P-METHOXYPHENYL)-3-OXOPROPIONATE", "inchikey": "VXXOASOINNOPGR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O4/c1-14-9-5-3-8(4-6-9)10(12)7-11(13)15-2/h3-6H,7H2,1-2H3", "smiles": "O=C(OC)CC(=O)C1=CC=C(OC)C=C1"}, {"compound_id": 3257291, "pref_name": "CGA 355190", "inchikey": "ASRURCPAEIJLEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN3O2S/c1-11-4-14-5-12(8(11)13)3-6-2-10-7(9)15-6/h2H,3-5H2,1H3", "smiles": "CN1COCN(Cc2cnc(Cl)s2)C1=O"}, {"compound_id": 3209892, "pref_name": "2-BENZYLIDENEGLUTARALDEHYDE", "inchikey": "HAYKPICIXKOWSF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O2/c13-8-4-7-12(10-14)9-11-5-2-1-3-6-11/h1-3,5-6,8-10H,4,7H2", "smiles": "O=CC(=CC=1C=CC=CC1)CCC=O"}, {"compound_id": 3447391, "pref_name": "N-BENZYL-4,6-DIMETHYL-1,3,5-TRIAZIN-2-AMINE ", "inchikey": "CMYGNJMNDOBEMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4/c1-9-14-10(2)16-12(15-9)13-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,13,14,15,16)", "smiles": "Cc1nc(C)nc(NCc2ccccc2)n1"}, {"compound_id": 3219678, "pref_name": "1,2,4,5-TETROXANE, 3,3,6,6-TETRAMETHYL-", "inchikey": "SJQITXILEOCXGI-UHFFFAOYSA-N", "smiles": "CC1(C)OOC(C)(C)OO1"}, {"compound_id": 3444676, "pref_name": "4-CHLORO-3-(4-CHLORO-2-BUTYNYLTHIO)QUINOLINE", "inchikey": "VFJKPWHYABYECZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2NS/c14-7-3-4-8-17-12-9-16-11-6-2-1-5-10(11)13(12)15/h1-2,5-6,9H,7-8H2", "smiles": "ClCC#CCSc1cnc2ccccc2c1Cl"}, {"compound_id": 3245167, "pref_name": "TERT-BUTYL (DIETHOXYPHOSPHORYL)ACETATE", "inchikey": "NFEGNISFSSLEGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21O5P/c1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h6-8H2,1-5H3", "smiles": "CCO[P](=O)(CC(=O)OC(C)(C)C)OCC"}, {"compound_id": 3240554, "pref_name": "(S)-4-(3-AMINOBUTYL)BENZAMIDE", "inchikey": "UMPFJWRYLQLSTG-QMMMGPOBSA-N", "inchi": "InChI=1/C11H16N2O/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h4-8H,2-3,12H2,1H3,(H2,13,14)", "smiles": "O=C(N)C1=CC=C(C=C1)CCC(N)C"}, {"compound_id": 3247541, "pref_name": "1-(3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-YLIDENE)ACETONE", "inchikey": "BPMFQXXZWSBLRP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-9-5-11(6-10(2)13)8-12(3,4)7-9/h5-6H,7-8H2,1-4H3", "smiles": "O=C(C=C1C=C(C)CC(C)(C)C1)C"}, {"compound_id": 3441543, "pref_name": "7-METHYL-3-PHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4(1H,3H)-DIONE", "inchikey": "COALZLCDTNPQCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4O2/c1-8-7-10-13-11(17)15(12(18)16(10)14-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,17)", "smiles": "Cc1cc2NC(=O)N(C(=O)n2n1)c3ccccc3"}, {"compound_id": 3450321, "pref_name": "N-(BIPHENYL-2-YL)-2-METHYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE", "inchikey": "WQZZVKRYTFYWLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO2S/c1-13-17(22-12-11-21-13)18(20)19-16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,19,20)", "smiles": "CC1=C(SCCO1)C(=O)Nc2ccccc2c3ccccc3"}, {"compound_id": 3450644, "pref_name": "PENITREM G", "inchikey": "NKDIIHTXCWIGFT-BBQSZKIHSA-N", "inchi": "InChI=1S/C37H45NO5/c1-17(2)30-24(39)16-21-25(42-30)10-11-34(6)35(7)31-29-28-23(38-31)9-8-19-14-18(3)20-15-22(27(20)26(19)28)33(4,5)43-32(29)37(35,41)13-12-36(21,34)40/h8-9,16,20,22,24-25,27,30,32,38-41H,1,3,10-15H2,2,4-7H3/t20-,22-,24-,25+,27+,30-,32-,34-,35-,36-,37-/m1/s1", "smiles": "CC(=C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@@]4(O)[C@@H]5OC(C)(C)[C@@H]6C[C@H]7[C@@H]6c8c(CC7=C)ccc9[nH]c(c5c89)[C@]34C)C2=C[C@H]1O"}, {"compound_id": 3237874, "pref_name": "2-OCTYLDODECYL MYRISTATE", "inchikey": "BGRXBNZMPMGLQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O2/c1-4-7-10-13-16-18-19-20-22-25-28-31-34(35)36-32-33(29-26-23-15-12-9-6-3)30-27-24-21-17-14-11-8-5-2/h33H,4-32H2,1-3H3", "smiles": "CCCCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3221909, "pref_name": "FURAN, 3,3'-DITHIOBIS[2,5-DIMETHYL-", "inchikey": "JDWCALSZHJBMIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3", "smiles": "Cc1cc(SSc2c(C)oc(C)c2)c(C)o1"}, {"compound_id": 3195415, "pref_name": "ACETIC ACID, TRIFLUORO-, METHYL ESTER", "inchikey": "VMVNZNXAVJHNDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3", "smiles": "COC(=O)C(F)(F)F"}, {"compound_id": 3250674, "pref_name": "CYACETACIDE", "inchikey": "HPHBOJANXDKUQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)", "smiles": "NNC(=O)CC#N"}, {"compound_id": 3202984, "pref_name": "2-BUTENOIC ACID, 3-METHYL-, METHYL ESTER", "inchikey": "FZIBCCGGICGWBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3", "smiles": "COC(=O)C=C(C)C"}, {"compound_id": 3198539, "pref_name": "UREA, 1-NAPHTHALENYL-", "inchikey": "FVSUYFWWFUVGRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14)", "smiles": "NC(=O)Nc1c2ccccc2ccc1"}, {"compound_id": 3435559, "pref_name": "N-(2-(2-BENZYLHYDRAZINECARBONYL)-4-CHLORO-6-METHYLPHENYL)-3-CHLORO-2,2-DIMETHYLPROPANAMIDE", "inchikey": "FQLQWQRRXLLNKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23Cl2N3O2/c1-13-9-15(22)10-16(17(13)24-19(27)20(2,3)12-21)18(26)25-23-11-14-7-5-4-6-8-14/h4-10,23H,11-12H2,1-3H3,(H,24,27)(H,25,26)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccccc2)c1NC(=O)C(C)(C)CCl"}, {"compound_id": 3442243, "pref_name": "N-(3-CHLOROPHENYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "LLJMFMPAXPQUDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClF3N3/c1-11-8-16(12-4-2-5-13(9-12)18(20,21)22)17(25-24-11)23-15-7-3-6-14(19)10-15/h2-10H,1H3,(H,23,25)", "smiles": "Cc1cc(c(Nc2cccc(Cl)c2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3451122, "pref_name": "(E)-5,7-DIMETHOXY-2-(3,4,5-TRIMETHOXYSTYRYL)-4HCHROMEN-4-ONE", "inchikey": "ACGICTMYLZBHBQ-VOTSOKGWSA-N", "inchi": "InChI=1S/C22H22O7/c1-24-15-11-17(25-2)21-16(23)10-14(29-18(21)12-15)7-6-13-8-19(26-3)22(28-5)20(9-13)27-4/h6-12H,1-5H3/b7-6+", "smiles": "COc1cc(OC)c2C(=O)C=C(Oc2c1)\\C=C\\c3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3426935, "pref_name": "3',4'-DIMETHOXYCHALCONE", "inchikey": "DJUDWUHRZBILKP-CSKARUKUSA-N", "inchi": "InChI=1S/C17H16O3/c1-19-16-11-9-14(12-17(16)20-2)15(18)10-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b10-8+", "smiles": "COc1ccc(cc1OC)C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3440909, "pref_name": "2-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)ACETONITRILE", "inchikey": "KRDOQTGTCHDIKP-QDEBKDIKSA-N", "inchi": "InChI=1S/C11H11ClN4/c12-10-2-1-9(7-15-10)8-16-6-5-14-11(16)3-4-13/h1-3,7,14H,5-6,8H2/b11-3+", "smiles": "Clc1ccc(CN2CCN/C/2=C\\C#N)cn1"}, {"compound_id": 3454530, "pref_name": "(22R,23R)3ALPHA-AMINO-22,23-DIHYDROXY-6,7-SECO-5ALPHA-STIGMASTA-6,7-LACTONE", "inchikey": "OOROCXVQSYCTLY-QMIUMLECSA-N", "inchi": "InChI=1S/C29H51NO4/c1-7-19(16(2)3)26(32)25(31)17(4)21-8-9-22-20-15-34-27(33)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-26,31-32H,7-15,30H2,1-6H3/t17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,28+,29+/m0/s1", "smiles": "CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3228187, "pref_name": "BUTANEDIOIC ACID, TETRAFLUORO-, DIETHYL ESTER", "inchikey": "BLZSSBPZHBFNBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10F4O4/c1-3-15-5(13)7(9,10)8(11,12)6(14)16-4-2/h3-4H2,1-2H3", "smiles": "CCOC(=O)C(F)(F)C(F)(F)C(=O)OCC"}, {"compound_id": 3455340, "pref_name": "2-CHLORO-N-PHENYL-N-(1-PHENYLVINYL)ACETAMIDE", "inchikey": "FRLUFXHJKYRUSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClNO/c1-13(14-8-4-2-5-9-14)18(16(19)12-17)15-10-6-3-7-11-15/h2-11H,1,12H2", "smiles": "ClCC(=O)N(C(=C)c1ccccc1)c2ccccc2"}, {"compound_id": 3210967, "pref_name": "1,3-DICHLORO-1,1,3,3-TETRAMETHYLDISILOXANE", "inchikey": "DMEXFOUCEOWRGD-UHFFFAOYSA-N", "inchi": "InChI=1/C4H12Cl2OSi2/c1-8(2,5)7-9(3,4)6/h1-4H3", "smiles": "Cl[Si](O[Si](Cl)(C)C)(C)C"}, {"compound_id": 3234061, "pref_name": "2-AMINO-2-(HYDROXYMETHYL)BUTYL STEARATE", "inchikey": "KHYKTXHJBKSIRI-UHFFFAOYSA-N", "inchi": "InChI=1/C23H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)27-21-23(24,4-2)20-25/h25H,3-21,24H2,1-2H3", "smiles": "O=C(OCC(N)(CO)CC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3202630, "pref_name": "A-CHLORO-4-FLUOROTOLUENE", "inchikey": "IZXWCDITFDNEBY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6ClF/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2", "smiles": "FC1=CC=C(C=C1)CCl"}, {"compound_id": 3215020, "pref_name": "2-ETHYLHEXYL 3-(DODECYLTHIO)PROPIONATE", "inchikey": "IHZZQTXEGJYUKL-UHFFFAOYSA-N", "inchi": "InChI=1/C23H46O2S/c1-4-7-9-10-11-12-13-14-15-16-19-26-20-18-23(24)25-21-22(6-3)17-8-5-2/h22H,4-21H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CCSCCCCCCCCCCCC"}, {"compound_id": 3210914, "pref_name": "CYPROMID", "inchikey": "PLQDLOBGKJCDSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl2NO/c11-8-4-3-7(5-9(8)12)13-10(14)6-1-2-6/h3-6H,1-2H2,(H,13,14)", "smiles": "Clc1ccc(NC(=O)C2CC2)cc1Cl"}, {"compound_id": 3260325, "pref_name": "1,2-DIETHOXYPROPANE", "inchikey": "VPBZZPOGZPKYKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O2/c1-4-8-6-7(3)9-5-2/h7H,4-6H2,1-3H3", "smiles": "CCOCC(C)OCC"}, {"compound_id": 3434435, "pref_name": "CARABRYL 3-PHENYLACRYLATE", "inchikey": "LKVBGZPNRWSRIP-HCHYEGHLSA-N", "inchi": "InChI=1S/C24H28O4/c1-15(27-22(25)12-10-17-7-5-4-6-8-17)9-11-19-20-13-18-16(2)23(26)28-21(18)14-24(19,20)3/h4-8,10,12,15,18-21H,2,9,11,13-14H2,1,3H3/b12-10+/t15?,18-,19?,20+,21-,24-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)\\C=C\\c4ccccc4"}, {"compound_id": 3256823, "pref_name": "SODIUM 4-CHLORO-3-[4-[[2-(2,4-DICHLOROPHENOXY)PHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "ZXAWZDMHFAYWRO-UHFFFAOYSA-M", "inchi": "InChI=1/C22H15Cl3N4O5S.Na/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-4-2-3-5-20(17)34-19-9-6-13(23)10-16(19)25;/h2-11,21H,1H3,(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC=2C=CC=CC2OC3=CC=C(Cl)C=C3Cl)C4=CC(=CC=C4Cl)S(=O)(=O)[O-]"}, {"compound_id": 3458992, "pref_name": "2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)-3-(2'-METHOXYBIPHENYL-4-YL)PROPANOIC ACID", "inchikey": "ISGSIHDOIVOYOM-YANBTOMASA-N", "inchi": "InChI=1S/C27H34N2O5S/c1-17(2)23(35)24(30)29-27(14-6-7-15-27)26(33)28-21(25(31)32)16-18-10-12-19(13-11-18)20-8-4-5-9-22(20)34-3/h4-5,8-13,17,21,23,35H,6-7,14-16H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)/t21?,23-/m0/s1", "smiles": "COc1ccccc1c2ccc(CC(NC(=O)C3(CCCC3)NC(=O)[C@@H](S)C(C)C)C(=O)O)cc2"}, {"compound_id": 3452380, "pref_name": "2-[1-{3-(4-METHOXYPHENYL)-5-(4-METHYLTHIOPHENYL)-4,5-DIHYDRO-1H-PYRAZOLYL}]-4-(4-NITRO-PHENYL)-[1,3]-THIAZOLE", "inchikey": "PUQBEZLNMTUWRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N4O3S2/c1-33-21-11-5-17(6-12-21)23-15-25(19-7-13-22(34-2)14-8-19)29(28-23)26-27-24(16-35-26)18-3-9-20(10-4-18)30(31)32/h3-14,16,25H,15H2,1-2H3", "smiles": "COc1ccc(cc1)C2=NN(C(C2)c3ccc(SC)cc3)c4nc(cs4)c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3447260, "pref_name": "((4AS,5S,6R,8AS)-5-(2-(FURAN-3-YL)ETHYL)-5,6-DIMETHYL-3,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-1,8A-DIYL)DIMETHANOL", "inchikey": "UPPCYNBPSSGVOI-XFWGSAIBSA-N", "inchi": "InChI=1S/C20H30O3/c1-15-6-10-20(14-22)17(12-21)4-3-5-18(20)19(15,2)9-7-16-8-11-23-13-16/h4,8,11,13,15,18,21-22H,3,5-7,9-10,12,14H2,1-2H3/t15-,18+,19+,20-/m1/s1", "smiles": "C[C@@H]1CC[C@]2(CO)[C@@H](CCC=C2CO)[C@@]1(C)CCc3cocc3"}, {"compound_id": 3229286, "pref_name": "1,3-BIS(2,4-BIS(DIMETHYLAMINO)PHENYL)THIOUREA", "inchikey": "DOAPFSSPSUJBMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32N6S/c1-24(2)15-9-11-17(19(13-15)26(5)6)22-21(28)23-18-12-10-16(25(3)4)14-20(18)27(7)8/h9-14H,1-8H3,(H2,22,23,28)", "smiles": "CN(C)C1=CC(N(C)C)=C(NC(=S)NC2=C(C=C(C=C2)N(C)C)N(C)C)C=C1"}, {"compound_id": 2324487, "pref_name": "TOLEBRUTINIB", "inchikey": "KOEUOFPEZFUWRF-LJQANCHMSA-N", "inchi": "InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1", "smiles": "C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1"}, {"compound_id": 3253407, "pref_name": "(1S,2S)-2-AMINO-1-(4-NITROPHENYL)-1,3-PROPANEDIOL", "inchikey": "OCYJXSUPZMNXEN-IUCAKERBSA-N", "inchi": "InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m0/s1", "smiles": "NC(CO)C(O)c1ccc(cc1)N(=O)=O"}, {"compound_id": 2320008, "pref_name": "NIDUFEXOR", "inchikey": "JYTIXGYXBIBOMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34)", "smiles": "Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2"}, {"compound_id": 3449443, "pref_name": "6-PROPYL-2-THYMOXY-4H-1,3,2-BENZODIOXAPHOSPHORIN 2-SULFIDE", "inchikey": "PKWIEUWOSDEASR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25O3PS/c1-5-6-16-8-10-19-17(12-16)13-21-24(25,22-19)23-20-11-15(4)7-9-18(20)14(2)3/h7-12,14H,5-6,13H2,1-4H3", "smiles": "CCCc1ccc2OP(=S)(Oc3cc(C)ccc3C(C)C)OCc2c1"}, {"compound_id": 3241040, "pref_name": "METHYL CIS-(+)-3-METHYL-1-PHENETHYL-4-(PHENYLAMINO)PIPERIDINE-4-CARBOXYLATE", "inchikey": "ULCFSXQHBSJRKV-AVRDEDQJSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-18-17-24(15-13-19-9-5-3-6-10-19)16-14-22(18,21(25)26-2)23-20-11-7-4-8-12-20/h3-12,18,23H,13-17H2,1-2H3/t18-,22-/m0/s1", "smiles": "COC(=O)[C@@]1(CCN(CCc2ccccc2)C[C@@H]1C)Nc1ccccc1"}, {"compound_id": 3430618, "pref_name": "OCTADECYL GALLATE", "inchikey": "BRNPAEUKZMBRLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-25(29)21-19-22(26)24(28)23(27)20-21/h19-20,26-28H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3232249, "pref_name": "NSC46308", "inchikey": "RCYIBFNZRWQGNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-8(2)5-4-6-9(3)7-10/h8-10H,4-7H2,1-3H3", "smiles": "CC(C)CCCC(C)CO"}, {"compound_id": 3450846, "pref_name": "3-TERT-BUTYL-4-CHLORO-N-(5-(DIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "HAYSNDLISOLTGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClF2N5OS/c1-12(2,3)7-5(13)6(20(4)19-7)9(21)16-11-18-17-10(22-11)8(14)15/h8H,1-4H3,(H,16,18,21)", "smiles": "Cn1nc(c(Cl)c1C(=O)Nc2nnc(s2)C(F)F)C(C)(C)C"}, {"compound_id": 3232573, "pref_name": "2,3-DICHLORONAPHTHALENE", "inchikey": "SKGXUFZRYNGFJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6H", "smiles": "Clc1c(Cl)cc2ccccc2c1"}, {"compound_id": 3445011, "pref_name": "N-(2-MERCAPTOETHYL)-2-(3-BENZOYLPHENYL)-2-PROPANAMIDE", "inchikey": "OTWNYYYRLPDMRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO2S/c1-13(18(21)19-10-11-22)15-8-5-9-16(12-15)17(20)14-6-3-2-4-7-14/h2-9,12-13,22H,10-11H2,1H3,(H,19,21)", "smiles": "CC(C(=O)NCCS)c1cccc(c1)C(=O)c2ccccc2"}, {"compound_id": 3235729, "pref_name": "7-[[4,6-BIS[4-(2-AMINOETHYL)PIPERAZIN-1-YL]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[[4-(PHENYLAZO)PHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID HYDROCHLORIDE", "inchikey": "NMUDNLQHEWLJAH-UHFFFAOYSA-N", "inchi": "InChI=1/C37H44N14O4S.ClH/c38-12-14-48-16-20-50(21-17-48)36-41-35(42-37(43-36)51-22-18-49(15-13-39)19-23-51)40-30-10-11-31-26(24-30)25-32(56(53,54)55)33(34(31)52)47-46-29-8-6-28(7-9-29)45-44-27-4-2-1-3-5-27;/h1-11,24-25,52H,12-23,38-39H2,(H,53,54,55)(H,40,41,42,43);1H", "smiles": "Cl.O=S(=O)(O)C=1C=C2C=C(C=CC2=C(O)C1N=NC3=CC=C(N=NC=4C=CC=CC4)C=C3)NC=5N=C(N=C(N5)N6CCN(CCN)CC6)N7CCN(CCN)CC7"}, {"compound_id": 3430762, "pref_name": "7-(3-(2-(2-METHOXYETHYLAMINO)ETHOXY)PHENYL)-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "LZSLTYSIFLFNPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N5O3/c1-30-11-9-26-10-12-32-20-8-4-6-18(14-20)29-15-21(17-5-3-7-19(13-17)31-2)22-23(25)27-16-28-24(22)29/h3-8,13-16,26H,9-12H2,1-2H3,(H2,25,27,28)", "smiles": "COCCNCCOc1cccc(c1)n2cc(c3cccc(OC)c3)c4c(N)ncnc24"}, {"compound_id": 3213124, "pref_name": "C13 ALCOHOL, 5 EO, 4 PO", "inchikey": "DBXAPNMDIYSAHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72O10/c1-6-7-8-9-10-11-12-13-14-15-16-18-41-28-32(2)43-30-34(4)45-31-35(5)44-29-33(3)42-27-26-40-25-24-39-23-22-38-21-20-37-19-17-36/h32-36H,6-31H2,1-5H3", "smiles": "CCCCCCCCCCCCCOCC(C)OCC(C)OCC(OCC(C)OCCOCCOCCOCCOCCO)C"}, {"compound_id": 3218775, "pref_name": "4'-NITRO-2-PHTHALIMIDOGLUTARANILIC ACID", "inchikey": "YQMYCLQUUAANHT-UHFFFAOYSA-N", "inchi": "InChI=1/C19H15N3O7/c23-16(20-11-5-7-12(8-6-11)22(28)29)10-9-15(19(26)27)21-17(24)13-3-1-2-4-14(13)18(21)25/h1-8,15H,9-10H2,(H,20,23)(H,26,27)", "smiles": "O=C(O)C(N1C(=O)C=2C=CC=CC2C1=O)CCC(=O)NC3=CC=C(C=C3)N(=O)=O"}, {"compound_id": 3240641, "pref_name": "INOSITOL 1-PHOSPHATE", "inchikey": "INAPMGSXUVUWAF-GCVPSNMTSA-N", "inchi": "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m1/s1", "smiles": "OC1[C@H](O)[C@@H](O)C(O[P](O)(O)=O)[C@H](O)[C@@H]1O"}, {"compound_id": 3206921, "pref_name": "2-METHOXYETHYL DOCOSANOATE", "inchikey": "UKUZOKUATMVQAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26)28-24-23-27-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCCOC"}, {"compound_id": 2125151, "pref_name": "RIFABUTIN", "inchikey": "ATEBXHFBFRCZMA-VXTBVIBXSA-N", "inchi": "InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O"}, {"compound_id": 3254818, "pref_name": "ESTRADIOL UNDECYLATE", "inchikey": "TXHUMRBWIWWBGW-GVGNIZHQSA-N", "inchi": "InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h13,15,20,24-27,30H,3-12,14,16-19H2,1-2H3/t24-,25-,26+,27+,29+/m1/s1", "smiles": "CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@]12C"}, {"compound_id": 3434630, "pref_name": "(2R,3R,4R,5R)-2-(ACETOXYMETHYL)-5-(3-(PHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-3,4-DIYL DIACETATE", "inchikey": "OMWJZKMAVNHVPE-BRSBDYLESA-N", "inchi": "InChI=1S/C19H21N3O9Se/c1-11(23)28-9-15-16(29-12(2)24)17(30-13(3)25)18(31-15)22-10-20-19(21-22)32(26,27)14-7-5-4-6-8-14/h4-8,10,15-18H,9H2,1-3H3/t15-,16-,17-,18-/m1/s1", "smiles": "CC(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H]1OC(=O)C)n2cnc(n2)[Se](=O)(=O)c3ccccc3"}, {"compound_id": 3238623, "pref_name": "2,6-DIBROMOBENZOQUINONE", "inchikey": "FGHCYIPZQUMLRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H", "smiles": "BrC1=CC(=O)C=C(Br)C1=O"}, {"compound_id": 3240080, "pref_name": "CYCLOHEXYL P-TOLYL KETONE", "inchikey": "NFZZBMGYMUGQBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3", "smiles": "Cc1ccc(cc1)C(=O)C1CCCCC1"}, {"compound_id": 3447561, "pref_name": "2-(2-CHLOROACETAMIDO)-N-(2-ETHYL-6-METHYLPHENYL)-3-(FURAN-2-YL)-PROPANAMIDE", "inchikey": "JCKVIOOZKHGNPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN2O3/c1-3-13-7-4-6-12(2)17(13)21-18(23)15(20-16(22)11-19)10-14-8-5-9-24-14/h4-9,15H,3,10-11H2,1-2H3,(H,20,22)(H,21,23)", "smiles": "CCc1cccc(C)c1NC(=O)C(Cc2occc2)NC(=O)CCl"}, {"compound_id": 3432702, "pref_name": "ISOPROPYL 3-(4-HYDROXYPHENYL)ACRYLATE", "inchikey": "WVDDMJTWFGHTGZ-VMPITWQZSA-N", "inchi": "InChI=1S/C12H14O3/c1-9(2)15-12(14)8-5-10-3-6-11(13)7-4-10/h3-9,13H,1-2H3/b8-5+", "smiles": "CC(C)OC(=O)\\C=C\\c1ccc(O)cc1"}, {"compound_id": 3437828, "pref_name": "2-[(4'-OXO-3'-CHLORO-2'-{O-HYDROXYPHENYL}AZETIDIN-1'-YLAMINO)-METHYL]-3-[N-ISONICOTINAMIDE-YL]-QUINAZOLINE-4-ONE", "inchikey": "LNUKESRXBVBCBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClN6O4/c25-20-21(16-6-2-4-8-18(16)32)31(24(20)35)27-13-19-28-17-7-3-1-5-15(17)23(34)30(19)29-22(33)14-9-11-26-12-10-14/h1-12,20-21,27,32H,13H2,(H,29,33)", "smiles": "Oc1ccccc1C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5"}, {"compound_id": 3238800, "pref_name": "(\u00b1)-(ACETAMIDO)PHENYLACETIC ACID", "inchikey": "VKDFZMMOLPIWQQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11NO3/c1-7(12)11-9(10(13)14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,11,12)(H,13,14)", "smiles": "O=C(O)C(NC(=O)C)C=1C=CC=CC1"}, {"compound_id": 3440765, "pref_name": "(Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-1-BENZYL-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDINE", "inchikey": "KZJPFBNZPNKRBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN5O2/c1-3-25(13-17-9-10-19(21)22-11-17)20-18(26(27)28)14-24(15-23(20)2)12-16-7-5-4-6-8-16/h4-11H,3,12-15H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(Cc3ccccc3)CN2C)[N+](=O)[O-]"}, {"compound_id": 3451721, "pref_name": "2-(2-CHLORO-QUINOLINE-3-YL)-3-(2-NITRO-PHENYL)-THIAZOLIDIN-4-ONE", "inchikey": "KEELBRCNCWEOAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3O3S/c19-17-12(9-11-5-1-2-6-13(11)20-17)18-21(16(23)10-26-18)14-7-3-4-8-15(14)22(24)25/h1-9,18H,10H2", "smiles": "[O-][N+](=O)c1ccccc1N2C(SCC2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3244128, "pref_name": "BMS_275183", "inchikey": "AHXICHPPXIGCBN-AQYLXIGCSA-N", "inchi": "InChI=1S/C43H59NO16/c1-21-24(57-35(50)28(47)31(38(3,4)5)44-36(51)59-39(6,7)8)19-43(53)33(58-34(49)23-16-14-13-15-17-23)30-41(11,32(48)29(56-22(2)45)27(21)40(43,9)10)25(46)18-26-42(30,20-55-26)60-37(52)54-12/h13-17,24-26,28-31,33,46-47,53H,18-20H2,1-12H3,(H,44,51)/t24-,25-,26+,28+,29+,30-,31+,33-,41+,42-,43+/m0/s1", "smiles": "CC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](C(C)(C)C)N=C(O)OC(C)(C)C)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)OC)O)OC(=O)C"}, {"compound_id": 3228910, "pref_name": "CP-544439", "inchikey": "ZBRHTUMWSDPCMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19FN2O6S/c19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h1-8,21,23H,9-12H2,(H,20,22)", "smiles": "C1COCCC1(C(=O)NO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)F"}, {"compound_id": 3447166, "pref_name": "RS-TRANS-4-CHLORO-N-(4-CHLOROBENZYL)-N-CYCLOHEPTYLPENT-2-ENAMIDE", "inchikey": "HCJGNGRJXQNXHL-MDWZMJQESA-N", "inchi": "InChI=1S/C19H25Cl2NO/c1-15(20)8-13-19(23)22(18-6-4-2-3-5-7-18)14-16-9-11-17(21)12-10-16/h8-13,15,18H,2-7,14H2,1H3/b13-8+", "smiles": "CC(Cl)\\C=C\\C(=O)N(Cc1ccc(Cl)cc1)C2CCCCCC2"}, {"compound_id": 3214638, "pref_name": "METAMFAZONE", "inchikey": "RJNVDRKEHJSWQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O/c1-8-7-10(12)11(15)14(13-8)9-5-3-2-4-6-9/h2-6,12H,7H2,1H3", "smiles": "CC1=NN(c2ccccc2)C(=O)C(=C1)N"}, {"compound_id": 3440106, "pref_name": "3-(3-METHOXYPHENETHYL)-4-(2-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "FYWQNPCQXSIMNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3/c1-23-14-7-5-6-13(12-14)10-11-17-19-20-18(22)21(17)15-8-3-4-9-16(15)24-2/h3-9,12H,10-11H2,1-2H3,(H,20,22)", "smiles": "COc1cccc(CCC2=NNC(=O)N2c3ccccc3OC)c1"}, {"compound_id": 3208738, "pref_name": "6-(DIMETHYLAMINO)-4,4-DIPHENYLHEXAN-3-OL", "inchikey": "WKQWJEXZFBJISX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19,22H,4,15-16H2,1-3H3", "smiles": "CCC(O)C(CCN(C)C)(c1ccccc1)c1ccccc1"}, {"compound_id": 3198267, "pref_name": "(6ALPHA)-17-(ACETYLOXY)-6-CHLOROPREGN-4-ENE-3,20-DIONE", "inchikey": "DCVGANSDLNPXGO-WXLIAARGSA-N", "inchi": "InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1", "smiles": "CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C"}, {"compound_id": 3458732, "pref_name": "1,4-BIS(2,4,6-TRICHLOROPHENYL)PIPERAZINE-2,5-DIONE", "inchikey": "ZRZLYTICZNYXPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl6N2O2/c17-7-1-9(19)15(10(20)2-7)23-5-14(26)24(6-13(23)25)16-11(21)3-8(18)4-12(16)22/h1-4H,5-6H2", "smiles": "Clc1cc(Cl)c(N2CC(=O)N(CC2=O)c3c(Cl)cc(Cl)cc3Cl)c(Cl)c1"}, {"compound_id": 3215724, "pref_name": "3,5,5-TRIMETHYLHEXANOIC ACID", "inchikey": "OILUAKBAMVLXGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)", "smiles": "CC(CC(O)=O)CC(C)(C)C"}, {"compound_id": 3193083, "pref_name": "OXILORPHAN", "inchikey": "STBZIDOIKQNFCQ-HSALFYBXSA-N", "inchi": "InChI=1/C20H27NO2/c22-16-6-5-15-11-18-20(23)8-2-1-7-19(20,17(15)12-16)9-10-21(18)13-14-3-4-14/h5-6,12,14,18,22-23H,1-4,7-11,13H2", "smiles": "OC1=CC=C2C(=C1)C34CCN(CC5CC5)C(C2)C4(O)CCCC3"}, {"compound_id": 3454240, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-CYANOBENZOYL)BENZOHYDRAZIDE", "inchikey": "NUWZEFGBNQLRTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O2/c1-19(2,3)23(18(25)15-6-4-5-7-16(15)20)22-17(24)14-10-8-13(12-21)9-11-14/h4-11H,1-3H3,(H,22,24)", "smiles": "CC(C)(C)N(NC(=O)c1ccc(cc1)C#N)C(=O)c2ccccc2Cl"}, {"compound_id": 3208619, "pref_name": "3-(O-CHLOROPHENYL)-3-HYDROXY-3-PHENYLPROPIONONITRILE", "inchikey": "MGXGWVQXYJJOQW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12ClNO/c16-14-9-5-4-8-13(14)15(18,10-11-17)12-6-2-1-3-7-12/h1-9,18H,10H2", "smiles": "N#CCC(O)(C=1C=CC=CC1)C=2C=CC=CC2Cl"}, {"compound_id": 3194502, "pref_name": "TRIDECYL LAURATE", "inchikey": "INJZMNQWJIWOEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O2/c1-3-5-7-9-11-13-14-16-18-20-22-24-27-25(26)23-21-19-17-15-12-10-8-6-4-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC"}, {"compound_id": 3220794, "pref_name": "PROPANAL, 3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYL-", "inchikey": "CBIFNLUPCWCNQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-5(2-6,3-7)4-8/h2,7-8H,3-4H2,1H3", "smiles": "CC(CO)(CO)C=O"}, {"compound_id": 3234775, "pref_name": "2H-PYRAN, 4-CHLOROTETRAHYDRO-", "inchikey": "DHRSKOBIDIDMJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO/c6-5-1-3-7-4-2-5/h5H,1-4H2", "smiles": "ClC1CCOCC1"}, {"compound_id": 3239941, "pref_name": "[2,2-BIS[(1,5-DIMETHYL-1-VINYL-4-HEXENYL)OXY]ETHYL]BENZENE", "inchikey": "SWVPEZYERZIFRI-UHFFFAOYSA-N", "inchi": "InChI=1/C28H42O2/c1-9-27(7,20-14-16-23(3)4)29-26(22-25-18-12-11-13-19-25)30-28(8,10-2)21-15-17-24(5)6/h9-13,16-19,26H,1-2,14-15,20-22H2,3-8H3", "smiles": "O(C(OC(C=C)(C)CCC=C(C)C)CC=1C=CC=CC1)C(C=C)(C)CCC=C(C)C"}, {"compound_id": 3236703, "pref_name": "THIOSILDENAFIL", "inchikey": "LJUBVCQVNMLSTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32)", "smiles": "CCCc1nn(C)c2c1nc([nH]c2=S)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1"}, {"compound_id": 3222902, "pref_name": "TOLUENE-2,4-DIISOCYANATE", "inchikey": "DVKJHBMWWAPEIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3", "smiles": "Cc1ccc(cc1N=C=O)N=C=O"}, {"compound_id": 3233198, "pref_name": "4-(4-CHLOROPHENYL)-1-(P-TOLYLSULPHONYL)PIPERIDINE-4-CARBONITRILE", "inchikey": "ZEGYIHGGFOWHNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN2O2S/c1-15-2-8-18(9-3-15)25(23,24)22-12-10-19(14-21,11-13-22)16-4-6-17(20)7-5-16/h2-9H,10-13H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C#N)c1ccc(Cl)cc1"}, {"compound_id": 3430352, "pref_name": "6-BENZYLAMINO-2-(4-METHANESULFONYLPHENYL)PYRIMIDIN-4-OL ", "inchikey": "UXAKNAREINRSED-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O3S/c1-25(23,24)15-9-7-14(8-10-15)18-20-16(11-17(22)21-18)19-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H2,19,20,21,22)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(O)cc(NCc3ccccc3)n2"}, {"compound_id": 3226729, "pref_name": "TETRASODIUM 5,5'-(CARBONYLDIIMINO)BIS[8-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE]", "inchikey": "OMHXXQIOICGWIK-UHFFFAOYSA-J", "inchi": "InChI=1/C45H32N10O13S4.4Na/c56-45(46-41-21-23-43(39-25-35(71(63,64)65)17-19-37(39)41)54-52-29-5-1-27(2-6-29)48-50-31-9-13-33(14-10-31)69(57,58)59)47-42-22-24-44(40-26-36(72(66,67)68)18-20-38(40)42)55-53-30-7-3-28(4-8-30)49-51-32-11-15-34(16-12-32)70(60,61)62;;;;/h1-26H,(H2,46,47,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C=C2)C=4C=C(C=CC14)S(=O)(=O)[O-])NC5=CC=C(N=NC6=CC=C(N=NC7=CC=C(C=C7)S(=O)(=O)[O-])C=C6)C=8C=C(C=CC58)S(=O)(=O)[O-]"}, {"compound_id": 2123276, "pref_name": "CALCITRIOL", "inchikey": "GMRQFYUYWCNGIN-NKMMMXOESA-N", "inchi": "InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O"}, {"compound_id": 3432771, "pref_name": "O-HIBISCANONE", "inchikey": "DKHAQNNRAKURNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c1-7-4-3-5-9-6-8(2)11(13)12(14)10(7)9/h3-6H,1-2H3", "smiles": "CC1=Cc2cccc(C)c2C(=O)C1=O"}, {"compound_id": 3442622, "pref_name": "2-(5-METHYLTHIOPHEN-2-YL)BENZO[D]OXAZOLE", "inchikey": "IBWIRRWULCBTFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NOS/c1-8-6-7-11(15-8)12-13-9-4-2-3-5-10(9)14-12/h2-7H,1H3", "smiles": "Cc1ccc(s1)c2oc3ccccc3n2"}, {"compound_id": 3199607, "pref_name": "MORPHOLINE, 4-CHLORO-", "inchikey": "ILNGCUVXLQVDTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8ClNO/c5-6-1-3-7-4-2-6/h1-4H2", "smiles": "ClN1CCOCC1"}, {"compound_id": 3258935, "pref_name": "TRANS-1,2-DIMETHYLCYCLOPENTANE", "inchikey": "RIRARCHMRDHZAR-BQBZGAKWSA-N", "inchi": "InChI=1/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3", "smiles": "C[C@H]1CCC[C@@H]1C"}, {"compound_id": 2128602, "pref_name": "URAPIDIL", "inchikey": "ICMGLRUYEQNHPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3", "smiles": "COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1"}, {"compound_id": 3215296, "pref_name": "1-PHENYLCYCLOPROPANECARBOXYLIC ACID", "inchikey": "IWWCCNVRNHTGLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c11-9(12)10(6-7-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)", "smiles": "OC(=O)C1(CC1)c1ccccc1"}, {"compound_id": 3241287, "pref_name": "P-[[2-METHYL-4-[(O-TOLYL)AZO]PHENYL]AZO]PHENOL", "inchikey": "NJMJSHLPJWODPM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N4O/c1-14-5-3-4-6-19(14)23-22-17-9-12-20(15(2)13-17)24-21-16-7-10-18(25)11-8-16/h3-13,25H,1-2H3", "smiles": "OC1=CC=C(N=NC2=CC=C(N=NC=3C=CC=CC3C)C=C2C)C=C1"}, {"compound_id": 3193305, "pref_name": "2-(3-CHLOROPHENYL)-2,4-DIHYDRO-4-[[2-HYDROXY-5-(METHYLSULPHONYL)PHENYL]AZO]-5-METHYL-3H-PYRAZOL-3-ONE", "inchikey": "DFFCGGPSQUCANU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15ClN4O4S/c1-10-16(17(24)22(21-10)12-5-3-4-11(18)8-12)20-19-14-9-13(27(2,25)26)6-7-15(14)23/h3-9,16,23H,1-2H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC(=CC=C2O)S(=O)(=O)C)C=3C=CC=C(Cl)C3"}, {"compound_id": 3256667, "pref_name": "3,9-DIVINYL-2,4,8,10-TETRAOXASPIROL[5.5]UNDECAN", "inchikey": "OOXMQACSWCZQLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O4/c1-3-9-12-5-11(6-13-9)7-14-10(4-2)15-8-11/h3-4,9-10H,1-2,5-8H2", "smiles": "C=CC1OCC2(CO1)COC(OC2)C=C"}, {"compound_id": 3223764, "pref_name": "1-METHYLPIPERIDIN-3-OL", "inchikey": "UKANCZCEGQDKGF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO/c1-7-4-2-3-6(8)5-7/h6,8H,2-5H2,1H3", "smiles": "OC1CN(C)CCC1"}, {"compound_id": 3252100, "pref_name": "3-(ETHYLIMINO)-2-METHYL-N-(O-TOLYL)-3H-PHENOXAZIN-7-AMINE", "inchikey": "AVGOJIBLEFBGQT-UHFFFAOYSA-N", "inchi": "InChI=1/C22H21N3O/c1-4-23-19-13-22-20(11-15(19)3)25-18-10-9-16(12-21(18)26-22)24-17-8-6-5-7-14(17)2/h5-13,24H,4H2,1-3H3", "smiles": "N=1C=2C=CC(=CC2OC3=CC(=NCC)C(=CC13)C)NC=4C=CC=CC4C"}, {"compound_id": 3261788, "pref_name": "(2S,3S,4S,5R)-6-[7-[(1R,5S)-6-AMINO-3-AZABICYCLO[3.1.0]HEXAN-3-YL]-1-(2,4-DIFLUOROPHENYL)-6-FLUORO-4-OXO-1,8-NAPHTHYRIDINE-3-CARBONYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "GTZVGNAECYGIIQ-FOOAVRCKSA-N", "inchi": "InChI=1S/C26H23F3N4O9/c27-8-1-2-15(13(28)3-8)33-7-12(25(40)42-26-20(37)18(35)19(36)21(41-26)24(38)39)17(34)9-4-14(29)23(31-22(9)33)32-5-10-11(6-32)16(10)30/h1-4,7,10-11,16,18-21,26,35-37H,5-6,30H2,(H,38,39)/t10-,11+,16+,18-,19-,20+,21-,26?/m0/s1", "smiles": "c1cc(c(cc1F)F)n1cc(c(=O)c2cc(c(nc12)N1C[C@H]2[C@@H](C1)[C@@H]2N)F)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3203384, "pref_name": "3-(2,3-DIHYDROXYPROPOXY)-2-HYDROXYPROPYL ACETATE", "inchikey": "YAXKICQBFWUCLI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O6/c1-6(10)14-5-8(12)4-13-3-7(11)2-9/h7-9,11-12H,2-5H2,1H3", "smiles": "O=C(OCC(O)COCC(O)CO)C"}, {"compound_id": 3238246, "pref_name": "TRIDECAN-4-ONE", "inchikey": "JWSRUPAFLPWLNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCCCCC(=O)CCC"}, {"compound_id": 3233561, "pref_name": "1-HEXYLPYRIDINIUM CHLORIDE", "inchikey": "JEOSMYVMLZTQOH-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H18N/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3/q+1", "smiles": "[Cl-].CCCCCC[n+]1ccccc1"}, {"compound_id": 3199083, "pref_name": "1-BENZOFURAN-3(2H)-ONE O-METHYLOXIME", "inchikey": "RKNNOQIDQDTNSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-11-10-8-6-12-9-5-3-2-4-7(8)9/h2-5H,6H2,1H3", "smiles": "CON=C1COc2ccccc12"}, {"compound_id": 3260662, "pref_name": "9-CARBOXY-THC", "inchikey": "UCONUSSAWGCZMV-HZPDHXFCSA-N", "smiles": "CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)O)O"}, {"compound_id": 2322289, "pref_name": "PIRBUTEROL HYDROCHLORIDE", "inchikey": "XIDFCZTVVCWBGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O3.2ClH/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;;/h4-5,11,13,15-17H,6-7H2,1-3H3;2*1H", "smiles": "CC(C)(C)NCC(O)c1ccc(O)c(CO)n1.Cl.Cl"}, {"compound_id": 3233468, "pref_name": "N-ACETYLDOPAMINE", "inchikey": "OFSAJYZMIPNPHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)", "smiles": "CC(=O)NCCC1=CC(=C(C=C1)O)O"}, {"compound_id": 3445242, "pref_name": "N-(3,3-DIETHYL-4,5-DIHYDRO-2-OXOFURAN-5-YL)ETHYL BENZAMIDE", "inchikey": "XOKOZKPKPRACHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO3/c1-3-17(4-2)12-14(21-16(17)20)10-11-18-15(19)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,18,19)", "smiles": "CCC1(CC)CC(CCNC(=O)c2ccccc2)OC1=O"}, {"compound_id": 3225133, "pref_name": "N-BUTYL-N-(2-HYDROXYETHYL)PERFLUORO-1-OCTANESULFONAMIDE", "inchikey": "AQWROZBAYZBWIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14F17NO3S/c1-2-3-4-32(5-6-33)36(34,35)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h33H,2-6H2,1H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC)CO"}, {"compound_id": 3232752, "pref_name": "2-TRANS-4-TRANS-7-CIS-DECATRIENAL", "inchikey": "KEXCNWISTVJVBV-YPVUHSJLSA-N", "inchi": "InChI=1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3/b4-3-,7-6+,9-8+", "smiles": "CCC=C/C/C=C/C=C/C=O"}, {"compound_id": 3211767, "pref_name": "(Z)-4-HYDROXY-4-(6-METHOXYNAPHTHALEN-2-YL)BUT-3-EN-2-ONE", "inchikey": "DXHMLWZECUPYHH-CHHVJCJISA-N", "inchi": "InChI=1S/C15H14O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-9,17H,1-2H3/b15-7-", "smiles": "COc1ccc2cc(ccc2c1)C(O)=CC(C)=O"}, {"compound_id": 2321439, "pref_name": "EPETRABOROLE", "inchikey": "FXQIIDINBDJDKL-SNVBAGLBSA-N", "inchi": "InChI=1S/C11H16BNO4/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10/h1,3-4,10,14-15H,2,5-7,13H2/t10-/m1/s1", "smiles": "NC[C@H]1OB(O)c2c(OCCCO)cccc21"}, {"compound_id": 2320411, "pref_name": "AZD-1390", "inchikey": "VQSZIPCGAGVRRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32FN5O2/c1-18(2)33-26-21-14-20(22(28)15-23(21)29-17-24(26)31(3)27(33)34)19-8-9-25(30-16-19)35-13-7-12-32-10-5-4-6-11-32/h8-9,14-18H,4-7,10-13H2,1-3H3", "smiles": "CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21"}, {"compound_id": 3432818, "pref_name": "BETA-AMINOBUTYRIC ACID", "inchikey": "OQEBBZSWEGYTPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)", "smiles": "CC(N)CC(=O)O"}, {"compound_id": 3212955, "pref_name": "2-METHOXY ETHYL ACETATE", "inchikey": "JLEKJZUYWFJPMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-3-8-5(6)4-7-2/h3-4H2,1-2H3", "smiles": "CCOC(=O)COC"}, {"compound_id": 3255211, "pref_name": "ABITESARTAN", "inchikey": "ZUMPSVPHCDJCMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N5O3/c1-2-3-10-23(32)31(18-26(25(33)34)15-6-7-16-26)17-19-11-13-20(14-12-19)21-8-4-5-9-22(21)24-27-29-30-28-24/h4-5,8-9,11-14H,2-3,6-7,10,15-18H2,1H3,(H,33,34)(H,27,28,29,30)", "smiles": "CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)CC4(CCCC4)C(O)=O"}, {"compound_id": 2126206, "pref_name": "CENOBAMATE", "inchikey": "GFHAXPJGXSQLPT-VIFPVBQESA-N", "inchi": "InChI=1S/C10H10ClN5O2/c11-8-4-2-1-3-7(8)9(18-10(12)17)5-16-14-6-13-15-16/h1-4,6,9H,5H2,(H2,12,17)/t9-/m0/s1", "smiles": "NC(=O)O[C@@H](Cn1ncnn1)c1ccccc1Cl"}, {"compound_id": 3205080, "pref_name": "FORMIC ACID, 2-PHENYLETHYL ESTER", "inchikey": "IKDIJXDZEYHZSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2", "smiles": "O=COCCc1ccccc1"}, {"compound_id": 3441834, "pref_name": "2,2-DICHLORO-1-(3-(4-CHLOROOXAZOL-5-YL)-1H-INDOL-1-YL)ETHANONE", "inchikey": "AUAMTECVQTZEEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl3N2O2/c14-11(15)13(19)18-5-8(10-12(16)17-6-20-10)7-3-1-2-4-9(7)18/h1-6,11H", "smiles": "ClC(Cl)C(=O)n1cc(c2ocnc2Cl)c3ccccc13"}, {"compound_id": 3238155, "pref_name": "2-[(TERT-BUTYL)AZO]BUTAN-2-OL", "inchikey": "MNRAEINKZAECEF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18N2O/c1-6-8(5,11)10-9-7(2,3)4/h11H,6H2,1-5H3", "smiles": "OC(N=NC(C)(C)C)(C)CC"}, {"compound_id": 3260765, "pref_name": "1H-PYRROLE-2-METHANAMINE, N,N,1-TRIMETHYL-", "inchikey": "AQVCJKMGVKNXCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N2/c1-9(2)7-8-5-4-6-10(8)3/h4-6H,7H2,1-3H3", "smiles": "CN(C)Cc1cccn1C"}, {"compound_id": 3455862, "pref_name": "(E)-2-(2-((6-METHOXY-3-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "HIAQBUCGRLOUHP-BUVRLJJBSA-N", "inchi": "InChI=1S/C18H18F3N3O4/c1-22-16(25)15(24-27-3)12-7-5-4-6-11(12)10-28-17-13(18(19,20)21)8-9-14(23-17)26-2/h4-9H,10H2,1-3H3,(H,22,25)/b24-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2nc(OC)ccc2C(F)(F)F"}, {"compound_id": 3247089, "pref_name": "METHYL 5-METHOXY-3-OXOPENTANOATE", "inchikey": "OPURNNHYTATPKM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O4/c1-10-4-3-6(8)5-7(9)11-2/h3-5H2,1-2H3", "smiles": "O=C(OC)CC(=O)CCOC"}, {"compound_id": 3204512, "pref_name": "1-(3-CHLOROPROPYL)-1,3-DIHYDRO-3-(1-METHYLVINYL)-2H-BENZIMIDAZOL-2-ONE", "inchikey": "MKZOYCWVYJRSAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15ClN2O/c1-10(2)16-12-7-4-3-6-11(12)15(13(16)17)9-5-8-14/h3-4,6-7H,1,5,8-9H2,2H3", "smiles": "O=C1N(C=2C=CC=CC2N1CCCCl)C(=C)C"}, {"compound_id": 3239481, "pref_name": "CALCIUM PHOSPHATE", "inchikey": "QORWJWZARLRLPR-UHFFFAOYSA-H", "inchi": "InChI=1/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6", "smiles": "[Ca+2].[Ca+2].[Ca+2].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-]"}, {"compound_id": 3241244, "pref_name": "1,1',1''-(1,3,5,5-TETRAMETHYLPENT-1-ENE-1,3,5-TRIYL)TRIBENZENE", "inchikey": "LEOZNBAZHMBUST-UHFFFAOYSA-N", "inchi": "InChI=1/C27H30/c1-22(23-14-8-5-9-15-23)20-27(4,25-18-12-7-13-19-25)21-26(2,3)24-16-10-6-11-17-24/h5-20H,21H2,1-4H3", "smiles": "C=1C=CC(=CC1)C(=CC(C=2C=CC=CC2)(C)CC(C=3C=CC=CC3)(C)C)C"}, {"compound_id": 3449852, "pref_name": "(+)-(R)-1-(3-METHOXYPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": 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"COc1ccc(cc1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)OC(=O)C"}, {"compound_id": 3222089, "pref_name": "BENZALDEHYDE, 2-HYDROXY-, HYDRAZONE", "inchikey": "MYUNWHTZYXUCIK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8N2O/c8-9-5-6-3-1-2-4-7(6)10/h1-5,10H,8H2", "smiles": "OC=1C=CC=CC1C=NN"}, {"compound_id": 3213890, "pref_name": "1-NITRO-3-[(TRIFLUOROMETHYL)THIO]BENZENE", "inchikey": "LCYLLPJRCOQTHG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F3NO2S/c8-7(9,10)14-6-3-1-2-5(4-6)11(12)13/h1-4H", "smiles": "O=[N+]([O-])C=1C=CC=C(SC(F)(F)F)C1"}, {"compound_id": 3192826, "pref_name": "5-METHOXYINDOLE", "inchikey": "DWAQDRSOVMLGRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3", "smiles": "COC1=CC2=C(C=C1)NC=C2"}, {"compound_id": 3227480, "pref_name": "1,10-PHENANTHROLINE, 5-PHENYL-", "inchikey": "QQEQHUHZBMUJET-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N2/c1-2-6-13(7-3-1)16-12-14-8-4-10-19-17(14)18-15(16)9-5-11-20-18/h1-12H", "smiles": "c1ccc(cc1)c1c2cccnc2c2ncccc2c1"}, {"compound_id": 3453070, "pref_name": "1-(4-ACETYLPHENYL)-2-METHYL-4-(2-METHYLBENZYLIDENE)-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "SCIGMTNQDSIEKA-XDHOZWIPSA-N", "inchi": "InChI=1S/C20H18N2O2/c1-13-6-4-5-7-17(13)12-19-20(24)22(15(3)21-19)18-10-8-16(9-11-18)14(2)23/h4-12H,1-3H3/b19-12+", "smiles": "CC(=O)c1ccc(cc1)N2C(=N\\C(=C\\c3ccccc3C)\\C2=O)C"}, {"compound_id": 3254490, "pref_name": "PHENPROMETHAMINE", "inchikey": "AUFSOOYCQYDGES-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3", "smiles": "CNCC(C)c1ccccc1"}, {"compound_id": 3439472, "pref_name": "1-(4-FLUOROPHENYL)-7,7-DIMETHYL-4-[3-(4-NITROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "HGPOJJYLSRCONW-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H27FN4O4/c1-32(2)17-27-30(28(38)18-32)25(16-29(39)36(27)23-14-10-21(33)11-15-23)26-19-35(22-6-4-3-5-7-22)34-31(26)20-8-12-24(13-9-20)37(40)41/h3-15,19,25H,16-18H2,1-2H3", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C(=O)CC2c3cn(nc3c4ccc(cc4)[N+](=O)[O-])c5ccccc5)c6ccc(F)cc6"}, {"compound_id": 3208494, "pref_name": "9-CHLORO-11\u00df,17-DIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21(TRANS)-[4-(ACETAMIDOMETHYL)CYCLOHEXANE-1-CARBOXYLATE]", "inchikey": "UYVYDRXVNVNQEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H44ClNO7/c1-18-13-25-24-10-9-22-14-23(36)11-12-29(22,3)31(24,33)26(37)15-30(25,4)32(18,40)27(38)17-41-28(39)21-7-5-20(6-8-21)16-34-19(2)35/h11-12,14,18,20-21,24-26,37,40H,5-10,13,15-17H2,1-4H3,(H,34,35)", "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)COC(=O)C5CCC(CC5)CNC(C)=O"}, {"compound_id": 3433721, "pref_name": "YADANZIGAN", "inchikey": "GLBAPTKVDVXEGQ-DCGYBIAKSA-N", "inchi": "InChI=1S/C26H38O14/c1-8-4-10(38-22-15(30)14(29)13(28)11(6-27)39-22)18(32)23(2)9(8)5-12-25-7-37-24(3,19(33)16(31)17(23)25)26(25,36)20(34)21(35)40-12/h4,9-20,22,27-34,36H,5-7H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16+,17+,18+,19-,20-,22+,23-,24-,25+,26+/m0/s1", "smiles": "CC1=C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]3(C)[C@H]1C[C@H]4OC(=O)[C@H](O)[C@@]5(O)[C@@]6(C)OC[C@]45[C@@H]3[C@@H](O)[C@@H]6O"}, {"compound_id": 3257575, "pref_name": "2-[[4-(DIMETHYLAMINO)PHENYL]AZO]-6-METHOXY-3-METHYLBENZOTHIAZOLIUM CHLORIDE", "inchikey": "YVYBKHKPPKMNDB-UHFFFAOYSA-M", "inchi": "InChI=1/C17H19N4OS.ClH/c1-20(2)13-7-5-12(6-8-13)18-19-17-21(3)15-10-9-14(22-4)11-16(15)23-17;/h5-11H,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].N(=NC=1SC=2C=C(OC)C=CC2[N+]1C)C3=CC=C(C=C3)N(C)C"}, {"compound_id": 2125001, "pref_name": "PLAZOMICIN SULFATE", "inchikey": "SFTBRKHJMASSAP-BGJNVEJLSA-N", "inchi": "InChI=1S/C25H48N6O10.H2O4S/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32;1-5(2,3)4/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36);(H2,1,2,3,4)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+;/m1./s1", "smiles": "CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O.O=S(=O)(O)O"}, {"compound_id": 3455128, "pref_name": "N-(2,3-DIMETHYL-4-(1,1,2,2-TETRAFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "ZIRFOZRMJYOTIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F6N2O4S/c1-8-9(2)13(31(29,30)18(23,24)16(21)22)7-6-12(8)25-17(28)26-15(27)14-10(19)4-3-5-11(14)20/h3-7,16H,1-2H3,(H2,25,26,27,28)", "smiles": "Cc1c(C)c(ccc1NC(=O)NC(=O)c2c(F)cccc2F)S(=O)(=O)C(F)(F)C(F)F"}, {"compound_id": 3246302, "pref_name": "2-TERT-BUTOXYPROPAN-1-OL", "inchikey": "GIWJLGYZXWVBDL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O2/c1-6(5-8)9-7(2,3)4/h6,8H,5H2,1-4H3", "smiles": "OCC(OC(C)(C)C)C"}, {"compound_id": 3232896, "pref_name": "4-CHLORO-2-HEPTYLPHENOL", "inchikey": "LAMKHMJVAKQLOO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19ClO/c1-2-3-4-5-6-7-11-10-12(14)8-9-13(11)15/h8-10,15H,2-7H2,1H3", "smiles": "ClC1=CC=C(O)C(=C1)CCCCCCC"}, {"compound_id": 3201107, "pref_name": "3,3-DIMETHYLGLUTARIMIDE", "inchikey": "YUJCWMGBRDBPDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO2/c1-7(2)3-5(9)8-6(10)4-7/h3-4H2,1-2H3,(H,8,9,10)", "smiles": "CC1(C)CC(=O)NC(=O)C1"}, {"compound_id": 3451405, "pref_name": "2-[2-(2-FLUOROBIPHENYL-4-YL)PROPANOYL]-N-N-BUTYL HYDRAZINECARBOTHIOAMIDE", "inchikey": "JXPGSGJXRWWGSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24FN3OS/c1-3-4-12-22-20(26)24-23-19(25)14(2)16-10-11-17(18(21)13-16)15-8-6-5-7-9-15/h5-11,13-14H,3-4,12H2,1-2H3,(H,23,25)(H2,22,24,26)", "smiles": "CCCCNC(=S)NNC(=O)C(C)c1ccc(c(F)c1)c2ccccc2"}, {"compound_id": 3227017, "pref_name": "BENZOIC ACID, 2-CHLORO-5-NITRO-", "inchikey": "QUEKGYQTRJVEQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)", "smiles": "OC(=O)c1cc(ccc1Cl)[N+]([O-])=O"}, {"compound_id": 3237348, "pref_name": "1-(3-CHLORO-4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-4-{3-[3-ETHYL-5-OXO-4-(2-PHENOXYETHYL)-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL]PROPYL}-1LAMBDA5-PIPERAZIN-1-YLIUM", "inchikey": "UMYTXCCAWDJHPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31ClN5O3/c1-2-24-27-31(25(33)30(24)17-18-34-21-7-4-3-5-8-21)12-6-11-28-13-15-29(16-14-28)20-9-10-23(32)22(26)19-20/h3-5,7-10,19H,2,6,11-18H2,1H3/q+1", "smiles": "CCc1nn(CCCN2CCN(CC2)C2=CC(=[Cl+])C(=O)C=C2)c(=O)n1CCOc1ccccc1"}, {"compound_id": 3219115, "pref_name": "5,5-DIPHENYLHYDANTOIN", "inchikey": "CXOFVDLJLONNDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)", "smiles": "C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3"}, {"compound_id": 3258752, "pref_name": "PENTANE, 1-METHOXY-", "inchikey": "DBUJFULDVAZULB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-3-4-5-6-7-2/h3-6H2,1-2H3", "smiles": "CCCCCOC"}, {"compound_id": 3224068, "pref_name": "N-(4-PYRIDINYLMETHYL)-4-PYRIDINEMETHANAMINE, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE", "inchikey": "AUQQZPGNRKTPSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3/c1-5-13-6-2-11(1)9-15-10-12-3-7-14-8-4-12/h1-8,15H,9-10H2", "smiles": "OC(=O)CC(O)(CC(O)=O)C(O)=O.C(NCc1ccncc1)c2ccncc2"}, {"compound_id": 3206392, "pref_name": "2-FLUOROBENZYLAMINE", "inchikey": "LRFWYBZWRQWZIM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8FN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2", "smiles": "FC=1C=CC=CC1CN"}, {"compound_id": 3204640, "pref_name": "3,5-DIMETHYLCYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "ZHDQGHCZWWDMRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-7-3-8(2)5-9(4-7)6-10/h3,6-7,9H,4-5H2,1-2H3", "smiles": "CC1CC(CC(=C1)C)C=O"}, {"compound_id": 3231665, "pref_name": "1-CHLOROANTHRACEN-9(10H)-ONE", "inchikey": "NGGBYCPITQNVGN-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C17H17ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h4-7,9-11H,3,8H2,1-2H3/t11-/m1/s1", "smiles": "CCCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1"}, {"compound_id": 3221309, "pref_name": "1,3-DICHLORO-2-NITROBENZENE", "inchikey": "VITSNECNFNNVQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H", "smiles": "[O-][N+](=O)c1c(Cl)cccc1Cl"}, {"compound_id": 3444636, "pref_name": "4,4'-(9,9'-(1,3-PHENYLENE)BIS(3,3,6,6-TETRAMETHYL-1,8-DIOXO-1,2,3,4,5,6,7,8-OCTAHYDROACRIDINE-10,9(9H)-DIYL))DIBENZOIC ACID", "inchikey": "XZFKIARJJZIDRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H56N2O8/c1-51(2)21-35-45(39(57)25-51)43(46-36(22-52(3,4)26-40(46)58)55(35)33-16-12-29(13-17-33)49(61)62)31-10-9-11-32(20-31)44-47-37(23-53(5,6)27-41(47)59)56(34-18-14-30(15-19-34)50(63)64)38-24-54(7,8)28-42(60)48(38)44/h9-20,43-44H,21-28H2,1-8H3,(H,61,62)(H,63,64)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C3=C(C2c4cccc(c4)C5C6=C(CC(C)(C)CC6=O)N(C7=C5C(=O)CC(C)(C)C7)c8ccc(cc8)C(=O)O)C(=O)CC(C)(C)C3)c9ccc(cc9)C(=O)O"}, {"compound_id": 3209990, "pref_name": "N,N'-DICYCLOHEXYL-N-METHYLCARBODIIMIDIUM IODIDE", "inchikey": "LRUDWUSDXIPMDX-UHFFFAOYSA-M", "inchi": "InChI=1/C14H25N2.HI/c1-16(14-10-6-3-7-11-14)12-15-13-8-4-2-5-9-13;/h13-14H,2-11H2,1H3;1H/q+1;/p-1", "smiles": "[I-].C(=NC1CCCCC1)=[N+](C)C2CCCCC2"}, {"compound_id": 2320070, "pref_name": "PROPANTHELINE", "inchikey": "VVWYOYDLCMFIEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1", "smiles": "CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C"}, {"compound_id": 3218776, "pref_name": "1-AMINO-9,10-DIHYDRO-N-(3-METHOXYPROPYL)-4-NITRO-9,10-DIOXOANTHRACENE-2-CARBOXAMIDE", "inchikey": "JEIYUIDTNDWRJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N3O6/c1-28-8-4-7-21-19(25)12-9-13(22(26)27)14-15(16(12)20)18(24)11-6-3-2-5-10(11)17(14)23/h2-3,5-6,9H,4,7-8,20H2,1H3,(H,21,25)", "smiles": "COCCCNC(=O)c1cc(c2C(=O)c3c(cccc3)C(=O)c2c1N)[N+](=O)[O-]"}, {"compound_id": 3437185, "pref_name": "(2R,3R,4S,5R)-2-(6-(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "NKTIWTYWGRTWOE-NVQRDWNXSA-N", "inchi": "InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-5-10-3-1-2-4-11(10)6-12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t13-,15-,16-,19-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4Cc5ccccc5C4)ncnc23"}, {"compound_id": 3240824, "pref_name": "TRAMADOL MET 15 -438", "inchikey": "RCFJKRDRBGFXSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32ClNO8/c1-24(2,23,20-18(27)16(25)17(26)19(32-20)21(28)29)12-14-7-4-5-10-22(14,30)13-8-6-9-15(11-13)31-3/h6,8-9,11,14,16,18-20,25,27,30H,4-5,7,10,12H2,1-3H3,(H,28,29)", "smiles": "C1(O)(c2cc(OC)ccc2)C(CCCC1)CN(C3C(C(C(C(O3)C(O)=O)=O)O)O)(C)(Cl)C"}, {"compound_id": 2123172, "pref_name": "BENZYL BENZOATE", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2", "smiles": "O=C(OCc1ccccc1)c1ccccc1"}, {"compound_id": 3229289, "pref_name": "CYCLIC DTPA ANHYDRIDE", "inchikey": "RAZLJUXJEOEYAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O8/c18-10(19)5-15(1-3-16-6-11(20)24-12(21)7-16)2-4-17-8-13(22)25-14(23)9-17/h1-9H2,(H,18,19)", "smiles": "OC(=O)CN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1"}, {"compound_id": 3201141, "pref_name": "BROMO(2H3)METHANE", "inchikey": "GZUXJHMPEANEGY-FIBGUPNXSA-N", "inchi": "InChI=1S/CH3Br/c1-2/h1H3/i1D3", "smiles": "[2H]C([2H])([2H])Br"}, {"compound_id": 3247469, "pref_name": "N-HYDROXY-9H-PURIN-6-AMINE", "inchikey": "CBCQWVQNMGNYEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)", "smiles": "ONc1c2[nH]cnc2ncn1"}, {"compound_id": 3453256, "pref_name": "1-ISOTHIOCYANATOOCTANE", "inchikey": "YEZHGQZHWKJPCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3", "smiles": "CCCCCCCCN=C=S"}, {"compound_id": 3451329, "pref_name": "N-(2,5-DIMETHYL-PYRROL-1-YL)-4-(2,5-DIMETHYLPYRROL-1-YL)BENZAMIDE", "inchikey": "ROAGSJUUMYHVLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O/c1-13-5-6-14(2)21(13)18-11-9-17(10-12-18)19(23)20-22-15(3)7-8-16(22)4/h5-12H,1-4H3,(H,20,23)", "smiles": "Cc1ccc(C)n1NC(=O)c2ccc(cc2)n3c(C)ccc3C"}, {"compound_id": 3228840, "pref_name": "1-((P-TOLYL)METHYL)CYCLOPROPANECARBONYL CHLORIDE", "inchikey": "JNOQIWROIDIHDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClO/c1-9-2-4-10(5-3-9)8-12(6-7-12)11(13)14/h2-5H,6-8H2,1H3", "smiles": "Cc1ccc(CC2(CC2)C(=O)Cl)cc1"}, {"compound_id": 3233003, "pref_name": "2,2',3,3',4,5'-HEXABROMOBIPHENYL", "inchikey": "MPQLWJSUSGZNMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H", "smiles": "BrC1=CC(Br)=C(Br)C(=C1)C1=CC=C(Br)C(Br)=C1Br"}, {"compound_id": 3208681, "pref_name": "BENZOIC ACID, 4-[(4-AMINOPHENYL)AZO]-", "inchikey": "KJNBDJZDRNLJJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O2/c14-10-3-7-12(8-4-10)16-15-11-5-1-9(2-6-11)13(17)18/h1-8H,14H2,(H,17,18)", "smiles": "Nc1ccc(cc1)N=Nc1ccc(cc1)C(=O)O"}, {"compound_id": 3248550, "pref_name": "5-BROMO-3-NITRO-2-(PIPERIDIN-1-YL)PYRIDINE", "inchikey": "JQYCANJBLLJNHL-UHFFFAOYSA-N", "inchi": "InChI=InChI=1S/C10H12BrN3O2/c11-8-6-9(14(15)16)10(12-7-8)13-4-2-1-3-5-13/h6-7H,1-5H2", "smiles": "[O-][N+](=O)C1=C(N=CC(Br)=C1)N1CCCCC1"}, {"compound_id": 3451529, "pref_name": "(E)-1-(6'-HYDROXY-1',3'-DIMETHYL-1',2',3',4'-TETRAHYDRO-2',4'-DIOXOPYRIMIDIN-5'-YL)-3-[-P-{(1''-(P-TOLYL)-1H-1'',2'',3''-TRIAZOL-4''-YL)METHOXY}PHENYL]-PROP-2-ENE-1-ONE", "inchikey": "FCZZIHJLNGTSTJ-MDWZMJQESA-N", "inchi": "InChI=1S/C25H23N5O5/c1-16-4-9-19(10-5-16)30-14-18(26-27-30)15-35-20-11-6-17(7-12-20)8-13-21(31)22-23(32)28(2)25(34)29(3)24(22)33/h4-14,32H,15H2,1-3H3/b13-8+", "smiles": "CN1C(=C(C(=O)\\C=C\\c2ccc(OCc3cn(nn3)c4ccc(C)cc4)cc2)C(=O)N(C)C1=O)O"}, {"compound_id": 3232566, "pref_name": "DIOCTADECYL ETHER", "inchikey": "HBXWUCXDUUJDRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3221758, "pref_name": "PROPANENITRILE, 3-(TETRADECYLOXY)-", "inchikey": "NSEZEILPAFNORQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18/h2-14,16-17H2,1H3", "smiles": "CCCCCCCCCCCCCCOCCC#N"}, {"compound_id": 3453384, "pref_name": "1-(4-(DECYLOXY)PHENYL)-1H-IMIDAZOLE", "inchikey": "YTGBBLNZSYFNCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28N2O/c1-2-3-4-5-6-7-8-9-16-22-19-12-10-18(11-13-19)21-15-14-20-17-21/h10-15,17H,2-9,16H2,1H3", "smiles": "CCCCCCCCCCOc1ccc(cc1)n2ccnc2"}, {"compound_id": 3255001, "pref_name": "4,7-DICHLORO-1,2,3-BENZOTHIADIAZOLE", "inchikey": "DIVMDGZJKZFXPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl2N2S/c7-3-1-2-4(8)6-5(3)9-10-11-6/h1-2H", "smiles": "Clc1ccc(Cl)c2c1snn2"}, {"compound_id": 3440446, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(4-CHLOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "IULATCDAMMRODV-WLMJRQBISA-N", "inchi": "InChI=1S/C27H23ClO5/c1-31-18-25(27(30)32-2)24-9-4-3-6-21(24)17-33-23-8-5-7-20(16-23)26(29)15-12-19-10-13-22(28)14-11-19/h3-16,18H,17H2,1-2H3/b15-12+,25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccc(Cl)cc3"}, {"compound_id": 3436564, "pref_name": "ETHYL N-[3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL]-L-PHENYLALANINATE", "inchikey": "SCPLLGCTXRKXPQ-SOGBHIHOSA-N", "inchi": "InChI=1S/C20H21NO5/c1-2-26-20(25)16(12-14-6-4-3-5-7-14)21-19(24)11-9-15-8-10-17(22)18(23)13-15/h3-11,13,16,22-23H,2,12H2,1H3,(H,21,24)/b11-9+/t16-/m0/s1", "smiles": "CCOC(=O)[C@H](Cc1ccccc1)NC(=O)\\C=C\\c2ccc(O)c(O)c2"}, {"compound_id": 3257133, "pref_name": "TRIDECYL PALMITATE", "inchikey": "QEIJVPZRDAHCHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H58O2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29(30)31-28-26-24-22-20-18-14-12-10-8-6-4-2/h3-28H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC"}, {"compound_id": 3451047, "pref_name": "(1R,2R,3S,6S,7S,9S,10S,11S,12R,13R,15R)-2,6,9,11,13-PENTAHYDROXY-15-(HYDROXYAMINO)-3,7,10-TRIMETHYL-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "NUCFRHFYUBHCAR-NHBGYLJKSA-N", "inchi": "InChI=1S/C25H36N2O10/c1-12(2)22(32)17(35-16(29)14-7-6-10-26-14)24(33)18(4)11-21(31)19(22,5)25(27-34,37-24)23(36-21)15(28)13(3)8-9-20(18,23)30/h6-7,10,12-13,15,17,26-28,30-34H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19-,20-,21-,22+,23+,24-,25+/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(O)O[C@]4(NO)[C@@]1(C)[C@]5(O)C[C@@]3(C)[C@@]6(O)CC[C@H](C)[C@@H](O)[C@]46O5"}, {"compound_id": 3243817, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-DIAMINO-2-BROMO-4,5-DIHYDROXY-", "inchikey": "SBSBBPZTTALABX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9BrN2O4/c15-4-3-7(19)10-11(12(4)17)13(20)8-5(16)1-2-6(18)9(8)14(10)21/h1-3,18-19H,16-17H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(c(O)cc(Br)c1N)C2=O"}, {"compound_id": 3195957, "pref_name": "4-(DIMETHYLAMINO)SALICYLIC ACID", "inchikey": "SJIDPEUJSIWFAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c1-10(2)6-3-4-7(9(12)13)8(11)5-6/h3-5,11H,1-2H3,(H,12,13)", "smiles": "CN(C)c1cc(O)c(cc1)C(=O)O"}, {"compound_id": 2126996, "pref_name": "IMIPENEM", "inchikey": "ZSKVGTPCRGIANV-ZXFLCMHBSA-N", "inchi": "InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12"}, {"compound_id": 3253700, "pref_name": "RIFAMYCIN SV", "inchikey": "HJYYPODYNSCCOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)", "smiles": "COC1C=COC2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C"}, {"compound_id": 3258521, "pref_name": "ERYTHRINAN, 1,2,6,7-TETRADEHYDRO-3,15,16-TRIMETHOXY-, (3BETA)-", "inchikey": "WXVSPYOOFCCEII-KXBFYZLASA-N", "inchi": "InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1", "smiles": "CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=CC(OC)=C(OC)C=C31"}, {"compound_id": 3448988, "pref_name": "2-(4-CHLOROPHENYLCARBAMOYL)CYCLOHEX-1-ENECARBOXYLIC ACID", "inchikey": "RVCPUBZCZDSGMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h5-8H,1-4H2,(H,16,17)(H,18,19)", "smiles": "OC(=O)C1=C(CCCC1)C(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3246716, "pref_name": "DISODIUM 5-[[9,10-DIHYDRO-8-HYDROXY-4-[(1-METHYLETHYL)AMINO]-9,10-DIOXO-1-ANTHRYL]AMINO]TOLUENE-2,4-DISULPHONATE", "inchikey": "QNYHUAUSYFIOLZ-UHFFFAOYSA-L", "inchi": "InChI=1/C24H22N2O9S2.2Na/c1-11(2)25-14-7-8-15(22-21(14)23(28)13-5-4-6-17(27)20(13)24(22)29)26-16-9-12(3)18(36(30,31)32)10-19(16)37(33,34)35;;/h4-11,25-27H,1-3H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=C(O)C2C(=O)C=3C(=CC=C(NC(C)C)C13)NC=4C=C(C(=CC4S(=O)(=O)[O-])S(=O)(=O)[O-])C"}, {"compound_id": 3430390, "pref_name": "HEDERAGENIN-3-O-BETA-D-GLUCOPYRANOSIDE", "inchikey": "CCDRPBGPIXPGRW-DLQTVUGOSA-N", "inchi": "InChI=1S/C36H58O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,21-29,37-41H,8-19H2,1-6H3,(H,42,43)/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3210069, "pref_name": "9-FLUORO-11\u00df,17-DIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17-VALERATE", "inchikey": "TYNWNTXJZVLQLQ-VADKKIFPSA-N", "inchi": "InChI=1/C27H37FO5/c1-6-7-8-23(32)33-27(17(3)29)16(2)13-21-20-10-9-18-14-19(30)11-12-24(18,4)26(20,28)22(31)15-25(21,27)5/h11-12,14,16,20-22,31H,6-10,13,15H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(OC(=O)CCCC)(C(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3432065, "pref_name": "CATHINE", "inchikey": "DLNKOYKMWOXYQA-IONNQARKSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1", "smiles": "C[C@H](N)[C@@H](O)c1ccccc1"}, {"compound_id": 3194463, "pref_name": "2-PROPANOL, 1,1'-(TRIDECYLIMINO)BIS-", "inchikey": "WFAMPSHDEGZREP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-20(16-18(2)21)17-19(3)22/h18-19,21-22H,4-17H2,1-3H3", "smiles": "CCCCCCCCCCCCCN(CC(C)O)CC(C)O"}, {"compound_id": 2323940, "pref_name": "TEBIPENEM PIVOXIL HYDROBROMIDE", "inchikey": "MMWWBQNLJKFAIN-HXLQFWNVSA-N", "inchi": "InChI=1S/C22H31N3O6S2.BrH/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21;/h11-15,26H,6-10H2,1-5H3;1H/t11-,12-,14-,15-;/m1./s1", "smiles": "Br.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12"}, {"compound_id": 3213391, "pref_name": "FLAMPROP-M-METHYL", "inchikey": "RBNIGDFIUWJJEV-LLVKDONJSA-N", "inchi": "InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m1/s1", "smiles": "COC(=O)[C@@H](C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1"}, {"compound_id": 3241928, "pref_name": "5-HYDROXY-4-{(2R)-6-HYDROXY-5-[(3E)-4-METHYL-6-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-3-HEXEN-1-YL]-5,6-DIHYDRO-2H-PYRAN-2-YL}-2(5H)-FURANONE", "inchikey": "IHBISWKFXRKGKM-QMWNHZLPSA-N", "inchi": "InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,13,15,18,21,23-24,27-28H,5-6,8-10,12,14H2,1-4H3/b16-7+/t18?,21-,23?,24?/m1/s1", "smiles": "CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2C=C[C@@H](OC2O)C3=CC(=O)OC3O)/C"}, {"compound_id": 3243378, "pref_name": "8-[[1-HYDROXY-6-(PHENYLAMINO)-3-SULPHO-2-NAPHTHYL]AZO]-5-[[6-SULPHO-4-[(3-SULPHOPHENYL)AZO]-1-NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONIC ACID, SODIUM SALT", "inchikey": "WHAKBPQIXSVESE-ABKXMJRLSA-N", "inchi": "InChI=1S/C42H29N7O13S4/c50-42-31-12-9-26(43-25-5-2-1-3-6-25)19-24(31)20-40(66(60,61)62)41(42)49-48-39-18-16-37(33-14-11-30(23-35(33)39)65(57,58)59)47-46-36-15-17-38(34-22-29(64(54,55)56)10-13-32(34)36)45-44-27-7-4-8-28(21-27)63(51,52)53/h1-23,41,43H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b45-44?,47-46?,49-48+", "smiles": "[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1cccc(c1)N=Nc2ccc(N=Nc3ccc(NN=C4C(=O)c5ccc(Nc6ccccc6)cc5C=C4[S]([O-])(=O)=O)c7cc(ccc37)[S]([O-])(=O)=O)c8ccc(cc28)[S]([O-])(=O)=O"}, {"compound_id": 3449279, "pref_name": "4-(4-TERT-BUTYL-2-PROPOXYPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "NSGUEFADNIENEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25F2NO2/c1-5-11-26-19-12-14(22(2,3)4)9-10-15(19)18-13-27-21(25-18)20-16(23)7-6-8-17(20)24/h6-10,12,18H,5,11,13H2,1-4H3", "smiles": "CCCOc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)(C)C"}, {"compound_id": 3123021, "pref_name": "VENLAFAXINE BESYLATE", "inchikey": "PTEFWGKCGCNHDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO2.C6H6O3S/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;7-10(8,9)6-4-2-1-3-5-6/h7-10,16,19H,4-6,11-13H2,1-3H3;1-5H,(H,7,8,9)", "smiles": "COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1"}, {"compound_id": 3221706, "pref_name": "2-TRIDECANONE", "inchikey": "CYIFVRUOHKNECG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3", "smiles": "CCCCCCCCCCCC(C)=O"}, {"compound_id": 3255970, "pref_name": "3-PYRIDINECARBONITRILE, 6-AMINO-5-[(2-CHLORO-4-NITROPHENYL)AZO]-2-[[3-(4-HYDROXYBUTOXY)PROPYL]AMINO]-4-METHYL-", "inchikey": "VFCJEFOSAGTGOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN7O4/c1-13-15(12-22)20(24-7-4-10-32-9-3-2-8-29)25-19(23)18(13)27-26-17-6-5-14(28(30)31)11-16(17)21/h5-6,11,29H,2-4,7-10H2,1H3,(H3,23,24,25)/b27-26+", "smiles": "Cc1c(N=Nc2c(Cl)cc(cc2)[N+](=O)[O-])c(N)nc(NCCCOCCCCO)c1C#N"}, {"compound_id": 3433307, "pref_name": "5-AMINO-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(2,4-DICHLOROPHENYL)-8-NITRO-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "RZVZHLYMECGODP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl3N6O2/c21-12-2-3-13(15(22)7-12)17-14(8-24)19(25)28-6-5-27(20(28)18(17)29(30)31)10-11-1-4-16(23)26-9-11/h1-4,7,9,17H,5-6,10,25H2", "smiles": "NC1=C(C#N)C(C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])c4ccc(Cl)cc4Cl"}, {"compound_id": 3194744, "pref_name": "HEXADECADIEN (Z,Z)", "inchikey": "BXJHOKLLMOYSRQ-JFEAUALZSA-N", "inchi": "InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3/b7-6-,11-10+", "smiles": "CCCCC=C/CC/C=C/CCCCCCOC(C)=O"}, {"compound_id": 3444861, "pref_name": "6-[2-(5,6-DICHLORO-1H-BENZO[D]IMIDAZOL-2-YL)ETHYL]NAPHTHALENE-1,4-DIYL DIACETATE", "inchikey": "ZECWNBWLUZBFBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18Cl2N2O4/c1-12(28)30-21-6-7-22(31-13(2)29)16-9-14(3-5-15(16)21)4-8-23-26-19-10-17(24)18(25)11-20(19)27-23/h3,5-7,9-11H,4,8H2,1-2H3,(H,26,27)", "smiles": "CC(=O)Oc1ccc(OC(=O)C)c2cc(CCc3nc4cc(Cl)c(Cl)cc4[nH]3)ccc12"}, {"compound_id": 3455036, "pref_name": "4-CHLORO-2-(3,4-DICHLOROPHENYLCARBAMOYL)PHENYL PROPYLCARBAMATE", "inchikey": "NKPZBBDRVLRTLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl3N2O3/c1-2-7-21-17(24)25-15-6-3-10(18)8-12(15)16(23)22-11-4-5-13(19)14(20)9-11/h3-6,8-9H,2,7H2,1H3,(H,21,24)(H,22,23)", "smiles": "CCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)c(Cl)c2"}, {"compound_id": 3202460, "pref_name": "(11R)-11-HYDROPEROXYLINOLEIC ACID", "inchikey": "PLWDMWAXENHPLY-LILDEJAOSA-N", "inchi": "InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m1/s1", "smiles": "CCCCC/C=C[C@H](/C=CCCCCCCCC(=O)O)OO"}, {"compound_id": 3234033, "pref_name": "LOSULAZINE", "inchikey": "SYJKIRZBDWNJSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22F4N4O3S/c28-20-4-8-22(9-5-20)39(37,38)35-15-13-34(14-16-35)26(36)18-1-6-21(7-2-18)33-24-11-12-32-25-17-19(27(29,30)31)3-10-23(24)25/h1-12,17H,13-16H2,(H,32,33)", "smiles": "Fc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)C(=O)c3ccc(Nc4ccnc5cc(ccc45)C(F)(F)F)cc3"}, {"compound_id": 3210639, "pref_name": "1,6,7-TRIMETHYLNAPHTHALENE", "inchikey": "JBXULKRNHAQMAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-9-5-4-6-12-7-10(2)11(3)8-13(9)12/h4-8H,1-3H3", "smiles": "Cc1cc2cccc(C)c2cc1C"}, {"compound_id": 3447068, "pref_name": "3BETA-HYDROXY-KAURENOIC ACID", "inchikey": "JALUJRPZEDFBIS-TZRZLIMKSA-N", "inchi": "InChI=1S/C22H34O3/c1-14-11-22-10-7-17-20(3,18(22)6-5-16(14)12-22)9-8-19(24)21(17,4)13-25-15(2)23/h16-19,24H,1,5-13H2,2-4H3/t16-,17+,18+,19+,20-,21+,22-/m1/s1", "smiles": "CC(=O)OC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)CC4=C"}, {"compound_id": 3232692, "pref_name": "2-(DIMETHYLAMINO)-3,5,5-TRIMETHYLCYCLOHEX-2-EN-1-ONE", "inchikey": "WEDSJFGQPPOZNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19NO/c1-8-6-11(2,3)7-9(13)10(8)12(4)5/h6-7H2,1-5H3", "smiles": "CN(C)C1=C(C)CC(C)(C)CC1=O"}, {"compound_id": 3196303, "pref_name": "1-BROMO-3-CHLOROPROPENE", "inchikey": "XSESUBJBCQPSAT-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4BrCl/c4-2-1-3-5/h1-2H,3H2", "smiles": "ClCC=CBr"}, {"compound_id": 3249312, "pref_name": "INDOXYL-\u0392-D-GLUCURONIDE", "inchikey": "KUYNOZVWCFXSNE-BYNIDDHOSA-N", "inchi": "InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1", "smiles": "OC(=O)[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O"}, {"compound_id": 3450712, "pref_name": "5-(3,4-DIMETHOXYPHENYL)-3-(P-TOLYL)-6-CARBETHOXY-2-CYCLOHEXEN-1-ONE", "inchikey": "JISOREKFVPURFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26O5/c1-5-29-24(26)23-19(17-10-11-21(27-3)22(14-17)28-4)12-18(13-20(23)25)16-8-6-15(2)7-9-16/h6-11,13-14,19,23H,5,12H2,1-4H3", "smiles": 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"InChI=1/C21H29N5O8/c1-11(2)18(21(32)24-14-5-7-15(8-6-14)26(33)34)25-20(31)13(4)23-19(30)12(3)22-16(27)9-10-17(28)29/h5-8,11-13,18H,9-10H2,1-4H3,(H,22,27)(H,23,30)(H,24,32)(H,25,31)(H,28,29)", "smiles": "O=C(O)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])C(C)C)C)C"}, {"compound_id": 3457920, "pref_name": "3-[3-PHENYL-3-(PHENYL AMINO)PROPANOYL]-2H-CHROMEN-2-ONE", "inchikey": "JOOQNLLABYGUMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19NO3/c26-22(20-15-18-11-7-8-14-23(18)28-24(20)27)16-21(17-9-3-1-4-10-17)25-19-12-5-2-6-13-19/h1-15,21,25H,16H2", "smiles": "O=C(CC(Nc1ccccc1)c2ccccc2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3250981, "pref_name": "DUOPERONE", "inchikey": "XMUZRUCADGTCPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26F4N2OS/c29-22-9-6-19(7-10-22)27(35)20-12-16-33(17-13-20)14-3-15-34-23-4-1-2-5-25(23)36-26-11-8-21(18-24(26)34)28(30,31)32/h1-2,4-11,18,20H,3,12-17H2", "smiles": "Fc1ccc(cc1)C(=O)C2CCN(CCCN3c4ccccc4Sc5ccc(cc35)C(F)(F)F)CC2"}, {"compound_id": 3218389, "pref_name": "BENZOPHENONE", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "O=C(c1ccccc1)c1ccccc1"}, {"compound_id": 3197381, "pref_name": "(S)-1,2,3,4,10,14B-HEXAHYDRO-2-METHYLPYRAZINO[2,1-A]PYRIDO[2,3-C][2]BENZAZEPINE", "inchikey": "RONZAEMNMFQXRA-MRXNPFEDSA-N", "inchi": "InChI=1/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3", "smiles": "CN1CCN2[C@H](C1)c3ccccc3Cc4cccnc24"}, {"compound_id": 3450549, "pref_name": "METHYL 2-CYCLOPROPYL-2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)ACETATE", "inchikey": "BEMTUGPRBBLGEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N4O5S/c1-4-16(5-2)13(19)17-8-14-12(15-17)23(20,21)10(9-6-7-9)11(18)22-3/h8-10H,4-7H2,1-3H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(C2CC2)C(=O)OC"}, {"compound_id": 3211015, "pref_name": "2-(A-HYDROXYBENZHYDRYL)BUTYRONITRILE", "inchikey": "ZDTPCZLGZKXXGW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H17NO/c1-2-14(13-18)17(19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,19H,2H2,1H3", "smiles": "N#CC(CC)C(O)(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3447377, "pref_name": "(+/-)-1ALPHA-(3-THIENYL)-3BETA,3ABETA-EPOXY-OCTAHYDRO-INDAN-2-ONE", "inchikey": "JXTUKNOWQUMWEC-DJIHRAIXSA-N", "inchi": "InChI=1S/C13H14O2S/c14-11-10(8-4-6-16-7-8)9-3-1-2-5-13(9)12(11)15-13/h4,6-7,9-10,12H,1-3,5H2/t9-,10-,12+,13-/m0/s1", "smiles": "O=C1[C@H]2O[C@]23CCCC[C@H]3[C@@H]1c4ccsc4"}, {"compound_id": 3450118, "pref_name": "1-BENZYL-4-(3-PROPOXYPROPOXY)BENZENE", "inchikey": "ZNCYBYUHILEHAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O2/c1-2-13-20-14-6-15-21-19-11-9-18(10-12-19)16-17-7-4-3-5-8-17/h3-5,7-12H,2,6,13-16H2,1H3", "smiles": "CCCOCCCOc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3246095, "pref_name": "DODECYL 5,5-DIBUTYL-9-OXO-10-OXA-4,6-DITHIA-5-STANNADOCOSANOATE", "inchikey": "MBSPJZOQJLVPBT-UHFFFAOYSA-L", "inchi": "InChI=1/2C15H30O2S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-13-17-15(16)12-14-18;2*1-3-4-2;/h2*18H,2-14H2,1H3;2*1,3-4H2,2H3;/q;;;;+2/p-2/rC38H76O4S2Sn/c1-5-9-13-15-17-19-21-23-25-27-31-41-37(39)29-33-43-45(35-11-7-3,36-12-8-4)44-34-30-38(40)42-32-28-26-24-22-20-18-16-14-10-6-2/h5-36H2,1-4H3", "smiles": "O=C(OCCCCCCCCCCCC)CCS[Sn](SCCC(=O)OCCCCCCCCCCCC)(CCCC)CCCC"}, {"compound_id": 3233832, "pref_name": "N-[2-[(2-CHLORO-4-NITROPHENYL)AZO]-5-[(2-CYANOETHYL)[2-(2-ETHOXYETHOXY)ETHYL]AMINO]PHENYL]ACETAMIDE", "inchikey": "KXTGCBFHJRKDQM-UHFFFAOYSA-N", "inchi": "InChI=1/C23H27ClN6O5/c1-3-34-13-14-35-12-11-29(10-4-9-25)18-5-8-22(23(16-18)26-17(2)31)28-27-21-7-6-19(30(32)33)15-20(21)24/h5-8,15-16H,3-4,10-14H2,1-2H3,(H,26,31)", "smiles": "N#CCCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C(=C1)NC(=O)C)CCOCCOCC"}, {"compound_id": 3457251, "pref_name": "4-CHLORO-2-(2-FLUORO-BENZYLSULFANYL)-6-TRIFLUOROMETHYL-BENZOTHIAZOLE", "inchikey": "ZDHWOJVLSSGRTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8ClF4NS2/c16-10-5-9(15(18,19)20)6-12-13(10)21-14(23-12)22-7-8-3-1-2-4-11(8)17/h1-6H,7H2", "smiles": "Fc1ccccc1CSc2nc3c(Cl)cc(cc3s2)C(F)(F)F"}, {"compound_id": 3233885, "pref_name": "METHANEDISULFONIC ACID", "inchikey": "OPUAWDUYWRUIIL-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4O6S2/c2-8(3,4)1-9(5,6)7/h1H2,(H,2,3,4)(H,5,6,7)", "smiles": "OS(=O)(=O)CS(=O)(=O)O"}, {"compound_id": 2319071, "pref_name": "ACEFYLLINE", "inchikey": "HCYFGRCYSCXKNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)", "smiles": "Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O"}, {"compound_id": 3259255, "pref_name": "N-CARBOXYMETHYL-N-(2-(2-HYDROXYETHOXY)ETHYL)GLYCIN", "inchikey": "KWIQAPHZTBNXCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO6/c10-2-4-15-3-1-9(5-7(11)12)6-8(13)14/h10H,1-6H2,(H,11,12)(H,13,14)", "smiles": "OCCOCCN(CC(O)=O)CC(O)=O"}, {"compound_id": 3250716, "pref_name": "[(2-HYDROXYETHYL)IMINO]DI-2,1-ETHANEDIYL DIOLEATE", "inchikey": "LKJAFAGFOFGLLS-UHFFFAOYSA-N", "inchi": "InChI=1/C42H79NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)47-39-36-43(35-38-44)37-40-48-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44H,3-16,21-40H2,1-2H3", "smiles": "O=C(OCCN(CCO)CCOC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3202200, "pref_name": "METHYL HEXYLDITHIOCARBAMATE", "inchikey": "MEWRCLWSTWTYMK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NS2/c1-3-4-5-6-7-9-8(10)11-2/h3-7H2,1-2H3,(H,9,10)", "smiles": "S=C(SC)NCCCCCC"}, {"compound_id": 3211834, "pref_name": "BIBROKATOL", "inchikey": "VTAVFIZOZUAKKE-UHFFFAOYSA-K", "smiles": "O[Bi]1Oc2c(Br)c(Br)c(Br)c(Br)c2O1"}, {"compound_id": 3206867, "pref_name": "2-(2-(2-(UNDECYLOXY)ETHOXY)ETHOXY)ETHANOL", "inchikey": "ASULYNFXTCGEAN-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCO"}, {"compound_id": 3210258, "pref_name": "N,N,N',N'-TETRAKIS(3-HYDRAZINO-3-OXOPROPYL)ETHYLENEDIAMINE", "inchikey": "PRSYGUNNFMZZES-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H32N10O4/c15-19-11(25)1-5-23(6-2-12(26)20-16)9-10-24(7-3-13(27)21-17)8-4-14(28)22-18/h1-10,15-18H2,(H,19,25)(H,20,26)(H,21,27)(H,22,28)", "smiles": "NNC(=O)CCN(CCN(CCC(=O)NN)CCC(=O)NN)CCC(=O)NN"}, {"compound_id": 3450903, "pref_name": "4-(4'-FLUOROPHENYL)-6-P-TOLYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "PEVYVQGZOJNBFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15FN2S/c1-11-2-4-12(5-3-11)15-10-16(20-17(21)19-15)13-6-8-14(18)9-7-13/h2-10,16H,1H3,(H2,19,20,21)", "smiles": "Cc1ccc(cc1)C2=CC(NC(=S)N2)c3ccc(F)cc3"}, {"compound_id": 3432785, "pref_name": "3,3'-(1,4-PHENYLENEBIS(METHYLENE))BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "XYMRWHUHMUWYFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18O6/c27-23-17-5-1-3-7-21(17)31-25(29)19(23)13-15-9-11-16(12-10-15)14-20-24(28)18-6-2-4-8-22(18)32-26(20)30/h1-12,27-28H,13-14H2", "smiles": "OC1=C(Cc2ccc(CC3=C(O)c4ccccc4OC3=O)cc2)C(=O)Oc5ccccc15"}, {"compound_id": 3205087, "pref_name": "4,4'-BIS[[4-[(2-HYDROXYETHYL)METHYLAMINO]-6-METHOXY-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONIC ACID", "inchikey": "WHWNVTZCOSXTAW-AATRIKPKSA-N", "inchi": "InChI=1/C28H34N10O10S2/c1-37(11-13-39)25-31-23(33-27(35-25)47-3)29-19-9-7-17(21(15-19)49(41,42)43)5-6-18-8-10-20(16-22(18)50(44,45)46)30-24-32-26(38(2)12-14-40)36-28(34-24)48-4/h5-10,15-16,39-40H,11-14H2,1-4H3,(H,41,42,43)(H,44,45,46)(H,29,31,33,35)(H,30,32,34,36)", "smiles": "O=S(=O)(O)C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)O)NC3=NC(=NC(=N3)N(C)CCO)OC)NC4=NC(=NC(=N4)N(C)CCO)OC"}, {"compound_id": 3194668, "pref_name": "(R)-MESOPRAM", "inchikey": "PCCPERGCFKIYIS-AWEZNQCLSA-N", "inchi": "InChI=1S/C14H19NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8H,4,7,9H2,1-3H3,(H,15,16)/t14-/m0/s1", "smiles": "CCCOc1cc([C@]2(C)CNC(=O)O2)ccc1OC"}, {"compound_id": 3430044, "pref_name": "COLUMBAMINE", "inchikey": "YYFOFDHQVIODOQ-UHFFFAOYSA-O", "inchi": "InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1", "smiles": "COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3c2cc1O"}, {"compound_id": 3211881, "pref_name": "5-(4-NITROPHENYL)-2-FURALDEHYDE", "inchikey": "RTSOJVJDKNKNFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7NO4/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H", "smiles": "[O-][N+](=O)c1ccc(cc1)c1ccc(o1)C=O"}, {"compound_id": 3199815, "pref_name": "[2-[2-ISOBUTOXYMETHYLETHOXY]METHYLETHOXY]PROPANOL", "inchikey": "RZIKXBGEZIUVEO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28O4/c1-4-13(14)17-10-6-8-15-7-5-9-16-11-12(2)3/h12-14H,4-11H2,1-3H3", "smiles": "OC(OCCCOCCCOCC(C)C)CC"}, {"compound_id": 3436972, "pref_name": "5,5-DIPHENYL-3-(2-P-TOLYLAMINO-ETHYL)-IMIDAZOLIDINE-2,4-DIONE", "inchikey": "FSAAXSPOOXCNJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O2/c1-18-12-14-21(15-13-18)25-16-17-27-22(28)24(26-23(27)29,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,25H,16-17H2,1H3,(H,26,29)", "smiles": "Cc1ccc(NCCN2C(=O)NC(C2=O)(c3ccccc3)c4ccccc4)cc1"}, {"compound_id": 2126673, "pref_name": "EZUTROMID", "inchikey": "KSGCNXAZROJSNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3", "smiles": "CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1"}, {"compound_id": 3208625, "pref_name": "1,1'-(METHYLENEBIS(2-ETHYL-4,1-PHENYLENE))BIS-1H-PYRROLE-2,5-DIONE", "inchikey": "MZXBGQAYUVYKAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N2O4/c1-3-18-14-16(5-7-20(18)26-22(28)9-10-23(26)29)13-17-6-8-21(19(4-2)15-17)27-24(30)11-12-25(27)31/h5-12,14-15H,3-4,13H2,1-2H3", "smiles": "CCc1c(ccc(Cc2cc(CC)c(cc2)N2C(=O)C=CC2=O)c1)N1C(=O)C=CC1=O"}, {"compound_id": 3229764, "pref_name": "2-(2-CHLOROETHYL)PIPERIDINIUM CHLORIDE", "inchikey": "ONZMGKDDADKPOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14ClN.ClH/c8-5-4-7-3-1-2-6-9-7;/h7,9H,1-6H2;1H", "smiles": "[Cl-].ClCCC1CCCC[NH2+]1"}, {"compound_id": 3237878, "pref_name": "HOMOCHLORCYCLIZINE", "inchikey": "WEUCDJCFJHYFRL-UHFFFAOYNA-N", "inchi": "InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3/t19-/m0/s1", "smiles": "[Cl-].C[NH+]1CCCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1"}, {"compound_id": 3231452, "pref_name": "PYRIDINE, 4-ETHYL-, 1-OXIDE", "inchikey": "VFJRXOXKSUBBMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3", "smiles": "CCc1cc[n+]([O-])cc1"}, {"compound_id": 3221802, "pref_name": "ACETALDEHYDE, HYDROXY-", "inchikey": "WGCNASOHLSPBMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2", "smiles": "OCC=O"}, {"compound_id": 3229633, "pref_name": "ETHIAZIDE", "inchikey": "VXLCNTLWWUDBSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12ClN3O4S2/c1-2-9-12-6-3-5(10)7(18(11,14)15)4-8(6)19(16,17)13-9/h3-4,9,12-13H,2H2,1H3,(H2,11,14,15)", "smiles": "CCC1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl"}, {"compound_id": 3256702, "pref_name": "CYTIDYLYL-(3',5')-GUANOSINE", "inchikey": "CTMZLDSMFCVUNX-UHFFFAOYSA-N", "inchi": "InChI=1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-12(31)13(6(3-28)37-17)39-40(34,35)36-4-7-10(29)11(30)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)", "smiles": "O=C1N=C(N)C=CN1C2OC(CO)C(OP(=O)(O)OCC3OC(N4C=NC=5C(=O)NC(=NC54)N)C(O)C3O)C2O"}, {"compound_id": 3242470, "pref_name": "2-(BROMOMETHYL)-1,4-DIFLUOROBENZENE", "inchikey": "ONWGSWNHQZYCFK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5BrF2/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2", "smiles": "FC1=CC=C(F)C(=C1)CBr"}, {"compound_id": 3256700, "pref_name": "TETRAKIS[(BUTANE-2,3-DIONE DIOXIMATO)(1-)-N,N]BIS(PYRIDINE)DICOBALT, (CO-CO), STEREOISOMER", "inchikey": "WTPHDERCPWEBOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O2/c1-3(5-7)4(2)6-8/h3-4H,1-2H3", "smiles": "[Co++].[Co++].CC(N[O-])=C(/C)N=O.CC(N[O-])=C(/C)N=O.CC(N[O-])=C(/C)N=O.CC(/N[O-])=C(C)/N=O.c1ccncc1.c2ccncc2;[Na+].CC(NO)=C(C)N=O;[Co++].CC(N[OH-])=C(/C)N=O.CC(N[OH-])=C(/C)N=O;[Na+].[Na+].CC(=N[O-])C(C)=N[O-];CC(NO)=C(/C)N=O;CC(=NO)C(C)=NO"}, {"compound_id": 3438415, "pref_name": "1-(2-OXO-2-PHENYL-ETHYL)-2-PHENYL-1H-INDOLE-3YL)METHYLENE)SEMICARBAZONE", "inchikey": "FGHMAMUUFUHROR-CVKSISIWSA-N", "inchi": "InChI=1S/C24H20N4O2/c25-24(30)27-26-15-20-19-13-7-8-14-21(19)28(23(20)18-11-5-2-6-12-18)16-22(29)17-9-3-1-4-10-17/h1-15H,16H2,(H3,25,27,30)/b26-15+", "smiles": "NC(=O)N\\N=C\\c1c(c2ccccc2)n(CC(=O)c3ccccc3)c4ccccc14"}, {"compound_id": 3198791, "pref_name": "1-(CARBOXYMETHYL)-4,5-DIHYDRO-1-(2-HYDROXYETHYL)-2-UNDECYL-1H-IMIDAZOLIUM", "inchikey": "FWIJLRSOBQIWFM-UHFFFAOYSA-O", "inchi": "InChI=1/C18H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-17-19-12-13-20(17,14-15-21)16-18(22)23/h21H,2-16H2,1H3/p+1", "smiles": "CCCCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)O"}, {"compound_id": 3243648, "pref_name": 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"InChI=1S/C9H14N2/c1-6(2)9-8(4)10-5-7(3)11-9/h5-6H,1-4H3", "smiles": "CC(C1=NC(C)=CN=C1C)C"}, {"compound_id": 3196984, "pref_name": "ANILINOBENZOTHIAZOLE", "inchikey": "QDTDFSFRIDFTCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h1-9H,(H,14,15)", "smiles": "N(C1=NC2=C(S1)C=CC=C2)C1=CC=CC=C1"}, {"compound_id": 2125678, "pref_name": "ACECLOFENAC", "inchikey": "MNIPYSSQXLZQLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)", "smiles": "O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl"}, {"compound_id": 3233183, "pref_name": "2-FLUOROBENZOTRICHLORIDE", "inchikey": "JYLVSNNSOWDQQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl3F/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H", "smiles": "Fc1ccccc1C(Cl)(Cl)Cl"}, {"compound_id": 3449249, "pref_name": "4-ACETOXY-6-FLUORO-3-METHYL-2-[1(Z)-1-NONENYL]QUINOLINE", "inchikey": "NQNLSYAUHZRROM-KHPPLWFESA-N", "inchi": "InChI=1S/C21H26FNO2/c1-4-5-6-7-8-9-10-11-19-15(2)21(25-16(3)24)18-14-17(22)12-13-20(18)23-19/h10-14H,4-9H2,1-3H3/b11-10-", "smiles": "CCCCCCC\\C=C/c1nc2ccc(F)cc2c(OC(=O)C)c1C"}, {"compound_id": 3248976, "pref_name": "METHYL HEXADECANOATE", "inchikey": "FLIACVVOZYBSBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3225199, "pref_name": "C8 ALKYLAMINO[ETHYL] SULFOSUCCINATE", "inchikey": "UHDWELIVNBTCSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25NO5S/c1-3-5-6-7-8-9-10-15-13(16)11(4-2)12(14(15)17)21(18,19)20/h11-12H,3-10H2,1-2H3,(H,18,19,20)", "smiles": "O=C1N(CCCCCCCC)C(C(C1CC)S(=O)(O)=O)=O"}, {"compound_id": 3232831, "pref_name": "N-[2-HYDROXY-4-[(METHYLSULPHONYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "SCOYNBXDYJRPSB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2O4S/c1-6(12)10-8-4-3-7(5-9(8)13)11-16(2,14)15/h3-5,11,13H,1-2H3,(H,10,12)", "smiles": "O=C(NC1=CC=C(C=C1O)NS(=O)(=O)C)C"}, {"compound_id": 3444872, "pref_name": "5-(4-IODOPHENYLSELANYL)-1-(TOLUENE-4-SULFONYL)-1H-TETRAZOLE", "inchikey": "ZSPXTVBIHZNJKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11IN4O2SSe/c1-10-2-6-12(7-3-10)22(20,21)19-14(16-17-18-19)23-13-8-4-11(15)5-9-13/h2-9H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)n2nnnc2[Se]c3ccc(I)cc3"}, {"compound_id": 2127480, "pref_name": "NANDROLONE", "inchikey": "NPAGDVCDWIYMMC-IZPLOLCNSA-N", "inchi": "InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3440116, "pref_name": "3-(2,3-DIMETHYLPHENYL)-2-(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-HYDROQUINAZOLIN-4-ONE", "inchikey": "FQJLQHOPUUKPFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H28Cl2N4O2/c1-23-10-9-17-34(24(23)2)44-36(27-12-4-7-15-31(27)40)42-33-19-18-25(22-29(33)38(44)46)20-21-43-35(26-11-3-6-14-30(26)39)41-32-16-8-5-13-28(32)37(43)45/h3-19,22H,20-21H2,1-2H3", "smiles": "Cc1cccc(N2C(=O)c3cc(CCN4C(=O)c5ccccc5N=C4c6ccccc6Cl)ccc3N=C2c7ccccc7Cl)c1C"}, {"compound_id": 3195341, "pref_name": "4-BROMOBUTAN-1-OL", "inchikey": "SIJLYRDVTMMSIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9BrO/c5-3-1-2-4-6/h6H,1-4H2", "smiles": "OCCCCBr"}, {"compound_id": 2126177, "pref_name": "CEFADROXIL", "inchikey": "BOEGTKLJZSQCCD-UEKVPHQBSA-N", "inchi": "InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1", "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1"}, {"compound_id": 2322063, "pref_name": "MEPAZINE", "inchikey": "CBHCDHNUZWWAPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3", "smiles": "CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1"}, {"compound_id": 3260187, "pref_name": "SEPRILOSE", "inchikey": "GWSUUEYOBZZHIJ-UXXRCYHCSA-N", "inchi": "InChI=1S/C16H30O6/c1-4-5-6-7-8-9-19-13-12(11(18)10-17)20-15-14(13)21-16(2,3)22-15/h11-15,17-18H,4-10H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1", "smiles": "CCCCCCCO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](O)CO"}, {"compound_id": 3436469, "pref_name": "2-{2-[4-(2-CHLOROPHENYL)PIPERAZIN-1-YL]ETHOXY}BENZAMIDE", "inchikey": "QOAPXQWAEQHJIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN3O2/c20-16-6-2-3-7-17(16)23-11-9-22(10-12-23)13-14-25-18-8-4-1-5-15(18)19(21)24/h1-8H,9-14H2,(H2,21,24)", "smiles": "NC(=O)c1ccccc1OCCN2CCN(CC2)c3ccccc3Cl"}, {"compound_id": 3444503, "pref_name": "3-(3,4-DIHYDROXYPHENYL)-N-(5-(N-PHENETHYLSULFAMOYL)NAPHTHALEN-1-YL)ACRYLAMIDE", "inchikey": "JTFAVRGMTWZSAO-FYWRMAATSA-N", "inchi": "InChI=1S/C27H24N2O5S/c30-24-14-12-20(18-25(24)31)13-15-27(32)29-23-10-4-9-22-21(23)8-5-11-26(22)35(33,34)28-17-16-19-6-2-1-3-7-19/h1-15,18,28,30-31H,16-17H2,(H,29,32)/b15-13+", "smiles": "Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)NCCc4ccccc4)cc1O"}, {"compound_id": 3444633, "pref_name": "2,2'-(9,9'-(1,3-PHENYLENE)BIS(3,3,6,6-TETRAMETHYL-1,8-DIOXO-1,2,3,4,5,6,7,8-OCTAHYDROACRIDINE-10,9(9H)-DIYL))DIBENZONITRILE", "inchikey": "NYHIESRSNLTRIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H54N4O4/c1-51(2)21-37-47(41(59)25-51)45(48-38(22-52(3,4)26-42(48)60)57(37)35-18-11-9-14-33(35)29-55)31-16-13-17-32(20-31)46-49-39(23-53(5,6)27-43(49)61)58(36-19-12-10-15-34(36)30-56)40-24-54(7,8)28-44(62)50(40)46/h9-20,45-46H,21-28H2,1-8H3", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C3=C(C2c4cccc(c4)C5C6=C(CC(C)(C)CC6=O)N(C7=C5C(=O)CC(C)(C)C7)c8ccccc8C#N)C(=O)CC(C)(C)C3)c9ccccc9C#N"}, {"compound_id": 3248485, "pref_name": "3,10-BIS[(2-AMINOPROPYL)AMINO]-6,13-DICHLORO[1,4]BENZOXAZINO[2,3-B]PHENOXAZINE-4,11-DISULFONIC ACID", "inchikey": "IOWOWOYFHYRNMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24Cl2N6O8S2/c1-9(27)7-29-13-5-3-11-19(23(13)41(33,34)35)39-21-15(25)18-22(16(26)17(21)31-11)40-20-12(32-18)4-6-14(30-8-10(2)28)24(20)42(36,37)38/h3-6,9-10,29-30H,7-8,27-28H2,1-2H3,(H,33,34,35)(H,36,37,38)", "smiles": "CC(N)CNc1ccc2N=c3c(Cl)c4Oc5c(ccc(NCC(C)N)c5S(O)(=O)=O)N=c4c(Cl)c3Oc2c1S(O)(=O)=O"}, {"compound_id": 3436490, "pref_name": "N'-(2-ETHOXYBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "WAFHBRSLNGYCQP-BOPFTXTBSA-N", "inchi": "InChI=1S/C15H15N3O2/c1-2-20-14-6-4-3-5-13(14)11-17-18-15(19)12-7-9-16-10-8-12/h3-11H,2H2,1H3,(H,18,19)/b17-11-", "smiles": "CCOc1ccccc1\\C=N/NC(=O)c2ccncc2"}, {"compound_id": 3208350, "pref_name": "CYCLOHEXANE, 5-ISOCYANATO-1-(ISOCYANATOMETHYL)-1,3,3-TRIMETHYL", "inchikey": "CXXVUOXMCZDCOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O2/c1-11(2)5-4-10(14-9-16)12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3", "smiles": "CC1(C)CCC(N=C=O)C(C)(CN=C=O)C1"}, {"compound_id": 3239727, "pref_name": "1,3,2-BENZODIOXAPHOSPHOLE, 2-CHLORO-", "inchikey": "YUJYEGDMJZHLMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClO2P/c7-10-8-5-3-1-2-4-6(5)9-10/h1-4H", "smiles": "ClP1Oc2c(O1)cccc2"}, {"compound_id": 3219325, "pref_name": "THIOBIS[TETRAPROPYLENEPHENOL]", "inchikey": "BPONHDMGHNNSMU-UHFFFAOYSA-N", "inchi": "InChI=1/C36H58O2S/c1-9-15-25(5)29(17-11-3)27(7)23-31-33(37)19-13-21-35(31)39-36-22-14-20-34(38)32(36)24-28(8)30(18-12-4)26(6)16-10-2/h13-14,19-22,25-30,37-38H,9-12,15-18,23-24H2,1-8H3", "smiles": "OC1=CC=CC(SC=2C=CC=C(O)C2CC(C)C(CCC)C(C)CCC)=C1CC(C)C(CCC)C(C)CCC"}, {"compound_id": 3458453, "pref_name": "(2S)-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)BENZYL]-2-OXOETHYL}-2-{[(4-HYDROXYPHENYL)ACETYL]AMINO}-3-PHENYLPROPANAMIDE", "inchikey": "NTTHNHWZEYYELF-JWDFLIAJSA-N", "inchi": "InChI=1S/C29H30N4O7S/c30-28(37)23(14-19-6-10-21(11-7-19)25-17-27(36)33-41(25,39)40)32-29(38)24(15-18-4-2-1-3-5-18)31-26(35)16-20-8-12-22(34)13-9-20/h1-13,23-25,34H,14-17H2,(H2,30,37)(H,31,35)(H,32,38)(H,33,36)/t23-,24-,25?/m0/s1", "smiles": "NC(=O)[C@H](Cc1ccc(cc1)C2CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccc(O)cc4"}, {"compound_id": 3440315, "pref_name": "2-FLUORO-N',N'-DIMETHYLBENZOHYDRAZIDE", "inchikey": "YWCYTSFPFHGBPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11FN2O/c1-12(2)11-9(13)7-5-3-4-6-8(7)10/h3-6H,1-2H3,(H,11,13)", "smiles": "CN(C)NC(=O)c1ccccc1F"}, {"compound_id": 3223566, "pref_name": "TRIMETHYL BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "MJHNUUNSCNRGJE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h4-6H,1-3H3", "smiles": "O=C(OC)C1=CC=C(C(=O)OC)C(=C1)C(=O)OC"}, {"compound_id": 3218235, "pref_name": "C.I. DIRECT YELLOW 4", "inchikey": "HNJRBCJUHORNHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N4O8S2/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20/h1-16,29-30H,(H,33,34,35)(H,36,37,38)/b2-1+", "smiles": "[O-]S(=O)(=O)c1c(/C=C/c2c(cc(NN=C3C=CC(=O)C=C3)cc2)S(=O)(=O)[O-])ccc(NN=C2C=CC(=O)C=C2)c1"}, {"compound_id": 3216961, "pref_name": "BENZENE, (2,2-DIETHOXYETHOXY)-", "inchikey": "IISGAJPGMKEIAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O3/c1-3-13-12(14-4-2)10-15-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3", "smiles": "CCOC(COc1ccccc1)OCC"}, {"compound_id": 3221429, "pref_name": "3,3'-[OXYBIS(ETHANE-2,1-DIYLOXY)]DIPROPAN-1-AMINE", "inchikey": "JCEZOHLWDIONSP-UHFFFAOYSA-P", "inchi": "InChI=1S/C10H24N2O3/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12/h1-12H2/p+2", "smiles": "[NH3+]CCCOCCOCCOCCC[NH3+]"}, {"compound_id": 3218927, "pref_name": "1-(3-IODO-1-ISOPROPYL-1H-PYRAZOL-4-YL)ETHANONE", "inchikey": "ALVXXWPPAVGXHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11IN2O/c1-5(2)11-4-7(6(3)12)8(9)10-11/h4-5H,1-3H3", "smiles": "CC(C)n1cc(C(C)=O)c(I)n1"}, {"compound_id": 3206631, "pref_name": "SODIUM 2-PYRIDIN-4-YLETHANESULFONATE", "inchikey": "PQPZIDMTJZAAII-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3S.Na/c9-12(10,11)6-3-7-1-4-8-5-2-7;/h1-2,4-5H,3,6H2,(H,9,10,11);", "smiles": "C1=CN=CC=C1CCS(=O)(=O)O.[Na]"}, {"compound_id": 3431443, "pref_name": "4-FLUORO-2-(7-FLUORO-2-METHYL-3-OXO-4-(PROP-2-YNYL)-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "PFNYMAVCRGETEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12F2N2O4/c1-3-7-23-15-9-14(13(22)8-16(15)28-10(2)18(23)25)24-19(26)11-5-4-6-12(21)17(11)20(24)27/h1,4-6,8-10H,7H2,2H3", "smiles": "CC1Oc2cc(F)c(cc2N(CC#C)C1=O)N3C(=O)c4cccc(F)c4C3=O"}, {"compound_id": 3232454, "pref_name": "4,4'-(OCTAHYDRO-4,7-METHANO-1H-INDENEDIYL)BIS(2,6-XYLENOL)", "inchikey": "NTNHMKQNPOAEHC-UHFFFAOYSA-N", "inchi": "InChI=1/C26H32O2/c1-13-7-19(8-14(2)25(13)27)22-12-21-17-5-6-18(11-17)23(21)24(22)20-9-15(3)26(28)16(4)10-20/h7-10,17-18,21-24,27-28H,5-6,11-12H2,1-4H3", "smiles": "CC1=CC(=CC(C)=C1O)C1CC2C3CCC(C3)C2C1C1=CC(C)=C(O)C(C)=C1"}, {"compound_id": 3427160, "pref_name": "2-BUTYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID ISOPROPYLAMIDE ", "inchikey": "IQKBOXFMQQFNBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N7O/c1-4-5-13-26-31-25-12-8-11-24(29(37)30-19(2)3)27(25)36(26)18-20-14-16-21(17-15-20)22-9-6-7-10-23(22)28-32-34-35-33-28/h6-12,14-17,19H,4-5,13,18H2,1-3H3,(H,30,37)(H,32,33,34,35)", "smiles": "CCCCc1nc2cccc(C(=O)NC(C)C)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3233363, "pref_name": "ETHOFUMESATE", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C"}, {"compound_id": 3208002, "pref_name": "[(2S,3R,5S)-3-ACETOXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL ACETATE", "inchikey": "RGVBNBFNSBMXID-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O7/c1-7-5-16(14(20)15-13(7)19)12-4-10(22-9(3)18)11(23-12)6-21-8(2)17/h5,10-12H,4,6H2,1-3H3,(H,15,19,20)", "smiles": "CC(=O)OCC1OC(CC1OC(C)=O)n1cc(C)c(=O)[nH]c1=O"}, {"compound_id": 3459803, "pref_name": "6-(4-METHOXYPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "SOUMSSIYPYBQEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O4/c1-24-14-8-4-12(5-9-14)16-10-15(18-17(21)19-16)11-2-6-13(7-3-11)20(22)23/h2-9,16H,10H2,1H3,(H,19,21)", "smiles": "COc1ccc(cc1)C2CC(=NC(=O)N2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3246517, "pref_name": "C15 ALCOHOL, PREDOMINATELY LINEAR 24 EO", "inchikey": "SBVZUEFTEMQLFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C63H128O25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-65-18-20-67-22-24-69-26-28-71-30-32-73-34-36-75-38-40-77-42-44-79-46-48-81-50-52-83-54-56-85-58-60-87-62-63-88-61-59-86-57-55-84-53-51-82-49-47-80-45-43-78-41-39-76-37-35-74-33-31-72-29-27-70-25-23-68-21-19-66-17-15-64/h64H,2-63H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3229781, "pref_name": "PYRAZINE, METHOXYMETHYL-", "inchikey": "DXLUAQMRYDUZCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O/c1-9-5-6-4-7-2-3-8-6/h2-4H,5H2,1H3", "smiles": "COCc1nccnc1"}, {"compound_id": 3197780, "pref_name": "TRISODIUM 4-[[2,4-DIHYDROXY-3-[(4-METHOXYPHENYL)AZO]-5-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "XBJZAJVUETUGDA-UHFFFAOYSA-K", "inchi": "InChI=1/C35H26N8O15S3.3Na/c1-58-23-9-6-21(7-10-23)38-42-33-34(45)28(40-37-20-4-2-19(3-5-20)36-26-11-8-22(43(47)48)14-31(26)61(55,56)57)17-29(35(33)46)41-39-27-15-24(59(49,50)51)12-18-13-25(60(52,53)54)16-30(44)32(18)27;;;/h2-17,36,44-46H,1H3,(H,49,50,51)(H,52,53,54)(H,55,56,57);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC=3C=C(N=NC=4C=C(C=C5C=C(C=C(O)C45)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=C(N=NC6=CC=C(OC)C=C6)C3O)C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3434109, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-ETHOXY-N,1,4-TRIMETHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "HYHDIQKLLBSXLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN4O3/c1-5-24-14-8-11(2)15(21(22)23)16(20(14)4)19(3)10-12-6-7-13(17)18-9-12/h6-7,9,11,14H,5,8,10H2,1-4H3", "smiles": "CCOC1CC(C)C(=C(N(C)Cc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3255131, "pref_name": "VINYLIDENE CHLORIDE-METHYL METHACRYLATE COPOLYMER", "inchikey": "TVONSGOSXKGEKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2.C2H2Cl2/c1-4(2)5(6)7-3;1-2(3)4/h1H2,2-3H3;1H2", "smiles": "ClC(Cl)=C.COC(=O)C(C)=C"}, {"compound_id": 3261429, "pref_name": "SADDAMINE", "inchikey": "ITRCDODTJDXGID-PTNGSMBKSA-N", "inchi": "InChI=1S/C14H13NO/c16-14-9-5-4-8-13(14)11-15-10-12-6-2-1-3-7-12/h1-9,11,13H,10H2/b15-11-", "smiles": "O=C1C=CC=CC1=C/NCc2ccccc2"}, {"compound_id": 3460962, "pref_name": "2-THIOPHENECARBOXALDEHYDE OXIME", "inchikey": "GASLBPLHYRZLLT-GQCTYLIASA-N", "inchi": "InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H/b6-4+", "smiles": "O\\N=C\\c1cccs1"}, {"compound_id": 3200539, "pref_name": "ROQUEFORTINE M", "inchikey": "GIYROBMIPLLHQE-OQLLNIDSSA-N", "inchi": "InChI=1S/C22H23N5O4/c1-4-21(2,3)22(14-7-5-6-8-17(14)27(31)20(22)30)10-16-19(29)25-15(18(28)26-16)9-13-11-23-12-24-13/h4-9,11-12,16,31H,1,10H2,2-3H3,(H,23,24)(H,25,29)(H,26,28)/b15-9+", "smiles": "CC(C=C)(C1(C(N(O)C2=CC=CC=C12)=O)CC3C(N/C(C(N3)=O)=C/C4=CN=CN4)=O)C"}, {"compound_id": 3213812, "pref_name": "N,N-BIS(2-AMINOETHYL(AMINOMETHYL))PHENOL", "inchikey": "HHBMAADIVDZLKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N3O/c12-5-6-13-7-8-14-9-10-1-3-11(15)4-2-10/h1-4,13-15H,5-9,12H2", "smiles": "NCCNCCNCc1ccc(O)cc1"}, {"compound_id": 3247044, "pref_name": "(-)-EPIGALLOCATECHIN, 3P-HYDROXY-GLUCURONIDE", "inchikey": "CQDATFYRGVZXLF-ZVHNUXTDSA-N", "inchi": "InChI=1S/C21H22O13/c22-7-3-9(23)8-5-11(25)18(32-12(8)4-7)6-1-10(24)14(26)13(2-6)33-21-17(29)15(27)16(28)19(34-21)20(30)31/h1-4,11,15-19,21-29H,5H2,(H,30,31)/t11-,15+,16+,17-,18-,19+,21-/m1/s1", "smiles": "c1c(cc(c(c1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)O"}, {"compound_id": 3253637, "pref_name": "1-ETHYL-1,3,3-TRIMETHYLINDAN", "inchikey": "VAGHKHBGEGOUMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20/c1-5-14(4)10-13(2,3)11-8-6-7-9-12(11)14/h6-9H,5,10H2,1-4H3", "smiles": "C=1C=CC2=C(C1)C(C)(C)CC2(C)CC"}, {"compound_id": 3241524, "pref_name": "(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YLMETHYL)[2-(2,6-DIMETHOXYPHENOXY)ETHYL]AMMONIUM CHLORIDE", "inchikey": "KAHMEWANVDFFCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H23NO5.ClH/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14;/h3-9,14,20H,10-13H2,1-2H3;1H", "smiles": "[Cl-].O(C1=CC=CC(OC)=C1OCC[NH2+]CC2OC=3C=CC=CC3OC2)C"}, {"compound_id": 3237140, "pref_name": "RPA 106681", "inchikey": "XCVWAYYMOBHADX-UHFFFAOYSA-N", "smiles": "C1=C(C(=C(C=C1C(F)(F)F)Cl)N2C(=C(C(=N2)C(=O)O)S(=O)(=O)C(F)(F)F)N)Cl"}, {"compound_id": 3432512, "pref_name": "(S)-3,6,7-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLINE", "inchikey": "RFPUTOSCASFEEO-AWEZNQCLSA-N", "inchi": "InChI=1S/C23H25NO3/c1-25-15-6-7-16-17-9-14-5-4-8-24(14)13-21(17)20-12-23(27-3)22(26-2)11-19(20)18(16)10-15/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m0/s1", "smiles": "COc1ccc2c3C[C@@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3434270, "pref_name": "2-(3-ETHYL-1-METHYL-1H-PYRAZOL-5-YL)-4-(4-(PENTYLOXY)PHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "BVXSEXBAZVYFHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O2/c1-4-6-7-12-24-17-10-8-15(9-11-17)18-14-25-20(21-18)19-13-16(5-2)22-23(19)3/h8-11,13,18H,4-7,12,14H2,1-3H3", "smiles": "CCCCCOc1ccc(cc1)C2COC(=N2)c3cc(CC)nn3C"}, {"compound_id": 3441763, "pref_name": "AMINO(2,3-DIMETHOXYPHENYL)METHYLPHOSPHONIC ACID", "inchikey": "PZPWBGMCUWMVOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14NO5P/c1-14-7-5-3-4-6(8(7)15-2)9(10)16(11,12)13/h3-5,9H,10H2,1-2H3,(H2,11,12,13)", "smiles": "COc1cccc(C(N)P(=O)(O)O)c1OC"}, {"compound_id": 3239882, "pref_name": "1,4-PIPERAZINEDIETHANAMINE, N-(2-AMINOETHYL)-", "inchikey": "CXNQJNPKMZRHBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H25N5/c11-1-3-13-4-6-15-9-7-14(5-2-12)8-10-15/h13H,1-12H2", "smiles": "NCCNCCN1CCN(CCN)CC1"}, {"compound_id": 3204241, "pref_name": "TANNIC ACID", "inchikey": "LRBQNJMCXXYXIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2", "smiles": "Oc1cc(cc(O)c1O)C(=O)Oc2cc(cc(O)c2O)C(=O)OCC3OC(OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)C(OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(O)c7)c6)C(OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)c9)c8)C3OC(=O)c%10cc(O)c(O)c(OC(=O)c%11cc(O)c(O)c(O)c%11)c%10"}, {"compound_id": 3431554, "pref_name": "RAC-3-METHYL 5-PENTYL 2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE ", "inchikey": "GBUPAHJHIJULEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O6/c1-5-6-7-11-29-21(25)18-14(3)22-13(2)17(20(24)28-4)19(18)15-9-8-10-16(12-15)23(26)27/h8-10,12,19,22H,5-7,11H2,1-4H3", "smiles": "CCCCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C"}, {"compound_id": 3428111, "pref_name": "2-{4-[(S)-2-TERT-BUTOXYCARBONYLAMINO-3-(4-CARBOXYMETHOXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER ", "inchikey": "IKOXRHVKSOJWLA-FQEVSTJZSA-N", "inchi": "InChI=1S/C28H36N2O10/c1-28(2,3)40-27(36)30-20(16-18-10-12-19(13-11-18)39-17-23(32)33)25(34)29-14-5-6-15-38-22-9-7-8-21(31)24(22)26(35)37-4/h7-13,20,31H,5-6,14-17H2,1-4H3,(H,29,34)(H,30,36)(H,32,33)/t20-/m0/s1", "smiles": "COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)OC(C)(C)C"}, {"compound_id": 3199831, "pref_name": "ACTINOMYCIN C3", "inchikey": "XLGPRYUFOGVPMM-WUXANXDBSA-N", "inchi": "InChI=1S/C64H90N12O16/c1-17-31(7)44-61(86)75-25-19-21-38(75)59(84)71(13)27-40(77)73(15)50(29(3)4)63(88)90-35(11)46(57(82)67-44)69-55(80)37-24-23-33(9)53-48(37)66-49-42(43(65)52(79)34(10)54(49)92-53)56(81)70-47-36(12)91-64(89)51(30(5)6)74(16)41(78)28-72(14)60(85)39-22-20-26-76(39)62(87)45(32(8)18-2)68-58(47)83/h23-24,29-32,35-36,38-39,44-47,50-51H,17-22,25-28,65H2,1-16H3,(H,67,82)(H,68,83)(H,69,80)(H,70,81)/t31-,32-,35+,36+,38-,39-,44+,45+,46-,47-,50-,51-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c3ccc(c4c3nc-5c(c(c(=O)c(c5o4)C)N)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)[C@@H](C)CC)C)C)C(C)C)C)C)C)C(C)C)C)C"}, {"compound_id": 3231459, "pref_name": "EU-1085", "inchikey": "JIGAQXOHSFIRIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O4/c1-23-17-6-5-13(9-18(17)24-2)12-22-15-7-8-21-16-11-20(26-4)19(25-3)10-14(15)16/h5-12H,1-4H3", "smiles": "COc1ccc(C=Nc2ccnc3cc(OC)c(OC)cc23)cc1OC"}, {"compound_id": 3203864, "pref_name": "2-BUTENOIC ANHYDRIDE", "inchikey": "VJDDQSBNUHLBTD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H,1-2H3", "smiles": "O=C(OC(=O)C=CC)C=CC"}, {"compound_id": 3439785, "pref_name": "N'-(4-BROMOBENZYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "GQQRIQOPVCGKHB-LZYBPNLTSA-N", "inchi": "InChI=1S/C14H15BrN4O2/c1-10-2-7-14(21)19(18-10)9-13(20)17-16-8-11-3-5-12(15)6-4-11/h3-6,8H,2,7,9H2,1H3,(H,17,20)/b16-8+", "smiles": "CC1=NN(CC(=O)N\\N=C\\c2ccc(Br)cc2)C(=O)CC1"}, {"compound_id": 3261486, "pref_name": "(2,2-DIMETHYL-8-OXO-3,4-DIHYDROPYRANO[3,2-G]CHROMEN-3-YL) 2,3-DIMETHYLOXIRANE-2-CARBOXYLATE", "inchikey": "VYFAOJIJWKADAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O6/c1-10-19(4,24-10)17(21)23-15-8-12-7-11-5-6-16(20)22-13(11)9-14(12)25-18(15,2)3/h5-7,9-10,15H,8H2,1-4H3", "smiles": "CC1C(C)(C(=O)OC2Cc3cc4ccc(=O)oc4cc3OC2(C)C)O1"}, {"compound_id": 3202949, "pref_name": "3-BROMO-5-(CHLOROSULFONYL)-2-FLUOROBENZOIC ACID", "inchikey": "WYNZNIDXBOFKDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3BrClFO4S/c8-5-2-3(15(9,13)14)1-4(6(5)10)7(11)12/h1-2H,(H,11,12)", "smiles": "OC(=O)C1=C(F)C(Br)=CC(=C1)S(Cl)(=O)=O"}, {"compound_id": 3440118, "pref_name": "3-(4-BROMOPHENYL)-2-(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-HYDROQUINAZOLIN-4-ONE", "inchikey": "UJPZPVLDHGYVSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H23BrCl2N4O2/c37-23-14-16-24(17-15-23)43-34(26-8-2-5-11-30(26)39)41-32-18-13-22(21-28(32)36(43)45)19-20-42-33(25-7-1-4-10-29(25)38)40-31-12-6-3-9-27(31)35(42)44/h1-18,21H,19-20H2", "smiles": "Clc1ccccc1C2=Nc3ccccc3C(=O)N2CCc4ccc5N=C(N(C(=O)c5c4)c6ccc(Br)cc6)c7ccccc7Cl"}, {"compound_id": 3432772, "pref_name": "SID511743 ", "inchikey": "NIGOYNDAWKIPBD-OEAKJJBVSA-N", "inchi": "InChI=1S/C21H15ClN4O/c22-16-12-10-15(11-13-16)14-23-25-21-24-19-9-5-4-8-18(19)20(27)26(21)17-6-2-1-3-7-17/h1-14H,(H,24,25)/b23-14+", "smiles": "Clc1ccc(\\C=N\\NC2=Nc3ccccc3C(=O)N2c4ccccc4)cc1"}, {"compound_id": 3452651, "pref_name": "5-((R)-1-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YLTHIO)-1-OXOPROPAN-2-YLAMINO)-5-OXOPENTANOIC ACID", "inchikey": "SFKWXWUCAQJVPW-DLBZAZTESA-N", "inchi": "InChI=1S/C23H27NO4S/c1-16(29-23(28)17(2)24-21(25)9-6-10-22(26)27)15-18-11-13-20(14-12-18)19-7-4-3-5-8-19/h3-5,7-8,11-14,16-17H,6,9-10,15H2,1-2H3,(H,24,25)(H,26,27)/t16-,17+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)CCCC(=O)O"}, {"compound_id": 3201111, "pref_name": "1,3-DIIODO-2-PROPANOL", "inchikey": "DNKPFCQEGBJJTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6I2O/c4-1-3(6)2-5/h3,6H,1-2H2", "smiles": "OC(CI)CI"}, {"compound_id": 3240594, "pref_name": "1,2:7,8-DIEPOXYOCTANE", "inchikey": "LFKLPJRVSHJZPL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2", "smiles": "O1CC1CCCCC2OC2"}, {"compound_id": 3205166, "pref_name": "BENZOIC ACID, 2-(2-HYDROXY-4-METHOXYBENZOYL)-", "inchikey": "JLZIIHMTTRXXIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O5/c1-20-9-6-7-12(13(16)8-9)14(17)10-4-2-3-5-11(10)15(18)19/h2-8,16H,1H3,(H,18,19)", "smiles": "COc1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1"}, {"compound_id": 3242534, "pref_name": "2,4-IMIDAZOLIDINEDIONE, BROMOCHLORO-5-ETHYL-5-METHYL-", "inchikey": "KSCABRBCUQVNLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8BrClN2O2/c1-3-6(2)4(11)9(8)5(12)10(6)7/h3H2,1-2H3", "smiles": "CCC1(C)N(Br)C(=O)N(Cl)C1=O"}, {"compound_id": 3237008, "pref_name": "BIS(CHLOROMETHYL) ETHER", "inchikey": "HRQGCQVOJVTVLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2", "smiles": "ClCOCCl"}, {"compound_id": 3250377, "pref_name": "TERT-BUTYL CEFTAZIDIME", "inchikey": "KRTGQDGIPNXUGP-ZLQBWVSZSA-N", "inchi": "InChI=1S/C26H30N6O7S2/c1-25(2,3)38-23(37)26(4,5)39-30-16(15-13-41-24(27)28-15)19(33)29-17-20(34)32-18(22(35)36)14(12-40-21(17)32)11-31-9-7-6-8-10-31/h6-10,13,17,21H,11-12H2,1-5H3,(H3-,27,28,29,33,35,36)/p+1/b30-16-/t17-,21-/m1/s1", "smiles": "CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]1ccccc1)c1csc(N)n1"}, {"compound_id": 3196367, "pref_name": "1,2-DIBROMOBUTANE", "inchikey": "CZWSZZHGSNZRMW-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Br2/c1-2-4(6)3-5/h4H,2-3H2,1H3", "smiles": "BrCC(Br)CC"}, {"compound_id": 3250594, "pref_name": "9,17-DIBROMO-11\u00df,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "ONLDLCRQNRBPRP-RPRRAYFGSA-N", "inchi": "InChI=1/C24H30Br2O5/c1-13-9-18-17-6-5-15-10-16(28)7-8-21(15,3)24(17,26)19(29)11-22(18,4)23(13,25)20(30)12-31-14(2)27/h7-8,10,13,17-19,29H,5-6,9,11-12H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(Br)(C(=O)COC(=O)C)C4(C)CC(O)C32Br)C"}, {"compound_id": 3434531, "pref_name": "(E/Z)-2-(CYCLOHEXYLCARBAMOYL)-5-CHLORO-N'-((5-METHYLFURAN-2-YL)METHYLENE)BENZOHYDRAZIDE", "inchikey": "TYTNUNFSLXNMEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O3/c1-13-7-9-16(27-13)12-22-24-20(26)18-11-14(21)8-10-17(18)19(25)23-15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,23,25)(H,24,26)", "smiles": "Cc1oc(\\C=N\\NC(=O)c2cc(Cl)ccc2C(=O)NC3CCCCC3)cc1"}, {"compound_id": 3261616, "pref_name": "BENZONITRILE, 2-AMINO-3,5-DINITRO-", "inchikey": "RIYSFSQPHCAGLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N4O4/c8-3-4-1-5(10(12)13)2-6(7(4)9)11(14)15/h1-2H,9H2", "smiles": "Nc1c(cc(cc1C#N)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3219424, "pref_name": "4-(PHENYLAZO)-7-SULPHONATONAPHTHALENE-1-DIAZONIUM", "inchikey": "FKVOUMZTLHPWBA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H10N4O3S/c17-18-15-8-9-16(20-19-11-4-2-1-3-5-11)13-7-6-12(10-14(13)15)24(21,22)23/h1-10H", "smiles": "N#[N+]C1=CC=C(N=NC=2C=CC=CC2)C=3C=CC(=CC13)S(=O)(=O)[O-]"}, {"compound_id": 3435919, "pref_name": "N-((3-(PHENOXYMETHYL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOL-6-YL)METHYL)BENZAMIDE", "inchikey": "MOAWLEJREKGNDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5O2S/c24-17(13-7-3-1-4-8-13)19-11-16-22-23-15(20-21-18(23)26-16)12-25-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,24)", "smiles": "O=C(NCc1nn2c(COc3ccccc3)nnc2s1)c4ccccc4"}, {"compound_id": 3427801, "pref_name": "2,6-DIMETHYL-4-(4-NITRO-PHENYL)-1,4-DIHYDRO-PYRIDINE-3,5-DICARBOXYLIC ACID 3-DIMETHYLAMIDE 5-{[3-(4,4-DIPHENYL-PIPERIDIN-1-YL)-PROPYL]-AMIDE} ", "inchikey": "SNLNBLRAKFOCGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H43N5O4/c1-26-32(34(28-16-18-31(19-17-28)42(45)46)33(27(2)39-26)36(44)40(3)4)35(43)38-22-11-23-41-24-20-37(21-25-41,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-19,34,39H,11,20-25H2,1-4H3,(H,38,43)", "smiles": "CN(C)C(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C"}, {"compound_id": 3235769, "pref_name": "2,6-DICHLOROBENZOXAZOLE", "inchikey": "LVVQTPZQNHQLOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NO/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H", "smiles": "Clc1nc2ccc(Cl)cc2o1"}, {"compound_id": 3252337, "pref_name": "6,6'-THIOBIS[4-CHLORO-O-CRESOL]", "inchikey": "DFLQADJJFCUSAX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12Cl2O2S/c1-7-3-9(15)5-11(13(7)17)19-12-6-10(16)4-8(2)14(12)18/h3-6,17-18H,1-2H3", "smiles": "ClC=1C=C(SC2=CC(Cl)=CC(=C2O)C)C(O)=C(C1)C"}, {"compound_id": 3196228, "pref_name": "3,3,4,4,5,5,6,6,6-NONAFLUOROHEXYL DIHYDROGEN PHOSPHATE", "inchikey": "BBLFCNLVILKUEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6F9O4P/c7-3(8,1-2-19-20(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H2,16,17,18)", "smiles": "O=P(O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3440415, "pref_name": "(E)-METHYL 2-(2-((2-((E)-3-(4-BROMOPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "QSFKWEXJDSHVDZ-POKWAZPYSA-N", "inchi": "InChI=1S/C27H23BrO5/c1-31-18-24(27(30)32-2)22-8-4-3-7-20(22)17-33-26-10-6-5-9-23(26)25(29)16-13-19-11-14-21(28)15-12-19/h3-16,18H,17H2,1-2H3/b16-13+,24-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccccc2C(=O)\\C=C\\c3ccc(Br)cc3"}, {"compound_id": 3246281, "pref_name": "PENTYL ACETATE", "inchikey": "PGMYKACGEOXYJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3", "smiles": "CCCCCOC(C)=O"}, {"compound_id": 3195123, "pref_name": "D-GLUCITOL 3-(BROMOACETATE)", "inchikey": "OSBOGWJBMWVGFO-IXROVEORSA-N", "inchi": "InChI=1S/C8H15BrO7/c9-1-6(14)16-8(5(13)3-11)7(15)4(12)2-10/h4-5,7-8,10-13,15H,1-3H2/t4-,5+,7-,8+/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@@H](OC(=O)CBr)[C@@H](O)CO"}, {"compound_id": 3215117, "pref_name": "BENZYLFENTANYL", "inchikey": "POQDXIFVWVZVML-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3", "smiles": "CCC(=O)N(C1CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=C3"}, {"compound_id": 3233816, "pref_name": "2-(2,4,4-TRIMETHYLPENTYL)-1,3-DIOXOLANE", "inchikey": "AUTULYGUYGPRMN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-9(8-11(2,3)4)7-10-12-5-6-13-10/h9-10H,5-8H2,1-4H3", "smiles": "O1CCOC1CC(C)CC(C)(C)C"}, {"compound_id": 3453272, "pref_name": "N,N-DIMETHYL-1,3-DITHIAN-5-AMINE", "inchikey": "WIHCFIALDSKTTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NS2/c1-7(2)6-3-8-5-9-4-6/h6H,3-5H2,1-2H3", "smiles": "CN(C)C1CSCSC1"}, {"compound_id": 3433625, "pref_name": "(22R,25R)-SPIROSOL-5-EN-3BETA-YL O-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-BETA-D-GLUCOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSIDE", "inchikey": "KNLOWJPFLKGYGQ-YIKYYZBWSA-N", "inchi": "InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(53)33(51)31(49)21(3)56-40)37(55)38(29(18-48)59-42)60-41-36(54)34(52)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O"}, {"compound_id": 3440396, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(BENZO[D][1,3]DIOXOL-5-YL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "AAYUDYXQXQETLH-CITREUMJSA-N", "inchi": "InChI=1S/C28H24O7/c1-31-17-24(28(30)32-2)23-6-4-3-5-21(23)16-33-22-11-9-20(10-12-22)25(29)13-7-19-8-14-26-27(15-19)35-18-34-26/h3-15,17H,16,18H2,1-2H3/b13-7+,24-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3ccc4OCOc4c3"}, {"compound_id": 3242944, "pref_name": "PINNATOXIN B, C", "inchikey": "HSMXADLEHIWNJP-FAJFETRWSA-N", "inchi": "InChI=1S/C42H64N2O9/c1-24-8-6-10-32-39(20-25(2)27(4)23-44-32)15-11-28(33(43)37(46)47)19-31(39)35-36-34(45)26(3)21-41(51-35,52-36)22-30-9-7-13-40(49-30)16-17-42(53-40)38(5,48)14-12-29(18-24)50-42/h19,25-27,29-31,33-36,45,48H,1,6-18,20-23,43H2,2-5H3,(H,46,47)/t25-,26+,27-,29-,30+,31+,33-,34+,35-,36+,38+,39+,40+,41+,42+/m0/s1", "smiles": "C[C@H]1C[C@]23CCC(=C[C@@H]2[C@H]4[C@H]5[C@@H]([C@@H](C[C@@](O4)(O5)C[C@H]6CCC[C@]7(O6)CC[C@@]8(O7)[C@](CC[C@H](O8)CC(=C)CCCC3=NC[C@@H]1C)(C)O)C)O)[C@@H](C(=O)O)N"}, {"compound_id": 3230071, "pref_name": "BENZOIC ACID, 4-(2-CARBOXYETHENYL)-, 1-METHYL ESTER", "inchikey": "PVHMYONDAPXJSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O4/c1-15-11(14)9-5-2-8(3-6-9)4-7-10(12)13/h2-7H,1H3,(H,12,13)/b7-4+", "smiles": "COC(=O)c1ccc(/C=C/C(=O)[O-])cc1"}, {"compound_id": 3251629, "pref_name": "TRIETHYLSILYL TRIFLUOROMETHANESULPHONATE", "inchikey": "STMPXDBGVJZCEX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15F3O3SSi/c1-4-15(5-2,6-3)13-14(11,12)7(8,9)10/h4-6H2,1-3H3", "smiles": "O=S(=O)(O[Si](CC)(CC)CC)C(F)(F)F"}, {"compound_id": 3227130, "pref_name": "N-[(7S,7BS,10AR)-5,6,7,7B,8,10A-HEXAHYDRO-1,2,3,9-TETRAMETHOXY-8-OXOBENZO[A]CYCLOPENTA[3,4]CYCLOBUTA[1,2-C]CYCLOHEPTEN-7-YL]ACETAMIDE", "inchikey": "VKPVZFOUXUQJMW-LXIYXOSZSA-N", "inchi": "InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13-,18-/m0/s1", "smiles": "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@@H]4[C@H]3C=C(C4=O)OC)OC)OC)OC"}, {"compound_id": 3241345, "pref_name": "3,3'-DIMETHYLBENZIDINE", "inchikey": "NUIURNJTPRWVAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3", "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N"}, {"compound_id": 3258778, "pref_name": "JASMONE", "inchikey": "XMLSXPIVAXONDL-PLNGDYQASA-N", "inchi": "InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-", "smiles": "CCC=C/CC1=C(C)CCC1=O"}, {"compound_id": 3252594, "pref_name": "CLAZEPAM", "inchikey": "PLRHQQPBNXIHAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O2/c22-17-8-9-19-18(12-17)21(16-4-2-1-3-5-16)23-13-20(25)24(19)10-11-26-14-15-6-7-15/h1-5,8-9,12,15H,6-7,10-11,13-14H2", "smiles": "Clc1ccc2N(CCOCC3CC3)C(=O)CN=C(c4ccccc4)c2c1"}, {"compound_id": 3209907, "pref_name": "4-CHLORO-2-(2,6-DICHLOROPHENOXY)BENZOTHIAZOLE", "inchikey": "AWYLGYOINMTQQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl3NOS/c14-7-3-2-6-10-11(7)17-13(19-10)18-12-8(15)4-1-5-9(12)16/h1-6H", "smiles": "Clc1cccc2c1nc(Oc1c(Cl)cccc1Cl)s2"}, {"compound_id": 3211592, "pref_name": "N-METHYL-1-(10H-PHENOTHIAZIN-10-YL)PROPAN-2-AMINE", "inchikey": "IJOZCCILCJIHOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2S/c1-12(17-2)11-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-10,12,17H,11H2,1-2H3", "smiles": "CC(CN1c2ccccc2Sc2ccccc12)NC"}, {"compound_id": 3199189, "pref_name": "8,8-DIETHOXY-2,6-DIMETHYLOCTAN-2-OL", "inchikey": "XOJDKWNFMFCXNE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3", "smiles": "OC(C)(C)CCCC(C)CC(OCC)OCC"}, {"compound_id": 3193445, "pref_name": "5,10,15,20-TETRAOXATETRACOSANE-1,24-DIOL", "inchikey": "PRXLONJYBZDUFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O6/c21-11-1-3-13-23-15-5-7-17-25-19-9-10-20-26-18-8-6-16-24-14-4-2-12-22/h21-22H,1-20H2", "smiles": "C(CCOCCCCOCCCCOCCCCOCCCCO)CO"}, {"compound_id": 3426608, "pref_name": "LINOLENIC ACID", "inchikey": "DTOSIQBPPRVQHS-PDBXOOCHSA-N", "inchi": "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-", "smiles": "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)O"}, {"compound_id": 3230389, "pref_name": "NIFURIMIDE", "inchikey": "BJUPUKIYTMVLCW-ONNFQVAWSA-N", "inchi": "InChI=1S/C9H10N4O4/c1-6-5-12(9(14)11-6)10-4-7-2-3-8(17-7)13(15)16/h2-4,6H,5H2,1H3,(H,11,14)/b10-4+", "smiles": "CC1CN(N=Cc2oc(cc2)[N+]([O-])=O)C(=O)N1"}, {"compound_id": 3223455, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(2-BROMO-4,6-DIMETHYLPHENYL)AMINO]-", "inchikey": "FKLIVBYKZWBUHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24Br2N2O2/c1-15-11-17(3)27(21(31)13-15)33-23-9-10-24(34-28-18(4)12-16(2)14-22(28)32)26-25(23)29(35)19-7-5-6-8-20(19)30(26)36/h5-14,33-34H,1-4H3", "smiles": "Cc1cc(Br)c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3c(C)cc(C)cc3Br)cc2)c(C)c1"}, {"compound_id": 3459764, "pref_name": "N-BENZYL-1-PHENYL-3-(THIOPHEN-3-YL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "YWGGOMUJDWPFOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3OS/c25-21(22-13-16-7-3-1-4-8-16)19-14-24(18-9-5-2-6-10-18)23-20(19)17-11-12-26-15-17/h1-12,14-15H,13H2,(H,22,25)", "smiles": "O=C(NCc1ccccc1)c2cn(nc2c3ccsc3)c4ccccc4"}, {"compound_id": 3214281, "pref_name": "3-ETHOXYPROPIONIC ACID", "inchikey": "JRXXEXVXTFEBIY-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O3/c1-2-8-4-3-5(6)7/h2-4H2,1H3,(H,6,7)", "smiles": "O=C(O)CCOCC"}, {"compound_id": 3244194, "pref_name": "2-NITROPHENYLPROPIOLIC ACID", "inchikey": "KVOGJHABINNFCY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H5NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,(H,11,12)", "smiles": "O=C(O)C#CC=1C=CC=CC1[N+](=O)[O-]"}, {"compound_id": 3237725, "pref_name": "COCAINE,\u00c2\u00a0HYDROXY", "inchikey": "IQXBUEUAOWARGT-QZMFJGEPSA-N", "inchi": "InChI=1S/C17H21NO5/c1-18-11-6-7-13(18)15(17(21)22-2)14(9-11)23-16(20)10-4-3-5-12(19)8-10/h3-5,8,11,13-15,19H,6-7,9H2,1-2H3/t11?,13-,14?,15?/m1/s1", "smiles": "COC(=O)C1[C@H]2CCC(CC1OC(=O)c1cccc(O)c1)N2C"}, {"compound_id": 3432343, "pref_name": "1-ACETYL-5-(4-METHOXYPHENYL)-3-(3-NITROPHENYL)-4,5-DIHYDRO-(1H)-PYRAZOLE ", "inchikey": "UHJRNFKLYYMVAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O4/c1-12(22)20-18(13-6-8-16(25-2)9-7-13)11-17(19-20)14-4-3-5-15(10-14)21(23)24/h3-10,18H,11H2,1-2H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)C)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3460525, "pref_name": "N-(2-FLUOROPHENYL)-2-[(2-OXO-3-(4-METHYLPHENYL)-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "DHOZMIUOOWOWJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18FN5O2S/c1-15-10-12-16(13-11-15)22-24(33)29-23-17-6-2-4-8-19(17)28-25(31(23)30-22)34-14-21(32)27-20-9-5-3-7-18(20)26/h2-13H,14H2,1H3,(H,27,32)", "smiles": "Cc1ccc(cc1)C2=NN3C(=Nc4ccccc4C3=NC2=O)SCC(=O)Nc5ccccc5F"}, {"compound_id": 3240333, "pref_name": "5'-O-[BIS(4-METHOXYPHENYL)BENZYL]-2'-DEOXYURIDINE", "inchikey": "BYGKUWPLEGHFKX-UHFFFAOYSA-N", "inchi": "InChI=1/C30H30N2O7/c1-36-23-12-8-21(9-13-23)30(20-6-4-3-5-7-20,22-10-14-24(37-2)15-11-22)38-19-26-25(33)18-28(39-26)32-17-16-27(34)31-29(32)35/h3-17,25-26,28,33H,18-19H2,1-2H3,(H,31,34,35)", "smiles": "O=C1C=CN(C(=O)N1)C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O)C2"}, {"compound_id": 3241823, "pref_name": "1,2-BIS[4-[4-{4-(4-SULFOPHENYLAZO)-2-SULFOPHENYLAZO}-2-UREIDO-PHENYL-AMINO]-6-FLUORO-1,3,5-TRIAZIN-2-YLAMINO]PROPANE", "inchikey": "NSJXXRKYSQMCAN-HQMKHLFISA-N", "inchi": "InChI=1S/C47H40F2N22O14S4/c1-23(53-45-59-41(49)61-47(63-45)57-33-15-7-27(19-37(33)55-43(51)73)69-71-35-17-9-29(21-39(35)89(83,84)85)67-65-25-4-12-31(13-5-25)87(77,78)79)22-52-44-58-40(48)60-46(62-44)56-32-14-6-26(18-36(32)54-42(50)72)68-70-34-16-8-28(20-38(34)88(80,81)82)66-64-24-2-10-30(11-3-24)86(74,75)76/h2-21,23H,22H2,1H3,(H3,50,54,72)(H3,51,55,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H2,52,56,58,60,62)(H2,53,57,59,61,63)/b66-64+,67-65+,70-68+,71-69+", "smiles": "CC(CNc1nc(F)nc(Nc2ccc(cc2NC(N)=O)N=Nc2ccc(cc2S(O)(=O)=O)N=Nc2ccc(cc2)S(O)(=O)=O)n1)Nc1nc(F)nc(Nc2ccc(cc2NC(N)=O)N=Nc2ccc(cc2S(O)(=O)=O)N=Nc2ccc(cc2)S(O)(=O)=O)n1"}, {"compound_id": 3440334, "pref_name": "(E)-METHYL 2-(2-((2-(1-ACETYL-5-(3,4-DIMETHYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "WTUHWLIILKLUHB-ZXVVBBHZSA-N", "inchi": "InChI=1S/C31H32N2O5/c1-20-14-15-23(16-21(20)2)29-17-28(32-33(29)22(3)34)26-12-8-9-13-30(26)38-18-24-10-6-7-11-25(24)27(19-36-4)31(35)37-5/h6-16,19,29H,17-18H2,1-5H3/b27-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccccc2C3=NN(C(C3)c4ccc(C)c(C)c4)C(=O)C"}, {"compound_id": 3233730, "pref_name": "4-PYRIDINECARBOXYLIC ACID, HYDRAZIDE, HYDRAZONE WITH O-2-DEOXY-2-(METHYLAMINO)-A-L-GLUCOPYRANOSYL-(1?2)-O-5-DEOXY-3-C-FORMYL-A-L-LYXOFURANOSYL-(1?4)-N,N'-BIS(AMINOIMINOMETHYL)-D-STREPTAMINE SULFATE (2:3) (SALT)", "inchikey": "HMFQVNSGOYGSPO-DFFANQFKSA-N", "inchi": "InChI=1S/C27H44N10O12/c1-9-27(45,8-34-37-22(44)10-3-5-33-6-4-10)21(49-23-14(32-2)18(42)15(39)11(7-38)47-23)24(46-9)48-20-13(36-26(30)31)16(40)12(35-25(28)29)17(41)19(20)43/h3-6,9,11-21,23-24,32,38-43,45H,7-8H2,1-2H3,(H4,28,29,35)(H4,30,31,36)/b37-34+/t9-,11-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,23-,24-,27+/m1/s1", "smiles": "CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@H](O[C@H](C)[C@@]2(O)/C=N/NC(=O)c3ccncc3)O[C@H]4[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]4N=C(N)N.O[S](O)(=O)=O"}, {"compound_id": 3252025, "pref_name": "BROCLEPRIDE", "inchikey": "OVUIZYRVFCENSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23BrClN3O2/c1-27-19-11-18(23)17(21)10-16(19)20(26)24-15-6-8-25(9-7-15)12-13-2-4-14(22)5-3-13/h2-5,10-11,15H,6-9,12,23H2,1H3,(H,24,26)", "smiles": "COc1cc(N)c(Br)cc1C(=O)NC2CCN(CC2)Cc3ccc(Cl)cc3"}, {"compound_id": 3259540, "pref_name": "D-GLUCITOL 1,3-BIS(BROMOACETATE)", "inchikey": "NCROLHPKBLFQFE-MLTZYSBQSA-N", "inchi": "InChI=1S/C10H16Br2O8/c11-1-7(16)19-4-6(15)10(20-8(17)2-12)9(18)5(14)3-13/h5-6,9-10,13-15,18H,1-4H2/t5-,6+,9-,10-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](OC(=O)CBr)[C@@H](O)COC(=O)CBr"}, {"compound_id": 3445203, "pref_name": "3-(PYRIDIN-3-YL)PROPYL 1-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "SIFGGZSMLIDCCD-UHFFFAOYSA-N", "inchi": 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"CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C"}, {"compound_id": 3254080, "pref_name": "1-HEXADECANAMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-, INNER SALT", "inchikey": "TYIOVYZMKITKRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20(22)23/h4-19H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CC([O-])=O"}, {"compound_id": 3232475, "pref_name": "SULFOAILDENAFIL", "inchikey": "SCLUKEPFXXPARW-GASCZTMLSA-N", "inchi": "InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+", "smiles": "CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CC(NC(C4)C)C)OCC)C"}, {"compound_id": 3437550, "pref_name": 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"[ASP3,DHB7]MC-LY", "inchikey": "OSIYJQIKKULRMP-MNXMRTDASA-N", "inchi": "InChI=1S/C51H69N7O13/c1-9-36-47(64)52-32(7)46(63)57-39(23-28(2)3)48(65)58-41(51(69)70)27-44(61)54-40(25-34-16-18-35(59)19-17-34)49(66)55-37(31(6)45(62)56-38(50(67)68)21-22-43(60)53-36)20-15-29(4)24-30(5)42(71-8)26-33-13-11-10-12-14-33/h9-20,24,28,30-32,37-42,59H,21-23,25-27H2,1-8H3,(H,52,64)(H,53,60)(H,54,61)(H,55,66)(H,56,62)(H,57,63)(H,58,65)(H,67,68)(H,69,70)/b20-15+,29-24+,36-9?/t30-,31-,32+,37-,38+,39-,40-,41+,42-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=CC)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3204780, "pref_name": "FLORIDANINE", "inchikey": "MPJBVZKNLCGQHF-UUASQNMZNA-N", "inchi": "InChI=1/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-", "smiles": "C[C@@H]1CC(C(=O)O[C@@H]2CCN(C/C=C(C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)O)O"}, {"compound_id": 3257707, "pref_name": "PULEGONE", "inchikey": "NZGWDASTMWDZIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3", "smiles": "C[C@@H]1CCC(=C(C)C)C(=O)C1"}, {"compound_id": 3439383, "pref_name": "1-((DIMETHYL AMINO)METHYL)-3,5,5-TRIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "PJDATIGPMNISKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O2/c1-25(2)18-26-23(29)27(21-16-10-5-11-17-21)22(28)24(26,19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17H,18H2,1-2H3", "smiles": "CN(C)CN1C(=O)N(C(=O)C1(c2ccccc2)c3ccccc3)c4ccccc4"}, {"compound_id": 3221463, "pref_name": "BENZENE, 1-FLUORO-2-NITRO-", "inchikey": "PWKNBLFSJAVFAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4FNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1ccccc1F"}, {"compound_id": 3444710, "pref_name": "3,6-DIMETHYL-9-(4-NITROPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "LGGPLLAADDMXIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O4/c1-11-7-15-20(17(24)9-11)19(13-3-5-14(6-4-13)23(26)27)21-16(22-15)8-12(2)10-18(21)25/h3-6,11-12,19,22H,7-10H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4ccc(cc4)[N+](=O)[O-])C(=O)CC(C)C3"}, {"compound_id": 2128520, "pref_name": "TRAMETINIB", "inchikey": "LIRYPHYGHXZJBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)", "smiles": "CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1"}, {"compound_id": 3452489, "pref_name": "DIETHYL 4-(4-(2-(P-TOLUIDINO)-2-OXOETHOXY)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "OUEGIKXARMHIPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32N2O6/c1-6-34-27(32)24-18(4)29-19(5)25(28(33)35-7-2)26(24)20-10-14-22(15-11-20)36-16-23(31)30-21-12-8-17(3)9-13-21/h8-15,26,29H,6-7,16H2,1-5H3,(H,30,31)", 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3-(1,3-DIOXOISOINDOLIN-2-YL)-2-METHYLPROPANOATE", "inchikey": "VWLSTGPXRJTRBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO4/c1-3-19-14(18)9(2)8-15-12(16)10-6-4-5-7-11(10)13(15)17/h4-7,9H,3,8H2,1-2H3", "smiles": "CCOC(=O)C(C)CN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3199739, "pref_name": "9,17-OCTADECADIENAL, (Z)-", "inchikey": "RXORHYFDDNAOQS-KTKRTIGZSA-N", "smiles": "C=CCCCCCC/C=CCCCCCCCC=O"}, {"compound_id": 3428755, "pref_name": "P-XYLOQUINONE", "inchikey": "MYKLQMNSFPAPLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3", "smiles": "CC1=CC(=O)C(=CC1=O)C"}, {"compound_id": 3443390, "pref_name": "8-CHLORO-1,5,9-TRIMETHYL-1,2,3,4-TETRAHYDROPYRIMIDO[1,6-A]INDOLE", "inchikey": "XRPHATNTVIIJKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN2/c1-8-11-4-5-12(15)9(2)14(11)17-10(3)16-7-6-13(8)17/h4-5,10,16H,6-7H2,1-3H3", "smiles": "CC1NCCc2c(C)c3ccc(Cl)c(C)c3n12"}, {"compound_id": 3455507, "pref_name": "QUINOLIN-4-YL[4-(TRIFLUOROMETHYL)PYRIDIN-3-YL]METHYL 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"inchikey": "MQAYPFVXSPHGJM-UHFFFAOYSA-M", "smiles": "[Cl-].C[N+](C)(C)c1ccccc1"}, {"compound_id": 3427541, "pref_name": "(E)-4-(2-HYDROXYPHENYLSULFONYL)BUT-1-ENYLPHOSPHONIC ACID", "inchikey": "ABLADPNKDJTEQR-XVNBXDOJSA-N", "inchi": "InChI=1S/C10H13O6PS/c11-9-5-1-2-6-10(9)18(15,16)8-4-3-7-17(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+", "smiles": "Oc1ccccc1S(=O)(=O)CC\\C=C\\P(=O)(O)O"}, {"compound_id": 3193248, "pref_name": "PHOSPHORODIAMIDIC ACID, PHENYL ESTER", "inchikey": "AYRRNFHDJUXLEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N2O2P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H4,7,8,9)", "smiles": "NP(N)(=O)Oc1ccccc1"}, {"compound_id": 3232623, "pref_name": "N-(3-AMINO-4-CHLOROPHENYL)-2-(2,4-DI-TERT-PENTYLPHENOXY)ACETAMIDE", "inchikey": "VJBWNWHIBDSGSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33ClN2O2/c1-7-23(3,4)16-9-12-21(18(13-16)24(5,6)8-2)29-15-22(28)27-17-10-11-19(25)20(26)14-17/h9-14H,7-8,15,26H2,1-6H3,(H,27,28)", "smiles": "CCC(C)(C)c1ccc(OCC(=O)Nc2cc(N)c(Cl)cc2)c(c1)C(C)(C)CC"}, {"compound_id": 3201473, "pref_name": "GLUCOLEPIDIIN", "inchikey": "ZPFWVYNZDHOONR-GXHGQEQLSA-N", "inchi": "InChI=1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/t4-,6-,7+,8-,9+/m1/s1", "smiles": "CCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O"}, {"compound_id": 2318783, "pref_name": "SALCAPROZATE SODIUM", "inchikey": "UOENJXXSKABLJL-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H21NO4.Na/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19;/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19);/q;+1/p-1", "smiles": "O=C([O-])CCCCCCCNC(=O)c1ccccc1O.[Na+]"}, {"compound_id": 3212499, "pref_name": "HEXYL HEX-2-ENOATE", "inchikey": "NGQTTWDHJIMWOI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h8,10H,3-7,9,11H2,1-2H3", "smiles": "O=C(OCCCCCC)C=CCCC"}, {"compound_id": 3204849, "pref_name": "2,3-DIHYDRO-6-METHYL-2-THIOXO-(1H,8H)-PTERIDINE-4,7-DIONE", "inchikey": "JZIIMNMIDVPMED-UHFFFAOYSA-N", "inchi": 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3255729, "pref_name": "DIETHYL 4-CHLOROBENZYLPHOSPHONATE", "inchikey": "BVQPVBZRJSFOEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16ClO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3", "smiles": "CCOP(=O)(Cc1ccc(Cl)cc1)OCC"}, {"compound_id": 3201774, "pref_name": "2,4-DIMETHOXYPHENYL ISOCYANATE", "inchikey": "WRAZHLRMDRTLOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3/c1-12-7-3-4-8(10-6-11)9(5-7)13-2/h3-5H,1-2H3", "smiles": "COc1cc(OC)c(cc1)N=C=O"}, {"compound_id": 3448063, "pref_name": "8-(3-METHYLBUT-2-ENYL)-2-PHENYLCHROMAN-4-ONE", "inchikey": "MBGNZLGXZSBWOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O2/c1-14(2)11-12-16-9-6-10-17-18(21)13-19(22-20(16)17)15-7-4-3-5-8-15/h3-11,19H,12-13H2,1-2H3", "smiles": "CC(=CCc1cccc2C(=O)CC(Oc12)c3ccccc3)C"}, {"compound_id": 2323993, "pref_name": "MEPENZOLATE", "inchikey": "GKNPSSNBBWDAGH-UHFFFAOYSA-N", "inchi": 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"CC12CC(N(C(=O)C(F)(F)F)\\C(=N\\C#N)\\N1)c3ccccc3O2"}, {"compound_id": 3215412, "pref_name": "2-ETHYLHEXYL ISOUNDECYL PHTHALATE", "inchikey": "KGLFTUQVQYGQMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H44O4/c1-5-7-17-23(6-2)21-31-27(29)25-19-14-13-18-24(25)26(28)30-20-15-11-9-8-10-12-16-22(3)4/h13-14,18-19,22-23H,5-12,15-17,20-21H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)c1ccccc1C(=O)OCCCCCCCCC(C)C"}, {"compound_id": 3122964, "pref_name": "DEUTENZALUTAMIDE", "inchikey": "WXCXUHSOUPDCQV-HPRDVNIFSA-N", "inchi": "InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)/i3D3", "smiles": "[2H]C([2H])([2H])NC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F"}, {"compound_id": 3242649, "pref_name": "1-(BENZYL)-1,2,3,6-TETRAHYDROISONICOTINONITRILE", "inchikey": "WXEFCWCPTMOIAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2/c14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h1-6H,7-9,11H2", "smiles": 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"QTDMKZFMFHHSLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HF13O2/c8-2(9,1(21)22)4(11,12)5(13,14)3(10,6(15,16)17)7(18,19)20/h(H,21,22)", "smiles": "O=C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3438594, "pref_name": "1-[1-(4-CHLOROPHENYL)BUT-3-ENYL]NAPHTHALEN-2-OL", "inchikey": "KBVAZCNQJHDMMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClO/c1-2-5-17(15-8-11-16(21)12-9-15)20-18-7-4-3-6-14(18)10-13-19(20)22/h2-4,6-13,17,22H,1,5H2", "smiles": "Oc1ccc2ccccc2c1C(CC=C)c3ccc(Cl)cc3"}, {"compound_id": 3221788, "pref_name": "6,7-DICHLORO-1,4-BIS(2,4,6-TRIMETHYLANILINO)ANTHRAQUINONE", "inchikey": "CJKCVIQDKUVJTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H28Cl2N2O2/c1-15-9-17(3)29(18(4)10-15)35-25-7-8-26(36-30-19(5)11-16(2)12-20(30)6)28-27(25)31(37)21-13-23(33)24(34)14-22(21)32(28)38/h7-14,35-36H,1-6H3", "smiles": "Cc1cc(C)c(Nc2c3C(=O)c4c(cc(Cl)c(Cl)c4)C(=O)c3c(Nc3c(C)cc(C)cc3C)cc2)c(C)c1"}, {"compound_id": 3449390, "pref_name": "(E)-ETHOXYETHYL 2-CYANO-3-METHYLTHIO-3-(4-(2-CHLOROTHIAZOL-5-YL)METHOXY)BENZYLAMINOACRYLATE", "inchikey": "APNFKNQTEFRKAV-ISLYRVAYSA-N", "inchi": "InChI=1S/C20H22ClN3O4S2/c1-3-26-8-9-27-19(25)17(10-22)18(29-2)23-11-14-4-6-15(7-5-14)28-13-16-12-24-20(21)30-16/h4-7,12,23H,3,8-9,11,13H2,1-2H3/b18-17+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(OCc2cnc(Cl)s2)cc1)\\SC)\\C#N"}, {"compound_id": 3430991, "pref_name": "PEDUNCULOSIDE", "inchikey": "LARPFJIXBULVPK-FBAXZNBGSA-N", "inchi": "InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19-,21-,22-,23-,24+,25-,26+,27-,28-,29+,31+,32+,33-,34-,35-,36+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O"}, {"compound_id": 3206819, "pref_name": "ACRIDINE, 9-CHLORO-", "inchikey": "BPXINCHFOLVVSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H", "smiles": "Clc1c2ccccc2nc2c1cccc2"}, {"compound_id": 3457912, "pref_name": "1-(1-BENZOFURAN-2-YL)-3-(4-METHOXYPHENYL)-3-(PHENYLAMINO)PROPAN-1-ONE", "inchikey": "HIHLZCFBFDZXKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21NO3/c1-27-20-13-11-17(12-14-20)21(25-19-8-3-2-4-9-19)16-22(26)24-15-18-7-5-6-10-23(18)28-24/h2-15,21,25H,16H2,1H3", "smiles": "COc1ccc(cc1)C(CC(=O)c2oc3ccccc3c2)Nc4ccccc4"}, {"compound_id": 3438966, "pref_name": "6-(2,6-DICHLOROPHENYLAMINO)PYRIDAZIN-3(2H)-ONE", "inchikey": "CVEBOIYYFQJXHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2N3O/c11-6-2-1-3-7(12)10(6)13-8-4-5-9(16)15-14-8/h1-5H,(H,13,14)(H,15,16)", "smiles": "Clc1cccc(Cl)c1NC2=NNC(=O)C=C2"}, {"compound_id": 3457687, "pref_name": "4-((4-BROMOPHENYLAMINO)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "JTXHBFNZAZAKSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14BrN3O3/c1-22-14-8-6-13(7-9-14)20-15(16(21)23-19-20)10-18-12-4-2-11(17)3-5-12/h2-9,18H,10H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3ccc(Br)cc3"}, {"compound_id": 3438080, "pref_name": "N,1,2-TRIS(4-CHLOROPHENYL)-5-HYDROXY-3-OXO-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "LIXBMWCVXJMOPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14Cl3N3O3/c23-13-1-7-16(8-2-13)26-20(29)19-21(30)27(17-9-3-14(24)4-10-17)28(22(19)31)18-11-5-15(25)6-12-18/h1-12,30H,(H,26,29)", "smiles": "OC1=C(C(=O)Nc2ccc(Cl)cc2)C(=O)N(N1c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3452102, "pref_name": "2-(3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)-3-(3-MERCAPTO-5-(O-TOLYLOXYMETHYL)-4H-1,2,4-TRIAZOL-4-YL)THIAZOLIDIN-4-ONE", "inchikey": "ZPCFMKZWHSPINN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19FN6O2S2/c1-13-4-2-3-5-17(13)31-11-18-25-27-22(32)28(18)29-19(30)12-33-21(29)16-10-24-26-20(16)14-6-8-15(23)9-7-14/h2-10,21H,11-12H2,1H3,(H,24,26)(H,27,32)", "smiles": "Cc1ccccc1OCc2nnc(S)n2N3C(SCC3=O)c4c[nH]nc4c5ccc(F)cc5"}, {"compound_id": 3219371, "pref_name": "2\u2032-DEOXYGUANOSINE 5\u2032-TRIPHOSPHATE", "inchikey": "HAAZLUGHYHWQIW-KVQBGUIXSA-N", "inchi": "InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1", "smiles": "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=N/C2=O)N)CC3O"}, {"compound_id": 3457410, "pref_name": "3-AMINO-N-(1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "OTGZIPMGCFNLHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N5OS/c1-4-5(2-8-11-4)6(13)10-7-12-9-3-14-7/h2-3H,1H3,(H,8,11)(H,10,12,13)", "smiles": "Cc1n[nH]cc1C(=O)Nc2nncs2"}, {"compound_id": 3224899, "pref_name": "TETRADECAN-5-ONE", "inchikey": "HLZRTHFXZSWIBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O/c1-3-5-7-8-9-10-11-13-14(15)12-6-4-2/h3-13H2,1-2H3", "smiles": "CCCCCCCCCC(=O)CCCC"}, {"compound_id": 3429648, "pref_name": "4-(4-BROMOPHENYL)-1-(5-NITRO-2-OXOINDOLIN-3-YLIDENE)THIOSEMICARBAZIDE ", "inchikey": "ATAHGWRTOBUEKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrN5O3S/c16-8-1-3-9(4-2-8)17-15(25)20-19-13-11-7-10(21(23)24)5-6-12(11)18-14(13)22/h1-7H,(H2,17,20,25)(H,18,19,22)", "smiles": "[O-][N+](=O)c1ccc2NC(=O)\\C(=N/NC(=S)Nc3ccc(Br)cc3)\\c2c1"}, {"compound_id": 3445227, "pref_name": "TILIAGEINE", "inchikey": "YZGZHFUKHPDLOJ-WDYNHAJCSA-N", "inchi": "InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-22-7-9-31(42-3)27(15-22)26-14-21(6-8-30(26)40)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m1/s1", "smiles": "COc1cc2CCN(C)[C@H]3Cc4ccc(O)c(c4)c5cc(C[C@H]6N(C)CCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5OC"}, {"compound_id": 3442959, "pref_name": "2-CHLORO-N-[2-(3,4,6,7,12,12A-HEXAHYDRO-1H-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOL-2-YL)-ETHYL]-BENZAMIDE", "inchikey": "ZCTITPJDIZWCMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN4O/c24-20-7-3-1-6-18(20)23(29)25-9-10-27-11-12-28-15-22-19(13-16(28)14-27)17-5-2-4-8-21(17)26-22/h1-8,16,26H,9-15H2,(H,25,29)", "smiles": "Clc1ccccc1C(=O)NCCN2CCN3Cc4[nH]c5ccccc5c4CC3C2"}, {"compound_id": 2133034, "pref_name": "FLUORIDE", "inchikey": "KRHYYFGTRYWZRS-UHFFFAOYSA-N", "inchi": "InChI=1S/FH/h1H", "smiles": "F"}, {"compound_id": 3459945, "pref_name": "4-AMINO-N-((3-(2-CHLOROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "IUCIOVDSDOVWRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClN4O3S/c22-17-6-2-4-8-19(17)26-20(25-18-7-3-1-5-16(18)21(26)27)13-24-30(28,29)15-11-9-14(23)10-12-15/h1-12,24H,13,23H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccccc4Cl"}, {"compound_id": 3232477, "pref_name": "HEXACYANOFERRATE III", "inchikey": "CRWNKXHVYMVLCY-UHFFFAOYSA-N", "inchi": "InChI=1S/6CN.Fe/c6*1-2;/q;;;;;;-3", "smiles": "[Fe-3](|[C]#N)(|[C]#N)(|[C]#N)(|[C]#N)(|[C]#N)|[C]#N;[K+].[K+].[K+].[Fe-3](|[C]#N)(|[C]#N)(|[C]#N)(|[C]#N)(|[C]#N)|[C]#N"}, {"compound_id": 3214780, "pref_name": "A-(AMINOMETHYL)-3,4-DICHLOROBENZYL ALCOHOL", "inchikey": "KAFHLYIMFOUYGL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9Cl2NO/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,8,12H,4,11H2", "smiles": "ClC1=CC=C(C=C1Cl)C(O)CN"}, {"compound_id": 3451523, "pref_name": "(E)-1-(6'-HYDROXY-1',3'-DIMETHYL-1',2',3',4'-TETRAHYDRO-2',4'-DIOXOPYRIMIDIN-5'-YL)-3-[-P-{(1''-(PHENYL)-1H-1'',2'',3''-TRIAZOL-4''-YL)METHOXY}PHENYL]-PROP-2-ENE-1-ONE", "inchikey": "PBZNUVWSAVPVGU-JLHYYAGUSA-N", "inchi": "InChI=1S/C24H21N5O5/c1-27-22(31)21(23(32)28(2)24(27)33)20(30)13-10-16-8-11-19(12-9-16)34-15-17-14-29(26-25-17)18-6-4-3-5-7-18/h3-14,31H,15H2,1-2H3/b13-10+", "smiles": "CN1C(=C(C(=O)\\C=C\\c2ccc(OCc3cn(nn3)c4ccccc4)cc2)C(=O)N(C)C1=O)O"}, {"compound_id": 3253572, "pref_name": "1-CARBAMOYL-7-(DIETHYLAMINO)-3,4-DIHYDROXYPHENOXAZIN-5-IUM CHLORIDE", "inchikey": "CYOGQUOMCGPSCA-UHFFFAOYSA-M", "inchi": "InChI=1/C17H17N3O4.ClH/c1-3-20(4-2)9-5-6-11-13(7-9)24-16-14(19-11)10(17(18)23)8-12(21)15(16)22;/h5-8H,3-4H2,1-2H3,(H3-,18,19,21,22,23);1H", "smiles": "[Cl-].O=C(N)C1=CC(O)=C(O)C2=[O+]C=3C=C(C=CC3N=C21)N(CC)CC"}, {"compound_id": 3262110, "pref_name": "C9 SORBITAN DIESTER", "inchikey": "OXSYVECEPJXJHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H44O7/c1-3-5-7-9-11-13-15-21(27)29-17-19(25)23-24(20(26)18-30-23)31-22(28)16-14-12-10-8-6-4-2/h19-20,23-26H,3-18H2,1-2H3", "smiles": "OC1C(C(C(COC(CCCCCCCC)=O)O)OC1)OC(CCCCCCCC)=O"}, {"compound_id": 3237128, "pref_name": "1,2,3,9-TETRACHLORODIBENZOFURAN", "inchikey": "GNQHLJHTOATTOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-2-1-3-7-9(5)10-8(17-7)4-6(14)11(15)12(10)16/h1-4H", "smiles": "ClC1=C2C(OC3=CC(Cl)=C(Cl)C(Cl)=C23)=CC=C1"}, {"compound_id": 3459257, "pref_name": "(5Z)-2-(4-(4-METHOXYPHENYL)THIAZOL-2-YLIMINO)-5-(2-OXOINDOLIN-3-YLIDENE)THIAZOLIDIN-4-ONE", "inchikey": "RTTRAZMQFUCYFZ-ZDLGFXPLSA-N", "inchi": "InChI=1S/C22H16N4O3S2/c1-29-13-8-6-12(7-9-13)17-11-30-21(24-17)26-22-25-20(28)18(31-22)10-15-14-4-2-3-5-16(14)23-19(15)27/h2-11,15H,1H3,(H,23,27)(H,24,25,26,28)/b18-10-", "smiles": "COc1ccc(cc1)c2csc(\\N=C\\3/NC(=O)\\C(=C\\C4C(=O)Nc5ccccc45)\\S3)n2"}, {"compound_id": 3213552, "pref_name": "4-(4-CHLOROPHENYL)-5-[2-(4-PHENYL-1-PIPERAZINYL)ETHYL]-1,3-DIOXOL-2-ONE DIHYDROCHLORIDE", "inchikey": "ZUCYXPFLHXXOFU-UHFFFAOYSA-N", "inchi": "InChI=1/C21H21ClN2O3.2ClH/c22-17-8-6-16(7-9-17)20-19(26-21(25)27-20)10-11-23-12-14-24(15-13-23)18-4-2-1-3-5-18;;/h1-9H,10-15H2;2*1H", "smiles": "Cl.Cl.O=C1OC(C=2C=CC(Cl)=CC2)=C(O1)CCN3CCN(C=4C=CC=CC4)CC3"}, {"compound_id": 3202223, "pref_name": "2,3,4,8,9-PENTACHLORODIBENZOFURAN", "inchikey": "ZAAVDGLJEOXCMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-5-1-2-7-8(9(5)15)4-3-6(14)10(16)11(17)12(4)18-7/h1-3H", "smiles": "ClC1=CC=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=C1Cl"}, {"compound_id": 3432226, "pref_name": "BENTAZON", "inchikey": "ZOMSMJKLGFBRBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3", "smiles": "CC(C)N1C(=O)c2ccccc2NS1(=O)=O"}, {"compound_id": 3432044, "pref_name": "ENDO-ATROPINE SULFATE", "inchikey": "VJFQPODMEGSXHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO3.H2O4S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)", "smiles": "CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3.OS(=O)(=O)O"}, {"compound_id": 3441946, "pref_name": "METHYL 3-(2-TERT-BUTYL-1-(3,5-DIMETHYLBENZOYL)-2-(4-ETHYLBENZOYL)HYDRAZINYLTHIOOXY)BENZOATE", "inchikey": "GCCLWXJGKFXFOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N2O5S/c1-8-22-12-14-23(15-13-22)27(33)31(30(4,5)6)32(28(34)25-17-20(2)16-21(3)18-25)38-37-26-11-9-10-24(19-26)29(35)36-7/h9-19H,8H2,1-7H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2cccc(c2)C(=O)OC)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3245881, "pref_name": "4-CYANOPHENYLACETIC ACID", "inchikey": "WEBXRQONNWEETE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12)", "smiles": "OC(=O)Cc1ccc(cc1)C#N"}, {"compound_id": 3198725, "pref_name": "4-CHLOROMERCURIOBENZOIC ACID", "inchikey": "YFZOUMNUDGGHIW-UHFFFAOYSA-M", "inchi": "InChI=1/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1/rC7H5ClHgO2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4H,(H,10,11)", "smiles": "OC(=O)c1ccc([Hg]Cl)cc1"}, {"compound_id": 3199059, "pref_name": "2-METHYL-6-METHYLENE-2-OCTYL PROPIONATE", "inchikey": "UYURTTFESNHISN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-5-10(2)7-6-8-11(3)9-12(4)13(14)15/h11-12H,2,5-9H2,1,3-4H3,(H,14,15)", "smiles": "CCC(=C)CCCC(C)CC(C)C([O-])=O"}, {"compound_id": 3227786, "pref_name": "4-CHLORO-3,5-DINITROBENZOTRIFLUORIDE", "inchikey": "HFHAVERNVFNSHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H", "smiles": "FC(F)(F)c1cc(c(Cl)c(c1)N(=O)=O)N(=O)=O"}, {"compound_id": 3443068, "pref_name": "1-(4-(N-(QUINAZOLIN-4-YL)HYDRAZINO)PHENYLSULFONYL)GUANIDINE", "inchikey": "WBGDEFFCLVRLTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N7O2S/c16-15(17)22-25(23,24)11-7-5-10(6-8-11)20-21-14-12-3-1-2-4-13(12)18-9-19-14/h1-9,20H,(H4,16,17,22)(H,18,19,21)", "smiles": "NC(=N)NS(=O)(=O)c1ccc(NNc2ncnc3ccccc23)cc1"}, {"compound_id": 2320122, "pref_name": "PRAMOXINE", "inchikey": "DQKXQSGTHWVTAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3", "smiles": "CCCCOc1ccc(OCCCN2CCOCC2)cc1"}, {"compound_id": 3212453, "pref_name": "1-PHENYL-2-THIOUREA", "inchikey": "FULZLIGZKMKICU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)", "smiles": "NC(=S)Nc1ccccc1"}, {"compound_id": 3430573, "pref_name": "3-(5-(4-METHOXYPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-(4-METHYLSTYRYL)QUINAZOLIN-4(3H)-ONE ", "inchikey": "VOYLPLDVCNEGMU-LFIBNONCSA-N", "inchi": "InChI=1S/C26H20N4O2S/c1-17-7-9-18(10-8-17)11-16-23-27-22-6-4-3-5-21(22)25(31)30(23)26-29-28-24(33-26)19-12-14-20(32-2)15-13-19/h3-16H,1-2H3/b16-11+", "smiles": "COc1ccc(cc1)c2nnc(s2)N3C(=Nc4ccccc4C3=O)\\C=C\\c5ccc(C)cc5"}, {"compound_id": 3438391, "pref_name": "(R)-3-(8-(HYDROXYMETHYL)-6,7,8,9-TETRAHYDROPYRIDO[1,2-A]INDOL-10-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "XKPHPTHLQNGXJQ-CQSZACIVSA-N", "inchi": "InChI=1S/C23H21N3O3/c27-13-14-10-11-26-17-9-5-4-8-16(17)19(18(26)12-14)20-21(23(29)25-22(20)28)24-15-6-2-1-3-7-15/h1-9,14,27H,10-13H2,(H2,24,25,28,29)/t14-/m1/s1", "smiles": "OC[C@@H]1CCn2c(C1)c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc25"}, {"compound_id": 3226937, "pref_name": "3-(TRIMETHOXYSILYL)PROPYL (2E,4E)-HEXA-2,4-DIENOATE", "inchikey": "BEEJHAQLEWGNOO-UHFFFAOYSA-N", "smiles": "CO[Si](CCCOC(=O)C=CC=CC)(OC)OC"}, {"compound_id": 3451350, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N'-((PYRIDIN-3-YL)METHYLENE)PROPANEHYDRAZIDE", "inchikey": "RIXOPEWXVBZNPZ-ZBKNUEDVSA-N", "inchi": "InChI=1S/C15H12Cl3N3O2/c1-9(23-14-6-12(17)11(16)5-13(14)18)15(22)21-20-8-10-3-2-4-19-7-10/h2-9H,1H3,(H,21,22)/b20-8-", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)N\\N=C/c2cccnc2"}, {"compound_id": 3218430, "pref_name": "1-(1,4-DIMETHYL-3-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE", "inchikey": "QYSXZPZYXWWJGS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-4-5-11(13)12(3)8-6-10(2)7-9-12/h4-6H,7-9H2,1-3H3", "smiles": "O=C(C=CC)C1(C)CC=C(C)CC1"}, {"compound_id": 3211526, "pref_name": "(3-BROMOPROPYL)TRIMETHOXYSILANE", "inchikey": "GLISZRPOUBOZDL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15BrO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4-6H2,1-3H3", "smiles": "BrCCC[Si](OC)(OC)OC"}, {"compound_id": 2323777, "pref_name": "NALMEFENE HYDROCHLORIDE", "inchikey": "GYWMRGWFQPSQLK-OPHZJPRHSA-N", "inchi": "InChI=1S/C21H25NO3.ClH/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13;/h4-5,13,16,19,23-24H,1-3,6-11H2;1H/t16-,19+,20+,21-;/m1./s1", "smiles": "C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl"}, {"compound_id": 3198511, "pref_name": "BENZOIC ACID, 4-(DIETHYLAMINO)-", "inchikey": "LNYTUARMNSFFBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)", "smiles": "CCN(CC)c1ccc(cc1)C(=O)O"}, {"compound_id": 3458039, "pref_name": "1-(4-NITROBENZYL-3-{(BIS(2-CHLOROETHYL)AMINO)CARBAMOYL}PYRIDINIUM BROMIDE", "inchikey": "IYZJQYLHCUKZGN-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H18Cl2N3O3.BrH/c18-7-10-21(11-8-19)17(23)15-2-1-9-20(13-15)12-14-3-5-16(6-4-14)22(24)25;/h1-6,9,13H,7-8,10-12H2;1H/q+1;/p-1", "smiles": "[Br-].[O-][N+](=O)c1ccc(C[n+]2cccc(c2)C(=O)N(CCCl)CCCl)cc1"}, {"compound_id": 3427438, "pref_name": "6-(4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)HEXANOIC ACID ", "inchikey": "JPWZETSNZSSAFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N7O3/c1-2-3-11-23-29-33(17-8-4-5-12-24(34)35)26(36)32(23)18-19-13-15-20(16-14-19)21-9-6-7-10-22(21)25-27-30-31-28-25/h6-7,9-10,13-16H,2-5,8,11-12,17-18H2,1H3,(H,34,35)(H,27,28,30,31)", "smiles": "CCCCC1=NN(CCCCCC(=O)O)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3205465, "pref_name": "CITRONELLYL TIGLATE", "inchikey": "UCFQYMKLDPWFHZ-MKMNVTDBSA-N", "inchi": "InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6+", "smiles": "CC=C(/C)C(=O)OCCC(C)CCC=C(C)C"}, {"compound_id": 3248343, "pref_name": "1,2,4,5-TETRAMETHYLBENZENE", "inchikey": "SQNZJJAZBFDUTD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3", "smiles": "Cc1cc(C)c(C)cc1C"}, {"compound_id": 3205448, "pref_name": "1,1,1,2-TETRACHLORO-2,2-BIS(4-CHLOROPHENYL)ETHANE (TETRACHLORO DDT)", "inchikey": "JOQCINXYMZALAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl6/c15-11-5-1-9(2-6-11)13(17,14(18,19)20)10-3-7-12(16)8-4-10/h1-8H", "smiles": "Clc1ccc(cc1)C(Cl)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl"}, {"compound_id": 3440341, "pref_name": "(E)-2,6-DIFLUORO-N-(4-((2-ISOPROPYL-5-METHYLCYCLOHEXYLOXYIMINO)METHYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "JWNYHUGJSRSIQE-CCVNUDIWSA-N", "inchi": "InChI=1S/C25H29F2N3O3/c1-15(2)19-12-7-16(3)13-22(19)33-28-14-17-8-10-18(11-9-17)29-25(32)30-24(31)23-20(26)5-4-6-21(23)27/h4-6,8-11,14-16,19,22H,7,12-13H2,1-3H3,(H2,29,30,31,32)/b28-14+", "smiles": "CC(C)C1CCC(C)CC1O\\N=C\\c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2"}, {"compound_id": 3435883, "pref_name": "6-BROMO-3-(4-(3-CHLORO-2-(2-HYDROXY-4-METHOXYPHENYL)-4-OXOAZETIDIN-1-YL)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "ZRUNYOFSHFEXEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H26BrCl3N4O4/c1-49-24-14-15-25(31(46)19-24)35-33(41)37(48)45(35)23-12-10-22(11-13-23)44-32(42-30-16-9-21(38)18-26(30)36(44)47)17-20-5-2-3-8-29(20)43-34-27(39)6-4-7-28(34)40/h2-16,18-19,33,35,43,46H,17H2,1H3", "smiles": "COc1ccc(C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl)c(O)c1"}, {"compound_id": 3227215, "pref_name": "BENZALDEHYDE, 4-HYDROXY-3,5-DIMETHYL-", "inchikey": "UYGBSRJODQHNLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-5,11H,1-2H3", "smiles": "Cc1cc(C=O)cc(C)c1O"}, {"compound_id": 3455492, "pref_name": "1,1'-(HEXANE-1,6-DIYL)BIS(3-((6-CHLOROPYRIDIN-3-YL)METHYL)-2'-NITROGUANIDINE)", "inchikey": "XBDHPOLZQCVTEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26Cl2N10O4/c21-17-7-5-15(11-25-17)13-27-19(29-31(33)34)23-9-3-1-2-4-10-24-20(30-32(35)36)28-14-16-6-8-18(22)26-12-16/h5-8,11-12H,1-4,9-10,13-14H2,(H2,23,27,29)(H2,24,28,30)", "smiles": "[O-][N+](=O)\\N=C(/NCCCCCCN\\C(=N\\[N+](=O)[O-])\\NCc1ccc(Cl)nc1)\\NCc2ccc(Cl)nc2"}, {"compound_id": 3193440, "pref_name": "(1A,2\u00df,5A)-5-(ISOPROPYL)-2-METHYLCYCLOHEXYL ACETATE", "inchikey": "JAKFDYGDDRCJLY-YUSALJHKSA-N", "inchi": "InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)[C@@H](C1)OC(C)=O"}, {"compound_id": 3208577, "pref_name": "2,6-DIMETHOXY-P-BENZOQUINONE", "inchikey": "OLBNOBQOQZRLMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3", "smiles": "COC1=CC(=O)C=C(OC)C1=O"}, {"compound_id": 3253272, "pref_name": "BENZAMIDE, N-[(4-METHYLPHENYL)SULFONYL]-", "inchikey": "SGJFNRQZMRIAJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO3S/c1-11-7-9-13(10-8-11)19(17,18)15-14(16)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)", "smiles": "Cc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1"}, {"compound_id": 2123041, "pref_name": "ARGININE HYDROCHLORIDE", "inchikey": "KWTQSFXGGICVPE-WCCKRBBISA-N", "inchi": "InChI=1S/C6H14N4O2.ClH/c7-4(5(11)12)2-1-3-10-6(8)9;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H/t4-;/m0./s1", "smiles": "Cl.N=C(N)NCCC[C@H](N)C(=O)O"}, {"compound_id": 3218144, "pref_name": "7-TETRADECENE", "inchikey": "UBDIXSAEHLOROW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h13-14H,3-12H2,1-2H3/b14-13+", "smiles": "CCCCCC/C=C/CCCCCC"}, {"compound_id": 3193531, "pref_name": "DIHEXYL (2Z)-BUT-2-ENEDIOATE", "inchikey": "QMCVOSQFZZCSLN-QXMHVHEDSA-N", "inchi": "InChI=1S/C16H28O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3/b12-11-", "smiles": "CCCCCCOC(=O)C=C/C(=O)OCCCCCC"}, {"compound_id": 3244263, "pref_name": "(CHLOROMETHYL)DECYLDIMETHYLSILANE", "inchikey": "ZJQQABUOLGYXCA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H29ClSi/c1-4-5-6-7-8-9-10-11-12-15(2,3)13-14/h4-13H2,1-3H3", "smiles": "ClC[Si](C)(C)CCCCCCCCCC"}, {"compound_id": 3451264, "pref_name": "2-(3-BROMO-4-HYDROXYPHENYL)ETHYL BETA-D-GALACTOPYRANOSIDE.", "inchikey": "SDANMNSVRJSQTG-MBJXGIAVSA-N", "inchi": "InChI=1S/C14H19BrO7/c15-8-5-7(1-2-9(8)17)3-4-21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3-4,6H2/t10-,11+,12+,13-,14-/m1/s1", "smiles": "OC[C@H]1O[C@@H](OCCc2ccc(O)c(Br)c2)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3451850, "pref_name": "2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)-N-(4-METHYLBENZYL)ACETAMIDE", "inchikey": "AWHOENBORNEXJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)12-22-19(26)13-25-15(2)21-20(23-25)17-6-4-5-7-18(17)29(27,28)24(21)3/h4-11H,12-13H2,1-3H3,(H,22,26)", "smiles": "CN1c2c(C)n(CC(=O)NCc3ccc(C)cc3)nc2c4ccccc4S1(=O)=O"}, {"compound_id": 3233122, "pref_name": "2-BROMO-7-IODO-9H-FLUORENE", "inchikey": "GWUPMAMGLLLLHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8BrI/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12/h1-4,6-7H,5H2", "smiles": "Brc1ccc-2c(Cc3cc(I)ccc-23)c1"}, {"compound_id": 3240208, "pref_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-HEPTADECAFLUORO-10-ISOCYANATODECANE", "inchikey": "XBIIIDIAZYSZBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H4F17NO/c12-4(13,1-2-29-3-30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCN=C=O"}, {"compound_id": 3459933, "pref_name": "N-(4-(N-((3-(2-FLUOROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "PESDFVLNUBIQRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19FN4O4S/c1-15(29)26-16-10-12-17(13-11-16)33(31,32)25-14-22-27-20-8-4-2-6-18(20)23(30)28(22)21-9-5-3-7-19(21)24/h2-13,25H,14H2,1H3,(H,26,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccccc4F"}, {"compound_id": 3242289, "pref_name": "PHOSPHOGLYCOLATE", "inchikey": "ASCFNMCAHFUBCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)", "smiles": "OC(=O)COP(=O)(O)O"}, {"compound_id": 3433332, "pref_name": "6-(4-METHOXYPHENYL)-3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "MKSBRJSDGYYMTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N6OS2/c1-7-10(22-18-14-7)11-15-16-13-19(11)17-12(21-13)8-3-5-9(20-2)6-4-8/h3-6,13,16H,1-2H3", "smiles": "COc1ccc(cc1)C2=NN3C(NN=C3c4snnc4C)S2"}, {"compound_id": 3232731, "pref_name": "2-(2-BROMOPHENOXY)-1-PHENYLETHAN-1-ONE", "inchikey": "VMCDJFHHWCZFIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrO2/c15-12-8-4-5-9-14(12)17-10-13(16)11-6-2-1-3-7-11/h1-9H,10H2", "smiles": "Brc1c(OCC(=O)c2ccccc2)cccc1"}, {"compound_id": 2321819, "pref_name": "KRYPTON KR 81M", "inchikey": "DNNSSWSSYDEUBZ-OIOBTWANSA-N", "inchi": "InChI=1S/Kr/i1-3", "smiles": "[81Kr]"}, {"compound_id": 3460179, "pref_name": "N-(1-(3-PHENOXYPROPYL)-4-PIPERIDINYL)PROPIONANILIDE", "inchikey": "UMSJIWDKTWLOTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O2/c1-2-23(26)25(20-10-5-3-6-11-20)21-14-17-24(18-15-21)16-9-19-27-22-12-7-4-8-13-22/h3-8,10-13,21H,2,9,14-19H2,1H3", "smiles": "CCC(=O)N(C1CCN(CCCOc2ccccc2)CC1)c3ccccc3"}, {"compound_id": 3449077, "pref_name": "2-(4-CHLORO-2-NITROBENZOYL)HEXAHYDRONAPHTHALENE-1,3(2H,4H)-DIONE", "inchikey": "JWBALIUORUEGAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClNO5/c18-10-5-6-12(13(8-10)19(23)24)17(22)15-14(20)7-9-3-1-2-4-11(9)16(15)21/h5-6,8-9,11,15H,1-4,7H2", "smiles": "[O-][N+](=O)c1cc(Cl)ccc1C(=O)C2C(=O)CC3CCCCC3C2=O"}, {"compound_id": 3442903, "pref_name": "DI-O-CHLOROACETYLETHYL CURCUMIN", "inchikey": "CAJJDBFUDHWMOK-NXZHAISVSA-N", "inchi": "InChI=1S/C27H26Cl2O8/c1-3-34-24-13-18(7-11-22(24)36-26(32)16-28)5-9-20(30)15-21(31)10-6-19-8-12-23(37-27(33)17-29)25(14-19)35-4-2/h5-14H,3-4,15-17H2,1-2H3/b9-5+,10-6+", "smiles": "CCOc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CCl)c(OCC)c2)ccc1OC(=O)CCl"}, {"compound_id": 3242936, "pref_name": "SODIUM 2-[[(2-OLEOYLETHYL)AMINO]CARBONYL]BENZOATE", "inchikey": "DIXVAIQSJHDFAV-KVVVOXFISA-M", "inchi": "InChI=1/C28H43NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(30)22-23-29-27(31)25-20-17-18-21-26(25)28(32)33;/h9-10,17-18,20-21H,2-8,11-16,19,22-23H2,1H3,(H,29,31)(H,32,33);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=CC1C(=O)NCCC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3205490, "pref_name": "1-CHLORO-3-[1-(CHLOROMETHYL)-2-(2-PYRIDYLAMINO)ETHOXY]PROPAN-2-OL", "inchikey": "JFIKCGBOLQRWNX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16Cl2N2O2/c12-5-9(16)8-17-10(6-13)7-15-11-3-1-2-4-14-11/h1-4,9-10,16H,5-8H2,(H,14,15)", "smiles": "ClCC(O)COC(CCl)CNC1=NC=CC=C1"}, {"compound_id": 2125771, "pref_name": "AMIODARONE", "inchikey": "IYIKLHRQXLHMJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3", "smiles": "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1"}, {"compound_id": 3240169, "pref_name": "(+)-FURFURYLMETHYL(A-METHYLPHENETHYL)AMMONIUM CYCLOHEXYLSULPHAMATE", "inchikey": "AVANVRBQOCVTLV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19NO.C6H13NO3S/c1-13(11-14-7-4-3-5-8-14)16(2)12-15-9-6-10-17-15;8-11(9,10)7-6-4-2-1-3-5-6/h3-10,13H,11-12H2,1-2H3;6-7H,1-5H2,(H,8,9,10)", "smiles": "CC(Cc1ccccc1)[NH+](C)Cc2occc2.[O-]S(=O)(=O)NC3CCCCC3"}, {"compound_id": 3454135, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((2-HYDROXYETHOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "YRYPWIBARGNDOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O7S2/c1-23-10-7-11(24-2)16-13(15-10)17-14(20)18-27(21,22)12-9(3-6-26-12)8-25-5-4-19/h3,6-7,19H,4-5,8H2,1-2H3,(H2,15,16,17,18,20)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCCO)n1"}, {"compound_id": 3246313, "pref_name": "N-ACETYL SITAGLIPTIN", "inchikey": "YGFMQPHTQKCJPI-NSHDSACASA-N", "inchi": "InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30)/t11-/m0/s1", "smiles": "CC(=O)N[C@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F"}, {"compound_id": 3194694, "pref_name": "1-HEXADECANAMINE, N,N-DIHEXADECYL-", "inchikey": "LYYLWJOKAQADDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H99N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC"}, {"compound_id": 3245407, "pref_name": "ESTRONE 3-METHYL ETHER", "inchikey": "BCWWDWHFBMPLFQ-VXNCWWDNSA-N", "inchi": "InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1", "smiles": "COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2c1"}, {"compound_id": 3209208, "pref_name": "3H-INDOL-3-ONE, 5-BROMO-2-(9-CHLORO-3-OXONAPHTHO[1,2-B]THIEN-2(3H)-YLIDENE)-1,2-DIHYDRO-", "inchikey": "MJURASYNFLAELQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H9BrClNO2S/c21-10-5-7-14-12(8-10)17(24)16(23-14)20-18(25)11-6-4-9-2-1-3-13(22)15(9)19(11)26-20/h1-8,23H/b20-16+", "smiles": "Clc1cccc2c1c1c(cc2)C(=O)/C(=C/2Nc3c(cc(Br)cc3)C2=O)/S1"}, {"compound_id": 3444245, "pref_name": "6-(M-TOLYLAMINO)-1,3,5-TRIAZINE-2,4-DIYL BIS(4-CHLOROPHENYLCARBAMODITHIOATE)", "inchikey": "AYODQTNDWPQMRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18Cl2N6S4/c1-14-3-2-4-19(13-14)27-20-30-21(35-23(33)28-17-9-5-15(25)6-10-17)32-22(31-20)36-24(34)29-18-11-7-16(26)8-12-18/h2-13H,1H3,(H,28,33)(H,29,34)(H,27,30,31,32)", "smiles": "Cc1cccc(Nc2nc(SC(=S)Nc3ccc(Cl)cc3)nc(SC(=S)Nc4ccc(Cl)cc4)n2)c1"}, {"compound_id": 3220928, "pref_name": "5-MEO-DPT", "inchikey": "PNHPVNBKLQWBKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h6-7,12-13,18H,4-5,8-11H2,1-3H3", "smiles": "CCCN(CCC)CCC1=CNC2=C1C=C(C=C2)OC"}, {"compound_id": 3441627, "pref_name": "4-METHYL-N-(4-PHENYLTHIAZOL-2-YL)-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "BJOPDUTWKOIMFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4OS2/c1-8-11(20-17-16-8)12(18)15-13-14-10(7-19-13)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,18)", "smiles": "Cc1nnsc1C(=O)Nc2nc(cs2)c3ccccc3"}, {"compound_id": 3222445, "pref_name": "1-BENZYL-N-(TERT-BUTOXYCARBONYL)-L-HISTIDINE", "inchikey": "OUHPNBGKEMHUCQ-HNNXBMFYSA-N", "inchi": "InChI=1/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CC=1N=CN(C1)CC=2C=CC=CC2"}, {"compound_id": 3211764, "pref_name": "RHODAMINE 6G", "inchikey": "IWWWBRIIGAXLCJ-KRUMMXJUSA-N", "inchi": "InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/b30-24-", "smiles": "CCOC(=O)c1ccccc1c1c2cc(C)/c(=NCC)/cc2oc2c1cc(C)c(c2)NCC"}, {"compound_id": 3448827, "pref_name": "(2R,3S,3AS,9BR)-3-(CYCLOHEXYLMETHOXY)-2-ETHYL-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "CGWLTTWICGBRPQ-ZRNYENFQSA-N", "inchi": "InChI=1S/C20H28O3/c1-2-17-19(21-12-14-8-4-3-5-9-14)20-18(23-17)16-11-7-6-10-15(16)13-22-20/h6-7,10-11,14,17-20H,2-5,8-9,12-13H2,1H3/t17-,18-,19+,20+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OCC4CCCCC4"}, {"compound_id": 3441707, "pref_name": "PAXIDAL", "inchikey": "RIGSJIIZCIKSKY-PKCWWXAYSA-N", "inchi": "InChI=1S/C24H26O4/c1-16-13-22(28-23(27)12-9-18-7-5-4-6-8-18)24(3)20(17(16)2)11-10-19(14-25)21(24)15-26/h4-10,12,14-16,20-22H,2,11,13H2,1,3H3/b12-9+/t16-,20-,21-,22+,24-/m0/s1", "smiles": "C[C@H]1C[C@@H](OC(=O)\\C=C\\c2ccccc2)[C@@]3(C)[C@@H](CC=C(C=O)[C@@H]3C=O)C1=C"}, {"compound_id": 3206645, "pref_name": "N-ACETYL-2-PHENYLETHYLAMINE", "inchikey": "MODKMHXGCGKTLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)", "smiles": "CC(=O)NCCc1ccccc1"}, {"compound_id": 3214916, "pref_name": "4-METHOXYMORPHOLINE", "inchikey": "VSHBABSXFHFTJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-7-6-2-4-8-5-3-6/h2-5H2,1H3", "smiles": "CON1CCOCC1"}, {"compound_id": 3256453, "pref_name": "[(1~4~E,3~3~E)-1~4~,3~3~-BIS[(AMINOACETYL)IMINO]-1~2~,3~2~-DIMETHYL[3~2~,3~3~-DIHYDRO-1~1~,2~1~:2~3~,3~1~-TERPHENYL]-1~1~,1~3~(1~4~H)-DIYL]DICARBAMIC ACID (NON-PREFERRED NAME)", "inchikey": "LOGNMBPMAMTFKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N6O6/c1-14-18(7-4-8-19(14)29-21(33)12-27)16-5-3-6-17(11-16)26(32-25(37)38)10-9-20(30-22(34)13-28)23(15(26)2)31-24(35)36/h3-11,14,31-32H,12-13,27-28H2,1-2H3,(H,35,36)(H,37,38)", "smiles": "CC1C(C=CC=C1c1cccc(c1)C1(NC(O)=O)C=CC(=NC(=O)CN)C(NC(O)=O)=C1C)=NC(=O)CN"}, {"compound_id": 3222555, "pref_name": "ISOSORBIDE 5-MONONITRATE", "inchikey": "YWXYYJSYQOXTPL-SLPGGIOYSA-N", "inchi": "InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1", "smiles": "O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+]([O-])=O"}, {"compound_id": 3122873, "pref_name": "ALLANTOIN", "inchikey": "POJWUDADGALRAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)", "smiles": "NC(=O)NC1NC(=O)NC1=O"}, {"compound_id": 3239030, "pref_name": "2-BIPHENYLOL, 5-TERT-BUTYL-", "inchikey": "IYPYKRAEQZVXSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O/c1-16(2,3)13-9-10-15(17)14(11-13)12-7-5-4-6-8-12/h4-11,17H,1-3H3", "smiles": "CC(C)(C)c1ccc(O)c(c1)c1ccccc1"}, {"compound_id": 3458079, "pref_name": "N-(2-FLUORO-PHENYL)-2-(1H-INDOL-3-YLAZO)-BENZAMIDE", "inchikey": "LKXTWKWWLPVPHV-QPLCGJKRSA-N", "inchi": "InChI=1S/C21H15FN4O/c22-16-9-3-6-12-19(16)24-21(27)15-8-2-5-11-18(15)25-26-20-13-23-17-10-4-1-7-14(17)20/h1-13,23H,(H,24,27)/b26-25-", "smiles": "Fc1ccccc1NC(=O)c2ccccc2N=Nc3c[nH]c4ccccc34"}, {"compound_id": 3437546, "pref_name": "5-((2,4-DIMETHOXYPHENYLAMINO)(PHENETHYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "MGAVZNVDTPQWAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N2O6/c1-23(2)30-21(26)19(22(27)31-23)20(24-13-12-15-8-6-5-7-9-15)25-17-11-10-16(28-3)14-18(17)29-4/h5-11,14,24-25H,12-13H2,1-4H3", "smiles": "COc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)NCCc3ccccc3)c(OC)c1"}, {"compound_id": 2124961, "pref_name": "PHENELZINE SULFATE", "inchikey": "RXBKMJIPNDOHFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2.H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)", "smiles": "NNCCc1ccccc1.O=S(=O)(O)O"}, {"compound_id": 3240424, "pref_name": "C.I. 16255", "inchikey": "CNTLALJUBOZMFJ-QURGRASLSA-N", "inchi": "InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,20H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+", "smiles": "[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1cc2C=CC(=O)C(=N/Nc3ccc(c4ccccc34)[S]([O-])(=O)=O)c2c(c1)[S]([O-])(=O)=O;C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C/3C(=O)C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+];O[S](=O)(=O)c1cc2C=CC(=O)/C(=N/Nc3ccc(c4ccccc34)[S](O)(=O)=O)c2c(c1)[S](O)(=O)=O;[Na+].[K+].[K+].[O-][S](=O)(=O)c1cc2C=CC(=O)C(=N/Nc3ccc(c4ccccc34)[S]([O-])(=O)=O)c2c(c1)[S]([O-])(=O)=O"}, {"compound_id": 2125089, "pref_name": "PROTOKYLOL HYDROCHLORIDE", "inchikey": "LOVXREQUMZKFCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO5.ClH/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13;/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3;1H", "smiles": "CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1.Cl"}, {"compound_id": 3430822, "pref_name": "AGLALACTONE", "inchikey": "NLCAMZUTWGFUSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O6/c1-19-10-5-3-9(4-6-10)13-14-11(23-17(13)18)7-12-15(16(14)20-2)22-8-21-12/h3-7,13H,8H2,1-2H3", "smiles": "COc1ccc(cc1)C2C(=O)Oc3cc4OCOc4c(OC)c23"}, {"compound_id": 3235982, "pref_name": "ETHYL 6-METHYLSALICYLATE", "inchikey": "KWXBNUYCDMPLEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-3-13-10(12)9-7(2)5-4-6-8(9)11/h4-6,11H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)cccc1O"}, {"compound_id": 3258210, "pref_name": "ETHYL N-(2-ISOBUTYL-4-METHYL-1-OXOPENTYL)GLYCINATE", "inchikey": "CFOMVURYDYTOEE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27NO3/c1-6-18-13(16)9-15-14(17)12(7-10(2)3)8-11(4)5/h10-12H,6-9H2,1-5H3,(H,15,17)", "smiles": "O=C(OCC)CNC(=O)C(CC(C)C)CC(C)C"}, {"compound_id": 3215068, "pref_name": "BENZYL (S)-(4-(AMIDINOAMINO)-1-(((4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL)AMINO)CARBONYL)BUTYL)CARBAMATE MONOHYDROCHLORIDE", "inchikey": "JYWCRDUTYUBXOL-FYZYNONXSA-N", "inchi": "InChI=1S/C24H27N5O5/c1-15-12-21(30)34-20-13-17(9-10-18(15)20)28-22(31)19(8-5-11-27-23(25)26)29-24(32)33-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19H,5,8,11,14H2,1H3,(H,28,31)(H,29,32)(H4,25,26,27)/t19-/m1/s1", "smiles": "[Cl-].Cc1cc(=O)oc2c1ccc(NC(=O)C(CCCN=C(N)N)NC(=O)OCc1ccccc1)c2.[H+]"}, {"compound_id": 3443499, "pref_name": "4-[3-(5-BROMO-2,3-DIMETHOXY-PHENYL)-[1,2,4]OXADIAZOL-5-YL]-1-METHYL-PIPERIDINE", "inchikey": "RGCSWVHDPHPXKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20BrN3O3/c1-20-6-4-10(5-7-20)16-18-15(19-23-16)12-8-11(17)9-13(21-2)14(12)22-3/h8-10H,4-7H2,1-3H3", "smiles": "COc1cc(Br)cc(c1OC)c2noc(n2)C3CCN(C)CC3"}, {"compound_id": 3441531, "pref_name": "6-(3-CHLOROPHENYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "AIPLSADIDLTQGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClN4S2/c12-6-2-1-3-7(4-6)14-11-15-9-8(5-13-16-9)10(17)18-11/h1-5H,(H2,13,14,15,16)", "smiles": "Clc1cccc(NC2=Nc3[nH]ncc3C(=S)S2)c1"}, {"compound_id": 3214762, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-DIMETHYL-", "inchikey": "DVFAVJDEPNXAME-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O2/c1-9-7-8-10(2)14-13(9)15(17)11-5-3-4-6-12(11)16(14)18/h3-8H,1-2H3", "smiles": "CC1=C2C(=C(C=C1)C)C(=O)C3=CC=CC=C3C2=O"}, {"compound_id": 3440285, "pref_name": "[2-(5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YLSULFANYLMETHYL)PHENYL]METHOXYIMINOACETIC ACID METHYL ESTER", "inchikey": "MCISOWKPCQZINR-PXLXIMEGSA-N", "inchi": "InChI=1S/C18H19N5O3S/c1-11-9-12(2)23-17(19-11)20-18(21-23)27-10-13-7-5-6-8-14(13)15(22-26-4)16(24)25-3/h5-9H,10H2,1-4H3/b22-15+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CSc2nc3nc(C)cc(C)n3n2"}, {"compound_id": 3459533, "pref_name": "N-(3-(5-CHLORO-1-METHYL-1H-INDOL-3-YL)PROPYL)-3-(5-CHLORO-1H-INDOL-3-YL)PROPANAMIDE", "inchikey": "QKRXUTQOBAYMNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23Cl2N3O/c1-28-14-16(20-12-18(25)6-8-22(20)28)3-2-10-26-23(29)9-4-15-13-27-21-7-5-17(24)11-19(15)21/h5-8,11-14,27H,2-4,9-10H2,1H3,(H,26,29)", "smiles": "Cn1cc(CCCNC(=O)CCc2c[nH]c3ccc(Cl)cc23)c4cc(Cl)ccc14"}, {"compound_id": 3226328, "pref_name": "BENZENESULFONIC ACID, 4-[(4-AMINOPHENYL)AMINO]-3-NITRO-", "inchikey": "IQXPRPSTZKBYER-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(21(18,19)20)7-12(11)15(16)17/h1-7,14H,13H2,(H,18,19,20)", "smiles": "Nc1ccc(Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)O)cc1"}, {"compound_id": 3451299, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(P-TOLYL)ACETAMIDE", "inchikey": "BXVORJZRSVVCMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H43N7O/c1-21-6-10-28(11-7-21)34-29(40)16-33-27-12-8-26(9-13-27)30-35-31(38-17-22(2)14-23(3)18-38)37-32(36-30)39-19-24(4)15-25(5)20-39/h6-13,22-25,33H,14-20H2,1-5H3,(H,34,40)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4ccc(C)cc4)cc3)N5CC(C)CC(C)C5"}, {"compound_id": 3210330, "pref_name": "BIS(2,2,3,3,4,4,5,5,6,6,7,7-DODECAFLUOROHEPTANOYL) PEROXIDE", "inchikey": "RWRPNOCBTYVGOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H2F24O4/c15-1(16)5(19,20)9(27,28)13(35,36)11(31,32)7(23,24)3(39)41-42-4(40)8(25,26)12(33,34)14(37,38)10(29,30)6(21,22)2(17)18/h1-2H", "smiles": "FC(C(C(C(C(C(C(=O)OOC(=O)C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3217072, "pref_name": "PENTANE, 1-CHLORO-5-IODO-", "inchikey": "GUUHKOCYWBEGGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10ClI/c6-4-2-1-3-5-7/h1-5H2", "smiles": "ClCCCCCI"}, {"compound_id": 3199759, "pref_name": "7,8-DIHYDRONEOPTERIN", "inchikey": "YQIFAMYNGGOTFB-XINAWCOVSA-N", "inchi": "InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1", "smiles": "O=C1N=C(/NC=2NCC(=N/C1=2)C(O)C(O)CO)N"}, {"compound_id": 3451462, "pref_name": "4-(HYDROXY(5-METHYL-4H-1,2,4-TRIAZOL-3-YL)METHYL)CYCLOHEXANE-1,2-DIOL", "inchikey": "ZVFMZYXJJWMZLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3O3/c1-5-11-10(13-12-5)9(16)6-2-3-7(14)8(15)4-6/h6-9,14-16H,2-4H2,1H3,(H,11,12,13)", "smiles": "Cc1nnc([nH]1)C(O)C2CCC(O)C(O)C2"}, {"compound_id": 3447691, "pref_name": "TRANS-5-(4-CHLOROBENZYL)-2,2-DIMETHYL-L-(1H-1,2,4-TRIAZOL-L-YLMETHYL)CYCLOPENTANOL", "inchikey": "XWPZUHJBOLQNMN-YOEHRIQHSA-N", "inchi": "InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3/t14-,17-/m0/s1", "smiles": "CC1(C)CC[C@@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3257931, "pref_name": "2,3-DIHYDRO-1H-BENZO(A)CYCLOPENT(H)ANTHRACENE", "inchikey": "UWKBDVGBSYVECO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16/c1-2-6-18-14(4-1)8-10-16-13-21-17(12-20(16)18)11-9-15-5-3-7-19(15)21/h1-2,4,6,8-13H,3,5,7H2", "smiles": "C1Cc2ccc3cc4c(ccc5ccccc45)cc3c2C1"}, {"compound_id": 3433429, "pref_name": "2-CHLOROTHIAZOLE-5-CARBALDEHYDE", "inchikey": "PKCBQQXHFIDIIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2ClNOS/c5-4-6-1-3(2-7)8-4/h1-2H", "smiles": "Clc1ncc(C=O)s1"}, {"compound_id": 3240335, "pref_name": "LOXEPINE N-GLUCURONIDE", "inchikey": "LQIYQWUFVYHRTJ-UHFFFAOYSA-O", "inchi": "InChI=1S/C24H26ClN3O7/c1-28(23-20(31)18(29)19(30)21(35-23)24(32)33)10-8-27(9-11-28)22-14-12-13(25)6-7-16(14)34-17-5-3-2-4-15(17)26-22/h2-7,12,18-21,23,29-31H,8-11H2,1H3/p+1", "smiles": "C[N+]1(CCN(CC1)C1=Nc2ccccc2Oc2ccc(cc12)Cl)C1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3429101, "pref_name": "SODIUM FORMATE", "inchikey": "HLBBKKJFGFRGMU-UHFFFAOYSA-M", "inchi": "InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1", "smiles": "[Na+].[O-]C=O"}, {"compound_id": 3207262, "pref_name": "BOLENOL", "inchikey": "VGXLQFPZGUQVQW-JBKQDOAHSA-N", "inchi": "InChI=1/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h8,15-18,21H,3-7,9-13H2,1-2H3", "smiles": "OC1(CC)CCC2C3CC=C4CCCCC4C3CCC21C"}, {"compound_id": 3235521, "pref_name": "BUTACARB", "inchikey": "SLZWBCGZQRRUNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2/c1-15(2,3)11-8-12(16(4,5)6)10-13(9-11)19-14(18)17-7/h8-10H,1-7H3,(H,17,18)", "smiles": "CNC(=O)OC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C;CNC(=O)Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3215600, "pref_name": "1-METHYLETHYL 3,4,5-TRIMETHOXYBENZOATE", "inchikey": "WSGQQLRXHFUPKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5/c1-8(2)18-13(14)9-6-10(15-3)12(17-5)11(7-9)16-4/h6-8H,1-5H3", "smiles": "COc1cc(cc(OC)c1OC)C(=O)OC(C)C"}, {"compound_id": 3448895, "pref_name": "(3AS,6AS,E)-3-(((S)-4-METHYL-5-OXO-2,5-DIHYDROFURAN-2-YLOXY)METHYLENE)-3,3A,4,6A-TETRAHYDRO-2H-CYCLOPENTA[B]FURAN-2-ONE", "inchikey": "BRUYQMXQRFVVMG-RZWNPSPWSA-N", "inchi": "InChI=1S/C13H12O5/c1-7-5-11(18-12(7)14)16-6-9-8-3-2-4-10(8)17-13(9)15/h2,4-6,8,10-11H,3H2,1H3/b9-6+/t8-,10-,11-/m0/s1", "smiles": "CC1=C[C@@H](O\\C=C\\2/[C@@H]3CC=C[C@@H]3OC2=O)OC1=O"}, {"compound_id": 3455986, "pref_name": "S-4-NITROPHENYL DIMETHYLCARBAMOTHIOATE", "inchikey": "QKSKIUDSFMQCKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3S/c1-10(2)9(12)15-8-5-3-7(4-6-8)11(13)14/h3-6H,1-2H3", "smiles": "CN(C)C(=O)Sc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 2323953, "pref_name": "TAPOTOCLAX", "inchikey": "JQNINBDKGLWYMU-GEAQBIRJSA-N", "inchi": "InChI=1S/C33H41ClN2O5S/c1-21-6-4-8-30(40-3)27-12-9-25(27)18-36-19-33(15-5-7-23-16-26(34)11-13-28(23)33)20-41-31-14-10-24(17-29(31)36)32(37)35-42(38,39)22(21)2/h4,8,10-11,13-14,16-17,21-22,25,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,25-,27+,30-,33-/m0/s1", "smiles": "CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3"}, {"compound_id": 3434454, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 2-(4-FLUOROPHENYL)ACETATE", "inchikey": "NBTNXLJMQZRFDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24FNO4/c1-15-3-4-16(2)20(13-15)22-23(25(27-24(22)30)11-9-19(28)10-12-25)31-21(29)14-17-5-7-18(26)8-6-17/h3-8,13H,9-12,14H2,1-2H3,(H,27,30)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)Cc3ccc(F)cc3)C4(CCC(=O)CC4)NC2=O"}, {"compound_id": 3236237, "pref_name": "7-NITRO-3-PHENYL-1-NAPHTHOL", "inchikey": "VJQHQIRKHZXMQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11NO3/c18-16-9-13(11-4-2-1-3-5-11)8-12-6-7-14(17(19)20)10-15(12)16/h1-10,18H", "smiles": "Oc1c2cc(ccc2cc(c1)c1ccccc1)[N+](=O)[O-]"}, {"compound_id": 3223713, "pref_name": "2-[METHYL[(PERFLUOROHEXADECYL)METHYLSULFONYL]AMINO]ETHYL 2-PROPENOATE", "inchikey": "KSRNSIIMBGIEPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H12F33NO4S/c1-3-7(58)61-5-4-57(2)62(59,60)6-8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)16(40,41)17(42,43)18(44,45)19(46,47)20(48,49)21(50,51)22(52,53)23(54,55)56/h3H,1,4-6H2,2H3", "smiles": "C(OC(C=C)=O)CN([S](=O)(=O)CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C"}, {"compound_id": 3252824, "pref_name": "AMMONIUM ZIRCONIUM CARBONATE HYDROXIDE", "inchikey": "KAHROJAJXYSFOD-UHFFFAOYSA-J", "inchi": "InChI=1S/3CH2O3.3H3N.H2O.Zr/c3*2-1(3)4;;;;;/h3*(H2,2,3,4);3*1H3;1H2;/q;;;;;;;+4/p-4", "smiles": "[NH4+].[NH4+].[NH4+].[OH-].[Zr+4].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O"}, {"compound_id": 3451475, "pref_name": "CYCLOHEX-3-ENYL(5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)METHANOL", "inchikey": "MULCOJZSXXNKSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O/c19-12(10-4-2-1-3-5-10)14-16-13(17-18-14)11-6-8-15-9-7-11/h1-2,6-10,12,19H,3-5H2,(H,16,17,18)", "smiles": "OC(C1CCC=CC1)c2nnc([nH]2)c3ccncc3"}, {"compound_id": 3456328, "pref_name": "(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME ", "inchikey": "UBLPAOGIIRWCOL-XDOYNYLZSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-14-8-9-15(2)19(12-14)24-13-16-6-4-5-7-17(16)20(22-23-3)18-10-11-25-21-18/h4-12H,13H2,1-3H3/b22-20-", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3439168, "pref_name": "N-[2-(4-CHLORO-PHENYL)-5-(3-NITRO-BENZYLIDENE)-4-OXOTHIAZOLIDIN-3YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "MZMVGRLEVUJXOU-ITYLOYPMSA-N", "inchi": "InChI=1S/C29H20ClN3O4S/c30-24-15-13-23(14-16-24)29-32(28(35)26(38-29)18-19-5-4-8-25(17-19)33(36)37)31-27(34)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-18,29H,(H,31,34)/b26-18-", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\2/SC(N(NC(=O)c3ccc(cc3)c4ccccc4)C2=O)c5ccc(Cl)cc5)c1"}, {"compound_id": 3261621, "pref_name": "ZOLEDRONATE", "inchikey": "XRASPMIURGNCCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)", "smiles": "OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O"}, {"compound_id": 3201531, "pref_name": "5-ETHYL-2-METHYLNONAN-1-AL", "inchikey": "VITZPKQAMWMVFA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-4-6-7-12(5-2)9-8-11(3)10-13/h10-12H,4-9H2,1-3H3", "smiles": "O=CC(C)CCC(CC)CCCC"}, {"compound_id": 3445491, "pref_name": "N-(4-(2-HYDROXY-3-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)PROPOXY)PHENYL)ACETAMIDE", "inchikey": "GLCDSMRSFSVQSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31F3N2O4/c1-20(34)32-23-10-14-25(15-11-23)36-19-24(35)18-33(2)17-16-27(21-6-4-3-5-7-21)37-26-12-8-22(9-13-26)28(29,30)31/h3-15,24,27,35H,16-19H2,1-2H3,(H,32,34)", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)CC(O)COc3ccc(NC(=O)C)cc3"}, {"compound_id": 3241275, "pref_name": "[1S-(1A,2\u00df,5A)]-6,6-DIMETHYLBICYCLO[3.1.1]HEPTANE-2-METHANOL", "inchikey": "LDWAIHWGMRVEFR-YIZRAAEISA-N", "inchi": "InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8+,9-/m0/s1", "smiles": "CC1(C)[C@@H]2CC[C@@H](CO)[C@@H]1C2"}, {"compound_id": 3209473, "pref_name": "PERFLUORO-3,6-DIOXAHEPTANOIC ACID", "inchikey": "PPWRLPJIHGWGFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5HF9O4/c6-2(7,1(15)16)17-3(8,9)4(10,11)18-5(12,13)14/h(H,15,16)", "smiles": "OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F"}, {"compound_id": 3441609, "pref_name": "(Z)-13-(ALLYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "FAMVZHLWKFYEEI-MNDPQUGUSA-N", "inchi": "InChI=1S/C17H30N2O2/c1-2-15-21-19-16-11-9-7-5-3-4-6-8-10-12-17(20)18-14-13-16/h2H,1,3-15H2,(H,18,20)/b19-16-", "smiles": "C=CCO\\N=C/1\\CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 3246603, "pref_name": "1,3-DIOXEPIN, 4,7-DIHYDRO-2-METHYL-2-(3-METHYLBUTYL)-", "inchikey": "FFANAZFONFVGKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-10(2)6-7-11(3)12-8-4-5-9-13-11/h4-5,10H,6-9H2,1-3H3", "smiles": "CC(C)CCC1(C)OCC=CCO1"}, {"compound_id": 3230858, "pref_name": "ZINC RICINOLEATE", "inchikey": "GAWWVVGZMLGEIW-GNNYBVKZSA-L", "inchi": "InChI=1S/2C18H34O3.Zn/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2/b2*12-9-;/t2*17-;/m11./s1", "smiles": "[Zn++].CCCCCC[C@@H](O)CC=C/CCCCCCCC([O-])=O.CCCCCC[C@@H](O)CC=C/CCCCCCCC([O-])=O"}, {"compound_id": 3442653, "pref_name": "2-AMINO-4-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-6-(PHENYLSULFANYL)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "GALZVQOWTIBWCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14ClN5S/c1-13-7-8-19-14(9-13)10-16(21(24)28-19)20-17(11-25)22(27)29-23(18(20)12-26)30-15-5-3-2-4-6-15/h2-10H,1H3,(H2,27,29)", "smiles": "Cc1ccc2nc(Cl)c(cc2c1)c3c(C#N)c(N)nc(Sc4ccccc4)c3C#N"}, {"compound_id": 3214213, "pref_name": "PHENOMORPHAN", "inchikey": "CFBQYWXPZVQQTN-QPTUXGOLSA-N", "inchi": "InChI=1/C24H29NO/c26-20-10-9-19-16-23-21-8-4-5-12-24(21,22(19)17-20)13-15-25(23)14-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,21,23,26H,4-5,8,11-16H2", "smiles": "OC1=CC=C2C(=C1)C34CCN(CCC=5C=CC=CC5)C(C2)C4CCCC3"}, {"compound_id": 3241686, "pref_name": "BENZENEETHANOL, .BETA.-METHYL-, 1-ACETATE", "inchikey": "RVPTTWAAIKMYAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3", "smiles": "CC(COC(C)=O)c1ccccc1"}, {"compound_id": 3249819, "pref_name": "1,4-BIS(N-ISOPROPYLAMINO)ANTHRAQUINONE", "inchikey": "BLFZMXOCPASACY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O2/c1-11(2)21-15-9-10-16(22-12(3)4)18-17(15)19(23)13-7-5-6-8-14(13)20(18)24/h5-12,21-22H,1-4H3", "smiles": "CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3214836, "pref_name": "BENZYLBIS(2-HYDROXYPROPYL)OCTADECYLAMMONIUM CHLORIDE", "inchikey": "WZQBRQMVLLLQII-UHFFFAOYSA-M", "inchi": "InChI=1/C31H58NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(26-29(2)33,27-30(3)34)28-31-23-20-19-21-24-31;/h19-21,23-24,29-30,33-34H,4-18,22,25-28H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].OC(C)C[N+](CC=1C=CC=CC1)(CCCCCCCCCCCCCCCCCC)CC(O)C"}, {"compound_id": 3233156, "pref_name": "[1R-(1A,3A,4A,6A)]-4,7,7-TRIMETHYLBICYCLO[4.1.0]HEPTAN-3-OL", "inchikey": "WHXOMZVLSNHION-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3", "smiles": "CC1CC2C(CC1O)C2(C)C"}, {"compound_id": 3454838, "pref_name": "(1S,2S,5S,6R,7R,8R,9R,12R)-6,12-BIS(ACETYLOXY)-5-(BENZOYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "RMIDTFWERXUJBF-DPYYALNYSA-N", "inchi": "InChI=1S/C37H42O12/c1-8-21(2)31(40)46-28-27-29(44-22(3)38)37(49-34(27,5)6)35(7,43)20-19-26(45-32(41)24-15-11-9-12-16-24)36(37,48-23(4)39)30(28)47-33(42)25-17-13-10-14-18-25/h8-18,26-30,43H,19-20H2,1-7H3/b21-8-/t26-,27+,28+,29+,30+,35-,36+,37-/m0/s1", "smiles": "C\\C=C(\\C)/C(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]3(OC(=O)C)[C@H](CC[C@](C)(O)[C@]34OC(C)(C)[C@H]1[C@H]4OC(=O)C)OC(=O)c5ccccc5"}, {"compound_id": 3429562, "pref_name": "RHODANINE-3-ACETIC ACID", "inchikey": "JGRMXPSUZIYDRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)", "smiles": "OC(=O)CN1C(=O)CSC1=S"}, {"compound_id": 3230563, "pref_name": "1-METHYL-2-THIOPHEN-2-YL-ETHYLAMINE", "inchikey": "NYVQQTOGYLBBDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NS/c1-6(8)5-7-3-2-4-9-7/h2-4,6H,5,8H2,1H3", "smiles": "CC(CC1=CC=CS1)N"}, {"compound_id": 3199485, "pref_name": "PROPANENITRILE, 3-[[2-(BENZOYLOXY)ETHYL]PHENYLAMINO]-", "inchikey": "UJTRMFNKHYGXDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O2/c19-12-7-13-20(17-10-5-2-6-11-17)14-15-22-18(21)16-8-3-1-4-9-16/h1-6,8-11H,7,13-15H2", "smiles": "O=C(OCCN(CCC#N)c1ccccc1)c1ccccc1"}, {"compound_id": 3431280, "pref_name": "N-(3-CHLOROPHENYL)-2-(4-HYDROXYBENZYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "JHSJPJMAQBYFJQ-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H12ClN3OS/c15-11-2-1-3-12(8-11)17-14(20)18-16-9-10-4-6-13(19)7-5-10/h1-9,19H,(H2,17,18,20)/b16-9+", "smiles": "Oc1ccc(\\C=N\\NC(=S)Nc2cccc(Cl)c2)cc1"}, {"compound_id": 3222168, "pref_name": "6-BENZYLOCTAHYDRO-1H-PYRROLO[3,4-B]PYRIDINE", "inchikey": "AFYZAHZKOFBVLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-3,5-6,13-15H,4,7-11H2", "smiles": "C(N1CC2CCCNC2C1)c1ccccc1"}, {"compound_id": 3196301, "pref_name": "METHYL 2-[(METHYLSULPHONYL)OXY]-5-NITROBENZOATE", "inchikey": "BDSHDAZYGZUZQM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9NO7S/c1-16-9(11)7-5-6(10(12)13)3-4-8(7)17-18(2,14)15/h3-5H,1-2H3", "smiles": "O=C(OC)C1=CC(=CC=C1OS(=O)(=O)C)[N+](=O)[O-]"}, {"compound_id": 3432745, "pref_name": "4-(2'-HYDROXY-5'-METHOXYPHENYL)-6-(3''-CHLOROPHENYL)-2-AMINOPYRIMIDINE ", "inchikey": "KDHAWTOPHYPVJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O2/c1-23-12-5-6-16(22)13(8-12)15-9-14(20-17(19)21-15)10-3-2-4-11(18)7-10/h2-9,22H,1H3,(H2,19,20,21)", "smiles": "COc1ccc(O)c(c1)c2cc(nc(N)n2)c3cccc(Cl)c3"}, {"compound_id": 3244303, "pref_name": "2,2'-DICHLORO-5,5'-DIMETHOXYBENZIDINE", "inchikey": "NRLUQVLHGAVXQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Cl2N2O2/c1-19-13-3-7(9(15)5-11(13)17)8-4-14(20-2)12(18)6-10(8)16/h3-6H,17-18H2,1-2H3", "smiles": "COc1cc(c(Cl)cc1N)c1cc(OC)c(N)cc1Cl"}, {"compound_id": 3447364, "pref_name": "DYSOXYLUMOLIDE B", "inchikey": "OSFKSHHBTMTSNU-KPXQBTEXSA-N", "inchi": "InChI=1S/C36H50O15/c1-15(2)26(39)32(44)50-20-11-22(38)48-13-18-24-29(42)28(41)23(17-8-9-47-12-17)36(24,7)31(51-33(45)27(40)16(3)4)30(43)25(18)35(20,6)19-10-21(37)49-14-34(19,5)46/h8-9,12,15-16,19-20,23,25-31,39-43,46H,10-11,13-14H2,1-7H3/t19-,20+,23+,25+,26?,27?,28+,29-,30+,31-,34+,35+,36-/m0/s1", "smiles": "CC(C)C(O)C(=O)O[C@@H]1CC(=O)OCC2=C3[C@H](O)[C@H](O)[C@@H](c4cocc4)[C@]3(C)[C@@H](OC(=O)C(O)C(C)C)[C@H](O)[C@@H]2[C@]1(C)[C@H]5CC(=O)OC[C@@]5(C)O"}, {"compound_id": 3444925, "pref_name": "N-(3-CYANO-4-(4-FLUOROPHENYL)-7,7-DIMETHYL-5-OXO-1-(4-SULFAMOYLPHENYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-2-YL)ACETAMIDE", "inchikey": "OYOHLJFHDHKHDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25FN4O4S/c1-15(32)30-25-20(14-28)23(16-4-6-17(27)7-5-16)24-21(12-26(2,3)13-22(24)33)31(25)18-8-10-19(11-9-18)36(29,34)35/h4-11,23H,12-13H2,1-3H3,(H,30,32)(H2,29,34,35)", "smiles": "CC(=O)NC1=C(C#N)C(C2=C(CC(C)(C)CC2=O)N1c3ccc(cc3)S(=O)(=O)N)c4ccc(F)cc4"}, {"compound_id": 3220695, "pref_name": "4-(3,5-DICHLOROANILINO)-3-HYDROXY-2,3-DIMETHYL-4-OXOBUTANOIC ACID", "inchikey": "VUXOPUXVQIDCPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13Cl2NO4/c1-6(10(16)17)12(2,19)11(18)15-9-4-7(13)3-8(14)5-9/h3-6,19H,1-2H3,(H,15,18)(H,16,17)", "smiles": "CC(C(O)=O)C(C)(O)C(=O)Nc1cc(Cl)cc(Cl)c1"}, {"compound_id": 3215414, "pref_name": "(2R-(2R*(4R*,8R*)))-3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-YL 2-ACETOXYBENZOATE", "inchikey": "ANTFEZADEMVYGA-DVEXYGBFSA-N", "inchi": "InChI=1S/C38H56O5/c1-25(2)15-12-16-26(3)17-13-18-27(4)19-14-23-38(9)24-22-32-30(7)35(28(5)29(6)36(32)43-38)42-37(40)33-20-10-11-21-34(33)41-31(8)39/h10-11,20-21,25-27H,12-19,22-24H2,1-9H3/t26-,27-,38-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)c3ccccc3OC(=O)C)c(C)c(C)c2O1"}, {"compound_id": 3458930, "pref_name": "2-AMINO-4-(2'-(4''-CHLOROPHENYLTHIO)QUINOLIN-3'-YL)-6-(PHENYLTHIO)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "IZRGULSMMWBTNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16ClN5S2/c29-18-10-12-20(13-11-18)36-27-21(14-17-6-4-5-9-24(17)33-27)25-22(15-30)26(32)34-28(23(25)16-31)35-19-7-2-1-3-8-19/h1-14H,(H2,32,34)", "smiles": "Nc1nc(Sc2ccccc2)c(C#N)c(c3cc4ccccc4nc3Sc5ccc(Cl)cc5)c1C#N"}, {"compound_id": 3426742, "pref_name": "1-(3-ACETYLSULFANYL-2-METHYL-PROPIONYL)-4-BENZYL-PYRROLIDINE-2-CARBOXYLIC ACID ", "inchikey": "OGZNUXCSEUPSEV-KCXAZCMYSA-N", "inchi": "InChI=1S/C18H23NO4S/c1-12(11-24-13(2)20)17(21)19-10-15(9-16(19)18(22)23)8-14-6-4-3-5-7-14/h3-7,12,15-16H,8-11H2,1-2H3,(H,22,23)/t12-,15+,16+/m1/s1", "smiles": "C[C@H](CSC(=O)C)C(=O)N1C[C@@H](Cc2ccccc2)C[C@H]1C(=O)O"}, {"compound_id": 3259027, "pref_name": "3,5-DIHYDROXY-4-((3,4,5-TRIHYDROXYBENZOYL)OXY)BENZOIC ACID", "inchikey": "OVPHIYQDYJLKEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O9/c15-7-3-6(4-8(16)11(7)19)14(22)23-12-9(17)1-5(13(20)21)2-10(12)18/h1-4,15-19H,(H,20,21)", "smiles": "OC(=O)c1cc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c(O)c1"}, {"compound_id": 3440998, "pref_name": "(5Z)-3(4-BROMOBENZYL)-5-(4-FLUOROBENZYLIDENE)-5H-FURAN-2-ONE", "inchikey": "QHHPSRWYSSRBGT-LICLKQGHSA-N", "inchi": "InChI=1S/C18H12BrFO2/c19-15-5-1-12(2-6-15)9-14-11-17(22-18(14)21)10-13-3-7-16(20)8-4-13/h1-8,10-11H,9H2/b17-10+", "smiles": "Fc1ccc(\\C=C/2\\OC(=O)C(=C2)Cc3ccc(Br)cc3)cc1"}, {"compound_id": 3432559, "pref_name": "3-((3,5-DIMETHYLPHENYLTHIO)METHYL)-N4,N5-DIISOPENTYLISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "QCCHRJICYRSHNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35N3O3S/c1-15(2)7-9-25-23(28)21-20(14-31-19-12-17(5)11-18(6)13-19)27-30-22(21)24(29)26-10-8-16(3)4/h11-13,15-16H,7-10,14H2,1-6H3,(H,25,28)(H,26,29)", "smiles": "CC(C)CCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCCC(C)C"}, {"compound_id": 3253235, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(4-IODOPHENOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "JDROCSGCMQVIRT-SDQGTYQYSA-N", "inchi": "InChI=1S/C12H13IO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1", "smiles": "c1cc(ccc1I)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3254721, "pref_name": "N,N-DIETHYL-4[(2,4-DINITROPHENYL)AZO]ANILINE", "inchikey": "MZKPZDRFDHZNND-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17N5O4/c1-3-19(4-2)13-7-5-12(6-8-13)17-18-15-10-9-14(20(22)23)11-16(15)21(24)25/h5-11H,3-4H2,1-2H3", "smiles": "O=N(=O)C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CC)C(=C1)N(=O)=O"}, {"compound_id": 3211294, "pref_name": "2,2,2-TRIFLUOROETHYL METHACRYLATE", "inchikey": "QTKPMCIBUROOGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7F3O2/c1-4(2)5(10)11-3-6(7,8)9/h1,3H2,2H3", "smiles": "CC(=C)C(=O)OCC(F)(F)F"}, {"compound_id": 3253944, "pref_name": "2-IODOMESITYLENE", "inchikey": "GTPNXFKONRIHRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11I/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3", "smiles": "Cc1cc(C)c(I)c(C)c1"}, {"compound_id": 3427210, "pref_name": "CINNAMALDEHYDE", "inchikey": "KJPRLNWUNMBNBZ-QPJJXVBHSA-N", "inchi": "InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+", "smiles": "O=C\\C=C\\c1ccccc1"}, {"compound_id": 3208874, "pref_name": "3-FLUORO-2,3-DIDEOXYGUANOSINE", "inchikey": "RTJUXLYUUDBAJN-KVQBGUIXSA-N", "inchi": "InChI=1S/C10H12FN5O3/c11-4-1-6(19-5(4)2-17)16-3-13-7-8(16)14-10(12)15-9(7)18/h3-6,17H,1-2H2,(H3,12,14,15,18)/t4-,5+,6+/m0/s1", "smiles": "NC1=NC(=O)c2ncn([C@H]3C[C@H](F)[C@@H](CO)O3)c2N1"}, {"compound_id": 3201513, "pref_name": "S-METHYL THIOBENZOATE", "inchikey": "RQVWTMCUTHKGCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "CSC(=O)c1ccccc1"}, {"compound_id": 3223008, "pref_name": "BUTYL-1,2,3,4-TETRAHYDRO-1-NAPHTHOL", "inchikey": "DEPHQOGHQQLGNM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O/c1-2-3-10-14(15)11-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,15H,2-3,6,8,10-11H2,1H3", "smiles": "OC1(C=2C=CC=CC2CCC1)CCCC"}, {"compound_id": 3455672, "pref_name": "2-(ALLYLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "WVDUSUCTPWTMBT-UXBLZVDNSA-N", "inchi": "InChI=1S/C7H9N3O2/c1-3-4-9-7(11)6(5-8)10-12-2/h3H,1,4H2,2H3,(H,9,11)/b10-6+", "smiles": "CO\\N=C(/C#N)\\C(=O)NCC=C"}, {"compound_id": 3259279, "pref_name": "2-FLUORO-3-NITROANILINE", "inchikey": "NGFSHIJLJGVNTO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5FN2O2/c7-6-4(8)2-1-3-5(6)9(10)11/h1-3H,8H2", "smiles": "O=[N+]([O-])C=1C=CC=C(N)C1F"}, {"compound_id": 3258722, "pref_name": "AMARANTH", "inchikey": "IPVTTYAHKXZGCQ-ZBJSNUHESA-N", "inchi": "InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-19+;;;", "smiles": "[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc2c(c1)C=C(C(=O)/C2=N/Nc3ccc(c4ccccc34)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3208551, "pref_name": "FLUOXASTROBIN", "inchikey": "UFEODZBUAFNAEU-NLRVBDNBSA-N", "inchi": "InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+", "smiles": "CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F"}, {"compound_id": 3199767, "pref_name": "CHLORANOCRYL", "inchikey": "VCBRBUKGTWLJOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl2NO/c1-6(2)10(14)13-7-3-4-8(11)9(12)5-7/h3-5H,1H2,2H3,(H,13,14)", "smiles": "CC(=C)C(=O)NC1=CC(=C(C=C1)Cl)Cl"}, {"compound_id": 3458819, "pref_name": "(E)-N'-(3-FLUOROBENZYLIDENE)-2-HYDROXY-4-METHYLBENZOHYDRAZIDE", "inchikey": "GUNOVVXTMHDHOI-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H13FN2O2/c1-10-5-6-13(14(19)7-10)15(20)18-17-9-11-3-2-4-12(16)8-11/h2-9,19H,1H3,(H,18,20)/b17-9+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2cccc(F)c2)c(O)c1"}, {"compound_id": 2320307, "pref_name": "EDETIC ACID", "inchikey": "KCXVZYZYPLLWCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)", "smiles": "O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O"}, {"compound_id": 3233612, "pref_name": "IN-F6L99", "inchikey": "LOYJZLKXTLAMJX-UHFFFAOYSA-N", "smiles": "CNC(=O)C1=CC(=NN1)Br"}, {"compound_id": 3438974, "pref_name": "2-(2,3,4-TRIMETHOXYSTYRYL)-5-NITRO-1H-BENZIMIDAZOLE", "inchikey": "BNXNMJXWOWFWLZ-WEVVVXLNSA-N", "inchi": "InChI=1S/C18H17N3O5/c1-24-15-8-4-11(17(25-2)18(15)26-3)5-9-16-19-13-7-6-12(21(22)23)10-14(13)20-16/h4-10H,1-3H3,(H,19,20)/b9-5+", "smiles": "COc1ccc(\\C=C\\c2nc3cc(ccc3[nH]2)[N+](=O)[O-])c(OC)c1OC"}, {"compound_id": 3438111, "pref_name": "N'-(3-(METHYLTHIO)BENZYLIDENE)-3,5-DINITROBENZOHYDRAZIDE", "inchikey": "QEDZVKCGOYZUPW-CXUHLZMHSA-N", "inchi": "InChI=1S/C15H12N4O5S/c1-25-14-4-2-3-10(5-14)9-16-17-15(20)11-6-12(18(21)22)8-13(7-11)19(23)24/h2-9H,1H3,(H,17,20)/b16-9+", "smiles": "CSc1cccc(\\C=N\\NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])c1"}, {"compound_id": 3457541, "pref_name": "N-BENZYL-4-BROMOANILINE", "inchikey": "AZLKZLKCCRFAAE-UHFFFAOYSA-N", "inchi": 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"inchikey": "HLYPWPGVFFDJHS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O8S2/c1-2-7-8-3-6(21(15,16)17)4-9(13)12(8)10(14)5-11(7)22(18,19)20/h3-5,13-14H,2H2,1H3,(H,15,16,17)(H,18,19,20)", "smiles": "O=S(=O)(O)C1=CC(O)=C2C(O)=CC(=C(C2=C1)CC)S(=O)(=O)O"}, {"compound_id": 3246821, "pref_name": "2-(4-METHYLPHENOXY)ETHANOL", "inchikey": "FFWXHQFJNOGDJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5,10H,6-7H2,1H3", "smiles": "Cc1ccc(OCCO)cc1"}, {"compound_id": 3208407, "pref_name": "P-CYANOBENZAMIDE", "inchikey": "FUKWTMJZHKZKFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H2,10,11)", "smiles": "NC(=O)c1ccc(cc1)C#N"}, {"compound_id": 3216773, "pref_name": "DIMETHYLZINC", "inchikey": "AXAZMDOAUQTMOW-UHFFFAOYSA-N", "inchi": "InChI=1/2CH3.Zn/h2*1H3;/rC2H6Zn/c1-3-2/h1-2H3", "smiles": "C[Zn]C"}, {"compound_id": 3213273, "pref_name": "2-(2,5-DICHLOROPHENYL)-2,4-DIHYDRO-4-[(2-METHOXYPHENYL)AZO]-5-METHYL-3H-PYRAZOL-3-ONE", "inchikey": 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"InChI=1/C22H17Cl2N5O6S2.Na/c1-13-21(22(25)29(28-13)18-12-14(36(30,31)32)10-11-15(18)23)27-26-17-7-3-5-9-20(17)37(33,34)35-19-8-4-2-6-16(19)24;/h2-12,25,28H,1H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(Cl)C(=C1)N2NC(=C(N=NC=3C=CC=CC3S(=O)(=O)OC=4C=CC=CC4Cl)C2=N)C"}, {"compound_id": 2322157, "pref_name": "SELITRECTINIB", "inchikey": "OEBIHOVSAMBXIB-SJKOYZFVSA-N", "inchi": "InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1", "smiles": "C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1"}, {"compound_id": 3433473, "pref_name": "(1S,4S,5R,9R,13R)-N-(2-AMINOETHYL)-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADEC-10-ENE-5-CARBOXAMIDE", "inchikey": "MZYGFIQGKSACEB-UMCIACNASA-N", "inchi": "InChI=1S/C22H34N2O/c1-15-13-22-10-7-17-20(2,18(22)6-5-16(15)14-22)8-4-9-21(17,3)19(25)24-12-11-23/h6,16-17H,1,4-5,7-14,23H2,2-3H3,(H,24,25)/t16?,17-,20+,21+,22+/m0/s1", "smiles": "C[C@]1(CCC[C@]2(C)[C@@H]1CC[C@@]34C[C@H](CC=C23)C(=C)C4)C(=O)NCCN"}, {"compound_id": 3456329, "pref_name": "(Z)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(ISOXAZOL-5-YL)METHANONE O-METHYL OXIME", "inchikey": "IYPXYBLSVCIOFX-XDOYNYLZSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-14-8-9-15(2)19(12-14)24-13-16-6-4-5-7-17(16)20(22-23-3)18-10-11-21-25-18/h4-12H,13H2,1-3H3/b22-20-", "smiles": "CO\\N=C(/c1oncc1)\\c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3221538, "pref_name": "5-METHYL-1H-IMIDAZOLE-4-CARBODITHIOIC ACID", "inchikey": "FWWVSTJJEPANBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2S2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)", "smiles": "Cc1c(nc[nH]1)C(=S)S"}, {"compound_id": 3460297, "pref_name": "4-METHYL-N-((2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)METHYL)ANILINE", "inchikey": "AHOCWKDWOUJNMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O2/c1-9-3-5-11(6-4-9)14-8-15-10(2)13-7-12(15)16(17)18/h3-7,14H,8H2,1-2H3", "smiles": "Cc1ccc(NCn2c(C)ncc2[N+](=O)[O-])cc1"}, {"compound_id": 3206536, "pref_name": "8-BROMOGUANOSINE 2',3',5'-TRIACETATE", "inchikey": "JLZCAXCVNVVXJL-IDTAVKCVSA-N", "inchi": "InChI=1/C16H18BrN5O8/c1-5(23)27-4-8-10(28-6(2)24)11(29-7(3)25)14(30-8)22-12-9(19-15(22)17)13(26)21-16(18)20-12/h8,10-11,14H,4H2,1-3H3,(H3,18,20,21,26)", "smiles": "O=C1NC(=NC2=C1N=C(Br)N2C3OC(COC(=O)C)C(OC(=O)C)C3OC(=O)C)N"}, {"compound_id": 3428435, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-BUTYL-3-(3,4-DIHYDROXYBENZYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "HYCLYWUJVPOOMJ-UQQQWYQISA-N", "inchi": "InChI=1S/C31H36N4O6/c1-4-6-8-28-32-18-24(34(28)19-21-9-12-23(13-10-21)30(39)41-3)17-25-29(38)33(15-7-5-2)31(40)35(25)20-22-11-14-26(36)27(37)16-22/h9-14,16-18,36-37H,4-8,15,19-20H2,1-3H3/b25-17-", "smiles": "CCCCN1C(=O)N(Cc2ccc(O)c(O)c2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3196817, "pref_name": "N,N'-ETHYLENEBIS(3-AMINO-4-METHOXYBENZENESULPHONAMIDE)", "inchikey": "SHIILERBXRETDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4O6S2/c1-25-15-5-3-11(9-13(15)17)27(21,22)19-7-8-20-28(23,24)12-4-6-16(26-2)14(18)10-12/h3-6,9-10,19-20H,7-8,17-18H2,1-2H3", "smiles": "COc1c(N)cc(cc1)S(=O)(=O)NCCNS(=O)(=O)c1cc(N)c(OC)cc1"}, {"compound_id": 3450273, "pref_name": "5-CHLORO-3-FLUORO-2-{4-[(R)-1-(5-ETHYLTHIO-1,3,4-OXADIAZOL-2-YL)ETHOXY]PHENOXY}PYRIDINE", "inchikey": "FXWNLFVESMEUDW-SNVBAGLBSA-N", "inchi": "InChI=1S/C17H15ClFN3O3S/c1-3-26-17-22-21-15(25-17)10(2)23-12-4-6-13(7-5-12)24-16-14(19)8-11(18)9-20-16/h4-10H,3H2,1-2H3/t10-/m1/s1", "smiles": "CCSc1oc(nn1)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2"}, {"compound_id": 3431383, "pref_name": "N-FERULOYL SEROTONIN", "inchikey": "WGHKJYWENWLOMY-XVNBXDOJSA-N", "inchi": "InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+", "smiles": "COc1cc(\\C=C\\C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O"}, {"compound_id": 2319220, "pref_name": "CETYL ALCOHOL", "inchikey": "BXWNKGSJHAJOGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCCCO"}, {"compound_id": 3199283, "pref_name": "2-PROPENAMIDE, 2-METHYL-N-[4-(PHENYLAMINO)PHENYL]-", "inchikey": "GFSJJVJWCAMZEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O/c1-12(2)16(19)18-15-10-8-14(9-11-15)17-13-6-4-3-5-7-13/h3-11,17H,1H2,2H3,(H,18,19)", "smiles": "CC(=C)C(=O)Nc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3240119, "pref_name": "(5OR8)-[[2,4-DIAMINO-5-[(4-SULPHOPHENYL)AZO]PHENYL]AZO]-(8OR5)-(PHENYLAZO)NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "AYEPURRLMUOWOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N8O6S2/c29-21-15-22(30)26(16-25(21)35-32-18-9-11-19(12-10-18)43(37,38)39)36-33-23-13-14-24(34-31-17-5-2-1-3-6-17)28-20(23)7-4-8-27(28)44(40,41)42/h1-16H,29-30H2,(H,37,38,39)(H,40,41,42)", "smiles": "Nc1cc(N)c(cc1N=Nc2ccc(cc2)[S](O)(=O)=O)N=Nc3ccc(N=Nc4ccccc4)c5c3cccc5[S](O)(=O)=O"}, {"compound_id": 3213070, "pref_name": "COSTACLAVINE", "inchikey": "VLMZMRDOMOGGFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3", "smiles": "CC1CC2C(CC3=CNC4=CC=CC2=C34)N(C)C1"}, {"compound_id": 3426621, "pref_name": "DIMETHYLACRYLSHIKONIN", "inchikey": "BATBOVZTQBLKIL-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1", "smiles": "CC(=CC[C@@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C"}, {"compound_id": 3214090, "pref_name": "ACETAMIDE, N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-[(2-CYANOETHYL)METHYLAMINO]-4-METHOXYPHENYL]-", "inchikey": "DRFGZSNORGHVNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18BrN7O6/c1-11(28)22-14-9-16(25(2)6-4-5-21)18(33-3)10-15(14)23-24-19-13(20)7-12(26(29)30)8-17(19)27(31)32/h7-10H,4,6H2,1-3H3,(H,22,28)/b24-23+", "smiles": "COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(C)CCC#N"}, {"compound_id": 3208885, "pref_name": "MEFENACET", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3", "smiles": "CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2"}, {"compound_id": 3436279, "pref_name": "N,N-DIMETHYL-4[3-(PYRIDIN-4-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]BENZENAMINE", "inchikey": "KHZSMQCHOZZYPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4/c1-20(2)14-5-3-12(4-6-14)15-11-16(19-18-15)13-7-9-17-10-8-13/h3-10,15,18H,11H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2)c3ccncc3"}, {"compound_id": 3457792, "pref_name": "2-AMINO-5-OXO-5-(4-OXO-2-O-TOLYLQUINAZOLIN-3(4H)-YL)PENTANOIC ACID", "inchikey": "OWCVLFILAPVRLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O4/c1-12-6-2-3-7-13(12)18-22-16-9-5-4-8-14(16)19(25)23(18)17(24)11-10-15(21)20(26)27/h2-9,15H,10-11,21H2,1H3,(H,26,27)", "smiles": "Cc1ccccc1C2=Nc3ccccc3C(=O)N2C(=O)CCC(N)C(=O)O"}, {"compound_id": 3436231, "pref_name": "4-(3-HYDROXY-PHENOXYMETHYL)-7-METHYLCOUMARIN", "inchikey": "QPZLQYLADJQHND-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O4/c1-11-5-6-15-12(8-17(19)21-16(15)7-11)10-20-14-4-2-3-13(18)9-14/h2-9,18H,10H2,1H3", "smiles": "Cc1ccc2C(=CC(=O)Oc2c1)COc3cccc(O)c3"}, {"compound_id": 2321353, "pref_name": "MIP-1095", "inchikey": "LFEGKCKGGNXWDV-KBPBESRZSA-N", "inchi": "InChI=1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1", "smiles": "O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(I)cc1)C(=O)O)C(=O)O"}, {"compound_id": 3123087, "pref_name": "E-7766", "inchikey": "YQSAUMRQALUWNS-VUCARUFASA-N", "inchi": "InChI=1S/C24H26F2N10O8P2S2/c25-13-17-11-5-39-46(38,48)44-18-12(6-40-45(37,47)43-17)42-24(14(18)26)36-10-34-16-20(30-8-32-22(16)36)28-4-2-1-3-27-19-15-21(31-7-29-19)35(9-33-15)23(13)41-11/h1-2,7-14,17-18,23-24H,3-6H2,(H,37,47)(H,38,48)(H,27,29,31)(H,28,30,32)/b2-1+/t11-,12-,13-,14-,17-,18-,23-,24-,45-,46+/m1/s1", "smiles": "O=[P@]1(S)OC[C@H]2O[C@@H]3[C@H](F)[C@@H]2O[P@](=O)(S)OC[C@H]2O[C@H]([C@H](F)[C@@H]2O1)n1cnc2c(ncnc21)NC/C=C/CNc1ncnc2c1ncn23"}, {"compound_id": 3234931, "pref_name": "DISODIUM 4-(11-METHYLDODECYL) 2-SULPHONATOSUCCINATE", "inchikey": "OIWWNPOXOOCGNM-UHFFFAOYSA-L", "inchi": "InChI=1/C17H32O7S.2Na/c1-14(2)11-9-7-5-3-4-6-8-10-12-24-16(18)13-15(17(19)20)25(21,22)23;;/h14-15H,3-13H2,1-2H3,(H,19,20)(H,21,22,23);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(OCCCCCCCCCCC(C)C)CC(C(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3203869, "pref_name": "A-METHYLPYRIDINE-3-METHANOL", "inchikey": "QMDUEBURHKSKDG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2-6,9H,1H3", "smiles": "OC(C=1C=NC=CC1)C"}, {"compound_id": 3260602, "pref_name": "NONANE-1,3-DIOL", "inchikey": "CGNJFUJNEYIYRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O2/c1-2-3-4-5-6-9(11)7-8-10/h9-11H,2-8H2,1H3", "smiles": "OCCC(O)CCCCCC"}, {"compound_id": 3253997, "pref_name": "ETHANOL, 2-[[2-CHLORO-4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]-", "inchikey": "YTUZNWQICJBTHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN4O3/c15-13-9-11(3-6-14(13)16-7-8-20)18-17-10-1-4-12(5-2-10)19(21)22/h1-6,9,16,20H,7-8H2/b18-17+", "smiles": "OCCNc1c(Cl)cc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3237557, "pref_name": "BUT-2-EN-1-OL", "inchikey": "WCASXYBKJHWFMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-", "smiles": "C/C=CCO"}, {"compound_id": 3238235, "pref_name": "2,3,4,4A,9,9A-HEXAHYDRO-1H-CARBAZOLE", "inchikey": "HYKFPJAARRNNRX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,10,12-13H,2,4,6,8H2", "smiles": "C=1C=CC2=C(C1)NC3CCCCC23"}, {"compound_id": 3224043, "pref_name": "2-[(3-CYCLOHEXYL-3-HYDROXYPROPYL)AMINO]NONANEDIOIC ACID", "inchikey": "LXBFYJPGFHKQAK-UHFFFAOYSA-N", "inchi": "InChI=1/C18H33NO5/c20-16(14-8-4-3-5-9-14)12-13-19-15(18(23)24)10-6-1-2-7-11-17(21)22/h14-16,19-20H,1-13H2,(H,21,22)(H,23,24)", "smiles": "O=C(O)CCCCCCC(NCCC(O)C1CCCCC1)C(=O)O"}, {"compound_id": 3239403, "pref_name": "PYRAZINE, 2,3-DIHYDRO-5,6-DI-2-PYRIDINYL-", "inchikey": "QGRHYAPZGPPUEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4/c1-3-7-15-11(5-1)13-14(18-10-9-17-13)12-6-2-4-8-16-12/h1-8H,9-10H2", "smiles": "C1CN=C(c2ncccc2)C(=N1)c1ccccn1"}, {"compound_id": 3256718, "pref_name": "BENZYL HYDROGEN PHENYLMALONATE", "inchikey": "QSBAHMROFICXDC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14O4/c17-15(18)14(13-9-5-2-6-10-13)16(19)20-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)", "smiles": "O=C(O)C(C(=O)OCC=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3247451, "pref_name": "HYDROXYUNDECANOIC ACID", "inchikey": "UHZWUNLTEZCDMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O3/c1-10(12)8-6-4-2-3-5-7-9-11(13)14/h10,12H,2-9H2,1H3,(H,13,14)", "smiles": "CC(O)CCCCCCCCC(O)=O"}, {"compound_id": 2319361, "pref_name": "DURLOBACTAM SODIUM", "inchikey": "WHHNOICWPZIYKI-IBTYICNHSA-M", "inchi": "InChI=1S/C8H11N3O6S.Na/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16;/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16);/q;+1/p-1/t5-,6+;/m1./s1", "smiles": "CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)=O.[Na+]"}, {"compound_id": 3250623, "pref_name": "TRIS[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)PHENYL]PHOSPHINE", "inchikey": "FQHAQDHIVUWHLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H24F39P/c43-25(44,28(49,50)31(55,56)34(61,62)37(67,68)40(73,74)75)16-13-19-1-7-22(8-2-19)82(23-9-3-20(4-10-23)14-17-26(45,46)29(51,52)32(57,58)35(63,64)38(69,70)41(76,77)78)24-11-5-21(6-12-24)15-18-27(47,48)30(53,54)33(59,60)36(65,66)39(71,72)42(79,80)81/h1-12H,13-18H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(C=C1)P(C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3230482, "pref_name": "METHYL 7-{4-[2-(2-HYDROXYETHOXY)ETHOXY]PHENYL}HEPTANOATE", "inchikey": "RRPVDZMCSBPRCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O5/c1-21-18(20)7-5-3-2-4-6-16-8-10-17(11-9-16)23-15-14-22-13-12-19/h8-11,19H,2-7,12-15H2,1H3", "smiles": "O=C(OC)CCCCCCc1ccc(OCCOCCO)cc1"}, {"compound_id": 3237374, "pref_name": "OXINE-COPPER", "inchikey": "YXLXNENXOJSQEI-UHFFFAOYSA-L", "smiles": "c1c2cccc([O-])c2ncc1.[Cu+2].c1c2c(ncc1)c(ccc2)[O-]"}, {"compound_id": 3448402, "pref_name": "S,S'-4-[1-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]-BIS(THIOACETATE)", "inchikey": "PLMGSOICBGBPPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO2S2/c1-8(12)14-6-5-10(7-11(3)4)15-9(2)13/h10H,5-7H2,1-4H3", "smiles": "CN(C)CC(CCSC(=O)C)SC(=O)C"}, {"compound_id": 3234379, "pref_name": "1-[(4-HYDROXYPHENYL)AMINO]-4-[(3,3,5-TRIMETHYLCYCLOHEXYL)AMINO]ANTHRAQUINONE", "inchikey": "PSBKGZRXQNIMEW-UHFFFAOYSA-N", "inchi": "InChI=1/C29H30N2O3/c1-17-14-19(16-29(2,3)15-17)31-24-13-12-23(30-18-8-10-20(32)11-9-18)25-26(24)28(34)22-7-5-4-6-21(22)27(25)33/h4-13,17,19,30-32H,14-16H2,1-3H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(O)C=C4)C13)NC5CC(C)CC(C)(C)C5"}, {"compound_id": 3223338, "pref_name": "TEMATROPIUM METILSULFATE", "inchikey": "KUUJTAUBFSBFAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28NO4/c1-4-24-19(22)18(14-8-6-5-7-9-14)20(23)25-17-12-15-10-11-16(13-17)21(15,2)3/h5-9,15-18H,4,10-13H2,1-3H3/q+1", "smiles": "CCOC(=O)C(C(=O)OC1CC2CCC(C1)[N+]2(C)C)c3ccccc3.CO[S]([O-])(=O)=O"}, {"compound_id": 3452613, "pref_name": "5-CHLORO-2-[4-(1-METHANESULFONYL-2-OXO-5-TRIFLUOROMETHOXY-1,2-DIHYDRO-INDOL-3-YLIDENEAMINO)-2-METHYL-PHENYL]-ISOINDOLE-1,3-DIONE", "inchikey": "BSWIPZYDEUPHRX-OFWBYEQRSA-N", "inchi": "InChI=1S/C25H15ClF3N3O6S/c1-12-9-14(4-7-19(12)31-22(33)16-6-3-13(26)10-17(16)23(31)34)30-21-18-11-15(38-25(27,28)29)5-8-20(18)32(24(21)35)39(2,36)37/h3-11H,1-2H3/b30-21-", "smiles": "Cc1cc(ccc1N2C(=O)c3ccc(Cl)cc3C2=O)\\N=C\\4/C(=O)N(c5ccc(OC(F)(F)F)cc45)S(=O)(=O)C"}, {"compound_id": 3233738, "pref_name": "2-HYDROXYPROPYL 2-ETHYLHEXANOATE", "inchikey": "RCYYLBZELJCFBT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O3/c1-4-6-7-10(5-2)11(13)14-8-9(3)12/h9-10,12H,4-8H2,1-3H3", "smiles": "O=C(OCC(O)C)C(CC)CCCC"}, {"compound_id": 3222793, "pref_name": "2-AMINOCYCLOPENTANEMETHYLAMINE", "inchikey": "SRGQQZYVZFJYHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14N2/c7-4-5-2-1-3-6(5)8/h5-6H,1-4,7-8H2", "smiles": "NCC1CCCC1N"}, {"compound_id": 3440128, "pref_name": "3,3-DIETHYL-4,5-DIHYDRO-5-(4-[2-CYANOPHENYL]PIPERAZINYLMETHYL)-2(3H)-FURANONE", "inchikey": "BCJJUBITTUDCIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O2/c1-3-20(4-2)13-17(25-19(20)24)15-22-9-11-23(12-10-22)18-8-6-5-7-16(18)14-21/h5-8,17H,3-4,9-13,15H2,1-2H3", "smiles": "CCC1(CC)CC(CN2CCN(CC2)c3ccccc3C#N)OC1=O"}, {"compound_id": 3442626, "pref_name": "ETHYL 2-(5-(4-ACETOXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "KSOLVXLFNSNDHQ-JYRVWZFOSA-N", "inchi": "InChI=1S/C16H15NO6S/c1-3-22-14(19)9-17-15(20)13(24-16(17)21)8-11-4-6-12(7-5-11)23-10(2)18/h4-8H,3,9H2,1-2H3/b13-8-", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C/c2ccc(OC(=O)C)cc2)\\C1=O"}, {"compound_id": 3231110, "pref_name": "METHYL 4-METHOXYACETOACETATE", "inchikey": "QGBPKJFJAVDUNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-9-4-5(7)3-6(8)10-2/h3-4H2,1-2H3", "smiles": "COCC(=O)CC(=O)OC"}, {"compound_id": 3199379, "pref_name": "1,3-BENZODIOXOL-5-AMINE", "inchikey": "XGNXYCFREOZBOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4,8H2", "smiles": "Nc1ccc2OCOc2c1"}, {"compound_id": 3241346, "pref_name": "6-CHLOROCHROMAN-4-ONE", "inchikey": "LLTDYHFVIVSQPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2", "smiles": "Clc1cc2c(OCCC2=O)cc1"}, {"compound_id": 3238596, "pref_name": "[1,1'-BIPHENYL]-AR,3-DIOL", "inchikey": "VZQSBJKDSWXLKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8,13-14H", "smiles": "OC1=CC(=CC=C1)C1=CC(O)=CC=C1"}, {"compound_id": 3439829, "pref_name": "N-(3-((E)-3-(3-BROMO-2,4,6-TRIMETHOXYPHENYL)ACRYLOYL)PHENYL)-4-METHOXYBENZAMIDE", "inchikey": "IZPCLEUANGPMAP-OUKQBFOZSA-N", "inchi": "InChI=1S/C26H24BrNO6/c1-31-19-10-8-16(9-11-19)26(30)28-18-7-5-6-17(14-18)21(29)13-12-20-22(32-2)15-23(33-3)24(27)25(20)34-4/h5-15H,1-4H3,(H,28,30)/b13-12+", "smiles": "COc1ccc(cc1)C(=O)Nc2cccc(c2)C(=O)\\C=C\\c3c(OC)cc(OC)c(Br)c3OC"}, {"compound_id": 3446498, "pref_name": "7-OCTADECYLOXYCOUMARIN", "inchikey": "IZYWGMYGFTUXGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-25-20-18-24-19-21-27(28)30-26(24)23-25/h18-21,23H,2-17,22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3443175, "pref_name": "4-(4-CHLOROBENZYLIDENEAMINO)-3-HYDROXYNAPHTHALENE-1-SULFONIC ACID", "inchikey": "NKLHJJLFMVQGFP-VXLYETTFSA-N", "inchi": "InChI=1S/C17H12ClNO4S/c18-12-7-5-11(6-8-12)10-19-17-14-4-2-1-3-13(14)16(9-15(17)20)24(21,22)23/h1-10,20H,(H,21,22,23)/b19-10+", "smiles": "Oc1cc(c2ccccc2c1\\N=C\\c3ccc(Cl)cc3)S(=O)(=O)O"}, {"compound_id": 3254784, "pref_name": "2,3,4,6,7,8-HEXABROMODIBENZOFURAN", "inchikey": "GKJPDCOZDNSVRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H", "smiles": "BrC1=C(Br)C(Br)=C2OC3=C(Br)C(Br)=C(Br)C=C3C2=C1"}, {"compound_id": 3231241, "pref_name": "ALLYL 2-CHLOROPROPIONATE", "inchikey": "FDCTVCOKDZZPRP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9ClO2/c1-3-4-9-6(8)5(2)7/h3,5H,1,4H2,2H3", "smiles": "O=C(OCC=C)C(Cl)C"}, {"compound_id": 3433830, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-CHLOROBENZOATE", "inchikey": "QTXGUZKYOFYWML-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10BrCl2F3N2O2/c21-16-14(9-27)17(11-5-7-12(22)8-6-11)28(18(16)20(24,25)26)10-30-19(29)13-3-1-2-4-15(13)23/h1-8H,10H2", "smiles": "FC(F)(F)c1c(Br)c(C#N)c(c2ccc(Cl)cc2)n1COC(=O)c3ccccc3Cl"}, {"compound_id": 3203120, "pref_name": "OCTYL 2-METHYLBUTYRATE", "inchikey": "BCOJVEMHTBSAOE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3", "smiles": "O=C(OCCCCCCCC)C(C)CC"}, {"compound_id": 3456384, "pref_name": "METHYLANGOLENSATE MW", "inchikey": "TWLWWRUZVFAXLO-ALDQEKEFSA-N", "inchi": "InChI=1S/C25H28O8/c1-12-13-5-6-15-22(14-7-8-31-23(14)29)32-20(28)11-25(12,15)33-17-10-18(26)24(2,3)16(21(13)17)9-19(27)30-4/h5-7,13,15-17,21-22H,1,8-11H2,2-4H3/t13-,15-,16+,17-,21-,22?,25+/m0/s1", "smiles": "COC(=O)C[C@@H]1[C@H]2[C@H](CC(=O)C1(C)C)O[C@@]34CC(=O)OC([C@@H]3C=C[C@H]2C4=C)C5=CCOC5=O"}, {"compound_id": 3218364, "pref_name": "FURAN-3,4-DIYLDIMETHANOL", "inchikey": "RNKXUVJWMOMTHV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O3/c7-1-5-3-9-4-6(5)2-8/h3-4,7-8H,1-2H2", "smiles": "OCC1=COC=C1CO"}, {"compound_id": 3426772, "pref_name": "(4AS,5S,6S,8AS)-2-BENZYL-5,8A-DIMETHYL-DECAHYDRO-ISOQUINOLIN-6-OL ", "inchikey": "WOBWPNVQJOHAFG-LEUOFYLZSA-N", "inchi": "InChI=1S/C18H27NO/c1-14-16-9-11-19(12-15-6-4-3-5-7-15)13-18(16,2)10-8-17(14)20/h3-7,14,16-17,20H,8-13H2,1-2H3/t14-,16-,17-,18+/m0/s1", "smiles": "C[C@@H]1[C@@H](O)CC[C@]2(C)CN(Cc3ccccc3)CC[C@@H]12"}, {"compound_id": 3195677, "pref_name": "O-VINYLTOLUENE", "inchikey": "NVZWEEGUWXZOKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10/c1-3-9-7-5-4-6-8(9)2/h3-7H,1H2,2H3", "smiles": "Cc1c(C=C)cccc1"}, {"compound_id": 3428843, "pref_name": "N-[4-(3-BUTYL-5-FURAN-2-YL-[1,2,4]TRIAZOL-4-YLMETHYL)-PHENYL]-PHTHALAMIC ACID ", "inchikey": "CAUCVQJKOWONGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N4O4/c1-2-3-10-22-27-28-23(21-9-6-15-33-21)29(22)16-17-11-13-18(14-12-17)26-24(30)19-7-4-5-8-20(19)25(31)32/h4-9,11-15H,2-3,10,16H2,1H3,(H,26,30)(H,31,32)", "smiles": "CCCCc1nnc(c2occc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3216909, "pref_name": "3-CHLOROBUT-1-YNE", "inchikey": "PZFBULOUMNPBFA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5Cl/c1-3-4(2)5/h1,4H,2H3", "smiles": "ClC(C#C)C"}, {"compound_id": 3216971, "pref_name": "9,10-ANTHRACENEDIONE, 1-(PHENYLTHIO)-", "inchikey": "FPRGJFFNVANESG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O2S/c21-19-14-9-4-5-10-15(14)20(22)18-16(19)11-6-12-17(18)23-13-7-2-1-3-8-13/h1-12H", "smiles": "O=C1c2c(cccc2)C(=O)c2c1cccc2Sc1ccccc1"}, {"compound_id": 3452259, "pref_name": "5-(PYRIDIN-2-YLMETHYLIDENE)-2-(PHENYLIMINO)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "KMUNYDQXPADQKG-RAXLEYEMSA-N", "inchi": "InChI=1S/C15H11N3OS/c19-14-13(10-12-8-4-5-9-16-12)20-15(18-14)17-11-6-2-1-3-7-11/h1-10H,(H,17,18,19)/b13-10-", "smiles": "O=C1N\\C(=N\\c2ccccc2)\\S/C/1=C\\c3ccccn3"}, {"compound_id": 3254081, "pref_name": "4-DIMETHYLAMINO-4'-NITROSTILBENE", "inchikey": "NVLSIZITFJRWPY-ONEGZZNKSA-N", "inchi": "InChI=1S/C16H16N2O2/c1-17(2)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(19)20/h3-12H,1-2H3/b4-3+", "smiles": "CN(C)c1ccc(C=Cc2ccc(cc2)[N+]([O-])=O)cc1"}, {"compound_id": 3225184, "pref_name": "1,1'-(DIMETHOXYMETHYLENE)BISBENZENE", "inchikey": "NYRVXYOKUZSUDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O2/c1-16-15(17-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3", "smiles": "COC(OC)(c1ccccc1)c1ccccc1"}, {"compound_id": 3436500, "pref_name": "N'-(2-ETHOXY-3-((4-METHYLPIPERAZIN-1-YL)METHYL)BENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "QRHSOLJOXBQSAM-HAHDFKILSA-N", "inchi": "InChI=1S/C21H27N5O2/c1-3-28-20-18(15-23-24-21(27)17-7-9-22-10-8-17)5-4-6-19(20)16-26-13-11-25(2)12-14-26/h4-10,15H,3,11-14,16H2,1-2H3,(H,24,27)/b23-15-", "smiles": "CCOc1c(CN2CCN(C)CC2)cccc1\\C=N/NC(=O)c3ccncc3"}, {"compound_id": 3436373, "pref_name": "4-(5-CHLORO-1H-BENZO[D]IMIDAZOL-2-YL)-7-METHYLTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "FVUIKRLNPAQZSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClN6/c1-9-2-5-15-10(6-9)7-12(17-21-22-23-24(15)17)16-19-13-4-3-11(18)8-14(13)20-16/h2-8H,1H3,(H,19,20)", "smiles": "Cc1ccc2c(c1)cc(c3nc4cc(Cl)ccc4[nH]3)c5nnnn25"}, {"compound_id": 3230648, "pref_name": "(Z)-N-OCTADECYL-9-OCTADECENAMIDE", "inchikey": "VZGOTNLOZGRSJA-ZZEZOPTASA-N", "inchi": "InChI=1/C36H71NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-35H2,1-2H3,(H,37,38)", "smiles": "O=C(NCCCCCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 2320383, "pref_name": "RX-518", "inchikey": "IDRGFNPZDVBSSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28F2N6O2/c1-2-25(39)33-21-7-3-5-19(17-21)22-8-4-6-20-18-32-29(35-28(20)22)34-23-9-10-24(27(31)26(23)30)37-13-11-36(12-14-37)15-16-38/h2-10,17-18,38H,1,11-16H2,(H,33,39)(H,32,34,35)", "smiles": "C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1"}, {"compound_id": 3197756, "pref_name": "BETHOXYCAINE", "inchikey": "CXYOBRKOFHQONJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32N2O4/c1-4-7-11-24-18-9-8-16(15-17(18)20)19(22)25-14-13-23-12-10-21(5-2)6-3/h8-9,15H,4-7,10-14,20H2,1-3H3", "smiles": "CCCCOc1ccc(cc1N)C(=O)OCCOCCN(CC)CC"}, {"compound_id": 3431803, "pref_name": "6-BROMO-1-HEXANOL", "inchikey": "FCMCSZXRVWDVAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2", "smiles": "OCCCCCCBr"}, {"compound_id": 3220852, "pref_name": "3,6,9,12,15,18-HEXAOXAICOSAN-1-OL", "inchikey": "UKXKPKBTMYNOFS-UHFFFAOYSA-N", "smiles": "CCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3199729, "pref_name": "GERMACRENE B", "inchikey": "GXEGJTGWYVZSNR-OMQMMEOVSA-N", "inchi": "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9-", "smiles": "CC(C)=C1CCC(=C/CCC(=C/C1)/C)/C"}, {"compound_id": 3237119, "pref_name": "NICOTINYL ALCOHOL", "inchikey": "MVQVNTPHUGQQHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2", "smiles": "OCc1cccnc1"}, {"compound_id": 3236745, "pref_name": "LAMOTRIGINE 2-N-GLUCURONIDE", "inchikey": "IEVMENHZPOWVGO-XPORZQOISA-O", "inchi": "InChI=1S/C15H15Cl2N5O6/c16-5-3-1-2-4(6(5)17)7-12(18)20-15(19)22(21-7)13-10(25)8(23)9(24)11(28-13)14(26)27/h1-3,8-11,13,23-25H,(H4,18,19,20,26,27)/p+1/t8-,9-,10+,11-,13+/m0/s1", "smiles": "Nc1nc(N)[n+](nc1-c1cccc(Cl)c1Cl)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O"}, {"compound_id": 3249499, "pref_name": "ITROCINONIDE", "inchikey": "GCELVROFGZYBHY-ZDJMXOPYSA-N", "inchi": "InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17-,18-,20-,21-,22+,23+,26-,27-,28?,29-/m0/s1", "smiles": "CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)C4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)O[C@H](C)OC(=O)OCC"}, {"compound_id": 2320328, "pref_name": "ALCURONIUM CHLORIDE", "inchikey": "CPYGBGOXCJJJGC-GKLGUMFISA-L", "inchi": "InChI=1S/C44H50N4O2.2ClH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1", "smiles": "C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-]"}, {"compound_id": 3221928, "pref_name": "3-(1-PIPERAZINYL)-1,2-BENZISOTHIAZOLE", "inchikey": "KRDOFMHJLWKXIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2", "smiles": "C1CN(CCN1)c1nsc2ccccc12"}, {"compound_id": 3217523, "pref_name": "2-ANTHRACENESULFONIC ACID, 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-", "inchikey": "PZSHANOBYYVNEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO5S/c15-12-10(21(18,19)20)6-5-9-11(12)14(17)8-4-2-1-3-7(8)13(9)16/h1-6H,15H2,(H,18,19,20)", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2ccc1S(=O)(=O)O"}, {"compound_id": 3438906, "pref_name": "2-(3,4-DIMETHOXY-PHENYL)-3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-5-(4-PYRIDIN-2-YL-PIPERAZIN-1-YLMETHYL)-THIAZOLIDIN-4-ONE", "inchikey": "DEHAHKKDJRYULL-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H43N9O6S/c1-26-22-37(52)57-33-24-30(14-15-31(26)33)56-42-46-40(45-41(47-42)48(2)3)44-28-10-12-29(13-11-28)51-38(53)35(58-39(51)27-9-16-32(54-4)34(23-27)55-5)25-49-18-20-50(21-19-49)36-8-6-7-17-43-36/h6-17,22-24,35,39H,18-21,25H2,1-5H3,(H,44,45,46,47)", "smiles": "COc1ccc(cc1OC)C2SC(CN3CCN(CC3)c4ccccn4)C(=O)N2c5ccc(Nc6nc(Oc7ccc8C(=CC(=O)Oc8c7)C)nc(n6)N(C)C)cc5"}, {"compound_id": 3432884, "pref_name": "5-(4-CHLOROPHENYL)-3-(4-METHOXYPHENYL)ISOXAZOLE ", "inchikey": "UNUIPRJEZZQZLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNO2/c1-19-14-8-4-11(5-9-14)15-10-16(20-18-15)12-2-6-13(17)7-3-12/h2-10H,1H3", "smiles": "COc1ccc(cc1)c2cc(on2)c3ccc(Cl)cc3"}, {"compound_id": 3428085, "pref_name": "2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)-3-(6-(THIOPHEN-2-YL)PYRIDIN-3-YL)PROPANOIC ACID ", "inchikey": "XAGKYUKUIURART-NNBQYGFHSA-N", "inchi": "InChI=1S/C23H29N3O4S2/c1-14(2)19(31)20(27)26-23(9-3-4-10-23)22(30)25-17(21(28)29)12-15-7-8-16(24-13-15)18-6-5-11-32-18/h5-8,11,13-14,17,19,31H,3-4,9-10,12H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t17?,19-/m0/s1", "smiles": "CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(nc2)c3cccs3)C(=O)O"}, {"compound_id": 2323783, "pref_name": "ACIPIMOX", "inchikey": "DJQOOSBJCLSSEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)", "smiles": "Cc1cnc(C(=O)O)c[n+]1[O-]"}, {"compound_id": 3198970, "pref_name": "P-((1-OXOALLYL)AMINO)BENZOIC ACID", "inchikey": "MNIDYHCRWJBKLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3/c1-2-9(12)11-8-5-3-7(4-6-8)10(13)14/h2-6H,1H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)c1ccc(NC(=O)C=C)cc1"}, {"compound_id": 3214951, "pref_name": "DIALLYLDIMETHYLAMMONIUM CHLORIDE", "inchikey": "GQOKIYDTHHZSCJ-UHFFFAOYSA-M", "smiles": "[Cl-].C[N+](C)(CC=C)CC=C"}, {"compound_id": 3236799, "pref_name": "5-(ANTHRAQUINON-1-YLAZO)BARBITURIC ACID", "inchikey": "MBOXEZSDSMZDMX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H10N4O5/c23-14-8-4-1-2-5-9(8)15(24)12-10(14)6-3-7-11(12)21-22-13-16(25)19-18(27)20-17(13)26/h1-7,13H,(H2,19,20,25,26,27)", "smiles": "O=C1NC(=O)C(N=NC2=CC=CC=3C(=O)C=4C=CC=CC4C(=O)C23)C(=O)N1"}, {"compound_id": 3213426, "pref_name": "TRANS-1-BUTOXY-4-(4-PROPYLCYCLOHEXYL)BENZENE", "inchikey": "BPVJENLMEMWFBW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H30O/c1-3-5-15-20-19-13-11-18(12-14-19)17-9-7-16(6-4-2)8-10-17/h11-14,16-17H,3-10,15H2,1-2H3", "smiles": "O(C1=CC=C(C=C1)C2CCC(CCC)CC2)CCCC"}, {"compound_id": 3432586, "pref_name": "DACTHAL", "inchikey": "NPOJQCVWMSKXDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3", "smiles": "COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl"}, {"compound_id": 3214216, "pref_name": "3-METHYL-2-SULPHONATOBENZOTHIAZOLIUM", "inchikey": "FIJVCJCTVIZODF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7NO3S2/c1-9-6-4-2-3-5-7(6)13-8(9)14(10,11)12/h2-5H,1H3", "smiles": "O=S(=O)([O-])C=1SC=2C=CC=CC2[N+]1C"}, {"compound_id": 3255399, "pref_name": "PROPANE, 1-(ETHENYLOXY)-", "inchikey": "OVGRCEFMXPHEBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-3-5-6-4-2/h4H,2-3,5H2,1H3", "smiles": "CCCOC=C"}, {"compound_id": 3261333, "pref_name": "SODIUM 3-[[4-[(4-HYDROXYPHENYL)AZO]-1-NAPHTHYL]AZO]BENZENESULPHONATE", "inchikey": "JERQGCCANBFCPP-UHFFFAOYSA-M", "inchi": "InChI=1/C22H16N4O4S.Na/c27-17-10-8-15(9-11-17)23-25-21-12-13-22(20-7-2-1-6-19(20)21)26-24-16-4-3-5-18(14-16)31(28,29)30;/h1-14,27H,(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC3=CC=C(O)C=C3)C=4C=CC=CC24)C1"}, {"compound_id": 3452137, "pref_name": "N-(4-(4-(3-BENZYL-1-ETHYLUREIDO)PIPERIDIN-1-YL)-2-PHENYLBUTYL)-N-METHYLBENZENESULFONAMIDE", "inchikey": "QNNMDPWUCCMRER-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H42N4O3S/c1-3-36(32(37)33-25-27-13-7-4-8-14-27)30-20-23-35(24-21-30)22-19-29(28-15-9-5-10-16-28)26-34(2)40(38,39)31-17-11-6-12-18-31/h4-18,29-30H,3,19-26H2,1-2H3,(H,33,37)", "smiles": "CCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)NCc4ccccc4"}, {"compound_id": 3239649, "pref_name": "PROCYMIDONE", "inchikey": "QXJKBPAVAHBARF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3", "smiles": "Clc1cc(cc(Cl)c1)N2C(=O)C3(CC3(C2=O)C)C"}, {"compound_id": 3194685, "pref_name": "HENICOSAN-11-ONE", "inchikey": "DOACSXJVHDTDSG-UHFFFAOYSA-N", "inchi": "InChI=1/C21H42O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3", "smiles": "O=C(CCCCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3255852, "pref_name": "4-ISOPROPYL-M-PHENYLENEDIAMINE", "inchikey": "IPDXWXPSCKSIII-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6H,10-11H2,1-2H3", "smiles": "CC(C)c1c(N)cc(N)cc1"}, {"compound_id": 3458155, "pref_name": "1-(3-METHOXY)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "ZBDBDWXOEVXPLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N6O/c1-24-11-6-4-5-10(9-11)15-20-22-17-21-19-14-12-7-2-3-8-13(12)18-16(14)23(15)17/h2-9,18H,1H3", "smiles": "COc1cccc(c1)c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3444681, "pref_name": "4-(4-CHLORO-2-BUTYNYLTHIO)-3-(4-HYDROXY-2-BUTYNYLTHIO)QUINOLINE", "inchikey": "MIJAVZCRGZJNEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClNOS2/c18-9-3-5-12-22-17-14-7-1-2-8-15(14)19-13-16(17)21-11-6-4-10-20/h1-2,7-8,13,20H,9-12H2", "smiles": "OCC#CCSc1cnc2ccccc2c1SCC#CCCl"}, {"compound_id": 3193604, "pref_name": "N,N-DIETHYL-3-METHYL-4-[(5-PHENYL-1H-PYRAZOL-3-YL)AZO]ANILINE", "inchikey": "XNKQOXQNQKLHLN-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23N5/c1-4-25(5-2)17-11-12-18(15(3)13-17)21-23-20-14-19(22-24-20)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3,(H,22,24)", "smiles": "CCN(CC)c3ccc(N=Nc1cc(nn1)c2ccccc2)c(C)c3"}, {"compound_id": 3223826, "pref_name": "(+)-FUMARICINE", "inchikey": "QDNMFIYGVRUVCE-LEWJYISDSA-N", "smiles": "CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC"}, {"compound_id": 3437296, "pref_name": "2-(4-METHOXYPHENYL)-5-PHENYL-6-P-TOLYLIMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "UGONOLXSZPIODF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19N3OS/c1-16-8-10-17(11-9-16)21-22(18-6-4-3-5-7-18)27-24(25-21)29-23(26-27)19-12-14-20(28-2)15-13-19/h3-15H,1-2H3", "smiles": "COc1ccc(cc1)c2nn3c(c4ccccc4)c(nc3s2)c5ccc(C)cc5"}, {"compound_id": 3255999, "pref_name": "2-BROMO-3-(TRIFLUOROMETHYL)ANILINE", "inchikey": "XIUJCAJFRWDEKE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5BrF3N/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3H,12H2", "smiles": "FC(F)(F)C=1C=CC=C(N)C1Br"}, {"compound_id": 3201593, "pref_name": "ETHYL 7-CHLORO-1-(2,4-DIFLUOROPHENYL)-6-FLUORO-4-OXO-1,4-DIHYDRO-1,8-NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "JLSXYCZRMYCIMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3", "smiles": "CCOC(=O)C1=CN(C2=NC(=C(C=C2C1=O)F)Cl)C3=C(C=C(C=C3)F)F"}, {"compound_id": 3214547, "pref_name": "BENZOIC ACID, 2,3,4,5-TETRACHLORO-6-(2,4,5,7-TETRABROMO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-", "inchikey": "RIVZUHBWXRGVOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)", "smiles": "OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(O)c(Br)c2oc2c(Br)c(=O)c(Br)cc12"}, {"compound_id": 3207726, "pref_name": "1-NAPHTHALENECARBOXALDEHYDE, 2-ETHOXY-", "inchikey": "IMNKQTWVJHODOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c1-2-15-13-8-7-10-5-3-4-6-11(10)12(13)9-14/h3-9H,2H2,1H3", "smiles": "CCOc1c(C=O)c2c(cccc2)cc1"}, {"compound_id": 3211384, "pref_name": "N-ETHYL-2-ISOPROPYL-2,3-DIMETHYLBUTYRAMIDE", "inchikey": "MLGQKMLAQSNRSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23NO/c1-7-12-10(13)11(6,8(2)3)9(4)5/h8-9H,7H2,1-6H3,(H,12,13)", "smiles": "CCNC(=O)C(C)(C(C)C)C(C)C"}, {"compound_id": 3249420, "pref_name": "N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "RQAQWBFHPMSXKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)", "smiles": "OP(=O)(O)Oc1c(cc2ccccc2c1)C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3214851, "pref_name": "3-PENTANOL, 1-(2-HYDROXYETHOXY)-2,2,4-TRIMETHYL-", "inchikey": "IDKLTESMXSAQGI-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H22O3/c1-8(2)9(12)10(3,4)7-13-6-5-11/h8-9,11-12H,5-7H2,1-4H3/t9-/m0/s1", "smiles": "CC(C)C(O)C(C)(C)COCCO"}, {"compound_id": 3224849, "pref_name": "BENZENESULFONIC ACID, 4-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)-3-METHYL-", "inchikey": "AJPUJTAMBSRTEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O4S/c1-7-5-9(18(15,16)17)3-4-10(7)13-11(14)6-8(2)12-13/h3-5H,6H2,1-2H3,(H,15,16,17)", "smiles": "CC1=NN(C(=O)C1)c1ccc(cc1C)S(=O)(=O)O"}, {"compound_id": 3426801, "pref_name": "(5-ETHYL-7-METHOXY-6-PROPYLIMIDAZO[1,2-A]PYRIMIDIN-2-YL)(PHENYL)METHANONE ", "inchikey": "WOSQZWQXWFVSTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O2/c1-4-9-14-16(5-2)22-12-15(20-19(22)21-18(14)24-3)17(23)13-10-7-6-8-11-13/h6-8,10-12H,4-5,9H2,1-3H3", "smiles": "CCCc1c(OC)nc2nc(cn2c1CC)C(=O)c3ccccc3"}, {"compound_id": 3238920, "pref_name": "4-CHLORO-6-NITRO-O-CRESYL ACETATE", "inchikey": "AJFVBBYSZQVCNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClNO4/c1-5-3-7(10)4-8(11(13)14)9(5)15-6(2)12/h3-4H,1-2H3", "smiles": "CC(=O)Oc1c(C)cc(Cl)cc1[N+](=O)[O-]"}, {"compound_id": 3231391, "pref_name": "1,2,3,4,7,7-HEXACHLORO-5-(TRIBROMOPHENYL)BICYCLO[2.2.1]HEPT-2-ENE", "inchikey": "KQTUTUFFRWMPMY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H5Br3Cl6/c14-6-2-1-4(7(15)8(6)16)5-3-11(19)9(17)10(18)12(5,20)13(11,21)22/h1-2,5H,3H2", "smiles": "ClC1=C(Cl)C2(Cl)C(C3=CC=C(Br)C(Br)=C3Br)CC1(Cl)C2(Cl)Cl"}, {"compound_id": 3447495, "pref_name": "3-MORPHOLINOPROPYL 2,2-DIPHENYLPROPANOATE", "inchikey": "VSVPTIFLSFLYJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO3/c1-22(19-9-4-2-5-10-19,20-11-6-3-7-12-20)21(24)26-16-8-13-23-14-17-25-18-15-23/h2-7,9-12H,8,13-18H2,1H3", "smiles": "CC(C(=O)OCCCN1CCOCC1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3211629, "pref_name": "1-ALLYL-1H-IMIDAZOLE", "inchikey": "XLXCHZCQTCBUOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2", "smiles": "C=CCn1ccnc1"}, {"compound_id": 2126721, "pref_name": "FIMASARTAN", "inchikey": "AMEROGPZOLAFBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32)", "smiles": "CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1"}, {"compound_id": 3439408, "pref_name": "3-(BENZYLTHIO)-5,7,9-TRIMETHYL-5H-[1,2,4]TRIAZOLO[3,4-E]PURINE-6,8(7H,9H)-DIONE", "inchikey": "FEOXJKVYINPUGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N6O2S/c1-19-11-12(20(2)16(24)21(3)13(11)23)22-14(19)17-18-15(22)25-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3", "smiles": "CN1C(=O)N(C)c2c(C1=O)n(C)c3nnc(SCc4ccccc4)n23"}, {"compound_id": 3437049, "pref_name": "7H-6-PHENYL-7-ISO-PROPOXY-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "NUNQEYWYKMMYJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4OS/c1-9(2)18-12-11(10-6-4-3-5-7-10)16-17-8-14-15-13(17)19-12/h3-9,12H,1-2H3", "smiles": "CC(C)OC1Sc2nncn2N=C1c3ccccc3"}, {"compound_id": 2133953, "pref_name": "CEFOTAXIME", "inchikey": "GPRBEKHLDVQUJE-QSWIMTSFSA-N", "inchi": "InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1"}, {"compound_id": 3219292, "pref_name": "1,1,1,3,3-PENTAFLUOROPROPANE", "inchikey": "MSSNHSVIGIHOJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2", "smiles": "FC(F)CC(F)(F)F"}, {"compound_id": 3430004, "pref_name": "1-(2,6-DIFLUOROPHENETHYL)-3-(5-METHYLPYRIDIN-2-YL)THIOUREA ", "inchikey": "FIASQQMTLFRFPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F2N3S/c1-10-5-6-14(19-9-10)20-15(21)18-8-7-11-12(16)3-2-4-13(11)17/h2-6,9H,7-8H2,1H3,(H2,18,19,20,21)", "smiles": "Cc1ccc(NC(=S)NCCc2c(F)cccc2F)nc1"}, {"compound_id": 3434593, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 2-METHYLBENZOATE", "inchikey": "NBVGKJWEBYMIDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25NO4/c1-15-8-9-17(3)20(14-15)21-22(30-24(29)19-7-5-4-6-16(19)2)25(26-23(21)28)12-10-18(27)11-13-25/h4-9,14H,10-13H2,1-3H3,(H,26,28)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)c3ccccc3C)C4(CCC(=O)CC4)NC2=O"}, {"compound_id": 3204370, "pref_name": "AMMONIUM DIISODODECYLNAPHTHALENESULPHONATE", "inchikey": "CWVNSTNPRJZLOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H56O3S/c1-28(2)21-15-11-7-5-9-13-17-23-30-27-31-24-19-20-26-33(31)34(38(35,36)37)32(30)25-18-14-10-6-8-12-16-22-29(3)4/h19-20,24,26-29H,5-18,21-23,25H2,1-4H3,(H,35,36,37)", "smiles": "[NH4+].CC(C)CCCCCCCCCc1cc2ccccc2c(c1CCCCCCCCCC(C)C)[S]([O-])(=O)=O;[Na+].CC(C)CCCCCCCCCc1cc2ccccc2c(c1CCCCCCCCCC(C)C)[S]([O-])(=O)=O"}, {"compound_id": 3451256, "pref_name": "2-(4-HYDROXY-3-METHOXYPHENYL)ETHYL BETA-D-GALACTOPYRANOSIDE", "inchikey": "CGDVBCBYNROVPI-GZBLMMOJSA-N", "inchi": "InChI=1S/C15H22O8/c1-21-10-6-8(2-3-9(10)17)4-5-22-15-14(20)13(19)12(18)11(7-16)23-15/h2-3,6,11-20H,4-5,7H2,1H3/t11-,12+,13+,14-,15-/m1/s1", "smiles": "COc1cc(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O"}, {"compound_id": 3216996, "pref_name": "4-OXO-4-(3,4,5-TRIMETHOXYPHENYL)-2-BUTENOIC ACID", "inchikey": "PVCWLTQMJSUKGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h4-7H,1-3H3,(H,15,16)", "smiles": "O=C(O)C=CC(=O)C1=CC(OC)=C(OC)C(OC)=C1"}, {"compound_id": 3250401, "pref_name": "1,10-PHENANTHROLINE", "inchikey": "DGEZNRSVGBDHLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H", "smiles": "C1=CN=C2C(C=CC3=CC=CN=C23)=C1"}, {"compound_id": 3430487, "pref_name": "(-)-CAMPHENE", "inchikey": "CRPUJAZIXJMDBK-BDAKNGLRSA-N", "inchi": "InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1", "smiles": "CC1(C)[C@H]2CC[C@H](C2)C1=C"}, {"compound_id": 3220060, "pref_name": "TRANS-2-METHYLCYCLOPENTAN-1-OL", "inchikey": "BVIJQMCYYASIFP-PHDIDXHHSA-N", "inchi": "InChI=1S/C6H12O/c1-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3/t5-,6-/m1/s1", "smiles": "C[C@@H]1CCC[C@H]1O"}, {"compound_id": 3435118, "pref_name": "(S)-1-(2,3,6,7-TETRAMETHOXYPHENANTHRENE-9-CARBONYL)PYRROLIDINE-2-CARBONITRILE", "inchikey": "VWKYTTWRNODVTD-HNNXBMFYSA-N", "inchi": "InChI=1S/C24H24N2O5/c1-28-20-9-14-8-19(24(27)26-7-5-6-15(26)13-25)18-12-23(31-4)22(30-3)11-17(18)16(14)10-21(20)29-2/h8-12,15H,5-7H2,1-4H3/t15-/m0/s1", "smiles": "COc1cc2cc(C(=O)N3CCC[C@H]3C#N)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3231345, "pref_name": "ETHYL (\u00b1)-N-[1-(4-FLUOROPHENYL)ETHYL]-N-FORMYLAMINOACETATE", "inchikey": "JIXJQIMECGPEGT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16FNO3/c1-3-18-13(17)8-15(9-16)10(2)11-4-6-12(14)7-5-11/h4-7,9-10H,3,8H2,1-2H3", "smiles": "O=CN(CC(=O)OCC)C(C1=CC=C(F)C=C1)C"}, {"compound_id": 3218405, "pref_name": "METHACRYLIC ACID,METHALLYL ESTER", "inchikey": "TVBLIEXOPWWREN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-6(2)5-10-8(9)7(3)4/h1,3,5H2,2,4H3", "smiles": "CC(=C)COC(=O)C(C)=C"}, {"compound_id": 3237640, "pref_name": "1-ETHYLCYCLOHEXYL ACETATE", "inchikey": "XNXQRDXUIDHJNY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-3-10(12-9(2)11)7-5-4-6-8-10/h3-8H2,1-2H3", "smiles": "O=C(OC1(CC)CCCCC1)C"}, {"compound_id": 3237761, "pref_name": "4-HYDROXY-2-METHYLNAPHTHYL BENZOATE", "inchikey": "IZDSOVHFCMEEEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O3/c1-12-11-16(19)14-9-5-6-10-15(14)17(12)21-18(20)13-7-3-2-4-8-13/h2-11,19H,1H3", "smiles": "Cc1cc(O)c2ccccc2c1OC(=O)c1ccccc1"}, {"compound_id": 3460413, "pref_name": "(R,E)-N-(3-ETHYL-1H-INDOL-1-YL)-7-METHOXYTETRADEC-4-ENAMIDE", "inchikey": "WHHZXEJMALIVOZ-XBFAEUMISA-N", "inchi": "InChI=1S/C25H38N2O2/c1-4-6-7-8-10-15-22(29-3)16-11-9-12-19-25(28)26-27-20-21(5-2)23-17-13-14-18-24(23)27/h9,11,13-14,17-18,20,22H,4-8,10,12,15-16,19H2,1-3H3,(H,26,28)/b11-9+/t22-/m1/s1", "smiles": "CCCCCCC[C@H](C\\C=C\\CCC(=O)Nn1cc(CC)c2ccccc12)OC"}, {"compound_id": 3458563, "pref_name": "1-(BENZYLOXY)-5-ETHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "IFRIRQAEVWLZHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3S/c1-2-16-17(22)20-19(23)21(24-13-14-9-5-3-6-10-14)18(16)25-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,20,22,23)", "smiles": "CCC1=C(Sc2ccccc2)N(OCc3ccccc3)C(=O)NC1=O"}, {"compound_id": 3428232, "pref_name": "4-[2-(3,5-DIMETHOXY-PHENYL)-ETHYL]-BENZENE-1,2-DIOL ", "inchikey": "UQRBFXIUUDJHSN-ARJAWSKDSA-N", "inchi": "InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3-", "smiles": "COc1cc(OC)cc(\\C=C/c2ccc(O)c(O)c2)c1"}, {"compound_id": 3259055, "pref_name": "POTASSIUM N,N-DIMETHYL-\u00df-ALANINATE", "inchikey": "GXMWYUIHPJXRLR-UHFFFAOYSA-M", "inchi": "InChI=1/C5H11NO2.K/c1-6(2)4-3-5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1", "smiles": "[K+].O=C([O-])CCN(C)C"}, {"compound_id": 3428008, "pref_name": "3-(4-BENZYL-PIPERAZIN-1-YL)-N-(2-FLUORO-PHENYL)-PROPIONAMIDE ", "inchikey": "MQSSJGZUEXNJCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24FN3O/c21-18-8-4-5-9-19(18)22-20(25)10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)", "smiles": "Fc1ccccc1NC(=O)CCN2CCN(Cc3ccccc3)CC2"}, {"compound_id": 3245793, "pref_name": "1H-PYRROLE-2,5-DIONE, 1-(3-FLUORANTHENYL)-", "inchikey": "TUISHUGHCOJZCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11NO2/c22-18-10-11-19(23)21(18)17-9-8-15-13-5-2-1-4-12(13)14-6-3-7-16(17)20(14)15/h1-11H", "smiles": "O=C1C=CC(=O)N1c1ccc2c3ccccc3c3c2c1ccc3"}, {"compound_id": 3457431, "pref_name": "4-((5-(2-(2-CYANOBENZYLOXY)BENZYLIDENE)-3-ETHYL-4-OXOTHIAZOLIDIN-2-YLIDENE)AMINO)BENZOIC ACID", "inchikey": "XKBHJGJUASSFGU-KOAGXIKISA-N", "inchi": "InChI=1S/C27H21N3O4S/c1-2-30-25(31)24(35-27(30)29-22-13-11-18(12-14-22)26(32)33)15-19-7-5-6-10-23(19)34-17-21-9-4-3-8-20(21)16-28/h3-15H,2,17H2,1H3,(H,32,33)/b24-15-,29-27+", "smiles": "CCN1\\C(=N/c2ccc(cc2)C(=O)O)\\S\\C(=C/c3ccccc3OCc4ccccc4C#N)\\C1=O"}, {"compound_id": 3232206, "pref_name": "2,5-CYCLOHEXADIENE-1,4-DIONE, 2-PHENYL-", "inchikey": "RLQZIECDMISZHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H", "smiles": "O=C1C=CC(=O)C(=C1)c1ccccc1"}, {"compound_id": 3459352, "pref_name": "2-(5-METHYLFURAN-2-YL)-5-NITRO-1H-BENZIMIDAZOLE", "inchikey": "JSCVVMSVSAVEJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O3/c1-7-2-5-11(18-7)12-13-9-4-3-8(15(16)17)6-10(9)14-12/h2-6H,1H3,(H,13,14)", "smiles": "Cc1oc(cc1)c2nc3cc(ccc3[nH]2)[N+](=O)[O-]"}, {"compound_id": 3439234, "pref_name": "1-(4-AMINOSULFONYLPHENYL)-3-(4-FLUOROPHENYL)-5-(2,3-DIMETHOXYPHENYL)PYRAZOLINE", "inchikey": "CCDQZYKWQXIAIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22FN3O4S/c1-30-22-5-3-4-19(23(22)31-2)21-14-20(15-6-8-16(24)9-7-15)26-27(21)17-10-12-18(13-11-17)32(25,28)29/h3-13,21H,14H2,1-2H3,(H2,25,28,29)", "smiles": "COc1cccc(C2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4ccc(F)cc4)c1OC"}, {"compound_id": 3230581, "pref_name": "4-[[4-[(4-AMINOPHENYL)SULPHONYL]PHENYL]AMINO]-4-OXOBUTYRIC ACID", "inchikey": "QAJQUUOBVOKLOD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16N2O5S/c17-11-1-5-13(6-2-11)24(22,23)14-7-3-12(4-8-14)18-15(19)9-10-16(20)21/h1-8H,9-10,17H2,(H,18,19)(H,20,21)", "smiles": "O=C(O)CCC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(N)C=C2"}, {"compound_id": 3215071, "pref_name": "BENZENAMINE, 3,3'-[SULFONYLBIS(4,1-PHENYLENEOXY)]BIS-", "inchikey": "WCXGOVYROJJXHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2O4S/c25-17-3-1-5-21(15-17)29-19-7-11-23(12-8-19)31(27,28)24-13-9-20(10-14-24)30-22-6-2-4-18(26)16-22/h1-16H,25-26H2", "smiles": "Nc1cc(Oc2ccc(cc2)S(=O)(=O)c2ccc(Oc3cc(N)ccc3)cc2)ccc1"}, {"compound_id": 3209831, "pref_name": "ISOTHIOCYANIC ACID, 4-TOLYL ESTER", "inchikey": "ABQKHKWXTUVKGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3", "smiles": "Cc1ccc(cc1)N=C=S"}, {"compound_id": 3431106, "pref_name": "2-((DIETHYLAMINO)METHYL)-4-(PYRIDIN-4-YLAMINO)PHENOL", "inchikey": "ROITXKFFGQDVTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O/c1-3-19(4-2)12-13-11-15(5-6-16(13)20)18-14-7-9-17-10-8-14/h5-11,20H,3-4,12H2,1-2H3,(H,17,18)", "smiles": "CCN(CC)Cc1cc(Nc2ccncc2)ccc1O"}, {"compound_id": 3436144, "pref_name": "2-(2-ADAMANTAN-1-YL-2-OXO-ETHYL)-5-BUTYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE", "inchikey": "KSYXTMPKBPJYGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H37N7O2/c1-2-3-8-29-35-39(20-28(40)32-16-22-13-23(17-32)15-24(14-22)18-32)31(41)38(29)19-21-9-11-25(12-10-21)26-6-4-5-7-27(26)30-33-36-37-34-30/h4-7,9-12,22-24H,2-3,8,13-20H2,1H3,(H,33,34,36,37)", "smiles": "CCCCC1=NN(CC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1Cc5ccc(cc5)c6ccccc6c7nn[nH]n7"}, {"compound_id": 3452710, "pref_name": "1-(5'-CHLORO-4'-O-BETA-D-GLUCOPYRANOSYLOXY-2'-HYDROXYPHENYL)-3-THIENYL-PROPANE-1,3-DIONE", "inchikey": "ZAABZLJEMMHISJ-IQZDNPOKSA-N", "inchi": "InChI=1S/C19H19ClO9S/c20-9-4-8(10(22)5-12(24)15-2-1-3-30-15)11(23)6-13(9)28-19-18(27)17(26)16(25)14(7-21)29-19/h1-4,6,14,16-19,21,23,25-27H,5,7H2/t14-,16-,17+,18-,19-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cc(O)c(cc2Cl)C(=O)CC(=O)c3cccs3)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3250167, "pref_name": "MIRTAZAPINE N-OXIDE", "inchikey": "GAFCUVMEBFTFQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O/c1-20(21)10-9-19-16(12-20)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)19/h2-8,16H,9-12H2,1H3", "smiles": "CN1(=O)CCN2C(C1)c1ccccc1Cc1cccnc21"}, {"compound_id": 3211462, "pref_name": "4,5,7,8,9,10,11,12,13,13A-DECAHYDRO-1H,3H-CYCLOBUTA[1,11]CYCLOUNDECA[1,2-C]FURAN", "inchikey": "QMQOUTVLZITRGI-QPEQYQDCSA-N", "inchi": "InChI=1/C15H24O/c1-2-4-6-8-14-11-16-12-15(14)10-9-13(15)7-5-3-1/h7,14H,1-6,8-12H2", "smiles": "O1CC2CCCCCCCC=C3CCC32C1"}, {"compound_id": 3431673, "pref_name": "(3-(3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZIN-6-YL)PHENYL)METHANAMINE", "inchikey": "KUMOGNIMCIGNHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N6/c17-5-11-2-1-3-12(4-11)14-10-22-15(13-6-20-21-7-13)8-19-16(22)9-18-14/h1-4,6-10H,5,17H2,(H,20,21)", "smiles": "NCc1cccc(c1)c2cn3c(cnc3cn2)c4cn[nH]c4"}, {"compound_id": 3260586, "pref_name": "2-ALLYLOXYPERFLUOROETHANESULFONYL FLUORIDE", "inchikey": "IMNCTHAFGYFIOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5F5O3S/c1-2-3-13-4(6,7)5(8,9)14(10,11)12/h2H,1,3H2", "smiles": "FC(F)(OCC=C)C(F)(F)S(F)(=O)=O"}, {"compound_id": 3429088, "pref_name": "5,6-DIMETHOXY-2-(4-(PYRROLIDIN-1-YLMETHYL)PHENOXY)-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "NHKALDYCLFCPIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO4/c1-25-19-11-16-12-21(22(24)18(16)13-20(19)26-2)27-17-7-5-15(6-8-17)14-23-9-3-4-10-23/h5-8,11,13,21H,3-4,9-10,12,14H2,1-2H3", "smiles": "COc1cc2CC(Oc3ccc(CN4CCCC4)cc3)C(=O)c2cc1OC"}, {"compound_id": 3208005, "pref_name": "BUTYL BUT-(2E)-ENOATE", "inchikey": "GWCTUKHUBWMAMI-GQCTYLIASA-N", "inchi": "InChI=1S/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+", "smiles": "O=C(C=CC)OCCCC;CCCCOC(=O)C=CC"}, {"compound_id": 3430214, "pref_name": "2-(2-(3-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-(TRIFLUOROMETHOXY)PHENYL)ACETAMIDE", "inchikey": "GMLJUIBDIUNJEV-BWAHOGKJSA-N", "inchi": "InChI=1S/C19H15F4N3O2S/c1-26-15(11-29-18(26)25-14-4-2-3-12(20)9-14)10-17(27)24-13-5-7-16(8-6-13)28-19(21,22)23/h2-9,11H,10H2,1H3,(H,24,27)/b25-18-", "smiles": "CN1C(=CS/C/1=N\\c2cccc(F)c2)CC(=O)Nc3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3450895, "pref_name": "N-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYL]-N'-(4-HYDROXY-6-METHYLPYRIMIDIN-2-YL)THIOUREA", "inchikey": "ASROKEDKNHBQMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl2N5O3S/c1-7-5-12(25)21-16(20-7)23-17(28)22-15(26)13-8(2)27-24-14(13)10-4-3-9(18)6-11(10)19/h3-6H,1-2H3,(H3,20,21,22,23,25,26,28)", "smiles": "Cc1cc(O)nc(NC(=S)NC(=O)c2c(C)onc2c3ccc(Cl)cc3Cl)n1"}, {"compound_id": 3437525, "pref_name": "5-CHLORO-3-{3-[4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL]PROPYL}-1,3-BENZOXAZOL-2(3H)-ONE", "inchikey": "GXZQHECHPJIHLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN5O2/c19-14-3-4-16-15(13-14)24(18(25)26-16)8-2-7-22-9-11-23(12-10-22)17-20-5-1-6-21-17/h1,3-6,13H,2,7-12H2", "smiles": "Clc1ccc2OC(=O)N(CCCN3CCN(CC3)c4ncccn4)c2c1"}, {"compound_id": 3431979, "pref_name": "SID47200713 ", "inchikey": "WMHVUSFNJBJQQB-WQLSENKSSA-N", "inchi": "InChI=1S/C14H9NO2S/c16-13-12(18-14(17)15-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H,15,16,17)/b12-8-", "smiles": "O=C1NC(=O)\\C(=C\\c2cccc3ccccc23)\\S1"}, {"compound_id": 3227068, "pref_name": "1-(3-(4-((HEPTADECAFLUORONONYL)OXY)-BENZAMIDO)PROPYL)-N,N,N-TRIMETHYLAMMONIUM IODIDE", "inchikey": "FOTMZACPROQVJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19F19N2O2/c1-43(2,3)10-4-9-42-13(44)11-5-7-12(8-6-11)45-22(40,41)20(35,36)18(31,32)16(27,28)14(23,24)15(25,26)17(29,30)19(33,34)21(37,38)39/h5-8H,4,9-10H2,1-3H3/p+1", "smiles": "[I-].C[N+](C)(C)CCCNC(=O)C1=CC=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3456744, "pref_name": "1-(3-(4-FLUOROPHENYL)-3,4-DIHYDRO-2-(1H-IMIDAZOL-1-YL)-QUINAZOLIN-4-YL)PROPAN-2-ONE", "inchikey": "IJVNBZLPBLFYRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FN4O/c1-14(26)12-19-17-4-2-3-5-18(17)23-20(24-11-10-22-13-24)25(19)16-8-6-15(21)7-9-16/h2-11,13,19H,12H2,1H3", "smiles": "CC(=O)CC1N(C(=Nc2ccccc12)n3ccnc3)c4ccc(F)cc4"}, {"compound_id": 3202622, "pref_name": "4-IMIDAZOLIDINONE, 3-ETHYL-1-PHENYL-2-THIOXO-", "inchikey": "UYPCZQJGNPASBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2OS/c1-2-12-10(14)8-13(11(12)15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "smiles": "CCN1C(=O)CN(C1=S)c1ccccc1"}, {"compound_id": 3262079, "pref_name": "5-ALLYL-5-(2-CYCLOPENTEN-1-YL)BARBITURIC ACID", "inchikey": "XOVJAYNMQDTIJD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17)", "smiles": "O=C1NC(=O)C(C(=O)N1)(CC=C)C2C=CCC2"}, {"compound_id": 3244299, "pref_name": "1,1-DIMETHYLETHYL 4(OR 5)-CHLORO-2-METHYLCYCLOHEXANECARBOXYLATE", "inchikey": "APMORJJNVZMVQK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3", "smiles": "O=C(OC(C)(C)C)C1CCC(Cl)CC1C"}, {"compound_id": 3457169, "pref_name": "4-METHYL-3-NITRO-N-(3-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "RXWBAHLYXZPGLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O6S/c1-9-5-6-12(8-13(9)16(19)20)23(21,22)14-10-3-2-4-11(7-10)15(17)18/h2-8,14H,1H3", "smiles": "Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3431648, "pref_name": "TRECHONOLIDE A", "inchikey": "MFPJMEIBOYFMKC-GQYGZUCJSA-N", "inchi": "InChI=1S/C28H36O7/c1-13-14(2)23(30)33-21(13)22-15(3)26(31)10-8-17-16-11-20-27(34-20)9-6-7-19(29)24(27,4)18(16)12-28(32,35-22)25(17,26)5/h6-7,15-18,20-22,31-32H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21-,22+,24+,25+,26-,27-,28+/m1/s1", "smiles": "C[C@@H]1[C@H](O[C@@]2(O)C[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]6CC[C@]1(O)[C@@]26C)[C@@H]7OC(=O)C(=C7C)C"}, {"compound_id": 3217765, "pref_name": "TERBUTALINE HEMISULFATE", "inchikey": "KFVSLSTULZVNPG-UHFFFAOYSA-N", "inchi": "InChI=1/2C12H19NO3.H2O4S/c2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)", "smiles": "OS(O)(=O)=O.CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1.CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1"}, {"compound_id": 3253041, "pref_name": "6-OCTENAL", "inchikey": "KVNBGNGISDIZRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h2-3,8H,4-7H2,1H3", "smiles": "CC=CCCCCC=O"}, {"compound_id": 3248461, "pref_name": "CHLORBENSIDE", "inchikey": "ZHLKXBJTJHRTTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2", "smiles": "Clc1ccc(CSc2ccc(Cl)cc2)cc1"}, {"compound_id": 3205551, "pref_name": "2-[(4-AMINOCYCLOHEXYL)METHYL]CYCLOHEXYLAMINE", "inchikey": "NVNXODWZSQEWSM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26N2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h10-13H,1-9,14-15H2", "smiles": "NC1CCC(CC1)CC2CCCCC2N"}, {"compound_id": 3226043, "pref_name": "ETHYL 2-CYANO-2-(CYCLOHEX-1-ENYL)PROPIONATE", "inchikey": "ZEONYZULERIQDF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO2/c1-3-15-11(14)12(2,9-13)10-7-5-4-6-8-10/h7H,3-6,8H2,1-2H3", "smiles": "N#CC(C(=O)OCC)(C1=CCCCC1)C"}, {"compound_id": 3430549, "pref_name": "(E)-UNDEC-2-ENAL ", "inchikey": "PANBRUWVURLWGY-MDZDMXLPSA-N", "inchi": "InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3/b10-9+", "smiles": "CCCCCCCC\\C=C\\C=O"}, {"compound_id": 3249886, "pref_name": "PHTHALIC ANHYDRIDE", "inchikey": "LGRFSURHDFAFJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H", "smiles": "O=C1OC(=O)c2ccccc12"}, {"compound_id": 2127533, "pref_name": "NIACINAMIDE", "inchikey": "DFPAKSUCGFBDDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)", "smiles": "NC(=O)c1cccnc1"}, {"compound_id": 3234852, "pref_name": "A,\u00df,\u00df-TRIMETHYLCYCLOHEXANEPROPANOL", "inchikey": "OUINQRJSUSXKFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-10(13)12(2,3)9-11-7-5-4-6-8-11/h10-11,13H,4-9H2,1-3H3", "smiles": "OC(C)C(C)(C)CC1CCCCC1"}, {"compound_id": 3452126, "pref_name": "3-(4-DIMETHYLAMINOPHENYL)-1-{5-[3-(4-DIMETHYLAMINOPHENYL)-2-PROPENOYL]-2,4-DIHYDROXYPHENYL}-2-PROPEN-1-ONE", "inchikey": "PZQWJHCPGJCZHN-KAVGSWPWSA-N", "inchi": "InChI=1S/C28H28N2O4/c1-29(2)21-11-5-19(6-12-21)9-15-25(31)23-17-24(28(34)18-27(23)33)26(32)16-10-20-7-13-22(14-8-20)30(3)4/h5-18,33-34H,1-4H3/b15-9+,16-10+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2cc(C(=O)\\C=C\\c3ccc(cc3)N(C)C)c(O)cc2O)cc1"}, {"compound_id": 3203897, "pref_name": "2-(HYDROXYMETHYL)-2-((OLEOYLOXY)METHYL)-1,3-PROPANEDIYL DIOLEATE", "inchikey": "WOMIGYWYSKWGFG-UCTUUELPSA-N", "inchi": "InChI=1S/C59H108O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)64-53-59(52-60,54-65-57(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55-66-58(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,60H,4-24,31-55H2,1-3H3/b28-25-,29-26+,30-27+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3450196, "pref_name": "PENTYL 2-(1,3-DIOXOISOINDOLIN-2-YLOXY)PROPANOATE", "inchikey": "CQMYXYFMYFUOMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO5/c1-3-4-7-10-21-16(20)11(2)22-17-14(18)12-8-5-6-9-13(12)15(17)19/h5-6,8-9,11H,3-4,7,10H2,1-2H3", "smiles": "CCCCCOC(=O)C(C)ON1C(=O)c2ccccc2C1=O"}, {"compound_id": 3213110, "pref_name": "SODIUM 2-ETHYLHEXANOATE", "inchikey": "VYPDUQYOLCLEGS-UHFFFAOYSA-M", "smiles": "[Na+].CCCCC(CC)C([O-])=O"}, {"compound_id": 3233362, "pref_name": "6-HYDROXY-1,1,3,3-TETRAMETHYLINDAN-5-CARBALDEHYDE", "inchikey": "OUSUWJXYCHHCFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O2/c1-13(2)8-14(3,4)11-6-12(16)9(7-15)5-10(11)13/h5-7,16H,8H2,1-4H3", "smiles": "CC1(C)CC(C)(C)c2cc(C=O)c(O)cc12"}, {"compound_id": 3200594, "pref_name": "4-CHLORO-3-OXOBUTYRIC ACID", "inchikey": "UCTNTYHJFWMUBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClO3/c5-2-3(6)1-4(7)8/h1-2H2,(H,7,8)", "smiles": "OC(=O)CC(=O)CCl"}, {"compound_id": 3446008, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-4,4-DIMETHYL-3-({[(2-METHYLBUTAN-2-YL)OXY]CARBONYL}AMINO)PENTANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "QELYXAXAPHVVKT-VDPSFGLKSA-N", "inchi": "InChI=1S/C44H61NO15/c1-13-40(8,9)60-38(53)45-33(39(5,6)7)30(49)37(52)57-26-20-44(54)35(58-36(51)25-17-15-14-16-18-25)32-42(12,27(48)19-28-43(32,21-55-28)59-24(4)47)34(50)31(56-23(3)46)29(22(26)2)41(44,10)11/h14-18,26-28,30-33,35,48-49,54H,13,19-21H2,1-12H3,(H,45,53)/t26-,27-,28+,30+,31+,32-,33+,35-,42+,43-,44+/m0/s1", "smiles": "CCC(C)(C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)C(C)(C)C"}, {"compound_id": 3443317, "pref_name": "N-(3,4,5-TRIMETHOXYBENZYLIDENE)(PYRIDIN-3-YL)METHANAMINE", "inchikey": "MPFNZWQIOCCVOK-WOJGMQOQSA-N", "inchi": "InChI=1S/C16H18N2O3/c1-19-14-7-13(8-15(20-2)16(14)21-3)11-18-10-12-5-4-6-17-9-12/h4-9,11H,10H2,1-3H3/b18-11+", "smiles": "COc1cc(\\C=N\\Cc2cccnc2)cc(OC)c1OC"}, {"compound_id": 3443189, "pref_name": "RAC-METHYL 4-(4-CHLORO-3-NITROPHENYL)-2,6-DIMETHYL-5-(3-(4-PHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "AYMBGUWKCGBISU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H35ClN4O5/c1-19-26(29(36)32-14-7-15-34-16-12-22(13-17-34)21-8-5-4-6-9-21)28(27(20(2)33-19)30(37)40-3)23-10-11-24(31)25(18-23)35(38)39/h4-6,8-11,18,22,28,33H,7,12-17H2,1-3H3,(H,32,36)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(Cl)c(c2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)c4ccccc4)C"}, {"compound_id": 3255957, "pref_name": "3-(3,4-DICHLOROPHENYL)INDAN-1-OL", "inchikey": "JAIFCNUSJBEKTO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12Cl2O/c16-13-6-5-9(7-14(13)17)12-8-15(18)11-4-2-1-3-10(11)12/h1-7,12,15,18H,8H2", "smiles": "ClC1=CC=C(C=C1Cl)C2C=3C=CC=CC3C(O)C2"}, {"compound_id": 3255713, "pref_name": "PERLOLYRINE", "inchikey": "KFUCYPGCMLPUMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2", "smiles": "C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO"}, {"compound_id": 3442985, "pref_name": "7-(3-AMINOPYRROLIDIN-1-YL)-1-TERT-BUTYL-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "WQHCWPPKZZDEAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O3/c1-18(2,3)21-10-14(17(23)24)16(22)13-5-4-12(8-15(13)21)20-7-6-11(19)9-20/h4-5,8,10-11H,6-7,9,19H2,1-3H3,(H,23,24)", "smiles": "CC(C)(C)N1C=C(C(=O)O)C(=O)c2ccc(cc12)N3CCC(N)C3"}, {"compound_id": 3221462, "pref_name": "LANPERISONE", "inchikey": "RYZCWZZJFAKYHX-LLVKDONJSA-N", "inchi": "InChI=1S/C15H18F3NO/c1-11(10-19-8-2-3-9-19)14(20)12-4-6-13(7-5-12)15(16,17)18/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1", "smiles": "C[C@H](CN1CCCC1)C(=O)c2ccc(cc2)C(F)(F)F"}, {"compound_id": 3442537, "pref_name": "3-BENZYL-1-METHYL-1-[3-PHENYL-3-(4-TRIFLUOROMETHYL-PHENOXY)-PROPYL]-THIOUREA", "inchikey": "ZCTDKHPRBDFGQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25F3N2OS/c1-30(24(32)29-18-19-8-4-2-5-9-19)17-16-23(20-10-6-3-7-11-20)31-22-14-12-21(13-15-22)25(26,27)28/h2-15,23H,16-18H2,1H3,(H,29,32)", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)C(=S)NCc3ccccc3"}, {"compound_id": 3193443, "pref_name": "1-PROPANONE, 2-(METHYLAMINO)-1-PHENYL-", "inchikey": "LPLLVINFLBSFRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3", "smiles": "CC(C(=O)C1=CC=CC=C1)NC"}, {"compound_id": 2321324, "pref_name": "PF-04455242", "inchikey": "OWVIKBRKPCTDEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O2S/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3", "smiles": "CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1"}, {"compound_id": 3245202, "pref_name": "EQUILENIN", "inchikey": "PDRGHUMCVRDZLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3", "smiles": "CC12CCc3c(ccc4cc(O)ccc34)C1CCC2=O"}, {"compound_id": 3217109, "pref_name": "2-(ALLYLOXY)-3,4,5,6-TETRABROMOTOLUENE", "inchikey": "ATMWXSMLRHTKLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Br4O/c1-3-4-15-10-5(2)6(11)7(12)8(13)9(10)14/h3H,1,4H2,2H3", "smiles": "Cc1c(OCC=C)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3451614, "pref_name": "BENZOYL-SELENOSEMICARBAZIDE", "inchikey": "PTEUROVIODVOHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3OSe/c9-8(13)11-10-7(12)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H3,9,11,13)", "smiles": "NC(=[Se])NNC(=O)c1ccccc1"}, {"compound_id": 3438439, "pref_name": "(E)-2-BROMO-4'-AMINOCHALCONE", "inchikey": "OXKOESDFXQODMU-JXMROGBWSA-N", "inchi": "InChI=1S/C15H12BrNO/c16-14-4-2-1-3-11(14)7-10-15(18)12-5-8-13(17)9-6-12/h1-10H,17H2/b10-7+", "smiles": "Nc1ccc(cc1)C(=O)\\C=C\\c2ccccc2Br"}, {"compound_id": 2124559, "pref_name": "MAZINDOL", "inchikey": "ZPXSCAKFGYXMGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2", "smiles": "OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21"}, {"compound_id": 3204481, "pref_name": "1-BENZYLPROPYLAMINE", "inchikey": "IOLQWLOHKZENDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8,11H2,1H3", "smiles": "CCC(CC1=CC=CC=C1)N"}, {"compound_id": 3434225, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N-ETHYL-6-METHOXY-1,4-DIMETHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "PTCRNTLFIVAYCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN4O3/c1-5-20(10-12-6-7-13(17)18-9-12)16-15(21(22)23)11(2)8-14(24-4)19(16)3/h6-7,9,11,14H,5,8,10H2,1-4H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(C(C)CC(OC)N2C)[N+](=O)[O-]"}, {"compound_id": 3442751, "pref_name": "5,7-BIS(P-CHLOROPHENYL)-4,4-DIMETHYL-4,5,6,7-TETRAHYDROPYRIDINO[3,4-D]-1,2,3-THIADIAZOLES", "inchikey": "ZQOFQBGTJUXQPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17Cl2N3S/c1-19(2)17(12-5-9-14(21)10-6-12)22-15(16-18(19)23-24-25-16)11-3-7-13(20)8-4-11/h3-10,15,17,22H,1-2H3", "smiles": "CC1(C)C(NC(c2ccc(Cl)cc2)c3snnc13)c4ccc(Cl)cc4"}, {"compound_id": 3206813, "pref_name": "\u00df-METHYL-\u00df-PHENYLPHENETHYLAMINE HYDROCHLORIDE", "inchikey": "AASCJSPDUDWGGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17N.ClH/c1-15(12-16,13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2-11H,12,16H2,1H3;1H", "smiles": "Cl.NCC(C=1C=CC=CC1)(C=2C=CC=CC2)C"}, {"compound_id": 3229052, "pref_name": "FLURENOL-BUTYL", "inchikey": "PSGPXWYGJGGEEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O3/c1-2-3-12-21-17(19)18(20)15-10-6-4-8-13(15)14-9-5-7-11-16(14)18/h4-11,20H,2-3,12H2,1H3", "smiles": "CCCCOC(=O)C1(O)c2ccccc2-c2ccccc12"}, {"compound_id": 3448790, "pref_name": "1-CINNAMYL-3-((2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)-3,4-DIHYDROQUINOLIN-2(1H)-ONE", "inchikey": "AVDKOLSIDPXSHE-RMKNXTFCSA-N", "inchi": "InChI=1S/C27H25NO4/c29-26(21-12-13-24-25(18-21)32-16-15-31-24)22-17-20-10-4-5-11-23(20)28(27(22)30)14-6-9-19-7-2-1-3-8-19/h1-13,18,22,26,29H,14-17H2/b9-6+", "smiles": "OC(C1Cc2ccccc2N(C\\C=C\\c3ccccc3)C1=O)c4ccc5OCCOc5c4"}, {"compound_id": 3213752, "pref_name": "2-NITROPHENYLACETIC ACID", "inchikey": "WMUZDBZPDLHUMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)Cc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3216454, "pref_name": "FRAKEFAMIDE", "inchikey": "HESSKXOHGGYIFY-JTQLPTLWSA-N", "inchi": "InChI=1S/C30H34FN5O5/c1-18(34-28(39)24(32)16-21-9-13-23(37)14-10-21)27(38)36-30(41)26(17-19-5-3-2-4-6-19)35-29(40)25(33)15-20-7-11-22(31)12-8-20/h2-14,18,24-26,37H,15-17,32-33H2,1H3,(H,34,39)(H,35,40)(H,36,38,41)/t18-,24+,25+,26+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc3ccc(F)cc3"}, {"compound_id": 3207238, "pref_name": "(2S)-2-AMINO-5-[[(2R)-1-(CARBOXYMETHYLAMINO)-3-[[3-(2-CHLOROETHYL)-2-(2-CHLOROETHYLAMINO)-2-OXO-1,3,2LAMBDA5-OXAZAPHOSPHINAN-4-YL]OXYSULFANYL]-1-OXOPROPAN-2-YL]AMINO]-5-OXOPENTANOIC ACID", "inchikey": "DSLZNGNGALUIJI-LGUIJYROSA-N", "inchi": "InChI=1S/C17H30Cl2N5O9PS/c18-4-6-22-34(31)24(7-5-19)14(3-8-32-34)33-35-10-12(16(28)21-9-15(26)27)23-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,31)(H,23,25)(H,26,27)(H,29,30)/t11-,12-,14?,34?/m0/s1", "smiles": "C(CC(=N[C@@H](CSOC1CCOP(=O)(NCCCl)N1CCCl)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N"}, {"compound_id": 3449612, "pref_name": "(R)-6-CHLORO-N2-METHYL-N4-(1-PHENYLETHYL)-N2-PROPYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "HMYZEDNKVJZBHS-LLVKDONJSA-N", "inchi": "InChI=1S/C15H20ClN5/c1-4-10-21(3)15-19-13(16)18-14(20-15)17-11(2)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,17,18,19,20)/t11-/m1/s1", "smiles": "CCCN(C)c1nc(Cl)nc(N[C@H](C)c2ccccc2)n1"}, {"compound_id": 3220144, "pref_name": "9-HYDROXYMETHYL-10-CARBAMOYLACRIDAN", "inchikey": "UMRKOEWAECPINL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O2/c16-15(19)17-13-7-3-1-5-10(13)12(9-18)11-6-2-4-8-14(11)17/h1-5,7-8,18H,6,9H2,(H2,16,19)", "smiles": "NC(=O)N1C2=CC=CCC2=C(CO)c2ccccc12"}, {"compound_id": 3442267, "pref_name": "2-(2-CHLORO-4-FLUORO-5-(7-METHYL-4-OXO-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)PHENOXY)ACETONITRILE", "inchikey": "YVPYOIHDRNHKGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClFN6O2/c1-20-12-7(6-17-20)13(22)21(19-18-12)10-5-11(23-3-2-16)8(14)4-9(10)15/h4-6H,3H2,1H3", "smiles": "Cn1ncc2C(=O)N(N=Nc12)c3cc(OCC#N)c(Cl)cc3F"}, {"compound_id": 3202220, "pref_name": "ISOCYANATOCARBONYL CHLORIDE", "inchikey": "VBBUFMFZDHLELS-UHFFFAOYSA-N", "inchi": "InChI=1/C2ClNO2/c3-2(6)4-1-5", "smiles": "O=C=NC(=O)Cl"}, {"compound_id": 3204766, "pref_name": "ANNOPODINE", "inchikey": "QLVYEQJRDUIHRS-SXBHSIJNSA-N", "smiles": "C[C@H]1C[C@@]23[C@@H]4CCCN2C[C@@H]1CC3=C(C[C@H]4O)C(=O)OC"}, {"compound_id": 3225831, "pref_name": "21-HYDROXYEPLERENONE", "inchikey": "TVCONGKEWSYBKD-NBACNWMZSA-N", "inchi": "InChI=1S/C24H30O7/c1-21-6-4-13(25)8-12(21)9-14(19(27)29-3)18-15-5-7-23(10-16(26)20(28)31-23)22(15,2)11-17-24(18,21)30-17/h8,14-18,26H,4-7,9-11H2,1-3H3/t14-,15+,16?,17-,18+,21+,22+,23-,24-/m1/s1", "smiles": "C[C@]12CCC(=O)C=C1C[C@H]([C@H]1[C@@H]3CC[C@@]4(CC(C(=O)O4)O)[C@@]3(C)C[C@@H]3[C@]21O3)C(=O)OC"}, {"compound_id": 3442173, "pref_name": "3-(2,4-DIMETHYLBENZENESELENONYL)-[1,2,4]TRIAZOLE-1-CARBOXYLICACID DIETHYLAMIDE", "inchikey": "ZGZSYUDQYIVCPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N4O3Se/c1-5-18(6-2)15(20)19-10-16-14(17-19)23(21,22)13-8-7-11(3)9-12(13)4/h7-10H,5-6H2,1-4H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)[Se](=O)(=O)c2ccc(C)cc2C"}, {"compound_id": 3237368, "pref_name": "PIROXIMONE", "inchikey": "MIMRCZSGPCXAGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O2/c1-2-8-9(14-11(16)13-8)10(15)7-3-5-12-6-4-7/h3-6,9H,2H2,1H3,(H,14,16)", "smiles": "CCC1=C(NC(=O)N1)C(=O)c2ccncc2"}, {"compound_id": 3455501, "pref_name": "4-METHYLPYRIDIN-3-YL(NAPHTHALEN-1-YL)METHYL N,N-DIMETHYLCARBAMATE", "inchikey": "JZDVXFOWUOXONJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O2/c1-14-11-12-21-13-18(14)19(24-20(23)22(2)3)17-10-6-8-15-7-4-5-9-16(15)17/h4-13,19H,1-3H3", "smiles": "CN(C)C(=O)OC(c1cccc2ccccc12)c3cnccc3C"}, {"compound_id": 3228241, "pref_name": "CIPROKIREN", "inchikey": "PODHJNNUGIBMOP-WPDGBYSOSA-N", "inchi": "InChI=1S/C37H55N5O8S/c1-37(2,36(47)42-15-17-50-18-16-42)51(48,49)23-28(19-25-9-5-3-6-10-25)34(45)41-31(21-29-22-38-24-39-29)35(46)40-30(20-26-11-7-4-8-12-26)33(44)32(43)27-13-14-27/h3,5-6,9-10,22,24,26-28,30-33,43-44H,4,7-8,11-21,23H2,1-2H3,(H,38,39)(H,40,46)(H,41,45)/t28-,30+,31+,32+,33?/m1/s1", "smiles": "CC(C)(C(=O)N1CCOCC1)[S](=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3[nH]cnc3)C(=O)N[C@@H](CC4CCCCC4)C(O)[C@@H](O)C5CC5"}, {"compound_id": 3444505, "pref_name": "4-(3-OXO-3-(PHENYL(5-(N-PHENYLSULFAMOYL)NAPHTHALEN-1-YL)AMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "YEPLIMBHURNANV-LSDHQDQOSA-N", "inchi": "InChI=1S/C35H28N2O7S/c1-24(38)43-32-21-19-26(23-33(32)44-25(2)39)20-22-35(40)37(28-13-7-4-8-14-28)31-17-9-16-30-29(31)15-10-18-34(30)45(41,42)36-27-11-5-3-6-12-27/h3-23,36H,1-2H3/b22-20+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)N(c2ccccc2)c3cccc4c(cccc34)S(=O)(=O)Nc5ccccc5)cc1OC(=O)C"}, {"compound_id": 3217935, "pref_name": "HP-522", "inchikey": "QWOLGQYXAQSNAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrFNO4/c16-13-11(21-7-12(19)20)6-5-9-14(18-22-15(9)13)8-3-1-2-4-10(8)17/h1-6H,7H2,(H,19,20)", "smiles": "OC(=O)COc1ccc2c(onc2c3ccccc3F)c1Br"}, {"compound_id": 3226668, "pref_name": "BUTYL (2E,4Z)-2,4-DECADIENOATE", "inchikey": "UMJOARCRXWBCAQ-XAZJVICWSA-N", "inchi": "InChI=1/C14H24O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h9-12H,3-8,13H2,1-2H3", "smiles": "O=C(OCCCC)C=CC=CCCCCC"}, {"compound_id": 3194455, "pref_name": "NIFURIZONE", "inchikey": "DRQWDMBSZHZAGN-YJUQPVICSA-N", "inchi": "InChI=1S/C12H13N5O5/c1-13-11(18)15-7-8-16(12(15)19)14-6-2-3-9-4-5-10(22-9)17(20)21/h2-6H,7-8H2,1H3,(H,13,18)/b3-2+,14-6+", "smiles": "CNC(=O)N1CCN(N=CC=Cc2oc(cc2)[N+]([O-])=O)C1=O"}, {"compound_id": 3440434, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(4-ETHOXYPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "XDKLCQJRDVNHLZ-YFXKEAGHSA-N", "inchi": "InChI=1S/C29H28O6/c1-4-34-24-15-12-21(13-16-24)14-17-28(30)22-9-7-10-25(18-22)35-19-23-8-5-6-11-26(23)27(20-32-2)29(31)33-3/h5-18,20H,4,19H2,1-3H3/b17-14+,27-20+", "smiles": "CCOc1ccc(\\C=C\\C(=O)c2cccc(OCc3ccccc3\\C(=C/OC)\\C(=O)OC)c2)cc1"}, {"compound_id": 3442073, "pref_name": "WIDDROL", "inchikey": "BXGVVQADPFXGHD-LSDHHAIUSA-N", "inchi": "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14-,15+/m0/s1", "smiles": "C[C@]1(O)CC[C@]2(C)CCCC(C)(C)C2=CC1"}, {"compound_id": 3215339, "pref_name": "ENALKIREN", "inchikey": "KQXVERRYBYGQJZ-WRPDIKACSA-N", "inchi": "InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1", "smiles": "COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1"}, {"compound_id": 3434761, "pref_name": "2-EXO-BENZOXY-1,4-CINEOLE", "inchikey": "GRCFKZZVEJBTSU-DJIMGWMZSA-N", "inchi": "InChI=1S/C17H22O3/c1-12(2)17-10-9-16(3,20-17)14(11-17)19-15(18)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t14-,16-,17-/m1/s1", "smiles": "CC(C)[C@]12CC[C@@](C)(O1)[C@@H](C2)OC(=O)c3ccccc3"}, {"compound_id": 3451059, "pref_name": "(1R,2R,6S,7S,9S,10R,11S,12R,13R,15R)-13-[(CARBAMOYLAMINO)AMINO]-2,6,9,11,15-PENTAHYDROXY-7,10-DIMETHYL-3-METHYLIDENE-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "URWGVJZZEFTPJL-JSJSOBDWSA-N", "inchi": "InChI=1S/C26H36N4O10/c1-12(2)23(36)17(38-16(32)14-7-6-10-28-14)25(30-29-18(27)33)19(4)11-22(35)20(23,5)26(37,40-25)24(39-22)15(31)13(3)8-9-21(19,24)34/h6-7,10,12,15,17,28,30-31,34-37H,3,8-9,11H2,1-2,4-5H3,(H3,27,29,33)/t15-,17-,19+,20+,21+,22+,23-,24-,25+,26-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(NNC(=O)N)O[C@]4(O)[C@@]1(C)[C@]5(O)C[C@@]3(C)[C@@]6(O)CCC(=C)[C@@H](O)[C@]46O5"}, {"compound_id": 3441202, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-N'-(2-FLUOROETHOXYSULFANYL)-3,5-DIMETHYL-BENZOHYDRAZIDE", "inchikey": "QGXPAZXRWVGSKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31FN2O3S/c1-7-19-8-10-20(11-9-19)23(29)27(31-30-13-12-25)26(24(4,5)6)22(28)21-15-17(2)14-18(3)16-21/h8-11,14-16H,7,12-13H2,1-6H3", "smiles": "CCc1ccc(cc1)C(=O)N(SOCCF)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C"}, {"compound_id": 3235448, "pref_name": "3-CHLORO-2-NITROTOLUENE", "inchikey": "JLDKNVUJLUGIBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O4/c18-17(19)14-4-6-15(7-5-14)21-11-3-1-2-8-16-9-12-20-13-10-16/h4-7H,1-3,8-13H2", "smiles": "[O-][N+](=O)c1ccc(OCCCCCN2CCOCC2)cc1"}, {"compound_id": 3235941, "pref_name": "3-(4-AMINOPHENYL)-2-CYANO-2-PROPENOIC ACID", "inchikey": "XQLMPRAIWUCQHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O2/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5H,12H2,(H,13,14)", "smiles": "Nc1ccc(C=C(C#N)C(O)=O)cc1"}, {"compound_id": 3231016, "pref_name": "2,3-DIHYDROFARNESENE", "inchikey": "JXBSHSBNOVLGHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3", "smiles": "CC=C(C)CCC=C(C)CCC=C(C)C"}, {"compound_id": 3259695, "pref_name": "DIMETHYL [2-(2-AMINO-6-CHLORO-9H-PURIN-9-YL)ETHYL]PROPANEDIOATE", "inchikey": "SALNWJHEVGXTER-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)", "smiles": "COC(=O)C(CCn1cnc2c(Cl)nc(N)nc12)C(=O)OC"}, {"compound_id": 3210144, "pref_name": "4-FORMYL-7-METHYL-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-1-YL HEXOPYRANOSIDE (BOSCHNALOSIDE)", "inchikey": "MRIFZKMKTDPBHR-XLOWEYQUSA-N", "inchi": "InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O"}, {"compound_id": 3436602, "pref_name": "N-(6-CHLOROBENZOTHIAZOL-2-YL)-2-(DIPHENYLAMINO)ACETAMIDE", "inchikey": "XFRIKFQBSLMERS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClN3OS/c22-15-11-12-18-19(13-15)27-21(23-18)24-20(26)14-25(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24,26)", "smiles": "Clc1ccc2nc(NC(=O)CN(c3ccccc3)c4ccccc4)sc2c1"}, {"compound_id": 3228982, "pref_name": "2-METHYLENEBUTANAL", "inchikey": "GMLDCZYTIPCVMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-3-5(2)4-6/h4H,2-3H2,1H3", "smiles": "CCC(=C)C=O"}, {"compound_id": 2322304, "pref_name": "XENAZOIC ACID", "inchikey": "BPOMPTVRBWXZBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21NO4/c1-2-28-22(24-20-14-12-19(13-15-20)23(26)27)21(25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-15,22,24H,2H2,1H3,(H,26,27)", "smiles": "CCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(-c2ccccc2)cc1"}, {"compound_id": 3244415, "pref_name": "1,1-ETHANEDIOL, 2-CHLORO-", "inchikey": "QXCPBNVAQSUDRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5ClO2/c3-1-2(4)5/h2,4-5H,1H2", "smiles": "OC(O)CCl"}, {"compound_id": 3251056, "pref_name": "3A,11A-DIHYDROXY-9,15A-DIMETHYL-11-OXO-1-(5-OXO-2,5-DIHYDROFURAN-3-YL)ICOSAHYDRO-7AH,13AH-CYCLOPENTA[7,8]PHENANTHRO[2,3-B]PYRANO[3,2-E][1,4]DIOXINE-13A-CARBALDEHYDE (USCHARIDIN)", "inchikey": "YOCULAYFPPWLRI-OLEQQPCLSA-N", "inchi": "InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1", "smiles": "C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O"}, {"compound_id": 3241070, "pref_name": "BUTYL 3-HYDROXY-3,5-DIMETHYLHEX-4-ENOATE", "inchikey": "QTFZJAKYCVIQBN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O3/c1-5-6-7-15-11(13)9-12(4,14)8-10(2)3/h8,14H,5-7,9H2,1-4H3", "smiles": "O=C(OCCCC)CC(O)(C=C(C)C)C"}, {"compound_id": 3202512, "pref_name": "PHENOL, 3-TRIDECYL-", "inchikey": "IFGRPNIAGKTMCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32O/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(20)17-18/h13,15-17,20H,2-12,14H2,1H3", "smiles": "CCCCCCCCCCCCCC1=CC(O)=CC=C1"}, {"compound_id": 3196626, "pref_name": "C14 ALCOHOL, PREDOMINATELY LINEAR 15 EO", "inchikey": "VQWANGVTOPHNFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H90O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-46-17-19-48-21-23-50-25-27-52-29-31-54-33-35-56-37-39-58-41-43-60-44-42-59-40-38-57-36-34-55-32-30-53-28-26-51-24-22-49-20-18-47-16-14-45/h45H,2-44H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3446635, "pref_name": "2-BROMO-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)PENTANAMIDE", "inchikey": "JHSMCXUMQZTOAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrF3N3OS/c1-2-3-4(9)5(16)13-7-15-14-6(17-7)8(10,11)12/h4H,2-3H2,1H3,(H,13,15,16)", "smiles": "CCCC(Br)C(=O)Nc1nnc(s1)C(F)(F)F"}, {"compound_id": 2321663, "pref_name": "PROTOKYLOL", "inchikey": "LUMAEVHDZXIGEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3", "smiles": "CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1"}, {"compound_id": 3202114, "pref_name": "2-BROMO-6-CHLORO-4-FLUOROANILINE", "inchikey": "LIBGMUMMWYKJSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrClFN/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,10H2", "smiles": "Nc1c(Cl)cc(F)cc1Br"}, {"compound_id": 3431354, "pref_name": "N-(4-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)BUTYL)-2-NAPHTHAMIDE HYDROCHLORIDE ", "inchikey": "KFWJGUZIZAPFMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N3O2.ClH/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23;/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30);1H", "smiles": "Cl.COc1ccccc1N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2"}, {"compound_id": 3442516, "pref_name": "N1-(((3AS,5S,6R,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)METHYL)-N7-(((5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)METHYL)HEPTANE-1,7-DIAMINE", "inchikey": "QNVQWBYAMDMBNK-ZVCBTWSKSA-N", "inchi": "InChI=1S/C25H46N2O8/c1-24(2)32-20-18(28-5)16(30-22(20)34-24)14-26-12-10-8-7-9-11-13-27-15-17-19(29-6)21-23(31-17)35-25(3,4)33-21/h16-23,26-27H,7-15H2,1-6H3/t16-,17+,18+,19-,20-,21+,22-,23+", "smiles": "CO[C@@H]1[C@H](CNCCCCCCCNC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)O[C@H]4OC(C)(C)O[C@@H]14"}, {"compound_id": 3206323, "pref_name": "VAMIDOTHION SULFONE", "inchikey": "HNRQYFFHOBWJPZ-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H18NO6PS2/c1-7(8(10)9-2)18(11,12)6-5-15-16(17,13-3)14-4/h7H,5-6H2,1-4H3,(H,9,10)/t7-/m0/s1", "smiles": "CNC(=O)[C@H](C)[S](=O)(=O)CCO[P](=S)(OC)OC"}, {"compound_id": 3431684, "pref_name": "3-PHENYL-6-(PYRIDIN-2-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "YLROKVFRLJGADA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N4/c1-2-6-13(7-3-1)16-10-20-17-11-19-15(12-21(16)17)14-8-4-5-9-18-14/h1-12H", "smiles": "c1ccc(cc1)c2cnc3cnc(cn23)c4ccccn4"}, {"compound_id": 3259467, "pref_name": "TETRASODIUM 4,4'-BIS[[4-[(2-CYANOETHYL)(2-HYDROXYETHYL)AMINO]-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "HAMURXQOURMAQS-PLJHVDPMSA-J", "inchi": "InChI=1/C42H42N14O14S4.4Na/c43-17-1-19-55(21-23-57)41-51-37(45-29-9-13-33(14-10-29)71(59,60)61)49-39(53-41)47-31-7-5-27(35(25-31)73(65,66)67)3-4-28-6-8-32(26-36(28)74(68,69)70)48-40-50-38(46-30-11-15-34(16-12-30)72(62,63)64)52-42(54-40)56(22-24-58)20-2-18-44;;;;/h3-16,25-26,57-58H,1-2,19-24H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].N#CCCN(C=1N=C(N=C(N1)NC2=CC=C(C=CC3=CC=C(C=C3S(=O)(=O)[O-])NC4=NC(=NC(=N4)N(CCO)CCC#N)NC5=CC=C(C=C5)S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])NC6=CC=C(C=C6)S(=O)(=O)[O-])CCO"}, {"compound_id": 3198141, "pref_name": "PHENOL, 2-METHOXY-4-(1-PROPEN-1-YL)-, 1-BENZOATE", "inchikey": "UREJOPRZQKQYLG-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-12H,1-2H3", "smiles": "COc2cc(ccc2OC(=O)c1ccccc1)C=CC"}, {"compound_id": 2127206, "pref_name": "LIMAPROST", "inchikey": "OJZYRQPMEIEQFC-UAWLTFRCSA-N", "inchi": "InChI=1S/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21+/m0/s1", "smiles": "CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O"}, {"compound_id": 3236538, "pref_name": "CALCIUM OXYTETRACYCLINE", "inchikey": "KIPLYOUQVMMOHB-MXWBXKMOSA-L", "inchi": "InChI=1S/2C22H24N2O9.Ca/c2*1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h2*4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);/q;;+2/p-2/t2*12-,13-,14+,17+,21-,22+;/m11./s1", "smiles": "[Ca++].CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O"}, {"compound_id": 3196429, "pref_name": "4-(4-METHOXYPHENYL)FURAN-2(5H)-ONE", "inchikey": "HQVKPLUNUVUKBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O3/c1-13-10-4-2-8(3-5-10)9-6-11(12)14-7-9/h2-6H,7H2,1H3", "smiles": "COc1ccc(cc1)C1=CC(=O)OC1"}, {"compound_id": 3221176, "pref_name": "3',5'-BIS(TRIFLUOROMETHYL)PROPIOPHENONE", "inchikey": "VLRWCHKOSBUGMB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H8F6O/c1-2-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5H,2H2,1H3", "smiles": "O=C(C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F)CC"}, {"compound_id": 3452748, "pref_name": "3-(5-NITROPYRIDIN-2-YLIMINO)-N-(5-STYRYL-1,3,4-THIADIAZOL-2-YL)BUTANAMIDE", "inchikey": "PPGJQCLXUOYUNY-FPQBULDBSA-N", "inchi": "InChI=1S/C19H16N6O3S/c1-13(21-16-9-8-15(12-20-16)25(27)28)11-17(26)22-19-24-23-18(29-19)10-7-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,24,26)/b10-7+,21-13+", "smiles": "C\\C(=N/c1ccc(cn1)[N+](=O)[O-])\\CC(=O)Nc2nnc(\\C=C\\c3ccccc3)s2"}, {"compound_id": 3452466, "pref_name": "N-ETHYL-6-[(ETHYLAMINO)METHYL]-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "OHQOPBDWCLQLCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N6/c1-3-17-11-14-20-15(18-4-2)13-10-19-22(16(13)21-14)12-8-6-5-7-9-12/h5-10,17H,3-4,11H2,1-2H3,(H,18,20,21)", "smiles": "CCNCc1nc(NCC)c2cnn(c3ccccc3)c2n1"}, {"compound_id": 2126055, "pref_name": "BO-653", "inchikey": "AGURKSYKTJQPNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H44O2/c1-9-11-13-15-26(16-14-12-10-2)18-19-21(28-26)17-20(24(3,4)5)23(27)22(19)25(6,7)8/h17,27H,9-16,18H2,1-8H3", "smiles": "CCCCCC1(CCCCC)Cc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)O1"}, {"compound_id": 3218179, "pref_name": "C15 ALFA OLEFIN SULPHONATE A", "inchikey": "XUQSCSYLJCPEBP-WUKNDPDISA-N", "inchi": "InChI=1S/C17H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18,19)20/h16-17H,2-15H2,1H3,(H,18,19,20)/b17-16+", "smiles": "O=S(/C=C/CCCCCCCCCCCCCCC)(O)=O"}, {"compound_id": 3457257, "pref_name": "ASPERXANTHONE", "inchikey": "RTEGHDUCQBDALB-DCXZOGHSSA-N", "inchi": "InChI=1S/C18H12O6/c1-21-11-7-12-15(17-13(11)8-5-6-22-18(8)24-17)16(20)14-9(19)3-2-4-10(14)23-12/h2-8,18-19H,1H3/t8-,18+/m0/s1", "smiles": "COc1cc2Oc3cccc(O)c3C(=O)c2c4O[C@H]5OC=C[C@H]5c14"}, {"compound_id": 3437792, "pref_name": "(E)-3-(3,4-DIMETHOXYPHENYL)-1-(NAPHTH-2-YL)-PROP-2-EN-1-ONE ", "inchikey": "AFNIVURAVSNOAO-YRNVUSSQSA-N", "inchi": "InChI=1S/C21H18O3/c1-23-20-12-8-15(13-21(20)24-2)7-11-19(22)18-10-9-16-5-3-4-6-17(16)14-18/h3-14H,1-2H3/b11-7+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc3ccccc3c2)cc1OC"}, {"compound_id": 3228399, "pref_name": "BUTYNAMINE", "inchikey": "PAVORIOUUILGMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N/c1-8-10(5,6)11(7)9(2,3)4/h1H,2-7H3", "smiles": "CN(C(C)(C)C)C(C)(C)C#C"}, {"compound_id": 3430133, "pref_name": "THIOUREA", "inchikey": "UMGDCJDMYOKAJW-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)", "smiles": "NC(=S)N"}, {"compound_id": 3204488, "pref_name": "METHYL 2-[(1,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-4H-PYRAZOL-4-YLIDENE)ETHYLIDENE]-1,3,3-TRIMETHYLINDOLINE-5-CARBOXYLATE", "inchikey": "GSYLGDNZCGXCAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H25N3O3/c1-16-19(23(29)28(26-16)18-9-7-6-8-10-18)12-14-22-25(2,3)20-15-17(24(30)31-5)11-13-21(20)27(22)4/h6-15H,1-5H3", "smiles": "O=C(OC)C1=CC=C2C(=C1)C(C(=CC=C3C(=O)N(N=C3C)C=4C=CC=CC4)N2C)(C)C"}, {"compound_id": 3257307, "pref_name": "RAC-4-HYDROXYNONENAL", "inchikey": "JVJFIQYAHPMBBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3", "smiles": "CCCCCC(C=CC=O)O"}, {"compound_id": 3259730, "pref_name": "1,4-DIHYDRO-1-PHENYL-4-(TRIMETHYLSILYL)-5H-TETRAZOL-5-ONE", "inchikey": "JFKKCQBOYLNEDE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N4OSi/c1-16(2,3)14-10(15)13(11-12-14)9-7-5-4-6-8-9/h4-8H,1-3H3", "smiles": "O=C1N(N=NN1[Si](C)(C)C)C=2C=CC=CC2"}, {"compound_id": 2127289, "pref_name": "MAPRACORAT", "inchikey": "VJGFOYBQOIPQFY-XMMPIXPASA-N", "inchi": "InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1", "smiles": "Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1"}, {"compound_id": 3228924, "pref_name": "2-ACETAMIDO-6-(PHENYLTHIO)BENZOIC ACID", "inchikey": "VOKXGVHRVUGNCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3S/c1-10(17)16-12-8-5-9-13(14(12)15(18)19)20-11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17)(H,18,19)", "smiles": "CC(=O)Nc1c(C(=O)O)c(Sc2ccccc2)ccc1"}, {"compound_id": 3195370, "pref_name": "N-(1,2,2-TRIMETHYLPROPYL)FORMAMIDE", "inchikey": "NFBFERYHCPXWCC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO/c1-6(8-5-9)7(2,3)4/h5-6H,1-4H3,(H,8,9)", "smiles": "O=CNC(C)C(C)(C)C"}, {"compound_id": 3201887, "pref_name": "1-TERT-BUTYL-3,4,5-TRIMETHYL-2,6-DINITROBENZENE", "inchikey": "MINYPECWDZURGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3", "smiles": "Cc1c(C)c(c(c(c1C)N(=O)=O)C(C)(C)C)N(=O)=O"}, {"compound_id": 3219993, "pref_name": "DODECANE, 1-(ETHENYLOXY)-", "inchikey": "LAYAKLSFVAPMEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O/c1-3-5-6-7-8-9-10-11-12-13-14-15-4-2/h4H,2-3,5-14H2,1H3", "smiles": "CCCCCCCCCCCCOC=C"}, {"compound_id": 3254318, "pref_name": "SULFURIC ACID, MONODECYL ESTER", "inchikey": "CSMFSDCPJHNZRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-10H2,1H3,(H,11,12,13)", "smiles": "CCCCCCCCCCOS(O)(=O)=O"}, {"compound_id": 3231709, "pref_name": "4-METHYLTHIAZOLIDINE-2-THIONE", "inchikey": "OUIAITHYQOIRPM-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7NS2/c1-3-2-7-4(6)5-3/h3H,2H2,1H3,(H,5,6)", "smiles": "S=C1SCC(N1)C"}, {"compound_id": 3209957, "pref_name": "5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-2,3-DIHYDRO-4H-CHROMEN-4-ONE SODIUM SALT", "inchikey": "FTODBIPDTXRIGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3", "smiles": "Oc1ccc(cc1OC)C3CC(=O)c2c(cc(O)cc2O)O3"}, {"compound_id": 3460730, "pref_name": "5-HYDROXY-3,4-DIPHENYL-6-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)-THIENO[2,3-C]PYRIDAZINE", "inchikey": "AAAQGLGZNDUBJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16N4O2S/c31-22-20-19(16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)27-30-26(20)33-23(22)25-29-28-24(32-25)18-14-8-3-9-15-18/h1-15,31H", "smiles": "Oc1c(sc2nnc(c3ccccc3)c(c4ccccc4)c12)c5oc(nn5)c6ccccc6"}, {"compound_id": 3246356, "pref_name": "C.I. REACTIVE ORANGE 12", "inchikey": "DSKGJDYCSBLEMI-UHFFFAOYSA-K", "inchi": "InChI=1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)/b30-29+", "smiles": "[Na+].[Na+].[Na+].NC(=O)Nc1cc(Nc2nc(Cl)nc(N)n2)ccc1N=Nc1c(cc2cc(cc(c2c1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3233896, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, 2,2-DIMETHYL-1-(1-METHYLETHYL)-3-(2-METHYL-1-OXOPROPOXY)PROPYL PHENYLMETHYL ESTER", "inchikey": "HPZSSCRWFLKGOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H34O6/c1-18(2)23(27(5,6)17-32-24(28)19(3)4)33-26(30)22-15-11-10-14-21(22)25(29)31-16-20-12-8-7-9-13-20/h7-15,18-19,23H,16-17H2,1-6H3", "smiles": "CC(C)C(OC(=O)c1ccccc1C(=O)OCc1ccccc1)C(C)(C)COC(=O)C(C)C"}, {"compound_id": 3217371, "pref_name": "1-(2-HYDROXY-5-METHOXYPHENYL)ETHAN-1-ONE", "inchikey": "MLIBGOFSXXWRIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3", "smiles": "COc1cc(C(=O)C)c(O)cc1"}, {"compound_id": 3242173, "pref_name": "4-(TRIFLUOROMETHYL)BENZYLIC ALCOHOL", "inchikey": "MOOUWXDQAUXZRG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4,12H,5H2", "smiles": "FC(F)(F)C1=CC=C(C=C1)CO"}, {"compound_id": 3439974, "pref_name": "ETHYL-2-(4-(4-CYANOPHENYLAMINO)-6-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO)ACETATE", "inchikey": "IMOSWHAJGGJHPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N7O4/c1-3-34-21(33)14-26-22-28-23(27-16-10-8-15(13-25)9-11-16)30-24(29-22)35-19-12-20(32)31(2)18-7-5-4-6-17(18)19/h4-12H,3,14H2,1-2H3,(H2,26,27,28,29,30)", "smiles": "CCOC(=O)CNc1nc(Nc2ccc(cc2)C#N)nc(OC3=CC(=O)N(C)c4ccccc34)n1"}, {"compound_id": 3226343, "pref_name": "2-CHLOROBENZAMIDE", "inchikey": "RBGDLYUEXLWQBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)", "smiles": "NC(=O)c1ccccc1Cl"}, {"compound_id": 3204384, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 11 EO", "inchikey": "ZLIJUMCPJLLAMJ-OUKQBFOZSA-N", "inchi": "InChI=1S/C40H81NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-42-21-23-44-25-27-46-29-31-48-33-35-50-37-39-52-40-38-51-36-34-49-32-30-47-28-26-45-24-22-43-20-18-41/h12-13H,2-11,14-41H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3200961, "pref_name": "DODECYLPENTADECYL METHACRYLATE", "inchikey": "JEBMFONDEFPKAD-UHFFFAOYSA-N", "inchi": "InChI=1/C31H60O2/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-30(33-31(32)29(3)4)27-25-23-21-19-16-14-12-10-8-6-2/h30H,3,5-28H2,1-2,4H3", "smiles": "O=C(OC(CCCCCCCCCCCC)CCCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3444219, "pref_name": "(S)-TERT-BUTYL 3-METHYL-1-OXO-1-(THIAZOL-2-YLAMINO)BUTAN-2-YLCARBAMATE", "inchikey": "IMKXEYSFACWQAF-VIFPVBQESA-N", "inchi": "InChI=1S/C13H21N3O3S/c1-8(2)9(15-12(18)19-13(3,4)5)10(17)16-11-14-6-7-20-11/h6-9H,1-5H3,(H,15,18)(H,14,16,17)/t9-/m0/s1", "smiles": "CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nccs1"}, {"compound_id": 3250860, "pref_name": "2-PROPENOIC ACID, 3-(3-NITROPHENYL)-", "inchikey": "WWXMVRYHLZMQIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4-", "smiles": "OC(=O)/C=Cc1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3202499, "pref_name": "(4S-(4ALPHA,5BETA,6ALPHA))-3,3-DIMETHYL-7-OXO-6-(PHENYLACETAMIDO)-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID 4-OXIDE", "inchikey": "FCZNNHHXCFARDY-ZGNRHRISSA-N", "inchi": "InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-,24+/m1/s1", "smiles": "CC1(C)C(N2[C@@H]([C@H](NC(=O)Cc3ccccc3)C2=O)S1=O)C(=O)O"}, {"compound_id": 3206004, "pref_name": "DECALIN", "inchikey": "NNBZCPXTIHJBJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2", "smiles": "C1CCC2CCCCC2C1"}, {"compound_id": 3456483, "pref_name": "(3AR,4S,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 3-NITROBENZOATE", "inchikey": "BPGSCNOHCGMLIM-ULBKPHCJSA-N", "inchi": "InChI=1S/C30H29NO11/c1-36-21-12-18-19(13-22(21)37-2)27(42-29(32)15-7-6-8-17(9-15)31(34)35)20-14-41-30(33)26(20)25(18)16-10-23(38-3)28(40-5)24(11-16)39-4/h6-13,20,25-27H,14H2,1-5H3/t20-,25+,26-,27+/m0/s1", "smiles": "COc1cc2[C@@H](OC(=O)c3cccc(c3)[N+](=O)[O-])[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c2cc1OC"}, {"compound_id": 3437798, "pref_name": "ETHYL,PHENPROPYL-1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "WXSYBMKCIOHMEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N4O4S/c1-5-37-28(35)25-20(2)32-21(3)26(29(36)38-18-12-15-22-13-8-6-9-14-22)27(25)24-19-31-30(39-4)34(24)33-23-16-10-7-11-17-23/h6-11,13-14,16-17,19,27,32-33H,5,12,15,18H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OCCCc4ccccc4)C"}, {"compound_id": 2128649, "pref_name": "VERAPAMIL", "inchikey": "SGTNSNPWRIOYBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3", "smiles": "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC"}, {"compound_id": 2319709, "pref_name": "FIBOFLAPON", "inchikey": "DFQGDHBGRSTTHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43)", "smiles": "CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1"}, {"compound_id": 3450071, "pref_name": "5-[[4-(4-PHENYLBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "JDXUWYNBWXEGRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O3S/c26-21-20(24-23(29)25-21)14-15-6-12-19(13-7-15)28-22(27)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-13,20H,14H2,(H2,24,25,26,29)", "smiles": "O=C(Oc1ccc(CC2NC(=S)NC2=O)cc1)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3457153, "pref_name": "N-(2-CHLORO-4-CYANOPHENYL)-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE", "inchikey": "HSMSPQFNUZVNBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClF3N2O2S/c15-12-6-9(8-19)4-5-13(12)20-23(21,22)11-3-1-2-10(7-11)14(16,17)18/h1-7,20H", "smiles": "FC(F)(F)c1cccc(c1)S(=O)(=O)Nc2ccc(cc2Cl)C#N"}, {"compound_id": 3445146, "pref_name": "1-(4-METHOXYPHENYL)-3-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)UREA", "inchikey": "QKPVUTWOEJISBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O3/c1-11-18-15-6-4-3-5-14(15)16(22)21(11)20-17(23)19-12-7-9-13(24-2)10-8-12/h3-10H,1-2H3,(H2,19,20,23)", "smiles": "COc1ccc(NC(=O)NN2C(=Nc3ccccc3C2=O)C)cc1"}, {"compound_id": 3204908, "pref_name": "9-HETE", "inchikey": "KATOYYZUTNAWSA-ZMTMACIGSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14-", "smiles": "CCCCC/C=CC/C=CCC(/C=CC=C/CCCC(=O)O)O"}, {"compound_id": 3440371, "pref_name": "1-(3-CHLORO-2-METHYL-4-METHYLSULFANYL-PHENYL)-BUTANE-1,2,3-TRIONE-2-OXIME", "inchikey": "KTIRZMPTCHXHEI-KAMYIIQDSA-N", "inchi": "InChI=1S/C12H12ClNO3S/c1-6-8(4-5-9(18-3)10(6)13)12(16)11(14-17)7(2)15/h4-5,17H,1-3H3/b14-11-", "smiles": "CSc1ccc(C(=O)\\C(=N/O)\\C(=O)C)c(C)c1Cl"}, {"compound_id": 3227735, "pref_name": "ISOPOLINATE", "inchikey": "LMHHRCOWPQNFTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NOS/c1-9(2)13-10(12)11-7-5-3-4-6-8-11/h9H,3-8H2,1-2H3", "smiles": "CC(C)SC(=O)N1CCCCCC1"}, {"compound_id": 3442719, "pref_name": "3-(4-ACETYLPHENYL)-6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "WBNSLOIHIDYPMS-WZNAITLGSA-N", "inchi": "InChI=1S/C26H28N2O7/c1-15(29)17-9-11-18(12-10-17)28-20(30)13-19(27-25(28)31)21-22(32-14-16-7-5-4-6-8-16)23-24(33-21)35-26(2,3)34-23/h4-12,19,21-24H,13-14H2,1-3H3,(H,27,31)/t19?,21-,22+,23-,24-/m1/s1", "smiles": "CC(=O)c1ccc(cc1)N2C(=O)CC(NC2=O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc5ccccc5"}, {"compound_id": 3252598, "pref_name": "5-O-METHYL-MYO-INOSITOL", "inchikey": "DSCFFEYYQKSRSV-MVWKSXLKSA-N", "inchi": "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5+,6-,7?", "smiles": "COC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O"}, {"compound_id": 3223890, "pref_name": "TRIETHYLDIALUMINIUM TRICHLORIDE", "inchikey": "DBINYUAUWPSIHI-UHFFFAOYSA-M", "inchi": "InChI=1/3C2H5.2Al.ClH.2Cl/c3*1-2;;;;;/h3*1H2,2H3;;;1H;;/q;;;;-1;;2*+1/p-1/rC6H15Al2Cl3/c1-4-7(5-2)10-8(9,6-3)11-7/h4-6H2,1-3H3", "smiles": "CC[Al-]1(Cl)[Cl+][Al-](CC)(CC)[Cl+]1"}, {"compound_id": 3442725, "pref_name": "1-(4-BROMOBENZYL)-3-(4-CHLORO-3-METHYLPHENYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "CPAHWLSRIITBDW-WZNAITLGSA-N", "inchi": "InChI=1S/C26H28BrClN2O6/c1-14-11-17(9-10-18(14)28)30-20(31)12-19(29(25(30)32)13-15-5-7-16(27)8-6-15)21-22(33-4)23-24(34-21)36-26(2,3)35-23/h5-11,19,21-24H,12-13H2,1-4H3/t19?,21-,22+,23-,24-/m1/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C3CC(=O)N(C(=O)N3Cc4ccc(Br)cc4)c5ccc(Cl)c(C)c5"}, {"compound_id": 3214026, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(2,2,4-TRIMETHYL-3-OXO-1-BICYCLO[2.2.1]HEPTANYL)OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "VVWUPIMWCSAYJM-IVSAUMCASA-N", "inchi": "InChI=1S/C16H24O8/c1-14(2)13(22)15(3)4-5-16(14,6-15)24-12-9(19)7(17)8(18)10(23-12)11(20)21/h7-10,12,17-19H,4-6H2,1-3H3,(H,20,21)/t7-,8-,9+,10-,12?,15?,16?/m0/s1", "smiles": "CC1(C)C(=O)C2(C)CCC1(C2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3216305, "pref_name": "1-BROMOBUT-2-ENE", "inchikey": "AVMHMVJVHYGDOO-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7Br/c1-2-3-4-5/h2-3H,4H2,1H3", "smiles": "BrCC=CC"}, {"compound_id": 3450154, "pref_name": "N-(3-(4-(2-ETHYLBUTYL)PHENOXY)PROPYL)-O-ISOPROPYLHYDROXYLAMINE", "inchikey": "YQIXJNDJDBFLQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31NO2/c1-5-16(6-2)14-17-8-10-18(11-9-17)20-13-7-12-19-21-15(3)4/h8-11,15-16,19H,5-7,12-14H2,1-4H3", "smiles": "CCC(CC)Cc1ccc(OCCCNOC(C)C)cc1"}, {"compound_id": 3256787, "pref_name": "2,4,5-TRIMETHYL-1,3-DIOXOLANE", "inchikey": "HLEXJAVJCZLRTH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-4-5(2)8-6(3)7-4/h4-6H,1-3H3", "smiles": "O1C(OC(C)C1C)C"}, {"compound_id": 3436366, "pref_name": "3-O-ISOPROPYLKARANJONOL", "inchikey": "YTTYOAYKVAJIBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O4/c1-12(2)23-20-17(21)15-8-9-16-14(10-11-22-16)19(15)24-18(20)13-6-4-3-5-7-13/h3-12H,1-2H3", "smiles": "CC(C)OC1=C(Oc2c(ccc3occc23)C1=O)c4ccccc4"}, {"compound_id": 3261366, "pref_name": "4-HYDROXY-8-(TRIFLUOROMETHYL)QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "GQZVPBYGGIQINZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H6F3NO3/c12-11(13,14)7-3-1-2-5-8(7)15-4-6(9(5)16)10(17)18/h1-4H,(H,15,16)(H,17,18)", "smiles": "O=C(O)C1=CN=C2C(C=CC=C2C(F)(F)F)=C1O"}, {"compound_id": 3206145, "pref_name": "1,3-DIHYDRO-5-METHYL-2H-BENZIMIDAZOLE-2-THIONE", "inchikey": "CWIYBOJLSWJGKV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8N2S/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)", "smiles": "S=C1NC2=CC=C(C=C2N1)C"}, {"compound_id": 3248130, "pref_name": "3-DECANONE", "inchikey": "XJLDYKIEURAVBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3", "smiles": "CCCCCCCC(=O)CC"}, {"compound_id": 3207800, "pref_name": "7-HEXYLOXEPAN-2-ONE", "inchikey": "FRTMRFCNTDDSOB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3", "smiles": "O=C1OC(CCCC1)CCCCCC"}, {"compound_id": 3432026, "pref_name": "SID49643940 ", "inchikey": "NIELLPWNUAZBGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14FN3O3S/c1-23-12-4-3-5-13(24-2)14(12)15(22)19-17-21-20-16(25-17)10-6-8-11(18)9-7-10/h3-9H,1-2H3,(H,19,21,22)", "smiles": "COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccc(F)cc3"}, {"compound_id": 3248538, "pref_name": "TRANSCAINIDE", "inchikey": "MFKCGXDCHAFQQZ-RTBURBONSA-N", "inchi": "InChI=1S/C22H35N3O2/c1-16-8-7-9-17(2)20(16)23-21(27)22(24(3)4)12-14-25(15-13-22)18-10-5-6-11-19(18)26/h7-9,18-19,26H,5-6,10-15H2,1-4H3,(H,23,27)/t18-,19-/m1/s1", "smiles": "CN(C)C1(CCN(CC1)[C@@H]2CCCC[C@H]2O)C(=O)Nc3c(C)cccc3C"}, {"compound_id": 3210669, "pref_name": "3-CHLOROPROPYLAMINE", "inchikey": "BZFKSWOGZQMOMO-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8ClN/c4-2-1-3-5/h1-3,5H2", "smiles": "NCCCCl"}, {"compound_id": 3459507, "pref_name": "N2,N4-BIS(4-METHOXY-2-METHYLQUINOLIN-6-YL)-6-(METHYLTHIO)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "IOGGKWCHVBUUOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N7O2S/c1-14-10-22(34-3)18-12-16(6-8-20(18)27-14)29-24-31-25(33-26(32-24)36-5)30-17-7-9-21-19(13-17)23(35-4)11-15(2)28-21/h6-13H,1-5H3,(H2,29,30,31,32,33)", "smiles": "COc1cc(C)nc2ccc(Nc3nc(Nc4ccc5nc(C)cc(OC)c5c4)nc(SC)n3)cc12"}, {"compound_id": 3194620, "pref_name": "PHENOL, 2,2'-METHYLENEBIS[4-(1,1,3,3-TETRAMETHYLBUTYL)-", "inchikey": "NHKWEDRAPLIPAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H44O2/c1-26(2,3)18-28(7,8)22-11-13-24(30)20(16-22)15-21-17-23(12-14-25(21)31)29(9,10)19-27(4,5)6/h11-14,16-17,30-31H,15,18-19H2,1-10H3", "smiles": "CC(C)(C)CC(C)(C)c1cc(Cc2c(O)ccc(c2)C(C)(C)CC(C)(C)C)c(O)cc1"}, {"compound_id": 3429698, "pref_name": "REL-PENTAZOCINE", "inchikey": "VOKSWYLNZZRQPF-NIKGAXFTSA-N", "inchi": "InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18-,19-/m1/s1", "smiles": "C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C"}, {"compound_id": 3208630, "pref_name": "IOTRIOXIDE", "inchikey": "WIHNMHCKXOKXHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22I6N2O9/c25-11-9-13(27)21(19(29)17(11)23(35)36)31-15(33)1-3-39-5-7-41-8-6-40-4-2-16(34)32-22-14(28)10-12(26)18(20(22)30)24(37)38/h9-10H,1-8H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38)", "smiles": "OC(=O)c1c(I)cc(I)c(NC(=O)CCOCCOCCOCCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I"}, {"compound_id": 3203451, "pref_name": "1-DODECANOL", "inchikey": "LQZZUXJYWNFBMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3", "smiles": "CCCCCCCCCCCCO"}, {"compound_id": 3233994, "pref_name": "3-BUTYL-1-((PERFLUOROHEXYL)ETH-2-YL)-1H-IMIDAZOL-3-IUM HEXAFLUOROPHOSPHATE", "inchikey": "XPWVKMRONQMDKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F13N2/c1-2-3-5-29-7-8-30(9-29)6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h7-9H,2-6H2,1H3/q+1", "smiles": "F[P-](F)(F)(F)(F)F.CCCC[N+]1=CN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3247039, "pref_name": "PROPANEDIOIC ACID, [(2,5-DIMETHOXYPHENYL)METHYLENE]-, DIETHYL ESTER", "inchikey": "SDKURJSMAYMSOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20O6/c1-5-21-15(17)13(16(18)22-6-2)10-11-9-12(19-3)7-8-14(11)20-4/h7-10H,5-6H2,1-4H3", "smiles": "CCOC(=O)C(=Cc1cc(OC)ccc1OC)C(=O)OCC"}, {"compound_id": 3454005, "pref_name": "4-(PYRIDIN-2-YLMETHOXY)BENZIMIDAMIDE HYDROCHLORIDE", "inchikey": "LIPDCBIKPQSABL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O.ClH/c14-13(15)10-4-6-12(7-5-10)17-9-11-3-1-2-8-16-11;/h1-8H,9H2,(H3,14,15);1H", "smiles": "Cl.NC(=N)c1ccc(OCc2ccccn2)cc1"}, {"compound_id": 3230414, "pref_name": "DICYCLOHEXYL PHTHALATE", "inchikey": "VOWAEIGWURALJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2", "smiles": "O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1"}, {"compound_id": 3236425, "pref_name": "1-[[4-[(DIMETHYLPHENYL)AZO]DIMETHYLPHENYL]AZO]-2-NAPHTHOL", "inchikey": "KBQLHHZOZSGQGO-UHFFFAOYSA-N", "inchi": "InChI=1/C26H24N4O/c1-16-8-7-11-22(17(16)2)27-28-23-13-14-24(19(4)18(23)3)29-30-26-21-10-6-5-9-20(21)12-15-25(26)31/h5-15,31H,1-4H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=CC=C(N=NC4=CC=CC(=C4C)C)C(=C3C)C"}, {"compound_id": 3451446, "pref_name": "3-(3-CHLOROPHENYL)-N-ISOBUTYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "ZMMHYRBJHKORBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClN3S/c1-10(2)9-16-14(19)18-7-6-13(17-18)11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,19)", "smiles": "CC(C)CNC(=S)N1CCC(=N1)c2cccc(Cl)c2"}, {"compound_id": 3228875, "pref_name": "HMMM TP243", "inchikey": "QJQMZQYWVWCKJV-UHFFFAOYSA-N", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(C=O))N"}, {"compound_id": 3437072, "pref_name": "7-BROMO-4-HEXYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "AVJWZLMZXWARFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18BrNO2/c1-2-3-4-5-8-16-12-7-6-11(15)9-13(12)18-10-14(16)17/h6-7,9H,2-5,8,10H2,1H3", "smiles": "CCCCCCN1C(=O)COc2cc(Br)ccc12"}, {"compound_id": 3210900, "pref_name": "ASPARTIC ACID, 1,4-DIETHYL ESTER", "inchikey": "HMNXRLQSCJJMBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6H,3-5,9H2,1-2H3/t6-/m0/s1", "smiles": "CCOC(=O)C[C@H](N)C(=O)OCC"}, {"compound_id": 3238854, "pref_name": "METHYL  GLUCETH-10", "inchikey": "UITSPQLTFPTHJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O10/c1-20-15-14(24-9-5-19)13(23-8-4-18)12(22-7-3-17)11(25-15)10-21-6-2-16/h11-19H,2-10H2,1H3/t11-,12?,13?,14?,15-/m1/s1", "smiles": "CO[C@@H]1O[C@H](COCCO)C(OCCO)C(OCCO)C1OCCO"}, {"compound_id": 3453053, "pref_name": "2-(1-(4-(4-(4-HYDROXYBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "QOUAIVIICFKKGN-NFONABDZSA-N", "inchi": "InChI=1S/C20H19N5O2S/c1-12(23-24-20(21)28)15-5-7-16(8-6-15)25-13(2)22-18(19(25)27)11-14-3-9-17(26)10-4-14/h3-11,26H,1-2H3,(H3,21,24,28)/b18-11+,23-12+", "smiles": "C\\C(=N/NC(=S)N)\\c1ccc(cc1)N2C(=N\\C(=C\\c3ccc(O)cc3)\\C2=O)C"}, {"compound_id": 3193917, "pref_name": "(2S)-2-AMINO-5-[[(2R)-1-(CARBOXYMETHYLAMINO)-3-[(8-HYDROXY-7,8-DIHYDROBENZO[A]PYREN-7-YL)OXYSULFANYL]-1-OXOPROPAN-2-YL]AMINO]-5-OXOPENTANOIC ACID", "inchikey": "FDOKFDNZZDFSTR-QMIJOYDGSA-N", "inchi": "InChI=1S/C30H29N3O8S/c31-21(30(39)40)9-11-24(35)33-22(29(38)32-13-25(36)37)14-42-41-28-20-12-17-5-4-15-2-1-3-16-6-7-19(27(17)26(15)16)18(20)8-10-23(28)34/h1-8,10,12,21-23,28,34H,9,11,13-14,31H2,(H,32,38)(H,33,35)(H,36,37)(H,39,40)/t21-,22-,23?,28?/m0/s1", "smiles": "c1cc2ccc3cc4c(C=CC(C4OSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O)c4ccc(c1)c2c34"}, {"compound_id": 3206104, "pref_name": "1-METHYL-4-(1-METHYLVINYL)CYCLOHEXYL ACETATE", "inchikey": "URVNHQCLMBMWIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3", "smiles": "CC(=C)C1CCC(C)(CC1)OC(C)=O"}, {"compound_id": 3123074, "pref_name": "SARUPARIB", "inchikey": "WQAVGRAETZEADU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N6O2/c1-3-16-11-19-20(26-21(16)29)10-15(12-24-19)14-27-6-8-28(9-7-27)17-4-5-18(25-13-17)22(30)23-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,23,30)(H,26,29)", "smiles": "CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O"}, {"compound_id": 2320907, "pref_name": "GLIQUIDONE", "inchikey": "LLJFMFZYVVLQKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)", "smiles": "COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C"}, {"compound_id": 3460418, "pref_name": "(S,E)-7-METHOXY-N-(4-(TRIFLUOROMETHYL)BENZYL)TETRADEC-4-ENAMIDE", "inchikey": 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2124670, "pref_name": "MICONAZOLE", "inchikey": "BYBLEWFAAKGYCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2", "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1"}, {"compound_id": 3444874, "pref_name": "N6,N6,N8-TRIMETHYL-9-(3-METHYLBENZYL)-9H-PURINE-6,8-DIAMINE", "inchikey": "ZMTOHUKSMASXGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N6/c1-11-6-5-7-12(8-11)9-22-15-13(20-16(22)17-2)14(21(3)4)18-10-19-15/h5-8,10H,9H2,1-4H3,(H,17,20)", "smiles": "CNc1nc2c(ncnc2n1Cc3cccc(C)c3)N(C)C"}, {"compound_id": 3255515, "pref_name": "N-(6-AMINOHEXYL)-D-GLUCONAMIDE", "inchikey": "KMQNDXVFOHANIQ-CHWFTXMASA-N", "inchi": "InChI=1S/C12H26N2O6/c13-5-3-1-2-4-6-14-12(20)11(19)10(18)9(17)8(16)7-15/h8-11,15-19H,1-7,13H2,(H,14,20)/t8-,9+,10+,11+/m0/s1", "smiles": "NCCCCCCNC(=O)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3235991, "pref_name": "NAROPARCIL", "inchikey": "IMAFEPKOGMHYNH-LULLPPNCSA-N", "inchi": "InChI=1S/C19H17NO4S2/c20-9-11-1-3-12(4-2-11)16(22)13-5-7-14(8-6-13)26-19-18(24)17(23)15(21)10-25-19/h1-8,15,17-19,21,23-24H,10H2/t15-,17+,18-,19+/m1/s1", "smiles": "O[C@@H]1CS[C@@H](Sc2ccc(cc2)C(=O)c3ccc(cc3)C#N)[C@H](O)[C@H]1O"}, {"compound_id": 3211948, "pref_name": "25-HYDROXY-SIROLIMUS", "inchikey": "JMPXWMAQDNEFCU-JNMYBDOASA-N", "inchi": "InChI=1S/C51H79NO14/c1-30-16-12-11-13-17-31(2)41(62-8)27-37-21-19-35(6)51(61,66-37)47(57)48(58)52-23-15-14-18-38(52)49(59)65-42(33(4)25-36-20-22-39(53)43(26-36)63-9)28-40(54)32(3)24-34(5)44(55)45(64-10)46(56)50(7,60)29-30/h11-13,16-17,24,30,32-33,35-39,41-45,53,55,60-61H,14-15,18-23,25-29H2,1-10H3/b13-11+,16-12-,31-17+,34-24-/t30-,32+,33+,35+,36-,37-,38-,39+,41+,42-,43+,44+,45+,50-,51+/m0/s1", "smiles": "C[C@H]1/C=CC=CC=C(/C)[C@@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@H]([C@H](C(=O)[C@](C)(C1)O)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)(O)O2)OC"}, {"compound_id": 3431228, "pref_name": 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"QQOALHQRKUYNIC-UHFFFAOYSA-L", "inchi": "InChI=1/2C5H11NS2.Cd/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-2", "smiles": "[Cd+2].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-]"}, {"compound_id": 3218412, "pref_name": "3-(DODECYLAMINO)PROPIONONITRILE", "inchikey": "DKRQDOPNZFOLQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30N2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h17H,2-12,14-15H2,1H3", "smiles": "CCCCCCCCCCCCNCCC#N"}, {"compound_id": 3429507, "pref_name": "[(1S)-5-{3-[2-METHOXY-4-(4,5,6,7-TETRAHYDRO-1,3-BENZOTHIAZOL-2-YL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "NPZMDWHUIIGJNS-IBGZPJMESA-N", "inchi": "InChI=1S/C28H31NO5S/c1-32-25-16-20(28-29-23-5-2-3-6-26(23)35-28)9-12-24(25)34-14-4-13-33-21-10-11-22-18(15-21)7-8-19(22)17-27(30)31/h9-12,15-16,19H,2-8,13-14,17H2,1H3,(H,30,31)/t19-/m0/s1", "smiles": "COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc5CCCCc5s4"}, {"compound_id": 3236087, "pref_name": "(R*,S*)-2,3-DIPHENYLSUCCINIC ACID", "inchikey": 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"InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3/b7-6+,11-10-", "smiles": "CCCC/C=C/CC/C=CCCCCCCOC(=O)C;CCCC/C=C/CCC=C/CCCCCCOC(C)=O"}, {"compound_id": 3200267, "pref_name": "TRIDODECYLALUMINIUM", "inchikey": "XBEXIHMRFRFRAM-UHFFFAOYSA-N", "inchi": "InChI=1/3C12H25.Al/c3*1-3-5-7-9-11-12-10-8-6-4-2;/h3*1,3-12H2,2H3;/rC36H75Al/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3", "smiles": "CCCCCCCCCCCC[Al](CCCCCCCCCCCC)CCCCCCCCCCCC"}, {"compound_id": 3460720, "pref_name": "3-(4-(5-(4-HYDROXYPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "XZUQJBRGDQDULJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H24N4O3/c1-20-32-27-10-6-5-9-26(27)31(38)34(20)24-15-11-23(12-16-24)30(37)35-29(22-13-17-25(36)18-14-22)19-28(33-35)21-7-3-2-4-8-21/h2-18,29,36H,19H2,1H3", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(cc3)C(=O)N4N=C(CC4c5ccc(O)cc5)c6ccccc6"}, {"compound_id": 3455465, "pref_name": "N-(4-METHOXYPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "XRUBJFFXDJLMBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F3N2O4/c1-9-13(15(16,17)18)19-24-14(9)23-8-12(21)20(2)10-4-6-11(22-3)7-5-10/h4-7H,8H2,1-3H3", "smiles": "COc1ccc(cc1)N(C)C(=O)COc2onc(c2C)C(F)(F)F"}, {"compound_id": 3244519, "pref_name": "ERYTHRARTINE", "inchikey": "QWWCVLZNFFVFTR-AXHNFQJDSA-N", "smiles": "CO[C@@H]1C[C@@]23C(=CCN2C[C@@H](C4=CC(=C(C=C34)OC)OC)O)C=C1"}, {"compound_id": 3213178, "pref_name": "4'-DEOXY-20',20'-DIFLUORO-C'-NORVINCALEUKOBLASTINE (VINFLUNINE)", "inchikey": "NMDYYWFGPIMTKO-KLCPSUAYSA-N", "inchi": "InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1", "smiles": "CCC12C=CCN3CCC4(C13)C(N(C)c1cc(OC)c(cc41)C1(CC3CC(CN(C3)Cc3c1[nH]c1ccccc31)C(C)(F)F)C(=O)OC)C(O)(C2OC(C)=O)C(=O)OC"}, {"compound_id": 3194143, "pref_name": "3-[(2,3-DICHLOROPHENYL)METHYLENE]CARBAZAMIDINE", "inchikey": "WLTSTDGGFCQWTK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8Cl2N4/c9-6-3-1-2-5(7(6)10)4-13-14-8(11)12/h1-4H,(H4,11,12,14)", "smiles": "ClC1=CC=CC(C=NNC(=N)N)=C1Cl"}, {"compound_id": 3238217, "pref_name": "(3-CHLOROPROPYL)(DIMETHOXY)METHYLSILANE", "inchikey": "KNTKCYKJRSMRMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15ClO2Si/c1-8-10(3,9-2)6-4-5-7/h4-6H2,1-3H3", "smiles": "ClCCCC(OC)(OC)[SiH3]"}, {"compound_id": 3456798, "pref_name": "2-METHOXY-5-M-TOLYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "GZWRKXIUYSYHNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14NO2PS/c1-8-4-3-5-9(6-8)10-7-11-14(15,12-2)13-10/h3-6,10H,7H2,1-2H3,(H,11,15)", "smiles": "COP1(=S)NCC(O1)c2cccc(C)c2"}, {"compound_id": 3261411, "pref_name": "CHEMBL284153", "inchikey": "MJPCBPHRCHYZRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N2O/c1-3-8-14(9-4-1)17-18(15-10-5-2-6-11-15)21-19(20-17)16-12-7-13-22-16/h1-13H,(H,20,21)", "smiles": "C1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=CO3)C4=CC=CC=C4"}, {"compound_id": 3211557, "pref_name": "4-METHYLPHENYL 3-METHYLBUTANOATE", "inchikey": "MVDPTWHTUYDLTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3", "smiles": "CC(C)CC(=O)Oc1ccc(C)cc1"}, {"compound_id": 3239210, "pref_name": "2-[(4-CHLORO-2-NITROPHENYL)AZO]-3-OXO-N-(O-TOLYL)BUTYRAMIDE", "inchikey": "LBFPUDOPAKZQRX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15ClN4O4/c1-10-5-3-4-6-13(10)19-17(24)16(11(2)23)21-20-14-8-7-12(18)9-15(14)22(25)26/h3-9,16H,1-2H3,(H,19,24)", "smiles": "O=C(NC=1C=CC=CC1C)C(N=NC2=CC=C(Cl)C=C2[N+](=O)[O-])C(=O)C"}, {"compound_id": 2127616, "pref_name": "OMIGAPIL", "inchikey": "QLMMOGWZCFQAPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3", "smiles": "C#CCN(C)CC1=Cc2ccccc2Oc2ccccc21"}, {"compound_id": 3256236, "pref_name": "ELEUTHEROSIDE E", "inchikey": "FFDULTAFAQRACT-RGFZIUCCSA-N", "inchi": "InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15?,16?,21-,22+,23-,24+,25+,26-,27-,28+,29?,30?,33+,34-", "smiles": "COc1cc(cc(OC)c1O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C3OCC4C3COC4c5cc(OC)c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(OC)c5"}, {"compound_id": 3194952, "pref_name": "BENZO(F)QUINOLINE", "inchikey": "HCAUQPZEWLULFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H", "smiles": "c1cc2ccc3ncccc3c2cc1"}, {"compound_id": 3239992, "pref_name": "ETHYL 3-[2-BROMO-4-(TRIFLUOROMETHYL)PHENYL]-2-CYANOACRYLATE", "inchikey": "IQXGKIDXUFMKPE-WEVVVXLNSA-N", "inchi": "InChI=1/C13H9BrF3NO2/c1-2-20-12(19)9(7-18)5-8-3-4-10(6-11(8)14)13(15,16)17/h3-6H,2H2,1H3", "smiles": "N#CC(=CC1=CC=C(C=C1Br)C(F)(F)F)C(=O)OCC"}, {"compound_id": 3220123, "pref_name": "BAKEPROFEN", "inchikey": "YGXYIWJVXOILPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-11(16(18)19)20-14-9-5-8-13(10-14)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)", "smiles": "CC(Oc1cccc(c1)C(=O)c2ccccc2)C(O)=O"}, {"compound_id": 3210528, "pref_name": "MESOSULFURON", "inchikey": "MAYMYMXYWIVVOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N5O9S2/c1-29-12-7-13(30-2)19-15(18-12)20-16(24)21-32(27,28)11-6-9(8-17-31(3,25)26)4-5-10(11)14(22)23/h4-7,17H,8H2,1-3H3,(H,22,23)(H2,18,19,20,21,24)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(CNS(C)(=O)=O)ccc2C(O)=O)n1"}, {"compound_id": 3230272, "pref_name": "TRICHLORO(1,1,2,2-TETRAFLUOROETHYL)SILANE", "inchikey": "XYTDULITXIJJOW-UHFFFAOYSA-N", "inchi": "InChI=1/C2HCl3F4Si/c3-10(4,5)2(8,9)1(6)7/h1H", "smiles": "FC(F)C(F)(F)[Si](Cl)(Cl)Cl"}, {"compound_id": 2322433, "pref_name": "ETHER", "inchikey": "RTZKZFJDLAIYFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3", "smiles": "CCOCC"}, {"compound_id": 3426931, "pref_name": "2'-HYDROXYCHALCONE", "inchikey": "AETKQQBRKSELEL-ZHACJKMWSA-N", "inchi": "InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+", "smiles": "Oc1ccccc1C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3198036, "pref_name": "\u00df,4-DIMETHYLCYCLOHEX-3-ENE-1-PROPIONIC ACID", "inchikey": "NQUREYWIIIRLGK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-8-3-5-10(6-4-8)9(2)7-11(12)13/h3,9-10H,4-7H2,1-2H3,(H,12,13)", "smiles": "O=C(O)CC(C)C1CC=C(C)CC1"}, {"compound_id": 3245488, "pref_name": "ANDRASTIN D", "inchikey": "SMUNNMAWNRFDPB-UWWAQUNASA-N", "inchi": "InChI=1S/C26H36O5/c1-14-13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-24(17,6)26(21(30)31-8)20(29)15(2)19(28)25(14,26)7/h13,16-17,28H,9-12H2,1-8H3/t16-,17+,23-,24+,25+,26-/m1/s1", "smiles": "CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)C"}, {"compound_id": 3437661, "pref_name": "N-[(1-METHYL-1H-PYRAZOLE-4-YL)CARBONYL]-N'-(4-ETHYLPHENYL)-THIOUREA", "inchikey": "CPGRYTCMFMNFOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4OS/c1-3-10-4-6-12(7-5-10)16-14(20)17-13(19)11-8-15-18(2)9-11/h4-9H,3H2,1-2H3,(H2,16,17,19,20)", "smiles": "CCc1ccc(NC(=S)NC(=O)c2cnn(C)c2)cc1"}, {"compound_id": 3429923, "pref_name": "N-(4-CHLORO-PHENYL)-4-(3-P-TOLYL-THIOUREIDO)-BENZENESULFONAMIDE ", "inchikey": "RRNJTBKEFICRFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClN3O2S2/c1-14-2-6-16(7-3-14)22-20(27)23-17-10-12-19(13-11-17)28(25,26)24-18-8-4-15(21)5-9-18/h2-13,24H,1H3,(H2,22,23,27)", "smiles": "Cc1ccc(NC(=S)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(Cl)cc3)cc1"}, {"compound_id": 3249213, "pref_name": "CHLOROMETHYL METHACRYLATE", "inchikey": "JNNKWUPPLJTSSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO2/c1-4(2)5(7)8-3-6/h1,3H2,2H3", "smiles": "CC(=C)C(=O)OCCl"}, {"compound_id": 3208859, "pref_name": "1,3,5-TRIAZINE-2,4-DIAMINE, N-(1-METHYLETHYL)-6-(METHYLTHIO)-", "inchikey": "PWERJYSEXWGFLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N5S/c1-4(2)9-6-10-5(8)11-7(12-6)13-3/h4H,1-3H3,(H3,8,9,10,11,12)", "smiles": "CC(C)N=c1[nH]c(=N)nc([nH]1)SC"}, {"compound_id": 3443761, "pref_name": "2-(1-(4-NITROPHENYL)ETHYLIDENE)-N-(2-PHENOXYPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "IUXXKZNDDDGCKH-HZHRSRAPSA-N", "inchi": "InChI=1S/C21H18N4O4/c1-15(16-11-13-17(14-12-16)25(27)28)23-24-21(26)22-19-9-5-6-10-20(19)29-18-7-3-2-4-8-18/h2-14H,1H3,(H2,22,24,26)/b23-15+", "smiles": "C\\C(=N/NC(=O)Nc1ccccc1Oc2ccccc2)\\c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3207044, "pref_name": "2,2,3-TRIMETHYLCYCLOPENT-3-ENE-1-ETHANOL", "inchikey": "NPGPPCSBEMHHCR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,9,11H,5-7H2,1-3H3", "smiles": "OCCC1CC=C(C)C1(C)C"}, {"compound_id": 3443326, "pref_name": "PYRIDIN-3-YL-N-(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YLIDENE)METHANAMINE", "inchikey": "LVWFPBKKXDPCNA-NBVRZTHBSA-N", "inchi": "InChI=1S/C16H22N2/c1-15(2)13-6-7-16(15,3)14(9-13)18-11-12-5-4-8-17-10-12/h4-5,8,10,13H,6-7,9,11H2,1-3H3/b18-14+", "smiles": "CC1(C)C2CCC1(C)\\C(=N/Cc3cccnc3)\\C2"}, {"compound_id": 3441620, "pref_name": "(E)-13-(HEXADECYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "XYXXOWLRZVLWBH-UUDCSCGESA-N", "inchi": "InChI=1S/C30H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-28-34-32-29-24-21-18-15-12-13-16-19-22-25-30(33)31-27-26-29/h2-28H2,1H3,(H,31,33)/b32-29+", "smiles": "CCCCCCCCCCCCCCCCO\\N=C\\1/CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 3432870, "pref_name": "DIMETHYL 4-(4-CHLOROPHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE ", "inchikey": "XBDJVUHXRNRICA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO4/c1-9-13(16(20)22-3)15(11-5-7-12(18)8-6-11)14(10(2)19-9)17(21)23-4/h5-8,15,19H,1-4H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(Cl)cc2)C(=O)OC)C"}, {"compound_id": 3446984, "pref_name": "2-ISOPROPYL-6-METHYLPYRIMIDIN-4-YL MORPHOLINE-4-CARBOXYLATE", "inchikey": "VTVXLRYKDJBVAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O3/c1-9(2)12-14-10(3)8-11(15-12)19-13(17)16-4-6-18-7-5-16/h8-9H,4-7H2,1-3H3", "smiles": "CC(C)c1nc(C)cc(OC(=O)N2CCOCC2)n1"}, {"compound_id": 3236877, "pref_name": "2,4,6-TRIS(DIMETHYLAMINOMETHYL)PHENOL STEARIC ACID SALT (1:3)", "inchikey": "OGSBMEJBNLIKFH-UHFFFAOYSA-N", "inchi": "InChI=1S/3C18H36O2.C15H27N3O/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h3*2-17H2,1H3,(H,19,20);7-8,19H,9-11H2,1-6H3", "smiles": "CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1.CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O"}, {"compound_id": 3228686, "pref_name": "SODIUM 4-HYDROXY-6-[(1-OXOALLYL)AMINO]NAPHTHALENE-2-SULPHONATE", "inchikey": "SLNBXXGUWGADSV-UHFFFAOYSA-M", "inchi": "InChI=1/C13H11NO5S.Na/c1-2-13(16)14-9-4-3-8-5-10(20(17,18)19)7-12(15)11(8)6-9;/h2-7,15H,1H2,(H,14,16)(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=C(C=C)NC=1C=CC2=CC(=CC(O)=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 3193175, "pref_name": "4-ISOPROPYL-A,&LT", "inchikey": "SYRLDJWPKGBIER-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O/c1-11(2)13-6-8-14(9-7-13)15(4,5)10-12(3)16/h11-14,16H,6-10H2,1-5H3", "smiles": "OC(C)CC(C)(C)C1CCC(CC1)C(C)C"}, {"compound_id": 3460369, "pref_name": "3-(AMIDO HEXADECAN)-2-(4'-CHLOROPHENYL)-4-THIAZOLIDINONE", "inchikey": "FOQNNCGBULFEPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H38ClNO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(28)27-24(29)20-30-25(27)21-16-18-22(26)19-17-21/h16-19,25H,2-15,20H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)N1C(SCC1=O)c2ccc(Cl)cc2"}, {"compound_id": 3439205, "pref_name": "N-(4-((3-BUTYL-5-(4-CHLOROBENZYLAMINO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "MGONIYVTLWAWIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28ClN9O/c1-2-3-8-25-32-35-28(30-17-19-9-13-21(29)14-10-19)38(25)18-20-11-15-22(16-12-20)31-27(39)24-7-5-4-6-23(24)26-33-36-37-34-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,30,35)(H,31,39)(H,33,34,36,37)", "smiles": "CCCCc1nnc(NCc2ccc(Cl)cc2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3194313, "pref_name": "N-[TERT-BUTOXYCARBONYL]-L-SERINE", "inchikey": "FHOAKXBXYSJBGX-YFKPBYRVSA-N", "inchi": "InChI=1/C8H15NO5/c1-8(2,3)14-7(13)9-5(4-10)6(11)12/h5,10H,4H2,1-3H3,(H,9,13)(H,11,12)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CO"}, {"compound_id": 3193810, "pref_name": "1,3-PROPANEDIONE, 1-[4-(1-METHYLETHYL)PHENYL]-3-PHENYL-", "inchikey": "LALVCWMSKLEQMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O2/c1-13(2)14-8-10-16(11-9-14)18(20)12-17(19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3", "smiles": "CC(C)c1ccc(cc1)C(=O)CC(=O)c1ccccc1"}, {"compound_id": 3247824, "pref_name": "SULFAMOYL CHLORIDE, DIMETHYL-", "inchikey": "JFCHSQDLLFJHOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6ClNO2S/c1-4(2)7(3,5)6/h1-2H3", "smiles": "CN(C)S(Cl)(=O)=O"}, {"compound_id": 3196167, "pref_name": "METHYLPYRUVATE", "inchikey": "CWKLZLBVOJRSOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3", "smiles": "COC(=O)C(=O)C"}, {"compound_id": 3261157, "pref_name": "GLYCINE, N-(AMINOCARBONYL)-", "inchikey": "KZVRXPPUJQRGFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)", "smiles": "NC(=O)NCC(=O)O"}, {"compound_id": 3225734, "pref_name": "1H-BENZIMIDAZOLE, 1-ETHYL-2-METHYL-", "inchikey": "IPNPFISPYWNXBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2/c1-3-12-8(2)11-9-6-4-5-7-10(9)12/h4-7H,3H2,1-2H3", "smiles": "CCn1c(C)nc2c1cccc2"}, {"compound_id": 3433610, "pref_name": "(+)-(1S,5R,7R,8R)-TRANS-7,8-DIBROMO-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "KKINOWRCBWUPCJ-VWDOSNQTSA-N", "inchi": "InChI=1S/C8H10Br2O2/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h4-7H,1-3H2/t4-,5-,6+,7+/m0/s1", "smiles": "Br[C@@H]1C[C@H]2COC(=O)[C@H]2C[C@H]1Br"}, {"compound_id": 3455082, "pref_name": "1-(3-((1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)PHENYL)ETHANONE", "inchikey": "HXCNFPSYYFUQPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O2/c1-12(20)13-6-5-7-14(10-13)21-11-17-18-15-8-3-4-9-16(15)19(17)2/h3-10H,11H2,1-2H3", "smiles": "CC(=O)c1cccc(OCc2nc3ccccc3n2C)c1"}, {"compound_id": 3220182, "pref_name": "1-ETHYL-2-BENZIMIDAZOLINONE", "inchikey": "CXUCKELNYMZTRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)", "smiles": "CCn1c(=O)[nH]c2c1cccc2"}, {"compound_id": 2124618, "pref_name": "METHAZOLAMIDE", "inchikey": "FLOSMHQXBMRNHR-QPJJXVBHSA-N", "inchi": "InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+", "smiles": "CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C"}, {"compound_id": 3232458, "pref_name": "1-METHOXY-2-METHYL-4-NITROBENZENE", "inchikey": "QOZMIJZYJZQOBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3", "smiles": "COc1ccc(cc1C)[N+](=O)[O-]"}, {"compound_id": 3208732, "pref_name": "DIPOTASSIUM 6-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-4-[[1-(3-CHLORO-4-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]TOLUENE-3-SULPHONATE", "inchikey": "HBLOCACVACHTGZ-UHFFFAOYSA-L", "inchi": "InChI=1/C21H15Cl2F2N7O7S2.2K/c1-8-5-15(41(37,38)39)13(7-12(8)26-19-16(23)18(24)27-21(25)28-19)29-30-17-9(2)31-32(20(17)33)10-3-4-14(11(22)6-10)40(34,35)36;;/h3-7,17H,1-2H3,(H,26,27,28)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[K+].[K+].O=C1N(N=C(C)C1N=NC=2C=C(NC=3N=C(F)N=C(F)C3Cl)C(=CC2S(=O)(=O)[O-])C)C4=CC=C(C(Cl)=C4)S(=O)(=O)[O-]"}, {"compound_id": 3250417, "pref_name": "2-PROPENOIC ACID, 2-CYANO-3-(4-METHOXYPHENYL)-, PROPYL ESTER", "inchikey": "MAZUUFMIUTXWHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO3/c1-3-8-18-14(16)12(10-15)9-11-4-6-13(17-2)7-5-11/h4-7,9H,3,8H2,1-2H3/b12-9-", "smiles": "CCCOC(=O)C(=Cc1ccc(OC)cc1)C#N"}, {"compound_id": 3235301, "pref_name": "3,5,5-TRIMETHYLHEXYLAMINE", "inchikey": "SIABJTQKCPDDKL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21N/c1-8(5-6-10)7-9(2,3)4/h8H,5-7,10H2,1-4H3", "smiles": "NCCC(C)CC(C)(C)C"}, {"compound_id": 3261772, "pref_name": "1-DOCOSYL DIHYDROGEN BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "BVHZVLKWODIZIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-37-31(36)27-23-22-26(29(32)33)25-28(27)30(34)35/h22-23,25H,2-21,24H2,1H3,(H,32,33)(H,34,35)", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1c(cc(cc1)C(=O)O)C(=O)O"}, {"compound_id": 3254863, "pref_name": "2-(DIPROPYLAMINO)ETHANOL", "inchikey": "SWKPGMVENNYLFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO/c1-3-5-9(6-4-2)7-8-10/h10H,3-8H2,1-2H3", "smiles": "CCCN(CCC)CCO"}, {"compound_id": 3239769, "pref_name": "NICOSULFURON-TP UCSN", "inchikey": "DGJDFJVBNQLVJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N5O5S/c1-15(2)8(16)6-4-3-5-12-7(6)21(19,20)14-10(18)13-9(11)17/h3-5H,1-2H3,(H4,11,13,14,17,18)", "smiles": "O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N"}, {"compound_id": 3206178, "pref_name": "BIS(1-METHYLETHYL)PHENOL", "inchikey": "ZEFOXNBIQIPHOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(13)12(10)9(3)4/h5-9,13H,1-4H3", "smiles": "CC(C)c1cccc(O)c1C(C)C"}, {"compound_id": 3203966, "pref_name": "1-PENTANONE, 1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-", "inchikey": "HEMHFUODSZBALC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4/h5-10H2,1-4H3", "smiles": "CCCCC(=O)C1=C(C)CCCC1(C)C"}, {"compound_id": 3239221, "pref_name": "METHYL 2-[(7-HYDROXY-3,7-DIMETHYLOCTYL)AMINO]BENZOATE", "inchikey": "YLWASZIQQSARJP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H29NO3/c1-14(8-7-12-18(2,3)21)11-13-19-16-10-6-5-9-15(16)17(20)22-4/h5-6,9-10,14,19,21H,7-8,11-13H2,1-4H3", "smiles": "O=C(OC)C=1C=CC=CC1NCCC(C)CCCC(O)(C)C"}, {"compound_id": 3434982, "pref_name": "2-[(2-CHLOROPHENOXY)ACETOXY](FURAN-2-YL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "SJEFLUHVMBCLNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClO7P/c1-18(2)11-24-27(21,25-12-18)17(15-8-5-9-22-15)26-16(20)10-23-14-7-4-3-6-13(14)19/h3-9,17H,10-12H2,1-2H3", "smiles": "CC1(C)COP(=O)(OC1)C(OC(=O)COc2ccccc2Cl)c3occc3"}, {"compound_id": 3243746, "pref_name": "O-(HYDROXYMETHYL)BENZAMIDE", "inchikey": "RULWBFLPUAFFGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c9-8(11)7-4-2-1-3-6(7)5-10/h1-4,10H,5H2,(H2,9,11)", "smiles": "NC(=O)c1ccccc1CO"}, {"compound_id": 3452314, "pref_name": "2-(3-(4-CHLOROPHENYL)-2-((2,5-DIMETHOXYBENZYLIDENE)HYDRAZONO)-2,3-DIHYDROTHIAZOL-4-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "GMMIYJQXKRSOJQ-MUSIHDLKSA-N", "inchi": "InChI=1S/C24H18ClN3O4S/c1-31-19-8-10-23(32-2)15(11-19)13-26-27-24-28(17-5-3-16(25)4-6-17)21(14-33-24)20-12-18(29)7-9-22(20)30/h3-14H,1-2H3/b26-13+,27-24-", "smiles": "COc1ccc(OC)c(\\C=N\\N=C\\2/SC=C(N2c3ccc(Cl)cc3)C4=CC(=O)C=CC4=O)c1"}, {"compound_id": 3453099, "pref_name": "4-[4-(DIPHENYLMETHYL)PIPERZIN-1-YL]METHYL-2-[2-(2-METHYLPHENOXYMETHYL)PHENYL]-[1,3]-THIAZOLE", "inchikey": "DNLRFNRIYADZAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H35N3OS/c1-27-12-8-11-19-33(27)39-25-30-17-9-10-18-32(30)35-36-31(26-40-35)24-37-20-22-38(23-21-37)34(28-13-4-2-5-14-28)29-15-6-3-7-16-29/h2-19,26,34H,20-25H2,1H3", "smiles": "Cc1ccccc1OCc2ccccc2c3nc(CN4CCN(CC4)C(c5ccccc5)c6ccccc6)cs3"}, {"compound_id": 3194806, "pref_name": "DITRIDECYLBENZENE", "inchikey": "PODLNLIJRFYBJK-UHFFFAOYSA-N", "inchi": "InChI=1/C32H58/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-29-25-26-30-32(31)28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24,27-28H2,1-2H3", "smiles": "C=1C=CC(=C(C1)CCCCCCCCCCCCC)CCCCCCCCCCCCC"}, {"compound_id": 3433425, "pref_name": "DINOTEFURAN", "inchikey": "YKBZOVFACRVRJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)", "smiles": "CN\\C(=N\\CC1CCOC1)\\N[N+](=O)[O-]"}, {"compound_id": 3192975, "pref_name": "5,6-METHYLENEDIOXY-2-AMINOINDAN", "inchikey": "FQDRMHHCWZAXJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c11-8-1-6-3-9-10(13-5-12-9)4-7(6)2-8/h3-4,8H,1-2,5,11H2", "smiles": "NC1Cc2cc3OCOc3cc2C1"}, {"compound_id": 3258188, "pref_name": "N-METHYL-N-TRIMETHYLSILYLHEPTAFLUOROBUTYRAMIDE", "inchikey": "CMXKINNDZCNCEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12F7NOSi/c1-16(18(2,3)4)5(17)6(9,10)7(11,12)8(13,14)15/h1-4H3", "smiles": "CN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)[Si](C)(C)C"}, {"compound_id": 3210594, "pref_name": "ETHYL 4-HYDROXY-8-(TRIFLUOROMETHYL)QUINOLINE-3-CARBOXYLATE", "inchikey": "XSNJFNKOHAUNPO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10F3NO3/c1-2-20-12(19)8-6-17-10-7(11(8)18)4-3-5-9(10)13(14,15)16/h3-6H,2H2,1H3,(H,17,18)", "smiles": "O=C(OCC)C1=CN=C2C(C=CC=C2C(F)(F)F)=C1O"}, {"compound_id": 3235080, "pref_name": "BENZONITRILE, 3,4-DIMETHYL-", "inchikey": "OWISXYQFTOYGRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3", "smiles": "Cc1c(C)cc(cc1)C#N"}, {"compound_id": 3459843, "pref_name": "CIS-1-(4-CHLOROPHENYL)-4-(4-(METHYLSULFONYL)PHENYL)-3-PHENOXYAZETIDIN-2-ONE", "inchikey": "OLGIBJSHMWDFOA-RTWAWAEBSA-N", "inchi": "InChI=1S/C22H18ClNO4S/c1-29(26,27)19-13-7-15(8-14-19)20-21(28-18-5-3-2-4-6-18)22(25)24(20)17-11-9-16(23)10-12-17/h2-14,20-21H,1H3/t20-,21+/m1/s1", "smiles": "CS(=O)(=O)c1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2c4ccc(Cl)cc4"}, {"compound_id": 3198550, "pref_name": "1,4-BIS[(3-CHLORO-2-HYDROXYPROPYL)AMINO]ANTHRAQUINONE", "inchikey": "SYZOCKFTUCTLFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20Cl2N2O4/c21-7-11(25)9-23-15-5-6-16(24-10-12(26)8-22)18-17(15)19(27)13-3-1-2-4-14(13)20(18)28/h1-6,11-12,23-26H,7-10H2", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NCC(O)CCl)C13)NCC(O)CCl"}, {"compound_id": 3246922, "pref_name": "2-METHOXYNAPHTHALEN-1-AMINE", "inchikey": "FAOJNWOJCPKVTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-7H,12H2,1H3", "smiles": "COc1ccc2ccccc2c1N"}, {"compound_id": 3241281, "pref_name": "ETHYL 2-BENZOYLACETOACETATE", "inchikey": "CMJWTVYVMCEPGG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14O4/c1-3-17-13(16)11(9(2)14)12(15)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3", "smiles": "O=C(OCC)C(C(=O)C=1C=CC=CC1)C(=O)C"}, {"compound_id": 3448913, "pref_name": "N-{5-[2-(1-PYRROLIDINESULFAMOYL)-4,5-DIMETHOXY-BENZYL]-1,3,4-THIADIAZOL-2-YL}-N-(P-TRIFLUOROMETHYLPHENYL)AMINE", "inchikey": "PXHZHSCAQOCFHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23F3N4O4S2/c1-32-17-11-14(19(13-18(17)33-2)35(30,31)29-9-3-4-10-29)12-20-27-28-21(34-20)26-16-7-5-15(6-8-16)22(23,24)25/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,26,28)", "smiles": "COc1cc(Cc2nnc(Nc3ccc(cc3)C(F)(F)F)s2)c(cc1OC)S(=O)(=O)N4CCCC4"}, {"compound_id": 3430894, "pref_name": "THIACLOPRID", "inchikey": "HOKKPVIRMVDYPB-UVTDQMKNSA-N", "inchi": "InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-", "smiles": "Clc1ccc(CN2CCS/C/2=N\\C#N)cn1"}, {"compound_id": 3261397, "pref_name": "DECA-1,9-DIYNE", "inchikey": "ILVDYAGPHFWNQI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14/c1-3-5-7-9-10-8-6-4-2/h1-2H,5-10H2", "smiles": "C#CCCCCCCC#C"}, {"compound_id": 3208916, "pref_name": "9-OCTADECENE-1,12-DIOL", "inchikey": "DKBBOWMEYUBDGN-RAXLEYEMSA-N", "inchi": "InChI=1S/C18H36O2/c1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19/h10,13,18-20H,2-9,11-12,14-17H2,1H3/b13-10-", "smiles": "CCCCCCC(O)CC=C/CCCCCCCCO"}, {"compound_id": 3448048, "pref_name": "BIS[1,3-S-(N,N-DIETHYLDITHIOCARBAMOYL)]-1,3-DIDEOXYGLYCEROL", "inchikey": "VSSBGMSTUYNMHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2OS4/c1-3-11(4-2)9(14)16-6-7(12)5-15-8(10)13/h7,12H,3-6H2,1-2H3,(H2,10,13)", "smiles": "CCN(CC)C(=S)SCC(O)CSC(=S)N"}, {"compound_id": 3436589, "pref_name": "2,6-DIFLUORO-N-(6-TRIFLUOROMETHOXYBENZOTHIAZOL-2-YL)BENZAMIDE", "inchikey": "LZLIFADRNLXYDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7F5N2O2S/c16-8-2-1-3-9(17)12(8)13(23)22-14-21-10-5-4-7(6-11(10)25-14)24-15(18,19)20/h1-6H,(H,21,22,23)", "smiles": "Fc1cccc(F)c1C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2"}, {"compound_id": 2128961, "pref_name": "BMS-986094", "inchikey": "YFXGICNMLCGLHJ-RSKRLRQZSA-N", "inchi": "InChI=1S/C30H39N6O9P/c1-17(26(38)42-15-29(2,3)4)35-46(40,45-20-13-9-11-18-10-7-8-12-19(18)20)43-14-21-23(37)30(5,39)27(44-21)36-16-32-22-24(36)33-28(31)34-25(22)41-6/h7-13,16-17,21,23,27,37,39H,14-15H2,1-6H3,(H,35,40)(H2,31,33,34)/t17-,21+,23+,27+,30+,46?/m0/s1", "smiles": "COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O"}, {"compound_id": 3260116, "pref_name": "BENZAMIDE, N,N'-[(9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRACENEDIYL)BIS[IMINO(9,10-DIHYDRO-9,10-DIOXO-5,1-ANTHRACENEDIYL)]]BIS-", "inchikey": "LRYVEFGQDRLDPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H32N4O8/c61-49-31-17-7-8-18-32(31)50(62)48-42(58-38-24-10-20-34-44(38)52(64)36-22-12-26-40(46(36)54(34)66)60-56(68)30-15-5-2-6-16-30)28-27-41(47(48)49)57-37-23-9-19-33-43(37)51(63)35-21-11-25-39(45(35)53(33)65)59-55(67)29-13-3-1-4-14-29/h1-28,57-58H,(H,59,67)(H,60,68)", "smiles": "O=C(Nc1cccc2c1C(=O)c1c(c(Nc3ccc(Nc4cccc5c4C(=O)c4c(c(NC(=O)c6ccccc6)ccc4)C5=O)c4c3C(=O)c3c(cccc3)C4=O)ccc1)C2=O)c1ccccc1"}, {"compound_id": 3224488, "pref_name": "4-(3-OXOBUTYL)PHENYL 2-METHYLCROTONATE", "inchikey": "PZTWELMXXHYEFC-NYYWCZLTSA-N", "inchi": "InChI=1/C15H18O3/c1-4-11(2)15(17)18-14-9-7-13(8-10-14)6-5-12(3)16/h4,7-10H,5-6H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)CCC(=O)C)C(=CC)C"}, {"compound_id": 3453853, "pref_name": "3-((3-CHLOROPROPOXY)METHYL)-N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "ISBQDJAKQBFRSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN4O6S2/c1-24-11-8-12(25-2)18-14(17-11)19-15(21)20-28(22,23)13-10(4-7-27-13)9-26-6-3-5-16/h4,7-8H,3,5-6,9H2,1-2H3,(H2,17,18,19,20,21)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCCCCl)n1"}, {"compound_id": 3244143, "pref_name": "N,N-DIMETHYL-1-HEXADECANAMINE", "inchikey": "NHLUVTZJQOJKCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h4-18H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCN(C)C"}, {"compound_id": 3434123, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-2,3-DIMETHYLBENZOHYDRAZIDE", "inchikey": "RSLMFTSJRXSAOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-14-11-15(2)13-18(12-14)21(26)24(22(5,6)7)23-20(25)19-10-8-9-16(3)17(19)4/h8-13H,1-7H3,(H,23,25)", "smiles": "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2cccc(C)c2C)C(C)(C)C"}, {"compound_id": 3449892, "pref_name": "RAC-(E)-2-(2-((1-(BIPHENYL-4-YL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "MXUQPUHSMMSLBY-OVVQPSECSA-N", "inchi": "InChI=1S/C25H26N2O3/c1-18(19-13-15-21(16-14-19)20-9-5-4-6-10-20)27-30-17-22-11-7-8-12-23(22)24(29-3)25(28)26-2/h4-16,24H,17H2,1-3H3,(H,26,28)/b27-18+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccc(cc2)c3ccccc3"}, {"compound_id": 3224208, "pref_name": "SODIUM 5-TERT-BUTYL-2-[[9,10-DIHYDRO-8-HYDROXY-4-(ISOPROPYLAMINO)-9,10-DIOXOANTHRYL]AMINO]BENZENESULPHONATE", "inchikey": "YADQTBGQEQYFKY-UHFFFAOYSA-M", "inchi": "InChI=1/C27H28N2O6S.Na/c1-14(2)28-18-11-12-19(24-23(18)25(31)16-7-6-8-20(30)22(16)26(24)32)29-17-10-9-15(27(3,4)5)13-21(17)36(33,34)35;/h6-14,28-30H,1-5H3,(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=C(O)C2C(=O)C=3C(=CC=C(NC(C)C)C13)NC4=CC=C(C=C4S(=O)(=O)[O-])C(C)(C)C"}, {"compound_id": 3430081, "pref_name": "1-(3,3-DIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL)HEPTAN-4-YL ACETATE", "inchikey": "KHMQKUPBKNZCAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O2/c1-5-7-16(20-13(2)19)8-6-9-17-14-10-11-15(12-14)18(17,3)4/h14-17H,5-12H2,1-4H3", "smiles": "CCCC(CCCC1C2CCC(C2)C1(C)C)OC(=O)C"}, {"compound_id": 3222245, "pref_name": "HEXADECYLTRIMETHYLAMMONIUM", "inchikey": "RLGQACBPNDBWTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3198012, "pref_name": "1-HEXENE", "inchikey": "LIKMAJRDDDTEIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3", "smiles": "CCCCC=C"}, {"compound_id": 3246799, "pref_name": "2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-N-[4-[[[(4-CYANOPHENYL)AMINO]CARBONYL]AMINO]-5-HYDROXY-2-(PHENYLAZO)PHENYL]HEXANAMIDE", "inchikey": "IIVBRLPTAIRAFA-UHFFFAOYSA-N", "inchi": "InChI=1/C42H50N6O4/c1-8-11-17-38(52-37-23-20-29(41(4,5)9-2)24-32(37)42(6,7)10-3)39(50)45-33-26-36(49)35(25-34(33)48-47-31-15-13-12-14-16-31)46-40(51)44-30-21-18-28(27-43)19-22-30/h12-16,18-26,38,49H,8-11,17H2,1-7H3,(H,45,50)(H2,44,46,51)", "smiles": "N#CC1=CC=C(C=C1)NC(=O)NC=2C=C(N=NC=3C=CC=CC3)C(=CC2O)NC(=O)C(OC4=CC=C(C=C4C(C)(C)CC)C(C)(C)CC)CCCC"}, {"compound_id": 3229425, "pref_name": "CLOTIOXONE", "inchikey": "AGNRWZQXNQBVQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Cl3N2O2S/c10-9(11,12)17-14-8(15)16-7(13-14)6-4-2-1-3-5-6/h1-5H", "smiles": "ClC(Cl)(Cl)SN1N=C(OC1=O)c2ccccc2"}, {"compound_id": 3452377, "pref_name": "2-(5-(5-(4-BROMOPHENYL)FURAN-2-YL)-3-(3,4-DIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-4-(4-NITROPHENYL)THIAZOLE", "inchikey": "DXVIUUYRORGHGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H23BrN4O5S/c1-38-28-12-7-20(15-29(28)39-2)23-16-25(27-14-13-26(40-27)19-3-8-21(31)9-4-19)34(33-23)30-32-24(17-41-30)18-5-10-22(11-6-18)35(36)37/h3-15,17,25H,16H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2=NN(C(C2)c3oc(cc3)c4ccc(Br)cc4)c5nc(cs5)c6ccc(cc6)[N+](=O)[O-]"}, {"compound_id": 2131231, "pref_name": "LEVOSALBUTAMOL", "inchikey": "NDAUXUAQIAJITI-LBPRGKRZSA-N", "inchi": "InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1", "smiles": "CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1"}, {"compound_id": 3442618, "pref_name": "4-{[(1R,4S,5R,8R,9S,12R,13R)-9-BROMO-1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.0^{4,13}.0^{8,13}]HEXADECAN-10-YL]AMINO}-2-({4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZIN-1-YL}METHYL)PHENOL", "inchikey": "BXPUGHBOILFUQH-ZSCKOBAASA-N", "inchi": "InChI=1S/C33H41BrF3N3O5/c1-20-7-10-27-31(3,34)28(42-29-32(27)25(20)11-12-30(2,43-29)44-45-32)38-23-8-9-26(41)21(17-23)19-39-13-15-40(16-14-39)24-6-4-5-22(18-24)33(35,36)37/h4-6,8-9,17-18,20,25,27-29,38,41H,7,10-16,19H2,1-3H3/t20-,25+,27+,28?,29-,30-,31+,32-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@](C)(Br)C(Nc3ccc(O)c(CN4CCN(CC4)c5cccc(c5)C(F)(F)F)c3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3244523, "pref_name": "2,6-DIMETHYLOCTAN-2-OL", "inchikey": "WRFXXJKURVTLSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O/c1-5-9(2)7-6-8-10(3,4)11/h9,11H,5-8H2,1-4H3", "smiles": "CCC(C)CCCC(C)(C)O"}, {"compound_id": 3438450, "pref_name": "(E)-1-(3-AMINOPHENYL)-3-(2-CHLORO-4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "YGTRQJOGGGCHAJ-SOFGYWHQSA-N", "inchi": "InChI=1S/C16H14ClNO2/c1-20-14-7-5-11(15(17)10-14)6-8-16(19)12-3-2-4-13(18)9-12/h2-10H,18H2,1H3/b8-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccc(N)c2)c(Cl)c1"}, {"compound_id": 3198906, "pref_name": "BIS[2,2-DIMETHYL-1-(1-METHYLETHYL)-3-(2-METHYL-1-OXOPROPOXY)PROPYL] GLUTARATE", "inchikey": "RNKJNASTTQKQFT-UHFFFAOYSA-N", "inchi": "InChI=1/C29H52O8/c1-18(2)24(28(9,10)16-34-26(32)20(5)6)36-22(30)14-13-15-23(31)37-25(19(3)4)29(11,12)17-35-27(33)21(7)8/h18-21,24-25H,13-17H2,1-12H3", "smiles": "O=C(OC(C(C)C)C(C)(C)COC(=O)C(C)C)CCCC(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C"}, {"compound_id": 3215484, "pref_name": "DICYCLOHEXYL SULFOSUCCINIC ACID", "inchikey": "QPSVFNQMURAADJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O7S/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13/h12-14H,1-11H2,(H,19,20,21)", "smiles": "OS(=O)(=O)C(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1"}, {"compound_id": 3208813, "pref_name": "O-CHLOROPHENYLHYDRAZINE HYDROCHLORIDE", "inchikey": "ADODRSVGNHNKAT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7ClN2.ClH/c7-5-3-1-2-4-6(5)9-8;/h1-4,9H,8H2;1H", "smiles": "Cl.ClC=1C=CC=CC1NN"}, {"compound_id": 2321111, "pref_name": "DIPHENOXYLATE HYDROCHLORIDE", "inchikey": "SHTAFWKOISOCBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32N2O2.ClH/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-17H,2,18-23H2,1H3;1H", "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl"}, {"compound_id": 3241667, "pref_name": "3-(2-CHLORO-1-METHYLETHYLIDENE)CARBAZAMIDINE", "inchikey": "PFAKVDNMGVXKKW-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9ClN4/c1-3(2-5)8-9-4(6)7/h2H2,1H3,(H4,6,7,9)", "smiles": "ClCC(=NNC(=N)N)C"}, {"compound_id": 3217633, "pref_name": "ETHANOL, 2-[ETHYL[4-[(6-NITRO-2-BENZOTHIAZOLYL)AZO]PHENYL]AMINO]-, BENZOATE (ESTER)", "inchikey": "OOFQOIAJJICHQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N5O4S/c1-2-28(14-15-33-23(30)17-6-4-3-5-7-17)19-10-8-18(9-11-19)26-27-24-25-21-13-12-20(29(31)32)16-22(21)34-24/h3-13,16H,2,14-15H2,1H3/b27-26+", "smiles": "CCN(CCOC(=O)c1ccccc1)c1ccc(cc1)N=Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]"}, {"compound_id": 3431086, "pref_name": "(R)-1-(3-MORPHOLINOPHENYL)ETHANAMINE", "inchikey": "HUBJUNYFFJVKPC-SNVBAGLBSA-N", "inchi": "InChI=1S/C12H18N2O/c1-10(13)11-3-2-4-12(9-11)14-5-7-15-8-6-14/h2-4,9-10H,5-8,13H2,1H3/t10-/m1/s1", "smiles": "C[C@@H](N)c1cccc(c1)N2CCOCC2"}, {"compound_id": 3226400, "pref_name": "1H-INDAZOLE, 5-CHLORO-", "inchikey": "FVNCILPDWNBPLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)", "smiles": "Clc1cc2c([nH]nc2)cc1"}, {"compound_id": 3227129, "pref_name": "DEHYDROMONOCROTALINE", "inchikey": "ZONSVLURFASOJK-LLAGZRPASA-N", "inchi": "InChI=1S/C16H21NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,6,9,11,20-21H,5,7-8H2,1-3H3/t9-,11+,15+,16-/m0/s1", "smiles": "C[C@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@]1(C)O)(C)O)C=C3"}, {"compound_id": 3450789, "pref_name": "5-AMINO-4-CYANO-1-(2,6-DICHLORO-4-TRIFLUOROMETHYLPHENYL)PYRAZOLE", "inchikey": "YJHMXFBILMSTSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H5Cl2F3N4/c12-7-1-6(11(14,15)16)2-8(13)9(7)20-10(18)5(3-17)4-19-20/h1-2,4H,18H2", "smiles": "Nc1c(cnn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N"}, {"compound_id": 3246441, "pref_name": "METHYL 3,5-DIAMINO-6-CHLOROPYRAZINE-2-CARBOXYLATE", "inchikey": "KOOBYHRLTYIPTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN4O2/c1-13-6(12)2-4(8)11-5(9)3(7)10-2/h1H3,(H4,8,9,11)", "smiles": "COC(=O)c1nc(Cl)c(N)nc1N"}, {"compound_id": 3211281, "pref_name": "CYCLOTRIDECANONE", "inchikey": "VHUGWUBIUBBUAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-13/h1-12H2", "smiles": "O=C1CCCCCCCCCCCC1"}, {"compound_id": 3226823, "pref_name": "2-PROPENOIC ACID, 3-[4-[BUTYL(2-CHLOROETHYL)AMINO]PHENYL]-2-CYANO-, ETHYL ESTER", "inchikey": "GNGFSYHRAPOLNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23ClN2O2/c1-3-5-11-21(12-10-19)17-8-6-15(7-9-17)13-16(14-20)18(22)23-4-2/h6-9,13H,3-5,10-12H2,1-2H3/b16-13+", "smiles": "CCCCN(CCCl)c1ccc(/C=C(C#N)/C(=O)OCC)cc1"}, {"compound_id": 3210288, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-BIS(METHYLAMINO)-", "inchikey": "WBNXSOGPMIRTPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2/c1-17-11-7-3-5-9-13(11)16(20)14-10(15(9)19)6-4-8-12(14)18-2/h3-8,17-18H,1-2H3", "smiles": "CNc1cccc2c1C(=O)c1c(cccc1NC)C2=O"}, {"compound_id": 2321641, "pref_name": "AZD-4877", "inchikey": "SMFXSYMLJDHGIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3", "smiles": "Cc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1"}, {"compound_id": 3228437, "pref_name": "N-(4-HYDROXYPHENYL)CINNAMAMIDE", "inchikey": "WSRJZGPYPSPGLJ-IZZDOVSWSA-N", "inchi": "InChI=1/C15H13NO2/c17-14-9-7-13(8-10-14)16-15(18)11-6-12-4-2-1-3-5-12/h1-11,17H,(H,16,18)", "smiles": "O=C(C=CC=1C=CC=CC1)NC2=CC=C(O)C=C2"}, {"compound_id": 3216509, "pref_name": "1,2-DIFLUORO-1,1,2,2-TETRACHLOROETHANE", "inchikey": "UGCSPKPEHQEOSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Cl4F2/c3-1(4,7)2(5,6)8", "smiles": "FC(Cl)(Cl)C(F)(Cl)Cl"}, {"compound_id": 3460434, "pref_name": "1-(4-CHLOROPHENYL)-3-(4-(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)PHENYL)PROP-2-EN-1-ONE", "inchikey": "GUAIUDSQTAINMD-XCVCLJGOSA-N", "inchi": "InChI=1S/C21H23ClN2O2/c22-19-6-4-18(5-7-19)21(26)10-3-17-1-8-20(9-2-17)24-13-11-23(12-14-24)15-16-25/h1-10,25H,11-16H2/b10-3+", "smiles": "OCCN1CCN(CC1)c2ccc(\\C=C\\C(=O)c3ccc(Cl)cc3)cc2"}, {"compound_id": 3439488, "pref_name": "4-AMINO-9-MORPHOLIN-4-YL-,6,7,9,9A-TETRAHYDRO-5HPYRIMIDO[5,4-A]PYRROLIZIN-9-OL", "inchikey": "WERJHCQXNVWUEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N5O2/c14-12-10-9-2-1-3-18(9)13(19,11(10)15-8-16-12)17-4-6-20-7-5-17/h8,11,19H,1-7H2,(H2,14,15,16)", "smiles": "NC1=NC=NC2C1=C3CCCN3C2(O)N4CCOCC4"}, {"compound_id": 3250771, "pref_name": "ETHYL 4-NITROBENZOATE", "inchikey": "PHWSCBWNPZDYRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3453415, "pref_name": "3-(4-CHLOROPHENYL)-N-PROPYLACRYLAMIDE", "inchikey": "JFLZNEOOZPROPS-VMPITWQZSA-N", "inchi": "InChI=1S/C12H14ClNO/c1-2-9-14-12(15)8-5-10-3-6-11(13)7-4-10/h3-8H,2,9H2,1H3,(H,14,15)/b8-5+", "smiles": "CCCNC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3452403, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-9A,11A-DIMETHYL-1-(PIPERAZINE-1-CARBONYL)-3,3A,3B,4,5,8,9,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDIN-7(2H)-ONE", "inchikey": "VWNKOTRIVOSAHS-XEAGOBSMSA-N", "inchi": "InChI=1S/C23H35N3O2/c1-22-8-6-18-16(14-25-20-13-15(27)5-7-23(18,20)2)17(22)3-4-19(22)21(28)26-11-9-24-10-12-26/h13,16-19,24-25H,3-12,14H2,1-2H3/t16-,17-,18-,19+,22-,23+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)N5CCNCC5"}, {"compound_id": 3207684, "pref_name": "BENZONITRILE, 2-AMINO-4-CHLORO-", "inchikey": "UZHALXIAWJOLLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2", "smiles": "Nc1cc(Cl)ccc1C#N"}, {"compound_id": 3446195, "pref_name": "5-(4-CHLOROPHENYL)-N'-(4-(4-CHLOROPHENYL)-3-PHENYLTHIAZOL-2(3H)-YLIDENE)-1-PHENYL-1H-PYRAZOLE-3-CARBOHYDRAZIDE", "inchikey": "MPPYOVPGEPTWEA-LLZINOMRSA-N", "inchi": "InChI=1S/C31H21Cl2N5OS/c32-23-15-11-21(12-16-23)28-19-27(36-38(28)26-9-5-2-6-10-26)30(39)34-35-31-37(25-7-3-1-4-8-25)29(20-40-31)22-13-17-24(33)18-14-22/h1-20H,(H,34,39)/b35-31-", "smiles": "Clc1ccc(cc1)C2=CS\\C(=N/NC(=O)c3cc(c4ccc(Cl)cc4)n(n3)c5ccccc5)\\N2c6ccccc6"}, {"compound_id": 3194020, "pref_name": "NAPHTHOLPHTHALEIN", "inchikey": "HQHBAGKIEAOSNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18O4/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24/h1-16,29-30H", "smiles": "Oc1c2ccccc2c(cc1)C1(OC(=O)c2c1cccc2)c1c2ccccc2c(O)cc1"}, {"compound_id": 3229247, "pref_name": "1-(2-BROMOPHENYL)METHANAMINE HYDROCHLORIDE", "inchikey": "NOYASZMZIBFFNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2", "smiles": "[Cl].NCc1ccccc1Br"}, {"compound_id": 3257965, "pref_name": "MERCAPTOMETHYL METHACRYLATE", "inchikey": "AZADLAPXFZPRFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2S/c1-4(2)5(6)7-3-8/h8H,1,3H2,2H3", "smiles": "CC(=C)C(=O)OCS"}, {"compound_id": 3228984, "pref_name": "ALTRENOGEST", "inchikey": "VWAUPFMBXBWEQY-ANULTFPQSA-N", "inchi": "InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1", "smiles": "CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC=C"}, {"compound_id": 3209300, "pref_name": "FLURPRIMIDOL", "inchikey": "VEVZCONIUDBCDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3", "smiles": "CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1"}, {"compound_id": 2320023, "pref_name": "GSK-424887", "inchikey": "DRXBWLBZWAJIEF-IBGZPJMESA-N", "inchi": "InChI=1S/C27H30ClFN2O/c1-19(25-17-22(28)16-20-6-4-5-7-24(20)25)31(3)26(32)18-27(12-14-30(2)15-13-27)21-8-10-23(29)11-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3/t19-/m0/s1", "smiles": "C[C@@H](c1cc(Cl)cc2ccccc12)N(C)C(=O)CC1(c2ccc(F)cc2)CCN(C)CC1"}, {"compound_id": 3443947, "pref_name": "2-(ETHYLTHIO)-5-(2-PHENYLQUINOLIN-4-YL)-1,3,4-OXADIAZOLE", "inchikey": "UZZRTIKUXXOMNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3OS/c1-2-24-19-22-21-18(23-19)15-12-17(13-8-4-3-5-9-13)20-16-11-7-6-10-14(15)16/h3-12H,2H2,1H3", "smiles": "CCSc1oc(nn1)c2cc(nc3ccccc23)c4ccccc4"}, {"compound_id": 3194063, "pref_name": "(E)-4-(1-NAPHTHYL)-3-BUTEN-2-ONE", "inchikey": "OYYZOYHZDFGMKD-MDZDMXLPSA-N", "inchi": "InChI=1/C14H12O/c1-11(15)9-10-13-7-4-6-12-5-2-3-8-14(12)13/h2-10H,1H3", "smiles": "CC(=O)C=Cc1cccc2ccccc12"}, {"compound_id": 3447974, "pref_name": "ETHYL 4,5-DIBROMO-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENECARBAMATE", "inchikey": "RBZDQBSTOCFPNU-YBFXNURJSA-N", "inchi": "InChI=1S/C13H9Br2F3N2O2S/c1-2-22-12(21)19-11-20(9(14)10(15)23-11)8-5-3-4-7(6-8)13(16,17)18/h3-6H,2H2,1H3/b19-11+", "smiles": "CCOC(=O)\\N=C/1\\SC(=C(Br)N1c2cccc(c2)C(F)(F)F)Br"}, {"compound_id": 3261648, "pref_name": "3-CHLORO-N-(3-(DIETHYLAMINO)PHENYL)PROPIONAMIDE", "inchikey": "HSROMTVYEHQKJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClN2O/c1-3-16(4-2)12-7-5-6-11(10-12)15-13(17)8-9-14/h5-7,10H,3-4,8-9H2,1-2H3,(H,15,17)", "smiles": "CCN(CC)c1cccc(NC(=O)CCCl)c1"}, {"compound_id": 3209236, "pref_name": "6-HYDROXYQUINOLINE", "inchikey": "OVYWMEWYEJLIER-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H", "smiles": "Oc1cc2cccnc2cc1"}, {"compound_id": 3230463, "pref_name": "TRANS-NEROLIDOL", "inchikey": "FQTLCLSUCSAZDY-SDNWHVSQSA-N", "inchi": "InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+", "smiles": "CC(C)=CCCC(C)=CCCC(C)(O)C=C"}, {"compound_id": 3445893, "pref_name": "3,5-BIS-[BETA-(5-{4-CHLORO-PHENYLAZO}-4-HYDROXY-3-METHOXY-PHENYL)-ETHYNYL]-1H-PYRAZOLE", "inchikey": "KZNLYYGPGFPJBN-CTMBVOADSA-N", "inchi": "InChI=1S/C33H26Cl2N6O4/c1-44-30-17-20(15-28(32(30)42)40-36-24-11-5-22(34)6-12-24)3-9-26-19-27(39-38-26)10-4-21-16-29(33(43)31(18-21)45-2)41-37-25-13-7-23(35)8-14-25/h3-19,42-43H,1-2H3,(H,38,39)/b9-3+,10-4+,40-36+,41-37+", "smiles": "COc1cc(\\C=C\\c2cc(\\C=C\\c3cc(OC)c(O)c(c3)N=Nc4ccc(Cl)cc4)[nH]n2)cc(N=Nc5ccc(Cl)cc5)c1O"}, {"compound_id": 3245317, "pref_name": "DICHLORODIFLUOROMETHANE", "inchikey": "PXBRQCKWGAHEHS-UHFFFAOYSA-N", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5", "smiles": "FC(F)(Cl)Cl"}, {"compound_id": 3431042, "pref_name": "6-CHLORO-1-(2,6-DIFLUOROBENZYL)-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-THIONE ", "inchikey": "ZMBUPXCXBRSVQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClF2N2S/c15-8-4-5-12-13(6-8)19(14(20)18-12)7-9-10(16)2-1-3-11(9)17/h1-6H,7H2,(H,18,20)", "smiles": "Fc1cccc(F)c1CN2C(=S)Nc3ccc(Cl)cc23"}, {"compound_id": 3198799, "pref_name": "4,8-DIMETHYLNON-7-EN-3-OL", "inchikey": "OLPJEGSRSMHTIA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-5-11(12)10(4)8-6-7-9(2)3/h7,10-12H,5-6,8H2,1-4H3", "smiles": "OC(CC)C(C)CCC=C(C)C"}, {"compound_id": 2320640, "pref_name": "ACRIFLAVINE", "inchikey": "BCBIBQWDFMQRSJ-UHFFFAOYSA-O", "inchi": "InChI=1S/C14H13N3.C13H11N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h2-8H,1H3,(H3,15,16);1-7H,14-15H2/p+1", "smiles": "C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1"}, {"compound_id": 3237145, "pref_name": "1,2,4-BUTANETRIOL", "inchikey": "ARXKVVRQIIOZGF-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m0/s1", "smiles": "OCCC(O)CO"}, {"compound_id": 3243896, "pref_name": "ALPHA,3-DICHLORO-4-CYCLOHEXYLBENZENEACETIC ACID", "inchikey": "GXEUNRBWEAIPCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16Cl2O2/c15-12-8-10(13(16)14(17)18)6-7-11(12)9-4-2-1-3-5-9/h6-9,13H,1-5H2,(H,17,18)", "smiles": "OC(=O)C(Cl)c1ccc(C2CCCCC2)c(Cl)c1"}, {"compound_id": 3196574, "pref_name": "5-CHLORO-2-[2-[3-[(5-CHLORO-3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)ETHYLIDENE]-2-(DIPHENYLAMINO)CYCLOPENT-1-EN-1-YL]VINYL]-3-ETHYLBENZOTHIAZOLIUM PERCHLORATE", "inchikey": "UVLDECUUBLLYRG-UHFFFAOYSA-M", "inchi": "InChI=1/C39H34Cl2N3S2.ClHO4/c1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32;2-1(3,4)5/h5-14,17-26H,3-4,15-16H2,1-2H3;(H,2,3,4,5)/q+1;/p-1", "smiles": "O=Cl(=O)(=O)[O-].ClC1=CC=C2SC(=CC=C3C(=C(C=CC=4SC=5C=CC(Cl)=CC5[N+]4CC)CC3)N(C=6C=CC=CC6)C=7C=CC=CC7)N(C2=C1)CC"}, {"compound_id": 3256897, "pref_name": "1,3-BENZENEDIOL, 4,4'-[(5-CHLORO-2-HYDROXY-1,3-PHENYLENE)BIS(METHYLENE)]BIS-", "inchikey": "FXNREMQIVSLLHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClO5/c21-15-7-13(5-11-1-3-16(22)9-18(11)24)20(26)14(8-15)6-12-2-4-17(23)10-19(12)25/h1-4,7-10,22-26H,5-6H2", "smiles": "Oc1cc(O)c(Cc2cc(Cl)cc(Cc3c(O)cc(O)cc3)c2O)cc1"}, {"compound_id": 3195733, "pref_name": "2-NITROISOPHTHALIC ACID", "inchikey": "CAHWDGJDQYAFHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)", "smiles": "OC(=O)c1cccc(C(=O)O)c1[N+](=O)[O-]"}, {"compound_id": 3237296, "pref_name": "3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPYL (9Z,12Z)-OCTADECA-9,12-DIENOATE", "inchikey": "QWSLXWOHIYWPGZ-HZJYTTRNSA-N", "inchi": "InChI=1/C23H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)28-21-23(18-24,19-25)20-26/h6-7,9-10,24-26H,2-5,8,11-21H2,1H3", "smiles": "O=C(OCC(CO)(CO)CO)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 2127340, "pref_name": "METHIONINE", "inchikey": "FFEARJCKVFRZRR-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1", "smiles": "CSCC[C@H](N)C(=O)O"}, {"compound_id": 3193312, "pref_name": "HEXACOSYL ACRYLATE", "inchikey": "GMMVDHHXYPDRJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H56O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31-29(30)4-2/h4H,2-3,5-28H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3434100, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-1,4-DIETHYL-6-ISOPROPOXY-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "WOVGHCVJTYFCPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27ClN4O3/c1-5-14-9-16(26-12(3)4)22(6-2)18(17(14)23(24)25)21-11-13-7-8-15(19)20-10-13/h7-8,10,12,14,16,21H,5-6,9,11H2,1-4H3", "smiles": "CCC1CC(OC(C)C)N(CC)C(=C1[N+](=O)[O-])NCc2ccc(Cl)nc2"}, {"compound_id": 3199578, "pref_name": "LOMEVACTONE", "inchikey": "QSAFSJAOPPHPTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClO2/c1-12-11-16(13-7-9-15(19)10-8-13)17(18(20)21-12)14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3", "smiles": "CC1CC(C(C(=O)O1)c2ccccc2)c3ccc(Cl)cc3"}, {"compound_id": 3232182, "pref_name": "N1 C8 ALKANOLAMIDE", "inchikey": "GSILMNFJLONLCJ-UHFFFAOYSA-N", "smiles": "OCCNC(CCCCCCC)=O"}, {"compound_id": 3443711, "pref_name": "8-BROMO-4-METHYL-1H-CYCLOPENTA[C]QUINOLINE-1,3(2H)-DIONE", "inchikey": "OYYAWZKGYVIMSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8BrNO2/c1-6-12-10(16)5-11(17)13(12)8-4-7(14)2-3-9(8)15-6/h2-4H,5H2,1H3", "smiles": "Cc1nc2ccc(Br)cc2c3C(=O)CC(=O)c13"}, {"compound_id": 3250608, "pref_name": "TRIMETHYLSILYL TRIFLUOROACETATE", "inchikey": "VIYXXANHGYSBLY-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9F3O2Si/c1-11(2,3)10-4(9)5(6,7)8/h1-3H3", "smiles": "O=C(O[Si](C)(C)C)C(F)(F)F"}, {"compound_id": 3219765, "pref_name": "P-(ALLYLOXY)BENZALDEHYDE", "inchikey": "TYNJQOJWNMZQFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h2-6,8H,1,7H2", "smiles": "C=CCOc1ccc(C=O)cc1"}, {"compound_id": 3259780, "pref_name": "4-AMINOPHENOL", "inchikey": "PLIKAWJENQZMHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2", "smiles": "Nc1ccc(O)cc1"}, {"compound_id": 3435835, "pref_name": "1-METHYLCHROMENO[4,3-C]PYRAZOL-4(1H)-ONE", "inchikey": "HMTUIVRIBXTUPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2O2/c1-13-10-7-4-2-3-5-9(7)15-11(14)8(10)6-12-13/h2-6H,1H3", "smiles": "Cn1ncc2C(=O)Oc3ccccc3c12"}, {"compound_id": 3458269, "pref_name": "2-(4-CHLOROBENZYLIDENE)-N-[3-(PYRIDIN-4-YL)-5-SULFANYL-4H-1,2,4-TRIAZOL-4-YL]HYDRAZINE CARBOTHIOAMIDE", "inchikey": "CBDISSJGYSCJRP-GIJQJNRQSA-N", "inchi": "InChI=1S/C15H12ClN7S2/c16-12-3-1-10(2-4-12)9-18-20-14(24)22-23-13(19-21-15(23)25)11-5-7-17-8-6-11/h1-9H,(H,21,25)(H2,20,22,24)/b18-9+", "smiles": "Sc1nnc(c2ccncc2)n1NC(=S)N\\N=C\\c3ccc(Cl)cc3"}, {"compound_id": 3444682, "pref_name": "4-(4-CHLORO-2-BUTYNYLSELENO)-3-(4-HYDROXY-2-BUTYNYLTHIO)QUINOLINE", "inchikey": "ATVYWPDQRMWKSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClNOSSe/c18-9-3-6-12-22-17-14-7-1-2-8-15(14)19-13-16(17)21-11-5-4-10-20/h1-2,7-8,13,20H,9-12H2", "smiles": "OCC#CCSc1cnc2ccccc2c1[Se]CC#CCCl"}, {"compound_id": 3254628, "pref_name": "[R-(Z)]-12-HYDROXY-9-OCTADECENAMIDE", "inchikey": "VSKRSEHLMRRKOS-UHFFFAOYSA-N", "inchi": "InChI=1/C18H35NO2/c1-2-3-4-11-14-17(20)15-12-9-7-5-6-8-10-13-16-18(19)21/h9,12,17,20H,2-8,10-11,13-16H2,1H3,(H2,19,21)", "smiles": "O=C(N)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3233861, "pref_name": "ACITEMATE", "inchikey": "IRGLQUMAHASUTG-IUCAKERBSA-N", "inchi": "InChI=1S/C14H18N2O5/c1-3-21-14(20)10-7-15-12-9(6-11(17)18)5-4-8(2)16(12)13(10)19/h7-9H,3-6H2,1-2H3,(H,17,18)/t8-,9-/m0/s1", "smiles": "CCOC(=O)C1=CN=C2[C@@H](CC[C@H](C)N2C1=O)CC(O)=O"}, {"compound_id": 3439239, "pref_name": "1-(4-AMINOSULFONYLPHENYL)-3-(4-CHLOROPHENYL)-5-(2,3-DIMETHOXYPHENYL)PYRAZOLINE", "inchikey": "JQDJJBCOTACHPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN3O4S/c1-30-22-5-3-4-19(23(22)31-2)21-14-20(15-6-8-16(24)9-7-15)26-27(21)17-10-12-18(13-11-17)32(25,28)29/h3-13,21H,14H2,1-2H3,(H2,25,28,29)", "smiles": "COc1cccc(C2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4ccc(Cl)cc4)c1OC"}, {"compound_id": 3427427, "pref_name": "3-((3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)(3-(3-(DIMETHYLAMINO)PHENOXY)PHENYL)AMINO)-1,1,1-TRIFLUOROPROPAN-2-OL ", "inchikey": "NOVSYOAFPGEWMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25F7N2O3/c1-34(2)18-7-4-9-20(13-18)37-21-10-5-8-19(14-21)35(16-23(36)25(29,30)31)15-17-6-3-11-22(12-17)38-26(32,33)24(27)28/h3-14,23-24,36H,15-16H2,1-2H3", "smiles": "CN(C)c1cccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)c1"}, {"compound_id": 3438618, "pref_name": "1-BIPHENYLYL-3-(2''-HYDROXYPHENYL)-2-PROPEN-1-ONE", "inchikey": "SLQABEMMXJUSQA-CCEZHUSRSA-N", "inchi": "InChI=1S/C21H16O2/c22-20-9-5-4-8-18(20)14-15-21(23)19-12-10-17(11-13-19)16-6-2-1-3-7-16/h1-15,22H/b15-14+", "smiles": "Oc1ccccc1\\C=C\\C(=O)c2ccc(cc2)c3ccccc3"}, {"compound_id": 3261310, "pref_name": "SODIUM 2-[3-(4-BENZAMIDO-2,5-DIETHOXYPHENYL)-1-METHYL-2-TRIAZEN-]ETHANESULPHONATE", "inchikey": "INWDFEATIPCINK-UHFFFAOYSA-M", "inchi": "InChI=1/C20H26N4O6S.Na/c1-4-29-18-14-17(22-23-24(3)11-12-31(26,27)28)19(30-5-2)13-16(18)21-20(25)15-9-7-6-8-10-15;/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,21,25)(H,26,27,28);/q;+1/p-1/rC20H25N4NaO6S/c1-4-29-18-14-17(22-23-24(3)11-12-32(27,28)31-25)19(30-5-2)13-16(18)21-20(26)15-9-7-6-8-10-15/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,21,26)", "smiles": "CCOc1cc(N=NN(C)CCS(=O)(=O)O[Na])c(OCC)cc1NC(=O)c2ccccc2"}, {"compound_id": 3433850, "pref_name": "1-(4-METHYLPENTANOYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "ZPUMGMXYLZYQPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O2/c1-11(2)9-10-15(19)18-14-8-6-5-7-13(14)17(12(3)4)16(18)20/h5-8,11H,3,9-10H2,1-2,4H3", "smiles": "CC(C)CCC(=O)N1C(=O)N(C(=C)C)c2ccccc12"}, {"compound_id": 3215229, "pref_name": "2-((3-AMINOPHENYL)SULPHONYL) HYDROGENSULPHATE", "inchikey": "BCLOBWIFURSERL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO6S2/c9-7-2-1-3-8(6-7)16(10,11)5-4-15-17(12,13)14/h1-3,6H,4-5,9H2,(H,12,13,14)", "smiles": "Nc1cccc(c1)S(=O)(=O)CCOS(O)(=O)=O"}, {"compound_id": 3205317, "pref_name": "CROTYLBARBITAL", "inchikey": "KNMOHCLEINXVBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3,5H,4,6H2,1-2H3,(H2,11,12,13,14,15)", "smiles": "CCC1(CC=CC)C(=O)NC(=O)NC1=O"}, {"compound_id": 3436910, "pref_name": "1-(2-PHENYL-2-(2-PHENYLHYDRAZONO)ETHYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "SBDMRMWTKYJZJY-GFMRDNFCSA-N", "inchi": "InChI=1S/C21H18N4/c1-3-9-17(10-4-1)20(24-23-18-11-5-2-6-12-18)15-25-16-22-19-13-7-8-14-21(19)25/h1-14,16,23H,15H2/b24-20-", "smiles": "C(\\C(=N\\Nc1ccccc1)\\c2ccccc2)n3cnc4ccccc34"}, {"compound_id": 3210724, "pref_name": "ETHYL HYDROGEN MALONATE", "inchikey": "HGINADPHJQTSKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)", "smiles": "CCOC(=O)CC(=O)O"}, {"compound_id": 3232518, "pref_name": "FLUOROCYCLOHEXANE", "inchikey": "GOBGVVAHHOUMDK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11F/c7-6-4-2-1-3-5-6/h6H,1-5H2", "smiles": 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"InChI=1S/C51H82O23/c1-19-8-13-51(65-18-19)20(2)29-42(74-51)34(58)30-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(29,30)5)67-47-44(73-45-38(62)35(59)31(55)21(3)66-45)40(64)41(28(17-54)70-47)71-48-43(37(61)33(57)27(16-53)69-48)72-46-39(63)36(60)32(56)26(15-52)68-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38+,39+,40-,41-,42+,43+,44+,45-,46-,47+,48-,49-,50+,51+/m0/s1", "smiles": "C[C@H]1CC[C@@]2(OC1)O[C@H]3[C@H](O)[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]7O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O"}, {"compound_id": 3456337, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(5-METHYLISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "YJMFXRBBLLGFNP-XTQSDGFTSA-N", "inchi": "InChI=1S/C21H22N2O3/c1-14-9-10-15(2)20(11-14)25-13-17-7-5-6-8-18(17)21(23-24-4)19-12-16(3)26-22-19/h5-12H,13H2,1-4H3/b23-21+", "smiles": "CO\\N=C(\\c1cc(C)on1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3208926, "pref_name": "METHYL [(2S,3S)-4-CHLORO-3-HYDROXY-1-PHENYLBUTAN-2-YL]CARBAMATE", "inchikey": "ZAZXPIZQYVPWAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClNO3/c1-17-12(16)14-10(11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3,(H,14,16)", "smiles": "COC(=O)NC(Cc1ccccc1)C(O)CCl"}, {"compound_id": 3246261, "pref_name": "1-CYCLOHEXYL-2-METHYLPROPAN-1-ONE", "inchikey": "XRLQPWQYUOVNTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)10(11)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3", "smiles": "CC(C)C(=O)C1CCCCC1"}, {"compound_id": 3218371, "pref_name": "2,2-DICHLORO-N-ETHYLACETAMIDE", "inchikey": "HOKASXOKIJKOCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Cl2NO/c1-2-7-4(8)3(5)6/h3H,2H2,1H3,(H,7,8)", "smiles": "CCNC(=O)C(Cl)Cl"}, {"compound_id": 3248890, "pref_name": "SODIUM (4-AMINOBENZENE-1-SULFONYL)(QUINOXALIN-2-YL)AZANIDE", "inchikey": "WXUQBKOBXREBBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N4O2S.Na/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14;/h1-9H,15H2;/q-1;+1", "smiles": "Nc1ccc(cc1)S(=O)(=O)N([Na])c2cnc3ccccc3n2"}, {"compound_id": 3429028, "pref_name": "2-[2-(4-AMINO-5-PHENYL-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-BENZYLAMINO]-ETHANOL ", "inchikey": "PISPWRJZOUBGAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N5O/c22-20-19-17(15-6-2-1-3-7-15)13-26(21(19)25-14-24-20)18-9-5-4-8-16(18)12-23-10-11-27/h1-9,13-14,23,27H,10-12H2,(H2,22,24,25)", "smiles": "Nc1ncnc2c1c(cn2c3ccccc3CNCCO)c4ccccc4"}, {"compound_id": 3230041, "pref_name": "3,6,9,12,15-PENTAOXAHEXACOSAN-1-OL", "inchikey": "CKWBDGZSZXLHRJ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3209705, "pref_name": "CLOFEVERINE", "inchikey": "GVALVWDQPXGPCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClNO3/c17-11-1-3-12(4-2-11)21-9-14-13-8-16(20)15(19)7-10(13)5-6-18-14/h1-4,7-8,14,18-20H,5-6,9H2", "smiles": "Oc1cc2CCNC(COc3ccc(Cl)cc3)c2cc1O"}, {"compound_id": 3248206, "pref_name": "HOE 234", "inchikey": "LKAQWOWWTKFLNX-UXHICEINSA-N", "inchi": "InChI=1S/C21H23NO5S/c1-21(2)20(24)19(22-12-6-9-18(22)23)16-13-15(10-11-17(16)27-21)28(25,26)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,19-20,24H,6,9,12H2,1-2H3/t19-,20+/m1/s1", "smiles": "CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N3CCCC3=O)[S](=O)(=O)c4ccccc4"}, {"compound_id": 3247528, "pref_name": "3-[2-(3-PHENOXYPHENYL)ACETYL]BENZONITRILE", "inchikey": "CMMDWFJQYJTCHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO2/c22-15-17-7-4-8-18(12-17)21(23)14-16-6-5-11-20(13-16)24-19-9-2-1-3-10-19/h1-13H,14H2", "smiles": "C1=CC=C(C=C1)OC2=CC=CC(=C2)CC(=O)C3=CC=CC(=C3)C#N"}, {"compound_id": 3449590, "pref_name": "4-(2-CYANOPENTAN-2-YLCARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "RJGXSTDRFMQZFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N4O4S/c1-5-6-12(2,8-13)14-10(17)9-7-16(3)15-11(9)20-21(4,18)19/h7H,5-6H2,1-4H3,(H,14,17)", "smiles": "CCCC(C)(NC(=O)c1cn(C)nc1OS(=O)(=O)C)C#N"}, {"compound_id": 3449697, "pref_name": "3,6-O,O-DITERT-BUTYLACETYLSWIETENOLIDE", "inchikey": "PVFOMBKHCXGUGN-CJJCXCCGSA-N", "inchi": "InChI=1S/C33H44O9/c1-30(2,3)16-41-28(37)23-19-13-18-20(33(7,26(19)36)25(31(23,4)5)24(35)29(38)39-8)9-11-32(6)21(18)14-22(34)42-27(32)17-10-12-40-15-17/h10,12,15,19-20,23-25,27,35H,9,11,13-14,16H2,1-8H3/t19-,20-,23-,24+,25-,27-,32+,33+/m0/s1", "smiles": "COC(=O)[C@H](O)[C@H]1C(C)(C)[C@@H]([C@@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O)C(=O)OCC(C)(C)C"}, {"compound_id": 3445631, "pref_name": "7-PHENYL-7,9-DIHYDRO-8H-PYRIMIDO[5',4':5,6]PYRANO[3,2-H]QUINOLIN-8-ONE", "inchikey": "UJJFIKALWCUMJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13N3O2/c24-19-16-15(12-5-2-1-3-6-12)14-9-8-13-7-4-10-21-17(13)18(14)25-20(16)23-11-22-19/h1-11,15H,(H,22,23,24)", "smiles": "O=C1NC=NC2=C1C(c3ccccc3)c4ccc5cccnc5c4O2"}, {"compound_id": 3193474, "pref_name": "CYS-ALA-THR", "inchikey": "YFXFOZPXVFPBDH-VZFHVOOUSA-N", "inchi": "InChI=1S/C10H19N3O5S/c1-4(12-9(16)6(11)3-19)8(15)13-7(5(2)14)10(17)18/h4-7,14,19H,3,11H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t4-,5+,6-,7-/m0/s1", "smiles": "CC(C(C(=O)O)NC(=O)C(C)NC(=O)C(CS)N)O"}, {"compound_id": 3241164, "pref_name": "2,4-DICHLORO-6-(TETRADECYLOXY)-1,3,5-TRIAZINE", "inchikey": "ADPXJENOKRHJCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-17-21-15(18)20-16(19)22-17/h2-14H2,1H3", "smiles": "CCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1"}, {"compound_id": 3440149, "pref_name": "3-(3-METHOXYBENZYL)-4-(3-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "DSARTIISDJDDTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3/c1-22-14-7-3-5-12(9-14)10-16-18-19-17(21)20(16)13-6-4-8-15(11-13)23-2/h3-9,11H,10H2,1-2H3,(H,19,21)", "smiles": "COc1cccc(CC2=NNC(=O)N2c3cccc(OC)c3)c1"}, {"compound_id": 2322193, "pref_name": "XL-019", "inchikey": "ISOCDPQFIXDIMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)", "smiles": "O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1"}, {"compound_id": 3430578, "pref_name": "3-(5-PHENYL-1,3,4-THIADIAZOL-2-YL)-2-STYRYLQUINAZOLIN-4(3H)-ONE", "inchikey": "FCTMTXITRAGSBP-FOCLMDBBSA-N", "inchi": "InChI=1S/C24H16N4OS/c29-23-19-13-7-8-14-20(19)25-21(16-15-17-9-3-1-4-10-17)28(23)24-27-26-22(30-24)18-11-5-2-6-12-18/h1-16H/b16-15+", "smiles": "O=C1N(C(=Nc2ccccc12)\\C=C\\c3ccccc3)c4nnc(s4)c5ccccc5"}, {"compound_id": 2128564, "pref_name": "TROXACITABINE", "inchikey": "RXRGZNYSEHTMHC-BQBZGAKWSA-N", "inchi": "InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m0/s1", "smiles": "Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1"}, {"compound_id": 3260259, "pref_name": "NEOTAME", "inchikey": "HLIAVLHNDJUHFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)", "smiles": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(O)=O)NCCC(C)(C)C"}, {"compound_id": 3228325, "pref_name": "HEXANEDIAMIDE, N1,N1,N6,N6-TETRAKIS(2-HYDROXYPROPYL)-", "inchikey": "UUCAVBDCVCFNIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36N2O6/c1-13(21)9-19(10-14(2)22)17(25)7-5-6-8-18(26)20(11-15(3)23)12-16(4)24/h13-16,21-24H,5-12H2,1-4H3", "smiles": "CC(O)CN(CC(C)O)C(=O)CCCCC(=O)N(CC(C)O)CC(C)O"}, {"compound_id": 3252778, "pref_name": "LEDAZEROL", "inchikey": "PGVXBSSEVQUMQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c14-6-9-3-1-2-8(11(9)15)4-10-5-12-7-13-10/h1-3,5,7,14-15H,4,6H2,(H,12,13)", "smiles": "OCc1cccc(Cc2[nH]cnc2)c1O"}, {"compound_id": 3446157, "pref_name": "LUTEOLIN 6-C-(6'-O-TRANS-CAFFEOYLGLUCOSIDE)", "inchikey": "IHBVMUCQCZEAPW-JFAIZOFHSA-N", "inchi": "InChI=1S/C30H26O15/c31-14-9-19(36)23-20(10-14)43-28(13-3-5-16(33)18(35)8-13)29(25(23)39)45-30-27(41)26(40)24(38)21(44-30)11-42-22(37)6-2-12-1-4-15(32)17(34)7-12/h1-10,21,24,26-27,30-36,38,40-41H,11H2/b6-2+/t21-,24-,26+,27-,30+/m0/s1", "smiles": "O[C@@H]1[C@@H](O)[C@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)O[C@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@H]1O"}, {"compound_id": 3232478, "pref_name": "2,2-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYL DIOCTANOATE", "inchikey": "GZJYBYBQDJAIJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O6/c1-3-5-7-9-11-13-19(24)26-17-21(15-22,16-23)18-27-20(25)14-12-10-8-6-4-2/h22-23H,3-18H2,1-2H3", "smiles": "CCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC"}, {"compound_id": 3228211, "pref_name": "(E)-1-CHLOROBUT-2-ENE", "inchikey": "YTKRILODNOEEPX-NSCUHMNNSA-N", "inchi": "InChI=1/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3", "smiles": "C\\C=C\\CCl"}, {"compound_id": 3219303, "pref_name": "HEXAHYDRO-3H-BENZOFURAN-2-ONE", "inchikey": "AQKZNTBBGPQPBG-UHFFFAOYSA-N", "inchi": 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"inchikey": "YDUZSNYLTSGMTE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24N2O/c1-3-5-6-12(4-2)11-17-15(18)13-7-9-14(16)10-8-13/h7-10,12H,3-6,11,16H2,1-2H3,(H,17,18)", "smiles": "O=C(NCC(CC)CCCC)C1=CC=C(N)C=C1"}, {"compound_id": 2126131, "pref_name": "CAPIVASERTIB", "inchikey": "JDUBGYFRJFOXQC-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1", "smiles": "NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1"}, {"compound_id": 3444252, "pref_name": "6-(M-TOLYLAMINO)-1,3,5-TRIAZINE-2,4-DIYL BIS(2-NITROPHENYLCARBAMODITHIOATE)", "inchikey": "MBVUADAMSSCTBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N8O4S4/c1-14-7-6-8-15(13-14)25-20-28-21(39-23(37)26-16-9-2-4-11-18(16)31(33)34)30-22(29-20)40-24(38)27-17-10-3-5-12-19(17)32(35)36/h2-13H,1H3,(H,26,37)(H,27,38)(H,25,28,29,30)", "smiles": "Cc1cccc(Nc2nc(SC(=S)Nc3ccccc3[N+](=O)[O-])nc(SC(=S)Nc4ccccc4[N+](=O)[O-])n2)c1"}, {"compound_id": 3214548, "pref_name": "HYDROXY-KR-31543", "inchikey": "MTKWOUZCLHJPDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN5/c1-15-13-9(12-14-15)6-11-8-4-2-7(10)3-5-8/h2-5,11H,6H2,1H3", "smiles": "Cn1nc(CNc2ccc(cc2)Cl)nn1"}, {"compound_id": 3225126, "pref_name": "SORBITAN MONOISOSTEARATE", "inchikey": "FGUZFFWTBWJBIL-XWVZOOPGSA-N", "inchi": "InChI=1S/C24H46O6/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(27)30-21(17-25)24-23(28)20(26)18-29-24/h19-21,23-26,28H,3-18H2,1-2H3/t20-,21+,23+,24+/m0/s1", "smiles": "[H][C@](CO)(OC(=O)CCCCCCCCCCCCCCC(C)C)[C@@]1([H])OC[C@]([H])(O)[C@@]1([H])O"}, {"compound_id": 3201455, "pref_name": "VENLAFAXINE MET 15 -451", "inchikey": "JJVIJISXYISBKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33NO8/c1-24(2)13-16(14-7-9-15(30-3)10-8-14)23(11-5-4-6-12-23)32-22-19(27)17(25)18(26)20(31-22)21(28)29/h7-10,16,18-20,22,26-27H,4-6,11-13H2,1-3H3,(H,28,29)", "smiles": "O(C3OC(C(O)=O)C(O)C(C3O)=O)C1(CCCCC1)C(CN(C)C)c2ccc(OC)cc2"}, {"compound_id": 3431456, "pref_name": "N-[2(3-CARBOXYL-9-BENZYL-CARBOLINE-1-YL)ETHYL-1-YL]-THYROCINE ", "inchikey": "VYTXOYUUWHIUEX-VWLOTQADSA-N", "inchi": "InChI=1S/C30H27N3O5/c34-21-12-10-19(11-13-21)16-25(29(35)36)31-15-14-24-28-23(17-26(32-24)30(37)38)22-8-4-5-9-27(22)33(28)18-20-6-2-1-3-7-20/h1-13,17,25,31,34H,14-16,18H2,(H,35,36)(H,37,38)/t25-/m0/s1", "smiles": "OC(=O)[C@H](Cc1ccc(O)cc1)NCCc2nc(cc3c4ccccc4n(Cc5ccccc5)c23)C(=O)O"}, {"compound_id": 3252914, "pref_name": "5-PYRIMIDINECARBOXYLIC ACID, 1,2,3,4-TETRAHYDRO-4-OXO-2-THIOXO-", "inchikey": "XKHWTDCFQVKNHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2O3S/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)", "smiles": "OC(=O)c1c[nH]c(=S)[nH]c1=O"}, {"compound_id": 3249294, "pref_name": "5-(DIMETHOXYMETHYL)-1-(4-METHYLPENTYL)CYCLOHEXENE", "inchikey": "UOVNYMFTJCAJIT-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-12(2)7-5-8-13-9-6-10-14(11-13)15(16-3)17-4/h9,12,14-15H,5-8,10-11H2,1-4H3", "smiles": "O(C)C(OC)C1CC(=CCC1)CCCC(C)C"}, {"compound_id": 3430594, "pref_name": "SPIROTRYPROSTATIN B", "inchikey": "UHQKDPCPFNXIDU-ZJBJCVSYSA-N", "inchi": "InChI=1S/C22H23N3O4/c1-12(2)9-18-22(14-7-6-13(29-3)10-15(14)23-21(22)28)11-17-19(26)24-8-4-5-16(24)20(27)25(17)18/h6-7,9-11,16,18H,4-5,8H2,1-3H3,(H,23,28)/t16-,18-,22-/m0/s1", "smiles": "COc1ccc2c(NC(=O)[C@@]23C=C4N([C@H]3C=C(C)C)C(=O)[C@@H]5CCCN5C4=O)c1"}, {"compound_id": 3428004, "pref_name": "PINOSYLVIN", "inchikey": "YCVPRTHEGLPYPB-VOTSOKGWSA-N", "inchi": "InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+", "smiles": "Oc1cc(O)cc(\\C=C\\c2ccccc2)c1"}, {"compound_id": 3451490, "pref_name": "(E)-2-(4-BROMOPHENYL)-7-(2,5-DIMETHOXYBENZYLIDENE)-3-(2,5-DIMETHOXYPHENYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOLES", "inchikey": "KFFPXJWAMUHECQ-KNTRCKAVSA-N", "inchi": "InChI=1S/C30H31BrN2O4/c1-34-23-12-14-27(36-3)20(17-23)16-19-6-5-7-25-29(19)32-33(22-10-8-21(31)9-11-22)30(25)26-18-24(35-2)13-15-28(26)37-4/h8-18,25,30H,5-7H2,1-4H3/b19-16+", "smiles": "COc1ccc(OC)c(\\C=C\\2/CCCC3C(N(N=C23)c4ccc(Br)cc4)c5cc(OC)ccc5OC)c1"}, {"compound_id": 3428702, "pref_name": "N-[2-(2-DIMETHYLAMINO-ETHYL)-1,3-DIOXO-2,3-DIHYDRO-1H-DIBENZO[DE,H]ISOQUINOLIN-8-YL]-ACETAMIDE", "inchikey": "WKTJDJRPGUQVBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O3/c1-13(26)23-18-9-5-7-15-17(18)12-14-6-4-8-16-19(14)20(15)22(28)25(21(16)27)11-10-24(2)3/h4-9,12H,10-11H2,1-3H3,(H,23,26)", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4c(NC(=O)C)cccc4c(C1=O)c23"}, {"compound_id": 3209330, "pref_name": "DISODIUM 4-[2-[[3-[(2-HYDROXYDODECYL)METHYLAMINO]-1-OXOPROPYL](2-HYDROXYETHYL)AMINO]ETHYL] 2-SULPHONATOSUCCINATE", "inchikey": "ULJVBIPZMYTHBB-UHFFFAOYSA-L", "inchi": "InChI=1/C24H46N2O10S.2Na/c1-3-4-5-6-7-8-9-10-11-20(28)19-25(2)13-12-22(29)26(14-16-27)15-17-36-23(30)18-21(24(31)32)37(33,34)35;;/h20-21,27-28H,3-19H2,1-2H3,(H,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(OCCN(C(=O)CCN(C)CC(O)CCCCCCCCCC)CCO)CC(C(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3198351, "pref_name": "TETRADECYL FORMATE", "inchikey": "SJBKZSQQFOWRQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16/h15H,2-14H2,1H3", "smiles": "CCCCCCCCCCCCCCOC=O"}, {"compound_id": 3194409, "pref_name": "RONOXON", "inchikey": "XWMMHXRGYYPFAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl3O4P/c1-13-16(12,14-2)15-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3", "smiles": "COP(=O)(OC)Oc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3222356, "pref_name": "5-BROMO-5-NITRO-1,3-DIOXANE", "inchikey": "XVBRCOKDZVQYAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6BrNO4/c5-4(6(7)8)1-9-3-10-2-4/h1-3H2", "smiles": "[O-][N+](=O)C1(Br)COCOC1"}, {"compound_id": 2319028, "pref_name": "RADIUM DICHLORIDE", "inchikey": "RWRDJVNMSZYMDV-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Ra/h2*1H;/q;;+2/p-2", "smiles": "Cl[Ra]Cl"}, {"compound_id": 3235899, "pref_name": "3-[ETHYL(PERFLUORO-1-OXOOCTYL)AMINO]-1-PROPANESULFONIC ACID SODIUM SALT", "inchikey": "RXJIIPMAZRURMG-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H12F15NO4S.Na/c1-2-29(4-3-5-34(31,32)33)6(30)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28;/h2-5H2,1H3,(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].CCN(CCCS([O-])(=O)=O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3231685, "pref_name": "1,2-DIPHENYLETHANONE", "inchikey": "OTKCEEWUXHVZQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2", "smiles": "O=C(Cc1ccccc1)c1ccccc1"}, {"compound_id": 2324456, "pref_name": "GIREDESTRANT", "inchikey": "GQCXHIKRWBIQMD-AKJBCIBTSA-N", "inchi": "InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1", "smiles": "C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO"}, {"compound_id": 3456559, "pref_name": "5-(4-BROMOPHENYLIMINO)-3,4-TRIMETHYLENE-1,3,4-THIADIAZOLIDIN-2-ONE", "inchikey": "XAEKAAGPEJEPDK-RAXLEYEMSA-N", "inchi": "InChI=1S/C11H10BrN3OS/c12-8-2-4-9(5-3-8)13-10-14-6-1-7-15(14)11(16)17-10/h2-5H,1,6-7H2/b13-10-", "smiles": "Brc1ccc(cc1)\\N=C\\2/SC(=O)N3CCCN23"}, {"compound_id": 3212459, "pref_name": "1,2,2,2-TETRAFLUOROETHANESULFONYL FLUORIDE", "inchikey": "KQAPHIQIAHGITH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HF5O2S/c3-1(2(4,5)6)10(7,8)9/h1H", "smiles": "FC(C(F)(F)F)S(F)(=O)=O"}, {"compound_id": 2318961, "pref_name": "XENON XE 127", "inchikey": "FHNFHKCVQCLJFQ-AHCXROLUSA-N", "inchi": "InChI=1S/Xe/i1-4", "smiles": "[127Xe]"}, {"compound_id": 2127670, "pref_name": "PAC-1", "inchikey": "YQNRVGJCPCNMKT-LFVJCYFKSA-N", "inchi": "InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+", "smiles": "C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O"}, {"compound_id": 3431694, "pref_name": "6-(1H-PYRAZOL-4-YL)-3-(1H-PYRROL-2-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "FCNIHLLVHBVUOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N6/c1-2-10(14-3-1)12-6-16-13-7-15-11(8-19(12)13)9-4-17-18-5-9/h1-8,14H,(H,17,18)", "smiles": "c1c[nH]c(c1)c2cnc3cnc(cn23)c4cn[nH]c4"}, {"compound_id": 3455111, "pref_name": "4-TERT-BUTYLBENZYL 2-METHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXYLATE", "inchikey": "JOVQXCSUIYEYJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O2/c1-19(2,3)14-10-8-13(9-11-14)12-23-18(22)17-15-6-5-7-16(15)20-21(17)4/h8-11H,5-7,12H2,1-4H3", "smiles": "Cn1nc2CCCc2c1C(=O)OCc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3203010, "pref_name": "M-3 (1,3-TRANS)", "inchikey": "MJELJBCAAHPYTL-GLGOKHISSA-N", "inchi": "InChI=1S/C17H23N3O2/c1-3-12-8-9-14-15(11-6-5-7-13(21)10-11)19-17(22)20(4-2)16(14)18-12/h8-9,11,13,21H,3-7,10H2,1-2H3/t11?,13-/m1/s1", "smiles": "CCc1ccc2c(C3CCC[C@H](C3)O)nc(=O)n(CC)c2n1"}, {"compound_id": 3434391, "pref_name": "12BETA-HYDROXYVERRUCULOGEN TR-2", "inchikey": "PIWNJAZCHHBADQ-FEHLYQECSA-N", "inchi": "InChI=1S/C22H27N3O6/c1-21(2,29)10-15-17-16(12-7-6-11(31-3)9-13(12)23-17)18(26)22(30)20(28)24-8-4-5-14(24)19(27)25(15)22/h6-7,9,14-15,18,23,26,29-30H,4-5,8,10H2,1-3H3/t14-,15-,18-,22-/m0/s1", "smiles": "COc1ccc2c3[C@H](O)[C@@]4(O)N([C@@H](CC(C)(C)O)c3[nH]c2c1)C(=O)[C@@H]5CCCN5C4=O"}, {"compound_id": 3242406, "pref_name": "ISOAMYL 3-(2-FURAN)PROPIONATE", "inchikey": "ZVMWAVZRUZDYMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3", "smiles": "CC(C)CCOC(=O)CCc1ccco1"}, {"compound_id": 3449380, "pref_name": "DIHYDROACTINIDIOLIDE", "inchikey": "IMKHDCBNRDRUEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3", "smiles": "CC1(C)CCCC2(C)OC(=O)C=C12"}, {"compound_id": 3247875, "pref_name": "DIMETHYL(3-{[4-(METHYLAMINO)-9,10-DIOXO-9,10-DIHYDROANTHRACEN-1-YL]AMINO}PROPYL)PROPYLAZANIUM", "inchikey": "QZSARPCQCXNJIL-UHFFFAOYSA-O", "inchi": "InChI=1S/C23H29N3O2/c1-5-14-26(3,4)15-8-13-25-19-12-11-18(24-2)20-21(19)23(28)17-10-7-6-9-16(17)22(20)27/h6-7,9-12H,5,8,13-15H2,1-4H3,(H-,24,25,27,28)/p+1", "smiles": "CCC[N+](C)(C)CCCNc1ccc(NC)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3258264, "pref_name": "IRTEMAZOLE", "inchikey": "DCGOMTSIZLGUOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4/c1-13-20-16-8-7-15(11-17(16)21-13)18(22-10-9-19-12-22)14-5-3-2-4-6-14/h2-12,18H,1H3,(H,20,21)", "smiles": "Cc1[nH]c2cc(ccc2n1)C(n3ccnc3)c4ccccc4"}, {"compound_id": 3252259, "pref_name": "1,2-BENZISOXAZOLE-3-ACETIC ACID", "inchikey": "BVSIAYQIMUUCRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12)", "smiles": "[O-]C(=O)Cc1noc2ccccc12"}, {"compound_id": 3224529, "pref_name": "4-NITRO-3-(TRIFLUOROMETHYL)ANILINE", "inchikey": "UTKUVRNVYFTEHF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2", "smiles": "O=[N+]([O-])C1=CC=C(N)C=C1C(F)(F)F"}, {"compound_id": 3224734, "pref_name": "1-ETHYLTETRADECYL 5-OXO-L-PROLINATE", "inchikey": "GYCALDUKXYELNL-GGYWPGCISA-N", "inchi": "InChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-18(4-2)25-21(24)19-16-17-20(23)22-19/h18-19H,3-17H2,1-2H3,(H,22,23)/t18-,19+/m1/s1", "smiles": "CCCCCCCCCCCCCC(CC)OC(=O)C1CCC(=O)N1"}, {"compound_id": 3197071, "pref_name": "SODIUM MOLYBDATE DIHYDRATE", "inchikey": "FDEIWTXVNPKYDL-UHFFFAOYSA-N", "inchi": "InChI=1S/Mo.2Na.2H2O.4O/h;;;2*1H2;;;;/q;2*+1;;;;;2*-1", "smiles": "O.O.[Na+].[Na+].[O-][Mo]([O-])(=O)=O"}, {"compound_id": 3234910, "pref_name": "6,6'-METHYLENEBIS(4-TERT-BUTYL-O-CRESOL)", "inchikey": "MUOCKFNUAUVTHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H32O2/c1-14-9-18(22(3,4)5)12-16(20(14)24)11-17-13-19(23(6,7)8)10-15(2)21(17)25/h9-10,12-13,24-25H,11H2,1-8H3", "smiles": "OC=1C(=CC(=CC1CC=2C=C(C=C(C2O)C)C(C)(C)C)C(C)(C)C)C"}, {"compound_id": 3430983, "pref_name": "COMMUNESIN C", "inchikey": "NGWRTMWKLOPVRM-SNBYXLDTSA-N", "inchi": "InChI=1S/C31H34N4O2/c1-4-5-6-14-23(36)34-17-15-30-20-11-7-8-12-21(20)32-27-31(30)16-18-35(28(30)34)25(26-29(2,3)37-26)19-10-9-13-22(33-27)24(19)31/h4-14,25-28,32-33H,15-18H2,1-3H3/b5-4+,14-6+/t25-,26+,27+,28+,30-,31-/m0/s1", "smiles": "C\\C=C\\C=C\\C(=O)N1CC[C@]23[C@H]1N4CC[C@]25[C@H](Nc6ccccc36)Nc7cccc([C@H]4[C@H]8OC8(C)C)c57"}, {"compound_id": 3245679, "pref_name": "4H-1,3,5-OXADIAZINE-4-THIONE, TETRAHYDRO-3,5-DIMETHYL-", "inchikey": "SDWKXMBJXPQCJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2OS/c1-6-3-8-4-7(2)5(6)9/h3-4H2,1-2H3", "smiles": "CN1COCN(C)C1=S"}, {"compound_id": 3455721, "pref_name": "1-(3-CHLOROPYRIDIN-2-YL)-N-(4-CYANO-2-METHYL-6-(2-METHYL-1-(S-METHYLSULFONIMIDOYL)PROPAN-2-YLCARBAMOYL)PHENYL)-3-(2,2,2-TRIFLUOROETHOXY)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WCITVPPKHCYYAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25ClF3N7O4S/c1-14-8-15(11-30)9-16(22(37)34-24(2,3)13-41(4,31)39)20(14)33-23(38)18-10-19(40-12-25(27,28)29)35-36(18)21-17(26)6-5-7-32-21/h5-10,31H,12-13H2,1-4H3,(H,33,38)(H,34,37)", "smiles": "Cc1cc(cc(C(=O)NC(C)(C)CS(=N)(=O)C)c1NC(=O)c2cc(OCC(F)(F)F)nn2c3ncccc3Cl)C#N"}, {"compound_id": 3444259, "pref_name": "1,5-BIS-[4-(2-OXO-2-PYRIDIN-3-YL-ETHOXY)-PHENYL]-PENTA-1,4-DIEN-3-ONE", "inchikey": "GDUYFABVPFBQJE-YDWXAUTNSA-N", "inchi": "InChI=1S/C31H24N2O5/c34-27(11-5-23-7-13-28(14-8-23)37-21-30(35)25-3-1-17-32-19-25)12-6-24-9-15-29(16-10-24)38-22-31(36)26-4-2-18-33-20-26/h1-20H,21-22H2/b11-5+,12-6+", "smiles": "O=C(\\C=C\\c1ccc(OCC(=O)c2cccnc2)cc1)\\C=C\\c3ccc(OCC(=O)c4cccnc4)cc3"}, {"compound_id": 3437806, "pref_name": "DICYCLOPENTYL-1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "VTIQZOBWMLEWAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H36N4O4S/c1-18-24(27(34)36-21-13-7-8-14-21)26(25(19(2)31-18)28(35)37-22-15-9-10-16-22)23-17-30-29(38-3)33(23)32-20-11-5-4-6-12-20/h4-6,11-12,17,21-22,26,31-32H,7-10,13-16H2,1-3H3", "smiles": "CSc1ncc(C2C(=C(C)NC(=C2C(=O)OC3CCCC3)C)C(=O)OC4CCCC4)n1Nc5ccccc5"}, {"compound_id": 3235467, "pref_name": "D-GALACTOPYRANOSE", "inchikey": "WQZGKKKJIJFFOK-SVZMEOIVSA-N", "inchi": "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2", "smiles": "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3431954, "pref_name": "2-AMINO-5,6,7,8-TETRAHYDRO-4-(5-METHYLTHIOPHEN-2-YL)QUINOLINE-3-CARBONITRILE ", "inchikey": "PXPKBHQSIDCTMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3S/c1-9-6-7-13(19-9)14-10-4-2-3-5-12(10)18-15(17)11(14)8-16/h6-7H,2-5H2,1H3,(H2,17,18)", "smiles": "Cc1ccc(s1)c2c3CCCCc3nc(N)c2C#N"}, {"compound_id": 3251630, "pref_name": "GAMMA-CONICEINE", "inchikey": "PQSOVRNZJIENNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3", "smiles": "CCCC1=NCCCC1"}, {"compound_id": 3239420, "pref_name": "NITRACRINE", "inchikey": "YMVWGSQGCWCDGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O2/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20)", "smiles": "CN(C)CCCNc1c2ccccc2nc3cccc(c13)[N+]([O-])=O"}, {"compound_id": 3250297, "pref_name": "TETRASODIUM 3,3'-[CARBONYLBIS[IMINO(2,5-DIMETHYL-4,1-PHENYLENE)AZO]]BISNAPHTHALENE-1,5-DISULPHONATE", "inchikey": "QXBDBNJRAAKDCK-UHFFFAOYSA-J", "inchi": "InChI=1/C37H32N6O13S4.4Na/c1-19-13-31(42-40-23-15-27-25(35(17-23)59(51,52)53)7-5-9-33(27)57(45,46)47)21(3)11-29(19)38-37(44)39-30-12-22(4)32(14-20(30)2)43-41-24-16-28-26(36(18-24)60(54,55)56)8-6-10-34(28)58(48,49)50;;;;/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=C(N=NC=2C=C3C(C=CC=C3S(=O)(=O)[O-])=C(C2)S(=O)(=O)[O-])C=C1C)C)NC4=CC(=C(N=NC=5C=C6C(C=CC=C6S(=O)(=O)[O-])=C(C5)S(=O)(=O)[O-])C=C4C)C"}, {"compound_id": 3434195, "pref_name": "ETHIPROLE", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3", "smiles": "CC[S+]([O-])c1c(N)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F"}, {"compound_id": 3259265, "pref_name": "1,1-BIS(VINYLOXY)BUTANE", "inchikey": "PEIJYJCTDDBFEC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-4-7-8(9-5-2)10-6-3/h5-6,8H,2-4,7H2,1H3", "smiles": "O(C=C)C(OC=C)CCC"}, {"compound_id": 3257581, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-PENTYL-", "inchikey": "HHPCNRKYVYWYAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h6-13H,2-5H2,1H3", "smiles": "CCCCCc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3243201, "pref_name": "1-(DICHLOROMETHYL)-2-NITROBENZENE", "inchikey": "IREGSVSQCKFDNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO2/c8-7(9)5-3-1-2-4-6(5)10(11)12/h1-4,7H", "smiles": "[O-][N+](=O)c1c(cccc1)C(Cl)Cl"}, {"compound_id": 3255059, "pref_name": "2,3,3,3-TETRAFLUORO-2-(PERFLUOROPENTOXY)PROPAN-1-OL", "inchikey": "XKYXNXAJMRFZSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3F15O2/c9-2(1-24,6(16,17)18)25-8(22,23)5(14,15)3(10,11)4(12,13)7(19,20)21/h24H,1H2", "smiles": "OCC(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3200497, "pref_name": "METHYL 2,3-O-ISOPROPYLIDENE-\u00df-D-RIBOFURANOSIDE", "inchikey": "DXBHDBLZPXQALN-WCTZXXKLSA-N", "inchi": "InChI=1/C9H16O5/c1-9(2)13-6-5(4-10)12-8(11-3)7(6)14-9/h5-8,10H,4H2,1-3H3", "smiles": "OCC1OC(OC)C2OC(OC12)(C)C"}, {"compound_id": 3225986, "pref_name": "4-METHYL-2-(2-METHYLPROPENYL)PYRIDINE", "inchikey": "PPSYASYDDAKJPW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N/c1-8(2)6-10-7-9(3)4-5-11-10/h4-7H,1-3H3", "smiles": "N=1C=CC(=CC1C=C(C)C)C"}, {"compound_id": 3223425, "pref_name": "BENZENAMINE, N-ETHYL-N-(2-METHOXYETHYL)-3-METHYL-", "inchikey": "QCQGUVVRXARGPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO/c1-4-13(8-9-14-3)12-7-5-6-11(2)10-12/h5-7,10H,4,8-9H2,1-3H3", "smiles": "CCN(CCOC)c1cc(C)ccc1"}, {"compound_id": 3200575, "pref_name": "PYRIDINE, 2-BROMO-5-METHYL-", "inchikey": "YWNJQQNBJQUKME-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6BrN/c1-5-2-3-6(7)8-4-5/h2-4H,1H3", "smiles": "Cc1cnc(Br)cc1"}, {"compound_id": 3256054, "pref_name": "DISODIUM 5-[[4-[[6-[(4-AMINO-3-METHYLBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-3-METHYLBENZOYL]AMINO]SALICYLATE", "inchikey": "WKQBFFCERAGAJK-UHFFFAOYSA-L", "inchi": "InChI=1/C33H27N5O9S.2Na/c1-16-11-18(3-8-25(16)34)31(41)35-21-5-7-23-20(13-21)14-28(48(45,46)47)29(30(23)40)38-37-26-9-4-19(12-17(26)2)32(42)36-22-6-10-27(39)24(15-22)33(43)44;;/h3-15,39-40H,34H2,1-2H3,(H,35,41)(H,36,42)(H,43,44)(H,45,46,47);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(=CC=C1O)NC(=O)C2=CC=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)[O-])NC(=O)C5=CC=C(N)C(=C5)C)C(=C2)C"}, {"compound_id": 3446745, "pref_name": "2,2'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(AZAN-1-YL-1-YLIDENE)BIS(METHAN-1-YL-1-YLIDENE)DIPHENOL", "inchikey": "SWZMZYFEVLMOOR-CZYCKNNWSA-N", "inchi": "InChI=1S/C28H24N2O2/c31-27-7-3-1-5-23(27)19-29-25-15-11-21(12-16-25)9-10-22-13-17-26(18-14-22)30-20-24-6-2-4-8-28(24)32/h1-8,11-20,31-32H,9-10H2/b29-19+,30-20+", "smiles": "Oc1ccccc1\\C=N\\c2ccc(CCc3ccc(cc3)\\N=C\\c4ccccc4O)cc2"}, {"compound_id": 3459757, "pref_name": "N-(4-(2-AMINO-5-((4-BROMOPHENYL)DIAZENYL)THIAZOL-4-YL)PHENYL)BENZAMIDE", "inchikey": "AFFSOTIJPDELDH-BYYHNAKLSA-N", "inchi": "InChI=1S/C22H16BrN5OS/c23-16-8-12-18(13-9-16)27-28-21-19(26-22(24)30-21)14-6-10-17(11-7-14)25-20(29)15-4-2-1-3-5-15/h1-13H,(H2,24,26)(H,25,29)/b28-27+", "smiles": "Nc1nc(c2ccc(NC(=O)c3ccccc3)cc2)c(N=Nc4ccc(Br)cc4)s1"}, {"compound_id": 3215538, "pref_name": "4,4'-METHYLENEBIS(6-TERT-BUTYL-2,3-XYLENOL)", "inchikey": "WWJFRZVPENPMEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36O2/c1-14-16(3)22(26)20(24(5,6)7)12-18(14)11-19-13-21(25(8,9)10)23(27)17(4)15(19)2/h12-13,26-27H,11H2,1-10H3", "smiles": "Cc1c(C)c(O)c(cc1Cc1cc(c(O)c(C)c1C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3457567, "pref_name": "2-[(3-METHYL-5-OXO-4-[(PYRIDIN-4-YLMETHYLENE)AMINO]-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)ACETYL]-N-PHENYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "RCOOPKBDCCUPTL-RGVLZGJSSA-N", "inchi": "InChI=1S/C18H18N8O2S/c1-13-24-25(18(28)26(13)20-11-14-7-9-19-10-8-14)12-16(27)22-23-17(29)21-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,22,27)(H2,21,23,29)/b20-11+", "smiles": "CC1=NN(CC(=O)NNC(=S)Nc2ccccc2)C(=O)N1\\N=C\\c3ccncc3"}, {"compound_id": 3230897, "pref_name": "LITHIUM HYPOCHLORITE", "inchikey": "LWXVCCOAQYNXNX-UHFFFAOYSA-N", "inchi": "InChI=1/ClO.Li/c1-2;/q-1;+1", "smiles": "[Li+].[O-]Cl"}, {"compound_id": 3457829, "pref_name": "3,4,6,7,8,9-HEXAHYDRO-4-IMINO-3-(3,4-DIMETHOXYBENZYLIDENEAMINO)-5-PHENYL-5H,10H-PYRIMIDO[4,5-B]QUINOLINE", "inchikey": "KWBWMLRSUAXDAF-YDTOFZDLSA-N", "inchi": "InChI=1S/C26H27N5O2/c1-32-21-13-12-17(14-22(21)33-2)15-29-31-16-28-26-24(25(31)27)23(18-8-4-3-5-9-18)19-10-6-7-11-20(19)30-26/h3-5,8-9,12-16,23,27,30H,6-7,10-11H2,1-2H3/b27-25?,29-15+", "smiles": "COc1ccc(\\C=N\\N2C=NC3=C(C(C4=C(CCCC4)N3)c5ccccc5)C2=N)cc1OC"}, {"compound_id": 3236849, "pref_name": "1-HEXENE, 3,5,5-TRIMETHYL-", "inchikey": "JTXUVHFRSRTSAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18/c1-6-8(2)7-9(3,4)5/h6,8H,1,7H2,2-5H3", "smiles": "CC(CC(C)(C)C)C=C"}, {"compound_id": 3201257, "pref_name": "RUTHENIUM(III) CHLORIDE TRIHYDRATE", "inchikey": "ZTWIEIFKPFJRLV-UHFFFAOYSA-K", "inchi": "InChI=1S/3ClH.3H2O.Ru/h3*1H;3*1H2;/q;;;;;;+3/p-3", "smiles": "O.O.O.Cl[Ru](Cl)Cl"}, {"compound_id": 3202017, "pref_name": "ARISTOLOCHIC ACID-D", "inchikey": "PADIFGYTAXNCRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)", "smiles": "COC1=CC(O)=CC2=C3C4=C(OCO4)C=C(C(O)=O)C3=C(C=C12)[N+]([O-])=O"}, {"compound_id": 3451862, "pref_name": "3-CHLORO-1-{2-[4-(CHLOROACETYL)PIPERAZIN-1-YL]ETHYL}-4-(4-METHOXYPHENYL)AZETIDIN-2-ONE", "inchikey": "XBNLYUYJVIJYAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23Cl2N3O3/c1-26-14-4-2-13(3-5-14)17-16(20)18(25)23(17)11-8-21-6-9-22(10-7-21)15(24)12-19/h2-5,16-17H,6-12H2,1H3", "smiles": "COc1ccc(cc1)C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl"}, {"compound_id": 3123032, "pref_name": "CAMSIRUBICIN", "inchikey": "GNCWGPLZJLZZPI-KUIJCEFOSA-N", "inchi": "InChI=1S/C27H32N2O9/c1-11-23(31)14(28)8-17(37-11)38-16-10-27(35,6-7-30)9-13-19(16)26(34)20-21(25(13)33)24(32)12-4-3-5-15(36-2)18(12)22(20)29/h3-5,11,14,16-17,23,29-31,33-35H,6-10,28H2,1-2H3/t11-,14-,16-,17-,23+,27-/m0/s1", "smiles": "COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(CCO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1"}, {"compound_id": 3444604, "pref_name": "4-[5-(4-TRICHLOROMETHYL-PHENYLAMINO)-[1,3,4]THIADIAZOL-2-YLSULFANYL]-BENZENESULFONAMIDE", "inchikey": "VYLKMQVOJZTMQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl3N4O2S3/c16-15(17,18)9-1-3-10(4-2-9)20-13-21-22-14(26-13)25-11-5-7-12(8-6-11)27(19,23)24/h1-8H,(H,20,21)(H2,19,23,24)", "smiles": "NS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(cc3)C(Cl)(Cl)Cl)s2)cc1"}, {"compound_id": 2322040, "pref_name": "ETAFEDRINE HYDROCHLORIDE", "inchikey": "WRONACHIHQGZSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO.ClH/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11;/h5-10,12,14H,4H2,1-3H3;1H", "smiles": "CCN(C)C(C)C(O)c1ccccc1.Cl"}, {"compound_id": 3230038, "pref_name": "DI(OCTADECADIENYL) HYDROGEN PHOSPHATE", "inchikey": "IUWXMOOQMNUZCD-UHFFFAOYSA-N", "inchi": "InChI=1/C36H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-36H,3-28H2,1-2H3,(H,37,38)", "smiles": "O=P(O)(OC=CC=CCCCCCCCCCCCCCC)OC=CC=CCCCCCCCCCCCCCC"}, {"compound_id": 3212815, "pref_name": "O,O-DIMETHYL THIOPHOSPHORAMIDATE", "inchikey": "NKYPKIVMIGIWOB-UHFFFAOYSA-N", "inchi": "InChI=1/C2H8NO2PS/c1-4-6(3,7)5-2/h1-2H3,(H2,3,7)", "smiles": "S=P(OC)(OC)N"}, {"compound_id": 3436254, "pref_name": "4-(3-DIETHYLAMINO-PHENOXYMETHYL)-BENZO[H]COUMARIN", "inchikey": "BDVSDPSLCVKSJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23NO3/c1-3-25(4-2)19-9-7-10-20(15-19)27-16-18-14-23(26)28-24-21-11-6-5-8-17(21)12-13-22(18)24/h5-15H,3-4,16H2,1-2H3", "smiles": "CCN(CC)c1cccc(OCC2=CC(=O)Oc3c2ccc4ccccc34)c1"}, {"compound_id": 3454545, "pref_name": "(S)-N-(3-METHOXY-4-(PENT-2-YNYLOXY)PHENETHYL)-2-(METHYLSULFONAMIDO)-4-(METHYLTHIO)BUTANAMIDE", "inchikey": "OCSNZRRQYGTMPG-KRWDZBQOSA-N", "inchi": "InChI=1S/C20H30N2O5S2/c1-5-6-7-13-27-18-9-8-16(15-19(18)26-2)10-12-21-20(23)17(11-14-28-3)22-29(4,24)25/h8-9,15,17,22H,5,10-14H2,1-4H3,(H,21,23)/t17-/m0/s1", "smiles": "CCC#CCOc1ccc(CCNC(=O)[C@H](CCSC)NS(=O)(=O)C)cc1OC"}, {"compound_id": 3244206, "pref_name": "1-(CHLOROMETHYL)-2-(TRIFLUOROMETHYL)BENZENE", "inchikey": "BBXDMCQDLOCXRA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6ClF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2", "smiles": "FC(F)(F)C=1C=CC=CC1CCl"}, {"compound_id": 3203458, "pref_name": "CYCLOPENTYL ACETATE", "inchikey": "YFPCLQKFNXUAAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-6(8)9-7-4-2-3-5-7/h7H,2-5H2,1H3", "smiles": "CC(=O)OC1CCCC1"}, {"compound_id": 3246146, "pref_name": "[D-ASP3,DHA7]MC-HTYR", "inchikey": "HNBGKQBQBJXYNW-MRZPJGPASA-N", "inchi": "InChI=1S/C51H70N10O13/c1-28(25-29(2)41(74-6)26-34-11-8-7-9-12-34)14-20-36-30(3)44(65)60-39(49(70)71)22-23-42(63)55-31(4)45(66)56-32(5)46(67)59-38(21-17-33-15-18-35(62)19-16-33)48(69)61-40(50(72)73)27-43(64)57-37(47(68)58-36)13-10-24-54-51(52)53/h7-9,11-12,14-16,18-20,25,29-30,32,36-41,62H,4,10,13,17,21-24,26-27H2,1-3,5-6H3,(H,55,63)(H,56,66)(H,57,64)(H,58,68)(H,59,67)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-14+,28-25+/t29-,30-,32+,36-,37-,38-,39+,40+,41-/m0/s1", "smiles": "O=C(NC(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 2322247, "pref_name": "TALAMPICILLIN", "inchikey": "SOROUYSPFADXSN-SUWVAFIASA-N", "inchi": "InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21"}, {"compound_id": 3223947, "pref_name": "1-PENTYL-3-(1-NAPHTHOYL) INDOLE", "inchikey": "JDNLPKCAXICMBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3", "smiles": "CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43"}, {"compound_id": 3198585, "pref_name": "IQB-M 81", "inchikey": "RJOUHGWLHPOQSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O/c1-13-8-7-9-14(2)16(13)17-15(19)12-18-10-5-3-4-6-11-18/h7-9H,3-6,10-12H2,1-2H3,(H,17,19)", "smiles": "Cc1cccc(C)c1NC(=O)CN2CCCCCC2"}, {"compound_id": 3227121, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4,8-DIHYDROXY-5-(PHENYLAMINO)-", "inchikey": "BWAIAPNVNORHCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O4/c21-11-6-8-13(23)17-15(11)19(25)18-14(24)9-7-12(16(18)20(17)26)22-10-4-2-1-3-5-10/h1-9,22-24H,21H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(O)ccc(Nc3ccccc3)c1C2=O"}, {"compound_id": 3454084, "pref_name": "N-(3,5-DIMETHYLPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "LBAHOEKRKTVXME-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-4-14-13-8-12-11-6-9(2)5-10(3)7-11/h5-8H,4H2,1-3H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1cc(C)cc(C)c1"}, {"compound_id": 3227502, "pref_name": "DIETHYL TEREPHTHALATE", "inchikey": "ONIHPYYWNBVMID-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-3-15-11(13)9-5-7-10(8-6-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCOC(=O)c1ccc(cc1)C(=O)OCC"}, {"compound_id": 3451333, "pref_name": "N-(4-PYRROL-1-YL)-2-NITRO BENZOYL)BENZOIC ACID HYDRAZIDE", "inchikey": "VOTWPBCMCLCLEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O4/c23-17(13-7-9-14(10-8-13)21-11-3-4-12-21)19-20-18(24)15-5-1-2-6-16(15)22(25)26/h1-12H,(H,19,23)(H,20,24)", "smiles": "[O-][N+](=O)c1ccccc1C(=O)NNC(=O)c2ccc(cc2)n3cccc3"}, {"compound_id": 3195825, "pref_name": "2-AMINOBENZOTHIAZOLE", "inchikey": "UHGULLIUJBCTEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)", "smiles": "C1=CC=C2C(=C1)N=C(S2)N"}, {"compound_id": 2318825, "pref_name": "EPRODISATE DISODIUM", "inchikey": "DKGJFKPIUSHDIT-UHFFFAOYSA-L", "inchi": "InChI=1S/C3H8O6S2.2Na/c4-10(5,6)2-1-3-11(7,8)9;;/h1-3H2,(H,4,5,6)(H,7,8,9);;/q;2*+1/p-2", "smiles": "O=S(=O)([O-])CCCS(=O)(=O)[O-].[Na+].[Na+]"}, {"compound_id": 2320220, "pref_name": "BECLAMIDE", "inchikey": "JPYQFYIEOUVJDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)", "smiles": "O=C(CCCl)NCc1ccccc1"}, {"compound_id": 3254025, "pref_name": "1-BENZYLCYCLOHEPTAN-1-OL", "inchikey": "RTRTUCOUELDWEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c15-14(10-6-1-2-7-11-14)12-13-8-4-3-5-9-13/h3-5,8-9,15H,1-2,6-7,10-12H2", "smiles": "OC1(Cc2ccccc2)CCCCCC1"}, {"compound_id": 3208063, "pref_name": "TETRA-O-ALLYLGLUCITOL", "inchikey": "AGKVGPNFLGDWCT-XMTFNYHQSA-N", "inchi": "InChI=1/C18H30O6/c1-5-9-21-14-16(22-10-6-2)18(24-12-8-4)17(15(20)13-19)23-11-7-3/h5-8,15-20H,1-4,9-14H2", "smiles": "OCC(O)C(OCC=C)C(OCC=C)C(OCC=C)COCC=C"}, {"compound_id": 3457810, "pref_name": "2-(3-HYDROXYBENZYLIDENE)-N-(4-METHYLPHENYL)HYDRAZINE CARBOXAMIDE", "inchikey": "YZEGFQWPQKVYJR-MHWRWJLKSA-N", "inchi": "InChI=1S/C15H15N3O2/c1-11-5-7-13(8-6-11)17-15(20)18-16-10-12-3-2-4-14(19)9-12/h2-10,19H,1H3,(H2,17,18,20)/b16-10+", "smiles": "Cc1ccc(NC(=O)N\\N=C\\c2cccc(O)c2)cc1"}, {"compound_id": 3222575, "pref_name": "4-(ISOPROPYL)-1-METHYLCYCLOHEX-3-EN-1-OL", "inchikey": "XJWZDXFFNOMMTD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,8,11H,5-7H2,1-3H3", "smiles": "OC1(C)CC=C(CC1)C(C)C"}, {"compound_id": 3456877, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-FLUOROBENZOIC ACID", "inchikey": "OHDXBNAFHWENIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11FN2O5/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2cccc(F)c2C(=O)O)n1"}, {"compound_id": 3451456, "pref_name": "1-(5-(5-METHYLTHIOPHEN-2-YL)-4H-1,2,4-TRIAZOL-3-YL)ADAMENTANOL", "inchikey": "LFOBEAWQJHVVJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3OS/c1-9-2-14(22-8-9)15-18-16(20-19-15)17(21)12-4-10-3-11(6-12)7-13(17)5-10/h2,8,10-13,21H,3-7H2,1H3,(H,18,19,20)", "smiles": "Cc1csc(c1)c2nnc([nH]2)C3(O)C4CC5CC(CC3C5)C4"}, {"compound_id": 2122932, "pref_name": "ALPELISIB", "inchikey": "STUWGJZDJHPWGZ-LBPRGKRZSA-N", "inchi": "InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1", "smiles": "Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1"}, {"compound_id": 3235512, "pref_name": "(1S)-(-)-CAMPHOR", "inchikey": "DSSYKIVIOFKYAU-OIBJUYFYSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1", "smiles": "CC1(C)[C@H]2CC[C@]1(C)C(=O)C2"}, {"compound_id": 3236442, "pref_name": "WALLEMINONE", "inchikey": "NGQXJSTYWWTPOG-VGYDOTAVSA-N", "inchi": "InChI=1S/C15H24O3/c1-8-5-13(17)14(18)9(2)12(16)6-11-10(8)7-15(11,3)4/h9-11,13-14,17-18H,1,5-7H2,2-4H3/t9-,10+,11-,13-,14+/m1/s1", "smiles": "C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O"}, {"compound_id": 3220099, "pref_name": "DIBUTYL(SULFANYL)AMINE", "inchikey": "WVGQYNKWWPBXTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NS/c1-3-5-7-9(10)8-6-4-2/h10H,3-8H2,1-2H3", "smiles": "CCCCN(CCCC)S"}, {"compound_id": 3217104, "pref_name": "COENZYME F420", "inchikey": "JBHRXBDAMISTKL-XEIRVHEVSA-N", "inchi": "InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,15-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,15?,16-,17+,19?,20?,23?/m0/s1", "smiles": "C[C@H](O[P](O)(=O)OCC(O)C(O)C(O)CN1C2=C(C=C3C=CC(=O)C=C13)C(=O)NC(=O)N2)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O"}, {"compound_id": 3209248, "pref_name": "1-BROMO-2-CHLOROPROPANE", "inchikey": "YMHXXJJTAGKFBA-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6BrCl/c1-3(5)2-4/h3H,2H2,1H3", "smiles": "ClC(C)CBr"}, {"compound_id": 3445860, "pref_name": "1-(2-FLUOROPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)THIOUREA", "inchikey": "CRFBEZYHUISVDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12FN3S2/c19-13-7-3-4-8-14(13)20-17(23)22-18-21-16-12-6-2-1-5-11(12)9-10-15(16)24-18/h1-10H,(H2,20,21,22,23)", "smiles": "Fc1ccccc1NC(=S)Nc2nc3c(ccc4ccccc34)s2"}, {"compound_id": 3215439, "pref_name": "PIREPOLOL", "inchikey": "QEFHYNMESSQRCI-FCDQGJHFSA-N", "inchi": "InChI=1S/C21H32N4O5/c1-4-5-12-29-17-6-8-18(9-7-17)30-15-16(26)14-22-10-11-23-19-13-20(27)25(3)21(28)24(19)2/h6-9,16,22,26H,4-5,10-15H2,1-3H3/b23-19+", "smiles": "CCCCOc1ccc(OCC(O)CNCCNC2=CC(=O)N(C)C(=O)N2C)cc1"}, {"compound_id": 3197741, "pref_name": "(4-METHYLPHENYL) 2-PYRIDYL KETONE", "inchikey": "BHDAKOZHMSQCFH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11NO/c1-10-5-7-11(8-6-10)13(15)12-4-2-3-9-14-12/h2-9H,1H3", "smiles": "O=C(C1=NC=CC=C1)C2=CC=C(C=C2)C"}, {"compound_id": 3457017, "pref_name": "O,O'-DIMETHYL ALPHA-(2-FLUOROPHENOXYACETOXY)-ALPHA-(FURAN-2-YL)-METHYLPHOSPHONATE", "inchikey": "MMAVYRAHAAELSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16FO7P/c1-19-24(18,20-2)15(13-8-5-9-21-13)23-14(17)10-22-12-7-4-3-6-11(12)16/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccccc1F)c2occc2"}, {"compound_id": 3433813, "pref_name": "8-(4-FLUOROPHENYL)-3-(METHYLTHIO)-1-PHENYL-1H-PYRAZOLO[3,4-D][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-4(8H)-ONE", "inchikey": "VGTICHWDWMWXKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13FN6OS/c1-28-17-15-16(25(23-17)14-5-3-2-4-6-14)22-19-24(11-21-26(19)18(15)27)13-9-7-12(20)8-10-13/h2-11H,1H3", "smiles": "CSc1nn(c2ccccc2)c3N=C4N(C=NN4C(=O)c13)c5ccc(F)cc5"}, {"compound_id": 3427960, "pref_name": "(2R,3R,4S,5R)-2-(4-CHLORO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLTETRAHYDROFURAN-3,4-DIOL ", "inchikey": "IAEZIXRNFMNQOS-TZQXKBMNSA-N", "inchi": "InChI=1S/C11H11ClIN3O3/c1-4-7(17)8(18)11(19-4)16-2-5(13)6-9(12)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3/t4-,7-,8-,11-/m1/s1", "smiles": "C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(Cl)ncnc23"}, {"compound_id": 3451071, "pref_name": "N-(3,4-DIMETHOXYBENZYL)DODECANAMIDE", "inchikey": "LMBRICIUSBTZFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35NO3/c1-4-5-6-7-8-9-10-11-12-13-21(23)22-17-18-14-15-19(24-2)20(16-18)25-3/h14-16H,4-13,17H2,1-3H3,(H,22,23)", "smiles": "CCCCCCCCCCCC(=O)NCc1ccc(OC)c(OC)c1"}, {"compound_id": 2123904, "pref_name": "ESTRONE", "inchikey": "DNXHEGUUPJUMQT-CBZIJGRNSA-N", "inchi": "InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O"}, {"compound_id": 2320451, "pref_name": "CEFSULODIN", "inchikey": "SYLKGLMBLAAGSC-QLVMHMETSA-N", "inchi": "InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1", "smiles": "NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)cc1"}, {"compound_id": 3453900, "pref_name": "1-(4-CHLOROBENZYL)-2-PHENYL-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "COGQMVFTYVICRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2/c17-15-8-6-13(7-9-15)12-19-11-10-18-16(19)14-4-2-1-3-5-14/h1-9H,10-12H2", "smiles": "Clc1ccc(CN2CCN=C2c3ccccc3)cc1"}, {"compound_id": 3201964, "pref_name": "METHAMIDOPHOS", "inchikey": "NNKVPIKMPCQWCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)", "smiles": "COP(N)(=O)SC"}, {"compound_id": 3454538, "pref_name": "PHYLLOSTICTINE B", "inchikey": "RQRYYNCRMSFECR-VKKPVAOGSA-N", "inchi": "InChI=1S/C15H23NO5/c1-4-16-13(19)11-9-8-21-15(20-3,12(9)18)10(17)6-5-7-14(11,16)2/h10,12,17-18H,4-8H2,1-3H3/b11-9-/t10-,12-,14+,15-/m0/s1", "smiles": "CCN1C(=O)\\C\\2=C\\3/CO[C@@](OC)([C@@H](O)CCC[C@@]12C)[C@H]3O"}, {"compound_id": 3251861, "pref_name": "TERT-BUTYL (4-BROMO-2-CYANO-1H-PYRROL-1-YL)CARBAMATE", "inchikey": "SIUZUFSQLYFQRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12BrN3O2/c1-10(2,3)16-9(15)13-14-6-7(11)4-8(14)5-12/h4,6H,1-3H3,(H,13,15)", "smiles": "CC(C)(C)OC(=O)Nn1cc(Br)cc1C#N"}, {"compound_id": 3454808, "pref_name": "1-(3-FLUORO-1-METHOXY-5,5-DIMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)ETHANONE", "inchikey": "DPOFFLKMVUEQDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19FO2/c1-9(17)13-12(16)8-11-10(14(13)18-4)6-5-7-15(11,2)3/h8H,5-7H2,1-4H3", "smiles": "COc1c2CCCC(C)(C)c2cc(F)c1C(=O)C"}, {"compound_id": 3436049, "pref_name": "9,9'-(1,4-PHENYLENE)BIS(2,2,7,7-TETRAMETHYL-3,4,5,6,7,9-HEXAHYDRO-1H-XANTHENE-1,8(2H)-DIONE)", "inchikey": "PNXFJTCYXBXBPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H46O6/c1-37(2)17-13-23-29(33(37)41)27(30-24(45-23)14-18-38(3,4)34(30)42)21-9-11-22(12-10-21)28-31-25(15-19-39(5,6)35(31)43)46-26-16-20-40(7,8)36(44)32(26)28/h9-12,27-28H,13-20H2,1-8H3", "smiles": "CC1(C)CCC2=C(C(C3=C(CCC(C)(C)C3=O)O2)c4ccc(cc4)C5C6=C(CCC(C)(C)C6=O)OC7=C5C(=O)C(C)(C)CC7)C1=O"}, {"compound_id": 3255333, "pref_name": "NICOPHOLINE [INN:DCF]", "inchikey": "QLPQPTXSAXQCMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2/c13-10(9-2-1-3-11-8-9)12-4-6-14-7-5-12/h1-3,8H,4-7H2", "smiles": "c1cc(cnc1)C(=O)N2CCOCC2"}, {"compound_id": 3261694, "pref_name": "2-(1,1'-BIPHENYL)-4-YL-5-(2-NAPHTHYL)-1,3,4-OXADIAZOLE", "inchikey": "AASNQZPKNMLTHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2O/c1-2-6-17(7-3-1)19-10-13-20(14-11-19)23-25-26-24(27-23)22-15-12-18-8-4-5-9-21(18)16-22/h1-16H", "smiles": "o1c(nnc1c1ccc2ccccc2c1)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3234113, "pref_name": "2-MERCAPTO-N-METHYLBENZAMIDE", "inchikey": "VIFOAZNEQRHREM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NOS/c1-9-8(10)6-4-2-3-5-7(6)11/h2-5,11H,1H3,(H,9,10)", "smiles": "CNC(=O)C1=CC=CC=C1S"}, {"compound_id": 3195864, "pref_name": "N-(2-ETHYLHEXYL)-1-[[2-METHYL-4-[(4-METHYLPHENYL)AZO]PHENYL]AZO]NAPHTHALEN-2-AMINE", "inchikey": "VPHFOJAMECRLDV-UHFFFAOYSA-N", "inchi": "InChI=1/C32H37N5/c1-5-7-10-25(6-2)22-33-31-19-15-26-11-8-9-12-29(26)32(31)37-36-30-20-18-28(21-24(30)4)35-34-27-16-13-23(3)14-17-27/h8-9,11-21,25,33H,5-7,10,22H2,1-4H3", "smiles": "N(=NC1=CC=C(N=NC2=C(C=CC=3C=CC=CC32)NCC(CC)CCCC)C(=C1)C)C4=CC=C(C=C4)C"}, {"compound_id": 3426633, "pref_name": "2-METHOXY-5-(4-(3,4,5-TRIMETHOXYPHENYL)BUTYL)PHENOL ", "inchikey": "LJJCASYVBZTJCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O5/c1-22-17-10-9-14(11-16(17)21)7-5-6-8-15-12-18(23-2)20(25-4)19(13-15)24-3/h9-13,21H,5-8H2,1-4H3", "smiles": "COc1ccc(CCCCc2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3202501, "pref_name": "S-(2-CARBOXYETHYL)CYSTEINE", "inchikey": "FBPINGSGHKXIQA-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H11NO4S/c7-4(6(10)11)3-12-2-1-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1", "smiles": "NC(CSCCC(=O)O)C(=O)O"}, {"compound_id": 3201514, "pref_name": "BORNAPRINE", "inchikey": "BDNMABJZSXTKAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3", "smiles": "CCN(CC)CCCOC(=O)C1(CC2CCC1C2)c1ccccc1"}, {"compound_id": 3448699, "pref_name": "(E)-5,6-DIMETHYL-1-(4-METHYLBENZYL)-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "ISLAFFNREMNDTQ-FSJBWODESA-N", "inchi": "InChI=1S/C22H20N4O3/c1-14-4-6-17(7-5-14)13-25-20-11-16(3)15(2)10-19(20)24-22(25)23-12-18-8-9-21(29-18)26(27)28/h4-12H,13H2,1-3H3/b23-12+", "smiles": "Cc1ccc(Cn2c(\\N=C\\c3oc(cc3)[N+](=O)[O-])nc4cc(C)c(C)cc24)cc1"}, {"compound_id": 3197052, "pref_name": "2-(TETRADECYLOXY)ETHANOL", "inchikey": "QHERURXKGFABNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17/h17H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCOCCO"}, {"compound_id": 3438228, "pref_name": "1,6-DI(FURANE-2-YL)-3,4-DIPHENYLHEXA-1,5-DIENE-3,4-DIOL", "inchikey": "WDLVMLUQMVNFKD-YTEMWHBBSA-N", "inchi": "InChI=1S/C26H22O4/c27-25(21-9-3-1-4-10-21,17-15-23-13-7-19-29-23)26(28,22-11-5-2-6-12-22)18-16-24-14-8-20-30-24/h1-20,27-28H/b17-15+,18-16+", "smiles": "OC(\\C=C\\c1occc1)(c2ccccc2)C(O)(\\C=C\\c3occc3)c4ccccc4"}, {"compound_id": 3446360, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(3''-CHLORO)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "IZQXUWNXUUJNQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19ClN2/c28-21-14-9-15-22(18-21)30-26(20-12-5-2-6-13-20)27(30)23-16-7-8-17-24(23)29-25(27)19-10-3-1-4-11-19/h1-18,26H", "smiles": "Clc1cccc(c1)N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3459262, "pref_name": "(5Z)-2-(BENZODTHIAZOL-2-YLIMINO)-5-((5-NITROFURAN-2-YL)METHYLENE)THIAZOLIDIN-4-ONE", "inchikey": "HPSCMZJFRAONLM-XFFZJAGNSA-N", "inchi": "InChI=1S/C15H8N4O4S2/c20-13-11(7-8-5-6-12(23-8)19(21)22)25-15(17-13)18-14-16-9-3-1-2-4-10(9)24-14/h1-7H,(H,16,17,18,20)/b11-7-", "smiles": "[O-][N+](=O)c1oc(\\C=C\\2/S\\C(=N\\c3nc4ccccc4s3)\\NC2=O)cc1"}, {"compound_id": 3436053, "pref_name": "4-((4-(7-CHLOROQUINOLIN-4-YLAMINO)-2-HYDROXYPHENYL)METHYLAMINO)PHENOL", "inchikey": "IGEJSWZDZQLNLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClN3O2/c23-15-2-8-19-20(9-10-24-21(19)11-15)26-17-3-1-14(22(28)12-17)13-25-16-4-6-18(27)7-5-16/h1-12,25,27-28H,13H2,(H,24,26)", "smiles": "Oc1ccc(NCc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2O)cc1"}, {"compound_id": 3225738, "pref_name": "2-NAPHTHALENOL, 8-AMINO-", "inchikey": "KVHHMYZBFBSVDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c11-10-3-1-2-7-4-5-8(12)6-9(7)10/h1-6,12H,11H2", "smiles": "Nc1c2cc(O)ccc2ccc1"}, {"compound_id": 3432027, "pref_name": "SID14720888 ", "inchikey": "ONWKZPCNAKPGTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12F3N3OS/c1-8(2,3)4-5(16)13-7-15-14-6(17-7)9(10,11)12/h4H2,1-3H3,(H,13,15,16)", "smiles": "CC(C)(C)CC(=O)Nc1nnc(s1)C(F)(F)F"}, {"compound_id": 3245573, "pref_name": "METHYL 3,3-DIMETHYL-2-OXOBUTYRATE", "inchikey": "NRXFOYAHMBPJEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-7(2,3)5(8)6(9)10-4/h1-4H3", "smiles": "COC(=O)C(=O)C(C)(C)C"}, {"compound_id": 3203557, "pref_name": "TETRABUTYL ETHYLIDENEBISPHENOL", "inchikey": "DXCHWXWXYPEZKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H46O2/c1-18(21-14-19(27(2,3)4)16-23(25(21)31)29(8,9)10)22-15-20(28(5,6)7)17-24(26(22)32)30(11,12)13/h14-18,31-32H,1-13H3", "smiles": "CC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)c1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3225323, "pref_name": "P-CHLOROBENZYL ACETATE", "inchikey": "MAGQINDMZBNWLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c1-7(11)12-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3", "smiles": "CC(=O)OCc1ccc(Cl)cc1"}, {"compound_id": 2125092, "pref_name": "PSEUDOEPHEDRINE HYDROCHLORIDE", "inchikey": "BALXUFOVQVENIU-KXNXZCPBSA-N", "inchi": "InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m0./s1", "smiles": "CN[C@@H](C)[C@@H](O)c1ccccc1.Cl"}, {"compound_id": 3434589, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL BUTYRATE", "inchikey": "QIUTZVPKMKJUCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO4/c1-4-5-17(24)26-19-18(16-12-13(2)6-7-14(16)3)20(25)22-21(19)10-8-15(23)9-11-21/h6-7,12H,4-5,8-11H2,1-3H3,(H,22,25)", "smiles": "CCCC(=O)OC1=C(C(=O)NC12CCC(=O)CC2)c3cc(C)ccc3C"}, {"compound_id": 3255487, "pref_name": "CYPRIPEDIN", "inchikey": "BMYGDZTYQFCHKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3", "smiles": "COC1=CC(=O)C2=C(C=CC3=C2C=CC(O)=C3OC)C1=O"}, {"compound_id": 3241712, "pref_name": "ETHYBENZTROPINE", "inchikey": "PHTMLLGDZBZXMW-WOJBJXKFSA-N", "inchi": "InChI=1S/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3/t19-,20-/m1/s1", "smiles": "CCN1[C@@H]2CC[C@@H]1CC(C2)OC(c1ccccc1)c1ccccc1"}, {"compound_id": 3249973, "pref_name": "GUANYLYL-(3'<U+2192>5')-GUANOSINE", "inchikey": "MNXLMHSUERRXOE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H25N10O12P/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-10(33)9(32)6(41-17)2-39-43(37,38)42-12-5(1-31)40-18(11(12)34)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H3,21,25,27,35)(H3,22,26,28,36)", "smiles": "O=C1NC(=NC2=C1N=CN2C3OC(COP(=O)(O)OC4C(O)C(OC4CO)N5C=NC=6C(=O)NC(=NC65)N)C(O)C3O)N"}, {"compound_id": 3429961, "pref_name": "ETHYL 5-AMINO-2-METHYL-4-PHENYL-7,8,9,10-TETRAHYDRO-6H-CYCLOHEPTA[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "FCQISBLBMGHMJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O2/c1-3-28-23(27)18-14(2)25-22-20(19(18)15-10-6-4-7-11-15)21(24)16-12-8-5-9-13-17(16)26-22/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3,(H2,24,25,26)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCCc3c(N)c2c1c4ccccc4"}, {"compound_id": 3446562, "pref_name": "3-CHLORO-N-(3-METHOXY-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "VPAHINIMIAFMMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClF6N4O5/c1-30-11-6(14(19,20)21)3-8(24(26)27)9(10(11)25(28)29)23-12-7(15)2-5(4-22-12)13(16,17)18/h2-4H,1H3,(H,22,23)", "smiles": "COc1c(c(Nc2ncc(cc2Cl)C(F)(F)F)c(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3250122, "pref_name": "C18, 10 EO CARBOXYMETHYLATED ACID", "inchikey": "XCUXACGXEJFPRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H76O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-41-19-20-42-21-22-43-23-24-44-25-26-45-27-28-46-29-30-47-31-32-48-33-34-49-35-36-50-37-38(39)40/h2-37H2,1H3,(H,39,40)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2125233, "pref_name": "SIBUTRAMINE HYDROCHLORIDE", "inchikey": "KFNNPQDSPLWLCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26ClN.ClH.H2O/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;;/h6-9,13,16H,5,10-12H2,1-4H3;1H;1H2", "smiles": "CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl.O"}, {"compound_id": 3203878, "pref_name": "TNEF [TRINITROETHYL FORMAL]", "inchikey": "KAQKSOOCNAKEDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N6O14/c12-6(13)4(7(14)15,8(16)17)1-24-3-25-2-5(9(18)19,10(20)21)11(22)23/h1-3H2", "smiles": "[O-][N+](=O)C(COCOCC([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3234085, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-(4-METHOXYPHENYL)-4-OXOCHROMEN-7-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "KDULJPKZESDTFK-QAKXDBDYSA-N", "inchi": "InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)15-9-14(23)13-7-6-12(8-16(13)31-15)30-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22?/m0/s1", "smiles": "COc1ccc(cc1)c1cc(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3238759, "pref_name": "A-CHLORODEOXYBENZOIN", "inchikey": "RXDYOLRABMJTEF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11ClO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13H", "smiles": "O=C(C=1C=CC=CC1)C(Cl)C=2C=CC=CC2"}, {"compound_id": 3452543, "pref_name": "1,4-BIS-(5-CHLORO-8-QUINOLYLOXYMETHYL)BENZENE", "inchikey": "VTJRPZZSQUZXDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18Cl2N2O2/c27-21-9-11-23(25-19(21)3-1-13-29-25)31-15-17-5-7-18(8-6-17)16-32-24-12-10-22(28)20-4-2-14-30-26(20)24/h1-14H,15-16H2", "smiles": "Clc1ccc(OCc2ccc(COc3ccc(Cl)c4cccnc34)cc2)c5ncccc15"}, {"compound_id": 3244399, "pref_name": "2,4-DICHLORO-6-NITROANILINE", "inchikey": "IZEZAMILKKYOPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2", "smiles": "Nc1c(cc(Cl)cc1Cl)[N+](=O)[O-]"}, {"compound_id": 2127866, "pref_name": "PLEVITREXED", "inchikey": "IEJSCSAMMLUINT-NRFANRHFSA-N", "inchi": "InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1", "smiles": "C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)c(F)c1"}, {"compound_id": 3213837, "pref_name": "DIMETHYL 2,6-NAPHTHALENEDICARBOXYLATE", "inchikey": "GYUVMLBYMPKZAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3-8H,1-2H3", "smiles": "COC(=O)c1ccc2cc(ccc2c1)C(=O)OC"}, {"compound_id": 3197237, "pref_name": "2-CHLORO-4-ETHYLPHENOL", "inchikey": "QCEDDUSMBLCRNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-2-6-5-7(9)3-4-8(6)10/h3-5,10H,2H2,1H3", "smiles": "CCc1cc(Cl)ccc1O"}, {"compound_id": 3257379, "pref_name": "ISOBUTYL 2,3-DIHYDRO-2-OXO-1H-IMIDAZOLE-4-CARBOXYLATE", "inchikey": "HMMXWWBZHZHPNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O3/c1-5(2)4-13-7(11)6-3-9-8(12)10-6/h3,5H,4H2,1-2H3,(H2,9,10,12)", "smiles": "CC(C)COC(=O)c1c[nH]c(=O)[nH]1"}, {"compound_id": 3455771, "pref_name": "6-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)PYRIDAZIN-3-OL", "inchikey": "BZPBXAFQGVLSFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4O/c1-6-5-7(2)13(12-6)8-3-4-9(14)11-10-8/h3-5H,1-2H3,(H,11,14)", "smiles": "Cc1cc(C)n(n1)c2ccc(O)nn2"}, {"compound_id": 3206227, "pref_name": "PROSULFOCARB", "inchikey": "NQLVQOSNDJXLKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3", "smiles": "CCCN(CCC)C(=O)SCC1=CC=CC=C1"}, {"compound_id": 3444755, "pref_name": "(13AS)-2,2,2-TRIFLUOROETHYL 9-OXO-7-((TRIMETHYLSILYL)ETHYNYL)-11,12,13,13A-TETRAHYDRO-9H-BENZO[E]IMIDAZO[5,1-C]PYRROLO[1,2-A][1,4]DIAZEPINE-1-CARBOXYLATE", "inchikey": "RRHVEVXCJTVPTQ-KRWDZBQOSA-N", "inchi": "InChI=1S/C22H22F3N3O3Si/c1-32(2,3)10-8-14-6-7-16-15(11-14)20(29)27-9-4-5-17(27)19-18(26-13-28(16)19)21(30)31-12-22(23,24)25/h6-7,11,13,17H,4-5,9,12H2,1-3H3/t17-/m0/s1", "smiles": "C[Si](C)(C)C#Cc1ccc2c(c1)C(=O)N3CCC[C@H]3c4c(ncn24)C(=O)OCC(F)(F)F"}, {"compound_id": 3226142, "pref_name": "1,5-DIMETHYLPYRAZOLE", "inchikey": "LSZQMSSIUQNTDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2/c1-5-3-4-6-7(5)2/h3-4H,1-2H3", "smiles": "Cn1nccc1C"}, {"compound_id": 3197884, "pref_name": "BENZENE, DODECYLNITRO-", "inchikey": "QWLHSHGYLNXYPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19(20)21/h12-13,15-16H,2-11,14H2,1H3", "smiles": "CCCCCCCCCCCCc1ccccc1[N+](=O)[O-]"}, {"compound_id": 3446200, "pref_name": "9-(1-METHYL-2-PHENYL-ETHOXYMETHYL)-7,8,10,11-TETRAHYDRO-7,11-DIAZA-9-PHOSPHA-CYCLOOCTA[DE]NAPHTHALENE 9-SULFIDE", "inchikey": "APAHGZPUEORBFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N2OPS/c1-17(13-18-7-3-2-4-8-18)25-16-26(27)14-23-20-11-5-9-19-10-6-12-21(22(19)20)24-15-26/h2-12,17,23-24H,13-16H2,1H3", "smiles": "CC(Cc1ccccc1)OCP2(=S)CNc3cccc4cccc(NC2)c34"}, {"compound_id": 3223952, "pref_name": "BENZENAMINE, 4,4'-[(2,6-DICHLOROPHENYL)METHYLENE]BIS[2,6-DIMETHYL-", "inchikey": "KCPYHDABININKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24Cl2N2/c1-12-8-16(9-13(2)22(12)26)20(21-18(24)6-5-7-19(21)25)17-10-14(3)23(27)15(4)11-17/h5-11,20H,26-27H2,1-4H3", "smiles": "Cc1cc(cc(C)c1N)C(c1cc(C)c(N)c(C)c1)c1c(Cl)cccc1Cl"}, {"compound_id": 3195435, "pref_name": "(E)-3-P-ANISOYL-3-BROMOACRYLIC ACID", "inchikey": "UPZFHUODAYGHDZ-RMKNXTFCSA-N", "inchi": "InChI=1S/C11H9BrO4/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-6H,1H3,(H,13,14)/b9-6+", "smiles": "COc1ccc(cc1)C(=O)C(Br)=C/C(O)=O"}, {"compound_id": 3248280, "pref_name": "ETHANOL, 2-((4-METHOXY-2-NITROPHENYL)AMINO)-", "inchikey": "WCBLXRCPLCDWCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O4/c1-15-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2-3,6,10,12H,4-5H2,1H3", "smiles": "COc1ccc(NCCO)c(c1)[N+]([O-])=O"}, {"compound_id": 3440369, "pref_name": "1-(2-CHLORO-4-ETHANESULFONYL-3-ETHOXY-PHENYL)-BUTANE-1,2,3-TRIONE-2-OXIME", "inchikey": "ZWSIDOGGGXAWLO-VBKFSLOCSA-N", "inchi": "InChI=1S/C14H16ClNO6S/c1-4-22-14-10(23(20,21)5-2)7-6-9(11(14)15)13(18)12(16-19)8(3)17/h6-7,19H,4-5H2,1-3H3/b16-12-", "smiles": "CCOc1c(Cl)c(ccc1S(=O)(=O)CC)C(=O)\\C(=N/O)\\C(=O)C"}, {"compound_id": 3217699, "pref_name": "TETRAMETHYL ORTHOSILICATE", "inchikey": "LFQCEHFDDXELDD-UHFFFAOYSA-N", "inchi": "InChI=1/C4H12O4Si/c1-5-9(6-2,7-3)8-4/h1-4H3", "smiles": "O(C)[Si](OC)(OC)OC"}, {"compound_id": 3218242, "pref_name": "2-(2-BUTOXYETHOXY)PROPANOL", "inchikey": "XGSQEQCOQAAOHE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O3/c1-3-4-5-11-6-7-12-9(2)8-10/h9-10H,3-8H2,1-2H3", "smiles": "OCC(OCCOCCCC)C"}, {"compound_id": 3459549, "pref_name": "N,N',N''-(2,2',2''-NITRILOTRIS(ETHANE-2,1-DIYL)TRIS(1-BUTYL-3-HYDROXY-4-OXO-1,4-DIHYDRO-PYRIDINE-2-CARBOXAMIDE)", "inchikey": "KJYCAFQRQRDQIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H51N7O9/c1-4-7-16-41-19-10-25(44)31(47)28(41)34(50)37-13-22-40(23-14-38-35(51)29-32(48)26(45)11-20-42(29)17-8-5-2)24-15-39-36(52)30-33(49)27(46)12-21-43(30)18-9-6-3/h10-12,19-21,47-49H,4-9,13-18,22-24H2,1-3H3,(H,37,50)(H,38,51)(H,39,52)", "smiles": "CCCCN1C=CC(=O)C(=C1C(=O)NCCN(CCNC(=O)C2=C(O)C(=O)C=CN2CCCC)CCNC(=O)C3=C(O)C(=O)C=CN3CCCC)O"}, {"compound_id": 3229966, "pref_name": "PENTADECYLBENZENESULPHONIC ACID", "inchikey": "MBDQFQLDCSXTMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(19-20)25(22,23)24/h15,17-19H,2-14,16H2,1H3,(H,22,23,24)", "smiles": "CCCCCCCCCCCCCCCc1cccc(c1)[S](O)(=O)=O"}, {"compound_id": 3219966, "pref_name": "3,3-DIMETHYLBUTANE-1,2,4-TRIOL", "inchikey": "SJTKQIPAACOOGS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O3/c1-6(2,4-8)5(9)3-7/h5,7-9H,3-4H2,1-2H3", "smiles": "OCC(O)C(C)(C)CO"}, {"compound_id": 3442259, "pref_name": "1-ETHYL-2,4,5-TRIOXOIMIDAZOLIDINE", "inchikey": "VIGJKMRHILAFFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O3/c1-2-7-4(9)3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)", "smiles": "CCN1C(=O)NC(=O)C1=O"}, {"compound_id": 3225142, "pref_name": "HEXANEDIAMINE, N,N'-DIPHENYL- (9CI)", "inchikey": "QZLPDBKEVWFQNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O2/c21-17(19-15-9-3-1-4-10-15)13-7-8-14-18(22)20-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,19,21)(H,20,22)", "smiles": "O=C(CCCCC(=O)Nc1ccccc1)Nc1ccccc1"}, {"compound_id": 3209036, "pref_name": "CYCLOHEXANONE, 2-PENTYL-", "inchikey": "UXJMXERXJQAWSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-2-3-4-7-10-8-5-6-9-11(10)12/h10H,2-9H2,1H3", "smiles": "C(C1C(=O)CCCC1)CCCC"}, {"compound_id": 3251353, "pref_name": "2-METHYLNORHARMAN IODIDE", "inchikey": "MARQLFJLMKVMKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12N2.HI/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14;/h2-8,10,13H,1H3;1H", "smiles": "[I-].CN1C=CC2C([NH2+]C3=C2C=CC=C3)=C1"}, {"compound_id": 3259230, "pref_name": "1-PIPERIDINECARBOXYLIC ACID, 2-(2-HYDROXYETHYL)-, 2-METHYLPROPYL ESTER", "inchikey": "GAJBLKYYDVECGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO3/c1-10(2)9-16-12(15)13-7-4-3-5-11(13)6-8-14/h10-11,14H,3-9H2,1-2H3", "smiles": "O=C(OCC(C)C)N1C(CCO)CCCC1"}, {"compound_id": 2124762, "pref_name": "NETILMICIN SULFATE", "inchikey": "AGFWIZQEWFGATK-UNZHCMSXSA-N", "inchi": "InChI=1S/2C21H41N5O7.5H2O4S/c2*1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;5*1-5(2,3)4/h2*5,11-20,25-29H,4,6-9,22-24H2,1-3H3;5*(H2,1,2,3,4)/t2*11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+;;;;;/m11...../s1", "smiles": "CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O"}, {"compound_id": 3432337, "pref_name": "1-ACETYL-5-(4-HYDROXY-3-METHOXY)-3-PHENYL-4,5-DIHYDRO-((1H)PYRAZOLE ", "inchikey": "LBHCBNVUCHSTNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O3/c1-12(21)20-16(14-8-9-17(22)18(10-14)23-2)11-15(19-20)13-6-4-3-5-7-13/h3-10,16,22H,11H2,1-2H3", "smiles": "COc1cc(ccc1O)C2CC(=NN2C(=O)C)c3ccccc3"}, {"compound_id": 3218377, "pref_name": "N-(TERT-BUTOXYCARBONYL)-D-METHIONYLGLYCYL-4-NITRO-3-PHENYL-L-ALANYL-L-PROLINAMIDE", "inchikey": "CMGYAHANTSMLGN-ZCNNSNEGSA-N", "inchi": "InChI=1S/C26H38N6O8S/c1-26(2,3)40-25(37)29-19(11-13-41-4)22(34)28-15-21(33)30-23(35)20-6-5-12-31(20)24(36)18(27)14-16-7-9-17(10-8-16)32(38)39/h7-10,18-20H,5-6,11-15,27H2,1-4H3,(H,28,34)(H,29,37)(H,30,33,35)/t18-,19+,20-/m0/s1", "smiles": "CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(C=C1)[N+]([O-])=O"}, {"compound_id": 3438619, "pref_name": "1-BIPHENYLYL-3-(3'',5''-DIMETHOXYPHENYL)-2-PROPEN-1-ONE", "inchikey": "HQQPVWSYFWTJMW-MDWZMJQESA-N", "inchi": "InChI=1S/C23H20O3/c1-25-21-14-17(15-22(16-21)26-2)8-13-23(24)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-16H,1-2H3/b13-8+", "smiles": "COc1cc(OC)cc(\\C=C\\C(=O)c2ccc(cc2)c3ccccc3)c1"}, {"compound_id": 3446425, "pref_name": "5,7-DIMORPHOLINO-1,8-NAPHTHYRIDIN-2-OL", "inchikey": "SONQXUBFESJTBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O3/c21-15-2-1-12-13(19-3-7-22-8-4-19)11-14(17-16(12)18-15)20-5-9-23-10-6-20/h1-2,11H,3-10H2,(H,17,18,21)", "smiles": "Oc1ccc2c(cc(nc2n1)N3CCOCC3)N4CCOCC4"}, {"compound_id": 3434276, "pref_name": "N-(CYANO)METHYL(2-ETHOXY-1,3-THIAZOLE-4-(TRIFLUOROMETHYL)-5-YL)METHYL SULFOXIMINE", "inchikey": "XEESKBKUMNXYNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10F3N3O2S2/c1-3-17-8-15-7(9(10,11)12)6(18-8)4-19(2,16)14-5-13/h3-4H2,1-2H3", "smiles": "CCOc1nc(c(CS(=O)(=NC#N)C)s1)C(F)(F)F"}, {"compound_id": 3459112, "pref_name": "2-(4-CHLOROBENZYLTHIO)-3-(4-(2-FLUOROPHENYL)PIPERAZIN-1-YL)NAPHTHALENE-1,4-DIONE", "inchikey": "FIWHCAFCMVVZAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22ClFN2O2S/c28-19-11-9-18(10-12-19)17-34-27-24(25(32)20-5-1-2-6-21(20)26(27)33)31-15-13-30(14-16-31)23-8-4-3-7-22(23)29/h1-12H,13-17H2", "smiles": "Fc1ccccc1N2CCN(CC2)C3=C(SCc4ccc(Cl)cc4)C(=O)c5ccccc5C3=O"}, {"compound_id": 3193189, "pref_name": "ISOVALERIC ANHYDRIDE", "inchikey": "FREZLSIGWNCSOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O3/c1-7(2)5-9(11)13-10(12)6-8(3)4/h7-8H,5-6H2,1-4H3", "smiles": "O=C(OC(=O)CC(C)C)CC(C)C"}, {"compound_id": 3206801, "pref_name": "ETHYLENE GLYCOL DIMETHACRYLATE", "inchikey": "STVZJERGLQHEKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3", "smiles": "CC(=C)C(=O)OCCOC(=O)C(C)=C"}, {"compound_id": 3231240, "pref_name": "1,2,3,4-TETRAHYDRO-1-METHYL-4-PENTYLNAPHTHALENE", "inchikey": "FFEWGVFAPOXQDW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24/c1-3-4-5-8-14-12-11-13(2)15-9-6-7-10-16(14)15/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C(C)CCC2CCCCC"}, {"compound_id": 3449409, "pref_name": "1,10-DIHYDRONOOTKATONE KETAL", "inchikey": "NKOOCIYVAGUJLE-GXRBRPDZSA-N", "inchi": "InChI=1S/C17H28O2/c1-12(2)14-5-6-15-11-17(18-7-8-19-17)9-13(3)16(15,4)10-14/h13-15H,1,5-11H2,2-4H3/t13-,14-,15?,16+/m1/s1", "smiles": "C[C@@H]1CC2(CC3CC[C@H](C[C@@]13C)C(=C)C)OCCO2"}, {"compound_id": 3432790, "pref_name": "SID465452 ", "inchikey": "VUCFRUBUXMGNIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N2O/c1-27-24(21-13-7-3-8-14-21)17-23(18-25(27)22-15-9-4-10-16-22)26-28-19-20-11-5-2-6-12-20/h2-16,24-25H,17-19H2,1H3", "smiles": "CN1C(CC(=NOCc2ccccc2)CC1c3ccccc3)c4ccccc4"}, {"compound_id": 3228039, "pref_name": "EPRINOMECTIN", "inchikey": "WPNHOHPRXXCPRA-HEWAJIITSA-N", "inchi": "InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)/b13-12+,27-15+,33-14?/t26-,28-,30-,31-,34+,35-,36-,37+,38-,39-,40-,41+,42+,43+,44-,45+,46+,48+,49+/m0/s1", "smiles": "CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@H]1NC(C)=O"}, {"compound_id": 3242363, "pref_name": "POTASSIUM 2-(3-SULPHONATOPROPOXY)ETHYL ACRYLATE", "inchikey": "JCBZJHANNRVJQV-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H14O6S/c1-2-8(9)14-6-5-13-4-3-7-15(10,11)12/h2H,1,3-7H2,(H,10,11,12)", "smiles": "[K+].[O-]S(=O)(=O)CCCOCCOC(=O)C=C"}, {"compound_id": 3195396, "pref_name": "(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-AMINE", "inchikey": "AFMZGMJNKXOLEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8,11H2,1-3H3", "smiles": "CC(C)=CCCC(C)=CCN"}, {"compound_id": 3208217, "pref_name": "ALLYL ACRYLATE", "inchikey": "QTECDUFMBMSHKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c1-3-5-8-6(7)4-2/h3-4H,1-2,5H2", "smiles": "C=CCOC(=O)C=C"}, {"compound_id": 3440727, "pref_name": "METHYL 2-(2-((3-(2-HYDROXYPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "QMYMZNITWMFRPZ-NBVRZTHBSA-N", "inchi": "InChI=1S/C22H22N2O5/c1-24-21(12-19(23-24)17-10-6-7-11-20(17)25)29-13-15-8-4-5-9-16(15)18(14-27-2)22(26)28-3/h4-12,14,25H,13H2,1-3H3/b18-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccccc3O"}, {"compound_id": 3444085, "pref_name": "5-N-DODECYL 3-METHYL 2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "KGTUMRLHQPWENE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H40N2O6/c1-5-6-7-8-9-10-11-12-13-14-18-36-28(32)25-21(3)29-20(2)24(27(31)35-4)26(25)22-16-15-17-23(19-22)30(33)34/h15-17,19,26,29H,5-14,18H2,1-4H3", "smiles": "CCCCCCCCCCCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C"}, {"compound_id": 2321778, "pref_name": "IRDABISANT", "inchikey": "XUKROCVZGZNGSI-CQSZACIVSA-N", "inchi": "InChI=1S/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/t14-/m1/s1", "smiles": "C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1"}, {"compound_id": 3443849, "pref_name": "3-(3',4',5'-TRIMETHOXYPHENYL)-1-[3-(4-METHOXYPHENYL)-3,4-DIHYDRO-2H-BENZO[E][1,3]OXAZINE-6-YL]-PROPENONE", "inchikey": "PVAWYYQURDVMDB-VZUCSPMQSA-N", "inchi": "InChI=1S/C27H27NO6/c1-30-22-9-7-21(8-10-22)28-16-20-15-19(6-12-24(20)34-17-28)23(29)11-5-18-13-25(31-2)27(33-4)26(14-18)32-3/h5-15H,16-17H2,1-4H3/b11-5+", "smiles": "COc1ccc(cc1)N2COc3ccc(cc3C2)C(=O)\\C=C\\c4cc(OC)c(OC)c(OC)c4"}, {"compound_id": 3228779, "pref_name": "(Z,E)-9,12-TETRADECADIENYL ACETATE", "inchikey": "ZZGJZGSVLNSDPG-FDTUMDBZSA-N", "smiles": "CC=CCC=CCCCCCCCCOC(=O)C"}, {"compound_id": 3247564, "pref_name": "2-METHYLPROPYL BUT-2-ENOATE", "inchikey": "XDOWKOALJBOBBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4-", "smiles": "C/C=CC(=O)OCC(C)C"}, {"compound_id": 3215262, "pref_name": "M03 PROTHIOCONAZOLE-TRIZOLINONE", "inchikey": "DJTGRQXBACJYBN-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1)Cl)CC(CN2C(=O)NC=N2)(C3(CC3)Cl)O"}, {"compound_id": 3195083, "pref_name": "3-FURANCARBOXYLIC ACID, 5-(PHENYLMETHYL)-, METHYL ESTER", "inchikey": "DGEHQARARXBTFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c1-15-13(14)11-8-12(16-9-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3", "smiles": "COC(=O)c1coc(Cc2ccccc2)c1"}, {"compound_id": 3450615, "pref_name": "N-(2-(CHLORO(4,6-DIMETHOXYPYRIMIDIN-2-YL)METHYL)PHENYL)-1,1,1-TRIFLUOROMETHANESULFONAMIDE", "inchikey": "GMDMGDJDGQAWIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClF3N3O4S/c1-24-10-7-11(25-2)20-13(19-10)12(15)8-5-3-4-6-9(8)21-26(22,23)14(16,17)18/h3-7,12,21H,1-2H3", "smiles": "COc1cc(OC)nc(n1)C(Cl)c2ccccc2NS(=O)(=O)C(F)(F)F"}, {"compound_id": 3436450, "pref_name": "6-(4-BROMOPHENYL)-3-[1-(4-ISOBUTYLPHENYL)ETHYL]-[1,2,4]-TRIAZOLO[3,4-B]-[1,3,4]-THIADIAZOLE", "inchikey": "DGORSMRXMUWNIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClN5O2S/c1-12(2)10-14-4-6-15(7-5-14)13(3)19-23-24-21-26(19)25-20(30-21)17-9-8-16(27(28)29)11-18(17)22/h4-9,11-13H,10H2,1-3H3", "smiles": "CC(C)Cc1ccc(cc1)C(C)c2nnc3sc(nn23)c4ccc(cc4Cl)[N+](=O)[O-]"}, {"compound_id": 3434540, "pref_name": "(E/Z)-2-(BUTYLCARBAMOYL)-N'-(4-FLUOROBENZYLIDENE)-5-CHLOROBENZOHYDRAZIDE", "inchikey": "PSLLVWPGXSSLHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClFN3O2/c1-2-3-10-22-18(25)16-9-6-14(20)11-17(16)19(26)24-23-12-13-4-7-15(21)8-5-13/h4-9,11-12H,2-3,10H2,1H3,(H,22,25)(H,24,26)", "smiles": "CCCCNC(=O)c1ccc(Cl)cc1C(=O)N\\N=C\\c2ccc(F)cc2"}, {"compound_id": 3251011, "pref_name": 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"FAQUHXBTAIFQMH-UHFFFAOYSA-L", "inchi": "InChI=1/C33H28N8O6S.2Na/c1-18-16-28(40-37-24-11-13-26(14-12-24)48(45,46)47)30(35)31(29(18)34)41-38-23-9-5-21(6-10-23)20-3-7-22(8-4-20)36-39-25-15-19(2)32(42)27(17-25)33(43)44;;/h3-17,42H,34-35H2,1-2H3,(H,43,44)(H,45,46,47);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC=4C(N)=C(N=NC5=CC=C(C=C5)S(=O)(=O)[O-])C=C(C4N)C)C=C3)=CC(=C1O)C"}, {"compound_id": 3254220, "pref_name": "LEPTOPHOS", "inchikey": "CVRALZAYCYJELZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3", "smiles": "COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1"}, {"compound_id": 3448073, "pref_name": "4-BENZYL-1-(4-CHLORO-2-FLUORO-5-ISO-PROPOXYCARBONYLPHENYL)PIPERAZINE-2,6-DIONE", "inchikey": "AJEVWTQYVBODSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClFN2O4/c1-13(2)29-21(28)15-8-18(17(23)9-16(15)22)25-19(26)11-24(12-20(25)27)10-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3", "smiles": "CC(C)OC(=O)c1cc(N2C(=O)CN(Cc3ccccc3)CC2=O)c(F)cc1Cl"}, {"compound_id": 3443376, "pref_name": "2-CYANO-N-(4-(2-OXO-2H-CHROMEN-3-YL)THIAZOL-2-YL)ACETAMIDE", "inchikey": "KPRYFJZRHBEWOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9N3O3S/c16-6-5-13(19)18-15-17-11(8-22-15)10-7-9-3-1-2-4-12(9)21-14(10)20/h1-4,7-8H,5H2,(H,17,18,19)", "smiles": "O=C(CC#N)Nc1nc(cs1)C2=Cc3ccccc3OC2=O"}, {"compound_id": 2321194, "pref_name": "BAY-1125976", "inchikey": "JBGYKRAZYDNCNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N5O/c24-22(29)18-11-12-19-26-20(21(28(19)27-18)16-5-2-1-3-6-16)15-7-9-17(10-8-15)23(25)13-4-14-23/h1-3,5-12H,4,13-14,25H2,(H2,24,29)", "smiles": "NC(=O)c1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1"}, {"compound_id": 3441944, "pref_name": "N'-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-N-(4-METHOXYPHENOXYTHIO)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "YHZRXOKZWFROTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34N2O4S/c1-8-22-9-11-23(12-10-22)27(32)30(29(4,5)6)31(28(33)24-18-20(2)17-21(3)19-24)36-35-26-15-13-25(34-7)14-16-26/h9-19H,8H2,1-7H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2ccc(OC)cc2)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3226321, "pref_name": "TRISODIUM [4-HYDROXY-7-[[[[5-HYDROXY-6-[(2-HYDROXY-5-SULPHOPHENYL)AZO]-7-SULPHO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-[(2-METHOXYPHENYL)AZO]NAPHTHALENE-2-SULPHONATO(5-)]CUPRATE(3-)", "inchikey": "QSMFLVNNLCPRDG-ZOFXZNKMSA-N", "inchi": "InChI=1S/C34H26N6O14S3/c1-54-27-5-3-2-4-24(27)37-39-30-28(56(48,49)50)14-17-12-19(6-9-22(17)32(30)42)35-34(44)36-20-7-10-23-18(13-20)15-29(57(51,52)53)31(33(23)43)40-38-25-16-21(55(45,46)47)8-11-26(25)41/h2-16,31,41-42H,1H3,(H2,35,36,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b39-37?,40-38+", "smiles": "[Na+].[Na+].[Na+].[Cu++].COc1ccccc1N=Nc2c([O-])c3ccc(NC(=O)Nc4ccc5C(=O)C(=N/Nc6cc(ccc6[O-])[S]([O-])(=O)=O)C(=Cc5c4)[S]([O-])(=O)=O)cc3cc2[S]([O-])(=O)=O"}, {"compound_id": 2320840, "pref_name": "CLOTHIAPINE", "inchikey": "KAAZGXDPUNNEFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3", "smiles": "CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1"}, {"compound_id": 3236146, "pref_name": "A,4-DIMETHYLBENZYL ACETATE", "inchikey": "HOKHCDLSYKTSOU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-8-4-6-11(7-5-8)9(2)13-10(3)12/h4-7,9H,1-3H3", "smiles": "O=C(OC(C1=CC=C(C=C1)C)C)C"}, {"compound_id": 3230232, "pref_name": "N-ACETYL-D-GALACTOSAMINE 6-SULFATE", "inchikey": "WJFVEEAIYIOATH-JAJWTYFOSA-N", "inchi": "InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1", "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1O"}, {"compound_id": 3432072, "pref_name": "PROPARGITE", "inchikey": "ZYHMJXZULPZUED-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3", "smiles": "CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1"}, {"compound_id": 3211868, "pref_name": "3-PYRIDINECARBOXAMIDE, N-(PHENYLMETHYL)-", "inchikey": "JIAOUYONZMRJJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c16-13(12-7-4-8-14-10-12)15-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,15,16)", "smiles": "O=C(NCc1ccccc1)c1cccnc1"}, {"compound_id": 3198362, "pref_name": "ACETAMIDE, N-[5-[[2-(ACETYLOXY)ETHYL](2-CYANOETHYL)AMINO]-2-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]-", "inchikey": "UYRHHMBFMQRBGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN6O5/c1-14(29)24-21-13-16(27(9-3-8-23)10-11-33-15(2)30)4-7-20(21)26-25-19-6-5-17(28(31)32)12-18(19)22/h4-7,12-13H,3,9-11H2,1-2H3,(H,24,29)/b26-25+", "smiles": "CC(=O)Nc1c(ccc(c1)N(CCOC(=O)C)CCC#N)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3233292, "pref_name": "PERACETIC ACID", "inchikey": "KFSLWBXXFJQRDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3", "smiles": "CC(=O)OO"}, {"compound_id": 3214983, "pref_name": "4-(BENZO(B)THIENYL)ACETIC ACID", "inchikey": "IFOMXIGWQFOYLA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8O2S/c11-10(12)6-7-2-1-3-9-8(7)4-5-13-9/h1-5H,6H2,(H,11,12)", "smiles": "O=C(O)CC=1C=CC=C2SC=CC21"}, {"compound_id": 3448971, "pref_name": "1-(1-METHYL-4-PYRAZOLYL)METHYL-2-NITROMETHYLENE-IMIDAZOLIDINE", "inchikey": "LHAUOPZSWKIXSW-VQHVLOKHSA-N", "inchi": "InChI=1S/C9H13N5O2/c1-12-5-8(4-11-12)6-13-3-2-10-9(13)7-14(15)16/h4-5,7,10H,2-3,6H2,1H3/b9-7+", "smiles": "Cn1cc(CN2CCN/C/2=C\\[N+](=O)[O-])cn1"}, {"compound_id": 3234450, "pref_name": "N-(2-ETHOXYETHYL)ANILINE", "inchikey": "JLYJJRHBGXOWSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-2-12-9-8-11-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3", "smiles": "CCOCCNc1ccccc1"}, {"compound_id": 3233211, "pref_name": "ISOOCTYLAMINE", "inchikey": "LPULCTXGGDJCTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N/c1-8(2)6-4-3-5-7-9/h8H,3-7,9H2,1-2H3", "smiles": "CC(C)CCCCCN"}, {"compound_id": 3228721, "pref_name": "5,5'-OXYBIS(2-BENZOFURAN-1,3-DIONE)", "inchikey": "QQGYZOYWNCKGEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H6O7/c17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18/h1-6H", "smiles": "O=C1OC(=O)c2cc(Oc3ccc4C(=O)OC(=O)c4c3)ccc12"}, {"compound_id": 3211214, "pref_name": "N-(2-AMINOETHYL)-D-GLUCONAMIDE", "inchikey": "OTKYKZFJTYEDBX-MVIOUDGNSA-N", "inchi": "InChI=1S/C8H18N2O6/c9-1-2-10-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,11-15H,1-3,9H2,(H,10,16)/t4-,5+,6-,7+/m1/s1", "smiles": "NCCNC(=O)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3458527, "pref_name": "9-M-NITROPHENYL-6B,7,9,9A-TETRAHYDRO-10-OXA-9-AZAPENTALENO[2,1-A]NAPHTHALEN-8-ONE", "inchikey": "XDNJVQXZJWNULB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O4/c23-18-11-17-16-9-8-12-4-1-2-7-15(12)19(16)26-20(17)21(18)13-5-3-6-14(10-13)22(24)25/h1-10,17,20H,11H2", "smiles": "[O-][N+](=O)c1cccc(c1)N2C3Oc4c(ccc5ccccc45)C3CC2=O"}, {"compound_id": 3208822, "pref_name": "N-((1,1-DIMETHYLETHOXY)CARBONYL)-2-METHYL-ALANINE", "inchikey": "MFNXWZGIFWJHMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO4/c1-8(2,3)14-7(13)10-9(4,5)6(11)12/h1-5H3,(H,10,13)(H,11,12)", "smiles": "CC(C)(C)OC(=O)NC(C)(C)C(=O)[O-]"}, {"compound_id": 3229190, "pref_name": "4-AMINO-4'-NITROBIPHENYL", "inchikey": "BOFVBIYTBGDQGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H,13H2", "smiles": "Nc1ccc(cc1)c2ccc(cc2)[N+]([O-])=O"}, {"compound_id": 2129299, "pref_name": "TAS-116", "inchikey": "NVVPMZUGELHVMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)", "smiles": "CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21"}, {"compound_id": 3207194, "pref_name": "3,4-METHYLENEDIOXYAMPHETAMINE", "inchikey": "NGBBVGZWCFBOGO-ZETCQYMHSA-N", "inchi": "InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3/t7-/m0/s1", "smiles": "C[C@H](N)Cc1ccc2c(c1)OCO2"}, {"compound_id": 3260262, "pref_name": "[3-(TRIFLUOROMETHYL)PHENYL]HYDRAZINE", "inchikey": "RSESUCWJKLHXEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7F3N2/c8-7(9,10)5-2-1-3-6(4-5)12-11/h1-4,12H,11H2", "smiles": "FC(F)(F)C=1C=CC=C(C1)NN"}, {"compound_id": 3457231, "pref_name": "(S)-ETHYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)-3-PHENYLPROPANOATE", "inchikey": "GJCJJFSIUNFDHQ-HGZMWJMZSA-N", "inchi": "InChI=1S/C20H20ClNO3/c1-2-25-20(24)18(14-16-6-4-3-5-7-16)22-19(23)13-10-15-8-11-17(21)12-9-15/h3-13,18H,2,14H2,1H3,(H,22,23)/b13-10+/t18-/m0/s1", "smiles": "CCOC(=O)[C@H](Cc1ccccc1)NC(=O)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 3241985, "pref_name": "1H-IMIDAZOLE-1-ETHANAMINE, 4,5-DIHYDRO-, 2-NORTALL-OIL ALKYL DERIVS., ACETATES", "inchikey": "HUVYLRHAZAEUHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N3/c6-1-3-8-4-2-7-5-8/h5H,1-4,6H2", "smiles": "NCCN1CCN=C1"}, {"compound_id": 3445804, "pref_name": "2-{3-[(4-CHLORO-BENZYLAMINO-METHYL)-PHENYL]-4H-BENZOPYRANE-4-ONE", "inchikey": "SLVUCMVEZPKUMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18ClNO2/c24-19-10-8-16(9-11-19)14-25-15-17-4-3-5-18(12-17)23-13-21(26)20-6-1-2-7-22(20)27-23/h1-13,25H,14-15H2", "smiles": "Clc1ccc(CNCc2cccc(c2)C3=CC(=O)c4ccccc4O3)cc1"}, {"compound_id": 3200903, "pref_name": "ETHYL 4,4-DIETHOXY-2-(ETHOXYMETHYLENE)-3-OXOVALERATE", "inchikey": "RDUACTOLQQHQBU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O6/c1-6-17-10-11(13(16)18-7-2)12(15)14(5,19-8-3)20-9-4/h10H,6-9H2,1-5H3", "smiles": "O=C(OCC)C(=COCC)C(=O)C(OCC)(OCC)C"}, {"compound_id": 3219487, "pref_name": "DIISONONYL PHTHALATE", "inchikey": "HBGGXOJOCNVPFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3", "smiles": "O=C(OCCCCCCC(C)C)c1ccccc1C(=O)OCCCCCCC(C)C"}, {"compound_id": 2127781, "pref_name": "PF-04991532", "inchikey": "GKMLFBRLRVQVJO-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1", "smiles": "O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1"}, {"compound_id": 3252492, "pref_name": "3-MERCAPTOISOBUTYRIC ACID", "inchikey": "MHRDCHHESNJQIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)/t3-/m0/s1", "smiles": "CC(CS)C(=O)O"}, {"compound_id": 3197046, "pref_name": "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-ICOSAOXAHENHEXACONTAN-61-OL", "inchikey": "LBIAEEJHXWQGAM-UHFFFAOYSA-N", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3226681, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-DIMETHOXY-", "inchikey": "QCSZITHNACKGTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-11-7-3-5-9-13(11)16(18)14-10(15(9)17)6-4-8-12(14)20-2/h3-8H,1-2H3", "smiles": "COc1cccc2c1C(=O)c1c(cccc1OC)C2=O"}, {"compound_id": 3452212, "pref_name": "N-(4-FLUOROPHENYL)-2-[(S)-1-[(R)-2-[(N-HYDROXYFORMAMIDO)METHYL]HEXANAMIDO]-2-METHYLPROPYL]OXA-ZOLE-4-CARBOXAMIDE", "inchikey": "QOCJSQKGEIDNJO-BEFAXECRSA-N", "inchi": "InChI=1S/C22H29FN4O5/c1-4-5-6-15(11-27(31)13-28)20(29)26-19(14(2)3)22-25-18(12-32-22)21(30)24-17-9-7-16(23)8-10-17/h7-10,12-15,19,31H,4-6,11H2,1-3H3,(H,24,30)(H,26,29)/t15-,19+/m1/s1", "smiles": "CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)c1occ(n1)C(=O)Nc2ccc(F)cc2"}, {"compound_id": 3217944, "pref_name": "FLOSSONOL", "inchikey": "UCEGSXPHVOXHBN-KCJUWKMLSA-N", "smiles": "CC1CC(C2=CC(=C(C=C2C1=O)C)OC)O"}, {"compound_id": 3445975, "pref_name": "ISOPENTYL 2-AMINOBENZOATE", "inchikey": "YXMRIWCMMGEYBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9H,7-8,13H2,1-2H3", "smiles": "CC(C)CCOC(=O)c1ccccc1N"}, {"compound_id": 3231853, "pref_name": "N-CHLOROACETYL-L-PROLINE", "inchikey": "LXDUOIDIFSKLNB-YFKPBYRVSA-N", "inchi": "InChI=1/C7H10ClNO3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4H2,(H,11,12)", "smiles": "O=C(N1CCCC1C(=O)O)CCl"}, {"compound_id": 3231964, "pref_name": "A-PROPYLCYCLOHEXANEMETHANOL", "inchikey": "MTUCYAOJXPTLHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-2-6-10(11)9-7-4-3-5-8-9/h9-11H,2-8H2,1H3", "smiles": "OC(CCC)C1CCCCC1"}, {"compound_id": 3201879, "pref_name": "2-HYDROXY-2-METHYLPROPANE-1,2,3-TRICARBOXYLIC ACID", "inchikey": "GPICKHDXBPTBLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O6/c1-7(6(12)13,2-4(8)9)3-5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)", "smiles": "CC(CC(=O)O)(CC(=O)O)C(=O)O"}, {"compound_id": 3193270, "pref_name": "3,5,3'-TRIIODOTHYRONINE", "inchikey": "AUYYCJSJGJYCDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)", "smiles": "NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O"}, {"compound_id": 3441472, "pref_name": "(S)-ETHYL 2-(3-((2-CHLOROTHIAZOL-5-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)-4-METHYLPENTANOATE", "inchikey": "USBFPFICAGFSDK-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H23ClN6O4S/c1-4-26-13(23)12(5-10(2)3)21-8-18-15(19-22(24)25)20(9-21)7-11-6-17-14(16)27-11/h6,10,12H,4-5,7-9H2,1-3H3,(H,18,19)/t12-/m0/s1", "smiles": "CCOC(=O)[C@H](CC(C)C)N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2cnc(Cl)s2)C1"}, {"compound_id": 3256951, "pref_name": "MECONIN", "inchikey": "ORFFGRQMMWVHIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3", "smiles": "COc1ccc2COC(=O)c2c1OC"}, {"compound_id": 3253328, "pref_name": "3-(4-CHLOROPHENYL)GLUTARAMIC ACID", "inchikey": "NLCJVRPOYTZTMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO3/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H2,13,14)(H,15,16)", "smiles": "NC(=O)CC(CC(O)=O)c1ccc(Cl)cc1"}, {"compound_id": 2321553, "pref_name": "SEPANTRONIUM", "inchikey": "OTSOOHRUMBRSHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1", "smiles": "COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O"}, {"compound_id": 3220970, "pref_name": "6-AMINO-10,12-DICHLORONAPHTH(2,3-C)ACRIDINE-5,8,14(13H)-TRIONE", "inchikey": "MYGRGVSSKMUCSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H10Cl2N2O3/c22-8-5-11-17(13(23)6-8)25-18-12(19(11)26)7-14(24)15-16(18)21(28)10-4-2-1-3-9(10)20(15)27/h1-7H,24H2,(H,25,26)", "smiles": "Nc1cc2c([nH]c3c(Cl)cc(Cl)cc3c2=O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3426994, "pref_name": "2-(BENZYLAMINO)-1-ISOINDOLE-1,3-DIONE ", "inchikey": "YQBGAGYLFPRNEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c18-14-12-8-4-5-9-13(12)15(19)17(14)10-16-11-6-2-1-3-7-11/h1-9,16H,10H2", "smiles": "O=C1N(CNc2ccccc2)C(=O)c3ccccc13"}, {"compound_id": 3458922, "pref_name": "2-AMINO-6-(4''-CHLOROPHENYLTHIO)-4-(6'-METHYL-2'-(PHENYLTHIO)QUINOLIN-3'-YL)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "HJYGMEBVMUQKRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18ClN5S2/c1-17-7-12-25-18(13-17)14-22(28(34-25)36-20-5-3-2-4-6-20)26-23(15-31)27(33)35-29(24(26)16-32)37-21-10-8-19(30)9-11-21/h2-14H,1H3,(H2,33,35)", "smiles": "Cc1ccc2nc(Sc3ccccc3)c(cc2c1)c4c(C#N)c(N)nc(Sc5ccc(Cl)cc5)c4C#N"}, {"compound_id": 3195911, "pref_name": "2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]PROPIONONITRILE", "inchikey": "OSVDRMKFBHBNHF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16N4/c1-7(6-9)11-5-4-10-3-2-8/h7,10-11H,2-5,8H2,1H3", "smiles": "N#CC(NCCNCCN)C"}, {"compound_id": 3229489, "pref_name": "10H-PHENOXAZINE-3,7-DIAMINE, 10-BENZOYL-N,N,N',N'-TETRAETHYL-", "inchikey": "RWPXSXGJVDDPFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31N3O2/c1-5-28(6-2)21-14-16-23-25(18-21)32-26-19-22(29(7-3)8-4)15-17-24(26)30(23)27(31)20-12-10-9-11-13-20/h9-19H,5-8H2,1-4H3", "smiles": "CCN(CC)c1cc2c(cc1)N(C(=O)c1ccccc1)c1c(O2)cc(cc1)N(CC)CC"}, {"compound_id": 2320641, "pref_name": "NONABINE", "inchikey": "YHUDSHIRWOVVCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33NO2/c1-6-7-8-9-17(2)18(3)20-14-22(27)24-21(19-10-12-26-13-11-19)16-25(4,5)28-23(24)15-20/h10-18,27H,6-9H2,1-5H3", "smiles": "CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C=C2c1ccncc1"}, {"compound_id": 3222924, "pref_name": "BENZOIC ACID, 4-METHOXY-, 4-PROPYLPHENYL ESTER", "inchikey": "YQNHZOBOLKKSLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O3/c1-3-4-13-5-9-16(10-6-13)20-17(18)14-7-11-15(19-2)12-8-14/h5-12H,3-4H2,1-2H3", "smiles": "CCCc1ccc(OC(=O)c2ccc(OC)cc2)cc1"}, {"compound_id": 3225034, "pref_name": "N-[4-[[2-[4-[(BUTYLSULPHONYL)AMINO]PHENOXY]-1-OXOTETRADECYL]AMINO]-5-CHLORO-2-HYDROXYPHENYL]BENZAMIDE", "inchikey": "NEKBHBOLMRWRBT-UHFFFAOYSA-N", "inchi": "InChI=1/C37H50ClN3O6S/c1-3-5-7-8-9-10-11-12-13-17-20-35(47-30-23-21-29(22-24-30)41-48(45,46)25-6-4-2)37(44)39-32-27-34(42)33(26-31(32)38)40-36(43)28-18-15-14-16-19-28/h14-16,18-19,21-24,26-27,35,41-42H,3-13,17,20,25H2,1-2H3,(H,39,44)(H,40,43)", "smiles": "O=C(NC1=CC(Cl)=C(C=C1O)NC(=O)C(OC2=CC=C(C=C2)NS(=O)(=O)CCCC)CCCCCCCCCCCC)C=3C=CC=CC3"}, {"compound_id": 3445168, "pref_name": "N'-(4-(4-CHLOROPHENYL)-3-(2,4-DICHLOROPHENYL)THIAZOL-2(3H)-YLIDENE)-4-HYDROXYBENZOHYDRAZIDE", "inchikey": "AXXSCRTUUOBJMY-QYQHSDTDSA-N", "inchi": "InChI=1S/C22H14Cl3N3O2S/c23-15-5-1-13(2-6-15)20-12-31-22(28(20)19-10-7-16(24)11-18(19)25)27-26-21(30)14-3-8-17(29)9-4-14/h1-12,29H,(H,26,30)/b27-22-", "smiles": "Oc1ccc(cc1)C(=O)N\\N=C\\2/SC=C(N2c3ccc(Cl)cc3Cl)c4ccc(Cl)cc4"}, {"compound_id": 3229347, "pref_name": "3-DIMETHYLAMINOPROPANE-1,2-DIOL", "inchikey": "QCMHUGYTOGXZIW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13NO2/c1-6(2)3-5(8)4-7/h5,7-8H,3-4H2,1-2H3", "smiles": "OCC(O)CN(C)C"}, {"compound_id": 2125889, "pref_name": "AVL-3288", "inchikey": "VMAKIACTLSBBIY-BOPFTXTBSA-N", "inchi": "InChI=1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25)/b17-11-", "smiles": "Cc1cc(/C(=C/Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1"}, {"compound_id": 3439420, "pref_name": "N-[5-(4-CHLORO-BENZYLIDENE)-2-(4-METHOXY-PHENYL)-4-OXOTHIAZOLIDIN-3-YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "BHMTXZDTRSRIBM-DIBXZPPDSA-N", "inchi": "InChI=1S/C30H23ClN2O3S/c1-36-26-17-13-24(14-18-26)30-33(29(35)27(37-30)19-20-7-15-25(31)16-8-20)32-28(34)23-11-9-22(10-12-23)21-5-3-2-4-6-21/h2-19,30H,1H3,(H,32,34)/b27-19-", "smiles": "COc1ccc(cc1)C2S\\C(=C/c3ccc(Cl)cc3)\\C(=O)N2NC(=O)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3242560, "pref_name": "1-BROMO-2-CHLORO-1,1,2-TRIFLUOROETHANE", "inchikey": "KFTODZKBBUMDQB-UHFFFAOYSA-N", "inchi": "InChI=1/C2HBrClF3/c3-2(6,7)1(4)5/h1H", "smiles": "FC(Cl)C(F)(F)Br"}, {"compound_id": 3222262, "pref_name": "2-CHLOROETHYL(METHYL)AMMONIUM CHLORIDE", "inchikey": "FGSHJLJPYBUBHO-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8ClN.ClH/c1-5-3-2-4;/h5H,2-3H2,1H3;1H", "smiles": "[Cl-].ClCC[NH2+]C"}, {"compound_id": 3250208, "pref_name": "GLUTARYL DICHLORIDE", "inchikey": "YVOFTMXWTWHRBH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6Cl2O2/c6-4(8)2-1-3-5(7)9/h1-3H2", "smiles": "O=C(Cl)CCCC(=O)Cl"}, {"compound_id": 3212777, "pref_name": "2-BROMO-1-[CHLORO(4-FLUOROPHENYL)METHYL]-4-(TRIFLUOROMETHYL)BENZENE", "inchikey": "NQCHPKLCVPHTBF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H8BrClF4/c15-12-7-9(14(18,19)20)3-6-11(12)13(16)8-1-4-10(17)5-2-8/h1-7,13H", "smiles": "FC1=CC=C(C=C1)C(Cl)C2=CC=C(C=C2Br)C(F)(F)F"}, {"compound_id": 3438700, "pref_name": "1-(1-CARBOXY-2-PHENYLETHYL)-6,8-DIFLUORO-7-(4-METHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "JQTSMAZENWZOHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23F2N3O5/c1-27-7-9-28(10-8-27)21-17(25)12-15-20(19(21)26)29(13-16(22(15)30)23(31)32)18(24(33)34)11-14-5-3-2-4-6-14/h2-6,12-13,18H,7-11H2,1H3,(H,31,32)(H,33,34)", "smiles": "CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(C(Cc4ccccc4)C(=O)O)c3c2F)C(=O)O"}, {"compound_id": 2319830, "pref_name": "DITHIAZANINE", "inchikey": "FYXWDSGGZAMYFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1", "smiles": "CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21"}, {"compound_id": 3220518, "pref_name": "BENZO[RST]PHENANTHRO[10,1,2-CDE]PENTAPHENE-9,18-DIONE", "inchikey": "BSIHWSXXPBAGTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-24-14-16-28-32-20(18-6-2-4-8-26(18)34(28)36)10-12-22(30(24)32)23-13-15-27(33)31(19)29(21)23/h1-16H", "smiles": "O=C1c2ccccc2c2c3c1ccc1c4ccc5c6c(cccc6)C(=O)c6c5c4c(cc6)c(cc2)c31"}, {"compound_id": 3240806, "pref_name": "C.I. PIGMENT YELLOW 138", "inchikey": "ZEHOVWPIGREOPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H6Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9H", "smiles": "Clc1c2C(=O)C(C(=O)c2c(Cl)c(Cl)c1Cl)c1ccc2cccc(N3C(=O)c4c(C3=O)c(Cl)c(Cl)c(Cl)c4Cl)c2n1"}, {"compound_id": 3443594, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(4-METHOXYPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "NKONQHNIKPUGEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N4O7S/c1-39-19-8-4-18(5-9-19)31-40(37,38)20-10-6-17(7-11-20)30-28(36)23-16-32(13-14-33)26-21-3-2-12-29-25(21)24(34)15-22(26)27(23)35/h2-12,15-16,31,33-34H,13-14H2,1H3,(H,30,36)", "smiles": "COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(O)c5ncccc45)C3=O)cc2)cc1"}, {"compound_id": 3223909, "pref_name": "DISULFIDE, DIOCTADECYL", "inchikey": "MQQKTNDBASEZSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3260166, "pref_name": "3,4-DIHYDRO-2-OXO-6-PENTYL-2H-PYRAN-3-CARBOXYLIC ACID", "inchikey": "JPVGQTWFAGDTQD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O4/c1-2-3-4-5-8-6-7-9(10(12)13)11(14)15-8/h6,9H,2-5,7H2,1H3,(H,12,13)", "smiles": "O=C(O)C1C(=O)OC(=CC1)CCCCC"}, {"compound_id": 2318569, "pref_name": "OROTIC ACID", "inchikey": "PXQPEWDEAKTCGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)", "smiles": "O=C(O)c1cc(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3211385, "pref_name": "BENZALDEHYDE, 2,4,6-TRIMETHOXY-", "inchikey": "CRBZVDLXAIFERF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3", "smiles": "COc1cc(OC)c(C=O)c(OC)c1"}, {"compound_id": 3455654, "pref_name": "5-(2,6-DIFLUOROPHENYL)-2-(3,5-DIMETHYL-4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "OSESMXIFQNJUSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F5N2O2S/c1-8-6-10(7-9(2)14(8)26-17(20,21)22)24-16(25)23-15(27-24)13-11(18)4-3-5-12(13)19/h3-7H,1-2H3", "smiles": "Cc1cc(cc(C)c1OC(F)(F)F)N2SC(=NC2=O)c3c(F)cccc3F"}, {"compound_id": 3242601, "pref_name": "RIFAMYCIN, SODIUM SALT", "inchikey": "HJYYPODYNSCCOU-OSIZACAASA-N", "inchi": "InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1", "smiles": "[Na+].CO[C@H]1C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C/C=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)cc(O)c4c3C2=O;CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C)cc(O)c4c3C2=O;CO[C@H]1C=CO[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C=C2O"}, {"compound_id": 3453554, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-1-ISOPROPYL-3-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "XYADTDOBFIHAOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN3O/c1-12(2)23-17(16(20)13(3)22-23)18(24)21-11-14-7-9-15(10-8-14)19(4,5)6/h7-10,12H,11H2,1-6H3,(H,21,24)", "smiles": "CC(C)n1nc(C)c(Cl)c1C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3428360, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((3-BUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "KDVNHNAVYJGVGP-ZHZULCJRSA-N", "inchi": "InChI=1S/C24H30N4O4/c1-4-6-8-21-25-15-19(14-20-22(29)26-24(31)27(20)13-7-5-2)28(21)16-17-9-11-18(12-10-17)23(30)32-3/h9-12,14-15H,4-8,13,16H2,1-3H3,(H,26,29,31)/b20-14-", "smiles": "CCCCN1C(=O)NC(=O)/C/1=C/c2cnc(CCCC)n2Cc3ccc(cc3)C(=O)OC"}, {"compound_id": 3243907, "pref_name": "ETHYL 1-METHYLPIPERIDINE-3-CARBOXYLATE", "inchikey": "VFJJNMLPRDRTCO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h8H,3-7H2,1-2H3", "smiles": "O=C(OCC)C1CN(C)CCC1"}, {"compound_id": 2128407, "pref_name": "TELCAGEPANT", "inchikey": "CGDZXLJGHVKVIE-DNVCBOLYSA-N", "inchi": "InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1", "smiles": "O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1"}, {"compound_id": 3228400, "pref_name": "2-METHYL-1-PHENYLPROPAN-2-OL", "inchikey": "RIWRBSMFKVOJMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3", "smiles": "CC(C)(O)Cc1ccccc1"}, {"compound_id": 3207488, "pref_name": "PANAMESINE", "inchikey": "NINYZUDVKTUKIA-IBGZPJMESA-N", "inchi": "InChI=1S/C23H26N2O6/c1-28-18-5-3-17(4-6-18)25-14-19(31-22(25)26)13-24-10-8-23(27,9-11-24)16-2-7-20-21(12-16)30-15-29-20/h2-7,12,19,27H,8-11,13-15H2,1H3/t19-/m0/s1", "smiles": "COc1ccc(cc1)N2C[C@H](CN3CCC(O)(CC3)c4ccc5OCOc5c4)OC2=O"}, {"compound_id": 3198561, "pref_name": "1H-IMIDAZOLE, 2,2'-[AZOBIS(1-METHYLETHYLIDENE)]BIS[4,5-DIHYDRO-", "inchikey": "LWMFAFLIWMPZSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N6/c1-11(2,9-13-5-6-14-9)17-18-12(3,4)10-15-7-8-16-10/h5-8H2,1-4H3,(H,13,14)(H,15,16)", "smiles": "CC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN1"}, {"compound_id": 3256536, "pref_name": "BENZOXAZOLE, 5-CHLORO-2-MERCAPTO-", "inchikey": "BOBIZYYFYLLRAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)", "smiles": "Clc1ccc2oc(=S)[nH]c2c1"}, {"compound_id": 3434794, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL 4-FLUOROBENZOATE", "inchikey": "OBCHKSRMQCIPMM-PLMTUMEDSA-N", "inchi": "InChI=1S/C21H19FO5/c1-12-16(26-19(23)13-3-5-15(22)6-4-13)7-9-21(2)17(12)20(24)27-18(21)14-8-10-25-11-14/h3-6,8,10-11,16,18H,7,9H2,1-2H3/t16-,18+,21-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)c4ccc(F)cc4"}, {"compound_id": 3239975, "pref_name": "1,1'-(OXYBIS((1-METHYLETHYLENE)OXY))BIS(3-(PERFLUORO-11-METHYLDODECYL)PROPAN-2-OL)", "inchikey": "AFHRHKTUTFIHHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H24F54O5/c1-9(5-95-7-11(93)3-13(39,40)17(45,46)21(53,54)25(61,62)29(69,70)33(77,78)31(73,74)27(65,66)23(57,58)19(49,50)15(43,35(81,82)83)36(84,85)86)97-10(2)6-96-8-12(94)4-14(41,42)18(47,48)22(55,56)26(63,64)30(71,72)34(79,80)32(75,76)28(67,68)24(59,60)20(51,52)16(44,37(87,88)89)38(90,91)92/h9-12,93-94H,3-8H2,1-2H3", "smiles": "CC(COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(C)COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3201790, "pref_name": "PERFLUOROOCTANENITRILE", "inchikey": "FULLNJNBFUCVES-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F15N/c9-2(10,1-24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N"}, {"compound_id": 3259079, "pref_name": "VERATRAMINE", "inchikey": "MALFODICFSIXPO-KFKQDBFTSA-N", "inchi": "InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1", "smiles": "CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)O"}, {"compound_id": 3239087, "pref_name": "6,7-DICHLORO-5-HYDROXY-2-METHYL-2-PHENYLINDAN-1-ONE", "inchikey": "FNKRIDAPUUDBPN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12Cl2O2/c1-16(10-5-3-2-4-6-10)8-9-7-11(19)13(17)14(18)12(9)15(16)20/h2-7,19H,8H2,1H3", "smiles": "O=C1C2=C(Cl)C(Cl)=C(O)C=C2CC1(C=3C=CC=CC3)C"}, {"compound_id": 3222031, "pref_name": "HEXA-2,4-DIYNE-1,6-DIOL", "inchikey": "JXMQYKBAZRDVTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h7-8H,5-6H2", "smiles": "OCC#CC#CCO"}, {"compound_id": 3209965, "pref_name": "PENTANE, 1-BROMO-4-METHYL-", "inchikey": "XZKFBZOAIGFZSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13Br/c1-6(2)4-3-5-7/h6H,3-5H2,1-2H3", "smiles": "CC(C)CCCBr"}, {"compound_id": 3225345, "pref_name": "NICKEL", "inchikey": "PXHVJJICTQNCMI-UHFFFAOYSA-N", "inchi": "InChI=1S/Ni", "smiles": "[Ni]"}, {"compound_id": 3435480, "pref_name": "(E)-2-(3-METHOXY-5-OXOFURAN-2(5H)-YLIDENE)-3-METHYL-4-OXOPENTYL ACETATE", "inchikey": "UJJFPFBKMYTWKC-RAXLEYEMSA-N", "inchi": "InChI=1S/C13H16O6/c1-7(8(2)14)10(6-18-9(3)15)13-11(17-4)5-12(16)19-13/h5,7H,6H2,1-4H3/b13-10-", "smiles": "COC1=CC(=O)O/C/1=C(/COC(=O)C)\\C(C)C(=O)C"}, {"compound_id": 3253917, "pref_name": "(E)-4-[3-BROMO-1-(4-BROMOPHENYL)-1-PROPENYL]-4'-CHLORO-1,1'-BIPHENYL", "inchikey": "VWVOZAJMMXTKPT-FYJGNVAPSA-N", "inchi": "InChI=1/C21H15Br2Cl/c22-14-13-21(18-5-9-19(23)10-6-18)17-3-1-15(2-4-17)16-7-11-20(24)12-8-16/h1-13H,14H2", "smiles": "Clc1ccc(cc1)c2ccc(cc2)C(=C/CBr)c3ccc(Br)cc3"}, {"compound_id": 3447860, "pref_name": "ETHYL 4-(2-(4-CHLOROPHENOXY)HEXYLOXY)BENZOATE", "inchikey": "FPCLBCCABVOYLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClO4/c1-3-5-6-20(26-19-13-9-17(22)10-14-19)15-25-18-11-7-16(8-12-18)21(23)24-4-2/h7-14,20H,3-6,15H2,1-2H3", "smiles": "CCCCC(COc1ccc(cc1)C(=O)OCC)Oc2ccc(Cl)cc2"}, {"compound_id": 3439568, "pref_name": "6-BROMO-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)-3-(4-(3,4,5-TRIMETHOXYBENZYLIDENEAMINO)PHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "PQGSGSHJWPIDTP-LLJCYPMUSA-N", "inchi": "InChI=1S/C37H29BrCl2N4O4/c1-46-32-17-22(18-33(47-2)36(32)48-3)21-41-25-12-14-26(15-13-25)44-34(42-31-16-11-24(38)20-27(31)37(44)45)19-23-7-4-5-10-30(23)43-35-28(39)8-6-9-29(35)40/h4-18,20-21,43H,19H2,1-3H3/b41-21+", "smiles": "COc1cc(\\C=N\\c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)cc(OC)c1OC"}, {"compound_id": 3437178, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(THIOCHROMAN-3-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "OJEJDINFDFFWFP-GDERYSGFSA-N", "inchi": "InChI=1S/C19H21N5O4S/c25-6-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-11-5-10-3-1-2-4-13(10)29-7-11/h1-4,8-9,11-12,15-16,19,25-27H,5-7H2,(H,20,21,23)/t11?,12-,15-,16-,19-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CSc5ccccc5C4)ncnc23"}, {"compound_id": 3245483, "pref_name": "4-METHYLOCTYL NONYL PHTHALATE", "inchikey": "ASCIIAYCECQQJU-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-4-6-8-9-10-11-14-20-29-25(27)23-18-12-13-19-24(23)26(28)30-21-15-17-22(3)16-7-5-2/h12-13,18-19,22H,4-11,14-17,20-21H2,1-3H3", "smiles": "O=C(OCCCCCCCCC)C=1C=CC=CC1C(=O)OCCCC(C)CCCC"}, {"compound_id": 3229993, "pref_name": "HEXAHYDRO-4-[3-[2-(TRIFLUOROMETHYL)-10H-PHENOTHIAZIN-10-YL]PROPYL]-1H-1,4-DIAZEPINE-1-ETHANOL DIHYDROCHLORIDE", "inchikey": "OKRCIFXERYECBC-UHFFFAOYSA-N", "inchi": "InChI=1/C23H28F3N3OS.2ClH/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30;;/h1-2,5-8,17,30H,3-4,9-16H2;2*1H", "smiles": "Cl.Cl.OCCN1CCCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1"}, {"compound_id": 3203578, "pref_name": "2-HYDROXYMETHYL-4-(3-METHOXYPROPOXY)-3-METHYLPYRIDINE", "inchikey": "OLBSXXZEMRBFIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3/c1-9-10(8-13)12-5-4-11(9)15-7-3-6-14-2/h4-5,13H,3,6-8H2,1-2H3", "smiles": "COCCCOc1c(C)c(CO)ncc1"}, {"compound_id": 3236374, "pref_name": "BENZENESULFONAMIDE, 4-CHLORO-N-(1-METHYLETHYL)-3-NITRO-", "inchikey": "KFKCKBPFUJOIQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O4S/c1-6(2)11-17(15,16)7-3-4-8(10)9(5-7)12(13)14/h3-6,11H,1-2H3", "smiles": "CC(C)NS(=O)(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3437554, "pref_name": "5-((4-BUTOXYPHENYLAMINO)((4-TERT-BUTYLBENZYL)(HEPTAN-2-YL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "JLMJSZDPFXZNPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H50N2O5/c1-9-11-13-14-25(3)37(24-26-15-17-27(18-16-26)34(4,5)6)31(30-32(38)41-35(7,8)42-33(30)39)36-28-19-21-29(22-20-28)40-23-12-10-2/h15-22,25,36H,9-14,23-24H2,1-8H3", "smiles": "CCCCCC(C)N(Cc1ccc(cc1)C(C)(C)C)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(OCCCC)cc3"}, {"compound_id": 3435680, "pref_name": "4-BENZYL-7-CHLORO-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE", "inchikey": "HKJATXIXTVDUGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNOS/c16-12-6-7-13-14(8-12)19-10-15(18)17(13)9-11-4-2-1-3-5-11/h1-8H,9-10H2", "smiles": "Clc1ccc2N(Cc3ccccc3)C(=O)CSc2c1"}, {"compound_id": 3201912, "pref_name": "N-(2-HYDROXYETHYL)-N-METHYLPERFLUOROHEXANESULFONAMIDE", "inchikey": "UYIBZOUSVFOPJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8F13NO3S/c1-23(2-3-24)27(25,26)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h24H,2-3H2,1H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CO"}, {"compound_id": 3204974, "pref_name": "N-[(TERT-BUTOXY)CARBONYL]-O-[(2,6-DICHLOROPHENYL)METHYL]-L-TYROSINE", "inchikey": "DODHIGHXRDNRPP-SFHVURJKSA-N", "inchi": "InChI=1/C21H23Cl2NO5/c1-21(2,3)29-20(27)24-18(19(25)26)11-13-7-9-14(10-8-13)28-12-15-16(22)5-4-6-17(15)23/h4-10,18H,11-12H2,1-3H3,(H,24,27)(H,25,26)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(OCC=2C(Cl)=CC=CC2Cl)C=C1"}, {"compound_id": 3223631, "pref_name": "ETHYL 3-METHOXY-4-OXOPIPERIDINE-1-CARBOXYLATE", "inchikey": "WDPDIPXYVCLBCI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15NO4/c1-3-14-9(12)10-5-4-7(11)8(6-10)13-2/h8H,3-6H2,1-2H3", "smiles": "O=C(OCC)N1CCC(=O)C(OC)C1"}, {"compound_id": 3230678, "pref_name": "9-(9,10-DIHYDROACRIDIN-9-YL)-9,10-DIHYDROACRIDINE (VI)", "inchikey": "PWBKDZWODDXCDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N2/c1-5-13-21-17(9-1)25(18-10-2-6-14-22(18)27-21)26-19-11-3-7-15-23(19)28-24-16-8-4-12-20(24)26/h1-16,25-28H", "smiles": "N1c2ccccc2C(C2c3ccccc3Nc3ccccc23)c2ccccc12"}, {"compound_id": 3250505, "pref_name": "PLATENSIMYCIN", "inchikey": "CSOMAHTTWTVBFL-OFBLZTNGSA-N", "inchi": "InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1", "smiles": "C[C@@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O)O2"}, {"compound_id": 3256362, "pref_name": "4-(4-PHENYLBUTYL)PIPERIDIN-4-OL", "inchikey": "QCBYJMVCSOPSMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO/c17-15(10-12-16-13-11-15)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,16-17H,4-5,8-13H2", "smiles": "OC1(CCCCc2ccccc2)CCNCC1"}, {"compound_id": 3250490, "pref_name": "N-[3-(DIETHYLAMINO)PROPYL]-4-ETHOXYBENZAMIDE MONOHYDROCHLORIDE", "inchikey": "BOGKQHXCXNSGJI-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26N2O2.ClH/c1-4-18(5-2)13-7-12-17-16(19)14-8-10-15(11-9-14)20-6-3;/h8-11H,4-7,12-13H2,1-3H3,(H,17,19);1H", "smiles": "Cl.O=C(NCCCN(CC)CC)C1=CC=C(OCC)C=C1"}, {"compound_id": 3241358, "pref_name": "TP_7791", "inchikey": "BTPIGYHXNMNBSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22O3/c1-9(18)11-7-13-14(8-12(11)15(19)20)17(5,6)10(2)16(13,3)4/h7-8,10H,1-6H3,(H,19,20)", "smiles": "CC1C(C)(C)c2cc(C(C)=O)c(cc2C1(C)C)C(O)=O"}, {"compound_id": 3430803, "pref_name": "DEHYDROOCOTEINE", "inchikey": "NKLJXRAXPUMTJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO5/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20/h7-9H,5-6,10H2,1-4H3", "smiles": "COc1cc2cc3N(C)CCc4c(OC)c5OCOc5c(c2cc1OC)c34"}, {"compound_id": 3236359, "pref_name": "A,A-DIPHENYLPYRROLIDINE-1-PROPANOL", "inchikey": "KSWXNEXJRXELBA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H23NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1-6,9-12,21H,7-8,13-16H2", "smiles": "OC(C=1C=CC=CC1)(C=2C=CC=CC2)CCN3CCCC3"}, {"compound_id": 3439628, "pref_name": "3-(4-CHLOROPHENYL)-9-HYDROXY-4-IMINO-9-MORPHOLIN-4-YL-3,4,6,7,9,9A-HEXAHYDRO-1H-PYRIMIDO[5,4-A]PYRROLIZINE-2(5H)-ONE", "inchikey": "OIYCORZMHZVOLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN5O3/c20-12-3-5-13(6-4-12)25-17(21)15-14-2-1-7-24(14)19(27,16(15)22-18(25)26)23-8-10-28-11-9-23/h3-6,16,21,27H,1-2,7-11H2,(H,22,26)", "smiles": "OC1(C2NC(=O)N(C(=N)C2=C3CCCN13)c4ccc(Cl)cc4)N5CCOCC5"}, {"compound_id": 3460391, "pref_name": "5-(3-PHENYL-ACRYLOYL)-2-THIOXO-DIHYDRO-PYRIMIDINE-4,6-DIONE", "inchikey": "GLTJCKKZZLKRAJ-VOTSOKGWSA-N", "inchi": "InChI=1S/C13H10N2O3S/c16-9(7-6-8-4-2-1-3-5-8)10-11(17)14-13(19)15-12(10)18/h1-7,10H,(H2,14,15,17,18,19)/b7-6+", "smiles": "O=C(\\C=C\\c1ccccc1)C2C(=O)NC(=S)NC2=O"}, {"compound_id": 2324945, "pref_name": "EGANELISIB", "inchikey": "XUMALORDVCFWKV-IBGZPJMESA-N", "inchi": "InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1", "smiles": "C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1"}, {"compound_id": 2320440, "pref_name": "AEE-788", "inchikey": "OONFNUWBHFSNBT-HXUWFJFHSA-N", "inchi": "InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1", "smiles": "CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1"}, {"compound_id": 3451215, "pref_name": "DIETHYL4-(4-(3-(2,5-DIFLUOROPHENYL)UREIDO)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "UKYDQSIPSQRRQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27F2N3O5/c1-5-35-24(32)21-14(3)29-15(4)22(25(33)36-6-2)23(21)16-7-10-18(11-8-16)30-26(34)31-20-13-17(27)9-12-19(20)28/h7-13,23,29H,5-6H2,1-4H3,(H2,30,31,34)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2)C(=O)OCC)C"}, {"compound_id": 3459918, "pref_name": "7'-AMINO-2,2',4'-TRIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE", "inchikey": "CWCMLVCBMPOSHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9N5O4/c16-5-7-10(17)24-12-9(11(21)19-14(23)20-12)15(7)6-3-1-2-4-8(6)18-13(15)22/h1-4H,17H2,(H,18,22)(H2,19,20,21,23)", "smiles": "NC1=C(C#N)C2(C(=O)Nc3ccccc23)C4=C(NC(=O)NC4=O)O1"}, {"compound_id": 3252674, "pref_name": "P-METHOXYBENZYL P-ANISATE", "inchikey": "PUXJRQHDLYGOCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O4/c1-18-14-7-3-12(4-8-14)11-20-16(17)13-5-9-15(19-2)10-6-13/h3-10H,11H2,1-2H3", "smiles": "COc1ccc(COC(=O)c2ccc(OC)cc2)cc1"}, {"compound_id": 3249345, "pref_name": "N,N-DIMETHYLACETAMIDE", "inchikey": "FXHOOIRPVKKKFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3", "smiles": "CN(C)C(C)=O"}, {"compound_id": 3229123, "pref_name": "2-(BROMOMETHYL)-2,3-DIHYDRO-1,4-BENZODIOXIN", "inchikey": "QYLFKNVZIFTCIY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9BrO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2", "smiles": "BrCC1OC=2C=CC=CC2OC1"}, {"compound_id": 3243805, "pref_name": "DIFENOXIMIDE", "inchikey": "FTOLAXZXUUHQQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H31N3O4/c33-24-32(26-12-6-2-7-13-26,27-14-8-3-9-15-27)20-23-34-21-18-31(19-22-34,25-10-4-1-5-11-25)30(38)39-35-28(36)16-17-29(35)37/h1-15H,16-23H2", "smiles": "O=C1CCC(=O)N1OC(=O)C2(CCN(CC2)CCC(C#N)(c3ccccc3)c4ccccc4)c5ccccc5"}, {"compound_id": 3249508, "pref_name": "6,9A-DIMETHYL-3-METHYLIDENEDECAHYDROAZULENO[4,5-B]FURAN-2,9-DIONE (DAMSIN)", "inchikey": "HPJYKMSFRBJOSW-JHSUYXJUSA-N", "inchi": "InChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1", "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C"}, {"compound_id": 3212837, "pref_name": "5-THIAZOLEACETIC ACID, 2-MERCAPTO-4-METHYL-", "inchikey": "KYBOCQHDFLVQIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2S2/c1-3-4(2-5(8)9)11-6(10)7-3/h2H2,1H3,(H,7,10)(H,8,9)", "smiles": "Cc1c(CC(=O)O)sc(=S)[nH]1"}, {"compound_id": 3197454, "pref_name": "P,P'-DIAZIDOSTILBENE", "inchikey": "HWEONUWVYWIJPF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10N6/c15-19-17-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)18-20-16/h1-10H", "smiles": "N#N=NC1=CC=C(C=C1)C=CC2=CC=C(N=N#N)C=C2"}, {"compound_id": 3204587, "pref_name": "BENZONITRILE, 2,2'-(1,4-PHENYLENEDI-2,1-ETHENEDIYL)BIS-", "inchikey": "RBABXJPJIHMBBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2/c25-17-23-7-3-1-5-21(23)15-13-19-9-11-20(12-10-19)14-16-22-6-2-4-8-24(22)18-26/h1-16H/b15-13+,16-14+", "smiles": "N#Cc1c(/C=C/c2ccc(/C=C/c3c(cccc3)C#N)cc2)cccc1"}, {"compound_id": 3442315, "pref_name": "9,9-DIMETHYL-12-NAPHTHALEN-2-YL-8,9,10,12-TETRAHYDRO-BENZO[A]XANTHENE-11-THIONE", "inchikey": "JQMZSOVJVVBDQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24OS/c1-29(2)16-24-28(25(31)17-29)26(21-12-11-18-7-3-4-9-20(18)15-21)27-22-10-6-5-8-19(22)13-14-23(27)30-24/h3-15,26H,16-17H2,1-2H3", "smiles": "CC1(C)CC2=C(C(c3ccc4ccccc4c3)c5c(O2)ccc6ccccc56)C(=S)C1"}, {"compound_id": 3435581, "pref_name": "N-(4-ETHOXYBENZOYL)-N'-[5-(4'-NITROPHENYL)-2-FUROYL]HYDRAZINE", "inchikey": "QFZZTIUQKCHEHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O6/c1-2-28-16-9-5-14(6-10-16)19(24)21-22-20(25)18-12-11-17(29-18)13-3-7-15(8-4-13)23(26)27/h3-12H,2H2,1H3,(H,21,24)(H,22,25)", "smiles": "CCOc1ccc(cc1)C(=O)NNC(=O)c2oc(cc2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3201966, "pref_name": "2(1H)-QUINOLINONE, 3,4-DIHYDRO-5-HYDROXY-", "inchikey": "UTTJAIFHRUAFED-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-3,11H,4-5H2,(H,10,12)", "smiles": "Oc1cccc2c1CCC(=O)N2"}, {"compound_id": 3458260, "pref_name": "[1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOL-4-YL]-(4-PYRIDIN-4-YL-PIPERAZIN-1-YL)METHANONE", "inchikey": "RPOCRTCRZBRTQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N6O/c31-24(29-15-13-28(14-16-29)20-8-11-25-12-9-20)22-18-30(21-6-2-1-3-7-21)27-23(22)19-5-4-10-26-17-19/h1-12,17-18H,13-16H2", "smiles": "O=C(N1CCN(CC1)c2ccncc2)c3cn(nc3c4cccnc4)c5ccccc5"}, {"compound_id": 3195133, "pref_name": "PATULIN", "inchikey": "ZRWPUFFVAOMMNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2", "smiles": "C1C=C2C(=CC(=O)O2)C(O1)O"}, {"compound_id": 3435674, "pref_name": "5-CHLORO-4-CYCLOHEXYL-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE", "inchikey": "IXDHPHPJYGHDLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClNOS/c15-11-7-4-8-12-14(11)16(13(17)9-18-12)10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2", "smiles": "Clc1cccc2SCC(=O)N(C3CCCCC3)c12"}, {"compound_id": 3209688, "pref_name": "RETINAL", "inchikey": "NCYCYZXNIZJOKI-OVSJKPMPSA-N", "inchi": "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+", "smiles": "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C"}, {"compound_id": 3243086, "pref_name": "2,2',3,3',4,5,6,6'-OCTABROMOBIPHENYL", "inchikey": "XWEDREXJLOGPJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br8/c13-3-1-6(16)11(19)12(20)7(3)8-9(17)4(14)2-5(15)10(8)18/h1-2H", "smiles": "BrC1=CC(Br)=C(C(Br)=C1Br)C1=C(Br)C(Br)=CC(Br)=C1Br"}, {"compound_id": 3240597, "pref_name": "PERFLUORO-1-IODOTETRADECANE", "inchikey": "MHIPPKXKESHCIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14F29I/c15-1(16,3(19,20)5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)41)2(17,18)4(21,22)6(25,26)8(29,30)10(33,34)12(37,38)14(42,43)44", "smiles": "FC(I)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2322286, "pref_name": "NORBUPRENORPHINE", "inchikey": "YOYLLRBMGQRFTN-IOMBULRVSA-N", "inchi": "InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1", "smiles": "CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1)[C@H]2O5"}, {"compound_id": 3435421, "pref_name": "OBOVATIN 5-METHYL ETHER", "inchikey": "ITOTUSMHIQFNHJ-INIZCTEOSA-N", "inchi": "InChI=1S/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3/t16-/m0/s1", "smiles": "COc1cc2OC(C)(C)C=Cc2c3O[C@@H](CC(=O)c13)c4ccccc4"}, {"compound_id": 3208279, "pref_name": "ETHYL 4-CHLORO-3-OXOBUTANOATE", "inchikey": "OHLRLMWUFVDREV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3", "smiles": "CCOC(=O)CC(=O)CCl"}, {"compound_id": 3457329, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-3-METHYLBENZENE-SULFONAMIDE", "inchikey": "QPHQDVUCQPNNNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26FN3O5S/c1-16-3-2-4-20(15-16)33(30,31)26-18-9-11-23(12-10-18)21(28)27(22(29)25-23)13-14-32-19-7-5-17(24)6-8-19/h2-8,15,18,26H,9-14H2,1H3,(H,25,29)", "smiles": "Cc1cccc(c1)S(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc4ccc(F)cc4)C3=O"}, {"compound_id": 3206549, "pref_name": "BUTANE-1,2-DITHIOL", "inchikey": "LFTMJBWNOFFSRW-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3", "smiles": "SCC(S)CC"}, {"compound_id": 3218637, "pref_name": "4-CHLORO-4'-METHYLBUTYROPHENONE", "inchikey": "FUHGFUBJUUFMSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO/c1-9-4-6-10(7-5-9)11(13)3-2-8-12/h4-7H,2-3,8H2,1H3", "smiles": "Cc1ccc(cc1)C(=O)CCCCl"}, {"compound_id": 3427660, "pref_name": "2-(4-CHLORO-1H-INDOL-3-YL)ACETIC ACID ", "inchikey": "WNCFBCKZRJDRKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)", "smiles": "OC(=O)Cc1c[nH]c2cccc(Cl)c12"}, {"compound_id": 3208679, "pref_name": "4-(DIETHYLAMINO)SALICYLIC ACID", "inchikey": "IZYRYLLQDKRMKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c1-3-12(4-2)8-5-6-9(11(14)15)10(13)7-8/h5-7,13H,3-4H2,1-2H3,(H,14,15)", "smiles": "CCN(CC)c1cc(O)c(cc1)C(=O)O"}, {"compound_id": 3246734, "pref_name": "6,6-DIMETHOXY-2,5,5-TRIMETHYLHEX-2-ENE", "inchikey": "RDHNTAXPFZIMDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-9(2)7-8-11(3,4)10(12-5)13-6/h7,10H,8H2,1-6H3", "smiles": "COC(OC)C(C)(C)CC=C(C)C"}, {"compound_id": 3432223, "pref_name": "DIMETHENAMID", "inchikey": "JLYFCTQDENRSOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3", "smiles": "COCC(C)N(C(=O)CCl)c1c(C)csc1C"}, {"compound_id": 3438685, "pref_name": "4-HYDROXY-6-METHYL-3-(2-(PIPRIDIN-1-YL)ETHYL)-TETRAHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "SSTTXDHBSSMSLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23N3OS/c1-10-9-11(16)15(12(17)13-10)8-7-14-5-3-2-4-6-14/h10-11,16H,2-9H2,1H3,(H,13,17)", "smiles": "CC1CC(O)N(CCN2CCCCC2)C(=S)N1"}, {"compound_id": 3253857, "pref_name": "5-FLUORO-O-TOLYL ISOCYANATE", "inchikey": "KRAMFLATTKXGOW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6FNO/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3", "smiles": "O=C=NC1=CC(F)=CC=C1C"}, {"compound_id": 3231976, "pref_name": "4-[(1,3-DIOXOBUTYL)AMINO]NAPHTHALENE-1-SULPHONIC ACID", "inchikey": "PRLIMMHXFBMDPL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13NO5S/c1-9(16)8-14(17)15-12-6-7-13(21(18,19)20)11-5-3-2-4-10(11)12/h2-7H,8H2,1H3,(H,15,17)(H,18,19,20)", "smiles": "O=C(NC1=CC=C(C=2C=CC=CC12)S(=O)(=O)O)CC(=O)C"}, {"compound_id": 3217588, "pref_name": "4,5-DIHYDRO-A-METHYL-2-UNDECYL-1H-IMIDAZOLE-1-ETHANOL", "inchikey": "JIFMVZQVCUSZIO-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34N2O/c1-3-4-5-6-7-8-9-10-11-12-17-18-13-14-19(17)15-16(2)20/h16,20H,3-15H2,1-2H3", "smiles": "OC(C)CN1C(=NCC1)CCCCCCCCCCC"}, {"compound_id": 3220951, "pref_name": "BTNEN [BIS (TRINITROETHYL) NITRAMINE]", "inchikey": "LNCKTXOIZCSHMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N8O14/c13-6(14)3(7(15)16,8(17)18)1-5(12(25)26)2-4(9(19)20,10(21)22)11(23)24/h1-2H2", "smiles": "[O-][N+](=O)N(CC([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O)CC([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3445957, "pref_name": "11-((4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBONYLOXY)UNDECANOIC ACID", "inchikey": "WWHJCGNAVLGRQA-DRSVJKCWSA-N", "inchi": "InChI=1S/C41H68O5/c1-36(2)23-25-41(35(45)46-27-15-13-11-9-8-10-12-14-16-34(43)44)26-24-39(6)29(30(41)28-36)17-18-32-38(5)21-20-33(42)37(3,4)31(38)19-22-40(32,39)7/h17,30-33,42H,8-16,18-28H2,1-7H3,(H,43,44)/t30-,31-,32+,33-,38-,39+,40+,41-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCCCCCCCCCCC(=O)O"}, {"compound_id": 3437200, "pref_name": "2-{4-[2-(1H-INDOL-3-YL)ETHYL]-3-(4-CHLOROBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}-N'-(4-METHOXYPHENYLMETHYLIDEN)ACETOHIDRAZIDE", "inchikey": "IHLSHOIDNWCBOD-VTNSRFBWSA-N", "inchi": "InChI=1S/C29H27ClN6O3/c1-39-24-12-8-21(9-13-24)17-32-33-28(37)19-36-29(38)35(27(34-36)16-20-6-10-23(30)11-7-20)15-14-22-18-31-26-5-3-2-4-25(22)26/h2-13,17-18,31H,14-16,19H2,1H3,(H,33,37)/b32-17+", "smiles": "COc1ccc(\\C=N\\NC(=O)CN2N=C(Cc3ccc(Cl)cc3)N(CCc4c[nH]c5ccccc45)C2=O)cc1"}, {"compound_id": 3199377, "pref_name": "1,2,3,4-TETRACHLOROBENZENE", "inchikey": "GBDZXPJXOMHESU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H", "smiles": "Clc1ccc(Cl)c(Cl)c1Cl"}, {"compound_id": 3245027, "pref_name": "2-BROMO-N-(O-TOLYL)PROPIONAMIDE", "inchikey": "GUIZTZZUXVCLHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12BrNO/c1-7-5-3-4-6-9(7)12-10(13)8(2)11/h3-6,8H,1-2H3,(H,12,13)", "smiles": "O=C(NC=1C=CC=CC1C)C(Br)C"}, {"compound_id": 3221644, "pref_name": "TRIFLUSULFURON", "inchikey": "AKTQJCBOGPBERP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N6O6S/c1-8-5-4-6-9(11(26)27)10(8)32(29,30)24-14(28)21-12-20-13(25(2)3)23-15(22-12)31-7-16(17,18)19/h4-6H,7H2,1-3H3,(H,26,27)(H2,20,21,22,23,24,28)", "smiles": "CN(C)c1nc(NC(=O)NS(=O)(=O)c2c(C)cccc2C(O)=O)nc(OCC(F)(F)F)n1"}, {"compound_id": 3453590, "pref_name": "(Z)-4-BROMO-2-CHLORO-N-(OXAZOLIDIN-2-YLIDENE)ANILINE", "inchikey": "MJYKBVJGCMDTSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8BrClN2O/c10-6-1-2-8(7(11)5-6)13-9-12-3-4-14-9/h1-2,5H,3-4H2,(H,12,13)", "smiles": "Clc1cc(Br)ccc1\\N=C/2\\NCCO2"}, {"compound_id": 3225516, "pref_name": "N-[1-(2,6-DIMETHYLPHENOXY)PROPAN-2-YL]FORMAMIDE", "inchikey": "XBXKOKJLEVOCTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-9-5-4-6-10(2)12(9)15-7-11(3)13-8-14/h4-6,8,11H,7H2,1-3H3,(H,13,14)", "smiles": "CC(COc1c(C)cccc1C)NC=O"}, {"compound_id": 3256041, "pref_name": "ZOALENE", "inchikey": "ZEFNOZRLAWVAQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)", "smiles": "Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N"}, {"compound_id": 3241277, "pref_name": "DISODIUM 2,2'-[(2-METHYL-3,6-DIOXO-1,4-CYCLOHEXADIENE-1,4-DIYL)BIS[IMINO(2-METHYL-4,1-PHENYLENE)IMINO]]BIS(5-NITROBENZENESULPHONATE)", "inchikey": "AWJHVMYRVWFPNX-UHFFFAOYSA-L", "inchi": "InChI=1/C33H28N6O12S2.2Na/c1-17-12-20(4-8-24(17)36-26-10-6-22(38(42)43)14-30(26)52(46,47)48)34-28-16-29(40)32(19(3)33(28)41)35-21-5-9-25(18(2)13-21)37-27-11-7-23(39(44)45)15-31(27)53(49,50)51;;/h4-16,34-37H,1-3H3,(H,46,47,48)(H,49,50,51);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=C(NC2=CC=C(NC3=CC=C(C=C3S(=O)(=O)[O-])[N+](=O)[O-])C(=C2)C)C(=O)C(=C1NC4=CC=C(NC5=CC=C(C=C5S(=O)(=O)[O-])[N+](=O)[O-])C(=C4)C)C"}, {"compound_id": 3455886, "pref_name": "(E)-METHYL 2-(2-CYANO-N-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)-2-(METHOXYIMINO)ACETAMIDO)ACETATE", "inchikey": "NPQBLIUYOLMIDK-RIYZIHGNSA-N", "inchi": "InChI=1S/C12H16N4O5/c1-12(2)5-9(15-21-12)16(7-10(17)19-3)11(18)8(6-13)14-20-4/h5,7H2,1-4H3/b14-8+", "smiles": "CO\\N=C(/C#N)\\C(=O)N(CC(=O)OC)C1=NOC(C)(C)C1"}, {"compound_id": 3260176, "pref_name": "2-AMINO-N-(2-CHLORO-6-METHYLPHENYL)-1,3-THIAZOLE-5-CARBOXAMIDE", "inchikey": "VVOXTERFTAJMAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClN3OS/c1-6-3-2-4-7(12)9(6)15-10(16)8-5-14-11(13)17-8/h2-5H,1H3,(H2,13,14)(H,15,16)", "smiles": "Cc1cccc(Cl)c1NC(=O)c1cnc(N)s1"}, {"compound_id": 3220787, "pref_name": "DISODIUM 5-[(2-HYDROXY-5-METHYLPHENYL)AZO]-2-[2-(4-NITRO-2-SULPHONATOPHENYL)VINYL]BENZENESULPHONATE", "inchikey": "OUYPBVXIWGMYEI-BLUOJXCYSA-L", "inchi": "InChI=1/C21H17N3O9S2.2Na/c1-13-2-9-19(25)18(10-13)23-22-16-7-5-14(20(11-16)34(28,29)30)3-4-15-6-8-17(24(26)27)12-21(15)35(31,32)33;;/h2-12,25H,1H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(C=CC2=CC=C(N=NC3=CC(=CC=C3O)C)C=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3253359, "pref_name": "1H-PYRROLE-3-CARBOXIMIDAMIDE", "inchikey": "QLILMARGWDFNHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3/c6-5(7)4-1-2-8-3-4/h1-3H,6-7H2", "smiles": "C1=CN=CC1=C(N)N"}, {"compound_id": 3223159, "pref_name": "PICROCROCIN", "inchikey": "WMHJCSAICLADIN-WYWSWGBSSA-N", "inchi": "InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1", "smiles": "CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 2321833, "pref_name": "PROXIBARBAL", "inchikey": "VNLMRPAWAMPLNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)", "smiles": "C=CCC1(CC(C)O)C(=O)NC(=O)NC1=O"}, {"compound_id": 3451061, "pref_name": "(1S,2R,3S,6S,7S,9S,10R,11S,12R,13R,15R)-2,6,9,11-TETRAHYDROXY-13-(METHOXYAMINO)-3,7,10-TRIMETHYL-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "GRRJLODUCLBTAA-DDDMDWNMSA-N", "inchi": "InChI=1S/C26H38N2O9/c1-13(2)24(33)19(35-17(30)15-8-7-11-27-15)26(28-34-6)20(4)12-23(32)21(24,5)18(36-26)25(37-23)16(29)14(3)9-10-22(20,25)31/h7-8,11,13-14,16,18-19,27-29,31-33H,9-10,12H2,1-6H3/t14-,16+,18+,19+,20-,21-,22-,23-,24+,25-,26-/m0/s1", "smiles": "CON[C@@]12O[C@@H]3[C@@](C)([C@]4(O)C[C@@]1(C)[C@@]5(O)CC[C@H](C)[C@@H](O)[C@]35O4)[C@@](O)(C(C)C)[C@H]2OC(=O)c6ccc[nH]6"}, {"compound_id": 3441984, "pref_name": "(E)-3-CHLORO-N'-((1R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-7,7A-DIHYDROISOBENZOFURAN-5(1H,3H,6H)-YLIDENE)BENZOHYDRAZIDE", "inchikey": "OBDAQUULQGLJTF-BGWGFDHBSA-N", "inchi": "InChI=1S/C21H19ClN2O4/c1-12-16(23-24-19(25)13-4-3-5-15(22)10-13)6-8-21(2)17(12)20(26)28-18(21)14-7-9-27-11-14/h3-5,7,9-11,18H,6,8H2,1-2H3,(H,24,25)/b23-16+/t18-,21+/m0/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC/C/1=N\\NC(=O)c4cccc(Cl)c4"}, {"compound_id": 3193600, "pref_name": "TETRAHYDRODAIDZEIN", "inchikey": "YOSDNAMJVOLJKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,15-18H,8H2", "smiles": "c1cc(ccc1C1COc2cc(ccc2C1O)O)O"}, {"compound_id": 3444670, "pref_name": "3-[(3-FLUOROANILINO)METHYLIDENE]-8-METHYL-2H-PYRIDO[1,2-A]-PYRIMIDINE-2,4-DIONE", "inchikey": "OWYZKMIGZJITQN-UKTHLTGXSA-N", "inchi": "InChI=1S/C16H12FN3O2/c1-10-5-6-20-14(7-10)19-15(21)13(16(20)22)9-18-12-4-2-3-11(17)8-12/h2-9,18H,1H3/b13-9+", "smiles": "CC1=CC2=NC(=O)\\C(=C/Nc3cccc(F)c3)\\C(=O)N2C=C1"}, {"compound_id": 3204840, "pref_name": "DODECANAMIDE, N-OCTYL-", "inchikey": "NBEJBMSIQHPHDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO/c1-3-5-7-9-11-12-13-14-16-18-20(22)21-19-17-15-10-8-6-4-2/h3-19H2,1-2H3,(H,21,22)", "smiles": "CCCCCCCCCCCC(=O)NCCCCCCCC"}, {"compound_id": 3228877, "pref_name": "13-ETHYL-17ALPHA-HYDROXY-18,19-DINORPREGN-4-EN-20-YN-3-ONE CYCLOBUTANECARBOXYLATE", "inchikey": "WWGTWFPUIPEHNX-UKNJCJGYSA-N", "inchi": "InChI=1S/C26H34O3/c1-3-25-14-12-21-20-11-9-19(27)16-18(20)8-10-22(21)23(25)13-15-26(25,4-2)29-24(28)17-6-5-7-17/h2,16-17,20-23H,3,5-15H2,1H3/t20-,21+,22-,23-,25-,26+/m1/s1", "smiles": "CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(OC(=O)C1CCC1)C#C"}, {"compound_id": 3197146, "pref_name": "4-PYRIDINECARBONITRILE 1-OXIDE", "inchikey": "QNCSFBSIWVBTHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4H", "smiles": "[O-][n+]1ccc(cc1)C#N"}, {"compound_id": 3201488, "pref_name": "1,2-DICHLORO-2-ETHOXYETHANE", "inchikey": "NNBUKAPOVBEMNI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Cl2O/c1-2-7-4(6)3-5/h4H,2-3H2,1H3", "smiles": "ClCC(Cl)OCC"}, {"compound_id": 3241526, "pref_name": "IMIDAZOLE-5-CARBOXYLIC ACID, 1-BENZYL-, METHYL ESTER", "inchikey": "DOTNQIPIURWNFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2/c1-16-12(15)11-7-13-9-14(11)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3", "smiles": "COC(=O)c1cncn1Cc1ccccc1"}, {"compound_id": 3246005, "pref_name": "PERFLUOROSEBACIC ACID", "inchikey": "YPCSMEGZIYWAAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H2F16O4/c11-3(12,1(27)28)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2(29)30/h(H,27,28)(H,29,30)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)=O"}, {"compound_id": 3248061, "pref_name": "TRISODIUM 6-METHYL-2-[4-[[2-OXO-1-[[(4-SULPHONATO-1-NAPHTHYL)AMINO]CARBONYL]PROPYL]AZO]-3-SULPHONATOPHENYL]BENZOTHIAZOLE-7-SULPHONATE", "inchikey": "PEEWJYPSHMSKEY-UHFFFAOYSA-K", "inchi": "InChI=1/C28H22N4O11S4.3Na/c1-14-7-9-21-25(26(14)47(41,42)43)44-28(30-21)16-8-10-20(23(13-16)46(38,39)40)31-32-24(15(2)33)27(34)29-19-11-12-22(45(35,36)37)18-6-4-3-5-17(18)19;;;/h3-13,24H,1-2H3,(H,29,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(C=2C=CC=CC12)S(=O)(=O)[O-])C(N=NC3=CC=C(C=C3S(=O)(=O)[O-])C4=NC=5C=CC(=C(C5S4)S(=O)(=O)[O-])C)C(=O)C"}, {"compound_id": 3242161, "pref_name": "47-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-PENTADECAOXAHEPTATETRACONTYL NONANOATE", "inchikey": "UXMKZJZJMLECNE-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCC"}, {"compound_id": 3440162, "pref_name": "3-(PHENYL)-5-PHENYLAMINO-6-PHENYLTHIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "HZOWBVDNEAXRIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16N4OS2/c28-21-19-20(26(23(29)30-19)17-12-6-2-7-13-17)25-22(24-16-10-4-1-5-11-16)27(21)18-14-8-3-9-15-18/h1-15H,(H,24,25)", "smiles": "O=C1N(C(=NC2=C1SC(=S)N2c3ccccc3)Nc4ccccc4)c5ccccc5"}, {"compound_id": 3231030, "pref_name": "METHYL 4-HYDROXY-2,6-DIMETHOXYBENZOATE", "inchikey": "LBECAGNUOFSIKD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O5/c1-13-7-4-6(11)5-8(14-2)9(7)10(12)15-3/h4-5,11H,1-3H3", "smiles": "O=C(OC)C=1C(OC)=CC(O)=CC1OC"}, {"compound_id": 3227424, "pref_name": "3-FLUOROBENZOYL CHLORIDE", "inchikey": "SYVNVEGIRVXRQH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4ClFO/c8-7(10)5-2-1-3-6(9)4-5/h1-4H", "smiles": "O=C(Cl)C=1C=CC=C(F)C1"}, {"compound_id": 3206120, "pref_name": "(2H10)-O-XYLENE", "inchikey": "CTQNGGLPUBDAKN-ZGYYUIRESA-N", "inchi": "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3/i1D3,2D3,3D,4D,5D,6D", "smiles": "[2H]C1=C([2H])C([2H])=C(C(=C1[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]"}, {"compound_id": 3242284, "pref_name": "2,3,4,5-TETRABROMO-6-METHYLPHENOL", "inchikey": "GGIDUULRWQOXLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Br4O/c1-2-3(8)4(9)5(10)6(11)7(2)12/h12H,1H3", "smiles": "Cc1c(O)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3193715, "pref_name": "1,6-HEXANEDIAMINE, N1,N6-BIS(1,2,2-TRIMETHYLPROPYL)-", "inchikey": "MORNPDNVUROSRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H40N2/c1-15(17(3,4)5)19-13-11-9-10-12-14-20-16(2)18(6,7)8/h15-16,19-20H,9-14H2,1-8H3", "smiles": "CC(NCCCCCCNC(C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3255085, "pref_name": "BENZAMIDE, 4-CHLORO-N-(CYANO(ETHOXY)METHYL)", "inchikey": "VLBZAQJMGULJIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN2O2/c12-10-4-2-9(3-5-10)11(15)14-8-16-7-1-6-13/h2-5H,1,7-8H2,(H,14,15)", "smiles": "Clc1ccc(cc1)C(=O)NCOCCC#N"}, {"compound_id": 3212530, "pref_name": "CHLOROTHEN", "inchikey": "XAEXSWVTEJHRMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClN3S/c1-17(2)9-10-18(14-5-3-4-8-16-14)11-12-6-7-13(15)19-12/h3-8H,9-11H2,1-2H3", "smiles": "CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1"}, {"compound_id": 3212055, "pref_name": "PALMITOYLCARNITINE", "inchikey": "XOMRRQXKHMYMOC-UHFFFAOYSA-O", "inchi": "InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1", "smiles": "CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C"}, {"compound_id": 3251947, "pref_name": "ETHANOL, 2-(2,4,6-TRIBROMOPHENOXY)-", "inchikey": "GXNDUUQGAZRKDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Br3O2/c9-5-3-6(10)8(7(11)4-5)13-2-1-12/h3-4,12H,1-2H2", "smiles": "OCCOc1c(Br)cc(Br)cc1Br"}, {"compound_id": 3227102, "pref_name": "BIOPTERIN", "inchikey": "LHQIJBMDNUYRAM-DZSWIPIPSA-N", "inchi": "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1", "smiles": "O=C2N=C(/Nc1ncc(nc12)C(O)C(O)C)N"}, {"compound_id": 3243789, "pref_name": "ETHYLENEIMINE", "inchikey": "NOWKCMXCCJGMRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2", "smiles": "C1CN1"}, {"compound_id": 3431033, "pref_name": "15-ACETYLDEOXYNIVALENOL", "inchikey": "IDGRYIRJIFKTAN-HTJQZXIKSA-N", "inchi": "InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1", "smiles": "CC(=O)OC[C@]12[C@H](O)C(=O)C(=C[C@H]1O[C@@H]3[C@H](O)C[C@@]2(C)[C@]34CO4)C"}, {"compound_id": 3459094, "pref_name": "5-(5'-FLUORO-2'-METHOXYBIPHENYL-3-YL)-3-[2-(TETRAHYDRO-2H-PYRAN-2-YLOXY)ETHYL]-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "RHJWXTAEDPJWJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN2O5/c1-27-19-9-8-17(23)14-18(19)15-5-4-6-16(13-15)21-24-25(22(26)30-21)10-12-29-20-7-2-3-11-28-20/h4-6,8-9,13-14,20H,2-3,7,10-12H2,1H3", "smiles": "COc1ccc(F)cc1c2cccc(c2)C3=NN(CCOC4CCCCO4)C(=O)O3"}, {"compound_id": 3249912, "pref_name": "2-PROPENOIC ACID, 3-(3,4,5-TRIMETHOXYPHENYL)-", "inchikey": "YTFVRYKNXDADBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+", "smiles": "COc1cc(/C=C/C(=O)O)cc(OC)c1OC"}, {"compound_id": 3211654, "pref_name": "1H-INDOLE-3-PROPIONONITRILE", "inchikey": "QZBSQJAILQLCJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4H2", "smiles": "N#CCCc1c[nH]c2c1cccc2"}, {"compound_id": 2126725, "pref_name": "FIRATEGRAST", "inchikey": "YLFZHHDVRSYTKT-NRFANRHFSA-N", "inchi": "InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1", "smiles": "CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1"}, {"compound_id": 3240605, "pref_name": "BUTYL ISOBUTYL PHTHALATE", "inchikey": "UVIVWIFUPKGWGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3", "smiles": "CCCCOC(=O)c1c(cccc1)C(=O)OCC(C)C"}, {"compound_id": 3459594, "pref_name": "(2S,4AR,8R,8AR)-4,7-DIMETHYL-2-(3,4,5-TRIMETHOXYPHENYL)-3,4,4A,5,8,8A-HEXAHYDRO-2H-CHROMENE-4,8-DIOL", "inchikey": "FLHMFQZNJJPWBH-DBKPMNDOSA-N", "inchi": "InChI=1S/C20H28O6/c1-11-6-7-13-18(17(11)21)26-16(10-20(13,2)22)12-8-14(23-3)19(25-5)15(9-12)24-4/h6,8-9,13,16-18,21-22H,7,10H2,1-5H3/t13-,16+,17-,18-,20?/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2CC(C)(O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2"}, {"compound_id": 3203811, "pref_name": "C.I. ACID ORANGE 24, MONOSODIUM SALT", "inchikey": "GQMZKIPSOYKZFR-VJDDLIIDSA-N", "inchi": "InChI=1S/C20H18N4O5S.Na/c1-12-3-8-16(13(2)11-12)22-24-19-18(25)10-9-17(20(19)26)23-21-14-4-6-15(7-5-14)30(27,28)29;/h3-11,21-22H,1-2H3,(H,27,28,29);/q;+1/p-1/b23-17-,24-19+;", "smiles": "[Na+].Cc1ccc(NN=C2C(=O)C=CC(=N/Nc3ccc(cc3)[S]([O-])(=O)=O)/C2=O)c(C)c1"}, {"compound_id": 3221472, "pref_name": "(Z)-OCT-4-ENAL", "inchikey": "ICPZCFJMCZRIPY-PLNGDYQASA-N", "inchi": "InChI=1/C8H14O/c1-2-3-4-5-6-7-8-9/h4-5,8H,2-3,6-7H2,1H3", "smiles": "O=CCCC=CCCC"}, {"compound_id": 2319676, "pref_name": "MILVETEROL", "inchikey": "BMKINZUHKYLSKI-DQEYMECFSA-N", "inchi": "InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1", "smiles": "O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O"}, {"compound_id": 3442127, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(2,4-DIMETHYLPHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "HPDGKUIMBAAZIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrClN4O/c1-10-5-6-13(11(2)8-10)21-17(24)14-9-15(18)22-23(14)16-12(19)4-3-7-20-16/h3-9H,1-2H3,(H,21,24)", "smiles": "Cc1ccc(NC(=O)c2cc(Br)nn2c3ncccc3Cl)c(C)c1"}, {"compound_id": 3223703, "pref_name": "[2-[(DIMETHOXYPHOSPHINOTHIOYL)THIO]ETHYL]CARBAMIC ACID ETHYL ESTER", "inchikey": "DVJRPESMHBHCED-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16NO4PS2/c1-4-12-7(9)8-5-6-15-13(14,10-2)11-3/h4-6H2,1-3H3,(H,8,9)", "smiles": "CCOC(=O)NCCS[P](=S)(OC)OC"}, {"compound_id": 3250556, "pref_name": "ALLYL (2S,4S)-4-BENZOYLSULFANYL-2-(DIMETHYLCARBAMOYL)PYRROLIDINE-1-CARBOXYLATE", "inchikey": "HOCDRPVUJNMBCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O4S/c1-4-10-24-18(23)20-12-14(11-15(20)16(21)19(2)3)25-17(22)13-8-6-5-7-9-13/h4-9,14-15H,1,10-12H2,2-3H3", "smiles": "CN(C)C(=O)C1CC(CN1C(=O)OCC=C)SC(=O)c1ccccc1"}, {"compound_id": 3207805, "pref_name": "1-BENZYL-4-PHENYLPIPERIDINE-4-CARBONITRILE MONOHYDROCHLORIDE", "inchikey": "SPXFNRMZPRHYRH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20N2.ClH/c20-16-19(18-9-5-2-6-10-18)11-13-21(14-12-19)15-17-7-3-1-4-8-17;/h1-10H,11-15H2;1H", "smiles": "Cl.N#CC1(C=2C=CC=CC2)CCN(CC=3C=CC=CC3)CC1"}, {"compound_id": 3220163, "pref_name": "5-CHLORO-1,3-BENZODIOXOLE", "inchikey": "ODQPZHOXLYATLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2", "smiles": "Clc1cc2c(OCO2)cc1"}, {"compound_id": 3452643, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(3-METHOXYBENZAMIDO)PROPANETHIOATE", "inchikey": "JPYFWNLNTYROGX-RBUKOAKNSA-N", "inchi": "InChI=1S/C26H27NO3S/c1-18(16-20-12-14-22(15-13-20)21-8-5-4-6-9-21)31-26(29)19(2)27-25(28)23-10-7-11-24(17-23)30-3/h4-15,17-19H,16H2,1-3H3,(H,27,28)/t18-,19+/m0/s1", "smiles": "COc1cccc(c1)C(=O)N[C@H](C)C(=O)S[C@@H](C)Cc2ccc(cc2)c3ccccc3"}, {"compound_id": 3451500, "pref_name": "(E)-2-AMINO-8-(4-HYDROXYBENZYLIDENE)-4-(4-HYDROXYPHENYL)-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILES", "inchikey": "ZYKPYLDPDFCIPQ-FOWTUZBSSA-N", "inchi": "InChI=1S/C23H20N2O3/c24-13-20-21(15-6-10-18(27)11-7-15)19-3-1-2-16(22(19)28-23(20)25)12-14-4-8-17(26)9-5-14/h4-12,21,26-27H,1-3,25H2/b16-12+", "smiles": "NC1=C(C#N)C(C2=C(O1)\\C(=C\\c3ccc(O)cc3)\\CCC2)c4ccc(O)cc4"}, {"compound_id": 2125600, "pref_name": "VINBLASTINE SULFATE", "inchikey": "KDQAABAKXDWYSZ-PNYVAJAMSA-N", "inchi": "InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1", "smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O"}, {"compound_id": 3261593, "pref_name": "BENZYL BUTYL ETHER", "inchikey": "MAYUYFCAPVDYBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3", "smiles": "CCCCOCc1ccccc1"}, {"compound_id": 3205374, "pref_name": "3'-HYDROXY-4'-METHOXYDICLOFENAC", "inchikey": "YALZBLAHGKGDMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)", "smiles": "COc1cc(Cl)c(Nc2ccccc2CC(O)=O)c(Cl)c1O"}, {"compound_id": 3254257, "pref_name": "METHYL BENZOATE", "inchikey": "QPJVMBTYPHYUOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "COC(=O)c1ccccc1"}, {"compound_id": 3228504, "pref_name": "QUINOLINE, 6-METHOXY-8-NITRO-", "inchikey": "MIMUSZHMZBJBPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O3/c1-15-8-5-7-3-2-4-11-10(7)9(6-8)12(13)14/h2-6H,1H3", "smiles": "COc1cc2cccnc2c(c1)[N+](=O)[O-]"}, {"compound_id": 3246860, "pref_name": "SODIUM 6-[(4-AMINO-2,5-XYLYL)AZO]TOLUENE-3-SULPHONATE", "inchikey": "YEDPFMFXPLLASX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17N3O3S/c1-9-8-15(11(3)7-13(9)16)18-17-14-5-4-12(6-10(14)2)22(19,20)21/h4-8H,16H2,1-3H3,(H,19,20,21)", "smiles": "O=S(=O)(O)C1=CC=C(N=NC=2C=C(C(N)=CC2C)C)C(=C1)C"}, {"compound_id": 3429670, "pref_name": "4-(7-CHLOROQUINOLIN-4-YLAMINO)PHENOL ", "inchikey": "FFAVTICKABAMSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O/c16-10-1-6-13-14(7-8-17-15(13)9-10)18-11-2-4-12(19)5-3-11/h1-9,19H,(H,17,18)", "smiles": "Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1"}, {"compound_id": 3233175, "pref_name": "ETHYL ((4-PHENYL-1-(PHENYLMETHYL)-4-PIPERIDYL)METHYL)CARBAMATE", "inchikey": "DDOMFXWZSMHVEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-2-26-21(25)23-18-22(20-11-7-4-8-12-20)13-15-24(16-14-22)17-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3,(H,23,25)", "smiles": "CCOC(=O)NCC1(CCN(Cc2ccccc2)CC1)c1ccccc1"}, {"compound_id": 3218116, "pref_name": "BIS(MYRISTOYLOXY)DIOCTYLSTANNANE", "inchikey": "BLHUPIVWFSPGQO-UHFFFAOYSA-L", "inchi": "InChI=1/2C14H28O2.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;2*1-3-5-7-8-6-4-2;/h2*2-13H2,1H3,(H,15,16);2*1,3-8H2,2H3;/q;;;;+2/p-2/rC44H88O4Sn/c1-5-9-13-17-21-23-25-27-29-31-35-39-43(45)47-49(41-37-33-19-15-11-7-3,42-38-34-20-16-12-8-4)48-44(46)40-36-32-30-28-26-24-22-18-14-10-6-2/h5-42H2,1-4H3", "smiles": "O=C(O[Sn](OC(=O)CCCCCCCCCCCCC)(CCCCCCCC)CCCCCCCC)CCCCCCCCCCCCC"}, {"compound_id": 3453337, "pref_name": "N-(4-BUTYLBENZYL)-4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "CSVXBZRGSPGMPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-4-6-7-13-8-10-14(11-9-13)12-20-18(23)17-16(19)15(5-2)21-22(17)3/h8-11H,4-7,12H2,1-3H3,(H,20,23)", "smiles": "CCCCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1"}, {"compound_id": 3218142, "pref_name": "ISOPROPYLSULPHAMIC ACID", "inchikey": "JWQSOOZHYMZRBT-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9NO3S/c1-3(2)4-8(5,6)7/h3-4H,1-2H3,(H,5,6,7)", "smiles": "O=S(=O)(O)NC(C)C"}, {"compound_id": 2127364, "pref_name": "MILADEMETAN TOSYLATE", "inchikey": "NHIUKVHKLJSJEA-LINJWFRASA-N", "inchi": "InChI=1S/C30H34Cl2FN5O4.C7H8O3S/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;1-6-2-4-7(5-3-6)11(8,9)10/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);2-5H,1H3,(H,8,9,10)/t16-,20+,21+,23-,30-;/m1./s1", "smiles": "CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cc1ccc(S(=O)(=O)O)cc1"}, {"compound_id": 3241637, "pref_name": "N-(2-(4-SULFAMOYL)PHENYL)ETHYL-5-CHLORO-2-METHOXYBENZAMIDE", "inchikey": "KVWWTCSJLGHLRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN2O4S/c1-23-15-7-4-12(17)10-14(15)16(20)19-9-8-11-2-5-13(6-3-11)24(18,21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H2,18,21,22)", "smiles": "COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(N)(=O)=O"}, {"compound_id": 3230286, "pref_name": "LACTUSIDE A", "inchikey": "TZXUUTQEICXCOH-RYGBUWAXSA-N", "smiles": "C[C@H]1[C@@H]2CC/C(=CC[C@@H](/C(=C/[C@H]2OC1=O)/C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=O"}, {"compound_id": 3216733, "pref_name": "N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]-ACETAMIDE", "inchikey": "HLQLJFDIWUJMJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7F3N2O3/c1-12(14)5-2-3-7(13(15)16)6(4-5)8(9,10)11/h2-4,12H,1H3", "smiles": "C[N](=O)c1ccc(c(c1)C(F)(F)F)N(=O)=O"}, {"compound_id": 3227717, "pref_name": "2,5-DICHLORO-4-[4-[[3-[(ETHYLPHENYLAMINO)SULPHONYL]-P-TOLYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "WSQCBGZSSIUKQP-UHFFFAOYSA-N", "inchi": "InChI=1/C25H23Cl2N5O6S2/c1-4-31(18-8-6-5-7-9-18)39(34,35)22-12-17(11-10-15(22)2)28-29-24-16(3)30-32(25(24)33)21-13-20(27)23(14-19(21)26)40(36,37)38/h5-14,24H,4H2,1-3H3,(H,36,37,38)", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=C(C(=C2)S(=O)(=O)N(C=3C=CC=CC3)CC)C)C4=CC(Cl)=C(C=C4Cl)S(=O)(=O)O"}, {"compound_id": 3207311, "pref_name": "2-NAPHTHALENESULFONIC ACID, 6-[(2,4-DIAMINOPHENYL)AZO]-3-[[4-[[4-[[7-[(2,4-DIAMINOPHENYL)AZO]-1-HYDROXY-3-SULFO-2-NAPHTHALENYL]AZO]PHENYL]AMINO]-3-SULFOPHENYL]AZO]-4-HYDROXY-, TRISODIUM SALT", "inchikey": "QTFHTNFVUCUDIR-MEOBUMOMSA-K", "inchi": "InChI=1S/C44H35N13O11S3/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48/h1-21,49-50,53H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)/b54-51?,55-52+,56-41+,57-42+", "smiles": "[Na+].[Na+].[Na+].Nc1cc(N)c(cc1)N=Nc1cc2c(cc1)C=C(/C(=NNc1ccc(Nc3c(cc(N/N=C4/C(=O)c5c(ccc(c5)N=Nc5c(N)cc(N)cc5)C=C4S(=O)(=O)[O-])cc3)S(=O)(=O)[O-])cc1)/C2=O)S(=O)(=O)[O-]"}, {"compound_id": 3209687, "pref_name": "DISODIUM 2,2'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(1-METHYL-2-TRIAZENE-3,1-DIYL)]BISETHANESULPHONATE", "inchikey": "PTZTVJFXDXTSSG-UHFFFAOYSA-L", "inchi": "InChI=1/C18H22Cl2N6O6S2.2Na/c1-25(7-9-33(27,28)29)23-21-17-5-3-13(11-15(17)19)14-4-6-18(16(20)12-14)22-24-26(2)8-10-34(30,31)32;;/h3-6,11-12H,7-10H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])CCN(N=NC=1C=CC(=CC1Cl)C2=CC=C(N=NN(C)CCS(=O)(=O)[O-])C(Cl)=C2)C"}, {"compound_id": 3431192, "pref_name": "3,4-DIHYDROXYXANTHONE", "inchikey": "YFVCSEXMOBEPQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O4/c14-9-6-5-8-11(15)7-3-1-2-4-10(7)17-13(8)12(9)16/h1-6,14,16H", "smiles": "Oc1ccc2C(=O)c3ccccc3Oc2c1O"}, {"compound_id": 3258993, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENE-5-METHANOL", "inchikey": "HSPRVWPULGKMRC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c12-6-8-4-7-5-11(8)10-3-1-2-9(7)10/h7-12H,1-6H2", "smiles": "OCC1CC2CC1C3CCCC23"}, {"compound_id": 3239948, "pref_name": "BUTAMISOLE", "inchikey": "YWDWYOALXURQPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3OS/c1-10(2)14(19)16-12-5-3-4-11(8-12)13-9-18-6-7-20-15(18)17-13/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,16,19)", "smiles": "CC(C)C(=O)Nc1cccc(c1)C2CN3CCSC3=N2"}, {"compound_id": 3259620, "pref_name": "DESMETHYLRABEPRAZOLE-THIOETHER", "inchikey": "WKTPBAPTLLDMKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O2S/c1-12-15(18-8-7-16(12)22-10-4-9-21)11-23-17-19-13-5-2-3-6-14(13)20-17/h2-3,5-8,21H,4,9-11H2,1H3,(H,19,20)", "smiles": "Cc1c(CSc2nc3ccccc3[nH]2)nccc1OCCCO"}, {"compound_id": 3254429, "pref_name": "6-CHLOROPICOLINIC ACID", "inchikey": "ZLKMOIHCHCMSFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)", "smiles": "OC(=O)c1cccc(Cl)n1"}, {"compound_id": 3227628, "pref_name": "BETA-LAPACHONE", "inchikey": "QZPQTZZNNJUOLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3", "smiles": "CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C"}, {"compound_id": 3256866, "pref_name": "3,7-DIMETHYLOCT-6-EN-1-YL ETHYL ETHANEDIOATE", "inchikey": "VCHQSPDXMJAXJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O4/c1-5-17-13(15)14(16)18-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3", "smiles": "CCOC(=O)C(=O)OCCC(C)CCC=C(C)C"}, {"compound_id": 3260349, "pref_name": "IROLAPRIDE", "inchikey": "XTJJMMJFYXQXOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28N2O3/c1-4-7-17(22)14-9-10-18(24-3)16(12-14)19(23)20-13-15-8-6-11-21(15)5-2/h9-10,12,15H,4-8,11,13H2,1-3H3,(H,20,23)", "smiles": "CCCC(=O)c1ccc(OC)c(c1)C(=O)NCC2CCCN2CC"}, {"compound_id": 3217787, "pref_name": "2,4,4-TRIMETHYLPENTAN-2-YL 2,2-DIMETHYLPROPANEPEROXOATE", "inchikey": "MUOYRBYBTJDAOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O3/c1-11(2,3)9-13(7,8)16-15-10(14)12(4,5)6/h9H2,1-8H3", "smiles": "CC(C)(C)CC(C)(C)OOC(=O)C(C)(C)C"}, {"compound_id": 2125430, "pref_name": "TESTOSTERONE CYPIONATE", "inchikey": "HPFVBGJFAYZEBE-ZLQWOROUSA-N", "inchi": "InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1"}, {"compound_id": 3428977, "pref_name": "(S)-2-FLUORO-9-(2-METHYLBUTYL)-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE ", "inchikey": "QYFNSIAHAGZNPC-NSHDSACASA-N", "inchi": "InChI=1S/C20H26FN5O3/c1-6-11(2)10-26-15(23-16-18(22)24-20(21)25-19(16)26)9-12-7-13(27-3)17(29-5)14(8-12)28-4/h7-8,11H,6,9-10H2,1-5H3,(H2,22,24,25)/t11-/m0/s1", "smiles": "CC[C@H](C)Cn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)nc(F)nc13"}, {"compound_id": 3441441, "pref_name": "(N,N',N,N')-N,N'-(3,3'-(1,3-PHENYLENEBIS(METHYLENE))BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": 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"pref_name": "2-MERCAPTO-2-METHYLPENTAN-1-OL", "inchikey": "KMWFJTAZFAREIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14OS/c1-3-4-6(2,8)5-7/h7-8H,3-5H2,1-2H3", "smiles": "CCCC(C)(CO)S"}, {"compound_id": 3217484, "pref_name": "6-NITRO-M-CRESOL", "inchikey": "NQXUSSVLFOBRSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3", "smiles": "Cc1cc(O)c(cc1)[N+](=O)[O-]"}, {"compound_id": 3250305, "pref_name": "DIHYDRO-1,1,2,3,3-PENTAMETHYL-4(5H)-INDANONE", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3", "smiles": "CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C"}, {"compound_id": 3225615, "pref_name": "METHYL DICHLOROPHOSPHATE", "inchikey": "SNVCRNWSNUUGEA-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3Cl2O2P/c1-5-6(2,3)4/h1H3", "smiles": "COP(=O)(Cl)Cl"}, {"compound_id": 2125590, "pref_name": "VENETOCLAX", "inchikey": "LQBVNQSMGBZMKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)", "smiles": "CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1"}, {"compound_id": 3251893, "pref_name": "(\u00b1)-4-FLUOROPHENYLGLYCINE", "inchikey": "JKFYKCYQEWQPTM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8FNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)", "smiles": "O=C(O)C(N)C1=CC=C(F)C=C1"}, {"compound_id": 3436069, "pref_name": "2-{[5-(4-METHOXYPHENYL)-[1,3,4]THIADIAZOL-2-YLAMINO]-METHYL}-3H-QUINAZOLIN-4-ONE", "inchikey": "WVJRCXPIYWJNAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5O2S/c1-25-12-8-6-11(7-9-12)17-22-23-18(26-17)19-10-15-20-14-5-3-2-4-13(14)16(24)21-15/h2-9H,10H2,1H3,(H,19,23)(H,20,21,24)", "smiles": 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"InChI=1S/C27H39N3O.ClH/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6;/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31);1H", "smiles": "CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1.Cl"}, {"compound_id": 3241819, "pref_name": "1,1'-[ISOPROPYLIDENEBIS(P-PHENYLENEOXY)]BIS[3-PHENOXYPROPAN-2-OL]", "inchikey": "NDNKKBFJVPZPRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C33H36O6/c1-33(2,25-13-17-31(18-14-25)38-23-27(34)21-36-29-9-5-3-6-10-29)26-15-19-32(20-16-26)39-24-28(35)22-37-30-11-7-4-8-12-30/h3-20,27-28,34-35H,21-24H2,1-2H3", "smiles": "OC(COC=1C=CC=CC1)COC2=CC=C(C=C2)C(C3=CC=C(OCC(O)COC=4C=CC=CC4)C=C3)(C)C"}, {"compound_id": 3215418, "pref_name": "DIETHYL ETHYLISOPENTYLMALONATE", "inchikey": "BSPKCYBRFKQSDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c1-6-14(10-9-11(4)5,12(15)17-7-2)13(16)18-8-3/h11H,6-10H2,1-5H3", "smiles": "CCOC(=O)C(CC)(CCC(C)C)C(=O)OCC"}, {"compound_id": 2320892, "pref_name": "THIOPROPAZATE HYDROCHLORIDE", "inchikey": 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"(E)-N'-(2-HYDROXYBENZYLIDENE)-2-(4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YLTHIO)ACETOHYDRAZIDE ", "inchikey": "MTYPNDWMMIRFMJ-ZVHZXABRSA-N", "inchi": "InChI=1S/C22H18N6O2S/c29-19-9-5-4-6-17(19)14-24-25-20(30)15-31-22-27-26-21(16-10-12-23-13-11-16)28(22)18-7-2-1-3-8-18/h1-14,29H,15H2,(H,25,30)/b24-14+", "smiles": "Oc1ccccc1\\C=N\\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4"}, {"compound_id": 3222917, "pref_name": "N-(2-FLUORENYL)-2,2,2-TRIFLUOROACETAMIDE", "inchikey": "XPHPBNGAXWJHHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F3NO/c16-15(17,18)14(20)19-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2,(H,19,20)", "smiles": "FC(F)(F)C(=O)NC1=CC2=C(C=C1)C1=CC=CC=C1C2;FC(F)(F)C(=O)Nc1ccc2c(Cc3ccccc23)c1"}, {"compound_id": 3228544, "pref_name": "3-ACETAMIDOPHENOL", "inchikey": "QLNWXBAGRTUKKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)", "smiles": "CC(=O)Nc1cccc(O)c1"}, {"compound_id": 3245484, "pref_name": "2'-NITRO-P-ACETANISIDIDE", "inchikey": "QGEGALJODPBPGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O4/c1-6(12)10-8-4-3-7(15-2)5-9(8)11(13)14/h3-5H,1-2H3,(H,10,12)", "smiles": "COc1cc(c(NC(=O)C)cc1)[N+](=O)[O-]"}, {"compound_id": 3258738, "pref_name": "SODIUM (6R-TRANS)-7-AMINO-8-OXO-3-[[[1-(SULFOMETHYL)-1H-TETRAZOL-5-YL]THIO]METHYL]-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE MONOHYDRATE", "inchikey": "TWFSLSOXBBEYMA-XLQLZSRGSA-M", "smiles": "O.N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSC1=NN=NN1CS(=O)(=O)O.[Na+]"}, {"compound_id": 3242755, "pref_name": "4'-NITROACETOACETANILIDE", "inchikey": "KCXJQNDNGLRYBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O4/c1-7(13)6-10(14)11-8-2-4-9(5-3-8)12(15)16/h2-5H,6H2,1H3,(H,11,14)", "smiles": "CC(=O)CC(=O)Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3203936, "pref_name": "1H-PYRAZOLE-4-CARBONITRILE, 3-AMINO-", "inchikey": "FFNKBQRKZRMYCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N4/c5-1-3-2-7-8-4(3)6/h2H,(H3,6,7,8)", "smiles": "Nc1c(cn[nH]1)C#N"}, {"compound_id": 3198865, "pref_name": "2-ETHYLHEPTAN-1-OL", "inchikey": "QNJAZNNWHWYOEO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-3-5-6-7-9(4-2)8-10/h9-10H,3-8H2,1-2H3", "smiles": "OCC(CC)CCCCC"}, {"compound_id": 3224034, "pref_name": "N,N'-(IMINODIETHYLENE)BIS(DODECANAMIDE)", "inchikey": "BGEMFQCZIBYDGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H57N3O2/c1-3-5-7-9-11-13-15-17-19-21-27(32)30-25-23-29-24-26-31-28(33)22-20-18-16-14-12-10-8-6-4-2/h29H,3-26H2,1-2H3,(H,30,32)(H,31,33)", "smiles": "CCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCC"}, {"compound_id": 3236611, "pref_name": "SODIUM 4-NITRO-2-STILBENESULPHONATE", "inchikey": "MBOXOIPGVJIOIL-UHDJGPCESA-M", "inchi": "InChI=1/C14H11NO5S.Na/c16-15(17)13-9-8-12(14(10-13)21(18,19)20)7-6-11-4-2-1-3-5-11;/h1-10H,(H,18,19,20);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(C=CC=2C=CC=CC2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3245384, "pref_name": "SODIUM 5-(AMINOSULPHONYL)-2-[7-(DIETHYLAMINO)-2-OXO-2H-1-BENZOPYRAN-3-YL]BENZOXAZOLESULPHONATE", "inchikey": "YYMUVSVWZRFULJ-UHFFFAOYSA-M", "inchi": "InChI=1/C20H21N3O8S2.Na/c1-3-23(4-2)13-6-5-12-9-15(19(24)30-18(12)10-13)20(33(27,28)29)22-16-11-14(32(21,25)26)7-8-17(16)31-20;/h5-11,22H,3-4H2,1-2H3,(H2,21,25,26)(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C1OC=2C=C(C=CC2C=C1C3(OC4=CC=C(C=C4N3)S(=O)(=O)N)S(=O)(=O)[O-])N(CC)CC"}, {"compound_id": 3214392, "pref_name": "L-3373", "inchikey": "PNFMEGSMKIHDFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3", "smiles": "CCCCc1c(C(=O)c2cc(I)c(O)c(I)c2)c2c(o1)cccc2"}, {"compound_id": 3212435, "pref_name": "DISODIUM 3-[[4-(ACETYLAMINO)PHENYL]AZO]-4-AMINO-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "OJIOURLXQNHTHO-UHFFFAOYSA-L", "inchi": "InChI=1/C24H20N6O8S2.2Na/c1-13(31)26-15-7-9-17(10-8-15)28-29-22-18(39(33,34)35)11-14-12-19(40(36,37)38)23(24(32)20(14)21(22)25)30-27-16-5-3-2-4-6-16;;/h2-12,32H,25H2,1H3,(H,26,31)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C(N)=C3C(O)=C(N=NC=4C=CC=CC4)C(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3456836, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-ETHOXYBENZOIC ACID", "inchikey": "WAINREHATCVFJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O6/c1-4-22-9-6-5-7-10(13(9)14(18)19)23-15-16-11(20-2)8-12(17-15)21-3/h5-8H,4H2,1-3H3,(H,18,19)", "smiles": "CCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O"}, {"compound_id": 3261309, "pref_name": "DIURON", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)", "smiles": "c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl"}, {"compound_id": 3259565, "pref_name": "2-BUTENOIC ACID, 1-ETHYL-2-METHYLPROPYL ESTER, (2E)-", "inchikey": "PVADUHPHJRAAIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-5-7-10(11)12-9(6-2)8(3)4/h5,7-9H,6H2,1-4H3", "smiles": "CCC(OC(=O)C=CC)C(C)C"}, {"compound_id": 3210488, "pref_name": "4-CHLOROPHENYL METHYLCARBAMATE", "inchikey": "WMMQJAQJAPXWDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c1-10-8(11)12-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,11)", "smiles": "CN=C(/O)Oc1ccc(Cl)cc1"}, {"compound_id": 3240732, "pref_name": "VINCAWAJINE", "inchikey": "NVBKJHMKBGTOJC-DMXWBCTRSA-N", "smiles": "C[C@H]1C([C@@H]2CC3N1[C@@H]4[C@H]2[C@H](C5(C4)C3=NC6=C5C=C(C=C6)OC)OC(=O)C)COC(=O)C"}, {"compound_id": 3237398, "pref_name": "1,3-PROPANEDIYL BISMETHACRYLATE", "inchikey": "HTWRFCRQSLVESJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O4/c1-8(2)10(12)14-6-5-7-15-11(13)9(3)4/h1,3,5-7H2,2,4H3", "smiles": "O=C(OCCCOC(=O)C(=C)C)C(=C)C"}, {"compound_id": 3223950, "pref_name": "THIODINAPHTHALENE-1,2-DIYL TETRAKIS(6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE)", "inchikey": "XXWYRRDOSKYJJY-UHFFFAOYSA-N", "inchi": "InChI=1/C60H30N8O16S5/c61-65-43-25-21-35-39(53(43)69)13-5-17-49(35)86(73,74)81-57-33-11-3-1-9-31(33)29-47(59(57)83-88(77,78)51-19-7-15-41-37(51)23-27-45(67-63)55(41)71)85-48-30-32-10-2-4-12-34(32)58(82-87(75,76)50-18-6-14-40-36(50)22-26-44(66-62)54(40)70)60(48)84-89(79,80)52-20-8-16-42-38(52)24-28-46(68-64)56(42)72/h1-30H", "smiles": "[N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OC=3C(SC4=CC=5C=CC=CC5C(OS(=O)(=O)C=6C=CC=C7C(=O)C(=[N+]=[N-])C=CC76)=C4OS(=O)(=O)C=8C=CC=C9C(=O)C(=[N+]=[N-])C=CC98)=CC=%10C=CC=CC%10C3OS(=O)(=O)C=%11C=CC=C%12C(=O)C(=[N+]=[N-])C=CC%12%11)C1=O"}, {"compound_id": 3247148, "pref_name": "SODIUM 3-PYRIDYLPROPYLSULPHONATE", "inchikey": "UHMHHZVZTQTRBR-UHFFFAOYSA-M", "inchi": "InChI=1/C8H11NO3S.Na/c10-13(11,12)7-3-5-8-4-1-2-6-9-8;/h1-2,4,6H,3,5,7H2,(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCC1=NC=CC=C1"}, {"compound_id": 3207928, "pref_name": "3-AMINOPENTANENITRILE", "inchikey": "FVPPLRDSFQDFLX-UHFFFAOYNA-N", "inchi": "InChI=1S/C5H10N2/c1-2-5(7)3-4-6/h5H,2-3,7H2,1H3/t5-/m0/s1", "smiles": "CCC(N)CC#N"}, {"compound_id": 3229126, "pref_name": "(5-HYDROXY-4-OXO-4H-PYRAN-2-YL)METHYL N-METHYL-N-(1-OXODODECYL)AMINOACETATE", "inchikey": "MMHPAYMHNWFIQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33NO6/c1-3-4-5-6-7-8-9-10-11-12-20(25)22(2)14-21(26)28-15-17-13-18(23)19(24)16-27-17/h13,16,24H,3-12,14-15H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)N(C)CC(=O)OCc1cc(=O)c(O)co1"}, {"compound_id": 3208747, "pref_name": "3-ALLYL-5,5-DIMETHYL-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "SHWHBFYMRFDNDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2OS/c1-4-5-10-6(11)8(2,3)9-7(10)12/h4H,1,5H2,2-3H3,(H,9,12)", "smiles": "CC1(C)NC(=S)N(CC=C)C1=O"}, {"compound_id": 2129857, "pref_name": "NETUPITANT", "inchikey": "WAXQNWCZJDTGBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3", "smiles": "Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1"}, {"compound_id": 3259687, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-(2-METHYLPHENYL)-", "inchikey": "FBLAHUMENIHUGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO2/c1-12-6-2-5-9-16(12)19-18(21)15-10-13-7-3-4-8-14(13)11-17(15)20/h2-11,20H,1H3,(H,19,21)", "smiles": "Cc1ccccc1NC(=O)c1cc2ccccc2cc1O"}, {"compound_id": 3224740, "pref_name": "2-BUTYL-1-(4-BROMOBENZYL)-4-CHLORO-5-(HYDROXYMETHYL)-1H-IMIDAZOLE", "inchikey": "LOSZLEJFCKVKOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18BrClN2O/c1-2-3-4-14-18-15(17)13(10-20)19(14)9-11-5-7-12(16)8-6-11/h5-8,20H,2-4,9-10H2,1H3", "smiles": "CCCCc1nc(Cl)c(CO)n1Cc1ccc(Br)cc1"}, {"compound_id": 3440933, "pref_name": "2-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-FLUOROPHENYL)-3-(TRIMETHYLSILYL)PROPANENITRILE", "inchikey": "FZIOXGIYHUQMMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19FN4Si/c1-21(2,3)10-15(8-17,9-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,9-10H2,1-3H3", "smiles": "C[Si](C)(C)CC(Cn1cncn1)(C#N)c2ccc(F)cc2"}, {"compound_id": 3209272, "pref_name": "2-CYCLOHEXYL-4-NITROPHENOL", "inchikey": "JXGVRKOUPGWANZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c14-12-7-6-10(13(15)16)8-11(12)9-4-2-1-3-5-9/h6-9,14H,1-5H2", "smiles": "Oc1c(cc(cc1)[N+](=O)[O-])C1CCCCC1"}, {"compound_id": 3455410, "pref_name": "2-HEXYL-6-METHOXY-4-((3-METHYLPIPERIDIN-1-YL)METHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "LEVGACOZMUPNKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33NO3/c1-4-5-6-7-10-17-19(21)16(12-18(22-3)23-17)14-20-11-8-9-15(2)13-20/h12,15,17-18H,4-11,13-14H2,1-3H3", "smiles": "CCCCCCC1OC(OC)C=C(CN2CCCC(C)C2)C1=O"}, {"compound_id": 3243178, "pref_name": "AMINES, C18 SATURATED 11 EO", "inchikey": "XTQFECOOOVUIBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H83NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-42-21-23-44-25-27-46-29-31-48-33-35-50-37-39-52-40-38-51-36-34-49-32-30-47-28-26-45-24-22-43-20-18-41/h2-41H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3432940, "pref_name": "TETRACONAZOLE", "inchikey": "LQDARGUHUSPFNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2", "smiles": "FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3258839, "pref_name": "2-UNDECENE, 1-BROMO-", "inchikey": "WQPPYGIJSDTEIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21Br/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10H,2-8,11H2,1H3/b10-9+", "smiles": "CCCCCCCC/C=C/CBr"}, {"compound_id": 3454498, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-[2-(3,4,8-TRIMETHYLCOUMARIN-7-YLOXYMETHYL)PHENYL]ACETAMIDE", "inchikey": "VOJDRQXEZVPZOA-LKUDQCMESA-N", "inchi": "InChI=1S/C23H24N2O5/c1-13-14(2)23(27)30-21-15(3)19(11-10-17(13)21)29-12-16-8-6-7-9-18(16)20(25-28-5)22(26)24-4/h6-11H,12H2,1-5H3,(H,24,26)/b25-20+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc3C(=C(C)C(=O)Oc3c2C)C"}, {"compound_id": 3439449, "pref_name": "6,8-DIBROMO-2-(4-BROMOPHENYL)-2,3-DIHYDROQUINOLIN-4(1H)-ONE", "inchikey": "PLTXJSFNNGSCDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Br3NO/c16-9-3-1-8(2-4-9)13-7-14(20)11-5-10(17)6-12(18)15(11)19-13/h1-6,13,19H,7H2", "smiles": "Brc1ccc(cc1)C2CC(=O)c3cc(Br)cc(Br)c3N2"}, {"compound_id": 3203721, "pref_name": "BENZENAMINE, 2,2'-[METHYLENEBIS(THIO)]BIS-", "inchikey": "NBZBEJOKMAJWOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2S2/c14-10-5-1-3-7-12(10)16-9-17-13-8-4-2-6-11(13)15/h1-8H,9,14-15H2", "smiles": "Nc1ccccc1SCSc1c(N)cccc1"}, {"compound_id": 3430345, "pref_name": "2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)-N-(4-(TRIFLUOROMETHYL)BENZYL)PYRIMIDIN-4-AMINE ", "inchikey": "RMWPVHACDSIQRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F6N3O2S/c1-32(30,31)15-8-4-13(5-9-15)18-28-16(20(24,25)26)10-17(29-18)27-11-12-2-6-14(7-3-12)19(21,22)23/h2-10H,11H2,1H3,(H,27,28,29)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NCc3ccc(cc3)C(F)(F)F)cc(n2)C(F)(F)F"}, {"compound_id": 2124674, "pref_name": "MIDAZOLAM HYDROCHLORIDE", "inchikey": "PLYSCVSCYOQVRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClFN3.ClH/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;/h2-9H,10H2,1H3;1H", "smiles": "Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.Cl"}, {"compound_id": 3441980, "pref_name": "PERENNIPORIDE A", "inchikey": "UKDUEMGCYIGYBD-PIGZYNQJSA-N", "inchi": "InChI=1S/C17H18O7/c1-4-8-12(22-2)5-9-14(15(8)20)10(18)6-13(23-3)17(9)7-11(19)16(21)24-17/h5-6,11,19-20H,4,7H2,1-3H3/t11-,17-/m1/s1", "smiles": "CCc1c(O)c2C(=O)C=C(OC)[C@@]3(C[C@@H](O)C(=O)O3)c2cc1OC"}, {"compound_id": 3223031, "pref_name": "BICLOFIBRATE", "inchikey": "AVJLUNKLEOTKRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21Cl2NO4/c1-13(18-3-2-12-23-18)25-19(24)20(26-16-8-4-14(21)5-9-16)27-17-10-6-15(22)7-11-17/h4-11,13,18,20,23H,2-3,12H2,1H3", "smiles": "CC(OC(=O)C(Oc1ccc(Cl)cc1)Oc2ccc(Cl)cc2)C3CCCN3"}, {"compound_id": 3427403, "pref_name": "1,1,1-TRIFLUORO-3-((3-(3-ISOPROPYLPHENOXY)PHENYL)(3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)AMINO)PROPAN-2-OL ", "inchikey": "FAENVHGTAJQMHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26F7NO3/c1-17(2)19-7-4-9-21(13-19)37-22-10-5-8-20(14-22)35(16-24(36)26(30,31)32)15-18-6-3-11-23(12-18)38-27(33,34)25(28)29/h3-14,17,24-25,36H,15-16H2,1-2H3", "smiles": "CC(C)c1cccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)c1"}, {"compound_id": 3248549, "pref_name": "CGS 13945", "inchikey": "NVXFXLSOGLFXKQ-LALPHHSUSA-N", "inchi": "InChI=1S/C18H23NO5/c1-4-24-18(23)12(3)9-11(2)16(20)19-14-8-6-5-7-13(14)10-15(19)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22)/t11-,12-,15-/m1/s1", "smiles": "CCOC(=O)[C@H](C)C[C@@H](C)C(=O)N1[C@H](Cc2ccccc12)C(O)=O"}, {"compound_id": 3234359, "pref_name": "3-[(4-AMINO-2,5-DIMETHYLPHENYL)AZO]NAPHTHALENE-1,5-DISULPHONIC ACID", "inchikey": "YWYMXTLLRAYVEM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17N3O6S2/c1-10-7-16(11(2)6-15(10)19)21-20-12-8-14-13(18(9-12)29(25,26)27)4-3-5-17(14)28(22,23)24/h3-9H,19H2,1-2H3,(H,22,23,24)(H,25,26,27)", "smiles": "O=S(=O)(O)C1=CC=CC=2C1=CC(N=NC=3C=C(C(N)=CC3C)C)=CC2S(=O)(=O)O"}, {"compound_id": 3260507, "pref_name": "N-(STEAROYLOXYETHYLAMINOETHYL)STEARAMIDE", "inchikey": "IMHKFOMOEOAPQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H80N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)42-36-35-41-37-38-45-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41H,3-38H2,1-2H3,(H,42,43)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCNCCOC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3241829, "pref_name": "GLUCURONO-1,4-LACTONE ISONICOTINOYLHYDRAZONE", "inchikey": "RIRSFEMAEFVYKI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13N3O6/c16-6-8-9(7(17)12(19)21-8)20-11(6)15-14-10(18)5-1-3-13-4-2-5/h1-4,6-9,12,16-17,19H,(H,14,18)", "smiles": "O=C(NN=C1OC2C(O)C(O)OC2C1O)C=3C=CN=CC3"}, {"compound_id": 3458690, "pref_name": "2-HYDRAZINO-6-NITRO-3-BENZYL-4-OXO-3H-QUINAZOLINE", "inchikey": "VEJLSHOTLMPWOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N5O3/c16-18-15-17-13-7-6-11(20(22)23)8-12(13)14(21)19(15)9-10-4-2-1-3-5-10/h1-8H,9,16H2,(H,17,18)", "smiles": "NNC1=Nc2ccc(cc2C(=O)N1Cc3ccccc3)[N+](=O)[O-]"}, {"compound_id": 3213875, "pref_name": "TRISODIUM 7-[[4-[(2,6-DICHLORO-4-PYRIMIDINYL)AMINO]PHENYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONATE", "inchikey": "PXMNLPKAEVUAHS-UHFFFAOYSA-K", "inchi": "InChI=1/C20H13Cl2N5O9S3.3Na/c21-18-9-19(25-20(22)24-18)23-10-1-3-11(4-2-10)26-27-12-5-14-15(16(6-12)38(31,32)33)7-13(37(28,29)30)8-17(14)39(34,35)36;;;/h1-9H,(H,23,24,25)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C(=CC(N=NC3=CC=C(C=C3)NC=4N=C(Cl)N=C(Cl)C4)=CC2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3428670, "pref_name": "1-(2-(FURAN-2-YL)ETHYL)-3-(THIAZOL-2-YL)THIOUREA ", "inchikey": "HSLMRTQANDUJDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3OS2/c15-9(13-10-12-5-7-16-10)11-4-3-8-2-1-6-14-8/h1-2,5-7H,3-4H2,(H2,11,12,13,15)", "smiles": "S=C(NCCc1occc1)Nc2nccs2"}, {"compound_id": 3211982, "pref_name": "1-BROMO-4-(2-CHLOROETHOXY)BENZENE", "inchikey": "VRODDNARFBDTNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8BrClO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,5-6H2", "smiles": "ClCCOc1ccc(Br)cc1"}, {"compound_id": 3203939, "pref_name": "4-HYDROXYBENZONITRILE", "inchikey": "CVNOWLNNPYYEOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H", "smiles": "Oc1ccc(cc1)C#N"}, {"compound_id": 3224244, "pref_name": "SODIUM 3,4-DIMETHOXYPHENYLGLYOXYLATE", "inchikey": "BBHVQBQNEHFBIO-UHFFFAOYSA-M", "inchi": "InChI=1/C10H10O5.Na/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13;/h3-5H,1-2H3,(H,12,13);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C(=O)C1=CC=C(OC)C(OC)=C1"}, {"compound_id": 3213651, "pref_name": "POLY(ADIPIC ACID-CO-DIPROPYLENE GLYCOL)", "inchikey": "UFOMJVWEXUBJQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4.C6H14O3/c7-5(8)3-1-2-4-6(9)10;7-3-1-5-9-6-2-4-8/h1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2", "smiles": "OCCCOCCCO.OC(=O)CCCCC(O)=O"}, {"compound_id": 3257896, "pref_name": "N-((7-HYDROXY-4-METHYL-2-OXO-2H-1-BENZOPYRAN-8-YL)METHYL)SARCOSINE", "inchikey": "MGGUJKYUDQUTSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO5/c1-8-5-13(19)20-14-9(8)3-4-11(16)10(14)6-15(2)7-12(17)18/h3-5,16H,6-7H2,1-2H3,(H,17,18)", "smiles": "CN(CC(=O)O)Cc1c(O)ccc2c1oc(=O)cc2C"}, {"compound_id": 3240137, "pref_name": "DI-TERT-BUTYL (2S)-4-OXOPYRROLIDINE-1,2-DICARBOXYLATE", "inchikey": "MPNWQUWKRDADHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23NO5/c1-13(2,3)19-11(17)10-7-9(16)8-15(10)12(18)20-14(4,5)6/h10H,7-8H2,1-6H3", "smiles": "CC(C)(C)OC(=O)C1CC(=O)CN1C(=O)OC(C)(C)C"}, {"compound_id": 3206580, "pref_name": "N,N-DMA", "inchikey": "OBDSVYOSYSKVMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3", "smiles": "CC(CC1=CC=CC=C1)N(C)C"}, {"compound_id": 3230277, "pref_name": "2,2'-[(2,2'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[N-(4-METHOXYPHENYL)-3-OXOBUTYRAMIDE]", "inchikey": "JFXMNXSPYGVWSS-UHFFFAOYSA-N", "inchi": "InChI=1/C34H30Cl2N6O6/c1-19(43)31(33(45)37-21-5-11-25(47-3)12-6-21)41-39-23-9-15-27(29(35)17-23)28-16-10-24(18-30(28)36)40-42-32(20(2)44)34(46)38-22-7-13-26(48-4)14-8-22/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)", "smiles": "O=C(NC1=CC=C(OC)C=C1)C(N=NC=2C=CC(=C(Cl)C2)C3=CC=C(N=NC(C(=O)NC4=CC=C(OC)C=C4)C(=O)C)C=C3Cl)C(=O)C"}, {"compound_id": 3438649, "pref_name": "N2,N4-BIS(3-CHLORO-4-FLUOROPHENYL)-N6-(4-(4-CHLOROPHENYL)THIAZOL-2-YL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "KGFIIEKQYSTAIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14Cl3F2N7S/c25-13-3-1-12(2-4-13)20-11-37-24(32-20)36-23-34-21(30-14-5-7-18(28)16(26)9-14)33-22(35-23)31-15-6-8-19(29)17(27)10-15/h1-11H,(H3,30,31,32,33,34,35,36)", "smiles": "Fc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc4nc(cs4)c5ccc(Cl)cc5)n2)cc1Cl"}, {"compound_id": 3216900, "pref_name": "1H-IMIDAZOLE-2-METHANOL, ALPHA,ALPHA,1-TRIMETHYL-5-NITRO-", "inchikey": "DTHPMNDYKOSVFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3", "smiles": "[O-][N+](=O)c1cnc(n1C)C(O)(C)C"}, {"compound_id": 2126334, "pref_name": "CPI-1205", "inchikey": "HPODOLXTMDHLLC-QGZVFWFLSA-N", "inchi": "InChI=1S/C27H33F3N4O3/c1-16-13-23(37-4)21(25(35)32-16)14-31-26(36)24-18(3)34(22-8-6-5-7-20(22)24)17(2)19-9-11-33(12-10-19)15-27(28,29)30/h5-8,13,17,19H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35)/t17-/m1/s1", "smiles": "COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12"}, {"compound_id": 3238372, "pref_name": "3-FLUOROPROPENE", "inchikey": "QCMKXHXKNIOBBC-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5F/c1-2-3-4/h2H,1,3H2", "smiles": "FCC=C"}, {"compound_id": 3208041, "pref_name": "\u0392-METHYLSTYRENE", "inchikey": "QROGIFZRVHSFLM-QHHAFSJGSA-N", "smiles": "CC=CC1=CC=CC=C1"}, {"compound_id": 3458630, "pref_name": "(E)-(2,6-DIFLUOROBENZYLIDENE)-2-(2-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)THIAZOL-4-YL)ACETOHYDRAZIDE", "inchikey": "HJHBUNDZDUJRDR-HIWRWHBISA-N", "inchi": "InChI=1S/C27H21F4N5OS/c28-19-8-4-9-20(29)18(19)14-32-34-25(37)12-17-15-38-27(33-17)36-24(26-21(30)10-5-11-22(26)31)13-23(35-36)16-6-2-1-3-7-16/h1-11,14,17,24H,12-13,15H2,(H,34,37)/b32-14+", "smiles": "Fc1cccc(F)c1\\C=N\\NC(=O)CC2CSC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5"}, {"compound_id": 3444155, "pref_name": "1-(4-METHOXY-PHENYL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "PZNXMXUQUWDPOS-ZHACJKMWSA-N", "inchi": "InChI=1S/C25H29NO5/c1-26-14-12-18(13-15-26)24-23(30-4)16-22(29-3)20(25(24)31-5)10-11-21(27)17-6-8-19(28-2)9-7-17/h6-12,16H,13-15H2,1-5H3/b11-10+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2c(OC)cc(OC)c(C3=CCN(C)CC3)c2OC"}, {"compound_id": 3439949, "pref_name": "3-{5-[4-(4-PHENYL-PIPERAZIN-1-YL)-6-(QUINOLIN-8-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "NKYYPLLBBFSXNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H24N8O4S/c42-29-24(20-22-8-4-5-13-25(22)43-29)28-38-39-33(45-28)46-32-36-30(41-18-16-40(17-19-41)23-11-2-1-3-12-23)35-31(37-32)44-26-14-6-9-21-10-7-15-34-27(21)26/h1-15,20H,16-19H2", "smiles": "O=C1Oc2ccccc2C=C1c3oc(Sc4nc(Oc5cccc6cccnc56)nc(n4)N7CCN(CC7)c8ccccc8)nn3"}, {"compound_id": 3228129, "pref_name": "CARBONODITHIOIC ACID, O-(2-METHYLPROPYL) ESTER, SODIUM SALT (1:1)", "inchikey": "FLVLHHSRQUTOJM-UHFFFAOYSA-M", "inchi": "InChI=1/C5H10OS2.Na/c1-4(2)3-6-5(7)8;/h4H,3H2,1-2H3,(H,7,8);/q;+1/p-1", "smiles": "[Na+].CC(C)COC([S-])=S"}, {"compound_id": 3210401, "pref_name": "CROPROPAMIDE", "inchikey": "CYZWCBZIBJLKCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5/h6,9,11H,7-8,10H2,1-5H3", "smiles": "CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC"}, {"compound_id": 3439265, "pref_name": "2-[5-(2-FURYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1,3-BENZOTHIAZOLE-6-SULFONAMIDE", "inchikey": "WZHGWVLEEYZCGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F3N4O3S2/c16-15(17,18)13-7-10(11-2-1-5-25-11)22(21-13)14-20-9-4-3-8(27(19,23)24)6-12(9)26-14/h1-7H,(H2,19,23,24)", "smiles": "NS(=O)(=O)c1ccc2nc(sc2c1)n3nc(cc3c4occc4)C(F)(F)F"}, {"compound_id": 3248689, "pref_name": "2-METHYLBUTYL (E)-(-)-2-METHYLISOCROTONATE", "inchikey": "DEJJNOHKWLTTKE-RMKNXTFCSA-N", "inchi": "InChI=1/C10H18O2/c1-5-8(3)7-12-10(11)9(4)6-2/h6,8H,5,7H2,1-4H3", "smiles": "O=C(OCC(C)CC)C(=CC)C"}, {"compound_id": 3434688, "pref_name": "2-ETHOXYETHYL 2-CYANO-4-METHYL-3-(QUINOLIN-2-YLMETHYLAMINO)PENT-2-ENOATE", "inchikey": "QJMIDOIUYJWISE-ZZEZOPTASA-N", "inchi": "InChI=1S/C21H25N3O3/c1-4-26-11-12-27-21(25)18(13-22)20(15(2)3)23-14-17-10-9-16-7-5-6-8-19(16)24-17/h5-10,15,23H,4,11-12,14H2,1-3H3/b20-18-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc2ccccc2n1)\\C(C)C)\\C#N"}, {"compound_id": 3251578, "pref_name": "AMINES, DI-C14-18-ALKYLMETHYL", "inchikey": "KCMTVIZYKDBFFS-UHFFFAOYSA-N", "inchi": "InChI=1/C33H69N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-33H2,1-3H3", "smiles": "N(C)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC"}, {"compound_id": 3222651, "pref_name": "14-\u200bHYDROXY-\u200b6-\u200bO-\u200bMETHYL-ERYTHROMYCIN", "inchikey": "BLPFDXNVUDZBII-KNPZYKNQSA-N", "inchi": "InChI=1S/C38H69NO14/c1-18-16-37(9,48-14)32(53-35-28(42)25(39(11)12)15-19(2)49-35)21(4)29(51-26-17-36(8,47-13)31(44)24(7)50-26)22(5)34(45)52-33(23(6)40)38(10,46)30(43)20(3)27(18)41/h18-26,28-33,35,40,42-44,46H,15-17H2,1-14H3/t18-,19-,20+,21+,22-,23?,24+,25+,26+,28-,29+,30-,31+,32-,33-,35+,36-,37-,38+/m1/s1", "smiles": "CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@H](OC(=O)[C@@H]2C)C(C)O)OC)O[C@@H](C)[C@@H]1O"}, {"compound_id": 3247712, "pref_name": "(3E,5Z)-UNDECA-1,3,5-TRIENE", "inchikey": "JQQDKNVOSLONRS-STRRHFTISA-N", "inchi": "InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9-", "smiles": "C=CC=CC=CCCCCC"}, {"compound_id": 3437397, "pref_name": "2-(3-(2,4-DIMETHOXYBENZYLIDENE)-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "WUBALBPLQYHBRR-OQLLNIDSSA-N", "inchi": "InChI=1S/C21H21NO5/c1-13-5-4-6-17-20(13)22(12-19(23)24)11-15(21(17)25)9-14-7-8-16(26-2)10-18(14)27-3/h4-10H,11-12H2,1-3H3,(H,23,24)/b15-9+", "smiles": "COc1ccc(\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O)c(OC)c1"}, {"compound_id": 3431070, "pref_name": "(S)-2-(3-(4-(HYDROXYMETHYL)PHENYL)IMIDAZO[1,2-B]PYRIDAZIN-6-YLAMINO)-3-METHYLBUTAN-1-OL", "inchikey": "WEPYENACHWSGDO-OAHLLOKOSA-N", "inchi": "InChI=1S/C18H22N4O2/c1-12(2)15(11-24)20-17-7-8-18-19-9-16(22(18)21-17)14-5-3-13(10-23)4-6-14/h3-9,12,15,23-24H,10-11H2,1-2H3,(H,20,21)/t15-/m1/s1", "smiles": "CC(C)[C@@H](CO)Nc1ccc2ncc(c3ccc(CO)cc3)n2n1"}, {"compound_id": 3214385, "pref_name": "1-(2,3-DIBROMOPROPYL)-3,5-DIALLYL-1,3,5-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "JNTWOIGTWXAQNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Br2N3O3/c1-3-5-15-10(18)16(6-4-2)12(20)17(11(15)19)8-9(14)7-13/h3-4,9H,1-2,5-8H2", "smiles": "BrCC(Br)Cn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O"}, {"compound_id": 3434183, "pref_name": "R-(-)-IMAZETHAPYR", "inchikey": "XVOKUMIPKHGGTN-OAHLLOKOSA-N", "inchi": "InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)/t15-/m1/s1", "smiles": "CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(c1)C(=O)O"}, {"compound_id": 3214542, "pref_name": "TRIETHOXY[1,4,5,6,7,7-HEXACHLORO-5-NORBORNEN-2-YL]SILANE", "inchikey": "AMPGOMIFIUKMJG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18Cl6O3Si/c1-4-20-23(21-5-2,22-6-3)8-7-11(16)9(14)10(15)12(8,17)13(11,18)19/h8H,4-7H2,1-3H3", "smiles": "ClC1=C(Cl)C2(Cl)C(CC1(Cl)C2(Cl)Cl)[Si](OCC)(OCC)OCC"}, {"compound_id": 3444295, "pref_name": "2-METHOXYPHENYLHYDRAZONO-1H-TETRAZOL-5-YL-ACETONITRILE", "inchikey": "YKNXXQSHUCHGSL-MDWZMJQESA-N", "inchi": "InChI=1S/C10H9N7O/c1-18-9-5-3-2-4-7(9)12-13-8(6-11)10-14-16-17-15-10/h2-5,12H,1H3,(H,14,15,16,17)/b13-8+", "smiles": "COc1ccccc1N\\N=C(/C#N)\\c2nnn[nH]2"}, {"compound_id": 3449849, "pref_name": "(R)-1-PHENYL-3-(1-PHENYLETHYL)UREA ", "inchikey": "ABMVKTZVISYDNS-GFCCVEGCSA-N", "inchi": "InChI=1S/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-15(18)17-14-10-6-3-7-11-14/h2-12H,1H3,(H2,16,17,18)/t12-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccccc1)c2ccccc2"}, {"compound_id": 3431314, "pref_name": "GILLETINE", "inchikey": "JDYVOSPQSXHMKP-BBMPLOMVSA-N", "inchi": "InChI=1S/C35H34N2O7/c1-37-13-11-22-18-29(40-3)33-34-31(22)25(37)15-20-6-9-27(39-2)28(16-20)41-23-7-4-19(5-8-23)14-24-30-21(10-12-36-24)17-26(38)32(42-34)35(30)44-43-33/h4-9,16-18,24-25,36,38H,10-15H2,1-3H3/t24?,25-/m0/s1", "smiles": "COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c5ooc6c7C(Cc8ccc(Oc1c2)cc8)NCCc7cc(O)c6oc5c34"}, {"compound_id": 3198888, "pref_name": "DISODIUM 3-METHYL-5-[(4-SULPHONATOPHENYL)AZO]SALICYLATE", "inchikey": "HSMKYUPVPFDCDV-UHFFFAOYSA-L", "inchi": "InChI=1/C14H12N2O6S.2Na/c1-8-6-10(7-12(13(8)17)14(18)19)16-15-9-2-4-11(5-3-9)23(20,21)22;;/h2-7,17H,1H3,(H,18,19)(H,20,21,22);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)S(=O)(=O)[O-])=CC(=C1O)C"}, {"compound_id": 3253200, "pref_name": "TRISODIUM 8-[[4-[(4-AMINOPHENYL)AZO]-6-SULPHONATONAPHTHYL]AZO]-5-[(2-HYDROXY-7-SULPHONATONAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "HVSPKSXGBRIJIN-UHFFFAOYSA-K", "inchi": "InChI=1/C36H25N7O10S3.3Na/c37-21-3-5-22(6-4-21)38-39-33-14-12-31(26-10-8-24(18-29(26)33)55(48,49)50)40-41-34-15-13-32(27-11-9-25(19-30(27)34)56(51,52)53)42-43-36-28-17-23(54(45,46)47)7-1-20(28)2-16-35(36)44;;;/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(N=NC4=C(O)C=CC5=CC=C(C=C54)S(=O)(=O)[O-])C=6C=CC(=CC36)S(=O)(=O)[O-])=CC=C(N=NC7=CC=C(N)C=C7)C2C1"}, {"compound_id": 3250832, "pref_name": "(2S,3S,4S,5R)-6-[4-[4-[(2S)-2-AMINO-2-CARBOXYETHYL]-2,6-DIIODOPHENOXY]-2-IODOPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "YYFGGGCINNGOLE-UYJXKVRSSA-N", "inchi": "InChI=1S/C21H20I3NO10/c22-9-6-8(33-17-10(23)3-7(4-11(17)24)5-12(25)19(29)30)1-2-13(9)34-21-16(28)14(26)15(27)18(35-21)20(31)32/h1-4,6,12,14-16,18,21,26-28H,5,25H2,(H,29,30)(H,31,32)/t12-,14-,15-,16+,18-,21?/m0/s1", "smiles": "c1cc(c(cc1Oc1c(cc(cc1I)C[C@@H](C(=O)O)N)I)I)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3459916, "pref_name": "2-AMINO-7,7-BIS(6-BROMOHEXYL)-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-3-CARBONITRILE", "inchikey": "PJFZUFAGZONGCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H35Br2N3O3/c30-15-9-3-1-7-13-28(14-8-2-4-10-16-31)17-23(35)25-24(18-28)37-26(33)21(19-32)29(25)20-11-5-6-12-22(20)34-27(29)36/h5-6,11-12H,1-4,7-10,13-18,33H2,(H,34,36)", "smiles": "NC1=C(C#N)C2(C(=O)Nc3ccccc23)C4=C(CC(CCCCCCBr)(CCCCCCBr)CC4=O)O1"}, {"compound_id": 3252385, "pref_name": "4-CHLORO-2H-1-BENZOPYRAN-2-ONE", "inchikey": "RKEYJFRSDLEQIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5ClO2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H", "smiles": "Clc1cc(=O)oc2ccccc12"}, {"compound_id": 3209700, "pref_name": "(+)-CATECHIN 3-GALLATE", "inchikey": "LSHVYAFMTMFKBA-PZJWPPBQSA-N", "inchi": "InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1", "smiles": "C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O"}, {"compound_id": 3209461, "pref_name": "ALPHA-CYCLOPROPYLSTYRENE", "inchikey": "VQBRSCDCSOKQHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12/c1-9(11-7-8-11)10-5-3-2-4-6-10/h2-6,11H,1,7-8H2", "smiles": "C=C(C1CC1)c1ccccc1"}, {"compound_id": 3449309, "pref_name": "3-IODO-N2-ISOPROPYL-N1-(2-METHYL-4-(PERFLUOROPROPAN-2-YL)PHENYL)PHTHALAMIDE", "inchikey": "LCKSCZRIDVECQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18F7IN2O2/c1-10(2)30-18(33)16-13(5-4-6-14(16)29)17(32)31-15-8-7-12(9-11(15)3)19(22,20(23,24)25)21(26,27)28/h4-10H,1-3H3,(H,30,33)(H,31,32)", "smiles": "CC(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(cc2C)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3223856, "pref_name": "2-[3-[4-(3-CHLOROPHENYL)PIPERAZIN-1-YL]PROPYL]-4-ETHYL-5-(1-HYDROXYETHYL)-1,2,4-TRIAZOL-3-ONE", "inchikey": "WLVZLZINXQKTMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN5O2/c1-3-24-18(15(2)26)21-25(19(24)27)9-5-8-22-10-12-23(13-11-22)17-7-4-6-16(20)14-17/h4,6-7,14-15,26H,3,5,8-13H2,1-2H3", "smiles": "CCn1c(C(C)O)nn(CCCN2CCN(CC2)c2cccc(c2)Cl)c1=O"}, {"compound_id": 3195308, "pref_name": "G-NONALACTONE", "inchikey": "OALYTRUKMRCXNH-UHFFFAOYSA-N", "smiles": "CCCCCC1CCC(O1)=O"}, {"compound_id": 3439561, "pref_name": "6-BROMO-3-(4-(3-CHLORO-2-(4-(DIMETHYLAMINO)PHENYL)-4-OXOAZETIDIN-1-YL)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "MBARHZREGNNHPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H29BrCl3N5O2/c1-45(2)25-13-10-22(11-14-25)36-34(42)38(49)47(36)27-17-15-26(16-18-27)46-33(43-32-19-12-24(39)21-28(32)37(46)48)20-23-6-3-4-9-31(23)44-35-29(40)7-5-8-30(35)41/h3-19,21,34,36,44H,20H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl"}, {"compound_id": 3236739, "pref_name": "1H,1H-PERFLUOROOCTYLAMINE", "inchikey": "HZCZXRSVKNFILZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F15N/c9-2(10,1-24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1,24H2", "smiles": "NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2321357, "pref_name": "E-7820", "inchikey": "LWGUASZLXHYWIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3", "smiles": "Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12"}, {"compound_id": 3235338, "pref_name": "BENZENE, 1-(DIMETHOXYMETHYL)-4-METHYL-", "inchikey": "MKZGLAOLSFUPRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-8-4-6-9(7-5-8)10(11-2)12-3/h4-7,10H,1-3H3", "smiles": "COC(OC)c1ccc(C)cc1"}, {"compound_id": 3211229, "pref_name": "SODIUM [(1-OXOALLYL)AMINO]DODECANE-1-SULPHONATE", "inchikey": "YTCPCFMBWJUMRH-UHFFFAOYSA-M", "inchi": "InChI=1/C15H29NO4S.Na/c1-3-5-6-7-8-9-10-11-12-13-15(21(18,19)20)16-14(17)4-2;/h4,15H,2-3,5-13H2,1H3,(H,16,17)(H,18,19,20);/q;+1/p-1", "smiles": "[Na+].O=C(C=C)NC(CCCCCCCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3227009, "pref_name": "2H-PYRANO[2,3-B]PYRIDIN-2-ONE, 4-METHYL-7-(4-MORPHOLINYL)-", "inchikey": "UGHFUCYBDDPFJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3/c1-9-8-12(16)18-13-10(9)2-3-11(14-13)15-4-6-17-7-5-15/h2-3,8H,4-7H2,1H3", "smiles": "Cc1cc(=O)oc2nc(ccc12)N1CCOCC1"}, {"compound_id": 3245367, "pref_name": "4-(3-CHLORO-1-ETHOXYPROPYL)TOLUENE", "inchikey": "NDNQMUPOOPOMJK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17ClO/c1-3-14-12(8-9-13)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3", "smiles": "ClCCC(OCC)C1=CC=C(C=C1)C"}, {"compound_id": 3211520, "pref_name": "ETHANOL, 2,2'-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL]IMINO]BIS-", "inchikey": "QODYUYUFBSECEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16Cl2N4O4/c17-14-9-13(22(25)26)10-15(18)16(14)20-19-11-1-3-12(4-2-11)21(5-7-23)6-8-24/h1-4,9-10,23-24H,5-8H2/b20-19+", "smiles": "OCCN(CCO)c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3456812, "pref_name": "2-METHOXY-5,5-DIPHENYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "SXWOVGWNVWYSHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16NO2PS/c1-17-19(20)16-12-15(18-19,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,16,20)", "smiles": "COP1(=S)NCC(O1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3210891, "pref_name": "[[4-[(2-CYANOETHYL)ETHYLAMINO]-2-METHYLPHENYL]METHYLENE]MALONONITRILE", "inchikey": "DLOOSWBMFRKOIU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16N4/c1-3-20(8-4-7-17)16-6-5-15(13(2)9-16)10-14(11-18)12-19/h5-6,9-10H,3-4,8H2,1-2H3", "smiles": "N#CC(C#N)=CC1=CC=C(C=C1C)N(CC)CCC#N"}, {"compound_id": 3240025, "pref_name": "4,4'-METHYLENEBIS(2,6-DICYCLOPENTYLPHENOL)", "inchikey": "TUPXVPCNMFLLOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H44O2/c34-32-28(24-9-1-2-10-24)18-22(19-29(32)25-11-3-4-12-25)17-23-20-30(26-13-5-6-14-26)33(35)31(21-23)27-15-7-8-16-27/h18-21,24-27,34-35H,1-17H2", "smiles": "Oc1c(cc(Cc2cc(C3CCCC3)c(O)c(c2)C2CCCC2)cc1C1CCCC1)C1CCCC1"}, {"compound_id": 3440804, "pref_name": "CIS-(R)-3-CHLORO-1,3-DIMETHYL-N-[1-(1-NAPTHYL)ETHYL]CYCLO-BUTANECARBOXAMIDE", "inchikey": "BQSDVJYVINAIPB-ZNOIYHFQSA-N", "inchi": "InChI=1S/C19H22ClNO/c1-13(21-17(22)18(2)11-19(3,20)12-18)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13H,11-12H2,1-3H3,(H,21,22)/t13-,18-,19+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1)c2cccc3ccccc23"}, {"compound_id": 3197158, "pref_name": "3,4-DIMETHYLHEXANE", "inchikey": "RNTWWGNZUXGTAX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18/c1-5-7(3)8(4)6-2/h7-8H,5-6H2,1-4H3", "smiles": "CCC(C)C(C)CC"}, {"compound_id": 3451911, "pref_name": "3-(3-PYRIDYL)-5-(4-CHLOROPHENYL)-4-(N-6-NITRO-1,3-BENZOTHIAZOL-2-AMINO)-4H-1,2,4-TRIAZOLE", "inchikey": "AMSKDYVAMNUOGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12ClN7O2S/c21-14-5-3-12(4-6-14)18-24-25-19(13-2-1-9-22-11-13)27(18)26-20-23-16-8-7-15(28(29)30)10-17(16)31-20/h1-11H,(H,23,26)", "smiles": "[O-][N+](=O)c1ccc2nc(Nn3c(nnc3c4cccnc4)c5ccc(Cl)cc5)sc2c1"}, {"compound_id": 3433000, "pref_name": "TYLOPHORINE P-HYDROXYBENZOIC ACID SALT", "inchikey": "PQCBTGMUNGQZCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO4.C7H6O3/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;8-6-3-1-5(2-4-6)7(9)10/h9-12,14H,5-8,13H2,1-4H3;1-4,8H,(H,9,10)", "smiles": "COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(=O)c6ccc(O)cc6"}, {"compound_id": 3212818, "pref_name": "ARILDONE", "inchikey": "DIXRMZGIJNJUGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29ClO4/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14,16H,4-10,13H2,1-3H3", "smiles": "CCC(=O)C(CCCCCCOc1ccc(OC)cc1Cl)C(=O)CC"}, {"compound_id": 2123858, "pref_name": "ERGOLOID MESYLATES", "inchikey": "PBKVEOSEPXMKDN-LZHUFOCISA-N", "inchi": "InChI=1S/C35H41N5O5.2C32H43N5O5.C31H41N5O5.4CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;4*1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);4*1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;20-,22-,24-,25+,26+,31-,32+;18?,20-,22-,24-,25+,27+,31-,32+;19-,21-,23-,24+,26+,30-,31+;;;;/m1111..../s1", "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O"}, {"compound_id": 3456139, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(3,4-DIMETHYLPHENYL)-1-METHYL-1H-PYRAZOLE", "inchikey": "QHUNWFMPFCJSBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24Cl4N2O3/c1-15-5-6-17(11-16(15)2)21-14-23(29-30(21)3)32-8-4-9-33-24-19(25)12-18(13-20(24)26)31-10-7-22(27)28/h5-7,11-14H,4,8-10H2,1-3H3", "smiles": "Cc1ccc(cc1C)c2cc(OCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nn2C"}, {"compound_id": 3241672, "pref_name": "2-ETHOXY-5-HYDRAZINOBENZENESULPHONIC ACID", "inchikey": "VNVDWWIHAKFXCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O4S/c1-2-14-7-4-3-6(10-9)5-8(7)15(11,12)13/h3-5,10H,2,9H2,1H3,(H,11,12,13)", "smiles": "CCOc1c(cc(NN)cc1)S(=O)(=O)O"}, {"compound_id": 3204775, "pref_name": "METHYL HYDROGEN OCTADECYLPHOSPHONATE", "inchikey": "OFTHYJZWGCWWPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41O3P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h3-19H2,1-2H3,(H,20,21)", "smiles": "CCCCCCCCCCCCCCCCCCP(=O)(O)OC"}, {"compound_id": 3242612, "pref_name": "PIFARNINE", "inchikey": "DVJCPEWCHQLAEH-GLHLOLHSSA-N", "inchi": "InChI=1S/C27H40N2O2/c1-22(2)7-5-8-23(3)9-6-10-24(4)13-14-28-15-17-29(18-16-28)20-25-11-12-26-27(19-25)31-21-30-26/h7,9,11-13,19H,5-6,8,10,14-18,20-21H2,1-4H3/b23-9+,24-13+", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(CC1)Cc2ccc3OCOc3c2"}, {"compound_id": 3226140, "pref_name": "SODIUM TRIDECYL PHTHALATE", "inchikey": "XMCZOEVXHZONKE-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-25-21(24)19-16-13-12-15-18(19)20(22)23/h12-13,15-16H,2-11,14,17H2,1H3,(H,22,23)", "smiles": "[Na+].CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-]"}, {"compound_id": 3454275, "pref_name": "ETHYL 4-AMINO-2-(HEXYLIMINO)-3-PHENYL-2,3-DIHYDROTHIAZOLE-5-CARBOXYLATE", "inchikey": "VMQZUIDACRWQRX-ZZEZOPTASA-N", "inchi": "InChI=1S/C18H25N3O2S/c1-3-5-6-10-13-20-18-21(14-11-8-7-9-12-14)16(19)15(24-18)17(22)23-4-2/h7-9,11-12H,3-6,10,13,19H2,1-2H3/b20-18-", "smiles": "CCCCCC\\N=C\\1/SC(=C(N)N1c2ccccc2)C(=O)OCC"}, {"compound_id": 3219369, "pref_name": "4,6-DICHLORO-O-CRESOL", "inchikey": "WJQZZLQMLJPKQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3", "smiles": "CC1=CC(Cl)=CC(Cl)=C1O"}, {"compound_id": 3215144, "pref_name": "BENZENESULFONIC ACID, DODECYL-, BRANCHED", "inchikey": "SXWJDOBQKMUGSE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O3S/c1-3-9-16(4-2)10-7-5-6-8-11-17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)", "smiles": "O=S(=O)(O)C1=CC=C(C=C1)CCCCCCC(CC)CCC"}, {"compound_id": 3204302, "pref_name": "3-((3-(DIMETHYLAMINO)PROPYL)((TRIDECAFLUOROHEXYL)SULFONYL)AMINO)-1-PROPANESULFONIC ACID", "inchikey": "XXEJCEXMBHWWLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19F13N2O5S2/c1-28(2)5-3-6-29(7-4-8-35(30,31)32)36(33,34)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h3-8H2,1-2H3,(H,30,31,32)", "smiles": "C(N([S](C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CCCN(C)C)CC[S](=O)(=O)O"}, {"compound_id": 3450493, "pref_name": "4,10-DIBROMO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "PBCIBTGXOMQYJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Br2N2/c16-12-5-1-3-10-7-18-9-19(14(10)12)8-11-4-2-6-13(17)15(11)18/h1-6H,7-9H2", "smiles": "Brc1cccc2CN3CN(Cc4cccc(Br)c34)c12"}, {"compound_id": 3200727, "pref_name": "BENZONITRILE, M-CHLORO-", "inchikey": "WBUOVKBZJOIOAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H", "smiles": "Clc1cccc(c1)C#N"}, {"compound_id": 3456623, "pref_name": "1-(2-(5-(4-CHLOROPHENYL)THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "WOQFLYRICKIROD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClN2OS/c1-15-14-26(21(27)20(15)17-7-5-4-6-8-17)23(2,3)22-25-13-19(28-22)16-9-11-18(24)12-10-16/h4-13H,14H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2ncc(s2)c3ccc(Cl)cc3)c4ccccc4"}, {"compound_id": 3196519, "pref_name": "DISULFIDE, BIS(4-CHLOROPHENYL)", "inchikey": "ZIXXRXGPBFMPFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H", "smiles": "Clc1ccc(SSc2ccc(Cl)cc2)cc1"}, {"compound_id": 3454994, "pref_name": "1,3-DICHLORO-2-(3-(4-CHLOROPHENOXY)PROPOXY)-5-(3,3-DICHLOROALLYLOXY)BENZENE", "inchikey": "SAMZOSXZAYJFPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl5O3/c19-12-2-4-13(5-3-12)24-7-1-8-26-18-15(20)10-14(11-16(18)21)25-9-6-17(22)23/h2-6,10-11H,1,7-9H2", "smiles": "ClC(=CCOc1cc(Cl)c(OCCCOc2ccc(Cl)cc2)c(Cl)c1)Cl"}, {"compound_id": 3208545, "pref_name": "3,7-DIMETHYLOCTANOIC ACID", "inchikey": "DGGBNSXAFVNQJU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-8(2)5-4-6-9(3)7-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)", "smiles": "O=C(O)CC(C)CCCC(C)C"}, {"compound_id": 3460112, "pref_name": "N-(2-MERCAPTOPHENYL)-3-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)PROPANAMIDE", "inchikey": "DOAHTPHEJKMQTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3S/c1-9-14-12(17(19)20)8-16(9)7-6-13(18)15-10-4-2-3-5-11(10)21/h2-5,8,21H,6-7H2,1H3,(H,15,18)", "smiles": "Cc1nc(cn1CCC(=O)Nc2ccccc2S)[N+](=O)[O-]"}, {"compound_id": 3441657, "pref_name": "TOLUENE-4-SULFONIC ACID 4-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER", "inchikey": "JZKGHTZTYGLPNI-SUQWISEVSA-N", "inchi": "InChI=1S/C36H33ClO11S/c1-20-5-11-24(12-6-20)49(39,40)48-23-9-7-21(8-10-23)17-44-33-26-16-29-28(46-19-47-29)15-25(26)32(36(37)27(33)18-45-35(36)38)22-13-30(41-2)34(43-4)31(14-22)42-3/h5-16,27,32-33H,17-19H2,1-4H3/t27-,32-,33+,36-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccc(OS(=O)(=O)c6ccc(C)cc6)cc5)[C@H]7COC(=O)[C@]27Cl"}, {"compound_id": 3213067, "pref_name": "2-METHOXY-5-(TRIFLUOROMETHOXY)BENZALDEHYDE", "inchikey": "ATRDCTRZAJKDPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7F3O3/c1-14-8-3-2-7(4-6(8)5-13)15-9(10,11)12/h2-5H,1H3", "smiles": "COc1ccc(OC(F)(F)F)cc1C=O"}, {"compound_id": 2128128, "pref_name": "SAPACITABINE", "inchikey": "LBGFKUUHOPIEMA-PEARBKPGSA-N", "inchi": "InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)c(=O)n1"}, {"compound_id": 3258508, "pref_name": "1,5-BIS(4-HYDROXYPHENYL)PENTA-1,4-DIEN-3-ONE", "inchikey": "FTEGUKWEUQPKIS-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14O3/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12,18-19H", "smiles": "O=C(C=CC1=CC=C(O)C=C1)C=CC2=CC=C(O)C=C2"}, {"compound_id": 3227921, "pref_name": "1-[(2-BUTOXYETHYL)AMINO]-4-HYDROXYANTHRAQUINONE", "inchikey": "VZCZOEKMIQRLJI-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21NO4/c1-2-3-11-25-12-10-21-15-8-9-16(22)18-17(15)19(23)13-6-4-5-7-14(13)20(18)24/h4-9,21-22H,2-3,10-12H2,1H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(O)C13)NCCOCCCC"}, {"compound_id": 3243397, "pref_name": "POTASSIUM INDAN-5-SULPHONATE", "inchikey": "ZUQAFPQAUPXVOS-UHFFFAOYSA-M", "inchi": "InChI=1/C9H10O3S.K/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9;/h4-6H,1-3H2,(H,10,11,12);/q;+1/p-1", "smiles": "[K+].[O-]S(=O)(=O)c1ccc2CCCc2c1"}, {"compound_id": 3452157, "pref_name": "1-(4-METHYL-CYCLOHEXYL)-3-[2-(6-NITRO-4-OXO-2-PHENYL-4H-QUINAZOLIN-3-YL)-ETHYL]-UREA", "inchikey": "BRQISHFZUSPVMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N5O4/c1-16-7-9-18(10-8-16)26-24(31)25-13-14-28-22(17-5-3-2-4-6-17)27-21-12-11-19(29(32)33)15-20(21)23(28)30/h2-6,11-12,15-16,18H,7-10,13-14H2,1H3,(H2,25,26,31)", "smiles": "CC1CCC(CC1)NC(=O)NCCN2C(=O)c3cc(ccc3N=C2c4ccccc4)[N+](=O)[O-]"}, {"compound_id": 3203329, "pref_name": "2,6-NONADIEN-1-OL, 3,7-DIMETHYL-", "inchikey": "ZEUWCZMRCKECEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8,12H,4-5,7,9H2,1-3H3/b10-6+,11-8+", "smiles": "CC/C(=C/CC/C(=C/CO)/C)/C"}, {"compound_id": 3204219, "pref_name": "N-(5-(METHYLSULPHONYL)-2-((2-NITROPHENYL)THIO)PHENYL)FORMAMIDE", "inchikey": "YTQRRMOEFNDDTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O5S2/c1-23(20,21)10-6-7-13(11(8-10)15-9-17)22-14-5-3-2-4-12(14)16(18)19/h2-9H,1H3,(H,15,17)", "smiles": "CS(=O)(=O)c1cc(NC=O)c(Sc2c(cccc2)[N+](=O)[O-])cc1"}, {"compound_id": 3449106, "pref_name": "4-ACETYL TREMETONE", "inchikey": "PBIJNGYJRVKXNV-CQSZACIVSA-N", "inchi": "InChI=1S/C15H16O4/c1-8(2)14-7-12-13(19-14)6-5-11(9(3)16)15(12)18-10(4)17/h5-6,14H,1,7H2,2-4H3/t14-/m1/s1", "smiles": "CC(=O)Oc1c2C[C@@H](Oc2ccc1C(=O)C)C(=C)C"}, {"compound_id": 3248468, "pref_name": "[D-ASP3]MC\u2010HPHR", "inchikey": "SNSOAISNMANBOH-PAAISOOGSA-N", "inchi": "InChI=1S/C52H72N10O12/c1-30(27-31(2)42(74-7)28-36-17-12-9-13-18-36)20-22-37-32(3)45(65)60-40(50(70)71)24-25-44(64)62(6)34(5)47(67)56-33(4)46(66)59-39(23-21-35-15-10-8-11-16-35)49(69)61-41(51(72)73)29-43(63)57-38(48(68)58-37)19-14-26-55-52(53)54/h8-13,15-18,20,22,27,31-33,37-42H,5,14,19,21,23-26,28-29H2,1-4,6-7H3,(H,56,67)(H,57,63)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,53,54,55)/b22-20+,30-27+/t31-,32-,33+,37-,38-,39-,40+,41+,42-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3255499, "pref_name": "PAMAQUESIDE", "inchikey": "VWMZIGBYZQUQOA-VPBLSHMLSA-N", "inchi": "InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)27-24(53-39)12-22-21-6-5-19-11-20(8-9-37(19,3)28(21)23(42)13-38(22,27)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-22,24-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19+,20?,21?,22+,24?,25-,26-,27?,28?,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39?/m1/s1", "smiles": "C[C@@H]1CCC2(OC1)OC3C[C@H]4C5CC[C@H]6CC(CC[C@]6(C)C5C(=O)C[C@]4(C)C3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O"}, {"compound_id": 2320503, "pref_name": "LERCANIDIPINE HYDROCHLORIDE", "inchikey": "WMFYOYKPJLRMJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H41N3O6.ClH/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27;/h7-19,22,30,33,37H,20-21,23H2,1-6H3;1H", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl"}, {"compound_id": 3197967, "pref_name": "(R)-(+)-FELODIPINE", "inchikey": "RZTAMFZIAATZDJ-HNNXBMFYSA-N", "inchi": "InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/t15-/m0/s1", "smiles": "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl"}, {"compound_id": 3259616, "pref_name": "OXIDOPAMINE HYDROBROMIDE", "inchikey": "MLACDGUOKDOLGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3.BrH/c9-2-1-5-3-7(11)8(12)4-6(5)10;/h3-4,10-12H,1-2,9H2;1H", "smiles": "Br.NCCC1=CC(O)=C(O)C=C1O"}, {"compound_id": 3233423, "pref_name": "2,4-DIAMINOPHENOL", "inchikey": "XIWMTQIUUWJNRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2", "smiles": "Nc1ccc(O)c(N)c1"}, {"compound_id": 3243400, "pref_name": "MILNEB (ANSI)", "inchikey": "JZFICWYCTCCINF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N4S4/c1-7-13-9(3)19-11(17)15(7)5-6-16-8(2)14-10(4)20-12(16)18/h7-10,13-14H,5-6H2,1-4H3", "smiles": "CC1NC(C)N(CCN2C(C)NC(C)SC2=S)C(=S)S1"}, {"compound_id": 3439567, "pref_name": "6-BROMO-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)-3-(4-(4-METHOXYBENZYLIDENEAMINO)PHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "HVEAREFVCCECOK-LALXJTNGSA-N", "inchi": "InChI=1S/C35H25BrCl2N4O2/c1-44-27-16-9-22(10-17-27)21-39-25-12-14-26(15-13-25)42-33(40-32-18-11-24(36)20-28(32)35(42)43)19-23-5-2-3-8-31(23)41-34-29(37)6-4-7-30(34)38/h2-18,20-21,41H,19H2,1H3/b39-21+", "smiles": "COc1ccc(\\C=N\\c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)cc1"}, {"compound_id": 3219983, "pref_name": "N-ACETYL-3-PHENYL-D-ALANINE", "inchikey": "CBQJSKKFNMDLON-SNVBAGLBSA-N", "inchi": "InChI=1/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)", "smiles": "CC(=O)N[C@H](Cc1ccccc1)C(=O)O"}, {"compound_id": 3449214, "pref_name": "4-ACETOXY-3-METHYL-2-[1(E),3(E)-1,3-NONADIENYL]-QUINOLIN", "inchikey": "JZHWTSFULIGMMM-ANVLWLQNSA-N", "inchi": "InChI=1S/C21H25NO2/c1-4-5-6-7-8-9-10-14-19-16(2)21(24-17(3)23)18-13-11-12-15-20(18)22-19/h8-15H,4-7H2,1-3H3/b9-8+,14-10+", "smiles": "CCCCC\\C=C\\C=C\\c1nc2ccccc2c(OC(=O)C)c1C"}, {"compound_id": 3443330, "pref_name": "2-((1S,2S,4AS,10AR)-7-HYDROXY-2-(HYDROXYMETHYL)-2-METHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)ACETONITRILE", "inchikey": "ZXEUHPLVPHYSNH-ZJPYXAASSA-N", "inchi": "InChI=1S/C18H23NO2/c1-18(11-20)8-6-15-14-5-3-13(21)10-12(14)2-4-16(15)17(18)7-9-19/h3,5,10,15-17,20-21H,2,4,6-8,11H2,1H3/t15-,16-,17+,18-/m1/s1", "smiles": "C[C@]1(CO)CC[C@H]2[C@@H](CCc3cc(O)ccc23)[C@@H]1CC#N"}, {"compound_id": 3429476, "pref_name": "{(1S)-5-[3-(4-CYANOPHENOXY)PROPOXY]-2,3-DIHYDRO-1H-INDEN-1-YL}ACETIC ACID ", "inchikey": "AHBPKNKENOKHET-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H21NO4/c22-14-15-2-6-18(7-3-15)25-10-1-11-26-19-8-9-20-16(12-19)4-5-17(20)13-21(23)24/h2-3,6-9,12,17H,1,4-5,10-11,13H2,(H,23,24)/t17-/m0/s1", "smiles": "OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)C#N)ccc12"}, {"compound_id": 3208190, "pref_name": "1-TETRADECYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "AESJECFMHVOYGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(20)18-17(19)21/h2-15H2,1H3,(H,18,20,21)", "smiles": "CCCCCCCCCCCCCCN1CC(=O)NC1=O"}, {"compound_id": 3262459, "pref_name": "DIPHENYLDODECANE", "inchikey": "MPUACKZXJBPMHK-UHFFFAOYSA-N", "inchi": "InChI=1/C24H34/c1-2-3-4-5-6-7-8-9-16-21-24(22-17-12-10-13-18-22)23-19-14-11-15-20-23/h10-15,17-20,24H,2-9,16,21H2,1H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2)CCCCCCCCCCC"}, {"compound_id": 3427612, "pref_name": "(S)-N-(2-(3-CHLOROPHENYL)-4-(2-METHYL-3-OXOSPIRO[ISOINDOLINE-1,4'-PIPERIDINE]-1'-YL)BUTYL)-N-METHYLBENZENESULFONAMIDE ", "inchikey": "WFIFDHURFZVODR-XMMPIXPASA-N", "inchi": "InChI=1S/C30H34ClN3O3S/c1-32(38(36,37)26-11-4-3-5-12-26)22-24(23-9-8-10-25(31)21-23)15-18-34-19-16-30(17-20-34)28-14-7-6-13-27(28)29(35)33(30)2/h3-14,21,24H,15-20,22H2,1-2H3/t24-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)N(C)C(=O)c3ccccc23)c4cccc(Cl)c4)S(=O)(=O)c5ccccc5"}, {"compound_id": 3224395, "pref_name": "3-(4-(DIMETHYLAMINO)PHENOXY)PROPAN-1-OL", "inchikey": "YCHMEDYYCJZHFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-12(2)10-4-6-11(7-5-10)14-9-3-8-13/h4-7,13H,3,8-9H2,1-2H3", "smiles": "CN(C)c1ccc(OCCCO)cc1"}, {"compound_id": 3240546, "pref_name": "PERFLUORO-4-ISOPROPOXYBUTANOIC ACID", "inchikey": "HFUCGDPRBKRBFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HF13O3/c8-2(9,1(21)22)3(10,11)7(19,20)23-4(12,5(13,14)15)6(16,17)18/h(H,21,22)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3433130, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-1-(3-HYDROXYPHENYL)-2-OXOETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "VGMALEPOANTJOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27ClN4O3S/c1-15-11-12-19(14-21(15)26)30(25(33)23-16(2)28-29-34-23)22(17-7-6-10-20(31)13-17)24(32)27-18-8-4-3-5-9-18/h6-7,10-14,18,22,31H,3-5,8-9H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3cccc(O)c3)C(=O)c4snnc4C"}, {"compound_id": 3256019, "pref_name": "N-PROPYLACETAMIDE", "inchikey": "IHPHPGLJYCDONF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO/c1-3-4-6-5(2)7/h3-4H2,1-2H3,(H,6,7)", "smiles": "CCCNC(=O)C"}, {"compound_id": 3431333, "pref_name": "4,4'-(PIPERAZINE-1,4-DIYL)BIS(N-BUTYLBENZIMIDAMIDE)", "inchikey": "MUJHQBQAGZJGTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H38N6/c1-3-5-15-29-25(27)21-7-11-23(12-8-21)31-17-19-32(20-18-31)24-13-9-22(10-14-24)26(28)30-16-6-4-2/h7-14H,3-6,15-20H2,1-2H3,(H2,27,29)(H2,28,30)", "smiles": "CCCC\\N=C(\\N)/c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)\\C(=N/CCCC)\\N"}, {"compound_id": 3238337, "pref_name": "2,4,6-TRIS(2-ETHYLAZIRIDIN-1-YL)-1,3,5-TRIAZINE", "inchikey": "JMDOEUVPOVHBNU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24N6/c1-4-10-7-19(10)13-16-14(20-8-11(20)5-2)18-15(17-13)21-9-12(21)6-3/h10-12H,4-9H2,1-3H3", "smiles": "N=1C(=NC(=NC1N2CC2CC)N3CC3CC)N4CC4CC"}, {"compound_id": 3247111, "pref_name": "OCTADECANOIC ACID, 3-OXO-, ETHYL ESTER", "inchikey": "SRIODMROVCTKJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23-4-2/h3-18H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)CC(=O)OCC"}, {"compound_id": 3202168, "pref_name": "DODECYL(DIMETHYL)(NAPHTHYLMETHYL)AMMONIUM CHLORIDE", "inchikey": "UTKUXSTWKJCLJX-UHFFFAOYSA-M", "inchi": "InChI=1/C25H40N.ClH/c1-4-5-6-7-8-9-10-11-12-15-21-26(2,3)22-24-19-16-18-23-17-13-14-20-25(23)24;/h13-14,16-20H,4-12,15,21-22H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC2=C(C1)C=CC=C2C[N+](C)(C)CCCCCCCCCCCC"}, {"compound_id": 2125922, "pref_name": "BASMISANIL", "inchikey": "VCGRFBXVSFAGGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3", "smiles": "Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1"}, {"compound_id": 3199018, "pref_name": "9H-INDENO(2,1-C)PHENANTHRENE", "inchikey": "FMBIUNYFMCJJEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14/c1-3-7-18-14(5-1)9-10-15-11-12-17-13-16-6-2-4-8-19(16)21(17)20(15)18/h1-12H,13H2", "smiles": "C1C2=CC=CC=C2C2=C1C=CC1=C2C2=CC=CC=C2C=C1"}, {"compound_id": 3256868, "pref_name": "ETHANOL, 2-[(7-AMINO-1-NAPHTHALENYL)SULFONYL]-", "inchikey": "BPCNOAXJFXTTQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO3S/c13-10-5-4-9-2-1-3-12(11(9)8-10)17(15,16)7-6-14/h1-5,8,14H,6-7,13H2", "smiles": "Nc1cc2c(cccc2cc1)S(=O)(=O)CCO"}, {"compound_id": 3200047, "pref_name": "2-HEXADECYLICOSYL LAURATE", "inchikey": "UWHSOCSFHCLZIW-UHFFFAOYSA-N", "inchi": "InChI=1/C48H96O2/c1-4-7-10-13-16-19-21-23-25-26-28-30-33-35-38-41-44-47(46-50-48(49)45-42-39-36-31-18-15-12-9-6-3)43-40-37-34-32-29-27-24-22-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)CCCCCCCCCCC"}, {"compound_id": 3224372, "pref_name": "BENZENETHIOL, 2,4-DIMETHYL-", "inchikey": "AMNLXDDJGGTIPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10S/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3", "smiles": "Cc1cc(C)c(S)cc1"}, {"compound_id": 3235031, "pref_name": "METHYLMAGNESIUM CHLORIDE", "inchikey": "RQNMYNYHBQQZSP-UHFFFAOYSA-M", "inchi": "InChI=1/CH3.ClH.Mg/h1H3;1H;/q;;+1/p-1/rCH3Mg.ClH/c1-2;/h1H3;1H/q+1;/p-1", "smiles": "[Cl-].C[Mg+]"}, {"compound_id": 3197986, "pref_name": "N-METHYLDODECYLAMINE", "inchikey": "OMEMQVZNTDHENJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H29N/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h14H,3-13H2,1-2H3", "smiles": "N(C)CCCCCCCCCCCC"}, {"compound_id": 2319495, "pref_name": "DILEVALOL", "inchikey": "SGUAFYQXFOLMHL-ACJLOTCBSA-N", "inchi": "InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18+/m1/s1", "smiles": "C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1"}, {"compound_id": 3250117, "pref_name": "D-\u0391-HYDROXYGLUTARIC ACID", "inchikey": "HWXBTNAVRSUOJR-GSVOUGTGSA-N", "inchi": "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1", "smiles": "O=C(O)C(O)CCC(=O)O"}, {"compound_id": 3442488, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-(3-METHYLBUT-2-ENYLOXY)-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "OIOIVWRELMRJAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23ClN4O3/c1-13(2)7-10-26-17-6-4-15(23(24)25)18-21(8-9-22(17)18)12-14-3-5-16(19)20-11-14/h3,5,7,11,17H,4,6,8-10,12H2,1-2H3", "smiles": "CC(=CCOC1CCC(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])C"}, {"compound_id": 3248744, "pref_name": "1H-PYRAZOL-3-AMINE, 4-[[4-(ETHYLSULFONYL)-2-NITROPHENYL]AZO]-5-METHYL-1-PHENYL-", "inchikey": "AOHYRLBEHPBUOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N6O4S/c1-3-29(27,28)14-9-10-15(16(11-14)24(25)26)20-21-17-12(2)23(22-18(17)19)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H2,19,22)/b21-20+", "smiles": "CCS(=O)(=O)c1cc(c(cc1)N=Nc1c(C)n(nc1N)c1ccccc1)[N+](=O)[O-]"}, {"compound_id": 3225840, "pref_name": "METHANONE, [2-HYDROXY-4-(2-PROPENYLOXY)PHENYL]PHENYL-", "inchikey": "GVZIBGFELWPEOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O3/c1-2-10-19-13-8-9-14(15(17)11-13)16(18)12-6-4-3-5-7-12/h2-9,11,17H,1,10H2", "smiles": "Oc1c(ccc(OCC=C)c1)C(=O)c1ccccc1"}, {"compound_id": 3244629, "pref_name": "1-DEOXY-1-NITRO-L-GLUCITOL", "inchikey": "HOFCJTOUEGMYBT-VANKVMQKSA-N", "inchi": "InChI=1/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2", "smiles": "OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C[N+](=O)[O-]"}, {"compound_id": 3257738, "pref_name": "DI-TERT-BUTYL PEROXYUNDECANEDIOATE", "inchikey": "BDBMXXHUXJLRBM-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36O6/c1-18(2,3)24-22-16(20)14-12-10-8-7-9-11-13-15-17(21)23-25-19(4,5)6/h7-15H2,1-6H3", "smiles": "O=C(OOC(C)(C)C)CCCCCCCCCC(=O)OOC(C)(C)C"}, {"compound_id": 2321961, "pref_name": "GSK-2239633", "inchikey": "JVBQEIRQUCWMTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN4O5S2/c1-31-16-7-3-6-15-20(16)21(25-33(29,30)19-9-8-17(22)32-19)24-26(15)11-13-4-2-5-14(10-13)23-18(28)12-27/h2-10,27H,11-12H2,1H3,(H,23,28)(H,24,25)", "smiles": "COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(NC(=O)CO)c1"}, {"compound_id": 3221728, "pref_name": "1,1,2,2-TETRAMETHOXYETHANE", "inchikey": "IVXUXKRSTIMKOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O4/c1-7-5(8-2)6(9-3)10-4/h5-6H,1-4H3", "smiles": "COC(OC)C(OC)OC"}, {"compound_id": 3244589, "pref_name": "BUTYL (Z,Z)-6,6-DIBUTYL-4,8,11-TRIOXO-5,7,12-TRIOXA-6-STANNAHEXADECA-2,9-DIENOATE", "inchikey": "OZDOQMMXEACZAA-NRFIWDAESA-L", "inchi": "InChI=1/2C8H12O4.2C4H9.Sn/c2*1-2-3-6-12-8(11)5-4-7(9)10;2*1-3-4-2;/h2*4-5H,2-3,6H2,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC24H40O8Sn/c1-5-9-17-29-21(25)13-15-23(27)31-33(19-11-7-3,20-12-8-4)32-24(28)16-14-22(26)30-18-10-6-2/h13-16H,5-12,17-20H2,1-4H3", "smiles": "O=C(OCCCC)C=CC(=O)O[Sn](OC(=O)C=CC(=O)OCCCC)(CCCC)CCCC"}, {"compound_id": 3447419, "pref_name": "(E/Z)-SOXAZOL-3-YL(2-(P-TOLYLOXYMETHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "SFNXHALIVAPRRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3/c1-14-7-9-16(10-8-14)23-13-15-5-3-4-6-17(15)19(21-22-2)18-11-12-24-20-18/h3-12H,13H2,1-2H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccc(C)cc3"}, {"compound_id": 3211722, "pref_name": "DIETHYL (2-CYANOETHYL)MALONATE", "inchikey": "YJJLOESDBPRZIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-6H2,1-2H3", "smiles": "CCOC(=O)C(CCC#N)C(=O)OCC"}, {"compound_id": 2124593, "pref_name": "MERCAPTOPURINE", "inchikey": "WFFQYWAAEWLHJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2", "smiles": "O.S=c1[nH]cnc2nc[nH]c12"}, {"compound_id": 3440179, "pref_name": "METHYL N-(1-(4-BROMOPHENYL)-3-(2,6-DICHLOROBENZOYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "KXSMYRDXEFQVDP-BHGWPJFGSA-N", "inchi": "InChI=1S/C19H17BrCl2N4O4S2/c1-11(31-3)24-30-19(29)25(2)32-26(13-9-7-12(20)8-10-13)18(28)23-17(27)16-14(21)5-4-6-15(16)22/h4-10H,1-3H3,(H,23,27,28)/b24-11+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1c(Cl)cccc1Cl)c2ccc(Br)cc2)\\C"}, {"compound_id": 3460787, "pref_name": "(E)-METHYL3-(4-FLUOROPHENYL)-2-((4-(4-METHOXYPHENYL)-5-OXO-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)ACRYLATE", "inchikey": "KOSUDSNGDANSMX-SDNWHVSQSA-N", "inchi": "InChI=1S/C19H17FN4O4/c1-27-17-9-7-16(8-10-17)24-19(26)23(21-22-24)12-14(18(25)28-2)11-13-3-5-15(20)6-4-13/h3-11H,12H2,1-2H3/b14-11+", "smiles": "COC(=O)\\C(=C\\c1ccc(F)cc1)\\CN2N=NN(C2=O)c3ccc(OC)cc3"}, {"compound_id": 3450813, "pref_name": "6-ETHYL-2-(2-ISOPROPYL-4-METHYL-PHENOXY)-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "UJKBWMIKISSQQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23O3PS/c1-5-15-7-9-18-16(11-15)12-20-23(24,21-18)22-19-8-6-14(4)10-17(19)13(2)3/h6-11,13H,5,12H2,1-4H3", "smiles": "CCc1ccc2OP(=S)(Oc3ccc(C)cc3C(C)C)OCc2c1"}, {"compound_id": 3221672, "pref_name": "SODIUM 3-FLUOROPYRUVATE MONOHYDRATE", "inchikey": "HDSZBLZMLDQKRW-UHFFFAOYSA-M", "inchi": "InChI=1/C3H3FO3.Na.H2O/c4-1-2(5)3(6)7;;/h1H2,(H,6,7);;1H2/q;+1;/p-1", "smiles": "[Na+].O=C([O-])C(=O)CF.O"}, {"compound_id": 3452654, "pref_name": "(3'-NITRO-BIPHENYL-4-YL)-[5-(3-NITRO-PHENYL)-BENZOFURAN-2-YL]METHANOL", "inchikey": "ZVBBXKIXLYIHIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18N2O6/c30-27(18-9-7-17(8-10-18)19-3-1-5-23(14-19)28(31)32)26-16-22-13-21(11-12-25(22)35-26)20-4-2-6-24(15-20)29(33)34/h1-16,27,30H", "smiles": "OC(c1oc2ccc(cc2c1)c3cccc(c3)[N+](=O)[O-])c4ccc(cc4)c5cccc(c5)[N+](=O)[O-]"}, {"compound_id": 3235113, "pref_name": "9-\u00df,10-A-ERGOSTA-5,7,22-TRIEN-3-\u00df-OL", "inchikey": "DNVPQKQSNYMLRS-UHFFFAOYSA-N", "inchi": "InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3", "smiles": "CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 2319056, "pref_name": "RECOFLAVONE", "inchikey": "BCPQOBQIVJZOFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O8/c1-24-14-5-4-11(6-16(14)25-2)15-9-13(21)20-17(26-3)7-12(8-18(20)28-15)27-10-19(22)23/h4-9H,10H2,1-3H3,(H,22,23)", "smiles": "COc1ccc(-c2cc(=O)c3c(OC)cc(OCC(=O)O)cc3o2)cc1OC"}, {"compound_id": 3247882, "pref_name": "2,4-DICHLOROBENZOTHIAZOLE", "inchikey": "JJWANONAOYNRME-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NS/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H", "smiles": "Clc1nc2c(s1)cccc2Cl"}, {"compound_id": 3427682, "pref_name": "(R)-2-(ACETYLTHIO)-3-PHENYLPROPANOIC ACID ", "inchikey": "UOVSNFYJYANSNI-SNVBAGLBSA-N", "inchi": "InChI=1S/C11H12O3S/c1-8(12)15-10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m1/s1", "smiles": "CC(=O)S[C@H](Cc1ccccc1)C(=O)O"}, {"compound_id": 3427621, "pref_name": "N-(4-(4-(3-BENZYLUREIDO)PIPERIDIN-1-YL)-2-PHENYLBUTYL)-N-METHYLBENZENESULFONAMIDE ", "inchikey": "AARBZINJGYTIMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H38N4O3S/c1-33(38(36,37)29-15-9-4-10-16-29)24-27(26-13-7-3-8-14-26)17-20-34-21-18-28(19-22-34)32-30(35)31-23-25-11-5-2-6-12-25/h2-16,27-28H,17-24H2,1H3,(H2,31,32,35)", "smiles": "CN(CC(CCN1CCC(CC1)NC(=O)NCc2ccccc2)c3ccccc3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3213547, "pref_name": "((2,2,3,3-TETRAFLUOROPROPOXY)METHYL)OXIRANE", "inchikey": "DATKALAKXGFGPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8F4O2/c7-5(8)6(9,10)3-11-1-4-2-12-4/h4-5H,1-3H2", "smiles": "FC(F)C(F)(F)COCC1CO1"}, {"compound_id": 3439012, "pref_name": "4-(4-NITROPHENYL)-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE", "inchikey": "XFKRYXAXEUVKKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3S/c18-17(19)13-7-5-12(6-8-13)16-9-11-3-1-2-4-14(11)20-10-15(16)21/h1-8H,9-10H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N2Cc3ccccc3OCC2=S"}, {"compound_id": 3249793, "pref_name": "2,3-BUTANEDIONE", "inchikey": "QSJXEFYPDANLFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3", "smiles": "CC(=O)C(C)=O"}, {"compound_id": 3228871, "pref_name": "ACETIC ACID, 2-[(1-ETHYLPENTYL)OXY]-", "inchikey": "HIMHBQQZMDPFSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O3/c1-3-5-6-8(4-2)12-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)", "smiles": "CCCCC(CC)OCC(O)=O"}, {"compound_id": 3440386, "pref_name": "PRIMISULFURON", "inchikey": "GPGLBXMQFQQXDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F4N4O7S/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24/h1-5,11-12H,(H,23,24)(H2,19,20,21,22,25)", "smiles": "OC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC(F)F)cc(OC(F)F)n2"}, {"compound_id": 3435292, "pref_name": "3-(3-(PHENYLDISULFANYL)-1H-1,2,4-TRIAZOL-5-YL)PYRIDINE", "inchikey": "DEMUEMUHFPQOAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4S2/c1-2-6-11(7-3-1)18-19-13-15-12(16-17-13)10-5-4-8-14-9-10/h1-9H,(H,15,16,17)", "smiles": "S(Sc1n[nH]c(n1)c2cccnc2)c3ccccc3"}, {"compound_id": 3249842, "pref_name": "ANANDAMIDE (AEA)", "inchikey": "LGEQQWMQCRIYKG-DOFZRALJSA-N", "inchi": "InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-", "smiles": "CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO"}, {"compound_id": 3227641, "pref_name": "4-HYDROXYDECAN-5-ONE", "inchikey": "NPWFKGHVYNCQJE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-3-5-6-8-10(12)9(11)7-4-2/h9,11H,3-8H2,1-2H3", "smiles": "O=C(CCCCC)C(O)CCC"}, {"compound_id": 3446039, "pref_name": "(S)-3-(3-BENZYL-1-(FURAN-2-YL)UREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "NPTDYXFORHCNAW-FZHKGVQDSA-N", "inchi": "InChI=1S/C23H29N3O7/c1-23(2)32-20-19(29-3)18(31-21(20)33-23)15(12-16(24)27)26(17-10-7-11-30-17)22(28)25-13-14-8-5-4-6-9-14/h4-11,15,18-21H,12-13H2,1-3H3,(H2,24,27)(H,25,28)/t15-,18+,19-,20+,21+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(C(=O)NCc3ccccc3)c4occc4"}, {"compound_id": 3258142, "pref_name": "ISOPROPYL CITRATE (MIXTURE)", "inchikey": "XBLJCYOUYPSETL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O6.C3H8O/c1-4(8)2-7(13,6(11)12)3-5(9)10;1-3(2)4/h13H,2-3H2,1H3,(H,9,10)(H,11,12);3-4H,1-2H3", "smiles": "CC(C)O.CC(=O)CC(O)(CC(O)=O)C(O)=O"}, {"compound_id": 3233804, "pref_name": "DIMETHYLMERCURY", "inchikey": "ATZBPOVXVPIOMR-UHFFFAOYSA-N", "inchi": "InChI=1S/2CH3.Hg/h2*1H3;", "smiles": "C[Hg]C"}, {"compound_id": 3451577, "pref_name": "(Z)-3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-BENZYLIDENE-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "XIWFXDOIYWIJGY-GDNBJRDFSA-N", "inchi": "InChI=1S/C18H13N3OS2/c22-17-15(10-12-6-2-1-3-7-12)24-18(23)21(17)11-16-19-13-8-4-5-9-14(13)20-16/h1-10H,11H2,(H,19,20)/b15-10-", "smiles": "O=C1N(Cc2nc3ccccc3[nH]2)C(=S)S/C/1=C\\c4ccccc4"}, {"compound_id": 3218027, "pref_name": "TETRAPHENYLGERMANIUM", "inchikey": "WPJRYQUPXUMNCE-UHFFFAOYSA-N", "inchi": "InChI=1/C24H20Ge/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H", "smiles": "c1ccc(cc1)[Ge+](c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3122840, "pref_name": "CRINECERFONT", "inchikey": "IEAKXXNRGSLYTQ-DEOSSOPVSA-N", "inchi": "InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1", "smiles": "C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(C)c(F)c1"}, {"compound_id": 3248711, "pref_name": "FAGOPYRINE", "inchikey": "ROFJUMITFMRBRF-UHFFFAOYSA-N", "inchi": "InChI=1/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3", "smiles": "CC1=CC(=C2C3=C1C4=C5C(=C(C=C4C)O)C(=O)C6=C(C(=C(C7=C6C5=C3C8=C7C(=C(C(=C8C2=O)O)C9CCCCN9)O)O)C1CCCCN1)O)O"}, {"compound_id": 3203121, "pref_name": "N-[(1-ACETYL-1,2,3,4-TETRAHYDRO-6-METHYL-7-NITRO-2-QUINOLYL)METHYL]-N-ISOPROPYLACETAMIDE", "inchikey": "SOHBKIPPFVSCJH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H25N3O4/c1-11(2)19(13(4)22)10-16-7-6-15-8-12(3)17(21(24)25)9-18(15)20(16)14(5)23/h8-9,11,16H,6-7,10H2,1-5H3", "smiles": "O=C(N1C=2C=C(C(=CC2CCC1CN(C(=O)C)C(C)C)C)[N+](=O)[O-])C"}, {"compound_id": 3458435, "pref_name": "1-(1,3-DIPHENYLALLYLIDENE)-(4-(1H-BENZIMIDAZOL-2-YL)PHENYL)HYDRAZONE", "inchikey": "BKZKZCSIDWKTJR-SGGGGGANSA-N", "inchi": "InChI=1S/C28H22N4/c1-3-9-21(10-4-1)15-20-25(22-11-5-2-6-12-22)32-31-24-18-16-23(17-19-24)28-29-26-13-7-8-14-27(26)30-28/h1-20,31H,(H,29,30)/b20-15+,32-25-", "smiles": "N(\\N=C(\\C=C\\c1ccccc1)/c2ccccc2)c3ccc(cc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3447081, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(2-CHLOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "QHFYRLZGVASYQT-MDZDMXLPSA-N", "inchi": "InChI=1S/C16H11ClN2O/c17-12-6-2-1-5-11(12)9-10-15(20)16-18-13-7-3-4-8-14(13)19-16/h1-10H,(H,18,19)/b10-9+", "smiles": "Clc1ccccc1\\C=C\\C(=O)c2nc3ccccc3[nH]2"}, {"compound_id": 3207105, "pref_name": "A-ETHYL-5-ISOPROPYL-2-METHYLBENZYL ALCOHOL", "inchikey": "ITKKKGJNTAMQRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h6-9,13-14H,5H2,1-4H3", "smiles": "OC(C1=CC(=CC=C1C)C(C)C)CC"}, {"compound_id": 2323756, "pref_name": "PEMOLINE", "inchikey": "NRNCYVBFPDDJNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)", "smiles": "NC1=NC(=O)C(c2ccccc2)O1"}, {"compound_id": 3459934, "pref_name": "N-(4-(N-((3-(4-FLUOROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "XOUNTZCUBWTMIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19FN4O4S/c1-15(29)26-17-8-12-19(13-9-17)33(31,32)25-14-22-27-21-5-3-2-4-20(21)23(30)28(22)18-10-6-16(24)7-11-18/h2-13,25H,14H2,1H3,(H,26,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccc(F)cc4"}, {"compound_id": 3261804, "pref_name": "2,2'-[1,2-PHENYLENEBIS(OXYMETHYLENE)]BIS(OXIRANE)", "inchikey": "NKANYVMWDXJHLE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O4/c1-2-4-12(16-8-10-6-14-10)11(3-1)15-7-9-5-13-9/h1-4,9-10H,5-8H2", "smiles": "O(C=1C=CC=CC1OCC2OC2)CC3OC3"}, {"compound_id": 2319988, "pref_name": "E-7016", "inchikey": "HAVFFEMDLROBGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O3/c24-13-6-8-23(9-7-13)11-12-4-5-16-15(10-12)19-18-14(20(25)22-21-19)2-1-3-17(18)26-16/h1-5,10,13,24H,6-9,11H2,(H,22,25)", "smiles": "O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)CC3)cc1-2"}, {"compound_id": 3205956, "pref_name": "CARBONOCHLORIDIC ACID, HEXYL ESTER", "inchikey": "KIWBRXCOTCXSSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13ClO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3", "smiles": "CCCCCCOC(Cl)=O"}, {"compound_id": 2127996, "pref_name": "RAMOSETRON", "inchikey": "NTHPAPBPFQJABD-LLVKDONJSA-N", "inchi": "InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1", "smiles": "Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21"}, {"compound_id": 3224180, "pref_name": "2-(2,6-DIOXO-3-PIPERIDINYL)-4-NITRO-1H-ISOINDOL-1,3(2H)-DIONE", "inchikey": "KVRCAGKHAZRSQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N3O6/c17-9-5-4-8(11(18)14-9)15-12(19)6-2-1-3-7(16(21)22)10(6)13(15)20/h1-3,8H,4-5H2,(H,14,17,18)", "smiles": "[O-][N+](=O)c1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12"}, {"compound_id": 3456632, "pref_name": "1-(2-(5-CHLOROTHIOPHEN-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "YYPHJBWDNORKMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNOS/c1-12-11-20(18(2,3)14-9-10-15(19)22-14)17(21)16(12)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2ccc(Cl)s2)c3ccccc3"}, {"compound_id": 3438437, "pref_name": "(E)-1-(3-AMINOPHENYL)-3-(2,3-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "OAUCQHPVMGUYIP-MDZDMXLPSA-N", "inchi": "InChI=1S/C17H17NO3/c1-20-16-8-4-5-12(17(16)21-2)9-10-15(19)13-6-3-7-14(18)11-13/h3-11H,18H2,1-2H3/b10-9+", "smiles": "COc1cccc(\\C=C\\C(=O)c2cccc(N)c2)c1OC"}, {"compound_id": 3201713, "pref_name": "RU 28318", "inchikey": "DNHCHRGCTVRAFT-JEHIOXJOSA-N", "inchi": "InChI=1S/C25H38O4/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24,29)13-9-21(27)28/h15-16,19-20,22,29H,4-14H2,1-3H3,(H,27,28)/t16-,19+,20+,22-,23+,24+,25-/m1/s1", "smiles": "[K+].CCC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)CCC([O-])=O)[C@H]13"}, {"compound_id": 3457335, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-2-FLUOROBENZAMIDE", "inchikey": "KQWSEOVQRRCZAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23F2N3O4/c24-15-5-7-17(8-6-15)32-14-13-28-21(30)23(27-22(28)31)11-9-16(10-12-23)26-20(29)18-3-1-2-4-19(18)25/h1-8,16H,9-14H2,(H,26,29)(H,27,31)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NC(=O)c4ccccc4F)C2=O)cc1"}, {"compound_id": 2323849, "pref_name": "TELAPRISTONE ACETATE", "inchikey": "JVBGZFRPTRKSBB-MJBQOYBXSA-N", "inchi": "InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1", "smiles": "COCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C"}, {"compound_id": 3212722, "pref_name": "PROCLONOL", "inchikey": "BKAYSPSVVJBHHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2O/c17-14-7-3-12(4-8-14)16(19,11-1-2-11)13-5-9-15(18)10-6-13/h3-11,19H,1-2H2", "smiles": "OC(C1CC1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3227216, "pref_name": "[GLY1,D-ASP3,ADMADDA5,(E/Z)-DHB7]MC-LHAR", "inchikey": "YDRTZHHACZYGHJ-RCJRYNDHSA-N", "inchi": "InChI=1S/C49H72N10O13/c1-8-33-44(65)53-26-42(63)56-37(22-27(2)3)46(67)59-38(48(70)71)25-41(62)55-35(16-12-13-21-52-49(50)51)45(66)57-34(30(6)43(64)58-36(47(68)69)19-20-40(61)54-33)18-17-28(4)23-29(5)39(72-31(7)60)24-32-14-10-9-11-15-32/h8-11,14-15,17-18,23,27,29-30,34-39H,12-13,16,19-22,24-26H2,1-7H3,(H,53,65)(H,54,61)(H,55,62)(H,56,63)(H,57,66)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,28-23+,33-8?/t29-,30-,34-,35-,36+,37-,38+,39-/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(=CC)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)CCCCNC(=N)N"}, {"compound_id": 3200733, "pref_name": "SODIUM 4-BROMOBUTANE-1-SULPHONATE", "inchikey": "HBHUSBUGXYZABF-UHFFFAOYSA-M", "inchi": "InChI=1/C4H9BrO3S.Na/c5-3-1-2-4-9(6,7)8;/h1-4H2,(H,6,7,8);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCCBr"}, {"compound_id": 3229530, "pref_name": "2-NONENENITRILE, 3-METHYL-", "inchikey": "MQAQVKBUJPAQIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N/c1-3-4-5-6-7-10(2)8-9-11/h8H,3-7H2,1-2H3/b10-8-", "smiles": "CCCCCC/C(=CC#N)/C"}, {"compound_id": 2318626, "pref_name": "AMIBEGRON HYDROCHLORIDE", "inchikey": "NQIZCDQCNYCVAS-RQBPZYBGSA-N", "inchi": "InChI=1S/C22H26ClNO4.ClH/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16;/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3;1H/t19-,21-;/m0./s1", "smiles": "CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2.Cl"}, {"compound_id": 3262256, "pref_name": "2-CHLORO-1,1-BIS(2-METHOXYETHOXY)ETHANE", "inchikey": "SUBSHCJSKRMLPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17ClO4/c1-10-3-5-12-8(7-9)13-6-4-11-2/h8H,3-7H2,1-2H3", "smiles": "COCCOC(CCl)OCCOC"}, {"compound_id": 3235784, "pref_name": "6H-DIBENZO[B,D]PYRAN-4-CARBOXYLIC ACID, 1-METHYL-6-OXO-, METHYL ESTER", "inchikey": "KMKSTIMFSHHDHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-9-7-8-12(15(17)19-2)14-13(9)10-5-3-4-6-11(10)16(18)20-14/h3-8H,1-2H3", "smiles": "COC(=O)c1c2oc(=O)c3c(cccc3)c2c(C)cc1"}, {"compound_id": 3196850, "pref_name": "GUANIDINE, N-DODECYL-, HYDROCHLORIDE (1:1)", "inchikey": "CGMKPKRNUNDACU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;/h2-12H2,1H3,(H4,14,15,16);1H", "smiles": "Cl.CCCCCCCCCCCCNC(N)=N"}, {"compound_id": 3459139, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(3-BROMOPHENYL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "WOMWLULAKMNFFC-MDWZMJQESA-N", "inchi": "InChI=1S/C24H18BrN3O2S/c25-18-5-3-4-16(14-18)8-13-22(29)17-9-11-19(12-10-17)26-23(30)15-31-24-27-20-6-1-2-7-21(20)28-24/h1-14H,15H2,(H,26,30)(H,27,28)/b13-8+", "smiles": "Brc1cccc(\\C=C\\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)c1"}, {"compound_id": 3220769, "pref_name": "FENFLUMIZOLE", "inchikey": "ITFWPRPSIAYKMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18F2N2O2/c1-28-17-8-3-14(4-9-17)21-22(15-5-10-18(29-2)11-6-15)27-23(26-21)19-12-7-16(24)13-20(19)25/h3-13H,1-2H3,(H,26,27)", "smiles": "COc1ccc(cc1)c2[nH]c(nc2c3ccc(OC)cc3)c4ccc(F)cc4F"}, {"compound_id": 3252843, "pref_name": "4-ETHOXY-3-METHOXYBENZYL ALCOHOL", "inchikey": "PMSHVORCBMOTBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-6,11H,3,7H2,1-2H3", "smiles": "CCOc1c(OC)cc(CO)cc1"}, {"compound_id": 3451859, "pref_name": "3-CHLORO-1-{2-[4-(CHLOROACETYL)PIPERAZIN-1-YL]ETHYL}-4-(4-HYDROXYPHENYL)AZETIDIN-2-ONE", "inchikey": "LIMCBKDIRYSUBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21Cl2N3O3/c18-11-14(24)21-8-5-20(6-9-21)7-10-22-16(15(19)17(22)25)12-1-3-13(23)4-2-12/h1-4,15-16,23H,5-11H2", "smiles": "Oc1ccc(cc1)C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl"}, {"compound_id": 3445776, "pref_name": "(2-METHOXYPHENYL)(4-METHYL-2-THIOXO-3-M-TOLYL-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)METHANONE", "inchikey": "ZRMXVECKABUEQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2S/c1-13-7-6-8-15(11-13)21-14(2)12-20(19(21)24)18(22)16-9-4-5-10-17(16)23-3/h4-12H,1-3H3", "smiles": "COc1ccccc1C(=O)N2C=C(C)N(C2=S)c3cccc(C)c3"}, {"compound_id": 3253549, "pref_name": "3-DIBENZOFURANCARBOXAMIDE, N-(2-ETHOXYPHENYL)-2-HYDROXY-", "inchikey": "XXETVWBJQXPSKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO4/c1-2-25-19-10-6-4-8-16(19)22-21(24)15-12-20-14(11-17(15)23)13-7-3-5-9-18(13)26-20/h3-12,23H,2H2,1H3,(H,22,24)", "smiles": "CCOc1c(NC(=O)c2cc3c(cc2O)c2c(o3)cccc2)cccc1"}, {"compound_id": 3249240, "pref_name": "N,N'-BIS(3-AMINOPROPYL)HEXANE-1,6-DIAMINE", "inchikey": "WOVJRSMTQMZAJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H30N4/c13-7-5-11-15-9-3-1-2-4-10-16-12-6-8-14/h15-16H,1-14H2", "smiles": "NCCCNCCCCCCNCCCN"}, {"compound_id": 3199167, "pref_name": "D-ORNITHINE", "inchikey": "AHLPHDHHMVZTML-SCSAIBSYSA-N", "inchi": "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1", "smiles": "NCCC[C@@H](N)C(=O)O"}, {"compound_id": 3210498, "pref_name": "N-(6-METHOXYQUINOLIN-8-YL)ALANINE", "inchikey": "KCYRVQQKJYMPAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3/c1-8(13(16)17)15-11-7-10(18-2)6-9-4-3-5-14-12(9)11/h3-8,15H,1-2H3,(H,16,17)", "smiles": "COC1=CC2=CC=CN=C2C(NC(C)C(O)=O)=C1"}, {"compound_id": 3438294, "pref_name": "7-CHLORO-3-(4-HYDROXYBENZYLIDENEAMINO)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "RXQZYNOSKPXUJW-YDZHTSKRSA-N", "inchi": "InChI=1S/C21H14ClN3O2/c22-16-8-11-18-19(12-16)24-20(15-4-2-1-3-5-15)25(21(18)27)23-13-14-6-9-17(26)10-7-14/h1-13,26H/b23-13+", "smiles": "Oc1ccc(\\C=N\\N2C(=O)c3ccc(Cl)cc3N=C2c4ccccc4)cc1"}, {"compound_id": 3237730, "pref_name": "JWH-424", "inchikey": "QXZYVJRMQVOOEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22BrNO/c1-2-3-6-15-26-16-20(18-11-4-5-14-22(18)26)24(27)19-12-7-9-17-10-8-13-21(25)23(17)19/h4-5,7-14,16H,2-3,6,15H2,1H3", "smiles": "CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=C3C(=CC=C4)Br"}, {"compound_id": 3203986, "pref_name": "ACULEACIN A", "inchikey": "FBCLKBXYZRAXNA-PDIPHZEPSA-N", "inchi": "InChI=1S/C51H82N8O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-32-23-35(64)47(72)57-49(74)41-42(67)27(2)25-59(41)51(76)39(34(63)24-36(52)65)55-48(73)40(44(69)43(68)29-18-20-30(61)21-19-29)56-46(71)33-22-31(62)26-58(33)50(75)38(28(3)60)54-45(32)70/h18-21,27-28,31-35,38-44,47,60-64,67-69,72H,4-17,22-26H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t27-,28+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](c4ccc(cc4)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O"}, {"compound_id": 3259130, "pref_name": "PROPANAMIDE, N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-5-[[2-(2-CYANOETHOXY)ETHYL]AMINO]-4-METHOXYPHENYL]-", "inchikey": "BTZJHLSNGVJBBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN7O7/c1-3-20(30)25-15-11-17(24-6-8-36-7-4-5-23)19(35-2)12-16(15)26-27-21-14(22)9-13(28(31)32)10-18(21)29(33)34/h9-12,24H,3-4,6-8H2,1-2H3,(H,25,30)/b27-26+", "smiles": "CCC(=O)Nc1c(cc(OC)c(NCCOCCC#N)c1)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3207616, "pref_name": "LAURYL HYDROXYSULTAINE", "inchikey": "DDGPBVIAYDDWDH-UHFFFAOYSA-O", "inchi": "InChI=1S/C17H37NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22/h17,19H,4-16H2,1-3H3", "smiles": "CCCCCCCCCCCC[N+](C)(C)CC(O)C[S]([O-])(=O)=O"}, {"compound_id": 3197411, "pref_name": "3-[BUTYL[4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]PROPIONONITRILE", "inchikey": "MVKMKUHSGHKEDT-UHFFFAOYSA-N", "inchi": "InChI=1/C19H21N5O2/c1-2-3-14-23(15-4-13-20)18-9-5-16(6-10-18)21-22-17-7-11-19(12-8-17)24(25)26/h5-12H,2-4,14-15H2,1H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=CC=C(C=C2)[N+](=O)[O-])C=C1)CCCC"}, {"compound_id": 3437823, "pref_name": "2-[(4'-OXO-3'-CHLORO-2'-{O-NITROPHENYL}-AZETIDIN-1'-YLAMINO)-METHYL]-3-[N-ISONICOTINAMIDE-YL]-QUINAZOLINE-4-ONE", "inchikey": "TWRRNPMSDPIPJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18ClN7O5/c25-20-21(16-6-2-4-8-18(16)32(36)37)31(24(20)35)27-13-19-28-17-7-3-1-5-15(17)23(34)30(19)29-22(33)14-9-11-26-12-10-14/h1-12,20-21,27H,13H2,(H,29,33)", "smiles": "[O-][N+](=O)c1ccccc1C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5"}, {"compound_id": 3217004, "pref_name": "5-METHYL-2-(ISOPROPYL)PHENYL ISOVALERATE", "inchikey": "NZIACPHCVAFJBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h6-7,9-11H,8H2,1-5H3", "smiles": "CC(C)CC(=O)Oc1c(ccc(C)c1)C(C)C"}, {"compound_id": 3440333, "pref_name": "(E)-METHYL 2-(2-((2-(1-ACETYL-5-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "NAKFGOSINNGPGB-XIEYBQDHSA-N", "inchi": "InChI=1S/C29H27ClN2O5/c1-19(33)32-27(20-12-14-22(30)15-13-20)16-26(31-32)24-10-6-7-11-28(24)37-17-21-8-4-5-9-23(21)25(18-35-2)29(34)36-3/h4-15,18,27H,16-17H2,1-3H3/b25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccccc2C3=NN(C(C3)c4ccc(Cl)cc4)C(=O)C"}, {"compound_id": 3228555, "pref_name": "2-AMINO-2'-CHLORO-5-NITROBENZOPHENONE", "inchikey": "GRDGBWVSVMLKBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2O3/c14-11-4-2-1-3-9(11)13(17)10-7-8(16(18)19)5-6-12(10)15/h1-7H,15H2", "smiles": "Nc1ccc(cc1C(=O)c1c(Cl)cccc1)[N+](=O)[O-]"}, {"compound_id": 3460414, "pref_name": "(R,E)-7-METHOXY-1-(PYRROLIDIN-1-YL)TETRADEC-4-EN-1-ONE", "inchikey": "FBAKDCOAFPBURK-PDFOZTTASA-N", "inchi": "InChI=1S/C19H35NO2/c1-3-4-5-6-8-13-18(22-2)14-9-7-10-15-19(21)20-16-11-12-17-20/h7,9,18H,3-6,8,10-17H2,1-2H3/b9-7+/t18-/m1/s1", "smiles": "CCCCCCC[C@H](C\\C=C\\CCC(=O)N1CCCC1)OC"}, {"compound_id": 3451263, "pref_name": "2-(3-BROMO-4-HYDROXYPHENYL)ETHYL BETA-D-GLUCOPYRANOSIDE", "inchikey": "SDANMNSVRJSQTG-RKQHYHRCSA-N", "inchi": "InChI=1S/C14H19BrO7/c15-8-5-7(1-2-9(8)17)3-4-21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1", "smiles": "OC[C@H]1O[C@@H](OCCc2ccc(O)c(Br)c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3249467, "pref_name": "CINFENOAC", "inchikey": "HXSSCTOWBWPFEV-XCVCLJGOSA-N", "inchi": "InChI=1S/C18H14O6/c19-16(10-3-12-1-4-14(5-2-12)18(22)23)13-6-8-15(9-7-13)24-11-17(20)21/h1-10H,11H2,(H,20,21)(H,22,23)/b10-3+", "smiles": "OC(=O)COc1ccc(cc1)C(=O)C=Cc2ccc(cc2)C(O)=O"}, {"compound_id": 3248365, "pref_name": "1-PHENYLPROPYL BUTYRATE", "inchikey": "SNUDRKNHOSAKGS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3", "smiles": "O=C(OC(C=1C=CC=CC1)CC)CCC"}, {"compound_id": 3441298, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "MRWLKPZQJFFVFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30N4O6S/c1-28-16-13-17(29-2)21-18(20-16)22-19(25)23-30(26,27)15-12-10-8-6-4-3-5-7-9-11-14(15)24/h13,15H,3-12H2,1-2H3,(H2,20,21,22,23,25)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)n1"}, {"compound_id": 3218996, "pref_name": "C.I. PIGMENT VIOLET 32", "inchikey": "UYYYMGPWQPIMAL-UHFFFAOYSA-N", "inchi": "InChI=1/C27H24N6O7S/c1-28-41(37,38)23-13-21(39-2)20(12-22(23)40-3)32-33-24-16-7-5-4-6-14(16)10-17(25(24)34)26(35)29-15-8-9-18-19(11-15)31-27(36)30-18/h4-13,28,34H,1-3H3,(H,29,35)(H2,30,31,36)", "smiles": "O=C1NC2=CC=C(C=C2N1)NC(=O)C3=CC=4C=CC=CC4C(N=NC=5C=C(OC)C(=CC5OC)S(=O)(=O)NC)=C3O"}, {"compound_id": 3460384, "pref_name": "5-[3-(3-NITRO-PHENYL)-ACRYLOYL]-2-THIOXO-DIHYDROPYRIMIDINE-4,6-DIONE", "inchikey": "USHQOZVERDXUSD-SNAWJCMRSA-N", "inchi": "InChI=1S/C13H9N3O5S/c17-9(10-11(18)14-13(22)15-12(10)19)5-4-7-2-1-3-8(6-7)16(20)21/h1-6,10H,(H2,14,15,18,19,22)/b5-4+", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\C(=O)C2C(=O)NC(=S)NC2=O)c1"}, {"compound_id": 3231680, "pref_name": "4-METHOXY-3-NITROBIPHENYL", "inchikey": "HVYOIIIEAVPMCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c1-17-13-8-7-11(9-12(13)14(15)16)10-5-3-2-4-6-10/h2-9H,1H3", "smiles": "COc1ccc(cc1[N+]([O-])=O)-c1ccccc1"}, {"compound_id": 3246972, "pref_name": "6H-DIBENZO[B,D]PYRAN-9-CARBOXYLIC ACID,6A,7,8,10A-TETRAHYDRO-1-HYDROXY-6,6-DIMETHYL-3-PENTYL-", "inchikey": "YOVRGSHRZRJTLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)", "smiles": "CCCCCc1cc(O)c2C3C=C(CCC3C(C)(C)Oc2c1)C(O)=O"}, {"compound_id": 2322036, "pref_name": "FENCLOFENAC", "inchikey": "IDKAXRLETRCXKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2O3/c15-10-5-6-13(11(16)8-10)19-12-4-2-1-3-9(12)7-14(17)18/h1-6,8H,7H2,(H,17,18)", "smiles": "O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3447695, "pref_name": "TRANS-7-(4-CHLOROBENZYL)-2,2-DIMETHYL-L-(1H-1,2,4-TRIAZOL-L-YLMETHYL)CYCLOHEPTANOL", "inchikey": "UEANZADODZLWGO-LPHOPBHVSA-N", "inchi": "InChI=1S/C19H26ClN3O/c1-18(2)10-4-3-5-16(11-15-6-8-17(20)9-7-15)19(18,24)12-23-14-21-13-22-23/h6-9,13-14,16,24H,3-5,10-12H2,1-2H3/t16-,19-/m0/s1", "smiles": "CC1(C)CCCC[C@@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3258629, "pref_name": "METHYL (E)-3,7-DIMETHYLOCTA-2,6-DIENOATE", "inchikey": "ACOBBFVLNKYODD-CSKARUKUSA-N", "inchi": "InChI=1/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3", "smiles": "COC(=O)C=C(/C)CCC=C(C)C"}, {"compound_id": 3196378, "pref_name": "1,2,4,7,8-PENTACHLORODIBENZOFURAN", "inchikey": "GCFDWHIKRXCUPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-5-1-4-9(3-6(5)14)18-12-8(16)2-7(15)11(17)10(4)12/h1-3H", "smiles": "ClC1=C2OC3=CC(Cl)=C(Cl)C=C3C2=C(Cl)C(Cl)=C1;Clc1cc2oc3c(Cl)cc(Cl)c(Cl)c3c2cc1Cl"}, {"compound_id": 3252128, "pref_name": "PROXYMETACAINE", "inchikey": "KCLANYCVBBTKTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3", "smiles": "CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC"}, {"compound_id": 3239809, "pref_name": "BENZOIC ACID, 2-[[(4-CHLORO-3-NITROPHENYL)SULFONYL]AMINO]-", "inchikey": "NJTHPOSQGFJTDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2O6S/c14-10-6-5-8(7-12(10)16(19)20)23(21,22)15-11-4-2-1-3-9(11)13(17)18/h1-7,15H,(H,17,18)", "smiles": "OC(=O)c1c(NS(=O)(=O)c2cc(c(Cl)cc2)[N+](=O)[O-])cccc1"}, {"compound_id": 3225624, "pref_name": "3-HYDROXY-4-[(4-METHYL-2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, SODIUM SALT", "inchikey": "CRJYQSPBRUVRME-VHEBQXMUSA-N", "inchi": "InChI=1S/C17H14N2O10S3/c1-9-2-5-13(14(6-9)31(24,25)26)18-19-16-12-4-3-11(30(21,22)23)7-10(12)8-15(17(16)20)32(27,28)29/h2-8,16H,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)/b19-18+", "smiles": "[Na+].[Na+].[Na+].Cc1ccc(NN=C2/C(=O)C(=Cc3cc(ccc23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(c1)[S]([O-])(=O)=O"}, {"compound_id": 3246264, "pref_name": "3,7-DIMETHYL-2-METHYLENEOCTAN-1-OL", "inchikey": "GQDKFEMTTWAVMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-9(2)6-5-7-10(3)11(4)8-12/h9-10,12H,4-8H2,1-3H3", "smiles": "OCC(=C)C(C)CCCC(C)C"}, {"compound_id": 3199676, "pref_name": "TEICHOMYCIN A2 FACTOR 5", "inchikey": "FHBQKTSCJKPYIO-OXIGXJDJSA-N", "inchi": "InChI=1S/C89H99Cl2N9O33/c1-34(2)9-7-5-4-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t49-,58-,59-,60-,63+,64-,65+,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1", "smiles": "CC(C)CCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2c3cc4cc2Oc5ccc(cc5Cl)[C@H]([C@H]6C(=O)N[C@H](c7cc(cc(c7-c8cc(ccc8O)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9c1cc(cc(c1)Oc1cc(ccc1O)[C@@H](C(=O)N[C@H](Cc1ccc(c(c1)Cl)O3)C(=O)N9)N)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)CO)O)O"}, {"compound_id": 3237745, "pref_name": "N-HEXYL-N-(3-PHENYLPROPYL)HEXAN-1-AMINE", "inchikey": "POOFIXVARORWIE-UHFFFAOYSA-N", "smiles": "CCCCCCN(CCCCCC)CCCC1=CC=CC=C1"}, {"compound_id": 3435773, "pref_name": "N'-(4-(2,4-DICHLOROPHENYLAMINO)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "TZBKZYVKKVRFQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl2N9O/c21-13-4-5-15(14(22)11-13)25-18-27-19(26-16-3-1-2-8-24-16)29-20(28-18)31-30-17(32)12-6-9-23-10-7-12/h1-11H,(H,30,32)(H3,24,25,26,27,28,29,31)", "smiles": "Clc1ccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2)c(Cl)c1"}, {"compound_id": 2124359, "pref_name": "IOXILAN", "inchikey": "UUMLTINZBQPNGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)", "smiles": "CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I"}, {"compound_id": 3442019, "pref_name": "1-((2-CHLOROTHIAZOL-5-YL)METHYL)-7-NITRO-2,3-DIHYDROIMIDAZO[1,2-C]THIAZOL-5(1H)-IMINE", "inchikey": "WDHYASYSCSEXMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN5O2S2/c10-8-12-3-5(18-8)4-13-1-2-14-6(13)7(15(16)17)19-9(14)11/h3,11H,1-2,4H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3cnc(Cl)s3)CCN2C(=N)S1"}, {"compound_id": 3446242, "pref_name": "2-(2-((E)-5-(4-METHOXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETAMIDO)BENZAMIDE", "inchikey": "RJBLORHIXGSUCE-MHWRWJLKSA-N", "inchi": "InChI=1S/C20H17N3O5S/c1-28-13-8-6-12(7-9-13)10-16-19(26)23(20(27)29-16)11-17(24)22-15-5-3-2-4-14(15)18(21)25/h2-10H,11H2,1H3,(H2,21,25)(H,22,24)/b16-10+", "smiles": "COc1ccc(\\C=C/2\\SC(=O)N(CC(=O)Nc3ccccc3C(=O)N)C2=O)cc1"}, {"compound_id": 3221186, "pref_name": "6:2 FLUOROTELOMER SULFONAMIDE AMINE", "inchikey": "TZIPMEZQXPAKPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3", "smiles": "CN(C)CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3449039, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(PHENYLSULFONYL)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "GVFUPLYPROSSQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N6O7S2/c1-32-15-12-16(33-2)23-19(22-15)24-20(27)25-35(30,31)18-17(21-14-10-6-7-11-26(14)18)34(28,29)13-8-4-3-5-9-13/h3-12H,1-2H3,(H2,22,23,24,25,27)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(nc3ccccn23)S(=O)(=O)c4ccccc4)n1"}, {"compound_id": 3448785, "pref_name": "ERYTHRO-1-CINNAMYL-3-((2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "IZTBJFHZCNUHHX-AQLJLNAUSA-N", "inchi": "InChI=1S/C23H25NO4/c25-22(18-10-11-20-21(16-18)28-15-14-27-20)19-9-5-13-24(23(19)26)12-4-8-17-6-2-1-3-7-17/h1-4,6-8,10-11,16,19,22,25H,5,9,12-15H2/b8-4+/t19-,22+/m1/s1", "smiles": "O[C@H]([C@H]1CCCN(C\\C=C\\c2ccccc2)C1=O)c3ccc4OCCOc4c3"}, {"compound_id": 2125789, "pref_name": "AMUVATINIB", "inchikey": "FOFDIMHVKGYHRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32)", "smiles": "S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1"}, {"compound_id": 3212678, "pref_name": "1,1-DIETHOXYTRIDEC-2-YNE", "inchikey": "HSPGCSUUJFSCEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O2/c1-4-7-8-9-10-11-12-13-14-15-16-17(18-5-2)19-6-3/h17H,4-14H2,1-3H3", "smiles": "CCCCCCCCCCC#CC(OCC)OCC"}, {"compound_id": 3430486, "pref_name": "CARENE", "inchikey": "BQOFWKZOCNGFEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3", "smiles": "CC1=CCC2C(C1)C2(C)C"}, {"compound_id": 3453750, "pref_name": "1-[2-(BUTYLTHIO)-6-FLUOROBENZOTHIAZOL-5-YL]-3-METHYL-4-DIFLUOROMETHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "YTTCDIQBJDTVMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F3N4OS2/c1-3-4-5-24-14-19-10-7-11(9(16)6-12(10)25-14)22-15(23)21(13(17)18)8(2)20-22/h6-7,13H,3-5H2,1-2H3", "smiles": "CCCCSc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2s1"}, {"compound_id": 2124495, "pref_name": "LINDANE", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl"}, {"compound_id": 3245643, "pref_name": "NSC293107 ((10E)-10-METHYL-3,6-DIMETHYLIDENE-3A,4,5,8,9,11A-HEXAHYDROCYCLODECA[B]FURAN-2,7-DIONE)", "inchikey": "DINAUSDUEQEZGW-CMDGGOBGSA-N", "inchi": "InChI=1S/C15H18O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12,14H,2-7H2,1H3/b9-8+", "smiles": "CC1=C/C2OC(=O)C(=C)C2CCC(=C)C(=O)CC1"}, {"compound_id": 3435984, "pref_name": "1-(5-(2-CHLOROPHENYL)-3-(5-HYDROXYBENZOFURAN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-(6H-INDOLO[2,3-B]QUINOXALIN-6-YL)ETHANONE", "inchikey": "LYSLRZUCYORLKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H22ClN5O3/c34-23-9-3-1-7-21(23)28-17-26(30-16-19-15-20(40)13-14-29(19)42-30)37-39(28)31(41)18-38-27-12-6-2-8-22(27)32-33(38)36-25-11-5-4-10-24(25)35-32/h1-16,28,40H,17-18H2", "smiles": "Oc1ccc2oc(cc2c1)C3=NN(C(C3)c4ccccc4Cl)C(=O)Cn5c6ccccc6c7nc8ccccc8nc57"}, {"compound_id": 3440738, "pref_name": "4-METHOXY-BENZENESULFONIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "NYIXKEBTJOUUFX-ZCXSQJBPSA-N", "inchi": "InChI=1S/C28H26O10S/c1-32-18-4-6-19(7-5-18)39(30,31)38-27-23(33-2)10-16(11-24(27)34-3)25-20-12-22-21(36-14-37-22)9-15(20)8-17-13-35-28(29)26(17)25/h4-7,9-12,17,25-26H,8,13-14H2,1-3H3/t17-,25+,26-/m0/s1", "smiles": "COc1ccc(cc1)S(=O)(=O)Oc2c(OC)cc(cc2OC)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3207638, "pref_name": "C15-LAS M=7, N=7", "inchikey": "HKJCXHSOXKOSFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O3S/c1-3-5-7-9-11-13-19(14-12-10-8-6-4-2)20-15-17-21(18-16-20)25(22,23)24/h15-19H,3-14H2,1-2H3,(H,22,23,24)", "smiles": "OS(=O)(C1=CC=C(C=C1)C(CCCCCCC)CCCCCCC)=O"}, {"compound_id": 3262158, "pref_name": "BENZOIC ACID, 5-CHLORO-2-HYDROXY-, METHYL ESTER", "inchikey": "KJWHRMZKJXOWFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3", "smiles": "COC(=O)c1c(O)ccc(Cl)c1"}, {"compound_id": 3259975, "pref_name": "3,3'-[CARBONYLBIS[IMINO(2-METHYL-4,1-PHENYLENE)AZO]]BISNAPHTHALENE-1,5-DISULPHONIC ACID", "inchikey": "XFUDRSZJCBDNPN-UHFFFAOYSA-N", "inchi": "InChI=1/C35H28N6O13S4/c1-19-13-21(9-11-29(19)40-38-23-15-27-25(33(17-23)57(49,50)51)5-3-7-31(27)55(43,44)45)36-35(42)37-22-10-12-30(20(2)14-22)41-39-24-16-28-26(34(18-24)58(52,53)54)6-4-8-32(28)56(46,47)48/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)", "smiles": "OS(=O)(=O)c6cccc1c6cc(cc1S(O)(=O)=O)N=Nc2ccc(cc2C)NC(=O)Nc5ccc(N=Nc4cc3c(cccc3c(c4)S(O)(=O)=O)S(O)(=O)=O)c(C)c5"}, {"compound_id": 3207611, "pref_name": "[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-AMINE, 5,7-DIMETHOXY-", "inchikey": "SJEIPAUSEWIHJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N5O2/c1-13-4-3-5(14-2)12-7(9-4)10-6(8)11-12/h3H,1-2H3,(H2,8,11)", "smiles": "COc1cc(OC)n2nc(N)nc2n1"}, {"compound_id": 2127598, "pref_name": "OLMESARTAN", "inchikey": "VTRAEEWXHOVJFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)", "smiles": "CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1"}, {"compound_id": 3238159, "pref_name": "A,A,A-2-TETRAFLUOROTOLUENE", "inchikey": "DNTHMWUMRGOJRY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3F4NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H", "smiles": "O=N(=O)C1=CC=C(F)C(=C1)C(F)(F)F"}, {"compound_id": 3444886, "pref_name": "5-(3-(4-OXO-4H-CHROMEN-2-YL)BENZYLIDENE)-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "QKQBDHIHDYTIKV-NTEUORMPSA-N", "inchi": "InChI=1S/C19H12N2O3S/c22-15-10-17(24-16-7-2-1-6-13(15)16)12-5-3-4-11(8-12)9-14-18(23)21-19(25)20-14/h1-10H,(H2,20,21,23,25)/b14-9+", "smiles": "O=C1NC(=S)N/C/1=C/c2cccc(c2)C3=CC(=O)c4ccccc4O3"}, {"compound_id": 3433165, "pref_name": "5-AMINO-7-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "CKHGBPOKEIABGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15Cl2F3N6O2/c22-12-2-3-13(15(7-12)21(24,25)26)17-14(8-27)19(28)31-6-5-30(20(31)18(17)32(33)34)10-11-1-4-16(23)29-9-11/h1-4,7,9,17H,5-6,10,28H2", "smiles": "NC1=C(C#N)C(C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])c4ccc(Cl)cc4C(F)(F)F"}, {"compound_id": 3238923, "pref_name": "DIBENZO(C,MNO)CHRYSENE", "inchikey": "ANKRFBWKEPAECS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-7-20-15(4-1)8-10-18-14-19-11-9-16-5-3-6-17-12-13-21(23(18)20)24(19)22(16)17/h1-14H", "smiles": "c1cc2c(cc1)c1c3ccc4cccc5ccc(cc1cc2)c3c45"}, {"compound_id": 3220208, "pref_name": "3-ETHYLHEX-1-ENE", "inchikey": "OLGHJTHQWQKJQQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16/c1-4-7-8(5-2)6-3/h5,8H,2,4,6-7H2,1,3H3", "smiles": "C=CC(CC)CCC"}, {"compound_id": 3239908, "pref_name": "GRAYANOTOX-10-ENE-2,3,5,6,14,16-HEXOL (RHODOMOLLEIN I)", "inchikey": "NXHMKIIWANFGSS-DXFHIEEOSA-N", "inchi": "InChI=1S/C20H32O6/c1-9-10-5-6-11-15(23)19(10,8-18(11,4)25)7-12(21)20(26)13(9)14(22)16(24)17(20,2)3/h10-16,21-26H,1,5-8H2,2-4H3/t10-,11?,12+,13+,14-,15-,16-,18+,19?,20+/m0/s1", "smiles": "C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@@H]([C@@H](C4(C)C)O)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)O"}, {"compound_id": 3436163, "pref_name": "2-(4-CHLOROPHENYL)-6-((4-METHYLPIPERAZIN-1-YL)METHYL)-4H-CHROMEN-4-ONE", "inchikey": "RSSBGXPJEGPONR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O2/c1-23-8-10-24(11-9-23)14-15-2-7-20-18(12-15)19(25)13-21(26-20)16-3-5-17(22)6-4-16/h2-7,12-13H,8-11,14H2,1H3", "smiles": "CN1CCN(Cc2ccc3OC(=CC(=O)c3c2)c4ccc(Cl)cc4)CC1"}, {"compound_id": 3261323, "pref_name": "ETHYLOCTANEDIOYL DICHLORIDE", "inchikey": "KTLDDJJTQKMYFY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16Cl2O2/c1-2-8(10(12)14)6-4-3-5-7-9(11)13/h8H,2-7H2,1H3", "smiles": "O=C(Cl)CCCCCC(C(=O)Cl)CC"}, {"compound_id": 3233709, "pref_name": "AMITROLE", "inchikey": "KLSJWNVTNUYHDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)", "smiles": "Nc1[nH]ncn1"}, {"compound_id": 3254237, "pref_name": "SPARTEINE, 13-HYDROXY", "inchikey": "SUMYRMXHXLJUCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26N2O/c18-15-6-2-4-8-17(15)10-12-9-13(15)11-16-7-3-1-5-14(12)16/h12-14,18H,1-11H2", "smiles": "C1CCN2CC3CC(CN4CCCCC34O)C2C1"}, {"compound_id": 3213759, "pref_name": "1-NAPHTHALENESULFONAMIDE, 6-AMINO-5-[(2-CHLORO-4-NITROPHENYL)AZO]-N-METHYL-", "inchikey": "GPBGNHRBAZSRJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN5O4S/c1-20-28(26,27)16-4-2-3-12-11(16)6-7-14(19)17(12)22-21-15-8-5-10(23(24)25)9-13(15)18/h2-9,20H,19H2,1H3/b22-21+", "smiles": "CNS(=O)(=O)c1cccc2c(N=Nc3c(Cl)cc(cc3)[N+](=O)[O-])c(N)ccc12"}, {"compound_id": 3255795, "pref_name": "1-ISOPENTYLOXY-1-PROPOXYPROPANE", "inchikey": "LKIPPJXMIREVSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O2/c1-5-8-12-11(6-2)13-9-7-10(3)4/h10-11H,5-9H2,1-4H3", "smiles": "CCCOC(CC)OCCC(C)C"}, {"compound_id": 3459536, "pref_name": "3-(5-CHLORO-1H-INDOL-3-YL)-N-((5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL)METHYL)PROPANAMIDE", "inchikey": "KEASJTQEEIHLFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClF3N3O2/c22-14-2-4-18-16(7-14)12(9-26-18)1-6-20(29)28-11-13-10-27-19-5-3-15(8-17(13)19)30-21(23,24)25/h2-5,7-10,26-27H,1,6,11H2,(H,28,29)", "smiles": "FC(F)(F)Oc1ccc2[nH]cc(CNC(=O)CCc3c[nH]c4ccc(Cl)cc34)c2c1"}, {"compound_id": 3199577, "pref_name": "MOXAZOCINE", "inchikey": "IOZWXJXXVLARQC-SQNIBIBYSA-N", "inchi": "InChI=1S/C18H25NO2/c1-18-7-8-19(11-12-3-4-12)16(17(18)21-2)9-13-5-6-14(20)10-15(13)18/h5-6,10,12,16-17,20H,3-4,7-9,11H2,1-2H3/t16-,17+,18+/m1/s1", "smiles": "CO[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC4CC4"}, {"compound_id": 3216416, "pref_name": "ACETIC ACID, MERCAPTO-, BUTYL ESTER", "inchikey": "SKGVGRLWZVRZDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2S/c1-2-3-4-8-6(7)5-9/h9H,2-5H2,1H3", "smiles": "CCCCOC(=O)CS"}, {"compound_id": 3441279, "pref_name": "ETHYL 2-(2-CHLORO-4-FLUORO-5-(1-HYDROXY-3-OXO-1H-ISOINDOL-2(3H,3AH,4H,5H,6H,7H,7AH)-YL)PHENOXY)ACETATE", "inchikey": "ZZZSTYODQFTTEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClFNO5/c1-2-25-16(22)9-26-15-8-14(13(20)7-12(15)19)21-17(23)10-5-3-4-6-11(10)18(21)24/h7-8,10-11,17,23H,2-6,9H2,1H3", "smiles": "CCOC(=O)COc1cc(N2C(O)C3CCCCC3C2=O)c(F)cc1Cl"}, {"compound_id": 3203879, "pref_name": "2,6-DICHLORO-4-HYDROQUINONE", "inchikey": "QQAHQUBHRBQWBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H", "smiles": "Oc1cc(Cl)c(O)c(Cl)c1"}, {"compound_id": 3447654, "pref_name": "ATHALIADIOL", "inchikey": "SHQCNRYQSXDOBA-HXFLOGBXSA-N", "inchi": "InChI=1S/C24H34O9/c1-12-7-19(32-14(3)26)23(10-30-13(2)25)17(9-16(27)20(28)24(23)11-31-24)22(12,4)18-8-15-5-6-29-21(15)33-18/h5-6,12,15-21,27-28H,7-11H2,1-4H3/t12-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24-/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](C[C@@H](O)[C@H](O)[C@]23CO3)[C@@]1(C)[C@@H]4C[C@H]5C=CO[C@H]5O4"}, {"compound_id": 3450150, "pref_name": "PROPIONALDEHYDE O-2-(4-(2-ETHYLBUTYL)PHENOXY)ETHYL OXIME", "inchikey": "XGJSRGFOFWKZER-WOJGMQOQSA-N", "inchi": "InChI=1S/C17H27NO2/c1-4-11-18-20-13-12-19-17-9-7-16(8-10-17)14-15(5-2)6-3/h7-11,15H,4-6,12-14H2,1-3H3/b18-11+", "smiles": "CC\\C=N\\OCCOc1ccc(CC(CC)CC)cc1"}, {"compound_id": 3219193, "pref_name": "6,6'-(DECANE-1,10-DIYL)BIS(1,3,5-TRIAZINE-2,4-DIAMINE)", "inchikey": "NJMHCYOBRBPKCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28N10/c17-13-21-11(22-14(18)25-13)9-7-5-3-1-2-4-6-8-10-12-23-15(19)26-16(20)24-12/h1-10H2,(H4,17,18,21,22,25)(H4,19,20,23,24,26)", "smiles": "Nc1nc(CCCCCCCCCCc2nc(N)nc(N)n2)nc(N)n1"}, {"compound_id": 3194322, "pref_name": "1-(2-ETHOXY-2-OXOETHYL)-3-METHYL-2-[5-(1-PHENYL-1H-PYRAZOL-3-YL)FURAN-2-YL]-1H-BENZIMIDAZOLIUM BROMIDE", "inchikey": "VOOSKLSHLGPBBM-UHFFFAOYSA-N", "inchi": "InChI=1/C25H24N4O3.BrH/c1-3-31-24(30)17-28-21-12-8-7-11-20(21)27(2)25(28)23-14-13-22(32-23)19-15-16-29(26-19)18-9-5-4-6-10-18;/h4-16,25H,3,17H2,1-2H3;1H", "smiles": "[Br-].CCOC(=O)C[NH+]1C(N(C)c2ccccc12)c3oc(cc3)c4ccn(n4)c5ccccc5"}, {"compound_id": 2321602, "pref_name": "CHLOPHEDIANOL", "inchikey": "WRCHFMBCVFFYEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3", "smiles": "CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl"}, {"compound_id": 3439886, "pref_name": "(2E)-1-(3-BROMOTHIOPHEN-2-YL)-3-(4-PIPERIDIN-1-YLPHENYL)PROP-2-EN-1-ONE", "inchikey": "FHVFZADSMARYPO-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H18BrNOS/c19-16-10-13-22-18(16)17(21)9-6-14-4-7-15(8-5-14)20-11-2-1-3-12-20/h4-10,13H,1-3,11-12H2/b9-6+", "smiles": "Brc1ccsc1C(=O)\\C=C\\c2ccc(cc2)N3CCCCC3"}, {"compound_id": 3242687, "pref_name": "10:2 FLUOROTELOMER ALDEHYDE", "inchikey": "DFKYJTGKLKVXAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3F21O/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2H,1H2", "smiles": "C(C=O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3450746, "pref_name": "1,7-DIBROMO-2,8-DIMETHOXY-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "SABBZZVXOKHKES-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Br2N2O2/c1-22-14-5-3-12-10(16(14)18)7-20-9-21(12)8-11-13(20)4-6-15(23-2)17(11)19/h3-6H,7-9H2,1-2H3", "smiles": "COc1ccc2N3CN(Cc2c1Br)c4ccc(OC)c(Br)c4C3"}, {"compound_id": 3254939, "pref_name": "2-METHYL-5-PROPYL-CYCLOHEX-2-EN-1-ONE", "inchikey": "PGOHXVFJIXDZAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-3-4-9-6-5-8(2)10(11)7-9/h5,9H,3-4,6-7H2,1-2H3", "smiles": "CCCC1CC=C(C)C(=O)C1"}, {"compound_id": 3218120, "pref_name": "N-(2-AMINOETHYL)-N'-OCTYLETHYLENEDIAMINE", "inchikey": "YBUMEUMBIWOBBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H29N3/c1-2-3-4-5-6-7-9-14-11-12-15-10-8-13/h14-15H,2-13H2,1H3", "smiles": "CCCCCCCCNCCNCCN"}, {"compound_id": 3243677, "pref_name": "SULFONAMIDES, C4-8-ALKANE, PERFLUORO, N-ETHYL-N-(HYDROXYETHYL)-, POLYMER WITH 1,1'-METHYLENEBIS[4-ISOCYANATOBENZENE] AND POLYMETHYLENEPOLYPHENYLENE ISOCYANATE, 2-ETHYLHEXYL ESTERS, ME ET KETONE OXIME-BLOCKED", "inchikey": "SJENKDGKIYUBGZ-HDCDBCLTSA-N", "inchi": "InChI=1S/C31H29F17N4O6S.C27H37N3O4/c1-4-17(3)51-58-23(54)50-21-12-8-19(9-13-21)16-18-6-10-20(11-7-18)49-22(53)57-15-14-52(5-2)59(55,56)31(47,48)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)46;1-5-8-9-21(7-3)19-33-26(31)28-24-14-10-22(11-15-24)18-23-12-16-25(17-13-23)29-27(32)34-30-20(4)6-2/h6-13H,4-5,14-16H2,1-3H3,(H,49,53)(H,50,54);10-17,21H,5-9,18-19H2,1-4H3,(H,28,31)(H,29,32)", "smiles": "[H]c1cc(C([H])([H])c2ccc(N([H])C(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)ccc1N([H])C(=O)ON=C(C)CC.[H]N(C(=O)OCC([H])(CC)CCCC)c1ccc(Cc2ccc(N([H])C(=O)ON=C(C)CC)cc2)cc1"}, {"compound_id": 3220644, "pref_name": "ETHAMETSULFURON METHYL METABOLITE (IN-A9795)", "inchikey": "OAKVSYLSGAGQJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N5O/c1-6-3-7-2(5)8-4(10)9-3/h1H3,(H4,5,6,7,8,9,10)", "smiles": "CNC1=NC(=NC(=N1)N)O"}, {"compound_id": 3193728, "pref_name": "HEPTAFLUOROBUTYRYL CHLORIDE", "inchikey": "WFELVFKXQJYPSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4ClF7O/c5-1(13)2(6,7)3(8,9)4(10,11)12", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(Cl)=O"}, {"compound_id": 3440457, "pref_name": "(E)-METHYL 2-(2-(((5-(4-CHLOROPHENOXY)-1,3-DIMETHYL-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "MRWWXFSQADOGPG-WATRGXKZSA-N", "inchi": "InChI=1S/C23H23ClN4O5/c1-15-20(22(28(2)26-15)33-18-11-9-17(24)10-12-18)13-25-32-14-16-7-5-6-8-19(16)21(27-31-4)23(29)30-3/h5-13H,14H2,1-4H3/b25-13+,27-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C\\c2c(C)nn(C)c2Oc3ccc(Cl)cc3"}, {"compound_id": 3444810, "pref_name": "2-METHOXY-5-(((4-METHOXYBENZYL)(4-METHOXYPHENYL)AMINO)METHYL)PHENOL", "inchikey": "XAKLPDFRHYRALQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25NO4/c1-26-20-9-4-17(5-10-20)15-24(19-7-11-21(27-2)12-8-19)16-18-6-13-23(28-3)22(25)14-18/h4-14,25H,15-16H2,1-3H3", "smiles": "COc1ccc(CN(Cc2ccc(OC)c(O)c2)c3ccc(OC)cc3)cc1"}, {"compound_id": 3217602, "pref_name": "1,7-NAPHTHALENEDISULFONIC ACID, 4-(BENZOYLAMINO)-5-HYDROXY-6-[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AZO]-", "inchikey": "RSAJRSTYJBDQBB-UHFFFAOYSA-N", "inchi": "InChI=1/C25H21N3O14S4/c29-24-22-18(20(44(33,34)35)11-10-19(22)26-25(30)15-4-2-1-3-5-15)14-21(45(36,37)38)23(24)28-27-16-6-8-17(9-7-16)43(31,32)13-12-42-46(39,40)41/h1-11,14,29H,12-13H2,(H,26,30)(H,33,34,35)(H,36,37,38)(H,39,40,41)", "smiles": "O=C(NC1=CC=C(C=2C=C(C(N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)=C(O)C12)S(=O)(=O)O)S(=O)(=O)O)C=4C=CC=CC4"}, {"compound_id": 3443716, "pref_name": "2-(5-FLUOROBENZO[D]OXAZOL-2-YL)-3-(3,4,5-TRIMETHOXYPHENYL)ACRYLONITRILE", "inchikey": "OHHSRRABSMKMGW-WUXMJOGZSA-N", "inchi": "InChI=1S/C19H15FN2O4/c1-23-16-7-11(8-17(24-2)18(16)25-3)6-12(10-21)19-22-14-9-13(20)4-5-15(14)26-19/h4-9H,1-3H3/b12-6+", "smiles": "COc1cc(\\C=C(/C#N)\\c2oc3ccc(F)cc3n2)cc(OC)c1OC"}, {"compound_id": 3221666, "pref_name": "ACETIC ACID, (3-METHYLBUTOXY)-", "inchikey": "CLUKHRLTJBCIBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-6(2)3-4-10-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)", "smiles": "CC(C)CCOCC(=O)O"}, {"compound_id": 3194258, "pref_name": "2-(CHLOROMETHYL)THIOPHENE", "inchikey": "FUOHKPSBGLXIRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClS/c6-4-5-2-1-3-7-5/h1-3H,4H2", "smiles": "ClCc1cccs1"}, {"compound_id": 3204312, "pref_name": "DENPIDAZONE", "inchikey": "GRVNQARSZQOQTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-2-3-14-17-18(23)20(25)22(16-12-8-5-9-13-16)21(19(17)24)15-10-6-4-7-11-15/h4-13,17H,2-3,14H2,1H3", "smiles": "CCCCC1=C(O)N(N(C(=O)C1=O)c2ccccc2)c3ccccc3"}, {"compound_id": 3235681, "pref_name": "1,1'-THIODIPROPAN-2-OL", "inchikey": "WGLYLHNRGWWZMW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O2S/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3", "smiles": "OC(C)CSCC(O)C"}, {"compound_id": 3200576, "pref_name": "M-TOLYLACETIC ACID", "inchikey": "GJMPSRSMBJLKKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)", "smiles": "Cc1cccc(CC(=O)O)c1"}, {"compound_id": 3446637, "pref_name": "2-BROMO-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)HEXANAMIDE", "inchikey": "OACLVFKLTUJGNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrF3N3OS/c1-2-3-4-5(10)6(17)14-8-16-15-7(18-8)9(11,12)13/h5H,2-4H2,1H3,(H,14,16,17)", "smiles": "CCCCC(Br)C(=O)Nc1nnc(s1)C(F)(F)F"}, {"compound_id": 3241098, "pref_name": "INABENFIDE", "inchikey": "PFDCOZXELJAUTR-UHFFFAOYNA-N", "inchi": "InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24)/t18-/m0/s1", "smiles": "OC(c1ccccc1)c1c(NC(=O)c2ccncc2)ccc(Cl)c1"}, {"compound_id": 3235312, "pref_name": "OXIRANYLMETHYL 3-(OXIRANYLMETHOXY)PROPIONATE", "inchikey": "OOZIORGGHDGCLG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O5/c10-9(14-6-8-5-13-8)1-2-11-3-7-4-12-7/h7-8H,1-6H2", "smiles": "O=C(OCC1OC1)CCOCC2OC2"}, {"compound_id": 3195433, "pref_name": "S-METHYL CHLOROTHIOFORMATE", "inchikey": "YPSUCTSXOROPBS-UHFFFAOYSA-N", "inchi": "InChI=1/C2H3ClOS/c1-5-2(3)4/h1H3", "smiles": "O=C(Cl)SC"}, {"compound_id": 3243782, "pref_name": "7-METHYL-3-PHENYL-2-SULFANYLIDENE-2,3,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(1H)-ONE", "inchikey": "IVSIHDBMSUYSAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2OS2/c1-10-7-8-12-13(9-10)22-15-14(12)16(20)19(17(21)18-15)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,21)", "smiles": "CC1CCC2=C(C1)SC3=C2C(=O)N(C(=S)N3)C4=CC=CC=C4"}, {"compound_id": 3261238, "pref_name": "BIS[(OXIRAN-2-YL)METHYL] BENZENE-1,4-DICARBOXYLATE", "inchikey": "NEPKLUNSRVEBIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O6/c15-13(19-7-11-5-17-11)9-1-2-10(4-3-9)14(16)20-8-12-6-18-12/h1-4,11-12H,5-8H2", "smiles": "O=C(OCC1CO1)c1ccc(cc1)C(=O)OCC1CO1"}, {"compound_id": 3428222, "pref_name": "6H-INDOLO[2,3-B]QUINOLINE ", "inchikey": "RDFSPMPXDYGXHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2/c1-3-7-13-10(5-1)9-12-11-6-2-4-8-14(11)17-15(12)16-13/h1-9H,(H,16,17)", "smiles": "c1ccc2[nH]c3nc4ccccc4c3cc2c1"}, {"compound_id": 3249584, "pref_name": "6-HYDROXYNAPHTHALENE-2-SULFONIC ACID", "inchikey": "VVPHSMHEYVOVLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)", "smiles": "Oc1ccc2cc(ccc2c1)S(O)(=O)=O"}, {"compound_id": 3249930, "pref_name": "4-TERT-BUTYL-2-NITROANILINE", "inchikey": "YXTJXBPEGJNGKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-10(2,3)7-4-5-8(11)9(6-7)12(13)14/h4-6H,11H2,1-3H3", "smiles": "CC(C)(C)c1ccc(N)c(c1)[N+](=O)[O-]"}, {"compound_id": 3212904, "pref_name": "METHYL DIETHYLDITHIOCARBAMATE", "inchikey": "JYRXPFCUABYLPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3", "smiles": "CCN(CC)C(=S)SC"}, {"compound_id": 3243709, "pref_name": "1,8-DICHLOROANTHRAQUINONE", "inchikey": "VBQNYYXVDQUKIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6Cl2O2/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6H", "smiles": "Clc1cccc2c1C(=O)c1c(Cl)cccc1C2=O"}, {"compound_id": 3456901, "pref_name": "(E)-(1-METHYL-1H-IMIDAZOL-2-YL)(2-(PHENOXYMETHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "KVCKRDRTJWLOGN-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H19N3O2/c1-22-13-12-20-19(22)18(21-23-2)17-11-7-6-8-15(17)14-24-16-9-4-3-5-10-16/h3-13H,14H2,1-2H3/b21-18+", "smiles": "CO\\N=C(/c1ccccc1COc2ccccc2)\\c3nccn3C"}, {"compound_id": 3442761, "pref_name": "3-(5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL)-2-STYRYLQUINAZOLIN-4(3H)-ONE", "inchikey": "IHUVXXWPDNMGMC-XNTDXEJSSA-N", "inchi": "InChI=1S/C24H15ClN4O2/c25-18-13-11-17(12-14-18)22-27-28-24(31-22)29-21(15-10-16-6-2-1-3-7-16)26-20-9-5-4-8-19(20)23(29)30/h1-15H/b15-10+", "smiles": "Clc1ccc(cc1)c2oc(nn2)N3C(=Nc4ccccc4C3=O)\\C=C\\c5ccccc5"}, {"compound_id": 3433514, "pref_name": "N-(2,6-DIFLUOROBENZOYL)-N'-(3-BROMO-4-HEPTAFLUOROISOPROPYLPHENYL)UREA", "inchikey": "MUDFXATURRQOKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H8BrF9N2O2/c18-9-6-7(4-5-8(9)15(21,16(22,23)24)17(25,26)27)28-14(31)29-13(30)12-10(19)2-1-3-11(12)20/h1-6H,(H2,28,29,30,31)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(c(Br)c2)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3241178, "pref_name": "2-HYDROXY-3-METHYLVALERIC ACID", "inchikey": "RILPIWOPNGRASR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)", "smiles": "O=C(O)C(O)C(C)CC"}, {"compound_id": 3434520, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-2,4-DIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "KXTYESJGIYSHKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O3/c1-14-10-15(2)12-18(11-14)23(28)26(24(5,6)7)25-22(27)19-8-9-21-20(17(19)4)13-16(3)29-21/h8-12,16H,13H2,1-7H3,(H,25,27)", "smiles": "CC1Cc2c(C)c(ccc2O1)C(=O)NN(C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 2127221, "pref_name": "LISURIDE", "inchikey": "BKRGVLQUQGGVSM-KBXCAEBGSA-N", "inchi": "InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1", "smiles": "CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1"}, {"compound_id": 3193776, "pref_name": "10-CHLORO-5,10-DIHYDROPHENARSAZINE", "inchikey": "PBNSPNYJYOYWTA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9AsClN/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,15H", "smiles": "Cl[As]1c2ccccc2Nc3ccccc13"}, {"compound_id": 3442021, "pref_name": "3-(HYDROXY(4-PENTYLPHENYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "VYYRRYFPWQCCAM-ZCXUNETKSA-N", "inchi": "InChI=1S/C19H25NO3/c1-4-5-6-7-14-8-10-15(11-9-14)18(22)17-16(21)12-20(13(2)3)19(17)23/h8-11,13,22H,4-7,12H2,1-3H3/b18-17-", "smiles": "CCCCCc1ccc(cc1)\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 3240220, "pref_name": "2-CYCLOPENTYL-6-ISOPROPYLPHENOL", "inchikey": "QAASULYKVXLJKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-10(2)12-8-5-9-13(14(12)15)11-6-3-4-7-11/h5,8-11,15H,3-4,6-7H2,1-2H3", "smiles": "CC(C)c1cccc(C2CCCC2)c1O"}, {"compound_id": 3443114, "pref_name": "N,N'-(DIBENZO[B,J][1,10]PHENANTHROLINE-3,10-DIYLBIS(METHYLENE))DIPROPAN-1-AMINE", "inchikey": "OMEMJMANSQHEGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N4/c1-3-11-29-17-19-5-9-25-23(13-19)15-21-7-8-22-16-24-14-20(18-30-12-4-2)6-10-26(24)32-28(22)27(21)31-25/h5-10,13-16,29-30H,3-4,11-12,17-18H2,1-2H3", "smiles": "CCCNCc1ccc2nc3c(ccc4cc5cc(CNCCC)ccc5nc34)cc2c1"}, {"compound_id": 3216776, "pref_name": "TRICOSANE", "inchikey": "FIGVVZUWCLSUEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3", "smiles": "C(CCCCCCCCCCC)CCCCCCCCCCC"}, {"compound_id": 3225861, "pref_name": "ACETIC ACID, 2-METHYLHYDRAZIDE", "inchikey": "OMMMMWZZJZZMLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O/c1-3(6)5-4-2/h4H,1-2H3,(H,5,6)", "smiles": "CNNC(=O)C"}, {"compound_id": 3209803, "pref_name": "3-(2-FURYL)ACRYLALDEHYDE.", "inchikey": "VZIRCHXYMBFNFD-HNQUOIGGSA-N", "inchi": "InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1+", "smiles": "O=C/C=C/c1occc1"}, {"compound_id": 2321275, "pref_name": "SULOPENEM ETZADROXIL", "inchikey": "NBPVNGWRLGHULH-JKOUTOBWSA-N", "inchi": "InChI=1S/C19H27NO7S3/c1-4-11(5-2)17(23)26-9-27-18(24)14-19(28-12-6-7-30(25)8-12)29-16-13(10(3)21)15(22)20(14)16/h10-13,16,21H,4-9H2,1-3H3/t10-,12+,13+,16-,30?/m1/s1", "smiles": "CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S+]([O-])C2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12"}, {"compound_id": 3428803, "pref_name": "1,1,1-TRIFLUORODECAN-2-ONE ", "inchikey": "OQHGRUHRHLFMBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17F3O/c1-2-3-4-5-6-7-8-9(14)10(11,12)13/h2-8H2,1H3", "smiles": "CCCCCCCCC(=O)C(F)(F)F"}, {"compound_id": 3192989, "pref_name": "SODIUM O-[BIS(3,5-DICHLORO-2-HYDROXYPHENYL)METHYL]BENZENESULPHONATE", "inchikey": "HNTNBFWCACDSSS-UHFFFAOYSA-M", "inchi": "InChI=1/C19H12Cl4O5S.Na/c20-9-5-12(18(24)14(22)7-9)17(13-6-10(21)8-15(23)19(13)25)11-3-1-2-4-16(11)29(26,27)28;/h1-8,17,24-25H,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=CC1C(C=2C=C(Cl)C=C(Cl)C2O)C=3C=C(Cl)C=C(Cl)C3O"}, {"compound_id": 3455379, "pref_name": "2,6-DIFLUORO-N-(3-METHYL-4-(1,1,2,2-TETRAFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "VUUZDSMAZNXEHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F6N2O4S/c1-8-7-9(5-6-12(8)30(28,29)17(22,23)15(20)21)24-16(27)25-14(26)13-10(18)3-2-4-11(13)19/h2-7,15H,1H3,(H2,24,25,26,27)", "smiles": "Cc1cc(NC(=O)NC(=O)c2c(F)cccc2F)ccc1S(=O)(=O)C(F)(F)C(F)F"}, {"compound_id": 3450886, "pref_name": "2-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYLIMINO]-5,7-DIMETHYL-2H-1,2,4-THIADIAZOLO[2,3-A]PYRIMIDINE", "inchikey": "HKHPQXWQQBMWMP-PYCFMQQDSA-N", "inchi": "InChI=1S/C18H13Cl2N5O2S/c1-8-6-9(2)25-17(21-8)23-18(28-25)22-16(26)14-10(3)27-24-15(14)12-5-4-11(19)7-13(12)20/h4-7H,1-3H3/b22-18-", "smiles": "CC1=NC2=N\\C(=N\\C(=O)c3c(C)onc3c4ccc(Cl)cc4Cl)\\SN2C(=C1)C"}, {"compound_id": 3250065, "pref_name": "N,N-DIMETHYL-P-BROMOANILINE", "inchikey": "XYZWMVYYUIMRIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10BrN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3", "smiles": "CN(C)c1ccc(Br)cc1"}, {"compound_id": 3441079, "pref_name": "1-(2-THIENYLMETHYL)-2-(NITROMETHYLENE)IMIDAZOLIDINE ", "inchikey": "ROCQHRLEURJXGG-VQHVLOKHSA-N", "inchi": "InChI=1S/C9H11N3O2S/c13-12(14)7-9-10-3-4-11(9)6-8-2-1-5-15-8/h1-2,5,7,10H,3-4,6H2/b9-7+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2cccs2"}, {"compound_id": 3224280, "pref_name": "DECANE, 1,10-DICHLORO-", "inchikey": "RBBNTRDPSVZESY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20Cl2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-10H2", "smiles": "ClCCCCCCCCCCCl"}, {"compound_id": 3241444, "pref_name": "2-METHOXY-4-NITROANILINE", "inchikey": "GVBHRNIWBGTNQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3", "smiles": "COc1cc(ccc1N)[N+]([O-])=O"}, {"compound_id": 3219296, "pref_name": "(4-CHLOROPHENYL) (4-HYDROXY-3,5-DIMETHOXYPHENYL) KETONE", "inchikey": "NIWZWPORQPHZPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClO4/c1-19-12-7-10(8-13(20-2)15(12)18)14(17)9-3-5-11(16)6-4-9/h3-8,18H,1-2H3", "smiles": "COc1cc(cc(OC)c1O)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3432900, "pref_name": "2-[6-(5-BUTOXY-INDAN-1-YLAMINO)-PURIN-9-YL]-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL ", "inchikey": "LMZGLZFXZMHKGL-OPIJFSDVSA-N", "inchi": "InChI=1S/C23H29N5O5/c1-2-3-8-32-14-5-6-15-13(9-14)4-7-16(15)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(10-29)33-23/h5-6,9,11-12,16-17,19-20,23,29-31H,2-4,7-8,10H2,1H3,(H,24,25,27)/t16?,17-,19-,20-,23-/m1/s1", "smiles": "CCCCOc1ccc2C(CCc2c1)Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O"}, {"compound_id": 3218827, "pref_name": "2-(DIMETHYLAMINO)BENZOTHIAZOL-6-OL", "inchikey": "PTSXJPLARKXKFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2OS/c1-11(2)9-10-7-4-3-6(12)5-8(7)13-9/h3-5,12H,1-2H3", "smiles": "CN(C)c1nc2c(s1)cc(O)cc2"}, {"compound_id": 3229833, "pref_name": "4-PHENYLSPIRO[FURAN-2(3H),1'(3'H)-ISOBENZOFURAN]-3,3'-DIONE", "inchikey": "ZFKJVJIDPQDDFY-UHFFFAOYSA-N", "inchi": "InChI=1/C17H10O4/c18-15-13(11-6-2-1-3-7-11)10-20-17(15)14-9-5-4-8-12(14)16(19)21-17/h1-10H", "smiles": "O=C1OC2(OC=C(C=3C=CC=CC3)C2=O)C=4C=CC=CC14"}, {"compound_id": 3200547, "pref_name": "OCTYL ISOVALERATE", "inchikey": "FUBGRVHGQADOJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3", "smiles": "CCCCCCCCOC(=O)CC(C)C"}, {"compound_id": 3247494, "pref_name": "35-HYDROXY-3,6,9,12,15,18,21,24,27,30,33-UNDECAOXAPENTATRIACONTYL TETRADECANOATE", "inchikey": "MMEFQEDXQMHIBD-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCC"}, {"compound_id": 3226627, "pref_name": "PYRIDINE, 2-CHLORO-3-NITRO-", "inchikey": "UUOLETYDNTVQDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3ClN2O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H", "smiles": "[O-][N+](=O)c1cccnc1Cl"}, {"compound_id": 3451103, "pref_name": "3-(1-ISONICOTINOYL-3-(3-METHOXYPHENYL)-1H-PYRAZOL-5-YL)-2H-CHROMEN-2-ONE", "inchikey": "LTWQZMDGHPDREE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17N3O4/c1-31-19-7-4-6-17(13-19)21-15-22(28(27-21)24(29)16-9-11-26-12-10-16)20-14-18-5-2-3-8-23(18)32-25(20)30/h2-15H,1H3", "smiles": "COc1cccc(c1)c2cc(C3=Cc4ccccc4OC3=O)n(n2)C(=O)c5ccncc5"}, {"compound_id": 3432236, "pref_name": "SID14723793 ", "inchikey": "OXTDBAQSCKLANI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7ClN2O/c13-9-3-4-11-10(6-9)15-12(16-11)8-2-1-5-14-7-8/h1-7H", "smiles": "Clc1ccc2oc(nc2c1)c3cccnc3"}, {"compound_id": 3443541, "pref_name": "BENZOYL CHLORIDE", "inchikey": "PASDCCFISLVPSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H", "smiles": "ClC(=O)c1ccccc1"}, {"compound_id": 3200355, "pref_name": "2-[(1-ETHYL-2(1H)-QUINOLYLIDENE)METHYL]-1-(4-SULPHONATOBUTYL)QUINOLINIUM", "inchikey": "KJPXJAFAOHLARG-UHFFFAOYSA-N", "inchi": "InChI=1/C25H26N2O3S/c1-2-26-22(15-13-20-9-3-5-11-24(20)26)19-23-16-14-21-10-4-6-12-25(21)27(23)17-7-8-18-31(28,29)30/h3-6,9-16,19H,2,7-8,17-18H2,1H3", "smiles": "O=S(=O)([O-])CCCC[N+]1=C(C=CC=2C=CC=CC21)C=C3C=CC=4C=CC=CC4N3CC"}, {"compound_id": 3258148, "pref_name": "BIPHENYL-2-YL 2,3-EPOXYPROPYL ETHER", "inchikey": "DNVXWIINBUTFEP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O2/c1-2-6-12(7-3-1)14-8-4-5-9-15(14)17-11-13-10-16-13/h1-9,13H,10-11H2", "smiles": "O(C=1C=CC=CC1C=2C=CC=CC2)CC3OC3"}, {"compound_id": 3248162, "pref_name": "2-[2-CHLORO-6-(ISOPROPYL)-3-METHYLPHENOXY]ETHYL(DIMETHYL)AMMONIUM CHLORIDE", "inchikey": "BLCVTWPNYTVCSH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22ClNO.ClH/c1-10(2)12-7-6-11(3)13(15)14(12)17-9-8-16(4)5;/h6-7,10H,8-9H2,1-5H3;1H", "smiles": "[Cl-].ClC1=C(OCC[NH+](C)C)C(=CC=C1C)C(C)C"}, {"compound_id": 3445933, "pref_name": "1,1'-(1,4-PHENYLENEBIS(METHYLENE))BIS(3-(4-(PYRIMIDIN-2-YL)PIPERAZINE-1-CARBONYL)PYRIDINIUM)BROMIDE", "inchikey": "IQMMKPVIIZLGLR-UHFFFAOYSA-L", "inchi": "InChI=1S/C36H38N10O2.2BrH/c47-33(43-17-21-45(22-18-43)35-37-11-3-12-38-35)31-5-1-15-41(27-31)25-29-7-9-30(10-8-29)26-42-16-2-6-32(28-42)34(48)44-19-23-46(24-20-44)36-39-13-4-14-40-36;;/h1-16,27-28H,17-26H2;2*1H/q+2;;/p-2", "smiles": "[Br-].[Br-].O=C(N1CCN(CC1)c2ncccn2)c3ccc[n+](Cc4ccc(C[n+]5cccc(c5)C(=O)N6CCN(CC6)c7ncccn7)cc4)c3"}, {"compound_id": 3242867, "pref_name": "2-METHYLHEPT-2-ENE", "inchikey": "WEPNJTDVIIKRIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h7H,4-6H2,1-3H3", "smiles": "CCCCC=C(C)C"}, {"compound_id": 3458866, "pref_name": "6-HYDROXY-2,2-PENTAMETHYLENE-2,3-DIHYDROBENZOPYRAN-4-ONE THIOSEMICARBAZONE", "inchikey": "YEMGJZTZOPNWLS-SFQUDFHCSA-N", "inchi": "InChI=1S/C15H19N3O2S/c16-14(21)18-17-12-9-15(6-2-1-3-7-15)20-13-5-4-10(19)8-11(12)13/h4-5,8,19H,1-3,6-7,9H2,(H3,16,18,21)/b17-12+", "smiles": "NC(=S)N\\N=C\\1/CC2(CCCCC2)Oc3ccc(O)cc13"}, {"compound_id": 3440265, "pref_name": "2-(DICHLOROMETHYL)-5,5-DIMETHYL-1,3-DIOXANE", "inchikey": "BIMANJZHFDZDFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12Cl2O2/c1-7(2)3-10-6(5(8)9)11-4-7/h5-6H,3-4H2,1-2H3", "smiles": "CC1(C)COC(OC1)C(Cl)Cl"}, {"compound_id": 3250626, "pref_name": "4,4'-METHYLENEBIS(2,6-DI-T-BUTYLPHENOL)", "inchikey": "MDWVSAYEQPLWMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3", "smiles": "CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C"}, {"compound_id": 3243636, "pref_name": "4,4-DIMETHYL-5-METHYLIDENEOXOLAN-2-ONE", "inchikey": "LYLCSFCDRCQMOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-5-7(2,3)4-6(8)9-5/h1,4H2,2-3H3", "smiles": "CC1(CC(=O)OC1=C)C"}, {"compound_id": 3251772, "pref_name": "(1R,2S)-2-(AMINOMETHYL)-1-(3-METHOXYPHENYL)CYCLOHEXAN-1-OL (N-BISDESMETHYL TRAMADOL)", "inchikey": "QNPPIKMBCJUUTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3", "smiles": "COC1=CC=CC(=C1)C2(CCCCC2CN)O"}, {"compound_id": 3439021, "pref_name": "3-(4-NITRO-PHENYLCARBAMOYL)-1-[(4-METHOXY-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "ZIZIVWAJAIPYNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N4O5.ClH/c1-30-19-10-6-16(7-11-19)22-20(26)14-24-12-2-3-15(13-24)21(27)23-17-4-8-18(9-5-17)25(28)29;/h2-13H,14H2,1H3,(H-,22,23,26,27);1H", "smiles": "[Cl-].COc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccc(cc3)[N+](=O)[O-])cc1"}, {"compound_id": 3234307, "pref_name": "HEXAMETHYLENE BIS(CHLOROFORMATE)", "inchikey": "SLYNWPBNJOHZEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12Cl2O4/c9-7(11)13-5-3-1-2-4-6-14-8(10)12/h1-6H2", "smiles": "ClC(=O)OCCCCCCOC(=O)Cl"}, {"compound_id": 3433920, "pref_name": "2-(METHOXYCARBONYL)ALLYL 2-CHLORO-5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)BENZOATE", "inchikey": "QRJMZEAYPSJNGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl2F3O5/c1-10(17(25)27-2)9-28-18(26)13-8-12(4-5-14(13)20)29-16-6-3-11(7-15(16)21)19(22,23)24/h3-8H,1,9H2,2H3", "smiles": "COC(=O)C(=C)COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl"}, {"compound_id": 3194397, "pref_name": "ETHYL (3AR,7R,7AR)-2,2-DIMETHYL-7-[(METHYLSULFONYL)OXY]-3A,6,7,7A-TETRAHYDRO-1,3-BENZODIOXOLE-5-CARBOXYLATE", "inchikey": "VSLJKWHERQGBEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O7S/c1-5-17-12(14)8-6-9-11(19-13(2,3)18-9)10(7-8)20-21(4,15)16/h6,9-11H,5,7H2,1-4H3", "smiles": "CCOC(=O)C1=CC2OC(C)(C)OC2C(C1)OS(C)(=O)=O"}, {"compound_id": 3205386, "pref_name": "ROCIVERINE", "inchikey": "XPYLKZZOBVLVHB-WVGSSIFTSA-N", "inchi": "InChI=1/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3", "smiles": "O=C(OC(C)CN(CC)CC)C1CCCCC1(O)C2CCCCC2"}, {"compound_id": 3457272, "pref_name": "4-(3-BROMOPHENYL)-3-CHLORO-1-(5-((2-(2-CHLOROBENZOYL)-4-METHYLPHENOXY)METHYL)-1,3,4-OXADIAZOL-2-YL)AZETIDIN-2-ONE", "inchikey": "DDJSGYAGMYMQTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18BrCl2N3O4/c1-14-9-10-20(18(11-14)24(33)17-7-2-3-8-19(17)28)35-13-21-30-31-26(36-21)32-23(22(29)25(32)34)15-5-4-6-16(27)12-15/h2-12,22-23H,13H2,1H3", "smiles": "Cc1ccc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(c1)C(=O)c5ccccc5Cl"}, {"compound_id": 3193380, "pref_name": "[3-(TRIMETHOXYSILYL)PROPYL]UREA", "inchikey": "LVACOMKKELLCHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H18N2O4Si/c1-11-14(12-2,13-3)6-4-5-9-7(8)10/h4-6H2,1-3H3,(H3,8,9,10)", "smiles": "O=C(N)NCCC[Si](OC)(OC)OC"}, {"compound_id": 3436552, "pref_name": "2,5-DIPHENYL-4-(4-METHYLSULFONYLPHENYL)-1H-IMIDAZOLE", "inchikey": "VTDFZODTERQBTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O2S/c1-27(25,26)19-14-12-17(13-15-19)21-20(16-8-4-2-5-9-16)23-22(24-21)18-10-6-3-7-11-18/h2-15H,1H3,(H,23,24)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc([nH]c2c3ccccc3)c4ccccc4"}, {"compound_id": 3444911, "pref_name": "2-(5-((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)-N-(ISOXAZOL-3-YL)ACETAMIDE", "inchikey": "GOACLRZALXVPDR-DHDCSXOGSA-N", "inchi": "InChI=1S/C19H12ClN3O4S2/c20-12-3-1-11(2-4-12)14-6-5-13(27-14)9-15-18(25)23(19(28)29-15)10-17(24)21-16-7-8-26-22-16/h1-9H,10H2,(H,21,22,24)/b15-9-", "smiles": "Clc1ccc(cc1)c2oc(\\C=C\\3/SC(=S)N(CC(=O)Nc4ccon4)C3=O)cc2"}, {"compound_id": 3207219, "pref_name": ".BETA.-ALANINE, N-[5-(ACETYLAMINO)-2-METHOXYPHENYL]-N-ETHYL-, 2-METHOXYETHYL ESTER", "inchikey": "JANKXSWDUFKJEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N2O5/c1-5-19(9-8-17(21)24-11-10-22-3)15-12-14(18-13(2)20)6-7-16(15)23-4/h6-7,12H,5,8-11H2,1-4H3,(H,18,20)", "smiles": "CCN(CCC(=O)OCCOC)c1cc(NC(=O)C)ccc1OC"}, {"compound_id": 3433873, "pref_name": "3-(4-METHYLFURAN-3-YL)PROPYL ACETATE", "inchikey": "IRXOPKOJNSZCNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-8-6-12-7-10(8)4-3-5-13-9(2)11/h6-7H,3-5H2,1-2H3", "smiles": "CC(=O)OCCCc1cocc1C"}, {"compound_id": 3252597, "pref_name": "3H-PYRAZOL-3-ONE, 2-(2,5-DICHLOROPHENYL)-2,4-DIHYDRO-5-METHYL-", "inchikey": "FCWUFSJRTXLBTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Cl2N2O/c1-6-4-10(15)14(13-6)9-5-7(11)2-3-8(9)12/h2-3,5H,4H2,1H3", "smiles": "CC1=NN(C(=O)C1)c1c(Cl)ccc(Cl)c1"}, {"compound_id": 3458780, "pref_name": "3-(4-BUTOXYPHENYL)-3-(ETHOXYIMINO)PROPANAL O-ETHYLOXIME", "inchikey": "SMNMNOHCBVTJLY-WOZMVSLESA-N", "inchi": "InChI=1S/C17H26N2O3/c1-4-7-14-20-16-10-8-15(9-11-16)17(19-22-6-3)12-13-18-21-5-2/h8-11,13H,4-7,12,14H2,1-3H3/b18-13+,19-17-", "smiles": "CCCCOc1ccc(cc1)\\C(=N/OCC)\\C\\C=N\\OCC"}, {"compound_id": 3251726, "pref_name": "DISODIUM 4-OXO-4-[[3-(PENTADECYLOXY)PROPYL]AMINO]-2(OR 3)-SULPHONATOBUTYRATE", "inchikey": "CFXBPZOEQLTLNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H43NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-30-18-15-16-23-22(26)20(19-21(24)25)31(27,28)29/h20H,2-19H2,1H3,(H,23,26)(H,24,25)(H,27,28,29)", "smiles": "[Na+].[Na+].CCCCCCCCCCCCCCCOCCCNC(=O)C(CC([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3218807, "pref_name": "4-METHYLPIPERAZINE-1-ETHYLAMINE", "inchikey": "GOWUDHPKGOIDIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17N3/c1-9-4-6-10(3-2-8)7-5-9/h2-8H2,1H3", "smiles": "CN1CCN(CCN)CC1"}, {"compound_id": 3225139, "pref_name": "N-[3-[(AMINOCARBONYL)AMINO]PHENYL]-3-HYDROXY-4-[(4-METHYL-2-NITROPHENYL)AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "DCXYWOIHDVPNQU-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20N6O5/c1-14-9-10-20(21(11-14)31(35)36)29-30-22-18-8-3-2-5-15(18)12-19(23(22)32)24(33)27-16-6-4-7-17(13-16)28-25(26)34/h2-13,32H,1H3,(H,27,33)(H3,26,28,34)", "smiles": "O=C(N)NC1=CC=CC(=C1)NC(=O)C2=CC=3C=CC=CC3C(N=NC4=CC=C(C=C4[N+](=O)[O-])C)=C2O"}, {"compound_id": 3255847, "pref_name": "P-VINYLBIPHENYL", "inchikey": "HDBWAWNLGGMZRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h2-11H,1H2", "smiles": "C=Cc1ccc(cc1)c1ccccc1"}, {"compound_id": 3441259, "pref_name": "2-(5-(ALLYLOXY)-4-CHLORO-2-FLUOROPHENYL)-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "XGFWSJZLIKIRGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFNO2/c1-2-7-22-16-9-15(14(19)8-13(16)18)20-10-11-5-3-4-6-12(11)17(20)21/h2,8-9H,1,3-7,10H2", "smiles": "Fc1cc(Cl)c(OCC=C)cc1N2CC3=C(CCCC3)C2=O"}, {"compound_id": 3202488, "pref_name": "HYDROXY[(1-OXOALLYL)AMINO]ACETIC ACID", "inchikey": "NEYTXADIGVEHQD-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7NO4/c1-2-3(7)6-4(8)5(9)10/h2,4,8H,1H2,(H,6,7)(H,9,10)", "smiles": "O=C(O)C(O)NC(=O)C=C"}, {"compound_id": 3453178, "pref_name": "3BETA-HYDROXY-URS-12-EN-28-ALLYLATE", "inchikey": "RNELXBQCRYKNMM-ABODYXKQSA-N", "inchi": "InChI=1S/C33H52O3/c1-9-20-36-28(35)33-17-12-21(2)22(3)27(33)23-10-11-25-30(6)15-14-26(34)29(4,5)24(30)13-16-32(25,8)31(23,7)18-19-33/h9-10,21-22,24-27,34H,1,11-20H2,2-8H3/t21-,22+,24+,25-,26+,27+,30+,31-,32-,33+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCC=C"}, {"compound_id": 3249195, "pref_name": "2-AMINO-3-HYDROXYANTHRAQUINONE", "inchikey": "CNWWMJSRHGXXAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO3/c15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6,16H,15H2", "smiles": "Nc1c(O)cc2C(=O)c3c(cccc3)C(=O)c2c1"}, {"compound_id": 2127548, "pref_name": "NIMORAZOLE", "inchikey": "MDJFHRLTPRPZLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2", "smiles": "O=[N+]([O-])c1cncn1CCN1CCOCC1"}, {"compound_id": 3221965, "pref_name": "MEVALONOLACTONE", "inchikey": "JYVXNLLUYHCIIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3", "smiles": "O=C1OCCC(O)(C)C1"}, {"compound_id": 3449278, "pref_name": "4-(4-TERT-BUTYL-2-METHOXYPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "PFMHEQRODXSLQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F2NO2/c1-20(2,3)12-8-9-13(17(10-12)24-4)16-11-25-19(23-16)18-14(21)6-5-7-15(18)22/h5-10,16H,11H2,1-4H3", "smiles": "COc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)(C)C"}, {"compound_id": 3200016, "pref_name": "ACETAMIDE, N-[5-(DIETHYLAMINO)-2-[(2-IODO-4,6-DINITROPHENYL)AZO]PHENYL]-", "inchikey": "VCRDINZBONZRTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19IN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26)/b22-21+", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(I)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3449961, "pref_name": "3-(2''-CHLOROPHENYL)-5-P-TOLYLISOXAZOLE", "inchikey": "ZWEXZVLFGLPTRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNO/c1-11-6-8-12(9-7-11)16-10-15(18-19-16)13-4-2-3-5-14(13)17/h2-10H,1H3", "smiles": "Cc1ccc(cc1)c2onc(c2)c3ccccc3Cl"}, {"compound_id": 3450976, "pref_name": "(Z)-2-ETHOXYETHYL 3-((6-BUTOXYPYRIDIN-3-YL)METHYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "FSDHWKXASSUKSO-ZZEZOPTASA-N", "inchi": "InChI=1S/C21H31N3O4/c1-5-7-10-27-19-9-8-17(14-23-19)15-24-20(16(3)4)18(13-22)21(25)28-12-11-26-6-2/h8-9,14,16,24H,5-7,10-12,15H2,1-4H3/b20-18-", "smiles": "CCCCOc1ccc(CN\\C(=C(\\C#N)/C(=O)OCCOCC)\\C(C)C)cn1"}, {"compound_id": 3203385, "pref_name": "1-AMINO-4-(3-(((3,6-DICHLOROPYRIDAZIN-4-YL)CARBONYL)AMINO)-2,4,6-TRIMETHYL-5-SULPHOANILINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "WPNCZPHIKSFVSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21Cl2N5O9S2/c1-10-22(11(2)26(46(42,43)44)12(3)23(10)33-28(38)15-8-18(29)34-35-27(15)30)32-16-9-17(45(39,40)41)21(31)20-19(16)24(36)13-6-4-5-7-14(13)25(20)37/h4-9,32H,31H2,1-3H3,(H,33,38)(H,39,40,41)(H,42,43,44)", "smiles": "Cc1c(NC(=O)c2c(Cl)nnc(Cl)c2)c(C)c(c(C)c1Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3240164, "pref_name": "PIPERIDINE-4-CARBONYL CHLORIDE HYDROCHLORIDE", "inchikey": "SYNYPRPWBDWELP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10ClNO.ClH/c7-6(9)5-1-3-8-4-2-5;/h5,8H,1-4H2;1H", "smiles": "Cl.O=C(Cl)C1CCNCC1"}, {"compound_id": 3235360, "pref_name": "(20S)-3A-AMINO-5A-PREGNAN-20-OL", "inchikey": "VIQFMADXQMGZER-CGVINKDUSA-N", "inchi": "InChI=1/C21H37NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,23H,4-12,22H2,1-3H3", "smiles": "OC(C)C1CCC2C3CCC4CC(N)CCC4(C)C3CCC12C"}, {"compound_id": 2321791, "pref_name": "TALVIRALINE", "inchikey": "GWKIPRVERALPRD-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1", "smiles": "COc1ccc2c(c1)N(C(=O)OC(C)C)[C@@H](CSC)C(=S)N2"}, {"compound_id": 2123728, "pref_name": "DISOPYRAMIDE PHOSPHATE", "inchikey": "CGDDQFMPGMYYQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N3O.H3O4P/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-5(2,3)4/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);(H3,1,2,3,4)", "smiles": "CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P(O)(O)O"}, {"compound_id": 3255913, "pref_name": "(5-BUTYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)SULFAMIC ACID", "inchikey": "YCEGAALFECPYAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O3S/c1-2-3-4-8-7-10(13-18(15,16)17)14-9(12-8)5-6-11-14/h5-7,13H,2-4H2,1H3,(H,15,16,17)", "smiles": "CCCCc1cc(NS(=O)(=O)O)n2c(ccn2)n1"}, {"compound_id": 3242853, "pref_name": "[[(PHOSPHONOMETHYL)IMINO]BIS[6,1-HEXANEDIYLNITRILOBIS(METHYLENE)]]TETRAKIS-PHOSPHONIC ACID", "inchikey": "YWMWZKYVGNWJPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H44N3O15P5/c21-36(22,23)13-18(9-5-1-3-7-11-19(14-37(24,25)26)15-38(27,28)29)10-6-2-4-8-12-20(16-39(30,31)32)17-40(33,34)35/h1-17H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)", "smiles": "OP(O)(=O)CN(CCCCCCN(CP(O)(O)=O)CP(O)(O)=O)CCCCCCN(CP(O)(O)=O)CP(O)(O)=O"}, {"compound_id": 3430850, "pref_name": "ASCARIDOLE", "inchikey": "MGYMHQJELJYRQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3", "smiles": "CC(C)C12CCC(C)(OO1)C=C2"}, {"compound_id": 3223541, "pref_name": "5-AMINO-1,2-DIHYDRO-2-ISOPROPYL-4-(OTOLYL) PYRAZOL-3-ONE", "inchikey": "NCUSVYMHZUHQMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O/c1-8(2)16-13(17)11(12(14)15-16)10-7-5-4-6-9(10)3/h4-8,11H,1-3H3,(H2,14,15)", "smiles": "O=C2C(c1ccccc1C)=C(N)NN2C(C)C"}, {"compound_id": 3210567, "pref_name": "3-(TRIMETHOXYSILYL)PROPIONONITRILE", "inchikey": "KVUMYOWDFZAGPN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4,6H2,1-3H3", "smiles": "N#CCC[Si](OC)(OC)OC"}, {"compound_id": 3257733, "pref_name": "4-PIPERIDINEETHANOL", "inchikey": "LDSQQXKSEFZAPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO/c9-6-3-7-1-4-8-5-2-7/h7-9H,1-6H2", "smiles": "OCCC1CC[NH2+]CC1"}, {"compound_id": 3255112, "pref_name": "2-[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YLOXY]BENZOIC ACID", "inchikey": "COKFURSZLRZHAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11N3O4/c19-10-12-5-1-3-7-14(12)24-16-9-17(21-11-20-16)25-15-8-4-2-6-13(15)18(22)23/h1-9,11H,(H,22,23)", "smiles": "OC(=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1"}, {"compound_id": 3444212, "pref_name": "(3-{4-[2-(5-ETHYLPYRIDIN-2-YL)ETHOXY]PHENYL}-4,5-DIHYDROISOXAZOL-5-YL)METHANOL", "inchikey": "UYNOWNMKOQVUFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O3/c1-2-14-3-6-16(20-12-14)9-10-23-17-7-4-15(5-8-17)19-11-18(13-22)24-21-19/h3-8,12,18,22H,2,9-11,13H2,1H3", "smiles": "CCc1ccc(CCOc2ccc(cc2)C3=NOC(CO)C3)nc1"}, {"compound_id": 3199320, "pref_name": "2-AMINO-5-[2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL]BENZONITRILE", "inchikey": "YKKQAXQGZIBJFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3", "smiles": "CC(C)(C)NCC(O)c1ccc(N)c(c1)C#N"}, {"compound_id": 3230497, "pref_name": "ATENOLOL MET 11 - 283", "inchikey": "RVSFHCVOJGTJCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO5/c1-9(2)15-7-11(16)8-20-13-4-3-10(5-12(13)17)6-14(18)19/h3-5,9,11,15-17H,6-8H2,1-2H3,(H,18,19)", "smiles": "O(c1c(O)cc(CC(O)=O)cc1)CC(CNC(C)C)O"}, {"compound_id": 3430393, "pref_name": "ALLOCRYPTOPINE", "inchikey": "HYBRYAPKQCZIAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3", "smiles": "COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC"}, {"compound_id": 2128028, "pref_name": "RENZAPRIDE", "inchikey": "GZSKEXSLDPEFPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-14-4-6-20-5-2-3-10(14)9-20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)", "smiles": "COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2"}, {"compound_id": 3427870, "pref_name": "5-(2-CHLORO-4-FLUORO-PHENYL)-7-[1-(1-CYCLOPROPYL-ETHYL)-PIPERIDIN-4-YL]-1-(2,6-DICHLORO-PHENYL)-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "PMTDZISTUJQDHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H29Cl3FN3O/c1-17(18-5-6-18)36-11-9-19(10-12-36)20-13-23(22-8-7-21(34)15-27(22)33)24-16-35-30(38)37(28(24)14-20)29-25(31)3-2-4-26(29)32/h2-4,7-8,13-15,17-19H,5-6,9-12,16H2,1H3,(H,35,38)", "smiles": "CC(C1CC1)N2CCC(CC2)c3cc4N(C(=O)NCc4c(c3)c5ccc(F)cc5Cl)c6c(Cl)cccc6Cl"}, {"compound_id": 3202257, "pref_name": "MAGNESIUM MYRISTATE", "inchikey": "DMRBHZWQMKSQGR-UHFFFAOYSA-L", "inchi": "InChI=1/2C14H28O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h2*2-13H2,1H3,(H,15,16);/q;;+2/p-2", "smiles": "[Mg+2].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3437946, "pref_name": "6,7-DIMETHOXY-3-(4-(TRIFLUOROMETHYL)BENZYL)-2-(4-(TRIFLUOROMETHYL)PHENYL)-4H-CHROMEN-4-ONE", "inchikey": "HMVMJGPNLGIHIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18F6O4/c1-34-21-12-18-20(13-22(21)35-2)36-24(15-5-9-17(10-6-15)26(30,31)32)19(23(18)33)11-14-3-7-16(8-4-14)25(27,28)29/h3-10,12-13H,11H2,1-2H3", "smiles": "COc1cc2OC(=C(Cc3ccc(cc3)C(F)(F)F)C(=O)c2cc1OC)c4ccc(cc4)C(F)(F)F"}, {"compound_id": 3438504, "pref_name": "(S)-N1-(2-CYCLOPENTYLETHYL)-N2-(4,5-DIMETHYLTHIAZOL-2-YL)-N1-(2-(HYDROXYAMINO)-2-OXOETHYL)PYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "HGXUPTIMVLDLHL-INIZCTEOSA-N", "inchi": "InChI=1S/C20H31N5O4S/c1-13-14(2)30-19(21-13)22-18(27)16-8-5-10-25(16)20(28)24(12-17(26)23-29)11-9-15-6-3-4-7-15/h15-16,29H,3-12H2,1-2H3,(H,23,26)(H,21,22,27)/t16-/m0/s1", "smiles": "Cc1nc(NC(=O)[C@@H]2CCCN2C(=O)N(CCC3CCCC3)CC(=O)NO)sc1C"}, {"compound_id": 3460656, "pref_name": "3-BUTYL-1H-ISOCHROMENE-1-THIONE", "inchikey": "OLWWMBFKFLBLTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14OS/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(15)14-11/h4-6,8-9H,2-3,7H2,1H3", "smiles": "CCCCC1=Cc2ccccc2C(=S)O1"}, {"compound_id": 3446691, "pref_name": "3-(4-(4-CHLOROPHENYL)THIAZOL-2-YL)-2-IMINOTHIAZOLIDIN-4-ONE", "inchikey": "CKFJPBSXQOZKNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClN3OS2/c13-8-3-1-7(2-4-8)9-5-19-12(15-9)16-10(17)6-18-11(16)14/h1-5,14H,6H2", "smiles": "Clc1ccc(cc1)c2csc(n2)N3C(=N)SCC3=O"}, {"compound_id": 3231361, "pref_name": "E 5880", "inchikey": "HGOAIWZFTWACBD-RRHRGVEJSA-O", "inchi": "InChI=1S/C46H72N4O9/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-47-44(52)59-39-29-33-49(34-30-39)45(53)57-36-40(55-3)37-58-46(54)50(35-38-26-23-25-32-48(38)6-2)43(51)41-27-21-22-28-42(41)56-4/h21-23,25-28,32,39-40H,5-20,24,29-31,33-37H2,1-4H3/p+1/t40-/m1/s1", "smiles": "[Cl-].CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(CC1)C(=O)OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c3ccccc3OC)OC"}, {"compound_id": 3445271, "pref_name": "6-CHLORO-9-[[M-(CHLOROMETHYL)PHENYL]METHYL]PURINE", "inchikey": "VNNWFAAEYXWINT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2N4/c14-5-9-2-1-3-10(4-9)6-19-8-18-11-12(15)16-7-17-13(11)19/h1-4,7-8H,5-6H2", "smiles": "ClCc1cccc(Cn2cnc3c(Cl)ncnc23)c1"}, {"compound_id": 3247060, "pref_name": "2,2',3,4,5,6,6'-HEPTABROMOBIPHENYL", "inchikey": "FDSVFTKTWCIQCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7/c13-4-2-1-3-5(14)6(4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H", "smiles": "BrC1=CC=CC(Br)=C1C1=C(Br)C(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3431878, "pref_name": "CIS-N-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)-2-FLUOROPHENYL)-5-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "WZPLIONUJTZOSO-BGYRXZFFSA-N", "inchi": "InChI=1S/C29H31ClFN9O/c1-38-10-12-39(13-11-38)19-4-6-20(7-5-19)40-28-25(27(32)33-16-34-28)26(37-40)17-2-8-22(21(31)14-17)35-29-36-23-15-18(30)3-9-24(23)41-29/h2-3,8-9,14-16,19-20H,4-7,10-13H2,1H3,(H,35,36)(H2,32,33,34)/t19-,20+", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3nc(c4ccc(Nc5oc6ccc(Cl)cc6n5)c(F)c4)c7c(N)ncnc37"}, {"compound_id": 3433586, "pref_name": "METHYL 2-(5-(1,3-DIOXOISOINDOLIN-2-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "TUBDIKRXQOPHJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11FN2O4S2/c1-25-15(22)8-26-18-20-12-7-13(11(19)6-14(12)27-18)21-16(23)9-4-2-3-5-10(9)17(21)24/h2-7H,8H2,1H3", "smiles": "COC(=O)CSc1nc2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2s1"}, {"compound_id": 3225696, "pref_name": "(4-CHLOROPHENYL){4-[(PROPAN-2-YL)OXY]PHENYL}METHANONE", "inchikey": "HSLTXCVJWGIWIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClO2/c1-11(2)19-15-9-5-13(6-10-15)16(18)12-3-7-14(17)8-4-12/h3-11H,1-2H3", "smiles": "CC(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3249509, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 13 EO", "inchikey": "CKLOIZAUUAMSFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H100O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-54-21-23-56-25-27-58-29-31-60-33-35-62-37-39-64-41-43-66-45-46-67-44-42-65-40-38-63-36-34-61-32-30-59-28-26-57-24-22-55-20-18-50(53)68-48-49(52)47-51/h49,51-52H,2-48H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3249286, "pref_name": "1-NAPHTHALENESULFONIC ACID, 6-[(2,4-DIMETHYL-6-SULFOPHENYL)AZO]-5-HYDROXY-, DISODIUM SALT", "inchikey": "UEUGTXFKMNWFRE-UHFFFAOYSA-L", "inchi": "InChI=1/C18H16N2O7S2.2Na/c1-10-8-11(2)17(16(9-10)29(25,26)27)20-19-14-7-6-12-13(18(14)21)4-3-5-15(12)28(22,23)24;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=CC2=C(O)C(N=NC=3C(=CC(=CC3S(=O)(=O)[O-])C)C)=CC=C21"}, {"compound_id": 3248106, "pref_name": "5-HYDROXY, 6-METHOXY DULOXETINE", "inchikey": "DVRXANQWPAEONA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO4/c1-20-11-10-17(16-7-4-12-23-16)24-15-6-3-5-14-13(15)8-9-18(22-2)19(14)21/h3-9,12,17,20-21H,10-11H2,1-2H3", "smiles": "CNCCC(c1ccco1)Oc1cccc2c1ccc(c2O)OC"}, {"compound_id": 3240945, "pref_name": "N,1-BIS[[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULPHONYL]-L-HISTIDINE", "inchikey": "MGGBLGOJSSYITF-VWLOTQADSA-N", "inchi": "InChI=1/C30H31N5O6S2/c1-33(2)26-13-5-11-23-21(26)9-7-15-28(23)42(38,39)32-25(30(36)37)17-20-18-35(19-31-20)43(40,41)29-16-8-10-22-24(29)12-6-14-27(22)34(3)4/h5-16,18-19,25,32H,17H2,1-4H3,(H,36,37)", "smiles": "O=C(O)C(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)CC=3N=CN(C3)S(=O)(=O)C4=CC=CC=5C4=CC=CC5N(C)C"}, {"compound_id": 3247269, "pref_name": "1-(CHLOROACETYL)PYRROLIDINE", "inchikey": "AAOSLLBWWRKJIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10ClNO/c7-5-6(9)8-3-1-2-4-8/h1-5H2", "smiles": "ClCC(=O)N1CCCC1"}, {"compound_id": 3212191, "pref_name": "PIPERIDINE-1-PROPYLAMINE", "inchikey": "JMUCXULQKPWSTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2/c9-5-4-8-10-6-2-1-3-7-10/h1-9H2", "smiles": "[NH3+]CCC[NH+]1CCCCC1"}, {"compound_id": 3215733, "pref_name": "[(TETRADECYLOXY)METHYL]OXIRANE", "inchikey": "NVKSMKFBUGBIGE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-17-16-19-17/h17H,2-16H2,1H3", "smiles": "O(CCCCCCCCCCCCCC)CC1OC1"}, {"compound_id": 3237688, "pref_name": "TRIDECYLALUMINIUM", "inchikey": "USJZIJNMRRNDPO-UHFFFAOYSA-N", "inchi": "InChI=1/3C10H21.Al/c3*1-3-5-7-9-10-8-6-4-2;/h3*1,3-10H2,2H3;/rC30H63Al/c1-4-7-10-13-16-19-22-25-28-31(29-26-23-20-17-14-11-8-5-2)30-27-24-21-18-15-12-9-6-3/h4-30H2,1-3H3", "smiles": "CCCCCCCCCC[Al](CCCCCCCCCC)CCCCCCCCCC"}, {"compound_id": 2124657, "pref_name": "METOLAZONE", "inchikey": "AQCHWTWZEMGIFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)", "smiles": "Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C"}, {"compound_id": 3446667, "pref_name": "3-METHYL-5-(3-PYRIDYL)-1,2,4-OXADIAZOLE", "inchikey": "POEMSJAQQSVHGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O/c1-6-10-8(12-11-6)7-3-2-4-9-5-7/h2-5H,1H3", "smiles": "Cc1noc(n1)c2cccnc2"}, {"compound_id": 3447877, "pref_name": "LACHNOPHYLLUM ESTER", "inchikey": "LWONXTYZMYZRSU-MDZDMXLPSA-N", "inchi": "InChI=1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9+", "smiles": "CCCC#CC#C\\C=C\\C(=O)OC"}, {"compound_id": 3207955, "pref_name": "3-HYDROXY-2P-METHOXYFLAVONE", "inchikey": "NOPCFBOJEWSFKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-12-8-4-3-7-11(12)16-15(18)14(17)10-6-2-5-9-13(10)20-16/h2-9,18H,1H3", "smiles": "COc1ccccc1c1c(c(=O)c2ccccc2o1)O"}, {"compound_id": 3257220, "pref_name": "CARBOVIR", "inchikey": "XSSYCIGJYCVRRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)", "smiles": "NC1=NC(=O)c2ncn(C3CC(CO)C=C3)c2N1"}, {"compound_id": 3244583, "pref_name": "2-HEXANONE, 5-METHYL-, OXIME", "inchikey": "ZVZUNLVAVHYXNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO/c1-6(2)4-5-7(3)8-9/h6,9H,4-5H2,1-3H3/b8-7+", "smiles": "CC(C)CC/C(=N/O)/C"}, {"compound_id": 3237716, "pref_name": "1H,1H,8H-PERFLUORO-1-OCTANOL", "inchikey": "ISIIJJQHILZBPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F14O/c9-2(10)4(13,14)6(17,18)8(21,22)7(19,20)5(15,16)3(11,12)1-23/h2,23H,1H2", "smiles": "OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3226475, "pref_name": "ACETIC ACID, (2,4-DICHLORO-6-METHYLPHENOXY)-", "inchikey": "SEGKFMXJNIEDQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2O3/c1-5-2-6(10)3-7(11)9(5)14-4-8(12)13/h2-3H,4H2,1H3,(H,12,13)", "smiles": "Cc1cc(Cl)cc(Cl)c1OCC(O)=O"}, {"compound_id": 3426953, "pref_name": "5-(4-BROMO-PHENYL)-1-(2,4-DICHLORO-PHENYL)-4-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID PIPERIDIN-1-YLAMIDE ", "inchikey": "GVSFLAMLFQHOED-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21BrCl2N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)", "smiles": "Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Br)cc3)C(=O)NN4CCCCC4"}, {"compound_id": 3262342, "pref_name": "2-[[4-[[2-CHLORO-4-(METHYLSULPHONYL)PHENYL]AZO]-3-METHYLPHENYL]ETHYLAMINO]ETHANOL", "inchikey": "JSZKAMXXRVTMSN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22ClN3O3S/c1-4-22(9-10-23)14-5-7-17(13(2)11-14)20-21-18-8-6-15(12-16(18)19)26(3,24)25/h5-8,11-12,23H,4,9-10H2,1-3H3", "smiles": "O=S(=O)(C1=CC=C(N=NC2=CC=C(C=C2C)N(CC)CCO)C(Cl)=C1)C"}, {"compound_id": 3248667, "pref_name": "NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "JVXXKQIRGQDWOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)", "smiles": "O=C(N)C=1C=CC=2C=CC=CC2C1"}, {"compound_id": 3439226, "pref_name": "7-(4-{4-[(4-CHLORO-BENZYLIDENE)-AMINO]-PHENYLAMINO}-6-DIMETHYLAMINO-[1,3,5]TRIAZIN-2-YLOXY)-4-METHYL-CHROMEN-2-ONE", "inchikey": "VVMVSGOSZIMXQQ-OKCVXOCRSA-N", "inchi": "InChI=1S/C28H23ClN6O3/c1-17-14-25(36)38-24-15-22(12-13-23(17)24)37-28-33-26(32-27(34-28)35(2)3)31-21-10-8-20(9-11-21)30-16-18-4-6-19(29)7-5-18/h4-16H,1-3H3,(H,31,32,33,34)/b30-16+", "smiles": "CN(C)c1nc(Nc2ccc(cc2)\\N=C\\c3ccc(Cl)cc3)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n1"}, {"compound_id": 3247680, "pref_name": "2-(1,1'-BIPHENYL)-4-YL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-ACETAMIDE", "inchikey": "OXCZDXQUUAGXKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14Cl6N4O/c20-18(21,22)15-27-16(19(23,24)25)29-17(28-15,10-14(26)30)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H2,26,30)(H,27,28,29)", "smiles": "NC(=O)CC1(N=C(NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3227850, "pref_name": "PROPANENITRILE, 3-[ETHYL[3-METHYL-4-[(6-NITRO-2-BENZOTHIAZOLYL)AZO]PHENYL]AMINO]-", "inchikey": "WYHKEXCMJQVTSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N6O2S/c1-3-24(10-4-9-20)14-5-7-16(13(2)11-14)22-23-19-21-17-8-6-15(25(26)27)12-18(17)28-19/h5-8,11-12H,3-4,10H2,1-2H3/b23-22+", "smiles": "CCN(CCC#N)c1cc(C)c(cc1)N=Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]"}, {"compound_id": 3444030, "pref_name": "N,N-DIETHYL-2-(3-((R)-2-((R)-2-HYDROXY-2-(3-(THIOPHENE-2-SULFONAMIDO)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YLOXY)ACETAMIDE", "inchikey": "ABZONQSYSVGCDW-NLFFAJNJSA-N", "inchi": "InChI=1S/C29H36N4O5S2/c1-4-33(5-2)27(35)19-38-26-12-7-11-24-22(17-31-29(24)26)15-20(3)30-18-25(34)21-9-6-10-23(16-21)32-40(36,37)28-13-8-14-39-28/h6-14,16-17,20,25,30-32,34H,4-5,15,18-19H2,1-3H3/t20-,25+/m1/s1", "smiles": "CCN(CC)C(=O)COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12"}, {"compound_id": 3223758, "pref_name": "PEROXIDE, [1,3,5-BENZENETRIYLTRIS(1-METHYLETHYLIDENE)]TRIS[(1,1-DIMETHYLETHYL)", "inchikey": "WKKRYWQLVOISAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H48O6/c1-22(2,3)28-31-25(10,11)19-16-20(26(12,13)32-29-23(4,5)6)18-21(17-19)27(14,15)33-30-24(7,8)9/h16-18H,1-15H3", "smiles": "CC(C)(C)OOC(C)(C)c1cc(cc(c1)C(C)(C)OOC(C)(C)C)C(C)(C)OOC(C)(C)C"}, {"compound_id": 3428295, "pref_name": "2-(3-PHENOXY-BENZYL)-NAPHTHALEN-1-OL ", "inchikey": "GYBNMVPCQRNIRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18O2/c24-23-19(14-13-18-8-4-5-12-22(18)23)15-17-7-6-11-21(16-17)25-20-9-2-1-3-10-20/h1-14,16,24H,15H2", "smiles": "Oc1c(Cc2cccc(Oc3ccccc3)c2)ccc4ccccc14"}, {"compound_id": 3249554, "pref_name": "OXYACANTHAN, 6,6'7,12'-TETRAMETHOXY-2,2'-DIMETHYL-", "inchikey": "FBCXFKWMGIWMJQ-IHLOFXLRSA-N", "inchi": "InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1", "smiles": "COC1=C2OC3=CC=C(C[C@@H]4N(C)CCC5=CC(OC)=C(OC)C(OC6=C(OC)C=C7CCN(C)[C@H](CC(C=C1)=C2)C7=C6)=C45)C=C3"}, {"compound_id": 3237763, "pref_name": "1,7-DIHYDRO-2H-ADENINE-2-THIONE SULPHATE", "inchikey": "FLNFWLBPIADEAA-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5N5S.H2O4S/c6-3-2-4(8-1-7-2)10-5(11)9-3;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);(H2,1,2,3,4)", "smiles": "O=S(=O)(O)O.S=C1N=C2N=CNC2=C(N)N1"}, {"compound_id": 3217988, "pref_name": "5,5,7-TRIMETHYLOCTA-3,7-DIEN-2-ONE", "inchikey": "UXHQEWRXRXZPBE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-9(2)8-11(4,5)7-6-10(3)12/h6-7H,1,8H2,2-5H3", "smiles": "O=C(C=CC(C)(C)CC(=C)C)C"}, {"compound_id": 3249589, "pref_name": "2(OR 5)-BUTYL-5(OR 2)-[[4-[(4-BUTYLSULPHOPHENYL)AMINO]-9,10-DIHYDRO-5,8-DIHYDROXY-9,10-DIOXO-1-ANTHRYL]AMINO]BENZENESULPHONIC ACID", "inchikey": "MUESMVXETQUSQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34N2O10S2/c1-3-5-7-20-8-13-23(28(19-20)47(41,42)43)36-25-15-14-24(35-21-9-11-22(12-10-21)48(44,45)46-18-6-4-2)29-30(25)34(40)32-27(38)17-16-26(37)31(32)33(29)39/h8-17,19,35-38H,3-7,18H2,1-2H3,(H,41,42,43)", "smiles": "CCCCO[S](=O)(=O)c1ccc(Nc2ccc(Nc3ccc(CCCC)cc3[S](O)(=O)=O)c4C(=O)c5c(O)ccc(O)c5C(=O)c24)cc1"}, {"compound_id": 3227647, "pref_name": "(-)-OLIGOMYCIN C", "inchikey": "CMMLZMMKTYEOKV-RDKHTNMBSA-N", "inchi": "InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m0/s1", "smiles": "CC[C@H]1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@H]([C@@H]([C@H](C/C=C/C=C1)C)O)C)C)O)C)C)O)C)C"}, {"compound_id": 2126892, "pref_name": "GTX-758", "inchikey": "FBCQEUMZZNVQKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13F2NO3/c20-13-2-4-14(5-3-13)22(15-6-8-16(23)9-7-15)19(25)12-1-10-18(24)17(21)11-12/h1-11,23-24H", "smiles": "O=C(c1ccc(O)c(F)c1)N(c1ccc(O)cc1)c1ccc(F)cc1"}, {"compound_id": 3257312, "pref_name": "3-(METHYLTHIO)PROPYL ISOVALERATE", "inchikey": "XOTYBNFHVHYKJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2S/c1-8(2)7-9(10)11-5-4-6-12-3/h8H,4-7H2,1-3H3", "smiles": "CSCCCOC(=O)CC(C)C"}, {"compound_id": 3448450, "pref_name": "ISOPROPYL ISOPROPYL(METHYL(3-METHYL-4-NITROPHENOXY)PHOSPHOROTHIOYL)CARBAMATE", "inchikey": "PUVWAHJRDKFMSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N2O5PS/c1-10(2)16(15(18)21-11(3)4)23(6,24)22-13-7-8-14(17(19)20)12(5)9-13/h7-11H,1-6H3", "smiles": "CC(C)OC(=O)N(C(C)C)P(=S)(C)Oc1ccc(c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3194737, "pref_name": "23-HYDROXY-3,6,9,12,15,18,21-HEPTAOXATRICOSYL DODECANOATE", "inchikey": "MWEOKSUOWKDVIK-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3213001, "pref_name": "4,9-DIHYDRO-6-METHOXY-1,4-DIMETHYL-3H-CARBAZOLE-2-CARBALDEHYDE", "inchikey": "NMQSCTOGZSRWRM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17NO2/c1-9-6-11(8-18)10(2)16-15(9)13-7-12(19-3)4-5-14(13)17-16/h4-5,7-9,17H,6H2,1-3H3", "smiles": "O=CC1=C(C=2NC=3C=CC(OC)=CC3C2C(C)C1)C"}, {"compound_id": 3445294, "pref_name": "1-METHYL-2,6-BIS(P-METHYLPHENYL)PIPERIDIN-4-ONE O-BENZYLOXIME", "inchikey": "NXHDXUURYXNKSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N2O/c1-20-9-13-23(14-10-20)26-17-25(28-30-19-22-7-5-4-6-8-22)18-27(29(26)3)24-15-11-21(2)12-16-24/h4-16,26-27H,17-19H2,1-3H3", "smiles": "CN1C(CC(=NOCc2ccccc2)CC1c3ccc(C)cc3)c4ccc(C)cc4"}, {"compound_id": 3440461, "pref_name": "(E)-METHYL 2-(2-(((5-(4-FLUOROPHENOXY)-1,3-DIMETHYL-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "JSQNTGLNBXQNBQ-WATRGXKZSA-N", "inchi": "InChI=1S/C23H23FN4O5/c1-15-20(22(28(2)26-15)33-18-11-9-17(24)10-12-18)13-25-32-14-16-7-5-6-8-19(16)21(27-31-4)23(29)30-3/h5-13H,14H2,1-4H3/b25-13+,27-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C\\c2c(C)nn(C)c2Oc3ccc(F)cc3"}, {"compound_id": 3252276, "pref_name": "2,2',3,4',5,6,6'-HEPTABROMOBIPHENYL", "inchikey": "TVKXXBLCBLCNCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7/c13-4-1-5(14)9(6(15)2-4)10-11(18)7(16)3-8(17)12(10)19/h1-3H", "smiles": "BrC1=CC(Br)=C(C(Br)=C1)C1=C(Br)C(Br)=CC(Br)=C1Br"}, {"compound_id": 3450282, "pref_name": "2-CHLORO-5-[1-(2,4-DICHLOROPHENYL)-2-1H-IMIDAZOL-1-YLETHOXYMETHYL]-PYRIDINE", "inchikey": "FTJOZKMDTWGODS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl3N3O/c18-13-2-3-14(15(19)7-13)16(9-23-6-5-21-11-23)24-10-12-1-4-17(20)22-8-12/h1-8,11,16H,9-10H2", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc3ccc(Cl)nc3)c(Cl)c1"}, {"compound_id": 3454403, "pref_name": "2-BUTYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "REYCLVOXIMEAFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl6N3/c1-2-3-4-5-16-6(8(10,11)12)18-7(17-5)9(13,14)15/h2-4H2,1H3", "smiles": "CCCCc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3224120, "pref_name": "SODIUM 6-HEXANAMIDOPENICILLANATE", "inchikey": "PGGDFLXSXDLMKV-UHFFFAOYSA-M", "inchi": "InChI=1/C14H22N2O4S.Na/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16;/h9-10,12H,4-7H2,1-3H3,(H,15,17)(H,19,20);/q;+1/p-1", "smiles": "CCCCCC(=O)NC1C2SC(C)(C)C(N2C1=O)C(=O)O[Na]"}, {"compound_id": 3250738, "pref_name": "2,6-DIMETHYLDECANE", "inchikey": "DHJGXZWEQBKLNV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26/c1-5-6-9-12(4)10-7-8-11(2)3/h11-12H,5-10H2,1-4H3", "smiles": "CCCCC(C)CCCC(C)C"}, {"compound_id": 3209976, "pref_name": "BENZYL LEVULINATE", "inchikey": "KWQUVANYFZOCEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-10(13)7-8-12(14)15-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3", "smiles": "CC(=O)CCC(=O)OCc1ccccc1"}, {"compound_id": 3217147, "pref_name": "BENZENESULFONAMIDE, N,N-DICHLORO-", "inchikey": "PJBJJXCZRAHMCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2NO2S/c7-9(8)12(10,11)6-4-2-1-3-5-6/h1-5H", "smiles": "ClN(Cl)S(=O)(=O)c1ccccc1"}, {"compound_id": 3222249, "pref_name": "1-ETHOXY-2,2,3,3,3-PENTAFLUOROPROPAN-1-OL", "inchikey": "CPCMQYHVJRQUGX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7F5O2/c1-2-12-3(11)4(6,7)5(8,9)10/h3,11H,2H2,1H3", "smiles": "FC(F)(F)C(F)(F)C(O)OCC"}, {"compound_id": 3228674, "pref_name": "3-HYDROXYNONYL PROPIONATE", "inchikey": "KTXBXWFBDQAWLR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O3/c1-3-5-6-7-8-11(13)9-10-15-12(14)4-2/h11,13H,3-10H2,1-2H3", "smiles": "O=C(OCCC(O)CCCCCC)CC"}, {"compound_id": 3210511, "pref_name": "N,N-DIETHYLTRYPTAMINE (DET)", "inchikey": "LSSUMOWDTKZHHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3", "smiles": "CCN(CC)CCc1c[nH]c2c1cccc2"}, {"compound_id": 3233683, "pref_name": "SODIUM 3-((3-(((HEPTADECAFLUOROOCTYL)SULPHONYL)AMINO)PROPYL)METHYLAMINO)PROPANESULPHONATE", "inchikey": "ZSPDCPUQRAQJLX-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H17F17N2O5S2/c1-34(6-3-7-40(35,36)37)5-2-4-33-41(38,39)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h33H,2-7H2,1H3,(H,35,36,37)", "smiles": "[Na+].CN(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS([O-])(=O)=O"}, {"compound_id": 3238786, "pref_name": "BENZENE, 1-ISOTHIOCYANATO-4-NITRO-", "inchikey": "NXHSSIGRWJENBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H", "smiles": "[O-][N+](=O)c1ccc(cc1)N=C=S"}, {"compound_id": 3215877, "pref_name": "FUSAPERAZINE A", "inchikey": "ALVTZOKFXMRGEB-AAEUAGOBSA-N", "inchi": "InChI=1S/C13H16N2O3S2/c1-19-11-10(17)15-13(20-2,12(18)14-11)7-8-3-5-9(16)6-4-8/h3-6,11,16H,7H2,1-2H3,(H,14,18)(H,15,17)/t11-,13-/m0/s1", "smiles": "CS[C@H]1C(=O)N[C@@](C(=O)N1)(CC2=CC=C(C=C2)O)SC"}, {"compound_id": 2124785, "pref_name": "NITROFURAZONE", "inchikey": "IAIWVQXQOWNYOU-FPYGCLRLSA-N", "inchi": "InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+", "smiles": "NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1"}, {"compound_id": 3447231, "pref_name": "(+/-)-1-BENZYL-2-NITRO-3-(TETRAHYDRO-3-FURYLMETHYL)-GUANIDINE", "inchikey": "VNGAIWZKJAGONZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4O3/c18-17(19)16-13(15-9-12-6-7-20-10-12)14-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,14,15,16)", "smiles": "[O-][N+](=O)\\N=C(\\NCC1CCOC1)/NCc2ccccc2"}, {"compound_id": 3207608, "pref_name": "PROPYLENE BIS[3-OCTYLOXIRAN-2-OCTANOATE]", "inchikey": "GQIQPZPZQNIQGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C39H72O6/c1-4-6-8-10-14-20-26-34-36(44-34)28-22-16-12-18-24-30-38(40)42-32-33(3)43-39(41)31-25-19-13-17-23-29-37-35(45-37)27-21-15-11-9-7-5-2/h33-37H,4-32H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CCCCCCCC1OC1CCCCCCCC)C)CCCCCCCC2OC2CCCCCCCC"}, {"compound_id": 3200503, "pref_name": "2-NAPHTHYL METHACRYLATE", "inchikey": "CXOYJPWMGYDJNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c1-10(2)14(15)16-13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,1H2,2H3", "smiles": "CC(=C)C(=O)Oc1cc2c(cccc2)cc1"}, {"compound_id": 3199544, "pref_name": "4,9-DIHYDRO-3-METHYL-1H-PURINE-2,6,8(3H)-TRIONE", "inchikey": "ODCYDGXXCHTFIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)", "smiles": "Cn1c2c([nH]c(=O)[nH]2)c(=O)[nH]c1=O"}, {"compound_id": 3261191, "pref_name": "SODIUM 4-(1-METHYLETHYL)NAPHTHALENE-1-SULPHONATE", "inchikey": "ANSCQMQJAJIABZ-UHFFFAOYSA-M", "inchi": "InChI=1/C13H14O3S.Na/c1-9(2)10-7-8-13(17(14,15)16)12-6-4-3-5-11(10)12;/h3-9H,1-2H3,(H,14,15,16);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC(=C2C=CC=CC21)C(C)C"}, {"compound_id": 3226052, "pref_name": "C15 ALCOHOL, 5 EO, 5 PO", "inchikey": "WHBHAMDVCKEJDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H82O11/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-46-31-36(2)48-33-38(4)50-35-40(6)51-34-39(5)49-32-37(3)47-30-29-45-28-27-44-26-25-43-24-23-42-22-20-41/h36-41H,7-35H2,1-6H3", "smiles": "CCCCCCCCCCCCCCCOCC(C)OCC(C)OCC(OCC(C)OCC(C)OCCOCCOCCOCCOCCO)C"}, {"compound_id": 3258114, "pref_name": "UREA, N,N''-1,5-NAPHTHALENEDIYLBIS[N'-[3-[(2-ETHYLHEXYL)OXY]PROPYL]-", "inchikey": "NZJJSYLOGZGJHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H56N4O4/c1-5-9-15-27(7-3)25-41-23-13-21-35-33(39)37-31-19-11-18-30-29(31)17-12-20-32(30)38-34(40)36-22-14-24-42-26-28(8-4)16-10-6-2/h11-12,17-20,27-28H,5-10,13-16,21-26H2,1-4H3,(H2,35,37,39)(H2,36,38,40)", "smiles": "CCCCC(CC)COCCCNC(=O)Nc1cccc2c(NC(=O)NCCCOCC(CC)CCCC)cccc12"}, {"compound_id": 3219241, "pref_name": "(3-METHOXYPHENYL)ACETONITRILE", "inchikey": "LXKNAUOWEJWGTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3", "smiles": "COc1cc(CC#N)ccc1"}, {"compound_id": 3211155, "pref_name": "2,2-BIS[[(1-OXOOCTADECYL)OXY]METHYL]-1,3-PROPANEDIYL DIOLEATE", "inchikey": "JWIGOZQHOZXYPI-ZHTVLWRQSA-N", "inchi": "InChI=1/C77H144O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-34,37-38H,5-32,35-36,39-72H2,1-4H3", "smiles": "O=C(OCC(COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3241224, "pref_name": "2-PROPENOIC ACID, THIODI-2,1-ETHANEDIYL ESTER", "inchikey": "MGBCNPZYUKYBIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4S/c1-3-9(11)13-5-7-15-8-6-14-10(12)4-2/h3-4H,1-2,5-8H2", "smiles": "C=CC(=O)OCCSCCOC(=O)C=C"}, {"compound_id": 3257281, "pref_name": "PEROXIDE, DIACETYL", "inchikey": "ZQMIGQNCOMNODD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4/c1-3(5)7-8-4(2)6/h1-2H3", "smiles": "CC(=O)OOC(=O)C"}, {"compound_id": 3451429, "pref_name": "2-(2-FLUORO-4-BIPHENYLYL)-N-[2-(3-FLUOROPHENYL)-4-OXO-1,3-THIAZOLIDINE-3-YL]PROPANAMIDE", "inchikey": "RBFRGHZTHVJUNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20F2N2O2S/c1-15(17-10-11-20(21(26)13-17)16-6-3-2-4-7-16)23(30)27-28-22(29)14-31-24(28)18-8-5-9-19(25)12-18/h2-13,15,24H,14H2,1H3,(H,27,30)", "smiles": "CC(C(=O)NN1C(SCC1=O)c2cccc(F)c2)c3ccc(c(F)c3)c4ccccc4"}, {"compound_id": 3234601, "pref_name": "RPA 105320", "inchikey": "WFYDBXJSQSXVDE-UHFFFAOYSA-N", "smiles": "C1=C(C(=C(C=C1C(F)(F)F)Cl)N2C(=C(C(=N2)C(=O)N)S(=O)(=O)C(F)(F)F)N)Cl"}, {"compound_id": 3443852, "pref_name": "3-(2'-CHLOROPHENYL)-1-[3-(4-METHYLPHENYL)-3,4-DIHYDRO-2H-BENZO[E][1,3]OXAZINE-6-YL]-PROPENONE", "inchikey": "NNVCIVWCYIFGDJ-XYOKQWHBSA-N", "inchi": "InChI=1S/C24H20ClNO2/c1-17-6-10-21(11-7-17)26-15-20-14-19(9-13-24(20)28-16-26)23(27)12-8-18-4-2-3-5-22(18)25/h2-14H,15-16H2,1H3/b12-8+", "smiles": "Cc1ccc(cc1)N2COc3ccc(cc3C2)C(=O)\\C=C\\c4ccccc4Cl"}, {"compound_id": 3222706, "pref_name": "9-AMINO-6-CHLORO-2-METHOXYACRIDINE", "inchikey": "IHHSSHCBRVYGJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2O/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3,(H2,16,17)", "smiles": "COc1ccc2c(c1)c(=N)c1ccc(cc1[nH]2)Cl"}, {"compound_id": 3230504, "pref_name": "2-METHOXY-N-[[4-(TRIFLUOROMETHYL)PHENYL]METHYL]-4-[(1,2,4-TRIOXO-1,3-THIAZOLIDIN-5-YL)METHYL]BENZAMIDE", "inchikey": "KEOXSUOAVNEEMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O5S/c1-30-15-8-12(9-16-18(27)25-19(28)31(16)29)4-7-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)", "smiles": "COc1cc(ccc1C(=NCc1ccc(cc1)C(F)(F)F)O)CC1C(=NC(=O)S1=O)O"}, {"compound_id": 3435095, "pref_name": "NB-ACETYL-2-INDOLYLMETHANAMINE", "inchikey": "CWNRIQZYVBZHMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O/c1-8(14)12-7-10-6-9-4-2-3-5-11(9)13-10/h2-6,13H,7H2,1H3,(H,12,14)", "smiles": "CC(=O)NCc1cc2ccccc2[nH]1"}, {"compound_id": 2324164, "pref_name": "CT-7001", "inchikey": "YCVGLKWJKIKVBI-MJGOQNOKSA-N", "inchi": "InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1", "smiles": "CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12"}, {"compound_id": 2318730, "pref_name": "RG-1530", "inchikey": "UOVCGJXDGOGOCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)", "smiles": "COc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2"}, {"compound_id": 3213664, "pref_name": 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PIGMENT YELLOW 176", "inchikey": "CTCGHGAGCLXAHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H33Cl3N6O6/c1-18-7-10-27(19(2)13-18)40-35(48)33(20(3)46)44-42-28-11-8-22(14-24(28)37)23-9-12-29(25(38)15-23)43-45-34(21(4)47)36(49)41-30-17-31(50-5)26(39)16-32(30)51-6/h7-17,33-34H,1-6H3,(H,40,48)(H,41,49)", "smiles": "Cc1ccc(NC(=O)C(C(=O)C)N=Nc2ccc(c3ccc(N=NC(C(=O)C)C(=O)Nc4cc(OC)c(Cl)cc4OC)c(Cl)c3)cc2Cl)c(C)c1"}, {"compound_id": 3201821, "pref_name": "2-METHYLCHRYSENE", "inchikey": "PJVVBVYEMMJZCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14/c1-13-6-9-17-15(12-13)8-11-18-16-5-3-2-4-14(16)7-10-19(17)18/h2-12H,1H3", "smiles": "CC1=CC=C2C(C=CC3=C2C=CC2=CC=CC=C32)=C1"}, {"compound_id": 3235517, "pref_name": "4H-4A,7-METHANOOXAZIRINO[3,2-I][2,1]BENZISOTHIAZOLE, TETRAHYDRO-9,9-DIMETHYL-, 3,3-DIOXIDE, (4AR,7S,8AR)-", "inchikey": "GBBJBUGPGFNISJ-SKVWKECBSA-N", "inchi": "InChI=1S/C10H15NO3S/c1-8(2)7-3-4-9(8)6-15(12,13)11-10(9,5-7)14-11/h7H,3-6H2,1-2H3/t7-,9+,10?,11?/m0/s1", "smiles": 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3123076, "pref_name": "AZD-8075", "inchikey": "JBWZKSTUPNBNIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClFNO4/c1-21(2)8-3-9-24(21)20(27)15-6-4-13(10-17(15)22)16-11-14(23)5-7-18(16)28-12-19(25)26/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,25,26)", "smiles": "CC1(C)CCCN1C(=O)c1ccc(-c2cc(F)ccc2OCC(=O)O)cc1Cl"}, {"compound_id": 3255252, "pref_name": "PIPERIDINE-1,4-DIETHANOL", "inchikey": "FYUUJRJXBDQPCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO2/c11-7-3-9-1-4-10(5-2-9)6-8-12/h9,11-12H,1-8H2", "smiles": "OCCN1CCC(CCO)CC1"}, {"compound_id": 3454581, "pref_name": "4-(PYRIDIN-3-YLMETHYL)MORPHOLINE", "inchikey": "FQCOLPHEJORHTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-2-10(8-11-3-1)9-12-4-6-13-7-5-12/h1-3,8H,4-7,9H2", "smiles": "C(N1CCOCC1)c2cccnc2"}, {"compound_id": 3437286, "pref_name": "6-(4-(METHYLTHIO)PHENYL)-5-PHENYLIMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-SULFONAMIDE", "inchikey": "QSNGXVOFLLBOPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O2S3/c1-24-13-9-7-11(8-10-13)14-15(12-5-3-2-4-6-12)21-16(19-14)25-17(20-21)26(18,22)23/h2-10H,1H3,(H2,18,22,23)", "smiles": "CSc1ccc(cc1)c2nc3sc(nn3c2c4ccccc4)S(=O)(=O)N"}, {"compound_id": 3426616, "pref_name": "CAMPTOTHECIN", "inchikey": "VSJKWCGYPAHWDS-FQEVSTJZSA-N", "inchi": "InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O"}, {"compound_id": 3236989, "pref_name": "N-DESISOPROPYLPROPRANOLOL", "inchikey": "ZFMCITCRZXLMDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO2/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,15H,8-9,14H2", "smiles": "c1ccc2c(c1)cccc2OCC(CN)O"}, {"compound_id": 2125487, "pref_name": "TOLMETIN SODIUM", "inchikey": "QGUALMNFRILWRA-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H15NO3.Na/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;/h3-8H,9H2,1-2H3,(H,17,18);/q;+1/p-1", "smiles": "Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+]"}, {"compound_id": 3427111, "pref_name": "3-(4-METHOXYPHENYL)-1-METHYLPROPYLAMINE", "inchikey": "JMHAKVPFYWWNOW-SECBINFHSA-N", "inchi": "InChI=1S/C11H17NO/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-9H,3-4,12H2,1-2H3/t9-/m1/s1", "smiles": "COc1ccc(CC[C@@H](C)N)cc1"}, {"compound_id": 3439668, "pref_name": "5-[1-(2-BIPHENYL-4-YL-2-OXO-ETHYL)-2-PHENYL-1H-INDOL-3-YLMETHYLENE]-PYRIMIDINE-2,4,6-TRIONE", "inchikey": "VUMRJFDOFDWAFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H23N3O4/c37-29(23-17-15-22(16-18-23)21-9-3-1-4-10-21)20-36-28-14-8-7-13-25(28)26(30(36)24-11-5-2-6-12-24)19-27-31(38)34-33(40)35-32(27)39/h1-19H,20H2,(H2,34,35,38,39,40)", "smiles": "O=C(Cn1c(c(C=C2C(=O)NC(=O)NC2=O)c3ccccc13)c4ccccc4)c5ccc(cc5)c6ccccc6"}, {"compound_id": 3203448, "pref_name": "OLEOYLTAURINE", "inchikey": "KOGRJTUIKPMZEJ-KTKRTIGZSA-N", "inchi": "InChI=1/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)NCCS(=O)(=O)O"}, {"compound_id": 3254745, "pref_name": "NONAN-2-OL", "inchikey": "NGDNVOAEIVQRFH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3", "smiles": "OC(C)CCCCCCC"}, {"compound_id": 3433222, "pref_name": "O,O-DIMETHYL ALPHA-(4-CHLOROPHENOXYACETOXY)-2-HYDROXYBENZYLPHOSPHONATE", "inchikey": "DILQBZZOWXNCEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClO7P/c1-22-26(21,23-2)17(14-5-3-4-6-15(14)19)25-16(20)11-24-13-9-7-12(18)8-10-13/h3-10,17,19H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1)c2ccccc2O"}, {"compound_id": 3438225, "pref_name": "(3,4-DIPHENYLCYCLOBUTANE-1,2-DIYL)BIS(FURANE-2-YL METHANONE)", "inchikey": "FRZNUZIZOKEDAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20O4/c27-25(19-13-7-15-29-19)23-21(17-9-3-1-4-10-17)22(18-11-5-2-6-12-18)24(23)26(28)20-14-8-16-30-20/h1-16,21-24H", "smiles": "O=C(C1C(C(C1c2ccccc2)c3ccccc3)C(=O)c4occc4)c5occc5"}, {"compound_id": 3434500, "pref_name": "(3R,6S,7S,9S,9AS)-7-HYDROXYMETHYL-3-METHOXY-1,1-DIMETHYL-DECAHYDRO-3A,7-METHANO-CYCLOPENTACYCLOOCTEN-6-OL", "inchikey": "CPZLKMHMKRBRIQ-AKIOZOGOSA-N", "inchi": "InChI=1S/C16H28O3/c1-14(2)8-13(19-3)16-7-5-12(18)15(9-16,10-17)6-4-11(14)16/h11-13,17-18H,4-10H2,1-3H3/t11-,12+,13-,15-,16-/m0/s1", "smiles": "CO[C@H]1CC(C)(C)[C@@H]2CC[C@@]3(CO)C[C@]12CC[C@H]3O"}, {"compound_id": 3440614, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-6-(4-NITROPHENYL)-2-BENZYL-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "XQUCUNSYPHOPCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C61H50F2N8O6S2/c1-76-52-31-13-40(34-50(52)60-68(46-23-27-48(28-24-46)70(72)73)58-56(78-60)54(42-15-19-44(62)20-16-42)66(64-58)36-38-9-5-3-6-10-38)33-41-14-32-53(77-2)51(35-41)61-69(47-25-29-49(30-26-47)71(74)75)59-57(79-61)55(43-17-21-45(63)22-18-43)67(65-59)37-39-11-7-4-8-12-39/h3-32,34-35,54-57,60-61H,33,36-37H2,1-2H3", "smiles": "COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(Cc5ccccc5)N=C4N3c6ccc(cc6)[N+](=O)[O-])c7ccc(F)cc7)cc1C8SC9C(N(Cc%10ccccc%10)N=C9N8c%11ccc(cc%11)[N+](=O)[O-])c%12ccc(F)cc%12"}, {"compound_id": 3200054, "pref_name": "ATRAZINE", "inchikey": "MXWJVTOOROXGIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)", "smiles": "c1(nc(nc(n1)Cl)NCC)NC(C)C"}, {"compound_id": 3201697, "pref_name": "N-(4-(3,7-BIS(TERT-BUTYL)-(4H)-1,2-DIAZEPIN-5-YL)PHENYL)DIBENZYLAMINE", "inchikey": "SOLJWCBXDDWHBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H39N3/c1-32(2,3)30-21-28(22-31(35-34-30)33(4,5)6)27-17-19-29(20-18-27)36(23-25-13-9-7-10-14-25)24-26-15-11-8-12-16-26/h7-21H,22-24H2,1-6H3", "smiles": "CC(C)(C)C1=NN=C(C=C(C1)c1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1)C(C)(C)C"}, {"compound_id": 3200204, "pref_name": "ETHACRYNATE SODIUM [USAN:USP]", "inchikey": "CWCSCNSKBSCYCS-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H12Cl2O4.Na/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17;/h4-5H,2-3,6H2,1H3,(H,16,17);/q;+1/p-1", "smiles": "[Na+].CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC([O-])=O)C=C1"}, {"compound_id": 3230299, "pref_name": "3,5,10,16-TETRAHYDROXYGRAYANOTOXANE-6,14-DIYL DIACETATE (RHODOJAPONIN IV)", "inchikey": "CLACQPZPBZLUQK-ZQSAPXNLSA-N", "inchi": "InChI=1S/C24H38O8/c1-12(25)31-18-10-23-11-21(5,28)14(19(23)32-13(2)26)7-8-15(23)22(6,29)16-9-17(27)20(3,4)24(16,18)30/h14-19,27-30H,7-11H2,1-6H3/t14-,15+,16+,17+,18-,19-,21-,22-,23+,24+/m1/s1", "smiles": "CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O"}, {"compound_id": 2128605, "pref_name": "URIDINE", "inchikey": "DRTQHJPVMGBUCF-XVFCMESISA-N", "inchi": "InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1", "smiles": "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1"}, {"compound_id": 3429372, "pref_name": "2-(2-NITROPHENYL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "QJPPXVVTXDVWAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N3O2/c17-16(18)12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8H,(H,14,15)", "smiles": "[O-][N+](=O)c1ccccc1c2nc3ccccc3[nH]2"}, {"compound_id": 3428548, "pref_name": "5-BENZYL-7-ETHYL-4,4-DIOXO-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "MSXIOFNEHSXSRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O3S2/c1-2-15-12-9-20-10-13(12)21(18,19)16(14(15)17)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3", "smiles": "CCN1C(=O)N(Cc2ccccc2)S(=O)(=O)c3cscc13"}, {"compound_id": 3225843, "pref_name": "ETHYL 2-ACETYLNON-2-ENOATE", "inchikey": "KZQPCBQSLCLWQU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O3/c1-4-6-7-8-9-10-12(11(3)14)13(15)16-5-2/h10H,4-9H2,1-3H3", "smiles": "O=C(OCC)C(=CCCCCCC)C(=O)C"}, {"compound_id": 3241028, "pref_name": "3-HYDROXYBENZ[A]PYRENE", "inchikey": "SPUUWWRWIAEPDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H", "smiles": "Oc5ccc3ccc2c1ccccc1cc4c2c3c5cc4"}, {"compound_id": 3222544, "pref_name": "CYCLOPROPANE, CHLORO-", "inchikey": "VEZNCHDBSQWUHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5Cl/c4-3-1-2-3/h3H,1-2H2", "smiles": "ClC1CC1"}, {"compound_id": 3231081, "pref_name": "ETHYL 7-BROMOHEPTANOATE", "inchikey": "OOBFNDGMAGSNKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H3", "smiles": "CCOC(=O)CCCCCCBr"}, {"compound_id": 3203473, "pref_name": "DIMETHYLPHOSPHINIC CHLORIDE", "inchikey": "CVNMBKFJYRAHPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6ClOP/c1-5(2,3)4/h1-2H3", "smiles": "CP(=O)(C)Cl"}, {"compound_id": 3439890, "pref_name": "1-[4-(3-THIOPHEN-3-YL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)PHENYL]PIPERIDINE", "inchikey": "ARNVRJLGUNNLDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3S/c1-2-9-21(10-3-1)16-6-4-14(5-7-16)17-12-18(20-19-17)15-8-11-22-13-15/h4-8,11,13,17,19H,1-3,9-10,12H2", "smiles": "C1CCN(CC1)c2ccc(cc2)C3CC(=NN3)c4ccsc4"}, {"compound_id": 3258034, "pref_name": "1-CHLORO-4-ISOTHIOCYANATOBENZENE", "inchikey": "MZZVFXMTZTVUFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H", "smiles": "Clc1ccc(cc1)N=C=S"}, {"compound_id": 3194017, "pref_name": "3-(TRIPHENYLPLUMBYL)-1H-PYRAZOLE", "inchikey": "UQHCYQRUUQBPAU-UHFFFAOYSA-N", "inchi": "InChI=1S/3C6H5.C3H3N2.Pb/c3*1-2-4-6-5-3-1;1-2-4-5-3-1;/h3*1-5H;1-2H,(H,4,5);", "smiles": "[nH]1nccc1[Pb](c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3445264, "pref_name": "2,6-DICHLORO-7-[[M-(CHLOROMETHYL)PHENYL]METHYL]PURINE", "inchikey": "SMTGTLMLUZLZRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl3N4/c14-5-8-2-1-3-9(4-8)6-20-7-17-12-10(20)11(15)18-13(16)19-12/h1-4,7H,5-6H2", "smiles": "ClCc1cccc(Cn2cnc3nc(Cl)nc(Cl)c23)c1"}, {"compound_id": 3212588, "pref_name": "ALPHA-(4-PYRIDYL)BENZHYDRYL ALCOHOL", "inchikey": "MRHLFZXYRABVOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-14,20H", "smiles": "OC(c1ccccc1)(c1ccccc1)c1ccncc1"}, {"compound_id": 3217502, "pref_name": "4-THIAZOLIDINONE, 3-ETHYL-5-[(1-ETHYL-2(1H)-QUINOLINYLIDENE)ETHYLIDENE]-2-THIOXO-", "inchikey": "VXTRKKVTLJDOET-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2OS2/c1-3-19-14(10-9-13-7-5-6-8-15(13)19)11-12-16-17(21)20(4-2)18(22)23-16/h5-12H,3-4H2,1-2H3/b14-11+,16-12+", "smiles": "CCN1C(=S)S/C(=C/C=c/2ccc3c(cccc3)n2CC)/C1=O"}, {"compound_id": 3239144, "pref_name": "5-METHOXY-N,N-DIISOPROPYLTRYPTAMINE", "inchikey": "DNBPMBJFRRVTSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3", "smiles": "CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C"}, {"compound_id": 3259076, "pref_name": "RHAMNOVERACINTINE", "inchikey": "NTRZKWHATZJBLQ-FMWYOKQISA-N", "inchi": "InChI=1S/C32H51NO5/c1-17-6-11-26(33-17)18(2)23-9-10-24-22-8-7-20-16-21(38-30-29(36)28(35)27(34)19(3)37-30)12-14-31(20,4)25(22)13-15-32(23,24)5/h7,18-19,21-30,34-36H,6,8-16H2,1-5H3/t18-,19+,21-,22-,23+,24-,25-,26-,27+,28-,29+,30-,31-,32+/m0/s1", "smiles": "CC1=N[C@@H](CC1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)O)O)O"}, {"compound_id": 3437011, "pref_name": "2-(3-CHLOROPHENYLIMINO)-5-(4-HYDROXYBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "DHEOMWMTNRDBPY-ZSOIEALJSA-N", "inchi": "InChI=1S/C16H11ClN2O2S/c17-11-2-1-3-12(9-11)18-16-19-15(21)14(22-16)8-10-4-6-13(20)7-5-10/h1-9,20H,(H,18,19,21)/b14-8-", "smiles": "Oc1ccc(\\C=C\\2/S\\C(=N\\c3cccc(Cl)c3)\\NC2=O)cc1"}, {"compound_id": 3239766, "pref_name": "2,3-EPOXYPROPYL ACETATE", "inchikey": "JKXONPYJVWEAEL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O3/c1-4(6)7-2-5-3-8-5/h5H,2-3H2,1H3", "smiles": "O=C(OCC1OC1)C"}, {"compound_id": 3223349, "pref_name": "1-BROMOHEXANE", "inchikey": "MNDIARAMWBIKFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3", "smiles": "CCCCCCBr"}, {"compound_id": 2126194, "pref_name": "CELGOSIVIR", "inchikey": "HTJGLYIJVSDQAE-VWNXEWBOSA-N", "inchi": "InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1", "smiles": "CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O"}, {"compound_id": 3434645, "pref_name": "(13AS,14R)-14-(BUTYLAMINO)-3,6,7-TRIMETHOXY-12,13,13A,14-TETRAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-11(9H)-ONE", "inchikey": "AOQHSNORNSQRRV-CUNXSJBXSA-N", "inchi": "InChI=1S/C27H32N2O4/c1-5-6-11-28-27-22-9-10-25(30)29(22)15-21-20-14-24(33-4)23(32-3)13-19(20)18-12-16(31-2)7-8-17(18)26(21)27/h7-8,12-14,22,27-28H,5-6,9-11,15H2,1-4H3/t22-,27-/m0/s1", "smiles": "CCCCN[C@H]1[C@@H]2CCC(=O)N2Cc3c1c4ccc(OC)cc4c5cc(OC)c(OC)cc35"}, {"compound_id": 3193968, "pref_name": "9-OXABICYCLO[3.3.1]NONANE-2,6-DIOL", "inchikey": "SIZKKURETCQUKI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c9-5-1-3-7-6(10)2-4-8(5)11-7/h5-10H,1-4H2", "smiles": "OC1CCC2OC1CCC2O"}, {"compound_id": 3433008, "pref_name": "ENDO-(5S,6S,7R)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-5,7-BIS(5-METHYLFURAN-2-YL)-6,8-DINITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "CQHIQKRAUJQVTK-JLDIWXBFSA-N", "inchi": "InChI=1S/C32H30Cl2N8O6/c1-19-3-7-23(47-19)27-28(41(43)44)30-38(17-21-5-9-25(33)36-15-21)13-14-40(30)29(24-8-4-20(2)48-24)32(27,42(45)46)31-35-11-12-39(31)18-22-6-10-26(34)37-16-22/h3-10,15-16,27,29H,11-14,17-18H2,1-2H3/t27-,29-,32+/m1/s1", "smiles": "Cc1oc(cc1)[C@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([C@@H](c5oc(C)cc5)[C@]2(C6=NCCN6Cc7ccc(Cl)nc7)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3457097, "pref_name": "ETHYL 2-ACETYL-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBOXYLATE", "inchikey": "NLHBNPISDSNLFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19NO3S2/c1-5-15-10(14)11(8(2)13)16-6-9(7-17-11)12(3)4/h9H,5-7H2,1-4H3", "smiles": "CCOC(=O)C1(SCC(CS1)N(C)C)C(=O)C"}, {"compound_id": 3260658, "pref_name": "3,4,5-TRIMETHOXYTOLUENE", "inchikey": "KCIZTNZGSBSSRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3", "smiles": "COc1cc(C)cc(OC)c1OC"}, {"compound_id": 3457326, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-3-FLUOBENZENE SULFONAMIDE", "inchikey": "WTCGRGFWTHKPDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23F2N3O5S/c23-15-4-6-18(7-5-15)32-13-12-27-20(28)22(25-21(27)29)10-8-17(9-11-22)26-33(30,31)19-3-1-2-16(24)14-19/h1-7,14,17,26H,8-13H2,(H,25,29)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NS(=O)(=O)c4cccc(F)c4)C2=O)cc1"}, {"compound_id": 3229675, "pref_name": "SULFAZAMET", "inchikey": "MTERSQYMYBGZTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O2S/c1-12-11-16(20(18-12)14-5-3-2-4-6-14)19-23(21,22)15-9-7-13(17)8-10-15/h2-11,19H,17H2,1H3", "smiles": "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)n(n1)-c1ccccc1"}, {"compound_id": 3227727, "pref_name": "URIDINE DIPHOSPHATE-N-ACETYLGALACTOSAMINE 4-SULFATE", "inchikey": "ITVFJXYJMFKBES-ACMLXWNCSA-N", "inchi": "InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@@H](CO)O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O"}, {"compound_id": 3447802, "pref_name": "N-(2-METHYL-3-HYDROXYDECANOYL)-2-PYRROLIDINONE", "inchikey": "OUENLLSRFCIGPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H27NO3/c1-3-4-5-6-7-9-13(17)12(2)15(19)16-11-8-10-14(16)18/h12-13,17H,3-11H2,1-2H3", "smiles": "CCCCCCCC(O)C(C)C(=O)N1CCCC1=O"}, {"compound_id": 3205084, "pref_name": "2-BENZYL-4-METHYLPYRIDINE", "inchikey": "BMVGPICTSDRAIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N/c1-11-7-8-14-13(9-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3", "smiles": "Cc1cc(Cc2ccccc2)ncc1"}, {"compound_id": 3261376, "pref_name": "2-CHLORO-4-(1-(TETRAHYDRO-2H-PYRAN-2-YL)-1H-PYRAZOL-5-YL)BENZONITRILE", "inchikey": "NLPVLRRBVJWADT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClN3O/c16-13-9-11(4-5-12(13)10-17)14-6-7-18-19(14)15-3-1-2-8-20-15/h4-7,9,15H,1-3,8H2", "smiles": "Clc1cc(ccc1C#N)-c1ccnn1C1CCCCO1"}, {"compound_id": 3254431, "pref_name": "(PENTAFLUOROETHYL)TRIMETHYLSILANE", "inchikey": "MTPVUVINMAGMJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9F5Si/c1-11(2,3)5(9,10)4(6,7)8/h1-3H3", "smiles": "C[Si](C)(C)C(F)(F)C(F)(F)F"}, {"compound_id": 3438847, "pref_name": "4-[9-(4-NITRO-PHENYL)-8-OXO-7,9-DIHYDRO-8H-4-OXA-1-THIA-3,5,7-TRIAZA-CYCLOPENTA[B]NAPHTHALEN-2-YLAMINO]-BENZENESULFONAMIDE", "inchikey": "ZBAUYUZPFBWUTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N6O6S2/c21-34(30,31)13-7-3-11(4-8-13)24-20-25-19-16(33-20)14(10-1-5-12(6-2-10)26(28)29)15-17(27)22-9-23-18(15)32-19/h1-9,14H,(H,24,25)(H2,21,30,31)(H,22,23,27)", "smiles": "NS(=O)(=O)c1ccc(Nc2nc3OC4=C(C(c5ccc(cc5)[N+](=O)[O-])c3s2)C(=O)NC=N4)cc1"}, {"compound_id": 3226390, "pref_name": "3-[(11-METHYLDODECYL)OXY]PROPAN-1-AMINE", "inchikey": "CUFBDUDYFHCIOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35NO/c1-16(2)12-9-7-5-3-4-6-8-10-14-18-15-11-13-17/h16H,3-15,17H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCOCCCN"}, {"compound_id": 3243637, "pref_name": "3:2 FLUOROTELOMER ALCOHOL", "inchikey": "ROTSWXZIBBJEPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5F7O/c6-3(7,1-2-13)4(8,9)5(10,11)12/h13H,1-2H2", "smiles": "OCCC(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3196387, "pref_name": "C14 ALCOHOL, 6 EO, 1 PO", "inchikey": "ZRGYPOCDHBEZNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-36-28-29(2)37-27-26-35-25-24-34-23-22-33-21-20-32-19-18-31-17-15-30/h29-30H,3-28H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOCC(OCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3457819, "pref_name": "2-(3-HYDROXYBENZYLIDENE)-N-(2-CHLOROPHENYL)HYDRAZINE CARBOXAMIDE", "inchikey": "WMOROBBWRZDCJD-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H12ClN3O2/c15-12-6-1-2-7-13(12)17-14(20)18-16-9-10-4-3-5-11(19)8-10/h1-9,19H,(H2,17,18,20)/b16-9+", "smiles": "Oc1cccc(\\C=N\\NC(=O)Nc2ccccc2Cl)c1"}, {"compound_id": 3217005, "pref_name": "3-METHYLGLUTARIC ANHYDRIDE", "inchikey": "MGICRVTUCPFQQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O3/c1-4-2-5(7)9-6(8)3-4/h4H,2-3H2,1H3", "smiles": "CC1CC(=O)OC(=O)C1"}, {"compound_id": 3428409, "pref_name": "(Z)-4-((2-BUTYL-5-((1-BUTYL-3-((5-METHYLTHIOPHEN-2-YL)METHYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOIC ACID ", "inchikey": "QZYYWQARICSTEX-XYGWBWBKSA-N", "inchi": "InChI=1S/C29H34N4O4S/c1-4-6-8-26-30-17-23(32(26)18-21-10-12-22(13-11-21)28(35)36)16-25-27(34)31(15-7-5-2)29(37)33(25)19-24-14-9-20(3)38-24/h9-14,16-17H,4-8,15,18-19H2,1-3H3,(H,35,36)/b25-16-", "smiles": "CCCCN1C(=O)N(Cc2ccc(C)s2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)O)\\C1=O"}, {"compound_id": 3234714, "pref_name": "FLUACRYPYRIM", "inchikey": "MXWAGQASUDSFBG-RVDMUPIBSA-N", "inchi": "InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+", "smiles": "CC(C)Oc1nc(cc(n1)OCc2ccccc2/C(=COC)/C(=O)OC)C(F)(F)F"}, {"compound_id": 3247568, "pref_name": "POTASSIUM N-((PERFLUORO-7-METHYLOCTYL)-2-HYDROXYPROPYL)-N-METHYLAMINOACETATE", "inchikey": "MKLVTMHFPWJJQW-YFKPBYRVSA-N", "inchi": "InChI=1S/C15H12F19NO3.K/c1-35(4-6(37)38)3-5(36)2-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34;/h5,36H,2-4H2,1H3,(H,37,38);/q;+1/p-1", "smiles": "[K+].CN(CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CC([O-])=O"}, {"compound_id": 3254105, "pref_name": "2-(4-CHLORO-2-TETRADECYLPHENOXY)-N-(3,5-DICHLORO-2-HYDROXY-4-METHYLPHENYL)ACETAMIDE", "inchikey": "MZNYXIHEQCYBRR-UHFFFAOYSA-N", "inchi": "InChI=1/C29H40Cl3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-18-23(30)16-17-26(22)36-20-27(34)33-25-19-24(31)21(2)28(32)29(25)35/h16-19,35H,3-15,20H2,1-2H3,(H,33,34)", "smiles": "O=C(NC1=CC(Cl)=C(C(Cl)=C1O)C)COC2=CC=C(Cl)C=C2CCCCCCCCCCCCCC"}, {"compound_id": 3234929, "pref_name": "LITRACEN", "inchikey": "AUZMDLDJTGPIEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3", "smiles": "CNCCC=C1c2ccccc2C(C)(C)c3ccccc13"}, {"compound_id": 3200923, "pref_name": "P-NITROPHENYL S-(ACETAMIDOMETHYL)-N-(TERT-BUTOXYCARBONYL)-L-CYSTEINATE", "inchikey": "YMMVJNPHWLDKCQ-AWEZNQCLSA-N", "inchi": "InChI=1/C17H23N3O7S/c1-11(21)18-10-28-9-14(19-16(23)27-17(2,3)4)15(22)26-13-7-5-12(6-8-13)20(24)25/h5-8,14H,9-10H2,1-4H3,(H,18,21)(H,19,23)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])CSCNC(=O)C"}, {"compound_id": 3224712, "pref_name": "OXISOPRED", "inchikey": "KRYLHOFPHHPHIN-DLQOZDSXSA-N", "inchi": "InChI=1S/C21H28O6/c1-19-8-7-14(23)17(19)13(22)5-4-11-12-6-9-21(26,18(25)27-3)20(12,2)10-15(24)16(11)19/h7-8,11-12,15-17,24,26H,4-6,9-10H2,1-3H3/t11?,12-,15?,16+,17?,19?,20?,21-/m0/s1", "smiles": "COC(=O)[C@@]1(O)CC[C@H]2C3CCC(=O)C4C(=O)C=CC4(C)[C@H]3C(O)CC12C"}, {"compound_id": 3450805, "pref_name": "2-PHENOXY-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-OXIDE", "inchikey": "BXVSAYBZSGIURM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11O4P/c14-18(16-12-7-2-1-3-8-12)15-10-11-6-4-5-9-13(11)17-18/h1-9H,10H2", "smiles": "O=P1(Oc2ccccc2)OCc3ccccc3O1"}, {"compound_id": 3429891, "pref_name": "2-(5-BROMO-2-(4-CYANOBENZYLOXY)BENZYLIDENE)HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "FVGXMBDNWLAUPQ-ZVBGSRNCSA-N", "inchi": "InChI=1S/C16H14BrN5O/c17-14-5-6-15(13(7-14)9-21-22-16(19)20)23-10-12-3-1-11(8-18)2-4-12/h1-7,9H,10H2,(H4,19,20,22)/b21-9+", "smiles": "NC(=N)N\\N=C\\c1cc(Br)ccc1OCc2ccc(cc2)C#N"}, {"compound_id": 3453130, "pref_name": "2-BROMO-N-[2-(4-FLUOROPHENYL)-4-OXO-1,3-THIAZOLIDIN-3-YL]-5-METHOXYBENZAMIDE", "inchikey": "CCCBIPXNBGXILY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrFN2O3S/c1-24-12-6-7-14(18)13(8-12)16(23)20-21-15(22)9-25-17(21)10-2-4-11(19)5-3-10/h2-8,17H,9H2,1H3,(H,20,23)", "smiles": "COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)c3ccc(F)cc3"}, {"compound_id": 3431728, "pref_name": "3,3'-(9-OXO-9H-FLUORENE-2,7-DIYL)BIS(AZANEDIYL)BIS(N,N,N-TRIMETHYL-3-OXOPROPAN-1-AMINIUM)", "inchikey": "LKTFCULVDFWBGL-UHFFFAOYSA-P", "inchi": "InChI=1S/C25H32N4O3/c1-28(2,3)13-11-23(30)26-17-7-9-19-20-10-8-18(16-22(20)25(32)21(19)15-17)27-24(31)12-14-29(4,5)6/h7-10,15-16H,11-14H2,1-6H3/p+2", "smiles": "C[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c3cc(NC(=O)CC[N+](C)(C)C)ccc23"}, {"compound_id": 3447807, "pref_name": "N-[2-METHYL-4-(3-PHENOXYPHENYL)-3-OXOPENTANOYL]PYRROLIDINE", "inchikey": "UUPABTWOCOGHSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO3/c1-16(21(24)17(2)22(25)23-13-6-7-14-23)18-9-8-12-20(15-18)26-19-10-4-3-5-11-19/h3-5,8-12,15-17H,6-7,13-14H2,1-2H3", "smiles": "CC(C(=O)C(C)c1cccc(Oc2ccccc2)c1)C(=O)N3CCCC3"}, {"compound_id": 3248480, "pref_name": "DISULFAMIDE", "inchikey": "RCFKEIREOSXLET-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9ClN2O4S2/c1-4-2-5(8)7(16(10,13)14)3-6(4)15(9,11)12/h2-3H,1H3,(H2,9,11,12)(H2,10,13,14)", "smiles": "Cc1c(cc(c(Cl)c1)S(=O)(=O)N)S(=O)(=O)N"}, {"compound_id": 3240848, "pref_name": "METAFLUMIZONE", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)", "smiles": "FC(F)(F)Oc1ccc(NC(=O)NN=C(Cc2ccc(cc2)C#N)c2cccc(c2)C(F)(F)F)cc1"}, {"compound_id": 3206590, "pref_name": "SULFAMETHOXAZOLE N1-GLUCURONIDE", "inchikey": "BLFOMTRQSZIMKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O9S/c1-7-6-10(18-28-7)19(29(25,26)9-4-2-8(17)3-5-9)15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,20-22H,17H2,1H3,(H,23,24)", "smiles": "Cc1cc(no1)N(C1OC(C(O)C(O)C1O)C(O)=O)S(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3240115, "pref_name": "ZALOSPIRONE", "inchikey": "AERLHOTUXIJQFV-RCPZPFRWSA-N", "inchi": "InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19+,20-,21+", "smiles": "O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@@H]34)[C@@H]2C(=O)N1CCCCN5CCN(CC5)c6ncccn6"}, {"compound_id": 3244540, "pref_name": "PHENYLMERCURIC LACTATE", "inchikey": "RRFGSWMKSSCUSU-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H5.C3H6O3.Hg/c1-2-4-6-5-3-1;1-2(4)3(5)6;/h1-5H;2,4H,1H3,(H,5,6);/q;;+1/p-1", "smiles": "CC(O)C(=O)O[Hg]C1=CC=CC=C1;CC(O)C(=O)O[Hg]c1ccccc1"}, {"compound_id": 3205818, "pref_name": "5-CHLORO-2-(4-CHLOROPHENOXY)-N,N-DIMETHYL-4-NITROANILINE", "inchikey": "JINQDCMMKVLQEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12Cl2N2O3/c1-17(2)13-7-11(16)12(18(19)20)8-14(13)21-10-5-3-9(15)4-6-10/h3-8H,1-2H3", "smiles": "CN(C)c1cc(Cl)c(cc1Oc1ccc(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3443115, "pref_name": "N1,N1'-(DIBENZO[B,J][1,10]PHENANTHROLINE-3,10-DIYLBIS(METHYLENE))BIS(N3,N3-DIMETHYLPROPANE-1,3-DIAMINE)", "inchikey": "JVZSGDGVERXIET-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H40N6/c1-37(2)15-5-13-33-21-23-7-11-29-27(17-23)19-25-9-10-26-20-28-18-24(22-34-14-6-16-38(3)4)8-12-30(28)36-32(26)31(25)35-29/h7-12,17-20,33-34H,5-6,13-16,21-22H2,1-4H3", "smiles": "CN(C)CCCNCc1ccc2nc3c(ccc4cc5cc(CNCCCN(C)C)ccc5nc34)cc2c1"}, {"compound_id": 3442417, "pref_name": "LAU-DIBOA", "inchikey": "FFCHFZKUBYJPST-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29NO4/c1-2-3-4-5-6-7-8-9-10-15-20(23)25-21-17-13-11-12-14-18(17)24-16-19(21)22/h11-14H,2-10,15-16H2,1H3", "smiles": "CCCCCCCCCCCC(=O)ON1C(=O)COc2ccccc12"}, {"compound_id": 3433953, "pref_name": "1-(3-CHLOROPHENYL-3-METHYL-5-(4-FLUOROPHENYLSULFONYL)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-5-YLMETHYL)ETHER", "inchikey": "RMJQXBDWRABQNS-XODNFHPESA-N", "inchi": "InChI=1S/C23H17Cl2FN4O3S/c1-15-21(13-28-33-14-16-5-10-22(25)27-12-16)23(30(29-15)19-4-2-3-17(24)11-19)34(31,32)20-8-6-18(26)7-9-20/h2-13H,14H2,1H3/b28-13+", "smiles": "Cc1nn(c2cccc(Cl)c2)c(c1\\C=N\\OCc3ccc(Cl)nc3)S(=O)(=O)c4ccc(F)cc4"}, {"compound_id": 3249038, "pref_name": "BUTYLIDENEBIS[2-TERT-BUTYL-5-METHYL-P-PHENYLENE]-P,P,P',P'-TETRATRIDECYLBIS(PHOSPHINE)", "inchikey": "XVIOUABUVFGWBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C78H144O6P2/c1-13-18-22-26-30-34-38-42-46-50-54-59-79-85(80-60-55-51-47-43-39-35-31-27-23-19-14-2)83-76-63-69(8)72(66-73(76)68(6)7)65-71(58-17-5)74-67-75(78(10,11)12)77(64-70(74)9)84-86(81-61-56-52-48-44-40-36-32-28-24-20-15-3)82-62-57-53-49-45-41-37-33-29-25-21-16-4/h63-64,66-68,71H,13-62,65H2,1-12H3", "smiles": "O(C=1C=C(C(=CC1C(C)C)CC(C2=CC(=C(OP(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC)C=C2C)C(C)(C)C)CCC)C)P(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC"}, {"compound_id": 2319045, "pref_name": "GACYCLIDINE", "inchikey": "DKFAAPPUYWQKKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3", "smiles": "CC1CCCCC1(c1cccs1)N1CCCCC1"}, {"compound_id": 3198950, "pref_name": "DECAHYDRO-2,7-BENZODIOXECIN-3,6-DIONE", "inchikey": "WUYDLFIACLRMNK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O4/c13-11-5-6-12(14)16-8-10-4-2-1-3-9(10)7-15-11/h9-10H,1-8H2", "smiles": "O=C1OCC2CCCCC2COC(=O)CC1"}, {"compound_id": 3250346, "pref_name": "DI(N-DODECYL)TIN S,S- DI(ISOOCTYLMERCAPTOACETATE)", "inchikey": "YYUCEVXCMMVFLI-UHFFFAOYSA-L", "inchi": "InChI=1S/2C12H25.2C10H20O2S.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;2*1-9(2)6-4-3-5-7-12-10(11)8-13;/h2*1,3-12H2,2H3;2*9,13H,3-8H2,1-2H3;/q;;;;+2/p-2", "smiles": "CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C"}, {"compound_id": 3445472, "pref_name": "METHOXY-GAERTNEROSIDE", "inchikey": "SERITHPGXJNZPQ-AJQFOLIBSA-N", "inchi": "InChI=1S/C27H30O14/c1-36-16-7-11(3-4-15(16)29)19(30)13-8-27(41-24(13)35)6-5-12-14(23(34)37-2)10-38-25(18(12)27)40-26-22(33)21(32)20(31)17(9-28)39-26/h3-8,10,12,17-22,25-26,28-33H,9H2,1-2H3/t12-,17-,18-,19?,20-,21+,22-,25+,26+,27-/m1/s1", "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1C=C[C@]34OC(=O)C(=C4)C(O)c5ccc(O)c(OC)c5"}, {"compound_id": 3452046, "pref_name": "3-(4-DIETHYLAMINOPHENYL)-1-{5-[3-(4-DIETHYLAMINOPHENYL)-2-PROPENOYL]-2,4-DIMETHOXYPHENYL}-2-PROPEN-1-ONE", "inchikey": "YGQMHPXOBNJMNN-YHARCJFQSA-N", "inchi": "InChI=1S/C34H40N2O4/c1-7-35(8-2)27-17-11-25(12-18-27)15-21-31(37)29-23-30(34(40-6)24-33(29)39-5)32(38)22-16-26-13-19-28(20-14-26)36(9-3)10-4/h11-24H,7-10H2,1-6H3/b21-15+,22-16+", "smiles": "CCN(CC)c1ccc(\\C=C\\C(=O)c2cc(C(=O)\\C=C\\c3ccc(cc3)N(CC)CC)c(OC)cc2OC)cc1"}, {"compound_id": 3199875, "pref_name": "3-[(1R,2R)-2-(AMINOMETHYL)-1-HYDROXYCYCLOHEXYL]PHENOL (N,N,O-TRIDESMETHYL-TRAMADOL)", "inchikey": "MJTYLDGVLFSXDG-YPMHNXCESA-N", "inchi": "InChI=1S/C13H19NO2/c14-9-11-4-1-2-7-13(11,16)10-5-3-6-12(15)8-10/h3,5-6,8,11,15-16H,1-2,4,7,9,14H2/t11-,13+/m1/s1", "smiles": "C1(CN)C(c2cc(O)ccc2)(O)CCCC1"}, {"compound_id": 3240562, "pref_name": "ADENYLYL-(3'<U+2192>5')-ADENOSINE", "inchikey": "UYSXBCQACJTYFS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H25N10O10P/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(39-19)2-37-41(35,36)40-14-7(1-31)38-20(13(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H2,21,23,25)(H2,22,24,26)", "smiles": "O=P(O)(OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O)OC4C(O)C(OC4CO)N5C=NC=6C(=NC=NC65)N"}, {"compound_id": 3212774, "pref_name": "PYRAZINE, 2-BUTYL-3-METHYL-", "inchikey": "IRSIKJPEFMMRHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-3-4-5-9-8(2)10-6-7-11-9/h6-7H,3-5H2,1-2H3", "smiles": "CCCCc1c(C)nccn1"}, {"compound_id": 3226520, "pref_name": "3-METHYLTHIOPHENE-2-CARBALDEHYDE", "inchikey": "BSQKBHXYEKVKMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6OS/c1-5-2-3-8-6(5)4-7/h2-4H,1H3", "smiles": "Cc1c(scc1)C=O"}, {"compound_id": 3261760, "pref_name": "3-[[2-ANILINO-1-NAPHTHYL]AZO]-4-HYDROXYBENZENESULPHONAMIDE", "inchikey": "VXKOKPOHVKXVHM-UHFFFAOYSA-N", "inchi": "InChI=1/C22H18N4O3S/c23-30(28,29)17-11-13-21(27)20(14-17)25-26-22-18-9-5-4-6-15(18)10-12-19(22)24-16-7-2-1-3-8-16/h1-14,24,27H,(H2,23,28,29)", "smiles": "O=S(=O)(N)C1=CC=C(O)C(N=NC2=C(C=CC=3C=CC=CC32)NC=4C=CC=CC4)=C1"}, {"compound_id": 3243312, "pref_name": "URANIUM", "inchikey": "JFALSRSLKYAFGM-UHFFFAOYSA-N", "inchi": "InChI=1S/U", "smiles": "[U]"}, {"compound_id": 3202221, "pref_name": "2-OCTANONE, 3-METHYLENE-", "inchikey": "VBZQKPYXKJXTHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-4-5-6-7-8(2)9(3)10/h2,4-7H2,1,3H3", "smiles": "CCCCCC(=C)C(=O)C"}, {"compound_id": 3248259, "pref_name": "DIBENZYL TEREPHTHALATE", "inchikey": "IWGFEQWCMAADJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18O4/c23-21(25-15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)22(24)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2", "smiles": "O=C(OCc1ccccc1)c1ccc(cc1)C(=O)OCc1ccccc1"}, {"compound_id": 3237483, "pref_name": "4-(DIBUTYLAMINO)BENZALDEHYDE", "inchikey": "VNWPLOWYHIDMEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO/c1-3-5-11-16(12-6-4-2)15-9-7-14(13-17)8-10-15/h7-10,13H,3-6,11-12H2,1-2H3", "smiles": "CCCCN(c1ccc(cc1)C=O)CCCC"}, {"compound_id": 3245998, "pref_name": "\u00df-METHYL-\u00df-PROPYLPHENETHYL ALCOHOL", "inchikey": "OWEDJRDRHPIFFO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-3-9-12(2,10-13)11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3", "smiles": "OCC(C=1C=CC=CC1)(C)CCC"}, {"compound_id": 3434377, "pref_name": "4-CHLORO-3-ETHYL-N-(2-HYDROXY-1-(4-PHENOXYPHENYL)ETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "GCSAMEKCILBNGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O3/c1-3-17-19(22)20(25(2)24-17)21(27)23-18(13-26)14-9-11-16(12-10-14)28-15-7-5-4-6-8-15/h4-12,18,26H,3,13H2,1-2H3,(H,23,27)", "smiles": "CCc1nn(C)c(C(=O)NC(CO)c2ccc(Oc3ccccc3)cc2)c1Cl"}, {"compound_id": 3233836, "pref_name": "METHYL 2-[4-(BROMOMETHYL)PHENYL]BENZOATE", "inchikey": "RMXGTMRDXKUUDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12/h2-9H,10H2,1H3", "smiles": "COC(=O)c1ccccc1-c1ccc(CBr)cc1"}, {"compound_id": 3445647, "pref_name": "5-PHENYL-3,5-DIHYDRO-4H-CHROMENO[2,3-D]PYRIMIDIN-4-ONE", "inchikey": "WOUCPWHZLNFVKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O2/c20-16-15-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)21-17(15)19-10-18-16/h1-10,14H,(H,18,19,20)", "smiles": "O=C1NC=NC2=C1C(c3ccccc3)c4ccccc4O2"}, {"compound_id": 3250893, "pref_name": "ACETIC ACID, 2-(4-NONYLPHENOXY)- (NP-1EC)", "inchikey": "NISAHDHKGPWBEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)", "smiles": "CCCCCCCCCc1ccc(cc1)OCC(=O)O"}, {"compound_id": 3435824, "pref_name": "2-(2-CARBOXYPHENYLSULFANYL)-N-PHENYLACETAMIDE", "inchikey": "IERXIXDZRRSURT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3S/c17-14(16-11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)", "smiles": "OC(=O)c1ccccc1SCC(=O)Nc2ccccc2"}, {"compound_id": 3226019, "pref_name": "TRANS-4-(4-PROPYLCYCLOHEXYL)PHENYL BUTYRATE", "inchikey": "SBQJMHWEPWADHS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H28O2/c1-3-5-15-7-9-16(10-8-15)17-11-13-18(14-12-17)21-19(20)6-4-2/h11-16H,3-10H2,1-2H3", "smiles": "O=C(OC1=CC=C(C=C1)C2CCC(CCC)CC2)CCC"}, {"compound_id": 3432744, "pref_name": "4-(2'-HYDROXY-5'-METHOXYPHENYL)-6-(2''-CHLOROPHENYL)-2-AMINOPYRIMIDINE ", "inchikey": "OGLNJIWEATXUHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O2/c1-23-10-6-7-16(22)12(8-10)15-9-14(20-17(19)21-15)11-4-2-3-5-13(11)18/h2-9,22H,1H3,(H2,19,20,21)", "smiles": "COc1ccc(O)c(c1)c2cc(nc(N)n2)c3ccccc3Cl"}, {"compound_id": 3460086, "pref_name": "1-(2-METHOXYPHENYLAMINO)-3-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)PROPAN-2-ONE", "inchikey": "YQXSDFOSHMTXON-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O4/c1-10-16-14(18(20)21)9-17(10)8-11(19)7-15-12-5-3-4-6-13(12)22-2/h3-6,9,15H,7-8H2,1-2H3", "smiles": "COc1ccccc1NCC(=O)Cn2cc(nc2C)[N+](=O)[O-]"}, {"compound_id": 3256901, "pref_name": "(4-NITROPHENYL)METHYL (2-MERCAPTOETHYL)CARBAMATE", "inchikey": "WZKJVDAVEBGOMU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12N2O4S/c13-10(11-5-6-17)16-7-8-1-3-9(4-2-8)12(14)15/h1-4,17H,5-7H2,(H,11,13)", "smiles": "O=C(OCC1=CC=C(C=C1)[N+](=O)[O-])NCCS"}, {"compound_id": 3443159, "pref_name": "N-[2-(3,4-DIHYDROXY-PHENYL)-ETHYL]-3-((1Z,5Z,9Z,15Z)-18-{2-[2-(3,4-DIHYDROXY-PHENYL)-ETHYLCARBAMOYL]-ETHYL}-3,8,13,17-TETRAMETHYL-7,12-DIVINYL-22,23-DIHYDRO-PORPHIN-2-YL)-PROPIONAMIDE", "inchikey": "LWHPBFAMHCCREB-OGGJSKIZSA-N", "inchi": "InChI=1S/C50H52N6O6/c1-7-33-27(3)37-23-38-29(5)35(11-15-49(61)51-19-17-31-9-13-45(57)47(59)21-31)43(55-38)26-44-36(12-16-50(62)52-20-18-32-10-14-46(58)48(60)22-32)30(6)40(56-44)25-42-34(8-2)28(4)39(54-42)24-41(33)53-37/h7-10,13-14,21-26,53-54,57-60H,1-2,11-12,15-20H2,3-6H3,(H,51,61)(H,52,62)/b37-23-,38-23-,39-24-,40-25-,41-24-,42-25-,43-26-,44-26-", "smiles": "CC1=C(CCC(=O)NCCc2ccc(O)c(O)c2)c3cc4nc(cc5[nH]c(cc6[nH]c(cc1n3)c(C)c6C=C)C(=C5C=C)C)c(C)c4CCC(=O)NCCc7ccc(O)c(O)c7"}, {"compound_id": 3429112, "pref_name": "METHANESULFONIC ACID 3-{(R)-2-[(R)-2-HYDROXY-2-(3-PROP-2-YNYLAMINO-PHENYL)-ETHYLAMINO]-PROPYL}-1H-INDOL-7-YL ESTER ", "inchikey": "QVLDBBYLIGGRRQ-IERDGZPVSA-N", "inchi": "InChI=1S/C23H27N3O4S/c1-4-11-24-19-8-5-7-17(13-19)21(27)15-25-16(2)12-18-14-26-23-20(18)9-6-10-22(23)30-31(3,28)29/h1,5-10,13-14,16,21,24-27H,11-12,15H2,2-3H3/t16-,21+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OS(=O)(=O)C)cccc12)NC[C@H](O)c3cccc(NCC#C)c3"}, {"compound_id": 3257644, "pref_name": "KALAFUNGIN", "inchikey": "XUWPJKDMEZSVTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3", "smiles": "CC1C2=C(C3C(O1)CC(=O)O3)C(=O)c4cccc(c4C2=O)O"}, {"compound_id": 3237499, "pref_name": "MIPORAMICIN", "inchikey": "WWIDEZOUVSJVHS-GCLFZHJYSA-N", "inchi": "InChI=1S/C37H61NO13/c1-11-27-37(43,18-46-36-33(45-10)32(44-9)29(41)23(6)48-36)34-26(49-34)14-13-25(39)20(3)16-21(4)31(19(2)12-15-28(40)50-27)51-35-30(42)24(38(7)8)17-22(5)47-35/h12-15,19-24,26-27,29-36,41-43H,11,16-18H2,1-10H3/t19-,20+,21-,22+,23+,24-,26+,27+,29+,30+,31+,32+,33+,34+,35-,36+,37-/m0/s1", "smiles": "CC[C@H]1OC(=O)C=C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]3O[C@H]3[C@]1(O)CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC"}, {"compound_id": 3224346, "pref_name": "1,2,6-TRICHLORODIBENZO-P-DIOXIN", "inchikey": "XQBPVWBIUBCJJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O2/c13-6-4-5-9-12(10(6)15)17-8-3-1-2-7(14)11(8)16-9/h1-5H", "smiles": "ClC1=CC=C2OC3=C(Cl)C=CC=C3OC2=C1Cl"}, {"compound_id": 3241576, "pref_name": "TETRAACETYLETHYLENEDIAMINE", "inchikey": "BGRWYDHXPHLNKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h5-6H2,1-4H3", "smiles": "CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O"}, {"compound_id": 3226835, "pref_name": "2,4-DIHYDRO-5-METHYL-4-[(4-METHYL-2-NITROPHENYL)AZO]-3H-PYRAZOL-3-ONE", "inchikey": "MGUKQGKECAROGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11N5O3/c1-6-3-4-8(9(5-6)16(18)19)13-14-10-7(2)12-15-11(10)17/h3-5,10H,1-2H3,(H,15,17)", "smiles": "O=C1NN=C(C)C1N=NC2=CC=C(C=C2[N+](=O)[O-])C"}, {"compound_id": 3440637, "pref_name": "(Z)-3-AMINO-4,4,4-TRIFLUORO-1-(4-FLUOROPHENYL)BUT-2-EN-1-ONE", "inchikey": "BAAGFYYADMHGAG-UITAMQMPSA-N", "inchi": "InChI=1S/C10H7F4NO/c11-7-3-1-6(2-4-7)8(16)5-9(15)10(12,13)14/h1-5H,15H2/b9-5-", "smiles": "N\\C(=C/C(=O)c1ccc(F)cc1)\\C(F)(F)F"}, {"compound_id": 3452346, "pref_name": "2[2-NITROPHENYLIMINO]-5-(PYRIDINE-2-YLMETHYLIDENE)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "GMPGWWDAUWTYNU-UKTHLTGXSA-N", "inchi": "InChI=1S/C15H10N4O3S/c20-14-13(9-10-5-3-4-8-16-10)23-15(18-14)17-11-6-1-2-7-12(11)19(21)22/h1-9H,(H,17,18,20)/b13-9+", "smiles": "[O-][N+](=O)c1ccccc1\\N=C\\2/NC(=O)\\C(=C/c3ccccn3)\\S2"}, {"compound_id": 3259507, "pref_name": "2-(TRIPHENYLPHOSPHORANYLIDENE)SUCCINIC ANHYDRIDE", "inchikey": "CXYNGWAHZKOMJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17O3P/c23-21-16-20(22(24)25-21)26(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2", "smiles": "O=C1CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O1"}, {"compound_id": 3213594, "pref_name": "2-HEXANOL", "inchikey": "QNVRIHYSUZMSGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3", "smiles": "CCCCC(C)O"}, {"compound_id": 2123017, "pref_name": "AMPICILLIN SODIUM", "inchikey": "KLOHDWPABZXLGI-YWUHCJSESA-M", "inchi": "InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]"}, {"compound_id": 3213787, "pref_name": "4,4,6-TRIMETHYL-2-(1-PROPENYL)-1,3-DIOXANE", "inchikey": "KYIPJDJFXLVIDL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-5-6-9-11-8(2)7-10(3,4)12-9/h5-6,8-9H,7H2,1-4H3", "smiles": "O1C(OC(C)(C)CC1C)C=CC"}, {"compound_id": 3203023, "pref_name": "3-BENZYL-1,2,3,4,5,6-HEXAHYDRO-6,11-DIMETHYL-2,6-METHANO-3-BENZAZOCIN-8-OL", "inchikey": "RPMPAQXGZYLEST-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25NO/c1-15-20-12-17-8-9-18(23)13-19(17)21(15,2)10-11-22(20)14-16-6-4-3-5-7-16/h3-9,13,15,20,23H,10-12,14H2,1-2H3", "smiles": "OC1=CC=C2C(=C1)C3(C)CCN(CC=4C=CC=CC4)C(C2)C3C"}, {"compound_id": 3256218, "pref_name": "DECLENPERONE", "inchikey": "VNLMLHDKNUIWNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24FN3O2/c23-18-8-6-16(7-9-18)21(27)17-10-14-25(15-11-17)12-3-13-26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-9,17H,3,10-15H2,(H,24,28)", "smiles": "Fc1ccc(cc1)C(=O)C2CCN(CCCN3C(=O)Nc4ccccc34)CC2"}, {"compound_id": 3245879, "pref_name": "1,3-BENZENEDIOL, 4-METHYL-", "inchikey": "FNYDIAAMUCQQDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3", "smiles": "Cc1c(O)cc(O)cc1"}, {"compound_id": 3437726, "pref_name": "2-CHLORO-3-[3-(2,5-DICHLOROTHIOPHEN-3-YL)-4,5-DIHYDRO-1HPYRAZOL-5-YL]-7-METHYLQUINOLINE", "inchikey": "ICEPXSIJDOVNCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl3N3S/c1-8-2-3-9-5-10(16(19)21-12(9)4-8)13-7-14(23-22-13)11-6-15(18)24-17(11)20/h2-6,13,22H,7H2,1H3", "smiles": "Cc1ccc2cc(C3CC(=NN3)c4cc(Cl)sc4Cl)c(Cl)nc2c1"}, {"compound_id": 3197205, "pref_name": "LAURYL 3-MERCAPTOPROPIONATE", "inchikey": "ARNIBHATWCFIIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-15(16)12-14-18/h18H,2-14H2,1H3", "smiles": "CCCCCCCCCCCCOC(=O)CCS"}, {"compound_id": 3224122, "pref_name": "METHYL 2,2-DIMETHYLACETOACETATE", "inchikey": "LVSDLZIEHYYLTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-5(8)7(2,3)6(9)10-4/h1-4H3", "smiles": "COC(=O)C(C)(C)C(=O)C"}, {"compound_id": 3198689, "pref_name": "1,1-DICHLORO-2,2-DIETHOXYETHANE", "inchikey": "CDHLQZJRWKQATP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl2O2/c1-3-9-6(5(7)8)10-4-2/h5-6H,3-4H2,1-2H3", "smiles": "CCOC(OCC)C(Cl)Cl"}, {"compound_id": 3250029, "pref_name": "CIS-4-HYDROXY-L-PROLINE", "inchikey": "PMMYEEVYMWASQN-IMJSIDKUSA-N", "inchi": "InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)", "smiles": "OC(=O)[C@@H]1C[C@H](O)CN1"}, {"compound_id": 2324862, "pref_name": "SHP-627", "inchikey": "UIWZIDIJCUEOMT-PKNBQFBNSA-N", "inchi": "InChI=1S/C20H17NO5/c1-3-12-26-17-10-8-14(13-18(17)25-2)9-11-19(22)21-16-7-5-4-6-15(16)20(23)24/h1,4-11,13H,12H2,2H3,(H,21,22)(H,23,24)/b11-9+", "smiles": "C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC"}, {"compound_id": 3435061, "pref_name": "N-(4-FLUORO-2-METHYLPHENYL)-2-HYDROXYCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "JVXSRQDPMZVUTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18FNO3S/c1-9-8-10(14)6-7-11(9)15-19(17,18)13-5-3-2-4-12(13)16/h6-8,12-13,15-16H,2-5H2,1H3", "smiles": "Cc1cc(F)ccc1NS(=O)(=O)C2CCCCC2O"}, {"compound_id": 3222937, "pref_name": "ACETAMIDE, N-(3-NITRO[1,1'-BIPHENYL]-4-YL)-", "inchikey": "JKXVEWTVBFBXAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O3/c1-10(17)15-13-8-7-12(9-14(13)16(18)19)11-5-3-2-4-6-11/h2-9H,1H3,(H,15,17)", "smiles": "CC(=O)Nc1ccc(cc1[N+](=O)[O-])c1ccccc1"}, {"compound_id": 3455554, "pref_name": "2-CHLORO-N-(3-ETHOXYPROPYL)-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "YIPTXKUVXKUYQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClNO2/c1-4-21-12-8-11-19(16(20)13-18)17(14(2)3)15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-13H2,1-3H3", "smiles": "CCOCCCN(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3242848, "pref_name": "3,3-DICHLORODIHYDRO-5-PENTYLFURAN-2(3H)-ONE", "inchikey": "CWLQYNYPWWUCTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14Cl2O2/c1-2-3-4-5-7-6-9(10,11)8(12)13-7/h7H,2-6H2,1H3", "smiles": "O=C1OC(CCCCC)CC1(Cl)Cl"}, {"compound_id": 3248553, "pref_name": "ETHANOL, 2-[ETHYL[4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]-, BENZOATE (ESTER)", "inchikey": "HFAUUNNJWQYWET-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4O4/c1-2-26(16-17-31-23(28)18-6-4-3-5-7-18)21-12-8-19(9-13-21)24-25-20-10-14-22(15-11-20)27(29)30/h3-15H,2,16-17H2,1H3", "smiles": "CCN(CCOC(=O)c1ccccc1)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3225043, "pref_name": "C13 ALCOHOL, PREDOMINATELY LINEAR 21 EO", "inchikey": "ZFHLJKLGBIJOFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C55H112O22/c1-2-3-4-5-6-7-8-9-10-11-12-14-57-16-18-59-20-22-61-24-26-63-28-30-65-32-34-67-36-38-69-40-42-71-44-46-73-48-50-75-52-54-77-55-53-76-51-49-74-47-45-72-43-41-70-39-37-68-35-33-66-31-29-64-27-25-62-23-21-60-19-17-58-15-13-56/h56H,2-55H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3224452, "pref_name": "[2A(2S,3S,4S,6R),3\u00df,5A]-2,3-[[4-ACETOXYTETRAHYDRO-3-HYDROXY-6-METHYL-2H-PYRAN-3,2-DIYL]BIS(OXY)]-14-HYDROXY-19-OXOCARD-20(22)-ENOLIDE", "inchikey": "OXKMZIABKYHLAR-UHFFFAOYSA-N", "inchi": "InChI=1/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3", "smiles": "O=CC12CC3OC4(O)C(OC(C)CC4OC(=O)C)OC3CC2CCC5C1CCC6(C)C(C7=CC(=O)OC7)CCC56O"}, {"compound_id": 3210229, "pref_name": "2,3,4,5-TETRAMETHYL-1H-PYRROLE", "inchikey": "BDXJANJAHYKTMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N/c1-5-6(2)8(4)9-7(5)3/h9H,1-4H3", "smiles": "Cc1c(C)c(C)c(C)[nH]1"}, {"compound_id": 3429576, "pref_name": "TRAMETENOLIC ACID", "inchikey": "NBSBUIQBEPROBM-GIICLEHTSA-N", "inchi": "InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1", "smiles": "CC(=CCC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3)C(=O)O)C"}, {"compound_id": 3449799, "pref_name": "2-(4-(2-ETHYLBUTYL)PHENOXY)ACETALDEHYDE O-PROPYL OXIME", "inchikey": "GGXGWXZDFAMDSQ-WOJGMQOQSA-N", "inchi": "InChI=1S/C17H27NO2/c1-4-12-20-18-11-13-19-17-9-7-16(8-10-17)14-15(5-2)6-3/h7-11,15H,4-6,12-14H2,1-3H3/b18-11+", "smiles": "CCCO\\N=C\\COc1ccc(CC(CC)CC)cc1"}, {"compound_id": 3428698, "pref_name": "10-CHLORO-2-(2-DIMETHYLAMINO-ETHYL)-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "CGHVVCXFPQCLJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN2O2/c1-22(2)8-9-23-19(24)15-5-3-4-13-10-12-6-7-14(21)11-16(12)18(17(13)15)20(23)25/h3-7,10-11H,8-9H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4ccc(Cl)cc4c(C1=O)c23"}, {"compound_id": 3255159, "pref_name": "ESTRA-4,9-DIENE-3,17-DIONE", "inchikey": "BHTWZQKERRCPRZ-UHFFFAOYSA-N", "smiles": "CC12CCC3C(CCC4=CC(=O)CCC4=3)C1CCC2=O"}, {"compound_id": 3210202, "pref_name": "3,4-BIS(ACETOXYMETHYL)-5-HYDROXY-6-METHYLPYRIDINIUM CHLORIDE", "inchikey": "INIGHQHGYJXFAS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NO5.ClH/c1-7-12(16)11(6-18-9(3)15)10(4-13-7)5-17-8(2)14;/h4,16H,5-6H2,1-3H3;1H", "smiles": "[Cl-].O=C(OCC1=C[NH+]=C(C(O)=C1COC(=O)C)C)C"}, {"compound_id": 3427231, "pref_name": "2-{[HYDROGEN PHOSPHONATO(PHOSPHONATO)METHYL]AMINO}PYRIDIN-1-IUM ", "inchikey": "OEAFYMDEEMRBOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O6P2/c9-15(10,11)6(16(12,13)14)8-5-3-1-2-4-7-5/h1-4,6H,(H,7,8)(H2,9,10,11)(H2,12,13,14)", "smiles": "OP(=O)(O)C(Nc1ccccn1)P(=O)(O)O"}, {"compound_id": 3261075, "pref_name": "(3ALPHA,5BETA)-CHOLESTAN-3-OL", "inchikey": "QYIXCDOBOSTCEI-KKFSNPNRSA-N", "inchi": "InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21-,22+,23-,24+,25+,26+,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3441634, "pref_name": "2-(4-METHOXYPHENYL)-5-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,3,4-OXADIAZOLE", "inchikey": "TVFBNIYAGZPXBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4O2S/c1-7-10(19-16-13-7)12-15-14-11(18-12)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3", "smiles": "COc1ccc(cc1)c2oc(nn2)c3snnc3C"}, {"compound_id": 3456461, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5,6-DIETHOXY-5-METHYL-7-NITRO-2,3,5,6-TETRAHYDRO-1H-PYRROLO[1,2-A]IMIDAZOLE", "inchikey": "SAGYHGVAVOEZDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O4/c1-4-25-15-14(22(23)24)16-20(11-12-6-7-13(18)19-10-12)8-9-21(16)17(15,3)26-5-2/h6-7,10,15H,4-5,8-9,11H2,1-3H3", "smiles": "CCOC1C(=C2N(Cc3ccc(Cl)nc3)CCN2C1(C)OCC)[N+](=O)[O-]"}, {"compound_id": 3441731, "pref_name": "2-(2,4-DICHLORO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)PHENYL)-4,5,6,7-TETRAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "LQXJVIUMXMMDKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2F2N4O3/c1-8-23-26(18(29)24(8)17(21)22)14-7-13(11(19)6-12(14)20)25-15(27)9-4-2-3-5-10(9)16(25)28/h6-7,17H,2-5H2,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2Cl"}, {"compound_id": 3262294, "pref_name": "BENZOIC ACID, 2-AMINO-, HYDRAZIDE", "inchikey": "GRWMSCBKWMQPON-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,8-9H2,(H,10,11)", "smiles": "NNC(=O)c1c(N)cccc1"}, {"compound_id": 3443295, "pref_name": "6-(4-(1H-INDOL-3-YLMETHYLAMINO)PHENYL)-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE", "inchikey": "PNQKKARUMQUALC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O/c24-19-10-9-17(22-23-19)13-5-7-15(8-6-13)20-11-14-12-21-18-4-2-1-3-16(14)18/h1-8,12,20-21H,9-11H2,(H,23,24)", "smiles": "O=C1CCC(=NN1)c2ccc(NCc3c[nH]c4ccccc34)cc2"}, {"compound_id": 3203661, "pref_name": "4,4'-METHYLENEBIS(3-METHOXYNAPHTHALENE-2-CARBONYL CHLORIDE)", "inchikey": "LFAUJRVUXMMOGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18Cl2O4/c1-30-22-18(16-9-5-3-7-14(16)11-20(22)24(26)28)13-19-17-10-6-4-8-15(17)12-21(25(27)29)23(19)31-2/h3-12H,13H2,1-2H3", "smiles": "COc1c(Cc2c(OC)c(cc3ccccc23)C(=O)Cl)c2ccccc2cc1C(=O)Cl"}, {"compound_id": 3258471, "pref_name": "BROXITALAMIC ACID", "inchikey": "HGWOCGUIQUERSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11Br3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)", "smiles": "CC(=O)Nc1c(Br)c(C(O)=O)c(Br)c(c1Br)C(=O)NCCO"}, {"compound_id": 3200212, "pref_name": "1,3,4-THIADIAZOLE, 2-(METHYLSULFONYL)-5-(TRIFLUOROMETHYL)-", "inchikey": "SQLPTSMJAQPVKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3F3N2O2S2/c1-13(10,11)3-9-8-2(12-3)4(5,6)7/h1H3", "smiles": "CS(=O)(=O)c1nnc(s1)C(F)(F)F"}, {"compound_id": 3458865, "pref_name": "6-HYDROXY-2,2-TETRAMETHYLENE-2,3-DIHYDROBENZOPYRAN-4-ONE THIOSEMICARBAZONE", "inchikey": "BMJUIRIBIGBJNB-LFIBNONCSA-N", "inchi": "InChI=1S/C14H17N3O2S/c15-13(20)17-16-11-8-14(5-1-2-6-14)19-12-4-3-9(18)7-10(11)12/h3-4,7,18H,1-2,5-6,8H2,(H3,15,17,20)/b16-11+", "smiles": "NC(=S)N\\N=C\\1/CC2(CCCC2)Oc3ccc(O)cc13"}, {"compound_id": 3447438, "pref_name": "3-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLTHIO)PHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "QMJUICMPBJKWFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClFNO3S/c1-4-5-22-12-7-11(10(17)6-9(12)16)18-14(19)13(8(2)3)21-15(18)20/h1,6-7H,5H2,2-3H3", "smiles": "CC(=C1OC(=O)N(C1=O)c2cc(SCC#C)c(Cl)cc2F)C"}, {"compound_id": 3429042, "pref_name": "FERULENOL", "inchikey": "PRSOPHSUKXJKIM-CFBAGHHKSA-N", "inchi": "InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,26H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+", "smiles": "CC(=CCC\\C(=C\\CC\\C(=C\\CC1=C(O)Oc2ccccc2C1=O)\\C)\\C)C"}, {"compound_id": 3194606, "pref_name": "2-NONYLDECANEDIOIC ACID", "inchikey": "WDHJMKYIJWJQLY-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36O4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)(H,22,23)", "smiles": "O=C(O)CCCCCCCC(C(=O)O)CCCCCCCCC"}, {"compound_id": 3426734, "pref_name": "DODECYL GALLATE", "inchikey": "RPWFJAMTCNSJKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3", "smiles": "CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3433439, "pref_name": "(5Z)-3-BENZYL-5-(4-METHOXYBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "RZROVIOGRXPKIN-PDGQHHTCSA-N", "inchi": "InChI=1S/C19H16O3/c1-21-17-9-7-15(8-10-17)12-18-13-16(19(20)22-18)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/b18-12-", "smiles": "COc1ccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)cc1"}, {"compound_id": 3458297, "pref_name": "1-(2-FLUOROPHENYL)-3-(2,4,6-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "RZFPKXPPHRVLGT-CMDGGOBGSA-N", "inchi": "InChI=1S/C18H17FO4/c1-21-12-10-17(22-2)14(18(11-12)23-3)8-9-16(20)13-6-4-5-7-15(13)19/h4-11H,1-3H3/b9-8+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2ccccc2F)c(OC)c1"}, {"compound_id": 3222049, "pref_name": "3,3-DIMETHYL-4-PHENYLBUTAN-2-OL", "inchikey": "IKPBBBOULQXHTE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-10(13)12(2,3)9-11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3", "smiles": "OC(C)C(C)(C)CC=1C=CC=CC1"}, {"compound_id": 2128421, "pref_name": "TENOXICAM", "inchikey": "LZNWYQJJBLGYLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)", "smiles": "CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O"}, {"compound_id": 3426959, "pref_name": "1-HEPTYL-4-METHYL-5-PHENYL-N-(PIPERIDIN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE ", "inchikey": "FKNHLICVVQFGRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34N4O/c1-3-4-5-6-13-18-27-22(20-14-9-7-10-15-20)19(2)21(24-27)23(28)25-26-16-11-8-12-17-26/h7,9-10,14-15H,3-6,8,11-13,16-18H2,1-2H3,(H,25,28)", "smiles": "CCCCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1c3ccccc3"}, {"compound_id": 3223110, "pref_name": "Z-5-OCTENYL ACETATE", "inchikey": "NBYQSRDPBAVRDT-PLNGDYQASA-N", "inchi": "InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h4-5H,3,6-9H2,1-2H3/b5-4-", "smiles": "CC/C=CCCCCOC(=O)C"}, {"compound_id": 3256892, "pref_name": "3-[(3R)-3-AMINO-1,2,3,4-TETRAHYDRO-9H-CARBAZOL-9-YL]PROPANOIC ACID", "inchikey": "RRWZRHNYCZSEBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O2/c16-10-5-6-14-12(9-10)11-3-1-2-4-13(11)17(14)8-7-15(18)19/h1-4,10H,5-9,16H2,(H,18,19)", "smiles": "NC1CCc2c(C1)c1ccccc1n2CCC(O)=O"}, {"compound_id": 3231674, "pref_name": "DISODIUM 6-[[2,6-DIHYDROXY-3-[(2-HYDROXY-3-NITRO-5-SULPHONATOPHENYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "HKNXIPSDRJZBDM-UHFFFAOYSA-L", "inchi": "InChI=1/C28H18N8O14S2.2Na/c37-22-8-7-19(31-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44)28(40)24(22)33-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-29-14-3-5-16(6-4-14)35(41)42;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C3C=C(N=NC=4C(O)=CC=C(N=NC=5C=C(C=C(C5O)[N+](=O)[O-])S(=O)(=O)[O-])C4O)C=CC3=CC2S(=O)(=O)[O-])C=C1"}, {"compound_id": 3452253, "pref_name": "1-(2-((6,8-DIFLUOROQUINOLIN-4-YL)AMINO)ETHYL)-3-(4-(TRIFLUOROMETHOXY)PHENYL)UREA", "inchikey": "ZSVXOWOEBVZZRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F5N4O2/c20-11-9-14-16(5-6-26-17(14)15(21)10-11)25-7-8-27-18(29)28-12-1-3-13(4-2-12)30-19(22,23)24/h1-6,9-10H,7-8H2,(H,25,26)(H2,27,28,29)", "smiles": "Fc1cc(F)c2nccc(NCCNC(=O)Nc3ccc(OC(F)(F)F)cc3)c2c1"}, {"compound_id": 3249547, "pref_name": "PEROXIDE, ACETYL BENZOYL", "inchikey": "PDAVOLCVHOKLEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c1-7(10)12-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3", "smiles": "CC(=O)OOC(=O)c1ccccc1"}, {"compound_id": 3212821, "pref_name": "1-ACETYLPIPERIDINE-4-CARBONYL CHLORIDE", "inchikey": "OHCPVLJEAHBMEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12ClNO2/c1-6(11)10-4-2-7(3-5-10)8(9)12/h7H,2-5H2,1H3", "smiles": "CC(=O)N1CCC(CC1)C(=O)Cl"}, {"compound_id": 3254241, "pref_name": "3-IODOPYRIDINE", "inchikey": "XDELKSRGBLWMBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4IN/c6-5-2-1-3-7-4-5/h1-4H", "smiles": "Ic1cnccc1"}, {"compound_id": 3222365, "pref_name": "2,3,3-TRIPHENYLACRYLONITRILE", "inchikey": "OPACMJHTQWVSKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N/c22-16-20(17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H", "smiles": "N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 2128200, "pref_name": "SILIBININ", "inchikey": "SEBFKMXJBCUCAI-DBMPWETRSA-N", "inchi": "InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1", "smiles": "COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O"}, {"compound_id": 3205035, "pref_name": "N-PROPYLISONONYLAMINE", "inchikey": "NOWPHMVQMCHHOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27N/c1-4-10-13-11-8-6-5-7-9-12(2)3/h12-13H,4-11H2,1-3H3", "smiles": "CCCNCCCCCCC(C)C"}, {"compound_id": 3447181, "pref_name": "N-(4-FLUOROBENZYL)-4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "QLVALNKMYNSIER-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F4N4/c1-7-18-10(12(14,15)16)20-11(19-7)17-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,17,18,19,20)", "smiles": "Cc1nc(NCc2ccc(F)cc2)nc(n1)C(F)(F)F"}, {"compound_id": 3255656, "pref_name": "N-ALLYL-N-ETHYL-PERFLUOROOCTANESULFONAMIDE", "inchikey": "ALIDKXPAUJUDJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F17NO2S/c1-3-5-31(4-2)34(32,33)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h3H,1,4-5H2,2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC=C)C"}, {"compound_id": 3196039, "pref_name": "2-BROMOTRIDECANE", "inchikey": "XNCUZDYTCKIDEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H27Br/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h13H,3-12H2,1-2H3", "smiles": "BrC(C)CCCCCCCCCCC"}, {"compound_id": 3201532, "pref_name": "BROMOBENZO[RST]PHENANTHRO[10,1,2-CDE]PENTAPHENE-9,18-DIONE", "inchikey": "ULIDAIFZDPOEBM-UHFFFAOYSA-N", "inchi": "InChI=1/C34H15BrO2/c35-27-7-3-6-17-19-10-11-21-22-12-14-25-30-18(16-4-1-2-5-24(16)33(25)36)8-9-20(28(22)30)23-13-15-26(31(19)29(21)23)34(37)32(17)27/h1-15H", "smiles": "O=C1C=2C=CC=CC2C=3C=CC=4C=5C=CC=6C(=O)C=7C(Br)=CC=CC7C8=CC=C(C9=CC=C1C3C94)C5C68"}, {"compound_id": 3458887, "pref_name": "2,2-BIS-(4-AMINO-2-FLUORO-5-METHYL-PHENYL)-INDAN-1,3-DIONE", "inchikey": "IHTOLEJSHJQBQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18F2N2O2/c1-11-7-15(17(24)9-19(11)26)23(16-8-12(2)20(27)10-18(16)25)21(28)13-5-3-4-6-14(13)22(23)29/h3-10H,26-27H2,1-2H3", "smiles": "Cc1cc(c(F)cc1N)C2(C(=O)c3ccccc3C2=O)c4cc(C)c(N)cc4F"}, {"compound_id": 3220442, "pref_name": "MERADINE", "inchikey": "BHVOFCPOXNYVCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5S/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)", "smiles": "Nc1ncnc2c1[nH]c(=S)[nH]2"}, {"compound_id": 3249341, "pref_name": "PANCOPRIDE", "inchikey": "DBQMQBCSKXTCIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)", "smiles": "Nc1cc(OCC2CC2)c(cc1Cl)C(=O)NC3CN4CCC3CC4"}, {"compound_id": 3226074, "pref_name": "4-CHLOROANTHRANILIC ACID", "inchikey": "JYYLQSCZISREGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)", "smiles": "Nc1cc(Cl)ccc1C(=O)O"}, {"compound_id": 2321941, "pref_name": "DAROTROPIUM BROMIDE", "inchikey": "CWRNUVNMUYSOFQ-ABHLOGGPSA-M", "inchi": "InChI=1S/C24H29N2.BrH/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,19,22-23H,13-17H2,1-2H3;1H/q+1;/p-1/t19-,22-,23+;", "smiles": "C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]"}, {"compound_id": 3219396, "pref_name": "1-[2-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL]PYRIDINIUM CHLORIDE", "inchikey": "LPOFSFJHFNJPBD-UHFFFAOYSA-M", "inchi": "InChI=1/C21H20Cl2N5O2.ClH/c1-2-27(13-12-26-10-4-3-5-11-26)17-8-6-16(7-9-17)24-25-21-19(22)14-18(28(29)30)15-20(21)23;/h3-11,14-15H,2,12-13H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].[O-][N+](=O)c3cc(Cl)c(N=Nc1ccc(cc1)N(CC[n+]2ccccc2)CC)c(Cl)c3"}, {"compound_id": 3254612, "pref_name": "PERFLUOROTETRADECANEDIOIC ACID DIHYDRAZIDE", "inchikey": "DVGAKXCCCMYSPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6F24N4O2/c15-3(16,1(43)41-39)5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)14(37,38)12(33,34)10(29,30)8(25,26)6(21,22)4(17,18)2(44)42-40/h39-40H2,(H,41,43)(H,42,44)", "smiles": "NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NN"}, {"compound_id": 3454189, "pref_name": "2-(3-((2,6-DIMETHYLPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "XLBYNUJLKDIKMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-13-7-5-8-14(2)17(13)23-12-15-9-6-10-16(11-15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)", "smiles": "CNC(=O)C(OC)c1cccc(COc2c(C)cccc2C)c1"}, {"compound_id": 3436877, "pref_name": "2,4-DIBROMO-7,8,9,10-TETRAHYDROAZEPINO[2,1-B]QUINAZOLIN-12(6H)-ONE", "inchikey": "RNMAEPHNDZMZJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12Br2N2O/c14-8-6-9-12(10(15)7-8)16-11-4-2-1-3-5-17(11)13(9)18/h6-7H,1-5H2", "smiles": "Brc1cc(Br)c2N=C3CCCCCN3C(=O)c2c1"}, {"compound_id": 3450171, "pref_name": "AJUGAPITIN", "inchikey": "LHFSTOLZQVESJD-DBNYLVSFSA-N", "inchi": "InChI=1S/C29H42O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h8-9,15-16,19-24,26,32H,7,10-14H2,1-6H3/t15?,16-,19-,20-,21-,22+,23+,24+,26+,27+,28+,29-/m1/s1", "smiles": "CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@](C)([C@H](C)C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]13CO3)[C@@H]4C[C@H]5C=CO[C@H]5O4"}, {"compound_id": 2125519, "pref_name": "TRICHLORMETHIAZIDE", "inchikey": "LMJSLTNSBFUCMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O"}, {"compound_id": 3222901, "pref_name": "2-[2-(2-BUTOXYETHOXY)PROPOXY]PROPAN-1-OL", "inchikey": "LOXNJBRAZNAGGB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O4/c1-4-5-6-14-7-8-15-12(3)10-16-11(2)9-13/h11-13H,4-10H2,1-3H3", "smiles": "OCC(OCC(OCCOCCCC)C)C"}, {"compound_id": 3201570, "pref_name": "C13 ALCOHOL, 6 EO 1 T-BUO", "inchikey": "QWTGKTCTBQIERN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60O8/c1-29(2,3)37-17-14-12-10-8-6-4-5-7-9-11-13-16-31-19-21-33-23-25-35-27-28-36-26-24-34-22-20-32-18-15-30/h30H,4-28H2,1-3H3", "smiles": "CC(C)(C)OCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3247962, "pref_name": "(2S)-2-(3-BENZOYLPHENYL)PROPANOIC ACID", "inchikey": "DKYWVDODHFEZIM-NSHDSACASA-N", "inchi": "InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1", "smiles": "C[C@H](C(O)=O)c1cccc(c1)C(=O)c2ccccc2"}, {"compound_id": 3212751, "pref_name": "9-(SULPHOOXY)OCTADECANOIC ACID", "inchikey": "FISKBOUWERTLRE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O6S/c1-2-3-4-5-6-8-11-14-17(24-25(21,22)23)15-12-9-7-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23)", "smiles": "O=C(O)CCCCCCCC(OS(=O)(=O)O)CCCCCCCCC"}, {"compound_id": 3428076, "pref_name": "2-(1-((S)-3-CYCLOHEXYL-2-MERCAPTOPROPANAMIDO)CYCLOPENTANECARBOXAMIDO)-3-(6-(THIOPHEN-3-YL)PYRIDIN-3-YL)PROPANOIC ACID ", "inchikey": "SRCXNJMRCQLQHK-WCSIJFPASA-N", "inchi": "InChI=1S/C27H35N3O4S2/c31-24(23(35)15-18-6-2-1-3-7-18)30-27(11-4-5-12-27)26(34)29-22(25(32)33)14-19-8-9-21(28-16-19)20-10-13-36-17-20/h8-10,13,16-18,22-23,35H,1-7,11-12,14-15H2,(H,29,34)(H,30,31)(H,32,33)/t22?,23-/m0/s1", "smiles": "OC(=O)C(Cc1ccc(nc1)c2ccsc2)NC(=O)C3(CCCC3)NC(=O)[C@@H](S)CC4CCCCC4"}, {"compound_id": 3208387, "pref_name": "2-ETHOXYETHYLMERCURY CHLORIDE", "inchikey": "SKJHMLZNOHLSOK-UHFFFAOYSA-M", "inchi": "InChI=1/C4H9O.ClH.Hg/c1-3-5-4-2;;/h1,3-4H2,2H3;1H;/q;;+1/p-1/rC4H9HgO.ClH/c1-2-6-4-3-5;/h2-4H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].CCOCC[Hg+]"}, {"compound_id": 3198783, "pref_name": "C5 ALKYL POLYGLUCOSIDE", "inchikey": "RYIWDDCNJPSPRA-KAMPLNKDSA-N", "inchi": "InChI=1S/C11H22O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h7-15H,2-6H2,1H3/t7-,8-,9+,10-,11-/m1/s1", "smiles": "CCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3203408, "pref_name": "N-AMIDINOMYRISTAMIDE", "inchikey": "MQQHKNPPDJSRCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H31N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(19)18-15(16)17/h2-13H2,1H3,(H4,16,17,18,19)", "smiles": "CCCCCCCCCCCCCC(=O)NC(=N)N"}, {"compound_id": 3445160, "pref_name": "(2S)-3-(1H-INDOL-3-YL)-2-(2,3,4,5-TETRAACETOXY-6-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYLOXY)HEXYLIDENEAMINO)PROPANOIC ACID", "inchikey": "NIUUWPUFPNMJEJ-CZGZLYPUSA-N", "inchi": "InChI=1S/C39H42N2O13/c1-21(26-11-12-28-16-30(49-6)14-13-27(28)15-26)39(48)50-20-35(52-23(3)43)37(54-25(5)45)36(53-24(4)44)34(51-22(2)42)19-41-33(38(46)47)17-29-18-40-32-10-8-7-9-31(29)32/h7-16,18-19,21,33-37,40H,17,20H2,1-6H3,(H,46,47)/b41-19+/t21?,33-,34?,35?,36?,37?/m0/s1", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)\\C=N\\[C@@H](Cc3c[nH]c4ccccc34)C(=O)O"}, {"compound_id": 3206099, "pref_name": "2-METHYL-1-(PIPERIDIN-1-YL)BUT-2-EN-1-ONE", "inchikey": "AASUNBIGKXSKNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO/c1-3-9(2)10(12)11-7-5-4-6-8-11/h3H,4-8H2,1-2H3/b9-3+", "smiles": "C/C=C(C)/C(=O)N1CCCCC1"}, {"compound_id": 3454144, "pref_name": "N2-(5-CHLORO-2-METHYLPHENYL)-N3-ISOBUTYL-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "PUSVHPWBWRFVNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN4O2/c1-10(2)9-21-18(25)16-17(23-13(5)12(4)22-16)19(26)24-15-8-14(20)7-6-11(15)3/h6-8,10H,9H2,1-5H3,(H,21,25)(H,24,26)", "smiles": "CC(C)CNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2C"}, {"compound_id": 3439328, "pref_name": "(3-(1H-BENZO[D]IMIDAZOL-2-YL)-5-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "HJFRTFAZMPXYOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN5O/c23-16-6-2-1-5-15(16)20-13-19(21-25-17-7-3-4-8-18(17)26-21)27-28(20)22(29)14-9-11-24-12-10-14/h1-12,20H,13H2,(H,25,26)", "smiles": "Clc1ccccc1C2CC(=NN2C(=O)c3ccncc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3252482, "pref_name": "4-HYDROXYBUTYL (2,4,5-TRICHLOROPHENOXY)ACETATE", "inchikey": "VXWTVROLUSKWJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13Cl3O4/c13-8-5-10(15)11(6-9(8)14)19-7-12(17)18-4-2-1-3-16/h5-6,16H,1-4,7H2", "smiles": "OCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3450492, "pref_name": "1-(10-ACETYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCIN-4-YL)-ETHANONE", "inchikey": "NQGNBGIXKKQSNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2/c1-12(22)16-7-3-5-14-9-21-11-20(18(14)16)10-15-6-4-8-17(13(2)23)19(15)21/h3-8H,9-11H2,1-2H3", "smiles": "CC(=O)c1cccc2CN3CN(Cc4cccc(C(=O)C)c34)c12"}, {"compound_id": 3233626, "pref_name": "MC-OIAA", "inchikey": "HNAQQSWIMKHJPV-USSSJJRQSA-N", "inchi": "InChI=1S/C51H66N8O13/c1-26(23-27(2)40(72-9)24-33-15-11-10-12-16-33)19-20-36-28(3)43(61)56-38(50(68)69)21-22-41(60)59(8)32(7)47(65)53-31(6)46(64)57-39(25-35-34-17-13-14-18-37(34)55-48(35)66)49(67)58-42(51(70)71)29(4)44(62)52-30(5)45(63)54-36/h10-20,23,27-31,35-36,38-40,42H,7,21-22,24-25H2,1-6,8-9H3,(H,52,62)(H,53,65)(H,54,63)(H,55,66)(H,56,61)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b20-19+,26-23+/t27-,28-,29-,30-,31+,35?,36-,38+,39-,40-,42+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC2c3ccccc3NC2=O)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3458372, "pref_name": "4-[3-(4-METHYLPHENYL)-6-(2-THIENYL)-4-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "BJAPMGJPBCZQES-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17F3N4O2S2/c1-14-2-4-15(5-3-14)22-21-19(24(25,26)27)12-20(16-10-11-34-13-16)29-23(21)31(30-22)17-6-8-18(9-7-17)35(28,32)33/h2-13H,1H3,(H2,28,32,33)", "smiles": "Cc1ccc(cc1)c2nn(c3ccc(cc3)S(=O)(=O)N)c4nc(cc(c24)C(F)(F)F)c5ccsc5"}, {"compound_id": 2128648, "pref_name": "VENLAFAXINE", "inchikey": "PNVNVHUZROJLTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3", "smiles": "COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1"}, {"compound_id": 3217345, "pref_name": "3-(DIMETHYLAMINO)-1-(2-THIENYL)-1-PROPANOL", "inchikey": "XWCNSHMHUZCRLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-4,7-8,11H,5-6H2,1-2H3", "smiles": "CN(C)CCC(O)c1cccs1"}, {"compound_id": 3453818, "pref_name": "DIETHYL 2-OXOOXAZOLIDIN-3-YLPHOSPHONATE", "inchikey": "FSICXZIOBGUAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14NO5P/c1-3-12-14(10,13-4-2)8-5-6-11-7(8)9/h3-6H2,1-2H3", "smiles": "CCOP(=O)(OCC)N1CCOC1=O"}, {"compound_id": 3430409, "pref_name": "OKARAMINE B", "inchikey": "PNJDFZNVNWQTFD-KTJJPEJQSA-N", "inchi": "InChI=1S/C33H34N4O5/c1-18-30(4,5)36-23-14-10-8-12-21(23)31(40)27(42-6)32(41)28(39)35-16-15-29(2,3)25-20(19-11-7-9-13-22(19)34-25)17-24(35)26(38)37(32)33(18,31)36/h7-18,27,34,40-41H,1-6H3/b16-15-,24-17-/t18-,27+,31+,32+,33+/m1/s1", "smiles": "CO[C@@H]1[C@@]2(O)N(C(=O)\\C\\3=C\\c4c([nH]c5ccccc45)C(C)(C)\\C=C/N3C2=O)[C@]67[C@H](C)C(C)(C)N6c8ccccc8[C@]17O"}, {"compound_id": 3429674, "pref_name": "SAFROLE", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2", "smiles": "C=CCc1ccc2OCOc2c1"}, {"compound_id": 3236533, "pref_name": "6-KETOPROSTAGLANDIN F1\u0391", "inchikey": "KFGOFTHODYBSGM-ZUNNJUQCSA-N", "inchi": "InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1", "smiles": "CCCCCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O"}, {"compound_id": 2319116, "pref_name": "PF-00562271", "inchikey": "MZDKLVOWGIOKTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)", "smiles": "CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O"}, {"compound_id": 3194667, "pref_name": "1,3-DIOXOLANE-2-PROPIONALDEHYDE", "inchikey": "XFMMMZDHPNOERJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O3/c7-3-1-2-6-8-4-5-9-6/h3,6H,1-2,4-5H2", "smiles": "O=CCCC1OCCO1"}, {"compound_id": 3213119, "pref_name": "1-(4-PHENYL-4-PIPERIDYL)PROPAN-1-ONE HYDROCHLORIDE", "inchikey": "YUIHHNJRRHSETH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO.ClH/c1-2-13(16)14(8-10-15-11-9-14)12-6-4-3-5-7-12;/h3-7,15H,2,8-11H2,1H3;1H", "smiles": "Cl.O=C(CC)C1(C=2C=CC=CC2)CCNCC1"}, {"compound_id": 3209512, "pref_name": "2-[(5-CHLORO-2,1,3-BENZOTHIADIAZOL-4-YL)AMINO]-4,5-DIHYDRO-1H-IMIDAZOL-4-OL", "inchikey": "LURMELDQBVJARZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN5OS/c10-4-1-2-5-8(15-17-14-5)7(4)13-9-11-3-6(16)12-9/h1-2,6,16H,3H2,(H2,11,12,13)", "smiles": "c1cc2c(c(c1Cl)NC1=NCC(N1)O)nsn2"}, {"compound_id": 3227388, "pref_name": "BUTANAMIDE, 2,2'-[(2,2',5,5'-TETRACHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(2,1-DIAZENEDIYL)]BIS[N-(2,4-DIMETHYLPHENYL)-3-OXO-", "inchikey": "GPWXTTPSHZOIKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H32Cl4N6O4/c1-17-7-9-29(19(3)11-17)41-35(49)33(21(5)47)45-43-31-15-25(37)23(13-27(31)39)24-14-28(40)32(16-26(24)38)44-46-34(22(6)48)36(50)42-30-10-8-18(2)12-20(30)4/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50)", "smiles": "CC(=O)C(N=Nc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(cc1Cl)N=NC(C(C)=O)C(=O)Nc1ccc(C)cc1C)C(=O)Nc1ccc(C)cc1C"}, {"compound_id": 3255250, "pref_name": "2-(2,6-DIMETHYL-5-HEPTENYL)-4-METHYL-1,3-DIOXANE", "inchikey": "IKWKPGJFLCMUKW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-11(2)6-5-7-12(3)10-14-15-9-8-13(4)16-14/h6,12-14H,5,7-10H2,1-4H3", "smiles": "O1CCC(OC1CC(C)CCC=C(C)C)C"}, {"compound_id": 3452122, "pref_name": "4-{4-[1-ACETYL-5-(2-BROMO-PHENYL)-4,5-DIHYDRO-1HPYRAZOL-3-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "RBMHOCNFQAGWIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20BrN3O3/c1-16(31)30-24(19-6-2-4-8-21(19)27)14-22(29-30)17-10-12-18(13-11-17)28-23-15-26(32)33-25-9-5-3-7-20(23)25/h2-13,15,24,28H,14H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccccc2Br)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3244900, "pref_name": "HEXAPENTYLDISTANNOXANE", "inchikey": "MNFUDUQONWPBMD-UHFFFAOYSA-N", "inchi": "InChI=1/6C5H11.O.2Sn/c6*1-3-5-4-2;;;/h6*1,3-5H2,2H3;;;/rC30H66OSn2/c1-7-13-19-25-32(26-20-14-8-2,27-21-15-9-3)31-33(28-22-16-10-4,29-23-17-11-5)30-24-18-12-6/h7-30H2,1-6H3", "smiles": "O([Sn](CCCCC)(CCCCC)CCCCC)[Sn](CCCCC)(CCCCC)CCCCC"}, {"compound_id": 3438024, "pref_name": "2-(3,5-DIMETHOXYBENZYLTHIO)-6-OXO-4-(3-(TRIFLUOROMETHYL)PHENYL)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "JQAUSQPAZYWUOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F3N3O3S/c1-29-15-6-12(7-16(9-15)30-2)11-31-20-26-18(17(10-25)19(28)27-20)13-4-3-5-14(8-13)21(22,23)24/h3-9H,11H2,1-2H3,(H,26,27,28)", "smiles": "COc1cc(CSC2=NC(=C(C#N)C(=O)N2)c3cccc(c3)C(F)(F)F)cc(OC)c1"}, {"compound_id": 3214624, "pref_name": "4-OXAZOLIDINONE, 5-[(3-ETHYL-2(3H)-BENZOXAZOLYLIDENE)ETHYLIDENE]-3-HEPTYL-2-THIOXO-", "inchikey": "MYVBWGAQWCPQTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O3S/c1-3-5-6-7-10-15-23-20(24)18(26-21(23)27)13-14-19-22(4-2)16-11-8-9-12-17(16)25-19/h8-9,11-14H,3-7,10,15H2,1-2H3/b18-13+,19-14-", "smiles": "CCCCCCCN1C(=S)O/C(=C/C=c/2oc3c(cccc3)n2CC)/C1=O"}, {"compound_id": 3217128, "pref_name": "ACETAMIDE, N-2-THIAZOLYL-", "inchikey": "WXPLRSVMGRAIGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2OS/c1-4(8)7-5-6-2-3-9-5/h2-3H,1H3,(H,6,7,8)", "smiles": "CC(=O)Nc1nccs1"}, {"compound_id": 3206595, "pref_name": "3-IODO-4-METHYLBENZOIC ACID", "inchikey": "HNJSYSWRPCCSQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7IO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)", "smiles": "COc1ccc(cc1I)C([O-])=O"}, {"compound_id": 3256807, "pref_name": "3-METHYLCYCLOHEXANOL, MIXED ISOMERS", "inchikey": "HTSABYAWKQAHBT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3", "smiles": "OC1CCCC(C)C1"}, {"compound_id": 3453829, "pref_name": "N-(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YLCARBAMOYL)-2-((2-FLUOROETHOXY)METHYL)FURAN-3-SULFONAMIDE", "inchikey": "DVFCMQLMFIXMSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16FN5O7S/c1-23-12-16-10(17-13(18-12)24-2)15-11(20)19-27(21,22)9-3-5-26-8(9)7-25-6-4-14/h3,5H,4,6-7H2,1-2H3,(H2,15,16,17,18,19,20)", "smiles": "COc1nc(NC(=O)NS(=O)(=O)c2ccoc2COCCF)nc(OC)n1"}, {"compound_id": 3241008, "pref_name": "4-(CHLOROMETHYL)-1,2-DIMETHOXY BENZENE", "inchikey": "WWHJLVMBXXXUFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6H2,1-2H3", "smiles": "COc1ccc(CCl)cc1OC"}, {"compound_id": 3445221, "pref_name": "METHYL 12-TERT-BUTYLAMINO-13-NITRO-7-OXO DEHYDRODEISOPROPYLABIETATE", "inchikey": "BBXIMORTXNQRFS-STZQEDGTSA-N", "inchi": "InChI=1S/C22H30N2O5/c1-20(2,3)23-15-11-14-13(10-16(15)24(27)28)17(25)12-18-21(14,4)8-7-9-22(18,5)19(26)29-6/h10-11,18,23H,7-9,12H2,1-6H3/t18-,21-,22-/m1/s1", "smiles": "COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC(=O)c3cc(c(NC(C)(C)C)cc23)[N+](=O)[O-]"}, {"compound_id": 3454602, "pref_name": "4-CHLORO-N-(3-ISOPROPYL-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "YAJGBUZQBYPGSK-WYMLVPIESA-N", "inchi": "InChI=1S/C12H14ClN3S/c1-8(2)11-15-12(17-16(11)3)14-10-6-4-9(13)5-7-10/h4-8H,1-3H3/b14-12+", "smiles": "CC(C)C1=N\\C(=N/c2ccc(Cl)cc2)\\SN1C"}, {"compound_id": 3196133, "pref_name": "N-[4-HYDROXY-3-(1-OXO-3-PHENYLALLYL)PHENYL]BENZENESULPHONAMIDE", "inchikey": "WAGPHWCQZLAVCA-ACCUITESSA-N", "inchi": "InChI=1/C21H17NO4S/c23-20(13-11-16-7-3-1-4-8-16)19-15-17(12-14-21(19)24)22-27(25,26)18-9-5-2-6-10-18/h1-15,22,24H", "smiles": "O=C(C=CC=1C=CC=CC1)C2=CC(=CC=C2O)NS(=O)(=O)C=3C=CC=CC3"}, {"compound_id": 3194958, "pref_name": "CHROMIUM CHLORIDE (CRCL3)", "inchikey": "QSWDMMVNRMROPK-UHFFFAOYSA-K", "inchi": "InChI=1S/3ClH.Cr/h3*1H;/q;;;+3/p-3", "smiles": "Cl[Cr](Cl)Cl"}, {"compound_id": 3200546, "pref_name": "GERANIOL", "inchikey": "GLZPCOQZEFWAFX-JXMROGBWSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+", "smiles": "CC(C)=CCCC(C)=CCO"}, {"compound_id": 3439049, "pref_name": "1-[(4-CHLORO-PHENYLCARBAMOYL)-METHYL]-3-M-TOLYLCARBAMOYLPYRIDINIUM CHLORIDE", "inchikey": "NRHLXJYHAFBBNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClN3O2.ClH/c1-15-4-2-6-19(12-15)24-21(27)16-5-3-11-25(13-16)14-20(26)23-18-9-7-17(22)8-10-18;/h2-13H,14H2,1H3,(H-,23,24,26,27);1H", "smiles": "[Cl-].Cc1cccc(NC(=O)c2ccc[n+](CC(=O)Nc3ccc(Cl)cc3)c2)c1"}, {"compound_id": 3229568, "pref_name": "2-ETHYL-N,N,3-TRIMETHYLVALERAMIDE", "inchikey": "XREQPOSOCDVJEU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21NO/c1-6-8(3)9(7-2)10(12)11(4)5/h8-9H,6-7H2,1-5H3", "smiles": "O=C(N(C)C)C(CC)C(C)CC"}, {"compound_id": 3229254, "pref_name": "2-PHENYL-3,1-BENZOXAZIN-4-ONE", "inchikey": "HTTLBYITFHMYFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO2/c16-14-11-8-4-5-9-12(11)15-13(17-14)10-6-2-1-3-7-10/h1-9H", "smiles": "C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)O2"}, {"compound_id": 3224882, "pref_name": "(1S)-TRANS-CYFLUTHRIN", "inchikey": "QQODLKZGRKWIFG-BEHPGTHXSA-N", "inchi": "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18?,20+/m0/s1", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C#N)c1ccc(c(c1)Oc1ccccc1)F"}, {"compound_id": 2124069, "pref_name": "GABAPENTIN ENACARBIL", "inchikey": "TZDUHAJSIBHXDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)", "smiles": "CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C"}, {"compound_id": 3217777, "pref_name": "4,10-BIS(ACETYLOXY)-1,7,13,19-TETRAHYDROXY-9-OXO-5,20-EPOXYTAX-11-EN-2-YL BENZOATE (19-HYDROXYBACCATIN III)", "inchikey": "SYDMVWLQJZBPIU-LSOODRMYSA-N", "inchi": "InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19?,20-,21+,23+,24?,26?,29+,30-,31?/m1/s1", "smiles": "CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C"}, {"compound_id": 3450713, "pref_name": "3,5-DI-(P-TOLYL)-6-CARBETHOXY-2-CYCLOHEXEN-1-ONE", "inchikey": "AAFCZIVLTILZBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24O3/c1-4-26-23(25)22-20(18-11-7-16(3)8-12-18)13-19(14-21(22)24)17-9-5-15(2)6-10-17/h5-12,14,20,22H,4,13H2,1-3H3", "smiles": "CCOC(=O)C1C(CC(=CC1=O)c2ccc(C)cc2)c3ccc(C)cc3"}, {"compound_id": 3446672, "pref_name": "2-{2-[1-(4-CHLOROPHENYL)ETHYLIDENE]HYDRAZINO}-4-METHYLBENZO[D]THIAZOLE", "inchikey": "YMXDGJNKJFBWHR-YBFXNURJSA-N", "inchi": "InChI=1S/C16H14ClN3S/c1-10-4-3-5-14-15(10)18-16(21-14)20-19-11(2)12-6-8-13(17)9-7-12/h3-9H,1-2H3,(H,18,20)/b19-11+", "smiles": "C\\C(=N/Nc1nc2c(C)cccc2s1)\\c3ccc(Cl)cc3"}, {"compound_id": 3227464, "pref_name": "CARBONIMIDODITHIOIC ACID, CYANO-, DIMETHYL ESTER", "inchikey": "IULFXBLVJIPESI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2S2/c1-7-4(8-2)6-3-5/h1-2H3", "smiles": "CSC(SC)=NC#N"}, {"compound_id": 3198333, "pref_name": "TERT-BUTYL L-TRYPTOPHYL-L-METHIONYL-L-A-ASPARTYL-3-PHENYL-L-ALANINAMIDOFORMATE", "inchikey": "DDROKKYSSQPXQO-UHFFFAOYSA-N", "inchi": "InChI=1/C34H44N6O8S/c1-34(2,3)48-33(47)40-26(17-21-19-36-23-13-9-8-12-22(21)23)31(45)37-24(14-15-49-4)30(44)39-27(18-28(41)42)32(46)38-25(29(35)43)16-20-10-6-5-7-11-20/h5-13,19,24-27,36H,14-18H2,1-4H3,(H2,35,43)(H,37,45)(H,38,46)(H,39,44)(H,40,47)(H,41,42)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC=1C=CC=CC1)CC(=O)O)CCSC)CC2=CNC=3C=CC=CC32"}, {"compound_id": 3439799, "pref_name": "8-(2-CHLOROBENZYLOXY)-5,6-DIHYDRO-4HBENZO[F][1,2,4]TRIAZOLO[4,3-A][1]AZEPIN", "inchikey": "WNBUHXQVGABGLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN3O/c19-16-6-2-1-4-14(16)11-23-15-8-9-17-13(10-15)5-3-7-18-21-20-12-22(17)18/h1-2,4,6,8-10,12H,3,5,7,11H2", "smiles": "Clc1ccccc1COc2ccc3c(CCCc4nncn34)c2"}, {"compound_id": 3249920, "pref_name": "2-(5-METHYLTHIAZOL-4-YL)ETHYL ACETATE", "inchikey": "HRVQAYSAODWHDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2S/c1-6-8(9-5-12-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3", "smiles": "CC(=O)OCCc1c(C)scn1"}, {"compound_id": 3429904, "pref_name": "2-(5-BROMO-2-(2-METHOXY-5-NITROBENZYLOXY)BENZYLIDENE)HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "JKNUTYSKDFLYQX-DNTJNYDQSA-N", "inchi": "InChI=1S/C16H16BrN5O4/c1-25-14-5-3-13(22(23)24)7-11(14)9-26-15-4-2-12(17)6-10(15)8-20-21-16(18)19/h2-8H,9H2,1H3,(H4,18,19,21)/b20-8+", "smiles": "COc1ccc(cc1COc2ccc(Br)cc2\\C=N\\NC(=N)N)[N+](=O)[O-]"}, {"compound_id": 3256266, "pref_name": "NONANOIC ACID, 2,2-BIS[[(1-OXONONYL)OXY]METHYL]-1,3-PROPANEDIYL ESTER", "inchikey": "IBKKMFMBXQARGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H76O8/c1-5-9-13-17-21-25-29-37(42)46-33-41(34-47-38(43)30-26-22-18-14-10-6-2,35-48-39(44)31-27-23-19-15-11-7-3)36-49-40(45)32-28-24-20-16-12-8-4/h5-36H2,1-4H3", "smiles": "CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC"}, {"compound_id": 3247063, "pref_name": "3,4-DIPHENYL-7-HYDROXYCOUMARIN", "inchikey": "AABUKWVVUWBZCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14O3/c22-16-11-12-17-18(13-16)24-21(23)20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-13,22H", "smiles": "c1ccc(cc1)c1c2ccc(cc2oc(=O)c1c1ccccc1)O"}, {"compound_id": 3459813, "pref_name": "6-(4-METHOXYPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "VUMDRLSDZDMYQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O3S/c1-23-14-8-4-12(5-9-14)16-10-15(18-17(24)19-16)11-2-6-13(7-3-11)20(21)22/h2-9,16H,10H2,1H3,(H,19,24)", "smiles": "COc1ccc(cc1)C2CC(=NC(=S)N2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3430619, "pref_name": "4-PHENYLAMINO-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID ", "inchikey": "QZAIIKBTEXEDCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4O2/c24-19(25)16-11-20-18-15(17(16)22-13-7-3-1-4-8-13)12-21-23(18)14-9-5-2-6-10-14/h1-12H,(H,20,22)(H,24,25)", "smiles": "OC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4ccccc4"}, {"compound_id": 3457397, "pref_name": "(Z)-4-(2-(1,3,4-THIADIAZOL-2-YL)HYDRAZONO)-3-METHYL-1-PHENYL-1H-PYRAZOL-5(4H)-ONE", "inchikey": "WBHVCFQRTRHAOM-UVTDQMKNSA-N", "inchi": "InChI=1S/C12H10N6OS/c1-8-10(14-16-12-15-13-7-20-12)11(19)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16)/b14-10-", "smiles": "CC1=NN(C(=O)/C/1=N\\Nc2nncs2)c3ccccc3"}, {"compound_id": 3232627, "pref_name": "2,2'-OXYBIS[5,5-BIS(BROMOMETHYL)-1,3,2-DIOXAPHOSPHORINANE] 2,2'-DIOXIDE", "inchikey": "XKBRXFJIWDVQBE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16Br4O7P2/c11-1-9(2-12)5-17-22(15,18-6-9)21-23(16)19-7-10(3-13,4-14)8-20-23/h1-8H2", "smiles": "O=P1(OCC(CBr)(CBr)CO1)OP2(=O)OCC(CBr)(CBr)CO2"}, {"compound_id": 3460809, "pref_name": "4-CARBOXY-2-(4-CHLOROPHENYL)-1-(2-PHENYL-2-(4-PHENYLTHIAZOL-2(5H)-YLIDENE)HYDRAZONO)ETHYLQUINOLINIUMIODIDE", "inchikey": "OZYNBIYNOLJHRR-TVJHDBQISA-N", "inchi": "InChI=1S/C33H23ClN4O2S.HI/c34-25-17-15-24(16-18-25)31-19-27(32(39)40)26-13-7-8-14-30(26)38(31)20-28(22-9-3-1-4-10-22)36-37-33-35-29(21-41-33)23-11-5-2-6-12-23;/h1-19H,20-21H2;1H/b36-28-,37-33-;", "smiles": "[I-].OC(=O)c1cc(c2ccc(Cl)cc2)[n+](C\\C(=N\\N=C\\3/SCC(=N3)c4ccccc4)\\c5ccccc5)c6ccccc16"}, {"compound_id": 3213842, "pref_name": "5-NITRO-2-FUROIC ACID", "inchikey": "IODMEDPPCXSFLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)", "smiles": "OC(=O)c1ccc(o1)[N+](=O)[O-]"}, {"compound_id": 3235544, "pref_name": "1,1,2,2-TETRAFLUORO-2-(PENTAFLUOROETHOXY)ETHANE-1-SULFONYL FLUORIDE", "inchikey": "IRSPIQIRIUYUGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F10O3S/c5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16", "smiles": "FC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(F)(=O)=O"}, {"compound_id": 3206798, "pref_name": "ETHYL 3-THIENYLACETATE", "inchikey": "FZBNQIWPYCUPAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2S/c1-2-10-8(9)5-7-3-4-11-6-7/h3-4,6H,2,5H2,1H3", "smiles": "CCOC(=O)Cc1cscc1"}, {"compound_id": 3426860, "pref_name": "4-[4-(4-CYANOPHENYL)-1,4-DIAZEPAN-1-YL]BENZONITRILE ", "inchikey": "BQCZCFULEDZERN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4/c20-14-16-2-6-18(7-3-16)22-10-1-11-23(13-12-22)19-8-4-17(15-21)5-9-19/h2-9H,1,10-13H2", "smiles": "N#Cc1ccc(cc1)N2CCCN(CC2)c3ccc(cc3)C#N"}, {"compound_id": 3231875, "pref_name": "EPOXYPROPIONIC ACID", "inchikey": "OTGHWLKHGCENJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O3/c4-3(5)2-1-6-2/h2H,1H2,(H,4,5)", "smiles": "OC(=O)C1CO1"}, {"compound_id": 3217291, "pref_name": "BENZYL (S)-[5-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]-6-[(2,5-DIOXO-1-PYRROLIDINYL)OXY]-6-OXOHEXYL]CARBAMATE", "inchikey": "YWLICOCXPNQJPC-KRWDZBQOSA-N", "inchi": "InChI=1/C23H31N3O8/c1-23(2,3)33-22(31)25-17(20(29)34-26-18(27)12-13-19(26)28)11-7-8-14-24-21(30)32-15-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,24,30)(H,25,31)", "smiles": "O=C(OCC=1C=CC=CC1)NCCCCC(NC(=O)OC(C)(C)C)C(=O)ON2C(=O)CCC2=O"}, {"compound_id": 3459207, "pref_name": "3A,4,9,9A-TETRAHYDRO-2-[(1-PIPERADIN)-METHYL]-4,9[1',2']-BENZENO-1H-BENZ-[F]-ISOINDOLE-1,3-(2H)-DIONE", "inchikey": "AZNTUSCWIJJAIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O2/c27-23-21-19-15-5-1-2-6-16(15)20(18-8-4-3-7-17(18)19)22(21)24(28)26(23)13-14-9-11-25-12-10-14/h1-8,14,19-22,25H,9-13H2", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1CC6CCNCC6"}, {"compound_id": 3451658, "pref_name": "5-BENZOYL-4,6-DIPHENYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "KOBQZTXEIHUDQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O2/c26-22(18-14-8-3-9-15-18)19-20(16-10-4-1-5-11-16)24-23(27)25-21(19)17-12-6-2-7-13-17/h1-15,20H,(H2,24,25,27)", "smiles": "O=C(C1=C(NC(=O)NC1c2ccccc2)c3ccccc3)c4ccccc4"}, {"compound_id": 3252204, "pref_name": "(+-)-BENZEDRINE", "inchikey": "ULSVUMSMOJGCNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N2O5/c1-5-30(6-2)19-10-13-22-25(16-19)36-26-17-20(31(7-3)8-4)11-14-23(26)27(22)21-12-9-18(28(32)33)15-24(21)29(34)35/h9-17H,5-8H2,1-4H3,(H,32,33)(H,34,35)/q+1", "smiles": "[Na+].[Na+].[Cl-].CCN(CC)c1ccc2c(c1)[o+]c3cc(ccc3c2c4ccc(cc4C([O-])=O)C([O-])=O)N(CC)CC;[Na+].CCN(CC)c1ccc2c(c1)[o+]c3cc(ccc3c2c4ccc(cc4C([O-])=O)C([O-])=O)N(CC)CC"}, {"compound_id": 3449593, "pref_name": "1-METHYL-4-(1-PHENYLETHYLCARBAMOYL)-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "GURIJVBWLNBVBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O4S/c1-10(11-7-5-4-6-8-11)15-13(18)12-9-17(2)16-14(12)21-22(3,19)20/h4-10H,1-3H3,(H,15,18)", "smiles": "CC(NC(=O)c1cn(C)nc1OS(=O)(=O)C)c2ccccc2"}, {"compound_id": 3223490, "pref_name": "HEXARELIN", "inchikey": "RVWNMGKSNGWLOL-RJVQSILISA-N", "inchi": "InChI=1S/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/t28-,35-,38-,39?,40-,41+/m0/s1", "smiles": "C[C@H](NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)[C@@H](N)Cc3[nH]cnc3)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NC(Cc6ccccc6)C(=O)N[C@@H](CCCCN)C(N)=O"}, {"compound_id": 3218006, "pref_name": "FURAN, 2,2,3,3,4,5,5-HEPTAFLUOROTETRAHYDRO-4-(NONAFLUOROBUTYL)-", "inchikey": "HTEFXPIJEVDPEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F16O/c9-1(3(12,13)8(23,24)25-7(1,21)22)2(10,11)4(14,15)5(16,17)6(18,19)20", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C1(F)F"}, {"compound_id": 2320277, "pref_name": "SODIUM PHOSPHATE P 32", "inchikey": "BNIILDVGGAEEIG-JCIGTKTHSA-L", "inchi": "InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2/i;;5+1", "smiles": "O=[32P]([O-])([O-])O.[Na+].[Na+]"}, {"compound_id": 3456250, "pref_name": "6-TERT-BUTYL-2-(3-METHYLUREIDO)-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "DHBZEIWPDQGTLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O4/c1-16(2,3)8-5-6-10-9(7-8)12(20)11(13(17)21)14(23-10)19-15(22)18-4/h5-7H,1-4H3,(H2,17,21)(H2,18,19,22)", "smiles": "CNC(=O)NC1=C(C(=O)N)C(=O)c2cc(ccc2O1)C(C)(C)C"}, {"compound_id": 3232960, "pref_name": "5-ACETYLDIHYDRO-2-HYDROXY-2,5-DIMETHYLFURAN-3(2H)-ONE", "inchikey": "TUYBNEBXRHKEKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O4/c1-5(9)7(2)4-6(10)8(3,11)12-7/h11H,4H2,1-3H3", "smiles": "O=C(C)C1(OC(O)(C(=O)C1)C)C"}, {"compound_id": 3240559, "pref_name": "(1\u00df,2A,4A)-P-MENTH-2-YL HEXANOATE", "inchikey": "VDXDHXCHHMIDPX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O2/c1-5-6-7-8-16(17)18-15-11-13(4)9-10-14(15)12(2)3/h12-15H,5-11H2,1-4H3", "smiles": "O=C(OC1CC(C)CCC1C(C)C)CCCCC"}, {"compound_id": 3437782, "pref_name": "2-(4-NITROPHENYLIMINO)-5-(3-NITROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "AIRIIEQWCMFEQK-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H10N4O5S/c21-15-14(9-10-2-1-3-13(8-10)20(24)25)26-16(18-15)17-11-4-6-12(7-5-11)19(22)23/h1-9H,(H,17,18,21)/b14-9-", "smiles": "[O-][N+](=O)c1ccc(cc1)\\N=C\\2/NC(=O)\\C(=C\\c3cccc(c3)[N+](=O)[O-])\\S2"}, {"compound_id": 3430997, "pref_name": "METHYLANGOLENSATE", "inchikey": "YNMYHRYTRCKSMI-SQHTYAHXSA-N", "inchi": "InChI=1S/C27H34O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-18,20,23H,1,7,9,11-13H2,2-6H3/t17-,18-,20-,23-,25-,26+,27-/m0/s1", "smiles": "COC(=O)C[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@]34CC(=O)O[C@@H](c5cocc5)[C@]3(C)CC[C@@H](C4=C)[C@]12C"}, {"compound_id": 3220480, "pref_name": "ISOBUTYLCYCLOPENTANE", "inchikey": "DPUYDFJBHDYVQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18/c1-8(2)7-9-5-3-4-6-9/h8-9H,3-7H2,1-2H3", "smiles": "CC(C)CC1CCCC1"}, {"compound_id": 2321984, "pref_name": "AZD-1208", "inchikey": "MCUJKPPARUPFJM-LDADJPATSA-N", "inchi": "InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12+", "smiles": "NC1CCCN(c2c(/C=C3/SC(=O)NC3=O)cccc2-c2ccccc2)C1"}, {"compound_id": 3227708, "pref_name": "4-DECYLANILINE", "inchikey": "WGENWPANMZLPIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27N/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(17)14-12-15/h11-14H,2-10,17H2,1H3", "smiles": "CCCCCCCCCCc1ccc(N)cc1"}, {"compound_id": 3460119, "pref_name": "N-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHYL)ANILINE", "inchikey": "LZLPNIFYGFTXPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O2/c1-10-14-9-12(16(17)18)15(10)8-7-13-11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CCNc2ccccc2"}, {"compound_id": 3445391, "pref_name": "4-(4-(DIMETHYLAMINO)PHENYL)-N-(4-METHOXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "KVWCBSLSDZUOTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O2S/c1-13-18(20(26)23-15-7-11-17(27-4)12-8-15)19(24-21(28)22-13)14-5-9-16(10-6-14)25(2)3/h5-12,19H,1-4H3,(H,23,26)(H2,22,24,28)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c3ccc(cc3)N(C)C)cc1"}, {"compound_id": 3260410, "pref_name": "5-HYDROXY-KR-33028", "inchikey": "WMUOGLNRYQAYQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N4O2S/c12-4-6-5-3-9(10(17)15-11(13)14)18-8(5)2-1-7(6)16/h1-3,16H,(H4,13,14,15,17)", "smiles": "c1cc2c(cc(C(=O)NC(=N)N)s2)c(C#N)c1O"}, {"compound_id": 3233530, "pref_name": "ERUCIN", "inchikey": "IHQDGXUYTSZGOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3", "smiles": "CSCCCCN=C=S"}, {"compound_id": 3205263, "pref_name": "A-BENZYL-5,6-DIHYDRO-2H-PYRAN-3-METHANOL", "inchikey": "RQCMEGSOOZSUIE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O2/c14-13(12-7-4-8-15-10-12)9-11-5-2-1-3-6-11/h1-3,5-7,13-14H,4,8-10H2", "smiles": "OC(C1=CCCOC1)CC=2C=CC=CC2"}, {"compound_id": 3252985, "pref_name": "(ISOPROPYLIDENE)BIS[(2-BROMO-P-PHENYLENE)OXYETHYLENE] BIS(2-BROMOBUTYRATE)", "inchikey": "HVTJJNHYAOBRBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32Br4O6/c1-5-19(28)25(32)36-13-11-34-23-9-7-17(15-21(23)30)27(3,4)18-8-10-24(22(31)16-18)35-12-14-37-26(33)20(29)6-2/h7-10,15-16,19-20H,5-6,11-14H2,1-4H3", "smiles": "CCC(Br)C(=O)OCCOc1ccc(cc1Br)C(C)(C)c2ccc(OCCOC(=O)C(Br)CC)c(Br)c2"}, {"compound_id": 3225496, "pref_name": "1,4-DITHIANE", "inchikey": "LOZWAPSEEHRYPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2", "smiles": "C1CSCCS1"}, {"compound_id": 3203850, "pref_name": "TRIFORINE", "inchikey": "RROQIUMZODEXOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)", "smiles": "ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl"}, {"compound_id": 3233243, "pref_name": "GUANIDINE, N,N',N''-TRIPHENYL-", "inchikey": "FUPAJKKAHDLPAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H,(H2,20,21,22)", "smiles": "N(C(=Nc1ccccc1)Nc1ccccc1)c1ccccc1"}, {"compound_id": 3198802, "pref_name": "4H,4H-PERFLUORO-6,6-DIMETHYLHEPTANE-3,5-DIONE", "inchikey": "FTTQCEGWFGHNDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11F5O2/c1-7(2,3)5(15)4-6(16)8(10,11)9(12,13)14/h4H2,1-3H3", "smiles": "CC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)F"}, {"compound_id": 2324333, "pref_name": "MERESTINIB", "inchikey": "QHADVLVFMKEIIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)", "smiles": "Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1"}, {"compound_id": 3440075, "pref_name": "5-BENZOYL-6-METHYL-4-(2-NITROPHENYL)-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "UIFVWQDHJJJUTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O4/c1-11-15(17(22)12-7-3-2-4-8-12)16(20-18(23)19-11)13-9-5-6-10-14(13)21(24)25/h2-10,16H,1H3,(H2,19,20,23)", "smiles": "CC1=C(C(NC(=O)N1)c2ccccc2[N+](=O)[O-])C(=O)c3ccccc3"}, {"compound_id": 3429416, "pref_name": "2-(2-(1-(PYRIDIN-2-YL)BUTYLIDENE)HYDRAZINYL)BENZO[D]OXAZOLE ", "inchikey": "VYXWRICCLUWAEQ-CPNJWEJPSA-N", "inchi": "InChI=1S/C16H16N4O/c1-2-7-13(12-8-5-6-11-17-12)19-20-16-18-14-9-3-4-10-15(14)21-16/h3-6,8-11H,2,7H2,1H3,(H,18,20)/b19-13+", "smiles": "CCC\\C(=N/Nc1oc2ccccc2n1)\\c3ccccn3"}, {"compound_id": 3250221, "pref_name": "[1-METHYL-2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL] HYDROGEN MALEATE", "inchikey": "AJTKERXLPGIENO-PLNGDYQASA-N", "inchi": "InChI=1/C11H14O6/c1-7(2)11(15)16-6-8(3)17-10(14)5-4-9(12)13/h4-5,8H,1,6H2,2-3H3,(H,12,13)", "smiles": "O=C(O)C=CC(=O)OC(C)COC(=O)C(=C)C"}, {"compound_id": 3219709, "pref_name": "ETH 227", "inchikey": "PMECOBBGCPFYPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H71N3O6/c1-8-12-15-18-21-24-37(5)33(40)27-43-30-36(11-4,31-44-28-34(41)38(6)25-22-19-16-13-9-2)32-45-29-35(42)39(7)26-23-20-17-14-10-3/h8-32H2,1-7H3", "smiles": "CCCCCCCN(C)C(=O)COCC(CC)(COCC(=O)N(C)CCCCCCC)COCC(=O)N(C)CCCCCCC"}, {"compound_id": 3459114, "pref_name": "1-(2,4-DIHYDROXYPHENYL)-3-(3-FLUORO-4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "GXTYEBAPAVBLBJ-QHHAFSJGSA-N", "inchi": "InChI=1S/C16H13FO4/c1-21-16-7-3-10(8-13(16)17)2-6-14(19)12-5-4-11(18)9-15(12)20/h2-9,18,20H,1H3/b6-2+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(O)cc2O)cc1F"}, {"compound_id": 3200273, "pref_name": "2-PIPERAZINYLPYRIMIDINE DIHYDROCHLORIDE", "inchikey": "ZNZGJSLHXOMREP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12N4.2ClH/c1-2-10-8(11-3-1)12-6-4-9-5-7-12;;/h1-3,9H,4-7H2;2*1H", "smiles": "Cl.Cl.C1CN(CCN1)c2ncccn2"}, {"compound_id": 3240584, "pref_name": "THIOPHENE-2-ETHYLAMINE", "inchikey": "HVLUYXIJZLDNIS-UHFFFAOYSA-O", "inchi": "InChI=1S/C6H9NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3-4,7H2/p+1", "smiles": "[NH3+]CCc1cccs1"}, {"compound_id": 3428400, "pref_name": "(Z)-4-((2-BUTYL-5-((3-BUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOIC ACID ", "inchikey": "AUXPIJYABCNQJF-UYRXBGFRSA-N", "inchi": "InChI=1S/C23H28N4O4/c1-3-5-7-20-24-14-18(13-19-21(28)25-23(31)26(19)12-6-4-2)27(20)15-16-8-10-17(11-9-16)22(29)30/h8-11,13-14H,3-7,12,15H2,1-2H3,(H,29,30)(H,25,28,31)/b19-13-", "smiles": "CCCCN1C(=O)NC(=O)/C/1=C/c2cnc(CCCC)n2Cc3ccc(cc3)C(=O)O"}, {"compound_id": 3435681, "pref_name": "7-CHLORO-4-HEXYL-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE", "inchikey": "KPJGGUJYXQEGRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClNOS/c1-2-3-4-5-8-16-12-7-6-11(15)9-13(12)18-10-14(16)17/h6-7,9H,2-5,8,10H2,1H3", "smiles": "CCCCCCN1C(=O)CSc2cc(Cl)ccc12"}, {"compound_id": 3222288, "pref_name": "BENZO(E)PYRENE", "inchikey": "TXVHTIQJNYSSKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H", "smiles": "c1ccc2c(c1)c1cccc3ccc4cccc2c4c13"}, {"compound_id": 3248850, "pref_name": "NONYL ACETATE", "inchikey": "GJQIMXVRFNLMTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3", "smiles": "CCCCCCCCCOC(C)=O"}, {"compound_id": 3255699, "pref_name": "4,5-DIHYDRO-5-OXO-4-[[4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "ZDISUHHECSVSMD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N4O12S3/c23-17-15(16(18(24)25)21-22(17)12-3-7-14(8-4-12)36(28,29)30)20-19-11-1-5-13(6-2-11)35(26,27)10-9-34-37(31,32)33/h1-8,15H,9-10H2,(H,24,25)(H,28,29,30)(H,31,32,33)", "smiles": "O=C(O)C1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)CCOS(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)O"}, {"compound_id": 3458454, "pref_name": "(2S)-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)BENZYL]-2-OXOETHYL}-3-PHENYL-2-[(PHENYLACETYL)AMINO]PROPANAMIDE", "inchikey": "FEPBQYWCGUBNAU-JWDFLIAJSA-N", "inchi": "InChI=1S/C29H30N4O6S/c30-28(36)23(15-21-11-13-22(14-12-21)25-18-27(35)33-40(25,38)39)32-29(37)24(16-19-7-3-1-4-8-19)31-26(34)17-20-9-5-2-6-10-20/h1-14,23-25H,15-18H2,(H2,30,36)(H,31,34)(H,32,37)(H,33,35)/t23-,24-,25?/m0/s1", "smiles": "NC(=O)[C@H](Cc1ccc(cc1)C2CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccccc4"}, {"compound_id": 3440726, "pref_name": "2-ACETYL-(1ALPHA,6ALPHA,2BETA,5BETA)-12-OXATRICYCLO-[4.4.1.12,5]-DODEC-3-EN-11-ONE", "inchikey": "LPQFPKWZFUTGHY-MPPDQPJWSA-N", "inchi": "InChI=1S/C13H16O3/c1-8(14)13-7-6-11(16-13)9-4-2-3-5-10(13)12(9)15/h6-7,9-11H,2-5H2,1H3/t9-,10+,11+,13-/m1/s1", "smiles": "CC(=O)[C@]12O[C@@H](C=C1)[C@H]3CCCC[C@H]2C3=O"}, {"compound_id": 3216797, "pref_name": "VERRUCAROL", "inchikey": "ZSRVBNXAPSQDFY-CXOCQXMISA-N", "inchi": "InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11-,12-,13?,14-,15?/m1/s1", "smiles": "CC1=CC2C(CC1)(C3(C(CC(C34CO4)O2)O)C)CO"}, {"compound_id": 3448001, "pref_name": "2,2-DICHLORO-N-(2-(5-CHLOROTHIOPHEN-3-YL)ETHYL)-1-PROPYLCYCLOPROPANECARBOXAMIDE", "inchikey": "VXOGEOLUFFLKJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl3NOS/c1-2-4-12(8-13(12,15)16)11(18)17-5-3-9-6-10(14)19-7-9/h6-7H,2-5,8H2,1H3,(H,17,18)", "smiles": "CCCC1(CC1(Cl)Cl)C(=O)NCCc2csc(Cl)c2"}, {"compound_id": 3430614, "pref_name": "4-(4'-BROMOPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID", "inchikey": "ARUYDBNEDCSFGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13BrN4O2/c20-12-6-8-13(9-7-12)23-17-15-11-22-24(14-4-2-1-3-5-14)18(15)21-10-16(17)19(25)26/h1-11H,(H,21,23)(H,25,26)", "smiles": "OC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4ccc(Br)cc4"}, {"compound_id": 3435471, "pref_name": "ETHYL 2-(7-(5,6-DICHLORO-1,3-DIOXOISOINDOLIN-2-YL)-6-FLUORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)ACETATE", "inchikey": "JKKQIIANERHWRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13Cl2FN2O6/c1-2-30-18(27)7-24-15-5-13(23)14(6-16(15)31-8-17(24)26)25-19(28)9-3-11(21)12(22)4-10(9)20(25)29/h3-6H,2,7-8H2,1H3", "smiles": "CCOC(=O)CN1C(=O)COc2cc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c(F)cc12"}, {"compound_id": 3214511, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(7-HYDROXY-4-OXO-2-PHENYLCHROMEN-3-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ZRKSFDOQNORFAF-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O10/c22-10-6-7-11-12(8-10)29-17(9-4-2-1-3-5-9)18(13(11)23)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1ccc(cc1)c1c(c(=O)c2ccc(cc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3248239, "pref_name": "1,4-DIMETHYLPIPERAZINE", "inchikey": "RXYPXQSKLGGKOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2/c1-7-3-5-8(2)6-4-7/h3-6H2,1-2H3", "smiles": "CN1CCN(C)CC1"}, {"compound_id": 3194896, "pref_name": "PIRENOXINE", "inchikey": "OKPNYGAWTYOBFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22)", "smiles": "OC(=O)c1cc(=O)c2c3nc4ccccc4oc3cc(=O)c2[nH]1"}, {"compound_id": 3194876, "pref_name": "5-(BROMOACETYL)-2-(PHENYLMETHOXY)BENZAMIDE", "inchikey": "LUQQESVFZAPODX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14BrNO3/c17-9-14(19)12-6-7-15(13(8-12)16(18)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,18,20)", "smiles": "O=C(N)C1=CC(=CC=C1OCC=2C=CC=CC2)C(=O)CBr"}, {"compound_id": 3261803, "pref_name": "2,2'-THIOBIS(4-CHLORO-6-ISOPROPYL-M-CRESOL)", "inchikey": "AALDANJLYWODLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24Cl2O2S/c1-9(2)13-7-15(21)11(5)19(17(13)23)25-20-12(6)16(22)8-14(10(3)4)18(20)24/h7-10,23-24H,1-6H3", "smiles": "CC(C)c1cc(Cl)c(C)c(Sc2c(C)c(Cl)cc(C(C)C)c2O)c1O"}, {"compound_id": 3454443, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-1-CYANOCYCLOPENTANECARBOXAMIDE", "inchikey": "ZZVOGZJSDLKEBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN2O/c1-11(12-4-6-13(16)7-5-12)18-14(19)15(10-17)8-2-3-9-15/h4-7,11H,2-3,8-9H2,1H3,(H,18,19)", "smiles": "CC(NC(=O)C1(CCCC1)C#N)c2ccc(Cl)cc2"}, {"compound_id": 3212269, "pref_name": "5-AMINO-2-CHLOROBENZENESULPHONAMIDE", "inchikey": "FDDSVQLOFIBCDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2O2S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H2,9,10,11)", "smiles": "Nc1ccc(Cl)c(c1)S(=O)(=O)N"}, {"compound_id": 3205925, "pref_name": "1,2,4,6,8,9-HEXACHLORODIBENZOFURAN", "inchikey": "FGZCXIPKUCJGHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-3-1-5(15)11-7(9(3)17)8-10(18)4(14)2-6(16)12(8)19-11/h1-2H", "smiles": "ClC1=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1"}, {"compound_id": 3205835, "pref_name": "2'-CHLORO-6'-(DIMETHYLAMINO)-3'-METHYLSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "HJHGXGDBGOPUTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H18ClNO3/c1-13-10-20-18(12-19(13)24)23(16-7-5-4-6-15(16)22(26)28-23)17-9-8-14(25(2)3)11-21(17)27-20/h4-12H,1-3H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC(=C(Cl)C=C42)C)N(C)C)C=5C=CC=CC15"}, {"compound_id": 3210011, "pref_name": "3H-1,2,4-TRIAZOLE-3-THIONE, 4,5-DIHYDRO-", "inchikey": "CAEQSGPURHVZNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/h1H2,(H,3,6)", "smiles": "S=C1NCN=N1"}, {"compound_id": 3228696, "pref_name": "[2-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL](2-HYDROXYPROPYL)DIMETHYLAMMONIUM SULPHATE", "inchikey": "UUCHDBLMLHGFNC-UHFFFAOYSA-L", "inchi": "InChI=1/2C21H29ClN5O3.H2O4S/c2*1-5-25(12-13-27(3,4)15-16(2)28)18-8-6-17(7-9-18)23-24-21-11-10-19(26(29)30)14-20(21)22;1-5(2,3)4/h2*6-11,14,16,28H,5,12-13,15H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "Clc2cc(ccc2N=Nc1ccc(cc1)N(CC)CC[N+](C)(C)CC(C)O)[N+]([O-])=O.[O-]S([O-])(=O)=O.CC(O)C[N+](C)(C)CCN(CC)c1ccc(cc1)N=Nc2ccc(cc2Cl)[N+]([O-])=O"}, {"compound_id": 3210350, "pref_name": "NANDROLONE CYCLOHEXYLPROPIONATE", "inchikey": "TXLCJMHILCSZJG-QNTYDACNSA-N", "inchi": "InChI=1S/C27H40O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h17-18,21-25H,2-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCCC1"}, {"compound_id": 3206311, "pref_name": "ORIENTIPARCIN", "inchikey": "BURNGCVAUVZERJ-MNIPIRDOSA-N", "inchi": "InChI=1S/C73H89ClN10O26/c1-27(2)16-39(78-7)64(95)83-54-56(90)30-8-12-35(13-9-30)105-44-19-33-20-45(60(44)110-71-61(58(92)57(91)46(26-85)107-71)109-49-25-73(6,77)63(94)29(4)104-49)106-43-15-11-32(18-38(43)74)59(108-48-24-72(5,76)62(93)28(3)103-48)55-69(100)82-53(70(101)102)37-21-34(86)22-42(88)50(37)36-17-31(10-14-41(36)87)51(66(97)84-55)81-67(98)52(33)80-65(96)40(23-47(75)89)79-68(54)99/h8-15,17-22,27-29,39-40,46,48-49,51-59,61-63,71,78,85-88,90-94H,16,23-26,76-77H2,1-7H3,(H2,75,89)(H,79,99)(H,80,96)(H,81,98)(H,82,100)(H,83,95)(H,84,97)(H,101,102)/t28-,29-,39+,40-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63+,71-,72-,73-/m0/s1", "smiles": "CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]6C[C@](C)(N)[C@@H](O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@H](NC7=O)C(O)=O)c3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O[C@H]%11C[C@](C)(N)[C@H](O)[C@H](C)O%11)cc2"}, {"compound_id": 3234037, "pref_name": "TERBUTYLAZIN  SYN 545666", "inchikey": "SKWILWLBILDCEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N4O2/c1-8(2,3)11-5-9-6(13)12(4)7(14)10-5/h1-4H3,(H2,9,10,11,13,14)", "smiles": "CC(C)(C)Nc1[nH]c(=O)n(c(=O)n1)C"}, {"compound_id": 3242914, "pref_name": "DISODIUM 1-(3-AMINOPHENYL)-4-[[2-METHOXY-4-[(3-SULPHONATOPHENYL)AZO]PHENYL]AZO]-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "VPCIVFYZUSQJPY-UHFFFAOYSA-L", "inchi": "InChI=1/C23H19N7O6S.2Na/c1-36-21-12-16(26-25-15-5-3-7-18(11-15)37(33,34)35)8-9-19(21)27-28-20-13-30(29-22(20)23(31)32)17-6-2-4-14(24)10-17;;/h2-13H,24H2,1H3,(H,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=NN(C=C1N=NC2=CC=C(N=NC3=CC=CC(=C3)S(=O)(=O)[O-])C=C2OC)C=4C=CC=C(N)C4"}, {"compound_id": 3235452, "pref_name": "1H,4H,5H,8H-2,3A,4A,6,7A,8A-HEXAAZACYCLOPENTA[DEF]FLUORENE-4,8-DIONE, HEXAHYDRO-2,6-BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDINYL)-", "inchikey": "KZURVTKPVNKEKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H46N8O2/c1-23(2)9-17(10-24(3,4)27-23)29-13-31-19-20-33(21(31)35)15-30(16-34(20)22(36)32(19)14-29)18-11-25(5,6)28-26(7,8)12-18/h17-20,27-28H,9-16H2,1-8H3", "smiles": "CC1(C)CC(CC(C)(C)N1)N1CN2C3C4N(CN(CN4C(=O)N3C1)C1CC(C)(C)NC(C)(C)C1)C2=O"}, {"compound_id": 3441733, "pref_name": "2-(4-CHLORO-3-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)PHENYL)-4,5,6,7-TETRAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "FEMFDPURVWNWNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClF2N4O3/c1-9-22-25(18(28)23(9)17(20)21)14-8-10(6-7-13(14)19)24-15(26)11-4-2-3-5-12(11)16(24)27/h6-8,17H,2-5H2,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(ccc2Cl)N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3234407, "pref_name": "1-AMINO-9,10-DIHYDRO-4-((4-((2-HYDROXYETHYL)SULPHONYL)PHENYL)AMINO)-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "FDTPKQJEJXREHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O8S2/c23-20-17(34(30,31)32)11-16(24-12-5-7-13(8-6-12)33(28,29)10-9-25)18-19(20)22(27)15-4-2-1-3-14(15)21(18)26/h1-8,11,24-25H,9-10,23H2,(H,30,31,32)", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2ccc(cc2)S(=O)(=O)CCO)cc1S(=O)(=O)O"}, {"compound_id": 3253873, "pref_name": "9H-FLUOREN-9-ONE, 2-AMINO- (9CI)", "inchikey": "SJODITPGMMSNRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8/h1-7H,14H2", "smiles": "Nc1ccc2c(c1)C(=O)c1c2cccc1"}, {"compound_id": 3454935, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((2,4,5-TRICHLOROPHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "JFBLYQOBXYFICV-CJLVFECKSA-N", "inchi": "InChI=1S/C17H15Cl3N2O3/c1-21-17(23)16(22-24-2)11-6-4-3-5-10(11)9-25-15-8-13(19)12(18)7-14(15)20/h3-8H,9H2,1-2H3,(H,21,23)/b22-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(Cl)c(Cl)cc2Cl"}, {"compound_id": 3203207, "pref_name": "HALOFENATE | JNJ-39659100", "inchikey": "BJBCSGQLZQGGIQ-QGZVFWFLSA-N", "inchi": "InChI=1S/C19H17ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)/t17-/m1/s1", "smiles": "CC(=O)NCCOC(=O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1"}, {"compound_id": 3220201, "pref_name": "BENZAMIDE, N-(4-AMINO-5-CHLORO-2-METHOXYPHENYL)-", "inchikey": "VIUTVHGOAOMQHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O2/c1-19-13-8-11(16)10(15)7-12(13)17-14(18)9-5-3-2-4-6-9/h2-8H,16H2,1H3,(H,17,18)", "smiles": "COc1cc(N)c(Cl)cc1NC(=O)c1ccccc1"}, {"compound_id": 3198145, "pref_name": "CALCIUM 4-[(5-CHLORO-4-METHYL-2-SULPHONATOPHENYL)AZO]-3-HYDROXY-2-NAPHTHOATE", "inchikey": "KCAQGUXPIKJXTQ-UHFFFAOYSA-L", "inchi": "InChI=1S/C18H13ClN2O6S.Ca/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2", "smiles": "[Ca++].CC1=CC(=C(C=C1Cl)N=NC1=C(O)C(=CC2=C1C=CC=C2)C([O-])=O)S([O-])(=O)=O"}, {"compound_id": 3249833, "pref_name": "HEXAHYDRO-2'3A-DIMETHYLSPIRO[1,3-DITHIOLO[4,5-B]FURAN-2,3'(2'H)-FURAN]", "inchikey": "LGPJANFPSFABDB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2S2/c1-7-10(4-6-11-7)13-8-3-5-12-9(8,2)14-10/h7-8H,3-6H2,1-2H3", "smiles": "O1CCC2(SC3CCOC3(S2)C)C1C"}, {"compound_id": 3194732, "pref_name": "N-(2,4-DINITROPHENYL)-DL-METHIONINE", "inchikey": "DOHZIJDJOSBJFP-VIFPVBQESA-N", "inchi": "InChI=1/C11H13N3O6S/c1-21-5-4-9(11(15)16)12-8-3-2-7(13(17)18)6-10(8)14(19)20/h2-3,6,9,12H,4-5H2,1H3,(H,15,16)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCSC"}, {"compound_id": 3199269, "pref_name": "TRISODIUM PHOSPHATE DECAHYDRATE", "inchikey": "AGXLJXZOBXXTBA-UHFFFAOYSA-K", "inchi": "InChI=1S/3Na.H3O4P.10H2O/c;;;1-5(2,3)4;;;;;;;;;;/h;;;(H3,1,2,3,4);10*1H2/q3*+1;;;;;;;;;;;/p-3", "smiles": "O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O"}, {"compound_id": 3448732, "pref_name": "2-(1,2-DITHIOLAN-4-YL)PYRIDINE OXALATE", "inchikey": "HMEBJNAFPVRBGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NS2.C2H2O4/c1-2-4-9-8(3-1)7-5-10-11-6-7;3-1(4)2(5)6/h1-4,7H,5-6H2;(H,3,4)(H,5,6)", "smiles": "OC(=O)C(=O)O.C1SSCC1c2ccccn2"}, {"compound_id": 3224438, "pref_name": "1-(3-METHOXYPHENYL)ETHANAMINE", "inchikey": "CJWGCBRQAHCVHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)8-4-3-5-9(6-8)11-2/h3-7H,10H2,1-2H3", "smiles": "COc1cccc(c1)C(C)N"}, {"compound_id": 3198384, "pref_name": "SODIUM 2-DECYLTETRADECYL SULPHATE", "inchikey": "ZMDFLAWCHZSMAU-UHFFFAOYSA-M", "inchi": "InChI=1/C24H50O4S.Na/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-28-29(25,26)27)21-19-17-15-12-10-8-6-4-2;/h24H,3-23H2,1-2H3,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OCC(CCCCCCCCCC)CCCCCCCCCCCC"}, {"compound_id": 2126931, "pref_name": "HX-1171", "inchikey": "ATMNQRRJNBCQJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3", "smiles": "CCCCCCOc1cc(C)c(O)c(C)c1C"}, {"compound_id": 3447489, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-(2,3,4-TRIFLUOROPHENYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "YXJLWXIKGKBUPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11F6N3O2/c1-27-8-11(16(28)25-13-6-5-12(19)14(20)15(13)21)17(26-27)29-10-4-2-3-9(7-10)18(22,23)24/h2-8H,1H3,(H,25,28)", "smiles": "Cn1cc(C(=O)Nc2ccc(F)c(F)c2F)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3253534, "pref_name": "FURFURYL 2-METHYLBUTYRATE", "inchikey": "FWHTZOMSKMABHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-3-8(2)10(11)13-7-9-5-4-6-12-9/h4-6,8H,3,7H2,1-2H3", "smiles": "CCC(C)C(=O)OCC1=CC=CO1"}, {"compound_id": 3252121, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(2-METHOXY-4-PROP-2-ENYLPHENOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "MQXZRKSWEMEXCG-AKFOCJAPSA-N", "inchi": "InChI=1S/C16H20O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h3,5-7,11-14,16-19H,1,4H2,2H3,(H,20,21)/t11-,12-,13+,14-,16?/m0/s1", "smiles": "C=CCc1ccc(c(c1)OC)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3233553, "pref_name": "2-BENZOYLOXYBENZOIC ACID", "inchikey": "QSOVSKMNRYAVJR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10O4/c15-13(16)11-8-4-5-9-12(11)18-14(17)10-6-2-1-3-7-10/h1-9H,(H,15,16)", "smiles": "O=C(O)C=1C=CC=CC1OC(=O)C=2C=CC=CC2"}, {"compound_id": 3195425, "pref_name": "1-(2-HYDROXYETHYL)-4-PIPERIDONE", "inchikey": "UIFFSBYMUXSQNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO2/c9-6-5-8-3-1-7(10)2-4-8/h9H,1-6H2", "smiles": "OCCN1CCC(=O)CC1"}, {"compound_id": 3215808, "pref_name": "(1,1'-BIPHENYL)-4,4'-DIOL, 2-CHLORO-", "inchikey": "SDDOUBZCBHJDLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H", "smiles": "Oc1ccc(cc1)-c1ccc(O)cc1Cl"}, {"compound_id": 3431859, "pref_name": "4-CHLORO-N'-[(1E)-(5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE]BENZOHYDRAZIDE ", "inchikey": "UEQKLZSVXFALLZ-SRZZPIQSSA-N", "inchi": "InChI=1S/C18H14Cl2N4O/c1-12-16(17(20)24(23-12)15-5-3-2-4-6-15)11-21-22-18(25)13-7-9-14(19)10-8-13/h2-11H,1H3,(H,22,25)/b21-11+", "smiles": "Cc1nn(c(Cl)c1\\C=N\\NC(=O)c2ccc(Cl)cc2)c3ccccc3"}, {"compound_id": 3237314, "pref_name": "METHYL HYDROGEN 4-[(3-AMINOPHENYL)HYDROXYMETHYL]PHTHALATE", "inchikey": "SZMFFXCNDCWPND-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15NO5/c1-22-16(21)12-6-5-10(8-13(12)15(19)20)14(18)9-3-2-4-11(17)7-9/h2-8,14,18H,17H2,1H3,(H,19,20)", "smiles": "O=C(O)C1=CC(=CC=C1C(=O)OC)C(O)C=2C=CC=C(N)C2"}, {"compound_id": 3217340, "pref_name": "N-ICOSYLDOCOSYLAMINE", "inchikey": "SDGDJTPRANMWBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H87N/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3247056, "pref_name": "2-CHLORO-4-NITROBENZAMIDE", "inchikey": "GFGSZUNNBQXGMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2O3/c8-6-3-4(10(12)13)1-2-5(6)7(9)11/h1-3H,(H2,9,11)", "smiles": "NC(=O)c1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3426799, "pref_name": "(7-METHOXY-5-METHYL-6-PROPYL-IMIDAZO[1,2-A]PYRIMIDIN-2-YL)-PHENYL-METHANONE ", "inchikey": "LLSNNPXNMNFIIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2/c1-4-8-14-12(2)21-11-15(19-18(21)20-17(14)23-3)16(22)13-9-6-5-7-10-13/h5-7,9-11H,4,8H2,1-3H3", "smiles": "CCCc1c(C)n2cc(nc2nc1OC)C(=O)c3ccccc3"}, {"compound_id": 3212991, "pref_name": "PENTYL PALMITATE", "inchikey": "YGDMPMKCHSXJJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(22)23-20-18-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCC"}, {"compound_id": 2126586, "pref_name": "ENCLOMIPHENE CITRATE", "inchikey": "PYTMYKVIJXPNBD-BTKVJIOYSA-N", "inchi": "InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25+;", "smiles": "CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3202930, "pref_name": "1,3,3-TRICHLOROBUTAN-2-ONE", "inchikey": "QEDMPSNPCVGZLV-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5Cl3O/c1-4(6,7)3(8)2-5/h2H2,1H3", "smiles": "O=C(CCl)C(Cl)(Cl)C"}, {"compound_id": 3211081, "pref_name": "3,4-HEPTANEDIONE", "inchikey": "LBCCPKFTHIBIKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h3-5H2,1-2H3", "smiles": "CCCC(=O)C(=O)CC"}, {"compound_id": 3221830, "pref_name": "DIMETHYL 5-HYDROXYISOPHTHALATE", "inchikey": "DOSDTCPDBPRFHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H3", "smiles": "COC(=O)c1cc(cc(O)c1)C(=O)OC"}, {"compound_id": 3447830, "pref_name": "SALANNOBUTYROLACTONE", "inchikey": "AMLJKTUSFYPMSM-SWNQXPPOSA-N", "inchi": "InChI=1S/C34H44O10/c1-9-16(2)30(37)44-24-14-23(42-18(4)35)32(5)15-41-27-28(32)33(24,6)22(13-25(36)39-8)34(7)26-17(3)20(12-21(26)43-29(27)34)19-10-11-40-31(19)38/h9-10,20-24,27-29H,11-15H2,1-8H3/b16-9+/t20-,21-,22-,23-,24+,27-,28+,29-,32-,33+,34-/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@@]2(C)[C@H](C[C@@H](OC(=O)C)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@H](C(=C5[C@@]14C)C)C6=CCOC6=O)[C@H]23)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 2123395, "pref_name": "CEVIMELINE HYDROCHLORIDE", "inchikey": "JKJRNPOQQPBPOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NOS.ClH.H2O/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11;;/h8-9H,2-7H2,1H3;1H;1H2", "smiles": "CC1OC2(CS1)CN1CCC2CC1.Cl.O"}, {"compound_id": 3431971, "pref_name": "4-AMINO-1-HEXYLPYRIDINIUM BROMIDE ", "inchikey": "LSWPDXUFUPYICY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2.BrH/c1-2-3-4-5-8-13-9-6-11(12)7-10-13;/h6-7,9-10,12H,2-5,8H2,1H3;1H", "smiles": "Br.CCCCCCN1C=CC(=N)C=C1"}, {"compound_id": 3434291, "pref_name": "(E/Z)-13-(2-(2-CHLOROPHENOXY)PROPANOYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "FEJGCSCYJSYCGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34ClNO5/c1-19(30-22-16-11-10-15-21(22)25)24(28)31-26-20-13-8-6-4-2-3-5-7-9-17-23(27)29-18-12-14-20/h10-11,15-16,19H,2-9,12-14,17-18H2,1H3", "smiles": "CC(Oc1ccccc1Cl)C(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3223314, "pref_name": "TRANS-BIXIN", "inchikey": "RAFGELQLHMBRHD-IFNPSABLSA-N", "inchi": "InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15+", "smiles": "C/C(=CC=CC=C(/C)C=CC=C(/C)C=CC(=O)OC)/C=C/C=C(C)/C=C/C(=O)O"}, {"compound_id": 3225076, "pref_name": "PPG-15 STEARATE", "inchikey": "TVFNPSNDNZSCBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)24-20-17-19-22/h22H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCO"}, {"compound_id": 3435892, "pref_name": "N,N'-(BUTANE-1,4-DIYL)BIS(3-METHYLBENZENESULFONAMIDE)", "inchikey": "CKCNXNIIGIEBHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O4S2/c1-15-7-5-9-17(13-15)25(21,22)19-11-3-4-12-20-26(23,24)18-10-6-8-16(2)14-18/h5-10,13-14,19-20H,3-4,11-12H2,1-2H3", "smiles": "Cc1cccc(c1)S(=O)(=O)NCCCCNS(=O)(=O)c2cccc(C)c2"}, {"compound_id": 3428474, "pref_name": "5-(2-(DIMETHYLAMINO)ETHYLAMINO)-8-HYDROXY-6H-IMIDAZO[4,5,1-DE]ACRIDIN-6-ONE ", "inchikey": "QKYXFJYABODRFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O2/c1-21(2)8-7-19-13-4-5-14-17-16(13)18(24)12-9-11(23)3-6-15(12)22(17)10-20-14/h3-6,9-10,19,23H,7-8H2,1-2H3", "smiles": "CN(C)CCNc1ccc2ncn3c4ccc(O)cc4C(=O)c1c23"}, {"compound_id": 3252412, "pref_name": "1,3-BENZENEDIAMINE, 5-NITRO-", "inchikey": "DFWXYHZQNLIBLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,7-8H2", "smiles": "Nc1cc(cc(N)c1)[N+](=O)[O-]"}, {"compound_id": 3245509, "pref_name": "ETHANAMINE, 2-(2-METHOXYETHOXY)-N,N-BIS[2-(2-METHOXYETHOXY)ETHYL]-", "inchikey": "XGLVDUUYFKXKPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33NO6/c1-17-10-13-20-7-4-16(5-8-21-14-11-18-2)6-9-22-15-12-19-3/h4-15H2,1-3H3", "smiles": "COCCOCCN(CCOCCOC)CCOCCOC"}, {"compound_id": 3433551, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(Z)-KETOXIME N-O-HEPTYL ETHER", "inchikey": "KGMOVWMQGKWYLX-QCARFLBNSA-N", "inchi": "InChI=1S/C20H35NO/c1-6-7-8-9-10-16-22-21-18(3)13-14-19-17(2)12-11-15-20(19,4)5/h12-14,19H,6-11,15-16H2,1-5H3/b14-13+,21-18-", "smiles": "CCCCCCCO\\N=C(\\C)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3235030, "pref_name": "2,2',2''-[METHANETRIYLTRIS(BENZENE-4,1-DIYLOXYMETHANEDIYL)]TRIOXIRANE", "inchikey": "IGZBSJAMZHNHKE-UHFFFAOYNA-N", "inchi": "InChI=1S/C28H28O6/c1-7-22(29-13-25-16-32-25)8-2-19(1)28(20-3-9-23(10-4-20)30-14-26-17-33-26)21-5-11-24(12-6-21)31-15-27-18-34-27/h1-12,25-28H,13-18H2/t25-,26-,27-/m0/s1", "smiles": "C1(C(C3=CC=C(OCC5OC5)C=C3)C2=CC=C(OCC4OC4)C=C2)=CC=C(OCC6OC6)C=C1"}, {"compound_id": 3443546, "pref_name": "1,3-DIPHENYL-1H-PYRAZOLE-4-[N-[2-(AMINOCARBONYL)PHENYL]]CARBOXAMIDE", "inchikey": "YSSWRYXFEFKWFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N4O2/c24-22(28)18-13-7-8-14-20(18)25-23(29)19-15-27(17-11-5-2-6-12-17)26-21(19)16-9-3-1-4-10-16/h1-15H,(H2,24,28)(H,25,29)", "smiles": "NC(=O)c1ccccc1NC(=O)c2cn(nc2c3ccccc3)c4ccccc4"}, {"compound_id": 3201752, "pref_name": "NONANAMIDE, N-[2-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]-", "inchikey": "VKWZDXGYNMWHQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H39N5O/c1-2-3-4-5-6-7-8-17(23)22-16-15-21-14-13-20-12-11-19-10-9-18/h19-21H,2-16,18H2,1H3,(H,22,23)", "smiles": "CCCCCCCCC(=O)NCCNCCNCCNCCN"}, {"compound_id": 3227231, "pref_name": "8:2 FLUOROTELOMER UNSATURATED CARBOXYLIC ACID", "inchikey": "WHZXTVOEGZRRJM-UPHRSURJSA-N", "inchi": "InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)/b2-1-", "smiles": "FC(F)(C(/F)=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3449992, "pref_name": "FUNGICHROMIN", "inchikey": "AGJUUQSLGVCRQA-SWOUQTJZSA-N", "inchi": "InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33-,34-/m1/s1", "smiles": "CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)\\C(=C\\C=C\\C=C\\C=C\\C=C\\[C@H](O)[C@@H](C)OC1=O)\\C"}, {"compound_id": 3228849, "pref_name": "7-(ACETYLAMINO)-3-HYDROXY-4-[(2-HYDROXY-5-METHYL-3-NITROPHENYL)AZO]NAPHTHALENE-1-SULPHONIC ACID", "inchikey": "RHDQOKKBHSAKIH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H16N4O8S/c1-9-5-14(19(26)15(6-9)23(27)28)21-22-18-12-4-3-11(20-10(2)24)7-13(12)17(8-16(18)25)32(29,30)31/h3-8,25-26H,1-2H3,(H,20,24)(H,29,30,31)", "smiles": "O=C(NC1=CC=C2C(N=NC=3C=C(C=C(C3O)[N+](=O)[O-])C)=C(O)C=C(C2=C1)S(=O)(=O)O)C"}, {"compound_id": 3226213, "pref_name": "BUTANAL, 2-(PHENYLMETHYLENE)-", "inchikey": "BOCRJYUZWIOMOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O/c1-2-10(9-12)8-11-6-4-3-5-7-11/h3-9H,2H2,1H3/b10-8-", "smiles": "CC/C(=C/c1ccccc1)/C=O"}, {"compound_id": 3230732, "pref_name": "DIHYDRONEOPTERIN TRIPHOSPHATE", "inchikey": "FFWFMFJKXZWFIG-QBQQJPCDSA-N", "inchi": "InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4-6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,10,11,13,14,17)/t4-,5?,6+/m1/s1", "smiles": "NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N1"}, {"compound_id": 3449506, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-METHOXYPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "LPQCOSPHXPNIJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F2NO2/c1-20-11-7-5-10(6-8-11)14-9-21-16(19-14)15-12(17)3-2-4-13(15)18/h2-8,14H,9H2,1H3", "smiles": "COc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3446177, "pref_name": "2-AMINO-3-CYANO-7-(DIMETHYLAMINO)-4-(3-TRIFLUOROMETHYLPHENYL)-4H-CHROMENE", "inchikey": "GVINXTXGDDSXFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3O/c1-25(2)13-6-7-14-16(9-13)26-18(24)15(10-23)17(14)11-4-3-5-12(8-11)19(20,21)22/h3-9,17H,24H2,1-2H3", "smiles": "CN(C)c1ccc2C(C(=C(N)Oc2c1)C#N)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3251408, "pref_name": "LEUKOTRIENE B5", "inchikey": "BISQPGCQOHLHQK-RUEGXZCXSA-N", "inchi": "InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3+,8-7+,9-6+,14-10+,15-11+", "smiles": "CC/C=C/C/C=C/CC(O)/C=C/C=C/C=C/C(O)CCCC(O)=O"}, {"compound_id": 3242203, "pref_name": "THIOCHROMAN-4-ONE", "inchikey": "CVQSWZMJOGOPAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2", "smiles": "O=C1CCSc2c1cccc2"}, {"compound_id": 3226909, "pref_name": "4-(4-HYDROXYPHENOXY)-3,5-DIIODOPHENYLACETIC ACID", "inchikey": "KKJBNMLZBHFYAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10I2O4/c15-11-5-8(7-13(18)19)6-12(16)14(11)20-10-3-1-9(17)2-4-10/h1-6,17H,7H2,(H,18,19)", "smiles": "OC(=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1"}, {"compound_id": 3259598, "pref_name": "TRIPHENYL(P,P,P-TRIPHENYLPHOSPHINE IMIDATO-N)PHOSPHORUS(1+) TETRACARBONYLCOBALTATE(1-)", "inchikey": "FXCZFAOTGUCDBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1", "smiles": "[Cl-].c1ccc(cc1)[P](=[N+]=[P](c2ccccc2)(c3ccccc3)c4ccccc4)(c5ccccc5)c6ccccc6"}, {"compound_id": 3434615, "pref_name": "2-BUTYLIDENE-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-NITROHYDRAZINECARBOXIMIDAMIDE", "inchikey": "IGTJTDNFQPSKJJ-GIDUJCDVSA-N", "inchi": "InChI=1S/C11H15ClN6O2/c1-2-3-6-15-17(11(13)16-18(19)20)8-9-4-5-10(12)14-7-9/h4-7H,2-3,8H2,1H3,(H2,13,16)/b15-6+", "smiles": "CCC\\C=N\\N(Cc1ccc(Cl)nc1)\\C(=N\\[N+](=O)[O-])\\N"}, {"compound_id": 2126669, "pref_name": "EVOGLIPTIN", "inchikey": "LCDDAGSJHKEABN-MLGOLLRUSA-N", "inchi": "InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1", "smiles": "CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F"}, {"compound_id": 3259636, "pref_name": "4-[[(6-AMINOHEXYL)AMINO]CARBONYL]BENZOIC ACID", "inchikey": "AMJIYNTULNEVBG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20N2O3/c15-9-3-1-2-4-10-16-13(17)11-5-7-12(8-6-11)14(18)19/h5-8H,1-4,9-10,15H2,(H,16,17)(H,18,19)", "smiles": "O=C(O)C1=CC=C(C=C1)C(=O)NCCCCCCN"}, {"compound_id": 3253162, "pref_name": "L(+)-2-AMINOBUTYRIC ACID", "inchikey": "QWCKQJZIFLGMSD-VKHMYHEASA-N", "inchi": "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1", "smiles": "CCC(C(=O)O)N"}, {"compound_id": 3460915, "pref_name": "FH535 ", "inchikey": "AXNUEXXEQGQWPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2N2O4S/c1-8-6-10(17(18)19)3-5-12(8)16-22(20,21)13-7-9(14)2-4-11(13)15/h2-7,16H,1H3", "smiles": "Cc1cc(ccc1NS(=O)(=O)c2cc(Cl)ccc2Cl)[N+](=O)[O-]"}, {"compound_id": 3252555, "pref_name": "1,1'-DISULFANEDIYLDIAZEPAN-2-ONE", "inchikey": "LGBYJXBCVZKJBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O2S2/c15-11-7-3-1-5-9-13(11)17-18-14-10-6-2-4-8-12(14)16/h1-10H2", "smiles": "O=C1CCCCCN1SSN1CCCCCC1=O"}, {"compound_id": 3225984, "pref_name": "2-ETHYLHEXYLAMINE", "inchikey": "LTHNHFOGQMKPOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N/c1-3-5-6-8(4-2)7-9/h8H,3-7,9H2,1-2H3", "smiles": "CCCCC(CC)CN"}, {"compound_id": 3238849, "pref_name": "4,4'-DIMETHOXYTRITYL ALCOHOL", "inchikey": "XESTYUYENKNHHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3", "smiles": "COc1ccc(cc1)C(O)(c1ccccc1)c1ccc(OC)cc1"}, {"compound_id": 3454482, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((4-METHYL-2-OXO-3-PROPYL-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "VCYKUHOAIZMHKW-PXLXIMEGSA-N", "inchi": "InChI=1S/C25H26O6/c1-5-8-20-16(2)19-12-11-18(13-23(19)31-25(20)27)30-14-17-9-6-7-10-21(17)22(15-28-3)24(26)29-4/h6-7,9-13,15H,5,8,14H2,1-4H3/b22-15+", "smiles": "CCCC1=C(C)c2ccc(OCc3ccccc3\\C(=C/OC)\\C(=O)OC)cc2OC1=O"}, {"compound_id": 3193795, "pref_name": "CYCLOHEXANEBUTANOIC ACID, 2-PROPENYL ESTER", "inchikey": "SIIAEMSHVLJRHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-2-11-15-13(14)10-6-9-12-7-4-3-5-8-12/h2,12H,1,3-11H2", "smiles": "C=CCOC(=O)CCCC1CCCCC1"}, {"compound_id": 2125514, "pref_name": "TRIAMCINOLONE ACETONIDE", "inchikey": "YNDXUCZADRHECN-JNQJZLCISA-N", "inchi": "InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1"}, {"compound_id": 3247429, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[[5-(AMINOCARBONYL)-2-METHOXYPHENYL]AZO]-3-HYDROXY-N-PHENYL-", "inchikey": "ZWPGSNPNNSTONK-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20N4O4/c1-33-21-12-11-16(24(26)31)14-20(21)28-29-22-18-10-6-5-7-15(18)13-19(23(22)30)25(32)27-17-8-3-2-4-9-17/h2-14,30H,1H3,(H2,26,31)(H,27,32)", "smiles": "O=C(N)C1=CC=C(OC)C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC=4C=CC=CC4)=C1"}, {"compound_id": 3227492, "pref_name": "TRANS-4-ETHYLTETRAHYDRO-5-OXO-3-FUROIC ACID", "inchikey": "ZJVCDGMQVPAOQV-CRCLSJGQSA-N", "inchi": "InChI=1/C7H10O4/c1-2-4-5(6(8)9)3-11-7(4)10/h4-5H,2-3H2,1H3,(H,8,9)", "smiles": "O=C(O)C1COC(=O)C1CC"}, {"compound_id": 3448077, "pref_name": "5-CARBOXYBENZO[C][1,2,5]OXADIAZOLE 1-OXIDE", "inchikey": "AXRCJZJVVZUOHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O4/c10-7(11)4-1-2-6-5(3-4)8-13-9(6)12/h1-3H,(H,10,11)", "smiles": "OC(=O)c1ccc2c(c1)no[n+]2[O-]"}, {"compound_id": 3249804, "pref_name": "A'-CHLORO-A,A,A-TRIFLUORO-M-XYLENE", "inchikey": "XGASTRVQNVVYIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2", "smiles": "FC(F)(F)C=1C=CC=C(C1)CCl"}, {"compound_id": 3453036, "pref_name": "1-METHYL-3-PHENYL-3,4-DIHYDRO-1HBENZO[E][1,2,4]TRIAZEPIN-5(2H)-ONE", "inchikey": "QVDGBJNWUHOFBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O/c1-17-11-18(12-7-3-2-4-8-12)16-15(19)13-9-5-6-10-14(13)17/h2-10H,11H2,1H3,(H,16,19)", "smiles": "CN1CN(NC(=O)c2ccccc12)c3ccccc3"}, {"compound_id": 3447354, "pref_name": "22,23-DIHYDRO-7-EPI-11-METHOXYAZADIRACHTIN", "inchikey": "CIYPHHSCIMQAHH-UWQWJNDLSA-N", "inchi": "InChI=1S/C36H48O16/c1-9-16(2)25(39)50-19-13-20(49-17(3)37)33(27(40)43-6)14-47-22-23(33)32(19)15-48-35(45-8,28(41)44-7)26(32)30(4,24(22)38)36-21-12-18(31(36,5)52-36)34(42)10-11-46-29(34)51-21/h9,18-24,26,29,38,42H,10-15H2,1-8H3/b16-9+/t18-,19+,20-,21+,22-,23-,24+,26+,29+,30-,31+,32+,33+,34+,35+,36+/m1/s1", "smiles": "COC(=O)[C@@]12CO[C@H]3[C@H](O)[C@](C)([C@H]4[C@@](CO[C@]4(OC)C(=O)OC)([C@H](C[C@H]1OC(=O)C)OC(=O)\\C(=C\\C)\\C)[C@H]23)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OCC[C@]78O"}, {"compound_id": 3442138, "pref_name": "3-BROMO-N-(4-CHLORO-2-METHYL-6-NITROPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "OVVRSPRBURPODC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10BrCl2N5O3/c1-8-5-9(18)6-11(24(26)27)14(8)21-16(25)12-7-13(17)22-23(12)15-10(19)3-2-4-20-15/h2-7H,1H3,(H,21,25)", "smiles": "Cc1cc(Cl)cc(c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)[N+](=O)[O-]"}, {"compound_id": 3194490, "pref_name": "[1S-[1ALPHA,1(E),4ALPHA,6BETA]]-1-(5-HYDROXY-3-METHYL-3-PENTEN-1-YNYL)-2,2,6-TRIMETHYL-1,4-CYCLOHEXANEDIOL", "inchikey": "AJDYPKBZJGFSDZ-VXLSFFSTSA-N", "inchi": "InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,12-13,16-18H,8-10H2,1-4H3/b11-6-/t12-,13-,15+/m1/s1", "smiles": "C[C@@H]1C[C@@H](O)CC(C)(C)[C@]1(O)C#CC(C)=C/CO"}, {"compound_id": 3213197, "pref_name": "ISOOCTYL DIPHENYL PHOSPHITE", "inchikey": "YEQHNTCMAVPEKP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H27O3P/c1-18(2)12-6-5-11-17-21-24(22-19-13-7-3-8-14-19)23-20-15-9-4-10-16-20/h3-4,7-10,13-16,18H,5-6,11-12,17H2,1-2H3", "smiles": "O(C=1C=CC=CC1)P(OC=2C=CC=CC2)OCCCCCC(C)C"}, {"compound_id": 3216601, "pref_name": "CHEMBL29141", "inchikey": "AWWPNKWNJLNEKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3S/c1-11-4-7(14)5-2-3-6(13)8-9(5)16-10(15)12-8/h2-3,7,11,13-14H,4H2,1H3,(H,12,15)", "smiles": "CNCC(C1=C2C(=C(C=C1)O)NC(=O)S2)O"}, {"compound_id": 3232977, "pref_name": "1,10-PHENANTHROLINE, 5-METHYL-", "inchikey": "UJAQYOZROIFQHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2/c1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h2-8H,1H3", "smiles": "Cc1c2cccnc2c2ncccc2c1"}, {"compound_id": 3258950, "pref_name": "O-BROMONITROBENZENE", "inchikey": "ORPVVAKYSXQCJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1c(Br)cccc1"}, {"compound_id": 3232285, "pref_name": "2,3B-METHANO-3BH-CYCLOPENTA[1,3]CYCLOPROPA[1,2]BENZENE-4-METHANOL, OCTAHYDRO-7,7,8,8-TETRAMETHYL-, 4-FORMATE", "inchikey": "AMKJSSRFMFASCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-14(2)6-5-11(9-19-10-18)17-13-7-12(15(17,3)4)8-16(13,14)17/h10-13H,5-9H2,1-4H3", "smiles": "CC1(C)CCC(COC=O)C23C4CC(CC124)C3(C)C"}, {"compound_id": 3224294, "pref_name": "DIPHENYLTHIOXOSTANNANE", "inchikey": "CYXRBVIJBDYNQU-UHFFFAOYSA-N", "inchi": "InChI=1/2C6H5.S.Sn/c2*1-2-4-6-5-3-1;;/h2*1-5H;;/rC12H10SSn/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "S=[Sn](C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3438752, "pref_name": "9-(3-(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3-DIMETHYL-6,7,8,9-TETRAHYDROPYRIMIDO[1,2-F]PURINE-2,4(1H,3H)-DIONE", "inchikey": "PWDPNTLSCDFGSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30ClN7O2/c1-26-20-19(21(32)27(2)23(26)33)31-11-5-10-30(22(31)25-20)9-4-8-28-12-14-29(15-13-28)18-7-3-6-17(24)16-18/h3,6-7,16H,4-5,8-15H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3N(CCCN4CCN(CC4)c5cccc(Cl)c5)CCCn3c2C1=O"}, {"compound_id": 3231143, "pref_name": "L-GLUTAMIC ACID, N-[4-(METHYLAMINO)BENZOYL]-, 1,5-DIETHYL ESTER", "inchikey": "WBYNXAAEBPJETG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O5/c1-4-23-15(20)11-10-14(17(22)24-5-2)19-16(21)12-6-8-13(18-3)9-7-12/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,19,21)", "smiles": "CCOC(=O)CCC(NC(=O)c1ccc(NC)cc1)C(=O)OCC"}, {"compound_id": 3446553, "pref_name": "2-CHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLAMINO)-N,N-DIETHYL-3,5-DINITROBENZENESULFONAMIDE", "inchikey": "AKPPCQWEZACMAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2F3N5O6S/c1-3-24(4-2)33(31,32)11-6-10(25(27)28)13(14(12(11)18)26(29)30)23-15-9(17)5-8(7-22-15)16(19,20)21/h5-7H,3-4H2,1-2H3,(H,22,23)", "smiles": "CCN(CC)S(=O)(=O)c1cc(c(Nc2ncc(cc2Cl)C(F)(F)F)c(c1Cl)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3242573, "pref_name": "HEX-3-ENYL BENZOATE", "inchikey": "BCOXBEHFBZOJJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3", "smiles": "O=C(OCCC=CCC)c1ccccc1"}, {"compound_id": 3441709, "pref_name": "(1R,3S,4AS,5S,8R,8AS)-7,8-DIFORMYL-5-HYDROXY-3,8A-DIMETHYL-4-METHYLENE-1,2,3,4,4A,5,8,8A-OCTAHYDRONAPHTHALEN-1-YL CINNAMATE", "inchikey": "OKDTYBVVAITUOQ-HNESARCWSA-N", "inchi": "InChI=1S/C24H26O5/c1-15-11-21(29-22(28)10-9-17-7-5-4-6-8-17)24(3)19(14-26)18(13-25)12-20(27)23(24)16(15)2/h4-10,12-15,19-21,23,27H,2,11H2,1,3H3/b10-9+/t15-,19-,20-,21+,23+,24-/m0/s1", "smiles": "C[C@H]1C[C@@H](OC(=O)\\C=C\\c2ccccc2)[C@]3(C)[C@@H](C=O)C(=C[C@H](O)[C@H]3C1=C)C=O"}, {"compound_id": 3224116, "pref_name": "ENDO-4-BICYCLO[2.2.1]HEPT-5-EN-2-YL-3-BUTEN-2-ONE", "inchikey": "PJNSTJMFXBGTIM-RQOWECAXSA-N", "inchi": "InChI=1S/C11H14O/c1-8(12)2-4-10-6-9-3-5-11(10)7-9/h2-5,9-11H,6-7H2,1H3/b4-2-", "smiles": "CC(=O)C=C/C1CC2CC1C=C2"}, {"compound_id": 3205717, "pref_name": "C.I. FLUORESCENT BRIGHTENER 213", "inchikey": "BDYOOAPDMVGPIQ-UHFFFAOYSA", "inchi": "InChI=1S/C34H30N10O8S2.2Na/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].COc1nc(Nc2ccccc2)nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccccc6)nc(OC)n5)cc4S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-])n1"}, {"compound_id": 3204741, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 2,2-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYL ESTER", "inchikey": "BJXXCOMGRRCAGN-XPWSMXQVSA-N", "inchi": "InChI=1S/C41H76O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-38H2,1-2H3/b19-17+,20-18+", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3428666, "pref_name": "4,4'-DIHYDROXYCHALCONE", "inchikey": "FZQLEXXZAVVCCA-XCVCLJGOSA-N", "inchi": "InChI=1S/C15H12O3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10,16-17H/b10-3+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2ccc(O)cc2)cc1"}, {"compound_id": 3244265, "pref_name": "PHOSPHINE OXIDE, DIPHENYLMETHYL-", "inchikey": "PEGCITODQASXKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13OP/c1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3", "smiles": "CP(=O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3239020, "pref_name": "7-CHLORO-5-METHYLQUINOLIN-8-OL", "inchikey": "ZIOISVUUZNUJNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3", "smiles": "Cc1cc(Cl)c(O)c2c1cccn2"}, {"compound_id": 3205168, "pref_name": "1-(HYDRAZINOCARBONYLMETHYL)PYRIDINIUM CHLORIDE", "inchikey": "NDXLVXDHVHWYFR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9N3O.ClH/c8-9-7(11)6-10-4-2-1-3-5-10;/h1-5H,6,8H2;1H", "smiles": "[Cl-].O=C(NN)C[N+]=1C=CC=CC1"}, {"compound_id": 3439080, "pref_name": "N-(2-AMINOBENZYL)-5-METHYLPHTHALIMIDE", "inchikey": "IXWLLRCXMWCIAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2/c1-10-6-7-12-13(8-10)16(20)18(15(12)19)9-11-4-2-3-5-14(11)17/h2-8H,9,17H2,1H3", "smiles": "Cc1ccc2C(=O)N(Cc3ccccc3N)C(=O)c2c1"}, {"compound_id": 3214236, "pref_name": "2-[[4-(2,2-DICYANOVINYL)PHENYL]ETHYLAMINO]ETHYL BENZOATE", "inchikey": "PMUMOWURAMVFIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H19N3O2/c1-2-24(12-13-26-21(25)19-6-4-3-5-7-19)20-10-8-17(9-11-20)14-18(15-22)16-23/h3-11,14H,2,12-13H2,1H3", "smiles": "N#CC(C#N)=CC1=CC=C(C=C1)N(CC)CCOC(=O)C=2C=CC=CC2"}, {"compound_id": 3248196, "pref_name": "BENZALDEHYDE, 3-CHLORO-4-HYDROXY-5-METHOXY-", "inchikey": "ONIVKFDMLVBDRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3", "smiles": "COc1cc(C=O)cc(Cl)c1O"}, {"compound_id": 3438657, "pref_name": "4-(3-METHYLPHENYL)-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE", "inchikey": "UJLZZUHKBFLDLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NOS/c1-12-5-4-7-14(9-12)17-10-13-6-2-3-8-15(13)18-11-16(17)19/h2-9H,10-11H2,1H3", "smiles": "Cc1cccc(c1)N2Cc3ccccc3OCC2=S"}, {"compound_id": 3220764, "pref_name": "2-ACETAMIDO-4-CRESOL", "inchikey": "DSEQJUPGRWESKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-6-3-4-9(12)8(5-6)10-7(2)11/h3-5,12H,1-2H3,(H,10,11)", "smiles": "CC(=O)Nc1c(O)ccc(C)c1"}, {"compound_id": 3217023, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 5-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-HYDROXY-3-[[4'-[(2-HYDROXY-3,6-DISULFO-1-NAPHTHALENYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-, TETRASODIUM SALT", "inchikey": "ZPPSKXJGHDUCJN-UHFFFAOYSA-J", "inchi": "InChI=1/C44H34N8O17S4.4Na/c1-22-39(44(55)52(51-22)27-7-5-4-6-8-27)48-47-33-21-29(71(59,60)61)16-26-20-36(72(62,63)64)41(43(54)38(26)33)50-46-32-14-10-24(18-35(32)69-3)23-9-13-31(34(17-23)68-2)45-49-40-30-12-11-28(70(56,57)58)15-25(30)19-37(42(40)53)73(65,66)67;;;;/h4-21,39,53-54H,1-3H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC3=CC(=C(N=NC4=CC=C(C=C4OC)C5=CC=C(N=NC=6C(O)=C(C=C7C=C(C=CC76)S(=O)(=O)[O-])S(=O)(=O)[O-])C(OC)=C5)C(O)=C23)S(=O)(=O)[O-])S(=O)(=O)[O-])C=8C=CC=CC8"}, {"compound_id": 3429500, "pref_name": "[(1S)-5-{3-[4-(4,5-DIMETHYL-1,3-THIAZOL-2-YL)-2-METHOXYPHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "ZBFIQWUEGZKBFS-IBGZPJMESA-N", "inchi": "InChI=1S/C26H29NO5S/c1-16-17(2)33-26(27-16)20-7-10-23(24(14-20)30-3)32-12-4-11-31-21-8-9-22-18(13-21)5-6-19(22)15-25(28)29/h7-10,13-14,19H,4-6,11-12,15H2,1-3H3,(H,28,29)/t19-/m0/s1", "smiles": "COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(C)c(C)s4"}, {"compound_id": 3253658, "pref_name": "ACETURIC ACID", "inchikey": "OKJIRPAQVSHGFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)", "smiles": "CC(=O)NCC(=O)O"}, {"compound_id": 3226059, "pref_name": "4-TERT-BUTYL HYDROGEN L-ASPARTATE", "inchikey": "MXWMFBYWXMXRPD-YFKPBYRVSA-N", "inchi": "InChI=1S/C8H15NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4,9H2,1-3H3,(H,11,12)/t5-/m0/s1", "smiles": "CC(C)(C)OC(=O)CC(N)C(=O)O"}, {"compound_id": 2126292, "pref_name": "CMX-2043", "inchikey": "MQXRTCVZPIHBLD-TUAOUCFPSA-N", "inchi": "InChI=1S/C16H26N2O6S2/c1-10(16(23)24)17-15(22)12(6-7-14(20)21)18-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t10-,11+,12-/m0/s1", "smiles": "C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCC[C@@H]1CCSS1)C(=O)O"}, {"compound_id": 3236770, "pref_name": "CYCLOPENTYLIDENEACETONITRILE", "inchikey": "DNAYRSBMBDMJNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N/c8-6-5-7-3-1-2-4-7/h5H,1-4H2", "smiles": "N#CC=C1CCCC1"}, {"compound_id": 3230549, "pref_name": "HYMENIN", "inchikey": "LLQCRTZROWMVOL-DYDIJXKYSA-N", "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(C=CC3=O)O)C)OC(=O)C2=C"}, {"compound_id": 3207358, "pref_name": "4-HYDROXYIFOSFAMIDE", "inchikey": "JHUJMHKRHQPBRG-LGTFYCNTSA-N", "inchi": "InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)/t7?,15-/m1/s1", "smiles": "C1CO[P@](=O)(NCCCl)N(CCCl)C1O"}, {"compound_id": 2124808, "pref_name": "OBETICHOLIC ACID", "inchikey": "ZXERDUOLZKYMJM-ZWECCWDJSA-N", "inchi": "InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1", "smiles": "CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12"}, {"compound_id": 3255964, "pref_name": "1-NITRO-2-(PROPYLSULPHONYL)BENZENE", "inchikey": "VXRVZVNWVDJRGL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO4S/c1-2-7-15(13,14)9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3", "smiles": "O=[N+]([O-])C=1C=CC=CC1S(=O)(=O)CCC"}, {"compound_id": 3450142, "pref_name": "3-(4-ISOBUTYLPHENOXY)PROPANAL O-ISOPROPYL OXIME", "inchikey": "DVOVYNQOONATSG-LICLKQGHSA-N", "inchi": "InChI=1S/C16H25NO2/c1-13(2)12-15-6-8-16(9-7-15)18-11-5-10-17-19-14(3)4/h6-10,13-14H,5,11-12H2,1-4H3/b17-10+", "smiles": "CC(C)Cc1ccc(OCC\\C=N\\OC(C)C)cc1"}, {"compound_id": 3245605, "pref_name": "2,4-DICHLOROPHENYLACETIC ACID", "inchikey": "GXMWLJKTGBZMBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)", "smiles": "OC(=O)Cc1ccc(Cl)cc1Cl"}, {"compound_id": 3241022, "pref_name": "P-NITROPHENYL A-D-GALACTOPYRANOSIDE", "inchikey": "IFBHRQDFSNCLOZ-IIRVCBMXSA-N", "inchi": "InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2", "smiles": "OC[C@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3260077, "pref_name": "N1,N3-BIS(1,3-DIMETHYLBUTYLIDENE)DIETHYLENETRIAMINE", "inchikey": "CJAGRJAFLCPABV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H33N3/c1-13(2)11-15(5)18-9-7-17-8-10-19-16(6)12-14(3)4/h13-14,17H,7-12H2,1-6H3", "smiles": "CC(C)CC(C)=NCCNCCN=C(C)CC(C)C"}, {"compound_id": 3236452, "pref_name": "LICOFELONE M4", "inchikey": "OCECVTMNVSFNIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClNO3/c1-23(2)12-19-22(15-5-9-17(26)10-6-15)21(14-3-7-16(24)8-4-14)18(11-20(27)28)25(19)13-23/h3-10,26H,11-13H2,1-2H3,(H,27,28)", "smiles": "CC1(C)Cc2c(c3ccc(cc3)O)c(c3ccc(cc3)Cl)c(CC(=O)O)n2C1"}, {"compound_id": 3244531, "pref_name": "CHLOROBIOCIN", "inchikey": "FJAQNRBDVKIIKK-LFLQOBSNSA-N", "inchi": "InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1", "smiles": "CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C"}, {"compound_id": 3447331, "pref_name": "2-(2-CHLOROACETAMIDO)-N-(BENZO[D]THIAZOL-2-YL)-3-(FURAN-2-YL)PROPANAMIDE", "inchikey": "PYRCBMGUXBRNTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O3S/c17-9-14(21)18-12(8-10-4-3-7-23-10)15(22)20-16-19-11-5-1-2-6-13(11)24-16/h1-7,12H,8-9H2,(H,18,21)(H,19,20,22)", "smiles": "ClCC(=O)NC(Cc1occc1)C(=O)Nc2nc3ccccc3s2"}, {"compound_id": 3243673, "pref_name": "PROPYL DIHYDROGEN PHOSPHATE", "inchikey": "MHZDONKZSXBOGL-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9O4P/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H2,4,5,6)", "smiles": "O=P(O)(O)OCCC"}, {"compound_id": 3226828, "pref_name": "2-BUTANONE, (1,1-DIMETHYLETHYL)HYDRAZONE", "inchikey": "BGYROZINELAMHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2/c1-6-7(2)9-10-8(3,4)5/h10H,6H2,1-5H3/b9-7+", "smiles": "CC/C(=N/NC(C)(C)C)/C"}, {"compound_id": 3249450, "pref_name": "BIS(2-CHLOROETHYL) ETHER", "inchikey": "ZNSMNVMLTJELDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2", "smiles": "ClCCOCCCl"}, {"compound_id": 3233500, "pref_name": "1,1'-FLUORANTHENE-3,9-DIYLBIS[2-(DIMETHYLAMINO)ETHAN-1-ONE] DIHYDROCHLORIDE", "inchikey": "GHEVSMQHYHJBEK-UHFFFAOYSA-N", "inchi": "InChI=1/C24H24N2O2.2ClH/c1-25(2)13-22(27)15-8-9-16-18-6-5-7-19-17(23(28)14-26(3)4)10-11-20(24(18)19)21(16)12-15;;/h5-12H,13-14H2,1-4H3;2*1H", "smiles": "Cl.Cl.O=C(C1=CC=C2C=3C=CC=C4C(=CC=C(C2=C1)C34)C(=O)CN(C)C)CN(C)C"}, {"compound_id": 3234557, "pref_name": "AMMONIUM OCTYL SEBACATE", "inchikey": "VWQKWLCSQYSUDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O4/c1-2-3-4-5-10-13-16-22-18(21)15-12-9-7-6-8-11-14-17(19)20/h2-16H2,1H3,(H,19,20)", "smiles": "[NH4+].CCCCCCCCOC(=O)CCCCCCCCC(=O)[O-]"}, {"compound_id": 3202808, "pref_name": "BUFA-20,22-DIENOLIDE, 3,5,14-TRIHYDROXY-19-OXO-, (3\u00df,5\u00df)-", "inchikey": "TVKPTWJPKVSGJB-XHCIOXAKSA-N", "inchi": "InChI=1/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3", "smiles": "O=CC12CCC(O)CC2(O)CCC3C1CCC4(C)C(C5=COC(=O)C=C5)CCC34O"}, {"compound_id": 3252860, "pref_name": "2-ACETYL-1-METHYLPYRROLE", "inchikey": "NZFLWVDXYUGFAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3", "smiles": "Cn1cccc1C(=O)C"}, {"compound_id": 2125490, "pref_name": "TOPIRAMATE", "inchikey": "KJADKKWYZYXHBB-XBWDGYHZSA-N", "inchi": "InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1", "smiles": "CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1"}, {"compound_id": 3432964, "pref_name": "1-(2,4-DIHYDROXYPHENYL)-3-(2,5-DIHYDROXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "SCYSZHQHDOOZQM-ORCRQEGFSA-N", "inchi": "InChI=1S/C15H12O5/c16-10-3-6-13(18)9(7-10)1-5-14(19)12-4-2-11(17)8-15(12)20/h1-8,16-18,20H/b5-1+", "smiles": "Oc1ccc(C(=O)\\C=C\\c2cc(O)ccc2O)c(O)c1"}, {"compound_id": 3207984, "pref_name": "TEXACROMIL", "inchikey": "CMPCNRFIRDPVAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O6S/c1-21-7-8(15)6-19-10-3-2-4-11-13(10)9(16)5-12(20-11)14(17)18/h2-5,8,15H,6-7H2,1H3,(H,17,18)", "smiles": "CSCC(O)COc1cccc2OC(=CC(=O)c12)C(O)=O"}, {"compound_id": 3454426, "pref_name": "2-CYANO-N-(1-(4-METHOXYPHENYL)ETHYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "HYEPFQATZGHHIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O2/c1-11(12-6-8-13(20-5)9-7-12)18-15(19)14(10-17)16(2,3)4/h6-9,11,14H,1-5H3,(H,18,19)", "smiles": "COc1ccc(cc1)C(C)NC(=O)C(C#N)C(C)(C)C"}, {"compound_id": 3444945, "pref_name": "6-(2,5-DIMETHOXYPHENYL)-4-(3,4,5-TRIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "BDIXGRQXIAJNGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O5S/c1-24-13-6-7-17(25-2)14(10-13)16-11-15(22-21(29)23-16)12-8-18(26-3)20(28-5)19(9-12)27-4/h6-11,15H,1-5H3,(H2,22,23,29)", "smiles": "COc1ccc(OC)c(c1)C2=CC(NC(=S)N2)c3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3224098, "pref_name": "5-HYDROXYMETHYL-1-AZA-3,7-DIOXABICYCLO(3.3.0)OCTANE", "inchikey": "BFHKYHMIVDBCPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO3/c8-1-6-2-9-4-7(6)5-10-3-6/h8H,1-5H2", "smiles": "OCC12COCN1COC2"}, {"compound_id": 3434845, "pref_name": "2-(2-CHLORO-4-(4-FLUOROPHENOXY)PHENYL)-1-(1H-IMIDAZOL-1-YL)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "BVADCBSYAQDXHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClFN5O2/c21-19-9-17(29-16-3-1-15(22)2-4-16)5-6-18(19)20(28,10-26-8-7-23-13-26)11-27-14-24-12-25-27/h1-9,12-14,28H,10-11H2", "smiles": "OC(Cn1ccnc1)(Cn2cncn2)c3ccc(Oc4ccc(F)cc4)cc3Cl"}, {"compound_id": 3213296, "pref_name": "3-CYCLOPENTYL-1H-INDOLE-6-CARBOXYLIC ACID", "inchikey": "VBNURQAEMRKPIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO2/c16-14(17)10-5-6-11-12(8-15-13(11)7-10)9-3-1-2-4-9/h5-9,15H,1-4H2,(H,16,17)", "smiles": "OC(=O)c1ccc2c(c[nH]c2c1)C1CCCC1"}, {"compound_id": 3212125, "pref_name": "2',3'-ISOPROPYLIDENEURIDINE", "inchikey": "PXOVVKXBOIKPJQ-RMEKTUJTSA-N", "inchi": "InChI=1/C12H16N2O6/c1-10(2)11(18)6(5-15)20-8(12(10,11)19)14-4-3-7(16)13-9(14)17/h3-4,6,8,15,18-19H,5H2,1-2H3,(H,13,16,17)", "smiles": "O=C1C=CN(C(=O)N1)C2OC(CO)C3(O)C2(O)C3(C)C"}, {"compound_id": 3252587, "pref_name": "HEXYLAMINE", "inchikey": "BMVXCPBXGZKUPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3", "smiles": "CCCCCCN"}, {"compound_id": 3199687, "pref_name": "NORPIPANONE [INN:BAN:DCF]", "inchikey": "WCDSHELZWCOTMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO/c1-2-22(25)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)16-19-24-17-10-5-11-18-24/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3", "smiles": "CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3258960, "pref_name": "PHENYLSULPHONYLACETONITRILE", "inchikey": "ZFCFFNGBCVAUDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,7H2", "smiles": "O=S(=O)(CC#N)c1ccccc1"}, {"compound_id": 3239783, "pref_name": "OCTACOSANAMIDE", "inchikey": "MYSPBSKLIFPWDI-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(N)=O"}, {"compound_id": 3229816, "pref_name": "ALLYL 3-(ACETOXY)BUT-3-ENOATE", "inchikey": "SXFHHVGLBFBLIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O4/c1-4-5-12-9(11)6-7(2)13-8(3)10/h4H,1-2,5-6H2,3H3", "smiles": "CC(=O)OC(=C)CC(=O)OCC=C"}, {"compound_id": 3193547, "pref_name": "(9Z)-8-HYDROXY-1,9-HEPTADECADIENE-4,6-DIYN-3-ONE (FALCARINOLONE)", "inchikey": "STNWZOBISHHDCD-UVTDQMKNSA-N", "inchi": "InChI=1/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10-", "smiles": "CCCCCCC/C=CC(C#CC#CC(=O)C=C)O"}, {"compound_id": 3430466, "pref_name": "KUWANON C", "inchikey": "UWQYBLOHTQWSQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3", "smiles": "CC(=CCC1=C(Oc2c(CC=C(C)C)c(O)cc(O)c2C1=O)c3ccc(O)cc3O)C"}, {"compound_id": 2125208, "pref_name": "SAXAGLIPTIN", "inchikey": "AFNTWHMDBNQQPX-NHKADLRUSA-N", "inchi": "InChI=1S/C18H25N3O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1", "smiles": "N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.O"}, {"compound_id": 3450731, "pref_name": "4-(BENZO[D][1,3]DIOXOL-5-YL)-4,5-DIHYDRO-6-(4-NITROPHENYL)-2H-INDAZOL-3-OL", "inchikey": "CLWYRSNXEKTLRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O5/c24-20-19-15(12-3-6-17-18(9-12)28-10-27-17)7-13(8-16(19)21-22-20)11-1-4-14(5-2-11)23(25)26/h1-6,8-9,15H,7,10H2,(H2,21,22,24)", "smiles": "Oc1[nH]nc2C=C(CC(c3ccc4OCOc4c3)c12)c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3434614, "pref_name": "1-BUTYL-2-BUTYLIDENE-N'-NITROHYDRAZINECARBOXIMIDAMIDE", "inchikey": "ZSGVBXJTGZDWDB-YRNVUSSQSA-N", "inchi": "InChI=1S/C9H19N5O2/c1-3-5-7-11-13(8-6-4-2)9(10)12-14(15)16/h7H,3-6,8H2,1-2H3,(H2,10,12)/b11-7+", "smiles": "CCCCN(\\N=C\\CCC)\\C(=N\\[N+](=O)[O-])\\N"}, {"compound_id": 3234245, "pref_name": "KRESOXIM-METHYL ACID", "inchikey": "LXOPDEDFRXZTNO-FBMGVBCBSA-N", "inchi": "InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+", "smiles": "O=C(O)C(=NOC)c2ccccc2COc1ccccc1C"}, {"compound_id": 3243369, "pref_name": "EPOXIDIZED STEARIC ACID ZINC SALT", "inchikey": "POFSXQMRLNHJNC-UHFFFAOYSA-L", "inchi": "InChI=1S/2C18H34O3.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(21-16)18(19)20;/h2*16-17H,2-15H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Zn++].CCCCCCCCCCCCCCCC1OC1C([O-])=O.CCCCCCCCCCCCCCCC1OC1C([O-])=O"}, {"compound_id": 3212197, "pref_name": "3,3-DIMETHYL-1,5-DIOXASPIRO(5.5)UNDECAN-9-ONE", "inchikey": "COKVDTKAWIFNTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O3/c1-10(2)7-13-11(14-8-10)5-3-9(12)4-6-11/h3-8H2,1-2H3", "smiles": "CC1(C)COC2(CCC(=O)CC2)OC1"}, {"compound_id": 3203634, "pref_name": "PYRIDINIUM, 1-\u200b[4-\u200bAMINO-\u200b6-\u200b[[4-\u200b[2-\u200b(4,\u200b8-\u200bDISULFO-\u200b2-\u200bNAPHTHALENYL)\u200bDIAZENYL]\u200b-\u200b8-\u200bSULFO-\u200b1-\u200bNAPHTHALENYL]\u200bAMINO]\u200b-\u200b1,\u200b3,\u200b5-\u200bTRIAZIN-\u200b2-\u200bYL]\u200b-\u200b3-\u200bCARBOXY-\u200b, INNER SALT, SODIUM SALT (1:X)", "inchikey": "COUQPJBQBTUNAC-UHFFFAOYSA-N", "smiles": "[Na].NC1=NC(=NC(=N1)NC1=CC=C(C2=CC=CC(=C12)S(=O)(=O)O)N=NC1=CC2=C(C=CC=C2C(=C1)S(=O)(=O)O)S(=O)(=O)O)[N+]1=CC(=CC=C1)C(=O)[O-]"}, {"compound_id": 3213866, "pref_name": "2-(3-CYCLOHEXENYL)ETHANOL", "inchikey": "FELLSOCIMJMONP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c9-7-6-8-4-2-1-3-5-8/h1-2,8-9H,3-7H2", "smiles": "OCCC1CC=CCC1"}, {"compound_id": 3455687, "pref_name": "N-ETHOXY-2-((5-METHYL-4,5-DIHYDROISOXAZOL-3-YL)METHYLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "TZJKTGJJWKUGNK-NTEUORMPSA-N", "inchi": "InChI=1S/C10H14N4O3/c1-3-16-14-9(5-11)10(15)12-6-8-4-7(2)17-13-8/h7H,3-4,6H2,1-2H3,(H,12,15)/b14-9+", "smiles": "CCO\\N=C(/C#N)\\C(=O)NCC1=NOC(C)C1"}, {"compound_id": 3247384, "pref_name": "2-CHLOROVINYLARSINE OXIDE", "inchikey": "MVCVAGFCWDFQQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2AsClO/c4-2-1-3-5/h1-2H", "smiles": "Cl/C=C/[As]=O"}, {"compound_id": 3219226, "pref_name": "DIMETHYLHYDROQUINONE", "inchikey": "BXJGUBZTZWCMEX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O2/c1-5-6(2)8(10)4-3-7(5)9/h3-4,9-10H,1-2H3", "smiles": "OC1=CC=C(O)C(=C1C)C"}, {"compound_id": 3229394, "pref_name": "TERTHIOPHENE", "inchikey": "KXSFECAJUBPPFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H", "smiles": "S1C=CC=C1C1=CC=C(S1)C1=CC=CS1"}, {"compound_id": 3211600, "pref_name": "2-MERCAPTO-5-CHLOROANILINIUM CHLORIDE", "inchikey": "PJKZHTVMXNCMJV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6ClNS.ClH/c7-4-1-2-6(9)5(8)3-4;/h1-3,9H,8H2;1H", "smiles": "[Cl-].ClC1=CC=C(S)C(=C1)[NH3+]"}, {"compound_id": 3435096, "pref_name": "(R)-1-((10-BROMO-3,6,7-TRIMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPIPERIDINE-2-CARBOXAMIDE", "inchikey": "CIRONTZJNGLJOR-XMMPIXPASA-N", "inchi": "InChI=1S/C28H35BrN2O4/c1-6-30(7-2)28(32)24-10-8-9-13-31(24)17-23-22-16-26(35-5)25(34-4)15-21(22)20-14-18(33-3)11-12-19(20)27(23)29/h11-12,14-16,24H,6-10,13,17H2,1-5H3/t24-/m1/s1", "smiles": "CCN(CC)C(=O)[C@H]1CCCCN1Cc2c(Br)c3ccc(OC)cc3c4cc(OC)c(OC)cc24"}, {"compound_id": 3215475, "pref_name": "PENTAERYTHRITOL DIBROMIDE", "inchikey": "CHUGKEQJSLOLHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2", "smiles": "OCC(CO)(CBr)CBr"}, {"compound_id": 3452260, "pref_name": "2[4-CHLOROPHENYLIMINO]-5-(PYRIDIN-2-YLMETHYLIDENE)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "IBQBVBKEXACEOW-LCYFTJDESA-N", "inchi": "InChI=1S/C15H10ClN3OS/c16-10-4-6-11(7-5-10)18-15-19-14(20)13(21-15)9-12-3-1-2-8-17-12/h1-9H,(H,18,19,20)/b13-9-", "smiles": "Clc1ccc(cc1)\\N=C/2\\NC(=O)\\C(=C\\c3ccccn3)\\S2"}, {"compound_id": 3248466, "pref_name": "2-CHLORO-3-METHYL-5-NITROPYRIDINE", "inchikey": "OSIOIGXJUZTWRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O2/c1-4-2-5(9(10)11)3-8-6(4)7/h2-3H,1H3", "smiles": "Cc1c(Cl)ncc(c1)[N+](=O)[O-]"}, {"compound_id": 2318754, "pref_name": "CENTANAFADINE HYDROCHLORIDE", "inchikey": "ACVMJAJGCQUPKX-LIOBNPLQSA-N", "inchi": "InChI=1S/C15H15N.ClH/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15;/h1-7,14,16H,8-10H2;1H/t14-,15+;/m1./s1", "smiles": "Cl.c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1"}, {"compound_id": 3460205, "pref_name": "1-CYCLOPROPYL-6-FLUORO-4-OXO-7-(4-PHENYLAMINOMETHYL-[1,2,3]TRIAZOL-1-YL)-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLICACID", "inchikey": "VYMRFWDUIIYMKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18FN5O3/c23-18-8-16-19(27(15-6-7-15)12-17(21(16)29)22(30)31)9-20(18)28-11-14(25-26-28)10-24-13-4-2-1-3-5-13/h1-5,8-9,11-12,15,24H,6-7,10H2,(H,30,31)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(CNc5ccccc5)nn4"}, {"compound_id": 2124496, "pref_name": "LINEZOLID", "inchikey": "TYZROVQLWOKYKF-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1", "smiles": "CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1"}, {"compound_id": 2322401, "pref_name": "AZD3514", "inchikey": "JMEYDSHPKCSIJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3", "smiles": "CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1"}, {"compound_id": 3244363, "pref_name": "C15 ALCOHOL, PREDOMINATELY LINEAR 30 EO", "inchikey": "RSBOMOMXLLEHTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C75H152O31/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-77-18-20-79-22-24-81-26-28-83-30-32-85-34-36-87-38-40-89-42-44-91-46-48-93-50-52-95-54-56-97-58-60-99-62-64-101-66-68-103-70-72-105-74-75-106-73-71-104-69-67-102-65-63-100-61-59-98-57-55-96-53-51-94-49-47-92-45-43-90-41-39-88-37-35-86-33-31-84-29-27-82-25-23-80-21-19-78-17-15-76/h76H,2-75H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3231562, "pref_name": "ETHYL ALPHA-OXOFURAN-2-ACETATE", "inchikey": "GZEXNXJQYUBHHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-2-11-8(10)7(9)6-4-3-5-12-6/h3-5H,2H2,1H3", "smiles": "CCOC(=O)C(=O)c1ccco1"}, {"compound_id": 3452054, "pref_name": "1-{2,4-DIHYDROXY-5-[3-(2-METHYLPHENYL)-2-PROPENOYL]PHENYL}-3-(2-METHYLPHENYL)-2-PROPEN-1-ONE", "inchikey": "LQAGXSBTUJDLHB-PHEQNACWSA-N", "inchi": "InChI=1S/C26H22O4/c1-17-7-3-5-9-19(17)11-13-23(27)21-15-22(26(30)16-25(21)29)24(28)14-12-20-10-6-4-8-18(20)2/h3-16,29-30H,1-2H3/b13-11+,14-12+", "smiles": "Cc1ccccc1\\C=C\\C(=O)c2cc(C(=O)\\C=C\\c3ccccc3C)c(O)cc2O"}, {"compound_id": 2319141, "pref_name": "SELETALISIB", "inchikey": "LNLJHGXOFYUARS-OAQYLSRUSA-N", "inchi": "InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1", "smiles": "[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1"}, {"compound_id": 3433666, "pref_name": "2,5-DICHLORO-N-(2-METHYL-16-OXOOXACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "AKUPBHJAKBVOKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H33Cl2NO4S/c1-17-12-14-19(25-30(27,28)21-16-18(23)13-15-20(21)24)10-8-6-4-2-3-5-7-9-11-22(26)29-17/h13,15-17,19,25H,2-12,14H2,1H3", "smiles": "CC1CCC(CCCCCCCCCCC(=O)O1)NS(=O)(=O)c2cc(Cl)ccc2Cl"}, {"compound_id": 3447010, "pref_name": "N-(4-(4-ACETAMIDOPHENOXY)PHENYL)ISONICOTINAMIDE", "inchikey": "WTVYVUWZTINQTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O3/c1-14(24)22-16-2-6-18(7-3-16)26-19-8-4-17(5-9-19)23-20(25)15-10-12-21-13-11-15/h2-13H,1H3,(H,22,24)(H,23,25)", "smiles": "CC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1"}, {"compound_id": 3445451, "pref_name": "N-(4-ACETYL-5-(2-CHLORO-6,7-DIMETHOXYQUINOLIN-3-YL)-4,5-DIHYDRO-1,3,4-THIADIAZOL-2-YL)-ACETAMIDE", "inchikey": "ORHPDNZCCDWMAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN4O4S/c1-8(23)19-17-21-22(9(2)24)16(27-17)11-5-10-6-13(25-3)14(26-4)7-12(10)20-15(11)18/h5-7,16H,1-4H3,(H,19,21,23)", "smiles": "COc1cc2cc(C3SC(=NN3C(=O)C)NC(=O)C)c(Cl)nc2cc1OC"}, {"compound_id": 3236847, "pref_name": "1-BENZYL-3-METHYLBUTYL ACETATE", "inchikey": "PNFCKPDFDXAHTA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O2/c1-11(2)9-14(16-12(3)15)10-13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3", "smiles": "O=C(OC(CC=1C=CC=CC1)CC(C)C)C"}, {"compound_id": 3212676, "pref_name": "(2-BROMO-2-NITROVINYL)BENZENE", "inchikey": "SKDNDVDHYMEGNJ-SOFGYWHQSA-N", "inchi": "InChI=1/C8H6BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-6H", "smiles": "[O-][N+](=O)C(=Cc1ccccc1)Br"}, {"compound_id": 2123710, "pref_name": "DIMERCAPROL", "inchikey": "WQABCVAJNWAXTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2", "smiles": "OCC(S)CS"}, {"compound_id": 3444639, "pref_name": "9,9'-(1,4-PHENYLENE)BIS(10-(4-BROMOPHENYL)-3,3,6,6-TETRAMETHYL-3,4,6,7-TETRAHYDROACRIDINE-1,8(2H,5H,9H,10H)-DIONE)", "inchikey": "GPCKUHOBMYVNOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H54Br2N2O4/c1-49(2)21-35-45(39(57)25-49)43(46-36(22-50(3,4)26-40(46)58)55(35)33-17-13-31(53)14-18-33)29-9-11-30(12-10-29)44-47-37(23-51(5,6)27-41(47)59)56(34-19-15-32(54)16-20-34)38-24-52(7,8)28-42(60)48(38)44/h9-20,43-44H,21-28H2,1-8H3", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C3=C(C2c4ccc(cc4)C5C6=C(CC(C)(C)CC6=O)N(C7=C5C(=O)CC(C)(C)C7)c8ccc(Br)cc8)C(=O)CC(C)(C)C3)c9ccc(Br)cc9"}, {"compound_id": 3244377, "pref_name": "2,2',3,3',4-PENTABROMOBIPHENYL", "inchikey": "KVAZKLSJZKKRHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H", "smiles": "BrC1=CC=C(C(Br)=C1Br)C1=C(Br)C(Br)=CC=C1"}, {"compound_id": 3248573, "pref_name": "OXIRANYLMETHYL VERATRATE", "inchikey": "VPTDIKOVZYYYNW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O5/c1-14-10-4-3-8(5-11(10)15-2)12(13)17-7-9-6-16-9/h3-5,9H,6-7H2,1-2H3", "smiles": "O=C(OCC1OC1)C2=CC=C(OC)C(OC)=C2"}, {"compound_id": 3122908, "pref_name": "JNJ-39758979", "inchikey": "COOGVHJHSCBOQT-MRVPVSSYSA-N", "inchi": "InChI=1S/C11H19N5/c1-7(2)9-5-10(15-11(13)14-9)16-4-3-8(12)6-16/h5,7-8H,3-4,6,12H2,1-2H3,(H2,13,14,15)/t8-/m1/s1", "smiles": "CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1"}, {"compound_id": 3255497, "pref_name": "2-[6-[(2-ETHYL-1,2,4-TRIAZOL-3-YL)METHOXY]-3-(2-FLUOROPHENYL)-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-7-YL]-2-METHYLPROPAN-1-OL", "inchikey": "COBDXNOSUAZQJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22FN7O2/c1-4-27-17(22-12-23-27)10-30-19-14(20(2,3)11-29)9-16-24-25-18(28(16)26-19)13-7-5-6-8-15(13)21/h5-9,12,29H,4,10-11H2,1-3H3", "smiles": "CCn1c(COc2c(cc3nnc(c4ccccc4F)n3n2)C(C)(C)CO)ncn1"}, {"compound_id": 3443467, "pref_name": "(2-AMINO-6-HYDROXY-4,5,6,7-TETRAHYDROBENZO[B]THIOPHEN-3-YL)(4-CHLOROPHENYL)METHANONE", "inchikey": "QEXDZOFLSIKWQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNO2S/c16-9-3-1-8(2-4-9)14(19)13-11-6-5-10(18)7-12(11)20-15(13)17/h1-4,10,18H,5-7,17H2", "smiles": "Nc1sc2CC(O)CCc2c1C(=O)c3ccc(Cl)cc3"}, {"compound_id": 3451534, "pref_name": "4-PHENYL-2-[(4-CHLORO-BENZOYL)-N,N-DIACETYL-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "KFAXPMGUAASFMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClN3O3Se/c1-13(25)23(19(27)16-8-10-17(21)11-9-16)24(14(2)26)20-22-18(12-28-20)15-6-4-3-5-7-15/h3-12H,1-2H3", "smiles": "CC(=O)N(N(C(=O)C)C1=NC(=C[Se]1)c2ccccc2)C(=O)c3ccc(Cl)cc3"}, {"compound_id": 3246203, "pref_name": "OCTADECYLCYCLOHEXANE", "inchikey": "MWWVNZNVTGBKQO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H48/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24/h24H,2-23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCC1CCCCC1"}, {"compound_id": 3193934, "pref_name": "3-CHLORO-4-FLUOROBENZALDEHYDE", "inchikey": "GVORVQPNNSASDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClFO/c8-6-3-5(4-10)1-2-7(6)9/h1-4H", "smiles": "Fc1ccc(C=O)cc1Cl"}, {"compound_id": 2321417, "pref_name": "GISADENAFIL", "inchikey": "YPFZMBHKIVDSNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33N7O5S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29/h14-15H,5-13H2,1-4H3,(H,25,26,31)", "smiles": "CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCOC)nc2c(=O)[nH]1"}, {"compound_id": 3431951, "pref_name": "CAPENSIN", "inchikey": "QJZRVRVZRIXGMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3", "smiles": "COc1cc2C=CC(=O)Oc2c(O)c1OCC=C(C)C"}, {"compound_id": 3244760, "pref_name": "GUANOSINE, 2'-DEOXY-", "inchikey": "YKBGVTZYEHREMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)", "smiles": "Nc1nc(=O)c2ncn(C3CC(O)C(CO)O3)c2[nH]1"}, {"compound_id": 3235108, "pref_name": "6-QUINOXALINECARBONYL CHLORIDE, 2,3-DICHLORO-", "inchikey": "NGCRLFIYVFOUMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3Cl3N2O/c10-7-8(11)14-6-3-4(9(12)15)1-2-5(6)13-7/h1-3H", "smiles": "ClC(=O)c1cc2nc(Cl)c(Cl)nc2cc1"}, {"compound_id": 3450376, "pref_name": "CATUNAROSIDE B", "inchikey": "BCJASAIIFCAEHS-IQTXJTFTSA-N", "inchi": "InChI=1S/C48H78O17/c1-22-30(51)33(54)35(56)39(60-22)65-38-37(64-40-36(57)34(55)31(52)25(20-49)61-40)32(53)26(21-50)62-41(38)63-29-12-13-45(6)27(44(29,4)5)11-14-47(8)28(45)10-9-23-24-19-43(2,3)15-17-48(24,42(58)59)18-16-46(23,47)7/h9,22,24-41,49-57H,10-21H2,1-8H3,(H,58,59)/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35+,36+,37-,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O)C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3247141, "pref_name": "BENZENEACETONITRILE, .ALPHA.-[[[(1,1-DIMETHYLETHOXY)CARBONYL]OXY]IMINO]-", "inchikey": "QQWYQAQQADNEIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)18-15-11(9-14)10-7-5-4-6-8-10/h4-8H,1-3H3/b15-11+", "smiles": "CC(C)(C)OC(=O)O/N=C(C#N)/c1ccccc1"}, {"compound_id": 3427047, "pref_name": "2-(1-HYDROXY-ETHYL)-8-METHOXY-QUINOLINE-5-CARBOXYLIC ACID (3,5-DICHLORO-PYRIDIN-4-YL)-AMIDE ", "inchikey": "HAWFVOHRJWLGGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N3O3/c1-9(24)14-5-3-10-11(4-6-15(26-2)16(10)22-14)18(25)23-17-12(19)7-21-8-13(17)20/h3-9,24H,1-2H3,(H,21,23,25)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3ccc(nc13)C(C)O"}, {"compound_id": 3209821, "pref_name": "CHOLAN-24-OIC ACID", "inchikey": "RPKLZQLYODPWTM-KBMWBBLPSA-N", "inchi": "InChI=1/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)", "smiles": "O=C(O)CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C"}, {"compound_id": 3262432, "pref_name": "DIPOTASSIUM 2-PHENOXYETHYL PHOSPHATE", "inchikey": "MPRREXQEDRAEKG-UHFFFAOYSA-L", "inchi": "InChI=1/C8H11O5P.2K/c9-14(10,11)13-7-6-12-8-4-2-1-3-5-8;;/h1-5H,6-7H2,(H2,9,10,11);;/q;2*+1/p-2", "smiles": "[K+].[K+].O=P([O-])([O-])OCCOC=1C=CC=CC1"}, {"compound_id": 3212746, "pref_name": "5-FLUORO-2-METHYL-1H-INDENE-3-ACETIC ACID", "inchikey": "QDDPPRDVFIJASZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11FO2/c1-7-4-8-2-3-9(13)5-11(8)10(7)6-12(14)15/h2-3,5H,4,6H2,1H3,(H,14,15)", "smiles": "O=C(O)CC=1C=2C=C(F)C=CC2CC1C"}, {"compound_id": 3221007, "pref_name": "20,21-DIHYDROXY-16A-METHYLPREGNA-1,4,9(11),17(20)-TETRAEN-3-ONE 20,21-DI(ACETATE)", "inchikey": "SVJQVOVYCQLQQV-SUXGMLIISA-N", "inchi": "InChI=1/C26H32O5/c1-15-12-22-20-7-6-18-13-19(29)8-10-25(18,4)21(20)9-11-26(22,5)24(15)23(31-17(3)28)14-30-16(2)27/h8-10,13,15,20,22H,6-7,11-12,14H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C2=CCC4(C(=C(OC(=O)C)COC(=O)C)C(C)CC34)C)C"}, {"compound_id": 3197819, "pref_name": "1,1,3-TRIETHOXYPROPANE", "inchikey": "LGICWIVABSMSDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O3/c1-4-10-8-7-9(11-5-2)12-6-3/h9H,4-8H2,1-3H3", "smiles": "CCOCCC(OCC)OCC"}, {"compound_id": 3451692, "pref_name": "3-CHLORO-4-(2-MERCAPTOQUINOLIN-3-YL)-1-(5-METHYLTHIAZOL-2-YL)AZETIDIN-2-ONE", "inchikey": "XLWXXYWCRAPHJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3OS2/c1-8-7-18-16(23-8)20-13(12(17)15(20)21)10-6-9-4-2-3-5-11(9)19-14(10)22/h2-7,12-13H,1H3,(H,19,22)", "smiles": "Cc1cnc(s1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3432431, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-9A,11A-DIMETHYL-7-OXO-5-PROPYL-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "OCZSFVBWWMYLHE-XOZDTIMBSA-N", "inchi": "InChI=1S/C26H42N2O2/c1-6-15-28-17-19-20-9-10-22(24(30)27(7-2)8-3)25(20,4)14-12-21(19)26(5)13-11-18(29)16-23(26)28/h16,19-22H,6-15,17H2,1-5H3/t19-,20-,21-,22+,25-,26+/m0/s1", "smiles": "CCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]4(C)CCC(=O)C=C14"}, {"compound_id": 3256173, "pref_name": "CEFOTIAM HEXETIL", "inchikey": "VVFDMWZLBPUKTD-ZKRNHDOASA-N", "inchi": "InChI=1S/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)/t15?,20-,23-/m1/s1", "smiles": "CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)Cc3csc(n3)N)CSc4nnnn4CCN(C)C)OC(=O)OC5CCCCC5"}, {"compound_id": 3251944, "pref_name": "2-NAPHTHALENAMINE, N-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-", "inchikey": "FRMDQIFINGQFGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N/c1-23(2,3)17-24(4,5)20-11-14-21(15-12-20)25-22-13-10-18-8-6-7-9-19(18)16-22/h6-16,25H,17H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(Nc2cc3c(cccc3)cc2)cc1"}, {"compound_id": 3207451, "pref_name": "2,4,6-TRIS(DIMETHYLAMINO)PHENOL", "inchikey": "KCAMLFCTSSYIFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N3O/c1-13(2)9-7-10(14(3)4)12(16)11(8-9)15(5)6/h7-8,16H,1-6H3", "smiles": "CN(C)c1cc(N(C)C)c(O)c(c1)N(C)C"}, {"compound_id": 2319223, "pref_name": "OLEOYL", "inchikey": "WRGQSWVCFNIUNZ-MDZDMXLPSA-N", "inchi": "InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)O"}, {"compound_id": 3435189, "pref_name": "CIS-1-((1,3-DIOXOLAN-4-YL)METHYL)-8-NITRO-6-PROPYL-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-C]PYRIMIDINE", "inchikey": "RIMUZZPFGSPKIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N4O4/c1-2-3-14-7-12(17(18)19)13-15(4-5-16(13)9-14)6-11-8-20-10-21-11/h11H,2-10H2,1H3", "smiles": "CCCN1CN2CCN(CC3COCO3)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3254516, "pref_name": "APOMORPHINE HYDROCHLORIDE HYDRATE", "inchikey": "CXWQXGNFZLHLHQ-DPFCLETOSA-N", "inchi": "InChI=1S/2C17H17NO2.2ClH.H2O/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;/h2*2-6,13,19-20H,7-9H2,1H3;2*1H;1H2/t2*13-;;;/m11.../s1", "smiles": "O.Cl.Cl.CN1CCC2=CC=CC3=C2[C@H]1CC1=C3C(O)=C(O)C=C1.CN1CCC2=CC=CC3=C2[C@H]1CC1=C3C(O)=C(O)C=C1"}, {"compound_id": 3243503, "pref_name": "MONODESMETHYLDIPHENHYDRAMINE", "inchikey": "AGSLYHYWLYGAOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3", "smiles": "CNCCOC(c1ccccc1)c1ccccc1"}, {"compound_id": 3245680, "pref_name": "1,1'-(9H-FLUORENE-2,7-DIYL)BIS[2-(DIETHYLAMINO)ETHAN-1-ONE DIHYDROCHLORIDE", "inchikey": "ZBWLEOLVPZGHOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N2O2/c1-5-26(6-2)16-24(28)18-9-11-22-20(13-18)15-21-14-19(10-12-23(21)22)25(29)17-27(7-3)8-4/h9-14H,5-8,15-17H2,1-4H3", "smiles": "[Cl-].[Cl-].CC[NH+](CC)CC(=O)c1ccc2c(Cc3cc(ccc23)C(=O)C[NH+](CC)CC)c1"}, {"compound_id": 3232167, "pref_name": "AMIDANTEL", "inchikey": "MKFMTNNOZQXQBP-GXDHUFHOSA-N", "inchi": "InChI=1S/C13H19N3O2/c1-10(16(2)3)14-11-5-7-12(8-6-11)15-13(17)9-18-4/h5-8H,9H2,1-4H3,(H,15,17)/b14-10+", "smiles": "[Cl-].COCC(=O)Nc1ccc(NC(=C)[NH+](C)C)cc1"}, {"compound_id": 3459979, "pref_name": "(2Z,4Z)-8-METHOXY-N-(2,4-DIMETHYLPHENYL)-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "TWGFLJIJWOXYBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4OS/c1-12-4-6-17(13(2)8-12)23-20-24-21-11-15-9-14-10-16(25-3)5-7-18(14)22-19(15)26-20/h4-11H,1-3H3,(H,23,24)", "smiles": "COc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4ccc(C)cc4C"}, {"compound_id": 3459048, "pref_name": "2-CHLORO-N-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)-3-PHENYLACRYLAMIDE", "inchikey": "CSARMSQKTOFKTR-PTNGSMBKSA-N", "inchi": "InChI=1S/C18H14ClN3O2/c1-12-20-16-10-6-5-9-14(16)18(24)22(12)21-17(23)15(19)11-13-7-3-2-4-8-13/h2-11H,1H3,(H,21,23)/b15-11-", "smiles": "CC1=Nc2ccccc2C(=O)N1NC(=O)\\C(=C\\c3ccccc3)\\Cl"}, {"compound_id": 3457347, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-2-METHYLBENZENE SULFONAMIDE", "inchikey": "QINVTIZSPRIXPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26FN3O5S/c1-16-4-2-3-5-20(16)33(30,31)26-18-10-12-23(13-11-18)21(28)27(22(29)25-23)14-15-32-19-8-6-17(24)7-9-19/h2-9,18,26H,10-15H2,1H3,(H,25,29)", "smiles": "Cc1ccccc1S(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc4ccc(F)cc4)C3=O"}, {"compound_id": 3224914, "pref_name": "FLUPRANONE", "inchikey": "MBAQRSKEYXLLNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24FN3O2/c1-15-19(14-22-24(15)12-13-25)20(26)8-11-23-9-6-17(7-10-23)16-2-4-18(21)5-3-16/h2-6,14,25H,7-13H2,1H3", "smiles": "Cc1n(CCO)ncc1C(=O)CCN2CCC(=CC2)c3ccc(F)cc3"}, {"compound_id": 3442819, "pref_name": "4-ACETYL-2-(4'-CARBOXY)PHENYL-5-METHYL-1-VINYL-2,3-DIHYDRO-1H-1,2,3-TRIAZOLE", "inchikey": "HVQFQHFMAPIPBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O3/c1-4-16-9(2)13(10(3)18)15-17(16)12-7-5-11(6-8-12)14(19)20/h4-8,15H,1H2,2-3H3,(H,19,20)", "smiles": "CC(=O)C1=C(C)N(C=C)N(N1)c2ccc(cc2)C(=O)O"}, {"compound_id": 3439530, "pref_name": "2-(3-(2-(DIMETHYLAMINO)ETHYLTHIO)-1H-1,2,4-TRIAZOL-5-YL)PHENOL", "inchikey": "YPHDDTWLUWJZGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4OS/c1-16(2)7-8-18-12-13-11(14-15-12)9-5-3-4-6-10(9)17/h3-6,17H,7-8H2,1-2H3,(H,13,14,15)", "smiles": "CN(C)CCSc1n[nH]c(n1)c2ccccc2O"}, {"compound_id": 3435261, "pref_name": "5-METHYL-3-(P-TOLYLDISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "WEYYZZQXIWRLNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3S2/c1-7-3-5-9(6-4-7)14-15-10-11-8(2)12-13-10/h3-6H,1-2H3,(H,11,12,13)", "smiles": "Cc1ccc(SSc2n[nH]c(C)n2)cc1"}, {"compound_id": 3254095, "pref_name": "DIPALMITOYLPHOSPHATIDYLSERINE", "inchikey": "KLFKZIQAIPDJCW-HTIIIDOHSA-N", "inchi": "InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/t34?,35-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3208144, "pref_name": "(R*,R*)-(1)-2-NITRO-1-PHENYLPROPANE-1,3-DIOL", "inchikey": "KAPBNJZOLYDLQK-IUCAKERBSA-N", "inchi": "InChI=1S/C9H11NO4/c11-6-8(10(13)14)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6H2/t8-,9-/m0/s1", "smiles": "OC[C@@H]([C@@H](O)c1ccccc1)[N+](=O)[O-]"}, {"compound_id": 3254064, "pref_name": "CIS-2,3-DIVINYLOXIRANE", "inchikey": "WVLXAFYCRVAZSM-OLQVQODUSA-N", "inchi": "InChI=1/C6H8O/c1-3-5-6(4-2)7-5/h3-6H,1-2H2", "smiles": "O1C(C=C)C1C=C"}, {"compound_id": 3256839, "pref_name": "3-PENTADECYLCATECHOL", "inchikey": "DQTMTQZSOJMZSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3", "smiles": "CCCCCCCCCCCCCCCC1=C(O)C(O)=CC=C1"}, {"compound_id": 3193256, "pref_name": "DODECYLOCTAETHYLENEGLYCOL MONOETHER", "inchikey": "YYELLDKEOUKVIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3193220, "pref_name": "PERFLUOROPERHYDROBENZYL TETRALIN", "inchikey": "DFGLLDMCDAKADU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17F30/c18-1-2(19,9(30,31)14(40,41)13(38,39)8(1,28)29)7(26,27)10(32,33)3(20,5(1,22)23)6(24,25)4(21)11(34,35)15(42,43)17(46,47)16(44,45)12(4,36)37", "smiles": "FC(F)(C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F"}, {"compound_id": 3441086, "pref_name": "3-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)QUINOLINE", "inchikey": "YMTHXWLMQGLXOG-GXDHUFHOSA-N", "inchi": "InChI=1S/C14H14N4O2/c19-18(20)10-14-15-5-6-17(14)9-11-7-12-3-1-2-4-13(12)16-8-11/h1-4,7-8,10,15H,5-6,9H2/b14-10+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2cnc3ccccc3c2"}, {"compound_id": 3231154, "pref_name": "2,3,6-TRICHLOROTOLUENE", "inchikey": "UZYYBZNZSSNYSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3/c1-4-5(8)2-3-6(9)7(4)10/h2-3H,1H3", "smiles": "Cc1c(Cl)ccc(Cl)c1Cl"}, {"compound_id": 3436458, "pref_name": "3-(5-BROMO-1,3-BENZOTHIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "GEBYYXOTMAAAAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12BrN3OS/c22-14-10-11-18-17(12-14)24-21(27-18)25-19(13-6-2-1-3-7-13)23-16-9-5-4-8-15(16)20(25)26/h1-12H", "smiles": "Brc1ccc2sc(nc2c1)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3429860, "pref_name": "(4-(BIS(4-FLUOROPHENYL)METHYL)PIPERAZIN-1-YL)-(4-METHYLBENZYL)-METHANONE ", "inchikey": "IHOKYPNHLGXQFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24F2N2O/c1-18-2-4-21(5-3-18)25(30)29-16-14-28(15-17-29)24(19-6-10-22(26)11-7-19)20-8-12-23(27)13-9-20/h2-13,24H,14-17H2,1H3", "smiles": "Cc1ccc(cc1)C(=O)N2CCN(CC2)C(c3ccc(F)cc3)c4ccc(F)cc4"}, {"compound_id": 3223968, "pref_name": "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-ICOSAFLUORO-11-(VINYLOXY)UNDECANE", "inchikey": "UBJGZTCVIFHNPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6F20O/c1-2-34-3-5(16,17)7(20,21)9(24,25)11(28,29)13(32,33)12(30,31)10(26,27)8(22,23)6(18,19)4(14)15/h2,4H,1,3H2", "smiles": "C(OC=C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3223207, "pref_name": "2-(METHOXYMETHYL)-3-(3,4,5-TRIMETHOXYPHENYL)ACRYLONITRILE", "inchikey": "RMKSZKNEPFLURM-VZUCSPMQSA-N", "inchi": "InChI=1/C14H17NO4/c1-16-9-11(8-15)5-10-6-12(17-2)14(19-4)13(7-10)18-3/h5-7H,9H2,1-4H3", "smiles": "N#CC(=CC1=CC(OC)=C(OC)C(OC)=C1)COC"}, {"compound_id": 3204688, "pref_name": "1-BENZYL-4-(DIMETHYLAMMONIO)PIPERIDINIUM DICHLORIDE", "inchikey": "ZBYVFAJAGLLMEO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N2.2ClH/c1-15(2)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13;;/h3-7,14H,8-12H2,1-2H3;2*1H", "smiles": "[Cl-].[Cl-].C=1C=CC(=CC1)C[NH+]2CCC(CC2)[NH+](C)C"}, {"compound_id": 2123576, "pref_name": "DACOMITINIB", "inchikey": "LVXJQMNHJWSHET-AATRIKPKSA-N", "inchi": "InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+", "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1"}, {"compound_id": 3438697, "pref_name": "1-(1-CARBOXY-3-METHYLBUTYL)-6,8-DIFLUORO-7-(4-METHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "ZFDCSZZHNFGOBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25F2N3O5/c1-11(2)8-15(21(30)31)26-10-13(20(28)29)19(27)12-9-14(22)18(16(23)17(12)26)25-6-4-24(3)5-7-25/h9-11,15H,4-8H2,1-3H3,(H,28,29)(H,30,31)", "smiles": "CC(C)CC(N1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c12)C(=O)O"}, {"compound_id": 3212405, "pref_name": "2,3-DIHYDROXY-P-ANISIC ACID", "inchikey": "YGDRPEIHNMXLJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O5/c1-13-5-3-2-4(8(11)12)6(9)7(5)10/h2-3,9-10H,1H3,(H,11,12)", "smiles": "COc1c(O)c(O)c(cc1)C(=O)O"}, {"compound_id": 3210856, "pref_name": "METHYL 3-OXOISOBUTYRATE", "inchikey": "HWYJZXYVLPKDLM-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O3/c1-4(3-6)5(7)8-2/h3-4H,1-2H3", "smiles": "O=CC(C(=O)OC)C"}, {"compound_id": 3217963, "pref_name": "S-(ALACHLOR)GLUTATHIONE", "inchikey": "WAAUWKSMOLRUDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H36N4O8S/c1-4-15-7-6-8-16(5-2)22(15)28(14-36-3)20(30)13-37-12-18(23(33)26-11-21(31)32)27-19(29)10-9-17(25)24(34)35/h6-8,17-18H,4-5,9-14,25H2,1-3H3,(H,26,33)(H,27,29)(H,31,32)(H,34,35)", "smiles": "CCc1cccc(CC)c1N(COC)C(=O)CSCC(C(=NCC(=O)O)O)N=C(CCC(C(=O)O)N)O"}, {"compound_id": 3441650, "pref_name": "4-METHOXY-BENZENESULFONIC ACID 2-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER", "inchikey": "SQKDDQMUCAKZAF-UETAZDHZSA-N", "inchi": "InChI=1S/C36H33ClO12S/c1-41-22-9-11-23(12-10-22)50(39,40)49-27-8-6-5-7-20(27)17-45-33-25-16-29-28(47-19-48-29)15-24(25)32(36(37)26(33)18-46-35(36)38)21-13-30(42-2)34(44-4)31(14-21)43-3/h5-16,26,32-33H,17-19H2,1-4H3/t26-,32-,33+,36-/m1/s1", "smiles": "COc1ccc(cc1)S(=O)(=O)Oc2ccccc2CO[C@@H]3[C@H]4COC(=O)[C@]4(Cl)[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36"}, {"compound_id": 3249861, "pref_name": "NICANDRENONE ", "inchikey": "PWHVEHULNLETOV-MVFMJHTJSA-N", "inchi": "InChI=1S/C28H34O6/c1-14(19-13-25(2)27(4,34-25)24(30)32-19)15-7-9-17-16(12-15)8-10-18-21(17)22-23(33-22)28(31)11-5-6-20(29)26(18,28)3/h5-7,9,12,14,18-19,21-24,30-31H,8,10-11,13H2,1-4H3/t14-,18-,19+,21-,22-,23-,24+,25-,26-,27+,28-/m0/s1", "smiles": "C[C@H](C1C[C@]2([C@](O2)([C@@H](O1)O)C)C)C3=CC4=C(C=C3)[C@H]5[C@H](CC4)[C@]6(C(=O)C=CC[C@@]6([C@@H]7[C@H]5O7)O)C"}, {"compound_id": 3429082, "pref_name": "2-[3-(1-DIETHYLAMINO-ETHYL)-PHENOXY]-5,6-DIMETHOXY-INDAN-1-ONE ", "inchikey": "YSIMPMRBLCPSEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO4/c1-6-24(7-2)15(3)16-9-8-10-18(11-16)28-22-13-17-12-20(26-4)21(27-5)14-19(17)23(22)25/h8-12,14-15,22H,6-7,13H2,1-5H3", "smiles": "CCN(CC)C(C)c1cccc(OC2Cc3cc(OC)c(OC)cc3C2=O)c1"}, {"compound_id": 2123158, "pref_name": "BENOXINATE HYDROCHLORIDE", "inchikey": "PRGUDWLMFLCODA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H", "smiles": "CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl"}, {"compound_id": 3238696, "pref_name": "(9BS)-2,6-DIACETYL-7,9-DIHYDROXY-8,9B-DIMETHYL(2H,9BH)-DIBENZOFURAN-1,3-DIONE", "inchikey": "CUCUKLJLRRAKFN-KKIBXBACSA-N", "inchi": "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11?,18-/m1/s1", "smiles": "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O;CC(=O)C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O"}, {"compound_id": 3434418, "pref_name": "CARABRYL 4-CHLOROBENZOATE", "inchikey": "XEJNXZYTKIBJRQ-VPTZSQRWSA-N", "inchi": "InChI=1S/C22H25ClO4/c1-12(26-21(25)14-5-7-15(23)8-6-14)4-9-17-18-10-16-13(2)20(24)27-19(16)11-22(17,18)3/h5-8,12,16-19H,2,4,9-11H2,1,3H3/t12?,16-,17?,18+,19-,22-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4ccc(Cl)cc4"}, {"compound_id": 3232876, "pref_name": "C.I. DISPERSE BLUE 79", "inchikey": "VQIRFOAILLIZOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27BrN6O10/c1-5-39-23-13-20(27-28-24-18(25)10-17(30(35)36)11-22(24)31(37)38)19(26-14(2)32)12-21(23)29(6-8-40-15(3)33)7-9-41-16(4)34/h10-13H,5-9H2,1-4H3,(H,26,32)", "smiles": "CCOc1c(cc(NC(=O)C)c(c1)N=Nc1cc(cc(c1Br)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C"}, {"compound_id": 3458907, "pref_name": "7-(2-CHLORO-8-METHYLQUINOLIN-4-YLOXY)-4-METHYL-2H-CHROMEN-2-ONE", "inchikey": "DTYWOEVDFAUQSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClNO3/c1-11-4-3-5-15-17(10-18(21)22-20(11)15)24-13-6-7-14-12(2)8-19(23)25-16(14)9-13/h3-10H,1-2H3", "smiles": "CC1=CC(=O)Oc2cc(Oc3cc(Cl)nc4c(C)cccc34)ccc12"}, {"compound_id": 3447205, "pref_name": "1-[1-(3,5-DICHLOROPHENYL)-1-METHYLETHYL]-4-METHYL-3-PHENYL-3-PYRROLIN-2-ONE", "inchikey": "WJIMMYOQYYMXRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19Cl2NO/c1-13-12-23(19(24)18(13)14-7-5-4-6-8-14)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3", "smiles": 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2'-[4-[[2,6-DIHYDROXY-3-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]PHENYL]-6-METHYL[2,6'-BIBENZOTHIAZOLE]-7-SULPHONATE", "inchikey": "RZGZQZPIIISJQH-UHFFFAOYSA-L", "inchi": "InChI=1/C33H22N6O8S4.2Na/c1-17-2-12-25-30(31(17)51(45,46)47)49-33(35-25)19-5-13-23-27(16-19)48-32(34-23)18-3-6-20(7-4-18)37-39-28-26(40)15-14-24(29(28)41)38-36-21-8-10-22(11-9-21)50(42,43)44;;/h2-16,40-41H,1H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(O)C(N=NC3=CC=C(C=C3)C4=NC5=CC=C(C=C5S4)C6=NC=7C=CC(=C(C7S6)S(=O)(=O)[O-])C)=C2O)C=C1"}, {"compound_id": 3254718, "pref_name": "51-HYDROXY-CIGUATOXIN 3C", "inchikey": "ZTZIBNUSGFFVMD-UWUFDLAESA-N", "inchi": 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3261833, "pref_name": "BENZENAMINE, 4,4'-(1,3,4-OXADIAZOLE-2,5-DIYL)BIS[N,N-DIETHYL-", "inchikey": "UZGVMZRBRRYLIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N4O/c1-5-25(6-2)19-13-9-17(10-14-19)21-23-24-22(27-21)18-11-15-20(16-12-18)26(7-3)8-4/h9-16H,5-8H2,1-4H3", "smiles": "CCN(CC)c1ccc(cc1)c1nnc(o1)c1ccc(cc1)N(CC)CC"}, {"compound_id": 3428738, "pref_name": "METHYL P-HYDROXYCINNAMATE", "inchikey": "NITWSHWHQAQBAW-QPJJXVBHSA-N", "inchi": "InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+", "smiles": "COC(=O)\\C=C\\c1ccc(O)cc1"}, {"compound_id": 3202077, "pref_name": "DISODIUM 7-[[4-[[2-METHYL-4-[(4-NITROBENZOYL)AMINO]PHENYL]AZO]PHENYL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "YCJWJPQJBNUPKK-UHFFFAOYSA-L", "inchi": "InChI=1/C30H22N6O9S2.2Na/c1-18-14-23(31-30(37)19-3-11-25(12-4-19)36(38)39)10-13-28(18)35-33-22-8-6-21(7-9-22)32-34-24-5-2-20-15-26(46(40,41)42)17-29(27(20)16-24)47(43,44)45;;/h2-17H,1H3,(H,31,37)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2", "smiles": 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"KYBDAUNESKLXAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-17-19-21-23-29-25(27)26(28)30-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCCC"}, {"compound_id": 3248452, "pref_name": "BUTANAMIDE, 4-HYDROXY-N-(2-HYDROXYETHYL)-N-METHYL-", "inchikey": "DORXJCORWAVZTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO3/c1-8(4-6-10)7(11)3-2-5-9/h9-10H,2-6H2,1H3", "smiles": "CN(CCO)C(=O)CCCO"}, {"compound_id": 3229463, "pref_name": "ACETIC ACID, (P-TOLYL)-", "inchikey": "GXXXUZIRGXYDFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)", "smiles": "Cc1ccc(CC(=O)[O-])cc1"}, {"compound_id": 3209999, "pref_name": "10,10'-(1,2-ETHANEDIYLIDENE)BIS[2-CHLOROANTHRACEN-9(10H)-ONE]", "inchikey": "KWZGLPQTVVGILR-UHFFFAOYSA-N", "inchi": "InChI=1/C30H16Cl2O2/c31-17-9-11-23-21(19-5-1-3-7-25(19)29(33)27(23)15-17)13-14-22-20-6-2-4-8-26(20)30(34)28-16-18(32)10-12-24(22)28/h1-16H", "smiles": "O=C1C=2C=CC=CC2C(=CC=C3C=4C=CC=CC4C(=O)C5=CC(Cl)=CC=C35)C6=CC=C(Cl)C=C16"}, {"compound_id": 3233350, "pref_name": "PROPANOYL CHLORIDE, 3-CHLORO-", "inchikey": "INUNLMUAPJVRME-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Cl2O/c4-2-1-3(5)6/h1-2H2", "smiles": "ClCCC(Cl)=O"}, {"compound_id": 3202736, "pref_name": "4-BROMO-ALPHA-METHYLBENZYL ALCOHOL", "inchikey": "XTDTYSBVMBQIBT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3", "smiles": "BrC1=CC=C(C=C1)C(O)C"}, {"compound_id": 2127054, "pref_name": "IROFULVEN", "inchikey": "NICJCIQSJJKZAH-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1", "smiles": "CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1"}, {"compound_id": 3436268, "pref_name": "2-[5-(2,5-DIMETHOXYPHENYL)-[1,2,4]OXADIAZOL-3-YL]-PYRIDINE", "inchikey": "JCNIDKOBQNRWEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O3/c1-19-10-6-7-13(20-2)11(9-10)15-17-14(18-21-15)12-5-3-4-8-16-12/h3-9H,1-2H3", "smiles": "COc1ccc(OC)c(c1)c2onc(n2)c3ccccn3"}, {"compound_id": 3238652, "pref_name": "1-FLUOROBUTANE", "inchikey": "FCBJLBCGHCTPAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9F/c1-2-3-4-5/h2-4H2,1H3", "smiles": "FCCCC"}, {"compound_id": 3453450, "pref_name": "ETHYL 3-(4-CHLOROPHENYL)ACRYLATE", "inchikey": "MHZFMMSRIDAQIB-VMPITWQZSA-N", "inchi": "InChI=1S/C11H11ClO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2H2,1H3/b8-5+", "smiles": "CCOC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3448209, "pref_name": "2,2-DICHLORO-1-ETHYL-N-ISOPROPYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "MISGYOHQVPVOLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17Cl2NO/c1-5-9(7(4)10(9,11)12)8(14)13-6(2)3/h6-7H,5H2,1-4H3,(H,13,14)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)C"}, {"compound_id": 3442134, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(2,5-DICHLOROPHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "LGAZYIUDPGPGNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8BrCl3N4O/c16-13-7-12(23(22-13)14-10(19)2-1-5-20-14)15(24)21-11-6-8(17)3-4-9(11)18/h1-7H,(H,21,24)", "smiles": "Clc1ccc(Cl)c(NC(=O)c2cc(Br)nn2c3ncccc3Cl)c1"}, {"compound_id": 3259459, "pref_name": "TRIS(1-METHYLETHYL)-1,1'-BIPHENYL", "inchikey": "YYPREIDXIAUZRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28/c1-14(2)17-10-7-8-11-20(17)21-18(15(3)4)12-9-13-19(21)16(5)6/h7-16H,1-6H3", "smiles": "CC(C)c1ccccc1-c1c(cccc1C(C)C)C(C)C"}, {"compound_id": 3195068, "pref_name": "3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPYL (R)-12-HYDROXYOLEATE", "inchikey": "LWVWRVPXEAYXDT-ZDKIGPTLSA-N", "inchi": "InChI=1/C23H44O6/c1-2-3-4-11-14-21(27)15-12-9-7-5-6-8-10-13-16-22(28)29-20-23(17-24,18-25)19-26/h9,12,21,24-27H,2-8,10-11,13-20H2,1H3", "smiles": "O=C(OCC(CO)(CO)CO)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3227927, "pref_name": "5-CYCLOHEXYL-1,4-METHYLHEXAN-3-ONE", "inchikey": "BKNZWMVEUZEDOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c1-3-4-10-13(14)11(2)12-8-6-5-7-9-12/h11-12H,3-10H2,1-2H3", "smiles": "CCCCC(=O)C(C)C1CCCCC1"}, {"compound_id": 3433173, "pref_name": "(E)-1-(1-PIPERIDINYL)-3-[4-(TRIFLUOROMETHOXY)PHENYL]-2-PROPEN-1-ONE", "inchikey": "NQGJZABQSUETFN-RMKNXTFCSA-N", "inchi": "InChI=1S/C15H16F3NO2/c16-15(17,18)21-13-7-4-12(5-8-13)6-9-14(20)19-10-2-1-3-11-19/h4-9H,1-3,10-11H2/b9-6+", "smiles": "FC(F)(F)Oc1ccc(\\C=C\\C(=O)N2CCCCC2)cc1"}, {"compound_id": 3209766, "pref_name": "4-(4-PENTYLCYCLOHEXYL)PHENYL 4'-PROPYL[1,1'-BI(CYCLOHEXANE)]-4-CARBOXYLATE", "inchikey": "HNSOCAVSNSWNJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H52O2/c1-3-5-6-8-26-11-15-28(16-12-26)30-21-23-32(24-22-30)35-33(34)31-19-17-29(18-20-31)27-13-9-25(7-4-2)10-14-27/h21-29,31H,3-20H2,1-2H3/t25-,26-,27-,28+,29-,31-", "smiles": "CCCCCC1CCC(CC1)C1=CC=C(OC(=O)C2CCC(CC2)C2CCC(CCC)CC2)C=C1"}, {"compound_id": 3451281, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(4-ETHOXYPHENYL)ACETAMIDE", "inchikey": "HWIYLWQMKXRBBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H45N7O2/c1-6-42-29-13-11-28(12-14-29)35-30(41)17-34-27-9-7-26(8-10-27)31-36-32(39-18-22(2)15-23(3)19-39)38-33(37-31)40-20-24(4)16-25(5)21-40/h7-14,22-25,34H,6,15-21H2,1-5H3,(H,35,41)", "smiles": "CCOc1ccc(NC(=O)CNc2ccc(cc2)c3nc(nc(n3)N4CC(C)CC(C)C4)N5CC(C)CC(C)C5)cc1"}, {"compound_id": 3216929, "pref_name": "N-BENZYLPROPANE-1,3-DIAMINE", "inchikey": "RFLHDXQRFPJPRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9,11H2", "smiles": "NCCCNCc1ccccc1"}, {"compound_id": 3431828, "pref_name": "1R-(+)-ALPHA-PINENE", "inchikey": "GRWFGVWFFZKLTI-RKDXNWHRSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1", "smiles": "CC1=CC[C@@H]2C[C@H]1C2(C)C"}, {"compound_id": 3213582, "pref_name": "LEUCOMYCIN V, 3-ACETATE 4B-(3-METHYLBUTANOATE) 9-PROPANOATE", "inchikey": "NVBREHSOJSEKBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H73NO16/c1-13-34(49)59-32-18-16-14-15-17-27(5)55-36(51)23-33(58-30(8)48)42(54-12)41(31(19-20-47)22-26(32)4)62-44-39(52)38(46(10)11)40(28(6)57-44)61-37-24-45(9,53)43(29(7)56-37)60-35(50)21-25(2)3/h14-16,18,20,25-29,31-33,37-44,52-53H,13,17,19,21-24H2,1-12H3", "smiles": "CCC(=O)OC1C=C/C=CCC(C)OC(=O)CC(OC(C)=O)C(OC)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(C2O)N(C)C)C(CC=O)CC1C"}, {"compound_id": 3443847, "pref_name": "3-(4'-METHOXYPHENYL)-1-[3-(4-METHOXYPHENYL)-3,4-DIHYDRO-2H-BENZO[E][1,3]OXAZINE-6-YL]-PROPENONE", "inchikey": "MQBMGJCEPAHZKM-WLRTZDKTSA-N", "inchi": "InChI=1S/C25H23NO4/c1-28-22-9-3-18(4-10-22)5-13-24(27)19-6-14-25-20(15-19)16-26(17-30-25)21-7-11-23(29-2)12-8-21/h3-15H,16-17H2,1-2H3/b13-5+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc3OCN(Cc3c2)c4ccc(OC)cc4)cc1"}, {"compound_id": 3443629, "pref_name": "4-(2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "LILXRXMAYLRMKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O2S/c21-13-7-3-6-12-14(13)15(20-17(23)19-12)10-8-9-4-1-2-5-11(9)18-16(10)22/h1-2,4-5,8,15H,3,6-7H2,(H,18,22)(H2,19,20,23)", "smiles": "O=C1CCCC2=C1C(NC(=S)N2)C3=Cc4ccccc4NC3=O"}, {"compound_id": 3429794, "pref_name": "3,3',3'',3'''-(1,4-PHENYLENEBIS(METHANETRIYL))TETRAKIS(4,7-DIHYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "ONHNUQYOYCJHED-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H26O16/c45-19-5-9-23-27(13-19)57-41(53)33(37(23)49)31(34-38(50)24-10-6-20(46)14-28(24)58-42(34)54)17-1-2-18(4-3-17)32(35-39(51)25-11-7-21(47)15-29(25)59-43(35)55)36-40(52)26-12-8-22(48)16-30(26)60-44(36)56/h1-16,31-32,45-52H", "smiles": "OC1=C(C(C2=C(O)c3ccc(O)cc3OC2=O)c4ccc(cc4)C(C5=C(O)c6ccc(O)cc6OC5=O)C7=C(O)c8ccc(O)cc8OC7=O)C(=O)Oc9cc(O)ccc19"}, {"compound_id": 3257925, "pref_name": "OCTADECANE, 1,1'-[METHYLENEBIS(OXY)]BIS-", "inchikey": "WXZWIPLBXXXGGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H76O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3201184, "pref_name": "TETRAFLUOROTEREPHTHALONITRILE", "inchikey": "PCRSJGWFEMHHEW-UHFFFAOYSA-N", "inchi": "InChI=1/C8F4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11", "smiles": "N#CC1=C(F)C(F)=C(C#N)C(F)=C1F"}, {"compound_id": 3458574, "pref_name": "1-(CYCLOHEXYLMETHOXY)-5-ETHYL-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "QKILYNZGKBXZFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O2S2/c1-2-16-17(22)20-19(24)21(23-13-14-9-5-3-6-10-14)18(16)25-15-11-7-4-8-12-15/h4,7-8,11-12,14H,2-3,5-6,9-10,13H2,1H3,(H,20,22,24)", "smiles": "CCC1=C(Sc2ccccc2)N(OCC3CCCCC3)C(=S)NC1=O"}, {"compound_id": 3427922, "pref_name": "N-(3-((6-CHLOROPYRIDIN-3-YL)METHYL)THIAZOL-2(3H)-YLIDENE)NITRAMIDE ", "inchikey": "AOOOIKZSTAKHBL-XFXZXTDPSA-N", "inchi": "InChI=1S/C9H7ClN4O2S/c10-8-2-1-7(5-11-8)6-13-3-4-17-9(13)12-14(15)16/h1-5H,6H2/b12-9-", "smiles": "[O-][N+](=O)\\N=C\\1/SC=CN1Cc2ccc(Cl)nc2"}, {"compound_id": 3209922, "pref_name": "ALPHA-NAPHYLISOTHIOCYANATE", "inchikey": "JBDOSUUXMYMWQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H", "smiles": "S=C=Nc1cccc2c1cccc2"}, {"compound_id": 3227849, "pref_name": "(3-CHLORO-2-HYDROXYPROPYL)DIMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "QKVJMFRCFAEEQY-UHFFFAOYSA-M", "inchi": "InChI=1/C11H21ClNO3.ClH/c1-9(2)11(15)16-6-5-13(3,4)8-10(14)7-12;/h10,14H,1,5-8H2,2-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](C)(C)CC(O)CCl)C(=C)C"}, {"compound_id": 3210384, "pref_name": "SILDENAFIL N-OXIDE", "inchikey": "JQGFLCMKCZPSEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N6O5S/c1-5-7-17-19-20(26(3)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)33-6-2)34(31,32)27-10-12-28(4,30)13-11-27/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)", "smiles": "CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(=O)(CC1)C)C"}, {"compound_id": 3233837, "pref_name": "2,6-DIBROMO-1H-PURINE", "inchikey": "YPFDNCJJFMAZPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2Br2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)", "smiles": "Brc1nc2c([nH]cn2)c(Br)n1"}, {"compound_id": 3451062, "pref_name": "(1S,2S,5S,6R,7R,9S,10R,11S,12R,15Z)-2,6,9,11-TETRAHYDROXY-15-(HYDROXYIMINO)-1,5,10-TRIMETHYL-13-OXO-11-(PROPAN-2-YL)-8-OXATETRACYCLO[7.4.1.1^{7,10}.0^{2,7}]PENTADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "CDMCIBBWQBUZLK-PMFKMTOYSA-N", "inchi": "InChI=1S/C25H34N2O9/c1-12(2)24(33)17(35-18(30)14-7-6-10-26-14)16(29)20(4)11-23(32)21(24,5)19(27-34)25(36-23)15(28)13(3)8-9-22(20,25)31/h6-7,10,12-13,15,17,26,28,31-34H,8-9,11H2,1-5H3/b27-19-/t13-,15+,17-,20+,21-,22-,23-,24+,25-/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)C(=O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)\\C(=N/O)\\[C@]14C"}, {"compound_id": 3211934, "pref_name": "4-N-HEPTYLOXYPHENOL", "inchikey": "HZBABTUFXQLADL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3", "smiles": "CCCCCCCOc1ccc(O)cc1"}, {"compound_id": 3195041, "pref_name": "3-PHENYLALLYL 2-METHYLBUTYRATE", "inchikey": "OQFRRXKRZQFDEI-JXMROGBWSA-N", "inchi": "InChI=1/C14H18O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h4-10,12H,3,11H2,1-2H3", "smiles": "O=C(OCC=CC=1C=CC=CC1)C(C)CC"}, {"compound_id": 3236413, "pref_name": "PROPANENITRILE, 3,3'-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL]IMINO]BIS-", "inchikey": "MUERWWKQVXXPML-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N6O2/c19-16-11-15(26(27)28)12-17(20)18(16)24-23-13-3-5-14(6-4-13)25(9-1-7-21)10-2-8-22/h3-6,11-12H,1-2,9-10H2/b24-23+", "smiles": "[O-][N+](=O)c1cc(Cl)c(N=Nc2ccc(cc2)N(CCC#N)CCC#N)c(Cl)c1"}, {"compound_id": 3460990, "pref_name": "CATECHIN PENTAACETATE", "inchikey": "BKYWAYNSDFXIPL-LOSJGSFVSA-N", "inchi": "InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25+/m0/s1", "smiles": "CC(=O)O[C@H]1Cc2c(OC(=O)C)cc(OC(=O)C)cc2O[C@@H]1c3ccc(OC(=O)C)c(OC(=O)C)c3"}, {"compound_id": 3200564, "pref_name": "ISOPENTYL P-TOLYL ETHER", "inchikey": "BGMZYLDJORRZMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-10(2)8-9-13-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3", "smiles": "CC(C)CCOc1ccc(C)cc1"}, {"compound_id": 3248476, "pref_name": "4-PENTYL-4'-PROPYL-1,1'-BI(CYCLOHEXANE)", "inchikey": "KDVKBFMGDZIYON-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38/c1-3-5-6-8-18-11-15-20(16-12-18)19-13-9-17(7-4-2)10-14-19/h17-20H,3-16H2,1-2H3/t17-,18-,19+,20+", "smiles": "CCCCCC1CCC(CC1)C1CCC(CCC)CC1"}, {"compound_id": 3244808, "pref_name": "1,6-DIISOCYANATOHEXANE", "inchikey": "RRAMGCGOFNQTLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2", "smiles": "O=C=NCCCCCCN=C=O"}, {"compound_id": 3257355, "pref_name": "1-NAPHTHALENOL, 4-[(4-NITROPHENYL)AZO]-", "inchikey": "MDLLSWJQIIAUQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3O3/c20-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)19(21)22/h1-10,17H/b18-15+", "smiles": "[O-][N+](=O)c1ccc(N/N=C/2C=CC(=O)c3ccccc23)cc1"}, {"compound_id": 3459233, "pref_name": "7-(4-METHYLPHENYL)-9-PHENYL-7H-PYRROLO[3,2-E][1,2,4]TRIAZOLO[4,3-C]PYRIMIDINE", "inchikey": "MSKLXHAHPBKODC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N5/c1-14-7-9-16(10-8-14)25-11-17(15-5-3-2-4-6-15)18-19(25)21-12-24-13-22-23-20(18)24/h2-13,18-19H,1H3", "smiles": "Cc1ccc(cc1)N2C=C(C3C2N=Cn4cnnc34)c5ccccc5"}, {"compound_id": 3228675, "pref_name": "[2S-[2?,5?,6?(S*)]]-6-[[[[(4-ETHYL-2,3-DIOXOPIPERAZIN-1-YL)CARBONYL]AMINO]PHENYLACETYL]AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID", "inchikey": "IVBHGBMCVLDMKU-ODCFSMADSA-N", "inchi": "InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14+,15-,20+/m1/s1", "smiles": "[Na+].CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C([O-])=O)c4ccccc4)C(=O)C1=O"}, {"compound_id": 3197150, "pref_name": "2,6-DIMETHYL-6-(4-METHYL-3-PENTENYL)BICYCLO[3.1.1]HEPT-2-ENE", "inchikey": "YMBFCQPIMVLNIU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3", "smiles": "C(=C(C)C)CCC1(C)C2C(=CCC1C2)C"}, {"compound_id": 3454235, "pref_name": "BENZOIC ACID N'-BENZOYL-N'-CYCLOHEXYL-HYDRAZIDE", "inchikey": "QNTKMJGJEUWGLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O2/c23-19(16-10-4-1-5-11-16)21-22(18-14-8-3-9-15-18)20(24)17-12-6-2-7-13-17/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H,21,23)", "smiles": "O=C(NN(C1CCCCC1)C(=O)c2ccccc2)c3ccccc3"}, {"compound_id": 3253861, "pref_name": "ISONICOTINALDEHYDE SEMICARBAZONE", "inchikey": "XONPOIORMOPYOE-BJMVGYQFSA-N", "inchi": "InChI=1/C7H8N4O/c8-7(12)11-10-5-6-1-3-9-4-2-6/h1-5H,(H3,8,11,12)", "smiles": "O=C(N)NN=CC=1C=CN=CC1"}, {"compound_id": 2321336, "pref_name": "GSK-945237", "inchikey": "SRICOHRDRMZREQ-MRXNPFEDSA-N", "inchi": "InChI=1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/t16-/m1/s1", "smiles": "O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(nn2)OCCO3)CC1"}, {"compound_id": 3257403, "pref_name": "1-[2-(DIMETHYLAMINO)ETHYL]-1-PHENYLINDAN-7-OL", "inchikey": "GVHLOYFXYLRLDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H23NO/c1-20(2)14-13-19(16-8-4-3-5-9-16)12-11-15-7-6-10-17(21)18(15)19/h3-10,21H,11-14H2,1-2H3", "smiles": "OC1=CC=CC2=C1C(C=3C=CC=CC3)(CC2)CCN(C)C"}, {"compound_id": 3454037, "pref_name": "DIETHYL 2,2'-(PROPANE-1,3-DIYLBIS(AZAN-1-YL-1-YLIDENE))BIS(4-AMINO-3-PHENYL-2,3-DIHYDROTHIAZOLE-5-CARBOXYLATE)", "inchikey": "BWRDDBNQYXUVJP-VUGPWPOLSA-N", "inchi": "InChI=1S/C27H30N6O4S2/c1-3-36-24(34)20-22(28)32(18-12-7-5-8-13-18)26(38-20)30-16-11-17-31-27-33(19-14-9-6-10-15-19)23(29)21(39-27)25(35)37-4-2/h5-10,12-15H,3-4,11,16-17,28-29H2,1-2H3/b30-26-,31-27-", "smiles": "CCOC(=O)C1=C(N)N(\\C(=N\\CCC\\N=C\\2/SC(=C(N)N2c3ccccc3)C(=O)OCC)\\S1)c4ccccc4"}, {"compound_id": 3231354, "pref_name": "2-(OCT-2-ENYL)CYCLOPENTAN-1-ONE", "inchikey": "QHEUOYOHVATZEB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14/h6-7,12H,2-5,8-11H2,1H3", "smiles": "O=C1CCCC1CC=CCCCCC"}, {"compound_id": 3242737, "pref_name": "1-(2-ISOCYANATOETHYL)NAPHTHALENE", "inchikey": "PUZZJOQLEUZSGS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11NO/c15-10-14-9-8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-9H2", "smiles": "O=C=NCCC1=CC=CC=2C=CC=CC21"}, {"compound_id": 3200504, "pref_name": "3-[M-[[2-(2,4-DI-TERT-PENTYLPHENOXY)BUTYRYL]AMINO]PHENYL]-N-(O-METHOXYPHENYL)-3-OXOPROPIONAMIDE", "inchikey": "MYERYINJLCIOKL-UHFFFAOYSA-N", "inchi": "InChI=1/C36H46N2O5/c1-9-30(43-31-20-19-25(35(4,5)10-2)22-27(31)36(6,7)11-3)34(41)37-26-16-14-15-24(21-26)29(39)23-33(40)38-28-17-12-13-18-32(28)42-8/h12-22,30H,9-11,23H2,1-8H3,(H,37,41)(H,38,40)", "smiles": "O=C(NC=1C=CC=CC1OC)CC(=O)C=2C=CC=C(C2)NC(=O)C(OC3=CC=C(C=C3C(C)(C)CC)C(C)(C)CC)CC"}, {"compound_id": 3449291, "pref_name": "4-(4-DECYL-2-FLUOROPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "JGYYZYCAEBMFPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30F3NO/c1-2-3-4-5-6-7-8-9-11-18-14-15-19(22(28)16-18)23-17-30-25(29-23)24-20(26)12-10-13-21(24)27/h10,12-16,23H,2-9,11,17H2,1H3", "smiles": "CCCCCCCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(F)c1"}, {"compound_id": 3457351, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-4-METHYLBENZENE SULFONAMIDE", "inchikey": "ZGBVMFIGBRKDIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26FN3O5S/c1-16-2-8-20(9-3-16)33(30,31)26-18-10-12-23(13-11-18)21(28)27(22(29)25-23)14-15-32-19-6-4-17(24)5-7-19/h2-9,18,26H,10-15H2,1H3,(H,25,29)", "smiles": "Cc1ccc(cc1)S(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc4ccc(F)cc4)C3=O"}, {"compound_id": 3217626, "pref_name": "3-HYDROXYMANDELIC ACID", "inchikey": "OLSDAJRAVOVKLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)", "smiles": "C1=CC(=CC(=C1)O)C(C(=O)O)O"}, {"compound_id": 3195328, "pref_name": "NIRVANOL N-GLUCURONIDE", "inchikey": "DODGRIDUNRFYLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O8/c1-2-17(8-6-4-3-5-7-8)15(25)19(16(26)18-17)13-11(22)9(20)10(21)12(27-13)14(23)24/h3-7,9-13,20-22H,2H2,1H3,(H,18,26)(H,23,24)", "smiles": "CCC1(c2ccccc2)C(=O)N(C2C(C(C(C(C(=O)O)O2)O)O)O)C(=N1)O"}, {"compound_id": 3193214, "pref_name": "2-METHOXYETHYL ISOTHIOCYANATE", "inchikey": "HTSAVXAFEVUJQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3", "smiles": "COCCN=C=S"}, {"compound_id": 2126748, "pref_name": "FLUOXETINE", "inchikey": "RTHCYVBBDHJXIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3", "smiles": "CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1"}, {"compound_id": 3438092, "pref_name": "4-(1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-3-OXO-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBONYL)BENZONITRILE", "inchikey": "KYVXWCIXESEBHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13Cl2N3O3/c24-16-5-9-18(10-6-16)27-22(30)20(21(29)15-3-1-14(13-26)2-4-15)23(31)28(27)19-11-7-17(25)8-12-19/h1-12,30H", "smiles": "OC1=C(C(=O)c2ccc(cc2)C#N)C(=O)N(N1c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3429485, "pref_name": "{(1S)-5-[3-(4-CYANO-2-PROPYLPHENOXY)PROPOXY]-2,3-DIHYDRO-1H-INDEN-1-YL}ACETIC ACID ", "inchikey": "NBCYDSVKELDZHZ-IBGZPJMESA-N", "inchi": "InChI=1S/C24H27NO4/c1-2-4-20-13-17(16-25)5-10-23(20)29-12-3-11-28-21-8-9-22-18(14-21)6-7-19(22)15-24(26)27/h5,8-10,13-14,19H,2-4,6-7,11-12,15H2,1H3,(H,26,27)/t19-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)C#N"}, {"compound_id": 3432137, "pref_name": "BATILOL", "inchikey": "OGBUMNBNEWYMNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOCC(O)CO"}, {"compound_id": 3439982, "pref_name": "4-(4-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-6-(2-(THIOPHEN-2-YL)ETHYLAMINO)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE", "inchikey": "NEEFYZMJSGQHGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N7O2S/c1-33-21-7-3-2-6-20(21)22(15-23(33)34)35-26-31-24(28-13-12-19-5-4-14-36-19)30-25(32-26)29-18-10-8-17(16-27)9-11-18/h2-11,14-15H,12-13H2,1H3,(H2,28,29,30,31,32)", "smiles": "CN1C(=O)C=C(Oc2nc(NCCc3cccs3)nc(Nc4ccc(cc4)C#N)n2)c5ccccc15"}, {"compound_id": 3459637, "pref_name": "(5-AMINO-3-PHENYL-1H-PYRAZOL-1-YL)(2-PHENYLTHIAZOL-4-YL)-METHANONE", "inchikey": "HESJFBATHIJVIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4OS/c20-17-11-15(13-7-3-1-4-8-13)22-23(17)19(24)16-12-25-18(21-16)14-9-5-2-6-10-14/h1-12H,20H2", "smiles": "Nc1cc(nn1C(=O)c2csc(n2)c3ccccc3)c4ccccc4"}, {"compound_id": 3457545, "pref_name": "N-BENZYL-4-IODOANILINE", "inchikey": "XRLJKIYWSQACLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12IN/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2", "smiles": "Ic1ccc(NCc2ccccc2)cc1"}, {"compound_id": 3447709, "pref_name": "2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZOIC ACID", "inchikey": "NPFHMXQTEYSQRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNO4/c16-12-6-5-8(7-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7H,1-4H2,(H,20,21)", "smiles": "OC(=O)c1cc(ccc1Cl)N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 3460696, "pref_name": "2-{4-[2-(4-(2-CHLOROQUINOXALIN-3-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}-5-METHYLTHIAZOL-2-AMINE", "inchikey": "FFWDXQPAYFUDTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25ClN6S/c1-16-21(29-24(26)32-16)18-8-6-17(7-9-18)10-11-30-12-14-31(15-13-30)23-22(25)27-19-4-2-3-5-20(19)28-23/h2-9H,10-15H2,1H3,(H2,26,29)", "smiles": "Cc1sc(N)nc1c2ccc(CCN3CCN(CC3)c4nc5ccccc5nc4Cl)cc2"}, {"compound_id": 3437842, "pref_name": "1-(3-CHLOROPHENYL)-3-P-TOLYL-1H-PYRAZOL-5-AMINE", "inchikey": "IOMHODYBGVWZSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3/c1-11-5-7-12(8-6-11)15-10-16(18)20(19-15)14-4-2-3-13(17)9-14/h2-10H,18H2,1H3", "smiles": "Cc1ccc(cc1)c2cc(N)n(n2)c3cccc(Cl)c3"}, {"compound_id": 3435524, "pref_name": "N-TERT-BUTYL-N'-(CYCLOHEXANECARBONYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "DGCNMOTXBLIYJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O2/c1-14-11-15(2)13-17(12-14)19(24)22(20(3,4)5)21-18(23)16-9-7-6-8-10-16/h11-13,16H,6-10H2,1-5H3,(H,21,23)", "smiles": "Cc1cc(C)cc(c1)C(=O)N(NC(=O)C2CCCCC2)C(C)(C)C"}, {"compound_id": 3261754, "pref_name": "1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "IMBBXSASDSZJSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)", "smiles": "OC(=O)c1c[nH]nc1"}, {"compound_id": 3236063, "pref_name": "DI-P-TOLUOHYDRAZIDE", "inchikey": "SWVLEZBOJRWRJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2/c1-11-3-7-13(8-4-11)15(19)17-18-16(20)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,17,19)(H,18,20)", "smiles": "Cc1ccc(cc1)C(=O)NNC(=O)c1ccc(C)cc1"}, {"compound_id": 3456880, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-IODOBENZOIC ACID", "inchikey": "HMJGYTVUVRUMDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11IN2O5/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2cccc(I)c2C(=O)O)n1"}, {"compound_id": 3251305, "pref_name": "2-CHLORO-5-HYDROXY-4-[(E)-(5-HYDROXY-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)DIAZENYL]BENZENESULFONAMIDE", "inchikey": "GWRAAKHIYCBJPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN5O4S/c1-9-15(16(24)22(21-9)10-5-3-2-4-6-10)20-19-12-7-11(17)14(8-13(12)23)27(18,25)26/h2-8,23-24H,1H3,(H2,18,25,26)", "smiles": "Cc1nn(c(O)c1N=Nc1cc(Cl)c(cc1O)S(N)(=O)=O)-c1ccccc1"}, {"compound_id": 2127609, "pref_name": "OMADACYCLINE", "inchikey": "JEECQCWWSTZDCK-IQZGDKDPSA-N", "inchi": "InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1", "smiles": "CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O"}, {"compound_id": 3436178, "pref_name": "7-((DIETHYLAMINO)METHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "LCQVPKXXHCXRIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O4/c1-3-21(4-2)13-14-5-10-17-18(23)12-19(26-20(17)11-14)15-6-8-16(9-7-15)22(24)25/h5-12H,3-4,13H2,1-2H3", "smiles": "CCN(CC)Cc1ccc2C(=O)C=C(Oc2c1)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3198446, "pref_name": "7-METHYL-8,9-DIHYDRONAPHTHO[1,2-B]QUINOLINE-8,9-DIOL", "inchikey": "PIMRBXVJGSKTOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO2/c1-10-12-7-6-11-4-2-3-5-13(11)17(12)19-14-8-9-15(20)18(21)16(10)14/h2-9,15,18,20-21H,1H3", "smiles": "Cc1c2ccc3ccccc3c2nc2C=CC(C(c12)O)O"}, {"compound_id": 3434547, "pref_name": "N-(1-(4-CHLOROPHENYL)-2-(CYCLOHEXYLAMINO)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "CUZLSLJIBBAPKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClFN4O2S/c1-15-8-13-20(14-21(15)27)31(25(33)22-16(2)34-30-29-22)23(17-9-11-18(26)12-10-17)24(32)28-19-6-4-3-5-7-19/h8-14,19,23H,3-7H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccc(Cl)cc3)C(=O)c4nnsc4C"}, {"compound_id": 3207784, "pref_name": "COPPER DIFORMATE", "inchikey": "HFDWIMBEIXDNQS-UHFFFAOYSA-L", "inchi": "-", "smiles": "[Cu+2]..[O-]C=O.[O-]C=O"}, {"compound_id": 2127420, "pref_name": "MOEXIPRIL", "inchikey": "UWWDHYUMIORJTA-HSQYWUDLSA-N", "inchi": "InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O"}, {"compound_id": 3248959, "pref_name": "2-(TRIMETHYLAMMONIO)OCTADECANOATE", "inchikey": "LUWSJWIDHMACFR-UHFFFAOYSA-N", "inchi": "InChI=1/C21H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)24)22(2,3)4/h20H,5-19H2,1-4H3", "smiles": "O=C([O-])C(CCCCCCCCCCCCCCCC)[N+](C)(C)C"}, {"compound_id": 2124986, "pref_name": "PIOGLITAZONE HYDROCHLORIDE", "inchikey": "GHUUBYQTCDQWRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3S.ClH/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23);1H", "smiles": "CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl"}, {"compound_id": 3225019, "pref_name": "N-ISOPROPYLBUTYLAMINE", "inchikey": "OKRJGUKZYSEUOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3", "smiles": "CCCCNC(C)C"}, {"compound_id": 3436646, "pref_name": "(2E)-3-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-1-(P-CHLOROPHENYL)-PROP-2-EN-1-ONE", "inchikey": "GJNNEVBDDSLTIL-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H11Cl3O2/c20-14-4-1-12(2-5-14)18(23)9-6-15-7-10-19(24-15)13-3-8-16(21)17(22)11-13/h1-11H/b9-6+", "smiles": "Clc1ccc(cc1)C(=O)\\C=C\\c2oc(cc2)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 2123338, "pref_name": "CARPHENAZINE MALEATE", "inchikey": "TVPJGGZLZLUPOB-SPIKMXEPSA-N", "inchi": "InChI=1S/C24H31N3O2S.2C4H4O4/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28;2*5-3(6)1-2-4(7)8/h3-4,6-9,18,28H,2,5,10-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-", "smiles": "CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3439272, "pref_name": "2,5-DIMETHOXY-BENZYLIDENE-(2-PIPERAZIN-1-YL-ETHYL)-AMINE", "inchikey": "CQDZKDYAWGWINT-SFQUDFHCSA-N", "inchi": "InChI=1S/C15H23N3O2/c1-19-14-3-4-15(20-2)13(11-14)12-17-7-10-18-8-5-16-6-9-18/h3-4,11-12,16H,5-10H2,1-2H3/b17-12+", "smiles": "COc1ccc(OC)c(\\C=N\\CCN2CCNCC2)c1"}, {"compound_id": 3252062, "pref_name": "CANNABINOLIC ACID", "inchikey": "KXKOBIRSQLNUPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h9-12,23H,5-8H2,1-4H3,(H,24,25)", "smiles": "CCCCCC1=CC2=C(C(O)=C1C(O)=O)C1=C(C=CC(C)=C1)C(C)(C)O2"}, {"compound_id": 3431279, "pref_name": "N-(2-CHLOROPHENYL)-2-(4-HYDROXYBENZYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "MEJNJEZPPXXKGO-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H12ClN3OS/c15-12-3-1-2-4-13(12)17-14(20)18-16-9-10-5-7-11(19)8-6-10/h1-9,19H,(H2,17,18,20)/b16-9+", "smiles": "Oc1ccc(\\C=N\\NC(=S)Nc2ccccc2Cl)cc1"}, {"compound_id": 3430465, "pref_name": "MORUSIN", "inchikey": "XFFOMNJIDRDDLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3", "smiles": "CC(=CCC1=C(Oc2c3C=CC(C)(C)Oc3cc(O)c2C1=O)c4ccc(O)cc4O)C"}, {"compound_id": 3433300, "pref_name": "(5Z)-3-BENZYL-5-(2-CHLORO-4-[N,N-DIMETHYLAMINO)BENZYLIDENE]FURAN-2(5H)-ONE ", "inchikey": "VQSQYDIJVYOGGG-WQRHYEAKSA-N", "inchi": "InChI=1S/C20H18ClNO2/c1-22(2)17-9-8-15(19(21)13-17)11-18-12-16(20(23)24-18)10-14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3/b18-11-", "smiles": "CN(C)c1ccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)c(Cl)c1"}, {"compound_id": 3213283, "pref_name": "DISODIUM 4-AMINO-5-HYDROXY-6-[[4'-[(2-HYDROXY-1-NAPHTHYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "BVHYUJFYDASOKR-UHFFFAOYSA-L", "inchi": "InChI=1/C34H27N5O10S2.2Na/c1-48-27-15-19(20-8-12-24(28(16-20)49-2)37-39-33-21-6-4-3-5-18(21)9-14-26(33)40)7-11-23(27)36-38-25-13-10-22-29(50(42,43)44)17-30(51(45,46)47)32(35)31(22)34(25)41;;/h3-17,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=C2C=CC(N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC5=C(O)C=CC=6C=CC=CC65)C(OC)=C4)=C(O)C2=C1N)S(=O)(=O)[O-]"}, {"compound_id": 2321550, "pref_name": "YM-543", "inchikey": "UKOOBSDARBTSHN-NGOMLPPMSA-M", "inchi": "InChI=1S/C23H24O6.C5H14NO/c24-12-19-20(26)21(27)22(28)23(29-19)17-11-13(6-7-18(17)25)8-14-9-15-4-2-1-3-5-16(15)10-14;1-6(2,3)4-5-7/h1-7,9-11,19-28H,8,12H2;7H,4-5H2,1-3H3/q;+1/p-1/t19-,20-,21+,22-,23+;/m1./s1", "smiles": "C[N+](C)(C)CCO.[O-]c1ccc(Cc2cc3cccccc-3c2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3202576, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 2-MERCAPTOETHYL ESTER", "inchikey": "WEMJWKKJHSZRQT-KTKRTIGZSA-N", "inchi": "InChI=1S/C20H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23/h9-10,23H,2-8,11-19H2,1H3/b10-9-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OCCS"}, {"compound_id": 3226928, "pref_name": "2-BUTOXYETHYL STEARATE", "inchikey": "NHUXFMNHQIITCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2/h3-23H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCCCC"}, {"compound_id": 3445590, "pref_name": "6,8-DIBROMO-3-(6-METHOXYBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "NIQQUFADPFYOMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13Br2N3O2S/c1-29-14-7-8-17-18(11-14)30-22(25-17)27-20(12-5-3-2-4-6-12)26-19-15(21(27)28)9-13(23)10-16(19)24/h2-11H,1H3", "smiles": "COc1ccc2nc(sc2c1)N3C(=O)c4cc(Br)cc(Br)c4N=C3c5ccccc5"}, {"compound_id": 3434115, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZYL)-3,5-DIMETHYL-N'-(PIPERIDIN-1-YLTHIO)BENZOHYDRAZIDE", "inchikey": "QGCPZYXSKOIUSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H39N3OS/c1-7-23-11-13-24(14-12-23)20-29(32-28-15-9-8-10-16-28)30(27(4,5)6)26(31)25-18-21(2)17-22(3)19-25/h11-14,17-19H,7-10,15-16,20H2,1-6H3", "smiles": "CCc1ccc(CN(SN2CCCCC2)N(C(=O)c3cc(C)cc(C)c3)C(C)(C)C)cc1"}, {"compound_id": 3216127, "pref_name": "GANCICLOVIR", "inchikey": "IRSCQMHQWWYFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)", "smiles": "Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1"}, {"compound_id": 3220206, "pref_name": "2-[(P-NITROPHENYL)AZO]ACETOACETANILIDE", "inchikey": "WTRHKEHRZMLLDH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14N4O4/c1-11(21)15(16(22)17-12-5-3-2-4-6-12)19-18-13-7-9-14(10-8-13)20(23)24/h2-10,15H,1H3,(H,17,22)", "smiles": "O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C"}, {"compound_id": 3428716, "pref_name": "N-[2-(2-DIMETHYLAMINO-ETHYL)-1,3-DIOXO-2,3-DIHYDRO-1H-DIBENZO[DE,H]ISOQUINOLIN-9-YL]-ACETAMIDE", "inchikey": "HELOOGGYOBJYPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O3/c1-13(26)23-16-7-8-17-15(12-16)11-14-5-4-6-18-19(14)20(17)22(28)25(21(18)27)10-9-24(2)3/h4-8,11-12H,9-10H2,1-3H3,(H,23,26)", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4cc(NC(=O)C)ccc4c(C1=O)c23"}, {"compound_id": 3432427, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-TERT-BUTYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "WULOIBNYBPVLMK-IKRAPHRESA-N", "inchi": "InChI=1S/C23H34N2O2/c1-21(2,3)25-20(27)18-7-6-16-15-13-24-19-12-14(26)8-10-23(19,5)17(15)9-11-22(16,18)4/h8,10,12,15-18,24H,6-7,9,11,13H2,1-5H3,(H,25,27)/t15-,16-,17-,18+,22-,23+/m0/s1", "smiles": "CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 2319998, "pref_name": "GAMMA-AMINOBUTYRIC ACID", "inchikey": "BTCSSZJGUNDROE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)", "smiles": "NCCCC(=O)O"}, {"compound_id": 3230573, "pref_name": "6-CHLOROBENZO[D]OXAZOLE", "inchikey": "JJOOKXUUVWIARB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H", "smiles": "Clc1ccc2ncoc2c1"}, {"compound_id": 3228193, "pref_name": "4-METHOXY-ALPHA-TOLUENETHIOL", "inchikey": "PTDVPWWJRCOIIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3", "smiles": "COc1ccc(CS)cc1"}, {"compound_id": 3196588, "pref_name": "C12 ALCOHOL, 5 EO, 4 PO", "inchikey": "HVAFHSBPRNPSSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O10/c1-6-7-8-9-10-11-12-13-14-15-17-40-27-31(2)42-29-33(4)44-30-34(5)43-28-32(3)41-26-25-39-24-23-38-22-21-37-20-19-36-18-16-35/h31-35H,6-30H2,1-5H3", "smiles": "CCCCCCCCCCCCOCC(C)OCC(C)OCC(OCC(C)OCCOCCOCCOCCOCCO)C"}, {"compound_id": 3435169, "pref_name": "1,7-DIHYDROXY-3-HYDROXYMETHYL-9,10-ANTHRAQUINONE", "inchikey": "NWPULPMOTUPXPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-6-7-3-11-13(12(18)4-7)15(20)10-5-8(17)1-2-9(10)14(11)19/h1-5,16-18H,6H2", "smiles": "OCc1cc(O)c2C(=O)c3cc(O)ccc3C(=O)c2c1"}, {"compound_id": 3455113, "pref_name": "N-(4-TERT-BUTYLBENZYL)-N,2-DIMETHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "KXLSMVLLXLBLJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O/c1-20(2,3)15-11-9-14(10-12-15)13-22(4)19(24)18-16-7-6-8-17(16)21-23(18)5/h9-12H,6-8,13H2,1-5H3", "smiles": "CN(Cc1ccc(cc1)C(C)(C)C)C(=O)c2c3CCCc3nn2C"}, {"compound_id": 3202373, "pref_name": "ISOPROPYL DIMETHYLCARBAMATE", "inchikey": "XFWJFSJDRURPLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c1-5(2)9-6(8)7(3)4/h5H,1-4H3", "smiles": "CC(C)OC(=O)N(C)C"}, {"compound_id": 3197006, "pref_name": "TETRAMETHYLAMMONIUM ACETATE", "inchikey": "MRYQZMHVZZSQRT-UHFFFAOYSA-M", "inchi": "InChI=1/C4H12N.C2H4O2/c1-5(2,3)4;1-2(3)4/h1-4H3;1H3,(H,3,4)/q+1;/p-1", "smiles": "CC(=O)[O-].C[N+](C)(C)C"}, {"compound_id": 3252474, "pref_name": "2,2'-OXAMIDODIETHYL BIS[3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)PROPIONATE]", "inchikey": "OXWDLAHVJDUQJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H60N2O8/c1-37(2,3)27-21-25(22-28(33(27)45)38(4,5)6)13-15-31(43)49-19-17-41-35(47)36(48)42-18-20-50-32(44)16-14-26-23-29(39(7,8)9)34(46)30(24-26)40(10,11)12/h21-24,45-46H,13-20H2,1-12H3,(H,41,47)(H,42,48)", "smiles": "CC(C)(C)c1cc(CCC(=O)OCCNC(=O)C(=O)NCCOC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C"}, {"compound_id": 3448763, "pref_name": "N-(2,4-DICHLOROPHENYL)-4-(2,6-DICHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "LGVQEBPCCHHONL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl4N2S/c16-8-4-5-12(11(19)6-8)20-15-21-13(7-22-15)14-9(17)2-1-3-10(14)18/h1-7H,(H,20,21)", "smiles": "Clc1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)c(Cl)c1"}, {"compound_id": 3232887, "pref_name": "3,5-DINONYLPHENOL", "inchikey": "LAVFEHMYWVKTNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O/c1-3-5-7-9-11-13-15-17-22-19-23(21-24(25)20-22)18-16-14-12-10-8-6-4-2/h19-21,25H,3-18H2,1-2H3", "smiles": "CCCCCCCCCc1cc(CCCCCCCCC)cc(O)c1"}, {"compound_id": 3434419, "pref_name": "CARABRYL 2-BROMOBENZOATE", "inchikey": "BUYZBVMIYIOLQK-YWJIQLPRSA-N", "inchi": "InChI=1S/C22H25BrO4/c1-12(26-21(25)14-6-4-5-7-18(14)23)8-9-16-17-10-15-13(2)20(24)27-19(15)11-22(16,17)3/h4-7,12,15-17,19H,2,8-11H2,1,3H3/t12?,15-,16?,17+,19-,22-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4ccccc4Br"}, {"compound_id": 3445281, "pref_name": "4-(2-HYDROXYPHENYL)-6-(4'-METHOXYPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "KSZFEUFXLQHTAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O2/c1-22-12-8-6-11(7-9-12)14-10-15(20-17(18)19-14)13-4-2-3-5-16(13)21/h2-10,21H,1H3,(H2,18,19,20)", "smiles": "COc1ccc(cc1)c2cc(nc(N)n2)c3ccccc3O"}, {"compound_id": 3441210, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-N'-ISOPROPOXYSULFANYL-BENZOHYDRAZIDE", "inchikey": "HBGBGUFVJXMYMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O3S/c1-16(2)26-27-23(20(25)18-14-10-7-11-15-18)22(21(3,4)5)19(24)17-12-8-6-9-13-17/h6-16H,1-5H3", "smiles": "CC(C)OSN(N(C(=O)c1ccccc1)C(C)(C)C)C(=O)c2ccccc2"}, {"compound_id": 3450394, "pref_name": "3-(2-CHLOROPYRIDIN-4-YL)-N-(3,4-DIMETHOXYPHENETHYL)-3-P-TOLYLACRYLAMIDE", "inchikey": "QOJQLJOCZROCQR-PGMHBOJBSA-N", "inchi": "InChI=1S/C25H25ClN2O3/c1-17-4-7-19(8-5-17)21(20-11-13-27-24(26)15-20)16-25(29)28-12-10-18-6-9-22(30-2)23(14-18)31-3/h4-9,11,13-16H,10,12H2,1-3H3,(H,28,29)/b21-16-", "smiles": "COc1ccc(CCNC(=O)\\C=C(\\c2ccc(C)cc2)/c3ccnc(Cl)c3)cc1OC"}, {"compound_id": 3440173, "pref_name": "BIS(CYCLOHEXYLMETHYL)4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "OEMAUWVRQUOMRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36ClN3O4/c1-16-20(25(31)33-13-18-9-5-3-6-10-18)22(23-24(27)29-15-28-23)21(17(2)30-16)26(32)34-14-19-11-7-4-8-12-19/h15,18-19,22,30H,3-14H2,1-2H3,(H,28,29)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)OCC2CCCCC2)c3[nH]cnc3Cl)C(=O)OCC4CCCCC4"}, {"compound_id": 3436034, "pref_name": "(Z)-2-(5-BROMO-1-(4-FLUOROBENZYL)-2-OXOINDOLIN-3-YLIDENE)-N-(4-CHLOROPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "XXCAIMAKMSRSDD-OOAXWGSJSA-N", "inchi": "InChI=1S/C22H15BrClFN4OS/c23-14-3-10-19-18(11-14)20(21(30)29(19)12-13-1-6-16(25)7-2-13)27-28-22(31)26-17-8-4-15(24)5-9-17/h1-11H,12H2,(H2,26,28,31)/b27-20-", "smiles": "Fc1ccc(CN2C(=O)\\C(=N/NC(=S)Nc3ccc(Cl)cc3)\\c4cc(Br)ccc24)cc1"}, {"compound_id": 2128657, "pref_name": "VESATOLIMOD", "inchikey": "VFOKSTCIRGDTBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)", "smiles": "CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2"}, {"compound_id": 3260661, "pref_name": "1-(2-CHLOROETHYL)-4-FLUOROBENZENE", "inchikey": "LPUURRVXQCVXCX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8ClF/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2", "smiles": "FC1=CC=C(C=C1)CCCl"}, {"compound_id": 3459942, "pref_name": "N-(4-(N-((3-(2-NITROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "CNZMIORDDRFYFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N5O6S/c1-15(29)25-16-10-12-17(13-11-16)35(33,34)24-14-22-26-19-7-3-2-6-18(19)23(30)27(22)20-8-4-5-9-21(20)28(31)32/h2-13,24H,14H2,1H3,(H,25,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccccc4[N+](=O)[O-]"}, {"compound_id": 3258724, "pref_name": "2-CYCLOHEXYL-2-PHENYLGLYCOLIC ACID", "inchikey": "YTRNSQPXEDGWMR-CQSZACIVSA-N", "inchi": "InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)/t14-/m1/s1", "smiles": "c1ccc(cc1)[C@@](C1CCCCC1)(C(=O)O)O"}, {"compound_id": 3225236, "pref_name": "4-[3-CHLORO-1-(1-METHYLETHOXY)PROPYL]TOLUENE", "inchikey": "DZTPRCOFHITSFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19ClO/c1-10(2)15-13(8-9-14)12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3", "smiles": "ClCCC(OC(C)C)C1=CC=C(C=C1)C"}, {"compound_id": 3229728, "pref_name": "ISO-C13 ALCOHOL, 6 EO", "inchikey": "YEKUMRKMGYCTRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52O7/c1-25(2)11-9-7-5-3-4-6-8-10-13-27-15-17-29-19-21-31-23-24-32-22-20-30-18-16-28-14-12-26/h25-26H,3-24H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3449748, "pref_name": "3-(4-BENZYLPHENOXY)PROPANAL O-ISOBUTYL OXIME", "inchikey": "UGGNYDICJSBPEF-FYJGNVAPSA-N", "inchi": "InChI=1S/C20H25NO2/c1-17(2)16-23-21-13-6-14-22-20-11-9-19(10-12-20)15-18-7-4-3-5-8-18/h3-5,7-13,17H,6,14-16H2,1-2H3/b21-13+", "smiles": "CC(C)CO\\N=C\\CCOc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3213984, "pref_name": "1-(P-CHLOROPHENYL)CYCLOPROPANECARBONITRILE", "inchikey": "BVWSEHMDAKSWQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClN/c11-9-3-1-8(2-4-9)10(7-12)5-6-10/h1-4H,5-6H2", "smiles": "Clc1ccc(cc1)C1(CC1)C#N"}, {"compound_id": 3445555, "pref_name": "2-DIMETHYLAMINOETHYL 1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOLE-3-ACETATE", "inchikey": "VWGWPHLHPFNKDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN2O4/c1-15-19(14-22(27)30-12-11-25(2)3)20-13-18(29-4)9-10-21(20)26(15)23(28)16-5-7-17(24)8-6-16/h5-10,13H,11-12,14H2,1-4H3", "smiles": "COc1ccc2c(c1)c(CC(=O)OCCN(C)C)c(C)n2C(=O)c3ccc(Cl)cc3"}, {"compound_id": 3446455, "pref_name": "3-PHENYL-2,7-DI(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDINE", "inchikey": "YOPBVCXFTIASAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4/c1-4-10-19(11-5-1)21-18-20-12-13-22(27-14-6-2-7-15-27)25-23(20)26-24(21)28-16-8-3-9-17-28/h1,4-5,10-13,18H,2-3,6-9,14-17H2", "smiles": "C1CCN(CC1)c2ccc3cc(c4ccccc4)c(nc3n2)N5CCCCC5"}, {"compound_id": 3223810, "pref_name": "N,N'-(4,8-DIBROMO-9,10-DIHYDRO-9,10-DIOXO-1,5-ANTHRACENE-DIYL)BISACETAMIDE", "inchikey": "DORCRAXPUWOWPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Br2N2O4/c1-7(23)21-11-5-3-9(19)13-15(11)17(25)14-10(20)4-6-12(22-8(2)24)16(14)18(13)26/h3-6H,1-2H3,(H,21,23)(H,22,24)", "smiles": "CC(=O)Nc1ccc(Br)c2c1C(=O)c1c(Br)ccc(NC(=O)C)c1C2=O"}, {"compound_id": 3260131, "pref_name": "3-HYDROXY-7-METHYLGUANINE", "inchikey": "MDGMWFWAECOQFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5O2/c1-10-2-8-4-3(10)5(12)9-6(7)11(4)13/h2,13H,1H3,(H2,7,9,12)", "smiles": "Cn1cnc2c1c(=O)nc(N)n2O"}, {"compound_id": 3430280, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-O-TOLYLUREA", "inchikey": "NXYRUIDMZGFWFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N6O/c1-12-4-2-3-5-16(12)24-20(27)23-14-8-6-13(7-9-14)15-10-11-22-19-17(15)18(21)25-26-19/h2-11H,1H3,(H2,23,24,27)(H3,21,22,25,26)", "smiles": "Cc1ccccc1NC(=O)Nc2ccc(cc2)c3ccnc4[nH]nc(N)c34"}, {"compound_id": 3230352, "pref_name": "PENTABROMO(2-BROMOETHYL)BENZENE", "inchikey": "VCKGAEKPOCKYJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Br6/c9-2-1-3-4(10)6(12)8(14)7(13)5(3)11/h1-2H2", "smiles": "BrCCc1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3243675, "pref_name": "TP_6084", "inchikey": "WHTPRQKAIDNBSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HF15O3S/c9-1(4(14,15)8(21,22)23)2(10,11)5(16,17)6(18,19)7(20,3(1,12)13)27(24,25)26/h(H,24,25,26)", "smiles": "OS(=O)(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C1(F)F"}, {"compound_id": 3257944, "pref_name": "[2,3-DICHLORO-4-(4-CHLOROBENZOYL)PHENOXY]ACETIC ACID", "inchikey": "NWMCYHHRDSLUGY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H9Cl3O4/c16-9-3-1-8(2-4-9)15(21)10-5-6-11(14(18)13(10)17)22-7-12(19)20/h1-6H,7H2,(H,19,20)", "smiles": "O=C(O)COC1=CC=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1Cl"}, {"compound_id": 3442302, "pref_name": "1-METHYL-3-METHYLTHIO-4-CARBETHOXYPYRAZOLE-5-AMINOPROPYL ISOTHIOCYANATE", "inchikey": "MAFMQAWMFUEKDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N4O2S2/c1-4-18-12(17)9-10(14-7-5-6-13-8-19)16(2)15-11(9)20-3/h14H,4-7H2,1-3H3", "smiles": "CCOC(=O)c1c(NCCCN=C=S)n(C)nc1SC"}, {"compound_id": 2319455, "pref_name": "BENDAZAC", "inchikey": "BYFMCKSPFYVMOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)", "smiles": "O=C(O)COc1nn(Cc2ccccc2)c2ccccc12"}, {"compound_id": 3205372, "pref_name": "3-BROMO-4,5-DIHYDROXYBENZALDEHYDE", "inchikey": "GVSGSHGXUXLQNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H", "smiles": "Oc1c(O)c(Br)cc(C=O)c1"}, {"compound_id": 3436807, "pref_name": "6-IODO-2-[2-(PHENYLAMINO)BENZYL]-3-[5-(4-DIMETHYLAMINOPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YLAMINO]QUINAZOLIN-4(3H)-ONE", "inchikey": "GUHKRWOOCRQGHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H30IN7O/c1-39(2)25-15-12-21(13-16-25)29-20-30(37-36-29)38-40-31(35-28-17-14-23(33)19-26(28)32(40)41)18-22-8-6-7-11-27(22)34-24-9-4-3-5-10-24/h3-17,19,29,34,36H,18,20H2,1-2H3,(H,37,38)", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2)NN3C(=Nc4ccc(I)cc4C3=O)Cc5ccccc5Nc6ccccc6"}, {"compound_id": 2320956, "pref_name": "MESTEROLONE", "inchikey": "UXYRZJKIQKRJCF-TZPFWLJSSA-N", "inchi": "InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1", "smiles": "C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]21C"}, {"compound_id": 3242757, "pref_name": "4-METHYLCYCLOHEXYL METHACRYLATE", "inchikey": "IWVNGOKOJNZZKX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h9-10H,1,4-7H2,2-3H3", "smiles": "O=C(OC1CCC(C)CC1)C(=C)C"}, {"compound_id": 3432005, "pref_name": "GERANYL ACETATE", "inchikey": "HIGQPQRQIQDZMP-DHZHZOJOSA-N", "inchi": "InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+", "smiles": "CC(=CCC\\C(=C\\COC(=O)C)\\C)C"}, {"compound_id": 3230380, "pref_name": "3-[(2-AMINOCYCLOHEXYL)METHYL]-4-METHYLCYCLOHEXYLAMINE", "inchikey": "KYOKINKVOPDHLX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28N2/c1-10-6-7-13(15)9-12(10)8-11-4-2-3-5-14(11)16/h10-14H,2-9,15-16H2,1H3", "smiles": "NC1CCC(C)C(C1)CC2CCCCC2N"}, {"compound_id": 3207353, "pref_name": "3,6-DIMETHYL-7A-HYDROXY-5,6,7,7A-TETRAHYDROBENZOFURAN-2(4H)-ONE", "inchikey": "LBNWZGLSMCTAQB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3", "smiles": "O=C1OC2(O)C(=C1C)CCC(C)C2"}, {"compound_id": 3233182, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENE-1,2,5-TRIOL", "inchikey": "RWQFKYRYAQYIQR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O3/c11-7-2-4-1-5(7)6-3-8(12)10(13)9(4)6/h4-13H,1-3H2", "smiles": "OC1CC2C3CC(CC3O)C2C1O"}, {"compound_id": 3435316, "pref_name": "4-CHLORO-BENZOIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "LGVPBLXYPCEWOC-AJHZIAPWSA-N", "inchi": "InChI=1S/C28H23ClO8/c1-32-22-9-16(10-23(33-2)26(22)37-27(30)14-3-5-18(29)6-4-14)24-19-11-21-20(35-13-36-21)8-15(19)7-17-12-34-28(31)25(17)24/h3-6,8-11,17,24-25H,7,12-13H2,1-2H3/t17-,24+,25-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC(=O)c2ccc(Cl)cc2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3232745, "pref_name": "P-BENZYLOXYPROPIOPHENONE", "inchikey": "IKFGSOJYHVTNDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O2/c1-2-16(17)14-8-10-15(11-9-14)18-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3", "smiles": "CCC(=O)c1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3239214, "pref_name": "4-AMINOBENZANILIDE", "inchikey": "QHWDUJPWCGEBTH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12N2O/c14-11-8-6-10(7-9-11)13(16)15-12-4-2-1-3-5-12/h1-9H,14H2,(H,15,16)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=C(N)C=C2"}, {"compound_id": 3222008, "pref_name": "CLANTIFEN", "inchikey": "CWEUKXMDWMAICX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7Cl2NO2S/c12-7-2-1-3-8(13)10(7)14-9-5-17-4-6(9)11(15)16/h1-5,14H,(H,15,16)", "smiles": "OC(=O)c1cscc1Nc2c(Cl)cccc2Cl"}, {"compound_id": 3454398, "pref_name": "N,N-DIMETHYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "FXSGQTJGMLGXCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl6N4/c1-17(2)5-15-3(6(8,9)10)14-4(16-5)7(11,12)13/h1-2H3", "smiles": "CN(C)c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3239338, "pref_name": "9,10-DIBUTOXYANTHRACENE", "inchikey": "KSMGAOMUPSQGTB-UHFFFAOYSA-N", "smiles": "C(CCC)OC=1C2=CC=CC=C2C(=C2C=CC=CC12)OCCCC"}, {"compound_id": 2124971, "pref_name": "PHENYL AMINOSALICYLATE", "inchikey": "DNVVZWSVACQWJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2", "smiles": "Nc1ccc(C(=O)Oc2ccccc2)c(O)c1"}, {"compound_id": 3445230, "pref_name": "RETULINE", "inchikey": "IJTKEUDLEABZCZ-VJQWAVNNSA-N", "inchi": "InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/b14-3+/t15?,16-,19-,20-,21+/m0/s1", "smiles": "C\\C=C\\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H](CO)[C@@H]3N(C(=O)C)c5ccccc45"}, {"compound_id": 3200890, "pref_name": "(S)-O-[[(1-PHENYLETHYL)AMINO]CARBONYL]BENZOIC ACID", "inchikey": "VCFKXWGKKDZMPO-NSHDSACASA-N", "inchi": "InChI=1/C16H15NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h2-11H,1H3,(H,17,18)(H,19,20)", "smiles": "C[C@H](NC(=O)c1ccccc1C(=O)O)c2ccccc2"}, {"compound_id": 3442539, "pref_name": "1-METHYL-3-PHENETHYL-1-[3-PHENYL-3-(4-TRIFLUOROMETHYL-PHENOXY)-PROPYL]-UREA", "inchikey": "XCAOOQFVUKMYEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27F3N2O2/c1-31(25(32)30-18-16-20-8-4-2-5-9-20)19-17-24(21-10-6-3-7-11-21)33-23-14-12-22(13-15-23)26(27,28)29/h2-15,24H,16-19H2,1H3,(H,30,32)", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)C(=O)NCCc3ccccc3"}, {"compound_id": 3247248, "pref_name": "DIETHYLMETHYL[1-METHYL-1-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM METHYL SULPHATE", "inchikey": "ROCNIIWFKNMTHF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23NO2.CH4O4S/c1-7-10(8-2)13-12(5,6)15-11(14)9(3)4;1-5-6(2,3)4/h10,13H,3,7-8H2,1-2,4-6H3;1H3,(H,2,3,4)", "smiles": "O=C(OC(C)(C)[NH2+]C(CC)CC)C(=C)C.O=S(=O)([O-])OC"}, {"compound_id": 3458015, "pref_name": "5-(4-CHLOROPHENYL)-2-(CYANOMETHYL)-6,7,8,9-TETRAHYDROPYRIMIDO[4,5-B]QUINOLIN-4(3H,5H,10H)-ONE", "inchikey": "NGGLROKKLUGLPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN4O/c20-12-7-5-11(6-8-12)16-13-3-1-2-4-14(13)22-18-17(16)19(25)24-15(23-18)9-10-21/h5-8,16H,1-4,9H2,(H2,22,23,24,25)", "smiles": "Clc1ccc(cc1)C2C3=C(CCCC3)NC4=C2C(=O)NC(=N4)CC#N"}, {"compound_id": 3427442, "pref_name": "{3-BUTYL-5-OXO-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL}-ACETIC ACID TERT-BUTYL ESTER ", "inchikey": "RCYCINKURMNXAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N7O3/c1-5-6-11-22-29-33(17-23(34)36-26(2,3)4)25(35)32(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-27-30-31-28-24/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,27,28,30,31)", "smiles": "CCCCC1=NN(CC(=O)OC(C)(C)C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3253756, "pref_name": "(HYDRAZINOCARBONYLMETHYL)TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "YSULOORXQBDPCU-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13N3O.ClH/c1-8(2,3)4-5(9)7-6;/h4,6H2,1-3H3;1H", "smiles": "[Cl-].O=C(NN)C[N+](C)(C)C"}, {"compound_id": 3441239, "pref_name": "3-(HYDROXY(4-METHOXYPHENYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE ", "inchikey": "JRHGDCKTFPRCLA-YPKPFQOOSA-N", "inchi": "InChI=1S/C15H17NO4/c1-9(2)16-8-12(17)13(15(16)19)14(18)10-4-6-11(20-3)7-5-10/h4-7,9,18H,8H2,1-3H3/b14-13-", "smiles": "COc1ccc(cc1)\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 3455949, "pref_name": "2-(3-ETHYL-5-METHYL-1H-PYRAZOL-1-YL)PYRIMIDINE", "inchikey": "JUEDEOKSBFKDGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4/c1-3-9-7-8(2)14(13-9)10-11-5-4-6-12-10/h4-7H,3H2,1-2H3", "smiles": "CCc1cc(C)n(n1)c2ncccn2"}, {"compound_id": 3430978, "pref_name": "GINKGOLIC ACID 17:1", "inchikey": "MBYNDKVOZOAOIS-FPLPWBNLSA-N", "inchi": "InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7-", "smiles": "CCCCCC\\C=C/CCCCCCCCCc1cccc(O)c1C(=O)O"}, {"compound_id": 3216009, "pref_name": "5-METHYLTETRAHYDROPTEROYLPENTAGLUTAMATE", "inchikey": "ATDBTMHOUKTMQI-ZKPAECDESA-N", "inchi": "InChI=1S/C40H53N11O18/c1-50-19(16-47-31-30(50)32(58)49-39(45)48-31)15-46-18-4-2-17(3-5-18)33(59)51(27(54)12-8-23(43)36(64)65)40(26(53)11-7-22(42)35(62)63,38(68)69-29(57)13-9-24(44)37(66)67)20(14-28(55)56)25(52)10-6-21(41)34(60)61/h2-5,19-24,30,46H,6-16,41-44H2,1H3,(H,55,56)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H3,45,47,48,49,58)/t19?,20?,21-,22-,23-,24-,30?,40+/m0/s1", "smiles": "CN1C(CNc2ccc(cc2)C(=O)N(C(=O)CC[C@H](N)C(O)=O)[C@](C(CC(O)=O)C(=O)CC[C@H](N)C(O)=O)(C(=O)CC[C@H](N)C(O)=O)C(=O)OC(=O)CC[C@H](N)C(O)=O)CNC3=C1C(=O)N=C(N)N3"}, {"compound_id": 3458783, "pref_name": "3-(4-METHOXYPHENYL)-3-OXOPROPANAL OXIME", "inchikey": "FAXFBDZYCOLREL-YRNVUSSQSA-N", "inchi": "InChI=1S/C10H11NO3/c1-14-9-4-2-8(3-5-9)10(12)6-7-11-13/h2-5,7,13H,6H2,1H3/b11-7+", "smiles": "COc1ccc(cc1)C(=O)C\\C=N\\O"}, {"compound_id": 3213603, "pref_name": "2,4-DINITROBENZANILIDE", "inchikey": "ZIKLEMWQOLOMKC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9N3O5/c17-13(14-9-4-2-1-3-5-9)11-7-6-10(15(18)19)8-12(11)16(20)21/h1-8H,(H,14,17)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3198671, "pref_name": "[3-(DODECYLOXY)-2-HYDROXYPROPYL]BIS(2-HYDROXYETHYL)METHYLAMMONIUM METHYL SULPHATE", "inchikey": "HZDWIISFHGAMMK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H43NO4.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-16-25-18-19(24)17-20(21,12-14-22)13-15-23;1-5-6(2,3)4/h19,22-24H,2-18,21H2,1H3;1H3,(H,2,3,4)", "smiles": "O=S(=O)([O-])OC.OCCC([NH3+])(CCO)CC(O)COCCCCCCCCCCCC"}, {"compound_id": 2128699, "pref_name": "VS-4718", "inchikey": "IGUBBWJDMLCRIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32)", "smiles": "CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F"}, {"compound_id": 3217831, "pref_name": "2-ISOPROPYL-5-METHYLHEX-4-ENYL ACETATE.", "inchikey": "JMTJOEMOBHPDMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,10,12H,7-8H2,1-5H3", "smiles": "CC(C)C(COC(C)=O)CC=C(C)C"}, {"compound_id": 3436442, "pref_name": "2-(4-(METHYLSULFONYL)PHENYL)-N-(3-(THIOPHEN-2-YL)PROPYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE", "inchikey": "LVVUJXALZRIHLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F3N3O2S2/c1-29(26,27)15-8-6-13(7-9-15)18-24-16(19(20,21)22)12-17(25-18)23-10-2-4-14-5-3-11-28-14/h3,5-9,11-12H,2,4,10H2,1H3,(H,23,24,25)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NCCCc3cccs3)cc(n2)C(F)(F)F"}, {"compound_id": 3257501, "pref_name": "ETHYL 3,4,4-TRIMETHOXYPIPERIDINE-1-CARBOXYLATE", "inchikey": "IRFADAQNHJWEIN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21NO5/c1-5-17-10(13)12-7-6-11(15-3,16-4)9(8-12)14-2/h9H,5-8H2,1-4H3", "smiles": "O=C(OCC)N1CCC(OC)(OC)C(OC)C1"}, {"compound_id": 3440524, "pref_name": "ISOPROTURON", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)", "smiles": "CC(C)c1ccc(NC(=O)N(C)C)cc1"}, {"compound_id": 3196875, "pref_name": "1-BUTEN-3-YNE, 1-METHOXY-", "inchikey": "VTWTUVLDYHBQTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O/c1-3-4-5-6-2/h1,4-5H,2H3/b5-4-", "smiles": "CO/C=CC#C"}, {"compound_id": 3455216, "pref_name": "ETHYL 4-(ALLYLAMINO)-6-METHYL-1,3,5-TRIAZINE-2-CARBOXYLATE", "inchikey": "AJVIJAAUGDLKMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O2/c1-4-6-11-10-13-7(3)12-8(14-10)9(15)16-5-2/h4H,1,5-6H2,2-3H3,(H,11,12,13,14)", "smiles": "CCOC(=O)c1nc(C)nc(NCC=C)n1"}, {"compound_id": 3206300, "pref_name": "1,3-NAPHTHALENEDISULFONIC ACID, 7-HYDROXY-8-[[4'-[(4-HYDROXYPHENYL)AZO][1,1'-BIPHENYL]-4-YL]AZO]-", "inchikey": "GWPGBRYJVGKLHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20N4O8S2/c33-23-12-10-22(11-13-23)30-29-20-6-1-17(2-7-20)18-3-8-21(9-4-18)31-32-28-25(34)14-5-19-15-24(41(35,36)37)16-26(27(19)28)42(38,39)40/h1-16,33-34H,(H,35,36,37)(H,38,39,40)", "smiles": "O=S(=O)(O)C1=CC2=CC=C(O)C(N=NC3=CC=C(C=C3)C=4C=CC(N=NC5=CC=C(O)C=C5)=CC4)=C2C(=C1)S(=O)(=O)O"}, {"compound_id": 3225132, "pref_name": "ETHYL 3,3-DIMETHYLSPIRO[CYCLOPROPANE-1,1'-[1H]INDENE]-2-CARBOXYLATE", "inchikey": "ILSQQIOQNIKPAG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18O2/c1-4-18-14(17)13-15(2,3)16(13)10-9-11-7-5-6-8-12(11)16/h5-10,13H,4H2,1-3H3", "smiles": "O=C(OCC)C1C2(C=CC=3C=CC=CC32)C1(C)C"}, {"compound_id": 3237777, "pref_name": "2-[(1-BENZYL-4-PIPERIDYL)AMINO]BUTYRONITRILE", "inchikey": "XARCFSHZUKBOAM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H23N3/c1-2-15(12-17)18-16-8-10-19(11-9-16)13-14-6-4-3-5-7-14/h3-7,15-16,18H,2,8-11,13H2,1H3", "smiles": "N#CC(NC1CCN(CC=2C=CC=CC2)CC1)CC"}, {"compound_id": 2126614, "pref_name": "EPINASTINE", "inchikey": "WHWZLSFABNNENI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)", "smiles": "NC1=NCC2c3ccccc3Cc3ccccc3N12"}, {"compound_id": 2321734, "pref_name": "AMOPROXAN", "inchikey": "YOKPRDAUBGOISU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35NO7/c1-16(2)6-9-29-15-18(14-23-7-10-28-11-8-23)30-22(24)17-12-19(25-3)21(27-5)20(13-17)26-4/h12-13,16,18H,6-11,14-15H2,1-5H3", "smiles": "COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC"}, {"compound_id": 3430163, "pref_name": "2-(2-(4-CHLORO-2-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "HYPYKRVHSLKCFE-NMWGTECJSA-N", "inchi": "InChI=1S/C19H17ClFN3O2S/c1-24-14(10-18(25)22-13-4-6-15(26-2)7-5-13)11-27-19(24)23-17-8-3-12(20)9-16(17)21/h3-9,11H,10H2,1-2H3,(H,22,25)/b23-19-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(Cl)cc3F)\\N2C)cc1"}, {"compound_id": 3260746, "pref_name": "3-[BIS(BENZYL)AMINO]HEXAHYDRO-2H-AZEPIN-2-ONE", "inchikey": "BRAYCQJGMBISSA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24N2O/c23-20-19(13-7-8-14-21-20)22(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2,(H,21,23)", "smiles": "O=C1NCCCCC1N(CC=2C=CC=CC2)CC=3C=CC=CC3"}, {"compound_id": 3197479, "pref_name": "2-(ETHYL(3-METHYL-4-NITROSOPHENYL)AMINO)-N-METHYLETHANESULPHONAMIDE", "inchikey": "VRTOUXLCIHBNSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3O3S/c1-4-15(7-8-19(17,18)13-3)11-5-6-12(14-16)10(2)9-11/h5-6,9,13H,4,7-8H2,1-3H3", "smiles": "CCN(CCS(=O)(=O)NC)c1cc(C)c(cc1)N=O"}, {"compound_id": 3433656, "pref_name": "2-CHLORO-N-(16-OXOOXACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "RXYXJLBZVBQLGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32ClNO4S/c22-19-14-9-10-15-20(19)28(25,26)23-18-12-7-5-3-1-2-4-6-8-16-21(24)27-17-11-13-18/h9-10,14-15,18,23H,1-8,11-13,16-17H2", "smiles": "Clc1ccccc1S(=O)(=O)NC2CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3224751, "pref_name": "14-HYDROXY-19-OXO-3-(PENTOPYRANOSYLOXY)CARDA-4,20(22)-DIENOLIDE (DEGLUCOHYRCANOSIDE)", "inchikey": "ZQVQSPBMCILIHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H38O9/c1-26-7-5-19-20(28(26,34)9-6-18(26)15-10-22(31)35-12-15)3-2-16-11-17(4-8-27(16,19)14-29)37-25-24(33)23(32)21(30)13-36-25/h10-11,14,17-21,23-25,30,32-34H,2-9,12-13H2,1H3", "smiles": "C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=C[C@H](CC[C@]35C=O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O"}, {"compound_id": 3196427, "pref_name": "1-HEXENE, 4,5-DIMETHYL-", "inchikey": "UFWIBUBEFUNVNI-UHFFFAOYSA-N", "smiles": "C=CCC(C)C(C)C"}, {"compound_id": 3218359, "pref_name": "(3-CHLOROPROPOXY)FLUOROBENZENE", "inchikey": "KNJPVCXGHKZYQE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10ClFO/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,6-7H2", "smiles": "FC=1C=CC=CC1OCCCCl"}, {"compound_id": 3449685, "pref_name": "SWIETENINE", "inchikey": "QRUZGDDGFOBVLM-KOBBEHQCSA-N", "inchi": "InChI=1S/C32H40O9/c1-8-16(2)40-28(36)23-19-13-18-20(32(6,26(19)35)25(30(23,3)4)24(34)29(37)38-7)9-11-31(5)21(18)14-22(33)41-27(31)17-10-12-39-15-17/h8,10,12-13,15,19-21,23-25,27,34H,9,11,14H2,1-7H3/b16-8+/t19-,20-,21-,23-,24+,25-,27-,31+,32+/m0/s1", "smiles": "COC(=O)[C@H](O)[C@H]1C(C)(C)[C@@H]([C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c5cocc5)[C@@]1(C)C2=O)C(=O)O\\C(=C\\C)\\C"}, {"compound_id": 3193415, "pref_name": "ALACEPRIL", "inchikey": "FHHHOYXPRDYHEZ-COXVUDFISA-N", "inchi": "InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1", "smiles": "C[C@H](CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(O)=O"}, {"compound_id": 3435072, "pref_name": "N-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-2-HYDROXYCYCLOPENTANE-1-SULFONAMIDE", "inchikey": "GPFVUFJGYPBCHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClF3NO3S/c13-7-4-5-9(8(6-7)12(14,15)16)17-21(19,20)11-3-1-2-10(11)18/h4-6,10-11,17-18H,1-3H2", "smiles": "OC1CCCC1S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F"}, {"compound_id": 3206295, "pref_name": "TETRAETHYL ORTHOSILICATE", "inchikey": "BOTDANWDWHJENH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H20O4Si/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-8H2,1-4H3", "smiles": "O(CC)[Si](OCC)(OCC)OCC"}, {"compound_id": 2126580, "pref_name": "EMRICASAN", "inchikey": "SCVHJVCATBPIHN-SJCJKPOMSA-N", "inchi": "InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1", "smiles": "C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F"}, {"compound_id": 2126028, "pref_name": "BMS-823778", "inchikey": "PTIFVLOBVCIMKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3", "smiles": "CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12"}, {"compound_id": 3453029, "pref_name": "3-CARBOXAMIDO-2-(4-ETHYLPIPERAZIN-1-YL)-4-OXO-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE", "inchikey": "UCICQFCAUDICIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O2S/c1-2-20-7-9-21(10-8-20)15-13(14(18)23)16(24)22-11-5-3-4-6-12(11)25-17(22)19-15/h3-6H,2,7-10H2,1H3,(H2,18,23)", "smiles": "CCN1CCN(CC1)C2=C(C(=O)N)C(=O)N3C(=N2)Sc4ccccc34"}, {"compound_id": 3212051, "pref_name": "SODIUM OCTYL SULPHATE", "inchikey": "WFRKJMRGXGWHBM-UHFFFAOYSA-M", "inchi": "InChI=1/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCOS(=O)(=O)[O-]"}, {"compound_id": 3234959, "pref_name": "TRISODIUM 3-AMINO-4-[4-[4-(2-(2-ETHENYLSULFONYLETHOXY)ETHYLAMINO)-6-FLUORO-1,3,5-TRIAZINE-2-YLAMINO]-2-SULFOPHENYLAZO]-5-HYDROXYNAPHTHALENE-2,7-DISULFONATE", "inchikey": "LOMMGWZFGAGSBP-UHFFFAOYSA-L", "smiles": "NC=1C(=CC2=CC(=CC(=C2C1N=NC1=C(C=C(C=C1)NC1=NC(=NC(=N1)NCCOCCS(=O)(=O)C=C)F)S(=O)(=O)O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]"}, {"compound_id": 3246544, "pref_name": "C12-SAS", "inchikey": "BSQQGKMAIODZDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O3S/c1-3-5-7-8-9-11-12(10-6-4-2)16(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)", "smiles": "O=S(O)(=O)C(CCCCCCC)CCCC"}, {"compound_id": 3231316, "pref_name": "2-CHLOROETHYL 2-METHYLBENZENESULPHONATE", "inchikey": "HMIYUOHGRSXXEB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11ClO3S/c1-8-4-2-3-5-9(8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3", "smiles": "O=S(=O)(OCCCl)C=1C=CC=CC1C"}, {"compound_id": 3431858, "pref_name": "1-[[4-AMINO-3-[2-(4-HYDROXYPHENYL)ETHYL]-4H-1,2,4-TRIAZOL-5-YL]THIOACETYL]-3-(2-THIENYL)-5-(4-FLUOROPHENYL)-2-PYRAZOLINE ", "inchikey": "WNCHPKLOVLOUFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23FN6O2S2/c26-18-8-6-17(7-9-18)21-14-20(22-2-1-13-35-22)30-32(21)24(34)15-36-25-29-28-23(31(25)27)12-5-16-3-10-19(33)11-4-16/h1-4,6-11,13,21,33H,5,12,14-15,27H2", "smiles": "Nn1c(CCc2ccc(O)cc2)nnc1SCC(=O)N3N=C(CC3c4ccc(F)cc4)c5cccs5"}, {"compound_id": 3203712, "pref_name": "1,3-DIMETHYL-4-NITROBENZENE", "inchikey": "BBUPBICWUURTNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3", "smiles": "Cc1ccc(c(C)c1)[N+]([O-])=O"}, {"compound_id": 3444062, "pref_name": "2-CHLORO-3-(2-METHYLPHENYLAMINO)METHYLQUINOLINE", "inchikey": "UYNUYMWASVYFCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2/c1-12-6-2-4-8-15(12)19-11-14-10-13-7-3-5-9-16(13)20-17(14)18/h2-10,19H,11H2,1H3", "smiles": "Cc1ccccc1NCc2cc3ccccc3nc2Cl"}, {"compound_id": 3445284, "pref_name": "4-(2-HYDROXYPHENYL)-6-(3'-METHOXYPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "YRXRIVRDNXYOLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O2/c1-22-12-6-4-5-11(9-12)14-10-15(20-17(18)19-14)13-7-2-3-8-16(13)21/h2-10,21H,1H3,(H2,18,19,20)", "smiles": "COc1cccc(c1)c2cc(nc(N)n2)c3ccccc3O"}, {"compound_id": 3253867, "pref_name": "BENZHYDRYL [2R-[1(E),2A,3A]]-A-(1-METHOXYETHYLIDENE)-4-OXO-3-[(PHENOXYACETYL)AMINO]-2-[[(P-TOLYL)SULPHONYL]THIO]AZETIDINE-1-ACETATE", "inchikey": "NYBNBJUAHGUHSR-UHFFFAOYSA-N", "inchi": "InChI=1/C36H34N2O8S2/c1-24-19-21-29(22-20-24)48(42,43)47-35-31(37-30(39)23-45-28-17-11-6-12-18-28)34(40)38(35)32(25(2)44-3)36(41)46-33(26-13-7-4-8-14-26)27-15-9-5-10-16-27/h4-22,31,33,35H,23H2,1-3H3,(H,37,39)", "smiles": "O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C(=C(OC)C)N3C(=O)C(NC(=O)COC=4C=CC=CC4)C3SS(=O)(=O)C5=CC=C(C=C5)C"}, {"compound_id": 3232487, "pref_name": "TRAMADOL TP 32", "inchikey": "JKGOIBVCCSOWOW-OCCSQVGLSA-M", "inchi": "InChI=1S/C14H18O4/c1-18-11-6-4-5-10(9-11)14(17)8-3-2-7-12(14)13(15)16/h4-6,9,12,17H,2-3,7-8H2,1H3,(H,15,16)/p-1/t12-,14+/m1/s1", "smiles": "COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C([O-])=O"}, {"compound_id": 2123499, "pref_name": "CLOMIPRAMINE HYDROCHLORIDE", "inchikey": "WIMWMKZEIBHDTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22;/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3;1H", "smiles": "CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl"}, {"compound_id": 3441843, "pref_name": "2-[PENT-1,3-DIYNYL]-5-[4-HYDROXYBUT-1-YNYL]THIOPHENE", "inchikey": "DGRYPUZVMYTRRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10OS/c1-2-3-4-7-12-9-10-13(15-12)8-5-6-11-14/h9-10,14H,6,11H2,1H3", "smiles": "CC#CC#Cc1ccc(C#CCCO)s1"}, {"compound_id": 3226302, "pref_name": "N,N'-[ETHYLENEBIS(IMINOETHYLENE)]BIS(2-CYANOACETAMIDE) HYDROCHLORIDE", "inchikey": "XHLORDQHHRSAAV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20N6O2.ClH/c13-3-1-11(19)17-9-7-15-5-6-16-8-10-18-12(20)2-4-14;/h15-16H,1-2,5-10H2,(H,17,19)(H,18,20);1H", "smiles": "Cl.N#CCC(=O)NCCNCCNCCNC(=O)CC#N"}, {"compound_id": 2128100, "pref_name": "RTI-336", "inchikey": "AUXUFNHAVGIVDC-DXTSEPBQSA-N", "inchi": "InChI=1S/C24H25ClN2O/c1-15-3-5-17(6-4-15)21-14-23(28-26-21)24-20(16-7-9-18(25)10-8-16)13-19-11-12-22(24)27(19)2/h3-10,14,19-20,22,24H,11-13H2,1-2H3/t19?,20-,22?,24+/m1/s1", "smiles": "Cc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1"}, {"compound_id": 3225855, "pref_name": "AR'-ISOPROPYL-N-(AR'-ISOPROPYL(1,1'-BIPHENYL)-4-YL)(1,1'-BIPHENYL)-4-AMINE", "inchikey": "BHHYCPJVICRWIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H31N/c1-21(2)29-19-25(15-17-27(29)23-11-7-5-8-12-23)31-26-16-18-28(30(20-26)22(3)4)24-13-9-6-10-14-24/h5-22,31H,1-4H3", "smiles": "CC(C)c1c(ccc(Nc2cc(C(C)C)c(cc2)c2ccccc2)c1)c1ccccc1"}, {"compound_id": 3247665, "pref_name": "2-METHYLALLYL 2-METHYLBUTYRATE", "inchikey": "FSSVRXASHHVANB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h8H,2,5-6H2,1,3-4H3", "smiles": "O=C(OCC(=C)C)C(C)CC"}, {"compound_id": 3237277, "pref_name": "BUPRENORPHINE GLUCURONIDE", "inchikey": "CZULHKGIAJASAA-RONBUCGTSA-N", "inchi": "InChI=1S/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-29-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6-7,10-16H2,1-5H3,(H,40,41)/t20-,21-,23+,24+,25-,27+,29-,30-,32-,33-,34+,35-/m1/s1", "smiles": "C[C@@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3Cc6c5c(c(cc6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O4)CC8CC8)OC)(C(C)(C)C)O"}, {"compound_id": 3438902, "pref_name": "3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-2-(4-HYDROXYPHENYL)-5-(4-PYRIDIN-2-YL-PIPERAZIN-1-YLMETHYL)-THIAZOLIDIN-4-ONE", "inchikey": "NVFGXEZAWHBUBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H39N9O5S/c1-25-22-35(51)54-32-23-30(15-16-31(25)32)53-40-44-38(43-39(45-40)46(2)3)42-27-9-11-28(12-10-27)49-36(52)33(55-37(49)26-7-13-29(50)14-8-26)24-47-18-20-48(21-19-47)34-6-4-5-17-41-34/h4-17,22-23,33,37,50H,18-21,24H2,1-3H3,(H,42,43,44,45)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SC(CN4CCN(CC4)c5ccccn5)C3=O)c6ccc(O)cc6)nc(Oc7ccc8C(=CC(=O)Oc8c7)C)n1"}, {"compound_id": 3195045, "pref_name": "3-[N-(2,6-DIMETHYLPHENYL)-N-(1H-PYRAZOL-1-YLMETHYL)AMINOCARBONYLMETHYLSULFINYL]-2-HYDROXYPROPANOIC ACID", "inchikey": "RTFJGJZKLFURCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O5S/c1-12-5-3-6-13(2)16(12)20(11-19-8-4-7-18-19)15(22)10-26(25)9-14(21)17(23)24/h3-8,14,21H,9-11H2,1-2H3,(H,23,24)", "smiles": "O=C(CS(=O)CC(O)C(=O)O)N(Cn1cccn1)c2c(C)cccc2C"}, {"compound_id": 3256163, "pref_name": "CARBONOCHLORIDIC ACID, CHLOROMETHYL ESTER", "inchikey": "JYWJULGYGOLCGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl2O2/c3-1-6-2(4)5/h1H2", "smiles": "ClCOC(=O)Cl"}, {"compound_id": 3441789, "pref_name": "S-7-(1,3-DIOXOISOINDOLIN-2-YL)HEPTYL O,O-DIETHYL PHOSPHOROTHIOATE", "inchikey": "YRRSROCUIGCSJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28NO5PS/c1-3-24-26(23,25-4-2)27-15-11-7-5-6-10-14-20-18(21)16-12-8-9-13-17(16)19(20)22/h8-9,12-13H,3-7,10-11,14-15H2,1-2H3", "smiles": "CCOP(=O)(OCC)SCCCCCCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3437683, "pref_name": "6-{[4-(BENZYLIDENEAMINO)-5-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO]METHYL}-N2-O-TOLYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "NQQLQAWWZSAUQD-LQKURTRISA-N", "inchi": "InChI=1S/C26H23N9S/c1-18-10-8-9-15-21(18)29-25-31-22(30-24(27)32-25)17-36-26-34-33-23(20-13-6-3-7-14-20)35(26)28-16-19-11-4-2-5-12-19/h2-16H,17H2,1H3,(H3,27,29,30,31,32)/b28-16+", "smiles": "Cc1ccccc1Nc2nc(N)nc(CSc3nnc(c4ccccc4)n3\\N=C\\c5ccccc5)n2"}, {"compound_id": 3228889, "pref_name": "CYCLAZODONE", "inchikey": "DNRKTAYPGADPGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2/c15-11-10(8-4-2-1-3-5-8)16-12(14-11)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,13,14,15)", "smiles": "O=C1N=C(NC2CC2)OC1c3ccccc3"}, {"compound_id": 3216956, "pref_name": "TETRAPROPYL LEAD", "inchikey": "SMHNCYOTIYFOKL-UHFFFAOYSA-N", "inchi": "InChI=1S/4C3H7.Pb/c4*1-3-2;/h4*1,3H2,2H3;", "smiles": "CCC[Pb](CCC)(CCC)CCC"}, {"compound_id": 3193441, "pref_name": "1-(1,3-BENZODIOXOL-5-YL)ETHAN-1-ONE", "inchikey": "BMHMKWXYXFBWMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3", "smiles": "CC(=O)c1cc2c(OCO2)cc1"}, {"compound_id": 3231679, "pref_name": "UNDECAN-3-ONE", "inchikey": "YNMZZHPSYMOGCI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-3-5-6-7-8-9-10-11(12)4-2/h3-10H2,1-2H3", "smiles": "O=C(CC)CCCCCCCC"}, {"compound_id": 3235675, "pref_name": "GAMMA-TERPINENE", "inchikey": "YKFLAYDHMOASIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3", "smiles": "CC(C)C1=CCC(=CC1)C"}, {"compound_id": 3218844, "pref_name": "BIS(3-(PERFLUOROETHYL)-1-(9-BROMONONYL)PROPYL) THIOETHER", "inchikey": "WQHQFCSCTUPZTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H46Br2F10S/c29-21-13-9-5-1-3-7-11-15-23(17-19-25(31,32)27(35,36)37)41-24(18-20-26(33,34)28(38,39)40)16-12-8-4-2-6-10-14-22-30/h23-24H,1-22H2", "smiles": "FC(F)(F)C(F)(F)CCC(CCCCCCCCCBr)SC(CCCCCCCCCBr)CCC(F)(F)C(F)(F)F"}, {"compound_id": 3444527, "pref_name": "ETHYL 2-(2-ETHOXY-2-OXOETHYLTHIO)-4-(2-METHOXYPHENYL)-6-METHYL-1,4-DIHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "USNYWZWUDLMIJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O5S/c1-5-25-15(22)11-27-19-20-12(3)16(18(23)26-6-2)17(21-19)13-9-7-8-10-14(13)24-4/h7-10,17H,5-6,11H2,1-4H3,(H,20,21)", "smiles": "CCOC(=O)CSC1=NC(C(=C(C)N1)C(=O)OCC)c2ccccc2OC"}, {"compound_id": 3441390, "pref_name": "1-ISOPENTOXY-2-ETHOXYBENZENE", "inchikey": "GHAZIEARMXTSFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-4-14-12-7-5-6-8-13(12)15-10-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3", "smiles": "CCOc1ccccc1OCCC(C)C"}, {"compound_id": 3211073, "pref_name": "AFLOQUALONE", "inchikey": "VDOSWXIDETXFET-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3", "smiles": "CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)N)CF"}, {"compound_id": 3254639, "pref_name": "ESTRA-1,3,5(10),7-TETRAENE-3,17A-DIOL", "inchikey": "NLLMJANWPUQQTA-SPUZQDLCSA-N", "inchi": "InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3", "smiles": "OC1=CC=C2C(=C1)CC=C3C2CCC4(C)C(O)CCC34"}, {"compound_id": 3217047, "pref_name": "SODIUM 2-[[4-[[3-METHYL-4-[(PHENYLSULPHONYL)OXY]PHENYL]AZO]PHENYL]AMINO]-5-NITROBENZENESULPHONATE", "inchikey": "JJOZGUHSYVEZEB-UHFFFAOYSA-M", "inchi": "InChI=1/C25H20N4O8S2.Na/c1-17-15-20(11-14-24(17)37-39(35,36)22-5-3-2-4-6-22)28-27-19-9-7-18(8-10-19)26-23-13-12-21(29(30)31)16-25(23)38(32,33)34;/h2-16,26H,1H3,(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC3=CC=C(OS(=O)(=O)C=4C=CC=CC4)C(=C3)C)C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3211235, "pref_name": "3-{[3-(DIMETHYLAMINO)PROPYL]AMINO}PROPANENITRILE", "inchikey": "YALMGFWDBZZMMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-4,6-8H2,1-2H3", "smiles": "CN(C)CCCNCCC#N"}, {"compound_id": 3255781, "pref_name": "ECOPLADIB", "inchikey": "FMMCHWHNSUBYAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H33Cl3N2O5S/c40-30-14-18-36-33(24-30)32(20-22-49-31-15-12-29(13-16-31)39(45)46)37(19-21-43-50(47,48)25-26-11-17-34(41)35(42)23-26)44(36)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-18,23-24,38,43H,19-22,25H2,(H,45,46)", "smiles": "OC(=O)c1ccc(OCCc2c(CCN[S](=O)(=O)Cc3ccc(Cl)c(Cl)c3)n(C(c4ccccc4)c5ccccc5)c6ccc(Cl)cc26)cc1"}, {"compound_id": 3229912, "pref_name": "AMINES, TALLOW, 7+5 EO (R=CH3)", "inchikey": "NUWVDAKAEPHLRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H53NO12/c1-26(2-6-29-10-14-33-18-20-35-16-12-31-8-4-27)3-7-30-11-15-34-19-22-37-24-25-38-23-21-36-17-13-32-9-5-28/h27-28H,2-25H2,1H3", "smiles": "OCCOCCOCCOCCOCCN(C)CCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3229131, "pref_name": "PENTANEDIOIC ACID, BIS(2-METHYLPROPYL) ESTER", "inchikey": "UFWRCRCDRAUAAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-10(2)8-16-12(14)6-5-7-13(15)17-9-11(3)4/h10-11H,5-9H2,1-4H3", "smiles": "CC(C)COC(=O)CCCC(=O)OCC(C)C"}, {"compound_id": 3258150, "pref_name": "M-(2-NITRO-1-PROPENYL)PHENOL", "inchikey": "PSRIKSDCVRDVKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9NO3/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-6,11H,1H3", "smiles": "O=[N+]([O-])C(=CC=1C=CC=C(O)C1)C"}, {"compound_id": 3233079, "pref_name": "METHIOCARB SULFONE PHENOL (M05)", "inchikey": "GRBGKIGVRUXTSK-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC(=C1)O)C)S(=O)(=O)C"}, {"compound_id": 3219507, "pref_name": "DIETHYL(PROPYL)AMINE", "inchikey": "PQZTVWVYCLIIJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17N/c1-4-7-8(5-2)6-3/h4-7H2,1-3H3", "smiles": "CCCN(CC)CC"}, {"compound_id": 3442718, "pref_name": "3-(4-CHLOROPHENYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "BVDQLOMODWVSCE-IXCHPVQKSA-N", "inchi": "InChI=1S/C18H21ClN2O6/c1-18(2)26-15-14(24-3)13(25-16(15)27-18)11-8-12(22)21(17(23)20-11)10-6-4-9(19)5-7-10/h4-7,11,13-16H,8H2,1-3H3,(H,20,23)/t11?,13-,14+,15-,16-/m1/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)C3CC(=O)N(C(=O)N3)c4ccc(Cl)cc4"}, {"compound_id": 3440566, "pref_name": "SCIRPENTRIOL", "inchikey": "VHIWWJQEPCCWSP-HEDAIKSVSA-N", "inchi": "InChI=1S/C16H24O5/c1-9-3-4-15(7-17)12(5-9)21-13-10(18)6-11(19)14(15,2)16(13)8-20-16/h5,10-13,17-19H,3-4,6-8H2,1-2H3/t10-,11-,12-,13-,14-,15-,16-/m1/s1", "smiles": "CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@H](O)[C@](C)([C@@]2(CO)CC1)[C@@]34CO4"}, {"compound_id": 3249452, "pref_name": "(E)-FLUPENTHIXOL", "inchikey": "NJMYODHXAKYRHW-BLLMUTORSA-N", "inchi": "InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+", "smiles": "OCCN1CCN(CC/C=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"}, {"compound_id": 3212645, "pref_name": "CICUDIOL", "inchikey": "UYZBGAFJAALREV-KDFHGORWSA-N", "inchi": "InChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+", "smiles": "CCCCCC(/C=C/C=C/C#CC#CCCCO)O"}, {"compound_id": 3447834, "pref_name": "(REL)-10BETAH-TRANS-12EPSILON-(2-METHYLBUT-2(E)-ENOYL)1BETA-(2-METHYLBUTANOYL)-6ALPHA,13EPSILON-DIHYDROXYCLERODAN-4(20),8(18)-DIEN-7,15-DIONE-15,16-DIOXIDE", "inchikey": "VVTULXPHQCXXAG-XVMAEXHFSA-N", "inchi": "InChI=1S/C30H42O8/c1-9-16(3)23(32)20-12-11-18(5)29(8)25(20)28(7,19(6)24(33)26(29)34)13-21(38-27(35)17(4)10-2)30(36)14-22(31)37-15-30/h10,16,20-21,25-26,34,36H,5-6,9,11-15H2,1-4,7-8H3/b17-10+/t16?,20-,21+,25+,26-,28-,29-,30+/m0/s1", "smiles": "CCC(C)C(=O)[C@@H]1CCC(=C)[C@]2(C)[C@@H](O)C(=O)C(=C)[C@](C)(C[C@@H](OC(=O)\\C(=C\\C)\\C)[C@]3(O)COC(=O)C3)[C@@H]12"}, {"compound_id": 3457002, "pref_name": "DIMETHYL 1-HYDROXYETHYLPHOSPHONATE", "inchikey": "KZHGNHTVCUWRKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11O4P/c1-4(5)9(6,7-2)8-3/h4-5H,1-3H3", "smiles": "COP(=O)(OC)C(C)O"}, {"compound_id": 3197103, "pref_name": "CYLINDROSPERMOPSIN", "inchikey": "LHJPHMKIGRLKDR-YUQKHPEDSA-N", "inchi": "InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1", "smiles": "C[C@@H]1[C@H]2C[NH+]=C3N[C@H](C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23)[C@H](O)C1=CC(=O)NC(=O)N1"}, {"compound_id": 3442531, "pref_name": "1-METHYL-3-PHENETHYL-1-(((1R,2S)-1-(4-(TRIFLUOROMETHYL)PHENOXY)-1,2,3,4-TETRAHYDRONAPHTHALEN-2-YL)METHYL)THIOUREA", "inchikey": "BCQZWWJOHQXFLP-BKMJKUGQSA-N", "inchi": "InChI=1S/C28H29F3N2OS/c1-33(27(35)32-18-17-20-7-3-2-4-8-20)19-22-12-11-21-9-5-6-10-25(21)26(22)34-24-15-13-23(14-16-24)28(29,30)31/h2-10,13-16,22,26H,11-12,17-19H2,1H3,(H,32,35)/t22-,26+/m0/s1", "smiles": "CN(C[C@@H]1CCc2ccccc2[C@@H]1Oc3ccc(cc3)C(F)(F)F)C(=S)NCCc4ccccc4"}, {"compound_id": 3230928, "pref_name": "2-(ETHYLAMINO)-6-METHYL-4(1H)-PYRIMIDINONE", "inchikey": "OTLWLAJRNWUNLV-KAMYIIQDSA-N", "inchi": "InChI=1S/C18H17N3O2/c1-21(2)16-7-3-13(4-8-16)11-14(12-19)18(23)20-15-5-9-17(22)10-6-15/h3-11,22H,1-2H3,(H,20,23)/b14-11-", "smiles": "CN(C)c1ccc(cc1)C=C(C#N)/C(=O)Nc2ccc(O)cc2"}, {"compound_id": 2127465, "pref_name": "NADIFLOXACIN", "inchikey": "JYJTVFIEFKZWCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)", "smiles": "CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23"}, {"compound_id": 3252477, "pref_name": "(2-HYDROXYETHYL)DIMETHYLOCTYLAMMONIUM PERCHLORATE", "inchikey": "CNDQYTXUVRPGMV-UHFFFAOYSA-M", "inchi": "InChI=1/C12H28NO.ClHO4/c1-4-5-6-7-8-9-10-13(2,3)11-12-14;2-1(3,4)5/h14H,4-12H2,1-3H3;(H,2,3,4,5)/q+1;/p-1", "smiles": "O=Cl(=O)(=O)[O-].OCC[N+](C)(C)CCCCCCCC"}, {"compound_id": 3443378, "pref_name": "2-CYANO-N-(4-(2-OXO-2H-CHROMEN-3-YL)THIAZOL-2-YL)-2-(5-OXO-3-PHENYL-THIAZOLIDIN-2-YLIDENE)ACETAMIDE", "inchikey": "XCYKQCMZASYBEY-XLNRJJMWSA-N", "inchi": "InChI=1S/C24H14N4O4S2/c25-11-17(22-28(12-20(29)34-22)15-7-2-1-3-8-15)21(30)27-24-26-18(13-33-24)16-10-14-6-4-5-9-19(14)32-23(16)31/h1-10,13H,12H2,(H,26,27,30)/b22-17-", "smiles": "O=C(Nc1nc(cs1)C2=Cc3ccccc3OC2=O)\\C(=C\\4/SC(=O)CN4c5ccccc5)\\C#N"}, {"compound_id": 3251228, "pref_name": "3-(METHYLTHIO)HEXANAL", "inchikey": "VIVJHDGDCOQORO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3", "smiles": "O=CCC(SC)CCC"}, {"compound_id": 3261000, "pref_name": "CALOTROPIN", "inchikey": "OWPWFVVPBYFKBG-NYVHBPEFSA-N", "inchi": "InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1", "smiles": "C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1"}, {"compound_id": 3209168, "pref_name": "N-(CHLORODIMETHYLSILYL)-N'-(CHLOROMETHYLVINYLSILYL)-1,1-DIMETHYLSILANEDIAMINE", "inchikey": "HEPYJIUMZSKAGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H20Cl2N2Si3/c1-6-12(7-8)10-14(4,5)11-13(2,3)9/h6,10-12H,1,7H2,2-5H3", "smiles": "ClC[SiH](C=C)N[Si](N[Si](Cl)(C)C)(C)C"}, {"compound_id": 3455230, "pref_name": "DICHLOROPROPANE", "inchikey": "WIHMGGWNMISDNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6Cl2/c1-2-3(4)5/h3H,2H2,1H3", "smiles": "CCC(Cl)Cl"}, {"compound_id": 3254744, "pref_name": "4,6-DICYCLOHEXYLRESORCINOL", "inchikey": "GYERJOGJSQRWET-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O2/c19-17-12-18(20)16(14-9-5-2-6-10-14)11-15(17)13-7-3-1-4-8-13/h11-14,19-20H,1-10H2", "smiles": "Oc1cc(O)c(cc1C1CCCCC1)C1CCCCC1"}, {"compound_id": 3204712, "pref_name": "5-CHLORO-1,3-DIMETHYL-1H-PYRAZOLE-4-CARBONYL CHLORIDE", "inchikey": "WIWMMJPXRWAZBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl2N2O/c1-3-4(6(8)11)5(7)10(2)9-3/h1-2H3", "smiles": "Cc1nn(C)c(Cl)c1C(Cl)=O"}, {"compound_id": 3451473, "pref_name": 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"XYGCGZJECLFCKR-HAVVHWLPSA-N", "inchi": "InChI=1S/C27H36N4O4/c1-4-7-10-24-28-18-22(31(24)19-20-11-13-21(14-12-20)26(33)34)17-23-25(32)30(16-9-6-3)27(35)29(23)15-8-5-2/h11-14,17-18H,4-10,15-16,19H2,1-3H3,(H,33,34)/b23-17+", "smiles": "CCCCN1C(=O)N(CCCC)\\C(=C\\c2cnc(CCCC)n2Cc3ccc(cc3)C(=O)O)\\C1=O"}, {"compound_id": 3245568, "pref_name": "(2RS)- 2-[(DIMETHOXYPHOSPHOROTHIOYL)SULFANYL]-4-ETHOXY-4-OXOBUTANOIC ACID", "inchikey": "AJSJFDUIZFXAQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15O6PS2/c1-4-14-7(9)5-6(8(10)11)17-15(16,12-2)13-3/h6H,4-5H2,1-3H3,(H,10,11)", "smiles": "CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC"}, {"compound_id": 3221543, "pref_name": "C.I. DISPERSE ORANGE 3", "inchikey": "UNBOSJFEZZJZLR-PFONDFGASA-N", "inchi": "InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2", "smiles": "Nc1ccc(cc1)N=Nc2ccc(cc2)[N+]([O-])=O"}, {"compound_id": 3213781, "pref_name": "DECA-1,4,9-TRIENE", "inchikey": "TVEFFNLPYIEDLS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16/c1-3-5-7-9-10-8-6-4-2/h3-4,7,9H,1-2,5-6,8,10H2", "smiles": "C=CCC=CCCCC=C"}, {"compound_id": 3213395, "pref_name": "6,7-DIHYDROXYFLAVONE", "inchikey": "GSAOUZGPXSGVRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H", "smiles": "Oc1cc2oc(cc(=O)c2cc1O)-c1ccccc1"}, {"compound_id": 3213556, "pref_name": "BENZENESULFONYL CHLORIDE, 4-(ACETYLAMINO)-5-METHOXY-2-METHYL-", "inchikey": "XWRBAVORXAXIRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO4S/c1-6-4-8(12-7(2)13)9(16-3)5-10(6)17(11,14)15/h4-5H,1-3H3,(H,12,13)", "smiles": "COc1cc(c(C)cc1NC(=O)C)S(=O)(=O)Cl"}, {"compound_id": 3431494, "pref_name": "4-CYANO-N-(6-METHOXYBENZOTHIAZOL-2-YL)BENZAMIDE ", "inchikey": "VJXVBZJYHHVYAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3O2S/c1-21-12-6-7-13-14(8-12)22-16(18-13)19-15(20)11-4-2-10(9-17)3-5-11/h2-8H,1H3,(H,18,19,20)", "smiles": "COc1ccc2nc(NC(=O)c3ccc(cc3)C#N)sc2c1"}, {"compound_id": 3250327, "pref_name": "4-CHLOROPHENYLACETONITRILE", "inchikey": "IVYMIRMKXZAHRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2", "smiles": "Clc1ccc(CC#N)cc1"}, {"compound_id": 3205892, "pref_name": "DIMETHYL CYANAMIDE", "inchikey": "OAGOUCJGXNLJNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2/c1-5(2)3-4/h1-2H3", "smiles": "CN(C)C#N"}, {"compound_id": 3439444, "pref_name": "3-(CHLOROMETHYL)-1-(2, 4-DINITROPHENYL)-1H-PYRAZOL-5(4H)-ONE", "inchikey": "UNMOBIFBONANOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClN4O5/c11-5-6-3-10(16)13(12-6)8-2-1-7(14(17)18)4-9(8)15(19)20/h1-2,4H,3,5H2", "smiles": "[O-][N+](=O)c1ccc(N2N=C(CCl)CC2=O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3451502, "pref_name": "(E)-7-(2,5-DIMETHOXYBENZYLIDENE)-3-(2,5-DIMETHOXYPHENYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOLES", "inchikey": "LBYLUJZFUBILFH-NTCAYCPXSA-N", "inchi": "InChI=1S/C24H28N2O4/c1-27-17-8-10-21(29-3)16(13-17)12-15-6-5-7-19-23(15)25-26-24(19)20-14-18(28-2)9-11-22(20)30-4/h8-14,19,24,26H,5-7H2,1-4H3/b15-12+", "smiles": "COc1ccc(OC)c(\\C=C\\2/CCCC3C(NN=C23)c4cc(OC)ccc4OC)c1"}, {"compound_id": 3236886, "pref_name": "(E,Z)-1-(6-ETHYLIDENE-2,2-DIMETHYLCYCLOHEXYL)-2-BUTEN-1-ONE", "inchikey": "SGYVCFIGWBOWST-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-5-8-12(15)13-11(6-2)9-7-10-14(13,3)4/h5-6,8,13H,7,9-10H2,1-4H3", "smiles": "CC1(C)CCCC(=CC)C1C(=O)C=CC"}, {"compound_id": 3428342, "pref_name": "(Z)-METHYL 4-((5-((3-((1H-IMIDAZOL-5-YL)METHYL)-1-BUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-2-BUTYL-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "LLTIWGZZYQICSH-OYKKKHCWSA-N", "inchi": "InChI=1S/C28H34N6O4/c1-4-6-8-25-30-16-23(33(25)17-20-9-11-21(12-10-20)27(36)38-3)14-24-26(35)32(13-7-5-2)28(37)34(24)18-22-15-29-19-31-22/h9-12,14-16,19H,4-8,13,17-18H2,1-3H3,(H,29,31)/b24-14-", "smiles": "CCCCN1C(=O)N(Cc2c[nH]cn2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3233853, "pref_name": "3-ETHYL-4-HYDROXY-5-ISOPROPYLBENZALDEHYDE", "inchikey": "YBIFTNXBVUSIGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-4-10-5-9(7-13)6-11(8(2)3)12(10)14/h5-8,14H,4H2,1-3H3", "smiles": "CCc1c(O)c(cc(C=O)c1)C(C)C"}, {"compound_id": 3238153, "pref_name": "3-(BIS(2-ETHYLHEXYL)AMINOMETHYL)BENZOTHIAZOLE-2(3H)-THIONE", "inchikey": "RDGUHQJBFKFPRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H40N2S2/c1-5-9-13-20(7-3)17-25(18-21(8-4)14-10-6-2)19-26-22-15-11-12-16-23(22)28-24(26)27/h11-12,15-16,20-21H,5-10,13-14,17-19H2,1-4H3", "smiles": "CCCCC(CC)CN(CC(CC)CCCC)CN1C(=S)Sc2ccccc12"}, {"compound_id": 3429749, "pref_name": "N-BENZYL-1-(5-BROMO-2-(4-CHLOROBENZYLOXY)PHENYL)-N-METHYLMETHANAMINE ", "inchikey": "ZUOWRTNMBWVLDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21BrClNO/c1-25(14-17-5-3-2-4-6-17)15-19-13-20(23)9-12-22(19)26-16-18-7-10-21(24)11-8-18/h2-13H,14-16H2,1H3", "smiles": "CN(Cc1ccccc1)Cc2cc(Br)ccc2OCc3ccc(Cl)cc3"}, {"compound_id": 3250732, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE", "inchikey": "BPMBNLJJRKCCRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H", "smiles": "N#Cc1ccc(cc1)-c1ccccc1"}, {"compound_id": 3223819, "pref_name": "1,3,5-TRIAZINE-2,4-DISULFENAMIDE, N,N'-DICYCLOHEXYL-6-(DIETHYLAMINO)-", "inchikey": "JPLINCBENVLYRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H34N6S2/c1-3-25(4-2)17-20-18(26-23-15-11-7-5-8-12-15)22-19(21-17)27-24-16-13-9-6-10-14-16/h15-16,23-24H,3-14H2,1-2H3", "smiles": "CCN(CC)c1nc(SNC2CCCCC2)nc(SNC2CCCCC2)n1"}, {"compound_id": 3216083, "pref_name": "2-NAPHTHALENESULFONIC ACID, 5-[[4-(ACETYLAMINO)-2-SULFOPHENYL]AZO]-6-AMINO-4-HYDROXY-", "inchikey": "IJPUPVHRAZCFRI-UHFFFAOYSA-M", "inchi": "InChI=1/C18H16N4O8S2/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30)/p-1", "smiles": "O=C(NC1=CC=C(N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)O)C(=C1)S(=O)(=O)[O-])C"}, {"compound_id": 3215289, "pref_name": "STA-11DC", "inchikey": "YTVWBEMKDUKMAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34O7S/c24-22(25)10-5-3-1-2-4-8-17-12-13-18(9-6-7-11-23(26)27)21-16-19(31(28,29)30)14-15-20(17)21/h14-18H,1-13H2,(H,24,25)(H,26,27)(H,28,29,30)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCCC(=O)O)CCCCC(=O)O"}, {"compound_id": 3210353, "pref_name": "[METHOXY(DIMETHYL)SILYL]METHYL ACETATE", "inchikey": "NSIFOORKTQNFEX-UHFFFAOYSA-N", "smiles": "CO[Si](C)(C)COC(C)=O"}, {"compound_id": 3440587, "pref_name": "4-(5-(3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOL-5-YL)-2,4-DIMETHYLTHIOPHEN-3-YL)PHENOL", "inchikey": "QARCLENXQPELFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClFN3OS/c1-11-17(13-7-9-14(27)10-8-13)12(2)28-19(11)21-24-20(25-26(21)3)18-15(22)5-4-6-16(18)23/h4-10,27H,1-3H3", "smiles": "Cc1sc(c(C)c1c2ccc(O)cc2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3256672, "pref_name": "1-(2,3-XYLYL)PIPERAZINE", "inchikey": "LIKXJDINUMWKQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2/c1-10-4-3-5-12(11(10)2)14-8-6-13-7-9-14/h3-5,13H,6-9H2,1-2H3", "smiles": "Cc1c(C)c(ccc1)N1CCNCC1"}, {"compound_id": 3221052, "pref_name": "2-(4-CHLOROPHENYL)PROPIONONITRILE", "inchikey": "GIZHRKQXPROIGC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8ClN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3", "smiles": "N#CC(C1=CC=C(Cl)C=C1)C"}, {"compound_id": 3441877, "pref_name": "YKLFKKILKVL-NH2", "inchikey": "FOPGEWCAEDEBLV-OEBWVTANSA-N", "inchi": "InChI=1S/C71H122N16O12/c1-11-46(10)60(71(99)85-57(39-44(6)7)67(95)81-53(27-17-21-35-74)65(93)86-59(45(8)9)70(98)82-55(61(77)89)37-42(2)3)87-66(94)54(28-18-22-36-75)79-63(91)52(26-16-20-34-73)80-69(97)58(41-47-23-13-12-14-24-47)84-68(96)56(38-43(4)5)83-64(92)51(25-15-19-33-72)78-62(90)50(76)40-48-29-31-49(88)32-30-48/h12-14,23-24,29-32,42-46,50-60,88H,11,15-22,25-28,33-41,72-76H2,1-10H3,(H2,77,89)(H,78,90)(H,79,91)(H,80,97)(H,81,95)(H,82,98)(H,83,92)(H,84,96)(H,85,99)(H,86,93)(H,87,94)/t46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 3224059, "pref_name": "2-(4-CHLOROPHENOXY)-5-(TRIFLUOROMETHYL)ANILINE", "inchikey": "NOJRAHDRZWZNMV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9ClF3NO/c14-9-2-4-10(5-3-9)19-12-6-1-8(7-11(12)18)13(15,16)17/h1-7H,18H2", "smiles": "FC(F)(F)C1=CC=C(OC2=CC=C(Cl)C=C2)C(N)=C1"}, {"compound_id": 3252088, "pref_name": "2-METHOXYETHYL 3-METHYL-2-BUTENOATE", "inchikey": "BITJPBJZZOLBEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-7(2)6-8(9)11-5-4-10-3/h6H,4-5H2,1-3H3", "smiles": "COCCOC(=O)C=C(C)C"}, {"compound_id": 3456419, "pref_name": "THIARUBRINE C", "inchikey": "VWFQWQAMVFRICV-AATRIKPKSA-N", "inchi": "InChI=1S/C13H10S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,5-6,10-11H,1H2,2H3/b6-5+", "smiles": "CC#CC1=CC=C(SS1)C#C\\C=C\\C=C"}, {"compound_id": 3212063, "pref_name": "1-PENTOFURANOSYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-OL", "inchikey": "KFQUAMTWOJHPEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,18)", "smiles": "OCC1OC(C(O)C1O)N1N=CC2=C1N=CN=C2O"}, {"compound_id": 3439735, "pref_name": 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"pref_name": "4-METHYL-2-[2-(1-PHENYLETHYLIDENE)HYDRAZINO]BENZO[D]THIAZOLE", "inchikey": "GGDOEWHNQDCFGA-LDADJPATSA-N", "inchi": "InChI=1S/C16H15N3S/c1-11-7-6-10-14-15(11)17-16(20-14)19-18-12(2)13-8-4-3-5-9-13/h3-10H,1-2H3,(H,17,19)/b18-12+", "smiles": "C\\C(=N/Nc1nc2c(C)cccc2s1)\\c3ccccc3"}, {"compound_id": 3448820, "pref_name": "2-[1-(4-FUOROBENZYL)-1H-BENZIMIDAZOL-2-YL]-5-BENZYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "MERFYZZRJHWYOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17FN4OS/c24-18-12-10-16(11-13-18)14-28-20-9-5-4-8-19(20)25-21(28)22-26-27-23(29-22)30-15-17-6-2-1-3-7-17/h1-13H,14-15H2", "smiles": "Fc1ccc(Cn2c(nc3ccccc23)c4oc(SCc5ccccc5)nn4)cc1"}, {"compound_id": 3259762, "pref_name": "(2S-CIS)-N,N'-[(3,6-DIOXOPIPERAZINE-2,5-DIYL)DI-3,1-PROPANEDIYL]BIS[N-HYDROXYACETAMIDE]", "inchikey": "PUWVNTVQJFSBDH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24N4O6/c1-9(19)17(23)7-3-5-11-13(21)16-12(14(22)15-11)6-4-8-18(24)10(2)20/h11-12,23-24H,3-8H2,1-2H3,(H,15,22)(H,16,21)", "smiles": "O=C1NC(C(=O)NC1CCCN(O)C(=O)C)CCCN(O)C(=O)C"}, {"compound_id": 3211103, "pref_name": "CLOPERIDONE", "inchikey": "FXZJKVODWNYPKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClN4O2/c22-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)23-21(26)28/h1-3,5-8,15H,4,9-14H2,(H,23,28)", "smiles": "Clc1cccc(c1)N2CCN(CCCN3C(=O)Nc4ccccc4C3=O)CC2"}, {"compound_id": 3218763, "pref_name": "2,3,9-TRICHLORODIBENZOFURAN", "inchikey": "YNMCXGLWHTVMQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-7-2-1-3-10-12(7)6-4-8(14)9(15)5-11(6)16-10/h1-5H", "smiles": "ClC1=C2C(OC3=CC(Cl)=C(Cl)C=C23)=CC=C1"}, {"compound_id": 3457535, "pref_name": "N-BENZYL-4-ETHYLANILINE", "inchikey": "WKPODACDMVTDPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N/c1-2-13-8-10-15(11-9-13)16-12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3", "smiles": "CCc1ccc(NCc2ccccc2)cc1"}, {"compound_id": 3455553, "pref_name": "2-CHLORO-N-(3-METHOXYPROPYL)-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "DXWJOLNZPQIMSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClNO2/c1-13(2)16(14-8-5-4-6-9-14)18(15(19)12-17)10-7-11-20-3/h4-6,8-9H,7,10-12H2,1-3H3", "smiles": "COCCCN(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3201350, "pref_name": "LUMIRACOXIB O-GLUCURONIDE", "inchikey": "GEVZOJTWMGGTTK-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H21ClFNO8/c1-9-5-6-13(24-15-11(22)3-2-4-12(15)23)10(7-9)8-14(25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-7,16-19,21,24,26-28H,8H2,1H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "Cc1ccc(c(c1)CC(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Nc1c(cccc1F)Cl"}, {"compound_id": 3231293, "pref_name": "N-(3-METHOXYPROPYL)-1,4-BENZODIOXAN-2-METHYLAMINE", "inchikey": "GRPLGTPSEOTLHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO3/c1-15-8-4-7-14-9-11-10-16-12-5-2-3-6-13(12)17-11/h2-3,5-6,11,14H,4,7-10H2,1H3", "smiles": "COCCCNCC1COc2ccccc2O1"}, {"compound_id": 3433452, "pref_name": "(Z)-3-BENZYL-5-(2-(TRIFLUOROMETHYL)BENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "LZRQABGJGDKGLN-WJDWOHSUSA-N", "inchi": "InChI=1S/C19H13F3O2/c20-19(21,22)17-9-5-4-8-14(17)11-16-12-15(18(23)24-16)10-13-6-2-1-3-7-13/h1-9,11-12H,10H2/b16-11-", "smiles": "FC(F)(F)c1ccccc1\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3"}, {"compound_id": 2321404, "pref_name": "SULFAMETHOXYPYRIDAZINE", "inchikey": "VLYWMPOKSSWJAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)", "smiles": "COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1"}, {"compound_id": 3194611, "pref_name": "5H,5H-PERFLUORO-4,6-NONANEDIONE", "inchikey": "NICYPDXBQUERJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H2F14O2/c10-4(11,6(14,15)8(18,19)20)2(24)1-3(25)5(12,13)7(16,17)9(21,22)23/h1H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3434780, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL 3-NITROBENZOATE", "inchikey": "NINRSBRBCNFXEL-GHTZIAJQSA-N", "inchi": "InChI=1S/C21H19NO7/c1-21-8-3-5-14(17(21)20(24)29-18(21)15-7-9-27-11-15)12-28-19(23)13-4-2-6-16(10-13)22(25)26/h2,4,6-7,9-11,18H,3,5,8,12H2,1H3/t18-,21+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)COC(=O)c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3437722, "pref_name": "2-CHLORO-7-METHYL-3-[3-(5-METHYLTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]QUINOLINE", "inchikey": "MVRCLTUMRVFKIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN3S/c1-10-3-5-12-8-13(18(19)20-14(12)7-10)15-9-16(22-21-15)17-6-4-11(2)23-17/h3-8,15,21H,9H2,1-2H3", "smiles": "Cc1ccc2cc(C3CC(=NN3)c4ccc(C)s4)c(Cl)nc2c1"}, {"compound_id": 3220072, "pref_name": "D-GLUCITOL 1,4-BIS(BROMOACETATE)", "inchikey": "WGVYUKKDEMOGFQ-MLTZYSBQSA-N", "inchi": "InChI=1S/C10H16Br2O8/c11-1-7(16)19-4-6(15)9(18)10(5(14)3-13)20-8(17)2-12/h5-6,9-10,13-15,18H,1-4H2/t5-,6+,9-,10-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](OC(=O)CBr)[C@H](O)[C@@H](O)COC(=O)CBr"}, {"compound_id": 3451672, "pref_name": "SPIRO[4-PHENYLCYCLOHEXYL-2,4'-(2,3-DIHYDRO-7-METHOXY-4H-1-BENZOPYRAN-4-ONE)]", "inchikey": "NISOEWDVQXLHRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O3/c1-23-17-7-8-18-19(22)14-21(24-20(18)13-17)11-9-16(10-12-21)15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3", "smiles": "COc1ccc2C(=O)CC3(CCC(CC3)c4ccccc4)Oc2c1"}, {"compound_id": 3449909, "pref_name": "RAC-(E)-2-(2-((1-(4-TERT-BUTYLPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "TUNYHJNYSJSZFN-PCLIKHOPSA-N", "inchi": "InChI=1S/C23H30N2O3/c1-16(17-11-13-19(14-12-17)23(2,3)4)25-28-15-18-9-7-8-10-20(18)21(27-6)22(26)24-5/h7-14,21H,15H2,1-6H3,(H,24,26)/b25-16+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccc(cc2)C(C)(C)C"}, {"compound_id": 3226420, "pref_name": "BENZENE-1,2,3,5-TETRACARBONYL TETRACHLORIDE", "inchikey": "MANRPJCKLHWREF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H2Cl4O4/c11-7(15)3-1-4(8(12)16)6(10(14)18)5(2-3)9(13)17/h1-2H", "smiles": "O=C(Cl)C=1C=C(C(=O)Cl)C(C(=O)Cl)=C(C1)C(=O)Cl"}, {"compound_id": 3455535, "pref_name": "3-(3,4-DICHLOROPHENOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "DJDMVFBCPFVIES-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11Cl2F3N2O/c1-10-7-14(11-3-2-4-12(8-11)18(21,22)23)17(25-24-10)26-13-5-6-15(19)16(20)9-13/h2-9H,1H3", "smiles": "Cc1cc(c(Oc2ccc(Cl)c(Cl)c2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3231663, "pref_name": "BENZENE, 1,2-DICHLORO-4-ISOTHIOCYANATO- (9CI)", "inchikey": "OSBIEFWIIINTNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H", "smiles": "Clc1c(Cl)cc(cc1)N=C=S"}, {"compound_id": 3221231, "pref_name": "(E,E)-2,4-DECADIENAL", "inchikey": "JZQKTMZYLHNFPL-BLHCBFLLSA-N", "inchi": "InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+", "smiles": "CCCCC/C=C/C=C/C=O"}, {"compound_id": 3457902, "pref_name": "N-(4-BROMOBENZYLIDENE)-6-METHOXYBENZO[D]THIAZOL-2-AMINE", "inchikey": "VLMNHXZJFXAYGU-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H11BrN2OS/c1-19-12-6-7-13-14(8-12)20-15(18-13)17-9-10-2-4-11(16)5-3-10/h2-9H,1H3/b17-9+", "smiles": "COc1ccc2nc(\\N=C\\c3ccc(Br)cc3)sc2c1"}, {"compound_id": 3439970, "pref_name": "8-BROMO-6-HYDRAZINOBENZOTHIENO[3,2-D][1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE", "inchikey": "NBTXKUZTEYIEPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7BrN6S/c12-6-3-1-2-5-7-9(19-8(5)6)10(15-13)17-18-4-14-16-11(7)18/h1-4H,13H2,(H,15,17)", "smiles": "NNc1nn2cnnc2c3c4cccc(Br)c4sc13"}, {"compound_id": 3239316, "pref_name": "ETHYL 9-OXO-9H-THIOXANTHENE-2-CARBOXYLATE", "inchikey": "PKUZBJXWIOTQFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3S/c1-2-19-16(18)10-7-8-14-12(9-10)15(17)11-5-3-4-6-13(11)20-14/h3-9H,2H2,1H3", "smiles": "CCOC(=O)c1cc2c(sc3c(cccc3)c2=O)cc1"}, {"compound_id": 3240497, "pref_name": "GERMANIUM DIOXIDE", "inchikey": "YBMRDBCBODYGJE-UHFFFAOYSA-N", "inchi": "InChI=1S/GeO2/c2-1-3", "smiles": "O=[Ge]=O"}, {"compound_id": 3239457, "pref_name": "2-(4-METHOXYPHENYL)-2-PYRROLIDIN-1-YLACETAMIDE", "inchikey": "QBDZSPPNNATJJA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2O2/c1-17-11-6-4-10(5-7-11)12(13(14)16)15-8-2-3-9-15/h4-7,12H,2-3,8-9H2,1H3,(H2,14,16)", "smiles": "O=C(N)C(C1=CC=C(OC)C=C1)N2CCCC2"}, {"compound_id": 3197100, "pref_name": "2,4-HEXADIENYL BUTYRATE", "inchikey": "PTJGYWXDEDRLPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+", "smiles": "CCCC(=O)OC/C=C/C=C/C"}, {"compound_id": 3210721, "pref_name": "N-OXIDE ABIRATERONE", "inchikey": "CZKQCNRNNUYEPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO2/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(27)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3", "smiles": "CC12CCC(CC1=CCC1C3CC=C(c4cccn(=O)c4)C3(C)CCC21)O"}, {"compound_id": 3257042, "pref_name": "CLANOBUTIN", "inchikey": "VUPBWNXFSDRWJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNO4/c1-24-16-10-8-15(9-11-16)20(12-2-3-17(21)22)18(23)13-4-6-14(19)7-5-13/h4-11H,2-3,12H2,1H3,(H,21,22)", "smiles": "COC1=CC=C(C=C1)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl"}, {"compound_id": 3206875, "pref_name": "TRICHLOROPENTYLSILANE", "inchikey": "KWDQAHIRKOXFAV-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11Cl3Si/c1-2-3-4-5-9(6,7)8/h2-5H2,1H3", "smiles": "Cl[Si](Cl)(Cl)CCCCC"}, {"compound_id": 3195032, "pref_name": "4-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-N,N-DIETHYL-5-METHYL-O-ANISIDINE", "inchikey": "BXFGUKZOMXCIDY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20ClN5O5/c1-5-22(6-2)15-7-11(3)14(10-17(15)29-4)20-21-18-13(19)8-12(23(25)26)9-16(18)24(27)28/h7-10H,5-6H2,1-4H3", "smiles": "O=[N+]([O-])C1=CC(Cl)=C(N=NC=2C=C(OC)C(=CC2C)N(CC)CC)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3428451, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-HEXYL-3-((2-METHYLTHIAZOL-4-YL)METHYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "CPWUXZUEKSCXQA-PKAZHMFMSA-N", "inchi": "InChI=1S/C31H39N5O4S/c1-5-7-9-10-16-34-29(37)27(36(31(34)39)20-25-21-41-22(3)33-25)17-26-18-32-28(11-8-6-2)35(26)19-23-12-14-24(15-13-23)30(38)40-4/h12-15,17-18,21H,5-11,16,19-20H2,1-4H3/b27-17-", "smiles": "CCCCCCN1C(=O)N(Cc2csc(C)n2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3195974, "pref_name": "EVANDAMINE", "inchikey": "GINRFPGQEWNBJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N4S/c1-7-6-10(12)14-15(7)11-13-8-4-2-3-5-9(8)16-11/h7H,2-6H2,1H3,(H2,12,14)", "smiles": "CC1CC(=NN1c2sc3CCCCc3n2)N"}, {"compound_id": 3214577, "pref_name": "4-ACETOXY-3-METHOXYBENZOYL CHLORIDE", "inchikey": "YRZKSSFRGXBQKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClO4/c1-6(12)15-8-4-3-7(10(11)13)5-9(8)14-2/h3-5H,1-2H3", "smiles": "COc1c(OC(=O)C)ccc(c1)C(=O)Cl"}, {"compound_id": 3431865, "pref_name": "2-(4-AMINO-5-(4-HYDROXYPHENETHYL)-4H-1,2,4-TRIAZOL-3-YLTHIO)-1-(5-(4-(DIMETHYLAMINO)PHENYL)-3-(THIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHANONE ", "inchikey": "FLZAUNQGKRUPPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N7O2S2/c1-32(2)20-10-8-19(9-11-20)23-16-22(24-4-3-15-37-24)31-34(23)26(36)17-38-27-30-29-25(33(27)28)14-7-18-5-12-21(35)13-6-18/h3-6,8-13,15,23,35H,7,14,16-17,28H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2C(=O)CSc3nnc(CCc4ccc(O)cc4)n3N)c5cccs5"}, {"compound_id": 3249284, "pref_name": "2-(3-BROMOPHENYL)-5-(2-NAPHTHYL)-1,3,4-OXADIAZOLE", "inchikey": "IGQXJSGMCQCEQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11BrN2O/c19-16-7-3-6-14(11-16)17-20-21-18(22-17)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H", "smiles": "Brc1cccc(c1)c1nnc(o1)c1ccc2ccccc2c1"}, {"compound_id": 3201441, "pref_name": "METHYL-?-D-MANNOSIDE", "inchikey": "HOVAGTYPODGVJG-VEIUFWFVSA-N", "inchi": "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1", "smiles": "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3460038, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-METHYL 1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXYLATE", "inchikey": "IVJOAORQVUYFDW-ICVGDBTHSA-N", "inchi": "InChI=1S/C21H33NO3/c1-20-11-9-15-13(14(20)6-7-16(20)19(24)25-4)5-8-17-21(15,2)12-10-18(23)22(17)3/h13-17H,5-12H2,1-4H3/t13-,14-,15-,16+,17+,20-,21+/m0/s1", "smiles": "COC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3206021, "pref_name": "2-ETHYLHEXYL ISOCYANATOCARBONATE", "inchikey": "ZVKNHRRUOLQYPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO4/c1-3-5-6-9(4-2)7-14-10(13)15-11-8-12/h9H,3-7H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)ON=C=O"}, {"compound_id": 3438970, "pref_name": "6-(1H-BENZO[D]IMIDAZOL-2-YLAMINO)PYRIDAZIN-3(2H)-ONE", "inchikey": "ILCDNUWJITYEPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N5O/c17-10-6-5-9(15-16-10)14-11-12-7-3-1-2-4-8(7)13-11/h1-6H,(H,16,17)(H2,12,13,14,15)", "smiles": "O=C1NN=C(Nc2nc3ccccc3[nH]2)C=C1"}, {"compound_id": 3444394, "pref_name": "4-(2-((R)-1-CARBOXYETHYL)-4-HYDROXY-7-OXO-2H-FURO[2,3-F]ISOINDOL-6(3H,5H,7H)-YL)PENTANOIC ACID", "inchikey": "UEYUGQNDRBSZRZ-XQVHRTOBSA-N", "inchi": "InChI=1S/C18H21NO7/c1-8(3-4-15(20)21)19-7-12-10(17(19)23)5-14-11(16(12)22)6-13(26-14)9(2)18(24)25/h5,8-9,13,22H,3-4,6-7H2,1-2H3,(H,20,21)(H,24,25)/t8?,9-,13?/m1/s1", "smiles": "CC(CCC(=O)O)N1Cc2c(O)c3CC(Oc3cc2C1=O)[C@@H](C)C(=O)O"}, {"compound_id": 3204271, "pref_name": "6-METHYLERGOLIN-8\u00df-AMINE", "inchikey": "KGUBZNRUCSWDAU-MPKXVKKWSA-N", "inchi": "InChI=1/C15H19N3/c1-18-8-10(16)6-12-11-3-2-4-13-15(11)9(7-17-13)5-14(12)18/h2-4,7,10,12,14,17H,5-6,8,16H2,1H3", "smiles": "NC1CN(C)C2CC3=CNC4=CC=CC(=C43)C2C1"}, {"compound_id": 2324332, "pref_name": "ILEPATRIL", "inchikey": "FXKFFTMLFPWYFH-RDGPPVDQSA-N", "inchi": "InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1", "smiles": "CC(=O)S[C@H](C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O)C(C)C"}, {"compound_id": 3209474, "pref_name": "3-METHYL-4-NITROBENZOIC ACID", "inchikey": "XDTTUTIFWDAMIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)", "smiles": "Cc1cc(ccc1[N+](=O)[O-])C(=O)O"}, {"compound_id": 2318639, "pref_name": "ALCLOFENAC", "inchikey": "ARHWPKZXBHOEEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)", "smiles": "C=CCOc1ccc(CC(=O)O)cc1Cl"}, {"compound_id": 3249588, "pref_name": "3-ETHYL-5-[1-METHYL-2-(1-METHYL-2-PYRROLIDINYLIDENE)ETHYLIDENE]-2-THIOXOOXAZOLIDIN-4-ONE", "inchikey": "LEOSWUSPSSGMKS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2O2S/c1-4-15-12(16)11(17-13(15)18)9(2)8-10-6-5-7-14(10)3/h8H,4-7H2,1-3H3", "smiles": "O=C1C(OC(=S)N1CC)=C(C=C2N(C)CCC2)C"}, {"compound_id": 3198342, "pref_name": "NONADECYLCYCLOHEXANE", "inchikey": "YVTPTBVYGTYTKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-23-20-18-21-24-25/h25H,2-24H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCC1CCCCC1"}, {"compound_id": 2318931, "pref_name": "TEMAFLOXACIN", "inchikey": "QKDHBVNJCZBTMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)", "smiles": "CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1"}, {"compound_id": 3440378, "pref_name": "(2-CHLORO-4-ETHANESULFONYL-3-ETHOXY-PHENYL)-[3-HYDROXY-5-METHYL-2-(1-METHYL-1H-PYRROL-2-YL)-3H-IMIDAZOL-4-YL]-METHANONE", "inchikey": "XXJGRUKZHWSFJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O5S/c1-5-29-19-15(30(27,28)6-2)10-9-13(16(19)21)18(25)17-12(3)22-20(24(17)26)14-8-7-11-23(14)4/h7-11,26H,5-6H2,1-4H3", "smiles": "CCOc1c(Cl)c(ccc1S(=O)(=O)CC)C(=O)c2c(C)nc(c3cccn3C)n2O"}, {"compound_id": 3445819, "pref_name": "N-CHLOROACETYL-3-ISOPROPYL-2,6-DIPHENYLPIPERIDIN-4-ONE", "inchikey": "VMVFRSFCWUVWNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClNO2/c1-15(2)21-19(25)13-18(16-9-5-3-6-10-16)24(20(26)14-23)22(21)17-11-7-4-8-12-17/h3-12,15,18,21-22H,13-14H2,1-2H3", "smiles": "CC(C)C1C(N(C(CC1=O)c2ccccc2)C(=O)CCl)c3ccccc3"}, {"compound_id": 3196900, "pref_name": "ALIZARINE ORANGE", "inchikey": "XZSUEVFAMOKROK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7NO6/c16-11-6-3-1-2-4-7(6)12(17)10-8(11)5-9(15(20)21)13(18)14(10)19/h1-5,18-19H", "smiles": "Oc1c(O)c2c(cc1[N+](=O)[O-])C(=O)c1ccccc1C2=O"}, {"compound_id": 3203856, "pref_name": "S-((PERFLUORO-9-METHYLDECYL)ETHYL) 2-METHYL-2-PROPENETHIOATE", "inchikey": "ZBPHBMSKQBHWJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9F23OS/c1-5(2)6(41)42-4-3-7(18,19)9(21,22)11(25,26)13(29,30)15(33,34)14(31,32)12(27,28)10(23,24)8(20,16(35,36)37)17(38,39)40/h1,3-4H2,2H3", "smiles": "CC(=C)C(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3456133, "pref_name": "(E)-3-(4-(DIMETHYLAMINO)PHENYL)-1-(5-PROPYLPYRAZIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "RADPDBWPCSONNP-DHZHZOJOSA-N", "inchi": "InChI=1S/C18H21N3O/c1-4-5-15-12-20-17(13-19-15)18(22)11-8-14-6-9-16(10-7-14)21(2)3/h6-13H,4-5H2,1-3H3/b11-8+", "smiles": "CCCc1cnc(cn1)C(=O)\\C=C\\c2ccc(cc2)N(C)C"}, {"compound_id": 3215972, "pref_name": "N,N-TETRAMETHYLCYSTAMINE", "inchikey": "BAEWLQWSDPXZDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2S2/c1-9(2)5-7-11-12-8-6-10(3)4/h5-8H2,1-4H3", "smiles": "CN(C)CCSSCCN(C)C"}, {"compound_id": 3431353, "pref_name": "2-{3-[3-(2,5-DIOXO-4-PHENYLAMINO-2,5-DIHYDRO-1H-PYRROL-3-YL)-INDOL-1-YL]-PROPYL}-ISOTHIOUREA", "inchikey": "FJQLQQSUKIIOJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N5O2S.BrH/c23-22(24)30-12-6-11-27-13-16(15-9-4-5-10-17(15)27)18-19(21(29)26-20(18)28)25-14-7-2-1-3-8-14;/h1-5,7-10,13H,6,11-12H2,(H3,23,24)(H2,25,26,28,29);1H", "smiles": "Br.NC(=N)SCCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c4ccccc14"}, {"compound_id": 3212487, "pref_name": "BENZOIC ACID, 2-[(4-CHLOROPHENYL)THIO]-", "inchikey": "NKMIZDAAUIGVMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO2S/c14-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(15)16/h1-8H,(H,15,16)", "smiles": "OC(=O)c1ccccc1Sc1ccc(Cl)cc1"}, {"compound_id": 3443873, "pref_name": "9-FLUORO-2,3-DIHYDRO-6-[3-(4,5-DIHYDRO-4-(3-OXOBUTYL)-5-SULFANYLENE-1,3,4-OXADIAZOL-2-YL]-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-[1,4]OXAZINO[2,3,4-IJ]QUINOLIN-7-ONE", "inchikey": "FECLVBOEJWWJHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26FN5O4S/c1-13-12-32-21-18-15(10-17(24)19(21)27-8-6-26(3)7-9-27)20(31)16(11-28(13)18)22-25-29(23(34)33-22)5-4-14(2)30/h10-11,13H,4-9,12H2,1-3H3", "smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C5=NN(CCC(=O)C)C(=S)O5"}, {"compound_id": 3250205, "pref_name": "O-DEMETHYL-KR-60436", "inchikey": "GGMKFKAZYCZEKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20F3N3O3/c1-12-11-13(29)5-6-16(12)27-9-7-15-19(27)14-3-2-4-17(30-21(22,23)24)18(14)26-20(15)25-8-10-28/h2-6,11,28-29H,7-10H2,1H3,(H,25,26)", "smiles": "Cc1cc(ccc1N1CCc2c1c1cccc(c1[nH]c2=NCCO)OC(F)(F)F)O"}, {"compound_id": 3221502, "pref_name": "PIPACYCLINE", "inchikey": "FEYLEYUKAADMSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,20-22,34-35,41-42H,7-14H2,1-3H3,(H,30,40)", "smiles": "CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)C(=C(/O)NCN5CCN(CCO)CC5)C1=O"}, {"compound_id": 3457311, "pref_name": "6-METHYL-1,1-DIOXO-2,3-DIHYDRO-1H-1 LAMBDA*6*-IMIDAZO[2,1-B]THIAZOLE-5-CARBOXYLIC ACID PHENYLAMIDE", "inchikey": "YKTGPDPHYCYMCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3S/c1-9-11(12(17)15-10-5-3-2-4-6-10)16-7-8-20(18,19)13(16)14-9/h2-6H,7-8H2,1H3,(H,15,17)", "smiles": "Cc1nc2n(CCS2(=O)=O)c1C(=O)Nc3ccccc3"}, {"compound_id": 3241875, "pref_name": "1,2-BENZENEDIAMINE, 4-METHOXY- (9CI)", "inchikey": "AGAHETWGCFCMDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3", "smiles": "COc1cc(N)c(N)cc1"}, {"compound_id": 3241592, "pref_name": "2-FLUOROPHENYLACETONITRILE", "inchikey": "DAVJMKMVLKOQQC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6FN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2", "smiles": "N#CCC=1C=CC=CC1F"}, {"compound_id": 3198674, "pref_name": "3,5,6-TRICHLOROPERFLUOROHEXANOIC ACID", "inchikey": "ANRGSWRBGXZQLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HCl3F8O2/c7-3(12,2(10,11)1(18)19)5(14,15)4(8,13)6(9,16)17/h(H,18,19)", "smiles": "OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl"}, {"compound_id": 3214840, "pref_name": "4-METHOXY-2-METHYL-N-PHENYLANILINE", "inchikey": "CYMPUOGZUXAIMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO/c1-11-10-13(16-2)8-9-14(11)15-12-6-4-3-5-7-12/h3-10,15H,1-2H3", "smiles": "COc1cc(C)c(Nc2ccccc2)cc1"}, {"compound_id": 3457618, "pref_name": "2-(4-(3-(5-(4-BROMOPHENYL)-1,3,4-OXADIAZOL-2-YLTHIO)PROPYL)PIPERAZIN-1-YL)BENZO[D]OXAZOLE", "inchikey": "NFLDZQKVYDYMSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22BrN5O2S/c23-17-8-6-16(7-9-17)20-25-26-22(30-20)31-15-3-10-27-11-13-28(14-12-27)21-24-18-4-1-2-5-19(18)29-21/h1-2,4-9H,3,10-15H2", "smiles": "Brc1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4oc5ccccc5n4)nn2"}, {"compound_id": 3239464, "pref_name": "N,N'-METHYLENEBISACRYLAMIDE", "inchikey": "ZIUHHBKFKCYYJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11)", "smiles": "C=CC(=O)NCNC(=O)C=C"}, {"compound_id": 3228387, "pref_name": "4,4'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[2,4-DIHYDRO-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE]", "inchikey": "ROBHRZYBQRKAQY-UHFFFAOYSA-N", "inchi": "InChI=1/C34H30N8O4/c1-21-31(33(43)41(39-21)25-11-7-5-8-12-25)37-35-27-17-15-23(19-29(27)45-3)24-16-18-28(30(20-24)46-4)36-38-32-22(2)40-42(34(32)44)26-13-9-6-10-14-26/h5-20,31-32H,1-4H3", "smiles": "O=C1N(N=C(C)C1N=NC=2C=CC(=CC2OC)C3=CC=C(N=NC4C(=O)N(N=C4C)C=5C=CC=CC5)C(OC)=C3)C=6C=CC=CC6"}, {"compound_id": 3233110, "pref_name": "6-PARADOL", "inchikey": "CZNLTCTYLMYLHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3", "smiles": "CCCCCCCC(=O)CCc1cc(OC)c(O)cc1"}, {"compound_id": 3205472, "pref_name": "N-HEXADECYL-GALLATE", "inchikey": "TYCUSKFOGZNIBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(24)22(26)21(25)18-19/h17-18,24-26H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3227599, "pref_name": "ETHOPABATE", "inchikey": "GOVWOKSKFSBNGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14)", "smiles": "CCOc1cc(ccc1C(=O)OC)NC(=O)C"}, {"compound_id": 3455352, "pref_name": "ETHYL 2-(2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDO)BUTANOATE", "inchikey": "BDJSTCPTVSQYDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClNO3/c1-5-15(18(22)23-6-2)20(16(21)12-19)17(13(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12H2,1-4H3", "smiles": "CCOC(=O)C(CC)N(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3456011, "pref_name": "4-(METHYLTHIO)PHENYL METHYLCARBAMATE", "inchikey": "YOTYFRXWCPGNJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2S/c1-10-9(11)12-7-3-5-8(13-2)6-4-7/h3-6H,1-2H3,(H,10,11)", "smiles": "CNC(=O)Oc1ccc(SC)cc1"}, {"compound_id": 3212656, "pref_name": "C16-LAS M=11, N=3", "inchikey": "ODIZITQVPSOVAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O3S/c1-3-5-6-7-8-9-10-11-12-13-15-20(14-4-2)21-16-18-22(19-17-21)26(23,24)25/h16-20H,3-15H2,1-2H3,(H,23,24,25)", "smiles": "OS(=O)(C1=CC=C(C=C1)C(CCC)CCCCCCCCCCCC)=O"}, {"compound_id": 3430933, "pref_name": "PINITOL", "inchikey": "DSCFFEYYQKSRSV-KLJZZCKASA-N", "inchi": "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1", "smiles": "CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3246642, "pref_name": "4'-METHYLBUTYROPHENONE", "inchikey": "CIYAESDXUTVTAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3", "smiles": "CCCC(=O)c1ccc(C)cc1"}, {"compound_id": 3222754, "pref_name": "POLYGLYCERIN-3", "inchikey": "AGNTUZCMJBTHOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O7/c10-1-7(12)3-15-5-9(14)6-16-4-8(13)2-11/h7-14H,1-6H2", "smiles": "OCC(O)COCC(O)COCC(O)CO"}, {"compound_id": 3455047, "pref_name": "(TETRAHYDROFURAN-2-YL)METHYL ACETATE", "inchikey": "AAQDYYFAFXGBFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-6(8)10-5-7-3-2-4-9-7/h7H,2-5H2,1H3", "smiles": "CC(=O)OCC1CCCO1"}, {"compound_id": 3214954, "pref_name": "ETHIONINE", "inchikey": "GGLZPLKKBSSKCX-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1", "smiles": "CCSCC[C@H](N)C(=O)O"}, {"compound_id": 3258399, "pref_name": "2-[3-[5-CHLORO-1-ETHYL-1,3-DIHYDRO-3-[2-MORPHOLINOETHYL]-2H-BENZIMIDAZOL-2-YLIDENE]PROP-1-ENYL]-3-ETHYLBENZOXAZOLIUM IODIDE", "inchikey": "FDZJJIPJNDQFMS-UHFFFAOYSA-M", "inchi": "InChI=1/C27H32ClN4O2.HI/c1-3-30-22-13-12-21(28)20-24(22)32(15-14-29-16-18-33-19-17-29)26(30)10-7-11-27-31(4-2)23-8-5-6-9-25(23)34-27;/h5-13,20H,3-4,14-19H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].ClC1=CC=C2C(=C1)N(C(=CC=CC=3OC=4C=CC=CC4[N+]3CC)N2CC)CCN5CCOCC5"}, {"compound_id": 3438817, "pref_name": "9-(4-(4,4,4-TRIFLUOROBUTYL)PIPERAZINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "YLSFUZGVNLOKRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24F3N3O2S/c22-21(23,24)5-1-6-26-7-9-27(10-8-26)20(29)14-2-3-18-16(12-14)15-4-11-30-13-17(15)19(28)25-18/h2-3,12H,1,4-11,13H2,(H,25,28)", "smiles": "FC(F)(F)CCCN1CCN(CC1)C(=O)c2ccc3NC(=O)C4=C(CCSC4)c3c2"}, {"compound_id": 3243952, "pref_name": "1-PROPENE, 3,3-DIMETHOXY-", "inchikey": "OBWGMYALGNDUNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-4-5(6-2)7-3/h4-5H,1H2,2-3H3", "smiles": "COC(OC)C=C"}, {"compound_id": 3203550, "pref_name": "3-METHYLCYCLOHEX-2-EN-1-OL", "inchikey": "XNDZQQSKSQTQQD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O/c1-6-3-2-4-7(8)5-6/h5,7-8H,2-4H2,1H3", "smiles": "OC1C=C(C)CCC1"}, {"compound_id": 2324126, "pref_name": "TIGILANOL TIGLATE", "inchikey": "YLQZMOUMDYVSQR-FOWZUWBHSA-N", "inchi": "InChI=1S/C30H42O10/c1-9-13(3)23(33)38-21-16(6)28(36)17-11-15(5)20(32)29(17,37)25(35)27(12-31)22(39-27)18(28)19-26(7,8)30(19,21)40-24(34)14(4)10-2/h9,11,14,16-19,21-22,25,31,35-37H,10,12H2,1-8H3/b13-9+/t14-,16+,17-,18+,19+,21+,22-,25+,27-,28-,29+,30+/m0/s1", "smiles": "C/C=C(\\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@@H]3C(C)(C)[C@]13OC(=O)[C@@H](C)CC)[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]12"}, {"compound_id": 3230957, "pref_name": "2-CYANO-2-[3-[[4-(1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)PHENYL]AMINO]-1H-ISOINDOL-1-YLIDENE]ACETAMIDE", "inchikey": "XHTAFVMLAHEELK-UHFFFAOYSA-N", "inchi": "InChI=1/C25H15N5O3/c26-13-20(22(27)31)21-16-5-1-2-6-17(16)23(29-21)28-14-9-11-15(12-10-14)30-24(32)18-7-3-4-8-19(18)25(30)33/h1-12H,(H2,27,31)(H,28,29)", "smiles": "N#CC(C(=O)N)=C1N=C(NC2=CC=C(C=C2)N3C(=O)C=4C=CC=CC4C3=O)C=5C=CC=CC15"}, {"compound_id": 3246732, "pref_name": "1H,1H,3H-PERFLUOROBUTYL ACRYLATE", "inchikey": "LMVLEDTVXAGBJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F6O2/c1-2-4(14)15-3-6(9,10)5(8)7(11,12)13/h2,5H,1,3H2", "smiles": "FC(C(F)(F)F)C(F)(F)COC(=O)C=C"}, {"compound_id": 3200823, "pref_name": "SEC-BUTYL CHLOROFORMATE", "inchikey": "YSMHTFWPDRJCMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO2/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3", "smiles": "CCC(C)OC(Cl)=O"}, {"compound_id": 3199628, "pref_name": "NITROGEN MUSTARD (HN-1)", "inchikey": "UQZPGHOJMQTOHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13Cl2N/c1-2-9(5-3-7)6-4-8/h2-6H2,1H3", "smiles": "CCN(CCCl)CCCl"}, {"compound_id": 3249304, "pref_name": "GUANOSINE", "inchikey": "NYHBQMYGNKIUIF-UUOKFMHZSA-N", "inchi": "InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1", "smiles": "Nc1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1"}, {"compound_id": 3443742, "pref_name": "(5E)-6-[1,3-DIPHENYL-1H-PYRAZOL-4-YL]-4-OXOHEX-5-ENOIC ACID", "inchikey": "PBKSOSOOJRCEJH-VAWYXSNFSA-N", "inchi": "InChI=1S/C21H18N2O3/c24-19(13-14-20(25)26)12-11-17-15-23(18-9-5-2-6-10-18)22-21(17)16-7-3-1-4-8-16/h1-12,15H,13-14H2,(H,25,26)/b12-11+", "smiles": "OC(=O)CCC(=O)\\C=C\\c1cn(nc1c2ccccc2)c3ccccc3"}, {"compound_id": 3199236, "pref_name": "KETO-PANTOYLLACTONE", "inchikey": "HRTOQFBQOFIFEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3", "smiles": "CC1(C)COC(=O)C1=O"}, {"compound_id": 2323758, "pref_name": "ARFOLITIXORIN", "inchikey": "QYNUQALWYRSVHF-OLZOCXBDSA-N", "inchi": "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1", "smiles": "Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C[C@H]1CN2"}, {"compound_id": 3203467, "pref_name": "4-[2-(1-HYDROXYETHYL)-3-METHYL-5-BENZOFURYL]FURAN-2(5H)-ONE", "inchikey": "MQNWWJVIEQBJJO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O4/c1-8-12-5-10(11-6-14(17)18-7-11)3-4-13(12)19-15(8)9(2)16/h3-6,9,16H,7H2,1-2H3", "smiles": "O=C1OCC(=C1)C=2C=CC=3OC(=C(C3C2)C)C(O)C"}, {"compound_id": 2320755, "pref_name": "MP-412", "inchikey": "BRZCZOWSDKKGGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28ClFN6O.2C7H8O3S/c1-5-24(36)33-23-15-18(8-9-27(2,3)35-12-10-34(4)11-13-35)14-22-25(23)26(31-17-30-22)32-19-6-7-21(29)20(28)16-19;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32);2*2-5H,1H3,(H,8,9,10)", "smiles": "C=CC(=O)Nc1cc(C#CC(C)(C)N2CCN(C)CC2)cc2ncnc(Nc3ccc(F)c(Cl)c3)c12.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1"}, {"compound_id": 3224134, "pref_name": "1H-PURINE, 6-METHYL-", "inchikey": "SYMHUEFSSMBHJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)", "smiles": "Cc1ncnc2c1[nH]cn2"}, {"compound_id": 3215943, "pref_name": "DISODIUM 5,5'-[THIOBIS(P-PHENYLENEAZO)]DISALICYLATE", "inchikey": "XJOHJQHIUPCTSS-UHFFFAOYSA-L", "inchi": "InChI=1/C26H18N4O6S.2Na/c31-23-11-5-17(13-21(23)25(33)34)29-27-15-1-7-19(8-2-15)37-20-9-3-16(4-10-20)28-30-18-6-12-24(32)22(14-18)26(35)36;;/h1-14,31-32H,(H,33,34)(H,35,36);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(SC3=CC=C(N=NC4=CC=C(O)C(=C4)C(=O)[O-])C=C3)C=C2)=CC=C1O"}, {"compound_id": 3241893, "pref_name": "DIHEPTYL PHTHALATE", "inchikey": "JQCXWCOOWVGKMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3", "smiles": "CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC"}, {"compound_id": 3249218, "pref_name": "ETHANONE, 1-(4-METHOXY-2,2,6,6-TETRAMETHYL-3-CYCLOHEXEN-1-YL)-", "inchikey": "ZGMRSDALCWKJIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-9(14)11-12(2,3)7-10(15-6)8-13(11,4)5/h7,11H,8H2,1-6H3", "smiles": "COC1=CC(C)(C)C(C(C)=O)C(C)(C)C1"}, {"compound_id": 2319606, "pref_name": "DASOLAMPANEL", "inchikey": "LAKQPSQCICNZII-NOHGZBONSA-N", "inchi": "InChI=1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1", "smiles": "O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cccc(Cl)c3-c3nnn[nH]3)CC[C@H]2CN1"}, {"compound_id": 3439324, "pref_name": "(3-(1H-BENZO[D]IMIDAZOL-2-YL)-5-(4-FLUOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "KNNCHUHRDAXEHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16FN5O/c23-16-7-5-14(6-8-16)20-13-19(21-25-17-3-1-2-4-18(17)26-21)27-28(20)22(29)15-9-11-24-12-10-15/h1-12,20H,13H2,(H,25,26)", "smiles": "Fc1ccc(cc1)C2CC(=NN2C(=O)c3ccncc3)c4nc5ccccc5[nH]4"}, {"compound_id": 2126229, "pref_name": "CHLORMADINONE ACETATE", "inchikey": "QMBJSIBWORFWQT-DFXBJWIESA-N", "inchi": "InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1", "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3236841, "pref_name": "TRICYCLO(3.3.1.13,7)DECANE-1-CARBONITRILE", "inchikey": "FQFZASRJFRAEIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2/t8-,9+,10-,11-", "smiles": "N#CC12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3246314, "pref_name": "SODIUM NAPHTHALENE-2-SULPHONATE", "inchikey": "KVBGVZZKJNLNJU-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/p-1", "smiles": "[O-]S(=O)(=O)c1ccc2ccccc2c1"}, {"compound_id": 3450311, "pref_name": "N-(2-ETHYLTHIOPHEN-3-YL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "WVHRKPXAXPXXOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12F3N3OS/c1-3-9-8(4-5-20-9)16-11(19)7-6-18(2)17-10(7)12(13,14)15/h4-6H,3H2,1-2H3,(H,16,19)", "smiles": "CCc1sccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3197030, "pref_name": "BENZENECARBOTHIOIC ACID", "inchikey": "UIJGNTRUPZPVNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)", "smiles": "SC(=O)c1ccccc1"}, {"compound_id": 3455858, "pref_name": "(E)-2-(2-((5-CHLORO-3-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "DBECZZDYDCDINB-ZVHZXABRSA-N", "inchi": "InChI=1S/C17H15ClF3N3O3/c1-22-15(25)14(24-26-2)12-6-4-3-5-10(12)9-27-16-13(17(19,20)21)7-11(18)8-23-16/h3-8H,9H2,1-2H3,(H,22,25)/b24-14+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ncc(Cl)cc2C(F)(F)F"}, {"compound_id": 3248654, "pref_name": "(R,*)-(\u00b1)-4-[1-HYDROXY-2-[(1-METHYLETHYL)AMINO]BUTYL]PYROCATECHOL HYDROCHLORIDE", "inchikey": "HUYWAWARQUIQLE-MFKMUULPSA-N", "inchi": "InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/t10-,13+/m1/s1", "smiles": "[Cl-].CC[C@@H](NC(C)C)[C@@H](O)c1ccc(O)c(O)c1.[H+]"}, {"compound_id": 3230411, "pref_name": "CHLORO(PHENYL)ACETYL CHLORIDE", "inchikey": "FGEAOSXMQZWHIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6Cl2O/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H", "smiles": "O=C(Cl)C(Cl)C=1C=CC=CC1"}, {"compound_id": 3218053, "pref_name": "CATALPOL", "inchikey": "LHDWRKICQLTVDL-PZYDOOQISA-N", "inchi": "InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1", "smiles": "OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3451031, "pref_name": "2-(3-CHLOROPHENYL)-5-((5-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-1,3,4-THIADIAZOLE", "inchikey": "BXMGEXIORVWUBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4S2/c1-10-5-6-13-14(7-10)20-15(19-13)9-23-17-22-21-16(24-17)11-3-2-4-12(18)8-11/h2-8H,9H2,1H3,(H,19,20)", "smiles": "Cc1ccc2[nH]c(CSc3nnc(s3)c4cccc(Cl)c4)nc2c1"}, {"compound_id": 3205996, "pref_name": "ISOVALTRATE", "inchikey": "XLACUABANMZLCJ-KVJIRVJXSA-N", "inchi": "InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20?,21-,22+/m0/s1", "smiles": "CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)C)[C@@]12CO1"}, {"compound_id": 3200653, "pref_name": "3-BROMOPROPYLTRICHLOROSILANE", "inchikey": "UUNGBOQAZQUJMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6BrCl3Si/c4-2-1-3-8(5,6)7/h1-3H2", "smiles": "Cl[Si](Cl)(Cl)CCCBr"}, {"compound_id": 3260147, "pref_name": "(E)-3-(DIMETHYLAMINO)-1-PYRIDIN-3-YLPROP-2-EN-1-ONE", "inchikey": "MZLRFUCMBQWLNV-FNORWQNLSA-N", "inchi": "InChI=1S/C10H12N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-8H,1-2H3/b7-5+", "smiles": "CN(C)C=CC(=O)C1=CN=CC=C1"}, {"compound_id": 3435519, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-2-METHYL-2,3-DIHYDROBENZOFURAN-4-CARBOHYDRAZIDE", "inchikey": "BUNWEWRCVFOTMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O3/c1-14-10-15(2)12-17(11-14)22(27)25(23(4,5)6)24-21(26)18-8-7-9-20-19(18)13-16(3)28-20/h7-12,16H,13H2,1-6H3,(H,24,26)", "smiles": "CC1Cc2c(O1)cccc2C(=O)NN(C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3441638, "pref_name": "5-(5-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,3,4-OXADIAZOL-2-YL)PYRIDIN-2(1H)-ONE", "inchikey": "ZWQAVDKCAPDHDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N5O2S/c1-5-8(18-15-12-5)10-14-13-9(17-10)6-2-3-7(16)11-4-6/h2-4H,1H3,(H,11,16)", "smiles": "Cc1nnsc1c2oc(nn2)C3=CNC(=O)C=C3"}, {"compound_id": 3446376, "pref_name": "(E)-3-(3,5-DIMETHOXYPHENYL)-1-(4-(PYRROLIDIN-1-YL-PHENYL)-PROP-2-EN-1-ONE", "inchikey": "MUXUEXNMOGITKD-BJMVGYQFSA-N", "inchi": "InChI=1S/C21H23NO3/c1-24-19-13-16(14-20(15-19)25-2)5-10-21(23)17-6-8-18(9-7-17)22-11-3-4-12-22/h5-10,13-15H,3-4,11-12H2,1-2H3/b10-5+", "smiles": "COc1cc(OC)cc(\\C=C\\C(=O)c2ccc(cc2)N3CCCC3)c1"}, {"compound_id": 2127112, "pref_name": "L-377202", "inchikey": "CZXGBIFEWYVYJY-NPLULESDSA-N", "inchi": "InChI=1S/C65H89N9O25/c1-28(2)19-37(60(91)69-36-21-47(98-30(4)53(36)84)99-42-23-65(96,43(79)27-77)22-34-49(42)57(88)51-50(55(34)86)54(85)33-13-9-14-41(97-5)48(33)56(51)87)70-61(92)38(25-75)72-59(90)35(17-18-44(66)80)68-64(95)52(31-11-7-6-8-12-31)73-62(93)39(26-76)71-58(89)29(3)67-63(94)40-20-32(78)24-74(40)45(81)15-10-16-46(82)83/h9,13-14,28-32,35-40,42,47,52-53,75-78,84,86,88,96H,6-8,10-12,15-27H2,1-5H3,(H2,66,80)(H,67,94)(H,68,95)(H,69,91)(H,70,92)(H,71,89)(H,72,90)(H,73,93)(H,82,83)/t29-,30-,32+,35-,36-,37-,38-,39-,40-,42-,47-,52-,53+,65-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCCC(=O)O)C2CCCCC2)[C@H](O)[C@H](C)O1"}, {"compound_id": 3259003, "pref_name": "4,4\u2032-BIS[[4,6-BIS[[3-(DIETHYLAMINO)PROPYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO][1,1\u2032-BIANTHRACENE]-9,9\u2032,10,10\u2032-TETRONE", "inchikey": "MZLOLIIBMRZBTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C62H82N16O4/c1-9-75(10-2)37-21-33-63-57-69-58(64-34-22-38-76(11-3)12-4)72-61(71-57)67-47-31-29-41(49-51(47)55(81)45-27-19-17-25-43(45)53(49)79)42-30-32-48(52-50(42)54(80)44-26-18-20-28-46(44)56(52)82)68-62-73-59(65-35-23-39-77(13-5)14-6)70-60(74-62)66-36-24-40-78(15-7)16-8/h17-20,25-32H,9-16,21-24,33-40H2,1-8H3,(H3,63,64,67,69,71,72)(H3,65,66,68,70,73,74)", "smiles": "CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(-c3ccc(Nc4nc(NCCCN(CC)CC)nc(NCCCN(CC)CC)n4)c4C(=O)c5ccccc5C(=O)c34)c3C(=O)c4ccccc4C(=O)c23)n1"}, {"compound_id": 3253144, "pref_name": "6,6'-METHYLENEBIS(4-CHLORO-2-ISOPROPYL-M-CRESOL)", "inchikey": "GHOQPLKDCJYBIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26Cl2O2/c1-10(2)18-12(5)16(22)8-14(20(18)24)7-15-9-17(23)13(6)19(11(3)4)21(15)25/h8-11,24-25H,7H2,1-6H3", "smiles": "CC(C)c1c(C)c(Cl)cc(Cc2c(O)c(C(C)C)c(C)c(Cl)c2)c1O"}, {"compound_id": 3206990, "pref_name": "ETHANONE, 1-(2,5,5-TRIMETHYLCYCLOHEPTYL)-", "inchikey": "JWSPCHBTDQQQMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-9-5-7-12(3,4)8-6-11(9)10(2)13/h9,11H,5-8H2,1-4H3", "smiles": "CC1CCC(C)(C)CCC1C(C)=O"}, {"compound_id": 3439320, "pref_name": "(3-(1H-BENZO[D]IMIDAZOL-2-YL)-5-(4-METHYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-(PYRIDIN-4-YL)METHANONE", "inchikey": "TWPJIASMINOHJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N5O/c1-15-6-8-16(9-7-15)21-14-20(22-25-18-4-2-3-5-19(18)26-22)27-28(21)23(29)17-10-12-24-13-11-17/h2-13,21H,14H2,1H3,(H,25,26)", "smiles": "Cc1ccc(cc1)C2CC(=NN2C(=O)c3ccncc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3250203, "pref_name": "PHOSPHONIC ACID, BIS(1-METHYLETHYL) ESTER", "inchikey": "BLKXLEPPVDUHBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3P/c1-5(2)8-10(7)9-6(3)4/h5-6H,1-4H3/q+1", "smiles": "CC(C)O[P+](=O)OC(C)C"}, {"compound_id": 3248054, "pref_name": "REVEROMYCIN A", "inchikey": "ZESGNAJSBDILTB-OXVOKJAASA-N", "inchi": "InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36-/m0/s1", "smiles": "CCCC[C@]1(CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)O[C@H]1/C=C/C(=C/C(=O)O)/C)OC(=O)CCC(=O)O"}, {"compound_id": 3450624, "pref_name": "3-NITRO-N-(4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "MOQVRSTYOLKLTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O6S/c16-14(17)10-6-4-9(5-7-10)13-22(20,21)12-3-1-2-11(8-12)15(18)19/h1-8,13H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2cccc(c2)[N+](=O)[O-])cc1"}, {"compound_id": 3434855, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-4-(3,4-DICHLOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)BUT-3-EN-2-OL", "inchikey": "LFFQGTYHLFLTBP-MDZDMXLPSA-N", "inchi": "InChI=1S/C24H17Cl4N3O2/c25-17-2-4-18(5-3-17)33-19-6-7-20(22(27)12-19)24(32,13-31-15-29-14-30-31)10-9-16-1-8-21(26)23(28)11-16/h1-12,14-15,32H,13H2/b10-9+", "smiles": "OC(Cn1cncn1)(\\C=C\\c2ccc(Cl)c(Cl)c2)c3ccc(Oc4ccc(Cl)cc4)cc3Cl"}, {"compound_id": 3214276, "pref_name": "3-(1-ETHOXYETHOXY)PROPYNE", "inchikey": "QKBBTQJLUGADEG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-4-6-9-7(3)8-5-2/h1,7H,5-6H2,2-3H3", "smiles": "C#CCOC(OCC)C"}, {"compound_id": 3438499, "pref_name": "(2S,3R)-3-((S)-2-(4-(2-FLUOROPHENYL)PIPERAZINE-1-CARBONYL)PYRROLIDINE-1-CARBONYL)-N,2-DIHYDROXYHEPTANAMIDE", "inchikey": "QFHJPHQROVDFAZ-UXPWSPDFSA-N", "inchi": "InChI=1S/C23H33FN4O5/c1-2-3-7-16(20(29)21(30)25-33)22(31)28-11-6-10-19(28)23(32)27-14-12-26(13-15-27)18-9-5-4-8-17(18)24/h4-5,8-9,16,19-20,29,33H,2-3,6-7,10-15H2,1H3,(H,25,30)/t16-,19+,20+/m1/s1", "smiles": "CCCC[C@H]([C@H](O)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)N2CCN(CC2)c3ccccc3F"}, {"compound_id": 3208379, "pref_name": "TETRAPHENYL M-PHENYLENE BIS(PHOSPHATE)", "inchikey": "OWICEWMBIBPFAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H", "smiles": "O=P(Oc1ccccc1)(Oc1ccccc1)Oc1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1"}, {"compound_id": 3224995, "pref_name": "3-PENTYLCYCLOPENTYL PROPIONATE", "inchikey": "BWSWHVCPJCKMRH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-3-5-6-7-11-8-9-12(10-11)15-13(14)4-2/h11-12H,3-10H2,1-2H3", "smiles": "O=C(OC1CCC(CCCCC)C1)CC"}, {"compound_id": 3454365, "pref_name": "4-CHLORO-3-ETHYL-N-((6-(2,2,3,3,4,4,4-HEPTAFLUOROBUTOXY)PYRIDIN-3-YL)METHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZQONLYCYUDFBSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClF7N4O2/c1-3-10-12(18)13(29(2)28-10)14(30)27-7-9-4-5-11(26-6-9)31-8-15(19,20)16(21,22)17(23,24)25/h4-6H,3,7-8H2,1-2H3,(H,27,30)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(OCC(F)(F)C(F)(F)C(F)(F)F)nc2)c1Cl"}, {"compound_id": 3429486, "pref_name": "(S)-2-(5-(3-(4-(4-ETHYLTHIAZOL-2-YL)-2-PROPYLPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "WCDXSIMIKBDXKI-FQEVSTJZSA-N", "inchi": "InChI=1S/C28H33NO4S/c1-3-6-21-15-22(28-29-23(4-2)18-34-28)9-12-26(21)33-14-5-13-32-24-10-11-25-19(16-24)7-8-20(25)17-27(30)31/h9-12,15-16,18,20H,3-8,13-14,17H2,1-2H3,(H,30,31)/t20-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(CC)cs4"}, {"compound_id": 3231777, "pref_name": "BIS(2-ETHYLHEXYL) P-OCTYLPHOSPHONATE", "inchikey": "ALVKGSGIVCHADB-UHFFFAOYSA-N", "inchi": "InChI=1/C24H51O3P/c1-6-11-14-15-16-17-20-28(25,26-21-23(9-4)18-12-7-2)27-22-24(10-5)19-13-8-3/h23-24H,6-22H2,1-5H3", "smiles": "C(C)C(COP(OCC(CCCC)CC)(=O)CCCCCCCC)CCCC"}, {"compound_id": 3229305, "pref_name": "UP 269-6", "inchikey": "OLJAPHMBAMBVKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N8O/c1-3-6-20-19(22-25-23(32)28-31(22)14(2)24-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,26,27,29,30)", "smiles": "CCCC1=C(Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C5=NC(=O)NN5C(=N1)C"}, {"compound_id": 3225932, "pref_name": "1-(METHYLSULPHINYL)DECANE", "inchikey": "NZJXADCEESMBPW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24OS/c1-3-4-5-6-7-8-9-10-11-13(2)12/h3-11H2,1-2H3", "smiles": "O=S(C)CCCCCCCCCC"}, {"compound_id": 3447507, "pref_name": "5,6-DIHYDROXY-3,7-DIMETHOXYFLAVONE", "inchikey": "ROUBTGBVCGLQRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O6/c1-21-11-8-10-12(14(19)13(11)18)15(20)17(22-2)16(23-10)9-6-4-3-5-7-9/h3-8,18-19H,1-2H3", "smiles": "COC1=C(Oc2cc(OC)c(O)c(O)c2C1=O)c3ccccc3"}, {"compound_id": 2127750, "pref_name": "PERILLYL ALCOHOL", "inchikey": "NDTYTMIUWGWIMO-SNVBAGLBSA-N", "inchi": "InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1", "smiles": "C=C(C)[C@@H]1CC=C(CO)CC1"}, {"compound_id": 3456444, "pref_name": "3-(2,5-DICHLOROPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "FBHDJUOBGIMULR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Cl2F3OS/c10-5-1-2-6(11)7(3-5)16-4-8(15)9(12,13)14/h1-3H,4H2", "smiles": "FC(F)(F)C(=O)CSc1cc(Cl)ccc1Cl"}, {"compound_id": 3221353, "pref_name": "1-AMINO-4-HYDROXY-2-(3-HYDROXY-1-METHYLPROPOXY)ANTHRAQUINONE", "inchikey": "FFBROZXPFIYGRX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17NO5/c1-9(6-7-20)24-13-8-12(21)14-15(16(13)19)18(23)11-5-3-2-4-10(11)17(14)22/h2-5,8-9,20-21H,6-7,19H2,1H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(N)C(OC(C)CCO)=CC(O)=C13"}, {"compound_id": 3213038, "pref_name": "NONANAL", "inchikey": "GYHFUZHODSMOHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3", "smiles": "CCCCCCCCC=O"}, {"compound_id": 3228517, "pref_name": "2-HYDROXYPROPYL SALICYLATE", "inchikey": "CEGJMSLTYGORDN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O4/c1-7(11)6-14-10(13)8-4-2-3-5-9(8)12/h2-5,7,11-12H,6H2,1H3", "smiles": "O=C(OCC(O)C)C=1C=CC=CC1O"}, {"compound_id": 3193362, "pref_name": "ETHANOL, 2-(3-(METHYLAMINO)-4-NITROPHENOXY)-", "inchikey": "IUTYXFLUCZMDMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O4/c1-10-8-6-7(15-5-4-12)2-3-9(8)11(13)14/h2-3,6,10,12H,4-5H2,1H3", "smiles": "CNc1cc(OCCO)ccc1[N+]([O-])=O"}, {"compound_id": 3446278, "pref_name": "3-(3-BROMOPHENYL)-1-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZIN-2(4H)-YL)PHENYL)PROP-2-EN-1-ONE", "inchikey": "NRKKGGMMBXYAGI-XNTDXEJSSA-N", "inchi": "InChI=1S/C26H20BrN3O3S/c1-17-26-25(22-8-3-4-9-24(22)34(32,33)29(26)2)28-30(17)21-13-11-19(12-14-21)23(31)15-10-18-6-5-7-20(27)16-18/h3-16H,1-2H3/b15-10+", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)C(=O)\\C=C\\c5cccc(Br)c5"}, {"compound_id": 3197731, "pref_name": "TRILEAD BIS(CARBONATE) DIHYDROXIDE", "inchikey": "RYZCLUQMCYZBJQ-UHFFFAOYSA-H", "inchi": "InChI=1/2CH2O3.2H2O.3Pb.6H/c2*2-1(3)4;;;;;;;;;;;/h2*(H2,2,3,4);2*1H2;;;;;;;;;/q;;;;3*+4;;;;;;/p-6/r2CH2O3.2H2O.3H2Pb/c2*2-1(3)4;;;;;/h2*(H2,2,3,4);5*1H2/q;;;;3*+4/p-6", "smiles": "[OH-].[OH-].[Pb+2].[Pb+2].[Pb+2].[O-]C(=O)[O-].[O-]C(=O)[O-]"}, {"compound_id": 3245997, "pref_name": "AROMOLINE", "inchikey": "LFFQVHXIFJLJSP-IZLXSDGUSA-N", "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OC"}, {"compound_id": 3449471, "pref_name": "(1R,5R)-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 2,2-DIPHENYLACETATE", "inchikey": "IUTYUDPWXQZWTH-RTBURBONSA-N", "inchi": "InChI=1S/C22H25NO2/c1-23-18-12-13-19(23)15-20(14-18)25-22(24)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19-/m1/s1", "smiles": "CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(c3ccccc3)c4ccccc4"}, {"compound_id": 3206499, "pref_name": "BENZOIC ACID, 4-[[[[4-(ETHOXYCARBONYL)PHENYL]AMINO]METHYLENE]AMINO]-, ETHYL ESTER", "inchikey": "GQCWLVKRYZIQBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4/c1-3-24-18(22)14-5-9-16(10-6-14)20-13-21-17-11-7-15(8-12-17)19(23)25-4-2/h5-13H,3-4H2,1-2H3,(H,20,21)", "smiles": "CCOC(=O)c1ccc(NC=Nc2ccc(cc2)C(=O)OCC)cc1"}, {"compound_id": 3251979, "pref_name": "BUTYLDODECYLDIMETHYLAMMONIUM CHLORIDE", "inchikey": "HRMYTGOXAPPTIX-UHFFFAOYSA-M", "inchi": "InChI=1/C18H40N.ClH/c1-5-7-9-10-11-12-13-14-15-16-18-19(3,4)17-8-6-2;/h5-18H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCC[N+](C)(C)CCCC"}, {"compound_id": 3231626, "pref_name": "MALABARICONE C", "inchikey": "HCOZRFYGIFMIEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2", "smiles": "Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O"}, {"compound_id": 2127572, "pref_name": "NP-G2-044", "inchikey": "XLLRLAABUFOJPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28)", "smiles": "Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12"}, {"compound_id": 3203851, "pref_name": "3,5-DIMETHYLPHENOL", "inchikey": "TUAMRELNJMMDMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3", "smiles": "Cc1cc(C)cc(O)c1"}, {"compound_id": 3438839, "pref_name": "N-{5-[(4-HYDROXYPHENYL)METHYLENE]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}CARBOXAMIDE", "inchikey": "RTITZQPKGBWLKE-NVMPUMLXSA-N", "inchi": "InChI=1S/C38H28N4O5S/c1-23-6-10-25(11-7-23)34-39-32-5-3-2-4-31(32)36(46)41(34)28-16-12-26(13-17-28)35(45)40-42-37(47)33(22-24-8-18-29(43)19-9-24)48-38(42)27-14-20-30(44)21-15-27/h2-22,38,43-44H,1H3,(H,40,45)/b33-22-", "smiles": "Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2c4ccc(cc4)C(=O)NN5C(S\\C(=C/c6ccc(O)cc6)\\C5=O)c7ccc(O)cc7"}, {"compound_id": 3254288, "pref_name": "PROADIFEN", "inchikey": "SNTQPLDRUZOSDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3", "smiles": "CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC"}, {"compound_id": 3225460, "pref_name": "BENZENAMINE, 4-CHLORO-2-METHOXY-", "inchikey": "WOXLPNAOCCIZGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClNO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3", "smiles": "COc1c(N)ccc(Cl)c1"}, {"compound_id": 3230513, "pref_name": "N-(2-NITRO-1-PHENYLPROPYL)ETHYLENEDIAMINE", "inchikey": "KHUHJMXIOOBDQH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17N3O2/c1-9(14(15)16)11(13-8-7-12)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8,12H2,1H3", "smiles": "O=[N+]([O-])C(C)C(NCCN)C=1C=CC=CC1"}, {"compound_id": 2123463, "pref_name": "CIMETIDINE", "inchikey": "AQIXAKUUQRKLND-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)", "smiles": "CN/C(=N\\CCSCc1nc[nH]c1C)NC#N"}, {"compound_id": 3221469, "pref_name": "9\u00df,11\u00df-EPOXY-6A-FLUORO-17,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "NMNNKCZINHXRCS-LWQOSQCCSA-N", "inchi": "InChI=1/C22H27FO5/c1-11-6-13-14-8-16(23)15-7-12(25)4-5-19(15,2)22(14)18(28-22)9-20(13,3)21(11,27)17(26)10-24/h4-5,7,11,13-14,16,18,24,27H,6,8-10H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)CO)C4(C)CC5OC532)C"}, {"compound_id": 3453040, "pref_name": "2-(4-NITROPHENYL)1-METHYL-3-PHENYL-3,4-DIHYDRO-1HBENZO[E][1,2,4]TRIAZEPIN-5(2H)-ONE", "inchikey": "YAVKAJJIQHDVQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N4O3/c1-23-19-10-6-5-9-18(19)20(26)22-24(16-7-3-2-4-8-16)21(23)15-11-13-17(14-12-15)25(27)28/h2-14,21H,1H3,(H,22,26)", "smiles": "CN1C(N(NC(=O)c2ccccc12)c3ccccc3)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3258338, "pref_name": "BENZENAMINE, 4-(METHYLTHIO)-", "inchikey": "YKFROQCFVXOUPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3", "smiles": "CSC1=CC=C(C=C1)N"}, {"compound_id": 2320572, "pref_name": "RG3487", "inchikey": "CMRLNEYJEPELSM-BTQNPOSSSA-N", "inchi": "InChI=1S/C15H18N4O.ClH/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19;/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18);1H/t13-;/m1./s1", "smiles": "Cl.O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12"}, {"compound_id": 3454216, "pref_name": "2-CHLORO-5-{[(2E)-3-(3-{[(2E)-3-[(6-CHLOROPYRIDIN-3-YL)METHYL]-2-(NITROIMINO)IMIDAZOLIDIN-1-YL]METHYL}PHENYL)-2-(NITROIMINO)IMIDAZOLIDIN-1-YL]METHYL}PYRIDINE", "inchikey": "AAMQHSYKQGQWQP-AMLXCYGQSA-N", "inchi": "InChI=1S/C25H24Cl2N10O4/c26-22-6-4-19(13-28-22)16-33-9-8-32(24(33)30-36(38)39)15-18-2-1-3-21(12-18)35-11-10-34(25(35)31-37(40)41)17-20-5-7-23(27)29-14-20/h1-7,12-14H,8-11,15-17H2/b30-24+,31-25+", "smiles": "[O-][N+](=O)\\N=C/1\\N(Cc2ccc(Cl)nc2)CCN1Cc3cccc(c3)N4CCN(Cc5ccc(Cl)nc5)/C/4=N\\[N+](=O)[O-]"}, {"compound_id": 3448432, "pref_name": "(E)-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "JVDGNDCIKWKLMK-NTUHNPAUSA-N", "inchi": "InChI=1S/C12H8N4O3/c17-16(18)11-6-5-8(19-11)7-13-12-14-9-3-1-2-4-10(9)15-12/h1-7H,(H,14,15)/b13-7+", "smiles": "[O-][N+](=O)c1oc(\\C=N\\c2nc3ccccc3[nH]2)cc1"}, {"compound_id": 3429234, "pref_name": "12-[2-(ETHYL-PROPYL-AMINO)-ETHYL]-2,3-DIMETHOXY-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE ", "inchikey": "OEDTUCGXUBRFNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O5/c1-6-28(15(2)3)7-8-29-25-18-11-23-24(34-14-33-23)12-20(18)27-13-19(25)16-9-21(31-4)22(32-5)10-17(16)26(29)30/h9-13,15H,6-8,14H2,1-5H3", "smiles": "CCN(CCN1C(=O)c2cc(OC)c(OC)cc2c3cnc4cc5OCOc5cc4c13)C(C)C"}, {"compound_id": 3441742, "pref_name": "1-(4-BROMO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-2-FLUOROPHENYL)-3-PHENYLUREA", "inchikey": "RRDUUQSUABTSCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrF3N5O2/c1-9-24-26(17(28)25(9)15(20)21)14-8-13(12(19)7-11(14)18)23-16(27)22-10-5-3-2-4-6-10/h2-8,15H,1H3,(H2,22,23,27)", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br"}, {"compound_id": 3226915, "pref_name": "3-(PHENETHYL)PYRIDINE-2-CARBOXAMIDE", "inchikey": "PDHDODYVLUEHER-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O/c15-14(17)13-12(7-4-10-16-13)9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H2,15,17)", "smiles": "NC(=O)c1ncccc1CCc1ccccc1"}, {"compound_id": 3456512, "pref_name": "N-(5-((4-CHLOROPHENOXY)METHYL)-1,3,4-THIADIAZOL-2-YLCARBAMOTHIOYL)-2-(2,4-DICHLOROPHENOXY)ACETAMIDE", "inchikey": "OXROTYUOQHHHDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl3N4O3S2/c19-10-1-4-12(5-2-10)27-9-16-24-25-18(30-16)23-17(29)22-15(26)8-28-14-6-3-11(20)7-13(14)21/h1-7H,8-9H2,(H2,22,23,25,26,29)", "smiles": "Clc1ccc(OCc2nnc(NC(=S)NC(=O)COc3ccc(Cl)cc3Cl)s2)cc1"}, {"compound_id": 3444726, "pref_name": "ISONICOTINIC ACID [1-(4-HYDROXY-PHENYL)-ETHYLIDENE]-HYDRAZIDE", "inchikey": "XLBBHANNLVSDIO-MHWRWJLKSA-N", "inchi": "InChI=1S/C14H13N3O2/c1-10(11-2-4-13(18)5-3-11)16-17-14(19)12-6-8-15-9-7-12/h2-9,18H,1H3,(H,17,19)/b16-10+", "smiles": "C\\C(=N/NC(=O)c1ccncc1)\\c2ccc(O)cc2"}, {"compound_id": 3261562, "pref_name": "2,4,4'-TRIBROMODIPHENYL ETHER (BDE 28)", "inchikey": "UPNBETHEXPIWQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H", "smiles": "Brc1ccc(Oc2ccc(Br)cc2Br)cc1"}, {"compound_id": 3448293, "pref_name": "2-(2,4-DICHLORO-5-FLUOROPHENYL)-5-(2,4-DICHLOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "JWJREIKNSKYNGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H5Cl4FN2O/c15-6-1-2-7(9(16)3-6)13-20-21-14(22-13)8-4-12(19)11(18)5-10(8)17/h1-5H", "smiles": "Fc1cc(c(Cl)cc1Cl)c2oc(nn2)c3ccc(Cl)cc3Cl"}, {"compound_id": 3227667, "pref_name": "2-((2-METHYL-1-OXOALLYL)OXY)ETHYL 6-HYDROXYHEXANOATE", "inchikey": "IHYBDNMNEPKOEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O5/c1-10(2)12(15)17-9-8-16-11(14)6-4-3-5-7-13/h13H,1,3-9H2,2H3", "smiles": "CC(=C)C(=O)OCCOC(=O)CCCCCO"}, {"compound_id": 3226318, "pref_name": "1-METHYL-2,2,3,3-TETRAFLUOROPROPYL CARBAMATE", "inchikey": "XUIBKESPXOBFGS-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7F4NO2/c1-2(12-4(10)11)5(8,9)3(6)7/h2-3H,1H3,(H2,10,11)", "smiles": "O=C(OC(C)C(F)(F)C(F)F)N"}, {"compound_id": 3451404, "pref_name": "2-[2-(2-FLUOROBIPHENYL-4-YL)PROPANOYL]-N-N-PROPYL HYDRAZINECARBOTHIOAMIDE", "inchikey": "WAWKNVFHMAUTNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3OS/c1-3-11-21-19(25)23-22-18(24)13(2)15-9-10-16(17(20)12-15)14-7-5-4-6-8-14/h4-10,12-13H,3,11H2,1-2H3,(H,22,24)(H2,21,23,25)", "smiles": "CCCNC(=S)NNC(=O)C(C)c1ccc(c(F)c1)c2ccccc2"}, {"compound_id": 3450553, "pref_name": "METHYL 3-CYCLOHEXYL-2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)PROPANOATE", "inchikey": "JPUSZUZYDUXUMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N4O5S/c1-4-20(5-2)17(23)21-12-18-16(19-21)27(24,25)14(15(22)26-3)11-13-9-7-6-8-10-13/h12-14H,4-11H2,1-3H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(CC2CCCCC2)C(=O)OC"}, {"compound_id": 3250443, "pref_name": "DIHYDROGALANGAL ACETATE", "inchikey": "UAWHZODFGAHJCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3", "smiles": "CCC(C1=CC=C(C=C1)OC(=O)C)OC(=O)C"}, {"compound_id": 3213962, "pref_name": "METHYL N-[4-[(2-CHLORO-4-NITROPHENYL)AZO]-3-[(1-OXOPROPYL)AMINO]PHENYL]-N-(3-METHOXY-3-OXOPROPYL)-\u00df-ALANINATE", "inchikey": "CUIFFOMNMAXKCL-UHFFFAOYSA-N", "inchi": "InChI=1/C23H26ClN5O7/c1-4-21(30)25-20-14-15(28(11-9-22(31)35-2)12-10-23(32)36-3)5-8-19(20)27-26-18-7-6-16(29(33)34)13-17(18)24/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,30)", "smiles": "O=C(OC)CCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C(=C1)NC(=O)CC)CCC(=O)OC"}, {"compound_id": 3447721, "pref_name": "N-ACETYL-3-TERT-BUTYL-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "FUJWEVBPXRNTRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35N3O4/c1-8-30-13-11-19-9-10-21(17(2)15-19)31-14-12-27(18(3)28)23(29)20-16-22(24(4,5)6)25-26(20)7/h9-10,15-16H,8,11-14H2,1-7H3", "smiles": "CCOCCc1ccc(OCCN(C(=O)C)C(=O)c2cc(nn2C)C(C)(C)C)c(C)c1"}, {"compound_id": 3436532, "pref_name": "2-(BUTYL(METHYL)AMINO)-N-(3-MERCAPTO-5-P-TOLYL-4H-1,2,4-TRIAZOL-4-YL)ACETAMIDE", "inchikey": "LYLGVYGRMHJNHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N5OS/c1-4-5-10-20(3)11-14(22)19-21-15(17-18-16(21)23)13-8-6-12(2)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,18,23)(H,19,22)", "smiles": "CCCCN(C)CC(=O)Nn1c(S)nnc1c2ccc(C)cc2"}, {"compound_id": 3256021, "pref_name": "1H-IMIDAZOLE, 4-METHYL-5-NITRO-", "inchikey": "WSYOWIMKNNMEMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O2/c1-3-4(7(8)9)6-2-5-3/h2H,1H3,(H,5,6)", "smiles": "Cc1c(nc[nH]1)[N+](=O)[O-]"}, {"compound_id": 3230438, "pref_name": "BENZALDEHYDE, 2,3-DICHLORO-", "inchikey": "LLMLNAVBOAMOEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-10)7(6)9/h1-4H", "smiles": "Clc1cccc(C=O)c1Cl"}, {"compound_id": 3240457, "pref_name": "N-[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]-L-METHIONINE", "inchikey": "IZPLXRUAUHMTGJ-HOTGVXAUSA-N", "inchi": "InChI=1/C19H28N2O5S/c1-13(2)11-16(17(22)20-15(18(23)24)9-10-27-3)21-19(25)26-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)O)CCSC)CC(C)C"}, {"compound_id": 3195551, "pref_name": "[1,1-BIPHENYL]-4,4-DIACETALDEHYDE, .ALPHA.,.ALPHA.-DIOXO- (9CI)", "inchikey": "ODRKIKHWTZCVCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10O4/c17-9-15(19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(20)10-18/h1-10H", "smiles": "O=CC(=O)c1ccc(cc1)c2ccc(cc2)C(=O)C=O"}, {"compound_id": 3211285, "pref_name": "ITAZIGREL", "inchikey": "CIPBQTCSXVEDSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3NO2S/c1-23-13-7-3-11(4-8-13)15-16(25-17(22-15)18(19,20)21)12-5-9-14(24-2)10-6-12/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)c2sc(nc2c3ccc(OC)cc3)C(F)(F)F"}, {"compound_id": 3215240, "pref_name": "1,5-NAPHTHALENEDISULFONIC ACID, 2-[[6-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)METHYLAMINO]-1-HYDROXY-3-SULFO-2-NAPHTHALENYL]AZO]-, TRISODIUM SALT", "inchikey": "IHVXOVVDYSKGMH-UHFFFAOYSA-K", "inchi": "InChI=1S/C24H18ClN7O10S3/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36/h2-10,30H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,27,28,29)/b31-19-", "smiles": "[Na+].[Na+].[Na+].CN(c1cc2c(cc1)C(=O)/C(=NNc1c(c3c(cc1)c(ccc3)S(=O)(=O)[O-])S(=O)(=O)[O-])/C(=C2)S(=O)(=O)[O-])c1nc(Cl)nc(N)n1"}, {"compound_id": 3446276, "pref_name": "3-(2,4-DICHLOROPHENYL)-1-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZIN-2(4H)-YL)PHENYL)PROP-2-EN-1-ONE", "inchikey": "OYFPLBOSSAEWIC-GXDHUFHOSA-N", "inchi": "InChI=1S/C26H19Cl2N3O3S/c1-16-26-25(21-5-3-4-6-24(21)35(33,34)30(26)2)29-31(16)20-12-8-18(9-13-20)23(32)14-10-17-7-11-19(27)15-22(17)28/h3-15H,1-2H3/b14-10+", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)C(=O)\\C=C\\c5ccc(Cl)cc5Cl"}, {"compound_id": 3254381, "pref_name": "TETRAHYDROFURFURYL ALCOHOL", "inchikey": "BSYVTEYKTMYBMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2", "smiles": "OCC1CCCO1"}, {"compound_id": 3435780, "pref_name": "N'-(4-(3-NITROPHENYLAMINO)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "QJPZFWAUZKIBJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N10O3/c31-17(13-7-10-21-11-8-13)28-29-20-26-18(23-14-4-3-5-15(12-14)30(32)33)25-19(27-20)24-16-6-1-2-9-22-16/h1-12H,(H,28,31)(H3,22,23,24,25,26,27,29)", "smiles": "[O-][N+](=O)c1cccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2)c1"}, {"compound_id": 3232810, "pref_name": "1-PHENYLETHYL ISOVALERATE", "inchikey": "WYWVAOQKWGNZHN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-10(2)9-13(14)15-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3", "smiles": "O=C(OC(C=1C=CC=CC1)C)CC(C)C"}, {"compound_id": 3253651, "pref_name": "THYMOPENTIN", "inchikey": "PSWFFKRAVBDQEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)", "smiles": "CC(C)C(NC(=O)C(CC(O)=O)NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(O)=O"}, {"compound_id": 3433007, "pref_name": "ENDO-(5S,6S,7R)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-5,7-BIS(5-METHYLTHIOPHEN-2-YL)-6,8-DINITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "SOASCTRXYWLCBE-JLDIWXBFSA-N", "inchi": "InChI=1S/C32H30Cl2N8O4S2/c1-19-3-7-23(47-19)27-28(41(43)44)30-38(17-21-5-9-25(33)36-15-21)13-14-40(30)29(24-8-4-20(2)48-24)32(27,42(45)46)31-35-11-12-39(31)18-22-6-10-26(34)37-16-22/h3-10,15-16,27,29H,11-14,17-18H2,1-2H3/t27-,29-,32+/m1/s1", "smiles": "Cc1ccc(s1)[C@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([C@@H](c5ccc(C)s5)[C@]2(C6=NCCN6Cc7ccc(Cl)nc7)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3236840, "pref_name": "DEXECADOTRIL", "inchikey": "ODUOJXZPIYUATO-IBGZPJMESA-N", "inchi": "InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m0/s1", "smiles": "CC(=O)SC[C@H](Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2"}, {"compound_id": 2319258, "pref_name": "GUAIACOL", "inchikey": "LHGVFZTZFXWLCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3", "smiles": "COc1ccccc1O"}, {"compound_id": 3193543, "pref_name": "TRISODIUM 1-[5-[[4-[BIS[2-[(2-CHLOROETHYL)SULPHONYL]ETHYL]AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-2-METHYL-3-SULPHONATOPHENYL]-4,5-DIHYDRO-5-OXO-4-[(2-SULPHONATOPHENYL)AZO]-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "OLBBDIXXVROMAA-UHFFFAOYSA-K", "inchi": "InChI=1/C28H30Cl3N9O13S4.3Na/c1-16-19(40-24(41)22(23(38-40)25(42)43)37-36-18-4-2-3-5-20(18)56(48,49)50)14-17(15-21(16)57(51,52)53)32-27-33-26(31)34-28(35-27)39(8-12-54(44,45)10-6-29)9-13-55(46,47)11-7-30;;;/h2-5,14-15,22H,6-13H2,1H3,(H,42,43)(H,48,49,50)(H,51,52,53)(H,32,33,34,35);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC=2C=CC=CC2S(=O)(=O)[O-])C3=CC(=CC(=C3C)S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)N(CCS(=O)(=O)CCCl)CCS(=O)(=O)CCCl"}, {"compound_id": 3223546, "pref_name": "2,5-PYRROLIDINEDIONE, 1-(4-METHYLPHENYL)-", "inchikey": "IDSFKFXFMNGXCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14/h2-5H,6-7H2,1H3", "smiles": "CC1=CC=C(C=C1)N2C(=O)CCC2=O"}, {"compound_id": 3455769, "pref_name": "(L)-FENCHONE", "inchikey": "LHXDLQBQYFFVNW-XVKPBYJWSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10-/m0/s1", "smiles": "C[C@]12CC[C@@H](C1)C(C)(C)C2=O"}, {"compound_id": 3256439, "pref_name": "BENZOIC ACID, 3,4-DINITRO-", "inchikey": "OMVRRHJJQILIJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)", "smiles": "OC(=O)c1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3247782, "pref_name": "DENZIMOL", "inchikey": "IAWIJHCUEPVIOO-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20N2O/c22-19(14-21-13-12-20-15-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-13,15,19,22H,6-7,14H2", "smiles": "OC(Cn1ccnc1)c2ccc(CCc3ccccc3)cc2"}, {"compound_id": 3235315, "pref_name": "3-CHLOROPHENOXYACETIC ACID", "inchikey": "XSBUXVWJQVTYLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)COc1cc(Cl)ccc1"}, {"compound_id": 3123114, "pref_name": "DAZDOTUFTIDE", "inchikey": "VXUMKMXYKWBBDK-JERYHNGXSA-N", "inchi": "InChI=1S/C43H68N13O13P/c1-26(57)37(45)40(62)52-31(9-5-6-18-44)41(63)55-20-8-11-34(55)39(61)51-30(10-7-19-48-43(46)47)38(60)49-25-36(59)50-33(42(64)65)24-27-12-17-35(58)32(23-27)54-53-28-13-15-29(16-14-28)69-70(66,67)68-22-21-56(2,3)4/h12-17,23,26,30-31,33-34,37,57H,5-11,18-22,24-25,44-45H2,1-4H3,(H10-,46,47,48,49,50,51,52,53,58,59,60,61,62,64,65,66,67)/t26-,30+,31+,33+,34+,37+/m1/s1", "smiles": "C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)c(/N=N/c2ccc(OP(=O)([O-])OCC[N+](C)(C)C)cc2)c1)C(=O)O"}, {"compound_id": 3258041, "pref_name": "N-[(1R)-2-[(CARBOXYMETHYL)AMINO]-1-(DIETHOXYPHOSPHORYL)-2-OXOETHYL]-L-GLUTAMINE", "inchikey": "QTNRICCOOHPKSO-QPUJVOFHSA-N", "smiles": "O=C(N)CC[C@@H](C(O)=O)N[C@H](P(OCC)(OCC)=O)C(NCC(O)=O)=O"}, {"compound_id": 3252695, "pref_name": "1,3-BENZENEDIMETHANOL, 5,5'-(1-METHYLETHYLIDENE)BIS[2-HYDROXY-", "inchikey": "ZRIRUWWYQXWRNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O6/c1-19(2,15-3-11(7-20)17(24)12(4-15)8-21)16-5-13(9-22)18(25)14(6-16)10-23/h3-6,20-25H,7-10H2,1-2H3", "smiles": "CC(C)(c1cc(CO)c(O)c(CO)c1)c1cc(CO)c(O)c(CO)c1"}, {"compound_id": 3198829, "pref_name": "MC-HTYAHPPA", "inchikey": "NNMCUUKHSDLGJQ-PBKVJRLFSA-N", "inchi": "InChI=1S/C58H75N7O14/c1-33(31-34(2)48(79-8)32-41-13-10-9-11-14-41)17-27-44-35(3)51(69)63-47(57(75)76)29-30-49(68)65(7)38(6)54(72)59-37(5)53(71)62-46(28-22-40-20-25-43(67)26-21-40)56(74)64-50(58(77)78)36(4)52(70)61-45(55(73)60-44)16-12-15-39-18-23-42(66)24-19-39/h9-11,13-14,17-21,23-27,31,34-37,44-48,50,66-67H,6,12,15-16,22,28-30,32H2,1-5,7-8H3,(H,59,72)(H,60,73)(H,61,70)(H,62,71)(H,63,69)(H,64,74)(H,75,76)(H,77,78)/b27-17+,33-31+/t34-,35-,36-,37+,44-,45-,46-,47+,48-,50+/m0/s1", "smiles": "O=C(CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC1=CC=CC=C1)NC([C@H](CCCC2=CC=C(O)C=C2)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N3)CCC4=CC=C(O)C=C4)=O)=O)=O)=O)N(C)C(C(N[C@@H](C3=O)C)=O)=C"}, {"compound_id": 3453076, "pref_name": "2-(1-(4-(4-(2-CHLOROBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "IIFWMCVVBLEHET-JGYDOUFFSA-N", "inchi": "InChI=1S/C20H18ClN5OS/c1-12(24-25-20(22)28)14-7-9-16(10-8-14)26-13(2)23-18(19(26)27)11-15-5-3-4-6-17(15)21/h3-11H,1-2H3,(H3,22,25,28)/b18-11+,24-12+", "smiles": "C\\C(=N/NC(=S)N)\\c1ccc(cc1)N2C(=N\\C(=C\\c3ccccc3Cl)\\C2=O)C"}, {"compound_id": 3451400, "pref_name": "2-(2-FLUORO-4-BIPHENYLYL)-N-[2-(4-CHLOROPHENYL)-4-OXO-1,3-THIAZOLIDINE-3-YL]PROPANAMIDE", "inchikey": "ZAVGCLBBIKPCED-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20ClFN2O2S/c1-15(18-9-12-20(21(26)13-18)16-5-3-2-4-6-16)23(30)27-28-22(29)14-31-24(28)17-7-10-19(25)11-8-17/h2-13,15,24H,14H2,1H3,(H,27,30)", "smiles": "CC(C(=O)NN1C(SCC1=O)c2ccc(Cl)cc2)c3ccc(c(F)c3)c4ccccc4"}, {"compound_id": 3253358, "pref_name": "[2-[ETHYL(3-METHYLPHENYL)AMINO]ETHYL]TRIMETHYLAMMONIUM HYDROGEN SULPHATE", "inchikey": "BDIPJSPAMLNESS-UHFFFAOYSA-L", "inchi": "InChI=1/C14H25N2.H2O4S/c1-6-15(10-11-16(3,4)5)14-9-7-8-13(2)12-14;1-5(2,3)4/h7-9,12H,6,10-11H2,1-5H3;(H2,1,2,3,4)/q+1;/p-2", "smiles": "O=S(=O)([O-])[O-].C=1C=C(C=C(C1)C)N(CC)CC[N+](C)(C)C"}, {"compound_id": 2320361, "pref_name": "AZD7009", "inchikey": "JRHUUZPSMQIWBQ-PELRDEGISA-N", "inchi": "InChI=1S/C23H34N4O5/c1-23(2,3)32-22(29)25-8-9-26-12-20-14-27(15-21(13-26)31-20)11-18(28)16-30-19-6-4-17(10-24)5-7-19/h4-7,18,20-21,28H,8-9,11-16H2,1-3H3,(H,25,29)/t18-,20?,21?/m0/s1", "smiles": "CC(C)(C)OC(=O)NCCN1CC2CN(C[C@H](O)COc3ccc(C#N)cc3)CC(C1)O2"}, {"compound_id": 3436301, "pref_name": "4-(4-{[2-(4-(4-CHLOROPHENYL)-1,3-THIAZOL-2-YL)-HYDRAZONO]METHYL}-3-(4-METHOXY-PHENYL)-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "AYTFWJYWMOMNSO-IPPBACCNSA-N", "inchi": "InChI=1S/C26H21ClN6O3S2/c1-36-22-10-4-18(5-11-22)25-19(15-33(32-25)21-8-12-23(13-9-21)38(28,34)35)14-29-31-26-30-24(16-37-26)17-2-6-20(27)7-3-17/h2-16H,1H3,(H,30,31)(H2,28,34,35)/b29-14+", "smiles": "COc1ccc(cc1)c2nn(cc2\\C=N\\Nc3nc(cs3)c4ccc(Cl)cc4)c5ccc(cc5)S(=O)(=O)N"}, {"compound_id": 3260995, "pref_name": "MANIDIPINE", "inchikey": "ANEBWFXPVPTEET-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1"}, {"compound_id": 3199431, "pref_name": "1,3,3-TRIMETHYL-2-METHYLENE-5-NITROINDOLINE", "inchikey": "WHFGEAVJRDAMNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-8-12(2,3)10-7-9(14(15)16)5-6-11(10)13(8)4/h5-7H,1H2,2-4H3", "smiles": "CN1c2c(cc(cc2)[N+](=O)[O-])C(C)(C)C1=C"}, {"compound_id": 3193403, "pref_name": "2,3,4,9-TETRAHYDRO-6-METHOXY-1H-PYRIDO(3,4-B)INDOL-1-ONE", "inchikey": "PWARHDUWOJUADN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2/c1-16-7-2-3-10-9(6-7)8-4-5-13-12(15)11(8)14-10/h2-3,6,14H,4-5H2,1H3,(H,13,15)", "smiles": "COc1cc2c([nH]c3c2CCNC3=O)cc1"}, {"compound_id": 3245062, "pref_name": "5,8-DIAMINO-9,10-DIHYDRO-9,10-DIOXO-6,7-BIS(2-PHENOXYETHOXY)ANTHRACENESULPHONIC ACID", "inchikey": "YUTSNTYEOVRNGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N2O9S/c31-25-23-24(28(34)22-20(27(23)33)12-7-13-21(22)42(35,36)37)26(32)30(41-17-15-39-19-10-5-2-6-11-19)29(25)40-16-14-38-18-8-3-1-4-9-18/h1-13H,14-17,31-32H2,(H,35,36,37)", "smiles": "Nc1c2C(=O)c3cccc(c3C(=O)c2c(N)c(OCCOc2ccccc2)c1OCCOc1ccccc1)S(=O)(=O)O"}, {"compound_id": 3203492, "pref_name": "PHOSPHONIC ACID, DIPROPYL ESTER", "inchikey": "PVBGKAMVCZUNFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3P/c1-3-5-8-10(7)9-6-4-2/h3-6H2,1-2H3/q+1", "smiles": "CCCO[P+](=O)OCCC"}, {"compound_id": 3199286, "pref_name": "FR130739", "inchikey": "YILJWHUIUCRKEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N7/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23/h4-9,11-15H,2-3,10,16H2,1H3,(H,27,28,29,30)", "smiles": "CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N=CC=C2"}, {"compound_id": 3222059, "pref_name": "2-(5-METHYLTHIAZOL-4-YL)ETHYL PROPIONATE", "inchikey": "HEVNJCHQOIKSBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2S/c1-3-9(11)12-5-4-8-7(2)13-6-10-8/h6H,3-5H2,1-2H3", "smiles": "CCC(=O)OCCc1c(C)scn1"}, {"compound_id": 3259917, "pref_name": "FLOSATIDIL", "inchikey": "MJOGWNMYQLVUOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34F3N3O3S/c1-19(2)18-35-25(34)31(14-13-30(3)4)17-24(33)32(22-11-6-7-12-23(22)36-5)16-20-9-8-10-21(15-20)26(27,28)29/h6-12,15,19H,13-14,16-18H2,1-5H3", "smiles": "CSc1ccccc1N(Cc2cccc(c2)C(F)(F)F)C(=O)CN(CCN(C)C)C(=O)OCC(C)C"}, {"compound_id": 3234658, "pref_name": "4-DIETHYLAMINACETANILIDE", "inchikey": "MBLHLTGHXCTWAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O/c1-4-14(5-2)12-8-6-11(7-9-12)13-10(3)15/h6-9H,4-5H2,1-3H3,(H,13,15)", "smiles": "CCN(CC)c1ccc(NC(C)=O)cc1"}, {"compound_id": 3247276, "pref_name": "DIPENTYL DISULPHIDE", "inchikey": "YSQZSPCQDXHJDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22S2/c1-3-5-7-9-11-12-10-8-6-4-2/h3-10H2,1-2H3", "smiles": "S(SCCCCC)CCCCC"}, {"compound_id": 3243993, "pref_name": "4,4'-METHYLENEBIS(2-(METHYLTHIO)ANILINE)", "inchikey": "XRKGCGRPZUUQRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2S2/c1-18-14-8-10(3-5-12(14)16)7-11-4-6-13(17)15(9-11)19-2/h3-6,8-9H,7,16-17H2,1-2H3", "smiles": "CSc1cc(Cc2ccc(N)c(SC)c2)ccc1N"}, {"compound_id": 3231917, "pref_name": "N-(1-OXOBUTYL)GLYCINE", "inchikey": "WPSSBBPLVMTKRN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)", "smiles": "O=C(O)CNC(=O)CCC"}, {"compound_id": 3250543, "pref_name": "4,6,6-TRIMETHYLHEPT-3-EN-2-ONE", "inchikey": "YQNTTZALAZYHKN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-8(6-9(2)11)7-10(3,4)5/h6H,7H2,1-5H3", "smiles": "O=C(C=C(C)CC(C)(C)C)C"}, {"compound_id": 3254271, "pref_name": "2-PROPENOIC ACID, 2-CYANO-3-PHENYL-", "inchikey": "CDUQMGQIHYISOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H,12,13)/b9-6-", "smiles": "OC(=O)/C(=Cc1ccccc1)/C#N"}, {"compound_id": 3215501, "pref_name": "1,3-BIS(METHYLTHIO)PROPAN-2-OL", "inchikey": "BTQNSLFPJKRBQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12OS2/c1-7-3-5(6)4-8-2/h5-6H,3-4H2,1-2H3", "smiles": "CSCC(O)CSC"}, {"compound_id": 3258113, "pref_name": "4-(5,5-DIMETHYL-3-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE", "inchikey": "XHVGJHYNZGHEFV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-10(13)6-7-11-5-4-8-12(2,3)9-11/h4,6-8,11H,5,9H2,1-3H3", "smiles": "O=C(C=CC1CC=CC(C)(C)C1)C"}, {"compound_id": 3226951, "pref_name": "2,6-DIMETHYL-2,4,6-OCTATRIENE", "inchikey": "GQVMHMFBVWSSPF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3", "smiles": "CC(=CC)C=CC=C(C)C"}, {"compound_id": 3445429, "pref_name": "5-(3,5-DIMETHYL-1-PHENYL-1H-PYRAZOL-4-YL)-3-HYDROXY-4-IODOFURAN-2(5H)-ONE", "inchikey": "LGUVWCYYKPCYEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13IN2O3/c1-8-11(14-12(16)13(19)15(20)21-14)9(2)18(17-8)10-6-4-3-5-7-10/h3-7,14,19H,1-2H3", "smiles": "Cc1nn(c(C)c1C2OC(=O)C(=C2I)O)c3ccccc3"}, {"compound_id": 3454756, "pref_name": "(E)-METHYL 2-(2-((2-(3,4-DICHLOROPHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "RCVBVYRGYRXWLG-FOWTUZBSSA-N", "inchi": "InChI=1S/C23H18Cl2F3N3O4/c1-33-12-16(21(32)34-2)15-6-4-3-5-13(15)11-35-20-10-19(23(26,27)28)30-22(31-20)29-14-7-8-17(24)18(25)9-14/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b16-12+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3ccc(Cl)c(Cl)c3)n2)C(F)(F)F"}, {"compound_id": 3208482, "pref_name": "C.I. SOLVENT RED 135", "inchikey": "UBZVRROHBDDCQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H6Cl4N2O/c19-13-11-12(14(20)16(22)15(13)21)18(25)24-9-6-2-4-7-3-1-5-8(10(7)9)23-17(11)24/h1-6H", "smiles": "Clc1c2C(=O)n3c(nc4cccc5cccc3c45)-c2c(Cl)c(Cl)c1Cl"}, {"compound_id": 3250697, "pref_name": "ETHYL 2-[3-(HEXYLOXY)-2-HYDROXYPROPOXY]BENZOATE", "inchikey": "DRTODOJMOBSZCA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28O5/c1-3-5-6-9-12-21-13-15(19)14-23-17-11-8-7-10-16(17)18(20)22-4-2/h7-8,10-11,15,19H,3-6,9,12-14H2,1-2H3", "smiles": "O=C(OCC)C=1C=CC=CC1OCC(O)COCCCCCC"}, {"compound_id": 3223099, "pref_name": "ETHANOL, 2,2'-[[4-[(4-AMINOPHENYL)AZO]PHENYL]IMINO]BIS-", "inchikey": "NZKTVPCPQIEVQT-HNENSFHCSA-N", "inchi": "InChI=1S/C16H20N4O2/c17-13-1-3-14(4-2-13)18-19-15-5-7-16(8-6-15)20(9-11-21)10-12-22/h1-8,21-22H,9-12,17H2", "smiles": "Nc1ccc(cc1)N=Nc2ccc(cc2)N(CCO)CCO"}, {"compound_id": 3254120, "pref_name": "METHYL 2-METHYL-3-FURYL DISULFIDE", "inchikey": "SRUTWBWLFKSTIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3", "smiles": "CSSc1c(C)occ1"}, {"compound_id": 3211773, "pref_name": "5-NITRO-2-PROPOXYANILINE", "inchikey": "RXQCEGOUSFBKPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3", "smiles": "CCCOc1c(N)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3206717, "pref_name": "PERFLUORO(2,7-DIMETHYL-3,6-DIOXASUBEROYL) FLUORIDE", "inchikey": "BICFBNRRGCNLMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F14O4/c9-1(23)3(11,5(13,14)15)25-7(19,20)8(21,22)26-4(12,2(10)24)6(16,17)18", "smiles": "FC(=O)C(F)(OC(F)(F)C(F)(F)OC(F)(C(F)=O)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3456671, "pref_name": "3-(CYCLOHEXYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "HMUPWRMFCKMYTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13F3OS/c10-9(11,12)8(13)6-14-7-4-2-1-3-5-7/h7H,1-6H2", "smiles": "FC(F)(F)C(=O)CSC1CCCCC1"}, {"compound_id": 3445796, "pref_name": "2-{3-[3,4-DICHLORO-BENZYLAMINO-METHYL)-PHENYL]-4H-BENZOPYRANE-4-ONE", "inchikey": "UEEOGBFNSIFCIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17Cl2NO2/c24-19-9-8-16(11-20(19)25)14-26-13-15-4-3-5-17(10-15)23-12-21(27)18-6-1-2-7-22(18)28-23/h1-12,26H,13-14H2", "smiles": "Clc1ccc(CNCc2cccc(c2)C3=CC(=O)c4ccccc4O3)cc1Cl"}, {"compound_id": 3242630, "pref_name": "2,2-BIS(HYDROXYMETHYL)BUTYL ACRYLATE", "inchikey": "SYENVBKSVVOOPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-3-8(12)13-7-9(4-2,5-10)6-11/h3,10-11H,1,4-7H2,2H3", "smiles": "CCC(CO)(CO)COC(=O)C=C"}, {"compound_id": 3212294, "pref_name": "1,4-CYCLOHEXANEDIMETHANOL", "inchikey": "YIMQCDZDWXUDCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c9-5-7-1-2-8(6-10)4-3-7/h7-10H,1-6H2", "smiles": "OCC1CCC(CO)CC1"}, {"compound_id": 3195098, "pref_name": "AMMONIUM ZIRCONIUM CARBONATE", "inchikey": "UDAFJYBQIVAEAO-UHFFFAOYSA-K", "inchi": "InChI=1S/2CH2O3.3H3N.2H2O.Zr/c2*2-1(3)4;;;;;;/h2*(H2,2,3,4);3*1H3;2*1H2;/q;;;;;;;+4/p-3", "smiles": "[NH4+].[NH4+].[NH4+].[OH-].[OH-].[Zr+4].[O-]C([O-])=O.[O-]C([O-])=O"}, {"compound_id": 3455210, "pref_name": "ETHYL 4-(BENZYLAMINO)-6-METHYL-1,3,5-TRIAZINE-2-CARBOXYLATE", "inchikey": "OHFHTXCGUVTUDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O2/c1-3-20-13(19)12-16-10(2)17-14(18-12)15-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,16,17,18)", "smiles": "CCOC(=O)c1nc(C)nc(NCc2ccccc2)n1"}, {"compound_id": 3440732, "pref_name": "METHYL 3-METHOXY-2-(2-((3-(2-METHOXY-5-METHYLPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "IYJJUTJGZBKLDT-HMMYKYKNSA-N", "inchi": "InChI=1S/C24H26N2O5/c1-16-10-11-22(29-4)19(12-16)21-13-23(26(2)25-21)31-14-17-8-6-7-9-18(17)20(15-28-3)24(27)30-5/h6-13,15H,14H2,1-5H3/b20-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3cc(C)ccc3OC"}, {"compound_id": 3249948, "pref_name": "N-ACETYL-M-TOLUIDINE", "inchikey": "ALMHSXDYCFOZQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)", "smiles": "CC(=O)Nc1cc(C)ccc1"}, {"compound_id": 3439718, "pref_name": "6-BROMO-3-(6-(3-METHOXYPHENYL)-2-(MORPHOLINOMETHYLAMINO)PYRIMIDIN-4-YL)-2H-CHROMEN-2-ONE", "inchikey": "AVAURTWQXPBONT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23BrN4O4/c1-32-19-4-2-3-16(12-19)21-14-22(29-25(28-21)27-15-30-7-9-33-10-8-30)20-13-17-11-18(26)5-6-23(17)34-24(20)31/h2-6,11-14H,7-10,15H2,1H3,(H,27,28,29)", "smiles": "COc1cccc(c1)c2cc(nc(NCN3CCOCC3)n2)C4=Cc5cc(Br)ccc5OC4=O"}, {"compound_id": 3259864, "pref_name": "2,4-DICHLORO-5-SULFAMOYLBENZOIC ACID", "inchikey": "ZSHHRBYVHTVRFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)", "smiles": "NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl"}, {"compound_id": 3206638, "pref_name": "TRISODIUM 8-[[4-[(4-AMINOPHENYL)AZO]-6-SULPHONATONAPHTHYL]AZO]-5-[(2-HYDROXY-6-SULPHONATONAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "IQFQVVOOEPYCAH-UHFFFAOYSA-K", "inchi": "InChI=1/C36H25N7O10S3.3Na/c37-21-2-4-22(5-3-21)38-39-33-14-12-31(27-10-7-24(18-29(27)33)55(48,49)50)40-41-34-15-13-32(28-11-8-25(19-30(28)34)56(51,52)53)42-43-36-26-9-6-23(54(45,46)47)17-20(26)1-16-35(36)44;;;/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC(O)=C2N=NC3=CC=C(N=NC4=CC=C(N=NC5=CC=C(N)C=C5)C=6C=C(C=CC46)S(=O)(=O)[O-])C=7C=C(C=CC37)S(=O)(=O)[O-])=C1"}, {"compound_id": 3192955, "pref_name": "DEHYDROCOSTUS LACTONE", "inchikey": "NETSQGRTUNRXEO-XUXIUFHCSA-N", "inchi": "InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1", "smiles": "C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12"}, {"compound_id": 3209770, "pref_name": "SODIUM 1-(1'-NAPHTHYLAZO)NAPHTH-2-OL-3,6-DISULPHONATE", "inchikey": "LHRXTFDXJQAGAV-UHFFFAOYSA-L", "inchi": "InChI=1/C20H14N2O7S2.2Na/c23-20-18(31(27,28)29)11-13-10-14(30(24,25)26)8-9-16(13)19(20)22-21-17-7-3-5-12-4-1-2-6-15(12)17;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/rC20H12N2Na2O7S2/c23-30-32(26,27)14-8-9-16-13(10-14)11-18(33(28,29)31-24)20(25)19(16)22-21-17-7-3-5-12-4-1-2-6-15(12)17/h1-11,25H", "smiles": "Oc1c(N=Nc2cccc3ccccc23)c4ccc(cc4cc1S(=O)(=O)O[Na])S(=O)(=O)O[Na]"}, {"compound_id": 3224952, "pref_name": "PYRIMITATE", "inchikey": "MLDVVJZNWASRQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N3O3PS/c1-6-15-18(19,16-7-2)17-10-8-9(3)12-11(13-10)14(4)5/h8H,6-7H2,1-5H3", "smiles": "CCOP(=S)(OCC)Oc1nc(nc(C)c1)N(C)C"}, {"compound_id": 3453880, "pref_name": "1,2-DIPHENYL-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "GDEDNTAWALZMGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2/c1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14/h1-10H,11-12H2", "smiles": "C1CN(C(=N1)c2ccccc2)c3ccccc3"}, {"compound_id": 3213634, "pref_name": "CHLORDANE", "inchikey": "BIWJNBZANLAXMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2", "smiles": "ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl"}, {"compound_id": 3453686, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-1-(2-CHLOROPHENYL)ETHYL OXIME", "inchikey": "AMNKGYRZRSHFHF-JYPYDPOKSA-N", "inchi": "InChI=1S/C21H21ClN4O2/c1-15(17-9-6-7-11-19(17)22)28-24-14-16-8-4-5-10-18(16)20(25-27-3)21-23-12-13-26(21)2/h4-15H,1-3H3/b24-14+,25-20+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OC(C)c2ccccc2Cl)\\c3nccn3C"}, {"compound_id": 3199369, "pref_name": "(-)-FUMARITINE", "inchikey": "YUIGSRGRYOBFRF-UXHICEINSA-N", "smiles": "CN1CCC2=CC(=C(C=C2[C@]13CC4=C([C@H]3O)C5=C(C=C4)OCO5)O)OC"}, {"compound_id": 3210466, "pref_name": "METHYL L-HISTIDINATE DIHYDROCHLORIDE", "inchikey": "DWAYENIPKPKKMV-ILKKLZGPSA-N", "inchi": "InChI=1/C7H11N3O2.2ClH/c1-12-7(11)6(8)2-5-3-9-4-10-5;;/h3-4,6H,2,8H2,1H3,(H,9,10);2*1H", "smiles": "Cl.Cl.COC(=O)[C@@H](N)Cc1c[nH]cn1"}, {"compound_id": 2125539, "pref_name": "TRIOXSALEN", "inchikey": "FMHHVULEAZTJMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3", "smiles": "Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1"}, {"compound_id": 3256598, "pref_name": "PENTA METHYL HEPTANE", "inchikey": "UXQAEOWCSOPBLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26/c1-7-8-9-10-12(5,6)11(2,3)4/h7-10H2,1-6H3", "smiles": "CCCCCC(C)(C)C(C)(C)C"}, {"compound_id": 3246619, "pref_name": "5-NITRO-2-PYRIDYLAMINOETHYL-2-AMINE", "inchikey": "ODHSPTHLPCXPTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N4O2/c8-3-4-9-7-2-1-6(5-10-7)11(12)13/h1-2,5H,3-4,8H2,(H,9,10)", "smiles": "[NH3+]CCNc1[nH+]cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3459909, "pref_name": "2'-AMINO-1-(10-BROMODECYL)-2,5'-DIOXO-5'H-SPIRO[INDOLINE-3,4'-PYRANO[3,2-C]CHROMENE]-3'-CARBONITRILE", "inchikey": "RUPYLHGITNAEND-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30BrN3O4/c31-17-11-5-3-1-2-4-6-12-18-34-23-15-9-8-14-21(23)30(29(34)36)22(19-32)27(33)38-26-20-13-7-10-16-24(20)37-28(35)25(26)30/h7-10,13-16H,1-6,11-12,17-18,33H2", "smiles": "NC1=C(C#N)C2(C(=O)N(CCCCCCCCCCBr)c3ccccc23)C4=C(O1)c5ccccc5OC4=O"}, {"compound_id": 3204853, "pref_name": "4-AMINO-9,10-DIHYDRO-8-(METHYLAMINO)ANTHRACENE-1,5,9,10-TETROL", "inchikey": "VADNTLNWICTOOR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)12-8(18)4-2-6(16)10(12)14(13)20/h2-5,14-15,17-21H,16H2,1H3", "smiles": "OC1=CC=C(N)C2=C1C(O)C=3C(=CC=C(O)C3C2O)NC"}, {"compound_id": 3228258, "pref_name": "1-NAPHTHALENESULFONIC ACID, 6-DIAZO-5,6-DIHYDRO-5-OXO-, 4-(1,1-DIMETHYLETHYL)PHENYL ESTER", "inchikey": "XPOZBIYYMBIUAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O4S/c1-20(2,3)13-7-9-14(10-8-13)26-27(24,25)18-6-4-5-16-15(18)11-12-17(22-21)19(16)23/h4-12H,1-3H3", "smiles": "CC(C)(C)c1ccc(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)cc1"}, {"compound_id": 3227197, "pref_name": "GUANINE RIBONUCLEOTIDYL-(3'-5')-ADENOSINE", "inchikey": "PBWYGOYNGCCLAU-INFSMZHSSA-N", "inchi": "InChI=1S/C20H25N10O11P/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)10(32)7(40-18)2-38-42(36,37)41-13-6(1-31)39-19(12(13)34)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18?,19?/m1/s1", "smiles": "Nc1nc(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H]1O"}, {"compound_id": 3224848, "pref_name": "SUCROSE OCTABENZOATE", "inchikey": "AKIVKIDZMLQJCH-KWOGCLBWSA-N", "inchi": "InChI=1S/C68H54O19/c69-59(44-25-9-1-10-26-44)77-41-52-54(81-62(72)47-31-15-4-16-32-47)56(83-64(74)49-35-19-6-20-36-49)57(84-65(75)50-37-21-7-22-38-50)67(80-52)87-68(43-79-61(71)46-29-13-3-14-30-46)58(85-66(76)51-39-23-8-24-40-51)55(82-63(73)48-33-17-5-18-34-48)53(86-68)42-78-60(70)45-27-11-2-12-28-45/h1-40,52-58,67H,41-43H2/t52-,53-,54+,55+,56-,57+,58+,67+,68-/m0/s1", "smiles": "O=C(OCC1OC(COC(=O)c2ccccc2)(OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3458707, "pref_name": "2-(6-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROQUINAZOLIN-2-YL-THIO)ACETO-HYDRAZIDE", "inchikey": "QUPMSTJLWONIOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O2S/c1-11-7-8-14-13(9-11)16(23)21(12-5-3-2-4-6-12)17(19-14)24-10-15(22)20-18/h2-9H,10,18H2,1H3,(H,20,22)", "smiles": "Cc1ccc2N=C(SCC(=O)NN)N(C(=O)c2c1)c3ccccc3"}, {"compound_id": 3436735, "pref_name": "N'-(4-HYDROXYBENZYLIDENE)BENZOHYDRAZIDE", "inchikey": "SOGSNJSJOSFZAI-XNTDXEJSSA-N", "inchi": "InChI=1S/C14H12N2O2/c17-13-8-6-11(7-9-13)10-15-16-14(18)12-4-2-1-3-5-12/h1-10,17H,(H,16,18)/b15-10+", "smiles": "Oc1ccc(\\C=N\\NC(=O)c2ccccc2)cc1"}, {"compound_id": 3262391, "pref_name": "IMAZAMETHABENZ METHYL                         ", "inchikey": "FFCCBBNQPIMUJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)", "smiles": "COC(=O)c1ccc(C)cc1C2=NC(=O)C(C)(N2)C(C)C"}, {"compound_id": 3445302, "pref_name": "4-[5-(3,4-DIMETHOXYPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-3-PYRAZOLYL]-2-METHYLPHENOL", "inchikey": "FEXDPVHGPCASDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O3/c1-16-13-17(9-11-22(16)27)20-15-21(26(25-20)19-7-5-4-6-8-19)18-10-12-23(28-2)24(14-18)29-3/h4-14,21,27H,15H2,1-3H3", "smiles": "COc1ccc(cc1OC)C2CC(=NN2c3ccccc3)c4ccc(O)c(C)c4"}, {"compound_id": 3449587, "pref_name": "N-(3-CYANOPENTAN-3-YL)-1-METHYL-3-METHYLSULFONYLOXYPYRAZOLE-4-CARBOXAMIDE", "inchikey": "HBXZGVTZYVEFBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N4O4S/c1-5-12(6-2,8-13)14-10(17)9-7-16(3)15-11(9)20-21(4,18)19/h7H,5-6H2,1-4H3,(H,14,17)", "smiles": "CCC(CC)(NC(=O)c1cn(C)nc1OS(=O)(=O)C)C#N"}, {"compound_id": 3194893, "pref_name": "DIHYDROGEN SODIUM BIS[2-[[[4-HYDROXY-3-[[2-OXO-1-[(PHENYLAMINO)CARBONYL]PROPYL]AZO]PHENYL]SULPHONYL]AMINO]BENZOATO(3-)]COBALTATE(3-)", "inchikey": "SFKNKLDCEFBEQP-OCEACIFDSA-N", "inchi": "InChI=1S/C23H20N4O7S/c1-14(28)21(22(30)24-15-7-3-2-4-8-15)26-25-19-13-16(11-12-20(19)29)35(33,34)27-18-10-6-5-9-17(18)23(31)32/h2-13,21,27,29H,1H3,(H,24,30)(H,31,32)/b26-25+", "smiles": "[Na+].[Co+3].CC(=O)C(=N/Nc1cc(ccc1[O-])[S](=O)(=O)Nc2ccccc2C([O-])=O)C(=O)[N-]c3ccccc3.[H+].[H+].CC(=O)C(=N/Nc4cc(ccc4[O-])[S](=O)(=O)Nc5ccccc5C([O-])=O)C(=O)[N-]c6ccccc6"}, {"compound_id": 3222256, "pref_name": "17-ETHYNYL-13-METHYL-7,8,9,11,12,14,15,16-OCTAHYDRO-6H-CYCLOPENTA[A]PHENANTHRENE-3,4,17-TRIOL", "inchikey": "SYFHJXSYRPNSOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O3/c1-3-20(23)11-9-16-14-4-5-15-12(6-7-17(21)18(15)22)13(14)8-10-19(16,20)2/h1,6-7,13-14,16,21-23H,4-5,8-11H2,2H3", "smiles": "C#CC1(CCC2C3CCc4c(ccc(c4O)O)C3CCC12C)O"}, {"compound_id": 3255021, "pref_name": "N-METHYLPENTYLAMINE", "inchikey": "UOIWOHLIGKIYFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N/c1-3-4-5-6-7-2/h7H,3-6H2,1-2H3", "smiles": "CCCCCNC"}, {"compound_id": 3448541, "pref_name": "1-ISOBUTYL-3,4-DIMETHYL-1H-PYRROLE-2,5-DIONE", "inchikey": "OQVXZSCGYNCHEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-6(2)5-11-9(12)7(3)8(4)10(11)13/h6H,5H2,1-4H3", "smiles": "CC(C)CN1C(=O)C(=C(C)C1=O)C"}, {"compound_id": 3259959, "pref_name": "2-(2-IODOETHYL)-1,3-DIOXOLANE-4-METHANOL", "inchikey": "YPSNTKGTKXXRGU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11IO3/c7-2-1-6-9-4-5(3-8)10-6/h5-6,8H,1-4H2", "smiles": "ICCC1OCC(O1)CO"}, {"compound_id": 3433956, "pref_name": "1-(4-CHLOROPHENYL)-3-METHYL-5-(4-FLUOROPHENYLSULFONYL)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-5-YLMETHYL)ETHER", "inchikey": "BOPMUEWFGFWJTD-XODNFHPESA-N", "inchi": "InChI=1S/C23H17Cl2FN4O3S/c1-15-21(13-28-33-14-16-2-11-22(25)27-12-16)23(30(29-15)19-7-3-17(24)4-8-19)34(31,32)20-9-5-18(26)6-10-20/h2-13H,14H2,1H3/b28-13+", "smiles": "Cc1nn(c2ccc(Cl)cc2)c(c1\\C=N\\OCc3ccc(Cl)nc3)S(=O)(=O)c4ccc(F)cc4"}, {"compound_id": 3226516, "pref_name": "N-(CARBOXYMETHYL)-DL-CYSTEINE", "inchikey": "VUCDIRJQEQYQRN-VKHMYHEASA-N", "inchi": "InChI=1/C5H9NO4S/c7-4(8)1-6-3(2-11)5(9)10/h3,6,11H,1-2H2,(H,7,8)(H,9,10)", "smiles": "OC(=O)CN[C@@H](CS)C(=O)O"}, {"compound_id": 3209576, "pref_name": "ETHYL CIS-2-(DIMETHYLAMINO)-1-PHENYLCYCLOHEX-3-ENE-1-CARBOXYLATE", "inchikey": "WDEFBBTXULIOBB-NVXWUHKLSA-N", "inchi": "InChI=1/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3", "smiles": "CCOC(=O)[C@]1(CCC=C[C@H]1N(C)C)c2ccccc2"}, {"compound_id": 3205060, "pref_name": "MORPHOTHION", "inchikey": "NTHGWXIWFHGPLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16NO4PS2/c1-11-14(15,12-2)16-7-8(10)9-3-5-13-6-4-9/h3-7H2,1-2H3", "smiles": "COP(=S)(OC)SCC(=O)N1CCOCC1"}, {"compound_id": 2133987, "pref_name": "VANCOMYCIN", "inchikey": "MYPYJXKWCTUITO-LYRMYLQWSA-N", "inchi": "InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1", "smiles": "CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O"}, {"compound_id": 3252391, "pref_name": "DODECAHYDRO-1H-CARBAZOLE", "inchikey": "SBVSDAFTZIVQEI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H21N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h9-13H,1-8H2", "smiles": "N1C2CCCCC2C3CCCCC13"}, {"compound_id": 3218118, "pref_name": "VERRUCARIN B", "inchikey": "WUZWNHCQLPXCLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32O9/c1-16-8-9-26-14-32-23(30)22-24(2,36-22)10-11-31-20(28)6-4-5-7-21(29)35-17-13-19(34-18(26)12-16)27(15-33-27)25(17,26)3/h4-7,12,17-19,22H,8-11,13-15H2,1-3H3", "smiles": "CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC5(C)OC5C(=O)OCC2(CC1)C4(C)C31CO1"}, {"compound_id": 3447819, "pref_name": "2-(4-FLUOROPHENYL)-3-(1H-1,2,4-TRIAZOL-1-YL)-1-(TRIMETHYLSILYL)BUTAN-2-OL", "inchikey": "LYPHSVPYZZKSPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22FN3OSi/c1-12(19-11-17-10-18-19)15(20,9-21(2,3)4)13-5-7-14(16)8-6-13/h5-8,10-12,20H,9H2,1-4H3", "smiles": "CC(n1cncn1)C(O)(C[Si](C)(C)C)c2ccc(F)cc2"}, {"compound_id": 3218032, "pref_name": "CLONAZOLINE", "inchikey": "GPPLXTFJYCQMRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2/c15-13-6-5-10(9-14-16-7-8-17-14)11-3-1-2-4-12(11)13/h1-6H,7-9H2,(H,16,17)", "smiles": "Clc1ccc(CC2=NCCN2)c3ccccc13"}, {"compound_id": 3440233, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(4-BROMOPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "VXIZYYPSCRGNRM-NLRVBDNBSA-N", "inchi": "InChI=1S/C29H27BrN2O5/c1-19(33)32-28(21-8-12-23(30)13-9-21)16-27(31-32)20-10-14-24(15-11-20)37-17-22-6-4-5-7-25(22)26(18-35-2)29(34)36-3/h4-15,18,28H,16-17H2,1-3H3/b26-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4ccc(Br)cc4)C(=O)C"}, {"compound_id": 3236634, "pref_name": "(-)-NEOTHIOBINUPHARIDINE", "inchikey": "WBMOHCBEBDKSBI-GUUMEGLWSA-N", "inchi": "InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29-,30-/m1/s1", "smiles": "C[C@@H]1CC[C@H](N2[C@H]1CC[C@]3(C2)C[C@@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)SC3)C7=COC=C7"}, {"compound_id": 2322166, "pref_name": "ACOZIBOROLE", "inchikey": "PTYGDEXEGLDNAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BF4NO3/c1-16(2)12-6-4-10(8-14(12)18(25)26-16)23-15(24)11-5-3-9(19)7-13(11)17(20,21)22/h3-8,25H,1-2H3,(H,23,24)", "smiles": "CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21"}, {"compound_id": 3203321, "pref_name": "IRON ISODECANOATE", "inchikey": "QZGLNFBJDQSBLJ-UHFFFAOYSA-L", "inchi": "InChI=1S/2C10H20O2.Fe/c2*1-9(2)7-5-3-4-6-8-10(11)12;/h2*9H,3-8H2,1-2H3,(H,11,12);/q;;+2/p-2", "smiles": "[Fe++].CC(C)CCCCCCC([O-])=O.CC(C)CCCCCCC([O-])=O"}, {"compound_id": 3245645, "pref_name": "PULMATIN", "inchikey": "WMMOMSNMMDMSRB-JNHRPPPUSA-N", "inchi": "InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1", "smiles": 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"InChI=1S/C44H76ClNO19/c1-15-26-44(10,57)35(52)21(4)28(47)19(2)17-43(9,59-14)37(22(5)33(23(6)40(56)62-26)63-27-18-42(8,58-13)36(53)24(7)61-27)65-41-29(48)25(16-20(3)60-41)46(11,12,45)38-32(51)30(49)31(50)34(64-38)39(54)55/h19-27,29-34,36-38,41,48-51,53,57H,15-18H2,1-14H3,(H,54,55)", "smiles": "O(C1C(C)(OC)CC(C(C(C(C(C)(O)C(OC(C(C(OC2OC(C(O)C(C)(OC)C2)C)C1C)C)=O)CC)=O)C)=O)C)C3OC(CC(N(C4C(C(C(C(O4)C(O)=O)O)O)O)(C)(Cl)C)C3O)C"}, {"compound_id": 3243145, "pref_name": "6-A-METHYL-20-OXOPREGN-4-EN-17-A-YL ACETATE", "inchikey": "KDLNOQQQEBKBQM-ZCPNKVFMSA-N", "inchi": "InChI=1/C24H36O3/c1-15-14-18-20(22(4)11-7-6-8-19(15)22)9-12-23(5)21(18)10-13-24(23,16(2)25)27-17(3)26/h8,15,18,20-21H,6-7,9-14H2,1-5H3", "smiles": "O=C(OC1(C(=O)C)CCC2C3CC(C4=CCCCC4(C)C3CCC21C)C)C"}, {"compound_id": 3225760, "pref_name": "N,N-DIBUTYLDODECANAMIDE", "inchikey": "MFARGUPPFBTESX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO/c1-4-7-10-11-12-13-14-15-16-17-20(22)21(18-8-5-2)19-9-6-3/h4-19H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)N(CCCC)CCCC"}, {"compound_id": 3429809, "pref_name": "CAMALEXIN", "inchikey": "IYODIJVWGPRBGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H", "smiles": "c1ccc2c(c[nH]c2c1)c3nccs3"}, {"compound_id": 3196909, "pref_name": "PIMETREMIDE", "inchikey": "GWOKREXNFQNEHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O2/c1-18(11-13-6-5-9-17-10-13)16(20)15(12-19)14-7-3-2-4-8-14/h2-10,15,19H,11-12H2,1H3", "smiles": "CN(Cc1cccnc1)C(=O)C(CO)c2ccccc2"}, {"compound_id": 3229662, "pref_name": "2,6-DI-TERT-BUTYL-4-CHLOROPHENOL", "inchikey": "WLQMYDWPKCQDPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21ClO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3", "smiles": "CC(C)(C)c1cc(Cl)cc(c1O)C(C)(C)C"}, {"compound_id": 3232060, "pref_name": "6-(7-CHLORO-1,8-NAPHTHYRIDIN-2-YL)-2,3,6,7-TETRAHYDRO-7-OXO-5H-1,4-DITHIINO[2,3-C]PYRROL-5-YL 4-PROPIONYLPIPERAZINE-1-CARBOXYLATE", "inchikey": "IBAUKGNDWVSETP-UHFFFAOYSA-N", "inchi": "InChI=1/C22H22ClN5O4S2/c1-2-16(29)26-7-9-27(10-8-26)22(31)32-21-18-17(33-11-12-34-18)20(30)28(21)15-6-4-13-3-5-14(23)24-19(13)25-15/h3-6,21H,2,7-12H2,1H3", "smiles": "O=C(OC1C=2SCCSC2C(=O)N1C=3N=C4N=C(Cl)C=CC4=CC3)N5CCN(C(=O)CC)CC5"}, {"compound_id": 3207856, "pref_name": "2-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]NAPHTHALENE-1-SULPHONIC ACID", "inchikey": "HYXZLBHMOJIWAB-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16N4O4S/c1-13-18(20(25)24(23-13)15-8-3-2-4-9-15)22-21-17-12-11-14-7-5-6-10-16(14)19(17)29(26,27)28/h2-12,18H,1H3,(H,26,27,28)", "smiles": "O=C1N(N=C(C)C1N=NC=2C=CC=3C=CC=CC3C2S(=O)(=O)O)C=4C=CC=CC4"}, {"compound_id": 2324941, "pref_name": "INZOMELID", "inchikey": "MTOUOUSKXWSTAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N4O3S/c1-12(2)23-10-9-17(21-23)27(25,26)22-19(24)20-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18/h9-12H,3-8H2,1-2H3,(H2,20,22,24)", "smiles": "CC(C)n1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1"}, {"compound_id": 3435359, "pref_name": 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"InChI=1S/C19H20ClN3O4S3/c1-30(26,27)22-18-16(13-4-2-3-5-14(13)29-18)17(25)21-23-15(24)10-28-19(23)11-6-8-12(20)9-7-11/h6-9,19,22H,2-5,10H2,1H3,(H,21,25)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(SCC3=O)c4ccc(Cl)cc4"}, {"compound_id": 3429353, "pref_name": "2-[4-(4'-CHLOROBIPHENYL-2-YLMETHOXY)PHENYL]-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "ZXTUAZXXFAUSMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H29ClN2O3/c34-26-15-10-22(11-16-26)29-9-5-4-6-25(29)21-39-28-17-12-23(13-18-28)32-35-30-20-24(33(37)38)14-19-31(30)36(32)27-7-2-1-3-8-27/h4-6,9-20,27H,1-3,7-8,21H2,(H,37,38)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4ccccc4c5ccc(Cl)cc5)cc3)n2C6CCCCC6"}, {"compound_id": 2319189, "pref_name": "UK-500001", "inchikey": "OHIUQAZROSYCMC-CALCHBBNSA-N", "inchi": "InChI=1S/C26H24F3N3O4/c1-14-2-9-23(33)19(10-14)24(34)31-16-3-5-17(6-4-16)32-25(35)20-11-15(27)13-30-26(20)36-18-7-8-21(28)22(29)12-18/h2,7-13,16-17,33H,3-6H2,1H3,(H,31,34)(H,32,35)/t16-,17+", "smiles": 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3204081, "pref_name": "M-BROMOBENZENETHIOL", "inchikey": "HNGQQUDFJDROPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrS/c7-5-2-1-3-6(8)4-5/h1-4,8H", "smiles": "Sc1cc(Br)ccc1"}, {"compound_id": 3260270, "pref_name": "PROPANEDIOIC ACID, DIMETHYL-", "inchikey": "OREAFAJWWJHCOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)", "smiles": "CC(C)(C(=O)O)C(=O)O"}, {"compound_id": 3195088, "pref_name": "2-(4-HYDROXYANILINO)ETHANOL", "inchikey": "SOVXTYUYJRFSOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c10-6-5-9-7-1-3-8(11)4-2-7/h1-4,9-11H,5-6H2", "smiles": "OCCNc1ccc(O)cc1"}, {"compound_id": 2320805, "pref_name": "PHENOXYETHANOL", "inchikey": "QCDWFXQBSFUVSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2", "smiles": "OCCOc1ccccc1"}, {"compound_id": 3434819, "pref_name": "N'-(2,6-DIFLUOROBENZOYL)-N-(4-(TRIFLUOROMETHYL)PHENYLAMINYLTHIO)-N-(4-(TRIFLUOROMETHYL)PHENYL)UREA", "inchikey": "VZZYLMVCJKYAAO-UHFFFAOYSA-N", "inchi": 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"ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=CC(Cl)=C1Cl"}, {"compound_id": 3454119, "pref_name": "N,N-DIPROPYL-N'-TOSYLHEPTANIMIDAMIDE", "inchikey": "VUNPHELFRAWUNV-MRCUWXFGSA-N", "inchi": "InChI=1S/C20H34N2O2S/c1-5-8-9-10-11-20(22(16-6-2)17-7-3)21-25(23,24)19-14-12-18(4)13-15-19/h12-15H,5-11,16-17H2,1-4H3/b21-20-", "smiles": "CCCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(CCC)CCC"}, {"compound_id": 3435656, "pref_name": "2-ACETAMIDO-N-(4-CHLOROBENZYL)ACRYLAMIDE", "inchikey": "JXIMXZPCFUDFOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN2O2/c1-8(15-9(2)16)12(17)14-7-10-3-5-11(13)6-4-10/h3-6H,1,7H2,2H3,(H,14,17)(H,15,16)", "smiles": "CC(=O)NC(=C)C(=O)NCc1ccc(Cl)cc1"}, {"compound_id": 3222075, "pref_name": "2-[[(2-PHENYLPIPERIDIN-3-YL)AMINO]METHYL]-4-(TRIFLUOROMETHOXY)PHENOL", "inchikey": "IZRHKURJIQCXMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21F3N2O2/c20-19(21,22)26-15-8-9-17(25)14(11-15)12-24-16-7-4-10-23-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18,23-25H,4,7,10,12H2", "smiles": "c1ccc(cc1)C1C(CCCN1)NCc1cc(ccc1O)OC(F)(F)F"}, {"compound_id": 3228349, "pref_name": "DIBUTYL ETHYLHEXANOYL GLUTAMIDE", "inchikey": "OVUBDKNXJHOLMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H41N3O3/c1-5-9-12-17(8-4)20(26)24-18(21(27)23-16-11-7-3)13-14-19(25)22-15-10-6-2/h17-18H,5-16H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)", "smiles": "CCCCNC(=O)CCC(NC(=O)C(CC)CCCC)C(=O)NCCCC"}, {"compound_id": 3448668, "pref_name": "S-[2-(1,3-DIOXO-1,3-DIHIDRO-ISOINDOL-2-YL)-ETHYL]-O,O'-DIETHYL PHOSPHOROTHIOATE", "inchikey": "OAQMLOVYIRDHFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18NO5PS/c1-3-19-21(18,20-4-2)22-10-9-15-13(16)11-7-5-6-8-12(11)14(15)17/h5-8H,3-4,9-10H2,1-2H3", "smiles": "CCOP(=O)(OCC)SCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3434372, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(FURAN-2-YL)-8-NITRO-5-PHENYL-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "VWVVSMQIUKJARO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19ClN6O3/c26-20-9-8-17(13-29-20)14-30-10-11-31-23(18-5-2-1-3-6-18)25(15-27,16-28)21(19-7-4-12-35-19)22(24(30)31)32(33)34/h1-9,12-13,21,23H,10-11,14H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4ccccc4)C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3251902, "pref_name": "3-(PHENOXYMETHYL)-2-BENZOFURANCARBOXYLIC ACID", "inchikey": "VJKTUIWQQYVRRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c17-16(18)15-13(10-19-11-6-2-1-3-7-11)12-8-4-5-9-14(12)20-15/h1-9H,10H2,(H,17,18)", "smiles": "[O-]C(=O)c1c(COc2ccccc2)c2c(o1)cccc2"}, {"compound_id": 3439111, "pref_name": "1-(4-CHLOROPHENYL)-5-(2,4-DIMETHOXYPHENYL)-4-METHYL-1HPYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER", "inchikey": "JFQJKOGBWJXIQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O4/c1-5-28-21(25)19-13(2)20(17-11-10-16(26-3)12-18(17)27-4)24(23-19)15-8-6-14(22)7-9-15/h6-12H,5H2,1-4H3", "smiles": "CCOC(=O)c1nn(c2ccc(Cl)cc2)c(c1C)c3ccc(OC)cc3OC"}, {"compound_id": 3255347, "pref_name": "NAPHTHO[2,3-B]THIOPHENE", "inchikey": "CYKIHIBNSFRKQP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8S/c1-2-4-10-8-12-11(5-6-13-12)7-9(10)3-1/h1-8H", "smiles": "S1C=CC=2C=C3C=CC=CC3=CC12"}, {"compound_id": 3243398, "pref_name": "BENZOIC ACID, 2,5-DIHYDROXY-", "inchikey": "WXTMDXOMEHJXQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)", "smiles": "OC(=O)c1cc(O)ccc1O"}, {"compound_id": 3243143, "pref_name": "2-[[3-[(MERCAPTOACETYL)OXY]-2,2-BIS[[(MERCAPTOACETYL)OXY]METHYL]PROPOXY]METHYL]-2-[[(MERCAPTOACETYL)OXY]METHYL]-1,3-PROPANEDIYL BIS(MERCAPTOACETATE)", "inchikey": "ZJTNQTIDXPFTDL-UHFFFAOYSA-N", "inchi": "InChI=1/C22H34O13S6/c23-15(1-36)30-9-21(10-31-16(24)2-37,11-32-17(25)3-38)7-29-8-22(12-33-18(26)4-39,13-34-19(27)5-40)14-35-20(28)6-41/h36-41H,1-14H2", "smiles": "O=C(OCC(COC(=O)CS)(COC(=O)CS)COCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)CS"}, {"compound_id": 3257231, "pref_name": "CINNAMYLAMMONIUM HYDROGEN SULPHATE", "inchikey": "YVKHDDDYVORMSO-KQGICBIGSA-M", "inchi": "InChI=1/C9H11N.H2O4S/c10-8-4-7-9-5-2-1-3-6-9;1-5(2,3)4/h1-7H,8,10H2;(H2,1,2,3,4)/p-1", "smiles": "O=S(=O)([O-])[O-].C=1C=CC(=CC1)C=CC[NH3+]"}, {"compound_id": 3438157, "pref_name": "TODDALOLACTONE", "inchikey": "GLWPLQBQHWYKRK-CYBMUJFWSA-N", "inchi": "InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1", "smiles": "COc1cc2OC(=O)C=Cc2c(OC)c1C[C@@H](O)C(C)(C)O"}, {"compound_id": 3433837, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 3-NITROBENZOATE", "inchikey": "UFMJSOKIOBCSPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10BrClF3N3O4/c21-16-15(9-26)17(11-4-6-13(22)7-5-11)27(18(16)20(23,24)25)10-32-19(29)12-2-1-3-14(8-12)28(30)31/h1-8H,10H2", "smiles": "[O-][N+](=O)c1cccc(c1)C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F"}, {"compound_id": 3239419, "pref_name": "PHOSPHINIC ACID, DIHEXYL-", "inchikey": "NGKCHGKFHQDOPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27O2P/c1-3-5-7-9-11-15(13,14)12-10-8-6-4-2/h3-12H2,1-2H3,(H,13,14)", "smiles": "CCCCCCP(=O)(O)CCCCCC"}, {"compound_id": 3216518, "pref_name": "4-(4-AMINOBENZYL)-N-ETHYLANILINE", "inchikey": "DBQGVUZTTWCNDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2/c1-2-17-15-9-5-13(6-10-15)11-12-3-7-14(16)8-4-12/h3-10,17H,2,11,16H2,1H3", "smiles": "CCNc1ccc(Cc2ccc(N)cc2)cc1"}, {"compound_id": 3205678, "pref_name": "DIETHYL 2-PHENYLETHYLMALONATE", "inchikey": "LMFLGETWXFOVMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O4/c1-3-18-14(16)13(15(17)19-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3", "smiles": "CCOC(=O)C(CCc1ccccc1)C(=O)OCC"}, {"compound_id": 3428867, "pref_name": "2-OXO-2H-CHROMENE-7-CARBALDEHYDE O-METHYL OXIME ", "inchikey": "RHJPOGQGFWEFSQ-KPKJPENVSA-N", "inchi": "InChI=1S/C11H9NO3/c1-14-12-7-8-2-3-9-4-5-11(13)15-10(9)6-8/h2-7H,1H3/b12-7+", "smiles": "CO\\N=C\\c1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3447412, "pref_name": "(E/Z)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-PROPYL OXIME", "inchikey": "QZYKIMFWEWBOGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O3/c1-4-12-26-24-22(20-11-13-27-23-20)19-8-6-5-7-18(19)15-25-21-14-16(2)9-10-17(21)3/h5-11,13-14H,4,12,15H2,1-3H3", "smiles": "CCCO\\N=C(/c1ccon1)\\c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3437443, "pref_name": "2-(4-ETHOXYPHENYL)-4(5)-PHENYLIMIDAZOLE", "inchikey": "PFKZVLNFODHROM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O/c1-2-20-15-10-8-14(9-11-15)17-18-12-16(19-17)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,18,19)", "smiles": "CCOc1ccc(cc1)c2nc(c[nH]2)c3ccccc3"}, {"compound_id": 3236341, "pref_name": "HEXABUTYLDISTANNATHIANE", "inchikey": "BDIWFCKBPZPBQT-UHFFFAOYSA-N", "inchi": "InChI=1/6C4H9.S.2Sn/c6*1-3-4-2;;;/h6*1,3-4H2,2H3;;;/rC24H54SSn2/c1-7-13-19-26(20-14-8-2,21-15-9-3)25-27(22-16-10-4,23-17-11-5)24-18-12-6/h7-24H2,1-6H3", "smiles": "S([Sn](CCCC)(CCCC)CCCC)[Sn](CCCC)(CCCC)CCCC"}, {"compound_id": 3250237, "pref_name": 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QUATENARY AMMONIUM", "inchikey": "RUCNOJUDUJFCBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H44N/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(2,3)23-24-20-17-16-18-21-24/h16-18,20-21H,4-15,19,22-23H2,1-3H3/q+1", "smiles": "CCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1"}, {"compound_id": 3431602, "pref_name": "4-(4-((HYDROXYIMINO)(PHENYL)METHYL)PYRIMIDIN-2-YLAMINO)BENZONITRILE ", "inchikey": "FUDNJOBLWDPJLG-QJOMJCCJSA-N", "inchi": "InChI=1S/C18H13N5O/c19-12-13-6-8-15(9-7-13)21-18-20-11-10-16(22-18)17(23-24)14-4-2-1-3-5-14/h1-11,24H,(H,20,21,22)/b23-17-", "smiles": "O\\N=C(\\c1ccccc1)/c2ccnc(Nc3ccc(cc3)C#N)n2"}, {"compound_id": 2318673, "pref_name": "DURAPATITE", "inchikey": "XYJRXVWERLGGKC-UHFFFAOYSA-D", "inchi": "InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10", "smiles": "O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[OH-]"}, {"compound_id": 2125667, "pref_name": "ABT-288", "inchikey": "GNIRITULTPTAQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N4O/c1-25-15-19-12-14-26(22(19)16-25)20-8-4-17(5-9-20)18-6-10-21(11-7-18)27-23(28)3-2-13-24-27/h2-11,13,19,22H,12,14-16H2,1H3", "smiles": "CN1CC2CCN(c3ccc(-c4ccc(-n5ncccc5=O)cc4)cc3)C2C1"}, {"compound_id": 3449707, "pref_name": "METHYL 2-((1-(4-CHLORO-5-(ETHYLSULFONAMIDO)-2-FLUOROPHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL(METHOXY)CARBAMATE", "inchikey": "ARWSXTGBNWOFQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClFN5O6S/c1-5-35(31,32)25-17-11-19(16(23)10-15(17)22)27-20(29)26(13(2)24-27)12-14-8-6-7-9-18(14)28(34-4)21(30)33-3/h6-11,25H,5,12H2,1-4H3", "smiles": "CCS(=O)(=O)Nc1cc(N2N=C(C)N(Cc3ccccc3N(OC)C(=O)OC)C2=O)c(F)cc1Cl"}, {"compound_id": 3459489, "pref_name": "2-(5-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-3-(2-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)THIAZOL-4(5H)-ONE", "inchikey": "MHCYLQOPXIJVNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN4O2S/c1-12-6-7-16-13(8-12)9-15(21(23)24-16)18-10-17(14-4-2-3-5-19(14)28)26-27(18)22-25-20(29)11-30-22/h2-9,18,28H,10-11H2,1H3", "smiles": "Cc1ccc2nc(Cl)c(cc2c1)C3CC(=NN3C4=NC(=O)CS4)c5ccccc5O"}, {"compound_id": 3443615, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID[4-(3-NITROPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "FCPIDBCLLGHWGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20ClN5O7S/c28-23-14-21-25(20-5-2-10-29-24(20)23)32(11-12-34)15-22(26(21)35)27(36)30-16-6-8-19(9-7-16)41(39,40)31-17-3-1-4-18(13-17)33(37)38/h1-10,13-15,31,34H,11-12H2,(H,30,36)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3cccc(c3)[N+](=O)[O-])C(=O)c4cc(Cl)c5ncccc5c14"}, {"compound_id": 3255185, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 1 EO", "inchikey": "DGYHTYLIWAVBBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-20-18-24(27)29-22-23(26)21-25/h23,25-26H,2-22H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3440654, "pref_name": "BENZYL THIOCYANATE", "inchikey": "ABNDFSOIUFLJAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2", "smiles": "N#CSCc1ccccc1"}, {"compound_id": 3207119, "pref_name": "1,3-BENZENEDIAMINE, N-(2,5,6-TRICHLORO-4-PYRIMIDINYL)-", "inchikey": "WWKJYYDDDTUYMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl3N4/c11-7-8(12)16-10(13)17-9(7)15-6-3-1-2-5(14)4-6/h1-4H,14H2,(H,15,16,17)", "smiles": "Nc1cccc(Nc2c(Cl)c(Cl)nc(Cl)n2)c1"}, {"compound_id": 3234210, "pref_name": "DISODIUM 3-[[4-[[4-AMINO-6(OR 7)-SULPHONATONAPHTHYL]AZO]PHENYL]AZO]-6-[(2,4-DIAMINOPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "PNYZAKXEFVOYKR-FNGBBPKISA-N", "inchi": "InChI=1S/C32H25N9O7S2/c33-18-2-11-29(27(35)14-18)40-38-21-3-1-17-13-30(50(46,47)48)31(32(42)24(17)15-21)41-37-20-6-4-19(5-7-20)36-39-28-12-10-26(34)25-16-22(49(43,44)45)8-9-23(25)28/h1-16,31H,33-35H2,(H,43,44,45)(H,46,47,48)/b39-36?,40-38?,41-37+", "smiles": "[Na+].[Na+].Nc1ccc(N=Nc2ccc3C=C(C(=N/Nc4ccc(cc4)N=Nc5ccc(N)c6cc(ccc56)[S]([O-])(=O)=O)C(=O)c3c2)[S]([O-])(=O)=O)c(N)c1"}, {"compound_id": 3445785, "pref_name": "(3-(2-METHOXYPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(M-TOLYL)METHANONE", "inchikey": "WJDYTJNBPWWNBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2S/c1-13-7-6-8-15(11-13)18(22)20-12-14(2)21(19(20)24)16-9-4-5-10-17(16)23-3/h4-12H,1-3H3", "smiles": "COc1ccccc1N2C(=CN(C(=O)c3cccc(C)c3)C2=S)C"}, {"compound_id": 3218762, "pref_name": "3-VINYLOXAZOLIDIN-2-ONE", "inchikey": "VUEZBQJWLDBIDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO2/c1-2-6-3-4-8-5(6)7/h2H,1,3-4H2", "smiles": "C=CN1CCOC1=O"}, {"compound_id": 3227364, "pref_name": "N-ETHYLANILINE", "inchikey": "OJGMBLNIHDZDGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3", "smiles": "CCNc1ccccc1"}, {"compound_id": 3442139, "pref_name": "(+)-2'-HYDROXYETHYL-2-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]-3-METHYLPENTANATE", "inchikey": "ZKVKOYBTZAXUCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32ClN5O5/c1-5-15(3)19(21(29)32-10-9-28)26-13-17(27(30)31)20(24(4)14-26)25(6-2)12-16-7-8-18(22)23-11-16/h7-8,11,15,19,28H,5-6,9-10,12-14H2,1-4H3", "smiles": "CCC(C)C(N1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2)C(=O)OCCO"}, {"compound_id": 3196794, "pref_name": "1,5-BENZOTHIAZEPIN-4(5H)-ONE, 2,3-DIHYDRO-", "inchikey": "VNUDPFLTWOKTKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NOS/c11-9-5-6-12-8-4-2-1-3-7(8)10-9/h1-4H,5-6H2,(H,10,11)", "smiles": "O=C1CCSc2c(N1)cccc2"}, {"compound_id": 3457125, "pref_name": "N-[4-(4-METHYLSUDFRNYLPHENOXY)BENZYL]-4-CHLORO-3-ETHYL-1-METHYLPYRAZOLE-5-CARBOXAMIDE", "inchikey": "HYASBGQVMZGMJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O3S/c1-4-18-19(22)20(25(2)24-18)21(26)23-13-14-5-7-15(8-6-14)28-16-9-11-17(12-10-16)29(3)27/h5-12H,4,13H2,1-3H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(cc3)[S+](C)[O-])cc2)c1Cl"}, {"compound_id": 3447739, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-(2-FLUOROPHENYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "FOOCSOPZKDHQTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F4N3O2/c1-25-10-13(16(26)23-15-8-3-2-7-14(15)19)17(24-25)27-12-6-4-5-11(9-12)18(20,21)22/h2-10H,1H3,(H,23,26)", "smiles": "Cn1cc(C(=O)Nc2ccccc2F)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3240373, "pref_name": "ADENYLYL-(3'<U+2192>5')-GUANOSINE", "inchikey": "LWBLDUTUVIXFJE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H25N10O11P/c21-14-8-15(24-3-23-14)29(4-25-8)19-12(34)13(6(1-31)39-19)41-42(36,37)38-2-7-10(32)11(33)18(40-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H2,21,23,24)(H3,22,27,28,35)", "smiles": "O=C1NC(=NC2=C1N=CN2C3OC(COP(=O)(O)OC4C(O)C(OC4CO)N5C=NC=6C(=NC=NC65)N)C(O)C3O)N"}, {"compound_id": 3236004, "pref_name": "PENTANE-1,4-DIOL", "inchikey": "GLOBUAZSRIOKLN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O2/c1-5(7)3-2-4-6/h5-7H,2-4H2,1H3", "smiles": "OCCCC(O)C"}, {"compound_id": 3446302, "pref_name": "(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(1-PHENETHYL-3-O-TOLYLUREIDO)-3-PHENYLPROPANAMIDE", "inchikey": "OCXJKTWAWCMREB-LINPCYMFSA-N", "inchi": "InChI=1S/C42H48N4O7/c1-28-15-13-14-22-32(28)45-41(49)46(24-23-29-16-7-4-8-17-29)34(25-30-18-9-5-10-19-30)39(48)44-33(26-35(43)47)36-37(50-27-31-20-11-6-12-21-31)38-40(51-36)53-42(2,3)52-38/h4-22,33-34,36-38,40H,23-27H2,1-3H3,(H2,43,47)(H,44,48)(H,45,49)/t33-,34-,36-,37+,38-,40-/m0/s1", "smiles": "Cc1ccccc1NC(=O)N(CCc2ccccc2)[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(=O)N)[C@@H]4O[C@H]5OC(C)(C)O[C@H]5[C@@H]4OCc6ccccc6"}, {"compound_id": 3232323, "pref_name": "INDOLIZINE, 2,3-DIPHENYL-", "inchikey": "YYXUAUNEFIARAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N/c1-3-9-16(10-4-1)19-15-18-13-7-8-14-21(18)20(19)17-11-5-2-6-12-17/h1-15H", "smiles": "c1c2ccccn2c(c1c1ccccc1)c1ccccc1"}, {"compound_id": 3437469, "pref_name": "4-[4-(4-BENZYL-PIPERIDIN-1-YL)-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZINE-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "CZEGLEHCTIPHCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H25F3N8O/c32-31(33,34)25-17-23(11-10-22(25)18-35)38-28-39-29(42-14-12-21(13-15-42)16-20-6-2-1-3-7-20)41-30(40-28)43-27-24-8-4-5-9-26(24)36-19-37-27/h1-11,17,19,21H,12-16H2,(H,38,39,40,41)", "smiles": "FC(F)(F)c1cc(Nc2nc(Oc3ncnc4ccccc34)nc(n2)N5CCC(Cc6ccccc6)CC5)ccc1C#N"}, {"compound_id": 3452117, "pref_name": "1-{[1-BENZYL-5-(4-METHYLPHENYL)-1H-PYRAZOL-3-YL]-CARBONYL}-4-(4-TERT-BUTYLBENZYL)PIPERAZINE", "inchikey": "HPJZZTCOFHSRAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H36N4O/c1-24(2)28-15-11-27(12-16-28)22-34-17-19-35(20-18-34)32(37)30-21-31(29-13-9-25(3)10-14-29)36(33-30)23-26-7-5-4-6-8-26/h4-16,21,24H,17-20,22-23H2,1-3H3", "smiles": "CC(C)c1ccc(CN2CCN(CC2)C(=O)c3cc(c4ccc(C)cc4)n(Cc5ccccc5)n3)cc1"}, {"compound_id": 3230604, "pref_name": "ANTIMONY POTASSIUM TARTRATE", "inchikey": "JFVMOLRNQCNLCH-UHFFFAOYSA-L", "inchi": "InChI=1S/2C4H4O6.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;/h2*1-2H,(H,7,8)(H,9,10);;/q2*-2;2*+3/p-2", "smiles": "O.O.O.[K+].[K+].[O-]C(=O)C1O[Sb]2OC(C(O[Sb]3OC1C(=O)O3)C([O-])=O)C(=O)O2"}, {"compound_id": 3457974, "pref_name": "N-(5-(2-(5-(4-METHYLBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "LPPFNHRZLHFCSL-JLFGYZAPSA-N", "inchi": "InChI=1S/C30H25N5O4S2/c1-18-9-11-20(12-10-18)17-24-28(38)35(22-7-5-4-6-8-22)30(40-24)34-33-27(37)25-19(2)31-29(41-25)32-26(36)21-13-15-23(39-3)16-14-21/h4-17H,1-3H3,(H,33,37)(H,31,32,36)/b24-17-,34-30-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/S\\C(=C/c4ccc(C)cc4)\\C(=O)N3c5ccccc5"}, {"compound_id": 3225613, "pref_name": "MGK REPELLENT 326", "inchikey": "JHKOMVRNWGLUFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO4/c1-8(2)17-12(15)10-5-11(7-14-6-10)13(16)18-9(3)4/h5-9H,1-4H3", "smiles": "CC(C)OC(=O)c1cncc(c1)C(=O)OC(C)C"}, {"compound_id": 3250617, "pref_name": "3-THIAZOLIDINEACETIC ACID, 5-(3-ETHYL-2(3H)-BENZOTHIAZOLYLIDENE)-4-OXO-2-THIOXO-", "inchikey": "JIGTUJHXEHURKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O3S3/c1-2-15-8-5-3-4-6-9(8)21-13(15)11-12(19)16(7-10(17)18)14(20)22-11/h3-6H,2,7H2,1H3,(H,17,18)/b13-11-", "smiles": "CCn1/c(=C2/SC(=S)N(CC(=O)O)C2=O)/sc2c1cccc2"}, {"compound_id": 3443948, "pref_name": "2-(BENZYLTHIO)-5-(2-METHYLQUINOLIN-4-YL)-1,3,4-OXADIAZOLE", "inchikey": "LSMPBNBVSZLSGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3OS/c1-13-11-16(15-9-5-6-10-17(15)20-13)18-21-22-19(23-18)24-12-14-7-3-2-4-8-14/h2-11H,12H2,1H3", "smiles": "Cc1cc(c2oc(SCc3ccccc3)nn2)c4ccccc4n1"}, {"compound_id": 3202725, "pref_name": "C18 FATTY ACID METHYL ESTER SULPHONATE", "inchikey": "BHKFTUNLYQZQLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(22)26-2)27(23,24)25/h20H,3-19H2,1-2H3,(H,23,24,25)", "smiles": "O=C(OC)C(S(=O)(O)=O)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3220758, "pref_name": "CALICHEAMICINE", "inchikey": "XXTHLYVEMKYYDA-LUOLGWHRSA-N", "inchi": "InChI=1S/C54H74IN3O21S2/c1-11-56-28-21-72-33(19-31(28)67-6)76-44-39(62)37(23(3)74-51(44)78-48-26-14-12-13-15-27(26)53(66)20-30(60)47(57-52(65)71-10)54(48)32(53)16-17-80-54)58-79-34-18-29(59)46(25(5)73-34)81-49(64)35-22(2)36(55)42(45(70-9)41(35)68-7)77-50-40(63)43(69-8)38(61)24(4)75-50/h12-16,23-25,28-29,31,33-34,37-40,43-44,46-48,50-51,56,58-59,61-63,66H,11,17-21H2,1-10H3,(H,57,65)/t23-,24+,25-,28+,29+,31+,33+,34+,37-,38+,39+,40-,43-,44-,46-,47+,48+,50+,51+,53-,54-/m1/s1", "smiles": "CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3c4ccccc4[C@@]5(CC(=O)[C@@H]([C@]36C5=CCS6)NC(=O)OC)O)C)NO[C@H]7C[C@@H]([C@@H]([C@H](O7)C)SC(=O)c8c(c(c(c(c8OC)OC)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)OC)O)I)C)O)O"}, {"compound_id": 3430190, "pref_name": "2-(2-(4-(CYANOMETHYL)PHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "JVEACDPUUDOHHF-YYDJUVGSSA-N", "inchi": "InChI=1S/C22H22N4OS/c1-3-16-4-8-18(9-5-16)24-21(27)14-20-15-28-22(26(20)2)25-19-10-6-17(7-11-19)12-13-23/h4-11,15H,3,12,14H2,1-2H3,(H,24,27)/b25-22+", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N\\c3ccc(CC#N)cc3)\\N2C)cc1"}, {"compound_id": 3232004, "pref_name": "SUCCINYLSULFATHIAZOLE", "inchikey": "SKVLYVHULOWXTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)", "smiles": "OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1"}, {"compound_id": 3219912, "pref_name": "HEXADECYLDIMETHYL(3-SULPHONATOPROPYL)AMMONIUM", "inchikey": "TUBRCQBRKJXJEA-UHFFFAOYSA-N", "inchi": "InChI=1/C21H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(2,3)20-18-21-26(23,24)25/h4-21H2,1-3H3", "smiles": "O=S(=O)([O-])CCC[N+](C)(C)CCCCCCCCCCCCCCCC"}, {"compound_id": 3459908, "pref_name": "2'-AMINO-1-(6-BROMOHEXYL)-2,5'-DIOXO-5'H-SPIRO[INDOLINE-3,4'-PYRANO[3,2-C]CHROMENE]-3'-CARBONITRILE", "inchikey": "OKUNAIUDXRKWQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22BrN3O4/c27-13-7-1-2-8-14-30-19-11-5-4-10-17(19)26(25(30)32)18(15-28)23(29)34-22-16-9-3-6-12-20(16)33-24(31)21(22)26/h3-6,9-12H,1-2,7-8,13-14,29H2", "smiles": "NC1=C(C#N)C2(C(=O)N(CCCCCCBr)c3ccccc23)C4=C(O1)c5ccccc5OC4=O"}, {"compound_id": 3434414, "pref_name": "CARABRYL LAURATE", "inchikey": "ATDFLKOYVBKJPK-WSPHRUDLSA-N", "inchi": "InChI=1S/C27H44O4/c1-5-6-7-8-9-10-11-12-13-14-25(28)30-19(2)15-16-22-23-17-21-20(3)26(29)31-24(21)18-27(22,23)4/h19,21-24H,3,5-18H2,1-2,4H3/t19?,21-,22?,23+,24-,27-/m1/s1", "smiles": "CCCCCCCCCCCC(=O)OC(C)CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C"}, {"compound_id": 3200753, "pref_name": "(3-CHLORO-2-HYDROXYPROPYL)(2-HYDROXYETHYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "WSEBKJRVPMLGFV-UHFFFAOYSA-M", "inchi": "InChI=1/C7H17ClNO2.ClH/c1-9(2,3-4-10)6-7(11)5-8;/h7,10-11H,3-6H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].ClCC(O)C[N+](C)(C)CCO"}, {"compound_id": 3431697, "pref_name": "3-(1H-PYRAZOL-4-YL)-6-(PYRIDIN-4-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "HLBXXMCQDOXZFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N6/c1-3-15-4-2-10(1)12-9-20-13(11-5-18-19-6-11)7-17-14(20)8-16-12/h1-9H,(H,18,19)", "smiles": "c1cc(ccn1)c2cn3c(cnc3cn2)c4cn[nH]c4"}, {"compound_id": 3430474, "pref_name": "PARA-METHOXY CINNAMALDEHYDE", "inchikey": "AXCXHFKZHDEKTP-NSCUHMNNSA-N", "inchi": "InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+", "smiles": "COc1ccc(\\C=C\\C=O)cc1"}, {"compound_id": 3253366, "pref_name": "NAPHTHALENE, OCTADECYL-", "inchikey": "DKTSRTYLZGWAIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-23-20-24-27-22-18-19-25-28(26)27/h18-20,22-25H,2-17,21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCC1=C2C=CC=CC2=CC=C1"}, {"compound_id": 3244977, "pref_name": "1,3,5-TRIPROPOXYBENZENE", "inchikey": "RKFICKITOKOWEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O3/c1-4-7-16-13-10-14(17-8-5-2)12-15(11-13)18-9-6-3/h10-12H,4-9H2,1-3H3", "smiles": "CCCOc1cc(OCCC)cc(OCCC)c1"}, {"compound_id": 3197455, "pref_name": "3-FLUOROPHENYL ISOTHIOCYANATE", "inchikey": "HDBACITVPQEAGG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H", "smiles": "FC1=CC=CC(N=C=S)=C1"}, {"compound_id": 3202325, "pref_name": "LAURYL PROPIONATE", "inchikey": "FVGJPCFYGPKBKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h3-14H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)CC"}, {"compound_id": 3445178, "pref_name": "6-(3-(4-(PYRIDIN-2-YL)PIPERAZIN-1-YL)PROPYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "HFDKINMMDQQBGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4O2S2/c23-17-15-16(26-13-12-25-15)18(24)22(17)7-3-6-20-8-10-21(11-9-20)14-4-1-2-5-19-14/h1-2,4-5H,3,6-13H2", "smiles": "O=C1N(CCCN2CCN(CC2)c3ccccn3)C(=O)C4=C1SCCS4"}, {"compound_id": 3209966, "pref_name": "4-CYANOPHENYL N-(4-CYANOPHENYL)BENZENECARBOXIMIDATE", "inchikey": "CHRNVUWHCUFYJB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H13N3O/c22-14-16-6-10-19(11-7-16)24-21(18-4-2-1-3-5-18)25-20-12-8-17(15-23)9-13-20/h1-13H", "smiles": "N#CC1=CC=C(N=C(OC2=CC=C(C#N)C=C2)C=3C=CC=CC3)C=C1"}, {"compound_id": 3255721, "pref_name": "DODECYLDIMETHYL(A-METHYLPHENACYL)AMMONIUM BROMIDE", "inchikey": "BWLHHTQHGKWCGX-UHFFFAOYSA-M", "inchi": "InChI=1/C23H40NO.BrH/c1-5-6-7-8-9-10-11-12-13-17-20-24(3,4)21(2)23(25)22-18-15-14-16-19-22;/h14-16,18-19,21H,5-13,17,20H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(C=1C=CC=CC1)C(C)[N+](C)(C)CCCCCCCCCCCC"}, {"compound_id": 3459247, "pref_name": "4-(2-BENZYLIDENEHYDRAZINYL)-7-(4-METHOXYPHENYL)-5-PHENYL-7,7A-DIHYDRO-4AH-PYRROLO[2,3-D]PYRIMIDINE", "inchikey": "SYMMBWABVLHZPK-MUFRIFMGSA-N", "inchi": "InChI=1S/C26H23N5O/c1-32-22-14-12-21(13-15-22)31-17-23(20-10-6-3-7-11-20)24-25(27-18-28-26(24)31)30-29-16-19-8-4-2-5-9-19/h2-18,24,26H,1H3,(H,27,28,30)/b29-16+", "smiles": "COc1ccc(cc1)N2C=C(C3C2N=CN=C3N\\N=C\\c4ccccc4)c5ccccc5"}, {"compound_id": 3446119, "pref_name": "4-(7-OXO-3,4,6-TRIPHENYL-6,7-DIHYDRO-PYRAZOLO[3,4-D]PYRIDAZIN-2-YL)-BENZOIC ACID", "inchikey": "MFQSSISUFCNPAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N4O3/c29-23-21-19(20(25-26-23)15-7-3-1-4-8-15)22(16-9-5-2-6-10-16)28(27-21)18-13-11-17(12-14-18)24(30)31/h1-14H,(H,26,29)(H,30,31)", "smiles": "OC(=O)c1ccc(cc1)n2nc3C(=O)NN=C(c4ccccc4)c3c2c5ccccc5"}, {"compound_id": 2127903, "pref_name": "PRELADENANT", "inchikey": "DTYWJKSSUANMHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)", "smiles": "COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1"}, {"compound_id": 2128379, "pref_name": "TAZEMETOSTAT", "inchikey": "NSQSAUGJQHDYNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)", "smiles": "CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1"}, {"compound_id": 3261983, "pref_name": "CLOZAPINE N-GLUCURONIDE", "inchikey": "SJZOZBLWKIWHFH-UHFFFAOYSA-O", "inchi": "InChI=1S/C24H27ClN4O6/c1-29(23-20(32)18(30)19(31)21(35-23)24(33)34)10-8-28(9-11-29)22-14-4-2-3-5-15(14)26-16-7-6-13(25)12-17(16)27-22/h2-7,12,18-21,23,30-32H,8-11H2,1H3,(H-,26,27,33,34)/p+1", "smiles": "C[N+]1(CCN(CC1)C1=Nc2cc(ccc2Nc2ccccc12)Cl)C1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3447924, "pref_name": "N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1-METHYL-3-PROPYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZDLPLLKHSVVXGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N3O3/c1-5-7-18-15-19(24(4)23-18)21(25)22-11-13-27-20-9-8-17(14-16(20)3)10-12-26-6-2/h8-9,14-15H,5-7,10-13H2,1-4H3,(H,22,25)", "smiles": "CCCc1cc(C(=O)NCCOc2ccc(CCOCC)cc2C)n(C)n1"}, {"compound_id": 3235065, "pref_name": "2-BROMO-4-CHLOROANILINE", "inchikey": "SYTBIFURTZACKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrClN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2", "smiles": "Nc1ccc(Cl)cc1Br"}, {"compound_id": 3229880, "pref_name": "(1A,2A,3\u00df,6\u00df)-1,2,3,6-TETRAHYDROMETHYL-3,6-METHANOPHTHALIC ANHYDRIDE", "inchikey": "LTVUCOSIZFEASK-JTGULSINSA-N", "inchi": "InChI=1S/C10H10O3/c1-10-6-3-2-5(4-6)7(10)8(11)13-9(10)12/h2-3,5-7H,4H2,1H3/t5-,6+,7-,10-/m1/s1", "smiles": "C[C@@]12[C@@H]3C[C@@H](C=C3)[C@@H]1C(=O)OC2=O"}, {"compound_id": 3217797, "pref_name": "2,3,4,13-TETRAHYDRO-1H-BENZ[G]INDOLE[2,3-A]QUINOLIZIN-6-IUM NITRATE", "inchikey": "LBDSOKSTUHJUPV-UHFFFAOYSA-O", "inchi": "InChI=1/C19H16N2.H3NO3/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1;2-1(3)4/h3-4,7-12H,1-2,5-6H2;2-4H/p+1", "smiles": "ON(O)O.C=1C=CC2=C(C1)NC3=C2C=C[N+]=4C=C5C(=CC34)CCCC5"}, {"compound_id": 3232341, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONOPROPYL ESTER", "inchikey": "AYAUWVRAUCDBFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O4/c1-2-5-11-7(10)4-3-6(8)9/h3-4H,2,5H2,1H3,(H,8,9)/b4-3-", "smiles": "CCCOC(=O)/C=CC(=O)O"}, {"compound_id": 2125679, "pref_name": "ACENOCOUMAROL", "inchikey": "VABCILAOYCMVPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3", "smiles": "CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O"}, {"compound_id": 3254765, "pref_name": "1-(2,3-DICHLOROPHENYL)PIPERAZINE", "inchikey": "UDQMXYJSNNCRAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Cl2N2/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14/h1-3,13H,4-7H2", "smiles": "Clc1cccc(N2CC[NH2+]CC2)c1Cl"}, {"compound_id": 3428314, "pref_name": "2-BENZYL-4-(METHYLSULFONYL)NAPHTHALEN-1-OL ", "inchikey": "ZMBJHNNUHMZVFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O3S/c1-22(20,21)17-12-14(11-13-7-3-2-4-8-13)18(19)16-10-6-5-9-15(16)17/h2-10,12,19H,11H2,1H3", "smiles": "CS(=O)(=O)c1cc(Cc2ccccc2)c(O)c3ccccc13"}, {"compound_id": 2127339, "pref_name": "METHAMPHETAMINE", "inchikey": "MYWUZJCMWCOHBA-VIFPVBQESA-N", "inchi": "InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1", "smiles": "CN[C@@H](C)Cc1ccccc1"}, {"compound_id": 3431355, "pref_name": "(2,2-DIPHENYL-1,3-DIOXOLAN-4-YL)-N,N,N-TRIMETHYLMETHANAMINIUM IODIDE ", "inchikey": "WTMWKFHJJKIULW-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H24NO2.HI/c1-20(2,3)14-18-15-21-19(22-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,18H,14-15H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].C[N+](C)(C)CC1COC(O1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3448100, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-3-(2-FLUOROETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "BGAMVHVQGAGJSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23ClFN3O/c1-18(2,3)13-7-5-12(6-8-13)11-21-17(24)16-15(19)14(9-10-20)22-23(16)4/h5-8H,9-11H2,1-4H3,(H,21,24)", "smiles": "Cn1nc(CCF)c(Cl)c1C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3251878, "pref_name": "2-(2-ETHOXYPHENYL)-1-(2-(2-ETHOXYPHENYL)-4,5-DIPHENYL-2H-IMIDAZOL-2-YL)-4,5-DIPHENYL-1H-IMIDAZOLE", "inchikey": "YROIEOIEMOCPOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H38N4O2/c1-3-51-39-31-19-17-29-37(39)45-47-43(35-25-13-7-14-26-35)44(36-27-15-8-16-28-36)50(45)46(38-30-18-20-32-40(38)52-4-2)48-41(33-21-9-5-10-22-33)42(49-46)34-23-11-6-12-24-34/h5-32H,3-4H2,1-2H3", "smiles": "CCOc1ccccc1c1nc(c(n1C1(N=C(C(=N1)c1ccccc1)c1ccccc1)c1c(OCC)cccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3257771, "pref_name": "1,1'-(ETHYLENEDIIMINO)DIPROPAN-2-OL", "inchikey": "NXNQLKPBPWLUSX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H20N2O2/c1-7(11)5-9-3-4-10-6-8(2)12/h7-12H,3-6H2,1-2H3", "smiles": "OC(C)CNCCNCC(O)C"}, {"compound_id": 3455752, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[3-CHLORO-4-(3,3-DICHLORO-2-PROPENYLOXY)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "STZYLLVSFYEBKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl3IN2O3S/c1-22(2,12-32-3)28-21(30)19-14(5-4-6-16(19)26)20(29)27-13-7-8-17(15(23)11-13)31-10-9-18(24)25/h4-9,11H,10,12H2,1-3H3,(H,27,29)(H,28,30)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)c(Cl)c2"}, {"compound_id": 3435207, "pref_name": "(1-(3-CHLOROPYRIDIN-2-YL)-5-(2-METHYL-6-(PROPYLCARBAMOYL)PHENYLCARBAMOYL)-1H-PYRAZOL-3-YL)METHYL ACETATE", "inchikey": "QHUPYLIGGSIQRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24ClN5O4/c1-4-10-26-22(31)17-8-5-7-14(2)20(17)27-23(32)19-12-16(13-33-15(3)30)28-29(19)21-18(24)9-6-11-25-21/h5-9,11-12H,4,10,13H2,1-3H3,(H,26,31)(H,27,32)", "smiles": "CCCNC(=O)c1cccc(C)c1NC(=O)c2cc(COC(=O)C)nn2c3ncccc3Cl"}, {"compound_id": 3237764, "pref_name": "METHYL 2-MERCAPTOPROPIONATE", "inchikey": "SNWKNPMDQONHKK-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8O2S/c1-3(7)4(5)6-2/h3,7H,1-2H3", "smiles": "O=C(OC)C(S)C"}, {"compound_id": 3444791, "pref_name": "N-ACETYL-T(3)-ISOPROPYL-R(2),C(6)-DI-2'-FURANYLPIPERIDIN-4-ONE", "inchikey": "KYSUPDNTNMUYPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO4/c1-11(2)17-14(21)10-13(15-6-4-8-22-15)19(12(3)20)18(17)16-7-5-9-23-16/h4-9,11,13,17-18H,10H2,1-3H3", "smiles": "CC(C)C1C(N(C(CC1=O)c2occc2)C(=O)C)c3occc3"}, {"compound_id": 3222892, "pref_name": "9,10-ANTHRACENEDIONE, 1,4,5-TRIAMINO-8-(METHYLAMINO)-", "inchikey": "RUAYBNOWTIGMLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2/c1-19-9-5-4-8(18)12-13(9)15(21)11-7(17)3-2-6(16)10(11)14(12)20/h2-5,19H,16-18H2,1H3", "smiles": "CNc1ccc(N)c2c1C(=O)c1c(c(N)ccc1N)C2=O"}, {"compound_id": 2323640, "pref_name": "ZIRESOVIR", "inchikey": "GAAICKUTDBZCMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)", "smiles": "Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)COC3)c2c1"}, {"compound_id": 3457683, "pref_name": "6-(6-NITRO-2H-BENZO[E][1,3]OXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "JHVNFBMSSXACDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16N2O5/c26-20-12-22(15-5-2-1-3-6-15)30-21-10-9-17(11-18(20)21)24-13-16-7-4-8-19(25(27)28)23(16)29-14-24/h1-12H,13-14H2", "smiles": "[O-][N+](=O)c1cccc2CN(COc12)c3ccc4OC(=CC(=O)c4c3)c5ccccc5"}, {"compound_id": 3256150, "pref_name": "2-AMINO-N,N-DIMETHYLTOLUENE-4-SULPHONAMIDE", "inchikey": "PNFOLOVDVLPCBX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2O2S/c1-7-4-5-8(6-9(7)10)14(12,13)11(2)3/h4-6H,10H2,1-3H3", "smiles": "O=S(=O)(C1=CC=C(C(N)=C1)C)N(C)C"}, {"compound_id": 2123503, "pref_name": "CLOPIDOGREL BISULFATE", "inchikey": "FDEODCTUSIWGLK-RSAXXLAASA-N", "inchi": "InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1", "smiles": "COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O"}, {"compound_id": 3430389, "pref_name": "PROTOPINE", "inchikey": "ZAALQOFZFANFTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO5/c1-21-3-2-12-5-17-20(26-11-23-17)8-15(12)16(22)4-13-6-18-19(25-10-24-18)7-14(13)9-21/h5-8H,2-4,9-11H2,1H3", "smiles": "CN1CCc2cc3OCOc3cc2C(=O)Cc4cc5OCOc5cc4C1"}, {"compound_id": 3260943, "pref_name": "ETIDIN", "inchikey": "LJXTYJXBORAIHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1)C(=O)OCC)C"}, {"compound_id": 3250027, "pref_name": "NANTRADOL", "inchikey": "FFVXQGMUHIJQAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H35NO4/c1-17(8-7-11-20-9-5-4-6-10-20)31-22-15-25-27(26(16-22)32-19(3)29)24-14-21(30)12-13-23(24)18(2)28-25/h4-6,9-10,15-18,21,23-24,28,30H,7-8,11-14H2,1-3H3", "smiles": "CC(CCCc1ccccc1)Oc2cc3NC(C)C4CCC(O)CC4c3c(OC(C)=O)c2"}, {"compound_id": 3451825, "pref_name": "1-(2-ETHOXYPHENYL)-4-[(2E)-3-(1-PHENYL-3-(PYRIDIN-4-YL)-1HPYRAZOL-4-YL)PROP-2-ENOYL]PIPERAZINE", "inchikey": "IHELMEKJOUNVBN-OUKQBFOZSA-N", "inchi": "InChI=1S/C29H29N5O2/c1-2-36-27-11-7-6-10-26(27)32-18-20-33(21-19-32)28(35)13-12-24-22-34(25-8-4-3-5-9-25)31-29(24)23-14-16-30-17-15-23/h3-17,22H,2,18-21H2,1H3/b13-12+", "smiles": "CCOc1ccccc1N2CCN(CC2)C(=O)\\C=C\\c3cn(nc3c4ccncc4)c5ccccc5"}, {"compound_id": 3198798, "pref_name": "L-XYLO-HEX-2-ULOSONIC ACID", "inchikey": "VBUYCZFBVCCYFD-NUNKFHFFSA-N", "inchi": "InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m0/s1", "smiles": "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O"}, {"compound_id": 3260342, "pref_name": "ACETAMIDE, N-(3,4-DIMETHYLPHENYL)- (9CI)", "inchikey": "UAOIEEWQVAXCFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-7-4-5-10(6-8(7)2)11-9(3)12/h4-6H,1-3H3,(H,11,12)", "smiles": "CC(=O)Nc1ccc(C)c(C)c1"}, {"compound_id": 3444557, "pref_name": "2-[(2,6-DICHLOROBENZYL)THIO]-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE", "inchikey": "RQGYDDISYMUNSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2N3O3S2/c14-8-2-1-3-9(15)7(8)6-22-13-17-16-12(23-13)10-4-5-11(21-10)18(19)20/h1-5H,6H2", "smiles": "[O-][N+](=O)c1oc(cc1)c2nnc(SCc3c(Cl)cccc3Cl)s2"}, {"compound_id": 3440104, "pref_name": "3-(2-METHOXYPHENETHYL)-4-(3-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "KFQVHBWBIGIFBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3/c1-23-15-8-5-7-14(12-15)21-17(19-20-18(21)22)11-10-13-6-3-4-9-16(13)24-2/h3-9,12H,10-11H2,1-2H3,(H,20,22)", "smiles": "COc1cccc(c1)N2C(=O)NN=C2CCc3ccccc3OC"}, {"compound_id": 3444915, "pref_name": "2-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL ACETATE", "inchikey": "KPLUVBAAESESHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2O2/c1-11(16)17-13-6-4-3-5-12(13)15-9-7-14(2)8-10-15/h12-13H,3-10H2,1-2H3", "smiles": "CN1CCN(CC1)C2CCCCC2OC(=O)C"}, {"compound_id": 3205489, "pref_name": "2-BUTYLCYCLOPENTANONE", "inchikey": "ZAQYRXDJFINJJE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-2-3-5-8-6-4-7-9(8)10/h8H,2-7H2,1H3", "smiles": "O=C1CCCC1CCCC"}, {"compound_id": 3249384, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, CYCLOHEXYL 2-METHYLPROPYL ESTER", "inchikey": "CNKATKALHSIDQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O4/c1-11(2)10-17-13(15)8-9-14(16)18-12-6-4-3-5-7-12/h8-9,11-12H,3-7,10H2,1-2H3/b9-8-", "smiles": "CC(C)COC(=O)/C=CC(=O)OC1CCCCC1"}, {"compound_id": 2126758, "pref_name": "FLUZOPARIB", "inchikey": "XJGXCBHXFWBOTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)", "smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1"}, {"compound_id": 3213706, "pref_name": "TRYPROSTATIN B", "inchikey": "GLWYBXPXOSKQAW-OALUTQOASA-N", "inchi": "InChI=1S/C21H25N3O2/c1-13(2)9-10-17-15(14-6-3-4-7-16(14)22-17)12-18-21(26)24-11-5-8-19(24)20(25)23-18/h3-4,6-7,9,18-19,22H,5,8,10-12H2,1-2H3,(H,23,25)/t18-,19-/m0/s1", "smiles": "CC(=CCC1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C"}, {"compound_id": 3445080, "pref_name": "CYCLOPENTYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "HDHXSXWCXYDHCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25ClN2O4S/c1-13-19(23(28)30-3)21(18-12-32-22(27-18)15-8-10-16(25)11-9-15)20(14(2)26-13)24(29)31-17-6-4-5-7-17/h8-12,17,21,26H,4-7H2,1-3H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC4CCCC4)C"}, {"compound_id": 3211627, "pref_name": "DIHYDROCURCUMIN", "inchikey": "DAYJNOVOURUJSU-YEMCPHRMSA-N", "inchi": "InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-13,23-25H,4,8H2,1-2H3/b7-3+,17-13-", "smiles": "COc1cc(/C=C/C(=O)/C=C(/CCc2ccc(c(c2)OC)O)O)ccc1O"}, {"compound_id": 3434889, "pref_name": "(2E)-N-(2-DECENOYL)PYRROLIDINE", "inchikey": "ZVNTUMRMHPATSG-DHZHZOJOSA-N", "inchi": "InChI=1S/C14H25NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h8,11H,2-7,9-10,12-13H2,1H3/b11-8+", "smiles": "CCCCCCC\\C=C\\C(=O)N1CCCC1"}, {"compound_id": 3203889, "pref_name": "DECITROPINE", "inchikey": "GQAWDMWLORTZKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-11,18-20,23H,12-15H2,1H3", "smiles": "CN1C2CCC1CC(C2)OC3c4ccccc4C=Cc5ccccc35"}, {"compound_id": 3198796, "pref_name": "(Z)-6,10-DIMETHYLUNDECA-5,9-DIEN-2-YL ACETATE.", "inchikey": "BXGLLMNDXKACMT-RAXLEYEMSA-N", "inchi": "InChI=1S/C15H26O2/c1-12(2)8-6-9-13(3)10-7-11-14(4)17-15(5)16/h8,10,14H,6-7,9,11H2,1-5H3/b13-10-", "smiles": "CC(CCC=C(C)/CCC=C(C)C)OC(C)=O"}, {"compound_id": 3218207, "pref_name": "OCTACHLORO-29H,31H-PHTHALOCYANINATO(2-)-N29,N30,N31,N32]COPPER", "inchikey": "FETQBTFPQCRZSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H8Cl8N8.Cu/c33-9-1-13-21(17(37)5-9)29-43-25(13)41-26-14-2-10(34)6-18(38)22(14)31(44-26)48-32-24-16(4-12(36)8-20(24)40)28(46-32)42-27-15-3-11(35)7-19(39)23(15)30(45-27)47-29;/h1-8H;/q-2;+2", "smiles": "[Cu++].ClC1=CC2=C3[N-]C(N=C4/N=C(/N=C5N=C([N-]C6=NC(=N/3)C3=C6C(Cl)=CC(Cl)=C3)C3=C5C=C(Cl)C=C3Cl)C3=C4C(Cl)=CC(Cl)=C3)=C2C(Cl)=C1"}, {"compound_id": 3440722, "pref_name": "2-METHYL-(1ALPHA,6ALPHA,2BETA,5BETA)-12-OXATRICYCLO-[4.4.1.12,5]-DODEC-3-EN-11-ONE", "inchikey": "HKISZZKQTZESIV-WDCWCFNPSA-N", "inchi": "InChI=1S/C12H16O2/c1-12-7-6-10(14-12)8-4-2-3-5-9(12)11(8)13/h6-10H,2-5H2,1H3/t8-,9+,10+,12+/m1/s1", "smiles": "C[C@]12O[C@@H](C=C1)[C@H]3CCCC[C@H]2C3=O"}, {"compound_id": 3213736, "pref_name": "2-[2-(2-METHOXYETHOXY)ETHOXY]ETHANOL", "inchikey": "JLGLQAWTXXGVEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3", "smiles": "COCCOCCOCCO"}, {"compound_id": 3225459, "pref_name": "THIOSULFURIC ACID (H2S2O3), SS,SS-1,6-HEXANEDIYL ESTER, SODIUM SALT (1:2)", "inchikey": "QXYKBSYRGILOTK-UHFFFAOYSA-L", "inchi": "InChI=1S/C6H14O6S4.2Na/c7-15(8,9)13-5-3-1-2-4-6-14-16(10,11)12;;/h1-6H2,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)SCCCCCCSS([O-])(=O)=O"}, {"compound_id": 3212479, "pref_name": "PHOSPHINE OXIDE", "inchikey": "AUONHKJOIZSQGR-UHFFFAOYSA-N", "inchi": "InChI=1S/HOP/c1-2/h2H", "smiles": "O=P"}, {"compound_id": 3201503, "pref_name": "CIS-5,6,7,8-TETRAHYDRONAPHTHALENE-1,6,7-TRIOL", "inchikey": "AUKZSCHMOAPNEN-VHSXEESVSA-N", "inchi": "InChI=1S/C10H12O3/c11-8-3-1-2-6-4-9(12)10(13)5-7(6)8/h1-3,9-13H,4-5H2/t9-,10+/m0/s1", "smiles": "OC1Cc2c(CC1O)c(O)ccc2"}, {"compound_id": 3438120, "pref_name": "(S)-5-(1-(4-CHLOROBENZAMIDO)-ETHYL)-1,3,4-OXADIAZOLE-2(3H)-THIONE", "inchikey": "RGFVOPDRJKMJJX-LURJTMIESA-N", "inchi": "InChI=1S/C11H10ClN3O2S/c1-6(10-14-15-11(18)17-10)13-9(16)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,16)(H,15,18)/t6-/m0/s1", "smiles": "C[C@H](NC(=O)c1ccc(Cl)cc1)C2=NNC(=S)O2"}, {"compound_id": 2320833, "pref_name": "SILICATE", "inchikey": "IJKVHSBPTUYDLN-UHFFFAOYSA-N", "inchi": "InChI=1S/H2O3Si/c1-4(2)3/h1-2H", "smiles": "O=[Si](O)O"}, {"compound_id": 3260369, "pref_name": "ALLYL 2-PYRIDYL ETHER", "inchikey": "LVLLWFVQZIHMFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-2-7-10-8-5-3-4-6-9-8/h2-6H,1,7H2", "smiles": "C=CCOc1ncccc1"}, {"compound_id": 3445400, "pref_name": "ETHYL 1-(3-(4-((4-CHLOROPHENYLCARBAMOTHIOYLIMINO)METHYL)PHENOXY)-2-HYDROXYPROPYL)-6-METHYL-4-(2-NITROPHENYL)-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "ILXNNUYOHQCYAD-MHDJOFBISA-N", "inchi": "InChI=1S/C31H30ClN5O6S2/c1-3-42-29(39)27-19(2)36(31(45)35-28(27)25-6-4-5-7-26(25)37(40)41)17-23(38)18-43-24-14-8-20(9-15-24)16-33-30(44)34-22-12-10-21(32)11-13-22/h4-16,23,28,38H,3,17-18H2,1-2H3,(H,34,44)(H,35,45)/b33-16+", "smiles": "CCOC(=O)C1=C(C)N(CC(O)COc2ccc(\\C=N\\C(=S)Nc3ccc(Cl)cc3)cc2)C(=S)NC1c4ccccc4[N+](=O)[O-]"}, {"compound_id": 3194250, "pref_name": "LITHIUM 12-HYDROXYSTEARATE", "inchikey": "FPLIHVCWSXLMPX-UHFFFAOYSA-M", "inchi": "InChI=1/C18H36O3.Li/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+1/p-1", "smiles": "[Li+].CCCCCCC(O)CCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3453385, "pref_name": "1-(4-(HEXYLOXY)PHENYL)-1H-IMIDAZOLE", "inchikey": "BEKSTGUPICQJON-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O/c1-2-3-4-5-12-18-15-8-6-14(7-9-15)17-11-10-16-13-17/h6-11,13H,2-5,12H2,1H3", "smiles": "CCCCCCOc1ccc(cc1)n2ccnc2"}, {"compound_id": 3457832, "pref_name": "3-(2,5-DIMETHOXYSTYRYL)-5-(METHYLTHIO)-4-P-TOLYL-4H-1,2,4-TRIAZOLE", "inchikey": "HVGLXJIYKCVMCC-KPKJPENVSA-N", "inchi": "InChI=1S/C20H21N3O2S/c1-14-5-8-16(9-6-14)23-19(21-22-20(23)26-4)12-7-15-13-17(24-2)10-11-18(15)25-3/h5-13H,1-4H3/b12-7+", "smiles": "COc1ccc(OC)c(\\C=C\\c2nnc(SC)n2c3ccc(C)cc3)c1"}, {"compound_id": 3435470, "pref_name": "ETHYL 2-(6-FLUORO-7-(5-METHYL-1,3-DIOXOISOINDOLIN-2-YL)-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)ACETATE", "inchikey": "LQIFMIOSFNAFND-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17FN2O6/c1-3-29-19(26)9-23-16-7-14(22)15(8-17(16)30-10-18(23)25)24-20(27)12-5-4-11(2)6-13(12)21(24)28/h4-8H,3,9-10H2,1-2H3", "smiles": "CCOC(=O)CN1C(=O)COc2cc(N3C(=O)c4ccc(C)cc4C3=O)c(F)cc12"}, {"compound_id": 3449111, "pref_name": "4-(ACETATE)ACETOPHENONE", "inchikey": "SMIOEQSLJNNKQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-6H,1-2H3", "smiles": "CC(=O)Oc1ccc(cc1)C(=O)C"}, {"compound_id": 3249922, "pref_name": "ALLYL THIOCYANATE", "inchikey": "IFVYHJRLWCUVBB-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2", "smiles": "N#CSCC=C"}, {"compound_id": 3254907, "pref_name": "N-(2-BENZOYL-4-CHLOROPHENYL)-2-BROMOACETAMIDE", "inchikey": "VYYHFSBVBDFTML-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11BrClNO2/c16-9-14(19)18-13-7-6-11(17)8-12(13)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)", "smiles": "Clc1ccc(NC(=O)CBr)c(c1)C(=O)c1ccccc1"}, {"compound_id": 3446224, "pref_name": "3-(4-METHOXYBENZOFURAN-5-YL)-1-(3-NITROPHENYL)-5-PHENYL-1H-PYRAZOLE", "inchikey": "QMNRRISLUURICJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17N3O4/c1-30-24-19(10-11-23-20(24)12-13-31-23)21-15-22(16-6-3-2-4-7-16)26(25-21)17-8-5-9-18(14-17)27(28)29/h2-15H,1H3", "smiles": "COc1c(ccc2occc12)c3cc(c4ccccc4)n(n3)c5cccc(c5)[N+](=O)[O-]"}, {"compound_id": 3213618, "pref_name": "2-HYDROXYIBUPROFEN", "inchikey": "UJHKVYPPCJBOSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)", "smiles": "CC(C(O)=O)c1ccc(CC(C)(C)O)cc1"}, {"compound_id": 3230348, "pref_name": "SULFIDE, BIS(3-TRIETHOXYSILYLPROPYL)", "inchikey": "ZRKGYQLXOAHRRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H42O6SSi2/c1-7-19-26(20-8-2,21-9-3)17-13-15-25-16-14-18-27(22-10-4,23-11-5)24-12-6/h7-18H2,1-6H3", "smiles": "CCO[Si](CCCSCCC[Si](OCC)(OCC)OCC)(OCC)OCC"}, {"compound_id": 3259729, "pref_name": "3-ANILINO-2-(3,4,5,-TRIMETHOXYBENZYL)ACRYLONITRILE", "inchikey": "LMGNGGBSQVPQCO-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20N2O3/c1-22-17-10-14(11-18(23-2)19(17)24-3)9-15(12-20)13-21-16-7-5-4-6-8-16/h4-8,10-11,13,21H,9H2,1-3H3", "smiles": "N#CC(=CNC=1C=CC=CC1)CC2=CC(OC)=C(OC)C(OC)=C2"}, {"compound_id": 3249466, "pref_name": "(2R,3R)-3-((R)-1-(TERT-BUTYLDIMETHYLSILOXY)ETHYL)-4-OXOAZETIDIN-2-YL ACETATE", "inchikey": "GWHDKFODLYVMQG-UBHAPETDSA-N", "smiles": "CC(O[C@H]([C@H]1[C@H](O[Si](C)(C(C)(C)C)C)C)N[C@]1=O)=O"}, {"compound_id": 3202530, "pref_name": "2-NONENOIC ACID, PENTYL ESTER", "inchikey": "NVQPESODGNGEPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-3-5-7-8-9-10-12-14(15)16-13-11-6-4-2/h10,12H,3-9,11,13H2,1-2H3/b12-10+", "smiles": "CCCCCC/C=C/C(=O)OCCCCC"}, {"compound_id": 3255631, "pref_name": "O-PHENYLENEDIARSONIC ACID", "inchikey": "FBDWZBKCZCVCNV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8As2O6/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14/h1-4H,(H2,9,10,11)(H2,12,13,14)", "smiles": "O[As](=O)(O)c1ccccc1[As](=O)(O)O"}, {"compound_id": 3249640, "pref_name": "3-BUTEN-1-OL, 3-METHYL-, 1-ACETATE", "inchikey": "OCUAPVNNQFAQSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h1,4-5H2,2-3H3", "smiles": "CC(=C)CCOC(C)=O"}, {"compound_id": 3210491, "pref_name": "1-PHENYL-3-(2,2,2-TRICHLORO-1-HYDROXYETHYL)UREA", "inchikey": "VEEYNMFORWXFOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9Cl3N2O2/c10-9(11,12)7(15)14-8(16)13-6-4-2-1-3-5-6/h1-5,7,15H,(H2,13,14,16)", "smiles": "O=C(NC=1C=CC=CC1)NC(O)C(Cl)(Cl)Cl"}, {"compound_id": 3460533, "pref_name": "N-(4-CHLOROPHENYL)-2-[(2-OXO-3-PHENYL-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "OYZNKIRJSXHHAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16ClN5O2S/c25-16-10-12-17(13-11-16)26-20(31)14-33-24-27-19-9-5-4-8-18(19)22-28-23(32)21(29-30(22)24)15-6-2-1-3-7-15/h1-13H,14H2,(H,26,31)", "smiles": "Clc1ccc(NC(=O)CSC2=Nc3ccccc3C4=NC(=O)C(=NN24)c5ccccc5)cc1"}, {"compound_id": 3452310, "pref_name": "2-(2-((2,5-DIMETHOXYBENZYLIDENE)HYDRAZONO)-3-P-TOLYL-2,3-DIHYDROTHIAZOL-4-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "VIWYCKIFZYCSGP-WTKIWQQCSA-N", "inchi": "InChI=1S/C25H21N3O4S/c1-16-4-6-18(7-5-16)28-22(21-13-19(29)8-10-23(21)30)15-33-25(28)27-26-14-17-12-20(31-2)9-11-24(17)32-3/h4-15H,1-3H3/b26-14+,27-25-", "smiles": "COc1ccc(OC)c(\\C=N\\N=C\\2/SC=C(N2c3ccc(C)cc3)C4=CC(=O)C=CC4=O)c1"}, {"compound_id": 3242310, "pref_name": "4-MORPHOLINOPIPERIDINE-4-CARBOXAMIDE", "inchikey": "OEDOITYEASREQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N3O2/c11-9(14)10(1-3-12-4-2-10)13-5-7-15-8-6-13/h12H,1-8H2,(H2,11,14)", "smiles": "NC(=O)C1(CCNCC1)N1CCOCC1"}, {"compound_id": 3255013, "pref_name": "4-AMINO-2-NITROPHENOL", "inchikey": "WHODQVWERNSQEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2", "smiles": "Nc1ccc(O)c(c1)[N+]([O-])=O"}, {"compound_id": 3216602, "pref_name": "N-[[(4-HYDROXY-6-METHOXYPYRIMIDIN-2-YL)AMINO]CARBONYL]-1-METHYL-4-(2-METHYL-2H-TETRAZOL-5-YL)-1H-PYRAZOLE-5-SULFONAMIDE", "inchikey": "ASDHMVNMFHDGND-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N10O5S/c1-21-10(6(5-13-21)9-17-20-22(2)18-9)28(25,26)19-12(24)16-11-14-7(23)4-8(15-11)27-3/h4-5H,1-3H3,(H3,14,15,16,19,23,24)", "smiles": "Cn1nc(nn1)c2cnn(C)c2S(=O)(=O)NC(=O)Nc3nc(O)cc(OC)n3"}, {"compound_id": 3256159, "pref_name": "3-BROMOPIPERIDIN-2-ONE", "inchikey": "CJFHQJDFNSXAOC-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8BrNO/c6-4-2-1-3-7-5(4)8/h4H,1-3H2,(H,7,8)", "smiles": "O=C1NCCCC1Br"}, {"compound_id": 3234710, "pref_name": "ETHYL 2-(ETHYLAMINO)BENZOATE", "inchikey": "VKRBJLSSQUIOHL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO2/c1-3-12-10-8-6-5-7-9(10)11(13)14-4-2/h5-8,12H,3-4H2,1-2H3", "smiles": "O=C(OCC)C=1C=CC=CC1NCC"}, {"compound_id": 3224681, "pref_name": "2,4-DECADIENOYL-COENZYME A", "inchikey": "FASAKYLWSRDQOH-IMVFQKDNSA-N", "inchi": "InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1", "smiles": "CCCCCC=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23"}, {"compound_id": 3458374, "pref_name": "4-[3,6-DIPHENYL-4-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "YNDYENQWJQEEDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17F3N4O2S/c26-25(27,28)20-15-21(16-7-3-1-4-8-16)30-24-22(20)23(17-9-5-2-6-10-17)31-32(24)18-11-13-19(14-12-18)35(29,33)34/h1-15H,(H2,29,33,34)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccccc3)c4c(cc(nc24)c5ccccc5)C(F)(F)F"}, {"compound_id": 3443935, "pref_name": "3-(2-(DIISOPROPYLAMINO)ETHOXY)PHENOL", "inchikey": "HBUGDZYIUFMRNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23NO2/c1-11(2)15(12(3)4)8-9-17-14-7-5-6-13(16)10-14/h5-7,10-12,16H,8-9H2,1-4H3", "smiles": "CC(C)N(CCOc1cccc(O)c1)C(C)C"}, {"compound_id": 3437297, "pref_name": "3-[3-(5-BROMOTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]-2-CHLORO-7-METHYLQUINOLINE", "inchikey": "VSMLMRMJLPHJQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrClN3S/c1-9-2-3-10-7-11(17(19)20-12(10)6-9)13-8-14(22-21-13)15-4-5-16(18)23-15/h2-7,13,21H,8H2,1H3", "smiles": "Cc1ccc2cc(C3CC(=NN3)c4ccc(Br)s4)c(Cl)nc2c1"}, {"compound_id": 3455363, "pref_name": "2,6-DIFLUORO-N-(4-(1,1,2,2-TETRAFLUOROETHYLTHIO)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "KHDFIAQCSUVUBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10F6N2O2S/c17-10-2-1-3-11(18)12(10)13(25)24-15(26)23-8-4-6-9(7-5-8)27-16(21,22)14(19)20/h1-7,14H,(H2,23,24,25,26)", "smiles": "FC(F)C(F)(F)Sc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3249092, "pref_name": "ISOSTEARIC ACID", "inchikey": "IZUAKSAWRVFBPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h17H,3-16H2,1-2H3,(H,19,20)", "smiles": "CCCCCCCCCCCCCCCC(C)C(O)=O"}, {"compound_id": 3445572, "pref_name": "4-(2-CHLOROBENZYL)MORPHOLINE", "inchikey": "OPXOMKDSNYMMTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO/c12-11-4-2-1-3-10(11)9-13-5-7-14-8-6-13/h1-4H,5-9H2", "smiles": "Clc1ccccc1CN2CCOCC2"}, {"compound_id": 3206020, "pref_name": "3-(5-OXO-3-ISOXAZOLINE-2-YLMETHYL)-L-ALANINE", "inchikey": "NBBBAGCVWNMFPG-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H10N2O4/c8-5(7(11)12)1-3-9-4-2-6(10)13-9/h2,4-5H,1,3,8H2,(H,11,12)/t5-/m0/s1", "smiles": "C1=CN(OC1=O)CC[C@@H](C(=O)O)N"}, {"compound_id": 3237819, "pref_name": "FUROMAZINE", "inchikey": "PRGQOVDEZVJQJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2", "smiles": "OC1(CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1)C5CCOC5=O"}, {"compound_id": 2318955, "pref_name": "NRX195183", "inchikey": "PNAWUIKCVQSLFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30)", "smiles": "CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl"}, {"compound_id": 3455660, "pref_name": "5-(2,6-DIFLUOROPHENYL)-2-(4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "MCGOEVNQKRJAHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7F5N2O2S/c16-10-2-1-3-11(17)12(10)13-21-14(23)22(25-13)8-4-6-9(7-5-8)24-15(18,19)20/h1-7H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3230136, "pref_name": "ETHYL CAFFEATE", "inchikey": "WDKYDMULARNCIS-GQCTYLIASA-N", "inchi": "InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+", "smiles": "CCOC(=O)/C=C/c1ccc(O)c(O)c1"}, {"compound_id": 3427770, "pref_name": "(S)-3-(4-(2-(9H-CARBAZOL-9-YL)ETHOXY)PHENYL)-2-ETHOXYPROPANOIC ACID ", "inchikey": "WUZIMDSVRIBNNI-DEOSSOPVSA-N", "inchi": "InChI=1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c4ccccc24)cc1)C(=O)O"}, {"compound_id": 3255389, "pref_name": "[1,1'-BIPHENYL]-4-CARBOXYLIC ACID, 4'-PENTYL-, 4-PENTYLPHENYL ESTER", "inchikey": "HYRFINJDWFLMME-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34O2/c1-3-5-7-9-23-11-15-25(16-12-23)26-17-19-27(20-18-26)29(30)31-28-21-13-24(14-22-28)10-8-6-4-2/h11-22H,3-10H2,1-2H3", "smiles": "CCCCCc1ccc(OC(=O)c2ccc(cc2)c2ccc(CCCCC)cc2)cc1"}, {"compound_id": 3442280, "pref_name": "3-(5-(ALLYLOXY)-4-CHLORO-2-FLUOROPHENYL)-5,7-DIMETHYL-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(7H)-ONE", "inchikey": "WDHXQQYVMZJJTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClFN5O2/c1-4-5-24-12-7-11(10(17)6-9(12)16)22-15(23)13-8(2)19-21(3)14(13)18-20-22/h4,6-7H,1,5H2,2-3H3", "smiles": "Cc1nn(C)c2N=NN(C(=O)c12)c3cc(OCC=C)c(Cl)cc3F"}, {"compound_id": 3253998, "pref_name": "7-TETRADECENAL, (7Z)-", "inchikey": "AVHNDAZRNRAYTP-FPLPWBNLSA-N", "inchi": "InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h7-8,14H,2-6,9-13H2,1H3/b8-7-", "smiles": "CCCCCC/C=CCCCCCC=O"}, {"compound_id": 3243874, "pref_name": "2,3-BENZOFLUORENE", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2", "smiles": "C1c2ccccc2-c2cc3ccccc3cc12"}, {"compound_id": 3196865, "pref_name": "2,4-DIMETHYLCYCLOHEXAN-1-OL", "inchikey": "CKPQAKDCQGMTSO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-6-3-4-8(9)7(2)5-6/h6-9H,3-5H2,1-2H3", "smiles": "OC1CCC(C)CC1C"}, {"compound_id": 3449336, "pref_name": "NONYL 4-HYDROXY-3-METHOXYBENZOATE", "inchikey": "OHGULFRZOCONAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-12-21-17(19)14-10-11-15(18)16(13-14)20-2/h10-11,13,18H,3-9,12H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)c1ccc(O)c(OC)c1"}, {"compound_id": 3457978, "pref_name": "N-(5-(2-(5-(2-CHLOROBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "CGKUZGCLGRLNTI-POXWXXNJSA-N", "inchi": "InChI=1S/C29H22ClN5O4S2/c1-17-24(41-28(31-17)32-25(36)18-12-14-21(39-2)15-13-18)26(37)33-34-29-35(20-9-4-3-5-10-20)27(38)23(40-29)16-19-8-6-7-11-22(19)30/h3-16H,1-2H3,(H,33,37)(H,31,32,36)/b23-16-,34-29-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/S\\C(=C/c4ccccc4Cl)\\C(=O)N3c5ccccc5"}, {"compound_id": 3258703, "pref_name": "XANTHONE", "inchikey": "JNELGWHKGNBSMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H", "smiles": "O=c1c2ccccc2oc2c1cccc2"}, {"compound_id": 3214708, "pref_name": "MAITANSINE", "inchikey": "WKPWGQKGSOKKOO-RSFHAFMBSA-N", "inchi": "InChI=1/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)", "smiles": "O=C1OC2CC(O)(N1)C(OC)C=CC=C(C)CC3=CC(OC)=C(Cl)C(=C3)N(C(=O)CC(OC(=O)C(N(C(=O)C)C)C)C4(OC4C2C)C)C"}, {"compound_id": 3454863, "pref_name": "N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-3,5-DIMETHYLANILINE", "inchikey": "QABXDDDNXYRCPL-HTXNQAPBSA-N", "inchi": "InChI=1S/C17H16ClN3S/c1-11-8-12(2)10-15(9-11)19-17-20-16(21(3)22-17)13-4-6-14(18)7-5-13/h4-10H,1-3H3/b19-17+", "smiles": "CN1S\\C(=N\\c2cc(C)cc(C)c2)\\N=C1c3ccc(Cl)cc3"}, {"compound_id": 2125520, "pref_name": "TRICLABENDAZOLE", "inchikey": "NQPDXQQQCQDHHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)", "smiles": "CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1"}, {"compound_id": 3441122, "pref_name": "(S)-2-(4-FLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-3-TRIMETHYLSILYLPROPAN-2-OL", "inchikey": "YABFPHSQTSFWQB-AWEZNQCLSA-N", "inchi": "InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3/t14-/m0/s1", "smiles": "C[Si](C)(C)C[C@@](O)(Cn1cncn1)c2ccc(F)cc2"}, {"compound_id": 3432832, "pref_name": "SID522917 ", "inchikey": "BPUGGJBTONTZGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O/c1-8-7-9(2)17(16-8)13-14-11-6-4-3-5-10(11)12(18)15-13/h3-7H,1-2H3,(H,14,15,18)", "smiles": "Cc1cc(C)n(n1)C2=Nc3ccccc3C(=O)N2"}, {"compound_id": 3229058, "pref_name": "TRIS[2-BROMO-1-(CHLOROMETHYL)ETHYL] PHOSPHATE", "inchikey": "PJNLXXROLSYGPE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15Br3Cl3O4P/c10-1-7(4-13)17-20(16,18-8(2-11)5-14)19-9(3-12)6-15/h7-9H,1-6H2", "smiles": "O=P(OC(CCl)CBr)(OC(CCl)CBr)OC(CCl)CBr"}, {"compound_id": 3230421, "pref_name": "SOFALCONE", "inchikey": "GFWRVVCDTLRWPK-KPKJPENVSA-N", "inchi": "InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+", "smiles": "CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1"}, {"compound_id": 3436925, "pref_name": "6,6-DICYCLOHEPTYL-3-METHOXY-3-(3,4,5-TRIMETHOXYPHENYL)-3,6-DIHYDRO-2H-PYRAN", "inchikey": "ZLSUUEFGXDDSIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H44O5/c1-30-25-19-24(20-26(31-2)27(25)32-3)28(33-4)17-18-29(34-21-28,22-13-9-5-6-10-14-22)23-15-11-7-8-12-16-23/h17-20,22-23H,5-16,21H2,1-4H3", "smiles": "COc1cc(cc(OC)c1OC)C2(COC(C=C2)(C3CCCCCC3)C4CCCCCC4)OC"}, {"compound_id": 3253912, "pref_name": "1,3-DIFLUOROPROPAN-2-OL", "inchikey": "PVDLUGWWIOGCNH-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6F2O/c4-1-3(6)2-5/h3,6H,1-2H2", "smiles": "FCC(O)CF"}, {"compound_id": 3426899, "pref_name": "REL-SQUAMOCIN-G", "inchikey": "MBABCNBNDNGODA-LUVUIASKSA-N", "inchi": "InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1", "smiles": "CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O"}, {"compound_id": 3197766, "pref_name": "2-HYDROXY-5-METHYLISOPHTHALALDEHYDE", "inchikey": "ZBOUXALQDLLARY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3", "smiles": "Cc1cc(C=O)c(O)c(C=O)c1"}, {"compound_id": 3239182, "pref_name": "4-ACETYLPYRIDINE", "inchikey": "WMQUKDQWMMOHSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3", "smiles": "CC(=O)c1ccncc1"}, {"compound_id": 2124574, "pref_name": "MEGESTROL ACETATE", "inchikey": "RQZAXGRLVPAYTJ-GQFGMJRRSA-N", "inchi": "InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1", "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3434759, "pref_name": "CINMETHYLIN", "inchikey": "QMTNOLKHSWIQBE-GVYDCBATSA-N", "inchi": "InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17?,18-/m1/s1", "smiles": "CC(C)[C@]12CCC(C)(O1)[C@@H](C2)OCc3ccccc3C"}, {"compound_id": 3254543, "pref_name": "BUTANE-1-SULPHONYL CHLORIDE", "inchikey": "WEDIIKBPDQQQJU-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9ClO2S/c1-2-3-4-8(5,6)7/h2-4H2,1H3", "smiles": "O=S(=O)(Cl)CCCC"}, {"compound_id": 3216121, "pref_name": "CHOLEST-4-EN-3-ONE, OXIME", "inchikey": "PMGIVFJXJUYKBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,21-25H,6-16H2,1-5H3", "smiles": "CC(C)CCCC(C)C1CCC2C3CCC4=CC(/CCC4(C)C3CCC12C)=N/O"}, {"compound_id": 3241325, "pref_name": "FLUTIAZIN", "inchikey": "WXIGSVFQTLVMQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8F3NO2S/c15-14(16,17)7-4-5-10-9(6-7)18-12-8(13(19)20)2-1-3-11(12)21-10/h1-6,18H,(H,19,20)", "smiles": "OC(=O)c1cccc2Sc3ccc(cc3Nc12)C(F)(F)F"}, {"compound_id": 3436041, "pref_name": "(Z)-2-(5-BROMO-2-OXOINDOLIN-3-YLIDENE)-N-(4-CHLOROPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "FAXJGKVYUUNPPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrClN4OS/c16-8-1-6-12-11(7-8)13(14(22)19-12)20-21-15(23)18-10-4-2-9(17)3-5-10/h1-7H,(H2,18,21,23)(H,19,20,22)", "smiles": "Clc1ccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccc(Br)cc23)cc1"}, {"compound_id": 2126952, "pref_name": "IBANDRONIC ACID", "inchikey": "MPBVHIBUJCELCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)", "smiles": "CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O"}, {"compound_id": 3443779, "pref_name": "4-METHYL-1-PENTANOL", "inchikey": "PCWGTDULNUVNBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3", "smiles": "CC(C)CCCO"}, {"compound_id": 3239060, "pref_name": "3-BROMO-4-METHOXYBENZONITRILE", "inchikey": "QHWZMDRKTYTPEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3", "smiles": "COc1ccc(cc1Br)C#N"}, {"compound_id": 3436950, "pref_name": "ETHYL 1-(4-TERT-BUTYLPHENYL)-5-PHENYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "FCKIRKLDUUTSQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O2/c1-5-26-21(25)19-15-23-24(20(19)16-9-7-6-8-10-16)18-13-11-17(12-14-18)22(2,3)4/h6-15H,5H2,1-4H3", "smiles": "CCOC(=O)c1cnn(c2ccc(cc2)C(C)(C)C)c1c3ccccc3"}, {"compound_id": 2126781, "pref_name": "FOSTAMATINIB", "inchikey": "GKDRMWXFWHEQQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)", "smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC"}, {"compound_id": 3432820, "pref_name": "SID506830 ", "inchikey": "QHSSBHINFGXAPX-WOJGMQOQSA-N", "inchi": "InChI=1S/C16H17N3O3/c1-11(14-5-4-13(21-2)10-15(14)22-3)18-19-16(20)12-6-8-17-9-7-12/h4-10H,1-3H3,(H,19,20)/b18-11+", "smiles": "COc1ccc(\\C(=N\\NC(=O)c2ccncc2)\\C)c(OC)c1"}, {"compound_id": 3250624, "pref_name": "4-HYDROXY-2,5-DIMETHYL-3(2H)FURANONE", "inchikey": "INAXVXBDKKUCGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3", "smiles": "CC1OC(=C(O)C1=O)C"}, {"compound_id": 3203604, "pref_name": "DINITRAMINE", "inchikey": "OFDYMSKSGFSLLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3", "smiles": "CCN(CC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O"}, {"compound_id": 3448643, "pref_name": "3-ETHOXY(PHENYL)THIOPHOSPHORYLAMIDO-2-(2',3',4'-TRI-O-ACETYL-BETA-D-XYLOPYRANOSYL-1'-IMINO)THIAZOLIDINE-4-ONE", "inchikey": "RWLXGXIBSBMYMQ-UYIUDEFXSA-N", "inchi": "InChI=1S/C22H28N3O9PS2/c1-5-31-35(36,16-9-7-6-8-10-16)24-25-18(29)12-37-22(25)23-21-20(34-15(4)28)19(33-14(3)27)17(11-30-21)32-13(2)26/h6-10,17,19-21H,5,11-12H2,1-4H3,(H,24,36)/b23-22+/t17-,19+,20-,21-,35?/m1/s1", "smiles": "CCOP(=S)(NN1C(=O)CS/C/1=N/[C@@H]2OC[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)c3ccccc3"}, {"compound_id": 3440061, "pref_name": "2-(4-ETHOXYPHENYLAMINO)-N'-(4-NITROBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "GAZIMXCAWIFXBZ-YBFXNURJSA-N", "inchi": "InChI=1S/C17H18N4O4/c1-2-25-16-9-5-14(6-10-16)18-12-17(22)20-19-11-13-3-7-15(8-4-13)21(23)24/h3-11,18H,2,12H2,1H3,(H,20,22)/b19-11+", "smiles": "CCOc1ccc(NCC(=O)N\\N=C\\c2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3234970, "pref_name": "3,4,4A,5,6,7-HEXAHYDRO-3,3,5,5-TETRAMETHYLNAPHTHALENE-2(1H)-ONE", "inchikey": "MNMIFQQWGUTOBE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-13(2)7-5-6-10-8-12(15)14(3,4)9-11(10)13/h6,11H,5,7-9H2,1-4H3", "smiles": "O=C1CC2=CCCC(C)(C)C2CC1(C)C"}, {"compound_id": 3222317, "pref_name": "4-BROMO-3-NITROANISOLE", "inchikey": "KCOBIBRGPCFIGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3", "smiles": "COc1ccc(Br)c(c1)[N+](=O)[O-]"}, {"compound_id": 3207925, "pref_name": "KW 2189", "inchikey": "QRMNENFZDDYDEF-GOSISDBHSA-N", "inchi": "InChI=1S/C32H36BrN5O8/c1-16-23(31(40)45-6)25-24-18(14-33)15-38(20(24)13-21(27(25)34-16)46-32(41)37-9-7-36(2)8-10-37)30(39)19-11-17-12-22(42-3)28(43-4)29(44-5)26(17)35-19/h11-13,18,34-35H,7-10,14-15H2,1-6H3/t18-/m1/s1", "smiles": "COC(=O)c1c(C)[nH]c2c(OC(=O)N3CCN(C)CC3)cc4N(C[C@@H](CBr)c4c12)C(=O)c5[nH]c6c(c5)cc(OC)c(OC)c6OC"}, {"compound_id": 3449019, "pref_name": "1-BENZYL-3-(HYDROXY(3-HYDROXYPHENYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "MAJQSBJVSRMRNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO3/c21-16-9-4-8-15(12-16)18(22)17-10-5-11-20(19(17)23)13-14-6-2-1-3-7-14/h1-4,6-9,12,17-18,21-22H,5,10-11,13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3cccc(O)c3"}, {"compound_id": 3225677, "pref_name": "ALUMINATE(1-), HEXAETHYL-.MU.-FLUORODI-, POTASSIUM", "inchikey": "WJTQVYRWLLZLIM-UHFFFAOYSA-M", "inchi": "InChI=1S/3C2H5.Al.FH/c3*1-2;;/h3*1H2,2H3;;1H/p-1", "smiles": "[K+].CC[Al](CC)CC.CC[Al-](F)(CC)CC"}, {"compound_id": 3260899, "pref_name": "CEFCANEL", "inchikey": "VDFFPBOAOLQAJV-SUYBPPKGSA-N", "inchi": "InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)/t12-,14-,17-/m1/s1", "smiles": "Cc1nnc(s1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](c4ccccc4)O)SC2)C(=O)O"}, {"compound_id": 3455014, "pref_name": "8-(2-ETHYNYL-4,6-DIMETHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "CHRJBBRZSNVDSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-4-13-10-11(2)9-12(3)14(13)15-16(20)18-5-7-22-8-6-19(18)17(15)21/h1,9-10,15H,5-8H2,2-3H3", "smiles": "Cc1cc(C)c(C2C(=O)N3CCOCCN3C2=O)c(c1)C#C"}, {"compound_id": 3247263, "pref_name": "PHOSPHORIC ACID, IRON (2+) SALT, (2:3:X) (OCTAHYDRATE)", "inchikey": "LEAMSPPOALICQN-UHFFFAOYSA-H", "inchi": "InChI=1S/3Fe.2H3O4P.8H2O/c;;;2*1-5(2,3)4;;;;;;;;/h;;;2*(H3,1,2,3,4);8*1H2/q3*+2;;;;;;;;;;/p-6", "smiles": "O.O.O.O.O.O.O.O.[Fe++].[Fe++].[Fe++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O"}, {"compound_id": 3200552, "pref_name": "BENZOYL CHLORIDE, 4-BUTYL-", "inchikey": "OUOWCSJYDCPVDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3", "smiles": "CCCCc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3199746, "pref_name": "3-AMINO-1,2,4-BENZOTRIAZINE", "inchikey": "BHHRGAKNBXQGIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N4/c8-7-9-5-3-1-2-4-6(5)10-11-7/h1-4H,(H2,8,9,11)", "smiles": "Nc1nnc2ccccc2n1"}, {"compound_id": 3197734, "pref_name": "BIS(((2-AMINOETHYL)AMINO)METHYL)PHENOL", "inchikey": "CGMOQQQFLMKYAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N4O/c13-4-6-15-8-10-2-1-3-12(17)11(10)9-16-7-5-14/h1-3,15-17H,4-9,13-14H2", "smiles": "NCCNCC1=C(CNCCN)C(O)=CC=C1"}, {"compound_id": 3252660, "pref_name": "TRIISOPROPYL ORTHOBORATE", "inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21BO3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3", "smiles": "CC(C)OB(OC(C)C)OC(C)C"}, {"compound_id": 3220279, "pref_name": "4-METHYLPHENYLHYDRAZINE", "inchikey": "XAMBIJWZVIZZOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-6-2-4-7(9-8)5-3-6/h2-5,9H,8H2,1H3", "smiles": "[Cl-].Cc1ccc(NN)cc1.[H+]"}, {"compound_id": 3443672, "pref_name": "CIS-2-{[(ADAMANTYL(METHYL)AMINO)METHYL}-1-PHENYLCYCLOPROPYL)-METHANOL", "inchikey": "AETYSQAVZQJJIL-GNXLQELYSA-N", "inchi": "InChI=1S/C22H31NO/c1-23(21-10-16-7-17(11-21)9-18(8-16)12-21)14-20-13-22(20,15-24)19-5-3-2-4-6-19/h2-6,16-18,20,24H,7-15H2,1H3/t16?,17?,18?,20-,21?,22+/m0/s1", "smiles": "CN(C[C@@H]1C[C@@]1(CO)c2ccccc2)C34CC5CC(CC(C5)C3)C4"}, {"compound_id": 3256435, "pref_name": "ALUMINIUM HYDROXIDE OXIDE", "inchikey": "HFVAFDPGUJEFBQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H8O7S.Na/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;/h1-5,17-18H,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].OC1=C(O)C2=C(C=C1S([O-])(=O)=O)C(=O)C1=C(C=CC=C1)C2=O"}, {"compound_id": 3233305, "pref_name": "BENZENAMINE, 4-(PENTYLOXY)-", "inchikey": "QZLNSNIHXKQIIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8H,2-4,9,12H2,1H3", "smiles": "CCCCCOc1ccc(N)cc1"}, {"compound_id": 2323620, "pref_name": "RIPASUDIL HYDROCHLORIDE DIHYDRATE", "inchikey": "CMDJNMACGABCKQ-XVSRHIFFSA-N", "inchi": "InChI=1S/C15H18FN3O2S.ClH.2H2O/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14;;;/h2,4-5,9-11,17H,3,6-8H2,1H3;1H;2*1H2/t11-;;;/m0.../s1", "smiles": "C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12.Cl.O.O"}, {"compound_id": 3442735, "pref_name": "3-BENZYL-6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-1-(4-METHOXYBENZYL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "GGEKEQQMAFHMEI-ZNPVVDRKSA-N", "inchi": "InChI=1S/C33H36N2O7/c1-33(2)41-30-29(39-21-24-12-8-5-9-13-24)28(40-31(30)42-33)26-18-27(36)35(20-22-10-6-4-7-11-22)32(37)34(26)19-23-14-16-25(38-3)17-15-23/h4-17,26,28-31H,18-21H2,1-3H3/t26?,28-,29+,30-,31-/m1/s1", "smiles": "COc1ccc(CN2C(CC(=O)N(Cc3ccccc3)C2=O)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OCc6ccccc6)cc1"}, {"compound_id": 3452387, "pref_name": "2-(3-(3,4-DIMETHOXYPHENYL)-5-(5-(2,4,5-TRICHLOROPHENYL)FURAN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-4-(4-NITROPHENYL)THIAZOLE", "inchikey": "YHYYPQHJVPADKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H21Cl3N4O5S/c1-40-28-8-5-17(11-29(28)41-2)23-14-25(27-10-9-26(42-27)19-12-21(32)22(33)13-20(19)31)36(35-23)30-34-24(15-43-30)16-3-6-18(7-4-16)37(38)39/h3-13,15,25H,14H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2=NN(C(C2)c3oc(cc3)c4cc(Cl)c(Cl)cc4Cl)c5nc(cs5)c6ccc(cc6)[N+](=O)[O-]"}, {"compound_id": 3204169, "pref_name": "(3\u0392,5\u0392)-3-[(2,6-DIDEOXY-4-O-\u0392-D-GLUCOPYRANOSYL-\u0392-D-RIBO-HEXOPYRANOSYL)OXY]-5,14,19-TRIHYDROXYCARD-20(22)-ENOLIDE", "inchikey": "ZOETZSGSRHQMDI-UHFFFAOYSA-N", "inchi": "InChI=1/C35H54O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-38,40-44H,3-10,12-16H2,1-2H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6)CCC5(CO)C4CCC23C"}, {"compound_id": 3201684, "pref_name": "1,2,3,4,7,8-HEXABROMODIBENZOFURAN", "inchikey": "MAHGKVWEQHQGJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H", "smiles": "BrC1=C(Br)C=C2C(OC3=C(Br)C(Br)=C(Br)C(Br)=C23)=C1;Brc1cc2oc3c(Br)c(Br)c(Br)c(Br)c3c2cc1Br"}, {"compound_id": 3209865, "pref_name": "1,2-ETHANEDIOL MONORICINOLEATE", "inchikey": "XLMXUUQMSMKFMH-XFXZXTDPSA-N", "inchi": "InChI=1S/C20H38O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h9,12,19,21-22H,2-8,10-11,13-18H2,1H3/b12-9-/t19-/m1/s1", "smiles": "CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)OCCO"}, {"compound_id": 3259024, "pref_name": "1,3-BENZENEDICARBONYL DICHLORIDE, 5-HYDROXY-", "inchikey": "PVOFLWDXEXGWNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2O3/c9-7(12)4-1-5(8(10)13)3-6(11)2-4/h1-3,11H", "smiles": "Oc1cc(cc(c1)C(=O)Cl)C(=O)Cl"}, {"compound_id": 2129070, "pref_name": "ZIPRASIDONE", "inchikey": "MVWVFYHBGMAFLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)", "smiles": "O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1"}, {"compound_id": 3242511, "pref_name": "2-HEXADECYLICOSANOIC ACID", "inchikey": "IJBWKGHEXLOTPU-UHFFFAOYSA-N", "inchi": "InChI=1/C36H72O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35(36(37)38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,37,38)", "smiles": "O=C(O)C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3196664, "pref_name": "P-TOLUENESULPHONYL CYANIDE", "inchikey": "JONIMGVUGJVFQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)C#N"}, {"compound_id": 3437429, "pref_name": "BUTYL 2-[4-(2-METHYLPROPYL)PHENYL]PROPANOATE", "inchikey": "JMYISEMZJYEMCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-5-6-11-19-17(18)14(4)16-9-7-15(8-10-16)12-13(2)3/h7-10,13-14H,5-6,11-12H2,1-4H3", "smiles": "CCCCOC(=O)C(C)c1ccc(CC(C)C)cc1"}, {"compound_id": 3221896, "pref_name": "TRISODIUM 3-HYDROXY-4-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "GLLLQTBFKJTGJH-UHFFFAOYSA-K", "inchi": "InChI=1/C16H12N2O10S3.3Na/c19-16-14(31(26,27)28)8-9-7-12(30(23,24)25)5-6-13(9)15(16)18-17-10-1-3-11(4-2-10)29(20,21)22;;;/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C(O)=C(C=C3C=C(C=CC32)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1"}, {"compound_id": 3211705, "pref_name": "TRILOBATIN", "inchikey": "GSTCPEBQYSOEHV-QNDFHXLGSA-N", "inchi": "InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O;Oc1ccc(cc1)CCC(=O)c2c(O)cc(cc2O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O"}, {"compound_id": 3244451, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(5-CHLORO-2-METHOXYPHENYL)-3-HYDROXY-4-[(2-METHYL-5-NITROPHENYL)AZO]-", "inchikey": "KYRHIHGLWNLWTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19ClN4O5/c1-14-7-9-17(30(33)34)13-20(14)28-29-23-18-6-4-3-5-15(18)11-19(24(23)31)25(32)27-21-12-16(26)8-10-22(21)35-2/h3-13,28H,1-2H3,(H,27,32)/b29-23-", "smiles": "COc1c(NC(=O)C2=Cc3ccccc3/C(=N/Nc3c(C)ccc(c3)[N+](=O)[O-])/C2=O)cc(Cl)cc1"}, {"compound_id": 3223184, "pref_name": "2-BROMOPROPIONYL BROMIDE", "inchikey": "ILLHORFDXDLILE-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4Br2O/c1-2(4)3(5)6/h2H,1H3", "smiles": "O=C(Br)C(Br)C"}, {"compound_id": 3260229, "pref_name": "(E)-2-[2-(3-PYRIDYL)VINYL]PYRIDINE", "inchikey": "AUXDIUGCNUFQEM-VOTSOKGWSA-N", "inchi": "InChI=1/C12H10N2/c1-2-9-14-12(5-1)7-6-11-4-3-8-13-10-11/h1-10H", "smiles": "N=1C=CC=C(C1)C=CC2=NC=CC=C2"}, {"compound_id": 3225442, "pref_name": "3-BROMOOCTAN-2-ONE", "inchikey": "RXVLGSOXBONDHK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15BrO/c1-3-4-5-6-8(9)7(2)10/h8H,3-6H2,1-2H3", "smiles": "O=C(C)C(Br)CCCCC"}, {"compound_id": 3212992, "pref_name": "LILOPRISTONE", "inchikey": "RCOWGILQXUPXEW-VHAGINSVSA-N", "inchi": "InChI=1S/C29H37NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h4-6,8-9,14,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/b14-4-/t24?,25-,26?,28?,29+/m1/s1", "smiles": "CN(C)c1ccc(cc1)[C@H]2CC3(C)C(CC[C@@]3(O)C=C/CO)C4CCC5=CC(=O)CCC5=C24"}, {"compound_id": 3260886, "pref_name": "10,15-DIHYDRO-5H-TRIBENZO(A,F,K)TRIINDENE", "inchikey": "YGPLLMPPZRUGTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18/c1-4-10-19-16(7-1)13-22-25(19)23-14-17-8-3-6-12-21(17)27(23)24-15-18-9-2-5-11-20(18)26(22)24/h1-12H,13-15H2", "smiles": "C1c2c(cccc2)c2c1c1c(Cc3c1cccc3)c1c2Cc2c1cccc2"}, {"compound_id": 3238425, "pref_name": "2-HYDROXYNAPHTHALENE-1,4-DISULPHONIC ACID", "inchikey": "BCIGEHNLIIQCBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O7S2/c11-8-5-9(18(12,13)14)6-3-1-2-4-7(6)10(8)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)", "smiles": "Oc1c(c2c(cccc2)c(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3456538, "pref_name": "ETHYL 5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1-ETHYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "WLPVHJLCPMJRQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N6O7S/c1-5-21-12(9(8-16-21)13(22)28-6-2)29(24,25)20-15(23)19-14-17-10(26-3)7-11(18-14)27-4/h7-8H,5-6H2,1-4H3,(H2,17,18,19,20,23)", "smiles": "CCOC(=O)c1cnn(CC)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3210003, "pref_name": "13-ETHYL-3-METHOXYGONA-1,3,5(10),8-TETRAEN-17\u00df-OL", "inchikey": "VOVSXUVLXBTVLM-UFYCRDLUSA-N", "inchi": "InChI=1/C20H26O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,7,12,18-19,21H,3-4,6,8-11H2,1-2H3", "smiles": "OC1CCC2C3=C(C=4C=CC(OC)=CC4CC3)CCC12CC"}, {"compound_id": 3433378, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL 3,3-DIMETHYLBUTANOATE", "inchikey": "BXWNPSYTOIXXGL-YQJACNOOSA-N", "inchi": "InChI=1S/C40H60O9/c1-10-23(2)35-26(5)16-17-39(49-35)20-30-19-29(48-39)15-14-25(4)34(47-32(41)21-38(7,8)9)24(3)12-11-13-28-22-45-36-33(42)27(6)18-31(37(43)46-30)40(28,36)44/h11-14,18,23-24,26,29-31,33-36,42,44H,10,15-17,19-22H2,1-9H3/b12-11+,25-14+,28-13+/t23?,24-,26-,29+,30-,31-,33+,34-,35+,36+,39+,40+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)CC(C)(C)C)[C@@H](C)\\C=C\\C=C\\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2"}, {"compound_id": 3232772, "pref_name": "1,1-DIETHOXY-3,5,5-TRIMETHYLHEXANE", "inchikey": "SXOLJHFGARCGQT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28O2/c1-7-14-12(15-8-2)9-11(3)10-13(4,5)6/h11-12H,7-10H2,1-6H3", "smiles": "O(CC)C(OCC)CC(C)CC(C)(C)C"}, {"compound_id": 3460850, "pref_name": "(Z)-3-BROMO-4-(3-(4-BROMOPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)BUT-3-EN-2-ONE", "inchikey": "YKAHYZHUKNAKLS-WQRHYEAKSA-N", "inchi": "InChI=1S/C19H14Br2N2O/c1-13(24)18(21)11-15-12-23(17-5-3-2-4-6-17)22-19(15)14-7-9-16(20)10-8-14/h2-12H,1H3/b18-11-", "smiles": "CC(=O)\\C(=C\\c1cn(nc1c2ccc(Br)cc2)c3ccccc3)\\Br"}, {"compound_id": 3454547, "pref_name": "6-(2-CHLORO-6-FLUORO-4-(TRIFLUOROMETHYL)PHENOXY)-1H-BENZO[D][1,2,3]TRIAZOLE", "inchikey": "SOGDIHKXJIGUII-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6ClF4N3O/c14-8-3-6(13(16,17)18)4-9(15)12(8)22-7-1-2-10-11(5-7)20-21-19-10/h1-5H,(H,19,20,21)", "smiles": "Fc1cc(cc(Cl)c1Oc2ccc3nn[nH]c3c2)C(F)(F)F"}, {"compound_id": 3441532, "pref_name": "6-(2-CHLOROPHENYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "SWTSRIUDHQVORQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClN4S2/c12-7-3-1-2-4-8(7)14-11-15-9-6(5-13-16-9)10(17)18-11/h1-5H,(H2,13,14,15,16)", "smiles": "Clc1ccccc1NC2=Nc3[nH]ncc3C(=S)S2"}, {"compound_id": 3196893, "pref_name": "1-NAPHTHALENOL, 2,4-DICHLORO-", "inchikey": "HVLJEMXDXOTWLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H", "smiles": "Oc1c2ccccc2c(Cl)cc1Cl"}, {"compound_id": 3252575, "pref_name": "2-BUTENE-1,4-DIAMINE, N-(3-AMINOPROPYL)-", "inchikey": "WLSWOWSGPRTMKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1+", "smiles": "NCCCNC/C=C/CN"}, {"compound_id": 3242927, "pref_name": "P-(ETHOXYMETHYL)ANISOLE", "inchikey": "MAJJDGWXCUOAJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-12-8-9-4-6-10(11-2)7-5-9/h4-7H,3,8H2,1-2H3", "smiles": "CCOCc1ccc(OC)cc1"}, {"compound_id": 3243196, "pref_name": "2,3-EPOXY-2-METHYLPROPIONONITRILE", "inchikey": "LVEMNYRWPAJPPV-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5NO/c1-4(2-5)3-6-4/h3H2,1H3", "smiles": "N#CC1(OC1)C"}, {"compound_id": 3226269, "pref_name": "ISOMETHADONE", "inchikey": "IFKPLJWIEQBPGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3", "smiles": "[Br-].CCC(=O)C(C(C)C[NH+](C)C)(c1ccccc1)c2ccccc2"}, {"compound_id": 3242020, "pref_name": "POLYMER MAINLY COMPOSED OF SUCCINIC ACID / 1,4-CYCLOHEXANEDIMETHANOL", "inchikey": "LAPFJMQNWAIFKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2.C4H6O4/c9-5-7-1-2-8(6-10)4-3-7;5-3(6)1-2-4(7)8/h7-10H,1-6H2;1-2H2,(H,5,6)(H,7,8)", "smiles": "OC(=O)CCC(O)=O.OCC1CCC(CO)CC1"}, {"compound_id": 3432095, "pref_name": "N-BENZYL-2-(1,3-DIOXOISOINDOLIN-2-YL)PROPANAMIDE ", "inchikey": "ZDGVCTVQAAUHMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3/c1-12(16(21)19-11-13-7-3-2-4-8-13)20-17(22)14-9-5-6-10-15(14)18(20)23/h2-10,12H,11H2,1H3,(H,19,21)", "smiles": "CC(N1C(=O)c2ccccc2C1=O)C(=O)NCc3ccccc3"}, {"compound_id": 3247062, "pref_name": "(17\u00df)-HYDROXYANDROSTA-4,6-DIEN-3-ONE", "inchikey": "UMDCOKNNLDEKJB-DYKIIFRCSA-N", "inchi": "InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3", "smiles": "O=C1C=C2C=CC3C(CCC4(C)C(O)CCC34)C2(C)CC1"}, {"compound_id": 2320114, "pref_name": "MK-0557", "inchikey": "RMYZIRFUCOMQRH-CAJLXGCNSA-N", "inchi": "InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/t14-,22-", "smiles": "O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21"}, {"compound_id": 3214792, "pref_name": "PHENOL, 4,4'-(1-METHYLETHYLIDENE)BIS[2,6-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "QHPKIUDQDCWRKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H48O2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)31(13,14)20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3", "smiles": "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3203884, "pref_name": "2-HYDROXY-4-METHYL-1,3-OXAZOL-5(4H)-ONE", "inchikey": "DTETYCNJKAUROO-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5NO3/c1-2-3(6)8-4(7)5-2/h2H,1H3,(H,5,7)", "smiles": "CC1NC(=O)OC1=O"}, {"compound_id": 3231381, "pref_name": "CHLORODIMETHYL(METHYLPHENYL)SILANE", "inchikey": "VIJZFXJTHHFAIO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13ClSi/c1-8-6-4-5-7-9(8)11(2,3)10/h4-7H,1-3H3", "smiles": "Cl[Si](C=1C=CC=CC1C)(C)C"}, {"compound_id": 2319267, "pref_name": "RWJ-67657", "inchikey": "QSUSKMBNZQHHPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24FN3O/c28-24-13-11-22(12-14-24)26-27(23-15-17-29-18-16-23)31(25(30-26)10-4-5-20-32)19-6-9-21-7-2-1-3-8-21/h1-3,7-8,11-18,32H,5-6,9,19-20H2", "smiles": "OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1"}, {"compound_id": 3252270, "pref_name": "DODECAMETHYLPENTASILOXANE", "inchikey": "FBZANXDWQAVSTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H36O4Si5/c1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h1-12H3", "smiles": "O([Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)[Si](O[Si](C)(C)C)(C)C"}, {"compound_id": 3449290, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(2-FLUORO-4-OCTYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "YZUCCBGTYBMSKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26F3NO/c1-2-3-4-5-6-7-9-16-12-13-17(20(26)14-16)21-15-28-23(27-21)22-18(24)10-8-11-19(22)25/h8,10-14,21H,2-7,9,15H2,1H3", "smiles": "CCCCCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(F)c1"}, {"compound_id": 3197061, "pref_name": "N,N'-((5,13-DIHYDRO-5,13-DIOXOACEANTHRYLENO(2,1-A)ACEANTHRYLENE-6,14-DIYL)BIS(IMINO(9,10-DIHYDRO-9,10-DIOXOANTHRACENE-5,1-DIYL)))BIS(BENZAMIDE)", "inchikey": "KZTFBLPWSIOOKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C72H38N4O8/c77-65-39-21-9-7-19-37(39)57-60-42-32-34-52(74-48-28-12-24-44-54(48)68(80)46-26-14-30-50(56(46)70(44)82)76-72(84)36-17-5-2-6-18-36)64-62(42)58(38-20-8-10-22-40(38)66(64)78)59(60)41-31-33-51(63(65)61(41)57)73-47-27-11-23-43-53(47)67(79)45-25-13-29-49(55(45)69(43)81)75-71(83)35-15-3-1-4-16-35/h1-34,73-74H,(H,75,83)(H,76,84)", "smiles": "O=C(NC1=CC=CC2=C1C(=O)C1=C(C(NC3=C4C5=C(C=C3)C3=C6C7=C(C=CC(NC8=CC=CC9=C8C(=O)C8=C(C(NC(=O)C%10=CC=CC=C%10)=CC=C8)C9=O)=C7C(=O)C7=CC=CC=C67)C3=C5C3=CC=CC=C3C4=O)=CC=C1)C2=O)C1=CC=CC=C1"}, {"compound_id": 3236628, "pref_name": "BROMO-6,14-DICHLOROPYRANTHRENE-8,16-DIONE", "inchikey": "AZJLRVZBHVOEEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H11BrCl2O2/c31-21-7-3-6-13-16-9-18-22(32)10-19-24-15(12-4-1-2-5-14(12)29(19)34)8-17-23(33)11-20(30(35)26(13)21)25(16)28(17)27(18)24/h1-11H", "smiles": "Clc1c2cc3c4c(c(Br)ccc4)C(=O)c4cc(Cl)c5cc6c7ccccc7C(=O)c(c1)c6c2c5c34"}, {"compound_id": 3458463, "pref_name": "(S)-2-AMINO-N-{(S)-1-CARBAMOYL-2-[4-(1,1,3-TRIOXO-2,3-DIHYDRO-1H-1LAMBDA*6*-ISOTHIAZOL-5-YL)-PHENYL]-ETHYL}-3-PHENYL-PROPIONAMIDE", "inchikey": "WCFSRDICJNIOMV-IRXDYDNUSA-N", "inchi": "InChI=1S/C21H22N4O5S/c22-16(10-13-4-2-1-3-5-13)21(28)24-17(20(23)27)11-14-6-8-15(9-7-14)18-12-19(26)25-31(18,29)30/h1-9,12,16-17H,10-11,22H2,(H2,23,27)(H,24,28)(H,25,26)/t16-,17-/m0/s1", "smiles": "N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)C3=CC(=O)NS3(=O)=O)C(=O)N"}, {"compound_id": 3441138, "pref_name": "TERT-BUTYL 3-(2,6-DIFLUOROBENZOYL)-1-(4-(TRIFLUOROMETHYL)PHENYL)UREIDOTHIO(METHYL)CARBAMATE", "inchikey": "RDNCZFPIYYUGHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20F5N3O4S/c1-20(2,3)33-19(32)28(4)34-29(13-10-8-12(9-11-13)21(24,25)26)18(31)27-17(30)16-14(22)6-5-7-15(16)23/h5-11H,1-4H3,(H,27,30,31)", "smiles": "CN(SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(cc2)C(F)(F)F)C(=O)OC(C)(C)C"}, {"compound_id": 3248683, "pref_name": "7-(3-BROMO-2-OXOPROPYL)-3,7-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE", "inchikey": "CKGMJGVOFVQVCF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11BrN4O3/c1-13-8-7(9(17)14(2)10(13)18)15(5-12-8)4-6(16)3-11/h5H,3-4H2,1-2H3", "smiles": "O=C1C2=C(N=CN2CC(=O)CBr)N(C(=O)N1C)C"}, {"compound_id": 3215454, "pref_name": "LYCORINE", "inchikey": "XGVJWXAYKUHDOO-DANNLKNASA-N", "inchi": "InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1", "smiles": "O[C@H]1C=C2CCN3Cc4c(cc5OCOc5c4)[C@@H]([C@@H]23)[C@@H]1O"}, {"compound_id": 3436897, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3,5-DIMETHYL-4-(4''-METHOXYPHENYLAZO)PYRAZOLE", "inchikey": "YUCVCWVTDNHGAD-QURGRASLSA-N", "inchi": "InChI=1S/C18H14ClN5O2S/c1-10-16(22-21-12-4-6-13(26-2)7-5-12)17(25)24(23-10)18-20-14-8-3-11(19)9-15(14)27-18/h3-9,25H,1-2H3/b22-21+", "smiles": "COc1ccc(cc1)N=Nc2c(C)nn(c2O)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3227833, "pref_name": "2-(2-METHOXYPHENOXY)ETHYL AMINE", "inchikey": "CKJRKLKVCHMWLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-5H,6-7,10H2,1H3", "smiles": "COc1ccccc1OCCN"}, {"compound_id": 3431505, "pref_name": "(E)-3-(3,4,5-TRIMETHOXYPHENYL)-1-P-TOLYLPROP-2-EN-1-ONE ", "inchikey": "OSPIHNUGEOGEEL-JXMROGBWSA-N", "inchi": "InChI=1S/C19H20O4/c1-13-5-8-15(9-6-13)16(20)10-7-14-11-17(21-2)19(23-4)18(12-14)22-3/h5-12H,1-4H3/b10-7+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc(C)cc2)cc(OC)c1OC"}, {"compound_id": 3253100, "pref_name": "7,9-DIOXO-8-AZASPIRO[4.5]DECANE-6,10-DICARBONITRILE,MIXTURE OF (\u00c2\u00b1) AND MESO", "inchikey": "USIMPDHJLHKMKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O2/c12-5-7-9(15)14-10(16)8(6-13)11(7)3-1-2-4-11/h7-8H,1-4H2,(H,14,15,16)", "smiles": "O=C1NC(=O)C(C#N)C2(CCCC2)C1C#N"}, {"compound_id": 3452934, "pref_name": "2-(4-DIMETHYLAMINOBENZYLIDENE)-7-METHYL-3-OXO-N,5-DIPHENYL-2,3-DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "PPOVSVDUVDDZOP-MOHJPFBDSA-N", "inchi": "InChI=1S/C29H26N4O2S/c1-19-25(27(34)31-22-12-8-5-9-13-22)26(21-10-6-4-7-11-21)33-28(35)24(36-29(33)30-19)18-20-14-16-23(17-15-20)32(2)3/h4-18,26H,1-3H3,(H,31,34)/b24-18-", "smiles": "CN(C)c1ccc(\\C=C\\2/SC3=NC(=C(C(N3C2=O)c4ccccc4)C(=O)Nc5ccccc5)C)cc1"}, {"compound_id": 3252512, "pref_name": "ETHYL M-TOLUATE", "inchikey": "WSJNYOVBJSOQST-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1cccc(C)c1"}, {"compound_id": 3436998, "pref_name": "5-(3,5-DIMETHOXYPHENYL)-3-(4-MORPHOLINOPHENYL)-1-PROPANOYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "MCXASUKAIPSVDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N3O4/c1-4-24(28)27-23(18-13-20(29-2)15-21(14-18)30-3)16-22(25-27)17-5-7-19(8-6-17)26-9-11-31-12-10-26/h5-8,13-15,23H,4,9-12,16H2,1-3H3", "smiles": "CCC(=O)N1N=C(CC1c2cc(OC)cc(OC)c2)c3ccc(cc3)N4CCOCC4"}, {"compound_id": 3242789, "pref_name": "9-DECEN-1-OL", "inchikey": "QGFSQVPRCWJZQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h2,11H,1,3-10H2", "smiles": "OCCCCCCCCC=C"}, {"compound_id": 3459021, "pref_name": "1,3-DI(1H-INDOL-3-YL)-2,3-DIHYDRO-1H-NAPHTHO[1,2-E][1,3]OXAZINE", "inchikey": "BIRPDCCULMGMTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21N3O/c1-2-8-18-17(7-1)13-14-25-26(18)27(21-15-29-23-11-5-3-9-19(21)23)31-28(32-25)22-16-30-24-12-6-4-10-20(22)24/h1-16,27-31H", "smiles": "N1C(Oc2ccc3ccccc3c2C1c4c[nH]c5ccccc45)c6c[nH]c7ccccc67"}, {"compound_id": 3212834, "pref_name": "2-BUTENOIC ACID, 3-METHYLBUTYL ESTER", "inchikey": "JAVOYFHBJFLMRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-4-5-9(10)11-7-6-8(2)3/h4-5,8H,6-7H2,1-3H3", "smiles": "CC(C)CCOC(=O)C=CC"}, {"compound_id": 3246079, "pref_name": "1H-AZEPINE-1-CARBOXAMIDE, N,N'-1,6-HEXANEDIYLBIS[HEXAHYDRO-2-OXO-", "inchikey": "YOVRNJUIHVNXCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34N4O4/c25-17-11-5-3-9-15-23(17)19(27)21-13-7-1-2-8-14-22-20(28)24-16-10-4-6-12-18(24)26/h1-16H2,(H,21,27)(H,22,28)", "smiles": "O=C(NCCCCCCNC(=O)N1CCCCCC1=O)N1CCCCCC1=O"}, {"compound_id": 3440668, "pref_name": "5-(4-(4-(2-CHLORO-1,1,2-TRIFLUOROETHOXY)PHENYL)-3-METHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "NBQXQVVQXUJELM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15Cl2F4N3OS/c1-11-14(12-6-8-13(9-7-12)32-22(27,28)21(24)26)10-33-18(11)20-29-19(30-31(20)2)17-15(23)4-3-5-16(17)25/h3-10,21H,1-2H3", "smiles": "Cc1c(csc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(OC(F)(F)C(F)Cl)cc4"}, {"compound_id": 3448322, "pref_name": "6-BROMO-7-PROPYL-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "GLWNOWXICSXGBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrN2O2/c1-2-5-8-10(15)11-12(14(19)13(8)18)17-7-4-3-6-9(17)16-11/h3-4,6-7H,2,5H2,1H3", "smiles": "CCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3428427, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-2,5-DIOXO-3-THIOPHEN-2-YLMETHYL-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID ", "inchikey": "GZLUZVHIHGZGIG-JLPGSUDCSA-N", "inchi": "InChI=1S/C28H32N4O4S/c1-3-5-9-25-29-17-22(31(25)18-20-10-12-21(13-11-20)27(34)35)16-24-26(33)30(14-6-4-2)28(36)32(24)19-23-8-7-15-37-23/h7-8,10-13,15-17H,3-6,9,14,18-19H2,1-2H3,(H,34,35)/b24-16-", "smiles": "CCCCN1C(=O)N(Cc2cccs2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)O)\\C1=O"}, {"compound_id": 3248939, "pref_name": "BENZENE, PROPOXY-", "inchikey": "DSNYFFJTZPIKFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-2-8-10-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "smiles": "CCCOc1ccccc1"}, {"compound_id": 3248821, "pref_name": "6-ALPHA-OH DEXAMETHASONE", "inchikey": "RVBSTEHLLHXILB-GQKYHHCASA-N", "inchi": "InChI=1S/C22H29FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,11,13-14,16-17,24,26-27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@]4(C)[C@]3([C@H](C[C@]2(C)[C@]1(C(=O)CO)O)O)F)O"}, {"compound_id": 3230520, "pref_name": "SILICIC ACID, LITHIUM MAGNESIUM SODIUM SALT", "inchikey": "AINNEERUDVGOEP-UHFFFAOYSA-N", "inchi": "InChI=1S/Li.Mg.Na.O4Si/c;;;1-5(2,3)4/q+1;+2;+1;-4", "smiles": "[Li+].[Na+].[Mg++].[O-][Si]([O-])([O-])[O-]"}, {"compound_id": 3202117, "pref_name": "ZILASCORB (2 H)", "inchikey": "WOHNKRIQKIBTAY-DRBGTSAUSA-N", "inchi": "InChI=1S/C13H12O6/c14-9-10(15)12(16)19-11(9)8-6-17-13(18-8)7-4-2-1-3-5-7/h1-5,8,11-13,16H,6H2/t8-,11+,12?,13?/m0/s1", "smiles": "OC1=C(O)C(=O)[C@H](O1)[C@@H]2COC(O2)(c3ccccc3)[2H]"}, {"compound_id": 3212580, "pref_name": "AMBAZONE", "inchikey": "ANZIOUQAFBXNHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4,12H,(H2,11,16)(H4,9,10,14)", "smiles": "NC(N)=NNc1ccc(cc1)N=NC(N)=S"}, {"compound_id": 3195676, "pref_name": "1-(5-BROMO-7-ETHYL-2-BENZOFURYL)-2-CHLOROETHAN-1-ONE", "inchikey": "SYSQCQYOHVPKJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10BrClO2/c1-2-7-3-9(13)4-8-5-11(10(15)6-14)16-12(7)8/h3-5H,2,6H2,1H3", "smiles": "CCc1cc(Br)cc2c1oc(c2)C(=O)CCl"}, {"compound_id": 3451789, "pref_name": "2-(P-FLUOROPHENYLDIAZO)-N-(2-METHOXYPHENYL)-3-OXOBUTANAMIDE", "inchikey": "BGDYQJJNXCYSBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F4N3O3/c1-27-13-5-3-2-4-12(13)22-16(26)14(15(25)17(19,20)21)24-23-11-8-6-10(18)7-9-11/h2-9,14,23-24H,1H3,(H,22,26)", "smiles": "COc1ccccc1NC(=O)C(NNc2ccc(F)cc2)C(=O)C(F)(F)F"}, {"compound_id": 3437133, "pref_name": "N-(4-NITROPHENYL)-2-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)ACETAMIDE", "inchikey": "ZVFFZEBWKOOBPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N5O4S/c21-13(17-11-3-5-12(6-4-11)20(22)23)9-25-15-19-18-14(24-15)10-2-1-7-16-8-10/h1-8H,9H2,(H,17,21)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)CSc2oc(nn2)c3cccnc3)cc1"}, {"compound_id": 3252150, "pref_name": "DISODIUM 4-AMINO-3-[[4-[[4-[(2,4-DIAMINOPHENYL)AZO]PHENYL]SULPHONYL]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "ARJJUUGHVCQXMY-UHFFFAOYSA-L", "inchi": "InChI=1/C34H27N9O9S3.2Na/c35-20-6-15-27(26(36)18-20)41-38-22-7-11-24(12-8-22)53(45,46)25-13-9-23(10-14-25)40-42-32-28(54(47,48)49)16-19-17-29(55(50,51)52)33(34(44)30(19)31(32)37)43-39-21-4-2-1-3-5-21;;/h1-18,44H,35-37H2,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(N=NC5=CC=C(N)C=C5N)C=C4)C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]"}, {"compound_id": 3198424, "pref_name": "ACETIC ACID, 2-HYDROXY-2-SULFINO-, SODIUM SALT (1:2)", "inchikey": "KLSBASGQHCAVHQ-UHFFFAOYSA-L", "inchi": "InChI=1/C2H4O5S.2Na/c3-1(4)2(5)8(6)7;;/h2,5H,(H,3,4)(H,6,7);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].OC(C([O-])=O)S([O-])=O"}, {"compound_id": 3230959, "pref_name": "4,4A,5,9B-TETRAHYDROINDENO(1,2-D)-1,3-DIOXIN", "inchikey": "CZSXBBWOROMVEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-2-4-10-8(3-1)5-9-6-12-7-13-11(9)10/h1-4,9,11H,5-7H2", "smiles": "C1OCC2Cc3ccccc3C2O1"}, {"compound_id": 3249699, "pref_name": "(2R)-1-(2-METHOXYPHENYL)PROPAN-2-AMINE", "inchikey": "VBAHFEPKESUPDE-MRVPVSSYSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11)7-9-5-3-4-6-10(9)12-2/h3-6,8H,7,11H2,1-2H3/t8-/m1/s1", "smiles": "C[C@H](Cc1ccccc1OC)N"}, {"compound_id": 3250821, "pref_name": "NITROTHAL-ISOPROPYL", "inchikey": "VJAWBEFMCIINFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3", "smiles": "CC(C)OC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)OC(C)C"}, {"compound_id": 2125353, "pref_name": "TALAZOPARIB TOSYLATE", "inchikey": "QUQKKHBYEFLEHK-QNBGGDODSA-N", "inchi": "InChI=1S/C19H14F2N6O.C7H8O3S/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,15-16,24H,1H3,(H,26,28);2-5H,1H3,(H,8,9,10)/t15-,16-;/m1./s1", "smiles": "Cc1ccc(S(=O)(=O)O)cc1.Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1"}, {"compound_id": 3445915, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(2-HYDROXYNAPHTHALEN-1-YLMETHYLENE)GUANIDINE", "inchikey": "RQFQHNDLQXHOEI-SRZZPIQSSA-N", "inchi": "InChI=1S/C19H15N5O/c20-18(24-19-22-15-7-3-4-8-16(15)23-19)21-11-14-13-6-2-1-5-12(13)9-10-17(14)25/h1-11,25H,(H3,20,22,23,24)/b21-11+", "smiles": "Oc1ccc2ccccc2c1\\C=N\\C(=N)Nc3nc4ccccc4[nH]3"}, {"compound_id": 3193821, "pref_name": "1-HEXACOSANOL", "inchikey": "IRHTZOCLLONTOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCO"}, {"compound_id": 3457396, "pref_name": "(4E)-4-(4-(1,3,4-THIADIAZOL-2-YLAMINO)BENZYLIDENE)-3-METHYL-1-PHENYL-1H-PYRAZOL-5(4H)-ONE", "inchikey": "ZMGIVATVFAGLDA-GZTJUZNOSA-N", "inchi": "InChI=1S/C19H15N5OS/c1-13-17(18(25)24(23-13)16-5-3-2-4-6-16)11-14-7-9-15(10-8-14)21-19-22-20-12-26-19/h2-12H,1H3,(H,21,22)/b17-11+", "smiles": "CC1=NN(C(=O)/C/1=C/c2ccc(Nc3nncs3)cc2)c4ccccc4"}, {"compound_id": 3233828, "pref_name": "SODIUM 5-[[5-(BENZOYLAMINO)-2-[[1-(4-ETHOXY-3-SULPHOPHENYL)-3-HEPTADECYL-4,5-DIHYDRO-4-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]PHENYL]SULPHONYL]SALICYLATE", "inchikey": "CQTIVIYWHIHFHD-UHFFFAOYSA-M", "inchi": "InChI=1/C49H61N5O11S2.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-45-49(3,48(59)54(52-45)37-27-31-42(65-5-2)44(33-37)67(62,63)64)53-51-40-29-26-36(50-46(56)35-23-20-19-21-24-35)32-43(40)66(60,61)38-28-30-41(55)39(34-38)47(57)58;/h19-21,23-24,26-34,55H,4-18,22,25H2,1-3H3,(H,50,56)(H,57,58)(H,62,63,64);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C1=CC(=CC=C1O)S(=O)(=O)C2=CC(=CC=C2N=NC3(C(=O)N(N=C3CCCCCCCCCCCCCCCCC)C4=CC=C(OCC)C(=C4)S(=O)(=O)O)C)NC(=O)C=5C=CC=CC5"}, {"compound_id": 3433489, "pref_name": "(E)-ETHYL 2-CYANO-3-((DIPROPOXYPHOSPHORYL)(PHENYL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "YXWCSRIEBYZICK-HTXNQAPBSA-N", "inchi": "InChI=1S/C20H29N2O5PS/c1-5-13-26-28(24,27-14-6-2)18(16-11-9-8-10-12-16)22-19(29-4)17(15-21)20(23)25-7-3/h8-12,18,22H,5-7,13-14H2,1-4H3/b19-17+", "smiles": "CCCOP(=O)(OCCC)C(N\\C(=C(\\C#N)/C(=O)OCC)\\SC)c1ccccc1"}, {"compound_id": 3227877, "pref_name": "N,N'-HEXANE-1,6-DIYLBIS[2-ETHYLHEXANAMIDE]", "inchikey": "XZVMGPSLFYINSC-UHFFFAOYSA-N", "inchi": "InChI=1/C22H44N2O2/c1-5-9-15-19(7-3)21(25)23-17-13-11-12-14-18-24-22(26)20(8-4)16-10-6-2/h19-20H,5-18H2,1-4H3,(H,23,25)(H,24,26)", "smiles": "O=C(NCCCCCCNC(=O)C(CC)CCCC)C(CC)CCCC"}, {"compound_id": 3452020, "pref_name": "1-(4-CHLOROBUTYL)-5-NITRO-2-TRIFLUOROMETHYL-1HBENZIMIDAZOLE", "inchikey": "OEKAVIGGPBEZSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClF3N3O2/c13-5-1-2-6-18-10-4-3-8(19(20)21)7-9(10)17-11(18)12(14,15)16/h3-4,7H,1-2,5-6H2", "smiles": "[O-][N+](=O)c1ccc2c(c1)nc(n2CCCCCl)C(F)(F)F"}, {"compound_id": 3221337, "pref_name": "2-BROMO-3,7,8-TRICHLORODIBENZO-P-DIOXIN", "inchikey": "MEDUBLZGNFZMKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4BrCl3O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H", "smiles": "Clc1cc2Oc3cc(Cl)c(Br)cc3Oc2cc1Cl"}, {"compound_id": 3443953, "pref_name": "2-(ETHYLSULFONYL)-5-(2-PHENYLQUINOLIN-4-YL)-1,3,4-OXADIAZOLE", "inchikey": "VVCGBPBXIKIBBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O3S/c1-2-26(23,24)19-22-21-18(25-19)15-12-17(13-8-4-3-5-9-13)20-16-11-7-6-10-14(15)16/h3-12H,2H2,1H3", "smiles": "CCS(=O)(=O)c1oc(nn1)c2cc(nc3ccccc23)c4ccccc4"}, {"compound_id": 3218524, "pref_name": "1-METHYL BARBITURIC ACID", "inchikey": "DCGGMHIZEAHUJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)", "smiles": "CN1C(=O)CC(=O)NC1=O"}, {"compound_id": 3198051, "pref_name": "2-[[3,3'-DICHLORO-4'-[[1-[[(2,4-DIMETHYLPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]-3-OXO-N-(O-TOLYL)BUTYRAMIDE", "inchikey": "XAQOUXKUARYQQO-UHFFFAOYSA-N", "inchi": "InChI=1/C35H32Cl2N6O4/c1-19-10-13-29(21(3)16-19)39-35(47)33(23(5)45)43-41-31-15-12-25(18-27(31)37)24-11-14-30(26(36)17-24)40-42-32(22(4)44)34(46)38-28-9-7-6-8-20(28)2/h6-18,32-33H,1-5H3,(H,38,46)(H,39,47)", "smiles": "O=C(NC=1C=CC=CC1C)C(N=NC=2C=CC(=CC2Cl)C3=CC=C(N=NC(C(=O)NC4=CC=C(C=C4C)C)C(=O)C)C(Cl)=C3)C(=O)C"}, {"compound_id": 3448307, "pref_name": "2-(4-CHLOROPHENYL)-5-(3-(2,2-DICHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)-1,3,4-OXADIAZOLE", "inchikey": "JOJCXIAKLCKOAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl3N2O/c1-15(2)10(7-11(17)18)12(15)14-20-19-13(21-14)8-3-5-9(16)6-4-8/h3-7,10,12H,1-2H3", "smiles": "CC1(C)C(C=C(Cl)Cl)C1c2oc(nn2)c3ccc(Cl)cc3"}, {"compound_id": 2123882, "pref_name": "ESOMEPRAZOLE STRONTIUM", "inchikey": "NCGHIAKEJNQSMS-QLGOZJDFSA-N", "inchi": "InChI=1S/2C17H18N3O3S.4H2O.Sr/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;;/h2*5-8H,9H2,1-4H3;4*1H2;/q2*-1;;;;;+2/t2*24-;;;;;/m00...../s1", "smiles": "COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.O.O.O.O.[Sr+2]"}, {"compound_id": 2320910, "pref_name": "QUININE DIHYDROCHLORIDE", "inchikey": "NNKXWRRDHYTHFP-HZQSTTLBSA-N", "inchi": "InChI=1S/C20H24N2O2.2ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*1H/t13-,14-,19-,20+;;/m0../s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl.Cl"}, {"compound_id": 3226709, "pref_name": "N-(4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOL-3-YL)METHACRYLAMIDE", "inchikey": "MXLQAWXKAKUDHC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13N3O2/c1-9(2)13(18)14-11-8-12(17)16(15-11)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,14,15,18)", "smiles": "O=C(NC1=NN(C=2C=CC=CC2)C(=O)C1)C(=C)C"}, {"compound_id": 3214923, "pref_name": "ETHYLENE GLYCOL DIETHYL ETHER", "inchikey": "LZDKZFUFMNSQCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3", "smiles": "CCOCCOCC"}, {"compound_id": 3224309, "pref_name": "1,2,3-PROPANETRIYL TRIS(12-HYDROXYOCTADECANOATE)", "inchikey": "WCOXQTXVACYMLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C57H110O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h51-54,58-60H,4-50H2,1-3H3", "smiles": "CCCCCCC(O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(O)CCCCCC)OC(=O)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 2123156, "pref_name": "BENDROFLUMETHIAZIDE", "inchikey": "HDWIHXWEUNVBIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)", "smiles": "NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O"}, {"compound_id": 3242710, "pref_name": "OCTADECANAMIDE, N-[3-(DIMETHYLOXIDOAMINO)PROPYL]-", "inchikey": "ZHXQBNMVWBJMFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2,3)27/h4-22H2,1-3H3,(H,24,26)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]"}, {"compound_id": 3449427, "pref_name": "PROPAN-2-ONE O-3-(4-PHENOXYPHENOXY)PROPYL OXIME", "inchikey": "JUDVPZDNMMGQDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO3/c1-15(2)19-21-14-6-13-20-16-9-11-18(12-10-16)22-17-7-4-3-5-8-17/h3-5,7-12H,6,13-14H2,1-2H3", "smiles": "CC(=NOCCCOc1ccc(Oc2ccccc2)cc1)C"}, {"compound_id": 3227929, "pref_name": "(16ALPHA,17BETA)-3-(BENZYLOXY)ESTRA-1,3,5(10)-TRIENE-16,17-DIOL", "inchikey": "GDUPBUZZJUIEDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3", "smiles": "CC12CCC3C(CCc4cc(OCc5ccccc5)ccc34)C1CC(O)C2O"}, {"compound_id": 3440016, "pref_name": "2-[4-(4-NITROBENZAMIDO)PHENYL]BENZOTHIAZOLE", "inchikey": "QXDMWBWVPZJPCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13N3O3S/c24-19(13-7-11-16(12-8-13)23(25)26)21-15-9-5-14(6-10-15)20-22-17-3-1-2-4-18(17)27-20/h1-12H,(H,21,24)", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)Nc2ccc(cc2)c3nc4ccccc4s3"}, {"compound_id": 3257570, "pref_name": "5-ACETYL-5H-DIBENZ[B,F]AZEPINE", "inchikey": "OSQPHLCMJMVXLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO/c1-12(18)17-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)17/h2-11H,1H3", "smiles": "C(C)(=O)N1C3=C(C=CC2=C1C=CC=C2)C=CC=C3"}, {"compound_id": 3256468, "pref_name": "N_AC_FFVC", "inchikey": "JAZJDNUIJLZFSZ-GZNKVARCSA-N", "inchi": "InChI=1S/C9H11F4NO4S/c1-4(15)14-5(9(16)17)2-19-8(13)6(7(11)12)18-3-10/h5,7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-6+/t5-/m0/s1", "smiles": "CC(=N[C@@H](CS/C(=C(C(F)F)/OCF)/F)C(=O)O)O"}, {"compound_id": 3252018, "pref_name": "5-FLUOROURACIL", "inchikey": "GHASVSINZRGABV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)", "smiles": "FC1=CNC(=O)NC1=O"}, {"compound_id": 3216902, "pref_name": "MONO-C16 ALKYL SULFOSUCCINATE", "inchikey": "LUQRXHZJLBLBTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-19(21)17-18(20(22)23)28(24,25)26/h18H,2-17H2,1H3,(H,22,23)(H,24,25,26)", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O"}, {"compound_id": 3123035, "pref_name": "DS-2248", "inchikey": "GRBFSGXSMHPNMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N7O2S/c1-10-7-23-14(11(2)17(10)29-4)8-27-18-16-13(26-27)5-12(6-15(28)22-3)9-30-19(16)25-20(21)24-18/h5,7H,6,8-9H2,1-4H3,(H,22,28)(H2,21,24,25)", "smiles": "CNC(=O)CC1=Cc2nn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(c23)SC1"}, {"compound_id": 3233180, "pref_name": "DIISOTRIDECYL GLUTARATE", "inchikey": "BTSYMXKTNJMEHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H60O4/c1-28(2)22-17-13-9-5-7-11-15-19-26-34-30(32)24-21-25-31(33)35-27-20-16-12-8-6-10-14-18-23-29(3)4/h28-29H,5-27H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3205238, "pref_name": "BENZENESULFONIC ACID, 2-AMINO-, (1-METHYLETHYLIDENE)DI-4,1-PHENYLENE ESTER", "inchikey": "XSHPYHIIELUPAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N2O6S2/c1-27(2,19-11-15-21(16-12-19)34-36(30,31)25-9-5-3-7-23(25)28)20-13-17-22(18-14-20)35-37(32,33)26-10-6-4-8-24(26)29/h3-18H,28-29H2,1-2H3", "smiles": "CC(C)(c1ccc(OS(=O)(=O)c2ccccc2N)cc1)c1ccc(OS(=O)(=O)c2ccccc2N)cc1"}, {"compound_id": 3239391, "pref_name": "2-(2-CHLOROETHYL)-1-METHYLPYRROLIDINE HYDROCHLORIDE", "inchikey": "KCQMALZNENFGKK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14ClN.ClH/c1-9-6-2-3-7(9)4-5-8;/h7H,2-6H2,1H3;1H", "smiles": "Cl.ClCCC1N(C)CCC1"}, {"compound_id": 3257399, "pref_name": "MORPHOLINE, 4-TETRADECYL-", "inchikey": "JMJDXDJTXDRLAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20-18-16-19/h2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCN1CCOCC1"}, {"compound_id": 3227169, "pref_name": "HEPTADECYL D-GLUCOSIDE", "inchikey": "WPEOSFDPNQGBCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-23-22(27)21(26)20(25)19(18-24)29-23/h19-27H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3226697, "pref_name": "2-METHYL-1-PENTANOL", "inchikey": "PFNHSEQQEPMLNI-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3/t6-/m1/s1", "smiles": "CCCC(C)CO"}, {"compound_id": 3206843, "pref_name": "ALKENES, C10-16", "inchikey": "ADOQBZAVKYCFOI-HWKANZROSA-N", "inchi": "InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3/b5-3+", "smiles": "CCCCCCCCCC=CC"}, {"compound_id": 3239476, "pref_name": "1,3-DIOXANE, 4,5,6-TRIMETHYL-2-(PHENYLMETHYL)-", "inchikey": "SZDSPAWGINTJBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-10-11(2)15-14(16-12(10)3)9-13-7-5-4-6-8-13/h4-8,10-12,14H,9H2,1-3H3", "smiles": "CC1OC(Cc2ccccc2)OC(C)C1C"}, {"compound_id": 3198614, "pref_name": "LINTITRIPT", "inchikey": "ILNRQFBVVQUOLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)", "smiles": "O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21"}, {"compound_id": 3202196, "pref_name": "4,4'-DIAMINOAZOBENZENE", "inchikey": "KQIKKETXZQDHGE-FOCLMDBBSA-N", "inchi": "InChI=1S/C12H12N4/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2/b16-15-", "smiles": "Nc1ccc(cc1)N=Nc1ccc(N)cc1"}, {"compound_id": 3247939, "pref_name": "2,4-PYRIDINEDICARBOXYLIC ACID", "inchikey": "MJIVRKPEXXHNJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)", "smiles": "OC(=O)c1ccnc(c1)C(O)=O"}, {"compound_id": 3206655, "pref_name": "2-AMINO-1-HEXADECYL-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE", "inchikey": "WQUXMLDVJYFLLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18(23)21-19(22)20/h2-17H2,1H3,(H2,20,21,23)", "smiles": "CCCCCCCCCCCCCCCCN1CC(=O)N=C1N"}, {"compound_id": 3209000, "pref_name": "1,3,4-THIADIAZOLE, 2,5-DIMETHYL-", "inchikey": "JXQGICFGPUAVLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2S/c1-3-5-6-4(2)7-3/h1-2H3", "smiles": "Cc1nnc(C)s1"}, {"compound_id": 3208857, "pref_name": "1-NAPHTHALENESULFONIC ACID, 6,8-BIS(PHENYLAMINO)-", "inchikey": "USFSONWQSVCJBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O3S/c25-28(26,27)21-13-7-8-16-14-19(23-17-9-3-1-4-10-17)15-20(22(16)21)24-18-11-5-2-6-12-18/h1-15,23-24H,(H,25,26,27)", "smiles": "OS(=O)(=O)c1c2c(Nc3ccccc3)cc(Nc3ccccc3)cc2ccc1"}, {"compound_id": 3194385, "pref_name": "BENZENESULFONYL CHLORIDE, 2-CHLORO-", "inchikey": "KMVZDSQHLDGKGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2O2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H", "smiles": "Clc1ccccc1S(=O)(=O)Cl"}, {"compound_id": 3432351, "pref_name": "1-(4,5-DIHYDRO-3-(NAPHTH-1-YL)-5-(2-NITROPHENYL)-1HPYRAZOL-1-YL)ETHANONE ", "inchikey": "FPIFFONYQNMSPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O3/c1-14(25)23-21(18-10-4-5-12-20(18)24(26)27)13-19(22-23)17-11-6-8-15-7-2-3-9-16(15)17/h2-12,21H,13H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccccc2[N+](=O)[O-])c3cccc4ccccc34"}, {"compound_id": 3219526, "pref_name": "N'-[[(2-BENZOYL-4-CHLOROPHENYL)(CHLOROACETYL)AMINO]METHYLENE]CHLOROACETOHYDRAZIDE", "inchikey": "STLKPHPAWBZAEH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14Cl3N3O3/c19-9-16(25)23-22-11-24(17(26)10-20)15-7-6-13(21)8-14(15)18(27)12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,23,25)", "smiles": "O=C(C=1C=CC=CC1)C2=CC(Cl)=CC=C2N(C=NNC(=O)CCl)C(=O)CCl"}, {"compound_id": 3194268, "pref_name": "3H-1,2,4-TRIAZOL-3-ONE, 2,4-DIHYDRO-5-METHOXY-4-METHYL-", "inchikey": "AMHDHUVBOKXALL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N3O2/c1-7-3(8)5-6-4(7)9-2/h1-2H3,(H,5,8)", "smiles": "COc1n[nH]c(=O)n1C"}, {"compound_id": 3228709, "pref_name": "BUTROXYDIM", "inchikey": "ZOGDSYNXUXQGHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3", "smiles": "CCCC(=O)c1c(C)cc(C)c(C2CC(O)=C(C(CC)=NOCC)C(=O)C2)c1C"}, {"compound_id": 3210965, "pref_name": "4-CYANO-2,6-DIIODOPHENYL BUTYRATE", "inchikey": "AKKGPRGLGMMLBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9I2NO2/c1-2-3-10(15)16-11-8(12)4-7(6-14)5-9(11)13/h4-5H,2-3H2,1H3", "smiles": "CCCC(=O)Oc1c(I)cc(cc1I)C#N"}, {"compound_id": 3441419, "pref_name": "1-METHOXY-3-PROPOXYBENZENE", "inchikey": "FCISVADOBNZJAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-7-12-10-6-4-5-9(8-10)11-2/h4-6,8H,3,7H2,1-2H3", "smiles": "CCCOc1cccc(OC)c1"}, {"compound_id": 3207585, "pref_name": "TRICOSANOIC ACID", "inchikey": "XEZVDURJDFGERA-UHFFFAOYSA-N", "inchi": "InChI=1/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)", "smiles": "O=C(O)CCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3235771, "pref_name": "2-BUTENEDIOIC ACID (2E)-, 1,4-DIMETHYL ESTER", "inchikey": "LDCRTTXIJACKKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3", "smiles": "COC(=O)C=CC(=O)OC"}, {"compound_id": 3233380, "pref_name": "PROPYLENE GLYCOL ISO- STEARATE", "inchikey": "BJRXGOFKVBOFCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O3/c1-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(23)24-18-20(3)22/h19-20,22H,4-18H2,1-3H3", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)OCC(C)O"}, {"compound_id": 3254485, "pref_name": "TRIPHTHASINE", "inchikey": "ZEWQUBUPAILYHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1"}, {"compound_id": 3244925, "pref_name": "2-CEDRENE", "inchikey": "IRAQOCYXUMOFCW-ABHRYQDASA-N", "inchi": "InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13-,15-/m0/s1", "smiles": "CC1=CC[C@]23C[C@@H]1C(C)(C)[C@@H]3CC[C@@H]2C"}, {"compound_id": 3226188, "pref_name": "4-[METHYL[(TRIDECAFLUOROHEXYL)SULFONYL]AMINO]BUTYL METHACRYLATE", "inchikey": "KKCCHFWHAXJXIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F13NO4S/c1-8(2)9(30)33-7-5-4-6-29(3)34(31,32)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h1,4-7H2,2-3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCOC(=O)C(=C)C"}, {"compound_id": 3251347, "pref_name": "DISODIUM 3-[(4-AMINO-3-METHOXYPHENYL)AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "ABTAPMOIPJSVIW-UHFFFAOYSA-L", "inchi": "InChI=1/C17H15N3O7S2.2Na/c1-27-15-8-10(5-6-14(15)18)19-20-11-7-13-12(17(9-11)29(24,25)26)3-2-4-16(13)28(21,22)23;;/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC(N=NC3=CC=C(N)C(OC)=C3)=CC2S(=O)(=O)[O-]"}, {"compound_id": 3225685, "pref_name": "PROPYL SORBATE", "inchikey": "JAVXBQKCKGHZHM-AIJKMKQJSA-N", "inchi": "InChI=1S/C9H14O2/c1-3-5-6-7-9(10)11-8-4-2/h3,5-7H,4,8H2,1-2H3/b5-3-,7-6+", "smiles": "CCCOC(=O)/C=C/C=CC"}, {"compound_id": 3234548, "pref_name": "TITANIUM, DIETHOXYBIS(2,4-PENTANEDIONATO-O,O')-", "inchikey": "NQRMJWMYVKGTFM-VGKOASNMSA-L", "inchi": "InChI=1S/2C5H8O2.2C2H5O.Ti/c2*1-4(6)3-5(2)7;2*1-2-3;/h2*3,6H,1-2H3;2*2H2,1H3;/q;;2*-1;+4/p-2/b2*4-3-;;;", "smiles": "CC[O-].CC[O-].C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Ti+4]"}, {"compound_id": 3241099, "pref_name": "DITHIANON", "inchikey": "PYZSVQVRHDXQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H", "smiles": "O=c1c2ccccc2c(=O)c2sc(C#N)c(sc12)C#N"}, {"compound_id": 3431335, "pref_name": "1,4-BIS(4-(1,4,5,6-TETRAHYDROPYRIMIDIN-2-YL)PHENYL)PIPERAZINE", "inchikey": "ZWEXWKWRQUJAHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N6/c1-11-25-23(26-12-1)19-3-7-21(8-4-19)29-15-17-30(18-16-29)22-9-5-20(6-10-22)24-27-13-2-14-28-24/h3-10H,1-2,11-18H2,(H,25,26)(H,27,28)", "smiles": "C1CNC(=NC1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)C5=NCCCN5"}, {"compound_id": 3198705, "pref_name": "2-[(4-METHYL-2-NITROPHENYL)AZO]-3-OXO-N-(P-TOLYL)BUTYRAMIDE", "inchikey": "HGJWARUBRHEKRD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18N4O4/c1-11-4-7-14(8-5-11)19-18(24)17(13(3)23)21-20-15-9-6-12(2)10-16(15)22(25)26/h4-10,17H,1-3H3,(H,19,24)", "smiles": "O=C(NC1=CC=C(C=C1)C)C(N=NC2=CC=C(C=C2[N+](=O)[O-])C)C(=O)C"}, {"compound_id": 3236016, "pref_name": "BENZOIC ACID, 2-HYDROXY-, (2E)-2-HEXEN-1-YL ESTER", "inchikey": "DLWPCXLFHSLSMZ-QPJJXVBHSA-N", "inchi": "InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h4-9,14H,2-3,10H2,1H3/b7-4+", "smiles": "CCC/C=C/COC(=O)c1ccccc1O"}, {"compound_id": 3440083, "pref_name": "(4-(3-CHLOROPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)(PHENYL)METHANONE", "inchikey": "REFCJNCIMHNBOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2OS/c1-11-15(17(22)12-6-3-2-4-7-12)16(21-18(23)20-11)13-8-5-9-14(19)10-13/h2-10,16H,1H3,(H2,20,21,23)", "smiles": "CC1=C(C(NC(=S)N1)c2cccc(Cl)c2)C(=O)c3ccccc3"}, {"compound_id": 3432912, "pref_name": "FTIVAZIDE", "inchikey": "PSWOBQSIXLVPDV-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)/b16-9+", "smiles": "COc1cc(\\C=N\\NC(=O)c2ccncc2)ccc1O"}, {"compound_id": 3197822, "pref_name": "N-(3-ETHOXYPROPYL)-3-HYDROXY-4-[(2-NITROPHENYL)AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "RKVVWEGXEYOYGF-UHFFFAOYSA-N", "inchi": "InChI=1/C22H22N4O5/c1-2-31-13-7-12-23-22(28)17-14-15-8-3-4-9-16(15)20(21(17)27)25-24-18-10-5-6-11-19(18)26(29)30/h3-6,8-11,14,27H,2,7,12-13H2,1H3,(H,23,28)", "smiles": "O=C(NCCCOCC)C1=CC=2C=CC=CC2C(N=NC=3C=CC=CC3[N+](=O)[O-])=C1O"}, {"compound_id": 3427030, "pref_name": "DIMETHYL-(TETRAHYDRO-PYRAN-4-YL)-{4-[(3-P-TOLYL-8,9-DIHYDRO-7H-BENZOCYCLOHEPTENE-6-CARBONYL)-AMINO]-BENZYL}-AMMONIUM", "inchikey": "VDALIBWXVQVFGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H38N2O2.ClH/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32;/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3;1H", "smiles": "[Cl-].Cc1ccc(cc1)c2ccc3CCCC(=Cc3c2)C(=O)Nc4ccc(C[N+](C)(C)C5CCOCC5)cc4"}, {"compound_id": 3249891, "pref_name": "((PERFLUOROOCTYL)ETHYL)PHOSPHONIC ACID", "inchikey": "CETXMCMQEXPPLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6F17O3P/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)", "smiles": "OP(O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3246479, "pref_name": "TRIBENURON", "inchikey": "BQZXUHDXIARLEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H,18,22)(H,20,21)", "smiles": "COc1nc(C)nc(n1)N(C)C(=O)NS(=O)(=O)c1ccccc1C(O)=O"}, {"compound_id": 3224924, "pref_name": "4-(7-HYDROXY-10,13-DIMETHYL-3-OXO-1,2,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL)PENTANOIC ACID", "inchikey": "KNVADAPHVNKTEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)", "smiles": "CC(CCC(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(=O)CC1CC3O"}, {"compound_id": 3214328, "pref_name": "4-DIMETHYLAMINOBENZALDEHYDE", "inchikey": "BGNGWHSBYQYVRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3", "smiles": "CN(C)c1ccc(C=O)cc1"}, {"compound_id": 3202906, "pref_name": "2-(2,4-DICHLOROPHENYL)-2-(PROP-1-EN-2-YL)OXIRANE", "inchikey": "PYBUBMRQAUSDTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10Cl2O/c1-7(2)11(6-14-11)9-4-3-8(12)5-10(9)13/h3-5H,1,6H2,2H3/t11-/m0/s1", "smiles": "CC(=C)C1(CO1)C1=C(Cl)C=C(Cl)C=C1"}, {"compound_id": 3427789, "pref_name": "5-ETHOXY-6-METHYL-4-(3-NITROPHENYL)-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE ", "inchikey": "PPBNQKLDXXHPMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-5-4-6-10(7-9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19)", "smiles": "CCOC(=O)C1=C(C)NC(=O)NC1c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3207439, "pref_name": "BENZENEMETHANAMINE, 3-CHLORO-", "inchikey": "BJFPYGGTDAYECS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2", "smiles": "NCc1cc(Cl)ccc1"}, {"compound_id": 3243980, "pref_name": "TRIISODECYL PHOSPHITE", "inchikey": "QEDNBHNWMHJNAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H63O3P/c1-28(2)22-16-10-7-13-19-25-31-34(32-26-20-14-8-11-17-23-29(3)4)33-27-21-15-9-12-18-24-30(5)6/h28-30H,7-27H2,1-6H3", "smiles": "CC(C)CCCCCCCOP(OCCCCCCCC(C)C)OCCCCCCCC(C)C"}, {"compound_id": 3240484, "pref_name": "2-CHLOROACETOACETANILIDE", "inchikey": "LBHYOONLWAWEAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNO2/c1-7(13)9(11)10(14)12-8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,14)", "smiles": "CC(=O)C(Cl)C(=O)Nc1ccccc1"}, {"compound_id": 3432614, "pref_name": "4-(1H-INDOL-2-YL)ANILINE ", "inchikey": "BBYJHUAEFSHMHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9,16H,15H2", "smiles": "Nc1ccc(cc1)c2cc3ccccc3[nH]2"}, {"compound_id": 3457804, "pref_name": "4-CHLORO-N'-[(1E)-4-NITROPHENYLMETHYLIDENE]BENZOHYDRAZIDE", "inchikey": "LPQOFQBGRVLXJA-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H10ClN3O3/c15-12-5-3-11(4-6-12)14(19)17-16-9-10-1-7-13(8-2-10)18(20)21/h1-9H,(H,17,19)/b16-9+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\NC(=O)c2ccc(Cl)cc2)cc1"}, {"compound_id": 3457737, "pref_name": "2-((4-(2H-BENZO[D][1,2,3]TRIAZOL-2-YL)PIPERIDIN-1-YL)METHYL)-5-(3-BROMOPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "TZIARAHTAQAGBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19BrN6O/c21-15-5-3-4-14(12-15)20-23-22-19(28-20)13-26-10-8-16(9-11-26)27-24-17-6-1-2-7-18(17)25-27/h1-7,12,16H,8-11,13H2", "smiles": "Brc1cccc(c1)c2oc(CN3CCC(CC3)n4nc5ccccc5n4)nn2"}, {"compound_id": 3444346, "pref_name": "4-[5-(4-BROMO-PHENYLAMINO)-[1,3,4]THIADIAZOL-2-YLSULFANYL]-BENZENESULFONAMIDE", "inchikey": "PTIXGHFMTRIPQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrN4O2S3/c15-9-1-3-10(4-2-9)17-13-18-19-14(23-13)22-11-5-7-12(8-6-11)24(16,20)21/h1-8H,(H,17,18)(H2,16,20,21)", "smiles": "NS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(Br)cc3)s2)cc1"}, {"compound_id": 3224218, "pref_name": "2-PROPANOL, 1,3-DIAMINO-", "inchikey": "UYBWIEGTWASWSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2", "smiles": "NCC(O)CN"}, {"compound_id": 3249192, "pref_name": "9-ANTHRACENECARBOXYLIC ACID", "inchikey": "XGWFJBFNAQHLEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)", "smiles": "OC(=O)C1=C2C=CC=CC2=CC2=CC=CC=C12"}, {"compound_id": 3450115, "pref_name": "1-(2-METHYL-3-PROPOXYPROPOXY)-4-PHENOXYBENZENE", "inchikey": "ZEFWSVGJXLIDFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O3/c1-3-13-20-14-16(2)15-21-17-9-11-19(12-10-17)22-18-7-5-4-6-8-18/h4-12,16H,3,13-15H2,1-2H3", "smiles": "CCCOCC(C)COc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3205648, "pref_name": "2,2'-[CYCLOHEXANE-1,4-DIYLBIS(METHANEDIYLOXYMETHANEDIYL)]DIOXIRANE", "inchikey": "VQMQXWYQIIUJIT-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H24O4/c1-2-12(6-16-8-14-10-18-14)4-3-11(1)5-15-7-13-9-17-13/h11-14H,1-10H2/t11-,12-,13-,14+", "smiles": "C(OCC1CCC(COCC2CO2)CC1)C1CO1"}, {"compound_id": 3232660, "pref_name": "CASRN ONLY 618914-51-5", "inchikey": "TZBLRTMGLVRDRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2O2Si/c1-10-12(11-2)7-3-5-9(12)6-4-8/h3-8H2,1-2H3", "smiles": "CO[Si]1(CCCN1CCN)OC"}, {"compound_id": 3248601, "pref_name": "CARBAMIC ACID, (AMINOCARBONYL)-, ETHYL ESTER", "inchikey": "PIHPSKJRLDSJPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O3/c1-2-9-4(8)6-3(5)7/h2H2,1H3,(H3,5,6,7,8)", "smiles": "CCOC(=O)NC(=O)N"}, {"compound_id": 3455163, "pref_name": "PROPYL-(6-PROPYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-AMINE", "inchikey": "BDTPLGMRXOKAPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20NO2PS/c1-3-5-11-6-7-13-12(9-11)10-15-17(18,16-13)14-8-4-2/h6-7,9H,3-5,8,10H2,1-2H3,(H,14,18)", "smiles": "CCCNP1(=S)OCc2cc(CCC)ccc2O1"}, {"compound_id": 2321639, "pref_name": "LEVAMLODIPINE MALATE", "inchikey": "ICLGPDCMPQYWIA-OSRSGTIQSA-N", "inchi": "InChI=1S/C20H25ClN2O5.C4H6O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-2(4(8)9)1-3(6)7/h5-8,17,23H,4,9-11,22H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)/t17-;2-/m00/s1", "smiles": "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl.O=C(O)C[C@H](O)C(=O)O"}, {"compound_id": 2125159, "pref_name": "RILUZOLE", "inchikey": "FTALBRSUTCGOEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)", "smiles": "Nc1nc2ccc(OC(F)(F)F)cc2s1"}, {"compound_id": 3196935, "pref_name": "(S)-BIS(LACTATO-O1,O2)IRON", "inchikey": "DKKCQDROTDCQOR-CEOVSRFSSA-L", "inchi": "InChI=1S/2C3H6O3.Fe/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2/t2*2-;/m00./s1", "smiles": "[Fe++].C[C@H](O)C([O-])=O.C[C@H](O)C([O-])=O"}, {"compound_id": 3455571, "pref_name": "2-CHLORO-N-(2-METHOXYETHYL)-N-(2-METHYL-1-O-TOLYLPROP-1-ENYL)ACETAMIDE", "inchikey": "PTUBQJOLSITYHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClNO2/c1-12(2)16(14-8-6-5-7-13(14)3)18(9-10-20-4)15(19)11-17/h5-8H,9-11H2,1-4H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1ccccc1C"}, {"compound_id": 3211976, "pref_name": "4-METHYL-2-PROPYLHEX-2-ENENITRILE", "inchikey": "FDOXDHROXPVCRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17N/c1-4-6-10(8-11)7-9(3)5-2/h7,9H,4-6H2,1-3H3", "smiles": "N#CC(=CC(C)CC)CCC"}, {"compound_id": 3205646, "pref_name": "3,5,11,14-TETRAHYDROXY-18-OXOCARD-20(22)-ENOLIDE (BIPINDOGENIN)", "inchikey": "KKEVCQDNOHUAOZ-QBAFWMPPSA-N", "inchi": "InChI=1S/C23H32O7/c1-20-5-2-14(25)9-22(20,28)6-3-16-19(20)17(26)10-21(12-24)15(4-7-23(16,21)29)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14-,15?,16+,17?,19?,20+,21-,22-,23-/m0/s1", "smiles": "C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O)O"}, {"compound_id": 3258930, "pref_name": "1-CHLORO-4-(2,2-DICHLORO-1-METHYLCYCLOPROPYL)BENZENE", "inchikey": "OCHIAXYXHFOANO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9Cl3/c1-9(6-10(9,12)13)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3", "smiles": "ClC1=CC=C(C=C1)C2(C)CC2(Cl)Cl"}, {"compound_id": 3220138, "pref_name": "BENZOIC ACID, 4-(CHLOROSULFONYL)-", "inchikey": "PTCSSXYPZOFISK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)", "smiles": "OC(=O)c1ccc(cc1)S(=O)(=O)Cl"}, {"compound_id": 2321181, "pref_name": "AZD-7687", "inchikey": "YXFNPRHZMOGREC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)", "smiles": "Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O"}, {"compound_id": 3439690, "pref_name": "6'-O-TRITYL LOGANIN", "inchikey": "CQODCQQDRHYARY-JQHSGQRPSA-N", "inchi": "InChI=1S/C36H40O10/c1-21-27(37)18-25-26(33(41)42-2)19-43-34(29(21)25)46-35-32(40)31(39)30(38)28(45-35)20-44-36(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,21,25,27-32,34-35,37-40H,18,20H2,1-2H3/t21-,25+,27-,28+,29+,30+,31-,32+,34-,35-/m0/s1", "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(c3ccccc3)(c4ccccc4)c5ccccc5)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]6[C@@H](C)[C@@H](O)C[C@H]16"}, {"compound_id": 3254819, "pref_name": "BENZOIC ACID, 3,3'-DITHIOBIS[6-NITRO-", "inchikey": "KIUMMUBSPKGMOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)", "smiles": "C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]"}, {"compound_id": 3217140, "pref_name": "FIBRACILLIN", "inchikey": "BSIJLJGDLNRGBY-MFXLTOHQSA-N", "inchi": "InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17?,18-,19+,22-/m0/s1", "smiles": "O=C(O)[C@H]3N4C(=O)[C@H](NC(=O)C(c1ccccc1)NC(=O)C(Oc2ccc(Cl)cc2)(C)C)[C@@H]4SC3(C)C"}, {"compound_id": 3256987, "pref_name": "NORFLURAZON", "inchikey": "NVGOPFQZYCNLDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3", "smiles": "CNc1cnn(-c2cccc(c2)C(F)(F)F)c(=O)c1Cl"}, {"compound_id": 3212716, "pref_name": "HYDROCORTISONE 21-PHOSPHATE", "inchikey": "BGSOJVFOEQLVMH-VWUMJDOOSA-N", "inchi": "InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15+,16-,18+,19-,20-,21+/m1/s1", "smiles": "CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CC[C@]2(O)C(=O)COP(=O)(O)O"}, {"compound_id": 3237241, "pref_name": "C.I. BASIC VIOLET 14- FREE BASE (PARENT)", "inchikey": "WVYMEHMNEMRCEL-SFVWPUANSA-N", "inchi": "InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,21H,22-23H2,1H3/b20-14-,21-17?", "smiles": "CC1=CC(C=CC1=N)=C(c1ccc(N)cc1)c1ccc(N)cc1"}, {"compound_id": 3195185, "pref_name": "DIAMMONIUM FUMARATE", "inchikey": "CKKXWJDFFQPBQL-SEPHDYHBSA-N", "inchi": "InChI=1/C4H4O4.2H3N/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);2*1H3", "smiles": "[NH4+].[NH4+].[O-]C(=O)\\C=C\\C(=O)[O-]"}, {"compound_id": 3446904, "pref_name": "TRANS-4-BROMO-N-(4-CHLOROBENZYL)-N-ISOBUTYLBUT-2-ENAMIDE", "inchikey": "NUMJCLBBLKXLRU-ONEGZZNKSA-N", "inchi": "InChI=1S/C15H19BrClNO/c1-12(2)10-18(15(19)4-3-9-16)11-13-5-7-14(17)8-6-13/h3-8,12H,9-11H2,1-2H3/b4-3+", "smiles": "CC(C)CN(Cc1ccc(Cl)cc1)C(=O)\\C=C\\CBr"}, {"compound_id": 3460201, "pref_name": "3-(4-METHOXYPHENYL)-4-PHENYLISOTHIOCHROMENO[3,4-E][1,2]OXAZINE", "inchikey": "QJZCXUWXWCDMQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17NO2S/c1-26-19-13-11-17(12-14-19)22-21(16-7-3-2-4-8-16)24-23(27-25-22)20-10-6-5-9-18(20)15-28-24/h2-15H,1H3", "smiles": "COc1ccc(cc1)C2=NOC3=C4C=CC=CC4=CSC3=C2c5ccccc5"}, {"compound_id": 3212923, "pref_name": "1-BUTYL 2,3-DIOCTADECYL 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE", "inchikey": "BOGZDDCCRGHCMS-UHFFFAOYSA-N", "inchi": "InChI=1/C46H88O7/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-52-44(48)42-46(50,41-43(47)51-38-9-6-3)45(49)53-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h50H,4-42H2,1-3H3", "smiles": "O=C(OCCCC)CC(O)(C(=O)OCCCCCCCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3250369, "pref_name": "6BETA - HYDROXYBUDESONIDE", "inchikey": "AHBITDWKGYOVSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36O6/c1-4-5-21(30)31-20-11-17-16-7-6-14-10-15(27)8-9-24(14,2)22(16)18(28)12-25(17,3)23(20)19(29)13-26/h8-10,16-18,20-23,26,28,30H,4-7,11-13H2,1-3H3", "smiles": "CCCC(O)OC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1C(=O)CO)O"}, {"compound_id": 3202891, "pref_name": "2,3,4,9-TETRAHYDRO-6-HYDROXY-1H-PYRIDO(3,4-B)INDOL-1-ONE", "inchikey": "WNGPRJOWLUNBCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O2/c14-6-1-2-9-8(5-6)7-3-4-12-11(15)10(7)13-9/h1-2,5,13-14H,3-4H2,(H,12,15)", "smiles": "Oc1cc2c([nH]c3c2CCNC3=O)cc1"}, {"compound_id": 3210025, "pref_name": "ETHAMETSULFURON METHYL METABOLITE (IN-R4A92)", "inchikey": "HXTBBPRUQJQDRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N6O2/c1-2-14-6-10-3(7)9-5(12-6)11-4(8)13/h2H2,1H3,(H5,7,8,9,10,11,12,13)", "smiles": "CCOc1nc(nc(n1)NC(=O)N)N"}, {"compound_id": 3455982, "pref_name": "O-4-CYANOPHENYL DIMETHYLCARBAMOTHIOATE", "inchikey": "GTTAZAJSJDMXSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2OS/c1-12(2)10(14)13-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3", "smiles": "CN(C)C(=S)Oc1ccc(cc1)C#N"}, {"compound_id": 3433154, "pref_name": "2-ETHOXYETHYL 3-((3-(4-CHLOROPHENYL)ISOXAZOL-5-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "BDICQCXZIVAUAX-FBMGVBCBSA-N", "inchi": "InChI=1S/C19H20ClN3O4S/c1-3-25-8-9-26-19(24)16(11-21)18(28-2)22-12-15-10-17(23-27-15)13-4-6-14(20)7-5-13/h4-7,10,22H,3,8-9,12H2,1-2H3/b18-16+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(c1)c2ccc(Cl)cc2)\\SC)\\C#N"}, {"compound_id": 3228588, "pref_name": "[1,1'-BIPHENYL]-4-CARBOXALDEHYDE", "inchikey": "ISDBWOPVZKNQDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H", "smiles": "O=Cc1ccc(cc1)-c1ccccc1"}, {"compound_id": 3449563, "pref_name": "1-(4-NITROPHENYL)-3-(5-CHLOROBENZIMIDAZOL-2-YL)ACYLUREA", "inchikey": "YGJRVTDDLQLRGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClN5O4/c16-8-1-6-11-12(7-8)19-13(18-11)14(22)20-15(23)17-9-2-4-10(5-3-9)21(24)25/h1-7H,(H,18,19)(H2,17,20,22,23)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)NC(=O)c2nc3cc(Cl)ccc3[nH]2)cc1"}, {"compound_id": 3440034, "pref_name": "1-(4-(1-ACETYL-5-(4-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-4-AMINO-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "OEQVROPVGXYRJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N7O4/c1-12-22-26(20(29)24(12)21)16-7-3-14(4-8-16)18-11-19(25(23-18)13(2)28)15-5-9-17(10-6-15)27(30)31/h3-10,19H,11,21H2,1-2H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)N4N=C(C)N(N)C4=O"}, {"compound_id": 3209018, "pref_name": "ABC 99", "inchikey": "HIQUBRAKVZRBRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4O2S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3", "smiles": "CN1C(=O)N(C)c2ncn(CC3SCCS3)c2C1=O"}, {"compound_id": 3236762, "pref_name": "SESAMOL", "inchikey": "LUSZGTFNYDARNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2", "smiles": "Oc1ccc2OCOc2c1"}, {"compound_id": 3235995, "pref_name": "L-MENTHYL ACETATE", "inchikey": "XHXUANMFYXWVNG-ADEWGFFLSA-N", "inchi": "InChI=1/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3", "smiles": "O=C(C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C"}, {"compound_id": 3217956, "pref_name": "(4-{BIS[4-(DIMETHYLAMINO)PHENYL]METHYLIDENE}CYCLOHEXA-2,5-DIEN-1-YLIDENE)DIMETHYLAMINO ACETATE", "inchikey": "NQRGWWDLJPCTBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H33N3O2/c1-20(31)32-30(6,7)26-18-12-23(13-19-26)27(21-8-14-24(15-9-21)28(2)3)22-10-16-25(17-11-22)29(4)5/h8-19H,1-7H3", "smiles": "CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N](C)(C)OC(C)=O)c1ccc(cc1)N(C)C"}, {"compound_id": 3250080, "pref_name": "3,4-DIHYDRO-5-METHYL-6-PENTYL-2H-PYRAN-2-ONE", "inchikey": "XMCPKADSAMTJOG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-3-4-5-6-10-9(2)7-8-11(12)13-10/h3-8H2,1-2H3", "smiles": "O=C1OC(=C(C)CC1)CCCCC"}, {"compound_id": 3258187, "pref_name": "5,6-DICHLORO-1-ETHYL-2-METHYL-3-(3-SULPHONATOBUTYL)-1H-BENZIMIDAZOLIUM", "inchikey": "CDINKGZEJDGMNH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20Cl2N2O3S/c1-4-17-10(3)18(6-5-9(2)22(19,20)21)14-8-12(16)11(15)7-13(14)17/h7-10H,4-6H2,1-3H3,(H,19,20,21)", "smiles": "O=S(=O)([O-])C(C)CCN1C2=CC(Cl)=C(Cl)C=C2[NH+](CC)C1C"}, {"compound_id": 3437620, "pref_name": "3-[2-{5-(5-BENZOYL-2,3-DIHYDRO-1H-PYRROLIZIN-1-YL)-1,3,4-OXADIAZOL-2-YLTHIO}ACETYL]-2H-CHROMEN-2-ONE", "inchikey": "KWXGOHMOLPVRKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19N3O5S/c31-22(19-14-17-8-4-5-9-23(17)34-26(19)33)15-36-27-29-28-25(35-27)18-12-13-30-20(18)10-11-21(30)24(32)16-6-2-1-3-7-16/h1-11,14,18H,12-13,15H2", "smiles": "O=C(CSc1oc(nn1)C2CCn3c2ccc3C(=O)c4ccccc4)C5=Cc6ccccc6OC5=O"}, {"compound_id": 3451484, "pref_name": "RAC-(5-(3-(4-BROMOPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "YHSAKSZVEZPUKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22BrN5O/c31-24-13-11-22(12-14-24)29-26(20-35(34-29)25-9-5-2-6-10-25)28-19-27(21-7-3-1-4-8-21)33-36(28)30(37)23-15-17-32-18-16-23/h1-18,20,28H,19H2", "smiles": "Brc1ccc(cc1)c2nn(cc2C3CC(=NN3C(=O)c4ccncc4)c5ccccc5)c6ccccc6"}, {"compound_id": 3218365, "pref_name": "N2-(2,4-DINITROPHENYL)-L-ASPARAGINE", "inchikey": "NILMEQUBTVNETI-ZETCQYMHSA-N", "inchi": "InChI=1/C10H10N4O7/c11-9(15)4-7(10(16)17)12-6-2-1-5(13(18)19)3-8(6)14(20)21/h1-3,7,12H,4H2,(H2,11,15)(H,16,17)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC(=O)N"}, {"compound_id": 3452814, "pref_name": "(Z)-N-(4-(1,2-DIPHENYLBUT-1-ENYL)PHENYL)METHANESULFONAMIDE", "inchikey": "GPAKLHBYXNOZRQ-FCQUAONHSA-N", "inchi": "InChI=1S/C23H23NO2S/c1-3-22(18-10-6-4-7-11-18)23(19-12-8-5-9-13-19)20-14-16-21(17-15-20)24-27(2,25)26/h4-17,24H,3H2,1-2H3/b23-22-", "smiles": "CC\\C(=C(/c1ccccc1)\\c2ccc(NS(=O)(=O)C)cc2)\\c3ccccc3"}, {"compound_id": 3195627, "pref_name": "BENZALDEHYDE, 2-CHLORO-, OXIME", "inchikey": "FZIVKDWRLLMSEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO/c8-7-4-2-1-3-6(7)5-9-10/h1-5,10H/b9-5+", "smiles": "O/N=C/c1c(Cl)cccc1"}, {"compound_id": 3258473, "pref_name": "CYCLOPENTANONE", "inchikey": "BGTOWKSIORTVQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2", "smiles": "O=C1CCCC1"}, {"compound_id": 3212138, "pref_name": "TRICYCLO(3.3.1.1'3,7)DECANE-1-CARBONYL CHLORIDE", "inchikey": "MIBQYWIOHFTKHD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15ClO/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2", "smiles": "O=C(Cl)C12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3204469, "pref_name": "TETRAHYDRONEOPTERIN", "inchikey": "NFAWJVALXPJDIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6-7,11,15-17H,1-2H2,(H3,10,13,14,18)", "smiles": "NC1=NC(=O)C2=C(NCC(N2)C(O)C(O)CO)N1"}, {"compound_id": 3440155, "pref_name": "4-BROMO-2-(4-BROMO-2-HYDROXYBENZYLIDENEAMINO)PHENYLIMINO)METHYL)PHENOL", "inchikey": "ZYHIWRDQIRYRBT-QEUMEHMPSA-N", "inchi": "InChI=1S/C20H14Br2N2O2/c21-15-7-8-19(25)14(9-15)12-24-18-4-2-1-3-17(18)23-11-13-5-6-16(22)10-20(13)26/h1-12,25-26H/b23-11-,24-12+", "smiles": "Oc1ccc(Br)cc1\\C=N\\c2ccccc2\\N=C/c3ccc(Br)cc3O"}, {"compound_id": 3245370, "pref_name": "2-HEXADECYL-5-METHYLHYDROQUINONE", "inchikey": "HINXRUYNUJLKSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19-22(24)20(2)18-23(21)25/h18-19,24-25H,3-17H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCc1cc(O)c(C)cc1O"}, {"compound_id": 3235485, "pref_name": "1-PROPANAMINIUM, N-ETHYL-N,N-DIMETHYL-3-[(1-OXOOCTADECYL)AMINO]-, ETHYL SULFATE", "inchikey": "WBJQGBBEPJLNKP-UHFFFAOYSA-N", "inchi": "InChI=1/C25H52N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)26-23-21-24-27(3,4)6-2;1-2-6-7(3,4)5/h5-24H2,1-4H3;2H2,1H3,(H,3,4,5)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]"}, {"compound_id": 3439978, "pref_name": "4-(4-(CYCLOHEXYLAMINO)-6-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE", "inchikey": "CUBGMANKRYUSTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N7O2/c1-33-21-10-6-5-9-20(21)22(15-23(33)34)35-26-31-24(28-18-7-3-2-4-8-18)30-25(32-26)29-19-13-11-17(16-27)12-14-19/h5-6,9-15,18H,2-4,7-8H2,1H3,(H2,28,29,30,31,32)", "smiles": "CN1C(=O)C=C(Oc2nc(NC3CCCCC3)nc(Nc4ccc(cc4)C#N)n2)c5ccccc15"}, {"compound_id": 3214642, "pref_name": "TETRADECANOL", "inchikey": "HLZKNKRTKFSKGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3", "smiles": "CCCCCCCCCCCCCCO"}, {"compound_id": 3452973, "pref_name": "1-BENZOYL-6,7-DIMETHOXY-N-4-METHYLBENZENESULFONYL-1,2,3,4-TETRAHYDROISOQUINOLINE THIOSEMICARBAZONE", "inchikey": "ZUFBGPXHWQRSTP-ZZIIXHQDSA-N", "inchi": "InChI=1S/C26H28N4O4S2/c1-17-9-11-20(12-10-17)36(31,32)30-14-13-19-15-22(33-2)23(34-3)16-21(19)25(30)24(28-29-26(27)35)18-7-5-4-6-8-18/h4-12,15-16,25H,13-14H2,1-3H3,(H3,27,29,35)/b28-24+", "smiles": "COc1cc2CCN(C(\\C(=N\\NC(=S)N)\\c3ccccc3)c2cc1OC)S(=O)(=O)c4ccc(C)cc4"}, {"compound_id": 3448656, "pref_name": "1-DIETHOXYTHIOPHOSPHORYL-4-(2,3,4-TRI-O-ACETYL-BETA-D-XYLOPYRANOSYL)THIOSEMICARBAZIDE", "inchikey": "XLBBYYQMBWXSCD-LXTVHRRPSA-N", "inchi": "InChI=1S/C16H28N3O9PS2/c1-6-24-29(31,25-7-2)19-18-16(30)17-15-14(28-11(5)22)13(27-10(4)21)12(8-23-15)26-9(3)20/h12-15H,6-8H2,1-5H3,(H,19,31)(H2,17,18,30)/t12-,13+,14-,15-/m1/s1", "smiles": "CCOP(=S)(NNC(=S)N[C@@H]1OC[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)OCC"}, {"compound_id": 3255195, "pref_name": "17-HYDROXYOLEIC ACID", "inchikey": "UMIZOHMCQYCZRX-IHWYPQMZSA-N", "inchi": "InChI=1S/C18H34O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,17,19H,4-16H2,1H3,(H,20,21)/b3-2-", "smiles": "CC(CCCCCC/C=CCCCCCCCC(=O)O)O"}, {"compound_id": 3227289, "pref_name": "DECHLORANE PLUS", "inchikey": "UGQQAJOWXNCOPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2", "smiles": "ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl"}, {"compound_id": 2319763, "pref_name": "SIVIFENE", "inchikey": "YOQPCWIXYUNEET-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4O6/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29/h1-11,20,24-25H", "smiles": "O=[N+]([O-])c1ccc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c([N+](=O)[O-])c1"}, {"compound_id": 3255151, "pref_name": "TRIMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]PROPYL]AMMONIUM CHLORIDE", "inchikey": "XWLGOKLOJJIUDA-UHFFFAOYSA-M", "inchi": "InChI=1/C10H20NO2.ClH/c1-8(2)10(12)13-9(3)7-11(4,5)6;/h9H,1,7H2,2-6H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OC(C)C[N+](C)(C)C)C(=C)C"}, {"compound_id": 3236450, "pref_name": "2-CHLOROOCTANE", "inchikey": "HKDCIIMOALDWHF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17Cl/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H3", "smiles": "ClC(C)CCCCCC"}, {"compound_id": 3251541, "pref_name": "N-(2-HYDROXY-1,1-DIMETHYLETHYL)-2-ISOPROPYL-2,3-DIMETHYLBUTYRAMIDE", "inchikey": "UYDUVPSGIDCZOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H27NO2/c1-9(2)13(7,10(3)4)11(16)14-12(5,6)8-15/h9-10,15H,8H2,1-7H3,(H,14,16)", "smiles": "CC(C)C(C)(C(C)C)C(=O)NC(C)(C)CO"}, {"compound_id": 3251250, "pref_name": "FLUORANTHENE, 1-METHYL-", "inchikey": "XTJQJDCUHJRGCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12/c1-11-9-10-12-5-4-8-15-13-6-2-3-7-14(13)16(11)17(12)15/h2-10H,1H3", "smiles": "CC1=C2C3=CC=CC=C3C3=CC=CC(C=C1)=C23"}, {"compound_id": 3243569, "pref_name": "9-OCTADECENOIC ACID (9Z)-, (DIMETHYLSTANNYLENE)BIS(THIO-2,1-ETHANEDIYL) ESTER", "inchikey": "MFXDUVSSNLTXGV-UHFFFAOYSA-L", "inchi": "InChI=1S/2C20H38O2S.2CH3.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;;/h2*9-10,23H,2-8,11-19H2,1H3;2*1H3;/q;;;;+2/p-2", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCCS[Sn](C)(C)SCCOC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3228459, "pref_name": "4-FLUORO-3-METHYLPHENYL 4-FLUOROPHENYL KETONE", "inchikey": "OLLWPGBBYZXGIB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10F2O/c1-9-8-11(4-7-13(9)16)14(17)10-2-5-12(15)6-3-10/h2-8H,1H3", "smiles": "O=C(C1=CC=C(F)C=C1)C2=CC=C(F)C(=C2)C"}, {"compound_id": 3204365, "pref_name": "GUANIDINE, COMPOUND WITH 4,4'-ISOPROPYLIDENEBIS[2,6-DIBROMOPHENOL] (2:1)", "inchikey": "LBTKSSJRLOXGSV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12Br4O2.2CH5N3/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;2*2-1(3)4/h3-6,20-21H,1-2H3;2*(H5,2,3,4)", "smiles": "CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2.NC(=N)N.NC(=N)N"}, {"compound_id": 3454836, "pref_name": "(1S,2S,4S,6R,7R,8R,9R,12R)-4,6,8,12-TETRAKIS(ACETYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "JCRGBLRCUXHEQZ-SAOQDWNRSA-N", "inchi": "InChI=1S/C29H36O12/c1-15(30)36-20-13-27(7,35)29-23(38-17(3)32)21(26(5,6)41-29)22(37-16(2)31)24(28(29,14-20)40-18(4)33)39-25(34)19-11-9-8-10-12-19/h8-12,20-24,35H,13-14H2,1-7H3/t20-,21+,22+,23+,24+,27-,28+,29-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)C)[C@@H](OC(=O)c4ccccc4)[C@@]2(C1)OC(=O)C)[C@H]3OC(=O)C"}, {"compound_id": 3451486, "pref_name": "(E)-2-(4-BROMOPHENYL)-7-(BENZYLIDENE)-3-(PHENYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOLES", "inchikey": "CRIPHVJVLAXKPG-DYTRJAOYSA-N", "inchi": "InChI=1S/C26H23BrN2/c27-22-14-16-23(17-15-22)29-26(20-10-5-2-6-11-20)24-13-7-12-21(25(24)28-29)18-19-8-3-1-4-9-19/h1-6,8-11,14-18,24,26H,7,12-13H2/b21-18+", "smiles": "Brc1ccc(cc1)N2N=C3C(CCC/C/3=C\\c4ccccc4)C2c5ccccc5"}, {"compound_id": 3195984, "pref_name": "1,3-PROPANEDIAMINE, N,N'-DIMETHYL-", "inchikey": "UQUPIHHYKUEXQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14N2/c1-6-4-3-5-7-2/h6-7H,3-5H2,1-2H3", "smiles": "C[NH2+]CCC[NH2+]C"}, {"compound_id": 3226004, "pref_name": "ETHANOL, 2-[(4-NITROPHENYL)THIO]-", "inchikey": "RVYZERYSWJUUJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3S/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2", "smiles": "OCCSc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3449659, "pref_name": "HEMIGOSSYPOL-6-METHYL ETHER", "inchikey": "NMVJSNAQXOCTSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O5/c1-7(2)12-9-4-8(20-3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3", "smiles": "COc1cc(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1"}, {"compound_id": 3448814, "pref_name": "2-(1H-BENZIMIDAZOL-2-YL)-5-(2,4-DICHLOROBENZYLTHIO)-1,3,4-OXADIAZOLE", "inchikey": "MGDYTYQDJRGDQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl2N4OS/c17-10-6-5-9(11(18)7-10)8-24-16-22-21-15(23-16)14-19-12-3-1-2-4-13(12)20-14/h1-7H,8H2,(H,19,20)", "smiles": "Clc1ccc(CSc2oc(nn2)c3nc4ccccc4[nH]3)c(Cl)c1"}, {"compound_id": 3261954, "pref_name": "4-HYDROXY-3-METHYLACETOPHENONE", "inchikey": "LXBHHIZIQVZGFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3", "smiles": "CC(=O)c1cc(C)c(O)cc1"}, {"compound_id": 3228801, "pref_name": "IODOALPHIONIC ACID", "inchikey": "IKYIXZSIKOYSLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12I2O3/c16-12-7-9(8-13(17)14(12)18)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20)", "smiles": "OC(=O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1"}, {"compound_id": 3192925, "pref_name": "N,N-DICYCLOHEXYLMORPHOLINE-4-CARBOXAMIDE", "inchikey": "TXQRHCGEVZOPQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H30N2O2/c20-17(18-11-13-21-14-12-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h15-16H,1-14H2", "smiles": "O=C(N(C1CCCCC1)C1CCCCC1)N1CCOCC1"}, {"compound_id": 3215384, "pref_name": "(R)-NORFLUOXETINE", "inchikey": "WIQRCHMSJFFONW-OAHLLOKOSA-N", "inchi": "InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m1/s1", "smiles": "c1ccc(cc1)[C@@H](CCN)Oc1ccc(cc1)C(F)(F)F"}, {"compound_id": 2126461, "pref_name": "DIANICLINE", "inchikey": "SUPRUPHAEXPGPF-QWHCGFSZSA-N", "inchi": "InChI=1S/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2/t12-,13+/m0/s1", "smiles": "c1cnc2c(c1)O[C@H]1CCN3CC[C@@]1(C2)C3"}, {"compound_id": 3205480, "pref_name": "DIMETHOATE", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)", "smiles": "P(SCC(NC)=O)(OC)(OC)=S"}, {"compound_id": 3451779, "pref_name": "1-(5,7-DICHLORO-1,3-BENZOXAZOL-2-YL)-3-(4-HYDROXYPHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE", "inchikey": "WARPYRNYUPQMNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9Cl2N3O3/c18-11-5-13(19)16-14(6-11)20-17(25-16)22-7-10(8-23)15(21-22)9-1-3-12(24)4-2-9/h1-8,24H", "smiles": "Oc1ccc(cc1)c2nn(cc2C=O)c3oc4c(Cl)cc(Cl)cc4n3"}, {"compound_id": 3237698, "pref_name": "2,3-DIBROMO-1,4-NAPHTHOQUINONE", "inchikey": "PSMABVOYZJWFBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Br2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H", "smiles": "BrC1=C(Br)C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3207395, "pref_name": "3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID (IN-E8S72)", "inchikey": "CIVNBJPTGRMGRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3F3N2O2/c6-5(7,8)3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12)", "smiles": "FC(F)(F)c1cc(nn1)C(O)=O"}, {"compound_id": 2321070, "pref_name": "INDIGO", "inchikey": "COHYTHOBJLSHDF-BUHFOSPRSA-N", "inchi": "InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+", "smiles": "O=C1/C(=C2\\Nc3ccccc3C2=O)Nc2ccccc21"}, {"compound_id": 3442225, "pref_name": "(Z)-METHYL N-2-(METHOXY(METHOXYCARBONYL)AMINO)BENZYLOXY-3,5-BIS(TRIFLUOROMETHYL)BENZIMIDOTHIOATE", "inchikey": "XXZXHPNUKVIJQV-PKAZHMFMSA-N", "inchi": "InChI=1S/C20H18F6N2O4S/c1-30-18(29)28(31-2)16-7-5-4-6-12(16)11-32-27-17(33-3)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h4-10H,11H2,1-3H3/b27-17-", "smiles": "CON(C(=O)OC)c1ccccc1CO\\N=C(/SC)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3198218, "pref_name": "ETHANESULFONIC ACID", "inchikey": "CCIVGXIOQKPBKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)", "smiles": "CCS(O)(=O)=O"}, {"compound_id": 3231090, "pref_name": "1-PROPANONE, 2-CHLORO-2-METHYL-1-PHENYL-", "inchikey": "NUJHTYRNHYOUKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3", "smiles": "CC(C)(Cl)C(=O)c1ccccc1"}, {"compound_id": 3209567, "pref_name": "ETHYNYLCYCLOHEXANE", "inchikey": "SSDZYLQUYMOSAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h1,8H,3-7H2", "smiles": "C#CC1CCCCC1"}, {"compound_id": 3455570, "pref_name": "2-CHLORO-N-(2-METHOXYETHYL)-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "FSCDZQUUJUQOGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClNO2/c1-12(2)15(13-7-5-4-6-8-13)17(9-10-19-3)14(18)11-16/h4-8H,9-11H2,1-3H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3201797, "pref_name": "1,2,7,8-TETRACHLORODIBENZOFURAN", "inchikey": "JODWPAQNABOHDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-6-1-2-9-11(12(6)16)5-3-7(14)8(15)4-10(5)17-9/h1-4H", "smiles": "Clc1ccc2oc3cc(Cl)c(Cl)cc3c2c1Cl"}, {"compound_id": 3234986, "pref_name": "3-BENZHYDRYLPYRIDINE", "inchikey": "HGVLJGHVYCBNBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N/c1-3-8-15(9-4-1)18(16-10-5-2-6-11-16)17-12-7-13-19-14-17/h1-14,18H", "smiles": "c1ccc(cc1)C(c1ccccc1)c1cccnc1"}, {"compound_id": 3209352, "pref_name": "4,4'-METHYLENEBIS(6-TERT-BUTYL-M-CRESOL)", "inchikey": "CBPMAFPTGJZUSN-UHFFFAOYSA-N", "inchi": "InChI=1/C23H32O2/c1-14-9-20(24)18(22(3,4)5)12-16(14)11-17-13-19(23(6,7)8)21(25)10-15(17)2/h9-10,12-13,24-25H,11H2,1-8H3", "smiles": "OC=1C=C(C(=CC1C(C)(C)C)CC2=CC(=C(O)C=C2C)C(C)(C)C)C"}, {"compound_id": 3204583, "pref_name": "CALCIUM 4-[(2,4-DICHLORO-3-METHYL-6-SULPHONATOPHENYL)AZO]-3-HYDROXY-2-NAPHTHOATE", "inchikey": "QCJHTJXZHWCULG-UHFFFAOYSA-L", "inchi": "InChI=1/C18H12Cl2N2O6S.Ca/c1-8-12(19)7-13(29(26,27)28)16(14(8)20)22-21-15-10-5-3-2-4-9(10)6-11(17(15)23)18(24)25;/h2-7,23H,1H3,(H,24,25)(H,26,27,28);/q;+2/p-2", "smiles": "[Ca+2].O=C([O-])C1=CC=2C=CC=CC2C(N=NC3=C(Cl)C(=C(Cl)C=C3S(=O)(=O)[O-])C)=C1O"}, {"compound_id": 3457036, "pref_name": "KETOCLOMAZONE", "inchikey": "WPSHDIROLRLHJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClNO3/c1-12(2)10(15)14(17-11(12)16)7-8-5-3-4-6-9(8)13/h3-6H,7H2,1-2H3", "smiles": "CC1(C)C(=O)ON(Cc2ccccc2Cl)C1=O"}, {"compound_id": 2125080, "pref_name": "PROPOFOL", "inchikey": "OLBCVFGFOZPWHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3", "smiles": "CC(C)c1cccc(C(C)C)c1O"}, {"compound_id": 3206464, "pref_name": "1,2-DIIODOTETRAFLUOROETHANE", "inchikey": "NZXVPCQHQVWOFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C2F4I2/c3-1(4,7)2(5,6)8", "smiles": "FC(F)(I)C(F)(F)I"}, {"compound_id": 3445679, "pref_name": "COCSOLINE", "inchikey": "AFGMWONXXNDGGE-UIOOFZCWSA-N", "inchi": "InChI=1S/C34H32N2O5/c1-36-12-10-22-17-31(38-2)33-34-32(22)26(36)14-19-3-6-23(7-4-19)39-28-15-20(5-8-27(28)37)13-25-24-18-30(41-34)29(40-33)16-21(24)9-11-35-25/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26-/m0/s1", "smiles": "COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@@H]6NCCc7cc8Oc1c(Oc8cc67)c23)ccc5O)cc4"}, {"compound_id": 3458607, "pref_name": "(4S)-5-(1H-1,3-BENZODIAZOL-2-YLMETHYL)-4-(4-METHYL-1H-IMIDAZOL-5-YL)-1H,4H,5H,6H,7H-IMIDAZO[4,5-C]PYRIDIN-3-IUM", "inchikey": "DNIJCXVBKOHALG-SFHVURJKSA-N", "inchi": "InChI=1S/C18H19N7/c1-11-16(21-9-19-11)18-17-14(20-10-22-17)6-7-25(18)8-15-23-12-4-2-3-5-13(12)24-15/h2-5,9-10,18H,6-8H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t18-/m0/s1", "smiles": "Cc1nc[nH]c1[C@@H]2N(Cc3nc4ccccc4[nH]3)CCc5[nH]cnc25"}, {"compound_id": 3434878, "pref_name": "2-EXO-ACETOXY-1,4-CINEOLE", "inchikey": "VYKFQTOOPHUOES-IJLUTSLNSA-N", "inchi": "InChI=1S/C12H20O3/c1-8(2)12-6-5-11(4,15-12)10(7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10-,11-,12-/m1/s1", "smiles": "CC(C)[C@]12CC[C@@](C)(O1)[C@@H](C2)OC(=O)C"}, {"compound_id": 3252450, "pref_name": "DIPHENYL[(PHENYLTHIO)PHENYL]SULPHONIUM HEXAFLUOROPHOSPHATE(1-)", "inchikey": "SFWSATMGMAKCIF-UHFFFAOYSA-N", "inchi": "InChI=1/C24H19S2.F6P/c1-4-12-20(13-5-1)25-23-18-10-11-19-24(23)26(21-14-6-2-7-15-21)22-16-8-3-9-17-22;1-7(2,3,4,5)6/h1-19H;/q+1;-1", "smiles": "F[P-](F)(F)(F)(F)F.S(C=1C=CC=CC1)C=2C=CC=CC2[S+](C=3C=CC=CC3)C=4C=CC=CC4"}, {"compound_id": 3221145, "pref_name": "CITRONELLYL ISOBUTYRATE", "inchikey": "ZGPPERKMXSGYRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3", "smiles": "CC(CCOC(=O)C(C)C)CCC=C(C)C"}, {"compound_id": 3456847, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-(2-ETHOXYETHOXY)BENZOIC ACID", "inchikey": "YEMJHWXICZCXCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O7/c1-4-24-8-9-25-11-6-5-7-12(15(11)16(20)21)26-17-18-13(22-2)10-14(19-17)23-3/h5-7,10H,4,8-9H2,1-3H3,(H,20,21)", "smiles": "CCOCCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O"}, {"compound_id": 3230890, "pref_name": "[2-(2-BUTOXYETHOXY)ETHOXY]METHANOL", "inchikey": "BLUJLHCLUUKUQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O4/c1-2-3-4-11-5-6-12-7-8-13-9-10/h10H,2-9H2,1H3", "smiles": "CCCCOCCOCCOCO"}, {"compound_id": 2127148, "pref_name": "LAROTRECTINIB", "inchikey": "NYNZQNWKBKUAII-KBXCAEBGSA-N", "inchi": "InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1", "smiles": "O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1"}, {"compound_id": 3231231, "pref_name": "C12 AMPHOACETATES", "inchikey": "VNUREHWOFQRPGE-UHFFFAOYSA-O", "inchi": "InChI=1S/C19H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-20-13-14-21(18,15-16-22)17-19(23)24/h22H,2-17H2,1H3/p+1", "smiles": "OCC[N+]1(CC(O)=O)CCN=C1CCCCCCCCCCCC"}, {"compound_id": 3432308, "pref_name": "(13AS,14S)-3,6,7-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-OL", "inchikey": "LAWAARLALKUFQQ-WMZHIEFXSA-N", "inchi": "InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-24-8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23+/m0/s1", "smiles": "COc1ccc2c3[C@H](O)[C@@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3204289, "pref_name": "PRIDINOL", "inchikey": "RQXCLMGKHJWMOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2", "smiles": "OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3248153, "pref_name": "2,3,4-TRIMETHYLPENTANE", "inchikey": "RLPGDEORIPLBNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3", "smiles": "CC(C)C(C)C(C)C"}, {"compound_id": 3234947, "pref_name": "DIETHYL PIPERAZINE-1,4-DIPROPIONATE", "inchikey": "NHSDIZSYJOGUJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26N2O4/c1-3-19-13(17)5-7-15-9-11-16(12-10-15)8-6-14(18)20-4-2/h3-12H2,1-2H3", "smiles": "CCOC(=O)CCN1CCN(CCC(=O)OCC)CC1"}, {"compound_id": 3247496, "pref_name": "METHYL N-(5-OXO-L-PROLYL)-L-HISTIDINATE", "inchikey": "OYBCNAPVAXUGLB-IUCAKERBSA-N", "inchi": "InChI=1S/C12H16N4O4/c1-20-12(19)9(4-7-5-13-6-14-7)16-11(18)8-2-3-10(17)15-8/h5-6,8-9H,2-4H2,1H3,(H,13,14)(H,15,17)(H,16,18)/t8-,9-/m0/s1", "smiles": "COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1"}, {"compound_id": 3208653, "pref_name": "[3-(2,3-EPOXYPROPOXY)PROPYL]ETHOXYDIMETHYLSILANE", "inchikey": "HHBOIIOOTUCYQD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O3Si/c1-4-13-14(2,3)7-5-6-11-8-10-9-12-10/h10H,4-9H2,1-3H3", "smiles": "O(CCC[Si](OCC)(C)C)CC1OC1"}, {"compound_id": 3452505, "pref_name": "TRANS-3-(3,4-DIMETHOXYPHENYL)-6-(3,5-DIMETHOXYSTYRYL)COUMARIN", "inchikey": "VFZABZVDBMXLIQ-AATRIKPKSA-N", "inchi": "InChI=1S/C27H24O6/c1-29-21-12-18(13-22(16-21)30-2)6-5-17-7-9-24-20(11-17)14-23(27(28)33-24)19-8-10-25(31-3)26(15-19)32-4/h5-16H,1-4H3/b6-5+", "smiles": "COc1cc(OC)cc(\\C=C\\c2ccc3OC(=O)C(=Cc3c2)c4ccc(OC)c(OC)c4)c1"}, {"compound_id": 3439200, "pref_name": "METHYL 2-((4-(4-(2-(1H-TETRAZOL-5-YL)BENZAMIDO)BENZYL)-5-BUTYL-4H-1,2,4-TRIAZOL-3-YLSULFINYL)METHYL)BENZOATE", "inchikey": "RNGDXQIAMHOERS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30N8O4S/c1-3-4-13-26-32-35-30(43(41)19-21-9-5-6-10-23(21)29(40)42-2)38(26)18-20-14-16-22(17-15-20)31-28(39)25-12-8-7-11-24(25)27-33-36-37-34-27/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,31,39)(H,33,34,36,37)", "smiles": "CCCCc1nnc([S+]([O-])Cc2ccccc2C(=O)OC)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3441535, "pref_name": "6-(BENZYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "IZOKCGBFUDFHDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4S2/c17-11-9-7-14-16-10(9)15-12(18-11)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15,16)", "smiles": "S=C1SC(=Nc2[nH]ncc12)NCc3ccccc3"}, {"compound_id": 3195205, "pref_name": "BUTANE-1,4-DIYL BIS(2-METHYLPROP-2-ENOATE)", "inchikey": "XOJWAAUYNWGQAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O4/c1-9(2)11(13)15-7-5-6-8-16-12(14)10(3)4/h1,3,5-8H2,2,4H3", "smiles": "CC(=C)C(=O)OCCCCOC(=O)C(C)=C"}, {"compound_id": 3450257, "pref_name": "3-(BUTOXYMETHYL)-N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-5-METHYLBENZOHYDRAZIDE", "inchikey": "XTQYEDPBVYXDDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O3/c1-7-9-14-31-18-21-15-19(3)16-23(17-21)25(30)28(26(4,5)6)27-24(29)22-12-10-20(8-2)11-13-22/h10-13,15-17H,7-9,14,18H2,1-6H3,(H,27,29)", "smiles": "CCCCOCc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc(CC)cc2)C(C)(C)C"}, {"compound_id": 3442467, "pref_name": "ETHYL 3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)-4-OXO-7-(TRIFLUOROMETHYL)-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "ZYCMPWNWZIHUQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8ClF6N5O3/c1-2-30-12(28)9-10(15(20,21)22)24-27-11(9)23-25-26(13(27)29)6-3-4-8(16)7(5-6)14(17,18)19/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1c2N=NN(C(=O)n2nc1C(F)(F)F)c3ccc(Cl)c(c3)C(F)(F)F"}, {"compound_id": 3249309, "pref_name": "IPROVALICARB", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C"}, {"compound_id": 3196989, "pref_name": "3,7-DIMETHYLOCTYL ISOVALERATE", "inchikey": "SJACRECVLUMNHU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h12-14H,6-11H2,1-5H3", "smiles": "O=C(OCCC(C)CCCC(C)C)CC(C)C"}, {"compound_id": 2127555, "pref_name": "NITRAZEPAM", "inchikey": "KJONHKAYOJNZEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)", "smiles": "O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1"}, {"compound_id": 3456392, "pref_name": "CEDRELONE-22-EPOXIDE", "inchikey": "NVPBSDYAEDSXSJ-UDLZEADVSA-N", "inchi": "InChI=1S/C26H30O6/c1-22(2)15(27)7-8-23(3)14-6-9-24(4)13(12-11-30-21-18(12)31-21)10-16-26(24,32-16)25(14,5)20(29)17(28)19(22)23/h7-8,11,13-14,16,18,21,28H,6,9-10H2,1-5H3/t13-,14+,16+,18+,21+,23+,24-,25-,26+/m0/s1", "smiles": "CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45[C@]3(C)C(=O)C(=C12)O)C6=CO[C@@H]7O[C@H]67"}, {"compound_id": 3257371, "pref_name": "2,2,2-TRICHLORO-1-ETHOXYETHANOL", "inchikey": "DLHWKJDYXPNWAI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7Cl3O2/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3", "smiles": "ClC(Cl)(Cl)C(O)OCC"}, {"compound_id": 3194303, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(2,4-DIMETHYLPHENYL)-3-HYDROXY-", "inchikey": "VTPSNRIENVXKCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO2/c1-12-7-8-17(13(2)9-12)20-19(22)16-10-14-5-3-4-6-15(14)11-18(16)21/h3-11,21H,1-2H3,(H,20,22)", "smiles": "Cc1ccc(NC(=O)c2cc3c(cccc3)cc2O)c(C)c1"}, {"compound_id": 3247793, "pref_name": "1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUOROHEXANE-1-SULPHONYL CHLORIDE", "inchikey": "DVRQSALCLMEVIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6ClF13O2S/c7-23(21,22)6(19,20)4(14,15)2(10,11)1(8,9)3(12,13)5(16,17)18", "smiles": "O=[S](C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)Cl"}, {"compound_id": 3228685, "pref_name": "FURTRETHONIUM IODIDE", "inchikey": "YKASHPSKFYVZRC-UHFFFAOYSA-M", "inchi": "InChI=1/C8H14NO.HI/c1-9(2,3)7-8-5-4-6-10-8;/h4-6H,7H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].O1C=CC=C1C[N+](C)(C)C"}, {"compound_id": 3228076, "pref_name": "3-(2,2,3,3-TETRAFLUOROPROPOXY)PROPANE-1,2-DIOL", "inchikey": "LCNPYINHENVWOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10F4O3/c7-5(8)6(9,10)3-13-2-4(12)1-11/h4-5,11-12H,1-3H2", "smiles": "OCC(O)COCC(F)(F)C(F)F"}, {"compound_id": 3213565, "pref_name": "2-(1-METHYLALLYL)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "FZOJSMSNVKNZQH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O/c1-3-9(2)11-7-5-4-6-10(11)8-12/h3,5,7-11H,1,4,6H2,2H3", "smiles": "O=CC1CCC=CC1C(C=C)C"}, {"compound_id": 3209377, "pref_name": "PHENOL, 4-MERCAPTO-", "inchikey": "BXAVKNRWVKUTLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H", "smiles": "Oc1ccc(S)cc1"}, {"compound_id": 3458876, "pref_name": "2-(4-DIETHYLAMINO-PHENYL)-2-HYDROXY-INDAN-1,3-DIONE", "inchikey": "QDPSKNLBGDIWJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO3/c1-3-20(4-2)14-11-9-13(10-12-14)19(23)17(21)15-7-5-6-8-16(15)18(19)22/h5-12,23H,3-4H2,1-2H3", "smiles": "CCN(CC)c1ccc(cc1)C2(O)C(=O)c3ccccc3C2=O"}, {"compound_id": 3436957, "pref_name": "N,N-DIETHYL-N'-PHENYLPIPERAZINOUREA", "inchikey": "KUWGMZBAODFZOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3O/c1-3-16(4-2)15(19)18-12-10-17(11-13-18)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3", "smiles": "CCN(CC)C(=O)N1CCN(CC1)c2ccccc2"}, {"compound_id": 3205043, "pref_name": "GLYCEROL MONOMERCAPTOACETATE", "inchikey": "DOGJSOZYUGJVKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O4S/c6-1-4(7)2-9-5(8)3-10/h4,6-7,10H,1-3H2", "smiles": "OCC(O)COC(=O)CS"}, {"compound_id": 3216432, "pref_name": "BETA-PELTATIN", "inchikey": "HLBPOYVRLSXWJJ-PDSMFRHLSA-N", "inchi": "InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1", "smiles": "COC1=CC(=CC(OC)=C1OC)[C@H]1[C@@H]2[C@H](COC2=O)CC2=C(O)C3=C(OCO3)C=C12"}, {"compound_id": 3249958, "pref_name": "DIDECYLBENZENE", "inchikey": "FVEVOEHPSHPIOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H46/c1-3-5-7-9-11-13-15-17-21-25-23-19-20-24-26(25)22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22H2,1-2H3", "smiles": "CCCCCCCCCCc1c(CCCCCCCCCC)cccc1"}, {"compound_id": 2123681, "pref_name": "DIAZOXIDE", "inchikey": "GDLBFKVLRPITMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)", "smiles": "CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1"}, {"compound_id": 3195130, "pref_name": "P,P'-(PHENYLPHOSPHINYLIDENE)BISPHENOL", "inchikey": "FYXPKOPFEGFWHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15O3P/c19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13,19-20H", "smiles": "Oc1ccc(cc1)P(=O)(c1ccccc1)c1ccc(O)cc1"}, {"compound_id": 3244281, "pref_name": "BENZOXAZOLE, 2-CHLORO-", "inchikey": "BBVQDWDBTWSGHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H", "smiles": "Clc1nc2c(o1)cccc2"}, {"compound_id": 3212366, "pref_name": "ISOCARBOPHOS", "inchikey": "YFVOXLJXJBQDEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)", "smiles": "COP(N)(=S)Oc1ccccc1C(=O)OC(C)C"}, {"compound_id": 3210512, "pref_name": "PENTANE, 3-BROMO-", "inchikey": "VTOQFOCYBTVOJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Br/c1-3-5(6)4-2/h5H,3-4H2,1-2H3", "smiles": "CCC(Br)CC"}, {"compound_id": 3201205, "pref_name": "BRACCO 15000", "inchikey": "XQZXYNRDCRIARQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)", "smiles": "CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O"}, {"compound_id": 2126048, "pref_name": "BMS-986158", "inchikey": "KGERZPVQIRYWRK-GDLZYMKVSA-N", "inchi": "InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1", "smiles": "Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1"}, {"compound_id": 3457363, "pref_name": "4-(3-(4-(METHYLTHIO)PHENYL)-1-PHENYL-4,5-DIHYDRO-1HPYRAZOL-5-YL)-1,3-DIPHENYL-1H-PYRAZOLE", "inchikey": "BBOOCCVAEONVCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H26N4S/c1-36-27-19-17-23(18-20-27)29-21-30(35(32-29)26-15-9-4-10-16-26)28-22-34(25-13-7-3-8-14-25)33-31(28)24-11-5-2-6-12-24/h2-20,22,30H,21H2,1H3", "smiles": "CSc1ccc(cc1)C2=NN(C(C2)c3cn(nc3c4ccccc4)c5ccccc5)c6ccccc6"}, {"compound_id": 3247806, "pref_name": "TETRADECYL ISONONANOATE", "inchikey": "YALQPLPKVALUTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24)20-17-15-16-19-22(2)3/h22H,4-21H2,1-3H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CCCCCC(C)C"}, {"compound_id": 3241419, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 4 EO", "inchikey": "HEZHDXIJQPSERX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23-30-25-26-31-24-22-29-20-18-27/h27H,2-26H2,1H3", "smiles": "OCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3222645, "pref_name": "HYDROXY-DA-8164", "inchikey": "UJBLEAFWMWIAOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36N6O5S/c1-4-7-20-22-23(31(3)29-20)25(33)28-24(27-22)19-16-18(9-10-21(19)36-15-6-14-32)37(34,35)26-12-11-17-8-5-13-30(17)2/h9-10,16-17,26,32H,4-8,11-15H2,1-3H3,(H,27,28,33)", "smiles": "CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCCCO)S(=O)(=O)NCCC3CCCN3C)n2)n(C)n1"}, {"compound_id": 3457044, "pref_name": "6-(CYCLOPENTYLSULFONYL)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "FDUASUYUCFBKIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO5S2/c1-18(13,14)17-10-7-4-8-11(12-10)19(15,16)9-5-2-3-6-9/h4,7-9H,2-3,5-6H2,1H3", "smiles": "CS(=O)(=O)Oc1cccc(n1)S(=O)(=O)C2CCCC2"}, {"compound_id": 2123760, "pref_name": "DOXYLAMINE SUCCINATE", "inchikey": "KBAUFVUYFNWQFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O"}, {"compound_id": 3260472, "pref_name": "[D-ASP3]MC-LR", "inchikey": "VYEBKSHVYPDMQQ-MREVJOSWSA-N", "inchi": "InChI=1S/C48H72N10O12/c1-26(2)22-36-45(65)57-37(47(68)69)25-39(59)53-34(16-13-21-51-48(49)50)44(64)54-33(18-17-27(3)23-28(4)38(70-9)24-32-14-11-10-12-15-32)29(5)41(61)55-35(46(66)67)19-20-40(60)58(8)31(7)43(63)52-30(6)42(62)56-36/h10-12,14-15,17-18,23,26,28-30,33-38H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,52,63)(H,53,59)(H,54,64)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3215358, "pref_name": "2-(1-CYANO-1-METHYLETHYL)AZOCARBOXAMIDE", "inchikey": "CKSAKVMRQYOFBC-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8N4O/c1-5(2,3-6)9-8-4(7)10/h1-2H3,(H2,7,10)", "smiles": "N#CC(N=NC(=O)N)(C)C"}, {"compound_id": 3249306, "pref_name": "1H,1H,2H,2H-PERFLUORODECYLTRIETHOXYSILANE", "inchikey": "MLXDKRSDUJLNAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F17O3Si/c1-4-34-37(35-5-2,36-6-3)8-7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h4-8H2,1-3H3", "smiles": "CCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC"}, {"compound_id": 3456842, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-(METHYLTHIO)BENZOIC ACID", "inchikey": "QONYAODXPBSQLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O5S/c1-19-10-7-11(20-2)16-14(15-10)21-8-5-4-6-9(22-3)12(8)13(17)18/h4-7H,1-3H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2cccc(SC)c2C(=O)O)n1"}, {"compound_id": 3209958, "pref_name": "2-METHYLTETRADECYL METHACRYLATE", "inchikey": "YPJYXIKYLGKKLB-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36O2/c1-5-6-7-8-9-10-11-12-13-14-15-18(4)16-21-19(20)17(2)3/h18H,2,5-16H2,1,3-4H3", "smiles": "O=C(OCC(C)CCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3226432, "pref_name": "C.I. DISPERSE BLUE 7", "inchikey": "WHPNHQRWWMLKPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O6/c21-7-5-19-9-1-2-10(20-6-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,19-24H,5-8H2", "smiles": "OCCNc1ccc(NCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12"}, {"compound_id": 3443226, "pref_name": "1-TERT-BUTYL-4-OXO-7-(PIPERAZIN-1-YL)-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "YWGNBDNOUULNOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O3/c1-18(2,3)21-11-14(17(23)24)16(22)13-5-4-12(10-15(13)21)20-8-6-19-7-9-20/h4-5,10-11,19H,6-9H2,1-3H3,(H,23,24)", "smiles": "CC(C)(C)N1C=C(C(=O)O)C(=O)c2ccc(cc12)N3CCNCC3"}, {"compound_id": 3447796, "pref_name": "(E)-3-ACETYL-5-((1S,2R,4AR,8AR)-1,2,4A-TRIMETHYL-5-METHYLENEDECAHYDRONAPHTHALEN-1-YL)PENT-3-ENAL", "inchikey": "KHXANDYJGSZWSM-CVFHVZKVSA-N", "inchi": "InChI=1S/C21H32O2/c1-15-7-6-8-19-20(15,4)12-9-16(2)21(19,5)13-10-18(11-14-22)17(3)23/h10,14,16,19H,1,6-9,11-13H2,2-5H3/b18-10+/t16-,19+,20+,21+/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)[C@H](CCCC2=C)[C@@]1(C)C\\C=C(/CC=O)\\C(=O)C"}, {"compound_id": 3197996, "pref_name": "MUSK AMBRETTE", "inchikey": "SUAUILGSCPYJCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3", "smiles": "COc1c(c(C)c(cc1C(C)(C)C)N(=O)=O)N(=O)=O"}, {"compound_id": 3435562, "pref_name": "2-(4-CHLOROPHENYL)-5-(5-(2-NITROPHENYL)FURAN-2-YL)-1,3,4-OXADIAZOLE", "inchikey": "XBXQZXUJUKNMKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10ClN3O4/c19-12-7-5-11(6-8-12)17-20-21-18(26-17)16-10-9-15(25-16)13-3-1-2-4-14(13)22(23)24/h1-10H", "smiles": "[O-][N+](=O)c1ccccc1c2oc(cc2)c3oc(nn3)c4ccc(Cl)cc4"}, {"compound_id": 3237474, "pref_name": "3-HYDROXYISOBUTYRIC ACID", "inchikey": "DBXBTMSZEOQQDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)", "smiles": "CC(CO)C(O)=O"}, {"compound_id": 3449230, "pref_name": "4-ALLYL-2-METHOXYPHENYL 3-(4-HYDROXY-3-METHOXYPHENYL)ACRYLATE", "inchikey": "RCKHXDMEBCDOEC-DHZHZOJOSA-N", "inchi": "InChI=1S/C20H20O5/c1-4-5-14-7-10-17(19(13-14)24-3)25-20(22)11-8-15-6-9-16(21)18(12-15)23-2/h4,6-13,21H,1,5H2,2-3H3/b11-8+", "smiles": "COc1cc(\\C=C\\C(=O)Oc2ccc(CC=C)cc2OC)ccc1O"}, {"compound_id": 2124167, "pref_name": "HOMATROPINE METHYLBROMIDE", "inchikey": "FUFVKLQESJNNAN-RIMUKSHESA-M", "inchi": "InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1/t13-,14+,15+,16?;", "smiles": "C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2.[Br-]"}, {"compound_id": 3451365, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N-(2,4'-DIOXO-1-(PROP-2-YNYL)-1,2-DIHYDRO-3'H-SPIRO[INDOLE-3,2'-[1,3]THIAZOLIDIN]-3'-YL)PROPANAMIDE", "inchikey": "IPWOBTLDHXTOLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16Cl3N3O4S/c1-3-8-27-17-7-5-4-6-13(17)22(21(27)31)28(19(29)11-33-22)26-20(30)12(2)32-18-10-15(24)14(23)9-16(18)25/h1,4-7,9-10,12H,8,11H2,2H3,(H,26,30)", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN2C(=O)CSC23C(=O)N(CC#C)c4ccccc34"}, {"compound_id": 3218104, "pref_name": "POTASSIUM HYDROGENCARBONATE", "inchikey": "TYJJADVDDVDEDZ-UHFFFAOYSA-M", "inchi": "InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1", "smiles": "[K+].OC([O-])=O"}, {"compound_id": 3452138, "pref_name": "N-METHYL-N-(4-(4-(3-METHYL-1-PROPYLUREIDO)PIPERIDIN-1-YL)-2-PHENYLBUTYL)BENZENESULFONAMIDE", "inchikey": "HDQQTGJZTJLGQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H40N4O3S/c1-4-18-31(27(32)28-2)25-16-20-30(21-17-25)19-15-24(23-11-7-5-8-12-23)22-29(3)35(33,34)26-13-9-6-10-14-26/h5-14,24-25H,4,15-22H2,1-3H3,(H,28,32)", "smiles": "CCCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)NC"}, {"compound_id": 3437594, "pref_name": "(2R,3R,4S,5R)-2-(6-(5-HYDROXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "MNJPNTPHBLHSGS-LUKQQSODSA-N", "inchi": "InChI=1S/C20H23N5O5/c26-7-14-16(28)17(29)20(30-14)25-9-23-15-18(21-8-22-19(15)25)24-12-5-1-4-11-10(12)3-2-6-13(11)27/h2-3,6,8-9,12,14,16-17,20,26-29H,1,4-5,7H2,(H,21,22,24)/t12?,14-,16-,17-,20-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCc5c(O)cccc45)ncnc23"}, {"compound_id": 3437805, "pref_name": "DIMETHOXYETHYL-1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "AWBMTDDJCTVDBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N4O6S/c1-16-20(23(30)34-13-11-32-3)22(21(17(2)27-16)24(31)35-14-12-33-4)19-15-26-25(36-5)29(19)28-18-9-7-6-8-10-18/h6-10,15,22,27-28H,11-14H2,1-5H3", "smiles": "COCCOC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OCCOC)C"}, {"compound_id": 3213816, "pref_name": "1H-INDOLE-3-PROPYLAMINE", "inchikey": "OOIAXMPVZJKJHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7,12H2", "smiles": "NCCCc1c[nH]c2c1cccc2"}, {"compound_id": 3448376, "pref_name": "CARTAP HYDROCHLORIDE", "inchikey": "MSHXTAQSSIEBQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N3O2S2.ClH/c1-10(2)5(3-13-6(8)11)4-14-7(9)12;/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12);1H", "smiles": "Cl.CN(C)C(CSC(=O)N)CSC(=O)N"}, {"compound_id": 3456037, "pref_name": "METHYL 2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)NICOTINOYL(METHYL)CARBAMATE", "inchikey": "QCWNWRCZOXUKCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N6O8S/c1-22(16(25)30-4)13(23)9-6-5-7-17-12(9)31(26,27)21-15(24)20-14-18-10(28-2)8-11(19-14)29-3/h5-8H,1-4H3,(H2,18,19,20,21,24)", "smiles": "COC(=O)N(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 2128693, "pref_name": "VORAPAXAR", "inchikey": "ZBGXUVOIWDMMJE-QHNZEKIYSA-N", "inchi": "InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1", "smiles": "CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1"}, {"compound_id": 3195758, "pref_name": "1-(2-AMINOETHYL)-2-METHYL-5-NITROIMIDAZOLE DIHYDROCHLORIDE", "inchikey": "AZYQXHDJVHNBRE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10N4O2.2ClH/c1-5-8-4-6(10(11)12)9(5)3-2-7;;/h4H,2-3,7H2,1H3;2*1H", "smiles": "Cl.Cl.O=[N+]([O-])C1=CN=C(N1CCN)C"}, {"compound_id": 3238395, "pref_name": "2-NONANONE", "inchikey": "VKCYHJWLYTUGCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3", "smiles": "CCCCCCCC(C)=O"}, {"compound_id": 3210726, "pref_name": "IRON(2+) PALMITATE", "inchikey": "YNQVTHFOJBTQHC-UHFFFAOYSA-L", "inchi": "InChI=1/2C16H32O2.Fe/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2*2-15H2,1H3,(H,17,18);/q;;+2/p-2", "smiles": "[Fe+2].CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3426778, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(2,6-DICHLOROPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "UUYKNTFLYAPMIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23Cl2N7O/c1-2-3-11-23-31-35(24-21(27)9-6-10-22(24)28)26(36)34(23)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)25-29-32-33-30-25/h4-10,12-15H,2-3,11,16H2,1H3,(H,29,30,32,33)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5c(Cl)cccc5Cl"}, {"compound_id": 3244393, "pref_name": "1-METHYL-2-PHENOXYETHYLAMINE", "inchikey": "IKYFHRVPKIFGMH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3", "smiles": "O(C=1C=CC=CC1)CC(N)C"}, {"compound_id": 3444914, "pref_name": "N-(1-(4-METHOXYBENZYL)-3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(5-((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETAMIDE", "inchikey": "PFUGBBMTEHJYPT-WGARJPEWSA-N", "inchi": "InChI=1S/C30H25ClN4O4S2/c1-38-22-10-2-18(3-11-22)16-35-27(15-24(33-35)19-4-5-19)32-28(36)17-34-29(37)26(41-30(34)40)14-23-12-13-25(39-23)20-6-8-21(31)9-7-20/h2-3,6-15,19H,4-5,16-17H2,1H3,(H,32,36)/b26-14-", "smiles": "COc1ccc(Cn2nc(cc2NC(=O)CN3C(=S)S\\C(=C/c4oc(cc4)c5ccc(Cl)cc5)\\C3=O)C6CC6)cc1"}, {"compound_id": 3222269, "pref_name": "BENZENAMINE, 3,6-DINITRO-2-METHYL- (9CI)", "inchikey": "VVZWLLMSXCXIRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O4/c1-4-5(9(11)12)2-3-6(7(4)8)10(13)14/h2-3H,8H2,1H3", "smiles": "Cc1c(ccc(c1N)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3202452, "pref_name": "MG 28362", "inchikey": "PCGCUXHCEFYPOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C62H78N8O20S2/c1-61(2,41-87-53(77)15-13-49(73)83-37-43-9-5-23-63-33-43)57(89-55(79)19-17-51(75)85-39-45-11-7-25-65-35-45)59(81)69-27-21-47(71)67-29-31-91-92-32-30-68-48(72)22-28-70-60(82)58(90-56(80)20-18-52(76)86-40-46-12-8-26-66-36-46)62(3,4)42-88-54(78)16-14-50(74)84-38-44-10-6-24-64-34-44/h5-12,23-26,33-36,57-58H,13-22,27-32,37-42H2,1-4H3,(H,67,71)(H,68,72)(H,69,81)(H,70,82)", "smiles": "CC(C)(COC(=O)CCC(=O)OCc1cccnc1)C(OC(=O)CCC(=O)OCc2cccnc2)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(OC(=O)CCC(=O)OCc3cccnc3)C(C)(C)COC(=O)CCC(=O)OCc4cccnc4"}, {"compound_id": 3448109, "pref_name": "7-MESITYLDIHYDROPYRAZOLO[1,2-C][1,3,4]OXADIAZINE-6,8(1H,7H)-DIONE", "inchikey": "YPRDNCPJWDQOLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3/c1-9-6-10(2)12(11(3)7-9)13-14(18)16-4-5-20-8-17(16)15(13)19/h6-7,13H,4-5,8H2,1-3H3", "smiles": "Cc1cc(C)c(C2C(=O)N3CCOCN3C2=O)c(C)c1"}, {"compound_id": 3248899, "pref_name": "5-AMINOSALICYLIC ACID", "inchikey": "KBOPZPXVLCULAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)", "smiles": "Nc1ccc(O)c(c1)C(O)=O"}, {"compound_id": 3454124, "pref_name": "3-((1H-PYRAZOL-1-YL)METHYL)-N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "PTSPUABWLYEXKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N6O5S2/c1-25-11-8-12(26-2)18-14(17-11)19-15(22)20-28(23,24)13-10(4-7-27-13)9-21-6-3-5-16-21/h3-8H,9H2,1-2H3,(H2,17,18,19,20,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2Cn3cccn3)n1"}, {"compound_id": 3443654, "pref_name": "4-CYANO-3-PHENYL-1-OXO-1H, 5H-PYRIDO[1,2-A]BENZIMIDAZOLE-8-CARBOXYLIC ACID", "inchikey": "OVPBNMDGOFBOMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11N3O3/c20-10-14-13(11-4-2-1-3-5-11)9-17(23)22-16-8-12(19(24)25)6-7-15(16)21-18(14)22/h1-9,21H,(H,24,25)", "smiles": "OC(=O)c1ccc2NC3=C(C#N)C(=CC(=O)N3c2c1)c4ccccc4"}, {"compound_id": 3248600, "pref_name": "NOVIFLUMURON", "inchikey": "YTYGAJLZOJPJGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)", "smiles": "OC(N=C(O)c1c(F)cccc1F)=Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1F"}, {"compound_id": 3215885, "pref_name": "2,4,5-T PROPYLENE GLYCOL BUTYL ETHER ESTERS", "inchikey": "OFYUBGDUYQVZHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19Cl3O4/c1-3-4-5-20-10(2)8-22-15(19)9-21-14-7-12(17)11(16)6-13(14)18/h6-7,10H,3-5,8-9H2,1-2H3", "smiles": "CCCCOC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3209681, "pref_name": "HEPT-4-YN-2-OL", "inchikey": "CXVIEBMEWKSONY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O/c1-3-4-5-6-7(2)8/h7-8H,3,6H2,1-2H3", "smiles": "OC(C)CC#CCC"}, {"compound_id": 3240114, "pref_name": "3-(4'-BROMO[1,1'-BIPHENYL]-4-YL)-1,2,3,4-TETRAHYDRO-1-NAPHTHOL", "inchikey": "LGYMGAWTNGCUFA-UHFFFAOYSA-N", "inchi": "InChI=1/C22H19BrO/c23-20-11-9-16(10-12-20)15-5-7-17(8-6-15)19-13-18-3-1-2-4-21(18)22(24)14-19/h1-12,19,22,24H,13-14H2", "smiles": "BrC=1C=CC(=CC1)C2=CC=C(C=C2)C3CC=4C=CC=CC4C(O)C3"}, {"compound_id": 3230078, "pref_name": "ISATIN BIS-CRESOL", "inchikey": "ZEKCYPANSOJWDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO3/c1-13-11-15(7-9-19(13)24)22(16-8-10-20(25)14(2)12-16)17-5-3-4-6-18(17)23-21(22)26/h3-12,24-25H,1-2H3,(H,23,26)", "smiles": "Cc1c(O)ccc(c1)C1(C(=O)Nc2c1cccc2)c1cc(C)c(O)cc1"}, {"compound_id": 3455278, "pref_name": "3-(4-CHLOROBENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "CISAZNAIIRPJGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClF3N2O/c1-12-9-17(14-3-2-4-15(10-14)19(21,22)23)18(25-24-12)26-11-13-5-7-16(20)8-6-13/h2-10H,11H2,1H3", "smiles": "Cc1cc(c(OCc2ccc(Cl)cc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3241151, "pref_name": "DIGITALIN", "inchikey": "CKNOLMVLQUPVMU-YMMLYESFSA-N", "inchi": "InChI=1/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3", "smiles": "O=C1OCC(=C1)C2C(O)CC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6O)CCC5(C)C4CCC23C"}, {"compound_id": 3227739, "pref_name": "TRIMETHYLTIN SULPHATE", "inchikey": "NUMBJEPDYGRUNB-UHFFFAOYSA-M", "inchi": "InChI=1S/3CH3.H2O4S.Sn/c;;;1-5(2,3)4;/h3*1H3;(H2,1,2,3,4);/q;;;;+1/p-1", "smiles": "C[Sn](C)(C)|[O][S](O)(=O)=O"}, {"compound_id": 3215864, "pref_name": "2-[CHLORO(4-CHLOROPHENYL)METHYLENE]VALERALDEHYDE", "inchikey": "CMRGGSDHVDGWQE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12Cl2O/c1-2-3-10(8-15)12(14)9-4-6-11(13)7-5-9/h4-8H,2-3H2,1H3", "smiles": "O=CC(=C(Cl)C1=CC=C(Cl)C=C1)CCC"}, {"compound_id": 3259617, "pref_name": "TETRACOSYLOXIRANE", "inchikey": "VHAXNXDRZSLKOX-UHFFFAOYSA-N", "inchi": "InChI=1/C26H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-25-27-26/h26H,2-25H2,1H3", "smiles": "O1CC1CCCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3455680, "pref_name": "3-AMINO-3-(HYDROXYIMINO)-2-(METHOXYIMINO)-N-(5-METHYL-4,5-DIHYDROISOXAZOL-3-YL)PROPANAMIDE", "inchikey": "ZUBUCIYBXMXJHA-AWNIVKPZSA-N", "inchi": "InChI=1S/C8H13N5O4/c1-4-3-5(12-17-4)10-8(14)6(13-16-2)7(9)11-15/h4,15H,3H2,1-2H3,(H2,9,11)(H,10,12,14)/b13-6+", "smiles": "CO\\N=C(\\C(=O)NC1=NOC(C)C1)/C(=N/O)/N"}, {"compound_id": 3445364, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 2-CHLOROBENZOATE", "inchikey": "NKBQQRAEHRBRTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClNO4/c18-14-8-4-3-7-13(14)17(22)23-10-9-19-15(20)11-5-1-2-6-12(11)16(19)21/h1-8H,9-10H2", "smiles": "Clc1ccccc1C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3233660, "pref_name": "1,3,5,7-TETRAZOCINE, 1,5-DIACETYLOCTAHYDRO-3,7-DINITRO-", "inchikey": "KFZNAQUHJDVURZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N6O6/c1-7(15)9-3-11(13(17)18)5-10(8(2)16)6-12(4-9)14(19)20/h3-6H2,1-2H3", "smiles": "CC(=O)N1CN(CN(CN(C1)[N+](=O)[O-])C(=O)C)[N+](=O)[O-]"}, {"compound_id": 3214568, "pref_name": "CAPRYL METHICONE", "inchikey": "CIAZJIQGPOGZDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H50O2Si3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-26(8,22-24(2,3)4)23-25(5,6)7/h9-21H2,1-8H3", "smiles": "C[Si](O[Si](O[Si](C)(C)C)(CCCCCCCCCCCCCC)C)(C)C"}, {"compound_id": 3427959, "pref_name": "7-OXO-7-PHENYL-HEPTANOIC ACID HYDROXYAMIDE ", "inchikey": "IHUNPXAEVKBAPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO3/c15-12(11-7-3-1-4-8-11)9-5-2-6-10-13(16)14-17/h1,3-4,7-8,17H,2,5-6,9-10H2,(H,14,16)", "smiles": "ONC(=O)CCCCCC(=O)c1ccccc1"}, {"compound_id": 3207346, "pref_name": "2-PROPENOIC ACID, 2-[[(BUTYLAMINO)CARBONYL]OXY]ETHYL ESTER", "inchikey": "FLKHVLRENDBIDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO4/c1-3-5-6-11-10(13)15-8-7-14-9(12)4-2/h4H,2-3,5-8H2,1H3,(H,11,13)", "smiles": "CCCCNC(=O)OCCOC(=O)C=C"}, {"compound_id": 3261507, "pref_name": "2-BUTYLBENZOFURAN", "inchikey": "OVJKFJDEVKABNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h4-6,8-9H,2-3,7H2,1H3", "smiles": "CCCCc1cc2c(o1)cccc2"}, {"compound_id": 3218385, "pref_name": "METHYL 3,3-DIMETHYLBUTYRATE", "inchikey": "DXBOTVWRXLQVMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-7(2,3)5-6(8)9-4/h5H2,1-4H3", "smiles": "COC(=O)CC(C)(C)C"}, {"compound_id": 3224976, "pref_name": "DI-TERT-TETRADECYL DISULPHIDE", "inchikey": "PUZFDZFKIPUGSO-UHFFFAOYSA-N", "inchi": "InChI=1/C28H58S2/c1-19(23(5,6)7)25(11,12)21(3)27(15,16)29-30-28(17,18)22(4)26(13,14)20(2)24(8,9)10/h19-22H,1-18H3", "smiles": "S(SC(C)(C)C(C)C(C)(C)C(C)C(C)(C)C)C(C)(C)C(C)C(C)(C)C(C)C(C)(C)C"}, {"compound_id": 3438117, "pref_name": "N'-(4-HYDROXYBENZYLIDENE)-3-METHYLBENZOHYDRAZIDE", "inchikey": "QCRJLLMLXQAHOE-MHWRWJLKSA-N", "inchi": "InChI=1S/C15H14N2O2/c1-11-3-2-4-13(9-11)15(19)17-16-10-12-5-7-14(18)8-6-12/h2-10,18H,1H3,(H,17,19)/b16-10+", "smiles": "Cc1cccc(c1)C(=O)N\\N=C\\c2ccc(O)cc2"}, {"compound_id": 3448331, "pref_name": "8-(2,6-DIETHYL-4-METHYLPHENYL)-9-OXO-2,4,5,9-TETRAHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPIN-7-YL DIETHYLCARBAMATE", "inchikey": "DIZHVEFCTXDWFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33N3O4/c1-6-17-14-16(5)15-18(7-2)19(17)20-21(27)25-10-12-29-13-11-26(25)22(20)30-23(28)24(8-3)9-4/h14-15H,6-13H2,1-5H3", "smiles": "CCN(CC)C(=O)OC1=C(C(=O)N2CCOCCN12)c3c(CC)cc(C)cc3CC"}, {"compound_id": 3441437, "pref_name": "3,5-BIS-[1-(6-CHLORO-3-PYRIDINYLMETHYL)-2-NITROIMINOIMIDAZOLIDIN-3-YLMETHYL]PYRIDINE", "inchikey": "OKMFNMVAOMPGDC-UXPPBCCBSA-N", "inchi": "InChI=1S/C25H25Cl2N11O4/c26-22-3-1-18(12-29-22)14-33-5-7-35(24(33)31-37(39)40)16-20-9-21(11-28-10-20)17-36-8-6-34(25(36)32-38(41)42)15-19-2-4-23(27)30-13-19/h1-4,9-13H,5-8,14-17H2/b31-24+,32-25+", "smiles": "[O-][N+](=O)\\N=C\\1/N(Cc2ccc(Cl)nc2)CCN1Cc3cncc(CN4CCN(Cc5ccc(Cl)nc5)/C/4=N\\[N+](=O)[O-])c3"}, {"compound_id": 3250578, "pref_name": "5-CHLOROMETHYLOXAZOLIDIN-2-ONE", "inchikey": "FNOZCEQRXKPZEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6ClNO2/c5-1-3-2-6-4(7)8-3/h3H,1-2H2,(H,6,7)", "smiles": "O=C1OC(CCl)CN1"}, {"compound_id": 3450506, "pref_name": "7-(2-CHLOROPHENYL)-3-((TETRAHYDRO-2H-PYRAN-2-YLOXY)METHYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOLE", "inchikey": "PGOTUIRGMIUINB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClNO4/c19-14-6-2-1-5-12(14)18-17-13(8-10-22-18)15(24-20-17)11-23-16-7-3-4-9-21-16/h1-2,5-6,16,18H,3-4,7-11H2", "smiles": "Clc1ccccc1C2OCCc3c(COC4CCCCO4)onc23"}, {"compound_id": 3231957, "pref_name": "DIMETHYL[3-[(2-METHYL-1-OXOALLYL)AMINO]PROPYL]-3-SULPHOPROPYLAMMONIUM HYDROXIDE", "inchikey": "DQHTXJNVTIBYSA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24N2O4S.H2O/c1-11(2)12(15)13-7-5-8-14(3,4)9-6-10-19(16,17)18;/h1,5-10H2,2-4H3,(H-,13,15,16,17,18);1H2", "smiles": "[OH-].O=C(NCCC[N+](C)(C)CCCS(=O)(=O)O)C(=C)C"}, {"compound_id": 3195249, "pref_name": "3-HYDROXY-2,2-BIS(((1-OXOALLYL)OXY)METHYL)PROPYL AZIRIDINE-1-PROPIONATE", "inchikey": "GVBDDZNAFQDZPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO7/c1-3-13(19)22-10-16(9-18,11-23-14(20)4-2)12-24-15(21)5-6-17-7-8-17/h3-4,18H,1-2,5-12H2", "smiles": "OCC(COC(=O)CCN1CC1)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3237480, "pref_name": "1-IODODODECANE", "inchikey": "GCDPERPXPREHJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25I/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3", "smiles": "CCCCCCCCCCCCI"}, {"compound_id": 3210751, "pref_name": "ISOPROPYL 4-OXO-4-[(TRIBUTYLSTANNYL)OXY]BUTYRATE", "inchikey": "KOXHYDFHHIYRTI-UHFFFAOYSA-M", "inchi": "InChI=1/C7H12O4.3C4H9.Sn/c1-5(2)11-7(10)4-3-6(8)9;3*1-3-4-2;/h5H,3-4H2,1-2H3,(H,8,9);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC19H38O4Sn/c1-6-9-14-24(15-10-7-2,16-11-8-3)23-19(21)13-12-18(20)22-17(4)5/h17H,6-16H2,1-5H3", "smiles": "O=C(OC(C)C)CCC(=O)O[Sn](CCCC)(CCCC)CCCC"}, {"compound_id": 3438513, "pref_name": "(S)-N1-(2-(HYDROXYAMINO)-2-OXOETHYL)-N1-ISOPENTYL-N2-(5-METHYL-1,3,4-THIADIAZOL-2-YL)PYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "DGPQUJUPSUCAGH-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H26N6O4S/c1-10(2)6-8-21(9-13(23)20-26)16(25)22-7-4-5-12(22)14(24)17-15-19-18-11(3)27-15/h10,12,26H,4-9H2,1-3H3,(H,20,23)(H,17,19,24)/t12-/m0/s1", "smiles": "CC(C)CCN(CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)Nc2nnc(C)s2"}, {"compound_id": 3450686, "pref_name": "N'-(DIPHENYLMETHYLENE)-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "DYRGFQULAPWNTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N4O/c30-25(22-15-20-19-13-7-8-14-21(19)27-23(20)16-26-22)29-28-24(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,27H,(H,29,30)", "smiles": "O=C(NN=C(c1ccccc1)c2ccccc2)c3cc4c(cn3)[nH]c5ccccc45"}, {"compound_id": 2123125, "pref_name": "AZLOCILLIN SODIUM", "inchikey": "UVOCNBWUHNCKJM-XFAPPKAWSA-M", "inchi": "InChI=1S/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]"}, {"compound_id": 3245825, "pref_name": "THIOPHENYL ACETATE", "inchikey": "WBISVCLTLBMTDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3", "smiles": "CC(=O)Sc1ccccc1"}, {"compound_id": 3249327, "pref_name": "NISOBAMATE", "inchikey": "CBDPCXYQNVDTMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)", "smiles": "CCC(C)C(C)(COC(N)=O)COC(=O)NC(C)C"}, {"compound_id": 3437949, "pref_name": "3-(4-METHOXYBENZYLIDENE)-2-(4-METHOXYPHENYL)CHROMAN-4-ONE", "inchikey": "BZDYQRSBPLUBTP-RCCKNPSSSA-N", "inchi": "InChI=1S/C24H20O4/c1-26-18-11-7-16(8-12-18)15-21-23(25)20-5-3-4-6-22(20)28-24(21)17-9-13-19(27-2)14-10-17/h3-15,24H,1-2H3/b21-15+", "smiles": "COc1ccc(\\C=C/2\\C(Oc3ccccc3C2=O)c4ccc(OC)cc4)cc1"}, {"compound_id": 3248861, "pref_name": "[1-(CHLOROCARBONYL)CYCLOHEXYL]AMMONIUM CHLORIDE", "inchikey": "SECQGFHGEVFPTK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12ClNO.ClH/c8-6(10)7(9)4-2-1-3-5-7;/h1-5,9H2;1H", "smiles": "[Cl-].O=C(Cl)C1([NH3+])CCCCC1"}, {"compound_id": 3202650, "pref_name": "8,8-DIMETHYL-3-[(2-PROPYLPENTANOYL)OXY]-8-AZONIABICYCLO[3.2.1]OCTANE", "inchikey": "XGGHHHBGPSNXFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1", "smiles": "CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C"}, {"compound_id": 3211231, "pref_name": "4-METHYLNONAN-1-OIC ACID", "inchikey": "WQTZCQIRCYSUBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)", "smiles": "O=C(O)CCC(C)CCCCC"}, {"compound_id": 3429031, "pref_name": "{3-[4-AMINO-5-(3-METHOXY-PHENYL)-PYRROLO[2,3-D]PYRIMIDIN-7-YL]-PHENYL}-METHANOL ", "inchikey": "DHKJMXHLKKNTKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4O2/c1-26-16-7-3-5-14(9-16)17-10-24(15-6-2-4-13(8-15)11-25)20-18(17)19(21)22-12-23-20/h2-10,12,25H,11H2,1H3,(H2,21,22,23)", "smiles": "COc1cccc(c1)c2cn(c3cccc(CO)c3)c4ncnc(N)c24"}, {"compound_id": 3224748, "pref_name": "17\u00df-HYDROXYANDROST-4-ENE-3-ONE BUTYRATE", "inchikey": "OMPTUWYLCDEFSJ-WAUHAFJUSA-N", "inchi": "InChI=1/C23H34O3/c1-4-5-21(25)26-20-9-8-18-17-7-6-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h14,17-20H,4-13H2,1-3H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)CCC"}, {"compound_id": 3457616, "pref_name": "2-(5-(3-(4-(BENZO[D]THIAZOL-2-YL)PIPERAZIN-1-YL)PROPYLTHIO)-1,3,4-OXADIAZOL-2-YL)-N-PHENYLACETAMIDE", "inchikey": "DRPKTICFODHOQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6O2S2/c31-22(18-7-2-1-3-8-18)25-17-21-27-28-24(32-21)33-16-6-11-29-12-14-30(15-13-29)23-26-19-9-4-5-10-20(19)34-23/h1-5,7-10H,6,11-17H2,(H,25,31)", "smiles": "O=C(NCc1oc(SCCCN2CCN(CC2)c3nc4ccccc4s3)nn1)c5ccccc5"}, {"compound_id": 3226535, "pref_name": "HEXANOIC ACID, 2-ETHYL-, OCTADECYL ESTER", "inchikey": "PIUVNPNBPWVVKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-26(27)25(6-3)23-8-5-2/h25H,4-24H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC"}, {"compound_id": 3224569, "pref_name": "2-[5-(4-HYDROXYPHENYL)-3,6-DIOXOPIPERAZIN-2-YL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID", "inchikey": "IIZCCQJEPBWGJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24)", "smiles": "CC1(C)SC(NC1C(O)=O)C1NC(=O)C(NC1=O)c1ccc(O)cc1"}, {"compound_id": 3460812, "pref_name": "(E)-3-(2,4-DIMETHOXYPHENYL)-1-(1H-PYRROL-2-YL)PROP-2-EN-1-ONE", "inchikey": "LSBMYKIAIHFUIH-SOFGYWHQSA-N", "inchi": "InChI=1S/C15H15NO3/c1-18-12-7-5-11(15(10-12)19-2)6-8-14(17)13-4-3-9-16-13/h3-10,16H,1-2H3/b8-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc[nH]2)c(OC)c1"}, {"compound_id": 3252369, "pref_name": "DISODIUM 1,4-DIHYDROANTHRACENE-9,10-DIOLATE", "inchikey": "YTHBSUMSWZZXCB-UHFFFAOYSA-L", "inchi": "InChI=1/C14H12O2.2Na/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;;/h1-6,15-16H,7-8H2;;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]c1c2CC=CCc2c([O-])c3ccccc13"}, {"compound_id": 3248082, "pref_name": "TRIMETHYLVINYLSILANE", "inchikey": "KJXJKBSJOFRRBT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12Si/c1-4(2)5(3)6/h1-3,6H3", "smiles": "C(=C(C)[SiH3])(C)C"}, {"compound_id": 3429389, "pref_name": "2-(2-METHOXYPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "JEISZCMGVRLHJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c1-18-15-10-6-5-9-13(15)16-17-14(11-19-16)12-7-3-2-4-8-12/h2-10,14H,11H2,1H3", "smiles": "COc1ccccc1C2=NC(CO2)c3ccccc3"}, {"compound_id": 3233171, "pref_name": "BIS(2-HYDROXYOCTADECYL) HYDROGEN PHOSPHATE", "inchikey": "MWYSDMPRHDTUPB-UHFFFAOYSA-N", "inchi": "InChI=1/C36H75O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(37)33-41-43(39,40)42-34-36(38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34H2,1-2H3,(H,39,40)", "smiles": "O=P(O)(OCC(O)CCCCCCCCCCCCCCCC)OCC(O)CCCCCCCCCCCCCCCC"}, {"compound_id": 3460448, "pref_name": "N-(6-((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)PYRIDIN-3-YL)NICOTINAMIDE", "inchikey": "AHEKTMBHDWWTMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O4/c1-13-9-20(25)28-18-10-16(5-6-17(13)18)27-19-7-4-15(12-23-19)24-21(26)14-3-2-8-22-11-14/h2-12H,1H3,(H,24,26)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)c4cccnc4)cn3)ccc12"}, {"compound_id": 3458102, "pref_name": "6,7,8,9-TETRAHYDRO-2-METHYL-5-PHENYLPYRIMIDO[4,5-B]QUINOLIN-4(3H,5H,10H)-ONE", "inchikey": "BGQTWDVAOZGGNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O/c1-11-19-17-16(18(22)20-11)15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)21-17/h2-4,7-8,15H,5-6,9-10H2,1H3,(H2,19,20,21,22)", "smiles": "CC1=NC2=C(C(C3=C(CCCC3)N2)c4ccccc4)C(=O)N1"}, {"compound_id": 3236161, "pref_name": "PROPAZOLE", "inchikey": "XYWJNTOURDMTPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)CCc1[nH]c2ccccc2n1"}, {"compound_id": 3220672, "pref_name": "O-ISOBUTYLTOLUENE", "inchikey": "XNMPJDZAHSMAMN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16/c1-9(2)8-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3", "smiles": "C=1C=CC(=C(C1)C)CC(C)C"}, {"compound_id": 2123739, "pref_name": "DOLUTEGRAVIR SODIUM", "inchikey": "UGWJRRXTMKRYNK-VSLILLSYSA-M", "inchi": "InChI=1S/C20H19F2N3O5.Na/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22;/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28);/q;+1/p-1/t10-,15+;/m1./s1", "smiles": "C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+]"}, {"compound_id": 3449095, "pref_name": "5-FLUOROIMIDACLOPRID", "inchikey": "MPZGGXWUKCTBTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClFN5O2/c10-8-7(11)3-6(4-13-8)5-15-2-1-12-9(15)14-16(17)18/h3-4H,1-2,5H2,(H,12,14)", "smiles": "[O-][N+](=O)\\N=C/1\\NCCN1Cc2cnc(Cl)c(F)c2"}, {"compound_id": 3196399, "pref_name": "2-AMINO-5-BROMO-3-METHYLPYRIDINE", "inchikey": "KBLGGRWUEVCNPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7BrN2/c1-4-2-5(7)3-9-6(4)8/h2-3H,1H3,(H2,8,9)", "smiles": "Cc1cc(Br)cnc1N"}, {"compound_id": 3220365, "pref_name": "2-UNDECANOL, 2-ACETATE", "inchikey": "HABRKYMFOVMIBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12(2)15-13(3)14/h12H,4-11H2,1-3H3", "smiles": "CCCCCCCCCC(C)OC(C)=O"}, {"compound_id": 2322213, "pref_name": "CILASTATIN SODIUM", "inchikey": "QXPBTTUOVWMPJN-QBNHLFMHSA-M", "inchi": "InChI=1S/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m1./s1", "smiles": "CC1(C)C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@H](N)C(=O)O)C(=O)[O-].[Na+]"}, {"compound_id": 3429260, "pref_name": "INDOXACARB", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "inchi": "InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1", "smiles": "COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c4ccc(OC(F)(F)F)cc4"}, {"compound_id": 3207670, "pref_name": "3,4-DIMETHYLBENZOPHENONE", "inchikey": "JENOLWCGNVWTJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O/c1-11-8-9-14(10-12(11)2)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3", "smiles": "Cc1ccc(cc1C)C(=O)c1ccccc1"}, {"compound_id": 3253767, "pref_name": "3-[3-(BENZENESULFONAMIDO)-5-HYDROXY-2-BICYCLO[2.2.1]HEPTANYL]PROPANOIC ACID", "inchikey": "DGOAQJDQQGMUKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO5S/c18-14-9-10-8-13(14)16(12(10)6-7-15(19)20)17-23(21,22)11-4-2-1-3-5-11/h1-5,10,12-14,16-18H,6-9H2,(H,19,20)", "smiles": "c1ccc(cc1)S(=O)(=O)NC1C(CCC(=O)O)C2CC1C(C2)O"}, {"compound_id": 3198074, "pref_name": "1,2,3,4-TETRAHYDRO-1-METHYLNAPHTHALEN-2-ONE", "inchikey": "VGZQKUJGVYFKBP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h2-5,8H,6-7H2,1H3", "smiles": "O=C1CCC=2C=CC=CC2C1C"}, {"compound_id": 3236267, "pref_name": "NICOTINALDEHYDE O-PROPYLOXIME", "inchikey": "QNBOLLYOPCWBRB-DHZHZOJOSA-N", "inchi": "InChI=1/C9H12N2O/c1-2-6-12-11-8-9-4-3-5-10-7-9/h3-5,7-8H,2,6H2,1H3", "smiles": "N(OCCC)=CC=1C=NC=CC1"}, {"compound_id": 3232925, "pref_name": "4-NONYL-2,6-BIS(1-PHENYLETHYL)PHENOL", "inchikey": "WOSYWGAMXWGRBI-UHFFFAOYSA-N", "inchi": "InChI=1/C31H40O/c1-4-5-6-7-8-9-12-17-26-22-29(24(2)27-18-13-10-14-19-27)31(32)30(23-26)25(3)28-20-15-11-16-21-28/h10-11,13-16,18-25,32H,4-9,12,17H2,1-3H3", "smiles": "OC=1C(=CC(=CC1C(C=2C=CC=CC2)C)CCCCCCCCC)C(C=3C=CC=CC3)C"}, {"compound_id": 3434991, "pref_name": "1-[(3R)-3-P-TOLYLHEPTYL]-1H-1,2,4-TRIAZOLE", "inchikey": "YVBGZEAQOXYMBE-OAHLLOKOSA-N", "inchi": "InChI=1S/C16H23N3/c1-3-4-5-15(10-11-19-13-17-12-18-19)16-8-6-14(2)7-9-16/h6-9,12-13,15H,3-5,10-11H2,1-2H3/t15-/m1/s1", "smiles": "CCCC[C@H](CCn1cncn1)c2ccc(C)cc2"}, {"compound_id": 3210438, "pref_name": "3,6-DIHYDROXYPHTHALIMIDE", "inchikey": "RTVQVYVJANLNSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO4/c10-3-1-2-4(11)6-5(3)7(12)9-8(6)13/h1-2,10-11H,(H,9,12,13)", "smiles": "Oc1c2C(=O)NC(=O)c2c(O)cc1"}, {"compound_id": 2124880, "pref_name": "PALIPERIDONE", "inchikey": "PMXMIIMHBWHSKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3", "smiles": "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O"}, {"compound_id": 3211796, "pref_name": "POTASSIUM HEXADECYL HYDROGEN PHOSPHATE", "inchikey": "RMGVATURDVPNOZ-UHFFFAOYSA-M", "inchi": "InChI=1/C16H35O4P.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H2,17,18,19);/q;+1/p-1", "smiles": "[K+].[O-]P(O)(=O)OCCCCCCCCCCCCCCCC"}, {"compound_id": 3203637, "pref_name": "8-TERT-BUTYL-4,6-DIMETHYL-2-BENZOPYRONE", "inchikey": "SIOLFBILQBRZOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O2/c1-9-6-11-10(2)8-13(16)17-14(11)12(7-9)15(3,4)5/h6-8H,1-5H3", "smiles": "Cc1cc2C(=CC(=O)Oc2c(c1)C(C)(C)C)C"}, {"compound_id": 3253476, "pref_name": "(PERFLUOROOCTADECYL)ETHYL 2-PROPENOATE", "inchikey": "FXIGCVJVDAFVIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H7F37O2/c1-2-5(61)62-4-3-6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)18(48,49)19(50,51)20(52,53)21(54,55)22(56,57)23(58,59)60/h2H,1,3-4H2", "smiles": "C(OC(C=C)=O)CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3200468, "pref_name": "BENZENEMETHANAMINE, 2,5-DIMETHYL-", "inchikey": "LUJNPFWZXIGIPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6,10H2,1-2H3", "smiles": "Cc1cc(C[NH3+])c(C)cc1"}, {"compound_id": 3445576, "pref_name": "(2,4-DICHLOROPHENYL)(MORPHOLINO)METHANETHIONE", "inchikey": "XRWNHKLBYCWMRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11Cl2NOS/c12-8-1-2-9(10(13)7-8)11(16)14-3-5-15-6-4-14/h1-2,7H,3-6H2", "smiles": "Clc1ccc(C(=S)N2CCOCC2)c(Cl)c1"}, {"compound_id": 3231555, "pref_name": "1H-INDOLE, 1-METHYL-", "inchikey": "BLRHMMGNCXNXJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3", "smiles": "Cn1ccc2c1cccc2"}, {"compound_id": 3232087, "pref_name": "8-AZABICYCLO[3.2.1]OCTANE-1,2,3-TRIOL (CALYSTEGINE A3)", "inchikey": "XOCBOVUINUHZJA-RKXXOXFUSA-N", "inchi": "InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6-,7?/m1/s1", "smiles": "C1C[C@]2([C@H]([C@@H](CC1N2)O)O)O"}, {"compound_id": 3236938, "pref_name": "2-CHLORO-10-(3-CHLOROPROPYL)-10H-PHENOTHIAZINE", "inchikey": "SGWITRIKWQUYGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2NS/c16-8-3-9-18-12-4-1-2-5-14(12)19-15-7-6-11(17)10-13(15)18/h1-2,4-7,10H,3,8-9H2", "smiles": "ClCCCN1c2cc(Cl)ccc2Sc2c1cccc2"}, {"compound_id": 3446781, "pref_name": "N-(3,4-DIMETHOXYBENZYL)-4-(HEPTYLOXY)-2-HYDROXYBENZAMIDE", "inchikey": "RRKXUECAAPAJDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31NO5/c1-4-5-6-7-8-13-29-18-10-11-19(20(25)15-18)23(26)24-16-17-9-12-21(27-2)22(14-17)28-3/h9-12,14-15,25H,4-8,13,16H2,1-3H3,(H,24,26)", "smiles": "CCCCCCCOc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)c(O)c1"}, {"compound_id": 3437541, "pref_name": "METHYL 2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)-3-(4-METHOXYPHENYL)ACRYLATE", "inchikey": "TVPGKEMYCUUPTJ-HZHRSRAPSA-N", "inchi": "InChI=1S/C27H23NO6S/c1-32-20-9-3-17(4-10-20)15-23(26(30)33-2)19-7-13-22(14-8-19)34-21-11-5-18(6-12-21)16-24-25(29)28-27(31)35-24/h3-15,24H,16H2,1-2H3,(H,28,29,31)/b23-15+", "smiles": "COC(=O)\\C(=C\\c1ccc(OC)cc1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3431750, "pref_name": "1-(2-HYDROXY-3-(4-O-TOLYLPIPERAZIN-1-YL)PROPYL)-3,3-DIPHENYLPYRROLIDIN-2-ONE", "inchikey": "PMNUNIWMBSNCGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H35N3O2/c1-24-10-8-9-15-28(24)32-20-18-31(19-21-32)22-27(34)23-33-17-16-30(29(33)35,25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-15,27,34H,16-23H2,1H3", "smiles": "Cc1ccccc1N2CCN(CC(O)CN3CCC(C3=O)(c4ccccc4)c5ccccc5)CC2"}, {"compound_id": 3431641, "pref_name": "4-(3-NITROPHENYL)-3,5-BIS(CARBOMETHOXY)-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE", "inchikey": "MCTRZKAKODSRLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-6-5-7-12(8-11)19(22)23/h5-8,15,18H,1-4H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C"}, {"compound_id": 3444638, "pref_name": "9,9'-(1,4-PHENYLENE)BIS(10-(4-CHLOROPHENYL)-3,3,6,6-TETRAMETHYL-3,4,6,7-TETRAHYDROACRIDINE-1,8(2H,5H,9H,10H)-DIONE)", "inchikey": "MKLHZUUYQFAOEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H54Cl2N2O4/c1-49(2)21-35-45(39(57)25-49)43(46-36(22-50(3,4)26-40(46)58)55(35)33-17-13-31(53)14-18-33)29-9-11-30(12-10-29)44-47-37(23-51(5,6)27-41(47)59)56(34-19-15-32(54)16-20-34)38-24-52(7,8)28-42(60)48(38)44/h9-20,43-44H,21-28H2,1-8H3", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C3=C(C2c4ccc(cc4)C5C6=C(CC(C)(C)CC6=O)N(C7=C5C(=O)CC(C)(C)C7)c8ccc(Cl)cc8)C(=O)CC(C)(C)C3)c9ccc(Cl)cc9"}, {"compound_id": 3239038, "pref_name": "PERFLUORONONANOIC ACID (PFNA)", "inchikey": "UZUFPBIDKMEQEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)", "smiles": "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3439419, "pref_name": "N-[2-(4-METHOXY-PHENYL)-5-(3-NITRO-BENZYLIDENE)-4-OXOTHIAZOLIDIN-3-YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "DKUYJXVSQRAVNE-DIBXZPPDSA-N", "inchi": "InChI=1S/C30H23N3O5S/c1-38-26-16-14-24(15-17-26)30-32(29(35)27(39-30)19-20-6-5-9-25(18-20)33(36)37)31-28(34)23-12-10-22(11-13-23)21-7-3-2-4-8-21/h2-19,30H,1H3,(H,31,34)/b27-19-", "smiles": "COc1ccc(cc1)C2S\\C(=C/c3cccc(c3)[N+](=O)[O-])\\C(=O)N2NC(=O)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3247235, "pref_name": "3,7-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE", "inchikey": "OLPSAOWBSPXZEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3", "smiles": "CC12CCC(CC1=CC(C1C3CCC(=O)C3(C)CCC21)O)O"}, {"compound_id": 3229655, "pref_name": "3-(6-METHOXY-1,4-DIMETHYL-9H-CARBAZOL-2-YL)ACRYLOYL AZIDE", "inchikey": "SPTZTMIQISNNNL-QPJJXVBHSA-N", "inchi": "InChI=1/C18H16N4O2/c1-10-8-12(4-7-16(23)21-22-19)11(2)18-17(10)14-9-13(24-3)5-6-15(14)20-18/h4-9,20H,1-3H3", "smiles": "[N-]=[N+]=NC(=O)C=CC=1C=C(C=2C3=CC(OC)=CC=C3NC2C1C)C"}, {"compound_id": 3432318, "pref_name": "METHYL SYRINGATE", "inchikey": "KACHFMOHOPLTNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3", "smiles": "COC(=O)c1cc(OC)c(OC)c(OC)c1"}, {"compound_id": 3196665, "pref_name": "RHAMNETIN", "inchikey": "JGUZGNYPMHHYRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3", "smiles": "COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O"}, {"compound_id": 3428180, "pref_name": "5-(7-HYDROXYCHROMAN-2-YL)-3-(3-METHYLBUT-2-ENYL)BENZENE-1,2-DIOL ", "inchikey": "MSTNVJDHQJXVFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22O4/c1-12(2)3-4-14-9-15(10-17(22)20(14)23)18-8-6-13-5-7-16(21)11-19(13)24-18/h3,5,7,9-11,18,21-23H,4,6,8H2,1-2H3", "smiles": "CC(=CCc1cc(cc(O)c1O)C2CCc3ccc(O)cc3O2)C"}, {"compound_id": 3212925, "pref_name": "2-OXOOCTANENITRILE", "inchikey": "PUWGZJVZERGZMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO/c1-2-3-4-5-6-8(10)7-9/h2-6H2,1H3", "smiles": "CCCCCCC(=O)C#N"}, {"compound_id": 2322342, "pref_name": "PALOSURAN", "inchikey": "WYJCYXOCHXWTHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30)", "smiles": "Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1"}, {"compound_id": 2125537, "pref_name": "TRIMETREXATE GLUCURONATE", "inchikey": "DQOGWKZQQBYYMW-LQGIGNHCSA-N", "inchi": "InChI=1S/C19H23N5O3.C6H10O7/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1-4,6-9,12H,(H,10,11)/t;1-,2-,3+,4-,6-/m.0/s1", "smiles": "COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3455552, "pref_name": "2-CHLORO-N-(2,2-DIETHOXYETHYL)-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "CNWVXAAFUIXIRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClNO3/c1-5-22-17(23-6-2)13-20(16(21)12-19)18(14(3)4)15-10-8-7-9-11-15/h7-11,17H,5-6,12-13H2,1-4H3", "smiles": "CCOC(CN(C(=O)CCl)C(=C(C)C)c1ccccc1)OCC"}, {"compound_id": 3241768, "pref_name": "[[(1,1-DIMETHYLPENT-4-EN-2-YNYL)OXY]METHYL]OXIRANE", "inchikey": "YQJCMJPWVZEDPX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c1-4-5-6-10(2,3)12-8-9-7-11-9/h4,9H,1,7-8H2,2-3H3", "smiles": "C(#CC(OCC1OC1)(C)C)C=C"}, {"compound_id": 3218824, "pref_name": "N,N-DIETHYL-3-OXOBUTYRAMIDE", "inchikey": "NTMXFHGYWJIAAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h4-6H2,1-3H3", "smiles": "CCN(CC)C(=O)CC(C)=O"}, {"compound_id": 3204244, "pref_name": "3-(M-HYDROXYPHENYL)-DL-ALANINE", "inchikey": "JZKXXXDKRQWDET-QMMMGPOBSA-N", "inchi": "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)", "smiles": "O=C(O)C(N)CC=1C=CC=C(O)C1"}, {"compound_id": 3448254, "pref_name": "METHYL 8-(1-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YL)ETHOXY)OCTANOATE", "inchikey": "FPMDXOCIAGUJBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26Cl2N2O3/c1-26-20(25)7-5-3-2-4-6-12-27-19(14-24-11-10-23-15-24)17-9-8-16(21)13-18(17)22/h8-11,13,15,19H,2-7,12,14H2,1H3", "smiles": "COC(=O)CCCCCCCOC(Cn1ccnc1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3194358, "pref_name": "HEXAMETHYLDISILATHIANE", "inchikey": "RLECCBFNWDXKPK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H18SSi2/c1-8(2,3)7-9(4,5)6/h1-6H3", "smiles": "S([Si](C)(C)C)[Si](C)(C)C"}, {"compound_id": 3226733, "pref_name": "2,5-DICHLORO-1,4-DIETHOXYBENZENE", "inchikey": "FPPRAMDVWJLFCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Cl2O2/c1-3-13-9-5-8(12)10(14-4-2)6-7(9)11/h5-6H,3-4H2,1-2H3", "smiles": "CCOc1cc(Cl)c(OCC)cc1Cl"}, {"compound_id": 3223853, "pref_name": "CIS-1,2,3,6-TETRAHYDROPHTHALIMIDE", "inchikey": "CIFFBTOJCKSRJY-OLQVQODUSA-N", "inchi": "InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/t5-,6+", "smiles": "O=C1NC(=O)[C@@H]2[C@H]1C/C=CC2"}, {"compound_id": 3194698, "pref_name": "DIOLEYL HYDROGEN PHOSPHATE", "inchikey": "WFFZELZOEWLYNK-CLFAGFIQSA-N", "inchi": "InChI=1/C36H71O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H,37,38)", "smiles": "O=P(O)(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3454054, "pref_name": "N-(3,5-DICHLORO-4-HYDROXYPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "YWNSKAAHKKGMDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2O2/c1-2-15-13-5-12-6-3-7(10)9(14)8(11)4-6/h3-5,14H,2H2,1H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(O)c(Cl)c1"}, {"compound_id": 3200328, "pref_name": "OHMEFENTANYL", "inchikey": "FRPRNNRJTCONEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3", "smiles": "CCC(=O)N(C1CCN(CC1C)CC(C2=CC=CC=C2)O)C3=CC=CC=C3"}, {"compound_id": 2320821, "pref_name": "METRIZOIC ACID", "inchikey": "GGGDNPWHMNJRFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)", "smiles": "CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I"}, {"compound_id": 3233203, "pref_name": "4-CHLOROBENZYLMETHYL SULFONE", "inchikey": "IEXKUYLCGVQZOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClN3OS/c1-27-19-13-11-16(12-14-19)21-24-25-22(26(21)18-8-3-2-4-9-18)28-15-17-7-5-6-10-20(17)23/h2-14H,15H2,1H3", "smiles": "COc1ccc(cc1)c2nnc(SCc3ccccc3Cl)n2c4ccccc4"}, {"compound_id": 3228912, "pref_name": "2-[2-[2-(2,6-DICHLORO-4-SULFOOXYANILINO)PHENYL]ACETYL]OXYACETIC ACID", "inchikey": "ZAQMXKOBGNZADV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl2NO8S/c17-11-6-10(27-28(23,24)25)7-12(18)16(11)19-13-4-2-1-3-9(13)5-15(22)26-8-14(20)21/h1-4,6-7,19H,5,8H2,(H,20,21)(H,23,24,25)", "smiles": "c1ccc(c(c1)CC(=O)OCC(=O)O)Nc1c(cc(cc1Cl)OS(=O)(=O)O)Cl"}, {"compound_id": 3262131, "pref_name": "1,1'-BINAPHTHYL-2,2'-DIYL HYDROGEN PHOSPHATE", "inchikey": "JEHUZVBIUCAMRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13O4P/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h1-12H,(H,21,22)", "smiles": "OP1(=O)Oc2ccc3ccccc3c2-c2c(O1)ccc1ccccc21"}, {"compound_id": 3214812, "pref_name": "A-PHENYL-A-[3-(1-PYRROLIDINYL)PROP-1-YNYL]TOLUENE-A-OL PHOSPHATE", "inchikey": "KJRDQHIYWCTNTN-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21NO.H3O4P/c22-20(18-10-3-1-4-11-18,19-12-5-2-6-13-19)14-9-17-21-15-7-8-16-21;1-5(2,3)4/h1-6,10-13,22H,7-8,15-17H2;(H3,1,2,3,4)", "smiles": "OC(C#CCN1CCCC1)(c2ccccc2)c3ccccc3.OP(=O)(O)O"}, {"compound_id": 3206268, "pref_name": "GUANIDINE, N-BUTYL-N'-NITRO-", "inchikey": "KPQHRDFCWBWTBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N4O2/c1-2-3-4-7-5(6)8-9(10)11/h2-4H2,1H3,(H3,6,7,8)", "smiles": "CCCCNC(=N[N+](=O)[O-])N"}, {"compound_id": 3242199, "pref_name": "TOLYCAINE", "inchikey": "UDKICLZCJWQTLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O3/c1-5-17(6-2)10-13(18)16-14-11(3)8-7-9-12(14)15(19)20-4/h7-9H,5-6,10H2,1-4H3,(H,16,18)", "smiles": "CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC"}, {"compound_id": 3433798, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL PROPYL OXALATE", "inchikey": "GEPBJIDNKUDABR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13BrClF3N2O4/c1-2-7-28-16(26)17(27)29-9-25-14(10-3-5-11(20)6-4-10)12(8-24)13(19)15(25)18(21,22)23/h3-6H,2,7,9H2,1H3", "smiles": "CCCOC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3441899, "pref_name": "AURANTIOGLIOCLADIN", "inchikey": "NOYQJVWDVBANHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-5-6(2)8(12)10(14-4)9(13-3)7(5)11/h1-4H3", "smiles": "COC1=C(OC)C(=O)C(=C(C)C1=O)C"}, {"compound_id": 3433539, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(E)-KETOXIME N-O-HEPTYL ETHER", "inchikey": "KGMOVWMQGKWYLX-OQIURNAJSA-N", "inchi": "InChI=1S/C20H35NO/c1-6-7-8-9-10-16-22-21-18(3)13-14-19-17(2)12-11-15-20(19,4)5/h12-14,19H,6-11,15-16H2,1-5H3/b14-13+,21-18+", "smiles": "CCCCCCCO\\N=C(/C)\\C=C\\C1C(=CCCC1(C)C)C"}, {"compound_id": 3460355, "pref_name": "2-(9-ETHYL-9H-CARBAZOL-3-YLAMINO)-2-OXOETHYL PIPERIDINE-1-CARBODITHIOATE", "inchikey": "OHTIXKWMYHHVQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3OS2/c1-2-25-19-9-5-4-8-17(19)18-14-16(10-11-20(18)25)23-21(26)15-28-22(27)24-12-6-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,23,26)", "smiles": "CCn1c2ccccc2c3cc(NC(=O)CSC(=S)N4CCCCC4)ccc13"}, {"compound_id": 3444597, "pref_name": "3-CHLORO-N-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)BENZAMIDE", "inchikey": "QOHHESRGPYNRRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O2/c1-10-7-16(21)20-15-9-13(5-6-14(10)15)19-17(22)11-3-2-4-12(18)8-11/h2-9H,1H3,(H,19,22)(H,20,21)", "smiles": "CC1=CC(=O)Nc2cc(NC(=O)c3cccc(Cl)c3)ccc12"}, {"compound_id": 2126366, "pref_name": "CYCLOPENTOLATE", "inchikey": "SKYSRIRYMSLOIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3", "smiles": "CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1"}, {"compound_id": 3457918, "pref_name": "4-(3-(BENZOFURAN-2-YL)-1-(4-NITROPHENYL)-3-OXOPROPYLAMIN)BENZOIC ACID", "inchikey": "HTENLMDDJFMKEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N2O6/c27-21(23-13-17-3-1-2-4-22(17)32-23)14-20(15-7-11-19(12-8-15)26(30)31)25-18-9-5-16(6-10-18)24(28)29/h1-13,20,25H,14H2,(H,28,29)", "smiles": "OC(=O)c1ccc(NC(CC(=O)c2oc3ccccc3c2)c4ccc(cc4)[N+](=O)[O-])cc1"}, {"compound_id": 3212065, "pref_name": "PERGAFAST 201", "inchikey": "HEVGMYPGMWZOBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O6S2/c1-15-6-10-19(11-7-15)30(25,26)23-21(24)22-17-4-3-5-18(14-17)29-31(27,28)20-12-8-16(2)9-13-20/h3-14H,1-2H3,(H2,22,23,24)", "smiles": "Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc1cccc(OS(=O)(=O)c2ccc(C)cc2)c1"}, {"compound_id": 3452263, "pref_name": "1-(2-CHLORO-PHENYL)-3-[2-(6-NITRO-4-OXO-2-PHENYL-4H-QUINAZOLIN-3-YL)-ETHYL]-UREA", "inchikey": "LYOFZRJXYDFHBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18ClN5O4/c24-18-8-4-5-9-20(18)27-23(31)25-12-13-28-21(15-6-2-1-3-7-15)26-19-11-10-16(29(32)33)14-17(19)22(28)30/h1-11,14H,12-13H2,(H2,25,27,31)", "smiles": "[O-][N+](=O)c1ccc2N=C(N(CCNC(=O)Nc3ccccc3Cl)C(=O)c2c1)c4ccccc4"}, {"compound_id": 3196002, "pref_name": "ALPHA-TERPINEOL", "inchikey": "WUOACPNHFRMFPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3", "smiles": "CC1=CCC(CC1)C(C)(C)O"}, {"compound_id": 3206847, "pref_name": "SODIUM ISOSTEAROYL LACTATE", "inchikey": "DYLRTDOADWSXOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O4.Na/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(22)25-19(3)21(23)24;/h18-19H,4-17H2,1-3H3,(H,23,24);/q;+1/p-1", "smiles": "[Na+].CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C([O-])=O"}, {"compound_id": 3442853, "pref_name": "4-((3-(4-CHLOROPHENYL)-1H-PYRAZOL-4-YL)METHYLENEAMINO)-3-(4-METHYLBENZYLOXY)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "DUMSBHFRLGEFTI-FOKLQQMPSA-N", "inchi": "InChI=1S/C20H17ClN6OS/c1-13-2-4-14(5-3-13)12-28-19-25-26-20(29)27(19)23-11-16-10-22-24-18(16)15-6-8-17(21)9-7-15/h2-11H,12H2,1H3,(H,22,24)(H,26,29)/b23-11+", "smiles": "Cc1ccc(COC2=NNC(=S)N2\\N=C\\c3c[nH]nc3c4ccc(Cl)cc4)cc1"}, {"compound_id": 3457631, "pref_name": "1-(2-HYDROXYETHOXY)-5-IODO-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "AGUXPTHZAIQNKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11IN2O4S/c13-9-10(17)14-12(18)15(19-7-6-16)11(9)20-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,14,17,18)", "smiles": "OCCON1C(=O)NC(=O)C(=C1Sc2ccccc2)I"}, {"compound_id": 3439495, "pref_name": "[4,5-DIHYDRO-5-(3,4,5-TRIMETHOXYPHENYL)-3-(NAPHTH-2-YL)-1H-PYRAZOL-1-YL]-ETHANONE", "inchikey": "MDSVHRCPLIZHDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O4/c1-28-22-13-19(14-23(29-2)24(22)30-3)21-15-20(25-26(21)10-11-27)18-9-8-16-6-4-5-7-17(16)12-18/h4-9,11-14,21H,10,15H2,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)C2CC(=NN2CC=O)c3ccc4ccccc4c3"}, {"compound_id": 3234750, "pref_name": "2-(4-CARBOXYSTYRYL)-5-NITRO-1-VINYLIMIDAZOLE", "inchikey": "RBNZISNWCHORNF-VMPITWQZSA-N", "inchi": "InChI=1S/C14H11N3O4/c1-2-16-12(15-9-13(16)17(20)21)8-5-10-3-6-11(7-4-10)14(18)19/h2-9H,1H2,(H,18,19)/b8-5+", "smiles": "OC(=O)c1ccc(cc1)/C=C/c2ncc(n2C=C)[N+]([O-])=O"}, {"compound_id": 2126142, "pref_name": "CARBON MONOXIDE", "inchikey": "UGFAIRIUMAVXCW-UHFFFAOYSA-N", "inchi": "InChI=1S/CO/c1-2", "smiles": "[C-]#[O+]"}, {"compound_id": 2123752, "pref_name": "DOXAPRAM HYDROCHLORIDE", "inchikey": "ZOMBFZRWMLIDPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O2.ClH.H2O/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-12,22H,2,13-19H2,1H3;1H;1H2", "smiles": "CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O"}, {"compound_id": 3253488, "pref_name": "2,2',3,3',5,5',6-HEPTACHLOROBIPHENYL", "inchikey": "WCIBKXHMIXUQHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3H", "smiles": "ClC1=CC(=C(Cl)C(Cl)=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl"}, {"compound_id": 3222051, "pref_name": "DECYLCYCLOHEXANE", "inchikey": "STWFZICHPLEOIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h16H,2-15H2,1H3", "smiles": "CCCCCCCCCCC1CCCCC1"}, {"compound_id": 3240452, "pref_name": "(1A,4A,6A)-4,7,7-TRIMETHYLBICYCLO[4.1.0]HEPTAN-3-ONE", "inchikey": "ABSCYWMYRVUUIC-PRJMDXOYSA-N", "inchi": "InChI=1/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3", "smiles": "C[C@@H]1C[C@@H]2[C@H](CC1=O)C2(C)C"}, {"compound_id": 3258303, "pref_name": "4,8-DIMETHYL-4,9-DECADIENAL", "inchikey": "QVEOSYKPYFNQAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,10-11H,1,5-7,9H2,2-3H3", "smiles": "C=CC(C)CCC=C(C)CCC=O"}, {"compound_id": 2321789, "pref_name": "GLAFENINE", "inchikey": "GWOFUCIGLDBNKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)", "smiles": "O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12"}, {"compound_id": 3216061, "pref_name": "2-(2-(PROPYN-2-YLOXY)ETHOXY)ETHANOL", "inchikey": "HUSDTFBXUYBZJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-2-4-9-6-7-10-5-3-8/h1,8H,3-7H2", "smiles": "OCCOCCOCC#C"}, {"compound_id": 3250614, "pref_name": "ZIRCONIUM CARBONATE HYDROXIDE OXIDE, (ZR2(CO3)(OH)2O2)", "inchikey": "ACWOHNQUPJAZIT-UHFFFAOYSA-J", "inchi": "InChI=1S/CH2O3.2H2O.2O.2Zr/c2-1(3)4;;;;;;/h(H2,2,3,4);2*1H2;;;;/q;;;;;2*+2/p-4", "smiles": "O[Zr](=O)OC(=O)O[Zr](O)=O"}, {"compound_id": 3231947, "pref_name": "N-[4-[[2-[3-(TERT-BUTYL)-4-HYDROXYPHENOXY]-1-OXOTETRADECYL]AMINO]-5-CHLORO-2-HYDROXYPHENYL]-4-CHLOROBENZAMIDE", "inchikey": "JXFUTXLMVKIKSG-UHFFFAOYSA-N", "inchi": "InChI=1/C37H48Cl2N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-34(46-27-20-21-32(42)28(22-27)37(2,3)4)36(45)40-30-24-33(43)31(23-29(30)39)41-35(44)25-16-18-26(38)19-17-25/h16-24,34,42-43H,5-15H2,1-4H3,(H,40,45)(H,41,44)", "smiles": "O=C(NC1=CC(Cl)=C(C=C1O)NC(=O)C(OC2=CC=C(O)C(=C2)C(C)(C)C)CCCCCCCCCCCC)C3=CC=C(Cl)C=C3"}, {"compound_id": 3221047, "pref_name": "(3\u00df,6E)-9,10-SECOCHOLESTA-5(10),6,8-TRIEN-3-OL", "inchikey": "YUGCAAVRZWBXEQ-OUKQBFOZSA-N", "inchi": "InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12+", "smiles": "CC(C)CCCC(C)C1CCC2C(=CCCC12C)C=CC3=C(C)CCC(O)C3"}, {"compound_id": 3455575, "pref_name": "2-CHLORO-N-(1-(2-CHLOROPHENYL)-2-METHYLPROP-1-ENYL)-N-(2-METHOXYETHYL)ACETAMIDE", "inchikey": "TYRFZKNOOHCTOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19Cl2NO2/c1-11(2)15(12-6-4-5-7-13(12)17)18(8-9-20-3)14(19)10-16/h4-7H,8-10H2,1-3H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1ccccc1Cl"}, {"compound_id": 3453875, "pref_name": "(2R,3S,3AS,7AR)-3-HYDROXY-2-PHENYL-3,3A-DIHYDRO-2H-FURO[3,2-B]PYRAN-5(7AH)-ONE", "inchikey": "ZKIRVBNLJKGIEM-GWNIPJSYSA-N", "inchi": "InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12-,13-/m1/s1", "smiles": "O[C@@H]1[C@@H]2OC(=O)C=C[C@H]2O[C@@H]1c3ccccc3"}, {"compound_id": 3443625, "pref_name": "7,7-DIMETHYL-4-(2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,4,7,8-TETRAHYDROQUINAZOLINE-2,5(1H,6H)-DIONE", "inchikey": "JVWMYOQLWSTUAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O3/c1-19(2)8-13-15(14(23)9-19)16(22-18(25)21-13)11-7-10-5-3-4-6-12(10)20-17(11)24/h3-7,16H,8-9H2,1-2H3,(H,20,24)(H2,21,22,25)", "smiles": "CC1(C)CC2=C(C(NC(=O)N2)C3=Cc4ccccc4NC3=O)C(=O)C1"}, {"compound_id": 3239668, "pref_name": "2,2'-(OCTADECYLIMINO)DIETHANOL", "inchikey": "NDLNTMNRNCENRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h24-25H,2-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCN(CCO)CCO"}, {"compound_id": 3454352, "pref_name": "N-ETHYL-N-(PYRIDIN-4-YLMETHYL)ETHANAMINE", "inchikey": "WJIPIQALFYTIQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2/c1-3-12(4-2)9-10-5-7-11-8-6-10/h5-8H,3-4,9H2,1-2H3", "smiles": "CCN(CC)Cc1ccncc1"}, {"compound_id": 3429311, "pref_name": "N-TRANS-FERULOYL TYRAMINE", "inchikey": "NPNNKDMSXVRADT-WEVVVXLNSA-N", "inchi": "InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+", "smiles": "COc1cc(\\C=C\\C(=O)NCCc2ccc(O)cc2)ccc1O"}, {"compound_id": 3204407, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-OCTADECAOXAPENTAHEXACONTAN-1-OL", "inchikey": "XIIHTHPXDJKWHE-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3449435, "pref_name": "2-(4-(4-ETHOXYPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "XCXLLORXFJGAGE-CPNJWEJPSA-N", "inchi": "InChI=1S/C18H21NO4/c1-3-20-15-5-9-17(10-6-15)23-18-11-7-16(8-12-18)21-14-13-19-22-4-2/h5-13H,3-4,14H2,1-2H3/b19-13+", "smiles": "CCO\\N=C\\COc1ccc(Oc2ccc(OCC)cc2)cc1"}, {"compound_id": 3242864, "pref_name": "N-[2-[(2-HYDROXYETHYL)AMINO]ETHYL]OCTADECENAMIDE", "inchikey": "UJAJTVMCLPKTRI-UHFFFAOYSA-N", "inchi": "InChI=1/C22H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-18-23-20-21-25/h16-17,23,25H,2-15,18-21H2,1H3,(H,24,26)", "smiles": "O=C(NCCNCCO)C=CCCCCCCCCCCCCCCC"}, {"compound_id": 3242438, "pref_name": "ISODECYL PALMITATE", "inchikey": "KUCCCVXLSQTKHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(27)28-24-21-18-15-16-19-22-25(2)3/h25H,4-24H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C"}, {"compound_id": 3254457, "pref_name": "5,5A-DIHYDROXY-4A-(HYDROXYMETHYL)-7,9-DIMETHYL-2-PHENYL-10A-(PROP-1-EN-2-YL)-3A,3B,3C,4A,5,5A,8A,9,10,10A-DECAHYDRO-2H,6H-2,8B-EPOXYOXIRENO[6,7]AZULENO[5,4-E][1,3]BENZODIOXOL-6-ONE (DAPHNETOXIN)", "inchikey": "LGEROVMQYFTBDI-CDBNQIKXSA-N", "inchi": "InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27?/m1/s1", "smiles": "C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C"}, {"compound_id": 3260414, "pref_name": "HEXANEPEROXOIC ACID, 2-ETHYL-, 1,1-DIMETHYLPROPYL ESTER", "inchikey": "IFXDUNDBQDXPQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O3/c1-6-9-10-11(7-2)12(14)15-16-13(4,5)8-3/h11H,6-10H2,1-5H3", "smiles": "CCCCC(CC)C(=O)OOC(C)(C)CC"}, {"compound_id": 3230847, "pref_name": "5-(3',4',5'-TRIHYDROXYPHENYL)-GAMMA-VALEROLACTONE-3'-O-GLUCURONIDE", "inchikey": "VQHXMQYHVVQQFP-CXWHQSFFSA-N", "inchi": "InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(19)26-7)5-9(11(8)20)27-17-14(23)12(21)13(22)15(28-17)16(24)25/h4-5,7,12-15,17-18,20-23H,1-3H2,(H,24,25)/t7?,12-,13-,14+,15-,17?/m0/s1", "smiles": "C1CC(=O)OC1Cc1cc(c(c(c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O"}, {"compound_id": 3426806, "pref_name": "ETHYLENEDIAMINE-N,N'-BIS(2-HYDROXYPHENYL)ACETIC ACID ", "inchikey": "PZZHMLOHNYWKIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)", "smiles": "OC(=O)C(NCCNC(C(=O)O)c1ccccc1O)c2ccccc2O"}, {"compound_id": 3236406, "pref_name": "ETHANOL, 2-[[4-[(6-CHLORO-2-BENZOTHIAZOLYL)AZO]PHENYL]ETHYLAMINO]-, ACETATE (ESTER)", "inchikey": "ULNIIFVEDJYBOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN4O2S/c1-3-24(10-11-26-13(2)25)16-7-5-15(6-8-16)22-23-19-21-17-9-4-14(20)12-18(17)27-19/h4-9,12H,3,10-11H2,1-2H3/b23-22+", "smiles": "CCN(CCOC(=O)C)c1ccc(cc1)N=Nc1nc2ccc(Cl)cc2s1"}, {"compound_id": 2319627, "pref_name": "PRANLUKAST", "inchikey": "NBQKINXMPLXUET-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)", "smiles": "O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1"}, {"compound_id": 3443224, "pref_name": "7-(3-AMINOPYRROLIDIN-1-YL)-4-OXO-1-PROPYL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "CPCFNESQZJHGBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O3/c1-2-6-20-10-14(17(22)23)16(21)13-4-3-12(8-15(13)20)19-7-5-11(18)9-19/h3-4,8,10-11H,2,5-7,9,18H2,1H3,(H,22,23)", "smiles": "CCCN1C=C(C(=O)O)C(=O)c2ccc(cc12)N3CCC(N)C3"}, {"compound_id": 3439841, "pref_name": "5-BROMO-1-((DIETHYLAMINO)METHYL)-3-(3-PHENETHYL-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YLIMINO)INDOLIN-2-ONE", "inchikey": "JGRQRLVKGYLNRY-MEFGMAGPSA-N", "inchi": "InChI=1S/C23H25BrN6OS/c1-3-28(4-2)15-29-19-12-11-17(24)14-18(19)21(22(29)31)27-30-20(25-26-23(30)32)13-10-16-8-6-5-7-9-16/h5-9,11-12,14H,3-4,10,13,15H2,1-2H3,(H,26,32)/b27-21-", "smiles": "CCN(CC)CN1C(=O)\\C(=N/N2C(=S)NN=C2CCc3ccccc3)\\c4cc(Br)ccc14"}, {"compound_id": 3447990, "pref_name": "N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)PIVALAMIDE", "inchikey": "UJSDBUKEGCNPRS-ZHZULCJRSA-N", "inchi": "InChI=1S/C16H17F3N2OS/c1-10-9-21(14(23-10)20-13(22)15(2,3)4)12-7-5-6-11(8-12)16(17,18)19/h5-9H,1-4H3/b20-14-", "smiles": "CC1=CN(\\C(=N\\C(=O)C(C)(C)C)\\S1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3249728, "pref_name": "POTASSIUM TITANATE", "inchikey": "NJLLQSBAHIKGKF-UHFFFAOYSA-N", "inchi": "InChI=1S/2K.3O.Ti/q2*+1;;2*-1;", "smiles": "[K+].[K+].[O-][Ti]([O-])=O"}, {"compound_id": 3234193, "pref_name": "2-AMINO-8-BROMO-1,7-DIHYDRO-6H-PURIN-6-ONE", "inchikey": "CRYCZDRIXVHNQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4BrN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)", "smiles": "Nc1nc(=O)c2c([nH]1)nc(Br)[nH]2"}, {"compound_id": 3257064, "pref_name": "1,3-DIOXOLAN-2-ONE", "inchikey": "KMTRUDSVKNLOMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2", "smiles": "O=C1OCCO1"}, {"compound_id": 3446883, "pref_name": "2-(4-CHLORO-2-METHYLPHENYL)TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DITHIONE", "inchikey": "CRCQVECXWJGIFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClN3S2/c1-9-8-10(14)4-5-11(9)17-12(18)15-6-2-3-7-16(15)13(17)19/h4-5,8H,2-3,6-7H2,1H3", "smiles": "Cc1cc(Cl)ccc1N2C(=S)N3CCCCN3C2=S"}, {"compound_id": 3255137, "pref_name": "5-[[4-[(3-AMINOBENZOYL)AMINO]-5-METHOXY-2-METHYLPHENYL]AZO]-3-SULPHOSALICYLIC ACID", "inchikey": "BUQAUTCFQDXNMT-UHFFFAOYSA-N", "inchi": "InChI=1/C22H20N4O8S/c1-11-6-17(24-21(28)12-4-3-5-13(23)7-12)18(34-2)10-16(11)26-25-14-8-15(22(29)30)20(27)19(9-14)35(31,32)33/h3-10,27H,23H2,1-2H3,(H,24,28)(H,29,30)(H,31,32,33)", "smiles": "COc3cc(N=Nc1cc(C(O)=O)c(O)c(c1)S(O)(=O)=O)c(C)cc3NC(=O)c2cccc(N)c2"}, {"compound_id": 3429753, "pref_name": "1-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)PYRROLIDIN-3-OL ", "inchikey": "LIROUCJHJSDZPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19BrClNO2/c19-15-3-6-18(23-12-13-1-4-16(20)5-2-13)14(9-15)10-21-8-7-17(22)11-21/h1-6,9,17,22H,7-8,10-12H2", "smiles": "OC1CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)C1"}, {"compound_id": 3445885, "pref_name": "4-(4-HYDROXY-3-METHOXY-PHENYL)-6-[{6-(4-HYDROXY-3-METHOXY-PHENYL)-2-THIOXO-1,2,5,6-TETRAHYDRO-PYRIMIDINE-4-YL}(2-(4-NITROPHENYL)HYDRAZONO)METHYL]-5,6-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "RWLIUAAJOWDYHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27N7O6S2/c1-41-25-11-15(3-9-23(25)37)19-13-21(32-28(43)30-19)27(35-34-17-5-7-18(8-6-17)36(39)40)22-14-20(31-29(44)33-22)16-4-10-24(38)26(12-16)42-2/h3-12,19-20,34,37-38H,13-14H2,1-2H3,(H,30,43)(H,31,44)", "smiles": "COc1cc(ccc1O)C2CC(=NC(=S)N2)C(=NNc3ccc(cc3)[N+](=O)[O-])C4=NC(=S)NC(C4)c5ccc(O)c(OC)c5"}, {"compound_id": 3431555, "pref_name": "4-CHLORO-2-(4-CHLOROPHENYLCARBAMOYL)PHENYL HEPTYLCARBAMATE ", "inchikey": "NOKDZPXAKMDTCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24Cl2N2O3/c1-2-3-4-5-6-13-24-21(27)28-19-12-9-16(23)14-18(19)20(26)25-17-10-7-15(22)8-11-17/h7-12,14H,2-6,13H2,1H3,(H,24,27)(H,25,26)", "smiles": "CCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3230205, "pref_name": "3,7-DIMETHYLOCT-6-ENYL 2-AMINOBENZOATE", "inchikey": "LSJVFMHIFWWGDY-UHFFFAOYSA-N", "inchi": "InChI=1/C17H25NO2/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,7,9-10,14H,6,8,11-12,18H2,1-3H3", "smiles": "O=C(OCCC(C)CCC=C(C)C)C=1C=CC=CC1N"}, {"compound_id": 3458708, "pref_name": "(E)-3-[5-(1,2-DIMETHYL-2-PROPENYL)-4-HYDROXY-3-METHOXYPHENYL]-1-(2,4,6-TRIHYDROXYPHENYL)-2-PROPEN-1-ONE", "inchikey": "XDMNEUBJCSHYRB-AATRIKPKSA-N", "inchi": "InChI=1S/C21H22O6/c1-11(2)12(3)15-7-13(8-19(27-4)21(15)26)5-6-16(23)20-17(24)9-14(22)10-18(20)25/h5-10,12,22,24-26H,1H2,2-4H3/b6-5+", "smiles": "COc1cc(\\C=C\\C(=O)c2c(O)cc(O)cc2O)cc(C(C)C(=C)C)c1O"}, {"compound_id": 3251970, "pref_name": "CICLOSIDOMINE", "inchikey": "NPONATFLTAYSPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N4O3/c18-13(11-4-2-1-3-5-11)14-12-10-17(15-20-12)16-6-8-19-9-7-16/h11-12,15H,1-10H2,(H,14,18)/q+1", "smiles": "O=C([N-]c1cn(n[o+]1)N2CCOCC2)C3CCCCC3"}, {"compound_id": 3247733, "pref_name": "2,3-DIMETHOXYBENZALDEHYDE", "inchikey": "JIVGSHFYXPRRSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-6H,1-2H3", "smiles": "COc1cccc(C=O)c1OC"}, {"compound_id": 3438849, "pref_name": "4-[6-METHYL-9-(4-NITRO-PHENYL)-8-OXO-7,9-DIHYDRO-8H-4-OXA-1-THIA-3,5,7-TRIAZA-CYCLOPENTA[B]NAPHTHALEN-2-YLAMINO]-BENZENESULFONAMIDE", "inchikey": "WOPDOCGELQGYMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N6O6S2/c1-10-23-18(28)16-15(11-2-6-13(7-3-11)27(29)30)17-20(33-19(16)24-10)26-21(34-17)25-12-4-8-14(9-5-12)35(22,31)32/h2-9,15H,1H3,(H,25,26)(H2,22,31,32)(H,23,24,28)", "smiles": "CC1=NC2=C(C(c3ccc(cc3)[N+](=O)[O-])c4sc(Nc5ccc(cc5)S(=O)(=O)N)nc4O2)C(=O)N1"}, {"compound_id": 3224039, "pref_name": "FOSARILATE", "inchikey": "QDGWHHFJDHIIOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3", "smiles": "CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC"}, {"compound_id": 3241574, "pref_name": "FENOCTIMINE", "inchikey": "JXPCRJDMUSNASY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H38N2/c1-2-3-4-5-6-13-20-28-23-29-21-18-26(19-22-29)27(24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,23,26-27H,2-6,13,18-22H2,1H3", "smiles": "CCCCCCCCN=CN1CCC(CC1)C(c2ccccc2)c3ccccc3"}, {"compound_id": 3233552, "pref_name": "2-(2-CHLOROANILINO)BENZALDEHYDE", "inchikey": "DAAHPDZFLSFYPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H", "smiles": "c1ccc(c(c1)C=O)Nc2ccccc2Cl"}, {"compound_id": 3240147, "pref_name": "4'-HYDROXYPHENPROCOUMON", "inchikey": "ZPNYHQZRGWFLST-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O4/c1-2-13(11-7-9-12(19)10-8-11)16-17(20)14-5-3-4-6-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3", "smiles": "CCC(c1ccc(cc1)O)c1c(c2ccccc2oc1=O)O"}, {"compound_id": 3456493, "pref_name": "N-(4-(TERT-BUTYLCARBAMOYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "YRKDQFHDTABKSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19F2N3O3/c1-19(2,3)24-16(25)11-7-9-12(10-8-11)22-18(27)23-17(26)15-13(20)5-4-6-14(15)21/h4-10H,1-3H3,(H,24,25)(H2,22,23,26,27)", "smiles": "CC(C)(C)NC(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3225819, "pref_name": "DISODIUM 3-[[3-METHOXY-4-[[[2-METHOXY-5-METHYL-4-[(3-SULPHONATOPHENYL)AZO]ANILINO]CARBAMOYL]AMINO]PHENYL]AZO]BENZENESULPHONATE", "inchikey": "QVZPJMCMFREZIC-UHFFFAOYSA-L", "inchi": "InChI=1/C28H27N7O9S2.2Na/c1-17-12-25(27(44-3)16-24(17)33-32-19-7-5-9-22(14-19)46(40,41)42)34-35-28(36)29-23-11-10-20(15-26(23)43-2)31-30-18-6-4-8-21(13-18)45(37,38)39;;/h4-16,34H,1-3H3,(H2,29,35,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NNC1=CC(=C(N=NC2=CC=CC(=C2)S(=O)(=O)[O-])C=C1OC)C)NC3=CC=C(N=NC4=CC=CC(=C4)S(=O)(=O)[O-])C=C3OC"}, {"compound_id": 3459016, "pref_name": "N-((2-HYDROXYNAPHTHALEN-1-YL)(1H-INDOL-3-YL))METHYL)BENZAMIDE", "inchikey": "AYHGOZKUDSKNTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N2O2/c29-23-15-14-17-8-4-5-11-19(17)24(23)25(28-26(30)18-9-2-1-3-10-18)21-16-27-22-13-7-6-12-20(21)22/h1-16,25,27,29H,(H,28,30)", "smiles": "Oc1ccc2ccccc2c1C(NC(=O)c3ccccc3)c4c[nH]c5ccccc45"}, {"compound_id": 3227537, "pref_name": "(1S-TRANS)-2-METHYL-5-(1-METHYLVINYL)CYCLOHEX-2-EN-1-OL", "inchikey": "BAVONGHXFVOKBV-ZJUUUORDSA-N", "inchi": "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3", "smiles": "CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1"}, {"compound_id": 3243275, "pref_name": "C12 ALCOHOL, 4 EO, 2 PO", "inchikey": "JECOBEHRWVEGFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O7/c1-4-5-6-7-8-9-10-11-12-13-15-31-23-25(2)33-24-26(3)32-22-21-30-20-19-29-18-17-28-16-14-27/h25-27H,4-24H2,1-3H3", "smiles": "CCCCCCCCCCCCOCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3197682, "pref_name": "TETRAHYDROFURFURYL 2-METHYLCROTONATE", "inchikey": "HLPPKJYNZGJOBE-FPYGCLRLSA-N", "inchi": "InChI=1/C10H16O3/c1-3-8(2)10(11)13-7-9-5-4-6-12-9/h3,9H,4-7H2,1-2H3", "smiles": "O=C(OCC1OCCC1)C(=CC)C"}, {"compound_id": 3434852, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-4-(2,6-DICHLOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)BUT-3-EN-2-OL", "inchikey": "VWEZAVBUPUVTOW-ZHACJKMWSA-N", "inchi": "InChI=1S/C24H17Cl4N3O2/c25-16-4-6-17(7-5-16)33-18-8-9-20(23(28)12-18)24(32,13-31-15-29-14-30-31)11-10-19-21(26)2-1-3-22(19)27/h1-12,14-15,32H,13H2/b11-10+", "smiles": "OC(Cn1cncn1)(\\C=C\\c2c(Cl)cccc2Cl)c3ccc(Oc4ccc(Cl)cc4)cc3Cl"}, {"compound_id": 3204863, "pref_name": "N-FORMYLPIPERIDINE", "inchikey": "FEWLNYSYJNLUOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2", "smiles": "O=CN1CCCCC1"}, {"compound_id": 3256339, "pref_name": "HEPTABROMODIBENZOFURAN", "inchikey": "JISOUFWSRUCDMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12HBr7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H", "smiles": "BrC=1C=C2C(OC=3C(Br)=C(Br)C(Br)=C(Br)C32)=C(Br)C1Br"}, {"compound_id": 3204885, "pref_name": "OENANTHETOL", "inchikey": "MNRSGFGJPZSJIX-YJWTVKCOSA-N", "smiles": "C(#CC#CC=CCO)C=CC=CCCCCCC"}, {"compound_id": 3247041, "pref_name": "SPA-5DC", "inchikey": "IUPLCGFARCPRDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O7S/c14-12(15)3-1-2-10(8-13(16)17)9-4-6-11(7-5-9)21(18,19)20/h4-7,10H,1-3,8H2,(H,14,15)(H,16,17)(H,18,19,20)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CC(=O)O)CCCC(=O)O"}, {"compound_id": 3447029, "pref_name": "S-METHYL DIETHYLCARBAMOTHIOATE", "inchikey": "AQTFQQHFHGBCPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NOS/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)SC"}, {"compound_id": 3440038, "pref_name": "1-(4-(1-ACETYL-5-(3,4-DIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-4-AMINO-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "MBTFQYBQYFWAKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N6O4/c1-13-24-28(22(30)26(13)23)17-8-5-15(6-9-17)18-12-19(27(25-18)14(2)29)16-7-10-20(31-3)21(11-16)32-4/h5-11,19H,12,23H2,1-4H3", "smiles": "COc1ccc(cc1OC)C2CC(=NN2C(=O)C)c3ccc(cc3)N4N=C(C)N(N)C4=O"}, {"compound_id": 3443675, "pref_name": "3-(4-(PIPERIDIN-1-YL)BUTYL)-6-PROPYLBENZO[D]THIAZOL-2(3H)-ONE", "inchikey": "BLHCMBHQQUDGTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28N2OS/c1-2-8-16-9-10-17-18(15-16)23-19(22)21(17)14-7-6-13-20-11-4-3-5-12-20/h9-10,15H,2-8,11-14H2,1H3", "smiles": "CCCc1ccc2N(CCCCN3CCCCC3)C(=O)Sc2c1"}, {"compound_id": 3211009, "pref_name": "ETHYL 3-(CHLOROFORMYL)CARBAZATE", "inchikey": "OUYPEOIQRFGKLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClN2O3/c1-2-10-4(9)7-6-3(5)8/h2H2,1H3,(H,6,8)(H,7,9)", "smiles": "CCOC(=O)NNC(=O)Cl"}, {"compound_id": 3237476, "pref_name": "BICYCLO[2.2.1]HEPT-5-ENE-2-CARBONYL CHLORIDE", "inchikey": "HXYXVFUUHSZSNV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9ClO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2", "smiles": "O=C(Cl)C1CC2C=CC1C2"}, {"compound_id": 3226075, "pref_name": "TRANS-1-(2-METHYLCYCLOHEXYL)ETHAN-1-ONE", "inchikey": "VZELQXKHIHNPLU-VXNVDRBHSA-N", "inchi": "InChI=1S/C9H16O/c1-7-5-3-4-6-9(7)8(2)10/h7,9H,3-6H2,1-2H3/t7-,9-/m1/s1", "smiles": "C[C@@H]1CCCC[C@H]1C(=O)C"}, {"compound_id": 3438510, "pref_name": "(S)-N1-(2-(HYDROXYAMINO)-2-OXOETHYL)-N1-ISOPENTYL-N2-(THIAZOL-2-YL)PYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "OBWVPFQHPIINKR-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H25N5O4S/c1-11(2)5-8-20(10-13(22)19-25)16(24)21-7-3-4-12(21)14(23)18-15-17-6-9-26-15/h6,9,11-12,25H,3-5,7-8,10H2,1-2H3,(H,19,22)(H,17,18,23)/t12-/m0/s1", "smiles": "CC(C)CCN(CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)Nc2nccs2"}, {"compound_id": 3429265, "pref_name": "[2-(2,6-DIMETHOXYPHENOXY)ETHYL]-{2-[2-(3-NITRO-BENZYLOXY)PHENOXY]ETHYL}AMINE ", "inchikey": "ORFCLRGEMAZVIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N2O7/c1-30-23-11-6-12-24(31-2)25(23)33-16-14-26-13-15-32-21-9-3-4-10-22(21)34-18-19-7-5-8-20(17-19)27(28)29/h3-12,17,26H,13-16,18H2,1-2H3", "smiles": "COc1cccc(OC)c1OCCNCCOc2ccccc2OCc3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3216536, "pref_name": "3,5-DIISOPROPYLPHENYL METHYLCARBAMATE", "inchikey": "CUTUCYVZTGGYDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-9(2)11-6-12(10(3)4)8-13(7-11)17-14(16)15-5/h6-10H,1-5H3,(H,15,16)", "smiles": "CNC(=O)OC1=CC(=CC(=C1)C(C)C)C(C)C;CNC(=O)Oc1cc(cc(c1)C(C)C)C(C)C"}, {"compound_id": 3460928, "pref_name": "(3E,5E)-3,5-BIS(4-FLUOROBENZYLIDENE)-1-METHYLPIPERID-4-ONE ", "inchikey": "SXSZQZYFQPCCNH-OTYYAQKOSA-N", "inchi": "InChI=1S/C20H17F2NO/c1-23-12-16(10-14-2-6-18(21)7-3-14)20(24)17(13-23)11-15-4-8-19(22)9-5-15/h2-11H,12-13H2,1H3/b16-10+,17-11+", "smiles": "CN1C\\C(=C/c2ccc(F)cc2)\\C(=O)\\C(=C\\c3ccc(F)cc3)\\C1"}, {"compound_id": 3446618, "pref_name": "2-BROMO-2-CYCLOPENTYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "ADWXVJPDDUMUJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrF3N3OS/c11-6(5-3-1-2-4-5)7(18)15-9-17-16-8(19-9)10(12,13)14/h5-6H,1-4H2,(H,15,17,18)", "smiles": "FC(F)(F)c1nnc(NC(=O)C(Br)C2CCCC2)s1"}, {"compound_id": 3211223, "pref_name": "N-ALLYL-6-DIAZO-5-OXONORLEUCYL-6-DIAZO-5-OXONORLEUCINE", "inchikey": "LYUGICBKRYXVHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N6O5/c1-2-7-18-12(5-3-10(22)8-19-16)14(24)21-13(15(25)26)6-4-11(23)9-20-17/h2,8-9,12-13,18H,1,3-7H2,(H,21,24)(H,25,26)", "smiles": "C=CCNC(CCC(=O)C=[N+]=[N-])C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O"}, {"compound_id": 3460829, "pref_name": "PROPANE-1,3-DIAMINO-N,N'-DIYL-4,4'-BIS(2,3-DIMETHYL-5,6,7,8-TETRAHYDROTHIENO[2,3-B]QUINOLINE)", "inchikey": "OGFOLTDOCLVSJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H36N4S2/c1-16-18(3)34-28-24(16)26(20-10-5-7-12-22(20)32-28)30-14-9-15-31-27-21-11-6-8-13-23(21)33-29-25(27)17(2)19(4)35-29/h5-15H2,1-4H3,(H,30,32)(H,31,33)", "smiles": "Cc1sc2nc3CCCCc3c(NCCCNc4c5CCCCc5nc6sc(C)c(C)c46)c2c1C"}, {"compound_id": 3451891, "pref_name": "NONYLOXYMETHYL-4-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "KGVMUUGDNTXUGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O2.ClH/c1-2-3-4-5-6-7-8-13-20-15-18-11-9-16(10-12-18)14-17-19;/h9-12,14H,2-8,13,15H2,1H3;1H", "smiles": "[Cl-].CCCCCCCCCOC[n+]1ccc(\\C=N\\O)cc1"}, {"compound_id": 3205971, "pref_name": "BENZENESULFONIC ACID, 5-AMINO-2-METHOXY-", "inchikey": "JXZGTFLJFKLVAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO4S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)", "smiles": "COc1ccc(N)cc1S(=O)(=O)O"}, {"compound_id": 3247180, "pref_name": "3-METHYLBUTEN-2-YL METHACRYLATE", "inchikey": "YOKOQKPBIKJVBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-6(2)8(5)11-9(10)7(3)4/h6H,3,5H2,1-2,4H3", "smiles": "CC(C)C(=C)OC(=O)C(=C)C"}, {"compound_id": 3454612, "pref_name": "5-(4-CHLOROPHENYLIMINO)-N,N,2-TRIMETHYL-2,5-DIHYDRO-1,2,4-THIADIAZOL-3-AMINE", "inchikey": "UVUHSWSSPYOEKP-JLHYYAGUSA-N", "inchi": "InChI=1S/C11H13ClN4S/c1-15(2)11-14-10(17-16(11)3)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3/b13-10+", "smiles": "CN(C)C1=N\\C(=N/c2ccc(Cl)cc2)\\SN1C"}, {"compound_id": 3250137, "pref_name": "MON-4660", "inchikey": "QWWHRELOCZEQNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15Cl2NO2/c11-8(12)9(14)13-6-7-15-10(13)4-2-1-3-5-10/h8H,1-7H2", "smiles": "ClC(Cl)C(=O)N1CCOC11CCCCC1"}, {"compound_id": 3228066, "pref_name": "PHENETHYL LACTATE", "inchikey": "IYXFDAOFSCZADY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-9(12)11(13)14-8-7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3", "smiles": "CC(C(=O)OCCC1=CC=CC=C1)O"}, {"compound_id": 3229855, "pref_name": "6-(2-METHYLPROPYL)QUINOLINE", "inchikey": "YKGUUBIPVHRERN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-10(2)8-11-5-6-13-12(9-11)4-3-7-14-13/h3-7,9-10H,8H2,1-2H3", "smiles": "CC(C)Cc1ccc2ncccc2c1"}, {"compound_id": 3235926, "pref_name": "N-(2-ETHOXYETHYL)BENZYLAMINE", "inchikey": "DTXJHAMRAXFCTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-2-13-9-8-12-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3", "smiles": "CCOCCNCc1ccccc1"}, {"compound_id": 3447952, "pref_name": "2-METHYL-N-(4-(P-TOLYLOXY)BENZYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "QFMXJFRBBBFMII-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O2/c1-15-6-10-17(11-7-15)27-18-12-8-16(9-13-18)14-23-22(26)21-19-4-3-5-20(19)24-25(21)2/h6-13H,3-5,14H2,1-2H3,(H,23,26)", "smiles": "Cc1ccc(Oc2ccc(CNC(=O)c3c4CCCc4nn3C)cc2)cc1"}, {"compound_id": 3228289, "pref_name": "4-BROMO-2,5-DIFLUOROANISOLE", "inchikey": "OOTXNQBDWFJMNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrF2O/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,1H3", "smiles": "COc1cc(F)c(Br)cc1F"}, {"compound_id": 3198317, "pref_name": "(TETRACHLORO-1,4-PHENYLENE)BIS(METHYLENE) BISMETHACRYLATE", "inchikey": "JFFXSAIBBQCTEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl4O4/c1-7(2)15(21)23-5-9-11(17)13(19)10(14(20)12(9)18)6-24-16(22)8(3)4/h1,3,5-6H2,2,4H3", "smiles": "CC(=C)C(=O)OCc1c(Cl)c(Cl)c(COC(=O)C(=C)C)c(Cl)c1Cl"}, {"compound_id": 3255975, "pref_name": "1H-BENZIMIDAZOLE, 5-CHLORO-1-ETHYL-2-METHYL-", "inchikey": "WOUUWYXDNDKIGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2/c1-3-13-7(2)12-9-6-8(11)4-5-10(9)13/h4-6H,3H2,1-2H3", "smiles": "CCn1c(C)nc2cc(Cl)ccc12"}, {"compound_id": 3201440, "pref_name": "4-[([1,1'-BIPHENYL]-4-YLOXY)METHYL]-2-(BROMOMETHYL)-2-(2,4-DICHLOROPHENYL)-1,3-DIOXOLANE", "inchikey": "IJFQVWIAHXOHTM-UHFFFAOYSA-N", "inchi": "InChI=1/C23H19BrCl2O3/c24-15-23(21-11-8-18(25)12-22(21)26)28-14-20(29-23)13-27-19-9-6-17(7-10-19)16-4-2-1-3-5-16/h1-12,20H,13-15H2", "smiles": "ClC1=CC=C(C(Cl)=C1)C2(OCC(O2)COC=3C=CC(=CC3)C=4C=CC=CC4)CBr"}, {"compound_id": 3243839, "pref_name": "1-(HEXADECYLMETHYLAMINO)PROPAN-2-OL", "inchikey": "MHDNDXQXNNAQTO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(3)19-20(2)22/h20,22H,4-19H2,1-3H3", "smiles": "OC(C)CN(C)CCCCCCCCCCCCCCCC"}, {"compound_id": 3441043, "pref_name": "METHYL 3-(4-N,N-DIMETHYLAMINOPHENYL)PROPENOATE", "inchikey": "ZKGVSZCAHWJHDJ-RMKNXTFCSA-N", "inchi": "InChI=1S/C12H15NO2/c1-13(2)11-7-4-10(5-8-11)6-9-12(14)15-3/h4-9H,1-3H3/b9-6+", "smiles": "COC(=O)\\C=C\\c1ccc(cc1)N(C)C"}, {"compound_id": 3456190, "pref_name": "2-CHLOROPHENYL DIMETHYLCARBAMATE", "inchikey": "PEMYZVIYPUNFSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO2/c1-11(2)9(12)13-8-6-4-3-5-7(8)10/h3-6H,1-2H3", "smiles": "CN(C)C(=O)Oc1ccccc1Cl"}, {"compound_id": 3246703, "pref_name": "8-BUTYLQUINOLINE", "inchikey": "YDSONSCALKQCLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-2-3-6-11-7-4-8-12-9-5-10-14-13(11)12/h4-5,7-10H,2-3,6H2,1H3", "smiles": "CCCCc1cccc2c1nccc2"}, {"compound_id": 3242058, "pref_name": "DIHYDRO-2,2-DIOCTYL-6H-1,3,2-OXATHIASTANNIN-6-ONE", "inchikey": "WLDRJVJOEKXTIE-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H17.C3H6O2S.Sn/c2*1-3-5-7-8-6-4-2;4-3(5)1-2-6;/h2*1,3-8H2,2H3;6H,1-2H2,(H,4,5);/q;;;+2/p-2/rC19H38O2SSn/c1-3-5-7-9-11-13-17-23(21-19(20)15-16-22-23)18-14-12-10-8-6-4-2/h3-18H2,1-2H3", "smiles": "O=C1O[Sn](SCC1)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3217010, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-NONACOSAOXANONAOCTACONTANE-1,89-DIOL", "inchikey": "LXISGELVFKWQKQ-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 3202756, "pref_name": "ETHYL N-((2-HYDROXYPHENYL)METHYL)GLYCINATE", "inchikey": "GOHVFLROCZFZMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c1-2-15-11(14)8-12-7-9-5-3-4-6-10(9)13/h3-6,12-13H,2,7-8H2,1H3", "smiles": "CCOC(=O)CNCc1c(O)cccc1"}, {"compound_id": 3231088, "pref_name": "1,3,4,6,9-PENTACHLORODIBENZOFURAN", "inchikey": "MYSAFUYQSBEEDR-UHFFFAOYSA-N", "inchi": 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"RZDOUWDCYULHJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-4H", "smiles": "[O-][N+](=O)c1c(C=O)c(Cl)ccc1"}, {"compound_id": 3439455, "pref_name": "6,8-DIBROMO-2-(4-(DIMETHYLAMINO)PHENYL)-2,3-DIHYDROQUINOLIN-4(1H)-ONE", "inchikey": "TXAKSEVNRUBVMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Br2N2O/c1-21(2)12-5-3-10(4-6-12)15-9-16(22)13-7-11(18)8-14(19)17(13)20-15/h3-8,15,20H,9H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=O)c3cc(Br)cc(Br)c3N2"}, {"compound_id": 3243659, "pref_name": "2-(3,4-DIMETHOXYPHENYL)-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "RLYHOBWTMJVPGB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9Cl6N3O2/c1-23-7-4-3-6(5-8(7)24-2)9-20-10(12(14,15)16)22-11(21-9)13(17,18)19/h3-5H,1-2H3", "smiles": "ClC(Cl)(Cl)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C=2C=CC(OC)=C(OC)C2"}, {"compound_id": 3209629, "pref_name": "3-(METHYLTHIO)HEPTANAL", "inchikey": "RQOSXGWCILNIKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16OS/c1-3-4-5-8(10-2)6-7-9/h7-8H,3-6H2,1-2H3", "smiles": "CCCCC(CC=O)SC"}, {"compound_id": 3253296, "pref_name": "N-HYDROXY-ABA", "inchikey": "WCPKDLWOWHLXNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11NO2/c19-17-12-5-2-1-4-10(12)11-8-9-15(18-20)13-6-3-7-14(17)16(11)13/h1-9,18,20H", "smiles": "c1ccc2c(c1)c1ccc(c3cccc(c13)C2=O)NO"}, {"compound_id": 3230534, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-4-[(4-METHYL-2-NITROPHENYL)AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "HISYRAAAHXMLNB-UHFFFAOYSA-M", "inchi": "InChI=1/C21H15N3O7S.Na/c1-10-6-7-13(15(8-10)24(27)28)23-14-9-16(32(29,30)31)19(22)18-17(14)20(25)11-4-2-3-5-12(11)21(18)26;/h2-9,23H,22H2,1H3,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(C=C4[N+](=O)[O-])C"}, {"compound_id": 3216747, "pref_name": "3,4P-DIMETHOXY-5,3P-DIHYDROXYFLAVONE, 7-O-GLUCURONIDE", "inchikey": "UKBHRTHHHQNBBM-USFRMQJTSA-N", "inchi": "InChI=1S/C23H22O13/c1-32-12-4-3-8(5-10(12)24)19-20(33-2)15(26)14-11(25)6-9(7-13(14)35-19)34-23-18(29)16(27)17(28)21(36-23)22(30)31/h3-7,16-18,21,23-25,27-29H,1-2H3,(H,30,31)/t16-,17-,18+,21-,23+/m0/s1", "smiles": "COc1ccc(cc1O)c1c(c(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)OC"}, {"compound_id": 3216817, "pref_name": "DIBUTYL SUBERATE", "inchikey": "LBXQUCHUHCBNTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O4/c1-3-5-13-19-15(17)11-9-7-8-10-12-16(18)20-14-6-4-2/h3-14H2,1-2H3", "smiles": "CCCCOC(=O)CCCCCCC(=O)OCCCC"}, {"compound_id": 3259263, "pref_name": "SPIRO[1,3-BENZODIOXOLE-2,1'-CYCLOHEXANE], 5,6-DINITRO-", "inchikey": "FTOUDLLHVRZGEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O6/c15-13(16)8-6-10-11(7-9(8)14(17)18)20-12(19-10)4-2-1-3-5-12/h6-7H,1-5H2", "smiles": "[O-][N+](=O)c1cc2c(OC3(CCCCC3)O2)cc1[N+](=O)[O-]"}, {"compound_id": 2123177, "pref_name": "BESIFLOXACIN HYDROCHLORIDE", "inchikey": "PMQBICKXAAKXAY-HNCPQSOCSA-N", "inchi": "InChI=1S/C19H21ClFN3O3.ClH/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23;/h7,9-11H,1-6,8,22H2,(H,26,27);1H/t10-;/m1./s1", "smiles": "Cl.N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1"}, {"compound_id": 3218653, "pref_name": "1-CHLORO-1-METHYLCYCLOOCTANE", "inchikey": "YXBVMMBBECLXQE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17Cl/c1-9(10)7-5-3-2-4-6-8-9/h2-8H2,1H3", "smiles": "ClC1(C)CCCCCCC1"}, {"compound_id": 3458131, "pref_name": "3,3'-(4-BENZYL-5-HYDROXY-2-OXO-6-PHENETHYLDIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)DIBENZONITRILE", "inchikey": "MHLVDKMRDDJFBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H32N4O2/c36-22-28-13-7-15-30(19-28)24-38-32(18-17-26-9-3-1-4-10-26)34(40)33(21-27-11-5-2-6-12-27)39(35(38)41)25-31-16-8-14-29(20-31)23-37/h1-16,19-20,32-34,40H,17-18,21,24-25H2", "smiles": "OC1C(CCc2ccccc2)N(Cc3cccc(c3)C#N)C(=O)N(Cc4cccc(c4)C#N)C1Cc5ccccc5"}, {"compound_id": 3203296, "pref_name": "BENZYL(3-CHLORO-2-HYDROXYPROPYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "AAZVLNHLLNLZEE-UHFFFAOYSA-M", "inchi": "InChI=1/C12H19ClNO.ClH/c1-14(2,10-12(15)8-13)9-11-6-4-3-5-7-11;/h3-7,12,15H,8-10H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].ClCC(O)C[N+](C)(C)CC=1C=CC=CC1"}, {"compound_id": 3237993, "pref_name": "7-OXA-3,20-DIAZADISPIRO[5.1.11.2]HENEICOSAN-21-ONE, 2,2,4,4-TETRAMETHYL-", "inchikey": "IVVLFHBYPHTMJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40N2O2/c1-19(2)16-21(17-20(3,4)24-19)18(25)23-22(26-21)14-12-10-8-6-5-7-9-11-13-15-22/h24H,5-17H2,1-4H3,(H,23,25)", "smiles": "CC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)NC2=O"}, {"compound_id": 3198298, "pref_name": "3-(PHENYLMETHYL)HEPTAN-4-ONE", "inchikey": "CGTCWTIGDNJZOX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3", "smiles": "O=C(CCC)C(CC=1C=CC=CC1)CC"}, {"compound_id": 3224816, "pref_name": "N-BENZOYL-L-METHIONINE", "inchikey": "PPFRJEXUPZWQPI-JTQLQIEISA-N", "inchi": "InChI=1S/C12H15NO3S/c1-17-8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1", "smiles": "CSCCC(NC(=O)c1ccccc1)C(=O)O"}, {"compound_id": 3212272, "pref_name": "ETHYL 4-ISOCYANATOBENZOATE", "inchikey": "CFEPCPHKICBCJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3/c1-2-14-10(13)8-3-5-9(6-4-8)11-7-12/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(cc1)N=C=O"}, {"compound_id": 3456856, "pref_name": "2-ACETYL-6-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)BENZOIC ACID", "inchikey": "NEJZCVTYWKTMRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O5S/c1-8(18)9-5-4-6-10(13(9)14(19)20)23-15-16-11(21-2)7-12(17-15)22-3/h4-7H,1-3H3,(H,19,20)", "smiles": "COc1cc(OC)nc(Sc2cccc(C(=O)C)c2C(=O)O)n1"}, {"compound_id": 3221277, "pref_name": "DELACHLOR", "inchikey": "BIQOEDQVNIYWPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22ClNO2/c1-11(2)9-19-10-17(14(18)8-16)15-12(3)6-5-7-13(15)4/h5-7,11H,8-10H2,1-4H3", "smiles": "CC(C)COCN(C(=O)CCl)c1c(C)cccc1C"}, {"compound_id": 3232536, "pref_name": 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"MHXHIBRHWIVYQD-RDBRRRDWSA-N", "inchi": "InChI=1S/C22H17IO11/c23-17-10(24)6-15-9(18(17)29)5-16(21(33-15)7-1-11(25)19(30)12(26)2-7)34-22(32)8-3-13(27)20(31)14(28)4-8/h1-4,6,16,21,24-31H,5H2/t16-,21-/m1/s1/i1T,2T,3T,4T", "smiles": "[3H]c1c(O)c(O)c(O)c([3H])c1[C@H]2Oc3cc(O)c(I)c(O)c3C[C@H]2OC(=O)c4c([3H])c(O)c(O)c(O)c4[3H]"}, {"compound_id": 3204038, "pref_name": "PEG-25 GLYCERYL TRIOLEATE", "inchikey": "AOWCOHYBGYRYGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O6/c1-9(13)4-16-7-12(18-6-11(3)15)8-17-5-10(2)14/h12H,4-8H2,1-3H3", "smiles": "CC(=O)COCC(COCC(C)=O)OCC(C)=O"}, {"compound_id": 3245683, "pref_name": "FOSAZEPAM", "inchikey": "JMYCGCXYZZHWMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN2O2P/c1-24(2,23)12-21-16-9-8-14(19)10-15(16)18(20-11-17(21)22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3", "smiles": "C[P](C)(=O)CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13"}, {"compound_id": 3439474, "pref_name": "2-(4-((3-BUTYL-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID", "inchikey": "DXDDCYBPJRZRBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O3S/c1-2-3-8-18-23-24-21(29)25(18)13-14-9-11-15(12-10-14)22-19(26)16-6-4-5-7-17(16)20(27)28/h4-7,9-12H,2-3,8,13H2,1H3,(H,22,26)(H,24,29)(H,27,28)", "smiles": "CCCCc1nnc(S)n1Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2"}, {"compound_id": 3242382, "pref_name": "TERT-BUTYL {(2S,3R)-3-HYDROXY-4-[(2-METHYLPROPYL)(4-NITROBENZENE-1-SULFONYL)AMINO]-1-PHENYLBUTAN-2-YL}CARBAMATE", "inchikey": "CQGKCZKCWMWXQP-XZOQPEGZSA-N", "inchi": "InChI=1S/C25H35N3O7S/c1-18(2)16-27(36(33,34)21-13-11-20(12-14-21)28(31)32)17-23(29)22(15-19-9-7-6-8-10-19)26-24(30)35-25(3,4)5/h6-14,18,22-23,29H,15-17H2,1-5H3,(H,26,30)/t22-,23+/m0/s1", "smiles": "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3229420, "pref_name": "N-[N-(BENZYLOXYCARBONYL)-L-LEUCYL]-L-LEUCINE", "inchikey": "XGJGWYRHLPSMLW-IRXDYDNUSA-N", "inchi": "InChI=1/C20H30N2O5/c1-13(2)10-16(18(23)21-17(19(24)25)11-14(3)4)22-20(26)27-12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)O)CC(C)C)CC(C)C"}, {"compound_id": 3249616, "pref_name": "TUBULAZOLE", "inchikey": "OGPIBXIQNMQSPY-JPYJTQIMSA-N", "inchi": "InChI=1S/C23H23Cl2N3O4S/c1-2-30-22(29)27-17-4-6-19(7-5-17)33-13-18-12-31-23(32-18,14-28-10-9-26-15-28)20-8-3-16(24)11-21(20)25/h3-11,15,18H,2,12-14H2,1H3,(H,27,29)/t18-,23+/m1/s1", "smiles": "CCOC(=O)Nc1ccc(SC[C@H]2CO[C@@](Cn3ccnc3)(O2)c4ccc(Cl)cc4Cl)cc1"}, {"compound_id": 3433505, "pref_name": "(E,E)-ALPHA-(METHOXYIMINO)-N-METHYL-2-[(((1-(6-METHYL-1HINDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL]PHENYLACETAMIDE", "inchikey": "ZTHVIPZCTJOCMN-LKZVIGDNSA-N", "inchi": "InChI=1S/C23H25N3O3/c1-15-9-10-17-12-19(13-20(17)11-15)16(2)25-29-14-18-7-5-6-8-21(18)22(26-28-4)23(27)24-3/h5-12H,13-14H2,1-4H3,(H,24,27)/b25-16+,26-22+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1CO\\N=C(/C)\\C2=Cc3ccc(C)cc3C2"}, {"compound_id": 3236322, "pref_name": "OXYDIETHYLENE STEARATE", "inchikey": "YKDMBTQVKVEMSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)44-37-35-43-36-38-45-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3241605, "pref_name": "N,N'-(9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2,6-DIYL)BISBENZAMIDE", "inchikey": "BEGIKIVKUQSREV-UHFFFAOYSA-N", "inchi": "InChI=1/C28H18N2O4/c31-25-22-14-12-20(30-28(34)18-9-5-2-6-10-18)16-24(22)26(32)21-13-11-19(15-23(21)25)29-27(33)17-7-3-1-4-8-17/h1-16H,(H,29,33)(H,30,34)", "smiles": "O=C(NC1=CC=C2C(=O)C3=CC(=CC=C3C(=O)C2=C1)NC(=O)C=4C=CC=CC4)C=5C=CC=CC5"}, {"compound_id": 3220790, "pref_name": "2,6-METHANO-3-BENZAZOCIN-8-OL, 6-ETHYL-1,2,3,4,5", "inchikey": "ZDXGFIXMPOUDFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3", "smiles": "CCC12CCN(CC3(O)CC3)C(Cc4ccc(O)cc14)C2(C)C"}, {"compound_id": 3216580, "pref_name": "(2S,3S,4S,5R)-6-[(5-BUTYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)AMINO]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "XXAPJWZTOWUCJN-OFBDQPAMSA-N", "inchi": "InChI=1S/C16H22N4O6/c1-2-3-4-8-7-10(20-9(18-8)5-6-17-20)19-15-13(23)11(21)12(22)14(26-15)16(24)25/h5-7,11-15,19,21-23H,2-4H2,1H3,(H,24,25)/t11-,12-,13+,14-,15?/m0/s1", "smiles": "CCCCc1cc(NC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)n2c(ccn2)n1"}, {"compound_id": 3211296, "pref_name": "2,4,5-TES", "inchikey": "YWNCRLWPJZLWGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl3O5S/c9-5-3-7(11)8(4-6(5)10)15-1-2-16-17(12,13)14/h3-4H,1-2H2,(H,12,13,14)", "smiles": "[Na+].[O-][S](=O)(=O)OCCOc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3262177, "pref_name": "PHENTHIAZAMINE", "inchikey": "PYSJLPAOBIGQPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2S/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)", "smiles": "Nc1nc(cs1)c1ccccc1"}, {"compound_id": 3455702, "pref_name": "COCHLIOQUINOL III", "inchikey": "NZJKQPGUCNBBAC-UYPVARLYSA-N", "inchi": "InChI=1S/C32H50O9/c1-10-16(2)24(34)18(4)23-19(15-17(3)33)25(35)22-26(36)27-30(7)13-11-20(29(5,6)37)40-21(30)12-14-31(27,8)41-28(22)32(23,38)39-9/h16,18,20-21,24,26-27,34,36-38H,10-15H2,1-9H3/t16-,18-,20+,21+,24+,26+,27+,30-,31+,32+/m0/s1", "smiles": "CC[C@H](C)[C@@H](O)[C@@H](C)C1=C(CC(=O)C)C(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](CC[C@]4(C)[C@H]3[C@@H]2O)C(C)(C)O)[C@]1(O)OC"}, {"compound_id": 3231334, "pref_name": "DICYCLOPROPYLKETONE", "inchikey": "BIPUHAHGLJKIPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O/c8-7(5-1-2-5)6-3-4-6/h5-6H,1-4H2", "smiles": "O=C(C1CC1)C1CC1"}, {"compound_id": 3258434, "pref_name": "8'-APO-\u00df-CAROTEN-8'-AL", "inchikey": "DFMMVLFMMAQXHZ-DOKBYWHISA-N", "inchi": "InChI=1/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3", "smiles": "O=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C"}, {"compound_id": 3196011, "pref_name": "N-BENZYL-1-PHENETHYLAMINE", "inchikey": "UPABQMWFWCMOFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2", "smiles": "C(Cc1ccccc1)NCc1ccccc1"}, {"compound_id": 3217927, "pref_name": "THIOFANOX SULFOXIDE", "inchikey": "NLMRMVVMKCKWFL-YRNVUSSQSA-N", "inchi": "InChI=1S/C9H18N2O3S/c1-9(2,3)7(6-15(5)13)11-14-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7+", "smiles": "CNC(=O)ON=C(/CS(C)=O)C(C)(C)C"}, {"compound_id": 3436475, "pref_name": "2-(PHENYL)-3-[4-(4-OXO-2-PHENYLQUINAZOLIN-3(4H)-YL)BENZOYL]-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "HLQHPCUKAIDHMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18N4O2S2/c34-26(33-28(37-29(36)31-33)21-11-5-2-6-12-21)20-15-17-22(18-16-20)32-25(19-9-3-1-4-10-19)30-24-14-8-7-13-23(24)27(32)35/h1-18H", "smiles": "[S-]c1n[n+](C(=O)c2ccc(cc2)N3C(=O)c4ccccc4N=C3c5ccccc5)c(s1)c6ccccc6"}, {"compound_id": 3218287, "pref_name": "ACETAMIDE, N,N'-(AZODI-4,1-PHENYLENE)BIS-", "inchikey": "JLFZFBSUNFGETA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O2/c1-11(21)17-13-3-7-15(8-4-13)19-20-16-9-5-14(6-10-16)18-12(2)22/h3-10H,1-2H3,(H,17,21)(H,18,22)/b20-19-", "smiles": "CC(=O)Nc1ccc(cc1)N=Nc1ccc(NC(=O)C)cc1"}, {"compound_id": 3204552, "pref_name": "D-GLUCITOL TRIS(BROMOACETATE)", "inchikey": "MTLASOOFKUSMEC-HBNNVMOKSA-N", "inchi": "InChI=1S/C12H17Br3O9/c13-1-8(18)22-5-7(23-9(19)2-14)12(24-10(20)3-15)11(21)6(17)4-16/h6-7,11-12,16-17,21H,1-5H2/t6-,7+,11-,12-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](OC(=O)CBr)[C@H](COC(=O)CBr)OC(=O)CBr"}, {"compound_id": 3200526, "pref_name": "BORNEOL PROPIONATE", "inchikey": "FAFMZORPAAGQFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3", "smiles": "CCC(=O)OC1CC2CCC1(C)C2(C)C"}, {"compound_id": 3241688, "pref_name": "2-PHENYL-1,3-DIOXOLANE-4-METHANOL", "inchikey": "AUDDNHGBAJNKEH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O3/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2", "smiles": "OCC1OC(OC1)C=2C=CC=CC2"}, {"compound_id": 3432058, "pref_name": "VERBENONE", "inchikey": "DCSCXTJOXBUFGB-SFYZADRCSA-N", "inchi": "InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1", "smiles": "CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C"}, {"compound_id": 3454268, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(3-FLUOROBENZOYL)BENZOHYDRAZIDE", "inchikey": "SISYMEZDIREZLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClFN2O2/c1-18(2,3)22(17(24)14-9-4-5-10-15(14)19)21-16(23)12-7-6-8-13(20)11-12/h4-11H,1-3H3,(H,21,23)", "smiles": "CC(C)(C)N(NC(=O)c1cccc(F)c1)C(=O)c2ccccc2Cl"}, {"compound_id": 3214131, "pref_name": "BUTYL 2-HYDROXYMETHYLETHYL MALEATE", "inchikey": "GONDRPXUQQSJOK-WAYWQWQTSA-N", "inchi": "InChI=1/C11H18O5/c1-2-3-8-15-10(13)5-6-11(14)16-9-4-7-12/h5-6,12H,2-4,7-9H2,1H3", "smiles": "O=C(OCCCO)C=CC(=O)OCCCC"}, {"compound_id": 3261029, "pref_name": "THIAZOLE, 2-PROPYL-", "inchikey": "CMOIEFFAOUQJPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NS/c1-2-3-6-7-4-5-8-6/h4-5H,2-3H2,1H3", "smiles": "CCCc1nccs1"}, {"compound_id": 3455377, "pref_name": "N-(3-CHLORO-4-(1,1,2,2-TETRAFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "XHSOPTBUHFYQMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClF6N2O4S/c17-8-6-7(4-5-11(8)30(28,29)16(22,23)14(20)21)24-15(27)25-13(26)12-9(18)2-1-3-10(12)19/h1-6,14H,(H2,24,25,26,27)", "smiles": "FC(F)C(F)(F)S(=O)(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl"}, {"compound_id": 3222790, "pref_name": "OCTANAMIDE, N-[4-[BIS[4-(DIETHYLAMINO)-2-METHYLPHENYL]METHYL]-2-METHOXYPHENYL]-", "inchikey": "LJQRYPCDQQFASR-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H55N3O2/c1-9-14-15-16-17-18-37(42)39-35-24-19-30(27-36(35)43-8)38(33-22-20-31(25-28(33)6)40(10-2)11-3)34-23-21-32(26-29(34)7)41(12-4)13-5/h19-27,38H,9-18H2,1-8H3,(H,39,42)", "smiles": "CCCCCCCC(=O)Nc1ccc(cc1OC)C(c1c(C)cc(cc1)N(CC)CC)c1c(C)cc(cc1)N(CC)CC"}, {"compound_id": 3199200, "pref_name": "TETRAHYDRO-5-OCTYL-1,3,5-TRIAZINE-2-THIOL", "inchikey": "WTMGBBOINJPJMV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H23N3S/c1-2-3-4-5-6-7-8-14-9-12-11(15)13-10-14/h9,11,13,15H,2-8,10H2,1H3", "smiles": "SC1N=CN(CN1)CCCCCCCC"}, {"compound_id": 3439581, "pref_name": "3-(3-(3,4-DIMETHOXYPHENYL)ACRYLOYL)-4-HYDROXY-2H-CHROMEN-2-ONE", "inchikey": "RUBJXVZKRXHSAL-VQHVLOKHSA-N", "inchi": "InChI=1S/C20H16O6/c1-24-16-10-8-12(11-17(16)25-2)7-9-14(21)18-19(22)13-5-3-4-6-15(13)26-20(18)23/h3-11,22H,1-2H3/b9-7+", "smiles": "COc1ccc(\\C=C\\C(=O)C2=C(O)c3ccccc3OC2=O)cc1OC"}, {"compound_id": 3448536, "pref_name": "3-DECYL-4-METHYLFURAN-2,5-DIONE", "inchikey": "XNLXHWJORBOFTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O3/c1-3-4-5-6-7-8-9-10-11-13-12(2)14(16)18-15(13)17/h3-11H2,1-2H3", "smiles": "CCCCCCCCCCC1=C(C)C(=O)OC1=O"}, {"compound_id": 3202056, "pref_name": "OCTACHLOROSTYRENE", "inchikey": "RUYUCCQRWINUHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8Cl8/c9-2-1(4(11)8(15)16)3(10)6(13)7(14)5(2)12", "smiles": "ClC(Cl)=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3257797, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 3-HYDROXY-, HYDRAZIDE", "inchikey": "FDNAQCWUERCJBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O2/c12-13-11(15)9-5-7-3-1-2-4-8(7)6-10(9)14/h1-6,14H,12H2,(H,13,15)", "smiles": "NNC(=O)c1c(O)cc2ccccc2c1"}, {"compound_id": 3206926, "pref_name": "2,2,4,4,6,8,8-HEPTAMETHYLNONANE", "inchikey": "VCLJODPNBNEBKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3", "smiles": "CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C"}, {"compound_id": 3260306, "pref_name": "4-FLUOROPHENYL ISOTHIOCYANATE", "inchikey": "NFIUJHJMCQQYDL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H", "smiles": "FC1=CC=C(N=C=S)C=C1"}, {"compound_id": 3443956, "pref_name": "N-(5-(METHYLTHIO)-1,3,4-THIADIAZOL-2-YL)QUINOLINE-4-CARBOXAMIDE", "inchikey": "BLHPOHFRAPHQEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4OS2/c1-19-13-17-16-12(20-13)15-11(18)9-6-7-14-10-5-3-2-4-8(9)10/h2-7H,1H3,(H,15,16,18)", "smiles": "CSc1nnc(NC(=O)c2ccnc3ccccc23)s1"}, {"compound_id": 3211730, "pref_name": "TRIETHOXY[2-(7-OXABICYCLO[4.1.0]HEPT-3-YL)ETHYL]SILANE", "smiles": "CCO[Si](CCC1CCC2C(C1)O2)(OCC)OCC"}, {"compound_id": 3207876, "pref_name": "TERT-BUTYL BICYCLO[2 2 2]PHOSPHOROTHIONATE", "inchikey": "VTBHBNXGFPTBJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3", "smiles": "CC(C)(C)C12COP(=S)(OC1)OC2"}, {"compound_id": 3236370, "pref_name": "4,4'-(ETHYLENEDIIMINO)BIS(4-OXOBUTYRIC) ACID", "inchikey": "LMGPYVMSTVLFIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O6/c13-7(1-3-9(15)16)11-5-6-12-8(14)2-4-10(17)18/h1-6H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)", "smiles": "OC(=O)CCC(=O)NCCNC(=O)CCC(=O)O"}, {"compound_id": 3438894, "pref_name": "2-(2-(BENZO[D][1,3]DIOXOL-5-YL)-2,3-DIHYDROBENZO[B][1,4]THIAZEPIN-4-YL)PHENOL", "inchikey": "WXVQTZUWIVVJBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17NO3S/c24-18-7-3-1-5-15(18)17-12-22(27-21-8-4-2-6-16(21)23-17)14-9-10-19-20(11-14)26-13-25-19/h1-11,22,24H,12-13H2", "smiles": "Oc1ccccc1C2=Nc3ccccc3SC(C2)c4ccc5OCOc5c4"}, {"compound_id": 2125954, "pref_name": "BENZTROPINE", "inchikey": "GIJXKZJWITVLHI-PMOLBWCYSA-N", "inchi": "InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+", "smiles": "CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2"}, {"compound_id": 3229642, "pref_name": "2,4-DINITROBENZENEBUTYRIC ACID", "inchikey": "SWEYUZMSQYUAIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O6/c13-10(14)3-1-2-7-4-5-8(11(15)16)6-9(7)12(17)18/h4-6H,1-3H2,(H,13,14)", "smiles": "[O-]C(=O)CCCc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3246234, "pref_name": "1-PHENYL-2-(PHENYLSULPHONYL)ETHAN-1-ONE", "inchikey": "DREVPGKOIZVPQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3S/c15-14(12-7-3-1-4-8-12)11-18(16,17)13-9-5-2-6-10-13/h1-10H,11H2", "smiles": "C1=CC=C(C=C1)C(=O)CS(=O)(=O)C2=CC=CC=C2"}, {"compound_id": 3218461, "pref_name": "BENZENAMINE, N,N-DIETHYL-2-METHYL-", "inchikey": "YQYUUNRAPYPAPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-4-12(5-2)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3", "smiles": "CCN(CC)c1c(C)cccc1"}, {"compound_id": 3210711, "pref_name": "DIAZENE, 1-CYCLOHEXYL-2-HYDROXY-, 1-OXIDE, POTASSIUM SALT (1:1)", "inchikey": "XKASBOWKUMMUIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N2O2.K/c9-8(10)7-6-4-2-1-3-5-6;/h6H,1-5H2;/q-1;+1", "smiles": "[K+].[O-][N+]([O-])=NC1CCCCC1"}, {"compound_id": 2125630, "pref_name": "ZOLEDRONIC ACID", "inchikey": "XRASPMIURGNCCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)", "smiles": "O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O"}, {"compound_id": 3431061, "pref_name": "3-(4-METHOXYPHENYL)-N-(PYRIDIN-3-YLMETHYL)IMIDAZO[1,2-B]PYRIDAZIN-6-AMINE", "inchikey": "HJWILQGSEREKTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O/c1-25-16-6-4-15(5-7-16)17-13-22-19-9-8-18(23-24(17)19)21-12-14-3-2-10-20-11-14/h2-11,13H,12H2,1H3,(H,21,23)", "smiles": "COc1ccc(cc1)c2cnc3ccc(NCc4cccnc4)nn23"}, {"compound_id": 3206181, "pref_name": "METHYL 5-SULPHO-O-ANISATE", "inchikey": "OTNVYRVUMVCGJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O6S/c1-14-8-4-3-6(16(11,12)13)5-7(8)9(10)15-2/h3-5H,1-2H3,(H,11,12,13)", "smiles": "COC(=O)c1c(OC)ccc(c1)S(=O)(=O)O"}, {"compound_id": 3255110, "pref_name": "4-CHLORO-4'-ISOPROPYLBUTYROPHENONE", "inchikey": "BGOQEVLEIPPQID-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClO/c1-10(2)11-5-7-12(8-6-11)13(15)4-3-9-14/h5-8,10H,3-4,9H2,1-2H3", "smiles": "CC(C)c1ccc(cc1)C(=O)CCCCl"}, {"compound_id": 3233932, "pref_name": "3-CYCLOHEXYLPROPYL BUTYRATE", "inchikey": "VHCFMFPGCLEABB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h12H,2-11H2,1H3", "smiles": "CCCC(=O)OCCCC1CCCCC1"}, {"compound_id": 3445815, "pref_name": "N-CHLOROACETYL-3-METHYL-2,6-BIS(P-METHYLPHENYL)PIPERIDIN-4-ONE", "inchikey": "IUCTXIDXIIZNOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClNO2/c1-14-4-8-17(9-5-14)19-12-20(25)16(3)22(24(19)21(26)13-23)18-10-6-15(2)7-11-18/h4-11,16,19,22H,12-13H2,1-3H3", "smiles": "CC1C(N(C(CC1=O)c2ccc(C)cc2)C(=O)CCl)c3ccc(C)cc3"}, {"compound_id": 3437731, "pref_name": "4-((-3-PHENYLALLYLIDENE)AMINO)PHENOL", "inchikey": "VGRRMDJXZDBXNE-JAFAMXRVSA-N", "inchi": "InChI=1S/C15H13NO/c17-15-10-8-14(9-11-15)16-12-4-7-13-5-2-1-3-6-13/h1-12,17H/b7-4+,16-12+", "smiles": "Oc1ccc(cc1)\\N=C\\C=C\\c2ccccc2"}, {"compound_id": 3254047, "pref_name": "N,N-DIMETHYLSTEARAMIDE", "inchikey": "BTSRIWFABHLYDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(2)3/h4-19H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(C)C"}, {"compound_id": 3446141, "pref_name": "3-[(2-(4-FLUROPHENYL)HYDRAZONO)METHYL]-4A,5,6,7,8,8A-HEXAHYDRO-2(1H)-QUINOXALINONE", "inchikey": "BQJRMZXQEZTJTL-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H17FN4O/c16-10-5-7-11(8-6-10)20-17-9-14-15(21)19-13-4-2-1-3-12(13)18-14/h5-9,12-13,20H,1-4H2,(H,19,21)/b17-9+", "smiles": "Fc1ccc(N\\N=C\\C2=NC3CCCCC3NC2=O)cc1"}, {"compound_id": 3249003, "pref_name": "1,1,2,2,3-PENTACHLOROPROPANE", "inchikey": "IYFMQUDCYNWFTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3Cl5/c4-1-3(7,8)2(5)6/h2H,1H2", "smiles": "ClCC(Cl)(Cl)C(Cl)Cl"}, {"compound_id": 3248781, "pref_name": "6-BROMO-2-PYRIDINE CARBOXALDEHYDE", "inchikey": "QWFHFNGMCPMOCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrNO/c7-6-3-1-2-5(4-9)8-6/h1-4H", "smiles": "Brc1cccc(C=O)n1"}, {"compound_id": 3246592, "pref_name": "GUANIDINE, N-CYANO-N',N''-BIS(METHOXYMETHYL)-", "inchikey": "UAITYSAJVWQMCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N4O2/c1-11-4-9-6(8-3-7)10-5-12-2/h4-5H2,1-2H3,(H2,8,9,10)", "smiles": "COCNC(=NCOC)NC#N"}, {"compound_id": 3237034, "pref_name": "2,5-CYCLOHEXADIEN-1-ONE, 4-[(4-AMINO-3-METHYLPHENYL)IMINO]-", "inchikey": "RWIMGHAFJNQGDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c1-9-8-11(4-7-13(9)14)15-10-2-5-12(16)6-3-10/h2-8H,14H2,1H3", "smiles": "Cc1c(N)ccc(c1)N=C1C=CC(=O)C=C1"}, {"compound_id": 3226529, "pref_name": "N-(3-(DIMETHYLAMINO)PROPYL)BUTYRAMIDE", "inchikey": "AOVABFFPPHZBST-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20N2O/c1-4-6-9(12)10-7-5-8-11(2)3/h4-8H2,1-3H3,(H,10,12)", "smiles": "CCCC(=O)NCCCN(C)C"}, {"compound_id": 3220523, "pref_name": "3-BUTENOIC ACID, ETHYL ESTER", "inchikey": "BFMKFCLXZSUVPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3H,1,4-5H2,2H3", "smiles": "CCOC(=O)CC=C"}, {"compound_id": 3456944, "pref_name": "N-CYANOMETHYL-4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "WXZXGEGNGFOEJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O3S/c1-9-18-13(14(22-9)15(19)17-7-6-16)10-4-5-11(20-2)12(8-10)21-3/h4-5,8H,7H2,1-3H3,(H,17,19)", "smiles": "COc1ccc(cc1OC)c2nc(C)sc2C(=O)NCC#N"}, {"compound_id": 3230376, "pref_name": "NEMADECTIN", "inchikey": "YNFMRVVYUVPIAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3", "smiles": "CC(C)C=C(C)C1OC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)CC(O)C1C"}, {"compound_id": 3234615, "pref_name": "BUTANEDIOIC ACID, 2-OXO-3-PHENYL-, 1,4-DIETHYL ESTER", "inchikey": "KSOKJSQCASQKMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O5/c1-3-18-13(16)11(10-8-6-5-7-9-10)12(15)14(17)19-4-2/h5-9,11H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(C(=O)C(=O)OCC)c1ccccc1"}, {"compound_id": 3241061, "pref_name": "(3\u0392,5\u0392,22\u0391)-26-(\u0392-D-GLUCOPYRANOSYLOXY)-22-HYDROXYFUROSTAN-3-YL 2-O-\u0392-D-GLUCOPYRANOSYL-\u0392-D-GLUCOPYRANOSIDE (OFFICINALISNIN I)", "inchikey": "SORUXVRKWOHYEO-GFLMTWJHSA-N", "inchi": "InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19?,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1", "smiles": "C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O"}, {"compound_id": 3220914, "pref_name": "1,3-BIS(4-AMINOPHENOXY)BENZENE", "inchikey": "WUPRYUDHUFLKFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O2/c19-13-4-8-15(9-5-13)21-17-2-1-3-18(12-17)22-16-10-6-14(20)7-11-16/h1-12H,19-20H2", "smiles": "Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1"}, {"compound_id": 3216494, "pref_name": "4,4'-METHYLENEBIS(2,6-XYLIDINE)", "inchikey": "OMHOXRVODFQGCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h5-8H,9,18-19H2,1-4H3", "smiles": "Cc1cc(Cc2cc(C)c(N)c(C)c2)cc(C)c1N"}, {"compound_id": 3212390, "pref_name": "(+/-)-3-BUTYN-2-OL", "inchikey": "GKPOMITUDGXOSB-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3/t4-/m1/s1", "smiles": "CC(O)C#C"}, {"compound_id": 3445062, "pref_name": "DIPROPYL 4-(2-(4-CHLOROPHENYL)THIAZOL-4-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "OREUFUZTSYPHMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27ClN2O4S/c1-5-11-30-23(28)19-14(3)26-15(4)20(24(29)31-12-6-2)21(19)18-13-32-22(27-18)16-7-9-17(25)10-8-16/h7-10,13,21,26H,5-6,11-12H2,1-4H3", "smiles": "CCCOC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OCCC)C"}, {"compound_id": 3198058, "pref_name": "HEXOBARBITAL", "inchikey": "UYXAWHWODHRRMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)", "smiles": "CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1"}, {"compound_id": 3432603, "pref_name": "N4,N5-DIPROPYL-3-((PYRIDIN-2-YLTHIO)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "KEZKQHGDGQDNOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O3S/c1-3-8-19-16(22)14-12(11-25-13-7-5-6-10-18-13)21-24-15(14)17(23)20-9-4-2/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,19,22)(H,20,23)", "smiles": "CCCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCCC"}, {"compound_id": 3441242, "pref_name": "1-I-PROPYL-3-(ALPHA-HYDROXY-4-METHYLBENZYLIDENE)PYRROLIDINE-2,4-DIONE ", "inchikey": "MYTJCVCEPQZZSI-YPKPFQOOSA-N", "inchi": "InChI=1S/C15H17NO3/c1-9(2)16-8-12(17)13(15(16)19)14(18)11-6-4-10(3)5-7-11/h4-7,9,18H,8H2,1-3H3/b14-13-", "smiles": "CC(C)N1CC(=O)\\C(=C(\\O)/c2ccc(C)cc2)\\C1=O"}, {"compound_id": 3199345, "pref_name": "DECAHYDRO-2-ISOPROPENYL-4,7-METHANOAZULENE-8-METHYL ACETATE", "inchikey": "UXWPXANNVJOPOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-10(2)14-7-15-12-4-5-13(6-12)17(16(15)8-14)9-19-11(3)18/h12-17H,1,4-9H2,2-3H3", "smiles": "CC(=C)C1CC2C3CCC(C3)C(COC(C)=O)C2C1"}, {"compound_id": 3213009, "pref_name": "3-(DODECYLAMINO)PROPANE-1,2-DIOL", "inchikey": "VWGWFMQZURGKKK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-15(18)14-17/h15-18H,2-14H2,1H3", "smiles": "OCC(O)CNCCCCCCCCCCCC"}, {"compound_id": 3449170, "pref_name": "1-ALLYL-3-BUTOXY-2-ETHOXYBENZENE", "inchikey": "OMWKQDJLDQHHJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-4-7-12-17-14-11-8-10-13(9-5-2)15(14)16-6-3/h5,8,10-11H,2,4,6-7,9,12H2,1,3H3", "smiles": "CCCCOc1cccc(CC=C)c1OCC"}, {"compound_id": 3432006, "pref_name": "SID24821545 ", "inchikey": "KEVOFPICRVTBPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N4/c11-9-7-5-6-3-1-2-4-8(6)12-10(7)14-13-9/h1-5H,(H3,11,12,13,14)", "smiles": "Nc1[nH]nc2nc3ccccc3cc12"}, {"compound_id": 3227060, "pref_name": "4-AMINOBENZENESULFONIC ACID", "inchikey": "HVBSAKJJOYLTQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)", "smiles": "S(c1ccc(N)cc1)(O)(=O)=O"}, {"compound_id": 3433647, "pref_name": "LINALOOL OXIDE", "inchikey": "SATQWIIUJKWZNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-5-10(4,11)7-6-8-9(2,3)12-8/h5,8,11H,1,6-7H2,2-4H3", "smiles": "CC(O)(CCC1OC1(C)C)C=C"}, {"compound_id": 3194610, "pref_name": "TRIMETHYL-2-[(1-OXOALLYL)OXY]PROPYLAMMONIUM CHLORIDE", "inchikey": "SFLBDBJLRVHQLY-UHFFFAOYSA-M", "inchi": "InChI=1/C9H18NO2.ClH/c1-6-9(11)12-8(2)7-10(3,4)5;/h6,8H,1,7H2,2-5H3;1H/q+1;/p-1", "smiles": "[Cl-].CC(C[N+](C)(C)C)OC(=O)C=C"}, {"compound_id": 3216781, "pref_name": "OXAMETACIN", "inchikey": "AJRNYCDWNITGHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9,25H,10H2,1-2H3,(H,21,23)", "smiles": "COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)NO"}, {"compound_id": 3204911, "pref_name": "ACETAMIDE, N-(3-CHLORO-2-ANTHRAQUINONYL)-", "inchikey": "AHCFUKJIRUAIDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClNO3/c1-8(19)18-14-7-12-11(6-13(14)17)15(20)9-4-2-3-5-10(9)16(12)21/h2-7H,1H3,(H,18,19)", "smiles": "CC(=O)Nc1c(Cl)cc2C(=O)c3c(cccc3)C(=O)c2c1"}, {"compound_id": 3433275, "pref_name": "2-ETHOXYETHYL 3-(4-CHLOROBENZYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "XORBJMBVBBUMDO-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H23ClN2O3/c1-4-23-9-10-24-18(22)16(11-20)17(13(2)3)21-12-14-5-7-15(19)8-6-14/h5-8,13,21H,4,9-10,12H2,1-3H3/b17-16-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(Cl)cc1)\\C(C)C)\\C#N"}, {"compound_id": 3206360, "pref_name": "PHOSPHORIC ACID, ZIRCONIUM(4+) SALT (2:1)", "inchikey": "QOKYJGZIKILTCY-UHFFFAOYSA-J", "inchi": "InChI=1S/2H3O4P.Zr/c2*1-5(2,3)4;/h2*(H3,1,2,3,4);/q;;+4/p-4", "smiles": "[Zr+4].OP([O-])([O-])=O.OP([O-])([O-])=O"}, {"compound_id": 3253727, "pref_name": "ACETOACETIC ACID", "inchikey": "WDJHALXBUFZDSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)", "smiles": "CC(=O)CC(=O)O"}, {"compound_id": 2128643, "pref_name": "VELIPARIB", "inchikey": "JNAHVYVRKWKWKQ-CYBMUJFWSA-N", "inchi": "InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1", "smiles": "C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1"}, {"compound_id": 3235391, "pref_name": "BUTYL FLUOROACETATE", "inchikey": "FZXXGBGMLALCIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11FO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3", "smiles": "CCCCOC(=O)CF"}, {"compound_id": 3228893, "pref_name": "BENZENESULFONYL FLUORIDE, 4-(ACETYLAMINO)-", "inchikey": "HRQHLUBMODFETM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8FNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)F"}, {"compound_id": 3226796, "pref_name": "PROPANAMIDE, N-[2-[(2-CYANO-6-IODO-4-NITROPHENYL)AZO]-5-(DIMETHYLAMINO)PHENYL]-", "inchikey": "WPPWYKPFBBRQQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17IN6O3/c1-4-17(26)21-16-9-12(24(2)3)5-6-15(16)22-23-18-11(10-20)7-13(25(27)28)8-14(18)19/h5-9H,4H2,1-3H3,(H,21,26)", "smiles": "CCC(=O)Nc1c(ccc(c1)N(C)C)N=Nc1c(I)cc(cc1C#N)[N+](=O)[O-]"}, {"compound_id": 3257252, "pref_name": "RANITIDINE TP 32", "inchikey": "CUHUMGUJAOWGIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9N3O2/c1-5-3(4)2-6(7)8/h3,5H,2,4H2,1H3", "smiles": "CNC(N)C[N+]([O-])=O"}, {"compound_id": 3428609, "pref_name": "6-HYDROXYFLAVONE", "inchikey": "GPZYYYGYCRFPBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H", "smiles": "Oc1ccc2OC(=CC(=O)c2c1)c3ccccc3"}, {"compound_id": 2126272, "pref_name": "CLAVULANATE POTASSIUM", "inchikey": "ABVRVIZBZKUTMK-JSYANWSFSA-M", "inchi": "InChI=1S/C8H9NO5.K/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h1,6-7,10H,2-3H2,(H,12,13);/q;+1/p-1/b4-1-;/t6-,7-;/m1./s1", "smiles": "O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[K+]"}, {"compound_id": 3253869, "pref_name": "FEXARAMINE", "inchikey": "VLQTUNDJHLEFEQ-KGENOOAVSA-N", "inchi": "InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+", "smiles": "COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1"}, {"compound_id": 3248777, "pref_name": "3-(1-HYDROXYETHYL)-3-METHYLPYRROLIDINE-2,5-DIONE", "inchikey": "YPHULFCUFXXVGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-4(9)7(2)3-5(10)8-6(7)11/h4,9H,3H2,1-2H3,(H,8,10,11)", "smiles": "CC(C1(C)CC(=NC1=O)O)O"}, {"compound_id": 3223580, "pref_name": "6,6-BIS(2-METHOXYETHOXY)OXIRAN-11-YL-2,5,10-TRIOXA-6-SILAUNDECANE", "inchikey": "CESKYMDZTHKIPO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32O8Si/c1-16-6-9-21-24(22-10-7-17-2,23-11-8-18-3)12-4-5-19-13-15-14-20-15/h15H,4-14H2,1-3H3", "smiles": "O(C)CCO[Si](OCCOC)(OCCOC)CCCOCC1OC1"}, {"compound_id": 3234654, "pref_name": "3,4-DIHYDRO-2,5-DIMETHYL-2H-PYRAN-2-CARBALDEHYDE", "inchikey": "DYVJZCIYRQUXBA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O2/c1-7-3-4-8(2,6-9)10-5-7/h5-6H,3-4H2,1-2H3", "smiles": "O=CC1(OC=C(C)CC1)C"}, {"compound_id": 3261010, "pref_name": "N-ETHYL-N-[2-(HEXYLOXY)ETHYL]-4-[(5-NITROTHIAZOL-2-YL)AZO]ANILINE", "inchikey": "HESORDYNQVXDHT-UHFFFAOYSA-N", "inchi": "InChI=1/C19H27N5O3S/c1-3-5-6-7-13-27-14-12-23(4-2)17-10-8-16(9-11-17)21-22-19-20-15-18(28-19)24(25)26/h8-11,15H,3-7,12-14H2,1-2H3", "smiles": "O=[N+]([O-])C=1SC(N=NC2=CC=C(C=C2)N(CC)CCOCCCCCC)=NC1"}, {"compound_id": 3218276, "pref_name": "(Z)-HEX-3-ENYL HEPTANOATE", "inchikey": "KBBLMMCEHYHHIW-VURMDHGXSA-N", "inchi": "InChI=1/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h6,8H,3-5,7,9-12H2,1-2H3", "smiles": "O=C(OCCC=CCC)CCCCCC"}, {"compound_id": 3436124, "pref_name": "3-CARBAMOYL-1-{[(4-ACETYLSULFAMOYL)-PHENYLCARBAMOYL]-METHYL}-PYRIDINIUM CHLORIDE", "inchikey": "PBNAEEJXTKDYBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O5S.ClH/c1-11(21)19-26(24,25)14-6-4-13(5-7-14)18-15(22)10-20-8-2-3-12(9-20)16(17)23;/h2-9H,10H2,1H3,(H3-,17,18,19,21,22,23);1H", "smiles": "[Cl-].CC(=O)NS(=O)(=O)c1ccc(NC(=O)C[n+]2cccc(c2)C(=O)N)cc1"}, {"compound_id": 3460987, "pref_name": "PULEGONE", "inchikey": "NZGWDASTMWDZIW-MRVPVSSYSA-N", "inchi": "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1", "smiles": "C[C@@H]1CCC(=C(C)C)C(=O)C1"}, {"compound_id": 3193801, "pref_name": "THUJIC ACID", "inchikey": "JHHXPQAUADQJBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-10(2)6-3-4-8(5-7-10)9(11)12/h3-7H,1-2H3,(H,11,12)", "smiles": "CC1(C)C=CC=C(C=C1)C(O)=O"}, {"compound_id": 3231792, "pref_name": "CORNECAIN", "inchikey": "SIVHMKRQTQHNIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O3/c1-4-9-16-13-7-5-12(6-8-13)15(19)20-11-14(18)10-17(2)3/h5-8,14,16,18H,4,9-11H2,1-3H3", "smiles": "CCCNc1ccc(cc1)C(=O)OCC(O)CN(C)C"}, {"compound_id": 3232021, "pref_name": "1-METHYL-2-PHENYLPIPERIDINE", "inchikey": "BWKXKKCHHWEDFS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17N/c1-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3", "smiles": "C=1C=CC(=CC1)C2N(C)CCCC2"}, {"compound_id": 3454105, "pref_name": "N,N-DIETHYL-N'-TOSYLISOBUTYRIMIDAMIDE", "inchikey": "ZDISNWONQUIOAY-NXVVXOECSA-N", "inchi": "InChI=1S/C15H24N2O2S/c1-6-17(7-2)15(12(3)4)16-20(18,19)14-10-8-13(5)9-11-14/h8-12H,6-7H2,1-5H3/b16-15-", "smiles": "CCN(CC)\\C(=N/S(=O)(=O)c1ccc(C)cc1)\\C(C)C"}, {"compound_id": 3194577, "pref_name": "AZASPIRACID 4", "inchikey": "OVUUSRBSEMRJGT-JOAUMJRMSA-N", "inchi": 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"inchikey": "UOACKFBJUYNSLK-XRKIENNPSA-N", "inchi": "InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1"}, {"compound_id": 3235367, "pref_name": "(2S,3S,4S,5R)-6-[1-(9H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "PUVQFGCELBOSRN-VWRHRJFVSA-N", "inchi": "InChI=1S/C30H34N2O10/c1-38-21-10-4-5-11-22(21)39-14-13-31-15-17(41-30-27(35)25(33)26(34)28(42-30)29(36)37)16-40-23-12-6-9-20-24(23)18-7-2-3-8-19(18)32-20/h2-12,17,25-28,30-35H,13-16H2,1H3,(H,36,37)/t17?,25-,26-,27+,28-,30?/m0/s1", "smiles": "COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3212831, "pref_name": "3,4-DICHLOROTOLUENE", "inchikey": "WYUIWKFIFOJVKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3", "smiles": "Cc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3194334, "pref_name": "2,4-DIMETHYL-6-(1-METHYLBUTYL)BENZENE-1,3-DIAMINE", "inchikey": "HPRFHIODVYDJFL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22N2/c1-5-6-8(2)11-7-9(3)12(14)10(4)13(11)15/h7-8H,5-6,14-15H2,1-4H3", "smiles": "NC1=C(C=C(C(N)=C1C)C(C)CCC)C"}, {"compound_id": 3444443, "pref_name": "7-CHLORO-6-(4-(TRIFLUOROMETHOXY)PHENYLAMINO)QUINAZOLINE-5,8-DIONE", "inchikey": "BXBYNJAYPSRORU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7ClF3N3O3/c16-10-12(13(23)9-5-20-6-21-11(9)14(10)24)22-7-1-3-8(4-2-7)25-15(17,18)19/h1-6,22H", "smiles": "FC(F)(F)Oc1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)cc1"}, {"compound_id": 3225084, "pref_name": "2-PROPENOIC ACID, 1,3,5-TRIAZINE-2,4,6-TRIYLTRI-2,1-ETHANEDIYL ESTER", "inchikey": "GAZROXINNVTWDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O6/c1-4-16(22)25-10-7-13-19-14(8-11-26-17(23)5-2)21-15(20-13)9-12-27-18(24)6-3/h4-6H,1-3,7-12H2", "smiles": "C=CC(=O)OCCc1nc(CCOC(=O)C=C)nc(CCOC(=O)C=C)n1"}, {"compound_id": 3214343, "pref_name": "(2-HYDROXYETHYL) HYDROGEN ADIPATE", "inchikey": "YXCHMHANQUUDOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)", "smiles": "OCCOC(=O)CCCCC(=O)O"}, {"compound_id": 2324020, "pref_name": "NIZATIDINE", "inchikey": "SGXXNSQHWDMGGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3", "smiles": "CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1"}, {"compound_id": 3233218, "pref_name": "2H-1,3,4-OXADIAZIN-2-ONE, 3,6-DIHYDRO-5-PHENYL-", "inchikey": "RUWHMZIBEYGMPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O2/c12-9-11-10-8(6-13-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)", "smiles": "O=C1NN=C(CO1)c1ccccc1"}, {"compound_id": 2324094, "pref_name": "CX-5461", "inchikey": "XGPBJCHFROADCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)", "smiles": "Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1"}, {"compound_id": 3253734, "pref_name": "(Z)-PENT-2-EN-1-YL ACETATE", "inchikey": "WGGJTPQHVFOGPN-PLNGDYQASA-N", "inchi": "InChI=1/C7H12O2/c1-3-4-5-6-9-7(2)8/h4-5H,3,6H2,1-2H3", "smiles": "O=C(OCC=CCC)C"}, {"compound_id": 3197288, "pref_name": "2-(4,6-DIMETHYL-3-CYCLOHEXEN-1-YL)-1,3-DIOXOLANE", "inchikey": "BXFGKPXLIYETAH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-8-3-4-10(9(2)7-8)11-12-5-6-13-11/h3,9-11H,4-7H2,1-2H3", "smiles": "O1CCOC1C2CC=C(C)CC2C"}, {"compound_id": 3427804, "pref_name": "(2S)-2-(3,4-DICHLOROPHENYL)-N-(DIMETHYLSULFAMOYL)-N-METHYL-4-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTAN-1-AMINE ", "inchikey": "AXMFPMPIDBXVKP-DKVUXROGSA-N", "inchi": "InChI=1S/C25H33Cl2N3O3S2/c1-28(2)35(32,33)29(3)17-20(19-8-9-22(26)23(27)16-19)10-13-30-14-11-25(12-15-30)18-34(31)24-7-5-4-6-21(24)25/h4-9,16,20H,10-15,17-18H2,1-3H3/t20-,34?/m1/s1", "smiles": "CN(C)S(=O)(=O)N(C)C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4"}, {"compound_id": 3243611, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 20 EO", "inchikey": "JKXYOQDLERSFPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C58H118O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-60-21-23-62-25-27-64-29-31-66-33-35-68-37-39-70-41-43-72-45-47-74-49-51-76-53-55-78-57-58-79-56-54-77-52-50-75-48-46-73-44-42-71-40-38-69-36-34-67-32-30-65-28-26-63-24-22-61-20-18-59/h59H,2-58H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3231574, "pref_name": "N-[(1,1-DIMETHYLETHOXY)CARBONYL]-O-(PHENYLMETHYL)-L-SERINE", "inchikey": "DMBKPDOAQVGTST-LBPRGKRZSA-N", "inchi": "InChI=1/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)COCC=1C=CC=CC1"}, {"compound_id": 2125107, "pref_name": "QUINAPRIL HYDROCHLORIDE", "inchikey": "IBBLRJGOOANPTQ-JKVLGAQCSA-N", "inchi": "InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl"}, {"compound_id": 3240593, "pref_name": "TROPINE", "inchikey": "CYHOMWAPJJPNMW-JIGDXULJSA-N", "inchi": "InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+", "smiles": "CN1C2CCC1CC(C2)O"}, {"compound_id": 2323698, "pref_name": "LX-7101", "inchikey": "PWPNYABQEOGNNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)", "smiles": "Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12"}, {"compound_id": 3455177, "pref_name": "PHENYL 2,2-DICHLORO-3,3-DIMETHYLCYCLOPROPANECARBOXYLATE", "inchikey": "PIWOUNNQGDNFAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12Cl2O2/c1-11(2)9(12(11,13)14)10(15)16-8-6-4-3-5-7-8/h3-7,9H,1-2H3", "smiles": "CC1(C)C(C(=O)Oc2ccccc2)C1(Cl)Cl"}, {"compound_id": 3448651, "pref_name": "3-DIETHOXYTHIOPHOSPHORYLAMIDO-2-(2',3',4',6'-TETRA-O-ACETYL-BETA-D-GLUCOPYRANOSYL-1'-IMINO)THIAZOLIDINE-4-ONE", "inchikey": "WRMRXXBZXIXCAR-RKAXHSGFSA-N", "inchi": "InChI=1S/C21H32N3O12PS2/c1-7-31-37(38,32-8-2)23-24-16(29)10-39-21(24)22-20-19(35-14(6)28)18(34-13(5)27)17(33-12(4)26)15(36-20)9-30-11(3)25/h15,17-20H,7-10H2,1-6H3,(H,23,38)/b22-21+/t15-,17-,18+,19-,20-/m1/s1", "smiles": "CCOP(=S)(NN1C(=O)CS/C/1=N/[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)OCC"}, {"compound_id": 3429553, "pref_name": "2-PHENYLAMINO-5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOLE ", "inchikey": "OAISFYDENRELHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClN3S/c15-11-8-6-10(7-9-11)13-17-18-14(19-13)16-12-4-2-1-3-5-12/h1-9H,(H,16,18)", "smiles": "Clc1ccc(cc1)c2nnc(Nc3ccccc3)s2"}, {"compound_id": 2321593, "pref_name": "GS-9667", "inchikey": "IZRXENCTXNMAMI-DIJFLQFKSA-N", "inchi": "InChI=1S/C21H24FN5O4S/c22-11-4-1-2-7-15(11)32-8-14-17(29)18(30)21(31-14)27-10-25-16-19(23-9-24-20(16)27)26-12-5-3-6-13(12)28/h1-2,4,7,9-10,12-14,17-18,21,28-30H,3,5-6,8H2,(H,23,24,26)/t12-,13-,14-,17-,18-,21-/m1/s1", "smiles": "O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(N[C@@H]3CCC[C@H]3O)ncnc21"}, {"compound_id": 3248567, "pref_name": "(E)-4-[3-BROMO-1-(4-NITROPHENYL)-1-PROPENYL]-4'-CHLORO-1,1'-BIPHENYL", "inchikey": "GQBFSMFIHUYXCM-FYJGNVAPSA-N", "inchi": "InChI=1/C21H15BrClNO2/c22-14-13-21(18-7-11-20(12-8-18)24(25)26)17-3-1-15(2-4-17)16-5-9-19(23)10-6-16/h1-13H,14H2", "smiles": "O=[N+]([O-])C1=CC=C(C=C1)C(=CCBr)C2=CC=C(C=C2)C=3C=CC(Cl)=CC3"}, {"compound_id": 3218697, "pref_name": "2,6-DIMETHYL-3-PYRIDYLAMINE", "inchikey": "WISXXOGOMDYNSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-5-3-4-7(8)6(2)9-5/h3-4H,8H2,1-2H3", "smiles": "Cc1ccc(N)c(C)n1"}, {"compound_id": 3233931, "pref_name": "VINYL CYCLOHEXANECARBOXYLATE", "inchikey": "JZRGFKQYQJKGAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2,8H,1,3-7H2", "smiles": "C=COC(=O)C1CCCCC1"}, {"compound_id": 3428182, "pref_name": "N-[4-(3-CHLORO-4-FLUORO-PHENYLAMINO)-3-CYANO-QUINOLIN-6-YL]-2-MORPHOLIN-4-YLMETHYL-ACRYLAMIDE ", "inchikey": "FZGMFMLMNGWHRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21ClFN5O2/c1-15(14-31-6-8-33-9-7-31)24(32)30-17-3-5-22-19(10-17)23(16(12-27)13-28-22)29-18-2-4-21(26)20(25)11-18/h2-5,10-11,13H,1,6-9,14H2,(H,28,29)(H,30,32)", "smiles": "Fc1ccc(Nc2c(cnc3ccc(NC(=O)C(=C)CN4CCOCC4)cc23)C#N)cc1Cl"}, {"compound_id": 3253248, "pref_name": "CETETH-8 PHOSPHATE", "inchikey": "OLORIKAYHUAJHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23-24(19,20)21/h2-18H2,1H3,(H2,19,20,21)", "smiles": "CCCCCCCCCCCCCCCCOCCO[P](O)(O)=O"}, {"compound_id": 3439318, "pref_name": "1-(2-(2,3-DIFLUOROPHENYL)-7-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-N,N-DIMETHYLMETHANAMINE", "inchikey": "JAFNMGRGYIUXLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17F2N3/c1-11-7-8-22-14(10-21(2)3)17(20-15(22)9-11)12-5-4-6-13(18)16(12)19/h4-9H,10H2,1-3H3", "smiles": "CN(C)Cc1c(nc2cc(C)ccn12)c3cccc(F)c3F"}, {"compound_id": 3221904, "pref_name": "ORANGE LEAD", "inchikey": "WEXOYNJOHFQTBM-UHFFFAOYSA-N", "inchi": "InChI=1S/4O.3Pb.2H", "smiles": "O1[PbH]2O[PbH]1O[Pb]O2"}, {"compound_id": 3436084, "pref_name": "DIMETHYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "QDLSOIJBCSAARG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3O4/c1-6-8(13(19)21-3)10(11-12(15)17-5-16-11)9(7(2)18-6)14(20)22-4/h5,10,18H,1-4H3,(H,16,17)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OC)C"}, {"compound_id": 3261478, "pref_name": "MADECASSIC ACID", "inchikey": "PRAUVHZJPXOEIF-AOLYGAPISA-N", "inchi": "InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1", "smiles": "C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C"}, {"compound_id": 3241095, "pref_name": "1,3,3-TRIMETHYLTRICYCLO[2.2.1.02,6]HEPTANE", "inchikey": "NZXWDTCLMXDSHY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16/c1-9(2)6-4-7-8(9)10(7,3)5-6/h6-8H,4-5H2,1-3H3", "smiles": "CC1(C)C2CC3C1C3(C)C2"}, {"compound_id": 3240991, "pref_name": "L-CYSTINE, N,N'-BIS(1-OXOHEXADECYL)-", "inchikey": "JIUGOZSZLYKDDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H72N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(41)39-33(37(43)44)31-47-48-32-34(38(45)46)40-36(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46)", "smiles": "CCCCCCCCCCCCCCCC(=O)NC(CSSCC(NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O"}, {"compound_id": 3213460, "pref_name": "ISOPENTADECAN-1-OL", "inchikey": "FDAZSZUYCOPJED-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32O/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h15-16H,3-14H2,1-2H3", "smiles": "OCCCCCCCCCCCCC(C)C"}, {"compound_id": 3257470, "pref_name": "2-[(4-AMINOPHENYL)AZO]-1,3-DIMETHYL-1H-IMIDAZOLIUM CHLORIDE", "inchikey": "HNHIXHZUQXUYPW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15N5.ClH/c1-15-7-8-16(2)11(15)14-13-10-5-3-9(12)4-6-10;/h3-8,11H,12H2,1-2H3;1H", "smiles": "[Cl-].N(=NC1N(C=C[NH+]1C)C)C2=CC=C(N)C=C2"}, {"compound_id": 3459124, "pref_name": "1-(5-CHLORO-2-HYDROXYPHENYL)-3-(3,4-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "SEXLWJRBWGLPOV-ZZXKWVIFSA-N", "inchi": "InChI=1S/C17H15ClO4/c1-21-16-8-4-11(9-17(16)22-2)3-6-14(19)13-10-12(18)5-7-15(13)20/h3-10,20H,1-2H3/b6-3+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc(Cl)ccc2O)cc1OC"}, {"compound_id": 3242027, "pref_name": "P-ISOPROPENYLACETOPHENONE", "inchikey": "WMVUYUVKNFDYAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-7H,1H2,2-3H3", "smiles": "O=C(c1ccc(C(=C)C)cc1)C"}, {"compound_id": 3436550, "pref_name": "2-(4-METHYLPHENYL)-4-(4-METHYLSULFONYLPHENYL)-5-PHENYL-1H-IMIDAZOLE", "inchikey": "RDKAJDWVGICSPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O2S/c1-16-8-10-19(11-9-16)23-24-21(17-6-4-3-5-7-17)22(25-23)18-12-14-20(15-13-18)28(2,26)27/h3-15H,1-2H3,(H,24,25)", "smiles": "Cc1ccc(cc1)c2nc(c3ccc(cc3)S(=O)(=O)C)c([nH]2)c4ccccc4"}, {"compound_id": 3231427, "pref_name": "4-NITRO-1H-IMIDAZOLE, SODIUM SALT", "inchikey": "ULJHAULTNLFGRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3O2/c7-6(8)3-1-4-2-5-3/h1,3,5H,2H2", "smiles": "[Na+].[O-][N+](=O)[C-]1NCN=C1"}, {"compound_id": 3456664, "pref_name": "3-(4-BROMO-3-METHYLPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "FNYVJSIJEZDHCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrF3OS/c1-6-4-7(2-3-8(6)11)16-5-9(15)10(12,13)14/h2-4H,5H2,1H3", "smiles": "Cc1cc(SCC(=O)C(F)(F)F)ccc1Br"}, {"compound_id": 3440551, "pref_name": "PINORESINOL-4'-O-[3',6'-O-(E)-DIFERULOYL]-BETA-D-GLUCOPYRANOSIDE", "inchikey": "LVCYOGTWEKMMSO-PMGFHEBOSA-N", "inchi": "InChI=1S/C46H48O17/c1-54-34-17-24(5-11-30(34)47)7-15-39(50)58-23-38-41(52)45(63-40(51)16-8-25-6-12-31(48)35(18-25)55-2)42(53)46(62-38)61-33-14-10-27(20-37(33)57-4)44-29-22-59-43(28(29)21-60-44)26-9-13-32(49)36(19-26)56-3/h5-20,28-29,38,41-49,52-53H,21-23H2,1-4H3/b15-7+,16-8+/t28-,29-,38-,41-,42-,43+,44+,45+,46-/m1/s1", "smiles": "COc1cc(\\C=C\\C(=O)OC[C@H]2O[C@@H](Oc3ccc(cc3OC)[C@@H]4OC[C@@H]5[C@H]4CO[C@H]5c6ccc(O)c(OC)c6)[C@H](O)[C@@H](OC(=O)\\C=C\\c7ccc(O)c(OC)c7)[C@@H]2O)ccc1O"}, {"compound_id": 3232093, "pref_name": "ETHYL 2-(4-NITROPHENYL)PROPIONATE", "inchikey": "GMOOHUQPPFJAQB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO4/c1-3-16-11(13)8(2)9-4-6-10(7-5-9)12(14)15/h4-8H,3H2,1-2H3", "smiles": "O=C(OCC)C(C1=CC=C(C=C1)[N+](=O)[O-])C"}, {"compound_id": 3224608, "pref_name": "METHYL 4-((DIMETHYLAMINO)THIOXOMETHOXY)SALICYLATE", "inchikey": "HUUAMQCGSPKFSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4S/c1-12(2)11(17)16-7-4-5-8(9(13)6-7)10(14)15-3/h4-6,13H,1-3H3", "smiles": "COC(=O)c1ccc(OC(=S)N(C)C)cc1O"}, {"compound_id": 3455001, "pref_name": "N1-(4-CHLORO-2-METHYLPHENYL)-3-IODO-N2-ISOPROPYLPHTHALAMIDE", "inchikey": "BENHYJBNKYHSEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClIN2O2/c1-10(2)21-18(24)16-13(5-4-6-14(16)20)17(23)22-15-8-7-12(19)9-11(15)3/h4-10H,1-3H3,(H,21,24)(H,22,23)", "smiles": "CC(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(Cl)cc2C"}, {"compound_id": 3208800, "pref_name": "1-ETHYL-2-(METHOXYMETHYL)-4-NITROBENZENE", "inchikey": "WSRZKLUAFXDQLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-3-8-4-5-10(11(12)13)6-9(8)7-14-2/h4-6H,3,7H2,1-2H3", "smiles": "CCc1ccc(cc1COC)[N+](=O)[O-]"}, {"compound_id": 3243758, "pref_name": "6-HYDROXY-5-[(2-NITROPHENYL)AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "GQRPVYIEDDNGDC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11N3O6S/c20-15-8-5-10-9-11(26(23,24)25)6-7-12(10)16(15)18-17-13-3-1-2-4-14(13)19(21)22/h1-9,20H,(H,23,24,25)", "smiles": "O=[N+]([O-])C=1C=CC=CC1N=NC2=C(O)C=CC3=CC(=CC=C32)S(=O)(=O)O"}, {"compound_id": 3433297, "pref_name": "(Z)-3-BENZYL-5-BENZYLIDENEFURAN-2(5H)-ONE ", "inchikey": "WVILSUWQFYFQDE-ATVHPVEESA-N", "inchi": "InChI=1S/C18H14O2/c19-18-16(11-14-7-3-1-4-8-14)13-17(20-18)12-15-9-5-2-6-10-15/h1-10,12-13H,11H2/b17-12-", "smiles": "O=C1O\\C(=C/c2ccccc2)\\C=C1Cc3ccccc3"}, {"compound_id": 3457399, "pref_name": "4-CHLORO-N-(1,3,4-THIADIAZOL-2-YL)BENZAMIDE", "inchikey": "YBADEBGCUDYUSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClN3OS/c10-7-3-1-6(2-4-7)8(14)12-9-13-11-5-15-9/h1-5H,(H,12,13,14)", "smiles": "Clc1ccc(cc1)C(=O)Nc2nncs2"}, {"compound_id": 3442359, "pref_name": "SODIUM O-METHYL(2,4-DICHLOROPHENOXYACETOXY)(4-CHLOROPHENYL)METHYLPHOSPHONATE", "inchikey": "IWADHQWYSFHGJS-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H14Cl3O6P.Na/c1-23-26(21,22)16(10-2-4-11(17)5-3-10)25-15(20)9-24-14-7-6-12(18)8-13(14)19;/h2-8,16H,9H2,1H3,(H,21,22);/q;+1/p-1", "smiles": "[Na+].COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c2ccc(Cl)cc2"}, {"compound_id": 3234544, "pref_name": "DECYLGUANIDINE MONOHYDROCHLORIDE", "inchikey": "WEFVVVNZWWXTSA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H25N3.ClH/c1-2-3-4-5-6-7-8-9-10-14-11(12)13;/h2-10H2,1H3,(H4,12,13,14);1H", "smiles": "Cl.N=C(N)NCCCCCCCCCC"}, {"compound_id": 3247719, "pref_name": "2,2'-(BUTANE-1,4-DIYL)BIS(4,5-DIHYDRO-1H-IMIDAZOL-1-ETHANOL)", "inchikey": "ZJPJIQGEOFIFSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26N4O2/c19-11-9-17-7-5-15-13(17)3-1-2-4-14-16-6-8-18(14)10-12-20/h19-20H,1-12H2", "smiles": "OCCN1CCN=C1CCCCC1=NCCN1CCO"}, {"compound_id": 3228318, "pref_name": "BENZENAMINE, N-(2-ETHYL-2-HEXENYL)-", "inchikey": "BYYMMAFVCCUWRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N/c1-3-5-9-13(4-2)12-15-14-10-7-6-8-11-14/h6-11,15H,3-5,12H2,1-2H3/b13-9+", "smiles": "CCC/C=C(CC)/CNc1ccccc1"}, {"compound_id": 3256796, "pref_name": "TETRONAL", "inchikey": "VTZYVPLHCQBWSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O4S2/c1-5-9(6-2,14(10,11)7-3)15(12,13)8-4/h5-8H2,1-4H3", "smiles": "CCC(CC)([S](=O)(=O)CC)[S](=O)(=O)CC"}, {"compound_id": 3433607, "pref_name": "(+/-)-TRANS-9-(P-METHOXYPHENYL)ACETOXY-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "MHFBXRUPFJEGMZ-INWMFGNUSA-N", "inchi": "InChI=1S/C17H20O5/c1-20-13-7-5-11(6-8-13)9-15(18)22-14-4-2-3-12-10-21-17(19)16(12)14/h5-8,12,14,16H,2-4,9-10H2,1H3/t12-,14+,16+/m1/s1", "smiles": "COc1ccc(CC(=O)O[C@H]2CCC[C@@H]3COC(=O)[C@H]23)cc1"}, {"compound_id": 3456115, "pref_name": "3-((2-CHLOROPHENOXY)METHYL)-4-((5-(2,4-DICHLOROPHENYL)FURAN-2-YL)METHYLENEAMINO)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "MKLQKMMVCZPKNH-YSURURNPSA-N", "inchi": "InChI=1S/C20H13Cl3N4O2S/c21-12-5-7-14(16(23)9-12)17-8-6-13(29-17)10-24-27-19(25-26-20(27)30)11-28-18-4-2-1-3-15(18)22/h1-10H,11H2,(H,26,30)/b24-10+", "smiles": "Clc1ccc(c(Cl)c1)c2oc(\\C=N\\N3C(=S)NN=C3COc4ccccc4Cl)cc2"}, {"compound_id": 3442485, "pref_name": "5-(BENZYLOXY)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "VYAHKSRYQIJYLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN4O3/c21-18-8-6-16(12-22-18)13-23-10-11-24-19(9-7-17(20(23)24)25(26)27)28-14-15-4-2-1-3-5-15/h1-6,8,12,19H,7,9-11,13-14H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(CC1)OCc4ccccc4"}, {"compound_id": 3430736, "pref_name": "1-TERT-BUTYL-7-(3-(DIETHYLCARBAMOYL)PIPERIDIN-1-YL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "DHLDJNLQHZPGSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N4O6/c1-6-25(7-2)22(30)15-9-8-10-26(13-15)19-12-18-16(11-20(19)28(33)34)21(29)17(23(31)32)14-27(18)24(3,4)5/h11-12,14-15H,6-10,13H2,1-5H3,(H,31,32)", "smiles": "CCN(CC)C(=O)C1CCCN(C1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 3253843, "pref_name": "BIPHENYL-2-YL METHYL ETHER", "inchikey": "NLWCWEGVNJVLAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3", "smiles": "COc1ccccc1c2ccccc2"}, {"compound_id": 2124253, "pref_name": "ILOPERIDONE", "inchikey": "XMXHEBAFVSFQEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3", "smiles": "COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1"}, {"compound_id": 3231924, "pref_name": "BENZOIC ACID, 2-(1H-BENZIMIDAZOL-1-YLCARBONYL)-3,4,5,6-TETRACHLORO-", "inchikey": "LSXSFYOXBYEKGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H6Cl4N2O3/c16-10-8(9(15(23)24)11(17)13(19)12(10)18)14(22)21-5-20-6-3-1-2-4-7(6)21/h1-5H,(H,23,24)", "smiles": "OC(=O)c1c(C(=O)n2cnc3c2cccc3)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3457158, "pref_name": "METHYL 3-CHLORO-4-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYLSULFONAMIDO)BENZOATE", "inchikey": "BKXHFXGXQBZUNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2F3NO4S/c1-25-14(22)8-2-5-13(12(17)6-8)21-26(23,24)9-3-4-11(16)10(7-9)15(18,19)20/h2-7,21H,1H3", "smiles": "COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)c(Cl)c1"}, {"compound_id": 3225018, "pref_name": "SORBITAN, DIHEXADECANOATE", "inchikey": "DNTMJTROKXRBDM-UUWWDYFTSA-N", "inchi": "InChI=1S/C38H72O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(41)44-34(31-39)38-37(33(40)32-43-38)45-36(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-40H,3-32H2,1-2H3/t33-,34+,37+,38+/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 2124682, "pref_name": "MILRINONE LACTATE", "inchikey": "VWUPWEAFIOQCGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)", "smiles": "CC(O)C(=O)O.Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1"}, {"compound_id": 3259318, "pref_name": "4,4'-DDOH", "inchikey": "ZVIDYKRNLNAXFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2", "smiles": "OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3244845, "pref_name": "2-[2-[(3-ETHYL-5-METHOXYBENZOTHIAZOL-2(3H)-YLIDENE)METHYL]BUT-1-ENYL]-5-METHOXY-3-(3-SULPHONATOPROPYL)BENZOTHIAZOLIUM", "inchikey": "BPVXRCNZOAFWOB-UHFFFAOYSA-N", "inchi": "InChI=1/C26H30N2O5S3/c1-5-18(14-25-27(6-2)21-16-19(32-3)8-10-23(21)34-25)15-26-28(12-7-13-36(29,30)31)22-17-20(33-4)9-11-24(22)35-26/h8-11,14-17H,5-7,12-13H2,1-4H3", "smiles": "O=S(=O)([O-])CCC[N+]1=C(SC=2C=CC(OC)=CC21)C=C(C=C3SC4=CC=C(OC)C=C4N3CC)CC"}, {"compound_id": 3198583, "pref_name": "GLYCYLSARCOSINE", "inchikey": "VYAMLSCELQQRAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)", "smiles": "CN(CC(=O)O)C(=O)CN"}, {"compound_id": 3193599, "pref_name": "CYCLOHEXENE, 1-METHYL-4-(1-METHYLETHENYL)-, (4S)-", "inchikey": "XMGQYMWWDOXHJM-SNVBAGLBSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1", "smiles": "CC(=C)[C@H]1CCC(C)=CC1"}, {"compound_id": 3458927, "pref_name": "2-AMINO-6-(PHENYLTHIO)-4-(2'-(P-TOLYLTHIO)QUINOLIN-3'-YL)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "ZUZXIDBFANJGLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H19N5S2/c1-18-11-13-21(14-12-18)36-28-22(15-19-7-5-6-10-25(19)33-28)26-23(16-30)27(32)34-29(24(26)17-31)35-20-8-3-2-4-9-20/h2-15H,1H3,(H2,32,34)", "smiles": "Cc1ccc(Sc2nc3ccccc3cc2c4c(C#N)c(N)nc(Sc5ccccc5)c4C#N)cc1"}, {"compound_id": 3213029, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 24 EO", "inchikey": "HSEFYGYDJAHXAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C66H134O25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-68-21-23-70-25-27-72-29-31-74-33-35-76-37-39-78-41-43-80-45-47-82-49-51-84-53-55-86-57-59-88-61-63-90-65-66-91-64-62-89-60-58-87-56-54-85-52-50-83-48-46-81-44-42-79-40-38-77-36-34-75-32-30-73-28-26-71-24-22-69-20-18-67/h67H,2-66H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2127900, "pref_name": "PREDNIMUSTINE", "inchikey": "HFVNWDWLWUCIHC-GUPDPFMOSA-N", "inchi": "InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1", "smiles": "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1"}, {"compound_id": 3439425, "pref_name": "N-[5-(4-METHOXY-BENZYLIDENE)-2-(4-FLUORO-PHENYL)-4-OXOTHIAZOLIDIN-3-YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "KQRVVUNVFRRPSZ-DIBXZPPDSA-N", "inchi": "InChI=1S/C30H23FN2O3S/c1-36-26-17-7-20(8-18-26)19-27-29(35)33(30(37-27)24-13-15-25(31)16-14-24)32-28(34)23-11-9-22(10-12-23)21-5-3-2-4-6-21/h2-19,30H,1H3,(H,32,34)/b27-19-", "smiles": "COc1ccc(\\C=C\\2/SC(N(NC(=O)c3ccc(cc3)c4ccccc4)C2=O)c5ccc(F)cc5)cc1"}, {"compound_id": 3252366, "pref_name": "6-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "KAUQJMHLAFIZDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6,12H,(H,13,14)", "smiles": "OC(=O)c1ccc2cc(O)ccc2c1"}, {"compound_id": 3237063, "pref_name": "2-[[(HEPTADECAFLUOROOCTYL)SULFONYL]AMINO]-N,N,N-TRIMETHYLETHANAMINIUM IODIDE", "inchikey": "FCKLKTONMBFOJD-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H14F17N2O2S/c1-32(2,3)5-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,4-5H2,1-3H3/q+1", "smiles": "[I-].C[N+](C)(C)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3198845, "pref_name": "3-(METHYLTHIO)-DECANAL", "inchikey": "WZRMFIROSHXUJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22OS/c1-3-4-5-6-7-8-11(13-2)9-10-12/h10-11H,3-9H2,1-2H3", "smiles": "CSC(CCCCCCC)CC=O"}, {"compound_id": 3239155, "pref_name": "SODIUM 6-AMINO-2,3-DIHYDRO-1,3-DIOXO-2-(P-TOLYL)-1H-BENZ[DE]ISOQUINOLINE-5-SULPHONATE", "inchikey": "HYLDLLCHFLSKAG-UHFFFAOYSA-M", "inchi": "InChI=1/C19H14N2O5S.Na/c1-10-5-7-11(8-6-10)21-18(22)13-4-2-3-12-16(13)14(19(21)23)9-15(17(12)20)27(24,25)26;/h2-9H,20H2,1H3,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=C1C2=CC=CC=3C(N)=C(C=C(C(=O)N1C4=CC=C(C=C4)C)C23)S(=O)(=O)[O-]"}, {"compound_id": 3457522, "pref_name": "2-(2-OXO-2H-CHROMEN-3-YL)-5H-CHROMENO[4,3-B]PYRIDIN-5-ONE", "inchikey": "RENSMVBAODWGRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11NO4/c23-20-14-9-10-16(22-19(14)13-6-2-4-8-18(13)26-20)15-11-12-5-1-3-7-17(12)25-21(15)24/h1-11H", "smiles": "O=C1Oc2ccccc2C=C1c3ccc4C(=O)Oc5ccccc5c4n3"}, {"compound_id": 3436685, "pref_name": "9-HYDROXY-5-(3-METHOXY-PHENYL)-8H-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOLE-6-ONE", "inchikey": "UBNNDZSABULTFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O6/c1-23-11-4-2-3-10(5-11)17-12-6-15-16(26-9-25-15)7-13(12)19(21)14-8-24-20(22)18(14)17/h2-7,21H,8-9H2,1H3", "smiles": "COc1cccc(c1)c2c3C(=O)OCc3c(O)c4cc5OCOc5cc24"}, {"compound_id": 3215605, "pref_name": "2-ACETYLAMINOFLUORENE-N-SULFATE", "inchikey": "VAQHXJKAFOKQTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO5S/c1-10(17)16(21-22(18,19)20)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,18,19,20)", "smiles": "CC(=O)N(c1ccc2c(Cc3ccccc23)c1)OS(=O)(=O)O"}, {"compound_id": 3447367, "pref_name": "DYSOXYLUMIC ACID C", "inchikey": "SVDVIGFCUFHHRT-WMHHJCHISA-N", "inchi": "InChI=1S/C31H40O12/c1-13(2)22(36)27(38)41-26-24-20(14(3)31-25(43-31)23(37)21(30(26,31)6)15-7-8-39-11-15)29(5,17(40-24)10-18(33)34)16-9-19(35)42-28(16,4)12-32/h7-8,11,13,16-17,20-26,32,36-37H,3,9-10,12H2,1-2,4-6H3,(H,33,34)/t16-,17-,20+,21+,22?,23+,24+,25+,26-,28+,29+,30+,31+/m0/s1", "smiles": "CC(C)C(O)C(=O)O[C@H]1[C@@H]2O[C@@H](CC(=O)O)[C@@](C)([C@H]3CC(=O)O[C@]3(C)CO)[C@@H]2C(=C)[C@@]45O[C@@H]4[C@H](O)[C@@H](c6cocc6)[C@]15C"}, {"compound_id": 3208081, "pref_name": "C9, 10 EO CARBOXYMETHYLATED ACID", "inchikey": "NXDBJRJTIUCWPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H58O12/c1-2-3-4-5-6-7-8-9-32-10-11-33-12-13-34-14-15-35-16-17-36-18-19-37-20-21-38-22-23-39-24-25-40-26-27-41-28-29(30)31/h2-28H2,1H3,(H,30,31)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCC"}, {"compound_id": 3231182, "pref_name": "METHYL CANDESARTAN", "inchikey": "RBPFEPGTRLLUKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N6O3/c1-3-34-25-26-21-10-6-9-20(24(32)33-2)22(21)31(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-27-29-30-28-23/h4-14H,3,15H2,1-2H3,(H,27,28,29,30)", "smiles": "CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(cc1)c1c(cccc1)c1n[nH]nn1"}, {"compound_id": 3227943, "pref_name": "JAPONILURE", "inchikey": "QTGIYXFCSKXKMO-XPSMFNQNSA-N", "inchi": "InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14(15)16-13/h9-10,13H,2-8,11-12H2,1H3/b10-9-/t13-/m0/s1", "smiles": "CCCCCCCCC=C/[C@H]1CCC(=O)O1"}, {"compound_id": 2320182, "pref_name": "EVT-101", "inchikey": "OJBLXSPBJMGZDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F3N4.2ClH/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19;;/h2-8,16H,9H2,1H3;2*1H", "smiles": "Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1.Cl.Cl"}, {"compound_id": 3251657, "pref_name": "2-[3-[5,6-DICHLORO-1-ETHYL-1,3-DIHYDRO-3-(4-SULPHONATOBUTYL)-2H-BENZIMIDAZOL-2-YLIDENE]PROP-1-ENYL]-3-ETHYL-5-PHENYLBENZOXAZOLIUM", "inchikey": "YZUGTCCVECNRBN-UHFFFAOYSA-N", "inchi": "InChI=1/C31H31Cl2N3O4S/c1-3-34-26-20-24(32)25(33)21-27(26)36(17-8-9-18-41(37,38)39)30(34)13-10-14-31-35(4-2)28-19-23(15-16-29(28)40-31)22-11-6-5-7-12-22/h5-7,10-16,19-21H,3-4,8-9,17-18H2,1-2H3", "smiles": "O=S(=O)([O-])CCCCN1C2=CC(Cl)=C(Cl)C=C2N(C1=CC=CC=3OC4=CC=C(C=C4[N+]3CC)C=5C=CC=CC5)CC"}, {"compound_id": 3198456, "pref_name": "2,2-METHYLENEBIS(4-METHYL-6-TERT- OCTYLPHENOL)", "inchikey": "LLLUKUXKUSKFLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H48O2/c1-20-13-22(26(32)24(15-20)30(9,10)18-28(3,4)5)17-23-14-21(2)16-25(27(23)33)31(11,12)19-29(6,7)8/h13-16,32-33H,17-19H2,1-12H3", "smiles": "CC1=CC(CC2=CC(C)=CC(=C2O)C(C)(C)CC(C)(C)C)=C(O)C(=C1)C(C)(C)CC(C)(C)C"}, {"compound_id": 3234261, "pref_name": "N-TERT-BUTYLCYCLOHEXYLAMINE", "inchikey": "MTEWAFVECQBILW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N/c1-10(2,3)11-9-7-5-4-6-8-9/h9,11H,4-8H2,1-3H3", "smiles": "CC(C)(C)NC1CCCCC1"}, {"compound_id": 3249590, "pref_name": "BIS(1-PIPERIDINYLTHIOXOMETHYL)HEXASULFIDE", "inchikey": "HPFHYRNETZEPIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2S8/c15-11(13-7-3-1-4-8-13)17-19-21-22-20-18-12(16)14-9-5-2-6-10-14/h1-10H2", "smiles": "S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1"}, {"compound_id": 3217591, "pref_name": "ACETIC ACID, OXYDI-, DIBUTYL ESTER", "inchikey": "GYTOWSMQXHCYNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O5/c1-3-5-7-16-11(13)9-15-10-12(14)17-8-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCOC(=O)COCC(=O)OCCCC"}, {"compound_id": 3432453, "pref_name": "3,4-DIMETHYL-1-(3-PHENYLPROPYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "QWRPNUCONJHYEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO2/c1-11-12(2)15(18)16(14(11)17)10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,6,9-10H2,1-2H3", "smiles": "CC1=C(C)C(=O)N(CCCc2ccccc2)C1=O"}, {"compound_id": 3206654, "pref_name": "METHYL HYDROGEN (ENDO-ENDO)-BICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE", "inchikey": "JYZKYCYHXBQTCY-CWKFCGSDSA-N", "inchi": "InChI=1/C10H12O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-8H,4H2,1H3,(H,11,12)", "smiles": "O=C(O)C1C2C=CC(C2)C1C(=O)OC"}, {"compound_id": 2128187, "pref_name": "SEVELAMER", "inchikey": "ZNSIZMQNQCNRBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO.C3H7N/c4-1-3-2-5-3;1-2-3-4/h3H,1-2H2;2H,1,3-4H2", "smiles": "C=CCN.ClCC1CO1"}, {"compound_id": 3196026, "pref_name": "1-OCTENE", "inchikey": "KWKAKUADMBZCLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3", "smiles": "CCCCCCC=C"}, {"compound_id": 3226814, "pref_name": "4-METHYLPENT-4-EN-2-OL", "inchikey": "KPHPTSMXBAVNPX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O/c1-5(2)4-6(3)7/h6-7H,1,4H2,2-3H3", "smiles": "OC(C)CC(=C)C"}, {"compound_id": 3226126, "pref_name": "BENZENE, 1,2,4-TRICHLORO-5-METHOXY-", "inchikey": "SXKBHOQOOGRFJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3O/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,1H3", "smiles": "COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 2123442, "pref_name": "CHLORTETRACYCLINE HYDROCHLORIDE", "inchikey": "CBHYYLPALVVVEY-MRFRVZCGSA-N", "inchi": "InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31);1H/t7-,8-,15-,21-,22-;/m0./s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.Cl"}, {"compound_id": 3241953, "pref_name": "4-METHOXYBENZENEDIAZONIUMFLUOROBORATE", "inchikey": "BYGWNWAFXUPZHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N2O/c1-10-7-4-2-6(9-8)3-5-7/h2-5H,1H3/q+1", "smiles": "[B+3].[F-].[F-].[F-].[F-].COc1ccc(cc1)[N+]#N"}, {"compound_id": 3226655, "pref_name": "2-(1-ETHYLPENTYL)-1,3-DIOXOLANE-4-METHANOL", "inchikey": "VNMRSUHVTDURNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O3/c1-3-5-6-9(4-2)11-13-8-10(7-12)14-11/h9-12H,3-8H2,1-2H3", "smiles": "OCC1OC(OC1)C(CC)CCCC"}, {"compound_id": 2319144, "pref_name": "CT-1578", "inchikey": "NNXDIGHYPZHXTR-ONEGZZNKSA-N", "inchi": 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{"compound_id": 3456220, "pref_name": "6-METHYL-2-PHENYLPYRIMIDIN-4-YL DIMETHYLCARBAMATE", "inchikey": "BITCQGCKOZIUSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O2/c1-10-9-12(19-14(18)17(2)3)16-13(15-10)11-7-5-4-6-8-11/h4-9H,1-3H3", "smiles": "CN(C)C(=O)Oc1cc(C)nc(n1)c2ccccc2"}, {"compound_id": 3234652, "pref_name": "3-METHYLPENTYL HEXANOATE", "inchikey": "SAMSOMFUNDLFFI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-4-6-7-8-12(13)14-10-9-11(3)5-2/h11H,4-10H2,1-3H3", "smiles": "O=C(OCCC(C)CC)CCCCC"}, {"compound_id": 3233948, "pref_name": "FORMYLSULFAMETHINE", "inchikey": "LACNPVKUGFOYFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3S/c1-9-7-13(16-10(2)15-9)17-21(19,20)12-5-3-11(4-6-12)14-8-18/h3-8H,1-2H3,(H,14,18)(H,15,16,17)", "smiles": "Cc1cc(nc(n1)C)NS(=O)(=O)c2ccc(cc2)NC=O"}, {"compound_id": 3209161, "pref_name": "CALACTIN", "inchikey": "OWPWFVVPBYFKBG-SXDHXEJRSA-N", "inchi": "InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1", "smiles": "C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1"}, {"compound_id": 3453262, "pref_name": "2-((6-CHLOROPYRIDIN-3-YL)METHOXY)-N-ISOPROPYLBENZAMIDE", "inchikey": "JNUFVPPJCVHROK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN2O2/c1-11(2)19-16(20)13-5-3-4-6-14(13)21-10-12-7-8-15(17)18-9-12/h3-9,11H,10H2,1-2H3,(H,19,20)", "smiles": "CC(C)NC(=O)c1ccccc1OCc2ccc(Cl)nc2"}, {"compound_id": 3437660, "pref_name": "N-[(1-METHYL-1H-PYRAZOLE-4-YL)CARBONYL]-N'-(2-ETHYLPHENYL)-THIOUREA", "inchikey": "NSUTYNXTBCXYHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4OS/c1-3-10-6-4-5-7-12(10)16-14(20)17-13(19)11-8-15-18(2)9-11/h4-9H,3H2,1-2H3,(H2,16,17,19,20)", "smiles": "CCc1ccccc1NC(=S)NC(=O)c2cnn(C)c2"}, {"compound_id": 3442830, "pref_name": "2-(4-METHOXYPHENYL)-3-(6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL)QUINOXALINE", "inchikey": "NCMPQADVBLVPSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4O2/c1-25-13-8-6-12(7-9-13)18-19(16-10-11-17(24)23-22-16)21-15-5-3-2-4-14(15)20-18/h2-11H,1H3,(H,23,24)", "smiles": "COc1ccc(cc1)c2nc3ccccc3nc2C4=NNC(=O)C=C4"}, {"compound_id": 3197699, "pref_name": "(1-ETHOXY-1-OXOPROPAN-2-YL)(TRIPHENYL)PHOSPHANIUM BROMIDE", "inchikey": "RCMRLMJSJGLGEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1", "smiles": "CCOC(=O)C(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3196489, "pref_name": "ANTHRALIN TRIACETATE", "inchikey": "IPWOSICBVUXMML-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O6/c1-11(21)24-16-8-4-6-14-10-15-7-5-9-17(25-12(2)22)19(15)20(18(14)16)26-13(3)23/h4-10H,1-3H3", "smiles": "CC(=O)Oc1cccc2cc3cccc(OC(=O)C)c3c(OC(=O)C)c12"}, {"compound_id": 2320310, "pref_name": "HISTIDINE", "inchikey": "HNDVDQJCIGZPNO-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1", "smiles": "N[C@@H](Cc1c[nH]cn1)C(=O)O"}, {"compound_id": 3194684, "pref_name": "(E)-METHYL 2-ACETYLOCT-2-ENOATE", "inchikey": "VNYSSRPQCBDQDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O3/c1-4-5-6-7-8-10(9(2)12)11(13)14-3/h8H,4-7H2,1-3H3", "smiles": "CCCCCC=C(C(C)=O)C(=O)OC"}, {"compound_id": 2320689, "pref_name": "VELIFLAPON", "inchikey": "ZEYYDOLCHFETHQ-JOCHJYFZSA-N", "inchi": "InChI=1S/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/t22-/m1/s1", "smiles": "O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1"}, {"compound_id": 3248587, "pref_name": "D-HISTIDINE HYDROCHLORIDE MONOHYDRATE", "inchikey": "CMXXUDSWGMGYLZ-ZJIMSODOSA-N", "inchi": "InChI=1/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2", "smiles": "O.Cl.N[C@H](Cc1c[nH]cn1)C(=O)O"}, {"compound_id": 3242872, "pref_name": "7-(HEXOPYRANOSYLOXY)-5-HYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUT-2-EN-1-YL)-4-OXO-4H-1-BENZOPYRAN-3-YL 6-DEOXYHEXOPYRANOSIDE (ICARIIN)", "inchikey": "TZJALUIVHRYQQB-XLRXWWTNSA-N", "inchi": "InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1", "smiles": "COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O"}, {"compound_id": 3434786, "pref_name": "(3R,3AR)-3-(FURAN-3-YL)-7-(HYDROXYMETHYL)-3A-METHYL-3A,4,5,6-TETRAHYDROISOBENZOFURAN-1(3H)-ONE", "inchikey": "WIVNSULEOZPIDB-GXTWGEPZSA-N", "inchi": "InChI=1S/C14H16O4/c1-14-5-2-3-9(7-15)11(14)13(16)18-12(14)10-4-6-17-8-10/h4,6,8,12,15H,2-3,5,7H2,1H3/t12-,14+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)CO"}, {"compound_id": 3432450, "pref_name": "METHYL 3-(4-NITROPHENYL)PROP-2-ENOATE ", "inchikey": "NVXKMHUNXMXXDM-QPJJXVBHSA-N", "inchi": "InChI=1S/C10H9NO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-7H,1H3/b7-4+", "smiles": "COC(=O)\\C=C\\c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3223367, "pref_name": "BORIC ACID, TRI-O-CHLOROPHENYL ESTER", "inchikey": "JNEZJAAADKQBBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BCl3O3/c20-13-7-1-4-10-16(13)23-19(24-17-11-5-2-8-14(17)21)25-18-12-6-3-9-15(18)22/h1-12H", "smiles": "Clc1ccccc1OB(Oc1ccccc1Cl)Oc1ccccc1Cl"}, {"compound_id": 3209087, "pref_name": "2-BROMO-2'-CHLOROACETOPHENONE", "inchikey": "WZWWEVCLPKAQTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrClO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2", "smiles": "Clc1ccccc1C(=O)CBr"}, {"compound_id": 3202629, "pref_name": "(S)-TERT-LEUCINOL", "inchikey": "JBULSURVMXPBNA-RXMQYKEDSA-N", "inchi": "InChI=1S/C6H15NO/c1-6(2,3)5(7)4-8/h5,8H,4,7H2,1-3H3/t5-/m1/s1", "smiles": "CC(C)(C)[C@H]([NH3+])CO"}, {"compound_id": 2318807, "pref_name": "OXITROPIUM BROMIDE", "inchikey": "LCELQERNWLBPSY-YAYGZGPXSA-M", "inchi": "InChI=1S/C19H26NO4.BrH/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12;/h4-8,13-18,21H,3,9-11H2,1-2H3;1H/q+1;/p-1/t13?,14-,15-,16+,17-,18+,20?;/m1./s1", "smiles": "CC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]"}, {"compound_id": 3210475, "pref_name": "CYCLOHEXENE, 1-METHYL-4-(5-METHYL-1-METHYLENE-4-HEXEN-1-YL)-, (4S)-", "inchikey": "XZRVRYFILCSYSP-HNNXBMFYSA-N", "inchi": "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1", "smiles": "CC(C)=CCCC(=C)[C@@H]1CCC(=CC1)C;CC1=CC[C@@H](CC1)C(=C)CCC=C(C)C"}, {"compound_id": 3459788, "pref_name": "1-[2-(10BETA-DIHYDROARTEMISININOXY)ETHYL]-3-(2,5-DIMETHYLPHENYL)UREA", "inchikey": "AULMRHWQUPNPKV-JYNJRLQTSA-N", "inchi": "InChI=1S/C26H38N2O6/c1-15-6-7-17(3)21(14-15)28-24(29)27-12-13-30-22-18(4)20-9-8-16(2)19-10-11-25(5)32-23(31-22)26(19,20)34-33-25/h6-7,14,16,18-20,22-23H,8-13H2,1-5H3,(H2,27,28,29)/t16-,18-,19+,20+,22+,23-,25-,26-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCNC(=O)Nc3cc(C)ccc3C)O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5"}, {"compound_id": 3226339, "pref_name": "ETHYL DICHLOROPHOSPHATE", "inchikey": "YZBOZNXACBQJHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5Cl2O2P/c1-2-6-7(3,4)5/h2H2,1H3", "smiles": "CCOP(=O)(Cl)Cl"}, {"compound_id": 3230335, "pref_name": "ROFLEPONIDE", "inchikey": "IXTCZMJQGGONPY-XJAYAHQCSA-N", "inchi": "InChI=1S/C25H34F2O6/c1-4-5-21-32-20-10-14-15-9-17(26)16-8-13(29)6-7-22(16,2)24(15,27)18(30)11-23(14,3)25(20,33-21)19(31)12-28/h8,14-15,17-18,20-21,28,30H,4-7,9-12H2,1-3H3/t14-,15-,17-,18-,20+,21+,22-,23-,24-,25+/m0/s1", "smiles": "CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO"}, {"compound_id": 3233256, "pref_name": "1'(OR 2')-[1-(2-FURYL)ETHYLIDENE]NICOTINOHYDRAZIDE", "inchikey": "AIHYHMYCEKGZOH-CCEZHUSRSA-N", "inchi": "InChI=1S/C12H11N3O2/c1-9(11-3-2-8-17-11)14-15-12(16)10-4-6-13-7-5-10/h2-9H,1H3/b15-14+", "smiles": "CC(=NNC(=O)c1ccncc1)c2occc2"}, {"compound_id": 3458894, "pref_name": "1-((1,3-DIPHENYL-1H-PYRAZOL-4-YL)(2-HYDROXYNAPHTHALEN-1-YL)METHYL)UREA", "inchikey": "SLIWXKPZOLACMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22N4O2/c28-27(33)29-26(24-21-14-8-7-9-18(21)15-16-23(24)32)22-17-31(20-12-5-2-6-13-20)30-25(22)19-10-3-1-4-11-19/h1-17,26,32H,(H3,28,29,33)", "smiles": "NC(=O)NC(c1cn(nc1c2ccccc2)c3ccccc3)c4c(O)ccc5ccccc45"}, {"compound_id": 3434162, "pref_name": "8-AMINOPHENAZINE-1-CARBOXYLIC ACID", "inchikey": "SRRRHMZQOYMYRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N3O2/c14-7-4-5-9-11(6-7)16-12-8(13(17)18)2-1-3-10(12)15-9/h1-6H,14H2,(H,17,18)", "smiles": "Nc1ccc2nc3cccc(C(=O)O)c3nc2c1"}, {"compound_id": 3222682, "pref_name": "DIMETHYL 4,4'-THIOBISBUTYRATE", "inchikey": "UWLNIOIUTIBVPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4S/c1-13-9(11)5-3-7-15-8-4-6-10(12)14-2/h3-8H2,1-2H3", "smiles": "COC(=O)CCCSCCCC(=O)OC"}, {"compound_id": 3428810, "pref_name": "HT-2 TOXIN", "inchikey": "PNKLMTPXERFKEN-MLXHEQMXSA-N", "inchi": "InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1", "smiles": "CC(C)CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@]2(C)[C@]34CO4)C=C1C"}, {"compound_id": 2324484, "pref_name": "(+/-)NICOTINE", "inchikey": "SNICXCGAKADSCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3", "smiles": "CN1CCCC1c1cccnc1"}, {"compound_id": 3199333, "pref_name": "SODIUM 2-AMINO-4,6-DINITROPHENOXIDE", "inchikey": "UENNEPPWFZYINW-UHFFFAOYSA-M", "smiles": "[Na+].Nc1cc(cc(c1[O-])[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3442023, "pref_name": "3-((4-ETHOXYPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "JFGXWHVSIRIWTL-PFONDFGASA-N", "inchi": "InChI=1S/C16H19NO4/c1-4-21-12-7-5-11(6-8-12)15(19)14-13(18)9-17(10(2)3)16(14)20/h5-8,10,19H,4,9H2,1-3H3/b15-14-", "smiles": "CCOc1ccc(cc1)\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 3251807, "pref_name": "1,4-PENTADIEN-3-OL, 3-METHYL-1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-", "inchikey": "PZGYHDPZANRCSM-PKNBQFBNSA-N", "inchi": "InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3/b11-9+", "smiles": "CC1=C(C=CC(C)(O)C=C)C(C)(C)CCC1"}, {"compound_id": 3249567, "pref_name": "2-METHYLTETRAHYDROFURAN-3-THIOL", "inchikey": "DBPHPBLAKVZXOY-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10OS/c1-4-5(7)2-3-6-4/h4-5,7H,2-3H2,1H3", "smiles": "SC1CCOC1C"}, {"compound_id": 3203389, "pref_name": "HEXYL METHACRYLATE", "inchikey": "LNCPIMCVTKXXOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h2,4-8H2,1,3H3", "smiles": "CCCCCCOC(=O)C(C)=C"}, {"compound_id": 3235754, "pref_name": "TRIS(4-METHOXYBUTYL) PHOSPHATE", "inchikey": "RJAXJFWBJQWSHY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H33O7P/c1-17-10-4-7-13-20-23(16,21-14-8-5-11-18-2)22-15-9-6-12-19-3/h4-15H2,1-3H3", "smiles": "O=P(OCCCCOC)(OCCCCOC)OCCCCOC"}, {"compound_id": 3200702, "pref_name": "1,1',1''-[2-(4-BROMOPHENYL)ETHENE-1,1,2-TRIYL]TRIBENZENE", "inchikey": "DCVONJGFFMYGER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16F3N3O5/c19-18(20,21)10-3-1-4-11(9-10)23-15-12(5-2-8-22-15)16(27)24-13(17(28)29)6-7-14(25)26/h1-5,8-9,13H,6-7H2,(H,22,23)(H,24,27)(H,25,26)(H,28,29)", "smiles": "FC(F)(c1cc(Nc2ncccc2C(NC(CCC(O)=O)C(O)=O)=O)ccc1)F"}, {"compound_id": 3199860, "pref_name": "BENZOIC ACID, 3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXY-, 4-(1,1-DIMETHYLETHYL)-2-[5-(1,1-DIMETHYLETHYL)-2,3-DIHYDRO-2-OXO-3-BENZOFURANYL]PHENYL ESTER", "inchikey": "BWBGTUYNAMKJAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H46O5/c1-34(2,3)22-13-15-28(24(19-22)30-25-20-23(35(4,5)6)14-16-29(25)42-33(30)40)41-32(39)21-17-26(36(7,8)9)31(38)27(18-21)37(10,11)12/h13-20,30,38H,1-12H3", "smiles": "CC(C)(C)c1ccc2OC(=O)C(c2c1)c1cc(ccc1OC(=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3192924, "pref_name": "BENZENESULFONYL CHLORIDE, 4-(DODECYLOXY)-", "inchikey": "VHNTZBNCKFRVAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29ClO3S/c1-2-3-4-5-6-7-8-9-10-11-16-22-17-12-14-18(15-13-17)23(19,20)21/h12-15H,2-11,16H2,1H3", "smiles": "CCCCCCCCCCCCOc1ccc(cc1)S(=O)(=O)Cl"}, {"compound_id": 3446237, "pref_name": "ETHYL 4-(7-CHLORO-3-PHENYL-1,8-NAPHTHYRIDIN-2-YL)PIPERAZINE-1-CARBOXYLATE", "inchikey": "GGBDVOVEQSJBOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4O2/c1-2-28-21(27)26-12-10-25(11-13-26)20-17(15-6-4-3-5-7-15)14-16-8-9-18(22)23-19(16)24-20/h3-9,14H,2,10-13H2,1H3", "smiles": "CCOC(=O)N1CCN(CC1)c2nc3nc(Cl)ccc3cc2c4ccccc4"}, {"compound_id": 3252549, "pref_name": "1-NAPHTHALENESULFONIC ACID, 4-AMINO-5-HYDROXY-", "inchikey": "LRDIEHDJWYRVPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO4S/c11-7-4-5-9(16(13,14)15)6-2-1-3-8(12)10(6)7/h1-5,12H,11H2,(H,13,14,15)", "smiles": "Nc1c2c(O)cccc2c(cc1)S(=O)(=O)O"}, {"compound_id": 2127142, "pref_name": "LAQUINIMOD", "inchikey": "GKWPCEFFIHSJOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3", "smiles": "CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1"}, {"compound_id": 3429517, "pref_name": "[(1S)-5-{3-[4-(4-ETHOXY-5-METHYL-1,3-THIAZOL-2-YL)-2-METHOXYPHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "UQFZTBWTJZBMDL-IBGZPJMESA-N", "inchi": "InChI=1S/C27H31NO6S/c1-4-32-26-17(2)35-27(28-26)20-8-11-23(24(15-20)31-3)34-13-5-12-33-21-9-10-22-18(14-21)6-7-19(22)16-25(29)30/h8-11,14-15,19H,4-7,12-13,16H2,1-3H3,(H,29,30)/t19-/m0/s1", "smiles": "CCOc1nc(sc1C)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)c(OC)c2"}, {"compound_id": 3447458, "pref_name": "(+/-)-3-METHYL-2-NITROIMINO-1-{(TETRAHYDRO-3-FURYL)-METHYL}HEXAHYDROPYRIMIDINE", "inchikey": "MTLUXINZLMMRSJ-ZHACJKMWSA-N", "inchi": "InChI=1S/C10H18N4O3/c1-12-4-2-5-13(10(12)11-14(15)16)7-9-3-6-17-8-9/h9H,2-8H2,1H3/b11-10+", "smiles": "CN1CCCN(CC2CCOC2)/C/1=N/[N+](=O)[O-]"}, {"compound_id": 3261999, "pref_name": "CYCLOHEXANE, 1,1'-(1,1,3-TRIMETHYL-1,3-PROPANEDIYL)BIS-", "inchikey": "XUVKLBIJXLIPDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34/c1-15(16-10-6-4-7-11-16)14-18(2,3)17-12-8-5-9-13-17/h15-17H,4-14H2,1-3H3", "smiles": "CC(CC(C)(C)C1CCCCC1)C1CCCCC1"}, {"compound_id": 2322188, "pref_name": "BRICICLIB SODIUM", "inchikey": "MIBWXNAYNGADJD-MIIBGCIDSA-L", "inchi": "InChI=1S/C19H23O10PS.2Na/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22;;/h5-11H,12H2,1-4H3,(H2,20,21,22);;/q;2*+1/p-2/b8-7+;;", "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OP(=O)([O-])[O-])c2)c(OC)c1.[Na+].[Na+]"}, {"compound_id": 3439741, "pref_name": "ETHYL-2-METHYL-4-(2, 6-DICHLORO PHENYL)-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE-3-CARBOXYLATE", "inchikey": "UTSMBABFEUKUEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16Cl2N2O2S/c1-3-26-19(25)16-11(2)23-20-24(14-9-4-5-10-15(14)27-20)18(16)17-12(21)7-6-8-13(17)22/h4-10,18H,3H2,1-2H3", "smiles": "CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c4c(Cl)cccc4Cl"}, {"compound_id": 3240931, "pref_name": "4,4'-SULFONYLDIPHENOL (BISPHENOL S)", "inchikey": "VPWNQTHUCYMVMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H", "smiles": "Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1"}, {"compound_id": 3443071, "pref_name": "4-(5-PHENYL-1,3,4-THIADIAZOL-2-YLAMINO)QUINAZOLINE", "inchikey": "BCVIZCCWRYAXSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N5S/c1-2-6-11(7-3-1)15-20-21-16(22-15)19-14-12-8-4-5-9-13(12)17-10-18-14/h1-10H,(H,17,18,19,21)", "smiles": "N(c1nnc(s1)c2ccccc2)c3ncnc4ccccc34"}, {"compound_id": 3248088, "pref_name": "2,4-HEXADIENOIC ACID, ALUMINUM SALT, (E,E)-", "inchikey": "UUGHYISAEYRDII-KWYLWIMLSA-K", "inchi": "InChI=1S/3C6H8O2.Al/c3*1-2-3-4-5-6(7)8;/h3*2-5H,1H3,(H,7,8);/q;;;+3/p-3/b3*3-2+,5-4+;", "smiles": "C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[Al+3]"}, {"compound_id": 3248176, "pref_name": "1-PENTEN-3-ONE, 1-(3,5,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)-", "inchikey": "BDPMZGRDZVBAGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-5-14(15)7-6-13-9-10(2)8-11(3)12(13)4/h6-8,11-13H,5,9H2,1-4H3", "smiles": "CCC(=O)/C=C/C1CC(=CC(C)C1C)C"}, {"compound_id": 3237913, "pref_name": "AROFYLLINE", "inchikey": "GVTLDPJNRVMCAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN4O2/c1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,16,17)", "smiles": "CCCN1C(=O)C2=C(N=CN2)N(C1=O)C3=CC=C(C=C3)Cl"}, {"compound_id": 3217212, "pref_name": "FENTIN HYDROXIDE", "inchikey": "BFWMWWXRWVJXSE-UHFFFAOYSA-M", "inchi": "InChI=1/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1/rC18H16OSn/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H", "smiles": "O[Sn](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3445452, "pref_name": "N-(4-ACETYL-5-(2,6-DICHLOROQUINOLIN-3-YL)-4,5-DIHYDRO-1,3,4-THIADIAZOL-2-YL)-ACETAMIDE", "inchikey": "ZDSKLKJHXSSGGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2N4O2S/c1-7(22)18-15-20-21(8(2)23)14(24-15)11-5-9-3-4-10(16)6-12(9)19-13(11)17/h3-6,14H,1-2H3,(H,18,20,22)", "smiles": "CC(=O)NC1=NN(C(S1)c2cc3ccc(Cl)cc3nc2Cl)C(=O)C"}, {"compound_id": 3455060, "pref_name": "(1S,2S,4R,5S,6R,7S,9R,12R)-4-ACETYL-12-(ACETYLOXY)-7-(BENZOYLOXY)-2-HYDROXY-2,6,10,10-TETRAMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-YL BENZOATE", "inchikey": "QBFRNQALUWCNMP-OHAGDTCESA-N", "inchi": "InChI=1S/C33H38O9/c1-19(34)23-18-31(5,38)33-27(39-20(2)35)24(30(3,4)42-33)17-25(40-28(36)21-13-9-7-10-14-21)32(33,6)26(23)41-29(37)22-15-11-8-12-16-22/h7-16,23-27,38H,17-18H2,1-6H3/t23-,24+,25-,26-,27+,31-,32+,33-/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccccc3)[C@]4(C)[C@@H](OC(=O)c5ccccc5)[C@@H](C[C@](C)(O)[C@@]14OC2(C)C)C(=O)C"}, {"compound_id": 2319954, "pref_name": "PIPERAQUINE TETRAPHOSPHATE", "inchikey": "OAKKJVUSSVZQRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32Cl2N6.4H3O4P/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29;4*1-5(2,3)4/h2-9,20-21H,1,10-19H2;4*(H3,1,2,3,4)", "smiles": "Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O"}, {"compound_id": 3433126, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-1-(4-NITROPHENYL)-2-OXOETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "JXYFUPSBJSTBFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClN5O4S/c1-15-8-11-20(14-21(15)26)30(25(33)23-16(2)28-29-36-23)22(17-9-12-19(13-10-17)31(34)35)24(32)27-18-6-4-3-5-7-18/h8-14,18,22H,3-7H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3ccc(cc3)[N+](=O)[O-])C(=O)c4snnc4C"}, {"compound_id": 3452598, "pref_name": "2-{4-[3-(2,4-DIHYDROXYPHENYL)-1-(2-PHENOXYACETYL)-4,5-DIHYDRO-1H-5-PYRAZOLYL]-2-METHOXYPHENOXY}ACETIC ACID", "inchikey": "GEHXQGPGBZPEJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N2O8/c1-34-24-11-16(7-10-23(24)36-15-26(32)33)21-13-20(19-9-8-17(29)12-22(19)30)27-28(21)25(31)14-35-18-5-3-2-4-6-18/h2-12,21,29-30H,13-15H2,1H3,(H,32,33)", "smiles": "COc1cc(ccc1OCC(=O)O)C2CC(=NN2C(=O)COc3ccccc3)c4ccc(O)cc4O"}, {"compound_id": 3427366, "pref_name": "ROBUSTAFLAVONE", "inchikey": "BORWSEZUWHQTOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H", "smiles": "Oc1ccc(cc1)C2=CC(=O)c3c(O)c(c(O)cc3O2)c4cc(ccc4O)C5=CC(=O)c6c(O)cc(O)cc6O5"}, {"compound_id": 3455407, "pref_name": "2-CYCLOHEXYL-6-METHOXY-4-(MORPHOLINOMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "WJZWIHQVLKFAPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO4/c1-20-15-11-14(12-18-7-9-21-10-8-18)16(19)17(22-15)13-5-3-2-4-6-13/h11,13,15,17H,2-10,12H2,1H3", "smiles": "COC1OC(C2CCCCC2)C(=O)C(=C1)CN3CCOCC3"}, {"compound_id": 3453463, "pref_name": "PROPYL 3-(2,4-DICHLOROPHENYL)ACRYLATE", "inchikey": "RSERJBPIFHFLKS-GQCTYLIASA-N", "inchi": "InChI=1S/C12H12Cl2O2/c1-2-7-16-12(15)6-4-9-3-5-10(13)8-11(9)14/h3-6,8H,2,7H2,1H3/b6-4+", "smiles": "CCCOC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 2319130, "pref_name": "ULIMORELIN HYDROCHLORIDE", "inchikey": "ZWIXEQBDJMFCMN-DHHNQDMHSA-N", "inchi": "InChI=1S/C30H39FN4O4.ClH.H2O/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19;;/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36);1H;1H2/t19-,20-,25-,27+;;/m1../s1", "smiles": "C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1.Cl.O"}, {"compound_id": 3458587, "pref_name": "4-[3-PHENYL)-4-(2-THIENYL)-6-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "CUQCUSKOOFQNLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15F3N4O2S2/c24-23(25,26)18-12-19(15-10-11-33-13-15)28-22-20(18)21(14-4-2-1-3-5-14)29-30(22)16-6-8-17(9-7-16)34(27,31)32/h1-13H,(H2,27,31,32)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccccc3)c4c(cc(nc24)c5ccsc5)C(F)(F)F"}, {"compound_id": 3230789, "pref_name": "ESTRA-1,3,5(10),7-TETRAENE-3,17\u00df-DIOL 3-ACETATE", "inchikey": "RVWUTTUZKJOUDV-GTAWCEEGSA-N", "inchi": "InChI=1/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4-6,11,16,18-19,22H,3,7-10H2,1-2H3", "smiles": "O=C(OC1=CC=C2C(=C1)CC=C3C2CCC4(C)C(O)CCC34)C"}, {"compound_id": 3257571, "pref_name": "HYDRAZINE, (2,5-DICHLOROPHENYL)-", "inchikey": "LZKWWERBNXLGLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl2N2/c7-4-1-2-5(8)6(3-4)10-9/h1-3,10H,9H2", "smiles": "NNc1cc(Cl)ccc1Cl"}, {"compound_id": 3249332, "pref_name": "SODIUM N-METHYL-N-(1-OXOTETRADECYL)AMINOACETATE", "inchikey": "KHCOJQDJOCNUGV-UHFFFAOYSA-M", "inchi": "InChI=1/C17H33NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18(2)15-17(20)21;/h3-15H2,1-2H3,(H,20,21);/q;+1/p-1", "smiles": "CCCCCCCCCCCCCC(=O)N(C)CC(=O)O[Na]"}, {"compound_id": 3256433, "pref_name": "[(4-CHLOROPHENYL)AMINO](2,6-DICHLOROPHENYL)ACETONITRILE", "inchikey": "RFPSOEJSBXVYIL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9Cl3N2/c15-9-4-6-10(7-5-9)19-13(8-18)14-11(16)2-1-3-12(14)17/h1-7,13,19H", "smiles": "N#CC(NC1=CC=C(Cl)C=C1)C=2C(Cl)=CC=CC2Cl"}, {"compound_id": 3438978, "pref_name": "5-CHLORO-2-[2-(2,3,4-TRIMETHOXY-PHENYL)-VINYL]-1H-BENZIMIDAZOLE", "inchikey": "HRUZOVTWMYHUPH-WEVVVXLNSA-N", "inchi": "InChI=1S/C18H17ClN2O3/c1-22-15-8-4-11(17(23-2)18(15)24-3)5-9-16-20-13-7-6-12(19)10-14(13)21-16/h4-10H,1-3H3,(H,20,21)/b9-5+", "smiles": "COc1ccc(\\C=C\\c2nc3cc(Cl)ccc3[nH]2)c(OC)c1OC"}, {"compound_id": 3195008, "pref_name": "2-METHYLBENZOFURAN", "inchikey": "GBGPVUAOTCNZPT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3", "smiles": "O1C=2C=CC=CC2C=C1C"}, {"compound_id": 2127690, "pref_name": "PAPAVERINE", "inchikey": "XQYZDYMELSJDRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3", "smiles": "COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC"}, {"compound_id": 3209476, "pref_name": "TRISODIUM 7-[[4-CHLORO-6-[(3-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "OLUKDHJHJDYLGN-UHFFFAOYSA-K", "inchi": "InChI=1/C25H18ClN7O10S3.3Na/c26-23-29-24(27-14-4-3-5-16(12-14)44(35,36)37)31-25(30-23)28-15-8-9-17-13(10-15)11-20(46(41,42)43)21(22(17)34)33-32-18-6-1-2-7-19(18)45(38,39)40;;;/h1-12,34H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H2,27,28,29,30,31);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)NC=2N=C(Cl)N=C(N2)NC=3C=CC=4C(C3)=CC(=C(N=NC=5C=CC=CC5S(=O)(=O)[O-])C4O)S(=O)(=O)[O-]"}, {"compound_id": 3451865, "pref_name": "2-(2-HYDROXYPHENYL)-3-(2-PIPERAZIN-1-YLETHYL)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "YXDOXOLOEKVGOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O2S/c19-13-4-2-1-3-12(13)15-18(14(20)11-21-15)10-9-17-7-5-16-6-8-17/h1-4,15-16,19H,5-11H2", "smiles": "Oc1ccccc1C2SCC(=O)N2CCN3CCNCC3"}, {"compound_id": 3260357, "pref_name": "1-(2,4-DINITROPHENYL)-4-PHENYLPYRIDINIUM CHLORIDE", "inchikey": "RSXRFUAHTDVCQT-UHFFFAOYSA-M", "inchi": "InChI=1/C17H12N3O4.ClH/c21-19(22)15-6-7-16(17(12-15)20(23)24)18-10-8-14(9-11-18)13-4-2-1-3-5-13;/h1-12H;1H/q+1;/p-1", "smiles": "[Cl-].O=[N+]([O-])C=1C=CC(=C(C1)[N+](=O)[O-])[N+]=2C=CC(=CC2)C=3C=CC=CC3"}, {"compound_id": 3460121, "pref_name": "N-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHYL)-4-NITROANILINE", "inchikey": "SBBQMMGJGKPSQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N5O4/c1-9-14-8-12(17(20)21)15(9)7-6-13-10-2-4-11(5-3-10)16(18)19/h2-5,8,13H,6-7H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CCNc2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3451017, "pref_name": "9,21-DIHYDROXYRYANODINE", "inchikey": "DHVVNSKDLZXOQU-WKOGGBBSSA-N", "inchi": "InChI=1S/C25H35NO11/c1-12(2)22(33)16(36-14(28)13-6-5-9-26-13)23(34)17(3)10-21(32)18(22,4)25(23,35)24(37-21)15(29)19(30,11-27)7-8-20(17,24)31/h5-6,9,12,15-16,26-27,29-35H,7-8,10-11H2,1-4H3/t15-,16-,17+,18+,19-,20+,21+,22-,23-,24-,25-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)[C@](O)(CO)CC[C@]46O)[C@@]3(O)[C@]15C"}, {"compound_id": 3229691, "pref_name": "3-HEPTYLDIHYDRO-5-METHYLFURAN-2(3H)-ONE", "inchikey": "ZFKUTGNRVJOCIO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h10-11H,3-9H2,1-2H3", "smiles": "O=C1OC(C)CC1CCCCCCC"}, {"compound_id": 3214162, "pref_name": "DIMETHYL SULFONE", "inchikey": "HHVIBTZHLRERCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3", "smiles": "CS(C)(=O)=O"}, {"compound_id": 2321542, "pref_name": "LMP-744", "inchikey": "QCSDJDQOJBQTDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O7/c1-30-17-8-13-16(11-18(17)31-2)24(29)26(6-3-4-25-5-7-27)22-14-9-19-20(33-12-32-19)10-15(14)23(28)21(13)22/h8-11,25,27H,3-7,12H2,1-2H3", "smiles": "COc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2"}, {"compound_id": 3251138, "pref_name": "9,11\u00df-DICHLORO-6\u00df-FLUORO-17,21-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "MXUPCASLFHNIIF-CYBFZDFUSA-N", "inchi": "InChI=1/C25H29Cl2FO6/c1-13(29)33-12-21(32)24(34-14(2)30)8-6-16-17-10-19(28)18-9-15(31)5-7-22(18,3)25(17,27)20(26)11-23(16,24)4/h5,7,9,16-17,19-20H,6,8,10-12H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CCC(OC(=O)C)(C(=O)COC(=O)C)C4(C)CC(Cl)C32Cl)C"}, {"compound_id": 3254177, "pref_name": "(Z)-HEX-3-ENYL NON-2-YNOATE", "inchikey": "PDPNRGJWKDIKKR-VURMDHGXSA-N", "inchi": "InChI=1/C15H24O2/c1-3-5-7-9-10-11-13-15(16)17-14-12-8-6-4-2/h6,8H,3-5,7,9-10,12,14H2,1-2H3", "smiles": "O=C(C#CCCCCCC)OCCC=CCC"}, {"compound_id": 3199900, "pref_name": "ALPHA-METHYLSTYRENE", "inchikey": "XYLMUPLGERFSHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3", "smiles": "CC(=C)c1ccccc1"}, {"compound_id": 3197338, "pref_name": "GLUTARIC ANHYDRIDE", "inchikey": "VANNPISTIUFMLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2", "smiles": "O=C1CCCC(=O)O1"}, {"compound_id": 2127320, "pref_name": "MEMANTINE", "inchikey": "BUGYDGFZZOZRHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3", "smiles": "CC12CC3CC(C)(C1)CC(N)(C3)C2"}, {"compound_id": 3237508, "pref_name": "5-METHYLTETRAHYDROHOMOFOLIC ACID", "inchikey": "WVINELQGMGZINJ-BBBYJDLNSA-N", "inchi": "InChI=1S/C21H27N7O6/c1-28-13(10-24-17-16(28)19(32)27-21(22)26-17)8-9-23-12-4-2-11(3-5-12)18(31)25-14(20(33)34)6-7-15(29)30/h2-5,13-14,16,23H,6-10H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,22,24,26,27,32)/t13?,14-,16?/m0/s1", "smiles": "[Na+].[Na+].CN1C(CCNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC3=C1C(=O)N=C(N)N3"}, {"compound_id": 3450025, "pref_name": "N-(ETHYLTHIAZOL-2-YLACETATE)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "WKDVBQVWKKVRPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O4S2/c1-2-20-12(19)5-8-7-22-14(15-8)16-13(21)10-4-3-9(17)6-11(10)18/h3-4,6-7,17-18H,2,5H2,1H3,(H,15,16,21)", "smiles": "CCOC(=O)Cc1csc(NC(=S)c2ccc(O)cc2O)n1"}, {"compound_id": 3447007, "pref_name": "N-(4-PHENOXYPHENYL)PYRAZINE-2-CARBOXAMIDE", "inchikey": "HJJZYIKIZMNGTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O2/c21-17(16-12-18-10-11-19-16)20-13-6-8-15(9-7-13)22-14-4-2-1-3-5-14/h1-12H,(H,20,21)", "smiles": "O=C(Nc1ccc(Oc2ccccc2)cc1)c3cnccn3"}, {"compound_id": 3459578, "pref_name": "1-{[(2,6-DICHLOROPHENYL)-3-(2-CHLOROPHENYL)]METHYLENE}-1,3-DIHYDRO-INDOL-2-ONE", "inchikey": "IMDOTPAZGALFAU-QINSGFPZSA-N", "inchi": "InChI=1S/C21H12Cl3NO/c22-16-8-3-1-6-13(16)12-15-14-7-2-4-11-19(14)25(21(15)26)20-17(23)9-5-10-18(20)24/h1-12H/b15-12-", "smiles": "Clc1ccccc1\\C=C\\2/C(=O)N(c3ccccc23)c4c(Cl)cccc4Cl"}, {"compound_id": 3219783, "pref_name": "2,2',3,4',5-PENTACHLOROBIPHENYL", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-6-1-2-8(10(15)4-6)9-3-7(14)5-11(16)12(9)17/h1-5H", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1"}, {"compound_id": 3429181, "pref_name": "TANSHINONE IIA", "inchikey": "HYXITZLLTYIPOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3", "smiles": "Cc1coc2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12"}, {"compound_id": 3211647, "pref_name": "17-(CYCLOPROPYLMETHYL)MORPHINAN-3-OL", "inchikey": "NLBUEDSBXVNAPB-DFQSSKMNSA-N", "inchi": "InChI=1/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2", "smiles": "OC1=CC=C2C(=C1)C34CCN(CC5CC5)C(C2)C4CCCC3"}, {"compound_id": 3241579, "pref_name": "DISODIUM ADIPATE", "inchikey": "KYKFCSHPTAVNJD-UHFFFAOYSA-L", "smiles": "[Na+].[Na+].[O-]C(=O)CCCCC([O-])=O"}, {"compound_id": 3437069, "pref_name": "N-[1-(4-METHYLBENZOYL)-3,5-DIMETHYLPYRAZOLE-4-YL]-4-METHYLBENZAMIDE", "inchikey": "HQQPIXHUTAXWTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O2/c1-13-5-9-17(10-6-13)20(25)22-19-15(3)23-24(16(19)4)21(26)18-11-7-14(2)8-12-18/h5-12H,1-4H3,(H,22,25)", "smiles": "Cc1ccc(cc1)C(=O)Nc2c(C)nn(C(=O)c3ccc(C)cc3)c2C"}, {"compound_id": 3208462, "pref_name": "BENZENEMETHANAMINE, ?-METHYL-N-(PHENYLMETHYL)-, (?R)-", "inchikey": "UHABCGJJMSQRRP-CYBMUJFWSA-N", "inchi": "InChI=1S/C15H23N/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14/h3,6-7,10-11,13-14,16H,2,4-5,8-9,12H2,1H3/t13-/m1/s1", "smiles": "C[C@@H]([NH2+]CC1CCCCC1)c2ccccc2"}, {"compound_id": 3257340, "pref_name": "ISOPROPYL 4-(4-AMINOPHENYL)BUTYRATE", "inchikey": "FWVZCPVWNAKKJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-10(2)16-13(15)5-3-4-11-6-8-12(14)9-7-11/h6-10H,3-5,14H2,1-2H3", "smiles": "CC(C)OC(=O)CCCc1ccc(N)cc1"}, {"compound_id": 3232602, "pref_name": "PROPANOIC ACID, 2-METHYL-, OCTYL ESTER", "inchikey": "PQCYCHFQWMNQRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3", "smiles": "CCCCCCCCOC(=O)C(C)C"}, {"compound_id": 3460314, "pref_name": "2-[2-[4-(4-CHLOROPHENYL)PIPERAZIN-1-YL]ETHYL]-6-(4-CHLOROPHENYL)PYRIDAZIN-3(2H)-ONE", "inchikey": "SWKWENRGTATKFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl2N4O/c23-18-3-1-17(2-4-18)21-9-10-22(29)28(25-21)16-13-26-11-14-27(15-12-26)20-7-5-19(24)6-8-20/h1-10H,11-16H2", "smiles": "Clc1ccc(cc1)N2CCN(CCN3N=C(C=CC3=O)c4ccc(Cl)cc4)CC2"}, {"compound_id": 2125944, "pref_name": "BENFOTIAMINE", "inchikey": "BTNNPSLJPBRMLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)", "smiles": "CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N"}, {"compound_id": 3436695, "pref_name": "4-(5-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)TETRAZOLO[1,5-A]QUINOLINE", "inchikey": "NVNMVHARUBRYBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N6/c1-10-6-7-13-14(8-10)19-16(18-13)12-9-11-4-2-3-5-15(11)23-17(12)20-21-22-23/h2-9H,1H3,(H,18,19)", "smiles": "Cc1ccc2[nH]c(nc2c1)c3cc4ccccc4n5nnnc35"}, {"compound_id": 3200894, "pref_name": "TRIMETHYLSILYL 1,1,2,2-TETRAFLUORO-2-(PENTAFLUOROETHOXY)ETHANE-1-SULFONATE", "inchikey": "TXHZECVJWFWGDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9F9O4SSi/c1-22(2,3)20-21(17,18)7(15,16)6(13,14)19-5(11,12)4(8,9)10/h1-3H3", "smiles": "C[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F"}, {"compound_id": 3447752, "pref_name": "N-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "KHNMUHDWKGQNIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F6NO2S/c16-14(17,18)7-3-8(15(19,20)21)5-9(4-7)22-13(25)11-2-1-10(23)6-12(11)24/h1-6,23-24H,(H,22,25)", "smiles": "Oc1ccc(C(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(O)c1"}, {"compound_id": 3451110, "pref_name": "(E)-2-(3,4,5-TRIMETHOXYSTYRYL)-4H-CHROMEN-4-ONE", "inchikey": "WXGYIDHHCFWTDL-CMDGGOBGSA-N", "inchi": "InChI=1S/C20H18O5/c1-22-18-10-13(11-19(23-2)20(18)24-3)8-9-14-12-16(21)15-6-4-5-7-17(15)25-14/h4-12H,1-3H3/b9-8+", "smiles": "COc1cc(\\C=C\\C2=CC(=O)c3ccccc3O2)cc(OC)c1OC"}, {"compound_id": 3454008, "pref_name": "(R)-ETHYL 2-(4-(5-CHLORO-3-FLUOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "AFNLPRJBFWVCTI-SNVBAGLBSA-N", "inchi": "InChI=1S/C16H15ClFNO4/c1-3-21-16(20)10(2)22-12-4-6-13(7-5-12)23-15-14(18)8-11(17)9-19-15/h4-10H,3H2,1-2H3/t10-/m1/s1", "smiles": "CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1"}, {"compound_id": 3450356, "pref_name": "27-BETAMETHOXY MILBEMYCIN A4", "inchikey": "PHABNQSFSRJYQM-NDVCXYSTSA-N", "inchi": "InChI=1S/C33H48O8/c1-7-27-21(4)13-14-32(41-27)18-24-17-23(40-32)12-11-20(3)15-19(2)9-8-10-25-31(37-6)39-29-28(34)22(5)16-26(30(35)38-24)33(25,29)36/h8-11,16,19,21,23-24,26-29,31,34,36H,7,12-15,17-18H2,1-6H3/b9-8+,20-11+,25-10+/t19-,21-,23+,24-,26-,27+,28+,29+,31+,32+,33+/m0/s1", "smiles": "CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\C[C@@H](C)\\C=C\\C=C\\4/[C@H](OC)O[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2"}, {"compound_id": 3233597, "pref_name": "ETHYL 3-(ACETOXY)-3-BUTENOATE", "inchikey": "MSFQVKVROYFEJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O4/c1-4-11-8(10)5-6(2)12-7(3)9/h2,4-5H2,1,3H3", "smiles": "CCOC(=O)CC(=C)OC(=O)C"}, {"compound_id": 2124643, "pref_name": "METHYLNALTREXONE BROMIDE", "inchikey": "IFGIYSGOEZJNBE-KNLJMPJLSA-N", "inchi": "InChI=1S/C21H25NO4.BrH/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;/h4-5,12,16,19,25H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-,22?;/m1./s1", "smiles": "C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-]"}, {"compound_id": 3207838, "pref_name": "2,3-DIAZABICYCLO[3.2.2]NON-2-ENE, 1,4,4-TRIMETHYL-, 2,3-DIOXIDE", "inchikey": "JTSXFTWPBWFCPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2O2/c1-9(2)8-4-6-10(3,7-5-8)12(14)11(9)13/h8H,4-7H2,1-3H3/t8-,10+", "smiles": "CC12CCC(CC1)C(C)(C)[N+](=[N+]2[O-])[O-]"}, {"compound_id": 3227048, "pref_name": "TETRAMETHYLDIARSINE", "inchikey": "RSKPLCGMBWEANE-UHFFFAOYSA-N", "inchi": "InChI=1/C4H12As2/c1-5(2)6(3)4/h1-4H3", "smiles": "C[As](C)[As](C)C"}, {"compound_id": 3193346, "pref_name": "N-METHYLTRYPTAMINE", "inchikey": "NCIKQJBVUNUXLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3", "smiles": "CNCCC1=CNC2=CC=CC=C21"}, {"compound_id": 3427252, "pref_name": "(-)-EPIBATIDINE", "inchikey": "NLPRAJRHRHZCQQ-IVZWLZJFSA-N", "inchi": "InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1", "smiles": "Clc1ccc(cn1)[C@H]2C[C@@H]3CC[C@H]2N3"}, {"compound_id": 3218089, "pref_name": "PROPANOIC ACID, 3-BROMO-", "inchikey": "DHXNZYCXMFBMHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)", "smiles": "OC(=O)CCBr"}, {"compound_id": 3215213, "pref_name": "DIBUTYLTIN MALEATE", "inchikey": "ZBBLRPRYYSJUCZ-GRHBHMESSA-L", "inchi": "InChI=1/C4H4O4.2C4H9.Sn/c5-3(6)1-2-4(7)8;2*1-3-4-2;/h1-2H,(H,5,6)(H,7,8);2*1,3-4H2,2H3;/q;;;+2/p-2/rC8H18Sn.C4H4O4/c1-3-5-7-9-8-6-4-2;5-3(6)1-2-4(7)8/h3-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q+2;/p-2", "smiles": "CCCC[Sn+2]CCCC.[O-]C(=O)\\C=C/C(=O)[O-]"}, {"compound_id": 3204132, "pref_name": "1-(TERT-BUTYL)-3-METHYLNAPHTHALENE", "inchikey": "KGTNXPIOHOJELW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-11-9-12-7-5-6-8-13(12)14(10-11)15(2,3)4/h5-10H,1-4H3", "smiles": "Cc1cc2c(cccc2)c(c1)C(C)(C)C"}, {"compound_id": 3452999, "pref_name": "2-BROMO-N'-[(1Z)-(4-CHLOROPHENYL)METHYLENE]-5-METHOXYBENZOHYDRAZIDE", "inchikey": "ZJAVYRKKEDYTCP-NVMNQCDNSA-N", "inchi": "InChI=1S/C15H12BrClN2O2/c1-21-12-6-7-14(16)13(8-12)15(20)19-18-9-10-2-4-11(17)5-3-10/h2-9H,1H3,(H,19,20)/b18-9-", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C/c2ccc(Cl)cc2"}, {"compound_id": 3210839, "pref_name": "5,6-O-DIDESMETHYL DONEPEZIL", "inchikey": "UJEPFLUMZAEBIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO3/c24-20-12-17-11-18(22(26)19(17)13-21(20)25)10-15-6-8-23(9-7-15)14-16-4-2-1-3-5-16/h1-5,12-13,15,18,24-25H,6-11,14H2", "smiles": "c1ccc(cc1)CN1CCC(CC1)CC1Cc2cc(c(cc2C1=O)O)O"}, {"compound_id": 3235505, "pref_name": "PERFLUORO-15-CROWN-5-ETHER", "inchikey": "CAKZCCWLOCDNJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10F20O5/c11-1(12)2(13,14)32-5(19,20)6(21,22)34-9(27,28)10(29,30)35-8(25,26)7(23,24)33-4(17,18)3(15,16)31-1", "smiles": "FC1(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC1(F)F"}, {"compound_id": 3447553, "pref_name": "2-(2-CHLOROACETAMIDO)-N-(3-CHLOROPHENYL)-3-(FURAN-2-YL)PROPANAMIDE", "inchikey": "WJANTVGEGSDTKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl2N2O3/c16-9-14(20)19-13(8-12-5-2-6-22-12)15(21)18-11-4-1-3-10(17)7-11/h1-7,13H,8-9H2,(H,18,21)(H,19,20)", "smiles": "ClCC(=O)NC(Cc1occc1)C(=O)Nc2cccc(Cl)c2"}, {"compound_id": 3427475, "pref_name": "TAXOL ANALOGUE ", "inchikey": "HUSNEEVUDJQTBT-MZXODVADSA-N", "inchi": "InChI=1S/C47H50ClNO14/c1-24-31(61-43(57)36(53)35(27-17-19-30(48)20-18-27)49-41(55)28-13-9-7-10-14-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,49,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccc(Cl)cc7)C(=C1C5(C)C)C"}, {"compound_id": 3253404, "pref_name": "2-(ACETYLPHENYLAMINO)ETHYL ACETATE", "inchikey": "IGXHOQNEKVKXSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-10(14)13(8-9-16-11(2)15)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3", "smiles": "CC(=O)OCCN(C(=O)C)c1ccccc1"}, {"compound_id": 3211474, "pref_name": "N-[2-[(3-AMINO-3-OXOPROPYL)[2-[BIS(3-AMINO-3-OXOPROPYL)AMINO]ETHYL]AMINO]ETHYL]STEARAMIDE MONOACETATE", "inchikey": "VFFMBHXEAASUMC-UHFFFAOYSA-N", "inchi": "InChI=1/C31H62N6O4.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(41)35-21-25-37(24-20-30(34)40)27-26-36(22-18-28(32)38)23-19-29(33)39;1-2(3)4/h2-27H2,1H3,(H2,32,38)(H2,33,39)(H2,34,40)(H,35,41);1H3,(H,3,4)", "smiles": "O=C(O)C.O=C(N)CCN(CCNC(=O)CCCCCCCCCCCCCCCCC)CCN(CCC(=O)N)CCC(=O)N"}, {"compound_id": 3216496, "pref_name": "4-BROMOPHENYL CYCLOPROPYL KETONE", "inchikey": "QTHHOINSCNBYQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9BrO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2", "smiles": "Brc1ccc(cc1)C(=O)C1CC1"}, {"compound_id": 3437733, "pref_name": "4-(FURAN-2-YLMETHYLENEAMINO)PHENOL", "inchikey": "OQKBHMCXTJSDLH-XYOKQWHBSA-N", "inchi": "InChI=1S/C11H9NO2/c13-10-5-3-9(4-6-10)12-8-11-2-1-7-14-11/h1-8,13H/b12-8+", "smiles": "Oc1ccc(cc1)\\N=C\\c2occc2"}, {"compound_id": 3248559, "pref_name": "N,N'-DIMETHYL-N,N'-BIS(TETRACYCLINE)ETHYLENEDIAMINE", "inchikey": "BZUKDLNEDCDORL-ULRSWZSCSA-N", "inchi": "InChI=1S/C50H60N6O16/c1-47(69)21-11-9-13-27(57)29(21)37(59)31-23(47)17-25-35(53(3)4)39(61)33(43(65)49(25,71)41(31)63)45(67)51-19-55(7)15-16-56(8)20-52-46(68)34-40(62)36(54(5)6)26-18-24-32(42(64)50(26,72)44(34)66)38(60)30-22(48(24,2)70)12-10-14-28(30)58/h9-14,23-26,35-36,57-58,61-64,69-72H,15-20H2,1-8H3,(H,51,67)(H,52,68)/t23-,24-,25-,26-,35-,36-,47+,48+,49-,50-/m0/s1", "smiles": "C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)NCN(C)CCN(C)CNC(=O)C5=C([C@H]([C@@H]6C[C@H]7C(=C([C@@]6(C5=O)O)O)C(=O)c8c(cccc8O)[C@@]7(C)O)N(C)C)O)O)N(C)C)O)O)O)O"}, {"compound_id": 3241615, "pref_name": "PHOSPHINIC ACID, [4-(DIMETHYLAMINO)-2-METHYLPHENYL]-, SODIUM SALT", "inchikey": "GTDKCTURAUQAGE-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H12NO2P/c1-7-6-8(10(2)3)4-5-9(7)13(11)12/h4-6H,1-3H3", "smiles": "[Na+].CN(C)c1cc(C)c(cc1)P(=O)=O"}, {"compound_id": 3449189, "pref_name": "1-ALLYL-3-BUTOXY-2-METHOXYBENZENE", "inchikey": "JNQCXTVILJSJBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-6-11-16-13-10-7-9-12(8-5-2)14(13)15-3/h5,7,9-10H,2,4,6,8,11H2,1,3H3", "smiles": "CCCCOc1cccc(CC=C)c1OC"}, {"compound_id": 3248040, "pref_name": "2,2'-[BENZENE-1,3-DIYLBIS(OXY)]DIETHANOL", "inchikey": "IAXFZZHBFXRZMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c11-4-6-13-9-2-1-3-10(8-9)14-7-5-12/h1-3,8,11-12H,4-7H2", "smiles": "OCCOc1cc(OCCO)ccc1"}, {"compound_id": 3437983, "pref_name": "2-(5-CHLORO-3-METHYL-1-PHENYLPYRAZOL-4-YL)METHYLENE-1,3-INDANEDIONE", "inchikey": "CMFFDDXIHKDCMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClN2O2/c1-12-16(20(21)23(22-12)13-7-3-2-4-8-13)11-17-18(24)14-9-5-6-10-15(14)19(17)25/h2-11H,1H3", "smiles": "Cc1nn(c(Cl)c1C=C2C(=O)c3ccccc3C2=O)c4ccccc4"}, {"compound_id": 3433552, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(Z)-KETOXIME N-O-OCTYL ETHER", "inchikey": "YTWLKAPPNGELQH-PSRUBWQCSA-N", "inchi": "InChI=1S/C21H37NO/c1-6-7-8-9-10-11-17-23-22-19(3)14-15-20-18(2)13-12-16-21(20,4)5/h13-15,20H,6-12,16-17H2,1-5H3/b15-14+,22-19-", "smiles": "CCCCCCCCO\\N=C(\\C)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3228045, "pref_name": "BENTHIAVALICARB", "inchikey": "VVSLYIKSEBPRSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)", "smiles": "CC(C)C(NC(O)=O)C(=O)NC(C)c1nc2ccc(F)cc2s1"}, {"compound_id": 3250424, "pref_name": "P-FLUOROBENZYL ISOTHIOCYANATE", "inchikey": "LPVNPJMEWWUFHD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6FNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2", "smiles": "FC1=CC=C(C=C1)CN=C=S"}, {"compound_id": 3229233, "pref_name": "OCT-7-ENYLOXIRANE", "inchikey": "FCZHJHKCOZGQJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-2-3-4-5-6-7-8-10-9-11-10/h2,10H,1,3-9H2", "smiles": "O1CC1CCCCCCC=C"}, {"compound_id": 3250396, "pref_name": "3-ACETYL-1,6-DIMETHYL-4-(METHYLAMINO)-2-PYRIDONE", "inchikey": "SMLZEERFFKYIJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-6-5-8(11-3)9(7(2)13)10(14)12(6)4/h5,11H,1-4H3", "smiles": "CNc1c(C(=O)C)c(=O)n(C)c(C)c1"}, {"compound_id": 3254770, "pref_name": "2-ETHYLHEX-2-ENOIC ACID", "inchikey": "WOWYPHJOHOCYII-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-3-5-6-7(4-2)8(9)10/h6H,3-5H2,1-2H3,(H,9,10)", "smiles": "O=C(O)C(=CCCC)CC"}, {"compound_id": 3458361, "pref_name": "4-[3-(4-CHLOROPHENYL)-6-(2-NAPHTHYL)-4-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "WFXPUPWBQIIJFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18ClF3N4O2S/c30-21-9-7-18(8-10-21)27-26-24(29(31,32)33)16-25(20-6-5-17-3-1-2-4-19(17)15-20)35-28(26)37(36-27)22-11-13-23(14-12-22)40(34,38)39/h1-16H,(H2,34,38,39)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccc(Cl)cc3)c4c(cc(nc24)c5ccc6ccccc6c5)C(F)(F)F"}, {"compound_id": 3230972, "pref_name": "2-CHLORO-5-NITROBENZENESULPHONAMIDE", "inchikey": "ZAJALNCZCSSGJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H,(H2,8,12,13)", "smiles": "NS(=O)(=O)c1c(Cl)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3219163, "pref_name": "TRIPHENYLSTIBINE OXIDE", "inchikey": "RIBJLXBLWQKWLO-UHFFFAOYSA-N", "inchi": "InChI=1/3C6H5.O.Sb/c3*1-2-4-6-5-3-1;;/h3*1-5H;;/rC18H15OSb/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "O=[Sb](c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3442360, "pref_name": "SODIUM METHYL(2-(2,4-DICHLOROPHENOXY)ACETOXY)(2,4-DICHLOROPHENYL)METHYLPHOSPHONATE", "inchikey": "TZFFLFJVBSREBS-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H13Cl4O6P.Na/c1-24-27(22,23)16(11-4-2-9(17)6-12(11)19)26-15(21)8-25-14-5-3-10(18)7-13(14)20;/h2-7,16H,8H2,1H3,(H,22,23);/q;+1/p-1", "smiles": "[Na+].COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c2ccc(Cl)cc2Cl"}, {"compound_id": 3445822, "pref_name": "4-FLUOROBENZOIC ACID[(3,5-DICHLOROPHENYL)METHYLENE]HYDRAZIDE", "inchikey": "CMKOHKQCJPPQFL-QGMBQPNBSA-N", "inchi": "InChI=1S/C14H9Cl2FN2O/c15-11-5-9(6-12(16)7-11)8-18-19-14(20)10-1-3-13(17)4-2-10/h1-8H,(H,19,20)/b18-8+", "smiles": "Fc1ccc(cc1)C(=O)N\\N=C\\c2cc(Cl)cc(Cl)c2"}, {"compound_id": 3201379, "pref_name": "3-CYCLOHEXENE-1-METHANOL, 2,4-DIMETHYL-", "inchikey": "XGRCZWYTJSFHET-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-7-3-4-9(6-10)8(2)5-7/h5,8-10H,3-4,6H2,1-2H3", "smiles": "CC1C=C(C)CCC1CO"}, {"compound_id": 3262415, "pref_name": "CALCITONIN (HUMAN)", "inchikey": "MKPOFZGVVSUXKS-JKQNMTHDSA-N", "inchi": "InChI=1S/C151H228N40O45S3/c1-17-75(8)118(144(229)163-67-114(205)183-117(74(6)7)143(228)162-64-112(203)165-77(10)150(235)190-50-29-38-106(190)124(158)209)185-125(210)76(9)166-145(230)120(79(12)194)186-131(216)92(45-47-109(155)200)170-142(227)107-39-30-51-191(107)151(236)103(58-85-35-25-20-26-36-85)180-148(233)122(81(14)196)188-139(224)99(59-87-63-159-71-164-87)176-133(218)96(55-83-31-21-18-22-32-83)174-128(213)90(37-27-28-49-152)168-136(221)101(61-111(157)202)177-134(219)97(56-84-33-23-19-24-34-84)175-137(222)102(62-116(207)208)178-129(214)91(44-46-108(154)199)171-147(232)121(80(13)195)187-138(223)98(57-86-40-42-88(198)43-41-86)179-146(231)119(78(11)193)184-115(206)66-161-127(212)94(53-72(2)3)172-130(215)93(48-52-239-16)169-141(226)105(70-238)182-149(234)123(82(15)197)189-140(225)104(68-192)181-132(217)95(54-73(4)5)173-135(220)100(60-110(156)201)167-113(204)65-160-126(211)89(153)69-237/h18-26,31-36,40-43,63,71-82,89-107,117-123,192-198,237-238H,17,27-30,37-39,44-62,64-70,152-153H2,1-16H3,(H2,154,199)(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,209)(H,159,164)(H,160,211)(H,161,212)(H,162,228)(H,163,229)(H,165,203)(H,166,230)(H,167,204)(H,168,221)(H,169,226)(H,170,227)(H,171,232)(H,172,215)(H,173,220)(H,174,213)(H,175,222)(H,176,218)(H,177,219)(H,178,214)(H,179,231)(H,180,233)(H,181,217)(H,182,234)(H,183,205)(H,184,206)(H,185,210)(H,186,216)(H,187,223)(H,188,224)(H,189,225)(H,207,208)/t75-,76-,77-,78+,79+,80+,81+,82+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,117-,118-,119-,120-,121-,122-,123-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc3[nH]cnc3)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N7CCC[C@H]7C(N)=O"}, {"compound_id": 3235682, "pref_name": "HEXADECANOYL CHLORIDE", "inchikey": "ARBOVOVUTSQWSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(Cl)=O"}, {"compound_id": 3253524, "pref_name": "1H-PYRAZOLE-3-CARBOXYLIC ACID, 4-[2-(4-AMINO-2-SULFOPHENYL)DIAZENYL]-4,5-DIHYDRO-5-OXO-1-(4-SULFOPHENYL)-", "inchikey": "BJJABVALSYRXKL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N5O9S2/c17-8-1-6-11(12(7-8)32(28,29)30)18-19-13-14(16(23)24)20-21(15(13)22)9-2-4-10(5-3-9)31(25,26)27/h1-7,13H,17H2,(H,23,24)(H,25,26,27)(H,28,29,30)", "smiles": "O=C(O)C1=NN(C(=O)C1N=NC2=CC=C(N)C=C2S(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)O"}, {"compound_id": 3215055, "pref_name": "ETHYL 2-(ETHOXYMETHYLENE)ACETOACETATE", "inchikey": "FNASCUBBFNCFQO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O4/c1-4-12-6-8(7(3)10)9(11)13-5-2/h6H,4-5H2,1-3H3", "smiles": "O=C(OCC)C(=COCC)C(=O)C"}, {"compound_id": 3197976, "pref_name": "BIS(TRIMETHYLSILYL) ADIPATE", "inchikey": "DVGSOFSBBKDKRU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O4Si2/c1-17(2,3)15-11(13)9-7-8-10-12(14)16-18(4,5)6/h7-10H2,1-6H3", "smiles": "O=C(O[Si](C)(C)C)CCCCC(=O)O[Si](C)(C)C"}, {"compound_id": 3456144, "pref_name": "3-(2-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)ETHOXY)-5-(4-ETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOLE", "inchikey": "UGUHBTFRBFKXRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24Cl4N2O3/c1-4-16-5-7-17(8-6-16)22-15(2)24(29-30(22)3)33-12-11-32-23-19(25)13-18(14-20(23)26)31-10-9-21(27)28/h5-9,13-14H,4,10-12H2,1-3H3", "smiles": "CCc1ccc(cc1)c2c(C)c(OCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nn2C"}, {"compound_id": 3258963, "pref_name": "OCTAHYDRO-5-VINYL-4,7-METHANO-1H-INDEN-5-OL", "inchikey": "KDPQOUYYMLJCMF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-2-12(13)7-8-6-11(12)10-5-3-4-9(8)10/h2,8-11,13H,1,3-7H2", "smiles": "OC1(C=C)CC2CC1C3CCCC23"}, {"compound_id": 3434370, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-(4-CYANOPHENYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "XFARBVWZLIUHHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18ClN7O3/c27-21-8-5-18(13-31-21)14-32-9-10-33-24(19-6-3-17(12-28)4-7-19)26(15-29,16-30)22(20-2-1-11-37-20)23(25(32)33)34(35)36/h1-8,11,13,22,24H,9-10,14H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4ccc(cc4)C#N)C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3257428, "pref_name": "ISOPROPYL M-TOLYLCARBAMATE", "inchikey": "DFBONKKNEQNADO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8(2)14-11(13)12-10-6-4-5-9(3)7-10/h4-8H,1-3H3,(H,12,13)", "smiles": "CC(C)OC(=O)Nc1cc(C)ccc1"}, {"compound_id": 3442318, "pref_name": "12-(2-BROMO-PHENYL)-8,9,10,12-TETRAHYDRO-BENZO[A]XANTHENE-11-THIONE", "inchikey": "PPPUVGONERENQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17BrOS/c24-17-9-4-3-8-16(17)22-21-15-7-2-1-6-14(15)12-13-19(21)25-18-10-5-11-20(26)23(18)22/h1-4,6-9,12-13,22H,5,10-11H2", "smiles": "Brc1ccccc1C2C3=C(CCCC3=S)Oc4ccc5ccccc5c24"}, {"compound_id": 3206639, "pref_name": "3,4-DIHYDROXY-4-(1-HYDROXY-4-METHYLPENTYL)-5-(3-METHYLBUTYL)-2-(3-METHYL-1-OXOBUTYL)CYCLOPENT-2-EN-1-ONE", "inchikey": "FUTYYOXQMQKWGM-UHFFFAOYSA-N", "inchi": "InChI=1/C21H36O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,17,23,25-26H,7-11H2,1-6H3", "smiles": "O=C(C=1C(=O)C(CCC(C)C)C(O)(C1O)C(O)CCC(C)C)CC(C)C"}, {"compound_id": 3428130, "pref_name": "DODECANOATE", "inchikey": "POULHZVOKOAJMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)", "smiles": "CCCCCCCCCCCC(=O)O"}, {"compound_id": 3448700, "pref_name": "(E)-1-(3-FLUOROBENZYL)-5,6-DIMETHYL-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "ZNXQKKBVFHNEGS-FOKLQQMPSA-N", "inchi": "InChI=1S/C21H17FN4O3/c1-13-8-18-19(9-14(13)2)25(12-15-4-3-5-16(22)10-15)21(24-18)23-11-17-6-7-20(29-17)26(27)28/h3-11H,12H2,1-2H3/b23-11+", "smiles": "Cc1cc2nc(\\N=C\\c3oc(cc3)[N+](=O)[O-])n(Cc4cccc(F)c4)c2cc1C"}, {"compound_id": 3206821, "pref_name": "3,6,9,12,15,18,21,24,27-NONAOXANONACOSAN-1-OL, 29-(2,4-DIPENTYLPHENOXY)-", "inchikey": "IUGUYAKPEVLCSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H66O11/c1-3-5-7-9-34-11-12-36(35(33-34)10-8-6-4-2)47-32-31-46-30-29-45-28-27-44-26-25-43-24-23-42-22-21-41-20-19-40-18-17-39-16-15-38-14-13-37/h11-12,33,37H,3-10,13-32H2,1-2H3", "smiles": "CCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)c(CCCCC)c1"}, {"compound_id": 3447947, "pref_name": "3-TERT-BUTYL-4-CHLORO-1-METHYL-N-(4-(P-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "FTRAAEALMKTKTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26ClN3O2/c1-15-6-10-17(11-7-15)29-18-12-8-16(9-13-18)14-25-22(28)20-19(24)21(23(2,3)4)26-27(20)5/h6-13H,14H2,1-5H3,(H,25,28)", "smiles": "Cc1ccc(Oc2ccc(CNC(=O)c3c(Cl)c(nn3C)C(C)(C)C)cc2)cc1"}, {"compound_id": 3243477, "pref_name": "BENZOIC ACID, 3,4-DICHLORO-5-NITRO-, METHYL ESTER", "inchikey": "XHIKDBWLWFGQEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2NO4/c1-15-8(12)4-2-5(9)7(10)6(3-4)11(13)14/h2-3H,1H3", "smiles": "COC(=O)c1cc(Cl)c(Cl)c(c1)[N+](=O)[O-]"}, {"compound_id": 3248499, "pref_name": "2,2-DIETHOXYETHANOL", "inchikey": "IKKUKDZKIIIKJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3/c1-3-8-6(5-7)9-4-2/h6-7H,3-5H2,1-2H3", "smiles": "CCOC(CO)OCC"}, {"compound_id": 3215765, "pref_name": "MORPHOLINE, 4-ACETYL-", "inchikey": "KYWXRBNOYGGPIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c1-6(8)7-2-4-9-5-3-7/h2-5H2,1H3", "smiles": "CC(=O)N1CCOCC1"}, {"compound_id": 3205502, "pref_name": "7-BROMOHEPTANOIC ACID", "inchikey": "JLPQXFFMVVPIRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13BrO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)", "smiles": "OC(=O)CCCCCCBr"}, {"compound_id": 3195299, "pref_name": "DODECYL GLYCIDYL ETHER", "inchikey": "VMSIYTPWZLSMOH-UHFFFAOYNA-N", "inchi": "InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-15-14-17-15/h15H,2-14H2,1H3/t15-/m0/s1", "smiles": "CCCCCCCCCCCCOCC1CO1"}, {"compound_id": 2127371, "pref_name": "MINNELIDE", "inchikey": "ZHBJMVNZRZUQEP-KIKMAQITSA-L", "inchi": "InChI=1S/C21H27O10P.2Na/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25;;/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25);;/q;2*+1/p-2/t12-,13-,14-,15-,17+,18-,19-,20+,21+;;/m0../s1", "smiles": "CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OCOP(=O)([O-])[O-].[Na+].[Na+]"}, {"compound_id": 3238138, "pref_name": "1,3,3,5-TETRAMETHYL-1,1,5,5-TETRAPHENYLTRISILOXANE", "inchikey": "YFCVAZGXPLMNDG-UHFFFAOYSA-N", "inchi": "InChI=1/C28H32O2Si3/c1-31(2,29-32(3,25-17-9-5-10-18-25)26-19-11-6-12-20-26)30-33(4,27-21-13-7-14-22-27)28-23-15-8-16-24-28/h5-24H,1-4H3", "smiles": "O([Si](O[Si](C=1C=CC=CC1)(C=2C=CC=CC2)C)(C)C)[Si](C=3C=CC=CC3)(C=4C=CC=CC4)C"}, {"compound_id": 3210338, "pref_name": "2,3-DICHLORO-1,1,1,2,3,4,5,5,5-NONAFLUORO-4-(TRIFLUOROMETHYL)PENTANE", "inchikey": "DAKPRHAAVFWCOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Cl2F12/c7-2(10,3(8,11)6(18,19)20)1(9,4(12,13)14)5(15,16)17", "smiles": "FC(F)(F)C(F)(Cl)C(F)(Cl)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3438871, "pref_name": "N-[8-METHYL-4-(PIPERIDIN-1-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOXALIN-1-YL]BENZAMIDE", "inchikey": "FIWBQRFEEXFFDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N6O/c1-15-10-11-17-18(14-15)28-20(19(23-17)27-12-6-3-7-13-27)25-26-22(28)24-21(29)16-8-4-2-5-9-16/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3,(H,24,26,29)", "smiles": "Cc1ccc2nc(N3CCCCC3)c4nnc(NC(=O)c5ccccc5)n4c2c1"}, {"compound_id": 3241394, "pref_name": "2-OXOGLUCONIC ACID", "inchikey": "VBUYCZFBVCCYFD-JJYYJPOSSA-N", "inchi": "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C(=O)O"}, {"compound_id": 3247773, "pref_name": "TRICYCLO[8.2.2.24,7]HEXADECA-4,6,10,12,13,15-HEXAENE", "inchikey": "OOLUVSIJOMLOCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16/c1-2-14-4-3-13(1)9-10-15-5-7-16(8-6-15)12-11-14/h1-8H,9-12H2", "smiles": "C1Cc2ccc(CCc3ccc1cc3)cc2"}, {"compound_id": 3222568, "pref_name": "TRANS-1,2-BIS(PROPYLSULFONYL)ETHYLENE", "inchikey": "YTPMCWYIRHLEGM-BQYQJAHWSA-N", "inchi": "InChI=1S/C8H16O4S2/c1-3-5-13(9,10)7-8-14(11,12)6-4-2/h7-8H,3-6H2,1-2H3/b8-7-", "smiles": "CCCS(=O)(=O)/C=CS(=O)(=O)CCC"}, {"compound_id": 3218348, "pref_name": "DENAVERINE", "inchikey": "FPTOUQZVCUIPHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33NO3/c1-5-20(6-2)19-28-24(21-13-9-7-10-14-21,22-15-11-8-12-16-22)23(26)27-18-17-25(3)4/h7-16,20H,5-6,17-19H2,1-4H3", "smiles": "CCC(CC)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C"}, {"compound_id": 3204750, "pref_name": "1H,2H-HEXAFLUOROCYCLOPENTENE", "inchikey": "FHQKLIHFKVAEEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2F6/c6-3(7)1-2-4(8,9)5(3,10)11/h1-2H", "smiles": "FC1(F)C=CC(F)(F)C1(F)F"}, {"compound_id": 3449449, "pref_name": "3,4-DI-(2-CHLOROPHENYL)FUROXAN", "inchikey": "SXPCRUZSDFWVSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2N2O2/c15-11-7-3-1-5-9(11)13-14(18(19)20-17-13)10-6-2-4-8-12(10)16/h1-8H", "smiles": "[O-][n+]1onc(c2ccccc2Cl)c1c3ccccc3Cl"}, {"compound_id": 3428719, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-10-METHOXY-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "DDBZIIMLVZRFIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O3/c1-22(2)9-10-23-20(24)16-6-4-5-14-11-13-7-8-15(26-3)12-17(13)19(18(14)16)21(23)25/h4-8,11-12H,9-10H2,1-3H3", "smiles": "COc1ccc2cc3cccc4C(=O)N(CCN(C)C)C(=O)c(c2c1)c34"}, {"compound_id": 3433433, "pref_name": "(Z)-3-BENZYL-5-(3-BROMOBENZYLIDENE)FURAN-2(5H)-ONE", "inchikey": "POCOZODGLRBWTB-BOPFTXTBSA-N", "inchi": "InChI=1S/C18H13BrO2/c19-16-8-4-7-14(10-16)11-17-12-15(18(20)21-17)9-13-5-2-1-3-6-13/h1-8,10-12H,9H2/b17-11-", "smiles": "Brc1cccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)c1"}, {"compound_id": 3244759, "pref_name": "BIS(OCTYLPHENYL)AMINE", "inchikey": "FOUNRKRNEDRUPL-UHFFFAOYSA-N", "inchi": "InChI=1/C28H43N/c1-3-5-7-9-11-13-19-25-21-15-17-23-27(25)29-28-24-18-16-22-26(28)20-14-12-10-8-6-4-2/h15-18,21-24,29H,3-14,19-20H2,1-2H3", "smiles": "C=1C=CC(=C(C1)NC=2C=CC=CC2CCCCCCCC)CCCCCCCC"}, {"compound_id": 3256947, "pref_name": "INPROQUONE", "inchikey": "NOVZFMNCTCKLPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O4/c1-3-9-21-15-11(17-5-6-17)14(20)16(22-10-4-2)12(13(15)19)18-7-8-18/h3-10H2,1-2H3", "smiles": "CCCOC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)OCCC"}, {"compound_id": 3245436, "pref_name": "2-((1,1-DIMETHYLETHYL)TETRADECYLAMINO)ETHYL METHACRYLATE HYDROBROMIDE", "inchikey": "DAYYPHNBDRMOMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H47NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25(24(4,5)6)20-21-27-23(26)22(2)3/h2,7-21H2,1,3-6H3", "smiles": "Br.CCCCCCCCCCCCCCN(CCOC(=O)C(=C)C)C(C)(C)C"}, {"compound_id": 3192913, "pref_name": "DIBUTYL(2-HYDROXYETHYL)METHYLAMMONIUM CHLORIDE", "inchikey": "UXHQVBVFPTWLDB-UHFFFAOYSA-M", "inchi": "InChI=1/C11H26NO.ClH/c1-4-6-8-12(3,10-11-13)9-7-5-2;/h13H,4-11H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](C)(CCCC)CCCC"}, {"compound_id": 3450370, "pref_name": "2-NITRO-N-(4-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "WKFRSJDQISNPBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N2O4S/c14-13(15,16)9-5-7-10(8-6-9)17-23(21,22)12-4-2-1-3-11(12)18(19)20/h1-8,17H", "smiles": "[O-][N+](=O)c1ccccc1S(=O)(=O)Nc2ccc(cc2)C(F)(F)F"}, {"compound_id": 2320764, "pref_name": "METHOXYPHENAMINE HYDROCHLORIDE", "inchikey": "FGSJNNQVSUVTPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO.ClH/c1-9(12-2)8-10-6-4-5-7-11(10)13-3;/h4-7,9,12H,8H2,1-3H3;1H", "smiles": "CNC(C)Cc1ccccc1OC.Cl"}, {"compound_id": 3198606, "pref_name": "(R)-N-(1-METHYL-2-PHENYLETHYL)ADENOSINE", "inchikey": "RIRGCFBBHQEQQH-UVCRECLJSA-N", "inchi": "InChI=1/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)", "smiles": "OCC1OC(N2C=NC=3C(=NC=NC32)NC(C)CC=4C=CC=CC4)C(O)C1O"}, {"compound_id": 3214512, "pref_name": "5-HYDROXYMETHYL TOLTERODINE", "inchikey": "DUXZAXCGJSBGDW-HXUWFJFHSA-N", "inchi": "InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1", "smiles": "CC(C)N(CC[C@H](c1ccccc1)c1cc(ccc1O)CO)C(C)C"}, {"compound_id": 3206884, "pref_name": "CYCLOHEXYL 2-ETHYLHEXYL PHTHALATE", "inchikey": "GULVUHANCCJWSS-UHFFFAOYSA-N", "inchi": "InChI=1/C22H32O4/c1-3-5-11-17(4-2)16-25-21(23)19-14-9-10-15-20(19)22(24)26-18-12-7-6-8-13-18/h9-10,14-15,17-18H,3-8,11-13,16H2,1-2H3", "smiles": "O=C(OCC(CC)CCCC)C=1C=CC=CC1C(=O)OC2CCCCC2"}, {"compound_id": 2324344, "pref_name": "ARQ-621", "inchikey": "UPJSUQWHUVLLNW-XMMPIXPASA-N", "inchi": "InChI=1S/C28H24Cl2FN5O2/c1-2-8-24(35(16-7-15-32)27(37)21-11-6-12-22(30)25(21)31)26-33-23-17-18(29)13-14-20(23)28(38)36(26)34-19-9-4-3-5-10-19/h1,3-6,9-14,17,24,34H,7-8,15-16,32H2/t24-/m1/s1", "smiles": "C#CC[C@H](c1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1)N(CCCN)C(=O)c1cccc(Cl)c1F"}, {"compound_id": 3225928, "pref_name": "DIAMMONIUM 3-(PERFLUORO-15-METHYLHEXADECYL)-2-HYDROXYPROPYL DIHYDROGEN PHOSPHATE", "inchikey": "MRIACIFWLACMIV-UHFFFAOYSA-N", "inchi": "InChI=1/C20H8F35O5P.2H3N/c21-4(22,1-3(56)2-60-61(57,58)59)6(24,25)8(28,29)10(32,33)12(36,37)14(40,41)16(44,45)18(48,49)17(46,47)15(42,43)13(38,39)11(34,35)9(30,31)7(26,27)5(23,19(50,51)52)20(53,54)55;;/h3,56H,1-2H2,(H2,57,58,59);2*1H3", "smiles": "[NH4+].[NH4+].OC(COP(=O)([O-])[O-])CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3197580, "pref_name": "OXYDIETHYLENE HEXANOATE", "inchikey": "CSMJPBBIGYRWMV-UHFFFAOYSA-N", "inchi": "InChI=1/C28H50O9/c1-5-9-13-17-23(29)33-21-27(35-25(31)19-15-11-7-3)37-28(36-26(32)20-16-12-8-4)22-34-24(30)18-14-10-6-2/h27-28H,5-22H2,1-4H3", "smiles": "O=C(OCC(OC(=O)CCCCC)OC(OC(=O)CCCCC)COC(=O)CCCCC)CCCCC"}, {"compound_id": 3253558, "pref_name": "THIOUREA, (3-AMINO-4-METHYLPHENYL)-", "inchikey": "FTVOPDHBECLLNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3S/c1-5-2-3-6(4-7(5)9)11-8(10)12/h2-4H,9H2,1H3,(H3,10,11,12)", "smiles": "Cc1c(N)cc(NC(=S)N)cc1"}, {"compound_id": 3197603, "pref_name": "VANILLIN 3-(L-MENTHOXY)PROPANE-1,2-DIOL ACETAL", "inchikey": "ZOGKSXQLOOQXFG-LTKHDUQWSA-N", "inchi": "InChI=1S/C21H32O5/c1-13(2)17-7-5-14(3)9-19(17)24-11-16-12-25-21(26-16)15-6-8-18(22)20(10-15)23-4/h6,8,10,13-14,16-17,19,21-22H,5,7,9,11-12H2,1-4H3/t14-,16?,17+,19-,21?/m1/s1", "smiles": "C[C@@H]1CC[C@H]([C@@H](C1)OCC2COC(O2)C3=CC(=C(C=C3)O)OC)C(C)C"}, {"compound_id": 3234550, "pref_name": "2-[(4-CHLORO-2-NITROPHENYL)AZO]-N-(4-METHOXYPHENYL)-3-OXOBUTYRAMIDE", "inchikey": "OFVGYSFBEXROII-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15ClN4O5/c1-10(23)16(17(24)19-12-4-6-13(27-2)7-5-12)21-20-14-8-3-11(18)9-15(14)22(25)26/h3-9,16H,1-2H3,(H,19,24)", "smiles": "O=C(NC1=CC=C(OC)C=C1)C(N=NC2=CC=C(Cl)C=C2[N+](=O)[O-])C(=O)C"}, {"compound_id": 3448445, "pref_name": "2-CHLORO-5-((2-(2-(2-METHYLALLYLTHIO)-1-NITROETHYLIDENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "APTDHZLZECNSEC-FYWRMAATSA-N", "inchi": "InChI=1S/C15H19ClN4O2S/c1-11(2)9-23-10-13(20(21)22)15-17-5-6-19(15)8-12-3-4-14(16)18-7-12/h3-4,7,17H,1,5-6,8-10H2,2H3/b15-13+", "smiles": "CC(=C)CSC\\C(=C/1\\NCCN1Cc2ccc(Cl)nc2)\\[N+](=O)[O-]"}, {"compound_id": 3443149, "pref_name": "N-(2-(3-HYDROXY-4-METHOXYPHENYL)-4-OXOTHIAZOLIDIN-3-YL)ISONICOTINAMIDE", "inchikey": "DORWVVXPICZUIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O4S/c1-23-13-3-2-11(8-12(13)20)16-19(14(21)9-24-16)18-15(22)10-4-6-17-7-5-10/h2-8,16,20H,9H2,1H3,(H,18,22)", "smiles": "COc1ccc(cc1O)C2SCC(=O)N2NC(=O)c3ccncc3"}, {"compound_id": 3228812, "pref_name": "4,4'-[(4-IMINOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYLENE]BIS[N-PHENYLANILINE] MONOHYDROCHLORIDE", "inchikey": "MEZKZGRAPVWJPF-UHFFFAOYSA-N", "inchi": "InChI=1/C31H25N3.ClH/c32-26-17-11-23(12-18-26)31(24-13-19-29(20-14-24)33-27-7-3-1-4-8-27)25-15-21-30(22-16-25)34-28-9-5-2-6-10-28;/h1-22,32-34H;1H", "smiles": "Cl.N=C1C=CC(C=C1)=C(C2=CC=C(C=C2)NC=3C=CC=CC3)C4=CC=C(C=C4)NC=5C=CC=CC5"}, {"compound_id": 2319966, "pref_name": "ODELEPRAN", "inchikey": "QWNDOCKIKKQJNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24FN3O3/c21-17-11-15(12-23-8-5-14-6-9-26-10-7-14)1-3-18(17)27-19-4-2-16(13-24-19)20(22)25/h1-4,11,13-14,23H,5-10,12H2,(H2,22,25)", "smiles": "NC(=O)c1ccc(Oc2ccc(CNCCC3CCOCC3)cc2F)nc1"}, {"compound_id": 3451723, "pref_name": "N-(4-(2-6-DICHLOROQUINOLIN-3-YL)-6-(4-NITROPHENYL)PYRIMIDIN-2-YL)-2-MORPHOLINOACETAMIDE", "inchikey": "RUYOHISJZXAVIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl2N6O4/c26-17-3-6-20-16(11-17)12-19(24(27)28-20)22-13-21(15-1-4-18(5-2-15)33(35)36)29-25(30-22)31-23(34)14-32-7-9-37-10-8-32/h1-6,11-13H,7-10,14H2,(H,29,30,31,34)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2cc(nc(NC(=O)CN3CCOCC3)n2)c4cc5cc(Cl)ccc5nc4Cl"}, {"compound_id": 3211596, "pref_name": "BENZENESULFONIC ACID, DODECYL-, COMPD. WITH 2-(DIMETHYLAMINO)ETHANOL (1:1)", "inchikey": "VPBBDMLTWHITCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O3S.C4H11NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-5(2)3-4-6/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6H,3-4H2,1-2H3", "smiles": "CN(C)CCO.CCCCCCCCCCCCC1=CC=CC=C1S(O)(=O)=O"}, {"compound_id": 3202516, "pref_name": "ETHYL 4-METHYL-2-OXOVALERATE", "inchikey": "MGSWAHQQBHNCEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-4-11-8(10)7(9)5-6(2)3/h6H,4-5H2,1-3H3", "smiles": "CCOC(=O)C(=O)CC(C)C"}, {"compound_id": 3217194, "pref_name": "TRIS(PENTANE-2,4-DIONATO)IRON(II)", "inchikey": "AQBLLJNPHDIAPN-UHFFFAOYSA-K", "inchi": "InChI=1/3C5H8O2.Fe/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3", "smiles": "CC(=O)C=C(C)O[Fe](OC(=CC(=O)C)C)OC(=CC(=O)C)C"}, {"compound_id": 3460599, "pref_name": "4-(4-(3-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYLTHIO)-N-METHYLPICOLINAMIDE", "inchikey": "GLOFQBBMXCDWFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16F6N4OS2/c1-29-19(33)18-11-17(6-7-30-18)35-16-4-2-14(3-5-16)31-20(34)32-15-9-12(21(23,24)25)8-13(10-15)22(26,27)28/h2-11H,1H3,(H,29,33)(H2,31,32,34)", "smiles": "CNC(=O)c1cc(Sc2ccc(NC(=S)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc2)ccn1"}, {"compound_id": 3216912, "pref_name": "DIPROPYLCARBAMOYL CHLORIDE", "inchikey": "OWRABTHGOKNUDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14ClNO/c1-3-5-9(6-4-2)7(8)10/h3-6H2,1-2H3", "smiles": "CCCN(CCC)C(=O)Cl"}, {"compound_id": 3231576, "pref_name": "AMINES, TALLOW, 6+1 EO (R=CH3)", "inchikey": "XJDNJRLCDAGRCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33NO7/c1-16(2-4-17)3-6-19-8-10-21-12-14-23-15-13-22-11-9-20-7-5-18/h17-18H,2-15H2,1H3", "smiles": "OCCN(C)CCOCCOCCOCCOCCOCCO"}, {"compound_id": 3193358, "pref_name": "1,1'-[(2-HYDROXYETHYL)IMINO]DIPROPAN-2-OL", "inchikey": "HHKUQCFQGCCLGA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19NO3/c1-7(11)5-9(3-4-10)6-8(2)12/h7-8,10-12H,3-6H2,1-2H3", "smiles": "OCCN(CC(O)C)CC(O)C"}, {"compound_id": 3456787, "pref_name": "5-(2-FLUORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "TWDLLZVTQCAAIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11FNO2PS/c1-12-14(15)11-6-9(13-14)7-4-2-3-5-8(7)10/h2-5,9H,6H2,1H3,(H,11,15)", "smiles": "COP1(=S)NCC(O1)c2ccccc2F"}, {"compound_id": 3449188, "pref_name": "1-ALLYL-3-(ISOPENTYLOXY)-2-METHOXYBENZENE", "inchikey": "GFJHKHFTPMXOHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-5-7-13-8-6-9-14(15(13)16-4)17-11-10-12(2)3/h5-6,8-9,12H,1,7,10-11H2,2-4H3", "smiles": "COc1c(CC=C)cccc1OCCC(C)C"}, {"compound_id": 3453672, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-1-(2,4-DICHLOROPHENYL)ETHYL OXIME", "inchikey": "CFHWXWYYAWWGPE-BVNBGYONSA-N", "inchi": "InChI=1S/C21H20Cl2N4O2/c1-14(17-9-8-16(22)12-19(17)23)29-25-13-15-6-4-5-7-18(15)20(26-28-3)21-24-10-11-27(21)2/h4-14H,1-3H3/b25-13+,26-20+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OC(C)c2ccc(Cl)cc2Cl)\\c3nccn3C"}, {"compound_id": 3444548, "pref_name": "3-BENZYL-2-[N'-(2-CHLORO-BENZYLIDENE)-HYDRAZINO]-3H-QUINAZOLIN-4-ONE", "inchikey": "YUTGZVLZSKFBGI-ZVHZXABRSA-N", "inchi": "InChI=1S/C22H17ClN4O/c23-19-12-6-4-10-17(19)14-24-26-22-25-20-13-7-5-11-18(20)21(28)27(22)15-16-8-2-1-3-9-16/h1-14H,15H2,(H,25,26)/b24-14+", "smiles": "Clc1ccccc1\\C=N\\NC2=Nc3ccccc3C(=O)N2Cc4ccccc4"}, {"compound_id": 3234273, "pref_name": "1-UNDECANETHIOL", "inchikey": "CCIDWXHLGNEQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24S/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3", "smiles": "CCCCCCCCCCCS"}, {"compound_id": 3219698, "pref_name": "4-METHOXY-2,2,6,6-TETRAMETHYLPIPERIDIN-N-OXYL", "inchikey": "KRNWYBIEWUXCOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO2/c1-9(2)6-8(13-5)7-10(3,4)11(9)12/h8,12H,6-7H2,1-5H3", "smiles": "COC1CC(C)(C)N([O-])C(C)(C)C1"}, {"compound_id": 3227944, "pref_name": "1,3-PROPANEDIOL, 2-METHYLENE-", "inchikey": "JFFYKITVXPZLQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-4(2-5)3-6/h5-6H,1-3H2", "smiles": "OCC(=C)CO"}, {"compound_id": 3229078, "pref_name": "4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONIC ACID", "inchikey": "VEJQKVWMVKTOJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H16ClN9O7S2/c1-9-15(16(30)29(28-9)11-3-5-12(6-4-11)37(31,32)33)27-26-13-8-10(2-7-14(13)38(34,35)36)22-19-24-17(20)23-18(21)25-19/h2-8,15H,1H3,(H,31,32,33)(H,34,35,36)(H3,21,22,23,24,25)", "smiles": "O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)O)NC=3N=C(Cl)N=C(N3)N)C4=CC=C(C=C4)S(=O)(=O)O"}, {"compound_id": 3441978, "pref_name": "PERENNIPORIDE C", "inchikey": "OQWJPFFTMZHPBR-FSPWUOQZSA-N", "inchi": "InChI=1S/C18H22O8/c1-5-9-12(23-2)6-10-14(15(9)20)11(19)7-18(25-4)17(10,22)8-13(26-18)16(21)24-3/h6,13,20,22H,5,7-8H2,1-4H3/t13-,17-,18-/m1/s1", "smiles": "CCc1c(O)c2C(=O)C[C@@]3(OC)O[C@H](C[C@@]3(O)c2cc1OC)C(=O)OC"}, {"compound_id": 3233309, "pref_name": "2-BUTYL-1-DECENE", "inchikey": "RMTSLZJISCPGBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28/c1-4-6-8-9-10-11-13-14(3)12-7-5-2/h3-13H2,1-2H3", "smiles": "CCCCCCCCC(=C)CCCC"}, {"compound_id": 3261792, "pref_name": "6-BENZYL-2-THIOURACIL", "inchikey": "PNXBXCRWXNESOV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)", "smiles": "O=C1C=C(NC(=S)N1)CC=2C=CC=CC2"}, {"compound_id": 3238374, "pref_name": "P-ISOPROPYLPHENYL ISOCYANATE", "inchikey": "PJVRNNRZWASOIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,1-2H3", "smiles": "CC(C)c1ccc(cc1)N=C=O"}, {"compound_id": 3235314, "pref_name": "2,6-BIS(2-(DIMETHYLAMINO)ETHOXY)PYRIDINE", "inchikey": "RGIHODWAEHCRBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23N3O2/c1-15(2)8-10-17-12-6-5-7-13(14-12)18-11-9-16(3)4/h5-7H,8-11H2,1-4H3", "smiles": "CN(C)CCOc1cccc(OCCN(C)C)n1"}, {"compound_id": 3239740, "pref_name": "(3ALPHA)-6'-METHOXY-9-[(4-{[(4BETA)-6'-METHOXY-10,11-DIHYDROCINCHONAN-9-YL]OXY}PHTHALAZIN-1-YL)OXY]-10,11-DIHYDROCINCHONAN", "inchikey": "YUCBLVFHJWOYDN-PPIALRKJSA-N", "inchi": "InChI=1S/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3/t29-,30+,31-,32+,43-,44-,45+,46+/m0/s1", "smiles": "CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC1=NN=C(O[C@@H]([C@H]2C[C@H]3CCN2C[C@H]3CC)C2=C3C=C(OC)C=CC3=NC=C2)C2=CC=CC=C12)C1=C2C=C(OC)C=CC2=NC=C1"}, {"compound_id": 3217451, "pref_name": "MAJDINE", "inchikey": "TTZWEOINXHJHCY-UHJVZONPSA-N", "inchi": "InChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14-,18-,23+/m0/s1", "smiles": "C[C@H]1[C@@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=C(C(=C(C=C5)OC)OC)NC4=O"}, {"compound_id": 3450489, "pref_name": "6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE-2,8-DICARBOXYLIC ACID DIETHYL ESTER", "inchikey": "IMGULCKINNGNIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O4/c1-3-26-20(24)14-5-7-18-16(9-14)11-22-13-23(18)12-17-10-15(6-8-19(17)22)21(25)27-4-2/h5-10H,3-4,11-13H2,1-2H3", "smiles": "CCOC(=O)c1ccc2N3CN(Cc2c1)c4ccc(cc4C3)C(=O)OCC"}, {"compound_id": 3251127, "pref_name": "SPIRO[BICYCLO[3.1.1]HEPTANE-2,2'-OXIRANE], 6,6-DIMETHYL-", "inchikey": "OUXAABAEPHHZPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)7-3-4-10(6-11-10)8(9)5-7/h7-8H,3-6H2,1-2H3", "smiles": "CC1(C)C2CCC3(CO3)C1C2"}, {"compound_id": 3249665, "pref_name": "2-[[BIS(2,3-DIBROMOPROPOXY)PHOSPHINYL]OXY]ETHYL METHACRYLATE", "inchikey": "BSDALERRLFGFKK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19Br4O6P/c1-9(2)12(17)19-3-4-20-23(18,21-7-10(15)5-13)22-8-11(16)6-14/h10-11H,1,3-8H2,2H3", "smiles": "O=C(OCCOP(=O)(OCC(Br)CBr)OCC(Br)CBr)C(=C)C"}, {"compound_id": 3442071, "pref_name": "10BETA-HYDROXYWIDDROL", "inchikey": "XDZXXSCVVPIKAI-AEGPPILISA-N", "inchi": "InChI=1S/C15H26O2/c1-13(2)11-5-8-15(4,17)10-9-14(11,3)7-6-12(13)16/h5,12,16-17H,6-10H2,1-4H3/t12-,14-,15+/m0/s1", "smiles": "C[C@]1(O)CC[C@]2(C)CC[C@H](O)C(C)(C)C2=CC1"}, {"compound_id": 3430189, "pref_name": "N-(4-ETHYLPHENYL)-2-(2-(2-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "HFEWGCPBCOUQEJ-ATJXCDBQSA-N", "inchi": "InChI=1S/C20H20FN3OS/c1-3-14-8-10-15(11-9-14)22-19(25)12-16-13-26-20(24(16)2)23-18-7-5-4-6-17(18)21/h4-11,13H,3,12H2,1-2H3,(H,22,25)/b23-20-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccccc3F)\\N2C)cc1"}, {"compound_id": 3250024, "pref_name": "TRI C16 ESTERQUATS", "inchikey": "SOMAALTYQRRQKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H110NO7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-54(59)62-51-47-57(46-50-58,48-52-63-55(60)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)49-53-64-56(61)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h58H,4-53H2,1-3H3/q+1", "smiles": "OCC[N+](CCOC(CCCCCCCCCCCCCCC)=O)(CCOC(CCCCCCCCCCCCCCC)=O)CCOC(CCCCCCCCCCCCCCC)=O"}, {"compound_id": 3432432, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-5-BUTYL-N,N-DIETHYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "GCNIAMGXSPUREJ-WCGMZUJWSA-N", "inchi": "InChI=1S/C27H44N2O2/c1-6-9-16-29-18-20-21-10-11-23(25(31)28(7-2)8-3)26(21,4)15-13-22(20)27(5)14-12-19(30)17-24(27)29/h17,20-23H,6-16,18H2,1-5H3/t20-,21-,22-,23+,26-,27+/m0/s1", "smiles": "CCCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]4(C)CCC(=O)C=C14"}, {"compound_id": 3238283, "pref_name": "BATELAPINE", "inchikey": "PUHMYHQVPODHCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3", "smiles": "CN1CCN(CC1)C2=Nc3ccccc3Cc4nc(C)nn24"}, {"compound_id": 3214545, "pref_name": "DISODIUM TETRATHIOPEROXYCARBONATE", "inchikey": "HZBLLTXMVMMHRJ-UHFFFAOYSA-L", "inchi": "InChI=1/CH2S4.2Na/c2-1(3)5-4;;/h4H,(H,2,3);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].S=C([S-])S[S-]"}, {"compound_id": 3241835, "pref_name": "N-(3-HYDROXYPHENYL)BENZENESULPHONAMIDE", "inchikey": "JKQZPAGBJKFTQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3S/c14-11-6-4-5-10(9-11)13-17(15,16)12-7-2-1-3-8-12/h1-9,13-14H", "smiles": "Oc1cccc(NS(=O)(=O)c2ccccc2)c1"}, {"compound_id": 3216236, "pref_name": "2,4,6-TRIISOPROPYLBENZENESULFONYL CHLORIDE", "inchikey": "JAPYIBBSTJFDAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23ClO2S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3", "smiles": "CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)Cl"}, {"compound_id": 3231514, "pref_name": "(Z)-N,N-BIS(2-HYDROXYETHYL)DOCOS-13-ENAMIDE", "inchikey": "VVZUSTMGQZYVLJ-KTKRTIGZSA-N", "inchi": "InChI=1/C26H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)27(22-24-28)23-25-29/h9-10,28-29H,2-8,11-25H2,1H3", "smiles": "O=C(N(CCO)CCO)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3432117, "pref_name": "2-(QUINOLIN-2-YL)BENZO[D]OXAZOLE ", "inchikey": "LEYACHSFIUEDPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N2O/c1-2-6-12-11(5-1)9-10-14(17-12)16-18-13-7-3-4-8-15(13)19-16/h1-10H", "smiles": "o1c(nc2ccccc12)c3ccc4ccccc4n3"}, {"compound_id": 3238381, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-4-[[4-[(4-HYDROXYPHENYL)AZO]PHENYL]AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "AAJBUPGJXKDHSC-UHFFFAOYSA-M", "inchi": "InChI=1/C26H18N4O6S.Na/c27-24-21(37(34,35)36)13-20(22-23(24)26(33)19-4-2-1-3-18(19)25(22)32)28-14-5-7-15(8-6-14)29-30-16-9-11-17(31)12-10-16;/h1-13,28,31H,27H2,(H,34,35,36);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(N=NC5=CC=C(O)C=C5)C=C4"}, {"compound_id": 3259986, "pref_name": "UNDEC-5-EN-2-ONE", "inchikey": "GAZJVINYNDPROS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-3-4-5-6-7-8-9-10-11(2)12/h7-8H,3-6,9-10H2,1-2H3", "smiles": "O=C(C)CCC=CCCCCC"}, {"compound_id": 3256241, "pref_name": "3-MONOCHLOROPROPANE-1,2-DIOL FATTY ACID ESTERS", "inchikey": "GUHVXHWGWPBNAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H37ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19(22,23)16-17-20/h22-23H,2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)C(CCCl)(O)O"}, {"compound_id": 3250913, "pref_name": "BROMOTHYMOL BLUE", "inchikey": "NUHCTOLBWMJMLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3", "smiles": "CC(C)c1cc(c(C)c(Br)c1O)C1(OS(=O)(=O)c2ccccc12)c1cc(C(C)C)c(O)c(Br)c1C"}, {"compound_id": 3260499, "pref_name": "1-CHLORO-3,3-DIMETHYLBUTANE", "inchikey": "XGCKOSFYXBAPQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13Cl/c1-6(2,3)4-5-7/h4-5H2,1-3H3", "smiles": "CC(C)(C)CCCl"}, {"compound_id": 3436341, "pref_name": "2-(2-HYDROXYETHYL)-6-(2-HYDROXYETHYLAMINO)-5-NITRO-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "DFJSPGATPGHSRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O6/c20-6-4-17-14-9-2-1-3-10-13(9)11(8-12(14)19(24)25)16(23)18(5-7-21)15(10)22/h1-3,8,17,20-21H,4-7H2", "smiles": "OCCNc1c(cc2C(=O)N(CCO)C(=O)c3cccc1c23)[N+](=O)[O-]"}, {"compound_id": 3433722, "pref_name": "BRUCEINE F", "inchikey": "BGIPVDXBBKWRAU-PCALDACFSA-N", "inchi": "InChI=1S/C21H30O9/c1-4-20-15(25)12(23)13-18(3)9(8(2)5-10(22)14(18)24)6-11-19(13,7-29-20)21(20,28)16(26)17(27)30-11/h5,9-16,22-26,28H,4,6-7H2,1-3H3/t9-,10-,11+,12+,13+,14+,15-,16-,18-,19+,20-,21-/m0/s1", "smiles": "CC[C@]12OC[C@@]34[C@@H](C[C@H]5C(=C[C@H](O)[C@@H](O)[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](O)[C@@]24O"}, {"compound_id": 3455733, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-2-FLUOROPHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "NAPUGMQBFHMMJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl2FIN2O4/c1-22(2,12-31-3)28-21(30)19-14(5-4-6-16(19)26)20(29)27-17-8-7-13(11-15(17)25)32-10-9-18(23)24/h4-9,11H,10,12H2,1-3H3,(H,27,29)(H,28,30)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2F"}, {"compound_id": 3238392, "pref_name": "1-[4-[3-[4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL]- PROPOXY]-3-HYDROXYPHENYL]ETHANONE", "inchikey": "JRAOALKNNYGKLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25FN2O4/c1-15(27)17-3-6-21(20(28)13-17)29-12-2-9-26-10-7-16(8-11-26)23-19-5-4-18(24)14-22(19)30-25-23/h3-6,13-14,16,28H,2,7-12H2,1H3", "smiles": "CC(=O)c1ccc(c(c1)O)OCCCN1CCC(CC1)c1c2ccc(cc2on1)F"}, {"compound_id": 3259571, "pref_name": "HYDROGENATED TERPHENYL", "inchikey": "TVBYFUMVFJKKNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1,3,5,9,11-16H,2,4,6-8,10H2", "smiles": "C1CC=CC(C1)c1ccc(cc1)C1CCC=CC1"}, {"compound_id": 3223674, "pref_name": "2-AMINO-3-CYANOTHIOPHENE", "inchikey": "XVGHZFWFGXDIOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2", "smiles": "Nc1sccc1C#N"}, {"compound_id": 3248243, "pref_name": "3-CHLORO-2-(CHLOROMETHYL)-2-METHYLPROPAN-1-OL", "inchikey": "DOANJBQUOFJQHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10Cl2O/c1-5(2-6,3-7)4-8/h8H,2-4H2,1H3", "smiles": "CC(CO)(CCl)CCl"}, {"compound_id": 3204337, "pref_name": "ISO-C13 ALCOHOL, 9 EO", "inchikey": "SMBNFJSBGSGMHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O10/c1-31(2)11-9-7-5-3-4-6-8-10-13-33-15-17-35-19-21-37-23-25-39-27-29-41-30-28-40-26-24-38-22-20-36-18-16-34-14-12-32/h31-32H,3-30H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3233769, "pref_name": "4-CHLORO-2-METHYLTHIOPYRIMIDINE", "inchikey": "DFOHHQRGDOQMKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3", "smiles": "CSc1nccc(Cl)n1"}, {"compound_id": 2319969, "pref_name": "TALAMPICILLIN HYDROCHLORIDE", "inchikey": "PAZSYTCTHYSIAO-WVFSJLEKSA-N", "inchi": "InChI=1S/C24H23N3O6S.ClH/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12;/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28);1H/t15-,16-,17+,20-,23?;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21.Cl"}, {"compound_id": 3205950, "pref_name": "2,6-DI-SEC-BUTYL-ANILINE", "inchikey": "GCTRPALYLKYZIR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H23N/c1-5-10(3)12-8-7-9-13(14(12)15)11(4)6-2/h7-11H,5-6,15H2,1-4H3", "smiles": "NC=1C(=CC=CC1C(C)CC)C(C)CC"}, {"compound_id": 3440398, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(4-ETHOXYPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "VRISODPKUXTBON-MNLPGJQNSA-N", "inchi": "InChI=1S/C29H28O6/c1-4-34-24-14-9-21(10-15-24)11-18-28(30)22-12-16-25(17-13-22)35-19-23-7-5-6-8-26(23)27(20-32-2)29(31)33-3/h5-18,20H,4,19H2,1-3H3/b18-11+,27-20+", "smiles": "CCOc1ccc(\\C=C\\C(=O)c2ccc(OCc3ccccc3\\C(=C/OC)\\C(=O)OC)cc2)cc1"}, {"compound_id": 2320902, "pref_name": "OLODANRIGAN", "inchikey": "GHBCIXGRCZIPNQ-MHZLTWQESA-N", "inchi": "InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1", "smiles": "COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2"}, {"compound_id": 3458620, "pref_name": "3,5-BIS(4-(DIETHYLAMINO)BENZYLIDENE)-1-METHYLPIPERIDIN-4-ONE", "inchikey": "CSZGWTIIEDCAOM-SIHVKLMXSA-N", "inchi": "InChI=1S/C28H37N3O/c1-6-30(7-2)26-14-10-22(11-15-26)18-24-20-29(5)21-25(28(24)32)19-23-12-16-27(17-13-23)31(8-3)9-4/h10-19H,6-9,20-21H2,1-5H3/b24-18+,25-19+", "smiles": "CCN(CC)c1ccc(\\C=C\\2/CN(C)C\\C(=C/c3ccc(cc3)N(CC)CC)\\C2=O)cc1"}, {"compound_id": 3434720, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-1-(2-NITROPHENYL)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "ASXKJJSOVLKZLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN5O4S/c1-12(2)24-21(29)20(16-7-5-6-8-18(16)28(31)32)27(15-10-9-13(3)17(23)11-15)22(30)19-14(4)33-26-25-19/h5-12,20H,1-4H3,(H,24,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccccc3[N+](=O)[O-]"}, {"compound_id": 3457198, "pref_name": "(E/Z)-3-(1-METHYL-1-PROPENYL)PYRIDINE", "inchikey": "SFBZRYNUSRYNQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c1-3-8(2)9-5-4-6-10-7-9/h3-7H,1-2H3", "smiles": "C\\C=C(/C)\\c1cccnc1"}, {"compound_id": 2320133, "pref_name": "DILMAPIMOD", "inchikey": "ORVNHOYNEHYKJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)", "smiles": "Cc1cc(F)ccc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F"}, {"compound_id": 3454391, "pref_name": "N-BUTYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "KWKXDTIMLRMRJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl6N4/c1-2-3-4-16-7-18-5(8(10,11)12)17-6(19-7)9(13,14)15/h2-4H2,1H3,(H,16,17,18,19)", "smiles": "CCCCNc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 2126172, "pref_name": "CE-224535", "inchikey": "FUCKCIVGBCBZNP-MRXNPFEDSA-N", "inchi": "InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/t16-/m1/s1", "smiles": "COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O"}, {"compound_id": 3255899, "pref_name": "MORINAMIDE", "inchikey": "GVTLAVKAVSKBKK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N4O2/c15-10(9-7-11-1-2-12-9)13-8-14-3-5-16-6-4-14/h1-2,7H,3-6,8H2,(H,13,15)", "smiles": "O=C(NCN1CCOCC1)C2=NC=CN=C2"}, {"compound_id": 3434401, "pref_name": "FUMIGACLAVINE B", "inchikey": "JUXRVSRUBIFVKE-BBDZHYCFSA-N", "inchi": "InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/t9-,13-,15-,16+/m1/s1", "smiles": "C[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc([C@H]2[C@H]1O)c34"}, {"compound_id": 2128051, "pref_name": "RIFALAZIL", "inchikey": "UEFHFKKWYKVLDC-HTQYORAHSA-N", "inchi": "InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,57-60H,16-19,23H2,1-11H3,(H,53,63)/b13-12+,20-15+,26-14-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1", "smiles": 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"InChI=1S/C30H36N6O4S2/c1-5-39-27(37)19-41-29-33-31-25(35(29)23-15-11-21(3)12-16-23)9-7-8-10-26-32-34-30(42-20-28(38)40-6-2)36(26)24-17-13-22(4)14-18-24/h11-18H,5-10,19-20H2,1-4H3", "smiles": "CCOC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)OCC)n2c3ccc(C)cc3)n1c4ccc(C)cc4"}, {"compound_id": 3227419, "pref_name": "5,7,2P-TRIHYDROXYFLAVONE", "inchikey": "OFYPDAKTVZXXPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H", "smiles": "c1ccc(c(c1)c1cc(=O)c2c(cc(cc2o1)O)O)O"}, {"compound_id": 3193046, "pref_name": "(CYCLOHEXYLMETHYL)CYCLOHEXYLAMINE", "inchikey": "JMXKCMGJNZQWDD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h12-14H,1-11H2", "smiles": "N(CC1CCCCC1)C2CCCCC2"}, {"compound_id": 3236319, "pref_name": "3-(2,6,6-TRIMETHYL-1-CYCLOHEXENYL) ACRYLONITRILE.", "inchikey": "KRFUZADFDPVFRO-FNORWQNLSA-N", "inchi": "InChI=1S/C12H17N/c1-10-6-4-8-12(2,3)11(10)7-5-9-13/h5,7H,4,6,8H2,1-3H3/b7-5+", "smiles": "CC1=C(/C=C/C#N)C(C)(C)CCC1"}, {"compound_id": 3233740, "pref_name": "13,14-DIHYDRO-15-KETO PROSTAGLANDIN A2", "inchikey": "FMKLAIBZMCURLI-BFVRRIQPSA-N", "inchi": "InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18+/m0/s1", "smiles": "CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O"}, {"compound_id": 3433370, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL N-PHENYLCARBAMATE", "inchikey": "CYDJONIVBNDRHV-XSAKLABGSA-N", "inchi": "InChI=1S/C48H67NO12/c1-9-27(2)42-30(5)20-21-47(61-42)25-36-23-35(60-47)19-18-29(4)41(58-39-24-38(54-8)43(32(7)56-39)59-46(52)49-34-16-11-10-12-17-34)28(3)14-13-15-33-26-55-44-40(50)31(6)22-37(45(51)57-36)48(33,44)53/h10-18,22,27-28,30,32,35-44,50,53H,9,19-21,23-26H2,1-8H3,(H,49,52)/b14-13+,29-18+,33-15+/t27?,28-,30-,32-,35+,36-,37-,38-,39-,40+,41-,42+,43-,44+,47+,48+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)Nc5ccccc5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3428304, "pref_name": "2-(1-PHENYL-ETHYL)-NAPHTHALEN-1-OL ", "inchikey": "FCCNKTOSNRDETA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O/c1-13(14-7-3-2-4-8-14)16-12-11-15-9-5-6-10-17(15)18(16)19/h2-13,19H,1H3", "smiles": "CC(c1ccccc1)c2ccc3ccccc3c2O"}, {"compound_id": 3212564, "pref_name": "BENZENECARBOTHIOIC ACID, 4-PENTYL-, S-(4-CYANOPHENYL) ESTER", "inchikey": "BBGRZAVBXDNDOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NOS/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h6-13H,2-5H2,1H3", "smiles": "CCCCCc1ccc(cc1)C(=O)Sc1ccc(cc1)C#N"}, {"compound_id": 3442980, "pref_name": "2-(5-(3-NITROBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "DEZJLIXJXQEJDP-WEVVVXLNSA-N", "inchi": "InChI=1S/C12H8N2O6S/c15-10(16)6-13-11(17)9(21-12(13)18)5-7-2-1-3-8(4-7)14(19)20/h1-5H,6H2,(H,15,16)/b9-5+", "smiles": "OC(=O)CN1C(=O)S\\C(=C\\c2cccc(c2)[N+](=O)[O-])\\C1=O"}, {"compound_id": 3210109, "pref_name": "DIMETHYL VINYLPHOSPHONATE", "inchikey": "CQCXMYUCNSJSKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9O3P/c1-4-8(5,6-2)7-3/h4H,1H2,2-3H3", "smiles": "COP(=O)(OC)C=C"}, {"compound_id": 3200766, "pref_name": "PUROMYCIN AMINONUCLEOSIDE", "inchikey": "RYSMHWILUNYBFW-GRIPGOBMSA-N", "inchi": "InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12+/m1/s1", "smiles": "CN(C)c1ncnc2c1ncn2C1OC(CO)C(N)C1O"}, {"compound_id": 3201936, "pref_name": "DISULFIDE, BIS(3,4-DIMETHYLPHENYL)", "inchikey": "VZHQKOOUOJXBDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-5-7-15(9-13(11)3)17-18-16-8-6-12(2)14(4)10-16/h5-10H,1-4H3", "smiles": "Cc1c(C)cc(SSc2cc(C)c(C)cc2)cc1"}, {"compound_id": 3207484, "pref_name": "BETA-ASARONE", "inchikey": "RKFAZBXYICVSKP-WAYWQWQTSA-N", "inchi": "InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-", "smiles": "CC=CC1=CC(=C(C=C1OC)OC)OC"}, {"compound_id": 3204109, "pref_name": "PHENOL, BIS(1,1-DIMETHYLETHYL)-4-METHYL-", "inchikey": "QWQNFXDYOCUEER-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-10-8-9-11(16)13(15(5,6)7)12(10)14(2,3)4/h8-9,16H,1-7H3", "smiles": "CC1=CC=C(O)C(=C1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3430825, "pref_name": "CLADOBOTRIN", "inchikey": "PVWHKVRSMRDQFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O4/c1-7-10(13-2)8(6-15-11(7)12)9-4-3-5-14-9/h3-6H,1-2H3", "smiles": "COC1=C(C)C(=O)OC=C1c2occc2"}, {"compound_id": 3208272, "pref_name": "P-(3-HYDRAZINO-3-OXOPROPOXY)BENZOHYDRAZIDE", "inchikey": "JLZMCVVHWMNZOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O3/c11-13-9(15)5-6-17-8-3-1-7(2-4-8)10(16)14-12/h1-4H,5-6,11-12H2,(H,13,15)(H,14,16)", "smiles": "NNC(=O)CCOc1ccc(cc1)C(=O)NN"}, {"compound_id": 3457991, "pref_name": "3-(FURAN-2-YL)-1-(2'-HYDROXY-4',6'-DIISOPRENYLOXY)PHENYL)PROP-2-EN-1-ONE", "inchikey": "GPLJMPCDJKJCMG-BQYQJAHWSA-N", "inchi": "InChI=1S/C22H24O5/c1-15(2)9-11-26-21-13-18(27-14-16(3)4)12-20(24)22(21)19(23)8-7-17-6-5-10-25-17/h5-10,12-14,24H,11H2,1-4H3/b8-7+", "smiles": "CC(=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)\\C=C\\c2occc2)C"}, {"compound_id": 3451518, "pref_name": "4-(4-NITROPHENYL)-1-(4-NITROPHENYL)-1H-PYRAZOLE", "inchikey": "BKGZFZNEZNSXNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N4O4/c20-18(21)14-3-1-11(2-4-14)12-9-16-17(10-12)13-5-7-15(8-6-13)19(22)23/h1-10H", "smiles": "[O-][N+](=O)c1ccc(cc1)c2cnn(c2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3447421, "pref_name": "(E/Z)-SOXAZOL-3-YL(2-((2-METHOXYPHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "DPEIXYQGXSFZJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O4/c1-22-17-9-5-6-10-18(17)24-13-14-7-3-4-8-15(14)19(21-23-2)16-11-12-25-20-16/h3-12H,13H2,1-2H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccccc3OC"}, {"compound_id": 3212846, "pref_name": "6-METHYL-8-IODO-1,3-DICHLORDIBENZOFURAN", "inchikey": "OBPNDBUBANGTHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2IO/c1-6-2-8(16)5-9-12-10(15)3-7(14)4-11(12)17-13(6)9/h2-5H,1H3", "smiles": "CC1=C2OC3=CC(Cl)=CC(Cl)=C3C2=CC(I)=C1"}, {"compound_id": 3231237, "pref_name": "ALLYL CINNAMATE", "inchikey": "KCMITHMNVLRGJU-CMDGGOBGSA-N", "inchi": "InChI=1S/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2/b9-8+", "smiles": "C=CCOC(=O)C=Cc1ccccc1"}, {"compound_id": 3447657, "pref_name": "AJUGAREPTONE", "inchikey": "FBRDVUZJHINCDE-OKVAHJLYSA-N", "inchi": "InChI=1S/C29H40O11/c1-7-15(2)26(35)40-21(19-9-24(34)36-12-19)11-27(6)16(3)8-23(39-18(5)31)28(13-37-17(4)30)25(27)20(32)10-22(33)29(28)14-38-29/h9,15-16,21-23,25,33H,7-8,10-14H2,1-6H3/t15-,16+,21-,22-,23-,25+,27-,28+,29+/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@@H]1C(=O)C[C@H](O)[C@]23CO3)C4=CC(=O)OC4"}, {"compound_id": 3241315, "pref_name": "1,2-DIBROMO-1,1,2,3,3-PENTAFLUORO-3-(TRIFLUOROMETHOXY)PROPANE", "inchikey": "XBBIHHOYLHDMRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Br2F8O/c5-1(7,2(6,8)9)3(10,11)15-4(12,13)14", "smiles": "FC(F)(F)OC(F)(F)C(F)(Br)C(F)(F)Br"}, {"compound_id": 3202066, "pref_name": "2-(DECYLSULPHINYL)ETHANOL", "inchikey": "FRMANNAMIQYSEN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O2S/c1-2-3-4-5-6-7-8-9-11-15(14)12-10-13/h13H,2-12H2,1H3", "smiles": "O=S(CCO)CCCCCCCCCC"}, {"compound_id": 3242824, "pref_name": "ERLOTINIB M18", "inchikey": "PKUSDEYOSFKCTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N3O3/c1-3-13-5-4-6-14(9-13)22-19-15-10-17(23)18(25-8-7-24-2)11-16(15)20-12-21-19/h1,4-6,9-12,23H,7-8H2,2H3,(H,20,21,22)", "smiles": "C#Cc1cccc(c1)Nc1c2cc(c(cc2ncn1)OCCOC)O"}, {"compound_id": 3205825, "pref_name": "N-[2-[(3-CHLORO-4-CYANOPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]-2-HYDROXYACETAMIDE", "inchikey": "BQDOGQCKDKUTMD-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20ClN5O2/c1-3-25(4-2)15-7-8-17(18(10-15)22-19(27)12-26)24-23-14-6-5-13(11-21)16(20)9-14/h5-10,26H,3-4,12H2,1-2H3,(H,22,27)", "smiles": "N#CC1=CC=C(N=NC2=CC=C(C=C2NC(=O)CO)N(CC)CC)C=C1Cl"}, {"compound_id": 3228190, "pref_name": "1,4:3,6-DIANHYDRO-D-GLUCITOL 2-CARBAMATE 5-NITRATE", "inchikey": "MTFLVFOGHZHNPU-SLPGGIOYSA-N", "inchi": "InChI=1S/C7H10N2O7/c8-7(10)15-3-1-13-6-4(16-9(11)12)2-14-5(3)6/h3-6H,1-2H2,(H2,8,10)/t3-,4-,5-,6-/m1/s1", "smiles": "NC(=O)OC1COC2C(COC12)O[N+](=O)[O-]"}, {"compound_id": 3226329, "pref_name": "METHYL 2-BROMO-2-BUTENOATE", "inchikey": "DMKWWKUPZZAUQL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7BrO2/c1-3-4(6)5(7)8-2/h3H,1-2H3", "smiles": "O=C(OC)C(Br)=CC"}, {"compound_id": 3215705, "pref_name": "1,2,3,4-TETRAHYDRO-2-METHYLNAPHTHALEN-1-ONE", "inchikey": "GANIBVZSZGNMNB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-5,8H,6-7H2,1H3", "smiles": "O=C1C=2C=CC=CC2CCC1C"}, {"compound_id": 3240488, "pref_name": "9,12-OCTADECADIENOIC ACID, METHYL ESTER (METHYL LINOLEATE)", "inchikey": "WTTJVINHCBCLGX-ZDVGBALWSA-N", "smiles": "CCCCC/C=C/C/C=C/CCCCCCCC(OC)=O"}, {"compound_id": 3256035, "pref_name": "ETHYLENE GLYCOL BIS(BENZENESULFONATE)", "inchikey": "LLHMWTOYUSTYGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O6S2/c15-21(16,13-7-3-1-4-8-13)19-11-12-20-22(17,18)14-9-5-2-6-10-14/h1-10H,11-12H2", "smiles": "O=[S](=O)(OCCO[S](=O)(=O)c1ccccc1)c2ccccc2"}, {"compound_id": 3224145, "pref_name": "DIETHOFENCARB", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)", "smiles": "CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC"}, {"compound_id": 3195161, "pref_name": "N-NITROSODIBUTYLAMINE", "inchikey": "YGJHZCLPZAZIHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3", "smiles": "O=NN(CCCC)CCCC"}, {"compound_id": 3435444, "pref_name": "N-(4-BROMO-2-(2-(2,4-DICHLOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)PIVALAMIDE", "inchikey": "CCLDOERDRSDQME-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22BrCl2N3O2/c1-11-7-13(21)8-15(17(11)25-19(28)20(2,3)4)18(27)26-24-10-12-5-6-14(22)9-16(12)23/h5-9,24H,10H2,1-4H3,(H,25,28)(H,26,27)", "smiles": "Cc1cc(Br)cc(C(=O)NNCc2ccc(Cl)cc2Cl)c1NC(=O)C(C)(C)C"}, {"compound_id": 3428695, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-10-FLUORO-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "UTRDZYGJHPDYQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FN2O2/c1-22(2)8-9-23-19(24)15-5-3-4-13-10-12-6-7-14(21)11-16(12)18(17(13)15)20(23)25/h3-7,10-11H,8-9H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4ccc(F)cc4c(C1=O)c23"}, {"compound_id": 3442820, "pref_name": "4-ACETYL-2-(3'-METHYL)PHENYL-5-METHYL-1-VINYL-2,3-DIHYDRO-1H-1,2,3-TRIAZOLE", "inchikey": "QAAIYMPLIZBHBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O/c1-5-16-11(3)14(12(4)18)15-17(16)13-8-6-7-10(2)9-13/h5-9,15H,1H2,2-4H3", "smiles": "CC(=O)C1=C(C)N(C=C)N(N1)c2cccc(C)c2"}, {"compound_id": 3222280, "pref_name": "ARTABSINE", "inchikey": "BXBCLQRTBGRRDB-MJVIGCOGSA-N", "inchi": "InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1", "smiles": "C[C@H]1[C@@H]2CC[C@](C)(O)C3=CCC(C)=C3[C@H]2OC1=O"}, {"compound_id": 3454597, "pref_name": "N-(4-CHLOROPHENYL)-3-PHENYL-1,2,4-THIADIAZOL-5-AMINE", "inchikey": "OAEAWAAFMXHJBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClN3S/c15-11-6-8-12(9-7-11)16-14-17-13(18-19-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)", "smiles": "Clc1ccc(Nc2nc(ns2)c3ccccc3)cc1"}, {"compound_id": 3248586, "pref_name": "PREDNIENIC ACID", "inchikey": "MCKJPJYRCPANCC-XLXYOEISSA-N", "inchi": "InChI=1S/C20H26O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h5,7,9,13-16,22,25H,3-4,6,8,10H2,1-2H3,(H,23,24)/t13-,14+,15+,16+,18-,19-,20-/m1/s1", "smiles": "CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)O"}, {"compound_id": 3216035, "pref_name": "HEXADECANOIC ACID, 2-HYDROXYETHYL ESTER", "inchikey": "BXCRLBBIZJSWNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h19H,2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCO"}, {"compound_id": 2323999, "pref_name": "DICHLOROACETIC ACID", "inchikey": "JXTHNDFMNIQAHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)", "smiles": "O=C(O)C(Cl)Cl"}, {"compound_id": 3207413, "pref_name": "1,3,2-DIOXAPHOSPHORINANE, 2-[2,4-BIS(1,1-DIMETHYLETHYL)PHENOXY]-5-BUTYL-5-ETHYL-", "inchikey": "QVMYIRZGAVKTMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H39O3P/c1-9-11-14-23(10-2)16-24-27(25-17-23)26-20-13-12-18(21(3,4)5)15-19(20)22(6,7)8/h12-13,15H,9-11,14,16-17H2,1-8H3", "smiles": "CCCCC1(CC)COP(OC2=CC=C(C=C2C(C)(C)C)C(C)(C)C)OC1"}, {"compound_id": 2322007, "pref_name": "EDROPHONIUM", "inchikey": "VWLHWLSRQJQWRG-UHFFFAOYSA-O", "inchi": "InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1", "smiles": "CC[N+](C)(C)c1cccc(O)c1"}, {"compound_id": 3250679, "pref_name": "PIPERONYL ACETATE", "inchikey": "PFWYHTORQZAGCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3", "smiles": "CC(=O)OCc1ccc2OCOc2c1"}, {"compound_id": 3459353, "pref_name": "2-(THIOPHEN-2-YL)-5-NITRO-1H-BENZIMIDAZOLE", "inchikey": "HMNHLRCFIFTELE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7N3O2S/c15-14(16)7-3-4-8-9(6-7)13-11(12-8)10-2-1-5-17-10/h1-6H,(H,12,13)", "smiles": "[O-][N+](=O)c1ccc2[nH]c(nc2c1)c3cccs3"}, {"compound_id": 3246296, "pref_name": "4-(4-PROPYLCYCLOHEXYL)PHENYL 4-BUTYLCYCLOHEXANECARBOXYLATE", "inchikey": "NDGYDNIXYKYKAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H40O2/c1-3-5-7-21-10-14-24(15-11-21)26(27)28-25-18-16-23(17-19-25)22-12-8-20(6-4-2)9-13-22/h16-22,24H,3-15H2,1-2H3/t20-,21-,22+,24-", "smiles": "CCCCC1CCC(CC1)C(=O)Oc1ccc(cc1)C1CCC(CCC)CC1"}, {"compound_id": 3199618, "pref_name": "TRIS(METHYLPHENYL) PHOSPHITE", "inchikey": "BKHZQJRTFNFCTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21O3P/c1-16-10-4-7-13-19(16)22-25(23-20-14-8-5-11-17(20)2)24-21-15-9-6-12-18(21)3/h4-15H,1-3H3", "smiles": "Cc1ccccc1OP(Oc1ccccc1C)Oc1ccccc1C"}, {"compound_id": 3455728, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "UDXARTRRVPCOQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22Cl2F3IN2O5S/c1-22(2,12-37(3,34)35)31-21(33)19-14(5-4-6-16(19)29)20(32)30-13-7-8-17(36-10-9-18(24)25)15(11-13)23(26,27)28/h4-9,11H,10,12H2,1-3H3,(H,30,32)(H,31,33)", "smiles": "CC(C)(CS(=O)(=O)C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)c(c2)C(F)(F)F"}, {"compound_id": 3449035, "pref_name": "1-BENZYL-3-(HYDROXY(7-METHOXY-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)METHYL)PIPERIDIN-2-ONE", "inchikey": "CWBXTSZZIXFNRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO5/c1-26-18-13-20-19(27-10-11-28-20)12-17(18)21(24)16-8-5-9-23(22(16)25)14-15-6-3-2-4-7-15/h2-4,6-7,12-13,16,21,24H,5,8-11,14H2,1H3", "smiles": "COc1cc2OCCOc2cc1C(O)C3CCCN(Cc4ccccc4)C3=O"}, {"compound_id": 3235350, "pref_name": "CRESOLSULFONIC ACID", "inchikey": "YCOXCINCKKAZMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O4S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4,8H,1H3,(H,9,10,11)", "smiles": "Cc1cc(ccc1O)S(O)(=O)=O"}, {"compound_id": 3202236, "pref_name": "LESPENEFRIL", "inchikey": "PUPKKEQDLNREIM-QNSQPKOQSA-N", "inchi": "InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1", "smiles": "CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O"}, {"compound_id": 3433818, "pref_name": "3-(BENZYLTHIO)-8-(3-FLUOROPHENYL)-1-PHENYL-1H-PYRAZOLO[3,4-D][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-4(8H)-ONE", "inchikey": "JQODTPXWYLTSDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17FN6OS/c26-18-10-7-13-20(14-18)30-16-27-32-24(33)21-22(28-25(30)32)31(19-11-5-2-6-12-19)29-23(21)34-15-17-8-3-1-4-9-17/h1-14,16H,15H2", "smiles": "Fc1cccc(c1)N2C=NN3C(=O)c4c(SCc5ccccc5)nn(c6ccccc6)c4N=C23"}, {"compound_id": 3460479, "pref_name": "9-(CYCLOHEXYLMETHYL)-6-(1-METHYL-1H-TETRAZOL-5-YLTHIO)-9H-PURINE", "inchikey": "BURFOHKKVLQAEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N8S/c1-21-14(18-19-20-21)23-13-11-12(15-8-16-13)22(9-17-11)7-10-5-3-2-4-6-10/h8-10H,2-7H2,1H3", "smiles": "Cn1nnnc1Sc2ncnc3c2ncn3CC4CCCCC4"}, {"compound_id": 3240364, "pref_name": "2-(3-TERT-BUTYL-4-HYDROXYPHENOXY)-N-[4-CHLORO-3-[[4,5-DIHYDRO-4-(1-NAPHTHYLAZO)-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]MYRISTAMIDE", "inchikey": "RHQHOPSBCPLMEI-UHFFFAOYSA-N", "inchi": "InChI=1/C49H54Cl4N6O4/c1-5-6-7-8-9-10-11-12-13-14-22-43(63-34-24-26-42(60)36(30-34)49(2,3)4)47(61)54-33-23-25-37(51)41(29-33)55-46-44(57-56-40-21-17-19-31-18-15-16-20-35(31)40)48(62)59(58-46)45-38(52)27-32(50)28-39(45)53/h15-21,23-30,43-44,60H,5-14,22H2,1-4H3,(H,54,61)(H,55,58)", "smiles": "O=C(NC1=CC=C(Cl)C(=C1)NC2=NN(C(=O)C2N=NC3=CC=CC=4C=CC=CC34)C=5C(Cl)=CC(Cl)=CC5Cl)C(OC6=CC=C(O)C(=C6)C(C)(C)C)CCCCCCCCCCCC"}, {"compound_id": 3224697, "pref_name": "IMAZALIL", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2", "smiles": "ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C"}, {"compound_id": 3241409, "pref_name": "3-SULFINOBENZOIC ACID", "inchikey": "UZEGQEQFRRYLRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)", "smiles": "OC(=O)c1cc(ccc1)S(=O)O"}, {"compound_id": 3432124, "pref_name": "PHENTHOATE", "inchikey": "XAMUDJHXFNRLCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3", "smiles": "CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1"}, {"compound_id": 3251545, "pref_name": "N-(5,8-DICHLORO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)BENZAMIDE", "inchikey": "KOSPEFRTMNCAFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11Cl2NO3/c22-13-9-10-14(23)18-17(13)19(25)12-7-4-8-15(16(12)20(18)26)24-21(27)11-5-2-1-3-6-11/h1-10H,(H,24,27)", "smiles": "Clc1c2C(=O)c3c(c(NC(=O)c4ccccc4)ccc3)C(=O)c2c(Cl)cc1"}, {"compound_id": 3215032, "pref_name": "9,10-ANTHRACENEDIONE, 1-[(4-BUTYLPHENYL)AMINO]-4-HYDROXY-", "inchikey": "ITLXCSMSIXIRBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21NO3/c1-2-3-6-15-9-11-16(12-10-15)25-19-13-14-20(26)22-21(19)23(27)17-7-4-5-8-18(17)24(22)28/h4-5,7-14,25-26H,2-3,6H2,1H3", "smiles": "CCCCc1ccc(Nc2c3C(=O)c4ccccc4C(=O)c3c(O)cc2)cc1"}, {"compound_id": 3213972, "pref_name": "2,3-DIMETHYLPENTANE", "inchikey": "WGECXQBGLLYSFP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3", "smiles": "CCC(C)C(C)C"}, {"compound_id": 3255366, "pref_name": "2,5-DIMETHOXY-4'-NITROSTILBENE", "inchikey": "HVSBSYHEGIPGAW-ZZXKWVIFSA-N", "inchi": "InChI=1/C16H15NO4/c1-20-15-9-10-16(21-2)13(11-15)6-3-12-4-7-14(8-5-12)17(18)19/h3-11H,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(C=CC2=CC(OC)=CC=C2OC)C=C1"}, {"compound_id": 3199868, "pref_name": "5-(2-FLUOROPHENYL)-1-(PYRIDIN-3-YLSULFONYL)-1H-PYRROLE-3-CARBALDEHYDE", "inchikey": "IXCSYEVJOAWXRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11FN2O3S/c17-15-6-2-1-5-14(15)16-8-12(11-20)10-19(16)23(21,22)13-4-3-7-18-9-13/h1-11H", "smiles": "Fc1ccccc1-c1cc(C=O)cn1S(=O)(=O)c1cccnc1"}, {"compound_id": 3433994, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLICACID(2-FLUORO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "NUVKNZJEMIBHCX-UFFVCSGVSA-N", "inchi": "InChI=1S/C19H17FN4O2/c1-3-24-11-15(17(25)14-9-8-12(2)22-18(14)24)19(26)23-21-10-13-6-4-5-7-16(13)20/h4-11H,3H2,1-2H3,(H,23,26)/b21-10+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccccc2F)C(=O)c3ccc(C)nc13"}, {"compound_id": 3242277, "pref_name": "PYRAZOLE-3,5-DICARBOXYLIC ACID MONOHYDRATE", "inchikey": "YDMVPJZBYSWOOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)", "smiles": "OC(=O)C1=CC(=NN1)C(O)=O"}, {"compound_id": 3202015, "pref_name": "CYOMETRINIL", "inchikey": "PYKLUAIDKVVEOS-JLHYYAGUSA-N", "inchi": "InChI=1S/C10H7N3O/c11-6-7-14-13-10(8-12)9-4-2-1-3-5-9/h1-5H,7H2/b13-10+", "smiles": "N#CCON=C(/C#N)c1ccccc1"}, {"compound_id": 3217179, "pref_name": "4-BROMO-1-METHYL-1H-PYRAZOL-5-AMINE", "inchikey": "ODFDZOQJRPDQDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6BrN3/c1-8-4(6)3(5)2-7-8/h2H,6H2,1H3", "smiles": "CN1C(=C(C=N1)Br)N"}, {"compound_id": 3451769, "pref_name": "3-(3-(4-(-2-OXOINDOLIN-3-YLIDENEAMINO)BENZYL)PHENYLIMINO)INDOLIN-2-ONE", "inchikey": "QAPVEEVOVZGPEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H20N4O2/c34-28-26(22-8-1-3-10-24(22)32-28)30-20-14-12-18(13-15-20)16-19-6-5-7-21(17-19)31-27-23-9-2-4-11-25(23)33-29(27)35/h1-15,17H,16H2,(H,30,32,34)(H,31,33,35)", "smiles": "O=C1Nc2ccccc2/C/1=N\\c3ccc(Cc4cccc(c4)\\N=C/5\\C(=O)Nc6ccccc56)cc3"}, {"compound_id": 3249149, "pref_name": "[S-(R*,S*)]-3,4-DIMETHOXY-A1-(5,6,7,8-TETRAHYDRO-4-METHOXY-6-METHYL-1,3-DIOXOLO[4,5-G]ISOQUINOLIN-5-YL)-O-XYLENE-A,A'-DIOL", "inchikey": "BHLLOBXLOWXZDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H27NO7/c1-23-8-7-12-9-16-21(30-11-29-16)22(28-4)17(12)18(23)19(25)13-5-6-15(26-2)20(27-3)14(13)10-24/h5-6,9,18-19,24-25H,7-8,10-11H2,1-4H3", "smiles": "OCC1=C(OC)C(OC)=CC=C1C(O)C2C3=C(OC)C=4OCOC4C=C3CCN2C"}, {"compound_id": 3199451, "pref_name": "N,N-DIETHYL-M-ANISIDINE", "inchikey": "KGFAREHEJGDILZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-4-12(5-2)10-7-6-8-11(9-10)13-3/h6-9H,4-5H2,1-3H3", "smiles": "CCN(CC)c1cccc(OC)c1"}, {"compound_id": 3197921, "pref_name": "3-[4,5-DIHYDRO-4-[(2-METHOXY-4-NITROPHENYL)AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONAMIDE", "inchikey": "QLPVKUZJTMZPJA-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16N6O6S/c1-10-16(20-19-14-7-6-12(23(25)26)9-15(14)29-2)17(24)22(21-10)11-4-3-5-13(8-11)30(18,27)28/h3-9,16H,1-2H3,(H2,18,27,28)", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=C(C=C2OC)[N+](=O)[O-])C3=CC=CC(=C3)S(=O)(=O)N"}, {"compound_id": 3459122, "pref_name": "1-(5-CHLORO-2-HYDROXYPHENYL)-3-(2,4-DIHYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "ZMUKNIMFIUDCQJ-GORDUTHDSA-N", "inchi": "InChI=1S/C15H11ClO4/c16-10-3-6-14(19)12(7-10)13(18)5-2-9-1-4-11(17)8-15(9)20/h1-8,17,19-20H/b5-2+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2cc(Cl)ccc2O)c(O)c1"}, {"compound_id": 3232680, "pref_name": "[(3,7-DIMETHYL-6-OCTENYL)OXY]ACETALDEHYDE", "inchikey": "LMETVDMCIJNNKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3", "smiles": "CC(CCOCC=O)CCC=C(C)C"}, {"compound_id": 3455478, "pref_name": "N-(BENZYLOXY)-2-(5-METHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "AIYYDUFQXSKUAM-SFQUDFHCSA-N", "inchi": "InChI=1S/C14H14N4O3/c1-10-7-13(18-21-10)16-14(19)12(8-15)17-20-9-11-5-3-2-4-6-11/h2-6,10H,7,9H2,1H3,(H,16,18,19)/b17-12+", "smiles": "CC1CC(=NO1)NC(=O)\\C(=N\\OCc2ccccc2)\\C#N"}, {"compound_id": 3209372, "pref_name": "MEZEREIN", "inchikey": "DLEDLHFNQDHEOJ-UDTOXTEMSA-N", "inchi": "InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38-/m1/s1", "smiles": "C[C@@H]1[C@@H](OC(=O)C=CC=CC2=CC=CC=C2)[C@@]2(O[C@]3(O[C@@H]2[C@@H]2[C@@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)C1=CC=CC=C1)C(C)=C"}, {"compound_id": 3194390, "pref_name": "1,1,5-TRIMETHYLHEPTYL ISOBUTYRATE", "inchikey": "LPTXTWZRUPEIGT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-7-12(4)9-8-10-14(5,6)16-13(15)11(2)3/h11-12H,7-10H2,1-6H3", "smiles": "O=C(OC(C)(C)CCCC(C)CC)C(C)C"}, {"compound_id": 3196919, "pref_name": "19-BROMOAPLYSIATOXIN", "inchikey": "ROBFGVBAIQEQFW-KDZYOYLMSA-N", "inchi": "InChI=1/C32H46Br2O10/c1-16(8-9-23(40-7)21-10-20(36)11-22(33)28(21)34)29-18(3)25-14-32(43-29)30(5,6)13-17(2)31(39,44-32)15-27(38)41-24(19(4)35)12-26(37)42-25/h10-11,16-19,23-25,29,35-36,39H,8-9,12-15H2,1-7H3/t16-,17+,18-,19+,23-,24+,25?,29+,31-,32-/s2", "smiles": "[H][C@@]1(O[C@@]23CC(OC(=O)C[C@@]([H])(OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)[C@@H](C)CC[C@H](OC)C1=C(Br)C(Br)=CC(O)=C1"}, {"compound_id": 3199828, "pref_name": "ETHYL L-LEUCINATE", "inchikey": "QIGLJVBIRIXQRN-ZETCQYMHSA-N", "inchi": "InChI=1/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3", "smiles": "CCOC(=O)[C@@H](N)CC(C)C"}, {"compound_id": 3256500, "pref_name": "1,5-DIHYDRO-7,8-DIMETHYLBENZO-2,4-DITHIEPIN", "inchikey": "SMVKOIBFWKSJBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14S2/c1-8-3-10-5-12-7-13-6-11(10)4-9(8)2/h3-4H,5-7H2,1-2H3", "smiles": "Cc1c(C)cc2CSCSCc2c1"}, {"compound_id": 3437695, "pref_name": "[18F]FEBA HYDROLYTIC ACID", "inchikey": "SCSQOYXJIKREIZ-DWSYCVKZSA-N", "inchi": "InChI=1S/C11H12FNO4/c12-5-6-17-9-3-1-8(2-4-9)11(16)13-7-10(14)15/h1-4H,5-7H2,(H,13,16)(H,14,15)/i12-1", "smiles": "OC(=O)CNC(=O)c1ccc(OCC[18F])cc1"}, {"compound_id": 3197936, "pref_name": "[4-[[4-(DIETHYLAMINO)PHENYL]PHENYLMETHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]DIETHYLAMMONIUM BENZOATE", "inchikey": "RHJLUWADVWYAOP-UHFFFAOYSA-M", "inchi": "InChI=1/C27H33N2.C7H6O2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;8-7(9)6-4-2-1-3-5-6/h9-21H,5-8H2,1-4H3;1-5H,(H,8,9)/q+1;/p-1", "smiles": "CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccccc3.[O-]C(=O)c4ccccc4"}, {"compound_id": 3432953, "pref_name": "GR-79236", "inchikey": "GYWXTRVEUURNEW-TVDBPQCTSA-N", "inchi": "InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11+,12+,15+/m0/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc23"}, {"compound_id": 3460301, "pref_name": "1-(4-CHLOROPHENYL)-2-(2-METHYL-1H-IMIDAZOL-1-YL)ETHANOL", "inchikey": "LXOGVWIKEDNWAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN2O/c1-9-14-6-7-15(9)8-12(16)10-2-4-11(13)5-3-10/h2-7,12,16H,8H2,1H3", "smiles": "Cc1nccn1CC(O)c2ccc(Cl)cc2"}, {"compound_id": 3452753, "pref_name": "1-(4-BROMOPHENYL)ETHYLIDENE)-2-(5-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)ACETOHYDRAZIDE", "inchikey": "DJKKQEIXVSBBMP-JVWAILMASA-N", "inchi": "InChI=1S/C24H23BrN6OS2/c1-15(2)20-13-33-23(26-20)22-29-30-24(31(22)19-7-5-4-6-8-19)34-14-21(32)28-27-16(3)17-9-11-18(25)12-10-17/h4-13,15H,14H2,1-3H3,(H,28,32)/b27-16+", "smiles": "CC(C)c1csc(n1)c2nnc(SCC(=O)N\\N=C(/C)\\c3ccc(Br)cc3)n2c4ccccc4"}, {"compound_id": 3239241, "pref_name": "2-TETRADECYLOCTADECANOIC ACID", "inchikey": "FYYGCTQPBDNICZ-UHFFFAOYSA-N", "inchi": "InChI=1/C32H64O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-31(32(33)34)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,33,34)", "smiles": "O=C(O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC"}, {"compound_id": 3211869, "pref_name": "ETHANETHIOL", "inchikey": "DNJIEGIFACGWOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3", "smiles": "CCS"}, {"compound_id": 3215366, "pref_name": "PENTAACETYL-ALPHA-D-GLUCOPYRANOSE", "inchikey": "CROSTDAMOFQQPQ-LJIZCISZSA-N", "inchi": "InChI=1S/C16H22O11/c1-7(18)14(24)13(23)12(6-17)27-16(9(3)20,26-11(5)22)15(14,8(2)19)25-10(4)21/h12-13,17,23-24H,6H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1", "smiles": "CC(=O)O[C@]1(O[C@H](CO)[C@@H](O)[C@@](O)(C(=O)C)[C@]1(OC(=O)C)C(=O)C)C(=O)C"}, {"compound_id": 3200688, "pref_name": "METHYL 6-METHOXYNAPHTHALENE-2-ACETATE", "inchikey": "NWIMPGMAVYLECN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O3/c1-16-13-6-5-11-7-10(8-14(15)17-2)3-4-12(11)9-13/h3-7,9H,8H2,1-2H3", "smiles": "COC(=O)Cc1cc2ccc(OC)cc2cc1"}, {"compound_id": 3246086, "pref_name": "FURFURYL HEXANOATE", "inchikey": "IBIDUABZZSJJNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h5-6,8H,2-4,7,9H2,1H3", "smiles": "CCCCCC(=O)OCC1=CC=CO1"}, {"compound_id": 3437017, "pref_name": "2-(3-CHLORO-4-FLUOROPHENYLIMINO)-5-(4-CHLOROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "BNEPXUFKHHSYHK-AUWJEWJLSA-N", "inchi": "InChI=1S/C16H9Cl2FN2OS/c17-10-3-1-9(2-4-10)7-14-15(22)21-16(23-14)20-11-5-6-13(19)12(18)8-11/h1-8H,(H,20,21,22)/b14-7-", "smiles": "Fc1ccc(cc1Cl)\\N=C\\2/NC(=O)\\C(=C\\c3ccc(Cl)cc3)\\S2"}, {"compound_id": 3222330, "pref_name": "2-ANILINOETHYL P-TOLUENESULPHONATE", "inchikey": "MUAUNBYVGHLRNE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17NO3S/c1-13-7-9-15(10-8-13)20(17,18)19-12-11-16-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3", "smiles": "O=S(=O)(OCCNC=1C=CC=CC1)C2=CC=C(C=C2)C"}, {"compound_id": 3195653, "pref_name": "4,6-DIANILINO-1,3,5-TRIAZINE-2(1H)-THIONE", "inchikey": "ZHVAHDKGUHZVSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N5S/c21-15-19-13(16-11-7-3-1-4-8-11)18-14(20-15)17-12-9-5-2-6-10-12/h1-10H,(H3,16,17,18,19,20,21)", "smiles": "S=c1nc(Nc2ccccc2)[nH]c(Nc2ccccc2)n1"}, {"compound_id": 3434537, "pref_name": "(E/Z)-2-(CYCLOHEXYLCARBAMOYL)-N'-(4-HYDROXYBENZYLIDENE)-5-CHLOROBENZOHYDRAZIDE", "inchikey": "GERNLILRKDGPBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O3/c22-15-8-11-18(20(27)24-16-4-2-1-3-5-16)19(12-15)21(28)25-23-13-14-6-9-17(26)10-7-14/h6-13,16,26H,1-5H2,(H,24,27)(H,25,28)", "smiles": "Oc1ccc(\\C=N\\NC(=O)c2cc(Cl)ccc2C(=O)NC3CCCCC3)cc1"}, {"compound_id": 3238831, "pref_name": "GONYAUTOXIN V", "inchikey": "JKKCSFJSULZNDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N7O7S/c11-6-14-5-4(3-24-8(18)16-25(21,22)23)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)", "smiles": "NC1=NC23C(N1)C(COC(=O)NS(O)(=O)=O)N=C(N)N2CCC3(O)O"}, {"compound_id": 3444848, "pref_name": "4-(4-(HEXYLOXY)PHENYL)-3-NONYL-4H-1,2,4-TRIAZOLE", "inchikey": "JUUBYAJJLSCMOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H37N3O/c1-3-5-7-9-10-11-12-14-23-25-24-20-26(23)21-15-17-22(18-16-21)27-19-13-8-6-4-2/h15-18,20H,3-14,19H2,1-2H3", "smiles": "CCCCCCCCCc1nncn1c2ccc(OCCCCCC)cc2"}, {"compound_id": 3211316, "pref_name": "[ADMADDA5]MC\u2010HILR", "inchikey": "SJPOBNMEGAYSAV-XZKVJARFSA-N", "inchi": "InChI=1S/C51H76N10O13/c1-11-27(2)25-39-48(69)60-42(50(72)73)31(6)44(65)57-37(18-15-23-54-51(52)53)47(68)56-36(20-19-28(3)24-29(4)40(74-34(9)62)26-35-16-13-12-14-17-35)30(5)43(64)58-38(49(70)71)21-22-41(63)61(10)33(8)46(67)55-32(7)45(66)59-39/h12-14,16-17,19-20,24,27,29-32,36-40,42H,8,11,15,18,21-23,25-26H2,1-7,9-10H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-19+,28-24+/t27-,29-,30-,31-,32+,36-,37-,38+,39-,40-,42+/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](C[C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O"}, {"compound_id": 3444999, "pref_name": "(E)-3,4-DIBROMO-1-(4-(3-(4-METHOXY-3-NITROPHENYL)ACRYLOYL)PHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "DQYOAHFQZYACEF-KRXBUXKQSA-N", "inchi": "InChI=1S/C20H12Br2N2O6/c1-30-16-9-3-11(10-14(16)24(28)29)2-8-15(25)12-4-6-13(7-5-12)23-19(26)17(21)18(22)20(23)27/h2-10H,1H3/b8-2+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)N3C(=O)C(=C(Br)C3=O)Br)cc1[N+](=O)[O-]"}, {"compound_id": 3442097, "pref_name": "(E)-METHYL 2-(2-(((Z)-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)(METHOXY)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "FZCYINUHWDYNQD-UOJDGNAJSA-N", "inchi": "InChI=1S/C21H18F6N2O5/c1-31-18(13-8-14(20(22,23)24)10-15(9-13)21(25,26)27)29-34-11-12-6-4-5-7-16(12)17(28-33-3)19(30)32-2/h4-10H,11H2,1-3H3/b28-17+,29-18-", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/OC)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3445870, "pref_name": "2-PHENYL-7-(THIAZOL-2-YLAMINO)QUINOLINE-4-CARBOXYLIC ACID", "inchikey": "PIWSKUIJNHOQGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13N3O2S/c23-18(24)15-11-16(12-4-2-1-3-5-12)22-17-10-13(6-7-14(15)17)21-19-20-8-9-25-19/h1-11H,(H,20,21)(H,23,24)", "smiles": "OC(=O)c1cc(nc2cc(Nc3nccs3)ccc12)c4ccccc4"}, {"compound_id": 3197218, "pref_name": "2-[(3-ETHYLTHIAZOLIDINYLIDENE)METHYL]-3-METHYL-6-NITROBENZOTHIAZOLIUM IODIDE", "inchikey": "FKHXPKFYKOQQJX-UHFFFAOYSA-M", "inchi": "InChI=1/C14H16N3O2S2.HI/c1-3-16-6-7-20-14(16)9-13-15(2)11-5-4-10(17(18)19)8-12(11)21-13;/h4-5,8-9H,3,6-7H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].O=[N+]([O-])C=1C=CC2=C(SC(C=C3SCCN3CC)=[N+]2C)C1"}, {"compound_id": 3195109, "pref_name": "(6R)-TETRAHYDROBIOPTERIN", "inchikey": "FNKQXYHWGSIFBK-RPDRRWSUSA-N", "inchi": "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1", "smiles": "C[C@@H]([C@@H]([C@H]1CNc2c(c(=O)nc([nH]2)N)N1)O)O"}, {"compound_id": 3218986, "pref_name": "1-(2-CHLOROPROPOXY)-2-(PHENYLMETHYL)BENZENE", "inchikey": "DHZSNIQVQQXCQB-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17ClO/c1-13(17)12-18-16-10-6-5-9-15(16)11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3", "smiles": "ClC(C)COC=1C=CC=CC1CC=2C=CC=CC2"}, {"compound_id": 3202122, "pref_name": "(E)-9-BROMONON-5-EN-3-YNE", "inchikey": "PDHRGQPBXCFTQB-AATRIKPKSA-N", "inchi": "InChI=1/C9H13Br/c1-2-3-4-5-6-7-8-9-10/h5-6H,2,7-9H2,1H3", "smiles": "BrCCCC=CC#CCC"}, {"compound_id": 3223343, "pref_name": "A,A,A-TRIFLUORO-3-NITRO-O-XYLENE", "inchikey": "KQUQBPVYIURTNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F3NO2/c1-5-6(8(9,10)11)3-2-4-7(5)12(13)14/h2-4H,1H3", "smiles": "O=[N+]([O-])C1=CC=CC(=C1C)C(F)(F)F"}, {"compound_id": 3437910, "pref_name": "6-CHLORO-4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-PYRIDIN-2(1H)-ONE", "inchikey": "DBUIGXKPYRLRMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl2NO2/c1-23-16-7-5-12(6-8-16)13-9-17(20)21(18(22)10-13)15-4-2-3-14(19)11-15/h2-11H,1H3", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2)Cl)c3cccc(Cl)c3"}, {"compound_id": 3194260, "pref_name": "(2-((ALLYLAMINO)CARBONYL)PHENOXY)ACETIC ACID", "inchikey": "IHBWXJXQXPFUAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO4/c1-2-7-13-12(16)9-5-3-4-6-10(9)17-8-11(14)15/h2-6H,1,7-8H2,(H,13,16)(H,14,15)", "smiles": "OC(=O)COc1c(cccc1)C(=O)NCC=C"}, {"compound_id": 3207114, "pref_name": "DISODIUM 5-NITRO-2-OXIDOBENZENESULPHONATE", "inchikey": "ZVUSRLPQGXIZPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)", "smiles": "O.O.[K+].[K+].[O-]c1cc(ccc1O[S]([O-])(=O)=O)[N+]([O-])=O"}, {"compound_id": 3218117, "pref_name": "CP-607366", "inchikey": "FQEBOQLYHASAOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12Cl2FNO/c1-18-8-9-6-10(17)2-5-14(9)19-11-3-4-12(15)13(16)7-11/h2-7,18H,8H2,1H3", "smiles": "CNCC1=C(C=CC(=C1)F)OC2=CC(=C(C=C2)Cl)Cl"}, {"compound_id": 3193650, "pref_name": "IREHINE", "inchikey": "UJGXCOFZMJCRLN-VBFLNORGSA-N", "inchi": "InChI=1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/t15-,17-,18-,19+,20-,21-,22-,23+/m0/s1", "smiles": "C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C"}, {"compound_id": 3435188, "pref_name": "CIS-1-((1,3-DIOXOLAN-4-YL)METHYL)-6-ETHYL-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-C]PYRIMIDINE", "inchikey": "SYJATOUADRWTOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N4O4/c1-2-13-6-11(16(17)18)12-14(3-4-15(12)8-13)5-10-7-19-9-20-10/h10H,2-9H2,1H3", "smiles": "CCN1CN2CCN(CC3COCO3)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3444828, "pref_name": "5-(((4-CHLOROBENZYL)(PHENETHYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "ZAOUTYYBZZLRRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24ClNO2/c1-27-23-12-9-20(15-22(23)26)17-25(14-13-18-5-3-2-4-6-18)16-19-7-10-21(24)11-8-19/h2-12,15,26H,13-14,16-17H2,1H3", "smiles": "COc1ccc(CN(CCc2ccccc2)Cc3ccc(Cl)cc3)cc1O"}, {"compound_id": 3242785, "pref_name": "2-METHYLDODECYL ACRYLATE", "inchikey": "DTXCLQMVQDIXOO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O2/c1-4-6-7-8-9-10-11-12-13-15(3)14-18-16(17)5-2/h5,15H,2,4,6-14H2,1,3H3", "smiles": "O=C(OCC(C)CCCCCCCCCC)C=C"}, {"compound_id": 3247373, "pref_name": "PROP-2-EN-1-YL HEPTANOATE", "inchikey": "SJWKGDGUQTWDRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3", "smiles": "CCCCCCC(=O)OCC=C"}, {"compound_id": 3197761, "pref_name": "TRISODIUM 3-[[4-[[[[2-METHOXY-4-[(3-SULPHONATOPHENYL)AZO]PHENYL]AMINO]CARBONYL]AMINO]-O-TOLYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "ANYFCNHZKDSDER-UHFFFAOYSA-K", "inchi": "InChI=1/C31H26N6O11S3.3Na/c1-18-13-19(9-11-26(18)37-36-22-15-25-24(30(17-22)51(45,46)47)7-4-8-29(25)50(42,43)44)32-31(38)33-27-12-10-21(16-28(27)48-2)35-34-20-5-3-6-23(14-20)49(39,40)41;;;/h3-17H,1-2H3,(H2,32,33,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C=C3C(C=CC=C3S(=O)(=O)[O-])=C(C2)S(=O)(=O)[O-])C(=C1)C)NC4=CC=C(N=NC5=CC=CC(=C5)S(=O)(=O)[O-])C=C4OC"}, {"compound_id": 3442232, "pref_name": "6-METHYL-N-PHENETHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "GXKKLODRJLLQER-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3/c1-14-12-18(16-8-5-9-17(13-16)20(21,22)23)19(26-25-14)24-11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11H2,1H3,(H,24,26)", "smiles": "Cc1cc(c(NCCc2ccccc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3441234, "pref_name": "ETHYL 5-(3-(4-NITROPHENYL)THIOUREIDO)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "CGSQJDMWKPSXMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N5O4S/c1-2-22-12(19)10-7-14-17-11(10)16-13(23)15-8-3-5-9(6-4-8)18(20)21/h3-7H,2H2,1H3,(H3,14,15,16,17,23)", "smiles": "CCOC(=O)c1cn[nH]c1NC(=S)Nc2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 2125438, "pref_name": "TETRAHYDROZOLINE HYDROCHLORIDE", "inchikey": "BJORNXNYWNIWEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;/h1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H", "smiles": "Cl.c1ccc2c(c1)CCCC2C1=NCCN1"}, {"compound_id": 3197888, "pref_name": "2-[[2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL]PROPYLAMINO]ETHANOL", "inchikey": "BXCXWQRPMVCUKU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14F3N3O5/c1-2-3-16(4-5-19)11-9(17(20)21)6-8(12(13,14)15)7-10(11)18(22)23/h6-7,19H,2-5H2,1H3", "smiles": "O=[N+]([O-])C=1C=C(C=C(C1N(CCO)CCC)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3458346, "pref_name": "4-{3-[4-(4-BROMO-BENZYL)-PIPERIZIN-1-YL]-PROPOXY}-7-METHOXY-3-PHENYL-2H-CHROMEN-2-ONE", "inchikey": "UOTAHAZHOMAUIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H31BrN2O4/c1-35-25-12-13-26-27(20-25)37-30(34)28(23-6-3-2-4-7-23)29(26)36-19-5-14-32-15-17-33(18-16-32)21-22-8-10-24(31)11-9-22/h2-4,6-13,20H,5,14-19,21H2,1H3", "smiles": "COc1ccc2C(=C(C(=O)Oc2c1)c3ccccc3)OCCCN4CCN(Cc5ccc(Br)cc5)CC4"}, {"compound_id": 3457719, "pref_name": "2,4-DIAMINO-6-(CYCLOHEXYLMETHOXY)PYRIMIDINE-5-CARBONITRILE", "inchikey": "DSTHRLBIHAARPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N5O/c13-6-9-10(14)16-12(15)17-11(9)18-7-8-4-2-1-3-5-8/h8H,1-5,7H2,(H4,14,15,16,17)", "smiles": "Nc1nc(N)c(C#N)c(OCC2CCCCC2)n1"}, {"compound_id": 3426588, "pref_name": "ROTENONE", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "inchi": "InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1", "smiles": "COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C"}, {"compound_id": 3235426, "pref_name": "NORBENZOYLECGONIN", "inchikey": "CMYJDRSCSOXYHG-WODVXLOZSA-N", "inchi": "InChI=1S/C15H17NO4/c17-14(18)13-11-7-6-10(16-11)8-12(13)20-15(19)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,17,18)/t10-,11?,12-,13+/m0/s1", "smiles": "OC(=O)[C@@H]1C2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2"}, {"compound_id": 3209894, "pref_name": "DEALKYLATED VALSARTAN", "inchikey": "ITGGVGCXYNXXQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O/c1-2-3-8-18(25)20-13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)19-21-23-24-22-19/h4-7,9-12H,2-3,8,13H2,1H3,(H,20,25)(H,21,22,23,24)", "smiles": "CCCCC(=O)NCc1ccc(cc1)-c1ccccc1-c1nn[nH]n1"}, {"compound_id": 3198243, "pref_name": "5-(TERT-BUTYL)-2,3,4,5,6,7-HEXAHYDRO-2-METHYL-1H-INDEN-1-ONE", "inchikey": "WMCWNNBGYNWSMY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-9-7-10-8-11(14(2,3)4)5-6-12(10)13(9)15/h9,11H,5-8H2,1-4H3", "smiles": "O=C1C2=C(CC1C)CC(CC2)C(C)(C)C"}, {"compound_id": 3453020, "pref_name": "3-CARBOXAMIDO-8-CHLORO-2-[2-(N,N'-DIMETHYLETHYLENEDIAMINO)]-4-OXO-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE", "inchikey": "YJRZJNWRYWWYPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClN5O2S/c1-20(2)6-5-18-13-11(12(17)22)14(23)21-9-4-3-8(16)7-10(9)24-15(21)19-13/h3-4,7,18H,5-6H2,1-2H3,(H2,17,22)", "smiles": "CN(C)CCNC1=C(C(=O)N)C(=O)N2C(=N1)Sc3cc(Cl)ccc23"}, {"compound_id": 3250249, "pref_name": "TETRASODIUM 5-(BENZOYLAMINO)-3-[[4-[[4-(BENZOYLAMINO)-2-SULPHONATOPHENYL]AZO]-2-ETHOXY-6-SULPHONATO-1-NAPHTHYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "KRYUDSCWXSQLCB-UHFFFAOYSA-J", "inchi": "InChI=1/C42H32N6O16S4.4Na/c1-2-64-34-22-32(46-45-31-16-13-26(19-35(31)67(58,59)60)43-41(50)23-9-5-3-6-10-23)30-20-27(65(52,53)54)14-15-29(30)38(34)47-48-39-36(68(61,62)63)18-25-17-28(66(55,56)57)21-33(37(25)40(39)49)44-42(51)24-11-7-4-8-12-24;;;;/h3-22,49H,2H2,1H3,(H,43,50)(H,44,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C=C(OCC)C(N=NC=3C(O)=C4C(C=C(C=C4NC(=O)C=5C=CC=CC5)S(=O)(=O)[O-])=CC3S(=O)(=O)[O-])=C6C=CC(=CC26)S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-])C=7C=CC=CC7"}, {"compound_id": 3454941, "pref_name": "(E)-2-(2-((2-CHLORO-4,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "METAXNZXADZSIW-RELWKKBWSA-N", "inchi": "InChI=1S/C19H21ClN2O3/c1-12-9-16(20)17(10-13(12)2)25-11-14-7-5-6-8-15(14)18(22-24-4)19(23)21-3/h5-10H,11H2,1-4H3,(H,21,23)/b22-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(C)c(C)cc2Cl"}, {"compound_id": 3224665, "pref_name": "9H-THIOXANTHENE-3,6-DIAMINE, 10,10-DIOXIDE", "inchikey": "UPVRZVIJGVFROW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O2S/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)18(16,17)12(8)6-10/h1-4,6-7H,5,14-15H2", "smiles": "Nc1cc2c(Cc3ccc(N)cc3S2(=O)=O)cc1"}, {"compound_id": 3253824, "pref_name": "8-METHYLBENZO(A)PYRENE", "inchikey": "DYXXRXZXTKRLFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14/c1-13-5-9-18-17(11-13)12-16-7-6-14-3-2-4-15-8-10-19(18)21(16)20(14)15/h2-12H,1H3", "smiles": "Cc1ccc2c(c1)cc3ccc4cccc5ccc2c3c45"}, {"compound_id": 3234866, "pref_name": "BENZENESULFONIC ACID, 3-[[4-[[4-[(2-CYANOETHYL)ETHYLAMINO]-2-METHYLPHENYL]AZO]-1-NAPHTHALENYL]AZO]-", "inchikey": "UFXBCNONMFYXGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N6O3S/c1-3-34(17-7-16-29)22-12-13-26(20(2)18-22)31-33-28-15-14-27(24-10-4-5-11-25(24)28)32-30-21-8-6-9-23(19-21)38(35,36)37/h4-6,8-15,18-19H,3,7,17H2,1-2H3,(H,35,36,37)/b32-30+,33-31-", "smiles": "CCN(CCC#N)c1ccc(N=Nc2c3ccccc3c(cc2)N=Nc2cccc(c2)S(=O)(=O)O)c(C)c1"}, {"compound_id": 3237199, "pref_name": "(17BETA)-3-OXOANDROSTA-1,4-DIEN-17-YL 3-CYCLOPENTYLPROPANOATE", "inchikey": "QPMSXPMLTYTHGM-ZLQWOROUSA-N", "inchi": "InChI=1S/C27H38O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h13,15,17-18,21-24H,3-12,14,16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1", "smiles": "CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=CC(=O)C=CC35C"}, {"compound_id": 3248313, "pref_name": "2,3,5-TRIMETHYLHEXANE", "inchikey": "ODGLTLJZCVNPBU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20/c1-7(2)6-9(5)8(3)4/h7-9H,6H2,1-5H3", "smiles": "CC(C)CC(C)C(C)C"}, {"compound_id": 3249972, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[1-(3-HYDROXY-4-METHOXYPHENYL)-3-OXODECAN-5-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "OBSNJYZNKOGIKD-DTSFXDEQSA-N", "inchi": "InChI=1S/C23H34O10/c1-3-4-5-6-15(32-23-20(28)18(26)19(27)21(33-23)22(29)30)12-14(24)9-7-13-8-10-17(31-2)16(25)11-13/h8,10-11,15,18-21,23,25-28H,3-7,9,12H2,1-2H3,(H,29,30)/t15?,18-,19-,20+,21-,23?/m0/s1", "smiles": "CCCCCC(CC(=O)CCc1ccc(c(c1)O)OC)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3229288, "pref_name": "1,4-DIAMINOPIPERAZINE HYDRATE", "inchikey": "JFDBLSXGOXDQLT-UHFFFAOYSA-N", "inchi": "InChI=1/C4H12N4.H2O/c5-7-1-2-8(6)4-3-7;/h1-6H2;1H2", "smiles": "O.NN1CCN(N)CC1"}, {"compound_id": 3435288, "pref_name": "ETHYL 2-((5-(PYRIDIN-4-YL)-1H-1,2,4-TRIAZOL-3-YL)DISULFANYL)BENZOATE", "inchikey": "RPPWSCUODOMHOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O2S2/c1-2-22-15(21)12-5-3-4-6-13(12)23-24-16-18-14(19-20-16)11-7-9-17-10-8-11/h3-10H,2H2,1H3,(H,18,19,20)", "smiles": "CCOC(=O)c1ccccc1SSc2n[nH]c(n2)c3ccncc3"}, {"compound_id": 3429808, "pref_name": "N-BENZYL-4-METHYLANILINE", "inchikey": "KEVOWRWHMCBERP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3", "smiles": "Cc1ccc(NCc2ccccc2)cc1"}, {"compound_id": 3238690, "pref_name": "4-HYDROXY-5-(3',5'-DIHYDROXYPHENYL)-VALERIC ACID-O-METHYL-O-GLUCURONIDE", "inchikey": "NLJOFAILECLFIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O12/c19-9(3-8-4-10(20)6-11(21)5-8)1-2-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h4-6,9,13-21,23-27H,1-3,7H2", "smiles": "C(CC(=O)OCOC1C(C(C(C(C(O)O)O1)O)O)O)C(Cc1cc(cc(c1)O)O)O"}, {"compound_id": 3439505, "pref_name": "6-CHLORO-3-(4-FLUOROBENZYL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "AKFORVLCZXXOQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14ClFN2O/c22-16-8-11-19-18(12-16)21(26)25(13-14-6-9-17(23)10-7-14)20(24-19)15-4-2-1-3-5-15/h1-12H,13H2", "smiles": "Fc1ccc(CN2C(=O)c3cc(Cl)ccc3N=C2c4ccccc4)cc1"}, {"compound_id": 3200967, "pref_name": "ECOMUSTINE", "inchikey": "YQYBWJPESSJLTK-UXGQUHLOSA-N", "inchi": "InChI=1S/C10H18ClN3O6/c1-19-8-4-6(9(16)7(5-15)20-8)12-10(17)14(13-18)3-2-11/h6-9,15-16H,2-5H2,1H3,(H,12,17)/t6?,7-,8+,9+/m1/s1", "smiles": "CO[C@@H]1CC(NC(=O)N(CCCl)N=O)[C@H](O)[C@@H](CO)O1"}, {"compound_id": 2318775, "pref_name": "NITREFAZOLE", "inchikey": "NMTBSNPBIGRZBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N4O4/c1-7-11-10(14(17)18)6-12(7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3", "smiles": "Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1"}, {"compound_id": 3240666, "pref_name": "MIDECAMYCIN A3", "inchikey": "POOQYAXQHUANTP-BCGBQJBESA-N", "inchi": "InChI=1S/C41H65NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-27,29,33-40,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1", "smiles": "CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)C"}, {"compound_id": 2320406, "pref_name": "VISNADINE", "inchikey": "GVBNSPFBYXGREE-CXWAGAITSA-N", "inchi": "InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1", "smiles": "CC[C@@H](C)C(=O)O[C@@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C"}, {"compound_id": 3218228, "pref_name": "PROPANENITRILE, 3-[[2-(ACETYLOXY)ETHYL][4-[(2-CHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]AMINO]-", "inchikey": "WZEDCVQFYOBERE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN5O4/c1-14-12-16(25(9-3-8-22)10-11-30-15(2)27)4-6-19(14)23-24-20-7-5-17(26(28)29)13-18(20)21/h4-7,12-13H,3,9-11H2,1-2H3/b24-23+", "smiles": "CC(=O)OCCN(CCC#N)c1cc(C)c(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3435726, "pref_name": "N-[4-(4-CHLOROPHENYL)-THIAZOL-2-YL]-N'-(4-METHYLPHENYL)-[1,3,4]THIADIAZOLE-2,5-DIAMINE", "inchikey": "FWTQOBMFFFRDGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN5S2/c1-11-2-8-14(9-3-11)20-17-23-24-18(26-17)22-16-21-15(10-25-16)12-4-6-13(19)7-5-12/h2-10H,1H3,(H,20,23)(H,21,22,24)", "smiles": "Cc1ccc(Nc2nnc(Nc3nc(cs3)c4ccc(Cl)cc4)s2)cc1"}, {"compound_id": 3218911, "pref_name": "PSORCON", "inchikey": "WXURHACBFYSXBI-XHIJKXOTSA-N", "inchi": "InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO"}, {"compound_id": 3210064, "pref_name": "3-AMINO-2-CHLOROBENZENESULPHONIC ACID", "inchikey": "IUYPGBXHRROEGG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6ClNO3S/c7-6-4(8)2-1-3-5(6)12(9,10)11/h1-3H,8H2,(H,9,10,11)", "smiles": "O=S(=O)(O)C=1C=CC=C(N)C1Cl"}, {"compound_id": 3226007, "pref_name": "6\u00df-FLUORO-3\u00df,5A,17-TRIHYDROXY-16A-METHYLPREGNAN-20-ONE", "inchikey": "UOHQEFKIKABMNS-WSKNCWGTSA-N", "inchi": "InChI=1/C22H35FO4/c1-12-9-17-15-10-18(23)21(26)11-14(25)5-7-19(21,3)16(15)6-8-20(17,4)22(12,27)13(2)24/h12,14-18,25-27H,5-11H2,1-4H3", "smiles": "O=C(C)C1(O)C(C)CC2C3CC(F)C4(O)CC(O)CCC4(C)C3CCC21C"}, {"compound_id": 3225871, "pref_name": "3-(\u0392-D-GLUCOPYRANOSYLOXY)-3-METHYLBUTANENITRILE (EPDERMIN)", "inchikey": "GDSYPXWUHMRTHT-SPFKKGSWSA-N", "inchi": "InChI=1S/C11H19NO6/c1-11(2,3-4-12)18-10-9(16)8(15)7(14)6(5-13)17-10/h6-10,13-16H,3,5H2,1-2H3/t6-,7-,8+,9-,10+/m1/s1", "smiles": "CC(C)(CC#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3234816, "pref_name": "BIS[2-[2-[4-[(2-ETHOXYETHYL)ETHYLAMINO]-O-TOLYL]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM] TETRACHLOROZINCATE", "inchikey": "PNKCALRXYHCYSH-UHFFFAOYSA-J", "inchi": "InChI=1/2C26H35N2O.4ClH.Zn/c2*1-7-28(17-18-29-8-2)22-15-13-21(20(3)19-22)14-16-25-26(4,5)23-11-9-10-12-24(23)27(25)6;;;;;/h2*9-16,19H,7-8,17-18H2,1-6H3;4*1H;/q2*+1;;;;;+2/p-4/r2C26H35N2O.Cl4Zn/c2*1-7-28(17-18-29-8-2)22-15-13-21(20(3)19-22)14-16-25-26(4,5)23-11-9-10-12-24(23)27(25)6;1-5(2,3)4/h2*9-16,19H,7-8,17-18H2,1-6H3;/q2*+1;-2", "smiles": "Cl[Zn-2](Cl)(Cl)Cl.O(CC)CCN(C1=CC=C(C=CC2=[N+](C=3C=CC=CC3C2(C)C)C)C(=C1)C)CC.O(CC)CCN(C1=CC=C(C=CC2=[N+](C=3C=CC=CC3C2(C)C)C)C(=C1)C)CC"}, {"compound_id": 3433201, "pref_name": "O,O-DIMETHYL ALPHA-(4-METHYLPHENOXYACETOXY)BENZYLPHOSPHONATE", "inchikey": "UGMZQASYSIPYCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21O6P/c1-14-9-11-16(12-10-14)23-13-17(19)24-18(25(20,21-2)22-3)15-7-5-4-6-8-15/h4-12,18H,13H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(C)cc1)c2ccccc2"}, {"compound_id": 3431560, "pref_name": "5-((1,3-DIPHENYL-1H-PYRAZOL-4-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE ", "inchikey": "JQYPSRHCWYXONR-WJDWOHSUSA-N", "inchi": "InChI=1S/C19H13N3O2S/c23-18-16(25-19(24)20-18)11-14-12-22(15-9-5-2-6-10-15)21-17(14)13-7-3-1-4-8-13/h1-12H,(H,20,23,24)/b16-11-", "smiles": "O=C1NC(=O)\\C(=C\\c2cn(nc2c3ccccc3)c4ccccc4)\\S1"}, {"compound_id": 3253907, "pref_name": "B-HT 933", "inchikey": "ZNXAJGZPUQOEDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3O/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7/h2-6H2,1H3,(H2,10,11)", "smiles": "[Cl-].[Cl-].CCN1CCc2oc(N)nc2CC1.[H+].[H+]"}, {"compound_id": 3214345, "pref_name": "3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYLPROPYL LAURATE", "inchikey": "GHEGJIFLIHDVPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O4/c1-3-4-5-6-7-8-9-10-11-12-16(20)21-15-17(2,13-18)14-19/h18-19H,3-15H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCC(C)(CO)CO"}, {"compound_id": 3195759, "pref_name": "BENZOIC ACID, 4-OCTYL-, 4-CYANOPHENYL ESTER", "inchikey": "SWACKDWUUGZDRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO2/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)22(24)25-21-15-11-19(17-23)12-16-21/h9-16H,2-8H2,1H3", "smiles": "CCCCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N"}, {"compound_id": 3442099, "pref_name": "(E)-METHYL 2-(2-(((Z)-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)(METHYLAMINO)METHYLENEAMINOOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "MRGGQRHPXFIPQW-LDADJPATSA-N", "inchi": "InChI=1S/C22H20F6N2O4/c1-29-19(14-8-15(21(23,24)25)10-16(9-14)22(26,27)28)30-34-11-13-6-4-5-7-17(13)18(12-32-2)20(31)33-3/h4-10,12H,11H2,1-3H3,(H,29,30)/b18-12+", "smiles": "CN\\C(=N/OCc1ccccc1\\C(=C/OC)\\C(=O)OC)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3241803, "pref_name": "BISISOPROPYL 2-THIOXO-1H-BENZIMIDAZOLE-1,3(2H)-DICARBOXYLATE", "inchikey": "AZJYAGGEGMHNBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O4S/c1-9(2)20-14(18)16-11-7-5-6-8-12(11)17(13(16)22)15(19)21-10(3)4/h5-10H,1-4H3", "smiles": "CC(C)OC(=O)n1c(=S)n(C(=O)OC(C)C)c2c1cccc2"}, {"compound_id": 3238447, "pref_name": "METHYL 4-CHLOROFORMYLBUTYRATE", "inchikey": "JCAZSWWHFJVFPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9ClO3/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3", "smiles": "COC(=O)CCCC(=O)Cl"}, {"compound_id": 3454070, "pref_name": "N-(3-CHLOROPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "YFGQVUFZJFSCEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O/c1-2-13-12-7-11-9-5-3-4-8(10)6-9/h3-7H,2H2,1H3,(H,11,12)", "smiles": "CCO\\N=C\\Nc1cccc(Cl)c1"}, {"compound_id": 3248486, "pref_name": "2-(3-PHENYLPROPYL)PYRIDINE", "inchikey": "JJJPNTQYUJPWGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2", "smiles": "C(Cc1ccccc1)Cc2ccccn2"}, {"compound_id": 3254642, "pref_name": "1,3-PROPANEDIOL, 2-METHYL-2-(1-METHYLPROPYL)-", "inchikey": "MSRXHJALEMAKGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-4-7(2)8(3,5-9)6-10/h7,9-10H,4-6H2,1-3H3", "smiles": "CCC(C)C(C)(CO)CO"}, {"compound_id": 3212030, "pref_name": "4-BROMOBUTYRIC ACID", "inchikey": "GRHQDJDRGZFIPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7BrO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)", "smiles": "OC(=O)CCCBr"}, {"compound_id": 3260440, "pref_name": "(R)-2-AMINOBUTAN-1-OL", "inchikey": "JCBPETKZIGVZRE-SCSAIBSYSA-N", "inchi": "InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/t4-/m1/s1", "smiles": "CC[C@@H](N)CO"}, {"compound_id": 2125056, "pref_name": "PRILOCAINE HYDROCHLORIDE", "inchikey": "BJPJNTKRKALCPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O.ClH/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2;/h5-8,11,14H,4,9H2,1-3H3,(H,15,16);1H", "smiles": "CCCNC(C)C(=O)Nc1ccccc1C.Cl"}, {"compound_id": 3452864, "pref_name": "3-[(10-OXO-9,10-DIHYDROPHENANTHRENE-9-YLIDENE)AMINO]BENZOICACID", "inchikey": "HBIYALDQOLEBCK-QOCHGBHMSA-N", "inchi": "InChI=1S/C21H13NO3/c23-20-18-11-4-2-9-16(18)15-8-1-3-10-17(15)19(20)22-14-7-5-6-13(12-14)21(24)25/h1-12H,(H,24,25)/b22-19-", "smiles": "OC(=O)c1cccc(c1)\\N=C\\2/C(=O)c3ccccc3c4ccccc24"}, {"compound_id": 3246012, "pref_name": "CYCLOOCT-4-EN-1-OL", "inchikey": "UCPDHOTYYDHPEN-UPHRSURJSA-N", "inchi": "InChI=1/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-2,8-9H,3-7H2", "smiles": "OC1CCC=CCCC1"}, {"compound_id": 3460313, "pref_name": "2-[2-(4-PHENYLPIPERAZIN-1-YL)ETHYL]-6-(4-CHLOROPHENYL)PYRIDAZIN-3(2H)-ONE", "inchikey": "BPHJAVDYWBHSET-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN4O/c23-19-8-6-18(7-9-19)21-10-11-22(28)27(24-21)17-14-25-12-15-26(16-13-25)20-4-2-1-3-5-20/h1-11H,12-17H2", "smiles": "Clc1ccc(cc1)C2=NN(CCN3CCN(CC3)c4ccccc4)C(=O)C=C2"}, {"compound_id": 3428186, "pref_name": "N-(4-(3-BROMOPHENYLAMINO)-3-CYANO-7-METHOXYQUINOLIN-6-YL)-4-(DIMETHYLAMINO)BUT-2-YNAMIDE ", "inchikey": "XVHPHLVYCRDHSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20BrN5O2/c1-29(2)9-5-8-22(30)28-20-11-18-19(12-21(20)31-3)26-14-15(13-25)23(18)27-17-7-4-6-16(24)10-17/h4,6-7,10-12,14H,9H2,1-3H3,(H,26,27)(H,28,30)", "smiles": "COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)C#CCN(C)C"}, {"compound_id": 3196575, "pref_name": "CHLOROBENZILATE", "inchikey": "RAPBNVDSDCTNRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3", "smiles": "CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3457146, "pref_name": "4-CHLORO-N-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL)-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE", "inchikey": "QTALZEUGNUVOIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl2F6NO2S/c15-10-3-2-8(6-9(10)14(20,21)22)26(24,25)23-12-4-1-7(5-11(12)16)13(17,18)19/h1-6,23H", "smiles": "FC(F)(F)c1ccc(NS(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)c(Cl)c1"}, {"compound_id": 2124700, "pref_name": "MONOCTANOIN", "inchikey": "JFUMHQVCWWFATH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O5.C13H26O4.C11H22O4/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14;1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h17,20H,3-16H2,1-2H3;12,14-15H,2-11H2,1H3;10,12-13H,2-9H2,1H3", "smiles": "CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO"}, {"compound_id": 3451872, "pref_name": "2-(1-(4-AMINOPHENYL)ETHYLIDENE)-N-(4-BROMOPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "NMNCOJCCJPECSD-VXLYETTFSA-N", "inchi": "InChI=1S/C15H15BrN4O/c1-10(11-2-6-13(17)7-3-11)19-20-15(21)18-14-8-4-12(16)5-9-14/h2-9H,17H2,1H3,(H2,18,20,21)/b19-10+", "smiles": "C\\C(=N/NC(=O)Nc1ccc(Br)cc1)\\c2ccc(N)cc2"}, {"compound_id": 3229192, "pref_name": "ACETIC ACID, C8-10-BRANCHED ALKYL ESTERS, C9-RICH", "inchikey": "NCHJIJCRXQRDGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-5-11(6-2)9(3)7-8-13-10(4)12/h9,11H,5-8H2,1-4H3", "smiles": "CCC(CC)C(C)CCOC(C)=O"}, {"compound_id": 3250562, "pref_name": "HYDROXYANASATIL RETINOATE", "inchikey": "YDBCQZCJDPGBBE-COGSUIBOSA-N", "inchi": "InChI=1S/C29H36O4/c1-21(12-17-26-23(3)11-8-18-29(26,4)5)9-7-10-22(2)19-28(31)33-20-27(30)24-13-15-25(32-6)16-14-24/h7,9-10,12-17,19H,8,11,18,20H2,1-6H3/b10-7+,17-12+,21-9+,22-19+", "smiles": "COc1ccc(cc1)C(=O)COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C"}, {"compound_id": 2127408, "pref_name": "MK-7622", "inchikey": "JUVQLZBJFOGEEO-GOTSBHOMSA-N", "inchi": "InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1", "smiles": "Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1"}, {"compound_id": 3230112, "pref_name": "ISOFLUPREDONE", "inchikey": "WAIJIHDWAKJCBX-BULBTXNYSA-N", "inchi": "InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1", "smiles": "CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO"}, {"compound_id": 3239868, "pref_name": "3,5-BIS(TRIFLUOROMETHYL)BENZENESULPHONYL CHLORIDE", "inchikey": "BTRCVKADYDVSLI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H3ClF6O2S/c9-18(16,17)6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H", "smiles": "O=S(=O)(Cl)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3447703, "pref_name": "PROPYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-4-FLUOROBENZOATE", "inchikey": "WSTKPUFWCZJXBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClFNO4/c1-2-7-25-18(24)12-8-15(14(20)9-13(12)19)21-16(22)10-5-3-4-6-11(10)17(21)23/h8-9H,2-7H2,1H3", "smiles": "CCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl"}, {"compound_id": 3449932, "pref_name": "1-ISOPROPYL-4-(ISOPROPYLCARBAMOYL)-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "YKIVJAMYFSQXGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N3O4S/c1-7(2)12-10(15)9-6-14(8(3)4)13-11(9)18-19(5,16)17/h6-8H,1-5H3,(H,12,15)", "smiles": "CC(C)NC(=O)c1cn(nc1OS(=O)(=O)C)C(C)C"}, {"compound_id": 3442748, "pref_name": "5,7-DIPHENYL-4,4-DIMETHYL-4,5,6,7-TETRAHYDROPYRIDINO[3,4-D]-1,2,3-THIADIAZOLES", "inchikey": "XKONDGMRSRRZNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3S/c1-19(2)17(14-11-7-4-8-12-14)20-15(13-9-5-3-6-10-13)16-18(19)21-22-23-16/h3-12,15,17,20H,1-2H3", "smiles": "CC1(C)C(NC(c2ccccc2)c3snnc13)c4ccccc4"}, {"compound_id": 3432955, "pref_name": "HELIOTRINE", "inchikey": "LMFKRLGHEKVMNT-UJDVCPFMSA-N", "inchi": "InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1", "smiles": "CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12"}, {"compound_id": 3221470, "pref_name": "1,1,1,3-TETRACHLOROBUTANE", "inchikey": "VNCIRZZEHCGAQP-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6Cl4/c1-3(5)2-4(6,7)8/h3H,2H2,1H3", "smiles": "ClC(C)CC(Cl)(Cl)Cl"}, {"compound_id": 3216718, "pref_name": "2-CHLOROTRITYL CHLORIDE", "inchikey": "JFLSOKIMYBSASW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14Cl2/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H", "smiles": "Clc1ccccc1C(Cl)(c1ccccc1)c1ccccc1"}, {"compound_id": 2124869, "pref_name": "OXYPHENCYCLIMINE HYDROCHLORIDE", "inchikey": "WXAYTPABEADAAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O3.ClH/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17;/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3;1H", "smiles": "CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl"}, {"compound_id": 3430292, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-C]PYRIDIN-4-YL)PHENYL)-3-(2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL)UREA", "inchikey": "MNZGLNJCEGVMQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F4N6O/c21-14-6-3-11(20(22,23)24)7-15(14)28-19(31)27-12-4-1-10(2-5-12)13-8-26-9-16-17(13)18(25)30-29-16/h1-9H,(H3,25,29,30)(H2,27,28,31)", "smiles": "Nc1n[nH]c2cncc(c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)c12"}, {"compound_id": 3260595, "pref_name": "PENTAFLURANOL", "inchikey": "PRRSFMGODMUPJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F5O2/c1-9(10-2-4-15(23)13(18)6-10)12(8-17(20,21)22)11-3-5-16(24)14(19)7-11/h2-7,9,12,23-24H,8H2,1H3", "smiles": "CC(C(CC(F)(F)F)c1ccc(O)c(F)c1)c2ccc(O)c(F)c2"}, {"compound_id": 3245273, "pref_name": "[2-HYDROXY-3-(NAPHTHYLOXY)PROPYL]ISOPROPYLAMMONIUM", "inchikey": "BBNJVDLLHMJGCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO2/c1-13(2)10-18-11-15(19)12-20-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18-19H,10-12H2,1-2H3", "smiles": "[H+].[Cl-].CC(C)CNCC(O)COc1cccc2ccccc12"}, {"compound_id": 3433251, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-((2-PROPOXYTHIAZOL-5-YL)METHYLAMINO)ACRYLATE", "inchikey": "ZJWPZRATEMNCOR-BUHFOSPRSA-N", "inchi": "InChI=1S/C16H23N3O4S2/c1-4-6-23-16-19-11-12(25-16)10-18-14(24-3)13(9-17)15(20)22-8-7-21-5-2/h11,18H,4-8,10H2,1-3H3/b14-13+", "smiles": "CCCOc1ncc(CN\\C(=C(\\C#N)/C(=O)OCCOCC)\\SC)s1"}, {"compound_id": 3228312, "pref_name": "(E)-4-METHOXY-6-(PROPEN-1-YL)-1,3-BENZODIOXOLE", "inchikey": "DHUZAAUGHUHIDS-ONEGZZNKSA-N", "inchi": "InChI=1/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3", "smiles": "O(C=1C=C(C=CC)C=C2OCOC12)C"}, {"compound_id": 3245740, "pref_name": "2-(P-BROMOPHENOXY)ETHANOL", "inchikey": "QYIOGYCRGNHDNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2", "smiles": "OCCOc1ccc(Br)cc1"}, {"compound_id": 2125704, "pref_name": "AFABICIN", "inchikey": "HFYMDQMXVPJNTH-VQHVLOKHSA-N", "inchi": "InChI=1S/C23H24N3O7P/c1-15-18-5-3-4-6-19(18)33-20(15)13-25(2)21(27)9-7-16-11-17-8-10-22(28)26(23(17)24-12-16)14-32-34(29,30)31/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31)/b9-7+", "smiles": "Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)(O)O)oc2ccccc12"}, {"compound_id": 3258669, "pref_name": "TETRADECANENITRILE", "inchikey": "MLRCLPRHEOPXLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-13H2,1H3", "smiles": "CCCCCCCCCCCCCC#N"}, {"compound_id": 3227284, "pref_name": "(2Z)-4-(\u0392-D-GLUCOPYRANOSYLOXY)-3-METHYL-2-BUTENENITRILE (OSMARONIN)", "inchikey": "DAVUWBZDLSJMFA-GMLQCYRESA-N", "inchi": "InChI=1S/C11H17NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-11,13-16H,4-5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1", "smiles": "C/C(=C/C#N)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3206953, "pref_name": "DWA 2114", "inchikey": "AUKXFNABVHIUAC-RXMQYKEDSA-N", "inchi": "InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m1/s1", "smiles": "[Pt++].NC[C@H]1CCCN1.[O-]C(=O)C2(CCC2)C([O-])=O"}, {"compound_id": 3240294, "pref_name": "ETHYL 3-CARBOXY-5-(4-CHLOROBENZOYL)-1,4-DIMETHYL-1H-PYRROLE-2-ACETATE", "inchikey": "XIUGDICADCHKIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNO5/c1-4-25-14(21)9-13-15(18(23)24)10(2)16(20(13)3)17(22)11-5-7-12(19)8-6-11/h5-8H,4,9H2,1-3H3,(H,23,24)", "smiles": "CCOC(=O)Cc1c(C(=O)O)c(C)c(n1C)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3427914, "pref_name": "4-(3-CYANO-7-FLUORO-5H-ISOTHIOCHROMENO[4,3-C]PYRAZOL-1-YL)-BENZENESULFONAMIDE ", "inchikey": "YYALXWOCHMHYLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11FN4O2S2/c18-11-1-6-14-10(7-11)9-25-17-15(8-19)21-22(16(14)17)12-2-4-13(5-3-12)26(20,23)24/h1-7H,9H2,(H2,20,23,24)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(C#N)c3SCc4cc(F)ccc4c23"}, {"compound_id": 3123133, "pref_name": "DDP-225 FREE BASE ANHYDROUS", "inchikey": "FVIVKIGLBDRWNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17FN4S/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22/h2-5,10,19H,6-9H2,1H3", "smiles": "Cc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1"}, {"compound_id": 2128323, "pref_name": "TAGATOSE", "inchikey": "BJHIKXHVCXFQLS-PQLUHFTBSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1", "smiles": "O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO"}, {"compound_id": 3440643, "pref_name": "2-METHYL-4,5,14,15-TETRAOXATETRACYCLO[6.4.1.1^{2,7}.1^{3,6}]PENTADECAN-13-ONE", "inchikey": "LZSYCIAQNKNIQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O5/c1-12-7-5-3-2-4-6(8(7)13)9(15-12)10-14-11(12)17-16-10/h6-7,9-11H,2-5H2,1H3", "smiles": "CC12OC(C3OOC1O3)C4CCCCC2C4=O"}, {"compound_id": 3246960, "pref_name": "3P-BENZYLOXY-5,7-DIHYDROXY-3,4P-DIMETHOXYFLAVONE", "inchikey": "JPEXDMDZYIHQEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20O7/c1-28-18-9-8-15(10-19(18)30-13-14-6-4-3-5-7-14)23-24(29-2)22(27)21-17(26)11-16(25)12-20(21)31-23/h3-12,25-26H,13H2,1-2H3", "smiles": "COc1ccc(cc1OCc1ccccc1)c1c(c(=O)c2c(cc(cc2o1)O)O)OC"}, {"compound_id": 3435895, "pref_name": "RAC-3-(2,5-DIMETHYLPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-1-YLOXY)METHYL)-6-PHENYLPYRAN-2-ONE", "inchikey": "FOQWAGXEFKJLHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26O4S/c1-20-15-16-21(2)27(17-20)35-28-25(31)18-30(34-29(28)32,23-11-4-3-5-12-23)19-33-26-14-8-10-22-9-6-7-13-24(22)26/h3-17,31H,18-19H2,1-2H3", "smiles": "Cc1ccc(C)c(SC2=C(O)CC(COc3cccc4ccccc34)(OC2=O)c5ccccc5)c1"}, {"compound_id": 3225885, "pref_name": "2-AMINO-9-METHOXY-1H-XANTHENO(2,1,9-DEF)ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "GTRUASFUIDLKBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12N2O4/c1-24-9-2-6-14-13(8-9)10-3-4-11-16-12(19(23)21(20)18(11)22)5-7-15(25-14)17(10)16/h2-8H,20H2,1H3", "smiles": "COc1cc2c(oc3ccc4c(=O)n(N)c(=O)c5c4c3c2cc5)cc1"}, {"compound_id": 3215578, "pref_name": "PHENYL 2-PYRIDYL ETHER", "inchikey": "MEAAWTRWNWSLPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO/c1-2-6-10(7-3-1)13-11-8-4-5-9-12-11/h1-9H", "smiles": "O(c1ccccc1)c1ncccc1"}, {"compound_id": 3215159, "pref_name": "METHYL 2,3,3-TRIFLUOROACRYLATE", "inchikey": "LOYYAPWQNHOYQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3F3O2/c1-9-4(8)2(5)3(6)7/h1H3", "smiles": "COC(=O)C(=C(F)F)F"}, {"compound_id": 3449508, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-FLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "LDTDQMOHPGBCJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F3NO/c16-10-6-4-9(5-7-10)13-8-20-15(19-13)14-11(17)2-1-3-12(14)18/h1-7,13H,8H2", "smiles": "Fc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3239665, "pref_name": "BENZENEDIAZONIUM, 4-(DIETHYLAMINO)-2-METHYL-, TETRAFLUOROBORATE(1-)", "inchikey": "NKGQJOPVOVQZOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N3/c1-4-14(5-2)10-6-7-11(13-12)9(3)8-10/h6-8H,4-5H2,1-3H3/q+1", "smiles": "F[B-](F)(F)F.CCN(CC)c1cc(C)c(cc1)[N+]#N"}, {"compound_id": 3217161, "pref_name": "21-(\u0392-D-GLUCOPYRANOSYLOXY)PREGN-4-ENE-3,20-DIONE", "inchikey": "SMSMUZPFFJLROV-LARVYCNESA-N", "inchi": "InChI=1S/C27H40O8/c1-26-9-7-15(29)11-14(26)3-4-16-17-5-6-19(27(17,2)10-8-18(16)26)20(30)13-34-25-24(33)23(32)22(31)21(12-28)35-25/h11,16-19,21-25,28,31-33H,3-10,12-13H2,1-2H3/t16-,17-,18-,19+,21+,22+,23-,24+,25+,26-,27-/m0/s1", "smiles": "O=C1C=C4/C(C)(CC1)C5CCC3(C)C(CCC3C(=O)COC2OC(C(O)C(O)C2O)CO)C5CC4"}, {"compound_id": 3241531, "pref_name": "6-PHENYLHEXA-3,5-DIEN-2-ONE", "inchikey": "PRNUCJKOERXADE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-10H,1H3", "smiles": "O=C(C=CC=CC=1C=CC=CC1)C"}, {"compound_id": 3241618, "pref_name": "HYDROXYPHOSPHONOACETIC ACID", "inchikey": "UTCHNZLBVKHYKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5O6P/c3-1(4)2(5)9(6,7)8/h2,5H,(H,3,4)(H2,6,7,8)", "smiles": "OC(C(O)=O)[P](O)(O)=O"}, {"compound_id": 3214863, "pref_name": "1,3-DINITROBENZENE", "inchikey": "WDCYWAQPCXBPJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H", "smiles": "c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3244910, "pref_name": "AMBASILIDE", "inchikey": "DLNAKYFPFYUBDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O/c22-20-8-6-19(7-9-20)21(25)24-14-17-10-18(15-24)13-23(12-17)11-16-4-2-1-3-5-16/h1-9,17-18H,10-15,22H2", "smiles": "Nc1ccc(cc1)C(=O)N2CC3CC(CN(C3)Cc4ccccc4)C2"}, {"compound_id": 3224828, "pref_name": "5,6,7,8-TETRAHYDROISOQUINOLINE", "inchikey": "HTMGQIXFZMZZKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2", "smiles": "C1CCc2c(C1)ccnc2"}, {"compound_id": 3233702, "pref_name": "3-(3-AMINO-3-OXOPROPYL)-2-[[4-(DIETHYLAMINO)-M-TOLYL]AZO]-6-METHYLBENZOTHIAZOLIUM CHLORIDE", "inchikey": "MLRQFXBXJXTPHX-UHFFFAOYSA-N", "inchi": "InChI=1/C22H27N5OS.ClH/c1-5-26(6-2)18-10-8-17(14-16(18)4)24-25-22-27(12-11-21(23)28)19-9-7-15(3)13-20(19)29-22;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H-,23,28);1H", "smiles": "[Cl-].O=C(N)CC[N+]1=C(N=NC2=CC=C(C(=C2)C)N(CC)CC)SC=3C=C(C=CC31)C"}, {"compound_id": 3200472, "pref_name": "(R)-1-CARBOXY-3-METHYLBUTYL 5-OXO-L-PROLINATE", "inchikey": "BLRNKJDBDKWEAL-JGVFFNPUSA-N", "inchi": "InChI=1S/C11H17NO5/c1-6(2)5-8(10(14)15)17-11(16)7-3-4-9(13)12-7/h6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1", "smiles": "CC(C)CC(OC(=O)C1CCC(=O)N1)C(=O)O"}, {"compound_id": 3457838, "pref_name": "N-(4-CHLOROPHENYL)-5-(2,5-DIMETHOXYSTYRYL)-1,3,4-OXADIAZOL-2-AMINE", "inchikey": "CJHCRQWJQHNXKV-XCVCLJGOSA-N", "inchi": "InChI=1S/C18H16ClN3O3/c1-23-15-8-9-16(24-2)12(11-15)3-10-17-21-22-18(25-17)20-14-6-4-13(19)5-7-14/h3-11H,1-2H3,(H,20,22)/b10-3+", "smiles": "COc1ccc(OC)c(\\C=C\\c2oc(Nc3ccc(Cl)cc3)nn2)c1"}, {"compound_id": 3426986, "pref_name": "RAC-METHYL 2-(4-(7-CHLOROBENZO[E][1,2,4]TRIAZIN-3-YLOXY)PHENOXY)PROPANOATE", "inchikey": "MWPNUFOCQQUIBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O4/c1-10(16(22)23-2)24-12-4-6-13(7-5-12)25-17-19-14-8-3-11(18)9-15(14)20-21-17/h3-10H,1-2H3", "smiles": "COC(=O)C(C)Oc1ccc(Oc2nnc3cc(Cl)ccc3n2)cc1"}, {"compound_id": 3231831, "pref_name": "1-PENTANONE, 1-PHENYL-", "inchikey": "XKGLSKVNOSHTAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3", "smiles": "CCCCC(=O)C1=CC=CC=C1"}, {"compound_id": 3244631, "pref_name": "BENZOIC ACID, 2-ETHOXY-", "inchikey": "XDZMPRGFOOFSBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)", "smiles": "CCOc1c(cccc1)C(=O)O"}, {"compound_id": 2123751, "pref_name": "DOXACURIUM CHLORIDE", "inchikey": "APADFLLAXHIMFU-UHFFFAOYSA-L", "inchi": "InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2", "smiles": "COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-]"}, {"compound_id": 3244416, "pref_name": "ETHANE-1,2-DITHIOL", "inchikey": "VYMPLPIFKRHAAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2", "smiles": "SCCS"}, {"compound_id": 3198062, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 5-[[2,4-DIHYDROXY-5-[(2-HYDROXY-3,5-DINITROPHENYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-NITROPHENYL)AZO]-, DISODIUM SALT", "inchikey": "CHMUPHOKCJRARX-UHFFFAOYSA-L", "inchi": "InChI=1S/C28H17N9O16S2/c38-23-11-24(39)18(31-34-20-5-14(36(44)45)6-22(27(20)40)37(46)47)9-17(23)30-32-19-8-15(54(48,49)50)7-16-25(55(51,52)53)10-21(28(41)26(16)19)33-29-12-1-3-13(4-2-12)35(42)43/h1-11,38-41H,(H,48,49,50)(H,51,52,53)/b32-30+,33-29?,34-31+", "smiles": "[Na+].[Na+].Oc1cc(O)c(cc1N=Nc1c2c(O)c(cc(c2cc(c1)S(=O)(=O)[O-])S(=O)(=O)[O-])N=Nc1ccc(cc1)[N+](=O)[O-])N=Nc1c(O)c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3208525, "pref_name": "2-CHLOROACETOPHENONE", "inchikey": "IMACFCSSMIZSPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "ClCC(=O)c1ccccc1"}, {"compound_id": 3236153, "pref_name": "1-CHLORO-5-OXO-L-PROLINE", "inchikey": "VIXYGCPHYDRYKT-VKHMYHEASA-N", "inchi": "InChI=1/C5H6ClNO3/c6-7-3(5(9)10)1-2-4(7)8/h3H,1-2H2,(H,9,10)", "smiles": "O=C(O)C1N(Cl)C(=O)CC1"}, {"compound_id": 3210803, "pref_name": "2-AMINO-2-(CYCLOHEXADIEN-1,4-YL)ACETIC ACID", "inchikey": "JBJJTCGQCRGNOL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)", "smiles": "NC(C(=O)O)C1=CCC=CC1"}, {"compound_id": 3450997, "pref_name": "RAC-3-ACETYLAMINO-3-(2-FURYL)PROPANOIC ACID", "inchikey": "QAOLEQUBYVTGKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4/c1-6(11)10-7(5-9(12)13)8-3-2-4-14-8/h2-4,7H,5H2,1H3,(H,10,11)(H,12,13)", "smiles": "CC(=O)NC(CC(=O)O)c1occc1"}, {"compound_id": 3199945, "pref_name": "BUTYROHYDRAZIDE", "inchikey": "FCCCRBDJBTVFSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O/c1-2-3-4(7)6-5/h2-3,5H2,1H3,(H,6,7)", "smiles": "CCCC(=O)NN"}, {"compound_id": 3235374, "pref_name": "CARBAMOTHIOIC ACID, METHYL-, O-(1-METHYLETHYL) ESTER", "inchikey": "RTXYXJGGTDHOGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NOS/c1-4(2)7-5(8)6-3/h4H,1-3H3,(H,6,8)", "smiles": "CNC(=S)OC(C)C"}, {"compound_id": 3261928, "pref_name": "A-[1-[(2-HYDROXYETHYL)AMINO]ETHYL]BENZYL ALCOHOL HYDROCHLORIDE", "inchikey": "YGIPNGHJLVOBQO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17NO2.ClH/c1-9(12-7-8-13)11(14)10-5-3-2-4-6-10;/h2-6,9,11-14H,7-8H2,1H3;1H", "smiles": "Cl.OCCNC(C)C(O)C=1C=CC=CC1"}, {"compound_id": 2126327, "pref_name": "CORTISONE", "inchikey": "MFYSYFVPBJMHGN-ZPOLXVRWSA-N", "inchi": "InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO"}, {"compound_id": 3229291, "pref_name": "PHENOL, 2,6-DIOCTYL-", "inchikey": "MYOXWOWYELCAJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O/c1-3-5-7-9-11-13-16-20-18-15-19-21(22(20)23)17-14-12-10-8-6-4-2/h15,18-19,23H,3-14,16-17H2,1-2H3", "smiles": "CCCCCCCCc1cccc(CCCCCCCC)c1O"}, {"compound_id": 3433192, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(2,4-DIFLUOROPHENOXY)ACETATE", "inchikey": "JLKWVZVEDXWTOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15F2O6P/c1-8(21(16,17-2)18-3)20-12(15)7-19-11-5-4-9(13)6-10(11)14/h4-6,8H,7H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1ccc(F)cc1F"}, {"compound_id": 3260258, "pref_name": "ETHYL ACETAMIDOCYANOACETATE", "inchikey": "SLIRLABNGAZSHX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O3/c1-3-12-7(11)6(4-8)9-5(2)10/h6H,3H2,1-2H3,(H,9,10)", "smiles": "N#CC(NC(=O)C)C(=O)OCC"}, {"compound_id": 3203970, "pref_name": "1,1,3,3-TETRABUTYL-1,3-DICHLORODISTANNOXANE", "inchikey": "MWFOVBOCPFXQMF-UHFFFAOYSA-L", "inchi": "InChI=1/4C4H9.2ClH.O.2Sn/c4*1-3-4-2;;;;;/h4*1,3-4H2,2H3;2*1H;;;/q;;;;;;;2*+1/p-2/rC16H36Cl2OSn2/c1-5-9-13-20(17,14-10-6-2)19-21(18,15-11-7-3)16-12-8-4/h5-16H2,1-4H3", "smiles": "Cl[Sn](O[Sn](Cl)(CCCC)CCCC)(CCCC)CCCC"}, {"compound_id": 3199558, "pref_name": "BUTYL ISODECYL PHTHALATE", "inchikey": "IOVNHINTOHPELQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34O4/c1-4-5-16-25-21(23)19-14-10-11-15-20(19)22(24)26-17-12-8-6-7-9-13-18(2)3/h10-11,14-15,18H,4-9,12-13,16-17H2,1-3H3", "smiles": "CCCCOC(=O)c1c(cccc1)C(=O)OCCCCCCCC(C)C"}, {"compound_id": 3257105, "pref_name": "UNDECANEDIOIC ACID", "inchikey": "LWBHHRRTOZQPDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)", "smiles": "OC(=O)CCCCCCCCCC(O)=O"}, {"compound_id": 3232662, "pref_name": "2,3-DIHYDRO-6-METHYL-4H-1-BENZOTHIOPYRAN-4-ONE", "inchikey": "BYWVVMGBFKFYMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10OS/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-3,6H,4-5H2,1H3", "smiles": "Cc1cc2c(SCCC2=O)cc1"}, {"compound_id": 3453705, "pref_name": "(R)-6-METHOXY-N-(3-METHYLBUTAN-2-YL)-7-(2,4,6-TRIFLUOROPHENYL)PYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "LYUCDQCOHCTJIV-SNVBAGLBSA-N", "inchi": "InChI=1S/C19H19F3N4O/c1-9(2)10(3)25-16-15(14-12(21)7-11(20)8-13(14)22)19(27-4)26-18-17(16)23-5-6-24-18/h5-10H,1-4H3,(H,24,25,26)/t10-/m1/s1", "smiles": "COc1nc2nccnc2c(N[C@H](C)C(C)C)c1c3c(F)cc(F)cc3F"}, {"compound_id": 2319367, "pref_name": "SPERGUALIN", "inchikey": "NXLUTEDAEFXMQR-BJKOFHAPSA-N", "inchi": "InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1", "smiles": "O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12"}, {"compound_id": 3252473, "pref_name": "VERATVIRINE (1-HYDROXY-5,6-DIHYDRO-JERVIN)", "inchikey": "RGTMFUMMFMNSOX-HYHDOKNVSA-N", "smiles": "C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC[C@H]6C[C@H](C[C@@H]([C@@]6([C@H]5C(=O)C4=C3C)C)O)O)C)NC1"}, {"compound_id": 3261695, "pref_name": "N-BUTYL ISOCYANIDE", "inchikey": "FSBLVBBRXSCOKU-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3", "smiles": "[C-]#[N+]CCCC"}, {"compound_id": 3258128, "pref_name": "4-AMINOSULPHONYL-1-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "OTDVKOVLSPJORY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO5S/c12-18(16,17)9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13H,(H,14,15)(H2,12,16,17)", "smiles": "NS(=O)(=O)c1c2ccccc2c(O)c(c1)C(=O)O"}, {"compound_id": 3227707, "pref_name": "1,1-PROPANEDITHIOL", "inchikey": "NCNISYUOWMIOPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8S2/c1-2-3(4)5/h3-5H,2H2,1H3", "smiles": "CCC(S)S"}, {"compound_id": 3198930, "pref_name": "ETHYLENE HOMOPOLYMER, MALEIC ANHYDRIDE MONOETHYL ESTER GRAFTED", "inchikey": "QLWWSWLFRLOZTO-BJILWQEISA-N", "inchi": "InChI=1S/C6H8O4.C2H4/c1-2-10-6(9)4-3-5(7)8;1-2/h3-4H,2H2,1H3,(H,7,8);1-2H2/b4-3+;", "smiles": "C=C.CCOC(=O)C=CC(O)=O"}, {"compound_id": 3201161, "pref_name": "TOLBUTAMIDE SODIUM", "inchikey": "SAENDHGQYXVIRM-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15,16,17)/p-1", "smiles": "[Na+].CCCCNC(=O)N=[S]([O-])(=O)c1ccc(C)cc1"}, {"compound_id": 3194451, "pref_name": "TRIS(2-ETHYLHEXYL) PHOSPHITE", "inchikey": "ILLOBGFGKYTZRO-UHFFFAOYNA-N", "inchi": "InChI=1S/C24H51O3P/c1-7-13-16-22(10-4)19-25-28(26-20-23(11-5)17-14-8-2)27-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3/t22-,23-,24-/m1/s1", "smiles": "CCCCC(CC)COP(OCC(CC)CCCC)OCC(CC)CCCC"}, {"compound_id": 3232281, "pref_name": "4-PHENYLPIPERIDINE-4-CARBONITRILE HYDROCHLORIDE", "inchikey": "CQPHZBOPSZGTJM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14N2.ClH/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11;/h1-5,14H,6-9H2;1H", "smiles": "Cl.N#CC1(C=2C=CC=CC2)CCNCC1"}, {"compound_id": 3241660, "pref_name": "N,N-DIBUTYLANILINE", "inchikey": "FZPXKEPZZOEPGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3", "smiles": "CCCCN(CCCC)c1ccccc1"}, {"compound_id": 3452009, "pref_name": "(S)-4-(3-(3-HYDROXYPHENYL)-5-P-TOLYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "KKOUPHKKMPDVCY-QFIPXVFZSA-N", "inchi": "InChI=1S/C22H21N3O3S/c1-15-5-7-16(8-6-15)22-14-21(17-3-2-4-19(26)13-17)24-25(22)18-9-11-20(12-10-18)29(23,27)28/h2-13,22,26H,14H2,1H3,(H2,23,27,28)/t22-/m0/s1", "smiles": "Cc1ccc(cc1)[C@@H]2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4cccc(O)c4"}, {"compound_id": 3207758, "pref_name": "MOLYBDENUM COFACTOR", "inchikey": "QJKDVOHICKCACZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-4,9,12,23-24H,1H2,(H2,17,18,19)(H3,11,13,14,15,16)", "smiles": "C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)S)S)OP(=O)(O)O"}, {"compound_id": 3198732, "pref_name": "2-AMINO-4-NITROBENZYL ALCOHOL", "inchikey": "NFOINKSCQYECSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O3/c8-7-3-6(9(11)12)2-1-5(7)4-10/h1-3,10H,4,8H2", "smiles": "Nc1cc(ccc1CO)[N+]([O-])=O"}, {"compound_id": 3203103, "pref_name": "9H-FLUORENE, 2,7-DINITRO-", "inchikey": "IHZCVUBSTYOFSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N2O4/c16-14(17)10-1-3-12-8(6-10)5-9-7-11(15(18)19)2-4-13(9)12/h1-4,6-7H,5H2", "smiles": "[O-][N+](=O)c1cc2c(cc1)c1ccc(cc1C2)[N+](=O)[O-]"}, {"compound_id": 3443652, "pref_name": "4-CYANO-3-METHYL-1-OXO-1H, 5H-PYRIDO[1,2-A]BENZIMIDAZOLE-8-CARBOXYLIC ACID", "inchikey": "ICGYHAUPMHSFHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9N3O3/c1-7-4-12(18)17-11-5-8(14(19)20)2-3-10(11)16-13(17)9(7)6-15/h2-5,16H,1H3,(H,19,20)", "smiles": "CC1=CC(=O)N2C(=C1C#N)Nc3ccc(cc23)C(=O)O"}, {"compound_id": 3217242, "pref_name": "DISODIUM LEAD N,N-ETHYLENEBIS[N-(CARBOXYLATOMETHYL)AMINOACETATE]", "inchikey": "DSNDFKZAOUSNTQ-UHFFFAOYSA-L", "inchi": "InChI=1S/C10H16N2O8.Pb/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-2", "smiles": "[Na+].[Na+].[O-]C(=O)CN1CCN(CC([O-])=O)CC(=O)O[Pb]OC(=O)C1"}, {"compound_id": 3214314, "pref_name": "METHYLNIPHENAZINE", "inchikey": "GCIGZRAXWDUHRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O2/c1-13-16(20(2)17(23)14-8-7-11-19-12-14)18(24)22(21(13)3)15-9-5-4-6-10-15/h4-12H,1-3H3", "smiles": "CN(C(=O)c1cccnc1)c1c(C)n(C)n(c1=O)c1ccccc1"}, {"compound_id": 3440068, "pref_name": "2-(4-BROMOPHENYLAMINO)-N'-(2-HYDROXYBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "KYHASCHEWFDPOL-GIJQJNRQSA-N", "inchi": "InChI=1S/C15H14BrN3O2/c16-12-5-7-13(8-6-12)17-10-15(21)19-18-9-11-3-1-2-4-14(11)20/h1-9,17,20H,10H2,(H,19,21)/b18-9+", "smiles": "Oc1ccccc1\\C=N\\NC(=O)CNc2ccc(Br)cc2"}, {"compound_id": 3434244, "pref_name": "2-(3,4-DIMETHOXYPHENYL)-5-(METHYLSULFONYL)-1,3,4-OXADIAZOLE", "inchikey": "CGUHXYIBDZTONP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O5S/c1-16-8-5-4-7(6-9(8)17-2)10-12-13-11(18-10)19(3,14)15/h4-6H,1-3H3", "smiles": "COc1ccc(cc1OC)c2oc(nn2)S(=O)(=O)C"}, {"compound_id": 3262218, "pref_name": "3-BROMOOCTANE", "inchikey": "OELHQHILWOIUSL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17Br/c1-3-5-6-7-8(9)4-2/h8H,3-7H2,1-2H3", "smiles": "BrC(CC)CCCCC"}, {"compound_id": 3219852, "pref_name": "1,1-DIETHOXYUNDEC-2-YNE", "inchikey": "GRXUBRIOJWCPQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O2/c1-4-7-8-9-10-11-12-13-14-15(16-5-2)17-6-3/h15H,4-12H2,1-3H3", "smiles": "CCCCCCCCC#CC(OCC)OCC"}, {"compound_id": 3233112, "pref_name": "DIMETHIODAL", "inchikey": "RVIRCOIWERMNCC-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2I2O3S/c2-1(3)7(4,5)6/h1H,(H,4,5,6)", "smiles": "[Na+].[O-][S](=O)(=O)C(I)I"}, {"compound_id": 2125090, "pref_name": "PROTRIPTYLINE HYDROCHLORIDE", "inchikey": "OGQDIIKRQRZXJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;1H", "smiles": "CNCCCC1c2ccccc2C=Cc2ccccc21.Cl"}, {"compound_id": 3455202, "pref_name": "N-((3,5-DICHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENYL)(ISOPROPYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "CERJSEZPMQDHFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Cl3F5N3O3/c1-10(2)34(22(36)33-20(35)18-16(27)4-3-5-17(18)28)12-7-13(24)19(14(25)8-12)37-21-15(26)6-11(9-32-21)23(29,30)31/h3-10H,1-2H3,(H,33,35,36)", "smiles": "CC(C)N(C(=O)NC(=O)c1c(F)cccc1F)c2cc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c(Cl)c2"}, {"compound_id": 3214217, "pref_name": "[(2R)-2-[[(4S)-4-AMINO-4-CARBOXYBUTANOYL]AMINO]-3-(CARBOXYMETHYLAMINO)-3-OXOPROPYL]SULFANYL-[4-[(5-METHYL-1,2-OXAZOL-3-YL)SULFAMOYL]PHENYL]-OXOAZANIUM", "inchikey": "LKYJVYRLFKCEQX-GJZGRUSLSA-N", "inchi": "InChI=1S/C20H26N6O10S2/c1-11-8-16(24-36-11)25-38(34,35)13-4-2-12(3-5-13)26(33)37-10-15(19(30)22-9-18(28)29)23-17(27)7-6-14(21)20(31)32/h2-5,8,14-15,26H,6-7,9-10,21H2,1H3,(H,22,30)(H,23,27)(H,24,25)(H,28,29)(H,31,32)/t14-,15-/m0/s1", "smiles": "Cc1cc(no1)NS(=O)(=O)c1ccc(cc1)[N](=O)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O"}, {"compound_id": 2324121, "pref_name": "DOXYCYCLINE HYDROCHLORIDE", "inchikey": "RUYHIJHUVHIMIR-CVHRZJFOSA-N", "inchi": "InChI=1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H/t7-,10+,14+,15-,17-,22-;/m0./s1", "smiles": "C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl"}, {"compound_id": 3450856, "pref_name": "4-CHLORO-3-ISOPROPYL-1-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "TWNYGHAUCRNVKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClF3N5OS/c1-4(2)6-5(12)7(20(3)19-6)8(21)16-10-18-17-9(22-10)11(13,14)15/h4H,1-3H3,(H,16,18,21)", "smiles": "CC(C)c1nn(C)c(C(=O)Nc2nnc(s2)C(F)(F)F)c1Cl"}, {"compound_id": 3250220, "pref_name": "2-BUTEN-1-ONE, 1-(2,4,4-TRIMETHYL-2-CYCLOHEXEN-1-YL)-", "inchikey": "NELDPSDYTZADSA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-5-6-12(14)11-7-8-13(3,4)9-10(11)2/h5-6,9,11H,7-8H2,1-4H3", "smiles": "C/C1=C/C(C)(C)CCC1C(=O)C=CC"}, {"compound_id": 3260424, "pref_name": "3-GALACTOSYLLACTOSE", "inchikey": "KZZUYHVLNLDKLB-KZCWKWOXSA-N", "inchi": "InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)16(11(27)8(4-22)32-18)34-17-13(29)12(28)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10-,11-,12-,13+,14+,15+,16-,17-,18-/m0/s1", "smiles": "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)[C@H](O)[C@@H](O)C=O"}, {"compound_id": 3214554, "pref_name": "1H-IMIDAZOLECARBOXYLIC ACID", "inchikey": "KYWMCFOWDYFYLV-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4N2O2/c7-4(8)3-5-1-2-6-3/h1-2H,(H,5,6)(H,7,8)", "smiles": "O=C(O)C1=NC=CN1"}, {"compound_id": 3122943, "pref_name": "DORDAVIPRONE", "inchikey": "VLULRUCCHYVXOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3", "smiles": "Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12"}, {"compound_id": 2320796, "pref_name": "R-343", "inchikey": "MOXXQFNQDDSJHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17F3N6O4/c1-25-17(31)10-33-13-4-2-3-11(7-13)28-20-26-9-14(22)18(30-20)27-12-5-6-16-15(8-12)29-19(32)21(23,24)34-16/h2-9H,10H2,1H3,(H,25,31)(H,29,32)(H2,26,27,28,30)", "smiles": "CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1"}, {"compound_id": 3242142, "pref_name": "ISOASCORBIC ACID", "inchikey": "CIWBSHSKHKDKBQ-DUZGATOHSA-N", "inchi": "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1", "smiles": "OC[C@@H](O)[C@H]1OC(=O)C(O)=C1O"}, {"compound_id": 3219624, "pref_name": "2-CHLORO-5-FLUOROTOLUENE", "inchikey": "NIOGDCDTKPQEAT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6ClF/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3", "smiles": "FC1=CC=C(Cl)C(=C1)C"}, {"compound_id": 3261491, "pref_name": "N,N'''-1,4-BUTANEDIYLBISGUANIDINE DIHYDROCHLORIDE", "inchikey": "HGMDNMBBCKDWTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)", "smiles": "[H+].[H+].[Cl-].[Cl-].NC(N)=NCCCCN=C(N)N"}, {"compound_id": 3234829, "pref_name": "METHYL 7-(5-ACETAMIDO-2-METHOXYPHENYL)-3-OXO-2,4,10-TRIOXA-7-AZAUNDECAN-11-OATE", "inchikey": "FFJABVUGEBUVTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O8/c1-12(20)18-13-5-6-15(23-2)14(11-13)19(7-9-26-16(21)24-3)8-10-27-17(22)25-4/h5-6,11H,7-10H2,1-4H3,(H,18,20)", "smiles": "COC(=O)OCCN(CCOC(=O)OC)c1c(OC)ccc(NC(=O)C)c1"}, {"compound_id": 3233502, "pref_name": "HOMOCYSTEINE", "inchikey": "FFFHZYDWPBMWHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)", "smiles": "C(CS)C(C(=O)O)N"}, {"compound_id": 3208351, "pref_name": "2,5-DIMETHYL-P-ANISALDEHYDE", "inchikey": "KYHULTSMPDXSLR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-7-5-10(12-3)8(2)4-9(7)6-11/h4-6H,1-3H3", "smiles": "O=CC1=CC(=C(OC)C=C1C)C"}, {"compound_id": 3251544, "pref_name": "QUIZALOFOP-ETHYL", "inchikey": "WEDDIMYBTXRHEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-4-6-15(10-14)26-18-11-21-17-9-13(20)7-8-16(17)22-18/h4-12H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)Oc1cccc(c1)Oc2cnc3cc(Cl)ccc3n2"}, {"compound_id": 3246780, "pref_name": "ISOBUTYL BENZOATE", "inchikey": "KYZHGEFMXZOSJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "CC(C)COC(=O)c1ccccc1"}, {"compound_id": 3241125, "pref_name": "4-(CHLOROPHENYLMETHYL)-1,1'-BIPHENYL", "inchikey": "HSVIAUJGCMPSQO-UHFFFAOYSA-N", "inchi": "InChI=1/C19H15Cl/c20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14,19H", "smiles": "ClC(C=1C=CC=CC1)C=2C=CC(=CC2)C=3C=CC=CC3"}, {"compound_id": 3210962, "pref_name": "1-(2-CARBOXYLATOETHYL)-2-HEPTYL-4,5-DIHYDRO-3-(2-HYDROXYETHYL)-1H-IMIDAZOLIUM", "inchikey": "XCEZAGKRPPXZLL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30N2O3/c1-2-3-4-5-6-7-14-16(9-8-15(19)20)10-11-17(14)12-13-18/h14,18H,2-13H2,1H3,(H,19,20)", "smiles": "O=C([O-])CC[NH+]1CCN(CCO)C1CCCCCCC"}, {"compound_id": 3204940, "pref_name": "SODIUM 2-METHYLBUTAN-2-OLATE", "inchikey": "CGRKYEALWSRNJS-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11O.Na/c1-4-5(2,3)6;/h4H2,1-3H3;/q-1;+1", "smiles": "[Na+].[O-]C(C)(C)CC"}, {"compound_id": 3257963, "pref_name": "D-(-)-GLUTAMINE", "inchikey": "ZDXPYRJPNDTMRX-GSVOUGTGSA-N", "inchi": "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1", "smiles": "O=C(N)CCC(N)C(=O)O"}, {"compound_id": 3436076, "pref_name": "2-(2-(4-METHOXYPHENYL)-2-OXOETHYLTHIO)-3-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "IWXLKPMETXRSFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O3S/c1-28-18-13-11-16(12-14-18)21(26)15-29-23-24-20-10-6-5-9-19(20)22(27)25(23)17-7-3-2-4-8-17/h2-14H,15H2,1H3", "smiles": "COc1ccc(cc1)C(=O)CSC2=Nc3ccccc3C(=O)N2c4ccccc4"}, {"compound_id": 3433276, "pref_name": "2-ETHOXYETHYL 3-(4-CHLOROBENZYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "FICDJBNUICCGFJ-CCEZHUSRSA-N", "inchi": "InChI=1S/C16H19ClN2O3S/c1-3-21-8-9-22-16(20)14(10-18)15(23-2)19-11-12-4-6-13(17)7-5-12/h4-7,19H,3,8-9,11H2,1-2H3/b15-14+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(Cl)cc1)\\SC)\\C#N"}, {"compound_id": 3203349, "pref_name": "ETHYL 3-AMINO-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "YPXGHKWOJXQLQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)", "smiles": "CCOC(=O)c1cn[nH]c1N"}, {"compound_id": 3218995, "pref_name": "8-BUTYL-3-(3-FORMAMIDO-2-HYDROXYBENZAMIDO)-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL BUTYRATE", "inchikey": "GYANSQKXOLFAFP-UHFFFAOYSA-N", "inchi": "InChI=1/C25H34N2O9/c1-5-7-10-17-22(36-19(29)9-6-2)15(4)35-25(33)20(14(3)34-24(17)32)27-23(31)16-11-8-12-18(21(16)30)26-13-28/h8,11-15,17,20,22,30H,5-7,9-10H2,1-4H3,(H,26,28)(H,27,31)", "smiles": "O=CNC1=CC=CC(C(=O)NC2C(=O)OC(C)C(OC(=O)CCC)C(C(=O)OC2C)CCCC)=C1O"}, {"compound_id": 3200159, "pref_name": "BENZOFURAN-7-OL", "inchikey": "WXVRAHOQLYAQCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O2/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,9H", "smiles": "Oc1c2occc2ccc1"}, {"compound_id": 2320591, "pref_name": "BARDOXOLONE", "inchikey": "TXGZJQLMVSIZEI-UQMAOPSPSA-N", "inchi": "InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1", "smiles": "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1"}, {"compound_id": 3458764, "pref_name": "3-METHYL-5-(4-CHLOROPHENYL)-2-(3-METHOXYPHENYL)-PYRIMIDO[4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "CLPJWWBVZFUWGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18ClN3O2/c1-15-27-24-22(25(30)29(15)18-6-5-7-19(14-18)31-2)20-8-3-4-9-21(20)28-23(24)16-10-12-17(26)13-11-16/h3-14H,1-2H3", "smiles": "COc1cccc(c1)N2C(=Nc3c(nc4ccccc4c3C2=O)c5ccc(Cl)cc5)C"}, {"compound_id": 3201781, "pref_name": "4-NITROPHENYL 4-((AMINOIMINOMETHYL)AMINO)BENZOATE MONOHYDROCHLORIDE", "inchikey": "PKSBDZOBYIKNGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O4/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21/h1-8H,(H4,15,16,17)", "smiles": "[Cl-].NC(=Nc1ccc(cc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-])N.[H+]"}, {"compound_id": 3249878, "pref_name": "PENTANOYL CHLORIDE, 2,2-DIMETHYL-", "inchikey": "NUBKYCCXDNYHLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13ClO/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3", "smiles": "CCCC(C)(C)C(=O)Cl"}, {"compound_id": 3203322, "pref_name": "L-THIOPROLINE", "inchikey": "DZLNHFMRPBPULJ-VKHMYHEASA-N", "inchi": "InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1", "smiles": "[O-]C(=O)[C@@H]1CSC[NH2+]1"}, {"compound_id": 3209873, "pref_name": "ISOPROTHIOLANE", "inchikey": "UFHLMYOGRXOCSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1"}, {"compound_id": 3227607, "pref_name": "ETHENESULFONIC ACID", "inchikey": "NLVXSWCKKBEXTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)", "smiles": "OS(=O)(=O)C=C"}, {"compound_id": 3227192, "pref_name": "ALUMINIUM TRIPALMITATE", "inchikey": "PZWDHVKNXVLHOV-UHFFFAOYSA-K", "inchi": "InChI=1/3C16H32O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h3*2-15H2,1H3,(H,17,18);/q;;;+3/p-3", "smiles": "[Al+3].CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3458095, "pref_name": "2-(1-((DIETHYLAMINO)METHYL)-2-OXOINDOLIN-3-YLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "UIOZUNJOVSPBME-FOWTUZBSSA-N", "inchi": "InChI=1S/C14H19N5OS/c1-3-18(4-2)9-19-11-8-6-5-7-10(11)12(13(19)20)16-17-14(15)21/h5-8H,3-4,9H2,1-2H3,(H3,15,17,21)/b16-12+", "smiles": "CCN(CC)CN1C(=O)\\C(=N\\NC(=S)N)\\c2ccccc12"}, {"compound_id": 3443747, "pref_name": "2-(2,4-DIBROMOPHENOXY)-N-METHYLETHANAMINE OXALATE", "inchikey": "HGRULILZESTQRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Br2NO.C2H2O4/c1-12-4-5-13-9-3-2-7(10)6-8(9)11;3-1(4)2(5)6/h2-3,6,12H,4-5H2,1H3;(H,3,4)(H,5,6)", "smiles": "CNCCOc1ccc(Br)cc1Br.OC(=O)C(=O)O"}, {"compound_id": 3248642, "pref_name": "BIS(CYCLOHEXYLAMMONIUM) 4-NITROPHOSPHATE", "inchikey": "XBUUVLVJXNRBPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6NO6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H2,10,11,12)", "smiles": "NC1CCCCC1.NC2CCCCC2.O[P](O)(=O)Oc3cccc(c3)[N+]([O-])=O"}, {"compound_id": 3240226, "pref_name": "4-CHLORO-3-NITROBENZENEMETHANOL", "inchikey": "QLLRQJDSYJIXTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-3,10H,4H2", "smiles": "OCc1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3252504, "pref_name": "1-AMINO-9,10-DIHYDRO-4-[[4-[(METHYLAMINO)METHYL]PHENYL]AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "YCUWKANYCKONNX-UHFFFAOYSA-N", "inchi": "InChI=1/C22H19N3O5S/c1-24-11-12-6-8-13(9-7-12)25-16-10-17(31(28,29)30)20(23)19-18(16)21(26)14-4-2-3-5-15(14)22(19)27/h2-10,24-25H,11,23H2,1H3,(H,28,29,30)", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(C=C4)CNC)=C13)S(=O)(=O)O"}, {"compound_id": 3229473, "pref_name": "2-(4-BROMO-3-HYDROXY-2-QUINOLYL)-N,N-DIETHYL-2,3-DIHYDRO-1,3-DIOXO-1H-INDENE-5-CARBOXAMIDE", "inchikey": "BUFKXMCKNWZUMN-UHFFFAOYSA-N", "inchi": "InChI=1/C23H19BrN2O4/c1-3-26(4-2)23(30)12-9-10-13-15(11-12)21(28)17(20(13)27)19-22(29)18(24)14-7-5-6-8-16(14)25-19/h5-11,17,29H,3-4H2,1-2H3", "smiles": "O=C(C1=CC=C2C(=O)C(C(=O)C2=C1)C3=NC=4C=CC=CC4C(Br)=C3O)N(CC)CC"}, {"compound_id": 3440810, "pref_name": "TRANS-(R)-3-CHLORO-3-METHYL-1-TRIFLUOROMETHY-N-[1-(2,4-DICHLOROPHENYL)ETHYL]CYCLOBUTANECARBOXAMIDE", "inchikey": "XRTYAOFTVIHRLN-WZYXQFPFSA-N", "inchi": "InChI=1S/C15H15Cl3F3NO/c1-8(10-4-3-9(16)5-11(10)17)22-12(23)14(15(19,20)21)6-13(2,18)7-14/h3-5,8H,6-7H2,1-2H3,(H,22,23)/t8-,13-,14+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@]1(C[C@@](C)(Cl)C1)C(F)(F)F)c2ccc(Cl)cc2Cl"}, {"compound_id": 3194792, "pref_name": "PROPYL (2E,4Z)-2,4-DECADIENOATE", "inchikey": "RKDOXCGYGLYOBV-QNRZBPGKSA-N", "inchi": "InChI=1/C13H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h8-11H,3-7,12H2,1-2H3", "smiles": "O=C(OCCC)C=CC=CCCCCC"}, {"compound_id": 3195971, "pref_name": "BENZENAMINE, 3-BROMO-N,N-DIMETHYL-", "inchikey": "USEXQPWLCGBYNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3", "smiles": "CN(C)C1=CC(Br)=CC=C1"}, {"compound_id": 3231279, "pref_name": "TETRASODIUM 2-[[8-[[4-CHLORO-6-[[4-(6-METHYL-5-SULPHONATOBENZOTHIAZOL-2-YL)PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]BENZOATE", "inchikey": "SGBQWDBCOGFBFC-UHFFFAOYSA-J", "inchi": "InChI=1/C34H23ClN8O12S4.4Na/c1-15-10-24-22(14-25(15)58(50,51)52)37-30(56-24)16-6-8-18(9-7-16)36-33-39-32(35)40-34(41-33)38-23-13-19(57(47,48)49)11-17-12-26(59(53,54)55)28(29(44)27(17)23)43-42-21-5-3-2-4-20(21)31(45)46;;;;/h2-14,44H,1H3,(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,36,38,39,40,41);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C=1C=CC=CC1N=NC=2C(O)=C3C(C=C(C=C3NC=4N=C(Cl)N=C(N4)NC=5C=CC(=CC5)C6=NC7=CC(=C(C=C7S6)C)S(=O)(=O)[O-])S(=O)(=O)[O-])=CC2S(=O)(=O)[O-]"}, {"compound_id": 3194411, "pref_name": "2,5-DIPHENYL-3(1-NAPHTHYL)-2H-TETRAZOLIUM CHLORIDE", "inchikey": "YOJRTDXCZANBTO-UHFFFAOYSA-N", "inchi": "InChI=1/C23H17N4/c1-3-11-19(12-4-1)23-24-26(20-14-5-2-6-15-20)27(25-23)22-17-9-13-18-10-7-8-16-21(18)22/h1-17H/q+1", "smiles": "N1=C(N=[N+](C=2C=CC=C3C=CC=CC32)N1C=4C=CC=CC4)C=5C=CC=CC5"}, {"compound_id": 3244937, "pref_name": "2-CYANO-3-PHENYLACRYLIC ACID ETHYL ESTER", "inchikey": "KCDAMWRCUXGACP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-8H,2H2,1H3", "smiles": "CCOC(=O)/C(=Cc1ccccc1)/C#N"}, {"compound_id": 3436432, "pref_name": "1,4-BIS[5-(CARBETHOXY-METHYL)-THIO-4-(M-TOLYL)-1,2,4-TRIAZOL-3-YL]-BUTANE", "inchikey": "BZRJUGWNZOISKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H36N6O4S2/c1-5-39-27(37)19-41-29-33-31-25(35(29)23-13-9-11-21(3)17-23)15-7-8-16-26-32-34-30(42-20-28(38)40-6-2)36(26)24-14-10-12-22(4)18-24/h9-14,17-18H,5-8,15-16,19-20H2,1-4H3", "smiles": "CCOC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)OCC)n2c3cccc(C)c3)n1c4cccc(C)c4"}, {"compound_id": 3202188, "pref_name": "BENZOTHIAZOLE, 6-METHOXY-2-METHYL-", "inchikey": "DYHLJSUORLPGNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NOS/c1-6-10-8-4-3-7(11-2)5-9(8)12-6/h3-5H,1-2H3", "smiles": "COc1cc2c(cc1)nc(C)s2"}, {"compound_id": 3261577, "pref_name": "2-[4-(6-CHLOROQUINOXALINE-2-YL-OXY)PHENOXY]PROPANOIC ACID, (2R)-", "inchikey": "ABOOPXYCKNFDNJ-SNVBAGLBSA-N", "inchi": "InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O"}, {"compound_id": 3193484, "pref_name": "ACEFYLLINE CLOFIBROL", "inchikey": "ICVMNUSJJHSLLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)10-28-14(25)9-24-11-21-16-15(24)17(26)23(4)18(27)22(16)3/h5-8,11H,9-10H2,1-4H3", "smiles": "CN1C(=O)N(C)c2ncn(CC(=O)OCC(C)(C)Oc3ccc(Cl)cc3)c2C1=O"}, {"compound_id": 3251081, "pref_name": "PYRIMIDINE, 5-BROMO-", "inchikey": "GYCPLYCTMDTEPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3BrN2/c5-4-1-6-3-7-2-4/h1-3H", "smiles": "Brc1cncnc1"}, {"compound_id": 3257415, "pref_name": "DIMETHYL 3,8,13,17-TETRAMETHYL-7,12-DIVINYL-21H,23H-PORPHINE-2,18-DIPROPIONATE", "inchikey": "LNHWDZJKFKJWRD-UHFFFAOYSA-N", "inchi": "InChI=1/C36H36N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18H,1-2,11-14H2,3-8H3", "smiles": "O=C(OC)CCC=1C2=NC(=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C=C)C)C(=C3C=C)C)C1C"}, {"compound_id": 3259805, "pref_name": "SEC-BUTYL HEXANOATE", "inchikey": "XVTUSVZMEFPBMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-4-6-7-8-10(11)12-9(3)5-2/h9H,4-8H2,1-3H3", "smiles": "CC(CC)OC(=O)CCCCC"}, {"compound_id": 3194888, "pref_name": "PARVAQUONE", "inchikey": "JBFUOGRCSLVENL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h4-5,8-10,19H,1-3,6-7H2", "smiles": "O=C1C(O)=C(C(=O)C=2C=CC=CC12)C3CCCCC3"}, {"compound_id": 3236102, "pref_name": "DISODIUM 3,3'-[CARBONYLBIS(IMINO-P-PHENYLENEAZO)]BIS[6-HYDROXY-5-METHYLBENZOATE]", "inchikey": "PQRQYRHJXSNYOW-UHFFFAOYSA-L", "inchi": "InChI=1/C29H24N6O7.2Na/c1-15-11-21(13-23(25(15)36)27(38)39)34-32-19-7-3-17(4-8-19)30-29(42)31-18-5-9-20(10-6-18)33-35-22-12-16(2)26(37)24(14-22)28(40)41;;/h3-14,36-37H,1-2H3,(H,38,39)(H,40,41)(H2,30,31,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC(=O)NC3=CC=C(N=NC=4C=C(C(=O)[O-])C(O)=C(C4)C)C=C3)=CC(=C1O)C"}, {"compound_id": 3199978, "pref_name": "BARIUM OXIDE", "inchikey": "QVQLCTNNEUAWMS-UHFFFAOYSA-N", "inchi": "InChI=1S/Ba.O", "smiles": "O=[Ba]"}, {"compound_id": 3205935, "pref_name": "ISOPROPYL 2-METHYLISOCROTONATE", "inchikey": "VUPBIVVRPJDWNW-ALCCZGGFSA-N", "inchi": "InChI=1/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3", "smiles": "CC=C(C)/C(=O)OC(C)C"}, {"compound_id": 3256574, "pref_name": "BENZOIC ACID, 2,3,5,6-TETRACHLORO-4-[(METHOXYMETHYLAMINO)CARBONYL]-, METHYL ESTER", "inchikey": "CWOBGOXHYZMVNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Cl4NO4/c1-16(20-3)10(17)4-6(12)8(14)5(11(18)19-2)9(15)7(4)13/h1-3H3", "smiles": "CON(C)C(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl"}, {"compound_id": 3247642, "pref_name": "3,5-DIBROMOBIPHENYL", "inchikey": "HIHYAKDOWUFGBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H", "smiles": "BrC1=CC(=CC(Br)=C1)C1=CC=CC=C1"}, {"compound_id": 3212603, "pref_name": "OCTIMIBATE", "inchikey": "JJNUVQIGQRFZAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N2O3/c32-26(33)21-13-2-1-3-14-22-34-29-30-27(23-15-7-4-8-16-23)28(24-17-9-5-10-18-24)31(29)25-19-11-6-12-20-25/h4-12,15-20H,1-3,13-14,21-22H2,(H,32,33)", "smiles": "OC(=O)CCCCCCCOc1nc(c2ccccc2)c(n1c3ccccc3)c4ccccc4"}, {"compound_id": 3429214, "pref_name": "12-[2-(BENZYL-ETHYL-AMINO)-ETHYL]-2,3-DIMETHOXY-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE", "inchikey": "UNFVIIRKPCNDNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H29N3O5/c1-4-32(17-19-8-6-5-7-9-19)10-11-33-29-22-14-27-28(38-18-37-27)15-24(22)31-16-23(29)20-12-25(35-2)26(36-3)13-21(20)30(33)34/h5-9,12-16H,4,10-11,17-18H2,1-3H3", "smiles": "CCN(CCN1C(=O)c2cc(OC)c(OC)cc2c3cnc4cc5OCOc5cc4c13)Cc6ccccc6"}, {"compound_id": 3244152, "pref_name": "HEXASODIUM 3,3'-AZOBIS[7-(6-SULPHONATO-2H-NAPHTHO[1,2-D]TRIAZOL-2-YL)NAPHTHALENE-1,5-DISULPHONATE]", "inchikey": "FTLCGVVRFDRTGD-UHFFFAOYSA-H", "inchi": "InChI=1/C40H24N8O18S6.6Na/c49-67(50,51)33-5-1-3-25-23(33)7-9-31-39(25)45-47(43-31)21-15-29-27(37(17-21)71(61,62)63)11-19(13-35(29)69(55,56)57)41-42-20-12-28-30(36(14-20)70(58,59)60)16-22(18-38(28)72(64,65)66)48-44-32-10-8-24-26(40(32)46-48)4-2-6-34(24)68(52,53)54;;;;;;/h1-18H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;;;/q;6*+1/p-6", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C2C3=NN(N=C3C=CC21)C4=CC=5C(=CC(N=NC=6C=C7C(C=C(C=C7S(=O)(=O)[O-])N8N=C9C=CC=%10C(=CC=CC%10S(=O)(=O)[O-])C9=N8)=C(C6)S(=O)(=O)[O-])=CC5S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-]"}, {"compound_id": 3431797, "pref_name": "3-(((2R,5S)-5-((S)-2-(AMINOMETHYL)PYRROLIDINE-1-CARBONYL)PYRROLIDIN-2-YL)METHOXY)-4-CHLOROBENZOIC ACID", "inchikey": "DUMYZIXJYDQLTO-IPYPFGDCSA-N", "inchi": "InChI=1S/C18H24ClN3O4/c19-14-5-3-11(18(24)25)8-16(14)26-10-12-4-6-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,5,8,12-13,15,21H,1-2,4,6-7,9-10,20H2,(H,24,25)/t12-,13+,15+/m1/s1", "smiles": "NC[C@@H]1CCCN1C(=O)[C@@H]2CC[C@H](COc3cc(ccc3Cl)C(=O)O)N2"}, {"compound_id": 3429779, "pref_name": "(2S,3S)-2-((1R,4S)-4-([1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YL)CYCLOHEXYL)-3-AMINO-4-((S)-3-FLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXOBUTANAMIDE", "inchikey": "ZPWDKZWKUOYOHA-UKSSEWCLSA-N", "inchi": "InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1", "smiles": "CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@@H]2CC[C@H](CC2)c3cccc4ncnn34"}, {"compound_id": 3252371, "pref_name": "SODIUM 6-AMINO-5-[[4-CHLORO-2-(2-CHLOROPHENOXY)PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "ILTQZECADBXZIL-UHFFFAOYSA-M", "inchi": "InChI=1/C22H15Cl2N3O5S.Na/c23-13-6-8-17(20(10-13)32-19-4-2-1-3-15(19)24)26-27-22-16(25)7-5-12-9-14(33(29,30)31)11-18(28)21(12)22;/h1-11,28H,25H2,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC3=CC=C(Cl)C=C3OC=4C=CC=CC4Cl)=C1"}, {"compound_id": 3251685, "pref_name": "1,3,4,8,9-PENTACHLORODIBENZOFURAN", "inchikey": "QQRRQEVOSMEVQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-2-7-9(10(4)16)8-5(14)3-6(15)11(17)12(8)18-7/h1-3H", "smiles": "ClC1=C2C(OC3=CC=C(Cl)C(Cl)=C23)=C(Cl)C(Cl)=C1"}, {"compound_id": 3238056, "pref_name": "1H,1H-PERFLUOROPROPYL ACRYLATE", "inchikey": "JDVGNKIUXZQTFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5F5O2/c1-2-4(12)13-3-5(7,8)6(9,10)11/h2H,1,3H2", "smiles": "FC(F)(F)C(F)(F)COC(=O)C=C"}, {"compound_id": 3217521, "pref_name": "BIS[(TETRAHYDROFURAN-2-YL)METHYL] PHTHALATE", "inchikey": "FVNABQUYTVWAOS-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22O6/c19-17(23-11-13-5-3-9-21-13)15-7-1-2-8-16(15)18(20)24-12-14-6-4-10-22-14/h1-2,7-8,13-14H,3-6,9-12H2", "smiles": "O=C(OCC1OCCC1)C=2C=CC=CC2C(=O)OCC3OCCC3"}, {"compound_id": 3214247, "pref_name": "6A,9-DIFLUORO-11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "RWKMFNKALGKSFN-QWYWQECLSA-N", "inchi": "InChI=1/C25H30F2O7/c1-13(28)33-12-21(32)24(34-14(2)29)8-6-16-17-10-19(26)18-9-15(30)5-7-22(18,3)25(17,27)20(31)11-23(16,24)4/h5,7,9,16-17,19-20,31H,6,8,10-12H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CCC(OC(=O)C)(C(=O)COC(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3197041, "pref_name": "2-PROPANONE, 1-(3,4-DIMETHOXYPHENYL)-", "inchikey": "UMYZWICEDUEWIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7H,6H2,1-3H3", "smiles": "COc1c(OC)cc(CC(=O)C)cc1"}, {"compound_id": 3249686, "pref_name": "CHOLESOLVIN", "inchikey": "JLRNKCZRCMIVKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3", "smiles": "CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1"}, {"compound_id": 3235878, "pref_name": "ALLYLTHIO HEXANOATE", "inchikey": "MEMKOMIVTLMKLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12OS/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3", "smiles": "CCCC(=O)SCC=C"}, {"compound_id": 3246926, "pref_name": "(2-BROMOETHYLIDENE)CYCLOHEXANE", "inchikey": "LUTZQLLTXUSAOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13Br/c9-7-6-8-4-2-1-3-5-8/h6H,1-5,7H2", "smiles": "BrCC=C1CCCCC1"}, {"compound_id": 3224547, "pref_name": "2-BUTENEDIOIC ACID (E)-, DI-C12-18-ALKYL ESTERS", "inchikey": "CUKXIDNDOQQWQN-QVIHXGFCSA-N", "inchi": "InChI=1S/C34H64O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-33(35)29-30-34(36)38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28,31-32H2,1-2H3/b30-29+", "smiles": "CCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCC"}, {"compound_id": 3233646, "pref_name": "CYCLOPENTYL ACRYLATE", "inchikey": "BTQLDZMOTPTCGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-2-8(9)10-7-5-3-4-6-7/h2,7H,1,3-6H2", "smiles": "C=CC(=O)OC1CCCC1"}, {"compound_id": 3232159, "pref_name": "2-[(2-CYANOETHYL)PHENYLAMINO]ETHYL ETHYLCARBAMATE", "inchikey": "RQMOPOXAUBOEEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O2/c1-2-16-14(18)19-12-11-17(10-6-9-15)13-7-4-3-5-8-13/h3-5,7-8H,2,6,10-12H2,1H3,(H,16,18)", "smiles": "CCNC(=O)OCCN(CCC#N)c1ccccc1"}, {"compound_id": 3432997, "pref_name": "TYLOPHORINE 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLIC ACID SALT", "inchikey": "NSURNOLBFSGWMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO4.C6H8O7/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-12,14H,5-8,13H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(=O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3454564, "pref_name": "1-PENTYLOXYMETHYL-1-METHYLPIPERIDINIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "DMVZNNGFOVOFKI-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H26NO.C8H6Cl2O3/c1-3-4-8-11-14-12-13(2)9-6-5-7-10-13;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h3-12H2,1-2H3;1-3H,4H2,(H,11,12)/q+1;/p-1", "smiles": "CCCCCOC[N+]1(C)CCCCC1.[O-]C(=O)COc2ccc(Cl)cc2Cl"}, {"compound_id": 3251602, "pref_name": "TRIISOPROPANOLAMINE", "inchikey": "SLINHMUFWFWBMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3", "smiles": "CC(O)CN(CC(C)O)CC(C)O"}, {"compound_id": 3431309, "pref_name": "SENECIPHYLLINE", "inchikey": "FCEVNJIUIMLVML-QPSVUOIXSA-N", "inchi": "InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1", "smiles": "C\\C=C/1\\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23"}, {"compound_id": 3262319, "pref_name": "N-ETHYL-1-ISOPROPYL-2-METHYLCYCLOHEPTANECARBOXAMIDE", "inchikey": "UVRKUXJUOHSYTP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27NO/c1-5-15-13(16)14(11(2)3)10-8-6-7-9-12(14)4/h11-12H,5-10H2,1-4H3,(H,15,16)", "smiles": "O=C(NCC)C1(CCCCCC1C)C(C)C"}, {"compound_id": 3231171, "pref_name": "BENZYL HEPTANOATE", "inchikey": "UEDDAJQIHUEZCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-2-3-4-8-11-14(15)16-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3", "smiles": "CCCCCCC(=O)OCc1ccccc1"}, {"compound_id": 3206117, "pref_name": "4-NITROPHENYL 2-(TRIMETHYLSILYL)ETHYL CARBONATE", "inchikey": "ZAQWGGKIMQIVGM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO5Si/c1-19(2,3)9-8-17-12(14)18-11-6-4-10(5-7-11)13(15)16/h4-7H,8-9H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)[N+](=O)[O-])OCC[Si](C)(C)C"}, {"compound_id": 3242796, "pref_name": "2-HYDROXYETHANESULFONIC ACID", "inchikey": "SUMDYPCJJOFFON-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)", "smiles": "OCCS(O)(=O)=O"}, {"compound_id": 3446530, "pref_name": "ETHYLENE GLYCOL DIBUTANOATE", "inchikey": "SFTRWCBAYKQWCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-3-5-9(11)13-7-8-14-10(12)6-4-2/h3-8H2,1-2H3", "smiles": "CCCC(=O)OCCOC(=O)CCC"}, {"compound_id": 3255628, "pref_name": "3-AMINO-4-METHYLMONOBACTAMIC ACID", "inchikey": "ISUIVWNWEDIHJD-HRFVKAFMSA-N", "inchi": "InChI=1S/C4H8N2O4S/c1-2-3(5)4(7)6(2)11(8,9)10/h2-3H,5H2,1H3,(H,8,9,10)/t2-,3-/m0/s1", "smiles": "C[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O"}, {"compound_id": 3223986, "pref_name": "1-METHYL-A,A'.-DIPHENYLPIPERIDINE-2,6-DIETHANOL HYDROCHLORIDE", "inchikey": "OWGJQNXIWMMDTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3", "smiles": "[H+].[Cl-].CN1C(CCCC1CC(O)c2ccccc2)CC(O)c3ccccc3"}, {"compound_id": 3252770, "pref_name": "3-ETHYLTHIOPHENE", "inchikey": "SLDBAXYJAIRQMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8S/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3", "smiles": "CCc1cscc1"}, {"compound_id": 3252678, "pref_name": "SODIUM FOLATE", "inchikey": "SWIRFWUEJODNRG-UHFFFAOYSA-L", "inchi": "InChI=1/C19H19N7O6.2Na/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;;/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);;/q;2*+1/p-2", "smiles": "NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)O[Na])C(=O)O[Na])cnc2N1"}, {"compound_id": 3228270, "pref_name": "1-CHLORO-4-FLUORO-2-NITROBENZENE", "inchikey": "DVXDJQKEEKXJBW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3ClFNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H", "smiles": "O=[N+]([O-])C1=CC(F)=CC=C1Cl"}, {"compound_id": 3450403, "pref_name": "2,4-DICHLORO-PHENOXY-METHANE", "inchikey": "CICQUFBZCADHHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3", "smiles": "COc1ccc(Cl)cc1Cl"}, {"compound_id": 2125038, "pref_name": "PRAMIPEXOLE DIHYDROCHLORIDE", "inchikey": "APVQOOKHDZVJEX-QTPLPEIMSA-N", "inchi": "InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1", "smiles": "CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl.O"}, {"compound_id": 3455336, "pref_name": "2-CHLORO-N-(2,6-DIETHYLPHENYL)-N-(1-PHENYLVINYL)ACETAMIDE", "inchikey": "UOUCUYUVWXKEMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClNO/c1-4-16-12-9-13-17(5-2)20(16)22(19(23)14-21)15(3)18-10-7-6-8-11-18/h6-13H,3-5,14H2,1-2H3", "smiles": "CCc1cccc(CC)c1N(C(=O)CCl)C(=C)c2ccccc2"}, {"compound_id": 3444241, "pref_name": "4,6-BIS(M-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL 4-NITROPHENYLCARBAMODITHIOATE", "inchikey": "XNOFUOQWCNNIDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N7O2S2/c1-15-5-3-7-18(13-15)25-21-28-22(26-19-8-4-6-16(2)14-19)30-23(29-21)35-24(34)27-17-9-11-20(12-10-17)31(32)33/h3-14H,1-2H3,(H,27,34)(H2,25,26,28,29,30)", "smiles": "Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc4ccc(cc4)[N+](=O)[O-])n2)c1"}, {"compound_id": 3213801, "pref_name": "SODIUM DIETHYLBENZENESULPHONATE", "inchikey": "SKJRBEMRFHEXMA-UHFFFAOYSA-M", "inchi": "InChI=1/C10H14O3S.Na/c1-3-8-6-5-7-10(9(8)4-2)14(11,12)13;/h5-7H,3-4H2,1-2H3,(H,11,12,13);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C(C1CC)CC"}, {"compound_id": 3227456, "pref_name": "2-((4-(3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)PHENYL)SULPHONYL)ETHYL ACETATE", "inchikey": "QOVJRYWDAQMLJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN2O4S/c1-14(23)26-12-13-27(24,25)18-8-6-17(7-9-18)22-11-10-19(21-22)15-2-4-16(20)5-3-15/h2-9H,10-13H2,1H3", "smiles": "CC(=O)OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1"}, {"compound_id": 3449477, "pref_name": "(R)-1-(2,6-DIFLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "JEVNAODBUQMLID-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H14F2N2O/c1-10(11-6-3-2-4-7-11)18-15(20)19-14-12(16)8-5-9-13(14)17/h2-10H,1H3,(H2,18,19,20)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1c(F)cccc1F)c2ccccc2"}, {"compound_id": 3453709, "pref_name": "7-(2-CHLORO-6-FLUOROPHENYL)-N-ISOBUTYL-6-METHOXYPYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "XUUKCPOQYGOTML-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClFN4O/c1-10(2)9-23-15-14(13-11(19)5-4-6-12(13)20)18(25-3)24-17-16(15)21-7-8-22-17/h4-8,10H,9H2,1-3H3,(H,22,23,24)", "smiles": "COc1nc2nccnc2c(NCC(C)C)c1c3c(F)cccc3Cl"}, {"compound_id": 3433737, "pref_name": "(E)-NON-2-EN-1-OL", "inchikey": "NSSALFVIQPAIQK-BQYQJAHWSA-N", "inchi": "InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+", "smiles": "CCCCCC\\C=C\\CO"}, {"compound_id": 3262283, "pref_name": "(5-TERT-BUTYL-4-NEOPENTYL-3H-1,2-DITHIOL-3-YLIDENE]METHYLSULPHONIUM CHLORIDE", "inchikey": "PZAXPDVHHXBKOS-UHFFFAOYSA-M", "inchi": "InChI=1/C13H23S3.ClH/c1-12(2,3)8-9-10(13(4,5)6)15-16-11(9)14-7;/h8H2,1-7H3;1H/q+1;/p-1", "smiles": "[Cl-].S1SC(=C(C1=[S+]C)CC(C)(C)C)C(C)(C)C"}, {"compound_id": 3248548, "pref_name": "13-CIS RETINOIC ACID", "inchikey": "SHGAZHPCJJPHSC-XFYACQKRSA-N", "inchi": "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-", "smiles": "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=CC(=O)O)/C)/C"}, {"compound_id": 3257850, "pref_name": "BENZENESULFONAMIDE, 4-AMINO-3,5-DICHLORO-", "inchikey": "DVZMRTJKNJKEGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl2N2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12)", "smiles": "Nc1c(Cl)cc(cc1Cl)S(=O)(=O)N"}, {"compound_id": 3217255, "pref_name": "TRICHLORO(1-CHLOROETHYL)SILANE", "inchikey": "CAPIMQICDAJXSB-UHFFFAOYSA-N", "inchi": "InChI=1/C2H4Cl4Si/c1-2(3)7(4,5)6/h2H,1H3", "smiles": "ClC(C)[Si](Cl)(Cl)Cl"}, {"compound_id": 3460638, "pref_name": "N-(2-OXO-2-(PHENYLAMINO)ETHYL)BENZAMIDE", "inchikey": "ZSQKXQFAKRHLTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O2/c18-14(17-13-9-5-2-6-10-13)11-16-15(19)12-7-3-1-4-8-12/h1-10H,11H2,(H,16,19)(H,17,18)", "smiles": "O=C(CNC(=O)c1ccccc1)Nc2ccccc2"}, {"compound_id": 3457571, "pref_name": "4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-2-(MORPHOLIN-4-YLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "SCJFXKBEWCQTTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N6O2/c1-13-16-20(12-18-7-9-22-10-8-18)14(21)19(13)5-2-4-17-6-3-15-11-17/h3,6,11H,2,4-5,7-10,12H2,1H3", "smiles": "CC1=NN(CN2CCOCC2)C(=O)N1CCCn3ccnc3"}, {"compound_id": 3260877, "pref_name": "ETHYL 3-[3-CHLORO-4-[4-[CYCLOHEXYL(METHYL)CARBAMOYL]ANILINO]-2,5-DIOXOPYRROL-1-YL]BENZOATE", "inchikey": "LSCMWEBEHJCDME-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28ClN3O5/c1-3-36-27(35)18-8-7-11-21(16-18)31-25(33)22(28)23(26(31)34)29-19-14-12-17(13-15-19)24(32)30(2)20-9-5-4-6-10-20/h7-8,11-16,20,29H,3-6,9-10H2,1-2H3", "smiles": "CCOC(=O)C1=CC(=CC=C1)N1C(=O)C(Cl)=C(NC2=CC=C(C=C2)C(=O)N(C)C2CCCCC2)C1=O"}, {"compound_id": 3445341, "pref_name": "2-(2-((4-FLUOROPHENOXY)METHYL)-3-METHYLBENZOFURAN-4-YLOXY)-N-(PYRIDIN-3-YLMETHYL)ETHANAMINE", "inchikey": "OCLYYUXFNPJLSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23FN2O3/c1-17-23(16-29-20-9-7-19(25)8-10-20)30-22-6-2-5-21(24(17)22)28-13-12-27-15-18-4-3-11-26-14-18/h2-11,14,27H,12-13,15-16H2,1H3", "smiles": "Cc1c(COc2ccc(F)cc2)oc3cccc(OCCNCc4cccnc4)c13"}, {"compound_id": 3459884, "pref_name": "4-(4-BROMOPHENYL)-5-(2-CHLOROPHENYL)-2-[(DIETHYLAMINO)METHYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "YTBYGJJJXMOURP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20BrClN4S/c1-3-23(4-2)13-24-19(26)25(15-11-9-14(20)10-12-15)18(22-24)16-7-5-6-8-17(16)21/h5-12H,3-4,13H2,1-2H3", "smiles": "CCN(CC)CN1N=C(N(C1=S)c2ccc(Br)cc2)c3ccccc3Cl"}, {"compound_id": 3209895, "pref_name": "3-BENZYLPIPERIDINE", "inchikey": "BKDMXVREWXKZLB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-3,5-6,12-13H,4,7-10H2", "smiles": "C=1C=CC(=CC1)CC2CNCCC2"}, {"compound_id": 3239729, "pref_name": "1,1'-((6-(PYRIDIN-4-YL)-1,3,5-TRIAZINE-2,4-DIYL)DIIMINO)BISANTHRAQUINONE", "inchikey": "MSQOPYJFCWPXGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H20N6O4/c43-30-20-7-1-3-9-22(20)32(45)28-24(30)11-5-13-26(28)38-35-40-34(19-15-17-37-18-16-19)41-36(42-35)39-27-14-6-12-25-29(27)33(46)23-10-4-2-8-21(23)31(25)44/h1-18H,(H2,38,39,40,41,42)", "smiles": "O=C1c2ccccc2C(=O)c2c1cccc2Nc1nc(nc(Nc2cccc3c2C(=O)c2ccccc2C3=O)n1)c1ccncc1"}, {"compound_id": 2128588, "pref_name": "UK-396,082", "inchikey": "OTDGPKRCQXSTPV-JTQLQIEISA-N", "inchi": "InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1", "smiles": "CCCn1cnc(C[C@H](CCCN)C(=O)O)c1"}, {"compound_id": 3456635, "pref_name": "4-METHYL-3-PHENYL-1-(2-(THIOPHEN-3-YL)PROPAN-2-YL)-1H-PYRROL-2(5H)-ONE", "inchikey": "QNOQNCAPROZUTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NOS/c1-13-11-19(18(2,3)15-9-10-21-12-15)17(20)16(13)14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2ccsc2)c3ccccc3"}, {"compound_id": 3447319, "pref_name": "(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-BUTAN-2-YL]-21',24'-DIHYDROXY-12'-{[(2R,4S,5S,6S)-5-{[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLOXAN-2-YL]OXY}-4-METHOXY-6-METHYLOXAN-2-YL]OXY}-5,11',13',22'-TETRAMETHYL-5,6-DIHYDRO-3',7',19'-TRIOXASPIRO[PYRAN-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONE", "inchikey": "QJYRCIMGJNEBIZ-OJJBNBTGSA-N", "inchi": "InChI=1S/C49H74O14/c1-12-26(2)42-29(5)18-19-48(63-42)23-35-21-34(62-48)17-16-28(4)41(27(3)14-13-15-33-25-56-45-40(50)30(6)20-36(46(52)59-35)49(33,45)53)60-38-22-37(54-10)43(31(7)57-38)61-39-24-47(9,55-11)44(51)32(8)58-39/h13-16,18-20,26-27,29,31-32,34-45,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39+,40+,41-,42+,43-,44-,45+,47+,48+,49+/m0/s1", "smiles": "CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C"}, {"compound_id": 3443940, "pref_name": "(S)-2-((3-NITROPHENOXY)METHYL)QUINUCLIDINE", "inchikey": "XQZOCCXVRTXGTP-ZDUSSCGKSA-N", "inchi": "InChI=1S/C14H18N2O3/c17-16(18)12-2-1-3-14(9-12)19-10-13-8-11-4-6-15(13)7-5-11/h1-3,9,11,13H,4-8,10H2/t13-/m0/s1", "smiles": "[O-][N+](=O)c1cccc(OC[C@@H]2CC3CCN2CC3)c1"}, {"compound_id": 3251664, "pref_name": "2-ETHYLHEXYL 5,5-DIBUTYL-12-ETHYL-9-OXO-10-OXA-4,6-DITHIA-5-STANNAHEXADECANOATE", "inchikey": "RFPITRAFRHNSRB-UHFFFAOYSA-L", "inchi": "InChI=1/2C11H22O2S.2C4H9.Sn/c2*1-3-5-6-10(4-2)9-13-11(12)7-8-14;2*1-3-4-2;/h2*10,14H,3-9H2,1-2H3;2*1,3-4H2,2H3;/q;;;;+2/p-2/rC30H60O4S2Sn/c1-7-13-17-27(11-5)25-33-29(31)19-21-35-37(23-15-9-3,24-16-10-4)36-22-20-30(32)34-26-28(12-6)18-14-8-2/h27-28H,7-26H2,1-6H3", "smiles": "O=C(OCC(CC)CCCC)CCS[Sn](SCCC(=O)OCC(CC)CCCC)(CCCC)CCCC"}, {"compound_id": 3237006, "pref_name": "(3AS,5AR,6R,9R,9AS,9BS)-DECAHYDRO-6,9-DIHYDROXY-5A,9-DIMETHYL-3-METHYLENENAPHTHO[1,2-B]FURAN-2(3H)-ONE", "inchikey": "LVABKRFKENTQBT-SYPGZIFDSA-N", "inchi": "InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14-,15+/m0/s1", "smiles": "C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@@](CC[C@H]2O)(C)O)OC(=O)C3=C"}, {"compound_id": 3211610, "pref_name": "4-CHLORO-1,2-DICYANOBENZENE", "inchikey": "SZSLISKYJBQHQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3ClN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H", "smiles": "Clc1ccc(C#N)c(c1)C#N"}, {"compound_id": 3430374, "pref_name": "3-(2-(AZEPAN-1-YL)ETHYL)-6-PROPYLBENZO[D]THIAZOL-2(3H)-ONE", "inchikey": "JCCIEQKRVYXDHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N2OS/c1-2-7-15-8-9-16-17(14-15)22-18(21)20(16)13-12-19-10-5-3-4-6-11-19/h8-9,14H,2-7,10-13H2,1H3", "smiles": "CCCc1ccc2N(CCN3CCCCCC3)C(=O)Sc2c1"}, {"compound_id": 3233665, "pref_name": "10-[(1-METHYL-3-PIPERIDYL)METHYL]-10H-PHENOTHIAZINE MONOACETATE", "inchikey": "COBIOCPXKOZHSU-UHFFFAOYSA-N", "inchi": "InChI=1/C19H22N2S.C2H4O2/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21;1-2(3)4/h2-5,8-11,15H,6-7,12-14H2,1H3;1H3,(H,3,4)", "smiles": "CN1CCCC(CN2c3ccccc3Sc4ccccc24)C1.CC(=O)O"}, {"compound_id": 3217062, "pref_name": "2,6-DICHLORO-5-FLUORONICOTINIC ACID", "inchikey": "LTDGKGCHRNNCAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl2FNO2/c7-4-2(6(11)12)1-3(9)5(8)10-4/h1H,(H,11,12)", "smiles": "[O-]C(=O)c1cc(F)c(Cl)nc1Cl"}, {"compound_id": 3209984, "pref_name": "15-O-DESMETHYLTACROLIMUS", "inchikey": "ZQRSWRVAAABQEF-XFIJPYNGSA-N", "inchi": "InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-35(48)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)36(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,39+,43+/m0/s1", "smiles": "C=CC[C@@H]1/C=C(C)/C[C@H](C)C[C@@H]([C@@H]2[C@H](C[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(=C/[C@@H]3CC[C@H]([C@@H](C3)OC)O)/C)[C@H](C)[C@H](CC1=O)O)(O)O2)OC)O"}, {"compound_id": 3435493, "pref_name": "ISOPROPYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-CHLOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "RKVPIRDXCMLWAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN3O4S2/c1-9(2)25-14(23)8-27-16-20-11-7-12(10(19)6-13(11)28-16)22-17(24)26-15(21-22)18(3,4)5/h6-7,9H,8H2,1-5H3", "smiles": "CC(C)OC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Cl)cc2s1"}, {"compound_id": 3433010, "pref_name": "(5S,6S,7R)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-5,7-DI(FURAN-2-YL)-6,8-DINITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE ", "inchikey": "AUFKHTXWCJYMTH-AHKAMDFCSA-N", "inchi": "InChI=1S/C30H26Cl2N8O6/c31-23-7-5-19(15-34-23)17-36-11-12-38-27(22-4-2-14-46-22)30(40(43)44,25(21-3-1-13-45-21)26(28(36)38)39(41)42)29-33-9-10-37(29)18-20-6-8-24(32)35-16-20/h1-8,13-16,25,27H,9-12,17-18H2/t25-,27-,30+/m1/s1", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c4occc4)[C@@]([C@@H]1c5occc5)(C6=NCCN6Cc7ccc(Cl)nc7)[N+](=O)[O-]"}, {"compound_id": 3458305, "pref_name": "2-(4-(4-((7-CHLOROQUINOLIN-4-YL)CARBAMOTHIOYL)PIPERAZIN-1-YL)-6-((4-NITROPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)HYDRAZINECARBOXAMIDE", "inchikey": "LWCWGJNXYXUOIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23ClN12O3S/c25-14-1-6-17-18(7-8-27-19(17)13-14)29-24(41)36-11-9-35(10-12-36)23-31-21(30-22(32-23)34-33-20(26)38)28-15-2-4-16(5-3-15)37(39)40/h1-8,13H,9-12H2,(H3,26,33,38)(H,27,29,41)(H2,28,30,31,32,34)", "smiles": "NC(=O)NNc1nc(Nc2ccc(cc2)[N+](=O)[O-])nc(n1)N3CCN(CC3)C(=S)Nc4ccnc5cc(Cl)ccc45"}, {"compound_id": 3454433, "pref_name": "2-CYANO-3,3-DIMETHYL-N-(1-PHENYLETHYL)BUTANAMIDE", "inchikey": "UYEAMGWQFXEKHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O/c1-11(12-8-6-5-7-9-12)17-14(18)13(10-16)15(2,3)4/h5-9,11,13H,1-4H3,(H,17,18)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C)c1ccccc1"}, {"compound_id": 3207343, "pref_name": "1-PENTANAMINE, N-(2-METHYLBUTYL)-", "inchikey": "ZHGJYFYOVKKNQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23N/c1-4-6-7-9-11-10(3)8-5-2/h10-11H,4-9H2,1-3H3", "smiles": "CCCCCNC(C)CCC"}, {"compound_id": 3435983, "pref_name": "1-(5-(4-CHLOROPHENYL)-3-(5-HYDROXYBENZOFURAN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-(6H-INDOLO[2,3-B]QUINOXALIN-6-YL)ETHANONE", "inchikey": "SMEWSKSRZFYNCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H22ClN5O3/c34-21-11-9-19(10-12-21)28-17-26(30-16-20-15-22(40)13-14-29(20)42-30)37-39(28)31(41)18-38-27-8-4-1-5-23(27)32-33(38)36-25-7-3-2-6-24(25)35-32/h1-16,28,40H,17-18H2", "smiles": "Oc1ccc2oc(cc2c1)C3=NN(C(C3)c4ccc(Cl)cc4)C(=O)Cn5c6ccccc6c7nc8ccccc8nc57"}, {"compound_id": 3445101, "pref_name": "2-[(3AR,7AS)-1,3-DIOXOOCTAHYDRO-2H-ISOINDOL-2-YL]ETHYL2,5-DIFLUOROBENZOATE", "inchikey": "WWOVCLMQZMMMKA-TXEJJXNPSA-N", "inchi": "InChI=1S/C17H17F2NO4/c18-10-5-6-14(19)13(9-10)17(23)24-8-7-20-15(21)11-3-1-2-4-12(11)16(20)22/h5-6,9,11-12H,1-4,7-8H2/t11-,12+", "smiles": "Fc1ccc(F)c(c1)C(=O)OCCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O"}, {"compound_id": 3237908, "pref_name": "MOSAPRAMINE", "inchikey": "PXUIZULXJVRBPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)", "smiles": "Clc1ccc2CCc3ccccc3N(CCCN4CCC5(CC4)N6CCCCC6NC5=O)c2c1"}, {"compound_id": 3442482, "pref_name": "5-TERT-BUTOXY-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "DVKMUFWFJZRDGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O3/c1-17(2,3)25-15-7-5-13(22(23)24)16-20(8-9-21(15)16)11-12-4-6-14(18)19-10-12/h4,6,10,15H,5,7-9,11H2,1-3H3", "smiles": "CC(C)(C)OC1CCC(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3249426, "pref_name": "N-[N-[(1,1-DIMETHYLETHOXY)CARBONYL]-L-ALANYL]-L-ALANINE", "inchikey": "BZNDDHWTEVCBAD-BQBZGAKWSA-N", "inchi": "InChI=1S/C11H20N2O5/c1-6(8(14)12-7(2)9(15)16)13-10(17)18-11(3,4)5/h6-7H,1-5H3,(H,12,14)(H,13,17)(H,15,16)/t6-,7-/m0/s1", "smiles": "C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(O)=O"}, {"compound_id": 3433549, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(Z)-KETOXIME N-O-(3\\\"-METHYL)BUTYL ETHER", "inchikey": "PVNGFTGBTBRPCK-NYSNFYRHSA-N", "inchi": "InChI=1S/C18H31NO/c1-14(2)11-13-20-19-16(4)9-10-17-15(3)8-7-12-18(17,5)6/h8-10,14,17H,7,11-13H2,1-6H3/b10-9+,19-16-", "smiles": "CC(C)CCO\\N=C(\\C)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3210502, "pref_name": "1-(4-METHOXYPHENYL)PENTAN-1-ONE", "inchikey": "HNHLNYCFOLMJHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-3-4-5-12(13)10-6-8-11(14-2)9-7-10/h6-9H,3-5H2,1-2H3", "smiles": "CCCCC(=O)c1ccc(OC)cc1"}, {"compound_id": 3193156, "pref_name": "SULISATIN", "inchikey": "URNFTLVCQLRCMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO9S2/c1-13-3-2-4-18-19(13)22-20(23)21(18,14-5-9-16(10-6-14)30-32(24,25)26)15-7-11-17(12-8-15)31-33(27,28)29/h2-12H,1H3,(H,22,23)(H,24,25,26)(H,27,28,29)", "smiles": "Cc1cccc2c1NC(=O)C2(c3ccc(O[S](O)(=O)=O)cc3)c4ccc(O[S](O)(=O)=O)cc4;[Na+].[Na+].Cc1cccc2c1NC(=O)C2(c3ccc(O[S]([O-])(=O)=O)cc3)c4ccc(O[S]([O-])(=O)=O)cc4"}, {"compound_id": 3202387, "pref_name": "CYCLOHEXANESULFONIC ACID, NONAFLUOROBIS(TRIFLUOROMETHYL)-, POTASSIUM SALT (1:1)", "inchikey": "XLDBMBOTMFUENJ-LWMBPPNESA-N", "inchi": "InChI=1S/C8HF15O3S.K/c9-1(7(18,19)20)2(8(21,22)23,27(24,25)26)4(12,13)6(16,17)5(14,15)3(1,10)11;/h(H,24,25,26);/q;+1/p-1", "smiles": "O=[S]([O-])(=O)C1(C(F)(C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F)C(F)(F)F.[K+]"}, {"compound_id": 3459697, "pref_name": "(E)-N'-BENZYLIDENE-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "BQJZEXIJNJEVFQ-DHRITJCHSA-N", "inchi": "InChI=1S/C20H15F3N4O/c21-20(22,23)15-8-4-9-16(12-15)26-18-17(10-5-11-24-18)19(28)27-25-13-14-6-2-1-3-7-14/h1-13H,(H,24,26)(H,27,28)/b25-13+", "smiles": "FC(F)(F)c1cccc(Nc2ncccc2C(=O)N\\N=C\\c3ccccc3)c1"}, {"compound_id": 3436182, "pref_name": "6-CHLORO-8-(MORPHOLINOMETHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "WOTMIZKGRNKPAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN2O5/c21-15-9-14(12-22-5-7-27-8-6-22)20-17(10-15)18(24)11-19(28-20)13-1-3-16(4-2-13)23(25)26/h1-4,9-11H,5-8,12H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3cc(Cl)cc(CN4CCOCC4)c3O2"}, {"compound_id": 3248578, "pref_name": "ALLYL METHYL TETRASULFIDE", "inchikey": "BHIKXWJMZCALEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8S4/c1-3-4-6-8-7-5-2/h3H,1,4H2,2H3", "smiles": "CSSSSCC=C"}, {"compound_id": 3222331, "pref_name": "1-CHLORO-2,2-DIMETHYLPROPANE", "inchikey": "JEKYMVBQWWZVHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Cl/c1-5(2,3)4-6/h4H2,1-3H3", "smiles": "CC(C)(C)CCl"}, {"compound_id": 3447639, "pref_name": "TEUSCORDINON", "inchikey": "XDLLWFPVEHRTIN-XHMIZYAZSA-N", "inchi": "InChI=1S/C20H20O6/c1-11-7-16(21)20-10-25-17(22)13(20)3-2-4-15(20)19(11)8-14(26-18(19)23)12-5-6-24-9-12/h3,5-6,9,11,14-15H,2,4,7-8,10H2,1H3/t11-,14+,15-,19-,20+/m1/s1", "smiles": "C[C@@H]1CC(=O)[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]14C[C@H](OC4=O)c5cocc5"}, {"compound_id": 3240779, "pref_name": "2-METHYLBUTYL 2-METHYLBUTYRATE", "inchikey": "PVYFCGRBIREQLL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3", "smiles": "O=C(OCC(C)CC)C(C)CC"}, {"compound_id": 3224152, "pref_name": "4,4,6-TRIMETHYL-2-[1-METHYL-2-[4-(1-METHYLETHYL)PHENYL]ETHYL]-1,3-DIOXANE", "inchikey": "HMBQDSPREBNWHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H30O2/c1-13(2)17-9-7-16(8-10-17)11-14(3)18-20-15(4)12-19(5,6)21-18/h7-10,13-15,18H,11-12H2,1-6H3", "smiles": "O1C(OC(C)(C)CC1C)C(C)CC2=CC=C(C=C2)C(C)C"}, {"compound_id": 3448480, "pref_name": "(Z)-(4-CHLOROPHENYL)(2-(PHENOXYMETHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "NRLVVFXPTQSIKP-LNVKXUELSA-N", "inchi": "InChI=1S/C21H18ClNO2/c1-24-23-21(16-11-13-18(22)14-12-16)20-10-6-5-7-17(20)15-25-19-8-3-2-4-9-19/h2-14H,15H2,1H3/b23-21-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2COc3ccccc3"}, {"compound_id": 2324625, "pref_name": "CH-1504", "inchikey": "NAWXUBYGYWOOIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N5O5/c1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17/h4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28)", "smiles": "C=C(CC(NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O"}, {"compound_id": 3222523, "pref_name": "PYRIDINE-2-CARBALDEHYDE OXIME", "inchikey": "MTFJSAGADRTKCI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H", "smiles": "ON=CC1=NC=CC=C1"}, {"compound_id": 3447335, "pref_name": "(1R,3S,4R,7Z,11S,12S)-3-HYDROXYDOLABELLA-7,18-DIEN-4,17-OLIDE", "inchikey": "SUTUDCPEQWVNQA-QQBOBMDFSA-N", "inchi": "InChI=1S/C20H30O3/c1-13(2)15-9-11-19(3)12-17(21)20(4)10-5-6-14(18(22)23-20)7-8-16(15)19/h6,15-17,21H,1,5,7-12H2,2-4H3/t15-,16+,17+,19-,20+/m1/s1", "smiles": "CC(=C)[C@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)CCC=C(CC[C@@H]12)C(=O)O3"}, {"compound_id": 3244127, "pref_name": "4-[5-(4-FLUOROPHENYL)-2-METHYLSULFINYL-1H-IMIDAZOL-4-YL]PYRIDIN-2-AMINE", "inchikey": "DEVKGTPEZICAAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13FN4OS/c1-22(21)15-19-13(9-2-4-11(16)5-3-9)14(20-15)10-6-7-18-12(17)8-10/h2-8H,1H3,(H2,17,18)(H,19,20)", "smiles": "CS(=O)c1nc(c2ccc(cc2)F)c(c2cc[nH]c(=N)c2)[nH]1"}, {"compound_id": 3240946, "pref_name": "TRIXYLYL PHOSPHATE", "inchikey": "LLPMAOBOEQFPRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3", "smiles": "Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1"}, {"compound_id": 3259020, "pref_name": "6-AMINO-4-HYDROXY-3-[(4-NITRO-2-SULPHOPHENYL)AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "LAYOWTLJFUTGSO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12N4O9S2/c17-9-2-1-8-5-14(31(27,28)29)15(16(21)11(8)6-9)19-18-12-4-3-10(20(22)23)7-13(12)30(24,25)26/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29)", "smiles": "O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C3C=C(N)C=CC3=CC2S(=O)(=O)O)C(=C1)S(=O)(=O)O"}, {"compound_id": 3435815, "pref_name": "5-(3,4-DIMETHOXY-BENZYL)-3-(2,4-DIMETHOXY-PHENYL)-4,5-DIHYDRO-ISOXAZOLE", "inchikey": "ADKYATGFGFOTNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO5/c1-22-14-6-7-16(19(12-14)24-3)17-11-15(26-21-17)9-13-5-8-18(23-2)20(10-13)25-4/h5-8,10,12,15H,9,11H2,1-4H3", "smiles": "COc1ccc(C2=NOC(Cc3ccc(OC)c(OC)c3)C2)c(OC)c1"}, {"compound_id": 3450623, "pref_name": "N-(4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL)-4-METHYLBENZENESULFONAMIDE", "inchikey": "PYZZKUNYNITRNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F4NO2S/c1-9-2-5-11(6-3-9)22(20,21)19-10-4-7-13(15)12(8-10)14(16,17)18/h2-8,19H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(F)c(c2)C(F)(F)F"}, {"compound_id": 3248103, "pref_name": "1-(3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-YL)PROPAN-1-ONE", "inchikey": "KCVALAPENKEXQL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O/c1-5-11(13)10-6-9(2)7-12(3,4)8-10/h6,10H,5,7-8H2,1-4H3", "smiles": "O=C(CC)C1C=C(C)CC(C)(C)C1"}, {"compound_id": 3458524, "pref_name": "(3-BROMO-PROPYL)-(6-METHYL-BENZOTHIAZOL-2-YL)-AMINE", "inchikey": "GFFUCWIZOMWJLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13BrN2S/c1-8-3-4-9-10(7-8)15-11(14-9)13-6-2-5-12/h3-4,7H,2,5-6H2,1H3,(H,13,14)", "smiles": "Cc1ccc2nc(NCCCBr)sc2c1"}, {"compound_id": 2128247, "pref_name": "SOLABEGRON", "inchikey": "LLDXOPKUNJTIRF-QFIPXVFZSA-N", "inchi": "InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1", "smiles": "O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1"}, {"compound_id": 3223531, "pref_name": "BENZENEACETAMIDE", "inchikey": "LSBDFXRDZJMBSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)", "smiles": "NC(=O)Cc1ccccc1"}, {"compound_id": 3224911, "pref_name": "1,2-DIBROMO-1,1,2-TRIFLUOROETHANE", "inchikey": "UREJNEBJDURREH-UHFFFAOYSA-N", "inchi": "InChI=1/C2HBr2F3/c3-1(5)2(4,6)7/h1H", "smiles": "FC(Br)C(F)(F)Br"}, {"compound_id": 3255457, "pref_name": "THIOFANOX", "inchikey": "FZSVSABTBYGOQH-XFFZJAGNSA-N", "inchi": "InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7-", "smiles": "CNC(=O)ON=C(CSC)C(C)(C)C"}, {"compound_id": 3453597, "pref_name": "(Z)-2,3,4-TRICHLORO-N-(OXAZOLIDIN-2-YLIDENE)ANILINE", "inchikey": "CMWGRXHRQUGWHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Cl3N2O/c10-5-1-2-6(8(12)7(5)11)14-9-13-3-4-15-9/h1-2H,3-4H2,(H,13,14)", "smiles": "Clc1ccc(\\N=C/2\\NCCO2)c(Cl)c1Cl"}, {"compound_id": 3224289, "pref_name": "2,3-DIMETHYLBUTANE", "inchikey": "ZFFMLCVRJBZUDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3", "smiles": "CC(C)C(C)C"}, {"compound_id": 3428285, "pref_name": "2-BENZYL-5-METHOXY-NAPHTHALEN-1-OL ", "inchikey": "LCJHJYAHVAYNBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O2/c1-20-17-9-5-8-16-15(17)11-10-14(18(16)19)12-13-6-3-2-4-7-13/h2-11,19H,12H2,1H3", "smiles": "COc1cccc2c(O)c(Cc3ccccc3)ccc12"}, {"compound_id": 3434164, "pref_name": "ETHYL 6-AMINOPHENAZINE-1-CARBOXYLATE", "inchikey": "NLOXVDKEUZDCTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O2/c1-2-20-15(19)9-5-3-7-11-13(9)17-12-8-4-6-10(16)14(12)18-11/h3-8H,2,16H2,1H3", "smiles": "CCOC(=O)c1cccc2nc3c(N)cccc3nc12"}, {"compound_id": 3252608, "pref_name": "2-(METHYLAMINO)ETHANOL, COMPOUND WITH SULPHUR DIOXIDE", "inchikey": "VWJYMLGDDUTABU-UHFFFAOYSA-N", "smiles": "O=S=O.CNCCO"}, {"compound_id": 3202886, "pref_name": "CARBAMIC ACID, (3-HYDROXYPHENYL)-, ETHYL ESTER", "inchikey": "KCLZXXMMEDEBMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c1-2-13-9(12)10-7-4-3-5-8(11)6-7/h3-6,11H,2H2,1H3,(H,10,12)", "smiles": "CCOC(=O)Nc1cccc(O)c1"}, {"compound_id": 3435204, "pref_name": "(5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOL-3-YL)METHYL 2,2,2-TRIFLUOROACETATE", "inchikey": "HYCNXXJFKKBRRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16Cl2F3N5O4/c1-10-6-11(22)7-13(18(32)27-2)16(10)29-19(33)15-8-12(9-35-20(34)21(24,25)26)30-31(15)17-14(23)4-3-5-28-17/h3-8H,9H2,1-2H3,(H,27,32)(H,29,33)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(COC(=O)C(F)(F)F)nn2c3ncccc3Cl"}, {"compound_id": 3207822, "pref_name": "MALONYLGENISTIN", "inchikey": "FRAUJUKWSKMNJY-RSEYPYQYSA-N", "inchi": "InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1", "smiles": "C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O"}, {"compound_id": 3450198, "pref_name": "(S)-ETHYL 2-(1,3-DIOXOISOINDOLIN-2-YLOXY)PROPANOATE", "inchikey": "KBBDZJBCADSKJB-QMMMGPOBSA-N", "inchi": "InChI=1S/C13H13NO5/c1-3-18-13(17)8(2)19-14-11(15)9-6-4-5-7-10(9)12(14)16/h4-8H,3H2,1-2H3/t8-/m0/s1", "smiles": "CCOC(=O)[C@H](C)ON1C(=O)c2ccccc2C1=O"}, {"compound_id": 3442358, "pref_name": "SODIUM O-METHYL(2,4-DICHLOROPHENOXYACETOXY)(2-CHLOROPHENYL)METHYLPHOSPHONATE", "inchikey": "LRUKSGFEFJGZHI-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H14Cl3O6P.Na/c1-23-26(21,22)16(11-4-2-3-5-12(11)18)25-15(20)9-24-14-7-6-10(17)8-13(14)19;/h2-8,16H,9H2,1H3,(H,21,22);/q;+1/p-1", "smiles": "[Na+].COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c2ccccc2Cl"}, {"compound_id": 3456049, "pref_name": "DIPHENETHYL ETHYL PHOSPHOROTHIONATE", "inchikey": "QGPVXOQVYHCHOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23O3PS/c1-2-19-22(23,20-15-13-17-9-5-3-6-10-17)21-16-14-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3", "smiles": "CCOP(=S)(OCCc1ccccc1)OCCc2ccccc2"}, {"compound_id": 3226998, "pref_name": "DIPROXADOL", "inchikey": "YIAHFLWLLVEPPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClNO4/c1-7-12(17)14(5-9(16)6-15)10-4-8(13)2-3-11(10)18-7/h2-4,7,9,15-16H,5-6H2,1H3", "smiles": "CC1Oc2ccc(Cl)cc2N(CC(O)CO)C1=O"}, {"compound_id": 3260013, "pref_name": "BUTENOLIDE", "inchikey": "HUSDLVGPEKVWAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO3/c1-4(8)7-5-2-3-6(9)10-5/h2-3,5H,1H3,(H,7,8)", "smiles": "CC(O)=NC1OC(=O)C=C1"}, {"compound_id": 3195560, "pref_name": "AZASERINE", "inchikey": "MZZGOOYMKKIOOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11)", "smiles": "NC(COC(=O)C=[N+]=[N-])C(O)=O"}, {"compound_id": 3253313, "pref_name": "7-OXO-7-PHENYLHEPTANOIC ACID", "inchikey": "DOQWHEUDAHLEPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c14-12(11-7-3-1-4-8-11)9-5-2-6-10-13(15)16/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16)", "smiles": "OC(=O)CCCCCC(=O)c1ccccc1"}, {"compound_id": 3441473, "pref_name": "(S)-ETHYL 2-(3-((6-CHLOROPYRIDIN-3-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)-4-METHYLPENTANOATE", "inchikey": "BWINVJWLQHGPCH-AWEZNQCLSA-N", "inchi": "InChI=1S/C17H25ClN6O4/c1-4-28-16(25)14(7-12(2)3)23-10-20-17(21-24(26)27)22(11-23)9-13-5-6-15(18)19-8-13/h5-6,8,12,14H,4,7,9-11H2,1-3H3,(H,20,21)/t14-/m0/s1", "smiles": "CCOC(=O)[C@H](CC(C)C)N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1"}, {"compound_id": 3228252, "pref_name": "CINCHONINIC ACID, 3-HYDROXY-", "inchikey": "MXNVEJDRXSFZQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO3/c12-8-5-11-7-4-2-1-3-6(7)9(8)10(13)14/h1-5,12H,(H,13,14)", "smiles": "OC(=O)c1c(O)cnc2c1cccc2"}, {"compound_id": 3427385, "pref_name": "4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULEN-1-ONE", "inchikey": "FRCNLKVXRALXMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3O/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)", "smiles": "CC1Cn2c(O)nc3cc(Cl)cc(CN1CC=C(C)C)c23"}, {"compound_id": 3257519, "pref_name": "ROQUINIMEX", "inchikey": "SGOOQMRIPALTEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3", "smiles": "CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1"}, {"compound_id": 3243081, "pref_name": "PENTABROMOETHANE", "inchikey": "OGVPXEPSTZMAFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HBr5/c3-1(4)2(5,6)7/h1H", "smiles": "BrC(Br)C(Br)(Br)Br"}, {"compound_id": 3455708, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((4-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "NPFKZQFYWWZWIG-HZHRSRAPSA-N", "inchi": "InChI=1S/C17H16F3N3O3/c1-21-16(24)15(23-25-2)13-6-4-3-5-11(13)10-26-14-9-12(7-8-22-14)17(18,19)20/h3-9H,10H2,1-2H3,(H,21,24)/b23-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(ccn2)C(F)(F)F"}, {"compound_id": 3211345, "pref_name": "2-((2-CHLORO-1-OXOETHYL)AMINO)ETHYL ACETATE", "inchikey": "VQBLXJYMFADQHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10ClNO3/c1-5(9)11-3-2-8-6(10)4-7/h2-4H2,1H3,(H,8,10)", "smiles": "CC(=O)OCCNC(=O)CCl"}, {"compound_id": 3260694, "pref_name": "BIS(VINYLSULPHONYLMETHYL) ETHER", "inchikey": "KAMCBFNNGGVPPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O5S2/c1-3-12(7,8)5-11-6-13(9,10)4-2/h3-4H,1-2,5-6H2", "smiles": "C=CS(=O)(=O)COCS(=O)(=O)C=C"}, {"compound_id": 3241480, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 5-AMINO-4-HYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]-", "inchikey": "ZZDLYKYIGJOAOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4O10S2/c17-10-6-9(31(25,26)27)3-7-4-13(32(28,29)30)15(16(22)14(7)10)19-18-11-5-8(20(23)24)1-2-12(11)21/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30)", "smiles": "Nc1cc(cc2C=C(C(=NNc3cc(ccc3O)[N+]([O-])=O)C(=O)c12)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3247247, "pref_name": "CALCIUM ZINC STEARATE", "inchikey": "HENMSNJYDGNBMU-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H36O2.Ca.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2-17H2,1H3,(H,19,20);;/q;2*+2/p-1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2].[Zn+2]"}, {"compound_id": 2319310, "pref_name": "BMS-387032", "inchikey": "OUSFTKFNBAZUKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)", "smiles": "CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1"}, {"compound_id": 3434808, "pref_name": "2,5-THIOPHENEDINITRILE", "inchikey": "MYINLNBRJVGINA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2N2S/c7-3-5-1-2-6(4-8)9-5/h1-2H", "smiles": "N#Cc1ccc(C#N)s1"}, {"compound_id": 3217507, "pref_name": "N-(3-ACETYL-5-FLUORO-2-HYDROXYPHENYL)-1H-TETRAZOLE-5-CARBOXAMIDE", "inchikey": "BKAPZKSRERAYQD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8FN5O3/c1-4(17)6-2-5(11)3-7(8(6)18)12-10(19)9-13-15-16-14-9/h2-3,18H,1H3,(H,12,19)(H,13,14,15,16)", "smiles": "O=C(NC1=CC(F)=CC(C(=O)C)=C1O)C2=NN=NN2"}, {"compound_id": 3199922, "pref_name": "2',5-DICHLORO-2-HYDROXYBENZOPHENONE", "inchikey": "OSXVZDOVYCTYCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2O2/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7,16H", "smiles": "Oc1c(cc(Cl)cc1)C(=O)c1ccccc1Cl"}, {"compound_id": 3451515, "pref_name": "4-BROMOPHENYL 2-(1-BENZOFURAN-2-YL)QUINOLINE-4-CARBOXYLATE", "inchikey": "VUIVOOLFVDVRQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14BrNO3/c25-16-9-11-17(12-10-16)28-24(27)19-14-21(26-20-7-3-2-6-18(19)20)23-13-15-5-1-4-8-22(15)29-23/h1-14H", "smiles": "Brc1ccc(OC(=O)c2cc(nc3ccccc23)c4oc5ccccc5c4)cc1"}, {"compound_id": 3432580, "pref_name": "N5-BENZYL-3-((4-CHLOROPHENYLTHIO)METHYL)-N4-ISOPENTYLISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "KXFVPWVZNZEIDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26ClN3O3S/c1-16(2)12-13-26-23(29)21-20(15-32-19-10-8-18(25)9-11-19)28-31-22(21)24(30)27-14-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3,(H,26,29)(H,27,30)", "smiles": "CC(C)CCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3211981, "pref_name": "5-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)METHYLAMINO]PHENYL]AZO]-2-[2-(4-NITRO-2-SULPHOPHENYL)VINYL]BENZENESULPHONIC ACID", "inchikey": "MUBJAVMBRZLRST-WMVRFGQPSA-N", "inchi": "InChI=1/C24H17Cl2N7O8S2/c25-23-28-22(29-24(26)30-23)13-27-16-6-8-17(9-7-16)31-32-18-5-3-14(20(11-18)42(36,37)38)1-2-15-4-10-19(33(34)35)12-21(15)43(39,40)41/h1-12,27H,13H2,(H,36,37,38)(H,39,40,41)", "smiles": "O=[N+]([O-])C1=CC=C(C=CC2=CC=C(N=NC3=CC=C(C=C3)NCC=4N=C(Cl)N=C(Cl)N4)C=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O"}, {"compound_id": 3225411, "pref_name": "DISODIUM 4,4'-BIS[[4,6-BIS[BIS(2-HYDROXYETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "JASSZWULUSJCFH-SEPHDYHBSA-L", "inchi": "InChI=1/C36H52N12O14S2.2Na/c49-15-7-45(8-16-50)33-39-31(40-34(43-33)46(9-17-51)10-18-52)37-27-5-3-25(29(23-27)63(57,58)59)1-2-26-4-6-28(24-30(26)64(60,61)62)38-32-41-35(47(11-19-53)12-20-54)44-36(42-32)48(13-21-55)14-22-56;;/h1-6,23-24,49-56H,7-22H2,(H,57,58,59)(H,60,61,62)(H,37,39,40,43)(H,38,41,42,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC=3N=C(N=C(N3)N(CCO)CCO)N(CCO)CCO)NC=4N=C(N=C(N4)N(CCO)CCO)N(CCO)CCO"}, {"compound_id": 3225768, "pref_name": "TETRAETHYLUREA", "inchikey": "UWHSPZZUAYSGTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20N2O/c1-5-10(6-2)9(12)11(7-3)8-4/h5-8H2,1-4H3", "smiles": "CCN(CC)C(=O)N(CC)CC"}, {"compound_id": 3232248, "pref_name": "2,3,6-TRIMETHYLNAPHTHALENE", "inchikey": "UNBZRJCHIWTUHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-9-4-5-12-7-10(2)11(3)8-13(12)6-9/h4-8H,1-3H3", "smiles": "Cc1cc2c(cc1)cc(C)c(C)c2"}, {"compound_id": 3246488, "pref_name": "TETRAETHYLENE GLYCOL DIACRYLATE", "inchikey": "HCLJOFJIQIJXHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O7/c1-3-13(15)20-11-9-18-7-5-17-6-8-19-10-12-21-14(16)4-2/h3-4H,1-2,5-12H2", "smiles": "C=CC(=O)OCCOCCOCCOCCOC(=O)C=C"}, {"compound_id": 3439704, "pref_name": "2-HYDROXY-N-(3-MERCAPTO-5-(NAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZAMIDE", "inchikey": "DLUGUYHEDQKWHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4O2S/c24-16-11-4-3-9-15(16)18(25)22-23-17(20-21-19(23)26)14-10-5-7-12-6-1-2-8-13(12)14/h1-11,24H,(H,21,26)(H,22,25)", "smiles": "Oc1ccccc1C(=O)Nn2c(S)nnc2c3cccc4ccccc34"}, {"compound_id": 3449306, "pref_name": "4-(4-CHLORO-2-ETHOXYPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "CGXZZYPQYWPZOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClF2NO2/c1-2-22-15-8-10(18)6-7-11(15)14-9-23-17(21-14)16-12(19)4-3-5-13(16)20/h3-8,14H,2,9H2,1H3", "smiles": "CCOc1cc(Cl)ccc1C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3441821, "pref_name": "4-BROMO-5-(1-(OXIRAN-2-YLMETHYL)-1H-INDOL-3-YL)OXAZOLE", "inchikey": "VNIBEPVUIVNNMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrN2O2/c15-14-13(19-8-16-14)11-6-17(5-9-7-18-9)12-4-2-1-3-10(11)12/h1-4,6,8-9H,5,7H2", "smiles": "Brc1ncoc1c2cn(CC3CO3)c4ccccc24"}, {"compound_id": 3453451, "pref_name": "PROPYL 3-(4-CHLOROPHENYL)ACRYLATE", "inchikey": "SBWPYEWHUVNRIP-VMPITWQZSA-N", "inchi": "InChI=1S/C12H13ClO2/c1-2-9-15-12(14)8-5-10-3-6-11(13)7-4-10/h3-8H,2,9H2,1H3/b8-5+", "smiles": "CCCOC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3211841, "pref_name": "JACOBINE", "inchikey": "IAPHXJRHXBQDQJ-WKMWQDDRSA-N", "inchi": "InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1", "smiles": "C[C@@H]1O[C@@]11C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23"}, {"compound_id": 3439922, "pref_name": "TOLUENE-4-SULFONIC ACID 4-[BIS-(4-METHYL-BENZYL)-AMINO]-PHENYL ESTER", "inchikey": "BUYGVQVWNUKXLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29NO3S/c1-22-4-10-25(11-5-22)20-30(21-26-12-6-23(2)7-13-26)27-14-16-28(17-15-27)33-34(31,32)29-18-8-24(3)9-19-29/h4-19H,20-21H2,1-3H3", "smiles": "Cc1ccc(CN(Cc2ccc(C)cc2)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)cc1"}, {"compound_id": 3218192, "pref_name": "METHYL 4,5-DIMETHOXYANTHRANILATE", "inchikey": "QQFHCCQSCQBKBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4/c1-13-8-4-6(10(12)15-3)7(11)5-9(8)14-2/h4-5H,11H2,1-3H3", "smiles": "COC(=O)c1c(N)cc(OC)c(OC)c1"}, {"compound_id": 3445850, "pref_name": "1-(2-CHLOROPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)UREA", "inchikey": "MLFIEKGCPKQYRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3OS/c19-13-7-3-4-8-14(13)20-17(23)22-18-21-16-12-6-2-1-5-11(12)9-10-15(16)24-18/h1-10H,(H2,20,21,22,23)", "smiles": "Clc1ccccc1NC(=O)Nc2nc3c(ccc4ccccc34)s2"}, {"compound_id": 3456780, "pref_name": "2-METHOXY-5-(3-PHENOXY-PHENYL)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "IVKFRLBPYHZGFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16NO3PS/c1-17-20(21)16-11-15(19-20)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H,16,21)", "smiles": "COP1(=S)NCC(O1)c2cccc(Oc3ccccc3)c2"}, {"compound_id": 3227818, "pref_name": "CHLORAMPHENICOL STEARATE", "inchikey": "IDWDXHQLOMJDRU-XNMGPUDCSA-N", "inchi": "InChI=1S/C29H46Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(34)39-22-25(32-29(36)28(30)31)27(35)23-18-20-24(21-19-23)33(37)38/h18-21,25,27-28,35H,2-17,22H2,1H3,(H,32,36)/t25-,27-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3203019, "pref_name": "AVE8923", "inchikey": "IFWLUOOAWLUBQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26BrFN2O2S/c1-3-10-27-21-18(22)13(2)19(28-21)20(26)25-8-6-15(7-9-25)16-11-14(12-24)4-5-17(16)23/h4-5,11,15H,3,6-10,12,24H2,1-2H3", "smiles": "CCCOC1=C(C(=C(S1)C(=O)N2CCC(CC2)C3=C(C=CC(=C3)CN)F)C)Br"}, {"compound_id": 2127182, "pref_name": "LEVAMISOLE", "inchikey": "HLFSDGLLUJUHTE-SNVBAGLBSA-N", "inchi": "InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1", "smiles": "c1ccc([C@H]2CN3CCSC3=N2)cc1"}, {"compound_id": 3221081, "pref_name": "5-CHLOROVALERONITRILE", "inchikey": "JSAWFGSXRPCFSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8ClN/c6-4-2-1-3-5-7/h1-4H2", "smiles": "ClCCCCC#N"}, {"compound_id": 3218342, "pref_name": "TRIS[2-(2-BUTOXYETHOXY)ETHYL] PHOSPHATE", "inchikey": "YETJDUSSMZWBME-UHFFFAOYSA-N", "inchi": "InChI=1/C24H51O10P/c1-4-7-10-26-13-16-29-19-22-32-35(25,33-23-20-30-17-14-27-11-8-5-2)34-24-21-31-18-15-28-12-9-6-3/h4-24H2,1-3H3", "smiles": "O=P(OCCOCCOCCCC)(OCCOCCOCCCC)OCCOCCOCCCC"}, {"compound_id": 3431738, "pref_name": "7,8,9,10-TETRAHYDROAZEPINO[2,1-B]QUINAZOLIN-12(6H)-ONE ", "inchikey": "HTLIIBRHXAULMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13/h3-4,6-7H,1-2,5,8-9H2", "smiles": "O=C1N2CCCCCC2=Nc3ccccc13"}, {"compound_id": 3243667, "pref_name": "2-METHYL-4-(2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL)BUTANAL", "inchikey": "ACVNYUMGXUDACR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O/c1-11-7-5-9-14(3,4)13(11)12(2)8-6-10-15/h7,10,12-13H,5-6,8-9H2,1-4H3", "smiles": "CC(CCC=O)C1C(C)=CCCC1(C)C"}, {"compound_id": 3219529, "pref_name": "DIMETHYLPHOSPHINIC ACID", "inchikey": "GOJNABIZVJCYFL-UHFFFAOYSA-N", "inchi": "InChI=1/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)", "smiles": "O=P(O)(C)C"}, {"compound_id": 3438603, "pref_name": "8-((12-(5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOXY)DODECYL)OXY)-2-METHYLQUINOLINE", "inchikey": "QSWBHLBRFCYLDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H38Cl3NO3/c1-25-15-16-26-13-12-14-32(34(26)38-25)39-21-10-8-6-4-2-3-5-7-9-11-22-40-33-24-28(36)18-20-31(33)41-30-19-17-27(35)23-29(30)37/h12-20,23-24H,2-11,21-22H2,1H3", "smiles": "Cc1ccc2cccc(OCCCCCCCCCCCCOc3cc(Cl)ccc3Oc4ccc(Cl)cc4Cl)c2n1"}, {"compound_id": 3195997, "pref_name": "7\u0391-HYDROXYTESTOSTERONE", "inchikey": "RNCGWYKXAJCOLD-JUKXBMAYSA-N", "inchi": "InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1", "smiles": "O=C3C=C2CC(O)C1C4C(C)(CCC1C2(C)CC3)C(O)CC4"}, {"compound_id": 3222556, "pref_name": "PROTOPSEUDOHYPERICIN", "inchikey": "QFAPJWSQKUFHAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H18O9/c1-9-2-11-19(13(32)3-9)29(38)25-17(36)6-15(34)23-24-16(35)7-18(37)26-28(24)22(21(11)27(23)25)12-4-10(8-31)5-14(33)20(12)30(26)39/h2-7,31-37H,8H2,1H3", "smiles": "CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C3=C1C2=C1C2=C(C(O)=CC(CO)=C2)C(=O)C2=C(O)C=C(O)C3=C12"}, {"compound_id": 3212252, "pref_name": "2-PROPYLVALERALDEHYDE", "inchikey": "BAUHZKXBGXCLBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-3-5-8(7-9)6-4-2/h7-8H,3-6H2,1-2H3", "smiles": "CCCC(CCC)C=O"}, {"compound_id": 3444392, "pref_name": "(R)-4,4'-(2,3-DIMETHYLBUT-1-ENE-1,4-DIYL)BIS(2-METHOXYPHENOL)", "inchikey": "OPAORDVBZRVVNQ-RNQWEJQRSA-N", "inchi": "InChI=1S/C20H24O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-9,11-12,14,21-22H,10H2,1-4H3/b13-9-/t14-/m1/s1", "smiles": "COc1cc(C[C@@H](C)\\C(=C/c2ccc(O)c(OC)c2)\\C)ccc1O"}, {"compound_id": 3429249, "pref_name": "7-(HEXYLOXY)-4,5-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]QUINOLINE ", "inchikey": "SEEDXQCFKTURDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O/c1-2-3-4-5-10-20-14-7-8-15-13(11-14)6-9-16-18-17-12-19(15)16/h7-8,11-12H,2-6,9-10H2,1H3", "smiles": "CCCCCCOc1ccc2c(CCc3nncn23)c1"}, {"compound_id": 3216949, "pref_name": "SODIUM 4-[4-[(2,5-DIMETHYLPHENYL)AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "LJGSBOIUDBSDPI-UHFFFAOYSA-M", "inchi": "InChI=1/C18H18N4O4S.Na/c1-11-4-5-12(2)16(10-11)19-20-17-13(3)21-22(18(17)23)14-6-8-15(9-7-14)27(24,25)26;/h4-10,17H,1-3H3,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2C)C)C3=CC=C(C=C3)S(=O)(=O)[O-]"}, {"compound_id": 3202088, "pref_name": "C12, 8 EO CARBOXYMETHYLATED ACID", "inchikey": "ISPNUOQSSWUSKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O10/c1-2-3-4-5-6-7-8-9-10-11-12-31-13-14-32-15-16-33-17-18-34-19-20-35-21-22-36-23-24-37-25-26-38-27-28(29)30/h2-27H2,1H3,(H,29,30)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3258311, "pref_name": "1,2,3,7,9-PENTACHLORODIBENZO-P-DIOXIN", "inchikey": "UAOYHTXYVWEPIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-1-6(15)11-7(2-4)18-8-3-5(14)9(16)10(17)12(8)19-11/h1-3H", "smiles": "ClC1=CC(Cl)=C2OC3=C(OC2=C1)C=C(Cl)C(Cl)=C3Cl"}, {"compound_id": 3220841, "pref_name": "ISOTRIDECYL UNDECYL PHTHALATE", "inchikey": "UDIHATRCBULOKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H54O4/c1-4-5-6-7-8-10-13-16-21-26-35-31(33)29-24-19-20-25-30(29)32(34)36-27-22-17-14-11-9-12-15-18-23-28(2)3/h19-20,24-25,28H,4-18,21-23,26-27H2,1-3H3", "smiles": "CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3459511, "pref_name": "N6-(4-(2,4-DIMETHYLQUINOLIN-6-YLAMINO)-6-(METHYLTHIO)-1,3,5-TRIAZIN-2-YL)-2-METHYLQUINOLINE-4,6-DIAMINE", "inchikey": "KUANWRVFELXPFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N8S/c1-13-9-14(2)27-21-7-5-16(11-18(13)21)29-23-31-24(33-25(32-23)34-4)30-17-6-8-22-19(12-17)20(26)10-15(3)28-22/h5-12H,1-4H3,(H2,26,28)(H2,29,30,31,32,33)", "smiles": "CSc1nc(Nc2ccc3nc(C)cc(C)c3c2)nc(Nc4ccc5nc(C)cc(N)c5c4)n1"}, {"compound_id": 3454812, "pref_name": "5,7-DIFLUORO-1,1-DIMETHYL-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "NBAFASLLENWSII-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14F2/c1-12(2)5-3-4-9-10(12)6-8(13)7-11(9)14/h6-7H,3-5H2,1-2H3", "smiles": "CC1(C)CCCc2c(F)cc(F)cc12"}, {"compound_id": 2124405, "pref_name": "KETOPROFEN", "inchikey": "DKYWVDODHFEZIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)", "smiles": "CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1"}, {"compound_id": 3205766, "pref_name": "1,2,3,6,8,9-HEXACHLORODIBENZOFURAN", "inchikey": "WLGQZUOHEXTWFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-3-1-5(15)12-8(9(3)16)7-6(19-12)2-4(14)10(17)11(7)18/h1-2H", "smiles": "ClC1=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1"}, {"compound_id": 3242729, "pref_name": "2-(DIPHENYLAMINO)-5-[(3-ETHYL-3H-BENZOXAZOL-2-YLIDENE)ETHYLIDENE]THIAZOL-4(5H)-ONE", "inchikey": "ITFOFRBMZFRAFD-UHFFFAOYSA-N", "inchi": "InChI=1/C26H21N3O2S/c1-2-28-21-15-9-10-16-22(21)31-24(28)18-17-23-25(30)27-26(32-23)29(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18H,2H2,1H3", "smiles": "O=C1N=C(SC1=CC=C2OC=3C=CC=CC3N2CC)N(C=4C=CC=CC4)C=5C=CC=CC5"}, {"compound_id": 3227498, "pref_name": "BUTALAMINE", "inchikey": "VYWQZAARVNRSTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)", "smiles": "CCCCN(CCCC)CCNc1nc(no1)-c1ccccc1"}, {"compound_id": 3195767, "pref_name": "8-DESMETHOXY-8-FLUORO MOXIFLOXACIN", "inchikey": "WEXQOLCYKFJAJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F2N3O3/c21-14-6-12-17(25(11-3-4-11)8-13(19(12)26)20(27)28)16(22)18(14)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28)", "smiles": "OC(=O)c1cn(C2CC2)c2c(F)c(N3CC4CCCNC4C3)c(F)cc2c1=O"}, {"compound_id": 3428040, "pref_name": "1-PHENETHYL-3-(PYRIDIN-2-YL)THIOUREA ", "inchikey": "GVKFCKWGWXJWMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3S/c18-14(17-13-8-4-5-10-15-13)16-11-9-12-6-2-1-3-7-12/h1-8,10H,9,11H2,(H2,15,16,17,18)", "smiles": "S=C(NCCc1ccccc1)Nc2ccccn2"}, {"compound_id": 3200767, "pref_name": "OCTAHYDRO-5,5-DIMETHYLNAPHTHALENE-2-CARBALDEHYDE", "inchikey": "OOLNKKHZTVAGAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-13(2)7-3-4-11-8-10(9-14)5-6-12(11)13/h4,9-10,12H,3,5-8H2,1-2H3", "smiles": "CC1(C)CCC=C2CC(CCC12)C=O"}, {"compound_id": 3237535, "pref_name": "4-ISOPROPOXYDIPHENYLAMINE", "inchikey": "CVVFFUKULYKOJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO/c1-12(2)17-15-10-8-14(9-11-15)16-13-6-4-3-5-7-13/h3-12,16H,1-2H3", "smiles": "CC(C)Oc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3444265, "pref_name": "9-(BENZO[D][1,3]DIOXOL-5-YL)-4-(3-BROMOPROPOXY)-6,7-DIMETHOXYNAPHTHO[2,3-C]FURAN-1(3H)-ONE", "inchikey": "OOBXLNDIDJCBOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21BrO7/c1-27-18-9-14-15(10-19(18)28-2)23(29-7-3-6-25)16-11-30-24(26)22(16)21(14)13-4-5-17-20(8-13)32-12-31-17/h4-5,8-10H,3,6-7,11-12H2,1-2H3", "smiles": "COc1cc2c(OCCCBr)c3COC(=O)c3c(c4ccc5OCOc5c4)c2cc1OC"}, {"compound_id": 3243241, "pref_name": "13-HETE", "inchikey": "SAKQICHVWOJSNI-BWWNDVLWSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-10-13-16-19(21)17-14-11-8-6-5-7-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b8-6-,9-7-,16-13-,17-14-", "smiles": "CCCCC/C=CC(/C=CC/C=CC/C=CCCCC(=O)O)O"}, {"compound_id": 3430494, "pref_name": "5,7-DIMETHOXY-2-METHYL-4H-CHROMEN-4-ONE ", "inchikey": "ARFUTALOPVWOBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O4/c1-7-4-9(13)12-10(15-3)5-8(14-2)6-11(12)16-7/h4-6H,1-3H3", "smiles": "COc1cc(OC)c2C(=O)C=C(C)Oc2c1"}, {"compound_id": 3213967, "pref_name": "SODIUM 2,5-DICHLORO-4-[4,5-DIHYDRO-3-METHYL-4-[[4-[(P-TOLYLSULPHONYL)OXY]PHENYL]AZO]-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "BEZDDGZIPYRWAX-UHFFFAOYSA-M", "inchi": "InChI=1/C23H18Cl2N4O7S2.Na/c1-13-3-9-17(10-4-13)38(34,35)36-16-7-5-15(6-8-16)26-27-22-14(2)28-29(23(22)30)20-11-19(25)21(12-18(20)24)37(31,32)33;/h3-12,22H,1-2H3,(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(OS(=O)(=O)C3=CC=C(C=C3)C)C=C2)C4=CC(Cl)=C(C=C4Cl)S(=O)(=O)[O-]"}, {"compound_id": 3228560, "pref_name": "2-AMINO-2-PHENYLBUTANOIC ACID", "inchikey": "UBXUDSPYIGPGGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-10(11,9(12)13)8-6-4-3-5-7-8/h3-7H,2,11H2,1H3,(H,12,13)", "smiles": "CCC(N)(C(O)=O)c1ccccc1"}, {"compound_id": 3450258, "pref_name": "4-PHENYL-1H-BENZO[D][1,2]OXAZINE", "inchikey": "MWLKKCRDRIEGLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO/c1-2-6-11(7-3-1)14-13-9-5-4-8-12(13)10-16-15-14/h1-9H,10H2", "smiles": "C1ON=C(c2ccccc2)c3ccccc13"}, {"compound_id": 3443289, "pref_name": "3-BENZYL-2-(4-METHYLSULFONYLPHENYL)-1,3-OXAZOLIDINE 4(5H)-ONE", "inchikey": "JBTXKNFEDYAWGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO4S/c1-23(20,21)15-9-7-14(8-10-15)17-18(16(19)12-22-17)11-13-5-3-2-4-6-13/h2-10,17H,11-12H2,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)C2OCC(=O)N2Cc3ccccc3"}, {"compound_id": 3260548, "pref_name": "[2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-OXOETHYL] 2-IODOBENZOATE", "inchikey": "MZNJCUWTHLMYKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13IO5/c18-13-4-2-1-3-12(13)17(20)23-10-14(19)11-5-6-15-16(9-11)22-8-7-21-15/h1-6,9H,7-8,10H2", "smiles": "Ic1ccccc1C(=O)OCC(=O)c1ccc2OCCOc2c1"}, {"compound_id": 3455372, "pref_name": "N-(2-BROMO-4-(1,1,2,2-TETRAFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "BCSMGDHJCBWPDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9BrF6N2O4S/c17-8-6-7(30(28,29)16(22,23)14(20)21)4-5-11(8)24-15(27)25-13(26)12-9(18)2-1-3-10(12)19/h1-6,14H,(H2,24,25,26,27)", "smiles": "FC(F)C(F)(F)S(=O)(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Br)c1"}, {"compound_id": 3196923, "pref_name": "4-(ISOPROPYL)-1-METHYLCYCLOHEX-3-EN-1-YL ACETATE", "inchikey": "HTFJGCGGTGREIF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5,9H,6-8H2,1-4H3", "smiles": "O=C(OC1(C)CC=C(CC1)C(C)C)C"}, {"compound_id": 3439630, "pref_name": "N-(7-CYANO-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO)-1H-PYRROLIZIN-6-YL)BENZAMIDE", "inchikey": "AHGZIGJOVNJVDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O3/c20-13-15-16-7-4-8-23(16)19(25,22-9-11-26-12-10-22)17(15)21-18(24)14-5-2-1-3-6-14/h1-3,5-6,17,25H,4,7-12H2,(H,21,24)", "smiles": "OC1(C(NC(=O)c2ccccc2)C(=C3CCCN13)C#N)N4CCOCC4"}, {"compound_id": 3428041, "pref_name": "1-(5-CHLORO-PYRIDIN-2-YL)-3-[2-(3-CYANO-2,6-DIFLUORO-PHENYL)-ETHYL]-THIOUREA ", "inchikey": "OZXHOQRXBCCXFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClF2N4S/c16-10-2-4-13(21-8-10)22-15(23)20-6-5-11-12(17)3-1-9(7-19)14(11)18/h1-4,8H,5-6H2,(H2,20,21,22,23)", "smiles": "Fc1ccc(C#N)c(F)c1CC\\N=C(/S)\\Nc2ccc(Cl)cn2"}, {"compound_id": 3223075, "pref_name": "[SER7]MC-LR", "inchikey": "PWCXBLSMFHTSOU-GUMWKJIBSA-N", "inchi": "InChI=1S/C48H74N10O13/c1-25(2)21-35-44(65)58-39(47(69)70)29(6)41(62)55-33(15-12-20-51-48(49)50)43(64)54-32(17-16-26(3)22-27(4)37(71-8)23-31-13-10-9-11-14-31)28(5)40(61)56-34(46(67)68)18-19-38(60)53-36(24-59)45(66)52-30(7)42(63)57-35/h9-11,13-14,16-17,22,25,27-30,32-37,39,59H,12,15,18-21,23-24H2,1-8H3,(H,52,66)(H,53,60)(H,54,64)(H,55,62)(H,56,61)(H,57,63)(H,58,65)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,26-22+/t27-,28-,29-,30+,32-,33-,34+,35-,36-,37-,39+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3211319, "pref_name": "2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTANE-1-THIOL", "inchikey": "YHBWJJQAGNYITO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18S/c1-7-4-5-8-6-10(7,11)9(8,2)3/h7-8,11H,4-6H2,1-3H3", "smiles": "SC12CC(CCC1C)C2(C)C"}, {"compound_id": 3220185, "pref_name": "3-[2-(2-AMINO-4,5-DIMETHOXYPHENYL)DIAZENYL]-4-METHOXYBENZENESULFONIC ACID", "inchikey": "QPXARUUEZQDAGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O6S/c1-22-13-5-4-9(25(19,20)21)6-12(13)18-17-11-8-15(24-3)14(23-2)7-10(11)16/h4-8H,16H2,1-3H3,(H,19,20,21)", "smiles": "COc1ccc(cc1N=Nc1cc(OC)c(OC)cc1[NH3+])S([O-])(=O)=O"}, {"compound_id": 3237038, "pref_name": "2-((4-AMINO-3,5-DIETHYLPHENYL)METHYL)-4-((4-AMINOPHENYL)METHYL)ANILINE", "inchikey": "OBHZIYINRONOGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N3/c1-3-19-13-18(14-20(4-2)24(19)27)15-21-12-17(7-10-23(21)26)11-16-5-8-22(25)9-6-16/h5-10,12-14H,3-4,11,15,25-27H2,1-2H3", "smiles": "CCc1cc(Cc2c(N)ccc(Cc3ccc(N)cc3)c2)cc(CC)c1N"}, {"compound_id": 3202027, "pref_name": "NORFENTANYL", "inchikey": "PMCBDBWCQQBSRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3", "smiles": "CCC(=O)N(C1CCNCC1)C2=CC=CC=C2"}, {"compound_id": 3203154, "pref_name": "C12 ALCOHOL, PREDOMINATELY LINEAR 23 EO", "inchikey": "IEQAICDLOKRSRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C58H118O24/c1-2-3-4-5-6-7-8-9-10-11-13-60-15-17-62-19-21-64-23-25-66-27-29-68-31-33-70-35-37-72-39-41-74-43-45-76-47-49-78-51-53-80-55-57-82-58-56-81-54-52-79-50-48-77-46-44-75-42-40-73-38-36-71-34-32-69-30-28-67-26-24-65-22-20-63-18-16-61-14-12-59/h59H,2-58H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3211623, "pref_name": "MEBENOSIDE", "inchikey": "MYVXMYUGQJQBIV-OYDXEKDZSA-N", "inchi": "InChI=1S/C28H32O6/c1-30-28-25(29)27(33-19-23-15-9-4-10-16-23)26(34-28)24(32-18-22-13-7-3-8-14-22)20-31-17-21-11-5-2-6-12-21/h2-16,24-29H,17-20H2,1H3/t24-,25-,26-,27-,28?/m1/s1", "smiles": "COC1O[C@H]([C@@H](COCc2ccccc2)OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1O"}, {"compound_id": 3215212, "pref_name": "2-ETHOXYNAPHTHALEN-1-AMINE", "inchikey": "TUOWYJFPLMIKCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO/c1-2-14-11-8-7-9-5-3-4-6-10(9)12(11)13/h3-8H,2,13H2,1H3", "smiles": "CCOc1ccc2ccccc2c1N"}, {"compound_id": 3228292, "pref_name": "DIMETHYLOCTADECYL[2-(OCTADECYLOXY)-2-OXOETHYL]AMMONIUM CHLORIDE", "inchikey": "ZNPSVTJRCXWFHZ-UHFFFAOYSA-M", "inchi": "InChI=1/C40H82NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(3,4)39-40(42)43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-39H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCCCCCCCCCCCCCCCCCC)C[N+](C)(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3252162, "pref_name": "(1S-ENDO)-3,3-DIMETHYLBICYCLO[2.2.1]HEPTANE-2-METHANOL", "inchikey": "GICBKEFIACFATK-UEJVZZJDSA-N", "inchi": "InChI=1/C10H18O/c1-10(2)8-4-3-7(5-8)9(10)6-11/h7-9,11H,3-6H2,1-2H3", "smiles": "CC1(C)C2CC[C@@H](C2)C1CO"}, {"compound_id": 3251114, "pref_name": "(3E)-UNDECA-1,3-DIEN-5-YNE", "inchikey": "VJCOQIJZYGQPKM-FNORWQNLSA-N", "inchi": "InChI=1S/C11H16/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7H,1,4,6,8,10H2,2H3/b7-5+", "smiles": "CCCCCC#CC=CC=C"}, {"compound_id": 3438042, "pref_name": "4-(4-BROMOPHENYL)-6-OXO-2-(PENTYLTHIO)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "GGKUANWCHJPTAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16BrN3OS/c1-2-3-4-9-22-16-19-14(13(10-18)15(21)20-16)11-5-7-12(17)8-6-11/h5-8H,2-4,9H2,1H3,(H,19,20,21)", "smiles": "CCCCCSC1=NC(=C(C#N)C(=O)N1)c2ccc(Br)cc2"}, {"compound_id": 3213285, "pref_name": "1,4:3,6-DIANHYDRO-2,5-BIS-O-(DIPHENOXYPHOSPHORYL)-D-GLUCITOL", "inchikey": "KZGIAKZTZNBGFA-GOGZTAQTSA-N", "inchi": "InChI=1S/C30H28O10P2/c31-41(35-23-13-5-1-6-14-23,36-24-15-7-2-8-16-24)39-27-21-33-30-28(22-34-29(27)30)40-42(32,37-25-17-9-3-10-18-25)38-26-19-11-4-12-20-26/h1-20,27-30H,21-22H2/t27-,28+,29-,30-/m1/s1", "smiles": "O=P(O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OP(=O)(Oc1ccccc1)Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3199339, "pref_name": "PK 11195", "inchikey": "RAVIZVQZGXBOQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3", "smiles": "CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl"}, {"compound_id": 3447380, "pref_name": "(+/-)-(1R,7AS)-1-(3-THIENYL)-1,4,5,6,7,7A-HEXAHYDRO-2H-INDEN-2-ONE", "inchikey": "VVYFABOPTXEYMZ-YPMHNXCESA-N", "inchi": "InChI=1S/C13H14OS/c14-12-7-9-3-1-2-4-11(9)13(12)10-5-6-15-8-10/h5-8,11,13H,1-4H2/t11-,13+/m1/s1", "smiles": "O=C1C=C2CCCC[C@H]2[C@@H]1c3ccsc3"}, {"compound_id": 2125633, "pref_name": "ZONISAMIDE", "inchikey": "UBQNRHZMVUUOMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)", "smiles": "NS(=O)(=O)Cc1noc2ccccc12"}, {"compound_id": 3234212, "pref_name": "DIHYDRO-ALPHA-TERPINEOL", "inchikey": "UODXCYZDMHPIJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-8-4-6-9(7-5-8)10(2,3)11/h8-9,11H,4-7H2,1-3H3", "smiles": "CC1CCC(CC1)C(C)(C)O"}, {"compound_id": 3438274, "pref_name": "ETHYL 2-AMINO-4-(2-CHLOROPHENYL)-5,6-DIHYDRO-5-OXO-4HPYRANO[3,2-C]QUINOLINE-3-CARBOXYLATE", "inchikey": "GJUSVGFSQNXEKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClN2O4/c1-2-27-21(26)17-15(11-7-3-5-9-13(11)22)16-18(28-19(17)23)12-8-4-6-10-14(12)24-20(16)25/h3-10,15H,2,23H2,1H3,(H,24,25)", "smiles": "CCOC(=O)C1=C(N)OC2=C(C1c3ccccc3Cl)C(=O)Nc4ccccc24"}, {"compound_id": 3243262, "pref_name": "2-PROPANAMINE, 2-METHYL-N-[(4-MORPHOLINYLTHIOXOMETHYL)THIO]-", "inchikey": "SXJUCAYPPGXJEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2OS2/c1-9(2,3)10-14-8(13)11-4-6-12-7-5-11/h10H,4-7H2,1-3H3", "smiles": "CC(C)(C)NSC(=S)N1CCOCC1"}, {"compound_id": 3258380, "pref_name": "N-CARBAMOYLFORMIMIDAMIDE TRITOSULFURON", "inchikey": "WBSGOTBBRAWAJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10F3N5O4S/c11-10(12,13)5-3-1-2-4-6(5)23(21,22)18-9(20)17-7(14)16-8(15)19/h1-4H,(H6,14,15,16,17,18,19,20)", "smiles": "NC(=O)NC(=N)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F"}, {"compound_id": 3240406, "pref_name": "1,1,-TRIMETHYL-3-PHENYLINDANE", "inchikey": "ICLPNZMYHDVKKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20/c1-17(2)13-18(3,14-9-5-4-6-10-14)16-12-8-7-11-15(16)17/h4-12H,13H2,1-3H3", "smiles": "CC1(C)CC(C)(c2ccccc12)c1ccccc1"}, {"compound_id": 3446852, "pref_name": "2-BROMO-1-(6-METHOXYNAPHTHALEN-2-YL)ETHANONE", "inchikey": "HHHKEQGAGUAOQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrO2/c1-16-12-5-4-9-6-11(13(15)8-14)3-2-10(9)7-12/h2-7H,8H2,1H3", "smiles": "COc1ccc2cc(ccc2c1)C(=O)CBr"}, {"compound_id": 3222000, "pref_name": "(2R,6S)-FENPROPIMORPH", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "inchi": "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+", "smiles": "CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C"}, {"compound_id": 3456154, "pref_name": "5-(4-TERT-BUTYLPHENYL)-3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-1,4-DIMETHYL-1H-PYRAZOLE", "inchikey": "KOKWSOAEBVSGJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30Cl4N2O3/c1-17-24(18-7-9-19(10-8-18)27(2,3)4)33(5)32-26(17)36-13-6-12-35-25-21(28)15-20(16-22(25)29)34-14-11-23(30)31/h7-11,15-16H,6,12-14H2,1-5H3", "smiles": "Cc1c(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nn(C)c1c3ccc(cc3)C(C)(C)C"}, {"compound_id": 3224054, "pref_name": "2-AMINO-N-ETHYL-5-METHYL-N-PHENYLBENZENESULPHONAMIDE", "inchikey": "VEHKICBEAPZSJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O2S/c1-3-17(13-7-5-4-6-8-13)20(18,19)15-11-12(2)9-10-14(15)16/h4-11H,3,16H2,1-2H3", "smiles": "CCN(c1ccccc1)S(=O)(=O)c1c(N)ccc(C)c1"}, {"compound_id": 3230167, "pref_name": "BIS(2-ETHOXYPHENYL) CARBONATE", "inchikey": "LTAICIIOZBYBTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O5/c1-3-19-13-9-5-7-11-15(13)21-17(18)22-16-12-8-6-10-14(16)20-4-2/h5-12H,3-4H2,1-2H3", "smiles": "CCOc1ccccc1OC(=O)Oc1ccccc1OCC"}, {"compound_id": 3458565, "pref_name": "1-(BENZYLOXY)-5-ISOPROPYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "ROMWAGMFFIKCPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3S/c1-14(2)17-18(23)21-20(24)22(25-13-15-9-5-3-6-10-15)19(17)26-16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3,(H,21,23,24)", "smiles": "CC(C)C1=C(Sc2ccccc2)N(OCc3ccccc3)C(=O)NC1=O"}, {"compound_id": 3460694, "pref_name": "{4-[2-(4-(2-CHLOROQUINOXALIN-3-YL)PIPERAZIN-1-YL]ETHYL)PHENYL}-THIAZOL-2-AMINE", "inchikey": "IXBGJKDOIYOBBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23ClN6S/c24-21-22(27-19-4-2-1-3-18(19)26-21)30-13-11-29(12-14-30)10-9-16-5-7-17(8-6-16)20-15-31-23(25)28-20/h1-8,15H,9-14H2,(H2,25,28)", "smiles": "Nc1nc(cs1)c2ccc(CCN3CCN(CC3)c4nc5ccccc5nc4Cl)cc2"}, {"compound_id": 3219664, "pref_name": "6-CHLORO-2,3-DIHYDROBENZOXAZOL-2-ONE", "inchikey": "MATCZHXABVLZIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)", "smiles": "O=C1NC2=C(C=C(Cl)C=C2)O1"}, {"compound_id": 3253638, "pref_name": "LTD", "inchikey": "YEESKJGWJFYOOK-IJHYULJSSA-N", "inchi": "InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1", "smiles": "CCCCC/C=CC/C=CC=CC=C[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O"}, {"compound_id": 3243121, "pref_name": "DIMEFOX", "inchikey": "PGJBQBDNXAZHBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12FN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3", "smiles": "CN(C)P(F)(=O)N(C)C"}, {"compound_id": 3196114, "pref_name": "3-CYCLOPENTENE-1-CARBOXYLIC ACID", "inchikey": "XVSYDLITVYBCBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h1-2,5H,3-4H2,(H,7,8)", "smiles": "[O-]C(=O)C1CC=CC1"}, {"compound_id": 3257528, "pref_name": "BENZENE, PENTABROMO-", "inchikey": "LLVVSBBXENOOQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HBr5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H", "smiles": "Brc1cc(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3194057, "pref_name": "2,2'-[(1,2-DICARBOXYETHYLENE)BIS(THIO)]BIS[1,3,2-DITHIASTIBOLANE-4,5-DICARBOXYLIC] ACID", "inchikey": "WRIDGMJGKDWAJY-UHFFFAOYSA-H", "inchi": "InChI=1/3C4H6O4S2.2Sb/c3*5-3(6)1(9)2(10)4(7)8;;/h3*1-2,9-10H,(H,5,6)(H,7,8);;/q;;;2*+3/p-6/rC12H12O12S6Sb2/c13-7(14)1-2(8(15)16)26-31(25-1)29-5(11(21)22)6(12(23)24)30-32-27-3(9(17)18)4(28-32)10(19)20/h1-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)", "smiles": "OC(=O)C(S[Sb]1SC(C(S1)C(=O)O)C(=O)O)C(S[Sb]2SC(C(S2)C(=O)O)C(=O)O)C(=O)O"}, {"compound_id": 3436574, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(NAPHTHALEN-1-YL)UREA", "inchikey": "JKGUWXHDDVUFDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3OS/c22-17(21-18-20-15-9-3-4-11-16(15)23-18)19-14-10-5-7-12-6-1-2-8-13(12)14/h1-11H,(H2,19,20,21,22)", "smiles": "O=C(Nc1cccc2ccccc12)Nc3nc4ccccc4s3"}, {"compound_id": 3451268, "pref_name": "4-N-PROPYL-3,5-BIS(CARBOMETHOXY)-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE", "inchikey": "XUVYCXPLRPBFFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO4/c1-6-7-10-11(13(16)18-4)8(2)15-9(3)12(10)14(17)19-5/h10,15H,6-7H2,1-5H3", "smiles": "CCCC1C(=C(C)NC(=C1C(=O)OC)C)C(=O)OC"}, {"compound_id": 2127637, "pref_name": "ORNIDAZOLE", "inchikey": "IPWKIXLWTCNBKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CC(O)CCl"}, {"compound_id": 3260406, "pref_name": "3-(HYDROXYMETHYL)-1,2,3-BENZOTRIAZIN-4(3H)-ONE", "inchikey": "UAFIMNGKLCAYCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O2/c12-5-11-8(13)6-3-1-2-4-7(6)9-10-11/h1-4,12H,5H2", "smiles": "OCn1nnc2ccccc2c1=O"}, {"compound_id": 3235589, "pref_name": "DISODIUM 5-[[4'-[(7-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "DFXHTVFWBQQHQC-UHFFFAOYSA-L", "inchi": "InChI=1/C31H25N5O7S.2Na/c1-16-11-18(4-8-25(16)34-33-22-7-10-27(37)24(15-22)31(39)40)19-5-9-26(17(2)12-19)35-36-29-28(44(41,42)43)13-20-3-6-21(32)14-23(20)30(29)38;;/h3-15,37-38H,32H2,1-2H3,(H,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])c1cc(ccc1O)N=Nc2ccc(cc2C)c5ccc(N=Nc4c(cc3ccc(N)cc3c4O)S([O-])(=O)=O)c(C)c5"}, {"compound_id": 3218806, "pref_name": "BIS(NONAFLUOROBUTYL)PHOSPHINIC ACID", "inchikey": "WAZIDHPTVNFDQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HF18O2P/c9-1(10,5(17,18)19)3(13,14)7(23,24)29(27,28)8(25,26)4(15,16)2(11,12)6(20,21)22/h(H,27,28)", "smiles": "C(C(C(F)(F)P(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O)(F)F)(C(F)(F)F)(F)F"}, {"compound_id": 3216989, "pref_name": "N,N,N',N'-TETRABUTYLMETHYLENEDIAMINE", "inchikey": "XHQHCZJKIMGMBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H38N2/c1-5-9-13-18(14-10-6-2)17-19(15-11-7-3)16-12-8-4/h5-17H2,1-4H3", "smiles": "CCCCN(CCCC)CN(CCCC)CCCC"}, {"compound_id": 3451965, "pref_name": "2-(2-CHLOROBENZYLIDENE)-N-(4-ETHOXYPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "FXHBUJZEERYXON-WOJGMQOQSA-N", "inchi": "InChI=1S/C16H16ClN3O2/c1-2-22-14-9-7-13(8-10-14)19-16(21)20-18-11-12-5-3-4-6-15(12)17/h3-11H,2H2,1H3,(H2,19,20,21)/b18-11+", "smiles": "CCOc1ccc(NC(=O)N\\N=C\\c2ccccc2Cl)cc1"}, {"compound_id": 3428302, "pref_name": "1-NAPHTHOL", "inchikey": "KJCVRFUGPWSIIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H", "smiles": "Oc1cccc2ccccc12"}, {"compound_id": 3432412, "pref_name": "2-PHENYL-5-(3-(PYRIDIN-4-YL)-4,5-DIHYDROISOXAZOL-5-YL)-1,3,4-OXADIAZOLE ", "inchikey": "QRBNIPXWAZBCKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4O2/c1-2-4-12(5-3-1)15-18-19-16(21-15)14-10-13(20-22-14)11-6-8-17-9-7-11/h1-9,14H,10H2", "smiles": "C1C(ON=C1c2ccncc2)c3oc(nn3)c4ccccc4"}, {"compound_id": 3221864, "pref_name": "(+)-CIS-CHRYSANTHEMUMIC ACID", "inchikey": "XLOPRKKSAJMMEW-MQWKRIRWSA-N", "inchi": "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7?,8-/m0/s1", "smiles": "CC(=CC1[C@@H](C(=O)O)C1(C)C)C"}, {"compound_id": 2126804, "pref_name": "GALANTAMINE", "inchikey": "ASUTZQLVASHGKV-JDFRZJQESA-N", "inchi": "InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1", "smiles": "COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2"}, {"compound_id": 3258301, "pref_name": "38-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36-DODECAOXAOCTATRIACONTYL NONANOATE", "inchikey": "IVWMFBSBXSKBEW-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCC"}, {"compound_id": 3261748, "pref_name": "2',3'-DIDEOXYCYTIDINE", "inchikey": "WREGKURFCTUGRC-POYBYMJQSA-N", "inchi": "InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1", "smiles": "Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1"}, {"compound_id": 3217238, "pref_name": "DIETHYL HYDROGEN 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE", "inchikey": "KGYXYKHTHJPEBX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O7/c1-3-16-8(13)6-10(15,5-7(11)12)9(14)17-4-2/h15H,3-6H2,1-2H3,(H,11,12)", "smiles": "O=C(O)CC(O)(C(=O)OCC)CC(=O)OCC"}, {"compound_id": 3223804, "pref_name": "PROPANENITRILE, 3-[METHYL[4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]-", "inchikey": "GYBDRUAPPXYFAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N5O2/c1-20(12-2-11-17)15-7-3-13(4-8-15)18-19-14-5-9-16(10-6-14)21(22)23/h3-10H,2,12H2,1H3/b19-18+", "smiles": "CN(CCC#N)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3453726, "pref_name": "S(-)-2-(4-CHLOROPHENYL)-N-(5,7-DICHLORO-2H-[1,2,4]THIADIAZOLO[2,3-A]PYRIMIDIN-2-YLIDENE)-3-METHYL-BUTANAMIDE", "inchikey": "RRBSFJPBOZMVRY-JPDJOPTESA-N", "inchi": "InChI=1S/C16H13Cl3N4OS/c1-8(2)13(9-3-5-10(17)6-4-9)14(24)21-16-22-15-20-11(18)7-12(19)23(15)25-16/h3-8,13H,1-2H3/b21-16-/t13-/m0/s1", "smiles": "CC(C)[C@H](C(=O)\\N=C\\1/SN2C(=CC(=NC2=N1)Cl)Cl)c3ccc(Cl)cc3"}, {"compound_id": 3258747, "pref_name": "XANTHENE-9-CARBOXYLIC ACID", "inchikey": "VSBFNCXKYIEYIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16)", "smiles": "OC(=O)C1c2ccccc2Oc2c1cccc2"}, {"compound_id": 3194571, "pref_name": "PEROXIDE, 1,1-DIMETHYLETHYL 1-METHYL-1-PHENYLETHYL", "inchikey": "BIISIZOQPWZPPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-12(2,3)14-15-13(4,5)11-9-7-6-8-10-11/h6-10H,1-5H3", "smiles": "CC(C)(C)OOC(C)(C)c1ccccc1"}, {"compound_id": 3454914, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((3-NITROPHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "JQRHTBAWRJOLBC-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H17N3O5/c1-18-17(21)16(19-24-2)15-9-4-3-6-12(15)11-25-14-8-5-7-13(10-14)20(22)23/h3-10H,11H2,1-2H3,(H,18,21)/b19-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3218957, "pref_name": "NEOPENTYL(DIALLYL)OXY, TRI(DIOCTYL)PYRO-PHOSPHATO TITANATE", "inchikey": "FIUYAWDAEJWJES-UHFFFAOYSA-M", "inchi": "InChI=1/3C16H36O7P2.C12H21O3.Ti/c3*1-5-9-11-15(7-3)13-21-25(20,23-24(17,18)19)22-14-16(8-4)12-10-6-2;1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;/h3*15-16H,5-14H2,1-4H3,(H2,17,18,19);4-5H,1-2,6-11H2,3H3;/q;;;-1;+4/p-1", "smiles": "C(CCC(CC)COP(OCC(CC)CCCC)(OP1([O-][Ti+4]234([O-]CC(CC)(COCC=C)COCC=C)([O-]1)[O-]P(OP(OCC(CC)CCCC)(OCC(CC)CCCC)=O)([O-]2)=O)=O)=O)C.C(CCC(CC)COP(OCC(CC)CCCC)(OP([O-]3)([O-]4)=O)=O)C.[H+].[H+].[H+].[H+].[H+]"}, {"compound_id": 3255383, "pref_name": "BENTAZONE", "inchikey": "ZOMSMJKLGFBRBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3", "smiles": "c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2"}, {"compound_id": 3201787, "pref_name": "3,3-DICHLORO-1,1,1-TRIFLUOROACETONE HYDRATE", "inchikey": "XLRTYAMUIGRELS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H3F21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h1,33-34H", "smiles": "FC(C(F)(F)C(F)(F)C(F)(F)C(O)O)(F)C(F)(F)C(F)(C(F)(F)C(F)(C(F)(F)C(F)(F)F)F)F"}, {"compound_id": 3250314, "pref_name": "PRENYL ISOBUTYRATE", "inchikey": "YSJHMPXIMIOXGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3", "smiles": "CC(C)C(=O)OCC=C(C)C"}, {"compound_id": 3231850, "pref_name": "5-BROMO-1H-INDOLE-3-BUTYRIC ACID", "inchikey": "JXXIGLYAOIPPCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12BrNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)", "smiles": "OC(=O)CCCc1c[nH]c2ccc(Br)cc12"}, {"compound_id": 3236695, "pref_name": "4-METHYLDIBENZOFURAN", "inchikey": "XLTFRTTTZWMJJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10O/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3", "smiles": "O1C=2C=CC=CC2C=3C=CC=C(C13)C"}, {"compound_id": 3218121, "pref_name": "DICHLORO(DIMETHYL)SILANE", "inchikey": "LIKFHECYJZWXFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C2H6Cl2Si/c1-5(2,3)4/h1-2H3", "smiles": "Cl[Si](Cl)(C)C"}, {"compound_id": 3243670, "pref_name": "A,2,6,6-TETRAMETHYLCYCLOHEX-2-ENE-1-PROPAN-1-OL", "inchikey": "OTXZMHLBFXFVPP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,11-12,14H,5,7-9H2,1-4H3", "smiles": "OC(C)CCC1C(=CCCC1(C)C)C"}, {"compound_id": 3195191, "pref_name": "DIMETHYL L-ASPARTATE", "inchikey": "BYHXBBOSJKPUJL-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H11NO4/c1-10-5(8)3-4(7)6(9)11-2/h4H,3,7H2,1-2H3/t4-/m0/s1", "smiles": "COC(=O)C[C@H](N)C(=O)OC"}, {"compound_id": 2124479, "pref_name": "LEVONORGESTREL", "inchikey": "WWYNJERNGUHSAO-XUDSTZEESA-N", "inchi": "InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC"}, {"compound_id": 3429604, "pref_name": "6-CHLOROGUANINE", "inchikey": "RYYIULNRIVUMTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)", "smiles": "Nc1nc(Cl)c2nc[nH]c2n1"}, {"compound_id": 2319961, "pref_name": "TEGLARINAD", "inchikey": "RXXJCNMVVRGOJB-UHFFFAOYSA-O", "inchi": "InChI=1S/C30H42ClN5O8/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34)/p+1", "smiles": "COCCOCCOCCOCCOC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1"}, {"compound_id": 3244027, "pref_name": "1,1'-(METHYLENEBIS(OXY))BISBENZENE", "inchikey": "VTXLTXPNXYLCQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-10H,11H2", "smiles": "C(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3234554, "pref_name": "2-OCTYNOIC ACID, 3-METHYLBUTYL ESTER", "inchikey": "OTJSOSMJTUKXJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-7,10-11H2,1-3H3", "smiles": "CCCCCC#CC(=O)OCCC(C)C"}, {"compound_id": 3452017, "pref_name": "1-(3-CHLOROPROPYL)-6-NITRO-2-TRIFLUOROMETHYL-1HBENZIMIDAZOLE", "inchikey": "ZRBBAJVFBAODBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClF3N3O2/c12-4-1-5-17-9-6-7(18(19)20)2-3-8(9)16-10(17)11(13,14)15/h2-3,6H,1,4-5H2", "smiles": "[O-][N+](=O)c1ccc2nc(n(CCCCl)c2c1)C(F)(F)F"}, {"compound_id": 3437068, "pref_name": "TERT-BUTYL 1-(4-BROMOBENZYL)-6,8-DIHYDROXY-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE", "inchikey": "HUXSLGJYSYYFCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24BrNO4/c1-21(2,3)27-20(26)23-9-8-14-11-16(24)12-18(25)19(14)17(23)10-13-4-6-15(22)7-5-13/h4-7,11-12,17,24-25H,8-10H2,1-3H3", "smiles": "CC(C)(C)OC(=O)N1CCc2cc(O)cc(O)c2C1Cc3ccc(Br)cc3"}, {"compound_id": 3428686, "pref_name": "4,5,6,7-TETRACHLOROPHTHALIDE", "inchikey": "NMWKWBPNKPGATC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2", "smiles": "Clc1c(Cl)c(Cl)c2C(=O)OCc2c1Cl"}, {"compound_id": 3221834, "pref_name": "DICHLORODIETHYLGERMANE", "inchikey": "BWUPRNSPZFPYEK-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10Cl2Ge/c1-3-7(5,6)4-2/h3-4H2,1-2H3", "smiles": "CC[Ge](Cl)(Cl)CC"}, {"compound_id": 3196006, "pref_name": "N,N-DIETHYL-N'-(1-ETHYL-6-METHYLERGOLIN-8ALPHA-YL)SULFAMIDE", "inchikey": "ARTRTLXKTHJPRW-ILZDJORESA-N", "inchi": "InChI=1S/C21H32N4O2S/c1-5-24-13-15-11-20-18(17-9-8-10-19(24)21(15)17)12-16(14-23(20)4)22-28(26,27)25(6-2)7-3/h8-10,13,16,18,20,22H,5-7,11-12,14H2,1-4H3/t16-,18+,20+/m0/s1", "smiles": "CCn1cc2C[C@@H]3[C@H](C[C@@H](CN3C)NS(=O)(=O)N(CC)CC)c3cccc1c23"}, {"compound_id": 3460752, "pref_name": "2-(METHYLSULFONAMIDO)-N-(2-(3-NITROPHENYL)-4-OXOTHIAZOLIDIN-3-YL)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "KHHDDYFZANXZQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4O6S3/c1-32(28,29)21-18-16(13-7-2-3-8-14(13)31-18)17(25)20-22-15(24)10-30-19(22)11-5-4-6-12(9-11)23(26)27/h4-6,9,19,21H,2-3,7-8,10H2,1H3,(H,20,25)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(SCC3=O)c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3252815, "pref_name": "1-(5-FLUOROPENTYL)-N-(TRICYCLO[3.3.1.1~3,7~]DECAN-1-YL)-1H-INDOLE-3-CARBOXAMIDE", "inchikey": "COYHGVCHRRXECF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31FN2O/c25-8-4-1-5-9-27-16-21(20-6-2-3-7-22(20)27)23(28)26-24-13-17-10-18(14-24)12-19(11-17)15-24/h2-3,6-7,16-19H,1,4-5,8-15H2,(H,26,28)", "smiles": "C1C2CC3CC1CC(C2)(C3)NC(=O)C4=CN(C5=CC=CC=C54)CCCCCF"}, {"compound_id": 3232635, "pref_name": "O,O,O-TRIS(4-NITROPHENYL) THIOPHOSPHATE", "inchikey": "DMRUHNJUTAJPSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N3O9PS/c22-19(23)13-1-7-16(8-2-13)28-31(32,29-17-9-3-14(4-10-17)20(24)25)30-18-11-5-15(6-12-18)21(26)27/h1-12H", "smiles": "[O-][N+](=O)c1ccc(OP(=S)(Oc2ccc(cc2)[N+]([O-])=O)Oc2ccc(cc2)[N+]([O-])=O)cc1"}, {"compound_id": 3429555, "pref_name": "2-PHENYLAMINO-5-(4-NITROPHENYL)-1,3,4-THIADIAZOLE ", "inchikey": "PXBNXRQKHUQPGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N4O2S/c19-18(20)12-8-6-10(7-9-12)13-16-17-14(21-13)15-11-4-2-1-3-5-11/h1-9H,(H,15,17)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nnc(Nc3ccccc3)s2"}, {"compound_id": 3447361, "pref_name": "DYSOXYLUMINS B", "inchikey": "OQCXITHQOVTZGG-SIBCCIKGSA-N", "inchi": "InChI=1S/C44H58O19/c1-20(2)33(51)39(52)61-37-35(57-19-45)31(42(10)27(15-29(49)54-12)41(9,18-56-23(6)46)62-30(50)16-28(42)58-24(7)47)22(5)44-38(63-44)36(32(43(37,44)11)26-13-14-55-17-26)60-40(53)34(21(3)4)59-25(8)48/h13-14,17,19-21,27-28,31-38,51H,5,15-16,18H2,1-4,6-12H3/t27-,28-,31+,32-,33+,34+,35+,36+,37-,38+,41+,42+,43+,44+/m0/s1", "smiles": "COC(=O)C[C@H]1[C@@](C)(COC(=O)C)OC(=O)C[C@H](OC(=O)C)[C@]1(C)[C@H]2[C@@H](OC=O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]3(C)[C@H]([C@@H](OC(=O)[C@H](OC(=O)C)C(C)C)[C@H]4O[C@@]34C2=C)c5cocc5"}, {"compound_id": 2125193, "pref_name": "RUXOLITINIB PHOSPHATE", "inchikey": "JFMWPOCYMYGEDM-XFULWGLBSA-N", "inchi": "InChI=1S/C17H18N6.H3O4P/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1", "smiles": "N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O"}, {"compound_id": 3221597, "pref_name": "1,5-NAPHTHALENEDISULFONIC ACID, 2-[[8-[[3-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]BENZOYL]AMINO]-1-HYDROXY-3,6-DISULFO-2-NAPHTHALENYL]AZO]-, TETRASODIUM SALT", "inchikey": "KFZGCQOLFVUWBZ-UHFFFAOYSA-J", "inchi": "InChI=1/C31H19ClF2N6O14S4.4Na/c32-24-28(33)37-31(34)38-29(24)35-15-4-1-3-13(9-15)30(42)36-20-12-16(55(43,44)45)10-14-11-22(57(49,50)51)25(26(41)23(14)20)40-39-19-8-7-17-18(27(19)58(52,53)54)5-2-6-21(17)56(46,47)48;;;;/h1-12,41H,(H,36,42)(H,35,37,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C4C(C=CC=C4S(=O)(=O)[O-])=C3S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=5C=CC=C(C5)NC=6N=C(F)N=C(F)C6Cl"}, {"compound_id": 3202550, "pref_name": "BENZENESULFONIC ACID, 5-AMINO-2-[2-[4-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)-2-SULFOPHENYL]ETHENYL]-", "inchikey": "OQZZKKAUSICVQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O7S2/c1-11-8-18(22)21(20-11)15-7-5-13(17(10-15)30(26,27)28)3-2-12-4-6-14(19)9-16(12)29(23,24)25/h2-7,9-10H,8,19H2,1H3,(H,23,24,25)(H,26,27,28)/b3-2+", "smiles": "CC1=NN(C(=O)C1)c1cc(c(/C=C/c2c(cc(N)cc2)S(=O)(=O)O)cc1)S(=O)(=O)O"}, {"compound_id": 2125577, "pref_name": "VALSARTAN", "inchikey": "ACWBQPMHZXGDFX-QFIPXVFZSA-N", "inchi": "InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1", "smiles": "CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C"}, {"compound_id": 3238041, "pref_name": "2,4-D PROPYL ESTER", "inchikey": "URELEWKDONECLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12Cl2O3/c1-2-5-15-11(14)7-16-10-4-3-8(12)6-9(10)13/h3-4,6H,2,5,7H2,1H3", "smiles": "CCCOC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3255412, "pref_name": "N2,N2-DIMETHYL-N6-OLEOYL-DL-LYSINE", "inchikey": "PPYOSYACEILSKE-IPYQYMIDSA-N", "inchi": "InChI=1/C26H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(29)27-23-20-19-21-24(26(30)31)28(2)3/h11-12,24H,4-10,13-23H2,1-3H3,(H,27,29)(H,30,31)", "smiles": "O=C(NCCCCC(C(=O)O)N(C)C)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3212881, "pref_name": "DOTARIZINE", "inchikey": "LRMJAFKKJLRDLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2", "smiles": "c1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1"}, {"compound_id": 3251646, "pref_name": "PERFLUORO-3,6-DIOXAOCTANOIC ACID", "inchikey": "HDLFODOGTBJVKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HF11O4/c7-2(8,1(18)19)20-5(14,15)6(16,17)21-4(12,13)3(9,10)11/h(H,18,19)", "smiles": "OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F"}, {"compound_id": 3249911, "pref_name": "TRIETHYLTIN HYDROXIDE", "inchikey": "NOTHDSKXLBUIMB-UHFFFAOYSA-M", "inchi": "InChI=1/3C2H5.H2O.Sn/c3*1-2;;/h3*1H2,2H3;1H2;/q;;;;+1/p-1/rC6H15Sn.H2O/c1-4-7(5-2)6-3;/h4-6H2,1-3H3;1H2/q+1;/p-1", "smiles": "[OH-].CC[Sn+](CC)CC"}, {"compound_id": 3217137, "pref_name": "3-HYDROXY-N,N-BIS(2-HYDROXYETHYL)-4-[[4-(PHENYLAMINO)PHENYL]AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "GSDYPODKQKTVJB-UHFFFAOYSA-N", "inchi": "InChI=1/C27H26N4O4/c32-16-14-31(15-17-33)27(35)24-18-19-6-4-5-9-23(19)25(26(24)34)30-29-22-12-10-21(11-13-22)28-20-7-2-1-3-8-20/h1-13,18,28,32-34H,14-17H2", "smiles": "O=C(C1=CC=2C=CC=CC2C(N=NC3=CC=C(C=C3)NC=4C=CC=CC4)=C1O)N(CCO)CCO"}, {"compound_id": 3244498, "pref_name": "(5-METHOXY-1-METHYLPENTEN-1-YL)CYCLOHEXANE", "inchikey": "CACMRWNQXOHQOE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c1-12(8-6-7-11-14-2)13-9-4-3-5-10-13/h8,13H,3-7,9-11H2,1-2H3", "smiles": "O(C)CCCC=C(C)C1CCCCC1"}, {"compound_id": 3436468, "pref_name": "2-{2-[4-(3-METHOXYPHENYL)PIPERAZIN-1-YL]ETHOXY}BENZAMIDE", "inchikey": "MYSZRHPWEGFDML-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-25-17-6-4-5-16(15-17)23-11-9-22(10-12-23)13-14-26-19-8-3-2-7-18(19)20(21)24/h2-8,15H,9-14H2,1H3,(H2,21,24)", "smiles": "COc1cccc(c1)N2CCN(CCOc3ccccc3C(=O)N)CC2"}, {"compound_id": 3253846, "pref_name": "CYANO(3-PHENOXYPHENYL)METHYL 3-(2,2-DIBROMOETHENYL)-2,2-DIMETHYL-CYCLOPROPANECARBOXYLATE", "inchikey": "OWZREIFADZCYQD-UHFFFAOYSA-N", "inchi": "InChI=1/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3", "smiles": "CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1"}, {"compound_id": 3232325, "pref_name": "(20R)-5ALPHA-PREGNANE-3ALPHA,17,20-TRIOL", "inchikey": "SCPADBBISMMJAW-MUHHAPIYSA-N", "inchi": "InChI=1S/C21H36O3/c1-19-8-5-15(23)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20,24)11-12-22/h14-18,22-24H,3-13H2,1-2H3/t14-,15+,16+,17-,18-,19-,20+,21+/m0/s1", "smiles": "CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2(O)CCO"}, {"compound_id": 3446625, "pref_name": "2-BROMO-3,3-DIMETHYL-N-(5-(PERFLUOROPENTYL)-1,3,4-THIADIAZOL-2-YL)BUTANAMIDE", "inchikey": "ZDWHUBGUAWRJFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrF11N3OS/c1-8(2,3)4(14)5(29)26-7-28-27-6(30-7)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)25/h4H,1-3H3,(H,26,28,29)", "smiles": "CC(C)(C)C(Br)C(=O)Nc1nnc(s1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3216208, "pref_name": "BIS(2-PHENOXYETHYL) PEROXYDICARBONATE", "inchikey": "YMOIBQNMVPBEEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O8/c19-17(23-13-11-21-15-7-3-1-4-8-15)25-26-18(20)24-14-12-22-16-9-5-2-6-10-16/h1-10H,11-14H2", "smiles": "O=C(OCCOc1ccccc1)OOC(=O)OCCOc1ccccc1"}, {"compound_id": 3454310, "pref_name": "9-CARBOXY-4-OXONONAN-3-AMINIUM CHLORIDE", "inchikey": "MIVITMXZIQWOPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO3.ClH/c1-2-8(11)9(12)6-4-3-5-7-10(13)14;/h8H,2-7,11H2,1H3,(H,13,14);1H", "smiles": "Cl.CCC(N)C(=O)CCCCCC(=O)O"}, {"compound_id": 3236163, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36-DODECAOXANONATETRACONTAN-1-OL", "inchikey": "VQRLKTXIIUMPIV-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3255070, "pref_name": "SOBUZOXANE", "inchikey": "OCOKWVBYZHBHLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3", "smiles": "CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O"}, {"compound_id": 3253267, "pref_name": "2-BUTENOIC ACID, 2-METHYL-, 3-METHYLPENTYL ESTER, (2Z)-", "inchikey": "UKYIGGARIIFOAB-POHAHGRESA-N", "inchi": "InChI=1S/C11H20O2/c1-5-9(3)7-8-13-11(12)10(4)6-2/h6,9H,5,7-8H2,1-4H3/b10-6-", "smiles": "CCC(C)CCOC(=O)C(/C)=CC"}, {"compound_id": 3456234, "pref_name": "2-AMINO-6-(2-METHYLPENTAN-2-YL)-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "UQFNBJQKTJFBEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3/c1-4-7-16(2,3)9-5-6-11-10(8-9)13(19)12(14(17)20)15(18)21-11/h5-6,8H,4,7,18H2,1-3H3,(H2,17,20)", "smiles": "CCCC(C)(C)c1ccc2OC(=C(C(=O)N)C(=O)c2c1)N"}, {"compound_id": 3216954, "pref_name": "DISODIUM 5-[[4-[[[4-[(7-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]SALICYLATE", "inchikey": "WKJLXUBMIJDHIZ-UHFFFAOYSA-L", "inchi": "InChI=1/C30H22N6O8S.2Na/c31-18-4-1-17-13-26(45(42,43)44)27(28(38)23(17)14-18)36-34-21-9-7-19(8-10-21)32-29(39)16-2-5-20(6-3-16)33-35-22-11-12-25(37)24(15-22)30(40)41;;/h1-15,37-38H,31H2,(H,32,39)(H,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)C(=O)NC3=CC=C(N=NC4=C(O)C5=CC(N)=CC=C5C=C4S(=O)(=O)[O-])C=C3)=CC=C1O"}, {"compound_id": 3227821, "pref_name": "1-ETHOXY-2-METHYL-1-PROPOXYPROPANE", "inchikey": "CTLMNNSGIIMNPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O2/c1-5-7-11-9(8(3)4)10-6-2/h8-9H,5-7H2,1-4H3", "smiles": "CCCOC(C(C)C)OCC"}, {"compound_id": 3249551, "pref_name": "PROPANENITRILE, 3-[ETHYL[4-[(6-NITRO-2-BENZOTHIAZOLYL)AZO]PHENYL]AMINO]-", "inchikey": "PWUVCFDFTBWAFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N6O2S/c1-2-23(11-3-10-19)14-6-4-13(5-7-14)21-22-18-20-16-9-8-15(24(25)26)12-17(16)27-18/h4-9,12H,2-3,11H2,1H3/b22-21+", "smiles": "CCN(CCC#N)c1ccc(cc1)N=Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]"}, {"compound_id": 3227525, "pref_name": "1-CHLORO-2-ETHOXYBENZENE", "inchikey": "IRYSAAMKXPLGAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2H2,1H3", "smiles": "CCOc1ccccc1Cl"}, {"compound_id": 3250758, "pref_name": "3-FORMYLPROPIONONITRILE", "inchikey": "CGFGIKNLZTZJDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO/c5-3-1-2-4-6/h4H,1-2H2", "smiles": "O=CCCC#N"}, {"compound_id": 3213220, "pref_name": "2,3-DIPHENYLPROPANOL", "inchikey": "IITXBLBBWAPMPY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16O/c16-12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2", "smiles": "OCC(C=1C=CC=CC1)CC=2C=CC=CC2"}, {"compound_id": 3248912, "pref_name": "BENZAMIDE, N-[3-[BIS[2-(ACETYLOXY)ETHYL]AMINO]PHENYL]-", "inchikey": "HOGOIYHXIXLXGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O5/c1-16(24)27-13-11-23(12-14-28-17(2)25)20-10-6-9-19(15-20)22-21(26)18-7-4-3-5-8-18/h3-10,15H,11-14H2,1-2H3,(H,22,26)", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cccc(NC(=O)c2ccccc2)c1"}, {"compound_id": 3198293, "pref_name": "C15-ALKYL 1 ETHYL SULFATE", "inchikey": "OXESABWVKZUYKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22-23(18,19)20/h2-17H2,1H3,(H,18,19,20)", "smiles": "OS(OCCOCCCCCCCCCCCCCCC)(=O)=O"}, {"compound_id": 3455000, "pref_name": "N1-(4-CHLORO-2-METHYLPHENYL)-3-FLUORO-N2-ISOPROPYLPHTHALAMIDE", "inchikey": "QKOBHZWCTLQSJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClFN2O2/c1-10(2)21-18(24)16-13(5-4-6-14(16)20)17(23)22-15-8-7-12(19)9-11(15)3/h4-10H,1-3H3,(H,21,24)(H,22,23)", "smiles": "CC(C)NC(=O)c1c(F)cccc1C(=O)Nc2ccc(Cl)cc2C"}, {"compound_id": 3224855, "pref_name": "SIALYL-LEWIS X", "inchikey": "LAQPKDLYOBZWBT-NYLDSJSYSA-N", "inchi": "InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3229604, "pref_name": "1,2-DICHLORO-1,1,2-TRIFLUOROETHANE", "inchikey": "YMRMDGSNYHCUCL-UHFFFAOYSA-N", "inchi": "InChI=1/C2HCl2F3/c3-1(5)2(4,6)7/h1H", "smiles": "FC(Cl)C(F)(F)Cl"}, {"compound_id": 3426867, "pref_name": "MYRISTYL ALCOHOL", "inchikey": "HLZKNKRTKFSKGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3", "smiles": "CCCCCCCCCCCCCCO"}, {"compound_id": 3200223, "pref_name": "CHLOROMETHYLMERCURY", "inchikey": "GYJVUNXWPVTYOG-UHFFFAOYSA-N", "inchi": "InChI=1/CH2Cl.Hg/c1-2;/h1H2;/q;+1/rCH2ClHg/c2-1-3/h1H2/q+1", "smiles": "ClC[Hg+]"}, {"compound_id": 3246962, "pref_name": "2-PROPENOIC ACID, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-PENTADECAFLUORONONYL ESTER", "inchikey": "PKPKRTXQJZSNCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7F15O2/c1-2-5(28)29-4-3-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2H,1,3-4H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C"}, {"compound_id": 3450462, "pref_name": "BIPHENYL-4-YL((2S,3R)-3-(2-NITROPHENYL)OXIRAN-2-YL)METHANONE", "inchikey": "BQLCBXPVIFBXHJ-NHCUHLMSSA-N", "inchi": "InChI=1S/C21H15NO4/c23-19(16-12-10-15(11-13-16)14-6-2-1-3-7-14)21-20(26-21)17-8-4-5-9-18(17)22(24)25/h1-13,20-21H/t20-,21-/m1/s1", "smiles": "[O-][N+](=O)c1ccccc1[C@H]2O[C@@H]2C(=O)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3438638, "pref_name": "N-(2,5-DIMETHYL-1H-PYRROL-1-YL)-2-(4-OXO(3H)-1,2,3-BENZOTRIAZIN-3-YL)ACETAMIDE", "inchikey": "ZNJSMLQPBMXGLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N5O2/c1-10-7-8-11(2)20(10)17-14(21)9-19-15(22)12-5-3-4-6-13(12)16-18-19/h3-8H,9H2,1-2H3,(H,17,21)", "smiles": "Cc1ccc(C)n1NC(=O)CN2N=Nc3ccccc3C2=O"}, {"compound_id": 3453500, "pref_name": "N-(3-FLUOROPHENYL)-2-(2-OXOINDOLIN-3-YLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "IAHVOMJTWFYQJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11FN4OS/c16-9-4-3-5-10(8-9)17-15(22)20-19-13-11-6-1-2-7-12(11)18-14(13)21/h1-8H,(H2,17,20,22)(H,18,19,21)", "smiles": "Fc1cccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccccc23)c1"}, {"compound_id": 3225713, "pref_name": "DITEKIREN", "inchikey": "SASWSEQJAITMKS-JJNNLWIXSA-N", "inchi": "InChI=1S/C50H75N9O8/c1-11-33(6)43(47(64)53-29-35-20-15-16-22-52-35)57-44(61)37(32(4)5)27-42(60)38(24-31(2)3)55-46(63)41(26-36-28-51-30-54-36)58(10)48(65)39(25-34-18-13-12-14-19-34)56-45(62)40-21-17-23-59(40)49(66)67-50(7,8)9/h12-16,18-20,22,28,30-33,37-43,60H,11,17,21,23-27,29H2,1-10H3,(H,51,54)(H,53,64)(H,55,63)(H,56,62)(H,57,61)/t33-,37-,38-,39-,40-,41-,42-,43-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1[nH]cnc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C(C)C)C(=O)NCc4ccccn4"}, {"compound_id": 3244095, "pref_name": "TERT-BUTYLCHLORODIPHENYLSILANE", "inchikey": "MHYGQXWCZAYSLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H19ClSi/c1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3", "smiles": "Cl[Si](C=1C=CC=CC1)(C=2C=CC=CC2)C(C)(C)C"}, {"compound_id": 3213949, "pref_name": "(3-ACRYLAMIDOPROPYL)TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "OEIXGLMQZVLOQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;/h5H,1,6-8H2,2-4H3;1H", "smiles": "[Cl-].C[N+](C)(C)CCCNC(=O)C=C"}, {"compound_id": 3445240, "pref_name": "N-(4-(3-BROMOPHENYLAMINO)-3-CYANOQUINOLIN-6-YL)-4-(PROPYLAMINO)BUT-2-YNAMIDE", "inchikey": "VAYHFOKQMRVOPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20BrN5O/c1-2-10-26-11-4-7-22(30)28-19-8-9-21-20(13-19)23(16(14-25)15-27-21)29-18-6-3-5-17(24)12-18/h3,5-6,8-9,12-13,15,26H,2,10-11H2,1H3,(H,27,29)(H,28,30)", "smiles": "CCCNCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1"}, {"compound_id": 3244295, "pref_name": "6-(CHLOROMETHYL)PTERIDINE-2,4-DIAMINE MONOHYDROCHLORIDE", "inchikey": "SDZKFWPFFHILFI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7ClN6.ClH/c8-1-3-2-11-6-4(12-3)5(9)13-7(10)14-6;/h2H,1H2,(H4,9,10,11,13,14);1H", "smiles": "Cl.ClCC=1N=C2C(=NC1)N=C(N=C2N)N"}, {"compound_id": 3219901, "pref_name": "2,4-DIPHENYL-4-METHYL-1-PENTENE", "inchikey": "ZOKCNEIWFQCSCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20/c1-15(16-10-6-4-7-11-16)14-18(2,3)17-12-8-5-9-13-17/h4-13H,1,14H2,2-3H3", "smiles": "CC(C)(CC(=C)c1ccccc1)c1ccccc1"}, {"compound_id": 3234197, "pref_name": "N-PHENYL-4-(2,4,4-TRIMETHYLPENTYL)ANILINE", "inchikey": "IKRMSWSIFIESRP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H27N/c1-16(15-20(2,3)4)14-17-10-12-19(13-11-17)21-18-8-6-5-7-9-18/h5-13,16,21H,14-15H2,1-4H3", "smiles": "C=1C=CC(=CC1)NC2=CC=C(C=C2)CC(C)CC(C)(C)C"}, {"compound_id": 3202177, "pref_name": "(2S,3S,4S,5R)-6-(4-BENZOYLPHENOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "FZCXIQKUSIIMMV-OOHXRKOZSA-N", "inchi": "InChI=1S/C19H18O8/c20-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h1-9,14-17,19,21-23H,(H,24,25)/t14-,15-,16+,17-,19?/m0/s1", "smiles": "c1ccc(cc1)C(=O)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3236362, "pref_name": "COBALTATE(1-), BIS[N-(2-CHLOROPHENYL)-2-[[2-HYDROXY-5-[(METHYLAMINO)SULFONYL]PH ENYL]AZO]-3-OXOBUTANAMIDATO(2-)]-, SODIUM", "inchikey": "MEMAKMVPPFASSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O5S/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29/h2-11,25-26H,1H3,(H,27,28,29)", "smiles": "[Cr+3].Cc1nn(c([O-])c1N=Nc2c([O-])cc(c3ccccc23)[S]([O-])(=O)=O)c4ccccc4"}, {"compound_id": 3447518, "pref_name": "RAC-1-(3-(2,4-DICHLOROBENZYLOXY)-2-(2,4-DICHLOROPHENYL)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "JSRPZTUCLKXPJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl4N3O/c19-14-2-1-12(17(21)5-14)8-26-9-13(7-25-11-23-10-24-25)16-4-3-15(20)6-18(16)22/h1-6,10-11,13H,7-9H2", "smiles": "Clc1ccc(COCC(Cn2cncn2)c3ccc(Cl)cc3Cl)c(Cl)c1"}, {"compound_id": 3435034, "pref_name": "1-METHYL-2-NITRO-3-{(2-METHYL)TETRAHYDRO-3-FURYLMETHYL}GUANIDINE ", "inchikey": "CKEVUEPLOLUVGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N4O3/c1-6-7(3-4-15-6)5-10-8(9-2)11-12(13)14/h6-7H,3-5H2,1-2H3,(H2,9,10,11)", "smiles": "CN\\C(=N/[N+](=O)[O-])\\NCC1CCOC1C"}, {"compound_id": 3458209, "pref_name": "(Z)-2-(5-((6-((4-FLUOROBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "DMBSMZCZORYHEF-JMIUGGIZSA-N", "inchi": "InChI=1S/C23H16FNO4S2/c24-18-6-2-14(3-7-18)13-29-19-8-5-16-9-15(1-4-17(16)11-19)10-20-22(28)25(12-21(26)27)23(30)31-20/h1-11H,12-13H2,(H,26,27)/b20-10-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4ccc(F)cc4)ccc3c2)\\C1=O"}, {"compound_id": 3235694, "pref_name": "4,8,8-TRIMETHYLNONANE-4-THIOL", "inchikey": "IXJVTPOKVBQHRE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26S/c1-6-8-12(5,13)10-7-9-11(2,3)4/h13H,6-10H2,1-5H3", "smiles": "SC(C)(CCC)CCCC(C)(C)C"}, {"compound_id": 3435317, "pref_name": "PHENYL-ACETIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "WBQMSQCIPTYZCJ-PIVNMMCNSA-N", "inchi": "InChI=1S/C29H26O8/c1-32-23-11-18(12-24(33-2)28(23)37-25(30)8-16-6-4-3-5-7-16)26-20-13-22-21(35-15-36-22)10-17(20)9-19-14-34-29(31)27(19)26/h3-7,10-13,19,26-27H,8-9,14-15H2,1-2H3/t19-,26+,27-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC(=O)Cc2ccccc2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3232759, "pref_name": "SUPIDIMIDE", "inchikey": "QQWLXNMPPFCVCD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12N2O4S/c15-11-9(5-3-7-13-11)14-12(16)8-4-1-2-6-10(8)19(14,17)18/h1-2,4,6,9H,3,5,7H2,(H,13,15)", "smiles": "O=C1C=2C=CC=CC2S(=O)(=O)N1C3C(=O)NCCC3"}, {"compound_id": 3229108, "pref_name": "5-ACETYL-3-[1-[(3-AMINO-4-HYDROXYPHENYL)AMINO]ETHYLIDENE]-4-HYDROXY-2H-PYRAN-2,6(3H)-DIONE MONOHYDROCHLORIDE", "inchikey": "SZIVIUGZEGATTN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N2O6.ClH/c1-6(17-8-3-4-10(19)9(16)5-8)11-13(20)12(7(2)18)15(22)23-14(11)21;/h3-5,17,19-20H,16H2,1-2H3;1H", "smiles": "Cl.O=C1OC(=O)C(C(O)=C1C(=O)C)=C(NC2=CC=C(O)C(N)=C2)C"}, {"compound_id": 3248815, "pref_name": "PPP, S(-)-3", "inchikey": "HTSNFXAICLXZMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3", "smiles": "CCCN1CCCC(C1)c2cccc(O)c2"}, {"compound_id": 3195776, "pref_name": "NONANE-2,4-DIONE", "inchikey": "KFBXUKHERGLHLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3", "smiles": "CCCCCC(=O)CC(=O)C"}, {"compound_id": 3231374, "pref_name": "PROPANAMIDE, 3,3'-DITHIOBIS[N-METHYL-", "inchikey": "QUHFFYTTZGTUQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O2S2/c1-9-7(11)3-5-13-14-6-4-8(12)10-2/h3-6H2,1-2H3,(H,9,11)(H,10,12)", "smiles": "CNC(=O)CCSSCCC(=O)NC"}, {"compound_id": 3240791, "pref_name": "6-HYDROXY-7-METHOXYL-4-PHENYLCOUMARIN", "inchikey": "AZELSOYQOIUPBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3", "smiles": "COc1cc2c(cc1O)c(cc(=O)o2)c1ccccc1"}, {"compound_id": 3193577, "pref_name": "OTONECINE", "inchikey": "GRAGROPQORVALZ-VKWJFSHESA-N", "smiles": "CN1CC[C@H](C(=O)/C(=CC1)/CO)O"}, {"compound_id": 3203457, "pref_name": "ETHYL ALPHA-OXOTHIOPHEN-2-ACETATE", "inchikey": "GHOVLEQTRNXASK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3S/c1-2-11-8(10)7(9)6-4-3-5-12-6/h3-5H,2H2,1H3", "smiles": "CCOC(=O)C(=O)c1cccs1"}, {"compound_id": 3443033, "pref_name": "10-(3-CHLOROPROPYL)-1,3-DIMETHYL-10H-ACRIDINONE", "inchikey": "NCQOQPVCRVMPIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNO/c1-12-10-13(2)17-16(11-12)20(9-5-8-19)15-7-4-3-6-14(15)18(17)21/h3-4,6-7,10-11H,5,8-9H2,1-2H3", "smiles": "Cc1cc(C)c2C(=O)c3ccccc3N(CCCCl)c2c1"}, {"compound_id": 3217876, "pref_name": "3-(4-HYDROXYPHENYL)-6-METHOXY-4-OXO-4H-1-BENZOPYRAN-7-YL 6-O-ACETYLHEXOPYRANOSIDE (ACETYLGLYCITIN)", "inchikey": "DUBPGEJGGVZKDD-PFKOEMKTSA-N", "inchi": "InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1", "smiles": "CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O"}, {"compound_id": 3433751, "pref_name": "(Z)-3-(2-(3-CHLOROPYRIDIN-2-YL)HYDRAZONO)INDOLIN-2-ONE", "inchikey": "RZDOCNLKCLFCNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN4O/c14-9-5-3-7-15-12(9)18-17-11-8-4-1-2-6-10(8)16-13(11)19/h1-7H,(H,15,18)(H,16,17,19)", "smiles": "Clc1cccnc1N\\N=C\\2/C(=O)Nc3ccccc23"}, {"compound_id": 3258765, "pref_name": "UNDECAFLUOROCYCLOHEXANE", "inchikey": "AWQSRASHARXGAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HF11/c7-1-2(8,9)4(12,13)6(16,17)5(14,15)3(1,10)11/h1H", "smiles": "FC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3250284, "pref_name": "BENZOCLIDINE", "inchikey": "WOICZUZBFJVANR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO2/c16-14(12-4-2-1-3-5-12)17-13-10-11-6-8-15(13)9-7-11/h1-5,11,13H,6-10H2", "smiles": "[H+].[Cl-].O=C(OC1CC2CCN1CC2)c3ccccc3"}, {"compound_id": 3203301, "pref_name": "[5-(1-METHYLPYRROLIDIN-2-YL)PYRIDIN-3-YL] HYDROGEN SULFATE (NICOTINE MET 10-258)", "inchikey": "GAARMTUCEIDIOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O4S/c1-12-4-2-3-10(12)8-5-9(7-11-6-8)16-17(13,14)15/h5-7,10H,2-4H2,1H3,(H,13,14,15)", "smiles": "N1(C)C(CCC1)c2cncc(OS(=O)(O)=O)c2"}, {"compound_id": 3235963, "pref_name": "2-CHLORO-4'-FLUOROACETOPHENONE", "inchikey": "UJZWJOQRSMOFMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2", "smiles": "Fc1ccc(cc1)C(=O)CCl"}, {"compound_id": 3436945, "pref_name": "ETHYL 5-PHENYL-1-PIPERIDIN-4-YL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "BYUXTAKDDOSZAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O2/c1-2-22-17(21)15-12-19-20(14-8-10-18-11-9-14)16(15)13-6-4-3-5-7-13/h3-7,12,14,18H,2,8-11H2,1H3", "smiles": "CCOC(=O)c1cnn(C2CCNCC2)c1c3ccccc3"}, {"compound_id": 3261912, "pref_name": "TRINONYLPHENOL", "inchikey": "RBPAPQWTNWGCGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H60O/c1-4-7-10-13-16-19-22-25-30-28-29-33(34)32(27-24-21-18-15-12-9-6-3)31(30)26-23-20-17-14-11-8-5-2/h28-29,34H,4-27H2,1-3H3", "smiles": "CCCCCCCCCc1c(CCCCCCCCC)c(CCCCCCCCC)c(O)cc1"}, {"compound_id": 3202376, "pref_name": "1-TETRACOSENE", "inchikey": "ZDLBWMYNYNATIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-24H2,2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCC=C"}, {"compound_id": 3445207, "pref_name": "N'-(2-CHLORO-8-METHYLQUINOLIN-3-YL)METHYLIDENE-4-HYDROXY-2H-1,2-BENZOTHIAZINE-3-CARBOHYDRAZIDE1,1-DIOXIDE", "inchikey": "RBHNDYFGZWJAAV-LSHDLFTRSA-N", "inchi": "InChI=1S/C20H15ClN4O4S/c1-11-5-4-6-12-9-13(19(21)23-16(11)12)10-22-24-20(27)17-18(26)14-7-2-3-8-15(14)30(28,29)25-17/h2-10,25-26H,1H3,(H,24,27)/b22-10+", "smiles": "Cc1cccc2cc(\\C=N\\NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)c(Cl)nc12"}, {"compound_id": 3249034, "pref_name": "BENZENESULFONYL CHLORIDE, 2,4-DINITRO-", "inchikey": "SSFSNKZUKDBPIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2O6S/c7-16(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H", "smiles": "[O-][N+](=O)c1cc(c(cc1)S(=O)(=O)Cl)[N+](=O)[O-]"}, {"compound_id": 3246032, "pref_name": "ETHYL 2,4-DIOXOVALERATE", "inchikey": "OYQVQWIASIXXRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O4/c1-3-11-7(10)6(9)4-5(2)8/h3-4H2,1-2H3", "smiles": "CCOC(=O)C(=O)CC(=O)C"}, {"compound_id": 3250063, "pref_name": "2-(CHLOROACETYL)DIBENZOFURAN", "inchikey": "WRIMNMMGJFHYMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClO2/c15-8-12(16)9-5-6-14-11(7-9)10-3-1-2-4-13(10)17-14/h1-7H,8H2", "smiles": "ClCC(=O)C1=CC=C2OC3=CC=CC=C3C2=C1"}, {"compound_id": 3242559, "pref_name": "2,3-DIHYDROXYBENZOIC ACID", "inchikey": "GLDQAMYCGOIJDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)", "smiles": "OC(=O)c1cccc(O)c1O"}, {"compound_id": 3210707, "pref_name": "NICOFORM", "inchikey": "JRFKIOFLCXKVOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c10-5-9-7(11)6-2-1-3-8-4-6/h1-4,10H,5H2,(H,9,11)", "smiles": "OCNC(=O)c1cccnc1"}, {"compound_id": 3219869, "pref_name": "ETHYL 2-[(DIMETHYLAMINO)METHYL]THIAZOLE-4-CARBOXYLATE", "inchikey": "WLZZKIFUEGPCKY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2O2S/c1-4-13-9(12)7-6-14-8(10-7)5-11(2)3/h6H,4-5H2,1-3H3", "smiles": "O=C(OCC)C=1N=C(SC1)CN(C)C"}, {"compound_id": 3196995, "pref_name": "HYDROXYZINE DIHYDROCHLORIDE", "inchikey": "ANOMHKZSQFYSBR-UHFFFAOYSA-N", "inchi": "InChI=1/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H", "smiles": "Cl.Cl.OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1"}, {"compound_id": 3206689, "pref_name": ".ALPHA.-IRIGERMANAL", "inchikey": "GJYZRMAFYKGFKM-FLUGPJFHSA-N", "inchi": "InChI=1S/C31H52O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,14,21,25,27-28,32,34H,9-10,12-13,15-20H2,1-8H3/b22-11+,26-24+", "smiles": "CC1CC=C(C)C(CCC(C)=CCCC2(C)C(CCCO)C(CCC2(C)O)=C(/C)C=O)C1(C)C"}, {"compound_id": 3236414, "pref_name": "ETHYL 2-THENOATE", "inchikey": "JZGZKRJVTIRPOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2S/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1cccs1"}, {"compound_id": 3230941, "pref_name": "1-CYCLOHEXYL-4-HEXYLBENZENE", "inchikey": "ZVVKBAKPLNVTNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28/c1-2-3-4-6-9-16-12-14-18(15-13-16)17-10-7-5-8-11-17/h12-15,17H,2-11H2,1H3", "smiles": "CCCCCCc1ccc(cc1)C1CCCCC1"}, {"compound_id": 3446345, "pref_name": "ETHYL 4-(4'-NITROPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "QSIOYKRYPPHWPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N5O4/c1-2-30-21(27)18-12-22-20-17(13-23-25(20)15-6-4-3-5-7-15)19(18)24-14-8-10-16(11-9-14)26(28)29/h3-13H,2H2,1H3,(H,22,24)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3439077, "pref_name": "N-BIPHENYL-4-YL-4,7-ETHANO-3AH,7AH-CIS-3A,4,7,7ATETRAHYDRO-ISOINDOLIN-DION-(1,3)", "inchikey": "GCAARCZEQAOVRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2O2/c16-10-5-6-11(17-7-10)18-14(19)12-8-1-2-9(4-3-8)13(12)15(18)20/h1-2,5-9,12-13H,3-4H2", "smiles": "Clc1ccc(nc1)N2C(=O)C3C4CCC(C=C4)C3C2=O"}, {"compound_id": 3259957, "pref_name": "QUINO[2,3-B]ACRIDINE-6,7,13,14(5H,12H)-TETRONE, 4,11-DICHLORO-", "inchikey": "QNOGVEMFYBHBED-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H8Cl2N2O4/c21-9-5-1-3-7-13(9)23-15-11(17(7)25)19(27)16-12(20(15)28)18(26)8-4-2-6-10(22)14(8)24-16/h1-6H,(H,23,25)(H,24,26)", "smiles": "Clc1cccc2c1[nH]c1c(c(=O)c3c(c1=O)c(=O)c1cccc(Cl)c1[nH]3)c2=O"}, {"compound_id": 3253380, "pref_name": "CARVOTROLINE", "inchikey": "PMXOASNGMJAYTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18FN3/c19-14-1-2-17-15(11-14)16-12-22(10-6-18(16)21-17)9-5-13-3-7-20-8-4-13/h1-4,7-8,11,21H,5-6,9-10,12H2", "smiles": "Fc1ccc2[nH]c3CCN(CCc4ccncc4)Cc3c2c1"}, {"compound_id": 3432932, "pref_name": "FLUMIOXAZIN", "inchikey": "FOUWCSDKDDHKQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2", "smiles": "Fc1cc2OCC(=O)N(CC#C)c2cc1N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3433872, "pref_name": "3-(4-METHYLFURAN-3-YL)PROPYL BUTYRATE", "inchikey": "PRPIYVSJRFDIOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O3/c1-3-5-12(13)15-7-4-6-11-9-14-8-10(11)2/h8-9H,3-7H2,1-2H3", "smiles": "CCCC(=O)OCCCc1cocc1C"}, {"compound_id": 3228540, "pref_name": "2,6-DIAMINOPURINE", "inchikey": "MSSXOMSJDRHRMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)", "smiles": "OS(=O)(=O)O.Nc1nc2c([nH]cn2)c(N)n1"}, {"compound_id": 3216069, "pref_name": "PRAMLINTIDE", "inchikey": "NRKVKVQDUCJPIZ-MKAGXXMWSA-N", "inchi": "InChI=1S/C171H269N51O53S2/c1-21-81(12)130(163(268)207-110(56-78(6)7)169(274)222-53-33-42-118(222)170(275)221-52-32-41-117(221)160(265)219-135(89(20)230)167(272)206-109(66-125(180)238)151(256)212-128(79(8)9)161(266)186-68-126(239)192-111(70-223)154(259)203-107(64-123(178)236)152(257)218-134(88(19)229)166(271)195-98(136(181)241)57-92-43-45-94(231)46-44-92)214-159(264)116-40-31-51-220(116)127(240)69-187-141(246)101(58-90-34-24-22-25-35-90)199-148(253)105(62-121(176)234)201-149(254)106(63-122(177)235)202-155(260)112(71-224)209-156(261)113(72-225)208-146(251)103(60-93-67-184-75-188-93)205-162(267)129(80(10)11)213-150(255)100(55-77(4)5)198-145(250)102(59-91-36-26-23-27-37-91)200-147(252)104(61-120(175)233)196-137(242)82(13)189-144(249)99(54-76(2)3)197-142(247)96(39-30-50-185-171(182)183)193-143(248)97(47-48-119(174)232)194-165(270)132(86(17)227)215-138(243)83(14)190-157(262)114(73-276)211-168(273)133(87(18)228)216-139(244)84(15)191-164(269)131(85(16)226)217-153(258)108(65-124(179)237)204-158(263)115(74-277)210-140(245)95(173)38-28-29-49-172/h22-27,34-37,43-46,67,75-89,95-118,128-135,223-231,276-277H,21,28-33,38-42,47-66,68-74,172-173H2,1-20H3,(H2,174,232)(H2,175,233)(H2,176,234)(H2,177,235)(H2,178,236)(H2,179,237)(H2,180,238)(H2,181,241)(H,184,188)(H,186,266)(H,187,246)(H,189,249)(H,190,262)(H,191,269)(H,192,239)(H,193,248)(H,194,270)(H,195,271)(H,196,242)(H,197,247)(H,198,250)(H,199,253)(H,200,252)(H,201,254)(H,202,260)(H,203,259)(H,204,263)(H,205,267)(H,206,272)(H,207,268)(H,208,251)(H,209,261)(H,210,245)(H,211,273)(H,212,256)(H,213,255)(H,214,264)(H,215,243)(H,216,244)(H,217,258)(H,218,257)(H,219,265)(H4,182,183,185)/t81-,82-,83-,84-,85+,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-,131-,132-,133-,134-,135-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3[nH]cnc3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc7ccc(O)cc7)C(N)=O"}, {"compound_id": 3210664, "pref_name": "1-(TRICHLOROMETHYL)CYCLOHEXAN-1-OL", "inchikey": "PBYPBMHUTLMVRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11Cl3O/c8-7(9,10)6(11)4-2-1-3-5-6/h11H,1-5H2", "smiles": "OC1(CCCCC1)C(Cl)(Cl)Cl"}, {"compound_id": 3231687, "pref_name": "4-CHLORO-3-NITROBENZENESULPHONAMIDE", "inchikey": "SPZGXONNVLTQDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,(H2,8,12,13)", "smiles": "NS(=O)(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3434526, "pref_name": "(E/Z)-2-(ISOPROPYLCARBAMOYL)-5-CHLORO-N'-((5-METHYLTHIOPHEN-2-YL)METHYLENE)BENZOHYDRAZIDE", "inchikey": "UFHXHSSYGBSDMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClN3O2S/c1-10(2)20-16(22)14-7-5-12(18)8-15(14)17(23)21-19-9-13-6-4-11(3)24-13/h4-10H,1-3H3,(H,20,22)(H,21,23)", "smiles": "CC(C)NC(=O)c1ccc(Cl)cc1C(=O)N\\N=C\\c2ccc(C)s2"}, {"compound_id": 3438141, "pref_name": "5-PHENYL-12-(PYRROLIDIN-1-YL)-3-[2-(MORPHOLIN-4-YL)ETHYL]-1,2,5,6,8,9,10,11,12,12A-DECAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPINE-1,6-DIONE", "inchikey": "AYTFNXFCJGMKAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N6O3/c34-26-23-24-21(31-12-6-7-13-31)10-4-5-14-32(24)27(35)33(20-8-2-1-3-9-20)25(23)28-22(29-26)11-15-30-16-18-36-19-17-30/h1-3,8-9,21,24H,4-7,10-19H2,(H,28,29,34)", "smiles": "O=C1NC(=NC2=C1C3C(CCCCN3C(=O)N2c4ccccc4)N5CCCC5)CCN6CCOCC6"}, {"compound_id": 3438772, "pref_name": "DIMETHYL 4-{4-[2-(TERT-BUTYLAMINO)-2-OXOETHOXY]-3-METHOXYPHENYL}-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "DTENOAKMDFPQMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N2O7/c1-13-19(22(28)31-7)21(20(14(2)25-13)23(29)32-8)15-9-10-16(17(11-15)30-6)33-12-18(27)26-24(3,4)5/h9-11,21,25H,12H2,1-8H3,(H,26,27)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)NC(C)(C)C)c(OC)c2)C(=O)OC)C"}, {"compound_id": 3242329, "pref_name": "PALONIDIPINE", "inchikey": "JMRABJSNOPQDJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34FN3O6/c1-18-24(27(34)38-6)26(22-14-21(33(36)37)12-13-23(22)30)25(19(2)31-18)28(35)39-17-29(3,4)16-32(5)15-20-10-8-7-9-11-20/h7-14,24,26H,15-17H2,1-6H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2cc(ccc2F)[N+]([O-])=O)C(=O)OCC(C)(C)CN(C)Cc3ccccc3)C"}, {"compound_id": 3444497, "pref_name": "4-(3-OXO-3-(5-(N-P-TOLYLSULFAMOYL)NAPHTHALEN-1-YLAMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "JSQLBALKZCRVAN-GHRIWEEISA-N", "inchi": "InChI=1S/C30H26N2O7S/c1-19-10-14-23(15-11-19)32-40(36,37)29-9-5-6-24-25(29)7-4-8-26(24)31-30(35)17-13-22-12-16-27(38-20(2)33)28(18-22)39-21(3)34/h4-18,32H,1-3H3,(H,31,35)/b17-13+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4ccc(C)cc4)cc1OC(=O)C"}, {"compound_id": 3212061, "pref_name": "EPIESTRIOL", "inchikey": "PROQIPRRNZUXQM-ZMSHIADSSA-N", "inchi": "InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3", "smiles": "Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)[C@@H](O)C[C@@H]12)c4cc3"}, {"compound_id": 3251387, "pref_name": "BIFLORIN", "inchikey": "XTZWWMZDVUKEDJ-SPEJKDPOSA-N", "inchi": "InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1", "smiles": "CC1=CC(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2O1"}, {"compound_id": 3216103, "pref_name": "N-ACETYL-\u00df-D-GLUCOSAMINE", "inchikey": "MBLBDJOUHNCFQT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)", "smiles": "O=CC(NC(=O)C)C(O)C(O)C(O)CO"}, {"compound_id": 3453066, "pref_name": "1-(4-ACETYLPHENYL)-4-(4-NITROBENZYLIDENE)-2-METHYL-1HIMIDAZOL-5(4H)-ONE", "inchikey": "IZJJKPFCDYILFL-WOJGMQOQSA-N", "inchi": "InChI=1S/C19H15N3O4/c1-12(23)15-5-9-16(10-6-15)21-13(2)20-18(19(21)24)11-14-3-7-17(8-4-14)22(25)26/h3-11H,1-2H3/b18-11+", "smiles": "CC(=O)c1ccc(cc1)N2C(=N\\C(=C\\c3ccc(cc3)[N+](=O)[O-])\\C2=O)C"}, {"compound_id": 3195815, "pref_name": "5-ETHYLNONAN-2-OL", "inchikey": "WYXKGYXADPUOOM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O/c1-4-6-7-11(5-2)9-8-10(3)12/h10-12H,4-9H2,1-3H3", "smiles": "OC(C)CCC(CC)CCCC"}, {"compound_id": 3259200, "pref_name": "2-BUTENAL, 2-METHYL-4-[3A,4,5,7-TETRAHYDRO-8-HYDROXY-3,3,11,11-TETRAMETHYL-13-(3-METHYL-2-BUTENYL)-7,15-DIOXO-1,5-METHANO-1H,3H,11H-FURO[3,4-G]PYRANO[3,2-B]XANTHEN-1-YL]-, [1R-[1A,1(Z),3A\u00df,5A,14AS*]]-", "inchikey": "COQAPWLZSHQTKA-UHFFFAOYSA-N", "inchi": "InChI=1/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3", "smiles": "O=CC(=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)C)C2=O)C"}, {"compound_id": 3248100, "pref_name": "(2S,3S,4S,5R)-6-[[3-(2-ACETAMIDOETHYL)-1H-INDOL-5-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "DRKQFNYKSNWOTC-PDHYLSHYSA-N", "inchi": "InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/t13-,14-,15+,16-,18?/m0/s1", "smiles": "CC(=NCCc1c[nH]c2ccc(cc12)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3433900, "pref_name": "2-CHLORO-5-(((E)-2-(NITRO((E)-(4-NITROPHENYL)DIAZENYL)METHYLENE)-IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "LITMYPLIFOGWBM-YZORZNRUSA-N", "inchi": "InChI=1S/C16H14ClN7O4/c17-14-6-1-11(9-19-14)10-22-8-7-18-15(22)16(24(27)28)21-20-12-2-4-13(5-3-12)23(25)26/h1-6,9,18H,7-8,10H2/b16-15+,21-20+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\N=Nc3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3241789, "pref_name": "MORPHINE SULPHATE", "inchikey": "OOZBZVAQKFGLOL-VYKNHSEDSA-N", "inchi": "InChI=1/C17H19NO3.H2O4S/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4/h2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4)", "smiles": "CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35.OS(=O)(=O)O"}, {"compound_id": 3215720, "pref_name": "METHYL PROPANOATE", "inchikey": "RJUFJBKOKNCXHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3", "smiles": "CCC(=O)OC"}, {"compound_id": 3440919, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-ETHYLIMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "JRCZROCDAQOKQX-SDNWHVSQSA-N", "inchi": "InChI=1S/C11H14ClN5O2/c1-2-15-5-6-16(11(15)14-17(18)19)8-9-3-4-10(12)13-7-9/h3-4,7H,2,5-6,8H2,1H3/b14-11+", "smiles": "CCN1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-]"}, {"compound_id": 3221238, "pref_name": "DARODIPINE", "inchikey": "QERUYFVNIOLCHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12"}, {"compound_id": 3245460, "pref_name": ".ALPHA.-OXO-INDOLE-3-ACETIC ACID", "inchikey": "DWLVFWDCSFTDOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14)", "smiles": "OC(=O)C(=O)c1c[nH]c2c1cccc2"}, {"compound_id": 2125817, "pref_name": "APITOLISIB", "inchikey": "YOVVNQKCSKSHKT-HNNXBMFYSA-N", "inchi": "InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1", "smiles": "Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12"}, {"compound_id": 3243110, "pref_name": "{4-[5-(4-FLUORO-PHENYL)-2-METHYLSULFANYL-3H-IMIDAZOL-4-YL]-PYRIDIN-2-YL}-(1-PHENYL-ETHYL)-AMINE", "inchikey": "VXPWQNBKEIVYIS-OAHLLOKOSA-N", "inchi": "InChI=1S/C23H21FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15H,1-2H3,(H,25,26)(H,27,28)/t15-/m1/s1", "smiles": "C[C@H](c1ccccc1)Nc1cc(ccn1)c1c(c2ccc(cc2)F)nc([nH]1)SC"}, {"compound_id": 3228529, "pref_name": "OCTYL DOCOSANOATE", "inchikey": "MWSXIWIELAIOBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30(31)32-29-27-25-10-8-6-4-2/h3-29H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC"}, {"compound_id": 3438394, "pref_name": "(S)-3-(7-((DIMETHYLAMINO)METHYL)-6,7,8,9-TETRAHYDROPYRIDO[1,2-A]INDOL-10-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "HEDHFTYBQMXJGI-INIZCTEOSA-N", "inchi": "InChI=1S/C25H26N4O2/c1-28(2)14-16-12-13-20-21(18-10-6-7-11-19(18)29(20)15-16)22-23(25(31)27-24(22)30)26-17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H2,26,27,30,31)/t16-/m0/s1", "smiles": "CN(C)C[C@@H]1CCc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc5n2C1"}, {"compound_id": 3445282, "pref_name": "4-(2-HYDROXYPHENYL)-6-(4'-CHLOROOPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "CMYSPHIEHNZLJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O/c17-11-7-5-10(6-8-11)13-9-14(20-16(18)19-13)12-3-1-2-4-15(12)21/h1-9,21H,(H2,18,19,20)", "smiles": "Nc1nc(cc(n1)c2ccccc2O)c3ccc(Cl)cc3"}, {"compound_id": 3438916, "pref_name": "(Z)-3-(4-CHLOROPHENYL)-2-PHENYL-PROP-2ENOIC ACID", "inchikey": "VRWKAXRIXMCDDY-UVTDQMKNSA-N", "inchi": "InChI=1S/C15H11ClO2/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-10H,(H,17,18)/b14-10-", "smiles": "OC(=O)\\C(=C/c1ccc(Cl)cc1)\\c2ccccc2"}, {"compound_id": 3427500, "pref_name": "1-(4-CYANO-PHENYL)-3-[1-IMINO-2-(2,3,6-TRICHLORO-PHENYL)-ETHYL]-THIOUREA ", "inchikey": "QDPTYKJQAPCMPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl3N4S/c17-12-5-6-13(18)15(19)11(12)7-14(21)23-16(24)22-10-3-1-9(8-20)2-4-10/h1-6H,7H2,(H3,21,22,23,24)", "smiles": "Clc1ccc(Cl)c(CC(=N)NC(=S)Nc2ccc(cc2)C#N)c1Cl"}, {"compound_id": 3245873, "pref_name": "3-PHENYLGLUTARIC ACID", "inchikey": "RZOKZOYSUCSPDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)", "smiles": "[O-]C(=O)CC(CC(=O)[O-])c1ccccc1"}, {"compound_id": 3439283, "pref_name": "1-(2-CHLOROQUINOLIN-3-YL)-3-(3,4-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "QOKQRHLZLMUXAQ-VQHVLOKHSA-N", "inchi": "InChI=1S/C20H16ClNO3/c1-24-18-10-8-13(11-19(18)25-2)7-9-17(23)15-12-14-5-3-4-6-16(14)22-20(15)21/h3-12H,1-2H3/b9-7+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc3ccccc3nc2Cl)cc1OC"}, {"compound_id": 3195037, "pref_name": "DIPHENYL TRIDECYL PHOSPHITE", "inchikey": "OGVJEUDMQQIAPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37O3P/c1-2-3-4-5-6-7-8-9-10-11-18-23-26-29(27-24-19-14-12-15-20-24)28-25-21-16-13-17-22-25/h12-17,19-22H,2-11,18,23H2,1H3", "smiles": "CCCCCCCCCCCCCOP(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3454610, "pref_name": "4-CHLORO-N-(5,6-DIHYDRO-2H-THIAZOLO[3,2-B][1,2,4]THIADIAZOL-2-YLIDENE)ANILINE", "inchikey": "OEDQNXHODSTLFC-FMIVXFBMSA-N", "inchi": "InChI=1S/C10H8ClN3S2/c11-7-1-3-8(4-2-7)12-9-13-10-14(16-9)5-6-15-10/h1-4H,5-6H2/b12-9+", "smiles": "Clc1ccc(cc1)\\N=C/2\\SN3CCSC3=N2"}, {"compound_id": 3444794, "pref_name": "2-PHENYL-2,6,7,8,9-PENTAHYDRO-3H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "OMCXJVGJPRMKTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O/c17-14-10-12(11-6-2-1-3-7-11)15-13-8-4-5-9-16(13)14/h1-3,6-7,12H,4-5,8-10H2", "smiles": "O=C1CC(N=C2CCCCN12)c3ccccc3"}, {"compound_id": 3458496, "pref_name": "N-SINAPOYL-DOPA METHYL ESTER", "inchikey": "AVCJGJXTEAFFPQ-DYLGSBMWSA-N", "inchi": "InChI=1S/C21H23NO8/c1-28-17-10-13(11-18(29-2)20(17)26)5-7-19(25)22-14(21(27)30-3)8-12-4-6-15(23)16(24)9-12/h4-7,9-11,14,23-24,26H,8H2,1-3H3,(H,22,25)/b7-5+/t14-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)\\C=C\\c2cc(OC)c(O)c(OC)c2"}, {"compound_id": 3256060, "pref_name": "1-AMINO-4-HYDROXY-2-(2-(3-METHYLPHENOXY)ETHOXY)ANTHRAQUINONE", "inchikey": "PRFLHIULISVRAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO5/c1-13-5-4-6-14(11-13)28-9-10-29-18-12-17(25)19-20(21(18)24)23(27)16-8-3-2-7-15(16)22(19)26/h2-8,11-12,25H,9-10,24H2,1H3", "smiles": "Cc1cc(OCCOc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)ccc1"}, {"compound_id": 2127914, "pref_name": "PROCAINAMIDE", "inchikey": "REQCZEXYDRLIBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)", "smiles": "CCN(CC)CCNC(=O)c1ccc(N)cc1"}, {"compound_id": 3207632, "pref_name": "ALMOXATONE", "inchikey": "KYXSTSXVEXKFJI-QGZVFWFLSA-N", "inchi": "InChI=1S/C18H19ClN2O3/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13/h2-9,17,20H,10-12H2,1H3/t17-/m1/s1", "smiles": "CNC[C@@H]1CN(C(=O)O1)c2ccc(OCc3cccc(Cl)c3)cc2"}, {"compound_id": 3262475, "pref_name": "2-[(2,6-DICHLOROBENZOYL)AMINO]-3-[4-(2-HYDROXY-6-METHOXYPHENYL)PHENYL]PROPANOIC ACID", "inchikey": "PHONWYGCWSCOCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19Cl2NO5/c1-31-19-7-3-6-18(27)20(19)14-10-8-13(9-11-14)12-17(23(29)30)26-22(28)21-15(24)4-2-5-16(21)25/h2-11,17,27H,12H2,1H3,(H,26,28)(H,29,30)", "smiles": "COc1cccc(c1c1ccc(cc1)CC(C(=O)O)N=C(c1c(cccc1Cl)Cl)O)O"}, {"compound_id": 3224557, "pref_name": "PYRIOFENONE", "inchikey": "NMVCBWZLCXANER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3", "smiles": "COC1=C(OC)C(OC)=C(C(=O)C2=C(C)C(Cl)=CN=C2OC)C(C)=C1"}, {"compound_id": 3261237, "pref_name": "AMINES, TALLOW, 7+2 EO (R=H)", "inchikey": "GBGLPLCJHOZQBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39NO9/c20-3-7-22-5-1-19-2-6-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-4-21/h19-21H,1-18H2", "smiles": "OCCOCCNCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3252652, "pref_name": "3-FLUORO-4-HYDROXYBENZOIC ACID HYDRATE", "inchikey": "IUSDEKNMCOUBEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5FO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)", "smiles": "Oc1ccc(cc1F)C([O-])=O"}, {"compound_id": 3241121, "pref_name": "3-AMINO-6-(CHLOROMETHYL)PYRAZINECARBONITRILE", "inchikey": "DFKLUMFIWPTGHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN4/c7-1-4-3-10-6(9)5(2-8)11-4/h3H,1H2,(H2,9,10)", "smiles": "Nc1ncc(CCl)nc1C#N"}, {"compound_id": 3201637, "pref_name": "2,2-DIPHENYLBUTYRIC ACID", "inchikey": "ZFTRKIIOOVMXCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O2/c1-2-16(15(17)18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,17,18)", "smiles": "CCC(C(=O)O)(c1ccccc1)c1ccccc1"}, {"compound_id": 2320180, "pref_name": "LERIGLITAZONE", "inchikey": "OXVFDZYQLGRLCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)", "smiles": "CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1"}, {"compound_id": 3221647, "pref_name": "1-ETHYL-4-[3-(3-ETHYL-3H-BENZOXAZOL-2-YLIDENE)PROP-1-ENYL]QUINOLINIUM IODIDE", "inchikey": "ZIENXIAZWJNLEK-UHFFFAOYSA-M", "inchi": "InChI=1/C23H23N2O.HI/c1-3-24-17-16-18(19-11-5-6-12-20(19)24)10-9-15-23-25(4-2)21-13-7-8-14-22(21)26-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].O1C=2C=CC=CC2N(C1=CC=CC3=CC=[N+](C=4C=CC=CC34)CC)CC"}, {"compound_id": 3442483, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-5-(PENTYLOXY)-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "VQEXYTOIUPGNKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25ClN4O3/c1-2-3-4-11-26-17-8-6-15(23(24)25)18-21(9-10-22(17)18)13-14-5-7-16(19)20-12-14/h5,7,12,17H,2-4,6,8-11,13H2,1H3", "smiles": "CCCCCOC1CCC(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3430130, "pref_name": "BUTHIONINE SULFOXIME", "inchikey": "KJQFBVYMGADDTQ-CVSPRKDYSA-N", "inchi": "InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14?/m0/s1", "smiles": "CCCCS(=N)(=O)CC[C@H](N)C(=O)O"}, {"compound_id": 3232175, "pref_name": "N-{4-[(E)-(CARBAMOTHIOYLHYDRAZONO)METHYL]PHENYL}ACETAMIDE", "inchikey": "SRVJKTDHMYAMHA-WUXMJOGZSA-N", "inchi": "InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+", "smiles": "CC(=O)Nc1ccc(C=NNC(N)=S)cc1"}, {"compound_id": 3212749, "pref_name": "PROPANAMIDE, N-[2-[(2-BROMO-6-CYANO-4-NITROPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]-", "inchikey": "IGUCIQQRHZUQKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21BrN6O3/c1-4-19(28)23-18-11-14(26(5-2)6-3)7-8-17(18)24-25-20-13(12-22)9-15(27(29)30)10-16(20)21/h7-11H,4-6H2,1-3H3,(H,23,28)/b25-24+", "smiles": "CCN(CC)c1ccc(N=Nc2c(Br)cc(cc2C#N)[N+](=O)[O-])c(NC(=O)CC)c1"}, {"compound_id": 3454957, "pref_name": "(1S,2S,5S)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)-5-METHYLCYCLOPENTANOL", "inchikey": "CRRIXCGMTAQVGA-NOLJZWGESA-N", "inchi": "InChI=1S/C16H20ClN3O/c1-12-2-5-14(8-13-3-6-15(17)7-4-13)16(12,21)9-20-11-18-10-19-20/h3-4,6-7,10-12,14,21H,2,5,8-9H2,1H3/t12-,14-,16-/m0/s1", "smiles": "C[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn3cncn3"}, {"compound_id": 3248270, "pref_name": "SODIUM 4-(PERFLUORO(2-METHYLPENT-2-EN-3-YL)OXY)BENZENE-1-SULFONATE", "inchikey": "VLOGHPGPUCKSEA-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H5F11O4S/c13-9(14,12(21,22)23)8(7(10(15,16)17)11(18,19)20)27-5-1-3-6(4-2-5)28(24,25)26/h1-4H,(H,24,25,26)", "smiles": "[Na+].[O-]S(=O)(=O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3443978, "pref_name": "CIS-N-(2-BENZHYDRYL-L,3-DIOXAN-5-YL)-N,N-DIMETHYIAMINE OXALATE ", "inchikey": "FLCBTCZLMGSCRA-BQGZAEEGSA-N", "inchi": "InChI=1S/C19H23NO2.C2H2O4/c1-20(2)17-13-21-19(22-14-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;3-1(4)2(5)6/h3-12,17-19H,13-14H2,1-2H3;(H,3,4)(H,5,6)/t17-,19+;", "smiles": "CN(C)[C@@H]1CO[C@@H](OC1)C(c2ccccc2)c3ccccc3.OC(=O)C(=O)O"}, {"compound_id": 3242754, "pref_name": "O-A-D-GLUCOPYRANOSYL-(1<U+2192>4)-O-A-D-GLUCOPYRANOSYL-(1<U+2192>4)-D-GLUCITOL", "inchikey": "GWDSXPQBYYRTLO-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O16/c19-1-5(22)9(24)10(25)6(23)4-31-17-15(30)13(28)16(8(3-21)33-17)34-18-14(29)12(27)11(26)7(2-20)32-18/h5-30H,1-4H2", "smiles": "OCC(O)C(O)C(O)C(O)COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O"}, {"compound_id": 3210696, "pref_name": "BENZENESULFONIC ACID, 2-AMINO-, PHENYL ESTER", "inchikey": "DELFPZLNAZAZRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3S/c13-11-8-4-5-9-12(11)17(14,15)16-10-6-2-1-3-7-10/h1-9H,13H2", "smiles": "Nc1c(cccc1)S(=O)(=O)Oc1ccccc1"}, {"compound_id": 3234902, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-DIAMINO-2-METHOXY-", "inchikey": "TUXJTJITXCHUEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3/c1-20-10-6-9(16)11-12(13(10)17)15(19)8-5-3-2-4-7(8)14(11)18/h2-6H,16-17H2,1H3", "smiles": "COc1cc(N)c2C(=O)c3ccccc3C(=O)c2c1N"}, {"compound_id": 3450322, "pref_name": "N-(BIPHENYL-2-YL)-3-CHLOROPYRAZINE-2-CARBOXAMIDE", "inchikey": "UAUPYOPLQGSJPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClN3O/c18-16-15(19-10-11-20-16)17(22)21-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11H,(H,21,22)", "smiles": "Clc1nccnc1C(=O)Nc2ccccc2c3ccccc3"}, {"compound_id": 3226837, "pref_name": "BENZOIC ACID, 4-AMINO-2-CHLORO-", "inchikey": "MBDUKNCPOPMRJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)", "smiles": "Nc1cc(Cl)c(cc1)C(=O)O"}, {"compound_id": 3218677, "pref_name": "AMISULPRIDE-MET 48 -724", "inchikey": "QVRAYVUZIYBLCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H45ClN3O16S/c1-4-33(30,26-21(38)17(34)19(36)23(48-26)28(41)42,27-22(39)18(35)20(37)24(49-27)29(43)44)8-6-7-12(33)11-32-25(40)13-9-16(50(45,46)5-2)14(31)10-15(13)47-3/h9-10,12,17-24,26-27,34-39H,4-8,11,31H2,1-3H3,(H,32,40)(H,41,42)(H,43,44)", "smiles": "S(=O)(c1c(N)cc(OC)c(C(NCC2N(C3C(C(C(C(O3)C(O)=O)O)O)O)(C4C(C(C(C(O4)C(O)=O)O)O)O)(CCC2)(Cl)CC)=O)c1)(CC)=O"}, {"compound_id": 3214648, "pref_name": "4-(4-METHYL-3-PENTENYL)CYCLOHEX-3-ENE-1-CARBONITRILE", "inchikey": "YLVMNUKZYAGOOK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,13H,3,5,7-9H2,1-2H3", "smiles": "N#CC1CC=C(CCC=C(C)C)CC1"}, {"compound_id": 3205355, "pref_name": "DISODIUM 6-HYDROXY-5-((3-SULPHONATOPHENYL)AZO)NAPHTHALENE-2-SULPHONATE", "inchikey": "LMOKZRGFJDEEMO-FBMGVBCBSA-N", "inchi": "InChI=1S/C16H12N2O7S2.2Na/c19-15-7-4-10-8-13(27(23,24)25)5-6-14(10)16(15)18-17-11-2-1-3-12(9-11)26(20,21)22;;/h1-9,17H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-16+;;", "smiles": "[Na+].[Na+].[O-][S](=O)(=O)c1cccc(NN=C2C(=O)C=Cc3cc(ccc23)[S]([O-])(=O)=O)c1"}, {"compound_id": 3255428, "pref_name": "6-NITRO-2-TOLUONITRILE", "inchikey": "BOTPDHNZLRJZOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c1-6-3-2-4-8(10(11)12)7(6)5-9/h2-4H,1H3", "smiles": "Cc1cccc(c1C#N)[N+](=O)[O-]"}, {"compound_id": 3455941, "pref_name": "METHYL SULFOXAFLOR", "inchikey": "IBVQNRSDGMYWNV-RLXJOQACSA-N", "inchi": "InChI=1S/C11H12F3N3OS/c1-10(2,19(3,18)17-7-15)8-4-5-9(16-6-8)11(12,13)14/h4-6H,1-3H3/i1T3", "smiles": "[3H]C([3H])([3H])C(C)(c1ccc(nc1)C(F)(F)F)S(=O)(=NC#N)C"}, {"compound_id": 3245115, "pref_name": "CICUTOL", "inchikey": "OGSBOMXZSBQDPF-SUTYWZMXSA-N", "smiles": "CCCC/C=C/C=C/C=C/C#CC#CCCCO"}, {"compound_id": 3238628, "pref_name": "METHYL [3S-(3A,3AA,6A,8AA)]-OCTAHYDRO-7,7-DIMETHYL-8-METHYLENE-1H-3A,6-METHANOAZULENE-3-CARBOXYLATE", "inchikey": "DZVKVIGAEDEAIN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O2/c1-10-12-5-6-13(14(17)18-4)16(12)8-7-11(9-16)15(10,2)3/h11-13H,1,5-9H2,2-4H3", "smiles": "O=C(OC)C1CCC2C(=C)C(C)(C)C3CCC12C3"}, {"compound_id": 3442654, "pref_name": "2-AMINO-4-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-6-[(4-CHLOROPHENYL)SULFANYL]PYRIDINE-3,5-DICARBONITRILE", "inchikey": "RYNNHMYGVXZXNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13Cl2N5S/c1-12-2-7-19-13(8-12)9-16(21(25)29-19)20-17(10-26)22(28)30-23(18(20)11-27)31-15-5-3-14(24)4-6-15/h2-9H,1H3,(H2,28,30)", "smiles": "Cc1ccc2nc(Cl)c(cc2c1)c3c(C#N)c(N)nc(Sc4ccc(Cl)cc4)c3C#N"}, {"compound_id": 3232267, "pref_name": "ETHYL 4-OXO-3-(PHENYLMETHOXY)PIPERIDINE-1-CARBOXYLATE", "inchikey": "SZYRUOZKAHIWLV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19NO4/c1-2-19-15(18)16-9-8-13(17)14(10-16)20-11-12-6-4-3-5-7-12/h3-7,14H,2,8-11H2,1H3", "smiles": "O=C(OCC)N1CCC(=O)C(OCC=2C=CC=CC2)C1"}, {"compound_id": 3223125, "pref_name": "NORBORNANE-2-CARBONITRILE", "inchikey": "GAHKEUUHTHVKEA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11N/c9-5-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2", "smiles": "N#CC1CC2CCC1C2"}, {"compound_id": 3240052, "pref_name": "PHENOL, 3-[1-HYDROXY-2-[(METHYLAMINO)METHYL]CYCLOHEXYL]- (TRAMADOL-O-DESMETHYLNOR)", "inchikey": "CJXNQQLTDXASSR-OCCSQVGLSA-N", "inchi": "InChI=1S/C14H21NO2/c1-15-10-12-5-2-3-8-14(12,17)11-6-4-7-13(16)9-11/h4,6-7,9,12,15-17H,2-3,5,8,10H2,1H3/t12-,14+/m1/s1", "smiles": "C1(C(CNC)CCCC1)(O)c2cc(O)ccc2"}, {"compound_id": 3210074, "pref_name": "BIS(TRIPHENYLPHOSPHINE)NICKEL(II) CHLORIDE", "inchikey": "MJTXZFPYBLEHPE-UHFFFAOYSA-L", "smiles": "Cl[Ni](Cl)([P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1"}, {"compound_id": 2320543, "pref_name": "TACRINE", "inchikey": "YLJREFDVOIBQDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)", "smiles": "Nc1c2c(nc3ccccc13)CCCC2"}, {"compound_id": 3459260, "pref_name": "(5Z)-5-((5-NITROFURAN-2-YL)METHYLENE)-2-(4-PHENYLTHIAZOL-2-YLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "VJZLGSHRONBGTJ-JYRVWZFOSA-N", "inchi": "InChI=1S/C17H10N4O4S2/c22-15-13(8-11-6-7-14(25-11)21(23)24)27-17(19-15)20-16-18-12(9-26-16)10-4-2-1-3-5-10/h1-9H,(H,18,19,20,22)/b13-8-", "smiles": "[O-][N+](=O)c1oc(\\C=C\\2/S\\C(=N\\c3nc(cs3)c4ccccc4)\\NC2=O)cc1"}, {"compound_id": 3431242, "pref_name": "5-METHYL-2-(4-(METHYLSULFONYL)PHENYL)-3-PHENYL-1H-INDOLE", "inchikey": "VFTJNWIPDOVECS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO2S/c1-15-8-13-20-19(14-15)21(16-6-4-3-5-7-16)22(23-20)17-9-11-18(12-10-17)26(2,24)25/h3-14,23H,1-2H3", "smiles": "Cc1ccc2[nH]c(c3ccc(cc3)S(=O)(=O)C)c(c4ccccc4)c2c1"}, {"compound_id": 3451869, "pref_name": "2-(4-HYDROXY-3-METHOXYPHENYL)-3-(2-PIPERAZIN-1-YLETHYL)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "OWEWZYMNHOVMBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3O3S/c1-22-14-10-12(2-3-13(14)20)16-19(15(21)11-23-16)9-8-18-6-4-17-5-7-18/h2-3,10,16-17,20H,4-9,11H2,1H3", "smiles": "COc1cc(ccc1O)C2SCC(=O)N2CCN3CCNCC3"}, {"compound_id": 3441250, "pref_name": "N-(3-((2-CHLOROTHIAZOL-5-YL)METHYL)THIAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "HZFPNFMODYVKJR-YFHOEESVSA-N", "inchi": "InChI=1S/C7H7ClN4O2S2/c8-6-9-3-5(16-6)4-11-1-2-15-7(11)10-12(13)14/h3H,1-2,4H2/b10-7-", "smiles": "[O-][N+](=O)\\N=C\\1/SCCN1Cc2cnc(Cl)s2"}, {"compound_id": 3456686, "pref_name": "3-(3-CHLOROPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "YLHAMOPTRQBQMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClF3OS/c10-6-2-1-3-7(4-6)15-5-8(14)9(11,12)13/h1-4H,5H2", "smiles": "FC(F)(F)C(=O)CSc1cccc(Cl)c1"}, {"compound_id": 3211411, "pref_name": "7-CHLORO-5-(2-CHLOROPHENYL)-1,3-DIHYDRO-2H-BENZO-1,4-DIAZEPIN-2-ONE 4-OXIDE", "inchikey": "OJDGPERBKOETAX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10Cl2N2O2/c16-9-5-6-13-11(7-9)15(19(21)8-14(20)18-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,18,20)", "smiles": "O=C1NC=2C=CC(Cl)=CC2C(C=3C=CC=CC3Cl)=N(=O)C1"}, {"compound_id": 3220943, "pref_name": "2',3,4,4',5-PENTABROMOBIPHENYL", "inchikey": "HAEVZKQZBJMVLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-7-1-2-8(9(14)5-7)6-3-10(15)12(17)11(16)4-6/h1-5H", "smiles": "BrC1=CC=C(C(Br)=C1)C1=CC(Br)=C(Br)C(Br)=C1;Brc1ccc(c(Br)c1)c2cc(Br)c(Br)c(Br)c2"}, {"compound_id": 3203381, "pref_name": "CEPHAELINE", "inchikey": "DTGZHCFJNDAHEN-OZEXIGSWSA-N", "inchi": "InChI=1/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3", "smiles": "OC=1C=C2C(=CC1OC)C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC"}, {"compound_id": 3443641, "pref_name": "4-(2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-1-PHENYL-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "YBABOECCOVZGSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N3O2S/c27-19-12-6-11-18-20(19)21(25-23(29)26(18)15-8-2-1-3-9-15)16-13-14-7-4-5-10-17(14)24-22(16)28/h1-5,7-10,13,21H,6,11-12H2,(H,24,28)(H,25,29)", "smiles": "O=C1CCCC2=C1C(NC(=S)N2c3ccccc3)C4=Cc5ccccc5NC4=O"}, {"compound_id": 3460063, "pref_name": "4-[2-(3,4-DIMETHOXY-PHENYL)-ETHYLAMINO]-2-(HYDROXY-PHENYL-METHYL)-BUTYRIC ACID METHYL ESTER", "inchikey": "JHAWMFYGVUBJJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO5/c1-25-18-10-9-15(13-19(18)26-2)11-12-22-14-17(21(24)27-3)20(23)16-7-5-4-6-8-16/h4-10,13,17,20,22-23H,11-12,14H2,1-3H3", "smiles": "COC(=O)C(CNCCc1ccc(OC)c(OC)c1)C(O)c2ccccc2"}, {"compound_id": 3243072, "pref_name": "5-AZATHIANAPHTHENE", "inchikey": "MKYRMMMSZSVIGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NS/c1-3-8-5-6-2-4-9-7(1)6/h1-5H", "smiles": "s1ccc2c1ccnc2"}, {"compound_id": 3221191, "pref_name": "1,4-DICHLORO-2-METHOXYBENZENE", "inchikey": "QKMNFFSBZRGHDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3", "smiles": "COc1cc(Cl)ccc1Cl"}, {"compound_id": 3260274, "pref_name": "SAPONARIOSIDE C", "inchikey": "ZBSSZCXOZOTLAH-KTYMEJKUSA-N", "inchi": "InChI=1S/C59H94O29/c1-54(2)13-15-59(16-14-56(4)23(24(59)17-54)7-8-30-55(3)11-10-32(86-49-41(71)33(63)25(62)20-79-49)58(6,52(76)77)31(55)9-12-57(30,56)5)53(78)88-51-45(75)46(87-50-44(74)39(69)35(65)27(19-61)83-50)37(67)29(85-51)22-81-48-43(73)40(70)36(66)28(84-48)21-80-47-42(72)38(68)34(64)26(18-60)82-47/h7,24-51,60-75H,8-22H2,1-6H3,(H,76,77)/t24-,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,55+,56+,57+,58-,59-/m0/s1", "smiles": "C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O"}, {"compound_id": 3439571, "pref_name": "6-BROMO-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)-3-(4-(2-NITROBENZYLIDENEAMINO)PHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "FXNXNOJRLXIBHL-CHSHITCJSA-N", "inchi": "InChI=1S/C34H22BrCl2N5O3/c35-23-12-17-30-26(19-23)34(43)41(25-15-13-24(14-16-25)38-20-22-7-2-4-11-31(22)42(44)45)32(39-30)18-21-6-1-3-10-29(21)40-33-27(36)8-5-9-28(33)37/h1-17,19-20,40H,18H2/b38-20+", "smiles": "[O-][N+](=O)c1ccccc1\\C=N\\c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl"}, {"compound_id": 3219622, "pref_name": "(2-CHLOROETHOXY)METHANEDIOL", "inchikey": "VHCHUZXKUGQCMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7ClO3/c4-1-2-7-3(5)6/h3,5-6H,1-2H2", "smiles": "ClCCOC(O)O"}, {"compound_id": 3457501, "pref_name": "3-BENZO[1,3]DIOXOL-5-YL-6-METHOXY-8,8-DIMETHYL-9,10-DIHYDRO-8H-PYRANO[2,3-F]CHROMEN-4-ONE", "inchikey": "WKRMCULZWUPGIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20O6/c1-22(2)7-6-13-20-14(9-18(24-3)21(13)28-22)19(23)15(10-25-20)12-4-5-16-17(8-12)27-11-26-16/h4-5,8-10H,6-7,11H2,1-3H3", "smiles": "COc1cc2C(=O)C(=COc2c3CCC(C)(C)Oc13)c4ccc5OCOc5c4"}, {"compound_id": 3438690, "pref_name": "3-[(3,4,5-TRIMETHOXYPHENYL)METHYL]-1,2,4-TRIAZOLE-5-THIONE", "inchikey": "RSXWIHXBRQTJGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O3S/c1-16-8-4-7(5-9(17-2)11(8)18-3)6-10-13-12(19)15-14-10/h4-5H,6H2,1-3H3", "smiles": "COc1cc(CC2=NC(=S)N=N2)cc(OC)c1OC"}, {"compound_id": 3442241, "pref_name": "N-(4-FLUOROPHENYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "JECJPKPQCUXRRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F4N3/c1-11-9-16(12-3-2-4-13(10-12)18(20,21)22)17(25-24-11)23-15-7-5-14(19)6-8-15/h2-10H,1H3,(H,23,25)", "smiles": "Cc1cc(c(Nc2ccc(F)cc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3453366, "pref_name": "N-(2-METHYL-4-NITROPHENYL)-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE", "inchikey": "YXULZPWXSDIWRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N2O4S/c1-9-7-11(19(20)21)5-6-13(9)18-24(22,23)12-4-2-3-10(8-12)14(15,16)17/h2-8,18H,1H3", "smiles": "Cc1cc(ccc1NS(=O)(=O)c2cccc(c2)C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 3235674, "pref_name": "3-METHYL-2-BUTENYL 2-METHYLCROTONATE", "inchikey": "WTDWXMWAIMIKSI-WEVVVXLNSA-N", "inchi": "InChI=1/C10H16O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5-6H,7H2,1-4H3", "smiles": "O=C(OCC=C(C)C)C(=CC)C"}, {"compound_id": 3205473, "pref_name": "5,6,7,8-TETRAHYDROPTERIDINE", "inchikey": "IDAICLIJTRXNER-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)", "smiles": "C1CNc2ncncc2N1"}, {"compound_id": 3432784, "pref_name": "3-(2-HYDROXYPHENYL)-1-(THIOPHEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "WNCXWTPPRZUAKU-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H10O2S/c14-11-5-2-1-4-10(11)7-8-12(15)13-6-3-9-16-13/h1-9,14H/b8-7+", "smiles": "Oc1ccccc1\\C=C\\C(=O)c2cccs2"}, {"compound_id": 3225671, "pref_name": "ACETAMIDE, N-[3-[(2-CYANOETHYL)AMINO]-4-METHOXYPHENYL]-", "inchikey": "OVTCINJDJPHUBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O2/c1-9(16)15-10-4-5-12(17-2)11(8-10)14-7-3-6-13/h4-5,8,14H,3,7H2,1-2H3,(H,15,16)", "smiles": "COc1ccc(NC(=O)C)cc1NCCC#N"}, {"compound_id": 3444382, "pref_name": "((1S,4AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)METHANOL", "inchikey": "WSKGRAGZAQRSED-FXJNCMGBSA-N", "inchi": "InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18?,19-,20-/m1/s1", "smiles": "CC(C)c1ccc2c(CCC3[C@@](C)(CO)CCC[C@]23C)c1"}, {"compound_id": 3195182, "pref_name": "1-ETHYL-2-(3-METHYLBUT-2-ENYL)CYCLOPENTAN-1-OL", "inchikey": "IQMDCJXRLRJIMO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-4-12(13)9-5-6-11(12)8-7-10(2)3/h7,11,13H,4-6,8-9H2,1-3H3", "smiles": "OC1(CC)CCCC1CC=C(C)C"}, {"compound_id": 3233303, "pref_name": "6-CHLORO-2,4-BIS(2-CHLOROPHENYL)-3-(4-CHLOROPHENYL)-3,4-DIHYDROQUINAZOLIN-4-OL", "inchikey": "UGUCDYZEIOZSSC-UHFFFAOYSA-N", "inchi": "InChI=1/C26H16Cl4N2O/c27-16-9-12-18(13-10-16)32-25(19-5-1-3-7-22(19)29)31-24-14-11-17(28)15-21(24)26(32,33)20-6-2-4-8-23(20)30/h1-15,33H", "smiles": "ClC1=CC=C(C=C1)N2C(=NC3=CC=C(Cl)C=C3C2(O)C=4C=CC=CC4Cl)C=5C=CC=CC5Cl"}, {"compound_id": 3244097, "pref_name": "2-[4-[3-[2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-YLIDENE]PROPYL]-1-PIPERAZINYL]ETHYL DECANOATE", "inchikey": "UIKWDDSLMBHIFT-UHFFFAOYSA-N", "inchi": "InChI=1/C33H43F3N2O2S/c1-2-3-4-5-6-7-8-15-32(39)40-24-23-38-21-19-37(20-22-38)18-11-13-27-28-12-9-10-14-30(28)41-31-17-16-26(25-29(27)31)33(34,35)36/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3", "smiles": "O=C(OCCN1CCN(CCC=C2C=3C=CC=CC3SC4=CC=C(C=C42)C(F)(F)F)CC1)CCCCCCCCC"}, {"compound_id": 3231453, "pref_name": "ACETAMIDE, N-(3-NITROPHENYL)-", "inchikey": "KFTYNYHJHKCRKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O3/c1-6(11)9-7-3-2-4-8(5-7)10(12)13/h2-5H,1H3,(H,9,11)", "smiles": "CC(=O)Nc1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3241683, "pref_name": "7-HYDROXY-3-(2-METHYLBUT-3-EN-2-YL)-6-(3-METHYLBUT-2-EN-1-YL)-2H-1-BENZOPYRAN-2-ONE", "inchikey": "HEPYYVMIJBDNIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O3/c1-6-19(4,5)15-10-14-9-13(8-7-12(2)3)16(20)11-17(14)22-18(15)21/h6-7,9-11,20H,1,8H2,2-5H3", "smiles": "CC(C)=CCC1=C(O)C=C2OC(=O)C(=CC2=C1)C(C)(C)C=C"}, {"compound_id": 3255283, "pref_name": "CYCLOPAMINE", "inchikey": "QASFUMOKHFSJGL-LAFRSMQTSA-N", "smiles": "CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1"}, {"compound_id": 3223043, "pref_name": "ANATABINE", "inchikey": "SOPPBXUYQGUQHE-JTQLQIEISA-N", "smiles": "C1C=CCN[C@@H]1C2=CN=CC=C2"}, {"compound_id": 3246476, "pref_name": "2-[(8-BROMOOCTYL)OXY]TETRAHYDRO-2H-PYRAN", "inchikey": "JCRBYQZIJFWGOO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25BrO2/c14-10-6-3-1-2-4-7-11-15-13-9-5-8-12-16-13/h13H,1-12H2", "smiles": "BrCCCCCCCCOC1OCCCC1"}, {"compound_id": 3214174, "pref_name": "C16 ALCOHOL, 6 EO, 1 PO", "inchikey": "ITYRJCDEIIMQMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-38-30-31(2)39-29-28-37-27-26-36-25-24-35-23-22-34-21-20-33-19-17-32/h31-32H,3-30H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOCC(OCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3436994, "pref_name": "2-AMINO-5-OXO-4-(2-(4-METHYLPHENYL)-1H-INDOL-3-YL)-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "IXOJDIVXSJMNQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N3O2/c1-14-9-11-15(12-10-14)24-22(16-5-2-3-6-18(16)28-24)21-17(13-26)25(27)30-20-8-4-7-19(29)23(20)21/h2-3,5-6,9-12,21,28H,4,7-8,27H2,1H3", "smiles": "Cc1ccc(cc1)c2[nH]c3ccccc3c2C4C(=C(N)OC5=C4C(=O)CCC5)C#N"}, {"compound_id": 3231604, "pref_name": "METHYL 4-OXO-2-BUTENOATE", "inchikey": "CRBJVPSOOMDSPT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6O3/c1-8-5(7)3-2-4-6/h2-4H,1H3", "smiles": "O=CC=CC(=O)OC"}, {"compound_id": 3213292, "pref_name": "[D-MEO-GLU6]MC-FR", "inchikey": "TUXKJPGQNPVSCV-LBEBTBASSA-N", "inchi": "InChI=1S/C53H74N10O12/c1-30(27-31(2)42(74-8)29-37-19-14-11-15-20-37)22-23-38-32(3)45(65)60-40(52(73)75-9)24-25-43(64)63(7)35(6)48(68)57-34(5)47(67)61-41(28-36-17-12-10-13-18-36)50(70)62-44(51(71)72)33(4)46(66)59-39(49(69)58-38)21-16-26-56-53(54)55/h10-15,17-20,22-23,27,31-34,38-42,44H,6,16,21,24-26,28-29H2,1-5,7-9H3,(H,57,68)(H,58,69)(H,59,66)(H,60,65)(H,61,67)(H,62,70)(H,71,72)(H4,54,55,56)/b23-22+,30-27+/t31-,32-,33-,34+,38-,39-,40+,41-,42-,44+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(OC)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC3=CC=CC=C3)=O)=O)=O)=O"}, {"compound_id": 3233967, "pref_name": "LENTHIONINE", "inchikey": "DZKOKXZNCDGVRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2", "smiles": "C1SSCSSS1"}, {"compound_id": 3221032, "pref_name": "2,4-DINITROPHENYL THIOCYANATE", "inchikey": "XQDQRCRASHAZBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H", "smiles": "[O-][N+](=O)c1cc(c(SC#N)cc1)[N+](=O)[O-]"}, {"compound_id": 3448486, "pref_name": "(Z)-4'-CHLORO-2-(4-TRIFLUOROMETH YLPHENOXYMETHYL)BENZOPHENONE-O-METHYLOXIME", "inchikey": "CTBSQHVZSMEJMH-MEFGMAGPSA-N", "inchi": "InChI=1S/C22H17ClF3NO2/c1-28-27-21(15-6-10-18(23)11-7-15)20-5-3-2-4-16(20)14-29-19-12-8-17(9-13-19)22(24,25)26/h2-13H,14H2,1H3/b27-21-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2COc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3439118, "pref_name": "(2,4-DIFLUORO-PHENYL)-[1-(2,4-DIFLUORO-PHENYL)-BUT-3-ENYL]-AMINE", "inchikey": "NJTNFMWVKNWTDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F4N/c1-2-3-15(12-6-4-10(17)8-13(12)19)21-16-7-5-11(18)9-14(16)20/h2,4-9,15,21H,1,3H2", "smiles": "Fc1ccc(NC(CC=C)c2ccc(F)cc2F)c(F)c1"}, {"compound_id": 3236890, "pref_name": "4-AMINO-N-(P-TOLYL)TOLUENE-2-SULPHONAMIDE", "inchikey": "VZZGFQREUXMKFR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16N2O2S/c1-10-3-7-13(8-4-10)16-19(17,18)14-9-12(15)6-5-11(14)2/h3-9,16H,15H2,1-2H3", "smiles": "O=S(=O)(NC1=CC=C(C=C1)C)C2=CC(N)=CC=C2C"}, {"compound_id": 3435049, "pref_name": "1-(3-METHOXYPROPYL)-2-(NITROMETHYLENE)IMIDAZOLIDINE", "inchikey": "GJARZTFLRVAIEM-BQYQJAHWSA-N", "inchi": "InChI=1S/C8H15N3O3/c1-14-6-2-4-10-5-3-9-8(10)7-11(12)13/h7,9H,2-6H2,1H3/b8-7+", "smiles": "COCCCN1CCN/C/1=C\\[N+](=O)[O-]"}, {"compound_id": 3437150, "pref_name": "(E)-N-(2-HYDROXYETHYL)-3-(2-METHOXYPHENYL)ACRYLAMIDE", "inchikey": "RESCTOBKYJIMHJ-VOTSOKGWSA-N", "inchi": "InChI=1S/C12H15NO3/c1-16-11-5-3-2-4-10(11)6-7-12(15)13-8-9-14/h2-7,14H,8-9H2,1H3,(H,13,15)/b7-6+", "smiles": "COc1ccccc1\\C=C\\C(=O)NCCO"}, {"compound_id": 3433831, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 4-METHYLBENZOATE", "inchikey": "RMDJZTUKVGCCNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13BrClF3N2O2/c1-12-2-4-14(5-3-12)20(29)30-11-28-18(13-6-8-15(23)9-7-13)16(10-27)17(22)19(28)21(24,25)26/h2-9H,11H2,1H3", "smiles": "Cc1ccc(cc1)C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F"}, {"compound_id": 3216707, "pref_name": "BIS(2,3-EPOXYPROPYL) 3,4,5,6-TETRACHLOROPHTHALATE", "inchikey": "QSDWFFRGNSHCEP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10Cl4O6/c15-9-7(13(19)23-3-5-1-21-5)8(10(16)12(18)11(9)17)14(20)24-4-6-2-22-6/h5-6H,1-4H2", "smiles": "O=C(OCC1OC1)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2C(=O)OCC3OC3"}, {"compound_id": 2124258, "pref_name": "IMIPRAMINE HYDROCHLORIDE", "inchikey": "XZZXIYZZBJDEEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;/h3-6,8-11H,7,12-15H2,1-2H3;1H", "smiles": "CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl"}, {"compound_id": 3197126, "pref_name": "[2-ISOPROPOXYETHYL]BENZENE", "inchikey": "FMPXLXBVYDFXIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-10(2)12-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(C)OCCc1ccccc1"}, {"compound_id": 3231525, "pref_name": "N-ETHYL-N',N''-BIS(ISOPROPYL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "JXSQHULMJXTBLU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22N6/c1-6-12-9-15-10(13-7(2)3)17-11(16-9)14-8(4)5/h7-8H,6H2,1-5H3,(H3,12,13,14,15,16,17)", "smiles": "N=1C(=NC(=NC1NC(C)C)NC(C)C)NCC"}, {"compound_id": 3247553, "pref_name": "BENZYL METHYL SULFIDE", "inchikey": "OFQPKKGMNWASPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3", "smiles": "CSCc1ccccc1"}, {"compound_id": 3457759, "pref_name": "1'-[(5-CHLORO-2-THIENYL)METHYL]-5-METHOXYSPIRO[FURO[3,2-B]PYRIDINE-3,3'-INDOL]-2'(1'H)-ONE", "inchikey": "CRTQMGVQJDVRGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN2O4/c1-25-17-9-7-15-18(22-17)20(11-26-15)13-4-2-3-5-14(13)23(19(20)24)10-12-6-8-16(21)27-12/h2-9H,10-11H2,1H3", "smiles": "COc1ccc2OCC3(C(=O)N(Cc4oc(Cl)cc4)c5ccccc35)c2n1"}, {"compound_id": 3220614, "pref_name": "PHENYLACETYL BROMIDE", "inchikey": "IAKFGFQVHBKCAS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7BrO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "O=C(Br)CC=1C=CC=CC1"}, {"compound_id": 3439737, "pref_name": "ETHYL-2-METHYL-4-(4-NITRO PHENYL)-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE-3-CARBOXYLATE", "inchikey": "VGOZHEKIVYKBQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O4S/c1-3-27-19(24)17-12(2)21-20-22(15-6-4-5-7-16(15)28-20)18(17)13-8-10-14(11-9-13)23(25)26/h4-11,18H,3H2,1-2H3", "smiles": "CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3199873, "pref_name": "A-METHYLBICYCLO[2.2.1]HEPTANE-2-PROPIONALDEHYDE OXIME", "inchikey": "BBXNPVHGHWFDRI-KPKJPENVSA-N", "inchi": "InChI=1/C11H19NO/c1-8(7-12-13)4-11-6-9-2-3-10(11)5-9/h7-11,13H,2-6H2,1H3", "smiles": "ON=CC(C)CC1CC2CCC1C2"}, {"compound_id": 3233928, "pref_name": "N-BUTYL-4-CHLORO-3-NITROBENZENESULPHONAMIDE", "inchikey": "LODDEMCQPHNFSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O4S/c1-2-3-6-12-18(16,17)8-4-5-9(11)10(7-8)13(14)15/h4-5,7,12H,2-3,6H2,1H3", "smiles": "CCCCNS(=O)(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3232956, "pref_name": "ETHANOL, 2,2'-[[4-[(3,5-DINITRO-2-THIENYL)AZO]PHENYL]IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "YPNBSXJSFUWYMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N5O8S/c1-12(24)30-9-7-21(8-10-31-13(2)25)15-5-3-14(4-6-15)19-20-18-16(22(26)27)11-17(32-18)23(28)29/h3-6,11H,7-10H2,1-2H3/b20-19+", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1ccc(cc1)N=Nc1c(cc(s1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3436680, "pref_name": "9-HYDROXY-5-P-TOLYL-8H-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6-ONE", "inchikey": "AAUJPOQBZNLLDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O5/c1-10-2-4-11(5-3-10)17-12-6-15-16(25-9-24-15)7-13(12)19(21)14-8-23-20(22)18(14)17/h2-7,21H,8-9H2,1H3", "smiles": "Cc1ccc(cc1)c2c3C(=O)OCc3c(O)c4cc5OCOc5cc24"}, {"compound_id": 3214729, "pref_name": "PERFLUOROMETHYLDECALIN", "inchikey": "LWRNQOBXRHWPGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11F20/c12-1-2(13,6(19,20)10(27,28)9(25,26)4(1,15)16)5(17,18)8(23,24)7(21,22)3(1,14)11(29,30)31", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F"}, {"compound_id": 3200186, "pref_name": "2-AMINO-1,4-DIHYDRO-4-OXOPTERIDINE-7-CARBOXYLIC ACID", "inchikey": "NZLJLZVXWBEGCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)9-1-2(10-4)6(14)15/h1H,(H,14,15)(H3,8,10,11,12,13)", "smiles": "Nc1nc(=O)c2c([nH]1)nc(cn2)C(=O)O"}, {"compound_id": 3442385, "pref_name": "(4-CHLOROPHENYL)(DIMETHOXYPHOSPHORYL)METHYL 2-(3-(TRIFLUOROMETHYL)PHENOXY)ACETATE", "inchikey": "ASSMCDJDGFFFDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClF3O6P/c1-25-29(24,26-2)17(12-6-8-14(19)9-7-12)28-16(23)11-27-15-5-3-4-13(10-15)18(20,21)22/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2"}, {"compound_id": 2127894, "pref_name": "PRAMIPEXOLE", "inchikey": "FASDKYOPVNHBLU-ZETCQYMHSA-N", "inchi": "InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1", "smiles": "CCCN[C@H]1CCc2nc(N)sc2C1"}, {"compound_id": 3220074, "pref_name": "N-(2-HYDROXYETHYL)-N'-{1-METHYL-1-[3-(1-METHYLETHENYL)PHENYL]ETHYL}UREA", "inchikey": "KAODWGNGVLOIAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O2/c1-11(2)12-6-5-7-13(10-12)15(3,4)17-14(19)16-8-9-18/h5-7,10,18H,1,8-9H2,2-4H3,(H2,16,17,19)", "smiles": "CC(=C)c1cccc(c1)C(C)(C)NC(=O)NCCO"}, {"compound_id": 3457738, "pref_name": "2-(1-((5-(2,3-DIFLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHYL)PIPERIDIN-4-YL)2H-BENZO[D][1,2,3]TRIAZOLE", "inchikey": "ZEFIJWHKINWYHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F2N6O/c21-15-5-3-4-14(19(15)22)20-24-23-18(29-20)12-27-10-8-13(9-11-27)28-25-16-6-1-2-7-17(16)26-28/h1-7,13H,8-12H2", "smiles": "Fc1cccc(c1F)c2oc(CN3CCC(CC3)n4nc5ccccc5n4)nn2"}, {"compound_id": 3229471, "pref_name": "SODIUM CYCLOPENT-2-ENE-1-UNDECANOATE", "inchikey": "PCZFVTPRFQOIND-UHFFFAOYSA-M", "inchi": "InChI=1/C16H28O2.Na/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15;/h9,12,15H,1-8,10-11,13-14H2,(H,17,18);/q;+1/p-1", "smiles": "[Na+].O=C([O-])CCCCCCCCCCC1C=CCC1"}, {"compound_id": 3459499, "pref_name": "N2,N4-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)-N6-METHYL-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "SMJZCFDPIHFQDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N10/c1-12-8-18(25)16-10-14(4-6-20(16)28-12)30-23-32-22(27-3)33-24(34-23)31-15-5-7-21-17(11-15)19(26)9-13(2)29-21/h4-11H,1-3H3,(H2,25,28)(H2,26,29)(H3,27,30,31,32,33,34)", "smiles": "CNc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc4ccc5nc(C)cc(N)c5c4)n1"}, {"compound_id": 3204388, "pref_name": "4-[[5-[(DIMETHYLAMINO)SULPHONYL]-2-METHYLPHENYL]AZO]-N-(2-ETHOXYPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "IJSNKMYMVCHZJC-UHFFFAOYSA-N", "inchi": "InChI=1/C28H28N4O5S/c1-5-37-25-13-9-8-12-23(25)29-28(34)22-16-19-10-6-7-11-21(19)26(27(22)33)31-30-24-17-20(15-14-18(24)2)38(35,36)32(3)4/h6-17,33H,5H2,1-4H3,(H,29,34)", "smiles": "O=C(NC=1C=CC=CC1OCC)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4C)S(=O)(=O)N(C)C)=C2O"}, {"compound_id": 3243769, "pref_name": "METHYL CYANOACETATE", "inchikey": "ANGDWNBGPBMQHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3", "smiles": "COC(=O)CC#N"}, {"compound_id": 2127517, "pref_name": "NEPICASTAT", "inchikey": "YZZVIKDAOTXDEB-JTQLQIEISA-N", "inchi": "InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1", "smiles": "NCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1"}, {"compound_id": 3194376, "pref_name": "FLUCIPRAZINE", "inchikey": "UOQIGMZTLWHOOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29FN2O2/c1-2-21(10-4-3-5-11-21)26-17-20(25)16-23-12-14-24(15-13-23)19-8-6-18(22)7-9-19/h1,6-9,20,25H,3-5,10-17H2", "smiles": "OC(COC1(CCCCC1)C#C)CN2CCN(CC2)c3ccc(F)cc3"}, {"compound_id": 3448358, "pref_name": "HEPTYL FORMATE", "inchikey": "XEAMDSXSXYAICO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3", "smiles": "CCCCCCCOC=O"}, {"compound_id": 3253251, "pref_name": "M-(METHYLTHIO)ANILINE", "inchikey": "KCHLDNLIJVSRPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3", "smiles": "CSc1cccc(N)c1"}, {"compound_id": 3236992, "pref_name": "4-CYCLOPENTYL-2-METHYLCYCLOHEXYL ACETATE", "inchikey": "BGTRRNMHLKTFAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-10-9-13(12-5-3-4-6-12)7-8-14(10)16-11(2)15/h10,12-14H,3-9H2,1-2H3", "smiles": "O=C(OC1CCC(CC1C)C2CCCC2)C"}, {"compound_id": 2128075, "pref_name": "ROCILETINIB", "inchikey": "HUFOZJXAKZVRNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)", "smiles": "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1"}, {"compound_id": 3251885, "pref_name": "MORPHOLINE, 4-(P-TOLYLSULFONYL)-", "inchikey": "NBTTYMBZXDHFCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3S/c1-10-2-4-11(5-3-10)16(13,14)12-6-8-15-9-7-12/h2-5H,6-9H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N1CCOCC1"}, {"compound_id": 3209568, "pref_name": "TRIMETHOXY[3-(THIIRANYLMETHOXY)PROPYL]SILANE", "inchikey": "NFHVFZMZVQOWHO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O4SSi/c1-10-15(11-2,12-3)6-4-5-13-7-9-8-14-9/h9H,4-8H2,1-3H3", "smiles": "O(CCC[Si](OC)(OC)OC)CC1SC1"}, {"compound_id": 3200621, "pref_name": "2-PYRIDINECARBONITRILE", "inchikey": "FFNVQNRYTPFDDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H", "smiles": "N#Cc1ccccn1"}, {"compound_id": 2324703, "pref_name": "PHI-101", "inchikey": "ULVAGWVTXBTFRN-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H19FN4O2S/c20-13-4-1-3-12(9-13)6-7-15-10-16(24-19(21)26)17(27-15)18(25)23-14-5-2-8-22-11-14/h1,3-4,9-10,14,22H,2,5,8,11H2,(H,23,25)(H3,21,24,26)/t14-/m0/s1", "smiles": "NC(=O)Nc1cc(C#Cc2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1"}, {"compound_id": 3442170, "pref_name": "3-(3-CHLORO-4-TRIFLUOROMETHYLBENZENESELENONYL)-[1,2,4]TRIAZOLE-1-CARBOXYLIC ACID DIETHYLAMIDE", "inchikey": "BQXAVBUSEHOYBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClF3N4O3Se/c1-3-21(4-2)13(23)22-8-19-12(20-22)26(24,25)9-5-6-10(11(15)7-9)14(16,17)18/h5-8H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)[Se](=O)(=O)c2ccc(c(Cl)c2)C(F)(F)F"}, {"compound_id": 3453013, "pref_name": "(R/S)1-[4-(4-BROMOPHENYL)PHTHALAZIN-1-YLTHIO]-3-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]PROPAN-2-OL", "inchikey": "HYPKAOYIUDBAJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29BrN4O2S/c1-35-26-9-5-4-8-25(26)33-16-14-32(15-17-33)18-22(34)19-36-28-24-7-3-2-6-23(24)27(30-31-28)20-10-12-21(29)13-11-20/h2-13,22,34H,14-19H2,1H3", "smiles": "COc1ccccc1N2CCN(CC(O)CSc3nnc(c4ccc(Br)cc4)c5ccccc35)CC2"}, {"compound_id": 3254729, "pref_name": "GUANIDINIUM DIHYDROGEN PHOSPHATE", "inchikey": "CEDDGDWODCGBFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5N3.H3O4P/c2-1(3)4;1-5(2,3)4/h(H5,2,3,4);(H3,1,2,3,4)", "smiles": "C(=[NH2+])(N)N.OP(=O)(O)[O-]"}, {"compound_id": 3254259, "pref_name": "1,3,7,8-TETRACHLORODIBENZODIOXIN", "inchikey": "VPTDIAYLYJBYQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-1-8(16)12-11(2-5)17-9-3-6(14)7(15)4-10(9)18-12/h1-4H", "smiles": "Clc1cc(Cl)c2Oc3cc(Cl)c(Cl)cc3Oc2c1"}, {"compound_id": 3247397, "pref_name": "4-BENZOYLBENZONITRILE", "inchikey": "YSZWJJANSNFQMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H", "smiles": "O=C(c1ccccc1)c1ccc(cc1)C#N"}, {"compound_id": 3434404, "pref_name": "CARABRYL 2-CHLORONICOTINATE", "inchikey": "VTSWFAJYAHZUBP-WKCJXZIJSA-N", "inchi": "InChI=1S/C21H24ClNO4/c1-11(26-20(25)13-5-4-8-23-18(13)22)6-7-15-16-9-14-12(2)19(24)27-17(14)10-21(15,16)3/h4-5,8,11,14-17H,2,6-7,9-10H2,1,3H3/t11?,14-,15?,16+,17-,21-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4cccnc4Cl"}, {"compound_id": 3250974, "pref_name": "3-HYDROXY-2-QUINOXALINECARBOXYLIC ACID", "inchikey": "NMOWGWOAPRKWIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14)", "smiles": "[O-]C(=O)c1nc2c([nH]c1=O)cccc2"}, {"compound_id": 3437899, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-3-(4-NITROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "DVXFMKPVGLHTKR-NVQSTNCTSA-N", "inchi": "InChI=1S/C28H24ClN5O4/c1-38-24-13-7-19(8-14-24)25-18-26(32-15-2-3-16-32)33(23-6-4-5-20(29)17-23)28(35)27(25)31-30-21-9-11-22(12-10-21)34(36)37/h4-14,17-18H,2-3,15-16H2,1H3/b31-30+", "smiles": "COc1ccc(cc1)C2=C(N=Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3458225, "pref_name": "5-(2-BROMOPHENYL)-1-(2,4-DICHLOROPHENYL)-4-METHYL-N-MORPHOLINO-1H-PYRAZOLE-3-CARBOXAMIDE", "inchikey": "GEGJABYLALYXFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19BrCl2N4O2/c1-13-19(21(29)26-27-8-10-30-11-9-27)25-28(18-7-6-14(23)12-17(18)24)20(13)15-4-2-3-5-16(15)22/h2-7,12H,8-11H2,1H3,(H,26,29)", "smiles": "Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccccc3Br)C(=O)NN4CCOCC4"}, {"compound_id": 3232975, "pref_name": "METHYL THIOCYANATE", "inchikey": "VYHVQEYOFIYNJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3NS/c1-4-2-3/h1H3", "smiles": "CSC#N"}, {"compound_id": 3454139, "pref_name": "N2-(5-CHLORO-2-METHYLPHENYL)-N3,5,6-TRIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "DRGNYRQNMREPFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN4O2/c1-8-5-6-11(17)7-12(8)21-16(23)14-13(15(22)18-4)19-9(2)10(3)20-14/h5-7H,1-4H3,(H,18,22)(H,21,23)", "smiles": "CNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2C"}, {"compound_id": 3210381, "pref_name": "4,4'-DI-TERT-BUTYL-DIPHENYLAMINE", "inchikey": "OPEKHRGERHDLRK-UHFFFAOYSA-N", "smiles": "CC(C1=CC=C(NC2=CC=C(C(C)(C)C)C=C2)C=C1)(C)C"}, {"compound_id": 3197221, "pref_name": "PHOSPHOGLYCOLOHYDROXAMIC ACID", "inchikey": "BAXHHWZKQZIJID-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)", "smiles": "O=C(COP(=O)(O)O)NO"}, {"compound_id": 2321389, "pref_name": "CHLOROBUTANOL", "inchikey": "OSASVXMJTNOKOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3", "smiles": "CC(C)(O)C(Cl)(Cl)Cl"}, {"compound_id": 3210212, "pref_name": "FLUOPYRAM", "inchikey": "KVDJTXBXMWJJEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)", "smiles": "FC(F)(F)c1cnc(CCNC(=O)c2ccccc2C(F)(F)F)c(Cl)c1"}, {"compound_id": 3231423, "pref_name": "SODIUM 4-[[4-[(NITROPHENYL)NITROSOAMINO]PHENYL]AZO]BENZENESULPHONATE", "inchikey": "IDKOWUHJHMOTPZ-UHFFFAOYSA-M", "inchi": "InChI=1/C18H13N5O6S.Na/c24-21-22(17-3-1-2-4-18(17)23(25)26)15-9-5-13(6-10-15)19-20-14-7-11-16(12-8-14)30(27,28)29;/h1-12H,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=NN(C1=CC=C(N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C=C1)C=3C=CC=CC3[N+](=O)[O-]"}, {"compound_id": 3440665, "pref_name": "REL-LAMBDA CYHALOTHRIN", "inchikey": "ZXQYGBMAQZUVMI-RDDWSQKMSA-N", "inchi": "InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m1/s1", "smiles": "CC1(C)[C@H](\\C=C(/Cl)\\C(F)(F)F)[C@@H]1C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2"}, {"compound_id": 3237370, "pref_name": "VENLAFAXINE MET 22 -533", "inchikey": "FDGUWAXVQHIMPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H35NO11S/c1-24(2)13-16(14-7-9-15(32-3)10-8-14)23(11-5-4-6-12-23)34-22-20(35-36(29,30)31)18(26)17(25)19(33-22)21(27)28/h7-10,16-20,22,25-26H,4-6,11-13H2,1-3H3,(H,27,28)(H,29,30,31)", "smiles": "O(C3OC(C(O)=O)C(O)C(O)C3OS(=O)(O)=O)C1(CCCCC1)C(CN(C)C)c2ccc(OC)cc2"}, {"compound_id": 3455376, "pref_name": "N-(3-CHLORO-4-(1,1,2,2-TETRAFLUOROETHYLTHIO)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "BHVZCLPCHPGLTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClF6N2O2S/c17-8-6-7(4-5-11(8)28-16(22,23)14(20)21)24-15(27)25-13(26)12-9(18)2-1-3-10(12)19/h1-6,14H,(H2,24,25,26,27)", "smiles": "FC(F)C(F)(F)Sc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl"}, {"compound_id": 3242609, "pref_name": "3-ACETYL-10,11-DIHYDRO-5H-DIBENZO[C,G]CHROMEN-8(9H)-ONE", "inchikey": "HEDVCJIUEKLCCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O3/c1-11(20)12-5-6-15-14(7-12)10-22-19-9-16-13(8-17(15)19)3-2-4-18(16)21/h5-9H,2-4,10H2,1H3", "smiles": "CC(=O)c1ccc-2c(COc3cc4C(=O)CCCc4cc-23)c1"}, {"compound_id": 3204944, "pref_name": "2-(DODECYLAMINO)ETHANOL", "inchikey": "HCYSJBICYOIBLS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16/h15-16H,2-14H2,1H3", "smiles": "OCCNCCCCCCCCCCCC"}, {"compound_id": 3460335, "pref_name": "N-(2-METHOXYBENZYL)-2-[(3-METHYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "JPHFFZKZKKMSND-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N5O3S/c1-13-20(28)24-19-15-8-4-5-9-16(15)23-21(26(19)25-13)30-12-18(27)22-11-14-7-3-6-10-17(14)29-2/h3-10H,11-12H2,1-2H3,(H,22,27)", "smiles": "COc1ccccc1CNC(=O)CSC2=Nc3ccccc3C4=NC(=O)C(=NN24)C"}, {"compound_id": 3197968, "pref_name": "4-(DECAN-5-YL)BENZENE-1-SULFONIC ACID (C10-LAS)", "inchikey": "KIIODTIGNUGDLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O3S/c1-3-5-7-9-14(8-6-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCC)CCCCC"}, {"compound_id": 3219316, "pref_name": "SODIUM 2-MERCAPTOBENZOTHIOLATE", "inchikey": "VLDHWMAJBNWALQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H5NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+1/p-1", "smiles": "[Na+].[S-]C1=NC2=CC=CC=C2S1"}, {"compound_id": 3238377, "pref_name": "3-HYDROXY-4-[[4-[[4-[(2-HYDROXY-6-SULPHO-1-NAPHTHYL)AZO]-O-TOLYL]METHYL]-M-TOLYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, SODIUM SALT", "inchikey": "ABBSBYHPQCRHGI-NFSGFYSESA-N", "inchi": "InChI=1S/C35H28N4O11S3/c1-19-13-25(36-38-33-29-10-8-27(51(42,43)44)16-23(29)5-12-31(33)40)6-3-21(19)15-22-4-7-26(14-20(22)2)37-39-34-30-11-9-28(52(45,46)47)17-24(30)18-32(35(34)41)53(48,49)50/h3-14,16-18,33-34H,15H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b38-36+,39-37+", "smiles": "[Na+].[Na+].[Na+].Cc1cc(NN=C2C(=O)C=Cc3cc(ccc23)[S]([O-])(=O)=O)ccc1Cc4ccc(NN=C5/C(=O)C(=Cc6cc(ccc56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc4C"}, {"compound_id": 3216176, "pref_name": "3,5-DIBROMOANTHRANILIC ACID", "inchikey": "WNABMWFLKQEGCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Br2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)", "smiles": "Nc1c(Br)cc(Br)cc1C(O)=O"}, {"compound_id": 3253026, "pref_name": "1-HYDROXY-2-[(6-O-\u00df-D-XYLOPYRANOSYL-\u00df-D-GLUCOPYRANOSYL)OXY]ANTHRAQUINONE", "inchikey": "GCGGSVAWTYHZBI-CVQRFVFPSA-N", "inchi": "InChI=1/C25H26O13/c26-12-7-35-24(22(33)18(12)29)36-8-14-20(31)21(32)23(34)25(38-14)37-13-6-5-11-15(19(13)30)17(28)10-4-2-1-3-9(10)16(11)27/h1-6,12,14,18,20-26,29-34H,7-8H2", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(O)C(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)=CC=C13"}, {"compound_id": 3203382, "pref_name": "1-BENZYL-3-[(1-METHYLETHOXY)CARBONYL]PYRIDINIUM CHLORIDE", "inchikey": "QOLZSDCQKOPCHX-UHFFFAOYSA-M", "inchi": "InChI=1/C16H18NO2.ClH/c1-13(2)19-16(18)15-9-6-10-17(12-15)11-14-7-4-3-5-8-14;/h3-10,12-13H,11H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OC(C)C)C1=CC=C[N+](=C1)CC=2C=CC=CC2"}, {"compound_id": 2123608, "pref_name": "DEFEROXAMINE MESYLATE", "inchikey": "IDDIJAWJANBQLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)", "smiles": "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O"}, {"compound_id": 3434882, "pref_name": "2-EXO-BUTOXY-1,4-CINEOLE", "inchikey": "ZKPFHYZAJWKIKY-MRVWCRGKSA-N", "inchi": "InChI=1S/C14H24O3/c1-5-6-12(15)16-11-9-14(10(2)3)8-7-13(11,4)17-14/h10-11H,5-9H2,1-4H3/t11-,13-,14-/m1/s1", "smiles": "CCCC(=O)O[C@@H]1C[C@]2(CC[C@@]1(C)O2)C(C)C"}, {"compound_id": 3217925, "pref_name": "N-(3-ACETYL-4-HYDROXYPHENYL)BENZENESULPHONAMIDE", "inchikey": "RHTBRALULSRRQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO4S/c1-10(16)13-9-11(7-8-14(13)17)15-20(18,19)12-5-3-2-4-6-12/h2-9,15,17H,1H3", "smiles": "CC(=O)c1c(O)ccc(NS(=O)(=O)c2ccccc2)c1"}, {"compound_id": 3258599, "pref_name": "DIETHYL (E)-(3,7-DIMETHYL-2,6-OCTADIENYL)MALONATE", "inchikey": "CNARYHFSSZYVQJ-SDNWHVSQSA-N", "inchi": "InChI=1/C17H28O4/c1-6-20-16(18)15(17(19)21-7-2)12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3", "smiles": "O=C(OCC)C(C(=O)OCC)CC=C(C)CCC=C(C)C"}, {"compound_id": 3457558, "pref_name": "N1,N4-DIBENZYL-N1,N4-BIS(4-BROMOPHENYL)FUMARAMIDE", "inchikey": "VJOXWLBJJPCFKK-FMQUCBEESA-N", "inchi": "InChI=1S/C30H24Br2N2O2/c31-25-11-15-27(16-12-25)33(21-23-7-3-1-4-8-23)29(35)19-20-30(36)34(22-24-9-5-2-6-10-24)28-17-13-26(32)14-18-28/h1-20H,21-22H2/b20-19+", "smiles": "Brc1ccc(cc1)N(Cc2ccccc2)C(=O)\\C=C\\C(=O)N(Cc3ccccc3)c4ccc(Br)cc4"}, {"compound_id": 2127941, "pref_name": "PRX-08066", "inchikey": "IENZFHBNCRQMNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)", "smiles": "N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F"}, {"compound_id": 3247941, "pref_name": "A-METHYL[1,1'-BIPHENYL]-4-METHANOL", "inchikey": "GOISDOCZKZYADO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11,15H,1H3", "smiles": "OC(C=1C=CC(=CC1)C=2C=CC=CC2)C"}, {"compound_id": 3241787, "pref_name": "N-(4-CHLORO-6-(CYCLOPENTYLAMINO)-1,3,5-TRIAZIN-2-YL)-N-ETHYLACETAMIDE", "inchikey": "SJONDWFGXJKKJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18ClN5O/c1-3-18(8(2)19)12-16-10(13)15-11(17-12)14-9-6-4-5-7-9/h9H,3-7H2,1-2H3,(H,14,15,16,17)", "smiles": "CCN(C(=O)C)c1nc(NC2CCCC2)nc(Cl)n1"}, {"compound_id": 3225356, "pref_name": "SODIUM PHOSPHINATE", "inchikey": "SIGUVTURIMRFDD-UHFFFAOYSA-M", "inchi": "InChI=1S/Na.H3O2P/c;1-3-2/h;3H2,(H,1,2)/q+1;/p-1", "smiles": "[Na+].[H]P([H])([O-])=O"}, {"compound_id": 3236244, "pref_name": "4-AMINO-2,3-XYLENOL", "inchikey": "UBKPLLYABUUFCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-5-6(2)8(10)4-3-7(5)9/h3-4,10H,9H2,1-2H3", "smiles": "Cc1c(N)ccc(O)c1C"}, {"compound_id": 3241219, "pref_name": "STEARYL PHOSPHATE", "inchikey": "UHGIMQLJWRAPLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h2-18H2,1H3,(H2,19,20,21)", "smiles": "CCCCCCCCCCCCCCCCCCOP(O)(O)=O"}, {"compound_id": 3199770, "pref_name": "METHYL 3-METHYLBICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLATE", "inchikey": "NCDNOKVFSOMXCA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c1-6-7-3-4-8(5-7)9(6)10(11)12-2/h3-4,6-9H,5H2,1-2H3", "smiles": "O=C(OC)C1C2C=CC(C2)C1C"}, {"compound_id": 3428823, "pref_name": "3,5-BIS-(4-CHLORO-BENZYLIDENE)-PIPERIDIN-4-ONE ", "inchikey": "LBNHBGZGFHYLAA-KAVGSWPWSA-N", "inchi": "InChI=1S/C19H15Cl2NO/c20-17-5-1-13(2-6-17)9-15-11-22-12-16(19(15)23)10-14-3-7-18(21)8-4-14/h1-10,22H,11-12H2/b15-9+,16-10+", "smiles": "Clc1ccc(\\C=C\\2/CNC\\C(=C/c3ccc(Cl)cc3)\\C2=O)cc1"}, {"compound_id": 3215678, "pref_name": "1,3-BUTANEDIOL DIACETATE", "inchikey": "MPAGVACEWQNVQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3", "smiles": "CC(CCOC(C)=O)OC(C)=O"}, {"compound_id": 3456681, "pref_name": "1,1,1-TRIFLUORO-3-(2-ISOPROPYLPHENYLTHIO)PROPAN-2-ONE", "inchikey": "BBZUQRJLYMWCPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13F3OS/c1-8(2)9-5-3-4-6-10(9)17-7-11(16)12(13,14)15/h3-6,8H,7H2,1-2H3", "smiles": "CC(C)c1ccccc1SCC(=O)C(F)(F)F"}, {"compound_id": 3439904, "pref_name": "2,6-DITERTIARYBUTYLPIPERIDIN-4-ONE", "inchikey": "HFFPAGMBINLHLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25NO/c1-12(2,3)10-7-9(15)8-11(14-10)13(4,5)6/h10-11,14H,7-8H2,1-6H3", "smiles": "CC(C)(C)C1CC(=O)CC(N1)C(C)(C)C"}, {"compound_id": 3232921, "pref_name": "DECANE, 1,10-DIBROMO-", "inchikey": "GTQHJCOHNAFHRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20Br2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-10H2", "smiles": "BrCCCCCCCCCCBr"}, {"compound_id": 3432368, "pref_name": "1-(3-(FURAN-2-YL)-4,5-DIHYDRO-5-(3,4,5-TRIMETHOXYPHENYL)(PYRAZOL-1-YL)ETHANONE ", "inchikey": "IAQIRHKCAFXUKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O5/c1-11(21)20-14(10-13(19-20)15-6-5-7-25-15)12-8-16(22-2)18(24-4)17(9-12)23-3/h5-9,14H,10H2,1-4H3", "smiles": "COc1cc(cc(OC)c1OC)C2CC(=NN2C(=O)C)c3occc3"}, {"compound_id": 3227493, "pref_name": "GLYCINE, N-[(2-HYDROXY-5-NONYLPHENYL)METHYL]-N-METHYL-, MONOSODIUM SALT", "inchikey": "XKGBTJJNMMJRDL-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H31NO3/c1-3-4-5-6-7-8-9-10-16-11-12-18(21)17(13-16)14-20(2)15-19(22)23/h11-13,21H,3-10,14-15H2,1-2H3,(H,22,23)", "smiles": "[Na+].CCCCCCCCCc1cc(CN(C)CC(=O)[O-])c(O)cc1"}, {"compound_id": 3244196, "pref_name": "(1,1'-BIPHENYL)-4-OL, 2,2',4',6,6'-PENTACHLORO-", "inchikey": "RZLUZWTWKRJNJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5O/c13-5-1-7(14)11(8(15)2-5)12-9(16)3-6(18)4-10(12)17/h1-4,18H", "smiles": "Oc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3435827, "pref_name": "2-(2-CARBOXYPHENYLSULFANYL)-N-(4-METHYLPHENYL)ACETAMIDE", "inchikey": "ZJQONISSTWPHPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO3S/c1-11-6-8-12(9-7-11)17-15(18)10-21-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)", "smiles": "Cc1ccc(NC(=O)CSc2ccccc2C(=O)O)cc1"}, {"compound_id": 3454509, "pref_name": "N-PROPYL-2-(PROPYLAMINO)-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "KKOXONSYSWLHKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26N2O3S/c1-5-7-15-11-9-14(3,4)10-12(17)13(11)20(18,19)16-8-6-2/h15-16H,5-10H2,1-4H3", "smiles": "CCCNC1=C(C(=O)CC(C)(C)C1)S(=O)(=O)NCCC"}, {"compound_id": 3455154, "pref_name": "(1R,2R,5S)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)-5-ISOBUTYLCYCLOPENTANOL", "inchikey": "DEIIFEDOBNMWDY-YQVWRLOYSA-N", "inchi": "InChI=1S/C19H26ClN3O/c1-14(2)9-16-5-6-17(10-15-3-7-18(20)8-4-15)19(16,24)11-23-13-21-12-22-23/h3-4,7-8,12-14,16-17,24H,5-6,9-11H2,1-2H3/t16-,17+,19+/m0/s1", "smiles": "CC(C)C[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3233628, "pref_name": "NONYLPHENOL-9-ETHOXYLATE SULFATE (NPEO9-SO4)", "inchikey": "SPRDWZPIHOHLNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H60O13S/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)45-30-28-43-26-24-41-22-20-39-18-16-37-14-15-38-17-19-40-21-23-42-25-27-44-29-31-46-47(34,35)36/h10-13H,2-9,14-31H2,1H3,(H,34,35,36)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)CCCCCCCCC"}, {"compound_id": 3223279, "pref_name": "LEAD", "inchikey": "WABPQHHGFIMREM-UHFFFAOYSA-N", "inchi": "InChI=1S/Pb", "smiles": "[Pb]"}, {"compound_id": 3244141, "pref_name": "HEXANE-2,5-DIOL", "inchikey": "OHMBHFSEKCCCBW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3", "smiles": "OC(C)CCC(O)C"}, {"compound_id": 3437552, "pref_name": "5-((8-(4-TERT-BUTYLPHENYL)OCTYLAMINO)(4-(HEXYLOXY)PHENYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "DTBQYSNXKOXLMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H54N2O5/c1-7-8-9-16-27-42-31-24-22-30(23-25-31)39-33(32-34(40)43-37(5,6)44-35(32)41)38-26-15-13-11-10-12-14-17-28-18-20-29(21-19-28)36(2,3)4/h18-25,38-39H,7-17,26-27H2,1-6H3", "smiles": "CCCCCCOc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)NCCCCCCCCc3ccc(cc3)C(C)(C)C)cc1"}, {"compound_id": 3249993, "pref_name": "(2-BUTYL-5-NITRO-1-BENZOFURAN-3-YL)(4-HYDROXYPHENYL)METHANONE", "inchikey": "ZJZKLBXEGZKOBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO5/c1-2-3-4-16-18(19(22)12-5-8-14(21)9-6-12)15-10-7-13(20(23)24)11-17(15)25-16/h5-11,21H,2-4H2,1H3", "smiles": "CCCCc1c(C(=O)c2ccc(O)cc2)c2ccc(cc2o1)[N+](=O)[O-]"}, {"compound_id": 2321763, "pref_name": "EXAMETAZIME", "inchikey": "BPNZYADGDZPRTK-MAEUFBSDSA-N", "inchi": "InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11+,17-12+", "smiles": "C/C(=N\\O)C(C)NCC(C)(C)CNC(C)/C(C)=N/O"}, {"compound_id": 2127446, "pref_name": "MOXAVERINE", "inchikey": "MYCMTMIGRXJNSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3", "smiles": "CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1"}, {"compound_id": 3432191, "pref_name": "SID14731151 ", "inchikey": "PEBUHSRIKMOEDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O3/c1-4-6-8-9(10(14)16-5-2)7(3)12-11(15)13-8/h8H,4-6H2,1-3H3,(H2,12,13,15)", "smiles": "CCCC1NC(=O)NC(=C1C(=O)OCC)C"}, {"compound_id": 3448682, "pref_name": "7,8-DIF-D-DIBOA", "inchikey": "APRIXZQXKRGOGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F2NO3/c9-4-1-2-5-8(7(4)10)14-3-6(12)11(5)13/h1-2,13H,3H2", "smiles": "ON1C(=O)COc2c(F)c(F)ccc12"}, {"compound_id": 3252617, "pref_name": "AMABILINE", "inchikey": "DRVWTOSBCBKXOR-WHOFXGATSA-N", "inchi": "InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1", "smiles": "C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O"}, {"compound_id": 3454311, "pref_name": "9-CARBOXY-2-METHYL-4-OXONONAN-3-AMINIUM CHLORIDE", "inchikey": "POHQJKCJYCTEHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO3.ClH/c1-8(2)11(12)9(13)6-4-3-5-7-10(14)15;/h8,11H,3-7,12H2,1-2H3,(H,14,15);1H", "smiles": "Cl.CC(C)C(N)C(=O)CCCCCC(=O)O"}, {"compound_id": 3429723, "pref_name": "2-(4-FLUOROPHENYL)-5-METHYLBENZO[D]OXAZOLE", "inchikey": "GOANJVMUGIYXOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10FNO/c1-9-2-7-13-12(8-9)16-14(17-13)10-3-5-11(15)6-4-10/h2-8H,1H3", "smiles": "Cc1ccc2oc(nc2c1)c3ccc(F)cc3"}, {"compound_id": 3221099, "pref_name": "METHYL 2-[P-[P-(TRIFLUOROMETHYL)PHENOXY]PHENOXY]PROPIONATE", "inchikey": "MDXGYOOITGBCBW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15F3O4/c1-11(16(21)22-2)23-13-7-9-15(10-8-13)24-14-5-3-12(4-6-14)17(18,19)20/h3-11H,1-2H3", "smiles": "O=C(OC)C(OC1=CC=C(OC2=CC=C(C=C2)C(F)(F)F)C=C1)C"}, {"compound_id": 3260474, "pref_name": "3'-METHOXY-4'-(METHOXYMETHOXY)CINNAMALDEHYDE", "inchikey": "DSMOYXWZPJLKEI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O4/c1-14-9-16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,9H2,1-2H3", "smiles": "O=CC=CC1=CC=C(OCOC)C(OC)=C1"}, {"compound_id": 3438879, "pref_name": "4-CHLORO-1-(4-HYDROXYBENZYLIDENEAMINO)-8-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOXALINE", "inchikey": "ZNOVOYNOAZSBQA-DJKKODMXSA-N", "inchi": "InChI=1S/C17H12ClN5O/c1-10-2-7-13-14(8-10)23-16(15(18)20-13)21-22-17(23)19-9-11-3-5-12(24)6-4-11/h2-9,24H,1H3/b19-9+", "smiles": "Cc1ccc2nc(Cl)c3nnc(\\N=C\\c4ccc(O)cc4)n3c2c1"}, {"compound_id": 3225438, "pref_name": "BENZENESULFONIC ACID, 3-[[4-[(4-ETHOXYPHENYL)AZO]-2,5-DIMETHOXYPHENYL]AZO]-", "inchikey": "OFLKKXQQHQTLJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O6S/c1-4-32-17-10-8-15(9-11-17)23-25-19-13-22(31-3)20(14-21(19)30-2)26-24-16-6-5-7-18(12-16)33(27,28)29/h5-14H,4H2,1-3H3,(H,27,28,29)/b25-23+,26-24+", "smiles": "CCOc1ccc(cc1)N=Nc1cc(OC)c(cc1OC)N=Nc1cccc(c1)S(=O)(=O)O"}, {"compound_id": 3426722, "pref_name": "ATRAZINE", "inchikey": "MXWJVTOOROXGIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)", "smiles": "CCNc1nc(Cl)nc(NC(C)C)n1"}, {"compound_id": 3258400, "pref_name": "2,4,10-TRIOXA-7-AZAUNDECAN-11-OIC ACID, 7-[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]-3-OXO-, METHYL ESTER", "inchikey": "QDGGBOJNWZLJBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22Cl2N4O8/c1-13-10-14(26(6-8-34-20(28)32-2)7-9-35-21(29)33-3)4-5-18(13)24-25-19-16(22)11-15(27(30)31)12-17(19)23/h4-5,10-12H,6-9H2,1-3H3", "smiles": "COC(=O)OCCN(CCOC(=O)OC)c1cc(C)c(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3261218, "pref_name": "DIHYDRO-5-[[4-(1-METHYLETHYL)-1-CYCLOHEXEN-1-YL]METHYL]FURAN-2(3H)-ONE", "inchikey": "WBQWMDBLUQLXSV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-14(15)16-13/h3,10,12-13H,4-9H2,1-2H3", "smiles": "O=C1OC(CC2=CCC(CC2)C(C)C)CC1"}, {"compound_id": 3447953, "pref_name": "2,6-DIMETHYL-N-(4-(P-TOLYLOXY)BENZYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "DGOSVRFEWKNRAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O2/c1-15-4-9-18(10-5-15)28-19-11-7-17(8-12-19)14-24-23(27)22-20-13-6-16(2)21(20)25-26(22)3/h4-5,7-12,16H,6,13-14H2,1-3H3,(H,24,27)", "smiles": "CC1CCc2c1nn(C)c2C(=O)NCc3ccc(Oc4ccc(C)cc4)cc3"}, {"compound_id": 3209712, "pref_name": "[D-LEU1]MC-HPHR", "inchikey": "ZDUORUGJYRAXQK-AWTKRBTQSA-N", "inchi": "InChI=1S/C56H80N10O12/c1-32(2)29-44-53(73)62-42(25-23-38-17-12-10-13-18-38)52(72)65-47(55(76)77)36(6)49(69)61-41(21-16-28-59-56(57)58)51(71)60-40(24-22-33(3)30-34(4)45(78-9)31-39-19-14-11-15-20-39)35(5)48(68)63-43(54(74)75)26-27-46(67)66(8)37(7)50(70)64-44/h10-15,17-20,22,24,30,32,34-36,40-45,47H,7,16,21,23,25-29,31H2,1-6,8-9H3,(H,60,71)(H,61,69)(H,62,73)(H,63,68)(H,64,70)(H,65,72)(H,74,75)(H,76,77)(H4,57,58,59)/b24-22+,33-30+/t34-,35-,36-,40-,41-,42-,43+,44+,45-,47+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=CC=C3)=O)=O)=O)=O"}, {"compound_id": 3195987, "pref_name": "PRIMIDOPHOS", "inchikey": "FBFCWTCMDMUSDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N3O4PS/c1-6-16(11(5)17)13-14-10(4)9-12(15-13)20-21(22,18-7-2)19-8-3/h9H,6-8H2,1-5H3", "smiles": "CCN(c1nc(cc(n1)OP(=S)(OCC)OCC)C)C(=O)C"}, {"compound_id": 3439911, "pref_name": "1,2,6-TRITERTIARYBUTYL-3-METHYLPIPERIDIN-4-ONE", "inchikey": "UTFWMPBJWUBOMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35NO/c1-12-13(20)11-14(16(2,3)4)19(18(8,9)10)15(12)17(5,6)7/h12,14-15H,11H2,1-10H3", "smiles": "CC1C(N(C(CC1=O)C(C)(C)C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3243270, "pref_name": "4-(TRIFLUOROMETHYL)CINNAMIC ACID", "inchikey": "ANRMAUMHJREENI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)", "smiles": "[O-]C(=O)/C=C/c1ccc(cc1)C(F)(F)F"}, {"compound_id": 3226285, "pref_name": "HMTU (SSRE-006)", "inchikey": "BMXUAZSPKJIZRF-UHFFFAOYSA-N", "smiles": "COc1cc(O)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1"}, {"compound_id": 3196736, "pref_name": "3-(2,4-DICHLORO-5-HYDROXYPHENYL)-5-(1,1-DIMETHYLETHYL)-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "YQENSQLEOLRRBD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12Cl2N2O3/c1-12(2,3)10-15-16(11(18)19-10)8-5-9(17)7(14)4-6(8)13/h4-5,17H,1-3H3", "smiles": "O=C1OC(=NN1C2=CC(O)=C(Cl)C=C2Cl)C(C)(C)C"}, {"compound_id": 3218973, "pref_name": "2-HYDROXY-3-(PHOSPHONOOXY)PROPYL (9Z,12Z,15Z)-9,12,15-OCTADECATRIENOATE", "inchikey": "DVNZKWQUAXJYGB-PDBXOOCHSA-N", "inchi": "InChI=1/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h3-4,6-7,9-10,20,22H,2,5,8,11-19H2,1H3,(H2,24,25,26)", "smiles": "O=C(OCC(O)COP(=O)(O)O)CCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 3427954, "pref_name": "2-(4-AMINO-5-IODO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHOXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL ", "inchikey": "XQYBZYKKCLCWEN-WOUKDFQISA-N", "inchi": "InChI=1S/C12H15IN4O4/c1-20-3-6-8(18)9(19)12(21-6)17-2-5(13)7-10(14)15-4-16-11(7)17/h2,4,6,8-9,12,18-19H,3H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1", "smiles": "COC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23"}, {"compound_id": 3259953, "pref_name": "MECARPHON", "inchikey": "PUTUPQVEMBRCAG-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H14NO4PS2/c1-8(7(10)11-2)6(9)5-15-13(4,14)12-3/h5H2,1-4H3/t13-/m1/s1", "smiles": "COC(=O)N(C)C(=O)CSP(=S)(C)OC"}, {"compound_id": 3218352, "pref_name": "TRIS[\u039c-[METHANEDISULPHONATO(2-)]]DIALUMINIUM", "inchikey": "NMTQHSJCFMAVNA-UHFFFAOYSA-H", "inchi": "InChI=1/3CH4O6S2.2Al/c3*2-8(3,4)1-9(5,6)7;;/h3*1H2,(H,2,3,4)(H,5,6,7);;/q;;;2*+3/p-6/rC3H6Al2O18S6/c6-24(7)1-25(8,9)19-5-21-27(12,13)2-26(10,11)20-4(18-24)22-28(14,15)3-29(16,17)23-5/h1-3H2", "smiles": "O=S1(=O)CS(=O)(=O)O[Al]2OS(=O)(=O)CS(=O)(=O)O[Al](OS(=O)(=O)CS(=O)(=O)O2)O1"}, {"compound_id": 3448791, "pref_name": "1-BENZYL-3-(HYDROXY(5-METHOXY-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)METHYL)PIPERIDIN-2-ONE", "inchikey": "RERRMLWHLKBPME-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO5/c1-26-20-16(9-10-18-21(20)28-13-12-27-18)19(24)17-8-5-11-23(22(17)25)14-15-6-3-2-4-7-15/h2-4,6-7,9-10,17,19,24H,5,8,11-14H2,1H3", "smiles": "COc1c2OCCOc2ccc1C(O)C3CCCN(Cc4ccccc4)C3=O"}, {"compound_id": 3456826, "pref_name": "5'-METHOXY-1,3-DIHYDROSPIRO[INDENE-2,2'-[1,4,5{5}]OXAZAPHOSPHOLIDINE]-5'-THIONE", "inchikey": "GNXQVHWLKIOGLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14NO2PS/c1-13-15(16)12-8-11(14-15)6-9-4-2-3-5-10(9)7-11/h2-5H,6-8H2,1H3,(H,12,16)", "smiles": "COP1(=S)NCC2(Cc3ccccc3C2)O1"}, {"compound_id": 3441108, "pref_name": "2-(NITROMETHYLENE)IMIDAZOLIDINE", "inchikey": "OHXNZFJZRFHBLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N3O2/c8-7(9)3-4-5-1-2-6-4/h3,5-6H,1-2H2", "smiles": "[O-][N+](=O)C=C1NCCN1"}, {"compound_id": 3443902, "pref_name": "NICOTINIC ACID(3-ETHOXY,4-HYDROXY-BENZYLIDENE)-HYDRAZIDE", "inchikey": "PMGCFRMHNRKQMF-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H15N3O3/c1-2-21-14-8-11(5-6-13(14)19)9-17-18-15(20)12-4-3-7-16-10-12/h3-10,19H,2H2,1H3,(H,18,20)/b17-9+", "smiles": "CCOc1cc(\\C=N\\NC(=O)c2cccnc2)ccc1O"}, {"compound_id": 3246896, "pref_name": "ACETOXYTRIBUTYLPLUMBANE", "inchikey": "LMDKALUFKHCRFQ-UHFFFAOYSA-M", "inchi": "InChI=1/3C4H9.C2H4O2.Pb/c3*1-3-4-2;1-2(3)4;/h3*1,3-4H2,2H3;1H3,(H,3,4);/q;;;;+1/p-1/rC14H30O2Pb/c1-5-8-11-17(12-9-6-2,13-10-7-3)16-14(4)15/h5-13H2,1-4H3", "smiles": "CCCC[Pb](CCCC)(CCCC)OC(=O)C"}, {"compound_id": 3237781, "pref_name": "4'-HYDROXY-3 , 3' , 4-TRICHLOROBIPHENYL", "inchikey": "VQMNVNJOJQZHKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3O/c13-9-3-1-7(5-10(9)14)8-2-4-12(16)11(15)6-8/h1-6,16H", "smiles": "Oc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3199631, "pref_name": "CLOFENAMIDE", "inchikey": "NENBAISIHCWPKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2O4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,8,10,11)(H2,9,12,13)", "smiles": "NS(=O)(=O)c1ccc(Cl)c(c1)S(=O)(=O)N"}, {"compound_id": 3199706, "pref_name": "2,2,2-TRICHLORO-1-ETHOXYETHYL ETHYL CARBONATE", "inchikey": "PDKPYZSLHWQFNU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11Cl3O4/c1-3-12-5(7(8,9)10)14-6(11)13-4-2/h5H,3-4H2,1-2H3", "smiles": "O=C(OCC)OC(OCC)C(Cl)(Cl)Cl"}, {"compound_id": 3460917, "pref_name": "9-O-OCTYL-BERBERINE", "inchikey": "ZHBKNDVNMWMDRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32NO4/c1-3-4-5-6-7-8-13-30-27-22-17-28-12-11-20-15-25-26(32-18-31-25)16-21(20)23(28)14-19(22)9-10-24(27)29-2/h9-10,14-17H,3-8,11-13,18H2,1-2H3/q+1", "smiles": "CCCCCCCCOc1c(OC)ccc2cc3c4cc5OCOc5cc4CC[n+]3cc12"}, {"compound_id": 3221149, "pref_name": "TRISODIUM 4-[[4-[(CHLOROACETYL)AMINO]PHENYL]AZO]-4'-[(1-HYDROXY-4-SULPHONATO-2-NAPHTHYL)AZO]-5,5'-DIMETHYL[1,1'-BIPHENYL]-2,2'-DISULPHONATE", "inchikey": "YNJRXWQXVAMJNY-UHFFFAOYSA-K", "inchi": "InChI=1/C32H26ClN5O11S3.3Na/c1-17-11-23(29(51(44,45)46)13-25(17)36-35-20-9-7-19(8-10-20)34-31(39)16-33)24-12-18(2)26(14-30(24)52(47,48)49)37-38-27-15-28(50(41,42)43)21-5-3-4-6-22(21)32(27)40;;;/h3-15,40H,16H2,1-2H3,(H,34,39)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C=C(C(=CC2C)C3=CC(=C(N=NC=4C=C(C=5C=CC=CC5C4O)S(=O)(=O)[O-])C=C3S(=O)(=O)[O-])C)S(=O)(=O)[O-])C=C1)CCl"}, {"compound_id": 3436940, "pref_name": "ETHYL 5-PHENYL-1-QUINOLIN-2-YL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "ZSTPMVNSYBFTDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O2/c1-2-26-21(25)17-14-22-24(20(17)16-9-4-3-5-10-16)19-13-12-15-8-6-7-11-18(15)23-19/h3-14H,2H2,1H3", "smiles": "CCOC(=O)c1cnn(c2ccc3ccccc3n2)c1c4ccccc4"}, {"compound_id": 3211452, "pref_name": "LITHIUM BROMIDE", "inchikey": "AMXOYNBUYSYVKV-UHFFFAOYSA-M", "inchi": "InChI=1/BrH.Li/h1H;/q;+1/p-1", "smiles": "[Li+].[Br-]"}, {"compound_id": 3430629, "pref_name": "GUTHION", "inchikey": "CJJOSEISRRTUQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3", "smiles": "COP(=S)(OC)SCN1N=Nc2ccccc2C1=O"}, {"compound_id": 3195700, "pref_name": "BENZYL 2-METHYL-2-BUTENOATE", "inchikey": "QRGSTISKDZCDHV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3", "smiles": "CC(=CC)C(=O)OCc1ccccc1"}, {"compound_id": 3212889, "pref_name": "ETHYL 10-CHLORODECANOATE", "inchikey": "GTKQAXQUIOBEBP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23ClO2/c1-2-15-12(14)10-8-6-4-3-5-7-9-11-13/h2-11H2,1H3", "smiles": "O=C(OCC)CCCCCCCCCCl"}, {"compound_id": 3249656, "pref_name": "6,10,10-TRIMETHYL-2-METHYLENEBICYCLO[7.2.0]UNDEC-5-EN-3-OL", "inchikey": "VMVYOFDWHSLKNP-POHAHGRESA-N", "inchi": "InChI=1/C15H24O/c1-10-5-7-13-12(9-15(13,3)4)11(2)14(16)8-6-10/h6,12-14,16H,2,5,7-9H2,1,3-4H3", "smiles": "OC1C(=C)C2CC(C)(C)C2CCC(=CC1)C"}, {"compound_id": 3195865, "pref_name": "D-TRYPTOPHAN", "inchikey": "QIVBCDIJIAJPQS-SECBINFHSA-N", "inchi": "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1", "smiles": "N[C@H](Cc1c[nH]c2ccccc12)C(=O)O"}, {"compound_id": 2125179, "pref_name": "ROLAPITANT HYDROCHLORIDE", "inchikey": "GZQWMYVDLCUBQX-WVZIYJGPSA-N", "inchi": "InChI=1S/C25H26F6N2O2.ClH.H2O/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;;/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1H;1H2/t16-,22-,23-;;/m1../s1", "smiles": "C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.O"}, {"compound_id": 3455198, "pref_name": "N-(BENZYL(3,5-DICHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "GKTUBNOCKPDWJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H15Cl3F5N3O3/c28-17-10-16(11-18(29)23(17)41-25-19(30)9-15(12-36-25)27(33,34)35)38(13-14-5-2-1-3-6-14)26(40)37-24(39)22-20(31)7-4-8-21(22)32/h1-12H,13H2,(H,37,39,40)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(Cc2ccccc2)c3cc(Cl)c(Oc4ncc(cc4Cl)C(F)(F)F)c(Cl)c3"}, {"compound_id": 3195030, "pref_name": "4-HYDROXY-2,5-DIMETHYLTHIOPHEN-3(2H)-ONE", "inchikey": "LMGFTFOLCQQHHC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O2S/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3", "smiles": "O=C1C(O)=C(SC1C)C"}, {"compound_id": 3219050, "pref_name": "1-HEXENE, 5,5-DIMETHYL-", "inchikey": "KZJIOVQKSAOPOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-5-6-7-8(2,3)4/h5H,1,6-7H2,2-4H3", "smiles": "CC(C)(C)CCC=C"}, {"compound_id": 3433352, "pref_name": "N-(2-CHLOROBENZOYL)-N'-(4-HEPTAFLUOROISOPROPYLPHENYL)UREA", "inchikey": "FRXIXCANTKIUKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10ClF7N2O2/c18-12-4-2-1-3-11(12)13(28)27-14(29)26-10-7-5-9(6-8-10)15(19,16(20,21)22)17(23,24)25/h1-8H,(H2,26,27,28,29)", "smiles": "FC(F)(F)C(F)(c1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1)C(F)(F)F"}, {"compound_id": 3451893, "pref_name": "HEPTYLOXYMETHYL-4-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "KVQYWKPLRRINNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O2.ClH/c1-2-3-4-5-6-11-18-13-16-9-7-14(8-10-16)12-15-17;/h7-10,12H,2-6,11,13H2,1H3;1H", "smiles": "[Cl-].CCCCCCCOC[n+]1ccc(\\C=N\\O)cc1"}, {"compound_id": 3441047, "pref_name": "METHYL 3-HYDROXY-5-METHOXYBENZOATE", "inchikey": "MNWFENBPJIWZOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-8-4-6(9(11)13-2)3-7(10)5-8/h3-5,10H,1-2H3", "smiles": "COC(=O)c1cc(O)cc(OC)c1"}, {"compound_id": 3260759, "pref_name": "7-[(4-AMINOPHENYL)AZO]NAPHTHALENE-1,3-DISULPHONIC ACID", "inchikey": "QSKBOKGWPXTVNO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N3O6S2/c17-11-2-5-12(6-3-11)18-19-13-4-1-10-7-14(26(20,21)22)9-16(15(10)8-13)27(23,24)25/h1-9H,17H2,(H,20,21,22)(H,23,24,25)", "smiles": "OS(=O)(=O)c2cc(cc3ccc(N=Nc1ccc(N)cc1)cc23)S(O)(=O)=O"}, {"compound_id": 3217461, "pref_name": "SODIUM (1,3,5,7-TETRAMETHYLOCTYL)BENZENESULPHONATE", "inchikey": "CIEWOMYXNBKIDA-UHFFFAOYSA-M", "inchi": "InChI=1/C18H30O3S.Na/c1-13(2)10-14(3)11-15(4)12-16(5)17-8-6-7-9-18(17)22(19,20)21;/h6-9,13-16H,10-12H2,1-5H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=CC1C(C)CC(C)CC(C)CC(C)C"}, {"compound_id": 3195992, "pref_name": "FLUDIOXONIL", "inchikey": "MUJOIMFVNIBMKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H", "smiles": "FC1(F)Oc2cccc(c2O1)c3c[nH]cc3C#N"}, {"compound_id": 3256074, "pref_name": "SODIUM 2-HYDROXYINDAN-5-SULPHONATE", "inchikey": "YONDSUKOHFMYRL-UHFFFAOYSA-M", "inchi": "InChI=1/C9H10O4S.Na/c10-8-3-6-1-2-9(14(11,12)13)5-7(6)4-8;/h1-2,5,8,10H,3-4H2,(H,11,12,13);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C2C(=C1)CC(O)C2"}, {"compound_id": 3225902, "pref_name": "SUNAGREL", "inchikey": "UUHFEOMKFKXLCB-ZROIWOOFSA-N", "inchi": "InChI=1S/C25H32N2O2S/c1-19(2)30-23-12-10-22(11-13-23)25(29)20(3)26-15-17-27(18-16-26)24(28)14-9-21-7-5-4-6-8-21/h4-14,19-20,25,29H,15-18H2,1-3H3/b14-9-", "smiles": "CC(C)Sc1ccc(cc1)C(O)C(C)N2CCN(CC2)C(=O)C=C/c3ccccc3"}, {"compound_id": 3256313, "pref_name": "(ETHOXYMETHOXY)CYCLODODECANE", "inchikey": "VQNUNMBDOKEZHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-2-16-14-17-15-12-10-8-6-4-3-5-7-9-11-13-15/h15H,2-14H2,1H3", "smiles": "CCOCOC1CCCCCCCCCCC1"}, {"compound_id": 3432552, "pref_name": "N-(3,4-DIMETHOXYPHENYLETHYL)-3,4-DIMETHOXYPHENYLACETAMIDE ", "inchikey": "KDIKNBJFJOYFNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO5/c1-23-16-7-5-14(11-18(16)25-3)9-10-21-20(22)13-15-6-8-17(24-2)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)", "smiles": "COc1ccc(CCNC(=O)Cc2ccc(OC)c(OC)c2)cc1OC"}, {"compound_id": 3248785, "pref_name": "A,A,A,A',A',A'-HEXAFLUORO-5-NITROXYLENE", "inchikey": "GMUWJDVVXLBMEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H3F6NO2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15(16)17/h1-3H", "smiles": "O=N(=O)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3208451, "pref_name": "C13 ALKYL POLYGLYCOSIDE", "inchikey": "IEGRYKCSNXRFCZ-UJWQCDCRSA-N", "inchi": "InChI=1S/C19H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-19-18(23)17(22)16(21)15(14-20)25-19/h15-23H,2-14H2,1H3/t15-,16-,17+,18-,19-/m1/s1", "smiles": "O(CCCCCCCCCCCCC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO"}, {"compound_id": 2127696, "pref_name": "PARITAPREVIR", "inchikey": "UAUIUKWPKRJZJV-QPLHLKROSA-N", "inchi": "InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1", "smiles": "Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1"}, {"compound_id": 3212356, "pref_name": "N-TERT-BUTYL-2-BENZOTHIAZOLESULFENAMIDE", "inchikey": "IUJLOAKJZQBENM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2S2/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10/h4-7,13H,1-3H3", "smiles": "CC(C)(C)NSc1nc2ccccc2s1"}, {"compound_id": 3428801, "pref_name": "1-BUTYL-3-ETHYL-5-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "MUEXBRNBVBMUAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6O2/c1-3-5-14-30-21(22(24(31)32)20(4-2)27-30)15-16-10-12-17(13-11-16)18-8-6-7-9-19(18)23-25-28-29-26-23/h6-13H,3-5,14-15H2,1-2H3,(H,31,32)(H,25,26,28,29)", "smiles": "CCCCn1nc(CC)c(C(=O)O)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3257354, "pref_name": "1,2,3,6-TETRAHYDRO-3-METHYLPHTHALIC ANHYDRIDE", "inchikey": "XPEKVUUBSDFMDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3", "smiles": "CC1C=CCC2C1C(=O)OC2=O"}, {"compound_id": 3216595, "pref_name": "6'-(DIETHYLAMINO)-1',3'-DIMETHYLSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "XUFBVJQHCCCPNM-UHFFFAOYSA-N", "inchi": "InChI=1/C26H25NO3/c1-5-27(6-2)18-11-12-21-22(15-18)29-23-14-16(3)13-17(4)24(23)26(21)20-10-8-7-9-19(20)25(28)30-26/h7-15H,5-6H2,1-4H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC=4C=C(C=C(C42)C)C)N(CC)CC)C=5C=CC=CC15"}, {"compound_id": 3441061, "pref_name": "ISOVANILLIC ACID METHYL ESTER", "inchikey": "QXOXUEFXRSIYSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5,10H,1-2H3", "smiles": "COC(=O)c1ccc(OC)c(O)c1"}, {"compound_id": 3261922, "pref_name": "STILONIUM IODIDE", "inchikey": "YIMFXBPXUPTIEJ-OUKQBFOZSA-N", "inchi": "InChI=1S/C22H30NO/c1-4-23(5-2,6-3)18-19-24-22-16-14-21(15-17-22)13-12-20-10-8-7-9-11-20/h7-17H,4-6,18-19H2,1-3H3/q+1/b13-12+", "smiles": "[I-].CC[N+](CC)(CC)CCOc1ccc(cc1)C=Cc2ccccc2"}, {"compound_id": 3244794, "pref_name": "QUINOLINE, 1,2-DIHYDRO-2,2,4,7-TETRAMETHYL-", "inchikey": "FUAAZWAMEVOHDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N/c1-9-5-6-11-10(2)8-13(3,4)14-12(11)7-9/h5-8,14H,1-4H3", "smiles": "Cc1cc2c(cc1)C(=CC(C)(C)N2)C"}, {"compound_id": 3212112, "pref_name": "MORPHOLINE", "inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2", "smiles": "C1COCCN1"}, {"compound_id": 3194102, "pref_name": "P-TOLYLMERCURY CHLORIDE", "inchikey": "PWIXOHDPHIQCLY-UHFFFAOYSA-M", "inchi": "InChI=1/C7H7.ClH.Hg/c1-7-5-3-2-4-6-7;;/h3-6H,1H3;1H;/q;;+1/p-1/rC7H7Hg.ClH/c1-6-2-4-7(8)5-3-6;/h2-5H,1H3;1H/q+1;/p-1", "smiles": "[Cl-].Cc1ccc([Hg+])cc1"}, {"compound_id": 2324866, "pref_name": "IM-156", "inchikey": "AGFDCTOLSXWRDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16F3N5O.C2H4O2/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21;1-2(3)4/h3-6H,1-2,7-8H2,(H4,17,18,19,20);1H3,(H,3,4)", "smiles": "CC(=O)O.N=C(NC(=N)N1CCCC1)Nc1ccc(OC(F)(F)F)cc1"}, {"compound_id": 3238718, "pref_name": "1-CHLORO-3-FLUOROBENZENE", "inchikey": "VZHJIJZEOCBKRA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4ClF/c7-5-2-1-3-6(8)4-5/h1-4H", "smiles": "FC1=CC=CC(Cl)=C1"}, {"compound_id": 3233888, "pref_name": "P-PHENOXYBENZALDEHYDE", "inchikey": "QWLHJVDRPZNVBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H", "smiles": "O=Cc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3221040, "pref_name": "2-METHYLOCTAN-3-ONE", "inchikey": "ODSKXCNVESXQCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-4-5-6-7-9(10)8(2)3/h8H,4-7H2,1-3H3", "smiles": "CCCCCC(=O)C(C)C"}, {"compound_id": 3228488, "pref_name": "DODECENE-1-SULFONIC ACID, SODIUM SALT (C12 =/OHASO", "inchikey": "INEXVHNZGZMSSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h11-12H,2-10H2,1H3,(H,13,14,15)", "smiles": "[Na+].CCCCCCCCCC/C=C/[S]([O-])(=O)=O"}, {"compound_id": 3200514, "pref_name": "DISODIUM 4,4'-BIS[(2-HYDROXY-1-NAPHTHYL)AZO]-5,5'-DIMETHYL[1,1'-BIPHENYL]-2,2'-DISULPHONATE", "inchikey": "UGKYHIDHUKJFGV-UHFFFAOYSA-L", "inchi": "InChI=1/C34H26N4O8S2.2Na/c1-19-15-25(31(47(41,42)43)17-27(19)35-37-33-23-9-5-3-7-21(23)11-13-29(33)39)26-16-20(2)28(18-32(26)48(44,45)46)36-38-34-24-10-6-4-8-22(24)12-14-30(34)40;;/h3-18,39-40H,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(N=NC2=C(O)C=CC=3C=CC=CC32)=C(C=C1C4=CC(=C(N=NC5=C(O)C=CC=6C=CC=CC65)C=C4S(=O)(=O)[O-])C)C"}, {"compound_id": 3193368, "pref_name": "SODIUM 3-[[(ETHYLTHIO)THIOXOMETHYL]THIO]PROPANESULPHONATE", "inchikey": "HCKYLFKRDZDSAK-UHFFFAOYSA-M", "inchi": "InChI=1/C6H12O3S4.Na/c1-2-11-6(10)12-4-3-5-13(7,8)9;/h2-5H2,1H3,(H,7,8,9);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCSC(=S)SCC"}, {"compound_id": 3248889, "pref_name": "2-BUTANOYL-4-[(3-BUTANOYL-2,6-DIHYDROXY-4-METHOXY-5-METHYLPHENYL)METHYL]-3,5-DIHYDROXY-6,6-DIMETHYLCYCLOHEXA-2,4-DIEN-1-ONE", "inchikey": "PLGZOIJJUOHZJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-31H,7-11H2,1-6H3", "smiles": "CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O"}, {"compound_id": 3231682, "pref_name": "3-[3-(DIMETHYLAMINO)PHENOXY]PROPAN-1-OL", "inchikey": "IXODHHLQCGJFBY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17NO2/c1-12(2)10-5-3-6-11(9-10)14-8-4-7-13/h3,5-6,9,13H,4,7-8H2,1-2H3", "smiles": "OCCCOC1=CC=CC(=C1)N(C)C"}, {"compound_id": 3213714, "pref_name": 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"inchikey": "DMEZDDHJCUHENA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7BrO2/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h1-6H,(H,13,14)", "smiles": "OC(=O)c1c2c(Br)cccc2ccc1"}, {"compound_id": 2126019, "pref_name": "BMS-275183", "inchikey": "AHXICHPPXIGCBN-GPWPDEGDSA-N", "inchi": "InChI=1S/C43H59NO16/c1-21-24(57-35(50)28(47)31(38(3,4)5)44-36(51)59-39(6,7)8)19-43(53)33(58-34(49)23-16-14-13-15-17-23)30-41(11,32(48)29(56-22(2)45)27(21)40(43,9)10)25(46)18-26-42(30,20-55-26)60-37(52)54-12/h13-17,24-26,28-31,33,46-47,53H,18-20H2,1-12H3,(H,44,51)/t24-,25-,26+,28+,29+,30-,31+,33-,41+,42-,43+/m0/s1", "smiles": "COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C"}, {"compound_id": 3449625, "pref_name": "N-((R)-SEC-BUTYL)-6-CHLORO-N'-((S)-1-PHENYL-ETHYL)-[1,3,5]TRIAZINE-2,4-DIAMINE", "inchikey": "UKNXXHROQZMWCH-MNOVXSKESA-N", "inchi": "InChI=1S/C15H20ClN5/c1-4-10(2)17-14-19-13(16)20-15(21-14)18-11(3)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,17,18,19,20,21)/t10-,11+/m1/s1", "smiles": "CC[C@@H](C)Nc1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1"}, {"compound_id": 3225295, "pref_name": "2-(3-ETHOXY-3-OXOPROP-1-ENYL)PHENYL BUTYRATE", "inchikey": "ALJYPZLVMYTXLG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18O4/c1-3-7-15(17)19-13-9-6-5-8-12(13)10-11-14(16)18-4-2/h5-6,8-11H,3-4,7H2,1-2H3", "smiles": "O=C(OCC)C=CC=1C=CC=CC1OC(=O)CCC"}, {"compound_id": 3430306, "pref_name": "6-ISOPROPYL-2-(4-(METHYLSULFONYL)PHENYL)-N-(THIOPHEN-2-YLMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "FPVPADRYAMLFAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O2S2/c1-13(2)17-11-18(20-12-15-5-4-10-25-15)22-19(21-17)14-6-8-16(9-7-14)26(3,23)24/h4-11,13H,12H2,1-3H3,(H,20,21,22)", "smiles": "CC(C)c1cc(NCc2cccs2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3444569, "pref_name": "2,5-BIS(2'-CHLOROANILINO)-3,6-DICHLORO-1,4-BENZOQUINONE", "inchikey": "CIRMEUSNPBMFOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10Cl4N2O2/c19-9-5-1-3-7-11(9)23-15-13(21)18(26)16(14(22)17(15)25)24-12-8-4-2-6-10(12)20/h1-8,23-24H", "smiles": "ClC1=C(Nc2ccccc2Cl)C(=O)C(=C(Nc3ccccc3Cl)C1=O)Cl"}, {"compound_id": 2125726, "pref_name": "ALDOXORUBICIN", "inchikey": "OBMJQRLIQQTJLR-USGQOSEYSA-N", "inchi": "InChI=1S/C37H42N4O13/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43)/b39-23+/t17-,20-,22-,27-,32+,37-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1"}, {"compound_id": 3214555, "pref_name": "1,1'-BIPHENYL, 4-METHOXY-", "inchikey": "RHDYQUZYHZWTCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3", "smiles": "COc1ccc(cc1)c1ccccc1"}, {"compound_id": 3207134, "pref_name": "1-(CHLORO[4-(2-(PERFLUOROOCTYL)ETHYL)PHENYL]PHENYLMETHYL)-4-METHOXYBENZENE", "inchikey": "FSYYFUVFEYRUHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20ClF17O/c1-49-21-13-11-20(12-14-21)23(31,18-5-3-2-4-6-18)19-9-7-17(8-10-19)15-16-22(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48/h2-14H,15-16H2,1H3", "smiles": "COC1=CC=C(C=C1)C(Cl)(C1=CC=CC=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3230830, "pref_name": "6,7-DIMETHOXY-1-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE", "inchikey": "HMYJLVDKPJHJCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-8,13H,4-5H2,1-3H3", "smiles": "CC1C2=CC(=C(C=C2CCN1)OC)OC"}, {"compound_id": 3192928, "pref_name": "2-PENTANONE, 4,4-DIMETHYL-", "inchikey": "AZASWMGVGQEVCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3", "smiles": "CC(=O)CC(C)(C)C"}, {"compound_id": 3218990, "pref_name": "1,1'-[(PHENYLMETHYLENE)BIS[(2-METHYL-4,1-PHENYLENE)AZO]]BIS(2-NAPHTHOL)", "inchikey": "WMIMXCPQTYMGDN-UHFFFAOYSA-N", "inchi": "InChI=1/C41H32N4O2/c1-26-24-31(16-20-35(26)42-44-40-33-14-8-6-10-28(33)18-22-37(40)46)39(30-12-4-3-5-13-30)32-17-21-36(27(2)25-32)43-45-41-34-15-9-7-11-29(34)19-23-38(41)47/h3-25,39,46-47H,1-2H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=CC=C(C=C3C)C(C=4C=CC=CC4)C5=CC=C(N=NC6=C(O)C=CC=7C=CC=CC76)C(=C5)C"}, {"compound_id": 3436711, "pref_name": "(2-(2,4-DICHLOROPHENYL)ETHYLIDENE)HYDRAZINE", "inchikey": "AQHRZDBZBINLEJ-UUILKARUSA-N", "inchi": "InChI=1S/C8H8Cl2N2/c9-7-2-1-6(3-4-12-11)8(10)5-7/h1-2,4-5H,3,11H2/b12-4+", "smiles": "N\\N=C\\Cc1ccc(Cl)cc1Cl"}, {"compound_id": 3454086, "pref_name": "3-ETHYLTHIO-4-METHYL-1,2,4-BENZOTHIADIAZINE 1,1-DIOXIDE", "inchikey": "VESUSLMCKXVGNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2S2/c1-3-15-10-11-16(13,14)9-7-5-4-6-8(9)12(10)2/h4-7H,3H2,1-2H3", "smiles": "CCSC1=NS(=O)(=O)c2ccccc2N1C"}, {"compound_id": 3257020, "pref_name": "3-(4-BROMO-3,5-DIMETHOXYPHENYL)-2-(METHOXYMETHYL)ACRYLONITRILE", "inchikey": "FZVLRBPIBXTWKY-WMZJFQQLSA-N", "inchi": "InChI=1/C13H14BrNO3/c1-16-8-10(7-15)4-9-5-11(17-2)13(14)12(6-9)18-3/h4-6H,8H2,1-3H3", "smiles": "N#CC(=CC1=CC(OC)=C(Br)C(OC)=C1)COC"}, {"compound_id": 3223206, "pref_name": "2,2'-THIODIETHYL DIPROPIONATE", "inchikey": "PSJOZGLQCCCTQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4S/c1-3-9(11)13-5-7-15-8-6-14-10(12)4-2/h3-8H2,1-2H3", "smiles": "CCC(=O)OCCSCCOC(=O)CC"}, {"compound_id": 3241843, "pref_name": "3-CHLORO-4-HYDROXYPHENYLACETIC ACID", "inchikey": "IYTUKSIOQKTZEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)", "smiles": "OC(=O)Cc1cc(Cl)c(O)cc1"}, {"compound_id": 3260023, "pref_name": "[1,1'-BIPHENYL]-2-CARBOXAMIDE, 2'-METHOXY-", "inchikey": "FGIMLEOUWYBPNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c1-17-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14(15)16/h2-9H,1H3,(H2,15,16)", "smiles": "COc1c(cccc1)c1c(cccc1)C(=O)N"}, {"compound_id": 3458616, "pref_name": "3-[(2E)-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-2-YLIDENE]-1-{[(1R,3S)-3-[({[(2E)-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-2-YLIDENE]CARBAMOYL}AMINO)METHYL]CYCLOHEXYL]METHYL}UREA", "inchikey": "IAEAEWGHRXXLML-IYBDPMFKSA-N", "inchi": "InChI=1S/C24H28N8O2/c33-23(31-21-27-17-8-1-2-9-18(17)28-21)25-13-15-6-5-7-16(12-15)14-26-24(34)32-22-29-19-10-3-4-11-20(19)30-22/h1-4,8-11,15-16H,5-7,12-14H2,(H3,25,27,28,31,33)(H3,26,29,30,32,34)/t15-,16+", "smiles": "O=C(NC[C@@H]1CCC[C@H](CNC(=O)N=C2Nc3ccccc3N2)C1)N=C4Nc5ccccc5N4"}, {"compound_id": 3235536, "pref_name": "1,5-PENTANEDIONE, 3-(1-NAPHTHALENYL)-1,5-DIPHENYL-", "inchikey": "PEWLTDUUFIBEBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22O2/c28-26(21-11-3-1-4-12-21)18-23(19-27(29)22-13-5-2-6-14-22)25-17-9-15-20-10-7-8-16-24(20)25/h1-17,23H,18-19H2", "smiles": "C1=CC=C(C=C1)C(=O)CC(CC(=O)C2=CC=CC=C2)C3=CC=CC4=CC=CC=C43"}, {"compound_id": 3252086, "pref_name": "1,2-EPOXY-2,4,4-TRIMETHYLPENTANE", "inchikey": "WZHRVCOCPMCGEA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-7(2,3)5-8(4)6-9-8/h5-6H2,1-4H3", "smiles": "O1CC1(C)CC(C)(C)C"}, {"compound_id": 3202116, "pref_name": "2-PENTANOYLFURAN", "inchikey": "HTOZHTBIOGGHDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3", "smiles": "CCCCC(=O)C1=CC=CO1;CCCCC(=O)c1occc1"}, {"compound_id": 2123572, "pref_name": "DABRAFENIB MESYLATE", "inchikey": "YKGMKSIHIVVYKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20F3N5O2S2.CH4O3S/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25;1-5(2,3)4/h4-11,31H,1-3H3,(H2,27,28,29);1H3,(H,2,3,4)", "smiles": "CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O"}, {"compound_id": 3249503, "pref_name": "HEPTADECAN-8-OL", "inchikey": "KAYMRANHJDGOQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H36O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h17-18H,3-16H2,1-2H3", "smiles": "OC(CCCCCCC)CCCCCCCCC"}, {"compound_id": 3226978, "pref_name": "1-BUTANOL, 2-AMINO-", "inchikey": "JCBPETKZIGVZRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3", "smiles": "CCC(N)CO"}, {"compound_id": 3194300, "pref_name": "PENTADECANOIC ACID, 14-METHYL-, METHYL ESTER", "inchikey": "WAKCWJNDXBPEBP-UHFFFAOYSA-N", "smiles": "CC(C)CCCCCCCCCCCCC(OC)=O"}, {"compound_id": 3258343, "pref_name": "PROPIPOCAINE", "inchikey": "STHAHFPLLHRRRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO2/c1-2-14-20-16-8-6-15(7-9-16)17(19)10-13-18-11-4-3-5-12-18/h6-9H,2-5,10-14H2,1H3", "smiles": "CCCOc1ccc(cc1)C(=O)CCN1CCCCC1"}, {"compound_id": 3450357, "pref_name": "27-ALPHAETHOXY MILBEMYCIN A4", "inchikey": "HSLSPKQELSCHRV-ZCSZXQQYSA-N", "inchi": "InChI=1S/C34H50O8/c1-7-28-22(5)14-15-33(42-28)19-25-18-24(41-33)13-12-21(4)16-20(3)10-9-11-26-32(38-8-2)40-30-29(35)23(6)17-27(31(36)39-25)34(26,30)37/h9-12,17,20,22,24-25,27-30,32,35,37H,7-8,13-16,18-19H2,1-6H3/b10-9+,21-12+,26-11+/t20-,22-,24+,25-,27-,28+,29+,30+,32-,33+,34+/m0/s1", "smiles": "CCO[C@H]1O[C@@H]2[C@H](O)C(=C[C@H]3C(=O)O[C@H]4C[C@@H](C\\C=C(/C)\\C[C@@H](C)\\C=C\\C=C/1\\[C@]23O)O[C@@]5(CC[C@H](C)[C@@H](CC)O5)C4)C"}, {"compound_id": 3205978, "pref_name": "4-ISOPROPYL-A-METHYLCYCLOHEXENE-1-PROPAN-1-AL", "inchikey": "YWGFDOIOHHXYKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4,9-11,13H,5-8H2,1-3H3", "smiles": "O=CC(C)CC1=CCC(CC1)C(C)C"}, {"compound_id": 3456805, "pref_name": "5-(2,5-DIMETHYL-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "VOELZSCJSHNVIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16NO2PS/c1-8-4-5-9(2)10(6-8)11-7-12-15(16,13-3)14-11/h4-6,11H,7H2,1-3H3,(H,12,16)", "smiles": "COP1(=S)NCC(O1)c2cc(C)ccc2C"}, {"compound_id": 3231445, "pref_name": "4-[4-[5-[1-(4-CARBOXYPHENYL)-1,5-DIHYDRO-3-METHYL-5-OXO-4H-PYRAZOLE-4-YLIDENE]-1,3-PENTADIENYL]-5-HYDROXY-3-METHYL-1H-PYRAZOLE-1-YL]BENZOIC ACID", "inchikey": "SITFCWYYKQIHEA-UHFFFAOYSA-N", "inchi": 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"InChI=1/C37H32N6O21S6.6Na/c1-17-5-29(31(63-3)15-25(17)40-42-27-11-21(65(45,46)47)7-19-9-33(67(51,52)53)35(13-23(19)27)69(57,58)59)38-37(44)39-30-6-18(2)26(16-32(30)64-4)41-43-28-12-22(66(48,49)50)8-20-10-34(68(54,55)56)36(14-24(20)28)70(60,61)62;;;;;;/h5-16H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;;;/q;6*+1/p-6", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=C(N=NC=2C=C(C=C3C=C(C(=CC23)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1OC)C)NC4=CC(=C(N=NC=5C=C(C=C6C=C(C(=CC56)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C=C4OC)C"}, {"compound_id": 3210473, "pref_name": "2,2',3,3',5,6,6'-HEPTACHLOROBIPHENYL", "inchikey": "XYHVYEUZLSYHDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-11(18)6(15)3-7(16)12(9)19/h1-3H", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl"}, {"compound_id": 2320897, "pref_name": "MITOMYCIN A", "inchikey": "HYFMSAFINFJTFH-NGSRAFSJSA-N", "inchi": "InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1", "smiles": "COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21"}, {"compound_id": 3439980, "pref_name": "4-(4-(2-HYDROXYETHYLAMINO)-6-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE", "inchikey": "WSCUEGLKIRBKOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N7O3/c1-29-17-5-3-2-4-16(17)18(12-19(29)31)32-22-27-20(24-10-11-30)26-21(28-22)25-15-8-6-14(13-23)7-9-15/h2-9,12,30H,10-11H2,1H3,(H2,24,25,26,27,28)", "smiles": "CN1C(=O)C=C(Oc2nc(NCCO)nc(Nc3ccc(cc3)C#N)n2)c4ccccc14"}, {"compound_id": 2125020, "pref_name": "PONATINIB HYDROCHLORIDE", "inchikey": "BWTNNZPNKQIADY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27F3N6O.ClH/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37;/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39);1H", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl"}, {"compound_id": 3430809, "pref_name": "THALICMININE", "inchikey": "GOQUMRHFJDDYAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO6/c1-23-12-6-10-11(7-13(12)24-2)17(22)16-14-9(4-5-21-16)18(25-3)20-19(15(10)14)26-8-27-20/h4-7H,8H2,1-3H3", "smiles": "COc1cc2C(=O)c3nccc4c(OC)c5OCOc5c(c2cc1OC)c34"}, {"compound_id": 3260520, "pref_name": "BENZENAMINE, 4,4'-[(3,4-DIMETHOXYPHENYL)METHYLENE]BIS[N,N-DIETHYL-3-METHYL-", "inchikey": "GMCQSPGEAQSJAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H42N2O2/c1-9-32(10-2)25-14-16-27(22(5)19-25)31(24-13-18-29(34-7)30(21-24)35-8)28-17-15-26(20-23(28)6)33(11-3)12-4/h13-21,31H,9-12H2,1-8H3", "smiles": "CCN(CC)c1cc(C)c(cc1)C(c1cc(OC)c(OC)cc1)c1c(C)cc(cc1)N(CC)CC"}, {"compound_id": 3460397, "pref_name": "5-[4-(4-FLUOROPHENYL)-5-SULFANYL-4H-[1,2,4]TRIAZOL-3-YL]1H,3H,8H-PYRIDO[2,3-D]PYRIMIDINE-2,4,7-TRIONE", "inchikey": "OOIZAVZNJDWNFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9FN6O3S/c16-6-1-3-7(4-2-6)22-12(20-21-15(22)26)8-5-9(23)17-11-10(8)13(24)19-14(25)18-11/h1-5H,(H,21,26)(H3,17,18,19,23,24,25)", "smiles": "Fc1ccc(cc1)n2c(S)nnc2C3=CC(=O)NC4=C3C(=O)NC(=O)N4"}, {"compound_id": 3219953, "pref_name": "1,3,5-TRIAZINE-2,4(1H,3H)-DIONE, 1-AMINO-3-(2,2-DIMETHYLPROPYL)-6-(ETHYLTHIO)-", "inchikey": "KOKBUARVIJVMMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N4O2S/c1-5-17-8-12-7(15)13(6-10(2,3)4)9(16)14(8)11/h5-6,11H2,1-4H3", "smiles": "CCSc1nc(=O)n(CC(C)(C)C)c(=O)n1N"}, {"compound_id": 3444615, "pref_name": "(Z)-9-(4-AMMONIUMHYDROCHLORIDE-2-BUTENYL)GUANINE", "inchikey": "DLSHXGLFKHYSQW-ODZAUARKSA-N", "inchi": "InChI=1S/C9H12N6O.ClH/c10-3-1-2-4-15-5-12-6-7(15)13-9(11)14-8(6)16;/h1-2,5H,3-4,10H2,(H3,11,13,14,16);1H/b2-1-;", "smiles": "Cl.NC\\C=C/Cn1cnc2C(=O)NC(=Nc12)N"}, {"compound_id": 3242389, "pref_name": "1,6-DECADIEN-3-OL, 3,7,9-TRIMETHYL-", "inchikey": "XVNDKDXSDQQJTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c1-6-13(5,14)9-7-8-12(4)10-11(2)3/h6,8,11,14H,1,7,9-10H2,2-5H3", "smiles": "CC(C)CC(C)=CCCC(C)(O)C=C"}, {"compound_id": 3225905, "pref_name": "ARTECANIN", "inchikey": "KXLUWEYBZBGJRZ-SSISGLGMSA-N", "inchi": "InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11+,13+,14+,15-/m0/s1", "smiles": "C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]5[C@@]3(O5)C)OC(=O)C2=C)O"}, {"compound_id": 3224006, "pref_name": "A-[2-(1-PYRROLIDINYL)ETHYL]-A-(P-TOLYL)PYRIDINE-2-METHANOL", "inchikey": "LOJXVYLBLFSBBB-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24N2O/c1-16-7-9-17(10-8-16)19(22,18-6-2-3-12-20-18)11-15-21-13-4-5-14-21/h2-3,6-10,12,22H,4-5,11,13-15H2,1H3", "smiles": "OC(C1=NC=CC=C1)(C2=CC=C(C=C2)C)CCN3CCCC3"}, {"compound_id": 3450931, "pref_name": "1-ALLYL-3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)PYRIDINIUM BROMIDE", "inchikey": "MHHPOLYNFFILMW-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H12N3S.BrH/c1-3-6-14-7-4-5-10(8-14)11-12-9(2)13-15-11;/h3-5,7-8H,1,6H2,2H3;1H/q+1;/p-1", "smiles": "[Br-].Cc1nsc(n1)c2ccc[n+](CC=C)c2"}, {"compound_id": 3256235, "pref_name": "POTASSIUM VINYLOXYBENZENESULPHONATE", "inchikey": "RWTNDBYQABFGKZ-UHFFFAOYSA-M", "inchi": "InChI=1/C8H8O4S.K/c1-2-12-7-5-3-4-6-8(7)13(9,10)11;/h2-6H,1H2,(H,9,10,11);/q;+1/p-1", "smiles": "[K+].O=S(=O)([O-])C=1C=CC=CC1OC=C"}, {"compound_id": 3430313, "pref_name": "BENZYL-[2-(4-METHANESULFONYLPHENYL)-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]METHYLAMINE ", "inchikey": "VEFMGCPKRDJLRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3O2S/c1-26(13-14-6-4-3-5-7-14)18-12-17(20(21,22)23)24-19(25-18)15-8-10-16(11-9-15)29(2,27)28/h3-12H,13H2,1-2H3", "smiles": "CN(Cc1ccccc1)c2cc(nc(n2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F"}, {"compound_id": 3199880, "pref_name": "IOXYNIL", "inchikey": "NRXQIUSYPAHGNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H", "smiles": "Oc1c(I)cc(cc1I)C#N"}, {"compound_id": 3255166, "pref_name": "1,2,3,6,7,8-HEXACHLORODIBENZOFURAN (1,2,3,6,7,8-HXCDF)", "inchikey": "JEYJJJXOFWNEHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-4-1-3-7-6(2-5(14)8(15)10(7)17)19-12(3)11(18)9(4)16/h1-2H", "smiles": "ClC1=CC2=C(C3=C(O2)C(Cl)=C(Cl)C(Cl)=C3)C(Cl)=C1Cl"}, {"compound_id": 3214104, "pref_name": "1-[3-(DIMETHYLAMINO)PROPYL]-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID", "inchikey": "MUPFIGLSLOVQLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18N2O3/c1-11(2)4-3-5-12-7-8(10(14)15)6-9(12)13/h8H,3-7H2,1-2H3,(H,14,15)", "smiles": "O=C(O)C1CC(=O)N(CCCN(C)C)C1"}, {"compound_id": 3241428, "pref_name": "CYCLOHEXYL 5-OXOPROLINATE", "inchikey": "RFWITBCYXRUGIY-VIFPVBQESA-N", "inchi": "InChI=1S/C11H17NO3/c13-10-7-6-9(12-10)11(14)15-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,12,13)/t9-/m0/s1", "smiles": "O=C(OC1CCCCC1)C1CCC(=O)N1"}, {"compound_id": 3451900, "pref_name": "6-BROMO-N-(3-(4-NITROPHENYL)-5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZO[D]THIAZOL-2-AMINE", "inchikey": "VMHFBUSTURCXBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12BrN7O2S/c21-14-5-8-16-17(10-14)31-20(23-16)26-27-18(12-3-6-15(7-4-12)28(29)30)24-25-19(27)13-2-1-9-22-11-13/h1-11H,(H,23,26)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nnc(c3cccnc3)n2Nc4nc5ccc(Br)cc5s4"}, {"compound_id": 3210392, "pref_name": "URSODEOXYCHOLIC ACID", "inchikey": "RUDATBOHQWOJDD-ROKSHQGPSA-N", "smiles": "CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C"}, {"compound_id": 3427208, "pref_name": "4-HYDROXYCOUMARINS", "inchikey": "VXIXUWQIVKSKSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H", "smiles": "OC1=CC(=O)Oc2ccccc12"}, {"compound_id": 3458631, "pref_name": "(E)-N'-(4-BROMOBENZYLIDENE)-2-(2-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)THIAZOL-4-YL)ACETOHYDRAZIDE", "inchikey": "DXXMFBFMHFIRMH-IBBHUPRXSA-N", "inchi": "InChI=1S/C27H22BrF2N5OS/c28-19-11-9-17(10-12-19)15-31-33-25(36)13-20-16-37-27(32-20)35-24(26-21(29)7-4-8-22(26)30)14-23(34-35)18-5-2-1-3-6-18/h1-12,15,20,24H,13-14,16H2,(H,33,36)/b31-15+", "smiles": "Fc1cccc(F)c1C2CC(=NN2C3=NC(CC(=O)N\\N=C\\c4ccc(Br)cc4)CS3)c5ccccc5"}, {"compound_id": 3206424, "pref_name": "INOSITOL 1,3,4-TRISPHOSPHATE", "inchikey": "MMWCIQZXVOZEGG-NCGNNJKGSA-N", "inchi": "InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m0/s1", "smiles": "O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O)[C@@H]1O[P](O)(O)=O"}, {"compound_id": 3443243, "pref_name": "2-(6-AMINO-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-9-YL)ETHANOL", "inchikey": "FKXCBPSWKVEKLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N5O4/c1-24-11-6-10(7-12(25-2)15(11)26-3)8-13-21-14-16(18)19-9-20-17(14)22(13)4-5-23/h6-7,9,23H,4-5,8H2,1-3H3,(H2,18,19,20)", "smiles": "COc1cc(Cc2nc3c(N)ncnc3n2CCO)cc(OC)c1OC"}, {"compound_id": 3456389, "pref_name": "CEDRELONEEPOXIDE ACETATE", "inchikey": "UZSFLDKQZLTDSB-RZLAYDGISA-N", "inchi": "InChI=1S/C28H32O7/c1-13(29)33-18-20-24(2,3)21(30)19-23(34-19)26(20,5)16-7-9-25(4)15(14-8-10-32-12-14)11-17-28(25,35-17)27(16,6)22(18)31/h8,10,12,15-17,19,23H,7,9,11H2,1-6H3/t15-,16+,17+,19+,23+,25-,26+,27-,28+/m0/s1", "smiles": "CC(=O)OC1=C2C(C)(C)C(=O)[C@H]3O[C@H]3[C@]2(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@H]6O[C@@]56[C@]4(C)C1=O)c7cocc7"}, {"compound_id": 3224137, "pref_name": "2-[(PHENYLTHIO)METHYL]BENZOIC ACID", "inchikey": "QXPRAGVOCILNHG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12O2S/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)", "smiles": "O=C(O)C=1C=CC=CC1CSC=2C=CC=CC2"}, {"compound_id": 3204648, "pref_name": "(3,4-DIETHOXYPHENYL)ACETONITRILE", "inchikey": "OBDKFHFLERWBBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7H2,1-2H3", "smiles": "CCOc1ccc(CC#N)cc1OCC"}, {"compound_id": 3453976, "pref_name": "(2E)-3-(4-CHLOROPHENYL)-1-(3-HYDROXYFURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "YEUZJXLYFZTYOJ-ZZXKWVIFSA-N", "inchi": "InChI=1S/C13H9ClO3/c14-10-4-1-9(2-5-10)3-6-11(15)13-12(16)7-8-17-13/h1-8,16H/b6-3+", "smiles": "Oc1ccoc1C(=O)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 3250288, "pref_name": "BIS[4-(GLYCIDYLOXY)PHENYL]METHANE", "inchikey": "XUCHXOAWJMEFLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O4/c1-5-16(20-10-18-12-22-18)6-2-14(1)9-15-3-7-17(8-4-15)21-11-19-13-23-19/h1-8,18-19H,9-13H2", "smiles": "C(Oc1ccc(Cc2ccc(OCC3CO3)cc2)cc1)C1CO1"}, {"compound_id": 3244214, "pref_name": "DIOLEAMIDE", "inchikey": "GCAONVVVMAVFDE-NADBREJJSA-N", "inchi": "InChI=1S/C36H69NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3,(H,37,38)/b19-17+,20-18-", "smiles": "CCCCCCCC/C=C/CCCCCCCCNC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3204558, "pref_name": "CEFMINOX", "inchikey": "JSDXOWVAHXDYCU-VXSYNFHWSA-N", "inchi": "InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1", "smiles": "Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSC[C@H](C(=O)O)N)OC)SC2)C(=O)O"}, {"compound_id": 3460615, "pref_name": "4-(4-(3-(4-FLUOROPHENYL)THIOUREIDO)PHENYLTHIO)-N-METHYLPICOLINAMIDE", "inchikey": "HVWCHALPNWAULK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FN4OS2/c1-22-19(26)18-12-17(10-11-23-18)28-16-8-6-15(7-9-16)25-20(27)24-14-4-2-13(21)3-5-14/h2-12H,1H3,(H,22,26)(H2,24,25,27)", "smiles": "CNC(=O)c1cc(Sc2ccc(NC(=S)Nc3ccc(F)cc3)cc2)ccn1"}, {"compound_id": 3204517, "pref_name": "CYCLOOCT-2-EN-1-OL", "inchikey": "UJZBDMYKNUWDPM-XQRVVYSFSA-N", "inchi": "InChI=1/C8H14O/c9-8-6-4-2-1-3-5-7-8/h4,6,8-9H,1-3,5,7H2", "smiles": "OC1C=CCCCCC1"}, {"compound_id": 3228032, "pref_name": "N-(4-(2,4-BIS(TERT-BUTYL)PHENOXY)BUTYL)-2-(2-HYDROXY-3,4,6-TRIMETHYL-5-((PHENYLSULPHONYL)AMINO)PHENYL)ACETAMIDE", "inchikey": "VNZJJOWHMXUFKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H48N2O5S/c1-23-24(2)33(39)28(25(3)32(23)37-43(40,41)27-15-11-10-12-16-27)22-31(38)36-19-13-14-20-42-30-18-17-26(34(4,5)6)21-29(30)35(7,8)9/h10-12,15-18,21,37,39H,13-14,19-20,22H2,1-9H3,(H,36,38)", "smiles": "Cc1c(C)c(NS(=O)(=O)c2ccccc2)c(C)c(CC(=O)NCCCCOc2c(cc(cc2)C(C)(C)C)C(C)(C)C)c1O"}, {"compound_id": 3230028, "pref_name": "PENGITOXIN", "inchikey": "JDYLJSDIEBHXPO-ALNZGLKXSA-N", "inchi": "InChI=1/C51H74O19/c1-24-46(67-31(8)56)37(63-27(4)52)20-43(61-24)69-48-26(3)62-44(21-39(48)65-29(6)54)70-47-25(2)60-42(19-38(47)64-28(5)53)68-34-13-15-49(9)33(18-34)11-12-36-35(49)14-16-50(10)45(32-17-41(57)59-23-32)40(66-30(7)55)22-51(36,50)58/h17,24-26,33-40,42-48,58H,11-16,18-23H2,1-10H3", "smiles": "O=C1OCC(=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(OC(=O)C)C(OC(=O)C)C8)C(OC(=O)C)C7)C(OC(=O)C)C6)CCC5(C)C4CCC23C"}, {"compound_id": 3207067, "pref_name": "BENZONITRILE, 4-ISOTHIOCYANATO-", "inchikey": "DZFKAXLNKZXNHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H", "smiles": "S=C=Nc1ccc(cc1)C#N"}, {"compound_id": 3439585, "pref_name": "3-(3-(3-CHLOROPHENYL)ACRYLOYL)-4-HYDROXY-2H-CHROMEN-2-ONE", "inchikey": "IJLGRLNFKFWHFF-CMDGGOBGSA-N", "inchi": "InChI=1S/C18H11ClO4/c19-12-5-3-4-11(10-12)8-9-14(20)16-17(21)13-6-1-2-7-15(13)23-18(16)22/h1-10,21H/b9-8+", "smiles": "OC1=C(C(=O)\\C=C\\c2cccc(Cl)c2)C(=O)Oc3ccccc13"}, {"compound_id": 3227269, "pref_name": "1-(1-L-ALANYL-L-PROLYL)-L-PROLINE", "inchikey": "OLVCTPPSXNRGKV-GUBZILKMSA-N", "inchi": "InChI=1/C13H21N3O4/c1-8(14)11(17)15-6-2-4-9(15)12(18)16-7-3-5-10(16)13(19)20/h8-10H,2-7,14H2,1H3,(H,19,20)", "smiles": "O=C(O)C1N(C(=O)C2N(C(=O)C(N)C)CCC2)CCC1"}, {"compound_id": 3209676, "pref_name": "TRISODIUM 8-[[4-[(4-ACETAMIDOPHENYL)AZO]-7-SULPHONATONAPHTHYL]AZO]-5-[(2-HYDROXY-6-SULPHONATONAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "MQLWVOGSZJBJAU-UHFFFAOYSA-K", "inchi": "InChI=1/C38H27N7O11S3.3Na/c1-21(46)39-23-3-5-24(6-4-23)40-41-33-13-15-35(31-19-26(58(51,52)53)8-11-29(31)33)42-43-36-16-14-34(30-12-9-27(20-32(30)36)59(54,55)56)44-45-38-28-10-7-25(57(48,49)50)18-22(28)2-17-37(38)47;;;/h2-20,47H,1H3,(H,39,46)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N=NC4=C(O)C=CC5=CC(=CC=C54)S(=O)(=O)[O-])C=6C=CC(=CC36)S(=O)(=O)[O-])C=7C=C(C=CC27)S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3237990, "pref_name": "(3S,4AS,8AS)-2-[(3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-N-TERT-BUTYLDECAHYDROISOQUINOLINE-3-CARBOXAMIDE", "inchikey": "YJRJYYPXNAHNMD-LILSUDLASA-N", "inchi": "InChI=1S/C24H39N3O2/c1-24(2,3)26-23(29)21-14-18-11-7-8-12-19(18)15-27(21)16-22(28)20(25)13-17-9-5-4-6-10-17/h4-6,9-10,18-22,28H,7-8,11-16,25H2,1-3H3,(H,26,29)/t18-,19+,20-,21-,22+/m0/s1", "smiles": "CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](N)Cc1ccccc1"}, {"compound_id": 3434214, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(METHYLTHIO)-5-(2,2,2-TRICHLORO-1-ETHOXYETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "DYFGTVZYSXMMKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl5F3N4OS/c1-3-29-14(15(19,20)21)26-13-12(30-2)10(6-25)27-28(13)11-8(17)4-7(5-9(11)18)16(22,23)24/h4-5,14,26H,3H2,1-2H3", "smiles": "CCOC(Nc1c(SC)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)C(Cl)(Cl)Cl"}, {"compound_id": 3448870, "pref_name": "1-(2-CHLOROPHENYL)-6-METHYL-3-(5-(PHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)PYRIDAZIN-4(1H)-ONE", "inchikey": "GDVCZACLIRZWDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClN5OS/c1-12-11-16(26)17(24-25(12)15-10-6-5-9-14(15)20)18-22-23-19(27-18)21-13-7-3-2-4-8-13/h2-11H,1H3,(H,21,23)", "smiles": "CC1=CC(=O)C(=NN1c2ccccc2Cl)c3nnc(Nc4ccccc4)s3"}, {"compound_id": 3428197, "pref_name": "(E)-4-DIMETHYLAMINO-BUT-2-ENOIC ACID [4-(3-CHLORO-4-FLUORO-PHENYLAMINO)-3-CYANO-7-METHOXY-QUINOLIN-6-YL]-AMIDE ", "inchikey": "OEDJWFCIVDMVRU-SNAWJCMRSA-N", "inchi": "InChI=1S/C23H21ClFN5O2/c1-30(2)8-4-5-22(31)29-20-10-16-19(11-21(20)32-3)27-13-14(12-26)23(16)28-15-6-7-18(25)17(24)9-15/h4-7,9-11,13H,8H2,1-3H3,(H,27,28)(H,29,31)/b5-4+", "smiles": "COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\\C=C\\CN(C)C"}, {"compound_id": 3245355, "pref_name": "5-OCTENAL, (Z)-", "inchikey": "ZUSUVEKHEZURSD-ARJAWSKDSA-N", "inchi": "InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h3-4,8H,2,5-7H2,1H3/b4-3-", "smiles": "CCC=C/CCCC=O"}, {"compound_id": 3232730, "pref_name": "N-METHYLBENZANILIDE", "inchikey": "LCOPCEDFGGUYRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11H,1H3", "smiles": "CN(C(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3222451, "pref_name": "1-CHLORO-4-(CHLOROMETHYL)-2-NITROBENZENE", "inchikey": "NWDCIQHALIFWCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,4H2", "smiles": "[O-][N+](=O)c1cc(CCl)ccc1Cl"}, {"compound_id": 3217977, "pref_name": "1-CHRYSENOL", "inchikey": "ISHBWEUQYFEVES-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h1-11,19H", "smiles": "OC1=CC=CC2=C1C=CC1=C2C=CC2=CC=CC=C12"}, {"compound_id": 2128614, "pref_name": "VALBENAZINE", "inchikey": "GEJDGVNQKABXKG-CFKGEZKQSA-N", "inchi": "InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1", "smiles": "COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2"}, {"compound_id": 3444793, "pref_name": "N-PROPANOYL-T(3)-ISOPROPYL-R(2),C(6)-DI-2'-FURANYLPIPERIDIN-4-ONE", "inchikey": "TWQXBWZOUPOFDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO4/c1-4-17(22)20-13(15-7-5-9-23-15)11-14(21)18(12(2)3)19(20)16-8-6-10-24-16/h5-10,12-13,18-19H,4,11H2,1-3H3", "smiles": "CCC(=O)N1C(CC(=O)C(C(C)C)C1c2occc2)c3occc3"}, {"compound_id": 3193324, "pref_name": "2-HYDROXY-4-METHOXY-2'-METHYLBENZOPHENONE", "inchikey": "TVTDRMGBCRLHSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-10-5-3-4-6-12(10)15(17)13-8-7-11(18-2)9-14(13)16/h3-9,16H,1-2H3", "smiles": "COc1cc(O)c(cc1)C(=O)c1c(C)cccc1"}, {"compound_id": 2321978, "pref_name": "LY-2300559", "inchikey": "DWQVYDLTPMGYNE-DEOSSOPVSA-N", "inchi": "InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)/t24-/m0/s1", "smiles": "CCCc1c(OCc2ccc([C@H](O)c3cccc(C(=O)O)c3)cc2)ccc(C(C)=O)c1O"}, {"compound_id": 3245125, "pref_name": "1,3,5-TRIAZINE, 2-[2-(4-METHOXYPHENYL)ETHENYL]-4,6-BIS(TRICHLOROMETHYL)-", "inchikey": "MCNPOZMLKGDJGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl6N3O/c1-24-9-5-2-8(3-6-9)4-7-10-21-11(13(15,16)17)23-12(22-10)14(18,19)20/h2-7H,1H3/b7-4+", "smiles": "COc1ccc(/C=C/c2nc(nc(n2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1"}, {"compound_id": 3214720, "pref_name": "3,4-DIMETHYLBENZOIC ACID", "inchikey": "OPVAJFQBSDUNQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)", "smiles": "CC1=C(C=C(C=C1)C(=O)O)C"}, {"compound_id": 3247419, "pref_name": "{1-[(OXAN-4-YL)METHYL]-1H-INDOL-3-YL}(2,2,3,3-TETRAMETHYLCYCLOPROPYL)METHANONE", "inchikey": "NQTMRZNYLIGQCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29NO2/c1-21(2)20(22(21,3)4)19(24)17-14-23(13-15-9-11-25-12-10-15)18-8-6-5-7-16(17)18/h5-8,14-15,20H,9-13H2,1-4H3", "smiles": "CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CC4CCOCC4)C"}, {"compound_id": 3214966, "pref_name": "1-((2,4-DINITROPHENYL)AMINO)-3,4-DIHYDRO-4,4,6-TRIMETHYL-1H-PYRIMIDINE-2-THIONE", "inchikey": "FWWYONOMBQNHDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N5O4S/c1-8-7-13(2,3)14-12(23)16(8)15-10-5-4-9(17(19)20)6-11(10)18(21)22/h4-7,15H,1-3H3,(H,14,23)", "smiles": "CC1=CC(C)(C)NC(=S)N1Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3208585, "pref_name": "N-(4-ETHOXYPHENYL)NAPHTHALEN-1-AMINE", "inchikey": "FMRXMCKJBASAKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO/c1-2-20-16-12-10-15(11-13-16)19-18-9-5-7-14-6-3-4-8-17(14)18/h3-13,19H,2H2,1H3", "smiles": "CCOc1ccc(Nc2c3ccccc3ccc2)cc1"}, {"compound_id": 3240241, "pref_name": "BENZENESULFONIC ACID, 4-CHLORO-3-NITRO-", "inchikey": "RPKWNMFDAOACCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,(H,11,12,13)", "smiles": "OS(=O)(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3200735, "pref_name": "3-METHYL-4-(METHYLTHIO)PHENOL", "inchikey": "VKALYYFVKBXHTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3", "smiles": "CSc1ccc(O)cc1C"}, {"compound_id": 3222807, "pref_name": "PHENOL, 2,6-BIS[(2-HYDROXY-5-METHYLPHENYL)METHYL]-4-METHYL-", "inchikey": "MAQOZOILPAMFSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24O3/c1-14-4-6-21(24)17(8-14)12-19-10-16(3)11-20(23(19)26)13-18-9-15(2)5-7-22(18)25/h4-11,24-26H,12-13H2,1-3H3", "smiles": "Cc1cc(Cc2cc(C)cc(Cc3c(O)ccc(C)c3)c2O)c(O)cc1"}, {"compound_id": 3428875, "pref_name": 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3-O-BETA-D-GALACTOPYRANOSYL(1-2)BETA-D-XYLOPYRANOSYL(1-2)-ALPHA-LARABINOPYRANOSYL(1-3)-BETA-D-GLUCOPYRANOSIDURONIC ACID", "inchikey": "MKWBKDWGUSNEJZ-IXUJYQOXSA-N", "inchi": "InChI=1S/C61H94O27/c1-12-26(2)80-49-50(82-28(4)66)61(25-64)30(19-55(49,5)6)29-13-14-35-56(7)17-16-36(57(8,24-63)34(56)15-18-58(35,9)59(29,10)20-37(61)81-27(3)65)83-54-47(88-60(11)48(75)41(72)40(71)33(21-62)87-60)44(43(74)45(85-54)51(76)77)84-53-46(39(70)32(68)23-79-53)86-52-42(73)38(69)31(67)22-78-52/h12-13,24,30-50,52-54,62,64,67-75H,14-23,25H2,1-11H3,(H,76,77)/b26-12-/t30-,31+,32-,33+,34+,35+,36?,37+,38-,39-,40-,41-,42+,43-,44-,45-,46+,47+,48+,49-,50-,52-,53-,54+,56-,57-,58+,59+,60-,61-/m0/s1", "smiles": "C\\C=C(\\C)/O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@@H](C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]6O[C@]9(C)O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)C(=O)O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C)OC(=O)C"}, {"compound_id": 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"InChI=1S/C22H18BrN3O3/c23-16-8-10-17(11-9-16)24-22(29)26-25-20(19-3-1-2-4-21(19)28)14-7-15-5-12-18(27)13-6-15/h1-14,27-28H,(H2,24,26,29)/b14-7+,25-20+", "smiles": "Oc1ccc(\\C=C\\C(=N/NC(=O)Nc2ccc(Br)cc2)\\c3ccccc3O)cc1"}, {"compound_id": 3251700, "pref_name": "6-HYDROXY-R-ACENOCOUMAROL", "inchikey": "RXFXXWMNPIVMHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO7/c1-10(21)9-14(11-5-7-12(8-6-11)20(25)26)16-17(23)13-3-2-4-15(22)18(13)27-19(16)24/h2-8,14,22-23H,9H2,1H3", "smiles": "CC(=O)CC(c1ccc(cc1)N(=O)=O)c1c(c2cccc(c2oc1=O)O)O"}, {"compound_id": 3228094, "pref_name": "BENZENE, 1,2-DIMETHOXY-4-METHYL-", "inchikey": "GYPMBQZAVBFUIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3", "smiles": "COc1ccc(C)cc1OC"}, {"compound_id": 3228297, "pref_name": "2\u2010AMINO\u20105\u2010(CARBAMOYLAMINO)PENTANOIC ACID (CITRULLINE)", "inchikey": "RHGKLRLOHDJJDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)", "smiles": "NC(CCCNC(N)=O)C(O)=O"}, {"compound_id": 3210637, "pref_name": "SUBATHIZONE", "inchikey": "VUSKMERTTCJJPM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N3O2S2/c1-2-17(14,15)9-5-3-8(4-6-9)7-12-13-10(11)16/h3-7H,2H2,1H3,(H3,11,13,16)", "smiles": "O=S(=O)(C1=CC=C(C=NNC(=S)N)C=C1)CC"}, {"compound_id": 3122901, "pref_name": "ACT-001", "inchikey": "ZPBIJIIQXPRJSS-WNZSCWOMSA-N", "inchi": "InChI=1S/C17H27NO3/c1-10-5-6-12-13(9-18(3)4)16(19)21-15(12)14-11(10)7-8-17(14,2)20/h12-15,20H,5-9H2,1-4H3/t12-,13-,14-,15-,17+/m0/s1", "smiles": "CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)C)[C@@H]2CC1"}, {"compound_id": 2323652, "pref_name": "TENAMFETAMINE", "inchikey": "NGBBVGZWCFBOGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3", "smiles": "CC(N)Cc1ccc2c(c1)OCO2"}, {"compound_id": 3431802, "pref_name": "(2S,3S)-2,3-BIS(BENZO[D][1,3]DIOXOL-5-YLMETHYL)SUCCINIC ACID", "inchikey": "FFYBYVPVYLMLAR-KBPBESRZSA-N", "inchi": "InChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1", "smiles": "OC(=O)[C@@H](Cc1ccc2OCOc2c1)[C@H](Cc3ccc4OCOc4c3)C(=O)O"}, {"compound_id": 3235910, "pref_name": "3-HYDROXYTOLUENE-2,4,6-TRISULPHONIC ACID", "inchikey": "XUXZPDVMOQZNLO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8O10S3/c1-3-4(18(9,10)11)2-5(19(12,13)14)6(8)7(3)20(15,16)17/h2,8H,1H3,(H,9,10,11)(H,12,13,14)(H,15,16,17)", "smiles": "O=S(=O)(O)C=1C=C(C(=C(C1O)S(=O)(=O)O)C)S(=O)(=O)O"}, {"compound_id": 3233317, "pref_name": "2,2',3,3',4,4',5,6'-OCTACHLOROBIPHENYL", "inchikey": "BQFCCUSDZLKBJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H", "smiles": "ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3233991, "pref_name": "METHYL (4(OR 5)-METHYL-1H-BENZIMIDAZOL-2-YL)CARBAMATE", "inchikey": "TZVPHEKAVUIROV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O2/c1-6-4-3-5-7-8(6)12-9(11-7)13-10(14)15-2/h3-5H,1-2H3,(H2,11,12,13,14)", "smiles": "COC(=O)Nc1nc2c(C)cccc2[nH]1"}, {"compound_id": 3440225, "pref_name": "STAGONOLIDE H", "inchikey": "LTZSTGONUVZIKC-KAYOFAASSA-N", "inchi": "InChI=1S/C10H12O4/c1-6-10-8(14-10)4-2-7(11)3-5-9(12)13-6/h2-8,10-11H,1H3/b4-2+,5-3-/t6-,7-,8-,10+/m0/s1", "smiles": "C[C@@H]1OC(=O)\\C=C/[C@@H](O)\\C=C\\[C@@H]2O[C@H]12"}, {"compound_id": 3197524, "pref_name": "FSH", "inchikey": "ILGCZYGFYQLSDZ-KKUMJFAQSA-N", "inchi": "InChI=1S/C18H23N5O5/c19-13(6-11-4-2-1-3-5-11)16(25)23-15(9-24)17(26)22-14(18(27)28)7-12-8-20-10-21-12/h1-5,8,10,13-15,24H,6-7,9,19H2,(H,20,21)(H,22,26)(H,23,25)(H,27,28)/t13-,14-,15-/m0/s1", "smiles": "N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O"}, {"compound_id": 3429352, "pref_name": "2-(4-(5-CHLORO-2-(PYRIDIN-3-YL)BENZYLOXY)PHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "HQPJTGDPZVWHDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H28ClN3O3/c33-25-11-14-28(23-5-4-16-34-19-23)24(17-25)20-39-27-12-8-21(9-13-27)31-35-29-18-22(32(37)38)10-15-30(29)36(31)26-6-2-1-3-7-26/h4-5,8-19,26H,1-3,6-7,20H2,(H,37,38)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4cc(Cl)ccc4c5cccnc5)cc3)n2C6CCCCC6"}, {"compound_id": 3258751, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[7-METHOXY-2-(4-METHOXYPHENYL)-4-OXOCHROMEN-3-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ZRRFQRHQGVMADR-GWQNJANKSA-N", "inchi": "InChI=1S/C23H22O11/c1-30-11-5-3-10(4-6-11)19-20(15(24)13-8-7-12(31-2)9-14(13)32-19)33-23-18(27)16(25)17(26)21(34-23)22(28)29/h3-9,16-18,21,23,25-27H,1-2H3,(H,28,29)/t16-,17-,18+,21-,23?/m0/s1", "smiles": "COc1ccc(cc1)c1c(c(=O)c2ccc(cc2o1)OC)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3219751, "pref_name": "N-(2-METHOXYPHENYL)HYDROXYLAMINE", "inchikey": "VJZCVIHHXKSOIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c1-10-7-5-3-2-4-6(7)8-9/h2-5,8-9H,1H3", "smiles": "COc1ccccc1NO"}, {"compound_id": 3201055, "pref_name": "SODIUM [2S-[2A,5A,6\u00df(S*)]]-3,3-DIMETHYL-7-OXO-6-[[[[(2-OXOIMIDAZOLIDIN-1-YL)CARBONYL]AMINO]PHENYLACETYL]AMINO]-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE", "inchikey": "JTWOMNBEOCYFNV-IATRGZMQSA-N", "inchi": "InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12+,13-,16+/m1/s1", "smiles": "[Na+].CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2[C@@H]1C([O-])=O"}, {"compound_id": 3195366, "pref_name": "1(2H)-NAPHTHALENONE, 3,4-DIHYDRO-7-NITRO-", "inchikey": "GWAQYWSNCVEJMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h4-6H,1-3H2", "smiles": "[O-][N+](=O)c1cc2c(CCCC2=O)cc1"}, {"compound_id": 3459530, "pref_name": "3-(5-CHLORO-1-METHYL-1H-INDOL-3-YL)-N-(3-(5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL)PROPYL)PROPANAMIDE", "inchikey": "LOJOEGUQVFENGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23ClF3N3O2/c1-31-14-16(20-11-17(25)5-8-22(20)31)4-9-23(32)29-10-2-3-15-13-30-21-7-6-18(12-19(15)21)33-24(26,27)28/h5-8,11-14,30H,2-4,9-10H2,1H3,(H,29,32)", "smiles": "Cn1cc(CCC(=O)NCCCc2c[nH]c3ccc(OC(F)(F)F)cc23)c4cc(Cl)ccc14"}, {"compound_id": 3439375, "pref_name": "1-((4-METHYLPIPERAZIN-1-YL)METHYL)-3,5,5-TRIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "PRQYAVKIPUUKCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4O2/c1-28-17-19-29(20-18-28)21-30-26(33)31(24-15-9-4-10-16-24)25(32)27(30,22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-16H,17-21H2,1H3", "smiles": "CN1CCN(CN2C(=O)N(C(=O)C2(c3ccccc3)c4ccccc4)c5ccccc5)CC1"}, {"compound_id": 3239968, "pref_name": "(8S,10S)-8-ACETYL-6,8,10,11-TETRAHYDROXY-1-METHOXY-7,8,9,10- TETRAHYDROTETRACEN-5,12-DION", "inchikey": "YOFDHOWPGULAQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O8/c1-8(22)21(28)6-10-13(11(23)7-21)19(26)16-15(18(10)25)17(24)9-4-3-5-12(29-2)14(9)20(16)27/h3-5,11,23,25-26,28H,6-7H2,1-2H3", "smiles": "COc1cccc2C(=O)c3c(O)c4CC(O)(CC(O)c4c(O)c3C(=O)c12)C(C)=O"}, {"compound_id": 3443593, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(2-METHOXYPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "UHCLSYGOTIEARM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N4O7S/c1-39-24-7-3-2-6-22(24)31-40(37,38)18-10-8-17(9-11-18)30-28(36)21-16-32(13-14-33)26-19-5-4-12-29-25(19)23(34)15-20(26)27(21)35/h2-12,15-16,31,33-34H,13-14H2,1H3,(H,30,36)", "smiles": "COc1ccccc1NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(O)c5ncccc45)C3=O)cc2"}, {"compound_id": 3437637, "pref_name": "1-(2-OXOPYRROLIDIN-1-YL)-3-(4-PHENYLPIPERAZIN-1-YL)PROPAN-2-YL ETHYLCARBAMATE", "inchikey": "UCVNXRLUAXUXIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N4O3/c1-2-21-20(26)27-18(16-24-10-6-9-19(24)25)15-22-11-13-23(14-12-22)17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3,(H,21,26)", "smiles": "CCNC(=O)OC(CN1CCN(CC1)c2ccccc2)CN3CCCC3=O"}, {"compound_id": 3212139, "pref_name": "(Z)-OAK-LACTONE", "inchikey": "WNVCMFHPRIBNCW-HTQZYQBOSA-N", "inchi": "InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1", "smiles": "CCCC[C@H]1OC(=O)C[C@H]1C"}, {"compound_id": 3434082, "pref_name": "3-MESITYL-2-OXO-1-OXASPIRO[4.4]NON-3-EN-4-YL-2-OXO-2-(PIPERIDIN-1-YL)ACETATE", "inchikey": "ISIZMGMXTXVQII-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO5/c1-15-13-16(2)18(17(3)14-15)19-20(24(30-22(19)27)9-5-6-10-24)29-23(28)21(26)25-11-7-4-8-12-25/h13-14H,4-12H2,1-3H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)C(=O)N3CCCCC3)C4(CCCC4)OC2=O)c(C)c1"}, {"compound_id": 3122951, "pref_name": "IOPOFOSINE I 131", "inchikey": "ZOAIEFWMQLYMTF-YRKXUXMHSA-N", "inchi": "InChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3/i30+4", "smiles": "C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc([131I])cc1"}, {"compound_id": 3447177, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "BOLPBLHQAAIKIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F3N4/c1-10-21-13(16(17,18)19)23-14(22-10)20-9-11-5-7-12(8-6-11)15(2,3)4/h5-8H,9H2,1-4H3,(H,20,21,22,23)", "smiles": "Cc1nc(NCc2ccc(cc2)C(C)(C)C)nc(n1)C(F)(F)F"}, {"compound_id": 3457622, "pref_name": "2-(5-(3-(4-(BENZO[D]OXAZOL-2-YL)PIPERAZIN-1-YL)PROPYLTHIO)-1,3,4-OXADIAZOL-2-YL)-N-PHENYLACETAMIDE", "inchikey": "XQLGRFFRWVVGGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6O3S/c31-22(18-7-2-1-3-8-18)25-17-21-27-28-24(33-21)34-16-6-11-29-12-14-30(15-13-29)23-26-19-9-4-5-10-20(19)32-23/h1-5,7-10H,6,11-17H2,(H,25,31)", "smiles": "O=C(NCc1oc(SCCCN2CCN(CC2)c3oc4ccccc4n3)nn1)c5ccccc5"}, {"compound_id": 3236204, "pref_name": "HYDRAZODICARBALDEHYDE", "inchikey": "POVXOWVFLAAVBH-UHFFFAOYSA-N", "inchi": "InChI=1/C2H4N2O2/c5-1-3-4-2-6/h1-2H,(H,3,5)(H,4,6)", "smiles": "O=CNNC=O"}, {"compound_id": 3195026, "pref_name": "DINOCAP", "inchikey": "XDKCUKXYCDHHCI-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H24N2O6/c1-4-7-10-13(8-5-2)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-6-3/h6,9,11-13H,4-5,7-8,10H2,1-3H3/b9-6+", "smiles": "CCCCC(c1c(OC(/C=C/C)=O)c([N+]([O-])=O)cc([N+]([O-])=O)c1)CCC"}, {"compound_id": 3238042, "pref_name": "O,O-TERT-BUTYL ISOPROPYL MONOPEROXYCARBONATE", "inchikey": "KDGNCLDCOVTOCS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O4/c1-6(2)10-7(9)11-12-8(3,4)5/h6H,1-5H3", "smiles": "O=C(OOC(C)(C)C)OC(C)C"}, {"compound_id": 3245983, "pref_name": "ISODECANAMINE, N,N-DIISODECYL-", "inchikey": "DLFKJPZBBCZWOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H63N/c1-28(2)22-16-10-7-13-19-25-31(26-20-14-8-11-17-23-29(3)4)27-21-15-9-12-18-24-30(5)6/h28-30H,7-27H2,1-6H3", "smiles": "CC(C)CCCCCCCN(CCCCCCCC(C)C)CCCCCCCC(C)C"}, {"compound_id": 3457885, "pref_name": "N,N'-(2,2'-(2,2'-(1,1'-BINAPHTHYL-2,2'-DIYLBIS(OXY))BIS(ETHANE-2,1-DIYL))BIS(SULFANEDIYL)BIS(ETHANE-2,1-DIYL))BIS(2-(THIOPHEN-2-YL)ACETAMIDE)", "inchikey": "RUZGCZCEBOSZSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H36N2O6S2/c41-37(33-11-5-19-43-33)39-17-23-47-25-21-45-31-15-13-27-7-1-3-9-29(27)35(31)36-30-10-4-2-8-28(30)14-16-32(36)46-22-26-48-24-18-40-38(42)34-12-6-20-44-34/h1-16,19-20H,17-18,21-26H2,(H,39,41)(H,40,42)", "smiles": "O=C(NCCSCCOc1ccc2ccccc2c1c3c(OCCSCCNC(=O)c4occc4)ccc5ccccc35)c6occc6"}, {"compound_id": 3224092, "pref_name": "2-METHYL-1-PHENYLPROPAN-1-OL", "inchikey": "GMDYDZMQHRTHJA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3", "smiles": "OC(C=1C=CC=CC1)C(C)C"}, {"compound_id": 3229293, "pref_name": "CYCLOHEXANECARBONITRILE, 1-[(1,1-DIMETHYLPROPYL)AZO]-", "inchikey": "UXKQGJYFPNFUJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N3/c1-4-11(2,3)14-15-12(10-13)8-6-5-7-9-12/h4-9H2,1-3H3/b15-14+", "smiles": "CCC(C)(C)N=NC1(CCCCC1)C#N"}, {"compound_id": 3430760, "pref_name": "2-(2-(4-(4-AMINO-5-(3-CHLOROPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)PHENOXY)ETHYLAMINO)ETHANOL", "inchikey": "HSJKVZMTCXESKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN5O2/c23-16-3-1-2-15(12-16)19-13-28(22-20(19)21(24)26-14-27-22)17-4-6-18(7-5-17)30-11-9-25-8-10-29/h1-7,12-14,25,29H,8-11H2,(H2,24,26,27)", "smiles": "Nc1ncnc2c1c(cn2c3ccc(OCCNCCO)cc3)c4cccc(Cl)c4"}, {"compound_id": 3257611, "pref_name": "N-(2,5-DIMETHOXYPHENYL)-4-[[5-[(DIMETHYLAMINO)SULPHONYL]-2-HYDROXYPHENYL]AZO]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "JKQICSNERNXKPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C27H26N4O7S/c1-31(2)39(35,36)18-10-11-23(32)21(15-18)29-30-25-19-8-6-5-7-16(19)13-20(26(25)33)27(34)28-22-14-17(37-3)9-12-24(22)38-4/h5-15,32-33H,1-4H3,(H,28,34)", "smiles": "O=C(NC1=CC(OC)=CC=C1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4O)S(=O)(=O)N(C)C)=C2O"}, {"compound_id": 2319007, "pref_name": "SULFACETAMIDE", "inchikey": "SKIVFJLNDNKQPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)", "smiles": "CC(=O)NS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3221001, "pref_name": "GUANIDINE, N'-CYANO-N,N-DIMETHYL-", "inchikey": "TUYAIZHPVZJKIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N4/c1-8(2)4(6)7-3-5/h1-2H3,(H2,6,7)", "smiles": "CN(C)C(=NC#N)N"}, {"compound_id": 3434017, "pref_name": "(5-(2-BROMOPHENYL)FURAN-2-YL)METHYL 2,6-DICHLOROBENZOYLCARBAMATE", "inchikey": "TXTJTHKQBICSLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12BrCl2NO4/c20-13-5-2-1-4-12(13)16-9-8-11(27-16)10-26-19(25)23-18(24)17-14(21)6-3-7-15(17)22/h1-9H,10H2,(H,23,24,25)", "smiles": "Clc1cccc(Cl)c1C(=O)NC(=O)OCc2oc(cc2)c3ccccc3Br"}, {"compound_id": 3250924, "pref_name": "3-[(3,4-DIMETHYLPHENYL)AZO]PYRIDINE-2,6-DIAMINE MONOHYDROCHLORIDE", "inchikey": "KSJLLAQYHMTBGF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15N5.ClH/c1-8-3-4-10(7-9(8)2)17-18-11-5-6-12(14)16-13(11)15;/h3-7H,1-2H3,(H4,14,15,16);1H", "smiles": "Cl.N(=NC1=CC=C(N=C1N)N)C2=CC=C(C(=C2)C)C"}, {"compound_id": 3460785, "pref_name": "(Z)-3-(3,4-DIMETHOXYPHENYL)-2-((5-OXO-4-(4-(TRIFLUOROMETHYL)PHENYL)-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)ACRYLONITRILE", "inchikey": "IMOFFRSTLYOYJP-NTEUORMPSA-N", "inchi": "InChI=1S/C20H16F3N5O3/c1-30-17-8-3-13(10-18(17)31-2)9-14(11-24)12-27-19(29)28(26-25-27)16-6-4-15(5-7-16)20(21,22)23/h3-10H,12H2,1-2H3/b14-9+", "smiles": "COc1ccc(\\C=C(\\CN2N=NN(C2=O)c3ccc(cc3)C(F)(F)F)/C#N)cc1OC"}, {"compound_id": 3430537, "pref_name": "VERATRIC ACID METHYL ESTER", "inchikey": "BIGQPYZPEWAPBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3", "smiles": "COC(=O)c1ccc(OC)c(OC)c1"}, {"compound_id": 3223265, "pref_name": "8-METHYL-1,3,7-TRICHLORODIBENZOFURAN", "inchikey": "KPBPPLXZQDSCLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl3O/c1-6-2-8-11(5-9(6)15)17-12-4-7(14)3-10(16)13(8)12/h2-5H,1H3", "smiles": "Cc1cc2c(cc1Cl)oc1cc(Cl)cc(Cl)c21"}, {"compound_id": 2320156, "pref_name": "DEXISOMETHEPTENE MUCATE", "inchikey": "WSXKZIDINJKWPM-PPPDGRNVSA-N", "inchi": "InChI=1S/2C9H19N.C6H10O8/c2*1-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*6,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t2*9-;1-,2-,3-,4+/m111/s1", "smiles": "CN[C@H](C)CCC=C(C)C.CN[C@H](C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O"}, {"compound_id": 3434130, "pref_name": "N',N''-DISULFANEDIYLBIS(N-TERT-BUTYL-N'-(4-CHLOROBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE)", "inchikey": "MLRGHANFIJOHFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H44Cl2N4O4S2/c1-25-19-26(2)22-31(21-25)35(47)43(39(5,6)7)45(37(49)29-11-15-33(41)16-12-29)51-52-46(38(50)30-13-17-34(42)18-14-30)44(40(8,9)10)36(48)32-23-27(3)20-28(4)24-32/h11-24H,1-10H3", "smiles": "Cc1cc(C)cc(c1)C(=O)N(N(SSN(N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)C(=O)c3ccc(Cl)cc3)C(=O)c4ccc(Cl)cc4)C(C)(C)C"}, {"compound_id": 3428919, "pref_name": "3-AMINOMETHYL-6-BUTYL-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRIDIN-2-ONE ", "inchikey": "MMQKLPKSEARZCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6O/c1-2-3-6-20-14-13-19(15-25)24(31)30(20)16-17-9-11-18(12-10-17)21-7-4-5-8-22(21)23-26-28-29-27-23/h4-5,7-14H,2-3,6,15-16,25H2,1H3,(H,26,27,28,29)", "smiles": "CCCCC1=CC=C(CN)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3442521, "pref_name": "(R)-N-[(S)-6-((S)-1-BENZYLOXY)-2,2-DIMETHYL-TETRAHYDRO-FURO[2,3-D][1,3]DIOXOL-5-YLMETHYL]-N'-[(4R,6S,6AS)-6-((R)-1-BENZYLOXY)-2,2-DIMETHYL-TETRAHYDRO-FURO[2,3-D][1,3]DIOXOL-5-YLMETHYL]-DODECANE-1,12-DIAMINE", "inchikey": "PGQIKSNPSNFOPG-ZETLKHNJSA-N", "inchi": "InChI=1S/C42H64N2O8/c1-41(2)49-37-35(45-29-31-21-15-13-16-22-31)33(47-39(37)51-41)27-43-25-19-11-9-7-5-6-8-10-12-20-26-44-28-34-36(46-30-32-23-17-14-18-24-32)38-40(48-34)52-42(3,4)50-38/h13-18,21-24,33-40,43-44H,5-12,19-20,25-30H2,1-4H3/t33-,34+,35+,36-,37-,38+,39-,40+", "smiles": "CC1(C)O[C@H]2O[C@H](CNCCCCCCCCCCCCNC[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5)[C@H](OCc6ccccc6)[C@H]2O1"}, {"compound_id": 3432707, "pref_name": "3-(2-CHLORO-7-METHYLQUINOLIN-3-YL)-1-(2,5-DIMETHYLTHIOPHEN-3-YL)PROP-2-EN-1-ONE ", "inchikey": "XPBWZLKWQPPSGC-VOTSOKGWSA-N", "inchi": "InChI=1S/C19H16ClNOS/c1-11-4-5-14-10-15(19(20)21-17(14)8-11)6-7-18(22)16-9-12(2)23-13(16)3/h4-10H,1-3H3/b7-6+", "smiles": "Cc1ccc2cc(\\C=C\\C(=O)c3cc(C)sc3C)c(Cl)nc2c1"}, {"compound_id": 3259555, "pref_name": "PROPANOIC ACID, 3-(DODECYLTHIO)-, 2-(1,1-DIMETHYLETHYL)-4-[[5-(1,1-DIMETHYLETHYL)-4-HYDROXY-2-METHYLPHENYL]THIO]-5-METHYLPHENYL ESTER", "inchikey": "JGLKESSHJGLOFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H58O3S2/c1-10-11-12-13-14-15-16-17-18-19-21-41-22-20-35(39)40-32-24-28(3)34(26-30(32)37(7,8)9)42-33-25-29(36(4,5)6)31(38)23-27(33)2/h23-26,38H,10-22H2,1-9H3", "smiles": "CCCCCCCCCCCCSCCC(=O)Oc1c(cc(Sc2cc(c(O)cc2C)C(C)(C)C)c(C)c1)C(C)(C)C"}, {"compound_id": 3239437, "pref_name": "ALLYL CHLOROACETATE", "inchikey": "VMBJJCDVORDOCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO2/c1-2-3-8-5(7)4-6/h2H,1,3-4H2", "smiles": "ClCC(=O)OCC=C"}, {"compound_id": 3236583, "pref_name": "FERIMZONE", "inchikey": "GOWLARCWZRESHU-AQTBWJFISA-N", "inchi": "InChI=1S/C15H18N4/c1-10-7-5-6-8-14(10)13(4)18-19-15-16-11(2)9-12(3)17-15/h5-9H,1-4H3,(H,16,17,19)/b18-13+", "smiles": "CC(=NNc1nc(C)cc(C)n1)c1c(C)cccc1"}, {"compound_id": 3259332, "pref_name": "PENTASODIUM 4-[[4-[(3,6-DISULPHONATO-1-NAPHTHYL)AZO]-6-SULPHONATO-1-NAPHTHYL]AZO]-3-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "BRDKDUIVKAWUDZ-UHFFFAOYSA-I", "inchi": "InChI=1/C30H20N4O16S5.5Na/c35-30-28(55(48,49)50)12-16-10-18(52(39,40)41)2-5-22(16)29(30)34-32-25-7-8-26(24-13-19(53(42,43)44)3-6-23(24)25)31-33-27-14-20(54(45,46)47)11-15-9-17(51(36,37)38)1-4-21(15)27;;;;;/h1-14,35H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC2=C(N=NC3=CC=C(N=NC=4C(O)=C(C=C5C=C(C=CC54)S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=CC(=CC36)S(=O)(=O)[O-])C=C(C=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 3220541, "pref_name": "FLUORESCENT BRIGHTENER 208", "inchikey": "MMNFJSXNIHPIPR-UHFFFAOYSA-L", "inchi": "InChI=1S/C36H36N12O6S2.2Na/c1-3-37-31-43-33(39-25-11-7-5-8-12-25)47-35(45-31)41-27-19-17-23(29(21-27)55(49,50)51)15-16-24-18-20-28(22-30(24)56(52,53)54)42-36-46-32(38-4-2)44-34(48-36)40-26-13-9-6-10-14-26;;/h5-22H,3-4H2,1-2H3,(H,49,50,51)(H,52,53,54)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].CCNc1nc(Nc2ccccc2)nc(Nc3ccc(C=Cc4ccc(Nc5nc(NCC)nc(Nc6ccccc6)n5)cc4S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-])n1"}, {"compound_id": 3220475, "pref_name": "(\u00b1)-N-[N-(2-BROMO-4-METHYL-1-OXOPENTYL)GLYCYL]-GLYCINE", "inchikey": "ZBXSVQJKCGZRKV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17BrN2O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)", "smiles": "O=C(O)CNC(=O)CNC(=O)C(Br)CC(C)C"}, {"compound_id": 3247694, "pref_name": "2-METHYLBUTYRYLGLYCINE", "inchikey": "HOACIBQKYRHBOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)", "smiles": "CCC(C)C(=O)NCC(O)=O"}, {"compound_id": 3428301, "pref_name": "2-METHYL-NAPHTHALEN-1-OL ", "inchikey": "SRJCJJKWVSSELL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-7,12H,1H3", "smiles": "Cc1ccc2ccccc2c1O"}, {"compound_id": 2127880, "pref_name": "PONESIMOD", "inchikey": "LPAUOXUZGSBGDU-STDDISTJSA-N", "inchi": "InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23-/t17-/m1/s1", "smiles": "CCC/N=C1\\S/C(=C\\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C"}, {"compound_id": 3251454, "pref_name": "1,3-PENTADIENE", "inchikey": "PMJHHCWVYXUKFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3", "smiles": "CC=CC=C"}, {"compound_id": 3222508, "pref_name": "MC\u2010MHTYR", "inchikey": "DRRSPCNUSAQJEE-IGXABBBVSA-N", "inchi": "InChI=1S/C54H76N10O13/c1-30(28-31(2)43(77-9)29-37-14-11-10-12-15-37)17-23-39-32(3)46(67)61-41(52(73)74)24-26-44(66)63(7)35(6)48(69)58-34(5)51(72)64(8)42(25-20-36-18-21-38(65)22-19-36)50(71)62-45(53(75)76)33(4)47(68)60-40(49(70)59-39)16-13-27-57-54(55)56/h10-12,14-15,17-19,21-23,28,31-34,39-43,45,65H,6,13,16,20,24-27,29H2,1-5,7-9H3,(H,58,69)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,73,74)(H,75,76)(H4,55,56,57)/b23-17+,30-28+/t31-,32-,33-,34+,39-,40-,41+,42-,43-,45+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@H](C)C1=O)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1C)CCC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3212970, "pref_name": "TRALONIDE", "inchikey": "OGZHZYVCWDUIJV-MQVDQZQZSA-N", "inchi": "InChI=1S/C24H28Cl2F2O4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13?,14?,16-,17-,19+,21?,22?,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(Cl)[C@@H](Cl)CC3(C)[C@@]2(O1)C(=O)CF"}, {"compound_id": 3195665, "pref_name": "DIALLYL ISOPHTHALATE", "inchikey": "OOORLLSLMPBSPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h3-7,10H,1-2,8-9H2", "smiles": "C=CCOC(=O)c1cc(ccc1)C(=O)OCC=C"}, {"compound_id": 3453476, "pref_name": "METHYL 2-(2-((3-(4-ETHOXYPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "LAUWNPDHYOKCJK-CJLVFECKSA-N", "inchi": "InChI=1S/C25H28N2O5/c1-6-31-20-13-11-18(12-14-20)23-17(2)24(27(3)26-23)32-15-19-9-7-8-10-21(19)22(16-29-4)25(28)30-5/h7-14,16H,6,15H2,1-5H3/b22-16+", "smiles": "CCOc1ccc(cc1)c2nn(C)c(OCc3ccccc3\\C(=C/OC)\\C(=O)OC)c2C"}, {"compound_id": 3249579, "pref_name": "2-[2,4-BIS(TERT-PENTYL)PHENOXY]-N-[4-[4,5-DIHYDRO-5-OXO-3-(1-PYRROLIDINYL)-1H-PYRAZOL-1-YL]PHENYL]BUTYRAMIDE DIHYDROCHLORIDE", "inchikey": "FCWFPYYRGLTGGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C33H46N4O3.2ClH/c1-8-27(40-28-18-13-23(32(4,5)9-2)21-26(28)33(6,7)10-3)31(39)34-24-14-16-25(17-15-24)37-30(38)22-29(35-37)36-19-11-12-20-36;;/h13-18,21,27H,8-12,19-20,22H2,1-7H3,(H,34,39);2*1H", "smiles": "Cl.Cl.O=C(NC1=CC=C(C=C1)N2N=C(N3CCCC3)CC2=O)C(OC4=CC=C(C=C4C(C)(C)CC)C(C)(C)CC)CC"}, {"compound_id": 3250689, "pref_name": "1,4-DIOXANE-2-METHYL ACETATE", "inchikey": "QGQCGVLLMHQWSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-6(8)11-5-7-4-9-2-3-10-7/h7H,2-5H2,1H3", "smiles": "CC(=O)OCC1COCCO1"}, {"compound_id": 3433913, "pref_name": "DITHIANON", "inchikey": "PYZSVQVRHDXQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H", "smiles": "O=C1C2=C(SC(=C(S2)C#N)C#N)C(=O)c3ccccc13"}, {"compound_id": 3203306, "pref_name": "3,5-DIAMINOTOLUENE", "inchikey": "LVNDUJYMLJDECN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-5-2-6(8)4-7(9)3-5/h2-4H,8-9H2,1H3", "smiles": "Cc1cc(N)cc(N)c1"}, {"compound_id": 3245926, "pref_name": "[1,2,4]TRIAZOLO[5,1-A]ISOQUINOLINE, 2-(4-CHLOROPHENYL)-", "inchikey": "DGWUVKLBXCWNTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClN3/c17-13-7-5-12(6-8-13)15-18-16-14-4-2-1-3-11(14)9-10-20(16)19-15/h1-10H", "smiles": "Clc1ccc(cc1)c1nn2ccc3ccccc3c2n1"}, {"compound_id": 3250613, "pref_name": "PENTYL NITRITE", "inchikey": "CSDTZUBPSYWZDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3", "smiles": "CCCCCON=O"}, {"compound_id": 3448467, "pref_name": "(Z)-(3-FLUOROPHENYL)(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "BRKQYEFXVLVNMA-OOAXWGSJSA-N", "inchi": "InChI=1S/C21H16F4N2O2/c1-28-27-20(14-6-4-7-17(22)11-14)18-8-3-2-5-15(18)13-29-19-10-9-16(12-26-19)21(23,24)25/h2-12H,13H2,1H3/b27-20-", "smiles": "CO\\N=C(\\c1cccc(F)c1)/c2ccccc2COc3ccc(cn3)C(F)(F)F"}, {"compound_id": 3203572, "pref_name": "FENERITROL", "inchikey": "FNDSQXMSCAOERP-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H52O8/c1-5-37(33-21-13-9-14-22-33)41(46)50-29-45(30-51-42(47)38(6-2)34-23-15-10-16-24-34,31-52-43(48)39(7-3)35-25-17-11-18-26-35)32-53-44(49)40(8-4)36-27-19-12-20-28-36/h9-28,37-40H,5-8,29-32H2,1-4H3", "smiles": "CCC(C(=O)OCC(COC(=O)C(CC)c1ccccc1)(COC(=O)C(CC)c2ccccc2)COC(=O)C(CC)c3ccccc3)c4ccccc4"}, {"compound_id": 3252563, "pref_name": "4-IODOBENZOIC ACID", "inchikey": "GHICCUXQJBDNRN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)", "smiles": "O=C(O)C1=CC=C(I)C=C1"}, {"compound_id": 3221596, "pref_name": "4-ALLYL-2-METHOXYPHENYL PROPIONATE", "inchikey": "GZKIAPLXSBWPRY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O3/c1-4-6-10-7-8-11(12(9-10)15-3)16-13(14)5-2/h4,7-9H,1,5-6H2,2-3H3", "smiles": "O=C(OC1=CC=C(C=C1OC)CC=C)CC"}, {"compound_id": 3451612, "pref_name": "4-CHLOROMETHYL-2-[(2-PHENYL-1,3-THIAZOLO-4-METHYLIDEN)-N-ACETYL-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "YGYFEOJDEAMGFM-QGMBQPNBSA-N", "inchi": "InChI=1S/C16H13ClN4OSSe/c1-11(22)21(16-20-13(7-17)10-24-16)18-8-14-9-23-15(19-14)12-5-3-2-4-6-12/h2-6,8-10H,7H2,1H3/b18-8+", "smiles": "CC(=O)N(\\N=C\\c1csc(n1)c2ccccc2)C3=NC(=C[Se]3)CCl"}, {"compound_id": 3231199, "pref_name": "N-METHYLDIOLEYLAMINE", "inchikey": "KZWFMOHCIQNTCU-AUYXYSRISA-N", "inchi": "InChI=1/C37H73N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-37H2,1-3H3", "smiles": "C(=CCCCCCCCCN(C)CCCCCCCCC=CCCCCCCCC)CCCCCCCC"}, {"compound_id": 3249087, "pref_name": "1,2,3,4-TETRAHYDRO-1-METHYL-4-OCTYLNAPHTHALENE", "inchikey": "FKIZLIIRNPNBRY-UHFFFAOYSA-N", "inchi": "InChI=1/C19H30/c1-3-4-5-6-7-8-11-17-15-14-16(2)18-12-9-10-13-19(17)18/h9-10,12-13,16-17H,3-8,11,14-15H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C(C)CCC2CCCCCCCC"}, {"compound_id": 3194245, "pref_name": "ETHYL 3-(DIMETHYLAMINO)-2-BUTENOATE", "inchikey": "CTKXXMXGFDQHTI-UHFFFAOYSA-N", "inchi": 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"CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(c2)C(O)c3ccc(F)cc3)c(C)c1"}, {"compound_id": 3430265, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-(4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL)UREA", "inchikey": "KDFQAERRZQLBCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F4N6O/c21-15-6-5-12(9-14(15)20(22,23)24)28-19(31)27-11-3-1-10(2-4-11)13-7-8-26-18-16(13)17(25)29-30-18/h1-9H,(H2,27,28,31)(H3,25,26,29,30)", "smiles": "Nc1n[nH]c2nccc(c3ccc(NC(=O)Nc4ccc(F)c(c4)C(F)(F)F)cc3)c12"}, {"compound_id": 3206415, "pref_name": "1-BROMOEICOSANE", "inchikey": "CZASMUMJSKOHFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCBr"}, {"compound_id": 3455978, "pref_name": "4-CHLORO-3-METHYLPHENYL PHENYLCARBAMATE", "inchikey": "MVKNCYIMYQTRHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO2/c1-10-9-12(7-8-13(10)15)18-14(17)16-11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)", "smiles": "Cc1cc(OC(=O)Nc2ccccc2)ccc1Cl"}, {"compound_id": 3207750, "pref_name": "4'-ACETAMIDO-2-[(5-CARBAMOYL-2-CHLOROPHENYL)AZO]ACETOACETANILIDE", "inchikey": "OCLOXVCMJUKGJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18ClN5O4/c1-11(26)23-13-3-5-14(6-4-13)24-18(28)9-15(27)10-22-25-17-8-12(19(21)29)2-7-16(17)20/h2-8H,9-10H2,1H3,(H2,21,29)(H,23,26)(H,24,28)", "smiles": "O=C(N)C1=CC=C(Cl)C(N=NCC(=O)CC(=O)NC2=CC=C(C=C2)NC(=O)C)=C1"}, {"compound_id": 2324707, "pref_name": "AZD4205", "inchikey": "CVCVOSPZEVINRM-MRXNPFEDSA-N", "inchi": "InChI=1S/C25H31N9O2/c1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4/h5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30)/t16-/m1/s1", "smiles": "COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1"}, {"compound_id": 3447745, "pref_name": "N-[4-(2-METHYLPHENYL)]-4-CHLOROPHTHALIMIDE]-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "KIRWBLKESBVFAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15ClN2O4S/c1-11-8-13(24-20(30)16-6-4-14(26)10-19(16)27)3-7-18(11)25-21(28)15-5-2-12(23)9-17(15)22(25)29/h2-10,26-27H,1H3,(H,24,30)", "smiles": "Cc1cc(NC(=S)c2ccc(O)cc2O)ccc1N3C(=O)c4ccc(Cl)cc4C3=O"}, {"compound_id": 3451489, "pref_name": "(E)-2-(4-BROMOPHENYL)-7-(3,4-DIMETHOXYBENZYLIDENE)-3-(3,4-DIMETHOXYPHENYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOLES", "inchikey": "WRBPZFZEFBALQH-CAPFRKAQSA-N", "inchi": "InChI=1S/C30H31BrN2O4/c1-34-25-14-8-19(17-27(25)36-3)16-20-6-5-7-24-29(20)32-33(23-12-10-22(31)11-13-23)30(24)21-9-15-26(35-2)28(18-21)37-4/h8-18,24,30H,5-7H2,1-4H3/b20-16+", "smiles": "COc1ccc(\\C=C\\2/CCCC3C(N(N=C23)c4ccc(Br)cc4)c5ccc(OC)c(OC)c5)cc1OC"}, {"compound_id": 3235178, "pref_name": "2,3,3',5',6-PENTACHLOROBIPHENYL", "inchikey": "YDGFMDPEJCJZEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-7-3-6(4-8(14)5-7)11-9(15)1-2-10(16)12(11)17/h1-5H", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C(Cl)=CC=C1Cl"}, {"compound_id": 3240839, "pref_name": "(Z)-OCT-2-ENAL", "inchikey": "LVBXEMGDVWVTGY-SREVYHEPSA-N", "inchi": "InChI=1/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3", "smiles": "CCCCCC=C/C=O"}, {"compound_id": 3215957, "pref_name": "(20-ETHYL-7,8-DIHYDROXY-1,6,14,16-TETRAMETHOXYACONITAN-4-YL)METHYL 2-AMINOBENZOATE (ANTHRANOYLLYCOCTONINE)", "inchikey": "NNDHDYDFEDRMGH-CAEIVAEBSA-N", "inchi": "InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31+,32-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N"}, {"compound_id": 3200609, "pref_name": "BUTANE-1,2,3-TRIYL TRINITRATE", "inchikey": "GIFRMMSPDQZIHL-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7N3O9/c1-3(15-6(10)11)4(16-7(12)13)2-14-5(8)9/h3-4H,2H2,1H3", "smiles": "O=[N+]([O-])OCC(O[N+](=O)[O-])C(O[N+](=O)[O-])C"}, {"compound_id": 3192957, "pref_name": "3-METHOXYPHENYLGLYCOLIC ACID", "inchikey": "YTRUJRPALUALSN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O4/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)", "smiles": "O=C(O)C(O)C=1C=CC=C(OC)C1"}, {"compound_id": 3450276, "pref_name": "5-CHLORO-3-FLUORO-2-{4-[(R)-1-(5-ACETAMIDTHIO-1,3,4-OXADIAZOL-2-YL)ETHOXY]PHENOXY}PYRIDINE", "inchikey": "XNDHVNYVDOVIDW-SECBINFHSA-N", "inchi": "InChI=1S/C17H14ClFN4O4S/c1-9(15-22-23-17(27-15)28-8-14(20)24)25-11-2-4-12(5-3-11)26-16-13(19)6-10(18)7-21-16/h2-7,9H,8H2,1H3,(H2,20,24)/t9-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)c3oc(SCC(=O)N)nn3"}, {"compound_id": 2322045, "pref_name": "FOSFOCREATINE", "inchikey": "DRBBFCLWYRJSJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)", "smiles": "CN(CC(=O)O)C(=N)NP(=O)(O)O"}, {"compound_id": 3260841, "pref_name": "20-HYDROXY-(5Z,8Z,11Z,14Z)-EICOSATETRAENOIC ACID", "inchikey": "NNDIXBJHNLFJJP-DTLRTWKJSA-N", "inchi": "InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-", "smiles": "C(CCC=CCC=CCC=CCC=CCCCC(=O)O)CCO"}, {"compound_id": 3123065, "pref_name": "AB-8939", "inchikey": "ZBAFYGYLXHEICJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N4O3/c1-3-28-14-16-5-4-15(2)19(12-16)25-21-24-13-20(29-21)17-6-8-18(9-7-17)26-11-10-23-22(26)27/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,23,27)(H,24,25)", "smiles": "CCOCc1ccc(C)c(Nc2ncc(-c3ccc(N4CCNC4=O)cc3)o2)c1"}, {"compound_id": 3222076, "pref_name": "N,N'-BIS(METHOXYMETHYL)THIOUREA", "inchikey": "HMIFTYSOZMSIFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2O2S/c1-8-3-6-5(10)7-4-9-2/h3-4H2,1-2H3,(H2,6,7,10)", "smiles": "COCNC(=S)NCOC"}, {"compound_id": 3440216, "pref_name": "1-METHYL-5-PHENOXY-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE O-(2-CHLOROTHIAZOL-5-YL)METHYL OXIME", "inchikey": "MNQWUJCYZOBSQT-GZIVZEMBSA-N", "inchi": "InChI=1S/C16H12ClF3N4O2S/c1-24-14(26-10-5-3-2-4-6-10)12(13(23-24)16(18,19)20)8-22-25-9-11-7-21-15(17)27-11/h2-8H,9H2,1H3/b22-8+", "smiles": "Cn1nc(c(\\C=N\\OCc2cnc(Cl)s2)c1Oc3ccccc3)C(F)(F)F"}, {"compound_id": 3249055, "pref_name": "METHYL 4-(BROMOMETHYL)BENZOATE", "inchikey": "NLWBJPPMPLPZIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3", "smiles": "COC(=O)c1ccc(CBr)cc1"}, {"compound_id": 3241815, "pref_name": "2,3-DIHYDRO-2-(2-HYDROXY-1,1-DIMETHYLETHYL)-1H-(1,2,4)TRIAZOLO(1,2- A)PYRIDAZINE-5,8-DIONE", "inchikey": "WNALBJFDAXZPPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O3/c1-10(2,5-14)11-6-12-8(15)3-4-9(16)13(12)7-11/h3-4,14H,5-7H2,1-2H3", "smiles": "CC(C)(CO)N1CN2N(C1)C(=O)C=CC2=O"}, {"compound_id": 3207701, "pref_name": "DIAZIDODIMETHYLSILANE", "inchikey": "QYNWVPNBQDQHJF-UHFFFAOYSA-N", "inchi": "InChI=1/C2H6N6Si/c1-9(2,7-5-3)8-6-4/h1-2H3", "smiles": "[N-]=[N+]=N[Si](N=[N+]=[N-])(C)C"}, {"compound_id": 3215979, "pref_name": "PYRIDINE-4-CARBONYL CHLORIDE", "inchikey": "RVQZKNOMKUSGCI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4ClNO/c7-6(9)5-1-3-8-4-2-5/h1-4H", "smiles": "O=C(Cl)C=1C=CN=CC1"}, {"compound_id": 3256970, "pref_name": "SULCLAMIDE", "inchikey": "WRLKLPDTRUYBBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O3S/c8-5-2-1-4(7(9)11)3-6(5)14(10,12)13/h1-3H,(H2,9,11)(H2,10,12,13)", "smiles": "NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O"}, {"compound_id": 3199634, "pref_name": "TRIMIPRAMINE N-OXIDE", "inchikey": "UNOPAPJVNIQNJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3", "smiles": "CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)C[N+](C)(C)[O-]"}, {"compound_id": 3222516, "pref_name": "DESULFO-COA", "inchikey": "ILWZMFJBPIYQKW-IBOSZNHHSA-N", "inchi": "InChI=1S/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1", "smiles": "CCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O"}, {"compound_id": 3203779, "pref_name": "ALUMINIUM NITRATE", "inchikey": "JLDSOYXADOWAKB-UHFFFAOYSA-N", "inchi": "InChI=1/Al.3NO3/c;3*2-1(3)4/q+3;3*-1", "smiles": "[Al+3].[O-][N+](=O)[O-].[O-][N+](=O)[O-].[O-][N+](=O)[O-]"}, {"compound_id": 3457701, "pref_name": "3-BENZYL-6,8-DIIODO-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "SPBLTJHAFCMJHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12I2N2O/c1-10-19-15-13(7-12(17)8-14(15)18)16(21)20(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3", "smiles": "CC1=Nc2c(I)cc(I)cc2C(=O)N1Cc3ccccc3"}, {"compound_id": 3261903, "pref_name": "1,1'-(OXYDIETHYLIDENE)BISBENZENE", "inchikey": "WXAVSTZWKNIWCN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18O/c1-13(15-9-5-3-6-10-15)17-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3", "smiles": "O(C(C=1C=CC=CC1)C)C(C=2C=CC=CC2)C"}, {"compound_id": 3225691, "pref_name": "5-((1,3-DIOXO-3-(4-((1-OXOHEXADECYL)AMINO)PHENYL)PROPYL)AMINO)ISOPHTHALIC ACID", "inchikey": "AZOTVGZNUKURSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H44N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30(37)34-27-18-16-24(17-19-27)29(36)23-31(38)35-28-21-25(32(39)40)20-26(22-28)33(41)42/h16-22H,2-15,23H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)", "smiles": "CCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)C(=O)CC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O"}, {"compound_id": 3215460, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(6-HYDROXY-4-OXO-2-PHENYLCHROMEN-3-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "XXGVDEMWFANIBW-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O10/c22-10-6-7-12-11(8-10)13(23)18(17(29-12)9-4-2-1-3-5-9)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1ccc(cc1)c1c(c(=O)c2cc(ccc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3215336, "pref_name": "2,4-DIMETHYLGLUTARIC ACID", "inchikey": "VIWYMIDWAOZEAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O4/c1-4(6(8)9)3-5(2)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)", "smiles": "O=C(O)C(C)CC(C(=O)O)C"}, {"compound_id": 3238592, "pref_name": "PHENYLHYDROQUINONEDIACETATE", "inchikey": "DZVDHXPXHBVBNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-11(17)19-14-8-9-16(20-12(2)18)15(10-14)13-6-4-3-5-7-13/h3-10H,1-2H3", "smiles": "CC(=O)OC1=CC(=C(OC(C)=O)C=C1)C1=CC=CC=C1"}, {"compound_id": 3438635, "pref_name": "3-(4-HYDROXY-3-METHOXYBENZYLIDENEAMINO)PHENYLIMINO)-1-BENZYLINDOLIN-2-ONE", "inchikey": "HURBSMRHVMZICN-JDOSIACASA-N", "inchi": "InChI=1S/C29H23N3O3/c1-35-27-17-21(11-16-26(27)33)18-30-22-12-14-23(15-13-22)31-28-24-9-5-6-10-25(24)32(29(28)34)19-20-7-3-2-4-8-20/h2-18,33H,19H2,1H3/b30-18+,31-28-", "smiles": "COc1cc(\\C=N\\c2ccc(cc2)\\N=C\\3/C(=O)N(Cc4ccccc4)c5ccccc35)ccc1O"}, {"compound_id": 3236647, "pref_name": "N-AMIDINODECAN-1-AMIDE", "inchikey": "LIEUIAOUJMFOJB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H23N3O/c1-2-3-4-5-6-7-8-9-10(15)14-11(12)13/h2-9H2,1H3,(H4,12,13,14,15)", "smiles": "O=C(NC(=N)N)CCCCCCCCC"}, {"compound_id": 3220708, "pref_name": "R1 DEYMETHYL-METOBROMURON", "inchikey": "NPLWLNIXIWUSKD-UHFFFAOYSA-N", "smiles": "CONC(=O)NC1=CC=C(C=C1)Br"}, {"compound_id": 3444693, "pref_name": "4-(FURAN-2-YLMETHYLENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE", "inchikey": "ORVCQTSBQQLBLZ-GZTJUZNOSA-N", "inchi": "InChI=1S/C16H15N3O2/c1-12-15(17-11-14-9-6-10-21-14)16(20)19(18(12)2)13-7-4-3-5-8-13/h3-11H,1-2H3/b17-11+", "smiles": "CN1N(C(=O)C(=C1C)\\N=C\\c2occc2)c3ccccc3"}, {"compound_id": 3209924, "pref_name": "PHENYL P-CYANOPHENYLCARBAMATE", "inchikey": "BXXVRXJSDVTMJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O2/c15-10-11-6-8-12(9-7-11)16-14(17)18-13-4-2-1-3-5-13/h1-9H,(H,16,17)", "smiles": "O=C(Nc1ccc(cc1)C#N)Oc1ccccc1"}, {"compound_id": 3436499, "pref_name": "N'-(2-ETHOXY-3-((PIPERAZIN-1-YL)METHYL)BENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "XSQKYGWOVQKCDP-UCQKPKSFSA-N", "inchi": "InChI=1S/C20H25N5O2/c1-2-27-19-17(14-23-24-20(26)16-6-8-21-9-7-16)4-3-5-18(19)15-25-12-10-22-11-13-25/h3-9,14,22H,2,10-13,15H2,1H3,(H,24,26)/b23-14-", "smiles": "CCOc1c(CN2CCNCC2)cccc1\\C=N/NC(=O)c3ccncc3"}, {"compound_id": 3251058, "pref_name": "2-HYDRAZINO-4-(4-AMINOPHENYL) THIAZOLE", "inchikey": "AKZHPJMVGQRYGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4S/c10-7-3-1-6(2-4-7)8-5-14-9(12-8)13-11/h1-5H,10-11H2,(H,12,13)", "smiles": "NNC1=NC(=CS1)C1=CC=C(N)C=C1"}, {"compound_id": 3210319, "pref_name": "IODOSULFURON-METHYL-SODIUM", "inchikey": "JUJFQMPKBJPSFZ-UHFFFAOYSA-M", "inchi": "COMPOUND SUMMARY Iodosulfuron-methyl-sodium PubChem CID\t16760189 Structure\t Iodosulfuron-methyl-sodium_small.png Iodosulfuron-methyl-sodium_3D_Structure.png Find Similar Structures Chemical Safety\t Environmental Hazard  Laboratory Chemical Safety Summary (LCSS) Datasheet Molecular Formula\tC14H13IN5NaO6S Synonyms\t Iodosulfuron-methyl-sodium  144550-36-7  Iodosulfuron-methyl Sodium  UNII-V040QSW5XF  Methyl 4-iodo-2-[3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)ureidosulfonyl]benzoate sodium salt  More... Molecular Weight\t 529.24  Parent Compound\t CID 11027582 (methyl 4-iodo-2-(N-(4-methoxy-6-methyl-1,3,5-triazin-2-ylcarbamoyl)sulfamoyl)benzoate)  Component Compounds\t CID 5360545 (Sodium)  CID 11027582 (methyl 4-iodo-2-(N-(4-methoxy-6-methyl-1,3,5-triazin-2-ylcarbamoyl)sulfamoyl)benzoate)  Dates\t Modify 2021-11-20  Create 2007-11-09  1Structures\tHelpNew Window 1.12D Structure\tHelpNew Window Find Similar Structures Get Image Download Chemical Structure Depiction Iodosulfuron-methyl-sodium.png Full screen Zoom in Zoom out PubChem 1.23D Conformer\tHelpNew Window 3D Conformer of Parent Find Similar 3D Structures Get Image Download Interactive Chemical Structure Model of Parent CID 11027582 Ball and Stick Sticks Wire-Frame Space-Filling Show Hydrogens Animate Full screen Zoom in Zoom out PubChem 2Names and Identifiers\tHelpNew Window 2.1Computed Descriptors\tHelpNew Window 2.1.1IUPAC Name\tHelpNew Window sodium;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide  Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07) PubChem 2.1.2InChI\tHelpNew Window InChI=1S/C14H14IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);/q;+1/p-1", "smiles": "CC1=NC(=NC(=N1)OC)NC(=O)[N-]S(=O)(=O)C2=C(C=CC(=C2)I)C(=O)OC.[Na+]"}, {"compound_id": 3430504, "pref_name": "(-)-USNIC ACID", "inchikey": "WEYVVCKOOFYHRW-GOSISDBHSA-N", "inchi": "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1", "smiles": "CC(=O)C1=C(O)C=C2Oc3c(C(=O)C)c(O)c(C)c(O)c3[C@]2(C)C1=O"}, {"compound_id": 3193475, "pref_name": "4-HYDROXYBENZOIC ACID", "inchikey": "FJKROLUGYXJWQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)", "smiles": "OC(=O)c1ccc(O)cc1"}, {"compound_id": 3441894, "pref_name": "5-(2,4-DIMETHOXYBENZOYL)-6-HYDROXY-1-ISOPROPYL-2,3-DIHYDROPYRIDIN-4(1H)-ONE", "inchikey": "KDWDIRPIFHXADJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO5/c1-10(2)18-8-7-13(19)15(17(18)21)16(20)12-6-5-11(22-3)9-14(12)23-4/h5-6,9-10,21H,7-8H2,1-4H3", "smiles": "COc1ccc(C(=O)C2=C(O)N(CCC2=O)C(C)C)c(OC)c1"}, {"compound_id": 3236080, "pref_name": "1-BROMO-1-CHLOROETHANE", "inchikey": "QMSVNDSDEZTYAS-UHFFFAOYSA-N", "inchi": "InChI=1/C2H4BrCl/c1-2(3)4/h2H,1H3", "smiles": "ClC(Br)C"}, {"compound_id": 3436148, "pref_name": "N-(6-(2,4-DIOXOTHIAZOLIDIN-3-YL)HEXYL)BENZENESULFONAMIDE", "inchikey": "RSPWSSQOYCAOKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O4S2/c18-14-12-22-15(19)17(14)11-7-2-1-6-10-16-23(20,21)13-8-4-3-5-9-13/h3-5,8-9,16H,1-2,6-7,10-12H2", "smiles": "O=C1CSC(=O)N1CCCCCCNS(=O)(=O)c2ccccc2"}, {"compound_id": 3246367, "pref_name": "N,N'-(ETHYLENEBIS(OXYMETHYLENE))BIS(ACRYLAMIDE)", "inchikey": "CFVMMKSYOQAGHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O4/c1-3-9(13)11-7-15-5-6-16-8-12-10(14)4-2/h3-4H,1-2,5-8H2,(H,11,13)(H,12,14)", "smiles": "C=CC(=O)NCOCCOCNC(=O)C=C"}, {"compound_id": 2324441, "pref_name": "METIPRANOLOL", "inchikey": "BQIPXWYNLPYNHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3", "smiles": "CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C"}, {"compound_id": 3206395, "pref_name": "3-[[3-(TRIDECYLOXY)PROPYL]AMINO]PROPIONONITRILE", "inchikey": "NYRMZTSOGRXXIL-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-18-22-19-14-17-21-16-13-15-20/h21H,2-14,16-19H2,1H3", "smiles": "N#CCCNCCCOCCCCCCCCCCCCC"}, {"compound_id": 3442527, "pref_name": "1-METHYL-1-[3-PHENYL-3-(4-TRIFLUOROMETHYL-PHENOXY)-PROPYL]-3-(3,4,5-TRIMETHOXY-PHENYL)-THIOUREA", "inchikey": "SWFBRWVVEYYQEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29F3N2O4S/c1-32(26(37)31-20-16-23(33-2)25(35-4)24(17-20)34-3)15-14-22(18-8-6-5-7-9-18)36-21-12-10-19(11-13-21)27(28,29)30/h5-13,16-17,22H,14-15H2,1-4H3,(H,31,37)", "smiles": "COc1cc(NC(=S)N(C)CCC(Oc2ccc(cc2)C(F)(F)F)c3ccccc3)cc(OC)c1OC"}, {"compound_id": 3428954, "pref_name": "2,5-BIS-AZIRIDIN-1-YL-3,6-BIS-[(2-HYDROXY-ETHYL)-METHYL-AMINO]-[1,4]BENZOQUINONE ", "inchikey": "ZWJVEPYNBXQEFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N4O4/c1-17(7-9-21)11-13(19-3-4-19)16(24)12(18(2)8-10-22)14(15(11)23)20-5-6-20/h21-22H,3-10H2,1-2H3", "smiles": "CN(CCO)C1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)N(C)CCO"}, {"compound_id": 3241947, "pref_name": "METAZACHLOR BH479-12", "inchikey": "DFJUHFNLKWOTIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O5/c1-9-4-2-5-10(13(19)20)11(9)17(12(18)14(21)22)8-16-7-3-6-15-16/h2-7H,8H2,1H3,(H,19,20)(H,21,22)", "smiles": "Cc1cccc(C(O)=O)c1N(Cn1cccn1)C(=O)C(O)=O"}, {"compound_id": 2124452, "pref_name": "LETROZOLE", "inchikey": "HPJKCIUCZWXJDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H", "smiles": "N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1"}, {"compound_id": 3460852, "pref_name": "(Z)-3-BROMO-4-(3-(4-NITROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)BUT-3-EN-2-ONE", "inchikey": "KLTBDQSKQGDYLL-WQRHYEAKSA-N", "inchi": "InChI=1S/C19H14BrN3O3/c1-13(24)18(20)11-15-12-22(16-5-3-2-4-6-16)21-19(15)14-7-9-17(10-8-14)23(25)26/h2-12H,1H3/b18-11-", "smiles": "CC(=O)\\C(=C\\c1cn(nc1c2ccc(cc2)[N+](=O)[O-])c3ccccc3)\\Br"}, {"compound_id": 3448570, "pref_name": "RAC-N-(5-BROMO-2-THIAZOLYL)-2-ACETYLAMINO-2-ETHOXYCARBONYL-3-(2-FURYL)-PROPANAMIDE", "inchikey": "XJKUUOPWRWMAKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16BrN3O5S/c1-3-23-13(22)15(19-9(2)20,7-10-5-4-6-24-10)12(21)18-14-17-8-11(16)25-14/h4-6,8H,3,7H2,1-2H3,(H,19,20)(H,17,18,21)", "smiles": "CCOC(=O)C(Cc1occc1)(NC(=O)C)C(=O)Nc2ncc(Br)s2"}, {"compound_id": 3237099, "pref_name": "BENZOYL CHLORIDE, 2-CHLORO-5-NITRO-", "inchikey": "OGLKKYALUKXVPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NO3/c8-6-2-1-4(10(12)13)3-5(6)7(9)11/h1-3H", "smiles": "[O-][N+](=O)c1cc(C(=O)Cl)c(Cl)cc1"}, {"compound_id": 3459017, "pref_name": "1-(1,3-DIPHENYL-1H-PYRAZOL-4-YL)-1H-NAPHTHO[1,2-E][1,3]OXAZIN-3-AMINE", "inchikey": "DECFBYQKXSETIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20N4O/c28-27-29-26(24-21-14-8-7-9-18(21)15-16-23(24)32-27)22-17-31(20-12-5-2-6-13-20)30-25(22)19-10-3-1-4-11-19/h1-17,26H,(H2,28,29)", "smiles": "NC1=NC(c2cn(nc2c3ccccc3)c4ccccc4)c5c(O1)ccc6ccccc56"}, {"compound_id": 3225258, "pref_name": "METOLACHLOR OA", "inchikey": "LNOOSYCKMKZOJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)", "smiles": "CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O"}, {"compound_id": 3199109, "pref_name": "CYCLOPENTANE, METHYLENE-", "inchikey": "NFJPEKRRHIYYES-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10/c1-6-4-2-3-5-6/h1-5H2", "smiles": "C=C1CCCC1"}, {"compound_id": 3203493, "pref_name": "DIHYDROGEN [29H,31H-PHTHALOCYANINEDISULPHONATO(4-)-N29,N30,N31,N32]CUPRATE(2-), COMPOUND WITH 2,2,2-NITRILOTRIETHANOL (1:2)", "inchikey": "BGFHPDIAIZBXBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H22N8O6S2/c41-47(42,43)15-12-13-20-22(14-15)31-37-27-18-8-3-4-9-19(18)28(34-27)39-32-24-21(10-5-11-23(24)48(44,45)46)30(40-32)36-26-17-7-2-1-6-16(17)25(33-26)35-29(20)38-31/h1-14,33-35,37-38H,(H,36,39,40)(H,41,42,43)(H,44,45,46)", "smiles": "[Cu++].OCCN(CCO)CCO.OCCN(CCO)CCO.[O-][S](=O)(=O)c1ccc2c3[n-]c4nc(nc5nc(nc6[n-]c(nc(n3)c2c1)c7ccccc67)c8c5cccc8[S]([O-])(=O)=O)c9ccccc49.[H+].[H+]"}, {"compound_id": 3195517, "pref_name": "4-AMINO-6-(TRICHLOROVINYL)BENZENE-1,3-DISULPHONYL DICHLORIDE", "inchikey": "YQBCCKGOIWMSDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl5NO4S2/c9-7(8(10)11)3-1-4(14)6(20(13,17)18)2-5(3)19(12,15)16/h1-2H,14H2", "smiles": "Nc1c(cc(c(c1)C(=C(Cl)Cl)Cl)S(=O)(=O)Cl)S(=O)(=O)Cl"}, {"compound_id": 3250119, "pref_name": "UNDECANE, 2,2-DIMETHOXY-", "inchikey": "YNICHAOCDICNOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O2/c1-5-6-7-8-9-10-11-12-13(2,14-3)15-4/h5-12H2,1-4H3", "smiles": "CCCCCCCCCC(C)(OC)OC"}, {"compound_id": 3201739, "pref_name": "ISOPHTHALALDEHYDE", "inchikey": "IZALUMVGBVKPJD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H", "smiles": "O=CC1=CC=CC(C=O)=C1"}, {"compound_id": 3211642, "pref_name": "[4-[3-[(2-ETHYLHEXYL)OXY]-2-HYDROXYPROPOXY]-2-HYDROXYPHENYL] PHENYL KETONE", "inchikey": "YBLOFDISPDJCKP-UHFFFAOYSA-N", "inchi": "InChI=1/C24H32O5/c1-3-5-9-18(4-2)15-28-16-20(25)17-29-21-12-13-22(23(26)14-21)24(27)19-10-7-6-8-11-19/h6-8,10-14,18,20,25-26H,3-5,9,15-17H2,1-2H3", "smiles": "O=C(C=1C=CC=CC1)C2=CC=C(OCC(O)COCC(CC)CCCC)C=C2O"}, {"compound_id": 3230257, "pref_name": "ICOSYLOXIRANE", "inchikey": "MDJCCLDIFSDFTH-UHFFFAOYSA-N", "inchi": "InChI=1/C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23-22/h22H,2-21H2,1H3", "smiles": "O1CC1CCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3200639, "pref_name": "1,1-DIMETHOXYETHANE", "inchikey": "SPEUIVXLLWOEMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3", "smiles": "COC(C)OC"}, {"compound_id": 3446876, "pref_name": "3-ETHYLTHIO-4 PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "DSEWIOQBUOTLEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3S/c1-2-14-10-12-11-8-13(10)9-6-4-3-5-7-9/h3-8H,2H2,1H3", "smiles": "CCSc1nncn1c2ccccc2"}, {"compound_id": 3203666, "pref_name": "\u00df,5-DIMETHYLFURAN-2-PROPIONALDEHYDE", "inchikey": "DFSVNSCDOZSUCT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3", "smiles": "O=CCC(C=1OC(=CC1)C)C"}, {"compound_id": 3441787, "pref_name": "S-5-(1,3-DIOXOISOINDOLIN-2-YL)PENTYL O,O-DIETHYL PHOSPHOROTHIOATE", "inchikey": "LDBYELVZNVROCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24NO5PS/c1-3-22-24(21,23-4-2)25-13-9-5-8-12-18-16(19)14-10-6-7-11-15(14)17(18)20/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3", "smiles": "CCOP(=O)(OCC)SCCCCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3197607, "pref_name": "2-(ETHYLTHIO)PROPANOL", "inchikey": "JAGOMSUTLHWFHA-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12OS/c1-3-7-5(2)4-6/h5-6H,3-4H2,1-2H3", "smiles": "OCC(SCC)C"}, {"compound_id": 3447606, "pref_name": "4-HEXYL-5,5-DIMETHYL-FURAN-2(5H)-ONE", "inchikey": "AFNLCIRNNKTJRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-4-5-6-7-8-10-9-11(13)14-12(10,2)3/h9H,4-8H2,1-3H3", "smiles": "CCCCCCC1=CC(=O)OC1(C)C"}, {"compound_id": 3200485, "pref_name": "1-ISOCYANATO-4-[(4-ISOCYANATOCYCLOHEXYL)METHYL]-2-METHYLCYCLOHEXANE", "inchikey": "GJODKDBGLQHWKX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24N2O2/c1-12-8-14(4-7-16(12)18-11-20)9-13-2-5-15(6-3-13)17-10-19/h12-16H,2-9H2,1H3", "smiles": "O=C=NC1CCC(CC1)CC2CCC(N=C=O)C(C)C2"}, {"compound_id": 3201667, "pref_name": "4:2 FLUOROTELOMER UNSATURATED ALDEHYDE", "inchikey": "HFHWKEZNQKNBEL-IWQZZHSRSA-N", "inchi": "InChI=1S/C6H2F8O/c7-3(1-2-15)4(8,9)5(10,11)6(12,13)14/h1-2H/b3-1-", "smiles": "FC(F)(F)C(F)(F)C(F)(F)/C(F)=C/C=O"}, {"compound_id": 3252528, "pref_name": "2-(1-AZIRIDINYL)ETHYL METHACRYLATE", "inchikey": "XEZCCHVCBAZAQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO2/c1-7(2)8(10)11-6-5-9-3-4-9/h1,3-6H2,2H3", "smiles": "CC(=C)C(=O)OCCN1CC1"}, {"compound_id": 3232186, "pref_name": "(~2~H_4_)BENZENE-1,2-DICARBOXYLIC ACID", "inchikey": "STSHDHIVIISPMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2O7S/c1-18(2)25(17-26,20-8-10-22(21(28)16-20)34-35(29,30)31)12-6-13-27(3)14-11-19-7-9-23(32-4)24(15-19)33-5/h7-10,15-16,18,28H,6,11-14H2,1-5H3,(H,29,30,31)", "smiles": "COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OS(O)(=O)=O)c(O)c2)cc1OC"}, {"compound_id": 3443708, "pref_name": "4-METHYL-8-(MORPHOLINOSULFONYL)-2-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)-1H-CYCLOPENTA[C]QUINOLINE-1,3(2H)-DIONE", "inchikey": "CVCMZLBPZCGNEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N4O5S/c1-12-19-20(23(29)21(22(19)28)18-13(2)25-26(4)14(18)3)16-11-15(5-6-17(16)24-12)33(30,31)27-7-9-32-10-8-27/h5-6,11,21H,7-10H2,1-4H3", "smiles": "Cc1nc2ccc(cc2c3C(=O)C(C(=O)c13)c4c(C)nn(C)c4C)S(=O)(=O)N5CCOCC5"}, {"compound_id": 3437532, "pref_name": "2-[4-(3-IMIDAZOL-1-YL-PROPOXY)-3-METHOXYBENZYLIDENE]-INDAN-1-ONE", "inchikey": "DXTAJSPPLDLLFY-CPNJWEJPSA-N", "inchi": "InChI=1S/C23H22N2O3/c1-27-22-14-17(13-19-15-18-5-2-3-6-20(18)23(19)26)7-8-21(22)28-12-4-10-25-11-9-24-16-25/h2-3,5-9,11,13-14,16H,4,10,12,15H2,1H3/b19-13+", "smiles": "COc1cc(\\C=C\\2/Cc3ccccc3C2=O)ccc1OCCCn4ccnc4"}, {"compound_id": 3438028, "pref_name": "2-(3-NITROBENZYLTHIO)-6-OXO-4-O-TOLYL-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "DOPKMHYAZPTSSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4O3S/c1-12-5-2-3-8-15(12)17-16(10-20)18(24)22-19(21-17)27-11-13-6-4-7-14(9-13)23(25)26/h2-9H,11H2,1H3,(H,21,22,24)", "smiles": "Cc1ccccc1C2=C(C#N)C(=O)NC(=N2)SCc3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 2323711, "pref_name": "LEVOBUPIVACAINE HYDROCHLORIDE", "inchikey": "SIEYLFHKZGLBNX-NTISSMGPSA-N", "inchi": "InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H/t16-;/m0./s1", "smiles": "CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl"}, {"compound_id": 3222900, "pref_name": "PENTASODIUM 5-[[4-[[3-[[[[4-[(3-CARBOXYLATO-4-OXIDOPHENYL)AZO]PHENYL]AMINO]CARBONYL]AMINO]BENZOYL]AMINO]-5-METHOXY-2-TOLYL]AZO]-2-OXIDO-3-SULPHONATOBENZOATE", "inchikey": "BCGNVFSZGGPZGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H29N7O12S/c1-18-12-28(30(55-2)17-27(18)43-42-24-15-26(35(49)50)32(45)31(16-24)56(52,53)54)39-33(46)19-4-3-5-22(13-19)38-36(51)37-20-6-8-21(9-7-20)40-41-23-10-11-29(44)25(14-23)34(47)48/h3-17,44-45H,1-2H3,(H,39,46)(H,47,48)(H,49,50)(H2,37,38,51)(H,52,53,54)", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2cc(C([O-])=O)c([O-])c(c2)[S]([O-])(=O)=O)c(C)cc1NC(=O)c3cccc(NC(=O)Nc4ccc(cc4)N=Nc5ccc([O-])c(c5)C([O-])=O)c3"}, {"compound_id": 3443244, "pref_name": "3-(6-AMINO-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-9-YL)PROPAN-1-OL", "inchikey": "CULZDGFFUKOPAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N5O4/c1-25-12-7-11(8-13(26-2)16(12)27-3)9-14-22-15-17(19)20-10-21-18(15)23(14)5-4-6-24/h7-8,10,24H,4-6,9H2,1-3H3,(H2,19,20,21)", "smiles": "COc1cc(Cc2nc3c(N)ncnc3n2CCCO)cc(OC)c1OC"}, {"compound_id": 3448789, "pref_name": "1-CINNAMYL-3-((2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)AZEPAN-2-ONE", "inchikey": "ZGDSQMMCPNJCSP-RMKNXTFCSA-N", "inchi": "InChI=1S/C24H27NO4/c26-23(19-11-12-21-22(17-19)29-16-15-28-21)20-10-4-5-13-25(24(20)27)14-6-9-18-7-2-1-3-8-18/h1-3,6-9,11-12,17,20,23,26H,4-5,10,13-16H2/b9-6+", "smiles": "OC(C1CCCCN(C\\C=C\\c2ccccc2)C1=O)c3ccc4OCCOc4c3"}, {"compound_id": 3260981, "pref_name": "2,4,4-TRIMETHYLHEXANEDINITRILE", "inchikey": "FKWHLKWLNAXARJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-8(7-11)6-9(2,3)4-5-10/h8H,4,6H2,1-3H3", "smiles": "CC(CC(C)(C)CC#N)C#N"}, {"compound_id": 3453373, "pref_name": "HALFENPROX", "inchikey": "WIFXJBMOTMKRMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3", "smiles": "CC(C)(COCc1cccc(Oc2ccccc2)c1)c3ccc(OC(F)(F)Br)cc3"}, {"compound_id": 3437907, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-3-(2-CHLOROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "XEXCWWSNBDLVFR-QNEJGDQOSA-N", "inchi": "InChI=1S/C28H24Cl2N4O2/c1-36-22-13-11-19(12-14-22)23-18-26(33-15-4-5-16-33)34(21-8-6-7-20(29)17-21)28(35)27(23)32-31-25-10-3-2-9-24(25)30/h2-3,6-14,17-18H,4-5,15-16H2,1H3/b32-31+", "smiles": "COc1ccc(cc1)C2=C(N=Nc3ccccc3Cl)C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3193272, "pref_name": "1 , 7-PHENANTHROLINE", "inchikey": "OZKOMUDCMCEDTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H", "smiles": "c1cnc2c(c1)ccc3ncccc23"}, {"compound_id": 3260395, "pref_name": "PERFLUAMINE", "inchikey": "JAJLKEVKNDUJBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24", "smiles": "FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3233962, "pref_name": "2,4-DIMETHYLPENTAN-3-ONE", "inchikey": "HXVNBWAKAOHACI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3", "smiles": "CC(C)C(=O)C(C)C"}, {"compound_id": 3447297, "pref_name": "(2S,3R,4S,6S)-2-(4-ACETOXY-6-(3-ACETOXY-2,6,8,10,12-PENTAMETHYLOCTADECA-4,6,9-TRIEN-2-YL)-2-OXO-2H-PYRAN-3-YL)-6-(ACETOXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4-DIYL DIACETATE", "inchikey": "ONJLSOFMIOWJIQ-QEFHLRQESA-N", "inchi": "InChI=1S/C44H64O13/c1-13-14-15-16-17-26(2)20-28(4)22-29(5)21-27(3)18-19-38(54-33(9)48)44(11,12)39-24-36(52-31(7)46)40(43(50)57-39)42-41(55-34(10)49)37(53-32(8)47)23-35(56-42)25-51-30(6)45/h18-19,21-22,24,26,29,35,37-38,41-42H,13-17,20,23,25H2,1-12H3/b19-18+,27-21+,28-22-/t26?,29?,35-,37-,38?,41+,42-/m0/s1", "smiles": "CCCCCCC(C)C\\C(=C/C(C)\\C=C(/C)\\C=C\\C(OC(=O)C)C(C)(C)C1=CC(=C([C@@H]2O[C@H](COC(=O)C)C[C@H](OC(=O)C)[C@H]2OC(=O)C)C(=O)O1)OC(=O)C)\\C"}, {"compound_id": 3235618, "pref_name": "1-(2-CHLORO-1,2-DIPHENYLETHENYL)-4-(2-CHLOROETHOXY)BENZENE", "inchikey": "UWRMGGWAVBMGAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18Cl2O/c23-15-16-25-20-13-11-18(12-14-20)21(17-7-3-1-4-8-17)22(24)19-9-5-2-6-10-19/h1-14H,15-16H2", "smiles": "ClCCOc1ccc(cc1)C(=C(Cl)c1ccccc1)c1ccccc1"}, {"compound_id": 3196475, "pref_name": "SODIUM 2-(1-CARBOXYLATOETHOXY)-1-METHYL-2-OXOETHYL LAURATE", "inchikey": "AOHBGMDQHXJADT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O6.Na/c1-4-5-6-7-8-9-10-11-12-13-16(19)23-15(3)18(22)24-14(2)17(20)21;/h14-15H,4-13H2,1-3H3,(H,20,21);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O"}, {"compound_id": 3238516, "pref_name": "ETHYL (+/-)-1-[1-(4-FLUOROPHENYL)ETHYL]-1H-IMIDAZOLE-4-CARBOXYLATE", "inchikey": "PTPSMJOSZBOCNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h4-10H,3H2,1-2H3", "smiles": "CCOC(=O)c1cncn1C(C)c2ccc(F)cc2"}, {"compound_id": 3252415, "pref_name": "DISODIUM 5-(BENZOYLAMINO)-4-HYDROXY-3-[[2-(2-METHYLPHENOXY)PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "UZSOSPUHRLUDJW-UHFFFAOYSA-L", "inchi": "InChI=1/C30H23N3O9S2.2Na/c1-18-9-5-7-13-24(18)42-25-14-8-6-12-22(25)32-33-28-26(44(39,40)41)16-20-15-21(43(36,37)38)17-23(27(20)29(28)34)31-30(35)19-10-3-2-4-11-19;;/h2-17,34H,1H3,(H,31,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC=CC3OC=4C=CC=CC4C)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=5C=CC=CC5"}, {"compound_id": 3207795, "pref_name": "DIETHYL 3-OXOADIPATE", "inchikey": "ONRIYMIXCUUSNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O5/c1-3-14-9(12)6-5-8(11)7-10(13)15-4-2/h3-7H2,1-2H3", "smiles": "CCOC(=O)CCC(=O)CC(=O)OCC"}, {"compound_id": 3197930, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 3 EO", "inchikey": "GHQRRDXZBAUMEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-30-19-21-32-22-20-31-18-16-26(29)33-24-25(28)23-27/h25,27-28H,2-24H2,1H3", "smiles": "O=C(CCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3435278, "pref_name": "3-(PHENYLDISULFANYL)-5-P-TOLYL-1H-1,2,4-TRIAZOLE", "inchikey": "LUVVAQZPLZQMHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3S2/c1-11-7-9-12(10-8-11)14-16-15(18-17-14)20-19-13-5-3-2-4-6-13/h2-10H,1H3,(H,16,17,18)", "smiles": "Cc1ccc(cc1)c2nc(SSc3ccccc3)n[nH]2"}, {"compound_id": 3247189, "pref_name": "32-(PERFLUORO-7-METHYLOCTYL)-2,5,8,11,14,17,20,23,26,29-DECAOXADOTRIACONTAN-31-OL", "inchikey": "XTGCLCQOUPEKCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H45F19O11/c1-52-2-3-53-4-5-54-6-7-55-8-9-56-10-11-57-12-13-58-14-15-59-16-17-60-18-19-61-21-22(51)20-23(32,33)25(35,36)27(39,40)29(43,44)28(41,42)26(37,38)24(34,30(45,46)47)31(48,49)50/h22,51H,2-21H2,1H3", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)C(F)(F)F"}, {"compound_id": 3255362, "pref_name": "3-(2-METHYL-1-PIPERIDYL)PROPYLAMINE", "inchikey": "YYAYTNPNFKPFNG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20N2/c1-9-5-2-3-7-11(9)8-4-6-10/h9H,2-8,10H2,1H3", "smiles": "NCCCN1CCCCC1C"}, {"compound_id": 3436423, "pref_name": "1,4-BIS(5[HYDRAZINOCARBONYLMETHYLTHIO]-4-P-TOLYL-1,2,4TRIAZOL-3-YL)BUTANE", "inchikey": "ZENSVCPMBIABAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N10O2S2/c1-17-7-11-19(12-8-17)35-21(31-33-25(35)39-15-23(37)29-27)5-3-4-6-22-32-34-26(40-16-24(38)30-28)36(22)20-13-9-18(2)10-14-20/h7-14H,3-6,15-16,27-28H2,1-2H3,(H,29,37)(H,30,38)", "smiles": "Cc1ccc(cc1)n2c(CCCCc3nnc(SCC(=O)NN)n3c4ccc(C)cc4)nnc2SCC(=O)NN"}, {"compound_id": 3250995, "pref_name": "C14 ALCOHOL, PREDOMINATELY LINEAR 29 EO", "inchikey": "ZYEBLTQYQJOAQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C72H146O30/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-74-17-19-76-21-23-78-25-27-80-29-31-82-33-35-84-37-39-86-41-43-88-45-47-90-49-51-92-53-55-94-57-59-96-61-63-98-65-67-100-69-71-102-72-70-101-68-66-99-64-62-97-60-58-95-56-54-93-52-50-91-48-46-89-44-42-87-40-38-85-36-34-83-32-30-81-28-26-79-24-22-77-20-18-75-16-14-73/h73H,2-72H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3208152, "pref_name": "2-CHLOROETHYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "VHZDXGOUUGRBHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClN2O4S/c13-6-7-19-20(17,18)11-3-1-2-9-8(11)4-5-10(15-14)12(9)16/h1-5H,6-7H2", "smiles": "ClCCOS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O"}, {"compound_id": 3236323, "pref_name": "3-AMINO-N,N-DIMETHYLBENZYLAMINE", "inchikey": "WOJBIBHVUSZAGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-11(2)7-8-4-3-5-9(10)6-8/h3-6H,7,10H2,1-2H3", "smiles": "CN(C)Cc1cc(N)ccc1"}, {"compound_id": 3194433, "pref_name": "2,3,5,6-TETRAFLUOROBENZOIC ACID", "inchikey": "KVLBXIOFJUWSJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2F4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)", "smiles": "OC(=O)c1c(F)c(F)cc(F)c1F"}, {"compound_id": 3222191, "pref_name": "4-ACETAMIDOBUTYRIC ACID", "inchikey": "UZTFMUBKZQVKLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)", "smiles": "CC(=O)NCCCC(=O)O"}, {"compound_id": 3252975, "pref_name": "SODIUM 1,3-DIMETHYLBUTYL SULPHATE", "inchikey": "GVPLMTMISXCYPD-UHFFFAOYSA-M", "inchi": "InChI=1/C6H14O4S.Na/c1-5(2)4-6(3)10-11(7,8)9;/h5-6H,4H2,1-3H3,(H,7,8,9);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OC(C)CC(C)C"}, {"compound_id": 3246375, "pref_name": "2-BROMO-3-METHYLBUTYRIC ACID", "inchikey": "UEBARDWJXBGYEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)", "smiles": "O=C(O)C(Br)C(C)C"}, {"compound_id": 3246189, "pref_name": "POTASSIUM PALMITATE", "inchikey": "MQOCIYICOGDBSG-UHFFFAOYSA-M", "inchi": "InChI=1/C16H32O2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-15H2,1H3,(H,17,18);/q;+1/p-1", "smiles": "[K+].CCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3222174, "pref_name": "HEXASODIUM 2,2'-[AZOBIS[(2-SULPHONATO-4,1-PHENYLENE)VINYLENE(3-SULPHONATO-4,1-PHENYLENE)]]BIS[2H-NAPHTHO[1,2-D]TRIAZOLE-5-SULPHONATE]", "inchikey": "YHNSVZNUHTUJMW-UHFFFAOYSA-H", "inchi": "InChI=1/C48H32N8O18S6.6Na/c57-75(58,59)41-21-31(17-13-27(41)9-11-29-15-19-33(23-43(29)77(63,64)65)55-51-39-25-45(79(69,70)71)35-5-1-3-7-37(35)47(39)53-55)49-50-32-18-14-28(42(22-32)76(60,61)62)10-12-30-16-20-34(24-44(30)78(66,67)68)56-52-40-26-46(80(72,73)74)36-6-2-4-8-38(36)48(40)54-56;;;;;;/h1-26H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;;;/q;6*+1/p-6/rC48H26N8Na6O18S6/c57-75-81(63,64)41-21-31(17-13-27(41)9-11-29-15-19-33(23-43(29)83(67,68)77-59)55-51-39-25-45(85(71,72)79-61)35-5-1-3-7-37(35)47(39)53-55)49-50-32-18-14-28(42(22-32)82(65,66)76-58)10-12-30-16-20-34(24-44(30)84(69,70)78-60)56-52-40-26-46(86(73,74)80-62)36-6-2-4-8-38(36)48(40)54-56/h1-26H", "smiles": "[Na]OS(=O)(=O)c1cc(ccc1C=Cc2ccc(cc2S(=O)(=O)O[Na])n3nc4cc(c5ccccc5c4n3)S(=O)(=O)O[Na])N=Nc6ccc(C=Cc7ccc(cc7S(=O)(=O)O[Na])n8nc9cc(c%10ccccc%10c9n8)S(=O)(=O)O[Na])c(c6)S(=O)(=O)O[Na]"}, {"compound_id": 3448035, "pref_name": "9-O-ETHYLBERBERRUBINE", "inchikey": "HFEKMQAJWLENMF-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H20NO4.ClH/c1-3-24-21-16-11-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13(16)4-5-18(21)23-2;/h4-5,8-11H,3,6-7,12H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].CCOc1c(OC)ccc2cc3c4cc5OCOc5cc4CC[n+]3cc12"}, {"compound_id": 3227272, "pref_name": "TRICHLORONAT", "inchikey": "ANIAQSUBRGXWLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3", "smiles": "CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3256214, "pref_name": "ETHYL 1-[4-(DIETHYLAMINO)-2-ETHOXYPHENYL]-1-(1-ETHYL-2-METHYL-1H-INDOL-3-YL)-1,3-DIHYDRO-3-OXOISOBENZOFURAN-5-CARBOXYLATE", "inchikey": "PWEKGTKLJQSBOK-UHFFFAOYSA-N", "inchi": "InChI=1/C34H38N2O5/c1-7-35(8-2)24-17-19-28(30(21-24)39-10-4)34(31-22(6)36(9-3)29-15-13-12-14-25(29)31)27-18-16-23(32(37)40-11-5)20-26(27)33(38)41-34/h12-21H,7-11H2,1-6H3", "smiles": "O=C(OCC)C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3OCC)N(CC)CC)C=4C=5C=CC=CC5N(C4C)CC"}, {"compound_id": 3460862, "pref_name": "TERT-BUTYL(S)-1-AMINO-5-((4S,5S,7R)-8-((S)-1-(BENZYLAMINO)-3-METHYL-1-OXOBUTAN-2-YLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTAN-4-YLAMINO)-1,4-DIOXOPENTAN-3-YLCARBAMATE", "inchikey": "QMIIETJQUSZXNX-OEKXEMMHSA-N", "inchi": "InChI=1S/C32H53N5O7/c1-19(2)14-23(34-18-26(39)24(16-27(33)40)36-31(43)44-32(6,7)8)25(38)15-21(5)29(41)37-28(20(3)4)30(42)35-17-22-12-10-9-11-13-22/h9-13,19-21,23-25,28,34,38H,14-18H2,1-8H3,(H2,33,40)(H,35,42)(H,36,43)(H,37,41)/t21-,23+,24+,25+,28+/m1/s1", "smiles": "CC(C)C[C@H](NCC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1"}, {"compound_id": 3194454, "pref_name": "2-(1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)GLUTARIC ACID", "inchikey": "FEFFSKLJNYRHQN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)", "smiles": "O=C(O)CCC(C(=O)O)N1C(=O)C=2C=CC=CC2C1=O"}, {"compound_id": 3218129, "pref_name": "CYCLOHEXANEPROPANOL, .ALPHA.,2,2,6-TETRAMETHYL-", "inchikey": "UZWOWEPOVKVMEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h10-12,14H,5-9H2,1-4H3", "smiles": "CC(O)CCC1C(C)CCCC1(C)C"}, {"compound_id": 3216389, "pref_name": "TRIISOPROPYLSILYL CHLORIDE", "inchikey": "KQIADDMXRMTWHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21ClSi/c1-7(2)11(10,8(3)4)9(5)6/h7-9H,1-6H3", "smiles": "CC(C)[Si](Cl)(C(C)C)C(C)C"}, {"compound_id": 3242950, "pref_name": "N-METHYLSACCHARIN", "inchikey": "DDIIAJRLFATEEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3", "smiles": "CN1C(=O)c2c(cccc2)S1(=O)=O"}, {"compound_id": 3430855, "pref_name": "JABOROSALACTONE B", "inchikey": "DZSFTVFZQVZQIU-ZRONUGQKSA-N", "inchi": "InChI=1S/C28H38O5/c1-15-12-24(33-26(32)18(15)14-29)16(2)19-8-9-20-17-13-23(30)22-6-5-7-25(31)28(22,4)21(17)10-11-27(19,20)3/h5-7,16-17,19-21,23-24,29-30H,8-14H2,1-4H3/t16-,17-,19+,20-,21-,23+,24+,27+,28+/m0/s1", "smiles": "C[C@H]([C@H]1CC(=C(CO)C(=O)O1)C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C"}, {"compound_id": 3193848, "pref_name": "BENZAMIDE, 3,5-DICHLORO-N-(3,4-DICHLOROPHENYL)-2-[METHYL(METHYLSULFONYL)AMINO]-", "inchikey": "SFODNSZPSBNGLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl4N2O3S/c1-21(25(2,23)24)14-10(5-8(16)6-13(14)19)15(22)20-9-3-4-11(17)12(18)7-9/h3-7H,1-2H3,(H,20,22)", "smiles": "CN(c1c(cc(Cl)cc1Cl)C(=O)Nc1cc(Cl)c(Cl)cc1)S(=O)(=O)C"}, {"compound_id": 3427785, "pref_name": "N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-N-METHYL-NAPHTHALENE-1-SULFONAMIDE ", "inchikey": "UNJRWDQWFXSFPO-VUCMSXJASA-N", "inchi": "InChI=1S/C33H34Cl2N2O3S2/c1-36(42(39,40)32-12-6-8-24-7-2-3-9-27(24)32)22-26(25-13-14-29(34)30(35)21-25)15-18-37-19-16-33(17-20-37)23-41(38)31-11-5-4-10-28(31)33/h2-14,21,26H,15-20,22-23H2,1H3/t26-,41?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5cccc6ccccc56"}, {"compound_id": 2324146, "pref_name": "CEPHALOTHIN", "inchikey": "XIURVHNZVLADCM-IUODEOHRSA-N", "inchi": "InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1", "smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1"}, {"compound_id": 3255033, "pref_name": "ETHYL CYCLOPENT-1-ENE-1-ACETATE", "inchikey": "BQAQPTBVFWRVPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-2-11-9(10)7-8-5-3-4-6-8/h5H,2-4,6-7H2,1H3", "smiles": "CCOC(=O)CC1=CCCC1"}, {"compound_id": 3204054, "pref_name": "ALBOFUNGIN", "inchikey": "LYKFTVCDYGGLGW-BFHYXJOUSA-N", "inchi": "InChI=1S/C27H24N2O9/c1-9-5-10-6-11-7-14-18-19(15(11)21(31)16(10)27(34)29(9)28)23(33)26-20(25(18)37-8-36-14)22(32)17-12(30)3-4-13(35-2)24(17)38-26/h5-6,12-14,30-31,33H,3-4,7-8,28H2,1-2H3/t12-,13+,14+/m0/s1", "smiles": "Cc1cc2cc3c(c(c2c(=O)n1N)O)-c4c5c(c6c(=O)c7c(oc6c4O)[C@@H](CC[C@@H]7O)OC)OCO[C@@H]5C3"}, {"compound_id": 3242676, "pref_name": "ACETIC ACID, SULFO-, 1-HEXADECYL ESTER, SODIUM SALT", "inchikey": "YSDHJRVISXLHKX-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-18(19)17-24(20,21)22/h2-17H2,1H3,(H,20,21,22)", "smiles": "[Na+].CCCCCCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-]"}, {"compound_id": 3451325, "pref_name": "3-ACETYL-5-[4-(2,5-DIMETHYLPYRROL-1-YL)PHENYL]-2-(3-NITROPHENYL)-2,3-DIHYDRO-1,3,4-OXADIAZOLE", "inchikey": "RVUIJVSYOSKZDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O4/c1-14-7-8-15(2)24(14)19-11-9-17(10-12-19)21-23-25(16(3)27)22(30-21)18-5-4-6-20(13-18)26(28)29/h4-13,22H,1-3H3", "smiles": "CC(=O)N1N=C(OC1c2cccc(c2)[N+](=O)[O-])c3ccc(cc3)n4c(C)ccc4C"}, {"compound_id": 3243130, "pref_name": "ETHYL 5,6-DIMETHOXY-1H-INDOLE-2-CARBOXYLATE", "inchikey": "RBUSDPZPBBBAKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO4/c1-4-18-13(15)10-5-8-6-11(16-2)12(17-3)7-9(8)14-10/h5-7,14H,4H2,1-3H3", "smiles": "CCOC(=O)c1cc2c([nH]1)cc(OC)c(OC)c2"}, {"compound_id": 2128147, "pref_name": "SB-743921", "inchikey": "PGXYIBJJCLWJST-MUUNZHRXSA-N", "inchi": "InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1", "smiles": "Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1"}, {"compound_id": 3259583, "pref_name": "1-(4-CHLOROPHENYL)CYCLOPENTANECARBOXYLIC ACID", "inchikey": "QJNFJEMGWIQMJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)", "smiles": "OC(=O)C1(CCCC1)c1ccc(Cl)cc1"}, {"compound_id": 3220445, "pref_name": "NONANEDIAMIDE, N,N,N',N'-TETRAKIS(2-HYDROXYETHYL)-", "inchikey": "PQHUNAMOLSBIAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34N2O6/c20-12-8-18(9-13-21)16(24)6-4-2-1-3-5-7-17(25)19(10-14-22)11-15-23/h20-23H,1-15H2", "smiles": "OCCN(CCO)C(=O)CCCCCCCC(=O)N(CCO)CCO"}, {"compound_id": 3239272, "pref_name": "BENZENE, 1,1'-ETHYLIDENEBIS[4-METHYL-", "inchikey": "IDONYCOFOUUWLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18/c1-12-4-8-15(9-5-12)14(3)16-10-6-13(2)7-11-16/h4-11,14H,1-3H3", "smiles": "CC(c1ccc(C)cc1)c1ccc(C)cc1"}, {"compound_id": 3198924, "pref_name": "1,1,1,5,5,5-HEXAFLUORO-4-METHYLPENT-3-EN-2-ONE", "inchikey": "WRMWSVCCMDLQCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4F6O/c1-3(5(7,8)9)2-4(13)6(10,11)12/h2H,1H3", "smiles": "O=C(C=C(C)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3253850, "pref_name": "CHLOROETHYLMERCURY", "inchikey": "QWUGXIXRFGEYBD-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H5.ClH.Hg/c1-2;;/h1H2,2H3;1H;/q;;+1/p-1", "smiles": "CC[Hg]Cl"}, {"compound_id": 3428877, "pref_name": "5-(4-METHANESULFONYL-PHENYL)-6-M-TOLYL-2-TRIFLUOROMETHYL-THIAZOLO[3,2-B][1,2,4]TRIAZOLE ", "inchikey": "LZOIEGWIVVWHNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F3N3O2S2/c1-11-4-3-5-13(10-11)15-16(12-6-8-14(9-7-12)29(2,26)27)28-18-23-17(19(20,21)22)24-25(15)18/h3-10H,1-2H3", "smiles": "Cc1cccc(c1)c2c(sc3nc(nn23)C(F)(F)F)c4ccc(cc4)S(=O)(=O)C"}, {"compound_id": 3249692, "pref_name": "5-ETHYL-2-METHYLNONAN-1-OL", "inchikey": "WIGUFLFEXMLRCT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O/c1-4-6-7-12(5-2)9-8-11(3)10-13/h11-13H,4-10H2,1-3H3", "smiles": "OCC(C)CCC(CC)CCCC"}, {"compound_id": 3459938, "pref_name": "N-(4-(N-((3-(4-METHOXYPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "ZWFXKLNMFFWTPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4O5S/c1-16(29)26-17-7-13-20(14-8-17)34(31,32)25-15-23-27-22-6-4-3-5-21(22)24(30)28(23)18-9-11-19(33-2)12-10-18/h3-14,25H,15H2,1-2H3,(H,26,29)", "smiles": "COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CNS(=O)(=O)c4ccc(NC(=O)C)cc4"}, {"compound_id": 2322250, "pref_name": "CCX354", "inchikey": "ZIMLRKWQDLVPEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)", "smiles": "COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl"}, {"compound_id": 3450833, "pref_name": "2-(4-(TRIFLUOROMETHYL)PHENYL)-4,5,6,7-TETRAHYDROBENZO[D]ISOTHIAZOL-3(2H)-ONE", "inchikey": "PEANAPFEFYQHEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F3NOS/c15-14(16,17)9-5-7-10(8-6-9)18-13(19)11-3-1-2-4-12(11)20-18/h5-8H,1-4H2", "smiles": "FC(F)(F)c1ccc(cc1)N2SC3=C(CCCC3)C2=O"}, {"compound_id": 3454095, "pref_name": "N,N-DIMETHYL-N'-TOSYLACETIMIDAMIDE", "inchikey": "VKWDSFSADIPBHY-BENRWUELSA-N", "inchi": "InChI=1S/C11H16N2O2S/c1-9-5-7-11(8-6-9)16(14,15)12-10(2)13(3)4/h5-8H,1-4H3/b12-10-", "smiles": "CN(C)\\C(=N/S(=O)(=O)c1ccc(C)cc1)\\C"}, {"compound_id": 3229409, "pref_name": "BIS(ETHYLTHIO)METHANE", "inchikey": "RJQVVQDWHKZIHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12S2/c1-3-6-5-7-4-2/h3-5H2,1-2H3", "smiles": "CCSCSCC"}, {"compound_id": 3446394, "pref_name": "ETHYL 2-(5-(4-HYDROXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "FITUTUZPUCGRCJ-XFFZJAGNSA-N", "inchi": "InChI=1S/C14H13NO5S/c1-2-20-12(17)8-15-13(18)11(21-14(15)19)7-9-3-5-10(16)6-4-9/h3-7,16H,2,8H2,1H3/b11-7-", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C/c2ccc(O)cc2)\\C1=O"}, {"compound_id": 3242790, "pref_name": "DICLOCYMET", "inchikey": "YEJGPFZQLRMXOI-PKEIRNPWSA-N", "inchi": "InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12-/m1/s1", "smiles": "C[C@@H](NC(=O)C(C#N)C(C)(C)C)c1c(Cl)cc(Cl)cc1"}, {"compound_id": 3433747, "pref_name": "(Z)-N'-(7-BROMO-2-OXOINDOLIN-3-YLIDENE)-2-FLUOROBENZOHYDRAZIDE", "inchikey": "ZUONCWXGIBDFHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrFN3O2/c16-10-6-3-5-9-12(10)18-15(22)13(9)19-20-14(21)8-4-1-2-7-11(8)17/h1-7H,(H,20,21)(H,18,19,22)", "smiles": "Fc1ccccc1C(=O)N\\N=C\\2/C(=O)Nc3c(Br)cccc23"}, {"compound_id": 3258022, "pref_name": "2-PROPENOIC ACID, BUTYL ESTER, POLYMER WITH DIETHENYLBENZENE AND ETHENYLBENZENE", "inchikey": "IWBUOAHJGJZERP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10.C8H8.C7H12O2/c1-3-9-7-5-6-8-10(9)4-2;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2/h3-8H,1-2H2;2-7H,1H2;4H,2-3,5-6H2,1H3", "smiles": "C=CC1=CC=CC=C1.CCCCOC(=O)C=C.C=CC1=CC=CC=C1C=C"}, {"compound_id": 3246401, "pref_name": "MARMESIN", "inchikey": "FWYSBEAFFPBAQU-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1", "smiles": "CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O"}, {"compound_id": 3236478, "pref_name": "(Z)-HEXADEC-9-ENOIC ACID", "inchikey": "SECPZKHBENQXJG-FPLPWBNLSA-N", "inchi": "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-", "smiles": "CCCCCC/C=CCCCCCCCC(=O)O"}, {"compound_id": 3446943, "pref_name": "N-ETHYL-1-METHYL-3-(3-METHYLBENZYLOXY)-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "OFDPVFSAYSYESJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O2/c1-5-10-21(6-2)18(22)16-12-20(4)19-17(16)23-13-15-9-7-8-14(3)11-15/h7-9,11-12H,5-6,10,13H2,1-4H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCc2cccc(C)c2"}, {"compound_id": 3427358, "pref_name": "1-METHYL-5-(3-METHYL-[1,2,4]THIADIAZOL-5-YL)-1,2,3,6-TETRAHYDRO-PYRIDINE ", "inchikey": "CMKCEMCPMOKOOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3S/c1-7-10-9(13-11-7)8-4-3-5-12(2)6-8/h4H,3,5-6H2,1-2H3", "smiles": "CN1CCC=C(C1)c2nc(C)ns2"}, {"compound_id": 3447928, "pref_name": "3-TERT-BUTYL-4-CHLORO-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "IEZRDKALUNBDPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32ClN3O3/c1-7-28-12-10-16-8-9-17(15(2)14-16)29-13-11-24-21(27)19-18(23)20(22(3,4)5)25-26(19)6/h8-9,14H,7,10-13H2,1-6H3,(H,24,27)", "smiles": "CCOCCc1ccc(OCCNC(=O)c2c(Cl)c(nn2C)C(C)(C)C)c(C)c1"}, {"compound_id": 3202043, "pref_name": "5-CHLORO-1,2-BENZISOTHIAZOLIN-3-ONE", "inchikey": "IYFOEVOXKZUQPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)7(10)9-11-6/h1-3H,(H,9,10)", "smiles": "Clc1cc2c(s[nH]c2=O)cc1"}, {"compound_id": 3232027, "pref_name": "1,2-DIHYDRO-1,1,6-TRIMETHYLNAPHTHALENE", "inchikey": "RTUMCNDCAVLXEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3", "smiles": "Cc1cc2c(cc1)C(C)(C)CC=C2"}, {"compound_id": 3259547, "pref_name": "3,4-DIHYDROXYBENZOHYDRAZIDE", "inchikey": "WGXWEXNJRZMIPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O3/c8-9-7(12)4-1-2-5(10)6(11)3-4/h1-3,10-11H,8H2,(H,9,12)", "smiles": "NNC(=O)c1cc(O)c(O)cc1"}, {"compound_id": 3237817, "pref_name": "2-BUTYL-4,5-DIMETHYLTHIAZOLE", "inchikey": "OHJFDYDPHXVQBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NS/c1-4-5-6-9-10-7(2)8(3)11-9/h4-6H2,1-3H3", "smiles": "CCCCc1sc(C)c(C)n1"}, {"compound_id": 3452494, "pref_name": "TRANS-6-(4-METHOXYSTYRYL)-3-PHENYLCOUMARIN", "inchikey": "XXYVGINCJVSVPW-BQYQJAHWSA-N", "inchi": "InChI=1S/C24H18O3/c1-26-21-12-9-17(10-13-21)7-8-18-11-14-23-20(15-18)16-22(24(25)27-23)19-5-3-2-4-6-19/h2-16H,1H3/b8-7+", "smiles": "COc1ccc(\\C=C\\c2ccc3OC(=O)C(=Cc3c2)c4ccccc4)cc1"}, {"compound_id": 3209804, "pref_name": "(S)-MIANSERIN", "inchikey": "UEQUQVLFIPOEMF-GOSISDBHSA-N", "inchi": "InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m1/s1", "smiles": "CN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1"}, {"compound_id": 3201660, "pref_name": "ETHANESULFONIC ACID, 2-[[(3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-3,7,12-TRIHYDROXY-24-OXOCHOLAN-24-YL]AMINO]-", "inchikey": "WBWWGRHZICKQGZ-HZAMXZRMSA-N", "inchi": "InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1", "smiles": "C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3246229, "pref_name": "2-GLYCYLAMINOBUTYRIC ACID", "inchikey": "XHUWGEILXFVFMR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12N2O3/c1-2-4(6(10)11)8-5(9)3-7/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)", "smiles": "O=C(O)C(NC(=O)CN)CC"}, {"compound_id": 3440822, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(3-(2-METHOXYETHOXY)PHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "YUQAOJYLBKFFKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClFN3O2S/c1-14-12-19(15-6-4-7-16(13-15)30-11-10-29-3)31-21(14)23-26-22(27-28(23)2)20-17(24)8-5-9-18(20)25/h4-9,12-13H,10-11H2,1-3H3", "smiles": "COCCOc1cccc(c1)c2cc(C)c(s2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3201475, "pref_name": "(2-AMINOETHYL)CARBAMIC ACID", "inchikey": "RLRHPCKWSXWKBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O2/c4-1-2-5-3(6)7/h5H,1-2,4H2,(H,6,7)", "smiles": "NCCNC(=O)O"}, {"compound_id": 3457906, "pref_name": "(Z)-2-(5-((6-((4-CHLOROBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "OUXMAKRNSKRPJM-JMIUGGIZSA-N", "inchi": "InChI=1S/C23H16ClNO4S2/c24-18-6-2-14(3-7-18)13-29-19-8-5-16-9-15(1-4-17(16)11-19)10-20-22(28)25(12-21(26)27)23(30)31-20/h1-11H,12-13H2,(H,26,27)/b20-10-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4ccc(Cl)cc4)ccc3c2)\\C1=O"}, {"compound_id": 3229631, "pref_name": "OCTANOIC ACID, OCTYL ESTER", "inchikey": "DJNTZVRUYMHBTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCOC(=O)CCCCCCC"}, {"compound_id": 2319398, "pref_name": "IODOHIPPURATE SODIUM I 131", "inchikey": "XYITYKDGJLHYPW-UDYUCQKZSA-M", "inchi": "InChI=1S/C9H8INO3.Na/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13;/h1-4H,5H2,(H,11,14)(H,12,13);/q;+1/p-1/i10+4;", "smiles": "O=C([O-])CNC(=O)c1ccccc1[131I].[Na+]"}, {"compound_id": 3201952, "pref_name": "2,5-DIMETHYLHEPTYL 6-METHYLOCTYL PHTHALATE", "inchikey": "PHPAWJHCSXLDCE-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-6-20(3)13-9-8-12-18-29-25(27)23-14-10-11-15-24(23)26(28)30-19-22(5)17-16-21(4)7-2/h10-11,14-15,20-22H,6-9,12-13,16-19H2,1-5H3", "smiles": "O=C(OCCCCCC(C)CC)C=1C=CC=CC1C(=O)OCC(C)CCC(C)CC"}, {"compound_id": 3246964, "pref_name": "INDOXYL SULFATE", "inchikey": "BXFFHSIDQOFMLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)", "smiles": "C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O"}, {"compound_id": 3196672, "pref_name": "1,2-ETHANEDIAMINE, N-(2-AMINOETHYL)-N'-METHYL-", "inchikey": "QATBRNFTOCXULG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H15N3/c1-7-4-5-8-3-2-6/h7-8H,2-6H2,1H3", "smiles": "CNCCNCCN"}, {"compound_id": 3240206, "pref_name": "3-BROMO-4-METHYLPYRIDINE", "inchikey": "GSQZOLXWFQQJHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6BrN/c1-5-2-3-8-4-6(5)7/h2-4H,1H3", "smiles": "Cc1ccncc1Br"}, {"compound_id": 3197197, "pref_name": "CITREOROSEIN", "inchikey": "YQHZABGPIPECSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2", "smiles": "OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2=O"}, {"compound_id": 3452465, "pref_name": "N-ISOPROPYL-6-[(ISOPROPYLAMINO)METHYL]-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "GXSAOLYYVLNYCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N6/c1-12(2)19-11-16-22-17(21-13(3)4)15-10-20-24(18(15)23-16)14-8-6-5-7-9-14/h5-10,12-13,19H,11H2,1-4H3,(H,21,22,23)", "smiles": "CC(C)NCc1nc(NC(C)C)c2cnn(c3ccccc3)c2n1"}, {"compound_id": 3256980, "pref_name": "POLYQUATERNIUM-1", "inchikey": "YOANRIBNDKBHCR-GGWOSOGESA-N", "inchi": "InChI=1S/C22H48N3O6.3ClH/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31;;;/h3-6,26-31H,7-22H2,1-2H3;3*1H/q+3;;;/p-3/b5-3+,6-4+;;;", "smiles": "[Cl-].[Cl-].[Cl-].C[N+](C)(C/C=C/C[N+](CCO)(CCO)CCO)C/C=C/C[N+](CCO)(CCO)CCO"}, {"compound_id": 2318834, "pref_name": "CANRENOATE", "inchikey": "PBKZPPIHUVSDNM-WNHSNXHDSA-N", "inchi": "InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1", "smiles": "C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)O"}, {"compound_id": 2126388, "pref_name": "DANOPREVIR", "inchikey": "ZVTDLPBHTSMEJZ-JSZLBQEHSA-N", "inchi": "InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1", "smiles": "CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O"}, {"compound_id": 2123386, "pref_name": "CERIVASTATIN SODIUM", "inchikey": "GPUADMRJQVPIAS-QCVDVZFFSA-M", "inchi": "InChI=1S/C26H34FNO5.Na/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4;/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32);/q;+1/p-1/b11-10+;/t19-,20-;/m1./s1", "smiles": "COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+]"}, {"compound_id": 2128490, "pref_name": "TIZANIDINE", "inchikey": "XFYDIVBRZNQMJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)", "smiles": "Clc1ccc2nsnc2c1NC1=NCCN1"}, {"compound_id": 3442702, "pref_name": "6-(5'-METHYL-2'-PHENYL-1H-INDOLE-3'-YL)-2,4-DIHYDRAZINYLPYRIMIDIN-5-CARBONITRILE", "inchikey": "TVLXBDVHYNQRTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N8/c1-11-7-8-15-13(9-11)16(17(24-15)12-5-3-2-4-6-12)18-14(10-21)19(27-22)26-20(25-18)28-23/h2-9,24H,22-23H2,1H3,(H2,25,26,27,28)", "smiles": "Cc1ccc2[nH]c(c3ccccc3)c(c4nc(NN)nc(NN)c4C#N)c2c1"}, {"compound_id": 3434118, "pref_name": "N-TERT-BUTYL-N'-(DIBUTYLAMINOTHIO)-N'-(4-ETHYLBENZYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "WLDDFQYWIXJXSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H47N3OS/c1-9-12-18-31(19-13-10-2)35-32(23-27-16-14-26(11-3)15-17-27)33(30(6,7)8)29(34)28-21-24(4)20-25(5)22-28/h14-17,20-22H,9-13,18-19,23H2,1-8H3", "smiles": "CCCCN(CCCC)SN(Cc1ccc(CC)cc1)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C"}, {"compound_id": 3193782, "pref_name": "SEGANSERIN", "inchikey": "ZGUPMFYFHHSNFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27F2N3O/c1-20-26(29(35)34-16-3-2-4-27(34)32-20)15-19-33-17-13-23(14-18-33)28(21-5-9-24(30)10-6-21)22-7-11-25(31)12-8-22/h2-12,16H,13-15,17-19H2,1H3", "smiles": "[H+].[H+].[Cl-].[Cl-].CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CC=CC5=N1"}, {"compound_id": 3453301, "pref_name": "2-CYANO-5-(DIMETHYLAMINO)-N-METHYL-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "BHDBSZCWICNRNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3OS2/c1-11-8(13)9(6-10)14-4-7(5-15-9)12(2)3/h7H,4-5H2,1-3H3,(H,11,13)", "smiles": "CNC(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3439565, "pref_name": "6-BROMO-3-(4-(2-CHLOROBENZYLIDENEAMINO)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "CVLIAZZDRHWVII-JOXMEQDKSA-N", "inchi": "InChI=1S/C34H22BrCl3N4O/c35-23-12-17-31-26(19-23)34(43)42(25-15-13-24(14-16-25)39-20-22-7-1-3-8-27(22)36)32(40-31)18-21-6-2-4-11-30(21)41-33-28(37)9-5-10-29(33)38/h1-17,19-20,41H,18H2/b39-20+", "smiles": "Clc1ccccc1\\C=N\\c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl"}, {"compound_id": 2128215, "pref_name": "SITAXENTAN", "inchikey": "PHWXUGHIIBDVKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3", "smiles": "Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2"}, {"compound_id": 3244645, "pref_name": "CLIOQUINOL O-GLUCURONIDE", "inchikey": "ZXPACOCAPRBPFP-YLWMSMGXSA-N", "inchi": "InChI=1S/C15H13ClINO7/c16-6-4-7(17)12(8-5(6)2-1-3-18-8)24-15-11(21)9(19)10(20)13(25-15)14(22)23/h1-4,9-11,13,15,19-21H,(H,22,23)/t9-,10-,11+,13-,15?/m0/s1", "smiles": "c1cc2c(cc(c(c2nc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)I)Cl"}, {"compound_id": 3198290, "pref_name": "TERLIPRESSIN", "inchikey": "BENFXAYNYRLAIU-QSVFAHTRSA-N", "inchi": "InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1", "smiles": "NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N1)C(=O)NCC(=O)N"}, {"compound_id": 3244472, "pref_name": "DISODIUM 6-[[4-[(4-ETHOXYPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "AGBBNHKFMVBCJG-UHFFFAOYSA-L", "inchi": "InChI=1/C24H20N4O7S2.2Na/c1-2-35-21-10-7-19(8-11-21)26-25-17-3-5-18(6-4-17)27-28-20-9-12-23-16(13-20)14-22(36(29,30)31)15-24(23)37(32,33)34;;/h3-15H,2H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=C(N=NC3=CC=C(N=NC4=CC=C(OCC)C=C4)C=C3)C=CC2=C(C1)S(=O)(=O)[O-]"}, {"compound_id": 3221560, "pref_name": "7-ETHYLTRYPTOPHOL", "inchikey": "UVSDNCAZVSQJQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO/c1-2-9-4-3-5-11-10(6-7-14)8-13-12(9)11/h3-5,8,13-14H,2,6-7H2,1H3", "smiles": "CCc1cccc2c(CCO)c[nH]c12"}, {"compound_id": 3210243, "pref_name": "3-((4-AMINOBENZOYL)AMINO)-5-SULPHOSALICYLIC ACID", "inchikey": "DSANWMATXAFGTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O7S/c15-8-3-1-7(2-4-8)13(18)16-11-6-9(24(21,22)23)5-10(12(11)17)14(19)20/h1-6,17H,15H2,(H,16,18)(H,19,20)(H,21,22,23)", "smiles": "Nc1ccc(cc1)C(=O)Nc1c(O)c(cc(c1)S(=O)(=O)O)C(=O)O"}, {"compound_id": 3205672, "pref_name": "N-(5-PHENYL-2-THIENYL)ACETAMIDE", "inchikey": "OSKPBKKQLNRUFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NOS/c1-9(14)13-12-8-7-11(15-12)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)", "smiles": "CC(=O)Nc1ccc(s1)c1ccccc1"}, {"compound_id": 3203796, "pref_name": "1-METHYLCYCLOHEXA-1,4-DIENE", "inchikey": "QDXQAOGNBCOEQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3", "smiles": "CC1=CCC=CC1"}, {"compound_id": 3455142, "pref_name": "N-(2,5-DICHLORO-4-(2-CHLORO-1,1,2-TRIFLUOROETHYLTHIO)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "GBDXXYZXKWNXNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl3F5N2O2S/c17-6-5-11(29-16(23,24)14(19)22)7(18)4-10(6)25-15(28)26-13(27)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,25,26,27,28)", "smiles": "FC(Cl)C(F)(F)Sc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl"}, {"compound_id": 3200095, "pref_name": "4-[BIS(BENZOYL)AMINO]-2,5-DIETHOXYBENZENEDIAZONIUM SULPHATE", "inchikey": "JGBUAMUCCZLTBW-UHFFFAOYSA-L", "inchi": "InChI=1/2C24H22N3O4.H2O4S/c2*1-3-30-21-16-20(22(31-4-2)15-19(21)26-25)27(23(28)17-11-7-5-8-12-17)24(29)18-13-9-6-10-14-18;1-5(2,3)4/h2*5-16H,3-4H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "N#[N+]C=1C=C(OCC)C(=CC1OCC)N(C(=O)C=2C=CC=CC2)C(=O)C=3C=CC=CC3.N#[N+]C=1C=C(OCC)C(=CC1OCC)N(C(=O)C=2C=CC=CC2)C(=O)C=3C=CC=CC3.O=S(=O)([O-])[O-]"}, {"compound_id": 3195067, "pref_name": "(O-CHLOROPHENYL)ACETONITRILE", "inchikey": "MRDUURPIPLIGQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2", "smiles": "Clc1c(CC#N)cccc1"}, {"compound_id": 3235042, "pref_name": "ETHANOL, 2-[(3-METHYLPHENYL)AMINO]-", "inchikey": "GZCPEUOCUUNCLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-8-3-2-4-9(7-8)10-5-6-11/h2-4,7,10-11H,5-6H2,1H3", "smiles": "Cc1cccc(NCCO)c1"}, {"compound_id": 3450215, "pref_name": "(S)-1-(2,5-DICHLOROPHENYL)-3-(1-PHENYLETHYL)UREA", "inchikey": "NYBTUVJLURHDOE-JTQLQIEISA-N", "inchi": "InChI=1S/C15H14Cl2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-14-9-12(16)7-8-13(14)17/h2-10H,1H3,(H2,18,19,20)/t10-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cc(Cl)ccc1Cl)c2ccccc2"}, {"compound_id": 3253361, "pref_name": "9,10-ANTHRACENEDIONE, 1,4,5,8-TETRAKIS(PHENYLAMINO)-", "inchikey": "YFGXHOXJMJBGNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H28N4O2/c43-37-33-29(39-25-13-5-1-6-14-25)21-22-30(40-26-15-7-2-8-16-26)34(33)38(44)36-32(42-28-19-11-4-12-20-28)24-23-31(35(36)37)41-27-17-9-3-10-18-27/h1-24,39-42H", "smiles": "O=C1c2c(C(=O)c3c(Nc4ccccc4)ccc(Nc4ccccc4)c13)c(Nc1ccccc1)ccc2Nc1ccccc1"}, {"compound_id": 3222045, "pref_name": "2-PROPENOIC ACID, 2-PHENYLETHYL ESTER", "inchikey": "HPSGLFKWHYAKSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h2-7H,1,8-9H2", "smiles": "C=CC(=O)OCCc1ccccc1"}, {"compound_id": 3230887, "pref_name": "N(4)-ACETYLSULFAMERAZINE", "inchikey": "PHFJZKMLXDFUNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3S/c1-9-7-8-14-13(15-9)17-21(19,20)12-5-3-11(4-6-12)16-10(2)18/h3-8H,1-2H3,(H,16,18)(H,14,15,17)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccc(C)n1"}, {"compound_id": 3427270, "pref_name": "8-(2-(4-(2,5-DICHLOROPHENYL)PIPERAZIN-1-YL)ETHYL)-8-AZASPIRO[4.5]DECAN-7-ONE ", "inchikey": "RBBPCEWGOONAPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29Cl2N3O/c22-17-3-4-18(23)19(15-17)25-12-9-24(10-13-25)11-14-26-8-7-21(16-20(26)27)5-1-2-6-21/h3-4,15H,1-2,5-14,16H2", "smiles": "Clc1ccc(Cl)c(c1)N2CCN(CCN3CCC4(CCCC4)CC3=O)CC2"}, {"compound_id": 3204405, "pref_name": "17-HYDROXY-3-METHOXY-6-METHYLPREGNA-3,5-DIEN-20-ONE ACETATE", "inchikey": "VFQNBCVPIGXTFD-HYRPPVSQSA-N", "inchi": "InChI=1/C25H36O4/c1-15-13-19-20(23(4)10-7-18(28-6)14-22(15)23)8-11-24(5)21(19)9-12-25(24,16(2)26)29-17(3)27/h14,19-21H,7-13H2,1-6H3", "smiles": "O=C(OC1(C(=O)C)CCC2C3CC(=C4C=C(OC)CCC4(C)C3CCC21C)C)C"}, {"compound_id": 3225667, "pref_name": "FLUCYCLOXURON", "inchikey": "PCKNFPQPGUWFHO-UQRQXUALSA-N", "inchi": "InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CON=C(/C2CC2)c2ccc(Cl)cc2)cc1"}, {"compound_id": 3233536, "pref_name": "3-(2-HYDROXYETHYL)-2-[5-[3-(2-HYDROXYETHYL)-3H-BENZOTHIAZOL-2-YLIDENE]PENTA-1,3-DIENYL]BENZOTHIAZOLIUM BROMIDE", "inchikey": "FSILXDXZXIDNAO-UHFFFAOYSA-M", "inchi": "InChI=1/C23H23N2O2S2.BrH/c26-16-14-24-18-8-4-6-10-20(18)28-22(24)12-2-1-3-13-23-25(15-17-27)19-9-5-7-11-21(19)29-23;/h1-13,26-27H,14-17H2;1H/q+1;/p-1", "smiles": "[Br-].OCCN1C(SC=2C=CC=CC21)=CC=CC=CC=3SC=4C=CC=CC4[N+]3CCO"}, {"compound_id": 3252432, "pref_name": "3,6,9,12,15,18-HEXAOXATRITRIACONTAN-1-OL", "inchikey": "CQJWZWGHDANNST-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3234949, "pref_name": "COPPER DIETHYLDITHIOCARBAMATE", "inchikey": "OBBCYCYCTJQCCK-UHFFFAOYSA-L", "inchi": "InChI=1S/2C5H11NS2.Cu/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-2", "smiles": "CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cu+2]"}, {"compound_id": 3230739, "pref_name": "1,1'-(2,2,4-TRIMETHYLHEXANE-1,6-DIYL)BIS-1H-PYRROLE-2,5-DIONE", "inchikey": "XQCDLHVXAXBMGW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H22N2O4/c1-12(8-9-18-13(20)4-5-14(18)21)10-17(2,3)11-19-15(22)6-7-16(19)23/h4-7,12H,8-11H2,1-3H3", "smiles": "O=C1C=CC(=O)N1CCC(C)CC(C)(C)CN2C(=O)C=CC2=O"}, {"compound_id": 3441991, "pref_name": "(3R,3AR,E)-3-(FURAN-3-YL)-3A,7-DIMETHYL-6-(2-(2,3,5,6-TETRAFLUOROPHENYL)HYDRAZONO)-3A,4,5,6-TETRAHYDROISOBENZOFURAN-1(3H)-ONE", "inchikey": "SMNNVEJTYKJENP-BPSATZDMSA-N", "inchi": "InChI=1S/C20H16F4N2O3/c1-9-13(25-26-17-15(23)11(21)7-12(22)16(17)24)3-5-20(2)14(9)19(27)29-18(20)10-4-6-28-8-10/h4,6-8,18,26H,3,5H2,1-2H3/b25-13+/t18-,20+/m0/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC/C/1=N\\Nc4c(F)c(F)cc(F)c4F"}, {"compound_id": 3193726, "pref_name": "4-PHENYLPHENOL", "inchikey": "YXVFYQXJAXKLAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H", "smiles": "Oc1ccc(cc1)-c1ccccc1"}, {"compound_id": 3206616, "pref_name": "N-(DL-2-BROMOPROPIONYL)-DL-ALANINE", "inchikey": "ADQOGAQFIJCUCU-BKLSDQPFSA-N", "inchi": "InChI=1/C6H10BrNO3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)", "smiles": "O=C(O)C(NC(=O)C(Br)C)C"}, {"compound_id": 2319473, "pref_name": "ASPIRIN DL-LYSINE", "inchikey": "JJBCTCGUOQYZHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4.C6H14N2O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4-2-1-3-5(8)6(9)10/h2-5H,1H3,(H,11,12);5H,1-4,7-8H2,(H,9,10)", "smiles": "CC(=O)Oc1ccccc1C(=O)O.NCCCCC(N)C(=O)O"}, {"compound_id": 2319609, "pref_name": "DASABUVIR SODIUM", "inchikey": "SJHKKWUESHNTBB-UHFFFAOYSA-M", "inchi": "InChI=1S/C26H27N3O5S.Na.H2O/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18;;/h6-15,28H,1-5H3,(H,27,30,31);;1H2/q;+1;/p-1", "smiles": "COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[n-]c2=O)cc1C(C)(C)C.O.[Na+]"}, {"compound_id": 3445499, "pref_name": "1-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)-3-PHENOXYPROPAN-2-OL", "inchikey": "KDKWWXOLDQCMIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28F3NO3/c1-30(18-22(31)19-32-23-10-6-3-7-11-23)17-16-25(20-8-4-2-5-9-20)33-24-14-12-21(13-15-24)26(27,28)29/h2-15,22,25,31H,16-19H2,1H3", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)CC(O)COc3ccccc3"}, {"compound_id": 3253928, "pref_name": "4-METHYLEN-2,2-DIMETHYL-1,3-DIOXOLANE", "inchikey": "CRGFTBZVOWHYIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-5-4-7-6(2,3)8-5/h1,4H2,2-3H3", "smiles": "CC1(C)OCC(=C)O1"}, {"compound_id": 3213639, "pref_name": "7(S),18-DIHYDROXY-16(S),18(R)-DIMETHYL-10-PHENYL[11]CYTOCHALASA-5,13(E),19(E)-TRIENE-1,17-DIONE 21(R)-ACETATE", "inchikey": "NAIODHJWOHMDJX-UHFFFAOYSA-N", "inchi": "InChI=1/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17,22-26,33,36H,10,16H2,1-5H3,(H,31,35)", "smiles": "O=C(OC1C=CC(O)(C(=O)C(C)CC=CC2C(O)C(=C(C)C3C(NC(=O)C123)CC=4C=CC=CC4)C)C)C"}, {"compound_id": 3232980, "pref_name": "1,3-DIBROMO-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "VUDWWNGBDAJKFX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10Br2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-4,8,10H,5-6H2", "smiles": "BrC1C=2C=CC=CC2CC(Br)C1"}, {"compound_id": 3458366, "pref_name": "4-[3,6-BIS(4-METHYLPHENYL)-4-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "BSGUVXMBCAGTQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21F3N4O2S/c1-16-3-7-18(8-4-16)23-15-22(27(28,29)30)24-25(19-9-5-17(2)6-10-19)33-34(26(24)32-23)20-11-13-21(14-12-20)37(31,35)36/h3-15H,1-2H3,(H2,31,35,36)", "smiles": "Cc1ccc(cc1)c2cc(c3c(nn(c4ccc(cc4)S(=O)(=O)N)c3n2)c5ccc(C)cc5)C(F)(F)F"}, {"compound_id": 3237098, "pref_name": "ENESTEBOL", "inchikey": "GJQNVZCFTITYHN-PJUXVIGCSA-N", "inchi": "InChI=1S/C20H28O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-15,23H,4-7,10-11H2,1-3H3/t12-,13+,14+,15?,18-,19+,20?/m1/s1", "smiles": "CC1(O)CC[C@H]2[C@@H]3CCC4=C(O)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3203432, "pref_name": "PAHUTOXIN", "inchikey": "NJEOXMPQOCEVAI-FTBISJDPSA-M", "inchi": "InChI=1S/C23H46NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(28-21(2)25)20-23(26)27-19-18-24(3,4)5;/h22H,6-20H2,1-5H3;1H/q+1;/p-1/t22-;/m0./s1", "smiles": "[Cl-].CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(C)=O"}, {"compound_id": 3433377, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 2,2-DIMETHYLBUTANOATE", "inchikey": "YXLVNPGVBLEWAQ-FQCKLJBTSA-N", "inchi": "InChI=1S/C47H72O12/c1-12-26(3)40-29(6)19-20-46(59-40)24-34-22-33(58-46)18-17-28(5)39(56-37-23-36(52-11)41(31(8)54-37)57-44(50)45(9,10)13-2)27(4)15-14-16-32-25-53-42-38(48)30(7)21-35(43(49)55-34)47(32,42)51/h14-17,21,26-27,29,31,33-42,48,51H,12-13,18-20,22-25H2,1-11H3/b15-14+,28-17+,32-16+/t26?,27-,29-,31-,33+,34-,35-,36-,37-,38+,39-,40+,41-,42+,46+,47+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)C(C)(C)CC)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3219907, "pref_name": "9-PHENANTHROL", "inchikey": "DZKIUEHLEXLYKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H", "smiles": "C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O"}, {"compound_id": 3218878, "pref_name": "ZINC DILACTATE", "inchikey": "CANRESZKMUPMAE-UHFFFAOYSA-L", "smiles": "[Zn+2].CC(O)C([O-])=O.CC(O)C([O-])=O"}, {"compound_id": 3237380, "pref_name": "ETHANONE, 1-(2,5-DIHYDROXYPHENYL)-", "inchikey": "WLDWSGZHNBANIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-5(9)7-4-6(10)2-3-8(7)11/h2-4,10-11H,1H3", "smiles": "CC(=O)c1c(O)ccc(O)c1"}, {"compound_id": 3195532, "pref_name": "ACETIC ACID, IODO-, 4-NITROPHENYL ESTER", "inchikey": "GERXSZLDSOPHJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6INO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2", "smiles": "[O-][N+](=O)c1ccc(OC(=O)CI)cc1"}, {"compound_id": 3262471, "pref_name": "2-(N-CYCLOHEXYL-4-(2,2-DICYANOVINYL)-3-METHYLANILINO)ETHYL CARBANILATE", "inchikey": "WEIWQJRQSLNRJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N4O2/c1-20-16-25(13-12-22(20)17-21(18-27)19-28)30(24-10-6-3-7-11-24)14-15-32-26(31)29-23-8-4-2-5-9-23/h2,4-5,8-9,12-13,16-17,24H,3,6-7,10-11,14-15H2,1H3,(H,29,31)", "smiles": "Cc1c(C=C(C#N)C#N)ccc(c1)N(CCOC(=O)Nc1ccccc1)C1CCCCC1"}, {"compound_id": 3218071, "pref_name": "1,4-NAPHTHALENEDIOL", "inchikey": "PCILLCXFKWDRMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H", "smiles": "Oc1c2ccccc2c(O)cc1"}, {"compound_id": 3195013, "pref_name": "SODIUM ?-(CHLOROACETAMIDO)[4-[[4-(CYCLOHEXYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]AMINO]PHENOXY]XYLENESULPHONATE", "inchikey": "YWLMXTSXYSGERY-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H34ClN3O7S/c1-21-30(48(44,45)46)18-11-22(20-38-31(41)19-37)36(21)47-25-14-12-24(13-15-25)40-29-17-16-28(39-23-7-3-2-4-8-23)32-33(29)35(43)27-10-6-5-9-26(27)34(32)42/h5-6,9-18,23,39-40H,2-4,7-8,19-20H2,1H3,(H,38,41)(H,44,45,46)", "smiles": "[Na+].Cc1c(Oc2ccc(Nc3ccc(NC4CCCCC4)c5C(=O)c6ccccc6C(=O)c35)cc2)c(CNC(=O)CCl)ccc1[S]([O-])(=O)=O"}, {"compound_id": 3231150, "pref_name": "N-HYDROXYURETHANE", "inchikey": "VGEWEGHHYWGXGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO3/c1-2-7-3(5)4-6/h6H,2H2,1H3,(H,4,5)", "smiles": "CCOC(=O)NO"}, {"compound_id": 3441269, "pref_name": "3-(ALLYLOXY)-2-(4-CHLORO-5-(3-CHLOROBENZYLOXY)-2-FLUOROPHENYL)-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "MOTITAPCCORKAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22Cl2FNO3/c1-2-10-30-24-18-9-4-3-8-17(18)23(29)28(24)21-13-22(19(26)12-20(21)27)31-14-15-6-5-7-16(25)11-15/h2,5-7,11-13,24H,1,3-4,8-10,14H2", "smiles": "Fc1cc(Cl)c(OCc2cccc(Cl)c2)cc1N3C(OCC=C)C4=C(CCCC4)C3=O"}, {"compound_id": 3452806, "pref_name": "(E)-2,6-DI-TERT-BUTYL-4-(1-(4-(METHYLSULFONYL)PHENYL)-1-PHENYLHEX-1-EN-2-YL)PHENOL", "inchikey": "JALMHNAARBTBQN-IKPAITLHSA-N", "inchi": "InChI=1S/C33H42O3S/c1-9-10-16-27(25-21-28(32(2,3)4)31(34)29(22-25)33(5,6)7)30(23-14-12-11-13-15-23)24-17-19-26(20-18-24)37(8,35)36/h11-15,17-22,34H,9-10,16H2,1-8H3/b30-27-", "smiles": "CCCC\\C(=C(/c1ccccc1)\\c2ccc(cc2)S(=O)(=O)C)\\c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3223766, "pref_name": "1-METHYL-2-[(1-OXOALLYL)OXY]ETHYL ACETOACETATE", "inchikey": "NGZDFOYYIXAAPC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O5/c1-4-9(12)14-6-8(3)15-10(13)5-7(2)11/h4,8H,1,5-6H2,2-3H3", "smiles": "O=C(OCC(OC(=O)CC(=O)C)C)C=C"}, {"compound_id": 3449115, "pref_name": "PHENYL 4-FLUOROPHENYLCARBAMATE", "inchikey": "HPTSKLCBWCZHAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10FNO2/c14-10-6-8-11(9-7-10)15-13(16)17-12-4-2-1-3-5-12/h1-9H,(H,15,16)", "smiles": "Fc1ccc(NC(=O)Oc2ccccc2)cc1"}, {"compound_id": 3235555, "pref_name": "DIPENTYL SULFOSUCCINATE", "inchikey": "CBCQTCPKFYFJEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O7S/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2/h12H,3-11H2,1-2H3,(H,17,18,19)", "smiles": "[Na+].CCCCCOC(=O)CC(C(=O)OCCCCC)[S]([O-])(=O)=O"}, {"compound_id": 3253483, "pref_name": "SCILLAREN A", "inchikey": "KKOLMSSIDZXPLS-VSQYVSJXSA-N", "inchi": "InChI=1/C36H52O13/c1-17-26(39)27(40)29(42)32(46-17)49-31-24(15-37)48-33(30(43)28(31)41)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3", "smiles": "O=C1OC=C(C=C1)C2CCC3(O)C4CCC5=CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC23C"}, {"compound_id": 3253954, "pref_name": "3-METHYLPENTYL ACETATE", "inchikey": "NFYJZIICTJCGOR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-4-7(2)5-6-10-8(3)9/h7H,4-6H2,1-3H3", "smiles": "O=C(OCCC(C)CC)C"}, {"compound_id": 3219173, "pref_name": "1H-INDENE, 2,3-DIHYDRO-1,1,3,3,5-PENTAMETHYL-", "inchikey": "NNXHDILUOAXSPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20/c1-10-6-7-11-12(8-10)14(4,5)9-13(11,2)3/h6-8H,9H2,1-5H3", "smiles": "Cc1ccc2c(c1)C(C)(C)CC2(C)C"}, {"compound_id": 3252208, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONOBUTYL ESTER", "inchikey": "UTOVMEACOLCUCK-PLNGDYQASA-N", "inchi": "InChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4-", "smiles": "CCCCOC(=O)C=C/C(O)=O"}, {"compound_id": 3233616, "pref_name": "DISODIUM 2-[[2,6-DIHYDROXY-3-[(3-SULPHONATOPHENYL)AZO]PHENYL]AZO]BENZOATE", "inchikey": "ZXFKCQUTSGZZSW-UHFFFAOYSA-L", "inchi": "InChI=1/C19H14N4O7S.2Na/c24-16-9-8-15(22-20-11-4-3-5-12(10-11)31(28,29)30)18(25)17(16)23-21-14-7-2-1-6-13(14)19(26)27;;/h1-10,24-25H,(H,26,27)(H,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C=1C=CC=CC1N=NC=2C(O)=CC=C(N=NC3=CC=CC(=C3)S(=O)(=O)[O-])C2O"}, {"compound_id": 3437037, "pref_name": "7H-3-PROPYL-6-PHENYL-7-PROPOXY-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "VPDNUJYUSDBQLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4OS/c1-3-8-13-17-18-16-20(13)19-14(12-9-6-5-7-10-12)15(22-16)21-11-4-2/h5-7,9-10,15H,3-4,8,11H2,1-2H3", "smiles": "CCCOC1Sc2nnc(CCC)n2N=C1c3ccccc3"}, {"compound_id": 3223529, "pref_name": "TOCOFIBRATE", "inchikey": "VPRFDABTJNLKKR-XHZSPPMBSA-N", "inchi": "InChI=1S/C39H59ClO4/c1-26(2)14-11-15-27(3)16-12-17-28(4)18-13-24-39(10)25-23-34-31(7)35(29(5)30(6)36(34)44-39)42-37(41)38(8,9)43-33-21-19-32(40)20-22-33/h19-22,26-28H,11-18,23-25H2,1-10H3/t27-,28-,39-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C(C)(C)Oc3ccc(Cl)cc3)c(C)c(C)c2O1"}, {"compound_id": 3458132, "pref_name": "1,1'-(3,3'-(4-BENZYL-5-HYDROXY-2-OXO-6-PHENETHYLDIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)BIS(3,1-PHENYLENE))DIETHANONE", "inchikey": "PRIFHIRAJRKFRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H38N2O4/c1-26(40)32-17-9-15-30(21-32)24-38-34(20-19-28-11-5-3-6-12-28)36(42)35(23-29-13-7-4-8-14-29)39(37(38)43)25-31-16-10-18-33(22-31)27(2)41/h3-18,21-22,34-36,42H,19-20,23-25H2,1-2H3", "smiles": "CC(=O)c1cccc(CN2C(CCc3ccccc3)C(O)C(Cc4ccccc4)N(Cc5cccc(c5)C(=O)C)C2=O)c1"}, {"compound_id": 3444932, "pref_name": "4-(2-(CYANOMETHYL)-5-(4-FLUOROPHENYL)-8,8-DIMETHYL-4,6-DIOXO-3,4,6,7,8,9-HEXAHYDROPYRIMIDO[4,5-B]QUINOLIN-10(5H)-YL)BENZENESULFONAMIDE", "inchikey": "LDKAKRDAYNOKEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24FN5O4S/c1-27(2)13-19-23(20(34)14-27)22(15-3-5-16(28)6-4-15)24-25(31-21(11-12-29)32-26(24)35)33(19)17-7-9-18(10-8-17)38(30,36)37/h3-10,22H,11,13-14H2,1-2H3,(H2,30,36,37)(H,31,32,35)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C3=C(C2c4ccc(F)cc4)C(=O)NC(=N3)CC#N)c5ccc(cc5)S(=O)(=O)N"}, {"compound_id": 3435122, "pref_name": "2,3-BIS(3,4-DIMETHOXYPHENYL)ACRYLIC ACID", "inchikey": "LRQNEBDGXKAKHW-NTEUORMPSA-N", "inchi": "InChI=1S/C19H20O6/c1-22-15-7-5-12(10-17(15)24-3)9-14(19(20)21)13-6-8-16(23-2)18(11-13)25-4/h5-11H,1-4H3,(H,20,21)/b14-9+", "smiles": "COc1ccc(\\C=C(\\C(=O)O)/c2ccc(OC)c(OC)c2)cc1OC"}, {"compound_id": 2319430, "pref_name": "LEVAMLODIPINE", "inchikey": "HTIQEAQVCYTUBX-KRWDZBQOSA-N", "inchi": "InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1", "smiles": "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl"}, {"compound_id": 3262180, "pref_name": "ETHYL 1-(3-OXO-3-PHENYLPROPYL)-4-PHENYLPIPERIDINE-4-CARBOXYLATE", "inchikey": "NCYHUVAPYMVPKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3", "smiles": "CCOC(=O)C1(CCN(CCC(=O)c2ccccc2)CC1)c1ccccc1"}, {"compound_id": 3458447, "pref_name": "TERT-BUTYL{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)BENZYL]-2-OXOETHYL}CARBAMATE", "inchikey": "LRXWMSQZNPFGMU-UEWDXFNNSA-N", "inchi": "InChI=1S/C17H23N3O6S/c1-17(2,3)26-16(23)19-12(15(18)22)8-10-4-6-11(7-5-10)13-9-14(21)20-27(13,24)25/h4-7,12-13H,8-9H2,1-3H3,(H2,18,22)(H,19,23)(H,20,21)/t12-,13?/m0/s1", "smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)C2CC(=O)NS2(=O)=O)C(=O)N"}, {"compound_id": 3209310, "pref_name": "DETANOSAL", "inchikey": "QXNKAUNWERFBBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO3/c1-3-14(4-2)9-10-17-13(16)11-7-5-6-8-12(11)15/h5-8,15H,3-4,9-10H2,1-2H3", "smiles": "CCN(CC)CCOC(=O)c1ccccc1O"}, {"compound_id": 3252368, "pref_name": "2,5-DINITROTOLUENE", "inchikey": "KZBOXYKTSUUBTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3", "smiles": "Cc1cc(ccc1N(=O)=O)N(=O)=O"}, {"compound_id": 3200888, "pref_name": "2,5-BIS(TERT-BUTYLPEROXY)-2,5-DIMETHYL-3-HEXYNE", "inchikey": "ODBCKCWTWALFKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h1-10H3", "smiles": "CC(C)(C)OOC(C)(C)C#CC(C)(C)OOC(C)(C)C"}, {"compound_id": 3439860, "pref_name": "4-PHENYL-5-(P-CHLOROPHENYL)-2,[4-(PIPERIDINO)-2-BUTYNYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "VWYWZFMHGUOHBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23ClN4O/c24-20-13-11-19(12-14-20)22-25-27(18-8-7-17-26-15-5-2-6-16-26)23(29)28(22)21-9-3-1-4-10-21/h1,3-4,9-14H,2,5-6,15-18H2", "smiles": "Clc1ccc(cc1)C2=NN(CC#CCN3CCCCC3)C(=O)N2c4ccccc4"}, {"compound_id": 3250816, "pref_name": "(S)-(-)-ALPHA-METHOXYPHENYLACETIC ACID", "inchikey": "DIWVBIXQCNRCFE-QMMMGPOBSA-N", "inchi": "InChI=1/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)", "smiles": "CO[C@H](C(=O)O)c1ccccc1"}, {"compound_id": 3445981, "pref_name": "N'-(4-METHOXYBENZYLIDENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "DVIWRSANQGESCC-FYJGNVAPSA-N", "inchi": "InChI=1S/C20H18N2O3/c1-24-17-11-9-15(10-12-17)13-21-22-20(23)14-25-19-8-4-6-16-5-2-3-7-18(16)19/h2-13H,14H2,1H3,(H,22,23)/b21-13+", "smiles": "COc1ccc(\\C=N\\NC(=O)COc2cccc3ccccc23)cc1"}, {"compound_id": 3239650, "pref_name": "[3-(DODECANOYLAMINO)PROPYL](HYDROXY)DIMETHYLAMMONIUM", "inchikey": "JNGWKQJZIUZUPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h4-16H2,1-3H3,(H,18,20)", "smiles": "CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]"}, {"compound_id": 3211476, "pref_name": "2-ETHYLHEXANOYL CHLORIDE", "inchikey": "WFSGQBNCVASPMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15ClO/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3", "smiles": "CCCCC(CC)C(Cl)=O"}, {"compound_id": 3208985, "pref_name": "NAPHTHALENE, BUTYL-", "inchikey": "URGSMJLDEFDWNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16/c1-2-3-7-12-9-6-10-13-8-4-5-11-14(12)13/h4-6,8-11H,2-3,7H2,1H3", "smiles": "CCCCc1cccc2ccccc12"}, {"compound_id": 3242168, "pref_name": "(R)-MIANSERIN, N-OXIDE", "inchikey": "VVDXWJOYXVNLLQ-LROBGIAVSA-N", "inchi": "InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3/t18-,20?/m0/s1", "smiles": "CN1(=O)CCN2c3ccccc3Cc3ccccc3[C@@H]2C1"}, {"compound_id": 3232792, "pref_name": "PENTASODIUM PENTAHYDROGEN [[(PHOSPHONATOMETHYL)IMINO]BIS[ETHANE-2,1-DIYLNITRILOBIS(METHYLENE)]]TETRAKISPHOSPHONATE", "inchikey": "DUYCTCQXNHFCSJ-UHFFFAOYSA-I", "inchi": "InChI=1S/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/p-5", "smiles": "C(CN(CCN(CP(=O)(O)[O-])CP(=O)(O)[O-])CP(=O)(O)[O-])N(CP(=O)(O)[O-])CP(=O)(O)[O-]"}, {"compound_id": 3235933, "pref_name": "6-AMINO-4-CHLORO-1-PHENOL-2-SULFONIC ACID", "inchikey": "YCTAOQGPWNTYJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,8H2,(H,10,11,12)", "smiles": "Nc1cc(Cl)cc(c1O)S(O)(=O)=O"}, {"compound_id": 2124087, "pref_name": "GANCICLOVIR", "inchikey": "IRSCQMHQWWYFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)", "smiles": "Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1"}, {"compound_id": 3445210, "pref_name": "N'-(2-CHLORO-6-METHYLQUINOLIN-3-YL)METHYLIDENE-4-HYDROXY-2-METHYL-2H-1,2-BENZOTHIAZINE-3-CARBOHYDRAZIDE1,1-DIOXIDE", "inchikey": "RPRWSUUZDNPJOS-FOKLQQMPSA-N", "inchi": "InChI=1S/C21H17ClN4O4S/c1-12-7-8-16-13(9-12)10-14(20(22)24-16)11-23-25-21(28)18-19(27)15-5-3-4-6-17(15)31(29,30)26(18)2/h3-11,27H,1-2H3,(H,25,28)/b23-11+", "smiles": "CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)N\\N=C\\c3cc4cc(C)ccc4nc3Cl"}, {"compound_id": 3260809, "pref_name": "N-(2-CYANOETHYL)GLYCINE", "inchikey": "KZUBZCHAWPDYQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O2/c6-2-1-3-7-4-5(8)9/h7H,1,3-4H2,(H,8,9)", "smiles": "OC(=O)CNCCC#N"}, {"compound_id": 3199705, "pref_name": "5-BROMO-2-(5-BROMO-4-CHLORO-1,3-DIHYDRO-3-OXO-2H-INDOL-2-YLIDENE)-4-CHLORO-1,2-DIHYDRO-3H-INDOL-3-ONE", "inchikey": "FPVYDTKAOGFJJT-UHFFFAOYSA-N", "inchi": "InChI=1/C16H6Br2Cl2N2O2/c17-5-1-3-7-9(11(5)19)15(23)13(21-7)14-16(24)10-8(22-14)4-2-6(18)12(10)20/h1-4,21-22H", "smiles": "O=C1C(NC2=CC=C(Br)C(Cl)=C12)=C3NC4=CC=C(Br)C(Cl)=C4C3=O"}, {"compound_id": 3458234, "pref_name": "ROTUNDUSIDE A", "inchikey": "VXHUULJXCJIBPW-HPZNVPONSA-N", "inchi": "InChI=1S/C34H46O21/c1-47-28(44)14-8-51-31(21-13(14)3-4-34(21,46)11-37)55-33-27(43)25(41)23(39)18(53-33)10-49-16-5-12(6-35)19-20(16)15(29(45)48-2)9-50-30(19)54-32-26(42)24(40)22(38)17(7-36)52-32/h3-5,8-9,13,16-27,30-33,35-43,46H,6-7,10-11H2,1-2H3/t13-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27-,30+,31+,32+,33+,34+/m1/s1", "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3C=C(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C([C@@H]34)C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)[C@H]6[C@@H]1C=C[C@]6(O)CO"}, {"compound_id": 3231643, "pref_name": "2-(3-HYDROXYPROPYL)-6-((3-HYDROXYPROPYL)AMINO)-1H-BENZ(DE)ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "WPQGAQRPOWJJGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O4/c21-10-2-8-19-15-7-6-14-16-12(15)4-1-5-13(16)17(23)20(18(14)24)9-3-11-22/h1,4-7,19,21-22H,2-3,8-11H2", "smiles": "OCCCNc1ccc2c(=O)n(CCCO)c(=O)c3c2c1ccc3"}, {"compound_id": 3450018, "pref_name": "N-4-(PHENYL PHENYL ETHER)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "UUCQFIMSPLYEIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO3S/c21-14-8-11-17(18(22)12-14)19(24)20-13-6-9-16(10-7-13)23-15-4-2-1-3-5-15/h1-12,21-22H,(H,20,24)", "smiles": "Oc1ccc(C(=S)Nc2ccc(Oc3ccccc3)cc2)c(O)c1"}, {"compound_id": 3447292, "pref_name": "3-((2S,3R,4S,6S)-3,4-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-4-HYDROXY-6-(3-HYDROXY-8-(HYDROXYMETHYL)-2,6,10,12-TETRAMETHYLOCTADECAN-2-YL)-2H-PYRAN-2-ONE", "inchikey": "JPURUHIWNATIEH-IWBVTJPSSA-N", "inchi": "InChI=1S/C34H60O9/c1-7-8-9-10-11-21(2)14-23(4)16-24(19-35)15-22(3)12-13-28(39)34(5,6)29-18-26(37)30(33(41)43-29)32-31(40)27(38)17-25(20-36)42-32/h18,21-25,27-28,31-32,35-40H,7-17,19-20H2,1-6H3/t21?,22?,23?,24?,25-,27-,28?,31+,32-/m0/s1", "smiles": "CCCCCCC(C)CC(C)CC(CO)CC(C)CCC(O)C(C)(C)C1=CC(=C([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)C(=O)O1)O"}, {"compound_id": 3252794, "pref_name": "2,3,4,5,6-PENTAMETHYLBENZYL ALCOHOL", "inchikey": "CMBCAWNOBIGGTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h13H,6H2,1-5H3", "smiles": "Cc1c(C)c(C)c(CO)c(C)c1C"}, {"compound_id": 3250422, "pref_name": "2,2-DIFLUORO-2H-1,3-BENZODIOXOLE-4-CARBALDEHYDE", "inchikey": "NIBFJPXGNVPNHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F2O3/c9-8(10)12-6-3-1-2-5(4-11)7(6)13-8/h1-4H", "smiles": "FC1(F)Oc2cccc(C=O)c2O1"}, {"compound_id": 3212433, "pref_name": "BENZYL 3-AMINOPYRAZINECARBOXYLATE", "inchikey": "VXRGDNBJXWLGIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O2/c13-11-10(14-6-7-15-11)12(16)17-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,15)", "smiles": "Nc1nccnc1C(=O)OCc1ccccc1"}, {"compound_id": 3438357, "pref_name": "(2R)-4-METHYL-2,10-DIPHENYL-8-(TRIFLUOROMETHYL)-4-VINYL-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-B]INDAZOLE-7-CARBONITRILE", "inchikey": "DQGRVIRXEXGNLJ-FPSALIRRSA-N", "inchi": "InChI=1S/C27H21F3N4/c1-3-26(2)15-22(18-12-8-5-9-13-18)32-25-23-19(17-10-6-4-7-11-17)14-21(27(28,29)30)20(16-31)24(23)33-34(25)26/h3-14,22,32H,1,15H2,2H3/t22-,26?/m1/s1", "smiles": "CC1(C[C@@H](Nc2c3c(cc(c(C#N)c3nn12)C(F)(F)F)c4ccccc4)c5ccccc5)C=C"}, {"compound_id": 3458573, "pref_name": "6-(3,5-DICHLOROPHENYLTHIO)-1-(2-HYDROXYETHOXY)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "MANOMBXRIKYFKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12Cl2N2O4S/c1-7-11(19)16-13(20)17(21-3-2-18)12(7)22-10-5-8(14)4-9(15)6-10/h4-6,18H,2-3H2,1H3,(H,16,19,20)", "smiles": "CC1=C(Sc2cc(Cl)cc(Cl)c2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3452989, "pref_name": "N-(6-ETHOXY-BENZOTHIAZOL-2-YL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "ARNWLZHXMQYQHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N4O5S2/c1-2-29-13-7-8-15-17(10-13)33-21(23-15)24-18(27)11-32-22-26-25-19(31-22)14-9-12-5-3-4-6-16(12)30-20(14)28/h3-10H,2,11H2,1H3,(H,23,24,27)", "smiles": "CCOc1ccc2nc(NC(=O)CSc3oc(nn3)C4=Cc5ccccc5OC4=O)sc2c1"}, {"compound_id": 3215867, "pref_name": "4-METHYLHEPTANE", "inchikey": "CHBAWFGIXDBEBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3", "smiles": "CCCC(C)CCC"}, {"compound_id": 3439887, "pref_name": "(2E)-1-(5-BROMOTHIOPHEN-2-YL)-3-(4-PIPERIDIN-1-YLPHENYL)PROP-2-EN-1-ONE", "inchikey": "WYHGOGPNNCCPDD-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H18BrNOS/c19-18-11-10-17(22-18)16(21)9-6-14-4-7-15(8-5-14)20-12-2-1-3-13-20/h4-11H,1-3,12-13H2/b9-6+", "smiles": "Brc1ccc(s1)C(=O)\\C=C\\c2ccc(cc2)N3CCCCC3"}, {"compound_id": 3241450, "pref_name": "SORDARIN", "inchikey": "OGGVRVMISBQNMQ-YPBSLCSMSA-N", "inchi": "InChI=1S/C27H40O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h8,11,13-18,20-23,29-30H,6-7,9-10,12H2,1-5H3,(H,31,32)/t14-,15-,16+,17-,18-,20+,21+,22-,23-,25+,26+,27+/m1/s1", "smiles": "C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O"}, {"compound_id": 3240268, "pref_name": "2-METHYL-2-VINYLOXIRANE", "inchikey": "FVCDMHWSPLRYAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-3-5(2)4-6-5/h3H,1,4H2,2H3", "smiles": "CC1(CO1)C=C"}, {"compound_id": 3225594, "pref_name": "O-(2-ETHYLHEXYL) O-(2-METHYLPROPYL) HYDROGEN PHOSPHORODITHIOATE", "inchikey": "MMNHBJSAJAQAQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27O2PS2/c1-5-7-8-12(6-2)10-14-15(16,17)13-9-11(3)4/h11-12H,5-10H2,1-4H3,(H,16,17)", "smiles": "CCCCC(CC)COP(S)(=S)OCC(C)C"}, {"compound_id": 3237132, "pref_name": "1-BROMO-4-(1-METHYLPROPYL)BENZENE", "inchikey": "DGZQEAKNZXNTNL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13Br/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8H,3H2,1-2H3", "smiles": "BrC1=CC=C(C=C1)C(C)CC"}, {"compound_id": 3223739, "pref_name": "4'-HYDROXYDICLOFENAC", "inchikey": "KGVXVPRLBMWZLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)", "smiles": "C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl"}, {"compound_id": 2128137, "pref_name": "SARPOGRELATE", "inchikey": "FFYNAVGJSYHHFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)", "smiles": "COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1"}, {"compound_id": 3433215, "pref_name": "O,O-DIMETHYL ALPHA-(2,4-DIFLUOROPHENOXYACETOXY)-3-NITROBENZYLPHOSPHONATE", "inchikey": "XFUQXGZFYAZAFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F2NO8P/c1-25-29(24,26-2)17(11-4-3-5-13(8-11)20(22)23)28-16(21)10-27-15-7-6-12(18)9-14(15)19/h3-9,17H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)cc1F)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3261174, "pref_name": "N-BENZYLOXYCARBONYL-L-PROLINE", "inchikey": "JXGVXCZADZNAMJ-NSHDSACASA-N", "inchi": "InChI=1/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)", "smiles": "OC(=O)[C@@H]1CCCN1C(=O)OCc2ccccc2"}, {"compound_id": 3258496, "pref_name": "1,1-DIMETHOXY-3,7-DIMETHYLOCTA-2,6-DIENE", "inchikey": "ZSKAJFSSXURRGL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3", "smiles": "COC(C=C(C)CCC=C(/C)C)OC"}, {"compound_id": 2125821, "pref_name": "APOMORPHINE", "inchikey": "VMWNQDUVQKEIOC-CYBMUJFWSA-N", "inchi": "InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1", "smiles": "CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3"}, {"compound_id": 3439267, "pref_name": "2-METHOXY-4[(TETRAHYDROFURAN-2-YLMETHYLIMINO)-METHYL]PHENOL", "inchikey": "JLWIRCPZWACGCZ-RIYZIHGNSA-N", "inchi": "InChI=1S/C13H17NO3/c1-16-13-7-10(4-5-12(13)15)8-14-9-11-3-2-6-17-11/h4-5,7-8,11,15H,2-3,6,9H2,1H3/b14-8+", "smiles": "COc1cc(\\C=N\\CC2CCCO2)ccc1O"}, {"compound_id": 3196260, "pref_name": "2,2-DIPHENYLPROPIONONITRILE", "inchikey": "DPVHBXFSKLKYIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N/c1-15(12-16,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3", "smiles": "CC(C#N)(c1ccccc1)c1ccccc1"}, {"compound_id": 3258689, "pref_name": "2,4-DIMETHYLTHIOSEMICARBAZIDE", "inchikey": "YEHMHSRNWIBAEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9N3S/c1-5-3(7)6(2)4/h4H2,1-2H3,(H,5,7)", "smiles": "CNC(=S)N(C)N"}, {"compound_id": 3256693, "pref_name": "FISCALIN C", "inchikey": "VHQZIMAMLQIPDR-KLGADWMXSA-N", "inchi": "InChI=1S/C27H29N5O4/c1-14(2)20-21-28-17-11-7-5-9-15(17)23(34)31(21)19(22(33)29-20)13-27(36)16-10-6-8-12-18(16)32-24(27)30-26(3,4)25(32)35/h5-12,14,19-20,24,30,36H,13H2,1-4H3,(H,29,33)/t19-,20+,24-,27-/m1/s1", "smiles": "CC(C)[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)C[C@@]4([C@@H]5NC(C(=O)N5C6=CC=CC=C64)(C)C)O"}, {"compound_id": 3429662, "pref_name": "TEBUFENOZIDE", "inchikey": "QYPNKSZPJQQLRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C"}, {"compound_id": 3254868, "pref_name": "4,4'-BIS[[4-METHOXY-6-[(2-SULPHOETHYL)AMINO]-S-TRIAZIN-2-YL]AMINO]-2,2'-STILBENE-DISULPHONIC ACID, SODIUM SALT, COMPOUND WITH 2-AMINOETHANESULPHONIC ACID, MONOSODIUM SALT AND DIETHANOLAMINE", "inchikey": "SUTNNMDLTCFVIO-JLTWRGFHSA-I", "inchi": "InChI=1S/C26H30N10O14S4.C4H11NO2.C2H7NO3S.5Na/c1-49-25-33-21(27-9-11-51(37,38)39)31-23(35-25)29-17-7-5-15(19(13-17)53(43,44)45)3-4-16-6-8-18(14-20(16)54(46,47)48)30-24-32-22(34-26(36-24)50-2)28-10-12-52(40,41)42;6-3-1-5-2-4-7;3-1-2-7(4,5)6;;;;;/h3-8,13-14H,9-12H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,27,29,31,33,35)(H2,28,30,32,34,36);5-7H,1-4H2;1-3H2,(H,4,5,6);;;;;/q;;;5*+1/p-5/b4-3+;;;;;;;", "smiles": "COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCCS(=O)(=O)[O-])OC)S(=O)(=O)[O-])S(=O)(=O)[O-])NCCS(=O)(=O)[O-].C(CS(=O)(=O)[O-])N.C(CO)NCCO.[Na+].[Na+].[Na+].[Na+].[Na+]"}, {"compound_id": 3260052, "pref_name": "SEC-HEXADECYLNAPHTHALENE", "inchikey": "YRKSLYAWOBZISP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H40/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23(2)25-22-17-20-24-19-15-16-21-26(24)25/h15-17,19-23H,3-14,18H2,1-2H3/t23-/m1/s1", "smiles": "c1(c2c(cccc2)ccc1)[C@@H](CCCCCCCCCCCCCC)C"}, {"compound_id": 3450268, "pref_name": "4-(2,3-DICHLOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "PLGGGOURBWLMRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2NO/c15-12-7-3-6-11(13(12)16)14-10-5-2-1-4-9(10)8-18-17-14/h1-7H,8H2", "smiles": "Clc1cccc(C2=NOCc3ccccc23)c1Cl"}, {"compound_id": 3224818, "pref_name": "2-(2-ETHYLHEXYLOXY)ETHANOL", "inchikey": "OHJYHAOODFPJOD-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H22O2/c1-3-5-6-10(4-2)9-12-8-7-11/h10-11H,3-9H2,1-2H3/t10-/m0/s1", "smiles": "CCCCC(CC)COCCO"}, {"compound_id": 3442154, "pref_name": "2'-HYDROXYETHYL-4-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]BUTANATE", "inchikey": "MIBGYSCTNXJZIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN5O5/c1-3-24(12-15-6-7-17(20)21-11-15)19-16(25(28)29)13-23(14-22(19)2)8-4-5-18(27)30-10-9-26/h6-7,11,26H,3-5,8-10,12-14H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCCC(=O)OCCO)CN2C)[N+](=O)[O-]"}, {"compound_id": 3242213, "pref_name": "3-(DIMETHYLAMINO)ACRYLALDEHYDE", "inchikey": "RRLMPLDPCKRASL-ONEGZZNKSA-N", "inchi": "InChI=1/C5H9NO/c1-6(2)4-3-5-7/h3-5H,1-2H3", "smiles": "O=CC=CN(C)C"}, {"compound_id": 3249634, "pref_name": "3,7,12-TRIHYDROXYCHOLESTAN-26-OYL-COA", "inchikey": "MNYDLIUNNOCPHG-TUTZYBGQSA-N", "inchi": "InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1", "smiles": "C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C[C@H](O)[C@]45C"}, {"compound_id": 3254010, "pref_name": "2-METHYL-N-OCTADECYL-N-(TETRAHYDRO-2,5-DIOXO-3-FURYL)PROPIONAMIDE", "inchikey": "OHUPFRGAUGZKCY-UHFFFAOYSA-N", "inchi": "InChI=1/C26H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(25(29)22(2)3)23-21-24(28)31-26(23)30/h22-23H,4-21H2,1-3H3", "smiles": "O=C1OC(=O)C(N(C(=O)C(C)C)CCCCCCCCCCCCCCCCCC)C1"}, {"compound_id": 3260148, "pref_name": "LEVOMETHADYL ACETATE", "inchikey": "XBMIVRRWGCYBTQ-AVRDEDQJSA-N", "inchi": "InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1", "smiles": "CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1"}, {"compound_id": 3428978, "pref_name": "9-BUT-3-ENYL-2-FLUORO-8-(3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE ", "inchikey": "IJFPXWXSWQFHGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN5O3/c1-5-6-7-25-14(22-15-17(21)23-19(20)24-18(15)25)10-11-8-12(26-2)16(28-4)13(9-11)27-3/h5,8-9H,1,6-7,10H2,2-4H3,(H2,21,23,24)", "smiles": "COc1cc(Cc2nc3c(N)nc(F)nc3n2CCC=C)cc(OC)c1OC"}, {"compound_id": 3231155, "pref_name": "1,2-EPOXYHEXANE", "inchikey": "WHNBDXQTMPYBAT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3", "smiles": "O1CC1CCCC"}, {"compound_id": 3439560, "pref_name": "4-(2-FURYLMETHYL)-2-[(5-MERCAPTO-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "QUMUWZDSZNLYJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N6O2S/c1-12-20-22(17(24)21(12)10-14-8-5-9-25-14)11-15-18-19-16(26)23(15)13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,19,26)", "smiles": "CC1=NN(Cc2nnc(S)n2c3ccccc3)C(=O)N1Cc4occc4"}, {"compound_id": 3437851, "pref_name": "1-(4-BROMOPHENYL)-4-(N,N-DIBENZYLAMINO)PHTHALAZINE", "inchikey": "WEVQWEIPUVZSSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22BrN3/c29-24-17-15-23(16-18-24)27-25-13-7-8-14-26(25)28(31-30-27)32(19-21-9-3-1-4-10-21)20-22-11-5-2-6-12-22/h1-18H,19-20H2", "smiles": "Brc1ccc(cc1)c2nnc(N(Cc3ccccc3)Cc4ccccc4)c5ccccc25"}, {"compound_id": 3242566, "pref_name": "MECLORALUREA", "inchikey": "BULMIDNYAWYAMZ-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H7Cl3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11)/t2-/m1/s1", "smiles": "CNC(=O)NC(O)C(Cl)(Cl)Cl"}, {"compound_id": 3456437, "pref_name": "3-(4-CHLOROPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "UBJKRXMGRUMFHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClF3OS/c10-6-1-3-7(4-2-6)15-5-8(14)9(11,12)13/h1-4H,5H2", "smiles": "FC(F)(F)C(=O)CSc1ccc(Cl)cc1"}, {"compound_id": 3451546, "pref_name": "SODIUM 3-HYDROXY-6-HYDROXIMINOSTIGMASTANE 3-SULFATE", "inchikey": "DMPVVVAQOAGKKR-QYCPPUERSA-M", "inchi": "InChI=1S/C29H49NO5S.Na/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(30-31)26-16-21(35-36(32,33)34)12-14-29(26,6)25(22)13-15-28(23,24)5;/h8-9,18-26,31H,7,10-17H2,1-6H3,(H,32,33,34);/q;+1/p-1/b9-8+,30-27-;/t19-,20-,21+,22+,23-,24+,25+,26?,28-,29-;/m1./s1", "smiles": "[Na+].CC[C@H](\\C=C\\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C\\C(=N\\O)\\C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-])C(C)C"}, {"compound_id": 3460510, "pref_name": 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"Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3431473, "pref_name": "3-CHLORO-1-(5H-DIBENZ[B,F]AZEPINE-5YL)PROPAN-1-ONE ", "inchikey": "JZNQVXSSQUEJEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClNO/c18-12-11-17(20)19-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)19/h1-10H,11-12H2", "smiles": "ClCCC(=O)N1c2ccccc2C=Cc3ccccc13"}, {"compound_id": 3456556, "pref_name": "(Z)-3-(4-BROMOPHENYLIMINO)HEXAHYDRO-1H-[1,3,4]THIADIAZOLO[3,4-A][1,2]DIAZEPIN-1-ONE", "inchikey": "HFVWAONFQBFRES-QINSGFPZSA-N", "inchi": "InChI=1S/C13H14BrN3OS/c14-10-4-6-11(7-5-10)15-12-16-8-2-1-3-9-17(16)13(18)19-12/h4-7H,1-3,8-9H2/b15-12-", "smiles": "Brc1ccc(cc1)\\N=C\\2/SC(=O)N3CCCCCN23"}, {"compound_id": 3203804, "pref_name": "BENZENAMINE, N-(2-CHLOROETHYL)-N-ETHYL-3-METHYL-", "inchikey": "DLRPOOIAFCOLII-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16ClN/c1-3-13(8-7-12)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3", "smiles": "CCN(CCCl)c1cc(C)ccc1"}, {"compound_id": 3239380, "pref_name": "3-(DIMETHYLAMINO)-2'-HYDROXYCHALCONE", "inchikey": "RNCIXUYJQAYRIM-ZHACJKMWSA-N", "inchi": "InChI=1/C17H17NO2/c1-18(2)14-7-5-6-13(12-14)10-11-17(20)15-8-3-4-9-16(15)19/h3-12,19H,1-2H3", "smiles": "O=C(C=CC1=CC=CC(=C1)N(C)C)C=2C=CC=CC2O"}, {"compound_id": 3210665, "pref_name": "A-[3-(2,2,3-TRIMETHYLCYCLOPENTYL)PROPYL]BENZYL ALCOHOL", "inchikey": "RRRMRASQZQTKRU-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28O/c1-14-12-13-16(18(14,2)3)10-7-11-17(19)15-8-5-4-6-9-15/h4-6,8-9,14,16-17,19H,7,10-13H2,1-3H3", "smiles": "OC(C=1C=CC=CC1)CCCC2CCC(C)C2(C)C"}, {"compound_id": 3445480, "pref_name": "GERANIN D", "inchikey": "MMBACJOZVSORQJ-JBVVMADQSA-N", "inchi": "InChI=1S/C45H34O15/c46-21-7-1-18(2-8-21)39-29(53)15-25-26(50)16-31-35(40(25)56-39)38-34-28(52)17-32-36(41(34)60-45(59-31,43(38)55)20-5-11-23(48)12-6-20)37-33-27(51)13-24(49)14-30(33)57-44(58-32,42(37)54)19-3-9-22(47)10-4-19/h1-14,16-17,29,37-39,42-43,46-55H,15H2/t29-,37+,38+,39+,42-,43+,44-,45+/m0/s1", "smiles": "O[C@H]1Cc2c(O)cc3O[C@@]4(Oc5c([C@@H]([C@H]4O)c3c2O[C@@H]1c6ccc(O)cc6)c(O)cc7O[C@@]8(Oc9cc(O)cc(O)c9[C@@H]([C@@H]8O)c57)c%10ccc(O)cc%10)c%11ccc(O)cc%11"}, {"compound_id": 3440013, "pref_name": "2-[4-(4-BROMOBENZAMIDO)PHENYL]BENZOTHIAZOLE", "inchikey": "ZJZUMZOFGCTXRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13BrN2OS/c21-15-9-5-13(6-10-15)19(24)22-16-11-7-14(8-12-16)20-23-17-3-1-2-4-18(17)25-20/h1-12H,(H,22,24)", "smiles": "Brc1ccc(cc1)C(=O)Nc2ccc(cc2)c3nc4ccccc4s3"}, {"compound_id": 3252191, "pref_name": "N-[(TERT-BUTOXY)CARBONYL]-L-TRYPTOPHAN", "inchikey": "NFVNYBJCJGKVQK-ZDUSSCGKSA-N", "inchi": "InChI=1/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)", "smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O"}, {"compound_id": 3243321, "pref_name": "MERCURY DI(ACETATE)", "inchikey": "BRMYZIKAHFEUFJ-UHFFFAOYSA-L", "inchi": "InChI=1/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2", "smiles": "[Hg+2].CC(=O)[O-].CC(=O)[O-]"}, {"compound_id": 3223035, "pref_name": "4-CHLOROPHENYLACETYL CHLORIDE", "inchikey": "UMQUIRYNOVNYPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2", "smiles": "ClC(=O)Cc1ccc(Cl)cc1"}, {"compound_id": 3448262, "pref_name": "DEHYDROZALUZANIN C", "inchikey": "KNQLJJDOGQIMMT-IMIFBBOLSA-N", "inchi": "InChI=1S/C15H16O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-11,13-14H,1-6H2/t10-,11-,13-,14-/m0/s1", "smiles": "C=C1CC[C@@H]2[C@H](OC(=O)C2=C)[C@@H]3[C@H]1CC(=O)C3=C"}, {"compound_id": 3245351, "pref_name": "N-(2-HYDROXYETHYL)-N-(2-HYDROXYPROPYL)-P-TOLUENESULPHONAMIDE", "inchikey": "WWOVSKZHPUOOJS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19NO4S/c1-10-3-5-12(6-4-10)18(16,17)13(7-8-14)9-11(2)15/h3-6,11,14-15H,7-9H2,1-2H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)C)N(CCO)CC(O)C"}, {"compound_id": 3224381, "pref_name": "PROPANAMIDE, 2-HYDROXY-N-(2-HYDROXYETHYL)-", "inchikey": "RZCHTMXTKQHYDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO3/c1-4(8)5(9)6-2-3-7/h4,7-8H,2-3H2,1H3,(H,6,9)", "smiles": "CC(O)C(=O)NCCO"}, {"compound_id": 3236624, "pref_name": "MEDINOTERB", "inchikey": "LJGZUMNXGLDTFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O5/c1-6-8(12(15)16)5-7(11(2,3)4)10(14)9(6)13(17)18/h5,14H,1-4H3", "smiles": "Cc1c(cc(c(O)c1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O"}, {"compound_id": 3261111, "pref_name": "STA-11C", "inchikey": "VBRFBUFJXGASGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34O5S/c1-2-3-4-6-10-18-13-12-17(9-7-5-8-11-22(23)24)20-15-14-19(16-21(18)20)28(25,26)27/h14-18H,2-13H2,1H3,(H,23,24)(H,25,26,27)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCC(=O)O)CCCCCC"}, {"compound_id": 3223817, "pref_name": "1-(1,3,4,5,6,7-HEXAHYDRO-1,1,5,5-TETRAMETHYL-2H-2,4A-METHANONAPHTHALEN-8-YL)ETHAN-1-ONE", "inchikey": "QXNVTDHRJFBHMW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O/c1-11(18)13-7-8-15(2,3)17-9-6-12(10-17)16(4,5)14(13)17/h12H,6-10H2,1-5H3", "smiles": "O=C(C1=C2C(C)(C)C3CCC2(C3)C(C)(C)CC1)C"}, {"compound_id": 3208803, "pref_name": "1,1'-(METHYLENEBIS(OXY))BIS(2,4,6-TRIBROMOBENZENE)", "inchikey": "FNXLWHARVDGLKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Br6O2/c14-6-1-8(16)12(9(17)2-6)20-5-21-13-10(18)3-7(15)4-11(13)19/h1-4H,5H2", "smiles": "Brc1cc(Br)c(OCOc2c(Br)cc(Br)cc2Br)c(Br)c1"}, {"compound_id": 3238443, "pref_name": "1,1,3,3,6-PENTAMETHYLINDAN-4-OL", "inchikey": "KNNNLBDLVODXDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-9-6-10-12(11(15)7-9)14(4,5)8-13(10,2)3/h6-7,15H,8H2,1-5H3", "smiles": "Cc1cc2c(c(O)c1)C(C)(C)CC2(C)C"}, {"compound_id": 3197702, "pref_name": "HYDROCORTISONE BUTEPRATE", "inchikey": "FOGXJPFPZOHSQS-AYVLZSQQSA-N", "inchi": "InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1", "smiles": "CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC"}, {"compound_id": 3223753, "pref_name": "AMMONIUM HYDROGEN 4-[3-[4-(DIMETHYLAMINO)PHENYL]ALLYLIDENE]-4,5-DIHYDRO-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "JCWQVDRTYMFYBR-ONCSWLTESA-N", "inchi": "InChI=1S/C21H19N3O6S/c1-23(2)15-8-6-14(7-9-15)4-3-5-18-19(21(26)27)22-24(20(18)25)16-10-12-17(13-11-16)31(28,29)30/h3-13H,1-2H3,(H,26,27)(H,28,29,30)/b4-3+,18-5-", "smiles": "[NH4+].CN(C)c1ccc(C=CC=C2/C(=O)N(N=C2C(O)=O)c3ccc(cc3)[S]([O-])(=O)=O)cc1"}, {"compound_id": 3250994, "pref_name": "N-ACETYLCARNOSINE", "inchikey": "BKAYIFDRRZZKNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)", "smiles": "O=C(NCCC(=O)NC(C(=O)O)Cc1cncn1)C"}, {"compound_id": 3437951, "pref_name": "3-(3,4,5-TRIMETHOXYBENZYLIDENE)-2-(3,4,5-TRIMETHOXYPHENYL)CHROMAN-4-ONE", "inchikey": "ZRLNPLZDRIRCHD-YBFXNURJSA-N", "inchi": "InChI=1S/C28H28O8/c1-30-21-12-16(13-22(31-2)27(21)34-5)11-19-25(29)18-9-7-8-10-20(18)36-26(19)17-14-23(32-3)28(35-6)24(15-17)33-4/h7-15,26H,1-6H3/b19-11+", "smiles": "COc1cc(\\C=C/2\\C(Oc3ccccc3C2=O)c4cc(OC)c(OC)c(OC)c4)cc(OC)c1OC"}, {"compound_id": 3437678, "pref_name": "6-[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL THIO)METHYL]-N2-(4-METHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "NBTJWBJOWMYVSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N8OS/c1-34-20-14-12-18(13-15-20)27-24-29-21(28-23(26)30-24)16-35-25-32-31-22(17-8-4-2-5-9-17)33(25)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H3,26,27,28,29,30)", "smiles": "COc1ccc(Nc2nc(N)nc(CSc3nnc(c4ccccc4)n3c5ccccc5)n2)cc1"}, {"compound_id": 3199879, "pref_name": "OCTADECANAMIDE, N-(3-AMINOPROPYL)-", "inchikey": "YTJWICLLALFBPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22/h2-20,22H2,1H3,(H,23,24)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCN"}, {"compound_id": 3225057, "pref_name": "SODIUM 5-[[3-[[5-[[4-[[[4-[(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-2,4-DIHYDROXYPHENYL]AZO]-4-HYDROXYPHENYL]AZO]SALICYLATE", "inchikey": "VSEKOCDXVJGRLR-UHFFFAOYSA-M", "inchi": "InChI=1/C36H27N11O8.Na/c1-18-33(35(53)47-38-18)46-40-22-8-6-20(7-9-22)37-34(52)19-2-4-21(5-3-19)39-43-27-16-28(32(51)17-31(27)50)45-44-26-15-24(11-13-30(26)49)42-41-23-10-12-29(48)25(14-23)36(54)55;/h2-17,33,48-51H,1H3,(H,37,52)(H,47,53)(H,54,55);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C1=CC(N=NC2=CC=C(O)C(N=NC3=CC(N=NC4=CC=C(C=C4)C(=O)NC5=CC=C(N=NC6C(=O)NN=C6C)C=C5)=C(O)C=C3O)=C2)=CC=C1O"}, {"compound_id": 3427465, "pref_name": "1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-4,12-DI(METHYLCARBONYLOXY)-11-OXO-2-PHENYLCARBONYLOXY-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-15-YL 3-(4-AZIDO-2,3,5,6-TETRAFLUOROPHENYLCARBOXAMIDO)-2-HYDROXY-3-PHENYLPROPANOATE ", "inchikey": "XJRGMOMODPUMCV-HSQOPNIHSA-N", "inchi": "InChI=1S/C47H46F4N4O14/c1-20-25(67-43(63)36(59)34(23-13-9-7-10-14-23)53-41(61)28-30(48)32(50)35(54-55-52)33(51)31(28)49)18-47(64)40(68-42(62)24-15-11-8-12-16-24)38-45(6,26(58)17-27-46(38,19-65-27)69-22(3)57)39(60)37(66-21(2)56)29(20)44(47,4)5/h7-16,25-27,34,36-38,40,58-59,64H,17-19H2,1-6H3,(H,53,61)/t25-,26-,27+,34-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6c(F)c(F)c(N=[N+]=[N-])c(F)c6F)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3258193, "pref_name": "HEXANOIC ACID, (2E)-2-HEXEN-1-YL ESTER", "inchikey": "UQPLEMTXCSYMEK-VQHVLOKHSA-N", "inchi": "InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+", "smiles": "CCCCCC(=O)OCC=CCCC"}, {"compound_id": 3207739, "pref_name": "N-(4-DODECYLPHENYL)-3-OXOBUTYRAMIDE", "inchikey": "NRRVZLFVFLROGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)23-22(25)18-19(2)24/h14-17H,3-13,18H2,1-2H3,(H,23,25)", "smiles": "CCCCCCCCCCCCc1ccc(NC(=O)CC(=O)C)cc1"}, {"compound_id": 3193921, "pref_name": "DIHYDRO-2-METHYLTHIOPHEN-3(2H)-ONE", "inchikey": "YMZZPMVKABUEBL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3", "smiles": "O=C1CCSC1C"}, {"compound_id": 3230913, "pref_name": "NITRILOTRIACETIC ACID", "inchikey": "MGFYIUFZLHCRTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)", "smiles": "OC(=O)CN(CC(O)=O)CC(O)=O"}, {"compound_id": 3218590, "pref_name": "SUCCINYL AMP", "inchikey": "OFBHPPMPBOJXRT-VWJPMABRSA-N", "inchi": "InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1", "smiles": "O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O"}, {"compound_id": 3260049, "pref_name": "BENZENE, 1-METHOXY-2-(2-PROPENYLOXY)-", "inchikey": "KWRBXILMRLLABD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-8-12-10-7-5-4-6-9(10)11-2/h3-7H,1,8H2,2H3", "smiles": "COc1ccccc1OCC=C"}, {"compound_id": 3257332, "pref_name": "9,10-DIHYDROANTHRACENE-1,4,9,10-TETROL", "inchikey": "ZIKKFAGENVKXRO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,13-18H", "smiles": "OC1=CC=C(O)C2=C1C(O)C=3C=CC=CC3C2O"}, {"compound_id": 3449247, "pref_name": "4-ACETOXY-3-METHYL-2-[1(E)-1-PROPENYL]QUINOLINE", "inchikey": "UMTROUXCRYZKPI-QPJJXVBHSA-N", "inchi": "InChI=1S/C15H15NO2/c1-4-7-13-10(2)15(18-11(3)17)12-8-5-6-9-14(12)16-13/h4-9H,1-3H3/b7-4+", "smiles": "C\\C=C\\c1nc2ccccc2c(OC(=O)C)c1C"}, {"compound_id": 3207978, "pref_name": "DISODIUM 5-[(4-HYDROXYPHENYL)AZO]-8-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "QBXOCNILGWOLJV-UHFFFAOYSA-L", "inchi": "InChI=1/C28H20N6O9S2.2Na/c35-21-8-5-19(6-9-21)31-32-25-13-14-26(24-16-22(44(38,39)40)10-11-23(24)25)33-30-18-3-1-17(2-4-18)29-27-12-7-20(34(36)37)15-28(27)45(41,42)43;;/h1-16,29,35H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC3=CC=C(N=NC4=CC=C(O)C=C4)C=5C=CC(=CC35)S(=O)(=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3257722, "pref_name": "CDR 2012: 29118-24-9", "inchikey": "CDOOAUSHHFGWSA-OWOJBTEDSA-N", "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+", "smiles": "FC=CC(F)(F)F"}, {"compound_id": 3224397, "pref_name": "2,3,4-TRIHYDROXBENZOPHENONE", "inchikey": "HTQNYBBTZSBWKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H", "smiles": "Oc1ccc(C(=O)c2ccccc2)c(O)c1O"}, {"compound_id": 3241263, "pref_name": "(2S,3S,4S,5R)-6-[3-(2,2-DIBROMOETHENYL)-2,2-DIMETHYLCYCLOPROPANECARBONYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "STYWOSKAMYSBSP-VVRSNZIZSA-N", "inchi": "InChI=1S/C14H18Br2O8/c1-14(2)4(3-5(15)16)6(14)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h3-4,6-10,13,17-19H,1-2H3,(H,20,21)/t4?,6?,7-,8-,9+,10-,13?/m0/s1", "smiles": "CC1(C)C(C=C(Br)Br)C1C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3240560, "pref_name": "2-CHLORO-5-METHYLPYRIDINE", "inchikey": "VXLYOURCUVQYLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClN/c1-5-2-3-6(7)8-4-5/h2-4H,1H3", "smiles": "Cc1ccc(Cl)nc1"}, {"compound_id": 3231340, "pref_name": "CYCLOOCT-4-EN-1-YL PROPIONATE", "inchikey": "GYPGHUSMHOALCO-ARJAWSKDSA-N", "inchi": "InChI=1/C11H18O2/c1-2-11(12)13-10-8-6-4-3-5-7-9-10/h3-4,10H,2,5-9H2,1H3", "smiles": "O=C(OC1CCC=CCCC1)CC"}, {"compound_id": 3443236, "pref_name": "7-(3-(AMINOMETHYL)-3-METHYLPYRROLIDIN-1-YL)-1-CYCLOPROPYL-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "NMAOAATWOQEVEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3/c1-19(10-20)6-7-21(11-19)13-4-5-14-16(8-13)22(12-2-3-12)9-15(17(14)23)18(24)25/h4-5,8-9,12H,2-3,6-7,10-11,20H2,1H3,(H,24,25)", "smiles": "CC1(CN)CCN(C1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O"}, {"compound_id": 3432625, "pref_name": "SID49648696 ", "inchikey": "XQDFJWNEKMFEGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N4O3S/c1-3-5-10-21-18(24)16-14(13-27-15-9-7-8-12-20-15)23-26-17(16)19(25)22-11-6-4-2/h7-9,12H,3-6,10-11,13H2,1-2H3,(H,21,24)(H,22,25)", "smiles": "CCCCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCCCC"}, {"compound_id": 3193402, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(3-METHYL-4-OXO-2-PHENYLCHROMEN-7-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "WFAROJVCARSBGP-ICNUUSJMSA-N", "inchi": "InChI=1S/C22H20O9/c1-10-15(23)13-8-7-12(9-14(13)30-19(10)11-5-3-2-4-6-11)29-22-18(26)16(24)17(25)20(31-22)21(27)28/h2-9,16-18,20,22,24-26H,1H3,(H,27,28)/t16-,17-,18+,20-,22?/m0/s1", "smiles": "Cc1c(=O)c2ccc(cc2oc1c1ccccc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3233924, "pref_name": "4-(METHYLAMINO)-3,5-XYLYL METHYLCARBAMATE", "inchikey": "IDDUHPDQEBAKFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O2/c1-7-5-9(15-11(14)13-4)6-8(2)10(7)12-3/h5-6,12H,1-4H3,(H,13,14)", "smiles": "CNC(=O)OC1=CC(C)=C(NC)C(C)=C1;CNC(=O)Oc1cc(C)c(NC)c(C)c1"}, {"compound_id": 3250760, "pref_name": "3-(2-ACETAMIDOETHYL)-1H-INDOL-5-YL HYDROGEN SULFATE", "inchikey": "UCAJZNVFRVLULS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)", "smiles": "CC(=NCCc1c[nH]c2ccc(cc12)OS(=O)(=O)O)O"}, {"compound_id": 3200135, "pref_name": "NONANEDIOIC ACID, BIS(2-BUTOXYETHYL) ESTER", "inchikey": "LOOYQSKMLPFZQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O6/c1-3-5-14-24-16-18-26-20(22)12-10-8-7-9-11-13-21(23)27-19-17-25-15-6-4-2/h3-19H2,1-2H3", "smiles": "CCCCOCCOC(=O)CCCCCCCC(=O)OCCOCCCC"}, {"compound_id": 3194460, "pref_name": "1,1'-OXYBIS(4-NITROBENZENE)", "inchikey": "MWAGUKZCDDRDCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H", "smiles": "O=N(=O)c1ccc(Oc2ccc(cc2)N(=O)=O)cc1"}, {"compound_id": 3455034, "pref_name": "(-)-TERPINEN-4-OL", "inchikey": "WRYLYDPHFGVWKC-JTQLQIEISA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m0/s1", "smiles": "CC(C)[C@@]1(O)CCC(=CC1)C"}, {"compound_id": 3439392, "pref_name": "3-((DIETHYL AMINO)METHYL)-5,5-DIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "TVOZXYLLSYHHBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O2/c1-3-22(4-2)15-23-18(24)20(21-19(23)25,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3,(H,21,25)", "smiles": "CCN(CC)CN1C(=O)NC(C1=O)(c2ccccc2)c3ccccc3"}, {"compound_id": 3429673, "pref_name": "NECTANDRIN B", "inchikey": "GMXMKSFJQLFOSO-JARDSOJUSA-N", "inchi": "InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20+", "smiles": "COc1cc(ccc1O)[C@@H]2O[C@@H]([C@@H](C)[C@H]2C)c3ccc(O)c(OC)c3"}, {"compound_id": 3244544, "pref_name": "ALPHA-D-GLUCOSE 1,6-BIS(DIHYDROGEN PHOSPHATE)", "inchikey": "RWHOZGRAXYWRNX-VFUOTHLCSA-N", "inchi": "InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1", "smiles": "C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O"}, {"compound_id": 3443595, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(3-NITROPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "SKHWOLJTOONZOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21N5O8S/c33-12-11-31-15-22(26(35)21-14-23(34)24-20(25(21)31)5-2-10-28-24)27(36)29-16-6-8-19(9-7-16)41(39,40)30-17-3-1-4-18(13-17)32(37)38/h1-10,13-15,30,33-34H,11-12H2,(H,29,36)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3cccc(c3)[N+](=O)[O-])C(=O)c4cc(O)c5ncccc5c14"}, {"compound_id": 3449996, "pref_name": "1-HYDROXY-4-MESITYL-2,2-DIMETHYL-5-OXO-2,5-DIHYDRO-1H-PYRROL-3-YL 3,3-DIMETHYLBUTANOATE", "inchikey": "RXIKTFFVDJZAEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29NO4/c1-12-9-13(2)16(14(3)10-12)17-18(21(7,8)22(25)19(17)24)26-15(23)11-20(4,5)6/h9-10,25H,11H2,1-8H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C(C)(C)N(O)C2=O)c(C)c1"}, {"compound_id": 3224449, "pref_name": "4-HYDROXYMETHAMPHETAMINE", "inchikey": "SBUQZKJEOOQSBV-QMMMGPOBSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3/t8-/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)O)NC"}, {"compound_id": 3194703, "pref_name": "ETOLOREX", "inchikey": "DDKKBTHTVWQJQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18ClNO/c1-12(2,14-7-8-15)9-10-3-5-11(13)6-4-10/h3-6,14-15H,7-9H2,1-2H3", "smiles": "CC(C)(Cc1ccc(Cl)cc1)NCCO"}, {"compound_id": 3443156, "pref_name": "(5-(2-CHLOROPHENYL)-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "UESKQQRJTYTMNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN4O/c21-16-6-2-1-5-15(16)19-13-18(17-7-3-4-10-23-17)24-25(19)20(26)14-8-11-22-12-9-14/h1-12,19H,13H2", "smiles": "Clc1ccccc1C2CC(=NN2C(=O)c3ccncc3)c4ccccn4"}, {"compound_id": 3434707, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(1-(3-HYDROXYPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "SCORCFTZFHCEEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN4O3S/c1-12(2)24-21(29)20(15-6-5-7-17(28)10-15)27(16-9-8-13(3)18(23)11-16)22(30)19-14(4)31-26-25-19/h5-12,20,28H,1-4H3,(H,24,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3cccc(O)c3"}, {"compound_id": 3206663, "pref_name": "ETHYL 2-(METHYLDITHIO)PROPIONATE", "inchikey": "DZOQRCWJNNRVPT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3", "smiles": "O=C(OCC)C(SSC)C"}, {"compound_id": 3209117, "pref_name": "FLUOROACETONITRILE", "inchikey": "GNFVFPBRMLIKIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2FN/c3-1-2-4/h1H2", "smiles": "FCC#N"}, {"compound_id": 3250128, "pref_name": "PHENOL, 4-[[4-[[4-(2-HYDROXYETHOXY)PHENYL]AZO]-2-METHOXY-5-METHYLPHENYL]AZO]-", "inchikey": "CSYOIBKALOSKGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H22N4O4/c1-15-13-21(26-24-16-3-7-18(28)8-4-16)22(29-2)14-20(15)25-23-17-5-9-19(10-6-17)30-12-11-27/h3-10,13-14,27-28H,11-12H2,1-2H3", "smiles": "OC1=CC=C(N=NC2=CC(=C(N=NC3=CC=C(OCCO)C=C3)C=C2OC)C)C=C1"}, {"compound_id": 3440325, "pref_name": "(E)-METHYL 2-(2-((3-(1-ACETYL-5-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "FLUYTTPEGKKBAV-NLRVBDNBSA-N", "inchi": "InChI=1S/C29H27ClN2O5/c1-19(33)32-28(20-11-13-23(30)14-12-20)16-27(31-32)21-8-6-9-24(15-21)37-17-22-7-4-5-10-25(22)26(18-35-2)29(34)36-3/h4-15,18,28H,16-17H2,1-3H3/b26-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C3=NN(C(C3)c4ccc(Cl)cc4)C(=O)C"}, {"compound_id": 3452706, "pref_name": "1-(4'-O-BETA-D-GLUCOPYRANOSYLOXY-2'-HYDROXYPHENYL)-3-THIENYLPROPANE-1,3-DIONE", "inchikey": "INHRLZYHTNODPB-IQZDNPOKSA-N", "inchi": "InChI=1S/C19H20O9S/c20-8-14-16(24)17(25)18(26)19(28-14)27-9-3-4-10(11(21)6-9)12(22)7-13(23)15-2-1-5-29-15/h1-6,14,16-21,24-26H,7-8H2/t14-,16-,17+,18-,19-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2ccc(C(=O)CC(=O)c3cccs3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3431144, "pref_name": "4-(3-(4-CHLOROPHENYL)THIOUREIDO)-N-(5-METHYLISOXAZOL-3-YL)BENZENESULFONAMIDE ", "inchikey": "XLOTYWDJMRLPBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN4O3S2/c1-11-10-16(21-25-11)22-27(23,24)15-8-6-14(7-9-15)20-17(26)19-13-4-2-12(18)3-5-13/h2-10H,1H3,(H,21,22)(H2,19,20,26)", "smiles": "Cc1onc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)c1"}, {"compound_id": 3221209, "pref_name": "AMASTATIN", "inchikey": "QFAADIRHLBXJJS-ZAZJUGBXSA-N", "inchi": "InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1", "smiles": "CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N"}, {"compound_id": 3210827, "pref_name": "N-METHYL-N-(4-NITROPHENYL)ACETAMIDE", "inchikey": "DKZFYTVXALXRSH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10N2O3/c1-7(12)10(2)8-3-5-9(6-4-8)11(13)14/h3-6H,1-2H3", "smiles": "O=C(N(C1=CC=C(C=C1)[N+](=O)[O-])C)C"}, {"compound_id": 3208780, "pref_name": "2-PENTANONE, 4-METHYL-, (1,1-DIMETHYLETHYL)HYDRAZONE", "inchikey": "LUFLQNHYECGQNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N2/c1-8(2)7-9(3)11-12-10(4,5)6/h8,12H,7H2,1-6H3/b11-9+", "smiles": "CC(C)C/C(=N/NC(C)(C)C)/C"}, {"compound_id": 3238704, "pref_name": "N-(2-((2-AMINOETHYL)DODECYLAMINO)ETHYL)GLYCINE", "inchikey": "YIRFYEDJJRGBKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-14-21(15-12-19)16-13-20-17-18(22)23/h20H,2-17,19H2,1H3,(H,22,23)", "smiles": "CCCCCCCCCCCCN(CCN)CCNCC(=O)O"}, {"compound_id": 3202765, "pref_name": "CYCLOOCT-4-ENYL ISOBUTYRATE", "inchikey": "WDZBGDCYTPOXNK-ARJAWSKDSA-N", "inchi": "InChI=1/C12H20O2/c1-10(2)12(13)14-11-8-6-4-3-5-7-9-11/h3-4,10-11H,5-9H2,1-2H3", "smiles": "O=C(OC1CCC=CCCC1)C(C)C"}, {"compound_id": 3234395, "pref_name": "PHOSALONE", "inchikey": "IOUNQDKNJZEDEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3", "smiles": "CCOP(=S)(OCC)SCn1c2ccc(Cl)cc2oc1=O"}, {"compound_id": 3240777, "pref_name": "BETA THUJONE", "inchikey": "USMNOWBWPHYOEA-XKSSXDPKSA-N", "inchi": "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1", "smiles": "CC(C)[C@@]12C[C@@H]1[C@H](C)C(=O)C2"}, {"compound_id": 3205385, "pref_name": "2-(HYDROXYMETHYL)ANTHRAQUINONE", "inchikey": "JYKHAJGLEVKEAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2", "smiles": "OCc1ccc2C(=O)c3c(cccc3)C(=O)c2c1"}, {"compound_id": 3202860, "pref_name": "1-DECYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "HRKFLPRNEULGNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2O2/c1-2-3-4-5-6-7-8-9-10-15-11-12(16)14-13(15)17/h2-11H2,1H3,(H,14,16,17)", "smiles": "CCCCCCCCCCN1CC(=O)NC1=O"}, {"compound_id": 3254680, "pref_name": "THIOPHANATE", "inchikey": "YFNCATAIYKQPOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)", "smiles": "CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC"}, {"compound_id": 3455896, "pref_name": "(E)-METHYL 4-CYANO-10,10-DIMETHYL-5,7-DIOXO-2,8-DIOXA-3,6-DIAZAUNDEC-3-EN-11-OATE", "inchikey": "QQRITWLVJNEZAG-VGOFMYFVSA-N", "inchi": "InChI=1S/C11H15N3O6/c1-11(2,9(16)18-3)6-20-10(17)13-8(15)7(5-12)14-19-4/h6H2,1-4H3,(H,13,15,17)/b14-7+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC(=O)OCC(C)(C)C(=O)OC"}, {"compound_id": 3239713, "pref_name": "(2-METHYLPHENYL)THIOUREA", "inchikey": "ACLZYRNSDLQOIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)", "smiles": "Cc1ccccc1NC(=S)N"}, {"compound_id": 3255010, "pref_name": "3-ETHYL-5-(5-PIPERAZIN-1-YLSULFONYL-2-PROPOXYPHENYL)-2-(PYRIDIN-2-YLMETHYL)-6H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE", "inchikey": "JWJCBYZSCDRFEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N7O4S/c1-3-15-37-22-9-8-19(38(35,36)32-13-11-27-12-14-32)16-20(22)25-29-23-21(4-2)33(31-24(23)26(34)30-25)17-18-7-5-6-10-28-18/h5-10,16,27H,3-4,11-15,17H2,1-2H3,(H,29,30,34)", "smiles": "CCCOc1ccc(cc1c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1)S(=O)(=O)N1CCNCC1"}, {"compound_id": 3251340, "pref_name": "[P-[[4-[ETHYL[2-HYDROXY-3-(TRIMETHYLAMMONIO)PROPYL]AMINO]-O-TOLYL]AZO]-\u00df-OXOPHENETHYL]TRIMETHYLAMMONIUM BIS[TETRAFLUOROBORATE(1-)]", "inchikey": "YHUMHXRJQYDDAR-UHFFFAOYSA-N", "inchi": "InChI=1/C26H41N5O2.2BF4/c1-9-29(17-24(32)18-30(3,4)5)23-14-15-25(20(2)16-23)28-27-22-12-10-21(11-13-22)26(33)19-31(6,7)8;2*2-1(3,4)5/h10-16,24,32H,9,17-19H2,1-8H3;;/q+2;2*-1", "smiles": "O=C(C1=CC=C(N=NC2=CC=C(C=C2C)N(CC)CC(O)C[N+](C)(C)C)C=C1)C[N+](C)(C)C.F[B-](F)(F)F.F[B-](F)(F)F"}, {"compound_id": 3251131, "pref_name": "N-(3-AMINOPROPYL)PYRROLIDIN-2-ONE", "inchikey": "HJORCZCMNWLHMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O/c8-4-2-6-9-5-1-3-7(9)10/h1-6,8H2", "smiles": "NCCCN1CCCC1=O"}, {"compound_id": 3243525, "pref_name": "C.I. SOLVENT GREEN 7", "inchikey": "KXXXUIKPSVVSAW-UHFFFAOYSA-K", "inchi": "InChI=1/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3432549, "pref_name": "CHLOROPHACINONE", "inchikey": "UDHXJZHVNHGCEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H", "smiles": "Clc1ccc(cc1)C(C(=O)C2C(=O)c3ccccc3C2=O)c4ccccc4"}, {"compound_id": 3432317, "pref_name": "CLOPYRALID", "inchikey": "HUBANNPOLNYSAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)", "smiles": "OC(=O)c1nc(Cl)ccc1Cl"}, {"compound_id": 3456879, "pref_name": "2-BROMO-6-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)BENZOIC ACID", "inchikey": "UZRCUKLBEOESTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrN2O5/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2cccc(Br)c2C(=O)O)n1"}, {"compound_id": 3246598, "pref_name": "FURAMETPYR", "inchikey": "NRTLIYOWLVMQBO-UHFFFAOYNA-N", "inchi": "InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22)/t10-/m0/s1", "smiles": "CC1OC(C)(C)c2cccc(NC(=O)c3c(Cl)n(C)nc3C)c12"}, {"compound_id": 3259719, "pref_name": "9H-CARBAZOL-3-AMINE (9CI)", "inchikey": "LRSYZHFYNDZXMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,14H,13H2", "smiles": "Nc1ccc2[nH]c3c(cccc3)c2c1"}, {"compound_id": 3198793, "pref_name": "4-TERPHENYL-D14", "inchikey": "XJKSTNDFUHDPQJ-WZAAGXFHSA-N", "inchi": "InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D", "smiles": "c1(c(c(c(c(c1[2H])[2H])c2c(c(c(c(c2[2H])[2H])c3c(c(c(c(c3[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H]"}, {"compound_id": 3228451, "pref_name": "N,N\u2032-BIS(PHENYLMETHYL)HEXANEDIAMIDE", "inchikey": "MFBKELHPKHLNTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O2/c23-19(21-15-17-9-3-1-4-10-17)13-7-8-14-20(24)22-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,21,23)(H,22,24)", "smiles": "O=C(CCCCC(=O)NCC1=CC=CC=C1)NCC1=CC=CC=C1"}, {"compound_id": 2322309, "pref_name": "ETHYL PYRUVATE", "inchikey": "XXRCUYVCPSWGCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3", "smiles": "CCOC(=O)C(C)=O"}, {"compound_id": 3453264, "pref_name": "2-((6-CHLOROPYRIDIN-3-YL)METHOXY)-N,N-DIETHYLBENZAMIDE", "inchikey": "XBAVEIYPUDULDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2O2/c1-3-20(4-2)17(21)14-7-5-6-8-15(14)22-12-13-9-10-16(18)19-11-13/h5-11H,3-4,12H2,1-2H3", "smiles": "CCN(CC)C(=O)c1ccccc1OCc2ccc(Cl)nc2"}, {"compound_id": 2323802, "pref_name": "AZD-8165", "inchikey": "YUHNXUAATAMVKD-PZJWPPBQSA-N", "inchi": "InChI=1S/C23H21ClFN7O4/c1-2-20(33)36-21(14-3-6-17(25)7-4-14)23(35)32-19(9-10-28-32)22(34)26-12-15-11-16(24)5-8-18(15)31-13-27-29-30-31/h3-8,10-11,13,19,21H,2,9,12H2,1H3,(H,26,34)/t19-,21+/m0/s1", "smiles": "CCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1"}, {"compound_id": 3446960, "pref_name": "(+/-)-O-SYN-1-(2-METHYLBENZYLOXY)-2-N-PENTYL-2,3-EPOXYCYCLOPENTANE", "inchikey": "HQZNAWYWOFOMRW-FGTMMUONSA-N", "inchi": "InChI=1S/C18H26O2/c1-3-4-7-12-18-16(10-11-17(18)20-18)19-13-15-9-6-5-8-14(15)2/h5-6,8-9,16-17H,3-4,7,10-13H2,1-2H3/t16-,17+,18-/m1/s1", "smiles": "CCCCC[C@]12O[C@H]1CC[C@H]2OCc3ccccc3C"}, {"compound_id": 3432624, "pref_name": "FLUSILAZOLE", "inchikey": "FQKUGOMFVDPBIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3", "smiles": "C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3"}, {"compound_id": 3229745, "pref_name": "1,2-DICHLORONAPHTHALENE", "inchikey": "MOXLHAPKZWTHEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H", "smiles": "Clc1c(Cl)c2c(cccc2)cc1"}, {"compound_id": 3451049, "pref_name": "(1R,2R,6S,7S,9S,10S,11S,12R,13R,15R)-2,6,9,11,13-PENTAHYDROXY-7,10-DIMETHYL-3-METHYLIDENE-15-(2-PHENYLHYDRAZIN-1-YL)-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "PMWJYPJCDCDOOP-XEVAVSHMSA-N", "inchi": "InChI=1S/C31H39N3O9/c1-17(2)28(39)23(41-22(36)20-12-9-15-32-20)30(40)24(4)16-27(38)25(28,5)31(43-30,34-33-19-10-7-6-8-11-19)29(42-27)21(35)18(3)13-14-26(24,29)37/h6-12,15,17,21,23,32-35,37-40H,3,13-14,16H2,1-2,4-5H3/t21-,23-,24+,25+,26+,27+,28-,29-,30+,31-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(O)O[C@]4(NNc5ccccc5)[C@@]1(C)[C@]6(O)C[C@@]3(C)[C@@]7(O)CCC(=C)[C@@H](O)[C@]47O6"}, {"compound_id": 3239764, "pref_name": "2-OCTYLDODECANOIC ACID", "inchikey": "KUIYXYIWGVFQPD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H40O2/c1-3-5-7-9-11-12-14-16-18-19(20(21)22)17-15-13-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,21,22)", "smiles": "O=C(O)C(CCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3449010, "pref_name": "1-BENZYL-3-((4-CHLOROPHENYL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "FQDRWCVUUHHLKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO2/c20-16-10-8-15(9-11-16)18(22)17-7-4-12-21(19(17)23)13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17-18,22H,4,7,12-13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccc(Cl)cc3"}, {"compound_id": 3443088, "pref_name": "6-METHYL-2-[(4-METHYLENE-5-OXO-2-(4-PHENYLPHENYL)TETRAHYDROFURAN-2-YL)METHYL]-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "ACFZVZBBXLGRFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O4/c1-14-12-22(29-20(14)27,13-25-21(28)23-19(26)15(2)24-25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,1,12-13H2,2H3,(H,23,26,28)", "smiles": "CC1=NN(CC2(CC(=C)C(=O)O2)c3ccc(cc3)c4ccccc4)C(=O)NC1=O"}, {"compound_id": 3220142, "pref_name": "8-HYDROXY-7-[(4-SULPHO-1-NAPHTHYL)AZO]QUINOLINE-5-SULPHONIC ACID", "inchikey": "GNOVKNAMSGDHAT-UHFFFAOYSA-N", "inchi": "InChI=1/C19H13N3O7S2/c23-19-15(10-17(31(27,28)29)13-6-3-9-20-18(13)19)22-21-14-7-8-16(30(24,25)26)12-5-2-1-4-11(12)14/h1-10,23H,(H,24,25,26)(H,27,28,29)", "smiles": "O=S(=O)(O)C1=CC=C(N=NC2=CC(=C3C=CC=NC3=C2O)S(=O)(=O)O)C=4C=CC=CC41"}, {"compound_id": 3208827, "pref_name": "N-ALLYL-N-(2,3-DIBROMOPROPYL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "ONVVCKJTEPAXOV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14Br2N6/c1-2-3-17(5-6(11)4-10)9-15-7(12)14-8(13)16-9/h2,6H,1,3-5H2,(H4,12,13,14,15,16)", "smiles": "BrCC(Br)CN(C=1N=C(N=C(N1)N)N)CC=C"}, {"compound_id": 3438829, "pref_name": "N-(3-AMINOPROPYL)-5-OXO-2,4,5,6-TETRAHYDRO-1H-THIOPYRANO[3,4-C]QUINOLINE-9-CARBOXAMIDE", "inchikey": "PVEQRFQEDRJHID-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O2S/c17-5-1-6-18-15(20)10-2-3-14-12(8-10)11-4-7-22-9-13(11)16(21)19-14/h2-3,8H,1,4-7,9,17H2,(H,18,20)(H,19,21)", "smiles": "NCCCNC(=O)c1ccc2NC(=O)C3=C(CCSC3)c2c1"}, {"compound_id": 3433230, "pref_name": "(DIMETHOXYPHOSPHORYL)(3-NITROPHENYL)METHYL 2-(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "GBSRALRNVGTJCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2NO8P/c1-25-29(24,26-2)17(11-4-3-5-13(8-11)20(22)23)28-16(21)10-27-15-7-6-12(18)9-14(15)19/h3-9,17H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3206336, "pref_name": "CETYLPYRIDINIUM CHLORIDE MONOHYDRATE", "inchikey": "CCOGBEKDJSLMEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H43N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h2-21H2,1H3", "smiles": "O.[Cl-].CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1"}, {"compound_id": 3235956, "pref_name": "5-METHOXY-INDOL-3-ALDEHYDE", "inchikey": "TUWARWGEOHQXCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3", "smiles": "COc1cc2c([nH]cc2C=O)cc1"}, {"compound_id": 3195847, "pref_name": "OCTANAMIDE", "inchikey": "LTHCSWBWNVGEFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H2,9,10)", "smiles": "CCCCCCCC(=O)N"}, {"compound_id": 3454334, "pref_name": "2-CHLORO-N-(1,1-DIMETHYL-2,3-DIHYDRO-1H-INDEN-4-YL)NICOTINAMIDE", "inchikey": "JWAMPRHAFCNLIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN2O/c1-17(2)9-8-11-13(17)6-3-7-14(11)20-16(21)12-5-4-10-19-15(12)18/h3-7,10H,8-9H2,1-2H3,(H,20,21)", "smiles": "CC1(C)CCc2c(NC(=O)c3cccnc3Cl)cccc12"}, {"compound_id": 3238962, "pref_name": "DIDODECYLPHOSPHINIC ACID", "inchikey": "UWJCYVDGGSAERX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51O2P/c1-3-5-7-9-11-13-15-17-19-21-23-27(25,26)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,25,26)", "smiles": "CCCCCCCCCCCCP(=O)(O)CCCCCCCCCCCC"}, {"compound_id": 3201757, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-METHOXY-", "inchikey": "WSPPHHAIMCTKNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO4/c1-20-10-6-9(17)11-12(13(10)16)15(19)8-5-3-2-4-7(8)14(11)18/h2-6,17H,16H2,1H3", "smiles": 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"InChI=1S/C12H8Cl2N2O/c13-9-5-1-3-7-11(9)15-16(17)12-8-4-2-6-10(12)14/h1-8H/b16-15-", "smiles": "Clc1ccccc1[N+](=O)[N-]c1c(Cl)cccc1"}, {"compound_id": 2321611, "pref_name": "Y-39983", "inchikey": "JTVBXQAYBIJXRP-SNVBAGLBSA-N", "inchi": "InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1", "smiles": "C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1"}, {"compound_id": 3211634, "pref_name": "TERT-BUTYL NONANEPEROXOATE", "inchikey": "YSMATABRECEYRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O3/c1-5-6-7-8-9-10-11-12(14)15-16-13(2,3)4/h5-11H2,1-4H3", "smiles": "CCCCCCCCC(=O)OOC(C)(C)C"}, {"compound_id": 3218398, "pref_name": "PROPIONYLLEUCOMYCIN", "inchikey": "VYWWNRMSAPEJLS-MDWYKHENSA-N", "inchi": 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METHANOATE.", "inchikey": "XEYZAKCJAFSLGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h7-11H,4-6H2,1-3H3/t9-,10+,11-/m1/s1", "smiles": "C[C@@H]1CC[C@@H](C(C)C)[C@@H](C1)OC=O"}, {"compound_id": 3447848, "pref_name": "3-(HYDROXY(2-((2-METHOXYETHOXY)METHOXY)PHENYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "IWEZWEINQDMTQU-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H23NO6/c1-12(2)19-10-14(20)16(18(19)22)17(21)13-6-4-5-7-15(13)25-11-24-9-8-23-3/h4-7,12,21H,8-11H2,1-3H3/b17-16-", "smiles": "COCCOCOc1ccccc1\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 2321886, "pref_name": "TRIPARANOL", "inchikey": "SYHDSBBKRLVLFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3", "smiles": "CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1"}, {"compound_id": 3228887, "pref_name": "TRIS(2,3-DICHLOROPROPYL)PHOSPHATE", "inchikey": "JZZBTMVTLBHJHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15Cl6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2", "smiles": "ClCC(Cl)COP(=O)(OCC(Cl)CCl)OCC(Cl)CCl"}, {"compound_id": 3196195, "pref_name": "SPA-4DC", "inchikey": "NJBHOBKMQCLLAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O7S/c13-11(14)6-3-9(7-12(15)16)8-1-4-10(5-2-8)20(17,18)19/h1-2,4-5,9H,3,6-7H2,(H,13,14)(H,15,16)(H,17,18,19)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CC(=O)O)CCC(=O)O"}, {"compound_id": 3454534, "pref_name": "(22R,23R)3ALPHA-AZIDO-22,23-DIHYDROXY-6,7-SECO-5ALPHA-STIGMASTA-6,7-LACTONE", "inchikey": "QBEKIYKXLDMPBH-QMIUMLECSA-N", "inchi": "InChI=1S/C29H49N3O4/c1-7-19(16(2)3)26(34)25(33)17(4)21-8-9-22-20-15-36-27(35)24-14-18(31-32-30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-26,33-34H,7-15H2,1-6H3/t17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,28+,29+/m0/s1", "smiles": "CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)N=[N+]=[N-]"}, {"compound_id": 3200490, "pref_name": "FENPYROXIMATE (Z,E)", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3", "smiles": "CN1N=C(C)C(C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1"}, {"compound_id": 2128331, "pref_name": "TAK-653", "inchikey": "PXJBHEHFVQVDDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3", "smiles": "CC1=CN2CCS(=O)(=O)N=C2C(c2ccc(OC3CCCCC3)cc2)=N1"}, {"compound_id": 3441886, "pref_name": "CIS-FURANOID", "inchikey": "BRHDDEIRQPDPMG-PSASIEDQSA-N", "inchi": "InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1", "smiles": "CC(C)(O)[C@H]1CC[C@](C)(O1)C=C"}, {"compound_id": 3248971, "pref_name": "5-CHLORO-1,3-DIHYDRO-1-(3-HYDROXYPROPYL)-2H-BENZIMIDAZOL-2-ONE", "inchikey": "KWZXVSVGUXKSJY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11ClN2O2/c11-7-2-3-9-8(6-7)12-10(15)13(9)4-1-5-14/h2-3,6,14H,1,4-5H2,(H,12,15)", "smiles": "O=C1NC2=CC(Cl)=CC=C2N1CCCO"}, {"compound_id": 3251653, "pref_name": "2',3,4,4',6'-PENTAHYDROXYCHALCONE", "inchikey": "CRBYNQCDRNZCNX-DUXPYHPUSA-N", "inchi": "InChI=1/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H", "smiles": "O=C(C=CC1=CC=C(O)C(O)=C1)C=2C(O)=CC(O)=CC2O"}, {"compound_id": 3210830, "pref_name": "4-{[(3-CHLORO-4-METHOXYPHENYL)METHYL]AMINO}-2-[(2S)-2-(HYDROXYMETHYL)PYRROLIDIN-1-YL]PYRIMIDINE-5-CARBOXYLIC ACID", "inchikey": "KJYHORVTWSYSQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN4O4/c1-27-15-5-4-11(7-14(15)19)8-20-16-13(17(25)26)9-21-18(22-16)23-6-2-3-12(23)10-24/h4-5,7,9,12,24H,2-3,6,8,10H2,1H3,(H,25,26)(H,20,21,22)", "smiles": "COc1ccc(CNc2nc(ncc2C(O)=O)N2CCCC2CO)cc1Cl"}, {"compound_id": 3453277, "pref_name": "2-(4-CHLOROPHENYL)-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "MJVGCSROTQVURF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN2S2/c1-16(2)12-7-17-13(9-15,18-8-12)10-3-5-11(14)6-4-10/h3-6,12H,7-8H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2ccc(Cl)cc2"}, {"compound_id": 3228412, "pref_name": "1,2,3,4,9-PENTACHLORODIBENZOFURAN", "inchikey": "IQSZNZVZXOFRJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-2-1-3-5-6(4)7-8(14)9(15)10(16)11(17)12(7)18-5/h1-3H", "smiles": "ClC1=C2C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)=CC=C1"}, {"compound_id": 3230320, "pref_name": "6-AMINO-1,2-DIHYDROCHRYSENE-1,2-DIOL", "inchikey": "BDQUGJCOXDENQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO2/c19-16-9-15-11(10-3-1-2-4-13(10)16)5-6-14-12(15)7-8-17(20)18(14)21/h1-9,17-18,20-21H,19H2", "smiles": "c1ccc2c(c1)c1ccc3c(C=CC(C3O)O)c1cc2N"}, {"compound_id": 3452534, "pref_name": "3'-(4-METHYL-PHENYL)-4'-(4-METHOXY-PHENYL)-4'HSPIRO[THIOCHROMENE-3,5'-ISOXAZOL]-4(1H)-ONE", "inchikey": "FPNROPGTFZXYHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21NO3S/c1-16-7-9-18(10-8-16)23-22(17-11-13-19(28-2)14-12-17)25(29-26-23)15-30-21-6-4-3-5-20(21)24(25)27/h3-14,22H,15H2,1-2H3", "smiles": "COc1ccc(cc1)C2C(=NOC23CSc4ccccc4C3=O)c5ccc(C)cc5"}, {"compound_id": 3212912, "pref_name": "4-CHLORO-2-NITROANISOLE", "inchikey": "OSAYFGJUEOYRHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3", "smiles": "COc1ccc(Cl)cc1[N+](=O)[O-]"}, {"compound_id": 3431492, "pref_name": "8-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3-DIMETHYL-7-PHENYL-1H-IMIDAZO[1,2-F]PURINE-2,4(3H,8H)-DIONE ", "inchikey": "IFNDRFYBHSYWBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33N7O3/c1-31-26-25(27(37)32(2)29(31)38)36-20-23(21-10-5-4-6-11-21)35(28(36)30-26)15-9-14-33-16-18-34(19-17-33)22-12-7-8-13-24(22)39-3/h4-8,10-13,20H,9,14-19H2,1-3H3", "smiles": "COc1ccccc1N2CCN(CCCn3c(cn4c5C(=O)N(C)C(=O)N(C)c5nc34)c6ccccc6)CC2"}, {"compound_id": 3241296, "pref_name": "GLYCERIC ACID", "inchikey": "RBNPOMFGQQGHHO-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)", "smiles": "OCC(O)C(=O)O"}, {"compound_id": 3458672, "pref_name": "3-(6-CHLORO-1-THIA-3,4,9-TRIAZA-FLUOREN-2-YL)-2-METHYLTHIAZOLIDIN-4-ONE", "inchikey": "APBFXXJRGYQTDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN4OS2/c1-6-18(10(19)5-20-6)13-17-16-11-8-4-7(14)2-3-9(8)15-12(11)21-13/h2-4,6H,5H2,1H3", "smiles": "CC1SCC(=O)N1c2nnc3c4cc(Cl)ccc4nc3s2"}, {"compound_id": 3214125, "pref_name": "N,N'-(1,6-HEXANEDIYL)BISMETHACRYLAMIDE", "inchikey": "YBKWKURHPIBUEM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24N2O2/c1-11(2)13(17)15-9-7-5-6-8-10-16-14(18)12(3)4/h1,3,5-10H2,2,4H3,(H,15,17)(H,16,18)", "smiles": "O=C(NCCCCCCNC(=O)C(=C)C)C(=C)C"}, {"compound_id": 3242250, "pref_name": "2-BUTOXY-2-OXOETHYL BUTYRATE", "inchikey": "HPIYZRUOQOGMEY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O4/c1-3-5-7-13-10(12)8-14-9(11)6-4-2/h3-8H2,1-2H3", "smiles": "O=C(OCCCC)COC(=O)CCC"}, {"compound_id": 3248834, "pref_name": "1-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]PROPAN-2-OL", "inchikey": "GKCQLFULQJJWIF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H24N4O/c1-9(14)8-13-7-6-12-5-4-11-3-2-10/h9,11-14H,2-8,10H2,1H3", "smiles": "OC(C)CNCCNCCNCCN"}, {"compound_id": 3247061, "pref_name": "6-METHYL-1,3,8-TRICHLORODIBENZOFURAN", "inchikey": "RPMARRQIRRJWEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl3O/c1-6-2-7(14)3-9-12-10(16)4-8(15)5-11(12)17-13(6)9/h2-5H,1H3", "smiles": "Cc1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c21"}, {"compound_id": 3428969, "pref_name": "9-BUTYL-2-FLUORO-8-(3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE ", "inchikey": "LKXDDJNWYCQBIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24FN5O3/c1-5-6-7-25-14(22-15-17(21)23-19(20)24-18(15)25)10-11-8-12(26-2)16(28-4)13(9-11)27-3/h8-9H,5-7,10H2,1-4H3,(H2,21,23,24)", "smiles": "CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)nc(F)nc13"}, {"compound_id": 3230507, "pref_name": "1H-INDENE-5-ETHANOL, 2,3-DIHYDRO-BETA,1,1,2,3,3-HEXAMETHYL-", "inchikey": "FADUOCSCUWPALK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O/c1-11(10-18)13-7-8-14-15(9-13)17(5,6)12(2)16(14,3)4/h7-9,11-12,18H,10H2,1-6H3", "smiles": "CC(CO)c1ccc2c(c1)C(C)(C)C(C)C2(C)C"}, {"compound_id": 3198641, "pref_name": "NITROMETHYLIDENECYCLOHEXANE", "inchikey": "JVQOIOZEAYCROA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO2/c9-8(10)6-7-4-2-1-3-5-7/h6H,1-5H2", "smiles": "[O-][N+](=O)C=C1CCCCC1"}, {"compound_id": 3199357, "pref_name": "4-METHYL-2-(PHENYLAZO)PHENOL", "inchikey": "PRNJZBHEQKQICE-CCEZHUSRSA-N", "inchi": "InChI=1S/C13H12N2O/c1-10-7-8-13(16)12(9-10)15-14-11-5-3-2-4-6-11/h2-9,12H,1H3/b15-14+", "smiles": "CC1=CC(=N/Nc2ccccc2)C(=O)C=C1"}, {"compound_id": 2126656, "pref_name": "ETIPREDNOL DICLOACETATE", "inchikey": "QAIOVDNCIZSSSF-RFAJLIJZSA-N", "inchi": "InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24-/m0/s1", "smiles": "CCOC(=O)[C@@]1(OC(=O)C(Cl)Cl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3225256, "pref_name": "OXACYCLOHEPTADECAN-2-ONE", "inchikey": "LOKPJYNMYCVCRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2", "smiles": "O=C1CCCCCCCCCCCCCCCO1"}, {"compound_id": 3230726, "pref_name": "2-ETHYLHEXYL 4-(2,4-DICHLOROPHENOXY)BUTYRATE", "inchikey": "HHWWAFPHDKZSKB-UHFFFAOYSA-N", "inchi": "InChI=1/C18H26Cl2O3/c1-3-5-7-14(4-2)13-23-18(21)8-6-11-22-17-10-9-15(19)12-16(17)20/h9-10,12,14H,3-8,11,13H2,1-2H3", "smiles": "O=C(OCC(CC)CCCC)CCCOC1=CC=C(Cl)C=C1Cl"}, {"compound_id": 3459901, "pref_name": "7'-AMINO-1-(6-BROMOHEXYL)-2,2'-DIOXO-4'-THIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE", "inchikey": "VXBUOVMQJDYGRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20BrN5O3S/c22-9-5-1-2-6-10-27-14-8-4-3-7-12(14)21(19(27)28)13(11-23)16(24)30-17-15(21)18(31)26-20(29)25-17/h3-4,7-8H,1-2,5-6,9-10,24H2,(H2,25,26,29,31)", "smiles": "NC1=C(C#N)C2(C(=O)N(CCCCCCBr)c3ccccc23)C4=C(NC(=O)NC4=S)O1"}, {"compound_id": 3457952, "pref_name": "5-[3-(2-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]-2H-TETRAZOLE", "inchikey": "GYVZIEIHTBNFRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N6O/c1-24-15-10-6-5-9-13(15)16-14(17-18-21-22-19-17)11-23(20-16)12-7-3-2-4-8-12/h2-11H,1H3,(H,18,19,21,22)", "smiles": "COc1ccccc1c2nn(cc2c3nn[nH]n3)c4ccccc4"}, {"compound_id": 3439103, "pref_name": "N-[(4-CHLOROPHENYL)SULFONYL]-3-(2,4-DIMETHOXYPHENYL)-4-METHYL-4,5-DIHYDRO-1H-PYRAZOL-1-CARBOXAMIDE", "inchikey": "MBKLFZYRORURQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3O5S/c1-12-11-23(19(24)22-29(25,26)15-7-4-13(20)5-8-15)21-18(12)16-9-6-14(27-2)10-17(16)28-3/h4-10,12H,11H2,1-3H3,(H,22,24)", "smiles": "COc1ccc(C2=NN(CC2C)C(=O)NS(=O)(=O)c3ccc(Cl)cc3)c(OC)c1"}, {"compound_id": 3213040, "pref_name": "ETHYL 4-(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-1-YL)-3,6-DIHYDRO-2H-PYRIDINE-1-CARBOXYLATE", "inchikey": "ZDMLTXBNJOAXBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O3/c1-2-21-15(20)17-9-7-11(8-10-17)18-13-6-4-3-5-12(13)16-14(18)19/h3-7H,2,8-10H2,1H3,(H,16,19)", "smiles": "CCOC(=O)N1CCC(=CC1)n1c(=O)[nH]c2ccccc12"}, {"compound_id": 3203684, "pref_name": "HYDRAZINECARBOXAMIDE, 1-ETHYL-2-[(5-NITRO-2-FURA", "inchikey": "JGPNCLKRECLYTO-BJMVGYQFSA-N", "inchi": "InChI=1S/C8H10N4O4/c1-2-11(8(9)13)10-5-6-3-4-7(16-6)12(14)15/h3-5H,2H2,1H3,(H2,9,13)/b10-5+", "smiles": "CCN(/N=C/c1oc(cc1)[N+]([O-])=O)C(N)=O"}, {"compound_id": 3260734, "pref_name": "(2S,3S)-3-HYDROXY-2-(4-METHOXYPHENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPIN-4(5H)-ONE", "inchikey": "LHBHZALHFIQJGJ-CABCVRRESA-N", "inchi": "InChI=1S/C16H15NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1", "smiles": "COc1ccc(cc1)[C@@H]1Sc2ccccc2NC(=O)[C@@H]1O"}, {"compound_id": 3239993, "pref_name": "O-DESMETHYLGALANTAMINE", "inchikey": "OYSGWKOGUVOGFQ-RBOXIYTFSA-N", "inchi": "InChI=1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/t11-,13-,16-/m0/s1", "smiles": "CN1CC[C@@]23C=C[C@@H](C[C@@H]2Oc2c(ccc(C1)c32)O)O"}, {"compound_id": 3237919, "pref_name": "2,2'-METHANEDIYLBIS[4-METHYL-6-(1-METHYLCYCLOHEXYL)PHENOL]", "inchikey": "PHXLONCQBNATSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H40O2/c1-20-15-22(26(30)24(17-20)28(3)11-7-5-8-12-28)19-23-16-21(2)18-25(27(23)31)29(4)13-9-6-10-14-29/h15-18,30-31H,5-14,19H2,1-4H3", "smiles": "Cc1cc(c(O)c(Cc2cc(C)cc(c2O)C2(C)CCCCC2)c1)C1(C)CCCCC1"}, {"compound_id": 3449383, "pref_name": "(E)-2-ETHOXYETHYL 3-(4-((2-CHLOROTHIAZOL-5-YL)METHOXY)-3-METHOXYBENZYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "AGIUCDBKIMQYFY-KNTRCKAVSA-N", "inchi": "InChI=1S/C21H24ClN3O5S2/c1-4-28-7-8-29-20(26)16(10-23)19(31-3)24-11-14-5-6-17(18(9-14)27-2)30-13-15-12-25-21(22)32-15/h5-6,9,12,24H,4,7-8,11,13H2,1-3H3/b19-16+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(OCc2cnc(Cl)s2)c(OC)c1)\\SC)\\C#N"}, {"compound_id": 3442347, "pref_name": "2,2,2-TRICHLORO-1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(2,6-DICHLOROPHENOXY)ACETATE", "inchikey": "NJHKBTLZNYQWSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12Cl5O6P/c1-20-24(19,21-2)11(12(15,16)17)23-9(18)6-22-10-7(13)4-3-5-8(10)14/h3-5,11H,6H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3202490, "pref_name": "2,3,6-TRICHLOROPHENOL", "inchikey": "XGCHAIDDPMFRLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H", "smiles": "Oc1c(Cl)ccc(Cl)c1Cl"}, {"compound_id": 3455400, "pref_name": "4-((DIETHYLAMINO)METHYL)-2-HEXYL-6-METHOXY-2H-PYRAN-3(6H)-ONE", "inchikey": "PSSRGJLMYDNBHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H31NO3/c1-5-8-9-10-11-15-17(19)14(12-16(20-4)21-15)13-18(6-2)7-3/h12,15-16H,5-11,13H2,1-4H3", "smiles": "CCCCCCC1OC(OC)C=C(CN(CC)CC)C1=O"}, {"compound_id": 3253130, "pref_name": "N\u00b9,N\u00b3-BIS(2,3-DIHYDROXYPROPYL)-5-[(1-HYDROXYETHYLIDENE)AMINO]-2,4,6-TRIIODOBENZENE-1,3-DICARBOXIMIDIC ACID", "inchikey": "BHCBLTRDEYPMFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)", "smiles": "C(C)(=O)NC=1C(=C(C(=C(C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I"}, {"compound_id": 3259841, "pref_name": "TP_8284", "inchikey": "CMGMFRSFFLRXSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10Cl2O2/c1-4(7)5(10)6(2,8)3-9/h4,9H,3H2,1-2H3", "smiles": "CC(Cl)C(=O)C(C)(Cl)CO"}, {"compound_id": 3437445, "pref_name": "ETHYL 3-NITRO IMIDAZO[1,2-A]PYRIDINE-2-CARBOXYLATE ", "inchikey": "MYRXPQNHKXKXMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O4/c1-2-17-10(14)8-9(13(15)16)12-6-4-3-5-7(12)11-8/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1nc2ccccn2c1[N+](=O)[O-]"}, {"compound_id": 3436179, "pref_name": "2-(4-NITROPHENYL)-7-(PIPERIDIN-1-YLMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "DNIQPENKUNNCIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O4/c24-19-13-20(16-5-7-17(8-6-16)23(25)26)27-21-12-15(4-9-18(19)21)14-22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11,14H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3ccc(CN4CCCCC4)cc3O2"}, {"compound_id": 3199422, "pref_name": "1-(4-METHOXYPHENYL)CYCLOHEXANECARBONITRILE", "inchikey": "YQXUSXSQFVWPRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO/c1-16-13-7-5-12(6-8-13)14(11-15)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3", "smiles": "COc1ccc(cc1)C1(CCCCC1)C#N"}, {"compound_id": 3208286, "pref_name": "ACETAMIDE, N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-[(2-CYANOETHYL)AMINO]-4-METHOXYPHENYL]-", "inchikey": "UUELCUSRXBMTAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16BrN7O6/c1-10(27)22-13-8-15(21-5-3-4-20)17(32-2)9-14(13)23-24-18-12(19)6-11(25(28)29)7-16(18)26(30)31/h6-9,21H,3,5H2,1-2H3,(H,22,27)/b24-23+", "smiles": "COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1NCCC#N"}, {"compound_id": 3240975, "pref_name": "SODIUM [6-AMINO-5-[(2-HYDROXY-4-NITROPHENYL)AZO]-N-(2-HYDROXYPROPYL)NAPHTHALENE-2-SULPHONAMIDATO(2-)][1-[(5-CHLORO-2-HYDROXYPHENYL)AZO]NAPHTHALEN-2-OLATO(2-)]COBALTATE(1-)", "inchikey": "JWIGHLZYMXVHDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N5O6S/c1-11(25)10-21-31(29,30)13-6-7-14-12(9-13)5-8-15(20)18(14)23-22-16-3-2-4-17(19(16)26)24(27)28/h2-9,11,21,25-26H,10,20H2,1H3", "smiles": "[Na+].[Co+3].CC(O)CN[S](=O)(=O)c1ccc2c(ccc([NH-])c2N=Nc3cccc(c3[O-])[N+]([O-])=O)c1.[O-]c4ccc(Cl)cc4N=Nc5c([O-])ccc6ccccc56"}, {"compound_id": 3255314, "pref_name": "SYMPHYTINE", "inchikey": "MVWPTZQHBOWRTF-OEQXRFFVSA-N", "inchi": "InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14?,16-,17-,20?/m1/s1", "smiles": "CC=C(/C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)C(O)(C(C)C)C(C)O)[C@H]12"}, {"compound_id": 3252466, "pref_name": "12-HYDROXYOCTADECAN-1-AMIDE", "inchikey": "ALDZNWBBPCZXGH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H37NO2/c1-2-3-4-11-14-17(20)15-12-9-7-5-6-8-10-13-16-18(19)21/h17,20H,2-16H2,1H3,(H2,19,21)", "smiles": "O=C(N)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3255672, "pref_name": "TP_5768", "inchikey": "DMLVAHRVDMKGJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15O2P/c19-16-12-7-13-17(18(16)20)21(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,19-20H", "smiles": "Oc1cccc(P(c2ccccc2)c2ccccc2)c1O"}, {"compound_id": 3436592, "pref_name": "1-(4-METHOXYPHENYL)-3-(6-(TRIFLUOROMETHOXY)BENZO[D]THIAZOL-2-YL)UREA", "inchikey": "YQGWCCKERDHBMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12F3N3O3S/c1-24-10-4-2-9(3-5-10)20-14(23)22-15-21-12-7-6-11(8-13(12)26-15)25-16(17,18)19/h2-8H,1H3,(H2,20,21,22,23)", "smiles": "COc1ccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1"}, {"compound_id": 3245991, "pref_name": "3-(2-PYRIDYL)-3-(P-TOLYL)PROPAN-1-OL", "inchikey": "PMJDJIICWDIDQO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17NO/c1-12-5-7-13(8-6-12)14(9-11-17)15-4-2-3-10-16-15/h2-8,10,14,17H,9,11H2,1H3", "smiles": "OCCC(C1=NC=CC=C1)C2=CC=C(C=C2)C"}, {"compound_id": 3207029, "pref_name": "2-[3-[5,6-DICHLORO-1-ETHYL-1,3-DIHYDRO-3-(3-SULPHONATOBUTYL)-2H-BENZIMIDAZOL-2-YLIDENE]PROP-1-ENYL]-3-ETHYLBENZOXAZOLIUM", "inchikey": "DHVRNVXEOZIDIS-UHFFFAOYSA-N", "inchi": "InChI=1/C25H27Cl2N3O4S/c1-4-28-21-15-18(26)19(27)16-22(21)30(14-13-17(3)35(31,32)33)24(28)11-8-12-25-29(5-2)20-9-6-7-10-23(20)34-25/h6-12,15-17H,4-5,13-14H2,1-3H3", "smiles": "O=S(=O)([O-])C(C)CCN1C2=CC(Cl)=C(Cl)C=C2N(C1=CC=CC=3OC=4C=CC=CC4[N+]3CC)CC"}, {"compound_id": 3435080, "pref_name": "N-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "ASQWXYCFYIZPLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25ClF3NO3S/c20-14-11-12-16(15(13-14)19(21,22)23)24-28(26,27)18-10-8-6-4-2-1-3-5-7-9-17(18)25/h11-13,18,24H,1-10H2", "smiles": "FC(F)(F)c1cc(Cl)ccc1NS(=O)(=O)C2CCCCCCCCCCC2=O"}, {"compound_id": 3441795, "pref_name": "2-(METHYLSULFONYL)-5-(2-FLUOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "XOLZWFDOJBTQRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7FN2O3S/c1-16(13,14)9-12-11-8(15-9)6-4-2-3-5-7(6)10/h2-5H,1H3", "smiles": "CS(=O)(=O)c1oc(nn1)c2ccccc2F"}, {"compound_id": 3438434, "pref_name": "(E)-2,4-DIMETHOXY-3',5'-DIFLUOROCHALCONE", "inchikey": "MLDPSXZLBYAKAZ-GQCTYLIASA-N", "inchi": "InChI=1S/C17H14F2O3/c1-21-15-5-3-11(17(10-15)22-2)4-6-16(20)12-7-13(18)9-14(19)8-12/h3-10H,1-2H3/b6-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc(F)cc(F)c2)c(OC)c1"}, {"compound_id": 2123785, "pref_name": "ECONAZOLE NITRATE", "inchikey": "DDXORDQKGIZAME-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)", "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O"}, {"compound_id": 3260135, "pref_name": "TRIISOSTEARYL CITRATE", "inchikey": "UKBHVNMEMHTWQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C60H116O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-65-57(61)55-60(64,59(63)67-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-58(62)66-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h64H,4-56H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3245210, "pref_name": "3-ANILINOPROPIONITRILE", "inchikey": "FENJKTQEFUPECW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2", "smiles": "N#CCCNc1ccccc1"}, {"compound_id": 3449866, "pref_name": "(R)-1-(1-PHENYLETHYL)-3-(2-(TRIFLUOROMETHYL)PHENYL)UREA ", "inchikey": "NNGHMZIOCSITOZ-LLVKDONJSA-N", "inchi": "InChI=1S/C16H15F3N2O/c1-11(12-7-3-2-4-8-12)20-15(22)21-14-10-6-5-9-13(14)16(17,18)19/h2-11H,1H3,(H2,20,21,22)/t11-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccccc1C(F)(F)F)c2ccccc2"}, {"compound_id": 3257750, "pref_name": "2,3,4,5-TETRACHLOROPHENOL", "inchikey": "RULKYXXCCZZKDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H", "smiles": "Oc1cc(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3224412, "pref_name": "C17-ALKYL SULFATE (LINEAR)", "inchikey": "KGIBGHABTNQVJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(18,19)20/h2-17H2,1H3,(H,18,19,20)", "smiles": "CCCCCCCCCCCCCCCCCOS(=O)(=O)O"}, {"compound_id": 3213896, "pref_name": "1,4-DIVINYLBENZENE", "inchikey": "WEERVPDNCOGWJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h3-8H,1-2H2", "smiles": "C=Cc1ccc(C=C)cc1"}, {"compound_id": 3453233, "pref_name": "(Z)-2-(4',5'-DIACETOXYPHENYL)-1-(4-ACETOXYPHENYL)ETHENE", "inchikey": "QYNYVIHTKYXERJ-PLNGDYQASA-N", "inchi": "InChI=1S/C20H18O6/c1-13(21)24-18-9-6-16(7-10-18)4-5-17-8-11-19(25-14(2)22)20(12-17)26-15(3)23/h4-12H,1-3H3/b5-4-", "smiles": "CC(=O)Oc1ccc(\\C=C/c2ccc(OC(=O)C)c(OC(=O)C)c2)cc1"}, {"compound_id": 3196701, "pref_name": "2-BROMO-N,N-DIBUTYLACETAMIDE", "inchikey": "UQISDSAIAARTPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20BrNO/c1-3-5-7-12(8-6-4-2)10(13)9-11/h3-9H2,1-2H3", "smiles": "CCCCN(CCCC)C(=O)CBr"}, {"compound_id": 3460069, "pref_name": "RAC-2-BENZYL-4-[2-(3,4-DIMETHOXY-PHENYL)-ETHYLAMINO]-BUTYRICACID METHYL ESTER", "inchikey": "JPWFMOCBFVINHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO4/c1-24-19-10-9-17(14-20(19)25-2)11-12-22-15-18(21(23)26-3)13-16-7-5-4-6-8-16/h4-10,14,18,22H,11-13,15H2,1-3H3", "smiles": "COC(=O)C(CNCCc1ccc(OC)c(OC)c1)Cc2ccccc2"}, {"compound_id": 3222200, "pref_name": "PROCYANIDIN B4", "inchikey": "XFZJEEAOWLFHDH-VUGKQVTMSA-N", "inchi": "InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1", "smiles": "O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O"}, {"compound_id": 3430269, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-(CYCLOHEXYLMETHYL)UREA", "inchikey": "RNIRVIXBTXYRQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N6O/c21-18-17-16(10-11-22-19(17)26-25-18)14-6-8-15(9-7-14)24-20(27)23-12-13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H2,23,24,27)(H3,21,22,25,26)", "smiles": "Nc1n[nH]c2nccc(c3ccc(NC(=O)NCC4CCCCC4)cc3)c12"}, {"compound_id": 3214674, "pref_name": "TRISODIUM 2-[4-[2-[4-[(HEXAHYDRO-2,4,6-TRIOXOPYRIMIDIN-5-YL)AZO]-2-SULPHONATOPHENYL]VINYL]-3-SULPHONATOPHENYL]-2H-NAPHTHO[1,2-D]TRIAZOLE-5-SULPHONATE", "inchikey": "AMPKWFMDRHLIFQ-QBQCNTLMSA-K", "inchi": "InChI=1/C28H19N7O12S3.3Na/c36-26-25(27(37)30-28(38)29-26)32-31-16-9-7-14(21(11-16)48(39,40)41)5-6-15-8-10-17(12-22(15)49(42,43)44)35-33-20-13-23(50(45,46)47)18-3-1-2-4-19(18)24(20)34-35;;;/h1-13,25H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,36,37,38);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1NC(=O)C(N=NC2=CC=C(C=CC3=CC=C(C=C3S(=O)(=O)[O-])N4N=C5C=C(C6=CC=CC=C6C5=N4)S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])C(=O)N1"}, {"compound_id": 2127484, "pref_name": "NAPROXCINOD", "inchikey": "AKFJWRDCWYYTIG-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1", "smiles": "COc1ccc2cc([C@H](C)C(=O)OCCCCO[N+](=O)[O-])ccc2c1"}, {"compound_id": 3459174, "pref_name": "3-(5-(2-HYDROXYBENZOYL)PYRIDIN-2-YL)-3H-BENZO[F]COUMARIN", "inchikey": "BJLIUXOTLCZEBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H15NO4/c27-22-8-4-3-7-18(22)24(28)16-9-11-21(26-14-16)20-13-19-17-6-2-1-5-15(17)10-12-23(19)30-25(20)29/h1-14,27H", "smiles": "Oc1ccccc1C(=O)c2ccc(nc2)C3=Cc4c(OC3=O)ccc5ccccc45"}, {"compound_id": 3204821, "pref_name": "(20R,25R)-SPIROST-5-EN-3\u00df-YL ACETATE", "inchikey": "CZCROZIJKBXZDP-FOSYGCPLSA-N", "inchi": "InChI=1/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C3CC5OC6(OCC(C)CC6)C(C)C54)C2(C)CC1)C"}, {"compound_id": 3447615, "pref_name": "(3AR,5S,6AR)-5-CYCLOHEXYL-3A-HYDROXYHEXAHYDROFURO[2,3-B]FURAN-2-YL ACETATE", "inchikey": "LSPQRKJAZXDBCB-JLSHEFACSA-N", "inchi": "InChI=1S/C14H22O5/c1-9(15)17-12-8-14(16)7-11(18-13(14)19-12)10-5-3-2-4-6-10/h10-13,16H,2-8H2,1H3/t11-,12?,13+,14+/m0/s1", "smiles": "CC(=O)OC1C[C@]2(O)C[C@H](O[C@@H]2O1)C3CCCCC3"}, {"compound_id": 3436641, "pref_name": "1-{5-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-3(P-METHYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL}ETHANONE", "inchikey": "OASGUUSUZSAIFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18Cl2N2O2/c1-13-3-5-15(6-4-13)19-12-20(26(25-19)14(2)27)22-10-9-21(28-22)16-7-8-17(23)18(24)11-16/h3-11,20H,12H2,1-2H3", "smiles": "CC(=O)N1N=C(CC1c2oc(cc2)c3ccc(Cl)c(Cl)c3)c4ccc(C)cc4"}, {"compound_id": 3258593, "pref_name": "3\u00df-HYDROXYPREGNA-5,16-DIEN-20-ONE 3-PROPIONATE", "inchikey": "HGXGILYYMJORSA-GBOSRWDWSA-N", "inchi": "InChI=1/C24H34O3/c1-5-22(26)27-17-10-12-23(3)16(14-17)6-7-18-20-9-8-19(15(2)25)24(20,4)13-11-21(18)23/h6,8,17-18,20-21H,5,7,9-14H2,1-4H3", "smiles": "O=C(OC1CC2=CCC3C4CC=C(C(=O)C)C4(C)CCC3C2(C)CC1)CC"}, {"compound_id": 3227061, "pref_name": "BIS[4-BUTYL-1,2-DIHYDRO-3-OXO-1,2-DIPHENYL-3H-PYRAZOL-5-YL] CARBONATE", "inchikey": "NXWULBYJCQNQMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C39H38N4O5/c1-3-5-27-33-35(44)40(29-19-11-7-12-20-29)42(31-23-15-9-16-24-31)37(33)47-39(46)48-38-34(28-6-4-2)36(45)41(30-21-13-8-14-22-30)43(38)32-25-17-10-18-26-32/h7-26H,3-6,27-28H2,1-2H3", "smiles": "O=C(OC1=C(C(=O)N(C=2C=CC=CC2)N1C=3C=CC=CC3)CCCC)OC4=C(C(=O)N(C=5C=CC=CC5)N4C=6C=CC=CC6)CCCC"}, {"compound_id": 3234972, "pref_name": "2,3,4,6,7,8-HEXACHLORODIBENZO[B,D]FURAN (2,3,4,6,7,8-HXCDF)", "inchikey": "XTAHLACQOVXINQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C23)C(Cl)=C1Cl"}, {"compound_id": 3454201, "pref_name": "2-(3-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-METHOXYACETIC ACID", "inchikey": "BVRPTUYZRCFPHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O4/c1-12-7-8-13(2)16(9-12)22-11-14-5-4-6-15(10-14)17(21-3)18(19)20/h4-10,17H,11H2,1-3H3,(H,19,20)", "smiles": "COC(C(=O)O)c1cccc(COc2cc(C)ccc2C)c1"}, {"compound_id": 3250057, "pref_name": "7-BENZOTHIAZOLESULFONIC ACID, 2-[4-(5-AMINO-6-METHYL-2-NAPHTHALENYL)PHENYL]-6-METHYL-", "inchikey": "YQFLNILRSXUCDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N2O3S2/c1-14-3-5-19-13-18(10-11-20(19)22(14)26)16-6-8-17(9-7-16)25-27-21-12-4-15(2)24(23(21)31-25)32(28,29)30/h3-13H,26H2,1-2H3,(H,28,29,30)", "smiles": "Cc1ccc2nc(sc2c1S(=O)(=O)O)c1ccc(cc1)c1ccc2c(N)c(C)ccc2c1"}, {"compound_id": 3218343, "pref_name": "3,7-DIMETHYLOCTAN-1-OL", "inchikey": "PRNCMAKCNVRZFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3", "smiles": "CC(C)CCCC(C)CCO"}, {"compound_id": 3431356, "pref_name": "13-HEXYLPALMATINE", "inchikey": "JQRJCZSSOHJIKP-UHFFFAOYSA-M", "inchi": "InChI=1S/C27H34NO4.ClH/c1-6-7-8-9-10-20-19-11-12-23(29-2)27(32-5)22(19)17-28-14-13-18-15-24(30-3)25(31-4)16-21(18)26(20)28;/h11-12,15-17H,6-10,13-14H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCc1c2c3cc(OC)c(OC)cc3CC[n+]2cc4c(OC)c(OC)ccc14"}, {"compound_id": 3225965, "pref_name": "ZINC40442723", "inchikey": "MJAMUSZUMAHFLH-NVXWUHKLSA-N", "inchi": "InChI=1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,15,17H,5-8,10H2/t15-,17-/m1/s1", "smiles": "c1ccc(c(c1)[C@H](C(=O)C1CC1)N1CC[C@@H]2C(=CC(=O)S2)C1)F"}, {"compound_id": 3458803, "pref_name": "3,5-BIS(2,5-DIMETHOXYBENZYLIDENE)PIPERIDIN-4-ONE", "inchikey": "UJAPGEYQHMRGMV-BEQMOXJMSA-N", "inchi": "InChI=1S/C23H25NO5/c1-26-19-5-7-21(28-3)15(11-19)9-17-13-24-14-18(23(17)25)10-16-12-20(27-2)6-8-22(16)29-4/h5-12,24H,13-14H2,1-4H3/b17-9+,18-10+", "smiles": "COc1ccc(OC)c(\\C=C\\2/CNC\\C(=C/c3cc(OC)ccc3OC)\\C2=O)c1"}, {"compound_id": 3207767, "pref_name": "2,3-DIMETHYLPENTANE-3-THIOL", "inchikey": "PTDKEPLJMRZWRB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16S/c1-5-7(4,8)6(2)3/h6,8H,5H2,1-4H3", "smiles": "SC(C)(CC)C(C)C"}, {"compound_id": 3203428, "pref_name": "6,7-DINITRO-1,4-DIHYDROQUINOXALINE-2,3-DIONE", "inchikey": "RWVIMCIPOAXUDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)", "smiles": "O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2nc1O"}, {"compound_id": 3195541, "pref_name": "THIOSALICYLIC ACID", "inchikey": "IUXNWFUQIHHJRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2S/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)", "smiles": "OC1=C(C=CC=C1)C(S)=O"}, {"compound_id": 3227547, "pref_name": "1,2-BIS(TRIFLUOROMETHYL)BENZENE", "inchikey": "XXZOEDQFGXTEAD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F6/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14/h1-4H", "smiles": "FC(F)(F)C=1C=CC=CC1C(F)(F)F"}, {"compound_id": 3241859, "pref_name": "4-CHLOROPHENYL SULFOXIDE", "inchikey": "KJGYFISADIZFEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2OS/c13-9-1-5-11(6-2-9)16(15)12-7-3-10(14)4-8-12/h1-8H", "smiles": "Clc1ccc(cc1)S(=O)c1ccc(Cl)cc1"}, {"compound_id": 3246534, "pref_name": "LR 511", "inchikey": "YEIBPYGZGZVJRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24FN3O3/c1-28-19-5-3-2-4-18(19)26-14-12-25(13-15-26)11-10-20-21(24-22(27)29-20)16-6-8-17(23)9-7-16/h2-9,20H,10-15H2,1H3", "smiles": "COc1ccccc1N2CCN(CC2)CCC3=C(NC(=O)O3)c4ccc(F)cc4"}, {"compound_id": 3218538, "pref_name": "CYCLOPROPANEMETHANAMINE, N-PROPYL-", "inchikey": "MAVLRJDQJZJTQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N/c1-2-5-8-6-7-3-4-7/h7-8H,2-6H2,1H3", "smiles": "CCCNCC1CC1"}, {"compound_id": 3225050, "pref_name": "2,2'-(OXYBIS(ETHANE-2,1-DIYLOXY))BISETHYL DIACETATE", "inchikey": "DXYGJDUJLDXFOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O7/c1-11(13)18-9-7-16-5-3-15-4-6-17-8-10-19-12(2)14/h3-10H2,1-2H3", "smiles": "CC(=O)OCCOCCOCCOCCOC(=O)C"}, {"compound_id": 3430979, "pref_name": "METHYLLYCACONITINE", "inchikey": "XLTANAWLDBYGFU-BVFBBISOSA-N", "inchi": "InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37-/m0/s1", "smiles": "CCN1C[C@]2(COC(=O)c3ccccc3N4C(=O)C[C@H](C)C4=O)CC[C@H](OC)[C@@]56[C@@H]7C[C@@H]8[C@H](C[C@@](O)([C@H]7[C@H]8OC)[C@](O)([C@@H](OC)[C@H]25)[C@H]16)OC"}, {"compound_id": 3246667, "pref_name": "N,N'-DIACETYLBENZIDINE", "inchikey": "CZVHCFKUXGRABC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2/c1-11(19)17-15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)", "smiles": "CC(=O)Nc1ccc(cc1)c1ccc(NC(=O)C)cc1"}, {"compound_id": 3196624, "pref_name": "C12 ALCOHOL, PREDOMINATELY LINEAR 27 EO", "inchikey": "YTMNJSYMXPAKSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C66H134O28/c1-2-3-4-5-6-7-8-9-10-11-13-68-15-17-70-19-21-72-23-25-74-27-29-76-31-33-78-35-37-80-39-41-82-43-45-84-47-49-86-51-53-88-55-57-90-59-61-92-63-65-94-66-64-93-62-60-91-58-56-89-54-52-87-50-48-85-46-44-83-42-40-81-38-36-79-34-32-77-30-28-75-26-24-73-22-20-71-18-16-69-14-12-67/h67H,2-66H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3453270, "pref_name": "2-((6-CHLOROPYRIDIN-3-YL)METHOXY)-N-CYCLOHEXYLBENZAMIDE", "inchikey": "SFMQVGLZFZDPTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O2/c20-18-11-10-14(12-21-18)13-24-17-9-5-4-8-16(17)19(23)22-15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13H2,(H,22,23)", "smiles": "Clc1ccc(COc2ccccc2C(=O)NC3CCCCC3)cn1"}, {"compound_id": 3430127, "pref_name": "IMIDACLOPRID", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3229695, "pref_name": "DIBENZO-18-CROWN-6", "inchikey": "YSSSPARMOAYJTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2", "smiles": "C1COc2ccccc2OCCOCCOc2c(OCCO1)cccc2"}, {"compound_id": 3452875, "pref_name": "ETHYL 2-(5-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)ACETATE", "inchikey": "CDIGENKILAOTAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O2S2/c1-4-24-15(23)11-26-18-21-20-16(17-19-14(10-25-17)12(2)3)22(18)13-8-6-5-7-9-13/h5-10,12H,4,11H2,1-3H3", "smiles": "CCOC(=O)CSc1nnc(c2nc(cs2)C(C)C)n1c3ccccc3"}, {"compound_id": 3216673, "pref_name": "1,3-BUTADIENE, 1,2,3,4-TETRACHLORO-", "inchikey": "RLWBAEORPSFLTH-CCAGOZQPSA-N", "inchi": "InChI=1S/C4H2Cl4/c5-1-3(7)4(8)2-6/h1-2H/b3-1-,4-2-", "smiles": "ClC=C(/Cl)C(Cl)=CCl"}, {"compound_id": 3205677, "pref_name": "1,3-DIMETHYL-2-[[4-(METHYLAMINO)PHENYL]AZO]-1H-IMIDAZOLIUM CHLORIDE", "inchikey": "YKFVRJVXWBIVBW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17N5.ClH/c1-13-10-4-6-11(7-5-10)14-15-12-16(2)8-9-17(12)3;/h4-9,12-13H,1-3H3;1H", "smiles": "[Cl-].CN2/C=C[NH+](C)C2N=Nc1ccc(NC)cc1"}, {"compound_id": 3452998, "pref_name": "2-BROMO-N'-[(1Z)-(3-CHLOROPHENYL)METHYLENE]-5-METHOXYBENZOHYDRAZIDE", "inchikey": "WMEOULKCDRCLHR-NVMNQCDNSA-N", "inchi": "InChI=1S/C15H12BrClN2O2/c1-21-12-5-6-14(16)13(8-12)15(20)19-18-9-10-3-2-4-11(17)7-10/h2-9H,1H3,(H,19,20)/b18-9-", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C/c2cccc(Cl)c2"}, {"compound_id": 3449922, "pref_name": "4-(CYCLOPROPYLCARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "QYJXKVLQGPICRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O4S/c1-12-5-7(8(13)10-6-3-4-6)9(11-12)16-17(2,14)15/h5-6H,3-4H2,1-2H3,(H,10,13)", "smiles": "Cn1cc(C(=O)NC2CC2)c(OS(=O)(=O)C)n1"}, {"compound_id": 3442948, "pref_name": "METHYL 3-((3AS,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-(3-PHENYLTHIOUREIDO)PROPANOATE", "inchikey": "DKQNCQVXINADCV-BPQOJPLISA-N", "inchi": "InChI=1S/C25H30N2O6S/c1-25(2)32-22-21(30-15-16-10-6-4-7-11-16)20(31-23(22)33-25)18(14-19(28)29-3)27-24(34)26-17-12-8-5-9-13-17/h4-13,18,20-23H,14-15H2,1-3H3,(H2,26,27,34)/t18?,20?,21-,22+,23+/m1/s1", "smiles": "COC(=O)CC(NC(=S)Nc1ccccc1)C2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc4ccccc4"}, {"compound_id": 3444021, "pref_name": "3-BENZYL 5-METHYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "DACSMGZMYHSVSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3O4/c1-5-15-25-19(20(23)26-15)18-16(21(27)29-4)12(2)24-13(3)17(18)22(28)30-11-14-9-7-6-8-10-14/h6-10,18,24H,5,11H2,1-4H3,(H,25,26)", "smiles": "CCc1nc(Cl)c([nH]1)C2C(=C(C)NC(=C2C(=O)OCc3ccccc3)C)C(=O)OC"}, {"compound_id": 3443599, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(4-METHYLPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "HHNBLPQNIKQTHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N4O6S/c1-17-4-6-19(7-5-17)31-39(37,38)20-10-8-18(9-11-20)30-28(36)23-16-32(13-14-33)26-21-3-2-12-29-25(21)24(34)15-22(26)27(23)35/h2-12,15-16,31,33-34H,13-14H2,1H3,(H,30,36)", "smiles": "Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(O)c5ncccc45)C3=O)cc2)cc1"}, {"compound_id": 3439624, "pref_name": "5-HYDROXY-6-[(1-METHYL-3-OXOBUTYLIDENE)AMINO]-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZINE-7-CARBONITRILE", "inchikey": "NKWFRANHMPWRQY-XDHOZWIPSA-N", "inchi": "InChI=1S/C17H24N4O3/c1-12(10-13(2)22)19-16-14(11-18)15-4-3-5-21(15)17(16,23)20-6-8-24-9-7-20/h16,23H,3-10H2,1-2H3/b19-12+", "smiles": "CC(=O)C\\C(=N\\C1C(=C2CCCN2C1(O)N3CCOCC3)C#N)\\C"}, {"compound_id": 3255373, "pref_name": "SODIUM 6-[(3-CHLORO-2-HYDROXY-5-NITROPHENYL)AZO]-5-HYDROXYNAPHTHALENE-1-SULPHONATE", "inchikey": "CQOINLYSGRJZFD-UHFFFAOYSA-M", "inchi": "InChI=1/C16H10ClN3O7S.Na/c17-11-6-8(20(23)24)7-13(16(11)22)19-18-12-5-4-9-10(15(12)21)2-1-3-14(9)28(25,26)27;/h1-7,21-22H,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC(Cl)=C(O)C(N=NC2=CC=C3C(C=CC=C3S(=O)(=O)[O-])=C2O)=C1"}, {"compound_id": 3220766, "pref_name": "1,2,3-PROPANETRICARBOXYLIC ACID, 2-HYDROXY-, TRIMETHYL ESTER", "inchikey": "HDDLVZWGOPWKFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3", "smiles": "COC(=O)CC(O)(CC(=O)OC)C(=O)OC"}, {"compound_id": 3236079, "pref_name": "1-AMINO-4-(4-AMINO-9,10-DIOXO-3-SULFOANTHRACEN-1-YL)-9,10-DIOXOANTHRACENE-2-SULFONIC ACID", "inchikey": "HMHNPBXGEXSGLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16N2O10S2/c29-23-17(41(35,36)37)9-15(19-21(23)27(33)13-7-3-1-5-11(13)25(19)31)16-10-18(42(38,39)40)24(30)22-20(16)26(32)12-6-2-4-8-14(12)28(22)34/h1-10H,29-30H2,(H,35,36,37)(H,38,39,40)", "smiles": "Nc1c(cc(-c2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O"}, {"compound_id": 3436508, "pref_name": "(Z)-N,N-DIBENZYL-2-(2-METHYLBENZYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "APSRTSSJNOGPEJ-JLPGSUDCSA-N", "inchi": "InChI=1S/C23H23N3S/c1-19-10-8-9-15-22(19)16-24-25-23(27)26(17-20-11-4-2-5-12-20)18-21-13-6-3-7-14-21/h2-16H,17-18H2,1H3,(H,25,27)/b24-16-", "smiles": "Cc1ccccc1\\C=N/NC(=S)N(Cc2ccccc2)Cc3ccccc3"}, {"compound_id": 3210337, "pref_name": "2,4,4-TRIMETHYLPENTAN-2-YL DECANEPEROXOATE", "inchikey": "YXAUCFKZAYHVNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O3/c1-7-8-9-10-11-12-13-14-16(19)20-21-18(5,6)15-17(2,3)4/h7-15H2,1-6H3", "smiles": "CCCCCCCCCC(=O)OOC(C)(C)CC(C)(C)C"}, {"compound_id": 3450812, "pref_name": "6-ETHYL-2-PHENOXY-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-OXIDE", "inchikey": "ZCYKKFUHZLULSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15O4P/c1-2-12-8-9-15-13(10-12)11-17-20(16,19-15)18-14-6-4-3-5-7-14/h3-10H,2,11H2,1H3", "smiles": "CCc1ccc2OP(=O)(Oc3ccccc3)OCc2c1"}, {"compound_id": 3437508, "pref_name": "2-(N-(2-(2-HYDROXYETHYL)PHENYL)-2-OXOPROPANAMIDO)BENZOIC ACID", "inchikey": "WXJOVHATLDUILX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO5/c1-12(21)17(22)19(15-8-4-2-6-13(15)10-11-20)16-9-5-3-7-14(16)18(23)24/h2-9,20H,10-11H2,1H3,(H,23,24)", "smiles": "CC(=O)C(=O)N(c1ccccc1CCO)c2ccccc2C(=O)O"}, {"compound_id": 3217332, "pref_name": "DIBUTYLDIMETHOXYSTANNANE", "inchikey": "ZXDVQYBUEVYUCG-UHFFFAOYSA-N", "inchi": "InChI=1/2C4H9.2CH3O.Sn/c2*1-3-4-2;2*1-2;/h2*1,3-4H2,2H3;2*1H3;/q;;2*-1;+2/rC10H24O2Sn/c1-5-7-9-13(11-3,12-4)10-8-6-2/h5-10H2,1-4H3", "smiles": "O(C)[Sn](OC)(CCCC)CCCC"}, {"compound_id": 3206163, "pref_name": "1-BROMOPERFLUORONONANE", "inchikey": "OWIAIPIQXHPUHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9BrF19/c10-8(25,26)6(21,22)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(23,24)9(27,28)29", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br"}, {"compound_id": 3241950, "pref_name": "1-(2-ACETOXYCYCLOPENTYL)PENTYL ACETATE", "inchikey": "ONAHSEWODDXPPF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O4/c1-4-5-8-13(17-10(2)15)12-7-6-9-14(12)18-11(3)16/h12-14H,4-9H2,1-3H3", "smiles": "O=C(OC(CCCC)C1CCCC1OC(=O)C)C"}, {"compound_id": 3238315, "pref_name": "ALPHA,ALPHA'-BIS(DIMETHYLAMINO)-2,6-XYLENOL", "inchikey": "VUENIEFVRKDJAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O/c1-13(2)8-10-6-5-7-11(12(10)15)9-14(3)4/h5-7,15H,8-9H2,1-4H3", "smiles": "CN(C)Cc1cccc(CN(C)C)c1O"}, {"compound_id": 3201045, "pref_name": "3-(13-HYDROXY-2,5,8,11-TETRAOXATRIDECAN-1-YL)HEPTANEDIOIC ACID", "inchikey": "LJXNKEMBFQZHEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O9/c17-4-5-22-6-7-23-8-9-24-10-11-25-13-14(12-16(20)21)2-1-3-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21)", "smiles": "O=C(O)CC(COCCOCCOCCOCCO)CCCC(=O)O"}, {"compound_id": 3454048, "pref_name": "N-(3,5-DICHLORO-4-ETHYLPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "GBISHBKESBXWOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14Cl2N2O/c1-3-9-10(12)5-8(6-11(9)13)14-7-15-16-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(CC)c(Cl)c1"}, {"compound_id": 3438151, "pref_name": "5-METHYL-3-NITROIMIDAZO[1,2-A]PYRIDINE-2-CARBOXAMIDE", "inchikey": "HDDUXQRDGMFWRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N4O3/c1-5-3-2-4-6-11-7(8(10)14)9(12(5)6)13(15)16/h2-4H,1H3,(H2,10,14)", "smiles": "Cc1cccc2nc(C(=O)N)c([N+](=O)[O-])n12"}, {"compound_id": 3452926, "pref_name": "5-(4-CHLOROPHENYL)-2-(4-METHOXYBENZYLIDENE)-7-METHYL-3-OXO-N-PHENYL-3,5-DIHYDRO-2H-OXAZOLO[3,2-A]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "SCSXOSKGFZEFDZ-KQWNVCNZSA-N", "inchi": "InChI=1S/C28H22ClN3O4/c1-17-24(26(33)31-21-6-4-3-5-7-21)25(19-10-12-20(29)13-11-19)32-27(34)23(36-28(32)30-17)16-18-8-14-22(35-2)15-9-18/h3-16,25H,1-2H3,(H,31,33)/b23-16-", "smiles": "COc1ccc(\\C=C\\2/OC3=NC(=C(C(N3C2=O)c4ccc(Cl)cc4)C(=O)Nc5ccccc5)C)cc1"}, {"compound_id": 2128369, "pref_name": "TAS-109", "inchikey": "DCYBPMFXJCWXNB-JWIUVKOKSA-N", "inchi": "InChI=1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6+,8-,9+/m0/s1", "smiles": "N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O"}, {"compound_id": 3236872, "pref_name": "P-NITROPHENYL 2-ACETAMIDO-2-DEOXY-\u00df-D-GALACTOPYRANOSIDE", "inchikey": "OMRLTNCLYHKQCK-RKQHYHRCSA-N", "inchi": "InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)", "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3260673, "pref_name": "VINCOFOS", "inchikey": "HTBIRVYBBVMZPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21Cl2O4P/c1-3-4-5-6-7-8-9-16-18(14,15-2)17-10-11(12)13/h10H,3-9H2,1-2H3", "smiles": "CCCCCCCCO[P](=O)(OC)OC=C(Cl)Cl"}, {"compound_id": 3198696, "pref_name": "SODIUM METHYL 1-BENZYL-1,2,3,6-TETRAHYDRO-4-OXIDONICOTINATE", "inchikey": "PHTILULPLFUXPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO3/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3", "smiles": "[Na+].COC(=O)C1CN(C[CH-]C1=O)Cc2ccccc2;[Na+].COC(=O)[C-]1CN(CC2=CC=CC=C2)CCC1=O;[Na+].COC(=O)[C-]1CN(CCC1=O)Cc2ccccc2;COC(/O)=C1/CN(CCC1=O)Cc2ccccc2"}, {"compound_id": 2131323, "pref_name": "HYDRALAZINE", "inchikey": "RPTUSVTUFVMDQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)", "smiles": "NNc1nncc2ccccc12"}, {"compound_id": 3252750, "pref_name": "BIS(2-HYDROXYETHYL) PHTHALATE", "inchikey": "CAKVXHUYTFYBPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O6/c13-5-7-17-11(15)9-3-1-2-4-10(9)12(16)18-8-6-14/h1-4,13-14H,5-8H2", "smiles": "OCCOC(=O)c1c(cccc1)C(=O)OCCO"}, {"compound_id": 3232277, "pref_name": "2-[2-(1-METHYLETHOXY)ETHYL]PYRIDINE", "inchikey": "PFQFWWAQORECNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-9(2)12-8-6-10-5-3-4-7-11-10/h3-5,7,9H,6,8H2,1-2H3", "smiles": "CC(C)OCCc1ccccn1"}, {"compound_id": 3233872, "pref_name": "1H-TETRAZOLE, 1-(4-CHLOROPHENYL)-5-METHYL-", "inchikey": "WNIKLJHZOJKJJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClN4/c1-6-10-11-12-13(6)8-4-2-7(9)3-5-8/h2-5H,1H3", "smiles": "CC1=NN=NN1C2=CC=C(C=C2)Cl"}, {"compound_id": 3447321, "pref_name": "(2S,3S,4R,6R)-6-{[(2S,3S,4S,6R)-6-[(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-BUTAN-2-YL]-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-5,6-DIHYDRO-3',7',19'-TRIOXASPIRO[PYRAN-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL]OXY}-4-METHOXY-2,4-DIMETHYLOXAN-3-YL ACETATE", "inchikey": "LWDBMCLWPXHKAK-NGTQZXRMSA-N", "inchi": "InChI=1S/C51H76O15/c1-13-27(2)44-30(5)19-20-50(66-44)24-37-22-36(65-50)18-17-29(4)43(28(3)15-14-16-35-26-58-47-42(53)31(6)21-38(48(54)62-37)51(35,47)55)63-40-23-39(56-11)45(32(7)59-40)64-41-25-49(10,57-12)46(33(8)60-41)61-34(9)52/h14-17,19-21,27-28,30,32-33,36-47,53,55H,13,18,22-26H2,1-12H3/b15-14+,29-17+,35-16+/t27-,28-,30-,32-,33-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46-,47+,49+,50+,51+/m0/s1", "smiles": "CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@@H]5C[C@@](C)(OC)[C@@H](OC(=O)C)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C"}, {"compound_id": 3225107, "pref_name": "DOCOSANE-1,2-DIOL", "inchikey": "DSTFRDBEOMKTOS-UHFFFAOYSA-N", "inchi": "InChI=1/C22H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21-23/h22-24H,2-21H2,1H3", "smiles": "OCC(O)CCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3217186, "pref_name": "BUTILFENIN", "inchikey": "XSYSSUAGVNOMCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O5/c1-2-3-4-12-5-7-13(8-6-12)17-14(19)9-18(10-15(20)21)11-16(22)23/h5-8H,2-4,9-11H2,1H3,(H,17,19)(H,20,21)(H,22,23)", "smiles": "CCCCc1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1"}, {"compound_id": 3234082, "pref_name": "DIETHYLENETRIAMINEPENTAACETIC ACID PENTASODIUM SALT", "inchikey": "LQPLDXQVILYOOL-UHFFFAOYSA-I", "inchi": "InChI=1S/C14H23N3O10.5Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O"}, {"compound_id": 3228567, "pref_name": "2-(METHYLSULPHONYL)-10H-PHENOTHIAZINE", "inchikey": "XMSALNTWEPZQLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2S2/c1-18(15,16)9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)17-13/h2-8,14H,1H3", "smiles": "CS(=O)(=O)c1ccc2Sc3c(Nc2c1)cccc3"}, {"compound_id": 3192990, "pref_name": "SPIRILENE", "inchikey": "YBPJJOQQWQASHM-SWNXQHNESA-N", "inchi": "InChI=1S/C24H28FN3O/c1-19(20-9-11-21(25)12-10-20)6-5-15-27-16-13-24(14-17-27)23(29)26-18-28(24)22-7-3-2-4-8-22/h2-4,6-12H,5,13-18H2,1H3,(H,26,29)/b19-6-", "smiles": "C/C(=C/CCN1CCC2(CC1)N(CNC2=O)c3ccccc3)c4ccc(F)cc4"}, {"compound_id": 3440648, "pref_name": "11,13-DIETHYL-3,9-DIMETHYL-7,8,14,15-TETRAOXATETRACYCLO[8.3.1.1^{6,9}.0^{1,6}]PENTADECAN-12-ONE", "inchikey": "ZVZXOCJZAIGMNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O5/c1-5-11-13(18)12(6-2)16-9-10(3)7-8-17(16)20-15(4,21-22-17)14(11)19-16/h10-12,14H,5-9H2,1-4H3", "smiles": "CCC1C2OC3(CC(C)CCC34OOC2(C)O4)C(CC)C1=O"}, {"compound_id": 3429302, "pref_name": "CATECHIN", "inchikey": "PFTAWBLQPZVEMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2", "smiles": "OC1Cc2c(O)cc(O)cc2OC1c3ccc(O)c(O)c3"}, {"compound_id": 3229505, "pref_name": "4-TERT-BUTYL-2,6-DINITROCHLOROBENZENE", "inchikey": "FRFMLDNFLXIDSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2O4/c1-10(2,3)6-4-7(12(14)15)9(11)8(5-6)13(16)17/h4-5H,1-3H3", "smiles": "CC(C)(C)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3428832, "pref_name": "2-(4-((3-(BENZYLTHIO)-5-BUTYL-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "CVMYCJKHRJUCKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N4O3S/c1-2-3-13-25-30-31-28(36-19-21-9-5-4-6-10-21)32(25)18-20-14-16-22(17-15-20)29-26(33)23-11-7-8-12-24(23)27(34)35/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,33)(H,34,35)", "smiles": "CCCCc1nnc(SCc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3197545, "pref_name": "1-[(3-AMINOPHENYL)AMINO]-3-PHENOXYPROPAN-2-OL", "inchikey": "RFPKYQMWFYTWKO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18N2O2/c16-12-5-4-6-13(9-12)17-10-14(18)11-19-15-7-2-1-3-8-15/h1-9,14,17-18H,10-11,16H2", "smiles": "OC(COC=1C=CC=CC1)CNC=2C=CC=C(N)C2"}, {"compound_id": 3259369, "pref_name": "1-(2-CHLOROETHYL)-1,2,3,6-TETRAHYDRO-4-PHENYLPYRIDINIUM CHLORIDE", "inchikey": "ZSGKTBOEIUEDOS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16ClN.ClH/c14-8-11-15-9-6-13(7-10-15)12-4-2-1-3-5-12;/h1-6H,7-11H2;1H", "smiles": "[Cl-].ClCC[NH+]1CC=C(C=2C=CC=CC2)CC1"}, {"compound_id": 3207906, "pref_name": "NAFCAPROIC ACID", "inchikey": "NONNPKGLUCHFEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2/c1-3-16(4-2,15(17)18)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3,(H,17,18)", "smiles": "CCC(CC)(C(O)=O)c1cccc2ccccc12"}, {"compound_id": 3441844, "pref_name": "5'-(4-ISOVALEROYLOXYBUT-1-YNYL)-2,2'-BITHIOPHENE", "inchikey": "APLQBKOCISXZRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O2S2/c1-13(2)12-17(18)19-10-4-3-6-14-8-9-16(21-14)15-7-5-11-20-15/h5,7-9,11,13H,4,10,12H2,1-2H3", "smiles": "CC(C)CC(=O)OCCC#Cc1ccc(s1)c2cccs2"}, {"compound_id": 3214506, "pref_name": "1-CYCLOHEXENE-1-ACETONITRILE, 2,6,6-TRIMETHYL-", "inchikey": "UYIKUHRHWRRKCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-9-5-4-7-11(2,3)10(9)6-8-12/h4-7H2,1-3H3", "smiles": "CC1=C(CC#N)C(C)(C)CCC1"}, {"compound_id": 3198217, "pref_name": "(-)-2-[2-(3,5-DICHLORO-2-METHOXYPHENOXY)ETHYL]-1-ETHYLPYRROLIDINE", "inchikey": "DBARMDUSHJFUOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21Cl2NO2/c1-3-18-7-4-5-12(18)6-8-20-14-10-11(16)9-13(17)15(14)19-2/h9-10,12H,3-8H2,1-2H3", "smiles": "ClC=1C=C(Cl)C(OC)=C(OCCC2N(CC)CCC2)C1"}, {"compound_id": 3253560, "pref_name": "SODIUM 5-(1-ETHYLPYRIDIN-4(1H)-YLIDENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-ACETATE", "inchikey": "VNXVHNFCGVXGDY-UHFFFAOYSA-M", "inchi": "InChI=1/C12H12N2O3S2.Na/c1-2-13-5-3-8(4-6-13)10-11(17)14(7-9(15)16)12(18)19-10;/h3-6H,2,7H2,1H3,(H,15,16);/q;+1/p-1", "smiles": "[Na+].O=C([O-])CN1C(=O)C(SC1=S)=C2C=CN(C=C2)CC"}, {"compound_id": 3244726, "pref_name": "VINCLOZOLIN EPOXIDE", "inchikey": "LJBHFNIQVFDSBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO4/c1-12(9-5-18-9)10(16)15(11(17)19-12)8-3-6(13)2-7(14)4-8/h2-4,9H,5H2,1H3", "smiles": "CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C3CO3"}, {"compound_id": 3204413, "pref_name": "PHENOL, 2-[(4-CHLORO-2-NITROPHENYL)AZO]-6-(1,1-DIMETHYLETHYL)-4-METHYL-", "inchikey": "VCXHQNDCECCAOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClN3O3/c1-10-7-12(17(2,3)4)16(22)14(8-10)20-19-13-6-5-11(18)9-15(13)21(23)24/h5-9,19H,1-4H3/b20-14+", "smiles": "CC1=C/C(=NNc2c(cc(Cl)cc2)[N+](=O)[O-])/C(=O)C(=C1)C(C)(C)C"}, {"compound_id": 3246002, "pref_name": "HEXADECANOIC ACID, 2-BUTOXYETHYL ESTER", "inchikey": "QSSAKBZMXVUORV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22(23)25-21-20-24-19-6-4-2/h3-21H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCOCCCC"}, {"compound_id": 3232631, "pref_name": "2-((1,4-DIHYDROXY-9,10-DIOXO-2-ANTHRYL)THIO)ETHYL BENZOATE", "inchikey": "DMLGTNUPSULYID-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O6S/c24-16-12-17(30-11-10-29-23(28)13-6-2-1-3-7-13)22(27)19-18(16)20(25)14-8-4-5-9-15(14)21(19)26/h1-9,12,24,27H,10-11H2", "smiles": "Oc1cc(SCCOC(=O)c2ccccc2)c(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3225092, "pref_name": "4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL NONAN-1-OATE", "inchikey": "IEJIWAFZZKFSFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O4/c1-3-4-5-6-7-8-9-18(20)22-15-10-11-16-14(2)12-19(21)23-17(16)13-15/h10-13H,3-9H2,1-2H3", "smiles": "CCCCCCCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2"}, {"compound_id": 3450113, "pref_name": "1-(3-SEC-BUTOXYPROPOXY)-4-PHENOXYBENZENE", "inchikey": "KCEXWXBFJOHBPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O3/c1-3-16(2)20-14-7-15-21-17-10-12-19(13-11-17)22-18-8-5-4-6-9-18/h4-6,8-13,16H,3,7,14-15H2,1-2H3", "smiles": "CCC(C)OCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3202946, "pref_name": "29-(4-NONYLPHENOXY)-3,6,9,12,15,18,21,24,27-NONAOXANONACOSAN-1-OL", "inchikey": "CXIISRLRZRAKST-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3226666, "pref_name": "2-BROMO-9,11\u00df-DICHLORO-6\u00df-FLUORO-17,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "CAPJXOFUERKRLV-KSJJEJIISA-N", "inchi": "InChI=1/C26H30BrCl2FO6/c1-12-6-15-16-7-19(30)17-8-20(33)18(27)9-23(17,4)25(16,29)21(28)10-24(15,5)26(12,36-14(3)32)22(34)11-35-13(2)31/h8-9,12,15-16,19,21H,6-7,10-11H2,1-5H3", "smiles": "O=C1C=C2C(F)CC3C4CC(C)C(OC(=O)C)(C(=O)COC(=O)C)C4(C)CC(Cl)C3(Cl)C2(C=C1Br)C"}, {"compound_id": 3459600, "pref_name": "(2R,4S,4AR,6S,7R,8AR,9S)-4,7-DIMETHYL-2,9-BIS(2,3,4-TRIMETHOXYPHENYL)HEXAHYDRO-2H-4,6-(EPOXYMETHANO)CHROMEN-8(8AH)-ONE", "inchikey": "JJAKYZKICCWPNL-DVCLEUASSA-N", "inchi": "InChI=1S/C30H38O9/c1-15-18-13-19-27(23(15)31)38-22(16-9-11-20(32-3)28(36-7)25(16)34-5)14-30(19,2)39-24(18)17-10-12-21(33-4)29(37-8)26(17)35-6/h9-12,15,18-19,22,24,27H,13-14H2,1-8H3/t15-,18?,19-,22-,24-,27-,30+/m1/s1", "smiles": "COc1ccc([C@H]2C[C@]3(C)O[C@@H]([C@H]4C[C@@H]3[C@@H](O2)C(=O)[C@@H]4C)c5ccc(OC)c(OC)c5OC)c(OC)c1OC"}, {"compound_id": 3449692, "pref_name": "3-O-PROPIONYLSWIETENOLIDE", "inchikey": "UVFIZVLMQDHZIO-ZAOTVIJGSA-N", "inchi": "InChI=1S/C30H38O9/c1-7-38-26(34)21-17-12-16-18(30(5,24(17)33)23(28(21,2)3)22(32)27(35)36-6)8-10-29(4)19(16)13-20(31)39-25(29)15-9-11-37-14-15/h9,11,14,17-18,21-23,25,32H,7-8,10,12-13H2,1-6H3/t17-,18-,21-,22+,23-,25-,29+,30+/m0/s1", "smiles": "CCOC(=O)[C@@H]1[C@@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@](C)([C@@H]([C@@H](O)C(=O)OC)C1(C)C)C2=O"}, {"compound_id": 3216870, "pref_name": "1-BUTANOL, 4-METHOXY-", "inchikey": "KOVAQMSVARJMPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-7-5-3-2-4-6/h6H,2-5H2,1H3", "smiles": "COCCCCO"}, {"compound_id": 3448646, "pref_name": "3-DIMETHOXYTHIOPHOSPHORYLAMIDO-2-(2',3',4'-TRI-O-ACETYL-BETA-D-XYLOPYRANOSYL-1'-IMINO)THIAZOLIDINE-4-ONE", "inchikey": "MXVVCHWUWKVTCN-WWBGHNHMSA-N", "inchi": "InChI=1S/C16H24N3O10PS2/c1-8(20)27-11-6-26-15(14(29-10(3)22)13(11)28-9(2)21)17-16-19(12(23)7-32-16)18-30(31,24-4)25-5/h11,13-15H,6-7H2,1-5H3,(H,18,31)/b17-16+/t11-,13+,14-,15-/m1/s1", "smiles": "COP(=S)(NN1C(=O)CS/C/1=N/[C@@H]2OC[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)OC"}, {"compound_id": 3436528, "pref_name": "2-(DIETHYLAMINO)-N-(3-MERCAPTO-5-P-TOLYL-4H-1,2,4-TRIAZOL-4-YL)ACETAMIDE", "inchikey": "WLARFIJNGOVQKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N5OS/c1-4-19(5-2)10-13(21)18-20-14(16-17-15(20)22)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,17,22)(H,18,21)", "smiles": "CCN(CC)CC(=O)Nn1c(S)nnc1c2ccc(C)cc2"}, {"compound_id": 3234767, "pref_name": "4,4'-DICHLOROBUTYROPHENONE", "inchikey": "UKCHLVFIVJBCKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Cl2O/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2", "smiles": "ClCCCC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3236122, "pref_name": "1,4-PIPERAZINEDICARBOXALDEHYDE", "inchikey": "CBLGQEBXWDKYDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O2/c9-5-7-1-2-8(6-10)4-3-7/h5-6H,1-4H2", "smiles": "O=CN1CCN(C=O)CC1"}, {"compound_id": 3250026, "pref_name": "2-METHOXYETHANETHIOL", "inchikey": "VHXDADVHQVXSKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8OS/c1-4-2-3-5/h5H,2-3H2,1H3", "smiles": "COCCS"}, {"compound_id": 3241379, "pref_name": "METHYLMAGNESIUM BROMIDE", "inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M", "inchi": "InChI=1/CH3.BrH.Mg/h1H3;1H;/q;;+1/p-1/rCH3Mg.BrH/c1-2;/h1H3;1H/q+1;/p-1", "smiles": "[Br-].C[Mg+]"}, {"compound_id": 3216775, "pref_name": "2-CHLOROETHYL CAPRATE", "inchikey": "WRIOEJKKXQEEFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23ClO2/c1-2-3-4-5-6-7-8-9-12(14)15-11-10-13/h2-11H2,1H3", "smiles": "CCCCCCCCCC(=O)OCCCl"}, {"compound_id": 3223193, "pref_name": "BRONZE", "inchikey": "KUNSUQLRTQLHQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/Cu.Sn", "smiles": "[Cu].[Sn]"}, {"compound_id": 3452711, "pref_name": "1-(5'-CHLORO-4'-O-BETA-D-GLUCOPYRANOSYLOXY-2'-HYDROXYPHENYL)-3-(2-PYRIDYL)-PROPANE-1,3-DIONE", "inchikey": "MKWHQKJQDRVWPD-OUUBHVDSSA-N", "inchi": "InChI=1S/C20H20ClNO9/c21-10-5-9(12(24)6-14(26)11-3-1-2-4-22-11)13(25)7-15(10)30-20-19(29)18(28)17(27)16(8-23)31-20/h1-5,7,16-20,23,25,27-29H,6,8H2/t16-,17-,18+,19-,20-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cc(O)c(cc2Cl)C(=O)CC(=O)c3ccccn3)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3444500, "pref_name": "4-(3-(5-(N-(2,3-DIMETHYLPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "XFIYYLAGXAOFEP-BMRADRMJSA-N", "inchi": "InChI=1S/C31H28N2O7S/c1-19-8-5-11-26(20(19)2)33-41(37,38)30-13-7-9-24-25(30)10-6-12-27(24)32-31(36)17-15-23-14-16-28(39-21(3)34)29(18-23)40-22(4)35/h5-18,33H,1-4H3,(H,32,36)/b17-15+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4cccc(C)c4C)cc1OC(=O)C"}, {"compound_id": 3238609, "pref_name": "PROPYLENE GLYCOL DILAURATE", "inchikey": "WITKSCOBOCOGSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H52O4/c1-4-6-8-10-12-14-16-18-20-22-26(28)30-24-25(3)31-27(29)23-21-19-17-15-13-11-9-7-5-2/h25H,4-24H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCC"}, {"compound_id": 3197252, "pref_name": "2,3,4,9-TETRAHYDRO-8-METHYL-1H-CARBAZOLE", "inchikey": "YSOBXTJUYFKXDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h4-5,7,14H,2-3,6,8H2,1H3", "smiles": "Cc1cccc2c1[nH]c1c2CCCC1"}, {"compound_id": 3442087, "pref_name": "ISOBORNYL VALERATE", "inchikey": "ILUAVCBOWYHFAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3", "smiles": "CCCCC(=O)OC1CC2CCC1(C)C2(C)C"}, {"compound_id": 3212442, "pref_name": "THIETANE", "inchikey": "XSROQCDVUIHRSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2", "smiles": "C1CSC1"}, {"compound_id": 3443773, "pref_name": "4-(2-PHENOXYPHENYL)-1-((PYRIDIN-3-YL)METHYLENE)SEMICARBAZIDE", "inchikey": "PHJVZHLTDBQTNU-KGENOOAVSA-N", "inchi": "InChI=1S/C19H16N4O2/c24-19(23-21-14-15-7-6-12-20-13-15)22-17-10-4-5-11-18(17)25-16-8-2-1-3-9-16/h1-14H,(H2,22,23,24)/b21-14+", "smiles": "O=C(N\\N=C\\c1cccnc1)Nc2ccccc2Oc3ccccc3"}, {"compound_id": 3205995, "pref_name": "ETHANONE, 1-(2-CHLOROPHENYL)-", "inchikey": "ZDOYHCIRUPHUHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3", "smiles": "CC(=O)c1ccccc1Cl"}, {"compound_id": 3249795, "pref_name": "SODIUM 2-[3-[2-METHOXY-5-[(PHENYLAMINO)CARBONYL]PHENYL]-1-METHYLTRIAZEN-2-YL]ETHANESULPHONATE", "inchikey": "AJHCCXKXUHSCOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O5S/c1-21(10-11-27(23,24)25)20-19-15-12-13(8-9-16(15)26-2)17(22)18-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,22)(H,23,24,25)", "smiles": "[Na+].COc1ccc(cc1N=NN(C)CC[S]([O-])(=O)=O)C(=O)Nc2ccccc2"}, {"compound_id": 3212163, "pref_name": "N,N-DIMETHYLCYSTEAMINE", "inchikey": "DENMGZODXQRYAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NS/c1-5(2)3-4-6/h6H,3-4H2,1-2H3", "smiles": "CN(C)CCS"}, {"compound_id": 3456598, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(2-HYDROXYPHENYL)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "XHJFMKZNRGRQNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O2S/c1-13-12-23(19(25)18(13)14-8-4-6-10-16(14)24)21(2,3)20-22-15-9-5-7-11-17(15)26-20/h4-11,24H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccccc4O"}, {"compound_id": 3205670, "pref_name": "2-(CHLOROMETHYL)-1-(1-METHYLPROPYL)-4-NITROBENZENE", "inchikey": "JMCWLVUFEAUUQQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14ClNO2/c1-3-8(2)11-5-4-10(13(14)15)6-9(11)7-12/h4-6,8H,3,7H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(C(=C1)CCl)C(C)CC"}, {"compound_id": 2321027, "pref_name": "L-THREONIC ACID", "inchikey": "JPIJQSOTBSSVTP-STHAYSLISA-N", "inchi": "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1", "smiles": "O=C(O)[C@H](O)[C@@H](O)CO"}, {"compound_id": 3218567, "pref_name": "1,3,2-DIOXAPHOSPHOLANE, 2-BUTOXY-, 2-OXIDE", "inchikey": "PBCCGCZHDKGPSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13O4P/c1-2-3-4-8-11(7)9-5-6-10-11/h2-6H2,1H3", "smiles": "CCCCOP1(=O)OCCO1"}, {"compound_id": 3225118, "pref_name": "ELDORAL", "inchikey": "ZFVLHMJCLWOOOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O3/c1-2-11(14-6-4-3-5-7-14)8(15)12-10(17)13-9(11)16/h2-7H2,1H3,(H2,12,13,15,16,17)", "smiles": "CCC1(N2CCCCC2)C(=O)NC(=O)NC1=O"}, {"compound_id": 3434444, "pref_name": "MUNRONOID M", "inchikey": "AXMKWMRARWLYGM-NQNFFTDKSA-N", "inchi": "InChI=1S/C35H46O9/c1-19(2)14-30(38)43-28-15-25-32(5,6)44-31(39)17-29(42-21(4)37)35(25,9)26-16-27(41-20(3)36)33(7)23(22-12-13-40-18-22)10-11-24(33)34(26,28)8/h11-14,18,23,25-29H,10,15-17H2,1-9H3/t23-,25-,26-,27-,28+,29-,33-,34-,35-/m0/s1", "smiles": "CC(=CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C[C@H](OC(=O)C)[C@]2(C)[C@H]3C[C@H](OC(=O)C)[C@@]4(C)[C@@H](CC=C4[C@]13C)c5cocc5)C"}, {"compound_id": 3452647, "pref_name": "(R)-S-((S)-1-(DIBENZO[B,D]FURAN-2-YL)PROPAN-2-YL)2-(ALLYLOXYCARBONYLAMINO)PROPANETHIOATE", "inchikey": "LCZSJJBVYIFGSJ-LSDHHAIUSA-N", "inchi": "InChI=1S/C22H23NO4S/c1-4-11-26-22(25)23-15(3)21(24)28-14(2)12-16-9-10-20-18(13-16)17-7-5-6-8-19(17)27-20/h4-10,13-15H,1,11-12H2,2-3H3,(H,23,25)/t14-,15+/m0/s1", "smiles": "C[C@@H](Cc1ccc2oc3ccccc3c2c1)SC(=O)[C@@H](C)NC(=O)OCC=C"}, {"compound_id": 3231572, "pref_name": "CHLORO(1,1-DIMETHYLETHYL)METHYL(PENTAFLUOROPHENYL)SILANE", "inchikey": "MJNBRWDVIYIEKV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12ClF5Si/c1-11(2,3)10(12)18-9-7(16)5(14)4(13)6(15)8(9)17/h10H,18H2,1-3H3", "smiles": "FC=1C(F)=C(F)C(=C(F)C1F)[SiH2]C(Cl)C(C)(C)C"}, {"compound_id": 3432293, "pref_name": "3-OXOOLEAN-12-EN-28-OICACIDMETHYLESTER ", "inchikey": "PPMUFCXCVKVCSV-VNNAKPRGSA-N", "inchi": "InChI=1S/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,28-,29+,30+,31-/m0/s1", "smiles": "COC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2"}, {"compound_id": 3240840, "pref_name": "2-NAPHTHYL BENZOATE", "inchikey": "DWJIJRSTYFPKGD-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12O2/c18-17(14-7-2-1-3-8-14)19-16-11-10-13-6-4-5-9-15(13)12-16/h1-12H", "smiles": "O=C(OC=1C=CC=2C=CC=CC2C1)C=3C=CC=CC3"}, {"compound_id": 3229676, "pref_name": "TETRAHYDRO-2-[(METHYLPHENYL)THIO]-2H-PYRAN", "inchikey": "FASJGHIXLJLMTG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16OS/c1-10-6-2-3-7-11(10)14-12-8-4-5-9-13-12/h2-3,6-7,12H,4-5,8-9H2,1H3", "smiles": "O1CCCCC1SC=2C=CC=CC2C"}, {"compound_id": 3455027, "pref_name": "8-(2-ETHYNYL-6-METHOXY-4-METHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "DTKAVPLAYBNOOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O4/c1-4-12-9-11(2)10-13(22-3)14(12)15-16(20)18-5-7-23-8-6-19(18)17(15)21/h1,9-10,15H,5-8H2,2-3H3", "smiles": "COc1cc(C)cc(C#C)c1C2C(=O)N3CCOCCN3C2=O"}, {"compound_id": 3235164, "pref_name": "METHYL 4-NITRONAPHTHYL ETHER", "inchikey": "YFJKGPRYPHFGQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO3/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7H,1H3", "smiles": "COc1c2ccccc2c(cc1)[N+](=O)[O-]"}, {"compound_id": 3252451, "pref_name": "GLYCINE, N,N-(1-HYDROXY-1,2-ETHANEDIYL)BIS[N-(CARBOXYMETHYL)-, MONOSODIUM SALT", "inchikey": "DYWPMNMUNTZNPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O9/c13-6(12(4-9(18)19)5-10(20)21)1-11(2-7(14)15)3-8(16)17/h6,13H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)", "smiles": "[Na+].OC(CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC([O-])=O"}, {"compound_id": 3226975, "pref_name": "BUTANOIC ACID, 3-AMINO-2,2,3-TRIMETHYL-, METHYL ESTER", "inchikey": "BJSXLPVEEZIQQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO2/c1-7(2,6(10)11-5)8(3,4)9/h9H2,1-5H3", "smiles": "COC(=O)C(C)(C)C(C)(C)N"}, {"compound_id": 3429237, "pref_name": "4-((1-PHENYLNAPHTHALEN-2-YL)METHYL)-5-(PIPERIDIN-4-YL)ISOXAZOL-3-OL ", "inchikey": "PUJKPXPABLQPRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N2O2/c28-25-22(24(29-27-25)19-12-14-26-15-13-19)16-20-11-10-17-6-4-5-9-21(17)23(20)18-7-2-1-3-8-18/h1-11,19,26H,12-16H2,(H,27,28)", "smiles": "Oc1noc(C2CCNCC2)c1Cc3ccc4ccccc4c3c5ccccc5"}, {"compound_id": 3251322, "pref_name": "2-ACRYLAMIDO-2-METHYLPROPANESULFONIC ACID, CALCIUM SALT", "inchikey": "BEBLEPZOMMWNIF-UHFFFAOYSA-L", "inchi": "InChI=1S/2C7H13NO4S.Ca/c2*1-4-6(9)8-7(2,3)5-13(10,11)12;/h2*4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;;+2/p-2", "smiles": "CC(C)(CS(=O)(=O)[O-])NC(=O)C=C.CC(C)(CS(=O)(=O)[O-])NC(=O)C=C.[Ca+2]"}, {"compound_id": 3448716, "pref_name": "1-(3-FLUOROBENZYL)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "IGTREIYZVKUTSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12FN3/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)", "smiles": "Nc1nc2ccccc2n1Cc3cccc(F)c3"}, {"compound_id": 3255984, "pref_name": "5-CYCLOPENTYL-2,4-XYLENOL", "inchikey": "UUJXQBDCMBHRJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-9-7-10(2)13(14)8-12(9)11-5-3-4-6-11/h7-8,11,14H,3-6H2,1-2H3", "smiles": "Cc1cc(C)c(cc1O)C1CCCC1"}, {"compound_id": 3222925, "pref_name": "4-BROMO-2-FLUOROBENZONITRILE", "inchikey": "HGXWRDPQFZKOLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H", "smiles": "Fc1cc(Br)ccc1C#N"}, {"compound_id": 3445093, "pref_name": "3-(4-HYDROXY-3-METHOXY-PHENYLIDENESEMICARBAZONE)-2-PHENYL-3H-QUINAZOLIN-4-ONE", "inchikey": "JRPMOWLLMOMMJS-ZVHZXABRSA-N", "inchi": "InChI=1S/C23H19N5O4/c1-32-20-13-15(11-12-19(20)29)14-24-26-23(31)27-28-21(16-7-3-2-4-8-16)25-18-10-6-5-9-17(18)22(28)30/h2-14,29H,1H3,(H2,26,27,31)/b24-14+", "smiles": "COc1cc(\\C=N\\NC(=O)NN2C(=O)c3ccccc3N=C2c4ccccc4)ccc1O"}, {"compound_id": 3207724, "pref_name": "2,4(1H,3H)-PYRIMIDINEDIONE, 1,3-DIMETHYL-", "inchikey": "JSDBKAHWADVXFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3", "smiles": "Cn1ccc(=O)n(C)c1=O"}, {"compound_id": 3454774, "pref_name": "2-(2,6-DIETHYL-4-METHYLPHENYL)-7-HYDROXYTETRAHYDROPYRAZOLO[1,2-A][1,2]DIAZEPINE-1,3(2H,5H)-DIONE", "inchikey": "MUEPNULEMYOUFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2O3/c1-4-13-10-12(3)11-14(5-2)16(13)17-18(23)20-8-6-15(22)7-9-21(20)19(17)24/h10-11,15,17,22H,4-9H2,1-3H3", "smiles": "CCc1cc(C)cc(CC)c1C2C(=O)N3CCC(O)CCN3C2=O"}, {"compound_id": 2323817, "pref_name": "RAMIPRIL", "inchikey": "HDACQVRGBOVJII-JBDAPHQKSA-N", "inchi": "InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21"}, {"compound_id": 3261361, "pref_name": "ETHANONE, 1-(2,5-DICHLOROPHENYL)-", "inchikey": "CYNFEPKQDJHIMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3", "smiles": "CC(=O)c1c(Cl)ccc(Cl)c1"}, {"compound_id": 3435358, "pref_name": "SULFOXAFLOR", "inchikey": "ZVQOOHYFBIDMTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3", "smiles": "CC(c1ccc(nc1)C(F)(F)F)S(=O)(=NC#N)C"}, {"compound_id": 3233557, "pref_name": "2,4,5-TRIFLUOROBENZONITRILE", "inchikey": "DLKNOGQOOZFICZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2F3N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H", "smiles": "Fc1cc(F)c(cc1F)C#N"}, {"compound_id": 3230582, "pref_name": "TETRAZOLAST", "inchikey": "LIRHINFDFZWXPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N8/c1-2-4-8-6(3-1)5-7(9-11-14-15-12-9)10-13-16-17-18(8)10/h1-5H,(H,11,12,14,15)", "smiles": "[nH]1nnc(n1)c2cc3ccccc3n4nnnc24"}, {"compound_id": 3434400, "pref_name": "TRYPTOQUIVALINE O", "inchikey": "GEURDGODABUDHB-SLFNRPLXSA-N", "inchi": "InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(30)10-17(20(29)25(12)21(22)26)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3/t12-,17+,21-,22+/m1/s1", "smiles": "C[C@H]1N2[C@@H]3N(C1=O)c4ccccc4[C@@]3(O)C[C@H](N5C=Nc6ccccc6C5=O)C2=O"}, {"compound_id": 3232779, "pref_name": "5-HYDROXY-3-(4-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-7-YL 6-O-ACETYLHEXOPYRANOSIDE (6-O-ACETYLGENISTIN)", "inchikey": "DXWGBJJLEDQBKS-LDBVRRDLSA-N", "inchi": "InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3/t17-,20-,21+,22-,23-/m1/s1", "smiles": "CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O"}, {"compound_id": 3215003, "pref_name": "5-METHOXY-4-(MORPHOLIN-4-YL)-2-((P-TOLYL)THIO)BENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "VOIGUAXCQHBXKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N3O2S/c1-13-3-5-14(6-4-13)24-18-12-16(21-7-9-23-10-8-21)17(22-2)11-15(18)20-19/h3-6,11-12H,7-10H2,1-2H3/q+1", "smiles": "F[B-](F)(F)F.COc1c(cc(Sc2ccc(C)cc2)c(c1)[N+]#N)N1CCOCC1"}, {"compound_id": 3258742, "pref_name": "PENTYL ANTHRANILATE", "inchikey": "JCKCYPSMCQDSHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8H,2-3,6,9,13H2,1H3", "smiles": "CCCCCOC(=O)c1ccccc1N"}, {"compound_id": 3193620, "pref_name": "P-BROMOPHENETHYL ALCOHOL", "inchikey": "PMOSJSPFNDUAFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2", "smiles": "OCCc1ccc(Br)cc1"}, {"compound_id": 3452733, "pref_name": "3-(4-(7-PHENOXYHEPTYL)PIPERAZIN-1-YL)PROPAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "NRBNEIXUHMLHTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35N3O.3ClH/c21-12-9-14-23-17-15-22(16-18-23)13-7-2-1-3-8-19-24-20-10-5-4-6-11-20;;;/h4-6,10-11H,1-3,7-9,12-19,21H2;3*1H", "smiles": "Cl.Cl.Cl.NCCCN1CCN(CCCCCCCOc2ccccc2)CC1"}, {"compound_id": 3446504, "pref_name": "7-CINNAMOYLOXYCOUMARIN", "inchikey": "KLKXPHTZXIJTLV-UXBLZVDNSA-N", "inchi": "InChI=1S/C18H12O4/c19-17(10-6-13-4-2-1-3-5-13)21-15-9-7-14-8-11-18(20)22-16(14)12-15/h1-12H/b10-6+", "smiles": "O=C(Oc1ccc2C=CC(=O)Oc2c1)\\C=C\\c3ccccc3"}, {"compound_id": 3202718, "pref_name": "DIHYDROSINAPIC ACID", "inchikey": "BPPVOXVSMSXBEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h5-6,14H,3-4H2,1-2H3,(H,12,13)", "smiles": "COc1cc(CCC(=O)O)cc(OC)c1O"}, {"compound_id": 3250575, "pref_name": "N-(2-AMINOETHYL)PALMITAMIDE PHOSPHATE", "inchikey": "XORGSWPUTFUITJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H38N2O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19;1-5(2,3)4/h2-17,19H2,1H3,(H,20,21);(H3,1,2,3,4)", "smiles": "O=C(NCCN)CCCCCCCCCCCCCCC.O=P(O)(O)O"}, {"compound_id": 3239080, "pref_name": "4-((2,4-DIAMINO-5-METHYLPHENYL)AMINO)PHENOL", "inchikey": "VDGHWKVBYSUBOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O/c1-8-6-13(12(15)7-11(8)14)16-9-2-4-10(17)5-3-9/h2-7,16-17H,14-15H2,1H3", "smiles": "Cc1cc(Nc2ccc(O)cc2)c(N)cc1N"}, {"compound_id": 3458442, "pref_name": "N'-[(4-CHLOROPHENYL)METHYLIDENE]PIPERAZINE-1-CARBOTHIOHYDRAZIDE", "inchikey": "AYRPISSOEZLVSD-OQLLNIDSSA-N", "inchi": "InChI=1S/C12H15ClN4S/c13-11-3-1-10(2-4-11)9-15-16-12(18)17-7-5-14-6-8-17/h1-4,9,14H,5-8H2,(H,16,18)/b15-9+", "smiles": "Clc1ccc(\\C=N\\NC(=S)N2CCNCC2)cc1"}, {"compound_id": 3224667, "pref_name": "ACETANILIDE, 4'-ALLYLOXY-", "inchikey": "UVGQOPZEALYXKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-3-8-14-11-6-4-10(5-7-11)12-9(2)13/h3-7H,1,8H2,2H3,(H,12,13)", "smiles": "CC(=O)Nc1ccc(OCC=C)cc1"}, {"compound_id": 3440685, "pref_name": "5-(5-(4-(2-CHLORO-1,1,2-TRIFLUOROETHOXY)CYCLOHEXYL)-3-METHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "VFTDIBRMMZUIIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21Cl2F4N3OS/c1-11-10-16(12-6-8-13(9-7-12)32-22(27,28)21(24)26)33-18(11)20-29-19(30-31(20)2)17-14(23)4-3-5-15(17)25/h3-5,10,12-13,21H,6-9H2,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)C4CCC(CC4)OC(F)(F)C(F)Cl"}, {"compound_id": 3196962, "pref_name": "UNICONAZOLE", "inchikey": "YNWVFADWVLCOPU-MDWZMJQESA-N", "inchi": "InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+", "smiles": "CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O"}, {"compound_id": 3429447, "pref_name": "(3,5-DIBROMO-2-PYRIDINYL)-AMINOMETHYLENE-1,1-BISPHOSPHONATE ", "inchikey": "YARWVPFWWYHTQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8Br2N2O6P2/c7-3-1-4(8)5(9-2-3)10-6(17(11,12)13)18(14,15)16/h1-2,6H,(H,9,10)(H2,11,12,13)(H2,14,15,16)", "smiles": "OP(=O)(O)C(Nc1ncc(Br)cc1Br)P(=O)(O)O"}, {"compound_id": 3249647, "pref_name": "2-BROMO-4'-METHYLACETOPHENONE", "inchikey": "KRVGXFREOJHJAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3", "smiles": "Cc1ccc(cc1)C(=O)CBr"}, {"compound_id": 3234048, "pref_name": "4-P-TOLYLBUTYRIC ACID", "inchikey": "IXWOVMRDYFFXGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-9-5-7-10(8-6-9)3-2-4-11(12)13/h5-8H,2-4H2,1H3,(H,12,13)", "smiles": "Cc1ccc(CCCC(=O)O)cc1"}, {"compound_id": 3221111, "pref_name": "SENNOSIDE B", "inchikey": "IPQVTOJGNYVQEO-AIFLABODSA-N", "inchi": "InChI=1/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)", "smiles": "OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C(=O)O)c8cc(cc(O)c8C(=O)c23)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3210361, "pref_name": "6-DIAZO-5-OXO-L-NORLEUCINE", "inchikey": "YCWQAMGASJSUIP-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)/t5-/m0/s1", "smiles": "C(CC(=O)C=[N+]=[N-])[C@@H](C(=O)O)N"}, {"compound_id": 3254432, "pref_name": "CHLORAL", "inchikey": "HFFLGKNGCAIQMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H", "smiles": "ClC(Cl)(Cl)C=O"}, {"compound_id": 3230012, "pref_name": "2,2',3,6,6'-PENTACHLOROBIPHENYL", "inchikey": "QQFGAXUIQVKBKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-6-2-1-3-7(14)10(6)11-8(15)4-5-9(16)12(11)17/h1-5H", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C=CC=C1Cl"}, {"compound_id": 3224840, "pref_name": "2-CHLORO-N-(2,4-DICHLOROPHENYL)-4,4-DIMETHYL-3-OXOVALERAMIDE", "inchikey": "NQACSEZYALURGG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14Cl3NO2/c1-13(2,3)11(18)10(16)12(19)17-9-5-4-7(14)6-8(9)15/h4-6,10H,1-3H3,(H,17,19)", "smiles": "O=C(NC1=CC=C(Cl)C=C1Cl)C(Cl)C(=O)C(C)(C)C"}, {"compound_id": 3450842, "pref_name": "3-TERT-BUTYL-4-CHLORO-1-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "HGVSBZQKJVQFSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClF3N5OS/c1-11(2,3)7-5(13)6(21(4)20-7)8(22)17-10-19-18-9(23-10)12(14,15)16/h1-4H3,(H,17,19,22)", "smiles": "Cn1nc(c(Cl)c1C(=O)Nc2nnc(s2)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3218133, "pref_name": "ETHANESULFONIC ACID, 2-[BIS(2-HYDROXYETHYL)AMINO]-", "inchikey": "AJTVSSFTXWNIRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)", "smiles": "OCCN(CCO)CCS(=O)(=O)O"}, {"compound_id": 2319193, "pref_name": "MK-3168", "inchikey": "WRBFPGYDKJBYBI-SJORKVTESA-N", "inchi": "InChI=1S/C21H21ClN4OS/c1-25(2)20(27)17-10-16(17)13-4-6-14(7-5-13)19-21(26(3)12-24-19)28-18-9-8-15(22)11-23-18/h4-9,11-12,16-17H,10H2,1-3H3/t16-,17+/m1/s1", "smiles": "CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1"}, {"compound_id": 3253447, "pref_name": "2,2',5-TRICHLOROBIPHENYL (PCB 18)", "inchikey": "DCMURXAZTZQAFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H", "smiles": "Clc1ccc(Cl)c(c1)-c1ccccc1Cl"}, {"compound_id": 3438710, "pref_name": "N-[(E)-2-(2-CHLOROPHENYL)-1-(6-NITRO-1H-BENZIMIDAZOL-2-YL)VINYL]BENZAMIDE", "inchikey": "ARCNUTCRQQXNKI-UDWIEESQSA-N", "inchi": "InChI=1S/C22H15ClN4O3/c23-17-9-5-4-8-15(17)12-20(26-22(28)14-6-2-1-3-7-14)21-24-18-11-10-16(27(29)30)13-19(18)25-21/h1-13H,(H,24,25)(H,26,28)/b20-12+", "smiles": "[O-][N+](=O)c1ccc2nc([nH]c2c1)\\C(=C/c3ccccc3Cl)\\NC(=O)c4ccccc4"}, {"compound_id": 3231013, "pref_name": "1-FLUORODODECANE", "inchikey": "YHYBNVZCQIDLSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25F/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3", "smiles": "FCCCCCCCCCCCC"}, {"compound_id": 3256961, "pref_name": "BUTYL 12-HYDROXYOCTADECANOATE", "inchikey": "UJMGZZUDBFIODG-UHFFFAOYSA-N", "inchi": "InChI=1/C22H44O3/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2/h21,23H,3-20H2,1-2H3", "smiles": "O=C(OCCCC)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3227581, "pref_name": "1-(5-FLUOROPENTYL)-N-(TRICYCLO[3.3.1.1~3,7~]DECAN-1-YL)-1H-INDAZOLE-3-CARBOXAMIDE", "inchikey": "UCMFSGVIEPXYIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30FN3O/c24-8-4-1-5-9-27-20-7-3-2-6-19(20)21(26-27)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,25,28)", "smiles": "C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NN(C5=CC=CC=C54)CCCCCF"}, {"compound_id": 3244698, "pref_name": "1-ETHYL-2-(HEPTADECYL)-4,5-DIHYDRO-1-(2-HYDROXYETHYL)-1H-IMIDAZOLIUM ETHYL SULPHATE", "inchikey": "JQVAIHWXOXBIMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H49N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25-20-21-26(24,4-2)22-23-27/h27H,3-23H2,1-2H3/q+1", "smiles": "CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCO.CCO[S]([O-])(=O)=O"}, {"compound_id": 3440712, "pref_name": "4-(5-(3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOL-5-YL)-4-METHYLTHIOPHEN-2-YL)PYRIDINE", "inchikey": "BOFFZGGIYDNCFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClFN4S/c1-11-10-15(12-6-8-22-9-7-12)26-17(11)19-23-18(24-25(19)2)16-13(20)4-3-5-14(16)21/h3-10H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccncc4"}, {"compound_id": 3200628, "pref_name": "2,2,3,3-TETRAFLUORO-1-PROPANOL", "inchikey": "NBUKAOOFKZFCGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4F4O/c4-2(5)3(6,7)1-8/h2,8H,1H2", "smiles": "OCC(F)(F)C(F)F"}, {"compound_id": 3193586, "pref_name": "5-METHYL-2-UNDECYL-1H-IMIDAZOLE-4-CARBODITHIOIC ACID", "inchikey": "PAEDOSGPFZUHAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28N2S2/c1-3-4-5-6-7-8-9-10-11-12-14-17-13(2)15(18-14)16(19)20/h3-12H2,1-2H3,(H,17,18)(H,19,20)", "smiles": "CCCCCCCCCCCc1nc(C(=S)S)c(C)[nH]1"}, {"compound_id": 3453561, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CYANO-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "XNXSKIYJYGNZTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4O/c1-12-15(10-19)16(22(5)21-12)17(23)20-11-13-6-8-14(9-7-13)18(2,3)4/h6-9H,11H2,1-5H3,(H,20,23)", "smiles": "Cc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1C#N"}, {"compound_id": 3254030, "pref_name": "DIBUTYLTIN DIBENZOATE", "inchikey": "BAEVEFNKUYDGMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O5/c1-28-15-6-4-5-13(11-15)21-23-17-12-14(9-10-19(17)29-21)22-20(25)16-7-2-3-8-18(16)24(26)27/h2-12H,1H3,(H,22,25)", "smiles": "COc1cccc(c1)c2oc3ccc(NC(=O)c4ccccc4[N+]([O-])=O)cc3n2"}, {"compound_id": 3257637, "pref_name": "3-METHYLPENT-2-EN-1-YL ACETATE", "inchikey": "IJCQHJBYPARIAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-4-7(2)5-6-10-8(3)9/h5H,4,6H2,1-3H3", "smiles": "CC(=O)OCC=C(C)CC"}, {"compound_id": 3248481, "pref_name": "N-(2,5-DIHYDRO-2-PHENYL-5-THIOXO-1H-1,2,4-TRIAZOL-3-YL)DECAN-1-AMIDE", "inchikey": "NYAPNLOFIICOGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N4OS/c1-2-3-4-5-6-7-11-14-16(23)19-17-20-18(24)21-22(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3,(H2,19,20,21,23,24)", "smiles": "CCCCCCCCCC(=O)Nc1nc(=S)[nH]n1c1ccccc1"}, {"compound_id": 3443584, "pref_name": "6-(3-(4-CHLOROPHENYL)-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE", "inchikey": "FKEXLJLRMFVIAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13ClN4O/c22-16-8-6-14(7-9-16)20-25-23-13-26(20)17-10-11-18-19(12-17)27-21(24-18)15-4-2-1-3-5-15/h1-13H", "smiles": "Clc1ccc(cc1)c2nncn2c3ccc4nc(oc4c3)c5ccccc5"}, {"compound_id": 3242140, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-4-[[4-[[(4-METHYLPHENYL)SULPHONYL]AMINO]CYCLOHEXYL]AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "UXBSXPIGFWJKHJ-UHFFFAOYSA-M", "inchi": "InChI=1/C27H27N3O7S2.Na/c1-15-6-12-18(13-7-15)38(33,34)30-17-10-8-16(9-11-17)29-21-14-22(39(35,36)37)25(28)24-23(21)26(31)19-4-2-3-5-20(19)27(24)32;/h2-7,12-14,16-17,29-30H,8-11,28H2,1H3,(H,35,36,37);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4CCC(NS(=O)(=O)C5=CC=C(C=C5)C)CC4)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3192939, "pref_name": "DIETHYLMETHYL[3-[(1-OXOOCTADECYL)AMINO]PROPYL]AMMONIUM CHLORIDE", "inchikey": "AUSNCNLXNKNARV-UHFFFAOYSA-N", "inchi": "InChI=1/C26H54N2O.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)27-24-22-25-28(4,6-2)7-3;/h5-25H2,1-4H3;1H", "smiles": "[Cl-].O=C(NCCC[N+](C)(CC)CC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3437364, "pref_name": "5-PHENYL-3-(2-P-TOLYLAMINO-ETHYL)-OXAZOLIDINE-2,4-DIONE", "inchikey": "QHFHXAKJKPIJPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O3/c1-13-7-9-15(10-8-13)19-11-12-20-17(21)16(23-18(20)22)14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3", "smiles": "Cc1ccc(NCCN2C(=O)OC(C2=O)c3ccccc3)cc1"}, {"compound_id": 3217929, "pref_name": "P-NITROBENZYL (6R-TRANS)-7-AMINO-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE", "inchikey": "ABTUPEBOWRKQLD-FZMZJTMJSA-N", "inchi": "InChI=1S/C15H15N3O5S/c1-8-7-24-14-11(16)13(19)17(14)12(8)15(20)23-6-9-2-4-10(5-3-9)18(21)22/h2-5,11,14H,6-7,16H2,1H3/t11-,14+/m1/s1", "smiles": "CC1=C(N2C(SC1)C(N)C2=O)C(=O)OCc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3197035, "pref_name": "BENZENESULFONIC ACID, 5-[[4-(AMINOSULFONYL)-2-NITROPHENYL]AMINO]-2-(PHENYLAMINO)-", "inchikey": "DTPZBFSWSXHTAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O7S2/c19-30(25,26)14-7-9-15(17(11-14)22(23)24)21-13-6-8-16(18(10-13)31(27,28)29)20-12-4-2-1-3-5-12/h1-11,20-21H,(H2,19,25,26)(H,27,28,29)", "smiles": "NS(=O)(=O)c1cc(c(Nc2ccc(Nc3ccccc3)c(c2)S(=O)(=O)O)cc1)[N+](=O)[O-]"}, {"compound_id": 3220352, "pref_name": "ETHYL 2-(TRIPHENYLPHOSPHORANYLIDENE)PROPIONATE", "inchikey": "KZENFXVDPUMQOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,3H2,1-2H3", "smiles": "CCOC(=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C"}, {"compound_id": 3232881, "pref_name": "QUASSIN", "inchikey": "IOSXSVZRTUWBHC-LBTVDEKVSA-N", "inchi": "InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1", "smiles": "COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O"}, {"compound_id": 3454208, "pref_name": "2-(3-(4-CHLOROPHENOXY)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "BLWXMBULDZJVET-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClNO3/c1-18-16(19)15(20-2)11-4-3-5-14(10-11)21-13-8-6-12(17)7-9-13/h3-10,15H,1-2H3,(H,18,19)", "smiles": "CNC(=O)C(OC)c1cccc(Oc2ccc(Cl)cc2)c1"}, {"compound_id": 3458991, "pref_name": "3-(4'-FLUOROBIPHENYL-4-YL)-2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "OSFFKNHVPHMPFH-KEKNWZKVSA-N", "inchi": "InChI=1S/C26H31FN2O4S/c1-16(2)22(34)23(30)29-26(13-3-4-14-26)25(33)28-21(24(31)32)15-17-5-7-18(8-6-17)19-9-11-20(27)12-10-19/h5-12,16,21-22,34H,3-4,13-15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t21?,22-/m0/s1", "smiles": "CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccc(F)cc3)C(=O)O"}, {"compound_id": 3253331, "pref_name": "2,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDEN-5(OR 6)-YL ISOBUTYRATE", "inchikey": "ZOBWORVDPYYRAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11/h5,8-10,12-13H,3-4,6-7H2,1-2H3", "smiles": "CC(C)C(=O)OC1CC2CC1C3=CCCC23"}, {"compound_id": 3197215, "pref_name": "(3,3-DIETHOXY-2,2-DIMETHYLPROPYL)BENZENE", "inchikey": "ZBGABXFKVXZYAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-5-16-14(17-6-2)15(3,4)12-13-10-8-7-9-11-13/h7-11,14H,5-6,12H2,1-4H3", "smiles": "CCOC(OCC)C(C)(C)Cc1ccccc1"}, {"compound_id": 2125665, "pref_name": "ABT-072", "inchikey": "XMZSTQYSBYEENY-RMKNXTFCSA-N", "inchi": "InChI=1S/C24H27N3O5S/c1-24(2,3)20-15-19(27-13-12-21(28)25-23(27)29)14-17(22(20)32-4)9-6-16-7-10-18(11-8-16)26-33(5,30)31/h6-15,26H,1-5H3,(H,25,28,29)/b9-6+", "smiles": "COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C"}, {"compound_id": 3226143, "pref_name": "VENLAFAXINE TP 32", "inchikey": "YLBCBGKDQKXOTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O4/c1-19-13-7-5-12(6-8-13)15(18,11-16)14(17)9-3-2-4-10-14/h5-8,11,17-18H,2-4,9-10H2,1H3", "smiles": "COc1ccc(cc1)C(O)(C=O)C1(O)CCCCC1"}, {"compound_id": 3207874, "pref_name": "Z,Z,Z,Z-7,13,16,19-DOCOSATETRAEN-1-YL ISOBUTYRATE", "inchikey": "IHFUWVNHVLVCKZ-LYBCEPMBSA-N", "inchi": "InChI=1S/C26H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(2)3/h5-6,8-9,11-12,17-18,25H,4,7,10,13-16,19-24H2,1-3H3/b6-5-,9-8-,12-11-,18-17-", "smiles": "CC/C=CC/C=CC/C=CCCCC/C=CCCCCCCOC(=O)C(C)C"}, {"compound_id": 3427650, "pref_name": "PALMITIC ACID", "inchikey": "IPCSVZSSVZVIGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)", "smiles": "CCCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3232476, "pref_name": "(5A,8A,9A)-2-CHLORO-5,8,9,10-TETRAHYDRO-5,9-METHANOBENZOCYCLOOCTEN-8-YLAMMONIUM CHLORIDE", "inchikey": "AVVSOBGTJTTZKQ-SYZAXYKSSA-N", "inchi": "InChI=1/C13H14ClN.ClH/c14-11-2-3-12-8-1-4-13(15)10(5-8)6-9(12)7-11;/h1-4,7-8,10,13H,5-6,15H2;1H", "smiles": "[Cl-].ClC1=CC=C2C(=C1)CC3CC2C=CC3[NH3+]"}, {"compound_id": 3437356, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])QUINOLINE-3-[N-(2-HYDROXY-5-NITRO PHENYL METHYLIDINE)]CARBOHYDRAZIDE", "inchikey": "QAOWDGNTVJHTKW-KTZMUZOWSA-N", "inchi": "InChI=1S/C21H14ClN5O5/c1-10-6-17(22)25-15-4-3-13-19(18(10)15)23-9-14(20(13)29)21(30)26-24-8-11-7-12(27(31)32)2-5-16(11)28/h2-9,28H,1H3,(H,23,29)(H,26,30)/b24-8+", "smiles": "Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)N\\N=C\\c4cc(ccc4O)[N+](=O)[O-]"}, {"compound_id": 3229300, "pref_name": "3-BROMO-2-[[4-(DIETHYLAMINO)-O-TOLYL]AZO]-5-METHYLBENZONITRILE", "inchikey": "PXONGEDHJMHZGT-UHFFFAOYSA-N", "inchi": "InChI=1/C19H21BrN4/c1-5-24(6-2)16-7-8-18(14(4)11-16)22-23-19-15(12-21)9-13(3)10-17(19)20/h7-11H,5-6H2,1-4H3", "smiles": "N#CC1=CC(=CC(Br)=C1N=NC2=CC=C(C=C2C)N(CC)CC)C"}, {"compound_id": 3209456, "pref_name": "4-ETHYL-6-(2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL)HEX-2-ENE-1,4-DIOL", "inchikey": "VGKUDTFPDSFCFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H30O2/c1-5-17(19,11-7-13-18)12-9-15-14(2)8-6-10-16(15,3)4/h7-8,11,15,18-19H,5-6,9-10,12-13H2,1-4H3", "smiles": "OCC=CC(O)(CC)CCC1C(=CCCC1(C)C)C"}, {"compound_id": 3435890, "pref_name": "N,N'-(BUTANE-1,4-DIYL)BIS(2-METHYLBENZENESULFONAMIDE)", "inchikey": "PYKUDZQIFVPTAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O4S2/c1-15-9-3-5-11-17(15)25(21,22)19-13-7-8-14-20-26(23,24)18-12-6-4-10-16(18)2/h3-6,9-12,19-20H,7-8,13-14H2,1-2H3", "smiles": "Cc1ccccc1S(=O)(=O)NCCCCNS(=O)(=O)c2ccccc2C"}, {"compound_id": 3220735, "pref_name": "BENZENE, 1-(1,1-DIMETHYLETHYL)-2-METHOXY-4-METHYL-", "inchikey": "NFDFEFJTYRAHEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-9-6-7-10(12(2,3)4)11(8-9)13-5/h6-8H,1-5H3", "smiles": "COc1cc(C)ccc1C(C)(C)C"}, {"compound_id": 3256893, "pref_name": "3-BROMO-4-FLUOROBENZOYL CHLORIDE", "inchikey": "HPHZOCIBMCWXCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3BrClFO/c8-5-3-4(7(9)11)1-2-6(5)10/h1-3H", "smiles": "O=C(Cl)C1=CC=C(F)C(Br)=C1"}, {"compound_id": 3443194, "pref_name": "N1-(4-AMINOBENZENESULFONYL)-3-METHYL-1H-PYRROLO[3,2-C]PYRIDINE", "inchikey": "OFUOYOQGXXXBHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O2S/c1-10-9-17(14-6-7-16-8-13(10)14)20(18,19)12-4-2-11(15)3-5-12/h2-9H,15H2,1H3", "smiles": "Cc1cn(c2ccncc12)S(=O)(=O)c3ccc(N)cc3"}, {"compound_id": 3431550, "pref_name": "4-CHLORO-2-(3,4-DICHLOROPHENYLCARBAMOYL)PHENYL UNDECYLCARBAMATE ", "inchikey": "RVTUXGMYFNKEOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31Cl3N2O3/c1-2-3-4-5-6-7-8-9-10-15-29-25(32)33-23-14-11-18(26)16-20(23)24(31)30-19-12-13-21(27)22(28)17-19/h11-14,16-17H,2-10,15H2,1H3,(H,29,32)(H,30,31)", "smiles": "CCCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)c(Cl)c2"}, {"compound_id": 3260405, "pref_name": "5-FLUORO-2,4-DINITROANILINE", "inchikey": "RAGRTYREMCPEIV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4FN3O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,8H2", "smiles": "O=[N+]([O-])C=1C=C(C(N)=CC1F)[N+](=O)[O-]"}, {"compound_id": 3222441, "pref_name": "PERFLUORO-5-(PENTAFLUOROETHYL)OXOLANE", "inchikey": "AJYRBQGTPUSTHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12O/c7-1(8)2(9,10)6(17,18)19-4(1,13)3(11,12)5(14,15)16", "smiles": "FC(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3246036, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 13 EO", "inchikey": "CIZVGGGENQREHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H80O15/c1-3-4-5-6-7-8-9-10-11-12-14-43-16-18-45-20-22-47-24-26-49-28-30-51-32-34-53-36-38-55-39-37-54-35-33-52-31-29-50-27-25-48-23-21-46-19-17-44-15-13-40(41)42-2/h3-39H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3457300, "pref_name": "2,6-DIMETHOXY-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)-BENZENESULFONAMIDE", "inchikey": "TVEGLBQHUXWZSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5O6S/c1-23-9-6-5-7-10(24-2)12(9)27(21,22)19-14-17-13-11(25-3)8-16-15(26-4)20(13)18-14/h5-8H,1-4H3,(H,18,19)", "smiles": "COc1cccc(OC)c1S(=O)(=O)Nc2nc3c(OC)cnc(OC)n3n2"}, {"compound_id": 3442795, "pref_name": "2(S)-N-[3'-MERCAPTO-2'(S)-METHYL-1'-OXOPROPYL]-4'-ALPHA(S)-(PHENYLMETHYL)PYROGLUTAMIC ACID", "inchikey": "YRIQBSKJYKRLEN-WXHSDQCUSA-N", "inchi": "InChI=1S/C16H19NO4S/c1-10(9-22)14(18)17-13(16(20)21)8-12(15(17)19)7-11-5-3-2-4-6-11/h2-6,10,12-13,22H,7-9H2,1H3,(H,20,21)/t10-,12+,13+/m1/s1", "smiles": "C[C@H](CS)C(=O)N1[C@@H](C[C@H](Cc2ccccc2)C1=O)C(=O)O"}, {"compound_id": 3214069, "pref_name": "4-[[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO]SULPHONYL]TOLUENE-3-SULPHONIC ACID", "inchikey": "JHWMOBMLOQRENP-UHFFFAOYSA-N", "inchi": "InChI=1/C21H16N2O7S2/c1-11-6-9-16(17(10-11)32(28,29)30)31(26,27)23-15-8-7-14(22)18-19(15)21(25)13-5-3-2-4-12(13)20(18)24/h2-10,23H,22H2,1H3,(H,28,29,30)", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(N)C13)NS(=O)(=O)C4=CC=C(C=C4S(=O)(=O)O)C"}, {"compound_id": 3256003, "pref_name": "N-ACETYL-D-CYSTEINE", "inchikey": "PWKSKIMOESPYIA-SCSAIBSYSA-N", "inchi": "InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)", "smiles": "CC(=O)N[C@H](CS)C(=O)O"}, {"compound_id": 3434656, "pref_name": "N'-TERT-BUTYL-N'-(4-METHOXYBENZOYL)-2,2,4-TRIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "MHBXYLGVWVGUOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O4/c1-15-18(12-13-20-19(15)14-24(5,6)30-20)21(27)25-26(23(2,3)4)22(28)16-8-10-17(29-7)11-9-16/h8-13H,14H2,1-7H3,(H,25,27)", "smiles": "COc1ccc(cc1)C(=O)N(NC(=O)c2ccc3OC(C)(C)Cc3c2C)C(C)(C)C"}, {"compound_id": 3226634, "pref_name": "BIS(2-CHLOROETHYL) VINYLPHOSPHONATE", "inchikey": "LHHMNJZNWUJFOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11Cl2O3P/c1-2-12(9,10-5-3-7)11-6-4-8/h2H,1,3-6H2", "smiles": "ClCCOP(=O)(OCCCl)C=C"}, {"compound_id": 3202933, "pref_name": "3-[[[2,4-BIS(TERT-PENTYL)PHENOXY]ACETYL]AMINO]-N-[4,5-DIHYDRO-4-[(METHOXYPHENYL)AZO]-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]BENZAMIDE", "inchikey": "NFEPASHQYDHYMK-UHFFFAOYSA-N", "inchi": "InChI=1/C41H43Cl3N6O5/c1-8-40(3,4)25-17-18-32(28(20-25)41(5,6)9-2)55-23-34(51)45-27-14-12-13-24(19-27)38(52)46-37-35(48-47-31-15-10-11-16-33(31)54-7)39(53)50(49-37)36-29(43)21-26(42)22-30(36)44/h10-22,35H,8-9,23H2,1-7H3,(H,45,51)(H,46,49,52)", "smiles": "O=C(NC1=NN(C(=O)C1N=NC=2C=CC=CC2OC)C=3C(Cl)=CC(Cl)=CC3Cl)C=4C=CC=C(C4)NC(=O)COC5=CC=C(C=C5C(C)(C)CC)C(C)(C)CC"}, {"compound_id": 3262338, "pref_name": "(3AR)-(+)-SCLAREOLIDE", "inchikey": "IMKJGXCIJJXALX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3", "smiles": "CC1(C)CCCC2(C)C1CCC3(C)OC(=O)CC23"}, {"compound_id": 3258421, "pref_name": "BENZO-1,3-DIOXOL-5-OL ACETATE", "inchikey": "QNJMUNKUQDDPCI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8O4/c1-6(10)13-7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3", "smiles": "O=C(OC1=CC=C2OCOC2=C1)C"}, {"compound_id": 2125511, "pref_name": "TREPROSTINIL DIOLAMINE", "inchikey": "RHWRWEUCEXUUAV-ZSESPEEFSA-N", "inchi": "InChI=1S/C23H34O5.C4H11NO2/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;6-3-1-5-2-4-7/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);5-7H,1-4H2/t16-,17-,18+,19-,21+;/m0./s1", "smiles": "CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.OCCNCCO"}, {"compound_id": 3250969, "pref_name": "ETHYLHEXYL SALICYLATE", "inchikey": "CLJDBQVBSMXSTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-3-5-6-9-12(4-2)18-15(17)13-10-7-8-11-14(13)16/h7-8,10-12,16H,3-6,9H2,1-2H3", "smiles": "O=C(OC(CC)CCCCC)c1ccccc1O"}, {"compound_id": 3236136, "pref_name": "PENTHIOPYRAD METABOLITE DM-PCA", "inchikey": "VHKMTORCXXPIFI-UHFFFAOYSA-N", "smiles": "C1=C(C(=NN1)C(F)(F)F)C(=O)O"}, {"compound_id": 3452064, "pref_name": "2-AMINO-4-(1H-INDOL-3-YL)-7-METHYL-5-OXO-4,5-DIHYDROPYRANO[4,3-B]PYRAN-3-CARBONITRILE", "inchikey": "VACWGCCXATVQAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O3/c1-9-6-14-16(18(22)23-9)15(11(7-19)17(20)24-14)12-8-21-13-5-3-2-4-10(12)13/h2-6,8,15,21H,20H2,1H3", "smiles": "CC1=CC2=C(C(C(=C(N)O2)C#N)c3c[nH]c4ccccc34)C(=O)O1"}, {"compound_id": 3460586, "pref_name": "1-(4-CHLORO-3-METHYLPHENYL)-3-(4-(4-METHYLPIPERAZINE-1-CARBONYL)PHENYL)UREA", "inchikey": "UKXNMDLQRITAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN4O2/c1-14-13-17(7-8-18(14)21)23-20(27)22-16-5-3-15(4-6-16)19(26)25-11-9-24(2)10-12-25/h3-8,13H,9-12H2,1-2H3,(H2,22,23,27)", "smiles": "CN1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C)c3)cc2"}, {"compound_id": 2321934, "pref_name": "ETHYL NITRITE [SPIRIT]", "inchikey": "QQZWEECEMNQSTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3", "smiles": "CCON=O"}, {"compound_id": 3203556, "pref_name": "BENZENEHEXANENITRILE, .GAMMA.-METHYL-", "inchikey": "MJQFJAHXUKARCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N/c1-12(6-5-11-14)9-10-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-10H2,1H3", "smiles": "CC(CCC#N)CCc1ccccc1"}, {"compound_id": 3437125, "pref_name": "3-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-P-TOLYLPROPANAMIDE", "inchikey": "NOXMMMSFYWSSEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N6O2S/c1-13-6-8-14(9-7-13)20-17(26)10-11-28-19-23-22-18(27-19)12-25-16-5-3-2-4-15(16)21-24-25/h2-9H,10-12H2,1H3,(H,20,26)", "smiles": "Cc1ccc(NC(=O)CCSc2oc(Cn3nnc4ccccc34)nn2)cc1"}, {"compound_id": 3206261, "pref_name": "ETHYL 2-METHYL-2-PHENYLPROPANOATE", "inchikey": "OFYSAFPKXXTYLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-4-14-11(13)12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3", "smiles": "CCOC(=O)C(C)(C)c1ccccc1"}, {"compound_id": 3448329, "pref_name": "PINOXADEN DIONE", "inchikey": "QHUWVQWAKAJLTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,16H,4-9H2,1-3H3", "smiles": "CCc1cc(C)cc(CC)c1C2C(=O)N3CCOCCN3C2=O"}, {"compound_id": 3445842, "pref_name": "1-(2-METHOXYPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)UREA", "inchikey": "TZLNZRRJXTUKFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O2S/c1-24-15-9-5-4-8-14(15)20-18(23)22-19-21-17-13-7-3-2-6-12(13)10-11-16(17)25-19/h2-11H,1H3,(H2,20,21,22,23)", "smiles": "COc1ccccc1NC(=O)Nc2nc3c(ccc4ccccc34)s2"}, {"compound_id": 3244427, "pref_name": "TITANIUM, [BIS(2-ETHYLHEXYL) PHOSPHATO-O''][MONO(2-ETHYLHEXYL)PHOSPHATO(2-)-O',O''](2-PROPANOLATO)-, (T-4)-", "inchikey": "NSQBLQQPXMHHPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35O4P.C8H19O4P.C3H8O.Ti/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-3-5-6-8(4-2)7-12-13(9,10)11;1-3(2)4;/h15-16H,5-14H2,1-4H3,(H,17,18);8H,3-7H2,1-2H3,(H2,9,10,11);3-4H,1-2H3;", "smiles": "CCCCC(CC)COP(=O)(O)O.CCCCC(CC)COP(=O)(O)OCC(CC)CCCC.CC(C)O.[Ti]"}, {"compound_id": 3440140, "pref_name": "N-(2-METHOXYPHENYL)-2-(3-(3-METHOXYPHENYL)PROPANOYL)HYDRAZINECARBOXAMIDE", "inchikey": "NEWCDTUKMBYHME-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O4/c1-24-14-7-5-6-13(12-14)10-11-17(22)20-21-18(23)19-15-8-3-4-9-16(15)25-2/h3-9,12H,10-11H2,1-2H3,(H,20,22)(H2,19,21,23)", "smiles": "COc1cccc(CCC(=O)NNC(=O)Nc2ccccc2OC)c1"}, {"compound_id": 2125844, "pref_name": "ARTEFENOMEL", "inchikey": "XLCNVWUKICLURR-NTNLSYPKSA-N", "inchi": "InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2/t20?,21?,23-,24?,25?,27+,28-", "smiles": "c1cc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1"}, {"compound_id": 2319649, "pref_name": "CANERTINIB", "inchikey": "OMZCMEYTWSXEPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)", "smiles": "C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1"}, {"compound_id": 3251623, "pref_name": "2,3-DIHYDROXYPROPYL OCTADECYLCARBAMATE", "inchikey": "MYNLMVLLTVSZCB-UHFFFAOYSA-N", "inchi": "InChI=1/C22H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-22(26)27-20-21(25)19-24/h21,24-25H,2-20H2,1H3,(H,23,26)", "smiles": "O=C(OCC(O)CO)NCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3445606, "pref_name": "N-[1-(2-THIOPHENYL)ETHYLIDINE]-4-FLUOROBENZOHYDRAZIDE", "inchikey": "BPEMPPXZLPRQGU-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H11FN2OS/c1-9(12-3-2-8-18-12)15-16-13(17)10-4-6-11(14)7-5-10/h2-8H,1H3,(H,16,17)/b15-9+", "smiles": "C\\C(=N/NC(=O)c1ccc(F)cc1)\\c2cccs2"}, {"compound_id": 3431652, "pref_name": "3-((METHYL(10-(9-OXO-9H-XANTHEN-3-YLOXY)DECYL)AMINO)METHYL)PHENYL METHYLCARBAMATE", "inchikey": "SKHRLUFWHGAOII-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H40N2O5/c1-34-33(37)39-27-15-13-14-25(22-27)24-35(2)20-11-7-5-3-4-6-8-12-21-38-26-18-19-29-31(23-26)40-30-17-10-9-16-28(30)32(29)36/h9-10,13-19,22-23H,3-8,11-12,20-21,24H2,1-2H3,(H,34,37)", "smiles": "CNC(=O)Oc1cccc(CN(C)CCCCCCCCCCOc2ccc3C(=O)c4ccccc4Oc3c2)c1"}, {"compound_id": 3253778, "pref_name": "(R)-CHLOROQUINE, N-DESETHYL", "inchikey": "MCYUUUTUAAGOOT-GFCCVEGCSA-N", "inchi": "InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)/t12-/m1/s1", "smiles": "CCNCCC[C@@H](C)Nc1ccnc2cc(ccc12)Cl"}, {"compound_id": 3435799, "pref_name": "5-(2-(PHENYLTHIO)PHENYL)-1,3,4-OXADIAZOL-2-AMINE", "inchikey": "GATLUWDYDFTGKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3OS/c15-14-17-16-13(18-14)11-8-4-5-9-12(11)19-10-6-2-1-3-7-10/h1-9H,(H2,15,17)", "smiles": "Nc1oc(nn1)c2ccccc2Sc3ccccc3"}, {"compound_id": 3448821, "pref_name": "2-(1H-BENZIMIDAZOL-2-YL)-5-METHYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "HCIKFRLMXKYDIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N4OS/c1-16-10-14-13-9(15-10)8-11-6-4-2-3-5-7(6)12-8/h2-5H,1H3,(H,11,12)", "smiles": "CSc1oc(nn1)c2nc3ccccc3[nH]2"}, {"compound_id": 3245085, "pref_name": "1,2-DICHLORO-3-(TRICHLOROMETHYL)BENZENE", "inchikey": "GKGPLSQWIBJJPC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3Cl5/c8-5-3-1-2-4(6(5)9)7(10,11)12/h1-3H", "smiles": "ClC1=CC=CC(=C1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3195242, "pref_name": "TIBROFAN", "inchikey": "ZLWLKVQCHZSSEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6Br3NOS/c12-6-1-3-7(4-2-6)15-11(16)9-5-8(13)10(14)17-9/h1-5H,(H,15,16)", "smiles": "Brc1sc(cc1Br)C(=O)Nc2ccc(Br)cc2"}, {"compound_id": 3246958, "pref_name": "CERIUM OXIDE", "inchikey": "DRVWBEJJZZTIGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/2Ce.3O/q2*+3;3*-2", "smiles": "[O--].[O--].[O--].[Ce+3].[Ce+3]"}, {"compound_id": 2128890, "pref_name": "ALOGLIPTIN", "inchikey": "ZSBOMTDTBDDKMP-OAHLLOKOSA-N", "inchi": "InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1", "smiles": "Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O"}, {"compound_id": 3215258, "pref_name": "4-FLUORO-4'-NITRO-1,1'-BIPHENYL", "inchikey": "GMPGAPATPBXNSX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8FNO2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H", "smiles": "O=[N+]([O-])C1=CC=C(C=C1)C=2C=CC(F)=CC2"}, {"compound_id": 3453416, "pref_name": "3-(4-CHLOROPHENYL)-N-ISOPROPYLACRYLAMIDE", "inchikey": "SKXBAIGWUUQJRP-VMPITWQZSA-N", "inchi": "InChI=1S/C12H14ClNO/c1-9(2)14-12(15)8-5-10-3-6-11(13)7-4-10/h3-9H,1-2H3,(H,14,15)/b8-5+", "smiles": "CC(C)NC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3429727, "pref_name": "5-CHLORO-2-((4-CHLOROPHENOXY)METHYL)BENZO[D]OXAZOLE", "inchikey": "OIOYCMYWHIMYNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2NO2/c15-9-1-4-11(5-2-9)18-8-14-17-12-7-10(16)3-6-13(12)19-14/h1-7H,8H2", "smiles": "Clc1ccc(OCc2oc3ccc(Cl)cc3n2)cc1"}, {"compound_id": 3232600, "pref_name": "(ISOPROPYLIDENE)BIS[(2-BROMO-P-PHENYLENE)OXYETHYLENE] BIS(A-ETHYLAZIRIDINE-1-ACETATE)", "inchikey": "GGAQHQKMQBMBSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40Br2N2O6/c1-5-25(34-11-12-34)29(36)40-17-15-38-27-9-7-21(19-23(27)32)31(3,4)22-8-10-28(24(33)20-22)39-16-18-41-30(37)26(6-2)35-13-14-35/h7-10,19-20,25-26H,5-6,11-18H2,1-4H3", "smiles": "CCC(N1CC1)C(=O)OCCOc2ccc(cc2Br)C(C)(C)c3ccc(OCCOC(=O)C(CC)N4CC4)c(Br)c3"}, {"compound_id": 2124826, "pref_name": "OMACETAXINE MEPESUCCINATE", "inchikey": "HYFHYPWGAURHIV-JFIAXGOJSA-N", "inchi": "InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1", "smiles": "COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4"}, {"compound_id": 3196759, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 4 EO", "inchikey": "IXIQUYWLVKIZHH-OUKQBFOZSA-N", "inchi": "InChI=1S/C26H53NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23-30-25-26-31-24-22-29-20-18-27/h12-13H,2-11,14-27H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCN"}, {"compound_id": 3215745, "pref_name": "4-(PROPYLAMINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "KZMRRQMCXODLGO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19N3O/c1-2-5-12-9(8(10)13)3-6-11-7-4-9/h11-12H,2-7H2,1H3,(H2,10,13)", "smiles": "O=C(N)C1(NCCC)CCNCC1"}, {"compound_id": 3223113, "pref_name": "DISODIUM 5,5'-[(1-METHYLETHYLIDENE)BIS(4,1-PHENYLENEOXYSULPHONYL-2,1-PHENYLENEAZO)]BIS[6-AMINONAPHTHALENE-1-SULPHONATE]", "inchikey": "YSXLJTGZMRNQSG-UHFFFAOYSA-L", "inchi": "InChI=1/C47H38N6O12S4.2Na/c1-47(2,29-17-21-31(22-18-29)64-68(60,61)43-13-5-3-11-39(43)50-52-45-35-9-7-15-41(66(54,55)56)33(35)25-27-37(45)48)30-19-23-32(24-20-30)65-69(62,63)44-14-6-4-12-40(44)51-53-46-36-10-8-16-42(67(57,58)59)34(36)26-28-38(46)49;;/h3-28H,48-49H2,1-2H3,(H,54,55,56)(H,57,58,59);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=CC2=C(N=NC=3C=CC=CC3S(=O)(=O)OC4=CC=C(C=C4)C(C5=CC=C(OS(=O)(=O)C=6C=CC=CC6N=NC=7C(N)=CC=C8C7C=CC=C8S(=O)(=O)[O-])C=C5)(C)C)C(N)=CC=C21"}, {"compound_id": 3248958, "pref_name": "4,6-DIMETHYLCYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "CHVQGLOTUNUPHU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h3,6,8-9H,4-5H2,1-2H3", "smiles": "O=CC1CC=C(C)CC1C"}, {"compound_id": 3455584, "pref_name": "2-CHLORO-N-(1-(3-(4-CHLOROPHENOXY)PHENYL)-2-METHYLPROP-1-ENYL)-N-(2-METHOXYETHYL)ACETAMIDE", "inchikey": "NGIZGSWZLMHMOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23Cl2NO3/c1-15(2)21(24(11-12-26-3)20(25)14-22)16-5-4-6-19(13-16)27-18-9-7-17(23)8-10-18/h4-10,13H,11-12,14H2,1-3H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1cccc(Oc2ccc(Cl)cc2)c1"}, {"compound_id": 2132629, "pref_name": "TENOFOVIR", "inchikey": "PINIEAOMWQJGBW-FYZOBXCZSA-N", "inchi": "InChI=1S/C9H14N5O4P.H2O/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1H2/t6-;/m1./s1", "smiles": "C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.O"}, {"compound_id": 3235259, "pref_name": "LOE 908", "inchikey": "PYWYBTRACMRUQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H48N2O9/c1-45-31-16-14-27(37(49-5)39(31)51-7)19-22-43(23-20-28-15-17-32(46-2)40(52-8)38(28)50-6)41(44)35(26-12-10-9-11-13-26)36-30-25-34(48-4)33(47-3)24-29(30)18-21-42-36/h9-17,24-25,35H,18-23H2,1-8H3", "smiles": "COc1cc2CCN=C(C(C(=O)N(CCc3ccc(OC)c(OC)c3OC)CCc4ccc(OC)c(OC)c4OC)c5ccccc5)c2cc1OC"}, {"compound_id": 3230976, "pref_name": "BENZAMIDE, N-BUTYL-", "inchikey": "BAULSHLTGVOYKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO/c1-2-3-9-12-11(13)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,12,13)", "smiles": "CCCCNC(=O)c1ccccc1"}, {"compound_id": 3443339, "pref_name": "1-[6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(3-CHLOROPHENYL)THIOUREA", "inchikey": "MMSBHBFEZVGNNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN4O4S/c23-12-3-1-4-13(9-12)25-22(32)26-21(31)16-11-27(7-8-28)19-14-5-2-6-24-18(14)17(29)10-15(19)20(16)30/h1-6,9-11,28-29H,7-8H2,(H2,25,26,31,32)", "smiles": "OCCN1C=C(C(=O)NC(=S)Nc2cccc(Cl)c2)C(=O)c3cc(O)c4ncccc4c13"}, {"compound_id": 3432221, "pref_name": "SID24820739 ", "inchikey": "MIPOWFJJQUUMTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N4O4/c18-16(19)9-3-1-2-8(6-9)13-14-11-5-4-10(17(20)21)7-12(11)15-13/h1-7H,(H,14,15)", "smiles": "[O-][N+](=O)c1cccc(c1)c2nc3cc(ccc3[nH]2)[N+](=O)[O-]"}, {"compound_id": 3258383, "pref_name": "2,3,5,6-TETRAFLUOROBENZENE-1,4-DIAMINE", "inchikey": "FVFYRXJKYAVFSB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4F4N2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H2", "smiles": "FC=1C(F)=C(N)C(F)=C(F)C1N"}, {"compound_id": 3230677, "pref_name": "N-METHYL-1-DEOXYNOJIRIMYCIN", "inchikey": "AAKDPDFZMNYDLR-XZBKPIIZSA-N", "inchi": "InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1", "smiles": "CN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O"}, {"compound_id": 3255566, "pref_name": "N-NONYL BROMIDE", "inchikey": "AYMUQTNXKPEMLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19Br/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3", "smiles": "CCCCCCCCCBr"}, {"compound_id": 3237601, "pref_name": "DICHLORO(1,4-DIAZABICYCLO[2.2.2]OCTANE-N1)COBALT", "inchikey": "OTUGXUVAKMWANB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9Cl2N2.Co/c7-6(8)5-9-1-3-10(6)4-2-9;/h5H,1-4H2;", "smiles": "ClC1(Cl)[CH-]([Co])N2CCN1CC2"}, {"compound_id": 3214100, "pref_name": "MELADRAZINE", "inchikey": "IRQOBYXMACIFKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23N7/c1-5-17(6-2)10-13-9(16-12)14-11(15-10)18(7-3)8-4/h5-8,12H2,1-4H3,(H,13,14,15,16)", "smiles": "O[C@H]([C@@H](O)C(=O)O)C(=O)O.CCN(CC)c1nc(nc(NN)n1)N(CC)CC"}, {"compound_id": 3259567, "pref_name": "2-ETHYL-2-METHYLSUCCINIC ACID", "inchikey": "FDYJJKHDNNVUDR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O4/c1-3-7(2,6(10)11)4-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)", "smiles": "O=C(O)CC(C(=O)O)(C)CC"}, {"compound_id": 3246358, "pref_name": "N-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]-L-TRYPTOPHAN", "inchikey": "MGHMWKZOLAAOTD-DEOSSOPVSA-N", "inchi": "InChI=1/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)", "smiles": "O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CNC=5C=CC=CC54"}, {"compound_id": 3227690, "pref_name": "HYDROGEN BIS[3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-HYDROXY-N-ISOPROPYLBENZENESULPHONAMIDATO(2-)]COBALTATE(1-) , COMPOUND WITH ISOPROPYLAMINE (1:1)", "inchikey": "UYYODJYFOZNVRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O4S/c1-12(2)23-29(27,28)15-9-10-17(25)16(11-15)20-21-18-13(3)22-24(19(18)26)14-7-5-4-6-8-14/h4-12,23,25-26H,1-3H3", "smiles": "[Co+3].[H+].CC(C)N.CC(C)N[S](=O)(=O)c1ccc([O-])c(c1)N=Nc2c(C)nn(c3ccccc3)c2[O-].CC(C)N[S](=O)(=O)c4ccc([O-])c(c4)N=Nc5c(C)nn(c6ccccc6)c5[O-]"}, {"compound_id": 3247867, "pref_name": "1-PROPENE, 3,3,3-TRIFLUORO-2-METHYL-", "inchikey": "VJOAJCOCCYFXPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5F3/c1-3(2)4(5,6)7/h1H2,2H3", "smiles": "CC(=C)C(F)(F)F"}, {"compound_id": 3454898, "pref_name": "N2-BUTYL-N3-(2,5-DIMETHYLPHENYL)-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "HDOXPFGMSJXHFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4O2/c1-6-7-10-21-19(25)17-18(23-15(5)14(4)22-17)20(26)24-16-11-12(2)8-9-13(16)3/h8-9,11H,6-7,10H2,1-5H3,(H,21,25)(H,24,26)", "smiles": "CCCCNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3261236, "pref_name": "1-(PERFLUOROHEXYL)-2-IODOPROPANE", "inchikey": "REPFTMOJFHVIBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6F13I/c1-3(23)2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3H,2H2,1H3", "smiles": "CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2323717, "pref_name": "ZIDEBACTAM", "inchikey": "YCZPXRQPDCXTIO-BBBLOLIVSA-N", "inchi": "InChI=1S/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/t8-,9-,10+/m1/s1", "smiles": "O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1"}, {"compound_id": 3257812, "pref_name": "(R)-(Z)-[4-OXIDO-9-OXO-7-(PALMITOYLMETHYL)-3,5,8-TRIOXA-4-PHOSPHAHEXACOS-17-ENYL)TRIMETHYLAMMONIUM 4-OXIDE", "inchikey": "WTJKGGKOPKCXLL-VYOBOKEXSA-O", "inchi": "InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/b21-20-/t40-/m1/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3460470, "pref_name": "6-(1-METHYL-1H-TETRAZOL-5-YLTHIO)-9H-PURINE", "inchikey": "KVQLKZQDOWBYQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N8S/c1-15-7(12-13-14-15)16-6-4-5(9-2-8-4)10-3-11-6/h2-3H,1H3,(H,8,9,10,11)", "smiles": "Cn1nnnc1Sc2ncnc3[nH]cnc23"}, {"compound_id": 3458885, "pref_name": "2,2-BIS-(4-AMINO-3-NITRO-PHENYL)-INDAN-1,3-DIONE", "inchikey": "UGDGFKDURRLGAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N4O6/c22-15-7-5-11(9-17(15)24(28)29)21(12-6-8-16(23)18(10-12)25(30)31)19(26)13-3-1-2-4-14(13)20(21)27/h1-10H,22-23H2", "smiles": "Nc1ccc(cc1[N+](=O)[O-])C2(C(=O)c3ccccc3C2=O)c4ccc(N)c(c4)[N+](=O)[O-]"}, {"compound_id": 3258766, "pref_name": "2-PROPENOIC ACID, 2-[METHYL[(TRIDECAFLUOROHEXYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "HLKZFXXWGVPYAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F13NO4S/c1-3-6(27)30-5-4-26(2)31(28,29)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3H,1,4-5H2,2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C=C"}, {"compound_id": 3239289, "pref_name": "2,6-OCTADIENE-1-THIOL, 3,7-DIMETHYL-", "inchikey": "FACAUSJJVBMWLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+", "smiles": "CC(=CCC/C(=C/CS)/C)C"}, {"compound_id": 3259637, "pref_name": "[1,1'-BIPHENYL]-2,2'-DISULFONIC ACID, 4,4'-DIAMINO-5,5'-DIMETHYL-", "inchikey": "PHICKPBIPXXFIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O6S2/c1-7-3-9(13(5-11(7)15)23(17,18)19)10-4-8(2)12(16)6-14(10)24(20,21)22/h3-6H,15-16H2,1-2H3,(H,17,18,19)(H,20,21,22)", "smiles": "Cc1c(N)cc(c(c1)c1cc(C)c(N)cc1S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3239412, "pref_name": "BENZENAMINE, 3-BROMO-4-METHYL- (9CI)", "inchikey": "GRXMMIBZRMKADT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3", "smiles": "Cc1ccc(N)cc1Br"}, {"compound_id": 3209939, "pref_name": "BIS(2,3-EPOXYPROPYL) DIBROMOCYCLOHEXANE-1,2-DICARBOXYLATE", "inchikey": "HHOZHVMHLISZTA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18Br2O6/c15-13(11(17)21-7-9-5-19-9)3-1-2-4-14(13,16)12(18)22-8-10-6-20-10/h9-10H,1-8H2", "smiles": "O=C(OCC1OC1)C2(Br)CCCCC2(Br)C(=O)OCC3OC3"}, {"compound_id": 2129009, "pref_name": "ERGOTAMINE", "inchikey": "XCGSFFUVFURLIX-VFGNJEKYSA-N", "inchi": "InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1", "smiles": "CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21"}, {"compound_id": 3250912, "pref_name": "3-METHOXYESTRA-1,3,5(10)-TRIEN-17-ONE", "inchikey": "BCWWDWHFBMPLFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3", "smiles": "COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1"}, {"compound_id": 3455502, "pref_name": "4-CHLOROPYRIDIN-3-YL(NAPHTHALEN-1-YL)METHYL N,N-DIMETHYLCARBAMATE", "inchikey": "SHCIZQLKRQVJSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O2/c1-22(2)19(23)24-18(16-12-21-11-10-17(16)20)15-9-5-7-13-6-3-4-8-14(13)15/h3-12,18H,1-2H3", "smiles": "CN(C)C(=O)OC(c1cccc2ccccc12)c3cnccc3Cl"}, {"compound_id": 3432671, "pref_name": "S-5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-CHLOROBENZO[D]THIAZOL-2-YL O-ETHYL CARBONOTHIOATE", "inchikey": "KKBLLOYWQIAELP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3O4S2/c1-5-23-15(22)26-13-18-9-7-10(8(17)6-11(9)25-13)20-14(21)24-12(19-20)16(2,3)4/h6-7H,5H2,1-4H3", "smiles": "CCOC(=O)Sc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Cl)cc2s1"}, {"compound_id": 3205218, "pref_name": "PENTYL 2-CYANOACRYLATE", "inchikey": "SXRFXXNXVPFXDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-3-4-5-6-12-9(11)8(2)7-10/h2-6H2,1H3", "smiles": "CCCCCOC(=O)C(=C)C#N"}, {"compound_id": 3240748, "pref_name": "SPIROLIDE C", "inchikey": "BDNZANPABAQRBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H63NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19-20,28-30,32,34-37,45,47H,1,9-18,21-24H2,2-8H3", "smiles": "CC1CC23CCC(=C(C2/C=C(/C(CC4C(CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC3=NCC1C)(C)O)C)O)C)C)C7C=C(C(=O)O7)C"}, {"compound_id": 3261825, "pref_name": "2,2',3,3'-TETRABROMOBIPHENYL", "inchikey": "IYBWSZOVXDTAGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6H", "smiles": "BrC1=CC=CC(=C1Br)C1=CC=CC(Br)=C1Br"}, {"compound_id": 3234913, "pref_name": "2-(TRICHLOROMETHYL)QUINAZOLIN-4(1H)-ONE", "inchikey": "BFLBZZSGIIUGIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Cl3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)", "smiles": "ClC(Cl)(Cl)c1nc(=O)c2ccccc2[nH]1"}, {"compound_id": 3214784, "pref_name": "4-(4-(ISOPROPYL)CYCLOHEXYL)-4-METHYLPENTAN-2-ONE", "inchikey": "RLPJJOKZQQYRCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O/c1-11(2)13-6-8-14(9-7-13)15(4,5)10-12(3)16/h11,13-14H,6-10H2,1-5H3/t13-,14+", "smiles": "CC(C)C1CCC(CC1)C(C)(C)CC(=O)C"}, {"compound_id": 3454238, "pref_name": "BENZOIC ACID N'-BENZOYL-N-BUTYL-N'-TERT-BUTYL-HYDRAZIDE", "inchikey": "UAEUUVDILAMTKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-5-6-17-23(20(25)18-13-9-7-10-14-18)24(22(2,3)4)21(26)19-15-11-8-12-16-19/h7-16H,5-6,17H2,1-4H3", "smiles": "CCCCN(N(C(=O)c1ccccc1)C(C)(C)C)C(=O)c2ccccc2"}, {"compound_id": 3459395, "pref_name": "METHYL 11-(3-AMINOPROPYLAMINO)-9-BROMO-5-METHYL-5HINDOLO[2,3-B]QUINOLINE-2-CARBOXYLATE", "inchikey": "GCJYVCVMFKJPAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23BrN4O2/c1-26-17-7-4-12(21(27)28-2)10-15(17)19(24-9-3-8-23)18-14-11-13(22)5-6-16(14)25-20(18)26/h4-7,10-11,14,16,24H,3,8-9,23H2,1-2H3", "smiles": "COC(=O)c1ccc2N(C)C3=NC4C=CC(=CC4C3=C(NCCCN)c2c1)Br"}, {"compound_id": 3256997, "pref_name": "QUINELORANE", "inchikey": "TUFADSGTJUOBEH-ZWNOBZJWSA-N", "inchi": "InChI=1S/C14H22N4/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12/h9-10,13H,2-8H2,1H3,(H2,15,16,17)/t10-,13-/m1/s1", "smiles": "CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@@H]12"}, {"compound_id": 3209001, "pref_name": "17\u00df-HYDROXYANDROST-4-EN-3-ONE HEXANOATE", "inchikey": "WIGTZVOQGIFMAV-BKWLFHPQSA-N", "inchi": "InChI=1/C25H38O3/c1-4-5-6-7-23(27)28-22-11-10-20-19-9-8-17-16-18(26)12-14-24(17,2)21(19)13-15-25(20,22)3/h16,19-22H,4-15H2,1-3H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)CCCCC"}, {"compound_id": 3241026, "pref_name": "ETHYL 2-AMINO-4,5-DIMETHYL3-THENOATE", "inchikey": "JYSDXODDWAQWJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10/h4,10H2,1-3H3", "smiles": "CCOC(=O)c1c(N)sc(C)c1C"}, {"compound_id": 3460000, "pref_name": "(2Z,4Z)-9-CHLORO-N-(4-FLUOROPHENYL)-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "XLLPVBIKSZUEGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClFN4S/c1-10-15(19)7-2-11-8-12-9-21-24-18(25-17(12)23-16(10)11)22-14-5-3-13(20)4-6-14/h2-9H,1H3,(H,22,24)", "smiles": "Cc1c(Cl)ccc2cc3C=NN=C(Nc4ccc(F)cc4)Sc3nc12"}, {"compound_id": 3224898, "pref_name": "DECAN-5-ONE", "inchikey": "JDPQWHLMBJZURR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-3-5-7-9-10(11)8-6-4-2/h3-9H2,1-2H3", "smiles": "CCCCCC(=O)CCCC"}, {"compound_id": 3434361, "pref_name": "5-(4-BROMO-2-CHLOROPHENYL)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "PZXRDPAUZYURRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17BrCl2N6O3/c26-16-4-5-17(18(27)10-16)23-25(13-29,14-30)21(19-2-1-9-37-19)22(34(35)36)24-32(7-8-33(23)24)12-15-3-6-20(28)31-11-15/h1-6,9-11,21,23H,7-8,12H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4ccc(Br)cc4Cl)C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3245811, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXANONATRIACONTAN-1-OL", "inchikey": "TXZCOTWFAODTIK-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3459723, "pref_name": "6-AMINO-4-(FURAN-2-YL)-1-PHENYL-3-(TRIFLUOROMETHYL)-1,4-DIHYDROPYRANO[2,3-C]PYRAZOLE-5-CAROBONITRILE", "inchikey": "ANUPCKARLVDAKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11F3N4O2/c19-18(20,21)15-14-13(12-7-4-8-26-12)11(9-22)16(23)27-17(14)25(24-15)10-5-2-1-3-6-10/h1-8,13H,23H2", "smiles": "NC1=C(C#N)C(c2occc2)c3c(O1)n(nc3C(F)(F)F)c4ccccc4"}, {"compound_id": 3456793, "pref_name": "5-(2,5-DIFLUORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "NGRAHMYDISYWKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10F2NO2PS/c1-13-15(16)12-5-9(14-15)7-4-6(10)2-3-8(7)11/h2-4,9H,5H2,1H3,(H,12,16)", "smiles": "COP1(=S)NCC(O1)c2cc(F)ccc2F"}, {"compound_id": 3235917, "pref_name": "2,6-DIMETHYLPIPERAZINE", "inchikey": "IFNWESYYDINUHV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14N2/c1-5-3-7-4-6(2)8-5/h5-8H,3-4H2,1-2H3", "smiles": "N1CC(NC(C)C1)C"}, {"compound_id": 3445017, "pref_name": "3-(PYRIDIN-3-YL)PROPYL 2-(4-ISOBUTYLPHENYL)PROPANOATE", "inchikey": "WMMFROBWCNGSLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO2/c1-16(2)14-18-8-10-20(11-9-18)17(3)21(23)24-13-5-7-19-6-4-12-22-15-19/h4,6,8-12,15-17H,5,7,13-14H2,1-3H3", "smiles": "CC(C)Cc1ccc(cc1)C(C)C(=O)OCCCc2cccnc2"}, {"compound_id": 3458682, "pref_name": "4,5,6,7-TETRABROMO-2-(6-IODO-4-OXO-2-(THIOPHEN-2-YL)QUINAZOLIN-3(4H)-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "JOUJZLJUQNZICR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H6Br4IN3O3S/c21-13-11-12(14(22)16(24)15(13)23)20(31)28(19(11)30)27-17(10-2-1-5-32-10)26-9-4-3-7(25)6-8(9)18(27)29/h1-6H", "smiles": "Brc1c(Br)c(Br)c2C(=O)N(N3C(=O)c4cc(I)ccc4N=C3c5cccs5)C(=O)c2c1Br"}, {"compound_id": 3259234, "pref_name": "4-(6-METHYL(2,6':2',6''-TERBENZOTHIAZOL)-2''-YL)ANILINE", "inchikey": "GEPCUGWTRJLRBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18N4S3/c1-15-2-9-20-23(12-15)33-27(31-20)17-6-11-22-25(14-17)35-28(32-22)18-5-10-21-24(13-18)34-26(30-21)16-3-7-19(29)8-4-16/h2-14H,29H2,1H3", "smiles": "Cc1cc2c(cc1)nc(s2)c1cc2c(cc1)nc(s2)c1cc2c(cc1)nc(s2)c1ccc(N)cc1"}, {"compound_id": 3455867, "pref_name": "(E)-2-(2-((6-CHLORO-3,5-BIS(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "ORSRYZUYAMQCDE-XODNFHPESA-N", "inchi": "InChI=1S/C18H14ClF6N3O3/c1-26-15(29)13(28-30-2)10-6-4-3-5-9(10)8-31-16-12(18(23,24)25)7-11(14(19)27-16)17(20,21)22/h3-7H,8H2,1-2H3,(H,26,29)/b28-13+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2nc(Cl)c(cc2C(F)(F)F)C(F)(F)F"}, {"compound_id": 3453041, "pref_name": "2-(4-HYDROXYPHENYL)1-METHYL-3-PHENYL-3,4-DIHYDRO-1HBENZO[E][1,2,4]TRIAZEPIN-5(2H)-ONE", "inchikey": "PUGVXQYWAJKSPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O2/c1-23-19-10-6-5-9-18(19)20(26)22-24(16-7-3-2-4-8-16)21(23)15-11-13-17(25)14-12-15/h2-14,21,25H,1H3,(H,22,26)", "smiles": "CN1C(N(NC(=O)c2ccccc12)c3ccccc3)c4ccc(O)cc4"}, {"compound_id": 2322363, "pref_name": "PICLIDENOSON", "inchikey": "JTZRECOPNKCRTE-MOROJQBDSA-N", "inchi": "InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1", "smiles": "CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)ncnc32)[C@H](O)[C@@H]1O"}, {"compound_id": 3244736, "pref_name": "METHYL 2,3-DIHYDRO-2-(3-HYDROXY-2-QUINOLYL)-1,3-DIOXO-1H-INDENE-5-CARBOXYLATE", "inchikey": "SBUMJOJXIRIWBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H13NO5/c1-26-20(25)11-6-7-12-13(8-11)19(24)16(18(12)23)17-15(22)9-10-4-2-3-5-14(10)21-17/h2-9,16,22H,1H3", "smiles": "O=C(OC)C1=CC=C2C(=O)C(C(=O)C2=C1)C3=NC=4C=CC=CC4C=C3O"}, {"compound_id": 3433153, "pref_name": "2-ETHOXYETHYL 3-((3-(2-CHLOROPHENYL)ISOXAZOL-5-YL)METHYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "CSCUWDSXBLSPTK-JZJYNLBNSA-N", "inchi": "InChI=1S/C21H24ClN3O4/c1-4-27-9-10-28-21(26)17(12-23)20(14(2)3)24-13-15-11-19(25-29-15)16-7-5-6-8-18(16)22/h5-8,11,14,24H,4,9-10,13H2,1-3H3/b20-17-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(c1)c2ccccc2Cl)\\C(C)C)\\C#N"}, {"compound_id": 3218277, "pref_name": "1-CHLORO-4-ETHYLBENZENE", "inchikey": "GPOFSFLJOIAMSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Cl/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3", "smiles": "CCc1ccc(Cl)cc1"}, {"compound_id": 3428280, "pref_name": "ETHYL 3-(1-HYDROXYNAPHTHALEN-2-YL)PROPANOATE ", "inchikey": "AQZBITOADVVNBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O3/c1-2-18-14(16)10-9-12-8-7-11-5-3-4-6-13(11)15(12)17/h3-8,17H,2,9-10H2,1H3", "smiles": "CCOC(=O)CCc1ccc2ccccc2c1O"}, {"compound_id": 3209845, "pref_name": "5-(2-ETHOXY-5-NITROPHENYL)-1-METHYL-3-PROPYL-1,4-DIHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE", "inchikey": "JMINGHHRIRWKPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O4/c1-4-6-12-14-15(21(3)20-12)17(23)19-16(18-14)11-9-10(22(24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,18,19,23)", "smiles": "CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)N(=O)=O)C"}, {"compound_id": 3206369, "pref_name": "1-D-ALANYL-L-PROLINE", "inchikey": "WPWUFUBLGADILS-RITPCOANSA-N", "inchi": "InChI=1/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)", "smiles": "C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O"}, {"compound_id": 3459339, "pref_name": "6-((1-(4-CHLORO-3-FLUOROPHENYL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-6H-INDOLO[2,3-B]QUINOXALINE", "inchikey": "MRKLYJKFBKDRFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14ClFN6/c24-17-10-9-15(11-18(17)25)31-13-14(28-29-31)12-30-21-8-4-1-5-16(21)22-23(30)27-20-7-3-2-6-19(20)26-22/h1-11,13H,12H2", "smiles": "Fc1cc(ccc1Cl)n2cc(Cn3c4ccccc4c5nc6ccccc6nc35)nn2"}, {"compound_id": 3221114, "pref_name": "PENTANE, 1-BROMO-5-CHLORO-", "inchikey": "PHHNNDKXQVKJEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10BrCl/c6-4-2-1-3-5-7/h1-5H2", "smiles": "ClCCCCCBr"}, {"compound_id": 3203042, "pref_name": "METHANEDIAMINE, N,N'-BIS[2-[[[(2-AMINOPHENYL)THIO]METHYL]THIO]PHENYL]-", "inchikey": "OWXIREOFSQQJKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4S4/c28-20-9-1-5-13-24(20)32-18-34-26-15-7-3-11-22(26)30-17-31-23-12-4-8-16-27(23)35-19-33-25-14-6-2-10-21(25)29/h1-16,30-31H,17-19,28-29H2", "smiles": "Nc1ccccc1SCSc1c(NCNc2c(SCSc3c(N)cccc3)cccc2)cccc1"}, {"compound_id": 3225436, "pref_name": "1,4-PIPERAZINEDIPROPANESULFONIC ACID", "inchikey": "PDLPTSJWDUCMKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N2O6S2/c13-19(14,15)9-1-3-11-5-7-12(8-6-11)4-2-10-20(16,17)18/h1-10H2,(H,13,14,15)(H,16,17,18)", "smiles": "OS(=O)(=O)CCCN1CCN(CCCS(=O)(=O)O)CC1"}, {"compound_id": 3255376, "pref_name": "PHENOL, 2,6-DICHLORO-4-NITRO-", "inchikey": "PXSGFTWBZNPNIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H", "smiles": "Oc1c(Cl)cc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3195859, "pref_name": "S-NITROSOGLUTATHIONE", "inchikey": "HYHSBSXUHZOYLX-WDSKDSINSA-N", "inchi": "InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(O)=O)C(O)=O"}, {"compound_id": 3442955, "pref_name": "ETHYL 3-((3AR,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(7-(1-((3AS,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-ETHOXY-3-OXOPROPYLAMINO)HEPTYLAMINO)PROPANOATE", "inchikey": "IRXRPBGVAXADAU-ILYPJASZSA-N", "inchi": "InChI=1S/C45H66N2O12/c1-7-50-34(48)26-32(36-38(52-28-30-20-14-12-15-21-30)40-42(54-36)58-44(3,4)56-40)46-24-18-10-9-11-19-25-47-33(27-35(49)51-8-2)37-39(53-29-31-22-16-13-17-23-31)41-43(55-37)59-45(5,6)57-41/h12-17,20-23,32-33,36-43,46-47H,7-11,18-19,24-29H2,1-6H3/t32?,33?,36?,37?,38-,39+,40+,41-,42+,43-", "smiles": "CCOC(=O)CC(NCCCCCCCNC(CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc3ccccc3)C4O[C@H]5OC(C)(C)O[C@H]5[C@@H]4OCc6ccccc6"}, {"compound_id": 3254109, "pref_name": "DIMETHYLTUBOCURARINE", "inchikey": "GVOAZVYCWIRHSQ-IOWSJCHKSA-N", "inchi": "InChI=1S/C39H45N2O6/c1-40-16-14-26-21-34(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-39-37-27(22-36(44-6)38(39)45-7)15-17-41(2,3)31(37)19-25-10-13-32(47-35)33(20-25)42-4/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30-,31+/m0/s1", "smiles": "COc1cc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc1cc2)cc67)cc5"}, {"compound_id": 3232099, "pref_name": "ETHANEDIAMIDE", "inchikey": "YIKSCQDJHCMVMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)", "smiles": "NC(=O)C(=O)N"}, {"compound_id": 3225145, "pref_name": "2-OCTANOL, 2-METHYL-", "inchikey": "KBCNUEXDHWDIFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-4-5-6-7-8-9(2,3)10/h10H,4-8H2,1-3H3", "smiles": "CCCCCCC(C)(C)O"}, {"compound_id": 2126222, "pref_name": "CFI-400945", "inchikey": "AQCDFVLWUWJREO-WQVJSASDSA-N", "inchi": "InChI=1S/C33H34N4O3.C4H4O4/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38;5-3(6)1-2-4(7)8/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36);1-2H,(H,5,6)(H,7,8)/b12-8+;2-1+/t20-,21+,28-,33-;/m0./s1", "smiles": "COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3222691, "pref_name": "7-CHLORO-4-AMINOQUINOLINE", "inchikey": "NDRZSRWMMUGOBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)", "smiles": "Nc1ccnc2cc(Cl)ccc12"}, {"compound_id": 3225672, "pref_name": "SODIUM BIS[2-CHLORO-5-HYDROXY-4-[(2-HYDROXY-1-NAPHTHYL)AZO]-N-METHYLBENZENESULPHONAMIDATO(2-)]COBALTATE(1-)", "inchikey": "IAOCLBKJSCQUED-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O4S/c1-19-26(24,25)16-9-15(23)13(8-12(16)18)20-21-17-11-5-3-2-4-10(11)6-7-14(17)22/h2-9,19,22-23H,1H3", "smiles": "[Na+].[Co].CN[S](=O)(=O)c1cc([O-])c(cc1Cl)N=Nc2c([O-])ccc3ccccc23.CN[S](=O)(=O)c4cc([O-])c(cc4Cl)N=Nc5c([O-])ccc6ccccc56"}, {"compound_id": 3445778, "pref_name": "(2-METHOXYPHENYL)(3-(3-METHOXYPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)METHANONE", "inchikey": "OZJFWJWJZOYFOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3S/c1-13-12-20(18(22)16-9-4-5-10-17(16)24-3)19(25)21(13)14-7-6-8-15(11-14)23-2/h4-12H,1-3H3", "smiles": "COc1cccc(c1)N2C(=CN(C(=O)c3ccccc3OC)C2=S)C"}, {"compound_id": 3242856, "pref_name": "2,4-DIAMINOAZOBENZENE", "inchikey": "IWRVPXDHSLTIOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2", "smiles": "Nc1ccc(N=Nc2ccccc2)c(N)c1"}, {"compound_id": 3221088, "pref_name": "ARPROMIDINE", "inchikey": "KZZIVOLMJPSDEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25FN6/c22-17-8-6-16(7-9-17)19(20-5-1-2-11-25-20)10-13-27-21(23)26-12-3-4-18-14-24-15-28-18/h1-2,5-9,11,14-15,19H,3-4,10,12-13H2,(H,24,28)(H3,23,26,27)", "smiles": "NC(NCCC(c1ccc(F)cc1)c2ccccn2)=NCCCc3[nH]cnc3"}, {"compound_id": 3204237, "pref_name": "[(2-METHYL-4-NITROPHENYL)AMINO]BENZENESULPHONIC ACID", "inchikey": "DVDKGRJKDBYCDL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12N2O5S/c1-9-8-10(15(16)17)6-7-11(9)14-12-4-2-3-5-13(12)21(18,19)20/h2-8,14H,1H3,(H,18,19,20)", "smiles": "O=[N+]([O-])C1=CC=C(NC=2C=CC=CC2S(=O)(=O)O)C(=C1)C"}, {"compound_id": 3226732, "pref_name": "A,A,\u00df,\u00df-TETRAFLUORO-M-NITROPHENETOLE", "inchikey": "NSXYRKKNVBEZDY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F4NO3/c9-7(10)8(11,12)16-6-3-1-2-5(4-6)13(14)15/h1-4,7H", "smiles": "O=[N+]([O-])C=1C=CC=C(OC(F)(F)C(F)F)C1"}, {"compound_id": 3202153, "pref_name": "METHYL 4-METHYL-1-[7-(4-METHYL-5-PHENYL-2H-1,2,3-TRIAZOL-2-YL)-2-OXO-2H-1-BENZOPYRAN-3-YL]-1H-1,2,4-TRIAZOLIUM SULPHATE", "inchikey": "XJJFTRCTXKMBBY-UHFFFAOYSA-N", "inchi": "InChI=1/C21H18N6O2.CH4O4S/c1-14-20(15-6-4-3-5-7-15)24-27(23-14)17-9-8-16-10-18(21(28)29-19(16)11-17)26-13-25(2)12-22-26;1-5-6(2,3)4/h3-12H,13H2,1-2H3;1H3,(H,2,3,4)", "smiles": "O=C1OC=2C=C(C=CC2C=C1[NH+]3N=CN(C)C3)N4N=C(C=5C=CC=CC5)C(=N4)C.O=S(=O)([O-])OC"}, {"compound_id": 3438095, "pref_name": "1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-4-(3-PHENYLPROPANOYL)-1H-PYRAZOL-3(2H)-ONE", "inchikey": "XOBMFSVTGCTEJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18Cl2N2O3/c25-17-7-11-19(12-8-17)27-23(30)22(21(29)15-6-16-4-2-1-3-5-16)24(31)28(27)20-13-9-18(26)10-14-20/h1-5,7-14,30H,6,15H2", "smiles": "OC1=C(C(=O)CCc2ccccc2)C(=O)N(N1c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3194410, "pref_name": "2,3-DIHYDROXYBENZALDEHYDE", "inchikey": "IXWOUPGDGMCKGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H", "smiles": "Oc1c(O)c(C=O)ccc1"}, {"compound_id": 3431501, "pref_name": "5-PHENYL-1,3,4-THIADIAZOLE-2(3H)-THIONE ", "inchikey": "ZTLMHGOWADYAHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2S2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)", "smiles": "S=C1NN=C(S1)c2ccccc2"}, {"compound_id": 2318972, "pref_name": "TRAXOPRODIL", "inchikey": "QEMSVZNTSXPFJA-HNAYVOBHSA-N", "inchi": "InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1", "smiles": "C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1"}, {"compound_id": 3236677, "pref_name": "A-TERT-BUTYL-A-[(4-CHLOROPHENOXY)METHYL]-1H-1,2,4-TRIAZOL-1-ETHANOL", "inchikey": "OCQPZTCGZAFWSG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20ClN3O2/c1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11,20H,8-9H2,1-3H3", "smiles": "ClC1=CC=C(OCC(O)(CN2N=CN=C2)C(C)(C)C)C=C1"}, {"compound_id": 3442624, "pref_name": "ETHYL 2-(5-(4-ISOPROPOXYBENZYL)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "OCQPNDHHPKWDHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO5S/c1-4-22-15(19)10-18-16(20)14(24-17(18)21)9-12-5-7-13(8-6-12)23-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3", "smiles": "CCOC(=O)CN1C(=O)SC(Cc2ccc(OC(C)C)cc2)C1=O"}, {"compound_id": 3443353, "pref_name": "1-[6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(4-HYDROXYPHENYL)THIOUREA", "inchikey": "KOFVBNOABCEUAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N4O5S/c27-9-8-26-11-16(21(31)25-22(32)24-12-3-5-13(28)6-4-12)20(30)15-10-17(29)18-14(19(15)26)2-1-7-23-18/h1-7,10-11,27-29H,8-9H2,(H2,24,25,31,32)", "smiles": "OCCN1C=C(C(=O)NC(=S)Nc2ccc(O)cc2)C(=O)c3cc(O)c4ncccc4c13"}, {"compound_id": 3427667, "pref_name": "2-{4-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYL}-1H-BENZOIMIDAZOLE ", "inchikey": "PSSMSADYPZZWDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N4O/c1-24-12-14-25(15-13-24)11-4-16-26-18-9-7-17(8-10-18)21-22-19-5-2-3-6-20(19)23-21/h2-3,5-10H,4,11-16H2,1H3,(H,22,23)", "smiles": "CN1CCN(CCCOc2ccc(cc2)c3nc4ccccc4[nH]3)CC1"}, {"compound_id": 2127991, "pref_name": "RALINEPAG", "inchikey": "NPDKXVKJRHPDQT-IYARVYRRSA-N", "inchi": "InChI=1S/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27)/t17-,18-", "smiles": "O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1"}, {"compound_id": 3453320, "pref_name": "5-(DIMETHYLAMINO)-2-(PYRROLIDINE-1-CARBONYL)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "AVRMRQGPPXQQOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3OS2/c1-14(2)10-7-17-12(9-13,18-8-10)11(16)15-5-3-4-6-15/h10H,3-8H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)C(=O)N2CCCC2"}, {"compound_id": 2124708, "pref_name": "MOXIDECTIN", "inchikey": "YZBLFMPOMVTDJY-LSGXYNIPSA-N", "inchi": "InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1", "smiles": "CO/N=C1\\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\\C)C[C@@H](C)/C=C/C=C4\\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C"}, {"compound_id": 2324247, "pref_name": "FANAPANEL", "inchikey": "WZMQMKNCWDCCMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)", "smiles": "O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O"}, {"compound_id": 3208755, "pref_name": "1,4-DIMETHYLCYCLOHEXANE", "inchikey": "QRMPKOFEUHIBNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8-", "smiles": "CC1CCC(C)CC1"}, {"compound_id": 3256222, "pref_name": "ETHYL BETA-OXOPYRAZINEPROPIONATE", "inchikey": "OPBDMDPBJKVMNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3/c1-2-14-9(13)5-8(12)7-6-10-3-4-11-7/h3-4,6H,2,5H2,1H3", "smiles": "CCOC(=O)CC(=O)c1cnccn1"}, {"compound_id": 3244180, "pref_name": "4-CHLORONITROSOBENZENE", "inchikey": "IEYSGPZUULPJPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO/c7-5-1-3-6(8-9)4-2-5/h1-4H", "smiles": "Clc1ccc(cc1)N=O"}, {"compound_id": 3429055, "pref_name": "1,3-DICHLORO-5-[2-(4-TRIFLUOROMETHYL-PHENYL)-ETHYL]-BENZENE ", "inchikey": "ISPYNXGXZRLLHM-UPHRSURJSA-N", "inchi": "InChI=1S/C15H9Cl2F3/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18,19)20/h1-9H/b2-1-", "smiles": "FC(F)(F)c1ccc(\\C=C/c2cc(Cl)cc(Cl)c2)cc1"}, {"compound_id": 3208182, "pref_name": "NONAFLUORO-1-IODOBUTANE", "inchikey": "PGRFXXCKHGIFSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F9I/c5-1(6,3(9,10)11)2(7,8)4(12,13)14", "smiles": "FC(C(C(F)(F)I)(F)F)(C(F)(F)F)F"}, {"compound_id": 3261571, "pref_name": "2-METHYLTHIO-6-METHYLPYRAZINE", "inchikey": "UWZQTYQYHJLIRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3", "smiles": "CC1=CN=CC(=N1)SC"}, {"compound_id": 3256935, "pref_name": "ZINC BIS(DIHYDROGEN PHOSPHATE)", "inchikey": "MFXMOUUKFMDYLM-UHFFFAOYSA-L", "inchi": "InChI=1S/2H3O4P.Zn/c2*1-5(2,3)4;/h2*(H3,1,2,3,4);/q;;+2/p-2", "smiles": "[Zn++].OP(O)([O-])=O.OP(O)([O-])=O"}, {"compound_id": 3435691, "pref_name": "5-[2-(PHENYLSULFONYL)PHENYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "NECLHUMJXBXGJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O2S2/c18-21(19,10-6-2-1-3-7-10)12-9-5-4-8-11(12)13-15-14(20)17-16-13/h1-9H,(H2,15,16,17,20)", "smiles": "O=S(=O)(c1ccccc1)c2ccccc2C3=NNC(=S)N3"}, {"compound_id": 3451607, "pref_name": "4-CHLOROMETHYL-2-[(4-CHLOROBENZILIDEN)-N-ACETYL-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "XQVRZHCOAZNNAC-FRKPEAEDSA-N", "inchi": "InChI=1S/C13H11Cl2N3OSe/c1-9(19)18(13-17-12(6-14)8-20-13)16-7-10-2-4-11(15)5-3-10/h2-5,7-8H,6H2,1H3/b16-7+", "smiles": "CC(=O)N(\\N=C\\c1ccc(Cl)cc1)C2=NC(=C[Se]2)CCl"}, {"compound_id": 3216953, "pref_name": "PHENOL, 2,3-DINITRO-", "inchikey": "MHKBMNACOMRIAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H", "smiles": "OC1=C(C(=CC=C1)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3449324, "pref_name": "N-(2-(4-BROMOTHIOPHEN-2-YL)ETHYL)-2,2-DICHLORO-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "HSAZOXSTUROZGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16BrCl2NOS/c1-3-12(8(2)13(12,15)16)11(18)17-5-4-10-6-9(14)7-19-10/h6-8H,3-5H2,1-2H3,(H,17,18)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2cc(Br)cs2"}, {"compound_id": 3244720, "pref_name": "1H-BENZIMIDAZOLESULFONIC ACID, 2-UNDECYL-, MONOSODIUM SALT", "inchikey": "WDADEHKMJCPQAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O3S/c1-2-3-4-5-6-7-8-9-10-15-18-19-16-13-11-12-14-17(16)20(18)24(21,22)23/h11-14H,2-10,15H2,1H3,(H,21,22,23)", "smiles": "[Na+].CCCCCCCCCCCc1nc2ccccc2n1[S]([O-])(=O)=O"}, {"compound_id": 3241962, "pref_name": "6H-DIBENZO[B,D]PYRAN-4,8-DICARBOXYLIC ACID, 6-OXO-, DIMETHYL ESTER", "inchikey": "YNIKZBLWNYWZRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O6/c1-21-15(18)9-6-7-10-11-4-3-5-12(16(19)22-2)14(11)23-17(20)13(10)8-9/h3-8H,1-2H3", "smiles": "COC(=O)c1ccc2c(c1)c(=O)oc1c2cccc1C(=O)OC"}, {"compound_id": 2127986, "pref_name": "RADAFAXINE", "inchikey": "RCOBKSKAZMVBHT-TVQRCGJNSA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1", "smiles": "C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1"}, {"compound_id": 3252389, "pref_name": "1-(3-(PHENYLMETHOXY)PHENYL)ETHAN-1-ONE", "inchikey": "FGQMEAWGAUALJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c1-12(16)14-8-5-9-15(10-14)17-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3", "smiles": "CC(=O)c1cc(OCc2ccccc2)ccc1"}, {"compound_id": 3247301, "pref_name": "2,2,3,5,6-PENTAFLUORO-3,6-BIS(TRIFLUOROMETHYL)-5-((TRIFLUOROVINYL)OXY)-1,4-DIOXANE", "inchikey": "ODICQQXTKDJYND-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F14O3/c9-1(10)2(11)23-8(22)4(13,6(17,18)19)24-7(20,21)3(12,25-8)5(14,15)16", "smiles": "FC(F)=C(F)OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F"}, {"compound_id": 3453096, "pref_name": "4-(4-NITROPHENYL)-2-[(3-METHYLPHENOXYMETHYL)PHENYL]-[1,3]-THIAZOLE", "inchikey": "WMXAMZQWZMYKRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O3S/c1-16-5-4-7-20(13-16)28-14-18-6-2-3-8-21(18)23-24-22(15-29-23)17-9-11-19(12-10-17)25(26)27/h2-13,15H,14H2,1H3", "smiles": "Cc1cccc(OCc2ccccc2c3nc(cs3)c4ccc(cc4)[N+](=O)[O-])c1"}, {"compound_id": 3435129, "pref_name": "(S)-(1-((2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDIN-2-YL)METHANOL", "inchikey": "ZAPYPRHLYZSKLM-KRWDZBQOSA-N", "inchi": "InChI=1S/C24H29NO5/c1-27-21-9-15-8-16(13-25-7-5-6-17(25)14-26)19-11-23(29-3)24(30-4)12-20(19)18(15)10-22(21)28-2/h8-12,17,26H,5-7,13-14H2,1-4H3/t17-/m0/s1", "smiles": "COc1cc2cc(CN3CCC[C@H]3CO)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3201197, "pref_name": "10-HYDROXYSTEARIC ACID", "inchikey": "PAZZVPKITDJCPV-QGZVFWFLSA-N", "inchi": "InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1", "smiles": "CCCCCCCC[C@@H](O)CCCCCCCCC(O)=O"}, {"compound_id": 3432306, "pref_name": "CARABRONE", "inchikey": "UUCCDEBLQHHCHQ-XYTFPVCRSA-N", "inchi": "InChI=1S/C16H22O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h11-13H,2,5-8H2,1,3-4H3/t11-,12-,13+,15+,16-/m1/s1", "smiles": "CC(=O)CC[C@H]1[C@]2(C)C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C"}, {"compound_id": 3459193, "pref_name": "4-(1H-INDOLE-2-CARBONYL)-1-[3-(2-OXOPYRROLIDIN-1-YL)-PROPYL]-PIPERAZINE-2,6-DIONE", "inchikey": "QCWSXSKVXUUECD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O4/c25-17-7-3-8-22(17)9-4-10-24-18(26)12-23(13-19(24)27)20(28)16-11-14-5-1-2-6-15(14)21-16/h1-2,5-6,11,21H,3-4,7-10,12-13H2", "smiles": "O=C(N1CC(=O)N(CCCN2CCCC2=O)C(=O)C1)c3cc4ccccc4[nH]3"}, {"compound_id": 3225178, "pref_name": "1-(4-PYRIDYL)-3-(1,2,2-TRIMETHYLPROPYL)THIOUREA", "inchikey": "TYNORQRGVYNOSO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19N3S/c1-9(12(2,3)4)14-11(16)15-10-5-7-13-8-6-10/h5-9H,1-4H3,(H2,13,14,15,16)", "smiles": "S=C(NC=1C=CN=CC1)NC(C)C(C)(C)C"}, {"compound_id": 3250826, "pref_name": "PYRAZINE, 2-METHYL-3-(2-METHYLPROPOXY)-", "inchikey": "IFMWCMUHPVMQDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O/c1-7(2)6-12-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3", "smiles": "CC(C)COc1nccnc1C"}, {"compound_id": 3458097, "pref_name": "3,4,6,7,8,9-HEXAHYDRO-4-IMINO-3-(3,4-DIMETHOXYBENZYLIDENEAMINO)-5-(3,4-DIMETHOXYPHENYL)-5H,10H-PYRIMIDO[4,5-B]QUINOLINE", "inchikey": "BTUZAMXCBQAMNG-KYWAFPRFSA-N", "inchi": "InChI=1S/C28H31N5O4/c1-34-21-11-9-17(13-23(21)36-3)15-31-33-16-30-28-26(27(33)29)25(19-7-5-6-8-20(19)32-28)18-10-12-22(35-2)24(14-18)37-4/h9-16,25,29,32H,5-8H2,1-4H3/b29-27?,31-15+", "smiles": "COc1ccc(\\C=N\\N2C=NC3=C(C(C4=C(CCCC4)N3)c5ccc(OC)c(OC)c5)C2=N)cc1OC"}, {"compound_id": 3453409, "pref_name": "(S)-ISOPROPYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)-4-METHYLPENTANOATE", "inchikey": "DKVUBQGFRYEYBH-DLENHJPASA-N", "inchi": "InChI=1S/C21H31NO3/c1-14(2)13-19(21(24)25-16(5)6)22-20(23)12-9-17-7-10-18(11-8-17)15(3)4/h7-12,14-16,19H,13H2,1-6H3,(H,22,23)/b12-9+/t19-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)\\C=C\\c1ccc(cc1)C(C)C)C(=O)OC(C)C"}, {"compound_id": 3452720, "pref_name": "N-BENZYL-N-METHYL-4-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)BUTAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "STTWRTNWQRZVFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H49N3O.3ClH/c1-32(29-30-17-9-7-10-18-30)21-14-15-23-34-26-24-33(25-27-34)22-13-5-3-2-4-6-16-28-35-31-19-11-8-12-20-31;;;/h7-12,17-20H,2-6,13-16,21-29H2,1H3;3*1H", "smiles": "Cl.Cl.Cl.CN(CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1)Cc3ccccc3"}, {"compound_id": 3455522, "pref_name": "3-(4-HYDROXYBENZYLIDENE)-MYOSMINE", "inchikey": "FAIQXCDHHOMLRZ-JLHYYAGUSA-N", "inchi": "InChI=1S/C16H14N2O/c19-15-5-3-12(4-6-15)10-13-7-9-18-16(13)14-2-1-8-17-11-14/h1-6,8,10-11,19H,7,9H2/b13-10+", "smiles": "Oc1ccc(\\C=C\\2/CCN=C2c3cccnc3)cc1"}, {"compound_id": 3451089, "pref_name": "4-(4-BENZYLPHENOXY)-N-(3,4-DIMETHOXYBENZYL)BENZAMIDE", "inchikey": "QTHRCTRITMFYJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27NO4/c1-32-27-17-10-23(19-28(27)33-2)20-30-29(31)24-11-15-26(16-12-24)34-25-13-8-22(9-14-25)18-21-6-4-3-5-7-21/h3-17,19H,18,20H2,1-2H3,(H,30,31)", "smiles": "COc1ccc(CNC(=O)c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc2)cc1OC"}, {"compound_id": 3434184, "pref_name": "S-(+)-IMAZETHAPYR", "inchikey": "XVOKUMIPKHGGTN-HNNXBMFYSA-N", "inchi": "InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)/t15-/m0/s1", "smiles": "CCc1cnc(C2=N[C@@](C)(C(C)C)C(=O)N2)c(c1)C(=O)O"}, {"compound_id": 3249232, "pref_name": "DISODIUM OXIDE", "inchikey": "KKCBUQHMOMHUOY-UHFFFAOYSA-N", "inchi": "InChI=1S/2Na.O/q2*+1;-2", "smiles": "[O--].[Na+].[Na+]"}, {"compound_id": 3248957, "pref_name": "5-CHLORO-2-METHYL-2H-ISOTHIAZOL-3-ONE HYDROCHLORIDE", "inchikey": "RGVYUPIYFIVQDS-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4ClNOS.ClH/c1-6-4(7)2-3(5)8-6;/h2H,1H3;1H", "smiles": "Cl.CN1SC(=CC1=O)Cl"}, {"compound_id": 3218172, "pref_name": "PENFLURON", "inchikey": "JTHMHWAHAKLCKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F5N2O2/c16-10-2-1-3-11(17)12(10)13(23)22-14(24)21-9-6-4-8(5-7-9)15(18,19)20/h1-7H,(H2,21,22,23,24)", "smiles": "C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)C(F)(F)F)F"}, {"compound_id": 3445719, "pref_name": "3-(4-((5-(4-ISOBUTYLPHENYL)-1,2,4-OXADIAZOL-3-YL)METHOXY)PHENYL)-2-ISOPROPOXYPROPANOIC ACID", "inchikey": "ZRSZFRJAJVHKGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N2O5/c1-16(2)13-18-5-9-20(10-6-18)24-26-23(27-32-24)15-30-21-11-7-19(8-12-21)14-22(25(28)29)31-17(3)4/h5-12,16-17,22H,13-15H2,1-4H3,(H,28,29)", "smiles": "CC(C)Cc1ccc(cc1)c2onc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)n2"}, {"compound_id": 3226234, "pref_name": "ISOBUTENE TRIMER", "inchikey": "DRHABPMHZRIRAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24/c1-10(2)8-12(6,7)9-11(3,4)5/h8H,9H2,1-7H3", "smiles": "CC(=CC(C)(C)CC(C)(C)C)C"}, {"compound_id": 3247672, "pref_name": "DISILOXANE, METHOXYPENTAMETHYL-", "inchikey": "DIBFCVPKSNXGHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H18O2Si2/c1-7-10(5,6)8-9(2,3)4/h1-6H3", "smiles": "CO[Si](C)(C)O[Si](C)(C)C"}, {"compound_id": 3199144, "pref_name": "MLV 6976", "inchikey": "DQNMZSIJHFEYTM-LEWJYISDSA-N", "inchi": "InChI=1S/C22H34N2O2/c1-18(2)17-20-21(19-11-6-5-7-12-19)26-22(25)24(20)16-10-15-23-13-8-3-4-9-14-23/h5-7,11-12,18,20-21H,3-4,8-10,13-17H2,1-2H3/t20-,21+/m0/s1", "smiles": "CC(C)C[C@H]1[C@H](OC(=O)N1CCCN2CCCCCC2)c3ccccc3"}, {"compound_id": 3227052, "pref_name": "7-(3-METHYL-1H-PYRAZOL-1-YL)-3-PHENYL-2-BENZOPYRONE", "inchikey": "HATLMHBLUAELGS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H14N2O2/c1-13-9-10-21(20-13)16-8-7-15-11-17(14-5-3-2-4-6-14)19(22)23-18(15)12-16/h2-12H,1H3", "smiles": "O=C1OC=2C=C(C=CC2C=C1C=3C=CC=CC3)N4N=C(C=C4)C"}, {"compound_id": 3252978, "pref_name": "N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-5-(DIALLYLAMINO)-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "DKEXINVRFGWAKP-UHFFFAOYSA-N", "inchi": "InChI=1/C21H21ClN6O6/c1-5-7-26(8-6-2)18-11-16(23-13(3)29)17(12-20(18)34-4)24-25-21-15(22)9-14(27(30)31)10-19(21)28(32)33/h5-6,9-12H,1-2,7-8H2,3-4H3,(H,23,29)", "smiles": "O=C(NC=1C=C(C(OC)=CC1N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CC=C)CC=C)C"}, {"compound_id": 3225752, "pref_name": "DIBROMOACETYL CHLORIDE", "inchikey": "LQBBYHUQQRZRLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HBr2ClO/c3-1(4)2(5)6/h1H", "smiles": "ClC(=O)C(Br)Br"}, {"compound_id": 3195106, "pref_name": "INTEGERRIMINE", "inchikey": "HKODIGSRFALUTA-IKZAEVNJSA-N", "inchi": "InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m1/s1", "smiles": "C/C=C/1C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C"}, {"compound_id": 3246115, "pref_name": "(2-((4-(3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)PHENYL)SULPHONYL)ETHYL) HYDROGEN SUCCINATE", "inchikey": "MXCCYYLUOIVZLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O6S/c22-16-3-1-15(2-4-16)19-11-12-24(23-19)17-5-7-18(8-6-17)31(28,29)14-13-30-21(27)10-9-20(25)26/h1-8H,9-14H2,(H,25,26)", "smiles": "OC(=O)CCC(=O)OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1"}, {"compound_id": 3435338, "pref_name": "N,N'-BIS(2,4-DICHLOROBENZYLIDENE)PROPANE-1,3-DIAMINE", "inchikey": "KCHIDPOKMNEUGL-CZGKVYIXSA-N", "inchi": "InChI=1S/C17H14Cl4N2/c18-14-4-2-12(16(20)8-14)10-22-6-1-7-23-11-13-3-5-15(19)9-17(13)21/h2-5,8-11H,1,6-7H2/b22-10+,23-11+", "smiles": "Clc1ccc(\\C=N\\CCC\\N=C\\c2ccc(Cl)cc2Cl)c(Cl)c1"}, {"compound_id": 3236475, "pref_name": "1-[2-(2-METHOXY-1-METHYLETHOXY)-1-METHYLETHOXY]-2-PROPANOL", "inchikey": "HPFDGTFXAVIVTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O4/c1-8(11)5-13-10(3)7-14-9(2)6-12-4/h8-11H,5-7H2,1-4H3", "smiles": "COCC(C)OCC(C)OCC(C)O"}, {"compound_id": 3432102, "pref_name": "SID17505068 ", "inchikey": "CCBBODGTIZUGKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N4/c1-6-2-3-7-5-8-10(12)14-15-11(8)13-9(7)4-6/h2-5H,1H3,(H3,12,13,14,15)", "smiles": "Cc1ccc2cc3c(N)[nH]nc3nc2c1"}, {"compound_id": 3437382, "pref_name": "2-(3-(4-CHLOROBENZYLIDENE)-6-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "VVAZZNOPWLCXCU-NTEUORMPSA-N", "inchi": "InChI=1S/C19H16ClNO3/c1-12-2-7-17-16(8-12)19(24)14(10-21(17)11-18(22)23)9-13-3-5-15(20)6-4-13/h2-9H,10-11H2,1H3,(H,22,23)/b14-9+", "smiles": "Cc1ccc2N(CC(=O)O)C\\C(=C/c3ccc(Cl)cc3)\\C(=O)c2c1"}, {"compound_id": 3223626, "pref_name": "ACID RED 111", "inchikey": "YFSRRLXAGNGNNQ-WEUAPPMUSA-L", "inchi": "InChI=1S/C37H30N4O10S3/c1-22-4-12-30(13-5-22)54(49,50)51-29-10-6-26(7-11-29)38-39-27-8-15-32(23(2)18-27)33-16-9-28(19-24(33)3)40-41-36-35(53(46,47)48)21-25-20-31(52(43,44)45)14-17-34(25)37(36)42/h4-21,40H,1-3H3,(H,43,44,45)(H,46,47,48)/b39-38-,41-36-", "smiles": "[Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)N=Nc1cc(C)c(cc1)c1c(C)cc(N/N=C/2C(=O)c3c(cc(cc3)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])cc1"}, {"compound_id": 3202211, "pref_name": "O-BENZYL-N-[(TERT-BUTOXY)CARBONYL]-L-TYROSINE", "inchikey": "ZAVSPTOJKOFMTA-SFHVURJKSA-N", "inchi": "InChI=1/C21H25NO5/c1-21(2,3)27-20(25)22-18(19(23)24)13-15-9-11-17(12-10-15)26-14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(OCC=2C=CC=CC2)C=C1"}, {"compound_id": 3455614, "pref_name": "1-ISOPROPYL-5-(3-A-METHYLBENZYLOXYPHENYL)IMIDAZOLE", "inchikey": "SVWBMNAFZALNSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O/c1-15(2)22-14-21-13-20(22)18-10-7-11-19(12-18)23-16(3)17-8-5-4-6-9-17/h4-16H,1-3H3", "smiles": "CC(Oc1cccc(c1)c2cncn2C(C)C)c3ccccc3"}, {"compound_id": 3430672, "pref_name": "4-(4-NITROPHENYL)-6-(3,4,5-TRIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "IQRGLWJUVRRTHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O5S/c1-25-16-8-12(9-17(26-2)18(16)27-3)15-10-14(20-19(28)21-15)11-4-6-13(7-5-11)22(23)24/h4-10,14H,1-3H3,(H2,20,21,28)", "smiles": "COc1cc(cc(OC)c1OC)C2=CC(NC(=S)N2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3247395, "pref_name": "METHYL 2,4-DIOXOPYRROLIDINE-1-ACETATE", "inchikey": "JPAKDWDSBDWWRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO4/c1-12-7(11)4-8-3-5(9)2-6(8)10/h2-4H2,1H3", "smiles": "COC(=O)CN1CC(=O)CC1=O"}, {"compound_id": 3231585, "pref_name": "TETRASODIUM 4-[[4-CHLORO-6-[[8-HYDROXY-3,6-DISULPHONATO-7-[(1-SULPHONATO-2-NAPHTHYL)AZO]-1-NAPHTHYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]SALICYLATE", "inchikey": "XZHMDYGLVMDQCJ-UHFFFAOYSA-J", "inchi": "InChI=1/C30H20ClN7O13S3.4Na/c31-28-34-29(32-15-6-7-18(27(41)42)21(39)11-15)36-30(35-28)33-20-12-16(52(43,44)45)9-14-10-22(53(46,47)48)24(25(40)23(14)20)38-37-19-8-5-13-3-1-2-4-17(13)26(19)54(49,50)51;;;;/h1-12,39-40H,(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,32,33,34,35,36);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC=C(C=C1O)NC2=NC(Cl)=NC(=N2)NC3=CC(=CC4=CC(=C(N=NC=5C=CC=6C=CC=CC6C5S(=O)(=O)[O-])C(O)=C43)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3255559, "pref_name": "FORMETANATE", "inchikey": "RMFNNCGOSPBBAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)", "smiles": "CNC(=O)Oc1cccc(c1)N=CN(C)C"}, {"compound_id": 2128546, "pref_name": "TRIHEXYPHENIDYL", "inchikey": "HWHLPVGTWGOCJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2", "smiles": "OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1"}, {"compound_id": 3246882, "pref_name": "S-PROPYL PROPANETHIOATE", "inchikey": "CLBGDLKFLYZLDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12OS/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3", "smiles": "CCCSC(=O)CC"}, {"compound_id": 3452273, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-TERT-BUTYL-N-HYDROXY-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "HIARXWRAPWIDSO-IKRAPHRESA-N", "inchi": "InChI=1S/C23H36N2O3/c1-21(2,3)25(28)20(27)18-7-6-16-15-13-24-19-12-14(26)8-10-23(19,5)17(15)9-11-22(16,18)4/h12,15-18,24,28H,6-11,13H2,1-5H3/t15-,16-,17-,18+,22-,23+/m0/s1", "smiles": "CC(C)(C)N(O)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3448987, "pref_name": "1,1-DIMETHYL-3-(4-NITROPHENYL)UREA", "inchikey": "UPFXGZRGZGFYDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3O3/c1-11(2)9(13)10-7-3-5-8(6-4-7)12(14)15/h3-6H,1-2H3,(H,10,13)", "smiles": "CN(C)C(=O)Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3241289, "pref_name": "N-(2-(DIETHYLAMINO)-5-((OCTADECYLAMINO)SULPHONYL)PHENYL)-1-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "NAGPEELNXLWGNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H59N3O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-40-47(45,46)33-27-29-37(42(5-2)6-3)36(31-33)41-39(44)35-28-26-32-24-21-22-25-34(32)38(35)43/h21-22,24-29,31,40,43H,4-20,23,30H2,1-3H3,(H,41,44)", "smiles": "CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1cc(NC(=O)c2c(O)c3ccccc3cc2)c(cc1)N(CC)CC"}, {"compound_id": 3243301, "pref_name": "HEXYL LACTATE", "inchikey": "KDPXOGYCOOUWOS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O3/c1-3-4-5-6-7-12-9(11)8(2)10/h8,10H,3-7H2,1-2H3", "smiles": "O=C(OCCCCCC)C(O)C"}, {"compound_id": 3433968, "pref_name": "(O,O-DIETHYL PHOSPHOROTHIOIC)-N'-(2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZONIC ANHYDRIDE", "inchikey": "MWBFOVCORBZPDG-QOCHGBHMSA-N", "inchi": "InChI=1S/C19H20N3O4PS/c1-3-24-27(28,25-4-2)26-19(14-10-6-5-7-11-14)22-21-17-15-12-8-9-13-16(15)20-18(17)23/h5-13H,3-4H2,1-2H3,(H,20,21,23)/b22-19-", "smiles": "CCOP(=S)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\c3ccccc3"}, {"compound_id": 2124624, "pref_name": "METHIXENE HYDROCHLORIDE", "inchikey": "RAOHHYUBMJLHNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NS.ClH.H2O/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20;;/h2-5,8-11,15,18H,6-7,12-14H2,1H3;1H;1H2", "smiles": "CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1.Cl.O"}, {"compound_id": 3429696, "pref_name": "N-DESMETHYL LEVOFLOXACIN", "inchikey": "WKRSSAPQZDHYRV-VIFPVBQESA-N", "inchi": "InChI=1S/C17H18FN3O4/c1-9-8-25-16-13-10(15(22)11(17(23)24)7-21(9)13)6-12(18)14(16)20-4-2-19-3-5-20/h6-7,9,19H,2-5,8H2,1H3,(H,23,24)/t9-/m0/s1", "smiles": "C[C@H]1COc2c(N3CCNCC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O"}, {"compound_id": 3451102, "pref_name": "3-(1-ISONICOTINOYL-3-P-TOLYL-1H-PYRAZOL-5-YL)-2H-CHROMEN-2-ONE", "inchikey": "QQUXFLUAEKCVSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17N3O3/c1-16-6-8-17(9-7-16)21-15-22(28(27-21)24(29)18-10-12-26-13-11-18)20-14-19-4-2-3-5-23(19)31-25(20)30/h2-15H,1H3", "smiles": "Cc1ccc(cc1)c2cc(C3=Cc4ccccc4OC3=O)n(n2)C(=O)c5ccncc5"}, {"compound_id": 3239277, "pref_name": "1-[[2-METHYL-4-[(2-METHYLPHENYL)AZO]PHENYL]AZO]-N-TRIDECYLNAPHTHALEN-2-AMINE", "inchikey": "QAGZJRBUGVRFNF-UHFFFAOYSA-N", "inchi": "InChI=1/C37H47N5/c1-4-5-6-7-8-9-10-11-12-13-18-27-38-36-25-23-31-20-15-16-21-33(31)37(36)42-41-35-26-24-32(28-30(35)3)39-40-34-22-17-14-19-29(34)2/h14-17,19-26,28,38H,4-13,18,27H2,1-3H3", "smiles": "N(=NC=1C=CC=CC1C)C2=CC=C(N=NC3=C(C=CC=4C=CC=CC43)NCCCCCCCCCCCCC)C(=C2)C"}, {"compound_id": 3244202, "pref_name": "ETHANOL, 2-(OCTYLAMINO)-", "inchikey": "UVYBWDBLVDZIOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23NO/c1-2-3-4-5-6-7-8-11-9-10-12/h11-12H,2-10H2,1H3", "smiles": "CCCCCCCCNCCO"}, {"compound_id": 3196459, "pref_name": "4-[(BENZYLOXY)METHYL]-2,2-DIMETHYL-1,3-DIOXOLANE", "inchikey": "DBFDSKSLTCMIPB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O3/c1-13(2)15-10-12(16-13)9-14-8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3", "smiles": "O(CC=1C=CC=CC1)CC2OC(OC2)(C)C"}, {"compound_id": 3455926, "pref_name": "(Z)-5-METHYL-2-[(3,4-DIMETHOXYPHENYL)METHYLENE]-4,6-DIMETHOXY-3(2H)-BENZOFURANONE", "inchikey": "NYLCRVFZFOJTJX-MFOYZWKCSA-N", "inchi": "InChI=1S/C20H20O6/c1-11-14(23-3)10-16-18(20(11)25-5)19(21)17(26-16)9-12-6-7-13(22-2)15(8-12)24-4/h6-10H,1-5H3/b17-9-", "smiles": "COc1ccc(\\C=C\\2/Oc3cc(OC)c(C)c(OC)c3C2=O)cc1OC"}, {"compound_id": 3460274, "pref_name": "5-(3-(4-(4-CHLOROPHENYL)PIPERAZIN-1-YL)PROPYL)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE", "inchikey": "VMOGNRMSGFMLFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN4S/c21-16-4-6-17(7-5-16)25-12-10-24(11-13-25)9-1-2-15-3-8-18-19(14-15)23-20(26)22-18/h3-8,14H,1-2,9-13H2,(H2,22,23,26)", "smiles": "Clc1ccc(cc1)N2CCN(CCCc3ccc4NC(=S)Nc4c3)CC2"}, {"compound_id": 3241390, "pref_name": "ACETALDEHYDE, (4-METHOXYPHENOXY)-", "inchikey": "CUMIGPPRWNRSMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-8-2-4-9(5-3-8)12-7-6-10/h2-6H,7H2,1H3", "smiles": "COc1ccc(OCC=O)cc1"}, {"compound_id": 3215123, "pref_name": "L-METHYLMETHIONINESULPHONIUM CHLORIDE", "inchikey": "OMHLIVDXYDPJAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14ClNO2S/c1-11(2,7)4-3-5(8)6(9)10/h5H,3-4,8H2,1-2H3,(H,9,10)", "smiles": "CS(C)(Cl)CCC(N)C(=O)O"}, {"compound_id": 3446061, "pref_name": "2,4-DICHLOROFLUOROBENZENE", "inchikey": "BDJZCCWUSOZUQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2F/c7-4-1-2-6(9)5(8)3-4/h1-3H", "smiles": "Fc1ccc(Cl)cc1Cl"}, {"compound_id": 3440745, "pref_name": "PENT-4-YNYL DIPHOSPHATE", "inchikey": "MAMOYRXKVYWSPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O7P2/c1-2-3-4-5-11-14(9,10)12-13(6,7)8/h1H,3-5H2,(H,9,10)(H2,6,7,8)", "smiles": "OP(=O)(O)OP(=O)(O)OCCCC#C"}, {"compound_id": 3212427, "pref_name": "2-AMINO-1-NITROANTHRAQUINONE", "inchikey": "MTXKQBHZBNCFSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O4/c15-10-6-5-9-11(12(10)16(19)20)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,15H2", "smiles": "Nc1ccc2C(=O)c3c(cccc3)C(=O)c2c1[N+](=O)[O-]"}, {"compound_id": 3221431, "pref_name": "5-[[4-[[7-[4,5-DIHYDRO-3-METHYL-5-OXO-4-(PHENYLAZO)-1H-PYRAZOL-1-YL]-3-HYDROXY-1-SULPHO-2-NAPHTHYL]AZO]-3-METHOXY-7-SULPHO-1-NAPHTHYL]AZO]SALICYLIC ACID", "inchikey": "QOUZHYIOPHRTJE-UHFFFAOYSA-N", "inchi": "InChI=1/C38H28N8O12S2/c1-19-33(42-39-21-6-4-3-5-7-21)37(49)46(45-19)23-10-8-20-14-31(48)35(36(26(20)16-23)60(55,56)57)44-43-34-25-12-11-24(59(52,53)54)17-27(25)29(18-32(34)58-2)41-40-22-9-13-30(47)28(15-22)38(50)51/h3-18,33,47-48H,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)", "smiles": "O=C(O)C1=CC(N=NC=2C=C(OC)C(N=NC=3C(O)=CC4=CC=C(C=C4C3S(=O)(=O)O)N5N=C(C)C(N=NC=6C=CC=CC6)C5=O)=C7C=CC(=CC27)S(=O)(=O)O)=CC=C1O"}, {"compound_id": 3206956, "pref_name": "2-(2-PROPYNYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE", "inchikey": "BEJGLFVJZIJLDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO3S/c1-2-7-11-10(12)8-5-3-4-6-9(8)15(11,13)14/h1,3-6H,7H2", "smiles": "O=C1N(CC#C)S(=O)(=O)c2ccccc12"}, {"compound_id": 3205261, "pref_name": "4-(3-CHLOROPROPYL)PIPERAZINE-1-ETHANOL DIHYDROCHLORIDE", "inchikey": "GFJQEKFGLWJWDN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19ClN2O.2ClH/c10-2-1-3-11-4-6-12(7-5-11)8-9-13;;/h13H,1-9H2;2*1H", "smiles": "Cl.Cl.ClCCCN1CCN(CCO)CC1"}, {"compound_id": 3452607, "pref_name": "5-CHLORO-2-[2-METHYL-4-(5-NITRO-2-OXO-1,2-DIHYDROINDOL-3-YLIDENEAMINO)-PHENYL]-ISOINDOLE-1,3-DIONE", "inchikey": "HTCFFDNSEXLWMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13ClN4O5/c1-11-8-13(25-20-17-10-14(28(32)33)4-6-18(17)26-21(20)29)3-7-19(11)27-22(30)15-5-2-12(24)9-16(15)23(27)31/h2-10H,1H3,(H,25,26,29)", "smiles": "Cc1cc(ccc1N2C(=O)c3ccc(Cl)cc3C2=O)\\N=C\\4/C(=O)Nc5ccc(cc45)[N+](=O)[O-]"}, {"compound_id": 3248146, "pref_name": "5-DECYLTETRAHYDRO-2H-PYRAN-2-ONE", "inchikey": "WYUWHCDYSJXTHL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-2-3-4-5-6-7-8-9-10-14-11-12-15(16)17-13-14/h14H,2-13H2,1H3", "smiles": "O=C1OCC(CC1)CCCCCCCCCC"}, {"compound_id": 3439792, "pref_name": "8-METHOXY-5,6-DIHYDRO-4H-BENZO[F][1,2,4]TRIAZOLO[4,3-A]AZEPINE", "inchikey": "FJHXLWQHAXDPBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O/c1-16-10-5-6-11-9(7-10)3-2-4-12-14-13-8-15(11)12/h5-8H,2-4H2,1H3", "smiles": "COc1ccc2c(CCCc3nncn23)c1"}, {"compound_id": 3454329, "pref_name": "2-CHLORO-N-(2-ETHYL-3-METHYLPHENYL)NICOTINAMIDE", "inchikey": "HQPFVMMBRDYFSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2O/c1-3-11-10(2)6-4-8-13(11)18-15(19)12-7-5-9-17-14(12)16/h4-9H,3H2,1-2H3,(H,18,19)", "smiles": "CCc1c(C)cccc1NC(=O)c2cccnc2Cl"}, {"compound_id": 3441261, "pref_name": "2-(4-CHLORO-2-FLUORO-5-(3-FLUOROBENZYLOXY)PHENYL)-3-HYDROXY-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "SXTYZJAGZOXQQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClF2NO3/c22-16-9-17(24)18(10-19(16)28-11-12-4-3-5-13(23)8-12)25-20(26)14-6-1-2-7-15(14)21(25)27/h3-5,8-10,20,26H,1-2,6-7,11H2", "smiles": "OC1N(C(=O)C2=C1CCCC2)c3cc(OCc4cccc(F)c4)c(Cl)cc3F"}, {"compound_id": 3428192, "pref_name": "4-DIMETHYLAMINO-PENT-2-ENOIC ACID [4-(3-CHLORO-4-FLUORO-PHENYLAMINO)-3-CYANO-7-METHOXY-QUINOLIN-6-YL]-AMIDE ", "inchikey": "LQJFAOUCESCUCC-VMPITWQZSA-N", "inchi": "InChI=1S/C24H23ClFN5O2/c1-14(31(2)3)5-8-23(32)30-21-10-17-20(11-22(21)33-4)28-13-15(12-27)24(17)29-16-6-7-19(26)18(25)9-16/h5-11,13-14H,1-4H3,(H,28,29)(H,30,32)/b8-5+", "smiles": "COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\\C=C\\C(C)N(C)C"}, {"compound_id": 3440387, "pref_name": "NICOSULFURON", "inchikey": "RTCOGUMHFFWOJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1"}, {"compound_id": 3201696, "pref_name": "6N-419S", "inchikey": "OSEVYTJMMHAQGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2OS2/c1-11-7-8-4-2-3-12-5(4)6(10)9-7/h2-3H,1H3,(H,8,9,10)", "smiles": "CSC1=NC(=O)C2=C(N1)C=CS2"}, {"compound_id": 3219143, "pref_name": "2,4,5-T, N,N-DIMETHYLLINOLEYLAMINE", "inchikey": "QDIDCBNJXMANFY-UONSLQGUSA-N", "inchi": "InChI=1S/C20H39N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h8-9,11-12H,4-7,10,13-20H2,1-3H3/b9-8-,12-11+", "smiles": "CCCCCC=C/C/C=C/CCCCCCCC[NH+](C)C.[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3430823, "pref_name": "KAURENOIC ACID", "inchikey": "NIKHGUQULKYIGE-SHAPNJEPSA-N", "inchi": "InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,16-,18+,19+,20+/m0/s1", "smiles": "C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@H](CC[C@@H]23)C(=C)C4)C(=O)O"}, {"compound_id": 3430666, "pref_name": "4-(2,4,6-TRIMETHOXYPHENYL)-6-(3,4,5-TRIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "AFMDJYCRBPWVMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O6S/c1-25-13-9-16(26-2)20(17(10-13)27-3)15-11-14(23-22(31)24-15)12-7-18(28-4)21(30-6)19(8-12)29-5/h7-11,15H,1-6H3,(H2,23,24,31)", "smiles": "COc1cc(OC)c(C2NC(=S)NC(=C2)c3cc(OC)c(OC)c(OC)c3)c(OC)c1"}, {"compound_id": 3198265, "pref_name": "3,7-DIMETHYLOCT-6-EN-2-OL", "inchikey": "UWTUMIHLGMOBPC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-8(2)6-5-7-9(3)10(4)11/h6,9-11H,5,7H2,1-4H3", "smiles": "OC(C)C(C)CCC=C(C)C"}, {"compound_id": 3454971, "pref_name": "(E)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANO-N-ISOPROPYLACETIMIDAMIDE", "inchikey": "OBFKQWMXNMAWLZ-MHWRWJLKSA-N", "inchi": "InChI=1S/C12H15ClN4/c1-9(2)17(10(3)16-8-14)7-11-4-5-12(13)15-6-11/h4-6,9H,7H2,1-3H3/b16-10+", "smiles": "CC(C)N(Cc1ccc(Cl)nc1)\\C(=N\\C#N)\\C"}, {"compound_id": 3220338, "pref_name": "NOSIHEPTIDE", "inchikey": "OQAOHXRUMXWDLQ-FPQMYIDKSA-N", "inchi": "InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-", "smiles": "C/C=C1/c2nc(cs2)C(=O)NC3CC(C(=O)OCc4cccc5c4c(c([nH]5)C(=O)SCC(c6nc(cs6)-c7c(cc(c(n7)c8nc(cs8)C(=O)NC(=C)C(=O)N)O)-c9nc(cs9)C(=O)NC(C(=O)N1)C(C)O)NC(=O)c1csc3n1)C)O"}, {"compound_id": 3430316, "pref_name": "5-ETHYL-N-(4-FLUOROBENZYL)-2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "CJACECOSCQHMQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F4N3O2S/c1-3-17-18(21(23,24)25)27-19(14-6-10-16(11-7-14)31(2,29)30)28-20(17)26-12-13-4-8-15(22)9-5-13/h4-11H,3,12H2,1-2H3,(H,26,27,28)", "smiles": "CCc1c(NCc2ccc(F)cc2)nc(nc1C(F)(F)F)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3203453, "pref_name": "TRIS(HYDROXYMETHYL)PHOSPHINE OXIDE", "inchikey": "MRVZORUPSXTRHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9O4P/c4-1-8(7,2-5)3-6/h4-6H,1-3H2", "smiles": "OCP(=O)(CO)CO"}, {"compound_id": 2319501, "pref_name": "PYRIMIDINE", "inchikey": "CZPWVGJYEJSRLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H", "smiles": "c1cncnc1"}, {"compound_id": 2318580, "pref_name": "DEXFENFLURAMINE HYDROCHLORIDE", "inchikey": "ZXKXJHAOUFHNAS-FVGYRXGTSA-N", "inchi": "InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H/t9-;/m0./s1", "smiles": "CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1.Cl"}, {"compound_id": 3256398, "pref_name": "ALINASTINE", "inchikey": "NPWTVYBPSXCRPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H39N3O/c1-5-32-21-20-31-26-9-7-6-8-25(26)29-27(31)23-15-18-30(19-16-23)17-14-22-10-12-24(13-11-22)28(2,3)4/h6-13,23H,5,14-21H2,1-4H3", "smiles": "CCOCCn1c2ccccc2nc1C3CCN(CC3)CCc4ccc(cc4)C(C)(C)C"}, {"compound_id": 3259081, "pref_name": "ISOPROPYL-DIIODOTHYRONINE", "inchikey": "GJNQSKLKJVPWIR-GOSISDBHSA-N", "inchi": "InChI=1S/C18H19I2NO4/c1-12(2)18(17(23)24,21(19)20)11-13-3-7-15(8-4-13)25-16-9-5-14(22)6-10-16/h3-10,12,22H,11H2,1-2H3,(H,23,24)/t18-/m1/s1", "smiles": "CC(C)[C@@](Cc1ccc(Oc2ccc(O)cc2)cc1)(N(I)I)C(O)=O"}, {"compound_id": 3226771, "pref_name": "2-CYANO-3-METHYLPYRIDINE", "inchikey": "WBXZCDIZXWDPBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3", "smiles": "CC1=CC=CN=C1C#N"}, {"compound_id": 3427919, "pref_name": "4-(8-FLUORO-3-TRIFLUOROMETHYL-5H-ISOTHIOCHROMENO[4,3-C]PYRAZOL-1-YL)-BENZENESULFONAMIDE ", "inchikey": "WLFSEEOKFBUFLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F4N3O2S2/c18-10-2-1-9-8-27-15-14(13(9)7-10)24(23-16(15)17(19,20)21)11-3-5-12(6-4-11)28(22,25)26/h1-7H,8H2,(H2,22,25,26)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3SCc4ccc(F)cc4c23)C(F)(F)F"}, {"compound_id": 3195739, "pref_name": "3-(PHENYLMETHYL)(1,1'-BIPHENYL)-4-OL", "inchikey": "YZCWXIRNXBSTTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O/c20-19-12-11-17(16-9-5-2-6-10-16)14-18(19)13-15-7-3-1-4-8-15/h1-12,14,20H,13H2", "smiles": "Oc1c(Cc2ccccc2)cc(cc1)c1ccccc1"}, {"compound_id": 3230914, "pref_name": "BORON TRIFLUORIDE, ETHYLAMINE COMPLEX", "inchikey": "JDVIRCVIXCMTPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7N.BF3/c1-2-3;2-1(3)4/h2-3H2,1H3;", "smiles": "CCN.FB(F)F"}, {"compound_id": 3255064, "pref_name": "4-AMINO-5-(ETHYLTHIO)-O-ANISIC ACID", "inchikey": "BVCKAIGDWABZIE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO3S/c1-3-15-9-4-6(10(12)13)8(14-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)", "smiles": "O=C(O)C=1C=C(SCC)C(N)=CC1OC"}, {"compound_id": 3199064, "pref_name": "1-(MERCAPTOMETHYL)CYCLOPROPANEACETIC ACID", "inchikey": "VFAXPOVKNPTBTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2S/c7-5(8)3-6(4-9)1-2-6/h9H,1-4H2,(H,7,8)", "smiles": "OC(=O)CC1(CS)CC1"}, {"compound_id": 3254999, "pref_name": "BENZO-1,3-DIOXOLE-5-METHYLAMINE", "inchikey": "ZILSBZLQGRBMOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2", "smiles": "NCc1ccc2OCOc2c1"}, {"compound_id": 3249659, "pref_name": "N,N,2-TRIETHYLHEXANAMIDE", "inchikey": "LYGCLXFQIQORSE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25NO/c1-5-9-10-11(6-2)12(14)13(7-3)8-4/h11H,5-10H2,1-4H3", "smiles": "O=C(N(CC)CC)C(CC)CCCC"}, {"compound_id": 3211933, "pref_name": "METHYL (Z)-1-(OCTADEC-9-ENYL)-5-OXOPYRROLIDINE-3-CARBOXYLATE", "inchikey": "IGYHVXBJVMNSAV-KHPPLWFESA-N", "inchi": "InChI=1/C24H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-22(20-23(25)26)24(27)28-2/h10-11,22H,3-9,12-21H2,1-2H3", "smiles": "O=C(OC)C1CC(=O)N(CCCCCCCCC=CCCCCCCCC)C1"}, {"compound_id": 3236571, "pref_name": "N,N-BIS(2-HYDROXYETHYL)DIMETHYLOCTANAMIDE", "inchikey": "LHGRAIBWJITMAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29NO3/c1-4-5-6-7-8-14(2,3)13(18)15(9-11-16)10-12-17/h16-17H,4-12H2,1-3H3", "smiles": "CCCCCCC(C)(C)C(=O)N(CCO)CCO"}, {"compound_id": 3206223, "pref_name": "STEARYL ARACHIDATE", "inchikey": "XPRSWAIUFMEQLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3225565, "pref_name": "DL-VALINE", "inchikey": "KZSNJWFQEVHDMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)", "smiles": "CC(C)C(N)C(O)=O"}, {"compound_id": 3245673, "pref_name": "MESO-2,3-DIETHYL-2,3-DIMETHYLSUCCINONITRILE", "inchikey": "YPKRPUBUHLHYRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2/c1-5-9(3,7-11)10(4,6-2)8-12/h5-6H2,1-4H3", "smiles": "CCC(C)(C#N)C(C)(CC)C#N"}, {"compound_id": 3453740, "pref_name": "1-[2-(ALLYLTHIO)-6-CHLOROBENZOTHIAZOL-5-YL]-3-METHYL-4-DIFLUOROMETHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "ONKOIPMBWOELBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClF2N4OS2/c1-3-4-23-13-18-9-6-10(8(15)5-11(9)24-13)21-14(22)20(12(16)17)7(2)19-21/h3,5-6,12H,1,4H2,2H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc3nc(SCC=C)sc3cc2Cl"}, {"compound_id": 3231063, "pref_name": "3-ETHOXYPROPYL ISOTHIOCYANATE", "inchikey": "SJVDIGVFWQSKFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NOS/c1-2-8-5-3-4-7-6-9/h2-5H2,1H3", "smiles": "CCOCCCN=C=S"}, {"compound_id": 3241112, "pref_name": "2H-TETRAZOLE, 5-METHYL-", "inchikey": "XZGLNCKSNVGDNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6)", "smiles": "Cc1n[nH]nn1"}, {"compound_id": 3260813, "pref_name": "CYCLOHEPTA-1,3-DIENE", "inchikey": "GWYPDXLJACEENP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2", "smiles": "C1CC=CC=CC1"}, {"compound_id": 2318857, "pref_name": "LY-2608204", "inchikey": "QIIVJLHCZUTGSD-CUBQBAPOSA-N", "inchi": "InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1", "smiles": "O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1"}, {"compound_id": 3438541, "pref_name": "N-(2,4-DIMETHOXYPHENYL)-2-(5-NITRO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "OADFNRNAUDPUNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N5O5S/c1-26-10-4-6-13(14(8-10)27-2)19-17(28)21-20-15-11-7-9(22(24)25)3-5-12(11)18-16(15)23/h3-8H,1-2H3,(H,18,20,23)(H2,19,21,28)", "smiles": "COc1ccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccc(cc23)[N+](=O)[O-])c(OC)c1"}, {"compound_id": 3257538, "pref_name": "DIHYDRO-5-METHYL-5-(2-PHENYLETHYL)FURAN-2(3H)-ONE", "inchikey": "SCGRANQORLMPFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O2/c1-13(10-8-12(14)15-13)9-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3", "smiles": "O=C1OC(C)(CC1)CCC=2C=CC=CC2"}, {"compound_id": 3428664, "pref_name": "HOMOBUTEIN", "inchikey": "BWFSBUVPIAIXKJ-QHHAFSJGSA-N", "inchi": "InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc(O)cc2O)ccc1O"}, {"compound_id": 3207796, "pref_name": "THIAZOLYLALANINE", "inchikey": "WBZIGVCQRXJYQD-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H8N2O2S/c7-5(6(9)10)1-4-2-11-3-8-4/h2-3,5H,1,7H2,(H,9,10)/t5-/m0/s1", "smiles": "N[C@@H](Cc1cscn1)C(O)=O"}, {"compound_id": 3437019, "pref_name": "2-(3-CHLORO-4-FLUOROPHENYLIMINO)-5-(2-NITROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "PFPHBJMEKUGGQT-AUWJEWJLSA-N", "inchi": "InChI=1S/C16H9ClFN3O3S/c17-11-8-10(5-6-12(11)18)19-16-20-15(22)14(25-16)7-9-3-1-2-4-13(9)21(23)24/h1-8H,(H,19,20,22)/b14-7-", "smiles": "[O-][N+](=O)c1ccccc1\\C=C\\2/S\\C(=N\\c3ccc(F)c(Cl)c3)\\NC2=O"}, {"compound_id": 3248458, "pref_name": "DIPROPYLENE GLYCOL MONOBENZOATE", "inchikey": "RVUWBWPSEWRBLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O4/c1-2-12(14)16-9-6-10-17-13(15)11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6,9-10H2,1H3", "smiles": "CCC(O)OCCCOC(=O)C1=CC=CC=C1"}, {"compound_id": 3200662, "pref_name": "ETHYL ISOTHIOCYANATOFORMATE", "inchikey": "BDTDECDAHYOJRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3", "smiles": "CCOC(=O)N=C=S"}, {"compound_id": 3260061, "pref_name": "(1,1'-BIPHENYL)-4-OL, 2',3,4',5,5'-PENTACHLORO-", "inchikey": "QUUXIRZLTXYDLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5O/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4,18H", "smiles": "OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3247617, "pref_name": "2,2-DIPHENYLOXIRANE", "inchikey": "PRLJMHVNHLTQJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O/c1-3-7-12(8-4-1)14(11-15-14)13-9-5-2-6-10-13/h1-10H,11H2", "smiles": "C1OC1(c1ccccc1)c1ccccc1"}, {"compound_id": 3230297, "pref_name": "1,4-BENZODIOXAN-6-YLACETIC ACID", "inchikey": "BVRNERFWPQRVJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c11-10(12)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-2,5H,3-4,6H2,(H,11,12)", "smiles": "[O-]C(=O)Cc1cc2c(OCCO2)cc1"}, {"compound_id": 3203258, "pref_name": "TRIETHYLGALLIUM", "inchikey": "RGGPNXQUMRMPRA-UHFFFAOYSA-N", "inchi": "InChI=1/3C2H5.Ga/c3*1-2;/h3*1H2,2H3;/rC6H15Ga/c1-4-7(5-2)6-3/h4-6H2,1-3H3", "smiles": "CC[Ga](CC)CC"}, {"compound_id": 3201897, "pref_name": "BENZOIC ACID, 4,5-DICHLORO-2-NITRO-, METHYL ESTER", "inchikey": "PVDDBRQEFFELHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2NO4/c1-15-8(12)4-2-5(9)6(10)3-7(4)11(13)14/h2-3H,1H3", "smiles": "COC(=O)c1cc(Cl)c(Cl)cc1[N+](=O)[O-]"}, {"compound_id": 3254483, "pref_name": "FLUOROACETIC ACID", "inchikey": "QEWYKACRFQMRMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)", "smiles": "OC(=O)CF"}, {"compound_id": 3218585, "pref_name": "DIPHENYLLEAD DICHLORIDE", "inchikey": "VCYWRKSVJFJVTB-UHFFFAOYSA-L", "inchi": "InChI=1/2C6H5.2ClH.Pb/c2*1-2-4-6-5-3-1;;;/h2*1-5H;2*1H;/q;;;;+2/p-2/rC12H10Cl2Pb/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "Cl[Pb](Cl)(c1ccccc1)c2ccccc2"}, {"compound_id": 3201118, "pref_name": "8-HYDROXYAMOXAPINE", "inchikey": "QDWNOKXUZTYVGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClN3O2/c18-11-1-3-15-13(9-11)17(21-7-5-19-6-8-21)20-14-10-12(22)2-4-16(14)23-15/h1-4,9-10,19,22H,5-8H2", "smiles": "Oc1ccc2Oc3ccc(Cl)cc3C(=Nc2c1)N1CCNCC1"}, {"compound_id": 2321400, "pref_name": "SURINABANT", "inchikey": "HMXDWDSNPRNUKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)", "smiles": "CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1"}, {"compound_id": 3454879, "pref_name": "PENTAN-2-YL 3-(2,5-DIMETHYLPHENYLCARBAMOYL)-5,6-DIMETHYLPYRAZINE-2-CARBOXYLATE", "inchikey": "CXXRRKJBPPIIPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O3/c1-7-8-14(4)27-21(26)19-18(22-15(5)16(6)23-19)20(25)24-17-11-12(2)9-10-13(17)3/h9-11,14H,7-8H2,1-6H3,(H,24,25)", "smiles": "CCCC(C)OC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3254153, "pref_name": "2-ETHYL-4-(2',2',3-TRIMETHYLCYCLOPENT-3'-ENYL)BUT-2-ENOL", "inchikey": "KHQDWCKZXLWDNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,13,15H,5,8-10H2,1-4H3", "smiles": "CCC(CO)=CCC1CC=C(C)C1(C)C"}, {"compound_id": 3241153, "pref_name": "COBAMAMIDE", "inchikey": "ZIHHMGTYZOSFRC-CXGXMSGESA-L", "inchi": "InChI=1/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/rC72H101CoN18O17P/c1-32-20-42-43(21-33(32)2)89(30-84-42)67-59(102)60(45(28-92)106-67)108-109(103,104)107-34(3)27-81-53(99)18-19-69(8)40(22-50(77)96)63-72(11)71(10,25-52(79)98)39(14-17-49(76)95)55(88-72)35(4)61-70(9,24-51(78)97)37(12-15-47(74)93)41(86-61)23-46-68(6,7)38(13-16-48(75)94)54(87-46)36(5)62(69)91(63)73-26-44-57(100)58(101)66(105-44)90-31-85-56-64(80)82-29-83-65(56)90/h20-21,23,29-31,34,37-40,44-45,57-60,63,66-67,92,100-102H,12-19,22,24-28H2,1-11H3,(H2,74,93)(H2,75,94)(H2,76,95)(H2,77,96)(H2,78,97)(H2,79,98)(H,81,99)(H,103,104)(H2,80,82,83)/q+1/p-1", "smiles": "CC(CNC(=O)CCC1(C)C(CC(=O)N)C2N([Co+]C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)/C/1=C(/C)\\C6=N\\C(=C/C7=N\\C(=C(\\C)/C8=NC2(C)C(C)(CC(=O)N)C8CCC(=O)N)\\C(C)(CC(=O)N)C7CCC(=O)N)\\C(C)(C)C6CCC(=O)N)OP(=O)([O-])O[C@@H]9[C@@H](CO)O[C@@H]([C@@H]9O)n%10cnc%11cc(C)c(C)cc%10%11"}, {"compound_id": 3452196, "pref_name": "4-{4-[1-ACETYL-5-(4-NITRO-PHENYL)-4,5-DIHYDRO-1HPYRAZOL-3-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "NALNUSZYGBSUNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N4O5/c1-16(31)29-24(18-8-12-20(13-9-18)30(33)34)14-22(28-29)17-6-10-19(11-7-17)27-23-15-26(32)35-25-5-3-2-4-21(23)25/h2-13,15,24,27H,14H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(cc2)[N+](=O)[O-])c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3206343, "pref_name": "NSC339673", "inchikey": "RMTHFMSBPWQULL-LTDZNUIOSA-N", "inchi": "InChI=1S/C18H25NO8S/c1-2-8-9-5-12-19(3-4-28-12)16(24)10(9)7-25-17(8)27-18-15(23)14(22)13(21)11(6-20)26-18/h2,7-9,11-15,17-18,20-23H,1,3-6H2/t8-,9+,11?,12+,13?,14?,15?,17+,18?/m1/s1", "smiles": "OCC1OC(O[C@@H]2OC=C3[C@@H](C[C@@H]4SCCN4C3=O)[C@H]2C=C)C(O)C(O)C1O"}, {"compound_id": 3444161, "pref_name": "N-(3,4-DIMETHOXYBENZYLIDENE)PYRIDIN-4-AMINE", "inchikey": "UVPYUZVZRJVRPM-YBEGLDIGSA-N", "inchi": "InChI=1S/C14H14N2O2/c1-17-13-4-3-11(9-14(13)18-2)10-16-12-5-7-15-8-6-12/h3-10H,1-2H3/b16-10-", "smiles": "COc1ccc(\\C=N/c2ccncc2)cc1OC"}, {"compound_id": 3207461, "pref_name": "[1,1'-BIPHENYL]-4-CARBOXYLIC ACID, METHYL ESTER", "inchikey": "GATUGNVDXMYTJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c1-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3", "smiles": "COC(=O)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3437709, "pref_name": "4-BENZYLIDENE-7-CHLORO-3,4-DIHYDROBENZO[B]OXEPIN-5(2H)-ONE", "inchikey": "RUEACKDVRAKDIG-RAXLEYEMSA-N", "inchi": "InChI=1S/C17H13ClO2/c18-14-6-7-16-15(11-14)17(19)13(8-9-20-16)10-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2/b13-10-", "smiles": "Clc1ccc2OCC\\C(=C\\c3ccccc3)\\C(=O)c2c1"}, {"compound_id": 3204891, "pref_name": "TIRACIZINE", "inchikey": "KJAMZCVTJDTESW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)", "smiles": "CCOC(=O)Nc1ccc2CCc3ccccc3N(C(=O)CN(C)C)c2c1"}, {"compound_id": 3262479, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[3-(4-METHOXYPHENYL)-4-OXOCHROMEN-7-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "UMBVLOHYPOQARY-QAKXDBDYSA-N", "inchi": "InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)14-9-30-15-8-12(6-7-13(15)16(14)23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22?/m0/s1", "smiles": "COc1ccc(cc1)c1coc2cc(ccc2c1=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3229040, "pref_name": "HEPTACHLOR", "inchikey": "FRCCEHPWNOQAEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H", "smiles": "ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl"}, {"compound_id": 3445481, "pref_name": "HOLANAMINE", "inchikey": "IRJULQGCGHNQDS-RSOCUBRASA-N", "inchi": "InChI=1S/C21H27NO2/c1-12-16-5-6-17-15-4-3-13-9-14(23)7-8-20(13,2)19(15)18(24)10-21(16,17)11-22-12/h7-9,11-12,15-19,24H,3-6,10H2,1-2H3/t12-,15-,16+,17-,18+,19+,20-,21-/m0/s1", "smiles": "C[C@@H]1N=C[C@]23C[C@@H](O)[C@H]4[C@@H](CCC5=CC(=O)C=C[C@]45C)[C@@H]2CC[C@H]13"}, {"compound_id": 3228403, "pref_name": "SPIRO[1,3-BENZODIOXOLE-2,1'-CYCLOHEXANE], 5,5''-DITHIOBIS[6-NITRO-", "inchikey": "LMNCEJDAXFXRNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O8S2/c27-25(28)15-11-17-19(33-23(31-17)7-3-1-4-8-23)13-21(15)35-36-22-14-20-18(12-16(22)26(29)30)32-24(34-20)9-5-2-6-10-24/h11-14H,1-10H2", "smiles": "[O-][N+](=O)c1cc2c(OC3(CCCCC3)O2)cc1SSc1c(cc2OC3(CCCCC3)Oc2c1)[N+](=O)[O-]"}, {"compound_id": 3439090, "pref_name": "4-(4-METHOXYPHENYL)-4-AZATRICYCLO[5.2.2.0^{2,6}]UNDEC-8-ENE-3,5-DIONE", "inchikey": "FFNDLBTUHKDVOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO3/c1-21-13-8-6-12(7-9-13)18-16(19)14-10-2-3-11(5-4-10)15(14)17(18)20/h2-3,6-11,14-15H,4-5H2,1H3", "smiles": "COc1ccc(cc1)N2C(=O)C3C4CCC(C=C4)C3C2=O"}, {"compound_id": 3241168, "pref_name": "SODIUM [(3-CHLORO-2-METHYLPHENYL)AMINO]METHANESULPHONATE", "inchikey": "QYQIDLKDRIVWLH-UHFFFAOYSA-M", "inchi": "InChI=1/C8H10ClNO3S.Na/c1-6-7(9)3-2-4-8(6)10-5-14(11,12)13;/h2-4,10H,5H2,1H3,(H,11,12,13);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CNC=1C=CC=C(Cl)C1C"}, {"compound_id": 3233316, "pref_name": "[S-(Z,E)]-5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL)-3-METHYLPENTA-2,4-DIENOIC ACID", "inchikey": "JLIDBLDQVAYHNE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)", "smiles": "CC(=CC(=O)O)C=CC1(O)C(=CC(=O)CC1(C)C)C"}, {"compound_id": 3241085, "pref_name": "6,6'-(2-METHYLPROPYLIDENE)BIS(2,3-DIHYDRO-1,1,3,3-TETRAMETHYL-1H-INDEN-5-OL)", "inchikey": "WMMXUIUYZSIYCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H42O2/c1-17(2)26(18-11-20-22(13-24(18)31)29(7,8)15-27(20,3)4)19-12-21-23(14-25(19)32)30(9,10)16-28(21,5)6/h11-14,17,26,31-32H,15-16H2,1-10H3", "smiles": "CC(C)C(c1cc2c(cc1O)C(C)(C)CC2(C)C)c1cc2c(cc1O)C(C)(C)CC2(C)C"}, {"compound_id": 3428743, "pref_name": "1-(3-{[5-ETHYLCARBAMOYL-2,6-DIMETHYL-4-(4-NITRO-PHENYL)-1,4-DIHYDRO-PYRIDINE-3-CARBONYL]-AMINO}-PROPYL)-4-PHENYL-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "COYXUFNFFWVLGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H41N5O6/c1-5-34-30(39)27-22(2)36-23(3)28(29(27)24-12-14-26(15-13-24)38(42)43)31(40)35-18-9-19-37-20-16-33(17-21-37,32(41)44-4)25-10-7-6-8-11-25/h6-8,10-15,29,36H,5,9,16-21H2,1-4H3,(H,34,39)(H,35,40)", "smiles": "CCNC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(C(=O)OC)c4ccccc4)C"}, {"compound_id": 3244718, "pref_name": "C14 ALCOHOL, 3 EO, 5 PO", "inchikey": "RSYMIAXFIIUCCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72O9/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-39-26-31(2)41-28-33(4)43-30-35(6)44-29-34(5)42-27-32(3)40-25-24-38-23-22-37-21-19-36/h31-36H,7-30H2,1-6H3", "smiles": "CCCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 3205279, "pref_name": "GLYCEROL DIRICINOLEATE", "inchikey": "SUEGNWDYVDUYBZ-GJHDBBOXSA-N", "inchi": "InChI=1S/C39H72O7/c1-3-5-7-21-27-35(40)29-23-17-13-9-11-15-19-25-31-38(43)45-33-37(42)34-46-39(44)32-26-20-16-12-10-14-18-24-30-36(41)28-22-8-6-4-2/h17-18,23-24,35-37,40-42H,3-16,19-22,25-34H2,1-2H3/b23-17+,24-18+", "smiles": "CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3256329, "pref_name": "2-METHYL-3-(3-SULPHONATOBUTYL)NAPHTHO[1,2-D]THIAZOLIUM", "inchikey": "KGWCEOFHZNXUTC-UHFFFAOYSA-O", "inchi": "InChI=1S/C16H17NO3S2/c1-11(22(18,19)20)7-8-17-12(2)21-16-10-14-6-4-3-5-13(14)9-15(16)17/h3-6,9-11H,7-8H2,1-2H3/p+1", "smiles": "CC(CC[n+]1c(C)sc2cc3ccccc3cc12)[S]([O-])(=O)=O"}, {"compound_id": 3232689, "pref_name": "BIS(2-ETHYLHEXYL) 2-HYDROXYETHYL PHOSPHATE", "inchikey": "GFQMBVPKXZQUHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H39O5P/c1-5-9-11-17(7-3)15-22-24(20,21-14-13-19)23-16-18(8-4)12-10-6-2/h17-19H,5-16H2,1-4H3", "smiles": "O=P(OCCO)(OCC(CC)CCCC)OCC(CC)CCCC"}, {"compound_id": 2320248, "pref_name": "RILZABRUTINIB", "inchikey": "LCFFREMLXLZNHE-GBOLQPHISA-N", "inchi": "InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1", "smiles": "CC(C)(/C=C(\\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1"}, {"compound_id": 3456066, "pref_name": "(E)-2-(5,5-DIETHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "UKJZUPIIBFJISP-RIYZIHGNSA-N", "inchi": "InChI=1S/C11H16N4O3/c1-4-11(5-2)6-9(15-18-11)13-10(16)8(7-12)14-17-3/h4-6H2,1-3H3,(H,13,15,16)/b14-8+", "smiles": "CCC1(CC)CC(=NO1)NC(=O)\\C(=N\\OC)\\C#N"}, {"compound_id": 3227533, "pref_name": "AMOGASTRIN", "inchikey": "CAVZBWFUMSXZFB-LJWNLINESA-N", "inchi": "InChI=1S/C35H46N6O8S/c1-5-35(2,3)49-34(48)41-27(18-22-20-37-24-14-10-9-13-23(22)24)32(46)38-25(15-16-50-4)31(45)40-28(19-29(42)43)33(47)39-26(30(36)44)17-21-11-7-6-8-12-21/h6-14,20,25-28,37H,5,15-19H2,1-4H3,(H2,36,44)(H,38,46)(H,39,47)(H,40,45)(H,41,48)(H,42,43)/t25-,26-,27-,28-/m0/s1", "smiles": "CCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O"}, {"compound_id": 3208339, "pref_name": "N,N-DIMETHYL-N'-STEAROYLHYDRAZINE", "inchikey": "DFSWIGZHDPHBRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrN2O2/c1-6-2-3-8(7(10)4-6)14-5-9(13)12-11/h2-4H,5,11H2,1H3,(H,12,13)", "smiles": "Cc1ccc(OCC(=O)NN)c(Br)c1"}, {"compound_id": 3204822, "pref_name": "2-METHYLAMINO-5-NITROBENZOPHENONE", "inchikey": "KIWZKBUUWJTGPP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12N2O3/c1-15-13-8-7-11(16(18)19)9-12(13)14(17)10-5-3-2-4-6-10/h2-9,15H,1H3", "smiles": "O=C(C=1C=CC=CC1)C2=CC(=CC=C2NC)[N+](=O)[O-]"}, {"compound_id": 2324769, "pref_name": "WATER O 15", "inchikey": "XLYOFNOQVPJJNP-BJUDXGSMSA-N", "inchi": "InChI=1S/H2O/h1H2/i1-1", "smiles": "[15OH2]"}, {"compound_id": 3199127, "pref_name": "3-METHYLNONA-2,4-DIONE", "inchikey": "BGVBGAIWXAXBLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3", "smiles": "CCCCCC(=O)C(C)C(=O)C"}, {"compound_id": 3239195, "pref_name": "3-METHYL-2-[2-METHYL-3-(3-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)PROP-1-ENYL]BENZOTHIAZOLIUM IODIDE", "inchikey": "SYAZKCDPODSEIR-UHFFFAOYSA-M", "inchi": "InChI=1/C20H19N2S2.HI/c1-14(12-19-21(2)15-8-4-6-10-17(15)23-19)13-20-22(3)16-9-5-7-11-18(16)24-20;/h4-13H,1-3H3;1H/q+1;/p-1", "smiles": "[I-].S1C=2C=CC=CC2N(C1=CC(=CC=3SC=4C=CC=CC4[N+]3C)C)C"}, {"compound_id": 3228158, "pref_name": "2-{[2-(TRIFLUOROMETHYL)QUINOLIN-4-YL]SULFANYL}ACETOHYDRAZIDE", "inchikey": "ZBBRUAHELAGQKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F3N3OS/c13-12(14,15)10-5-9(20-6-11(19)18-16)7-3-1-2-4-8(7)17-10/h1-5H,6,16H2,(H,18,19)", "smiles": "C1=CC=C2C(=C1)C(=CC(=N2)C(F)(F)F)SCC(=O)NN"}, {"compound_id": 3436912, "pref_name": "1-(2-PHENYL-2-(2-PHENYLHYDRAZONO)ETHYL)-1H-BENZO[D][1,2,3]TRIAZOLE", "inchikey": "GQNTYRSRYVLQIH-QOCHGBHMSA-N", "inchi": "InChI=1S/C20H17N5/c1-3-9-16(10-4-1)19(22-21-17-11-5-2-6-12-17)15-25-20-14-8-7-13-18(20)23-24-25/h1-14,21H,15H2/b22-19-", "smiles": "C(\\C(=N\\Nc1ccccc1)\\c2ccccc2)n3nnc4ccccc34"}, {"compound_id": 3260185, "pref_name": "2-PENTANONE, 4-METHYL-1-PHENYL-", "inchikey": "DTYGTEGDVPAKDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(C)CC(=O)Cc1ccccc1"}, {"compound_id": 3427359, "pref_name": "5-(1-METHYL-1,2,5,6-TETRAHYDROPYRIDIN-3-YL)-1,2,4-THIADIAZOLE ", "inchikey": "QQNCAJNVFNTKFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3S/c1-11-4-2-3-7(5-11)8-9-6-10-12-8/h3,6H,2,4-5H2,1H3", "smiles": "CN1CCC=C(C1)c2ncns2"}, {"compound_id": 3442557, "pref_name": "4-[3-(2,4-DIMETHOXY-PHENYL)-4,5-DIHYDRO-ISOXAZOL-5-YL]-PYRIDINE", "inchikey": "MNHDIKULWQFZNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-19-12-3-4-13(16(9-12)20-2)14-10-15(21-18-14)11-5-7-17-8-6-11/h3-9,15H,10H2,1-2H3", "smiles": "COc1ccc(C2=NOC(C2)c3ccncc3)c(OC)c1"}, {"compound_id": 3250812, "pref_name": "BENZONITRILE, 4-NITRO-", "inchikey": "NKJIFDNZPGLLSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H", "smiles": "[O-][N+](=O)c1ccc(cc1)C#N"}, {"compound_id": 3237274, "pref_name": "6-(METHYLTHIO)PURINE", "inchikey": "UIJIQXGRFSPYQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)", "smiles": "CSC1=NC=NC2=C1NC=N2"}, {"compound_id": 3437225, "pref_name": "[131I]-EPIGALLOCATECHIN GALLATE", "inchikey": "MHXHIBRHWIVYQD-SEFFQDMFSA-N", "inchi": "InChI=1S/C22H17IO11/c23-17-10(24)6-15-9(18(17)29)5-16(21(33-15)7-1-11(25)19(30)12(26)2-7)34-22(32)8-3-13(27)20(31)14(28)4-8/h1-4,6,16,21,24-31H,5H2/t16-,21-/m1/s1/i23+4", "smiles": "Oc1cc(cc(O)c1O)[C@H]2Oc3cc(O)c([131I])c(O)c3C[C@H]2OC(=O)c4cc(O)c(O)c(O)c4"}, {"compound_id": 3427334, "pref_name": "4-(3,4-DIETHOXY-PHENYL)-2-{4-[4-(4-METHYL-6-OXO-1,4,5,6-TETRAHYDRO-PYRIDAZIN-3-YL)-PHENOXY]-BUTYL}-4A,5,8,8A-TETRAHYDRO-2H-PHTHALAZIN-1-ONE ", "inchikey": "WPQCJAJFAOGVNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H40N4O5/c1-4-40-28-17-14-24(21-29(28)41-5-2)32-26-10-6-7-11-27(26)33(39)37(36-32)18-8-9-19-42-25-15-12-23(13-16-25)31-22(3)20-30(38)34-35-31/h6-7,12-17,21-22,26-27H,4-5,8-11,18-20H2,1-3H3,(H,34,38)", "smiles": "CCOc1ccc(cc1OCC)C2=NN(CCCCOc3ccc(cc3)C4=NNC(=O)CC4C)C(=O)C5CC=CCC25"}, {"compound_id": 3203157, "pref_name": "C.I. ACID VIOLET 34, DISODIUM SALT", "inchikey": "FBNCDTLHQPLASV-UHFFFAOYSA-L", "inchi": "InChI=1S/C28H22N2O8S2/c1-15-9-11-19(23(13-15)39(33,34)35)29-21-7-3-5-17-25(21)27(31)18-6-4-8-22(26(18)28(17)32)30-20-12-10-16(2)14-24(20)40(36,37)38/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38)", "smiles": "[Na+].[Na+].Cc1cc(c(Nc2cccc3c2C(=O)c2cccc(Nc4c(cc(C)cc4)S(=O)(=O)[O-])c2C3=O)cc1)S(=O)(=O)[O-]"}, {"compound_id": 3229572, "pref_name": "6-CHLOROOXINDOLE", "inchikey": "CENVPIZOTHULGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)", "smiles": "Clc1ccc2CC(=O)Nc2c1"}, {"compound_id": 3453647, "pref_name": "S-SEC-BUTYL O-ETHYL 5-METHYL-2-OXOOXAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "BTFVBTRKIOUVRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20NO4PS/c1-5-9(4)17-16(13,14-6-2)11-7-8(3)15-10(11)12/h8-9H,5-7H2,1-4H3", "smiles": "CCOP(=O)(SC(C)CC)N1CC(C)OC1=O"}, {"compound_id": 3253120, "pref_name": "2-METHYLHEPTYLAMINE AND ITS SALTS", "inchikey": "BGWFQRDYRSCOCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N/c1-4-5-6-7-8(2)9-3/h8-9H,4-7H2,1-3H3", "smiles": "CCCCCC(C)NC"}, {"compound_id": 3434936, "pref_name": "PYRROLE-2-CARBOXALDEHYDE", "inchikey": "ZSKGQVFRTSEPJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H", "smiles": "O=Cc1ccc[nH]1"}, {"compound_id": 3456302, "pref_name": "METHYL 2-(2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANAMIDO)ACETATE", "inchikey": "HQFUPANAMXWASO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O5/c1-10(16(23)20-9-15(22)24-2)25-12-3-5-13(6-4-12)26-17-14(19)7-11(18)8-21-17/h3-8,10H,9H2,1-2H3,(H,20,23)", "smiles": "COC(=O)CNC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 3443384, "pref_name": "METHYL 6-METHYL-4-(5-METHYLISOXAZOL-3-YLAMINO)-2-OXOCYCLOHEX-3-ENECARBOXYLATE", "inchikey": "KFZKITJXGGBKPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O4/c1-7-4-9(14-11-5-8(2)19-15-11)6-10(16)12(7)13(17)18-3/h5-7,12H,4H2,1-3H3,(H,14,15)", "smiles": "COC(=O)C1C(C)CC(=CC1=O)Nc2cc(C)on2"}, {"compound_id": 3194528, "pref_name": "1,3-BENZENEDISULFONAMIDE, 4-AMINO-6-CHLORO-", "inchikey": "IHJCXVZDYSXXFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)", "smiles": "C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N"}, {"compound_id": 3443606, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(2-METHYLPHENYL)AMIDE", "inchikey": "ROIXFSFUWUCWDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O4/c1-13-5-2-3-7-17(13)24-22(29)16-12-25(9-10-26)20-14-6-4-8-23-19(14)18(27)11-15(20)21(16)28/h2-8,11-12,26-27H,9-10H2,1H3,(H,24,29)", "smiles": "Cc1ccccc1NC(=O)C2=CN(CCO)c3c(cc(O)c4ncccc34)C2=O"}, {"compound_id": 3202918, "pref_name": "1-METHYL-3-(4-METHYL-3-PENTENYL)CYCLOHEX-3-ENE-1-CARBOXYLIC ACID", "inchikey": "YFCNEIWVIJVLHW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-11(2)6-4-7-12-8-5-9-14(3,10-12)13(15)16/h6,8H,4-5,7,9-10H2,1-3H3,(H,15,16)", "smiles": "O=C(O)C1(C)CC(=CCC1)CCC=C(C)C"}, {"compound_id": 3196526, "pref_name": "1-(CHLOROACETYL)-2-METHYLPIPERIDINE", "inchikey": "WCZCFIKPRBDVOM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14ClNO/c1-7-4-2-3-5-10(7)8(11)6-9/h7H,2-6H2,1H3", "smiles": "O=C(N1CCCCC1C)CCl"}, {"compound_id": 3258418, "pref_name": "SODIUM [[4-ANILINO-9,10-DIHYDRO-1-HYDROXY-9,10-DIOXO-2-ANTHRYL]AMINO]BENZENESULPHONATE", "inchikey": "WZDYIIIEAXZWKA-UHFFFAOYSA-M", "inchi": "InChI=1/C26H18N2O6S.Na/c29-24-16-10-4-5-11-17(16)25(30)23-22(24)19(27-15-8-2-1-3-9-15)14-20(26(23)31)28-18-12-6-7-13-21(18)35(32,33)34;/h1-14,27-28,31H,(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC(NC=4C=CC=CC4S(=O)(=O)[O-])=C(O)C13)NC=5C=CC=CC5"}, {"compound_id": 3226895, "pref_name": "1-NAPHTHYL GLUCURONIDE", "inchikey": "KEQWBZWOGRCILF-JHZZJYKESA-N", "inchi": "InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1", "smiles": "c1ccc2c(c1)cccc2O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3252041, "pref_name": "PIPRADROL", "inchikey": "XSWHNYGMWWVAIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2", "smiles": "c1ccc(cc1)C(c2ccccc2)(C3CCCCN3)O"}, {"compound_id": 3219675, "pref_name": "LUBAZODONE", "inchikey": "HTODIQZHVCHVGM-JTQLQIEISA-N", "inchi": "InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1", "smiles": "Fc1ccc(OC[C@@H]2CNCCO2)c2c1CCC2"}, {"compound_id": 3213652, "pref_name": "ELACRIDAR", "inchikey": "OSFCMRGOZNQUSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)", "smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2"}, {"compound_id": 3242347, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81-HEPTACOSAOXATRIOCTACONTANE-1,83-DIOL", "inchikey": "CZPYBWSSNRMMCN-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 3223100, "pref_name": "2-(2-BUTOXYETHOXY)ETHYL ACRYLATE", "inchikey": "KEVOENGLLAAIKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-3-5-6-13-7-8-14-9-10-15-11(12)4-2/h4H,2-3,5-10H2,1H3", "smiles": "CCCCOCCOCCOC(=O)C=C"}, {"compound_id": 3220877, "pref_name": "BENZENE, 1-BROMO-4-NITRO-", "inchikey": "ZDFBKZUDCQQKAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1ccc(Br)cc1"}, {"compound_id": 3219067, "pref_name": "AMIDOGEN, 9H-CARBAZOL-9-YL(2,4,6-TRINITROPHENYL)-", "inchikey": "FRLJBDXFYGRMJG-UHFFFAOYSA-N", "inchi": "InChI=1/C18H11N5O6/c24-21(25)11-9-16(22(26)27)18(17(10-11)23(28)29)19-20-14-7-3-1-5-12(14)13-6-2-4-8-15(13)20/h1-10,19H", "smiles": "O=N(=O)C=1C=C(C(NN2C=3C=CC=CC3C=4C=CC=CC42)=C(C1)N(=O)=O)N(=O)=O"}, {"compound_id": 3233139, "pref_name": "2-[[BIS(4-FLUOROPHENYL)METHYL]AMINO]ETHANOL", "inchikey": "YWZXYBOYTASOSM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15F2NO/c16-13-5-1-11(2-6-13)15(18-9-10-19)12-3-7-14(17)8-4-12/h1-8,15,18-19H,9-10H2", "smiles": "FC1=CC=C(C=C1)C(NCCO)C2=CC=C(F)C=C2"}, {"compound_id": 2127534, "pref_name": "NICARDIPINE", "inchikey": "ZBBHBTPTTSWHBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1"}, {"compound_id": 3220525, "pref_name": "BIS(HYDROXYLAMMONIUM) SULPHATE", "inchikey": "VGYYSIDKAKXZEE-UHFFFAOYSA-L", "inchi": "InChI=1/2H4NO.H2O4S/c2*1-2;1-5(2,3)4/h2*2H,1H3;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "[NH3+]O.[NH3+]O.[O-]S(=O)(=O)[O-]"}, {"compound_id": 3450078, "pref_name": "5-[[4-(4-FLUOROPHENYLACETOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "BJYWWOXIGORLMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN2O3S/c19-13-5-1-12(2-6-13)10-16(22)24-14-7-3-11(4-8-14)9-15-17(23)21-18(25)20-15/h1-8,15H,9-10H2,(H2,20,21,23,25)", "smiles": "Fc1ccc(CC(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2)cc1"}, {"compound_id": 3444552, "pref_name": "2-[(3-CHLOROBENZYL)THIO]-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE", "inchikey": "OWMHOLBPGJETSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN3O3S2/c14-9-3-1-2-8(6-9)7-21-13-16-15-12(22-13)10-4-5-11(20-10)17(18)19/h1-6H,7H2", "smiles": "[O-][N+](=O)c1oc(cc1)c2nnc(SCc3cccc(Cl)c3)s2"}, {"compound_id": 3202105, "pref_name": "3-(3-FLUORO-4-METHOXYPHENYL)PROPIONIC ACID", "inchikey": "KBFWVRMLCVYIRL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11FO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)", "smiles": "O=C(O)CCC1=CC=C(OC)C(F)=C1"}, {"compound_id": 3207242, "pref_name": "8-BROMOXANTHINE", "inchikey": "ZFQWSCZYQLPFFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3BrN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H3,7,8,9,10,11,12)", "smiles": "Brc1nc2c([nH]1)[nH]c(=O)[nH]c2=O"}, {"compound_id": 3433303, "pref_name": "5-AMINO-7-(2-BROMO-4-FLUORO-5-METHYLPHENYL)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "HJILPCDBVQBHJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17BrClFN6O2/c1-11-6-13(15(22)7-16(11)24)18-14(8-25)20(26)29-5-4-28(21(29)19(18)30(31)32)10-12-2-3-17(23)27-9-12/h2-3,6-7,9,18H,4-5,10,26H2,1H3", "smiles": "Cc1cc(C2C(=C(N)N3CCN(Cc4ccc(Cl)nc4)C3=C2[N+](=O)[O-])C#N)c(Br)cc1F"}, {"compound_id": 3210545, "pref_name": "BENZENAMINE, 5-CHLORO-2-METHOXY-", "inchikey": "WBSMIPLNPSCJFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClNO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,9H2,1H3", "smiles": "COc1ccc(Cl)cc1N"}, {"compound_id": 2126467, "pref_name": "DIEPALRESTAT CHOLINE", "inchikey": "WKSNHZZSMLFYFI-UROVXFGGSA-M", "inchi": "InChI=1S/2C15H13NO3S2.C5H14NO/c2*1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12;1-6(2,3)4-5-7/h2*2-8H,9H2,1H3,(H,17,18);7H,4-5H2,1-3H3/q;;+1/p-1/b2*10-7+,12-8-;", "smiles": "CC(/C=C1\\SC(=S)N(CC(=O)O)C1=O)=C\\c1ccccc1.CC(/C=C1\\SC(=S)N(CC(=O)[O-])C1=O)=C\\c1ccccc1.C[N+](C)(C)CCO"}, {"compound_id": 3437500, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(4-METHYLPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "SGHYMWTXSRLBEY-QNEJGDQOSA-N", "inchi": "InChI=1S/C29H27ClN4O2/c1-20-8-12-23(13-9-20)31-32-28-26(21-10-14-25(36-2)15-11-21)19-27(35)34(24-7-5-6-22(30)18-24)29(28)33-16-3-4-17-33/h5-15,18-19H,3-4,16-17H2,1-2H3/b32-31+", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2N=Nc3ccc(C)cc3)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3433316, "pref_name": "5-METHYL-4-(3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOL-6-YL)-3-PHENYLISOXAZOLE", "inchikey": "LRWHKKYVUGUHHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N7OS2/c1-8-13(26-22-17-8)14-18-19-16-23(14)20-15(25-16)11-9(2)24-21-12(11)10-6-4-3-5-7-10/h3-7,16,19H,1-2H3", "smiles": "Cc1onc(c2ccccc2)c1C3=NN4C(NN=C4c5snnc5C)S3"}, {"compound_id": 3214198, "pref_name": "3-ACETYLBENZONITRILE", "inchikey": "SBCFGFDAZCTSRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3", "smiles": "CC(=O)c1cccc(c1)C#N"}, {"compound_id": 3207220, "pref_name": "BENZOIC ACID, 4-(BUTYLAMINO)-, ETHYL ESTER", "inchikey": "GTXRSQYDLPYYNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-3-5-10-14-12-8-6-11(7-9-12)13(15)16-4-2/h6-9,14H,3-5,10H2,1-2H3", "smiles": "CCCCNc1ccc(cc1)C(=O)OCC"}, {"compound_id": 3221913, "pref_name": "PHENYLCARBYLAMINE CHLORIDE", "inchikey": "TTWWZVGVBRPHLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2N/c8-7(9)10-6-4-2-1-3-5-6/h1-5H", "smiles": "ClC(=Nc1ccccc1)Cl"}, {"compound_id": 3224551, "pref_name": "P-TERT-BUTOXYBENZALDEHYDE", "inchikey": "VWSFZYXXQDKXKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-8H,1-3H3", "smiles": "CC(C)(C)Oc1ccc(C=O)cc1"}, {"compound_id": 3456482, "pref_name": "(3AR,4S,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 2-(NAPHTHALEN-1-YL)ACETATE", "inchikey": "MPIDUNOHMLTMQF-SRWWWFMASA-N", "inchi": "InChI=1S/C35H34O9/c1-38-26-16-23-24(17-27(26)39-2)33(44-30(36)15-20-11-8-10-19-9-6-7-12-22(19)20)25-18-43-35(37)32(25)31(23)21-13-28(40-3)34(42-5)29(14-21)41-4/h6-14,16-17,25,31-33H,15,18H2,1-5H3/t25-,31+,32-,33+/m0/s1", "smiles": "COc1cc2[C@@H](OC(=O)Cc3cccc4ccccc34)[C@H]5COC(=O)[C@@H]5[C@H](c6cc(OC)c(OC)c(OC)c6)c2cc1OC"}, {"compound_id": 3451426, "pref_name": "2-(2-FLUORO-4-BIPHENYLYL)-N-[2-(4-NITROPHENYL)-4-OXO-1,3-THIAZOLIDINE-3-YL]PROPANAMIDE", "inchikey": "FEPGGAGLTYILJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20FN3O4S/c1-15(18-9-12-20(21(25)13-18)16-5-3-2-4-6-16)23(30)26-27-22(29)14-33-24(27)17-7-10-19(11-8-17)28(31)32/h2-13,15,24H,14H2,1H3,(H,26,30)", "smiles": "CC(C(=O)NN1C(SCC1=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(c(F)c3)c4ccccc4"}, {"compound_id": 3206382, "pref_name": "LEUCOPTERIN", "inchikey": "SFLOGVVDXPCWGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)", "smiles": "Nc1nc(=O)c2c([nH]1)[nH]c(=O)c(=O)[nH]2"}, {"compound_id": 3231565, "pref_name": "ACETAMIDE, N-(3-AMINO-2-HYDROXY-5-NITROPHENYL)-", "inchikey": "JBYMSNCIQHSWOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O4/c1-4(12)10-7-3-5(11(14)15)2-6(9)8(7)13/h2-3,13H,9H2,1H3,(H,10,12)", "smiles": "CC(=O)Nc1c(O)c(N)cc(c1)[N+](=O)[O-]"}, {"compound_id": 3211815, "pref_name": "1-[(2-HYDROXYETHYL)AMINO]PROPAN-2-OL", "inchikey": "GBAXGHVGQJHFQL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3", "smiles": "OCCNCC(O)C"}, {"compound_id": 2319915, "pref_name": "2-FLUOROFUCOSE", "inchikey": "SQTFKIKSQNCWGJ-KCDKBNATSA-N", "inchi": "InChI=1S/C6H11FO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,1H3/t3-,4+,5+,6-/m0/s1", "smiles": "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](F)C=O"}, {"compound_id": 3242527, "pref_name": "2,3,3',4,5'-PENTACHLOROBIPHENYL", "inchikey": "MPCDNZSLJWJDNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-7-3-6(4-8(14)5-7)9-1-2-10(15)12(17)11(9)16/h1-5H", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1"}, {"compound_id": 3230325, "pref_name": "HENICOSAPENTAENE", "inchikey": "FPXCJLDGCPZYBW-UHFFFAOYSA-N", "inchi": "InChI=1/C21H34/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3,5,7,9,11,13,15,17,19H,1,4,6,8,10,12,14,16,18,20-21H2,2H3", "smiles": "C=CC=CC=CC=CC=CCCCCCCCCCCC"}, {"compound_id": 3209403, "pref_name": "(Z)-1-(1-ETHOXYETHOXY)HEX-3-ENE", "inchikey": "PAEBAEDUARAOSG-SREVYHEPSA-N", "inchi": "InChI=1/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3", "smiles": "CCOC(C)OCCC=C/CC"}, {"compound_id": 2319985, "pref_name": "FRAMYCETIN", "inchikey": "PGBHMTALBVVCIT-VCIWKGPPSA-N", "inchi": "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1", "smiles": "NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O"}, {"compound_id": 3248335, "pref_name": "ANTIMONY(3+) TRIPROPAN-2-OLATE", "inchikey": "JTTKGGYPHWBQCO-UHFFFAOYSA-N", "inchi": "InChI=1/3C3H7O.Sb.3H/c3*1-3(2)4;;;;/h3*3H,1-2H3;;;;/q3*-1;+3;;;/r3C3H7O.H3Sb/c3*1-3(2)4;/h3*3H,1-2H3;1H3/q3*-1;+3", "smiles": "[SbH3+3].CC(C)[O-].CC(C)[O-].CC(C)[O-]"}, {"compound_id": 3202627, "pref_name": "1-PROPANONE, 1-(2,4-DIMETHYL-3-CYCLOHEXEN-1-YL)-2,2-DIMETHYL-", "inchikey": "ALXMEIMLYKTBHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-9-6-7-11(10(2)8-9)12(14)13(3,4)5/h8,10-11H,6-7H2,1-5H3", "smiles": "CC1C=C(C)CCC1C(=O)C(C)(C)C"}, {"compound_id": 3214549, "pref_name": "A,2,2,6-TETRAMETHYLCYCLOHEXANEPROPANOL, MONOMETHYL DERIVATIVE", "inchikey": "SHCTYLXMPITNTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O/c1-11-7-6-9-13(3,4)14(11,5)10-8-12(2)15/h11-12,15H,6-10H2,1-5H3", "smiles": "CC(O)CCC1(C)C(C)CCCC1(C)C"}, {"compound_id": 3447565, "pref_name": "2-(2-CHLOROACETAMIDO)-3-(FURAN-2-YL)-N-(5-NITROTHIAZOL-2-YL)-PROPANAMIDE", "inchikey": "SFPKZVJXRXJHNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClN4O5S/c13-5-9(18)15-8(4-7-2-1-3-22-7)11(19)16-12-14-6-10(23-12)17(20)21/h1-3,6,8H,4-5H2,(H,15,18)(H,14,16,19)", "smiles": "[O-][N+](=O)c1cnc(NC(=O)C(Cc2occc2)NC(=O)CCl)s1"}, {"compound_id": 3201986, "pref_name": "2-PROPENOIC ACID, 3-(TRIMETHOXYSILYL)PROPYL ESTER", "smiles": "CO[Si](CCCOC(=O)C=C)(OC)OC"}, {"compound_id": 3207355, "pref_name": "DIOCTADECYL PHTHALATE", "inchikey": "MQKMBXOZOISLIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47-43(45)41-37-33-34-38-42(41)44(46)48-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32,35-36,39-40H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3231167, "pref_name": "TIPROPIDIL", "inchikey": "ZAPDURRCHSKKKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35NO2S/c1-4-5-6-7-8-9-14-21-15-18(22)16-23-19-10-12-20(13-11-19)24-17(2)3/h10-13,17-18,21-22H,4-9,14-16H2,1-3H3", "smiles": "CCCCCCCCNCC(O)COc1ccc(SC(C)C)cc1"}, {"compound_id": 3246597, "pref_name": "BENZOYL CHLORIDE", "inchikey": "PASDCCFISLVPSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H", "smiles": "ClC(=O)c1ccccc1"}, {"compound_id": 3228795, "pref_name": "ACETONE AZINE", "inchikey": "PFLUPZGCTVGDLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2/c1-5(2)7-8-6(3)4/h1-4H3", "smiles": "CC(=NN=C(C)C)C"}, {"compound_id": 3447820, "pref_name": "2-(4-FLUOROPHENYL)-3-(1H-1,2,4-TRIAZOL-1-YL)-1-(TRIMETHYLSILYL)PENTAN-2-OL", "inchikey": "QRIBOHUPZDAUGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24FN3OSi/c1-5-15(20-12-18-11-19-20)16(21,10-22(2,3)4)13-6-8-14(17)9-7-13/h6-9,11-12,15,21H,5,10H2,1-4H3", "smiles": "CCC(n1cncn1)C(O)(C[Si](C)(C)C)c2ccc(F)cc2"}, {"compound_id": 3225816, "pref_name": "1-CHLORO-2-(DICHLOROMETHYL)-3-FLUOROBENZENE", "inchikey": "LQIXIKRJISFVEC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4Cl3F/c8-4-2-1-3-5(11)6(4)7(9)10/h1-3,7H", "smiles": "FC1=CC=CC(Cl)=C1C(Cl)Cl"}, {"compound_id": 3260205, "pref_name": "3-(3-TERT-BUTYL-4-HYDROXYPHENYL)PROPANOIC ACID", "inchikey": "FZQRSWHPNZTNQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-13(2,3)10-8-9(4-6-11(10)14)5-7-12(15)16/h4,6,8,14H,5,7H2,1-3H3,(H,15,16)", "smiles": "CC(C)(C)c1cc(CCC(O)=O)ccc1O"}, {"compound_id": 3459321, "pref_name": "N-METHYL-N-(4-METHYLPHENETHYL)-2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-5-YL)ETHANAMINE TRIHYDROBROMIDE", "inchikey": "CPOFMOHPTHHVCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34N4S.3BrH/c1-4-11-25-14-16-26(17-15-25)22-23-18-21(27-22)10-13-24(3)12-9-20-7-5-19(2)6-8-20;;;/h5-8,18H,4,9-17H2,1-3H3;3*1H", "smiles": "Br.Br.Br.CCCN1CCN(CC1)c2ncc(CCN(C)CCc3ccc(C)cc3)s2"}, {"compound_id": 3455698, "pref_name": "ISOCOCHLIOQUINONE A", "inchikey": "CQQWSAMDCPJWPC-FHAXAJMQSA-N", "inchi": "InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,25,27,32-33,35H,9-13H2,1-8H3/t15-,16-,20+,21+,25+,27+,29-,30+/m0/s1", "smiles": "CC[C@H](C)[C@@H](OC(=O)C)[C@@H](C)c1cc(O)c2C(=O)[C@H]3[C@@](C)(CC[C@H]4O[C@H](CC[C@]34C)C(C)(C)O)Oc2c1O"}, {"compound_id": 3212681, "pref_name": "(2,2-DIETHOXYETHYL)DIMETHYLAMINE", "inchikey": "SSFAUOAQOOISRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO2/c1-5-10-8(11-6-2)7-9(3)4/h8H,5-7H2,1-4H3", "smiles": "CCOC(CN(C)C)OCC"}, {"compound_id": 3456799, "pref_name": "2-METHOXY-5-METHYL-5-M-TOLYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "YSEASKVBJUDFPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16NO2PS/c1-9-5-4-6-10(7-9)11(2)8-12-15(16,13-3)14-11/h4-7H,8H2,1-3H3,(H,12,16)", "smiles": "COP1(=S)NCC(C)(O1)c2cccc(C)c2"}, {"compound_id": 3434231, "pref_name": "T-MUUROLOL", "inchikey": "LHYHMMRYTDARSZ-AJNGGQMLSA-N", "inchi": "InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@](C)(O)[C@H]2CCC(=C[C@@H]12)C"}, {"compound_id": 3203171, "pref_name": "HEXESTROL DIBUTYRATE", "inchikey": "JTBPVVVYALFNNO-PSWAGMNNSA-N", "inchi": "InChI=1/C26H34O4/c1-5-9-25(27)29-21-15-11-19(12-16-21)23(7-3)24(8-4)20-13-17-22(18-14-20)30-26(28)10-6-2/h11-18,23-24H,5-10H2,1-4H3", "smiles": "O=C(OC1=CC=C(C=C1)C(CC)C(C2=CC=C(OC(=O)CCC)C=C2)CC)CCC"}, {"compound_id": 3456773, "pref_name": "O,O'-DIMETHYL ALPHA-(2,4,5-TRICHLOROPHENOXYACETOXY)-ALPHA-(FURAN-2-YL)-METHYLPHOSPHONATE", "inchikey": "ZNAMUMOTWJTYAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl3O7P/c1-21-26(20,22-2)15(12-4-3-5-23-12)25-14(19)8-24-13-7-10(17)9(16)6-11(13)18/h3-7,15H,8H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cc(Cl)c(Cl)cc1Cl)c2occc2"}, {"compound_id": 3243853, "pref_name": "TRIETHYLENE GLYCOL BIS(2-ETHYLHEXANOATE)", "inchikey": "FRQDZJMEHSJOPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3", "smiles": "CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC"}, {"compound_id": 3197995, "pref_name": "2'-(OXIRANYLMETHOXY)-3-PHENYLPROPIOPHENONE", "inchikey": "AUZMQKJKLUZHBY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18O3/c19-17(11-10-14-6-2-1-3-7-14)16-8-4-5-9-18(16)21-13-15-12-20-15/h1-9,15H,10-13H2", "smiles": "O=C(C=1C=CC=CC1OCC2OC2)CCC=3C=CC=CC3"}, {"compound_id": 3435056, "pref_name": "2-HYDROXY-N-PHENYLCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "DCTLHAAFRHEGHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3S/c14-11-8-4-5-9-12(11)17(15,16)13-10-6-2-1-3-7-10/h1-3,6-7,11-14H,4-5,8-9H2", "smiles": "OC1CCCCC1S(=O)(=O)Nc2ccccc2"}, {"compound_id": 3198560, "pref_name": "2-(BUTYLTHIO)DODECANOIC ACID", "inchikey": "COPIFQGFBVOZOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O2S/c1-3-5-7-8-9-10-11-12-13-15(16(17)18)19-14-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)", "smiles": "O=C(O)C(SCCCC)CCCCCCCCCC"}, {"compound_id": 3455266, "pref_name": "6-METHYL-3-(3-METHYLBENZYLOXY)-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "HTPHFTJHDHOXRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O/c1-13-5-3-6-15(9-13)12-26-19-18(10-14(2)24-25-19)16-7-4-8-17(11-16)20(21,22)23/h3-11H,12H2,1-2H3", "smiles": "Cc1cccc(COc2nnc(C)cc2c3cccc(c3)C(F)(F)F)c1"}, {"compound_id": 3251707, "pref_name": "PINOXEPIN", "inchikey": "RAAHIUIRJUOMAU-MPUCSWFWSA-N", "inchi": "InChI=1S/C23H27ClN2O2/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4-8,16,27H,3,9-15,17H2/b21-6-", "smiles": "OCCN1CCN(CCC=C/2c3ccccc3COc4ccc(Cl)cc24)CC1"}, {"compound_id": 3253401, "pref_name": "4,4',4''-[(2-METHOXY-4,6-DIMETHYLBENZENE-1,3,5-TRIYL)TRIS(METHYLENE)]TRIS[2,6-DI-TERT-BUTYLPHENOL]", "inchikey": "QDSWELIUCPGYMD-UHFFFAOYSA-N", "inchi": "InChI=1/C54H78O4/c1-31-36(22-33-25-39(49(3,4)5)45(55)40(26-33)50(6,7)8)32(2)38(24-35-29-43(53(15,16)17)47(57)44(30-35)54(18,19)20)48(58-21)37(31)23-34-27-41(51(9,10)11)46(56)42(28-34)52(12,13)14/h25-30,55-57H,22-24H2,1-21H3", "smiles": "OC=1C(=CC(=CC1C(C)(C)C)CC=2C(OC)=C(C(=C(C2C)CC=3C=C(C(O)=C(C3)C(C)(C)C)C(C)(C)C)C)CC=4C=C(C(O)=C(C4)C(C)(C)C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3459643, "pref_name": "12-(3-(N,N-DIMETHYLAMINO)PROPYL)-12(H)-PYRIDO[2,4-E]QUINO[3,4-B][1,4]THIAZINE", "inchikey": "DTRJJUHICNSIKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4S/c1-22(2)11-6-12-23-16-9-5-10-20-19(16)24-17-13-21-15-8-4-3-7-14(15)18(17)23/h3-5,7-10,13H,6,11-12H2,1-2H3", "smiles": "CN(C)CCCN1c2cccnc2Sc3cnc4ccccc4c13"}, {"compound_id": 3247504, "pref_name": "4-METHYL-2-PROPYLPYRIDINE", "inchikey": "VUGBOWJFXQYHBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-3-4-9-7-8(2)5-6-10-9/h5-7H,3-4H2,1-2H3", "smiles": "CCCc1nccc(C)c1"}, {"compound_id": 3228853, "pref_name": "PIPERIDINE-1-PROPANESULPHONIC ACID", "inchikey": "ALDBKVFJKDDXNP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-8H2,(H,10,11,12)", "smiles": "O=S(=O)(O)CCCN1CCCCC1"}, {"compound_id": 3459109, "pref_name": "2-(4-CHLOROBENZYLTHIO)-3-MORPHOLINONAPHTHALENE-1,4-DIONE", "inchikey": "NJWFREHNXCSYRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClNO3S/c22-15-7-5-14(6-8-15)13-27-21-18(23-9-11-26-12-10-23)19(24)16-3-1-2-4-17(16)20(21)25/h1-8H,9-13H2", "smiles": "Clc1ccc(CSC2=C(N3CCOCC3)C(=O)c4ccccc4C2=O)cc1"}, {"compound_id": 3221976, "pref_name": "(3,4-DICHLOROBENZYL)DIMETHYLTETRADECYLAMMONIUM CHLORIDE", "inchikey": "FXDFJQRWOQTUJP-UHFFFAOYSA-M", "inchi": "InChI=1/C23H40Cl2N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-26(2,3)20-21-16-17-22(24)23(25)19-21;/h16-17,19H,4-15,18,20H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC1=CC=C(C=C1Cl)C[N+](C)(C)CCCCCCCCCCCCCC"}, {"compound_id": 3242271, "pref_name": "[[(NAPHTHYLMETHYLENE)AMINO]SULPHONYL]ACETIC ACID", "inchikey": "JZKYSWRJGPWVDK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11NO4S/c15-13(16)9-19(17,18)14-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-8H,9H2,(H,15,16)", "smiles": "O=C(O)CS(=O)(=O)N=CC1=CC=CC=2C=CC=CC12"}, {"compound_id": 3222195, "pref_name": "4-[(4-CHLORO-2-METHYLPHENYL)AZO]-N-(DIMETHYLPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "MPUHUEDCHKWURA-UHFFFAOYSA-N", "inchi": "InChI=1/C26H22ClN3O2/c1-15-7-6-10-23(17(15)3)28-26(32)21-14-18-8-4-5-9-20(18)24(25(21)31)30-29-22-12-11-19(27)13-16(22)2/h4-14,31H,1-3H3,(H,28,32)", "smiles": "O=C(NC1=CC=CC(=C1C)C)C2=CC=3C=CC=CC3C(N=NC4=CC=C(Cl)C=C4C)=C2O"}, {"compound_id": 3218811, "pref_name": "5'-CYTIDYLIC ACID", "inchikey": "IERHLVCPSMICTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)", "smiles": "Nc1ccn(C2OC(COP(O)(O)=O)C(O)C2O)c(=O)n1"}, {"compound_id": 3431525, "pref_name": "2-(4-((S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)PHENOXY)-3-(CYCLOPROPYLAMINO)-3-OXOPROPANOIC ACID", "inchikey": "DMGOTRJCWDJSQX-CHQVSRGASA-N", "inchi": "InChI=1S/C32H41N3O11/c1-32(2,3)46-31(42)35-22(18-19-10-14-21(15-11-19)45-26(29(39)40)28(38)34-20-12-13-20)27(37)33-16-5-6-17-44-24-9-7-8-23(36)25(24)30(41)43-4/h7-11,14-15,20,22,26,36H,5-6,12-13,16-18H2,1-4H3,(H,33,37)(H,34,38)(H,35,42)(H,39,40)/t22-,26?/m0/s1", "smiles": "COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C(=O)O)C(=O)NC3CC3)cc2)NC(=O)OC(C)(C)C"}, {"compound_id": 3240199, "pref_name": "(Z)-9-OCTADECENYL DIHYDROGEN 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE", "inchikey": "QPXDCWRAUMXWMG-KTKRTIGZSA-N", "inchi": "InChI=1/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(27)20-24(30,23(28)29)19-21(25)26/h9-10,30H,2-8,11-20H2,1H3,(H,25,26)(H,28,29)", "smiles": "O=C(O)CC(O)(C(=O)O)CC(=O)OCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3237255, "pref_name": "POTASSIUM SODIUM 6-(ACETYLAMINO)-3-[[2,5-DIMETHOXY-4-[[2-(SULPHONATOTHIO)ETHYL]SULPHONYL]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "DPSGNCQDSZOAKL-UHFFFAOYSA-L", "inchi": "InChI=1/C22H23N3O12S4.K.Na/c1-12(26)23-14-5-4-13-8-20(40(30,31)32)21(22(27)15(13)9-14)25-24-16-10-18(37-3)19(11-17(16)36-2)39(28,29)7-6-38-41(33,34)35;;/h4-5,8-11,27H,6-7H2,1-3H3,(H,23,26)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[K+].O=C(NC=1C=CC2=CC(=C(N=NC=3C=C(OC)C(=CC3OC)S(=O)(=O)CCSS(=O)(=O)[O-])C(O)=C2C1)S(=O)(=O)[O-])C"}, {"compound_id": 3236565, "pref_name": "BENZENESULFONAMIDE, 4-HYDROXY-3-NITRO-", "inchikey": "SXSOYEBKXCZKDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O5S/c7-14(12,13)4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,(H2,7,12,13)", "smiles": "NS(=O)(=O)c1cc(c(O)cc1)[N+](=O)[O-]"}, {"compound_id": 2124116, "pref_name": "GLYCEROL PHENYLBUTYRATE", "inchikey": "ZSDBFLMJVAGKOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2", "smiles": "O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1"}, {"compound_id": 3234415, "pref_name": "2,3-DIHYDRO-3-METHYL-2-(3-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)BENZOTHIAZOLE", "inchikey": "JEEADTZIVQECKP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14N2S2/c1-17-11-7-3-5-9-13(11)19-15(17)16-18(2)12-8-4-6-10-14(12)20-16/h3-10H,1-2H3", "smiles": "S1C=2C=CC=CC2N(C1=C3SC=4C=CC=CC4N3C)C"}, {"compound_id": 3234223, "pref_name": "3,5-DIBROMO-2,2,6,6-TETRAMETHYL-4-PIPERIDONE HYDROBROMIDE", "inchikey": "VMHVSXXACDJVRL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15Br2NO.BrH/c1-8(2)6(10)5(13)7(11)9(3,4)12-8;/h6-7,12H,1-4H3;1H", "smiles": "Br.O=C1C(Br)C(NC(C)(C)C1Br)(C)C"}, {"compound_id": 3217599, "pref_name": "SILANE, (CHLOROMETHYL)TRIETHOXY-", "inchikey": "ZDOBWJOCPDIBRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H17ClO3Si/c1-4-9-12(7-8,10-5-2)11-6-3/h4-7H2,1-3H3", "smiles": "ClC[Si](OCC)(OCC)OCC"}, {"compound_id": 3200836, "pref_name": "2-BENZIMIDAZOLEPROPANOL", "inchikey": "CQFSGSFSOWEIGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O/c13-7-3-6-10-11-8-4-1-2-5-9(8)12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)", "smiles": "OCCCc1nc2c([nH]1)cccc2"}, {"compound_id": 3228213, "pref_name": "3-(3-CHLORO-4-(CHLORODIFLUOROMETHYL)THIOPHENYL)-1,1-DIMETHYLUREA", "inchikey": "YFEUKKUPOVGUIW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10Cl2F2N2OS/c1-16(2)9(17)15-6-3-4-8(7(11)5-6)18-10(12,13)14/h3-5H,1-2H3,(H,15,17)", "smiles": "O=C(NC1=CC=C(SC(F)(F)Cl)C(Cl)=C1)N(C)C"}, {"compound_id": 3217736, "pref_name": "O-ACETYLSERINE", "inchikey": "VZXPDPZARILFQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)", "smiles": "CC(=O)OCC(N)C(O)=O"}, {"compound_id": 3193754, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-4-[[3-[[(2-HYDROXYETHYL)AMINO]SULPHONYL]-4-METHYLPHENYL]AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "KGFQWQPBSFDQQE-UHFFFAOYSA-M", "inchi": "InChI=1/C23H21N3O8S2.Na/c1-12-6-7-13(10-17(12)35(30,31)25-8-9-27)26-16-11-18(36(32,33)34)21(24)20-19(16)22(28)14-4-2-3-5-15(14)23(20)29;/h2-7,10-11,25-27H,8-9,24H2,1H3,(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(C(=C4)S(=O)(=O)NCCO)C"}, {"compound_id": 3255597, "pref_name": "9-OCTADECENOIC ACID (9Z)-, ESTER WITH 2,2-DIMETHYL-1,3-PROPANEDIOL", "inchikey": "VVEKMBGQZPFARL-QXMHVHEDSA-N", "inchi": "InChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)26-21-23(2,3)20-24/h11-12,24H,4-10,13-21H2,1-3H3/b12-11-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OCC(C)(C)CO"}, {"compound_id": 3223838, "pref_name": "1,3-PROPANEDIOL, 2-[(2-AMINO-4-NITROPHENYL)AMINO]-", "inchikey": "NNVUKLWUEXAKSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O4/c10-8-3-7(12(15)16)1-2-9(8)11-6(4-13)5-14/h1-3,6,11,13-14H,4-5,10H2", "smiles": "Nc1cc(ccc1NC(CO)CO)[N+](=O)[O-]"}, {"compound_id": 3460860, "pref_name": "TERT-BUTYL(4R,7R,9S,10S,14R,17S)-9-HYDROXY-10-ISOBUTYL-4-ISOPROPYL-7,18-DIMETHYL-14-(2-(METHYLSULFONYL)ETHYL)-3,6,13,16-TETRAOXO-1-PHENYL-2,5,11,15-TETRAAZANONADECAN-17-YLCARBAMATE", "inchikey": "QEBUUXJKTCTVFE-GCUQHTCHSA-N", "inchi": "InChI=1S/C38H65N5O9S/c1-23(2)19-29(30(44)20-26(7)34(46)42-32(24(3)4)35(47)40-21-27-15-13-12-14-16-27)39-22-31(45)28(17-18-53(11,50)51)41-36(48)33(25(5)6)43-37(49)52-38(8,9)10/h12-16,23-26,28-30,32-33,39,44H,17-22H2,1-11H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)/t26-,28-,29+,30+,32-,33+/m1/s1", "smiles": "CC(C)C[C@H](NCC(=O)[C@@H](CCS(=O)(=O)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)NCc1ccccc1"}, {"compound_id": 3224049, "pref_name": "3,4-DICHLORO-A-METHYLBENZYL ALCOHOL", "inchikey": "VZTGSONNNMGQNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-5,11H,1H3", "smiles": "ClC1=CC=C(C=C1Cl)C(O)C"}, {"compound_id": 3458005, "pref_name": "5-((4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)AMINO)PYRAZINE-2-CARBOXYLIC ACID", "inchikey": "NGCARKSWZMEQAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4O3/c1-8-4-14(20)19-11-5-9(2-3-10(8)11)18-13-7-16-12(6-17-13)15(21)22/h2-7H,1H3,(H,17,18)(H,19,20)(H,21,22)", "smiles": "CC1=CC(=O)Nc2cc(Nc3cnc(cn3)C(=O)O)ccc12"}, {"compound_id": 3224507, "pref_name": "DICYCLOHEXYL DISULFIDE", "inchikey": "ODHAQPXNQDBHSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2", "smiles": "C1CCC(CC1)SSC1CCCCC1"}, {"compound_id": 3429526, "pref_name": "(S)-2-(5-(3-(4-(5,6-DIHYDRO-4H-CYCLOPENTA[D]THIAZOL-2-YL)PHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "ZPYXSSUHSIOZJR-IBGZPJMESA-N", "inchi": "InChI=1S/C26H27NO4S/c28-25(29)16-19-6-5-18-15-21(11-12-22(18)19)31-14-2-13-30-20-9-7-17(8-10-20)26-27-23-3-1-4-24(23)32-26/h7-12,15,19H,1-6,13-14,16H2,(H,28,29)/t19-/m0/s1", "smiles": "OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4nc5CCCc5s4)ccc12"}, {"compound_id": 3442386, "pref_name": "O,O-DIMETHYL(3-FLUOROPHENOXYACETOXY)(FURAN-2-YL)METHYLPHOSPHONATE", "inchikey": "FUTUOGNVZDUBLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16FO7P/c1-19-24(18,20-2)15(13-7-4-8-21-13)23-14(17)10-22-12-6-3-5-11(16)9-12/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(F)c1)c2occc2"}, {"compound_id": 3445847, "pref_name": "1-(4-FLUOROPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)UREA", "inchikey": "NLUUBWAFJHHICY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12FN3OS/c19-12-6-8-13(9-7-12)20-17(23)22-18-21-16-14-4-2-1-3-11(14)5-10-15(16)24-18/h1-10H,(H2,20,21,22,23)", "smiles": "Fc1ccc(NC(=O)Nc2nc3c(ccc4ccccc34)s2)cc1"}, {"compound_id": 3221994, "pref_name": "BENZENESULFONAMIDE, 4-[(5-CYANO-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXO-3-PYRIDINYL)AZO]-", "inchikey": "WVIPTGNFFZTKHS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11N5O4S/c1-7-10(6-14)12(19)16-13(20)11(7)18-17-8-2-4-9(5-3-8)23(15,21)22/h2-5H,1H3,(H2,15,21,22)(H2,16,19,20)", "smiles": "N#CC1=C(O)N=C(O)C(N=NC2=CC=C(C=C2)S(=O)(=O)N)=C1C"}, {"compound_id": 3259531, "pref_name": "ZINC BIS(DIETHYLDITHIOCARBAMATE)", "inchikey": "RKQOSDAEEGPRER-UHFFFAOYSA-L", "inchi": "InChI=1/2C5H11NS2.Zn/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-2", "smiles": "[Zn+2].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-]"}, {"compound_id": 3223127, "pref_name": "1,4-BENZENEDICARBOXALDEHYDE, 2,3,5,6-TETRAMETHYL-, DIOXIME", "inchikey": "SFEKTPODPIECNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2/c1-7-8(2)12(6-14-16)10(4)9(3)11(7)5-13-15/h5-6,13,15H,1-4H3/b11-5-,12-6-", "smiles": "Cc1c(C)c(=CN=O)c(C)c(C)c1=CNO"}, {"compound_id": 2125069, "pref_name": "PROCYCLIDINE HYDROCHLORIDE", "inchikey": "ZFSPFXJSEHCTTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO.ClH/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H", "smiles": "Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1"}, {"compound_id": 3208078, "pref_name": "RESPINOMYCIN D", "inchikey": "QYNAQIXCSIMIOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H70N2O22/c1-19-37(58)49(6,61)42(66-12)45(69-19)73-36-27-22(17-48(5,60)41(36)65-11)16-24-28(32(27)55)33(56)29-23(31(24)54)14-15-25-35(29)72-44-34(57)30(52(9)10)40(51(25,8)75-44)71-26-18-47(4,53(63)64)39(21(3)68-26)74-46-43(67-13)50(7,62)38(59)20(2)70-46/h14-16,19-21,26,30,34,36-46,55,57-62H,17-18H2,1-13H3", "smiles": "COC1C(OC(C)C(O)C1(C)O)OC2C(OC)C(C)(O)Cc3cc4C(=O)c5ccc6c(OC7OC6(C)C(OC8CC(C)(C(OC9OC(C)C(O)C(C)(O)C9OC)C(C)O8)[N+]([O-])=O)C(C7O)N(C)C)c5C(=O)c4c(O)c23"}, {"compound_id": 3208611, "pref_name": "3,3,4,4,5,5,6,6,7,7,7-UNDECAFLUOROHEPT-1-ENE", "inchikey": "QAFBNSWDAGQWLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F11/c1-2-3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h2H,1H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C"}, {"compound_id": 3257951, "pref_name": "5-HYDROXYDICLOFENAC", "inchikey": "VNQURRWYKFZKJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)", "smiles": "OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl"}, {"compound_id": 3242567, "pref_name": "BENZENESULFONIC ACID, 4-AMINO-3-METHYL-", "inchikey": "WQTCZINVPXJNEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)", "smiles": "Cc1c(N)ccc(c1)S(=O)(=O)O"}, {"compound_id": 3204005, "pref_name": "D-FUCOSE", "inchikey": "PNNNRSAQSRJVSB-DPYQTVNSSA-N", "inchi": "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3", "smiles": "C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O"}, {"compound_id": 3443865, "pref_name": "N'-(2-CHLOROBENZYLIDENE)-9-FLUORO-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-7-OXO-3,7-DIHYDRO-2H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-CARBOHYDRAZIDE", "inchikey": "WHUSPOAYVQCKEZ-KVSWJAHQSA-N", "inchi": "InChI=1S/C25H25ClFN5O3/c1-15-14-35-24-21-17(11-20(27)22(24)31-9-7-30(2)8-10-31)23(33)18(13-32(15)21)25(34)29-28-12-16-5-3-4-6-19(16)26/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,29,34)/b28-12+", "smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)N\\N=C\\c5ccccc5Cl"}, {"compound_id": 3435413, "pref_name": "ETHYL 2-((1H-1,2,4-TRIAZOL-3-YL)DISULFANYL)BENZOATE", "inchikey": "NLOBUILOBKPQFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O2S2/c1-2-16-10(15)8-5-3-4-6-9(8)17-18-11-12-7-13-14-11/h3-7H,2H2,1H3,(H,12,13,14)", "smiles": "CCOC(=O)c1ccccc1SSc2nc[nH]n2"}, {"compound_id": 2123350, "pref_name": "CEFEPIME HYDROCHLORIDE", "inchikey": "LRAJHPGSGBRUJN-OMIVUECESA-N", "inchi": "InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1.Cl.O.[Cl-]"}, {"compound_id": 3210249, "pref_name": "(-)-CORPAINE", "inchikey": "NVOAXRBBRLDXSC-VQTJNVASSA-N", "smiles": "CN1CCC2=CC(=C(C=C2[C@@]13[C@H](C4=C(C3=O)C=CC5=C4OCO5)O)O)OC"}, {"compound_id": 3436376, "pref_name": "4-(5-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)-7-METHOXYTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "NVJYZVAOTHYTLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N6O/c1-10-3-5-14-15(7-10)20-17(19-14)13-9-11-8-12(25-2)4-6-16(11)24-18(13)21-22-23-24/h3-9H,1-2H3,(H,19,20)", "smiles": "COc1ccc2c(c1)cc(c3nc4cc(C)ccc4[nH]3)c5nnnn25"}, {"compound_id": 3219038, "pref_name": "3,6-DIMETHYLCYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "YLGCZMOAYIGIPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-7-3-4-8(2)9(5-7)6-10/h3,6,8-9H,4-5H2,1-2H3", "smiles": "CC1CC=C(C)CC1C=O"}, {"compound_id": 3208159, "pref_name": "5-BROMOVANILLIN", "inchikey": "KLSHZDPXXKAHIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3", "smiles": "COc1cc(C=O)cc(Br)c1O"}, {"compound_id": 2125597, "pref_name": "VIDARABINE", "inchikey": "OIRDTQYFTABQOQ-UHTZMRCNSA-N", "inchi": "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O"}, {"compound_id": 3439384, "pref_name": "3-(MORPHOLINOMETHYL)-5,5-DIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "FJEONPZKBIRRAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O3/c24-18-20(16-7-3-1-4-8-16,17-9-5-2-6-10-17)21-19(25)23(18)15-22-11-13-26-14-12-22/h1-10H,11-15H2,(H,21,25)", "smiles": "O=C1NC(C(=O)N1CN2CCOCC2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3228755, "pref_name": "OCTADIENONE", "inchikey": "VWYBQOFZVSNDAW-WAYWQWQTSA-N", "inchi": "InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3/b6-5-", "smiles": "CCC=C/CC(=O)C=C"}, {"compound_id": 3432374, "pref_name": 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"InChI=1S/C13H9Cl3N4/c14-5-8-1-3-9(4-2-8)6-20-7-17-12-10(20)11(15)18-13(16)19-12/h1-4,7H,5-6H2", "smiles": "ClCc1ccc(Cn2cnc3nc(Cl)nc(Cl)c23)cc1"}, {"compound_id": 3231888, "pref_name": "METHANONE, (2-ETHYL-3-BENZOFURANYL)(4-METHOXYPHENYL)-", "inchikey": "TTXQKBMNVDJBPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O3/c1-3-15-17(14-6-4-5-7-16(14)21-15)18(19)12-8-10-13(20-2)11-9-12/h4-11H,3H2,1-2H3", "smiles": "CCc1c(C(=O)c2ccc(OC)cc2)c2c(o1)cccc2"}, {"compound_id": 3259593, "pref_name": "4-(1,1-DIMETHYLETHYL)BENZENE-1,2-DICARBONITRILE", "inchikey": "LOTMIRVNJTVTSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c1-12(2,3)11-5-4-9(7-13)10(6-11)8-14/h4-6H,1-3H3", "smiles": "CC(C)(C)c1ccc(C#N)c(c1)C#N"}, {"compound_id": 2324590, "pref_name": "SHETA-2", "inchikey": "FWWKIYPMUZVMQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O2S2/c1-19(2)12-20(3,4)27-17-10-7-14(11-16(17)19)22-18(26)21-13-5-8-15(9-6-13)23(24)25/h5-11H,12H2,1-4H3,(H2,21,22,26)", "smiles": "CC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2S1"}, {"compound_id": 3450285, "pref_name": "1-[2-(2,4-DIFLUOROBENZYLOXY)-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE", "inchikey": "FLPJYDZAPJNSTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2F2N2O/c19-13-2-4-15(16(20)7-13)18(9-24-6-5-23-11-24)25-10-12-1-3-14(21)8-17(12)22/h1-8,11,18H,9-10H2", "smiles": "Fc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(F)c1"}, {"compound_id": 3428750, "pref_name": "1-{3-[(4-BENZO[1,3]DIOXOL-5-YL-5-CARBAMOYL-2,6-DIMETHYL-1,4-DIHYDRO-PYRIDINE-3-CARBONYL)-AMINO]-PROPYL}-4-PHENYL-PIPERIDINE-4-CARBOXYLIC ACID ETHYL ESTER ", "inchikey": "RZKNQTFDVDQOIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H40N4O6/c1-4-41-32(40)33(24-9-6-5-7-10-24)13-17-37(18-14-33)16-8-15-35-31(39)28-22(3)36-21(2)27(30(34)38)29(28)23-11-12-25-26(19-23)43-20-42-25/h5-7,9-12,19,29,36H,4,8,13-18,20H2,1-3H3,(H2,34,38)(H,35,39)", "smiles": "CCOC(=O)C1(CCN(CCCNC(=O)C2=C(C)NC(=C(C2c3ccc4OCOc4c3)C(=O)N)C)CC1)c5ccccc5"}, {"compound_id": 3241395, "pref_name": "2-METHYLPIPERIDINE-1-PROPANOL", "inchikey": "JNSUUJLFWBSBME-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO/c1-9-5-2-3-6-10(9)7-4-8-11/h9,11H,2-8H2,1H3", "smiles": "OCCCN1CCCCC1C"}, {"compound_id": 3439933, "pref_name": "N-(2-HYDROXYETHYL)-N-METHYLSTEARAMIDE", "inchikey": "UOFPCDKBJJVSSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22(2)19-20-23/h23H,3-20H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(C)CCO"}, {"compound_id": 3205638, "pref_name": "SENECIONINE N-OXIDE", "inchikey": "PLGBHVNNYDZWGZ-GPUZEBNTSA-N", "inchi": "InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1", "smiles": "CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23"}, {"compound_id": 3238968, "pref_name": "ALPHA-CYANO-4-HYDROXY-3,5-DIIODOBENZYL ACETATE", "inchikey": "IXJCNATXMBKYKO-UHFFFAOYSA-N", "inchi": 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3213930, "pref_name": "2-HYDROXYPHENYLACETIC ACID", "inchikey": "CCVYRRGZDBSHFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)", "smiles": "C1=CC=C(C(=C1)CC(=O)O)O"}, {"compound_id": 3205528, "pref_name": "1,2-ETHANEDIAMINE, N-PHENYL-", "inchikey": "OCIDXARMXNJACB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2", "smiles": "NCCNc1ccccc1"}, {"compound_id": 3238684, "pref_name": "(Z)-1-(OCTADEC-9-ENYLAMINO)PROPAN-2-OL", "inchikey": "JDAFEOLQWJYXFH-KHPPLWFESA-N", "inchi": "InChI=1/C21H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21(2)23/h10-11,21-23H,3-9,12-20H2,1-2H3", "smiles": "OC(C)CNCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3243330, "pref_name": "ISOPROPYL 2,4-DIOXOVALERATE", "inchikey": "MTWDPRMKRJQPIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O4/c1-5(2)12-8(11)7(10)4-6(3)9/h5H,4H2,1-3H3", "smiles": "CC(C)OC(=O)C(=O)CC(=O)C"}, {"compound_id": 3234628, "pref_name": 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"InChI=1S/C26H23Cl2N5O5S/c1-15-6-8-19(9-7-15)39(36,37)38-14-18-13-22(33(32-18)24-21(28)5-4-10-30-24)26(35)31-23-16(2)11-17(27)12-20(23)25(34)29-3/h4-13H,14H2,1-3H3,(H,29,34)(H,31,35)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(COS(=O)(=O)c3ccc(C)cc3)nn2c4ncccc4Cl"}, {"compound_id": 3220135, "pref_name": "MONODIBUTYLAMINE PYROPHOSPHATE", "inchikey": "FWLZLRFPZLTBRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H21NO6P2/c1-3-5-7-9(8-6-4-2)16(10,11)15-17(12,13)14/h3-8H2,1-2H3,(H,10,11)(H2,12,13,14)", "smiles": "CCCCN(CCCC)P(=O)(O)OP(=O)(O)O"}, {"compound_id": 3256920, "pref_name": "5-METHYLPYRITHYLDIONE", "inchikey": "XKPCMDQOXCPRLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h6-7H,4-5H2,1-3H3", "smiles": "CCC1(CC)C(=O)NC=C(C)C1=O"}, {"compound_id": 2127253, "pref_name": "LUCERASTAT", "inchikey": "UQRORFVVSGFNRO-XFWSIPNHSA-N", "inchi": "InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9+,10-/m1/s1", "smiles": "CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO"}, {"compound_id": 3446279, "pref_name": "1-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZIN-2(4H)-YL)PHENYL)-3-(2-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "JMIFWETYDTZULI-SAPNQHFASA-N", "inchi": "InChI=1S/C27H23N3O4S/c1-18-27-26(22-9-5-7-11-25(22)35(32,33)29(27)2)28-30(18)21-15-12-19(13-16-21)23(31)17-14-20-8-4-6-10-24(20)34-3/h4-17H,1-3H3/b17-14+", "smiles": "COc1ccccc1\\C=C\\C(=O)c2ccc(cc2)n3nc4c5ccccc5S(=O)(=O)N(C)c4c3C"}, {"compound_id": 3259438, "pref_name": "BIS(1,1,2,2-TETRAHYDROPERFLUOROOCTYL) ETHER", "inchikey": "LMDVXEYWUKBXOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8F26O/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-43-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3437208, "pref_name": "6-CHLORO-1H-(BENZO[D]IMIDAZOL-2-YL) METHYL [(E)-2-(4-CHLORO-3-METHYLPHENYL)-1-ETHENYL] SULPHONE", "inchikey": "CCXKFGWQWUPCRS-LZYBPNLTSA-N", "inchi": "InChI=1S/C17H14Cl2N2O2S/c1-10-7-11(13(19)9-12(10)18)8-16(24(2,22)23)17-20-14-5-3-4-6-15(14)21-17/h3-9H,1-2H3,(H,20,21)/b16-8+", "smiles": "Cc1cc(\\C=C(/c2nc3ccccc3[nH]2)\\S(=O)(=O)C)c(Cl)cc1Cl"}, {"compound_id": 3427840, "pref_name": "2-THIOPHENENECARBOXALDEHYDE", "inchikey": "CNUDBTRUORMMPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H", "smiles": "O=Cc1cccs1"}, {"compound_id": 3232100, "pref_name": "SYN-DECHLORANE PLUS", "inchikey": "UGQQAJOWXNCOPY-MXYLTYEXSA-N", "inchi": "InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2/t5-,6+,7+,8-,13-,14+,15+,16-", "smiles": "C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl"}, {"compound_id": 3206019, "pref_name": "1-(2,4-XYLYL)BIGUANIDE", "inchikey": "NEOMBHNYODRTQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N5/c1-6-3-4-8(7(2)5-6)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)", "smiles": "Cc1cc(C)c(cc1)N=C(N)N=C(N)N"}, {"compound_id": 3244215, "pref_name": "\u00df-ETHYLIDENE-6-METHOXY-A,A-DIMETHYLNAPHTHALENE-2-PROPIONIC ACID", "inchikey": "ARMLYYXIJXARED-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h5-11H,1-4H3,(H,19,20)", "smiles": "O=C(O)C(C(=CC)C1=CC=C2C=C(OC)C=CC2=C1)(C)C"}, {"compound_id": 3448475, "pref_name": "(Z)-(4-(TRIFLUOROMETHOXY)PHENYL)(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "OVVWRFKVAHYYBM-COEJQBHMSA-N", "inchi": "InChI=1S/C22H16F6N2O3/c1-31-30-20(14-6-9-17(10-7-14)33-22(26,27)28)18-5-3-2-4-15(18)13-32-19-11-8-16(12-29-19)21(23,24)25/h2-12H,13H2,1H3/b30-20-", "smiles": "CO\\N=C(\\c1ccc(OC(F)(F)F)cc1)/c2ccccc2COc3ccc(cn3)C(F)(F)F"}, {"compound_id": 3243702, "pref_name": "2-CHLORO-6-METHOXYQUINOLINE", "inchikey": "ZFEJTYQUWRVCFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClNO/c1-13-8-3-4-9-7(6-8)2-5-10(11)12-9/h2-6H,1H3", "smiles": "COc1cc2ccc(Cl)nc2cc1"}, {"compound_id": 3200030, "pref_name": "4-TOLUENESULFONYLMETHYL ISOCYANIDE", "inchikey": "CFOAUYCPAUGDFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6,10H,7H2,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)C[N+]#[C-]"}, {"compound_id": 3427046, "pref_name": "N-(3,5-DICHLOROPYRIDIN-4-YL)-8-METHOXY-2-METHYLQUINOLINE-5-CARBOXAMIDE ", "inchikey": "QWJILALUSUNXBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl2N3O2/c1-9-3-4-10-11(5-6-14(24-2)15(10)21-9)17(23)22-16-12(18)7-20-8-13(16)19/h3-8H,1-2H3,(H,20,22,23)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3ccc(C)nc13"}, {"compound_id": 3198738, "pref_name": "1,3-BIS(3-NITROPHENOXY)BENZENE", "inchikey": "NYKPGQHPZCGOFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N2O6/c21-19(22)13-4-1-6-15(10-13)25-17-8-3-9-18(12-17)26-16-7-2-5-14(11-16)20(23)24/h1-12H", "smiles": "[O-][N+](=O)c1cc(Oc2cc(Oc3cc(ccc3)[N+](=O)[O-])ccc2)ccc1"}, {"compound_id": 3438606, "pref_name": "8-((5-(4-ALLYL-2-METHOXYPHENOXY)PENTYL)OXY)-2-METHYLQUINOLINE", "inchikey": "SBMNCLUAVSDZJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29NO3/c1-4-9-20-13-15-22(24(18-20)27-3)28-16-6-5-7-17-29-23-11-8-10-21-14-12-19(2)26-25(21)23/h4,8,10-15,18H,1,5-7,9,16-17H2,2-3H3", "smiles": "COc1cc(CC=C)ccc1OCCCCCOc2cccc3ccc(C)nc23"}, {"compound_id": 3244330, "pref_name": "METHYL 2,6-DIISOCYANATOHEXANOATE", "inchikey": "AYLRODJJLADBOB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2O4/c1-15-9(14)8(11-7-13)4-2-3-5-10-6-12/h8H,2-5H2,1H3", "smiles": "O=C=NCCCCC(N=C=O)C(=O)OC"}, {"compound_id": 3196572, "pref_name": "2,2'-THIOBIS(4,6-DI-SEC-PENTYLPHENOL)", "inchikey": "FLLOPEDWTVKHRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C32H50O2S/c1-9-13-21(5)25-17-27(23(7)15-11-3)31(33)29(19-25)35-30-20-26(22(6)14-10-2)18-28(32(30)34)24(8)16-12-4/h17-24,33-34H,9-16H2,1-8H3", "smiles": "OC1=C(SC=2C=C(C=C(C2O)C(C)CCC)C(C)CCC)C=C(C=C1C(C)CCC)C(C)CCC"}, {"compound_id": 3446301, "pref_name": "(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(3-BENZYL-1-(4-METHOXYPHENETHYL)UREIDO)-3-PHENYLPROPANAMIDE", "inchikey": "XOIWBTDXTBHQBW-KLFZCLAUSA-N", "inchi": "InChI=1S/C43H50N4O8/c1-43(2)54-39-38(52-28-32-17-11-6-12-18-32)37(53-41(39)55-43)34(26-36(44)48)46-40(49)35(25-30-13-7-4-8-14-30)47(24-23-29-19-21-33(51-3)22-20-29)42(50)45-27-31-15-9-5-10-16-31/h4-22,34-35,37-39,41H,23-28H2,1-3H3,(H2,44,48)(H,45,50)(H,46,49)/t34-,35-,37-,38+,39-,41-/m0/s1", "smiles": "COc1ccc(CCN([C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)N)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5)C(=O)NCc6ccccc6)cc1"}, {"compound_id": 3244439, "pref_name": "C11, 2 EO CARBOXYMETHYLATED ACID", "inchikey": "DBJNHWGJZJBULK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-18-12-13-19-14-15(16)17/h2-14H2,1H3,(H,16,17)", "smiles": "O=C(O)COCCOCCCCCCCCCCC"}, {"compound_id": 3436991, "pref_name": "2-AMINO-4-(2-(4-CHLOROPHENYL)-1H-INDOL-3-YL)-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "DIGZQFRVMMPDBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22ClN3O2/c1-26(2)11-19(31)23-20(12-26)32-25(29)17(13-28)21(23)22-16-5-3-4-6-18(16)30-24(22)14-7-9-15(27)10-8-14/h3-10,21,30H,11-12,29H2,1-2H3", "smiles": "CC1(C)CC2=C(C(C(=C(N)O2)C#N)c3c([nH]c4ccccc34)c5ccc(Cl)cc5)C(=O)C1"}, {"compound_id": 3214618, "pref_name": "FTORPROPAZINE", "inchikey": "KRMKBOUUDPUIDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24F3N3O2S/c23-22(24,25)16-5-6-20-18(15-16)28(17-3-1-2-4-19(17)31-20)21(30)7-8-26-9-11-27(12-10-26)13-14-29/h1-6,15,29H,7-14H2", "smiles": "OCCN1CCN(CC1)CCC(=O)N2c3ccccc3Sc4ccc(cc24)C(F)(F)F"}, {"compound_id": 3230459, "pref_name": "[(5-PHENYLPYRIDIN-2-YL)AMINO] HYDROGEN SULFATE", "inchikey": "ADCZAHJFXXSWIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O4S/c14-18(15,16)17-13-11-7-6-10(8-12-11)9-4-2-1-3-5-9/h1-8H,(H,12,13)(H,14,15,16)", "smiles": "c1ccc(cc1)c1ccc(nc1)NOS(=O)(=O)O"}, {"compound_id": 3448642, "pref_name": "3-DIETHOXYTHIOPHOSPHORYLAMIDO-2-[2,3,4,6-TETRA-O-ACETYL-BETA-D-GALACTOPYRANOSYL-(1->4)-2,3,6-TRI-O-ACETYL-BETA-D-GLUCOPYRANOSYL-1'-IMINO]THIAZOLIDINE-4-ONE", "inchikey": "DHSJRIXCJSNXKL-FRGJOBPBSA-N", "inchi": "InChI=1S/C33H48N3O19PS2/c1-10-46-56(57,47-11-2)35-36-24(44)14-58-33(36)34-31-29(51-20(8)42)27(49-18(6)40)26(23(53-31)13-45-16(4)38)55-32-30(52-21(9)43)28(50-19(7)41)25(48-17(5)39)22(54-32)12-15(3)37/h22-23,25-32H,10-14H2,1-9H3,(H,35,57)/b34-33+/t22-,23-,25+,26-,27+,28+,29-,30-,31-,32+/m1/s1", "smiles": "CCOP(=S)(NN1C(=O)CS/C/1=N/[C@@H]2O[C@H](COC(=O)C)[C@@H](O[C@@H]3O[C@H](CC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)OCC"}, {"compound_id": 3258552, "pref_name": "POTASSIUM CYANIDE", "inchikey": "NNFCIKHAZHQZJG-UHFFFAOYSA-N", "inchi": "InChI=1S/CN.K/c1-2;/q-1;+1", "smiles": "[K+].[C-]#N"}, {"compound_id": 2321850, "pref_name": "CENSAVUDINE", "inchikey": "OSYWBJSVKUFFSU-SKDRFNHKSA-N", "inchi": "InChI=1S/C12H12N2O4/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h1,4-6,9,15H,7H2,2H3,(H,13,16,17)/t9-,12+/m1/s1", "smiles": "C#C[C@@]1(CO)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1"}, {"compound_id": 3449224, "pref_name": "PHENYL 3-(4-HYDROXYPHENYL)ACRYLATE", "inchikey": "XJGDWYSZZPUQSL-DHZHZOJOSA-N", "inchi": "InChI=1S/C15H12O3/c16-13-9-6-12(7-10-13)8-11-15(17)18-14-4-2-1-3-5-14/h1-11,16H/b11-8+", "smiles": "Oc1ccc(\\C=C\\C(=O)Oc2ccccc2)cc1"}, {"compound_id": 3446466, "pref_name": "2-AMINO-4-(2-CHLORO-7-METHYLQUINOLIN-3-YL)-6-[(4-CHLOROPHENYL)SULFANYL]PYRIDINE-3,5-DICARBONITRILE", "inchikey": "IGGOHIMQAJVWAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13Cl2N5S/c1-12-2-3-13-9-16(21(25)29-19(13)8-12)20-17(10-26)22(28)30-23(18(20)11-27)31-15-6-4-14(24)5-7-15/h2-9H,1H3,(H2,28,30)", "smiles": "Cc1ccc2cc(c(Cl)nc2c1)c3c(C#N)c(N)nc(Sc4ccc(Cl)cc4)c3C#N"}, {"compound_id": 3237663, "pref_name": "TRICYCLOHEXYLBENZENE", "inchikey": "HSDRNVLRTNPRNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H36/c1-4-11-19(12-5-1)22-17-10-18-23(20-13-6-2-7-14-20)24(22)21-15-8-3-9-16-21/h10,17-21H,1-9,11-16H2", "smiles": "C1CCC(CC1)c1cccc(C2CCCCC2)c1C1CCCCC1"}, {"compound_id": 3229191, "pref_name": "KONINGININ A", "inchikey": "GBDGOAVPCDIMFE-VTMBPIDISA-N", "inchi": "InChI=1S/C16H28O4/c1-2-3-4-5-6-13-14-9-7-11-12(17)8-10-15(18)16(11,19-13)20-14/h11-15,17-18H,2-10H2,1H3/t11-,12-,13+,14+,15+,16-/m1/s1", "smiles": "CCCCCC[C@H]1[C@@H]2CC[C@@H]3[C@@H](CC[C@@H]([C@@]3(O2)O1)O)O"}, {"compound_id": 3432520, "pref_name": "FLUAZIFOP-P-BUTYL", "inchikey": "VAIZTNZGPYBOGF-CYBMUJFWSA-N", "inchi": "InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1", "smiles": "CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1"}, {"compound_id": 3256416, "pref_name": "AZIRIDINE-1-PROPIONIC ACID", "inchikey": "XIVXINZIDLMMRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO2/c7-5(8)1-2-6-3-4-6/h1-4H2,(H,7,8)", "smiles": "OC(=O)CCN1CC1"}, {"compound_id": 3227288, "pref_name": "1-(4-METHOXY-2-METHYLPHENYL)-6-(TRIFLUOROMETHOXY)-2,3-DIHYDROPYRROLO[3,2-C]QUINOLIN-4-AMINE", "inchikey": "XDTHJXLHKIVHAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3O2/c1-11-10-12(27-2)6-7-15(11)26-9-8-14-18(26)13-4-3-5-16(28-20(21,22)23)17(13)25-19(14)24/h3-7,10H,8-9H2,1-2H3,(H2,24,25)", "smiles": "Cc1cc(ccc1N1CCc2c1c1cccc(c1[nH]c2=N)OC(F)(F)F)OC"}, {"compound_id": 3205722, "pref_name": "N,N'-(2-CHLORO-5-METHYL-1,4-PHENYLENE)BIS(3-OXOBUTYRAMIDE)", "inchikey": "BXICAEQXJKTNSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN2O4/c1-8-4-13(18-15(22)6-10(3)20)11(16)7-12(8)17-14(21)5-9(2)19/h4,7H,5-6H2,1-3H3,(H,17,21)(H,18,22)", "smiles": "CC(=O)CC(=O)Nc1cc(Cl)c(NC(=O)CC(C)=O)cc1C"}, {"compound_id": 3215684, "pref_name": "(2,4,6-TRIMETHYLPHENYL)ACETIC ACID", "inchikey": "CQWMQAKKAHTCSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)", "smiles": "Cc1cc(C)c(CC(=O)O)c(C)c1"}, {"compound_id": 2122925, "pref_name": "ALLOPURINOL SODIUM", "inchikey": "PTJRZVJXXNYNLN-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H4N4O.Na/c10-5-3-1-8-9-4(3)6-2-7-5;/h1-2H,(H2,6,7,8,9,10);/q;+1/p-1", "smiles": "O=c1[n-]cnc2[nH]ncc12.[Na+]"}, {"compound_id": 3208019, "pref_name": "6-AMINO-5-[[4-[(2-BROMO-1-OXOALLYL)AMINO]-2-[(4-METHYL-3-SULPHOPHENYL)SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "HHHVICDYYBLIAG-UHFFFAOYSA-N", "inchi": "InChI=1/C26H21BrN4O9S3/c1-14-3-6-18(13-23(14)43(38,39)40)41(33,34)24-12-17(29-26(32)15(2)27)5-10-22(24)30-31-25-20-8-7-19(42(35,36)37)11-16(20)4-9-21(25)28/h3-13H,2,28H2,1H3,(H,29,32)(H,35,36,37)(H,38,39,40)", "smiles": "O=C(NC1=CC=C(N=NC2=C(N)C=CC3=CC(=CC=C32)S(=O)(=O)O)C(=C1)S(=O)(=O)C4=CC=C(C(=C4)S(=O)(=O)O)C)C(Br)=C"}, {"compound_id": 3459539, "pref_name": "N-((5-CHLORO-1-METHYL-1H-INDOL-3-YL)METHYL)-3-(5-CHLORO-1H-INDOL-3-YL)PROPANAMIDE", "inchikey": "SMZVGXHKTQSOKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl2N3O/c1-26-12-14(18-9-16(23)4-6-20(18)26)11-25-21(27)7-2-13-10-24-19-5-3-15(22)8-17(13)19/h3-6,8-10,12,24H,2,7,11H2,1H3,(H,25,27)", "smiles": "Cn1cc(CNC(=O)CCc2c[nH]c3ccc(Cl)cc23)c4cc(Cl)ccc14"}, {"compound_id": 3215364, "pref_name": "10-UNDECENOIC ACID, 2-METHYLPROPYL ESTER", "inchikey": "YXJSBTYPYXKWDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-15(16)17-13-14(2)3/h4,14H,1,5-13H2,2-3H3", "smiles": "CC(C)COC(=O)CCCCCCCCC=C"}, {"compound_id": 3257177, "pref_name": "1-[4-(\u00df-D-GLUCOPYRANOSYLOXY)PHENYL]ETHAN-1-ONE", "inchikey": "GOZCEKPKECLKNO-RKQHYHRCSA-N", "inchi": "InChI=1/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3", "smiles": "O=C(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C"}, {"compound_id": 3247420, "pref_name": "16BETA-HYDROXY-PROGESTERONE", "inchikey": "LOVNYFVWYTXDRE-MQWPULPWSA-N", "inchi": "InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18+,19+,20+,21+/m1/s1", "smiles": "CC(=O)[C@H]1[C@H](C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O"}, {"compound_id": 2133199, "pref_name": "PIOGLITAZONE", "inchikey": "HYAFETHFCAUJAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)", "smiles": "CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1"}, {"compound_id": 3254374, "pref_name": "2-HYDROXYNORDOXEPIN", "inchikey": "VOSZEQAEJIINHX-GIDUJCDVSA-N", "inchi": "InChI=1S/C18H19NO2/c1-19-10-4-6-15-16-5-2-3-7-18(16)21-12-13-8-9-14(20)11-17(13)15/h2-3,5-9,11,19-20H,4,10,12H2,1H3/b15-6+", "smiles": "CNCC/C=C/1c2ccccc2OCc2ccc(cc12)O"}, {"compound_id": 3203737, "pref_name": "CANDICIDIN D, 40-DEMETHYL-3,7-DIDEOXO-3,7-DIHYDROXY-5-OXO-, METHYL ESTER, CYCLIC 15,19-HEMIACETAL", "inchikey": "BNVUKPVDALOOFN-RWKXYOHGSA-N", "inchi": "InChI=1S/C59H86N2O19/c1-35-17-15-13-11-9-7-5-6-8-10-12-14-16-18-48(79-59-56(75)54(61)55(74)37(3)78-59)34-51(72)53(58(76)77-4)50(71)32-46(68)29-44(66)27-42(64)25-41(63)26-43(65)28-45(67)30-47(69)33-52(73)80-57(35)36(2)19-24-40(62)31-49(70)38-20-22-39(60)23-21-38/h5-18,20-23,35-37,40-44,47-48,50-51,53-57,59,62-66,69,71-72,74-75H,19,24-34,60-61H2,1-4H3/t35?,36?,37-,40?,41?,42?,43?,44?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1", "smiles": "COC(=O)C1C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C=CC=CC=CC=CC=CC=CC=CC(C)C(OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC(=O)CC1O)C(C)CCC(O)CC(=O)c3ccc(N)cc3"}, {"compound_id": 3447424, "pref_name": "(E/Z)-SOXAZOL-3-YL(2-((2-NITROPHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "GASWDFFKACJMRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O5/c1-24-20-18(15-10-11-26-19-15)14-7-3-2-6-13(14)12-25-17-9-5-4-8-16(17)21(22)23/h2-11H,12H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccccc3[N+](=O)[O-]"}, {"compound_id": 3457872, "pref_name": "1-(3-CHLOROPHENYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "GQIFGHYUPITAKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24ClN9OS2/c1-36-8-10-37(11-9-36)23-14-21-20(13-22(23)33-26(39)32-19-6-2-5-18(28)12-19)25(31-16-30-21)40-27-35-34-24(38-27)17-4-3-7-29-15-17/h2-7,12-16H,8-11H2,1H3,(H2,32,33,39)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=S)Nc6cccc(Cl)c6"}, {"compound_id": 3426911, "pref_name": "2,3,4,4'-TETRAMETHOXY-2'-METHYL-1,1'-BIPHENYL", "inchikey": "VUJHYKJFTJBXHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O4/c1-11-10-12(18-2)6-7-13(11)14-8-9-15(19-3)17(21-5)16(14)20-4/h6-10H,1-5H3", "smiles": "COc1ccc(c(C)c1)c2ccc(OC)c(OC)c2OC"}, {"compound_id": 3249072, "pref_name": "(R)-1-[[[(2-AMINOETHOXY)HYDROXYPHOSPHINYL]OXY]METHYL]-2-[(1-OXOHEXADECYL)OXY]ETHYL OLEATE", "inchikey": "FHQVHHIBKUMWTI-OTMQOFQLSA-N", "inchi": "InChI=1/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)", "smiles": "O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC"}, {"compound_id": 3246834, "pref_name": "4-(MERCAPTOMETHYL)BENZOIC ACID", "inchikey": "KCTZYAAHUYSVON-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H,9,10)", "smiles": "[O-]C(=O)c1ccc(CS)cc1"}, {"compound_id": 3239922, "pref_name": "C.I. PIGMENT RED 176", "inchikey": "LOGJDHWBDGLMNO-UHFFFAOYSA-N", "inchi": "InChI=1/C32H24N6O5/c1-43-27-14-11-19(30(40)33-20-8-3-2-4-9-20)16-26(27)37-38-28-22-10-6-5-7-18(22)15-23(29(28)39)31(41)34-21-12-13-24-25(17-21)36-32(42)35-24/h2-17,39H,1H3,(H,33,40)(H,34,41)(H2,35,36,42)", "smiles": "O=C1NC2=CC=C(C=C2N1)NC(=O)C3=CC=4C=CC=CC4C(N=NC5=CC(=CC=C5OC)C(=O)NC=6C=CC=CC6)=C3O"}, {"compound_id": 3209588, "pref_name": "ANDROSTERONE SULFATE", "inchikey": "ZMITXKRGXGRMKS-HLUDHZFRSA-N", "inchi": "InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)O[S](O)(=O)=O"}, {"compound_id": 3440549, "pref_name": "PINORESINOL-4'-O-[6'-O-(E)-FERULOYL]-BETA-D-GLUCOPYRANOSIDE", "inchikey": "YJJBMEAGCOFGGM-QIWKOVHQSA-N", "inchi": "InChI=1S/C36H40O14/c1-43-26-12-18(4-8-23(26)37)5-11-30(39)46-17-29-31(40)32(41)33(42)36(50-29)49-25-10-7-20(14-28(25)45-3)35-22-16-47-34(21(22)15-48-35)19-6-9-24(38)27(13-19)44-2/h4-14,21-22,29,31-38,40-42H,15-17H2,1-3H3/b11-5+/t21-,22-,29-,31-,32+,33-,34+,35+,36-/m1/s1", "smiles": "COc1cc(\\C=C\\C(=O)OC[C@H]2O[C@@H](Oc3ccc(cc3OC)[C@@H]4OC[C@@H]5[C@H]4CO[C@H]5c6ccc(O)c(OC)c6)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O"}, {"compound_id": 3246423, "pref_name": "N-(2-ETHYLHEXYL)-1-[[3-METHYL-4-[(4-METHYLPHENYL)AZO]PHENYL]AZO]NAPHTHALEN-2-AMINE", "inchikey": "IKTGESZMTNXFSE-UHFFFAOYSA-N", "inchi": "InChI=1/C32H37N5/c1-5-7-10-25(6-2)22-33-31-19-15-26-11-8-9-12-29(26)32(31)37-35-28-18-20-30(24(4)21-28)36-34-27-16-13-23(3)14-17-27/h8-9,11-21,25,33H,5-7,10,22H2,1-4H3", "smiles": "N(=NC1=CC=C(N=NC2=C(C=CC=3C=CC=CC32)NCC(CC)CCCC)C=C1C)C4=CC=C(C=C4)C"}, {"compound_id": 3194100, "pref_name": "DAZOMET", "inchikey": "QAYICIQNSGETAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3", "smiles": "CN1CSC(=S)N(C)C1"}, {"compound_id": 2122872, "pref_name": "ACRISORCIN", "inchikey": "YZODJQFXMFEJRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2.C12H18O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h1-8H,(H2,14,15);7-9,13-14H,2-6H2,1H3", "smiles": "CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12"}, {"compound_id": 3254452, "pref_name": "M-XYLENE-ALPHA,ALPHA'-DIOL, 2,4,5,6-TETRACHLORO-", "inchikey": "JYLBVCKNJDTYGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl4O2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14/h13-14H,1-2H2", "smiles": "OCc1c(Cl)c(CO)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3441505, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "CLQTZZSTBMDXBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN4O4/c1-18(2,3)23-17(24)15(19)13(9-20-23)26-10-14-21-22-16(27-14)11-5-7-12(25-4)8-6-11/h5-9H,10H2,1-4H3", "smiles": "COc1ccc(cc1)c2oc(COC3=C(Cl)C(=O)N(N=C3)C(C)(C)C)nn2"}, {"compound_id": 3460568, "pref_name": "N-(6-CHLOROBENZO[D]THIAZOL-2-YL)-5-(2,4-DICHLOROPHENYL)-1,3,4-OXADIAZOL-2-AMINE", "inchikey": "ZKNLNTRZXMHKRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7Cl3N4OS/c16-7-1-3-9(10(18)5-7)13-21-22-14(23-13)20-15-19-11-4-2-8(17)6-12(11)24-15/h1-6H,(H,19,20,22)", "smiles": "Clc1ccc(c(Cl)c1)c2oc(Nc3nc4ccc(Cl)cc4s3)nn2"}, {"compound_id": 3231556, "pref_name": "SELPRAZINE", "inchikey": "PSFSFRWKLXZAQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3O3/c1-2-29-23-7-4-3-6-22(23)27-15-13-26(14-16-27)12-5-17-30-20-9-10-21-19(18-20)8-11-24(28)25-21/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3,(H,25,28)", "smiles": "CCOc1ccccc1N2CCN(CCCOc3ccc4NC(=O)CCc4c3)CC2"}, {"compound_id": 3457540, "pref_name": "N-BENZYL-4-CHLOROANILINE", "inchikey": "MMEIYVXPSXIGET-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClN/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2", "smiles": "Clc1ccc(NCc2ccccc2)cc1"}, {"compound_id": 3430946, "pref_name": "(1S,3R)-3-(1,1-DIOXO-HEXAHYDRO-1LAMBDA*6*-THIOPYRAN-4-YLAMINO)-1-ISOPROPYL-CYCLOPENTANECARBOXYLIC ACID 3,5-BIS-TRIFLUOROMETHYL-BENZYLAMIDE", "inchikey": "IRLMWZLGLGZBTJ-CTNGQTDRSA-N", "inchi": "InChI=1S/C23H30F6N2O3S/c1-14(2)21(6-3-19(12-21)31-18-4-7-35(33,34)8-5-18)20(32)30-13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-11,14,18-19,31H,3-8,12-13H2,1-2H3,(H,30,32)/t19-,21+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCS(=O)(=O)CC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3450386, "pref_name": "N-(4-HYDROXYPHENETHYL)-3-(PYRIDIN-4-YL)-3-P-TOLYLACRYLAMIDE", "inchikey": "JBFQZYPZKWIPTI-JWGURIENSA-N", "inchi": "InChI=1S/C23H22N2O2/c1-17-2-6-19(7-3-17)22(20-11-13-24-14-12-20)16-23(27)25-15-10-18-4-8-21(26)9-5-18/h2-9,11-14,16,26H,10,15H2,1H3,(H,25,27)/b22-16-", "smiles": "Cc1ccc(cc1)\\C(=C\\C(=O)NCCc2ccc(O)cc2)\\c3ccncc3"}, {"compound_id": 3442973, "pref_name": "5-(3-HYDROXYBENZYLIDENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "IKLKVFXCODJJRX-VMPITWQZSA-N", "inchi": "InChI=1S/C10H7NO3S/c12-7-3-1-2-6(4-7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5+", "smiles": "Oc1cccc(\\C=C/2\\SC(=O)NC2=O)c1"}, {"compound_id": 3253292, "pref_name": "DIBENZO(B,E)THIEPIN-11(6H)-ONE", "inchikey": "JGJDEWXZEIHBNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2", "smiles": "O=C1c2ccccc2SCc2c1cccc2"}, {"compound_id": 3253044, "pref_name": "TOPRAMEZONE M670H05", "inchikey": "JHIDHJCCPYAESR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO5S/c1-7-8(12(14)15)3-4-10(19(2,16)17)11(7)9-5-6-18-13-9/h3-4H,5-6H2,1-2H3,(H,14,15)", "smiles": "Cc1c(ccc(c1C1=NOCC1)S(C)(=O)=O)C(O)=O"}, {"compound_id": 3219735, "pref_name": "7-OXA-3,20-DIAZADISPIRO[5.1.11.2]HENEICOSANE-20-PROPANOIC ACID, 2,2,4,4-TETRAMETHYL-21-OXO-, DODECYL ESTER", "inchikey": "FDCDWHGYQOJMTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H68N2O4/c1-6-7-8-9-10-11-15-18-21-24-29-42-32(40)25-28-39-33(41)36(30-34(2,3)38-35(4,5)31-36)43-37(39)26-22-19-16-13-12-14-17-20-23-27-37/h38H,6-31H2,1-5H3", "smiles": "CCCCCCCCCCCCOC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC11CCCCCCCCCCC1"}, {"compound_id": 3459314, "pref_name": "3-(3-(7-CHLOROQUINOLIN-4-YLAMINO)PROPYL)-2-ETHYL-1,3-THIAZINAN-4-ONE", "inchikey": "QIVKXEKUBFRDMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClN3OS/c1-2-18-22(17(23)7-11-24-18)10-3-8-20-15-6-9-21-16-12-13(19)4-5-14(15)16/h4-6,9,12,18H,2-3,7-8,10-11H2,1H3,(H,20,21)", "smiles": "CCC1SCCC(=O)N1CCCNc2ccnc3cc(Cl)ccc23"}, {"compound_id": 3434127, "pref_name": "N',N''-DISULFANEDIYLBIS(N-TERT-BUTYL-N'-(4-CHLOROBENZOYL)-3-METHYLBENZOHYDRAZIDE)", "inchikey": "JWTJEGMBYWWOBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H40Cl2N4O4S2/c1-25-11-9-13-29(23-25)33(45)41(37(3,4)5)43(35(47)27-15-19-31(39)20-16-27)49-50-44(36(48)28-17-21-32(40)22-18-28)42(38(6,7)8)34(46)30-14-10-12-26(2)24-30/h9-24H,1-8H3", "smiles": "Cc1cccc(c1)C(=O)N(N(SSN(N(C(=O)c2cccc(C)c2)C(C)(C)C)C(=O)c3ccc(Cl)cc3)C(=O)c4ccc(Cl)cc4)C(C)(C)C"}, {"compound_id": 3253533, "pref_name": "1,3,6-HEXANETRICARBONITRILE", "inchikey": "LNLFLMCWDHZINJ-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2/t9-/m0/s1", "smiles": "N#CCCCC(CCC#N)C#N"}, {"compound_id": 3219795, "pref_name": "LANTHANUM", "inchikey": "FZLIPJUXYLNCLC-UHFFFAOYSA-N", "inchi": "InChI=1S/La", "smiles": "[La]"}, {"compound_id": 3240466, "pref_name": "BIS[(6-METHYLCYCLOHEX-3-ENYL)METHYL] ADIPATE", "inchikey": "FVBFUZKTISMNMG-UHFFFAOYSA-N", "inchi": "InChI=1/C22H34O4/c1-17-9-3-5-11-19(17)15-25-21(23)13-7-8-14-22(24)26-16-20-12-6-4-10-18(20)2/h3-6,17-20H,7-16H2,1-2H3", "smiles": "O=C(OCC1CC=CCC1C)CCCCC(=O)OCC2CC=CCC2C"}, {"compound_id": 2125581, "pref_name": "VARDENAFIL HYDROCHLORIDE", "inchikey": "XCMULUAPJXCOHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N6O4S.ClH/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);1H", "smiles": "CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl"}, {"compound_id": 2124767, "pref_name": "NICARDIPINE HYDROCHLORIDE", "inchikey": "AIKVCUNQWYTVTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl"}, {"compound_id": 3197337, "pref_name": "BENZAMIDE, N,N'-(9,10-DIHYDRO-4,8-DIHYDROXY-9,10-DIOXO-1,5-ANTHRACENEDIYL)BIS-", "inchikey": "ZEHGHSSPZHUYPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18N2O6/c31-19-13-11-17(29-27(35)15-7-3-1-4-8-15)21-23(19)26(34)22-18(12-14-20(32)24(22)25(21)33)30-28(36)16-9-5-2-6-10-16/h1-14,31-32H,(H,29,35)(H,30,36)", "smiles": "Oc1c2C(=O)c3c(NC(=O)c4ccccc4)ccc(O)c3C(=O)c2c(NC(=O)c2ccccc2)cc1"}, {"compound_id": 2127523, "pref_name": "NERISPIRDINE", "inchikey": "BTDHTARYCBHHPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3", "smiles": "CCCN(c1ccncc1F)n1cc(C)c2ccccc21"}, {"compound_id": 3453643, "pref_name": "S-SEC-BUTYL O-ETHYL 4-ETHYL-2-OXOOXAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "JHZHQIYLUBUILL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22NO4PS/c1-5-9(4)18-17(14,16-7-3)12-10(6-2)8-15-11(12)13/h9-10H,5-8H2,1-4H3", "smiles": "CCOP(=O)(SC(C)CC)N1C(CC)COC1=O"}, {"compound_id": 3448512, "pref_name": "DIFURAN-2-YL PIPERIDIN-1-YLPHOSPHONATE", "inchikey": "FBRZQSSKTNPDSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16NO5P/c15-20(14-8-2-1-3-9-14,18-12-6-4-10-16-12)19-13-7-5-11-17-13/h4-7,10-11H,1-3,8-9H2", "smiles": "O=P(Oc1occc1)(Oc2occc2)N3CCCCC3"}, {"compound_id": 3239348, "pref_name": "DIETHYL BIS(2-CYANOETHYL)MALONATE", "inchikey": "KAESGTBHXNCAHO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2O4/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2/h3-8H2,1-2H3", "smiles": "N#CCCC(C(=O)OCC)(C(=O)OCC)CCC#N"}, {"compound_id": 3457874, "pref_name": "1-(2-METHYLPHENYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "LRKARURTUJNEEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N9OS2/c1-18-6-3-4-8-21(18)32-27(39)33-23-14-20-22(15-24(23)37-12-10-36(2)11-13-37)30-17-31-26(20)40-28-35-34-25(38-28)19-7-5-9-29-16-19/h3-9,14-17H,10-13H2,1-2H3,(H2,32,33,39)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=S)Nc6ccccc6C"}, {"compound_id": 3239423, "pref_name": "TETRAFLUOROETHYLENE", "inchikey": "BFKJFAAPBSQJPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C2F4/c3-1(4)2(5)6", "smiles": "C(=C(F)F)(F)F"}, {"compound_id": 3440239, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(4-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "DXNNPJHKYCLWPD-ZXVVBBHZSA-N", "inchi": "InChI=1S/C30H30N2O6/c1-20(33)32-29(22-11-13-24(36-3)14-12-22)17-28(31-32)21-9-15-25(16-10-21)38-18-23-7-5-6-8-26(23)27(19-35-2)30(34)37-4/h5-16,19,29H,17-18H2,1-4H3/b27-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4ccc(OC)cc4)C(=O)C"}, {"compound_id": 3237341, "pref_name": "1,2,3-TRIFLUORO-5-NITROBENZENE", "inchikey": "PTTUMBGORBMNBN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2F3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H", "smiles": "O=[N+]([O-])C1=CC(F)=C(F)C(F)=C1"}, {"compound_id": 2319953, "pref_name": "NAPHTHALENE", "inchikey": "UFWIBTONFRDIAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H", "smiles": "c1ccc2ccccc2c1"}, {"compound_id": 3219702, "pref_name": "BARIUM SEBACATE", "inchikey": "QYPYUAWNRNUADX-UHFFFAOYSA-L", "inchi": "InChI=1/C10H18O4.Ba/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;/h1-8H2,(H,11,12)(H,13,14);/q;+2/p-2", "smiles": "[Ba+2].[O-]C(=O)CCCCCCCCC(=O)[O-]"}, {"compound_id": 3218476, "pref_name": "HEPTYL NONYL BENZENE-1,2-DICARBOXYLATE", "inchikey": "SOONNKHXNUDREF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O4/c1-3-5-7-9-10-12-16-20-28-24(26)22-18-14-13-17-21(22)23(25)27-19-15-11-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC"}, {"compound_id": 3459047, "pref_name": "3-CHLORO-2-(2-METHYLPENTYLOXY)THIOCHROMAN-4-OL", "inchikey": "HRYFNAZAGPIYQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClO2S/c1-3-6-10(2)9-18-15-13(16)14(17)11-7-4-5-8-12(11)19-15/h4-5,7-8,10,13-15,17H,3,6,9H2,1-2H3", "smiles": "CCCC(C)COC1Sc2ccccc2C(O)C1Cl"}, {"compound_id": 3206691, "pref_name": "11-HYDROXY-3,13,21-TRIAZAPENTACYCLO[11.8.0.02,10.04,9.015,20]HENICOSA-1(21),2(10),4,6,8,15,17,19-OCTAEN-14-ONE", "inchikey": "XXDHZWIVXIVSEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O2/c22-14-9-21-17(20-13-8-4-2-6-11(13)18(21)23)16-15(14)10-5-1-3-7-12(10)19-16/h1-8,14,19,22H,9H2", "smiles": "c1ccc2c(c1)c1C(Cn3c(c1[nH]2)nc1ccccc1c3=O)O"}, {"compound_id": 3217518, "pref_name": "PYRAZINE, 2-METHYL-3-(2-METHYLPROPYL)-", "inchikey": "ZHMIODDNZRIENW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3", "smiles": "CC(C)Cc1nccnc1C"}, {"compound_id": 3216466, "pref_name": "FENOCINOL", "inchikey": "WQFUGXLJDDEHRM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18O3/c1-16(17,12-7-5-4-6-8-12)14-10-9-13(18-2)11-15(14)19-3/h4-11,17H,1-3H3", "smiles": "OC(C=1C=CC=CC1)(C2=CC=C(OC)C=C2OC)C"}, {"compound_id": 2127972, "pref_name": "QUINACRINE", "inchikey": "GPKJTRJOBQGKQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)", "smiles": "CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12"}, {"compound_id": 3208954, "pref_name": "UNDECYLCYCLOHEXANE", "inchikey": "XQQVOBPJWHQXEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17/h17H,2-16H2,1H3", "smiles": "CCCCCCCCCCCC1CCCCC1"}, {"compound_id": 3213030, "pref_name": "(2S,3S,4S,5R)-6-(4-CHLOROPHENOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "PFUGOKWIRNXFOW-SDQGTYQYSA-N", "inchi": "InChI=1S/C12H13ClO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1", "smiles": "c1cc(ccc1Cl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3196891, "pref_name": "AMIFLAMINE", "inchikey": "HFQMYSHATTXRTC-JTQLQIEISA-N", "inchi": "InChI=1S/C12H20N2/c1-9-7-12(14(3)4)6-5-11(9)8-10(2)13/h5-7,10H,8,13H2,1-4H3/t10-/m0/s1", "smiles": "C[C@H](N)Cc1ccc(cc1C)N(C)C"}, {"compound_id": 3458103, "pref_name": "5-(3-BROMOPHENYL)-6,7,8,9-TETRAHYDRO-2-METHYLPYRIMIDO[4,5-B]QUINOLIN-4(3H,5H,10H)-ONE", "inchikey": "JEFCDZJPJLDJED-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18BrN3O/c1-10-20-17-16(18(23)21-10)15(11-5-4-6-12(19)9-11)13-7-2-3-8-14(13)22-17/h4-6,9,15H,2-3,7-8H2,1H3,(H2,20,21,22,23)", "smiles": "CC1=NC2=C(C(C3=C(CCCC3)N2)c4cccc(Br)c4)C(=O)N1"}, {"compound_id": 3199645, "pref_name": "EGYT 3886 (ENDO)", "inchikey": "QOBGWWQAMAPULA-MISYRCLQSA-N", "inchi": "InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3/t17-,19-,20-/m1/s1", "smiles": "CN(C)CCO[C@]1(C[C@H]2CC[C@]1(C)C2(C)C)c3ccccc3.OC(=O)C=CC(O)=O"}, {"compound_id": 3455838, "pref_name": "2-(2-CHLOROPHENOXY)-1-(5-(4-METHOXYPHENYLAMINO)-2-PHENYL-1,3,4-THIADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "YNSUTCCMLQLUNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20ClN3O3S/c1-29-18-13-11-17(12-14-18)25-23-26-27(22(31-23)16-7-3-2-4-8-16)21(28)15-30-20-10-6-5-9-19(20)24/h2-14,22H,15H2,1H3,(H,25,26)", "smiles": "COc1ccc(NC2=NN(C(S2)c3ccccc3)C(=O)COc4ccccc4Cl)cc1"}, {"compound_id": 3231109, "pref_name": "THIOLS, C4-10, .GAMMA.-.OMEGA.-PERFLUORO-  (PERFLUOROALKYL (C2-C8)ETHYL MERCAPTAN)", "inchikey": "WEILNYJKAUGBAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5F5S/c5-3(6,1-2-10)4(7,8)9/h10H,1-2H2", "smiles": "FC(F)(F)C(F)(F)CCS"}, {"compound_id": 3432874, "pref_name": "2,6-DIMETHYL-4-PHENYL-1,4-DIHYDRO-PYRIDINE-3,5-DICARBOXYLIC ACID DIMETHYL ESTER ", "inchikey": "QDHIAGVDKRWZNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO4/c1-10-13(16(19)21-3)15(12-8-6-5-7-9-12)14(11(2)18-10)17(20)22-4/h5-9,15,18H,1-4H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccccc2)C(=O)OC)C"}, {"compound_id": 3206525, "pref_name": "ETHYL LYSINATE--HYDROGEN CHLORIDE (1/2)", "inchikey": "DZIYAIZKJOHVQC-KLXURFKVSA-N", "inchi": "InChI=1/C8H18N2O2.2ClH/c1-2-12-8(11)7(10)5-3-4-6-9;;/h7H,2-6,9-10H2,1H3;2*1H", "smiles": "Cl.Cl.CCOC(=O)[C@@H](N)CCCCN"}, {"compound_id": 3459280, "pref_name": "ISO-PROPYL-4-(1-ALLYL-6-METHOXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-AMINO-5,10-DIOXO-5,10-DIHYDRO-4H-BENZO[G]CHROMENE-3-CARBOXYLATE", "inchikey": "YFQISSPWMMUWJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N2O7/c1-5-12-32-21-11-10-17(37-4)13-16(21)14-20(29(32)35)22-23-25(33)18-8-6-7-9-19(18)26(34)27(23)39-28(31)24(22)30(36)38-15(2)3/h5-11,13-15,22H,1,12,31H2,2-4H3", "smiles": "COc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C(=C(N)OC4=C3C(=O)c5ccccc5C4=O)C(=O)OC(C)C"}, {"compound_id": 3192966, "pref_name": "5-HYDROXYTHIABENDAZOLE", "inchikey": "VNENJHUOPQAPAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13)", "smiles": "Oc1ccc2nc([nH]c2c1)-c1cscn1"}, {"compound_id": 3230614, "pref_name": "4-ETHYLPIPERIDINE", "inchikey": "KWHPWBXOLZTZMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N/c1-2-7-3-5-8-6-4-7/h7-8H,2-6H2,1H3", "smiles": "CCC1CCNCC1"}, {"compound_id": 3214790, "pref_name": "(2S,3S,4S,5R)-6-[2-(3,4-DIHYDROXYPHENYL)-4-OXOCHROMEN-7-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "MSNBYHUUQKCKLR-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H18O11/c22-11-4-1-8(5-13(11)24)14-7-12(23)10-3-2-9(6-15(10)31-14)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-22,24-27H,(H,28,29)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "c1cc(c(cc1c1cc(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O"}, {"compound_id": 3201238, "pref_name": "SODIUM ISOBUTYLOCTYL PHOSPHATE", "inchikey": "RCXXCYUTLKKTBA-UHFFFAOYSA-L", "inchi": "InChI=1/C12H27O4P.Na/c1-4-5-6-7-8-9-12(10-11(2)3)16-17(13,14)15;/h11-12H,4-10H2,1-3H3,(H2,13,14,15);/q;+1/p-2", "smiles": "[Na+].O=P([O-])([O-])OC(CCCCCCC)CC(C)C"}, {"compound_id": 3460262, "pref_name": "1-BENZYL-4-(1H-INDOL-4-YL)PYRAZINE-1,4-DIIUM", "inchikey": "MDRPHHDESWTRFX-UHFFFAOYSA-O", "inchi": "InChI=1S/C19H16N3/c1-2-5-16(6-3-1)15-21-11-13-22(14-12-21)19-8-4-7-18-17(19)9-10-20-18/h1-14H,15H2/q+1/p+1", "smiles": "C(c1ccccc1)[n+]2cc[n+](cc2)c3cccc4[nH]ccc34"}, {"compound_id": 3256623, "pref_name": "1,3-PROPANEDIOL, 2-[(2-HYDROXYETHYL)AMINO]-2-(HYDROXYMETHYL)-", "inchikey": "OTWJRAWXTDGSDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO4/c8-2-1-7-6(3-9,4-10)5-11/h7-11H,1-5H2", "smiles": "OCC[NH2+]C(CO)(CO)CO"}, {"compound_id": 3437253, "pref_name": "3-(4-((1H-IMIDAZOL-1-YL)METHYL)PHENYL)-N-((6-FLUOROPYRIDIN-3-YL)METHYL)-N-METHYLIMIDAZO[1,2-B]PYRIDAZIN-6-AMINE", "inchikey": "CZNZIARHXBPZPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20FN7/c1-29(14-18-4-7-21(24)26-12-18)23-9-8-22-27-13-20(31(22)28-23)19-5-2-17(3-6-19)15-30-11-10-25-16-30/h2-13,16H,14-15H2,1H3", "smiles": "CN(Cc1ccc(F)nc1)c2ccc3ncc(c4ccc(Cn5ccnc5)cc4)n3n2"}, {"compound_id": 3251448, "pref_name": "2-NAPHTHALENOL, 1-[(3E)-6-[(1S)-2,2-DIMETHYL-6-METHYLENECYCLOHEXYL]-4-METHYL-3-HEXENYL]DECAHYDRO-2,5,5,8A-TETRAMETHYL-, (1R,2R,4AS,8AS)-", "inchikey": "BIADSXOKHZFLSN-RMCJHQKMSA-N", "inchi": "InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24-,25+,26-,29+,30-/m1/s1", "smiles": "CC(CC[C@@H]1C(=C)CCCC1(C)C)=C/CCC2[C@](C)(O)CCC3C(C)(C)CCC[C@]23C"}, {"compound_id": 3456589, "pref_name": "CHITOPENTAOSE", "inchikey": "SNRMXXMATSAYCF-PPHBKGJPSA-N", "inchi": "InChI=1S/C30H57N5O21/c31-11-18(43)22(7(2-37)48-26(11)47)53-28-13(33)20(45)24(9(4-39)50-28)55-30-15(35)21(46)25(10(5-40)52-30)56-29-14(34)19(44)23(8(3-38)51-29)54-27-12(32)17(42)16(41)6(1-36)49-27/h6-30,36-47H,1-5,31-35H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26?,27+,28+,29+,30+/m1/s1", "smiles": "N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@H](O)[C@H]4N)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H]1O"}, {"compound_id": 3457745, "pref_name": "6-METHOXY-5-METHYL-1'-(PYRIDIN-2-YLMETHYL)-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-ONE", "inchikey": "WNMCSYFRPIGZTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O3/c1-15-11-18-21(12-20(15)27-2)28-14-23(18)17-8-3-4-9-19(17)25(22(23)26)13-16-7-5-6-10-24-16/h3-12H,13-14H2,1-2H3", "smiles": "COc1cc2OCC3(C(=O)N(Cc4ccccn4)c5ccccc35)c2cc1C"}, {"compound_id": 3430799, "pref_name": "(R)-ETHYL 5-AMINO-4-(4-METHOXYPHENYL)-2-METHYL-1,4,6,7,8,9-HEXAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "ZNRGREFWBCWZAU-IBGZPJMESA-N", "inchi": "InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-9-11-15(28-3)12-10-14)21(24)16-7-5-6-8-17(16)26-22/h9-12,19H,4-8H2,1-3H3,(H3,24,25,26)/t19-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Nc2nc3CCCCc3c(N)c2[C@H]1c4ccc(OC)cc4"}, {"compound_id": 3429594, "pref_name": "2-METHOXY-1H-PHENALEN-1-ONE", "inchikey": "FMZHCYXNNGLTLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2/c1-16-12-8-10-6-2-4-9-5-3-7-11(13(9)10)14(12)15/h2-8H,1H3", "smiles": "COC1=Cc2cccc3cccc(C1=O)c23"}, {"compound_id": 3210079, "pref_name": "3-(1,1-DIMETHYLETHYL)-2-PHENYLOXAZOLIDINE-5-METHANOL", "inchikey": "JERBWURCWWHQBK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21NO2/c1-14(2,3)15-9-12(10-16)17-13(15)11-7-5-4-6-8-11/h4-8,12-13,16H,9-10H2,1-3H3", "smiles": "OCC1OC(C=2C=CC=CC2)N(C1)C(C)(C)C"}, {"compound_id": 3198616, "pref_name": "SAFIRONIL", "inchikey": "HLSXICGBWKECLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3O4/c1-21-9-3-6-17-14(19)12-5-8-16-13(11-12)15(20)18-7-4-10-22-2/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,17,19)(H,18,20)", "smiles": "COCCCNC(=O)c1ccnc(c1)C(=O)NCCCOC"}, {"compound_id": 3192840, "pref_name": "C-MATE", "inchikey": "WFUHCHZXLUEMFW-AQEIEYEASA-N", "inchi": "InChI=1S/C20H35N5O9S2/c1-9(22-18(31)12(6-7-36-3)23-17(30)11(21)8-35)16(29)25-15(10(2)26)19(32)24-13(20(33)34)4-5-14(27)28/h9-13,15,26,35H,4-8,21H2,1-3H3,(H,22,31)(H,23,30)(H,24,32)(H,25,29)(H,27,28)(H,33,34)/t9-,10+,11-,12-,13-,15-/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(O)=O"}, {"compound_id": 2127691, "pref_name": "PAPAVERINE HYDROCHLORIDE", "inchikey": "UOTMYNBWXDUBNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-8,10-12H,9H2,1-4H3;1H", "smiles": "COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl"}, {"compound_id": 3434222, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N-ETHYL-6-METHOXY-1-METHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "GMMJMETZGHJWMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClN4O3/c1-4-19(10-11-5-7-13(16)17-9-11)15-12(20(21)22)6-8-14(23-3)18(15)2/h5,7,9,14H,4,6,8,10H2,1-3H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CCC(OC)N2C)[N+](=O)[O-]"}, {"compound_id": 3245320, "pref_name": "FLAVASPIDIC ACID", "inchikey": "HNAIAJNEQWTLNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-29,31-32H,6-10H2,1-5H3", "smiles": "CCCC(=O)C1=C(O)C(C)=C(O)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)=C1O"}, {"compound_id": 3204406, "pref_name": "2-[[1-[3-[[(2-CARBOXYPHENYL)AMINO]SULPHONYL]PHENYL]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOLE-4-YL]AZO]BENZOIC ACID", "inchikey": "QVNXSUKYKYKENR-UHFFFAOYSA-N", "inchi": "InChI=1/C24H19N5O7S/c1-14-21(26-25-19-11-4-2-9-17(19)23(31)32)22(30)29(27-14)15-7-6-8-16(13-15)37(35,36)28-20-12-5-3-10-18(20)24(33)34/h2-13,21,28H,1H3,(H,31,32)(H,33,34)", "smiles": "OC(=O)c4ccccc4NS(=O)(=O)c1cccc(c1)N3/N=C(/C)C(N=Nc2ccccc2C(O)=O)C3=O"}, {"compound_id": 2319689, "pref_name": "POTASSIUM HYDROXIDE", "inchikey": "KWYUFKZDYYNOTN-UHFFFAOYSA-M", "inchi": "InChI=1S/K.H2O/h;1H2/q+1;/p-1", "smiles": "[K+].[OH-]"}, {"compound_id": 3440983, "pref_name": "9-METHYL-4-NITRO-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6,11-TETRAEN-11-YL-CYANAMIDE", "inchikey": "SAERLPDOTYRYDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5O3/c1-12-5-9(15-11(16-12)14-6-13)8-4-7(17(18)19)2-3-10(8)20-12/h2-4,9H,5H2,1H3,(H2,14,15,16)", "smiles": "CC12CC(N\\C(=N\\C#N)\\N1)c3cc(ccc3O2)[N+](=O)[O-]"}, {"compound_id": 3208432, "pref_name": "ERICOLOL", "inchikey": "QACGCDWSRFDWQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClNO3/c1-18(2,3)20-10-15(22)11-23-17-9-13(19)5-7-16(17)12-4-6-14(21)8-12/h5,7-9,15,20,22H,4,6,10-11H2,1-3H3", "smiles": "CC(C)(C)NCC(O)COc1cc(Cl)ccc1C2=CC(=O)CC2"}, {"compound_id": 3244801, "pref_name": "BENZENESULFONIC ACID, 5-[[4-[2-[4-[[4-[2-(4-NITRO-2-SULFOPHENYL)ETHENYL]PHENYL]-ONN-AZOXY]-2-SULFOPHENYL]ETHENYL]-3-SULFOPHENYL]-NNO-AZOXY]-2-[2-[4-[[4-[2-(4-NITRO-2-SULFOPHENYL)ETHENYL]-3-SULFOPHENYL]-ONN-AZOXY]-2-SULFOPHENYL]ETHENYL]-", "inchikey": "JROUDDQTYQOGHL-UJYREWGPSA-N", "inchi": "InChI=1/C56H40N8O28S7/c65-60(45-21-2-34(3-22-45)1-4-35-16-25-48(63(68)69)32-55(35)98(87,88)89)57-42-18-11-36(50(27-42)93(72,73)74)5-6-37-12-19-43(28-51(37)94(75,76)77)58-61(66)46-23-14-39(53(30-46)96(81,82)83)8-7-38-13-20-44(29-52(38)95(78,79)80)59-62(67)47-24-15-40(54(31-47)97(84,85)86)9-10-41-17-26-49(64(70)71)33-56(41)99(90,91)92/h1-33H,(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)", "smiles": "O=[N+]([O-])C1=CC=C(C=CC2=CC=C(C=C2)[N+]([O-])=NC3=CC=C(C=CC4=CC=C(N=[N+]([O-])C5=CC=C(C=CC6=CC=C(N=[N+]([O-])C7=CC=C(C=CC8=CC=C(C=C8S(=O)(=O)O)[N+](=O)[O-])C(=C7)S(=O)(=O)O)C=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O)C=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O)C(=C1)S(=O)(=O)O"}, {"compound_id": 3194145, "pref_name": "(S)-4-CHLORO-3-HYDROXYBUTYRIC ACID ETHYL ESTER", "inchikey": "ZAJNMXDBJKCCAT-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1", "smiles": "CCOC(=O)C[C@H](O)CCl"}, {"compound_id": 3436738, "pref_name": "4-METHYL-N'-(4-NITROBENZYLIDENE)BENZOHYDRAZIDE", "inchikey": "BJAXQGYKAOTJGB-MHWRWJLKSA-N", "inchi": "InChI=1S/C15H13N3O3/c1-11-2-6-13(7-3-11)15(19)17-16-10-12-4-8-14(9-5-12)18(20)21/h2-10H,1H3,(H,17,19)/b16-10+", "smiles": "Cc1ccc(cc1)C(=O)N\\N=C\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3261234, "pref_name": "2,5-DICHLOROACETANILIDE", "inchikey": "ICZFWTSENFTULW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl2NO/c1-5(12)11-8-4-6(9)2-3-7(8)10/h2-4H,1H3,(H,11,12)", "smiles": "CC(=O)Nc1c(Cl)ccc(Cl)c1"}, {"compound_id": 2319701, "pref_name": "MINAPRINE HYDROCHLORIDE", "inchikey": "GNUCGROXDZMCJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O.2ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21;;/h2-6,13H,7-12H2,1H3,(H,18,20);2*1H", "smiles": "Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl.Cl"}, {"compound_id": 3440966, "pref_name": "9-METHYL-12-PROPIONYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "VHUUVVHJMMGNDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N4O2/c1-3-13(20)19-11-8-15(2,18-14(19)17-9-16)21-12-7-5-4-6-10(11)12/h4-7,11H,3,8H2,1-2H3,(H,17,18)", "smiles": "CCC(=O)N1C2CC(C)(N/C/1=N\\C#N)Oc3ccccc23"}, {"compound_id": 3242189, "pref_name": "ALPHA-GUAIENE", "inchikey": "XURCUMFVQKJMJP-RWMBFGLXSA-N", "inchi": "InChI=1S/C15H26/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-13H,5-9H2,1-4H3/t11-,12-,13+/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2"}, {"compound_id": 3443297, "pref_name": "(E)-(3-HYDROXY-5-(4-HYDROXYSTYRYL)PHENYL)(3,4,5-TRIHYDROXYPHENYL)METHANONE", "inchikey": "CDRKHNFLJMULIE-OWOJBTEDSA-N", "inchi": "InChI=1S/C21H16O6/c22-16-5-3-12(4-6-16)1-2-13-7-14(9-17(23)8-13)20(26)15-10-18(24)21(27)19(25)11-15/h1-11,22-25,27H/b2-1+", "smiles": "Oc1ccc(\\C=C\\c2cc(O)cc(c2)C(=O)c3cc(O)c(O)c(O)c3)cc1"}, {"compound_id": 3459137, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(4-BROMOPHENYL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "HQVNITDYYIXUBA-VGOFMYFVSA-N", "inchi": "InChI=1S/C24H18BrN3O2S/c25-18-10-5-16(6-11-18)7-14-22(29)17-8-12-19(13-9-17)26-23(30)15-31-24-27-20-3-1-2-4-21(20)28-24/h1-14H,15H2,(H,26,30)(H,27,28)/b14-7+", "smiles": "Brc1ccc(\\C=C\\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1"}, {"compound_id": 3205292, "pref_name": "4-CHLORO-3-((1-(2,6-DICHLORO-4-(METHYLSULPHONYL)PHENYL)-4,5-DIHYDRO-5-OXO-1H-PYRAZOL-3-YL)AMINO)-N-HEXADECYL-N-METHYLBENZAMIDE", "inchikey": "JDMRZQRJEQUNHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H47Cl3N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-40(2)34(43)25-18-19-27(35)30(21-25)38-31-24-32(42)41(39-31)33-28(36)22-26(23-29(33)37)46(3,44)45/h18-19,21-23H,4-17,20,24H2,1-3H3,(H,38,39)", "smiles": "CCCCCCCCCCCCCCCCN(C)C(=O)c1cc(NC2=NN(C(=O)C2)c2c(Cl)cc(cc2Cl)S(=O)(=O)C)c(Cl)cc1"}, {"compound_id": 3437672, "pref_name": "1-[2-(4-ETHOXYCARBONYLPIPERAZINE-1-YL)ACETYL]-3-ETHYL-2,6-DIPHENYLPIPERIDIN-4-ONE", "inchikey": "NTTCSHOOCKLAIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H35N3O4/c1-3-23-25(32)19-24(21-11-7-5-8-12-21)31(27(23)22-13-9-6-10-14-22)26(33)20-29-15-17-30(18-16-29)28(34)35-4-2/h5-14,23-24,27H,3-4,15-20H2,1-2H3", "smiles": "CCOC(=O)N1CCN(CC(=O)N2C(CC(=O)C(CC)C2c3ccccc3)c4ccccc4)CC1"}, {"compound_id": 3229278, "pref_name": "NORCORYDINE", "inchikey": "HVMMFGYMZZVURQ-LBPRGKRZSA-N", "inchi": "InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)18(21)17(15)16(10)19(13)24-3/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m0/s1", "smiles": "COC1=C(OC)C2=C(C[C@@H]3NCCC4=CC(OC)=C(O)C2=C34)C=C1"}, {"compound_id": 3243871, "pref_name": "4-HYDROXY-7-(PHENYLAMINO)NAPHTHALENE-2-SULFONIC ACID", "inchikey": "YGNDWDUEMICDLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)", "smiles": "Oc1cc(cc2cc(Nc3ccccc3)ccc12)S(O)(=O)=O"}, {"compound_id": 3427110, "pref_name": "4-AMINO-N-(2,6-BIS-DIMETHYLAMINO-PYRIMIDIN-4-YL)-BENZENESULFONAMIDE ", "inchikey": "JELFWSXQTXRMAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N6O2S/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18)", "smiles": "CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1"}, {"compound_id": 3250215, "pref_name": "ALUMINUM, CHLOROETHYL(2-PROPANOLATO)-", "inchikey": "KZIJNRLRXPJQLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7O.C2H4Cl.Al/c1-3(2)4;1-2-3;/h3H,1-2H3;1-2H2;/q-1;;+1", "smiles": "CC(C)O[Al]CCCl"}, {"compound_id": 3443936, "pref_name": "N-ISOPROPYL-N-(2-(3-NITROPHENOXY)ETHYL)PROPAN-2-AMINE", "inchikey": "NCAGUPQQVJNVBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O3/c1-11(2)15(12(3)4)8-9-19-14-7-5-6-13(10-14)16(17)18/h5-7,10-12H,8-9H2,1-4H3", "smiles": "CC(C)N(CCOc1cccc(c1)[N+](=O)[O-])C(C)C"}, {"compound_id": 3443421, "pref_name": "3-(4-HYDROXYPHENYL)-4H-INDENO[1,2-C][1,2]ISOXAZOL-4-ONE", "inchikey": "UJEZSSIJITVSMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO3/c18-10-7-5-9(6-8-10)16-13-14(17-20-16)11-3-1-2-4-12(11)15(13)19/h1-8,18H", "smiles": "Oc1ccc(cc1)c2onc3c4ccccc4C(=O)c23"}, {"compound_id": 3238140, "pref_name": "2'-BENZONAPHTHONE", "inchikey": "SJNXJRVDSTZUFB-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12O/c18-17(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)12-16/h1-12H", "smiles": "O=C(C=1C=CC=CC1)C=2C=CC=3C=CC=CC3C2"}, {"compound_id": 3229778, "pref_name": "2H-IMIDAZOLE-2-THIONE, 1,3-DIHYDRO-", "inchikey": "OXFSTTJBVAAALW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)", "smiles": "S=c1[nH]cc[nH]1"}, {"compound_id": 3220021, "pref_name": "M-PHENOXYBENZYL (1R-CIS)-2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPANECARBOXYLATE", "inchikey": "SBNFWQZLDJGRLK-LBAQZLPGSA-N", "inchi": "InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3", "smiles": "CC(=CC1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C)C"}, {"compound_id": 3261253, "pref_name": "HEXACHLORONAPHTHALENE", "inchikey": "CTLMCQOGOWNFHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H2Cl6/c11-4-2-1-3-5(7(4)13)8(14)10(16)9(15)6(3)12/h1-2H", "smiles": "Clc1ccc2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl"}, {"compound_id": 3222512, "pref_name": "1-PROPANAMINIUM, 3-HYDROXY-N-(2-HYDROXYETHYL)-N,N-DIMETHYL-, CHLORIDE (1:1)", "inchikey": "UIJXBAKLIOLAFZ-UHFFFAOYSA-M", "inchi": "InChI=1/C7H18NO2.ClH/c1-8(2,5-7-10)4-3-6-9;/h9-10H,3-7H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].C[N+](C)(CCO)CCCO"}, {"compound_id": 3221611, "pref_name": "[2-(1-ISOBUTOXYETHOXY)ETHYL]BENZENE", "inchikey": "LADOWCFANOYUTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-12(2)11-16-13(3)15-10-9-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3", "smiles": "O(CCC=1C=CC=CC1)C(OCC(C)C)C"}, {"compound_id": 3450309, "pref_name": "1-METHYL-N-(2-(PENTAN-3-YL)THIOPHEN-3-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "JWXXAXNNZYOCMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18F3N3OS/c1-4-9(5-2)12-11(6-7-23-12)19-14(22)10-8-21(3)20-13(10)15(16,17)18/h6-9H,4-5H2,1-3H3,(H,19,22)", "smiles": "CCC(CC)c1sccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3432302, "pref_name": "6-METHYLBENZO[C][1,2,5]OXADIAZOLE1-OXIDE", "inchikey": "HHWHSCQAHBHQRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O2/c1-5-2-3-6-7(4-5)9(10)11-8-6/h2-4H,1H3", "smiles": "Cc1ccc2no[n+]([O-])c2c1"}, {"compound_id": 3430636, "pref_name": "LINURON", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)", "smiles": "CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3258842, "pref_name": "1,8-BIS((4-(1,1-DIMETHYLETHYL)PHENYL)THIO)-4,5-BIS(PHENYLTHIO)ANTHRAQUINONE", "inchikey": "HFKWGVOSNHANEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H40O2S4/c1-45(2,3)29-17-21-33(22-18-29)51-37-27-25-35(49-31-13-9-7-10-14-31)39-41(37)44(48)42-38(52-34-23-19-30(20-24-34)46(4,5)6)28-26-36(40(42)43(39)47)50-32-15-11-8-12-16-32/h7-28H,1-6H3", "smiles": "CC(C)(C)c1ccc(Sc2c3C(=O)c4c(Sc5ccc(cc5)C(C)(C)C)ccc(Sc5ccccc5)c4C(=O)c3c(Sc3ccccc3)cc2)cc1"}, {"compound_id": 3207920, "pref_name": "CIS-2-METHYLCYCLOHEXANOL", "inchikey": "NDVWOBYBJYUSMF-RQJHMYQMSA-N", "inchi": "InChI=1/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3", "smiles": "C[C@@H]1CCCC[C@@H]1O"}, {"compound_id": 3194826, "pref_name": "BIS(TRICHLOROMETHYL)DISULFIDE", "inchikey": "NTOLLCFJWFCTMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Cl6S2/c3-1(4,5)9-10-2(6,7)8", "smiles": "ClC(Cl)(Cl)SSC(Cl)(Cl)Cl"}, {"compound_id": 2128456, "pref_name": "THYMIDINE", "inchikey": "IQFYYKKMVGJFEH-XLPZGREQSA-N", "inchi": "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1", "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O"}, {"compound_id": 3453680, "pref_name": "(E)-(1-METHYL-1H-IMIDAZOL-2-YL)(2-(((1-(4-(TRIFLUOROMETHYL)PHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "SWZADVRLPBVVQN-YPSSESSASA-N", "inchi": "InChI=1S/C22H20F3N5O/c1-15(16-8-10-18(11-9-16)22(23,24)25)28-27-14-17-6-4-5-7-19(17)20(29-31-3)21-26-12-13-30(21)2/h4-14H,1-3H3/b27-14+,28-15-,29-20+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\N=C(\\C)/c2ccc(cc2)C(F)(F)F)\\c3nccn3C"}, {"compound_id": 3246372, "pref_name": "POLYOXIN B", "inchikey": "YFZNSPMAOIVQRP-YAHZMLKDSA-N", "inchi": "InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5-,6-,7-,8+,9+,10+,11+,14+/m0/s1", "smiles": "N[C@@H]([C@H](O)[C@@H](O)COC(=O)N)C(=O)N[C@@H]([C@H]1O[C@H](C(O)C1O)n1cc(CO)c(=O)[nH]c1=O)C(=O)O"}, {"compound_id": 3234280, "pref_name": "ALUMINIUM SULPHATE", "inchikey": "AMVQGJHFDJVOOB-UHFFFAOYSA-H", "inchi": "InChI=1S/2Al.3H2O4S.18H2O/c;;3*1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;3*(H2,1,2,3,4);18*1H2/q2*+3;;;;;;;;;;;;;;;;;;;;;/p-6", "smiles": "O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O"}, {"compound_id": 3233199, "pref_name": "M-TOLYL P-((1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRYL)OXY)BENZENESULPHONATE", "inchikey": "GDBXXYSGUYHFMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19NO7S/c1-15-5-4-6-17(13-15)35-36(32,33)18-11-9-16(10-12-18)34-22-14-21(29)23-24(25(22)28)27(31)20-8-3-2-7-19(20)26(23)30/h2-14,29H,28H2,1H3", "smiles": "Cc1cccc(OS(=O)(=O)c2ccc(Oc3c(N)c4c(c(O)c3)C(=O)c3c(cccc3)C4=O)cc2)c1"}, {"compound_id": 2127398, "pref_name": "MK-1064", "inchikey": "CKTWQGHVNRYNCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31)", "smiles": "COc1ccc(CNC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)nc1OC"}, {"compound_id": 3255468, "pref_name": "3-ETHOXY-4-METHOXYPHENOL", "inchikey": "YYXJGWHFSNJMDX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O3/c1-3-12-9-6-7(10)4-5-8(9)11-2/h4-6,10H,3H2,1-2H3", "smiles": "OC1=CC=C(OC)C(OCC)=C1"}, {"compound_id": 3430555, "pref_name": "BETA-PHELLANDRENE", "inchikey": "LFJQCDVYDGGFCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3", "smiles": "CC(C)C1CCC(=C)C=C1"}, {"compound_id": 3251344, "pref_name": "1,4-DICHLOROBUT-2-ENE", "inchikey": "FQDIANVAWVHZIR-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2", "smiles": "ClCC=CCCl"}, {"compound_id": 3240717, "pref_name": "DIPROPYL OXALATE", "inchikey": "HZHMMLIMOUNKCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-3-5-11-7(9)8(10)12-6-4-2/h3-6H2,1-2H3", "smiles": "CCCOC(=O)C(=O)OCCC"}, {"compound_id": 3200383, "pref_name": "ASPECIOSIDE", "inchikey": "BEDAFJYDKDOALK-FHLCUQDTSA-N", "inchi": "InChI=1S/C29H42O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,13,15-20,22-25,30,32-35H,4-7,9-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20+,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1", "smiles": "C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C[C@@H]4O[C@]44[C@@H]3C[C@@H](O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3214013, "pref_name": "(S)-2,3-DIHYDRO-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-DIMETHYL-4-BENZOPYRONE", "inchikey": "DYHOLQACRGJEHX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3", "smiles": "O=C1C=2C(O)=C(C(O)=C(C2OC(C3=CC=C(O)C=C3)C1)C)C"}, {"compound_id": 2323891, "pref_name": "NAPROXEN ETEMESIL", "inchikey": "JGBUBSOKFSVXKS-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1", "smiles": "COc1ccc2cc([C@H](C)C(=O)OCCS(C)(=O)=O)ccc2c1"}, {"compound_id": 3256199, "pref_name": "1-ETHYL-1H-IMIDAZOLE", "inchikey": "IWDFHWZHHOSSGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3", "smiles": "CCn1ccnc1"}, {"compound_id": 3455362, "pref_name": "2-CHLORO-N-(2,2-DIMETHOXYETHYL)-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "NJEAHALQJAGMBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClNO3/c1-12(2)16(13-8-6-5-7-9-13)18(14(19)10-17)11-15(20-3)21-4/h5-9,15H,10-11H2,1-4H3", "smiles": "COC(CN(C(=O)CCl)C(=C(C)C)c1ccccc1)OC"}, {"compound_id": 3437065, "pref_name": "TERT-BUTYL 1-(BIPHENYL-4-YLMETHYL)-6,8-DIHYDROXY-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE", "inchikey": "REIBHVKIFATPAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29NO4/c1-27(2,3)32-26(31)28-14-13-21-16-22(29)17-24(30)25(21)23(28)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,16-17,23,29-30H,13-15H2,1-3H3", "smiles": "CC(C)(C)OC(=O)N1CCc2cc(O)cc(O)c2C1Cc3ccc(cc3)c4ccccc4"}, {"compound_id": 3449484, "pref_name": "(S)-1-(2,3-DICHLOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "ZAWJNEPMNSNCTE-JTQLQIEISA-N", "inchi": "InChI=1S/C15H14Cl2N2O/c1-10(11-6-3-2-4-7-11)18-15(20)19-13-9-5-8-12(16)14(13)17/h2-10H,1H3,(H2,18,19,20)/t10-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cccc(Cl)c1Cl)c2ccccc2"}, {"compound_id": 3252406, "pref_name": "5-PHENYLVALERIC ACID", "inchikey": "BYHDDXPKOZIZRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)", "smiles": "OC(=O)CCCCc1ccccc1"}, {"compound_id": 3459424, "pref_name": "N-(1-BENZYLPIPERIDIN-4-YL)-4-(4-CHLOROPHENYLSULFONYL)-3-METHYLTHIOPHENE-2-CARBOXAMIDE", "inchikey": "NNTFCTBZVUVGPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25ClN2O3S2/c1-17-22(32(29,30)21-9-7-19(25)8-10-21)16-31-23(17)24(28)26-20-11-13-27(14-12-20)15-18-5-3-2-4-6-18/h2-10,16,20H,11-15H2,1H3,(H,26,28)", "smiles": "Cc1c(scc1S(=O)(=O)c2ccc(Cl)cc2)C(=O)NC3CCN(Cc4ccccc4)CC3"}, {"compound_id": 3227510, "pref_name": "1,3-BENZENEDIOL, 2,6-BIS[(2-METHYLPHENYL)AZO]-", "inchikey": "IRUFHVUXHIIHIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4O2/c1-13-7-3-5-9-15(13)21-23-17-11-12-18(25)19(20(17)26)24-22-16-10-6-4-8-14(16)2/h3-12,21-22H,1-2H3/b23-17-,24-19+", "smiles": "Cc1ccccc1N/N=C1/C=CC(=O)/C(=NNc2ccccc2C)/C1=O"}, {"compound_id": 3457588, "pref_name": "8-ACETOXY-13,15-DIHYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)-20-METHYLACONITAN-14-YL BENZOATE", "inchikey": "FIDOCHXHMJHKRW-ZZPDIYASSA-N", "inchi": "InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22-,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1", "smiles": "COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@H]([C@H](OC)[C@H]13)C4N(C)C2"}, {"compound_id": 3219466, "pref_name": "2,2',4,5,6'-PENTABROMOBIPHENYL", "inchikey": "KXIAEPPRBPRPKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-7-2-1-3-8(14)12(7)6-4-10(16)11(17)5-9(6)15/h1-5H", "smiles": "BrC1=CC(Br)=C(C=C1Br)C1=C(Br)C=CC=C1Br;Brc1cc(Br)c(cc1Br)c2c(Br)cccc2Br"}, {"compound_id": 3247545, "pref_name": "2-[(6,11-DIHYDRO-5H-DIBENZO[B,E]AZEPIN-6-YL)METHYL]-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "XXHUCKUXFLTXAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O2/c26-22-18-10-4-5-11-19(18)23(27)25(22)14-21-17-9-3-1-7-15(17)13-16-8-2-6-12-20(16)24-21/h1-12,21,24H,13-14H2", "smiles": "O=C1N(CC2Nc3ccccc3Cc3ccccc23)C(=O)c2ccccc12"}, {"compound_id": 3460801, "pref_name": "4-AMINO-5-METHYL-2-[4-(5-METHYL-SULFANYL-[1,3,4]OXADIAZOL-2-YL)-PHENYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE", "inchikey": "JBHGOAQUWSYLLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N6O2S/c1-7-16-18(12(19)17(7)13)9-5-3-8(4-6-9)10-14-15-11(20-10)21-2/h3-6H,13H2,1-2H3", "smiles": "CSc1oc(nn1)c2ccc(cc2)N3N=C(C)N(N)C3=O"}, {"compound_id": 3428392, "pref_name": "PENTANOIC ACID {4-CHLORO-3-[3-ETHYL-4-(3-FLUORO-2'-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-PHENYL}-AMIDE ", "inchikey": "CRJVMNPCUAKZTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H37ClFN5O6S/c1-6-8-13-30(41)36-23-16-17-25(34)27(19-23)40-32(43)39(29(7-2)37-40)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,36,41)(H,38,42)", "smiles": "CCCCC(=O)Nc1ccc(Cl)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O"}, {"compound_id": 3450819, "pref_name": "2-CHLORO-5-(1,3-DIOXO-1,3,4,5,6,7-HEXAHYDRO-1LAMBDA*4*-BENZO[D]ISOTHIAZOL-2-YL)-BENZOIC ACID ISOPROPYL ESTER", "inchikey": "AKIYRAVGZMIZBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO4S/c1-10(2)23-17(21)13-9-11(7-8-14(13)18)19-16(20)12-5-3-4-6-15(12)24(19)22/h7-10H,3-6H2,1-2H3", "smiles": "CC(C)OC(=O)c1cc(ccc1Cl)N2C(=O)C3=C(CCCC3)S2=O"}, {"compound_id": 3228460, "pref_name": "PHENOL, 2-CYCLOHEXYL-", "inchikey": "MVRPPTGLVPEMPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7H2", "smiles": "Oc1c(cccc1)C1CCCCC1"}, {"compound_id": 3436056, "pref_name": "5-(7-CHLOROQUINOLIN-4-YLAMINO)-2-((2-HYDROXYETHYLAMINO)METHYL)PHENOL", "inchikey": "XWFDHJWAHCWCRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O2/c19-13-2-4-15-16(5-6-21-17(15)9-13)22-14-3-1-12(18(24)10-14)11-20-7-8-23/h1-6,9-10,20,23-24H,7-8,11H2,(H,21,22)", "smiles": "OCCNCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O"}, {"compound_id": 3238872, "pref_name": "DISULFIDE, 2,3-DIMETHYLPHENYL 2,4-DIMETHYLPHENYL", "inchikey": "NLUOYJAEFWYGLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-8-9-15(13(3)10-11)17-18-16-7-5-6-12(2)14(16)4/h5-10H,1-4H3", "smiles": "Cc1cc(C)c(SSc2c(C)c(C)ccc2)cc1"}, {"compound_id": 3236340, "pref_name": "DISODIUM 2-[[1-HYDROXY-7-(PHENYLAMINO)-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOATE", "inchikey": "LVOFSWXWJSVXOA-UHFFFAOYSA-L", "inchi": "InChI=1/C23H17N3O6S.2Na/c27-22-18-13-16(24-15-6-2-1-3-7-15)11-10-14(18)12-20(33(30,31)32)21(22)26-25-19-9-5-4-8-17(19)23(28)29;;/h1-13,24,27H,(H,28,29)(H,30,31,32);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C=1C=CC=CC1N=NC2=C(O)C3=CC(=CC=C3C=C2S(=O)(=O)[O-])NC=4C=CC=CC4"}, {"compound_id": 3435525, "pref_name": "TRANS-CYANO(4-FLUORO-3-PHENOXYPHENYL)METHYL 2-(3-(2-BROMOVINYL)-2,2-DIMETHYLCYCLOPROPYL)ACETATE", "inchikey": "XYAQJSILHOPAEV-DUYDSQMOSA-N", "inchi": "InChI=1S/C23H21BrFNO3/c1-23(2)17(10-11-24)18(23)13-22(27)29-21(14-26)15-8-9-19(25)20(12-15)28-16-6-4-3-5-7-16/h3-12,17-18,21H,13H2,1-2H3/b11-10+/t17-,18-,21?/m1/s1", "smiles": "CC1(C)[C@H](CC(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2)[C@H]1\\C=C\\Br"}, {"compound_id": 3244349, "pref_name": "2-(2-(4-METHYL-3-CYCLOHEXEN-1-YL)PROPYL)CYCLOPENTANONE", "inchikey": "KNHGOYVXAHUDHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-11-6-8-13(9-7-11)12(2)10-14-4-3-5-15(14)16/h6,12-14H,3-5,7-10H2,1-2H3", "smiles": "CC(CC1CCCC1=O)C2CCC(=CC2)C"}, {"compound_id": 3439041, "pref_name": "1-(P-TOLYLCARBAMOYL-METHYL)-PYRIDINIUM CHLORIDE", "inchikey": "VRRXIMBNTVWNGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O.ClH/c1-12-5-7-13(8-6-12)15-14(17)11-16-9-3-2-4-10-16;/h2-10H,11H2,1H3;1H", "smiles": "[Cl-].Cc1ccc(NC(=O)C[n+]2ccccc2)cc1"}, {"compound_id": 3203422, "pref_name": "3-PHENYLPHENOL", "inchikey": "UBXYXCRCOKCZIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H", "smiles": "OC1=CC=CC(=C1)C1=CC=CC=C1;Oc1cccc(c1)c2ccccc2"}, {"compound_id": 3216318, "pref_name": "ETHANONE, 1-(3-HYDROXYPHENYL)-2-[METHYL(PHENYLMETHYL)AMINO]-, HYDROCHLORIDE", "inchikey": "XZXKMYOWHGSGAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO2/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14/h2-10,18H,11-12H2,1H3/q+1", "smiles": "C[N+](Cc1ccccc1)CC(=O)c1cccc(O)c1"}, {"compound_id": 3212324, "pref_name": "BROMOCHLOROPHENE", "inchikey": "TYBHZVUFOINFDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2", "smiles": "Oc1c(Br)cc(Cl)cc1Cc1cc(Cl)cc(Br)c1O"}, {"compound_id": 3209333, "pref_name": "CARBASULAM", "inchikey": "ZTFLDKYLDUZSMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O6S/c1-17-9(13)11-7-3-5-8(6-4-7)19(15,16)12-10(14)18-2/h3-6H,1-2H3,(H,11,13)(H,12,14)", "smiles": "COC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=O)OC;COC(=O)Nc1ccc(cc1)[S](=O)(=O)NC(=O)OC"}, {"compound_id": 3201546, "pref_name": "SODIUM O-[BIS(3,5-DIBROMO-4-HYDROXY-O-TOLYL)HYDROXYMETHYL]BENZENESULPHONATE", "inchikey": "JZPSZYZAQKDLMK-UHFFFAOYSA-M", "inchi": "InChI=1/C21H16Br4O6S.Na/c1-9-12(7-14(22)19(26)17(9)24)21(28,11-5-3-4-6-16(11)32(29,30)31)13-8-15(23)20(27)18(25)10(13)2;/h3-8,26-28H,1-2H3,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].Cc1c(Br)c(O)c(Br)cc1C(O)(c2cc(Br)c(O)c(Br)c2C)c3ccccc3S(=O)(=O)[O-]"}, {"compound_id": 3451234, "pref_name": "3-(2-(O-TOLUIDINO)ETHYLAMINO)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "WFKGDMSFKJMWQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4O/c1-17-9-5-7-13-20(17)24-15-16-25-27-22(18-10-3-2-4-11-18)26-21-14-8-6-12-19(21)23(27)28/h2-14,24-25H,15-16H2,1H3", "smiles": "Cc1ccccc1NCCNN2C(=O)c3ccccc3N=C2c4ccccc4"}, {"compound_id": 3257563, "pref_name": "2-PHENOXYETHYL ACRYLATE", "inchikey": "RZVINYQDSSQUKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c1-2-11(12)14-9-8-13-10-6-4-3-5-7-10/h2-7H,1,8-9H2", "smiles": "C=CC(=O)OCCOc1ccccc1"}, {"compound_id": 3237443, "pref_name": "ETHYL (R)-(AMINO)PHENYLACETATE HYDROCHLORIDE", "inchikey": "FNNXQLSKQSVNLL-SBSPUUFOSA-N", "inchi": "InChI=1/C10H13NO2.ClH/c1-2-13-10(12)9(11)8-6-4-3-5-7-8;/h3-7,9H,2,11H2,1H3;1H", "smiles": "Cl.O=C(OCC)C(N)C=1C=CC=CC1"}, {"compound_id": 3259716, "pref_name": "(Z)-5-OCTEN-2-ONE", "inchikey": "NBFKNCBRFJKDDR-PLNGDYQASA-N", "inchi": "InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-", "smiles": "CC/C=CCCC(=O)C"}, {"compound_id": 3442620, "pref_name": "2-[(4-BENZYLPIPERAZIN-1-YL)METHYL]-4-{[(1R,4S,5R,8R,9S,12R,13R)-9-BROMO-1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.0^{4,13}.0^{8,13}]HEXADECAN-10-YL]AMINO}PHENOL", "inchikey": "MPJLJNUQEDAJRZ-XVTCVWHJSA-N", "inchi": "InChI=1S/C33H44BrN3O5/c1-22-9-12-28-32(3,34)29(39-30-33(28)26(22)13-14-31(2,40-30)41-42-33)35-25-10-11-27(38)24(19-25)21-37-17-15-36(16-18-37)20-23-7-5-4-6-8-23/h4-8,10-11,19,22,26,28-30,35,38H,9,12-18,20-21H2,1-3H3/t22-,26+,28+,29?,30-,31-,32+,33-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@](C)(Br)C(Nc3ccc(O)c(CN4CCN(Cc5ccccc5)CC4)c3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3429147, "pref_name": "3-[1-(3-DIMETHYLAMINO-PROPYL)-1H-INDOL-3-YL]-4-PHENYLAMINO-PYRROLE-2,5-DIONE ", "inchikey": "AINIRABQPWWMRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N4O2/c1-26(2)13-8-14-27-15-18(17-11-6-7-12-19(17)27)20-21(23(29)25-22(20)28)24-16-9-4-3-5-10-16/h3-7,9-12,15H,8,13-14H2,1-2H3,(H2,24,25,28,29)", "smiles": "CN(C)CCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c4ccccc14"}, {"compound_id": 3202267, "pref_name": "PHENOL, 2,4-BIS(2-METHYLPROPYL)-", "inchikey": "HODFXOIYAQPWHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-10(2)7-12-5-6-14(15)13(9-12)8-11(3)4/h5-6,9-11,15H,7-8H2,1-4H3", "smiles": "CC(C)Cc1cc(CC(C)C)c(O)cc1"}, {"compound_id": 3211215, "pref_name": "(CHLOROMETHYL)DIMETHYLVINYLSILANE", "inchikey": "SZZZMXFBEKWPBU-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11ClSi/c1-4-7(2,3)5-6/h4H,1,5H2,2-3H3", "smiles": "ClC[Si](C=C)(C)C"}, {"compound_id": 3204367, "pref_name": "FLONICAMID", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)", "smiles": "O=C(NCC#N)c1cnccc1C(F)(F)F"}, {"compound_id": 3258411, "pref_name": "ETHYL 2-AMINO-1,4-DIHYDRO-4-OXOPYRIMIDINE-5-CARBOXYLATE", "inchikey": "HRRHGLKNOJHIGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)", "smiles": "CCOC(=O)c1cnc(N)[nH]c1=O"}, {"compound_id": 3438221, "pref_name": "BENZOIC ACID N'-(4-HYDROXY-3-METHOXY-BENZYLIDENE)-N-(PYRIDINE-4-CARBONYL)-HYDRAZIDE", "inchikey": "JMXVNXWEEQQTFB-OEAKJJBVSA-N", "inchi": "InChI=1S/C21H17N3O4/c1-28-19-13-15(7-8-18(19)25)14-23-24(20(26)16-5-3-2-4-6-16)21(27)17-9-11-22-12-10-17/h2-14,25H,1H3/b23-14+", "smiles": "COc1cc(\\C=N\\N(C(=O)c2ccccc2)C(=O)c3ccncc3)ccc1O"}, {"compound_id": 3197633, "pref_name": "2-AMINO-4,6-DIMETHYLPYRIDINE", "inchikey": "BRBUBVKGJRPRRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3,(H2,8,9)", "smiles": "Cc1cc(N)nc(C)c1"}, {"compound_id": 3256512, "pref_name": "1,1,2-TRICHLOROETHANE", "inchikey": "UBOXGVDOUJQMTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2", "smiles": "ClCC(Cl)Cl"}, {"compound_id": 3197314, "pref_name": "TETRADECAN-4-OL", "inchikey": "HRDGAIGDKJXHIU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30O/c1-3-5-6-7-8-9-10-11-13-14(15)12-4-2/h14-15H,3-13H2,1-2H3", "smiles": "OC(CCC)CCCCCCCCCC"}, {"compound_id": 3246379, "pref_name": "CYCLOHEXYL M-TOLYL KETONE", "inchikey": "QGCLTCPKWGVNFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O/c1-11-6-5-9-13(10-11)14(15)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3", "smiles": "Cc1cc(ccc1)C(=O)C1CCCCC1"}, {"compound_id": 3256406, "pref_name": "DIOCTADEC-9-ENYL PHOSPHONATE", "inchikey": "OOFYMDXMQHPCQO-UHFFFAOYSA-N", "inchi": "InChI=1/C36H71O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40(37)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40H,3-16,21-36H2,1-2H3", "smiles": "O=P(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3238209, "pref_name": "1-METHYLCYCLOHEXANE-1,2-DICARBOXYLIC ACID", "inchikey": "PMUPSYZVABJEKC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h6H,2-5H2,1H3,(H,10,11)(H,12,13)", "smiles": "O=C(O)C1CCCCC1(C(=O)O)C"}, {"compound_id": 3210552, "pref_name": "LANATOSIDE B", "inchikey": "XVAPNQFQPDAROQ-KBADXSOQSA-N", "inchi": "InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23,26-34,36-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28+,29-,30+,31+,32+,33+,34-,36+,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1", "smiles": "C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](OC(=O)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](O)C[C@]32O)C2=CC(=O)OC2)C1"}, {"compound_id": 3254033, "pref_name": "POSATIRELIN", "inchikey": "DPNGIIPSQYKWQA-AVGNSLFASA-N", "inchi": "InChI=1S/C17H28N4O4/c1-10(2)9-12(17(25)21-8-4-6-13(21)15(18)23)20-16(24)11-5-3-7-14(22)19-11/h10-13H,3-9H2,1-2H3,(H2,18,23)(H,19,22)(H,20,24)/t11-,12-,13-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)N2CCC[C@H]2C(N)=O"}, {"compound_id": 2129124, "pref_name": "PERINDOPRIL", "inchikey": "IPVQLZZIHOAWMC-QXKUPLGCSA-N", "inchi": "InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1", "smiles": "CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC"}, {"compound_id": 3194330, "pref_name": "N,N-DIETHYL-N'-[(ISOPROPYL)CARBONIMIDOYL]PROPANE-1,3-DIAMINE", "inchikey": "GXBUDKQFSZDRHN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H23N3/c1-5-14(6-2)9-7-8-12-10-13-11(3)4/h11H,5-9H2,1-4H3", "smiles": "C(=NCCCN(CC)CC)=NC(C)C"}, {"compound_id": 3216272, "pref_name": "2'-BROMOACETOPHENONE", "inchikey": "PIMNFNXBTGPCIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3", "smiles": "CC(=O)c1c(Br)cccc1"}, {"compound_id": 3224953, "pref_name": "BENZAMIDE, 3,4,5-TRIMETHOXY-", "inchikey": "GGNMTJKRHHLJHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H2,11,12)", "smiles": "COc1cc(cc(OC)c1OC)C(=O)N"}, {"compound_id": 3451768, "pref_name": "3,3'-(3,3'-METHYLENEBIS(3,1-PHENYLENE)BIS(AZAN-1-YL-1-YLIDENE))BIS(1-BENZYLINDOLIN-2-ONE)", "inchikey": "QQFXIQYHCOUZMC-QEXFJYHKSA-N", "inchi": "InChI=1S/C43H32N4O2/c48-42-40(36-21-7-9-23-38(36)46(42)28-30-13-3-1-4-14-30)44-34-19-11-17-32(26-34)25-33-18-12-20-35(27-33)45-41-37-22-8-10-24-39(37)47(43(41)49)29-31-15-5-2-6-16-31/h1-24,26-27H,25,28-29H2/b44-40+,45-41+", "smiles": "O=C1N(Cc2ccccc2)c3ccccc3/C/1=N\\c4cccc(Cc5cccc(c5)\\N=C/6\\C(=O)N(Cc7ccccc7)c8ccccc68)c4"}, {"compound_id": 3232694, "pref_name": "HEXANE, 1-CHLORO-6-IODO-", "inchikey": "QTJHNJCILMMRIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12ClI/c7-5-3-1-2-4-6-8/h1-6H2", "smiles": "ClCCCCCCI"}, {"compound_id": 3430237, "pref_name": "2-(2-(3-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-PHENOXYPHENYL)ACETAMIDE", "inchikey": "YTXOWXFDLKTNKK-PNHLSOANSA-N", "inchi": "InChI=1S/C24H20FN3O2S/c1-28-20(16-31-24(28)27-19-7-5-6-17(25)14-19)15-23(29)26-18-10-12-22(13-11-18)30-21-8-3-2-4-9-21/h2-14,16H,15H2,1H3,(H,26,29)/b27-24-", "smiles": "CN1C(=CS/C/1=N\\c2cccc(F)c2)CC(=O)Nc3ccc(Oc4ccccc4)cc3"}, {"compound_id": 3198305, "pref_name": "8-HYDROXYNEVIRAPINE", "inchikey": "DZPVEPLRIKDBFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2/c1-8-4-5-16-14-12(8)18-15(21)11-6-10(20)7-17-13(11)19(14)9-2-3-9/h4-7,9,20H,2-3H2,1H3,(H,18,21)", "smiles": "Cc1ccnc2c1N=C(c1cc(cnc1N2C1CC1)O)O"}, {"compound_id": 3227057, "pref_name": "CYCLOBUXINE B", "inchikey": "OXUFUKZQFXWGDX-UNFUTHLZSA-N", "smiles": "C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)N(C)C)C)C)O)NC"}, {"compound_id": 3220823, "pref_name": "EPINEPHRINE SULFATE", "inchikey": "AELFRHHZGTVYGJ-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-9(7(11)4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15)/t8-/m0/s1", "smiles": "CNC[C@@H](c1ccc(c(c1)O)OS(=O)(=O)O)O"}, {"compound_id": 3221646, "pref_name": "OCTYL 3-[3-TERT-BUTYL-4-HYDROXY-5-(5-CHLORO-2H-BENZOTRIAZOL-2-YL)PHENYL]PROPIONATE", "inchikey": "DMFXLIFZVRXRRR-UHFFFAOYSA-N", "inchi": "InChI=1/C27H36ClN3O3/c1-5-6-7-8-9-10-15-34-25(32)14-11-19-16-21(27(2,3)4)26(33)24(17-19)31-29-22-13-12-20(28)18-23(22)30-31/h12-13,16-18,33H,5-11,14-15H2,1-4H3", "smiles": "O=C(OCCCCCCCC)CCC=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2"}, {"compound_id": 3200083, "pref_name": "THIOSULTAP-MONOSODIUM [ISO]", "inchikey": "MBNMHBAJUNHZRE-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)", "smiles": "[Na+].CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O"}, {"compound_id": 3226883, "pref_name": "DIETHYL[4-[[4-(DIETHYLAMINO)PHENYL][5-[(2,4-DINITROPHENYL)AMINO]-2,4-DISULPHOPHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]AMMONIUM HYDROXIDE", "inchikey": "BIXPYPOIHGNIPR-UHFFFAOYSA-N", "inchi": "InChI=1/C33H35N5O10S2.H2O/c1-5-35(6-2)24-13-9-22(10-14-24)33(23-11-15-25(16-12-23)36(7-3)8-4)27-20-29(32(50(46,47)48)21-31(27)49(43,44)45)34-28-18-17-26(37(39)40)19-30(28)38(41)42;/h9-21,34H,5-8H2,1-4H3,(H-,43,44,45,46,47,48);1H2", "smiles": "[OH-].O=[N+]([O-])C1=CC=C(NC=2C=C(C(=CC2S(=O)(=O)O)S(=O)(=O)O)C(C3=CC=C(C=C3)N(CC)CC)=C4C=CC(C=C4)=[N+](CC)CC)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3246429, "pref_name": "PICLORAM-METHYL", "inchikey": "RJQUHEYNLDNJLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3N2O2/c1-14-7(13)5-2(8)4(11)3(9)6(10)12-5/h1H3,(H2,11,12)", "smiles": "COC(=O)c1c(c(c(c(n1)Cl)Cl)N)Cl"}, {"compound_id": 3442870, "pref_name": "7-(BENZYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "BKTCZPMBBDZNKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO3/c18-16-14-10-13(6-7-15(14)19-9-8-17-16)20-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,17,18)", "smiles": "O=C1NCCOc2ccc(OCc3ccccc3)cc12"}, {"compound_id": 3438255, "pref_name": "SODIUM(2S,3R,5R)-3-[2-(3,4-DIHYDROXY-PHENYL)-ACETOXYMETHYL]-3-METHYL-4,4,7-TRIOXO-6-[1-PYRIDIN-2-YL-METH-(Z)-YLIDENE]-4LAMBDA*6*-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE", "inchikey": "OISRDGHGSAOFKW-OIGABSMWSA-M", "inchi": "InChI=1S/C22H20N2O9S.Na/c1-22(11-33-17(27)9-12-5-6-15(25)16(26)8-12)18(21(29)30)24-19(28)14(20(24)34(22,31)32)10-13-4-2-3-7-23-13;/h2-8,10,18,20,25-26H,9,11H2,1H3,(H,29,30);/q;+1/p-1/b14-10-;/t18-,20+,22-;/m0./s1", "smiles": "[Na+].C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@@H](N3[C@@H](\\C(=C/c4ccccn4)\\C3=O)S1(=O)=O)C(=O)[O-]"}, {"compound_id": 3457274, "pref_name": "LASIOCARPINE N-OXIDE", "inchikey": "BYULTWMIZDJPPV-OFDFDHQNSA-N", "inchi": "InChI=1S/C21H33NO7/c1-7-14(4)19(23)29-17-9-11-22(26)10-8-16(18(17)22)12-28-20(24)21(25,13(2)3)15(5)27-6/h7-8,13,15,17-18,25H,9-12H2,1-6H3/b14-7-/t15-,17+,18-,21+,22?/m1/s1", "smiles": "CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\\C(=C/C)\\C)[C@@H]12"}, {"compound_id": 3437862, "pref_name": "6-(4-METHOXYBENZYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "GJJRNIHLCFHOAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O2/c1-22-13-7-5-12(6-8-13)10-23-16-4-2-3-15-14(16)9-18-17-19-11-20-21(15)17/h2-9,11H,10H2,1H3", "smiles": "COc1ccc(COc2cccc3c2cnc4ncnn34)cc1"}, {"compound_id": 2125510, "pref_name": "TREPROSTINIL", "inchikey": "PAJMKGZZBBTTOY-ZFORQUDYSA-N", "inchi": "InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1", "smiles": "CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O"}, {"compound_id": 3208047, "pref_name": "2,3-DIMETHYLSUCCINIC ACID", "inchikey": "KLZYRCVPDWTZLH-ZXZARUISSA-N", "inchi": "InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)/t3-,4+", "smiles": "C[C@H]([C@H](C)C([O-])=O)C([O-])=O"}, {"compound_id": 3436214, "pref_name": "4,5-DIMETHYL-1-(3',5'-DIMETHOXYPHENYL)-2-PHENYL-1HIMIDAZOLE", "inchikey": "XHRNODKTAYNOKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O2/c1-13-14(2)21(19(20-13)15-8-6-5-7-9-15)16-10-17(22-3)12-18(11-16)23-4/h5-12H,1-4H3", "smiles": "COc1cc(OC)cc(c1)n2c(C)c(C)nc2c3ccccc3"}, {"compound_id": 3244747, "pref_name": "4-(4-NITROPHENYL)MORPHOLIN-3-ONE", "inchikey": "OWMGEFWSGOTGAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O4/c13-10-7-16-6-5-11(10)8-1-3-9(4-2-8)12(14)15/h1-4H,5-7H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N1CCOCC1=O"}, {"compound_id": 3239186, "pref_name": "(R*,R*)-(\u00c2\u00b1)-5-AMINO-N,N'-BIS(2,3-DIHYDROXYPROPYL)-2,4,6-TRIIODOISOPHTHALDIAMIDE", "inchikey": "KAEGSAWWVYMWIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18I3N3O6/c15-9-7(13(25)19-1-5(23)3-21)10(16)12(18)11(17)8(9)14(26)20-2-6(24)4-22/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)", "smiles": "Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I"}, {"compound_id": 3252327, "pref_name": "1-[(2-ETHYLHEXYL)AMINO]-4-(METHYLAMINO)ANTHRAQUINONE", "inchikey": "QJQBYILFKAVOTC-UHFFFAOYSA-N", "inchi": "InChI=1/C23H28N2O2/c1-4-6-9-15(5-2)14-25-19-13-12-18(24-3)20-21(19)23(27)17-11-8-7-10-16(17)22(20)26/h7-8,10-13,15,24-25H,4-6,9,14H2,1-3H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC)C13)NCC(CC)CCCC"}, {"compound_id": 3459840, "pref_name": "CIS-1-CYCLOHEXYL-4-(4-(METHYLSULFONYL)PHENYL)-3-PHENOXYAZETIDIN-2-ONE", "inchikey": "SIGLNTNWQQHXFN-RTWAWAEBSA-N", "inchi": "InChI=1S/C22H25NO4S/c1-28(25,26)19-14-12-16(13-15-19)20-21(27-18-10-6-3-7-11-18)22(24)23(20)17-8-4-2-5-9-17/h3,6-7,10-15,17,20-21H,2,4-5,8-9H2,1H3/t20-,21+/m1/s1", "smiles": "CS(=O)(=O)c1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2C4CCCCC4"}, {"compound_id": 3429821, "pref_name": "5-HYDROXY-6-METHYLNAPHTHALENE-1,4-DIONE ", "inchikey": "RFJJOAVQUJBQRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O3/c1-6-2-3-7-8(12)4-5-9(13)10(7)11(6)14/h2-5,14H,1H3", "smiles": "Cc1ccc2C(=O)C=CC(=O)c2c1O"}, {"compound_id": 3228873, "pref_name": "C15 ALCOHOL, 4 EO, 3 PO", "inchikey": "ZXKIHOAFRRNLNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-37-27-30(2)39-29-32(4)40-28-31(3)38-26-25-36-24-23-35-22-21-34-20-18-33/h30-33H,5-29H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3230453, "pref_name": "DIAZENEDICARBOXYLIC ACID, DIPHENYL ESTER", "inchikey": "WDZOPGZTGVJDMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O4/c17-13(19-11-7-3-1-4-8-11)15-16-14(18)20-12-9-5-2-6-10-12/h1-10H/b16-15-", "smiles": "O=C(Oc1ccccc1)N=NC(=O)Oc1ccccc1"}, {"compound_id": 3231993, "pref_name": "CYHALOFOP-BUTYL", "inchikey": "TYIYMOAHACZAMQ-CQSZACIVSA-N", "inchi": "InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1", "smiles": "CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1"}, {"compound_id": 2125319, "pref_name": "SULFADIAZINE", "inchikey": "SEEPANYCNGTZFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)", "smiles": "Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1"}, {"compound_id": 2125327, "pref_name": "SULFAPHENAZOLE", "inchikey": "QWCJHSGMANYXCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2", "smiles": "Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1"}, {"compound_id": 3210366, "pref_name": "7-HYDROXY-DELTA-9-TETRAHYDROCANNABINOL", "inchikey": "DJCKLUPKZRLTPE-RQFJBDDASA-N", "inchi": "InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-15-9-13(2)10-17(23)20(15)21(3,4)24-18(19)12-14/h9,11-12,15,17,20,22-23H,5-8,10H2,1-4H3/t15-,17-,20?/m0/s1", "smiles": "CCCCCc1cc(c2[C@@H]3C=C(C)C[C@@H](C3C(C)(C)Oc2c1)O)O"}, {"compound_id": 3445977, "pref_name": "2-AMINO-N-(2-METHOXYPHENYL)BENZAMIDE", "inchikey": "VESKUPCSIUQXPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O2/c1-18-13-9-5-4-8-12(13)16-14(17)10-6-2-3-7-11(10)15/h2-9H,15H2,1H3,(H,16,17)", "smiles": "COc1ccccc1NC(=O)c2ccccc2N"}, {"compound_id": 3429610, "pref_name": "HEXAMETHOXYFLAVONE", "inchikey": "CHXSDKWBSFDZEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(29-18)10-15(25-3)19(26-4)20(16)27-5/h7-10H,1-6H3", "smiles": "COC1=C(Oc2cc(OC)c(OC)c(OC)c2C1=O)c3ccc(OC)c(OC)c3"}, {"compound_id": 3199411, "pref_name": "METHYL 4-NITROPYRIDINE-2-CARBOXYLATE 1-OXIDE", "inchikey": "FWXJLEXAELCZOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O5/c1-14-7(10)6-4-5(9(12)13)2-3-8(6)11/h2-4H,1H3", "smiles": "COC(=O)c1cc(cc[n+]1[O-])[N+](=O)[O-]"}, {"compound_id": 3259123, "pref_name": "3-ETHYLHEXANE", "inchikey": "SFRKSDZMZHIISH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3", "smiles": "CCCC(CC)CC"}, {"compound_id": 2324107, "pref_name": "POSENACAFTOR", "inchikey": "QUDOHCFOJCNKPK-QGZVFWFLSA-N", "inchi": "InChI=1S/C27H27NO5/c1-15-8-9-23(32-17(3)18-10-12-31-13-11-18)24-20(27(29)30)14-21(28-25(15)24)26-16(2)19-6-4-5-7-22(19)33-26/h4-9,14,17-18H,10-13H2,1-3H3,(H,29,30)/t17-/m1/s1", "smiles": "Cc1c(-c2cc(C(=O)O)c3c(O[C@H](C)C4CCOCC4)ccc(C)c3n2)oc2ccccc12"}, {"compound_id": 3439612, "pref_name": "1,1'-(1,4-PHENYLENE)BIS(3-(4-NITROPHENYL)PROP-2-EN-1-ONE)", "inchikey": "OXTHCMFUXVRIEM-IAGONARPSA-N", "inchi": "InChI=1S/C24H16N2O6/c27-23(15-5-17-1-11-21(12-2-17)25(29)30)19-7-9-20(10-8-19)24(28)16-6-18-3-13-22(14-4-18)26(31)32/h1-16H/b15-5+,16-6+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\C(=O)c2ccc(cc2)C(=O)\\C=C\\c3ccc(cc3)[N+](=O)[O-])cc1"}, {"compound_id": 3458503, "pref_name": "N-FERULOYL-DOPA METHYL ESTER", "inchikey": "AJXBUJJCNMFVCM-GPAKFWEMSA-N", "inchi": "InChI=1S/C20H21NO7/c1-27-18-11-12(3-7-16(18)23)5-8-19(25)21-14(20(26)28-2)9-13-4-6-15(22)17(24)10-13/h3-8,10-11,14,22-24H,9H2,1-2H3,(H,21,25)/b8-5+/t14-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)\\C=C\\c2ccc(O)c(OC)c2"}, {"compound_id": 3434943, "pref_name": "N-((4-CHLORO-2-(ISOPROPYLCARBAMOYL)-6-METHYLPHENYL)CARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UVYIMJLVYYIJDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19Cl2F3N6O3/c1-10(2)29-19(34)13-8-12(23)7-11(3)17(13)30-21(36)31-20(35)15-9-16(22(25,26)27)32-33(15)18-14(24)5-4-6-28-18/h4-10H,1-3H3,(H,29,34)(H2,30,31,35,36)", "smiles": "CC(C)NC(=O)c1cc(Cl)cc(C)c1NC(=O)NC(=O)c2cc(nn2c3ncccc3Cl)C(F)(F)F"}, {"compound_id": 3212004, "pref_name": "CARBONIC ACID, 4-[[2-AMINO-4-[(1-OXOOCTADECYL)AMINO]PHENYL]AMINO]PHENYL ETHYL ESTER", "inchikey": "MZZZZSLFQVXKTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H51N3O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(37)36-28-22-25-31(30(34)26-28)35-27-20-23-29(24-21-27)40-33(38)39-4-2/h20-26,35H,3-19,34H2,1-2H3,(H,36,37)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)Nc1cc(N)c(Nc2ccc(OC(=O)OCC)cc2)cc1"}, {"compound_id": 3203824, "pref_name": "NORSEDAMINE", "inchikey": "OPZVPQVONVBYTF-STQMWFEESA-N", "inchi": "InChI=1S/C13H19NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13-/m0/s1", "smiles": "C1CCN[C@@H](C1)C[C@@H](C2=CC=CC=C2)O"}, {"compound_id": 3231148, "pref_name": "1,3-BENZENEDICARBOXYLIC ACID, 5-SULFO-, 1,3-DIMETHYL ESTER", "inchikey": "HTXMGVTWXZBZNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O7S/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15/h3-5H,1-2H3,(H,13,14,15)", "smiles": "COC(=O)c1cc(cc(c1)[S](O)(=O)=O)C(=O)OC"}, {"compound_id": 3459191, "pref_name": "1-(FURAN-2-YLMETHYL)-4-(1H-INDOLE-2-CARBONYL)-PIPERAZINE-2,6-DIONE", "inchikey": "ONJCPWDRSWTYIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O4/c22-16-10-20(11-17(23)21(16)9-13-5-3-7-25-13)18(24)15-8-12-4-1-2-6-14(12)19-15/h1-8,19H,9-11H2", "smiles": "O=C(N1CC(=O)N(Cc2occc2)C(=O)C1)c3cc4ccccc4[nH]3"}, {"compound_id": 3433282, "pref_name": "(E)-DIETHYL CINNAMAMIDO(2-FLUOROPHENYL)METHYLPHOSPHONATE", "inchikey": "CSWHSTRHFRNPNM-CCEZHUSRSA-N", "inchi": "InChI=1S/C20H23FNO4P/c1-3-25-27(24,26-4-2)20(17-12-8-9-13-18(17)21)22-19(23)15-14-16-10-6-5-7-11-16/h5-15,20H,3-4H2,1-2H3,(H,22,23)/b15-14+", "smiles": "CCOP(=O)(OCC)C(NC(=O)\\C=C\\c1ccccc1)c2ccccc2F"}, {"compound_id": 2125187, "pref_name": "ROSUVASTATIN CALCIUM", "inchikey": "LALFOYNTGMUKGG-BGRFNVSISA-L", "inchi": "InChI=1S/2C22H28FN3O6S.Ca/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*16-,17-;/m11./s1", "smiles": "CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]"}, {"compound_id": 2324044, "pref_name": "FOSLEVODOPA", "inchikey": "YNDMEEULGSTYJT-LURJTMIESA-N", "inchi": "InChI=1S/C9H12NO7P/c10-6(9(12)13)3-5-1-2-8(7(11)4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H2,14,15,16)/t6-/m0/s1", "smiles": "N[C@@H](Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)O"}, {"compound_id": 3253614, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-PROPYL-", "inchikey": "XFMPTZWVMVMELB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h4-11H,2-3H2,1H3", "smiles": "CCCc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3193400, "pref_name": "[D-ASP3,ADMADDA5,DHA7]MC-LR", "inchikey": "PEAMJSDEWPXKFC-ZXQKFZIYSA-N", "inchi": "InChI=1S/C48H70N10O13/c1-25(2)21-36-45(66)58-37(47(69)70)24-40(61)54-34(15-12-20-51-48(49)50)44(65)55-33(17-16-26(3)22-27(4)38(71-31(8)59)23-32-13-10-9-11-14-32)28(5)41(62)56-35(46(67)68)18-19-39(60)52-29(6)42(63)53-30(7)43(64)57-36/h9-11,13-14,16-17,22,25,27-28,30,33-38H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H,56,62)(H,57,64)(H,58,66)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,26-22+/t27-,28-,30+,33-,34-,35+,36-,37+,38-/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O"}, {"compound_id": 3250508, "pref_name": "ORBIFLOXACIN", "inchikey": "QIPQASLPWJVQMH-DTORHVGOSA-N", "inchi": "InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+", "smiles": "C[C@@H]1CN(C[C@@H](N1)C)c2c(c3c(c(=O)c(cn3C4CC4)C(=O)O)c(c2F)F)F"}, {"compound_id": 3229787, "pref_name": "ACETIC ACID, ISOCYANATO-, BUTYL ESTER", "inchikey": "RMZSOGJUEUFCBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-2-3-4-11-7(10)5-8-6-9/h2-5H2,1H3", "smiles": "CCCCOC(=O)CN=C=O"}, {"compound_id": 2321609, "pref_name": "GESTRINONE", "inchikey": "BJJXHLWLUDYTGC-ANULTFPQSA-N", "inchi": "InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC"}, {"compound_id": 3209596, "pref_name": "OCT-4-ENEDIOIC ACID", "inchikey": "LQVYKEXVMZXOAH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-2H,3-6H2,(H,9,10)(H,11,12)", "smiles": "O=C(O)CCC=CCCC(=O)O"}, {"compound_id": 3219557, "pref_name": "BENZENEMETHANAMINE, N-(1,1-DIMETHYLETHYL)-", "inchikey": "DLSOILHAKCBARI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3", "smiles": "CC(C)(C)[NH2+]Cc1ccccc1"}, {"compound_id": 3199649, "pref_name": "CYPROCONAZOLE", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3", "smiles": "CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O"}, {"compound_id": 3450271, "pref_name": "2-(5-{(R)-1-[4-(5-CHLORO-3-FLUOROPYRIDIN-2-YLOXY)PHENOXY]ETHYL}-1,3,4-OXADIAZOL-2-YLTHIO)ACETIC ACID", "inchikey": "OTVNHKLTOWGSND-SECBINFHSA-N", "inchi": "InChI=1S/C17H13ClFN3O5S/c1-9(15-21-22-17(27-15)28-8-14(23)24)25-11-2-4-12(5-3-11)26-16-13(19)6-10(18)7-20-16/h2-7,9H,8H2,1H3,(H,23,24)/t9-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)c3oc(SCC(=O)O)nn3"}, {"compound_id": 3449223, "pref_name": "BUTYL 3-(4-HYDROXYPHENYL)ACRYLATE", "inchikey": "XEPISKMSORQJRU-RMKNXTFCSA-N", "inchi": "InChI=1S/C13H16O3/c1-2-3-10-16-13(15)9-6-11-4-7-12(14)8-5-11/h4-9,14H,2-3,10H2,1H3/b9-6+", "smiles": "CCCCOC(=O)\\C=C\\c1ccc(O)cc1"}, {"compound_id": 3455925, "pref_name": "(Z)-5-METHYL-2-PHENYLMETHYLENE-4,6-DIMETHOXY-3(2H)-BENZOFURANONE", "inchikey": "QTUOTYUBROUKLP-DHDCSXOGSA-N", "inchi": "InChI=1S/C18H16O4/c1-11-13(20-2)10-14-16(18(11)21-3)17(19)15(22-14)9-12-7-5-4-6-8-12/h4-10H,1-3H3/b15-9-", "smiles": "COc1cc2O\\C(=C/c3ccccc3)\\C(=O)c2c(OC)c1C"}, {"compound_id": 3446632, "pref_name": "2-BROMO-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "QZJANWLGIWMKMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3BrF3N3OS/c6-1-2(13)10-4-12-11-3(14-4)5(7,8)9/h1H2,(H,10,12,13)", "smiles": "FC(F)(F)c1nnc(NC(=O)CBr)s1"}, {"compound_id": 3222933, "pref_name": "METOCINIUM IODIDE", "inchikey": "IHRPDXFOMLCPIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24NO3/c1-20(2,3)14-15-23-18(21)19(22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,22H,14-15H2,1-3H3/q+1", "smiles": "[I-].C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c2ccccc2"}, {"compound_id": 3211567, "pref_name": "4-METHYLIMIDAZOLIDINE-2-THIONE", "inchikey": "NGZJXCFNBVJLQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2S/c1-3-2-5-4(7)6-3/h3H,2H2,1H3,(H2,5,6,7)", "smiles": "CC1CNC(=S)N1"}, {"compound_id": 3193603, "pref_name": "BUTYRYL TRIHEXYL CITRATE", "inchikey": "GWVUTNGDMGTPFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3", "smiles": "CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC"}, {"compound_id": 3450766, "pref_name": "REMIROL", "inchikey": "DCPNTPRATXCEIF-JTQLQIEISA-N", "inchi": "InChI=1S/C14H16O4/c1-7(2)10-5-9-11(18-10)6-12(17-4)13(8(3)15)14(9)16/h6,10,16H,1,5H2,2-4H3/t10-/m0/s1", "smiles": "COc1cc2O[C@@H](Cc2c(O)c1C(=O)C)C(=C)C"}, {"compound_id": 2324591, "pref_name": "FOSCICLOPIROX", "inchikey": "NTKBXPWLNROYPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20NO6P/c1-10-7-12(11-5-3-2-4-6-11)14(13(15)8-10)19-9-20-21(16,17)18/h7-8,11H,2-6,9H2,1H3,(H2,16,17,18)", "smiles": "Cc1cc(C2CCCCC2)n(OCOP(=O)(O)O)c(=O)c1"}, {"compound_id": 3437699, "pref_name": "4-AMINO-1-PENTYLPYRIDINIUM BROMIDE", "inchikey": "UTHQQAOXJRZDEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2.BrH/c1-2-3-4-7-12-8-5-10(11)6-9-12;/h5-6,8-9,11H,2-4,7H2,1H3;1H", "smiles": "[Br-].CCCCC[n+]1ccc(N)cc1"}, {"compound_id": 3194910, "pref_name": "(PERFLUORO-7-METHYLOCTYL)-2-HYDROXYPROPYL DIHYDROGEN PHOSPHATE", "inchikey": "SGZKPGFLGSWOJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8F19O5P/c13-4(14,1-3(32)2-36-37(33,34)35)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3,32H,1-2H2,(H2,33,34,35)", "smiles": "C(C(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)F)C(CO[P](=O)(O)O)O"}, {"compound_id": 2319389, "pref_name": "TICARCILLIN MONOSODIUM", "inchikey": "BVGLWBKHBMAPKY-QBGWIPKPSA-M", "inchi": "InChI=1S/C15H16N2O6S2.Na.H2O/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;1H2/q;+1;/p-1/t7-,8-,9+,12-;;/m1../s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)[O-].O.[Na+]"}, {"compound_id": 3244621, "pref_name": "CP-24,877", "inchikey": "WOQYMYPQXQHYGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8,11H,5H2", "smiles": "NC=C1/Cc2ccccc2C1=O"}, {"compound_id": 3460764, "pref_name": "3-(2-METHOXYPHENYL)-2-(2-(4-METHYLPIPERAZIN-1-YL)-4-PHENYLTHIAZOL-5-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "GCABMWYGGCZDTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27N5O2S/c1-32-16-18-33(19-17-32)29-31-25(20-10-4-3-5-11-20)26(37-29)27-30-22-13-7-6-12-21(22)28(35)34(27)23-14-8-9-15-24(23)36-2/h3-15H,16-19H2,1-2H3", "smiles": "COc1ccccc1N2C(=O)c3ccccc3N=C2c4sc(nc4c5ccccc5)N6CCN(C)CC6"}, {"compound_id": 3260331, "pref_name": "N-[(6-CHLORO-3-PYRIDINYL)METHYL]-2,2-DIFLUOROETHANAMINE", "inchikey": "QDQGMLOVCICKPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClF2N2/c9-7-2-1-6(4-13-7)3-12-5-8(10)11/h1-2,4,8,12H,3,5H2", "smiles": "FC(F)CNCc1ccc(Cl)nc1"}, {"compound_id": 3223705, "pref_name": "DIETHYLQUINOLINE", "inchikey": "KXXUQZRDMOQZFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-3-10-5-8-13-11(9-10)6-7-12(4-2)14-13/h5-9H,3-4H2,1-2H3", "smiles": "CCc1ccc2nc(CC)ccc2c1"}, {"compound_id": 3200629, "pref_name": "FLUORINATED TRIETHYLENE GLYCOL MONOMETHYL ETHER", "inchikey": "PGUFRYZQAPBGDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F13O4/c8-2(9,1-21)22-3(10,11)4(12,13)23-5(14,15)6(16,17)24-7(18,19)20/h21H,1H2", "smiles": "OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F"}, {"compound_id": 3208760, "pref_name": "BIS(4-CHLORO-3-NITROPHENYL) SULPHONE", "inchikey": "YSEMNCKHWQEMTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H", "smiles": "[O-][N+](=O)c1c(Cl)ccc(c1)S(=O)(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3446271, "pref_name": "2-(4-(2-AMINO-6-(3-BROMOPHENYL)PYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE5,5-DIOXIDE", "inchikey": "IGOWYAZMDUGBBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21BrN6O2S/c1-16-26-25(21-8-3-4-9-24(21)37(35,36)33(26)2)32-34(16)20-12-10-17(11-13-20)22-15-23(31-27(29)30-22)18-6-5-7-19(28)14-18/h3-15H,1-2H3,(H2,29,30,31)", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)c5cc(nc(N)n5)c6cccc(Br)c6"}, {"compound_id": 3235363, "pref_name": "PROPIONOHYDROXAMIC ACID", "inchikey": "RSIPQHOWTCNEBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-2-3(5)4-6/h6H,2H2,1H3,(H,4,5)", "smiles": "CCC(=O)NO"}, {"compound_id": 3224114, "pref_name": "4-[2-(ACRYLOYLOXY)ETHOXY]-4-OXOBUTANOIC ACID", "inchikey": "UZDMJPAQQFSMMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O6/c1-2-8(12)14-5-6-15-9(13)4-3-7(10)11/h2H,1,3-6H2,(H,10,11)", "smiles": "OC(=O)CCC(=O)OCCOC(=O)C=C"}, {"compound_id": 3459284, "pref_name": "4-ETHOXYCARBONYL-1-{[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETYL}THIOSEMICARBAZIDE", "inchikey": "OUSIUGDOMMNLFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N6O3S2/c1-2-29-20(28)21-18(30)24-22-16(27)13-31-19-25-23-17(14-9-5-3-6-10-14)26(19)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,22,27)(H2,21,24,28,30)", "smiles": "CCOC(=O)NC(=S)NNC(=O)CSc1nnc(c2ccccc2)n1c3ccccc3"}, {"compound_id": 3209142, "pref_name": "BUCROMARONE", "inchikey": "DYGLNTZLBQBOPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3", "smiles": "CCCCN(CCCC)CCCOc1c(C)cc(cc1C)C(=O)C2=CC(=O)c3ccccc3O2"}, {"compound_id": 3443777, "pref_name": "4-(2-PHENOXYPHENYL)-1-(1-PHENYLETHYLIDENE)SEMICARBAZIDE", "inchikey": "CCZIKAIXHCQVHE-XQNSMLJCSA-N", "inchi": "InChI=1S/C21H19N3O2/c1-16(17-10-4-2-5-11-17)23-24-21(25)22-19-14-8-9-15-20(19)26-18-12-6-3-7-13-18/h2-15H,1H3,(H2,22,24,25)/b23-16+", "smiles": "C\\C(=N/NC(=O)Nc1ccccc1Oc2ccccc2)\\c3ccccc3"}, {"compound_id": 3243285, "pref_name": "2-AMINO-4-(METHYLSULPHINYL)BUTYRIC ACID", "inchikey": "QEFRNWWLZKMPFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)", "smiles": "CS(=O)CCC(N)C(=O)O"}, {"compound_id": 3433618, "pref_name": "(+/-)-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "WLYUMBPDHPMKHM-RNFRBKRXSA-N", "inchi": "InChI=1S/C8H12O2/c9-8-7-4-2-1-3-6(7)5-10-8/h6-7H,1-5H2/t6-,7-/m1/s1", "smiles": "O=C1OC[C@H]2CCCC[C@@H]12"}, {"compound_id": 3210754, "pref_name": "N-[2-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]-9-OCTADECENAMIDE", "inchikey": "SXOWMZMPDLJQJP-MDZDMXLPSA-N", "inchi": "InChI=1S/C26H55N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)31-25-24-30-23-22-29-21-20-28-19-18-27/h9-10,28-30H,2-8,11-25,27H2,1H3,(H,31,32)/b10-9+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)NCCNCCNCCNCCN"}, {"compound_id": 3432142, "pref_name": "HAPLAMINE", "inchikey": "IXRKDGGGFFCRIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17)", "smiles": "COc1ccc2NC(=O)C3=C(OC(C)(C)C=C3)c2c1"}, {"compound_id": 3201145, "pref_name": "OCTAMETHYLSILANETETRAMINE", "inchikey": "SSCVMVQLICADPI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H24N4Si/c1-9(2)13(10(3)4,11(5)6)12(7)8/h1-8H3", "smiles": "N(C)(C)[Si](N(C)C)(N(C)C)N(C)C"}, {"compound_id": 3223821, "pref_name": "N-(CYCLOHEX-1-EN-1-YL)PYRROLIDINE", "inchikey": "KTZNVZJECQAMBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h6H,1-5,7-9H2", "smiles": "C1CCN(C1)C1=CCCCC1"}, {"compound_id": 3454986, "pref_name": "N-TERT-BUTYL-N'-(4-TERT-BUTYLBENZOYL)-2-CHLOROBENZOHYDRAZIDE", "inchikey": "JDCPUULEWGMMGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27ClN2O2/c1-21(2,3)16-13-11-15(12-14-16)19(26)24-25(22(4,5)6)20(27)17-9-7-8-10-18(17)23/h7-14H,1-6H3,(H,24,26)", "smiles": "CC(C)(C)N(NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)c2ccccc2Cl"}, {"compound_id": 3241739, "pref_name": "5,5'-[VINYLENEBIS[(3-SULPHO-P-PHENYLENE)AZO]]BIS[3-METHYLSALICYLIC] ACID, LITHIUM SODIUM SALT, COMPOUND WITH 2,2'-(METHYLIMINO)DIETHANOL", "inchikey": "VKNIRGWYPHVRKK-GHZMATGYSA-N", "inchi": "InChI=1S/C30H24N4O12S2/c1-15-9-20(12-22(27(15)35)29(37)38)32-31-19-7-6-18(25(14-19)47(41,42)43)5-3-17-4-8-24(26(11-17)48(44,45)46)34-33-21-10-16(2)28(36)23(13-21)30(39)40/h3-14,20-21H,1-2H3,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)/b5-3+,32-31+,34-33+", "smiles": "[Li+].[Na+].CN(CCO)CCO.CC1=CC(C=C(C(O)=O)C1=O)=N/Nc2ccc(C=Cc3ccc(NN=C4C=C(C)C(=O)C(=C4)C(O)=O)c(c3)[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O"}, {"compound_id": 3448705, "pref_name": "5,6-DIMETHYL-1-(4-METHYLBENZYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "PRIOFQYYSHATGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c1-12-4-6-15(7-5-12)10-19-11-18-16-8-13(2)14(3)9-17(16)19/h4-9,11H,10H2,1-3H3", "smiles": "Cc1ccc(Cn2cnc3cc(C)c(C)cc23)cc1"}, {"compound_id": 3434093, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-4-ETHYL-6-ISOPROPOXY-1-METHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "WOXIFYBESQTQTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClN4O3/c1-5-13-8-15(25-11(2)3)21(4)17(16(13)22(23)24)20-10-12-6-7-14(18)19-9-12/h6-7,9,11,13,15,20H,5,8,10H2,1-4H3", "smiles": "CCC1CC(OC(C)C)N(C)C(=C1[N+](=O)[O-])NCc2ccc(Cl)nc2"}, {"compound_id": 3201192, "pref_name": "4,4'-DIFLUOROBIPHENYL", "inchikey": "PZDAAZQDQJGXSW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8F2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H", "smiles": "FC=1C=CC(=CC1)C2=CC=C(F)C=C2"}, {"compound_id": 3250227, "pref_name": "SODIUM HYDROGEN N-[2-(SULPHONATOOXY)ETHYL]LAURAMIDATE", "inchikey": "VOARWFBIDIEJLM-UHFFFAOYSA-M", "inchi": "InChI=1/C14H29NO5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20-21(17,18)19;/h2-13H2,1H3,(H,15,16)(H,17,18,19);/q;+1/p-1/rC14H28NNaO5S/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-20-22(18,19)21-16/h2-13H2,1H3,(H,15,17)", "smiles": "CCCCCCCCCCCC(=O)NCCOS(=O)(=O)O[Na]"}, {"compound_id": 3211920, "pref_name": "SIZOFIRAN", "inchikey": "WDQLRUYAYXDIFW-RWKIJVEZSA-N", "inchi": "InChI=1S/C24H42O21/c25-1-5-9(28)13(32)15(34)22(41-5)39-4-8-12(31)20(45-23-16(35)14(33)10(29)6(2-26)42-23)18(37)24(43-8)44-19-11(30)7(3-27)40-21(38)17(19)36/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21-,22-,23+,24+/m1/s1", "smiles": "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@H]3O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3213770, "pref_name": "BUTANE, 2-ETHOXY-2-METHYL-", "inchikey": "KFRVYYGHSPLXSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-5-7(3,4)8-6-2/h5-6H2,1-4H3", "smiles": "CCOC(C)(C)CC"}, {"compound_id": 3247346, "pref_name": "1-(4-AMINOPHENYL)-2,3-DIHYDRO-1,3,3-TRIMETHYL-1H-INDEN-5-AMINE", "inchikey": "CGSKOGYKWHUSLC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22N2/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)15-9-8-14(20)10-16(15)17/h4-10H,11,19-20H2,1-3H3", "smiles": "NC1=CC=C(C=C1)C2(C3=CC=C(N)C=C3C(C)(C)C2)C"}, {"compound_id": 3444771, "pref_name": "N-(1,8-DIACETYL-7,9-BIS(4-METHOXYPHENYL)-6-METHYL-4-THIA-1,2,8-TRIAZASPIRO[4.5]DEC-2-EN-3-YL)ACETAMIDE", "inchikey": "OLIQQQSQJQLMFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32N4O5S/c1-16-25(21-9-13-23(36-6)14-10-21)30(18(3)33)24(20-7-11-22(35-5)12-8-20)15-27(16)31(19(4)34)29-26(37-27)28-17(2)32/h7-14,16,24-25H,15H2,1-6H3,(H,28,29,32)", "smiles": "COc1ccc(cc1)C2CC3(SC(=NN3C(=O)C)NC(=O)C)C(C)C(N2C(=O)C)c4ccc(OC)cc4"}, {"compound_id": 3257468, "pref_name": "6-CHLORO-2-(6-CHLORO-3-OXOBENZO[B]THIEN-2(3H)-YLIDENE)BENZO[B]THIOPHENE-3(2H)-ONE", "inchikey": "KOAKDLSQLKOGDY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H6Cl2O2S2/c17-7-1-3-9-11(5-7)21-15(13(9)19)16-14(20)10-4-2-8(18)6-12(10)22-16/h1-6H", "smiles": "O=C1C(SC2=CC(Cl)=CC=C12)=C3SC4=CC(Cl)=CC=C4C3=O"}, {"compound_id": 3205119, "pref_name": "TETRADECANAMIDE, N-[3-(DIMETHYLAMINO)PROPYL]-", "inchikey": "IFYDWYVPVAMGRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H40N2O/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(22)20-17-15-18-21(2)3/h4-18H2,1-3H3,(H,20,22)", "smiles": "CCCCCCCCCCCCCC(=O)NCCCN(C)C"}, {"compound_id": 3435287, "pref_name": "METHYL 2-((5-(PYRIDIN-4-YL)-1H-1,2,4-TRIAZOL-3-YL)DISULFANYL)BENZOATE", "inchikey": "SBWJBBROYAAXPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4O2S2/c1-21-14(20)11-4-2-3-5-12(11)22-23-15-17-13(18-19-15)10-6-8-16-9-7-10/h2-9H,1H3,(H,17,18,19)", "smiles": "COC(=O)c1ccccc1SSc2n[nH]c(n2)c3ccncc3"}, {"compound_id": 3439335, "pref_name": "METHYL 2-(5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-2H-1,2,3-TRIAZOL-2-YL)ACETATE", "inchikey": "ANJYXBMUBJYAGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl3N3O2/c1-25-15(24)9-23-21-16(10-2-4-11(18)5-3-10)17(22-23)13-7-6-12(19)8-14(13)20/h2-8H,9H2,1H3", "smiles": "COC(=O)Cn1nc(c2ccc(Cl)cc2)c(n1)c3ccc(Cl)cc3Cl"}, {"compound_id": 3454755, "pref_name": "(E)-METHYL 2-(2-((2-(2,6-DICHLOROPHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "NNKMVNYPDYEHML-NTCAYCPXSA-N", "inchi": "InChI=1S/C23H18Cl2F3N3O4/c1-33-12-15(21(32)34-2)14-7-4-3-6-13(14)11-35-19-10-18(23(26,27)28)29-22(30-19)31-20-16(24)8-5-9-17(20)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b15-12+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3c(Cl)cccc3Cl)n2)C(F)(F)F"}, {"compound_id": 2127594, "pref_name": "OLICERIDINE", "inchikey": "DMNOVGJWPASQDL-OAQYLSRUSA-N", "inchi": "InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1", "smiles": "COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1"}, {"compound_id": 2123774, "pref_name": "DULOXETINE HYDROCHLORIDE", "inchikey": "BFFSMCNJSOPUAY-LMOVPXPDSA-N", "inchi": "InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1", "smiles": "CNCC[C@H](Oc1cccc2ccccc12)c1cccs1.Cl"}, {"compound_id": 3235411, "pref_name": "BENZENESULFONYL CHLORIDE, 4-BROMO-", "inchikey": "KMMHZIBWCXYAAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrClO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H", "smiles": "ClS(=O)(=O)c1ccc(Br)cc1"}, {"compound_id": 3211185, "pref_name": "TRIS(1,3-DICHLOROPROPYL) PHOSPHATE", "inchikey": "DHNUXDYAOVSGII-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15Cl6O4P/c10-4-1-7(13)17-20(16,18-8(14)2-5-11)19-9(15)3-6-12/h7-9H,1-6H2", "smiles": "O=P(OC(Cl)CCCl)(OC(Cl)CCCl)OC(Cl)CCCl"}, {"compound_id": 3260581, "pref_name": "[ACETYL(2-FLUOROPHENYL)ACETIC ACID", "inchikey": "KBCTYIGQRPRHST-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9FO3/c1-6(12)9(10(13)14)7-4-2-3-5-8(7)11/h2-5,9H,1H3,(H,13,14)", "smiles": "CC(=O)C(C(O)=O)c1ccccc1F"}, {"compound_id": 3198392, "pref_name": "LINALYL ACETATE", "inchikey": "UWKAYLJWKGQEPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3", "smiles": "CC(=CCCC(C)(C=C)OC(=O)C)C"}, {"compound_id": 3251504, "pref_name": "CYCLOPENTYLIDENECYCLOPENTAN-2-ONE", "inchikey": "NYSYNXRPXJZYFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c11-10-7-3-6-9(10)8-4-1-2-5-8/h1-7H2", "smiles": "O=C1CCCC1=C1CCCC1"}, {"compound_id": 3431463, "pref_name": "INDOLE-3-BUTYRIC ACID", "inchikey": "JTEDVYBZBROSJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)", "smiles": "OC(=O)CCCc1c[nH]c2ccccc12"}, {"compound_id": 3245538, "pref_name": "2-(2,2-DIMETHYLPROPYL)-4,4-DIMETHYLPENTANOIC ACID", "inchikey": "PQKYLIYFBFVIOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-11(2,3)7-9(10(13)14)8-12(4,5)6/h9H,7-8H2,1-6H3,(H,13,14)", "smiles": "CC(C)(C)CC(CC(C)(C)C)C(O)=O"}, {"compound_id": 3256048, "pref_name": "ETHYL 5-METHYLHEX-2-ENOATE", "inchikey": "XBRGZVMBYLXWTE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-4-11-9(10)7-5-6-8(2)3/h5,7-8H,4,6H2,1-3H3", "smiles": "O=C(OCC)C=CCC(C)C"}, {"compound_id": 2319984, "pref_name": "GLYCYRRHIZIN", "inchikey": "LPLVUJXQOOQHMX-QWBHMCJMSA-N", "inchi": "InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1", "smiles": "CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12"}, {"compound_id": 3257073, "pref_name": "3,3,4,4-TETRAFLUOROPYRROLIDINE HYDROCHLORIDE", "inchikey": "KPTMFLKIYHWQPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5F4N/c5-3(6)1-9-2-4(3,7)8/h9H,1-2H2", "smiles": "Cl.FC1(F)CNCC1(F)F"}, {"compound_id": 3235606, "pref_name": "SOLPECAINOL", "inchikey": "DQAFKLGCFBLEOM-JCGIZDLHSA-N", "inchi": "InChI=1S/C18H23NO3/c1-14(13-22-16-10-6-3-7-11-16)19-17(12-20)18(21)15-8-4-2-5-9-15/h2-11,14,17-21H,12-13H2,1H3/t14-,17-,18+/m0/s1", "smiles": "C[C@@H](COc1ccccc1)N[C@@H](CO)[C@H](O)c2ccccc2"}, {"compound_id": 3450475, "pref_name": "3,9-DIFLUORO-2,8-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "XMLPUTYHQQNJHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F2N2/c1-10-3-12-7-20-9-21(16(12)5-14(10)18)8-13-4-11(2)15(19)6-17(13)20/h3-6H,7-9H2,1-2H3", "smiles": "Cc1cc2CN3CN(Cc4cc(C)c(F)cc34)c2cc1F"}, {"compound_id": 3434170, "pref_name": "BUTYL 7-AMINOPHENAZINE-1-CARBOXYLATE", "inchikey": "OWYZCGYCTMBZHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O2/c1-2-3-9-22-17(21)12-5-4-6-14-16(12)20-13-8-7-11(18)10-15(13)19-14/h4-8,10H,2-3,9,18H2,1H3", "smiles": "CCCCOC(=O)c1cccc2nc3cc(N)ccc3nc12"}, {"compound_id": 3235313, "pref_name": "PARSALMIDE", "inchikey": "DXHYQIJBUNRPJT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18N2O2/c1-3-5-8-16-14(17)12-10-11(15)6-7-13(12)18-9-4-2/h2,6-7,10H,3,5,8-9,15H2,1H3,(H,16,17)", "smiles": "O=C(NCCCC)C1=CC(N)=CC=C1OCC#C"}, {"compound_id": 3255531, "pref_name": "2-[[[[2-METHYL-5-[[[4-[METHYL[(PENTADECAFLUOROHEPTYL)SULPHONYL]AMINO]BUTOXY]CARBONYL]AMINO]PHENYL]AMINO]CARBONYL]OXY]PROPYL METHACRYLATE", "inchikey": "KRFXHCMETSLMGI-UHFFFAOYSA-N", "inchi": "InChI=1/C28H30F15N3O8S/c1-14(2)19(47)53-13-16(4)54-21(49)45-18-12-17(9-8-15(18)3)44-20(48)52-11-7-6-10-46(5)55(50,51)28(42,43)26(37,38)24(33,34)22(29,30)23(31,32)25(35,36)27(39,40)41/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,44,48)(H,45,49)", "smiles": "O=C(OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC1=CC=C(C(=C1)NC(=O)OC(C)COC(=O)C(=C)C)C"}, {"compound_id": 3448760, "pref_name": "N1-(4-(2,6-DICHLOROPHENYL)THIAZOL-2-YL)-N4,N4-DIMETHYLBENZENE-1,4-DIAMINE", "inchikey": "WHDYQHGSCKOMDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl2N3S/c1-22(2)12-8-6-11(7-9-12)20-17-21-15(10-23-17)16-13(18)4-3-5-14(16)19/h3-10H,1-2H3,(H,20,21)", "smiles": "CN(C)c1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3255595, "pref_name": "CYCLODODECANEDIOL", "inchikey": "MGBBJDOYTDFYHH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-12/h13-14H,1-11H2", "smiles": "OC1(O)CCCCCCCCCCC1"}, {"compound_id": 3243465, "pref_name": "2,2''-DIMETHYL-P-TERPHENYL", "inchikey": "MSMADJZSMBWBTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18/c1-15-7-3-5-9-19(15)17-11-13-18(14-12-17)20-10-6-4-8-16(20)2/h3-14H,1-2H3", "smiles": "Cc1c(cccc1)c1ccc(cc1)c1c(C)cccc1"}, {"compound_id": 3228439, "pref_name": "1,1,1,2,2,3,3,5,6,6,6-UNDECAFLUORO-4,4,5-TRIS(TRIFLUOROMETHYL)HEXANE", "inchikey": "XQSZQLMIDYQHEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F20/c10-2(7(21,22)23,8(24,25)26)1(5(15,16)17,6(18,19)20)3(11,12)4(13,14)9(27,28)29", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3438609, "pref_name": "1-(4'-METHOXYPHENYL)-3-(4''-DIMETHYLAMINOPHENYL)-2-PRO", "inchikey": "VYCHTZRFUNDXSN-AWNIVKPZSA-N", "inchi": "InChI=1S/C18H19NO2/c1-19(2)16-9-4-14(5-10-16)6-13-18(20)15-7-11-17(21-3)12-8-15/h4-13H,1-3H3/b13-6+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccc(cc2)N(C)C"}, {"compound_id": 3435324, "pref_name": "(2,4-DICHLOROBENZYLIDENE)(4-FLUOROPHENYL)AMINE", "inchikey": "VZXFXPRRAFAHIZ-CAOOACKPSA-N", "inchi": "InChI=1S/C13H8Cl2FN/c14-10-2-1-9(13(15)7-10)8-17-12-5-3-11(16)4-6-12/h1-8H/b17-8+", "smiles": "Fc1ccc(cc1)\\N=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3255303, "pref_name": "HYDROXYPOLYESTER ACRYLATE", "inchikey": "RFCHIDVGNNTTBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O7/c1-2-15(19)23-13-14-24-17(21)10-6-4-8-12-22-16(20)9-5-3-7-11-18/h2,18H,1,3-14H2", "smiles": "OCCCCCC(=O)OCCCCCC(=O)OCCOC(=O)C=C"}, {"compound_id": 3202401, "pref_name": "BENZOIC ACID, 2,4-DINITRO-", "inchikey": "ZIIGSRYPZWDGBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3H,(H,10,11)", "smiles": "OC(=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3223868, "pref_name": "5-BROMO-3-NITRO-2-PYRIDONE", "inchikey": "WXRLCVUDLFFTFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3BrN2O3/c6-3-1-4(8(10)11)5(9)7-2-3/h1-2H,(H,7,9)", "smiles": "[O-][N+](=O)c1cc(Br)c[nH]c1=O"}, {"compound_id": 3432168, "pref_name": "7-METHOXYCHROMONE", "inchikey": "ZIPLCYUNFCYCCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O3/c1-12-7-2-3-8-9(11)4-5-13-10(8)6-7/h2-6H,1H3", "smiles": "COc1ccc2C(=O)C=COc2c1"}, {"compound_id": 3255275, "pref_name": "TETRADECANE, 2,6,10-TRIMETHYL-", "inchikey": "IMTCMWSWXFQQDL-UHFFFAOYSA-N", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC"}, {"compound_id": 3442136, "pref_name": "3-BROMO-N-(4-BROMO-2,6-DIMETHYLPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "KUVAWVKAIBDUJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Br2ClN4O/c1-9-6-11(18)7-10(2)15(9)22-17(25)13-8-14(19)23-24(13)16-12(20)4-3-5-21-16/h3-8H,1-2H3,(H,22,25)", "smiles": "Cc1cc(Br)cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl"}, {"compound_id": 3252203, "pref_name": "PHENOL, 2-IODO-, ACETATE", "inchikey": "SNIVHZRVLQLTLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7IO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2-5H,1H3", "smiles": "CC(=O)Oc1c(I)cccc1"}, {"compound_id": 3202669, "pref_name": "2-ETHYLHEXYL METHYL TEREPHTHALATE", "inchikey": "KHDNBLKBTBOSDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24O4/c1-4-6-7-13(5-2)12-21-17(19)15-10-8-14(9-11-15)16(18)20-3/h8-11,13H,4-7,12H2,1-3H3", "smiles": "O=C(OC)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC"}, {"compound_id": 3239022, "pref_name": "CYCLOHEXANOL, 2-(1,1-DIMETHYLETHYL)-, (1R,2R)-REL-", "inchikey": "DLTWBMHADAJAAZ-DTWKUNHWSA-N", "inchi": "InChI=1S/C10H20O/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3/t8-,9+/m0/s1", "smiles": "CC(C)(C)[C@H]1CCCC[C@H]1O"}, {"compound_id": 3433653, "pref_name": "3-NITRO-N-(16-OXOOXACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "QNRXPEFOWUDCHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32N2O6S/c24-21-15-8-6-4-2-1-3-5-7-11-18(12-10-16-29-21)22-30(27,28)20-14-9-13-19(17-20)23(25)26/h9,13-14,17-18,22H,1-8,10-12,15-16H2", "smiles": "[O-][N+](=O)c1cccc(c1)S(=O)(=O)NC2CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3437839, "pref_name": "5-AMINO-1-(4-BROMOPHENYL)-3-(4-METHYLPHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE", "inchikey": "FBWYZJDSKZTWTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrN3O/c1-11-2-4-12(5-3-11)16-15(10-22)17(19)21(20-16)14-8-6-13(18)7-9-14/h2-10H,19H2,1H3", "smiles": "Cc1ccc(cc1)c2nn(c(N)c2C=O)c3ccc(Br)cc3"}, {"compound_id": 3259886, "pref_name": "TETRADECAN-6-ONE", "inchikey": "OAFHCOXSIJKFEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O/c1-3-5-7-8-9-11-13-14(15)12-10-6-4-2/h3-13H2,1-2H3", "smiles": "CCCCCCCCC(=O)CCCCC"}, {"compound_id": 3205244, "pref_name": "D-GLUCARO-3,6-LACTONE", "inchikey": "XECPAIJNBXCOBO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)", "smiles": "O=C(O)C(O)C1OC(=O)C(O)C1O"}, {"compound_id": 3250641, "pref_name": "PERFLUOROPENT-1-ENE", "inchikey": "PBWHQPOHADDEFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F10/c6-1(2(7)8)3(9,10)4(11,12)5(13,14)15", "smiles": "FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3253036, "pref_name": "N,N'-BIS(4-AMINOPHENYL)ADIPAMIDE", "inchikey": "HVCRWARLEIATFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4O2/c19-13-5-9-15(10-6-13)21-17(23)3-1-2-4-18(24)22-16-11-7-14(20)8-12-16/h5-12H,1-4,19-20H2,(H,21,23)(H,22,24)", "smiles": "Nc1ccc(NC(=O)CCCCC(=O)Nc2ccc(N)cc2)cc1"}, {"compound_id": 3234720, "pref_name": "A-AMANITIN", "inchikey": "CIORWBWIBBPXCG-JZTFPUPKSA-N", "inchi": "InChI=1/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)", "smiles": "O=C(N)CC1NC(=O)C2NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C3N(C1=O)CC(O)C3)C(C)C(O)CO)CC=4C=5C=CC(O)=CC5NC4S(=O)C2)C(C)CC"}, {"compound_id": 3194053, "pref_name": "ARAMITE", "inchikey": "YKFRAOGHWKADFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3", "smiles": "CC(COc1ccc(cc1)C(C)(C)C)OS(=O)OCCCl"}, {"compound_id": 3204536, "pref_name": "4,7-METHANO-1H-INDENE-2-METHANOL, OCTAHYDRO-, 2-ACETATE", "inchikey": "DOTCCDYHDBZAAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-8(14)15-7-9-4-12-10-2-3-11(6-10)13(12)5-9/h9-13H,2-7H2,1H3", "smiles": "CC(=O)OCC1CC2C3CCC(C3)C2C1"}, {"compound_id": 2127390, "pref_name": "MIVACURIUM", "inchikey": "ILVYCEVXHALBSC-OTBYEXOQSA-N", "inchi": "InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1", "smiles": "COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2"}, {"compound_id": 3238254, "pref_name": "CYANOGUANIDINE", "inchikey": "QGBSISYHAICWAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)", "smiles": "NC(N)=NC#N"}, {"compound_id": 3220645, "pref_name": "8-[2-(4-AMINO-2-NITROPHENYL)DIAZENYL]-7-HYDROXY-N,N,N-TRIMETHYL-2-NAPHTHALENAMINIUM", "inchikey": "ACJZSAIXKMKOEZ-UHFFFAOYSA-O", "inchi": "InChI=1S/C19H19N5O3/c1-24(2,3)14-7-4-12-5-9-18(25)19(15(12)11-14)22-21-16-8-6-13(20)10-17(16)23(26)27/h4-11H,1-3H3,(H2-,20,21,22,25)/p+1", "smiles": "[Cl-].C[N+](C)(C)c1ccc2C=CC(=O)C(=N/Nc3ccc(N)cc3[N+]([O-])=O)c2c1"}, {"compound_id": 3256615, "pref_name": "5-METHOXY-4-METHYL-2-[[2-(METHYLSULPHONYL)-4-NITROPHENYL]AZO]BENZENEDIAZONIUM HYDROGEN SULPHATE", "inchikey": "JGDHHRQPMONWPG-UHFFFAOYSA-M", "inchi": "InChI=1/C15H14N5O5S.H2O4S.H2/c1-9-6-13(12(17-16)8-14(9)25-2)19-18-11-5-4-10(20(21)22)7-15(11)26(3,23)24;1-5(2,3)4;/h4-8H,1-3H3;(H2,1,2,3,4);1H/q+1;;+1/p-2", "smiles": "[H+].N#[N+]C=1C=C(OC)C(=CC1N=NC2=CC=C(C=C2S(=O)(=O)C)[N+](=O)[O-])C.O=S(=O)([O-])[O-]"}, {"compound_id": 3429152, "pref_name": "3,5-O-DIMETHYLPINOSYLVIN", "inchikey": "BIYGTLDPTJMNET-CMDGGOBGSA-N", "inchi": "InChI=1S/C16H16O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+", "smiles": "COc1cc(OC)cc(\\C=C\\c2ccccc2)c1"}, {"compound_id": 3235897, "pref_name": "BENZYLDIMETHYLDODECYLAMMONIUM CHLORIDE (BDDAC)", "inchikey": "JBIROUFYLSSYDX-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1"}, {"compound_id": 3230630, "pref_name": "1-ACETYL-3,5-BIS(PERFLUOROHEXYL)PYRAZOLE", "inchikey": "IQHPIVLECIKIGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H4F26N2O/c1-3(46)45-5(7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)17(41,42)43)2-4(44-45)6(18,19)8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)40/h2H,1H3", "smiles": "CC(=O)N1N=C(C=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3256304, "pref_name": "AZOBISISOBUTYRONITRILE", "inchikey": "OZAIFHULBGXAKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3", "smiles": "CC(C)(N=NC(C)(C)C#N)C#N"}, {"compound_id": 3255813, "pref_name": "N-OLEYLSTEARAMIDE", "inchikey": "PECBPCUKEFYARY-ZPHPHTNESA-N", "inchi": "InChI=1/C36H71NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-35H2,1-2H3,(H,37,38)", "smiles": "O=C(NCCCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3204989, "pref_name": "ZEARALANONE", "inchikey": "APJDQUGPCJRQRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3", "smiles": "CC1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1"}, {"compound_id": 3258841, "pref_name": "2,2-DIPROPYLPENTANOIC ACID", "inchikey": "UMJGAWHIMHSGMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-9H2,1-3H3,(H,12,13)", "smiles": "CCCC(CCC)(CCC)C(=O)O"}, {"compound_id": 3229478, "pref_name": "BENZOYLOXYPAEONIFLORIN", "inchikey": "VIWQCBZFJFSCLC-HRCYFWENSA-N", "inchi": "InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1", "smiles": "C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O"}, {"compound_id": 3225873, "pref_name": "1,4-DIHYDRO-6-METHOXY-7-NITROQUINOXALINE-2,3-DIONE", "inchikey": "ALRTZORJZUBQGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N3O5/c1-17-7-3-5-4(2-6(7)12(15)16)10-8(13)9(14)11-5/h2-3H,1H3,(H,10,13)(H,11,14)", "smiles": "COc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+]([O-])=O"}, {"compound_id": 2321507, "pref_name": "SULFACARBAMIDE", "inchikey": "WVAKABMNNSMCDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)", "smiles": "NC(=O)NS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3259847, "pref_name": "CYCLOHEXANEETHANOL", "inchikey": "QJQZRLXDLORINA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c9-7-6-8-4-2-1-3-5-8/h8-9H,1-7H2", "smiles": "OCCC1CCCCC1"}, {"compound_id": 3452564, "pref_name": "1-BIPHENYL-4-YL-1-(5-PHENYL-BENZOFURAN-2-YL)PROPAN-1-OL", "inchikey": "LTWFIBRVPYAIDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24O2/c1-2-29(30,26-16-13-23(14-17-26)21-9-5-3-6-10-21)28-20-25-19-24(15-18-27(25)31-28)22-11-7-4-8-12-22/h3-20,30H,2H2,1H3", "smiles": "CCC(O)(c1oc2ccc(cc2c1)c3ccccc3)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3447649, "pref_name": "CLERODENDRIN F", "inchikey": "KKJMIDSUDJXHOU-URBJFOPDSA-N", "inchi": "InChI=1S/C33H44O14/c1-16-11-26(44-20(5)36)32(14-41-18(3)34)24(30(16,7)25-12-22-9-10-40-28(22)45-25)13-23(38)27(33(32)15-42-33)46-29(39)31(8,47-21(6)37)17(2)43-19(4)35/h9-11,17,22-28,38H,12-15H2,1-8H3/t17-,22-,23-,24-,25+,26+,27+,28+,30+,31-,32+,33-/m1/s1", "smiles": "C[C@@H](OC(=O)C)[C@@](C)(OC(=O)C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)C(=C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]15CO5)C"}, {"compound_id": 3244249, "pref_name": "RUSCOGENIN", "inchikey": "QMQIQBOGXYYATH-IDABPMKMSA-N", "inchi": "InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1", "smiles": "C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1"}, {"compound_id": 3427417, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(2-(2,5-DIMETHOXYPHENYL)-2-OXOETHYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "YFIVSTVKNZPDDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H31N7O4/c1-4-5-10-28-33-37(19-26(38)25-17-22(40-2)15-16-27(25)41-3)30(39)36(28)18-20-11-13-21(14-12-20)23-8-6-7-9-24(23)29-31-34-35-32-29/h6-9,11-17H,4-5,10,18-19H2,1-3H3,(H,31,32,34,35)", "smiles": "CCCCC1=NN(CC(=O)c2cc(OC)ccc2OC)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3243226, "pref_name": "2-[(2-HYDROXYPROPANOYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE", "inchikey": "CKXSSEHWXMVQRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12NO6P/c1-4(7)5(8)6-2-3-12-13(9,10)11/h4,7H,2-3H2,1H3,(H,6,8)(H2,9,10,11)", "smiles": "CC(C(=O)NCCOP(=O)(O)O)O"}, {"compound_id": 3223894, "pref_name": "3-(DIBUTYLAMINO)PROPANE-1,2-DIOL", "inchikey": "LQMJZQGFZJSAJH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H25NO2/c1-3-5-7-12(8-6-4-2)9-11(14)10-13/h11,13-14H,3-10H2,1-2H3", "smiles": "OCC(O)CN(CCCC)CCCC"}, {"compound_id": 2124639, "pref_name": "METHYLDOPA", "inchikey": "CJCSPKMFHVPWAR-JTQLQIEISA-N", "inchi": "InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1", "smiles": "C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O"}, {"compound_id": 3444170, "pref_name": "GR-190178", "inchikey": "JMYZRVLKUGNGNJ-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H18FN5O5/c1-27-5-11-13(25)14(26)17(28-11)23-7-21-12-15(19-6-20-16(12)23)22-8-2-3-10(24)9(18)4-8/h2-4,6-7,11,13-14,17,24-26H,5H2,1H3,(H,19,20,22)/t11-,13-,14-,17-/m1/s1", "smiles": "COC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(Nc4ccc(O)c(F)c4)ncnc23"}, {"compound_id": 3454712, "pref_name": "MILDIOMYCIN", "inchikey": "AEVNGQKCBVULBP-YARLIKFLSA-N", "inchi": "InChI=1S/C19H32N8O9/c20-10(7-29)15(31)25-11-1-2-12(27-5-8(6-28)14(21)26-18(27)34)36-13(11)19(35,16(32)33)3-9(30)4-24-17(22)23/h1-2,5,9-13,18,28-30,34-35H,3-4,6-7,20H2,(H2,21,26)(H,25,31)(H,32,33)(H4,22,23,24)/t9?,10-,11-,12+,13+,18?,19?/m0/s1", "smiles": "N[C@@H](CO)C(=O)N[C@H]1C=C[C@@H](O[C@H]1C(O)(CC(O)CNC(=N)N)C(=O)O)N2C=C(CO)C(=NC2O)N"}, {"compound_id": 3457642, "pref_name": "2-(4-(2-(5-(2-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YLTHIO)ETHOXY)BENZYLIDENE)MALONONITRILE", "inchikey": "OSAZHQQWPVYINV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O3S/c1-26-19-5-3-2-4-18(19)20-24-25-21(28-20)29-11-10-27-17-8-6-15(7-9-17)12-16(13-22)14-23/h2-9,12H,10-11H2,1H3", "smiles": "COc1ccccc1c2oc(SCCOc3ccc(C=C(C#N)C#N)cc3)nn2"}, {"compound_id": 3431330, "pref_name": "2-(4-BUTOXYPHENYL)-1H-BENZIMIDAZOLE ", "inchikey": "PLOBBBOEFBMXTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O/c1-2-3-12-20-14-10-8-13(9-11-14)17-18-15-6-4-5-7-16(15)19-17/h4-11H,2-3,12H2,1H3,(H,18,19)", "smiles": "CCCCOc1ccc(cc1)c2nc3ccccc3[nH]2"}, {"compound_id": 3236302, "pref_name": "METHYL 2-AMINO-4-[[(2,5-DICHLOROPHENYL)AMINO]CARBONYL]BENZOATE", "inchikey": "SQYUJKVKVFILNB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12Cl2N2O3/c1-22-15(21)10-4-2-8(6-12(10)18)14(20)19-13-7-9(16)3-5-11(13)17/h2-7H,18H2,1H3,(H,19,20)", "smiles": "O=C(OC)C1=CC=C(C=C1N)C(=O)NC2=CC(Cl)=CC=C2Cl"}, {"compound_id": 2318773, "pref_name": "PIFOXIME", "inchikey": "XUDSQIDNHJMBBW-FOWTUZBSSA-N", "inchi": "InChI=1S/C15H20N2O3/c1-12(16-19)13-5-7-14(8-6-13)20-11-15(18)17-9-3-2-4-10-17/h5-8,19H,2-4,9-11H2,1H3/b16-12+", "smiles": "C/C(=N\\O)c1ccc(OCC(=O)N2CCCCC2)cc1"}, {"compound_id": 3450024, "pref_name": "N-2-(BENZANILIDE)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "ZRUCNYNJCWYIKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O3S/c23-14-10-11-16(18(24)12-14)20(26)22-17-9-5-4-8-15(17)19(25)21-13-6-2-1-3-7-13/h1-12,23-24H,(H,21,25)(H,22,26)", "smiles": "Oc1ccc(C(=S)Nc2ccccc2C(=O)Nc3ccccc3)c(O)c1"}, {"compound_id": 3244036, "pref_name": "4(1H)-QUINAZOLINONE, 6-CHLORO-2-(2-HYDROXYPHENYL)-", "inchikey": "MOKNCCJRANEBEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClN2O2/c15-8-5-6-11-10(7-8)14(19)17-13(16-11)9-3-1-2-4-12(9)18/h1-7,18H,(H,16,17,19)", "smiles": "Oc1c(cccc1)c1nc2ccc(Cl)cc2c(=O)[nH]1"}, {"compound_id": 3241519, "pref_name": "1,2-DICHLOROHEXAFLUOROCYCLOBUTANE", "inchikey": "LMHAGAHDHRQIMB-UHFFFAOYSA-N", "inchi": "InChI=1/C4Cl2F6/c5-1(7)2(6,8)4(11,12)3(1,9)10", "smiles": "FC1(F)C(F)(F)C(F)(Cl)C1(F)Cl"}, {"compound_id": 3260086, "pref_name": "BIS-ETHYLHEXYLOXYPHENOL METHOXYPHENYL TRIAZINE", "inchikey": "SUKLKCPPDPQLNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-32-18-19-34(35(43)23-32)38-40-36(28-14-16-31(44-5)17-15-28)39-37(41-38)29-20-30(42)22-33(21-29)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3", "smiles": "CCCCC(CC)COc1ccc(c(c1)O)c2nc(nc(n2)c3cc(cc(c3)OCC(CC)CCCC)O)c4ccc(cc4)OC"}, {"compound_id": 3203757, "pref_name": "SODIUM 3-AMINO-4-(OCTADECYLAMINO)BENZENESULPHONATE", "inchikey": "LHNZJXSWAPFBDZ-UHFFFAOYSA-M", "inchi": "InChI=1/C24H44N2O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-24-19-18-22(21-23(24)25)30(27,28)29;/h18-19,21,26H,2-17,20,25H2,1H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(NCCCCCCCCCCCCCCCCCC)C(N)=C1"}, {"compound_id": 3434007, "pref_name": "(5-(4-CHLOROPHENYL)FURAN-2-YL)METHYL 2,6-DIFLUOROBENZOYLCARBAMATE", "inchikey": "OYNYHTBCCNSJEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12ClF2NO4/c20-12-6-4-11(5-7-12)16-9-8-13(27-16)10-26-19(25)23-18(24)17-14(21)2-1-3-15(17)22/h1-9H,10H2,(H,23,24,25)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)OCc2oc(cc2)c3ccc(Cl)cc3"}, {"compound_id": 3431305, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N'-[2-[([5-[(DIMETHYLAMINO)-METHYL]-2-FURYL]-METHYL)-SULFANYL]ETHYL]UREA ", "inchikey": "WEYNBWVKOYCCQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)", "smiles": "CN(C)Cc1oc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)cc1"}, {"compound_id": 3430180, "pref_name": "2-(2-(4-BROMO-2-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "MCFIJQWSRRVCDK-GFMRDNFCSA-N", "inchi": "InChI=1S/C20H19BrFN3OS/c1-3-13-4-7-15(8-5-13)23-19(26)11-16-12-27-20(25(16)2)24-18-9-6-14(21)10-17(18)22/h4-10,12H,3,11H2,1-2H3,(H,23,26)/b24-20-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(Br)cc3F)\\N2C)cc1"}, {"compound_id": 3449796, "pref_name": "4-(4-(PENTAN-3-YLOXY)PHENOXY)BUTANAL O-METHYL OXIME", "inchikey": "FIWQQTOSTFXLNP-SFQUDFHCSA-N", "inchi": "InChI=1S/C16H25NO3/c1-4-14(5-2)20-16-10-8-15(9-11-16)19-13-7-6-12-17-18-3/h8-12,14H,4-7,13H2,1-3H3/b17-12+", "smiles": "CCC(CC)Oc1ccc(OCCC\\C=N\\OC)cc1"}, {"compound_id": 3438812, "pref_name": "9-(4-PHENETHYLPIPERAZINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "FDECQAPGGPAENB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27N3O2S/c29-24-22-17-31-15-9-20(22)21-16-19(6-7-23(21)26-24)25(30)28-13-11-27(12-14-28)10-8-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2,(H,26,29)", "smiles": "O=C(N1CCN(CCc2ccccc2)CC1)c3ccc4NC(=O)C5=C(CCSC5)c4c3"}, {"compound_id": 3437302, "pref_name": "2-CHLORO-8-METHYL-3-[3-(5-METHYLTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]QUINOLINE", "inchikey": "IXBMKOIKNAULKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN3S/c1-10-4-3-5-12-8-13(18(19)20-17(10)12)14-9-15(22-21-14)16-7-6-11(2)23-16/h3-8,14,21H,9H2,1-2H3", "smiles": "Cc1ccc(s1)C2=NNC(C2)c3cc4cccc(C)c4nc3Cl"}, {"compound_id": 3235535, "pref_name": "ETHYL 3-ACETOXYHEXANOATE", "inchikey": "UYBMIHNGXIOMAW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O4/c1-4-6-9(14-8(3)11)7-10(12)13-5-2/h9H,4-7H2,1-3H3", "smiles": "O=C(OC(CC(=O)OCC)CCC)C"}, {"compound_id": 3221941, "pref_name": "20\u0392-HYDROXYPROGESTERONE", "inchikey": "RWBRUCCWZPSBFC-SJOKZOANSA-N", "inchi": "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18+,19+,20+,21-/m1/s1", "smiles": "CC(O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C"}, {"compound_id": 3228112, "pref_name": "ETHYL 4,4-DIMETHOXY-3-METHYL-2-BUTENOATE", "inchikey": "MYHCWGDFZQZTQA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O4/c1-5-13-8(10)6-7(2)9(11-3)12-4/h6,9H,5H2,1-4H3", "smiles": "O=C(OCC)C=C(C)C(OC)OC"}, {"compound_id": 3202272, "pref_name": "1-(4-(TRANS-4-HEPTYLCYCLOHEXYL)PHENYL)ETHANE", "inchikey": "JPFDYODECHJOKG-JZEGNIGUSA-N", "inchi": "InChI=1S/C21H34/c1-3-5-6-7-8-9-19-12-16-21(17-13-19)20-14-10-18(4-2)11-15-20/h10-11,14-15,19,21H,3-9,12-13,16-17H2,1-2H3/t19-,21?", "smiles": "CCCCCCC[C@H]1CCC(CC1)c1ccc(CC)cc1"}, {"compound_id": 3233267, "pref_name": "4-ETHYLANISOLE", "inchikey": "HDNRAPAFJLXKBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-3-8-4-6-9(10-2)7-5-8/h4-7H,3H2,1-2H3", "smiles": "CCc1ccc(OC)cc1"}, {"compound_id": 3457462, "pref_name": "1-(4-FLUOROPHENYL)-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "VFVCQWCCSFPFIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14FN7OS2/c23-14-3-5-15(6-4-14)27-21(32)28-16-7-8-18-17(10-16)20(26-12-25-18)33-22-30-29-19(31-22)13-2-1-9-24-11-13/h1-12H,(H2,27,28,32)", "smiles": "Fc1ccc(NC(=S)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2)cc1"}, {"compound_id": 3218618, "pref_name": "2-AMINO-5-FLUORO-1H-PYRIMIDIN-4-ONE", "inchikey": "NECBMBRAYJLMMF-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4FN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)", "smiles": "O=C1N=C(N)NC=C1F"}, {"compound_id": 2320581, "pref_name": "PRADEFOVIR", "inchikey": "GWNHAOBXDGOXRR-HJFSHJIFSA-N", "inchi": "InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)/t14-,28+/m0/s1", "smiles": "Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Cl)c2)O1"}, {"compound_id": 3446366, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(4''-HYDROXY)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "MHIDREVTTNTOAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20N2O/c30-22-17-15-21(16-18-22)29-26(20-11-5-2-6-12-20)27(29)23-13-7-8-14-24(23)28-25(27)19-9-3-1-4-10-19/h1-18,26,30H", "smiles": "Oc1ccc(cc1)N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3199436, "pref_name": "2,4-DICHLORO-3,5-DINITROBENZOIC ACID", "inchikey": "OCJYCLPVZHBZRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2Cl2N2O6/c8-4-2(7(12)13)1-3(10(14)15)5(9)6(4)11(16)17/h1H,(H,12,13)", "smiles": "OC(=O)c1cc(c(Cl)c(c1Cl)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3249254, "pref_name": "2,3-BIS(1-OXOPROPOXY)PROPYL STEARATE", "inchikey": "OJHVHISDCQKHDC-UHFFFAOYSA-N", "inchi": "InChI=1/C27H50O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)32-23-24(33-26(29)6-3)22-31-25(28)5-2/h24H,4-23H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CC)COC(=O)CCCCCCCCCCCCCCCCC)CC"}, {"compound_id": 3219018, "pref_name": "3,4-BIS(BENZYLOXY)PHENETHYLAMINE HYDROCHLORIDE", "inchikey": "KXIZXPRLNNDQKS-UHFFFAOYSA-N", "inchi": "InChI=1/C22H23NO2.ClH/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20;/h1-12,15H,13-14,16-17,23H2;1H", "smiles": "Cl.O(C1=CC=C(C=C1OCC=2C=CC=CC2)CCN)CC=3C=CC=CC3"}, {"compound_id": 3203333, "pref_name": "BENZIMIDAZOLONE", "inchikey": "BYNBAMHAURJNTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,16)", "smiles": "O=c1[nH]c2c(cccc2)n1C1CC[NH2+]CC1"}, {"compound_id": 3201209, "pref_name": "COCONUT FATTY ACID MONOETHANOLAMIDE 4EO   ", "inchikey": "JDPWKSCUIQDZLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45NO6/c1-2-3-4-5-6-7-8-9-10-14-26-16-18-28-20-21-29-19-17-27-15-11-22(25)23-12-13-24/h24H,2-21H2,1H3,(H,23,25)", "smiles": "OCCNC(CCOCCOCCOCCOCCCCCCCCCCC)=O"}, {"compound_id": 3193961, "pref_name": "3-METHYLHEX-1-ENE", "inchikey": "RITONZMLZWYPHW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14/c1-4-6-7(3)5-2/h5,7H,2,4,6H2,1,3H3", "smiles": "C=CC(C)CCC"}, {"compound_id": 2123869, "pref_name": "ERYTHROMYCIN ETHYLSUCCINATE", "inchikey": "NSYZCCDSJNWWJL-YXOIYICCSA-N", "inchi": "InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1", "smiles": "CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C"}, {"compound_id": 3450584, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)-6-PHENOXYPHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "JJCOCNLIIIJMKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F2N3O6S/c1-29-15-11-16(30-2)24-19(23-15)18(26)13-9-6-10-14(31-12-7-4-3-5-8-12)17(13)25-32(27,28)20(21)22/h3-11,18,20,25-26H,1-2H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2cccc(Oc3ccccc3)c2NS(=O)(=O)C(F)F"}, {"compound_id": 3447592, "pref_name": "4-FLUORO-2-(7-FLUORO-4-METHYL-3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "TYLJQVWKPDJAIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10F2N2O4/c1-20-12-6-11(10(19)5-13(12)25-7-14(20)22)21-16(23)8-3-2-4-9(18)15(8)17(21)24/h2-6H,7H2,1H3", "smiles": "CN1C(=O)COc2cc(F)c(cc12)N3C(=O)c4cccc(F)c4C3=O"}, {"compound_id": 3233062, "pref_name": "38-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36-DODECAOXAOCTATRIACONTYL TETRADECANOATE", "inchikey": "WQSRJLPPLLJBDN-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCC"}, {"compound_id": 3208323, "pref_name": "1-PENTANOL, 2-PROPYL-", "inchikey": "LASHFHLFDRTERB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-3-5-8(7-9)6-4-2/h8-9H,3-7H2,1-2H3", "smiles": "CCCC(CO)CCC"}, {"compound_id": 3211379, "pref_name": "ACETLYLACRIFOLINE", "inchikey": "QGKKHEMGNWFUNZ-UMEICKAESA-N", "smiles": "C[C@@H]1C[C@@]23C4=CCCN3CCC[C@@H]2[C@@H](C[C@@H]4C1=O)OC(=O)C"}, {"compound_id": 3228444, "pref_name": "1-PHENYLPENT-1-EN-3-ONE", "inchikey": "LVGUHATVVHIJET-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3", "smiles": "O=C(C=CC=1C=CC=CC1)CC"}, {"compound_id": 3199685, "pref_name": "A-[2,3-DIHYDRO-3-(TETRAHYDRO-2,4,6-TRIOXO-5(2H)-PYRIMIDINYLIDENE)-1H-ISOINDOL-1-YLIDENE]-1,4-DIHYDRO-4-OXOQUINAZOLINE-2-ACETONITRILE", "inchikey": "LXTSYFWAWPPLKN-UHFFFAOYSA-N", "inchi": "InChI=1/C22H12N6O4/c23-9-13(18-24-14-8-4-3-7-12(14)19(29)26-18)16-10-5-1-2-6-11(10)17(25-16)15-20(30)27-22(32)28-21(15)31/h1-8,25H,(H,24,26,29)(H2,27,28,30,31,32)", "smiles": "N#CC(C1=NC(=O)C=2C=CC=CC2N1)=C3NC(C=4C=CC=CC43)=C5C(=O)NC(=O)NC5=O"}, {"compound_id": 3207170, "pref_name": "ETHYL PERFLUOROPENTANYL KETONE", "inchikey": "VHTNJYGNFUMJTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F11O/c1-2-3(20)4(9,10)5(11,12)6(13,14)7(15,16)8(17,18)19/h2H2,1H3", "smiles": "CCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3197372, "pref_name": "PEROXYDICARBONIC ACID, BIS(PHENYLMETHYL) ESTER", "inchikey": "IAWYWVVBKGWUEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O6/c17-15(19-11-13-7-3-1-4-8-13)21-22-16(18)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2", "smiles": "O=C(OCc1ccccc1)OOC(=O)OCc1ccccc1"}, {"compound_id": 3203002, "pref_name": "17ALPHA-HYDROXYMIFEPRISTONE", "inchikey": "ULLTWLWXPJPTQG-GCNJZUOMSA-N", "inchi": "InChI=1S/C29H35NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/t24-,25+,26-,28-,29-/m0/s1", "smiles": "C[C@]12C[C@H](c3ccc(cc3)N(C)C)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#CCO)O"}, {"compound_id": 3253647, "pref_name": "4-METHYL-\u00df-METHYLENECYCLOHEX-3-ENE-1-ETHYL ACETATE", "inchikey": "BCTDJPZNMXPMIA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,12H,2,5-8H2,1,3H3", "smiles": "O=C(OCC(=C)C1CC=C(C)CC1)C"}, {"compound_id": 3251348, "pref_name": "BIPHENYL-4,4'-DIYL TETRAKIS(2,6-DIMETHYLPHENYL) BISPHOSPHATE", "inchikey": "FFLNNRGRLMXJSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H44O8P2/c1-29-13-9-14-30(2)41(29)49-53(45,50-42-31(3)15-10-16-32(42)4)47-39-25-21-37(22-26-39)38-23-27-40(28-24-38)48-54(46,51-43-33(5)17-11-18-34(43)6)52-44-35(7)19-12-20-36(44)8/h9-28H,1-8H3", "smiles": "Cc1cccc(C)c1OP(=O)(Oc1ccc(cc1)-c1ccc(OP(=O)(Oc2c(C)cccc2C)Oc2c(C)cccc2C)cc1)Oc1c(C)cccc1C"}, {"compound_id": 3197948, "pref_name": "3-PHENYLPROPYL ISOTHIOCYNATE", "inchikey": "GRUOGLPIAPZLHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2", "smiles": "S=C=NCCCc1ccccc1"}, {"compound_id": 3246982, "pref_name": "C14-DATS", "inchikey": "NFOILCDJXFDDOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O3S/c1-3-5-6-7-8-10-17-12-11-16(9-4-2)19-14-13-18(15-20(17)19)24(21,22)23/h13-17H,3-12H2,1-2H3,(H,21,22,23)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCC)CCCCCCC"}, {"compound_id": 3254631, "pref_name": "3-NONENOIC ACID", "inchikey": "ZBPYTVBKHKUNHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h6-7H,2-5,8H2,1H3,(H,10,11)/b7-6+", "smiles": "CCCCC/C=C/CC(=O)O"}, {"compound_id": 3460521, "pref_name": "N-PHENETHYL-2-[(3-PHENYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "OPTPSJPURXTBKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N5O2S/c32-22(27-16-15-18-9-3-1-4-10-18)17-34-26-28-21-14-8-7-13-20(21)24-29-25(33)23(30-31(24)26)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,27,32)", "smiles": "O=C(CSC1=Nc2ccccc2C3=NC(=O)C(=NN13)c4ccccc4)NCCc5ccccc5"}, {"compound_id": 2318797, "pref_name": "DEXTROMORAMIDE", "inchikey": "XHKXWINHANRSNT-NRFANRHFSA-N", "inchi": "InChI=1S/C25H32N2O2/c1-21(26-16-18-29-19-17-26)20-25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m0/s1", "smiles": "C[C@@H](CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)N1CCOCC1"}, {"compound_id": 3213007, "pref_name": "(2,4-DICHLOROBENZYL)DIMETHYL[3-[(1-OXOOCTADECYL)AMINO]PROPYL]AMMONIUM CHLORIDE", "inchikey": "WVCSJELIICFXBX-UHFFFAOYSA-N", "inchi": "InChI=1/C30H52Cl2N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(35)33-23-19-24-34(2,3)26-27-21-22-28(31)25-29(27)32;/h21-22,25H,4-20,23-24,26H2,1-3H3;1H", "smiles": "[Cl-].O=C(NCCC[N+](C)(C)CC1=CC=C(Cl)C=C1Cl)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3451066, "pref_name": "(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-HEXAHYDROXY-3-{[(2-HYDROXYETHYL)SULFANYL]METHYL}-7,10-DIMETHYL-11-(PROPAN-2-YL)-15-OXAPENTACYCLO[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]PENTADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "DQDRBNSOEPSOGE-LHQVUUEGSA-N", "inchi": "InChI=1S/C27H39NO10S/c1-14(2)24(34)19(37-18(31)16-6-5-9-28-16)25(35)20(3)13-23(33)21(24,4)27(25,36)26(38-23)17(30)15(12-39-11-10-29)7-8-22(20,26)32/h5-6,9,14-15,17,19,28-30,32-36H,7-8,10-13H2,1-4H3/t15-,17-,19-,20+,21+,22+,23+,24-,25-,26-,27-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)[C@@H](CSCCO)CC[C@]46O)[C@@]3(O)[C@]15C"}, {"compound_id": 3443825, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(3-CHLOROPHENYL)AMIDE", "inchikey": "UIHTYGAPMHGATP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClN3O4/c22-12-3-1-4-13(9-12)24-21(29)16-11-25(7-8-26)19-14-5-2-6-23-18(14)17(27)10-15(19)20(16)28/h1-6,9-11,26-27H,7-8H2,(H,24,29)", "smiles": "OCCN1C=C(C(=O)Nc2cccc(Cl)c2)C(=O)c3cc(O)c4ncccc4c13"}, {"compound_id": 3218203, "pref_name": "OMETHOATE", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)", "smiles": "CNC(=O)CSP(=O)(OC)OC"}, {"compound_id": 3453708, "pref_name": "N-ISOBUTYL-6-METHOXY-7-(2,4,6-TRIFLUOROPHENYL)PYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "QFPJVMUAHBJENP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17F3N4O/c1-9(2)8-24-15-14(13-11(20)6-10(19)7-12(13)21)18(26-3)25-17-16(15)22-4-5-23-17/h4-7,9H,8H2,1-3H3,(H,23,24,25)", "smiles": "COc1nc2nccnc2c(NCC(C)C)c1c3c(F)cc(F)cc3F"}, {"compound_id": 3259892, "pref_name": "DODECANAL", "inchikey": "HFJRKMMYBMWEAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3", "smiles": "CCCCCCCCCCCC=O"}, {"compound_id": 3247423, "pref_name": "BUTAN-2-YL ACETATE", "inchikey": "DCKVNWZUADLDEH-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3/t5-/m0/s1", "smiles": "CCC(C)OC(=O)C"}, {"compound_id": 3440114, "pref_name": "3-(2,6-DICHLORO-4-NITROPHENYL)2-(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-HYDROQUINAZOLIN-4-ONE", "inchikey": "SZHQTPLLMBXIFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H21Cl4N5O4/c37-26-10-4-1-7-22(26)33-41-30-12-6-3-9-24(30)35(46)43(33)16-15-20-13-14-31-25(17-20)36(47)44(34(42-31)23-8-2-5-11-27(23)38)32-28(39)18-21(45(48)49)19-29(32)40/h1-14,17-19H,15-16H2", "smiles": "[O-][N+](=O)c1cc(Cl)c(N2C(=O)c3cc(CCN4C(=O)c5ccccc5N=C4c6ccccc6Cl)ccc3N=C2c7ccccc7Cl)c(Cl)c1"}, {"compound_id": 3455289, "pref_name": "3-(2,4-DIMETHYLPHENOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "VFOOASAGTPYZKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O/c1-12-7-8-18(13(2)9-12)26-19-17(10-14(3)24-25-19)15-5-4-6-16(11-15)20(21,22)23/h4-11H,1-3H3", "smiles": "Cc1ccc(Oc2nnc(C)cc2c3cccc(c3)C(F)(F)F)c(C)c1"}, {"compound_id": 3434682, "pref_name": "N-(1-(3-FLUOROPROPYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "NWRZWUQIRAPKGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11FN4O2/c7-2-1-4-10-5-3-8-6(10)9-11(12)13/h1-5H2,(H,8,9)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1CCCF"}, {"compound_id": 3203742, "pref_name": "32-(PERFLUOROOCTYL)-2,5,8,11,14,17,20,23,26,29-DECAOXADOTRIACONTAN-31-OL", "inchikey": "WEOGRPHIYDSCLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H45F17O11/c1-49-2-3-50-4-5-51-6-7-52-8-9-53-10-11-54-12-13-55-14-15-56-16-17-57-18-19-58-21-22(48)20-23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)47/h22,48H,2-21H2,1H3", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3204267, "pref_name": "1-NITROHEXANE", "inchikey": "FEYJIFXFOHFGCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3", "smiles": "CCCCCC[N+](=O)[O-]"}, {"compound_id": 3211863, "pref_name": "9-FLUORO-11\u00df,17-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-[(9E,12E)-OCTADECA-9,12-DIENOATE]", "inchikey": "JCTITVWENFVLBV-UHFFFAOYSA-N", "inchi": "InChI=1/C40H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(45)47-28-35(44)40(46)29(2)25-33-32-22-21-30-26-31(42)23-24-37(30,3)39(32,41)34(43)27-38(33,40)4/h9-10,12-13,23-24,26,29,32-34,43,46H,5-8,11,14-22,25,27-28H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)CCCCCCCC=CCC=CCCCCC)C4(C)CC(O)C32F)C"}, {"compound_id": 3458124, "pref_name": "1,3,4-TRIBENZYL-6-(1-BROMO-2-PHENYLETHYL)-5-HYDROXYTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "HZQKKLCDSRMIMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H33BrN2O2/c34-29(21-25-13-5-1-6-14-25)31-32(37)30(22-26-15-7-2-8-16-26)35(23-27-17-9-3-10-18-27)33(38)36(31)24-28-19-11-4-12-20-28/h1-20,29-32,37H,21-24H2", "smiles": "OC1C(Cc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4ccccc4)C1C(Br)Cc5ccccc5"}, {"compound_id": 3240204, "pref_name": "5-PENTYL-3H-FURAN-2-ONE", "inchikey": "PGAMJXWVUGDLRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6H,2-5,7H2,1H3", "smiles": "CCCCCC1=CCC(=O)O1"}, {"compound_id": 3230545, "pref_name": "4-FLUOROTHIOPHENOL", "inchikey": "OKIHXNKYYGUVTE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5FS/c7-5-1-3-6(8)4-2-5/h1-4,8H", "smiles": "FC1=CC=C(S)C=C1"}, {"compound_id": 3204431, "pref_name": "ETHYL 4-OXO-1-PIPERIDINECARBOXYLATE", "inchikey": "LUBGFMZTGFXIIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3", "smiles": "CCOC(=O)N1CCC(=O)CC1"}, {"compound_id": 3242770, "pref_name": "1,4-NAPHTHOQUINONE", "inchikey": "FRASJONUBLZVQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H", "smiles": "O=C2c1c(cccc1)C(=O)/C=C/2"}, {"compound_id": 3218866, "pref_name": "DIMETHYL DISELENIDE", "inchikey": "VLXBWPOEOIIREY-UHFFFAOYSA-N", "inchi": "InChI=1/C2H6Se2/c1-3-4-2/h1-2H3", "smiles": "C[Se][Se]C"}, {"compound_id": 3240503, "pref_name": "ETHANE, 1,2-DICHLORO-1-FLUORO-", "inchikey": "NDKGUMMLYBINOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl2F/c3-1-2(4)5/h2H,1H2", "smiles": "FC(Cl)CCl"}, {"compound_id": 3206809, "pref_name": "BORIC ACID, TRIPHENYL ESTER", "inchikey": "MDCWDBMBZLORER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BO3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H", "smiles": "O(B(Oc1ccccc1)Oc1ccccc1)c1ccccc1"}, {"compound_id": 3435620, "pref_name": "(E)-METHYL 2-(2-((3-(4-TERT-BUTYLPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "JNAFCTUBQUFERN-SLEBQGDGSA-N", "inchi": "InChI=1S/C25H29N3O4/c1-25(2,3)19-13-11-17(12-14-19)21-15-22(28(4)26-21)32-16-18-9-7-8-10-20(18)23(27-31-6)24(29)30-5/h7-15H,16H2,1-6H3/b27-23+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(cc3)C(C)(C)C"}, {"compound_id": 3240293, "pref_name": "1-ETHYL-4-[3-(1-ETHYL-4(1H)-QUINOLYLIDENE)PROP-1-ENYL]QUINOLINIUM IODIDE", "inchikey": "CEJANLKHJMMNQB-UHFFFAOYSA-M", "inchi": "InChI=1/C25H25N2.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=CC2=C(C1)C(=CC=CC3=CC=[N+](C=4C=CC=CC34)CC)C=CN2CC"}, {"compound_id": 2126477, "pref_name": "DIMESNA", "inchikey": "BYUKOOOZTSTOOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O6S4/c5-13(6,7)3-1-11-12-2-4-14(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)", "smiles": "O=S(=O)(O)CCSSCCS(=O)(=O)O"}, {"compound_id": 3214646, "pref_name": "(1S,2R,5S)-(+)-MENTHOL", "inchikey": "NOOLISFMXDJSKH-AEJSXWLSSA-N", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1", "smiles": "CC(C)[C@H]1CC[C@H](C)C[C@@H]1O"}, {"compound_id": 3210006, "pref_name": "N-(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)-2-[[4-[[ISOPROPYLAMINO]SULPHONYL]-2,5-DIMETHOXYPHENYL]AZO]-3-OXOBUTYRAMIDE", "inchikey": "YGFNHPQFXUXIFB-UHFFFAOYSA-N", "inchi": "InChI=1/C22H26N6O7S/c1-11(2)28-36(32,33)19-10-17(34-4)16(9-18(19)35-5)26-27-20(12(3)29)21(30)23-13-6-7-14-15(8-13)25-22(31)24-14/h6-11,20,28H,1-5H3,(H,23,30)(H2,24,25,31)", "smiles": "O=C1NC2=CC=C(C=C2N1)NC(=O)C(N=NC=3C=C(OC)C(=CC3OC)S(=O)(=O)NC(C)C)C(=O)C"}, {"compound_id": 3237833, "pref_name": "2-(2-TERT-BUTYL-5-METHYLPHENOXY)ANILINE", "inchikey": "XOQCIBMHBHDBQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO/c1-12-9-10-13(17(2,3)4)16(11-12)19-15-8-6-5-7-14(15)18/h5-11H,18H2,1-4H3", "smiles": "Cc1ccc(c(Oc2ccccc2N)c1)C(C)(C)C"}, {"compound_id": 3260345, "pref_name": "2-BENZYLIDENEOCTANAL (HEXYLCINNAMALDEHYDE)", "inchikey": "GUUHFMWKWLOQMM-QINSGFPZSA-N", "smiles": "CCCCCC/C(C=O)=C/C1=CC=CC=C1"}, {"compound_id": 3253320, "pref_name": "ANDROST-5-ENE-(3\u00df,17\u00df)-DIOL 3-ACETATE 17-BENZOATE", "inchikey": "JVRUDYNTKOCRNP-UHFFFAOYSA-N", "inchi": "InChI=1/C28H36O4/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)32-26(30)19-7-5-4-6-8-19/h4-9,21-25H,10-17H2,1-3H3", "smiles": "O=C(OC1CCC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC12C)C=5C=CC=CC5"}, {"compound_id": 3256056, "pref_name": "2-ETHYLHEXYL DOCOSANOATE", "inchikey": "QOQFINCLYXSMAH-UHFFFAOYSA-N", "inchi": "InChI=1/C30H60O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(31)32-28-29(6-3)26-8-5-2/h29H,4-28H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3250642, "pref_name": "CYCLOHEXANE, 1-ETHENYL-1-METHYL-2-(1-METHYLETHENYL)-4-(1-METHYLETHYL)-, DIDEHYDRO DERIV.", "inchikey": "XVRFIWWOQCZTPI-UHFFFAOYNA-N", "inchi": "InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7-9,11,13-14H,1,4,10H2,2-3,5-6H3/t13-,14-,15-/m0/s1", "smiles": "CC(C)C1CC(C(=C)C)C(C)(C=C)C=C1"}, {"compound_id": 3243767, "pref_name": "DISODIUM 5-HYDROXY-6-[[2-METHOXY-5-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENESULPHONATE", "inchikey": "REBDFGDYHZDZKK-UHFFFAOYSA-L", "inchi": "InChI=1/C19H18N2O11S3.2Na/c1-31-17-8-5-12(33(23,24)10-9-32-35(28,29)30)11-16(17)21-20-15-7-6-13-14(19(15)22)3-2-4-18(13)34(25,26)27;;/h2-8,11,22H,9-10H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(OC)C(N=NC2=CC=C3C(C=CC=C3S(=O)(=O)[O-])=C2O)=C1"}, {"compound_id": 3254622, "pref_name": "ISOHEXADECYL ACETATE", "inchikey": "GYJSGHUDLCOWND-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-20-18(3)19/h17H,4-16H2,1-3H3", "smiles": "CC(C)CCCCCCCCCCCCCOC(C)=O"}, {"compound_id": 3246112, "pref_name": "SODIUM [6R-[6?,7?(R*)]]-7-[(HYDROXYPHENYLACETYL)AMINO]-3-[[(1-METHYL-1H-TETRAZOL-5-YL)THIO]METHYL]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE", "inchikey": "OLVCFLKTBJRLHI-PVXIVEMSSA-N", "inchi": "InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13+,16-/m1/s1", "smiles": "[Na+].Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](O)c4ccccc4)C3=O)C([O-])=O"}, {"compound_id": 3253143, "pref_name": "8,9,10-TRINORBORN-2-YL ACRYLATE", "inchikey": "IQYMRQZTDOLQHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-2-10(11)12-9-6-7-3-4-8(9)5-7/h2,7-9H,1,3-6H2", "smiles": "C=CC(=O)OC1CC2CCC1C2"}, {"compound_id": 3252044, "pref_name": "4,4',4'',4'''-(OXYDIMETHYLIDYNE)TETRAKIS(N,N-DIMETHYLANILINE)", "inchikey": "JLPYHQCTDWGUAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H42N4O/c1-35(2)29-17-9-25(10-18-29)33(26-11-19-30(20-12-26)36(3)4)39-34(27-13-21-31(22-14-27)37(5)6)28-15-23-32(24-16-28)38(7)8/h9-24,33-34H,1-8H3", "smiles": "CN(C)c1ccc(cc1)C(OC(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C"}, {"compound_id": 3226921, "pref_name": "2-ETHOXYPYRIDINE", "inchikey": "LISKAOIANGDBTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-2-9-7-5-3-4-6-8-7/h3-6H,2H2,1H3", "smiles": "CCOc1ccccn1"}, {"compound_id": 3204977, "pref_name": "IOLIDONIC ACID", "inchikey": "MJGWMPWEXXUAPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16I3NO3/c1-2-8(15(21)22)6-9-10(16)7-11(17)14(13(9)18)19-5-3-4-12(19)20/h7-8H,2-6H2,1H3,(H,21,22)", "smiles": "CCC(Cc1c(I)cc(I)c(N2CCCC2=O)c1I)C(O)=O"}, {"compound_id": 3234603, "pref_name": "DISODIUM 4,4'-BIS[[4-[(2-HYDROXYETHYL)AMINO]-6-PHENOXY-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "IJVZUJDAVFNLHY-YHPRVSEPSA-L", "inchi": "InChI=1/C36H34N10O10S2.2Na/c47-19-17-37-31-41-33(45-35(43-31)55-27-7-3-1-4-8-27)39-25-15-13-23(29(21-25)57(49,50)51)11-12-24-14-16-26(22-30(24)58(52,53)54)40-34-42-32(38-18-20-48)44-36(46-34)56-28-9-5-2-6-10-28;;/h1-16,21-22,47-48H,17-20H2,(H,49,50,51)(H,52,53,54)(H2,37,39,41,43,45)(H2,38,40,42,44,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC3=NC(=NC(=N3)NCCO)OC=4C=CC=CC4)NC5=NC(=NC(=N5)NCCO)OC=6C=CC=CC6"}, {"compound_id": 3437205, "pref_name": "2-{4-[2-(1H-INDOL-3-YL)ETHYL]-3-(4-METHYLBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}-N'-(PYRIDIN-2-YLMETHYLIDEN)ACETOHYDRAZIDE", "inchikey": "XUKSEOTTWJIZKX-FDAWAROLSA-N", "inchi": "InChI=1S/C28H27N7O2/c1-20-9-11-21(12-10-20)16-26-33-35(19-27(36)32-31-18-23-6-4-5-14-29-23)28(37)34(26)15-13-22-17-30-25-8-3-2-7-24(22)25/h2-12,14,17-18,30H,13,15-16,19H2,1H3,(H,32,36)/b31-18+", "smiles": "Cc1ccc(CC2=NN(CC(=O)N\\N=C\\c3ccccn3)C(=O)N2CCc4c[nH]c5ccccc45)cc1"}, {"compound_id": 3195063, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-DINITRO-", "inchikey": "XVMVHWDCRFNPQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)8-4-2-6-10(12(8)13)16(21)22/h1-6H", "smiles": "[O-][N+](=O)c1cccc2c1C(=O)c1c(C2=O)c(ccc1)[N+](=O)[O-]"}, {"compound_id": 3451439, "pref_name": "3-PHENYL-N,N-DIPROPYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "NRFPAQRBULWADP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3S/c1-3-11-18(12-4-2)16(20)19-13-10-15(17-19)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3", "smiles": "CCCN(CCC)C(=S)N1CCC(=N1)c2ccccc2"}, {"compound_id": 3204059, "pref_name": "N-[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]-L-ALANINE", "inchikey": "CWMXJBNCYBDNTJ-JSGCOSHPSA-N", "inchi": "InChI=1/C17H24N2O5/c1-11(2)9-14(15(20)18-12(3)16(21)22)19-17(23)24-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)O)C)CC(C)C"}, {"compound_id": 3217181, "pref_name": "1-FLUORO-4-(ISOPROPENYL)BENZENE", "inchikey": "VIXHMBLBLJSGIB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9F/c1-7(2)8-3-5-9(10)6-4-8/h3-6H,1H2,2H3", "smiles": "FC1=CC=C(C=C1)C(=C)C"}, {"compound_id": 3439211, "pref_name": "3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-2-(4-METHOXYPHENYL)-THIAZOLIDIN-4-ONE", "inchikey": "HGZVSKSFXLQDSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28N6O5S/c1-18-15-27(39)42-25-16-23(13-14-24(18)25)41-31-34-29(33-30(35-31)36(2)3)32-20-7-9-21(10-8-20)37-26(38)17-43-28(37)19-5-11-22(40-4)12-6-19/h5-16,28H,17H2,1-4H3,(H,32,33,34,35)", "smiles": "COc1ccc(cc1)C2SCC(=O)N2c3ccc(Nc4nc(Oc5ccc6C(=CC(=O)Oc6c5)C)nc(n4)N(C)C)cc3"}, {"compound_id": 3227504, "pref_name": "SR-49498", "inchikey": "PAKGYCNZUGIDHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N6O2/c1-2-3-10-22(32)27-25(15-6-7-16-25)24(33)26-17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-28-30-31-29-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,26,33)(H,27,32)(H,28,29,30,31)", "smiles": "CCCCC(=O)NC1(CCCC1)C(=O)NCc2ccc(cc2)c3ccccc3c4[nH]nnn4"}, {"compound_id": 3237363, "pref_name": "4-HYDROXYMIDAZOLAM", "inchikey": "ZYISITHKPKHPKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3", "smiles": "Cc1ncc2C(N=C(c3ccccc3F)c3cc(ccc3n12)Cl)O"}, {"compound_id": 2322120, "pref_name": "TIPIRACIL", "inchikey": "QQHMKNYGKVVGCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)", "smiles": "N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl"}, {"compound_id": 2124614, "pref_name": "METHADONE HYDROCHLORIDE", "inchikey": "FJQXCDYVZAHXNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H", "smiles": "CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl"}, {"compound_id": 3248955, "pref_name": "DISODIUM 6,6'-DIHYDROXY-3,3'-(4,5,6,7-TETRABROMO-1,3-DIHYDRO-3-OXOISOBENZOFURAN-1-YLIDENE)DIBENZENESULPHONATE", "inchikey": "GHAFORRTMVIXHS-UHFFFAOYSA-L", "inchi": "InChI=1/C20H10Br4O10S2.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Oc1ccc(cc1S(=O)(=O)[O-])C2(OC(=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)S(=O)(=O)[O-]"}, {"compound_id": 3259260, "pref_name": "D-GLUCITOL 1-(3-MERCAPTOPROPIONATE)", "inchikey": "HFFGLIQNBUXATK-HSLWUYEYSA-N", "inchi": "InChI=1/C9H18O7S/c10-3-5(11)8(14)9(15)6(12)4-16-7(13)1-2-17/h5-6,8-12,14-15,17H,1-4H2", "smiles": "O=C(OCC(O)C(O)C(O)C(O)CO)CCS"}, {"compound_id": 3241101, "pref_name": "(Z)-3-[2-HYDROXY-3-(9-OCTADECENYLOXY)PROPOXY]PROPANE-1,2-DIOL", "inchikey": "XLJMZTKRCDHLFD-KTKRTIGZSA-N", "inchi": "InChI=1/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-21-24(27)22-29-20-23(26)19-25/h9-10,23-27H,2-8,11-22H2,1H3", "smiles": "OCC(O)COCC(O)COCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3440119, "pref_name": "7-O-COUMARINYL(9Z)-OCTADEC-9-ENOATE", "inchikey": "ZZACSAGAYXZPJU-KTKRTIGZSA-N", "inchi": "InChI=1S/C27H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)30-24-20-18-23-19-21-27(29)31-25(23)22-24/h9-10,18-22H,2-8,11-17H2,1H3/b10-9-", "smiles": "CCCCCCCC\\C=C/CCCCCCCC(=O)Oc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3246537, "pref_name": "BENZYL DIETHYL PHOSPHITE", "inchikey": "ATRSPWZERUQFPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17O3P/c1-3-12-15(13-4-2)14-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3", "smiles": "CCOP(OCC)OCc1ccccc1"}, {"compound_id": 3432849, "pref_name": "(3S,8AS)-3-METHYLHEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE", "inchikey": "WSLYCILIEOFQPK-WDSKDSINSA-N", "inchi": "InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6-/m0/s1", "smiles": "C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O"}, {"compound_id": 3448158, "pref_name": "2,2-DIBENZOYL-5-(DIMETHYLAMINOMETHYL)-1,3-DITHIANE HYDROGEN OXALATE", "inchikey": "NTMORSQKDICUOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO2S2.C2H2O4/c1-22(2)13-16-14-25-21(26-15-16,19(23)17-9-5-3-6-10-17)20(24)18-11-7-4-8-12-18;3-1(4)2(5)6/h3-12,16H,13-15H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CC1CSC(SC1)(C(=O)c2ccccc2)C(=O)c3ccccc3.OC(=O)C(=O)O"}, {"compound_id": 3234483, "pref_name": "METHYL 4-BROMO-3,5-DIMETHOXYBENZOATE", "inchikey": "DBPNSECLVZPWET-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrO4/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5H,1-3H3", "smiles": "COC(=O)c1cc(OC)c(Br)c(OC)c1"}, {"compound_id": 2126849, "pref_name": "GIVINOSTAT", "inchikey": "YALNUENQHAQXEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)", "smiles": "CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1"}, {"compound_id": 3241932, "pref_name": "R,S-3-HYDROXYIBUPROFEN", "inchikey": "HFAIHLSDLUYLQA-QVDQXJPCSA-N", "inchi": "InChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)/t9?,10-/m1/s1", "smiles": "CC(Cc1ccc(cc1)[C@@H](C)C(=O)O)CO"}, {"compound_id": 3434416, "pref_name": "CARABRYL 4-FLUOROBENZOATE", "inchikey": "SZMGJCASASWCDS-VPTZSQRWSA-N", "inchi": "InChI=1S/C22H25FO4/c1-12(26-21(25)14-5-7-15(23)8-6-14)4-9-17-18-10-16-13(2)20(24)27-19(16)11-22(17,18)3/h5-8,12,16-19H,2,4,9-11H2,1,3H3/t12?,16-,17?,18+,19-,22-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4ccc(F)cc4"}, {"compound_id": 3242348, "pref_name": "N,N-BIS(2-HYDROXYETHYL)-N'-STEARYLUREA", "inchikey": "PWTLFNDBSYUVAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-23(28)25(19-21-26)20-22-27/h26-27H,2-22H2,1H3,(H,24,28)", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)N(CCO)CCO"}, {"compound_id": 3244185, "pref_name": "METHANONE, (2-METHYL-6-BENZOXAZOLYL)PHENYL-", "inchikey": "OMYCUQIDXCNEHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO2/c1-10-16-13-8-7-12(9-14(13)18-10)15(17)11-5-3-2-4-6-11/h2-9H,1H3", "smiles": "Cc1nc2c(o1)cc(cc2)C(=O)c1ccccc1"}, {"compound_id": 3194363, "pref_name": "MONODEETHYLMETOCLOPRAMIDE", "inchikey": "RTQMQUZXBADBGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18ClN3O2/c1-3-15-4-5-16-12(17)8-6-9(13)10(14)7-11(8)18-2/h6-7,15H,3-5,14H2,1-2H3,(H,16,17)", "smiles": "CCNCCN=C(c1cc(c(cc1OC)N)Cl)O"}, {"compound_id": 3215587, "pref_name": "AMYL FUMARATE", "inchikey": "NFCMRHDORQSGIS-MDZDMXLPSA-N", "inchi": "InChI=1S/C14H24O4/c1-3-5-7-11-17-13(15)9-10-14(16)18-12-8-6-4-2/h9-10H,3-8,11-12H2,1-2H3/b10-9+", "smiles": "CCCCCOC(=O)/C=C/C(=O)OCCCCC"}, {"compound_id": 3445432, "pref_name": "3-(1-IODO-2-PHENYLVINYL)QUINOXALIN-2(1H)-ONE", "inchikey": "RFINOCWTUMSGRQ-BENRWUELSA-N", "inchi": "InChI=1S/C16H11IN2O/c17-12(10-11-6-2-1-3-7-11)15-16(20)19-14-9-5-4-8-13(14)18-15/h1-10H,(H,19,20)/b12-10-", "smiles": "I\\C(=C/c1ccccc1)\\C2=Nc3ccccc3NC2=O"}, {"compound_id": 3219392, "pref_name": "1-CHLORO-4-(METHYLTHIO)-2-NITROBENZENE", "inchikey": "UFLRXTNPCRROEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2S/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3", "smiles": "CSc1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3231879, "pref_name": "(R)-D-617", "inchikey": "WLOBUUJURNEQCL-QGZVFWFLSA-N", "inchi": "InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3/t17-/m1/s1", "smiles": "CC(C)[C@@](CCCNC)(C#N)c1ccc(c(c1)OC)OC"}, {"compound_id": 3260014, "pref_name": "1,2,6,9-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "ZKMXKYXNLFLUCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-3-4-8-12(9(5)16)18-11-7(15)2-1-6(14)10(11)17-8/h1-4H", "smiles": "ClC1=CC=C2OC3=C(Cl)C=CC(Cl)=C3OC2=C1Cl"}, {"compound_id": 3218847, "pref_name": "ACIDYELLOW54", "inchikey": "NOQURKNIKJDEPW-FMQUCBEESA-N", "inchi": "InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+", "smiles": "Cc1cc(S(=O)(=O)O)ccc1-n1nc(C)c(/N=N/c2cc(S(=O)(=O)O)ccc2C(=O)O)c1O"}, {"compound_id": 3452871, "pref_name": "3-(4-ISOPROPYLTHIAZOL-2-YL)-5-((5-(4-NITROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHYLTHIO)-4-PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "HYWUTOKJBNRVDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N7O3S2/c1-13(2)17-12-33-20(23-17)18-24-26-21(28(18)15-6-4-3-5-7-15)34-22-27-25-19(32-22)14-8-10-16(11-9-14)29(30)31/h3-13H,1-2H3", "smiles": "CC(C)c1csc(n1)c2nnc(Sc3oc(nn3)c4ccc(cc4)[N+](=O)[O-])n2c5ccccc5"}, {"compound_id": 2321708, "pref_name": "NAVOXIMOD", "inchikey": "YGACXVRLDHEXKY-WXRXAMBDSA-N", "inchi": "InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1", "smiles": "O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1"}, {"compound_id": 3430431, "pref_name": "PHOMALACTONE", "inchikey": "OKDRUMBNXIYUEO-VHJVCUAWSA-N", "inchi": "InChI=1S/C8H10O3/c1-2-3-7-6(9)4-5-8(10)11-7/h2-7,9H,1H3/b3-2+/t6-,7-/m0/s1", "smiles": "C\\C=C\\[C@@H]1OC(=O)C=C[C@@H]1O"}, {"compound_id": 3437841, "pref_name": "5-AMINO-1-3-DIPHENYLPYRAZOLE", "inchikey": "SXOFMEWDEKEVJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3/c16-15-11-14(12-7-3-1-4-8-12)17-18(15)13-9-5-2-6-10-13/h1-11H,16H2", "smiles": "Nc1cc(nn1c2ccccc2)c3ccccc3"}, {"compound_id": 3195414, "pref_name": "2-NAPHTHALENOL, 1-(3-PYRIDINYLAZO)-", "inchikey": "TYRCKEFIYKISNH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11N3O/c19-14-8-7-11-4-1-2-6-13(11)15(14)18-17-12-5-3-9-16-10-12/h1-10,19H", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC=3C=NC=CC3"}, {"compound_id": 3209996, "pref_name": "BIS(1-METHYLHEPTYL) MALEATE", "inchikey": "GUURYVGBDPXTOK-NXVVXOECSA-N", "inchi": "InChI=1S/C20H36O4/c1-5-7-9-11-13-17(3)23-19(21)15-16-20(22)24-18(4)14-12-10-8-6-2/h15-18H,5-14H2,1-4H3/b16-15-", "smiles": "CCCCCCC(C)OC(=O)C=C/C(=O)OC(C)CCCCCC"}, {"compound_id": 3246863, "pref_name": "4-HYDROXY-3-METHOXYMETHAMPHETAMINE\u00c2\u00a0(HMMA)", "inchikey": "UVDWYWYWOMOEFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-8(12-2)6-9-4-5-10(13)11(7-9)14-3/h4-5,7-8,12-13H,6H2,1-3H3", "smiles": "CNC(C)Cc1ccc(O)c(OC)c1"}, {"compound_id": 3449090, "pref_name": "1,4-EPIDIOXY-4-ISOPROPYL-2-CYCLOHEXENE-1-METHANOL", "inchikey": "WPOAVUONCJXJCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O3/c1-8(2)10-5-3-9(7-11,4-6-10)12-13-10/h3,5,8,11H,4,6-7H2,1-2H3", "smiles": "CC(C)C12CCC(CO)(OO1)C=C2"}, {"compound_id": 3196191, "pref_name": "ISOPENTYL (4-CHLORO-2-METHYLPHENOXY)ACETATE", "inchikey": "WAVHTBLKCQNMBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19ClO3/c1-10(2)6-7-17-14(16)9-18-13-5-4-12(15)8-11(13)3/h4-5,8,10H,6-7,9H2,1-3H3", "smiles": "CC(C)CCOC(=O)COc1c(C)cc(Cl)cc1"}, {"compound_id": 3241607, "pref_name": "QUINOLINE, 6-METHOXY-", "inchikey": "HFDLDPJYCIEXJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3", "smiles": "COc1ccc2ncccc2c1"}, {"compound_id": 3439805, "pref_name": "5-[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPOXY]-3-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID METHYL ESTER", "inchikey": "HHEOPRPVGFLPSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O5/c1-15-19(23(29)30-2)22(26(24-15)16-9-4-3-5-10-16)31-14-8-13-25-20(27)17-11-6-7-12-18(17)21(25)28/h3-7,9-12H,8,13-14H2,1-2H3", "smiles": "COC(=O)c1c(C)nn(c1OCCCN2C(=O)c3ccccc3C2=O)c4ccccc4"}, {"compound_id": 3220110, "pref_name": "BENZENE, 4-BROMO-1,2-DIMETHOXY-", "inchikey": "KBTMGSMZIKLAHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3", "smiles": "COc1c(OC)cc(Br)cc1"}, {"compound_id": 2319497, "pref_name": "PHENYLPROPANOLAMINE HYDROCHLORIDE", "inchikey": "DYWNLSQWJMTVGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H", "smiles": "CC(N)C(O)c1ccccc1.Cl"}, {"compound_id": 3432062, "pref_name": "1-BUTYL-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOLE ", "inchikey": "LHFOMDUUSOWVPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2/c1-4-5-6-15-9-14-12-7-10(2)11(3)8-13(12)15/h7-9H,4-6H2,1-3H3", "smiles": "CCCCn1cnc2cc(C)c(C)cc12"}, {"compound_id": 3199667, "pref_name": "3-ETHYLTETRACOSAN-3-OL", "inchikey": "MWAVENVCDCNNPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27,5-2)6-3/h27H,4-25H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(O)(CC)CC"}, {"compound_id": 3234740, "pref_name": "ALLYL 2-METHYLCROTONATE", "inchikey": "ODOZNBUSHKFCSH-FNORWQNLSA-N", "inchi": "InChI=1/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4-5H,1,6H2,2-3H3", "smiles": "O=C(OCC=C)C(=CC)C"}, {"compound_id": 2318778, "pref_name": "CYC-116", "inchikey": "GPSZYOIFQZPWEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)", "smiles": "Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1"}, {"compound_id": 2130205, "pref_name": "RADIUM RA 223 DICHLORIDE", "inchikey": "RWRDJVNMSZYMDV-SIUYXFDKSA-L", "inchi": "InChI=1S/2ClH.Ra/h2*1H;/q;;+2/p-2/i;;1-3", "smiles": "Cl[223Ra]Cl"}, {"compound_id": 3440675, "pref_name": "5-(4-BROMO-3-CHLORO-5-(4-(TRIFLUOROMETHYL)PHENYL)THIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "DZTGYUONZWQBDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10BrCl2F4N3S/c1-30-19(28-18(29-30)13-11(22)3-2-4-12(13)24)17-15(23)14(21)16(31-17)9-5-7-10(8-6-9)20(25,26)27/h2-8H,1H3", "smiles": "Cn1nc(nc1c2sc(c(Br)c2Cl)c3ccc(cc3)C(F)(F)F)c4c(F)cccc4Cl"}, {"compound_id": 3197241, "pref_name": "2,3-DIHYDRO-5,6-DIMETHYLPYRAZINE", "inchikey": "APYDCJBHJXFOTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2/c1-5-6(2)8-4-3-7-5/h3-4H2,1-2H3", "smiles": "CC1=NCCN=C1C"}, {"compound_id": 3439554, "pref_name": "4-(3-CHLOROBENZYLIDENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE", "inchikey": "GWHHRRLOMYJVFV-UDWIEESQSA-N", "inchi": "InChI=1S/C18H16ClN3O/c1-13-17(20-12-14-7-6-8-15(19)11-14)18(23)22(21(13)2)16-9-4-3-5-10-16/h3-12H,1-2H3/b20-12+", "smiles": "CN1N(C(=O)C(=C1C)\\N=C\\c2cccc(Cl)c2)c3ccccc3"}, {"compound_id": 3214233, "pref_name": "[4-HYDROXY-3,5-DI(PROPAN-2-YL)PHENYL] HYDROGEN SULFATE", "inchikey": "RKAQPQOYAJQIAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O5S/c1-7(2)10-5-9(17-18(14,15)16)6-11(8(3)4)12(10)13/h5-8,13H,1-4H3,(H,14,15,16)", "smiles": "CC(C)c1cc(cc(C(C)C)c1O)OS(=O)(=O)O"}, {"compound_id": 3438837, "pref_name": "N-{5-[(1-HYDROXY(2-NAPHTHYL))METHYLENE)]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}-CARBOXAMIDE", "inchikey": "IYPDWGMLKGVZCL-IBTHDSTKSA-N", "inchi": "InChI=1S/C42H30N4O5S/c1-25-10-12-27(13-11-25)38-43-35-9-5-4-8-34(35)40(50)45(38)31-20-16-28(17-21-31)39(49)44-46-41(51)36(52-42(46)29-18-22-32(47)23-19-29)24-30-15-14-26-6-2-3-7-33(26)37(30)48/h2-24,42,47-48H,1H3,(H,44,49)/b36-24-", "smiles": "Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2c4ccc(cc4)C(=O)NN5C(S\\C(=C/c6ccc7ccccc7c6O)\\C5=O)c8ccc(O)cc8"}, {"compound_id": 3215558, "pref_name": "2,2'-[(2-CARBOXY-P-PHENYLENE)BIS(IMINOVINYLENE)]BIS[3-ETHYL-4,5-DIHYDROTHIAZOLIUM] DIIODIDE", "inchikey": "DJQSHCZFTRUYPS-YRWMWMDISA-O", "inchi": "InChI=1S/C21H26N4O2S2/c1-3-24-11-13-28-19(24)7-9-22-16-5-6-18(17(15-16)21(26)27)23-10-8-20-25(4-2)12-14-29-20/h5-6,8-10,15H,3-4,7,11-14H2,1-2H3/p+1/b20-8?,22-9-,23-10?", "smiles": "[I-].[I-].CCN1CCSC1=CC=[NH+]c2ccc(NC=CC3=[N+](CC)CCS3)cc2C(O)=O"}, {"compound_id": 3220214, "pref_name": "QUINOCIDE", "inchikey": "NBAFIBBHADOTMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14/h4,6,8-11,17H,3,5,7,16H2,1-2H3", "smiles": "COc1cc(NCCCC(C)N)c2ncccc2c1"}, {"compound_id": 3247151, "pref_name": "(S)-A,A,4-TRIMETHYLCYCLOHEX-3-ENE-1-METHYL ACETATE", "inchikey": "IGODOXYLBBXFDW-LLVKDONJSA-N", "inchi": "InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3/t11-/m1/s1", "smiles": "CC(=O)OC(C)(C)[C@H]1CCC(=CC1)C;CC(=O)OC(C)(C)[C@H]1CCC(C)=CC1"}, {"compound_id": 3200238, "pref_name": "1-HYDROXYPYRENE", "inchikey": "BIJNHUAPTJVVNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H", "smiles": "Oc4ccc2ccc1cccc3c1c2c4cc3"}, {"compound_id": 3193366, "pref_name": "1-PHENYLBUTAN-1-OL", "inchikey": "HQRWWHIETAKIMO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6H2,1H3", "smiles": "OC(C=1C=CC=CC1)CCC"}, {"compound_id": 3242749, "pref_name": "ISONIAZID N-ACETYL", "inchikey": "CVBGNAKQQUWBQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)", "smiles": "CC(=NNC(=O)c1ccncc1)O"}, {"compound_id": 2126778, "pref_name": "FOSPHENYTOIN", "inchikey": "XWLUWCNOOVRFPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)", "smiles": "O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O"}, {"compound_id": 3442487, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-5-(PROP-2-YNYLOXY)-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "HMBOPPKIRGZFSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN4O3/c1-2-9-24-15-6-4-13(21(22)23)16-19(7-8-20(15)16)11-12-3-5-14(17)18-10-12/h1,3,5,10,15H,4,6-9,11H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(CC1)OCC#C"}, {"compound_id": 2123002, "pref_name": "AMMONIUM LACTATE", "inchikey": "RZOBLYBZQXQGFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O3.H3N/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);1H3", "smiles": "CC(O)C(=O)O.N"}, {"compound_id": 3248168, "pref_name": "TRIFLOXYSULFURON", "inchikey": "AIMMSOZBPYFASU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)", "smiles": "COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)OCC(F)(F)F)OC"}, {"compound_id": 3432954, "pref_name": "APIGENIN-7-O-GLUCOSIDE", "inchikey": "KMOUJOKENFFTPU-MKJMBMEGSA-N", "inchi": "InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21?/m1/s1", "smiles": "OC[C@H]1OC(Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3244192, "pref_name": "2,5-DIMETHYLPIPERIDINE", "inchikey": "ICBFNPPCXPMCBP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15N/c1-6-3-4-7(2)8-5-6/h6-8H,3-5H2,1-2H3", "smiles": "N1CC(C)CCC1C"}, {"compound_id": 3450181, "pref_name": "(S)-1-(1-PHENYLETHYL)-3-(2-(TRIFLUOROMETHYL)PHENYL)UREA ", "inchikey": "NNGHMZIOCSITOZ-NSHDSACASA-N", "inchi": "InChI=1S/C16H15F3N2O/c1-11(12-7-3-2-4-8-12)20-15(22)21-14-10-6-5-9-13(14)16(17,18)19/h2-11H,1H3,(H2,20,21,22)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccccc1C(F)(F)F)c2ccccc2"}, {"compound_id": 3455884, "pref_name": "(E)-2-((5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)(METHYL)AMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "KEDFJYYKXKPIKK-KPKJPENVSA-N", "inchi": "InChI=1S/C10H14N4O3/c1-10(2)5-8(13-17-10)14(3)9(15)7(6-11)12-16-4/h5H2,1-4H3/b12-7+", "smiles": "CO\\N=C(/C#N)\\C(=O)N(C)C1=NOC(C)(C)C1"}, {"compound_id": 3439201, "pref_name": "2-((4-(4-(2-(1H-TETRAZOL-5-YL)BENZAMIDO)BENZYL)-5-BUTYL-4H-1,2,4-TRIAZOL-3-YLSULFINYL)METHYL)BENZOIC ACID", "inchikey": "PKHRTMRWTPFXQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N8O4S/c1-2-3-12-25-31-34-29(42(41)18-20-8-4-5-9-22(20)28(39)40)37(25)17-19-13-15-21(16-14-19)30-27(38)24-11-7-6-10-23(24)26-32-35-36-33-26/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,38)(H,39,40)(H,32,33,35,36)", "smiles": "CCCCc1nnc([S+]([O-])Cc2ccccc2C(=O)O)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3227183, "pref_name": "ACID RED 41", "inchikey": "FUSRXDHHILMBIG-UHFFFAOYSA-J", "inchi": "InChI=1/C20H14N2O13S4.4Na/c23-20-17(39(33,34)35)8-10-7-11(36(24,25)26)9-16(38(30,31)32)18(10)19(20)22-21-14-5-6-15(37(27,28)29)13-4-2-1-3-12(13)14;;;;/h1-9,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(O)C(N=NC3=CC=C(C=4C=CC=CC34)S(=O)(=O)[O-])=C2C(=C1)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3208271, "pref_name": "FATTY ACIDS, C12-18, METHYL ESTERS.", "inchikey": "XIUXKAZJZFLLDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3222349, "pref_name": "1-NAPHTHALENEMETHANOL, .ALPHA.,.ALPHA.-BIS[4-(DIMETHYLAMINO)PHENYL]-4-(ETHYLAMINO)-", "inchikey": "POGFPZCWAIFSIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33N3O/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(33,21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5/h7-20,30,33H,6H2,1-5H3", "smiles": "CCNc1ccc(c2c1cccc2)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C"}, {"compound_id": 3224422, "pref_name": "POTASSIUM HYDROGEN 1,3,4-THIADIAZOLE-2,5-DITHIOLATE", "inchikey": "OCQNUKJYJIDERN-UHFFFAOYSA-L", "inchi": "InChI=1/C2H2N2S3.K/c5-1-3-4-2(6)7-1;/h(H,3,5)(H,4,6);/q;+1/p-2", "smiles": "[K+].[S-]c1nnc([S-])s1"}, {"compound_id": 3258515, "pref_name": "DI(PROPAN-2-YL)(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)SILANE", "inchikey": "VIGKXSZWCIUYJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19F13Si/c1-7(2)28(8(3)4)6-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8,28H,5-6H2,1-4H3", "smiles": "CC(C)[SiH](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C"}, {"compound_id": 2128088, "pref_name": "ROPIVACAINE", "inchikey": "ZKMNUMMKYBVTFN-HNNXBMFYSA-N", "inchi": "InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1", "smiles": "CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C"}, {"compound_id": 3221867, "pref_name": "2,8-DIBROMO-3,7-DICHLORODIBENZO-P-DIOXIN", "inchikey": "MYVLLYZAJKDZST-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br2Cl2O2/c13-5-1-9-11(3-7(5)15)18-12-4-8(16)6(14)2-10(12)17-9/h1-4H", "smiles": "Clc1cc2Oc3cc(Cl)c(Br)cc3Oc2cc1Br"}, {"compound_id": 3449979, "pref_name": "(Z)-1-(1H-IMIDAZOL-1-YL)-3,3-DIMETHYL-2-(4-(TRIFLUOROMETHYL)BENZYLIDENE)BUTAN-1-ONE", "inchikey": "MWCVAPAFWLJECD-GXDHUFHOSA-N", "inchi": "InChI=1S/C17H17F3N2O/c1-16(2,3)14(15(23)22-9-8-21-11-22)10-12-4-6-13(7-5-12)17(18,19)20/h4-11H,1-3H3/b14-10+", "smiles": "CC(C)(C)\\C(=C\\c1ccc(cc1)C(F)(F)F)\\C(=O)n2ccnc2"}, {"compound_id": 3428112, "pref_name": "5-{(S)-2-TERT-BUTOXYCARBONYLAMINO-2-[4-(2-METHOXYCARBONYL-3-HYDROXY-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-2-CARBOXYMETHOXY-BENZOIC ACID ", "inchikey": "DRQXKGKHOSMCBP-IBGZPJMESA-N", "inchi": "InChI=1S/C29H36N2O12/c1-29(2,3)43-28(39)31-19(15-17-10-11-21(42-16-23(33)34)18(14-17)26(36)37)25(35)30-12-5-6-13-41-22-9-7-8-20(32)24(22)27(38)40-4/h7-11,14,19,32H,5-6,12-13,15-16H2,1-4H3,(H,30,35)(H,31,39)(H,33,34)(H,36,37)/t19-/m0/s1", "smiles": "COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OCC(=O)O)c(c2)C(=O)O)NC(=O)OC(C)(C)C"}, {"compound_id": 3446996, "pref_name": "N-(ISOQUINOLIN-1-YL)-5-METHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "DKIHXUORVOPRNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N6O2S/c1-10-7-9-21-14(17-10)18-15(19-21)24(22,23)20-13-12-5-3-2-4-11(12)6-8-16-13/h2-9H,1H3,(H,16,20)", "smiles": "Cc1ccn2nc(nc2n1)S(=O)(=O)Nc3nccc4ccccc34"}, {"compound_id": 3449073, "pref_name": "2-(4-CHLORO-2-NITROBENZOYL)-5-(METHYLTHIOMETHYL)CYCLOHEXANE-1,3-DIONE", "inchikey": "ADWBLONYKAJUAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNO5S/c1-23-7-8-4-12(18)14(13(19)5-8)15(20)10-3-2-9(16)6-11(10)17(21)22/h2-3,6,8,14H,4-5,7H2,1H3", "smiles": "CSCC1CC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C1"}, {"compound_id": 3430147, "pref_name": "2-(2-(2,4-DIFLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHOXYPHENYL)ACETAMIDE", "inchikey": "DOCIFZMQKHGFRR-GFMRDNFCSA-N", "inchi": "InChI=1S/C20H19F2N3O2S/c1-3-27-16-7-5-14(6-8-16)23-19(26)11-15-12-28-20(25(15)2)24-18-9-4-13(21)10-17(18)22/h4-10,12H,3,11H2,1-2H3,(H,23,26)/b24-20-", "smiles": "CCOc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(F)cc3F)\\N2C)cc1"}, {"compound_id": 2322402, "pref_name": "CETILISTAT", "inchikey": "MVCQKIKWYUURMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1"}, {"compound_id": 3239950, "pref_name": "ADLUPULONE", "inchikey": "QXPOWGXRDUFAQW-UHFFFAOYSA-N", "inchi": "InChI=1/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3", "smiles": "CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O"}, {"compound_id": 3251265, "pref_name": "DISODIUM 4,5-DIHYDROXY-3,6-BIS(4-NITROPHENYLAZO)NAPHTHALENE-2,2',2',7-TETRASULPHONATE", "inchikey": "MJRUTPGDKTVYSW-OGGGYYITSA-N", "inchi": "InChI=1S/C22H14N6O18S4/c29-21-18-9(5-16(49(41,42)43)19(21)25-23-12-3-1-10(27(31)32)7-14(12)47(35,36)37)6-17(50(44,45)46)20(22(18)30)26-24-13-4-2-11(28(33)34)8-15(13)48(38,39)40/h1-8,19-20H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b25-23+,26-24+", "smiles": "O[S](=O)(=O)c1cc(ccc1NN=C2C(=O)C3=C(C=C2[S](O)(=O)=O)C=C(C(=N/Nc4ccc(cc4[S](O)(=O)=O)[N+]([O-])=O)C3=O)[S](O)(=O)=O)[N+]([O-])=O;[Na+].[Na+].[Na+].[Na+].[O-][N+](=O)c1ccc(NN=C2C(=O)C3=C(C=C2[S]([O-])(=O)=O)C=C(/C(=N/Nc4ccc(cc4[S]([O-])(=O)=O)[N+]([O-])=O)C3=O)[S]([O-])(=O)=O)c(c1)[S]([O-])(=O)=O"}, {"compound_id": 3457871, "pref_name": "(S,E)-2-AMINO-N-(5-(3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDO)-2-HYDROXYPHENYL)-4-METHYLPENTANAMIDE HYDROCHLORIDE", "inchikey": "NSVXXFQJQMFEGG-WPVSEKCSSA-N", "inchi": "InChI=1S/C21H25N3O5.ClH/c1-12(2)9-15(22)21(29)24-16-11-14(5-7-17(16)25)23-20(28)8-4-13-3-6-18(26)19(27)10-13;/h3-8,10-12,15,25-27H,9,22H2,1-2H3,(H,23,28)(H,24,29);1H/b8-4+;/t15-;/m0./s1", "smiles": "Cl.CC(C)C[C@H](N)C(=O)Nc1cc(NC(=O)\\C=C\\c2ccc(O)c(O)c2)ccc1O"}, {"compound_id": 3245443, "pref_name": "ETHANEDIOIC ACID, BIS[3,4,6-TRICHLORO-2-[(PENTYLOXY)CARBONYL]PHENYL] ESTER", "inchikey": "TZZLVFUOAYMTHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-19(31)13(27)11-15(29)21(17)39-25(35)26(36)40-22-16(30)12-14(28)20(32)18(22)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3", "smiles": "CCCCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCCC"}, {"compound_id": 2319708, "pref_name": "ADOMEGLIVANT", "inchikey": "FASLTMSUPQDLIB-MHZLTWQESA-N", "inchi": "InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1", "smiles": "Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1"}, {"compound_id": 3231360, "pref_name": "2-(3-TRIFLUOROMETHYL)PHENYLTETRAHYDRO-1,4- OXAZINE", "inchikey": "GXPYCYWPUGKQIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12F3NO/c12-11(13,14)9-3-1-2-8(6-9)10-7-15-4-5-16-10/h1-3,6,10,15H,4-5,7H2", "smiles": "FC(F)(F)c1cccc(c1)C2CNCCO2"}, {"compound_id": 3249595, "pref_name": "1,4-DINITROBENZENE", "inchikey": "FYFDQJRXFWGIBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H", "smiles": "[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3435158, "pref_name": "N4-ISOPROPYL-N5-PROPYL-3-((PYRIDIN-4-YLTHIO)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "QMUFOXAHWIEIPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O3S/c1-4-7-19-17(23)15-14(16(22)20-11(2)3)13(21-24-15)10-25-12-5-8-18-9-6-12/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,19,23)(H,20,22)", "smiles": "CCCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NC(C)C"}, {"compound_id": 3443296, "pref_name": "THEAFLAVANIN", "inchikey": "SPQGLWVRJNKSPU-FOIQADDNSA-N", "inchi": "InChI=1S/C20H16O8/c21-8-4-13(23)11-7-15(25)20(28-16(11)5-8)10-6-14(24)19(27)17-9(10)2-1-3-12(22)18(17)26/h1-6,15,20-21,23-25,27H,7H2,(H,22,26)/t15-,20-/m1/s1", "smiles": "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c4C(=O)C(=CC=Cc34)O"}, {"compound_id": 3438342, "pref_name": "4-(3-(2,5-DIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-3-METHYL-1,5-DIPHENYL-1H-PYRAZOLE", "inchikey": "MPMVYLARXGHGRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O2/c1-18-26(24-17-23(28-29-24)22-16-21(32-2)14-15-25(22)33-3)27(19-10-6-4-7-11-19)31(30-18)20-12-8-5-9-13-20/h4-16,24,29H,17H2,1-3H3", "smiles": "COc1ccc(OC)c(c1)C2=NNC(C2)c3c(C)nn(c4ccccc4)c3c5ccccc5"}, {"compound_id": 3436074, "pref_name": "2-(2-(4-BROMOPHENYL)-2-OXOETHYLTHIO)-3-ETHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "ZONLSYYDPLIUKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrN2O2S/c1-2-21-17(23)14-5-3-4-6-15(14)20-18(21)24-11-16(22)12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3", "smiles": "CCN1C(=Nc2ccccc2C1=O)SCC(=O)c3ccc(Br)cc3"}, {"compound_id": 3237667, "pref_name": "2H-PERFLUORO-2-PROPANOL", "inchikey": "BYEAHWXPCBROCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H", "smiles": "OC(C(F)(F)F)C(F)(F)F"}, {"compound_id": 2126640, "pref_name": "ESOMEPRAZOLE", "inchikey": "SUBDBMMJDZJVOS-DEOSSOPVSA-N", "inchi": "InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1", "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1"}, {"compound_id": 3441040, "pref_name": "METHYL 3-(4-METHYLPHENYL)PROPENOATE", "inchikey": "WLJBRXRCJNSDHT-BQYQJAHWSA-N", "inchi": "InChI=1S/C11H12O2/c1-9-3-5-10(6-4-9)7-8-11(12)13-2/h3-8H,1-2H3/b8-7+", "smiles": "COC(=O)\\C=C\\c1ccc(C)cc1"}, {"compound_id": 3219192, "pref_name": "3-CHLORO-4-HYDROXY-5-(ISOPROPYL)BENZALDEHYDE", "inchikey": "MJPDRZNCPYMJSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO2/c1-6(2)8-3-7(5-12)4-9(11)10(8)13/h3-6,13H,1-2H3", "smiles": "CC(C)c1cc(C=O)cc(Cl)c1O"}, {"compound_id": 3245485, "pref_name": "2-BROMO-6\u00df-FLUORO-17,21-DIHYDROXYPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 21-ACETATE", "inchikey": "NXKRMOXYVGMCPV-ZPNJXGEYSA-N", "inchi": "InChI=1/C23H26BrFO5/c1-12(26)30-11-20(28)23(29)7-5-15-13-8-18(25)16-9-19(27)17(24)10-21(16,2)14(13)4-6-22(15,23)3/h4,9-10,13,15,18,29H,5-8,11H2,1-3H3", "smiles": "O=C1C=C2C(F)CC3C(=CCC4(C)C3CCC4(O)C(=O)COC(=O)C)C2(C=C1Br)C"}, {"compound_id": 3257651, "pref_name": "3-CYCLOHEXENE-1-CARBOXYLIC ACID, 1-METHYL-, METHYL ESTER", "inchikey": "GLCJULYDLTXOEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-9(8(10)11-2)6-4-3-5-7-9/h3-4H,5-7H2,1-2H3", "smiles": "COC(=O)C1(C)CCC=CC1"}, {"compound_id": 3196116, "pref_name": "PROPAMOCARB", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)", "smiles": "N(C(OCCC)=O)CCCN(C)C"}, {"compound_id": 3253281, "pref_name": "CARBETIMER", "inchikey": "JEGDRZUZCKRZFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3O8/c1-12(13-5-3-2-4-6-13)19-17(22(32)27-23(19)33)10-9-15(21(26)31)16(24(34)35)8-7-14(20(25)30)11-18(28)29/h2-6,12,14-17,19H,7-11H2,1H3,(H2,25,30)(H2,26,31)(H,28,29)(H,34,35)(H,27,32,33)", "smiles": "[NH4+].[NH4+].CC(C1C(CCC(C(CCC(CC([O-])=O)C(N)=O)C([O-])=O)C(N)=O)C(=O)NC1=O)c2ccccc2"}, {"compound_id": 3244217, "pref_name": "DECAMETHYLTETRASILOXANE", "inchikey": "YFCGDEUVHLPRCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H30O3Si4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h1-10H3", "smiles": "O([Si](O[Si](C)(C)C)(C)C)[Si](O[Si](C)(C)C)(C)C"}, {"compound_id": 3250383, "pref_name": "1,4-BIS(CHLORODIFLUOROMETHYL)BENZENE", "inchikey": "ZFNDPTMROCQNRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2F4/c9-7(11,12)5-1-2-6(4-3-5)8(10,13)14/h1-4H", "smiles": "FC(F)(Cl)c1ccc(cc1)C(F)(F)Cl"}, {"compound_id": 3209328, "pref_name": "8-(1,1-DIMETHYLETHYL)-2,3-DIMETHYL-1,4-DIOXASPIRO[4.5]DECANE", "inchikey": "RTRJMEYMKAXBNK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-10-11(2)16-14(15-10)8-6-12(7-9-14)13(3,4)5/h10-12H,6-9H2,1-5H3", "smiles": "O1C(C)C(OC12CCC(CC2)C(C)(C)C)C"}, {"compound_id": 3221438, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-PENTADECAOXAHEXACONTAN-1-OL", "inchikey": "UGCNFGIEGOMYFL-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3244898, "pref_name": "CORTISUZOL", "inchikey": "ZKIDWWQMNXGYHV-BYJSBFAFSA-N", "inchi": "InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)33(27)35(3)17-24-19-38-39(30(24)16-28(21)35)25-10-6-5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)/t22-,27+,29+,31+,33-,35+,36+,37+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=Cc5n(ncc5C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c6cccc(c6)[S](O)(=O)=O)c7ccccc7"}, {"compound_id": 3215863, "pref_name": "BENZENE, 1-CHLORO-3-METHYL-4-NITRO- (9CI)", "inchikey": "NSMZCUAVEOTJDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3", "smiles": "Cc1cc(Cl)ccc1[N+]([O-])=O"}, {"compound_id": 3248884, "pref_name": "ACETAMIDE, N,N'-1,4-PHENYLENEBIS-", "inchikey": "KVEDKKLZCJBVNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2/c1-7(13)11-9-3-5-10(6-4-9)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)", "smiles": "CC(=O)Nc1ccc(NC(=O)C)cc1"}, {"compound_id": 3451192, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-5-(4-AMINOBENZYL)-2-BUTYL-3H-IMIDAZO[4,5-C]PYRIDIN-4(5H)-ONE", "inchikey": "POFCFEBEAJTSNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H30N8O/c1-2-3-8-28-33-27-17-18-38(19-21-11-15-24(32)16-12-21)31(40)29(27)39(28)20-22-9-13-23(14-10-22)25-6-4-5-7-26(25)30-34-36-37-35-30/h4-7,9-18H,2-3,8,19-20,32H2,1H3,(H,34,35,36,37)", "smiles": "CCCCc1nc2C=CN(Cc3ccc(N)cc3)C(=O)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6"}, {"compound_id": 3230260, "pref_name": "SODIUM 2-[(PHENYLSULPHONYL)AMINO]BENZOATE", "inchikey": "WFIUDZBQRMFNGH-UHFFFAOYSA-M", "inchi": "InChI=1/C13H11NO4S.Na/c15-13(16)11-8-4-5-9-12(11)14-19(17,18)10-6-2-1-3-7-10;/h1-9,14H,(H,15,16);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=CC1NS(=O)(=O)C=2C=CC=CC2"}, {"compound_id": 3213041, "pref_name": "1-AMINO-4-CYANO-2-NAPHTHOL", "inchikey": "BKJNOOATZWQVDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2O/c12-6-7-5-10(14)11(13)9-4-2-1-3-8(7)9/h1-5,14H,13H2", "smiles": "Nc1c(O)cc(C#N)c2c1cccc2"}, {"compound_id": 3442161, "pref_name": "(+)-2'-HYDROXYETHYL-2-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]-3-METHYLBUTANATE", "inchikey": "LPFNUNXBOMRXPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30ClN5O5/c1-5-24(11-15-6-7-17(21)22-10-15)19-16(26(29)30)12-25(13-23(19)4)18(14(2)3)20(28)31-9-8-27/h6-7,10,14,18,27H,5,8-9,11-13H2,1-4H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)C(C(C)C)C(=O)OCCO)[N+](=O)[O-]"}, {"compound_id": 3253132, "pref_name": "2-(P-TOLYL)-1,3-DIOXOLANE-4-METHANOL", "inchikey": "DPJJKJUHERNDSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O3/c1-8-2-4-9(5-3-8)11-13-7-10(6-12)14-11/h2-5,10-12H,6-7H2,1H3", "smiles": "OCC1OC(OC1)C2=CC=C(C=C2)C"}, {"compound_id": 3443476, "pref_name": "(3R,5R,8R,9S,10S,12S,13S,14S,17R)-17-((S)-1-(4-(7-CHLOROQUINOLIN-4-YLAMINO)BUTYLAMINO)PROPAN-2-YL)-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,12-DIYL DIACETATE", "inchikey": "MNYAZXCYCZRXBR-VLWXAIMPSA-N", "inchi": "InChI=1S/C39H56ClN3O4/c1-24(23-41-17-6-7-18-42-35-15-19-43-36-21-28(40)9-11-31(35)36)32-12-13-33-30-10-8-27-20-29(46-25(2)44)14-16-38(27,4)34(30)22-37(39(32,33)5)47-26(3)45/h9,11,15,19,21,24,27,29-30,32-34,37,41H,6-8,10,12-14,16-18,20,22-23H2,1-5H3,(H,42,43)/t24-,27-,29-,30+,32-,33+,34+,37+,38+,39-/m1/s1", "smiles": "C[C@H](CNCCCCNc1ccnc2cc(Cl)ccc12)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](CC[C@]6(C)[C@H]5C[C@H](OC(=O)C)[C@]34C)OC(=O)C"}, {"compound_id": 3218458, "pref_name": "1,4,6,8-TETRACHLORODIBENZOFURAN", "inchikey": "VHOBVPNETFRJED-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-3-6-10-7(14)1-2-8(15)12(10)17-11(6)9(16)4-5/h1-4H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C=CC(Cl)=C3C2=C1"}, {"compound_id": 3210490, "pref_name": "ALPHA-METHYLENE-1,3-BENZODIOXOLE-5-PROPIONALDEHYDE", "inchikey": "GQPLAQHDCOTNIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6H,1,4,7H2", "smiles": "C=C(Cc1ccc2OCOc2c1)C=O"}, {"compound_id": 3217483, "pref_name": "IRALUKAST", "inchikey": "IXJCHVMUTFCRBH-MGVWHGJXSA-N", "inchi": "InChI=1S/C38H37F3O8S/c1-3-11-29-31(18-17-27(23(2)42)36(29)45)48-19-9-7-5-4-6-8-14-34(35(44)24-12-10-13-25(20-24)38(39,40)41)50-26-15-16-28-30(43)22-33(37(46)47)49-32(28)21-26/h4,6,8,10,12-18,20-22,34-35,44-45H,3,5,7,9,11,19H2,1-2H3,(H,46,47)/b6-4-,14-8+/t34-,35?/m0/s1", "smiles": "CCCc1c(O)c(ccc1OCCCCC=C/C=C/[C@H](Sc2ccc3C(=O)C=C(Oc3c2)C(O)=O)C(O)c4cccc(c4)C(F)(F)F)C(C)=O"}, {"compound_id": 3233576, "pref_name": "CALICHEAMICIN", "inchikey": "HXCHCVDVKSCDHU-PJKCJEBCSA-N", "inchi": "InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26-,27+,28-,30+,31+,33+,34+,35+,36+,40-,42+,43+,44-,47-,48-,50-,52+,53+,55+/m1/s1", "smiles": "CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C#C/C=CC#C[C@@]4(CC(=O)C(=C3/C4=CCSSSC)NC(=O)OC)O)C)NO[C@H]5C[C@@H]([C@@H]([C@H](O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)OC)O)I)C)O)O"}, {"compound_id": 3458125, "pref_name": "4-BENZYL-6-(1-FLUORO-2-PHENYLETHYL)-5-HYDROXY-1,3-BIS(NAPHTHALEN-1-YLMETHYL)TETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "PBVJWTZUJFGJPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H37FN2O2/c42-37(25-29-13-3-1-4-14-29)39-40(45)38(26-30-15-5-2-6-16-30)43(27-33-21-11-19-31-17-7-9-23-35(31)33)41(46)44(39)28-34-22-12-20-32-18-8-10-24-36(32)34/h1-24,37-40,45H,25-28H2", "smiles": "OC1C(Cc2ccccc2)N(Cc3cccc4ccccc34)C(=O)N(Cc5cccc6ccccc56)C1C(F)Cc7ccccc7"}, {"compound_id": 3243193, "pref_name": "1-ISOPROPENYL-4-METHYLHEX-5-ENYL ACETATE", "inchikey": "ATOCHKMVAHBPNF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-6-10(4)7-8-12(9(2)3)14-11(5)13/h6,10,12H,1-2,7-8H2,3-5H3", "smiles": "O=C(OC(C(=C)C)CCC(C=C)C)C"}, {"compound_id": 3221922, "pref_name": "2-HEPTEN-4-ONE", "inchikey": "TXVAOITYBBWKMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3,5H,4,6H2,1-2H3/b5-3+", "smiles": "CCCC(=O)/C=C/C"}, {"compound_id": 3458745, "pref_name": "4-CHLORO-2-{[(5-METHOXY-1H-BENZIMIDAZOL-2-YL)SULFINYL]METHYL}-5-PHENYLTHIENO[2,3-D]PYRIMIDINE", "inchikey": "YUUBZFHSEVOBEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN4O2S2/c1-28-13-7-8-15-16(9-13)24-21(23-15)30(27)11-17-25-19(22)18-14(10-29-20(18)26-17)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,23,24)", "smiles": "COc1ccc2[nH]c(nc2c1)[S+]([O-])Cc3nc(Cl)c4c(csc4n3)c5ccccc5"}, {"compound_id": 3210417, "pref_name": "TRIETHYLAMINE", "inchikey": "ZMANZCXQSJIPKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3", "smiles": "CCN(CC)CC"}, {"compound_id": 2124934, "pref_name": "PENTAZOCINE HYDROCHLORIDE", "inchikey": "OQGYMIIFOSJQSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO.ClH/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;/h5-7,12,14,18,21H,8-11H2,1-4H3;1H", "smiles": "CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.Cl"}, {"compound_id": 3450748, "pref_name": "2,8-DIBROMO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "QDNRQKBIWDAUIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Br2N2/c16-12-1-3-14-10(5-12)7-19-9-18(14)8-11-6-13(17)2-4-15(11)19/h1-6H,7-9H2", "smiles": "Brc1ccc2N3CN(Cc2c1)c4ccc(Br)cc4C3"}, {"compound_id": 3262154, "pref_name": "HEPT-3-ENYL ISOBUTYRATE", "inchikey": "RMOVDPSOWOBAKR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h6-7,10H,4-5,8-9H2,1-3H3", "smiles": "CC(C)C(=O)OCCC=CCCC"}, {"compound_id": 3442001, "pref_name": "(3R,3AR)-3-(FURAN-3-YL)-3A-METHYL-7-((E)-(2-(2-NITROPHENYL)HYDRAZONO)METHYL)-3A,4,5,6-TETRAHYDROISOBENZOFURAN-1(3H)-ONE", "inchikey": "FOCOVEDZBOCDJA-MFBSEBAMSA-N", "inchi": "InChI=1S/C20H19N3O5/c1-20-9-4-5-13(11-21-22-15-6-2-3-7-16(15)23(25)26)17(20)19(24)28-18(20)14-8-10-27-12-14/h2-3,6-8,10-12,18,22H,4-5,9H2,1H3/b21-11+/t18-,20+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)\\C=N\\Nc4ccccc4[N+](=O)[O-]"}, {"compound_id": 3228892, "pref_name": "2,3-DIHYDROXYPROPYL 12-HYDROXY-9-OCTADECENOATE", "inchikey": "HDIFHQMREAYYJW-UHFFFAOYSA-N", "inchi": "InChI=1/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3", "smiles": "O=C(OCC(O)CO)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3456861, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)-6-(METHYLTHIO)BENZOIC ACID", "inchikey": "DYXYIXGJVFJOIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O4S2/c1-19-10-7-11(20-2)16-14(15-10)22-9-6-4-5-8(21-3)12(9)13(17)18/h4-7H,1-3H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Sc2cccc(SC)c2C(=O)O)n1"}, {"compound_id": 3253543, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 5-[[4-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]BENZOYL]AMINO]-4-HYDROXY-3-[(2-SULFOPHENYL)AZO]-, TRISODIUM SALT", "inchikey": "DTJYROFTDDFIPE-UHFFFAOYSA-K", "inchi": "InChI=1/C27H17ClF2N6O11S3.3Na/c28-21-24(29)33-27(30)34-25(21)31-14-7-5-12(6-8-14)26(38)32-17-11-15(48(39,40)41)9-13-10-19(50(45,46)47)22(23(37)20(13)17)36-35-16-3-1-2-4-18(16)49(42,43)44;;;/h1-11,37H,(H,32,38)(H,31,33,34)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC=CC3S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C4=CC=C(C=C4)NC=5N=C(F)N=C(F)C5Cl"}, {"compound_id": 3221971, "pref_name": "MAGNESIUM ATP", "inchikey": "CYYJCOXYBYJLIK-MCDZGGTQSA-L", "inchi": "InChI=1S/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1", "smiles": "[Mg++].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O"}, {"compound_id": 3436368, "pref_name": "3-O-(2-OXO-2-PHENYL-ETHYL)-KARANJONOL", "inchikey": "VOGZECCZNNRXNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16O5/c26-20(16-7-3-1-4-8-16)15-29-25-22(27)19-11-12-21-18(13-14-28-21)24(19)30-23(25)17-9-5-2-6-10-17/h1-14H,15H2", "smiles": "O=C(COC1=C(Oc2c(ccc3occc23)C1=O)c4ccccc4)c5ccccc5"}, {"compound_id": 3442061, "pref_name": 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"pref_name": "BICYCLO[2.2.1]HEPT-5-EN-2-YLMETHYL BICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLATE", "inchikey": "SOSZGLNDFITMMF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20O2/c17-16(15-8-11-2-4-13(15)6-11)18-9-14-7-10-1-3-12(14)5-10/h1-4,10-15H,5-9H2", "smiles": "O=C(OCC1CC2C=CC1C2)C3CC4C=CC3C4"}, {"compound_id": 3231417, "pref_name": "METHYL 2-HEPTYL-2,3-DIHYDRO-3-[2-(3-METHOXY-3-OXOPROPOXY)ETHYL]-1H-IMIDAZOLE-1-PROPIONATE", "inchikey": "QRPOISBXIZMALK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H36N2O5/c1-4-5-6-7-8-9-18-21(12-10-19(23)25-2)13-14-22(18)15-17-27-16-11-20(24)26-3/h13-14,18H,4-12,15-17H2,1-3H3", "smiles": "O=C(OC)CCOCCN1C=CN(CCC(=O)OC)C1CCCCCCC"}, {"compound_id": 3122856, "pref_name": "ARBEKACIN", "inchikey": "MKKYBZZTJQGVCD-XTCKQBCOSA-N", "inchi": "InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1", "smiles": "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O"}, {"compound_id": 3207968, "pref_name": "1-HEXADECANAMINIUM, N,N,N-TRIMETHYL-, CHLORIDE (1:1)", "inchikey": "WOWHHFRSBJGXCM-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3213055, "pref_name": "FD&C GREEN NO. 1", "inchikey": "XKTMIJODWOEBKO-UHFFFAOYSA-M", "inchi": "InChI=1S/C37H38N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25,37H,3-4,26-27H2,1-2H3,(H,40,41,42)(H,43,44,45)", "smiles": "[Na+].CCN(Cc1cc(ccc1)S(=O)(=O)[O-])c1ccc(cc1)[C+](c1ccccc1)c1ccc(cc1)N(CC)Cc1cc(ccc1)S(=O)(=O)[O-]"}, {"compound_id": 3215298, "pref_name": "AZIDAMFENICOL [INN:BAN:DCF]", "inchikey": "SGRUZFCHLOFYHZ-MWLCHTKSSA-N", "inchi": "InChI=1S/C11H13N5O5/c12-15-13-5-10(18)14-9(6-17)11(19)7-1-3-8(4-2-7)16(20)21/h1-4,9,11,17,19H,5-6H2,(H,14,18)/t9-,11-/m1/s1", "smiles": "OC[C@@H](NC(=O)CN=[N+]=[N-])[C@H](O)c1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3226688, "pref_name": "TERPINYL PROPIONATE", "inchikey": "CMKQOKAXUWQAHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3", "smiles": "CCC(=O)OC(C)(C)C1CCC(=CC1)C"}, {"compound_id": 3430615, "pref_name": "MADECASSIC ACID", "inchikey": "PRAUVHZJPXOEIF-AOLYGAPISA-N", "inchi": "InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2[C@H]1C)C(=O)O"}, {"compound_id": 3230343, "pref_name": "1-[BIS(4-FLUOROPHENYL)METHYL]PIPERAZINE", "inchikey": "TTXIFFYPVGWLSE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18F2N2/c18-15-5-1-13(2-6-15)17(21-11-9-20-10-12-21)14-3-7-16(19)8-4-14/h1-8,17,20H,9-12H2", "smiles": "FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)N3CCNCC3"}, {"compound_id": 3449565, "pref_name": "1-(4-FLUOROPHENYL)-3-(5-FLUOROBENZIMIDAZOL-2-YL)ACYLUREA", "inchikey": "UXCAAFMWPDMBTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F2N4O2/c16-8-1-4-10(5-2-8)18-15(23)21-14(22)13-19-11-6-3-9(17)7-12(11)20-13/h1-7H,(H,19,20)(H2,18,21,22,23)", "smiles": "Fc1ccc(NC(=O)NC(=O)c2nc3cc(F)ccc3[nH]2)cc1"}, {"compound_id": 3434267, "pref_name": "N-(2-CHLORO-1-(4-CHLOROPHENYL)ETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UBPVLQXNBHFEJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17Cl2N3O/c1-3-12-8-14(20(2)19-12)15(21)18-13(9-16)10-4-6-11(17)7-5-10/h4-8,13H,3,9H2,1-2H3,(H,18,21)", "smiles": "CCc1cc(C(=O)NC(CCl)c2ccc(Cl)cc2)n(C)n1"}, {"compound_id": 3261279, "pref_name": "C14 ALCOHOL, 6 EO, 6 PO", "inchikey": "MXNBTZBYSYNICY-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H90O13/c1-8-9-10-11-12-13-14-15-16-17-18-19-21-51-33-39(2)53-35-41(4)55-37-43(6)57-38-44(7)56-36-42(5)54-34-40(3)52-32-31-50-30-29-49-28-27-48-26-25-47-24-23-46-22-20-45/h39-45H,8-38H2,1-7H3", "smiles": "CCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3438292, "pref_name": "3-(BENZYLIDENEAMINO)-7-CHLORO-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "WTVJPNKSIRHZLO-OEAKJJBVSA-N", "inchi": "InChI=1S/C21H14ClN3O/c22-17-11-12-18-19(13-17)24-20(16-9-5-2-6-10-16)25(21(18)26)23-14-15-7-3-1-4-8-15/h1-14H/b23-14+", "smiles": "Clc1ccc2C(=O)N(\\N=C\\c3ccccc3)C(=Nc2c1)c4ccccc4"}, {"compound_id": 3260036, "pref_name": "[R-(Z)]-5-ISOPROPYL-8-METHYLNONA-6,8-DIEN-2-ONE", "inchikey": "PQDRXUSSKFWCFA-VURMDHGXSA-N", "inchi": "InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6-", "smiles": "CC(C)C(CCC(C)=O)C=C/C(C)=C"}, {"compound_id": 3225009, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-(4-NITROPHENYL)-", "inchikey": "ANHISTOUUYKCMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O4/c20-16-10-12-4-2-1-3-11(12)9-15(16)17(21)18-13-5-7-14(8-6-13)19(22)23/h1-10,20H,(H,18,21)", "smiles": "Oc1cc2ccccc2cc1C(=O)Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3246525, "pref_name": "ETHYL 1-AMINO-7-CHLORO-6-FLUORO-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLATE", "inchikey": "QXKFZOWUCALDEX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10ClFN2O3/c1-2-19-12(18)7-5-16(15)10-4-8(13)9(14)3-6(10)11(7)17/h3-5H,2,15H2,1H3", "smiles": "O=C(OCC)C1=CN(N)C2=CC(Cl)=C(F)C=C2C1=O"}, {"compound_id": 3229483, "pref_name": "2-METHYLDECANAL", "inchikey": "LBICMZLDYMBIGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-11(2)10-12/h10-11H,3-9H2,1-2H3", "smiles": "CCCCCCCCC(C)C=O"}, {"compound_id": 2318926, "pref_name": "POSELTINIB", "inchikey": "LZMJNVRJMFMYQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)", "smiles": "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1"}, {"compound_id": 3233131, "pref_name": "3H-PURIN-6-OL 1-OXIDE", "inchikey": "CTDZUHPRCRCVDS-UHFFFAOYSA-N", "inchi": "InChI=1/C5H4N4O2/c10-5-3-4(7-1-6-3)8-2-9(5)11/h1-2,10H,(H,6,7,8)", "smiles": "[O-][N+]1=CNC2=NC=NC2=C1O"}, {"compound_id": 3443688, "pref_name": "2,6-DI(FURAN-2-YL)-3-METHYLPIPERIDIN-4-ONE OXIME", "inchikey": "QDWKJWZJSSEORS-YBEGLDIGSA-N", "inchi": "InChI=1S/C14H16N2O3/c1-9-10(16-17)8-11(12-4-2-6-18-12)15-14(9)13-5-3-7-19-13/h2-7,9,11,14-15,17H,8H2,1H3/b16-10-", "smiles": "CC1C(NC(C/C/1=N/O)c2occc2)c3occc3"}, {"compound_id": 2126584, "pref_name": "ENCAINIDE", "inchikey": "PJWPNDMDCLXCOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)", "smiles": "COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1"}, {"compound_id": 3441415, "pref_name": "1-ISOPENTYLOXY-3-ETHOXYBENZENE", "inchikey": "LGXROOWLLYRLLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-4-14-12-6-5-7-13(10-12)15-9-8-11(2)3/h5-7,10-11H,4,8-9H2,1-3H3", "smiles": "CCOc1cccc(OCCC(C)C)c1"}, {"compound_id": 3209031, "pref_name": "HETERONIUM", "inchikey": "IGWCFPFGZULDHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22NO3S/c1-19(2)11-10-15(13-19)22-17(20)18(21,16-9-6-12-23-16)14-7-4-3-5-8-14/h3-9,12,15,21H,10-11,13H2,1-2H3/q+1", "smiles": "[Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(c2sccc2)c3ccccc3"}, {"compound_id": 3428794, "pref_name": "METHYL 5-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-TERT-BUTYL-1-PROPYL-1H-PYRAZOLE-4-CARBOXYLATE ", "inchikey": "KEUHSMYHMCKPDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30N6O2/c1-6-15-32-21(22(25(33)34-5)23(29-32)26(2,3)4)16-17-11-13-18(14-12-17)19-9-7-8-10-20(19)24-27-30-31-28-24/h7-14H,6,15-16H2,1-5H3,(H,27,28,30,31)", "smiles": "CCCn1nc(c(C(=O)OC)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C(C)(C)C"}, {"compound_id": 3248521, "pref_name": "3-AMINO-6-HYDROXY-2-PYRIDONE HYDROCHLORIDE", "inchikey": "GBJIGTQQRZBAML-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6N2O2.ClH/c6-3-1-2-4(8)7-5(3)9;/h1-2H,6H2,(H2,7,8,9);1H", "smiles": "Cl.O=C1NC(O)=CC=C1N"}, {"compound_id": 2127599, "pref_name": "OLMUTINIB", "inchikey": "FDMQDKQUTRLUBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)", "smiles": "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1"}, {"compound_id": 3225812, "pref_name": "DIPHOSPHORIC ACID, COMPD. WITH PIPERAZINE (1:1)", "inchikey": "MWFNQNPDUTULBC-UHFFFAOYSA-N", "smiles": "N1CCNCC1.P(=O)(O)(O)OP(=O)(O)O"}, {"compound_id": 3435087, "pref_name": "(CIS)-5-(6-CHLORO-PYRIDIN-3-YLMETHYL)-8-METHYL-6-NITRO-1,2,3,3A,4,5,7,8,9,9B-DECAHYDRO-5,8,9A-TRIAZA-CYCLOPENTA[A]NAPHTHALENE", "inchikey": "UGQGQBZQTKXLOQ-ZIAGYGMSSA-N", "inchi": "InChI=1S/C17H22ClN5O2/c1-20-10-15(23(24)25)17-21(8-12-5-6-16(18)19-7-12)9-13-3-2-4-14(13)22(17)11-20/h5-7,13-14H,2-4,8-11H2,1H3/t13-,14-/m1/s1", "smiles": "CN1CN2[C@@H]3CCC[C@@H]3CN(Cc4ccc(Cl)nc4)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3221843, "pref_name": "4-HYDROXY-2,5,6-TRICHLOROISOPHTHALONITRILE", "inchikey": "MDQKYGOECVSPIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H", "smiles": "Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N"}, {"compound_id": 3260310, "pref_name": "DECURSINOL ANGELATE", "inchikey": "AGABNGOXUSXQDD-XKGFZTIGSA-N", "inchi": "InChI=1S/C19H20O5/c1-5-11(2)18(21)23-16-9-13-8-12-6-7-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/b11-5-/t16-/m0/s1", "smiles": "C/C=C(/C)C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C"}, {"compound_id": 3446412, "pref_name": "ETHYL 2-(5-(4-(4-METHYLPHENETHOXY)BENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "TYKXOUQIFLRVNN-UVTDQMKNSA-N", "inchi": "InChI=1S/C17H19NO5S/c1-3-9-23-13-7-5-12(6-8-13)10-14-16(20)18(17(21)24-14)11-15(19)22-4-2/h5-8,10H,3-4,9,11H2,1-2H3/b14-10-", "smiles": "CCCOc1ccc(\\C=C\\2/SC(=O)N(CC(=O)OCC)C2=O)cc1"}, {"compound_id": 3227883, "pref_name": "N-METHYL-L-HISTIDINE", "inchikey": "CYZKJBZEIFWZSR-LURJTMIESA-N", "inchi": "InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1", "smiles": "CN[C@@H](Cc1cnc[nH]1)C(=O)O"}, {"compound_id": 3434341, "pref_name": "4-(4-CHLOROBENZYLIDENEAMINO)-1-((4-(4-METHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "QJNFHXSXVVIBIK-RPPGKUMJSA-N", "inchi": "InChI=1S/C20H20ClF3N8S/c1-14-6-7-25-18(27-14)30-10-8-29(9-11-30)13-31-19(33)32(17(28-31)20(22,23)24)26-12-15-2-4-16(21)5-3-15/h2-7,12H,8-11,13H2,1H3/b26-12+", "smiles": "Cc1ccnc(n1)N2CCN(CN3N=C(N(\\N=C\\c4ccc(Cl)cc4)C3=S)C(F)(F)F)CC2"}, {"compound_id": 3225080, "pref_name": "SODIUM P-[[4,6-DIAMINO-5-(PHENYLAZO)-M-TOLYL]AZO]BENZENESULPHONATE", "inchikey": "IVSTZUOVIPZRCU-UHFFFAOYSA-M", "inchi": "InChI=1/C19H18N6O3S.Na/c1-12-11-16(24-22-14-7-9-15(10-8-14)29(26,27)28)18(21)19(17(12)20)25-23-13-5-3-2-4-6-13;/h2-11H,20-21H2,1H3,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(C(N)=C(N=NC=3C=CC=CC3)C2N)C)C=C1"}, {"compound_id": 3256954, "pref_name": "SPIROLIDE E", "inchikey": "TYMNWMCNMIHOHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H63NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20-21,26,29,31,33-36,44,47H,1,8-19,22-24,43H2,2-7H3", "smiles": "CC1CC23CCC4(O2)C(CCC(O4)CC(=C)CCCC(=O)C5(CCC(=C(C5/C=C(/C(CC1O3)O)C)C)C6C=C(C(=O)O6)C)CCC(C)CN)(C)O"}, {"compound_id": 2319094, "pref_name": "MITOQUINOL CATION", "inchikey": "SIRZPOBKMRMKDI-UHFFFAOYSA-O", "inchi": "InChI=1S/C37H45O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3,(H-,38,39)/p+1", "smiles": "COc1c(O)c(C)c(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1OC"}, {"compound_id": 3201832, "pref_name": "SORAPRAZAN", "inchikey": "PWILYDZRJORZDR-MISYRCLQSA-N", "inchi": "InChI=1S/C21H25N3O3/c1-13-14(2)24-10-9-16-18(21(24)22-13)23-17(15-7-5-4-6-8-15)19(25)20(16)27-12-11-26-3/h4-10,17,19-20,23,25H,11-12H2,1-3H3/t17-,19-,20-/m1/s1", "smiles": "COCCO[C@H]1[C@H](O)[C@H](Nc2c1ccn3c(C)c(C)nc23)c4ccccc4"}, {"compound_id": 3435781, "pref_name": "N'-(4-(4-NITROPHENYLAMINO)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "RJJNKVDPDOLNHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N10O3/c31-17(13-8-11-21-12-9-13)28-29-20-26-18(23-14-4-6-15(7-5-14)30(32)33)25-19(27-20)24-16-3-1-2-10-22-16/h1-12H,(H,28,31)(H3,22,23,24,25,26,27,29)", "smiles": "[O-][N+](=O)c1ccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2)cc1"}, {"compound_id": 3194351, "pref_name": "1,3,5-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE, 1,3,5-TRIS(6-ISOCYANATOHEXYL)-", "inchikey": "KCZQSKKNAGZQSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H36N6O6/c31-19-25-13-7-1-4-10-16-28-22(34)29(17-11-5-2-8-14-26-20-32)24(36)30(23(28)35)18-12-6-3-9-15-27-21-33/h1-18H2", "smiles": "O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O"}, {"compound_id": 3432400, "pref_name": "1-(4-CHLOROPHENYL)-3-(PYRIDIN-2-YLMETHYL)UREA ", "inchikey": "WLSDCAIMGPHSLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClN3O/c14-10-4-6-11(7-5-10)17-13(18)16-9-12-3-1-2-8-15-12/h1-8H,9H2,(H2,16,17,18)", "smiles": "Clc1ccc(NC(=O)NCc2ccccn2)cc1"}, {"compound_id": 3442427, "pref_name": "ABOA", "inchikey": "WMCXUMDENBVTMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO4/c1-7(12)15-11-8-4-2-3-5-9(8)14-6-10(11)13/h2-5H,6H2,1H3", "smiles": "CC(=O)ON1C(=O)COc2ccccc12"}, {"compound_id": 3232234, "pref_name": "2,2,2-TRIFLUOROETHYL 2-CHLOROACRYLATE", "inchikey": "BOASSOYETJYEJF-UHFFFAOYSA-N", "inchi": "InChI=1/C5H4ClF3O2/c1-3(6)4(10)11-2-5(7,8)9/h1-2H2", "smiles": "O=C(OCC(F)(F)F)C(Cl)=C"}, {"compound_id": 3448288, "pref_name": "2-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-5-CHLOROMETHYL-1,3,4-OXADIAZOLE", "inchikey": "PFOZFYLAKIDWMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N4O/c1-3-5-7(11)8(15(2)14-5)9-13-12-6(4-10)16-9/h3-4H2,1-2H3", "smiles": "CCc1nn(C)c(c1Cl)c2oc(CCl)nn2"}, {"compound_id": 3435644, "pref_name": "1-[1-(2,4-DIHYDROXYPHENYL)-3-(2-HYDROXYPHENYL)ALLYLIDENE]-4-(4-BROMOPHENYL)SEMICARBAZIDE", "inchikey": "OMLUIHUAKUBYGU-PUMILQKDSA-N", "inchi": "InChI=1S/C22H18BrN3O4/c23-15-6-8-16(9-7-15)24-22(30)26-25-19(18-11-10-17(27)13-21(18)29)12-5-14-3-1-2-4-20(14)28/h1-13,27-29H,(H2,24,26,30)/b12-5+,25-19+", "smiles": "Oc1ccc(\\C(=N\\NC(=O)Nc2ccc(Br)cc2)\\C=C\\c3ccccc3O)c(O)c1"}, {"compound_id": 3248588, "pref_name": "SEPAZONIUM CHLORIDE", "inchikey": "RHEJCPIREFCJNF-UHFFFAOYSA-M", "inchi": "InChI=1/C26H23Cl4N2O.ClH/c27-21-7-6-20(24(29)14-21)17-33-26(23-9-8-22(28)15-25(23)30)16-32-13-12-31(18-32)11-10-19-4-2-1-3-5-19;/h1-9,12-15,18,26H,10-11,16-17H2;1H/q+1;/p-1", "smiles": "[Cl-].ClC1=CC=C(C(Cl)=C1)COC(C2=CC=C(Cl)C=C2Cl)CN3C=C[N+](=C3)CCC=4C=CC=CC4"}, {"compound_id": 2318650, "pref_name": "CHLOROPHENOTHANE", "inchikey": "YVGGHNCTFXOJCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H", "smiles": "Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1"}, {"compound_id": 3460190, "pref_name": "3,4-BIS(4-METHYLPHENYL)ISOTHIOCHROMENO[3,4-E][1,2]OXAZINE", "inchikey": "HJPAXZDUCZUQFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19NOS/c1-16-7-11-18(12-8-16)22-23(19-13-9-17(2)10-14-19)26-27-24-21-6-4-3-5-20(21)15-28-25(22)24/h3-15H,1-2H3", "smiles": "Cc1ccc(cc1)C2=NOC3=C4C=CC=CC4=CSC3=C2c5ccc(C)cc5"}, {"compound_id": 3441884, "pref_name": "CECROPIN A", "inchikey": "QPQZSKVPFUAWAU-IRCPFGJUSA-N", "inchi": "InChI=1S/C184H312N52O47/c1-27-98(16)145(181(280)234-149(102(20)31-5)180(279)216-114(58-38-45-75-186)158(257)205-103(21)151(250)204-92-138(245)236-82-52-65-130(236)172(271)207-106(24)153(252)227-143(96(12)13)175(274)208-107(25)154(253)228-144(97(14)15)176(275)230-142(95(10)11)174(273)203-89-135(242)210-120(66-70-131(193)238)159(258)206-105(23)155(254)235-150(108(26)237)182(281)219-122(68-72-133(195)240)167(266)231-146(99(17)28-2)177(276)209-104(22)152(251)220-124(183(282)283)63-43-50-80-191)226-137(244)91-201-157(256)129(87-140(248)249)225-162(261)119(64-51-81-199-184(197)198)217-178(277)148(101(19)30-4)233-171(270)128(86-134(196)241)224-163(262)121(67-71-132(194)239)211-136(243)90-202-173(272)141(94(8)9)229-165(264)117(61-41-48-78-189)213-164(263)123(69-73-139(246)247)218-179(278)147(100(18)29-3)232-166(265)118(62-42-49-79-190)212-160(259)115(59-39-46-76-187)214-169(268)126(84-109-53-33-32-34-54-109)223-168(267)125(83-93(6)7)222-161(260)116(60-40-47-77-188)215-170(269)127(221-156(255)112(192)56-37-44-74-185)85-110-88-200-113-57-36-35-55-111(110)113/h32-36,53-55,57,88,93-108,112,114-130,141-150,200,237H,27-31,37-52,56,58-87,89-92,185-192H2,1-26H3,(H2,193,238)(H2,194,239)(H2,195,240)(H2,196,241)(H,201,256)(H,202,272)(H,203,273)(H,204,250)(H,205,257)(H,206,258)(H,207,271)(H,208,274)(H,209,276)(H,210,242)(H,211,243)(H,212,259)(H,213,263)(H,214,268)(H,215,269)(H,216,279)(H,217,277)(H,218,278)(H,219,281)(H,220,251)(H,221,255)(H,222,260)(H,223,267)(H,224,262)(H,225,261)(H,226,244)(H,227,252)(H,228,253)(H,229,264)(H,230,275)(H,231,266)(H,232,265)(H,233,270)(H,234,280)(H,235,254)(H,246,247)(H,248,249)(H,282,283)(H4,197,198,199)/t98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,112-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O"}, {"compound_id": 3440518, "pref_name": "PEBULATE", "inchikey": "SGEJQUSYQTVSIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3", "smiles": "CCCCN(CC)C(=O)SCCC"}, {"compound_id": 3225589, "pref_name": "[[4-[(4-AMINOPHENYL)(4-IMINOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]PHENYL]AMINO]BENZENESULPHONIC ACID", "inchikey": "ZOYBVMFJRFTUMU-UHFFFAOYSA-N", "inchi": "InChI=1/C25H21N3O3S/c26-20-11-5-17(6-12-20)25(18-7-13-21(27)14-8-18)19-9-15-22(16-10-19)28-23-3-1-2-4-24(23)32(29,30)31/h1-16,26,28H,27H2,(H,29,30,31)", "smiles": "O=S(=O)(O)C=1C=CC=CC1NC2=CC=C(C=C2)C(=C3C=CC(=N)C=C3)C4=CC=C(N)C=C4"}, {"compound_id": 3439743, "pref_name": "ETHYL-2-METHYL-4-(4-HYDROXY-3-METHOXY PHENYL)-4HPYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE-3-CARBOXYLATE", "inchikey": "IQKKUEYECREODX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O4S/c1-4-27-20(25)18-12(2)22-21-23(14-7-5-6-8-17(14)28-21)19(18)13-9-10-15(24)16(11-13)26-3/h5-11,19,24H,4H2,1-3H3", "smiles": "CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c4ccc(O)c(OC)c4"}, {"compound_id": 3236215, "pref_name": "D-GLUCITOL 1,6-BIS(3-MERCAPTOPROPIONATE)", "inchikey": "LQOOOJZQVCKCNK-IWXIMVSXSA-N", "inchi": "InChI=1/C12H22O8S2/c13-7(5-19-9(15)1-3-21)11(17)12(18)8(14)6-20-10(16)2-4-22/h7-8,11-14,17-18,21-22H,1-6H2", "smiles": "O=C(OCC(O)C(O)C(O)C(O)COC(=O)CCS)CCS"}, {"compound_id": 3207162, "pref_name": "9,10-DIHYDRO-9,9-DIMETHYL-2-(1-METHYLETHYL)ACRIDINE", "inchikey": "VHXQUJDDGXZCDP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H21N/c1-12(2)13-9-10-17-15(11-13)18(3,4)14-7-5-6-8-16(14)19-17/h5-12,19H,1-4H3", "smiles": "C=1C=CC2=C(C1)NC3=CC=C(C=C3C2(C)C)C(C)C"}, {"compound_id": 3440650, "pref_name": "[32P]-POTASSIUM PHOSPHONATE", "inchikey": "BJOFGDRHPOYQKI-VLROPVBBSA-N", "inchi": "InChI=1S/K.H2O3P/c;1-4(2)3/h;(H2,1,2,3)/q+1;-1/i;4+1", "smiles": "[K+].O[32P-](=O)O"}, {"compound_id": 3446569, "pref_name": "2-CHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLAMINO)-3,5-DINITROBENZONITRILE", "inchikey": "RKZSOMNLUWLTGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4Cl2F3N5O4/c14-7-2-6(13(16,17)18)4-20-12(7)21-10-8(22(24)25)1-5(3-19)9(15)11(10)23(26)27/h1-2,4H,(H,20,21)", "smiles": "[O-][N+](=O)c1cc(C#N)c(Cl)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 3428629, "pref_name": "TETRAPHENYLPORPHYRIN", "inchikey": "AQPPOLXYUQPDOD-LWQDQPMZSA-N", "inchi": "InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45-46H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-", "smiles": "C1=Cc2nc1c(c3C=Cc([nH]3)c(c4ccccc4)c5ccc([nH]5)c(c6ccccc6)c7ccc(n7)c2c8ccccc8)c9ccccc9"}, {"compound_id": 3428224, "pref_name": "5-CHLOROINDOLINE-2,3-DIONE ", "inchikey": "XHDJYQWGFIBCEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)", "smiles": "Clc1ccc2NC(=O)C(=O)c2c1"}, {"compound_id": 3451540, "pref_name": "3-(4-CHLOROPHENYL)-2-((1,5-DIMETHYL-3-OXO-2-PHENYL-2, 3-DIHYDRO-1H-PYRAZOL-4-YLIMINO)METHYL)-6-IODOQUINAZOLIN-4(3H)-ONE", "inchikey": "VICLNEPRWRZONF-WKULSOCRSA-N", "inchi": "InChI=1S/C26H19ClIN5O2/c1-16-24(26(35)33(31(16)2)20-6-4-3-5-7-20)29-15-23-30-22-13-10-18(28)14-21(22)25(34)32(23)19-11-8-17(27)9-12-19/h3-15H,1-2H3/b29-15+", "smiles": "CN1N(C(=O)C(=C1C)\\N=C\\C2=Nc3ccc(I)cc3C(=O)N2c4ccc(Cl)cc4)c5ccccc5"}, {"compound_id": 3432110, "pref_name": "N-(5-(ETHYLTHIO)-1,3,4-THIADIAZOL-2-YL)-2-METHYLQUINOLINE-4-CARBOXAMIDE ", "inchikey": "YKPGFADHJWDLIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4OS2/c1-3-21-15-19-18-14(22-15)17-13(20)11-8-9(2)16-12-7-5-4-6-10(11)12/h4-8H,3H2,1-2H3,(H,17,18,20)", "smiles": "CCSc1nnc(NC(=O)c2cc(C)nc3ccccc23)s1"}, {"compound_id": 3434592, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL BENZOATE", "inchikey": "PSDXJRSOBIIUGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23NO4/c1-15-8-9-16(2)19(14-15)20-21(29-23(28)17-6-4-3-5-7-17)24(25-22(20)27)12-10-18(26)11-13-24/h3-9,14H,10-13H2,1-2H3,(H,25,27)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)c3ccccc3)C4(CCC(=O)CC4)NC2=O"}, {"compound_id": 3254002, "pref_name": "1,2-ETHANEDIOL, 1,2-DIFORMATE", "inchikey": "IKCQWKJZLSDDSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4/c5-3-7-1-2-8-4-6/h3-4H,1-2H2", "smiles": "O=COCCOC=O"}, {"compound_id": 2128416, "pref_name": "TENAPANOR", "inchikey": "DNHPDWGIXIMXSA-CXNSMIOJSA-N", "inchi": "InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/t43-,44-/m0/s1", "smiles": "CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1"}, {"compound_id": 2123465, "pref_name": "CINACALCET HYDROCHLORIDE", "inchikey": "QANQWUQOEJZMLL-PKLMIRHRSA-N", "inchi": "InChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1", "smiles": "C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl"}, {"compound_id": 3454412, "pref_name": "2-CYANO-N-(1-(2,4-DICHLOROPHENYL)ETHYL)-3,3-DIMETHYLPENT-4-ENAMIDE", "inchikey": "UIEPJLDLXVVZNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18Cl2N2O/c1-5-16(3,4)13(9-19)15(21)20-10(2)12-7-6-11(17)8-14(12)18/h5-8,10,13H,1H2,2-4H3,(H,20,21)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C=C)c1ccc(Cl)cc1Cl"}, {"compound_id": 3236158, "pref_name": "1-(METHOXYMETHYL)PROPYL ACRYLATE", "inchikey": "UGUWQOBYUTTXNN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c1-4-7(6-10-3)11-8(9)5-2/h5,7H,2,4,6H2,1,3H3", "smiles": "O=C(OC(COC)CC)C=C"}, {"compound_id": 3444883, "pref_name": "5-(3-(4-OXO-4H-CHROMEN-2-YL)BENZYLIDENE)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "GIEUAPMQQBYYAC-NTEUORMPSA-N", "inchi": "InChI=1S/C19H12N2O4/c22-15-10-17(25-16-7-2-1-6-13(15)16)12-5-3-4-11(8-12)9-14-18(23)21-19(24)20-14/h1-10H,(H2,20,21,23,24)/b14-9+", "smiles": "O=C1NC(=O)\\C(=C/c2cccc(c2)C3=CC(=O)c4ccccc4O3)\\N1"}, {"compound_id": 3225763, "pref_name": "(S)-2-HYDROXY-4-[[(PHENYLMETHOXY)CARBONYL]AMINO]BUTYRIC ACID", "inchikey": "ULKOBRDRCYROKY-JTQLQIEISA-N", "inchi": "InChI=1/C12H15NO5/c14-10(11(15)16)6-7-13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16)", "smiles": "O=C(O)C(O)CCNC(=O)OCC=1C=CC=CC1"}, {"compound_id": 3261854, "pref_name": "TRANS-2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-3,7-DIHYDROXY-4-BENZOPYRONE", "inchikey": "FNUPUYFWZXZMIE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H", "smiles": "O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O"}, {"compound_id": 3429636, "pref_name": "(E)-2-STYRYL-4H-CHROMEN-4-ONE ", "inchikey": "LSTAHPMLLDYWKN-ZHACJKMWSA-N", "inchi": "InChI=1S/C17H12O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-12H/b11-10+", "smiles": "O=C1C=C(Oc2ccccc12)\\C=C\\c3ccccc3"}, {"compound_id": 3233318, "pref_name": "METHANOL, TRIBROMO-", "inchikey": "ACRXLLXANWELLX-UHFFFAOYSA-N", "inchi": "InChI=1S/CHBr3O/c2-1(3,4)5/h5H", "smiles": "OC(Br)(Br)Br"}, {"compound_id": 3451004, "pref_name": "4-HYDROXY-3-NITRO-2H-CHROMEN-2-ONE", "inchikey": "NZQAQAUWFHMVEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H", "smiles": "OC1=C(C(=O)Oc2ccccc12)[N+](=O)[O-]"}, {"compound_id": 3193444, "pref_name": "CIS-ALPHA-ZEARALENOL", "inchikey": "FPQFYIAXQDXNOR-GXTWGEPZSA-N", "inchi": "InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/t12-,14+/m0/s1", "smiles": "c1c(cc2c(c1O)C(=O)O[C@H](CCC[C@@H](CCCC=C2)O)C)O;[H]C1=C([H])/C2=CC(O)=CC(O)=C2C(=O)O[C@@]([H])(C)CCC[C@]([H])(O)CCC1;C[C@H]1CCC[C@@H](CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O)O;C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1;C[C@H]1CCC[C@H](O)CCCC=CC2=CC(O)=CC(O)=C2C(=O)O1;C[C@H]1CCC[C@H](O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1"}, {"compound_id": 3427315, "pref_name": "O-FLUORO-6-BENZYLTHIOINOSINE ", "inchikey": "KCQUOFKAISTLEW-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H17FN4O4S/c18-10-4-2-1-3-9(10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccccc4F)ncnc23"}, {"compound_id": 3456511, "pref_name": "2-((2,4-DIMETHYLPHENOXY)METHYL)-5-METHYL-7H-[1,3,4]THIADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE", "inchikey": "VFROIWSVGHKDGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4OS2/c1-8-4-5-11(9(2)6-8)19-7-12-17-18-10(3)15-13(20)16-14(18)21-12/h4-6H,7H2,1-3H3", "smiles": "CC1=NC(=S)N=C2SC(=NN12)COc3ccc(C)cc3C"}, {"compound_id": 3195312, "pref_name": "ISOICOSYL METHACRYLATE", "inchikey": "DCJOCPLKOTVHGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O2/c1-22(2)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-26-24(25)23(3)4/h22H,3,5-21H2,1-2,4H3", "smiles": "CC(C)CCCCCCCCCCCCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3246020, "pref_name": "ETHANE, 1-CHLORO-2-METHOXY-", "inchikey": "XTIGGAHUZJWQMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7ClO/c1-5-3-2-4/h2-3H2,1H3", "smiles": "COCCCl"}, {"compound_id": 3208225, "pref_name": "1,3,5,7-CYCLOOCTATETRAENE", "inchikey": "KDUIUFJBNGTBMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-", "smiles": "C1=CC=CC=CC=C1"}, {"compound_id": 3452249, "pref_name": "6,8-DIFLUOROQUINOLIN-4(1H)-ONE", "inchikey": "IFNWXFDCHWBABW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5F2NO/c10-5-3-6-8(13)1-2-12-9(6)7(11)4-5/h1-4H,(H,12,13)", "smiles": "Fc1cc(F)c2NC=CC(=O)c2c1"}, {"compound_id": 3205217, "pref_name": "2-(2-CHLOROETHYL)-1,3-DIOXANE", "inchikey": "IOEDYYKJRCADRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO2/c7-3-2-6-8-4-1-5-9-6/h6H,1-5H2", "smiles": "ClCCC1OCCCO1"}, {"compound_id": 3251218, "pref_name": "2,5-DIMETHOXYBENZOIC ACID", "inchikey": "NYJBTJMNTNCTCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)", "smiles": "COc1cc(C(=O)O)c(OC)cc1"}, {"compound_id": 3261682, "pref_name": "3-(BENZOYLOXY)-4-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]NAPHTHALENE-1-SULPHONYL CHLORIDE", "inchikey": "COOWXSUBTWEXRC-UHFFFAOYSA-N", "inchi": "InChI=1/C27H19ClN4O5S/c1-17-24(26(33)32(31-17)19-12-6-3-7-13-19)29-30-25-21-15-9-8-14-20(21)23(38(28,35)36)16-22(25)37-27(34)18-10-4-2-5-11-18/h2-16,24H,1H3", "smiles": "O=C(OC=1C=C(C=2C=CC=CC2C1N=NC3C(=O)N(N=C3C)C=4C=CC=CC4)S(=O)(=O)Cl)C=5C=CC=CC5"}, {"compound_id": 3202190, "pref_name": "BENZOTHIAZOLE, 2,2'-(AZODI-4,1-PHENYLENE)BIS[6-METHYL-", "inchikey": "OIWUWXCWLGMXKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20N4S2/c1-17-3-13-23-25(15-17)33-27(29-23)19-5-9-21(10-6-19)31-32-22-11-7-20(8-12-22)28-30-24-14-4-18(2)16-26(24)34-28/h3-16H,1-2H3/b32-31-", "smiles": "Cc1cc2c(cc1)nc(s2)c1ccc(cc1)N=Nc1ccc(cc1)c1nc2c(s1)cc(C)cc2"}, {"compound_id": 3218617, "pref_name": "PERFLUORO-2-METHYL-3-ETHYLPENTANE", "inchikey": "BJHXOADCFUOTIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F18/c9-1(3(11,12)7(21,22)23,4(13,14)8(24,25)26)2(10,5(15,16)17)6(18,19)20", "smiles": "FC(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3201755, "pref_name": "PROCHLORPERAZINE DIMALEATE", "inchikey": "DSKIOWHQLUWFLG-SPIKMXEPSA-N", "inchi": "InChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-", "smiles": "OC(=O)C=C/C(O)=O.OC(=O)C=C/C(O)=O.CN1CCN(CCCN2C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1"}, {"compound_id": 3235881, "pref_name": "12-AMINODODECANOIC ACID", "inchikey": "PBLZLIFKVPJDCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)", "smiles": "NCCCCCCCCCCCC(O)=O"}, {"compound_id": 3442103, "pref_name": "(E)-METHYL 2-(2-(((Z)-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)(ETHOXY)METHYLENEAMINOOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "FLQBITFFRIAPNN-FSPWYBRUSA-N", "inchi": "InChI=1S/C23H21F6NO5/c1-4-34-20(15-9-16(22(24,25)26)11-17(10-15)23(27,28)29)30-35-12-14-7-5-6-8-18(14)19(13-32-2)21(31)33-3/h5-11,13H,4,12H2,1-3H3/b19-13+,30-20-", "smiles": "CCO\\C(=N/OCc1ccccc1\\C(=C/OC)\\C(=O)OC)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3231764, "pref_name": "1,1',6,6',7,7'-HEXAHYDROXY-5,5'-DIISOPROPYL-3,3'-DIMETHYL(2,2'-BINAPHTHALENE)-8,8'-DICARBALDEHYDE MONOACETATE", "inchikey": "SYYIUDGACHQXAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H32O9/c1-12(2)21-17-8-14(5)23(28(37)25(17)19(10-33)27(36)30(21)39)24-15(6)9-18-22(13(3)4)31(40)32(41-16(7)35)20(11-34)26(18)29(24)38/h8-13,36-40H,1-7H3", "smiles": "CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c1c(C)cc2c(C(C)C)c(O)c(OC(=O)C)c(C=O)c2c1O"}, {"compound_id": 3437723, "pref_name": "2-CHLORO-3-[3-(2,5-DIMETHYLTHIOPHEN-3-YL)-4,5-DIHYDRO-1HPYRAZOL-5-YL]-7-METHYLQUINOLINE", "inchikey": "JXJFRSBQKIYLLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3S/c1-10-4-5-13-8-15(19(20)21-16(13)6-10)18-9-17(22-23-18)14-7-11(2)24-12(14)3/h4-8,18,23H,9H2,1-3H3", "smiles": "Cc1ccc2cc(C3CC(=NN3)c4cc(C)sc4C)c(Cl)nc2c1"}, {"compound_id": 3221649, "pref_name": "ETHANOL, 2-[BUTYL[4-[(3-PHENYL-1,2,4-THIADIAZOL-5-YL)AZO]PHENYL]AMINO]-", "inchikey": "FOVVNVHNNGUMFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5OS/c1-2-3-13-25(14-15-26)18-11-9-17(10-12-18)22-23-20-21-19(24-27-20)16-7-5-4-6-8-16/h4-12,26H,2-3,13-15H2,1H3/b23-22+", "smiles": "CCCCN(CCO)c1ccc(cc1)N=Nc1nc(ns1)c1ccccc1"}, {"compound_id": 3439592, "pref_name": "2-(4-CHLOROPHENYL)-7-PHENYL-5-(TRIFLUOROMETHYL)-1,8-NAPHTHYRIDIN-4-AMINE", "inchikey": "DPISAUNILCIAKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13ClF3N3/c22-14-8-6-13(7-9-14)18-11-16(26)19-15(21(23,24)25)10-17(27-20(19)28-18)12-4-2-1-3-5-12/h1-11H,(H2,26,27,28)", "smiles": "Nc1cc(nc2nc(cc(c12)C(F)(F)F)c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3443858, "pref_name": "5-(4-HYDROXYPHENYL)-3-[(2-PYRIDYLAMINO)METHYL]-2,3-DIHYDRO-1,3,4-OXADIAZOLE-2-THIONE", "inchikey": "AKIICFUSFRAWLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O2S/c19-11-6-4-10(5-7-11)13-17-18(14(21)20-13)9-16-12-3-1-2-8-15-12/h1-8,19H,9H2,(H,15,16)", "smiles": "Oc1ccc(cc1)C2=NN(CNc3ccccn3)C(=S)O2"}, {"compound_id": 2125350, "pref_name": "TAFENOQUINE SUCCINATE", "inchikey": "CQBKFGJRAOXYIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28F3N3O3.C4H6O4/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27;5-3(6)1-2-4(7)8/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1.O=C(O)CCC(=O)O"}, {"compound_id": 3261281, "pref_name": "5-CHLOROINDOLE-2-CARBOXYLATE", "inchikey": "FUQOTYRCMBZFOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)", "smiles": "C1=CC2=C(C=C1Cl)C=C(N2)C(=O)O"}, {"compound_id": 3247790, "pref_name": "NICKEL BIS(DIBUTYLDITHIOCARBAMATE)", "inchikey": "HPOWMHUJHHIQGP-UHFFFAOYSA-L", "inchi": "InChI=1/2C9H19NS2.Ni/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2", "smiles": "[Ni+2].CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-]"}, {"compound_id": 3452813, "pref_name": "(Z)-N-(4-(1,2-DIPHENYLHEX-1-ENYL)PHENYL)METHANESULFONAMIDE", "inchikey": "QKOFJVGNHOACBX-IZHYLOQSSA-N", "inchi": "InChI=1S/C25H27NO2S/c1-3-4-15-24(20-11-7-5-8-12-20)25(21-13-9-6-10-14-21)22-16-18-23(19-17-22)26-29(2,27)28/h5-14,16-19,26H,3-4,15H2,1-2H3/b25-24-", "smiles": "CCCC\\C(=C(/c1ccccc1)\\c2ccc(NS(=O)(=O)C)cc2)\\c3ccccc3"}, {"compound_id": 3215969, "pref_name": "PHORONE", "inchikey": "MTZWHHIREPJPTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3", "smiles": "CC(=CC(=O)C=C(C)C)C"}, {"compound_id": 3261627, "pref_name": "ETHYLIDENECYCLOPENTANE", "inchikey": "VONKRKBGTZDZNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12/c1-2-7-5-3-4-6-7/h2H,3-6H2,1H3", "smiles": "CC=C1CCCC1"}, {"compound_id": 3242105, "pref_name": "QUILOSTIGMINE", "inchikey": "IIFRKALDATVOJE-GGAORHGYSA-N", "inchi": "InChI=1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/t21-,23+/m1/s1", "smiles": "CN1CC[C@]2(C)[C@H]1N(C)c3ccc(OC(=O)N4CCc5ccccc5C4)cc23"}, {"compound_id": 3438823, "pref_name": "9-(PIPERIDINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "CADSCJFLKDKUMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O2S/c21-17-15-11-23-9-6-13(15)14-10-12(4-5-16(14)19-17)18(22)20-7-2-1-3-8-20/h4-5,10H,1-3,6-9,11H2,(H,19,21)", "smiles": "O=C(N1CCCCC1)c2ccc3NC(=O)C4=C(CCSC4)c3c2"}, {"compound_id": 3445985, "pref_name": "N'-(3-HYDROXY-4-METHOXYBENZYLIDENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "RBRZDJXDOPXZMV-CIAFOILYSA-N", "inchi": "InChI=1S/C20H18N2O4/c1-25-19-10-9-14(11-17(19)23)12-21-22-20(24)13-26-18-8-4-6-15-5-2-3-7-16(15)18/h2-12,23H,13H2,1H3,(H,22,24)/b21-12+", "smiles": "COc1ccc(\\C=N\\NC(=O)COc2cccc3ccccc23)cc1O"}, {"compound_id": 3210192, "pref_name": "1,2-DIBROMOHEXAFLUOROPROPANE", "inchikey": "KTULQNFKNLFOHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Br2F6/c4-1(6,2(5,7)8)3(9,10)11", "smiles": "FC(F)(F)C(F)(Br)C(F)(F)Br"}, {"compound_id": 3455817, "pref_name": "(S)-2-(3,7-DIMETHYL-OCT-6-ENYLOXY)-4-ISOBUTYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "LYGOJAIMAQBLLD-NGEICVOHSA-N", "inchi": "InChI=1S/C16H32NO2PS/c1-13(2)7-6-8-15(5)9-10-18-20(21)17-16(12-19-20)11-14(3)4/h7,14-16H,6,8-12H2,1-5H3,(H,17,21)/t15?,16-,20?/m0/s1", "smiles": "CC(C)C[C@H]1COP(=S)(N1)OCCC(C)CCC=C(C)C"}, {"compound_id": 3238166, "pref_name": "3-HYDROXY-1-METHYL-2,3-DIHYDRO-1H-INDOLE-5,6-DIONE", "inchikey": "RPHLQSHHTJORHI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3", "smiles": "O=C1C=C2C(=CC1=O)C(O)CN2C"}, {"compound_id": 3218336, "pref_name": "N''-[CYANO(2,3-DICHLOROPHENYL)METHYLIDENE]CARBONOHYDRAZONIC DIAMIDE", "inchikey": "BXDSJOGMJUKSAE-VIZOYTHASA-N", "inchi": "InChI=1S/C9H7Cl2N5/c10-6-3-1-2-5(8(6)11)7(4-12)15-16-9(13)14/h1-3H,(H4,13,14,16)/b15-7+", "smiles": "NC(=N)NN=C(/C#N)c1cccc(Cl)c1Cl"}, {"compound_id": 3231529, "pref_name": "LEUKOTRIENE C4", "inchikey": "GWNVDXQDILPJIG-NXOLIXFESA-N", "inchi": "InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1", "smiles": "CCCCC/C=CC/C=CC=CC=C[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O"}, {"compound_id": 2127363, "pref_name": "MILADEMETAN", "inchikey": "RYAYYVTWKAOAJF-QISPRATLSA-N", "inchi": "InChI=1S/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)/t16-,20+,21+,23-,30-/m1/s1", "smiles": "CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21"}, {"compound_id": 3427875, "pref_name": "3-PHENYL-1-(1H-PYRROL-2-YL)-PROPENONE ", "inchikey": "GLNFFMZPELBRRR-CMDGGOBGSA-N", "inchi": "InChI=1S/C13H11NO/c15-13(12-7-4-10-14-12)9-8-11-5-2-1-3-6-11/h1-10,14H/b9-8+", "smiles": "O=C(\\C=C\\c1ccccc1)c2ccc[nH]2"}, {"compound_id": 2125716, "pref_name": "AJMALINE", "inchikey": "CJDRUOGAGYHKKD-FUIWMBJSSA-N", "inchi": "InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10?,11?,14?,15?,16?,17?,18-,19?,20?/m1/s1", "smiles": "CCC1C2CC3C4N(C)c5ccccc5C45CC(C2[C@H]5O)N3C1O"}, {"compound_id": 3240590, "pref_name": "TRANS-4-AMINOCYCLOHEXAN-1-OL", "inchikey": "IMLXLGZJLAOKJN-IZLXSQMJSA-N", "smiles": "C1[C@@H](CC[C@H](C1)O)N"}, {"compound_id": 3222074, "pref_name": "AMINES, COCO, 11EO", "inchikey": "WISDTQWHGJZBPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H71NO11/c1-2-3-4-5-6-7-8-9-10-11-13-36-15-17-38-19-21-40-23-25-42-27-29-44-31-33-46-34-32-45-30-28-43-26-24-41-22-20-39-18-16-37-14-12-35/h2-35H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3457176, "pref_name": "N-(2-METHOXY-5-NITROPHENYL)-3-NITROBENZENESULFONAMIDE", "inchikey": "PXIIDHBNJKCZFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O7S/c1-23-13-6-5-10(16(19)20)8-12(13)14-24(21,22)11-4-2-3-9(7-11)15(17)18/h2-8,14H,1H3", "smiles": "COc1ccc(cc1NS(=O)(=O)c2cccc(c2)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3259338, "pref_name": "(1ALPHA,2BETA,5ALPHA)-6,6-DIMETHYLBICYCLO(3.1.1)HEPTANE-2-CARBALDEHYDE", "inchikey": "OOCLVMCVOWKECB-VGMNWLOBSA-N", "inchi": "InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h6-9H,3-5H2,1-2H3/t7-,8+,9+/m1/s1", "smiles": "CC1(C)[C@@H]2C[C@H]1[C@H](CC2)C=O"}, {"compound_id": 3215208, "pref_name": "1,3,7,12-TETRAHYDROXYCHOLANOIC ACID", "inchikey": "UYVVLXVBEQAATF-KBXJPTNGSA-N", "inchi": "InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13?,14?,15-,16+,17+,18?,19?,20?,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3C(O)CC4CC(O)CC(O)[C@]4(C)[C@H]3CC(O)[C@]12C"}, {"compound_id": 3218505, "pref_name": "EPSIPRANTEL", "inchikey": "LGUDKOQUWIHXOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2", "smiles": "O=C1CN(CC2N1CCCc3ccccc23)C(=O)C4CCCCC4"}, {"compound_id": 3221279, "pref_name": "3-CYANO-7-METHOXYCOUMARIN", "inchikey": "GGAFPIBJPYCFGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7NO3/c1-14-9-3-2-7-4-8(6-12)11(13)15-10(7)5-9/h2-5H,1H3", "smiles": "COc1ccc2cc(C#N)c(=O)oc2c1"}, {"compound_id": 3255678, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-DICHLORO-4,8-DIHYDROXY-", "inchikey": "MVTQMYUSTKVGRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6Cl2O4/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20/h1-4,17-18H", "smiles": "Oc1ccc(Cl)c2c1C(=O)c1c(c(O)ccc1Cl)C2=O"}, {"compound_id": 3224051, "pref_name": "2-HYDROXY-6-METHOXYBENZOIC ACID", "inchikey": "AAUQLHHARJUJEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)", "smiles": "COC1=CC=CC(=C1C(=O)O)O"}, {"compound_id": 3231951, "pref_name": "5,9-DIMETHYL-2-DECENAL", "inchikey": "ROXNDLMMXXKEMM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h4-5,10-12H,6-9H2,1-3H3", "smiles": "O=CC=CCC(C)CCCC(C)C"}, {"compound_id": 3220579, "pref_name": "TETRABROMOPYRANTHRENE-8,16-DIONE", "inchikey": "PMXMXVJJWMRKLM-UHFFFAOYSA-N", "inchi": "InChI=1/C30H10Br4O2/c31-25-23-18-10-12-5-7-15-21-17(13-3-1-2-4-14(13)29(15)35)9-11-6-8-16(22(18)20(11)19(12)21)30(36)24(23)26(32)28(34)27(25)33/h1-10H", "smiles": "O=C1C=2C=CC=CC2C=3C=C4C=CC=5C(=O)C=6C(Br)=C(Br)C(Br)=C(Br)C6C7=CC8=CC=C1C3C8=C4C57"}, {"compound_id": 3194263, "pref_name": "ISOPROPYL 4-(2,4-DICHLOROPHENOXY)BUTYRATE", "inchikey": "DDIQJQKDYCRPLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl2O3/c1-9(2)18-13(16)4-3-7-17-12-6-5-10(14)8-11(12)15/h5-6,8-9H,3-4,7H2,1-2H3", "smiles": "CC(C)OC(=O)CCCOc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3248150, "pref_name": "OXIRANYLMETHYL A-OXIRANYL-P-ANISATE", "inchikey": "WTLNIWWRURSHGY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14O5/c14-13(18-8-12-7-17-12)9-1-3-10(4-2-9)15-5-11-6-16-11/h1-4,11-12H,5-8H2", "smiles": "O=C(OCC1OC1)C2=CC=C(OCC3OC3)C=C2"}, {"compound_id": 3229639, "pref_name": "2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL 1,3-DIHYDRO-1,3-DIOXOISOBENZOFURAN-5-CARBOXYLATE", "inchikey": "RMCCONIRBZIDTH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12O7/c1-8(2)12(16)20-5-6-21-13(17)9-3-4-10-11(7-9)15(19)22-14(10)18/h3-4,7H,1,5-6H2,2H3", "smiles": "O=C1OC(=O)C2=CC(=CC=C12)C(=O)OCCOC(=O)C(=C)C"}, {"compound_id": 3443832, "pref_name": "(E)-1-(2,4-DIFLUOROPHENYL)-2-(4-FLUOROPHENYL)ETHENE", "inchikey": "VDNMIZGPUGMSHX-DAFODLJHSA-N", "inchi": "InChI=1S/C14H9F3/c15-12-6-2-10(3-7-12)1-4-11-5-8-13(16)9-14(11)17/h1-9H/b4-1+", "smiles": "Fc1ccc(\\C=C\\c2ccc(F)cc2F)cc1"}, {"compound_id": 3224334, "pref_name": "ETHYLENEDIAMINE, N1-BOC PROTECTED", "inchikey": "AOCSUUGBCMTKJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O2/c1-7(2,3)11-6(10)9-5-4-8/h4-5,8H2,1-3H3,(H,9,10)", "smiles": "CC(C)(C)OC(=O)NCCN"}, {"compound_id": 3440115, "pref_name": "2,3-BIS(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-HYDROQUINAZOLIN-4-ONE", "inchikey": "ZBOAXXUSHXZXQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H23Cl3N4O2/c37-27-12-4-1-9-23(27)33-40-30-15-7-3-11-25(30)35(44)42(33)20-19-22-17-18-31-26(21-22)36(45)43(32-16-8-6-14-29(32)39)34(41-31)24-10-2-5-13-28(24)38/h1-18,21H,19-20H2", "smiles": "Clc1ccccc1N2C(=O)c3cc(CCN4C(=O)c5ccccc5N=C4c6ccccc6Cl)ccc3N=C2c7ccccc7Cl"}, {"compound_id": 3208335, "pref_name": "IOLIXANIC ACID", "inchikey": "HCPRJARHRUCLBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18I3NO5/c1-4-19(9(3)20)13-10(16)7-11(17)14(12(13)18)24-6-5-23-8(2)15(21)22/h7-8H,4-6H2,1-3H3,(H,21,22)", "smiles": "CCN(C(C)=O)c1c(I)cc(I)c(OCCOC(C)C(O)=O)c1I"}, {"compound_id": 3254088, "pref_name": "1-ISOBUTOXY-1-ISOPENTYLOXY-3-METHYLBUTANE", "inchikey": "HSBMJOHFCSICMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O2/c1-11(2)7-8-15-14(9-12(3)4)16-10-13(5)6/h11-14H,7-10H2,1-6H3", "smiles": "CC(C)CCOC(CC(C)C)OCC(C)C"}, {"compound_id": 3433025, "pref_name": "(1S,8R)-5-BENZYL-7-NITRO-11-OXA-2,5-DIAZA-TRICYCLO[6.2.1.0(2,6)]UNDEC-6-ENE", "inchikey": "PNGGZPVAUFDZRO-OLZOCXBDSA-N", "inchi": "InChI=1S/C15H17N3O3/c19-18(20)14-12-6-7-13(21-12)17-9-8-16(15(14)17)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+/m1/s1", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccccc3)CCN2[C@@H]4CC[C@H]1O4"}, {"compound_id": 3199025, "pref_name": "ACETIC ACID, MERCAPTO-, ISODECYL ESTER", "inchikey": "CBXRMWPHQZKUQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2S/c1-11(2)8-6-4-3-5-7-9-14-12(13)10-15/h11,15H,3-10H2,1-2H3", "smiles": "CC(C)CCCCCCCOC(=O)CS"}, {"compound_id": 3459365, "pref_name": "4-{6'-(6''-BROMOCOUMARIN-3''-YL)-IMIDAZO-[2,1-B][1,3,4]THIADIAZOL-2'-YL}-3-PHENYLSYDNONE", "inchikey": "ADYAHRGPUSWCTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H10BrN5O4S/c22-12-6-7-16-11(8-12)9-14(19(28)30-16)15-10-26-21(23-15)32-18(24-26)17-20(29)31-25-27(17)13-4-2-1-3-5-13/h1-10H", "smiles": "[O-]c1[o+]nn(c2ccccc2)c1c3nn4cc(nc4s3)C5=Cc6cc(Br)ccc6OC5=O"}, {"compound_id": 3450238, "pref_name": "2-(3-CHLORO-2,4,5-TRIFLUOROPHENYL)BENZO[D]THIAZOLE", "inchikey": "GKFLNODDNKUWND-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5ClF3NS/c14-10-11(16)6(5-7(15)12(10)17)13-18-8-3-1-2-4-9(8)19-13/h1-5H", "smiles": "Fc1cc(c(F)c(Cl)c1F)c2nc3ccccc3s2"}, {"compound_id": 3439660, "pref_name": "N'-(1-PHENYLETHYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "CCTJDTCPKWZARB-FOWTUZBSSA-N", "inchi": "InChI=1S/C15H18N4O2/c1-11-8-9-15(21)19(18-11)10-14(20)17-16-12(2)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,17,20)/b16-12+", "smiles": "C\\C(=N/NC(=O)CN1N=C(C)CCC1=O)\\c2ccccc2"}, {"compound_id": 3201770, "pref_name": "OXOPHENARSINE", "inchikey": "KVGGQNNGLOIZSK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6AsNO2/c8-5-3-4(7-10)1-2-6(5)9/h1-3,9H,8H2", "smiles": "Nc1cc(ccc1O)[As]=O"}, {"compound_id": 3250078, "pref_name": "STA-9C", "inchikey": "SXYXPSWQMIAWQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30O5S/c1-2-15-10-11-16(8-6-4-3-5-7-9-20(21)22)18-13-12-17(14-19(15)18)26(23,24)25/h12-16H,2-11H2,1H3,(H,21,22)(H,23,24,25)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCCC(=O)O)CC"}, {"compound_id": 2318571, "pref_name": "DEXAMETHASONE PHOSPHORIC ACID", "inchikey": "VQODGRNSFPNSQE-CXSFZGCWSA-N", "inchi": "InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O"}, {"compound_id": 2321762, "pref_name": "PERFLEXANE", "inchikey": "ZJIJAJXFLBMLCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3441727, "pref_name": "2-(2,4-DICHLORO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)PHENYL)ISOINDOLINE-1,3-DIONE", "inchikey": "HYFITNOVLBHXSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10Cl2F2N4O3/c1-8-23-26(18(29)24(8)17(21)22)14-7-13(11(19)6-12(14)20)25-15(27)9-4-2-3-5-10(9)16(25)28/h2-7,17H,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(N3C(=O)c4ccccc4C3=O)c(Cl)cc2Cl"}, {"compound_id": 3246521, "pref_name": "5-BROMO-DL-TRYPTOPHAN", "inchikey": "KZDNJQUJBMDHJW-VIFPVBQESA-N", "inchi": "InChI=1/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)", "smiles": "OC(=O)[C@@H](N)Cc2cnc1ccc(Br)cc12"}, {"compound_id": 3228279, "pref_name": "3-[2-(4-HYDROXYPHENYL)-3H-BENZIMIDAZOL-5-YL]-4-METHYL-4,5-DIHYDRO-1H-PYRIDAZIN-6-ONE", "inchikey": "QOAXSEARPHDXFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O2/c1-10-8-16(24)21-22-17(10)12-4-7-14-15(9-12)20-18(19-14)11-2-5-13(23)6-3-11/h2-7,9-10,23H,8H2,1H3,(H,19,20)(H,21,24)", "smiles": "CC1CC(=NN=C1c1ccc2c(c1)nc(c1ccc(cc1)O)[nH]2)O"}, {"compound_id": 3219195, "pref_name": "2-[4-[1-[4-(2-HYDROXYETHOXY)PHENYL]-1-METHYLETHYL]PHENOXY]ETHYL ACRYLATE", "inchikey": "JMVPGRARYOWXAT-UHFFFAOYSA-N", "inchi": "InChI=1/C22H26O5/c1-4-21(24)27-16-15-26-20-11-7-18(8-12-20)22(2,3)17-5-9-19(10-6-17)25-14-13-23/h4-12,23H,1,13-16H2,2-3H3", "smiles": "O=C(OCCOC1=CC=C(C=C1)C(C2=CC=C(OCCO)C=C2)(C)C)C=C"}, {"compound_id": 3260022, "pref_name": "1-CHLORO-N-SODIO-N-[2,3,4,5-TETRACHLORO-6-(2,4-DICHLOROPHENOXY)PHENYL]METHANESULFONAMIDE", "inchikey": "VVPZFZNIAYRMIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl7NO3S/c14-4-25(22,23)21-12-10(19)8(17)9(18)11(20)13(12)24-7-2-1-5(15)3-6(7)16/h1-3,21H,4H2", "smiles": "ClCS(=O)(=O)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3430240, "pref_name": "2-(2-(3-BROMOPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHOXYPHENYL)ACETAMIDE", "inchikey": "XHLMDXZAJACTAY-ATJXCDBQSA-N", "inchi": "InChI=1S/C20H20BrN3O2S/c1-3-26-18-9-7-15(8-10-18)22-19(25)12-17-13-27-20(24(17)2)23-16-6-4-5-14(21)11-16/h4-11,13H,3,12H2,1-2H3,(H,22,25)/b23-20-", "smiles": "CCOc1ccc(NC(=O)CC2=CS\\C(=N/c3cccc(Br)c3)\\N2C)cc1"}, {"compound_id": 3440661, "pref_name": "PYROXASULFONE", "inchikey": "CASLETQIYIQFTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14F5N3O4S/c1-11(2)4-7(19-24-11)25(21,22)5-6-8(12(15,16)17)18-20(3)9(6)23-10(13)14/h10H,4-5H2,1-3H3", "smiles": "Cn1nc(c(CS(=O)(=O)C2=NOC(C)(C)C2)c1OC(F)F)C(F)(F)F"}, {"compound_id": 3229894, "pref_name": "3,5-DIMETHYL-1-HEXYN-3-OL", "inchikey": "NECRQCBKTGZNMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3", "smiles": "CC(C)CC(C)(O)C#C"}, {"compound_id": 2126836, "pref_name": "GENISTEIN", "inchikey": "TZBJGXHYKVUXJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H", "smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12"}, {"compound_id": 3225277, "pref_name": "DISODIUM 4,4'-DIAZIDOSTILBENE-2,2'-DISULPHONATE", "inchikey": "HYYYTIDWAIQGHI-SEPHDYHBSA-L", "inchi": "InChI=1/C14H10N6O6S2.2Na/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[N-]=[N+]=NC1=CC=C(C=CC2=CC=C(N=[N+]=[N-])C=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3214952, "pref_name": "3-CHLORO-2-NITROBENZOIC ACID", "inchikey": "VCHSXYHBMFKRBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)", "smiles": "[O-]C(=O)c1c(c(Cl)ccc1)[N+](=O)[O-]"}, {"compound_id": 3451182, "pref_name": "1-(3-[3-{4-(4-CHLOROBENZOYL)PIPERAZIN-1-YL}PROPOXY]PHENYL)ETHANONE", "inchikey": "OWTRXRCUBBXZIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClN2O3/c1-17(26)19-4-2-5-21(16-19)28-15-3-10-24-11-13-25(14-12-24)22(27)18-6-8-20(23)9-7-18/h2,4-9,16H,3,10-15H2,1H3", "smiles": "CC(=O)c1cccc(OCCCN2CCN(CC2)C(=O)c3ccc(Cl)cc3)c1"}, {"compound_id": 2320648, "pref_name": "CEP-7055", "inchikey": "UHEBDUAFKQHUBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H35N3O4/c1-19(2)39-18-20-10-11-26-23(14-20)29-25-16-33-32(37)30(25)28-22-9-6-5-8-21(22)15-24(28)31(29)35(26)12-7-13-38-27(36)17-34(3)4/h5-6,8-11,14,19H,7,12-13,15-18H2,1-4H3,(H,33,37)", "smiles": "CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCOC(=O)CN(C)C)Cc1ccccc1-4)C(=O)NC3"}, {"compound_id": 3238941, "pref_name": "HEXADECAN-5-OL", "inchikey": "HNDLTSNUZCYNRL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34O/c1-3-5-7-8-9-10-11-12-13-15-16(17)14-6-4-2/h16-17H,3-15H2,1-2H3", "smiles": "OC(CCCC)CCCCCCCCCCC"}, {"compound_id": 3247092, "pref_name": "PHENOL, 4-METHYL-2-(1-PIPERIDINYLMETHYL)-", "inchikey": "SMZFAZCVXCKGAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO/c1-11-5-6-13(15)12(9-11)10-14-7-3-2-4-8-14/h5-6,9,15H,2-4,7-8,10H2,1H3", "smiles": "Cc1cc(CN2CCCCC2)c(O)cc1"}, {"compound_id": 3445998, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID(2-NITRO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "OQFDKPDSYRKRPG-UDWIEESQSA-N", "inchi": "InChI=1S/C19H15N3O4/c23-19(21-20-12-15-7-2-4-10-17(15)22(24)25)13-26-18-11-5-8-14-6-1-3-9-16(14)18/h1-12H,13H2,(H,21,23)/b20-12+", "smiles": "[O-][N+](=O)c1ccccc1\\C=N\\NC(=O)COc2cccc3ccccc23"}, {"compound_id": 3427374, "pref_name": "(Z)-2-BENZYLIDENE-4,6-DIMETHOXYBENZOFURAN-3(2H)-ONE ", "inchikey": "URJIGAYOIPBIDO-NVNXTCNLSA-N", "inchi": "InChI=1S/C17H14O4/c1-19-12-9-13(20-2)16-14(10-12)21-15(17(16)18)8-11-6-4-3-5-7-11/h3-10H,1-2H3/b15-8-", "smiles": "COc1cc(OC)c2C(=O)\\C(=C\\c3ccccc3)\\Oc2c1"}, {"compound_id": 3259592, "pref_name": "7-HYDROXYMETHYL-12-METHYLBENZ[A]ANTHRACENE", "inchikey": "JCBBZYDVQJQMMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11,21H,12H2,1H3", "smiles": "Cc1c2ccccc2c(CO)c2ccc3ccccc3c12"}, {"compound_id": 3453149, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-6-METHYL(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-BROMOPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "MUJSCAUFPDHWCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30BrClN4O3/c1-5-39-29(38)26-24(20-13-17-12-16(2)6-11-21(17)34-27(20)32)25-22(14-30(3,4)15-23(25)37)36(28(26)33)35-19-9-7-18(31)8-10-19/h6-13,24,35H,5,14-15,33H2,1-4H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(Br)cc2)C3=C(C1c4cc5cc(C)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3451237, "pref_name": "(E)-2-OXO-4-PHENYL-6-STYRYL-1,2,3,4-TETRAHYDRO-PYRIMIDINE-5-CABOXYLIC ACID", "inchikey": "JUXGIJJGYKTZAQ-VAWYXSNFSA-N", "inchi": "InChI=1S/C19H16N2O3/c22-18(23)16-15(12-11-13-7-3-1-4-8-13)20-19(24)21-17(16)14-9-5-2-6-10-14/h1-12,17H,(H,22,23)(H2,20,21,24)/b12-11+", "smiles": "OC(=O)C1=C(NC(=O)NC1c2ccccc2)\\C=C\\c3ccccc3"}, {"compound_id": 2125856, "pref_name": "ASTAXANTHIN", "inchikey": "MQZIGYBFDRPAKN-UWFIBFSHSA-N", "inchi": "InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O"}, {"compound_id": 3438933, "pref_name": "1-BENZYL-3-BUTYLQUINAZOLINE-2,4(1H,3H)-DIONE", "inchikey": "XDSWXNVHCUASLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O2/c1-2-3-13-20-18(22)16-11-7-8-12-17(16)21(19(20)23)14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3", "smiles": "CCCCN1C(=O)N(Cc2ccccc2)c3ccccc3C1=O"}, {"compound_id": 3434568, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-O-TOLYLETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "WRWHTLUAMXIEFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25FN4O2S/c1-13(2)25-22(29)21(18-9-7-6-8-14(18)3)28(17-11-10-15(4)19(24)12-17)23(30)20-16(5)31-27-26-20/h6-13,21H,1-5H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccccc3C"}, {"compound_id": 3239246, "pref_name": "4,6-DICHLORO-N-(1,1,3,3-TETRAMETHYLBUTYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "HPFWYRKGZUGGPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18Cl2N4/c1-10(2,3)6-11(4,5)17-9-15-7(12)14-8(13)16-9/h6H2,1-5H3,(H,14,15,16,17)", "smiles": "CC(C)(C)CC(C)(C)Nc1nc(Cl)nc(Cl)n1"}, {"compound_id": 3435861, "pref_name": "3-(2-AMINOPHENYL)-N-[(4-CHLOROPHENYL)METHYLENE]-5-(BENZYLTHIO)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "GXNXIGNQTHFOQZ-AFUMVMLFSA-N", "inchi": "InChI=1S/C22H18ClN5S/c23-18-12-10-16(11-13-18)14-25-28-21(19-8-4-5-9-20(19)24)26-27-22(28)29-15-17-6-2-1-3-7-17/h1-14H,15,24H2/b25-14+", "smiles": "Nc1ccccc1c2nnc(SCc3ccccc3)n2\\N=C\\c4ccc(Cl)cc4"}, {"compound_id": 3223312, "pref_name": "1,2-DIPHENYLETHANEDIONE", "inchikey": "WURBFLDFSFBTLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H", "smiles": "O=C(C(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3237651, "pref_name": "BAFILOMYCIN A1", "inchikey": "XDHNQDDQEHDUTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3", "smiles": "CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C"}, {"compound_id": 3229579, "pref_name": "4-ETHYL-N-(ETHYLSULFAMOYL)-7-METHYL-6,6A,8,9,10,10A-HEXAHYDROINDOLO[4,3-FG]QUINOLIN-9-AMINE", "inchikey": "HIDIWYKAQSOLPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28N4O2S/c1-4-20-26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-23(17)5-2)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3", "smiles": "CCNS(=O)(=O)NC1CC2c3cccc4c3c(CC2N(C)C1)cn4CC"}, {"compound_id": 3220289, "pref_name": "ETHYL 8-(ACETOXY)OCTANOATE", "inchikey": "HDULGKMDLBJWKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-3-15-12(14)9-7-5-4-6-8-10-16-11(2)13/h3-10H2,1-2H3", "smiles": "CCOC(=O)CCCCCCCOC(=O)C"}, {"compound_id": 3222333, "pref_name": "BORON TRIFLUORIDE", "inchikey": "WTEOIRVLGSZEPR-UHFFFAOYSA-N", "inchi": "InChI=1S/BF3/c2-1(3)4", "smiles": "FB(F)F"}, {"compound_id": 3219606, "pref_name": "VENLAFAXINE MET 11 -357", "inchikey": "ZHMUEICEBFGSFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO5S/c1-18(2)13-16(14-7-9-15(22-3)10-8-14)17(23-24(19,20)21)11-5-4-6-12-17/h7-10,16H,4-6,11-13H2,1-3H3,(H,19,20,21)", "smiles": "O(S(=O)(O)=O)C1(CCCCC1)C(CN(C)C)c2ccc(OC)cc2"}, {"compound_id": 3201769, "pref_name": "3-METHYLVERATROLE", "inchikey": "WMXFNCKPYCAIQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-7-5-4-6-8(10-2)9(7)11-3/h4-6H,1-3H3", "smiles": "COc1cccc(C)c1OC"}, {"compound_id": 3430065, "pref_name": "4',5-DIBENZYLOXY-7-GEM-DIFLUOROMETHYLENATED GENISTEIN", "inchikey": "LOUJBDIRWGYOPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22F2O5/c31-30(32)37-24-15-26(35-18-21-9-5-2-6-10-21)28-27(16-24)36-19-25(29(28)33)22-11-13-23(14-12-22)34-17-20-7-3-1-4-8-20/h1-16,19,30H,17-18H2", "smiles": "FC(F)Oc1cc(OCc2ccccc2)c3C(=O)C(=COc3c1)c4ccc(OCc5ccccc5)cc4"}, {"compound_id": 3222727, "pref_name": "TRIETHYLENE GLYCOL DIBENZOATE", "inchikey": "AHSGHEXYEABOKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22O6/c21-19(17-7-3-1-4-8-17)25-15-13-23-11-12-24-14-16-26-20(22)18-9-5-2-6-10-18/h1-10H,11-16H2", "smiles": "O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3459090, "pref_name": "METHYL 4-[5-(5'-FLUORO-2'-METHOXYBIPHENYL-3-YL)-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL]BUTANOATE", "inchikey": "XFRURJLGPKRRIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN2O5/c1-26-17-9-8-15(21)12-16(17)13-5-3-6-14(11-13)19-22-23(20(25)28-19)10-4-7-18(24)27-2/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3", "smiles": "COC(=O)CCCN1N=C(OC1=O)c2cccc(c2)c3cc(F)ccc3OC"}, {"compound_id": 3221178, "pref_name": "1-HYDROXYISOQUINOLINE", "inchikey": "VDBNYAPERZTOOF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)", "smiles": "OC1=NC=CC=2C=CC=CC12"}, {"compound_id": 3209302, "pref_name": "NITROXOLINE", "inchikey": "RJIWZDNTCBHXAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H", "smiles": "Oc1ccc([N+]([O-])=O)c2cccnc12"}, {"compound_id": 3205870, "pref_name": "2-CHLORO-1,4-DIETHOXYBENZENE", "inchikey": "ZIMKMIAIVORSSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4H2,1-2H3", "smiles": "CCOc1cc(Cl)c(OCC)cc1"}, {"compound_id": 3444391, "pref_name": "1-(4-ETHOXY-3-METHOXYPHENYL)-4-(4-HYDROXY-3-METHOXYPHENYL)-2,3-DIMETHYLBUT-2-ENE-1,4-DIONE", "inchikey": "BKLYUXCELDKSNE-YPKPFQOOSA-N", "inchi": "InChI=1S/C22H24O6/c1-6-28-18-10-8-16(12-20(18)27-5)22(25)14(3)13(2)21(24)15-7-9-17(23)19(11-15)26-4/h7-12,23H,6H2,1-5H3/b14-13-", "smiles": "CCOc1ccc(cc1OC)C(=O)\\C(=C(\\C)/C(=O)c2ccc(O)c(OC)c2)\\C"}, {"compound_id": 3232668, "pref_name": "1,5-ANTHRACENEDISULFONIC ACID, 9,10-DIHYDRO-9,10-DIOXO-", "inchikey": "OZTBHAGJSKTDGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)8-4-2-6-10(12(8)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)", "smiles": "OS(=O)(=O)c1cccc2c1C(=O)c1cccc(c1C2=O)S(=O)(=O)O"}, {"compound_id": 3460329, "pref_name": "5-(1,3-DIOXOISOINDOLIN-2-YL)-1,3,4-THIADIAZOLE-2-SULFONAMIDE", "inchikey": "RMFFWZYAEGXMCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N4O4S2/c11-20(17,18)10-13-12-9(19-10)14-7(15)5-3-1-2-4-6(5)8(14)16/h1-4H,(H2,11,17,18)", "smiles": "NS(=O)(=O)c1nnc(s1)N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3447567, "pref_name": "2-(2-CHLOROACETAMIDO)-3-(FURAN-2-YL)-N-(5-METHYLTHIAZOL-2-YL)-PROPANAMIDE", "inchikey": "ZAQNFQHOEDVOIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClN3O3S/c1-8-7-15-13(21-8)17-12(19)10(16-11(18)6-14)5-9-3-2-4-20-9/h2-4,7,10H,5-6H2,1H3,(H,16,18)(H,15,17,19)", "smiles": "Cc1cnc(NC(=O)C(Cc2occc2)NC(=O)CCl)s1"}, {"compound_id": 3196092, "pref_name": "3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIYL DIDODECANOATE", "inchikey": "PVXXMELQLHRBFI-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOC(CCCCCCCCCCC)=O)CCCCCCCCCCC"}, {"compound_id": 3427603, "pref_name": "N-{(S)-2-(3-CHLORO-PHENYL)-4-[4-(4-CHLORO-PHENYL)-PIPERIDIN-1-YL]-BUTYL}-N-METHYL-BENZENESULFONAMIDE ", "inchikey": "SDFMZFWORWTSHN-RUZDIDTESA-N", "inchi": "InChI=1S/C28H32Cl2N2O2S/c1-31(35(33,34)28-8-3-2-4-9-28)21-25(24-6-5-7-27(30)20-24)16-19-32-17-14-23(15-18-32)22-10-12-26(29)13-11-22/h2-13,20,23,25H,14-19,21H2,1H3/t25-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC(CC1)c2ccc(Cl)cc2)c3cccc(Cl)c3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3249895, "pref_name": "PERFLUORO-2,5,8-TRIMETHYL-3,6,9-TRIOXADODECANOYL FLUORIDE", "inchikey": "IIYQDKPSLAINNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12F24O4/c13-1(37)2(14,6(19,20)21)38-11(33,34)4(17,8(25,26)27)40-12(35,36)5(18,9(28,29)30)39-10(31,32)3(15,16)7(22,23)24", "smiles": "FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3250019, "pref_name": "OLEYL METHACRYLATE", "inchikey": "BXOBFMUWVVHLFK-QXMHVHEDSA-N", "inchi": "InChI=1/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h11-12H,2,4-10,13-20H2,1,3H3", "smiles": "O=C(OCCCCCCCCC=CCCCCCCCC)C(=C)C"}, {"compound_id": 3210732, "pref_name": "N-DODECYL-P-TOLUENESULPHONAMIDE", "inchikey": "USAFAYBLWJSOFY-UHFFFAOYSA-N", "inchi": "InChI=1/C19H33NO2S/c1-3-4-5-6-7-8-9-10-11-12-17-20-23(21,22)19-15-13-18(2)14-16-19/h13-16,20H,3-12,17H2,1-2H3", "smiles": "O=S(=O)(NCCCCCCCCCCCC)C1=CC=C(C=C1)C"}, {"compound_id": 3434622, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(3-(P-TOLYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "XYOIHYGETSDPRD-FDYHWXHSSA-N", "inchi": "InChI=1S/C14H17N3O6Se/c1-8-2-4-9(5-3-8)24(21,22)14-15-7-17(16-14)13-12(20)11(19)10(6-18)23-13/h2-5,7,10-13,18-20H,6H2,1H3/t10-,11-,12-,13-/m1/s1", "smiles": "Cc1ccc(cc1)[Se](=O)(=O)c2ncn(n2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O"}, {"compound_id": 3206868, "pref_name": "P-PROPYLTOLUENE", "inchikey": "JXFVMNFKABWTHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-3-4-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3", "smiles": "CCCc1ccc(C)cc1"}, {"compound_id": 3446680, "pref_name": "4-METHYL-2-[2-(3-METHYLBUTAN-2-YLIDENE)HYDRAZINO]BENZO[D]THIAZOLE", "inchikey": "USSSDGIHKDXNMQ-XNTDXEJSSA-N", "inchi": "InChI=1S/C13H17N3S/c1-8(2)10(4)15-16-13-14-12-9(3)6-5-7-11(12)17-13/h5-8H,1-4H3,(H,14,16)/b15-10+", "smiles": "CC(C)\\C(=N\\Nc1nc2c(C)cccc2s1)\\C"}, {"compound_id": 3237279, "pref_name": "2,4,5-TRICHLOROPHENYL 5-OXO-L-PROLINATE", "inchikey": "DEPSACIPTIZHFP-QMMMGPOBSA-N", "inchi": "InChI=1/C11H8Cl3NO3/c12-5-3-7(14)9(4-6(5)13)18-11(17)8-1-2-10(16)15-8/h3-4,8H,1-2H2,(H,15,16)", "smiles": "O=C(OC1=CC(Cl)=C(Cl)C=C1Cl)C2NC(=O)CC2"}, {"compound_id": 3434165, "pref_name": "PROPYL 6-AMINOPHENAZINE-1-CARBOXYLATE", "inchikey": "OEBNEJGWJYJAOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O2/c1-2-9-21-16(20)10-5-3-7-12-14(10)18-13-8-4-6-11(17)15(13)19-12/h3-8H,2,9,17H2,1H3", "smiles": "CCCOC(=O)c1cccc2nc3c(N)cccc3nc12"}, {"compound_id": 2322137, "pref_name": "ZSTK-474", "inchikey": "HGVNLRPZOWWDKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2", "smiles": "FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1"}, {"compound_id": 2127792, "pref_name": "PF-06291874", "inchikey": "IBDYYOQKQCCSDP-QFIPXVFZSA-N", "inchi": "InChI=1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1", "smiles": "CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1"}, {"compound_id": 3445869, "pref_name": "2-PHENYL-7-THIOUREIDOQUINOLINE-4-CARBOXYLIC ACID", "inchikey": "IMCICSCUADNVOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O2S/c18-17(23)19-11-6-7-12-13(16(21)22)9-14(20-15(12)8-11)10-4-2-1-3-5-10/h1-9H,(H,21,22)(H3,18,19,23)", "smiles": "NC(=S)Nc1ccc2c(cc(nc2c1)c3ccccc3)C(=O)O"}, {"compound_id": 3204904, "pref_name": "2,6-DIHYDROXYBENZAMIDE", "inchikey": "WFIWHFWPQQSJDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c8-7(11)6-4(9)2-1-3-5(6)10/h1-3,9-10H,(H2,8,11)", "smiles": "NC(=O)c1c(O)cccc1O"}, {"compound_id": 3218539, "pref_name": "DICENTRINE", "inchikey": "YJWBWQWUHVXPNC-AWEZNQCLSA-N", "inchi": "InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1", "smiles": "COC1=C(OC)C=C2C(C[C@@H]3N(C)CCC4=CC5=C(OCO5)C2=C34)=C1"}, {"compound_id": 2321592, "pref_name": "DNK333", "inchikey": "BHCJHYIMNHXLOM-WVDRJWPYSA-N", "inchi": "InChI=1S/C27H25Cl2F6N3O3/c1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40/h5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39)/b8-6+/t19-,22+/m0/s1", "smiles": "CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3457136, "pref_name": "4-CHLORO-3-ETHYL-N-(4-(4-ISOPROPYLPHENOXY)BENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "REVXRBJEKHFFLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26ClN3O2/c1-5-20-21(24)22(27(4)26-20)23(28)25-14-16-6-10-18(11-7-16)29-19-12-8-17(9-13-19)15(2)3/h6-13,15H,5,14H2,1-4H3,(H,25,28)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(cc3)C(C)C)cc2)c1Cl"}, {"compound_id": 3247967, "pref_name": "3,3-DIMETHYLALLYL ACETATE", "inchikey": "XXIKYCPRDXIMQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3", "smiles": "CC(C)=CCOC(C)=O"}, {"compound_id": 2320481, "pref_name": "CANERTINIB DIHYDROCHLORIDE", "inchikey": "JZZFDCXSFTVOJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25ClFN5O3.2ClH/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16;;/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29);2*1H", "smiles": "C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl"}, {"compound_id": 3254141, "pref_name": "1,4-BENZENEDICARBOXYLIC ACID, 2,5-DIHYDROXY-, DIETHYL ESTER", "inchikey": "UQOUOXLHXPHDHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6,13-14H,3-4H2,1-2H3", "smiles": "CCOC(=O)c1cc(O)c(cc1O)C(=O)OCC"}, {"compound_id": 3227373, "pref_name": "2-METHOXYETHYL 4-[[4-[(2-CYANOETHYL)(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-3-NITROBENZOATE", "inchikey": "YWCAZPNMWLSMTF-UHFFFAOYSA-N", "inchi": "InChI=1/C21H23N5O6/c1-31-13-14-32-21(28)16-3-8-19(20(15-16)26(29)30)24-23-17-4-6-18(7-5-17)25(11-12-27)10-2-9-22/h3-8,15,27H,2,10-14H2,1H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=CC=C(C=C2[N+](=O)[O-])C(=O)OCCOC)C=C1)CCO"}, {"compound_id": 3241133, "pref_name": "2-(1,1-DIMETHYLETHOXY)METHYLETHOXYPROPAN-2-OL", "inchikey": "VJQYEJQIUHEBGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O3/c1-9(11)8-12-6-5-7-13-10(2,3)4/h9,11H,5-8H2,1-4H3", "smiles": "CC(O)COCCCOC(C)(C)C"}, {"compound_id": 3197898, "pref_name": "DIMETHYLOLUREA DIMETHYL ETHER", "inchikey": "XKALZGSIEJZJCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2O3/c1-9-3-6-5(8)7-4-10-2/h3-4H2,1-2H3,(H2,6,7,8)", "smiles": "COCNC(=O)NCOC"}, {"compound_id": 3255051, "pref_name": "DIETHYL BUTANEDIOATE", "inchikey": "DKMROQRQHGEIOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3", "smiles": "CCOC(=O)CCC(=O)OCC"}, {"compound_id": 3437750, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])QUINOLONE-3-CARBOHYDRAZIDE", "inchikey": "USTZCGHHDMROEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN4O2/c1-6-4-10(15)18-9-3-2-7-12(11(6)9)17-5-8(13(7)20)14(21)19-16/h2-5H,16H2,1H3,(H,17,20)(H,19,21)", "smiles": "Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN"}, {"compound_id": 3433225, "pref_name": "(DIMETHOXYPHOSPHORYL)(3-NITROPHENYL)METHYL 2-(2-FLUOROPHENOXY)ACETATE", "inchikey": "QCAAWFUEOFZUKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17FNO8P/c1-24-28(23,25-2)17(12-6-5-7-13(10-12)19(21)22)27-16(20)11-26-15-9-4-3-8-14(15)18/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccccc1F)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3212162, "pref_name": "BENZENESULFONAMIDE, 4-METHYL-N-(4-NITROPHENYL)-N-(PHENYLMETHYL)-", "inchikey": "VWPDFYRRQUHOKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O4S/c1-16-7-13-20(14-8-16)27(25,26)21(15-17-5-3-2-4-6-17)18-9-11-19(12-10-18)22(23)24/h2-14H,15H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3226910, "pref_name": "3-CHLOROCYCLOPENTANE-1,2-DIONE", "inchikey": "SNAOXHWORPTDTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5ClO2/c6-3-1-2-4(7)5(3)8/h3H,1-2H2", "smiles": "O=C1C(=O)C(Cl)CC1"}, {"compound_id": 3459129, "pref_name": "1-(2-HYDROXY-5-METHOXYPHENYL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "PUSIDPHJRGAETF-XBXARRHUSA-N", "inchi": "InChI=1S/C16H14O4/c1-20-13-7-9-16(19)14(10-13)15(18)8-4-11-2-5-12(17)6-3-11/h2-10,17,19H,1H3/b8-4+", "smiles": "COc1ccc(O)c(c1)C(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3439693, "pref_name": "(2S,3R,4S,5R,6R)-2-((1S,4AS,6S,7R,7AS)-6-ACETOXY-4-(METHOXYCARBONYL)-7-METHYL-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-1-YLOXY)-6-(PROPIONYLOXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIYL TRIACETATE", "inchikey": "OOVYFGPLIZJODA-GWHDWUAQSA-N", "inchi": "InChI=1S/C28H38O15/c1-8-21(33)36-11-20-23(39-14(4)30)24(40-15(5)31)25(41-16(6)32)28(42-20)43-27-22-12(2)19(38-13(3)29)9-17(22)18(10-37-27)26(34)35-7/h10,12,17,19-20,22-25,27-28H,8-9,11H2,1-7H3/t12-,17+,19-,20+,22+,23+,24-,25+,27-,28-/m0/s1", "smiles": "CCC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3C[C@H](OC(=O)C)[C@H](C)[C@@H]23)C(=O)OC)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C"}, {"compound_id": 3433712, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-4-CHLOROBENZOHYDRAZIDE", "inchikey": "TVMCRIUXMHIDNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-9-11-15(19)12-10-14)20-16(22)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,20,22)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c2ccc(Cl)cc2"}, {"compound_id": 3443465, "pref_name": "2-AMINO-3-(4-CHLOROBENZOYL)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHEN-6-YL METHANESULFONATE", "inchikey": "SZGLHSXCKPBUQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClNO4S2/c1-24(20,21)22-11-6-7-12-13(8-11)23-16(18)14(12)15(19)9-2-4-10(17)5-3-9/h2-5,11H,6-8,18H2,1H3", "smiles": "CS(=O)(=O)OC1CCc2c(C1)sc(N)c2C(=O)c3ccc(Cl)cc3"}, {"compound_id": 3215142, "pref_name": "OCTADECANOIC ACID, SULFO-, SODIUM SALT (1:?)", "inchikey": "PMCRAALPHHXOIX-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H36O5S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23/h1-17H2,(H,19,20)(H,21,22,23)", "smiles": "[Na+].OC(=O)CCCCCCCCCCCCCCCCCS(=O)(=O)[O-]"}, {"compound_id": 3197184, "pref_name": "PHENOL, AMMONIUM SALT", "smiles": "Oc1ccccc1"}, {"compound_id": 3238325, "pref_name": "CILANSETRON", "inchikey": "NCNFDKWULDWJDS-OAHLLOKOSA-N", "inchi": "InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3/t15-/m1/s1", "smiles": "Cc1nccn1C[C@H]1CCc2c(c3cccc4c3n2CCC4)C1=O"}, {"compound_id": 3225336, "pref_name": "UNDECANENITRILE", "inchikey": "SZKKNEOUHLFYNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-10H2,1H3", "smiles": "CCCCCCCCCCC#N"}, {"compound_id": 3193518, "pref_name": "PHENOL, 4-(ETHOXYMETHYL)-2-METHOXY-", "inchikey": "KOCVACNWDMSLBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3", "smiles": "CCOCc1ccc(O)c(OC)c1"}, {"compound_id": 3240635, "pref_name": "2-HYDROXYETHYL 1,2,3,6-TETRAHYDRO-2,6-DIOXOPYRIMIDINE-4-CARBOXYLATE", "inchikey": "PGYQFUVZGAZRKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O5/c10-1-2-14-6(12)4-3-5(11)9-7(13)8-4/h3,10H,1-2H2,(H2,8,9,11,13)", "smiles": "OCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3229955, "pref_name": "DURENOL", "inchikey": "KLAQSPUVCDBEGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-6-5-7(2)9(4)10(11)8(6)3/h5,11H,1-4H3", "smiles": "Cc1cc(C)c(C)c(O)c1C"}, {"compound_id": 2127760, "pref_name": "PF-00489791", "inchikey": "ZUHZNKJIJDAJFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N8O4S/c1-6-27(4)20-23-15-16(19(29)26-33(5,30)31)25-28(10-11-32-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,26,29)(H,21,22,23,24)", "smiles": "CCOCCn1nc(C(=O)NS(C)(=O)=O)c2nc(N(C)CC)nc(Nc3cc(C)ccn3)c21"}, {"compound_id": 3426767, "pref_name": "METHYL 3-(3,4-DIMETHOXYPHENYL)PROPENOATE ", "inchikey": "JXRYDOZRPYFBKO-FNORWQNLSA-N", "inchi": "InChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+", "smiles": "COC(=O)\\C=C\\c1ccc(OC)c(OC)c1"}, {"compound_id": 3250777, "pref_name": "ETHYL 2-((1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)OXY)-2-METHYLPROPIONATE", "inchikey": "UNZUMKCIIIFEJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO5/c1-4-19-13(18)14(2,3)20-15-11(16)9-7-5-6-8-10(9)12(15)17/h5-8H,4H2,1-3H3", "smiles": "CCOC(=O)C(C)(C)ON1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3194764, "pref_name": "2,5-DIFLUOROBENZONITRILE", "inchikey": "OJTMHIMQUQOLJV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3F2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H", "smiles": "N#CC1=CC(F)=CC=C1F"}, {"compound_id": 3213278, "pref_name": "10-BIPHENYL-4-YL-2-ISOPROPYL-9-OXO-9 H - THIOXANTHENE-10-IUM HEXAFLUOROPHOSPHAT", "inchikey": "UHKYZKDZFIFLBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23OS.F6P/c1-19(2)22-14-17-27-25(18-22)28(29)24-10-6-7-11-26(24)30(27)23-15-12-21(13-16-23)20-8-4-3-5-9-20;1-7(2,3,4,5)6/h3-19H,1-2H3;/q+1;-1", "smiles": "F[P-](F)(F)(F)(F)F.CC(C)C1=CC2=C(C=C1)[S+](C1=CC=C(C=C1)C1=CC=CC=C1)C1=C(C=CC=C1)C2=O"}, {"compound_id": 3199917, "pref_name": "METHYL 4-CHLOROACETOACETATE", "inchikey": "HFLMYYLFSNEOOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO3/c1-9-5(8)2-4(7)3-6/h2-3H2,1H3", "smiles": "COC(=O)CC(=O)CCl"}, {"compound_id": 3254911, "pref_name": "1,2-DIMETHOXYPROPANE", "inchikey": "LEEANUDEDHYDTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-5(7-3)4-6-2/h5H,4H2,1-3H3", "smiles": "COCC(C)OC"}, {"compound_id": 3194353, "pref_name": "METHYL 3,5-BIS(TERT-BUTYL)-4-HYDROXYHYDROCINNAMATE", "inchikey": "PXMJCECEFTYEKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3", "smiles": "CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CCC(=O)OC"}, {"compound_id": 3441825, "pref_name": "4-BROMO-5-(1H-INDOL-3-YL)OXAZOLE", "inchikey": "LYLLNBRPQGQFNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7BrN2O/c12-11-10(15-6-14-11)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H", "smiles": "Brc1ncoc1c2c[nH]c3ccccc23"}, {"compound_id": 3455325, "pref_name": "2-CHLORO-N-ISOBUTYL-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "REAYWBSLPSDTPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClNO/c1-12(2)11-18(15(19)10-17)16(13(3)4)14-8-6-5-7-9-14/h5-9,12H,10-11H2,1-4H3", "smiles": "CC(C)CN(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3210750, "pref_name": "1-(3-HYDROXYPROPYL)PYRROLIDIN-2-ONE", "inchikey": "CVDGNRZPDAXOQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO2/c9-6-2-5-8-4-1-3-7(8)10/h9H,1-6H2", "smiles": "OCCCN1CCCC1=O"}, {"compound_id": 3204130, "pref_name": "BENFURESATE", "inchikey": "QGQSRQPXXMTJCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3", "smiles": "CCS(=O)(=O)Oc1ccc2OCC(C)(C)c2c1"}, {"compound_id": 3238394, "pref_name": "N-HYDROXY-2-ACETAMIDOFLUORENE", "inchikey": "SOKUIEGXJHVFDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3", "smiles": "CC(=O)N(c1ccc2c(Cc3ccccc23)c1)O"}, {"compound_id": 3210588, "pref_name": "7-HYDROXY-3,13,21-TRIAZAPENTACYCLO[11.8.0.02,10.04,9.015,20]HENICOSA-1(21),2(10),4(9),5,7,15,17,19-OCTAEN-14-ONE", "inchikey": "OLMHRSLUDJARDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O2/c22-10-5-6-15-13(9-10)11-7-8-21-17(16(11)19-15)20-14-4-2-1-3-12(14)18(21)23/h1-6,9,19,22H,7-8H2", "smiles": "c1ccc2c(c1)c(=O)n1CCc3c4cc(ccc4[nH]c3c1n2)O"}, {"compound_id": 3456418, "pref_name": "RISHITIN", "inchikey": "LCKWDEKQSCSGBU-AZBPWKBWSA-N", "inchi": "InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12-16H,1,4-6H2,2-3H3/t9-,10+,12?,13+,14+/m0/s1", "smiles": "C[C@@H]1[C@@H](O)[C@H](O)C=C2CC[C@H](CC12)C(=C)C"}, {"compound_id": 3251939, "pref_name": "4,4'-BIS[[4''-[BIS(2'''-HYDROXYETHYL)AMINO]-6''-[(3'''-SULFOPHENYL)-AMINO]-1'',3'',5''-TRIAZIN-2''-YL]AMINO]-2,2'-STILBENEDISULFONIC ACID", "inchikey": "NCIZQSIIFQYLMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H44N12O16S4/c53-17-13-51(14-18-54)39-47-35(41-27-3-1-5-31(21-27)69(57,58)59)45-37(49-39)43-29-11-9-25(33(23-29)71(63,64)65)7-8-26-10-12-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(15-19-55)16-20-56)42-28-4-2-6-32(22-28)70(60,61)62/h1-12,21-24,53-56H,13-20H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50)", "smiles": "OCCN(CCO)c1nc(Nc2cccc(c2)S(O)(=O)=O)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cccc(c5)S(O)(=O)=O)nc(n4)N(CCO)CCO)cc3S(O)(=O)=O)c(c2)S(O)(=O)=O)n1"}, {"compound_id": 3256157, "pref_name": "PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER", "inchikey": "UFZTZBNSLXELAL-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O"}, {"compound_id": 3217696, "pref_name": "BUTYRIC ACID, ESTER WITH P-HYDROXYBENZONITRILE", "inchikey": "UQWSXHNINZRCTC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NO2/c1-2-3-11(13)14-10-6-4-9(8-12)5-7-10/h4-7H,2-3H2,1H3", "smiles": "N#CC1=CC=C(OC(=O)CCC)C=C1"}, {"compound_id": 3257785, "pref_name": "5-ISOPROPYL-2,6-DIETHYL-2-METHYLTETRAHYDRO-2H-PYRAN", "inchikey": "PSBALWGXLHHTHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-6-12-11(10(3)4)8-9-13(5,7-2)14-12/h10-12H,6-9H2,1-5H3", "smiles": "CCC1OC(C)(CCC1C(C)C)CC"}, {"compound_id": 3221492, "pref_name": "PENTYL 3-(METHYLTHIO)PROPIONATE", "inchikey": "VSCXQPTWKZWPQB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2S/c1-3-4-5-7-11-9(10)6-8-12-2/h3-8H2,1-2H3", "smiles": "O=C(OCCCCC)CCSC"}, {"compound_id": 3202573, "pref_name": "OXYBIS(2,2-BIS(((1-OXOISODECYL)OXY)METHYL)-3,1-PROPANEDIYL) DIISODECANOATE", "inchikey": "QBXIVNSTBYSVBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C70H130O13/c1-57(2)37-25-13-19-31-43-63(71)78-51-69(52-79-64(72)44-32-20-14-26-38-58(3)4,53-80-65(73)45-33-21-15-27-39-59(5)6)49-77-50-70(54-81-66(74)46-34-22-16-28-40-60(7)8,55-82-67(75)47-35-23-17-29-41-61(9)10)56-83-68(76)48-36-24-18-30-42-62(11)12/h57-62H,13-56H2,1-12H3", "smiles": "CC(C)CCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCC(C)C)(COC(=O)CCCCCCC(C)C)COC(=O)CCCCCCC(C)C)(COC(=O)CCCCCCC(C)C)COC(=O)CCCCCCC(C)C"}, {"compound_id": 2326324, "pref_name": "FINGOLIMOD LAURYL SULFATE", "inchikey": "XTLZVNMZICNQBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33NO2.C12H26O4S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h9-12,21-22H,2-8,13-16,20H2,1H3;2-12H2,1H3,(H,13,14,15)", "smiles": "CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1"}, {"compound_id": 3449269, "pref_name": "4-(3,4-DICHLOROPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "FQFACTHEHZWAGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2F2NO/c16-9-5-4-8(6-10(9)17)13-7-21-15(20-13)14-11(18)2-1-3-12(14)19/h1-6,13H,7H2", "smiles": "Fc1cccc(F)c1C2=NC(CO2)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3261353, "pref_name": "ABIETYL ALCOHOL", "inchikey": "GQRUHVMVWNKUFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3", "smiles": "CC(C)C1=CC2=CCC3C(C)(CO)CCCC3(C)C2CC1"}, {"compound_id": 3252801, "pref_name": "METHYL PENT-2-YN-1-OATE", "inchikey": "PUMCQAGLTAGULO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c1-3-4-5-6(7)8-2/h3H2,1-2H3", "smiles": "CCC#CC(=O)OC"}, {"compound_id": 3203136, "pref_name": "N-BENZYLNORBORN-2-YLAMINE", "inchikey": "DOMDOUHZPYAOCT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19N/c1-2-4-11(5-3-1)10-15-14-9-12-6-7-13(14)8-12/h1-5,12-15H,6-10H2", "smiles": "C=1C=CC(=CC1)CNC2CC3CCC2C3"}, {"compound_id": 3215395, "pref_name": "1-BROMO-3,4,5-TRIFLUOROBENZENE", "inchikey": "HKJCELUUIFFSIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H", "smiles": "c1c(cc(c(c1F)F)F)Br"}, {"compound_id": 3246465, "pref_name": "N,N-DIALLYL-5-METHOXYTRYPTAMINE", "inchikey": "HGRHWEAUHXYNNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3", "smiles": "COC1=CC2=C(C=C1)NC=C2CCN(CC=C)CC=C"}, {"compound_id": 3451117, "pref_name": "(E)-2-(4-(TRIFLUOROMETHYL)STYRYL)-4H-CHROMEN-4-ONE", "inchikey": "QCDQYCKIWYDYQC-JXMROGBWSA-N", "inchi": "InChI=1S/C18H11F3O2/c19-18(20,21)13-8-5-12(6-9-13)7-10-14-11-16(22)15-3-1-2-4-17(15)23-14/h1-11H/b10-7+", "smiles": "FC(F)(F)c1ccc(\\C=C\\C2=CC(=O)c3ccccc3O2)cc1"}, {"compound_id": 3442935, "pref_name": "4-(1H-BENZO[G]PYRAZOLO[3,4-B]QUINOLINE-3-YLAZO)-2-(3,4-DICHLORO-PHENYL)-5-METHYL-2,4-DIHYDRO PYRAZOL-3-ONE", "inchikey": "WZYRQDAHUNKPPY-SJCQXOIGSA-N", "inchi": "InChI=1S/C24H15Cl2N7O/c1-12-21(24(34)33(32-12)16-6-7-18(25)19(26)11-16)28-30-23-17-9-15-8-13-4-2-3-5-14(13)10-20(15)27-22(17)29-31-23/h2-11,21H,1H3,(H,27,29,31)/b30-28+", "smiles": "CC1=NN(C(=O)C1N=Nc2n[nH]c3nc4cc5ccccc5cc4cc23)c6ccc(Cl)c(Cl)c6"}, {"compound_id": 3197717, "pref_name": "M-TOLYL ISOTHIOCYANATE", "inchikey": "BDPQUWSFKCFOST-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3", "smiles": "Cc1cccc(c1)N=C=S"}, {"compound_id": 3195645, "pref_name": "2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 5,5'-(1,2-DIAZENEDIYL)BIS-", "inchikey": "LCGWXMONLSJYQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N6O6/c15-3-1(4(16)10-7(19)9-3)13-14-2-5(17)11-8(20)12-6(2)18/h1-2H,(H2,9,10,15,16,19)(H2,11,12,17,18,20)", "smiles": "O=C1NC(=O)C(N=NC2C(=O)NC(=O)NC2=O)C(=O)N1"}, {"compound_id": 3456843, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-(ETHYLTHIO)BENZOIC ACID", "inchikey": "WPSKMNOPHARDTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O5S/c1-4-23-10-7-5-6-9(13(10)14(18)19)22-15-16-11(20-2)8-12(17-15)21-3/h5-8H,4H2,1-3H3,(H,18,19)", "smiles": "CCSc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O"}, {"compound_id": 2124565, "pref_name": "MECHLORETHAMINE HYDROCHLORIDE", "inchikey": "QZIQJVCYUQZDIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H", "smiles": "CN(CCCl)CCCl.Cl"}, {"compound_id": 3222972, "pref_name": "METHYL (16\u00df,17A)-17-HYDROXYYOHIMBAN-16-CARBOXYLATE", "inchikey": "BLGXFZZNTVWLAY-DKJBZYCGSA-N", "inchi": "InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3", "smiles": "COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12"}, {"compound_id": 3447091, "pref_name": "XYLOCCENSIN U", "inchikey": "VCEYJROSLKNUID-AHVJGBKQSA-N", "inchi": "InChI=1S/C33H38O14/c1-15(34)42-20-12-31-28(5)18(10-21(36)40-7)26(3)14-30(28,38)32(39,24(26)43-16(2)35)25-33(31,47-29(6,45-25)46-31)19-11-22(37)44-23(27(19,20)4)17-8-9-41-13-17/h8-9,11,13,18,20,23-25,38-39H,10,12,14H2,1-7H3/t18-,20-,23-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33+/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@@]2(C)C[C@@]3(O)[C@@](O)([C@@H]2OC(=O)C)[C@@H]4O[C@]5(C)O[C@]6(C[C@@H](OC(=O)C)[C@]7(C)[C@H](OC(=O)C=C7[C@]46O5)c8cocc8)[C@@]13C"}, {"compound_id": 3452445, "pref_name": "5-(3-(BENZYL(METHYL)AMINO)-4-CHLOROPHENYL)-6-ETHYLPYRIMIDINE-2,4-DIAMINE", "inchikey": "KCDGAWMTJFRVMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN5/c1-3-16-18(19(22)25-20(23)24-16)14-9-10-15(21)17(11-14)26(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,22,23,24,25)", "smiles": "CCc1nc(N)nc(N)c1c2ccc(Cl)c(c2)N(C)Cc3ccccc3"}, {"compound_id": 3215584, "pref_name": "1-METHYL 2-SULPHOHEXANOATE", "inchikey": "UBYPTUABMDKJNG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O5S/c1-3-4-5-6(7(8)12-2)13(9,10)11/h6H,3-5H2,1-2H3,(H,9,10,11)", "smiles": "O=C(OC)C(CCCC)S(=O)(=O)O"}, {"compound_id": 3205836, "pref_name": "PHENOL, 3-PENTADECYL-", "inchikey": "PTFIPECGHSYQNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3", "smiles": "CCCCCCCCCCCCCCCc1cccc(O)c1"}, {"compound_id": 3257375, "pref_name": "ETHYL 4-HYDROXY-4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERIDINE-1-CARBOXYLATE", "inchikey": "GKXBDEHOLDJPBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18F3NO3/c1-2-22-13(20)19-8-6-14(21,7-9-19)11-4-3-5-12(10-11)15(16,17)18/h3-5,10,21H,2,6-9H2,1H3", "smiles": "CCOC(=O)N1CCC(O)(CC1)c1cc(ccc1)C(F)(F)F"}, {"compound_id": 3237464, "pref_name": "ETHYL CHLOROPHENYLACETATE", "inchikey": "XXRLJXZVZZXDPP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11ClO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3", "smiles": "O=C(OCC)C(Cl)C=1C=CC=CC1"}, {"compound_id": 3240662, "pref_name": "SIDNOCARB", "inchikey": "UVFJXSLWFRQJMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H2,19,20,23)/q+1", "smiles": "CC(Cc1ccccc1)n2cc([N-]C(=O)Nc3ccccc3)[o+]n2"}, {"compound_id": 3455724, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-2-FLUOROPHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "CZZOCDFXRXUNPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl2FIN2O5S/c1-22(2,12-34(3,31)32)28-21(30)19-14(5-4-6-16(19)26)20(29)27-17-8-7-13(11-15(17)25)33-10-9-18(23)24/h4-9,11H,10,12H2,1-3H3,(H,27,29)(H,28,30)", "smiles": "CC(C)(CS(=O)(=O)C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2F"}, {"compound_id": 3226751, "pref_name": "4-DODECYLMORPHOLINE", "inchikey": "ZRIILUSQBDFVNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18-16-14-17/h2-16H2,1H3", "smiles": "CCCCCCCCCCCCN1CCOCC1"}, {"compound_id": 3235033, "pref_name": "DIPHENYL ETHER, MONOCHLORO DIISOBUTYL DERIVATIVE", "inchikey": "MJRBQSMUYNZNNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClO/c1-14(2)12-17-18(13-15(3)4)20(11-10-19(17)21)22-16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3", "smiles": "CC(C)Cc1c(Cl)ccc(Oc2ccccc2)c1CC(C)C"}, {"compound_id": 3226613, "pref_name": "ANTHIOLIMINE", "inchikey": "YECBTZNXNRHKJD-UHFFFAOYSA-E", "inchi": "InChI=1/3C4H6O4S.6Li.Sb/c3*5-3(6)1-2(9)4(7)8;;;;;;;/h3*2,9H,1H2,(H,5,6)(H,7,8);;;;;;;/q;;;6*+1;+3/p-9/rC12H15O12S3Sb.6Li/c13-7(14)1-4(10(19)20)25-28(26-5(11(21)22)2-8(15)16)27-6(12(23)24)3-9(17)18;;;;;;/h4-6H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;;;;/q;6*+1/p-6", "smiles": "[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[O-]C(=O)CC(S[Sb](SC(CC(=O)[O-])C(=O)[O-])SC(CC(=O)[O-])C(=O)[O-])C(=O)[O-]"}, {"compound_id": 3246902, "pref_name": "3-HYDROXYBUTYL 2-(4-CHLORO-2-METHYLPHENOXY)PROPIONATE", "inchikey": "RIUWAQXPPSBCQL-WDEREUQCSA-N", "inchi": "InChI=1S/C14H19ClO4/c1-9-8-12(15)4-5-13(9)19-11(3)14(17)18-7-6-10(2)16/h4-5,8,10-11,16H,6-7H2,1-3H3/t10-,11+/m0/s1", "smiles": "C[C@H](O)CCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1C"}, {"compound_id": 3223055, "pref_name": "2-(2-HYDROXYETHOXY)ETHYL MYRISTATE", "inchikey": "LZSVYIQKUAVZFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(20)22-17-16-21-15-14-19/h19H,2-17H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)OCCOCCO"}, {"compound_id": 3453894, "pref_name": "4-((2-PHENYL-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)METHYL)PYRIDINE", "inchikey": "NIEDNCSAZWUJGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3/c1-2-4-14(5-3-1)15-17-10-11-18(15)12-13-6-8-16-9-7-13/h1-9H,10-12H2", "smiles": "C(N1CCN=C1c2ccccc2)c3ccncc3"}, {"compound_id": 3430621, "pref_name": "4-CHLORO-N-[3-FURFURYL-3,4-DIHYDRO-4-OXO-6-(3-THIENYL)THIENO[2,3-E]PYRIMIDIN-2-YL]-2-MERCAPTO-5-METHYLBENZENESULFONAMIDE ", "inchikey": "WXSZEBNFEMYEPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN3O4S4/c1-12-7-19(17(31)8-15(12)23)34(28,29)25-22-24-16-9-18(13-4-6-32-11-13)33-20(16)21(27)26(22)10-14-3-2-5-30-14/h2-9,11,31H,10H2,1H3,(H,24,25)", "smiles": "Cc1cc(c(S)cc1Cl)S(=O)(=O)NC2=Nc3cc(sc3C(=O)N2Cc4occc4)c5ccsc5"}, {"compound_id": 3251105, "pref_name": "CLOMETERONE", "inchikey": "UMRURYMAPMZKQO-UEUKMHFTSA-N", "inchi": "InChI=1S/C22H31ClO2/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-21(18,3)16(15)6-8-22(17,4)20(12)13(2)24/h10,12,15-17,19-20H,5-9,11H2,1-4H3/t12-,15?,16+,17+,19+,20-,21?,22?/m1/s1", "smiles": "C[C@@H]1C[C@H]2C3C[C@H](Cl)C4=CC(=O)CCC4(C)[C@H]3CCC2(C)[C@H]1C(C)=O"}, {"compound_id": 3436003, "pref_name": "2-(1,4-DIAZEPAN-1-YL)-1,3-BENZOXAZOLE", "inchikey": "FFOBGQKLYQWHRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O/c1-2-5-11-10(4-1)14-12(16-11)15-8-3-6-13-7-9-15/h1-2,4-5,13H,3,6-9H2", "smiles": "C1CNCCN(C1)c2oc3ccccc3n2"}, {"compound_id": 3218784, "pref_name": "1-HEXADECANOL, 2-DODECYL-", "inchikey": "DEMBLPGWNXUBIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28(27-29)25-23-21-19-17-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3", "smiles": "CCCCCCCCCCCCCCC(CO)CCCCCCCCCCCC"}, {"compound_id": 3456560, "pref_name": "4-(4-BROMOPHENYL)-1,2-TRIMETHYLENE-1,2,4-TRIAZOLIDINE-3-ONE-5-THIONE", "inchikey": "DEVMZWUQVDJCIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10BrN3OS/c12-8-2-4-9(5-3-8)15-10(16)13-6-1-7-14(13)11(15)17/h2-5H,1,6-7H2", "smiles": "Brc1ccc(cc1)N2C(=O)N3CCCN3C2=S"}, {"compound_id": 3244234, "pref_name": "METHYL 2-(2-NITROBENZYLIDENE)ACETOACETATE", "inchikey": "APKKCRAKPMSAEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO5/c1-8(14)10(12(15)18-2)7-9-5-3-4-6-11(9)13(16)17/h3-7H,1-2H3", "smiles": "COC(=O)C(=Cc1ccccc1[N+]([O-])=O)C(C)=O"}, {"compound_id": 3252930, "pref_name": "LESOPITRON", "inchikey": "AHCPKWJUALHOPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2", "smiles": "Clc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1"}, {"compound_id": 3210723, "pref_name": "DIMETHYL (3-AMINO-3-OXOPROPYL)PHOSPHONATE", "inchikey": "LSCSYJWMZUCJDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12NO4P/c1-9-11(8,10-2)4-3-5(6)7/h3-4H2,1-2H3,(H2,6,7)", "smiles": "COP(=O)(CCC(=O)N)OC"}, {"compound_id": 2321247, "pref_name": "MIVAVOTINIB", "inchikey": "MJHOMTRKVMKCNE-NWDGAFQWSA-N", "inchi": "InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1", "smiles": "Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1"}, {"compound_id": 3236069, "pref_name": "N-ACETYLMURAMYL-ALANYLGLUTAMINE-N-BUTYL ESTER", "inchikey": "ZDSXRJABOCTJTD-MLRLIGJLSA-N", "inchi": "InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32)/t11-,12+,14-,15?,17?,18?,19?,23?/m1/s1", "smiles": "CCCCOC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](C)OC1C(O)C(CO)OC(O)C1NC(C)=O"}, {"compound_id": 3429077, "pref_name": "2-(4-DIETHYLAMINOMETHYL-PHENOXY)-5,6-DIMETHOXY-INDAN-1-ONE ", "inchikey": "MEVSAYXXKMDGIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO4/c1-5-23(6-2)14-15-7-9-17(10-8-15)27-21-12-16-11-19(25-3)20(26-4)13-18(16)22(21)24/h7-11,13,21H,5-6,12,14H2,1-4H3", "smiles": "CCN(CC)Cc1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1"}, {"compound_id": 3429408, "pref_name": "ETHY 4-(4-METHOXYPHENYL)-6-METHYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE-5-CARBOXYLATE ", "inchikey": "ZBBPICFYDJFWNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O4/c1-4-21-14(18)12-9(2)16-15(19)17-13(12)10-5-7-11(20-3)8-6-10/h5-8,13H,4H2,1-3H3,(H2,16,17,19)", "smiles": "CCOC(=O)C1=C(C)NC(=O)NC1c2ccc(OC)cc2"}, {"compound_id": 3210828, "pref_name": "N-BENZYL-4-TOLUIDINE", "inchikey": "KEVOWRWHMCBERP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3", "smiles": "Cc1ccc(NCc2ccccc2)cc1"}, {"compound_id": 2128610, "pref_name": "VADADUSTAT", "inchikey": "JGRXMPYUTJLTKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20)", "smiles": "O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O"}, {"compound_id": 3207727, "pref_name": "1-AZABICYCLO[2.2.1]HEPTANE", "inchikey": "JVCBVWTTXCNJBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11N/c1-3-7-4-2-6(1)5-7/h6H,1-5H2", "smiles": "N12CCC(C1)CC2"}, {"compound_id": 3447046, "pref_name": "(-)-AROMADENDRENE II", "inchikey": "ITYNGVSTWVVPIC-XVIXHAIJSA-N", "inchi": "InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m1/s1", "smiles": "C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@@H](CCC2=C)C3(C)C"}, {"compound_id": 3227534, "pref_name": "SULOSEMIDE", "inchikey": "KKKNDDLZEGDARS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O7S2/c18-27(20,21)17-10-16(28(22,23)24)14(19-11-13-7-4-8-25-13)9-15(17)26-12-5-2-1-3-6-12/h1-10,19H,11H2,(H2,18,20,21)(H,22,23,24)", "smiles": "N[S](=O)(=O)c1cc(c(NCc2occc2)cc1Oc3ccccc3)[S](O)(=O)=O"}, {"compound_id": 3458054, "pref_name": "5-[4'-(1H-IMIDAZOL-1-YL-METHYL)BIPHENYL-2-YL]-1HTETRAZOLE", "inchikey": "JVBNNNQTULLPIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N6/c1-2-4-16(17-19-21-22-20-17)15(3-1)14-7-5-13(6-8-14)11-23-10-9-18-12-23/h1-10,12H,11H2,(H,19,20,21,22)", "smiles": "C(c1ccc(cc1)c2ccccc2c3nnn[nH]3)n4ccnc4"}, {"compound_id": 3204625, "pref_name": "2,3-BIS[(3,5,5-TRIMETHYLHEXYL)OXY]QUINOXALINE", "inchikey": "ODACTJFERGTLMN-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42N2O2/c1-19(17-25(3,4)5)13-15-29-23-24(28-22-12-10-9-11-21(22)27-23)30-16-14-20(2)18-26(6,7)8/h9-12,19-20H,13-18H2,1-8H3", "smiles": "N=1C(OCCC(C)CC(C)(C)C)=C(N=C2C=CC=CC12)OCCC(C)CC(C)(C)C"}, {"compound_id": 3460197, "pref_name": "3-(4-METHYLPHENYL)-4-(4-NITROPHENYL)ISOTHIOCHROMENO[3,4-E][1,2]OXAZINE", "inchikey": "JAXAFIVGWYKQHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2O3S/c1-15-6-8-17(9-7-15)22-21(16-10-12-19(13-11-16)26(27)28)24-23(29-25-22)20-5-3-2-4-18(20)14-30-24/h2-14H,1H3", "smiles": "Cc1ccc(cc1)C2=NOC3=C4C=CC=CC4=CSC3=C2c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3260454, "pref_name": "4-[[2-BROMO-4-(VINYLSULPHONYL)PHENYL]AZO]-N-PHENYLANILINE", "inchikey": "BRFATZOQSWKYQG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16BrN3O2S/c1-2-27(25,26)18-12-13-20(19(21)14-18)24-23-17-10-8-16(9-11-17)22-15-6-4-3-5-7-15/h2-14,22H,1H2", "smiles": "O=S(=O)(C=C)C1=CC=C(N=NC2=CC=C(C=C2)NC=3C=CC=CC3)C(Br)=C1"}, {"compound_id": 3215598, "pref_name": "NAPHTHALENE-1,2-DICARBOXYLIC ACID", "inchikey": "KYTZHLUVELPASH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8O4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16/h1-6H,(H,13,14)(H,15,16)", "smiles": "O=C(O)C=1C=CC=2C=CC=CC2C1C(=O)O"}, {"compound_id": 3193344, "pref_name": "2-BROMO-6\u00df-FLUORO-17,21-DIHYDROXY-16\u00df-METHYLPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 21-ACETATE", "inchikey": "PSNYSZVUCFWIID-MGQHRJHGSA-N", "inchi": "InChI=1/C24H28BrFO5/c1-12-7-16-14-8-19(26)17-9-20(28)18(25)10-22(17,3)15(14)5-6-23(16,4)24(12,30)21(29)11-31-13(2)27/h5,9-10,12,14,16,19,30H,6-8,11H2,1-4H3", "smiles": "O=C1C=C2C(F)CC3C(=CCC4(C)C3CC(C)C4(O)C(=O)COC(=O)C)C2(C=C1Br)C"}, {"compound_id": 3243085, "pref_name": "TRIS (4-BUTYL-PHENYL) PHOSPHATE", "inchikey": "JQMQIRDMGUZAOM-UHFFFAOYSA-N", "smiles": "O=P(OC1=CC=C(CCCC)C=C1)(OC2=CC=C(CCCC)C=C2)OC3=CC=C(CCCC)C=C3"}, {"compound_id": 3459171, "pref_name": "6-BROMO-3-(5-(2-HYDROXYBENZOYL)PYRIDIN-2-YL)COUMARIN", "inchikey": "VQCCNHUJVQLJNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12BrNO4/c22-14-6-8-19-13(9-14)10-16(21(26)27-19)17-7-5-12(11-23-17)20(25)15-3-1-2-4-18(15)24/h1-11,24H", "smiles": "Oc1ccccc1C(=O)c2ccc(nc2)C3=Cc4cc(Br)ccc4OC3=O"}, {"compound_id": 3253847, "pref_name": "BENZOYL CHLORIDE, 4-HEXYL-", "inchikey": "XRAHLPNMIIAEPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClO/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3", "smiles": "CCCCCCc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3260590, "pref_name": "2-[2-METHOXY-4-(METHYLTHIO)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE MONOHYDROCHLORIDE", "inchikey": "UNIWZWQHMHLZSG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13N3OS.ClH/c1-18-12-8-9(19-2)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13;/h3-8H,1-2H3,(H,15,16,17);1H", "smiles": "Cl.N=1C=CC=C2NC(=NC12)C=3C=CC(SC)=CC3OC"}, {"compound_id": 3235131, "pref_name": "N-(PHENYLOCTADECYL)PROPANE-1,3-DIAMINE", "inchikey": "NVJAPXJEDPZOCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H50N2/c28-24-20-26-29-25-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-21-27-22-17-15-18-23-27/h15,17-18,22-23,29H,1-14,16,19-21,24-26,28H2", "smiles": "NCCCNCCCCCCCCCCCCCCCCCCc1ccccc1"}, {"compound_id": 3226401, "pref_name": "FURFURYL BUTYRATE", "inchikey": "IXISGRHWGVGCAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3", "smiles": "CCCC(=O)OCc1ccco1"}, {"compound_id": 3447549, "pref_name": "3-((2-CARBAMOTHIOYLHYDRAZONO)METHYL)-4-PHENYL-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "IKXSXTIREUUQDF-WUXMJOGZSA-N", "inchi": "InChI=1S/C10H9N5O2S/c11-10(18)13-12-6-8-9(14-17-15(8)16)7-4-2-1-3-5-7/h1-6H,(H3,11,13,18)/b12-6+", "smiles": "NC(=S)N\\N=C\\c1c(no[n+]1[O-])c2ccccc2"}, {"compound_id": 3216974, "pref_name": "GLYCINE, N-(4-HYDROXYPHENYL)-", "inchikey": "WRUZLCLJULHLEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c10-7-3-1-6(2-4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12)", "smiles": "OC(=O)CNc1ccc(O)cc1"}, {"compound_id": 3432420, "pref_name": "N-P-METHOXY CINNAMOYL SEROTONIN", "inchikey": "UXBDRKNYXUPWEL-RUDMXATFSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-25-17-6-2-14(3-7-17)4-9-20(24)21-11-10-15-13-22-19-8-5-16(23)12-18(15)19/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-4+", "smiles": "COc1ccc(\\C=C\\C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1"}, {"compound_id": 3222694, "pref_name": "3H-PYRAZOL-3-ONE, 5-[(2-CHLORO-5-NITROPHENYL)AMINO]-2,4-DIHYDRO-2-(2,4,6-TRICHLOROPHENYL)-", "inchikey": "KONNKNHQEUEYPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl4N4O3/c16-7-3-10(18)15(11(19)4-7)22-14(24)6-13(21-22)20-12-5-8(23(25)26)1-2-9(12)17/h1-5H,6H2,(H,20,21)", "smiles": "Clc1cc(Cl)c(N2N=C(CC2=O)Nc2cc(ccc2Cl)N(=O)=O)c(Cl)c1"}, {"compound_id": 3232120, "pref_name": "3-OCTENOIC ACID", "inchikey": "IWPOSDLLFZKGOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h5-6H,2-4,7H2,1H3,(H,9,10)/b6-5+", "smiles": "CCCC/C=C/CC(=O)O"}, {"compound_id": 3250616, "pref_name": "2-(DIBUTYLAMINO)-8-(DIETHYLAMINO)-4-METHYLSPIRO[5H-[1]BENZOPYRANO[2,3-D]PYRIMIDINE-5,1'(3'H)-ISOBENZOFURAN]-3'-ONE", "inchikey": "OMSKQMSAXYSLLE-UHFFFAOYSA-N", "inchi": "InChI=1/C31H38N4O3/c1-6-10-18-35(19-11-7-2)30-32-21(5)27-28(33-30)37-26-20-22(34(8-3)9-4)16-17-25(26)31(27)24-15-13-12-14-23(24)29(36)38-31/h12-17,20H,6-11,18-19H2,1-5H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=NC(=NC(=C42)C)N(CCCC)CCCC)N(CC)CC)C=5C=CC=CC15"}, {"compound_id": 3196123, "pref_name": "SULFONIC ACIDS, C6-8-ALKANE, PERFLUORO, COMPDS. 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3216556, "pref_name": "SODIUM PYROPHOSPHATE DECAHYDRATE", "inchikey": "VZWGHDYJGOMEKT-UHFFFAOYSA-J", "inchi": "InChI=1S/4Na.H4O7P2.10H2O/c;;;;1-8(2,3)7-9(4,5)6;;;;;;;;;;/h;;;;(H2,1,2,3)(H2,4,5,6);10*1H2/q4*+1;;;;;;;;;;;/p-4", "smiles": "O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])([O-])=O"}, {"compound_id": 3449444, "pref_name": "2-LSOTHYMOXY-6-PROPYL-4H-1,3,2-BENZODIOXAPHOSPHORIN 2-SULFIDE", "inchikey": "YPQZXXFTFHMPJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25O3PS/c1-5-6-16-8-10-19-17(12-16)13-21-24(25,22-19)23-20-9-7-15(4)11-18(20)14(2)3/h7-12,14H,5-6,13H2,1-4H3", "smiles": "CCCc1ccc2OP(=S)(Oc3ccc(C)cc3C(C)C)OCc2c1"}, {"compound_id": 3257954, "pref_name": "METHYL 3\u00df-HYDROXYURS-12-EN-28-OATE", "inchikey": "YCBSMEKEDOHEQI-QHQGJMPNSA-N", "inchi": "InChI=1/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3", "smiles": "O=C(OC)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1"}, {"compound_id": 2134249, "pref_name": "J147", "inchikey": "HYMZAYGFKNNHDN-SSDVNMTOSA-N", "inchi": "InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+", "smiles": "COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2ccc(C)cc2C)c1"}, {"compound_id": 3432635, "pref_name": "MYCLOBUTANIL", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3", "smiles": "CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2"}, {"compound_id": 3226851, "pref_name": "BENZYLVANILLIN", "inchikey": "JSHLOPGSDZTEGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3", "smiles": "COc1c(OCc2ccccc2)ccc(C=O)c1"}, {"compound_id": 3458837, "pref_name": "4-((6-ETHOXYBENZO[D]THIAZOL-2-YLAMINO)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "ARZGXCWLSVQQFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O4S/c1-3-26-14-8-9-15-17(10-14)28-19(21-15)20-11-16-18(24)27-22-23(16)12-4-6-13(25-2)7-5-12/h4-10H,3,11H2,1-2H3,(H-,20,21,22,24)", "smiles": "CCOc1ccc2nc(NCc3c([O-])on[n+]3c4ccc(OC)cc4)sc2c1"}, {"compound_id": 3257623, "pref_name": "2,4-DICHLORO-3-OXOBUTYRYL CHLORIDE", "inchikey": "FLQXWQNUQVUSNB-UHFFFAOYSA-N", "inchi": "InChI=1/C4H3Cl3O2/c5-1-2(8)3(6)4(7)9/h3H,1H2", "smiles": "O=C(Cl)C(Cl)C(=O)CCl"}, {"compound_id": 3232336, "pref_name": "TERT-BUTYL L-ISOLEUCINATE", "inchikey": "DRWKBZREIMLHDX-MQWKRIRWSA-N", "inchi": "InChI=1/C10H21NO2/c1-6-7(2)8(11)9(12)13-10(3,4)5/h7-8H,6,11H2,1-5H3", "smiles": "O=C(OC(C)(C)C)C(N)C(C)CC"}, {"compound_id": 3242751, "pref_name": "4-HYDROXY-DL-TRYPTOPHAN", "inchikey": "QSHLMQDRPXXYEE-ZETCQYMHSA-N", "inchi": "InChI=1/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)", "smiles": "O=C(O)C(N)CC1=CNC=2C=CC=C(O)C21"}, {"compound_id": 3216959, "pref_name": "ISOBUTYL PIPERONYLATE", "inchikey": "NQAZSYLIZHQVQH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O4/c1-8(2)6-14-12(13)9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3", "smiles": "O=C(OCC(C)C)C1=CC=C2OCOC2=C1"}, {"compound_id": 3451007, "pref_name": "18-HYDROXYRYANODINE", "inchikey": "KIFLYJJBQSTPLB-CGKQUCRISA-N", "inchi": "InChI=1S/C25H35NO10/c1-12-7-8-20(30)18(3)11-21(31)19(4)22(32,13(2)10-27)17(35-16(29)14-6-5-9-26-14)23(18,33)25(19,34)24(20,36-21)15(12)28/h5-6,9,12-13,15,17,26-28,30-34H,7-8,10-11H2,1-4H3/t12-,13?,15+,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1", "smiles": "CC(CO)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)[C@@H](C)CC[C@]46O)[C@@]3(O)[C@]15C"}, {"compound_id": 3241689, "pref_name": "753-A-OH", "inchikey": "PTOONGKKGPZDRB-UHFFFAOYSA-N", "smiles": "CC(CC(C)(C)O)C1=C(C=CS1)NC(=O)C2=CN(C)N=C2C(F)(F)F"}, {"compound_id": 3255848, "pref_name": "5-AMINO-N-(2,6-DICHLORO-3-METHYLPHENYL)-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE", "inchikey": "JSWPGCUMLYJXKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2N5O2S/c1-4-2-3-5(10)7(6(4)11)16-19(17,18)9-13-8(12)14-15-9/h2-3,16H,1H3,(H3,12,13,14,15)", "smiles": "Cc1ccc(Cl)c(NS(=O)(=O)c2nc(N)n[nH]2)c1Cl"}, {"compound_id": 3230128, "pref_name": "2-ETHYLHEXYL-2-CYANO-3,3-DIPHENYLACRYLATE (OCTOCRYLENE)", "inchikey": "FMJSMJQBSVNSBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N"}, {"compound_id": 3433099, "pref_name": "1,3-BIS(3,4-DICHLOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "MDFAUKNIVKXJPQ-QHHAFSJGSA-N", "inchi": "InChI=1S/C15H8Cl4O/c16-11-4-1-9(7-13(11)18)2-6-15(20)10-3-5-12(17)14(19)8-10/h1-8H/b6-2+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc(Cl)c(Cl)c2)cc1Cl"}, {"compound_id": 3202888, "pref_name": "METHYL-3-MERCAPTOPROPIONAMIDE", "inchikey": "VYQTZFNKSHBQKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NOS/c1-5-4(6)2-3-7/h7H,2-3H2,1H3,(H,5,6)", "smiles": "CNC(=O)CCS"}, {"compound_id": 3199360, "pref_name": "P-TERT-BUTYL-2-METHYLCINNAMALDEHYDE", "inchikey": "CYWMBZBRXXZCFS-AATRIKPKSA-N", "inchi": "InChI=1/C14H18O/c1-11-10-13(14(2,3)4)8-7-12(11)6-5-9-15/h5-10H,1-4H3", "smiles": "O=CC=CC1=CC=C(C=C1C)C(C)(C)C"}, {"compound_id": 3195105, "pref_name": "10-UNDECENOIC ACID, 3,7-DIMETHYL-2,6-OCTADIENYL ESTER", "inchikey": "LUZKKLNTWSGPEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O2/c1-5-6-7-8-9-10-11-12-16-21(22)23-18-17-20(4)15-13-14-19(2)3/h5,14,17H,1,6-13,15-16,18H2,2-4H3/b20-17+", "smiles": "CC(=CCC/C(=C/COC(=O)CCCCCCCCC=C)/C)C"}, {"compound_id": 3458926, "pref_name": "2-AMINO-6-(4''-CHLOROPHENYLTHIO)-4-(2'-(PHENYLTHIO)QUINOLIN-3'-YL)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "IJNDJTCWPHIKFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16ClN5S2/c29-18-10-12-20(13-11-18)36-28-23(16-31)25(22(15-30)26(32)34-28)21-14-17-6-4-5-9-24(17)33-27(21)35-19-7-2-1-3-8-19/h1-14H,(H2,32,34)", "smiles": "Nc1nc(Sc2ccc(Cl)cc2)c(C#N)c(c3cc4ccccc4nc3Sc5ccccc5)c1C#N"}, {"compound_id": 3453445, "pref_name": "N-(4-CHLOROBENZYL)CINNAMAMIDE", "inchikey": "XIYOPZUQIZTXJD-DHZHZOJOSA-N", "inchi": "InChI=1S/C16H14ClNO/c17-15-9-6-14(7-10-15)12-18-16(19)11-8-13-4-2-1-3-5-13/h1-11H,12H2,(H,18,19)/b11-8+", "smiles": "Clc1ccc(CNC(=O)\\C=C\\c2ccccc2)cc1"}, {"compound_id": 3193688, "pref_name": "4-HEPTADECYLIDENE-3-TETRADECYLOXETAN-2-ONE", "inchikey": "QRCIXSNAFQIQSW-UHFFFAOYSA-N", "inchi": "InChI=1/C34H64O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-32(34(35)36-33)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3", "smiles": "O=C1OC(=CCCCCCCCCCCCCCCCC)C1CCCCCCCCCCCCCC"}, {"compound_id": 3224814, "pref_name": "2,3,4,4A,5,6,7,8-OCTAHYDRO-4,4A-DIMETHYL-6-(1-METHYLETHYLIDENE)-2-NAPHTHYL ACETATE", "inchikey": "OTKMURHLJITZEE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O2/c1-11(2)14-6-7-15-9-16(19-13(4)18)8-12(3)17(15,5)10-14/h9,12,16H,6-8,10H2,1-5H3", "smiles": "O=C(OC1C=C2CCC(=C(C)C)CC2(C)C(C)C1)C"}, {"compound_id": 3209047, "pref_name": "1-(6,6,9-TRIMETHYL-2-METHYLENECYCLOUNDECA-4,8-DIEN-1-YL)ETHAN-1-ONE", "inchikey": "YRFMWVJKSSLTAZ-RGVLGYCYSA-N", "inchi": "InChI=1/C17H26O/c1-13-8-9-16(15(3)18)14(2)7-6-11-17(4,5)12-10-13/h6,10-11,16H,2,7-9,12H2,1,3-5H3", "smiles": "O=C(C)C1C(=C)CC=CC(C)(C)CC=C(C)CC1"}, {"compound_id": 2321631, "pref_name": "THIAMYLAL", "inchikey": "XLOMZPUITCYLMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)", "smiles": "C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O"}, {"compound_id": 3231422, "pref_name": "4-METHYL-3-NITROANISOLE", "inchikey": "JBORNNNGTJSTLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3", "smiles": "COc1cc(c(C)cc1)[N+](=O)[O-]"}, {"compound_id": 3229536, "pref_name": "DIPROPYL HEXANEDIOATE", "inchikey": "NKOUWLLFHNBUDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3", "smiles": "CCCOC(=O)CCCCC(=O)OCCC"}, {"compound_id": 3210802, "pref_name": "1-(2,4,6-TRIHYDROXY-3,5-DIMETHYLPHENYL)ETHAN-1-ONE", "inchikey": "GIMGGNBXMNVHHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-4-8(12)5(2)10(14)7(6(3)11)9(4)13/h12-14H,1-3H3", "smiles": "CC(=O)c1c(O)c(C)c(O)c(C)c1O"}, {"compound_id": 3193184, "pref_name": "BIS(4-HYDROXYPHENYL)METHANE", "inchikey": "PXKLMJQFEQBVLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2", "smiles": "Oc1ccc(Cc2ccc(O)cc2)cc1"}, {"compound_id": 3430726, "pref_name": "1-(4-FLUOROPHENYL)-7-(4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "QYSCAVAIJFMZNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19FN4O7/c26-15-3-5-16(6-4-15)29-14-18(25(33)34)23(31)17-12-21(30(35)36)20(13-19(17)29)27-7-9-28(10-8-27)24(32)22-2-1-11-37-22/h1-6,11-14H,7-10H2,(H,33,34)", "smiles": "OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCN(CC4)C(=O)c5occc5)c(cc3C1=O)[N+](=O)[O-]"}, {"compound_id": 3458541, "pref_name": "1-(2-CHLOROETHOXY)-5-METHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "USXNXGXQMKYYPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN2O3S/c1-9-11(17)15-13(18)16(19-8-7-14)12(9)20-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,17,18)", "smiles": "CC1=C(Sc2ccccc2)N(OCCCl)C(=O)NC1=O"}, {"compound_id": 3200946, "pref_name": "ACEBURIC ACID", "inchikey": "GOVNVPJYMDJYSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-5(7)10-4-2-3-6(8)9/h2-4H2,1H3,(H,8,9)", "smiles": "CC(=O)OCCCC(O)=O"}, {"compound_id": 3201236, "pref_name": "BIS(PENTAERYTHRITOL)ADIPATE", "inchikey": "LVWCFYZOYGLJBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O10/c17-5-15(6-18,7-19)11-25-13(23)3-1-2-4-14(24)26-12-16(8-20,9-21)10-22/h17-22H,1-12H2", "smiles": "OCC(CO)(CO)COC(=O)CCCCC(=O)OCC(CO)(CO)CO"}, {"compound_id": 3239914, "pref_name": "METHYL 1-(3-CHLOROPYRIDIN-2-YL)-5-HYDROXY-3-(HYDROXYMETHYL)-4,5-DIHYDRO-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "BDGQITLQPABXNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClN3O4/c1-19-10(17)11(18)5-7(6-16)14-15(11)9-8(12)3-2-4-13-9/h2-4,16,18H,5-6H2,1H3", "smiles": "COC(=O)C1(O)CC(CO)=NN1c1ncccc1Cl"}, {"compound_id": 3200772, "pref_name": "TRISODIUM 7-[[4-CHLORO-6-[(3-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]METHYLAMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "MAFFMZVKVBQLTR-UHFFFAOYSA-K", "inchi": "InChI=1/C27H22ClN7O11S3.3Na/c1-35(27-31-25(28)30-26(32-27)29-15-4-3-5-18(12-15)47(37,38)39)16-6-8-19-14(10-16)11-22(49(43,44)45)23(24(19)36)34-33-20-9-7-17(46-2)13-21(20)48(40,41)42;;;/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].Clc2nc(Nc1cccc(c1)S([O-])(=O)=O)nc(n2)N(C)c4cc5cc(c(N=Nc3ccc(OC)cc3S([O-])(=O)=O)c(O)c5cc4)S([O-])(=O)=O"}, {"compound_id": 3218534, "pref_name": "BENZYL[4-[BIS[P-(DIMETHYLAMINO)PHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE]METHYLAMMONIUM CHLORIDE", "inchikey": "ZMJPCIAEJKVKMQ-UHFFFAOYSA-M", "inchi": "InChI=1/C31H34N3.ClH/c1-32(2)28-17-11-25(12-18-28)31(26-13-19-29(20-14-26)33(3)4)27-15-21-30(22-16-27)34(5)23-24-9-7-6-8-10-24;/h6-22H,23H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+](=C2C=CC(C=C2)=C(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N(C)C)C"}, {"compound_id": 3448196, "pref_name": "N-(4-CHLOROBENZYL)-4-(DIFLUOROMETHYL)-6-METHYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "JKYZNZGSOSLLRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClF2N4/c1-7-17-11(10(14)15)19-12(18-7)16-6-8-2-4-9(13)5-3-8/h2-5,10H,6H2,1H3,(H,16,17,18,19)", "smiles": "Cc1nc(NCc2ccc(Cl)cc2)nc(n1)C(F)F"}, {"compound_id": 3261381, "pref_name": ".ALPHA.,2,3,6-TETRACHLOROTOLUENE", "inchikey": "HOLOJLLLDKVVJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl4/c8-3-4-5(9)1-2-6(10)7(4)11/h1-2H,3H2", "smiles": "ClCc1c(Cl)ccc(Cl)c1Cl"}, {"compound_id": 2319601, "pref_name": "AQW051", "inchikey": "NPDLTEZXGWRMLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O/c1-14-2-4-15(5-3-14)18-7-6-17(12-20-18)22-19-13-21-10-8-16(19)9-11-21/h2-7,12,16,19H,8-11,13H2,1H3", "smiles": "Cc1ccc(-c2ccc(OC3CN4CCC3CC4)cn2)cc1"}, {"compound_id": 3246142, "pref_name": "7-AMINO-4-HYDROXY-3-[[2-SULPHO-4-[(4-SULPHOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "KJGZONUYPWSTFF-UHFFFAOYSA-N", "inchi": "InChI=1/C22H17N5O10S3/c23-13-1-7-17-12(9-13)10-20(40(35,36)37)21(22(17)28)27-26-18-8-4-15(11-19(18)39(32,33)34)25-24-14-2-5-16(6-3-14)38(29,30)31/h1-11,28H,23H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)", "smiles": "O=S(=O)(O)C1=CC=C(N=NC2=CC=C(N=NC=3C(O)=C4C=CC(N)=CC4=CC3S(=O)(=O)O)C(=C2)S(=O)(=O)O)C=C1"}, {"compound_id": 3239360, "pref_name": "1-(3,3-DIMETHYLCYCLOHEXYL)ETHAN-1-ONE", "inchikey": "DXIWBWIDAYBUDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8(11)9-5-4-6-10(2,3)7-9/h9H,4-7H2,1-3H3", "smiles": "CC(=O)C1CCCC(C)(C)C1"}, {"compound_id": 3451449, "pref_name": "N-ISOBUTYL-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "HLLRMVZFMTZRCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3S/c1-11(2)10-15-14(18)17-9-8-13(16-17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,15,18)", "smiles": "CC(C)CNC(=S)N1CCC(=N1)c2ccccc2"}, {"compound_id": 3435834, "pref_name": "3-CHROMENO[4,3-C]PYRAZOL-4(1H)-ONE", "inchikey": "URTIIVJYDYLECS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2O2/c13-10-7-5-11-12-9(7)6-3-1-2-4-8(6)14-10/h1-5H,(H,11,12)", "smiles": "O=C1Oc2ccccc2c3[nH]ncc13"}, {"compound_id": 3228881, "pref_name": "2,4,6-TRIBROMOPHENOL", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H", "smiles": "Oc1c(Br)cc(Br)cc1Br"}, {"compound_id": 3229523, "pref_name": "1-BROMO-2,4-DICHLOROBENZENE", "inchikey": "ISHYFWKKWKXXPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrCl2/c7-5-2-1-4(8)3-6(5)9/h1-3H", "smiles": "Clc1cc(Cl)c(Br)cc1"}, {"compound_id": 3199229, "pref_name": "ETHYL (R)-N-(1-PHENYLETHYL)GLYCINATE", "inchikey": "NFYBPTIJJCODFR-SNVBAGLBSA-N", "inchi": "InChI=1S/C12H17NO2/c1-3-15-12(14)9-13-10(2)11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3/t10-/m1/s1", "smiles": "CCOC(=O)CN[C@H](C)c1ccccc1"}, {"compound_id": 3199000, "pref_name": "1-(2-HYDROXY-5-TERT-NONYLPHENYL)ETHAN-1-ONE", "inchikey": "UNHBYIOMUOBEIM-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O2/c1-11(18)14-10-13(8-9-15(14)19)17(6,7)12(2)16(3,4)5/h8-10,12,19H,1-7H3", "smiles": "O=C(C1=CC(=CC=C1O)C(C)(C)C(C)C(C)(C)C)C"}, {"compound_id": 3221369, "pref_name": "2-CHLORO-1-METHOXYETHANOL", "inchikey": "WDKOEMMQZYRXJH-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7ClO2/c1-6-3(5)2-4/h3,5H,2H2,1H3", "smiles": "ClCC(O)OC"}, {"compound_id": 3244105, "pref_name": "BICYCLO[2.2.1]HEPT-2-YL ACETATE", "inchikey": "YXNICIBZSREEPY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3", "smiles": "O=C(OC1CC2CCC1C2)C"}, {"compound_id": 2127625, "pref_name": "ONVANSERTIB", "inchikey": "QHLVBNKYJGBCQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)", "smiles": "CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1"}, {"compound_id": 3197949, "pref_name": "(2S,3S,4S,5R)-6-[2-(3,4-DIMETHOXYPHENYL)-3-HYDROXY-4-OXOCHROMEN-7-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "STGBANHLMLBDFU-FRMANSKWSA-N", "inchi": "InChI=1S/C23H22O12/c1-31-12-6-3-9(7-14(12)32-2)20-17(26)15(24)11-5-4-10(8-13(11)34-20)33-23-19(28)16(25)18(27)21(35-23)22(29)30/h3-8,16,18-19,21,23,25-28H,1-2H3,(H,29,30)/t16-,18-,19+,21-,23?/m0/s1", "smiles": "COc1ccc(cc1OC)c1c(c(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3243183, "pref_name": "2-[[1-(BENZYL)-4-PIPERIDYL]AMINO]BUTYRAMIDE", "inchikey": "LQPQEIAICVVOIT-UHFFFAOYSA-N", "inchi": "InChI=1/C16H25N3O/c1-2-15(16(17)20)18-14-8-10-19(11-9-14)12-13-6-4-3-5-7-13/h3-7,14-15,18H,2,8-12H2,1H3,(H2,17,20)", "smiles": "O=C(N)C(NC1CCN(CC=2C=CC=CC2)CC1)CC"}, {"compound_id": 3236773, "pref_name": "2-HYDROXYPROPYL 5-OXO-L-PROLINATE", "inchikey": "CSLLYODGQWBRHX-GDVGLLTNSA-N", "inchi": "InChI=1/C8H13NO4/c1-5(10)4-13-8(12)6-2-3-7(11)9-6/h5-6,10H,2-4H2,1H3,(H,9,11)", "smiles": "O=C1NC(C(=O)OCC(O)C)CC1"}, {"compound_id": 3457070, "pref_name": "6-(TERT-BUTYLSULFONYL)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "KYWMENVFXUVHNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO5S2/c1-10(2,3)18(14,15)9-7-5-6-8(11-9)16-17(4,12)13/h5-7H,1-4H3", "smiles": "CC(C)(C)S(=O)(=O)c1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3247352, "pref_name": "5-CHLORO-6-METHYL-3-(TETRAHYDRO-2H-PYRAN-2-YL)URACIL", "inchikey": "UWOPKGUIQOULAE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13ClN2O3/c1-6-8(11)9(14)13(10(15)12-6)7-4-2-3-5-16-7/h7H,2-5H2,1H3,(H,12,15)", "smiles": "O=C1NC(=C(Cl)C(=O)N1C2OCCCC2)C"}, {"compound_id": 3436809, "pref_name": "4-[2-(1H-INDOL-3-YL)ETHYL]-5-(4-METHYLBENZYL)-2-[(5-SULFANYL-1,3,4-OXADIAZOL-2-YL)METHYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "PTEXBLZFUSLKDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N6O2S/c1-15-6-8-16(9-7-15)12-20-27-29(14-21-25-26-22(32)31-21)23(30)28(20)11-10-17-13-24-19-5-3-2-4-18(17)19/h2-9,13,24H,10-12,14H2,1H3,(H,26,32)", "smiles": "Cc1ccc(CC2=NN(Cc3oc(S)nn3)C(=O)N2CCc4c[nH]c5ccccc45)cc1"}, {"compound_id": 3457152, "pref_name": "3,4-DICHLORO-N-(4-CYANOPHENYL)BENZENESULFONAMIDE", "inchikey": "PKXLXIFWAKXROC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2N2O2S/c14-12-6-5-11(7-13(12)15)20(18,19)17-10-3-1-9(8-16)2-4-10/h1-7,17H", "smiles": "Clc1ccc(cc1Cl)S(=O)(=O)Nc2ccc(cc2)C#N"}, {"compound_id": 3243286, "pref_name": "2-[(2,3-DIHYDRO-1,3-DIOXO-1H-ISOINDOL-5-YL)AZO]-N-(2,4-DIMETHYLPHENYL)-3-OXOBUTANAMIDE", "inchikey": "GJGFLTAKFLXPES-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4O4/c1-10-4-7-16(11(2)8-10)21-20(28)17(12(3)25)24-23-13-5-6-14-15(9-13)19(27)22-18(14)26/h4-9,17H,1-3H3,(H,21,28)(H,22,26,27)", "smiles": "CC(=O)C(N=Nc1ccc2C(=O)NC(=O)c2c1)C(=O)Nc1ccc(C)cc1C"}, {"compound_id": 3450106, "pref_name": "1-(2-BUTOXYETHOXY)-4-(PENTAN-3-YLOXY)BENZENE", "inchikey": "XPNCXPSNYPZARP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O3/c1-4-7-12-18-13-14-19-16-8-10-17(11-9-16)20-15(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3", "smiles": "CCCCOCCOc1ccc(OC(CC)CC)cc1"}, {"compound_id": 3215196, "pref_name": "DISODIUM 1,1-BIS(CARBOXYMETHYL)-4,5-DIHYDRO-2-UNDECYL-1-H-IMIDAZOLIUM HYDROXIDE", "inchikey": "SEAVNOFVIWXRIU-UHFFFAOYSA-O", "inchi": "InChI=1S/C18H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-16-19-12-13-20(16,14-17(21)22)15-18(23)24/h2-15H2,1H3,(H-,21,22,23,24)/p+1", "smiles": "[OH-].[Na+].[Na+].CCCCCCCCCCCC1=NCC[N+]1(CC([O-])=O)CC([O-])=O"}, {"compound_id": 3246546, "pref_name": "2-ETHYL-M-CRESOL", "inchikey": "OCKYMBMCPOAFLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-3-8-7(2)5-4-6-9(8)10/h4-6,10H,3H2,1-2H3", "smiles": "CCc1c(O)cccc1C"}, {"compound_id": 3239719, "pref_name": "17-HYDROXY-1 ALPHA,2 ALPHA-METHYLENE-4,6-PREGNADIENE-3,20-DIONE", "inchikey": "HEQOAVAMLQHQHC-BCJMKXOLSA-N", "inchi": "InChI=1S/C22H28O3/c1-12(23)22(25)9-7-16-14-5-4-13-10-19(24)15-11-18(15)21(13,3)17(14)6-8-20(16,22)2/h4-5,10,14-18,25H,6-9,11H2,1-3H3/t14-,15+,16-,17-,18-,20-,21-,22-/m0/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3252268, "pref_name": "HEXAETHYLDIPLUMBANE", "inchikey": "DTTVFKVGEOETRX-UHFFFAOYSA-N", "inchi": "InChI=1/6C2H5.2Pb/c6*1-2;;/h6*1H2,2H3;;/rC12H30Pb2/c1-7-13(8-2,9-3)14(10-4,11-5)12-6/h7-12H2,1-6H3", "smiles": "CC[Pb](CC)(CC)[Pb](CC)(CC)CC"}, {"compound_id": 3238219, "pref_name": "1,4-BENZENEDIAMINE, N-(1-METHYLETHYL)-", "inchikey": "YFZNTUOMAQXCQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,10H2,1-2H3", "smiles": "CC(C)Nc1ccc(N)cc1"}, {"compound_id": 3198613, "pref_name": "2-BROMO-4,6-DICHLOROPHENOL", "inchikey": "FRPHJINKMDMSPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrCl2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H", "smiles": "Oc1c(Cl)cc(Cl)cc1Br"}, {"compound_id": 3452619, "pref_name": "N'-(1-(PYRIDINE-2-YL)ETHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "HGHOEVSIRKXDLG-OMCISZLKSA-N", "inchi": "InChI=1S/C11H8F3N5OS/c1-6(7-4-2-3-5-15-7)16-18-10(20)8-9(11(12,13)14)17-19-21-8/h2-5H,1H3,(H,18,20)/b16-6+", "smiles": "C\\C(=N/NC(=O)c1snnc1C(F)(F)F)\\c2ccccn2"}, {"compound_id": 3249381, "pref_name": "1,4-DICHLOROBUTAN-2-ONE", "inchikey": "UDNZDMGFDFBONM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl2O/c5-2-1-4(7)3-6/h1-3H2", "smiles": "ClCCC(=O)CCl"}, {"compound_id": 3225935, "pref_name": "HEXYL GLYCIDYL ETHER", "inchikey": "JPEGUDKOYOIOOP-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H18O2/c1-2-3-4-5-6-10-7-9-8-11-9/h9H,2-8H2,1H3/t9-/m0/s1", "smiles": "CCCCCCOCC1CO1"}, {"compound_id": 3233521, "pref_name": "METHYL (ISOBUTYL)CARBAMATE", "inchikey": "XHNVYMUDGCGQLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c1-5(2)4-7-6(8)9-3/h5H,4H2,1-3H3,(H,7,8)", "smiles": "COC(=O)NCC(C)C"}, {"compound_id": 3434552, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-1-(2-FLUOROPHENYL)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "NUGUFXLWSQGRNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26F2N4O2S/c1-15-12-13-18(14-21(15)27)31(25(33)22-16(2)34-30-29-22)23(19-10-6-7-11-20(19)26)24(32)28-17-8-4-3-5-9-17/h6-7,10-14,17,23H,3-5,8-9H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccccc3F)C(=O)c4nnsc4C"}, {"compound_id": 3247332, "pref_name": "NEOPENTYL GLYCOL DIMETHYLSULFATE", "inchikey": "MBBDNGMNEVIICT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O6S2/c1-7(2,5-12-14(3,8)9)6-13-15(4,10)11/h5-6H2,1-4H3", "smiles": "CC(C)(CO[S](C)(=O)=O)CO[S](C)(=O)=O"}, {"compound_id": 2125482, "pref_name": "TOLAZAMIDE", "inchikey": "OUDSBRTVNLOZBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)", "smiles": "Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1"}, {"compound_id": 3241381, "pref_name": "\u00df-METHOXY-2-NITROPHENETOLE", "inchikey": "DJTJGNJDSIOAOS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO4/c1-13-6-7-14-9-5-3-2-4-8(9)10(11)12/h2-5H,6-7H2,1H3", "smiles": "O=[N+]([O-])C=1C=CC=CC1OCCOC"}, {"compound_id": 3239431, "pref_name": "HEXADECA-7,11-DIYNYL ACETATE", "inchikey": "OJBBVRWULKDROR-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-5,8-9,12-17H2,1-2H3", "smiles": "O=C(OCCCCCCC#CCCC#CCCCC)C"}, {"compound_id": 3206781, "pref_name": "HYDROCYANIC ACID-D", "inchikey": "LELOWRISYMNNSU-MICDWDOJSA-N", "inchi": "InChI=1S/CHN/c1-2/h1H/i1D", "smiles": "[2H]C#N"}, {"compound_id": 3449663, "pref_name": "FUROPLOCAMIOID C", "inchikey": "KUMNGEFTSKDDEM-UYDRKTNISA-N", "inchi": "InChI=1S/C10H14Br2Cl2O2/c1-9(12,5-13)8-3-7(15)10(2,16-8)6(14)4-11/h4,7-8,15H,3,5H2,1-2H3/b6-4-/t7-,8-,9?,10-/m0/s1", "smiles": "CC(Br)(CCl)[C@@H]1C[C@H](O)[C@@](C)(O1)\\C(=C\\Br)\\Cl"}, {"compound_id": 3232953, "pref_name": "4-CHLORO-2-NITROANILINE", "inchikey": "PBGKNXWGYQPUJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2", "smiles": "Nc1ccc(Cl)cc1N(=O)=O"}, {"compound_id": 2124996, "pref_name": "PIROXICAM", "inchikey": "QYSPLQLAKJAUJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)", "smiles": "CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O"}, {"compound_id": 3202952, "pref_name": "TETRADECANOIC ACID, 4-NITROPHENYL ESTER", "inchikey": "ZBBNFJIVAHGZKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(22)25-19-16-14-18(15-17-19)21(23)24/h14-17H,2-13H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3221571, "pref_name": "ACETAMIDE, N-[2-[(2,6-DICYANO-4-NITROPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]-", "inchikey": "LEGWLJGBFZBZSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N7O3/c1-4-26(5-2)16-6-7-18(19(10-16)23-13(3)28)24-25-20-14(11-21)8-17(27(29)30)9-15(20)12-22/h6-10H,4-5H2,1-3H3,(H,23,28)/b25-24+", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])C#N"}, {"compound_id": 3253150, "pref_name": "4-CHLORO-6-(2-CHLOROPHENOXY)-5-FLUOROPYRIMIDINE", "inchikey": "RGBIKVOIODUDLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5Cl2FN2O/c11-6-3-1-2-4-7(6)16-10-8(13)9(12)14-5-15-10/h1-5H", "smiles": "Fc1c(Cl)ncnc1Oc1ccccc1Cl"}, {"compound_id": 3251329, "pref_name": "CIS-4,5-DIHYDRO-2,4,5-TRIMETHYLOXAZOLE", "inchikey": "AOCHNXXMYIQWEH-CRCLSJGQSA-N", "inchi": "InChI=1/C6H11NO/c1-4-5(2)8-6(3)7-4/h4-5H,1-3H3", "smiles": "N1=C(OC(C)C1C)C"}, {"compound_id": 2320863, "pref_name": "OGLUFANIDE", "inchikey": "LLEUXCDZPQOJMY-AAEUAGOBSA-N", "inchi": "InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1", "smiles": "N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O"}, {"compound_id": 3438021, "pref_name": "2-(3-METHYLBENZYLTHIO)-6-OXO-4-M-TOLYL-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "MCPUEBHULNCREA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3OS/c1-13-5-3-7-15(9-13)12-25-20-22-18(17(11-21)19(24)23-20)16-8-4-6-14(2)10-16/h3-10H,12H2,1-2H3,(H,22,23,24)", "smiles": "Cc1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3cccc(C)c3)c1"}, {"compound_id": 3204962, "pref_name": "PENTASODIUM 5-[[4-[[4-[[4-[[4-[(3-CARBOXYLATO-4-HYDROXYPHENYL)AZO]SULPHONATO-1-NAPHTHYL]AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]SULPHONATO-1-NAPHTHYL]AZO]SALICYLATE", "inchikey": "UDARGQXMDNKKQG-UHFFFAOYSA-I", "inchi": "InChI=1/C46H31N9O15S3.5Na/c56-38-17-14-26(19-33(38)45(58)59)49-52-36-22-41(72(65,66)67)43(31-7-3-1-5-29(31)36)54-48-25-11-9-24(10-12-25)47-35-16-13-28(21-40(35)71(62,63)64)50-53-37-23-42(73(68,69)70)44(32-8-4-2-6-30(32)37)55-51-27-15-18-39(57)34(20-27)46(60)61;;;;;/h1-23,47,56-57H,(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC(=C(N=NC3=CC=C(C=C3)NC4=CC=C(N=NC5=CC(=C(N=NC6=CC=C(O)C(=C6)C(=O)[O-])C=7C=CC=CC57)S(=O)(=O)[O-])C=C4S(=O)(=O)[O-])C=8C=CC=CC28)S(=O)(=O)[O-])=CC=C1O"}, {"compound_id": 3207279, "pref_name": "1,3,4-THIADIAZOLE, 2,5-BIS(OCTYLDITHIO)-", "inchikey": "ZFOMEJJNWNWWIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34N2S5/c1-3-5-7-9-11-13-15-21-24-17-19-20-18(23-17)25-22-16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCSSc1nnc(SSCCCCCCCC)s1"}, {"compound_id": 3454824, "pref_name": "METHYL 4-METHOXY-5,5-DIMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLATE", "inchikey": 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"InChI=1/C8H19O2PS2/c1-5-7(3)9-11(12,13)10-8(4)6-2/h7-8H,5-6H2,1-4H3,(H,12,13)", "smiles": "S=P(S)(OC(C)CC)OC(C)CC"}, {"compound_id": 3456750, "pref_name": "ETHYL 2-(6-CHLORO-3-(4-CHLOROPHENYL)-3,4-DIHYDRO-2-(1H-1,2,4-TRIAZOL-1-YL)QUINAZOLIN-4-YL)ACETATE", "inchikey": "FMEABQWGBSQRRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17Cl2N5O/c1-2-16(28)10-19-17-9-14(22)5-8-18(17)25-20(26-12-23-11-24-26)27(19)15-6-3-13(21)4-7-15/h3-9,11-12,19H,2,10H2,1H3", "smiles": "CCC(=O)CC1N(C(=Nc2ccc(Cl)cc12)n3cncn3)c4ccc(Cl)cc4"}, {"compound_id": 3250344, "pref_name": "N,N''-(METHYL-M-PHENYLENE)BIS[N',N'-DIMETHYLUREA]", "inchikey": "NEVYNAFJLYYHPR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20N4O2/c1-9-10(14-12(18)16(2)3)7-6-8-11(9)15-13(19)17(4)5/h6-8H,1-5H3,(H,14,18)(H,15,19)", "smiles": "O=C(NC1=CC=CC(NC(=O)N(C)C)=C1C)N(C)C"}, {"compound_id": 3250100, "pref_name": "1,4-DICHLORODIBENZOFURAN", "inchikey": "VHQCMZLPHWGUDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O/c13-8-5-6-9(14)12-11(8)7-3-1-2-4-10(7)15-12/h1-6H", 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"2-(4-(2-AMINO-6-(4-FLUOROPHENYL)PYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE5,5-DIOXIDE", "inchikey": "VPLBVNLSXHSCEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21FN6O2S/c1-16-26-25(21-5-3-4-6-24(21)37(35,36)33(26)2)32-34(16)20-13-9-18(10-14-20)23-15-22(30-27(29)31-23)17-7-11-19(28)12-8-17/h3-15H,1-2H3,(H2,29,30,31)", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)c5cc(nc(N)n5)c6ccc(F)cc6"}, {"compound_id": 3198231, "pref_name": "METHALLYL ALCOHOL", "inchikey": "BYDRTKVGBRTTIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3", "smiles": "CC(=C)CO"}, {"compound_id": 3248842, "pref_name": "NONYL LAURATE", "inchikey": "LZFVXMOMDUCLJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O2/c1-3-5-7-9-11-12-13-15-17-19-21(22)23-20-18-16-14-10-8-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCCCCCCCCC"}, {"compound_id": 3453462, "pref_name": "ETHYL 3-(2,4-DICHLOROPHENYL)ACRYLATE", "inchikey": "LNURJQJBCBYMGG-GQCTYLIASA-N", "inchi": "InChI=1S/C11H10Cl2O2/c1-2-15-11(14)6-4-8-3-5-9(12)7-10(8)13/h3-7H,2H2,1H3/b6-4+", "smiles": "CCOC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3246886, "pref_name": "NIFURALIDE", "inchikey": "UUGHEQVMJNLLRM-ZJTAUWHLSA-N", "inchi": "InChI=1S/C14H13N5O4S/c1-2-7-15-14-17-11(9-24-14)13(20)18-16-8-3-4-10-5-6-12(23-10)19(21)22/h2-6,9H,1,7-8H2,(H,15,17)/b4-3?,18-16+", "smiles": "[O-][N+](=O)c1oc(/C=C/C=N/NC(=O)c2csc(NCC=C)n2)cc1"}, {"compound_id": 3438444, "pref_name": "(E)-3-(2,4-DICHLOROPHENYL)-1-(2-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "BPYVYBKYFSXRCH-SOFGYWHQSA-N", "inchi": "InChI=1S/C15H10Cl2O2/c16-11-7-5-10(13(17)9-11)6-8-15(19)12-3-1-2-4-14(12)18/h1-9,18H/b8-6+", "smiles": "Oc1ccccc1C(=O)\\C=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3259056, "pref_name": "6-DECYL 1-OCTYL 2,4,4-TRIMETHYLADIPATE", "inchikey": "XFIZFSOWVUXQHE-UHFFFAOYSA-N", "inchi": "InChI=1/C27H52O4/c1-6-8-10-12-14-15-17-18-20-30-25(28)23-27(4,5)22-24(3)26(29)31-21-19-16-13-11-9-7-2/h24H,6-23H2,1-5H3", "smiles": "O=C(OCCCCCCCCCC)CC(C)(C)CC(C(=O)OCCCCCCCC)C"}, {"compound_id": 3207931, "pref_name": "SPIROTETRAMAT-MONOHYDROXY", "inchikey": "HPQGJNTUXNUIDL-RMVSHPHESA-N", "inchi": "InChI=1S/C18H25NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,15-16,20H,6-9H2,1-3H3,(H,19,21)/t13-,15?,16?,18+", "smiles": "Cc3cc(C2C(=O)N[C@@]1(CC[C@@H](CC1)OC)C2O)c(C)cc3"}, {"compound_id": 3193230, "pref_name": "N3,N4-DIMETHYL-L-ARGININE", "inchikey": "HVPFXCBJHIIJGS-LURJTMIESA-N", "inchi": "InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1", "smiles": "CNC(=NC)NCCC[C@@H](C(=O)O)N"}, {"compound_id": 3450855, "pref_name": "4-CHLORO-1-METHYL-3-PROPYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WLODEAJUNAPUCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClF3N5OS/c1-3-4-5-6(12)7(20(2)19-5)8(21)16-10-18-17-9(22-10)11(13,14)15/h3-4H2,1-2H3,(H,16,18,21)", "smiles": "CCCc1nn(C)c(C(=O)Nc2nnc(s2)C(F)(F)F)c1Cl"}, {"compound_id": 3200905, "pref_name": "SODIUM 1,4-BIS(1-ISOBUTYL-3-METHYLBUTYL) SULPHONATOSUCCINATE", "inchikey": "JFVJDRMZGMJXCL-UHFFFAOYSA-M", "inchi": "InChI=1/C22H42O7S.Na/c1-14(2)9-18(10-15(3)4)28-21(23)13-20(30(25,26)27)22(24)29-19(11-16(5)6)12-17(7)8;/h14-20H,9-13H2,1-8H3,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=C(OC(CC(C)C)CC(C)C)CC(C(=O)OC(CC(C)C)CC(C)C)S(=O)(=O)[O-]"}, {"compound_id": 3244398, "pref_name": "DEMEXIPTILINE", "inchikey": "SEDQWOMFMIJKCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3", "smiles": "CNCCON=c1c2ccccc2ccc2ccccc12"}, {"compound_id": 3199735, "pref_name": "4-CHLORO-2-PHENYLQUINAZOLINE", "inchikey": "OBHKONRNYCDRKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClN2/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h1-9H", "smiles": "Clc1c2ccccc2nc(n1)c1ccccc1"}, {"compound_id": 3207999, "pref_name": "4-ETHOXY-3-METHOXYPHENETHYL ALCOHOL", "inchikey": "XYPMGJKFSRTMFY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O3/c1-3-14-10-5-4-9(6-7-12)8-11(10)13-2/h4-5,8,12H,3,6-7H2,1-2H3", "smiles": "OCCC1=CC=C(OCC)C(OC)=C1"}, {"compound_id": 3428952, "pref_name": "MYOSMINE", "inchikey": "DPNGWXJMIILTBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2", "smiles": "C1CN=C(C1)c2cccnc2"}, {"compound_id": 3458684, "pref_name": "5-IODO-2-(THIOPHENE-2-CARBOXAMIDO)BENZOIC ACID", "inchikey": "NYVAFWDQEJYTHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8INO3S/c13-7-3-4-9(8(6-7)12(16)17)14-11(15)10-2-1-5-18-10/h1-6H,(H,14,15)(H,16,17)", "smiles": "OC(=O)c1cc(I)ccc1NC(=O)c2cccs2"}, {"compound_id": 3220555, "pref_name": "2-(PARA-CHLOROPHENYL)GLYCINEAMIDE", "inchikey": "KYSWRPGOPMCGMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN2O/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H2,11,12)", "smiles": "NC(C(N)=O)c1ccc(Cl)cc1"}, {"compound_id": 3253266, "pref_name": "THYMOLPHTHALEIN", "inchikey": "LDKDGDIWEUUXSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3", "smiles": "CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O"}, {"compound_id": 3450803, "pref_name": "2-(2-CHLORO-6-ISOPROPYL-3-METHYL-PHENOXY)-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "NBZLXFQTSZAXJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClO3PS/c1-11(2)14-9-8-12(3)16(18)17(14)21-22(23)19-10-13-6-4-5-7-15(13)20-22/h4-9,11H,10H2,1-3H3", "smiles": "CC(C)c1ccc(C)c(Cl)c1OP2(=S)OCc3ccccc3O2"}, {"compound_id": 3455527, "pref_name": "3-(4-(4-METHOXYBENZYLIDENE)-3,4-DIHYDRO-2H-PYRROL-5-YL)PYRIDINE", "inchikey": "CPVDWMTVTSRPML-SDNWHVSQSA-N", "inchi": "InChI=1S/C17H16N2O/c1-20-16-6-4-13(5-7-16)11-14-8-10-19-17(14)15-3-2-9-18-12-15/h2-7,9,11-12H,8,10H2,1H3/b14-11+", "smiles": "COc1ccc(\\C=C\\2/CCN=C2c3cccnc3)cc1"}, {"compound_id": 3256138, "pref_name": "ANILINE, P-(PHENYLTHIO)- (6CI,7CI,8CI)", "inchikey": "TZQVSGOOKNNDFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NS/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2", "smiles": "Nc1ccc(Sc2ccccc2)cc1"}, {"compound_id": 3207455, "pref_name": "SPA-14DC", "inchikey": "YFULOBRNUUGPCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34O7S/c23-21(24)12-8-3-1-2-6-10-18(11-7-4-5-9-13-22(25)26)19-14-16-20(17-15-19)30(27,28)29/h14-18H,1-13H2,(H,23,24)(H,25,26)(H,27,28,29)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCCCCCC(=O)O)CCCCCCC(=O)O"}, {"compound_id": 3196547, "pref_name": "SODIUM 5-FORMYLFURAN-2-SULPHONATE", "inchikey": "ZTJAVDOZUQPVAV-UHFFFAOYSA-M", "inchi": "InChI=1/C5H4O5S.Na/c6-3-4-1-2-5(10-4)11(7,8)9;/h1-3H,(H,7,8,9);/q;+1/p-1", "smiles": "[Na+].O=CC=1OC(=CC1)S(=O)(=O)[O-]"}, {"compound_id": 3201943, "pref_name": "2-CHLORO-A,A,A-TRIFLUORO-5-NITROTOLUENE", "inchikey": "HQROXDLWVGFPDE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H", "smiles": "O=[N+]([O-])C1=CC=C(Cl)C(=C1)C(F)(F)F"}, 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"InChI=1S/C27H34O9/c1-24(2)19(18(29)21(30)34-5)26(4)15-6-8-25(3)16(14(15)11-27(33,22(24)31)23(26)32)10-17(28)36-20(25)13-7-9-35-12-13/h7,9,11-12,15-16,18-20,22,29,31,33H,6,8,10H2,1-5H3/t15-,16-,18+,19-,20-,22-,25+,26+,27+/m0/s1", "smiles": "COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](O)[C@]2(O)C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c5cocc5)[C@@]1(C)C2=O"}, {"compound_id": 3459775, "pref_name": "BIPHENYL-4-YL 1-PHENYL-3-(THIOPHEN-3-YL)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "OJABYVJTIDIQJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18N2O2S/c29-26(30-23-13-11-20(12-14-23)19-7-3-1-4-8-19)24-17-28(22-9-5-2-6-10-22)27-25(24)21-15-16-31-18-21/h1-18H", "smiles": "O=C(Oc1ccc(cc1)c2ccccc2)c3cn(nc3c4ccsc4)c5ccccc5"}, {"compound_id": 3433184, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(P-TOLYLOXY)ACETATE", "inchikey": "JPNJWFGAOCLRPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19O6P/c1-10-5-7-12(8-6-10)18-9-13(14)19-11(2)20(15,16-3)17-4/h5-8,11H,9H2,1-4H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1ccc(C)cc1"}, {"compound_id": 3441351, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(3,5-DIMETHYLPHENYL)-1,3,4-OXADIAZOL-2-YL)METHYLTHIO)PYRIDAZIN-3(2H)-ONE", "inchikey": "PDTDYYCXACRTLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4O2S/c1-11-6-12(2)8-13(7-11)17-23-22-15(26-17)10-27-14-9-21-24(19(3,4)5)18(25)16(14)20/h6-9H,10H2,1-5H3", "smiles": "Cc1cc(C)cc(c1)c2oc(CSC3=C(Cl)C(=O)N(N=C3)C(C)(C)C)nn2"}, {"compound_id": 3241919, "pref_name": "SODIUM 2-[4-[[2,4-DIHYDROXY-3-(PHENYLAZO)PHENYL]AZO]PHENYL]-6-METHYLBENZOTHIAZOLE-7-SULPHONATE", "inchikey": "NMUAUWWRCYGMKC-UHFFFAOYSA-M", "inchi": "InChI=1/C26H19N5O5S2.Na/c1-15-7-12-20-24(25(15)38(34,35)36)37-26(27-20)16-8-10-18(11-9-16)28-30-19-13-14-21(32)22(23(19)33)31-29-17-5-3-2-4-6-17;/h2-14,32-33H,1H3,(H,34,35,36);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=2SC(=NC2C=CC1C)C3=CC=C(N=NC4=CC=C(O)C(N=NC=5C=CC=CC5)=C4O)C=C3"}, {"compound_id": 3254104, "pref_name": "DIPHENYL [CARBONYLBIS(IMINO-4,1-PHENYLENEMETHYLENE-4,1-PHENYLENE)]BISCARBAMATE", "inchikey": "BYBZVHGGXGVFIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C41H34N4O5/c46-39(42-33-19-11-29(12-20-33)27-31-15-23-35(24-16-31)44-40(47)49-37-7-3-1-4-8-37)43-34-21-13-30(14-22-34)28-32-17-25-36(26-18-32)45-41(48)50-38-9-5-2-6-10-38/h1-26H,27-28H2,(H,44,47)(H,45,48)(H2,42,43,46)", "smiles": "O=C(OC=1C=CC=CC1)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)NC4=CC=C(C=C4)CC5=CC=C(C=C5)NC(=O)OC=6C=CC=CC6"}, {"compound_id": 3447935, "pref_name": "N-BUTYRYL-3-CHLORO-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1,4-DIMETHYL-1H-PYRROLE-2-CARBOXAMIDE", "inchikey": "NUYSZKSZEGVLKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33ClN2O4/c1-6-8-21(28)27(24(29)23-22(25)18(4)16-26(23)5)12-14-31-20-10-9-19(15-17(20)3)11-13-30-7-2/h9-10,15-16H,6-8,11-14H2,1-5H3", "smiles": "CCCC(=O)N(CCOc1ccc(CCOCC)cc1C)C(=O)c2c(Cl)c(C)cn2C"}, {"compound_id": 3231102, "pref_name": "5-AMINO-1-(2,3,4-TRICHLOROPHENYL)-1H-PYRAZOLE-4-CARBONITRILE", "inchikey": "DBFMKRVPJIOMHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H5Cl3N4/c11-6-1-2-7(9(13)8(6)12)17-10(15)5(3-14)4-16-17/h1-2,4H,15H2", "smiles": "N#CC=1C=NN(C1N)C2=CC=C(Cl)C(Cl)=C2Cl"}, {"compound_id": 3434158, "pref_name": "[(6-CHLORO-3-PYRIDYL)METHYL-METHYL-OXO-6-SULFANYLIDENE]CYANAMIDE", "inchikey": "OKMHCWLJUURWRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClN3OS/c1-14(13,12-6-10)5-7-2-3-8(9)11-4-7/h2-4H,5H2,1H3", "smiles": "CS(=O)(=NC#N)Cc1ccc(Cl)nc1"}, {"compound_id": 3426973, "pref_name": "5-((E)-6,6-DIMETHYL-HEPT-2-EN-4-YNYLAMINO)-3,4-DIHYDRO-1H-QUINOLIN-2-ONE ", "inchikey": "WJIWZINPWRBGKM-GQCTYLIASA-N", "inchi": "InChI=1S/C18H22N2O/c1-18(2,3)12-5-4-6-13-19-15-8-7-9-16-14(15)10-11-17(21)20-16/h4,6-9,19H,10-11,13H2,1-3H3,(H,20,21)/b6-4+", "smiles": "CC(C)(C)C#C\\C=C\\CNc1cccc2NC(=O)CCc12"}, {"compound_id": 3232082, "pref_name": "C12 ALCOHOL, PREDOMINATELY LINEAR 22 EO", "inchikey": "HMCSDPFPOSXLJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H114O23/c1-2-3-4-5-6-7-8-9-10-11-13-58-15-17-60-19-21-62-23-25-64-27-29-66-31-33-68-35-37-70-39-41-72-43-45-74-47-49-76-51-53-78-55-56-79-54-52-77-50-48-75-46-44-73-42-40-71-38-36-69-34-32-67-30-28-65-26-24-63-22-20-61-18-16-59-14-12-57/h57H,2-56H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3459700, "pref_name": "N'-(3-CHLOROBENZYLIDENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "OMBVOYLMWAWERW-RPPGKUMJSA-N", "inchi": "InChI=1S/C20H14ClF3N4O/c21-15-6-1-4-13(10-15)12-26-28-19(29)17-8-3-9-25-18(17)27-16-7-2-5-14(11-16)20(22,23)24/h1-12H,(H,25,27)(H,28,29)/b26-12+", "smiles": "FC(F)(F)c1cccc(Nc2ncccc2C(=O)N\\N=C\\c3cccc(Cl)c3)c1"}, {"compound_id": 3261287, "pref_name": "2-[2-(2,5-DIHYDRO-2-METHYL-5-OXO-3-PHENYLISOXAZOL-4-YL)VINYL]-1,3-DIMETHYL-1H-IMIDAZO[4,5-B]QUINOXALINIUM TOLUENE-P-SULPHONATE", "inchikey": "XBOCSACLCBAIDF-IERUDJENSA-N", "inchi": "InChI=1/C23H21N5O2.C7H8O3S/c1-26-19(27(2)22-21(26)24-17-11-7-8-12-18(17)25-22)14-13-16-20(28(3)30-23(16)29)15-9-5-4-6-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h4-14,19H,1-3H3;2-5H,1H3,(H,8,9,10)", "smiles": "O=C1ON(C(C=2C=CC=CC2)=C1C=CC3N(C4=NC=5C=CC=CC5N=C4[NH+]3C)C)C.O=S(=O)([O-])C1=CC=C(C=C1)C"}, {"compound_id": 3231696, "pref_name": "3-FLUORO-P-ANISALDEHYDE", "inchikey": "SOQCZBSZZLWDGU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3", "smiles": "O=CC1=CC=C(OC)C(F)=C1"}, {"compound_id": 3208629, "pref_name": "2-[[[3-[[8-ACETAMIDO-2-HYDROXY-1-NAPHTHYL]AZO]-4-HYDROXYPHENYL]SULPHONYL]AMINO]BENZOIC ACID", "inchikey": "LAWYXMMFNQZIAH-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20N4O7S/c1-14(30)26-19-8-4-5-15-9-11-22(32)24(23(15)19)28-27-20-13-16(10-12-21(20)31)37(35,36)29-18-7-3-2-6-17(18)25(33)34/h2-13,29,31-32H,1H3,(H,26,30)(H,33,34)", "smiles": "O=C(O)C=1C=CC=CC1NS(=O)(=O)C2=CC=C(O)C(N=NC3=C(O)C=CC4=CC=CC(NC(=O)C)=C43)=C2"}, {"compound_id": 3439664, "pref_name": "6-CHLORO-3-(4-CHLOROPHENYL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "SJPCGBUZTDSZLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12Cl2N2O/c21-14-6-9-16(10-7-14)24-19(13-4-2-1-3-5-13)23-18-11-8-15(22)12-17(18)20(24)25/h1-12H", "smiles": "Clc1ccc(cc1)N2C(=O)c3cc(Cl)ccc3N=C2c4ccccc4"}, {"compound_id": 3236168, "pref_name": "PHENOL, 2,4-DIMETHYL-6-(1-METHYLCYCLOHEXYL)-", "inchikey": "MXSKJYLPNPYQHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O/c1-11-9-12(2)14(16)13(10-11)15(3)7-5-4-6-8-15/h9-10,16H,4-8H2,1-3H3", "smiles": "Cc1cc(c(O)c(C)c1)C1(C)CCCCC1"}, {"compound_id": 3215542, "pref_name": "CHELAMINE (10-HYDROXYCHELIDONIN)", "inchikey": "XELDZRKHHSSBOE-NCXUSEDFSA-N", "smiles": "CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5[C@H]([C@@H]4O)O)OCO6"}, {"compound_id": 3220155, "pref_name": "SODIUM 3-(4-NONYLPHENOXY)PROPANESULPHONATE", "inchikey": "YBXJDEBEAFBTER-UHFFFAOYSA-M", "inchi": "InChI=1/C18H30O4S.Na/c1-2-3-4-5-6-7-8-10-17-11-13-18(14-12-17)22-15-9-16-23(19,20)21;/h11-14H,2-10,15-16H2,1H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCOC1=CC=C(C=C1)CCCCCCCCC"}, {"compound_id": 3226517, "pref_name": "[1-(ALLYLOXY)ETHYL]BENZENE", "inchikey": "OVGISFQAOYZQIX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O/c1-3-9-12-10(2)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3", "smiles": "O(CC=C)C(C=1C=CC=CC1)C"}, {"compound_id": 3208652, "pref_name": "2-METHYL-2-NITRO-1-PROPANOL", "inchikey": "MVGJRISPEUZYAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO3/c1-4(2,3-6)5(7)8/h6H,3H2,1-2H3", "smiles": "CC(C)(CO)[N+](=O)[O-]"}, {"compound_id": 3219756, "pref_name": "HEXASODIUM P,P'-[M-PHENYLENEBIS[IMINO(6-CHLORO-1,3,5-TRIAZINE-2,4-DIYL)IMINO(8-HYDROXY-3,6-DISULPHONATO-1,7-NAPHTHYLENE)AZO]]DIBENZOATE", "inchikey": "UJYBFEICKDWPOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H30Cl2N14O18S4/c47-41-53-43(57-45(55-41)51-35-31(83(75,76)77)14-21-12-27(81(69,70)71)17-29(33(21)37(35)63)61-59-23-8-4-19(5-9-23)39(65)66)49-25-2-1-3-26(16-25)50-44-54-42(48)56-46(58-44)52-36-32(84(78,79)80)15-22-13-28(82(72,73)74)18-30(34(22)38(36)64)62-60-24-10-6-20(7-11-24)40(67)68/h1-18,63-64H,(H,65,66)(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,49,51,53,55,57)(H2,50,52,54,56,58)", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Oc1c(Nc2nc(Cl)nc(Nc3cccc(Nc4nc(Cl)nc(Nc5c(O)c6c(cc(cc6N=Nc7ccc(cc7)C([O-])=O)[S]([O-])(=O)=O)cc5[S]([O-])(=O)=O)n4)c3)n2)c(cc8cc(cc(N=Nc9ccc(cc9)C([O-])=O)c18)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3233096, "pref_name": "DIISOPROPYLCARBODIIMIDE", "inchikey": "BDNKZNFMNDZQMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3", "smiles": "CC(C)N=C=NC(C)C"}, {"compound_id": 3457443, "pref_name": "(E)-5-(1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(4-METHOXYPHENYL)ALLYLIDENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "AVIFMYAGBXCEQY-DHZHZOJOSA-N", "inchi": "InChI=1S/C21H16N4O4/c1-29-13-9-6-12(7-10-13)8-11-14(17-19(26)24-21(28)25-20(17)27)18-22-15-4-2-3-5-16(15)23-18/h2-11H,1H3,(H,22,23)(H2,24,25,26,27,28)/b11-8+", "smiles": "COc1ccc(\\C=C\\C(=C2C(=O)NC(=O)NC2=O)c3nc4ccccc4[nH]3)cc1"}, {"compound_id": 3259801, "pref_name": "8-HYDROPEROXYLINOLEIC ACID", "inchikey": "RGJSGXNKRWWCOQ-QMEIEYGNSA-N", "inchi": "InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1", "smiles": "CCCCC/C=CCC=C/[C@@H](CCCCCCC(O)=O)OO"}, {"compound_id": 2318591, "pref_name": "TRETAZICAR", "inchikey": "WOCXQMCIOTUMJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)", "smiles": "NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]"}, {"compound_id": 3458509, "pref_name": 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"CJGXMNONHNZEQQ-JTQLQIEISA-N", "inchi": "InChI=1S/C11H15NO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3/t10-/m0/s1", "smiles": "CCOC(=O)[C@@H](N)Cc1ccccc1"}, {"compound_id": 3445649, "pref_name": "7-PHENYL-7,9-DIHYDRO-8H-BENZO[7,8]CHROMENO[2,3-D]PYRIMIDIN-8-ONE", "inchikey": "DNKHMOTYGRQYKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N2O2/c24-20-18-17(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)19(16)25-21(18)23-12-22-20/h1-12,17H,(H,22,23,24)", "smiles": "O=C1NC=NC2=C1C(c3ccccc3)c4ccc5ccccc5c4O2"}, {"compound_id": 3459504, "pref_name": "N6,N6'-(6-CHLORO-1,3,5-TRIAZINE-2,4-DIYL)BIS(N4,N4,2-TRIMETHYLQUINOLINE-4,6-DIAMINE)", "inchikey": "FMYFIYZYVICNSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28ClN9/c1-15-11-23(36(3)4)19-13-17(7-9-21(19)29-15)31-26-33-25(28)34-27(35-26)32-18-8-10-22-20(14-18)24(37(5)6)12-16(2)30-22/h7-14H,1-6H3,(H2,31,32,33,34,35)", "smiles": "CN(C)c1cc(C)nc2ccc(Nc3nc(Cl)nc(Nc4ccc5nc(C)cc(N(C)C)c5c4)n3)cc12"}, {"compound_id": 3447763, "pref_name": "ETHYL 4-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENECARBAMATE", "inchikey": "WUUPHZVEHJGLSZ-LDADJPATSA-N", "inchi": "InChI=1S/C14H13F3N2O2S/c1-3-21-13(20)18-12-19(9(2)8-22-12)11-6-4-5-10(7-11)14(15,16)17/h4-8H,3H2,1-2H3/b18-12+", "smiles": "CCOC(=O)\\N=C/1\\SC=C(C)N1c2cccc(c2)C(F)(F)F"}, {"compound_id": 3227898, "pref_name": "N,N-DIMETHYLPROPYLAMINE", "inchikey": "ZUHZZVMEUAUWHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N/c1-4-5-6(2)3/h4-5H2,1-3H3", "smiles": "CCCN(C)C"}, {"compound_id": 3455017, "pref_name": "8-(2-ETHYL-4-ETHYNYL-6-METHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "DEKJBXMZAPMFKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-4-13-10-12(3)15(14(5-2)11-13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h1,10-11,16H,5-9H2,2-3H3", "smiles": "CCc1cc(cc(C)c1C2C(=O)N3CCOCCN3C2=O)C#C"}, {"compound_id": 3198770, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENECARBOXALDEHYDE", "inchikey": "USPJNXWHVJTDJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c12-6-9-3-4-10-7-1-2-8(5-7)11(9)10/h6-11H,1-5H2", "smiles": "O=CC1CCC2C3CCC(C3)C12"}, {"compound_id": 3445791, "pref_name": "(3-(4-BROMOPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(P-TOLYL)METHANONE", "inchikey": "ITEDHUVCMYECQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrN2OS/c1-12-3-5-14(6-4-12)17(22)20-11-13(2)21(18(20)23)16-9-7-15(19)8-10-16/h3-11H,1-2H3", "smiles": "CC1=CN(C(=O)c2ccc(C)cc2)C(=S)N1c3ccc(Br)cc3"}, {"compound_id": 3429407, "pref_name": "ETHYL 4-(4-HYDROXYPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE ", "inchikey": "PRLATGWSLBXBHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4/c1-3-20-13(18)11-8(2)15-14(19)16-12(11)9-4-6-10(17)7-5-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,19)", "smiles": "CCOC(=O)C1=C(C)NC(=O)NC1c2ccc(O)cc2"}, {"compound_id": 3220712, "pref_name": "ARAGONITE", "inchikey": "FYHXNYLLNIKZMR-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);", "smiles": "[Ca].OC(O)=O"}, {"compound_id": 3251869, "pref_name": "BENZOIC ACID, 2-FLUORO-, METHYL ESTER", "inchikey": "QAFJIJWLEBLXHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3", "smiles": "COC(=O)c1c(F)cccc1"}, {"compound_id": 2319845, "pref_name": "PRALICIGUAT", "inchikey": "CYSJNTQNMDWAJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32)", "smiles": "OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3439232, "pref_name": "7-(4-{4-[(3,4-DIMETHOXY-BENZYLIDENE)-AMINO]-PHENYLAMINO}-6-DIMETHYLAMINO-[1,3,5]TRIAZIN-2-YLOXY)-4-METHYL-CHROMEN-2-ONE", "inchikey": "GXUXYHXVTVFSAI-KBVAKVRCSA-N", "inchi": "InChI=1S/C30H28N6O5/c1-18-14-27(37)41-25-16-22(11-12-23(18)25)40-30-34-28(33-29(35-30)36(2)3)32-21-9-7-20(8-10-21)31-17-19-6-13-24(38-4)26(15-19)39-5/h6-17H,1-5H3,(H,32,33,34,35)/b31-17+", "smiles": "COc1ccc(\\C=N\\c2ccc(Nc3nc(Oc4ccc5C(=CC(=O)Oc5c4)C)nc(n3)N(C)C)cc2)cc1OC"}, {"compound_id": 3238430, "pref_name": "4-\u200bPENTEN-\u200b2-\u200bOL, 3,\u200b3-\u200bDIMETHYL-\u200b5-\u200b(2,\u200b2,\u200b3-\u200bTRIMETHYL-\u200b3-\u200bCYCLOPENTEN-\u200b1-\u200bYL)\u200b-\u200b, (4E)\u200b-", "inchikey": "QZFSNJAQFWEXEA-MDZDMXLPSA-N", "inchi": "InChI=1/C15H26O/c1-11-7-8-13(15(11,5)6)9-10-14(3,4)12(2)16/h7,9-10,12-13,16H,8H2,1-6H3/b10-9+", "smiles": "CC(O)C(C)(C)/C=C/C1C(C)(C)C(C)=CC1"}, {"compound_id": 3251852, "pref_name": "BROMOTETRAKIS(BROMOMETHYL)((2,4,6-TRIBROMOPHENOXY)METHYL)BENZENE", "inchikey": "VUGWCMPLDDRYOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Br8O/c18-3-9-10(4-19)12(6-21)16(25)13(11(9)5-20)7-26-17-14(23)1-8(22)2-15(17)24/h1-2H,3-7H2", "smiles": "BrCc1c(Br)c(COc2c(Br)cc(Br)cc2Br)c(CBr)c(CBr)c1CBr"}, {"compound_id": 3227077, "pref_name": "2-CHLOROBUTYRIC ACID", "inchikey": "RVBUZBPJAGZHSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7ClO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)", "smiles": "O=C(O)C(Cl)CC"}, {"compound_id": 3225049, "pref_name": "ARISTOLOCHIC ACID II", "inchikey": "MEEXETVZNQYRSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)", "smiles": "OC(=O)c1cc2c(OCO2)c2c3ccccc3cc(c12)[N+](=O)[O-]"}, {"compound_id": 3450937, "pref_name": "5-(1-ISOBUTYL-1,2,5,6-TETRAHYDROPYRIDIN-3-YL)-3-METHYL-1,2,4-THIADIAZOLE", "inchikey": "QICAZKYHJURKPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3S/c1-9(2)7-15-6-4-5-11(8-15)12-13-10(3)14-16-12/h5,9H,4,6-8H2,1-3H3", "smiles": "CC(C)CN1CCC=C(C1)c2nc(C)ns2"}, {"compound_id": 3193815, "pref_name": "TRINITRONAPHTHALENE", "inchikey": "OVYNZJGOWOXAKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5N3O6/c14-11(15)6-4-8-7(10(5-6)13(18)19)2-1-3-9(8)12(16)17/h1-5H", "smiles": "[O-][N+](=O)c1cc2c(cccc2[N+]([O-])=O)c(c1)[N+]([O-])=O"}, {"compound_id": 3458975, "pref_name": "1'-[1'-METHYL-6H, 7H-INDOLO[2,3-C]ISOQUINOLIN-5-ONE-6-YL]FORMYL-3'-METHYLPYRAZOLE-5'-ONE", "inchikey": "USANINOUTITDML-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O3/c1-11-7-8-16-15(9-11)18-13-5-3-4-6-14(13)20(27)24(19(18)22-16)21(28)25-17(26)10-12(2)23-25/h3-9,22H,10H2,1-2H3", "smiles": "CC1=NN(C(=O)N2C(=O)c3ccccc3c4c2[nH]c5ccc(C)cc45)C(=O)C1"}, {"compound_id": 3197988, "pref_name": "(A,A,A-TRIFLUORO-3-TOLYL)ACETIC ACID", "inchikey": "BLXXCCIBGGBDHI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)", "smiles": "O=C(O)CC1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 3439549, "pref_name": "DIBENZYL 4-(5-CHLORO-2-ETHYL-1H-IMIDAZOL-4-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE ", "inchikey": "HNZBGJUURNLRPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28ClN3O4/c1-4-21-31-25(26(29)32-21)24-22(27(33)35-15-19-11-7-5-8-12-19)17(2)30-18(3)23(24)28(34)36-16-20-13-9-6-10-14-20/h5-14,24,30H,4,15-16H2,1-3H3,(H,31,32)", "smiles": "CCc1nc(C2C(=C(C)NC(=C2C(=O)OCc3ccccc3)C)C(=O)OCc4ccccc4)c(Cl)[nH]1"}, {"compound_id": 3427862, "pref_name": "N-{3-[3-BUTYL-5-OXO-4-(2'-(TERT-BUTYLOXYCARBONYL)SULFAMOYL-BIPHENYL-4-YLMETHYL)-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-4-TRIFLUOROMETHYL-PHENYL}-PROPIONAMIDE ", "inchikey": "HQYHXZJKRHOYFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H38F3N5O6S/c1-6-8-13-29-39-42(27-20-24(38-30(43)7-2)18-19-26(27)34(35,36)37)32(45)41(29)21-22-14-16-23(17-15-22)25-11-9-10-12-28(25)49(46,47)40-31(44)48-33(3,4)5/h9-12,14-20H,6-8,13,21H2,1-5H3,(H,38,43)(H,40,44)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CC)ccc4C(F)(F)F"}, {"compound_id": 3460041, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N-ETHYL-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "BQWMLHMOZSVPKK-FEPXJFPZSA-N", "inchi": "InChI=1S/C22H36N2O2/c1-5-23-20(26)17-8-7-15-14-6-9-18-22(3,13-11-19(25)24(18)4)16(14)10-12-21(15,17)2/h14-18H,5-13H2,1-4H3,(H,23,26)/t14-,15-,16-,17+,18+,21-,22+/m0/s1", "smiles": "CCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3435283, "pref_name": "3-((4-METHOXYPHENYL)DISULFANYL)-5-P-TOLYL-1H-1,2,4-TRIAZOLE", "inchikey": "LMCDAVXZEVCNEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3OS2/c1-11-3-5-12(6-4-11)15-17-16(19-18-15)22-21-14-9-7-13(20-2)8-10-14/h3-10H,1-2H3,(H,17,18,19)", "smiles": "COc1ccc(SSc2n[nH]c(n2)c3ccc(C)cc3)cc1"}, {"compound_id": 2127506, "pref_name": "NEFOPAM", "inchikey": "RGPDEAGGEXEMMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3", "smiles": "CN1CCOC(c2ccccc2)c2ccccc2C1"}, {"compound_id": 3236108, "pref_name": "1,3-DIMETHYL-4-ETHYLBENZENE", "inchikey": "MEMBJMDZWKVOTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3", "smiles": "CCc1ccc(C)cc1C"}, {"compound_id": 3453737, "pref_name": "2-[5-(4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL)-6-FLUOROBENZOTHIAZOL-2-YLTHIO]ACETIC ACID", "inchikey": "FJVZRGNWLSBJRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N4O3S2/c1-5-18-20(13(23)19(5)11(15)16)8-3-7-9(2-6(8)14)25-12(17-7)24-4-10(21)22/h2-3,11H,4H2,1H3,(H,21,22)", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc3nc(SCC(=O)O)sc3cc2F"}, {"compound_id": 3249033, "pref_name": "TRANS-4-(4-BUTYLCYCLOHEXYL)BENZONITRILE", "inchikey": "YYAVXASAKUOZJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H23N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h7-8,11-12,14,16H,2-6,9-10H2,1H3", "smiles": "N#CC1=CC=C(C=C1)C2CCC(CCCC)CC2"}, {"compound_id": 3196444, "pref_name": "BENZOIC ACID, 3-BROMO-, METHYL ESTER", "inchikey": "KMFJVYMFCAIRAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3", "smiles": "COC(=O)c1cccc(Br)c1"}, {"compound_id": 3196294, "pref_name": "2,4,5-TRICHLOROPHENYLETHANOL", "inchikey": "DGKMOQULKJCPHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl3O/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4,12H,1-2H2", "smiles": "OCCc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3252434, "pref_name": "N,N'-BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)ETHYLENEDIAMINE", "inchikey": "OFXVCLLHEWMVEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42N4/c1-17(2)11-15(12-18(3,4)23-17)21-9-10-22-16-13-19(5,6)24-20(7,8)14-16/h15-16,21-24H,9-14H2,1-8H3", "smiles": "CC1(C)CC(CC(C)(C)N1)NCCNC1CC(C)(C)NC(C)(C)C1"}, {"compound_id": 3217720, "pref_name": "C13-ALKYL 1 ETHYL SULFATE", "inchikey": "AHAXNKVRLZGFKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-14-15-20-21(16,17)18/h2-15H2,1H3,(H,16,17,18)", "smiles": "CCCCCCCCCCCCCOCCOS(=O)(=O)O"}, {"compound_id": 3244061, "pref_name": "CYTOCHALASIN H", "inchikey": "NAEWXXDGBKTIMN-UEJBEBQQSA-N", "inchi": "InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9-,15-14-", "smiles": "CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(C=CCC(C)CC(C)(O)C=CC2OC(C)=O)C(O)C1=C"}, {"compound_id": 2127787, "pref_name": "PF-05241328", "inchikey": "RVTSXVZXEGFIPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4O4S/c1-11(2)10-28-19-16(20)8-14(9-21-19)24-17-6-5-13(7-15(17)12(3)22-24)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25)", "smiles": "Cc1nn(-c2cnc(OCC(C)C)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12"}, {"compound_id": 3433868, "pref_name": "1-(PROP-1-EN-2-YL)-3-PROPIONYL-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "IRXZLLGOVVDNPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2/c1-4-12(16)15-11-8-6-5-7-10(11)14(9(2)3)13(15)17/h5-8H,2,4H2,1,3H3", "smiles": "CCC(=O)N1C(=O)N(C(=C)C)c2ccccc12"}, {"compound_id": 3442974, "pref_name": "2-(5-(3-HYDROXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "QNAPHRSOOOFUQV-WEVVVXLNSA-N", "inchi": "InChI=1S/C12H9NO5S/c14-8-3-1-2-7(4-8)5-9-11(17)13(6-10(15)16)12(18)19-9/h1-5,14H,6H2,(H,15,16)/b9-5+", "smiles": "OC(=O)CN1C(=O)S\\C(=C\\c2cccc(O)c2)\\C1=O"}, {"compound_id": 3227982, "pref_name": "BENZYLIDENE BIS(DIMETHYLDITHIOCARBAMATE)", "inchikey": "ADHMSYVDAOEEPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2S4/c1-14(2)12(16)18-11(19-13(17)15(3)4)10-8-6-5-7-9-10/h5-9,11H,1-4H3", "smiles": "CN(C)C(=S)SC(SC(=S)N(C)C)c1ccccc1"}, {"compound_id": 3201191, "pref_name": "2-(2-BROMO-1,1,2,2-TETRAFLUOROETHOXY)-1,1,1,2,3,3,3-HEPTAFLUOROPROPANE", "inchikey": "NNJIYASXBPPIGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5BrF11O/c6-2(8,9)5(16,17)18-1(7,3(10,11)12)4(13,14)15", "smiles": "FC(F)(F)C(F)(OC(F)(F)C(F)(F)Br)C(F)(F)F"}, {"compound_id": 3214761, "pref_name": "METHYL 4-(ACETYLAMINO)-5-BROMO-O-ANISATE", "inchikey": "FCOKFEDHOPDIEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12BrNO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14)", "smiles": "COC(=O)c1c(OC)cc(NC(=O)C)c(Br)c1"}, {"compound_id": 3223599, "pref_name": "INDOPINE", "inchikey": "PKONSPWBWMIPAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2/c1-2-6-19(7-3-1)12-15-25-16-13-20(14-17-25)10-11-21-18-24-23-9-5-4-8-22(21)23/h1-9,18,20,24H,10-17H2", "smiles": "C1CN(CCC1CCc2c[nH]c3ccccc23)CCc4ccccc4"}, {"compound_id": 2322219, "pref_name": "GEMEPROST", "inchikey": "KYBOHGVERHWSSV-VNIVIJDLSA-N", "inchi": "InChI=1S/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h10,12-14,17-18,20-21,25-26H,5-9,11,15-16H2,1-4H3/b12-10+,14-13+/t17-,18-,20-,21-/m1/s1", "smiles": "CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)OC"}, {"compound_id": 3200414, "pref_name": "1-(2,3-DIHYDRO-1,1,2,3,3-PENTAMETHYL-1H-INDEN-5-YL)ETHAN-1-ONE", "inchikey": "DALKDFNESXMXHW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22O/c1-10(17)12-7-8-13-14(9-12)16(5,6)11(2)15(13,3)4/h7-9,11H,1-6H3", "smiles": "O=C(C1=CC=C2C(=C1)C(C)(C)C(C)C2(C)C)C"}, {"compound_id": 3435880, "pref_name": "6-BROMO-3-(4-(3-CHLORO-2-(4-CHLOROPHENYL)-4-OXOAZETIDIN-1-YL)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "BJFDRGBCFHJLKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H23BrCl4N4O2/c37-22-10-17-30-26(19-22)35(46)44(31(42-30)18-21-4-1-2-7-29(21)43-33-27(39)5-3-6-28(33)40)24-13-15-25(16-14-24)45-34(32(41)36(45)47)20-8-11-23(38)12-9-20/h1-17,19,32,34,43H,18H2", "smiles": "ClC1C(N(C1=O)c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)c7ccc(Cl)cc7"}, {"compound_id": 3254268, "pref_name": "BENZYL ISOCYANIDE", "inchikey": "RIWNFZUWWRVGEU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7N/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2", "smiles": "[C-]#[N+]CC=1C=CC=CC1"}, {"compound_id": 3219835, "pref_name": "1,7-DIISOPROPYLNAPHTHALENE", "inchikey": "XNSUVOOWWSAQMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20/c1-11(2)14-9-8-13-6-5-7-15(12(3)4)16(13)10-14/h5-12H,1-4H3", "smiles": "CC(C)c1ccc2cccc(C(C)C)c2c1"}, {"compound_id": 3217915, "pref_name": "TERBACIL", "inchikey": "NBQCNZYJJMBDKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)", "smiles": "Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C"}, {"compound_id": 3452764, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(3-METHYLBUTANAMIDO)PROPANETHIOATE", "inchikey": "SYDZFZRBGMZVLN-ZWKOTPCHSA-N", "inchi": "InChI=1S/C23H29NO2S/c1-16(2)14-22(25)24-18(4)23(26)27-17(3)15-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-13,16-18H,14-15H2,1-4H3,(H,24,25)/t17-,18+/m0/s1", "smiles": "CC(C)CC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(cc1)c2ccccc2"}, {"compound_id": 3219887, "pref_name": "BENZAMIDE, N-[4-[[5-(1,1-DIMETHYLPROPYL)-2-HYDROXYPHENYL]AZO]PHENYL]-", "inchikey": "WLUVWTKZMJBXGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N3O2/c1-4-24(2,3)18-10-15-22(28)21(16-18)27-26-20-13-11-19(12-14-20)25-23(29)17-8-6-5-7-9-17/h5-16,26H,4H2,1-3H3,(H,25,29)/b27-21-", "smiles": "CCC(C)(C)C1=C/C(=N/Nc2ccc(NC(=O)c3ccccc3)cc2)/C(=O)C=C1"}, {"compound_id": 3252351, "pref_name": "PINNATOXIN G", "inchikey": "HHJLLPFQZCUZAJ-HZOPFIBCSA-N", "inchi": "InChI=1/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,21,27-29,31-33,35-37,44-45H,1-2,8-20,22-25H2,3-6H3/t27-,28+,29-,31-,32+,33+,35+,36-,37+,38+,39+,40+,41+,42+/s2", "smiles": "[H][C@]12C=C(CC[C@@]11C[C@H](C)[C@@H](C)CN=C1CCCC(=C)C[C@@H]1CC[C@@](C)(O)[C@]3(CC[C@@]4(CCC[C@H](C[C@@]56C[C@@H](C)[C@@H](O)[C@@H](O5)[C@H]2O6)O4)O3)O1)C=C"}, {"compound_id": 3199911, "pref_name": "2-DECYLTETRADECANOIC ACID", "inchikey": "OYXVDHZABMXCMX-UHFFFAOYSA-N", "inchi": 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"smiles": "[H][C@]1(C[C@@H](O)[C@H](O)[C@@H](CC[C@H](O)C[C@H]2O[C@@H](C[C@H](O)C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)CC=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]3O[C@H](C=C/[C@@H](O)[C@H](O)C[C@@H]4C[C@@H]5C[C@H](O4)[C@@H](CC[C@H]4O[C@H](CN)C[C@H]4O)O5)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1)[C@@H](O)[C@H](O)CC[C@H](O)C=C[C@H](C)[C@@H](O)C[C@]1(O)O[C@@]([H])(C[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)CCCCCCC[C@@]12C[C@@H](C)C[C@@](C)(O1)[C@@H](C[C@H](C)CCCCC[C@@H](O)[C@H](O)[C@H](O)C[C@H](O)[C@@]1([H])O[C@H](C[C@@H](O)[C@H](O)C(C)=C[C@H](O)C[C@@H](C)[C@H](O)C(=O)NC=CC(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]1O)O2"}, {"compound_id": 3249778, "pref_name": "8-METHOXYCAFFEINE", "inchikey": "ATPSJRIIRXKPER-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N4O3/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3", "smiles": "COc1nc2c(n1C)c(=O)n(C)c(=O)n2C"}, {"compound_id": 3199955, "pref_name": "DICAMBA", "inchikey": "IWEDIXLBFLAXBO-UHFFFAOYSA-N", "inchi": 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"Clc1ccc(Nc2nc(cs2)c3ccccc3)cc1"}, {"compound_id": 3207858, "pref_name": "2-[5,6-DIHYDROXY-4-[2-HYDROXY-3-(PROPAN-2-YLAMINO)PROPOXY]CYCLOHEXA-1,3-DIEN-1-YL]ACETAMIDE  (ATENOLOL MET 13 - 300)", "inchikey": "PXXGNMLRFLBFBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N2O5/c1-8(2)16-6-10(17)7-21-11-4-3-9(5-12(15)18)13(19)14(11)20/h3-4,8,10,13-14,16-17,19-20H,5-7H2,1-2H3,(H2,15,18)", "smiles": "O(C1=CC=C(CC(N)=O)C(O)C1O)CC(CNC(C)C)O"}, {"compound_id": 3243536, "pref_name": "BENZYL HEXANOATE", "inchikey": "HRSXWUSONDBHSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3", "smiles": "CCCCCC(=O)OCc1ccccc1"}, {"compound_id": 3457927, "pref_name": "PSEUDOJERVINE", "inchikey": "HYDDDNUKNMMWBD-VPLHBGEQSA-N", "inchi": "InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29-,30+,31+,32-,33-/m0/s1", "smiles": "C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5C(=O)C4=C3C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H]2C"}, {"compound_id": 3438954, "pref_name": "1-(7-CHLOROQUINOLIN-4-YL)-2-[(5-NITRO-THIOPHEN-2-YL)METHYLENE]HYDRAZINE", "inchikey": "RQMTZQLCEIQOAB-CAOOACKPSA-N", "inchi": "InChI=1S/C14H9ClN4O2S/c15-9-1-3-11-12(5-6-16-13(11)7-9)18-17-8-10-2-4-14(22-10)19(20)21/h1-8H,(H,16,18)/b17-8+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\Nc2ccnc3cc(Cl)ccc23)s1"}, {"compound_id": 3248440, "pref_name": "2-(DIMETHYLPHENOXY)ETHANOL", "inchikey": "KHEOFMOZOGKLAU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c1-8-4-3-5-10(9(8)2)12-7-6-11/h3-5,11H,6-7H2,1-2H3", "smiles": "OCCOC1=CC=CC(=C1C)C"}, {"compound_id": 3261164, "pref_name": "1,7-DIHYDROXY-6-(HYDROXYMETHYL)-14-(7-METHOXY-1,3-BENZODIOXOL-5-YL)-2,6,10-TRIMETHYL-11,15-DIOXATETRACYCLO[8.8.0.02,7.012,17]OCTADECA-4,12(17),13-TRIENE-3,16-DIONE", "inchikey": "DNMPMGBSBIYLIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30O10/c1-24(13-29)6-5-21(30)26(3)27(24,32)8-7-25(2)28(26,33)12-16-18(38-25)11-17(37-23(16)31)15-9-19(34-4)22-20(10-15)35-14-36-22/h5-6,9-11,29,32-33H,7-8,12-14H2,1-4H3", "smiles": "CC1(C=CC(=O)C2(C)C1(CCC1(C)C2(Cc2c(cc(c3cc(c4c(c3)OCO4)OC)oc2=O)O1)O)O)CO"}, {"compound_id": 3212110, "pref_name": "2-PHENYL-4-PENTENAL", "inchikey": "PBWQZEMADHTUIF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h2-5,7-9,11H,1,6H2", "smiles": "O=CC(C=1C=CC=CC1)CC=C"}, {"compound_id": 3256743, "pref_name": "PALMITOYLETHANOLAMIDE", "inchikey": "HXYVTAGFYLMHSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCO"}, {"compound_id": 3219313, "pref_name": "BENZYL 3-METHYLBUTYL ETHER", "inchikey": "RXXCIBALSKQCAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-11(2)8-9-13-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3", "smiles": "CC(C)CCOCc1ccccc1"}, {"compound_id": 3202973, "pref_name": "SILICA", "inchikey": "VYPSYNLAJGMNEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/O2Si/c1-3-2", "smiles": "O=[Si]=O"}, {"compound_id": 3257584, "pref_name": "10,11-DEHYDROIMIPRAMINE", "inchikey": "AFBYHZACPPSJKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-13H,7,14-15H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2C=Cc3ccccc13.OC(=O)C=CC(O)=O"}, {"compound_id": 3442491, "pref_name": "(S)-ETHYL 3-(HEPTYLAMINO)-4-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)BUTANOATE", "inchikey": "NBMDKALKGVTPNQ-GPFWEFOESA-N", "inchi": "InChI=1S/C20H37NO6/c1-6-8-9-10-11-12-21-14(13-15(22)24-7-2)16-17(23-5)18-19(25-16)27-20(3,4)26-18/h14,16-19,21H,6-13H2,1-5H3/t14-,16-,17-,18+,19+/m0/s1", "smiles": "CCCCCCCN[C@@H](CC(=O)OCC)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC"}, {"compound_id": 3439926, "pref_name": "TOLUENE-4-SULFONIC ACID 4-[BIS-(4-CHLORO-BENZYL)-AMINO]-PHENYL ESTER", "inchikey": "ZTDCZZAOZSFAMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23Cl2NO3S/c1-20-2-16-27(17-3-20)34(31,32)33-26-14-12-25(13-15-26)30(18-21-4-8-23(28)9-5-21)19-22-6-10-24(29)11-7-22/h2-17H,18-19H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N(Cc3ccc(Cl)cc3)Cc4ccc(Cl)cc4"}, {"compound_id": 3212611, "pref_name": "CARBOCROMEN", "inchikey": "KLOIYEQEVSIOOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3", "smiles": "CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1"}, {"compound_id": 3427409, "pref_name": "1,1,1-TRIFLUORO-3-{[3-(4-FLUORO-PHENOXY)-PHENYL]-[3-(1,1,2,2-TETRAFLUORO-ETHOXY)-BENZYL]-AMINO}-PROPAN-2-OL ", "inchikey": "ZHUQKYBEVUVRAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19F8NO3/c25-16-7-9-18(10-8-16)35-19-5-2-4-17(12-19)33(14-21(34)23(28,29)30)13-15-3-1-6-20(11-15)36-24(31,32)22(26)27/h1-12,21-22,34H,13-14H2", "smiles": "OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3ccc(F)cc3)c2)C(F)(F)F"}, {"compound_id": 3231758, "pref_name": "ETHYL 3-(3,4,5-TRIMETHOXYPHENYL)PROPIONATE", "inchikey": "AYBWQZGGKFGQLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O5/c1-5-19-13(15)7-6-10-8-11(16-2)14(18-4)12(9-10)17-3/h8-9H,5-7H2,1-4H3", "smiles": "CCOC(=O)CCc1cc(OC)c(OC)c(OC)c1"}, {"compound_id": 3199975, "pref_name": "TRIADIMEFON", "inchikey": "WURBVZBTWMNKQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3", "smiles": "CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1"}, {"compound_id": 3251270, "pref_name": "LINARIN", "inchikey": "YFVGIJBUXMQFOF-PJOVQGMDSA-N", "inchi": "InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1", "smiles": "COc1ccc(cc1)c1cc(=O)c2c(o1)cc(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)cc2O"}, {"compound_id": 3442999, "pref_name": "1-(2,6-DIFLUOROPHENYL)-4-OXO-7-(PIPERAZIN-1-YL)-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "RKZVKWNSXCREBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F2N3O3/c21-15-2-1-3-16(22)18(15)25-11-14(20(27)28)19(26)13-5-4-12(10-17(13)25)24-8-6-23-7-9-24/h1-5,10-11,23H,6-9H2,(H,27,28)", "smiles": "OC(=O)C1=CN(c2cc(ccc2C1=O)N3CCNCC3)c4c(F)cccc4F"}, {"compound_id": 3201173, "pref_name": "4-TERT-BUTYLCYCLOHEXYL ACETATE", "inchikey": "MBZRJSQZCBXRGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3", "smiles": "CC(=O)OC1CCC(CC1)C(C)(C)C"}, {"compound_id": 3438784, "pref_name": "DIMETHYL 2,6-DIMETHYL-4-{3-[2-(4-METHYLPIPERAZIN-1-YL)-2-OXOETHOXY]-PHENYL}-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "OOWKVRPAFXWENV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3O6/c1-15-20(23(29)31-4)22(21(16(2)25-15)24(30)32-5)17-7-6-8-18(13-17)33-14-19(28)27-11-9-26(3)10-12-27/h6-8,13,22,25H,9-12,14H2,1-5H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2cccc(OCC(=O)N3CCN(C)CC3)c2)C(=O)OC)C"}, {"compound_id": 3243171, "pref_name": "CHLORDIMEFORM", "inchikey": "STUSTWKEFDQFFZ-KPKJPENVSA-N", "inchi": "InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+", "smiles": "CN(C)C=Nc1ccc(Cl)cc1C"}, {"compound_id": 3439222, "pref_name": "7-(4-{4-[(3,4-DICHLORO-BENZYLIDENE)-AMINO]-PHENYLAMINO}-6-DIMETHYLAMINO-[1,3,5]TRIAZIN-2-YLOXY)-4-METHYL-CHROMEN-2-ONE", "inchikey": "BIQSJEYZWJQZDF-IBBHUPRXSA-N", "inchi": "InChI=1S/C28H22Cl2N6O3/c1-16-12-25(37)39-24-14-20(9-10-21(16)24)38-28-34-26(33-27(35-28)36(2)3)32-19-7-5-18(6-8-19)31-15-17-4-11-22(29)23(30)13-17/h4-15H,1-3H3,(H,32,33,34,35)/b31-15+", "smiles": "CN(C)c1nc(Nc2ccc(cc2)\\N=C\\c3ccc(Cl)c(Cl)c3)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n1"}, {"compound_id": 3441851, "pref_name": "4-METHYL-6-(PROP-1-ENYL)-2H-PYRAN-2-ONE", "inchikey": "JFZBGKBKKHXCAU-ONEGZZNKSA-N", "inchi": "InChI=1S/C9H10O2/c1-3-4-8-5-7(2)6-9(10)11-8/h3-6H,1-2H3/b4-3+", "smiles": "C\\C=C\\C1=CC(=CC(=O)O1)C"}, {"compound_id": 3220963, "pref_name": "BUTYL DIBROMOACETATE", "inchikey": "PRKVHEYASKRHKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10Br2O2/c1-2-3-4-10-6(9)5(7)8/h5H,2-4H2,1H3", "smiles": "CCCCOC(=O)C(Br)Br"}, {"compound_id": 3457319, "pref_name": "2-FLUOROMETHYL-5-PHENYLTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE", "inchikey": "LOQNULLVTLUNTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9FN2OS/c14-6-10-15-12(17)11-9(7-18-13(11)16-10)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16,17)", "smiles": "FCC1=Nc2scc(c3ccccc3)c2C(=O)N1"}, {"compound_id": 3203948, "pref_name": "4'-FLUORO-2-HYDROXY-4-(4-PHENYLPIPERAZIN-1-YL)BUTYROPHENONE", "inchikey": "DTQPKKCVUDORIM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23FN2O2/c21-17-8-6-16(7-9-17)20(25)19(24)10-11-22-12-14-23(15-13-22)18-4-2-1-3-5-18/h1-9,19,24H,10-15H2", "smiles": "O=C(C1=CC=C(F)C=C1)C(O)CCN2CCN(C=3C=CC=CC3)CC2"}, {"compound_id": 3257453, "pref_name": "1,1,2,2,3,3-HEXAFLUORO-1-(TRIFLUOROMETHOXY)PROPANE", "inchikey": "GGGJFCBJUNVNMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HF9O/c5-1(6)2(7,8)3(9,10)14-4(11,12)13/h1H", "smiles": "FC(F)C(F)(F)C(F)(F)OC(F)(F)F"}, {"compound_id": 3210688, "pref_name": "CYCLOHEXENE, 1-METHYL-", "inchikey": "CTMHWPIWNRWQEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3", "smiles": "CC1=CCCCC1"}, {"compound_id": 3210684, "pref_name": "HEXAMIDINE [INN:BAN:DCF]", "inchikey": "OQLKNTOKMBVBKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)", "smiles": "NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)cc1"}, {"compound_id": 3223547, "pref_name": "2-(2-METHYLPROPYL)-1H-IMIDAZOLE", "inchikey": "RFXJLECGYGFJCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3,(H,8,9)", "smiles": "CC(C)Cc1ncc[nH]1"}, {"compound_id": 3261003, "pref_name": "N,N-DIMETHYL-N'-(2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PROPANE-1,3-DIAMINE", "inchikey": "QYNFXDVIHNENBG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H31N3/c1-13(2)10-12(11-14(3,4)16-13)15-8-7-9-17(5)6/h12,15-16H,7-11H2,1-6H3", "smiles": "N(CCCN(C)C)C1CC(NC(C)(C)C1)(C)C"}, {"compound_id": 2122884, "pref_name": "ADEFOVIR DIPIVOXIL", "inchikey": "WOZSCQDILHKSGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)", "smiles": "CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C"}, {"compound_id": 3215894, "pref_name": "3,4,5-TRIHYDROXYBENZAMIDE", "inchikey": "RBQIPEJXQPQFJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO4/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2,9-11H,(H2,8,12)", "smiles": "NC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 2127041, "pref_name": "IODINE", "inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N", "inchi": "InChI=1S/I2/c1-2", "smiles": "II"}, {"compound_id": 3232809, "pref_name": "TRANS-DICHLOROBIS-(TRIPHENYLPHOSPHINE) PALLADIUM(II)", "inchikey": "ILBDOZRDKNIJBS-UHFFFAOYSA-N", "inchi": "InChI=1S/2C18H15P.2ClH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h2*1-15H;2*1H;", "smiles": "Cl[Pd](Cl)(P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3259912, "pref_name": "1,2,3-TRICHLORO-2-METHYLPROPANE", "inchikey": "XMCSILBVFPYTLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Cl3/c1-4(7,2-5)3-6/h2-3H2,1H3", "smiles": "CC(Cl)(CCl)CCl"}, {"compound_id": 3228963, "pref_name": "5-PHENYLPENTAN-2-ONE", "inchikey": "DGMYRPFYNFQCHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9H2,1H3", "smiles": "CC(=O)CCCc1ccccc1"}, {"compound_id": 3441127, "pref_name": "DIPHENAMIDE", "inchikey": "QAHFOPIILNICLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3", "smiles": "CN(C)C(=O)C(c1ccccc1)c2ccccc2"}, {"compound_id": 3252725, "pref_name": "3-[(2,4,6-TRIMETHYLHEPTYL)OXY]PROPYLAMMONIUM ACETATE", "inchikey": "SFDHJKYDQUJGDT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H29NO.C2H4O2/c1-11(2)8-12(3)9-13(4)10-15-7-5-6-14;1-2(3)4/h11-13H,5-10,14H2,1-4H3;1H3,(H,3,4)", "smiles": "O=C([O-])C.O(CCC[NH3+])CC(C)CC(C)CC(C)C"}, {"compound_id": 3236807, "pref_name": "MANGANESE(II) SULFATE MONOHYDRATE", "inchikey": "ISPYRSDWRDQNSW-UHFFFAOYSA-L", "inchi": "InChI=1S/Mn.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+2;;/p-2", "smiles": "O.[Mn++].[O-]S([O-])(=O)=O"}, {"compound_id": 3235247, "pref_name": "DIETHYL (2,2-DIETHOXYETHYL)PHOSPHONATE", "inchikey": "LUQYELQXRPNKRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23O5P/c1-5-12-10(13-6-2)9-16(11,14-7-3)15-8-4/h10H,5-9H2,1-4H3", "smiles": "CCOC(CP(=O)(OCC)OCC)OCC"}, {"compound_id": 3204164, "pref_name": "3,5-DIMETHYLCYCLOPENT-2-EN-1-ONE", "inchikey": "SUZMRTGGJHYIBD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O/c1-5-3-6(2)7(8)4-5/h4,6H,3H2,1-2H3", "smiles": "O=C1C=C(C)CC1C"}, {"compound_id": 3251017, "pref_name": "FLUOXETINE SUCCINAMIC ACID", "inchikey": "SAIPSZMZTANCFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F3NO4/c1-25(19(26)11-12-20(27)28)14-13-18(15-5-3-2-4-6-15)29-17-9-7-16(8-10-17)21(22,23)24/h2-10,18H,11-14H2,1H3,(H,27,28)", "smiles": "CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)C(=O)CCC(O)=O"}, {"compound_id": 3200607, "pref_name": "2-[4-(THIEN-2-YLCARBONYL)PHENYL]PROPIONONITRILE", "inchikey": "OFGUULGKDTVNML-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11NOS/c1-10(9-15)11-4-6-12(7-5-11)14(16)13-3-2-8-17-13/h2-8,10H,1H3", "smiles": "N#CC(C1=CC=C(C=C1)C(=O)C=2SC=CC2)C"}, {"compound_id": 3243890, "pref_name": "4'-TERT-BUTYL-4-(4-(HYDROXYBENZHYDRYL)PIPERIDINO)BUTYROPHENONE", "inchikey": "YCADFOXVGUGHRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,35H,10,15,20-24H2,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3256400, "pref_name": "2-BUTENEDIOL 1,4-DIACRYLATE", "inchikey": "ZJWKFUBDXPALAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-3-9(11)13-7-5-6-8-14-10(12)4-2/h3-6H,1-2,7-8H2/b6-5+", "smiles": "C=CC(=O)OC/C=C/COC(=O)C=C"}, {"compound_id": 3194242, "pref_name": "METHYLCYCLOHEXYL STEARATE", "inchikey": "HYAIEVKSLDXZEX-UHFFFAOYSA-N", "inchi": "InChI=1/C25H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(26)27-25(2)22-19-17-20-23-25/h3-23H2,1-2H3", "smiles": "O=C(OC1(C)CCCCC1)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3225824, "pref_name": "2-IODOETHYLBENZENE", "inchikey": "KVTHPKXDLVYNCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9I/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "ICCC1=CC=CC=C1"}, {"compound_id": 3459007, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-((R)-2-MERCAPTO-4-(METHYLTHIO)BUTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "VBTCEOFCVYGVOQ-FOIFJWKZSA-N", "inchi": "InChI=1S/C26H32N2O4S2/c1-34-16-13-22(33)23(29)28-26(14-5-6-15-26)25(32)27-21(24(30)31)17-18-9-11-20(12-10-18)19-7-3-2-4-8-19/h2-4,7-12,21-22,33H,5-6,13-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t21?,22-/m1/s1", "smiles": "CSCC[C@@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 3223105, "pref_name": "6H-PURIN-6-ONE, 1,2,3,7-TETRAHYDRO-2-THIOXO-", "inchikey": "XNHFAGRBSMMFKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)", "smiles": "O=c1[nH]c(=S)[nH]c2c1[nH]cn2"}, {"compound_id": 3203739, "pref_name": "1,2,3,4,5-PENTABROMO-6-(CHLOROMETHYL)BENZENE", "inchikey": "UJJSQULCWJOFRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2Br5Cl/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H2", "smiles": "ClCc1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 2319204, "pref_name": "PANULISIB", "inchikey": "VJLRLTSXTLICIR-AUGOTPMTSA-N", "inchi": "InChI=1S/C27H20F3N9/c1-26(2,13-31)22-7-5-17(11-35-22)39-23-18-8-15(16-9-19(27(28,29)30)24(33)36-10-16)4-6-20(18)34-12-21(23)38(3)25(39)37-14-32/h4-12H,1-3H3,(H2,33,36)/b37-25+", "smiles": "Cn1/c(=N\\C#N)n(-c2ccc(C(C)(C)C#N)nc2)c2c3cc(-c4cnc(N)c(C(F)(F)F)c4)ccc3ncc21"}, {"compound_id": 3249984, "pref_name": "1H,1H-PERFLUOROOCTYL METHACRYLATE", "inchikey": "RUEKTOVLVIXOHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7F15O2/c1-4(2)5(28)29-3-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1,3H2,2H3", "smiles": "C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(=O)C(C)=C"}, {"compound_id": 3227656, "pref_name": "PHENOL, 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITRO-", "inchikey": "WYTRKEWETULQOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7ClF3NO4/c14-9-5-7(13(15,16)17)1-4-12(9)22-8-2-3-10(18(20)21)11(19)6-8/h1-6,19H", "smiles": "Oc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1N(=O)=O"}, {"compound_id": 3458868, "pref_name": "8-HYDROXY-4,4-DIMETHYLBENZOPYRANO[4,3-D](1,2,3)SELENADIAZOLE", "inchikey": "HMPLYYCXKIXSJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O2Se/c1-11(2)10-9(12-13-16-10)7-5-6(14)3-4-8(7)15-11/h3-5,14H,1-2H3", "smiles": "CC1(C)Oc2ccc(O)cc2C3=C1[Se]N=N3"}, {"compound_id": 3224011, "pref_name": "TOLCLOFOS-METHYL", "inchikey": "OBZIQQJJIKNWNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3", "smiles": "CC1=CC(=C(C(=C1)Cl)OP(=S)(OC)OC)Cl"}, {"compound_id": 3251881, "pref_name": "1,1-BIS(BUTOXYMETHYL)-3-OCTADECYLUREA", "inchikey": "PPYKUFYYEBSDQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60N2O3/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-29(32)31(27-33-25-8-5-2)28-34-26-9-6-3/h4-28H2,1-3H3,(H,30,32)", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)N(COCCCC)COCCCC"}, {"compound_id": 3246471, "pref_name": "4-[[[2,4-BIS(TERT-PENTYL)PHENOXY]ACETYL]AMINO]-N-[4,5-DIHYDRO-5-[(4-METHOXYPHENYL)AZO]-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]BENZAMIDE", "inchikey": "KUFVAOJHHNKJCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C43H47Cl3N6O5/c1-8-19-42(3,4)27-13-18-35(32(22-27)43(5,6)20-9-2)57-25-36(53)47-30-12-10-11-26(21-30)40(54)48-39-37(50-49-29-14-16-31(56-7)17-15-29)41(55)52(51-39)38-33(45)23-28(44)24-34(38)46/h10-18,21-24,37H,8-9,19-20,25H2,1-7H3,(H,47,53)(H,48,51,54)", "smiles": "O=C(NC1=NN(C(=O)C1N=NC2=CC=C(OC)C=C2)C=3C(Cl)=CC(Cl)=CC3Cl)C=4C=CC=C(C4)NC(=O)COC5=CC=C(C=C5C(C)(C)CCC)C(C)(C)CCC"}, {"compound_id": 3222374, "pref_name": "TITANIUM ALUMINUM NITRIDE", "inchikey": "PIGFYZPCRLYGLF-UHFFFAOYSA-N", "inchi": "InChI=1S/Al.N", "smiles": "N#[Al]"}, {"compound_id": 3235739, "pref_name": "FK_506_M1", "inchikey": "OKRZOXIQNKYTBL-ZNPYSLGISA-N", "inchi": "InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(54-8)38(48)37-21-27(5)43(52,56-37)40(49)41(50)44-16-11-10-13-31(44)42(51)55-39(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37+,38+,39-,43+/m0/s1", "smiles": "C=CC[C@@H]1/C=C(C)/C[C@H](C)C[C@@H]([C@H]([C@H]2C[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](/C(=C/[C@@H]3CC[C@H]([C@@H](C3)OC)O)/C)[C@H](C)[C@H](CC1=O)O)(O)O2)O)OC"}, {"compound_id": 3193479, "pref_name": "1-OCTADECANAMINIUM, N,N-DIMETHYL-N-OCTADECYL-, SALT WITH 4-[[2-[[3,3'-DICHLORO-4'-[[2-OXO-1-[(PHENYLAMINO)CARBONYL]PROPYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]-1,3-DIOXOBUTYL]AMINO]BENZENESULFONIC ACID (1:1)", "inchikey": "QRLKBJUKQYIVCS-UHFFFAOYSA-M", "inchi": "InChI=1S/C38H80N.C32H26Cl2N6O7S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-18(41)29(31(43)35-22-6-4-3-5-7-22)39-37-27-14-8-20(16-25(27)33)21-9-15-28(26(34)17-21)38-40-30(19(2)42)32(44)36-23-10-12-24(13-11-23)48(45,46)47/h5-38H2,1-4H3;3-17,29-30H,1-2H3,(H,35,43)(H,36,44)(H,45,46,47)/q+1;/p-1", "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=C(C=C4)S(=O)(=O)[O-])Cl)Cl"}, {"compound_id": 3248657, "pref_name": "ALPHA-TERPINENE", "inchikey": "YHQGMYUVUMAZJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3", "smiles": "CC(C)C1=CC=C(C)CC1"}, {"compound_id": 3255393, "pref_name": "4-METHOXYGLUCOBRASSICIN", "inchikey": "IIAGSABLXRZUSE-UFRBAHOGSA-N", "smiles": "COC1=CC=CC2=C1C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O"}, {"compound_id": 3427657, "pref_name": "ZOLANTIDINE", "inchikey": "KUBONGDXTUOOLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N3OS/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)", "smiles": "C(CNc1nc2ccccc2s1)COc3cccc(CN4CCCCC4)c3"}, {"compound_id": 3254920, "pref_name": "1H,1H-PERFLUORO(3,5,5-TRIMETHYLHEXAN-1-OL)", "inchikey": "OZJOKWZATUYTID-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3F17O/c10-2(11,1-27)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h27H,1H2", "smiles": "OCC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3450723, "pref_name": "4,5-DIHYDRO-4-(3,4-DIMETHOXYPHENYL)-6-PHENYL-2H-INDAZOL-3-OL", "inchikey": "PYHNFNNRLIMZOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O3/c1-25-18-9-8-14(12-19(18)26-2)16-10-15(13-6-4-3-5-7-13)11-17-20(16)21(24)23-22-17/h3-9,11-12,16H,10H2,1-2H3,(H2,22,23,24)", "smiles": "COc1ccc(cc1OC)C2CC(=Cc3n[nH]c(O)c23)c4ccccc4"}, {"compound_id": 3195887, "pref_name": "4-[(2-FURYLMETHYL)THIO]-4-METHYLPENTAN-2-ONE", "inchikey": "NTTNPAOBBWQSPN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O2S/c1-9(12)7-11(2,3)14-8-10-5-4-6-13-10/h4-6H,7-8H2,1-3H3", "smiles": "O=C(C)CC(SCC=1OC=CC1)(C)C"}, {"compound_id": 3437467, "pref_name": "2,4-BIS(P-METHYLPHENYL)-3-AZABICYCLO[3.3.1]NONAN-9,5'-SPIRO-1',2',4'-TRIAZOLIDINE-3'-THIONE", "inchikey": "ABBRYEXFJWZYAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4S/c1-14-6-10-16(11-7-14)20-18-4-3-5-19(23(18)25-22(28)26-27-23)21(24-20)17-12-8-15(2)9-13-17/h6-13,18-21,24,27H,3-5H2,1-2H3,(H2,25,26,28)", "smiles": "Cc1ccc(cc1)C2NC(C3CCCC2C34NNC(=S)N4)c5ccc(C)cc5"}, {"compound_id": 2324391, "pref_name": "DEZOCINE", "inchikey": "VTMVHDZWSFQSQP-VBNZEHGJSA-N", "inchi": "InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1", "smiles": "C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N"}, {"compound_id": 3224950, "pref_name": "VENLAFAXINE MET 21 -511", "inchikey": "VFISTFOUWAHFCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H39ClN2O9/c1-28(2,26,24-21(33)19(31)20(32)22(37-24)23(34)27-13-18(29)30)14-17(25(35)11-5-4-6-12-25)15-7-9-16(36-3)10-8-15/h7-10,17,19-22,24,31-33,35H,4-6,11-14H2,1-3H3,(H,27,34)(H,29,30)", "smiles": "OC1(C(c2ccc(OC)cc2)CN(C3C(C(C(C(O3)C(NCC(O)=O)=O)O)O)O)(C)(Cl)C)CCCCC1"}, {"compound_id": 3219268, "pref_name": "(CHLOROMETHYL)ETHOXYDIMETHYLSILANE", "inchikey": "IGMQAYXTTRYCPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13ClOSi/c1-4-7-8(2,3)5-6/h4-5H2,1-3H3", "smiles": "ClC[Si](OCC)(C)C"}, {"compound_id": 3440991, "pref_name": "(E)-[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YL-PROPYL]-BIS(3-PHENYLALLYL)AMINE", "inchikey": "HVILDJJFPBAMPJ-FNCQTZNRSA-N", "inchi": "InChI=1S/C29H28Cl2N4/c30-27-15-16-28(29(31)19-27)26(21-35-23-32-22-33-35)20-34(17-7-13-24-9-3-1-4-10-24)18-8-14-25-11-5-2-6-12-25/h1-16,19,22-23,26H,17-18,20-21H2/b13-7+,14-8+", "smiles": "Clc1ccc(C(CN(C\\C=C\\c2ccccc2)C\\C=C\\c3ccccc3)Cn4cncn4)c(Cl)c1"}, {"compound_id": 3256988, "pref_name": "2,5-BIS(1-PHENYLETHYL)-P-XYLENE", "inchikey": "GWMNFJKPPXCNRA-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-17-15-24(20(4)22-13-9-6-10-14-22)18(2)16-23(17)19(3)21-11-7-5-8-12-21/h5-16,19-20H,1-4H3", "smiles": "C=1C=CC(=CC1)C(C2=CC(=C(C=C2C)C(C=3C=CC=CC3)C)C)C"}, {"compound_id": 3252974, "pref_name": "2-HEXANONE", "inchikey": "QQZOPKMRPOGIEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3", "smiles": "CCCCC(C)=O"}, {"compound_id": 3446460, "pref_name": "4-(6-PHENYL-7-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-2-YL)MORPHOLINE", "inchikey": "FCPKMVQFKHNCRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N4O/c1-3-7-18(8-4-1)20-17-19-9-10-21(26-13-15-28-16-14-26)24-22(19)25-23(20)27-11-5-2-6-12-27/h1,3-4,7-10,17H,2,5-6,11-16H2", "smiles": "C1CCN(CC1)c2nc3nc(ccc3cc2c4ccccc4)N5CCOCC5"}, {"compound_id": 3235803, "pref_name": "DEMETON-O SULFONE", "inchikey": "GZJFADYLHPWSII-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O5PS2/c1-4-11-14(15,12-5-2)13-7-8-16(9,10)6-3/h4-8H2,1-3H3", "smiles": "CCO[P](=S)(OCC)OCC[S](=O)(=O)CC"}, {"compound_id": 3452724, "pref_name": "N-BUTYL-N-METHYL-4-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)BUTAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "AKQVBEPQRVZASO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H51N3O.3ClH/c1-3-4-19-29(2)20-14-15-22-31-25-23-30(24-26-31)21-13-8-6-5-7-9-16-27-32-28-17-11-10-12-18-28;;;/h10-12,17-18H,3-9,13-16,19-27H2,1-2H3;3*1H", "smiles": "Cl.Cl.Cl.CCCCN(C)CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1"}, {"compound_id": 3206527, "pref_name": "ETHYL THIOOXAMATE", "inchikey": "YMBMCMOZIGSBOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO2S/c1-2-7-4(6)3(5)8/h2H2,1H3,(H2,5,8)", "smiles": "CCOC(=O)C(N)=S"}, {"compound_id": 3210880, "pref_name": "MEPHOSFOLAN", "inchikey": "LTQSAUHRSCMPLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3", "smiles": "CCOP(=O)(OCC)N=C1SCC(C)S1"}, {"compound_id": 3458634, "pref_name": "(E)-3-(3,5-DIOXOPYRAZOLIDIN-1-YL)-6-[2-(FURAN-2-YL)ETHENYL]-1,2,4-TRIAZIN-5(2H)-ONE", 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3239648, "pref_name": "4,4'-DIMETHOXYBENZOPHENONE", "inchikey": "RFVHVYKVRGKLNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)C(=O)c1ccc(OC)cc1"}, {"compound_id": 3245665, "pref_name": "2,3-DIHYDRO-2,2-DIMETHYLBENZOFURAN", "inchikey": "UJMGZPCKYHBCKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3", "smiles": "CC1(C)Cc2c(O1)cccc2"}, {"compound_id": 3198425, "pref_name": "1,8-DIISOCYANATO-4-ISOCYANATOMETHYLOCTANE", "inchikey": "RHNNQENFSNOGAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N3O3/c16-9-13-6-2-1-4-12(8-15-11-18)5-3-7-14-10-17/h12H,1-8H2", "smiles": "O=C=NCCCCC(CCCN=C=O)CN=C=O"}, {"compound_id": 3227294, "pref_name": "PENTA-2,4-DIENENITRILE", "inchikey": "STSRVFAXSLNLLI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5N/c1-2-3-4-5-6/h2-4H,1H2", "smiles": "N#CC=CC=C"}, {"compound_id": 3201492, "pref_name": "2-[(3-AZIRIDIN-1-YLPROPIONYL)METHYL]-2-ETHYLPROPANE-1,3-DIYL BIS(AZIRIDINE-1-PROPIONATE)", "inchikey": "ZQJQJCKOJJMMAV-UHFFFAOYSA-N", "inchi": "InChI=1/C21H35N3O5/c1-2-21(15-18(25)3-6-22-9-10-22,16-28-19(26)4-7-23-11-12-23)17-29-20(27)5-8-24-13-14-24/h2-17H2,1H3", "smiles": "O=C(OCC(COC(=O)CCN1CC1)(CC(=O)CCN2CC2)CC)CCN3CC3"}, {"compound_id": 3253002, "pref_name": "(3-CHLORO-2-HYDROXYPROPYL)DODECYLDIMETHYLAMMONIUM CHLORIDE", "inchikey": "JTTBZVHEXMQSMM-UHFFFAOYSA-M", "inchi": "InChI=1/C17H37ClNO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-19(2,3)16-17(20)15-18;/h17,20H,4-16H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].ClCC(O)C[N+](C)(C)CCCCCCCCCCCC"}, {"compound_id": 3238406, "pref_name": "N-(4-NITROPHENYL)ACRYLAMIDE", "inchikey": "DFKKBOJXPCXEGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O3/c1-2-9(12)10-7-3-5-8(6-4-7)11(13)14/h2-6H,1H2,(H,10,12)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)C=C)cc1"}, {"compound_id": 3261955, "pref_name": "BENZENE, 2-METHOXY-1-(1-METHOXYETHOXY)-4-(2-PROPEN-1-YL)-", "inchikey": "MXSPXFPSWIKNOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-5-6-11-7-8-12(13(9-11)15-4)16-10(2)14-3/h5,7-10H,1,6H2,2-4H3", "smiles": "COC(C)Oc1ccc(CC=C)cc1OC"}, {"compound_id": 3250768, "pref_name": "EDOXUDINE", "inchikey": "XACKNLSZYYIACO-DJLDLDEBSA-N", "inchi": "InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1", "smiles": "CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O"}, {"compound_id": 3232827, "pref_name": "2,2',3,4',5',6-HEXABROMOBIPHENYL", "inchikey": "IKIIHEWEIKDZIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H", "smiles": "BrC1=CC(Br)=C(C=C1Br)C1=C(Br)C=CC(Br)=C1Br"}, {"compound_id": 3207502, "pref_name": "MC-(H4)Y(H4)Y", "inchikey": "IGYARPDFSSTKEZ-BQADBAKWSA-N", "inchi": "InChI=1S/C55H77N7O14/c1-30(26-31(2)45(76-8)29-36-12-10-9-11-13-36)14-23-41-32(3)48(66)58-42(54(72)73)24-25-46(65)62(7)35(6)51(69)56-34(5)50(68)60-44(28-38-17-21-40(64)22-18-38)53(71)61-47(55(74)75)33(4)49(67)59-43(52(70)57-41)27-37-15-19-39(63)20-16-37/h9-15,17,19,21,23,26,31-34,37-45,47,63-64H,6,16,18,20,22,24-25,27-29H2,1-5,7-8H3,(H,56,69)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H,61,71)(H,72,73)(H,74,75)/b23-14+,30-26+/t31-,32-,33-,34+,37-,38-,39-,40-,41-,42+,43-,44-,45-,47+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](C[C@H]2C=C[C@H](O)CC2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](C[C@H]2C=C[C@H](O)CC2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3194207, "pref_name": "OXIRANE, MONO[(C10-16-ALKYLOXY)METHYL] DERIVS.", "inchikey": "ZCZCZLVSKGCRTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-16-15-18-16/h16H,2-15H2,1H3", "smiles": "CCCCCCCCCCCCCOCC1CO1"}, {"compound_id": 3255702, "pref_name": "3-PHENYLPROPYL CINNAMATE", "inchikey": "LYRAHIUDQRJGGZ-BUHFOSPRSA-N", "inchi": "InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+", "smiles": "O=C(OCCCc1ccccc1)C=C/c2ccccc2"}, {"compound_id": 3204658, "pref_name": "2-ETHYLVALERIC ACID", "inchikey": "BAZMYXGARXYAEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O2/c1-3-5-6(4-2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)", "smiles": "O=C(O)C(CC)CCC"}, {"compound_id": 3220181, "pref_name": "BENZENESULFONYL CHLORIDE, 2,4,6-TRIMETHYL-", "inchikey": "PVJZBZSCGJAWNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3", "smiles": "Cc1cc(C)c(c(C)c1)S(=O)(=O)Cl"}, {"compound_id": 3455716, "pref_name": "N-[4-CHLORO-2-[[2-(N-CYANO-S-METHYL-SULFONIMIDOYL)-1,1-DIMETHYL-ETHYL]CARBAMOYL]-6-METHYL-PHENYL]-2-(3-CHLORO-2-PYRIDYL)-5-(TRIFLUOROMETHYL)PYRAZOLE-3-CARBOXAMIDE", "inchikey": "HIHJLRJUGHOMOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22Cl2F3N7O3S/c1-13-8-14(25)9-15(21(37)34-23(2,3)11-40(4,39)32-12-30)19(13)33-22(38)17-10-18(24(27,28)29)35-36(17)20-16(26)6-5-7-31-20/h5-10H,11H2,1-4H3,(H,33,38)(H,34,37)", "smiles": "Cc1cc(Cl)cc(C(=O)NC(C)(C)CS(=O)(=NC#N)C)c1NC(=O)c2cc(nn2c3ncccc3Cl)C(F)(F)F"}, {"compound_id": 3444362, "pref_name": "N-[3-CHLORO-2-(4-HYDROXY-PHENYL)-4-OXOAZETIDIN-1YL]ISONICOTINAMIDE", "inchikey": "YOQAUCNUQLHOPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O3/c16-12-13(9-1-3-11(20)4-2-9)19(15(12)22)18-14(21)10-5-7-17-8-6-10/h1-8,12-13,20H,(H,18,21)", "smiles": "Oc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccncc3"}, {"compound_id": 3260942, "pref_name": "2-HYDROXYETHYL ACRYLATE", "inchikey": "OMIGHNLMNHATMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O3/c1-2-5(7)8-4-3-6/h2,6H,1,3-4H2", "smiles": "OCCOC(=O)C=C"}, {"compound_id": 3253123, "pref_name": "ACIBENZOLAR-S-METHYL", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3", "smiles": "CSC(=O)c1cccc2nnsc12"}, {"compound_id": 3198318, "pref_name": "TIDEMBERSAT", "inchikey": "NWHCDESSIHFNIJ-ZWKOTPCHSA-N", "inchi": "InChI=1S/C20H19F2NO4/c1-10(24)11-4-5-16-15(8-11)17(18(25)20(2,3)27-16)23-19(26)12-6-13(21)9-14(22)7-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18+/m0/s1", "smiles": "CC(=O)c1ccc2OC(C)(C)[C@H](O)[C@@H](NC(=O)c3cc(F)cc(F)c3)c2c1"}, {"compound_id": 3193424, "pref_name": "BENZYL N-BENZYLOXYCARBONYL-DL-ALANINATE", "inchikey": "CAFULDPKQDKWIN-AWEZNQCLSA-N", "inchi": "InChI=1/C18H19NO4/c1-14(17(20)22-12-15-8-4-2-5-9-15)19-18(21)23-13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,19,21)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)OCC=2C=CC=CC2)C"}, {"compound_id": 3205008, "pref_name": "TRAMADOL MET 11 -359", "inchikey": "ZUQFIVPXAMERNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO6S/c1-17(2)11-13-9-14(18)7-8-16(13,23-24(19,20)21)12-5-4-6-15(10-12)22-3/h4-6,10,13-14,18H,7-9,11H2,1-3H3,(H,19,20,21)", "smiles": "C1(C(CN(C)C)CC(O)CC1)(OS(=O)(O)=O)c2cc(OC)ccc2"}, {"compound_id": 3243998, "pref_name": "3A,4,7,7A-TETRAHYDRO-4,7-EPOXYISOBENZOFURAN-1,3-DIONE", "inchikey": "QQYNRBAAQFZCLF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h1-6H", "smiles": "O=C1OC(=O)C2C3OC(C=C3)C12"}, {"compound_id": 3427961, "pref_name": "(2R,3R,4S,5R)-2-(4-CHLORO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "GLPYFEIMSDFUHC-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H11ClIN3O4/c12-9-6-4(13)1-16(10(6)15-3-14-9)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2/t5-,7-,8-,11-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(Cl)ncnc23"}, {"compound_id": 3460661, "pref_name": "3-(FURAN-2-YL)-1H-ISOCHROMEN-1-ONE", "inchikey": "WLRXSUYRHKEAAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O3/c14-13-10-5-2-1-4-9(10)8-12(16-13)11-6-3-7-15-11/h1-8H", "smiles": "O=C1OC(=Cc2ccccc12)c3occc3"}, {"compound_id": 3212589, "pref_name": "LEAD DISTEARATE", "inchikey": "UQLDLKMNUJERMK-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H36O2.Pb.2H/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2*2-17H2,1H3,(H,19,20);;;/q;;+4;;/p-2/r2C18H36O2.H2Pb/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);1H2/q;;+4/p-2", "smiles": "[Pb+2].[O-]C(=O)CCCCCCCCCCCCCCCCC.[O-]C(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3245385, "pref_name": "11\u00df-HYDROXY-D-HOMOPREGNA-1,4-DIENE-3,20-DIONE 17A-BUTYRATE", "inchikey": "IYBYNRHXGXDDDS-VRRJBYJJSA-N", "inchi": "InChI=1S/C26H36O5/c1-5-7-22(30)31-26(16(2)27)12-6-8-20-19-10-9-17-14-18(28)11-13-24(17,3)23(19)21(29)15-25(20,26)4/h11,13-14,19-21,23,29H,5-10,12,15H2,1-4H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1", "smiles": "CCCC(=O)O[C@@]1(CCC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)=O"}, {"compound_id": 3224876, "pref_name": "P-METHOXYBENZYL PHENYL CARBONATE", "inchikey": "RMDRWXNFPZIFDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4/c1-17-13-9-7-12(8-10-13)11-18-15(16)19-14-5-3-2-4-6-14/h2-10H,11H2,1H3", "smiles": "COc1ccc(COC(=O)Oc2ccccc2)cc1"}, {"compound_id": 3251209, "pref_name": "2-AMINO-4,6-DIHYDROXYPYRIMIDINE", "inchikey": "IDQNBVFPZMCDDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)", "smiles": "Cc1cc(C)nc(N)n1"}, {"compound_id": 3447635, "pref_name": "ISOTEUFLIFIN", "inchikey": "HUIHUOGNNSDDIV-NFNKRDQUSA-N", "inchi": "InChI=1S/C19H20O6/c1-9-6-13-15-11(2-3-12(20)16(15)17(21)24-13)19(9)7-14(25-18(19)22)10-4-5-23-8-10/h4-5,8-9,11-14,20H,2-3,6-7H2,1H3/t9-,11+,12+,13+,14+,19-/m1/s1", "smiles": "C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@H](CC[C@@H]3O)[C@@]14C[C@H](OC4=O)c5cocc5"}, {"compound_id": 3446895, "pref_name": "2-PHENYLTETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DITHIONE", "inchikey": "XEVNVRZVXJEGHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3S2/c16-11-13-8-4-5-9-14(13)12(17)15(11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2", "smiles": "S=C1N2CCCCN2C(=S)N1c3ccccc3"}, {"compound_id": 3441151, "pref_name": "7-METHOXY-2-(PYRIDIN-3-YL)CHROMAN-4-ONE", "inchikey": "YSEVJHQTVMWHLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3/c1-18-11-4-5-12-13(17)8-14(19-15(12)7-11)10-3-2-6-16-9-10/h2-7,9,14H,8H2,1H3", "smiles": "COc1ccc2C(=O)CC(Oc2c1)c3cccnc3"}, {"compound_id": 3435209, "pref_name": "(1-(3-CHLOROPYRIDIN-2-YL)-5-(2-(ISOPROPYLCARBAMOYL)-6-METHYLPHENYLCARBAMOYL)-1H-PYRAZOL-3-YL)METHYL ACETATE", "inchikey": "RMMWQEPDUQSLSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24ClN5O4/c1-13(2)26-22(31)17-8-5-7-14(3)20(17)27-23(32)19-11-16(12-33-15(4)30)28-29(19)21-18(24)9-6-10-25-21/h5-11,13H,12H2,1-4H3,(H,26,31)(H,27,32)", "smiles": "CC(C)NC(=O)c1cccc(C)c1NC(=O)c2cc(COC(=O)C)nn2c3ncccc3Cl"}, {"compound_id": 3216539, "pref_name": "2,5-DIMETHOXY-4-IODOAMFETAMINE\u00c2\u00a0(DOI)", "inchikey": "BGMZUEKZENQUJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3", "smiles": "COc1cc(CC(C)N)c(OC)cc1I"}, {"compound_id": 3219425, "pref_name": "ETHYL ISOCYANATE", "inchikey": "WUDNUHPRLBTKOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3", "smiles": "CCN=C=O"}, {"compound_id": 3457842, "pref_name": "5-(2,5-DIMETHOXYSTYRYL)-N-P-TOLYL-1,3,4-THIADIAZOL-2-AMINE", "inchikey": "ITPYLHQSXANHAP-IZZDOVSWSA-N", "inchi": "InChI=1S/C19H19N3O2S/c1-13-4-7-15(8-5-13)20-19-22-21-18(25-19)11-6-14-12-16(23-2)9-10-17(14)24-3/h4-12H,1-3H3,(H,20,22)/b11-6+", "smiles": "COc1ccc(OC)c(\\C=C\\c2nnc(Nc3ccc(C)cc3)s2)c1"}, {"compound_id": 3219495, "pref_name": "O,O-BIS(DODECYLPHENYL) S-(PHENYLETHYL) DITHIOPHOSPHATE", "inchikey": "OSJDBBQQIDWTBK-UHFFFAOYSA-N", "inchi": "InChI=1/C44H67O2PS2/c1-4-6-8-10-12-14-16-18-20-23-33-41-35-27-29-37-43(41)45-47(48,49-39(3)40-31-25-22-26-32-40)46-44-38-30-28-36-42(44)34-24-21-19-17-15-13-11-9-7-5-2/h22,25-32,35-39H,4-21,23-24,33-34H2,1-3H3", "smiles": "S=P(OC=1C=CC=CC1CCCCCCCCCCCC)(OC=2C=CC=CC2CCCCCCCCCCCC)SC(C=3C=CC=CC3)C"}, {"compound_id": 3257395, "pref_name": "4-HYDROXY-3,5-DINITROBENZENESULPHONIC ACID", "inchikey": "ITLQEAMJQIBMBN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4N2O8S/c9-6-4(7(10)11)1-3(17(14,15)16)2-5(6)8(12)13/h1-2,9H,(H,14,15,16)", "smiles": "O=[N+]([O-])C1=CC(=CC(=C1O)[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3452252, "pref_name": "1-(2-((6,8-DIFLUOROQUINOLIN-4-YL)AMINO)ETHYL)-3-(2-(TRIFLUOROMETHOXY)PHENYL)UREA", "inchikey": "MDDGPXCOYWIRDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F5N4O2/c20-11-9-12-14(5-6-26-17(12)13(21)10-11)25-7-8-27-18(29)28-15-3-1-2-4-16(15)30-19(22,23)24/h1-6,9-10H,7-8H2,(H,25,26)(H2,27,28,29)", "smiles": "Fc1cc(F)c2nccc(NCCNC(=O)Nc3ccccc3OC(F)(F)F)c2c1"}, {"compound_id": 3444008, "pref_name": "DIMETHYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "CBZWBJNQILAVLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3O4/c1-6-9-19-13(14(17)20-9)12-10(15(21)23-4)7(2)18-8(3)11(12)16(22)24-5/h12,18H,6H2,1-5H3,(H,19,20)", "smiles": "CCc1nc(Cl)c([nH]1)C2C(=C(C)NC(=C2C(=O)OC)C)C(=O)OC"}, {"compound_id": 3213048, "pref_name": "4-BROMOANILINE", "inchikey": "WDFQBORIUYODSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2", "smiles": "Nc1ccc(Br)cc1"}, {"compound_id": 3439435, "pref_name": "1-MORPHOLINO-2-(1-NAPHTHYLOXY)-1-ETHANONE", "inchikey": "LRNMIMFMZSOYDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO3/c18-16(17-8-10-19-11-9-17)12-20-15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2", "smiles": "O=C(COc1cccc2ccccc12)N3CCOCC3"}, {"compound_id": 3226806, "pref_name": "CRYPTOXANTHIN", "inchikey": "DMASLKHVQRHNES-FKKUPVFPSA-N", "inchi": "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1", "smiles": "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C"}, {"compound_id": 2127567, "pref_name": "NORKETOTIFEN", "inchikey": "IYSYPCSSDZBWHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NOS/c20-16-11-13-3-1-2-4-14(13)17(12-5-8-19-9-6-12)15-7-10-21-18(15)16/h1-4,7,10,19H,5-6,8-9,11H2", "smiles": "O=C1Cc2ccccc2C(=C2CCNCC2)c2ccsc21"}, {"compound_id": 3258044, "pref_name": "3-[2-CHLORO-4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]ANILINO]PROPIONONITRILE", "inchikey": "YGSBFXRCXYKFGV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10Cl3N5O2/c16-11-6-9(2-3-14(11)20-5-1-4-19)21-22-15-12(17)7-10(23(24)25)8-13(15)18/h2-3,6-8,20H,1,5H2", "smiles": "N#CCCNC1=CC=C(N=NC2=C(Cl)C=C(C=C2Cl)[N+](=O)[O-])C=C1Cl"}, {"compound_id": 3255953, "pref_name": "2,3,5,6-TETRACHLORO-4-NITROANISOLE", "inchikey": "BGPPUXMKKQMWLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl4NO3/c1-15-7-4(10)2(8)6(12(13)14)3(9)5(7)11/h1H3", "smiles": "COc1c(Cl)c(Cl)c(c(Cl)c1Cl)[N+]([O-])=O"}, {"compound_id": 3214971, "pref_name": "BENURESTAT", "inchikey": "JFZGBMJPJZDNNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(13)12-15/h1-4,15H,5H2,(H,11,14)(H,12,13)", "smiles": "ONC(=O)CNC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3214893, "pref_name": "METHYL S-BENZYL-L-CYSTEINATE HYDROCHLORIDE", "inchikey": "QVJDVOZRQMIIHP-PPHPATTJSA-N", "inchi": "InChI=1/C11H15NO2S.ClH/c1-14-11(13)10(12)8-15-7-9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H", "smiles": "Cl.O=C(OC)C(N)CSCC=1C=CC=CC1"}, {"compound_id": 3206063, "pref_name": "BENZOTHIAZOL-5-AMINE", "inchikey": "UJZYHMZRXGNDFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2S/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H,8H2", "smiles": "Nc1ccc2scnc2c1"}, {"compound_id": 3437258, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3,5-DIMETHYL-4-(2''-CHLOROPHENYLAZO)PYRAZOLE", "inchikey": "FYBNNVCNDVDGOJ-QURGRASLSA-N", "inchi": "InChI=1S/C17H11Cl2N5OS/c1-9-15(22-21-12-5-3-2-4-11(12)19)16(25)24(23-9)17-20-13-7-6-10(18)8-14(13)26-17/h2-8,25H,1H3/b22-21+", "smiles": "Cc1nn(c(O)c1N=Nc2ccccc2Cl)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3258207, "pref_name": "A,A,A',A'-TETRAKIS(TRIFLUOROMETHYL)-M-XYLENE-A,A'-DIOL", "inchikey": "PGUIOHNOYADLMU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H6F12O2/c13-9(14,15)7(25,10(16,17)18)5-2-1-3-6(4-5)8(26,11(19,20)21)12(22,23)24/h1-4,25-26H", "smiles": "FC(F)(F)C(O)(C1=CC=CC(=C1)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3195332, "pref_name": "3-[[4-[(6,7-DICHLOROBENZOTHIAZOL-2-YL)AZO]PHENYL]ETHYLAMINO]PROPIONONITRILE", "inchikey": "WFRRWBDTRFNKAW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15Cl2N5S/c1-2-25(11-3-10-21)13-6-4-12(5-7-13)23-24-18-22-15-9-8-14(19)16(20)17(15)26-18/h4-9H,2-3,11H2,1H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=NC=3C=CC(Cl)=C(Cl)C3S2)C=C1)CC"}, {"compound_id": 3448409, "pref_name": "(+)-HAEDOXAN A", "inchikey": "SVQIUEXUTJVJTM-KTIWSMOXSA-N", "inchi": "InChI=1S/C33H34O14/c1-35-12-26-27(16-5-6-19-21(7-16)42-14-41-19)46-23-9-20(36-2)17(8-22(23)45-26)28-18-11-39-32(33(18,34)13-40-28)47-30-24(37-3)10-25-29(31(30)38-4)44-15-43-25/h5-10,18,26-28,32,34H,11-15H2,1-4H3/t18-,26-,27-,28-,32-,33-/m1/s1", "smiles": "COC[C@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cc6OCOc6c5OC)OC[C@H]34)c(OC)cc2O[C@@H]1c7ccc8OCOc8c7"}, {"compound_id": 3241956, "pref_name": "ESCULENTIC ACID", "inchikey": "JXSVIVRDWWRQRT-SVOQGVCWSA-N", "inchi": "InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24-,26+,27+,28-,29-,30+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O"}, {"compound_id": 3218107, "pref_name": "3,4-DIHYDROXY-TAMOXIFEN", "inchikey": "XFIRLPDGPAOZML-WNAAXNPUSA-N", "inchi": "InChI=1S/C26H29NO3/c1-4-23(19-8-6-5-7-9-19)26(21-12-15-24(28)25(29)18-21)20-10-13-22(14-11-20)30-17-16-27(2)3/h5-15,18,28-29H,4,16-17H2,1-3H3/b26-23+", "smiles": "CC/C(=C(/c1ccc(cc1)OCCN(C)C)c1ccc(c(c1)O)O)/c1ccccc1"}, {"compound_id": 2127027, "pref_name": "INOSITOL", "inchikey": "CDAISMWEOUEBRE-GPIVLXJGSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-", "smiles": "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3453868, "pref_name": "2-(5,7-DIFLUORO-3-INDOLYL)PROPIONIC ACID", "inchikey": "HOPCVKDYTJHMQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9F2NO2/c1-5(11(15)16)8-4-14-10-7(8)2-6(12)3-9(10)13/h2-5,14H,1H3,(H,15,16)", "smiles": "CC(C(=O)O)c1c[nH]c2c(F)cc(F)cc12"}, {"compound_id": 3249189, "pref_name": "AMISULPRIDE-MET 33 -546", "inchikey": "ZGWBSRMMCGPEKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36ClN3O10S/c1-4-27(24,22-19(30)17(28)18(29)20(37-22)23(32)33)8-6-7-12(27)11-26-21(31)13-9-16(38(34,35)5-2)14(25)10-15(13)36-3/h9-10,12,17-20,22,28-30H,4-8,11,25H2,1-3H3,(H,26,31)(H,32,33)", "smiles": "S(=O)(c1c(N)cc(OC)c(C(NCC2N(C3C(C(C(C(O3)C(O)=O)O)O)O)(CCC2)(Cl)CC)=O)c1)(CC)=O"}, {"compound_id": 3459088, "pref_name": "(E)-1,8-PENTADECADIENE", "inchikey": "PQWPWUNWPDVJAA-CCEZHUSRSA-N", "inchi": "InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3,14-15H,1,4-13H2,2H3/b15-14+", "smiles": "CCCCCC\\C=C\\CCCCCC=C"}, {"compound_id": 3207086, "pref_name": "3-FLUORO-O-TOLUIDINE", "inchikey": "SLDLVGFPFFLYBM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8FN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3", "smiles": "FC1=CC=CC(N)=C1C"}, {"compound_id": 3450485, "pref_name": "2,8-DIMETHOXY-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "QXDRCMIAKQJVLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-20-14-3-5-16-12(7-14)9-18-11-19(16)10-13-8-15(21-2)4-6-17(13)18/h3-8H,9-11H2,1-2H3", "smiles": "COc1ccc2N3CN(Cc2c1)c4ccc(OC)cc4C3"}, {"compound_id": 3211741, "pref_name": "TRIPHENYLSILANOL", "inchikey": "NLSXASIDNWDYMI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16OSi/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H", "smiles": "O[Si](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 2123647, "pref_name": "DEXCHLORPHENIRAMINE MALEATE", "inchikey": "DBAKFASWICGISY-DASCVMRKSA-N", "inchi": "InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1", "smiles": "CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3252212, "pref_name": "1,3-DIHYDRO-4-METHYL-2H-IMIDAZOL-2-ONE", "inchikey": "MCSCIFLXNFLCDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2O/c1-3-2-5-4(7)6-3/h2H,1H3,(H2,5,6,7)", "smiles": "Cc1c[nH]c(=O)[nH]1"}, {"compound_id": 3226181, "pref_name": "SODIUM 1,4-DIHEXYL SULFOSUCCINATE", "inchikey": "WVFDILODTFJAPA-UHFFFAOYSA-M", "inchi": "InChI=1/C16H30O7S.Na/c1-3-5-7-9-11-22-15(17)13-14(24(19,20)21)16(18)23-12-10-8-6-4-2;/h14H,3-13H2,1-2H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].CCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3223178, "pref_name": "BENZAMIDE, 2-AMINO-5-CHLORO-", "inchikey": "DNRVZOZGQHHDAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H2,10,11)", "smiles": "NC(=O)c1cc(Cl)ccc1N"}, {"compound_id": 3215732, "pref_name": "2-CHLORO-ISONICOTINIC ACID", "inchikey": "QXCOHSRHFCHCHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)", "smiles": "OC(=O)c1ccnc(Cl)c1"}, {"compound_id": 3216110, "pref_name": "4-(3-OXOBUTYL)PHENYL 2-METHYLBUTYRATE", "inchikey": "DTINVFQEAGADMV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O3/c1-4-11(2)15(17)18-14-9-7-13(8-10-14)6-5-12(3)16/h7-11H,4-6H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)CCC(=O)C)C(C)CC"}, {"compound_id": 3431375, "pref_name": "6-(4-FLUOROPHENYL)-4-(PYRIDIN-3-YLMETHYL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "PYJDJIBVZMGRGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24FN5O2/c26-20-5-3-19(4-6-20)21-7-8-22-24(30-21)31(16-18-2-1-11-27-14-18)25(32)23(29-22)28-15-17-9-12-33-13-10-17/h1-8,11,14,17H,9-10,12-13,15-16H2,(H,28,29)", "smiles": "Fc1ccc(cc1)c2ccc3N=C(NCC4CCOCC4)C(=O)N(Cc5cccnc5)c3n2"}, {"compound_id": 3215498, "pref_name": "(R*,S*)-3-MERCAPTOBUTAN-2-OL", "inchikey": "MJQWABQELVFQJL-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3", "smiles": "OC(C)C(S)C"}, {"compound_id": 3198931, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-[(1R,4S,5R)-4-METHYL-3-OXO-1-BICYCLO[3.1.0]HEXANYL]PROPAN-2-YLOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "WHRPFNIQYJHGRX-RZLXBWJHSA-N", "inchi": "InChI=1S/C16H24O8/c1-6-7-4-16(7,5-8(6)17)15(2,3)24-14-11(20)9(18)10(19)12(23-14)13(21)22/h6-7,9-12,14,18-20H,4-5H2,1-3H3,(H,21,22)/t6-,7+,9-,10-,11+,12-,14?,16+/m0/s1", "smiles": "C[C@H]1[C@H]2C[C@]2(CC1=O)C(C)(C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3428671, "pref_name": "1-(4-CYANOTHIAZOL-2-YL)-3-PHENETHYLTHIOUREA ", "inchikey": "BZAWZCHHJAFXDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4S2/c14-8-11-9-19-13(16-11)17-12(18)15-7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H2,15,16,17,18)", "smiles": 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"CCc1cccc(C)c1Nc1cc2c(cc1)C1(OC(=O)c3ccccc13)c1c(O2)cc(Nc2c(C)cccc2CC)cc1"}, {"compound_id": 3246319, "pref_name": "(S)-2-FLUORO-A-METHYL[1,1'-BIPHENYL]-4-ACETIC ACID", "inchikey": "SYTBZMRGLBWNTM-JTQLQIEISA-N", "inchi": "InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)", "smiles": "C[C@H](C(=O)O)c1ccc(c(F)c1)c2ccccc2"}, {"compound_id": 3230931, "pref_name": "N-(2-HYDROXYETHYL)-N-METHYLPERFLUORO-2-METHYLPROPANESULFONAMIDE", "inchikey": "BMUYUEMLIWGNHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)4(8,5(9,10)11)6(12,13)14/h18H,2-3H2,1H3", "smiles": "CN(CCO)S(=O)(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3200445, "pref_name": "ENSACULIN", "inchikey": "FQELZLMTAPJJOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N2O5/c1-18-19(2)26(29)33-23-17-24(31-4)25(16-20(18)23)32-15-7-10-27-11-13-28(14-12-27)21-8-5-6-9-22(21)30-3/h5-6,8-9,16-17H,7,10-15H2,1-4H3", "smiles": "COc1ccccc1N2CCN(CCCOc3cc4C(=C(C)C(=O)Oc4cc3OC)C)CC2"}, {"compound_id": 3233517, "pref_name": "PROPANOIC ACID, 3-[[BIS(2-METHYLPROPOXY)PHOSPHINOTHIOYL]THIO]-2-METHYL-", "inchikey": "NPRQLWMILWHEDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25O4PS2/c1-9(2)6-15-17(18,16-7-10(3)4)19-8-11(5)12(13)14/h9-11H,6-8H2,1-5H3,(H,13,14)/t11-/m1/s1", "smiles": "CC(C)COP(=S)(OCC(C)C)SCC(C)C(=O)O"}, {"compound_id": 3430942, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-(OXEPAN-4-YLAMINO)CYCLOPENTANECARBOXAMIDE", "inchikey": "YGPLIKOLDGNPAM-VRAFCGOGSA-N", "inchi": "InChI=1S/C24H32F6N2O2/c1-15(2)22(7-5-20(13-22)32-19-4-3-8-34-9-6-19)21(33)31-14-16-10-17(23(25,26)27)12-18(11-16)24(28,29)30/h10-12,15,19-20,32H,3-9,13-14H2,1-2H3,(H,31,33)/t19?,20-,22+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCCOCC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 2321221, "pref_name": "LY2979165", "inchikey": "BBGHHIUQOKQCBW-LDZWZCGGSA-N", "inchi": "InChI=1S/C13H17N5O5S/c1-4(14)9(19)17-13(11(22)23)2-5(24-12-15-3-16-18-12)6-7(8(6)13)10(20)21/h3-8H,2,14H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,15,16,18)/t4-,5+,6-,7-,8-,13-/m0/s1", "smiles": "C[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2nnc[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21"}, {"compound_id": 3260704, "pref_name": "TETRASODIUM ETHYLENETETRACARBOXYLATE", "inchikey": "YNMLGWDINPNEPJ-UHFFFAOYSA-J", "inchi": "InChI=1/C6H4O8.4Na/c7-3(8)1(4(9)10)2(5(11)12)6(13)14;;;;/h(H,7,8)(H,9,10)(H,11,12)(H,13,14);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C(C(=O)[O-])=C(C(=O)[O-])C(=O)[O-]"}, {"compound_id": 3224210, "pref_name": "CYPROHEPTADINE N-GLUCURONIDE", "inchikey": "CQLKKFODLDAYGC-UHFFFAOYSA-O", "inchi": "InChI=1S/C27H29NO6/c1-28(26-24(31)22(29)23(30)25(34-26)27(32)33)14-12-18(13-15-28)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11,22-26,29-31H,12-15H2,1H3/p+1", "smiles": "C[N+]1(CCC(=C2c3ccccc3C=Cc3ccccc23)CC1)C1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3207285, "pref_name": "DIETHYL HYDROXYMETHYLMALONATE", "inchikey": "AADFAKNRCHZLNB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O5/c1-4-12-6(9)8(3,11)7(10)13-5-2/h11H,4-5H2,1-3H3", "smiles": "O=C(OCC)C(O)(C(=O)OCC)C"}, {"compound_id": 3227214, "pref_name": "1-[1-(4-HEPTYLPHENYL)VINYL]-4-PROPOXYBENZENE", "inchikey": "FCRRHENEPCOJGE-UHFFFAOYSA-N", "inchi": "InChI=1/C24H32O/c1-4-6-7-8-9-10-21-11-13-22(14-12-21)20(3)23-15-17-24(18-16-23)25-19-5-2/h11-18H,3-10,19H2,1-2H3", "smiles": "O(C1=CC=C(C=C1)C(=C)C2=CC=C(C=C2)CCCCCCC)CCC"}, {"compound_id": 3214271, "pref_name": "FLUBENDAZOLE", "inchikey": "CPEUVMUXAHMANV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)", "smiles": "COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c1ccc(F)cc1"}, {"compound_id": 3241598, "pref_name": "DI-?-CARBONYLBIS(?5-2,4-CYCLOPENTADIEN-1-YL)DINICKEL", "inchikey": "KNRZLCXRALVSDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2.C5H.2CHO.2Ni/c2*1-2-4-5-3-1;2*1-2;;/h1,4H;1H;2*1H;;/q-3;;2*-1;;", "smiles": "O=[CH-]1[Ni]|2|3|4|5(|[CH-]6C|2=C|3C|4=C|56)[CH-](=O)[Ni]1789%10[CH-]%11[CH-]7[CH-]8[CH-]9[CH-]%10%11"}, {"compound_id": 3239969, "pref_name": "4-[3-(1-ETHOXYETHOXY)-1-METHYLENEPROPYL]-1-METHYLCYCLOHEXENE", "inchikey": "NCYWZQBBJWLPIM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-5-16-14(4)17-11-10-13(3)15-8-6-12(2)7-9-15/h6,14-15H,3,5,7-11H2,1-2,4H3", "smiles": "O(CC)C(OCCC(=C)C1CC=C(C)CC1)C"}, {"compound_id": 3432588, "pref_name": "SIMETRYN", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)", "smiles": "CCNc1nc(NCC)nc(SC)n1"}, {"compound_id": 3428547, "pref_name": "5-(3-CHLORO-BENZYL)-4,4-DIOXO-7-PROP-2-YNYL-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "FUIYMCQHTCWDRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O3S2/c1-2-6-17-13-9-22-10-14(13)23(20,21)18(15(17)19)8-11-4-3-5-12(16)7-11/h1,3-5,7,9-10H,6,8H2", "smiles": "Clc1cccc(CN2C(=O)N(CC#C)c3cscc3S2(=O)=O)c1"}, {"compound_id": 3221963, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 3 EO", "inchikey": "RORAPJYPUDYVBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O7/c1-2-3-4-5-6-7-8-9-10-11-13-26-15-17-28-18-16-27-14-12-22(25)29-20-21(24)19-23/h21,23-24H,2-20H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3429835, "pref_name": "3-ETHYL-4-(4-HEXYLOXYPHENYL)-4H-1,2,4-TRIAZOLE ", "inchikey": "BDOYNFLUUBHBCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3O/c1-3-5-6-7-12-20-15-10-8-14(9-11-15)19-13-17-18-16(19)4-2/h8-11,13H,3-7,12H2,1-2H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2CC"}, {"compound_id": 2131865, "pref_name": "OMBITASVIR", "inchikey": "PIDFDZJZLOTZTM-KHVQSSSXSA-N", "inchi": "InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C"}, {"compound_id": 3451194, "pref_name": "4-((3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-4-OXO-3H-IMIDAZO[4,5-C]PYRIDIN-5(4H)-YL)METHYL)BENZOIC ACID", "inchikey": "YGDYDGDROSOSDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H29N7O3/c1-2-3-8-28-33-27-17-18-38(19-21-11-15-24(16-12-21)32(41)42)31(40)29(27)39(28)20-22-9-13-23(14-10-22)25-6-4-5-7-26(25)30-34-36-37-35-30/h4-7,9-18H,2-3,8,19-20H2,1H3,(H,41,42)(H,34,35,36,37)", "smiles": "CCCCc1nc2C=CN(Cc3ccc(cc3)C(=O)O)C(=O)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6"}, {"compound_id": 3221363, "pref_name": "PERFLUORO-3,5,5-TRIMETHYLHEXANOIC ACID", "inchikey": "HVTQXQHCPONZQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9HF17O2/c10-2(11,1(27)28)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,27,28)", "smiles": "OC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3194779, "pref_name": "N-BENZYLACRYLAMIDE", "inchikey": "OHLHOLGYGRKZMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO/c1-2-10(12)11-8-9-6-4-3-5-7-9/h2-7H,1,8H2,(H,11,12)", "smiles": "C=CC(=O)NCc1ccccc1"}, {"compound_id": 3458964, "pref_name": "[4-(4-OXO-3-PHENYL-2-PHENYLIMINO-THIAZOLIDIN-5-YLIDENEMETHYL)-PHENOXY]-ACETIC ACID", "inchikey": "LLKMHYDZDXYSDG-LPCFMYKTSA-N", "inchi": "InChI=1S/C24H18N2O4S/c27-22(28)16-30-20-13-11-17(12-14-20)15-21-23(29)26(19-9-5-2-6-10-19)24(31-21)25-18-7-3-1-4-8-18/h1-15H,16H2,(H,27,28)/b21-15+,25-24-", "smiles": "OC(=O)COc1ccc(\\C=C/2\\S\\C(=N/c3ccccc3)\\N(C2=O)c4ccccc4)cc1"}, {"compound_id": 3229071, "pref_name": "2,5-DIMETHYLSULFANILIC ACID", "inchikey": "QTYQPEBQHHUSIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,9H2,1-2H3,(H,10,11,12)", "smiles": "Cc1cc(c(C)cc1N)S(=O)(=O)O"}, {"compound_id": 3453601, "pref_name": "N-(2-BROMOBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "BPZHPDJXOVPLLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrN2O/c11-9-4-2-1-3-8(9)7-13-10-12-5-6-14-10/h1-4H,5-7H2,(H,12,13)", "smiles": "Brc1ccccc1CNC2=NCCO2"}, {"compound_id": 3195102, "pref_name": "DISODIUM 3-[[4'-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXYNAPHTHALENE-1-SULPHONATE", "inchikey": "PHBXSOKXCTZJBO-UHFFFAOYSA-L", "inchi": "InChI=1/C34H27N5O10S2.2Na/c1-48-28-14-18(7-11-25(28)36-38-27-17-30(50(42,43)44)23-5-3-4-6-24(23)33(27)40)19-8-12-26(29(15-19)49-2)37-39-32-31(51(45,46)47)16-20-13-21(35)9-10-22(20)34(32)41;;/h3-17,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=C(N)C=CC2=C(O)C1N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C=C(C=6C=CC=CC6C5O)S(=O)(=O)[O-])C(OC)=C4"}, {"compound_id": 3239971, "pref_name": "PENTAETHYLBENZENE", "inchikey": "JREJWHNDQOGSQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26/c1-6-12-11-13(7-2)15(9-4)16(10-5)14(12)8-3/h11H,6-10H2,1-5H3", "smiles": "CCc1cc(CC)c(CC)c(CC)c1CC"}, {"compound_id": 3256545, "pref_name": "1-[3-[[2-(2-OXO-1-PYRROLIDINYL)ETHYL]AMINO]PROPYL]PYRROLIDIN-2-ONE", "inchikey": "MUCSTYUPDPKVFF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H23N3O2/c17-12-4-1-8-15(12)10-3-6-14-7-11-16-9-2-5-13(16)18/h14H,1-11H2", "smiles": "O=C1N(CCNCCCN2C(=O)CCC2)CCC1"}, {"compound_id": 3441602, "pref_name": "(E)-13-(2-CHLORO-6-FLUOROBENZYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "FWNBOUXIDQPHIJ-KOEQRZSOSA-N", "inchi": "InChI=1S/C21H30ClFN2O2/c22-19-11-9-12-20(23)18(19)16-27-25-17-10-7-5-3-1-2-4-6-8-13-21(26)24-15-14-17/h9,11-12H,1-8,10,13-16H2,(H,24,26)/b25-17+", "smiles": "Fc1cccc(Cl)c1CO\\N=C\\2/CCCCCCCCCCC(=O)NCC2"}, {"compound_id": 3197883, "pref_name": "2-FLUORO-5-METHOXYBENZALDEHYDE", "inchikey": "DKIQXHIAEMGZGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FO2/c1-11-7-2-3-8(9)6(4-7)5-10/h2-5H,1H3", "smiles": "COc1ccc(F)c(C=O)c1"}, {"compound_id": 2124494, "pref_name": "LINCOMYCIN HYDROCHLORIDE", "inchikey": "LFZGYTBWUHCAKF-DCNJEFSFSA-N", "inchi": "InChI=1S/C18H34N2O6S.ClH.H2O/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H;1H2/t9-,10-,11+,12-,13+,14-,15-,16-,18-;;/m1../s1", "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1.Cl.O"}, {"compound_id": 3428864, "pref_name": "N-{4-[3-BUTYL-5-(4-CHLORO-BENZYLSULFANYL)-[1,2,4]TRIAZOL-4-YLMETHYL]-PHENYL}-PHTHALAMIC ACID ", "inchikey": "IRLNKXAOESAHHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27ClN4O3S/c1-2-3-8-25-31-32-28(37-18-20-9-13-21(29)14-10-20)33(25)17-19-11-15-22(16-12-19)30-26(34)23-6-4-5-7-24(23)27(35)36/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,30,34)(H,35,36)", "smiles": "CCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3261351, "pref_name": "5-(3-ETHYLBENZOTHIAZOL-2(3H)-YLIDENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-ETHANESULPHONIC ACID", "inchikey": "GGHDIYKCZSGHKB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N2O4S4/c1-2-15-9-5-3-4-6-10(9)22-13(15)11-12(17)16(14(21)23-11)7-8-24(18,19)20/h3-6H,2,7-8H2,1H3,(H,18,19,20)", "smiles": "O=C1C(SC(=S)N1CCS(=O)(=O)O)=C2SC=3C=CC=CC3N2CC"}, {"compound_id": 3255124, "pref_name": "8,11,14,17-EICOSATETRAENOIC ACID", "inchikey": "HQPCSDADVLFHHO-GFRMADBLSA-N", "inchi": "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3+,7-6+,10-9+,13-12+", "smiles": "CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCC(O)=O"}, {"compound_id": 3231105, "pref_name": "N-METHYL-2,4-DINITROANILINE", "inchikey": "IQEJEZOCXWJNKR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3", "smiles": "O=[N+]([O-])C1=CC=C(NC)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3221065, "pref_name": "VINYL NONAN-1-OATE", "inchikey": "NWJTZFZQVYJIHU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h4H,2-3,5-10H2,1H3", "smiles": "O=C(OC=C)CCCCCCCC"}, {"compound_id": 3248788, "pref_name": "PHOSPHONIC ACID, [[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]METHYL]-, DIETHYL ESTER", "inchikey": "GJDRKHHGPHLVNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33O4P/c1-9-22-24(21,23-10-2)13-14-11-15(18(3,4)5)17(20)16(12-14)19(6,7)8/h11-12,20H,9-10,13H2,1-8H3", "smiles": "CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)OCC"}, {"compound_id": 3230934, "pref_name": "CARBOXYATRACTYLOSIDE", "inchikey": "FPJGZZYAZUKPAD-WWJHHVHBSA-L", "inchi": "InChI=1S/C31H46O18S2.2K/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38;;/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-;;/m1../s1", "smiles": "CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)[O-])C(=O)[O-])[C@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O.[K+].[K+]"}, {"compound_id": 3230725, "pref_name": "ETHANE, 2-CHLORO-1,1-DIMETHOXY-", "inchikey": "CRZJPEIBPQWDGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9ClO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3", "smiles": "COC(CCl)OC"}, {"compound_id": 3202758, "pref_name": "POTASSIUM STEARATE", "inchikey": "ANBFRLKBEIFNQU-UHFFFAOYSA-M", "inchi": "InChI=1/C18H36O2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1", "smiles": "[K+].CCCCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3246253, "pref_name": "9-DICYANOMETHYLENE-2,4,7-TRINITROFLUORENE", "inchikey": "POJAQDYLPYBBPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H5N5O6/c17-6-8(7-18)15-12-3-9(19(22)23)1-2-11(12)16-13(15)4-10(20(24)25)5-14(16)21(26)27/h1-5H", "smiles": "[O-][N+](=O)c1cc2c(cc1)c1c(cc(cc1C2=C(C#N)C#N)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3432675, "pref_name": "ETHYL 3-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-CHLOROBENZO[D]THIAZOL-2-YLTHIO)PROPANOATE", "inchikey": "HGLVPHILIRYFQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN3O4S2/c1-5-25-14(23)6-7-27-16-20-11-9-12(10(19)8-13(11)28-16)22-17(24)26-15(21-22)18(2,3)4/h8-9H,5-7H2,1-4H3", "smiles": "CCOC(=O)CCSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Cl)cc2s1"}, {"compound_id": 3205632, "pref_name": "SODIUM 2-OXIDO-N-(4-METHOXYPHENYL)-11H-BENZO[A]CARBAZOLE-3-CARBOXAMIDATE", "inchikey": "HQEPJBFYKHMKFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N2O3/c1-29-15-8-6-14(7-9-15)25-24(28)22-17-10-11-18-16-4-2-3-5-20(16)26-23(18)19(17)12-13-21(22)27/h2-13,26-27H,1H3,(H,25,28)", "smiles": "[Na+].COc1ccc(NC(=O)c2c([O-])ccc3c4[nH]c5ccccc5c4ccc23)cc1"}, {"compound_id": 3210651, "pref_name": "N1 C13 ALKANOLAMIDE", "inchikey": "QIGYRHZXILJBGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17/h17H,2-14H2,1H3,(H,16,18)", "smiles": "OCCNC(CCCCCCCCCCCC)=O"}, {"compound_id": 3219762, "pref_name": "POLYMIXIN B SULFATE", "inchikey": "HFMDLUQUEXNBOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33+,34-,36+,37+,38-,39+,40-,41+,42+,43-,45-,46-/m0/s1", "smiles": "CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)Cc2ccccc2)CC(C)C)CCN)CCN)C(C)O.OS(=O)(=O)O"}, {"compound_id": 3217691, "pref_name": "[(1-OXOALLYL)AMINO]OCTADECANESULPHONIC ACID", "inchikey": "ZELMCNGBZNDREZ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H41NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(27(24,25)26)22-20(23)4-2/h4,21H,2-3,5-19H2,1H3,(H,22,23)(H,24,25,26)", "smiles": "O=C(C=C)NC(CCCCCCCCCCCCCCCCC)S(=O)(=O)O"}, {"compound_id": 3256662, "pref_name": "4-TERT-BUTYLCYCLOHEXYL HEXANOATE", "inchikey": "BSARXNDZALPCHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O2/c1-5-6-7-8-15(17)18-14-11-9-13(10-12-14)16(2,3)4/h13-14H,5-12H2,1-4H3", "smiles": "CCCCCC(=O)OC1CCC(CC1)C(C)(C)C"}, {"compound_id": 3249963, "pref_name": "4-PHENYLCYCLOHEXANONE", "inchikey": "YKAYMASDSHFOGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2", "smiles": "O=C1CCC(CC1)c1ccccc1"}, {"compound_id": 3433137, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(1-(2-CHLOROPHENYL)-2-(CYCLOHEXYLAMINO)-2-OXOETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "JQSOINLKTLCEEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26Cl2N4O2S/c1-15-12-13-18(14-21(15)27)31(25(33)23-16(2)29-30-34-23)22(19-10-6-7-11-20(19)26)24(32)28-17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3ccccc3Cl)C(=O)c4snnc4C"}, {"compound_id": 3244843, "pref_name": "ETHANOL, 2,2-[[2-(5-NITRO-2-FURANYL)-4-QUINAZOLINYL]IMINO]BIS- (9CI)", "inchikey": "AUEOHSUMWXAPBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O5/c21-9-7-19(8-10-22)16-11-3-1-2-4-12(11)17-15(18-16)13-5-6-14(25-13)20(23)24/h1-6,21-22H,7-10H2", "smiles": "OCCN(CCO)c1nc(nc2ccccc12)c3oc(cc3)[N+]([O-])=O"}, {"compound_id": 3207002, "pref_name": "2-(3,4-DICHLOROPHENYL)-2,4-DIHYDRO-5-METHYL-3H-PYRAZOL-3-ONE", "inchikey": "NPLZMVKJNPOHRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Cl2N2O/c1-6-4-10(15)14(13-6)7-2-3-8(11)9(12)5-7/h2-3,5H,4H2,1H3", "smiles": "CC1=NN(C(=O)C1)c1cc(Cl)c(Cl)cc1"}, {"compound_id": 3206230, "pref_name": "2-BORNYL METHACRYLATE", "inchikey": "IAXXETNIOYFMLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h10-11H,1,6-8H2,2-5H3", "smiles": "CC(=C)C(=O)OC1CC2CCC1(C)C2(C)C"}, {"compound_id": 3452508, "pref_name": "ETHYL 4-(3-CYANO-4,6-DIMETHYLPYRIDIN-2-YLTHIO)BUTANOATE", "inchikey": "RYQJCILJTQJWIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O2S/c1-4-18-13(17)6-5-7-19-14-12(9-15)10(2)8-11(3)16-14/h8H,4-7H2,1-3H3", "smiles": "CCOC(=O)CCCSc1nc(C)cc(C)c1C#N"}, {"compound_id": 3219874, "pref_name": "ETHYL PENTADECANOATE", "inchikey": "PTEYJUIKYIKULL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCCCCCCCC(=O)OCC"}, {"compound_id": 3435787, "pref_name": "2-(2-ETHOXY-5-(4-PHENYLPIPERAZIN-1-YLSULFONYL)PHENYL)PYRIDO[2,3-D]PYRIMIDIN-4(3H)-ONE", "inchikey": "UYXANCCPUHHCFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N5O4S/c1-2-34-22-11-10-19(17-21(22)24-27-23-20(25(31)28-24)9-6-12-26-23)35(32,33)30-15-13-29(14-16-30)18-7-4-3-5-8-18/h3-12,17H,2,13-16H2,1H3,(H,26,27,28,31)", "smiles": "CCOc1ccc(cc1C2=Nc3ncccc3C(=O)N2)S(=O)(=O)N4CCN(CC4)c5ccccc5"}, {"compound_id": 3258237, "pref_name": "TESTOSTERONE VALERATE", "inchikey": "UCNQPYVHDCHENM-CGRIZKAYSA-N", "inchi": "InChI=1S/C24H36O3/c1-4-5-6-22(26)27-21-10-9-19-18-8-7-16-15-17(25)11-13-23(16,2)20(18)12-14-24(19,21)3/h15,18-21H,4-14H2,1-3H3/t18-,19-,20-,21-,23-,24-/m0/s1", "smiles": "CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3428098, "pref_name": "OLEANOLIC_ACID", "inchikey": "MIJYXULNPSFWEK-GTOFXWBISA-N", "inchi": "InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3438905, "pref_name": "3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-2-(4-METHOXYPHENYL)-5-(4-PYRIDIN-2-YL-PIPERAZIN-1-YLMETHYL)-THIAZOLIDIN-4-ONE", "inchikey": "POYPFFFZHMNIBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H41N9O5S/c1-26-23-36(51)55-33-24-31(16-17-32(26)33)54-41-45-39(44-40(46-41)47(2)3)43-28-10-12-29(13-11-28)50-37(52)34(56-38(50)27-8-14-30(53-4)15-9-27)25-48-19-21-49(22-20-48)35-7-5-6-18-42-35/h5-18,23-24,34,38H,19-22,25H2,1-4H3,(H,43,44,45,46)", "smiles": "COc1ccc(cc1)C2SC(CN3CCN(CC3)c4ccccn4)C(=O)N2c5ccc(Nc6nc(Oc7ccc8C(=CC(=O)Oc8c7)C)nc(n6)N(C)C)cc5"}, {"compound_id": 2319222, "pref_name": "CHLORPHENOXAMINE", "inchikey": "KKHPNPMTPORSQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3", "smiles": "CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1"}, {"compound_id": 2123826, "pref_name": "ENASIDENIB MESYLATE", "inchikey": "ORZHZQZYWXEDDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F6N7O.CH4O3S/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25;1-5(2,3)4/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32);1H3,(H,2,3,4)", "smiles": "CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.CS(=O)(=O)O"}, {"compound_id": 3434034, "pref_name": "METHYL 6-(2-NITROPHENYLSULFONYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "WMAZPIOMHWZHGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13N3O6S/c1-29-20(24)12-6-4-7-13-18(12)21-14-8-5-11-17(19(14)22-13)30(27,28)16-10-3-2-9-15(16)23(25)26/h2-11H,1H3", "smiles": "COC(=O)c1cccc2nc3c(cccc3nc12)S(=O)(=O)c4ccccc4[N+](=O)[O-]"}, {"compound_id": 3254563, "pref_name": "1-ETHYL-4-[(1-ETHYL-4(1H)-QUINOLYLIDENE)METHYL]QUINOLINIUM IODIDE", "inchikey": "BFVPXROCOCTNOP-UHFFFAOYSA-M", "inchi": "InChI=1/C23H23N2.HI/c1-3-24-15-13-18(20-9-5-7-11-22(20)24)17-19-14-16-25(4-2)23-12-8-6-10-21(19)23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=CC2=C(C1)C(C=CN2CC)=CC3=CC=[N+](C=4C=CC=CC34)CC"}, {"compound_id": 3240988, "pref_name": "2-HYDROXYPROPYL STEARATE", "inchikey": "FKOKUHFZNIUSLW-UHFFFAOYSA-N", "inchi": "InChI=1/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3", "smiles": "O=C(OCC(O)C)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3243804, "pref_name": "5-[[4-[[[[4-[(4-CHLORO-3-SULPHOPHENYL)AZO]-2-ETHOXY-5-METHYLPHENYL]AMINO]CARBONYL]AMINO]PHENYL]AZO]SALICYLIC ACID", "inchikey": "FTKOABBAIOOXDP-UHFFFAOYSA-N", "inchi": "InChI=1/C29H25ClN6O8S/c1-3-44-26-15-23(36-35-20-8-10-22(30)27(14-20)45(41,42)43)16(2)12-24(26)32-29(40)31-17-4-6-18(7-5-17)33-34-19-9-11-25(37)21(13-19)28(38)39/h4-15,37H,3H2,1-2H3,(H,38,39)(H2,31,32,40)(H,41,42,43)", "smiles": "O=C(O)C1=CC(N=NC2=CC=C(C=C2)NC(=O)NC3=CC(=C(N=NC4=CC=C(Cl)C(=C4)S(=O)(=O)O)C=C3OCC)C)=CC=C1O"}, {"compound_id": 3216940, "pref_name": "DIISONONYLNAPHTHALENE", "inchikey": "ULFCXONFZSPCEM-UHFFFAOYSA-N", "inchi": "InChI=1/C28H44/c1-23(2)13-9-5-7-11-15-25-17-19-27-20-18-26(22-28(27)21-25)16-12-8-6-10-14-24(3)4/h17-24H,5-16H2,1-4H3", "smiles": "C=1C=C(C=C2C=C(C=CC12)CCCCCCC(C)C)CCCCCCC(C)C"}, {"compound_id": 3195703, "pref_name": "SODIUM 2-(2-DODECYLOXYETHOXY)ETHYL SULPHATE", "inchikey": "CJWXGVNXFJTQFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O6S/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-14-21-15-16-22-23(17,18)19/h2-16H2,1H3,(H,17,18,19)", "smiles": "CCCCCCCCCCCCOCCOCCOS(O)(=O)=O"}, {"compound_id": 3235813, "pref_name": "20-ETHYL-8-HYDROXY-1,16-DIMETHOXY-4-(METHOXYMETHYL)ACONITAN-14-YL ACETATE (14-O-ACETYL-TALATISAMINE)", "inchikey": "ZHYCSYOPFIUANO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H41NO6/c1-6-27-12-24(13-30-3)8-7-20(32-5)26-16-9-15-18(31-4)11-25(29,17(23(26)27)10-19(24)26)21(16)22(15)33-14(2)28/h15-23,29H,6-13H2,1-5H3", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)COC"}, {"compound_id": 3437406, "pref_name": "2-(3-(2-ETHOXYBENZYLIDENE)-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "ALFWZABUTJFCMK-LFIBNONCSA-N", "inchi": "InChI=1S/C21H21NO4/c1-3-26-18-10-5-4-8-15(18)11-16-12-22(13-19(23)24)20-14(2)7-6-9-17(20)21(16)25/h4-11H,3,12-13H2,1-2H3,(H,23,24)/b16-11+", "smiles": "CCOc1ccccc1\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O"}, {"compound_id": 3452307, "pref_name": "2-(2-((4-HYDROXY-3-METHOXYBENZYLIDENE)HYDRAZONO)-3-PHENYL-2,3-DIHYDROTHIAZOL-4-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "VTPWKKLZDXCXNV-NFRIGNNNSA-N", "inchi": "InChI=1S/C23H17N3O4S/c1-30-22-11-15(7-9-21(22)29)13-24-25-23-26(16-5-3-2-4-6-16)19(14-31-23)18-12-17(27)8-10-20(18)28/h2-14,29H,1H3/b24-13+,25-23-", "smiles": "COc1cc(\\C=N\\N=C\\2/SC=C(N2c3ccccc3)C4=CC(=O)C=CC4=O)ccc1O"}, {"compound_id": 3242282, "pref_name": "5-AMINO-2-(3,4-DIMETHOXYPHENYL)-2-(PROPAN-2-YL)PENTANENITRILE", "inchikey": "UCWOSFAANAZHKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9,17H2,1-4H3", "smiles": "COc1ccc(cc1OC)C(CCCN)(C#N)C(C)C"}, {"compound_id": 3205589, "pref_name": "CHLOROACETYL ISOCYANATE", "inchikey": "MOVMEFHWBOWMFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2ClNO2/c4-1-3(7)5-2-6/h1H2", "smiles": "ClCC(=O)N=C=O"}, {"compound_id": 3439223, "pref_name": "7-(4-DIMETHYLAMINO-6-{4-[(4-METHYL-BENZYLIDENE)-AMINO]-PHENYLAMINO}-[1,3,5]TRIAZIN-2-YLOXY)-4-METHYL-CHROMEN-2-ONE", "inchikey": "ULRJEOWVDHNNJZ-OCSSWDANSA-N", "inchi": "InChI=1S/C29H26N6O3/c1-18-5-7-20(8-6-18)17-30-21-9-11-22(12-10-21)31-27-32-28(35(3)4)34-29(33-27)37-23-13-14-24-19(2)15-26(36)38-25(24)16-23/h5-17H,1-4H3,(H,31,32,33,34)/b30-17+", "smiles": "CN(C)c1nc(Nc2ccc(cc2)\\N=C\\c3ccc(C)cc3)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n1"}, {"compound_id": 3198774, "pref_name": "1,1,3,3,5,5,7,7,9,9,11,11-DODECAMETHYLHEXASILOXANE-1,11-DIOL", "inchikey": "ACOILBOPXXVUQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H38O7Si6/c1-20(2,13)15-22(5,6)17-24(9,10)19-25(11,12)18-23(7,8)16-21(3,4)14/h13-14H,1-12H3", "smiles": "C[Si](C)(O)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O"}, {"compound_id": 3439774, "pref_name": "N'-(1-(4-METHYLPHENYL)ETHYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "LKDQXJACACAOLV-GHRIWEEISA-N", "inchi": "InChI=1S/C16H20N4O2/c1-11-4-7-14(8-5-11)13(3)17-18-15(21)10-20-16(22)9-6-12(2)19-20/h4-5,7-8H,6,9-10H2,1-3H3,(H,18,21)/b17-13+", "smiles": "C\\C(=N/NC(=O)CN1N=C(C)CCC1=O)\\c2ccc(C)cc2"}, {"compound_id": 3234326, "pref_name": "AMINES, TALLOW, 6+3 EO (R=CH3)", "inchikey": "DSJQNZLKBMJBQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41NO9/c1-20(2-6-23-10-12-25-8-4-21)3-7-24-11-14-27-16-18-29-19-17-28-15-13-26-9-5-22/h21-22H,2-19H2,1H3", "smiles": "OCCOCCOCCN(C)CCOCCOCCOCCOCCOCCO"}, {"compound_id": 3198609, "pref_name": "1-(OCTADECYLAMINO)PROPAN-2-OL", "inchikey": "XXKKEQGUJLLOJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21(2)23/h21-23H,3-20H2,1-2H3", "smiles": "OC(C)CNCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3252168, "pref_name": "2-AMINOPROPYL (9Z,12Z)-OCTADECA-9,12-DIENOATE", "inchikey": 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"4-((1E)-2-CYCLOPROPYLVINYL)(4S)-6-CHLORO-4-(TRIFLUOROMETHYL)-1,3,4-TRIHYDROQUINAZOLIN-2-ONE", "inchikey": "UXDWYQAXEGVSPS-GFUIURDCSA-N", "inchi": "InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)/b6-5+/t13-/m0/s1", "smiles": "FC(F)(F)[C@]1(NC(=O)Nc2ccc(Cl)cc12)C=CC3CC3"}, {"compound_id": 3233811, "pref_name": "ETHYL TETRAHYDRO-2-METHYL-5-OXOFURAN-2-ACETATE", "inchikey": "XPHDAEADNYTVAU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O4/c1-3-12-8(11)6-9(2)5-4-7(10)13-9/h3-6H2,1-2H3", "smiles": "O=C(OCC)CC1(OC(=O)CC1)C"}, {"compound_id": 3261334, "pref_name": "4-(DIETHYLAMINO)-2-BUTYN-1-OL", "inchikey": "ACGZBRWTWOZSFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO/c1-3-9(4-2)7-5-6-8-10/h10H,3-4,7-8H2,1-2H3", "smiles": "CCN(CC)CC#CCO"}, {"compound_id": 3244638, "pref_name": "METHYL 2-OXO-2,3-DIHYDRO-1H-INDOLE-6-CARBOXYLATE", "inchikey": "YFTGUNWFFVDLNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3/c1-14-10(13)7-3-2-6-5-9(12)11-8(6)4-7/h2-4H,5H2,1H3,(H,11,12)", "smiles": "COC(=O)c1ccc2CC(=O)Nc2c1"}, {"compound_id": 3245615, "pref_name": "BENZENAMINE, 4,4'-METHYLENEBIS[2-METHYL-6-(1-METHYLETHYL)-", "inchikey": "FLNVGZMDLLIECD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N2/c1-12(2)18-10-16(7-14(5)20(18)22)9-17-8-15(6)21(23)19(11-17)13(3)4/h7-8,10-13H,9,22-23H2,1-6H3", "smiles": "CC(C)c1cc(Cc2cc(C)c(N)c(c2)C(C)C)cc(C)c1N"}, {"compound_id": 3452640, "pref_name": "(Z)-ETHYL-5-((1-(3-(DIMETHYLAMINO)PROPYL)-5-FLUORO-2-OXOINDOLIN-3-YLIDENE)METHYL)-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXYLATE HYDROCHLORIDE", "inchikey": "AAQOPVSFNRIIHO-AAKIMCHBSA-N", "inchi": "InChI=1S/C23H28FN3O3.ClH/c1-6-30-23(29)21-14(2)19(25-15(21)3)13-18-17-12-16(24)8-9-20(17)27(22(18)28)11-7-10-26(4)5;/h8-9,12-13,25H,6-7,10-11H2,1-5H3;1H/b18-13-;", "smiles": "Cl.CCOC(=O)c1c(C)[nH]c(\\C=C\\2/C(=O)N(CCCN(C)C)c3ccc(F)cc23)c1C"}, {"compound_id": 3224243, "pref_name": "8-HYDROXY-MIRTAZAPINE", "inchikey": "WKBHWUSDTGYZBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O/c1-19-8-9-20-15(11-19)14-5-3-2-4-12(14)10-13-6-7-16(21)18-17(13)20/h2-7,15H,8-11H2,1H3,(H,18,21)", "smiles": "CN1CCN2C(C1)c1ccccc1Cc1ccc(nc21)O"}, {"compound_id": 3231804, "pref_name": "2-CHLORO-N-(1-METHYLETHYL)ACETAMIDE", "inchikey": "GYPNJSBBOATUPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10ClNO/c1-4(2)7-5(8)3-6/h4H,3H2,1-2H3,(H,7,8)", "smiles": "CC(C)NC(=O)CCl"}, {"compound_id": 3222565, "pref_name": "P-(4,5-DIHYDRO-3,4-DIMETHYL-5-OXO-1H-PYRAZOL-1-YL)BENZENESULPHONIC ACID", "inchikey": "VFNOFXXKKALBEP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O4S/c1-7-8(2)12-13(11(7)14)9-3-5-10(6-4-9)18(15,16)17/h3-7H,1-2H3,(H,15,16,17)", "smiles": "O=C1N(N=C(C)C1C)C2=CC=C(C=C2)S(=O)(=O)O"}, {"compound_id": 3248230, "pref_name": "3-CHLORO-1,2,4-TRIAZOLE", "inchikey": "QGOUKZPSCTVYLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2ClN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)", "smiles": "Clc1ncn[nH]1"}, {"compound_id": 2123947, "pref_name": "ETRAVIRINE", "inchikey": "PYGWGZALEOIKDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)", "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br"}, {"compound_id": 3231472, "pref_name": "4-MORPHOLINEPROPANESULFONIC ACID", "inchikey": "DVLFYONBTKHTER-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)", "smiles": "OS(=O)(=O)CCCN1CCOCC1"}, {"compound_id": 3261416, "pref_name": "23-HYDROXY-3,6,9,12,15,18,21-HEPTAOXATRICOSYL PALMITATE", "inchikey": "RZAXZESLSAEIPT-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCCCC"}, {"compound_id": 3226948, "pref_name": "2-[[5-(ACETYLAMINO)-4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-2-ETHOXYPHENYL][2-(ACETYLOXY)ETHYL]AMINO]ETHYL CHLOROACETATE", "inchikey": "FNKHTULLWWVLBC-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26BrClN6O10/c1-4-40-22-12-19(28-29-24-17(25)9-16(31(36)37)10-21(24)32(38)39)18(27-14(2)33)11-20(22)30(5-7-41-15(3)34)6-8-42-23(35)13-26/h9-12H,4-8,13H2,1-3H3,(H,27,33)", "smiles": "O=C(OCCN(C1=CC(NC(=O)C)=C(N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=C1OCC)CCOC(=O)CCl)C"}, {"compound_id": 3262260, "pref_name": "2-CHLORO-4-NITRO-1H-IMIDAZOLE", "inchikey": "BOJZBRDIZUHTCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2ClN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6)", "smiles": "[O-][N+](=O)c1cnc(Cl)[nH]1"}, {"compound_id": 3194641, "pref_name": "2-{4-[ETHYL(2-HYDROXYETHYL)AMINO]-2-NITROANILINO}ETHAN-1-OL", "inchikey": "SSRBPSAPLFYFAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3O4/c1-2-14(6-8-17)10-3-4-11(13-5-7-16)12(9-10)15(18)19/h3-4,9,13,16-17H,2,5-8H2,1H3", "smiles": "CCN(CCO)c1ccc(NCCO)c(c1)[N+]([O-])=O"}, {"compound_id": 2324309, "pref_name": "GET-73", "inchikey": "QLZOWJNFLXSDSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16F3NO2/c1-19-8-2-3-12(18)17-9-10-4-6-11(7-5-10)13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H,17,18)", "smiles": "COCCCC(=O)NCc1ccc(C(F)(F)F)cc1"}, {"compound_id": 3223177, "pref_name": "CYCLOHEXANOL, PENTYL-, ACETATE", "inchikey": "PXKHJCMKWLCRFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-3-4-6-9-13(15-12(2)14)10-7-5-8-11-13/h3-11H2,1-2H3", "smiles": "CCCCCC1(CCCCC1)OC(=O)C"}, {"compound_id": 3250197, "pref_name": "TRISODIUM 7-[[4-CHLORO-6-[(3-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]METHYLAMINO]-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "MBAYVHBJJXOOIY-UHFFFAOYSA-K", "inchi": "InChI=1/C26H20ClN7O10S3.3Na/c1-34(26-30-24(27)29-25(31-26)28-15-5-4-6-17(13-15)45(36,37)38)16-9-10-18-14(11-16)12-21(47(42,43)44)22(23(18)35)33-32-19-7-2-3-8-20(19)46(39,40)41;;;/h2-13,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,28,29,30,31);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)N(C=3C=CC=4C(C3)=CC(=C(N=NC=5C=CC=CC5S(=O)(=O)[O-])C4O)S(=O)(=O)[O-])C"}, {"compound_id": 3442783, "pref_name": "(2S,4AS,6AS,6BR,8AR,10S,12AS,12BR,14BR)-10-HYDROXY-2,4A,6A,6B,9,9,12A-HEPTAMETHYL-13-OXO-N-(6-(5-((3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTANAMIDO)HEXYL)-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-2-CARBOXAMIDE", "inchikey": "KNWYGWKFMYHRQG-QOICZXSYSA-N", "inchi": "InChI=1S/C46H74N4O5S/c1-41(2)34-16-19-46(7)38(44(34,5)18-17-35(41)52)32(51)26-29-30-27-43(4,21-20-42(30,3)22-23-45(29,46)6)39(54)48-25-13-9-8-12-24-47-36(53)15-11-10-14-33-37-31(28-56-33)49-40(55)50-37/h26,30-31,33-35,37-38,52H,8-25,27-28H2,1-7H3,(H,47,53)(H,48,54)(H2,49,50,55)/t30-,31-,33-,34-,35-,37-,38+,42+,43-,44-,45+,46+/m0/s1", "smiles": "CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)NCCCCCCNC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67"}, {"compound_id": 3248933, "pref_name": "CHLORMADINONE", "inchikey": "VUHJZBBCZGVNDZ-RVIHVPCJSA-N", "inchi": "InChI=1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,14-16,25H,4-9H2,1-3H3/t14?,15-,16-,19?,20?,21-/m0/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2C3C=C(Cl)C4=CC(=O)CCC4(C)[C@H]3CCC12C"}, {"compound_id": 3215444, "pref_name": "1-DODECANESULFONIC ACID", "inchikey": "LDMOEFOXLIZJOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)", "smiles": "CCCCCCCCCCCCS(=O)(=O)O"}, {"compound_id": 3452854, "pref_name": "4-{[5-METHYL-2-(PROPAN-2-YL)CYCLOHEXYLIDENE]AMINO}BUTANOICACID", "inchikey": "PJBPJVMCCWFJOT-FYWRMAATSA-N", "inchi": "InChI=1S/C14H25NO2/c1-10(2)12-7-6-11(3)9-13(12)15-8-4-5-14(16)17/h10-12H,4-9H2,1-3H3,(H,16,17)/b15-13+", "smiles": "CC(C)C1CCC(C)C/C/1=N\\CCCC(=O)O"}, {"compound_id": 3431779, "pref_name": "CHLORSULFURON", "inchikey": "VJYIFXVZLXQVHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)", "smiles": "COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1"}, {"compound_id": 3246777, "pref_name": "2,7-OCTADIENENITRILE, 3,7-DIMETHYL-", "inchikey": "FDLVUUYKEFYJRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h7H,1,4-6H2,2-3H3/b10-7-", "smiles": "CC(=C)CCC/C(=CC#N)/C"}, {"compound_id": 3434939, "pref_name": "N-((4-CHLORO-2-(CYCLOPROPYLCARBAMOYL)-6-METHYLPHENYL)CARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "JSSJFGYOQDYSMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17Cl2F3N6O3/c1-10-7-11(23)8-13(19(34)29-12-4-5-12)17(10)30-21(36)31-20(35)15-9-16(22(25,26)27)32-33(15)18-14(24)3-2-6-28-18/h2-3,6-9,12H,4-5H2,1H3,(H,29,34)(H2,30,31,35,36)", "smiles": "Cc1cc(Cl)cc(C(=O)NC2CC2)c1NC(=O)NC(=O)c3cc(nn3c4ncccc4Cl)C(F)(F)F"}, {"compound_id": 3430640, "pref_name": "IOXYNIL", "inchikey": "NRXQIUSYPAHGNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H", "smiles": "Oc1c(I)cc(cc1I)C#N"}, {"compound_id": 3206362, "pref_name": "FURAN, 2,2'-[DITHIOBIS(METHYLENE)]BIS-", "inchikey": "CBJPZHSWLMJQRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2S2/c1-3-9(11-5-1)7-13-14-8-10-4-2-6-12-10/h1-6H,7-8H2", "smiles": "C(SSCc1ccco1)c1ccco1"}, {"compound_id": 3438422, "pref_name": "((1-ALLYL-2-PHENYL-1H-INDOLE-3YL)METHYLENE)SEMICARBAZONE", "inchikey": "PJPBDMSQEAQKSC-FYJGNVAPSA-N", "inchi": "InChI=1S/C19H18N4O/c1-2-12-23-17-11-7-6-10-15(17)16(13-21-22-19(20)24)18(23)14-8-4-3-5-9-14/h2-11,13H,1,12H2,(H3,20,22,24)/b21-13+", "smiles": "NC(=O)N\\N=C\\c1c(c2ccccc2)n(CC=C)c3ccccc13"}, {"compound_id": 3450960, "pref_name": "1-(3-CYANOPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "QYSWEZFUNPQJTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3/c1-2-17(14-23-18-10-6-9-16(11-18)12-20)24-19(22)21-13-15-7-4-3-5-8-15/h3-11,17H,2,13-14H2,1H3,(H,21,22)", "smiles": "CCC(COc1cccc(c1)C#N)OC(=O)NCc2ccccc2"}, {"compound_id": 3220718, "pref_name": "DIACETYLACYCLOVIR", "inchikey": "VBHLKZHSCMQLTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N5O5/c1-7(18)14-12-15-10-9(11(20)16-12)13-5-17(10)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,14,15,16,18,20)", "smiles": "CC(=O)Nc1nc(=O)c2ncn(COCCOC(C)=O)c2[nH]1"}, {"compound_id": 3260755, "pref_name": "N-HYDROXYDAPSONE", "inchikey": "IYDSJDWESCGRKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2", "smiles": "c1cc(ccc1N)S(=O)(=O)c1ccc(cc1)NO"}, {"compound_id": 3197895, "pref_name": "[D-ASP3]MC-RHAR", "inchikey": "PNAKPAPXVBSBCP-ZFXYJWGJSA-N", "inchi": "InChI=1S/C49H75N13O12/c1-27(24-28(2)38(74-7)25-32-14-9-8-10-15-32)18-19-33-29(3)41(65)60-36(46(70)71)20-21-40(64)62(6)31(5)43(67)56-30(4)42(66)59-35(17-13-23-55-49(52)53)45(69)61-37(47(72)73)26-39(63)57-34(44(68)58-33)16-11-12-22-54-48(50)51/h8-10,14-15,18-19,24,28-30,33-38H,5,11-13,16-17,20-23,25-26H2,1-4,6-7H3,(H,56,67)(H,57,63)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,27-24+/t28-,29-,30+,33-,34-,35-,36+,37+,38-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@H](C)C1=O)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3237046, "pref_name": "2-ETHYL-3-METHYLVALERALDEHYDE", "inchikey": "FBQWJRWQCDONFI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-4-7(3)8(5-2)6-9/h6-8H,4-5H2,1-3H3", "smiles": "O=CC(CC)C(C)CC"}, {"compound_id": 3205138, "pref_name": "6-METHYLOCTAN-2-ONE", "inchikey": "FYYTUZVGGBLDOP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O/c1-4-8(2)6-5-7-9(3)10/h8H,4-7H2,1-3H3", "smiles": "O=C(C)CCCC(C)CC"}, {"compound_id": 2324896, "pref_name": "O-(2-FLUOROETHYL)-L-TYROSINE", "inchikey": "QZZYPHBVOQMBAT-JTQLQIEISA-N", "inchi": "InChI=1S/C11H14FNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1", "smiles": "N[C@@H](Cc1ccc(OCCF)cc1)C(=O)O"}, {"compound_id": 3448748, "pref_name": "4-(2,6-DICHLOROPHENYL)-N-P-TOLYLTHIAZOL-2-AMINE", "inchikey": "BYMIPVZFCZLHGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2S/c1-10-5-7-11(8-6-10)19-16-20-14(9-21-16)15-12(17)3-2-4-13(15)18/h2-9H,1H3,(H,19,20)", "smiles": "Cc1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3451505, "pref_name": "[2-(1-BENZOFURAN-2-YL)QUINOLIN-4-YL](PIPERIDIN-1-YL)METHANONE", "inchikey": "FBTQJSFFMLMXJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O2/c26-23(25-12-6-1-7-13-25)18-15-20(24-19-10-4-3-9-17(18)19)22-14-16-8-2-5-11-21(16)27-22/h2-5,8-11,14-15H,1,6-7,12-13H2", "smiles": "O=C(N1CCCCC1)c2cc(nc3ccccc23)c4oc5ccccc5c4"}, {"compound_id": 3450638, "pref_name": "(-)-(1S,3R,4R,6S)-6,8-DIHYDROXYMENTHYL 3,6-DIACETATE", "inchikey": "LHVYGTHILWDTMI-OQCKYNKVSA-N", "inchi": "InChI=1S/C14H24O5/c1-8-6-13(19-10(3)16)11(14(4,5)17)7-12(8)18-9(2)15/h8,11-13,17H,6-7H2,1-5H3/t8-,11+,12-,13+/m0/s1", "smiles": "C[C@H]1C[C@@H](OC(=O)C)[C@@H](C[C@@H]1OC(=O)C)C(C)(C)O"}, {"compound_id": 3427991, "pref_name": "ALPHA-3-OH-CINNAMATE ", "inchikey": "KKSDGJDHHZEWEP-SNAWJCMRSA-N", "inchi": "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+", "smiles": "OC(=O)\\C=C\\c1cccc(O)c1"}, {"compound_id": 3433081, "pref_name": "(E)-5-METHOXY-2-METHYL-3-(OCTADEC-9-ENYLAMINO)NAPHTHALENE-1,4-DIONE", "inchikey": "OYLCBIDTYUTPRP-VAWYXSNFSA-N", "inchi": "InChI=1S/C30H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-28-24(2)29(32)25-21-20-22-26(34-3)27(25)30(28)33/h11-12,20-22,31H,4-10,13-19,23H2,1-3H3/b12-11+", "smiles": "CCCCCCCC\\C=C\\CCCCCCCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O"}, {"compound_id": 3228220, "pref_name": "ISATIN", "inchikey": "JXDYKVIHCLTXOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)", "smiles": "O=C1Nc2ccccc2C1=O"}, {"compound_id": 3435513, "pref_name": "N'-TERT-BUTYL-N'-(2-CHLOROBENZOYL)-2-METHYLBENZOFURAN-4-CARBOHYDRAZIDE", "inchikey": "VUDFLPATFRRKDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O3/c1-13-12-16-14(9-7-11-18(16)27-13)19(25)23-24(21(2,3)4)20(26)15-8-5-6-10-17(15)22/h5-12H,1-4H3,(H,23,25)", "smiles": "Cc1oc2cccc(C(=O)NN(C(=O)c3ccccc3Cl)C(C)(C)C)c2c1"}, {"compound_id": 3258327, "pref_name": "2-ISOBUTYL-4-METHYLTHIAZOLE", "inchikey": "JBUCYVMFLWLDIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NS/c1-6(2)4-8-9-7(3)5-10-8/h5-6H,4H2,1-3H3", "smiles": "CC(C)Cc1nc(C)cs1"}, {"compound_id": 3223770, "pref_name": "1,10-PHENANTHROLINE, 5-CHLORO-", "inchikey": "XDUUQOQFSWSZSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7ClN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H", "smiles": "Clc1c2cccnc2c2ncccc2c1"}, {"compound_id": 2319695, "pref_name": "RODATRISTAT ETHYL", "inchikey": "TZSZZENYCISATO-WIOPSUGQSA-N", "inchi": "InChI=1S/C29H31ClF3N5O3/c1-2-40-26(39)22-16-28(17-35-22)10-12-38(13-11-28)23-15-24(37-27(34)36-23)41-25(29(31,32)33)20-9-8-19(30)14-21(20)18-6-4-3-5-7-18/h3-9,14-15,22,25,35H,2,10-13,16-17H2,1H3,(H2,34,36,37)/t22-,25+/m0/s1", "smiles": "CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-c4ccccc4)C(F)(F)F)nc(N)n3)CC2)CN1"}, {"compound_id": 3205274, "pref_name": "BENZENE, 4-BROMO-1,2-DICHLORO-", "inchikey": "CFPZDVAZISWERM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrCl2/c7-4-1-2-5(8)6(9)3-4/h1-3H", "smiles": "Clc1ccc(Br)cc1Cl"}, {"compound_id": 3262406, "pref_name": "COBALT ACETATE TETRAHYDRATE", "inchikey": "ZBYYWKJVSFHYJL-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.Co.4H2O/c2*1-2(3)4;;;;;/h2*1H3,(H,3,4);;4*1H2/q;;+2;;;;/p-2", "smiles": "O.O.O.O.[Co++].CC([O-])=O.CC([O-])=O"}, {"compound_id": 3253211, "pref_name": "4-AMINO-O-ANISIC ACID", "inchikey": "OLJXRTRRJSMURJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)", "smiles": "COc1c(ccc(N)c1)C(=O)O"}, {"compound_id": 2319865, "pref_name": "PROPANIDID", "inchikey": "KEJXLQUPYHWCNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3", "smiles": "CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1"}, {"compound_id": 3203107, "pref_name": "1-CHLOROINDAN", "inchikey": "WLJXUWKOEVKMGD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9Cl/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2", "smiles": "ClC1C=2C=CC=CC2CC1"}, {"compound_id": 3244172, "pref_name": "2,2-DIMETHYL-1,4,7,10-TETRAOXACYCLODODECANE", "inchikey": "QKGREUBKUYOBTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O4/c1-10(2)9-13-6-5-11-3-4-12-7-8-14-10/h3-9H2,1-2H3", "smiles": "CC1(C)COCCOCCOCCO1"}, {"compound_id": 3439133, "pref_name": "N-{5-[(4-(DIMETHYLAMINO)PHENYL)METHYLENE]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}CARBOXAMIDE", "inchikey": "YOFVXIZTTAUVDI-BGDIREAQSA-N", "inchi": "InChI=1S/C40H33N5O4S/c1-25-8-12-27(13-9-25)36-41-34-7-5-4-6-33(34)38(48)44(36)31-20-14-28(15-21-31)37(47)42-45-39(49)35(24-26-10-18-30(19-11-26)43(2)3)50-40(45)29-16-22-32(46)23-17-29/h4-24,40,46H,1-3H3,(H,42,47)/b35-24-", "smiles": "CN(C)c1ccc(\\C=C\\2/SC(N(NC(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccc(C)cc6)C2=O)c7ccc(O)cc7)cc1"}, {"compound_id": 3233299, "pref_name": "A-ISOBUTYLBENZYL ACETATE", "inchikey": "PJHMVQZEQHALNW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-10(2)9-13(15-11(3)14)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3", "smiles": "O=C(OC(C=1C=CC=CC1)CC(C)C)C"}, {"compound_id": 3437046, "pref_name": "7H-3-PROPYL-7-ETHOXY-6-PHENYL-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "LMGRSDDXRVOIBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4OS/c1-3-8-12-16-17-15-19(12)18-13(14(21-15)20-4-2)11-9-6-5-7-10-11/h5-7,9-10,14H,3-4,8H2,1-2H3", "smiles": "CCCc1nnc2SC(OCC)C(=Nn12)c3ccccc3"}, {"compound_id": 3253899, "pref_name": "[1,1'-BIPHENYL]-4,4'-DIAMINE, 2,2',3,3',5,5',6,6'-OCTAFLUORO-", "inchikey": "FWOLORXQTIGHFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4F8N2/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16/h21-22H2", "smiles": "C1(=C(C(=C(C(=C1F)F)N)F)F)C2=C(C(=C(C(=C2F)F)N)F)F"}, {"compound_id": 3447195, "pref_name": "5-(3,5-DICHLOROPHENYL)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "APHYNYBYVWUNKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2N2OS/c9-5-1-4(2-6(10)3-5)7-11-12-8(14)13-7/h1-3H,(H,12,14)", "smiles": "Sc1oc(nn1)c2cc(Cl)cc(Cl)c2"}, {"compound_id": 3194657, "pref_name": "BENZACINE", "inchikey": "BUEPKUNNPRRSKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO3/c1-19(2)13-14-22-17(20)18(21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,21H,13-14H2,1-2H3", "smiles": "CN(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3432774, "pref_name": "SID532023 ", "inchikey": "RGKLCPVSHVWOHW-RPUDKEGQSA-N", "inchi": "InChI=1S/C27H18Cl4FN5O2S/c28-16-5-8-19(21(30)11-16)24-10-7-18(39-24)13-34-37-26(14-38-25-4-2-1-3-20(25)29)35-36(27(37)40)15-33-17-6-9-23(32)22(31)12-17/h1-13,33H,14-15H2/b34-13+", "smiles": "Fc1ccc(NCN2N=C(COc3ccccc3Cl)N(\\N=C\\c4oc(cc4)c5ccc(Cl)cc5Cl)C2=S)cc1Cl"}, {"compound_id": 3229795, "pref_name": "N-D-GLUCONOYL-L-CYSTINE", "inchikey": "IQXOUVZUQZFPAW-RKOJMGJASA-N", "inchi": "InChI=1S/C12H22N2O10S2/c13-4(11(21)22)2-25-26-3-5(12(23)24)14-10(20)9(19)8(18)7(17)6(16)1-15/h4-9,15-19H,1-3,13H2,(H,14,20)(H,21,22)(H,23,24)/t4-,5-,6+,7+,8-,9+/m0/s1", "smiles": "N[C@@H](CSSC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O"}, {"compound_id": 3453390, "pref_name": "N-(2,4-DIMETHOXYBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "HPGGYLKZQNPOIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O3/c1-15-10-4-3-9(11(7-10)16-2)8-14-12-13-5-6-17-12/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)", "smiles": "COc1ccc(CNC2=NCCO2)c(OC)c1"}, {"compound_id": 3254634, "pref_name": "HEXADECANE", "inchikey": "DCAYPVUWAIABOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC"}, {"compound_id": 3233121, "pref_name": "UNDECANE, 1,6,11-TRIISOCYANATO-", "inchikey": "VAGFVLBAZGSOAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O3/c18-11-15-9-5-1-3-7-14(17-13-20)8-4-2-6-10-16-12-19/h14H,1-10H2", "smiles": "O=C=NCCCCCC(CCCCCN=C=O)N=C=O"}, {"compound_id": 3444732, "pref_name": "1-(2,5-DIMETHYLFURAN-3-YL)-3-(2-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "GFLAMCPDNPGHFB-BQYQJAHWSA-N", "inchi": "InChI=1S/C15H14O3/c1-10-9-13(11(2)18-10)15(17)8-7-12-5-3-4-6-14(12)16/h3-9,16H,1-2H3/b8-7+", "smiles": "Cc1oc(C)c(c1)C(=O)\\C=C\\c2ccccc2O"}, {"compound_id": 3454827, "pref_name": "8-METHOXY-1,1-DIMETHYL-5,7-DINITRO-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "PUXJIPLGFHTIEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O5/c1-13(2)6-4-5-8-9(14(16)17)7-10(15(18)19)12(20-3)11(8)13/h7H,4-6H2,1-3H3", "smiles": "COc1c(cc(c2CCCC(C)(C)c12)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3245447, "pref_name": "5-[1-METHYL-1-[4-(OXIRANYLMETHOXY)PHENYL]ETHYL]-2-(OXIRANYLMETHOXY)BENZYL ALCOHOL", "inchikey": "KKMOOTHADALRAT-UHFFFAOYSA-N", "inchi": "InChI=1/C22H26O5/c1-22(2,16-3-6-18(7-4-16)24-11-19-12-25-19)17-5-8-21(15(9-17)10-23)27-14-20-13-26-20/h3-9,19-20,23H,10-14H2,1-2H3", "smiles": "OCC1=CC(=CC=C1OCC2OC2)C(C3=CC=C(OCC4OC4)C=C3)(C)C"}, {"compound_id": 3441992, "pref_name": "3-FORMYLFRAXINELLONE", "inchikey": "NNWWHYCTYGSGJV-GXTWGEPZSA-N", "inchi": "InChI=1S/C14H14O4/c1-14-5-2-3-9(7-15)11(14)13(16)18-12(14)10-4-6-17-8-10/h4,6-8,12H,2-3,5H2,1H3/t12-,14+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)C=O"}, {"compound_id": 3216502, "pref_name": "2-[(4-METHYL-2-NITROPHENYL)AZO]-3-OXO-N-2-PYRIDYLBUTYRAMIDE", "inchikey": "IGUPBZTXTCLHMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N5O4/c1-10-6-7-12(13(9-10)21(24)25)19-20-15(11(2)22)16(23)18-14-5-3-4-8-17-14/h3-9,15H,1-2H3,(H,17,18,23)", "smiles": "CC(=O)C(N=Nc1ccc(C)cc1[N+]([O-])=O)C(=O)Nc2ccccn2"}, {"compound_id": 3209026, "pref_name": "4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE", "inchikey": "NBJZEUQTGLSUOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H", "smiles": "FC(F)(F)c1cc(ccc1Cl)N=C=O"}, {"compound_id": 3198758, "pref_name": "TETRASODIUM 6-AMINO-4-HYDROXY-3-((7-SULPHONATO-4-((4-SULPHONATOPHENYL)AZO)-1-NAPHTHYL)AZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "MMLMMNQWHNAZCR-WCJVWQEMSA-N", "inchi": "InChI=1S/C26H19N5O12S4.4Na/c27-20-12-18-13(9-23(20)46(38,39)40)10-24(47(41,42)43)25(26(18)32)31-30-22-8-7-21(17-6-3-15(44(33)34)11-19(17)22)29-28-14-1-4-16(5-2-14)45(35,36)37;;;;/h1-12,30H,27H2,(H,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;;/q;4*+1/p-4/b29-28?,31-25-;;;;", "smiles": "[Na+].[Na+].[Na+].[Na+].Nc1cc2C(=O)C(=N/Nc3ccc(N=Nc4ccc(cc4)[S]([O-])(=O)=O)c5ccc(cc35)[S]([O-])=O)C(=Cc2cc1[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3435532, "pref_name": "CIS-(3-ALLYL-2-METHYL-4-OXOCYCLOPENT-2-ENYL)METHYL 2-(3-(2-BROMOVINYL)-2,2-DIMETHYLCYCLOPROPYL)ACETATE", "inchikey": "DRKRWJCTVWLCDY-IBFMDIEVSA-N", "inchi": "InChI=1S/C19H25BrO3/c1-5-6-14-12(2)13(9-17(14)21)11-23-18(22)10-16-15(7-8-20)19(16,3)4/h5,7-8,13,15-16H,1,6,9-11H2,2-4H3/b8-7+/t13?,15-,16+/m1/s1", "smiles": "CC1=C(CC=C)C(=O)CC1COC(=O)C[C@H]2[C@@H](\\C=C\\Br)C2(C)C"}, {"compound_id": 3249008, "pref_name": "1,3,5-TRIAZINE-2,4(1H,3H)-DITHIONE, 6-(DIBUTYLAMINO)-", "inchikey": "IXDGHAZCSMVIFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N4S2/c1-3-5-7-15(8-6-4-2)9-12-10(16)14-11(17)13-9/h3-8H2,1-2H3,(H2,12,13,14,16,17)", "smiles": "CCCCN(CCCC)c1nc(=S)[nH]c(=S)[nH]1"}, {"compound_id": 3209717, "pref_name": "DISODIUM LAURETH-6 SULFOSUCCINATE", "inchikey": "XJEHKNULBCOALB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O8S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-14-26-17(19)15-16(18(20)21)27(22,23)24;;/h16H,2-15H2,1H3,(H,20,21)(H,22,23,24);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].CCCCCCCCCCCCOCCOC(=O)CC(C([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3452094, "pref_name": "1-(2-NAPHTHYLSULFONYL)-3-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "ZOYLIWNCGHKLBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N5O2S/c22-20-18-19(15-7-2-1-3-8-15)25-26(21(18)24-13-23-20)29(27,28)17-11-10-14-6-4-5-9-16(14)12-17/h1-13H,(H2,22,23,24)", "smiles": "Nc1ncnc2c1c(nn2S(=O)(=O)c3ccc4ccccc4c3)c5ccccc5"}, {"compound_id": 3204044, "pref_name": "MELARSONYL POTASSIUM", "inchikey": "PHCMFHVCRUCADN-UHFFFAOYSA-L", "inchi": "InChI=1/C13H13AsN6O4S2.2K/c15-11-18-12(16)20-13(19-11)17-6-3-1-5(2-4-6)14-25-7(9(21)22)8(26-14)10(23)24;;/h1-4,7-8H,(H,21,22)(H,23,24)(H5,15,16,17,18,19,20);;/q;2*+1/p-2", "smiles": "[K+].[K+].Nc1nc(N)nc(Nc2ccc(cc2)[As]3SC(C(S3)C(=O)[O-])C(=O)[O-])n1"}, {"compound_id": 3225761, "pref_name": "(Z)-1,2-DIMETHYLCYCLOHEXANE", "inchikey": "KVZJLSYJROEPSQ-OCAPTIKFSA-N", "inchi": "InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8+", "smiles": "C[C@H]1CCCC[C@H]1C"}, {"compound_id": 3441012, "pref_name": "METHYL 3-(3,4,5-TRIMETHOXYPHENYL)PROPANOATE", "inchikey": "KCQHYTFTCZDNMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h7-8H,5-6H2,1-4H3", "smiles": "COC(=O)CCc1cc(OC)c(OC)c(OC)c1"}, {"compound_id": 3457636, "pref_name": "5-ETHYL-1-PHENETHOXY-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "GZHDENJFIBFKGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O2S2/c1-2-17-18(23)21-20(25)22(19(17)26-16-11-7-4-8-12-16)24-14-13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3,(H,21,23,25)", "smiles": "CCC1=C(Sc2ccccc2)N(OCCc3ccccc3)C(=S)NC1=O"}, {"compound_id": 3226123, "pref_name": "2,6-DICHLORO-4'-BIPHENYLOL", "inchikey": "WJZSSXLAIVPJLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O/c13-10-2-1-3-11(14)12(10)8-4-6-9(15)7-5-8/h1-7,15H", "smiles": "Oc1ccc(cc1)-c1c(Cl)cccc1Cl"}, {"compound_id": 3217512, "pref_name": "HYDROXYDODECYL METHACRYLATE", "inchikey": "GXFJBYJZYDUMMA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O3/c1-4-5-6-7-8-9-10-11-12-13-15(17)19-16(18)14(2)3/h15,17H,2,4-13H2,1,3H3", "smiles": "O=C(OC(O)CCCCCCCCCCC)C(=C)C"}, {"compound_id": 3454830, "pref_name": "6-METHOXY-1,1-DIMETHYL-5,7-DINITRO-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "JMCCQTQPZMJVCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O5/c1-13(2)6-4-5-8-9(13)7-10(14(16)17)12(20-3)11(8)15(18)19/h7H,4-6H2,1-3H3", "smiles": "COc1c(cc2c(CCCC2(C)C)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3203354, "pref_name": "TRISODIUM GLYCYRRHIZATE", "inchikey": "BLKGRRRHOTWIRC-XODRHEQBSA-N", "inchi": "InChI=1S/C43H64O15/c1-38(2)24-8-11-43(7)33(22(44)17-20-21-18-40(4,37(54)55)13-12-39(21,3)14-15-42(20,43)6)41(24,5)10-9-25(38)57-36-32(30(49)29(48)31(58-36)35(52)53)56-23-16-19(34(50)51)26(45)28(47)27(23)46/h17,19,21,23-33,36,45-49H,8-16,18H2,1-7H3,(H,50,51)(H,52,53)(H,54,55)/t19-,21-,23+,24-,25-,26+,27-,28-,29-,30-,31-,32+,33+,36-,39+,40-,41-,42+,43+/m0/s1", "smiles": "[Na].[Na].[Na].CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7C[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(O)=O;[Na].[Na].CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7C[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(O)=O"}, {"compound_id": 3235816, "pref_name": "6-METHYLHEPTYL BENZOATE", "inchikey": "ONAJCHYEVMVJQN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O2/c1-13(2)9-5-4-8-12-17-15(16)14-10-6-3-7-11-14/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3", "smiles": "O=C(OCCCCCC(C)C)C=1C=CC=CC1"}, {"compound_id": 3195591, "pref_name": "BISABOLOL OXIDE", "inchikey": "WJHRAVIQWFQMKF-IPYPFGDCSA-N", "inchi": "InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1", "smiles": "[H][C@@]1(CCC(C)=CC1)[C@]1(C)CC[C@H](O)C(C)(C)O1"}, {"compound_id": 3239915, "pref_name": "3-AMINO-5-BROMOPYRIDIN-2(1H)-ONE", "inchikey": "NABBVYQKJYICDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5BrN2O/c6-3-1-4(7)5(9)8-2-3/h2,7H,1H2,(H,8,9)", "smiles": "NC1=CC(Br)=CNC1=O"}, {"compound_id": 3259546, "pref_name": "MENTHYL BUTYRATE", "inchikey": "PHCRRQSBYWJFBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-5-6-14(15)16-13-9-11(4)7-8-12(13)10(2)3/h10-13H,5-9H2,1-4H3", "smiles": "O=C(OC1CC(C)CCC1C(C)C)CCC"}, {"compound_id": 3246161, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 3-(DIMETHYLAMINO)PROPYL ESTER", "inchikey": "WWJCRUKUIQRCGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2/c1-8(2)9(11)12-7-5-6-10(3)4/h1,5-7H2,2-4H3", "smiles": "CN(C)CCCOC(=O)C(=C)C"}, {"compound_id": 2319158, "pref_name": "BENZARONE", "inchikey": "RFRXIWQYSOIBDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3", "smiles": "CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1"}, {"compound_id": 3224345, "pref_name": "[D-ASP\u00b3]MC\u2010(H4)YR", "inchikey": "JAXVACFEWWEOKE-NMOCKCCNSA-N", "inchi": "InChI=1S/C51H74N10O13/c1-28(24-29(2)41(74-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(65)58-38(49(70)71)21-22-43(64)61(6)32(5)46(67)55-31(4)45(66)59-39(25-34-16-18-35(62)19-17-34)48(69)60-40(50(72)73)27-42(63)56-37(47(68)57-36)14-11-23-54-51(52)53/h8-10,12-13,15-16,18,20,24,29-31,34-41,62H,5,11,14,17,19,21-23,25-27H2,1-4,6-7H3,(H,55,67)(H,56,63)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+/t29-,30-,31+,34-,35-,36-,37-,38+,39-,40+,41-/m0/s1", "smiles": "O=C(CC[C@@H](NC([C@H]([C@@H](NC([C@@H](NC(C[C@@H](NC([C@H](C[C@]1(C=C[C@@H](CC1)O)[H])N2)=O)C(O)=O)=O)CCCNC(N)=N)=O)/C=C/C(C)=C/[C@@H]([C@H](CC3=CC=CC=C3)OC)C)C)=O)C(O)=O)N(C(C(N[C@H](C)C2=O)=O)=C)C"}, {"compound_id": 3452074, "pref_name": "5-(5-METHYL-2-PHENYL-1H-INDOL-3-YL)-7-(4-METHYLPHENYL)PYRIDO[2,3-D]PYRIMIDIN-4(3H)-ONE", "inchikey": "ZVJJUPQGNDNCHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H22N4O/c1-17-8-11-19(12-9-17)24-15-22(26-28(33-24)30-16-31-29(26)34)25-21-14-18(2)10-13-23(21)32-27(25)20-6-4-3-5-7-20/h3-16,32H,1-2H3,(H,30,31,33,34)", "smiles": "Cc1ccc(cc1)c2cc(c3C(=O)NC=Nc3n2)c4c([nH]c5ccc(C)cc45)c6ccccc6"}, {"compound_id": 3193430, "pref_name": "TITANIUM, BIS(2,4-PENTANEDIONATO-O,O')(1,3-PROPANEDIOLATO-O,O')-", "inchikey": "TZEZCQBEDJXSQF-UHFFFAOYSA-N", "inchi": "InChI=1S/2C5H7O2.C3H6O2.Ti/c2*1-4(6)3-5(2)7;4-2-1-3-5;/h2*3H,1-2H3;1-3H2;/q2*-1;-2;+4", "smiles": "[H][C-]1C(C)=[O][Ti+4]23([O-]CCC[O-]2)([O]=C1C)[O]=C(C)[C-]([H])C(C)=[O]3"}, {"compound_id": 3240163, "pref_name": "1-BROMOHEPTAFLUOROPROPANE", "inchikey": "LANNRYWUUQMNPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3BrF7/c4-2(7,8)1(5,6)3(9,10)11", "smiles": "FC(F)(F)C(F)(F)C(F)(F)Br"}, {"compound_id": 3441368, "pref_name": "3-((2-CHLOROPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE ", "inchikey": "AECRJQKELYKSGS-SEYXRHQNSA-N", "inchi": "InChI=1S/C14H14ClNO3/c1-8(2)16-7-11(17)12(14(16)19)13(18)9-5-3-4-6-10(9)15/h3-6,8,18H,7H2,1-2H3/b13-12-", "smiles": "CC(C)N1CC(=O)\\C(=C(\\O)/c2ccccc2Cl)\\C1=O"}, {"compound_id": 3446422, "pref_name": "4-(4-CHLORO-7-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-2-YL)MORPHOLINE", "inchikey": "PADPVLPWJADYKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClN4O/c18-14-12-16(22-8-10-23-11-9-22)20-17-13(14)4-5-15(19-17)21-6-2-1-3-7-21/h4-5,12H,1-3,6-11H2", "smiles": "Clc1cc(nc2nc(ccc12)N3CCCCC3)N4CCOCC4"}, {"compound_id": 3237934, "pref_name": "TETRAHYDRO-2-PHENOXY-2H-PYRAN", "inchikey": "SHRDVLUJLDYXSO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-2-6-10(7-3-1)13-11-8-4-5-9-12-11/h1-3,6-7,11H,4-5,8-9H2", "smiles": "O(C=1C=CC=CC1)C2OCCCC2"}, {"compound_id": 3447890, "pref_name": "VICOLIDE A", "inchikey": "AECULMKGNBGPKV-AYTVTPGNSA-N", "inchi": "InChI=1S/C20H24O6/c1-6-8(2)19(23)25-17-10(4)14-12(21)7-9(3)13(14)18-15(16(17)22)11(5)20(24)26-18/h6-7,10,13-18,22H,5H2,1-4H3/b8-6-/t10-,13+,14-,15-,16-,17-,18-/m1/s1", "smiles": "C\\C=C(\\C)/C(=O)O[C@@H]1[C@H](C)[C@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H]1O)C(=CC2=O)C"}, {"compound_id": 3209608, "pref_name": "1-(DICHLOROACETYL)HEXAHYDRO-3,3,8A-TRIMETHYLPYRROLO[1,2-A]PYRIMIDIN-6(2H)-ONE", "inchikey": "MHULQDZDXMHODA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18Cl2N2O2/c1-11(2)6-15-8(17)4-5-12(15,3)16(7-11)10(18)9(13)14/h9H,4-7H2,1-3H3", "smiles": "O=C1N2CC(C)(C)CN(C(=O)C(Cl)Cl)C2(C)CC1"}, {"compound_id": 3257962, "pref_name": "2-ETHYL-N-(2-ETHYLHEXYL)-1-HEXANAMINE", "inchikey": "SAIKULLUBZKPDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3", "smiles": "C(NCC(CCCC)CC)C(CCCC)CC"}, {"compound_id": 3453342, "pref_name": "N-(4-BROMOPHENYL)-4-METHYLBENZENESULFONAMIDE", "inchikey": "RIBFVUXANOZLHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12BrNO2S/c1-10-2-8-13(9-3-10)18(16,17)15-12-6-4-11(14)5-7-12/h2-9,15H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(Br)cc2"}, {"compound_id": 3225347, "pref_name": "3-BROMOBENZYL CYANIDE", "inchikey": "UUZYFBXKWIQKTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2", "smiles": "Brc1cccc(CC#N)c1"}, {"compound_id": 3222304, "pref_name": "ETHYL 5-ALLYL-3-METHOXYSALICYLATE", "inchikey": "CXFVGZDWOVGSLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O4/c1-4-6-9-7-10(13(15)17-5-2)12(14)11(8-9)16-3/h4,7-8,14H,1,5-6H2,2-3H3", "smiles": "CCOC(=O)c1c(O)c(OC)cc(CC=C)c1"}, {"compound_id": 3234054, "pref_name": "PERFLUORO(5,6,9,12-TETRAMETHYL-4,7,10,13-TETRAOXAHEXADECANE)", "inchikey": "HTQCZDLRLOQUGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16F34O4/c17-1(18,7(25,26)27)13(43,44)51-3(21,9(31,32)33)4(22,10(34,35)36)52-15(47,48)6(24,12(40,41)42)54-16(49,50)5(23,11(37,38)39)53-14(45,46)2(19,20)8(28,29)30", "smiles": "FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3226024, "pref_name": "N-HYDROXY-RILUZOLE", "inchikey": "MFGRTKLVQQZZIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F3N2O2S/c9-8(10,11)15-4-1-2-5-6(3-4)16-7(12-5)13-14/h1-3,14H,(H,12,13)", "smiles": "c1cc2c(cc1OC(F)(F)F)sc(n2)NO"}, {"compound_id": 3208202, "pref_name": "2-ACETYL-2-(2-CHLORO-6-FLUOROPHENYL)ACETIC ACID", "inchikey": "DGIQOGVGGQUAGH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8ClFO3/c1-5(13)8(10(14)15)9-6(11)3-2-4-7(9)12/h2-4,8H,1H3,(H,14,15)", "smiles": "O=C(O)C(C(=O)C)C=1C(F)=CC=CC1Cl"}, {"compound_id": 3439809, "pref_name": "5-[3-(3-CYANO-4,6-DIMETHYL-PYRIDIN-2-YLOXY)-PROPOXY]-3-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID METHYL ESTER", "inchikey": "FIQFPCVVLCBBPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N4O4/c1-15-13-16(2)25-21(19(15)14-24)30-11-8-12-31-22-20(23(28)29-4)17(3)26-27(22)18-9-6-5-7-10-18/h5-7,9-10,13H,8,11-12H2,1-4H3", "smiles": "COC(=O)c1c(C)nn(c1OCCCOc2nc(C)cc(C)c2C#N)c3ccccc3"}, {"compound_id": 2320112, "pref_name": "BIPHENYL DIMETHYL DICARBOXYLATE", "inchikey": "BKRIRZXWWALTPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3", "smiles": "COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1"}, {"compound_id": 3255863, "pref_name": "PROPINOX", "inchikey": "QNPHCSSJLHAKSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3", "smiles": "CN(C)CCOC(=O)C(OCC#C)(c1ccccc1)c2ccccc2"}, {"compound_id": 3432078, "pref_name": "1-(4-CHLOROPHENYL)-2-PHENYLETHANONE ", "inchikey": "DXVALSKCLLBZEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2", "smiles": "Clc1ccc(cc1)C(=O)Cc2ccccc2"}, {"compound_id": 3230832, "pref_name": "C15-ALKYL 3 ETHYL SULFATE", "inchikey": "FMAOEJBBOLOGDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-16-17-26-18-19-27-20-21-28-29(22,23)24/h2-21H2,1H3,(H,22,23,24)", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)O"}, {"compound_id": 3444986, "pref_name": "3-(2-FLUORO-4-METHOXYPHENYL)-1-(5-METHYLFURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "OJCDVCRTJGYVII-FNORWQNLSA-N", "inchi": "InChI=1S/C15H13FO3/c1-10-3-8-15(19-10)14(17)7-5-11-4-6-12(18-2)9-13(11)16/h3-9H,1-2H3/b7-5+", "smiles": "COc1ccc(\\C=C\\C(=O)c2oc(C)cc2)c(F)c1"}, {"compound_id": 3443592, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(4-CHLOROPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "OUTJNKJUSAKCSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21ClN4O6S/c28-16-3-5-18(6-4-16)31-39(37,38)19-9-7-17(8-10-19)30-27(36)22-15-32(12-13-33)25-20-2-1-11-29-24(20)23(34)14-21(25)26(22)35/h1-11,14-15,31,33-34H,12-13H2,(H,30,36)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(Cl)cc3)C(=O)c4cc(O)c5ncccc5c14"}, {"compound_id": 3245022, "pref_name": "WY 48252", "inchikey": "GOHUJGMYCZDYDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13F3N2O3S/c18-17(19,20)26(23,24)22-13-5-3-6-15(10-13)25-11-14-9-8-12-4-1-2-7-16(12)21-14/h1-10,22H,11H2", "smiles": "FC(F)(F)[S](=O)(=O)Nc1cccc(OCc2ccc3ccccc3n2)c1"}, {"compound_id": 3441974, "pref_name": "RAC-ERUCALEXIN", "inchikey": "NWXCYTLRPXQKOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2S2/c1-16-14-9-6-4-3-5-8(9)10(15)12(14)7-13-11(17-2)18-12/h3-6H,7H2,1-2H3", "smiles": "CON1c2ccccc2C(=O)C13CN=C(SC)S3"}, {"compound_id": 3455440, "pref_name": "2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)-N-PENTYL-N-PHENYLACETAMIDE", "inchikey": "VNAWKRDSKXJHSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21F3N2O3/c1-3-4-8-11-23(14-9-6-5-7-10-14)15(24)12-25-17-13(2)16(22-26-17)18(19,20)21/h5-7,9-10H,3-4,8,11-12H2,1-2H3", "smiles": "CCCCCN(C(=O)COc1onc(c1C)C(F)(F)F)c2ccccc2"}, {"compound_id": 3434451, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 2-(2,5-DIMETHYLPHENYL)ACETATE", "inchikey": "IRXSPAQGNKLLEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29NO4/c1-16-5-7-18(3)20(13-16)15-23(30)32-25-24(22-14-17(2)6-8-19(22)4)26(31)28-27(25)11-9-21(29)10-12-27/h5-8,13-14H,9-12,15H2,1-4H3,(H,28,31)", "smiles": "Cc1ccc(C)c(CC(=O)OC2=C(C(=O)NC23CCC(=O)CC3)c4cc(C)ccc4C)c1"}, {"compound_id": 3258362, "pref_name": "TRIETHYLENE GLYCOL DINITRATE", "inchikey": "AGCQZYRSTIRJFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O8/c9-7(10)15-5-3-13-1-2-14-4-6-16-8(11)12/h1-6H2", "smiles": "[O-][N+](=O)OCCOCCOCCO[N+](=O)[O-]"}, {"compound_id": 3259121, "pref_name": "(+/-)-1-(CICLOHEXILOXICARBONILOXI)ETIL-2-ETOXI-1-[[2\u00c2\u00b4-(TRIFENILMETILTETRAZOL-5-IL)BIFENIL]-4-IL]METIL]-1H-BENCIMIDAZOL-7-CARBOXILATO", "inchikey": "MOHQWFWIPOOTGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H48N6O6/c1-3-61-50-53-46-30-18-29-45(49(59)62-36(2)63-51(60)64-42-25-14-7-15-26-42)47(46)57(50)35-37-31-33-38(34-32-37)43-27-16-17-28-44(43)48-54-55-56-58(48)52(39-19-8-4-9-20-39,40-21-10-5-11-22-40)41-23-12-6-13-24-41/h4-6,8-13,16-24,27-34,36,42H,3,7,14-15,25-26,35H2,1-2H3", "smiles": "CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3211361, "pref_name": "DISODIUM 3-[[2,2'-DIMETHYL-4'-[[4-[(PHENYLSULPHONYL)OXY]PHENYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "GPUNJJQVDAZQRI-UHFFFAOYSA-L", "inchi": "InChI=1/C36H28N4O10S3.2Na/c1-22-18-26(38-37-25-8-12-28(13-9-25)50-53(48,49)29-6-4-3-5-7-29)10-15-31(22)32-16-11-27(19-23(32)2)39-40-35-34(52(45,46)47)21-24-20-30(51(42,43)44)14-17-33(24)36(35)41;;/h3-21,41H,1-2H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(C4=CC=C(N=NC5=CC=C(OS(=O)(=O)C=6C=CC=CC6)C=C5)C=C4C)C(=C3)C)C2O)S(=O)(=O)[O-]"}, {"compound_id": 3448962, "pref_name": "2-ALLYL-4-BUTOXY-1-METHOXYBENZENE", "inchikey": "YHJKEGHINKOAAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-6-10-16-13-8-9-14(15-3)12(11-13)7-5-2/h5,8-9,11H,2,4,6-7,10H2,1,3H3", "smiles": "CCCCOc1ccc(OC)c(CC=C)c1"}, {"compound_id": 3251724, "pref_name": "ACETERGAMINE", "inchikey": "SGZVEWGAZGOWGP-XGWLTEMNSA-N", "inchi": "InChI=1/C18H23N3O/c1-11(22)19-8-12-6-15-14-4-3-5-16-18(14)13(9-20-16)7-17(15)21(2)10-12/h3-5,9,12,15,17,20H,6-8,10H2,1-2H3,(H,19,22)", "smiles": "O=C(NCC1CN(C)C2CC3=CNC4=CC=CC(=C43)C2C1)C"}, {"compound_id": 3208654, "pref_name": "3,4-DIMETHYLPHENOL", "inchikey": "YCOXTKKNXUZSKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3", "smiles": "Cc1ccc(O)cc1C"}, {"compound_id": 3203941, "pref_name": "M-CYMENE", "inchikey": "XCYJPXQACVEIOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3", "smiles": "CC(C)c1cc(C)ccc1"}, {"compound_id": 3430139, "pref_name": "(E)-3-(4-(METHYLSULFONYL)PHENYL)-2-PHENYLACRYLIC ACID", "inchikey": "SGXOPFUROYPPEL-RVDMUPIBSA-N", "inchi": "InChI=1S/C16H14O4S/c1-21(19,20)14-9-7-12(8-10-14)11-15(16(17)18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)/b15-11+", "smiles": "CS(=O)(=O)c1ccc(\\C=C(\\C(=O)O)/c2ccccc2)cc1"}, {"compound_id": 3255527, "pref_name": "2-[[4-[(2-CYANOETHYL)ETHYLAMINO]PHENYL]AZO]-5-[(4-NITROPHENYL)AZO]THIOPHENE-3-CARBONITRILE", "inchikey": "QFUYAFZLCZKYQH-UHFFFAOYSA-N", "inchi": "InChI=1/C22H18N8O2S/c1-2-29(13-3-12-23)19-8-4-18(5-9-19)26-28-22-16(15-24)14-21(33-22)27-25-17-6-10-20(11-7-17)30(31)32/h4-11,14H,2-3,13H2,1H3", "smiles": "N#CC=1C=C(N=NC2=CC=C(C=C2)[N+](=O)[O-])SC1N=NC3=CC=C(C=C3)N(CC)CCC#N"}, {"compound_id": 3239736, "pref_name": "1,3-DICHLOROBENZENE", "inchikey": "ZPQOPVIELGIULI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H", "smiles": "Clc1cccc(Cl)c1"}, {"compound_id": 3458204, "pref_name": "(Z)-2-(5-((6-((3,4-DIMETHYLBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "PEVRRXDPZCRHOS-JJFYIABZSA-N", "inchi": "InChI=1S/C25H21NO4S2/c1-15-3-4-18(9-16(15)2)14-30-21-8-7-19-10-17(5-6-20(19)12-21)11-22-24(29)26(13-23(27)28)25(31)32-22/h3-12H,13-14H2,1-2H3,(H,27,28)/b22-11-", "smiles": "Cc1ccc(COc2ccc3cc(\\C=C\\4/SC(=S)N(CC(=O)O)C4=O)ccc3c2)cc1C"}, {"compound_id": 3241917, "pref_name": "4'-CYANOACETOPHENONE", "inchikey": "NLPHXWGWBKZSJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3", "smiles": "CC(=O)c1ccc(cc1)C#N"}, {"compound_id": 3448719, "pref_name": "1-(1,2-DITHIAN-3-YL)-N,N-DIMETHYLMETHANAMINE OXALATE", "inchikey": "ONMQCRHJGRXTRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NS2.C2H2O4/c1-8(2)6-7-4-3-5-9-10-7;3-1(4)2(5)6/h7H,3-6H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CC1CCCSS1.OC(=O)C(=O)O"}, {"compound_id": 3203910, "pref_name": "OXIRAN-2-YLMETHYL 2,2-DIMETHYLPROPANOATE", "inchikey": "CBLGECFNLBWONR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-8(2,3)7(9)11-5-6-4-10-6/h6H,4-5H2,1-3H3", "smiles": "CC(C)(C)C(=O)OCC1CO1"}, {"compound_id": 3224431, "pref_name": "2-(4-CHLORO-2-METHYLPHENOXY)PROPIONAMIDE", "inchikey": "DIQNVUMPQBMXFB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12ClNO2/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H2,12,13)", "smiles": "O=C(N)C(OC1=CC=C(Cl)C=C1C)C"}, {"compound_id": 3207532, "pref_name": "ETHYL (CHLOROACETYL)METHYLCARBAMATE", "inchikey": "GGDVZLGQKSOUNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10ClNO3/c1-2-11-6(10)8-4-5(9)3-7/h2-4H2,1H3,(H,8,10)", "smiles": "CCOC(=O)NCC(=O)CCl"}, {"compound_id": 3207744, "pref_name": "1-NITRO-2-NAPHTHOL", "inchikey": "SSHIVHKMGVBXTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO3/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14/h1-6,12H", "smiles": "Oc1ccc2ccccc2c1[N+](=O)[O-]"}, {"compound_id": 3256829, "pref_name": "3-(4-ETHYL-6-SULFO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROPANOIC ACID", "inchikey": "OXVZPANHCLMUFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O5S/c1-2-10-3-4-11(5-8-15(16)17)13-7-6-12(9-14(10)13)21(18,19)20/h6-7,9-11H,2-5,8H2,1H3,(H,16,17)(H,18,19,20)", "smiles": "O=S(=O)(O)c1ccc2c(c1)C(CCC2CCC(=O)O)CC"}, {"compound_id": 2128102, "pref_name": "RUBITECAN", "inchikey": "VHXNKPBCCMUMSW-FQEVSTJZSA-N", "inchi": "InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1"}, {"compound_id": 3237907, "pref_name": "KAEMPFEROL", "inchikey": "IYRMWMYZSQPJKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H", "smiles": "Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O"}, {"compound_id": 3442199, "pref_name": "3-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(NITROMETHYLENE)OCTAHYDRO-1H-CYCLOPENTA[D]PYRIMIDINE", "inchikey": "ABZKYAOUVJBGKY-NTEUORMPSA-N", "inchi": "InChI=1S/C14H17ClN4O2/c15-13-5-4-10(6-16-13)7-18-8-11-2-1-3-12(11)17-14(18)9-19(20)21/h4-6,9,11-12,17H,1-3,7-8H2/b14-9+", "smiles": "[O-][N+](=O)\\C=C\\1/NC2CCCC2CN1Cc3ccc(Cl)nc3"}, {"compound_id": 3458484, "pref_name": "2-(4-NITROPHENYL)-3-(((3-(PYRIDIN-4-YL)-1-(P-TOLYL)-1HPYRAZOL-4-YL)METHYLENE)AMINO)-QUINAZOLIN-4(3H)-ONE", "inchikey": "RGXMEESSBHUQEA-KCSSXMTESA-N", "inchi": "InChI=1S/C30H21N7O3/c1-20-6-10-24(11-7-20)35-19-23(28(34-35)21-14-16-31-17-15-21)18-32-36-29(22-8-12-25(13-9-22)37(39)40)33-27-5-3-2-4-26(27)30(36)38/h2-19H,1H3/b32-18+", "smiles": "Cc1ccc(cc1)n2cc(\\C=N\\N3C(=O)c4ccccc4N=C3c5ccc(cc5)[N+](=O)[O-])c(n2)c6ccncc6"}, {"compound_id": 3459971, "pref_name": "3-(4-(3-ETHYLUREIDO)PHENYL)-2-OXO-2H-CHROMEN-7-YL DIETHYLCARBAMATE", "inchikey": "NZKAFYGOJSUSDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O5/c1-4-24-22(28)25-17-10-7-15(8-11-17)19-13-16-9-12-18(14-20(16)31-21(19)27)30-23(29)26(5-2)6-3/h7-14H,4-6H2,1-3H3,(H2,24,25,28)", "smiles": "CCNC(=O)Nc1ccc(cc1)C2=Cc3ccc(OC(=O)N(CC)CC)cc3OC2=O"}, {"compound_id": 3443385, "pref_name": "PICOLINIC ACID FLUOROBENZYLAMIDE", "inchikey": "OLVZFZNHBMORRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11FN2O/c14-11-6-2-1-5-10(11)9-16-13(17)12-7-3-4-8-15-12/h1-8H,9H2,(H,16,17)", "smiles": "Fc1ccccc1CNC(=O)c2ccccn2"}, {"compound_id": 3214728, "pref_name": "PENTANAMIDE", "inchikey": "IPWFJLQDVFKJDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)", "smiles": "CCCCC(=O)N"}, {"compound_id": 2126915, "pref_name": "HIGENAMINE", "inchikey": "WZRCQWQRFZITDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2", "smiles": "Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1"}, {"compound_id": 3237144, "pref_name": "ACETOXYTRIPHENYLPLUMBANE", "inchikey": "UXLLXTLQVAJJIB-UHFFFAOYSA-M", "inchi": "InChI=1/3C6H5.C2H4O2.Pb/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1/rC20H18O2Pb/c1-17(21)22-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3", "smiles": "CC(=O)O[Pb](c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3122950, "pref_name": "RENCOFILSTAT", "inchikey": "KBARHGHBFILILC-NGIJKBHDSA-N", "inchi": "InChI=1S/C67H122N12O13/c1-26-48-63(88)73(19)46(17)62(87)74(20)50(34-38(4)5)59(84)72-53(41(10)11)66(91)75(21)49(33-37(2)3)58(83)69-44(15)57(82)70-45(16)61(86)76(22)51(35-39(6)7)64(89)77(23)52(36-40(8)9)65(90)78(24)54(42(12)13)67(92)79(25)55(60(85)71-48)56(81)43(14)31-29-27-28-30-32-68-47(18)80/h37-46,48-56,81H,26-36H2,1-25H3,(H,68,80)(H,69,83)(H,70,82)(H,71,85)(H,72,84)/t43-,44+,45-,46-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1", "smiles": "CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNC(C)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O"}, {"compound_id": 3224135, "pref_name": "CETYL PCA", "inchikey": "BJXKLGPZWDKIHU-IBGZPJMESA-N", "inchi": "InChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-21(24)19-16-17-20(23)22-19/h19H,2-18H2,1H3,(H,22,23)/t19-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1"}, {"compound_id": 3208416, "pref_name": "COENZYME A, TRILITHIUM SALT", "inchikey": "QSCBPHBAFBVXRK-UHFFFAOYSA-K", "inchi": "InChI=1/C21H36N7O16P3S.3Li/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28;;;/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35);;;/q;3*+1/p-3/rC21H33Li3N7O16P3S/c1-21(2,16(34)19(35)27-4-3-12(32)26-5-6-51)8-41-50(39,46-24)47-49(38,45-23)40-7-11-15(43-48(36,37)44-22)14(33)20(42-11)31-10-30-13-17(25)28-9-29-18(13)31/h9-11,14-16,20,33-34,51H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H2,25,28,29)", "smiles": "[Li]OP(=O)(O)OC1C(O)C(OC1COP(=O)(O[Li])OP(=O)(O[Li])OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS)n2cnc3c(N)ncnc23"}, {"compound_id": 3252838, "pref_name": "(2-METHOXY-1-METHYLETHYL)BENZENE", "inchikey": "JSLADQCPHDFYDG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "O(C)CC(C=1C=CC=CC1)C"}, {"compound_id": 3242004, "pref_name": "2-BUTENOIC ACID, 2-METHYL-, 1-METHYLETHYL ESTER, (2E)-", "inchikey": "VUPBIVVRPJDWNW-FNORWQNLSA-N", "inchi": "InChI=1/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3", "smiles": "O=C(OC(C)C)C(=CC)C"}, {"compound_id": 3220391, "pref_name": "SULICRINAT", "inchikey": "REORSPZOQXYWIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl3NO6S/c16-9-3-1-7(5-11(9)26(19,23)24)15(22)8-2-4-10(14(18)13(8)17)25-6-12(20)21/h1-5H,6H2,(H,20,21)(H2,19,23,24)", "smiles": "N[S](=O)(=O)c1cc(ccc1Cl)C(=O)c2ccc(OCC(O)=O)c(Cl)c2Cl"}, {"compound_id": 3443285, "pref_name": "7-CHLORO-1-CYCLOPROPYL-6-FLUORO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "ISPVACVJFUIDPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClFNO3/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6/h3-6H,1-2H2,(H,18,19)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(Cl)c(F)cc3C1=O"}, {"compound_id": 2123467, "pref_name": "CIPROFLOXACIN", "inchikey": "MYSWGUAQZAJSOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)", "smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O"}, {"compound_id": 3219017, "pref_name": "2-[(1,1-DIMETHYLETHYL)[2-HYDROXY-3-(TETRADECYLOXY)PROPYL]AMINO]ETHYL METHACRYLATE HYDROCHLORIDE", "inchikey": "SUILGOSEMVRNBG-UHFFFAOYSA-N", "inchi": "InChI=1/C27H53NO4.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-31-23-25(29)22-28(27(4,5)6)19-21-32-26(30)24(2)3;/h25,29H,2,7-23H2,1,3-6H3;1H", "smiles": "Cl.O=C(OCCN(CC(O)COCCCCCCCCCCCCCC)C(C)(C)C)C(=C)C"}, {"compound_id": 3195750, "pref_name": "1,3-PROPANEDIAMINE, N,N'-BIS(3-AMINOPROPYL)-", "inchikey": "ZAXCZCOUDLENMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2", "smiles": "[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]"}, {"compound_id": 3248469, "pref_name": "N,N'''-ETHYLENEBIS[1,3,5-TRIAZINE-2,4,6-TRIAMINE]", "inchikey": "GVOXAHOKHXNNBX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14N12/c9-3-15-4(10)18-7(17-3)13-1-2-14-8-19-5(11)16-6(12)20-8/h1-2H2,(H5,9,10,13,15,17,18)(H5,11,12,14,16,19,20)", "smiles": "N=1C(=NC(=NC1N)NCCNC=2N=C(N=C(N2)N)N)N"}, {"compound_id": 3244440, "pref_name": "STEARIC ACID, COMPOUND WITH N,N-DIMETHYLOCTADECYLAMINE (1:1)", "inchikey": "ZXALKJAAQSZAQQ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H43N.C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-20H2,1-3H3;2-17H2,1H3,(H,19,20)", "smiles": "CCCCCCCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3441263, "pref_name": "2-(5-(ALLYLOXY)-2,4-DICHLOROPHENYL)-3-HYDROXY-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "KBYKTNSLTRJARE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2NO3/c1-2-7-23-15-9-14(12(18)8-13(15)19)20-16(21)10-5-3-4-6-11(10)17(20)22/h2,8-9,16,21H,1,3-7H2", "smiles": "OC1N(C(=O)C2=C1CCCC2)c3cc(OCC=C)c(Cl)cc3Cl"}, {"compound_id": 3230387, "pref_name": "RANITIDINE TP 33", "inchikey": "ZDKPEHORJRASFL-ONEGZZNKSA-N", "inchi": "InChI=1S/C4H7N3O3/c5-4(3-7(9)10)6-1-2-8/h2-3,6H,1,5H2/b4-3+", "smiles": "NC(NCC=O)=C/[N+]([O-])=O"}, {"compound_id": 3226500, "pref_name": "1,1-DIFLUOROETHANE", "inchikey": "NPNPZTNLOVBDOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3", "smiles": "CC(F)F"}, {"compound_id": 3453313, "pref_name": "2-CYANO-N-DECYL-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "TXHDUPYGSLKPHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H33N3OS2/c1-4-5-6-7-8-9-10-11-12-20-17(22)18(15-19)23-13-16(14-24-18)21(2)3/h16H,4-14H2,1-3H3,(H,20,22)", "smiles": "CCCCCCCCCCNC(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3262340, "pref_name": "BENZENEACETIC ACID, 2,6-DICHLORO-", "inchikey": "SFAILOOQFZNOAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)", "smiles": "[O-]C(=O)Cc1c(Cl)cccc1Cl"}, {"compound_id": 3205117, "pref_name": "5-BROMOISATIN", "inchikey": "MBVCESWADCIXJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4BrNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)", "smiles": "Brc1cc2c(NC(=O)C2=O)cc1"}, {"compound_id": 3214593, "pref_name": "4-NITROSALICYLALDEHYDE", "inchikey": "HHDPXULKSZZACU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)3-7(5)10/h1-4,10H", "smiles": "Oc1c(C=O)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3237765, "pref_name": "2-(4-AMINOBENZAMIDO)PYRIDINE", "inchikey": "GBYNWLIJDNPFRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O/c13-10-6-4-9(5-7-10)12(16)15-11-3-1-2-8-14-11/h1-8H,13H2,(H,14,15,16)", "smiles": "c1ccnc(c1)NC(=O)c1ccc(cc1)N"}, {"compound_id": 3451593, "pref_name": "1-((4-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)-1-HYDROXYCYCLOHEXYL)METHYL)-3-(2,6-DIETHYLPHENYL)UREA", "inchikey": "NFIOLOZTOSDDCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H38BrClN2O3/c1-3-24-6-5-7-25(4-2)30(24)36-31(37)35-21-32(38)16-14-22(15-17-32)18-26-19-27(33)10-13-29(26)39-20-23-8-11-28(34)12-9-23/h5-13,19,22,38H,3-4,14-18,20-21H2,1-2H3,(H2,35,36,37)", "smiles": "CCc1cccc(CC)c1NC(=O)NCC2(O)CCC(Cc3cc(Br)ccc3OCc4ccc(Cl)cc4)CC2"}, {"compound_id": 3246462, "pref_name": "ETHYLIDENE BROMIDE", "inchikey": "APQIUTYORBAGEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4Br2/c1-2(3)4/h2H,1H3", "smiles": "CC(Br)Br"}, {"compound_id": 3455843, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-METHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "FYKAMCOOBHRKBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2OS/c1-11-14(20-10-18-11)15(19)17-9-12-5-7-13(8-6-12)16(2,3)4/h5-8,10H,9H2,1-4H3,(H,17,19)", "smiles": "Cc1ncsc1C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 2125126, "pref_name": "RANITIDINE BISMUTH CITRATE", "inchikey": "XAUTYMZTJWXZHZ-UHFFFAOYSA-K", "inchi": "InChI=1S/C13H22N4O3S.C6H8O7.Bi/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10;/h4-5,9,14-15H,6-8,10H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+3/p-3", "smiles": "CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3]"}, {"compound_id": 3460472, "pref_name": "9-ETHYL-6-(1-METHYL-1H-TETRAZOL-5-YLTHIO)-9HPURINE", "inchikey": "BANAMZKLELPQPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N8S/c1-3-17-5-12-6-7(17)10-4-11-8(6)18-9-13-14-15-16(9)2/h4-5H,3H2,1-2H3", "smiles": "CCn1cnc2c(Sc3nnnn3C)ncnc12"}, {"compound_id": 3258526, "pref_name": "UREA, N,N'-BIS(PHENYLMETHYL)-", "inchikey": "KATOLVAXCGIBLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18)", "smiles": "O=C(NCc1ccccc1)NCc1ccccc1"}, {"compound_id": 3201354, "pref_name": "1-TRIACONTENE", "inchikey": "WMZHDICSCDKPFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-30H2,2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C"}, {"compound_id": 3211585, "pref_name": "TRIDECANOIC ACID, 12-METHYL-, METHYL ESTER", "inchikey": "FLESKWMKPOBWDE-UHFFFAOYSA-N", "smiles": "CC(C)CCCCCCCCCCC(OC)=O"}, {"compound_id": 3241066, "pref_name": "1,1-DIMETHYLPROPYL HYDROPEROXIDE", "inchikey": "XRXANEMIFVRKLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-4-5(2,3)7-6/h6H,4H2,1-3H3", "smiles": "CCC(C)(C)OO"}, {"compound_id": 3443579, "pref_name": "2-PHENYL-6-(3-PHENYL-4H-1,2,4-TRIAZOL-4-YL)BENZO[D]OXAZOLE", "inchikey": "UMUMYWDYAGYJBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N4O/c1-3-7-15(8-4-1)20-24-22-14-25(20)17-11-12-18-19(13-17)26-21(23-18)16-9-5-2-6-10-16/h1-14H", "smiles": "o1c(nc2ccc(cc12)n3cnnc3c4ccccc4)c5ccccc5"}, {"compound_id": 3197460, "pref_name": "1,1-DIETHOXY-2-METHYLBUTANE", "inchikey": "PAPSQZAQCBGYCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O2/c1-5-8(4)9(10-6-2)11-7-3/h8-9H,5-7H2,1-4H3", "smiles": "CCOC(OCC)C(C)CC"}, {"compound_id": 2322021, "pref_name": "BIFONAZOLE", "inchikey": "OCAPBUJLXMYKEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H", "smiles": "c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1"}, {"compound_id": 3218450, "pref_name": "BENZOYL CHLORIDE, 3,5-BIS(CHLOROSULFONYL)-", "inchikey": "UCPAOLHXMFSGKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl3O5S2/c8-7(11)4-1-5(16(9,12)13)3-6(2-4)17(10,14)15/h1-3H", "smiles": "ClC(=O)c1cc(cc(c1)S(=O)(=O)Cl)S(=O)(=O)Cl"}, {"compound_id": 3204415, "pref_name": "2-CHLORO-5-(HEXADECAN-2-YL)BENZENE-1,4-DIOL", "inchikey": "BCSYCAJWKGGPRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H37ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)19-16-22(25)20(23)17-21(19)24/h16-18,24-25H,3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCCC(C)c1cc(O)c(Cl)cc1O"}, {"compound_id": 3440757, "pref_name": "(Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-1-(6-CHLORO-3-PYRIDINYL)METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDINE", "inchikey": "WIKFERQORINXCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22Cl2N6O2/c1-3-26(11-15-5-7-18(21)23-9-15)19-16(27(28)29)12-25(13-24(19)2)10-14-4-6-17(20)22-8-14/h4-9H,3,10-13H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(Cc3ccc(Cl)nc3)CN2C)[N+](=O)[O-]"}, {"compound_id": 3450424, "pref_name": "5-CHLORO-2-(PHENOXYMETHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "GQTJNDVTMOSIJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClNO3/c16-11-7-4-8-12-14(11)15(18)20-13(17-12)9-19-10-5-2-1-3-6-10/h1-8H,9H2", "smiles": "Clc1cccc2N=C(COc3ccccc3)OC(=O)c12"}, {"compound_id": 3203547, "pref_name": "BENZENESULFONIC ACID, 5-AMINO-2-CHLORO-", "inchikey": "VPXCXBHLKDPWQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11)", "smiles": "Nc1cc(c(Cl)cc1)S(=O)(=O)O"}, {"compound_id": 3431655, "pref_name": "ISOHOPEAPHENOL", "inchikey": "YJOJSELIMKPLBK-PHBAUQNWSA-N", "inchi": "InChI=1S/C57H44O11/c1-26-18-38-48(42(65)19-26)46(27-2-10-31(58)11-3-27)52(40-21-36(63)24-44-50(40)54(38)56(67-44)29-6-14-33(60)15-7-29)53-41-22-37(64)25-45-51(41)55(57(68-45)30-8-16-34(61)17-9-30)39-20-35(62)23-43(66)49(39)47(53)28-4-12-32(59)13-5-28/h2-25,46-47,52-66H,1H3/t46-,47-,52?,53?,54-,55-,56+,57+/m1/s1", "smiles": "Cc1cc(O)c2[C@H](C(C3[C@H](c4ccc(O)cc4)c5c(O)cc(O)cc5[C@H]6[C@@H](Oc7cc(O)cc3c67)c8ccc(O)cc8)c9cc(O)cc%10O[C@H]([C@H](c2c1)c9%10)c%11ccc(O)cc%11)c%12ccc(O)cc%12"}, {"compound_id": 3439451, "pref_name": "4-(6,8-DIBROMO-4-OXO-1,2,3,4-TETRAHYDROQUINOLIN-2-YL)BENZONITRILE", "inchikey": "PSSXEFIBECIPRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Br2N2O/c17-11-5-12-15(21)7-14(20-16(12)13(18)6-11)10-3-1-9(8-19)2-4-10/h1-6,14,20H,7H2", "smiles": "Brc1cc(Br)c2NC(CC(=O)c2c1)c3ccc(cc3)C#N"}, {"compound_id": 3222119, "pref_name": "ALLYLAMINE", "inchikey": "VVJKKWFAADXIJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2", "smiles": "NCC=C"}, {"compound_id": 3221885, "pref_name": "PRIMOBOLAN", "inchikey": "PGAUJQOPTMSERF-SFQBHUMCSA-N", "smiles": "CC1=CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4OC(=O)C)C)C"}, {"compound_id": 3443955, "pref_name": "2-(BENZYLSULFONYL)-5-(2-PHENYLQUINOLIN-4-YL)-1,3,4-OXADIAZOLE", "inchikey": "CEQTZKJNVZFJJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17N3O3S/c28-31(29,16-17-9-3-1-4-10-17)24-27-26-23(30-24)20-15-22(18-11-5-2-6-12-18)25-21-14-8-7-13-19(20)21/h1-15H,16H2", "smiles": "O=S(=O)(Cc1ccccc1)c2oc(nn2)c3cc(nc4ccccc34)c5ccccc5"}, {"compound_id": 3441353, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(4-NITROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHYLTHIO)PYRIDAZIN-3(2H)-ONE", "inchikey": "LOGABJPWKBUJFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClN5O4S/c1-17(2,3)22-16(24)14(18)12(8-19-22)28-9-13-20-21-15(27-13)10-4-6-11(7-5-10)23(25)26/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2oc(nn2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3237519, "pref_name": "2,6,6-TRIMETHYL-2-CYCLOHEXENE-1,4-DIONE", "inchikey": "AYJXHIDNNLJQDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3", "smiles": "O=C(C(=CC(=O)C1)C)C1(C)C"}, {"compound_id": 3207885, "pref_name": "2,5,8,11-TETRAMETHYLDODEC-6-YNE-5,8-DIOL", "inchikey": "RHRRUYIZUBAQTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O2/c1-13(2)7-9-15(5,17)11-12-16(6,18)10-8-14(3)4/h13-14,17-18H,7-10H2,1-6H3", "smiles": "CC(C)CCC(C)(O)C#CC(C)(O)CCC(C)C"}, {"compound_id": 3452058, "pref_name": "2-AMINO-7-METHYL-4-(4-NITROPHENYL)-5-OXO-4,5-DIHYDROPYRANO[4,3-B]PYRAN-3-CARBONITRILE", "inchikey": "SDXLGWQGANTHJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3O5/c1-8-6-12-14(16(20)23-8)13(11(7-17)15(18)24-12)9-2-4-10(5-3-9)19(21)22/h2-6,13H,18H2,1H3", "smiles": "CC1=CC2=C(C(C(=C(N)O2)C#N)c3ccc(cc3)[N+](=O)[O-])C(=O)O1"}, {"compound_id": 3213705, "pref_name": "SEDRIDINE", "inchikey": "GFKFBLJVPWRDEL-YUMQZZPRSA-N", "inchi": "InChI=1S/C8H17NO/c1-7(10)6-8-4-2-3-5-9-8/h7-10H,2-6H2,1H3/t7-,8-/m0/s1", "smiles": "C[C@H](O)C[C@@H]1CCCCN1"}, {"compound_id": 3435107, "pref_name": "(S)-1-((10-BROMO-3,6,7-TRIMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "NBKQKDZYDCSVIK-QHCPKHFHSA-N", "inchi": "InChI=1S/C27H33BrN2O4/c1-6-29(7-2)27(31)23-9-8-12-30(23)16-22-21-15-25(34-5)24(33-4)14-20(21)19-13-17(32-3)10-11-18(19)26(22)28/h10-11,13-15,23H,6-9,12,16H2,1-5H3/t23-/m0/s1", "smiles": "CCN(CC)C(=O)[C@@H]1CCCN1Cc2c(Br)c3ccc(OC)cc3c4cc(OC)c(OC)cc24"}, {"compound_id": 3436349, "pref_name": "2-(((1S,4AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)METHYL)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "SCGRICSKWLGZJT-GICUAZGISA-N", "inchi": "InChI=1S/C32H35NO2/c1-20(2)22-12-14-26-23(18-22)13-15-27-31(3,16-7-17-32(26,27)4)19-33-29(34)24-10-5-8-21-9-6-11-25(28(21)24)30(33)35/h5-6,8-12,14,18,20,27H,7,13,15-17,19H2,1-4H3/t27?,31-,32-/m1/s1", "smiles": "CC(C)c1ccc2c(CCC3[C@@](C)(CN4C(=O)c5cccc6cccc(C4=O)c56)CCC[C@]23C)c1"}, {"compound_id": 2125620, "pref_name": "ZANAMIVIR", "inchikey": "ARAIBEBZBOPLMB-UFGQHTETSA-N", "inchi": "InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1", "smiles": "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N"}, {"compound_id": 3439791, "pref_name": "8-(4-METHYLBENZYLOXY)-5,6-DIHYDRO-4HBENZO[F][1,2,4]TRIAZOLO[4,3-A]AZEPINE", "inchikey": "RWGZKAIHWFSEGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O/c1-14-5-7-15(8-6-14)12-23-17-9-10-18-16(11-17)3-2-4-19-21-20-13-22(18)19/h5-11,13H,2-4,12H2,1H3", "smiles": "Cc1ccc(COc2ccc3c(CCCc4nncn34)c2)cc1"}, {"compound_id": 3252518, "pref_name": "2-(2-(NONYLPHENOXY)ETHOXY)ETHYL PALMITATE", "inchikey": "KBZILBKIQHLSTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H62O4/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-28-35(36)39-32-30-37-29-31-38-34-27-24-23-26-33(34)25-21-19-17-10-8-6-4-2/h23-24,26-27H,3-22,25,28-32H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCOCCOC1=CC=CC=C1CCCCCCCCC"}, {"compound_id": 3236754, "pref_name": "1-PIPERAZINEETHANOL", "inchikey": "WFCSWCVEJLETKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2", "smiles": "OCCN1CCNCC1"}, {"compound_id": 3219530, "pref_name": "ETHYL 2-CYANO-3,3-DIPHENYLACRYLATE", "inchikey": "IAJNXBNRYMEYAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3", "smiles": "CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1"}, {"compound_id": 3198120, "pref_name": "2,2-DIMETHYL-3-(MORPHOLIN-4-YL)PROPANAL", "inchikey": "KVOOZKISXYTWCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2/c1-9(2,8-11)7-10-3-5-12-6-4-10/h8H,3-7H2,1-2H3", "smiles": "CC(C)(CN1CCOCC1)C=O"}, {"compound_id": 3219149, "pref_name": "5-O-DESMETHYL DONEPEZIL", "inchikey": "DSMISVLYMKJMLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO3/c1-27-22-14-20-18(13-21(22)25)12-19(23(20)26)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3", "smiles": "COc1cc2c(CC(CC3CCN(CC3)Cc3ccccc3)C2=O)cc1O"}, {"compound_id": 3455241, "pref_name": "(E)-N-ISOBUTYLUNDECA-2-EN-8,10-DIYNAMIDE", "inchikey": "YKYOIMJLSMZUBA-VAWYXSNFSA-N", "inchi": "InChI=1S/C15H21NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,11-12,14H,7-10,13H2,2-3H3,(H,16,17)/b12-11+", "smiles": "CC(C)CNC(=O)\\C=C\\CCCCC#CC#C"}, {"compound_id": 3454891, "pref_name": "BUTYL 3-(2,5-DIMETHYLPHENYLCARBAMOYL)-5,6-DIMETHYLPYRAZINE-2-CARBOXYLATE", "inchikey": "PVPAQXAOOIPYSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-6-7-10-26-20(25)18-17(21-14(4)15(5)22-18)19(24)23-16-11-12(2)8-9-13(16)3/h8-9,11H,6-7,10H2,1-5H3,(H,23,24)", "smiles": "CCCCOC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3211467, "pref_name": "4-HEPTADECAFLUOROOCTANESULFONAMIDOBENZENESULFONIC ACID SODIUM SALT", "inchikey": "AVYIXHKQCYKHDI-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H6F17NO5S2/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)39(36,37)32-5-1-3-6(4-2-5)38(33,34)35/h1-4,32H,(H,33,34,35)", "smiles": "[Na+].[O-]S(=O)(=O)C1=CC=C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3432519, "pref_name": "SID26661115 ", "inchikey": "ZLLLEGCEGUCWEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O5S/c1-24-9-7-19-16(22)14-13(11-27-12-3-5-18-6-4-12)21-26-15(14)17(23)20-8-10-25-2/h3-6H,7-11H2,1-2H3,(H,19,22)(H,20,23)", "smiles": "COCCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCOC"}, {"compound_id": 3257741, "pref_name": "BENZO-1,3-DIOXOLE-5-METHANOL PROPANOATE", "inchikey": "FVRCUNZJSLRIKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c1-2-11(12)13-6-8-3-4-9-10(5-8)15-7-14-9/h3-5H,2,6-7H2,1H3", "smiles": "CCC(=O)OCc1cc2c(OCO2)cc1"}, {"compound_id": 3230991, "pref_name": "DIHEXYL DISULPHIDE", "inchikey": "GJPDBURPGLWRPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26S2/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCSSCCCCCC"}, {"compound_id": 3448562, "pref_name": "2-ACETYLAMINO-2-ETHOXYCARBONYL-3-(2-FURYL)PROPANOIC ACID", "inchikey": "ZZIYCVUIAIKHIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO6/c1-3-18-11(17)12(10(15)16,13-8(2)14)7-9-5-4-6-19-9/h4-6H,3,7H2,1-2H3,(H,13,14)(H,15,16)", "smiles": "CCOC(=O)C(Cc1occc1)(NC(=O)C)C(=O)O"}, {"compound_id": 3228550, "pref_name": "1,2-DIBROMO-1-ETHOXYETHANE", "inchikey": "YNQUMIFEHUKSMO-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Br2O/c1-2-7-4(6)3-5/h4H,2-3H2,1H3", "smiles": "BrCC(Br)OCC"}, {"compound_id": 3431101, "pref_name": "N'-(4-NITROBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "HLPMEKJZGSAPBE-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H10N4O3/c18-13(11-5-7-14-8-6-11)16-15-9-10-1-3-12(4-2-10)17(19)20/h1-9H,(H,16,18)/b15-9+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\NC(=O)c2ccncc2)cc1"}, {"compound_id": 3453499, "pref_name": "2-(2-OXOINDOLIN-3-YLIDENE)-N-(2-(TRIFLUOROMETHYL)PHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "UKYWEAVXNNEGNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N4OS/c17-16(18,19)10-6-2-4-8-12(10)21-15(25)23-22-13-9-5-1-3-7-11(9)20-14(13)24/h1-8H,(H,20,22,24)(H2,21,23,25)", "smiles": "FC(F)(F)c1ccccc1NC(=S)N\\N=C\\2/C(=O)Nc3ccccc23"}, {"compound_id": 3208678, "pref_name": "FURALAZINE", "inchikey": "RWOLIGKRDWLZSV-OWOJBTEDSA-N", "inchi": "InChI=1S/C9H7N5O3/c10-9-11-5-6(12-13-9)1-2-7-3-4-8(17-7)14(15)16/h1-5H,(H2,10,11,13)/b2-1+", "smiles": "Nc1ncc(/C=C/c2oc(cc2)[N+]([O-])=O)nn1"}, {"compound_id": 3248395, "pref_name": "6-CHLORO-1H-INDAZOL-3-AMINE", "inchikey": "BPTYMRSBTUERSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,(H3,9,10,11)", "smiles": "Nc1n[nH]c2c1ccc(Cl)c2"}, {"compound_id": 3222596, "pref_name": "CYFLUTHRIN ISOMER 1 ", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "inchi": "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20-/m0/s1", "smiles": "CC1([C@H]([C@H]1C(=O)O[C@@H](C#N)c2ccc(c(c2)Oc3ccccc3)F)C=C(Cl)Cl)C"}, {"compound_id": 3207251, "pref_name": "METHYL 4-OXOPIPERIDINE-3-CARBOXYLATE HYDROCHLORIDE", "inchikey": "NMAACQILAGCQPR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NO3.ClH/c1-11-7(10)5-4-8-3-2-6(5)9;/h5,8H,2-4H2,1H3;1H", "smiles": "Cl.O=C(OC)C1C(=O)CCNC1"}, {"compound_id": 3448404, "pref_name": "S,S'-4-[1-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]-BIS(THIOBENZOATE)HYDROCHLORIDE", "inchikey": "SWLNSOZNHZRGOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO2S2.ClH/c1-21(2)15-18(25-20(23)17-11-7-4-8-12-17)13-14-24-19(22)16-9-5-3-6-10-16;/h3-12,18H,13-15H2,1-2H3;1H", "smiles": "Cl.CN(C)CC(CCSC(=O)c1ccccc1)SC(=O)c2ccccc2"}, {"compound_id": 3441625, "pref_name": "N-(5-ETHYLTHIAZOL-2-YL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "DTTUDQUPIKKEQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4OS2/c1-3-6-4-10-9(15-6)11-8(14)7-5(2)12-13-16-7/h4H,3H2,1-2H3,(H,10,11,14)", "smiles": "CCc1cnc(NC(=O)c2snnc2C)s1"}, {"compound_id": 3431662, "pref_name": "(E)-2-(4-METHOXYSTYRYL)-4H-CHROMEN-4-ONE ", "inchikey": "SNRMIADKIKDZCS-DHZHZOJOSA-N", "inchi": "InChI=1S/C18H14O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-12H,1H3/b11-8+", "smiles": "COc1ccc(\\C=C\\C2=CC(=O)c3ccccc3O2)cc1"}, {"compound_id": 3220230, "pref_name": "BIS(P-FLUOROPHENYL)SULPHONE", "inchikey": "PLVUIVUKKJTSDM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8F2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H", "smiles": "O=S(=O)(C1=CC=C(F)C=C1)C2=CC=C(F)C=C2"}, {"compound_id": 3431967, "pref_name": "(+/-)-PENTAACETYLCATECHIN", "inchikey": "BKYWAYNSDFXIPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3", "smiles": "CC(=O)OC1Cc2c(OC(=O)C)cc(OC(=O)C)cc2OC1c3ccc(OC(=O)C)c(OC(=O)C)c3"}, {"compound_id": 3216059, "pref_name": "PHOSPHONIC ACID, OCTADECYL-, DIMETHYL ESTER", "inchikey": "FPYLHOQPWCQAIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43O3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(21,22-2)23-3/h4-20H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCP(=O)(OC)OC"}, {"compound_id": 3236644, "pref_name": "5-((2-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)-4-SULPHOPHENYL)SULPHONYL)SALICYLIC ACID", "inchikey": "SQFSKKWFISMBPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O9S2/c1-9-6-16(21)19(18-9)13-8-11(30(26,27)28)3-5-15(13)29(24,25)10-2-4-14(20)12(7-10)17(22)23/h2-5,7-8,20H,6H2,1H3,(H,22,23)(H,26,27,28)", "smiles": "CC1=NN(C(=O)C1)c1cc(ccc1S(=O)(=O)c1cc(C(=O)O)c(O)cc1)S(=O)(=O)O"}, {"compound_id": 3213325, "pref_name": "PHENOL, 2-METHYL-4-NITRO-", "inchikey": "KDQPMQNHVQVVMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3", "smiles": "Cc1cc(ccc1O)[N+](=O)[O-]"}, {"compound_id": 3228995, "pref_name": "3-METHYLBENZYL ALCOHOL", "inchikey": "JJCKHVUTVOPLBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3", "smiles": "Cc1cccc(CO)c1"}, {"compound_id": 3427950, "pref_name": "1-TETRADECYL-1H-IMIDAZOLE ", "inchikey": "TZMGRMKTZVQDMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-16-14-18-17-19/h14,16-17H,2-13,15H2,1H3", "smiles": "CCCCCCCCCCCCCCn1ccnc1"}, {"compound_id": 3241599, "pref_name": "1-(ALLYLOXY)-2-METHYL-1-OXOPROPAN-2-YL 2-CHLORO-5-NITROBENZOATE", "inchikey": "WPERCSAKEFXBRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNO6/c1-4-7-21-13(18)14(2,3)22-12(17)10-8-9(16(19)20)5-6-11(10)15/h4-6,8H,1,7H2,2-3H3", "smiles": "CC(C)(OC(=O)c1cc(ccc1Cl)[N+]([O-])=O)C(=O)OCC=C"}, {"compound_id": 3430400, "pref_name": "TEBUCONAZOLE", "inchikey": "PXMNMQRDXWABCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3", "smiles": "CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2"}, {"compound_id": 3214348, "pref_name": "P-DI-TERT-BUTYLBENZENE", "inchikey": "OOWNNCMFKFBNOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3", "smiles": "CC(C)(C)c1ccc(cc1)C(C)(C)C"}, {"compound_id": 3251730, "pref_name": "2-(5-HEXENYLTHIO)ETHANOL", "inchikey": "QLRYIIWLWDKURG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16OS/c1-2-3-4-5-7-10-8-6-9/h2,9H,1,3-8H2", "smiles": "OCCSCCCCC=C"}, {"compound_id": 3193401, "pref_name": "4-{[(PERFLUOROOCTYL)SULFONYL](METHYL)AMINO}BUTYL 2-METHYL-2-PROPENOATE", "inchikey": "DJKGXDGHCIHDPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F17NO4S/c1-8(2)9(36)39-7-5-4-6-35(3)40(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h1,4-7H2,2-3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCOC(=O)C(=C)C"}, {"compound_id": 3443804, "pref_name": "5-(4-(BENZYLOXY)PHENYL)-1-PHENYL-3-(4-METHYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "SCBYJPBVHYABDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26N2O/c1-22-12-14-24(15-13-22)28-20-29(31(30-28)26-10-6-3-7-11-26)25-16-18-27(19-17-25)32-21-23-8-4-2-5-9-23/h2-19,29H,20-21H2,1H3", "smiles": "Cc1ccc(cc1)C2=NN(C(C2)c3ccc(OCc4ccccc4)cc3)c5ccccc5"}, {"compound_id": 3234228, "pref_name": "1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-PENTADECAFLUORO-N-(2-HYDROXYETHYL)HEPTANE-1-SULFONAMIDE", "inchikey": "LJJUSVBJKZXMCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6F15NO3S/c10-3(11,4(12,13)6(16,17)8(20,21)22)5(14,15)7(18,19)9(23,24)29(27,28)25-1-2-26/h25-26H,1-2H2", "smiles": "FC(C(C(F)(F)F)(F)F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(NCCO)=O"}, {"compound_id": 3457374, "pref_name": "1,3-(DIHYDROXYPROP-2-YL)-6-[3-(2-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "XGRKGHCNVDZQGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N8O2/c1-12(2)29-11-24-16-18(26-21(27-19(16)29)28-20(31)13(3)30)25-15-7-4-6-14(10-15)17-22-8-5-9-23-17/h4-13,20,30-31H,1-3H3,(H2,25,26,27,28)", "smiles": "CC(O)C(O)Nc1nc(Nc2cccc(c2)c3ncccn3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3460309, "pref_name": "2-[2-(4-PHENYLPIPERAZIN-1-YL)ETHYL]-6-(4-METHOXYPHENYL)PYRIDAZIN-3(2H)-ONE", "inchikey": "GOTQCSCCTZEWRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N4O2/c1-29-21-9-7-19(8-10-21)22-11-12-23(28)27(24-22)18-15-25-13-16-26(17-14-25)20-5-3-2-4-6-20/h2-12H,13-18H2,1H3", "smiles": "COc1ccc(cc1)C2=NN(CCN3CCN(CC3)c4ccccc4)C(=O)C=C2"}, {"compound_id": 3256053, "pref_name": "N-[5-[BIS(2-METHOXYETHYL)AMINO]-2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-4-(2-METHOXYETHOXY)PHENYL]ACETAMIDE", "inchikey": "ZETKQWGXWDYFDO-UHFFFAOYSA-N", "inchi": "InChI=1/C23H29ClN6O9/c1-15(31)25-18-13-20(28(5-7-36-2)6-8-37-3)22(39-10-9-38-4)14-19(18)26-27-23-17(24)11-16(29(32)33)12-21(23)30(34)35/h11-14H,5-10H2,1-4H3,(H,25,31)", "smiles": "O=C(NC=1C=C(C(OCCOC)=CC1N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CCOC)CCOC)C"}, {"compound_id": 2324414, "pref_name": "NAVOCAFTOR", "inchikey": "WOXOLLSAICIZNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11F3N4O5S/c16-15(17,18)27-8-1-3-9(4-2-8)28(24,25)10-5-11(19)13(20-6-10)14-22-21-12(7-23)26-14/h1-6,23H,7,19H2", "smiles": "Nc1cc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cnc1-c1nnc(CO)o1"}, {"compound_id": 3229273, "pref_name": "N-BENZYLOXYCARBONYL-L-ISOLEUCINE", "inchikey": "JSHXJPFZKBRLFU-KFJBMODSSA-N", "inchi": "InChI=1/C14H19NO4/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)O)C(C)CC"}, {"compound_id": 3237186, "pref_name": "4,4'-VINYLENEDIANILINIUM DICHLORIDE", "inchikey": "KOGDFDWINXIWHI-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H14N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H,15-16H2/b2-1+", "smiles": "[Cl-].[Cl-].[NH3+]c1ccc(cc1)C=Cc2ccc([NH3+])cc2"}, {"compound_id": 3205798, "pref_name": "5-AMINO-2-[(METHYLSULPHONYL)OXY]BENZOIC ACID HYDROCHLORIDE", "inchikey": "PGARGKIVTZUQEU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9NO5S.ClH/c1-15(12,13)14-7-3-2-5(9)4-6(7)8(10)11;/h2-4H,9H2,1H3,(H,10,11);1H", "smiles": "Cl.O=C(O)C1=CC(N)=CC=C1OS(=O)(=O)C"}, {"compound_id": 2123543, "pref_name": "CROTAMITON", "inchikey": "DNTGGZPQPQTDQF-XBXARRHUSA-N", "inchi": "InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+", "smiles": "C/C=C/C(=O)N(CC)c1ccccc1C"}, {"compound_id": 3202544, "pref_name": "ETHYL 5-(4-CHLOROBENZOYL)-1,4-DIMETHYL-1H-PYRROLE-2-ACETATE", "inchikey": "AGKFMUXEONTGAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO3/c1-4-22-15(20)10-14-9-11(2)16(19(14)3)17(21)12-5-7-13(18)8-6-12/h5-9H,4,10H2,1-3H3", "smiles": "CCOC(=O)Cc1cc(C)c(n1C)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3457316, "pref_name": "2-FLUOROMETHYL-5,6,7,8-TETRAHYDROBENZO(B)THIENO-[2,3-D]PYRIMIDIN-4(3H)-ONE", "inchikey": "CMJCJLDCQFLJHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11FN2OS/c12-5-8-13-10(15)9-6-3-1-2-4-7(6)16-11(9)14-8/h1-5H2,(H,13,14,15)", "smiles": "FCC1=Nc2sc3CCCCc3c2C(=O)N1"}, {"compound_id": 2322205, "pref_name": "LOMIBUVIR", "inchikey": "WPMJNLCLKAKMLA-VVPTUSLJSA-N", "inchi": "InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19-", "smiles": "CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](O)CC2)c(C(=O)O)s1"}, {"compound_id": 3445295, "pref_name": "1,3-DIMETHYL-2,6-(P-METHYLPHENYL)PIPERIDIN-4-ONE O-BENZYLOXIME", "inchikey": "MYJGQDAWAPCJPW-WCTVFOPTSA-N", "inchi": "InChI=1S/C28H32N2O/c1-20-10-14-24(15-11-20)27-18-26(29-31-19-23-8-6-5-7-9-23)22(3)28(30(27)4)25-16-12-21(2)13-17-25/h5-17,22,27-28H,18-19H2,1-4H3/b29-26-", "smiles": "CC1C(N(C)C(C/C/1=N/OCc2ccccc2)c3ccc(C)cc3)c4ccc(C)cc4"}, {"compound_id": 3203287, "pref_name": "2-AMINO-4-(TRIFLUOROMETHYL)BENZENETHIOL", "inchikey": "MVTRQRSNYWDWMY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F3NS/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2", "smiles": "FC(F)(F)C1=CC=C(S)C(N)=C1"}, {"compound_id": 3439352, "pref_name": "4-(2-FURYLMETHYL)-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "CBTOHKIGSPTQTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O2/c1-6-9-10-8(12)11(6)5-7-3-2-4-13-7/h2-4H,5H2,1H3,(H,10,12)", "smiles": "CC1=NNC(=O)N1Cc2occc2"}, {"compound_id": 3259021, "pref_name": "5-METHOXY-2,3-DIHYDRO-1H-INDEN-2-AMINE", "inchikey": "HLXHCNWEVQNNKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-12-10-3-2-7-4-9(11)5-8(7)6-10/h2-3,6,9H,4-5,11H2,1H3", "smiles": "COC1=CC2=C(CC(C2)N)C=C1"}, {"compound_id": 3232332, "pref_name": "2-METHYL-P-PHENYLENEDIAMINE SULFATE", "inchikey": "KZTWOUOZKZQDMN-UHFFFAOYSA-N", "smiles": "OS(O)(=O)=O.Cc1cc(N)ccc1N"}, {"compound_id": 3218945, "pref_name": "8-(2-AMINOETHYLAMINO)NAPHTHALENE-1-SULPHONIC ACID", "inchikey": "XCNDHKWVELDQPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O3S/c13-7-8-14-10-5-1-3-9-4-2-6-11(12(9)10)18(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17)", "smiles": "NCCNc1cccc2c1c(ccc2)S(=O)(=O)O"}, {"compound_id": 3259744, "pref_name": "MYOSMINE", "inchikey": "DPNGWXJMIILTBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2", "smiles": "C1CN=C(C1)C1=CN=CC=C1"}, {"compound_id": 3199840, "pref_name": "2,3,5-TRITHIAHEXANE", "inchikey": "MYIOBINSHMEDEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3", "smiles": "C(SSC)SC"}, {"compound_id": 3211768, "pref_name": "DODECANOIC ACID, PHENYLMETHYL ESTER", "inchikey": "QNRYOQRUGRVBRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCc1ccccc1"}, {"compound_id": 3241004, "pref_name": "4-T-BUTYLIODOBENZENE", "inchikey": "WQVIVQDHNKQWTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13I/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3", "smiles": "CC(C)(C)c1ccc(I)cc1"}, {"compound_id": 3232461, "pref_name": "DISULFIDE, BIS(4-NITROPHENYL)", "inchikey": "KWGZRLZJBLEVFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O4S2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h1-8H", "smiles": "[O-][N+](=O)c1ccc(SSc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3458371, "pref_name": "4-[3-(4-METHYLPHENYL)-6-(2-NAPHTHYL)-4-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "HGRIIJNOUZWBLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H21F3N4O2S/c1-18-6-8-20(9-7-18)28-27-25(30(31,32)33)17-26(22-11-10-19-4-2-3-5-21(19)16-22)35-29(27)37(36-28)23-12-14-24(15-13-23)40(34,38)39/h2-17H,1H3,(H2,34,38,39)", "smiles": "Cc1ccc(cc1)c2nn(c3ccc(cc3)S(=O)(=O)N)c4nc(cc(c24)C(F)(F)F)c5ccc6ccccc6c5"}, {"compound_id": 3230576, "pref_name": "2-CHLORO-4,6-DIMETHOXY-1,3,5-TRIAZINE", "inchikey": "GPIQOFWTZXXOOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6ClN3O2/c1-10-4-7-3(6)8-5(9-4)11-2/h1-2H3", "smiles": "COc1nc(Cl)nc(OC)n1"}, {"compound_id": 2125337, "pref_name": "SULINDAC", "inchikey": "MLKXDPUZXIRXEP-MFOYZWKCSA-N", "inchi": "InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-", "smiles": "CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\\c1ccc([S+](C)[O-])cc1"}, {"compound_id": 2321223, "pref_name": "TERODILINE", "inchikey": "UISARWKNNNHPGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3", "smiles": "CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C"}, {"compound_id": 3207222, "pref_name": "N,2-DIPHENYLACETAMIDE", "inchikey": "KYPIASPTMDEDQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c16-14(11-12-7-3-1-4-8-12)15-13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16)", "smiles": "O=C(Cc1ccccc1)Nc1ccccc1"}, {"compound_id": 3247766, "pref_name": "2-BENZYLCYCLOHEXYLAMINE", "inchikey": "YOPIHDSNQOMRGC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,14H2", "smiles": "NC1CCCCC1CC=2C=CC=CC2"}, {"compound_id": 3219844, "pref_name": "5'-FLUORO-2'-HYDROXYBUTYROPHENONE", "inchikey": "CZDPWPGEGYTPRW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11FO2/c1-2-3-9(12)8-6-7(11)4-5-10(8)13/h4-6,13H,2-3H2,1H3", "smiles": "O=C(C1=CC(F)=CC=C1O)CCC"}, {"compound_id": 3260043, "pref_name": "CARMOXIROLE", "inchikey": "AFSOIHMEOKEZJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)", "smiles": "OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c4ccccc4)c2c1"}, {"compound_id": 3221344, "pref_name": "2,4-DICHLOROACETANILIDE", "inchikey": "GZSGTFDLLISMMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)", "smiles": "CC(=O)Nc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3243006, "pref_name": "SODIUM 2-HYDROXYHEXANE-1-SULPHONATE", "inchikey": "NIRFIZPUVBNGDT-UHFFFAOYSA-M", "inchi": "InChI=1/C6H14O4S.Na/c1-2-3-4-6(7)5-11(8,9)10;/h6-7H,2-5H2,1H3,(H,8,9,10);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CC(O)CCCC"}, {"compound_id": 3211538, "pref_name": "ETHANOL, 2-(ETHYLAMINO)-, HYDROGEN SULFATE (ESTER)", "inchikey": "NDICMYVRYUEIEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO4S/c1-2-5-3-4-9-10(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)", "smiles": "CCNCCOS(=O)(=O)O"}, {"compound_id": 2127772, "pref_name": "PF-04418948", "inchikey": "LWJGMYMNSNVCEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)", "smiles": "COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1"}, {"compound_id": 3244672, "pref_name": "N-(DIMETHYLPHENYL)-3-OXOBUTYRAMIDE", "inchikey": "JLBRPUWVDHSZKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO2/c1-8-5-4-6-11(10(8)3)13-12(15)7-9(2)14/h4-6H,7H2,1-3H3,(H,13,15)", "smiles": "CC(=O)CC(=O)Nc1c(C)c(C)ccc1"}, {"compound_id": 3223800, "pref_name": "3-(DICHLOROMETHYLSILYL)PROPYL METHACRYLATE", "inchikey": "QXKMQBOTKLTKOE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14Cl2O2Si/c1-7(2)8(11)12-5-4-6-13(3,9)10/h1,4-6H2,2-3H3", "smiles": "O=C(OCCC[Si](Cl)(Cl)C)C(=C)C"}, {"compound_id": 3429251, "pref_name": "12-AMINODODECANOIC ACID", "inchikey": "PBLZLIFKVPJDCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)", "smiles": "NCCCCCCCCCCCC(=O)O"}, {"compound_id": 3236974, "pref_name": "[14-(ACETYLOXY)-20-ETHYL-7,8-DIHYDROXY-1,6,16-TRIMETHOXYACONITAN-4-YL]METHYL 2-(3-METHYL-2,5-DIOXOPYRROLIDIN-1-YL)BENZOATE (NUDICAULINE)", "inchikey": "IPWQJEONCUFCOR-RNNMQTRDSA-N", "inchi": "InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19-,22+,23+,25-,26-,28+,29-,30+,31-,34?,35-,36+,37-,38+/m0/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C"}, {"compound_id": 3254599, "pref_name": "TETRABROMODODECENE", "inchikey": "IKGMIRAZNOAXEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18Br4/c13-9-5-3-1-2-4-6-10(14)12(16)8-7-11(9)15/h1-2,9-12H,3-8H2", "smiles": "BrC1CCC=CCCC(Br)C(Br)CCC1Br"}, {"compound_id": 2124529, "pref_name": "LULICONAZOLE", "inchikey": "YTAOBBFIOAEMLL-REQDGWNSSA-N", "inchi": "InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1", "smiles": "N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1"}, {"compound_id": 3459289, "pref_name": "4-(4-METHOXYBENZYL)-5-{[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]METHYL}-4H-1,2,4-TRIAZOLE-3(2H)-THIONE", "inchikey": "SEMXOVJLUHVJSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N6OS2/c1-32-21-14-12-18(13-15-21)16-30-22(26-28-24(30)33)17-34-25-29-27-23(19-8-4-2-5-9-19)31(25)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3,(H,28,33)", "smiles": "COc1ccc(CN2C(=S)NN=C2CSc3nnc(c4ccccc4)n3c5ccccc5)cc1"}, {"compound_id": 3195585, "pref_name": "FORMIC ACID, 1-METHYLPROPYL ESTER", "inchikey": "OAEQYDZVVPONKW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2/c1-3-5(2)7-4-6/h4-5H,3H2,1-2H3", "smiles": "CCC(C)OC=O"}, {"compound_id": 3197077, "pref_name": "CLOETHOCARB", "inchikey": "PITWUHDDNUVBPT-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14)/t10-/m1/s1", "smiles": "CNC(=O)Oc1c(OC(CCl)OC)cccc1"}, {"compound_id": 3448798, "pref_name": "1-BENZYL-3-(HYDROXY(QUINOLIN-2-YL)METHYL)PIPERIDIN-2-ONE", "inchikey": "GKEQPPKDUAESCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O2/c25-21(20-13-12-17-9-4-5-11-19(17)23-20)18-10-6-14-24(22(18)26)15-16-7-2-1-3-8-16/h1-5,7-9,11-13,18,21,25H,6,10,14-15H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccc4ccccc4n3"}, {"compound_id": 3444499, "pref_name": "4-(3-OXO-3-(5-(N-O-TOLYLSULFAMOYL)NAPHTHALEN-1-YLAMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "ONWSJXPBAJTUKN-BMRADRMJSA-N", "inchi": "InChI=1S/C30H26N2O7S/c1-19-8-4-5-11-25(19)32-40(36,37)29-13-7-9-23-24(29)10-6-12-26(23)31-30(35)17-15-22-14-16-27(38-20(2)33)28(18-22)39-21(3)34/h4-18,32H,1-3H3,(H,31,35)/b17-15+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4ccccc4C)cc1OC(=O)C"}, {"compound_id": 3243474, "pref_name": "AS-INDACEN-3(2H)-ONE, 1,6,7,8-TETRAHYDRO-1,4,6,6,8,8-HEXAMETHYL-", "inchikey": "BISFKEVJRXXYRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O/c1-10-7-12-16(18(5,6)9-17(12,3)4)15-11(2)8-13(19)14(10)15/h7,11H,8-9H2,1-6H3", "smiles": "CC1CC(=O)c2c(C)cc3c(c12)C(C)(C)CC3(C)C"}, {"compound_id": 3228839, "pref_name": "2,8,10-TRIOXA-5-AZADODECANOIC ACID, 5-[3-(ACETYLAMINO)-4-[(5-NITRO-2-THIAZOLYL)AZO]PHENYL]-9-OXO-, ETHYL ESTER", "inchikey": "PXARMKRMYSIPIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N6O9S/c1-4-33-20(29)35-10-8-26(9-11-36-21(30)34-5-2)15-6-7-16(17(12-15)23-14(3)28)24-25-19-22-13-18(37-19)27(31)32/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,23,28)", "smiles": "CCOC(=O)OCCN(CCOC(=O)OCC)c1ccc(N=Nc2ncc(s2)[N+](=O)[O-])c(NC(=O)C)c1"}, {"compound_id": 3255670, "pref_name": "BENZONITRILE, 4-CHLORO-3-NITRO-", "inchikey": "XBLPHYSLHRGMNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H", "smiles": "[O-][N+](=O)c1c(Cl)ccc(c1)C#N"}, {"compound_id": 3243640, "pref_name": "IMIDAZOLE-2-CARBOXALDEHYDE, 1-METHYL-5-NITRO-", "inchikey": "JLQLFVSTEDRFAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2-3H,1H3", "smiles": "Cn1c(C=O)ncc1[N+](=O)[O-]"}, {"compound_id": 3203015, "pref_name": "BIS(TRIPROPYLTIN)OXIDE", "inchikey": "DZWGKMVDRPKMPD-UHFFFAOYSA-N", "inchi": "InChI=1S/6C3H7.O.2Sn/c6*1-3-2;;;/h6*1,3H2,2H3;;;", "smiles": "CCC[Sn](CCC)(CCC)O[Sn](CCC)(CCC)CCC"}, {"compound_id": 3449640, "pref_name": "LIMONIN-7-METHOXIME", "inchikey": "HPKARYHMGKJCAR-KLBYUEFVSA-N", "inchi": "InChI=1S/C27H33NO8/c1-23(2)16-10-17(28-31-5)25(4)15(26(16)13-33-19(29)11-18(26)35-23)6-8-24(3)20(14-7-9-32-12-14)34-22(30)21-27(24,25)36-21/h7,9,12,15-16,18,20-21H,6,8,10-11,13H2,1-5H3/b28-17+/t15-,16-,18-,20+,21+,24-,25-,26+,27+/m0/s1", "smiles": "CO\\N=C\\1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@@]23[C@H]4CC[C@@]5(C)[C@H](OC(=O)[C@H]6O[C@@]56[C@]14C)c7cocc7"}, {"compound_id": 3230058, "pref_name": "(Z)-N-(9-ETHYL-9H-CARBAZOL-3-YL)-9-OCTADECENAMIDE", "inchikey": "HJBKRORLQKPAFB-QXMHVHEDSA-N", "inchi": "InChI=1/C32H46N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32(35)33-27-24-25-31-29(26-27)28-21-19-20-22-30(28)34(31)4-2/h11-12,19-22,24-26H,3-10,13-18,23H2,1-2H3,(H,33,35)", "smiles": "O=C(NC1=CC=C2C(=C1)C=3C=CC=CC3N2CC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3450358, "pref_name": "27-BETAETHOXY MILBEMYCIN A4", "inchikey": "HSLSPKQELSCHRV-MWIBHINISA-N", "inchi": "InChI=1S/C34H50O8/c1-7-28-22(5)14-15-33(42-28)19-25-18-24(41-33)13-12-21(4)16-20(3)10-9-11-26-32(38-8-2)40-30-29(35)23(6)17-27(31(36)39-25)34(26,30)37/h9-12,17,20,22,24-25,27-30,32,35,37H,7-8,13-16,18-19H2,1-6H3/b10-9+,21-12+,26-11+/t20-,22-,24+,25-,27-,28+,29+,30+,32+,33+,34+/m0/s1", "smiles": "CCO[C@@H]1O[C@@H]2[C@H](O)C(=C[C@H]3C(=O)O[C@H]4C[C@@H](C\\C=C(/C)\\C[C@@H](C)\\C=C\\C=C/1\\[C@]23O)O[C@@]5(CC[C@H](C)[C@@H](CC)O5)C4)C"}, {"compound_id": 3205499, "pref_name": "SEC-BUTYLBENZENE", "inchikey": "ZJMWRROPUADPEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3", "smiles": "CCC(C)c1ccccc1"}, {"compound_id": 3441407, "pref_name": "3-PROPOXY-1-ISOPENTOXYBENZENE", "inchikey": "LWXHGVVNPPNXFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-4-9-15-13-6-5-7-14(11-13)16-10-8-12(2)3/h5-7,11-12H,4,8-10H2,1-3H3", "smiles": "CCCOc1cccc(OCCC(C)C)c1"}, {"compound_id": 3261706, "pref_name": "P-(2,2-DIMETHYLOXYETHYL)TOLUENE", "inchikey": "BQTOTVBOOGPLPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-9-4-6-10(7-5-9)8-11(12-2)13-3/h4-7,11H,8H2,1-3H3", "smiles": "COC(Cc1ccc(C)cc1)OC"}, {"compound_id": 3246849, "pref_name": "2,4,6-TRICHLOROBENZOYL CHLORIDE", "inchikey": "OZGSEIVTQLXWRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2Cl4O/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H", "smiles": "ClC(=O)c1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3192883, "pref_name": "ETHANONE, 1-[(1R,2S)-2,6,6-TRIMETHYL-3-CYCLOHEXEN-1-YL]-, REL-", "inchikey": "WLTIDHLMFJRJHE-WPRPVWTQSA-N", "inchi": "InChI=1S/C11H18O/c1-8-6-5-7-11(3,4)10(8)9(2)12/h5-6,8,10H,7H2,1-4H3/t8-,10-/m0/s1", "smiles": "C[C@H]1C=CCC(C)(C)[C@@H]1C(C)=O"}, {"compound_id": 3227483, "pref_name": "4-BENZYL HYDROGEN N-(TERT-BUTOXYCARBONYL)-L-ASPARTATE", "inchikey": "SOHLZANWVLCPHK-LBPRGKRZSA-N", "inchi": "InChI=1/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CC(=O)OCC=1C=CC=CC1"}, {"compound_id": 3459244, "pref_name": "4-(2-BENZYLIDENEHYDRAZINYL)-5,6-DIPHENYL-7-P-TOLYL-7,7A-DIHYDRO-4AH-PYRROLO[2,3-D]PYRIMIDINE", "inchikey": "WZNLOQNSCYKYIG-XICOUIIWSA-N", "inchi": "InChI=1S/C32H27N5/c1-23-17-19-27(20-18-23)37-30(26-15-9-4-10-16-26)28(25-13-7-3-8-14-25)29-31(33-22-34-32(29)37)36-35-21-24-11-5-2-6-12-24/h2-22,29,32H,1H3,(H,33,34,36)/b35-21+", "smiles": "Cc1ccc(cc1)N2C3N=CN=C(N\\N=C\\c4ccccc4)C3C(=C2c5ccccc5)c6ccccc6"}, {"compound_id": 3221626, "pref_name": "DICHLORO(3-CHLOROPROPYL)METHYLSILANE", "inchikey": "UCJHMXXKIKBHQP-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9Cl3Si/c1-8(6,7)4-2-3-5/h2-4H2,1H3", "smiles": "ClCCC[Si](Cl)(Cl)C"}, {"compound_id": 2324392, "pref_name": "ACT-462206", "inchikey": "NHPQGZOBHSVTAQ-IBGZPJMESA-N", "inchi": "InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1", "smiles": "COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1"}, {"compound_id": 3214323, "pref_name": "N-[2-[(2-AMINOETHYL)AMINO]ETHYL]OCTADECA-9,12-DIEN-1-AMIDE", "inchikey": "YEPGQAAGPHDRPO-UHFFFAOYSA-N", "inchi": "InChI=1/C22H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)25-21-20-24-19-18-23/h6-7,9-10,24H,2-5,8,11-21,23H2,1H3,(H,25,26)", "smiles": "O=C(NCCNCCN)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3242532, "pref_name": "N-(3,4-DICHLOROPHENYL)-1,2,3,4-TETRAHYDRO-6-HYDROXY-1,3-DIMETHYL-2,4-DIOXOPYRI- MIDINE-5-CARBOXAMIDE", "inchikey": "COHTVILOUURPNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2N3O4/c1-17-11(20)9(12(21)18(2)13(17)22)10(19)16-6-3-4-7(14)8(15)5-6/h3-5,20H,1-2H3,(H,16,19)", "smiles": "Cn1c(O)c(C(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O"}, {"compound_id": 3200422, "pref_name": "2-[3-(TRIETHOXYSILYL)PROPYL]ISOTHIOURONIUM CHLORIDE", "inchikey": "VPHRVBKKRRDYTC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H24N2O3SSi.ClH/c1-4-13-17(14-5-2,15-6-3)9-7-8-16-10(11)12;/h4-9H2,1-3H3,(H3,11,12);1H", "smiles": "[Cl-].O(CC)[Si](OCC)(OCC)CCCSC(N)=[NH2+]"}, {"compound_id": 2321290, "pref_name": "DANICAMTIV", "inchikey": "NREKKBAMVWQRES-MRXNPFEDSA-N", "inchi": "InChI=1S/C16H20F3N5O4S/c1-16(19,29(26,27)11-9-23(2)21-13(11)14(17)18)10-3-6-24(7-4-10)15(25)20-12-5-8-28-22-12/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,20,22,25)/t16-/m1/s1", "smiles": "Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3ccon3)CC2)c(C(F)F)n1"}, {"compound_id": 3229750, "pref_name": "BENZENE, (1-METHYLENEPROPYL)-", "inchikey": "SQHOHKQMTHROSF-UHFFFAOYSA-N", "smiles": "CCC(C1=CC=CC=C1)=C"}, {"compound_id": 3258491, "pref_name": "2-[(ACETYL)[2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLAMINO]ETHYL]AMINO]ETHYL ACETATE", "inchikey": "KXHHGVXKLUUNOS-MURFETPASA-N", "inchi": "InChI=1/C26H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(31)27-20-21-28(24(2)29)22-23-32-25(3)30/h8-9,11-12H,4-7,10,13-23H2,1-3H3,(H,27,31)", "smiles": "O=C(OCCN(C(=O)C)CCNC(=O)CCCCCCCC=CCC=CCCCCC)C"}, {"compound_id": 3233657, "pref_name": "5-(4,5-DIHYDRO-5-OXO-3-((1-OXOOCTADECYL)AMINO)-1H-PYRAZOL-1-YL)-2-PHENOXYBENZENESULPHONIC ACID", "inchikey": "UYEZDWWGFYJUOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H47N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32(37)34-31-26-33(38)36(35-31)27-23-24-29(30(25-27)43(39,40)41)42-28-20-17-16-18-21-28/h16-18,20-21,23-25H,2-15,19,22,26H2,1H3,(H,34,35,37)(H,39,40,41)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)c1cc(c(Oc2ccccc2)cc1)S(=O)(=O)O"}, {"compound_id": 2323856, "pref_name": "N-DESETHYLOXYBUTYNIN", "inchikey": "SNIBJKHIKIIGPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3", "smiles": "CCNCC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1"}, {"compound_id": 3219836, "pref_name": "2,3,4,4',5-PENTABROMOBIPHENYL", "inchikey": "BUBFPVURMRYUJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H", "smiles": "BrC1=CC=C(C=C1)C1=CC(Br)=C(Br)C(Br)=C1Br;Brc1ccc(cc1)c2cc(Br)c(Br)c(Br)c2Br"}, {"compound_id": 3250155, "pref_name": "THIOUREA, BUTYL-", "inchikey": "GMEGXJPUFRVCPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2S/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)", "smiles": "CCCCNC(=S)N"}, {"compound_id": 3439042, "pref_name": "1-{[4-(GUANIDO-SULFONYL)-PHENYLCARBAMOYL]-METHYL}-PYRIDINIUM CHLORIDE", "inchikey": "ZCQLONWSEABPEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5O3S.ClH/c15-14(16)18-23(21,22)12-6-4-11(5-7-12)17-13(20)10-19-8-2-1-3-9-19;/h1-9H,10H2,(H4-,15,16,17,18,20);1H", "smiles": "[Cl-].NC(=N)NS(=O)(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1"}, {"compound_id": 3436554, "pref_name": "4,5-DIHYDRO-4-(2-CHLOROPHENYL)-3-METHYL-1-(10HPHENOTHIAZIN-8-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-6-THIOL", "inchikey": "WLTVPTQTBKUQGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20ClN5S2/c1-13-21-22(15-6-2-3-7-16(15)25)27-24(31)28-23(21)30(29-13)14-10-11-20-18(12-14)26-17-8-4-5-9-19(17)32-20/h2-12,21-23,26H,1H3,(H2,27,28,31)", "smiles": "CC1=NN(C2N=C(S)NC(C12)c3ccccc3Cl)c4ccc5Sc6ccccc6Nc5c4"}, {"compound_id": 3433883, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(2-METHYL-BENZYLIDENE)-HYDRAZIDE", "inchikey": "MCVJKOLGKMRENA-SRZZPIQSSA-N", "inchi": "InChI=1S/C20H20N4O2/c1-4-24-12-17(18(25)16-10-9-14(3)22-19(16)24)20(26)23-21-11-15-8-6-5-7-13(15)2/h5-12H,4H2,1-3H3,(H,23,26)/b21-11+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccccc2C)C(=O)c3ccc(C)nc13"}, {"compound_id": 3458283, "pref_name": "6,7,8,9-TETRAHYDRO-2,5-BIS(3,4-DIMETHOXYPHENYL)PYRIMIDO[4,5-B]QUINOLIN-4(3H,5H,10H)-ONE", "inchikey": "DDGNDYLLUOSQSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N3O5/c1-32-19-11-9-15(13-21(19)34-3)23-17-7-5-6-8-18(17)28-26-24(23)27(31)30-25(29-26)16-10-12-20(33-2)22(14-16)35-4/h9-14,23H,5-8H2,1-4H3,(H2,28,29,30,31)", "smiles": "COc1ccc(cc1OC)C2C3=C(CCCC3)NC4=C2C(=O)NC(=N4)c5ccc(OC)c(OC)c5"}, {"compound_id": 3451604, "pref_name": "N-(4-(2-6-DICHLOROQUINOLIN-3-YL)-6-(3-FLUOROPHENYL)PYRIMIDIN-2-YL)-2-MORPHOLINOACETAMIDE", "inchikey": "VWTIXBOCUKNNHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl2FN5O2/c26-17-4-5-20-16(10-17)12-19(24(27)29-20)22-13-21(15-2-1-3-18(28)11-15)30-25(31-22)32-23(34)14-33-6-8-35-9-7-33/h1-5,10-13H,6-9,14H2,(H,30,31,32,34)", "smiles": "Fc1cccc(c1)c2cc(nc(NC(=O)CN3CCOCC3)n2)c4cc5cc(Cl)ccc5nc4Cl"}, {"compound_id": 3430267, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-PROPYLUREA", "inchikey": "DQNSPVYKRDEWMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N6O/c1-2-8-19-16(23)20-11-5-3-10(4-6-11)12-7-9-18-15-13(12)14(17)21-22-15/h3-7,9H,2,8H2,1H3,(H2,19,20,23)(H3,17,18,21,22)", "smiles": "CCCNC(=O)Nc1ccc(cc1)c2ccnc3[nH]nc(N)c23"}, {"compound_id": 3234163, "pref_name": "1-(HYDROXYMETHYL)-5-OXO-DL-PROLINE", "inchikey": "ADXZNWSXVJABKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO4/c8-3-7-4(6(10)11)1-2-5(7)9/h4,8H,1-3H2,(H,10,11)", "smiles": "OCN1C(CCC1=O)C(O)=O"}, {"compound_id": 3428608, "pref_name": "6-METHOXYFLAVONE", "inchikey": "XZQLSABETMKIGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-18-12-7-8-15-13(9-12)14(17)10-16(19-15)11-5-3-2-4-6-11/h2-10H,1H3", "smiles": "COc1ccc2OC(=CC(=O)c2c1)c3ccccc3"}, {"compound_id": 3249623, "pref_name": "1-(TRICHLOROMETHYL)-2-(TRIFLUOROMETHYL)BENZENE", "inchikey": "VDEUYVGUNSJXAE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4Cl3F3/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14/h1-4H", "smiles": "FC(F)(F)C=1C=CC=CC1C(Cl)(Cl)Cl"}, {"compound_id": 3196105, "pref_name": "6-[N-ACETYL-4-[(1-ETHYLPYRROLIDIN-2-YL)METHYLCARBAMOYL]-2-ETHYLSULFONYL-5-METHOXYANILINO]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID  (AMISULPRIDE-MET 36 -587)", "inchikey": "XSKXGSNNFSHVIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37N3O11S/c1-5-27-9-7-8-14(27)12-26-23(33)15-10-18(40(36,37)6-2)16(11-17(15)38-4)28(13(3)29)24-21(32)19(30)20(31)22(39-24)25(34)35/h10-11,14,19-22,24,30-32H,5-9,12H2,1-4H3,(H,26,33)(H,34,35)", "smiles": "S(=O)(c1c(N(C(C)=O)C3OC(C(O)=O)C(O)C(C3O)O)cc(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3237974, "pref_name": "INDOLIDAN", "inchikey": "PHNKMFWKWBFCNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O2/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10/h3-4,7,10H,5-6H2,1-2H3,(H,15,19)", "smiles": "CC1(C)C(=O)Nc2ccc(cc12)C3=NNC(=O)CC3"}, {"compound_id": 3450318, "pref_name": "1-METHYL-3-(TRIFLUOROMETHYL)-N-(1,1,3-TRIMETHYL-2,3-DIHYDRO-1H-INDEN-4-YL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "LRCCWFKSGWHDQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20F3N3O/c1-10-8-17(2,3)12-6-5-7-13(14(10)12)22-16(25)11-9-24(4)23-15(11)18(19,20)21/h5-7,9-10H,8H2,1-4H3,(H,22,25)", "smiles": "CC1CC(C)(C)c2cccc(NC(=O)c3cn(C)nc3C(F)(F)F)c12"}, {"compound_id": 3234591, "pref_name": "2,4-DICHLOROPHENYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "UFWLHIBOVCUXFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl2N2O4S/c17-9-4-7-14(12(18)8-9)24-25(22,23)15-3-1-2-11-10(15)5-6-13(20-19)16(11)21/h1-8H", "smiles": "Clc1cc(Cl)c(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)cc1"}, {"compound_id": 3242273, "pref_name": "FLUROXENE", "inchikey": "DLEGDLSLRSOURQ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2", "smiles": "FC(F)(F)COC=C"}, {"compound_id": 3435853, "pref_name": "3-(FURAN-2-YL)-1-(2-METHOXYPHENYL)-3-(PHENYLTHIO)PROPAN-1-ONE", "inchikey": "UDIWPNPMNJYGDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O3S/c1-22-18-11-6-5-10-16(18)17(21)14-20(19-12-7-13-23-19)24-15-8-3-2-4-9-15/h2-13,20H,14H2,1H3", "smiles": "COc1ccccc1C(=O)CC(Sc2ccccc2)c3occc3"}, {"compound_id": 2128036, "pref_name": "RETOSIBAN", "inchikey": "PLVGDGRBPMVYPB-FDUHJNRSSA-N", "inchi": "InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1", "smiles": "CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1"}, {"compound_id": 3248144, "pref_name": "METHYL 4-OXOPIPERIDINE-1-CARBOXYLATE", "inchikey": "HOEOMWYFJBSYSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-11-7(10)8-4-2-6(9)3-5-8/h2-5H2,1H3", "smiles": "COC(=O)N1CCC(=O)CC1"}, {"compound_id": 3219060, "pref_name": "6-TERT-BUTYL-2-(MORPHOLINOMETHYL)-3,4-XYLENOL", "inchikey": "BETTYWBXTMYLPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO2/c1-12-10-15(17(3,4)5)16(19)14(13(12)2)11-18-6-8-20-9-7-18/h10,19H,6-9,11H2,1-5H3", "smiles": "Cc1c(C)c(CN2CCOCC2)c(O)c(c1)C(C)(C)C"}, {"compound_id": 3457505, "pref_name": "4-ACETYL-3,6-DIOXO-5-UNDECYLCYCLOHEXA-1,4-DIENYL ACETATE", "inchikey": "IEUIGGZRQQCXTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30O5/c1-4-5-6-7-8-9-10-11-12-13-17-20(15(2)22)18(24)14-19(21(17)25)26-16(3)23/h14H,4-13H2,1-3H3", "smiles": "CCCCCCCCCCCC1=C(C(=O)C)C(=O)C=C(OC(=O)C)C1=O"}, {"compound_id": 3253961, "pref_name": "SODIUM HYDROXYTOLUENESULPHONATE", "inchikey": "JDWSGQKRRPFRBU-UHFFFAOYSA-M", "inchi": "InChI=1/C7H8O4S.Na/c1-5-3-2-4-6(8)7(5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1", "smiles": "[Na+].Cc1cccc(O)c1S(=O)(=O)[O-]"}, {"compound_id": 3447511, "pref_name": "1-(2-(2,4-DICHLOROPHENYL)ALLYL)-1H-1,2,4-TRIAZOLE", "inchikey": "LIGQIKWAURBLAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Cl2N3/c1-8(5-16-7-14-6-15-16)10-3-2-9(12)4-11(10)13/h2-4,6-7H,1,5H2", "smiles": "Clc1ccc(C(=C)Cn2cncn2)c(Cl)c1"}, {"compound_id": 3235621, "pref_name": "6-(3-ETHOXYBUTEN-1-YL)-1,5,5-TRIMETHYLCYCLOHEXENE", "inchikey": "OBPLZLQGJGRDSL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O/c1-6-16-13(3)9-10-14-12(2)8-7-11-15(14,4)5/h8-10,13-14H,6-7,11H2,1-5H3", "smiles": "O(CC)C(C=CC1C(=CCCC1(C)C)C)C"}, {"compound_id": 3228590, "pref_name": "PROPYL ISOBUTYRATE", "inchikey": "AZFUASHXSOTBNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3", "smiles": "CCCOC(=O)C(C)C"}, {"compound_id": 3193098, "pref_name": "BIS(1-METHYLTRIDECYL)HYDROQUINONE", "inchikey": "DYMGYNNPBKCPPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C34H62O2/c1-5-7-9-11-13-15-17-19-21-23-25-29(3)33-31(35)27-28-32(36)34(33)30(4)26-24-22-20-18-16-14-12-10-8-6-2/h27-30,35-36H,5-26H2,1-4H3", "smiles": "OC1=CC=C(O)C(=C1C(C)CCCCCCCCCCCC)C(C)CCCCCCCCCCCC"}, {"compound_id": 3193100, "pref_name": "4 , 4'-DIHYDROXY-ALPHA-METHYLSTILBENE", "inchikey": "PMNXCGMIMVLCRP-ZHACJKMWSA-N", "inchi": "InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+", "smiles": "CC(=C/c1ccc(O)cc1)c2ccc(O)cc2"}, {"compound_id": 3240360, "pref_name": "DL-O-PHOSPHOSERINE", "inchikey": "BZQFBWGGLXLEPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)", "smiles": "N[C@@H](CO[P](O)(O)=O)C(O)=O"}, {"compound_id": 3440775, "pref_name": "PHTHALIC ACID 1-METHYL ESTER 2-[(5S,5AR,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]ESTER", "inchikey": "VMZURKNEXMPLSQ-ULBKPHCJSA-N", "inchi": "InChI=1S/C31H28O11/c1-35-23-9-15(10-24(36-2)28(23)37-3)25-18-11-21-22(41-14-40-21)12-19(18)27(20-13-39-31(34)26(20)25)42-30(33)17-8-6-5-7-16(17)29(32)38-4/h5-12,20,25-27H,13-14H2,1-4H3/t20-,25+,26-,27+/m0/s1", "smiles": "COC(=O)c1ccccc1C(=O)O[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25"}, {"compound_id": 3213113, "pref_name": "NSC22494", "inchikey": "GUHSDYKJSKLWJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N5/c13-7-6-11-10(8-14)12(15)17(16-11)9-4-2-1-3-5-9/h1-5H,6,15H2", "smiles": "Nc1c(C#N)c(CC#N)nn1c1ccccc1"}, {"compound_id": 3207272, "pref_name": "NSC659753", "inchikey": "JGHCFRSOVBJGGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3S/c11-10(14)13-12-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2,(H3,11,13,14)", "smiles": "C1C(=NNC(=S)N)CC2=CC=CC=C21"}, {"compound_id": 3446940, "pref_name": "N-ETHYL-3-METHOXY-1-METHYL-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "VGRUIIKCBCNYBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N3O2/c1-5-7-14(6-2)11(15)9-8-13(3)12-10(9)16-4/h8H,5-7H2,1-4H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OC"}, {"compound_id": 3253027, "pref_name": "SODIUM ANTHRANILATE", "inchikey": "HCKKSLZDSNNSTL-UHFFFAOYSA-M", "smiles": "[Na+].Nc1ccccc1C([O-])=O"}, {"compound_id": 3232344, "pref_name": "N-[1-(HYDROXYMETHYL)PROPYL]UNDECANAMIDE", "inchikey": "DNBCFRWYLAIQOV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H31NO2/c1-3-5-6-7-8-9-10-11-12-15(18)16-14(4-2)13-17/h14,17H,3-13H2,1-2H3,(H,16,18)", "smiles": "O=C(NC(CO)CC)CCCCCCCCCC"}, {"compound_id": 3225926, "pref_name": "METHYL [4-[(4-AMINO-2-METHYLPHENYL)AZO]PHENYL]CARBAMATE", "inchikey": "QMMLWXUTSYZDSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N4O2/c1-10-9-11(16)3-8-14(10)19-18-13-6-4-12(5-7-13)17-15(20)21-2/h3-9H,16H2,1-2H3,(H,17,20)/b19-18+", "smiles": "COC(=O)Nc1ccc(cc1)N=Nc1ccc(N)cc1C"}, {"compound_id": 3214598, "pref_name": "BUTANEDIOIC ACID--2,3-DIHYDROXYHENICOSAN-4-ONE (1/1)", "inchikey": "SECPBURWFOCMIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O3.C4H6O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22;5-3(6)1-2-4(7)8/h19,21-22,24H,3-18H2,1-2H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "OC(=O)CCC(O)=O.CCCCCCCCCCCCCCCCCC(=O)C(O)C(C)O"}, {"compound_id": 3214220, "pref_name": "CARBAMAZEPINGLUKURONID", "inchikey": "VKZWFMGCAPKSML-BMMZCLLGSA-N", "inchi": "InChI=1S/C21H20N2O7/c24-15-16(25)18(20(27)28)30-19(17(15)26)22-21(29)23-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)23/h1-10,15-19,24-26H,(H,22,29)(H,27,28)/t15-,16-,17+,18-,19?/m0/s1", "smiles": "O[C@H]1C(NC(=O)N2c3ccccc3C=Cc3ccccc23)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O"}, {"compound_id": 3203539, "pref_name": "LEWISITE 3: TRIS(2-CHLOROVINYL)ARSINE", "inchikey": "AOAVIJUEFJPSAI-GZDDRBCLSA-N", "inchi": "InChI=1S/C6H6AsCl3/c8-4-1-7(2-5-9)3-6-10/h1-6H/b4-1+,5-2+,6-3+", "smiles": "Cl/C=C/[As](/C=C/Cl)/C=C/Cl"}, {"compound_id": 3430528, "pref_name": "APIGETRIN", "inchikey": "KMOUJOKENFFTPU-QNDFHXLGSA-N", "inchi": "InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3228789, "pref_name": "SODIUM 1-(2-BUTOXYETHYL) (SULPHONATOOXY)OCTADEC-9-ENOATE", "inchikey": "FNXYEWQMNFKHCS-UHFFFAOYSA-M", "inchi": "InChI=1/C24H46O7S.Na/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31-32(26,27)28)24(25)30-22-21-29-20-6-4-2;/h12-13,23H,3-11,14-22H2,1-2H3,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=C(OCCOCCCC)C(OS(=O)(=O)[O-])CCCCCCC=CCCCCCCCC"}, {"compound_id": 2319463, "pref_name": "SR-13668", "inchikey": "BMTPVPNVQOYGAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N2O5/c1-4-31-24(28)13-6-8-19-15(10-13)17-12-18-16-11-14(25(29)32-5-2)7-9-20(16)27-22(18)23(30-3)21(17)26-19/h6-12,26-27H,4-5H2,1-3H3", "smiles": "CCOC(=O)c1ccc2[nH]c3c(OC)c4[nH]c5ccc(C(=O)OCC)cc5c4cc3c2c1"}, {"compound_id": 3196578, "pref_name": "1-ETHYLVINYL ACETATE", "inchikey": "BVCLXNHIJBDDTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-4-5(2)8-6(3)7/h2,4H2,1,3H3", "smiles": "CCC(=C)OC(=O)C"}, {"compound_id": 3251888, "pref_name": "1,3,3-TRICHLORO-1,1,2,2-TETRAFLUOROPROPANE", "inchikey": "WWNLOOSSVHRIFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C3HCl3F4/c4-1(5)2(7,8)3(6,9)10/h1H", "smiles": "FC(F)(Cl)C(F)(F)C(Cl)Cl"}, {"compound_id": 3196042, "pref_name": "BENALAXYL", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3", "smiles": "O=C(N(c1c(cccc1C)C)C(C(=O)OC)C)Cc2ccccc2"}, {"compound_id": 3217748, "pref_name": "SODIUM 4-[[DIAMINO(NAPHTHYLAZO)PHENYL]AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "KCGDILWATZSVOQ-UHFFFAOYSA-M", "inchi": "InChI=1/C26H20N6O3S.Na/c27-25-22(31-29-20-11-5-7-16-6-1-2-8-17(16)20)12-13-23(26(25)28)32-30-21-14-15-24(36(33,34)35)19-10-4-3-9-18(19)21;/h1-15H,27-28H2,(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=CC=CC=4C=CC=CC34)C(N)=C2N)C=5C=CC=CC51"}, {"compound_id": 3214957, "pref_name": "4H-PYRAN-4-ONE, 2-METHYL-3-(1-OXOPROPOXY)-", "inchikey": "NBKYPRRBTKRGLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-3-8(11)13-9-6(2)12-5-4-7(9)10/h4-5H,3H2,1-2H3", "smiles": "CCC(=O)OC1=C(C)OC=CC1=O"}, {"compound_id": 3261701, "pref_name": "METHYL HENICOSANEATE", "inchikey": "AJRICDSAJQHDSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3-21H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3249400, "pref_name": "6-AMINO-2,2-DIMETHYL-1,3-DIOXEPAN-5-OL--HYDROGEN CHLORIDE (1/1)", "inchikey": "BXRMFUZPBYHYSM-PHDIDXHHSA-N", "inchi": "InChI=1S/C7H15NO3.ClH/c1-7(2)10-3-5(8)6(9)4-11-7;/h5-6,9H,3-4,8H2,1-2H3;1H/t5-,6-;/m0./s1", "smiles": "N[C@H]1[C@@H](COC(OC1)(C)C)O"}, {"compound_id": 2123839, "pref_name": "EPINEPHRINE BITARTRATE", "inchikey": "YLXIPWWIOISBDD-FVGYRXGTSA-N", "inchi": "InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m0./s1", "smiles": "CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3257821, "pref_name": "5,5-BIS(BROMOACETOXYMETHYL)-M-DIOXANE", "inchikey": "JFSBYZYBHKVSIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14Br2O6/c11-1-8(13)17-5-10(3-15-7-16-4-10)6-18-9(14)2-12/h1-7H2", "smiles": "C1C(COCO1)(COC(=O)CBr)COC(=O)CBr"}, {"compound_id": 3229327, "pref_name": "1-(FURAN-2-YL)PROPAN-1-OL", "inchikey": "MWXWHUXLVXOXBZ-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H10O2/c1-2-6(8)7-4-3-5-9-7/h3-6,8H,2H2,1H3/t6-/m0/s1", "smiles": "CCC(O)c1ccco1"}, {"compound_id": 3442273, "pref_name": "7-FLUORO-6-(4-OXO-6-PROPYL-4,6-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-4-(PROP-2-YNYL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "MTWDPFUYJZHRIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN6O3/c1-3-5-23-9-11-17(21-23)20-22-25(18(11)27)13-8-14-15(7-12(13)19)28-10-16(26)24(14)6-4-2/h2,7-9H,3,5-6,10H2,1H3", "smiles": "CCCn1cc2C(=O)N(N=Nc2n1)c3cc4N(CC#C)C(=O)COc4cc3F"}, {"compound_id": 2130333, "pref_name": "FLORBETABEN", "inchikey": "NCWZOASIUQVOFA-NSCUHMNNSA-N", "inchi": "InChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+", "smiles": "CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)cc2)cc1"}, {"compound_id": 3444805, "pref_name": "5-(((2-(1H-INDOL-3-YL)ETHYL)(4-BROMOBENZYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "WTLIWCXKGKDZHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25BrN2O2/c1-30-25-11-8-19(14-24(25)29)17-28(16-18-6-9-21(26)10-7-18)13-12-20-15-27-23-5-3-2-4-22(20)23/h2-11,14-15,27,29H,12-13,16-17H2,1H3", "smiles": "COc1ccc(CN(CCc2c[nH]c3ccccc23)Cc4ccc(Br)cc4)cc1O"}, {"compound_id": 3215573, "pref_name": "1H-INDOLE-6-CARBONITRILE", "inchikey": "SZSZDBFJCQKTRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H", "smiles": "N#Cc1cc2c(cc[nH]2)cc1"}, {"compound_id": 3453049, "pref_name": "2-(1-(4-(2-METHYL-4-(2-NITROBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "DBHKALRVGYHMNZ-ZSZRBZNDSA-N", "inchi": "InChI=1S/C20H18N6O3S/c1-12(23-24-20(21)30)14-7-9-16(10-8-14)25-13(2)22-17(19(25)27)11-15-5-3-4-6-18(15)26(28)29/h3-11H,1-2H3,(H3,21,24,30)/b17-11+,23-12+", "smiles": "C\\C(=N/NC(=S)N)\\c1ccc(cc1)N2C(=N\\C(=C\\c3ccccc3[N+](=O)[O-])\\C2=O)C"}, {"compound_id": 2127442, "pref_name": "MOTESANIB DIPHOSPHATE", "inchikey": "ONDPWWDPQDCQNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O.2H3O4P/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15;2*1-5(2,3)4/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28);2*(H3,1,2,3,4)", "smiles": "CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21.O=P(O)(O)O.O=P(O)(O)O"}, {"compound_id": 3445786, "pref_name": "(3-(3-METHOXYPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(M-TOLYL)METHANONE", "inchikey": "ZGKKAVINAUJSEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2S/c1-13-6-4-7-15(10-13)18(22)20-12-14(2)21(19(20)24)16-8-5-9-17(11-16)23-3/h4-12H,1-3H3", "smiles": "COc1cccc(c1)N2C(=CN(C(=O)c3cccc(C)c3)C2=S)C"}, {"compound_id": 3223267, "pref_name": "METHYL 2-HYDROXY-3-METHYL-4-OXOCYCLOHEX-2-ENE-1-CARBOXYLATE", "inchikey": "RPPMIZUMAXAWTB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O4/c1-5-7(10)4-3-6(8(5)11)9(12)13-2/h6,11H,3-4H2,1-2H3", "smiles": "O=C(OC)C1C(O)=C(C(=O)CC1)C"}, {"compound_id": 3431446, "pref_name": "METHYL 2-(6-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-7-FLUORO-2-METHYL-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)ACETATE", "inchikey": "UAXBLDOAGNSCAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN2O6/c1-10-18(25)22(9-17(24)28-2)15-8-14(13(21)7-16(15)29-10)23-19(26)11-5-3-4-6-12(11)20(23)27/h7-8,10H,3-6,9H2,1-2H3", "smiles": "COC(=O)CN1C(=O)C(C)Oc2cc(F)c(cc12)N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3206199, "pref_name": "4-(6-TERT-BUTYL-5H-PYRAZOLO[1,5-B][1,2,4]TRIAZOL-2-YL)ANILINE", "inchikey": "GWWKREFFAKXRQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N5/c1-14(2,3)11-8-12-16-13(18-19(12)17-11)9-4-6-10(15)7-5-9/h4-8H,15H2,1-3H3,(H,16,18)", "smiles": "CC(C)(C)c1cc2[nH]c(nn2n1)-c1ccc(N)cc1"}, {"compound_id": 3202251, "pref_name": "ETHYL 3-(N-BUTYLACETAMIDO)PROPIONATE", "inchikey": "VZRKEAFHFMSHCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3", "smiles": "CCCCN(CCC(=O)OCC)C(C)=O"}, {"compound_id": 3199627, "pref_name": "ISOPROPENYLPHOSPHONIC ACID", "inchikey": "YOKDQEBPBYOXHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7O3P/c1-3(2)7(4,5)6/h1H2,2H3,(H2,4,5,6)", "smiles": "CC(=C)P(O)(O)=O"}, {"compound_id": 3236953, "pref_name": "2-PYRROLIDINECARBOXAMIDE, N-(2-BENZOYLPHENYL)-1-(PHENYLMETHYL)-", "inchikey": "IPSABLMEYFYEHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N2O2/c28-24(20-12-5-2-6-13-20)21-14-7-8-15-22(21)26-25(29)23-16-9-17-27(23)18-19-10-3-1-4-11-19/h1-8,10-15,23H,9,16-18H2,(H,26,29)", "smiles": "C1CC(N(C1)CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)C4=CC=CC=C4"}, {"compound_id": 3252082, "pref_name": "1-AMINO-4-(ETHYLAMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2,3-DICARBONITRILE", "inchikey": "SHLWDQRKKVHJIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4O2/c1-2-22-16-12(8-20)11(7-19)15(21)13-14(16)18(24)10-6-4-3-5-9(10)17(13)23/h3-6,22H,2,21H2,1H3", "smiles": "CCNc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(C#N)c1C#N"}, {"compound_id": 3224666, "pref_name": "METHYL 2,3-O-(1-METHYLETHYLIDENE)-5-O-[(4-METHYLPHENYL)SULFONYL]PENTOFURANOSIDE", "inchikey": "IAPMZKRZMYQZSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O7S/c1-10-5-7-11(8-6-10)24(17,18)20-9-12-13-14(15(19-4)21-12)23-16(2,3)22-13/h5-8,12-15H,9H2,1-4H3", "smiles": "COC1OC(COS(=O)(=O)c2ccc(C)cc2)C2OC(C)(C)OC12"}, {"compound_id": 3253237, "pref_name": "3-ETHYLPENTANE-3-THIOL", "inchikey": "RZMDDQFQBIBLDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16S/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3", "smiles": "CCC(S)(CC)CC"}, {"compound_id": 3204606, "pref_name": "2-PHENYLETHYL CYANOACETATE", "inchikey": "NZMIRLKHMFERSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c12-8-6-11(13)14-9-7-10-4-2-1-3-5-10/h1-5H,6-7,9H2", "smiles": "O=C(CC#N)OCCc1ccccc1"}, {"compound_id": 3435560, "pref_name": "N-(4-CHLORO-2-(2-(2-CHLOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)PIVALAMIDE", "inchikey": "JXGQIRQHOMOHNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23Cl2N3O2/c1-12-9-14(21)10-15(17(12)24-19(27)20(2,3)4)18(26)25-23-11-13-7-5-6-8-16(13)22/h5-10,23H,11H2,1-4H3,(H,24,27)(H,25,26)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccccc2Cl)c1NC(=O)C(C)(C)C"}, {"compound_id": 3222296, "pref_name": "1,4-DIOXANE-2,3-DIOL", "inchikey": "YLVACWCCJCZITJ-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H8O4/c5-3-4(6)8-2-1-7-3/h3-6H,1-2H2/t3-,4+", "smiles": "OC1OCCOC1O"}, {"compound_id": 3428953, "pref_name": "2-BROMO-1,4-NAPHTHOQUINONE", "inchikey": "KJOHPBJYGGFYBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5BrO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H", "smiles": "BrC1=CC(=O)c2ccccc2C1=O"}, {"compound_id": 3199658, "pref_name": "PHOSPHOROUS ACID", "inchikey": "OJMIONKXNSYLSR-UHFFFAOYSA-N", "inchi": "InChI=1/H3O3P/c1-4(2)3/h1-3H", "smiles": "OP(O)O"}, {"compound_id": 3443717, "pref_name": "5-CHLORO-N'-(4-METHOXYPHENYL)BENZO[D]OXAZOLE-2-CARBOHYDRAZONOYL CYANIDE", "inchikey": "XMAJHEQHVGIRAP-KGENOOAVSA-N", "inchi": "InChI=1S/C16H11ClN4O2/c1-22-12-5-3-11(4-6-12)20-21-14(9-18)16-19-13-8-10(17)2-7-15(13)23-16/h2-8,20H,1H3/b21-14+", "smiles": "COc1ccc(N\\N=C(/C#N)\\c2oc3ccc(Cl)cc3n2)cc1"}, {"compound_id": 3192954, "pref_name": "3-(2-METHYLPROPOXY)PROPIONONITRILE", "inchikey": "PHLODXGIZNXWBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c1-7(2)6-9-5-3-4-8/h7H,3,5-6H2,1-2H3", "smiles": "CC(C)COCCC#N"}, {"compound_id": 3200184, "pref_name": "DEZOCINE GLUCURONIDE", "inchikey": "OGFASZKCOLUFAW-LCZVVBTCSA-N", "inchi": "InChI=1S/C22H31NO7/c1-22-8-4-2-3-5-12(19(22)23)9-11-6-7-13(10-14(11)22)29-21-17(26)15(24)16(25)18(30-21)20(27)28/h6-7,10,12,15-19,21,24-26H,2-5,8-9,23H2,1H3,(H,27,28)/t12-,15+,16+,17-,18-,19+,21-,22?/m1/s1", "smiles": "CC12CCCCC[C@H](Cc3ccc(cc13)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O1)O)O)O)[C@@H]2N"}, {"compound_id": 3259674, "pref_name": "2,4,5-T-METHYL [ISO]", "inchikey": "JUCNGUOYQGHBJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Cl3O3/c1-14-9(13)4-15-8-3-6(11)5(10)2-7(8)12/h2-3H,4H2,1H3", "smiles": "COC(=O)COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 2318956, "pref_name": "NOMIFENSINE MALEATE", "inchikey": "GEOCVSMCLVIOEV-BTJKTKAUSA-N", "inchi": "InChI=1S/C16H18N2.C4H4O4/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18;5-3(6)1-2-4(7)8/h2-9,14H,10-11,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3209595, "pref_name": "BENZOIC ACID, 5-[(4-AMINOPHENYL)AZO]-2-HYDROXY-", "inchikey": "DQMAUXIQILXETR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11N3O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,14H2,(H,18,19)", "smiles": "O=C(O)C1=CC(N=NC2=CC=C(N)C=C2)=CC=C1O"}, {"compound_id": 3452690, "pref_name": "4-(4-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBONYL)BENZOYLOXY)BUTYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE", "inchikey": "SLMCGCRDBWISSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H57NO6/c1-31-28-39-41(49(8,9)25-24-47(39,4)5)30-37(31)42(51)32-12-16-34(17-13-32)44(53)55-26-10-11-27-56-45(54)35-18-14-33(15-19-35)43(52)50-36-20-21-38-40(29-36)48(6,7)23-22-46(38,2)3/h12-21,28-30H,10-11,22-27H2,1-9H3,(H,50,52)", "smiles": "Cc1cc2c(cc1C(=O)c3ccc(cc3)C(=O)OCCCCOC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C"}, {"compound_id": 3196337, "pref_name": "TRISODIUM 2-[[6-[[4-FLUORO-6-(METHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "OZSZYYIHCQORMO-UHFFFAOYSA-K", "inchi": "InChI=1/C30H22FN7O10S3.3Na/c1-38(18-6-3-2-4-7-18)30-34-28(31)33-29(35-30)32-17-10-11-19-16(14-17)15-24(50(43,44)45)25(26(19)39)37-36-22-13-12-20-21(27(22)51(46,47)48)8-5-9-23(20)49(40,41)42;;;/h2-15,39H,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,32,33,34,35);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)[O-])NC5=NC(F)=NC(=N5)N(C=6C=CC=CC6)C)C2S(=O)(=O)[O-]"}, {"compound_id": 3432510, "pref_name": "N-(3-CHLOROPHENYL)CINNAMAMIDE", "inchikey": "ZUKRPXSFAZWKHZ-MDZDMXLPSA-N", "inchi": "InChI=1S/C15H12ClNO/c16-13-7-4-8-14(11-13)17-15(18)10-9-12-5-2-1-3-6-12/h1-11H,(H,17,18)/b10-9+", "smiles": "Clc1cccc(NC(=O)\\C=C\\c2ccccc2)c1"}, {"compound_id": 3444514, "pref_name": "4-(3-(5-(N-(2-ISOPROPYLPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "FTMKSUZSXNEFTG-FBMGVBCBSA-N", "inchi": "InChI=1S/C32H30N2O7S/c1-20(2)24-9-5-6-12-28(24)34-42(38,39)31-14-8-10-25-26(31)11-7-13-27(25)33-32(37)18-16-23-15-17-29(40-21(3)35)30(19-23)41-22(4)36/h5-20,34H,1-4H3,(H,33,37)/b18-16+", "smiles": "CC(C)c1ccccc1NS(=O)(=O)c2cccc3c(NC(=O)\\C=C\\c4ccc(OC(=O)C)c(OC(=O)C)c4)cccc23"}, {"compound_id": 3226037, "pref_name": "CLOBETASONE", "inchikey": "XXIFVOHLGBURIG-OZCCCYNHSA-N", "inchi": "InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl"}, {"compound_id": 3248851, "pref_name": "N-[(2-CHLOROPHENYL)METHYL]THIOPHENE-3-ETHYLAMINE", "inchikey": "KSLGAQJHWKENBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClNS/c14-13-4-2-1-3-12(13)9-15-7-5-11-6-8-16-10-11/h1-4,6,8,10,15H,5,7,9H2", "smiles": "Clc1ccccc1CNCCc2cscc2"}, {"compound_id": 3211041, "pref_name": "1-BENZYL-4-(METHYLAMINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "YSCWOBPZXSXBGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O/c1-16-14(13(15)18)7-9-17(10-8-14)11-12-5-3-2-4-6-12/h2-6,16H,7-11H2,1H3,(H2,15,18)", "smiles": "CNC1(CCN(Cc2ccccc2)CC1)C(=O)N"}, {"compound_id": 3195849, "pref_name": "SODIUM HYDROGEN SULFATE", "inchikey": "WBHQBSYUUJJSRZ-UHFFFAOYSA-M", "inchi": "InChI=1/Na.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+1;/p-1", "smiles": "[Na+].OS(=O)(=O)[O-]"}, {"compound_id": 3437995, "pref_name": "4-NITRO-2-((4-NITROPHENYLIMINO)METHYL)PHENOL", "inchikey": "HCJNPFBSKRVERC-RIYZIHGNSA-N", "inchi": "InChI=1S/C13H9N3O5/c17-13-6-5-12(16(20)21)7-9(13)8-14-10-1-3-11(4-2-10)15(18)19/h1-8,17H/b14-8+", "smiles": "Oc1ccc(cc1\\C=N\\c2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3252221, "pref_name": "1H-INDOLE, 1-METHYL-2-PHENYL-3-(2-THIAZOLYLAZO)-", "inchikey": "RWSPUNNNJRHPOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4S/c1-22-15-10-6-5-9-14(15)16(20-21-18-19-11-12-23-18)17(22)13-7-3-2-4-8-13/h2-12H,1H3/b21-20+", "smiles": "Cn1c2c(cccc2)c(N=Nc2nccs2)c1c1ccccc1"}, {"compound_id": 3198875, "pref_name": "PHENYL ANTHRANILATE", "inchikey": "ZBFSYQBEXZGTAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,14H2", "smiles": "Nc1ccccc1C(=O)Oc1ccccc1"}, {"compound_id": 3262264, "pref_name": "SPA-7DC", "inchikey": "OIZCNNRHGMISNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O7S/c16-14(17)4-2-1-3-11(7-10-15(18)19)12-5-8-13(9-6-12)23(20,21)22/h5-6,8-9,11H,1-4,7,10H2,(H,16,17)(H,18,19)(H,20,21,22)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCC(=O)O)CCCCC(=O)O"}, {"compound_id": 3238960, "pref_name": "BENZENESULFONYL CHLORIDE, 4-CHLORO-3-NITRO-", "inchikey": "SEWNAJIUKSTYOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H", "smiles": "[O-][N+](=O)c1c(Cl)ccc(c1)S(=O)(=O)Cl"}, {"compound_id": 3224025, "pref_name": "PROPYLENE GLYCOL DIPELARGONATE", "inchikey": "SGRCVQDBWHCTIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O4/c1-4-6-8-10-12-14-16-20(22)24-18-19(3)25-21(23)17-15-13-11-9-7-5-2/h19H,4-18H2,1-3H3", "smiles": "CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC"}, {"compound_id": 3232621, "pref_name": "3-METHYL-2-[(1-METHYL-2-PHENYL-1H-INDOL-3-YL)AZO]THIAZOLIUM CHLORIDE", "inchikey": "WMAVHUWINYPPKT-UHFFFAOYSA-M", "inchi": "InChI=1/C19H17N4S.ClH/c1-22-12-13-24-19(22)21-20-17-15-10-6-7-11-16(15)23(2)18(17)14-8-4-3-5-9-14;/h3-13H,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].N(=NC=1C=2C=CC=CC2N(C1C=3C=CC=CC3)C)C=4SC=C[N+]4C"}, {"compound_id": 2320654, "pref_name": "SLV-334", "inchikey": "LOFDNSDPZTVIIO-VPUSJEBWSA-N", "inchi": "InChI=1S/C33H36N2O6/c36-29(37)21-35-28-13-4-2-9-24(28)16-17-27(30(35)38)34-32(41)33(18-5-6-19-33)20-25(31(39)40)15-14-23-11-7-10-22-8-1-3-12-26(22)23/h1-4,7-13,25,27H,5-6,14-21H2,(H,34,41)(H,36,37)(H,39,40)/t25-,27+/m1/s1", "smiles": "O=C(O)CN1C(=O)[C@@H](NC(=O)C2(C[C@@H](CCc3cccc4ccccc34)C(=O)O)CCCC2)CCc2ccccc21"}, {"compound_id": 3212327, "pref_name": "ISOBUTYL 2-(4-CHLORO-2-METHYLPHENOXY)PROPIONATE", "inchikey": "RMPYJRQOSTUDNH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19ClO3/c1-9(2)8-17-14(16)11(4)18-13-6-5-12(15)7-10(13)3/h5-7,9,11H,8H2,1-4H3", "smiles": "O=C(OCC(C)C)C(OC1=CC=C(Cl)C=C1C)C"}, {"compound_id": 3225115, "pref_name": "HEPTYL STEARATE", "inchikey": "HIKYVKDNGAULJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25(26)27-24-22-20-8-6-4-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCC"}, {"compound_id": 3218609, "pref_name": "4-BUTYLQUINOLINE", "inchikey": "MTSCTQMKKVEJHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-2-3-6-11-9-10-14-13-8-5-4-7-12(11)13/h4-5,7-10H,2-3,6H2,1H3", "smiles": "CCCCC1=CC=NC2=CC=CC=C12"}, {"compound_id": 3428168, "pref_name": "5-METHOXY-2-[(Z)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-PYRIDINE ", "inchikey": "BBTCCTMWYWNWGF-WAYWQWQTSA-N", "inchi": "InChI=1S/C17H19NO4/c1-19-14-8-7-13(18-11-14)6-5-12-9-15(20-2)17(22-4)16(10-12)21-3/h5-11H,1-4H3/b6-5-", "smiles": "COc1ccc(\\C=C/c2cc(OC)c(OC)c(OC)c2)nc1"}, {"compound_id": 3437576, "pref_name": "5-((8-(4-TERT-BUTYLPHENYL)OCTYLAMINO)(3,4,5-TRIMETHOXYPHENYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "KLASOFCYMKPNIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H48N2O7/c1-33(2,3)24-18-16-23(17-19-24)15-13-11-9-10-12-14-20-35-30(28-31(37)42-34(4,5)43-32(28)38)36-25-21-26(39-6)29(41-8)27(22-25)40-7/h16-19,21-22,35-36H,9-15,20H2,1-8H3", "smiles": "COc1cc(NC(=C2C(=O)OC(C)(C)OC2=O)NCCCCCCCCc3ccc(cc3)C(C)(C)C)cc(OC)c1OC"}, {"compound_id": 3252046, "pref_name": "1-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)BUTANE-1,3-DIONE", "inchikey": "RDXJHZKPBWOPGF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h6,12H,5,7-8H2,1-4H3", "smiles": "O=C(C)CC(=O)C1C(=CCCC1(C)C)C"}, {"compound_id": 3253840, "pref_name": "DIPOTASSIUM 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-4-[[3-[(1-OXOPROPYL)AMINO]-4-SULPHONATOPHENYL]AMINO]ANTHRACENE-2-SULPHONATE", "inchikey": "KYZKUVKWCDIFNB-UHFFFAOYSA-L", "inchi": "InChI=1/C23H19N3O9S2.2K/c1-2-18(27)26-14-9-11(7-8-16(14)36(30,31)32)25-15-10-17(37(33,34)35)21(24)20-19(15)22(28)12-5-3-4-6-13(12)23(20)29;;/h3-10,25H,2,24H2,1H3,(H,26,27)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[K+].[K+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(C(=C4)NC(=O)CC)S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]"}, {"compound_id": 3228130, "pref_name": "4ALPHA,5-EPOXY-5ALPHA-ANDROST-2-ENO(2,3-D)ISOXAZOL-17BETA-OL", "inchikey": "SFLURVMKFVJRKJ-CXANFOAXSA-N", "inchi": "InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(23-20)16-11(10-21-24-16)9-19(14,20)2/h10,12-15,17,22H,3-9H2,1-2H3/t12-,13-,14+,15-,17-,18+,19+,20-/m0/s1", "smiles": "CC12CCC3C(CCC45OC4c4c(CC35C)cno4)C1CCC2O"}, {"compound_id": 3223014, "pref_name": "FLUSPIPERONE", "inchikey": "RIOZXKPJYKSKJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25F2N3O2/c24-18-5-3-17(4-6-18)21(29)2-1-13-27-14-11-23(12-15-27)22(30)26-16-28(23)20-9-7-19(25)8-10-20/h3-10H,1-2,11-16H2,(H,26,30)", "smiles": "Fc1ccc(cc1)N2CNC(=O)C23CCN(CCCC(=O)c4ccc(F)cc4)CC3"}, {"compound_id": 3197880, "pref_name": "4-PYRAZOLECARBONITRILE, 5-AMINO-3-CYANOMETHYL-", "inchikey": "GSXISOIYTHIBLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N5/c7-2-1-5-4(3-8)6(9)11-10-5/h1H2,(H3,9,10,11)", "smiles": "Nc1n[nH]c(CC#N)c1C#N"}, {"compound_id": 3453506, "pref_name": "2-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-N-(3-FLUOROPHENYL)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "KASGGHGCCFJKBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F2N4OS/c16-8-2-1-3-10(6-8)18-15(23)21-20-13-11-7-9(17)4-5-12(11)19-14(13)22/h1-7H,(H2,18,21,23)(H,19,20,22)", "smiles": "Fc1cccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccc(F)cc23)c1"}, {"compound_id": 3444727, "pref_name": "N'-(1-(2,4-DIHYDROXYPHENYL)ETHYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "FLYFTBZHRIAXCH-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H13N3O3/c1-9(12-3-2-11(18)8-13(12)19)16-17-14(20)10-4-6-15-7-5-10/h2-8,18-19H,1H3,(H,17,20)/b16-9+", "smiles": "C\\C(=N/NC(=O)c1ccncc1)\\c2ccc(O)cc2O"}, {"compound_id": 3428035, "pref_name": "N-(2-(4-BENZYLPIPERAZIN-1-YL)ETHYL)-2-BROMOBENZAMIDE ", "inchikey": "FUMYQFRAXDQWFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24BrN3O/c21-19-9-5-4-8-18(19)20(25)22-10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)", "smiles": "Brc1ccccc1C(=O)NCCN2CCN(Cc3ccccc3)CC2"}, {"compound_id": 3260892, "pref_name": "2-CHLOROPROPYL(DIETHYL)AMINE", "inchikey": "QOHJWGXVMZSTAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16ClN/c1-4-9(5-2)6-7(3)8/h7H,4-6H2,1-3H3", "smiles": "CCN(CC)CC(C)Cl"}, {"compound_id": 3438985, "pref_name": "4-(4-(4-AMINOPHENYL)-6-(4-CHLOROPHENYL)-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)BUTANENITRILE", "inchikey": "SYFGESJTYSDXGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN4S/c21-16-7-3-14(4-8-16)18-13-19(15-5-9-17(23)10-6-15)25-20(24-18)26-12-2-1-11-22/h3-10,13,18H,1-2,12,23H2,(H,24,25)", "smiles": "Nc1ccc(cc1)C2=CC(NC(=N2)SCCCC#N)c3ccc(Cl)cc3"}, {"compound_id": 3262140, "pref_name": "(3Z)-HEX-3-EN-1-YL PROPANOATE", "inchikey": "LGTLDEUQCOJGFP-WAYWQWQTSA-N", "inchi": "InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-", "smiles": "CCC=C/CCOC(=O)CC"}, {"compound_id": 3204644, "pref_name": "4-METHYL-2-PROPIONYLTHIAZOLE", "inchikey": "UKIXHMCTJKJFEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NOS/c1-3-6(9)7-8-5(2)4-10-7/h4H,3H2,1-2H3", "smiles": "CCC(=O)C1=NC(=CS1)C"}, {"compound_id": 3221213, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 3-HYDROXY-4-[(2-METHOXY-4-NITROPHENYL)AZO]-", "inchikey": "BPKGQYUDMVTNRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O6/c1-27-15-9-11(21(25)26)6-7-14(15)19-20-16-12-5-3-2-4-10(12)8-13(17(16)22)18(23)24/h2-9,19H,1H3,(H,23,24)/b20-16-", "smiles": "COc1c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)O)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3208169, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 9 EO", "inchikey": "SAINKWVGGCQRKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H64O11/c1-3-4-5-6-7-8-9-10-11-12-14-35-16-18-37-20-22-39-24-26-41-28-30-43-31-29-42-27-25-40-23-21-38-19-17-36-15-13-32(33)34-2/h3-31H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3196207, "pref_name": "2H-3,1-BENZOXAZINE-2,4(1H)-DIONE, 6-NITRO-", "inchikey": "WWUBAHSWMPFIQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2O5/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(12)15-7/h1-3H,(H,9,12)", "smiles": "[O-][N+](=O)c1cc2c([nH]c(=O)oc2=O)cc1"}, {"compound_id": 3237596, "pref_name": "PROPANOYL CHLORIDE", "inchikey": "RZWZRACFZGVKFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3", "smiles": "CCC(Cl)=O"}, {"compound_id": 3230818, "pref_name": "1-PHENYLOXINDOLE", "inchikey": "OWPNVXATCSXTBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO/c16-14-10-11-6-4-5-9-13(11)15(14)12-7-2-1-3-8-12/h1-9H,10H2", "smiles": "C1(=CC=CC=C1)N1C(CC2=CC=CC=C12)=O"}, {"compound_id": 3194536, "pref_name": "3,6-BIS[(2,3-DIHYDRO-1,5-DIMETHYL-3-OXO-2-PHENYL-1H-PYRAZOL-4-YL)AZO]-4,5-DIHYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "SZVOKPKIXYMQHL-UHFFFAOYSA-N", "inchi": "InChI=1/C32H28N8O10S2/c1-17-25(31(43)39(37(17)3)20-11-7-5-8-12-20)33-35-27-22(51(45,46)47)15-19-16-23(52(48,49)50)28(30(42)24(19)29(27)41)36-34-26-18(2)38(4)40(32(26)44)21-13-9-6-10-14-21/h5-16,41-42H,1-4H3,(H,45,46,47)(H,48,49,50)", "smiles": "O=C1C(N=NC2=C(O)C=3C(O)=C(N=NC=4C(=O)N(C=5C=CC=CC5)N(C4C)C)C(=CC3C=C2S(=O)(=O)O)S(=O)(=O)O)=C(N(N1C=6C=CC=CC6)C)C"}, {"compound_id": 3448683, "pref_name": "6-CF3-D-DIBOA", "inchikey": "LSDGCUUISKDZKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6F3NO3/c10-9(11,12)5-1-2-7-6(3-5)13(15)8(14)4-16-7/h1-3,15H,4H2", "smiles": "ON1C(=O)COc2ccc(cc12)C(F)(F)F"}, {"compound_id": 3225061, "pref_name": "(2-NEOPENTYLALLYL)SUCCINIC ACID", "inchikey": "HGPJAQIBDADAEL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O4/c1-8(7-12(2,3)4)5-9(11(15)16)6-10(13)14/h9H,1,5-7H2,2-4H3,(H,13,14)(H,15,16)", "smiles": "O=C(O)CC(C(=O)O)CC(=C)CC(C)(C)C"}, {"compound_id": 3251308, "pref_name": "2-DESCARBOXY-2-CYANO TELMISARTAN", "inchikey": "XIEVZYAEXURSHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H29N5/c1-4-9-31-36-32-22(2)18-26(33-35-28-12-7-8-13-29(28)37(33)3)19-30(32)38(31)21-23-14-16-24(17-15-23)27-11-6-5-10-25(27)20-34/h5-8,10-19H,4,9,21H2,1-3H3", "smiles": "C(CC)C1=NC2=C(N1CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)C=C(C=C2C)C2=NC1=C(N2C)C=CC=C1"}, {"compound_id": 3213982, "pref_name": "TRIOCTYLAMINE", "inchikey": "XTAZYLNFDRKIHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3", "smiles": "CCCCCCCCN(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3205199, "pref_name": "1-[(QUINOLINE-2-CARBONYL)OXY]PYRROLIDINE-2,5-DIONE", "inchikey": "IMTUBZOIPOXUTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O4/c17-12-7-8-13(18)16(12)20-14(19)11-6-5-9-3-1-2-4-10(9)15-11/h1-6H,7-8H2", "smiles": "O=C(ON1C(=O)CCC1=O)c1ccc2ccccc2n1"}, {"compound_id": 3242603, "pref_name": "(+)-CUCURBITACIN B", "inchikey": "IXQKXEUSCPEQRD-DKRGWESNSA-N", "inchi": "InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1", "smiles": "CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O"}, {"compound_id": 3219337, "pref_name": "2,4,5-TRICHLOROPHENOL", "inchikey": "LHJGJYXLEPZJPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H", "smiles": "Oc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3442185, "pref_name": "2-(2-BROMOBENZYL)-8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "RHUDAIWQHULVBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19BrN4O4/c1-13-15-8-6-10-17(31-22-24-18(29-2)11-19(25-22)30-3)20(15)21(28)27(26-13)12-14-7-4-5-9-16(14)23/h4-11H,12H2,1-3H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(Cc4ccccc4Br)C(=O)c23)C)n1"}, {"compound_id": 3198455, "pref_name": "5A,6A-EPOXY-3\u00df-HYDROXYPREGNAN-20-ONE", "inchikey": "QLULPRPVLIPVFS-WVFTZONGSA-N", "inchi": "InChI=1/C21H32O3/c1-12(22)15-4-5-16-14-10-18-21(24-18)11-13(23)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C"}, {"compound_id": 3437061, "pref_name": "6,8-DIMETHOXY-1-(2'-METHOXYBIPHENYL-4-YLMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINEHYDROCHLORIDE ", "inchikey": "TZPHEOASAVXVLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27NO3.ClH/c1-27-20-15-19-12-13-26-22(25(19)24(16-20)29-3)14-17-8-10-18(11-9-17)21-6-4-5-7-23(21)28-2;/h4-11,15-16,22,26H,12-14H2,1-3H3;1H", "smiles": "Cl.COc1cc2CCNC(Cc3ccc(cc3)c4ccccc4OC)c2c(OC)c1"}, {"compound_id": 3248342, "pref_name": "GLUFAST", "inchikey": "WPGGHFDDFPHPOB-BBWFWOEESA-N", "inchi": "InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1", "smiles": "O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1"}, {"compound_id": 3436291, "pref_name": "4-BENZYL-2-[3-(4-BENZYL-PIPERZIN-1YL)-PROPYL]-6-PHENYL-2H-PYRIDAZIN-3-ONE", "inchikey": "OPTOOUYHCUEDTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H34N4O/c36-31-29(23-26-11-4-1-5-12-26)24-30(28-15-8-3-9-16-28)32-35(31)18-10-17-33-19-21-34(22-20-33)25-27-13-6-2-7-14-27/h1-9,11-16,24H,10,17-23,25H2", "smiles": "O=C1N(CCCN2CCN(Cc3ccccc3)CC2)N=C(C=C1Cc4ccccc4)c5ccccc5"}, {"compound_id": 3432958, "pref_name": "GLOBULOL", "inchikey": "AYXPYQRXGNDJFU-QTPLKFIXSA-N", "inchi": "InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m1/s1", "smiles": 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"InChI=1S/C14H12Cl2N2O.ClH/c15-11-4-1-10(13(16)7-11)8-19-12-5-2-9(3-6-12)14(17)18;/h1-7H,8H2,(H3,17,18);1H", "smiles": "Cl.NC(=N)c1ccc(OCc2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3233381, "pref_name": "TRISODIUM 4-AMINO-3-[[4'-[(2,4-DIHYDROXYPHENYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-5-HYDROXY-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "SACZVYJIBHJNEN-UHFFFAOYSA-K", "inchi": "InChI=1/C36H29N7O12S3.3Na/c1-18-13-20(3-10-26(18)39-41-28-12-7-24(44)17-29(28)45)21-4-11-27(19(2)14-21)40-42-34-30(57(50,51)52)15-22-16-31(58(53,54)55)35(36(46)32(22)33(34)37)43-38-23-5-8-25(9-6-23)56(47,48)49;;;/h3-17,44-46H,37H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(C=C4C)C=5C=CC(N=NC6=CC=C(O)C=C6O)=C(C5)C)C3N)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3201729, "pref_name": "1,1-DIBUTOXYACETONE", "inchikey": "HCSCGYDLFNSHLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O3/c1-4-6-8-13-11(10(3)12)14-9-7-5-2/h11H,4-9H2,1-3H3", "smiles": "CCCCOC(OCCCC)C(=O)C"}, {"compound_id": 3456614, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(4-CHLOROPHENOXY)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "OIEISBNHXAKEHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN2O2S/c1-13-12-24(19(25)18(13)26-15-10-8-14(22)9-11-15)21(2,3)20-23-16-6-4-5-7-17(16)27-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(Oc2ccc(Cl)cc2)C(=O)N(C1)C(C)(C)c3nc4ccccc4s3"}, {"compound_id": 3256183, "pref_name": "ANISOMYCIN", "inchikey": "YKJYKKNCCRKFSL-BFHYXJOUSA-N", "inchi": "InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1", "smiles": "COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1"}, {"compound_id": 2322450, "pref_name": "MILVEXIAN", "inchikey": "FSWFYCYPTDLKON-CMJOXMDJSA-N", "inchi": "InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1", "smiles": "C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O"}, {"compound_id": 3455225, "pref_name": "4-AMINO-3-(2-CHLOROPHENYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "LCHRECYVKFDKAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClN4S/c9-6-4-2-1-3-5(6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)", "smiles": "NN1C(=S)NN=C1c2ccccc2Cl"}, {"compound_id": 3223463, "pref_name": "NITROGEN MUSTARD", "inchikey": "HAWPXGHAZFHHAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3", "smiles": "CN(CCCl)CCCl"}, {"compound_id": 3206653, "pref_name": "TRIBUTYLTETRADECYLPHOSPHONIUM CHLORIDE", "inchikey": "AKUNSPZHHSNFFX-UHFFFAOYSA-M", "inchi": "InChI=1/C26H56P.ClH/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4;/h5-26H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC"}, {"compound_id": 3434594, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]-DEC-3-EN-4-YL 2-PHENYLACETATE", "inchikey": "XCRWQXVODYMJLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25NO4/c1-16-8-9-17(2)20(14-16)22-23(30-21(28)15-18-6-4-3-5-7-18)25(26-24(22)29)12-10-19(27)11-13-25/h3-9,14H,10-13,15H2,1-2H3,(H,26,29)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)Cc3ccccc3)C4(CCC(=O)CC4)NC2=O"}, {"compound_id": 3194554, "pref_name": "A-2-DIMETHYLBENZYL ALCOHOL", "inchikey": "SDCBYRLJYGORNK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O/c1-7-5-3-4-6-9(7)8(2)10/h3-6,8,10H,1-2H3", "smiles": "OC(C=1C=CC=CC1C)C"}, {"compound_id": 3258570, "pref_name": "BIS(3,5-DIBROMO-4-HYDROXYPHENYL)ACETIC ACID", "inchikey": "FVYXZKBOFHWUDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Br4O4/c15-7-1-5(2-8(16)12(7)19)11(14(21)22)6-3-9(17)13(20)10(18)4-6/h1-4,11,19-20H,(H,21,22)", "smiles": "OC(=O)C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 2321826, "pref_name": "ALISKIREN FUMARATE", "inchikey": "KLRSDBSKUSSCGU-KRQUFFFQSA-N", "inchi": "InChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1", "smiles": "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3195894, "pref_name": "VAMICAMIDE", "inchikey": "BWNLUIXQIHPUGO-RDTXWAMCSA-N", "inchi": "InChI=1S/C18H23N3O/c1-14(21(2)3)13-18(17(19)22,15-9-5-4-6-10-15)16-11-7-8-12-20-16/h4-12,14H,13H2,1-3H3,(H2,19,22)/t14-,18-/m1/s1", "smiles": "C[C@H](C[C@@](C(N)=O)(c1ccccc1)c2ccccn2)N(C)C"}, {"compound_id": 3202517, "pref_name": "N-ACETYL-L-ISOLEUCINE", "inchikey": "JDTWZSUNGHMMJM-MSZQBOFLSA-N", "inchi": "InChI=1/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)", "smiles": "CCC(C)[C@H](NC(=O)C)C(=O)O"}, {"compound_id": 3242683, "pref_name": "A-HEXYL-?-BUTYROLACTONE", "inchikey": "BAKYERABTYQIGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-10(11)12-8-9/h9H,2-8H2,1H3", "smiles": "CCCCCCC1COC(=O)C1"}, {"compound_id": 3211461, "pref_name": "OCTYL (2,4,5-TRICHLOROPHENOXY)ACETATE", "inchikey": "VXWISAHTAQYMSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21Cl3O3/c1-2-3-4-5-6-7-8-21-16(20)11-22-15-10-13(18)12(17)9-14(15)19/h9-10H,2-8,11H2,1H3", "smiles": "CCCCCCCCOC(=O)COc1c(Cl)cc(Cl)c(Cl)c1"}, {"compound_id": 3204114, "pref_name": "BEFLOXATONE", "inchikey": "IALVDLPLCLFBCF-CHWSQXEVSA-N", "inchi": "InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1", "smiles": "COC[C@H]1CN(C(=O)O1)c2ccc(OCC[C@@H](O)C(F)(F)F)cc2"}, {"compound_id": 3228935, "pref_name": "2,4,5-TRICHLOROTHIOPHENOL", "inchikey": "JARIALSGFXECCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H", "smiles": "Sc1c(Cl)cc(Cl)c(Cl)c1"}, {"compound_id": 3452579, "pref_name": "N-PROPYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "DIHDNAVRNLUZNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5/c1-2-8-15-13-12-9-18-19(14(12)17-10-16-13)11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H,15,16,17)", "smiles": "CCCNc1ncnc2c1cnn2c3ccccc3"}, {"compound_id": 3460886, "pref_name": "BENSULFURON METHYL", "inchikey": "XMQFTWRPUQYINF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)", "smiles": "COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3238224, "pref_name": "2,4-DIMETHYL(4H)PYRROLIDINO[1,2E]-1,3,5-DITHIAZINE", "inchikey": "OJEOXDLLIADRBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3", "smiles": "CC1N2CCCC2SC(S1)C"}, {"compound_id": 3441004, "pref_name": "(5Z)-3(4-BROMOBENZYL)-5-(4-CYANOBENZYLIDENE)-5H-FURAN-2-ONE", "inchikey": "VHFUTZPJHXBDMI-VCHYOVAHSA-N", "inchi": "InChI=1S/C19H12BrNO2/c20-17-7-5-13(6-8-17)9-16-11-18(23-19(16)22)10-14-1-3-15(12-21)4-2-14/h1-8,10-11H,9H2/b18-10+", "smiles": "Brc1ccc(CC2=C\\C(=C/c3ccc(cc3)C#N)\\OC2=O)cc1"}, {"compound_id": 3438181, "pref_name": "(E)-2-(2,3-DIMETHYLSTYRYL)-8-HYDROXYQUINOLINE-7-CARBOXYLIC ACID", "inchikey": "AFKWBYFPPNWALP-RMKNXTFCSA-N", "inchi": "InChI=1S/C20H17NO3/c1-12-4-3-5-14(13(12)2)6-9-16-10-7-15-8-11-17(20(23)24)19(22)18(15)21-16/h3-11,22H,1-2H3,(H,23,24)/b9-6+", "smiles": "Cc1cccc(\\C=C\\c2ccc3ccc(C(=O)O)c(O)c3n2)c1C"}, {"compound_id": 3229660, "pref_name": "1,2:5,6-BIS-O-ISOPROPYLIDENE-A-D-RIBO-HEXOFURANOS-3-ULOSE", "inchikey": "BBJBIEZVAHWJOO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6,9-10,13H,5H2,1-4H3", "smiles": "OC1=C(OC2OC(OC12)(C)C)C3OC(OC3)(C)C"}, {"compound_id": 3229796, "pref_name": "2-HYDROXY-3,5,5-TRIMETHYL-2-CYCLOHEXENONE", "inchikey": "DWGZTTFGUFHAJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3", "smiles": "CC1=C(O)C(=O)CC(C)(C)C1"}, {"compound_id": 3227649, "pref_name": "DISOBUTAMIDE", "inchikey": "YKFWMDHZMQLWBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38ClN3O/c1-18(2)27(19(3)4)17-13-23(22(25)28,20-10-6-7-11-21(20)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3,(H2,25,28)", "smiles": "CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c2ccccc2Cl)C(C)C"}, {"compound_id": 3205354, "pref_name": "2-(1-METHYLETHYL)-5-METHYLHEX-2-ENAL", "inchikey": "IOLQAHFPDADCHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3", "smiles": "CC(C)CC=C(C=O)C(C)C"}, {"compound_id": 3245315, "pref_name": "ISOBUTYL DOCOSANOATE", "inchikey": "MLOOWFAQLIBHEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(27)28-24-25(2)3/h25H,4-24H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(C)C"}, {"compound_id": 3205491, "pref_name": "VANYLDISULFAMIDE", "inchikey": "XMLCDJOGFNNCSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O6S2/c1-30-19-12-13(2-11-18(19)25)20(23-14-3-7-16(8-4-14)31(21,26)27)24-15-5-9-17(10-6-15)32(22,28)29/h2-12,20,23-25H,1H3,(H2,21,26,27)(H2,22,28,29)", "smiles": "COc1cc(ccc1O)C(Nc2ccc(cc2)[S](N)(=O)=O)Nc3ccc(cc3)[S](N)(=O)=O"}, {"compound_id": 2122921, "pref_name": "ALITRETINOIN", "inchikey": "SHGAZHPCJJPHSC-ZVCIMWCZSA-N", "inchi": "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+", "smiles": "CC1=C(/C=C/C(C)=C\\C=C\\C(C)=C\\C(=O)O)C(C)(C)CCC1"}, {"compound_id": 3458781, "pref_name": "3-HYDROXY-1-(4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "RERQKFGKHQZDHH-SREVYHEPSA-N", "inchi": "InChI=1S/C10H10O3/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-7,11H,1H3/b7-6-", "smiles": "COc1ccc(cc1)C(=O)\\C=C/O"}, {"compound_id": 3433776, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2-FLUOROPHENYL)DIAZENYL)(NITRO)METHYLENE)-IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "QRECRHNHTAUQAA-DYUKIBRESA-N", "inchi": "InChI=1S/C16H14ClFN6O2/c17-14-6-5-11(9-20-14)10-23-8-7-19-15(23)16(24(25)26)22-21-13-4-2-1-3-12(13)18/h1-6,9,19H,7-8,10H2/b16-15+,22-21+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\N=Nc3ccccc3F"}, {"compound_id": 3256877, "pref_name": "(R)-4-METHOXYPHENYLGLYCINE", "inchikey": "GXUAKXUIILGDKW-MRVPVSSYSA-N", "inchi": "InChI=1S/C9H11NO3/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/t8-/m1/s1", "smiles": "COc1ccc(cc1)[C@@H](N)C(=O)O"}, {"compound_id": 3249182, "pref_name": "ETHYL 2-(AMINOSULFONYL)BENZOATE", "inchikey": "BKFKPPZXMYZMDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4S/c1-2-14-9(11)7-4-3-5-8(6-7)15(10,12)13/h3-6H,2H2,1H3,(H2,10,12,13)", "smiles": "CCOC(=O)c1cccc(c1)[S](N)(=O)=O"}, {"compound_id": 3433687, "pref_name": "4-METHYL-N-(2-(2-OXOAZACYCLOTRIDECAN-1-YL)ETHYL)BENZENESULFONAMIDE", "inchikey": "AOSIOHZURQYSNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34N2O3S/c1-19-12-14-20(15-13-19)27(25,26)22-16-18-23-17-10-8-6-4-2-3-5-7-9-11-21(23)24/h12-15,22H,2-11,16-18H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)NCCN2CCCCCCCCCCCC2=O"}, {"compound_id": 3217621, "pref_name": "2-METHYLPHENETHYL ALCOHOL", "inchikey": "RUGISKODRCWQNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-8-4-2-3-5-9(8)6-7-10/h2-5,10H,6-7H2,1H3", "smiles": "Cc1ccccc1CCO"}, {"compound_id": 3238511, "pref_name": "3-[(4-FLUOROPHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANOIC ACID_X000D__X000D_", "inchikey": "DSXJLPDNNPNIRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11FO5S/c1-10(14,9(12)13)6-17(15,16)8-4-2-7(11)3-5-8/h2-5,14H,6H2,1H3,(H,12,13)", "smiles": "CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(O)=O"}, {"compound_id": 3213724, "pref_name": "(Z)-5-DECENYL ACETATE", "inchikey": "VTUFOIHYMMMNOM-SREVYHEPSA-N", "inchi": "InChI=1/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h6-7H,3-5,8-11H2,1-2H3", "smiles": "CCCCC=C/CCCCOC(=O)C"}, {"compound_id": 3235057, "pref_name": "MERCURY, (BENZOATO(2-)-C2,O1)-", "inchikey": "JCGVOERJBIIKCF-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h1-4H,(H,8,9);/q;+1/p-1", "smiles": "O=C1O[Hg]C2=CC=CC=C12;O=C1O[Hg]c2ccccc12"}, {"compound_id": 3234773, "pref_name": "ISOTAXIN B", "inchikey": "OHBWHOURHPCGFY-IMJFYWAGSA-N", "inchi": "InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(39)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(41-20(3)35)28(38)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3/t22-,24+,27+,28-,29+,30+,32-,33-/m1/s1", "smiles": "CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)O"}, {"compound_id": 3430906, "pref_name": "FENPROPATHRIN", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3", "smiles": "CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C"}, {"compound_id": 3251989, "pref_name": "QUINOLINE-8-THIOL HYDROCHLORIDE", "inchikey": "RWBSBQAUAJSGHY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7NS.ClH/c11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-6,11H;1H", "smiles": "Cl.SC=1C=CC=C2C=CC=NC12"}, {"compound_id": 3237466, "pref_name": "PENTANE, 3-ETHYL-3-METHYL-", "inchikey": "GIEZWIDCIFCQPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18/c1-5-8(4,6-2)7-3/h5-7H2,1-4H3", "smiles": "CCC(C)(CC)CC"}, {"compound_id": 3440360, "pref_name": "(E)-2,6-DIFLUORO-N-(4-((2-METHOXYETHOXYIMINO)METHYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "QPXRSEJIKWUQHH-SRZZPIQSSA-N", "inchi": "InChI=1S/C18H17F2N3O4/c1-26-9-10-27-21-11-12-5-7-13(8-6-12)22-18(25)23-17(24)16-14(19)3-2-4-15(16)20/h2-8,11H,9-10H2,1H3,(H2,22,23,24,25)/b21-11+", "smiles": "COCCO\\N=C\\c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3433133, "pref_name": "N-(1-(2-CHLOROPHENYL)-2-(CYCLOHEXYLAMINO)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "DMPFCZFCROAYHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClFN4O2S/c1-15-12-13-18(14-21(15)27)31(25(33)23-16(2)29-30-34-23)22(19-10-6-7-11-20(19)26)24(32)28-17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccccc3Cl)C(=O)c4snnc4C"}, {"compound_id": 3218675, "pref_name": "7-(1-HYDROXYPENTOXY)CHROMEN-2-ONE", "inchikey": "AMPSKTOYFFQMLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O4/c1-2-3-4-13(15)17-11-7-5-10-6-8-14(16)18-12(10)9-11/h5-9,13,15H,2-4H2,1H3", "smiles": "CCCCC(O)Oc1ccc2ccc(=O)oc2c1"}, {"compound_id": 3234745, "pref_name": "2-(METHYLAMINO)BUTAN-1-OL", "inchikey": "HSHIHFMFJLIQDN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13NO/c1-3-5(4-7)6-2/h5-7H,3-4H2,1-2H3", "smiles": "OCC(NC)CC"}, {"compound_id": 3210698, "pref_name": "\u00df-D-GLUCOPYRANOSIDE, 1A,1B,2,5A,6,6A-HEXAHYDRO-6-HYDROXY-1A-(HYDROXYMETHYL)OXIRENO[4,5]CYCLOPENTA[1,2-C]PYRAN-2-YL, 6-(3-PHENYL-2-PROPENOATE), [1AS-[1AA,1B\u00df,2\u00df(E),5A\u00df,6\u00df,6AA]]-", "inchikey": "XZGPUOQGERGURE-LUVHZPKESA-N", "inchi": "InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1", "smiles": "OC[C@]12O[C@H]1[C@@H](O)[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](COC(=O)C=Cc5ccccc5)[C@@H](O)[C@H](O)[C@H]4O)[C@H]23"}, {"compound_id": 3456307, "pref_name": "2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)-N-(2-(METHYLAMINO)-2-OXOETHYL)PROPANAMIDE", "inchikey": "BOZGUHGZAYBYIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2N3O4/c1-10(16(24)21-9-15(23)20-2)25-12-3-5-13(6-4-12)26-17-14(19)7-11(18)8-22-17/h3-8,10H,9H2,1-2H3,(H,20,23)(H,21,24)", "smiles": "CNC(=O)CNC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 3228847, "pref_name": "5-METHYL-2-FURANCARBOXYLIC ACID", "inchikey": "OVOCLWJUABOAPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)", "smiles": "CC1=CC=C(O1)C(O)=O;Cc1oc(cc1)C(O)=O"}, {"compound_id": 3201627, "pref_name": "(E)-3,7-DIMETHYLOCTA-3,6-DIENENITRILE", "inchikey": "LNWFHUTYUOYNBG-UXBLZVDNSA-N", "inchi": "InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5-6H,4,7H2,1-3H3", "smiles": "CC(=CCC=C(/C)CC#N)C"}, {"compound_id": 3446799, "pref_name": 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"CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1"}, {"compound_id": 3433013, "pref_name": "(1'S,2S,5S,6R,10'E,12'E,14'S,15'S,16'E,19'R)-6-CYCLOHEXYL-7',15'-DIHYDROXY-5,6',14',16'-TETRAMETHYL-5,6-DIHYDRO-2',20'-DIOXASPIRO[PYRAN-2,21'-TRICYCLO[17.3.1.0^{4,9}]TRICOSANE]-4'(9'),5',7',10',12',16'-HEXAEN-3'-ONE", "inchikey": "GRVQPMQMSRMJNS-KGHUUUROSA-N", "inchi": "InChI=1S/C35H46O6/c1-22-10-8-9-13-27-19-31(36)25(4)18-30(27)34(38)39-29-20-28(15-14-23(2)32(22)37)40-35(21-29)17-16-24(3)33(41-35)26-11-6-5-7-12-26/h8-10,13-14,16-19,22,24,26,28-29,32-33,36-37H,5-7,11-12,15,20-21H2,1-4H3/b10-8+,13-9+,23-14+/t22-,24-,28+,29-,32-,33-,35+/m0/s1", "smiles": "C[C@H]1\\C=C\\C=C\\c2cc(O)c(C)cc2C(=O)O[C@H]3C[C@@H](C\\C=C(/C)\\[C@H]1O)O[C@@]4(C3)O[C@H](C5CCCCC5)[C@@H](C)C=C4"}, {"compound_id": 3196836, "pref_name": "ISODECYL STEARATE", "inchikey": "BCNMHJYHRSTPJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28(29)30-26-23-20-17-18-21-24-27(2)3/h27H,4-26H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C"}, {"compound_id": 3231481, "pref_name": "HOMOCAPSAICIN I", "inchikey": "JZNZUOZRIWOBGG-FNORWQNLSA-N", "inchi": "InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h5,7,11-13,15,21H,4,6,8-10,14H2,1-3H3,(H,20,22)/b7-5+", "smiles": "CC(C)C/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC"}, {"compound_id": 3201356, "pref_name": "CARSATRIN", "inchikey": "JOMBZLFCXNSKEQ-NRFANRHFSA-N", "inchi": "InChI=1S/C25H26F2N6OS/c26-19-5-1-17(2-6-19)23(18-3-7-20(27)8-4-18)33-11-9-32(10-12-33)13-21(34)14-35-25-22-24(29-15-28-22)30-16-31-25/h1-8,15-16,21,23,34H,9-14H2,(H,28,29,30,31)/t21-/m0/s1", "smiles": "O[C@H](CSc1ncnc2nc[nH]c12)CN3CCN(CC3)C(c4ccc(F)cc4)c5ccc(F)cc5"}, {"compound_id": 3254956, "pref_name": "3-QUINOLINECARBOXYLIC ACID, 5,7-DICHLORO-4-HYDROXY-", "inchikey": "DEBOCPZCSPMQBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5Cl2NO3/c11-4-1-6(12)8-7(2-4)13-3-5(9(8)14)10(15)16/h1-3H,(H,13,14)(H,15,16)", "smiles": "OC(=O)c1cnc2cc(Cl)cc(Cl)c2c1O"}, {"compound_id": 3447295, "pref_name": "(2S,3R,4S,6S)-2-(6-(3-ACETOXY-8-(ACETOXYMETHYL)-2,6,10,12-TETRAMETHYLOCTADECA-4,6,9-TRIEN-2-YL)-2-METHOXY-4-OXO-4H-PYRAN-3-YL)-6-(ACETOXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4-DIYL DIACETATE", "inchikey": "FRBQNWIZLVJDKI-RLOXDLHXSA-N", "inchi": "InChI=1S/C45H66O14/c1-13-14-15-16-17-27(2)20-29(4)22-35(25-53-30(5)46)21-28(3)18-19-39(56-33(8)49)45(10,11)40-24-37(51)41(44(52-12)59-40)43-42(57-34(9)50)38(55-32(7)48)23-36(58-43)26-54-31(6)47/h18-19,21-22,24,27,35-36,38-39,42-43H,13-17,20,23,25-26H2,1-12H3/b19-18+,28-21+,29-22-/t27?,35?,36-,38-,39?,42+,43-/m0/s1", "smiles": "CCCCCCC(C)C\\C(=C/C(COC(=O)C)\\C=C(/C)\\C=C\\C(OC(=O)C)C(C)(C)C1=CC(=O)C(=C(OC)O1)[C@@H]2O[C@H](COC(=O)C)C[C@H](OC(=O)C)[C@H]2OC(=O)C)\\C"}, {"compound_id": 3195536, "pref_name": "N,N-DIMETHYL PHOSPHORAMIDIC DICHLORIDE", "inchikey": 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{"compound_id": 3206892, "pref_name": "2-(4-METHYLTHIAZOL-5-YL)ETHYL HEXANOATE", "inchikey": "VJULDCZELAIZHC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19NO2S/c1-3-4-5-6-12(14)15-8-7-11-10(2)13-9-16-11/h9H,3-8H2,1-2H3", "smiles": "O=C(OCCC=1SC=NC1C)CCCCC"}, {"compound_id": 3453139, "pref_name": "ETHYL 2-AMINO-4-(2,6-DICHLORO(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-BROMOPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "CVNKLBXLKRQBRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27BrCl2N4O3/c1-4-39-28(38)25-23(19-12-15-11-17(31)7-10-20(15)34-26(19)32)24-21(13-29(2,3)14-22(24)37)36(27(25)33)35-18-8-5-16(30)6-9-18/h5-12,23,35H,4,13-14,33H2,1-3H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(Br)cc2)C3=C(C1c4cc5cc(Cl)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3257830, "pref_name": "PERFLUOROMETHYLCYCLOPENTANE", "inchikey": "BCNXQFASJTYKDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12/c7-1(6(16,17)18)2(8,9)4(12,13)5(14,15)3(1,10)11", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3233764, "pref_name": "PIFENATE", "inchikey": "KSIVTSFSGVVBJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO2/c1-2-25-21(24)22(18-11-5-3-6-12-18,19-13-7-4-8-14-19)17-20-15-9-10-16-23-20/h3-8,11-14,20,23H,2,9-10,15-17H2,1H3", "smiles": "CCOC(=O)C(CC1CCCCN1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3247392, "pref_name": "LIROLDINE", "inchikey": "NHTMYQFUQFNSKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20F2N4/c21-15-11-13(5-7-17(15)25-19-3-1-9-23-19)14-6-8-18(16(22)12-14)26-20-4-2-10-24-20/h5-8,11-12H,1-4,9-10H2,(H,23,25)(H,24,26)", "smiles": "Fc1cc(ccc1NC2=NCCC2)c3ccc(NC4=NCCC4)c(F)c3"}, {"compound_id": 3449874, "pref_name": "N-ETHYL-4-METHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "GPCMRXDEOVBXGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9Cl3N4/c1-3-11-6-13-4(2)12-5(14-6)7(8,9)10/h3H2,1-2H3,(H,11,12,13,14)", "smiles": "CCNc1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3439251, "pref_name": "3-(NAPHTHALEN-1-YLIMINO)INDOLIN-2-ONE", "inchikey": "BHPDEUIEJALCLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N2O/c21-18-17(14-9-3-4-10-16(14)20-18)19-15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,19,20,21)", "smiles": "O=C1Nc2ccccc2/C/1=N/c3cccc4ccccc34"}, {"compound_id": 3450180, "pref_name": "3-(3-CHLOROPHENYL)-1-(4-FLUOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "YHHLZRMUSLSPPY-RUDMXATFSA-N", "inchi": "InChI=1S/C15H10ClFO/c16-13-3-1-2-11(10-13)4-9-15(18)12-5-7-14(17)8-6-12/h1-10H/b9-4+", "smiles": "Fc1ccc(cc1)C(=O)\\C=C\\c2cccc(Cl)c2"}, {"compound_id": 3208555, "pref_name": "HEPTANOIC ACID, LITHIUM SALT", "inchikey": "RQZHWDLISAJCLK-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H14O2.Li/c1-2-3-4-5-6-7(8)9;/h2-6H2,1H3,(H,8,9);/q;+1/p-1", "smiles": "[Li+].CCCCCCC([O-])=O"}, {"compound_id": 3433630, "pref_name": "(E,E)-ALPHA-(METHOXYIMINO)-N-METHYL-2-[(((1-(4-CHLORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL]PHENYLACETAMIDE", "inchikey": "DNZDDEGXCRSADF-ATXWFHBDSA-N", "inchi": "InChI=1S/C22H22ClN3O3/c1-14(17-11-15-8-6-10-20(23)19(15)12-17)25-29-13-16-7-4-5-9-18(16)21(26-28-3)22(27)24-2/h4-10,12H,11,13H2,1-3H3,(H,24,27)/b25-14+,26-21+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1CO\\N=C(/C)\\C2=Cc3c(Cl)cccc3C2"}, {"compound_id": 2128561, "pref_name": "TROPISETRON", "inchikey": "ZNRGQMMCGHDTEI-ITGUQSILSA-N", "inchi": "InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+", "smiles": "CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2"}, {"compound_id": 3206386, "pref_name": "ETHANETHIOL, 2-(METHYLAMINO)-, HYDROCHLORIDE", "inchikey": "DFKDEYQSJVMWHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NS/c1-4-2-3-5/h4-5H,2-3H2,1H3", "smiles": "Cl.CNCCS"}, {"compound_id": 3212531, "pref_name": "ETHYL 2,2,4-TRICHLORO-3-OXOBUTYRATE", "inchikey": "HWNQMVWBWPURQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7Cl3O3/c1-2-12-5(11)6(8,9)4(10)3-7/h2-3H2,1H3", "smiles": "CCOC(=O)C(Cl)(Cl)C(=O)CCl"}, {"compound_id": 3443671, "pref_name": "6-(CYCLOPROPANECARBONYL)-3-(2-(PIPERIDIN-1-YL)ETHYL)BENZO[D]THIAZOL-2(3H)-ONE", "inchikey": "XDJFUQWFETYYAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O2S/c21-17(13-4-5-13)14-6-7-15-16(12-14)23-18(22)20(15)11-10-19-8-2-1-3-9-19/h6-7,12-13H,1-5,8-11H2", "smiles": "O=C(C1CC1)c2ccc3N(CCN4CCCCC4)C(=O)Sc3c2"}, {"compound_id": 3434570, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(1-(3-HYDROXYPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "OZWAHLYELDZVPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN4O3S/c1-12(2)24-21(29)20(15-6-5-7-17(28)10-15)27(16-9-8-13(3)18(23)11-16)22(30)19-14(4)31-26-25-19/h5-12,20,28H,1-4H3,(H,24,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3cccc(O)c3"}, {"compound_id": 3229500, "pref_name": "C.I. PIGMENT RED 23", "inchikey": "SOFRHZUTPGJWAM-CYYJNZCTSA-N", "inchi": "InChI=1S/C24H17N5O7/c1-36-21-10-9-17(29(34)35)13-20(21)26-27-22-18-8-3-2-5-14(18)11-19(23(22)30)24(31)25-15-6-4-7-16(12-15)28(32)33/h2-13,26H,1H3,(H,25,31)/b27-22+", "smiles": "COc1c(N/N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc2cc(ccc2)[N+](=O)[O-])cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3230475, "pref_name": "GCLE", "inchikey": "KFCMZNUGNLCSJQ-NFBKMPQASA-N", "inchi": "InChI=1S/C24H23ClN2O5S/c1-31-18-9-7-16(8-10-18)13-32-24(30)21-17(12-25)14-33-23-20(22(29)27(21)23)26-19(28)11-15-5-3-2-4-6-15/h2-10,20,23H,11-14H2,1H3,(H,26,28)/t20-,23-/m1/s1", "smiles": "COc1ccc(COC(=O)C2=C(CCl)CSC3C(NC(=O)Cc4ccccc4)C(=O)N23)cc1"}, {"compound_id": 3435249, "pref_name": "[[(5AS,8AS,9R)-8-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-5A,6,8A,9-TETRAHYDROISOBENZOFURO[6,5-F][1,3]BENZODIOXOL-5-YLIDENE]AMINO]4-METHYLBENZENESULFONATE", "inchikey": "IPQCGYNDFFKXED-YJWCACKASA-N", "inchi": "InChI=1S/C29H27NO10S/c1-15-5-7-17(8-6-15)41(32,33)40-30-27-19-12-22-21(38-14-39-22)11-18(19)25(26-20(27)13-37-29(26)31)16-9-23(34-2)28(36-4)24(10-16)35-3/h5-12,20,25-26H,13-14H2,1-4H3/b30-27-/t20-,25+,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)\\C(=N/OS(=O)(=O)c4ccc(C)cc4)\\c5cc6OCOc6cc25"}, {"compound_id": 3446230, "pref_name": "3-(4-METHOXYBENZOFURAN-5-YL)-5-PHENYLISOXAZOLE", "inchikey": "LIDVCGVURBDYCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13NO3/c1-20-18-13(7-8-16-14(18)9-10-21-16)15-11-17(22-19-15)12-5-3-2-4-6-12/h2-11H,1H3", "smiles": "COc1c(ccc2occc12)c3cc(on3)c4ccccc4"}, {"compound_id": 3220283, "pref_name": "6-AZACYTOSINE", "inchikey": "SVXNJCYYMRMXNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N4O/c4-2-1-5-7-3(8)6-2/h1H,(H3,4,6,7,8)", "smiles": "Nc1nc(=O)[nH]nc1"}, {"compound_id": 3431080, "pref_name": "TRANS-4-(6-(4-HYDROXYCYCLOHEXYLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE ", "inchikey": "YWGCMNUFSIJDEV-WKILWMFISA-N", "inchi": "InChI=1S/C19H19N5O/c20-11-13-1-3-14(4-2-13)17-12-21-19-10-9-18(23-24(17)19)22-15-5-7-16(25)8-6-15/h1-4,9-10,12,15-16,25H,5-8H2,(H,22,23)/t15-,16-", "smiles": "O[C@@H]1CC[C@H](CC1)Nc2ccc3ncc(c4ccc(cc4)C#N)n3n2"}, {"compound_id": 3220806, "pref_name": "4-IMIDAZOLIDINONE, 5-[(3-ETHYL-2(3H)-BENZOXAZOLYLIDENE)ETHYLIDENE]-1-METHYL-3-(2-PROPENYL)-2-THIOXO-", "inchikey": "NQIIEHSSQQTWHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2S/c1-4-12-21-17(22)14(19(3)18(21)24)10-11-16-20(5-2)13-8-6-7-9-15(13)23-16/h4,6-11H,1,5,12H2,2-3H3/b14-10-,16-11+", "smiles": "CCn1/c(=CC=C2/N(C)C(=S)N(CC=C)C2=O)/oc2ccccc12"}, {"compound_id": 3244067, "pref_name": "2-AMINO-5-[[1-(CARBOXYMETHYLAMINO)-3-[(5,6-DIHYDROXY-2,3-DIHYDRO-1H-INDOL-7-YL)SULFANYL]-1-OXOPROPAN-2-YL]AMINO]-5-OXOPENTANOIC ACID", "inchikey": "JOVSHRUXLSHZEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N4O8S/c19-9(18(29)30)1-2-12(24)22-10(17(28)21-6-13(25)26)7-31-16-14-8(3-4-20-14)5-11(23)15(16)27/h5,9-10,20,23,27H,1-4,6-7,19H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)", "smiles": "C(CC(=NC(CSc1c2c(CCN2)cc(c1O)O)C(=NCC(=O)O)O)O)C(C(=O)O)N"}, {"compound_id": 3252390, "pref_name": "10-UNDECENENITRILE", "inchikey": "NRZJSHMHHFWKBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N/c1-2-3-4-5-6-7-8-9-10-11-12/h2H,1,3-10H2", "smiles": "C=CCCCCCCCCC#N"}, {"compound_id": 2125061, "pref_name": "PROCAINAMIDE HYDROCHLORIDE", "inchikey": "ABTXGJFUQRCPNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N3O.ClH/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17);1H", "smiles": "CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl"}, {"compound_id": 3237141, "pref_name": "N6-(2,4-DINITROPHENYL)-L-LYSINE MONOHYDROCHLORIDE", "inchikey": "OFKKPUNNTZKBSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4O6/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22/h4-5,7,9,14H,1-3,6,13H2,(H,17,18)", "smiles": "[Cl].NC(CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O;[H+].[Cl-].NC(CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O"}, {"compound_id": 3441524, "pref_name": "6-(ETHYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZIN-4(1H)-ONE", "inchikey": "HIDOHWWICPGIKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4OS/c1-2-8-7-10-5-4(3-9-11-5)6(12)13-7/h3H,2H2,1H3,(H2,8,9,10,11)", "smiles": "CCNC1=Nc2[nH]ncc2C(=O)S1"}, {"compound_id": 3453711, "pref_name": "7-(3,5-DICHLOROPYRIDIN-2-YL)-6-METHOXY-N-((R)-3-METHYLBUTAN-2-YL)PYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "CGIUNLBIXCYGTH-SNVBAGLBSA-N", "inchi": "InChI=1S/C18H19Cl2N5O/c1-9(2)10(3)24-15-13(14-12(20)7-11(19)8-23-14)18(26-4)25-17-16(15)21-5-6-22-17/h5-10H,1-4H3,(H,22,24,25)/t10-/m1/s1", "smiles": "COc1nc2nccnc2c(N[C@H](C)C(C)C)c1c3ncc(Cl)cc3Cl"}, {"compound_id": 3445442, "pref_name": "2-HYDROXY-4-(5-METHYL-5H-[1,3]DIOXOLO[4,5-F]INDOL-6-YL)-4-OXOBUT-2-ENOIC ACID", "inchikey": "XKLBSCFZEPUFIU-WZUFQYTHSA-N", "inchi": "InChI=1S/C14H11NO6/c1-15-8-4-13-12(20-6-21-13)3-7(8)2-9(15)10(16)5-11(17)14(18)19/h2-5,17H,6H2,1H3,(H,18,19)/b11-5-", "smiles": "Cn1c(cc2cc3OCOc3cc12)C(=O)\\C=C(/O)\\C(=O)O"}, {"compound_id": 3256821, "pref_name": "THIAZOLE, 2-AMINO-5-(P-NITROPHENYLSULFONYL)-", "inchikey": "GKTKCGAOXFHFTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N3O4S2/c10-9-11-5-8(17-9)18(15,16)7-3-1-6(2-4-7)12(13)14/h1-5H,(H2,10,11)", "smiles": "Nc1ncc(s1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3228566, "pref_name": "DECHLOROETHYL CYCLOPHOSPHAMIDE", "inchikey": "DZKGMGPLDJOVCX-LLVKDONJSA-N", "inchi": "InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9)/t11-/m1/s1", "smiles": "C1CN[P@](=O)(NCCCl)OC1"}, {"compound_id": 3214291, "pref_name": "2-ANTHRACENECARBOXAMIDE, 1-AMINO-N-(3-BROMO-9,10-DIHYDRO-9,10-DIOXO-2-ANTHRACENYL)-9,10-DIHYDRO-9,10-DIOXO-", "inchikey": "CNBMPLAEVDUBAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H15BrN2O5/c30-21-11-19-20(27(35)14-6-2-1-5-13(14)26(19)34)12-22(21)32-29(37)18-10-9-17-23(24(18)31)28(36)16-8-4-3-7-15(16)25(17)33/h1-12H,31H2,(H,32,37)", "smiles": "Nc1c(ccc2c1C(=O)c1c(cccc1)C2=O)C(=O)Nc1c(Br)cc2C(=O)c3c(cccc3)C(=O)c2c1"}, {"compound_id": 3460014, "pref_name": "(2Z,4Z)-N-BENZYL-8-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "VFDAALJAYVFERH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4S/c1-13-7-8-17-15(9-13)10-16-12-21-23-19(24-18(16)22-17)20-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,23)", "smiles": "Cc1ccc2nc3SC(=NN=Cc3cc2c1)NCc4ccccc4"}, {"compound_id": 3246549, "pref_name": "N-(4-BROMO-2-ETHYL-PHENYL)-ACETAMIDE", "inchikey": "OMNWZCYGIXXMPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12BrNO/c1-3-8-6-9(11)4-5-10(8)12-7(2)13/h4-6H,3H2,1-2H3,(H,12,13)", "smiles": "CCc1cc(Br)ccc1NC(C)=O"}, {"compound_id": 3232110, "pref_name": "4-TERT-PENTYLCYCLOHEXYL ACETATE", "inchikey": "NOFDWXVEAPTHCT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-5-13(3,4)11-6-8-12(9-7-11)15-10(2)14/h11-12H,5-9H2,1-4H3", "smiles": "O=C(OC1CCC(CC1)C(C)(C)CC)C"}, {"compound_id": 3210699, "pref_name": "1,2,4,5-TETRAFLUOROBENZENE", "inchikey": "SDXUIOOHCIQXRP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2F4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H", "smiles": "FC=1C=C(F)C(F)=CC1F"}, {"compound_id": 3449495, "pref_name": "(S)-1-(3-BROMOPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "DQVFNBCCJWNBFY-NSHDSACASA-N", "inchi": "InChI=1S/C15H15BrN2O/c1-11(12-6-3-2-4-7-12)17-15(19)18-14-9-5-8-13(16)10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cccc(Br)c1)c2ccccc2"}, {"compound_id": 3247979, "pref_name": "[5-CHLORO-2-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL] 2-FLUOROPHENYL KETONE", "inchikey": "VGNVFAXJHFXDAT-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10ClF4NO/c16-9-5-6-13(21-8-15(18,19)20)11(7-9)14(22)10-3-1-2-4-12(10)17/h1-7,21H,8H2", "smiles": "O=C(C=1C=CC=CC1F)C2=CC(Cl)=CC=C2NCC(F)(F)F"}, {"compound_id": 3198259, "pref_name": "1-[2-[[4-[(2-CYANO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL]PYRIDINIUM CHLORIDE", "inchikey": "MFBCTBZUVCLGMM-UHFFFAOYSA-M", "inchi": "InChI=1/C22H21N6O2.ClH/c1-2-27(15-14-26-12-4-3-5-13-26)20-8-6-19(7-9-20)24-25-22-11-10-21(28(29)30)16-18(22)17-23;/h3-13,16H,2,14-15H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].N#CC1=CC(=CC=C1N=NC2=CC=C(C=C2)N(CC)CC[N+]=3C=CC=CC3)[N+](=O)[O-]"}, {"compound_id": 3450544, "pref_name": "METHYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-3-METHYLBUTANOATE", "inchikey": "LHUTUUXZZUKTSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N4O5S/c1-6-16(7-2)13(19)17-8-14-12(15-17)23(20,21)10(9(3)4)11(18)22-5/h8-10H,6-7H2,1-5H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(C(C)C)C(=O)OC"}, {"compound_id": 3203326, "pref_name": "P-FLUORO-ALPHA-METHYLBENZENEETHANAMINE", "inchikey": "DGXWNDGLEOIEGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12FN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3", "smiles": "CC(N)Cc1ccc(F)cc1"}, {"compound_id": 3438135, "pref_name": "5-PHENYL-12-(PYRROLIDIN-1-YL)-2-[(PIPERIDIN-1-YL)METHYL]-1,2,5,6,8,9,10,11,12,12A-DECAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPINE-1,6-DIONE", "inchikey": "NXBUYBVPIBYYQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N6O2/c34-26-23-24-22(30-16-9-10-17-30)13-5-8-18-32(24)27(35)33(21-11-3-1-4-12-21)25(23)28-19-31(26)20-29-14-6-2-7-15-29/h1,3-4,11-12,19,22,24H,2,5-10,13-18,20H2", "smiles": "O=C1N2CCCCC(C2C3=C(N=CN(CN4CCCCC4)C3=O)N1c5ccccc5)N6CCCC6"}, {"compound_id": 3241914, "pref_name": "ETHYL 2-METHYL-4-OXO-4H-PYRAN-3-YL CARBONATE", "inchikey": "DQZXNGSIZXPSOD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O5/c1-3-12-9(11)14-8-6(2)13-5-4-7(8)10/h4-5H,3H2,1-2H3", "smiles": "O=C(OC=1C(=O)C=COC1C)OCC"}, {"compound_id": 3458999, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-((R)-2-MERCAPTO-4-METHYLPENTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "VSWMKFWTWGIJGV-OZAIVSQSSA-N", "inchi": "InChI=1S/C27H34N2O4S/c1-18(2)16-23(34)24(30)29-27(14-6-7-15-27)26(33)28-22(25(31)32)17-19-10-12-21(13-11-19)20-8-4-3-5-9-20/h3-5,8-13,18,22-23,34H,6-7,14-17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t22?,23-/m1/s1", "smiles": "CC(C)C[C@@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 3456537, "pref_name": "ETHYL 5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "XIABRRSOFYFDSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N6O7S/c1-4-26-11(20)7-6-14-18-10(7)27(22,23)19-13(21)17-12-15-8(24-2)5-9(16-12)25-3/h5-6H,4H2,1-3H3,(H,14,18)(H2,15,16,17,19,21)", "smiles": "CCOC(=O)c1cn[nH]c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3234708, "pref_name": "5-AZACYTIDINE", "inchikey": "NMUSYJAQQFHJEW-KVTDHHQDSA-N", "inchi": "InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1", "smiles": "Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1"}, {"compound_id": 2125476, "pref_name": "TOBRAMYCIN", "inchikey": "NLVFBUXFDBBNBW-PBSUHMDJSA-N", "inchi": "InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1", "smiles": "NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O"}, {"compound_id": 3195795, "pref_name": "2-(2,4,5,7-TETRABROMO-3,6-DIHYDROXY-9H-XANTHEN-9-YL)BENZOIC ACID", "inchikey": "XAWMDMJHGFRFOV-UHFFFAOYSA-N", "inchi": "InChI=1/C20H10Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,13,25-26H,(H,27,28)", "smiles": "OC(=O)c1ccccc1C2c3cc(Br)c(O)c(Br)c3Oc4c(Br)c(O)c(Br)cc24"}, {"compound_id": 3254708, "pref_name": "3,5-DIMETHOXYBENZOYL CHLORIDE", "inchikey": "FTHPLWDYWAKYCY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9ClO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3", "smiles": "O=C(Cl)C=1C=C(OC)C=C(OC)C1"}, {"compound_id": 3225811, "pref_name": "2'-O-METHYLGUANOSINE", "inchikey": "OVYNGSFVYRPRCG-KQYNXXCUSA-N", "inchi": "InChI=1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1", "smiles": "O=C3/N=C(/N)Nc1c3ncn1C2OC(C(O)C2OC)CO"}, {"compound_id": 3441161, "pref_name": "6-METHYL-2-(THIOPHEN-2-YL)CHROMAN-4-ONE", "inchikey": "CLFCQBHEHAQFHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2S/c1-9-4-5-12-10(7-9)11(15)8-13(16-12)14-3-2-6-17-14/h2-7,13H,8H2,1H3", "smiles": "Cc1ccc2OC(CC(=O)c2c1)c3cccs3"}, {"compound_id": 3233147, "pref_name": "HEPTYL METHACRYLATE", "inchikey": "MDNFYIAABKQDML-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h2,4-9H2,1,3H3", "smiles": "CCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3218305, "pref_name": "ETHYLCYCLOPENTANE", "inchikey": "IFTRQJLVEBNKJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14/c1-2-7-5-3-4-6-7/h7H,2-6H2,1H3", "smiles": "CCC1CCCC1"}, {"compound_id": 3438666, "pref_name": "(Z)-3-PHENYL-5-((1,3-DIPHENYL-1H-PYRAZOL-4-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "NOXCCADXURYBLP-JWGURIENSA-N", "inchi": "InChI=1S/C25H17N3O2S/c29-24-22(31-25(30)28(24)21-14-8-3-9-15-21)16-19-17-27(20-12-6-2-7-13-20)26-23(19)18-10-4-1-5-11-18/h1-17H/b22-16-", "smiles": "O=C1S\\C(=C/c2cn(nc2c3ccccc3)c4ccccc4)\\C(=O)N1c5ccccc5"}, {"compound_id": 3225353, "pref_name": "3-METHYLENEPENTANE-1,5-DIOL", "inchikey": "JUJHZOVDCJJUJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-6(2-4-7)3-5-8/h7-8H,1-5H2", "smiles": "OCCC(=C)CCO"}, {"compound_id": 2324714, "pref_name": "ETRUMADENANT", "inchikey": "BUXIAWLTBSXYSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28)", "smiles": "Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1"}, {"compound_id": 2124374, "pref_name": "ISOFLURANE", "inchikey": "PIWKPBJCKXDKJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H", "smiles": "FC(F)OC(Cl)C(F)(F)F"}, {"compound_id": 3218583, "pref_name": "[MDHA-GSH7]MC-YR", "inchikey": "CKZRRTHAVWEPNI-ZXQDSRFFSA-N", "inchi": "InChI=1S/C62H89N13O19S/c1-32(26-33(2)47(94-7)28-37-12-9-8-10-13-37)15-21-41-34(3)52(81)72-43(60(90)91)22-24-49(78)75(6)46(31-95-30-45(55(84)67-29-50(79)80)69-48(77)23-20-40(63)59(88)89)58(87)68-36(5)54(83)73-44(27-38-16-18-39(76)19-17-38)57(86)74-51(61(92)93)35(4)53(82)71-42(56(85)70-41)14-11-25-66-62(64)65/h8-10,12-13,15-19,21,26,33-36,40-47,51,76H,11,14,20,22-25,27-31,63H2,1-7H3,(H,67,84)(H,68,87)(H,69,77)(H,70,85)(H,71,82)(H,72,81)(H,73,83)(H,74,86)(H,79,80)(H,88,89)(H,90,91)(H,92,93)(H4,64,65,66)/b21-15+,32-26+/t33-,34-,35-,36+,40-,41-,42-,43+,44-,45-,46?,47-,51+/m0/s1", "smiles": "O=C(N(C1([H])CSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@H](N)C(O)=O)=O)C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](NC([C@@H](C)NC1=O)=O)CC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3427262, "pref_name": "8-{2-[4-(2,5-DICHLORO-PHENYL)-PIPERAZIN-1-YL]-1-METHYL-ETHYL}-8-AZA-SPIRO[4.5]DECANE-7,9-DIONE ", "inchikey": "RPADCEVSPXUEKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29Cl2N3O2/c1-16(27-20(28)13-22(14-21(27)29)6-2-3-7-22)15-25-8-10-26(11-9-25)19-12-17(23)4-5-18(19)24/h4-5,12,16H,2-3,6-11,13-15H2,1H3", "smiles": "CC(CN1CCN(CC1)c2cc(Cl)ccc2Cl)N3C(=O)CC4(CCCC4)CC3=O"}, {"compound_id": 3244120, "pref_name": "DISODIUM 4,4'-[(9,10-DIHYDRO-4,8-DIHYDROXY-9,10-DIOXO-1,5-ANTHRYLENE)DIIMINO]BIS[TOLUENE-3-SULPHONATE]", "inchikey": "LSOBEVFVUSIMGA-UHFFFAOYSA-L", "inchi": "InChI=1/C28H22N2O10S2.2Na/c1-13-3-5-15(21(11-13)41(35,36)37)29-17-7-9-19(31)25-23(17)27(33)26-20(32)10-8-18(24(26)28(25)34)30-16-6-4-14(2)12-22(16)42(38,39)40;;/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/rC28H20N2Na2O10S2/c1-13-3-5-15(21(11-13)43(37,38)41-31)29-17-7-9-19(33)25-23(17)27(35)26-20(34)10-8-18(24(26)28(25)36)30-16-6-4-14(2)12-22(16)44(39,40)42-32/h3-12,29-30,33-34H,1-2H3", "smiles": "Cc1ccc(Nc2ccc(O)c3C(=O)c4c(Nc5ccc(C)cc5S(=O)(=O)O[Na])ccc(O)c4C(=O)c23)c(c1)S(=O)(=O)O[Na]"}, {"compound_id": 3210442, "pref_name": "HC YELLOW 7", "inchikey": "YSVKKVUAUKQDBY-VXPUYCOJSA-N", "inchi": "InChI=1S/C17H22N4O2/c1-13-12-16(21(8-10-22)9-11-23)6-7-17(13)20-19-15-4-2-14(18)3-5-15/h2-7,12,22-23H,8-11,18H2,1H3", "smiles": "Cc1cc(ccc1N=Nc2ccc(N)cc2)N(CCO)CCO"}, {"compound_id": 2124922, "pref_name": "PENBUTOLOL SULFATE", "inchikey": "FEDSNBHHWZEYTP-ZFQYHYQMSA-N", "inchi": "InChI=1S/2C18H29NO2.H2O4S/c2*1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;1-5(2,3)4/h2*6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;(H2,1,2,3,4)/t2*15-;/m00./s1", "smiles": "CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.O=S(=O)(O)O"}, {"compound_id": 3194318, "pref_name": "2,3-DIMETHYLHEX-2-ENE", "inchikey": "RGYAVZGBAJFMIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-5-6-8(4)7(2)3/h5-6H2,1-4H3", "smiles": "CCCC(=C(C)C)C"}, {"compound_id": 3230243, "pref_name": "ACETIC ACID, CYANO-, HEXYL ESTER", "inchikey": "PWKKBTPSCGLYBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO2/c1-2-3-4-5-8-12-9(11)6-7-10/h2-6,8H2,1H3", "smiles": "CCCCCCOC(=O)CC#N"}, {"compound_id": 3221494, "pref_name": "1H-PYRROLE-2,5-DIONE, 1,1'-[1,2-ETHANEDIYLBIS(THIO-2,1-PHENYLENE)]BIS-", "inchikey": "IMRULEJVIHQQKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N2O4S2/c25-19-9-10-20(26)23(19)15-5-1-3-7-17(15)29-13-14-30-18-8-4-2-6-16(18)24-21(27)11-12-22(24)28/h1-12H,13-14H2", "smiles": "O=C1C=CC(=O)N1c1c(SCCSc2c(cccc2)N2C(=O)C=CC2=O)cccc1"}, {"compound_id": 3433574, "pref_name": "3-(2,5-DIMETHYLPHENYLIMINO)-9-OXA-4-THIA-1,2-DIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "QKTOYPUIIILTPB-BZZOAKBMSA-N", "inchi": "InChI=1S/C24H35N3O2S/c1-19-13-14-20(2)21(18-19)25-23-26-27-24(30-23)15-10-8-6-4-3-5-7-9-12-22(28)29-17-11-16-24/h13-14,18H,3-12,15-17H2,1-2H3/b25-23-", "smiles": "Cc1ccc(C)c(c1)\\N=C\\2/SC3(CCCCCCCCCCC(=O)OCCC3)N=N2"}, {"compound_id": 3259232, "pref_name": "SR 57227A", "inchikey": "WPVVMKYQOMJPIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClN3/c11-9-2-1-3-10(13-9)14-6-4-8(12)5-7-14/h1-3,8H,4-7,12H2", "smiles": "[H+].[Cl-].NC1CCN(CC1)c2cccc(Cl)n2"}, {"compound_id": 3223984, "pref_name": "C16 ALCOHOL, PREDOMINATELY LINEAR 28 EO", "inchikey": "LRFFDGXOGYJTPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C72H146O29/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-74-19-21-76-23-25-78-27-29-80-31-33-82-35-37-84-39-41-86-43-45-88-47-49-90-51-53-92-55-57-94-59-61-96-63-65-98-67-69-100-71-72-101-70-68-99-66-64-97-62-60-95-58-56-93-54-52-91-50-48-89-46-44-87-42-40-85-38-36-83-34-32-81-30-28-79-26-24-77-22-20-75-18-16-73/h73H,2-72H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3211479, "pref_name": "AMINES, TALLOW, 4+1 EO (R=CH3)", "inchikey": "ROGKUKLCUIDDQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H25NO5/c1-12(2-4-13)3-6-15-8-10-17-11-9-16-7-5-14/h13-14H,2-11H2,1H3", "smiles": "OCCN(C)CCOCCOCCOCCO"}, {"compound_id": 3195504, "pref_name": "3-DECEN-2-ONE", "inchikey": "JRPDANVNRUIUAB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h8-9H,3-7H2,1-2H3", "smiles": "O=C(C=CCCCCCC)C"}, {"compound_id": 3248136, "pref_name": "2,4-DINITROBENZENEDIAZONIUM SULPHATE (2:1)", "inchikey": "LQTWAYRVPSCETI-UHFFFAOYSA-L", "inchi": "InChI=1/2C6H3N4O4.H2O4S/c2*7-8-5-2-1-4(9(11)12)3-6(5)10(13)14;1-5(2,3)4/h2*1-3H;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "N#[N+]C1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-].N#[N+]C1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-].O=S(=O)([O-])[O-]"}, {"compound_id": 3435550, "pref_name": "ARAHYPIN-3", "inchikey": "QFIKMUVYLPGODI-ONEGZZNKSA-N", "inchi": "InChI=1S/C19H22O5/c1-19(2,24)18(23)11-15-16(21)9-13(10-17(15)22)4-3-12-5-7-14(20)8-6-12/h3-10,18,20-24H,11H2,1-2H3/b4-3+", "smiles": "CC(C)(O)C(O)Cc1c(O)cc(\\C=C\\c2ccc(O)cc2)cc1O"}, {"compound_id": 3448423, "pref_name": "BUT-2-ENYL N-DIPHENYLPHOSPHORYL-P,P-DIPHENYLPHOSPHINIMIDOTHIOATE", "inchikey": "WVFMEOPDRNSGKW-NSCUHMNNSA-N", "inchi": "InChI=1S/C28H27NOP2S/c1-2-3-24-33-32(27-20-12-6-13-21-27,28-22-14-7-15-23-28)29-31(30,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h2-23H,24H2,1H3/b3-2+", "smiles": "C\\C=C\\CSP(=NP(=O)(c1ccccc1)c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3439458, "pref_name": "6,8-DIBROMO-2-(4-CHLOROPHENYL)-2,3-DIHYDROQUINOLIN-4(1H)-ONE", "inchikey": "KZKSAHJDZWTMDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Br2ClNO/c16-9-5-11-14(20)7-13(19-15(11)12(17)6-9)8-1-3-10(18)4-2-8/h1-6,13,19H,7H2", "smiles": "Clc1ccc(cc1)C2CC(=O)c3cc(Br)cc(Br)c3N2"}, {"compound_id": 3207177, "pref_name": "TRIMETHYLOLPROPANE TRIS(2-METHYL-1-AZIRIDINEPROPIONATE)", "inchikey": "YKEGOEUSKXVSPN-UHFFFAOYNA-N", "inchi": "InChI=1S/C24H41N3O6/c1-5-24(15-31-21(28)6-9-25-12-18(25)2,16-32-22(29)7-10-26-13-19(26)3)17-33-23(30)8-11-27-14-20(27)4/h18-20H,5-17H2,1-4H3", "smiles": "CCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C"}, {"compound_id": 3450213, "pref_name": "(S)-1-(2,4-DICHLOROPHENYL)-3-(1-PHENYLETHYL)UREA", "inchikey": "MSMCTZPZAHOUAR-JTQLQIEISA-N", "inchi": "InChI=1S/C15H14Cl2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-14-8-7-12(16)9-13(14)17/h2-10H,1H3,(H2,18,19,20)/t10-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccc(Cl)cc1Cl)c2ccccc2"}, {"compound_id": 2126790, "pref_name": "FRUCTOSE", "inchikey": "RFSUNEUAIZKAJO-ARQDHWQXSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1", "smiles": "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O"}, {"compound_id": 3445718, "pref_name": "3-(4-(2-(5-CYCLOHEXYL-1,2,4-OXADIAZOL-3-YL)ETHOXY)PHENYL)-2-ISOPROPOXYPROPANOIC ACID", "inchikey": "YNVVLCIEAUHFQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2O5/c1-15(2)28-19(22(25)26)14-16-8-10-18(11-9-16)27-13-12-20-23-21(29-24-20)17-6-4-3-5-7-17/h8-11,15,17,19H,3-7,12-14H2,1-2H3,(H,25,26)", "smiles": "CC(C)OC(Cc1ccc(OCCc2noc(n2)C3CCCCC3)cc1)C(=O)O"}, {"compound_id": 3219512, "pref_name": "6:3 FLUOROTELOMER CARBOXYLIC ACID", "inchikey": "AAEJJSZYNKXKSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5F13O2/c10-4(11,2-1-3(23)24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2,(H,23,24)", "smiles": "C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O"}, {"compound_id": 3450147, "pref_name": "1-(2-BUTOXYETHOXY)-4-(2-ETHYLBUTYL)BENZENE", "inchikey": "CQNYJHGGJQCAED-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O2/c1-4-7-12-19-13-14-20-18-10-8-17(9-11-18)15-16(5-2)6-3/h8-11,16H,4-7,12-15H2,1-3H3", "smiles": "CCCCOCCOc1ccc(CC(CC)CC)cc1"}, {"compound_id": 3457621, "pref_name": "2-(4-(3-((5-PHENYL-1,3,4-OXADIAZOL-2-YL)THIO)PROPYL)PIPERAZIN-1-YL)BENZO[D]OXAZOLE", "inchikey": "MHSVGMVTLFUKJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O2S/c1-2-7-17(8-3-1)20-24-25-22(29-20)30-16-6-11-26-12-14-27(15-13-26)21-23-18-9-4-5-10-19(18)28-21/h1-5,7-10H,6,11-16H2", "smiles": "C(CSc1oc(nn1)c2ccccc2)CN3CCN(CC3)c4oc5ccccc5n4"}, {"compound_id": 3454167, "pref_name": "N-((6-BUTYLPYRIDIN-3-YL)METHYL)-4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "FRLJNJCFXAPGIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O/c1-4-6-7-13-9-8-12(10-19-13)11-20-17(23)16-15(18)14(5-2)21-22(16)3/h8-10H,4-7,11H2,1-3H3,(H,20,23)", "smiles": "CCCCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cn1"}, {"compound_id": 3198360, "pref_name": "17-HETE", "inchikey": "OPPIPPRXLIDJKN-JPURVOHMSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-", "smiles": "CCCC(C/C=CC/C=CC/C=CC/C=CCCCC(=O)O)O"}, {"compound_id": 3253014, "pref_name": "BENZO[H]QUINOLINE", "inchikey": "WZJYKHNJTSNBHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H", "smiles": "c1ccc2c(ccc3c2nccc3)c1"}, {"compound_id": 3449562, "pref_name": "1-(4-BROMOPHENYL)-3-(5-CHLOROBENZIMIDAZOL-2-YL)ACYLUREA", "inchikey": "UODZMLCMYGWWGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrClN4O2/c16-8-1-4-10(5-2-8)18-15(23)21-14(22)13-19-11-6-3-9(17)7-12(11)20-13/h1-7H,(H,19,20)(H2,18,21,22,23)", "smiles": "Clc1ccc2[nH]c(nc2c1)C(=O)NC(=O)Nc3ccc(Br)cc3"}, {"compound_id": 3460149, "pref_name": "1-AMINO-3-[2-(4-FLUOROPHENOXY)-6-METHOXYQUINOLIN-3-YL]PYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "FMIOSMXMDNMGGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H17FN6O2/c1-37-19-10-11-23-16(12-19)13-20(29(35-23)38-18-8-6-17(30)7-9-18)26-21(14-31)27(33)36-25-5-3-2-4-24(25)34-28(36)22(26)15-32/h2-13H,33H2,1H3", "smiles": "COc1ccc2nc(Oc3ccc(F)cc3)c(cc2c1)c4c(C#N)c(N)n5c6ccccc6nc5c4C#N"}, {"compound_id": 3252680, "pref_name": "O-MUSTARD: BIS(2-CHLOROETHYLTHIOETHYL)ETHER", "inchikey": "FWVCSXWHVOOTFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16Cl2OS2/c9-1-5-12-7-3-11-4-8-13-6-2-10/h1-8H2", "smiles": "ClCCSCCOCCSCCCl"}, {"compound_id": 3450640, "pref_name": "OLEAN-12-ENE-28-CARBOXY-3BETA-HEXADECANOATE", "inchikey": "WAESUNHGNAUFBW-SWSFNTIQSA-N", "inchi": "InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-26-27-43(6)36(42(38,4)5)25-28-45(8)37(43)24-23-34-35-33-41(2,3)29-31-46(35,40(48)49)32-30-44(34,45)7/h23,35-38H,9-22,24-33H2,1-8H3,(H,48,49)/t35-,36-,37+,38-,43-,44+,45+,46-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]34C)C(=O)O)C1(C)C"}, {"compound_id": 3200907, "pref_name": "ETHYL 3-(2,6-DIMETHYLHEPT-5-ENYL)OXIRANE-2-CARBOXYLATE", "inchikey": "KDBDUDZPUPAHKY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O3/c1-5-16-14(15)13-12(17-13)9-11(4)8-6-7-10(2)3/h7,11-13H,5-6,8-9H2,1-4H3", "smiles": "O=C(OCC)C1OC1CC(C)CCC=C(C)C"}, {"compound_id": 2125263, "pref_name": "SODIUM NITRITE", "inchikey": "LPXPTNMVRIOKMN-UHFFFAOYSA-M", "inchi": "InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1", "smiles": "O=N[O-].[Na+]"}, {"compound_id": 2320182, "pref_name": "EVT-101", "inchikey": "BOVUHBFXPNLTKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3", "smiles": "Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1"}, {"compound_id": 3258033, "pref_name": "BUTYL DIHYDROGEN BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "GCDUOFOLOZOBSV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14O6/c1-2-3-6-19-13(18)9-5-4-8(11(14)15)7-10(9)12(16)17/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H,16,17)", "smiles": "O=C(O)C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)O"}, {"compound_id": 3207046, "pref_name": "1-HEPTANESULFONYL CHLORIDE, 3,3,4,4,5,5,6,6,7,7,7-UNDECAFLUORO-", "inchikey": "IHLPCLQHYYNLIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClF11O2S/c8-22(20,21)2-1-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)19/h1-2H2", "smiles": "C([S](Cl)(=O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3252425, "pref_name": "1-(5-BROMO-7-ETHYL-2-BENZOFURYL)ETHAN-1-ONE", "inchikey": "PPNZFWQOMJVVJT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11BrO2/c1-3-8-4-10(13)5-9-6-11(7(2)14)15-12(8)9/h4-6H,3H2,1-2H3", "smiles": "O=C(C=1OC2=C(C=C(Br)C=C2CC)C1)C"}, {"compound_id": 3217762, "pref_name": "N-((4-PHENYLPIPERIDIN-4-YL)METHYL)PROPIONAMIDE", "inchikey": "IEYZMSATIKDYOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O/c1-2-14(18)17-12-15(8-10-16-11-9-15)13-6-4-3-5-7-13/h3-7,16H,2,8-12H2,1H3,(H,17,18)", "smiles": "CCC(=O)NCC1(CCNCC1)c1ccccc1"}, {"compound_id": 3460652, "pref_name": "3-(4-CHLOROPHENYL)-1H-ISOCHROMENE-1-THIONE", "inchikey": "AXJHXSINKKEXCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClOS/c16-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)15(18)17-14/h1-9H", "smiles": "Clc1ccc(cc1)C2=Cc3ccccc3C(=S)O2"}, {"compound_id": 3211212, "pref_name": "DAVASAICIN", "inchikey": "VVMIHZHLNJMAQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2O3/c1-16-6-7-18(13-17(16)2)5-4-11-24-22(25)15-19-8-9-20(27-12-10-23)21(14-19)26-3/h6-9,13-14H,4-5,10-12,15,23H2,1-3H3,(H,24,25)", "smiles": "COc1cc(CC(=O)NCCCc2ccc(C)c(C)c2)ccc1OCCN"}, {"compound_id": 3234589, "pref_name": "2-BROMO-1-ETHYLPYRIDINIUM TETRAFLUOROBORATE", "inchikey": "YJDXVQLBIAJTHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9BrN/c1-2-9-6-4-3-5-7(9)8/h3-6H,2H2,1H3/q+1", "smiles": "F[B-](F)(F)F.CC[n+]1ccccc1Br"}, {"compound_id": 3251073, "pref_name": "3,4-DIHYDRO-6,7-DIMETHOXY-2-METHYLISOQUINOLINIUM CHLORIDE", "inchikey": "SNESGMZASZVGNN-UHFFFAOYSA-M", "inchi": "InChI=1/C12H16NO2.ClH/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13;/h6-8H,4-5H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].O(C1=CC=2C=[N+](C)CCC2C=C1OC)C"}, {"compound_id": 3437812, "pref_name": "DIISOPROPYL 2,6-DIMETHYL-4-(2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "LQXPMDUUHMHMLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N4O4S/c1-14(2)32-23(30)20-16(5)27-17(6)21(24(31)33-15(3)4)22(20)19-13-26-25(34-7)29(19)28-18-11-9-8-10-12-18/h8-15,22,27-28H,1-7H3", "smiles": "CSc1ncc(C2C(=C(C)NC(=C2C(=O)OC(C)C)C)C(=O)OC(C)C)n1Nc3ccccc3"}, {"compound_id": 3454673, "pref_name": "(E)-2-(2-((4-FLUOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "DLOAAWFUQNTYCC-CAPFRKAQSA-N", "inchi": "InChI=1S/C17H17FN2O3/c1-19-17(21)16(20-22-2)15-6-4-3-5-12(15)11-23-14-9-7-13(18)8-10-14/h3-10H,11H2,1-2H3,(H,19,21)/b20-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(F)cc2"}, {"compound_id": 3221616, "pref_name": "BETA-PINENE", "inchikey": "WTARULDDTDQWMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3", "smiles": "CC1(C)C2CC1C(=C)CC2"}, {"compound_id": 3261426, "pref_name": "[1,1'-BIPHENYL]-2,2'-DICARBOXYLIC ACID", "inchikey": "GWZCCUDJHOGOSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1ccccc1c1c(cccc1)C(=O)O"}, {"compound_id": 3248704, "pref_name": "1-[1(OR 4)-METHYL-4(OR 1)-(1-METHYLETHYL)BICYCLO[2.2.2]OCT-5-EN-2-YL]ETHAN-1-ONE", "inchikey": "FPUZVGQCOIRCIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-10(2)14-7-5-13(4,6-8-14)12(9-14)11(3)15/h5,7,10,12H,6,8-9H2,1-4H3", "smiles": "CC(C)C12CCC(C)(C=C1)C(C2)C(C)=O"}, {"compound_id": 3259315, "pref_name": "1,1-DICHLORO-2-BUTANONE", "inchikey": "SNWBFNJXVNSVKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl2O/c1-2-3(7)4(5)6/h4H,2H2,1H3", "smiles": "CCC(=O)C(Cl)Cl"}, {"compound_id": 3215758, "pref_name": "2,2',4,4',6,6'-HEXABROMODIPHENYL ETHER", "inchikey": "HRSCBOSGEKXXSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6O/c13-5-1-7(15)11(8(16)2-5)19-12-9(17)3-6(14)4-10(12)18/h1-4H", "smiles": "BrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C1"}, {"compound_id": 3197202, "pref_name": "DIPHENYL(PYRROLIDIN-3-YL)ACETONITRILE", "inchikey": "AQQVYYRHEMSRRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2/c19-14-18(17-11-12-20-13-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,20H,11-13H2", "smiles": "N#CC(C1CCNC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3247913, "pref_name": "4-METHYLPHENYL HEPTANOATE", "inchikey": "AGWLNVFDVVPLDL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O2/c1-3-4-5-6-7-14(15)16-13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3", "smiles": "O=C(OC1=CC=C(C=C1)C)CCCCCC"}, {"compound_id": 3203729, "pref_name": "AMINES, TALLOW, 7+6 EO (R=H)", "inchikey": "UENSAVLVFSFDDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H55NO13/c28-3-7-32-11-15-36-19-23-38-21-17-34-13-9-30-5-1-27-2-6-31-10-14-35-18-22-39-25-26-40-24-20-37-16-12-33-8-4-29/h27-29H,1-26H2", "smiles": "OCCOCCOCCOCCOCCOCCNCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3200206, "pref_name": "AMINOMETHANETRICARBONITRILE", "inchikey": "QFWLDOKFOKXQTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2N4/c5-1-4(8,2-6)3-7/h8H2", "smiles": "NC(C#N)(C#N)C#N"}, {"compound_id": 3253461, "pref_name": "TETRAPOTASSIUM PYROPHOSPHATE", "inchikey": "RYCLIXPGLDDLTM-UHFFFAOYSA-J", "inchi": "InChI=1/4K.H4O7P2/c;;;;1-8(2,3)7-9(4,5)6/h;;;;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4", "smiles": "[K+].[K+].[K+].[K+].[O-]P(=O)([O-])OP(=O)([O-])[O-]"}, {"compound_id": 3237030, "pref_name": "2-ACETAMIDO-4-O-(2-ACETAMIDO-2-DEOXY-\u00df-D-GLUCOPYRANOSYL)-2-DEOXY-A-D-GLUCOSE 1,3,3',4',6,6'-HEXAACETATE", "inchikey": "JUYKRZRMNHWQCD-UHFFFAOYSA-N", "inchi": "InChI=1/C28H40N2O17/c1-11(31)29-21-26(43-17(7)37)24(20(10-40-14(4)34)45-27(21)44-18(8)38)47-28-22(30-12(2)32)25(42-16(6)36)23(41-15(5)35)19(46-28)9-39-13(3)33/h19-28H,9-10H2,1-8H3,(H,29,31)(H,30,32)", "smiles": "O=C(OCC1OC(OC2C(OC(OC(=O)C)C(NC(=O)C)C2OC(=O)C)COC(=O)C)C(NC(=O)C)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3226714, "pref_name": "1,5-DIAZABICYCLO(4.3.0)NON-5-ENE", "inchikey": "SGUVLZREKBPKCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2", "smiles": "C1CN2CCCN=C2C1"}, {"compound_id": 3212485, "pref_name": "4-HYDROXYMEPHOBARBITAL", "inchikey": "ARGUVULFWSAUDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O4/c1-3-13(8-4-6-9(16)7-5-8)10(17)14-12(19)15(2)11(13)18/h4-7,16H,3H2,1-2H3,(H,14,17,19)", "smiles": "CCC1(c2ccc(cc2)O)C(=NC(=O)N(C)C1=O)O"}, {"compound_id": 3245121, "pref_name": "BENZENE, 1,4-DICHLORO-2-METHYL-", "inchikey": "KFAKZJUYBOYVKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3", "smiles": "Cc1c(Cl)ccc(Cl)c1"}, {"compound_id": 3427849, "pref_name": "2,4-DIHYDROXYBENZOIC ACID", "inchikey": "UIAFKZKHHVMJGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)", "smiles": "OC(=O)c1ccc(O)cc1O"}, {"compound_id": 3232052, "pref_name": "ETHYLNAPHTHALENESULPHONIC ACID", "inchikey": "JCRMBLKUFLUWPU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O3S/c1-2-9-7-8-10-5-3-4-6-11(10)12(9)16(13,14)15/h3-8H,2H2,1H3,(H,13,14,15)", "smiles": "O=S(=O)(O)C=1C=2C=CC=CC2C=CC1CC"}, {"compound_id": 3257254, "pref_name": "1-(4-FLUOROPHENYL)-4-[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]BUTAN-1-OL", "inchikey": "LVXYAFNPMXCRJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10,18,24H,3-4,11-15H2", "smiles": "Fc1ccc(cc1)C(O)CCCN3CCN(c2ncccc2)CC3"}, {"compound_id": 3225394, "pref_name": "4-(DODECAN-4-YL)BENZENE-1-SULFONIC ACID", "inchikey": "YNJLGQRDQAQAHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O3S/c1-3-5-6-7-8-9-11-16(10-4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCC)CCCCCCCC"}, {"compound_id": 3222226, "pref_name": "BENZYL OCTANOATE", "inchikey": "MWQWCHLIPMDVLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-2-3-4-5-9-12-15(16)17-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3", "smiles": "CCCCCCCC(=O)OCc1ccccc1"}, {"compound_id": 3258260, "pref_name": "HEXADECAMETHYLHEPTASILOXANE", "inchikey": "NFVSFLUJRHRSJG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H48O6Si7/c1-23(2,3)17-25(7,8)19-27(11,12)21-29(15,16)22-28(13,14)20-26(9,10)18-24(4,5)6/h1-16H3", "smiles": "O([Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C)[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C"}, {"compound_id": 3209967, "pref_name": "1,3-BENZENEDICARBONITRILE, 2-[[4-(DIETHYLAMINO)-2-METHYLPHENYL]AZO]-5-METHYL-", "inchikey": "JZTRIZGUGUEXRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N5/c1-5-25(6-2)18-7-8-19(15(4)11-18)23-24-20-16(12-21)9-14(3)10-17(20)13-22/h7-11H,5-6H2,1-4H3/b24-23+", "smiles": "CCN(CC)c1ccc(N=Nc2c(cc(C)cc2C#N)C#N)c(C)c1"}, {"compound_id": 3251476, "pref_name": "2,6-DI-TERT-BUTYL-4-ETHYLPHENOL", "inchikey": "BVUXDWXKPROUDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3", "smiles": "CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3432889, "pref_name": "4-((BENZYLIDINEAMINO-2-YL)METHYLENEAMINO)-1,2-DIHYDRO-2,3-DIMETHYL-1-PHENYLPYRAZOL-5-ONE ", "inchikey": "DOFPFUSLGOLLCL-CPNJWEJPSA-N", "inchi": "InChI=1S/C18H17N3O/c1-14-17(19-13-15-9-5-3-6-10-15)18(22)21(20(14)2)16-11-7-4-8-12-16/h3-13H,1-2H3/b19-13+", "smiles": "CN1N(C(=O)C(=C1C)\\N=C\\c2ccccc2)c3ccccc3"}, {"compound_id": 3428717, "pref_name": "9-AMINO-2-(2-DIMETHYLAMINO-ETHYL)-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "SSVDSGCXTCHMHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O2/c1-22(2)8-9-23-19(24)16-5-3-4-12-10-13-11-14(21)6-7-15(13)18(17(12)16)20(23)25/h3-7,10-11H,8-9,21H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4cc(N)ccc4c(C1=O)c23"}, {"compound_id": 3233523, "pref_name": "VENLAFAXINE MET 6 -291", "inchikey": "KDCZMJSSSRCMNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO3/c1-18(2)12-16(13-6-8-15(21-3)9-7-13)17(20)10-4-5-14(19)11-17/h6-9,16,20H,4-5,10-12H2,1-3H3", "smiles": "OC1(CC(CCC1)=O)C(CN(C)C)c2ccc(OC)cc2"}, {"compound_id": 3199557, "pref_name": "D&C VIOLET 2", "inchikey": "LJFWQNJLLOFIJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO3/c1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3", "smiles": "Cc1ccc(Nc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)cc1"}, {"compound_id": 3207642, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-METHOXY-", "inchikey": "LIIALPBMIOVAHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3", "smiles": "COc1cc2c(ccc(=O)o2)cc1"}, {"compound_id": 3219254, "pref_name": "2,2'-ETHYLIDENEBIS[6-(1,1-DIMETHYLETHYL)-4-(1-METHYLPROPYL)PHENOL]", "inchikey": "ZGUBOEMAXMRLON-UHFFFAOYSA-N", "inchi": "InChI=1/C30H46O2/c1-12-18(3)21-14-23(27(31)25(16-21)29(6,7)8)20(5)24-15-22(19(4)13-2)17-26(28(24)32)30(9,10)11/h14-20,31-32H,12-13H2,1-11H3", "smiles": "OC=1C(=CC(=CC1C(C)(C)C)C(C)CC)C(C2=CC(=CC(=C2O)C(C)(C)C)C(C)CC)C"}, {"compound_id": 3445840, "pref_name": "1-(NAPHTHA[1,2-D]THIAZOL-2-YL)-3-PHENYLUREA", "inchikey": "KFRSILSQPZUVDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3OS/c22-17(19-13-7-2-1-3-8-13)21-18-20-16-14-9-5-4-6-12(14)10-11-15(16)23-18/h1-11H,(H2,19,20,21,22)", "smiles": "O=C(Nc1ccccc1)Nc2nc3c(ccc4ccccc34)s2"}, {"compound_id": 3241541, "pref_name": "3,5-DIMETHOXYPHENYLACETIC ACID", "inchikey": "FFPAFDDLAGTGPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-13-8-3-7(5-10(11)12)4-9(6-8)14-2/h3-4,6H,5H2,1-2H3,(H,11,12)", "smiles": "COc1cc(OC)cc(CC(=O)O)c1"}, {"compound_id": 3229023, "pref_name": "FORMAMIDE, N-ETHYL-", "inchikey": "KERBAAIBDHEFDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5)", "smiles": "CCNC=O"}, {"compound_id": 3256551, "pref_name": "DI-TERT-BUTYLCARBONATE", "inchikey": "ODCCJTMPMUFERV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O3/c1-8(2,3)11-7(10)12-9(4,5)6/h1-6H3", "smiles": "CC(C)(C)OC(=O)OC(C)(C)C"}, {"compound_id": 3259570, "pref_name": "DI(2-METHYLBUTYL) MALATE", "inchikey": "PUBNFUNTZFWANY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O5/c1-5-10(3)8-18-13(16)7-12(15)14(17)19-9-11(4)6-2/h10-12,15H,5-9H2,1-4H3", "smiles": "CC(CC)COC(=O)C(O)CC(=O)OCC(C)CC"}, {"compound_id": 3451636, "pref_name": "TANIDAP SODIUM", "inchikey": "WUHOMZPXRJWWDW-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H9ClN2O3S.Na/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10;/h1-6,19H,(H2,16,20);/q;+1/p-1", "smiles": "[Na+].NC(=O)n1c([O-])c(C(=O)c2cccs2)c3cc(Cl)ccc13"}, {"compound_id": 3448069, "pref_name": "2-(4-CHLORO-5-CYCLOPENTYLOXY-2-FLUOROPHENYL)-TETRAHYDROPYRROLO[1,2-A]PYRAZINE-1,3(2H,4H)-DIONE", "inchikey": "KVLOLWBSRBURSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClFN2O3/c19-12-8-13(20)15(9-16(12)25-11-4-1-2-5-11)22-17(23)10-21-7-3-6-14(21)18(22)24/h8-9,11,14H,1-7,10H2", "smiles": "Fc1cc(Cl)c(OC2CCCC2)cc1N3C(=O)CN4CCCC4C3=O"}, {"compound_id": 3240465, "pref_name": "OLIGOMYCIN B", "inchikey": "QPRQJOHKNJIMGN-WVUAJZTGSA-N", "inchi": "InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,42-,44+,45+/m0/s1", "smiles": "CC[C@H]1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)C(=O)C[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C"}, {"compound_id": 3242439, "pref_name": "3,4'-DIBROMOBIPHENYL", "inchikey": "DLAKCVTXQRIHEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br2/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h1-8H", "smiles": "BrC1=CC=C(C=C1)C1=CC=CC(Br)=C1;Brc1ccc(cc1)c2cccc(Br)c2"}, {"compound_id": 3221528, "pref_name": "BENZENE, 1-DODECYL-4-METHYL-", "inchikey": "BOSMBEZWDZNQJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32/c1-3-4-5-6-7-8-9-10-11-12-13-19-16-14-18(2)15-17-19/h14-17H,3-13H2,1-2H3", "smiles": "CCCCCCCCCCCCc1ccc(C)cc1"}, {"compound_id": 3201071, "pref_name": "TETRASODIUM 7,16-DICHLORO-6,15-DIHYDROANTHRAZINE-5,9,14,18-TETRAYL TETRAKIS(SULPHATE)", "inchikey": "BBUUHUCPYAPBCE-UHFFFAOYSA-J", "inchi": "InChI=1/C28H16Cl2N2O16S4.4Na/c29-17-9-15-19(27(47-51(39,40)41)13-7-3-1-5-11(13)25(15)45-49(33,34)35)23-21(17)32-24-20-16(10-18(30)22(24)31-23)26(46-50(36,37)38)12-6-2-4-8-14(12)28(20)48-52(42,43)44;;;;/h1-10,31-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)Oc1c2ccccc2c(OS(=O)(=O)[O-])c3c4Nc5c(Cl)cc6c(OS(=O)(=O)[O-])c7ccccc7c(OS(=O)(=O)[O-])c6c5Nc4c(Cl)cc13"}, {"compound_id": 3231333, "pref_name": "4-CHLORO-2-PROPYLPYRIDINE", "inchikey": "XACBIHLRDPQCGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN/c1-2-3-8-6-7(9)4-5-10-8/h4-6H,2-3H2,1H3", "smiles": "CCCc1nccc(Cl)c1"}, {"compound_id": 3453054, "pref_name": "2-(1-(4-(2-METHYL-4-(2-METHYLBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "XBIJTOURBAZPDE-KTYVIOSCSA-N", "inchi": "InChI=1S/C21H21N5OS/c1-13-6-4-5-7-17(13)12-19-20(27)26(15(3)23-19)18-10-8-16(9-11-18)14(2)24-25-21(22)28/h4-12H,1-3H3,(H3,22,25,28)/b19-12+,24-14+", "smiles": "C\\C(=N/NC(=S)N)\\c1ccc(cc1)N2C(=N\\C(=C\\c3ccccc3C)\\C2=O)C"}, {"compound_id": 3443483, "pref_name": "CLAUSINE M", "inchikey": "DLSYIZRGLJIEKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO3/c1-18-14(17)8-2-5-12-11(6-8)10-4-3-9(16)7-13(10)15-12/h2-7,15-16H,1H3", "smiles": "COC(=O)c1ccc2[nH]c3cc(O)ccc3c2c1"}, {"compound_id": 3256291, "pref_name": "COMPLETELY HYDROLYZED COPOLYMER OF ACRYLONITRILE AND TRIVINYLCYCLOHEXANE ION-EXCHANGE RESIN", "inchikey": "OCMKHMXXEGIAMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18.C3H3N/c1-4-10-7-8-11(5-2)12(6-3)9-10;1-2-3-4/h4-6,10-12H,1-3,7-9H2;2H,1H2", "smiles": "C=CC#N.C=CC1CCC(C=C)C(C1)C=C"}, {"compound_id": 3201947, "pref_name": "2,2'-METHYLENEBIS(3-CHLOROPHENOL)", "inchikey": "JXRJCEWQVOBGMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2O2/c14-10-3-1-5-12(16)8(10)7-9-11(15)4-2-6-13(9)17/h1-6,16-17H,7H2", "smiles": "OC1=C(CC2=C(O)C=CC=C2Cl)C(Cl)=CC=C1"}, {"compound_id": 3458737, "pref_name": "4-METHOXY-2-{[(5-METHOXY-1H-BENZIMIDAZOL-2-YL)SULFINYL]METHYL}-5,6,7,8-TETRAHYDRO-BENZO[B]THIENO[2,3-D]PYRIMIDINE", "inchikey": "OXCDKRDHINXDTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O3S2/c1-26-11-7-8-13-14(9-11)22-20(21-13)29(25)10-16-23-18(27-2)17-12-5-3-4-6-15(12)28-19(17)24-16/h7-9H,3-6,10H2,1-2H3,(H,21,22)", "smiles": "COc1ccc2[nH]c(nc2c1)[S+]([O-])Cc3nc(OC)c4c5CCCCc5sc4n3"}, {"compound_id": 2123170, "pref_name": "BENZTROPINE MESYLATE", "inchikey": "CPFJLLXFNPCTDW-BWSPSPBFSA-N", "inchi": "InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;", "smiles": "CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O"}, {"compound_id": 3452221, "pref_name": "2-AMINO-4-(4-CHLOROPHENYL)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "IZKNALYUKLAFBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12ClN3O/c20-13-6-3-11(4-7-13)16-14-8-5-12-2-1-9-23-17(12)18(14)24-19(22)15(16)10-21/h1-9,16H,22H2", "smiles": "NC1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4cccnc4c3O1"}, {"compound_id": 3459018, "pref_name": "1-(1H-INDOL-3-YL)-1H-NAPHTHO[1,2-E][1,3]OXAZIN-3-AMINE", "inchikey": "VEEPCCDRQOUBFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O/c21-20-23-19(15-11-22-16-8-4-3-7-14(15)16)18-13-6-2-1-5-12(13)9-10-17(18)24-20/h1-11,19,22H,(H2,21,23)", "smiles": "NC1=NC(c2c[nH]c3ccccc23)c4c(O1)ccc5ccccc45"}, {"compound_id": 3256878, "pref_name": "BENZHYDRYL [2R-[1(Z),2A,3A]]-A-(1-METHOXYETHYLIDENE)-4-OXO-3-[(PHENOXYACETYL)AMINO]-2-[[(P-TOLYL)SULPHONYL]THIO]AZETIDINE-1-ACETATE", "inchikey": "NYBNBJUAHGUHSR-MRKBGGCTSA-N", "inchi": "InChI=1S/C36H34N2O8S2/c1-24-19-21-29(22-20-24)48(42,43)47-35-31(37-30(39)23-45-28-17-11-6-12-18-28)34(40)38(35)32(25(2)44-3)36(41)46-33(26-13-7-4-8-14-26)27-15-9-5-10-16-27/h4-22,31,33,35H,23H2,1-3H3,(H,37,39)/b32-25-/t31?,35-/m1/s1", "smiles": "COC(/C)=C(N1[C@H](S[S](=O)(=O)c2ccc(C)cc2)C(NC(=O)COc3ccccc3)C1=O)/C(=O)OC(c4ccccc4)c5ccccc5"}, {"compound_id": 3430117, "pref_name": "5-HEXYL-2-(3-NITROPHENOXY)PHENOL", "inchikey": "ZPFZCOJDEYCPSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO4/c1-2-3-4-5-7-14-10-11-18(17(20)12-14)23-16-9-6-8-15(13-16)19(21)22/h6,8-13,20H,2-5,7H2,1H3", "smiles": "CCCCCCc1ccc(Oc2cccc(c2)[N+](=O)[O-])c(O)c1"}, {"compound_id": 3202372, "pref_name": "ERYTHRO-N-BENZYL-3-(BENZYLAMINO)ASPARTIC ACID", "inchikey": "FZEXWQSUEVTZEC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N2O4/c21-17(22)15(19-11-13-7-3-1-4-8-13)16(18(23)24)20-12-14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2,(H,21,22)(H,23,24)", "smiles": "O=C(O)C(NCC=1C=CC=CC1)C(NCC=2C=CC=CC2)C(=O)O"}, {"compound_id": 3244699, "pref_name": "(2H3)METHANOL", "inchikey": "OKKJLVBELUTLKV-FIBGUPNXSA-N", "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3/i1D3", "smiles": "[2H]C([2H])([2H])O"}, {"compound_id": 2127973, "pref_name": "QUINAGOLIDE", "inchikey": "GDFGTRDCCWFXTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3", "smiles": "CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21"}, {"compound_id": 3432319, "pref_name": "4'-O-METHYL-GALLOCATECHIN", "inchikey": "ITDYPNOEEHONAH-DZGCQCFKSA-N", "inchi": "InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15+/m0/s1", "smiles": "COc1c(O)cc(cc1O)[C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O"}, {"compound_id": 3426898, "pref_name": "FENARIMOL", "inchikey": "NHOWDZOIZKMVAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H", "smiles": "OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl"}, {"compound_id": 3448908, "pref_name": "1-(5-HYDROXY-7-METHOXY-2,2-DIMETHYL-8-(3-METHYLBUT-2-ENYL)-2H-CHROMEN-6-YL)-2-(4-HYDROXYPHENYL)ETHANE-1,2-DIONE", "inchikey": "BDZATRLHDPPBDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26O6/c1-14(2)6-11-18-23-17(12-13-25(3,4)31-23)21(28)19(24(18)30-5)22(29)20(27)15-7-9-16(26)10-8-15/h6-10,12-13,26,28H,11H2,1-5H3", "smiles": "COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c(O)c1C(=O)C(=O)c3ccc(O)cc3"}, {"compound_id": 3431060, "pref_name": "2,6-BIS(4'-METHOXYBENZYLIDENE)CYCLOHEXANONE ", "inchikey": "ZYMUNTZVOUBQAI-JSAVKQRWSA-N", "inchi": "InChI=1S/C22H22O3/c1-24-20-10-6-16(7-11-20)14-18-4-3-5-19(22(18)23)15-17-8-12-21(25-2)13-9-17/h6-15H,3-5H2,1-2H3/b18-14+,19-15+", "smiles": "COc1ccc(\\C=C\\2/CCC\\C(=C/c3ccc(OC)cc3)\\C2=O)cc1"}, {"compound_id": 3237687, "pref_name": "SEC-BUTYL MALEATE", "inchikey": "GTVVADNAPPKOSH-PLNGDYQASA-N", "inchi": "InChI=1S/C8H12O4/c1-3-6(2)12-8(11)5-4-7(9)10/h4-6H,3H2,1-2H3,(H,9,10)/b5-4-", "smiles": "CCC(C)OC(=O)/C=CC(=O)O"}, {"compound_id": 3235475, "pref_name": "2-CHLORO-5-FLUOROANISOLE", "inchikey": "ULVPJKKERHMKLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClFO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,1H3", "smiles": "COc1cc(F)ccc1Cl"}, {"compound_id": 3206054, "pref_name": "1-(3,5-DIMETHOXY-4-HYDROXYPHENYL)PROPAN-1-ONE", "inchikey": "CXCPJZXJNRBTGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h5-6,13H,4H2,1-3H3", "smiles": "CCC(=O)C1=CC(=C(C(=C1)OC)O)OC;CCC(=O)c1cc(OC)c(O)c(OC)c1"}, {"compound_id": 3227334, "pref_name": "DIBENZO[A,H]PHENAZINE-1,8-DIOL", "inchikey": "MHKAOXNMFIOVAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12N2O2/c23-15-5-1-3-11-7-9-13-19(17(11)15)21-14-10-8-12-4-2-6-16(24)18(12)20(14)22-13/h1-10,21,24H", "smiles": "Oc1cccc2c1c1c([nH]c3c4c(=O)cccc4ccc3n1)cc2"}, {"compound_id": 3441470, "pref_name": "(S)-ETHYL 2-(3-((2-CHLOROTHIAZOL-5-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)-3-METHYLBUTANOATE", "inchikey": "NVKSJJINQXHYJD-NSHDSACASA-N", "inchi": "InChI=1S/C14H21ClN6O4S/c1-4-25-12(22)11(9(2)3)20-7-17-14(18-21(23)24)19(8-20)6-10-5-16-13(15)26-10/h5,9,11H,4,6-8H2,1-3H3,(H,17,18)/t11-/m0/s1", "smiles": "CCOC(=O)[C@H](C(C)C)N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2cnc(Cl)s2)C1"}, {"compound_id": 3198331, "pref_name": "METHYL TRIDECANOATE", "inchikey": "JNDDPBOKWCBQSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3", "smiles": "CCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3229828, "pref_name": "SODIUM P-[[3,5-DIBROMO-4-[[P-[(2-CYANOETHYL)ETHYLAMINO]PHENYL]AZO]PHENYL]AZO]BENZENESULPHONATE", "inchikey": "MJBZYVNHNACHCV-UHFFFAOYSA-M", "inchi": "InChI=1/C23H20Br2N6O3S.Na/c1-2-31(13-3-12-26)19-8-4-16(5-9-19)28-30-23-21(24)14-18(15-22(23)25)29-27-17-6-10-20(11-7-17)35(32,33)34;/h4-11,14-15H,2-3,13H2,1H3,(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].N#CCCN(C1=CC=C(N=NC=2C(Br)=CC(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])=CC2Br)C=C1)CC"}, {"compound_id": 3459104, "pref_name": "DIMETHYL 3,3'-(1,4-DIOXO-1,4-DIHYDRONAPHTHALENE-2,3-DIYL)BIS(SULFANEDIYL)DIPROPANOATE", "inchikey": "ZVKJRFJUCKVVLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O6S2/c1-23-13(19)7-9-25-17-15(21)11-5-3-4-6-12(11)16(22)18(17)26-10-8-14(20)24-2/h3-6H,7-10H2,1-2H3", "smiles": "COC(=O)CCSC1=C(SCCC(=O)OC)C(=O)c2ccccc2C1=O"}, {"compound_id": 3239388, "pref_name": "2-FLUORO-6-NITROANILINE", "inchikey": "BHWHYGWMNMCXBA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5FN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2", "smiles": "O=[N+]([O-])C=1C=CC=C(F)C1N"}, {"compound_id": 3231906, "pref_name": "C16-LAS M=9, N=5", "inchikey": "WEWYSVMCTRJQNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O3S/c1-3-5-7-8-9-10-11-13-15-20(14-12-6-4-2)21-16-18-22(19-17-21)26(23,24)25/h16-20H,3-15H2,1-2H3,(H,23,24,25)", "smiles": "OS(=O)(C1=CC=C(C=C1)C(CCCCC)CCCCCCCCCC)=O"}, {"compound_id": 3202103, "pref_name": "LIMONENE", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3", "smiles": "CC(=C)C1CCC(C)=CC1"}, {"compound_id": 3229592, "pref_name": "(2S)-2-(TERT-BUTYLAMINO)-1-(3-CHLORO-4-HYDROXYPHENYL)PROPAN-1-ONE", "inchikey": "LSZBTGUSYVNVLH-QMMMGPOBSA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-6-11(16)10(14)7-9/h5-8,15-16H,1-4H3/t8-/m0/s1", "smiles": "C[C@@H](C(=O)c1ccc(c(c1)Cl)O)NC(C)(C)C"}, {"compound_id": 2123618, "pref_name": "DEOXYCHOLIC ACID", "inchikey": "KXGVEGMKQFWNSR-LLQZFEROSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3457652, "pref_name": "5-(4-METHOXYPHENYL)-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "RTZPEQKGRQKQNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4OS/c1-21-12-7-5-11(6-8-12)15-10-14(19-20(15)16(17)22)13-4-2-3-9-18-13/h2-9,15H,10H2,1H3,(H2,17,22)", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=S)N)c3ccccn3"}, {"compound_id": 3250956, "pref_name": "PROPANE-1,2,3-TRIYL TRIS[3-(2-ACETOXYOCTYL)OXIRAN-2-OCTANOATE]", "inchikey": "DGIWOGQHXKIJCM-UHFFFAOYSA-N", "inchi": "InChI=1/C63H110O15/c1-7-10-13-25-34-51(72-48(4)64)43-58-55(76-58)37-28-19-16-22-31-40-61(67)70-46-54(75-63(69)42-33-24-18-21-30-39-57-60(78-57)45-53(74-50(6)66)36-27-15-12-9-3)47-71-62(68)41-32-23-17-20-29-38-56-59(77-56)44-52(73-49(5)65)35-26-14-11-8-2/h51-60H,7-47H2,1-6H3", "smiles": "O=C(OC(CCCCCC)CC1OC1CCCCCCCC(=O)OCC(OC(=O)CCCCCCCC2OC2CC(OC(=O)C)CCCCCC)COC(=O)CCCCCCCC3OC3CC(OC(=O)C)CCCCCC)C"}, {"compound_id": 3220284, "pref_name": "PANTOLACTONE", "inchikey": "SERHXTVXHNVDKA-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1", "smiles": "CC1(C)COC(=O)[C@@H]1O"}, {"compound_id": 3255089, "pref_name": "O-ACETYL MANDELIC ACID", "inchikey": "OBCUSTCTKLTMBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)", "smiles": "CC(=O)OC(C(O)=O)c1ccccc1"}, {"compound_id": 3451879, "pref_name": "3,3'-(4,4'-CARBONYLBIS(4,1-PHENYLENE)BIS(AZAN-1-YL-1-YLIDENE))DIINDOLIN-2-ONE", "inchikey": "RZJDRERDQPOCKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18N4O3/c34-27(17-9-13-19(14-10-17)30-25-21-5-1-3-7-23(21)32-28(25)35)18-11-15-20(16-12-18)31-26-22-6-2-4-8-24(22)33-29(26)36/h1-16H,(H,30,32,35)(H,31,33,36)", "smiles": "O=C(c1ccc(cc1)\\N=C\\2/C(=O)Nc3ccccc23)c4ccc(cc4)\\N=C\\5/C(=O)Nc6ccccc56"}, {"compound_id": 3199966, "pref_name": "4,7,7-TRIMETHYL-6-THIABICYCLO[3.2.1]OCT-3-ENE", "inchikey": "ODZMYNHWVMNAFY-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H16S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1", "smiles": "CC1=CCC2CC1SC2(C)C"}, {"compound_id": 3212246, "pref_name": "9-(4-AMINOPHENYL)ACRIDIN-3-AMINE NITRATE", "inchikey": "QOXAQWDBAHKGBG-UHFFFAOYSA-N", "inchi": "InChI=1/C19H15N3.HNO3/c20-13-7-5-12(6-8-13)19-15-3-1-2-4-17(15)22-18-11-14(21)9-10-16(18)19;2-1(3)4/h1-11H,20-21H2;(H,2,3,4)", "smiles": "O=[N+]([O-])O.N=1C=2C=CC=CC2C(C=3C=CC(N)=CC3)=C4C=CC(N)=CC14"}, {"compound_id": 3447945, "pref_name": "4-CHLORO-1-METHYL-3-PROPYL-N-(4-(P-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "BYCHFHHTWSCOMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3O2/c1-4-5-19-20(23)21(26(3)25-19)22(27)24-14-16-8-12-18(13-9-16)28-17-10-6-15(2)7-11-17/h6-13H,4-5,14H2,1-3H3,(H,24,27)", "smiles": "CCCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl"}, {"compound_id": 3234351, "pref_name": "[2-(5-OXO-1-PHENYL-2-THIOXOIMIDAZOLIDIN-4-YL)ETHYL]GUANIDINE MONOHYDROCHLORIDE", "inchikey": "QFLWKLAYLMEBKH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15N5OS.ClH/c13-11(14)15-7-6-9-10(18)17(12(19)16-9)8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H,16,19)(H4,13,14,15);1H", "smiles": "Cl.O=C1N(C(=S)NC1CCNC(=N)N)C=2C=CC=CC2"}, {"compound_id": 3257157, "pref_name": "GLYCODIAZINE", "inchikey": "QFWPJPIVLCBXFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)", "smiles": "COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1"}, {"compound_id": 3123040, "pref_name": "GLOBALAGLIATIN HYDROCHLORIDE", "inchikey": "FRUQQNDJVRDIRH-JOFLZTHPSA-N", "inchi": "InChI=1S/C28H37N3O3S3.ClH/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23;/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32);1H/t24-,28-;/m0./s1", "smiles": "Cl.O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1"}, {"compound_id": 3212672, "pref_name": "METHOXYBIS[(4-METHOXYPHENYL)METHOXY]METHYLSILANE", "inchikey": "GFNXDNKBDGSFAV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H24O5Si/c1-19-16-8-4-14(5-9-16)12-22-18(24,21-3)23-13-15-6-10-17(20-2)11-7-15/h4-11H,12-13H2,1-3,24H3", "smiles": "O(C1=CC=C(C=C1)COC(OC)(OCC2=CC=C(OC)C=C2)[SiH3])C"}, {"compound_id": 3257986, "pref_name": "3-(N,N-DIISOPROPYLAMINO)PROPANE-1,2-DIOL", "inchikey": "OYYXNGVBOWXTPN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21NO2/c1-7(2)10(8(3)4)5-9(12)6-11/h7-9,11-12H,5-6H2,1-4H3", "smiles": "OCC(O)CN(C(C)C)C(C)C"}, {"compound_id": 3433685, "pref_name": "N-(16-OXOAZACYCLOHEXADECAN-5-YL)METHANESULFONAMIDE", "inchikey": "MZUBTJHQFRHDGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32N2O3S/c1-22(20,21)18-15-11-8-6-4-2-3-5-7-9-13-16(19)17-14-10-12-15/h15,18H,2-14H2,1H3,(H,17,19)", "smiles": "CS(=O)(=O)NC1CCCCCCCCCCC(=O)NCCC1"}, {"compound_id": 3249646, "pref_name": "(3,4-DIMETHOXYPHENYL)ACETONITRILE", "inchikey": "ASLSUMISAQDOOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3", "smiles": "COc1c(OC)cc(CC#N)cc1"}, {"compound_id": 3248266, "pref_name": "TRI C18 ESTERQUATS", "inchikey": "RZRWKENYNRZLMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C62H122NO7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-60(65)68-57-53-63(52-56-64,54-58-69-61(66)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55-59-70-62(67)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h64H,4-59H2,1-3H3/q+1", "smiles": "OCC[N+](CCOC(CCCCCCCCCCCCCCCCC)=O)(CCOC(CCCCCCCCCCCCCCCCC)=O)CCOC(CCCCCCCCCCCCCCCCC)=O"}, {"compound_id": 3236711, "pref_name": "CYNARINE", "inchikey": "YDDUMTOHNYZQPO-FCXRPNKRSA-N", "inchi": "InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+", "smiles": "OC1CC(CC(OC(=O)C=Cc2ccc(O)c(O)c2)C1O)(OC(=O)C=Cc3ccc(O)c(O)c3)C(O)=O"}, {"compound_id": 3233406, "pref_name": "1,4-DICHLORO-2-NITROBENZENE", "inchikey": "RZKKOBGFCAHLCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H", "smiles": "Clc1ccc(Cl)c(c1)N(=O)=O"}, {"compound_id": 3229840, "pref_name": "HYDROGEN-2-[2-METHYL-3-[3-(3-SULPHONATOPROPYL)-3H-BENZOTHIAZOL-2-YLIDENE]PROP-1-ENYL]-3-(3-SULPHONATOPROPYL)BENZOTHIAZOLIUM", "inchikey": "UWKASGMADAVFBW-UHFFFAOYSA-O", "inchi": "InChI=1S/C24H26N2O6S4/c1-18(16-23-25(12-6-14-35(27,28)29)19-8-2-4-10-21(19)33-23)17-24-26(13-7-15-36(30,31)32)20-9-3-5-11-22(20)34-24/h2-5,8-11,16-17H,6-7,12-15H2,1H3,(H-,27,28,29,30,31,32)/p+1", "smiles": "CC(C=C1Sc2ccccc2N1CCC[S](O)(=O)=O)=Cc3sc4ccccc4[n+]3CCC[S]([O-])(=O)=O;[Na+].CC(C=C/1Sc2ccccc2N1CCC[S]([O-])(=O)=O)=Cc3sc4ccccc4[n+]3CCC[S]([O-])(=O)=O"}, {"compound_id": 3220384, "pref_name": "1,4-DIISOPROPYLBENZENE", "inchikey": "SPPWGCYEYAMHDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3", "smiles": "CC(C)c1ccc(cc1)C(C)C"}, {"compound_id": 3229060, "pref_name": "2,2',3,3',4,4',5,6-OCTABROMODIPHENYL ETHER (BDE 196)", "inchikey": "GPQLSLKPHQEEOP-UHFFFAOYSA-N", "smiles": "BrC1=C(OC2=CC=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3457835, "pref_name": "2-(4-(4-CHLOROPHENYL)-5-(2,5-DIMETHOXYSTYRYL)-4H-1,2,4-TRIAZOL-3-YLTHIO)-1-(2,5-DIHYDROXYPHENYL)ETHANONE", "inchikey": "VRLITNGQNJETOI-KGVSQERTSA-N", "inchi": "InChI=1S/C26H22ClN3O5S/c1-34-20-9-11-24(35-2)16(13-20)3-12-25-28-29-26(30(25)18-6-4-17(27)5-7-18)36-15-23(33)21-14-19(31)8-10-22(21)32/h3-14,31-32H,15H2,1-2H3/b12-3+", "smiles": "COc1ccc(OC)c(\\C=C\\c2nnc(SCC(=O)c3cc(O)ccc3O)n2c4ccc(Cl)cc4)c1"}, {"compound_id": 3245628, "pref_name": "5-(2-BROMO-1-OXOPROPOXY)PENTYL ACRYLATE", "inchikey": "ILSWEUDQMRFOAY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17BrO4/c1-3-10(13)15-7-5-4-6-8-16-11(14)9(2)12/h3,9H,1,4-8H2,2H3", "smiles": "O=C(OCCCCCOC(=O)C(Br)C)C=C"}, {"compound_id": 3433878, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID ANTHRACEN-9-YLMETHYLENE-HYDRAZIDE", "inchikey": "VMTQMNPOAFRHKS-RWPZCVJISA-N", "inchi": "InChI=1S/C27H22N4O2/c1-3-31-16-24(25(32)22-13-12-17(2)29-26(22)31)27(33)30-28-15-23-20-10-6-4-8-18(20)14-19-9-5-7-11-21(19)23/h4-16H,3H2,1-2H3,(H,30,33)/b28-15+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2c3ccccc3cc4ccccc24)C(=O)c5ccc(C)nc15"}, {"compound_id": 3201444, "pref_name": "OCTABENZONE", "inchikey": "QUAMTGJKVDWJEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3", "smiles": "CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1"}, {"compound_id": 3427193, "pref_name": "5-(4-{3-[4-(4-METHANESULFONYL-PHENOXY)-2-PROPYL-PHENOXY]-PROPOXY}-PHENYL)-THIAZOLIDINE-2,4-DIONE ", "inchikey": "MDUUPNIBHJWYFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29NO7S2/c1-3-5-20-18-23(36-22-10-13-24(14-11-22)38(2,32)33)12-15-25(20)35-17-4-16-34-21-8-6-19(7-9-21)26-27(30)29-28(31)37-26/h6-15,18,26H,3-5,16-17H2,1-2H3,(H,29,30,31)", "smiles": "CCCc1cc(Oc2ccc(cc2)S(=O)(=O)C)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 3197343, "pref_name": "1-(2-CYCLOHEXYLETHYL)CYCLOHEXYL ACETATE", "inchikey": "ILQZWJOVDXUGHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O2/c1-14(17)18-16(11-6-3-7-12-16)13-10-15-8-4-2-5-9-15/h15H,2-13H2,1H3", "smiles": "CC(=O)OC1(CCC2CCCCC2)CCCCC1"}, {"compound_id": 3454752, "pref_name": "(E)-METHYL 2-(2-((2-(3,4-DIMETHYLPHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "ZGFRZWJBFMVLNH-XSFVSMFZSA-N", "inchi": "InChI=1S/C25H24F3N3O4/c1-15-9-10-18(11-16(15)2)29-24-30-21(25(26,27)28)12-22(31-24)35-13-17-7-5-6-8-19(17)20(14-33-3)23(32)34-4/h5-12,14H,13H2,1-4H3,(H,29,30,31)/b20-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3ccc(C)c(C)c3)n2)C(F)(F)F"}, {"compound_id": 3225979, "pref_name": "2-(4-(3-BENZOFURYL)PHENYL)-5-NAPHTHO(2,1-B)FURAN-2-YL-1,3,4-OXADIAZOLE", "inchikey": "CENJXGJLHINQJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16N2O3/c1-2-6-20-17(5-1)13-14-25-22(20)15-26(32-25)28-30-29-27(33-28)19-11-9-18(10-12-19)23-16-31-24-8-4-3-7-21(23)24/h1-16H", "smiles": "o1cc(c2ccccc12)c1ccc(cc1)c1nnc(o1)c1cc2c(o1)ccc1ccccc21"}, {"compound_id": 3223005, "pref_name": "5-AMINO-6-METHYLURACIL", "inchikey": "FNSSATCDUXTALE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3O2/c1-2-3(6)4(9)8-5(10)7-2/h6H2,1H3,(H2,7,8,9,10)", "smiles": "Cc1c(N)c(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3450974, "pref_name": "(Z)-2-ETHOXYETHYL 3-((6-CHLOROPYRIDIN-3-YL)METHYLAMINO)-2-CYANOPENT-2-ENOATE", "inchikey": "GESZBOUFAGKSNF-YPKPFQOOSA-N", "inchi": "InChI=1S/C16H20ClN3O3/c1-3-14(19-10-12-5-6-15(17)20-11-12)13(9-18)16(21)23-8-7-22-4-2/h5-6,11,19H,3-4,7-8,10H2,1-2H3/b14-13-", "smiles": "CCOCCOC(=O)\\C(=C(\\CC)/NCc1ccc(Cl)nc1)\\C#N"}, {"compound_id": 3434058, "pref_name": "(E)-1-ETHOXY-1-OXOHEX-2-EN-3-YL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE", "inchikey": "CBJFZNHXNLLGJY-WYMLVPIESA-N", "inchi": "InChI=1S/C22H19ClF3NO7/c1-3-5-14(12-20(28)32-4-2)34-21(29)16-11-15(7-8-18(16)27(30)31)33-19-9-6-13(10-17(19)23)22(24,25)26/h6-12H,3-5H2,1-2H3/b14-12+", "smiles": "CCC\\C(=C/C(=O)OCC)\\OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3460060, "pref_name": "S-8-OXO-8-(PHENYLAMINO)OCTYL ETHANETHIOATE", "inchikey": "LMKBRMCDBIEZSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2S/c1-14(18)20-13-9-4-2-3-8-12-16(19)17-15-10-6-5-7-11-15/h5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,17,19)", "smiles": "CC(=O)SCCCCCCCC(=O)Nc1ccccc1"}, {"compound_id": 3216100, "pref_name": "1,5-DICAFFEOYLQUINIC ACID", "inchikey": "YDDUMTOHNYZQPO-RVXRWRFUSA-N", "inchi": "InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1", "smiles": "O[C@@H]1C[C@](C[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H]1O)(OC(=O)C=Cc1ccc(O)c(O)c1)C(O)=O"}, {"compound_id": 3261096, "pref_name": "1-(2-CHLOROANILINO)-9-HYDROXY-2-METHYL-1H-NAPHTH(1,2-D)IMIDAZOLE-7-SULPHONIC ACID", "inchikey": "KQQXSLCPNZSEDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN3O4S/c1-10-20-15-7-6-11-8-12(27(24,25)26)9-16(23)17(11)18(15)22(10)21-14-5-3-2-4-13(14)19/h2-9,21,23H,1H3,(H,24,25,26)", "smiles": "Cc1nc2ccc3cc(cc(O)c3c2n1Nc1ccccc1Cl)S(=O)(=O)O"}, {"compound_id": 3221387, "pref_name": "DES N-ISOPROPYL ISOFENPHOS", "inchikey": "FURKWELRJVWIGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO4PS/c1-9(2)16-12(14)10-5-3-4-6-11(10)17-18(19)15-8-7-13/h3-6,9H,7-8,13H2,1-2H3/q+1", "smiles": "CC(C)OC(=O)c1ccccc1O[P+](=S)OCCN"}, {"compound_id": 3237839, "pref_name": "TRISODIUM 2-[[4-[(4-AMINO-1-NAPHTHYL)AZO]-6-SULPHONATO-1-NAPHTHYL]AZO]BENZENE-1,4-DISULPHONATE", "inchikey": "BVHZGFMQTFVPDR-UHFFFAOYSA-K", "inchi": "InChI=1/C26H19N5O9S3.3Na/c27-21-8-9-22(18-4-2-1-3-17(18)21)28-30-24-11-10-23(19-7-5-15(13-20(19)24)41(32,33)34)29-31-25-14-16(42(35,36)37)6-12-26(25)43(38,39)40;;;/h1-14H,27H2,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=CC=C(N=NC3=CC=C(N)C=4C=CC=CC34)C=5C=C(C=CC25)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-]"}, {"compound_id": 3453723, "pref_name": "(+/-)-2-(4-CHLOROPHENYL)-N-(5,7-DIMETHOXY-2H-[1,2,4]THIADIAZOLO[2,3-A]PYRIMIDIN-2-YLIDENE)-3-METHYL BUTANAMIDE", "inchikey": "UQPJYSKFSBMLMM-UZYVYHOESA-N", "inchi": "InChI=1S/C18H19ClN4O3S/c1-10(2)15(11-5-7-12(19)8-6-11)16(24)21-18-22-17-20-13(25-3)9-14(26-4)23(17)27-18/h5-10,15H,1-4H3/b21-18-", "smiles": "COC1=NC2=N\\C(=N\\C(=O)C(C(C)C)c3ccc(Cl)cc3)\\SN2C(=C1)OC"}, {"compound_id": 3223875, "pref_name": "4-METHYLENE-2-PROPYL-1,3-DIOXANE", "inchikey": "FAGLUDRGGWLUKA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-3-4-8-9-6-5-7(2)10-8/h8H,2-6H2,1H3", "smiles": "O1C(=C)CCOC1CCC"}, {"compound_id": 3203640, "pref_name": "C.I. ACID ORANGE 51", "inchikey": "HBINTOQGSKHKJI-UHFFFAOYSA-L", "inchi": "InChI=1S/C36H28N6O11S3/c1-22-3-11-28(12-4-22)56(51,52)53-35-18-9-26(19-23(35)2)39-41-33-17-16-32(30-14-13-29(21-31(30)33)54(45,46)47)40-38-25-7-5-24(6-8-25)37-34-15-10-27(42(43)44)20-36(34)55(48,49)50/h3-21,37H,1-2H3,(H,45,46,47)(H,48,49,50)/b40-38+,41-39?", "smiles": "[Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1c(C)cc(cc1)N=Nc1c2cc(ccc2c(cc1)N=Nc1ccc(Nc2ccc(cc2S(=O)(=O)[O-])[N+](=O)[O-])cc1)S(=O)(=O)[O-]"}, {"compound_id": 3219440, "pref_name": "2-METHYLHEPTAN-4-OL", "inchikey": "QXPLZEKPCGUWEM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-4-5-8(9)6-7(2)3/h7-9H,4-6H2,1-3H3", "smiles": "OC(CCC)CC(C)C"}, {"compound_id": 3226002, "pref_name": "SORBITAN, MONOACETATE", "inchikey": "MLGREEGGYIPMSP-LXGUWJNJSA-N", "inchi": "InChI=1S/C8H14O6/c1-4(10)14-6(2-9)8-7(12)5(11)3-13-8/h5-9,11-12H,2-3H2,1H3/t5-,6+,7+,8+/m0/s1", "smiles": "CC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O"}, {"compound_id": 3233220, "pref_name": 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"CCc1cc(C)cc(CC)c1C2C(=O)N3CCOCN3C2=O"}, {"compound_id": 3254203, "pref_name": "4-(ETHYLAMINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "AVEQCXBQACLXDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N3O/c1-2-11-8(7(9)12)3-5-10-6-4-8/h10-11H,2-6H2,1H3,(H2,9,12)", "smiles": "CCNC1(CCNCC1)C(=O)N"}, {"compound_id": 3243184, "pref_name": "2,3,4,5-TETRASTEAROYL-D-GLUCITOL", "inchikey": "CRAKAGLZBUZDON-XJKNBGGJSA-N", "inchi": "InChI=1S/C78H150O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(81)85-71(69-79)77(87-75(83)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78(88-76(84)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72(70-80)86-74(82)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h71-72,77-80H,5-70H2,1-4H3/t71-,72-,77-,78+/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC(CO)C(OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCCCCCC)C(CO)OC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3202126, "pref_name": "(Z)-N,N,N'-TRIMETHYL-N'-9-OCTADECENYLPROPANE-1,3-DIAMINE", "inchikey": 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"inchi": "InChI=1S/C22H15Cl3N4OS/c23-14-3-1-13(2-4-14)12-29-19-10-7-16(25)11-18(19)20(21(29)30)27-28-22(31)26-17-8-5-15(24)6-9-17/h1-11H,12H2,(H2,26,28,31)/b27-20-", "smiles": "Clc1ccc(CN2C(=O)\\C(=N/NC(=S)Nc3ccc(Cl)cc3)\\c4cc(Cl)ccc24)cc1"}, {"compound_id": 3256522, "pref_name": "BUTANE, 2,3-DICHLORO-2-METHYL-", "inchikey": "TXTORVZCRUFBBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10Cl2/c1-4(6)5(2,3)7/h4H,1-3H3", "smiles": "CC(Cl)C(C)(C)Cl"}, {"compound_id": 3225399, "pref_name": "1-(2-CHLOROPROPYL)PIPERIDINE", "inchikey": "KFWCHHIRLGAWOS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16ClN/c1-8(9)7-10-5-3-2-4-6-10/h8H,2-7H2,1H3", "smiles": "ClC(C)CN1CCCCC1"}, {"compound_id": 3205058, "pref_name": "2,3-DIHYDRO-1,4-BENZODIOXIN-5-OL", "inchikey": "IGXSSRPZRAIXQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-3,9H,4-5H2", "smiles": "Oc1c2OCCOc2ccc1"}, {"compound_id": 3237253, "pref_name": "2-(4,5-DIHYDRO-5-OXO-3-PHENYL-1H-PYRAZOL-1-YL)BENZENESULPHONIC ACID", "inchikey": "LJMVVICUDHEKNL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12N2O4S/c18-15-10-12(11-6-2-1-3-7-11)16-17(15)13-8-4-5-9-14(13)22(19,20)21/h1-9H,10H2,(H,19,20,21)", "smiles": "O=C1N(N=C(C=2C=CC=CC2)C1)C=3C=CC=CC3S(=O)(=O)O"}, {"compound_id": 3228396, "pref_name": "3-METHYLBUT-2-ENAL", "inchikey": "SEPQTYODOKLVSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3", "smiles": "CC(C)=CC=O"}, {"compound_id": 3242192, "pref_name": "HYDROXYOCTYLOXOSTANNANE", "inchikey": "PTEQOGYHCSJZIZ-UHFFFAOYSA-M", "inchi": "InChI=1/C8H17.H2O.O.Sn/c1-3-5-7-8-6-4-2;;;/h1,3-8H2,2H3;1H2;;/q;;;+1/p-1/rC8H18O2Sn/c1-2-3-4-5-6-7-8-11(9)10/h9H,2-8H2,1H3", "smiles": "O=[Sn](O)CCCCCCCC"}, {"compound_id": 3442518, "pref_name": "N1-(((5R,6S,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)METHYL)-N12-(((5S,6R)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)METHYL)DODECANE-1,12-DIAMINE", "inchikey": "FYHVXCHORCBXTP-KHFCRRTKSA-N", "inchi": "InChI=1S/C30H56N2O8/c1-29(2)37-25-23(33-5)21(35-27(25)39-29)19-31-17-15-13-11-9-7-8-10-12-14-16-18-32-20-22-24(34-6)26-28(36-22)40-30(3,4)38-26/h21-28,31-32H,7-20H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+", "smiles": "CO[C@@H]1[C@H](CNCCCCCCCCCCCCNC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)O[C@H]4OC(C)(C)O[C@@H]14"}, {"compound_id": 3260122, "pref_name": "2,6-BIS[3-(4-AZIDOPHENYL)-2-PROPENYLIDENE]-4-METHYLCYCLOHEXAN-1-ONE", "inchikey": "CQKOEPBDZWNFFC-UHFFFAOYSA-N", "inchi": "InChI=1/C25H22N6O/c1-18-16-21(6-2-4-19-8-12-23(13-9-19)28-30-26)25(32)22(17-18)7-3-5-20-10-14-24(15-11-20)29-31-27/h2-15,18H,16-17H2,1H3", "smiles": "[N-]=[N+]=NC1=CC=C(C=CC=C2C(=O)C(=CC=CC3=CC=C(N=[N+]=[N-])C=C3)CC(C)C2)C=C1"}, {"compound_id": 3451231, "pref_name": "3-(2-MORPHOLINOETHYLAMINO)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "AFFQWFQGIBKUOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O2/c25-20-17-8-4-5-9-18(17)22-19(16-6-2-1-3-7-16)24(20)21-10-11-23-12-14-26-15-13-23/h1-9,21H,10-15H2", "smiles": "O=C1N(NCCN2CCOCC2)C(=Nc3ccccc13)c4ccccc4"}, {"compound_id": 3227567, "pref_name": "TRIMETHYL[2-(1-OXOPROPOXY)ETHYL]AMMONIUM BROMIDE", "inchikey": "UTLQQOHOKLDRSX-UHFFFAOYSA-M", "inchi": "InChI=1/C8H18NO2.BrH/c1-5-8(10)11-7-6-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].CCC(=O)OCC[N+](C)(C)C"}, {"compound_id": 3445285, "pref_name": "4-(2-HYDROXYPHENYL)-6-(3'-CHLOROPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "KOSHHXMFBPRKDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O/c17-11-5-3-4-10(8-11)13-9-14(20-16(18)19-13)12-6-1-2-7-15(12)21/h1-9,21H,(H2,18,19,20)", "smiles": "Nc1nc(cc(n1)c2ccccc2O)c3cccc(Cl)c3"}, {"compound_id": 3203545, "pref_name": "O-\u00df-D-FRUCTOFURANOSYL-(2<U+2192>6)-\u00df-D-FRUCTOFURANOSYL-A-D-GLUCOPYRANOSIDE", "inchikey": "HQFMTRMPFIZQJF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2", "smiles": "OCC1OC(OCC2OC(OC3(OC(CO)C(O)C3O)CO)C(O)C(O)C2O)(CO)C(O)C1O"}, {"compound_id": 2322457, "pref_name": "LETAXABAN", "inchikey": "GEHAEMCVKDPMKO-HXUWFJFHSA-N", "inchi": "InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1", "smiles": "O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1"}, {"compound_id": 3260587, "pref_name": "2-CHLORONAPHTHALENE", "inchikey": "CGYGETOMCSJHJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H", "smiles": "Clc1ccc2ccccc2c1"}, {"compound_id": 3239245, "pref_name": "1-(4-METHOXYPHENYL)ETHANAMINE", "inchikey": "JTDGKQNNPKXKII-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3", "smiles": "COc1ccc(cc1)C(C)N"}, {"compound_id": 3436811, "pref_name": "4-[2-(1H-INDOL-3-YL)ETHYL]-5-(4-METHYLBENZYL)-2-[(4-AMINO-5-SULFANYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "YUCCNCUKYRMDNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N8OS/c1-15-6-8-16(9-7-15)12-20-28-30(14-21-26-27-22(33)31(21)24)23(32)29(20)11-10-17-13-25-19-5-3-2-4-18(17)19/h2-9,13,25H,10-12,14,24H2,1H3,(H,27,33)", "smiles": "Cc1ccc(CC2=NN(Cc3nnc(S)n3N)C(=O)N2CCc4c[nH]c5ccccc45)cc1"}, {"compound_id": 3249975, "pref_name": "(4-CHLOROBUTYL)BENZENE", "inchikey": "FLLZCZIHURYEQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13Cl/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2", "smiles": "ClCCCCc1ccccc1"}, {"compound_id": 3233373, "pref_name": "ALPHA-CYPERMETHRIN", "inchikey": "KAATUXNTWXVJKI-WSTZPKSXSA-N", "inchi": "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/s2", "smiles": "CC1(C(C1C(=O)OC(C#N)c2cccc(c2)Oc3ccccc3)C=C(Cl)Cl)C"}, {"compound_id": 3248127, "pref_name": "2-(3,4-DIHYDROXYPHENYL)-5,6,7,8-TETRAMETHOXYCHROMEN-4-ONE", "inchikey": "ZDLYNMZEAFURQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O8/c1-23-15-14-12(22)8-13(9-5-6-10(20)11(21)7-9)27-16(14)18(25-3)19(26-4)17(15)24-2/h5-8,20-21H,1-4H3", "smiles": "COc1c2c(=O)cc(c3ccc(c(c3)O)O)oc2c(c(c1OC)OC)OC"}, {"compound_id": 3204733, "pref_name": "GLUCOIBERIN (3-METHYLSULFINYLPROPYL-GS)", "inchikey": "PHYYADMVYQURSX-GEINXPCQSA-N", "smiles": "CS(=O)CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3450524, "pref_name": "4-(3-CHLORO-4-FLUOROPHENYL)-7-FLUORO-1H-BENZO[D][1,2]OXAZINE", "inchikey": "FXURBMJPTWGBSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClF2NO/c15-12-6-8(1-4-13(12)17)14-11-3-2-10(16)5-9(11)7-19-18-14/h1-6H,7H2", "smiles": "Fc1ccc2C(=NOCc2c1)c3ccc(F)c(Cl)c3"}, {"compound_id": 3253087, "pref_name": "5-[2-ETHOXY-5-(4-ETHYLPIPERAZINE-1-CARBONYL)PHENYL]-1-METHYL-3-PROPYL-1,4-DIHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE", "inchikey": "BNQTXDVBJLRWNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N6O3/c1-5-8-18-20-21(28(4)27-18)23(31)26-22(25-20)17-15-16(9-10-19(17)33-7-3)24(32)30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,31)", "smiles": "CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)N4CCN(CC4)CC)OCC)C"}, {"compound_id": 3205064, "pref_name": "PYRIMIDINE, 4,6-DIMETHOXY-5-NITRO-2-PHENYL-", "inchikey": "FWIMKFKYOGWCNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O4/c1-18-11-9(15(16)17)12(19-2)14-10(13-11)8-6-4-3-5-7-8/h3-7H,1-2H3", "smiles": "COc1nc(nc(OC)c1[N+](=O)[O-])c1ccccc1"}, {"compound_id": 2127129, "pref_name": "LADARIXIN", "inchikey": "DDLPYOCJHQSVSZ-SSDOTTSWSA-N", "inchi": "InChI=1S/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)/t7-/m1/s1", "smiles": "C[C@@H](C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1"}, {"compound_id": 3450098, "pref_name": "5-[[4-(4-METHYLBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "GKIMOTSMVRWASU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3S/c1-11-2-6-13(7-3-11)17(22)23-14-8-4-12(5-9-14)10-15-16(21)20-18(24)19-15/h2-9,15H,10H2,1H3,(H2,19,20,21,24)", "smiles": "Cc1ccc(cc1)C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3239509, "pref_name": "(-)-THALIDOMIDE ARENE OXIDE", "inchikey": "MNALUCRLHVMELD-UEJVZZJDSA-N", "inchi": "InChI=1S/C13H10N2O5/c16-10-2-1-7(11(17)14-10)15-12(18)5-3-8-9(20-8)4-6(5)13(15)19/h3-4,7-9H,1-2H2,(H,14,16,17)/t7-,8?,9?/m0/s1", "smiles": "C1CC(=NC(=O)[C@H]1N1C(=O)C2=CC3C(C=C2C1=O)O3)O"}, {"compound_id": 3207052, "pref_name": "P-NITROPHENYL 3-AMINO-4-METHOXYBENZENESULPHONATE", "inchikey": "MKBHZWMFTFVMOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O6S/c1-20-13-7-6-11(8-12(13)14)22(18,19)21-10-4-2-9(3-5-10)15(16)17/h2-8H,14H2,1H3", "smiles": "COc1c(N)cc(cc1)S(=O)(=O)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3438859, "pref_name": "3-(2-(6-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)PHENYL)-2-(2-NITROPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "WNCJZCDMUQKYML-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N4O3S/c1-14-10-11-17-18(12-14)25-22(24-17)15-6-2-4-8-19(15)26-21(28)13-31-23(26)16-7-3-5-9-20(16)27(29)30/h2-12,23H,13H2,1H3,(H,24,25)", "smiles": "Cc1ccc2nc([nH]c2c1)c3ccccc3N4C(SCC4=O)c5ccccc5[N+](=O)[O-]"}, {"compound_id": 3439979, "pref_name": "4-(4-(2-CHLOROETHYLAMINO)-6-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE", "inchikey": "CZMNJDMXFCGCCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClN7O2/c1-30-17-5-3-2-4-16(17)18(12-19(30)31)32-22-28-20(25-11-10-23)27-21(29-22)26-15-8-6-14(13-24)7-9-15/h2-9,12H,10-11H2,1H3,(H2,25,26,27,28,29)", "smiles": "CN1C(=O)C=C(Oc2nc(NCCCl)nc(Nc3ccc(cc3)C#N)n2)c4ccccc14"}, {"compound_id": 3211843, "pref_name": "2-NONENE, 1,1-DIETHOXY-", "inchikey": "MUWPHRMERVXBEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h11-13H,4-10H2,1-3H3/b12-11+", "smiles": "CCCCCC/C=C/C(OCC)OCC"}, {"compound_id": 3244125, "pref_name": "3,4,4A,5,8,8A-HEXAHYDRO-3',7'-DIMETHYLSPIRO[1,4-METHANONAPHTHALENE-2(1H),2'-OXIRANE]", "inchikey": "VKPRTBDRPNWOGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-8-3-4-11-10-6-13(12(11)5-8)14(7-10)9(2)15-14/h3,9-13H,4-7H2,1-2H3", "smiles": "CC1OC12CC3CC2C4CC(=CCC34)C"}, {"compound_id": 3460162, "pref_name": "2-(ETHYLSULFONYL)-5-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "KSHADEMAJAKNDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O4S2/c1-3-25(22,23)16-18-14-11(9(2)12(24-14)13(17)20)15(21)19(16)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,17,20)", "smiles": "CCS(=O)(=O)C1=Nc2sc(C(=O)N)c(C)c2C(=O)N1c3ccccc3"}, {"compound_id": 3212839, "pref_name": "2,2-BIS[[(1-OXOISONONYL)OXY]METHYL]-1,3-PROPANEDIYL DIISONONANOATE", "inchikey": "PPKAGMLCLQWXJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H76O8/c1-33(2)21-13-9-17-25-37(42)46-29-41(30-47-38(43)26-18-10-14-22-34(3)4,31-48-39(44)27-19-11-15-23-35(5)6)32-49-40(45)28-20-12-16-24-36(7)8/h33-36H,9-32H2,1-8H3", "smiles": "CC(C)CCCCCC(=O)OCC(COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C"}, {"compound_id": 2125628, "pref_name": "ZIPRASIDONE MESYLATE", "inchikey": "WLQZEFFFIUHSJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4OS.CH4O3S.3H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);3*1H2", "smiles": "CS(=O)(=O)O.O.O.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1"}, {"compound_id": 3450068, "pref_name": "5-[[4-(2-METHOXYBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "HEGXQPDWEUXGTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O4S/c1-23-15-5-3-2-4-13(15)17(22)24-12-8-6-11(7-9-12)10-14-16(21)20-18(25)19-14/h2-9,14H,10H2,1H3,(H2,19,20,21,25)", "smiles": "COc1ccccc1C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3248005, "pref_name": "3-METHYLHEPTAN-1-AL", "inchikey": "KKFRYFDYAVLCHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-3-4-5-8(2)6-7-9/h7-8H,3-6H2,1-2H3", "smiles": "O=CCC(C)CCCC"}, {"compound_id": 2320577, "pref_name": "MIBAMPATOR", "inchikey": "ULRDYYKSPCRXAJ-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1", "smiles": "CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1"}, {"compound_id": 3244664, "pref_name": "3,4,5,6,7,8-HEXAHYDRO-5,5,8,8-TETRAMETHYLANTHRACEN-1(2H)-ONE", "inchikey": "TUWBVBYVXBXGFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O/c1-17(2)8-9-18(3,4)15-11-13-12(10-14(15)17)6-5-7-16(13)19/h10-11H,5-9H2,1-4H3", "smiles": "CC1(C)CCC(C)(C)c2cc3c(CCCC3=O)cc12"}, {"compound_id": 2125915, "pref_name": "BAMBUTEROL", "inchikey": "ANZXOIAKUNOVQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3", "smiles": "CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1"}, {"compound_id": 3234894, "pref_name": "2-{[2-(4-AMINO-3,5-DICHLOROPHENYL)-2-HYDROXYETHYL]AMINO}-2-METHYLPROPAN-1-OLH (HYDROXYMETHYL CLENBUTEROL)", "inchikey": "BWURCANZQUYPLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18Cl2N2O2/c1-12(2,6-17)16-5-10(18)7-3-8(13)11(15)9(14)4-7/h3-4,10,16-18H,5-6,15H2,1-2H3", "smiles": "Clc1cc(cc(Cl)c1N)C(O)CNC(C)(C)CO"}, {"compound_id": 3255647, "pref_name": "SODIUM 2-[3-[[4,5-DIHYDRO-5-OXO-1,3-DIPHENYL-1H-PYRAZOL-4-YL]AZO]-4-HYDROXYBENZOYL]BENZOATE", "inchikey": "OBPXHPBPMVNHLV-UHFFFAOYSA-M", "inchi": "InChI=1/C29H20N4O5.Na/c34-24-16-15-19(27(35)21-13-7-8-14-22(21)29(37)38)17-23(24)30-31-26-25(18-9-3-1-4-10-18)32-33(28(26)36)20-11-5-2-6-12-20;/h1-17,26,34H,(H,37,38);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=CC1C(=O)C2=CC=C(O)C(N=NC3C(=O)N(N=C3C=4C=CC=CC4)C=5C=CC=CC5)=C2"}, {"compound_id": 3233387, "pref_name": "C12, 6 EO CARBOXYMETHYLATED ACID", "inchikey": "OMGPXNLURUJJPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O8/c1-2-3-4-5-6-7-8-9-10-11-12-27-13-14-28-15-16-29-17-18-30-19-20-31-21-22-32-23-24(25)26/h2-23H2,1H3,(H,25,26)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 2125755, "pref_name": "ALVESPIMYCIN HYDROCHLORIDE", "inchikey": "DFSYBWLNYPEFJK-IHLRWNDRSA-N", "inchi": "InChI=1S/C32H48N4O8.ClH/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8;/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40);1H/b11-9-,19-10+,21-16+;/t18-,20+,25+,26+,28-,30+;/m1./s1", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O.Cl"}, {"compound_id": 3454063, "pref_name": "N-(3,5-DICHLORO-4-(METHOXYMETHOXY)PHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "GXICOFUBQRUEBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14Cl2N2O3/c1-3-18-15-6-14-8-4-9(12)11(10(13)5-8)17-7-16-2/h4-6H,3,7H2,1-2H3,(H,14,15)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(OCOC)c(Cl)c1"}, {"compound_id": 3446962, "pref_name": "(+/-)-O-SYN-1-(2-CHLOROBENZYLOXY)-2-N-PENTYL-2,3-EPOXYCYCLOPENTANE", "inchikey": "MODVOZROLCUPOG-IXDOHACOSA-N", "inchi": "InChI=1S/C17H23ClO2/c1-2-3-6-11-17-15(9-10-16(17)20-17)19-12-13-7-4-5-8-14(13)18/h4-5,7-8,15-16H,2-3,6,9-12H2,1H3/t15-,16+,17-/m1/s1", "smiles": "CCCCC[C@]12O[C@H]1CC[C@H]2OCc3ccccc3Cl"}, {"compound_id": 3456549, "pref_name": "5-BIPHENYL-4-YL-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "AASAYAXVIVGERS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16NO2PS/c1-17-19(20)16-11-15(18-19)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,16,20)", "smiles": "COP1(=S)NCC(O1)c2ccc(cc2)c3ccccc3"}, {"compound_id": 3221832, "pref_name": "MK 0591", "inchikey": "NZOONKHCNQFYCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)", "smiles": "CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13"}, {"compound_id": 2321399, "pref_name": "SNX 5422", "inchikey": "AVDSOVJPJZVBTC-CTYIDZIISA-N", "inchi": "InChI=1S/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)/t13-,15-", "smiles": "CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](OC(=O)CN)CC4)c3)c2C1"}, {"compound_id": 3458543, "pref_name": "1-(2-HYDROXYETHOXY)-5-METHYL-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "FOHIOQJKSILIEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3S2/c1-9-11(17)14-13(19)15(18-8-7-16)12(9)20-10-5-3-2-4-6-10/h2-6,16H,7-8H2,1H3,(H,14,17,19)", "smiles": "CC1=C(Sc2ccccc2)N(OCCO)C(=S)NC1=O"}, {"compound_id": 3230488, "pref_name": "(R)-WARFARIN", "inchikey": "QTXVAVXCBMYBJW-OAHLLOKOSA-N", "inchi": "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3/t15-/m1/s1", "smiles": "CC(=O)C[C@H](c1ccccc1)c1c(=O)c2ccccc2oc1O"}, {"compound_id": 3262077, "pref_name": "GLYCINE, N,N-BIS(CARBOXYMETHYL)-, TRISODIUM SALT", "inchikey": "DZCAZXAJPZCSCU-UHFFFAOYSA-K", "smiles": "[Na+].[Na+].[Na+].[O-]C(=O)CN(CC([O-])=O)CC([O-])=O"}, {"compound_id": 3223881, "pref_name": "BENZENAMINE, 4-[(2-CHLORO-4-NITROPHENYL)AZO]-N-ETHYL-N-(2-PHENOXYETHYL)-", "inchikey": "FPZLDEMJTIKTJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN4O3/c1-2-26(14-15-30-20-6-4-3-5-7-20)18-10-8-17(9-11-18)24-25-22-13-12-19(27(28)29)16-21(22)23/h3-13,16H,2,14-15H2,1H3/b25-24-", "smiles": "CCN(CCOc1ccccc1)c1ccc(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3458034, "pref_name": "1-BENZYL-3-{(BIS(2-CHLOROETHYL)AMINO)CARBAMOYL}-1,4-DIHYDROPYRIDINE", "inchikey": "LVVYFOPQOCVXAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20Cl2N2O/c18-8-11-21(12-9-19)17(22)16-7-4-10-20(14-16)13-15-5-2-1-3-6-15/h1-6,10,14H,7-9,11-13H2", "smiles": "ClCCN(CCCl)C(=O)C1=CN(Cc2ccccc2)C=CC1"}, {"compound_id": 3205983, "pref_name": "NEOPETASITENINE", "inchikey": "RNNVXCSFOWGBQP-MWTIQZJTSA-N", "inchi": "InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1", "smiles": "C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(C3=O)/COC(=O)[C@]1(C)OC(=O)C)C"}, {"compound_id": 3431991, "pref_name": "DIENOCHLOR", "inchikey": "LWLJUMBEZJHXHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10Cl10/c11-1-2(12)6(16)9(19,5(1)15)10(20)7(17)3(13)4(14)8(10)18", "smiles": "ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl"}, {"compound_id": 3459037, "pref_name": "4'-CHLOROBENZALDEHYDE-THIOSEMICARBAZONE", "inchikey": "FABQYDLGFZXBIK-WZUFQYTHSA-N", "inchi": "InChI=1S/C8H8ClN3S/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5-", "smiles": "NC(=S)N\\N=C/c1ccc(Cl)cc1"}, {"compound_id": 3208179, "pref_name": "DISODIUM HYDROGEN -7-[[4-AMINO-2-[(AMINOCARBONYL)AMINO]PHENYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONATE", "inchikey": "UYJDHSGEGWMTLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N5O10S3/c18-9-1-2-12(13(5-9)20-17(19)23)21-22-14-7-11-8(4-16(14)35(30,31)32)3-10(33(24,25)26)6-15(11)34(27,28)29/h1-7H,18H2,(H3,19,20,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)", "smiles": "[Na+].[Na+].NC(=O)Nc1cc(N)ccc1N=Nc2cc3c(cc(cc3[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc2[S](O)(=O)=O"}, {"compound_id": 3245117, "pref_name": "N-ETHYLMORPHOLINE", "inchikey": "HVCNXQOWACZAFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO/c1-2-7-3-5-8-6-4-7/h2-6H2,1H3", "smiles": "CCN1CCOCC1"}, {"compound_id": 3437310, "pref_name": "3-(4-CHLOROPHENYL)-6,6-DICYCLOHEXYL-3-METHOXY-3,6-DIHYDRO-2H-PYRAN", "inchikey": "VMJUVHSYYVYJKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33ClO2/c1-26-23(19-12-14-22(25)15-13-19)16-17-24(27-18-23,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h12-17,20-21H,2-11,18H2,1H3", "smiles": "COC1(COC(C=C1)(C2CCCCC2)C3CCCCC3)c4ccc(Cl)cc4"}, {"compound_id": 3244816, "pref_name": "BENZENE, 1-CHLORO-2-(4-NITROPHENOXY)- (9CI)", "inchikey": "YRXPWHHZVCKCLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNO3/c13-11-3-1-2-4-12(11)17-10-7-5-9(6-8-10)14(15)16/h1-8H", "smiles": "[O-][N+](=O)c1ccc(Oc2c(Cl)cccc2)cc1"}, {"compound_id": 3261171, "pref_name": "ALPHA,ALPHA,ALPHA,ALPHA,ALPHA,ALPHA-HEXAFLUORO-2,5-XYLIDINE", "inchikey": "XWMVIJUAZAEWIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F6N/c9-7(10,11)4-1-2-5(6(15)3-4)8(12,13)14/h1-3H,15H2", "smiles": "Nc1cc(ccc1C(F)(F)F)C(F)(F)F"}, {"compound_id": 3249329, "pref_name": "N-ETHYL-N-[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]PROPAN-2-AMINE", "inchikey": "VVEQXDHSGNBFLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O/c1-5-18(12(2)3)9-8-13-11-17-16-7-6-14(19-4)10-15(13)16/h6-7,10-12,17H,5,8-9H2,1-4H3", "smiles": "CCN(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C"}, {"compound_id": 3245335, "pref_name": "2'-AMINO-6'-(DIETHYLAMINO)SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "MBOWATUGNDUMSN-UHFFFAOYSA-N", "inchi": "InChI=1/C24H22N2O3/c1-3-26(4-2)16-10-11-19-22(14-16)28-21-12-9-15(25)13-20(21)24(19)18-8-6-5-7-17(18)23(27)29-24/h5-14H,3-4,25H2,1-2H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C(N)C=C42)N(CC)CC)C=5C=CC=CC15"}, {"compound_id": 3430383, "pref_name": "2-ETHYL-3-(4-FLUORO-PHENYL)-3H-QUINAZOLIN-4-ONE ", "inchikey": "BODVTRLJJYPOGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FN2O/c1-2-15-18-14-6-4-3-5-13(14)16(20)19(15)12-9-7-11(17)8-10-12/h3-10H,2H2,1H3", "smiles": "CCC1=Nc2ccccc2C(=O)N1c3ccc(F)cc3"}, {"compound_id": 3219914, "pref_name": "ROXATIDINE", "inchikey": "BCCREUFCSIMJFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21)", "smiles": "OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1"}, {"compound_id": 3438252, "pref_name": "3,5-BIS(4-BROMOPHENYL)-1-PHENYL-4,5-DIHYDRO-1HPYRAZOLE", "inchikey": "JEDHOUQQONVHNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16Br2N2/c22-17-10-6-15(7-11-17)20-14-21(16-8-12-18(23)13-9-16)25(24-20)19-4-2-1-3-5-19/h1-13,21H,14H2", "smiles": "Brc1ccc(cc1)C2CC(=NN2c3ccccc3)c4ccc(Br)cc4"}, {"compound_id": 3227466, "pref_name": "ISOPROPYL METHYL DISULPHIDE", "inchikey": "MRCFHOIQEFOJEC-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10S2/c1-4(2)6-5-3/h4H,1-3H3", "smiles": "S(SC(C)C)C"}, {"compound_id": 3217689, "pref_name": "1,3,3,5,5-PENTAMETHYLCYCLOHEXANOL", "inchikey": "BMRINMQQUFUCHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-9(2)6-10(3,4)8-11(5,12)7-9/h12H,6-8H2,1-5H3", "smiles": "CC1(C)CC(C)(C)CC(C)(O)C1"}, {"compound_id": 3210313, "pref_name": "A-(ETHOXYMETHYL)BENZYL ALCOHOL", "inchikey": "XSBXONDDSWGYMG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c1-2-12-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3", "smiles": "OC(C=1C=CC=CC1)COCC"}, {"compound_id": 3246103, "pref_name": "2-CYCLOOCTYL-6-CYCLOPENTYLPHENOL", "inchikey": "SPYCTJYQSHLVPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O/c20-19-17(15-9-4-2-1-3-5-10-15)13-8-14-18(19)16-11-6-7-12-16/h8,13-16,20H,1-7,9-12H2", "smiles": "Oc1c(cccc1C1CCCC1)C1CCCCCCC1"}, {"compound_id": 3427776, "pref_name": "(S,E)-2-ETHOXY-3-(4-(3-(4-FLUOROPHENYL)-3-PHENYLALLYLOXY)PHENYL)PROPANOIC ACID ", "inchikey": "SNMFWHCQPZSLEZ-WWNGRIQCSA-N", "inchi": "InChI=1S/C26H25FO4/c1-2-30-25(26(28)29)18-19-8-14-23(15-9-19)31-17-16-24(20-6-4-3-5-7-20)21-10-12-22(27)13-11-21/h3-16,25H,2,17-18H2,1H3,(H,28,29)/b24-16+/t25-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OC\\C=C(/c2ccccc2)\\c3ccc(F)cc3)cc1)C(=O)O"}, {"compound_id": 2123676, "pref_name": "DIATRIZOATE MEGLUMINE", "inchikey": "MIKKOBKEXMRYFQ-WZTVWXICSA-N", "inchi": "InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3458173, "pref_name": "4-ACETAMIDOPHENYL-2-[{2-(NITROOXY)ETHYL}(PHENYL)AMINO]BENZOATE", "inchikey": "JWQSCPLRWWQDCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O6/c1-17(27)24-18-11-13-20(14-12-18)32-23(28)21-9-5-6-10-22(21)25(15-16-31-26(29)30)19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,24,27)", "smiles": "CC(=O)Nc1ccc(OC(=O)c2ccccc2N(CCO[N+](=O)[O-])c3ccccc3)cc1"}, {"compound_id": 3427009, "pref_name": "(+/-)-7-(DIPROPYLAMINO)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL ", "inchikey": "BLYMJBIZMIGWFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3", "smiles": "CCCN(CCC)C1CCc2ccc(O)cc2C1"}, {"compound_id": 2321043, "pref_name": "SPECTINOMYCIN", "inchikey": "UNFWWIHTNXNPBV-WXKVUWSESA-N", "inchi": "InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1", "smiles": "CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O"}, {"compound_id": 3247181, "pref_name": "1-AMINO-8-NITROPYRENE", "inchikey": "WGVCNGPAJHVJKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N2O2/c17-13-7-3-9-1-2-10-4-8-14(18(19)20)12-6-5-11(13)15(9)16(10)12/h1-8H,17H2", "smiles": "c1cc2ccc(c3ccc4c(ccc1c4c23)N)N(=O)=O"}, {"compound_id": 3436109, "pref_name": "(R)-11-AMINO-12-(4-FLUOROPHENYL)-3,3-DIMETHYL-3,4,5,7,8,9,10,12-OCTAHYDRODIBENZO[B,G][1,8]NAPHTHYRIDIN-1(2H)-ONE", "inchikey": "PSKJUZDQNUFRGS-IBGZPJMESA-N", "inchi": "InChI=1S/C24H26FN3O/c1-24(2)11-17-20(18(29)12-24)19(13-7-9-14(25)10-8-13)21-22(26)15-5-3-4-6-16(15)27-23(21)28-17/h7-10,19H,3-6,11-12H2,1-2H3,(H3,26,27,28)/t19-/m0/s1", "smiles": "CC1(C)CC(=O)C2=C(C1)Nc3nc4CCCCc4c(N)c3[C@H]2c5ccc(F)cc5"}, {"compound_id": 3194180, "pref_name": "ICOSANAMIDE", "inchikey": "OOCSVLHOTKHEFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H2,21,22)", "smiles": "O=C(N)CCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3208400, "pref_name": "3-FLUOROBENZAL BROMIDE", "inchikey": "ZIAHZFPHXNQNQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Br2F/c8-7(9)5-2-1-3-6(10)4-5/h1-4,7H", "smiles": "Fc1cccc(c1)C(Br)Br"}, {"compound_id": 3443640, "pref_name": "7,7-DIMETHYL-2-THIOXO-4-(2-THIOXO-1,2-DIHYDROQUINOLIN-3-YL)-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "GWAQPQRAMVJXFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3OS2/c1-19(2)8-13-15(14(23)9-19)16(22-18(25)21-13)11-7-10-5-3-4-6-12(10)20-17(11)24/h3-7,16H,8-9H2,1-2H3,(H,20,24)(H2,21,22,25)", "smiles": "CC1(C)CC2=C(C(NC(=S)N2)C3=Cc4ccccc4NC3=S)C(=O)C1"}, {"compound_id": 3427172, "pref_name": "2,6-DIETHYL-N-(IMIDAZOLIDIN-2-YLIDENE)ANILINE ", "inchikey": "IALHTUPVRAQZFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3/c1-3-10-6-5-7-11(4-2)12(10)16-13-14-8-9-15-13/h5-7H,3-4,8-9H2,1-2H3,(H2,14,15,16)", "smiles": "CCc1cccc(CC)c1NC2=NCCN2"}, {"compound_id": 3211378, "pref_name": "((OXYBIS(ETHANE-2,1-DIYL))BIS(OXY))BIS(ETHANE-2,1-DIYL) DIDODECANOATE", "inchikey": "YZXXSTDPSIPVKU-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCOCCOC(=O)CCCCCCCCCCC"}, {"compound_id": 3208226, "pref_name": "BUTANE, 1-ISOTHIOCYANATO-", "inchikey": "LIMQQADUEULBSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3", "smiles": "CCCCN=C=S"}, {"compound_id": 3200003, "pref_name": "2,5-BIS(DODECYLDITHIO)-1,3,4-THIADIAZOLE", "inchikey": "ZBADMMCYTSORHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50N2S5/c1-3-5-7-9-11-13-15-17-19-21-23-29-32-25-27-28-26(31-25)33-30-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCCCCSSc1nnc(SSCCCCCCCCCCCC)s1"}, {"compound_id": 3442904, "pref_name": "DI-O-CHLOROPROPIONYLETHYL CURCUMIN", "inchikey": "ZJWVTUKFWUMRFK-NXZHAISVSA-N", "inchi": "InChI=1S/C29H30Cl2O8/c1-3-36-26-17-20(7-11-24(26)38-28(34)13-15-30)5-9-22(32)19-23(33)10-6-21-8-12-25(27(18-21)37-4-2)39-29(35)14-16-31/h5-12,17-18H,3-4,13-16,19H2,1-2H3/b9-5+,10-6+", "smiles": "CCOc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CCCl)c(OCC)c2)ccc1OC(=O)CCCl"}, {"compound_id": 3457590, "pref_name": "ACONITANE-6,10-DIOL,20-ETHYL-4-METHYL-7,8-(METHYLENEBIS(OXY))-1,14,16-TRIMETHOXY-6-ACETATE(1-ALPHA,6-BETA,14-ALPHA,16-BETA)", "inchikey": "DTTPWCNKTMQMTE-OJQGQUOWSA-N", "inchi": "InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22?,23+,24+,25-,26-,27+/m1/s1", "smiles": "CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]2[C@H](OC(=O)C)[C@]5(OCO[C@@]56C[C@H](OC)[C@H]7C[C@]3(O)[C@@H]6[C@H]7OC)C14"}, {"compound_id": 3458122, "pref_name": "4-(3-BENZOYL-2,4-DIOXO-THIAZOLIDIN-5-YLIDENEMETHYL)-N-(4-PHENYL-THIAZOL-2-YL)-BENZENESULFONAMIDE", "inchikey": "KKHNITADUYUKRF-JCMHNJIXSA-N", "inchi": "InChI=1S/C26H17N3O5S3/c30-23(19-9-5-2-6-10-19)29-24(31)22(36-26(29)32)15-17-11-13-20(14-12-17)37(33,34)28-25-27-21(16-35-25)18-7-3-1-4-8-18/h1-16H,(H,27,28)/b22-15-", "smiles": "O=C(N1C(=O)S\\C(=C/c2ccc(cc2)S(=O)(=O)Nc3nc(cs3)c4ccccc4)\\C1=O)c5ccccc5"}, {"compound_id": 3238174, "pref_name": "C10-SPC", "inchikey": "JGRCUWRTODYDCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O5S/c1-13(7-5-3-2-4-6-8-16(17)18)14-9-11-15(12-10-14)22(19,20)21/h9-13H,2-8H2,1H3,(H,17,18)(H,19,20,21)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCCCCCC(=O)O)C"}, {"compound_id": 2321167, "pref_name": "ASAPIPRANT", "inchikey": "ZMZNWNTZRWXTJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29)", "smiles": "CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncco4)c(OCC(=O)O)c3)CC2)cc1"}, {"compound_id": 3232415, "pref_name": "NONAFLUORO-TERT-BUTANOL", "inchikey": "XZNOAVNRSFURIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H", "smiles": "C(C(F)(F)F)(C(F)(F)F)(C(F)(F)F)O"}, {"compound_id": 3249407, "pref_name": "TRIS(2,3-EPOXYPROPYL)ISOCYANURATE", "inchikey": "OUPZKGBUJRBPGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2", "smiles": "C1C(O1)CN2C(=O)N(C(=O)N(C2=O)CC3CO3)CC4CO4"}, {"compound_id": 3234147, "pref_name": "N-(A,A-DIMETHYLPHENETHYL)FORMAMIDE", "inchikey": "VDURGCJDOKTFHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO/c1-11(2,12-9-13)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,13)", "smiles": "O=CNC(C)(C)CC=1C=CC=CC1"}, {"compound_id": 3193122, "pref_name": "PRIMIN", "inchikey": "WLWIMKWZMGJRBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3", "smiles": "CCCCCC1=CC(=O)C=C(OC)C1=O"}, {"compound_id": 3212561, "pref_name": "(S)-PHENYL(((2,2,2-TRICHLOROETHOXY)CARBONYL)AMINO)ACETIC ACID", "inchikey": "LROKCBKQEZCUKI-QMMMGPOBSA-N", "inchi": "InChI=1S/C11H10Cl3NO4/c12-11(13,14)6-19-10(18)15-8(9(16)17)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)/t8-/m0/s1", "smiles": "OC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)c1ccccc1"}, {"compound_id": 3192858, "pref_name": "BENZOIC ACID, 2-[(2-PENTYL-2-NONENYLIDENE)AMINO]-, METHYL ESTER", "inchikey": "IAHAHMKOSPDZNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H33NO2/c1-4-6-8-9-11-15-19(14-10-7-5-2)18-23-21-17-13-12-16-20(21)22(24)25-3/h12-13,15-18H,4-11,14H2,1-3H3/b19-15-,23-18+", "smiles": "CCCCCC/C=C(/CCCCC)C=Nc1ccccc1C(=O)OC"}, {"compound_id": 3460721, "pref_name": "3-(4-(5-(4-(DIMETHYLAMINO)PHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "KOJSVHMBEKXPTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H29N5O2/c1-22-34-29-12-8-7-11-28(29)33(40)37(22)27-19-15-25(16-20-27)32(39)38-31(24-13-17-26(18-14-24)36(2)3)21-30(35-38)23-9-5-4-6-10-23/h4-20,31H,21H2,1-3H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)N4C(=Nc5ccccc5C4=O)C)c6ccccc6"}, {"compound_id": 3252545, "pref_name": "C17, 6 EO CARBOXYMETHYLATED ACID", "inchikey": "TYSWBOZHBHYXMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H58O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-18-19-33-20-21-34-22-23-35-24-25-36-26-27-37-28-29(30)31/h2-28H2,1H3,(H,30,31)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3239376, "pref_name": "ISOBORNYL PROPIONATE", "inchikey": "FAFMZORPAAGQFV-BREBYQMCSA-N", "inchi": "InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m1/s1", "smiles": "CCC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C"}, {"compound_id": 3207356, "pref_name": "1,2:13,14-DIEPOXYTETRADECANE", "inchikey": "GMOUFZQRQCICEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1(3-5-7-9-13-11-15-13)2-4-6-8-10-14-12-16-14/h13-14H,1-12H2", "smiles": "C(CCCCCC1CO1)CCCCC2CO2"}, {"compound_id": 2123168, "pref_name": "BENZQUINAMIDE HYDROCHLORIDE", "inchikey": "KZLNXGBVFTWMPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N2O5.ClH/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25;/h10-11,17-19H,6-9,12-13H2,1-5H3;1H", "smiles": "CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O.Cl"}, {"compound_id": 3229644, "pref_name": "BIS[2-(METHOXYCARBONYL)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL] 2,4-DIPHENYLCYCLOBUTANE-1,3-DICARBOXYLATE, STEREOISOMER", "inchikey": "BUOSLGZEBFSUDD-UHFFFAOYSA-N", "inchi": "InChI=1/C38H46N2O8/c1-39-23-15-17-25(39)31(35(41)45-3)27(19-23)47-37(43)33-29(21-11-7-5-8-12-21)34(30(33)22-13-9-6-10-14-22)38(44)48-28-20-24-16-18-26(40(24)2)32(28)36(42)46-4/h5-14,23-34H,15-20H2,1-4H3", "smiles": "O=C(OC)C1C(OC(=O)C2C(C=3C=CC=CC3)C(C(=O)OC4CC5N(C)C(CC5)C4C(=O)OC)C2C=6C=CC=CC6)CC7N(C)C1CC7"}, {"compound_id": 3252502, "pref_name": "3-(2-CHLORO-3-THIENYL)-5-METHYLISOXAZOLE-4-CARBOXYLIC ACID", "inchikey": "PJPKUIGUNDJSLO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6ClNO3S/c1-4-6(9(12)13)7(11-14-4)5-2-3-15-8(5)10/h2-3H,1H3,(H,12,13)", "smiles": "O=C(O)C=1C(=NOC1C)C=2C=CSC2Cl"}, {"compound_id": 3223638, "pref_name": "ETHANE, 1-(2-CHLOROETHOXY)-2-ETHOXY-", "inchikey": "NDDRUUNXMMRCIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13ClO2/c1-2-8-5-6-9-4-3-7/h2-6H2,1H3", "smiles": "CCOCCOCCCl"}, {"compound_id": 3212622, "pref_name": "5-[1-METHYL-2-(3-METHYL-2(3H)-BENZOXAZOL-1-YLIDENE)ETHYLIDENE]-4-OXO-2-THIOXO-3-OXAZOLIDINEETHANESULPHONIC ACID", "inchikey": "WALBVDGKOSRRIN-ITAGJCAXSA-N", "inchi": "InChI=1S/C16H16N2O6S2/c1-10(9-13-17(2)11-5-3-4-6-12(11)23-13)14-15(19)18(16(25)24-14)7-8-26(20,21)22/h3-6,9H,7-8H2,1-2H3,(H,20,21,22)/b13-9+,14-10-", "smiles": "CN1C(Oc2ccccc12)=C/C(C)=C/3OC(=S)N(CC[S](O)(=O)=O)C3=O"}, {"compound_id": 3206456, "pref_name": "5-AMINO-2-METHYLBENZENESULFONIC ACID", "inchikey": "BRKFTWHPLMMNHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)", "smiles": "Cc1ccc(N)cc1S(O)(=O)=O"}, {"compound_id": 3444044, "pref_name": "DODECANOYL ACETAL SODIUM SULFITE", "inchikey": "WEFFNAOSGJCISM-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)20(17,18)19;/h14,16H,2-12H2,1H3,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCC(=O)CC(O)S(=O)(=O)[O-]"}, {"compound_id": 3200677, "pref_name": "ACETAMIDE, N-(5-((PHENYLMETHYL)THIO)-1,3,4-THIADIAZOL-2-YL)-", "inchikey": "CXGNGMANBKYIEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3OS2/c1-8(15)12-10-13-14-11(17-10)16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,13,15)", "smiles": "CC(=O)Nc1nnc(SCc2ccccc2)s1"}, {"compound_id": 3210899, "pref_name": "3-(TRIETHOXYSILYL)PROPANETHIOL", "inchikey": "DCQBZYNUSLHVJC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H22O3SSi/c1-4-10-14(11-5-2,12-6-3)9-7-8-13/h13H,4-9H2,1-3H3", "smiles": "SCCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3202425, "pref_name": "METHYL PERFLUOROHEPTANOATE", "inchikey": "JHROQORAJUWVCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3F13O2/c1-23-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H3", "smiles": "COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3199637, "pref_name": "2,2'-[[4-[(6-METHOXYBENZOTHIAZOL-2-YL)AZO]PHENYL]IMINO]BISETHANOL", "inchikey": "SJZTZHPYEJPQME-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N4O3S/c1-25-15-6-7-16-17(12-15)26-18(19-16)21-20-13-2-4-14(5-3-13)22(8-10-23)9-11-24/h2-7,12,23-24H,8-11H2,1H3", "smiles": "OCCN(C1=CC=C(N=NC2=NC=3C=CC(OC)=CC3S2)C=C1)CCO"}, {"compound_id": 3218329, "pref_name": "BICYCLO[3.1.1]HEPT-2-ENE-2-METHANOL, 6,6-DIMETHYL-, 2-ACETATE, (1S,5R)-", "inchikey": "BKATZVAUANSCKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3", "smiles": "CC(=O)OCC1=CCC2CC1C2(C)C"}, {"compound_id": 3436736, "pref_name": "N1-(3-CHLOROBENZYLIDENE)TOLYLHYDRAZIDE", "inchikey": "OGDVSNHPDDBDMX-LICLKQGHSA-N", "inchi": "InChI=1S/C15H13ClN2O/c1-11-5-7-13(8-6-11)15(19)18-17-10-12-3-2-4-14(16)9-12/h2-10H,1H3,(H,18,19)/b17-10+", "smiles": "Cc1ccc(cc1)C(=O)N\\N=C\\c2cccc(Cl)c2"}, {"compound_id": 3259575, "pref_name": "2-METHOXY-4-[(4-NITROPHENYL)AZO]ANILINE", "inchikey": "UXLCBMUEIPAQSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O3/c1-20-13-8-10(4-7-12(13)14)16-15-9-2-5-11(6-3-9)17(18)19/h2-8H,14H2,1H3/b16-15+", "smiles": "COc1c(N)ccc(c1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 2320020, "pref_name": "ANDROGRAPHOLIDE", "inchikey": "BOJKULTULYSRAS-OTESTREVSA-N", "inchi": "InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1", "smiles": "C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O"}, {"compound_id": 2321841, "pref_name": "RIFAMYCIN SODIUM", "inchikey": "YVOFSHPIJOYKSH-NLYBMVFSSA-M", "inchi": "InChI=1S/C37H47NO12.Na/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41;/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46);/q;+1/p-1/b11-10+,14-13+,17-12-;/t16-,18+,19+,20+,25-,29-,30+,33+,37-;/m0./s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.[Na+]"}, {"compound_id": 3217677, "pref_name": "5-(P-METHYLPHENYL)-5-PHENYLHYDANTOIN", "inchikey": "WPAPSGQWYNPWCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2/c1-11-7-9-13(10-8-11)16(12-5-3-2-4-6-12)14(19)17-15(20)18-16/h2-10H,1H3,(H2,17,18,19,20)", "smiles": "Cc1ccc(cc1)C1(NC(=O)NC1=O)c1ccccc1"}, {"compound_id": 3433313, "pref_name": "5-AMINO-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-7-(4-NITROPHENYL)-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "MVLSCVVCMPERLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClN7O4/c21-16-6-1-12(10-24-16)11-25-7-8-26-19(23)15(9-22)17(18(20(25)26)28(31)32)13-2-4-14(5-3-13)27(29)30/h1-6,10,17H,7-8,11,23H2", "smiles": "NC1=C(C#N)C(C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3235357, "pref_name": "4-HYDROXY-N,N DIETHYLTRYPTAMINE", "inchikey": "OHHYMKDBKJPILO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O/c1-3-16(4-2)9-8-11-10-15-12-6-5-7-13(17)14(11)12/h5-7,10,15,17H,3-4,8-9H2,1-2H3", "smiles": "CCN(CC)CCC1=CNC2=C1C(=CC=C2)O"}, {"compound_id": 3254027, "pref_name": "2-METHOXY-1-NAPHTHONITRILE", "inchikey": "KPIZWRFKCSLGQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-7H,1H3", "smiles": "COc1ccc2ccccc2c1C#N"}, {"compound_id": 3438412, "pref_name": "(S)-METHYL 2-((2E,4E)-5-(BENZO[D][1,3]DIOXOL-5-YL)PENTA-2,4-DIENAMIDO)-3-(1H-IMIDAZOL-5-YL)PROPANOATE", "inchikey": "VRWZRFXZMYUBJY-ZHGOVRADSA-N", "inchi": "InChI=1S/C19H19N3O5/c1-25-19(24)15(9-14-10-20-11-21-14)22-18(23)5-3-2-4-13-6-7-16-17(8-13)27-12-26-16/h2-8,10-11,15H,9,12H2,1H3,(H,20,21)(H,22,23)/b4-2+,5-3+/t15-/m0/s1", "smiles": "COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)\\C=C\\C=C\\c2ccc3OCOc3c2"}, {"compound_id": 3435763, "pref_name": "2-METHYL-3-NITRO-N-M-TOLYLBENZAMIDE", "inchikey": "VPYGCGLFZVMTRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O3/c1-10-5-3-6-12(9-10)16-15(18)13-7-4-8-14(11(13)2)17(19)20/h3-9H,1-2H3,(H,16,18)", "smiles": "Cc1cccc(NC(=O)c2cccc(c2C)[N+](=O)[O-])c1"}, {"compound_id": 3193709, "pref_name": "DISODIUM 5-(4-AMINOBENZAMIDO)-2-[2-[4-[4-(4-AMINOBENZAMIDO)BENZAMIDO]-2-SULPHONATOPHENYL]VINYL]BENZENESULPHONATE", "inchikey": "ZCIARVSRFJOLLB-SEPHDYHBSA-L", "inchi": "InChI=1/C35H29N5O9S2.2Na/c36-26-11-3-23(4-12-26)33(41)38-28-15-9-25(10-16-28)35(43)40-30-18-8-22(32(20-30)51(47,48)49)2-1-21-7-17-29(19-31(21)50(44,45)46)39-34(42)24-5-13-27(37)14-6-24;;/h1-20H,36-37H2,(H,38,41)(H,39,42)(H,40,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C=C1)C(=O)NC2=CC=C(C=CC3=CC=C(C=C3S(=O)(=O)[O-])NC(=O)C4=CC=C(N)C=C4)C(=C2)S(=O)(=O)[O-])C5=CC=C(N)C=C5"}, {"compound_id": 3239503, "pref_name": "4-TRANS-PROPYL-4-TRANS-VINYL-[1,1-BICYLOHEXYL]", "inchikey": "KHDBEDDPFRHGCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H30/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h4,14-17H,2-3,5-13H2,1H3", "smiles": "CCCC1CCC(CC1)C1CCC(CC1)C=C"}, {"compound_id": 3436048, "pref_name": "9,9'-(1,3-PHENYLENE)BIS(3,6-BIS(3,4-DIMETHOXYPHENYL)-3,4,5,6,7,9-HEXAHYDRO-1H-XANTHENE-1,8(2H)-DIONE)", "inchikey": "FLPVAEZDKMROAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C64H62O14/c1-69-47-16-12-33(25-51(47)73-5)39-21-43(65)61-55(29-39)77-56-30-40(34-13-17-48(70-2)52(26-34)74-6)22-44(66)62(56)59(61)37-10-9-11-38(20-37)60-63-45(67)23-41(35-14-18-49(71-3)53(27-35)75-7)31-57(63)78-58-32-42(24-46(68)64(58)60)36-15-19-50(72-4)54(28-36)76-8/h9-20,25-28,39-42,59-60H,21-24,29-32H2,1-8H3", "smiles": "COc1ccc(cc1OC)C2CC(=O)C3=C(C2)OC4=C(C3c5cccc(c5)C6C7=C(CC(CC7=O)c8ccc(OC)c(OC)c8)OC9=C6C(=O)CC(C9)c%10ccc(OC)c(OC)c%10)C(=O)CC(C4)c%11ccc(OC)c(OC)c%11"}, {"compound_id": 3202917, "pref_name": "CYCLOHEXANOL, 1-METHYL-4-(1-METHYLETHYL)-, 1-ACETATE", "inchikey": "PXLKJWMSFPYVNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h9,11H,5-8H2,1-4H3", "smiles": "CC(C)C1CCC(C)(CC1)OC(C)=O"}, {"compound_id": 3248946, "pref_name": "DICLOBUTRAZOL", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3", "smiles": "CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n1cncn1"}, {"compound_id": 3226342, "pref_name": "L-GAMMA-GLUTAMYL-S-[(1R,2S)-1-(2-CHLOROPHENYL)-2-(4-FLUOROPHENYL)-1-HYDROXY-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-YL]-L-CYSTEINYLGLYCINE", "inchikey": "CQVYQYUSHAXATN-DWBNTRNDSA-N", "inchi": "InChI=1S/C27H30ClFN6O7S/c28-19-4-2-1-3-18(19)24(39)27(13-35-15-31-14-33-35,16-5-7-17(29)8-6-16)43-12-21(25(40)32-11-23(37)38)34-22(36)10-9-20(30)26(41)42/h1-8,14-15,20-21,24,39H,9-13,30H2,(H,32,40)(H,34,36)(H,37,38)(H,41,42)/t20-,21-,24+,27+/m0/s1", "smiles": "[H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CS[C@@](CN1C=NC=N1)([C@H](O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(=O)N([H])CC(O)=O)C(O)=O"}, {"compound_id": 3253423, "pref_name": "2-(DIFLUOROMETHYLENE)-4,4,5-TRIFLUORO-5-(TRIFLUOROMETHYL)-1,3-DIOXOLANE", "inchikey": "RFJVDJWCXSPUBY-UHFFFAOYSA-N", "inchi": "InChI=1/C5F8O2/c6-1(7)2-14-3(8,4(9,10)11)5(12,13)15-2", "smiles": "FC(F)=C1OC(F)(F)C(F)(O1)C(F)(F)F"}, {"compound_id": 3254556, "pref_name": "2-BENZYL-2-METHYL-3-BUTENITRILE", "inchikey": "UKLOORXNVRHFRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c1-3-12(2,10-13)9-11-7-5-4-6-8-11/h3-8H,1,9H2,2H3", "smiles": "CC(Cc1ccccc1)(C=C)C#N"}, {"compound_id": 3223086, "pref_name": "4,8-DIMETHYLNONA-3,7-DIEN-2-OL", "inchikey": "NYPOJSCNHYUZRG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3", "smiles": "OC(C=C(C)CCC=C(C)C)C"}, {"compound_id": 3223457, "pref_name": "2,4,4-TRIMETHYL-N-1-NAPHTHYL-N-PHENYLPENTYLAMINE", "inchikey": "NOSNNQQNOPZHMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N/c1-19(17-24(2,3)4)18-25(22-12-6-5-7-13-22)23-15-14-20-10-8-9-11-21(20)16-23/h5-16,19H,17-18H2,1-4H3", "smiles": "CC(CN(c1ccccc1)c2ccc3ccccc3c2)CC(C)(C)C"}, {"compound_id": 3454196, "pref_name": "2-METHOXY-N-METHYL-2-(3-((2,3,5-TRIMETHYLPHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "SMBJTWVUWJAXIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3/c1-13-9-14(2)15(3)18(10-13)24-12-16-7-6-8-17(11-16)19(23-5)20(22)21-4/h6-11,19H,12H2,1-5H3,(H,21,22)", "smiles": "CNC(=O)C(OC)c1cccc(COc2cc(C)cc(C)c2C)c1"}, {"compound_id": 3451867, "pref_name": "2-(4-HYDROXYPHENYL)-3-(2-PIPERAZIN-1-YLETHYL)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "NCUXFFUTNBASCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O2S/c19-13-3-1-12(2-4-13)15-18(14(20)11-21-15)10-9-17-7-5-16-6-8-17/h1-4,15-16,19H,5-11H2", "smiles": "Oc1ccc(cc1)C2SCC(=O)N2CCN3CCNCC3"}, {"compound_id": 3244161, "pref_name": "4-NITRO-A,A,A-TRIFLUORO-O-TOLUIDINE", "inchikey": "HOTZLWVITTVZGY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5F3N2O2/c8-7(9,10)5-3-4(12(13)14)1-2-6(5)11/h1-3H,11H2", "smiles": "O=[N+]([O-])C1=CC=C(N)C(=C1)C(F)(F)F"}, {"compound_id": 3443478, "pref_name": "(3R,5R,8R,9S,10S,12S,13S,14S,17R)-17-((S)-1-(BUTYLAMINO)PROPAN-2-YL)-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,12-DIYL DIACETATE", "inchikey": "VLIWGVHCZXCSHM-KPOBGGGBSA-N", "inchi": "InChI=1S/C30H51NO4/c1-7-8-15-31-18-19(2)25-11-12-26-24-10-9-22-16-23(34-20(3)32)13-14-29(22,5)27(24)17-28(30(25,26)6)35-21(4)33/h19,22-28,31H,7-18H2,1-6H3/t19-,22-,23-,24+,25-,26+,27+,28+,29+,30-/m1/s1", "smiles": "CCCCNC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C)[C@]12C)OC(=O)C"}, {"compound_id": 3217402, "pref_name": "[(3-CHLOROPHENYL)HYDRAZONO]ACETONITRILO", "inchikey": "UANBJEOUSVXYKE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6ClN3/c9-7-2-1-3-8(6-7)12-11-5-4-10/h1-3,5-6,12H", "smiles": "N#CC=NNC=1C=CC=C(Cl)C1"}, {"compound_id": 3210631, "pref_name": "3-CHLORODIPHENYL ETHER", "inchikey": "BMURONZFJJPAOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H", "smiles": "Clc1cc(Oc2ccccc2)ccc1"}, {"compound_id": 3427894, "pref_name": "5-(2-CHLORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-2-OXO-1,2,3,4-TETRAHYDRO-QUINAZOLINE-7-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "RLDJGFCTZBODEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15Cl3N2O3/c1-30-21(28)12-9-14(13-5-2-3-6-16(13)23)15-11-26-22(29)27(19(15)10-12)20-17(24)7-4-8-18(20)25/h2-10H,11H2,1H3,(H,26,29)", "smiles": "COC(=O)c1cc2N(C(=O)NCc2c(c1)c3ccccc3Cl)c4c(Cl)cccc4Cl"}, {"compound_id": 3448577, "pref_name": "6-METHYL-2-OXO-2H-PYRAN-4-YL 3-(2-CHLOROPHENYL)ACRYLATE", "inchikey": "JJCDIZAWBYXSRA-VOTSOKGWSA-N", "inchi": "InChI=1S/C15H11ClO4/c1-10-8-12(9-15(18)19-10)20-14(17)7-6-11-4-2-3-5-13(11)16/h2-9H,1H3/b7-6+", "smiles": "CC1=CC(=CC(=O)O1)OC(=O)\\C=C\\c2ccccc2Cl"}, {"compound_id": 3427902, "pref_name": "1-(2,6-DICHLORO-PHENYL)-5-(4-FLUORO-2-METHYL-PHENYL)-2-OXO-1,2,3,4-TETRAHYDRO-QUINAZOLINE-7-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "ZYOMYWVFVUGIMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17Cl2FN2O3/c1-12-8-14(26)6-7-15(12)16-9-13(22(29)31-2)10-20-17(16)11-27-23(30)28(20)21-18(24)4-3-5-19(21)25/h3-10H,11H2,1-2H3,(H,27,30)", "smiles": "COC(=O)c1cc2N(C(=O)NCc2c(c1)c3ccc(F)cc3C)c4c(Cl)cccc4Cl"}, {"compound_id": 3251024, "pref_name": "SORBITAN, TETRADECANOATE", "inchikey": "KHCJXZZSXZAYPX-RDNNMJBUSA-N", "inchi": "InChI=1S/C20H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)26-17(14-21)20-19(24)16(22)15-25-20/h16-17,19-22,24H,2-15H2,1H3/t16-,17+,19+,20?/m0/s1", "smiles": "CCCCCCCCCCCCCC(=O)O[C@H](CO)C1OC[C@H](O)[C@H]1O"}, {"compound_id": 3207462, "pref_name": "2',6'-DICHLORO-3'-FLUOROACETOPHENONE", "inchikey": "VJBFZHHRVCPAPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-3H,1H3", "smiles": "CC(=O)c1c(Cl)ccc(F)c1Cl"}, {"compound_id": 3445298, "pref_name": "4-[5-(4-METHOXYPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-3-PYRAZOLYL]-2-METHYLPHENOL", "inchikey": "JYDDUAAVNROIFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O2/c1-16-14-18(10-13-23(16)26)21-15-22(17-8-11-20(27-2)12-9-17)25(24-21)19-6-4-3-5-7-19/h3-14,22,26H,15H2,1-2H3", "smiles": "COc1ccc(cc1)C2CC(=NN2c3ccccc3)c4ccc(O)c(C)c4"}, {"compound_id": 3204639, "pref_name": "6-CHLORO-4-[2-(DIETHYLAMINO)ETHYL]-2H-1,4-BENZOXAZIN-3(4H)-ONE MONOHYDROCHLORIDE", "inchikey": "WAIXCVQVKNMSPB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19ClN2O2.ClH/c1-3-16(4-2)7-8-17-12-9-11(15)5-6-13(12)19-10-14(17)18;/h5-6,9H,3-4,7-8,10H2,1-2H3;1H", "smiles": "Cl.O=C1N(C2=CC(Cl)=CC=C2OC1)CCN(CC)CC"}, {"compound_id": 3246509, "pref_name": "2-HYDROXYCAPROIC ACID", "inchikey": "NYHNVHGFPZAZGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)", "smiles": "CCCCC(C(=O)O)O"}, {"compound_id": 3214941, "pref_name": "N-TERT-BUTYLACETAMIDE", "inchikey": "ACYFWRHALJTSCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO/c1-5(8)7-6(2,3)4/h1-4H3,(H,7,8)", "smiles": "CC(=O)NC(C)(C)C"}, {"compound_id": 3236428, "pref_name": "N-ETHYL-N-METHYL-3-(PYRROLIDIN-3-YL)BENZAMIDE--HYDROGEN CHLORIDE (1/1)", "inchikey": "JRKOTWNXVJULFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O/c1-3-16(2)14(17)12-6-4-5-11(9-12)13-7-8-15-10-13/h4-6,9,13,15H,3,7-8,10H2,1-2H3/t13-/m0/s1", "smiles": "CCN(C)C(=O)c1cccc(c1)C2CCNC2.Cl"}, {"compound_id": 3448417, "pref_name": "2-OXO-2-(PHENYLAMINO)ETHYL N-DIPHENYLPHOSPHORYL-P,P-DIPHENYLPHOSPHINIMIDOTHIOATE", "inchikey": "UWYHYDVJEFFRJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H28N2O2P2S/c35-32(33-27-16-6-1-7-17-27)26-39-38(30-22-12-4-13-23-30,31-24-14-5-15-25-31)34-37(36,28-18-8-2-9-19-28)29-20-10-3-11-21-29/h1-25H,26H2,(H,33,35)", "smiles": "O=C(CSP(=NP(=O)(c1ccccc1)c2ccccc2)(c3ccccc3)c4ccccc4)Nc5ccccc5"}, {"compound_id": 3228915, "pref_name": "2-ETHYL-2-(HYDROXYMETHYL)-1,3-PROPANEDIYL BISMETHACRYLATE", "inchikey": "GCNKJQRMNYNDBI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O5/c1-6-14(7-15,8-18-12(16)10(2)3)9-19-13(17)11(4)5/h15H,2,4,6-9H2,1,3,5H3", "smiles": "O=C(OCC(CO)(COC(=O)C(=C)C)CC)C(=C)C"}, {"compound_id": 3433311, "pref_name": "5-AMINO-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(4-CYANOPHENYL)-8-NITRO-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "BAWBHYNSCFOUMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClN7O2/c22-17-6-3-14(11-26-17)12-27-7-8-28-20(25)16(10-24)18(19(21(27)28)29(30)31)15-4-1-13(9-23)2-5-15/h1-6,11,18H,7-8,12,25H2", "smiles": "NC1=C(C#N)C(C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])c4ccc(cc4)C#N"}, {"compound_id": 3257945, "pref_name": "ETHYL BENZOATE", "inchikey": "MTZQAGJQAFMTAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3", "smiles": "CCOC(=O)c1ccccc1"}, {"compound_id": 3203276, "pref_name": "N-DEMETHYLTRAMADOL", "inchikey": "VUMQHLSPUAFKKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3", "smiles": "CNCC1CCCCC1(c2cccc(c2)OC)O"}, {"compound_id": 2320378, "pref_name": "MODITHROMYCIN", "inchikey": "WLGSYOKBEDVHQB-XSKCQLPHSA-N", "inchi": "InChI=1S/C43H64N6O11/c1-12-33-43(9,54)39-26(4)35(46-29(7)50)24(2)19-42(8,56-23-31(22-55-39)47-57-21-30-14-15-34(44-20-30)49-17-13-16-45-49)38(27(5)36(51)28(6)40(53)59-33)60-41-37(52)32(48(10)11)18-25(3)58-41/h13-17,20,24-28,32-33,37-39,41,52,54H,12,18-19,21-23H2,1-11H3/b46-35+,47-31+/t24-,25-,26+,27+,28-,32+,33-,37-,38-,39-,41+,42-,43-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N\\C(C)=O)[C@H](C)[C@@H](OC/C(=N\\OCc3ccc(-n4cccn4)nc3)CO2)[C@]1(C)O"}, {"compound_id": 2130298, "pref_name": "GW842166X", "inchikey": "TWQYWUXBZHPIIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)", "smiles": "O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F"}, {"compound_id": 3444816, "pref_name": "ETHYL 2-((4-BROMOPHENETHYL)(3-HYDROXY-4-METHOXYBENZYL)AMINO)ACETATE", "inchikey": "QECWPZQJQFHYRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24BrNO4/c1-3-26-20(24)14-22(11-10-15-4-7-17(21)8-5-15)13-16-6-9-19(25-2)18(23)12-16/h4-9,12,23H,3,10-11,13-14H2,1-2H3", "smiles": "CCOC(=O)CN(CCc1ccc(Br)cc1)Cc2ccc(OC)c(O)c2"}, {"compound_id": 3434625, "pref_name": "(2R,3S,5R)-2-(HYDROXYMETHYL)-5-(3-(PHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-3-OL", "inchikey": "GAXLJBBOKZFNBC-QJPTWQEYSA-N", "inchi": "InChI=1S/C13H15N3O5Se/c17-7-11-10(18)6-12(21-11)16-8-14-13(15-16)22(19,20)9-4-2-1-3-5-9/h1-5,8,10-12,17-18H,6-7H2/t10-,11+,12+/m0/s1", "smiles": "OC[C@H]1O[C@H](C[C@@H]1O)n2cnc(n2)[Se](=O)(=O)c3ccccc3"}, {"compound_id": 3449649, "pref_name": "7-ALPHA-OBACUNOL", "inchikey": "ADZYDUJXHKLXCN-IQFAIPDSSA-N", "inchi": "InChI=1S/C26H32O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-17,19-20,27H,6,10,12H2,1-5H3/t15-,16+,17-,19-,20-,23-,24+,25+,26-/m1/s1", "smiles": "CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]3(C)[C@@H]2CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]345)c6cocc6"}, {"compound_id": 3232193, "pref_name": "6,6'-DIHYDROXY-3,3'-DIARSENE-1,2-DIYLDIANILINIUM DICHLORIDE", "inchikey": "VLAXZGHHBIJLAD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12As2N2O2.2ClH/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8;;/h1-6,17-18H,15-16H2;2*1H", "smiles": "[Cl-].[Cl-].[NH3+]c2cc([As]=[As]c1ccc(O)c([NH3+])c1)ccc2O"}, {"compound_id": 2321865, "pref_name": "CIPRALISANT", "inchikey": "CVKJAXCQPFOAIN-VXGBXAGGSA-N", "inchi": "InChI=1S/C14H20N2/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13/h9-12H,5,7-8H2,1-3H3,(H,15,16)/t11-,12-/m1/s1", "smiles": "CC(C)(C)CCC#C[C@@H]1C[C@H]1c1c[nH]cn1"}, {"compound_id": 3443255, "pref_name": "N-(3-CHLORO-4-FLUOROPHENYL)-2-(3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)ACETAMIDE", "inchikey": "HFCWIIWZTKYUJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClFN3O2/c1-10-17(24)22(15-5-3-2-4-14(15)20-10)9-16(23)21-11-6-7-13(19)12(18)8-11/h2-8H,9H2,1H3,(H,21,23)", "smiles": "CC1=Nc2ccccc2N(CC(=O)Nc3ccc(F)c(Cl)c3)C1=O"}, {"compound_id": 3203888, "pref_name": "4-AMINOPHTHALIC ACID", "inchikey": "OXSANYRLJHSQEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)", "smiles": "Nc1ccc(C(=O)O)c(c1)C(=O)O"}, {"compound_id": 3254192, "pref_name": "7-[(3,7-DIMETHYLOCTA-2,6-DIENYL)OXY]-4-METHYL-2-BENZOPYRONE", "inchikey": "PFCHESZMLIVMTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O3/c1-14(2)6-5-7-15(3)10-11-22-17-8-9-18-16(4)12-20(21)23-19(18)13-17/h6,8-10,12-13H,5,7,11H2,1-4H3", "smiles": "CC(C)=CCC/C(C)=C/COc1ccc2C(=CC(=O)Oc2c1)C"}, {"compound_id": 3246009, "pref_name": "BENZOIC ACID, 2,3-DICHLORO-5-NITRO-, METHYL ESTER", "inchikey": "IIOLRSLJSWKIEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2NO4/c1-15-8(12)5-2-4(11(13)14)3-6(9)7(5)10/h2-3H,1H3", "smiles": "COC(=O)c1cc(cc(Cl)c1Cl)[N+](=O)[O-]"}, {"compound_id": 3437596, "pref_name": "4-[5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL]-PYRIDINE", "inchikey": "ATDXBFFOZUIQQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN3O/c14-11-3-1-9(2-4-11)12-16-17-13(18-12)10-5-7-15-8-6-10/h1-8H", "smiles": "Clc1ccc(cc1)c2oc(nn2)c3ccncc3"}, {"compound_id": 3198535, "pref_name": "4,7,10,13,16-PENTAAZANONADECANE-2,18-DIOL", "inchikey": "JALHBXZSNVJTLT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H35N5O2/c1-13(20)11-18-9-7-16-5-3-15-4-6-17-8-10-19-12-14(2)21/h13-21H,3-12H2,1-2H3", "smiles": "OC(C)CNCCNCCNCCNCCNCC(O)C"}, {"compound_id": 3197608, "pref_name": "2-CYCLOHEXEN-1-ONE, 4-ETHYNYL-4-HYDROXY-3,5,5-TRIMETHYL-", "inchikey": "IENXNRSNFXHIOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-5-11(13)8(2)6-9(12)7-10(11,3)4/h1,6,13H,7H2,2-4H3", "smiles": "C(#C)C1(C(=CC(CC1(C)C)=O)C)O"}, {"compound_id": 3226715, "pref_name": "3-PHENYLPROPYLAMINE", "inchikey": "LYUQWQRTDLVQGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2", "smiles": "NCCCc1ccccc1"}, {"compound_id": 2123623, "pref_name": "DESIPRAMINE HYDROCHLORIDE", "inchikey": "XAEWZDYWZHIUCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2.ClH/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;/h2-5,7-10,19H,6,11-14H2,1H3;1H", "smiles": "CNCCCN1c2ccccc2CCc2ccccc21.Cl"}, {"compound_id": 3236191, "pref_name": "1-BROMOTRIDECANE", "inchikey": "BFDNZQUBFCYTIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H27Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-13H2,1H3", "smiles": "CCCCCCCCCCCCCBr"}, {"compound_id": 2127790, "pref_name": "PF-06273340", "inchikey": "BPIWZDNVMQQBQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN7O3/c1-23(2,12-32)31-11-18(17-10-28-22(25)30-21(17)31)20(34)13-5-16(9-26-7-13)29-19(33)6-15-4-3-14(24)8-27-15/h3-5,7-11,32H,6,12H2,1-2H3,(H,29,33)(H2,25,28,30)", "smiles": "CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnc(N)nc21"}, {"compound_id": 2125960, "pref_name": "BERBERINE", "inchikey": "YBHILYKTIRIUTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1", "smiles": "COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2"}, {"compound_id": 3195542, "pref_name": "LAURIC ACID, ESTER WITH HYDROXYPROPANEDIYL DIACETATE", "inchikey": "NBMAHNZMRSQCPG-UHFFFAOYSA-N", "inchi": "InChI=1/C19H34O6/c1-4-5-6-7-8-9-10-11-12-13-19(22)24-15-18(25-17(3)21)14-23-16(2)20/h18H,4-15H2,1-3H3", "smiles": "O=C(OCC(OC(=O)C)COC(=O)CCCCCCCCCCC)C"}, {"compound_id": 3210137, "pref_name": "1-S-[3-HYDROXY-3-METHYL-N-(SULFOOXY)BUTANIMIDOYL]-1-THIOHEXOPYRANOSE (GLUCOCONRINGIIN)", "inchikey": "DYAQCRHEYVANDL-HOQQJHGQSA-N", "inchi": "InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/t5-,7-,8+,9-,10+/m1/s1", "smiles": "CC(C)(C/C(=NOS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O"}, {"compound_id": 3232961, "pref_name": "ZILEUTON SULFOXIDE", "inchikey": "KWEAXQJUQDQMNY-ISJKBYAMSA-N", "inchi": "InChI=1S/C11H12N2O3S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)17(10)16/h2-7,15H,1H3,(H2,12,14)/t7-,17?/m0/s1", "smiles": "C[C@@H](c1cc2ccccc2s1=O)N(C(=N)O)O"}, {"compound_id": 3455622, "pref_name": "2-DECYL-6-METHOXY-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "GHOLLDHSBBXXLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H39NO3/c1-3-4-5-6-7-8-9-11-14-20-22(24)19(17-21(25-2)26-20)18-23-15-12-10-13-16-23/h17,20-21H,3-16,18H2,1-2H3", "smiles": "CCCCCCCCCCC1OC(OC)C=C(CN2CCCCC2)C1=O"}, {"compound_id": 3456986, "pref_name": "5-FLUORO-2-(2-FLUORO-BENZYLSULFANYL)-BENZOTHIAZOLE", "inchikey": "LWCORIRPPOGEHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9F2NS2/c15-10-5-6-13-12(7-10)17-14(19-13)18-8-9-3-1-2-4-11(9)16/h1-7H,8H2", "smiles": "Fc1ccc2sc(SCc3ccccc3F)nc2c1"}, {"compound_id": 3254371, "pref_name": "1-(2,2-DIETHOXYETHOXY)HEXANE", "inchikey": "JZUZJJCWIKMTAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O3/c1-4-7-8-9-10-13-11-12(14-5-2)15-6-3/h12H,4-11H2,1-3H3", "smiles": "CCCCCCOCC(OCC)OCC"}, {"compound_id": 3432938, "pref_name": "PYRIDALYL", "inchikey": "AEHJMNVBLRLZKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2", "smiles": "FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1"}, {"compound_id": 3203404, "pref_name": "SODIUM 4-[[2-HYDROXY-3-[(2-METHOXYPHENYL)CARBAMOYL]-1-NAPHTHYL]AZO]BENZENESULPHONATE", "inchikey": "SSQXLKTUJVKPPE-UHFFFAOYSA-M", "inchi": "InChI=1/C24H19N3O6S.Na/c1-33-21-9-5-4-8-20(21)25-24(29)19-14-15-6-2-3-7-18(15)22(23(19)28)27-26-16-10-12-17(13-11-16)34(30,31)32;/h2-14,28H,1H3,(H,25,29)(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])=C2O"}, {"compound_id": 3195407, "pref_name": "2,4,6-TRINITROPHENETOL", "inchikey": "CZSZIOSUSBHROZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O7/c1-2-18-6-4-3-5(9(12)13)7(10(14)15)8(6)11(16)17/h3-4H,2H2,1H3", "smiles": "CCOc1ccc(c(c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 2125560, "pref_name": "UPADACITINIB", "inchikey": "WYQFJHHDOKWSHR-MNOVXSKESA-N", "inchi": "InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1", "smiles": "CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12"}, {"compound_id": 3200904, "pref_name": "BUCRICAINE", "inchikey": "ZFPNOTAGQWNERF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2/c1-2-3-12-18-17-13-8-4-6-10-15(13)19-16-11-7-5-9-14(16)17/h4,6,8,10H,2-3,5,7,9,11-12H2,1H3,(H,18,19)", "smiles": "CCCCNc1c2CCCCc2nc3ccccc13"}, {"compound_id": 3448677, "pref_name": "7,8-DIMEO-D-DIBOA", "inchikey": "RGAMPXKEIJSLAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO5/c1-14-7-4-3-6-9(10(7)15-2)16-5-8(12)11(6)13/h3-4,13H,5H2,1-2H3", "smiles": "COc1ccc2N(O)C(=O)COc2c1OC"}, {"compound_id": 3261289, "pref_name": "FLUMECINOL", "inchikey": "DVASNQYQOZHAJN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15F3O/c1-2-15(20,12-7-4-3-5-8-12)13-9-6-10-14(11-13)16(17,18)19/h3-11,20H,2H2,1H3", "smiles": "FC(F)(F)C1=CC=CC(=C1)C(O)(C=2C=CC=CC2)CC"}, {"compound_id": 3222361, "pref_name": "OCTADECANOIC ACID, PHENYLMETHYL ESTER", "inchikey": "BPSLVNCMKDXZPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1"}, {"compound_id": 3243133, "pref_name": "POTASSIUM CINNAMATE", "inchikey": "IWHVCHNCTHGORM-UHDJGPCESA-M", "inchi": "InChI=1/C9H8O2.K/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,10,11);/q;+1/p-1", "smiles": "[K+].[O-]C(=O)C=Cc1ccccc1"}, {"compound_id": 3435337, "pref_name": "(2,6-DICHLOROBENZYLIDENE)FURAN-2-YLAMINE", "inchikey": "KDNDHQYSWCUXBW-VGOFMYFVSA-N", "inchi": "InChI=1S/C11H7Cl2NO/c12-9-3-1-4-10(13)8(9)7-14-11-5-2-6-15-11/h1-7H/b14-7+", "smiles": "Clc1cccc(Cl)c1\\C=N\\c2occc2"}, {"compound_id": 3441846, "pref_name": "5'-(4-HYDROXYBUT-1-YNYL)-2,2'-BITHIOPHENE", "inchikey": "ASKPCVROMAYWEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2", "smiles": "OCCC#Cc1ccc(s1)c2cccs2"}, {"compound_id": 3261564, "pref_name": "NEOPLATYPHYLLINE", "inchikey": "BTHCJHQOYFUIMG-AMPYMHEGSA-N", "inchi": "InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13+,14+,15?,18+/m1/s1", "smiles": "C/C=C1/C[C@H]([C@](C(=O)OC[C@@H]2CCN3C2[C@H](CC3)OC1=O)(C)O)C"}, {"compound_id": 3231677, "pref_name": "1-PHENYLETHYL PROPIONATE", "inchikey": "WCIQNYOXLZQQMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3", "smiles": "CCC(=O)OC(C)c1ccccc1"}, {"compound_id": 3202164, "pref_name": "BENZOYL CHLORIDE, 4-(PHENYLAZO)-", "inchikey": "RYMHZBAYPLCCAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2O/c14-13(17)10-6-8-12(9-7-10)16-15-11-4-2-1-3-5-11/h1-9H/b16-15+", "smiles": "ClC(=O)c1ccc(cc1)N=Nc1ccccc1"}, {"compound_id": 3203257, "pref_name": "BIS[1]BENZOTHIENO[2,3-E:2',3'-G]ISOBENZOFURAN-6,8-DIONE", "inchikey": "GHUNIOUBRRNLQM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H8O3S2/c21-19-15-13-9-5-1-3-7-11(9)24-17(13)14-10-6-2-4-8-12(10)25-18(14)16(15)20(22)23-19/h1-8H", "smiles": "O=C1OC(=O)C=2C1=C3SC=4C=CC=CC4C3=C5SC=6C=CC=CC6C52"}, {"compound_id": 3211126, "pref_name": "2,4-DICHLORO-6-(OCTADECYLOXY)-1,3,5-TRIAZINE", "inchikey": "PEXGADKHPIKDFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H37Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-21-25-19(22)24-20(23)26-21/h2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1"}, {"compound_id": 3221523, "pref_name": "3,3-DIBROMODIHYDRO-5-METHYLFURAN-2(3H)-ONE", "inchikey": "ZGAQFUHQCCPCMV-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6Br2O2/c1-3-2-5(6,7)4(8)9-3/h3H,2H2,1H3", "smiles": "O=C1OC(C)CC1(Br)Br"}, {"compound_id": 3257748, "pref_name": "PHYSOSTIGMINE HEPTYL", "inchikey": "RRGMXBQMCUKRLH-CTNGQTDRSA-N", "inchi": "InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1", "smiles": "CCCCCCCNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1"}, {"compound_id": 3257179, "pref_name": "1-NAPHTHALENEDIAZONIUM, 2-HYDROXY-4-SULFO-, INNER SALT", "inchikey": "QHIBNGIZPPHJAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2O4S/c11-12-10-7-4-2-1-3-6(7)9(5-8(10)13)17(14,15)16/h1-5H,(H-,13,14,15,16)", "smiles": "Oc1cc(c2ccccc2c1[N+]#N)S([O-])(=O)=O"}, {"compound_id": 3437355, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])-3-[N-{(3-CHLORO-2-OXO-4-PHENYL AZETIDINE-1-YL)AMINO}CARBONYL]QUINOLINE", "inchikey": "LNTWFSQEEIZRTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16Cl2N4O3/c1-11-9-16(24)27-15-8-7-13-19(17(11)15)26-10-14(21(13)30)22(31)28-29-20(18(25)23(29)32)12-5-3-2-4-6-12/h2-10,18,20H,1H3,(H,26,30)(H,28,31)", "smiles": "Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5ccccc5"}, {"compound_id": 3221246, "pref_name": "NIPEROTIDINE", "inchikey": "HXRSXEDVVARPHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3", "smiles": "CN(C)CC1=CC=C(O1)CSCCN/C(=C/[N+](=O)[O-])/NCC2=CC3=C(C=C2)OCO3"}, {"compound_id": 3231943, "pref_name": "BUTANEDIAMIDE", "inchikey": "SNCZNSNPXMPCGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O2/c5-3(7)1-2-4(6)8/h1-2H2,(H2,5,7)(H2,6,8)", "smiles": "NC(=O)CCC(=O)N"}, {"compound_id": 3198287, "pref_name": "4-(1H-INDOL-3-YLMETHYL)OXAZOLIDINE-2,5-DIONE", "inchikey": "PZEKHTMDKRBNKY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10N2O3/c15-11-10(14-12(16)17-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H,14,16)", "smiles": "O=C1OC(=O)C(N1)CC2=CNC=3C=CC=CC32"}, {"compound_id": 3234827, "pref_name": "1-[3-(DIETHYLAMINO)PROPYL]BIGUANIDE MONOHYDROCHLORIDE", "inchikey": "SARCHYUZLAKKFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22N6/c1-3-15(4-2)7-5-6-13-9(12)14-8(10)11/h3-7H2,1-2H3,(H6,10,11,12,13,14)", "smiles": "[H+].[Cl-].CCN(CC)CCCN=C(N)N=C(N)N"}, {"compound_id": 3214988, "pref_name": "DANOFLOXACIN", "inchikey": "QMLVECGLEOSESV-NWDGAFQWSA-N", "inchi": "InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12+/m0/s1", "smiles": "CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F"}, {"compound_id": 3228326, "pref_name": "BROMOETHANE", "inchikey": "RDHPKYGYEGBMSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5Br/c1-2-3/h2H2,1H3", "smiles": "CCBr"}, {"compound_id": 2126287, "pref_name": "CLOMIPHENE", "inchikey": "GKIRPKYJQBWNGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3", "smiles": "CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1"}, {"compound_id": 3457684, "pref_name": "6-(8-METHYL-2H-1,3-BENZOXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "GWIRMFFRHMLLCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19NO3/c1-16-6-5-9-18-14-25(15-27-24(16)18)19-10-11-22-20(12-19)21(26)13-23(28-22)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3", "smiles": "Cc1cccc2CN(COc12)c3ccc4OC(=CC(=O)c4c3)c5ccccc5"}, {"compound_id": 3256071, "pref_name": "1-HEXADECANAMINIUM, N,N-DIHEXADECYL-N-METHYL-, CHLORIDE", "inchikey": "ZBZIRIODYXOQSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H102N/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50(4,48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h5-49H2,1-4H3/q+1", "smiles": "[Cl-].CCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC"}, {"compound_id": 3218962, "pref_name": "4-(2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)BUT-3-EN-2-ONE, MONOMETHYL DERIVATIVE", "inchikey": "VBPVRSYPVFNWFV-CMDGGOBGSA-N", "inchi": "InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9,13H,2,5-7,10H2,1,3-4H3/b9-8+", "smiles": "CCC(=O)/C=C/C1C(=C)CCCC1(C)C"}, {"compound_id": 3436293, "pref_name": "2-[3-(4-BENZYL-PIPERZIN-1YL)-PROPYL]-6-PHENYL-4-PYRIDN-2-YLMETHYL-2H-PYRIDAZIN-3-ONE", "inchikey": "XVFPRDSAYDYUDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33N5O/c36-30-27(22-28-14-7-8-15-31-28)23-29(26-12-5-2-6-13-26)32-35(30)17-9-16-33-18-20-34(21-19-33)24-25-10-3-1-4-11-25/h1-8,10-15,23H,9,16-22,24H2", "smiles": "O=C1N(CCCN2CCN(Cc3ccccc3)CC2)N=C(C=C1Cc4ccccn4)c5ccccc5"}, {"compound_id": 3445464, "pref_name": "GERANIN C", "inchikey": "DWIOQBZYELAYFO-AMEQXESTSA-N", "inchi": "InChI=1S/C30H24O12/c31-13-3-1-12(2-4-13)30-29(39)25(23-17(34)7-14(32)8-21(23)41-30)24-22(42-30)10-16(33)15-9-20(37)27(40-28(15)24)11-5-18(35)26(38)19(36)6-11/h1-8,10,20,25,27,29,31-39H,9H2/t20-,25+,27+,29+,30-/m0/s1", "smiles": "O[C@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c6cc(O)c(O)c(O)c6)c7ccc(O)cc7"}, {"compound_id": 2321703, "pref_name": "ESTRADIOL BENZOATE", "inchikey": "UYIFTLBWAOGQBI-BZDYCCQFSA-N", "inchi": "InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O"}, {"compound_id": 3439960, "pref_name": "3-BUTYL-2-[4-(DIMETHYLAMINO)PHENYL]-2,3-DIHYDROQUINAZOLIN-4(1H)-ONE", "inchikey": "BTROQEXXGGZBPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O/c1-4-5-14-23-19(15-10-12-16(13-11-15)22(2)3)21-18-9-7-6-8-17(18)20(23)24/h6-13,19,21H,4-5,14H2,1-3H3", "smiles": "CCCCN1C(Nc2ccccc2C1=O)c3ccc(cc3)N(C)C"}, {"compound_id": 3206855, "pref_name": "TETRADECAN-2-OL", "inchikey": "BRGJIIMZXMWMCC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h14-15H,3-13H2,1-2H3", "smiles": "OC(C)CCCCCCCCCCCC"}, {"compound_id": 3222732, "pref_name": "3,6-DIMETHYLPHENANTHRENE", "inchikey": "OMIBPZBOAJFEJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14/c1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11/h3-10H,1-2H3", "smiles": "Cc1cc2c(cc1)ccc1c2cc(C)cc1"}, {"compound_id": 3207480, "pref_name": "4-({[4-(ACRYLOYLOXY)BUTOXY]CARBONYL}OXY)BENZOIC ACID", "inchikey": "UZGCTULFQVGVNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O7/c1-2-13(16)20-9-3-4-10-21-15(19)22-12-7-5-11(6-8-12)14(17)18/h2,5-8H,1,3-4,9-10H2,(H,17,18)", "smiles": "OC(=O)c1ccc(OC(=O)OCCCCOC(=O)C=C)cc1"}, {"compound_id": 3456215, "pref_name": "PYRIDIN-3-YL DIMETHYLCARBAMATE", "inchikey": "VZELUFSMNDBCBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-10(2)8(11)12-7-4-3-5-9-6-7/h3-6H,1-2H3", "smiles": "CN(C)C(=O)Oc1cccnc1"}, {"compound_id": 3436441, "pref_name": "N-(CYCLOHEX-3-ENYL)-2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE", "inchikey": "FXYRVVWCHMNASL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3N3O2S/c1-27(25,26)14-9-7-12(8-10-14)17-23-15(18(19,20)21)11-16(24-17)22-13-5-3-2-4-6-13/h2-3,7-11,13H,4-6H2,1H3,(H,22,23,24)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NC3CCC=CC3)cc(n2)C(F)(F)F"}, {"compound_id": 3250785, "pref_name": "10-METHOXYIMINOSTILBENE-5-CARBONYLCHLORIDE", "inchikey": "ANRYPESGCUZAHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNO2/c1-20-15-10-11-6-2-4-8-13(11)18(16(17)19)14-9-5-3-7-12(14)15/h2-10H,1H3", "smiles": "COC1=Cc2ccccc2N(C(=O)Cl)c2c1cccc2"}, {"compound_id": 3450015, "pref_name": "1-(BENZYLOXY)-4-HYDROXY-3-MESITYL-5,5-DIMETHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "SIIUROIVEYEKMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO3/c1-14-11-15(2)18(16(3)12-14)19-20(24)22(4,5)23(21(19)25)26-13-17-9-7-6-8-10-17/h6-12,24H,13H2,1-5H3", "smiles": "Cc1cc(C)c(C2=C(O)C(C)(C)N(OCc3ccccc3)C2=O)c(C)c1"}, {"compound_id": 3230474, "pref_name": "6-HYDROXYHEXANOIC ACID", "inchikey": "IWHLYPDWHHPVAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)", "smiles": "C(CCC(=O)O)CCO"}, {"compound_id": 3228209, "pref_name": "ETHYL 2-CYANO-4-[1,3-DIHYDRO-1,3,3-TRIMETHYL-5-(5-METHYL-2-BENZOXAZOLYL)-2H-INDOLE-2-YLIDENE]-2-BUTENOATE", "inchikey": "MPWHKYNUMSYUBY-UHFFFAOYSA-N", "inchi": "InChI=1/C26H25N3O3/c1-6-31-25(30)18(15-27)9-12-23-26(3,4)19-14-17(8-10-21(19)29(23)5)24-28-20-13-16(2)7-11-22(20)32-24/h7-14H,6H2,1-5H3", "smiles": "N#CC(=CC=C1N(C2=CC=C(C=C2C1(C)C)C3=NC4=CC(=CC=C4O3)C)C)C(=O)OCC"}, {"compound_id": 3438948, "pref_name": "3-[5-(4-(N,N-DIMETHYL)AMINOPHENYLMETHYLIDENE)-RHODANINE-3-ACETYLOXYIMINO)-OLEAN-12-EN-28-OICACIDMETHYLESTER", "inchikey": "RFWBWBGGGXUCOE-WAKNLAGTSA-N", "inchi": "InChI=1S/C46H63N3O5S2/c1-41(2)22-24-46(39(52)53-10)25-23-44(6)31(32(46)28-41)15-16-35-43(5)20-18-36(42(3,4)34(43)17-21-45(35,44)7)47-54-37(50)19-26-49-38(51)33(56-40(49)55)27-29-11-13-30(14-12-29)48(8)9/h11-15,27,32,34-35H,16-26,28H2,1-10H3/b33-27-,47-36+/t32-,34-,35+,43-,44+,45+,46-/m0/s1", "smiles": "COC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC\\C(=N/OC(=O)CCN6C(=S)S\\C(=C/c7ccc(cc7)N(C)C)\\C6=O)\\C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2"}, {"compound_id": 3214615, "pref_name": "7-AMINODESMETHYLFLUNITRAZEPAM", "inchikey": "IWZVUERQZJRRPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12FN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20)", "smiles": "Nc1ccc2NC(=O)CN=C(c3ccccc3F)c2c1"}, {"compound_id": 3234290, "pref_name": "ACETAMINO-DANTROLENE", "inchikey": "KCHQFKQLAANEFF-CAOOACKPSA-N", "inchi": "InChI=1S/C16H14N4O4/c1-10(21)18-12-4-2-11(3-5-12)14-7-6-13(24-14)8-17-20-9-15(22)19-16(20)23/h2-8H,9H2,1H3,(H,18,21)(H,19,22,23)/b17-8+", "smiles": "CC(=O)Nc1ccc(cc1)-c1ccc(C=NN2CC(=O)NC2=O)o1"}, {"compound_id": 3201496, "pref_name": "2-HYDROXY-N-PHENYLPROPANAMIDE", "inchikey": "NXHFPNVCAZMTSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12)", "smiles": "CC(O)C(=O)Nc1ccccc1"}, {"compound_id": 3205786, "pref_name": "1,2,4-TRICHLOROBENZENE", "inchikey": "PBKONEOXTCPAFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H", "smiles": "Clc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3449163, "pref_name": "1-ALLYL-2-BUTOXY-3-METHOXYBENZENE", "inchikey": "HJDZOPKFNBOPMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-6-11-16-14-12(8-5-2)9-7-10-13(14)15-3/h5,7,9-10H,2,4,6,8,11H2,1,3H3", "smiles": "CCCCOc1c(CC=C)cccc1OC"}, {"compound_id": 3447060, "pref_name": "COMMUNESIN E", "inchikey": "AJKLOOXVDIANRY-MGDFUXISSA-N", "inchi": "InChI=1S/C28H32N4O/c1-17(2)16-23-19-8-7-11-22-24(19)28-13-15-32(23)26-27(28,12-14-31(26)18(3)33)20-9-5-6-10-21(20)29-25(28)30(22)4/h5-11,16,23,25-26,29H,12-15H2,1-4H3/t23-,25-,26-,27+,28+/m1/s1", "smiles": "CN1[C@H]2Nc3ccccc3[C@@]45CCN([C@@H]4N6CC[C@]25c7c(cccc17)[C@H]6C=C(C)C)C(=O)C"}, {"compound_id": 3230595, "pref_name": "PROPIOPHENONE, 2',5'-DIHYDROXY-", "inchikey": "CFQYIIXIHXUPQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,10,12H,2H2,1H3", "smiles": "CCC(=O)c1cc(O)ccc1O"}, {"compound_id": 3449609, "pref_name": "(S)-6-CHLORO-N2-METHYL-N4-(1-PHENYLETHYL)-N2-PROPYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "HMYZEDNKVJZBHS-NSHDSACASA-N", "inchi": "InChI=1S/C15H20ClN5/c1-4-10-21(3)15-19-13(16)18-14(20-15)17-11(2)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,17,18,19,20)/t11-/m0/s1", "smiles": "CCCN(C)c1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1"}, {"compound_id": 3197680, "pref_name": "1,1'-(1,3-DICHLOROPROPANE-2,2-DIYL)BIS(4-METHOXY-3-METHYLBENZENE)", "inchikey": "GUOLCWNTYYOCQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22Cl2O2/c1-13-9-15(5-7-17(13)22-3)19(11-20,12-21)16-6-8-18(23-4)14(2)10-16/h5-10H,11-12H2,1-4H3", "smiles": "COc1ccc(cc1C)C(CCl)(CCl)c1ccc(OC)c(C)c1"}, {"compound_id": 3257275, "pref_name": "DIETHYL 3-HYDROXYGLUTARATE", "inchikey": "OLLQYIBTJXUEEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7,10H,3-6H2,1-2H3", "smiles": "CCOC(=O)CC(O)CC(=O)OCC"}, {"compound_id": 3223119, "pref_name": "ISOTETRADECYL METHACRYLATE", "inchikey": "MRUNBWPNLIPKOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O2/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-20-18(19)17(3)4/h16H,3,5-15H2,1-2,4H3", "smiles": "CC(C)CCCCCCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3219469, "pref_name": "17-HYDROXY-3,6,9,12,15-PENTAOXAHEPTADECYL PALMITATE", "inchikey": "SMBPMPVFYXCAOZ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3214574, "pref_name": "4-[(1-ETHYL-2-METHYL-1H-INDOL-3-YL)CARBONYL]ISOPHTHALIC ACID", "inchikey": "RUEPPNNHGBTSCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17NO5/c1-3-21-11(2)17(14-6-4-5-7-16(14)21)18(22)13-9-8-12(19(23)24)10-15(13)20(25)26/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26)", "smiles": "CCn1c(C)c(C(=O)c2c(cc(cc2)C(=O)O)C(=O)O)c2c1cccc2"}, {"compound_id": 2321114, "pref_name": "CEP-5214", "inchikey": "MLIFNJABMANKEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N2O3/c1-16(2)33-15-17-8-9-23-20(12-17)25-22-14-29-28(32)26(22)24-19-7-4-3-6-18(19)13-21(24)27(25)30(23)10-5-11-31/h3-4,6-9,12,16,31H,5,10-11,13-15H2,1-2H3,(H,29,32)", "smiles": "CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3"}, {"compound_id": 3199545, "pref_name": "SODIUM 2-(4-METHOXYPHENOXY)PROPIONATE", "inchikey": "MIEKOFWWHVOKQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9/h3-7H,1-2H3,(H,11,12)", "smiles": "[Na+].[O-]C(=O)C(Oc1ccc(OC)cc1)C;COc1ccc(OC(C)C(O)=O)cc1;CC(C(=O)O)OC1=CC=C(C=C1)OC"}, {"compound_id": 3218641, "pref_name": "CQ 32085", "inchikey": "JLVHTNZNKOSCNB-YSVLISHTSA-N", "inchi": "InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1", "smiles": "[Cl-].CN(C)[S](=O)(=O)N[C@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1.[H+]"}, {"compound_id": 3202285, "pref_name": "(2,2-DIETHOXYETHYL)METHYLAMINE", "inchikey": "GHTDAXTYNRRXEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO2/c1-4-9-7(6-8-3)10-5-2/h7-8H,4-6H2,1-3H3", "smiles": "CCOC(CNC)OCC"}, {"compound_id": 3458841, "pref_name": "4-((2-(2,4-DICHLOROPHENYL)-1H-BENZO[D]IMIDAZOL-1-YL)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "DZGIMAFHIALSRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16Cl2N4O3/c1-31-16-9-7-15(8-10-16)29-21(23(30)32-27-29)13-28-20-5-3-2-4-19(20)26-22(28)17-11-6-14(24)12-18(17)25/h2-12H,13H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5ccc(Cl)cc5Cl"}, {"compound_id": 3457489, "pref_name": "2,5-DIHYDROXY-3-PROPYLCYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "HNLUOCXHVFBXDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-2-3-5-8(12)6(10)4-7(11)9(5)13/h4,10,13H,2-3H2,1H3", "smiles": "CCCC1=C(O)C(=O)C=C(O)C1=O"}, {"compound_id": 3201460, "pref_name": "2,3,3-TRICHLORO-2-PROPENESULFONIC ACID", "inchikey": "GLDBPELSAPUAFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3Cl3O3S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,7,8,9)", "smiles": "OS(=O)(=O)CC(Cl)=C(Cl)Cl"}, {"compound_id": 3252787, "pref_name": "DECAHYDROSPIRO[FURAN-2(3H),5'-[4,7]METHANO[5H]INDENE]", "inchikey": "JDJZAKLOMAHING-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-3-10-9-7-12(11(10)4-1)13(8-9)5-2-6-14-13/h9-12H,1-8H2", "smiles": "C1COC2(C1)CC3CC2C4CCCC34"}, {"compound_id": 3200604, "pref_name": "SB243213A", "inchikey": "ZETBBVYSBABLHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)", "smiles": "CC1=C(C=C2C(=C1)CCN2C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C)C(F)(F)F"}, {"compound_id": 3208241, "pref_name": "SULFURIC ACID, MONOHEXYL ESTER, SODIUM SALT", "inchikey": "WSVLUYNDHYCZGD-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H14O4S/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H,7,8,9)", "smiles": "[Na+].CCCCCCOS(=O)(=O)[O-]"}, {"compound_id": 3427481, "pref_name": "N-(4-CYANOPHENYLCARBAMOTHIOYL)-2-(2,6-DICHLOROPHENYL)ACETIMIDAMIDE ", "inchikey": "NWKJBFSBEAMDBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)", "smiles": "Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N"}, {"compound_id": 3229465, "pref_name": "3-(((2-HYDROXYETHYL)AMINO)CARBONYL)-5-NITROBENZOIC ACID", "inchikey": "CPXQPGXUDGWVSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O6/c13-2-1-11-9(14)6-3-7(10(15)16)5-8(4-6)12(17)18/h3-5,13H,1-2H2,(H,11,14)(H,15,16)", "smiles": "OCCNC(=O)c1cc(cc(c1)C(=O)O)[N+](=O)[O-]"}, {"compound_id": 3442841, "pref_name": "(E)-N'-(4-(DIMETHYLAMINO)BENZYLIDENE)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "QXXDHEYRSZIWJX-OEAKJJBVSA-N", "inchi": "InChI=1S/C22H21N7OS/c1-28(2)18-12-10-16(11-13-18)14-23-24-21(30)15-31-22-25-26-27-29(22)20-9-5-7-17-6-3-4-8-19(17)20/h3-14H,15H2,1-2H3,(H,24,30)/b23-14+", "smiles": "CN(C)c1ccc(\\C=N\\NC(=O)CSc2nnnn2c3cccc4ccccc34)cc1"}, {"compound_id": 3211083, "pref_name": "P-DECYLOXYBENZOIC ACID", "inchikey": "NZNICZRIRMGOFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)", "smiles": "CCCCCCCCCCOc1ccc(cc1)C(=O)O"}, {"compound_id": 3214913, "pref_name": "CADMIUM DILACTATE", "inchikey": "HBWKVDXNTCJIOW-UHFFFAOYSA-L", "inchi": "InChI=1/2C3H6O3.Cd/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2", "smiles": "[Cd+2].CC(O)C(=O)[O-].CC(O)C(=O)[O-]"}, {"compound_id": 3193779, "pref_name": "2-PYRIDINAMINE, 6-METHYL-N-(PHENYLMETHYL)-", "inchikey": "FJZQUYGOKRVORO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2/c1-11-6-5-9-13(15-11)14-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H,14,15)", "smiles": "Cc1nc(NCc2ccccc2)ccc1"}, {"compound_id": 3250368, "pref_name": "1-OXASPIRO[5.5]UNDECAN-4-OL, 4-METHYL-", "inchikey": "WTYRGXLTFZYIIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-10(12)7-8-13-11(9-10)5-3-2-4-6-11/h12H,2-9H2,1H3", "smiles": "CC1(O)CCOC2(CCCCC2)C1"}, {"compound_id": 3431764, "pref_name": "(6-(AMINOMETHYL)-5-(2,4-DICHLOROPHENYL)-7-METHYLIMIDAZO[1,2-A]PYRIMIDIN-2-YL)(MORPHOLINO)METHANONE", "inchikey": "MNRQGIJBOGTUFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19Cl2N5O2/c1-11-14(9-22)17(13-3-2-12(20)8-15(13)21)26-10-16(24-19(26)23-11)18(27)25-4-6-28-7-5-25/h2-3,8,10H,4-7,9,22H2,1H3", "smiles": "Cc1nc2nc(cn2c(c1CN)c3ccc(Cl)cc3Cl)C(=O)N4CCOCC4"}, {"compound_id": 3223233, "pref_name": "2,5-PYRROLIDINEDIONE, 1-[[(4-NITROPHENYL)ACETYL]OXY]-", "inchikey": "JUEAHIVORWVODA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O6/c15-10-5-6-11(16)13(10)20-12(17)7-8-1-3-9(4-2-8)14(18)19/h1-4H,5-7H2", "smiles": "[O-][N+](=O)c1ccc(CC(=O)ON2C(=O)CCC2=O)cc1"}, {"compound_id": 3429677, "pref_name": "(S)2-[1-(BIPHENYL-2-YLOXY)-ETHYL]-4,5-DIHYDRO-1H-IMIDAZOLE ", "inchikey": "OGOLMGZJNRNULQ-ZDUSSCGKSA-N", "inchi": "InChI=1S/C17H18N2O/c1-13(17-18-11-12-19-17)20-16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,18,19)/t13-/m0/s1", "smiles": "C[C@H](Oc1ccccc1c2ccccc2)C3=NCCN3"}, {"compound_id": 3208232, "pref_name": "2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,6,10,12,12A-HEXAHYDROXY-6-METHYL-1,11-DIOXO-, CALCIUM SALT, [4S-(4A,4AA,5A,5AA,6\u00df,12AA)]-", "inchikey": "TUEWQXNXQFRUTK-FYOUZUGOSA-N", "inchi": "InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10-14,17,25,28,32-33H,1-3H3,(H2,23,31)/t10?,11?,12?,13-,14+,17+,21-,22+/m1/s1", "smiles": "[Ca++].CN(C)[C@H]1[C@@H]2[C@@H](O)C3[C-](C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)[C-](C(N)=O)C1=O"}, {"compound_id": 3260561, "pref_name": "1-PROPANAMINIUM, 2-(ACETYLOXY)-3-CARBOXY-N,N,N-TRIMETHYL-, INNER SALT, (2R)-", "inchikey": "RDHQFKQIGNGIED-QMMMGPOBSA-O", "inchi": "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1", "smiles": "CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C"}, {"compound_id": 2319364, "pref_name": "TETRADECYLTHIOACETIC ACID", "inchikey": "IPBCWPPBAWQYOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18)", "smiles": "CCCCCCCCCCCCCCSCC(=O)O"}, {"compound_id": 3256033, "pref_name": "C8-ALKYL 2 ETHYL SULFATE", "inchikey": "VGKQCQQCKMWDMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O6S/c1-2-3-4-5-6-7-8-16-9-10-17-11-12-18-19(13,14)15/h2-12H2,1H3,(H,13,14,15)", "smiles": "OS(OCCOCCOCCCCCCCC)(=O)=O"}, {"compound_id": 3199529, "pref_name": "10-ACETYL-2-PROPIONYL-10H-PHENOTHIAZINE", "inchikey": "JWKIQDFPIATNFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO2S/c1-3-15(20)12-8-9-17-14(10-12)18(11(2)19)13-6-4-5-7-16(13)21-17/h4-10H,3H2,1-2H3", "smiles": "CCC(=O)c1cc2c(Sc3c(cccc3)N2C(=O)C)cc1"}, {"compound_id": 2126506, "pref_name": "DOPEXAMINE", "inchikey": "RYBJORHCUPVNMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2", "smiles": "Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O"}, {"compound_id": 3453095, "pref_name": "4-(4-NITROPHENYL)-2-[(2-METHYLPHENOXYMETHYL)PHENYL]-[1,3]-THIAZOLE", "inchikey": "LMTHSOABINJVOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O3S/c1-16-6-2-5-9-22(16)28-14-18-7-3-4-8-20(18)23-24-21(15-29-23)17-10-12-19(13-11-17)25(26)27/h2-13,15H,14H2,1H3", "smiles": "Cc1ccccc1OCc2ccccc2c3nc(cs3)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3252066, "pref_name": "SODIUM 2-[4-[[2,4-DIHYDROXY-5-(PHENYLAZO)PHENYL]AZO]PHENYL]-6-METHYLBENZOTHIAZOLE-7-SULPHONATE", "inchikey": "GNMOJAWGQFUNIW-UHFFFAOYSA-M", "inchi": "InChI=1/C26H19N5O5S2.Na/c1-15-7-12-19-24(25(15)38(34,35)36)37-26(27-19)16-8-10-18(11-9-16)29-31-21-13-20(22(32)14-23(21)33)30-28-17-5-3-2-4-6-17;/h2-14,32-33H,1H3,(H,34,35,36);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=2SC(=NC2C=CC1C)C3=CC=C(N=NC4=CC(N=NC=5C=CC=CC5)=C(O)C=C4O)C=C3"}, {"compound_id": 3427260, "pref_name": "2-ACETAMIDO-N-BENZYL-3-METHOXYPROPANAMIDE ", "inchikey": "VPPJLAIAVCUEMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)", "smiles": "COCC(NC(=O)C)C(=O)NCc1ccccc1"}, {"compound_id": 3239407, "pref_name": "CHROMIUM", "inchikey": "VYZAMTAEIAYCRO-UHFFFAOYSA-N", "inchi": "InChI=1S/Cr", "smiles": "[Cr]"}, {"compound_id": 3122958, "pref_name": "ACALABRUTINIB MALEATE", "inchikey": "JWEQLWMZHJSMEC-AFJTUFCWSA-N", "inchi": "InChI=1S/C26H23N7O2.C4H4O4/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20;5-3(6)1-2-4(7)8/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35);1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-;/m0./s1", "smiles": "CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3218233, "pref_name": "BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDYL) SEBACATE", "inchikey": "XITRBUPOXXBIJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3", "smiles": "CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C"}, {"compound_id": 3256461, "pref_name": "A,4,6,6-TETRAMETHYLCYCLOHEX-3-ENE-1-METHYL ACETATE", "inchikey": "MLQHMXIHRGYDJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-9-6-7-12(13(4,5)8-9)10(2)15-11(3)14/h6,10,12H,7-8H2,1-5H3", "smiles": "CC(OC(C)=O)C1CC=C(C)CC1(C)C"}, {"compound_id": 2323731, "pref_name": "VLX-600", "inchikey": "UQOSBPRTQFFUOA-NHDPSOOVSA-N", "inchi": "InChI=1S/C17H15N7/c1-10-6-5-7-12-14(10)19-16-15(12)22-24-17(20-16)23-21-11(2)13-8-3-4-9-18-13/h3-9H,1-2H3,(H2,19,20,23,24)/b21-11-", "smiles": "C/C(=N/Nc1nnc2c(n1)[nH]c1c(C)cccc12)c1ccccn1"}, {"compound_id": 3451380, "pref_name": "(-)-4-HYDROXY-ALPHA-TETRALONE", "inchikey": "BGPJTIXJFAGUIF-VIFPVBQESA-N", "inchi": "InChI=1S/C10H10O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-4,9,11H,5-6H2/t9-/m0/s1", "smiles": "O[C@H]1CCC(=O)c2ccccc12"}, {"compound_id": 3447631, "pref_name": "(3AR,6AS)-5-CYCLOHEXYLHEXAHYDROFURO[2,3-B]FURAN-2-OL", "inchikey": "BTOOMMSARUJSAL-YYJSSNLHSA-N", "inchi": "InChI=1S/C12H20O3/c13-11-7-9-6-10(14-12(9)15-11)8-4-2-1-3-5-8/h8-13H,1-7H2/t9-,10?,11?,12+/m1/s1", "smiles": "OC1C[C@H]2CC(O[C@H]2O1)C3CCCCC3"}, {"compound_id": 3199400, "pref_name": "DEMETON-S", "inchikey": "GRPRVIYRYGLIJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3", "smiles": "CCOP(=O)(OCC)SCCSCC"}, {"compound_id": 2318938, "pref_name": "ACOLBIFENE", "inchikey": "DUYNJNWVGIWJRI-LJAQVGFWSA-N", "inchi": "InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3/t29-/m0/s1", "smiles": "CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21"}, {"compound_id": 3254264, "pref_name": "(ENDO,ENDO)-9-OXABICYCLO[4.2.1]NONANE-2,5-DIOL", "inchikey": "GJZQHDOUUCAZHY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c9-5-1-2-6(10)8-4-3-7(5)11-8/h5-10H,1-4H2", "smiles": "OC1CCC(O)C2OC1CC2"}, {"compound_id": 3245055, "pref_name": "1-(4-FLUOROPHENYL)-2-(METHYLAMINO)PROPAN-1-ONE--HYDROGEN CHLORIDE (1/1)", "inchikey": "MWKQPIROPJSFRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12FNO/c1-7(12-2)10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3", "smiles": "CNC(C)C(=O)c1ccc(F)cc1"}, {"compound_id": 3233960, "pref_name": "M-BROMOBENZOHYDRAZIDE", "inchikey": "BNAQRAZIPAHWAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)", "smiles": "NNC(=O)c1cc(Br)ccc1"}, {"compound_id": 3213728, "pref_name": "GAMMA- HEXABROMOCYCLODODECANE", "inchikey": "DEIGXXQKDWULML-MOCCIAMBSA-N", "inchi": "InChI=1/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11-,12+/s2", "smiles": "Br[C@H]1CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@H](Br)CC[C@H]1Br"}, {"compound_id": 3245724, "pref_name": "RAFFINOSE", "inchikey": "MUPFEKGTMRGPLJ-ZQSKZDJDSA-N", "inchi": "InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1", "smiles": "OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3196360, "pref_name": "ALLYL TETRAETHYLDIAMIDOPHOSPHATE", "inchikey": "NZRFSLMXTFGVGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H25N2O2P/c1-6-11-15-16(14,12(7-2)8-3)13(9-4)10-5/h6H,1,7-11H2,2-5H3", "smiles": "CCN(CC)P(=O)(OCC=C)N(CC)CC"}, {"compound_id": 3228329, "pref_name": "BENZENE, 1-CHLORO-4-(2-METHYL-2-PROPENYL)-", "inchikey": "VLIILLUQCKLPLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11Cl/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6H,1,7H2,2H3", "smiles": "CC(=C)Cc1ccc(Cl)cc1"}, {"compound_id": 3224439, "pref_name": "L-TALOSE", "inchikey": "GZCGUPFRVQAUEE-OMMKOOBNSA-N", "inchi": "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2", "smiles": "OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O"}, {"compound_id": 3229235, "pref_name": "1H,1H-PERFLUORO-1-PENTANOL", "inchikey": "PJRIQFXPYMVWOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3F9O/c6-2(7,1-15)3(8,9)4(10,11)5(12,13)14/h15H,1H2", "smiles": "OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3435803, "pref_name": "6-(CHLOROMETHYL)-2-{[4-(2-CHLOROPHENYL)PIPERAZIN-1-YL]METHYL}-3-HYDROXY-4H-PYRAN-4-ONE", "inchikey": "JDRYRRKQAICRJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18Cl2N2O3/c18-10-12-9-15(22)17(23)16(24-12)11-20-5-7-21(8-6-20)14-4-2-1-3-13(14)19/h1-4,9,23H,5-8,10-11H2", "smiles": "OC1=C(CN2CCN(CC2)c3ccccc3Cl)OC(=CC1=O)CCl"}, {"compound_id": 3449514, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-HEXYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "INPUMBUYIWRZSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23F2NO/c1-2-3-4-5-7-15-10-12-16(13-11-15)19-14-25-21(24-19)20-17(22)8-6-9-18(20)23/h6,8-13,19H,2-5,7,14H2,1H3", "smiles": "CCCCCCc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3213765, "pref_name": "DECANEDIOIC ACID, DITRIDECYL ESTER", "inchikey": "DNWILILLQPIREP-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-21-25-29-33-39-35(37)31-27-23-19-20-24-28-32-36(38)40-34-30-26-22-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3", "smiles": "CCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCC"}, {"compound_id": 3432064, "pref_name": "1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "AHZAEZDHBZOUCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3O2/c19-15(20)13-10-18(12-4-2-1-3-5-12)17-14(13)11-6-8-16-9-7-11/h1-10H,(H,19,20)", "smiles": "OC(=O)c1cn(nc1c2ccncc2)c3ccccc3"}, {"compound_id": 3436363, "pref_name": "1-(1,3-DIMETHYL-2,4,6-PYRIMIDINRTRIONE-5-YL)-2,3-DIBROMO-3-(6-METHYL-4-OXO-4H-1-BENZOPYRAN-3-YL)PROPAN-1-ONE", "inchikey": "BZQJWZLSVUTFAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16Br2N2O6/c1-8-4-5-11-9(6-8)15(24)10(7-29-11)13(20)14(21)16(25)12-17(26)22(2)19(28)23(3)18(12)27/h4-7,12-14H,1-3H3", "smiles": "CN1C(=O)C(C(=O)C(Br)C(Br)C2=COc3ccc(C)cc3C2=O)C(=O)N(C)C1=O"}, {"compound_id": 3429268, "pref_name": "N'-(2-HYDROXYBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "VBIZUNYMJSPHBH-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18)/b15-9+", "smiles": "Oc1ccccc1\\C=N\\NC(=O)c2ccncc2"}, {"compound_id": 3251116, "pref_name": "METBUFEN", "inchikey": "FDRDUFLWFSLNFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O3/c1-12(17(19)20)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,20)", "smiles": "CC(CC(=O)c1ccc(cc1)c2ccccc2)C(O)=O"}, {"compound_id": 3432089, "pref_name": "2-(4-OXOBENZO[D][1,2,3]TRIAZIN-3(4H)-YL)-N-P-TOLYLACETAMIDE ", "inchikey": "FRHYKZMVNFEKCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O2/c1-11-6-8-12(9-7-11)17-15(21)10-20-16(22)13-4-2-3-5-14(13)18-19-20/h2-9H,10H2,1H3,(H,17,21)", "smiles": "Cc1ccc(NC(=O)CN2N=Nc3ccccc3C2=O)cc1"}, {"compound_id": 3241945, "pref_name": "2,2,5-TRIMETHYL-4-CYCLOHEPTEN-1-ONE", "inchikey": "SKKTZNHVYFHGDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-8-4-5-9(11)10(2,3)7-6-8/h6H,4-5,7H2,1-3H3", "smiles": "CC1=CCC(C)(C)C(=O)CC1"}, {"compound_id": 2123607, "pref_name": "DEFERIPRONE", "inchikey": "TZXKOCQBRNJULO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3", "smiles": "Cc1c(O)c(=O)ccn1C"}, {"compound_id": 3450275, "pref_name": "5-CHLORO-3-FLUORO-2-{4-[(R)-1-(5-PENTYLTHIO-1,3,4-OXADIAZOL-2-YL)ETHOXY]PHENOXY}PYRIDINE", "inchikey": "UZHNWKOKMIBBQF-CYBMUJFWSA-N", "inchi": "InChI=1S/C20H21ClFN3O3S/c1-3-4-5-10-29-20-25-24-18(28-20)13(2)26-15-6-8-16(9-7-15)27-19-17(22)11-14(21)12-23-19/h6-9,11-13H,3-5,10H2,1-2H3/t13-/m1/s1", "smiles": "CCCCCSc1oc(nn1)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2"}, {"compound_id": 3220254, "pref_name": "DIISOPROPYL-M-CRESOL", "inchikey": "NAOSNNNYJHAZGY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-8(2)11-6-7-12(14)13(9(3)4)10(11)5/h6-9,14H,1-5H3", "smiles": "OC1=CC=C(C(=C1C(C)C)C)C(C)C"}, {"compound_id": 3257018, "pref_name": "PENTAFLUORONITROBENZENE", "inchikey": "INUOFQAJCYUOJR-UHFFFAOYSA-N", "inchi": "InChI=1/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9", "smiles": "O=[N+]([O-])C=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3437498, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(3-NITROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "AKZQQDOPLDZECG-NVQSTNCTSA-N", "inchi": "InChI=1S/C28H24ClN5O4/c1-38-24-12-10-19(11-13-24)25-18-26(35)33(22-8-4-6-20(29)16-22)28(32-14-2-3-15-32)27(25)31-30-21-7-5-9-23(17-21)34(36)37/h4-13,16-18H,2-3,14-15H2,1H3/b31-30+", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2N=Nc3cccc(c3)[N+](=O)[O-])N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3212817, "pref_name": "C18 ALKYLAMINO SULFOSUCCINATE", "inchikey": "UHBXBZQHUIVJNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H41NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(23)25)29(26,27)28/h20H,2-19H2,1H3,(H,26,27,28)", "smiles": "O=C1N(CCCCCCCCCCCCCCCCCC)C(C(C1)S(=O)(O)=O)=O"}, {"compound_id": 3230722, "pref_name": "3-HYDROXYCOUMARIN", "inchikey": "MJKVTPMWOKAVMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H", "smiles": "Oc1cc2c(oc1=O)cccc2"}, {"compound_id": 3225540, "pref_name": "3-ETHYL-4-METHYL-3-PYRROLIN-2-ONE", "inchikey": "YCTNTSVMJWIYTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO/c1-3-6-5(2)4-8-7(6)9/h3-4H2,1-2H3,(H,8,9)", "smiles": "CCC1=C(C)CNC1=O"}, {"compound_id": 2324522, "pref_name": "OVATODIOLIDE", "inchikey": "KTYZKXFERQUCPX-SIKGVNBJSA-N", "inchi": "InChI=1S/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3/b12-5+,13-10+/t16-,17-,18+/m0/s1", "smiles": "C=C1C(=O)O[C@@H]2/C=C(\\C)C[C@H]3C=C(CC/C=C(\\C)CC[C@@H]12)C(=O)O3"}, {"compound_id": 3446974, "pref_name": "5-M-TOLYL-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "ZWFUVAUYXCCMQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2OS/c1-6-3-2-4-7(5-6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)", "smiles": "Cc1cccc(c1)c2oc(S)nn2"}, {"compound_id": 3439337, "pref_name": "METHYL 3-(4-(4-CHLOROPHENYL)-5-(2,4-DICHLOROPHENYL)-2H-1,2,3-TRIAZOL-2-YL)PROPANOATE", "inchikey": "BVIGNPPVZOZPOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl3N3O2/c1-26-16(25)8-9-24-22-17(11-2-4-12(19)5-3-11)18(23-24)14-7-6-13(20)10-15(14)21/h2-7,10H,8-9H2,1H3", "smiles": "COC(=O)CCn1nc(c2ccc(Cl)cc2)c(n1)c3ccc(Cl)cc3Cl"}, {"compound_id": 3202007, "pref_name": "7-[[4-CHLORO-6-[(3-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]METHYLAMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULPHOPHENYL)AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "GGIZVPPQIWBRQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C27H22ClN7O11S3/c1-35(27-31-25(28)30-26(32-27)29-15-4-3-5-18(12-15)47(37,38)39)16-6-8-19-14(10-16)11-22(49(43,44)45)23(24(19)36)34-33-20-9-7-17(46-2)13-21(20)48(40,41)42/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)", "smiles": "O=S(=O)(O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)N(C=3C=CC4=C(O)C(N=NC5=CC=C(OC)C=C5S(=O)(=O)O)=C(C=C4C3)S(=O)(=O)O)C"}, {"compound_id": 3443616, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID[4-(4-NITROPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "GZRFRRCPFZMIHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20ClN5O7S/c28-23-14-21-25(20-2-1-11-29-24(20)23)32(12-13-34)15-22(26(21)35)27(36)30-16-5-9-19(10-6-16)41(39,40)31-17-3-7-18(8-4-17)33(37)38/h1-11,14-15,31,34H,12-13H2,(H,30,36)", 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{"compound_id": 3210705, "pref_name": "INOSITOL 1,3-DIPHOSPHATE", "inchikey": "PUVHMWJJTITUGO-FICORBCRSA-N", "inchi": "InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-", "smiles": "O=P(O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3221627, "pref_name": "17\u00df-HYDROXY-1A-METHYL-17A-PROPYL-5A-ANDROSTAN-3-ONE", "inchikey": "IMFNBOMNWHWKQD-MXENSADDSA-N", "inchi": "InChI=1/C23H38O2/c1-5-10-23(25)12-9-19-18-7-6-16-14-17(24)13-15(2)22(16,4)20(18)8-11-21(19,23)3/h15-16,18-20,25H,5-14H2,1-4H3", "smiles": "O=C1CC(C)C2(C)C(C1)CCC3C4CCC(O)(CCC)C4(C)CCC32"}, {"compound_id": 3256103, "pref_name": "DISULFIDE, BIS(PENTACHLOROPHENYL)", "inchikey": "LSVXAQMPXJUTBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12Cl10S2/c13-1-3(15)7(19)11(8(20)4(1)16)23-24-12-9(21)5(17)2(14)6(18)10(12)22", "smiles": "Clc1c(Cl)c(Cl)c(SSc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl"}, {"compound_id": 3248923, "pref_name": "TRIS[1-(METHYLPHENYL)ETHYL]PHENOL", "inchikey": "UWDAPGQTJHDQRR-UHFFFAOYSA-N", "inchi": "InChI=1/C33H36O/c1-21-13-7-10-16-27(21)24(4)30-19-20-31(34)33(26(6)29-18-12-9-15-23(29)3)32(30)25(5)28-17-11-8-14-22(28)2/h7-20,24-26,34H,1-6H3", "smiles": "OC1=CC=C(C(=C1C(C=2C=CC=CC2C)C)C(C=3C=CC=CC3C)C)C(C=4C=CC=CC4C)C"}, {"compound_id": 3242451, "pref_name": "4-TERT-BUTYL-2-(MORPHOLINOMETHYL)-3,6-XYLENOL", "inchikey": "WXCJDPZMVFVADC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO2/c1-12-10-15(17(3,4)5)13(2)14(16(12)19)11-18-6-8-20-9-7-18/h10,19H,6-9,11H2,1-5H3", "smiles": "Cc1c(O)c(CN2CCOCC2)c(C)c(c1)C(C)(C)C"}, {"compound_id": 3252279, "pref_name": "ISOHEXADECANAL", "inchikey": "IKBYSGSLCRPWRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h15-16H,3-14H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCCCC=O"}, {"compound_id": 3444413, "pref_name": "2-(2-AMINO-9-(PHENYLSULFONYL)-9H-PURIN-6-YLAMINO)-N-(4-NITROBENZO[D]THIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "SSPJXMVTIULYSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N10O5S3/c22-19-27-17(16-18(28-19)30(10-24-16)39(35,36)11-5-2-1-3-6-11)23-9-14(32)25-20(37)29-21-26-15-12(31(33)34)7-4-8-13(15)38-21/h1-8,10H,9H2,(H3,22,23,27,28)(H2,25,26,29,32,37)", "smiles": "Nc1nc(NCC(=O)NC(=S)Nc2nc3c(cccc3s2)[N+](=O)[O-])c4ncn(c4n1)S(=O)(=O)c5ccccc5"}, {"compound_id": 3211885, "pref_name": "2,3-DIBROMOPROPYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "QPDJAIAXLQDVMI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10Br2N2O4S/c14-6-8(15)7-21-22(19,20)12-3-1-2-10-9(12)4-5-11(17-16)13(10)18/h1-5,8H,6-7H2", "smiles": "[N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OCC(Br)CBr)C1=O"}, {"compound_id": 3458971, "pref_name": "1'-[1'-CHLORO-6H, 7H-INDOLO[2,3-C]ISOQUINOLIN-5-ONE-6-YL]FORMYL-3',5'-DIPHENYLPYRAZOLE", "inchikey": "VFMMZEGOVVHZQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H19ClN4O2/c32-21-15-16-25-24(17-21)28-22-13-7-8-14-23(22)30(37)35(29(28)33-25)31(38)36-27(20-11-5-2-6-12-20)18-26(34-36)19-9-3-1-4-10-19/h1-18,33H", "smiles": "Clc1ccc2[nH]c3N(C(=O)n4nc(cc4c5ccccc5)c6ccccc6)C(=O)c7ccccc7c3c2c1"}, {"compound_id": 3449011, "pref_name": "1-BENZYL-3-(HYDROXY(2-NITROPHENYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "MIBNGMKNBRHEQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4/c22-18(15-9-4-5-11-17(15)21(24)25)16-10-6-12-20(19(16)23)13-14-7-2-1-3-8-14/h1-5,7-9,11,16,18,22H,6,10,12-13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccccc3[N+](=O)[O-]"}, {"compound_id": 3196868, "pref_name": "9,10-DIHYDROPHENANTHRENE", "inchikey": "XXPBFNVKTVJZKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-8H,9-10H2", "smiles": "C1Cc2c(cccc2)c2ccccc12"}, {"compound_id": 3455009, "pref_name": "8-(2-BROMO-4,6-DIMETHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "VLHVQBWPYJQEEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17BrN2O3/c1-9-7-10(2)12(11(16)8-9)13-14(19)17-3-5-21-6-4-18(17)15(13)20/h7-8,13H,3-6H2,1-2H3", "smiles": "Cc1cc(C)c(C2C(=O)N3CCOCCN3C2=O)c(Br)c1"}, {"compound_id": 3200722, "pref_name": "1H,5H-BENZO[IJ]QUINOLIZINE, 2,3,6,7-TETRAHYDRO-", "inchikey": "DZFWNZJKBJOGFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1,4-5H,2-3,6-9H2", "smiles": "C1CN2CCCc3c2c(C1)ccc3"}, {"compound_id": 3438330, "pref_name": "1-(2,5-DIMETHOXYPHENYL)-3-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)PROP-2-EN-1-ONE", "inchikey": "PMHCDEOSOPJNBF-FOCLMDBBSA-N", "inchi": "InChI=1S/C27H24N2O3/c1-19-23(15-16-25(30)24-18-22(31-2)14-17-26(24)32-3)27(20-10-6-4-7-11-20)29(28-19)21-12-8-5-9-13-21/h4-18H,1-3H3/b16-15+", "smiles": "COc1ccc(OC)c(c1)C(=O)\\C=C\\c2c(C)nn(c3ccccc3)c2c4ccccc4"}, {"compound_id": 3434651, "pref_name": "N'-TERT-BUTYL-N'-(2-CHLOROBENZOYL)-2,2,4-TRIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "YJKKKPMIRSINTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27ClN2O3/c1-14-15(11-12-19-17(14)13-23(5,6)29-19)20(27)25-26(22(2,3)4)21(28)16-9-7-8-10-18(16)24/h7-12H,13H2,1-6H3,(H,25,27)", "smiles": "Cc1c2CC(C)(C)Oc2ccc1C(=O)NN(C(=O)c3ccccc3Cl)C(C)(C)C"}, {"compound_id": 3236397, "pref_name": "(1A,2\u00df,5A)-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTANE", "inchikey": "XOKSLPVRUOBDEW-CIUDSAMLSA-N", "inchi": "InChI=1/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3", "smiles": "C[C@H]1CC[C@H]2C[C@@H]1C2(C)C"}, {"compound_id": 3193699, "pref_name": "5-[[(1-HYDROXY-2-NAPHTHYL)CARBONYL][[3-[(1-OXOOCTADECYL)AMINO]PHENYL]METHYL]AMINO]PHTHALIC ACID", "inchikey": "DJMVLMJDUCYONC-UHFFFAOYSA-N", "inchi": "InChI=1/C44H54N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-40(47)45-34-22-19-20-32(29-34)31-46(35-26-28-37(43(50)51)39(30-35)44(52)53)42(49)38-27-25-33-21-17-18-23-36(33)41(38)48/h17-23,25-30,48H,2-16,24,31H2,1H3,(H,45,47)(H,50,51)(H,52,53)", "smiles": "O=C(O)C1=CC=C(C=C1C(=O)O)N(C(=O)C=2C=CC=3C=CC=CC3C2O)CC=4C=CC=C(C4)NC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3253708, "pref_name": "1-BENZYL 2-(TERT-BUTYL) (S)-PYRROLIDINE-1,2-DICARBOXYLATE", "inchikey": "OULMZZGGALAOLR-AWEZNQCLSA-N", "inchi": "InChI=1/C17H23NO4/c1-17(2,3)22-15(19)14-10-7-11-18(14)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3", "smiles": "O=C(OCC=1C=CC=CC1)N2CCCC2C(=O)OC(C)(C)C"}, {"compound_id": 3206249, "pref_name": "BENZENEACETIC ACID, (1R,2S,5R)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL ESTER", "inchikey": "GIFKSWTZIAVRIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O2/c1-13(2)16-10-9-14(3)11-17(16)20-18(19)12-15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3", "smiles": "CC1CCC(C(C)C)C(C1)OC(=O)Cc2ccccc2"}, {"compound_id": 3253257, "pref_name": "OXAZOLIDINE-2,5-DIONE", "inchikey": "ARAFEULRMHFMDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NO3/c5-2-1-4-3(6)7-2/h1H2,(H,4,6)", "smiles": "O=C1CNC(=O)O1"}, {"compound_id": 3245560, "pref_name": "ACETIC ACID, SULFO-, 1-OCTYL ESTER, SODIUM SALT", "inchikey": "PFDIDGFAIAAGSH-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H20O5S/c1-2-3-4-5-6-7-8-15-10(11)9-16(12,13)14/h2-9H2,1H3,(H,12,13,14)", "smiles": "[Na+].CCCCCCCCOC(=O)CS(=O)(=O)[O-]"}, {"compound_id": 3205339, "pref_name": "PROTODIOSCIN", "inchikey": "LVTJOONKWUXEFR-UEZXSUPNSA-N", "inchi": "InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1", "smiles": "C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O"}, {"compound_id": 3216696, "pref_name": "(2R,3R,4S,16S,17R,18R)-3,18-DIETHYL-1,2,3,4,5,15,16,17,18,19,22,24-DODECAHYDRO-2,7,13,17-TETRAMETHYL-1,19-DIOXO-21H-BILINE-8,12-DIPROPIONIC ACID", "inchikey": "DEEUSUJLZQQESV-BQUSTMGCSA-N", "inchi": "InChI=1/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)", "smiles": "O=C(O)CCC=1C(N=C(C1C)CC2NC(=O)C(CC)C2C)=CC=3NC(=C(C3CCC(=O)O)C)CC4NC(=O)C(C)C4CC"}, {"compound_id": 2319290, "pref_name": "AMITIFADINE HYDROCHLORIDE", "inchikey": "KAGBHVBIOJBGBD-NINOIYOQSA-N", "inchi": "InChI=1S/C11H11Cl2N.ClH/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11;/h1-3,8,14H,4-6H2;1H/t8-,11+;/m1./s1", "smiles": "Cl.Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl"}, {"compound_id": 3250903, "pref_name": "1,1'-(2-METHYL-1,3-PHENYLENE)BIS-1H-PYRROLE-2,5-DIONE", "inchikey": "LNAIBNHJQKDBNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O4/c1-9-10(16-12(18)5-6-13(16)19)3-2-4-11(9)17-14(20)7-8-15(17)21/h2-8H,1H3", "smiles": "Cc1c(cccc1N1C(=O)C=CC1=O)N1C(=O)C=CC1=O"}, {"compound_id": 2127109, "pref_name": "KW-2478", "inchikey": "VFUXSYAXEKYYMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3", "smiles": "CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC"}, {"compound_id": 3455633, "pref_name": "5-(2-CHLOROPHENYL)-2-(4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-OXADIAZOL-3(2H)-ONE", "inchikey": "VRHDZNYIJZUDFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8ClF3N2O3/c16-12-4-2-1-3-11(12)13-20-14(22)21(24-13)9-5-7-10(8-6-9)23-15(17,18)19/h1-8H", "smiles": "FC(F)(F)Oc1ccc(cc1)N2OC(=NC2=O)c3ccccc3Cl"}, {"compound_id": 3234311, "pref_name": "METHYL NONAFLUOROVALERATE", "inchikey": "OSDPSOBLGQUCQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3F9O2/c1-17-2(16)3(7,8)4(9,10)5(11,12)6(13,14)15/h1H3", "smiles": "COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3202527, "pref_name": "(ISOPROPYL)[(1,2,3,4-TETRAHYDRO-6-METHYL-7-NITRO-2-QUINOLYL)METHYL]AMMONIUM METHANESULPHONATE", "inchikey": "CPELYVXNHLDWEC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21N3O2.CH4O3S/c1-9(2)15-8-12-5-4-11-6-10(3)14(17(18)19)7-13(11)16-12;1-5(2,3)4/h6-7,9,12,15-16H,4-5,8H2,1-3H3;1H3,(H,2,3,4)", "smiles": "O=[N+]([O-])C1=CC=2NC(CCC2C=C1C)C[NH2+]C(C)C.O=S(=O)([O-])C"}, {"compound_id": 3239731, "pref_name": "[D-ASP3]MC-HTYR", "inchikey": "BTHUKOWVYGPUOP-QDFQMAEMSA-N", "inchi": "InChI=1S/C52H72N10O13/c1-29(26-30(2)42(75-7)27-35-12-9-8-10-13-35)15-21-37-31(3)45(66)60-40(50(71)72)23-24-44(65)62(6)33(5)47(68)56-32(4)46(67)59-39(22-18-34-16-19-36(63)20-17-34)49(70)61-41(51(73)74)28-43(64)57-38(48(69)58-37)14-11-25-55-52(53)54/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,56,68)(H,57,64)(H,58,69)(H,59,67)(H,60,66)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@H](C)C1=O)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3258828, "pref_name": "METHYL TRI-O-ACETYL-1-BROMO-1-DEOXY-A-D-GLUCOPYRANURONATE", "inchikey": "GWTNLHGTLIBHHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17BrO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3", "smiles": "O=C(OC1C(Br)OC(C(=O)OC)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3245345, "pref_name": "BUTYL CIS-9-OCTADECENOATE", "inchikey": "WIBFFTLQMKKBLZ-SEYXRHQNSA-N", "inchi": "InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCCCC"}, {"compound_id": 3214610, "pref_name": "2-CHLORO-4-NONYLPHENOL", "inchikey": "HJBUWTLHZIRBIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23ClO/c1-2-3-4-5-6-7-8-9-13-10-11-15(17)14(16)12-13/h10-12,17H,2-9H2,1H3", "smiles": "CCCCCCCCCc1cc(Cl)c(O)cc1"}, {"compound_id": 3248373, "pref_name": "2-AMINO-4-((4-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)BENZOYL)AMINO)BENZENESULPHONIC ACID", "inchikey": "SFJMKHDOGYSZHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O5S/c1-10-8-16(22)21(20-10)13-5-2-11(3-6-13)17(23)19-12-4-7-15(14(18)9-12)27(24,25)26/h2-7,9H,8,18H2,1H3,(H,19,23)(H,24,25,26)", "smiles": "CC1=NN(C(=O)C1)c1ccc(cc1)C(=O)Nc1cc(N)c(cc1)S(=O)(=O)O"}, {"compound_id": 3224282, "pref_name": "PENTASODIUM TRIPHOSPHATE", "inchikey": "HWGNBUXHKFFFIH-UHFFFAOYSA-I", "inchi": "InChI=1S/5Na.H5O10P3/c;;;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h;;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q5*+1;/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O"}, {"compound_id": 3194594, "pref_name": "2-PROPENOIC ACID, 3-[4-[[(4-METHOXYPHENYL)METHYLENE]AMINO]PHENYL]-, ETHYL ESTER", "inchikey": "FMNNRRPDXZWUAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO3/c1-3-23-19(21)13-8-15-4-9-17(10-5-15)20-14-16-6-11-18(22-2)12-7-16/h4-14H,3H2,1-2H3/b13-8+,20-14+", "smiles": "CCOC(=O)/C=C/c1ccc(cc1)N=Cc1ccc(OC)cc1"}, {"compound_id": 3252058, "pref_name": "6-HYDROXYPHENPROCOUMON", "inchikey": "BKRXPRMCBOAGQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O4/c1-2-13(11-6-4-3-5-7-11)16-17(20)14-10-12(19)8-9-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3", "smiles": "CCC(c1ccccc1)c1c(c2cc(ccc2oc1=O)O)O"}, {"compound_id": 3214179, "pref_name": "2-NAPHTHYL SALICYLATE", "inchikey": "ZBJVLWIYKOAYQH-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12O3/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-11,18H", "smiles": "O=C(OC=1C=CC=2C=CC=CC2C1)C=3C=CC=CC3O"}, {"compound_id": 3199621, "pref_name": "TERT-HEXADECYL MERCAPTAN", "inchikey": "ZJCZFAAXZODMQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2,3)17/h17H,4-15H2,1-3H3", "smiles": "SCCCCCCCCCCCCC(C)(C)C"}, {"compound_id": 3249803, "pref_name": "DOCOSYL HYDROGEN FUMARATE", "inchikey": "RMLKCUDDJZHVOL-GHVJWSGMSA-N", "inchi": "InChI=1/C26H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-30-26(29)23-22-25(27)28/h22-23H,2-21,24H2,1H3,(H,27,28)", "smiles": "O=C(O)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3218420, "pref_name": "4-(3-(4-PIPERIDYL)PROPYL)PIPERIDINE-1-ETHANOL", "inchikey": "KTRJPKYFFZFQJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30N2O/c18-13-12-17-10-6-15(7-11-17)3-1-2-14-4-8-16-9-5-14/h14-16,18H,1-13H2", "smiles": "OCCN1CCC(CCCC2CCNCC2)CC1"}, {"compound_id": 3196456, "pref_name": "UNDECENE", "inchikey": "JOHIXGUTSXXADV-HWKANZROSA-N", "inchi": "InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3,5H,4,6-11H2,1-2H3/b5-3+", "smiles": "CCCCCCCCC=CC"}, {"compound_id": 3225201, "pref_name": "BENZAMIDE, N-(4-AMINO-2,5-DIETHOXYPHENYL)-", "inchikey": "CNXZLZNEIYFZGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20)", "smiles": "CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1N"}, {"compound_id": 3261713, "pref_name": "TP_4033", "inchikey": "OYZWBFKOVRRZED-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O2/c16-14-11-7-5-3-1-2-4-6-9-13-10-8-12-17-15(13)14/h14,16H,1-12H2", "smiles": "OC1CCCCCCCCCC2=C1OCCC2"}, {"compound_id": 3225374, "pref_name": "2-DECENAL", "inchikey": "MMFCJPPRCYDLLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3", "smiles": "CCCCCCCC=CC=O"}, {"compound_id": 3243393, "pref_name": "2,5-DIETHOXY-4-NITROANILINE", "inchikey": "DPXZULKECUHOKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O4/c1-3-15-9-6-8(12(13)14)10(16-4-2)5-7(9)11/h5-6H,3-4,11H2,1-2H3", "smiles": "CCOc1cc(N)c(OCC)cc1[N+](=O)[O-]"}, {"compound_id": 3444523, "pref_name": "2-(3-(5-METHYL-3-PHENYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)-N-(PYRIDIN-3-YL)ACETAMIDE", "inchikey": "DKOBEEYQFGERKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N6O2/c1-15-12-18(16-6-3-2-4-7-16)24-27(15)19-9-10-21(29)26(25-19)14-20(28)23-17-8-5-11-22-13-17/h2-13H,14H2,1H3,(H,23,28)", "smiles": "Cc1cc(nn1C2=NN(CC(=O)Nc3cccnc3)C(=O)C=C2)c4ccccc4"}, {"compound_id": 3445033, "pref_name": "5-((BENZYL(4-BROMOBENZYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "BRJLNESNMQYEGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22BrNO2/c1-26-22-12-9-19(13-21(22)25)16-24(14-17-5-3-2-4-6-17)15-18-7-10-20(23)11-8-18/h2-13,25H,14-16H2,1H3", "smiles": "COc1ccc(CN(Cc2ccccc2)Cc3ccc(Br)cc3)cc1O"}, {"compound_id": 3193299, "pref_name": "2,2'-[1,6-HEXANEDIYLBIS(NITRILOMETHYLIDYNE)]BISPHENOL", "inchikey": "DXVHKINVBJRBGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24N2O2/c23-19-11-5-3-9-17(19)15-21-13-7-1-2-8-14-22-16-18-10-4-6-12-20(18)24/h3-6,9-12,15-16,23-24H,1-2,7-8,13-14H2", "smiles": "OC=1C=CC=CC1C=NCCCCCCN=CC=2C=CC=CC2O"}, {"compound_id": 3260189, "pref_name": "4H-1,2,4-TRIAZOLE, 4-[[BIS(4-FLUOROPHENYL)METHYLSILYL]METHYL]-", "inchikey": "RGLIERASAJGROG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F2N3Si/c17-14-5-1-12(2-6-14)16(13-3-7-15(18)8-4-13)22-11-21-9-19-20-10-21/h1-10,16H,11H2", "smiles": "Fc1ccc(cc1)C([Si]Cn1cnnc1)c1ccc(F)cc1"}, {"compound_id": 3240986, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 11 EO", "inchikey": "CECDBJTWUHHMGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H84O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-46-19-21-48-23-25-50-27-29-52-31-33-54-35-37-56-38-36-55-34-32-53-30-28-51-26-24-49-22-20-47-18-16-42(45)57-40-41(44)39-43/h41,43-44H,2-40H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3459896, "pref_name": "7'-AMINO-2,2'-DIOXO-4'-THIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE", "inchikey": "AIXACYMESWIPMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9N5O3S/c16-5-7-10(17)23-11-9(12(24)20-14(22)19-11)15(7)6-3-1-2-4-8(6)18-13(15)21/h1-4H,17H2,(H,18,21)(H2,19,20,22,24)", "smiles": "NC1=C(C#N)C2(C(=O)Nc3ccccc23)C4=C(NC(=O)NC4=S)O1"}, {"compound_id": 3430451, "pref_name": "ENCECALIN", "inchikey": "WXVLCNREBFDEKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3", "smiles": "COc1cc2OC(C)(C)C=Cc2cc1C(=O)C"}, {"compound_id": 3251957, "pref_name": "4-VINYL-1-CYCLOHEXENE DIOXIDE", "inchikey": "OECTYKWYRCHAKR-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2/t5-,6-,7+,8-/m1/s1", "smiles": "C1OC1C1CCC2OC2C1"}, {"compound_id": 3221895, "pref_name": "8-HYDROXY-DELTA-9-TETRAHYDROCANNABINOL", "inchikey": "INKUWBOHCFHXTJ-YNPPLXCJSA-N", "inchi": "InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15-,16-,17?/m1/s1", "smiles": "CCCCCc1cc(c2[C@@H]3C=C(C)C(C[C@H]3C(C)(C)Oc2c1)O)O"}, {"compound_id": 3429380, "pref_name": "2-(2,5-DICHLOROPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "IUVCPTQHERAVBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2NO/c16-11-6-7-13(17)12(8-11)15-18-14(9-19-15)10-4-2-1-3-5-10/h1-8,14H,9H2", "smiles": "Clc1ccc(Cl)c(c1)C2=NC(CO2)c3ccccc3"}, {"compound_id": 3212306, "pref_name": "4-CHLOROTHIENO[3,2,C]-PYRIDINE", "inchikey": "VFPFMOXMHVQFNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNS/c8-7-5-2-4-10-6(5)1-3-9-7/h1-4H", "smiles": "Clc1nccc2sccc12"}, {"compound_id": 3261466, "pref_name": "DIMETHYL CHLOROOXOSUCCINATE", "inchikey": "HQOMJNUPLXPBNB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7ClO5/c1-11-5(9)3(7)4(8)6(10)12-2/h3H,1-2H3", "smiles": "O=C(OC)C(=O)C(Cl)C(=O)OC"}, {"compound_id": 3249190, "pref_name": "DIMETHYL METHYLENEMALONATE", "inchikey": "KTLZQSZGORXBED-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O4/c1-4(5(7)9-2)6(8)10-3/h1H2,2-3H3", "smiles": "COC(=O)C(=C)C(=O)OC"}, {"compound_id": 3209747, "pref_name": "MESACONINE", "inchikey": "GQRPJUIKGLHLLN-VSTHTWNCSA-N", "inchi": "InChI=1S/C24H39NO9/c1-25-8-21(9-31-2)11(26)6-12(32-3)23-10-7-22(29)18(27)13(10)24(30,19(28)20(22)34-5)14(17(23)25)15(33-4)16(21)23/h10-20,26-30H,6-9H2,1-5H3/t10-,11-,12+,13-,14+,15+,16-,17?,18-,19+,20+,21+,22-,23+,24-/m1/s1", "smiles": "CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC"}, {"compound_id": 3254747, "pref_name": "2-ETHYLHEXYL-2-CYANO-3-(4-METHOXYPHENYL)-3-PHENYLPROP-2-ENOATE", "inchikey": "WAJCJDLRJVDSSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29NO3/c1-4-6-10-19(5-2)18-29-25(27)23(17-26)24(20-11-8-7-9-12-20)21-13-15-22(28-3)16-14-21/h7-9,11-16,19H,4-6,10,18H2,1-3H3", "smiles": "CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccc(OC)cc1"}, {"compound_id": 3455180, "pref_name": "2,2-DICHLORO-3,3-DIMETHYLCYCLOPROPANECARBONITRILE", "inchikey": "YSQVCSWVMCTQEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7Cl2N/c1-5(2)4(3-9)6(5,7)8/h4H,1-2H3", "smiles": "CC1(C)C(C#N)C1(Cl)Cl"}, {"compound_id": 3248490, "pref_name": "BENZOIC ACID, 2-(3-CHLOROBENZOYL)-", "inchikey": "FSMXJLAATHSRCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClO3/c15-10-5-3-4-9(8-10)13(16)11-6-1-2-7-12(11)14(17)18/h1-8H,(H,17,18)", "smiles": "OC(=O)c1c(cccc1)C(=O)c1cc(Cl)ccc1"}, {"compound_id": 3456941, "pref_name": "5-((2-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENYL)(METHOXY)METHYL)-3-METHYLISOXAZOLE", "inchikey": "LUKJEUFBQYVEFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClF3N2O3/c1-10-7-15(27-24-10)16(25-2)12-5-3-4-6-14(12)26-17-13(19)8-11(9-23-17)18(20,21)22/h3-9,16H,1-2H3", "smiles": "COC(c1onc(C)c1)c2ccccc2Oc3ncc(cc3Cl)C(F)(F)F"}, {"compound_id": 3433072, "pref_name": "(E)-N-(4-((TERT-BUTOXYIMINO)METHYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE ", "inchikey": "DFLWRURXMMLCAH-SSDVNMTOSA-N", "inchi": "InChI=1S/C19H19F2N3O3/c1-19(2,3)27-22-11-12-7-9-13(10-8-12)23-18(26)24-17(25)16-14(20)5-4-6-15(16)21/h4-11H,1-3H3,(H2,23,24,25,26)/b22-11+", "smiles": "CC(C)(C)O\\N=C\\c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3230217, "pref_name": "HOPANTENIC ACID", "inchikey": "SBBDHANTMHIRGW-QMMMGPOBSA-N", "inchi": "InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1", "smiles": "CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)O"}, {"compound_id": 3197634, "pref_name": "5-(2-BROMOETHYL)QUINOLIN-8-OL", "inchikey": "QJLCMWNBAWWWHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10BrNO/c12-6-5-8-3-4-10(14)11-9(8)2-1-7-13-11/h1-4,7,14H,5-6H2", "smiles": "Oc1c2ncccc2c(CCBr)cc1"}, {"compound_id": 3261470, "pref_name": "5-FLUORO-1-INDANONE", "inchikey": "WVPPBVAMKNQXJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7FO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2", "smiles": "Fc1ccc2C(=O)CCc2c1"}, {"compound_id": 3460531, "pref_name": "N-(3-CHLOROPHENYL)-2-[(2-OXO-3-PHENYL-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "LQBJSMSOHRDWEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16ClN5O2S/c25-16-9-6-10-17(13-16)26-20(31)14-33-24-27-19-12-5-4-11-18(19)22-28-23(32)21(29-30(22)24)15-7-2-1-3-8-15/h1-13H,14H2,(H,26,31)", "smiles": "Clc1cccc(NC(=O)CSC2=Nc3ccccc3C4=NC(=O)C(=NN24)c5ccccc5)c1"}, {"compound_id": 3428437, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-3-(4-CHLORO-BENZYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "CAJIJFDDSSIIRU-IMRQLAEWSA-N", "inchi": "InChI=1S/C31H35ClN4O4/c1-4-6-8-28-33-19-26(35(28)20-22-9-13-24(14-10-22)30(38)40-3)18-27-29(37)34(17-7-5-2)31(39)36(27)21-23-11-15-25(32)16-12-23/h9-16,18-19H,4-8,17,20-21H2,1-3H3/b27-18-", "smiles": "CCCCN1C(=O)N(Cc2ccc(Cl)cc2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3452565, "pref_name": "1-BIPHENYL-4-YL-2-PHENYL-1-(5-PHENYL-BENZOFURAN-2-YL)ETHANOL", "inchikey": "VLAYCUWEIIJVPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H26O2/c35-34(24-25-10-4-1-5-11-25,31-19-16-28(17-20-31)26-12-6-2-7-13-26)33-23-30-22-29(18-21-32(30)36-33)27-14-8-3-9-15-27/h1-23,35H,24H2", "smiles": "OC(Cc1ccccc1)(c2oc3ccc(cc3c2)c4ccccc4)c5ccc(cc5)c6ccccc6"}, {"compound_id": 3445070, "pref_name": "DI(1-PHENYLETHYL)1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "YERBXEZLKYEZKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H31ClN2O4S/c1-20-29(33(38)40-22(3)24-11-7-5-8-12-24)31(28-19-42-32(37-28)26-15-17-27(35)18-16-26)30(21(2)36-20)34(39)41-23(4)25-13-9-6-10-14-25/h5-19,22-23,31,36H,1-4H3", "smiles": "CC(OC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC(C)c4ccccc4)C)c5ccccc5"}, {"compound_id": 3434599, "pref_name": "1-ETHYL-2-(4-METHYLBENZYLIDENE)-N'-NITROHYDRAZINECARBOXIMIDAMIDE", "inchikey": "QRBSJAONUHTZGH-MDWZMJQESA-N", "inchi": "InChI=1S/C11H15N5O2/c1-3-15(11(12)14-16(17)18)13-8-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H2,12,14)/b13-8+", "smiles": "CCN(\\N=C\\c1ccc(C)cc1)\\C(=N\\[N+](=O)[O-])\\N"}, {"compound_id": 3202977, "pref_name": "DIETHANOLAMINE DISTEARATE STEARAMIDE", "inchikey": "PWKCDSIZVIREPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C58H113NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(60)59(52-54-63-57(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53-55-64-58(62)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-55H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3460679, "pref_name": "2-(4-OXOCHROMAN-2-YL)PHENYL PHENYLCARBAMATE", "inchikey": "VNQPBONHYBMYHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17NO4/c24-18-14-21(26-19-12-6-4-10-16(18)19)17-11-5-7-13-20(17)27-22(25)23-15-8-2-1-3-9-15/h1-13,21H,14H2,(H,23,25)", "smiles": "O=C(Nc1ccccc1)Oc2ccccc2C3CC(=O)c4ccccc4O3"}, {"compound_id": 3431517, "pref_name": "5-HYDROXY-7-(2-(4-METHYLPIPERAZIN-1-YL)ETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE ", "inchikey": "KVPSVYMNKHZPDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O4/c1-23-7-9-24(10-8-23)11-12-27-17-13-18(25)22-19(26)15-20(28-21(22)14-17)16-5-3-2-4-6-16/h2-6,13-15,25H,7-12H2,1H3", "smiles": "CN1CCN(CCOc2cc(O)c3C(=O)C=C(Oc3c2)c4ccccc4)CC1"}, {"compound_id": 3244020, "pref_name": "2,4-DIAMINO-6-METHYLPHENOL HYDROCHLORIDE", "inchikey": "KFKLSCXTXRXTCC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O.ClH/c1-4-2-5(8)3-6(9)7(4)10;/h2-3,10H,8-9H2,1H3;1H", "smiles": "Cl.OC=1C(N)=CC(N)=CC1C"}, {"compound_id": 3217710, "pref_name": "N-[N-[(BENZYLOXY)CARBONYL]-L-A-GLUTAMYL]-L-TYROSINE", "inchikey": "XLUMOZQZGPJGTL-ROUUACIJSA-N", "inchi": "InChI=1/C22H24N2O8/c25-16-8-6-14(7-9-16)12-18(21(29)30)23-20(28)17(10-11-19(26)27)24-22(31)32-13-15-4-2-1-3-5-15/h1-9,17-18,25H,10-13H2,(H,23,28)(H,24,31)(H,26,27)(H,29,30)", "smiles": "O=C(O)CCC(NC(=O)OCC=1C=CC=CC1)C(=O)NC(C(=O)O)CC2=CC=C(O)C=C2"}, {"compound_id": 3198851, "pref_name": "1-PROPANAMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXOOCTADECYL)AMINO]-, INNER SALT", "inchikey": "QVRMIJZFODZFNE-UHFFFAOYSA-O", "inchi": "InChI=1S/C25H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(28)26-21-19-22-27(2,3)23-25(29)30/h4-23H2,1-3H3,(H-,26,28,29,30)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O"}, {"compound_id": 3193243, "pref_name": "TOLNIDAMINE", "inchikey": "IWKDFIXLGQOEKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O2/c1-10-8-12(17)7-6-11(10)9-19-14-5-3-2-4-13(14)15(18-19)16(20)21/h2-8H,9H2,1H3,(H,20,21)", "smiles": "Cc1cc(Cl)ccc1Cn2nc(C(O)=O)c3ccccc23"}, {"compound_id": 3216527, "pref_name": "1-DECANAMINE, N-METHYL-N-OCTYL-", "inchikey": "CQFRPHDWUIZNOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41N/c1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2/h4-19H2,1-3H3", "smiles": "CCCCCCCCCCN(C)CCCCCCCC"}, {"compound_id": 3253271, "pref_name": "2-METHYL-4-OXO-4H-PYRAN-3-YL LACTATE", "inchikey": "MDIWGYQROJRXEW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O5/c1-5(10)9(12)14-8-6(2)13-4-3-7(8)11/h3-5,10H,1-2H3", "smiles": "O=C1C=COC(=C1OC(=O)C(O)C)C"}, {"compound_id": 3223895, "pref_name": "3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIYL DI(UNDEC-10-ENOATE)", "inchikey": "IFTBBSBRIXUVBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H66O10/c1-3-5-7-9-11-13-15-17-19-35(37)45-33-31-43-29-27-41-25-23-39-21-22-40-24-26-42-28-30-44-32-34-46-36(38)20-18-16-14-12-10-8-6-4-2/h3-4H,1-2,5-34H2", "smiles": "C=CCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOC(=O)CCCCCCCCC=C"}, {"compound_id": 3222760, "pref_name": "5-METHYL-4,4-DIPHENYL-6-PIPERIDINOHEXAN-3-ONE", "inchikey": "KNIKXRHJCUWYNL-UHFFFAOYSA-N", "inchi": "InChI=1/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)20(2)19-25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3", "smiles": "O=C(CC)C(C=1C=CC=CC1)(C=2C=CC=CC2)C(C)CN3CCCCC3"}, {"compound_id": 3429838, "pref_name": "P-TOLYL(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "VVBCTALBQBMVOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19F3N2O/c1-14-5-7-15(8-6-14)18(25)24-11-9-23(10-12-24)17-4-2-3-16(13-17)19(20,21)22/h2-8,13H,9-12H2,1H3", "smiles": "Cc1ccc(cc1)C(=O)N2CCN(CC2)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3210861, "pref_name": "4,5-EPOXYDEC-2(TRANS)-ENAL", "inchikey": "HIOMEXREAUSUBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3", "smiles": "CCCCCC1C(O1)C=CC=O"}, {"compound_id": 3205621, "pref_name": "3,4-DIHYDROXY-5-(3-METHYLBUT-2-ENYL)-2-(2-METHYL-1-OXOBUTYL)-4-(4-METHYL-1-OXOPENT-3-ENYL)CYCLOPENT-2-EN-1-ONE", "inchikey": "QHRQNLXYMFCGPB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H30O5/c1-7-14(6)18(23)17-19(24)15(10-8-12(2)3)21(26,20(17)25)16(22)11-9-13(4)5/h8-9,14-15,25-26H,7,10-11H2,1-6H3", "smiles": "O=C(C=1C(=O)C(CC=C(C)C)C(O)(C(=O)CC=C(C)C)C1O)C(C)CC"}, {"compound_id": 3459931, "pref_name": "4-AMINO-N-((3-(2-FLUOROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "GENRGYDCBUSSHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17FN4O3S/c22-17-6-2-4-8-19(17)26-20(25-18-7-3-1-5-16(18)21(26)27)13-24-30(28,29)15-11-9-14(23)10-12-15/h1-12,24H,13,23H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccccc4F"}, {"compound_id": 3446014, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL 2-METHYLBENZOATE", "inchikey": "TVQAJVAGJWCNPP-JBTWBBNCSA-N", "inchi": "InChI=1S/C48H53NO14/c1-25-16-14-15-21-31(25)43(56)62-41-39-46(7,33(52)22-34-47(39,24-59-34)63-28(4)51)40(54)38(60-27(3)50)35-26(2)32(23-48(41,58)45(35,5)6)61-44(57)37(53)36(29-17-10-8-11-18-29)49-42(55)30-19-12-9-13-20-30/h8-21,32-34,36-39,41,52-53,58H,22-24H2,1-7H3,(H,49,55)/t32-,33-,34+,36-,37+,38+,39-,41-,46+,47-,48+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4C)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3243137, "pref_name": "3-[[4-(BENZOYLETHYLAMINO)-2-METHYLPHENYL]AZO]-4-HYDROXYNAPHTHALENE-1-SULPHONIC ACID", "inchikey": "XZVZLEXTMDWIEK-UHFFFAOYSA-N", "inchi": "InChI=1/C26H23N3O5S/c1-3-29(26(31)18-9-5-4-6-10-18)19-13-14-22(17(2)15-19)27-28-23-16-24(35(32,33)34)20-11-7-8-12-21(20)25(23)30/h4-16,30H,3H2,1-2H3,(H,32,33,34)", "smiles": "O=C(c1ccccc1)N(CC)c4ccc(N=Nc3cc(c2ccccc2c3O)S(O)(=O)=O)c(C)c4"}, {"compound_id": 3451793, "pref_name": "3-(4-METHYLPHENYL)-4-{[4-(DIBENZO[B,F][1,4]THIAZEPIN-11-YL)PIPERAZIN-1-YL]METHYL}SYDNONE", "inchikey": "XMNXLCOQSBQWPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25N5O2S/c1-19-10-12-20(13-11-19)32-23(27(33)34-29-32)18-30-14-16-31(17-15-30)26-21-6-2-4-8-24(21)35-25-9-5-3-7-22(25)28-26/h2-13H,14-18H2,1H3", "smiles": "Cc1ccc(cc1)[n+]2noc([O-])c2CN3CCN(CC3)C4=Nc5ccccc5Sc6ccccc46"}, {"compound_id": 3202541, "pref_name": "N,N'-((3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS((6-HYDROXY-2-METHYL-5-(1-METHYLETHYL)-3,1-PHENYLENE)METHYLENE))BIS(N-(CARBOXYMETHYL)GLYCINE)", "inchikey": "AGXCADFSYJNMEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H44N2O12/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)", "smiles": "CC(C)c1cc(c(C)c(C[NH+](CC(=O)O)CC(=O)[O-])c1O)C1(OC(=O)c2c1cccc2)c1c(C)c(C[NH+](CC(=O)O)CC(=O)[O-])c(O)c(c1)C(C)C"}, {"compound_id": 3454605, "pref_name": "4-CHLORO-N-(3-ETHOXY-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "ODONVSXDSREWEK-JLHYYAGUSA-N", "inchi": "InChI=1S/C11H12ClN3OS/c1-3-16-11-14-10(17-15(11)2)13-9-6-4-8(12)5-7-9/h4-7H,3H2,1-2H3/b13-10+", "smiles": "CCOC1=N\\C(=N/c2ccc(Cl)cc2)\\SN1C"}, {"compound_id": 3247443, "pref_name": "POLYESTER OF 1,2-PROPANEDIOL WITH SEBACIC ACID", "inchikey": "JQGRPPCZXQJUAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4.C3H8O2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-3(5)2-4/h1-8H2,(H,11,12)(H,13,14);3-5H,2H2,1H3", "smiles": "CC(O)CO.OC(=O)CCCCCCCCC(O)=O"}, {"compound_id": 3453568, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "DVXADADFQGILIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3O/c1-16(2,3)12-7-5-11(6-8-12)9-18-15(21)14-13(17)10-19-20(14)4/h5-8,10H,9H2,1-4H3,(H,18,21)", "smiles": "Cn1ncc(Cl)c1C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3222567, "pref_name": "BREVETOXIN B1", "inchikey": "LUNOZQKEODBLAF-BTMAFXPRSA-N", "inchi": "InChI=1S/C52H75NO17S/c1-26-17-32-37(24-50(6)39(63-32)22-36-46(69-50)27(2)18-44(55)65-36)62-31-11-13-49(5)40(66-45(26)31)23-41-51(7,70-49)25-43-48(4,68-41)12-9-10-30-33(64-43)20-35-34(61-30)21-42-52(8,67-35)38(54)19-29(60-42)16-28(3)47(56)53-14-15-71(57,58)59/h9-10,18,26,29-43,45-46,54H,3,11-17,19-25H2,1-2,4-8H3,(H,53,56)(H,57,58,59)/b10-9-/t26-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40+,41-,42-,43-,45-,46-,48+,49-,50+,51+,52+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H](C[C@]3([C@H](O2)C[C@H]4[C@H](O3)C(=CC(=O)O4)C)C)O[C@@H]5[C@@H]1O[C@H]6C[C@@H]7[C@](C[C@@H]8[C@@](O7)(C/C=C[C@@H]9[C@@H](O8)C[C@@H]1[C@@H](O9)C[C@@H]2[C@@](O1)([C@H](C[C@H](O2)CC(=C)C(=O)NCCS(=O)(=O)O)O)C)C)(O[C@@]6(CC5)C)C"}, {"compound_id": 3259974, "pref_name": "6-BUTYL-1,4-DIHYDRO-4-OXO-7-(PHENYLMETHOXY)QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "RJKIJUZPBRQEJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO4/c1-2-3-9-15-10-16-18(22-12-17(20(16)23)21(24)25)11-19(15)26-13-14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3,(H,22,23)(H,24,25)", "smiles": "CCCCc1cc2c([nH]cc(C(=O)O)c2=O)cc1OCc1ccccc1"}, {"compound_id": 3437998, "pref_name": "5-((4-(DIMETHYLAMINO)PHENYLAMINO)((6-HYDROXY-6-METHYLHEPTAN-2-YL)(4-ISOBUTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "LOZFCOFLGALJOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H49N3O5/c1-23(2)21-25-12-14-26(15-13-25)22-37(24(3)11-10-20-33(4,5)40)30(29-31(38)41-34(6,7)42-32(29)39)35-27-16-18-28(19-17-27)36(8)9/h12-19,23-24,35,40H,10-11,20-22H2,1-9H3", "smiles": "CC(C)Cc1ccc(CN(C(C)CCCC(C)(C)O)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3)N(C)C)cc1"}, {"compound_id": 3215796, "pref_name": "1-[(PHOSPHONOOXY)METHYL]ETHYLENE DILAURATE", "inchikey": "OKLASJZQBDJAPH-UHFFFAOYSA-N", "inchi": "InChI=1/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)", "smiles": "O=C(OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)O)CCCCCCCCCCC"}, {"compound_id": 3215809, "pref_name": "2,3-DIHYDRO-2-OXOBENZOXAZOLE-6-SULPHONAMIDE", "inchikey": "FKHFSNZMBFSMHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O4S/c8-14(11,12)4-1-2-5-6(3-4)13-7(10)9-5/h1-3H,(H,9,10)(H2,8,11,12)", "smiles": "NS(=O)(=O)c1cc2c([nH]c(=O)o2)cc1"}, {"compound_id": 3458420, "pref_name": "4-BENZYL-6-(1-BROMO-2-PHENYLETHYL)-5-HYDROXY-1,3-BIS(NAPHTHALEN-1-YLMETHYL)TETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "ULCDVWDXJDWVKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H37BrN2O2/c42-37(25-29-13-3-1-4-14-29)39-40(45)38(26-30-15-5-2-6-16-30)43(27-33-21-11-19-31-17-7-9-23-35(31)33)41(46)44(39)28-34-22-12-20-32-18-8-10-24-36(32)34/h1-24,37-40,45H,25-28H2", "smiles": "OC1C(Cc2ccccc2)N(Cc3cccc4ccccc34)C(=O)N(Cc5cccc6ccccc56)C1C(Br)Cc7ccccc7"}, {"compound_id": 3231918, "pref_name": "1-CHLORO-2,4-DINITROBENZENE", "inchikey": "VYZAHLCBVHPDDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H", "smiles": "Clc1ccc(cc1N(=O)=O)N(=O)=O"}, {"compound_id": 3262467, "pref_name": "BUTANE, 1-IODO-3-METHYL-", "inchikey": "BUZZUHJODKQYTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11I/c1-5(2)3-4-6/h5H,3-4H2,1-2H3", "smiles": "CC(C)CCI"}, {"compound_id": 3450564, "pref_name": "PENTYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLPENTANOATE", "inchikey": "OHWFEJMATJXKQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32N4O5S/c1-6-9-10-11-27-16(23)15(12-14(4)5)28(25,26)17-19-13-22(20-17)18(24)21(7-2)8-3/h13-15H,6-12H2,1-5H3", "smiles": "CCCCCOC(=O)C(CC(C)C)S(=O)(=O)c1ncn(n1)C(=O)N(CC)CC"}, {"compound_id": 3443095, "pref_name": "6-AZAURACIL", "inchikey": "SSPYSWLZOPCOLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)", "smiles": "O=C1NN=CC(=O)N1"}, {"compound_id": 3459982, "pref_name": "(2Z,4Z)-8-METHOXY-N-(2-MORPHOLINOETHYL)-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "BPKMESLXIHBGSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5O2S/c1-24-15-2-3-16-13(11-15)10-14-12-20-22-18(26-17(14)21-16)19-4-5-23-6-8-25-9-7-23/h2-3,10-12H,4-9H2,1H3,(H,19,22)", "smiles": "COc1ccc2nc3SC(=NN=Cc3cc2c1)NCCN4CCOCC4"}, {"compound_id": 3433748, "pref_name": "(Z)-N'-(7-BROMO-2-OXOINDOLIN-3-YLIDENE)-3-FLUOROBENZOHYDRAZIDE", "inchikey": "NEGRIBQCVPMZJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrFN3O2/c16-11-6-2-5-10-12(11)18-15(22)13(10)19-20-14(21)8-3-1-4-9(17)7-8/h1-7H,(H,20,21)(H,18,19,22)", "smiles": "Fc1cccc(c1)C(=O)N\\N=C\\2/C(=O)Nc3c(Br)cccc23"}, {"compound_id": 3261011, "pref_name": "3-ETHOXYTOLUENE", "inchikey": "UALKQROXOHJHFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-3-10-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3", "smiles": "CCOc1cc(C)ccc1"}, {"compound_id": 3242875, "pref_name": "ISOCIL", "inchikey": "PSYBGEADHLUXCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11BrN2O2/c1-4(2)11-7(12)6(9)5(3)10-8(11)13/h4H,1-3H3,(H,10,13)", "smiles": "CC(C)n1c(=O)[nH]c(C)c(Br)c1=O"}, {"compound_id": 3225780, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 4,5,6,7-TETRACHLORO-2-TRICYCLO[3.3.1.13,7]DEC-2-YL-", "inchikey": "KEEUXWVQBUEGFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl4NO2/c19-12-10-11(13(20)15(22)14(12)21)18(25)23(17(10)24)16-8-2-6-1-7(4-8)5-9(16)3-6/h6-9,16H,1-5H2/t6-,7+,8-,9+,16-", "smiles": "Clc1c(Cl)c(Cl)c(Cl)c2c1C(=O)N(C1C3CC4CC(C3)CC1C4)C2=O"}, {"compound_id": 3426950, "pref_name": "5-((6,6-DIMETHYLHEPTA-2,4-DIYNYL)(METHYL)AMINO)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL DIETHYL PHOSPHATE ", "inchikey": "KKACVYNFETULQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31N2O5P/c1-7-28-31(27,29-8-2)30-21-17-18-19(24-22(21)26)13-12-14-20(18)25(6)16-11-9-10-15-23(3,4)5/h12-14,21H,7-8,16-17H2,1-6H3,(H,24,26)", "smiles": "CCOP(=O)(OCC)OC1Cc2c(NC1=O)cccc2N(C)CC#CC#CC(C)(C)C"}, {"compound_id": 3238837, "pref_name": "1-PROPANAMINE, 3-(2-METHOXYETHOXY)-", "inchikey": "PWGVOCGNHYMDLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO2/c1-8-5-6-9-4-2-3-7/h2-7H2,1H3", "smiles": "COCCOCCC[NH3+]"}, {"compound_id": 2318785, "pref_name": "O-CHLOROACETYLCARBAMOYLFUMAGILLOL", "inchikey": "MSHZHSPISPJWHW-PVDLLORBSA-N", "inchi": "InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1", "smiles": "CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C"}, {"compound_id": 3212989, "pref_name": "TRIMETHYLOLPROPANE TRIISOSTEARATE", "inchikey": "RKJGFHYCZPZJPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C60H116O6/c1-8-60(51-64-57(61)48-42-36-30-24-18-12-9-15-21-27-33-39-45-54(2)3,52-65-58(62)49-43-37-31-25-19-13-10-16-22-28-34-40-46-55(4)5)53-66-59(63)50-44-38-32-26-20-14-11-17-23-29-35-41-47-56(6)7/h54-56H,8-53H2,1-7H3", "smiles": "CCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3253833, "pref_name": "2-((2-AMINOBENZOYL)AMINO)BENZOIC ACID", "inchikey": "FECNOIODIVNEKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O3/c15-11-7-3-1-5-9(11)13(17)16-12-8-4-2-6-10(12)14(18)19/h1-8H,15H2,(H,16,17)(H,18,19)", "smiles": "Nc1c(cccc1)C(=O)Nc1c(cccc1)C(=O)O"}, {"compound_id": 3246551, "pref_name": "3-AMINO-N-ETHYLPIPERIDINE", "inchikey": "WAKUKXKZEXFXJP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16N2/c1-2-9-5-3-4-7(8)6-9/h7H,2-6,8H2,1H3", "smiles": "NC1CN(CC)CCC1"}, {"compound_id": 3219970, "pref_name": "N-(AMINOCARBONYL)-2,2-DIMETHYLPROPIONAMIDE", "inchikey": "NJTMPILFXWNYAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O2/c1-6(2,3)4(9)8-5(7)10/h1-3H3,(H3,7,8,9,10)", "smiles": "CC(C)(C)C(=O)NC(=O)N"}, {"compound_id": 3255952, "pref_name": "TRANS-3-INDOLEACRYLIC ACID", "inchikey": "PLVPPLCLBIEYEA-AATRIKPKSA-N", "inchi": "InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+", "smiles": "C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O"}, {"compound_id": 3207769, "pref_name": "N-PHENYLMETHACRYLAMIDE", "inchikey": "IJSVVICYGLOZHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO/c1-8(2)10(12)11-9-6-4-3-5-7-9/h3-7H,1H2,2H3,(H,11,12)", "smiles": "CC(=C)C(=O)Nc1ccccc1"}, {"compound_id": 3225446, "pref_name": "BARIUM(2+) HYDROGEN 2-[(2-HYDROXY-3,6-DISULPHONATO-1-NAPHTHYL)AZO]BENZOATE", "inchikey": "RFDAZYMKYSTWBI-UHFFFAOYSA-L", "inchi": "InChI=1/C17H12N2O9S2.Ba.H2/c20-16-14(30(26,27)28)8-9-7-10(29(23,24)25)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21)22;;/h1-8,20H,(H,21,22)(H,23,24,25)(H,26,27,28);;1H/q;+2;+1/p-3", "smiles": "[H+].[Ba+2].O=C([O-])C=1C=CC=CC1N=NC=2C(O)=C(C=C3C=C(C=CC32)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3433746, "pref_name": "7-CHLORO-1-METHYLINDOLINE-2,3-DIONE", "inchikey": "JRICJMZRQHSQKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO2/c1-11-7-5(8(12)9(11)13)3-2-4-6(7)10/h2-4H,1H3", "smiles": "CN1C(=O)C(=O)c2cccc(Cl)c12"}, {"compound_id": 3456268, "pref_name": "O,O-DIETHYL O-2-ISOPROPYL-5-METHYLPHENYL PHOSPHOROTHIOATE", "inchikey": "FWANMBHNEYGMLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23O3PS/c1-6-15-18(19,16-7-2)17-14-10-12(5)8-9-13(14)11(3)4/h8-11H,6-7H2,1-5H3", "smiles": "CCOP(=S)(OCC)Oc1cc(C)ccc1C(C)C"}, {"compound_id": 3218136, "pref_name": "PENTAFLUOROPHENYLHYDRAZINE", "inchikey": "BYCUWCJUPSUFBX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3F5N2/c7-1-2(8)4(10)6(13-12)5(11)3(1)9/h13H,12H2", "smiles": "FC=1C(F)=C(F)C(NN)=C(F)C1F"}, {"compound_id": 3209772, "pref_name": "DIHYDRO-3-(2-OCTADECENYL)FURAN-2,5-DIONE", "inchikey": "KLAIOABSDQUNSA-UHFFFAOYSA-N", "inchi": "InChI=1/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h16-17,20H,2-15,18-19H2,1H3", "smiles": "O=C1OC(=O)C(CC=CCCCCCCCCCCCCCCC)C1"}, {"compound_id": 3448696, "pref_name": "(E)-1-(4-CHLOROBENZYL)-5,6-DIMETHYL-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "DQIXWUPQUMGBJF-FOKLQQMPSA-N", "inchi": "InChI=1S/C21H17ClN4O3/c1-13-9-18-19(10-14(13)2)25(12-15-3-5-16(22)6-4-15)21(24-18)23-11-17-7-8-20(29-17)26(27)28/h3-11H,12H2,1-2H3/b23-11+", "smiles": "Cc1cc2nc(\\N=C\\c3oc(cc3)[N+](=O)[O-])n(Cc4ccc(Cl)cc4)c2cc1C"}, {"compound_id": 3447963, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(3-(O-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "CKJVWUDHLOJLNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O2/c1-4-17-19(22)20(25(3)24-17)21(26)23-13-15-9-7-10-16(12-15)27-18-11-6-5-8-14(18)2/h5-12H,4,13H2,1-3H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2cccc(Oc3ccccc3C)c2)c1Cl"}, {"compound_id": 3219441, "pref_name": "DIALLYL 5,5'-METHYLENEDIANTHRANILATE", "inchikey": "UPLSPVXIVFOSPK-UHFFFAOYSA-N", "inchi": "InChI=1/C21H22N2O4/c1-3-9-26-20(24)16-12-14(5-7-18(16)22)11-15-6-8-19(23)17(13-15)21(25)27-10-4-2/h3-8,12-13H,1-2,9-11,22-23H2", "smiles": "O=C(OCC=C)C1=CC(=CC=C1N)CC2=CC=C(N)C(=C2)C(=O)OCC=C"}, {"compound_id": 3460953, "pref_name": "5-METHOXY-6-METHYL-4-(3-NITROPHENYL)-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE ", "inchikey": "VMFSQYFNNBSXEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O5/c1-7-10(12(17)21-2)11(15-13(18)14-7)8-4-3-5-9(6-8)16(19)20/h3-6,11H,1-2H3,(H2,14,15,18)", "smiles": "COC(=O)C1=C(C)NC(=O)NC1c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3428309, "pref_name": "2-BENZYL-4-NITRO-NAPHTHALEN-1-OL ", "inchikey": "RBGBGMARMMDVRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO3/c19-17-13(10-12-6-2-1-3-7-12)11-16(18(20)21)14-8-4-5-9-15(14)17/h1-9,11,19H,10H2", "smiles": "Oc1c(Cc2ccccc2)cc(c3ccccc13)[N+](=O)[O-]"}, {"compound_id": 2123918, "pref_name": "ETHINYL ESTRADIOL", "inchikey": "BFPYWIDHMRZLRN-SLHNCBLASA-N", "inchi": "InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C"}, {"compound_id": 3452756, "pref_name": "3-((5''-(CHLOROMETHYL)-1'',3'',4''-OXADIAZOL-2''-YL)METHYLTHIO)-5'-(4-ISOPROPYLTHIAZOL-2-YL)-4'-PHENYL-4'H-1',2',4'-TRIAZOLE", "inchikey": "VOOHZYBMZVQFMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN6OS2/c1-10(2)12-9-26-15(19-12)14-21-22-16(24(14)11-6-4-3-5-7-11)27-17-23-20-13(8-18)25-17/h3-7,9-10H,8H2,1-2H3", "smiles": "CC(C)c1csc(n1)c2nnc(Sc3oc(CCl)nn3)n2c4ccccc4"}, {"compound_id": 3450750, "pref_name": "2,8-DIFLUORO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "WKTSYYDPDVCWTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F2N2/c16-12-1-3-14-10(5-12)7-19-9-18(14)8-11-6-13(17)2-4-15(11)19/h1-6H,7-9H2", "smiles": "Fc1ccc2N3CN(Cc2c1)c4ccc(F)cc4C3"}, {"compound_id": 3211793, "pref_name": "COBALTATE(3-), [4-AMINO-3-[(2-HYDROXY-3, 5-DINITROPHENYL)AZO]-1-NAPHTHALENESULFONATO(3-)][5 -AMINO-6-[(2-HYDROXY-3,5-DINITROPHENYL)AZO]-1-NAPHTHALENESULFONAT O(3-)]-, TRISODIUM", "inchikey": "DDKAMXNNESQZIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N5O8S/c17-15-10-4-2-1-3-9(10)14(30(27,28)29)7-11(15)18-19-12-5-8(20(23)24)6-13(16(12)22)21(25)26/h1-7,22H,17H2,(H,27,28,29)", "smiles": "[Na+].[Na+].[Na+].[Co+3].[NH-]c1c(cc(c2ccccc12)[S]([O-])(=O)=O)N=Nc3cc(cc(c3[O-])[N+]([O-])=O)[N+]([O-])=O.[NH-]c4c(cc(c5ccccc45)[S]([O-])(=O)=O)N=Nc6cc(cc(c6[O-])[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3243204, "pref_name": "4-(2-BENZOFURANYL)PYRIDINE", "inchikey": "LGTULKCVKOMQDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H", "smiles": "o1c2ccccc2cc1c3ccncc3"}, {"compound_id": 3242949, "pref_name": "8-(TRIFLUOROMETHYL)QUINOLIN-4-OL", "inchikey": "UDRWADJLLWWJOE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6F3NO/c11-10(12,13)7-3-1-2-6-8(15)4-5-14-9(6)7/h1-5H,(H,14,15)", "smiles": "FC(F)(F)C1=CC=CC2=C(O)C=CN=C21"}, {"compound_id": 2320003, "pref_name": "TENOFOVIR DISOPROXIL ASPARTATE", "inchikey": "CCIDLBRRXVNEDK-KJTVYDLOSA-N", "inchi": "InChI=1S/C19H30N5O10P.C4H7NO4/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-2(4(8)9)1-3(6)7/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);2H,1,5H2,(H,6,7)(H,8,9)/t14-;2-/m10/s1", "smiles": "CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.N[C@@H](CC(=O)O)C(=O)O"}, {"compound_id": 3215644, "pref_name": "DIETHYL (1,1-DIMETHYLETHYL)MALONATE", "inchikey": "RJNICNBRGVKNSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-6-14-9(12)8(11(3,4)5)10(13)15-7-2/h8H,6-7H2,1-5H3", "smiles": "CCOC(=O)C(C(=O)OCC)C(C)(C)C"}, {"compound_id": 3260681, "pref_name": "(Z)-HEX-3-ENYL 2-(ACETYLAMINO)BENZOATE", "inchikey": "SSWSYYMGBHCUHC-PLNGDYQASA-N", "inchi": "InChI=1/C15H19NO3/c1-3-4-5-8-11-19-15(18)13-9-6-7-10-14(13)16-12(2)17/h4-7,9-10H,3,8,11H2,1-2H3,(H,16,17)", "smiles": "O=C(OCCC=CCC)C=1C=CC=CC1NC(=O)C"}, {"compound_id": 3438345, "pref_name": "4-(5-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL)ANILINE", "inchikey": "CQZWJFQAVVTFTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H27N5/c1-22-30(31(24-11-5-2-6-12-24)36(33-22)27-15-9-4-10-16-27)29-21-28(23-17-19-25(32)20-18-23)34-35(29)26-13-7-3-8-14-26/h2-20,29H,21,32H2,1H3", "smiles": "Cc1nn(c2ccccc2)c(c3ccccc3)c1C4CC(=NN4c5ccccc5)c6ccc(N)cc6"}, {"compound_id": 3243429, "pref_name": "XANTHYLIUM, 9-(2-CARBOXYPHENYL)-3,6-BIS(METHYLAMINO)-, PERCHLORATE", "inchikey": "NDZSJVYEQJETNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O3.ClHO4/c1-23-13-7-9-17-19(11-13)27-20-12-14(24-2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(25)26;2-1(3,4)5/h3-12,23-24H,1-2H3;(H,2,3,4,5)", "smiles": "CNc1cc2c(cc1)c(c1ccc(=NC)cc1o2)c1c(cccc1)C(=O)[O-]"}, {"compound_id": 2322390, "pref_name": "AMOBARBITAL", "inchikey": "VIROVYVQCGLCII-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)", "smiles": "CCC1(CCC(C)C)C(=O)NC(=O)NC1=O"}, {"compound_id": 3240650, "pref_name": "ETHYL CHLORO(DIPHENYL)ACETATE", "inchikey": "MSBGLMWCKRSNHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClO2/c1-2-19-15(18)16(17,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3", "smiles": "CCOC(=O)C(Cl)(c1ccccc1)c1ccccc1"}, {"compound_id": 3225751, "pref_name": "BENZYL(2-HYDROXYETHYL)METHYL[3-[(1-OXOOCTADECYL)AMINO]PROPYL]AMMONIUM CHLORIDE", "inchikey": "PWDUULHZZKYTHG-UHFFFAOYSA-N", "inchi": "InChI=1/C31H56N2O2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31(35)32-25-21-26-33(2,27-28-34)29-30-22-18-17-19-23-30;/h17-19,22-23,34H,3-16,20-21,24-29H2,1-2H3;1H", "smiles": "[Cl-].O=C(NCCC[N+](C)(CC=1C=CC=CC1)CCO)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3198742, "pref_name": "N-(2-PHENYLETHYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "OBHWDZDVKIOZLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3S/c10-12-9(13)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)", "smiles": "C1=CC=C(C=C1)CCNC(=S)NN"}, {"compound_id": 3213644, "pref_name": "1-(2-ISOCYANATOPROPAN-2-YL)-3-(PROP-1-EN-2-YL)BENZENE", "inchikey": "ZVEMLYIXBCTVOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3", "smiles": "CC(=C)c1cccc(c1)C(C)(C)N=C=O"}, {"compound_id": 3193842, "pref_name": "GUANOCLOR", "inchikey": "XIHXRRMCNSMUET-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)", "smiles": "NC(=NNCCOc1c(Cl)cccc1Cl)N"}, {"compound_id": 3256013, "pref_name": "4-CHLORO-5-METHYL-1H-IMIDAZOLE", "inchikey": "QJHGJSHNFXKDQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClN2/c1-3-4(5)7-2-6-3/h2H,1H3,(H,6,7)", "smiles": "Cc1c(Cl)nc[nH]1"}, {"compound_id": 3247937, "pref_name": "5-ISOPROPYL-2-METHYLBICYCLO[3.1.0]HEX-2-ENE", "inchikey": "KQAZVFVOEIRWHN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3", "smiles": "C1=C(C)C2CC2(C1)C(C)C"}, {"compound_id": 3434944, "pref_name": "N-((4-BROMO-2-(CYCLOPROPYLCARBAMOYL)-6-METHYLPHENYL)CARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "BOSFFNPBYXOYRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17BrClF3N6O3/c1-10-7-11(23)8-13(19(34)29-12-4-5-12)17(10)30-21(36)31-20(35)15-9-16(22(25,26)27)32-33(15)18-14(24)3-2-6-28-18/h2-3,6-9,12H,4-5H2,1H3,(H,29,34)(H2,30,31,35,36)", "smiles": "Cc1cc(Br)cc(C(=O)NC2CC2)c1NC(=O)NC(=O)c3cc(nn3c4ncccc4Cl)C(F)(F)F"}, {"compound_id": 3451696, "pref_name": "2-(2-MERCAPTOQUINOLIN-3-YL)-3-P-TOLYLTHIAZOLIDIN-4-ONE", "inchikey": "QTSQIQYQJWYLJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2OS2/c1-12-6-8-14(9-7-12)21-17(22)11-24-19(21)15-10-13-4-2-3-5-16(13)20-18(15)23/h2-10,19H,11H2,1H3,(H,20,23)", "smiles": "Cc1ccc(cc1)N2C(SCC2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3448933, "pref_name": "5-ETHOXY-2-METHYL-2,3-DIHYDROBENZOFURAN", "inchikey": "QGAATABFLLPVOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-3-12-10-4-5-11-9(7-10)6-8(2)13-11/h4-5,7-8H,3,6H2,1-2H3", "smiles": "CCOc1ccc2OC(C)Cc2c1"}, {"compound_id": 3233414, "pref_name": "2-BROMO-9\u00df,11\u00df-EPOXY-6\u00df-FLUORO-17,21-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "RRHFZMJQCAJVNE-BLZOHXOJSA-N", "inchi": "InChI=1/C23H26BrFO6/c1-11(26)30-10-18(28)22(29)5-4-12-13-6-16(25)14-7-17(27)15(24)8-21(14,3)23(13)19(31-23)9-20(12,22)2/h7-8,12-13,16,19,29H,4-6,9-10H2,1-3H3", "smiles": "O=C1C=C2C(F)CC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC5OC53C2(C=C1Br)C"}, {"compound_id": 3196972, "pref_name": "[(1,1-DIMETHYLETHYL)DIOXY]TRIMETHYLSILANE", "inchikey": "XTXFUQOLBKQKJU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H18O2Si/c1-7(2,3)8-9-10(4,5)6/h1-6H3", "smiles": "O(O[Si](C)(C)C)C(C)(C)C"}, {"compound_id": 3258239, "pref_name": "1,4,10-TRIOXA-7,13-DIAZACYCLOPENTADECANE", "inchikey": "STHIZMRUXPMSCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N2O3/c1-5-13-6-2-12-4-8-15-10-9-14-7-3-11-1/h11-12H,1-10H2", "smiles": "C1COCCNCCOCCOCCN1"}, {"compound_id": 3250726, "pref_name": "METICRANE", "inchikey": "FNQQBFNIYODEMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)", "smiles": "Cc1cc2c(cc1S(=O)(=O)N)S(=O)(=O)CCC2"}, {"compound_id": 3214124, "pref_name": "DOSMALFATE", "inchikey": "YCGANVWZEQAZHF-YFAPSIMESA-N", "inchi": "InChI=1S/C28H32O39S8/c1-10-21(62-70(36,37)38)23(64-72(42,43)44)25(66-74(48,49)50)27(56-10)55-9-19-22(63-71(39,40)41)24(65-73(45,46)47)26(67-75(51,52)53)28(59-19)57-12-6-17-20(18(7-12)61-69(33,34)35)13(29)8-15(58-17)11-3-4-14(54-2)16(5-11)60-68(30,31)32/h3-8,10,19,21-28H,9H2,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1", "smiles": "COc1ccc(cc1O[S](O)(=O)=O)C2=CC(=O)c3c(O2)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H]5O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]4O[S](O)(=O)=O)cc3O[S](O)(=O)=O"}, {"compound_id": 3429461, "pref_name": "MELILOTOSIDE", "inchikey": "GVRIYIMNJGULCZ-ZMKUSUEASA-N", "inchi": "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2ccccc2\\C=C\\C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3446923, "pref_name": "N-METHOXY-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "LXQHEYLQYISACZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14F3N3O3/c1-20-7-11(12(21)19-22-2)13(18-20)23-8-9-4-3-5-10(6-9)14(15,16)17/h3-7H,8H2,1-2H3,(H,19,21)", "smiles": "CONC(=O)c1cn(C)nc1OCc2cccc(c2)C(F)(F)F"}, {"compound_id": 3193943, "pref_name": "OXOGESTONE", "inchikey": "CNOGNHFPIBORED-JIKCGYBYSA-N", "inchi": "InChI=1S/C20H30O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11-12,15-19,21H,3-10H2,1-2H3/t12-,15+,16-,17-,18-,19+,20-/m1/s1", "smiles": "C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C"}, {"compound_id": 3248638, "pref_name": "(-)-TRANS-4-(4'-FLUOROPHENYL)-3-HYDROXYMETHYL-N-METHYLPIPERIDINE", "inchikey": "CXRHUYYZISIIMT-AAEUAGOBSA-O", "inchi": "InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/p+1/t11-,13-/m0/s1", "smiles": "C[NH+]1CC[C@H]([C@H](CO)C1)c1ccc(F)cc1"}, {"compound_id": 3216998, "pref_name": "5-OXO-N-1H-1,2,4-TRIAZOL-3-YLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "GVDYNDLRRUIVSV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9N5O2/c13-5-2-1-4(10-5)6(14)11-7-8-3-9-12-7/h3-4H,1-2H2,(H,10,13)(H2,8,9,11,12,14)", "smiles": "O=C1NC(C(=O)NC2=NN=CN2)CC1"}, {"compound_id": 3430939, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-(TETRAHYDROFURAN-3-YLAMINO)CYCLOPENTANECARBOXAMIDE", "inchikey": "BRHJAGJURCIHNQ-IKCNDWCXSA-N", "inchi": "InChI=1S/C22H28F6N2O2/c1-13(2)20(5-3-17(10-20)30-18-4-6-32-12-18)19(31)29-11-14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h7-9,13,17-18,30H,3-6,10-12H2,1-2H3,(H,29,31)/t17-,18?,20+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCOC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3433354, "pref_name": "N-(2,6-DIFLUOROBENZOYL)-N'-(2,6-DIFLUORO-4-HEPTAFLUOROISOPROPYLPHENYL)-UREA", "inchikey": "AUVPWEUWQDPZSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H7F11N2O2/c18-7-2-1-3-8(19)11(7)13(31)30-14(32)29-12-9(20)4-6(5-10(12)21)15(22,16(23,24)25)17(26,27)28/h1-5H,(H2,29,30,31,32)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2c(F)cc(cc2F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3200573, "pref_name": "2-METHYL-6-METHYLENEOCT-7-EN-2-YL PROPIONATE", "inchikey": "RGLNFSSMFMUBER-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-6-11(3)9-8-10-13(4,5)15-12(14)7-2/h6H,1,3,7-10H2,2,4-5H3", "smiles": "CCC(=O)OC(C)(C)CCCC(=C)C=C"}, {"compound_id": 3257038, "pref_name": "TIBEZONIUM IODIDE", "inchikey": "YTSPICCNZMNDQT-UHFFFAOYSA-M", "inchi": "InChI=1/C28H32N3S2.HI/c1-4-31(3,5-2)19-20-32-28-21-27(29-25-13-9-10-14-26(25)30-28)22-15-17-24(18-16-22)33-23-11-7-6-8-12-23;/h6-18H,4-5,19-21H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].N=1C=2C=CC=CC2N=C(C=3C=CC(SC=4C=CC=CC4)=CC3)CC1SCC[N+](C)(CC)CC"}, {"compound_id": 2127201, "pref_name": "LICOGLIFLOZIN", "inchikey": "XFJAMQQAAMJFGB-ZQGJOIPISA-N", "inchi": "InChI=1S/C23H28O7/c1-2-14-4-5-15(23-22(27)21(26)20(25)19(12-24)30-23)11-16(14)9-13-3-6-17-18(10-13)29-8-7-28-17/h3-6,10-11,19-27H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1", "smiles": "CCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2"}, {"compound_id": 3232537, "pref_name": "2'-O-METHYLADENOSINE", "inchikey": "FPUGCISOLXNPPC-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1", "smiles": "COC1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O"}, {"compound_id": 3442551, "pref_name": "3-(5-METHOXY-2,2-DIMETHYL-2H-CHROMEN-6-YL)-5 PHENYL-4,5-DIHYDRO-ISOXAZOLE", "inchikey": "FOPBKSWBMQBQPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO3/c1-21(2)12-11-16-18(24-21)10-9-15(20(16)23-3)17-13-19(25-22-17)14-7-5-4-6-8-14/h4-12,19H,13H2,1-3H3", "smiles": "COc1c2C=CC(C)(C)Oc2ccc1C3=NOC(C3)c4ccccc4"}, {"compound_id": 3196450, "pref_name": "PAXILLINE", "inchikey": "ACNHBCIZLNNLRS-UBGQALKQSA-N", "inchi": "InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1", "smiles": "C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(c5c(c6ccccc6[nH]5)C4)C)O"}, {"compound_id": 2320159, "pref_name": "REPINOTAN", "inchikey": "YGYBFMRFXNDIPO-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/t17-/m1/s1", "smiles": "O=C1c2ccccc2S(=O)(=O)N1CCCCNC[C@H]1CCc2ccccc2O1"}, {"compound_id": 3233978, "pref_name": "(7-AMINO-5-ETHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-6-YL)ACETIC ACID", "inchikey": "FLMGQFFLZHIWOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N5O2/c1-2-6-5(3-7(15)16)8(10)14-9(13-6)11-4-12-14/h4H,2-3,10H2,1H3,(H,15,16)", "smiles": "O=C(O)Cc1c(N)n2ncnc2nc1CC"}, {"compound_id": 3217676, "pref_name": "3-METHYL-1,2-BENZENEDIOL", "inchikey": "PGSWEKYNAOWQDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3", "smiles": "Cc1c(O)c(O)ccc1"}, {"compound_id": 3237407, "pref_name": "METALAXYL", "inchikey": "ZQEIXNIJLIKNTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3", "smiles": "Cc1cccc(c1N(C(C)C(=O)OC)C(=O)COC)C"}, {"compound_id": 2126868, "pref_name": "GLYCERYL TRIERUCATE", "inchikey": "XDSPGKDYYRNYJI-IUPFWZBJSA-N", "inchi": "InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26-,30-27-", "smiles": "CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC"}, {"compound_id": 3195813, "pref_name": "2,6-DIMETHYL-4-MORPHOLINEPROPIONONITRILE", "inchikey": "BEJUPEKPJOPODY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16N2O/c1-8-6-11(5-3-4-10)7-9(2)12-8/h8-9H,3,5-7H2,1-2H3", "smiles": "N#CCCN1CC(OC(C)C1)C"}, {"compound_id": 3450194, "pref_name": "(+)-(R)-1-(3-ETHYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "UOVGHHVITJVIAD-CYBMUJFWSA-N", "inchi": "InChI=1S/C17H20N2O/c1-3-14-8-7-11-16(12-14)19-17(20)18-13(2)15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H2,18,19,20)/t13-/m1/s1", "smiles": "CCc1cccc(NC(=O)N[C@H](C)c2ccccc2)c1"}, {"compound_id": 3225035, "pref_name": "METHYL 3-(FURFURYLTHIO)PROPIONATE", "inchikey": "MXXNUXUTQGTBGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O3S/c1-11-9(10)4-6-13-7-8-3-2-5-12-8/h2-3,5H,4,6-7H2,1H3", "smiles": "O=C(OC)CCSCC=1OC=CC1"}, {"compound_id": 3237543, "pref_name": "ETHYL N-(3-METHOXY-2-METHYL-3-OXOPROPYL)-N-(PHENYLMETHYL)-\u00df-ALANINATE", "inchikey": "LRJQXEYJXMMPOA-UHFFFAOYSA-N", "inchi": "InChI=1/C17H25NO4/c1-4-22-16(19)10-11-18(12-14(2)17(20)21-3)13-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3", "smiles": "O=C(OCC)CCN(CC=1C=CC=CC1)CC(C(=O)OC)C"}, {"compound_id": 3215150, "pref_name": "METHYL (3AR,7AR)-4-OXOOCTAHYDRO-1H-INDOLE-1-CARBOXYLATE", "inchikey": "NZYYBAHLELETLF-HTQZYQBOSA-N", "inchi": "InChI=1/C10H15NO3/c1-14-10(13)11-6-5-7-8(11)3-2-4-9(7)12/h7-8H,2-6H2,1H3/t7-,8-/s2", "smiles": "COC(=O)N1CC[C@@H]2[C@H]1CCCC2=O"}, {"compound_id": 3459739, "pref_name": "4-(4-BROMOPHENYL)-2-[(DIETHYLAMINO)METHYL]-5-PHENYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "XXUNARMYCHADCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21BrN4S/c1-3-22(4-2)14-23-19(25)24(17-12-10-16(20)11-13-17)18(21-23)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3", "smiles": "CCN(CC)CN1N=C(N(C1=S)c2ccc(Br)cc2)c3ccccc3"}, {"compound_id": 3207023, "pref_name": "2-(4-CHLOROPHENYL)-3-METHYLBUTYRIC ACID", "inchikey": "VTJMSIIXXKNIDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)", "smiles": "O=C(O)C(C1=CC=C(Cl)C=C1)C(C)C"}, {"compound_id": 3217889, "pref_name": "NEVIRAPINE HEMIHYDRATE", "inchikey": "KMTLSXAXTLQBKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/2C15H14N4O.H2O/c2*1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10;/h2*2-3,6-8,10H,4-5H2,1H3,(H,18,20);1H2", "smiles": "O.CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1.CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1"}, {"compound_id": 3219800, "pref_name": "SILICON", "inchikey": "XUIMIQQOPSSXEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/Si", "smiles": "[Si]"}, {"compound_id": 3212515, "pref_name": "1-(BIPHENYL-4-YLOXY)-2,3-EPOXYPROPANE", "inchikey": "GXANCFOKAWEPIS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O2/c1-2-4-12(5-3-1)13-6-8-14(9-7-13)16-10-15-11-17-15/h1-9,15H,10-11H2", "smiles": "O(C=1C=CC(=CC1)C=2C=CC=CC2)CC3OC3"}, {"compound_id": 3253744, "pref_name": "SILICRISTIN", "inchikey": "BMLIIPOXVWESJG-LMBCONBSSA-N", "inchi": "InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1", "smiles": "COc1cc(ccc1O)[C@@H]1Oc2c(O)cc(cc2[C@H]1CO)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O"}, {"compound_id": 3206329, "pref_name": "1-PROPANOL, 3-(3-METHOXYPROPOXY)-", "inchikey": "QCAHUFWKIQLBNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O3/c1-9-5-3-7-10-6-2-4-8/h8H,2-7H2,1H3", "smiles": "COCCCOCCCO"}, {"compound_id": 3457705, "pref_name": "3-(4-BROMOBENZYL)-6,8-DIIODO-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "SLORMCLBAGVOII-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrI2N2O/c1-9-20-15-13(6-12(18)7-14(15)19)16(22)21(9)8-10-2-4-11(17)5-3-10/h2-7H,8H2,1H3", "smiles": "CC1=Nc2c(I)cc(I)cc2C(=O)N1Cc3ccc(Br)cc3"}, {"compound_id": 3456881, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-METHYLBENZOIC ACID", "inchikey": "TWWUBQGYUYOWEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O5/c1-8-5-4-6-9(12(8)13(17)18)21-14-15-10(19-2)7-11(16-14)20-3/h4-7H,1-3H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2cccc(C)c2C(=O)O)n1"}, {"compound_id": 3217772, "pref_name": "4-PYRIDINECARBOXALDEHYDE", "inchikey": "BGUWFUQJCDRPTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H", "smiles": "O=Cc1ccncc1"}, {"compound_id": 3248984, "pref_name": "DISODIUM 3-HYDROXY-4-NITROSONAPHTHALENE-2,7-DISULPHONATE", "inchikey": "DMKMTGULLYISBH-UHFFFAOYSA-L", "inchi": "InChI=1/C10H7NO8S2.2Na/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13;;/h1-4,12H,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=NC=1C(O)=C(C=C2C=C(C=CC21)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3452951, "pref_name": "2-((1-(4-(2-METHYL-4-(2-METHYLBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "OQPOTRNZGVUKJJ-MGIPQFLWSA-N", "inchi": "InChI=1S/C23H21N5O2S/c1-14-6-4-5-7-18(14)12-20-22(30)28(16(3)24-20)19-10-8-17(9-11-19)15(2)26-27-23-25-21(29)13-31-23/h4-12H,13H2,1-3H3,(H,25,27,29)/b20-12-,26-15+", "smiles": "C\\C(=N/N=C\\1/NC(=O)CS1)\\c2ccc(cc2)N3C(=N\\C(=C/c4ccccc4C)\\C3=O)C"}, {"compound_id": 3220280, "pref_name": "CYCLOHEXANEMETHANOL, 2,4-DIMETHYL-, 1-ACETATE", "inchikey": "KLSKYUJILONZTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-8-4-5-11(9(2)6-8)7-13-10(3)12/h8-9,11H,4-7H2,1-3H3", "smiles": "CC1CCC(COC(C)=O)C(C)C1"}, {"compound_id": 3440052, "pref_name": "7-(4-METHYLBENZYLOXY)-4,5-DIHYDROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "HNQAKEZVLQVRDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O/c1-12-2-4-13(5-3-12)11-22-15-7-8-16-14(10-15)6-9-17-18-19-20-21(16)17/h2-5,7-8,10H,6,9,11H2,1H3", "smiles": "Cc1ccc(COc2ccc3c(CCc4nnnn34)c2)cc1"}, {"compound_id": 3444300, "pref_name": "2-FLUOROPHENYLHYDRAZONO-1H-TETRAZOL-5-YL-ACETONITRILE", "inchikey": "VXWPIPUHWGYKFQ-MDWZMJQESA-N", "inchi": "InChI=1S/C9H6FN7/c10-6-3-1-2-4-7(6)12-13-8(5-11)9-14-16-17-15-9/h1-4,12H,(H,14,15,16,17)/b13-8+", "smiles": "Fc1ccccc1N\\N=C(/C#N)\\c2nnn[nH]2"}, {"compound_id": 3252734, "pref_name": "BIS(2-METHYLVALERYL) PEROXIDE", "inchikey": "RNXKQMBYNVOCNC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O4/c1-5-7-9(3)11(13)15-16-12(14)10(4)8-6-2/h9-10H,5-8H2,1-4H3", "smiles": "O=C(OOC(=O)C(C)CCC)C(C)CCC"}, {"compound_id": 3231805, "pref_name": "BENZOXAZOLE, 2,5,6-TRIMETHYL-", "inchikey": "PDVDINPEWGXOHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3", "smiles": "Cc1nc2c(o1)cc(C)c(C)c2"}, {"compound_id": 3261822, "pref_name": "DIPENTADECYL GLUTARATE", "inchikey": "NPEZJEDWVLVWIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-38-34(36)30-29-31-35(37)39-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCC"}, {"compound_id": 3258330, "pref_name": "RIBAVIRIN MONOPHOSPHATE", "inchikey": "SDWIOXKHTFOULX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)", "smiles": "NC(=O)c1ncn(n1)C2OC(CO[P](O)(O)=O)C(O)C2O"}, {"compound_id": 3221259, "pref_name": "1-(4-METHOXY-3-NITROPHENYL)ETHAN-1-ONE", "inchikey": "VXLKYQQBEPCMJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-6(11)7-3-4-9(14-2)8(5-7)10(12)13/h3-5H,1-2H3", "smiles": "COc1ccc(cc1[N+](=O)[O-])C(=O)C"}, {"compound_id": 3257052, "pref_name": "8:3 FLUOROTELOMER CARBOXYLIC ACID", "inchikey": "JZRCRCFPVAXHHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30)", "smiles": "OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3451468, "pref_name": "1-(5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-3-YL)CYCLOHEXANOL", "inchikey": "MQPFRHNHJXTXQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O/c18-13(6-2-1-3-7-13)12-15-11(16-17-12)10-5-4-8-14-9-10/h4-5,8-9,18H,1-3,6-7H2,(H,15,16,17)", "smiles": "OC1(CCCCC1)c2nnc([nH]2)c3cccnc3"}, {"compound_id": 3210451, "pref_name": "(TRICHLOROMETHYL)BENZOYL CHLORIDE", "inchikey": "LJMNEQZBOODJQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl4O/c9-7(13)5-3-1-2-4-6(5)8(10,11)12/h1-4H", "smiles": "ClC(=O)c1ccccc1C(Cl)(Cl)Cl"}, {"compound_id": 3447255, "pref_name": "(3R,4AR,4BS,7AS,10'S,12AS)-3-(FURAN-3-YL)-4A-METHYL-4,4A,4B,5,10,11,12,12A-OCTAHYDROISOBENZOFURO[4-F]ISOCHROMENE-1,8(3H,7AH)-DIONE", "inchikey": "OVZMEMYVSDTLOA-DQTZRQEHSA-N", "inchi": "InChI=1S/C20H22O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h2-3,6,8,10,13-16H,4-5,7,9,11H2,1H3/t13-,14-,15-,16+,19+,20-/m1/s1", "smiles": "C[C@]12C[C@@H](OC(=O)[C@H]1CC[C@@]34COC(=O)[C@H]3C=CC[C@@H]24)c5cocc5"}, {"compound_id": 3460778, "pref_name": "(Z)-3-(4-CHLOROPHENYL)-2-((5-OXO-4-(4-(TRIFLUOROMETHYL)PHENYL)-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)ACRYLONITRILE", "inchikey": "OLJHWGVVTSEEME-UKTHLTGXSA-N", "inchi": "InChI=1S/C18H11ClF3N5O/c19-15-5-1-12(2-6-15)9-13(10-23)11-26-17(28)27(25-24-26)16-7-3-14(4-8-16)18(20,21)22/h1-9H,11H2/b13-9+", "smiles": "FC(F)(F)c1ccc(cc1)N2N=NN(C\\C(=C\\c3ccc(Cl)cc3)\\C#N)C2=O"}, {"compound_id": 3207070, "pref_name": "P-NITROBENZYL (6R-TRANS)-7-AMINO-3-CHLORO-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE", "inchikey": "YLIOIMWNSIRKDG-GWCFXTLKSA-N", "inchi": "InChI=1/C14H12ClN3O5S/c15-9-6-24-13-10(16)12(19)17(13)11(9)14(20)23-5-7-1-3-8(4-2-7)18(21)22/h1-4,10,13H,5-6,16H2", "smiles": "N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-])Cl"}, {"compound_id": 3254340, "pref_name": "3-METHYLCHOLANTHRENE", "inchikey": "PPQNQXQZIWHJRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3", "smiles": "Cc1ccc2cc3c(ccc4ccccc34)c3CCc1c23"}, {"compound_id": 3459646, "pref_name": "9-METHYL-12-(2-(N-PIPERIDYL)ETHYL)-12(H)-QUINO[3,4-B][1,4]BENZOTHIAZINE", "inchikey": "ILTSYHDAMRJNGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3S/c1-17-9-10-20-21(15-17)27-22-16-24-19-8-4-3-7-18(19)23(22)26(20)14-13-25-11-5-2-6-12-25/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3", "smiles": "Cc1ccc2N(CCN3CCCCC3)c4c(Sc2c1)cnc5ccccc45"}, {"compound_id": 3435918, "pref_name": "3-BENZYL-6-(1H-2-INDOLYLMETHYL)[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "MVNFPSCHASJHKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N5S/c1-2-6-13(7-3-1)10-17-21-22-19-24(17)23-18(25-19)12-15-11-14-8-4-5-9-16(14)20-15/h1-9,11,20H,10,12H2", "smiles": "C(c1ccccc1)c2nnc3sc(Cc4cc5ccccc5[nH]4)nn23"}, {"compound_id": 3203563, "pref_name": "2-(PENT-2-YNYL)CYCLOPENTAN-1-ONE", "inchikey": "LEILLIRFSQTRFY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-2-3-4-6-9-7-5-8-10(9)11/h9H,2,5-8H2,1H3", "smiles": "O=C1CCCC1CC#CCC"}, {"compound_id": 3238192, "pref_name": "1H-INDENE-2-METHANOL, 2,3-DIHYDRO-2,5-DIMETHYL-", "inchikey": "UWSPWQQZFOSTHS-UHFFFAOYNA-N", "inchi": "InChI=1S/C12H16O/c1-9-3-4-10-6-12(2,8-13)7-11(10)5-9/h3-5,13H,6-8H2,1-2H3/t12-/m0/s1", "smiles": "CC1=CC2=C(CC(C)(CO)C2)C=C1"}, {"compound_id": 3255960, "pref_name": "CUPREINE", "inchikey": "VJFMSYZSFUWQPZ-BIPCEHGGSA-N", "inchi": "InChI=1/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2", "smiles": "OC=1C=CC2=NC=CC(=C2C1)C(O)C3N4CCC(C3)C(C=C)C4"}, {"compound_id": 3212415, "pref_name": "C11 ALCOHOL, 7 EO, 3 PO", "inchikey": "KITMZYGFGPBRDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O11/c1-5-6-7-8-9-10-11-12-13-15-42-29-32(2)44-31-34(4)45-30-33(3)43-28-27-41-26-25-40-24-23-39-22-21-38-20-19-37-18-17-36-16-14-35/h32-35H,5-31H2,1-4H3", "smiles": "CCCCCCCCCCCOCC(OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3439011, "pref_name": "4-(3-NITROPHENYL)-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE", "inchikey": "GNZUBKHRTRLBBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3S/c18-17(19)13-6-3-5-12(8-13)16-9-11-4-1-2-7-14(11)20-10-15(16)21/h1-8H,9-10H2", "smiles": "[O-][N+](=O)c1cccc(c1)N2Cc3ccccc3OCC2=S"}, {"compound_id": 3245842, "pref_name": "N-BENZYLACETAMIDE", "inchikey": "UZJLYRRDVFWSGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c1-8(11)10-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,10,11)", "smiles": "CC(=O)NCc1ccccc1"}, {"compound_id": 3220798, "pref_name": "(E)-1-BUTYL-4-[1-CHLORO-2-(4-ETHOXYPHENYL)VINYL]BENZENE", "inchikey": "YEJFQWHGEFCWJX-HMMYKYKNSA-N", "inchi": "InChI=1/C20H23ClO/c1-3-5-6-16-7-11-18(12-8-16)20(21)15-17-9-13-19(14-10-17)22-4-2/h7-15H,3-6H2,1-2H3", "smiles": "ClC(=CC1=CC=C(OCC)C=C1)C2=CC=C(C=C2)CCCC"}, {"compound_id": 3195701, "pref_name": "8-BROMOADENOSINE CYCLIC 3',5'-(HYDROGEN PHOSPHATE)", "inchikey": "DVKQVRZMKBDMDH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)", "smiles": "O=P1(O)OCC2OC(N3C(Br)=NC=4C(=NC=NC43)N)C(O)C2O1"}, {"compound_id": 3253141, "pref_name": "5,6-DIDEHYDROSPARTEINE", "inchikey": "YIHBNZCJQJSZJP-YDHLFZDLSA-N", "inchi": "InChI=1S/C15H24N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h5,12-13,15H,1-4,6-11H2/t12-,13-,15-/m0/s1", "smiles": "C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4"}, {"compound_id": 3220282, "pref_name": "TETRAKIS(METHYLPHENYL) ORTHOSILICATE", "inchikey": "TWMWZRUDJDOLDG-UHFFFAOYSA-N", "inchi": "InChI=1/C28H28O4Si/c1-21-13-5-9-17-25(21)29-33(30-26-18-10-6-14-22(26)2,31-27-19-11-7-15-23(27)3)32-28-20-12-8-16-24(28)4/h5-20H,1-4H3", "smiles": "O(C=1C=CC=CC1C)[Si](OC=2C=CC=CC2C)(OC=3C=CC=CC3C)OC=4C=CC=CC4C"}, {"compound_id": 3437712, "pref_name": "7-CHLORO-4-(4-METHOXYBENZYLIDENE)-3,4-DIHYDROBENZO[B]OXEPIN-5(2H)-ONE", "inchikey": "LAMIAAOLCILRSZ-RAXLEYEMSA-N", "inchi": "InChI=1S/C18H15ClO3/c1-21-15-5-2-12(3-6-15)10-13-8-9-22-17-7-4-14(19)11-16(17)18(13)20/h2-7,10-11H,8-9H2,1H3/b13-10-", "smiles": "COc1ccc(\\C=C/2\\CCOc3ccc(Cl)cc3C2=O)cc1"}, {"compound_id": 3454587, "pref_name": "N-(3,5-DICHLORO-4-PROPYNYLOXYPHENYL)-N'-METHOXYFORMAMIDINE", "inchikey": "VOPAGMQVZGBJDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10Cl2N2O2/c1-3-4-17-11-9(12)5-8(6-10(11)13)14-7-15-16-2/h1,5-7H,4H2,2H3,(H,14,15)", "smiles": "CO\\N=C\\Nc1cc(Cl)c(OCC#C)c(Cl)c1"}, {"compound_id": 3447987, "pref_name": "N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)PROPIONAMIDE", "inchikey": "DJCZZUWITKEHCF-AQTBWJFISA-N", "inchi": "InChI=1S/C14H13F3N2OS/c1-3-12(20)18-13-19(8-9(2)21-13)11-6-4-5-10(7-11)14(15,16)17/h4-8H,3H2,1-2H3/b18-13-", "smiles": "CCC(=O)\\N=C\\1/SC(=CN1c2cccc(c2)C(F)(F)F)C"}, {"compound_id": 3460611, "pref_name": "N-BENZYL-4-(4-(3-(3,4-DIFLUOROPHENYL)THIOUREIDO)PHENYLTHIO)PICOLINAMIDE", "inchikey": "PEMXUCAKERFUOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20F2N4OS2/c27-22-11-8-19(14-23(22)28)32-26(34)31-18-6-9-20(10-7-18)35-21-12-13-29-24(15-21)25(33)30-16-17-4-2-1-3-5-17/h1-15H,16H2,(H,30,33)(H2,31,32,34)", "smiles": "Fc1ccc(NC(=S)Nc2ccc(Sc3ccnc(c3)C(=O)NCc4ccccc4)cc2)cc1F"}, {"compound_id": 3457630, "pref_name": "6-(3-BROMOPHENYLTHIO)-1-(2-HYDROXYETHOXY)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "VEJBMTPOVNWAER-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13BrN2O4S/c1-8-11(18)15-13(19)16(20-6-5-17)12(8)21-10-4-2-3-9(14)7-10/h2-4,7,17H,5-6H2,1H3,(H,15,18,19)", "smiles": "CC1=C(Sc2cccc(Br)c2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3248998, "pref_name": "TP_2576", "inchikey": "MQDFEAPKHRGGSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H6Cl4N2O3/c19-11-9-10(12(20)14(22)13(11)21)18(27)24-15-8-5(4-7(25)16(15)26)2-1-3-6(8)23-17(9)24/h1-4,25-26H", "smiles": "Oc1cc2cccc3nc4-c5c(C(=O)n4c(c1O)c23)c(Cl)c(Cl)c(Cl)c5Cl"}, {"compound_id": 2124506, "pref_name": "LOFEXIDINE HYDROCHLORIDE", "inchikey": "DWWHMKBNNNZGHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12Cl2N2O.ClH/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13;/h2-4,7H,5-6H2,1H3,(H,14,15);1H", "smiles": "CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl"}, {"compound_id": 3459196, "pref_name": "1-(PYRIDIN-2-YLMETHYL)PIPERAZINE-2,6-DIONE", "inchikey": "JQRCBSWUPFRODX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O2/c14-9-5-11-6-10(15)13(9)7-8-3-1-2-4-12-8/h1-4,11H,5-7H2", "smiles": "O=C1CNCC(=O)N1Cc2ccccn2"}, {"compound_id": 3450347, "pref_name": "27-OXOMILBEMYCIN A3", "inchikey": "ICUKNPPPRQXUFS-JTGUENADSA-N", "inchi": "InChI=1S/C31H42O8/c1-17-7-6-8-24-28(33)37-27-26(32)20(4)14-25(31(24,27)35)29(34)36-23-15-22(10-9-18(2)13-17)39-30(16-23)12-11-19(3)21(5)38-30/h6-9,14,17,19,21-23,25-27,32,35H,10-13,15-16H2,1-5H3/b7-6+,18-9+,24-8+/t17-,19-,21+,22+,23-,25-,26+,27+,30-,31+/m0/s1", "smiles": "C[C@@H]1C\\C(=C\\C[C@@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@@H](C)O3)O2)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC(=O)\\C(=C/C=C/1)\\[C@@]45O)\\C"}, {"compound_id": 3233749, "pref_name": "PHENOXYETHYL CAPRYLATE", "inchikey": "FTLLYZOWBWEERE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O3/c1-2-3-4-5-9-12-16(17)19-14-13-18-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3", "smiles": "CCCCCCCC(=O)OCCOc1ccccc1"}, {"compound_id": 3441094, "pref_name": "2-CHLORO-3-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "HQUVWWCDPCJAEK-VQHVLOKHSA-N", "inchi": "InChI=1S/C10H11ClN4O2/c11-10-8(2-1-3-13-10)6-14-5-4-12-9(14)7-15(16)17/h1-3,7,12H,4-6H2/b9-7+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2cccnc2Cl"}, {"compound_id": 3193638, "pref_name": "TETRADECANE, 1,14-DIBROMO-", "inchikey": "SDENLXLNLFKRAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28Br2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h1-14H2", "smiles": "BrCCCCCCCCCCCCCCBr"}, {"compound_id": 3229730, "pref_name": "ETAFOS", "inchikey": "ZGPVUVBRTCPAPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Cl2O3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3", "smiles": "CCCS[P](=O)(OCC)Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3232870, "pref_name": "TOLTRAZURIL", "inchikey": "OCINXEZVIIVXFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h3-9H,1-2H3,(H,22,25,26)", "smiles": "Cc1cc(ccc1Oc1ccc(SC(F)(F)F)cc1)-n1c(=O)[nH]c(=O)n(C)c1=O"}, {"compound_id": 3238995, "pref_name": "OCTADECYLIMINIPROPYLAMINE", "inchikey": "DXYUWQFEDOQSQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h23H,2-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCNCCCN"}, {"compound_id": 3193029, "pref_name": "3-MERCAPTO-2-METHYL-1-BUTANOL", "inchikey": "RFMHFOPFUZZBAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12OS/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3", "smiles": "CC(CO)C(C)S"}, {"compound_id": 3446431, "pref_name": "7-(PIPERAZIN-1-YL)-5-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-2-AMINE", "inchikey": "HKMURUKICPVQHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N6/c18-15-5-4-13-14(22-8-2-1-3-9-22)12-16(21-17(13)20-15)23-10-6-19-7-11-23/h4-5,12,19H,1-3,6-11H2,(H2,18,20,21)", "smiles": "Nc1ccc2c(cc(nc2n1)N3CCNCC3)N4CCCCC4"}, {"compound_id": 2124165, "pref_name": "HISTAMINE PHOSPHATE", "inchikey": "ZHIBQGJKHVBLJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3.2H3O4P/c6-2-1-5-3-7-4-8-5;2*1-5(2,3)4/h3-4H,1-2,6H2,(H,7,8);2*(H3,1,2,3,4)", "smiles": "NCCc1c[nH]cn1.O=P(O)(O)O.O=P(O)(O)O"}, {"compound_id": 3441563, "pref_name": "((4S,4AS,5S,8AS)-8A-HYDROXY-3,4A,5-TRIMETHYL-4,4A,5,6,7,8,8A,9-OCTAHYDRONAPHTHO[2,3-B]FURAN-4-YL)2-METHYLBUT-2-ENOATE", "inchikey": "WPNXICJHRZQRMC-HUVTZIOQSA-N", "inchi": "InChI=1S/C20H28O4/c1-6-12(2)18(21)24-17-16-13(3)11-23-15(16)10-20(22)9-7-8-14(4)19(17,20)5/h6,11,14,17,22H,7-10H2,1-5H3/b12-6-/t14-,17+,19-,20-/m0/s1", "smiles": "C\\C=C(\\C)/C(=O)O[C@@H]1c2c(C)coc2C[C@@]3(O)CCC[C@H](C)[C@@]13C"}, {"compound_id": 3443968, "pref_name": "N-(5-(BENZYLSULFONYL)-1,3,4-THIADIAZOL-2-YL)QUINOLINE-4-CARBOXAMIDE", "inchikey": "APVQMTLUWYLVEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4O3S2/c24-17(15-10-11-20-16-9-5-4-8-14(15)16)21-18-22-23-19(27-18)28(25,26)12-13-6-2-1-3-7-13/h1-11H,12H2,(H,21,22,24)", "smiles": "O=C(Nc1nnc(s1)S(=O)(=O)Cc2ccccc2)c3ccnc4ccccc34"}, {"compound_id": 3250657, "pref_name": "1,5,9-TRIMETHYL-1-VINYLDECA-4,8-DIENYL ISOBUTYRATE", "inchikey": "TXLYSYOKEBFFAC-UHFFFAOYSA-N", "inchi": "InChI=1/C19H32O2/c1-8-19(7,21-18(20)16(4)5)14-10-13-17(6)12-9-11-15(2)3/h8,11,13,16H,1,9-10,12,14H2,2-7H3", "smiles": "O=C(OC(C=C)(C)CCC=C(C)CCC=C(C)C)C(C)C"}, {"compound_id": 3432240, "pref_name": "1-(FURAN-2-YL)-3-(2-HYDROXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "CTPZVSOXBBLRFZ-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H10O3/c14-11-5-2-1-4-10(11)7-8-12(15)13-6-3-9-16-13/h1-9,14H/b8-7+", "smiles": "Oc1ccccc1\\C=C\\C(=O)c2occc2"}, {"compound_id": 3208150, "pref_name": "OROBOL", "inchikey": "IOYHCQBYQJQBSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H", "smiles": "c1cc(c(cc1c1coc2cc(cc(c2c1=O)O)O)O)O"}, {"compound_id": 3427876, "pref_name": "7-(1-TERT-BUTYL-PIPERIDIN-4-YL)-5-(2-CHLORO-4-FLUORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "AHJFYTIHDCIFFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29Cl3FN3O/c1-29(2,3)35-11-9-17(10-12-35)18-13-21(20-8-7-19(33)15-25(20)32)22-16-34-28(37)36(26(22)14-18)27-23(30)5-4-6-24(27)31/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,34,37)", "smiles": "CC(C)(C)N1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl"}, {"compound_id": 3238705, "pref_name": "(7S-CIS)-9-ACETYL-7-[(3-AMINO-2,3,6-TRIDEOXY-A-L-LYXO-HEXOPYRANOSYL)OXY]-7,8,9,10-TETRAHYDRO-6,9,11-TRIHYDROXYNAPHTHACENE-5,12-DIONE HYDROCHLORIDE", "inchikey": "JVHPTYWUBOQMBP-RVFAQHLVSA-N", "inchi": "InChI=1/C26H27NO9.ClH/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31;/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3;1H", "smiles": "Cl.C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C"}, {"compound_id": 3204277, "pref_name": "AMANINAMIDE", "inchikey": "BOHCOUQZNDPURZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H54N10O13S/c1-4-17(2)31-36(59)42-12-29(54)43-25-16-63(62)38-21(20-7-5-6-8-22(20)46-38)10-23(33(56)41-13-30(55)47-31)44-37(60)32(18(3)27(52)15-50)48-35(58)26-9-19(51)14-49(26)39(61)24(11-28(40)53)45-34(25)57/h5-8,17-19,23-27,31-32,46,50-52H,4,9-16H2,1-3H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)", "smiles": "CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2"}, {"compound_id": 2125003, "pref_name": "PLERIXAFOR", "inchikey": "YIQPUIGJQJDJOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2", "smiles": "c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1"}, {"compound_id": 3193278, "pref_name": "HEXANEDIOIC ACID, DI-C6-10-BRANCHED AND LINEAR ALKYL ESTERS", "inchikey": "YQIYZCCPWPZMMT-HZPDHXFCSA-N", "inchi": "InChI=1S/C18H34O4/c1-5-10-16(7-3)22-18(20)12-9-8-11-17(19)21-14-13-15(4)6-2/h15-16H,5-14H2,1-4H3/t15-,16-/m1/s1", "smiles": "CCC[C@@H](CC)OC(=O)CCCCC(=O)OCC[C@H](C)CC"}, {"compound_id": 3245354, "pref_name": "C.I. SOLVENT YELLOW 6", "inchikey": "BWLVSYUUKOQICP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3/c1-12-6-2-5-9-16(12)19-20-17-14-8-4-3-7-13(14)10-11-15(17)18/h2-11H,18H2,1H3/b20-19+", "smiles": "Cc1c(cccc1)N=Nc1c2ccccc2ccc1N"}, {"compound_id": 3204593, "pref_name": "6-[(3,4-DIHYDROXYPHENYL)METHYL]-2,10-DIHYDROXY-5-(4-HYDROXY-2-METHOXYPHENYL)-1,3-DIMETHOXY-9H-BENZO[A]XANTHEN-9-ONE", "inchikey": "PAQLVBBEBYHSEA-UHFFFAOYSA-N", "inchi": "InChI=1/C33H26O10/c1-40-27-12-17(34)5-6-18(27)29-19-13-28(41-2)31(39)33(42-3)30(19)21-10-16-11-24(37)25(38)14-26(16)43-32(21)20(29)8-15-4-7-22(35)23(36)9-15/h4-7,9-14,34-37,39H,8H2,1-3H3", "smiles": "O=C1C=C2OC=3C(C=C2C=C1O)=C4C(OC)=C(O)C(OC)=CC4=C(C=5C=CC(O)=CC5OC)C3CC6=CC=C(O)C(O)=C6"}, {"compound_id": 3194746, "pref_name": "3-PYRIDINESULFONIC ACID", "inchikey": "DVECLMOWYVDJRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)", "smiles": "[O-]S(=O)(=O)c1cnccc1"}, {"compound_id": 3250600, "pref_name": "9BETA,11BETA-EPOXY-17,21-DIHYDROXY-16BETA-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "WEQDHZQBKWZVKB-SQOVUSLMSA-N", "inchi": "InChI=1S/C26H32O7/c1-14-10-20-19-7-6-17-11-18(29)8-9-23(17,4)26(19)22(33-26)12-24(20,5)25(14,32-16(3)28)21(30)13-31-15(2)27/h8-9,11,14,19-20,22H,6-7,10,12-13H2,1-5H3/t14-,19-,20-,22-,23-,24-,25-,26+/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]33O[C@H]3C[C@]2(C)[C@@]1(OC(C)=O)C(=O)COC(C)=O"}, {"compound_id": 3221692, "pref_name": "CHLOROCRESOL", "inchikey": "AUESJGZPPPVYJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5H2", "smiles": "Oc1ccccc1CCl"}, {"compound_id": 3251754, "pref_name": "ETHYLENE BIS(CYANOACETATE)", "inchikey": "UASCOHMZKHIVQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O4/c9-3-1-7(11)13-5-6-14-8(12)2-4-10/h1-2,5-6H2", "smiles": "O=C(CC#N)OCCOC(=O)CC#N"}, {"compound_id": 3256760, "pref_name": "2-BROMO-3-METHYLTHIOPHENE", "inchikey": "YYJBWYBULYUKMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5BrS/c1-4-2-3-7-5(4)6/h2-3H,1H3", "smiles": "Cc1c(Br)scc1"}, {"compound_id": 3253004, "pref_name": "METHYL 4-ACETYL-1-NAPHTHALENECARBOXYLATE", "inchikey": "SFXMQSPSAVKMTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-9(15)10-7-8-13(14(16)17-2)12-6-4-3-5-11(10)12/h3-8H,1-2H3", "smiles": "COC(=O)c1ccc(C(C)=O)c2ccccc12"}, {"compound_id": 3449362, "pref_name": "3-METHYL-1-(3-NITROPHENYL)-6-(TRIFLUOROMETHYL)PYRAZOLO[3,4-D][1,3]THIAZIN-4(1H)-ONE", "inchikey": "SXPIHPYVVLAWTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7F3N4O3S/c1-6-9-10(17-12(13(14,15)16)24-11(9)21)19(18-6)7-3-2-4-8(5-7)20(22)23/h2-5H,1H3", "smiles": "Cc1nn(c2N=C(SC(=O)c12)C(F)(F)F)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3219498, "pref_name": "CYPROSULFAMIDE", "inchikey": "OAWUUPVZMNKZRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O5S/c1-25-16-5-3-2-4-15(16)18(22)20-26(23,24)14-10-6-12(7-11-14)17(21)19-13-8-9-13/h2-7,10-11,13H,8-9H2,1H3,(H,19,21)(H,20,22)", "smiles": "COc1ccccc1C(=O)NS(=O)(=O)c1ccc(cc1)C(=O)NC1CC1"}, {"compound_id": 2123192, "pref_name": "BETAZOLE HYDROCHLORIDE", "inchikey": "HLJRAERMLKNULP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3.ClH/c6-3-1-5-2-4-7-8-5;/h2,4H,1,3,6H2,(H,7,8);1H", "smiles": "Cl.NCCc1cc[nH]n1"}, {"compound_id": 3240437, "pref_name": "2-HYDROXY-7 , 8-DICHLORODIBENZO-P-DIOXIN", "inchikey": "OHQHUADMUDBNSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O3/c13-7-4-11-12(5-8(7)14)17-10-3-6(15)1-2-9(10)16-11/h1-5,15H", "smiles": "Oc1ccc2Oc3cc(Cl)c(Cl)cc3Oc2c1"}, {"compound_id": 3236075, "pref_name": "2,3,4,5,6-PENTAFLUOROBENZYLIC ALCOHOL", "inchikey": "PGJYYCIOYBZTPU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2", "smiles": "FC=1C(F)=C(F)C(=C(F)C1F)CO"}, {"compound_id": 3443525, "pref_name": "2-((2-HYDROXYPHENYL)METHYLENE)AMINOBENZOIC ACID", "inchikey": "AMNAGEKFWSNOTE-OQLLNIDSSA-N", "inchi": "InChI=1S/C14H11NO3/c16-13-8-4-1-5-10(13)9-15-12-7-3-2-6-11(12)14(17)18/h1-9,16H,(H,17,18)/b15-9+", "smiles": "OC(=O)c1ccccc1\\N=C\\c2ccccc2O"}, {"compound_id": 3457322, "pref_name": "2-FLUOROMETHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "RTAQXMPLDYGGHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7FN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4H,5H2,(H,11,12,13)", "smiles": "FCC1=Nc2ccccc2C(=O)N1"}, {"compound_id": 3256776, "pref_name": "(S)-2-(1-BOC-2-PYRROLIDINYL)ACETIC ACID", "inchikey": "GDWKIRLZWQQMIE-QMMMGPOBSA-N", "inchi": "InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1", "smiles": "CC(C)(C)OC(=O)N1CCC[C@H]1CC(O)=O"}, {"compound_id": 3198401, "pref_name": "PREGNA-1,4-DIENE-3,20-DIONE, 9-FLUORO-11,17-DIHYDROXY-16-METHYL-21-(PHOSPHONOOXY)-, DISODIUM SALT, (11\u00df,16\u00df)-", "inchikey": "PLCQGRYPOISRTQ-LWCNAHDDSA-N", "inchi": "InChI=1/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1", "smiles": "[Na+].[Na+].C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O"}, {"compound_id": 3217825, "pref_name": "N,N'-(3,3'-DIMETHOXY(1,1'-BIPHENYL)-4,4'-DIYL)BIS(3-AMINO-4-HYDROXYBENZAMIDE)", "inchikey": "HBQWUISNSCLFOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N4O6/c1-37-25-13-15(3-7-21(25)31-27(35)17-5-9-23(33)19(29)11-17)16-4-8-22(26(14-16)38-2)32-28(36)18-6-10-24(34)20(30)12-18/h3-14,33-34H,29-30H2,1-2H3,(H,31,35)(H,32,36)", "smiles": "COc1c(NC(=O)c2cc(N)c(O)cc2)ccc(c1)c1cc(OC)c(NC(=O)c2cc(N)c(O)cc2)cc1"}, {"compound_id": 3430802, "pref_name": "CORYDINE", "inchikey": "IDQUPXZJURZAGF-ZDUSSCGKSA-N", "inchi": "InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1", "smiles": "COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(O)c(c34)c2c1OC"}, {"compound_id": 3441969, "pref_name": "1-(3-(4-BROMOOXAZOL-5-YL)-1H-INDOL-1-YL)-2-CHLOROETHANONE", "inchikey": "HPTSHZCFBCQPPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8BrClN2O2/c14-13-12(19-7-16-13)9-6-17(11(18)5-15)10-4-2-1-3-8(9)10/h1-4,6-7H,5H2", "smiles": "ClCC(=O)n1cc(c2ocnc2Br)c3ccccc13"}, {"compound_id": 3260444, "pref_name": "CF 25397", "inchikey": "VCRAKEDGLIINLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3S/c1-24-12-14(13-25-20-7-2-3-8-22-20)9-17-16-5-4-6-18-21(16)15(11-23-18)10-19(17)24/h2-9,11,14,19,23H,10,12-13H2,1H3", "smiles": "CN1CC(CSc2ccccn2)C=C3C1Cc4c[nH]c5cccc3c45"}, {"compound_id": 3207559, "pref_name": "10-(1-AZABICYCLO[2.2.2]OCTAN-4-YLMETHYL)PHENOTHIAZINE 5-OXIDE", "inchikey": "MWWBJGJQWARQIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2OS/c23-24-18-7-3-1-5-16(18)22(17-6-2-4-8-19(17)24)15-20-9-12-21(13-10-20)14-11-20/h1-8H,9-15H2", "smiles": "c1ccc2c(c1)N(CC13CCN(CC1)CC3)c1ccccc1S2=O"}, {"compound_id": 3455307, "pref_name": "ETHYL 4-((1-METHYL-5-NITRO-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZOATE", "inchikey": "KRENYMTYEOMFDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O5/c1-3-25-18(22)12-4-7-14(8-5-12)26-11-17-19-15-10-13(21(23)24)6-9-16(15)20(17)2/h4-10H,3,11H2,1-2H3", "smiles": "CCOC(=O)c1ccc(OCc2nc3cc(ccc3n2C)[N+](=O)[O-])cc1"}, {"compound_id": 3452034, "pref_name": "2,2'-(1,7-BIS(4-HYDROXY-3-METHOXYPHENYL)-4-(4-HYDROXYBENZYLIDENE)HEPTA-1,6-DIENE-3,5-DIYLIDENE)BIS(HYDRAZINECARBOXAMIDE)", "inchikey": "SZYRHSPXCQOZON-BERWDQQJSA-N", "inchi": "InChI=1S/C30H30N6O7/c1-42-27-16-19(7-13-25(27)38)5-11-23(33-35-29(31)40)22(15-18-3-9-21(37)10-4-18)24(34-36-30(32)41)12-6-20-8-14-26(39)28(17-20)43-2/h3-17,37-39H,1-2H3,(H3,31,35,40)(H3,32,36,41)/b11-5+,12-6+,33-23+,34-24+", "smiles": "COc1cc(\\C=C\\C(=N/NC(=O)N)\\C(=Cc2ccc(O)cc2)\\C(=N\\NC(=O)N)\\C=C\\c3ccc(O)c(OC)c3)ccc1O"}, {"compound_id": 3227601, "pref_name": "BENZENEETHANOL, 4-METHYL-", "inchikey": "DAVFJRVIVZOKKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,10H,6-7H2,1H3", "smiles": "Cc1ccc(CCO)cc1"}, {"compound_id": 3233118, "pref_name": "2,3,7-TRIMETHYLOCT-6-EN-1-OL", "inchikey": "FDEBVYXMAXZAIP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-9(2)6-5-7-10(3)11(4)8-12/h6,10-12H,5,7-8H2,1-4H3", "smiles": "OCC(C)C(C)CCC=C(C)C"}, {"compound_id": 3194336, "pref_name": "ACETIC ACID, [4-[(1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRACENYL)OXY]PHENOXY]-, ETHYL ESTER", "inchikey": "JYNOZFVFSQTKFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19NO7/c1-2-30-19(27)12-31-13-7-9-14(10-8-13)32-18-11-17(26)20-21(22(18)25)24(29)16-6-4-3-5-15(16)23(20)28/h3-11,26H,2,12,25H2,1H3", "smiles": "CCOC(=O)COc1ccc(Oc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)cc1"}, {"compound_id": 3451262, "pref_name": "2-(3,4,5-TRIHYDROXYPHENYL)ETHYL BETA-D-GALACTOPYRANOSIDE", "inchikey": "DFYCVRNHYXPTFD-FYGCWZCISA-N", "inchi": "InChI=1S/C14H20O9/c15-5-9-11(19)12(20)13(21)14(23-9)22-2-1-6-3-7(16)10(18)8(17)4-6/h3-4,9,11-21H,1-2,5H2/t9-,11+,12+,13-,14-/m1/s1", "smiles": "OC[C@H]1O[C@@H](OCCc2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3453333, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-NITROBENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "HLBGVZNWAUOGAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN4O3/c1-3-11-12(15)13(18(2)17-11)14(20)16-8-9-4-6-10(7-5-9)19(21)22/h4-7H,3,8H2,1-2H3,(H,16,20)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(cc2)[N+](=O)[O-])c1Cl"}, {"compound_id": 3194987, "pref_name": "24-HYDROXYCHOLESTEROL", "inchikey": "IOWMKBFJCNLRTC-XWXSNNQWSA-N", "inchi": "InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1", "smiles": "CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3199241, "pref_name": "5-(BROMOACETYL)-1,3-PHENYLENE BIS(DIMETHYLCARBAMATE)", "inchikey": "UIWCLPRSQHCCHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17BrN2O5/c1-16(2)13(19)21-10-5-9(12(18)8-15)6-11(7-10)22-14(20)17(3)4/h5-7H,8H2,1-4H3", "smiles": "CN(C)C(=O)Oc1cc(cc(OC(=O)N(C)C)c1)C(=O)CBr"}, {"compound_id": 3448762, "pref_name": "N-(4-CHLORO-2-FLUOROPHENYL)-4-(2,6-DICHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "GXFCOJDVOZNIFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl3FN2S/c16-8-4-5-12(11(19)6-8)20-15-21-13(7-22-15)14-9(17)2-1-3-10(14)18/h1-7H,(H,20,21)", "smiles": "Fc1cc(Cl)ccc1Nc2nc(cs2)c3c(Cl)cccc3Cl"}, {"compound_id": 3240222, "pref_name": "N-ISOBUTYLISONONYLAMINE", "inchikey": "BINARWUWDSEQSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29N/c1-12(2)9-7-5-6-8-10-14-11-13(3)4/h12-14H,5-11H2,1-4H3", "smiles": "CC(C)CCCCCCNCC(C)C"}, {"compound_id": 3200258, "pref_name": "BULAQUINE", "inchikey": "HHIYCLHBCGALTP-JCMHNJIXSA-N", "inchi": "InChI=1S/C21H27N3O3/c1-14(6-4-9-22-15(2)18-8-11-27-21(18)25)24-19-13-17(26-3)12-16-7-5-10-23-20(16)19/h5,7,10,12-14,18,24H,4,6,8-9,11H2,1-3H3/b22-15-", "smiles": "COc1cc(NC(C)CCCNC(C)=C2/CCOC2=O)c3ncccc3c1"}, {"compound_id": 3455218, "pref_name": "2-CHLOROCARBONYLCYANIDE PHENYLHYDRAZINE", "inchikey": "WJLRKYSNJJCEPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5ClN4/c10-8-3-1-2-4-9(8)14-13-7(5-11)6-12/h1-4,14H", "smiles": "Clc1ccccc1NN=C(C#N)C#N"}, {"compound_id": 3234175, "pref_name": "N,1-DIMETHYLPROPYLAMINE", "inchikey": "PYFSCIWXNSXGNS-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13N/c1-4-5(2)6-3/h5-6H,4H2,1-3H3", "smiles": "N(C)C(C)CC"}, {"compound_id": 3211217, "pref_name": "1H-IMIDAZOLE-4-METHANOL, 5-METHYL-", "inchikey": "AXJZCJSXNZZMDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7)", "smiles": "Cc1[nH]cnc1CO"}, {"compound_id": 3211955, "pref_name": "1,4-DIAMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "DZXNARMBWJFBGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,15-16H2,(H,19,20,21)", "smiles": "Nc1cc(c(N)c2c1C(=O)c1c(cccc1)C2=O)S(=O)(=O)O"}, {"compound_id": 3250225, "pref_name": "N-METHYL-2,6-DINITROANILINE", "inchikey": "YEYQXUWULBDKHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O4/c1-8-7-5(9(11)12)3-2-4-6(7)10(13)14/h2-4,8H,1H3", "smiles": "CNc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3220217, "pref_name": "FLUQUAZONE", "inchikey": "OAIZNWQBWDHNIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClF3N2O/c17-11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)21-15(23)22(13)9-16(18,19)20/h1-8H,9H2", "smiles": "FC(F)(F)CN1C(=O)N=C(c2ccccc2)c3cc(Cl)ccc13"}, {"compound_id": 3443123, "pref_name": "5-METHYL-4-(5'-METHYL-[1,3,4]-THIADIAZOL-2'-YL)-3-OXO-2-P-TOLYL-2,4-DIHYDRO-[1,2,4]TRIAZOLE", "inchikey": "NUCPYNUEKLTAGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N5OS/c1-8-4-6-11(7-5-8)18-13(19)17(9(2)16-18)12-15-14-10(3)20-12/h4-7H,1-3H3", "smiles": "CC1=NN(C(=O)N1c2nnc(C)s2)c3ccc(C)cc3"}, {"compound_id": 3223789, "pref_name": "4-PROPYL-O-CRESOL", "inchikey": "LDQYTDPXIMNESL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-3-4-9-5-6-10(11)8(2)7-9/h5-7,11H,3-4H2,1-2H3", "smiles": "CCCc1ccc(O)c(C)c1"}, {"compound_id": 3240352, "pref_name": "BENZYLUREA", "inchikey": "RJNJWHFSKNJCTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)", "smiles": "NC(=O)NCc1ccccc1"}, {"compound_id": 3430068, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-N-5-CHLORO-6-CHROMANECARBOHYDRAZIDE", "inchikey": "CQEFYAPZQMOYFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27ClN2O3/c1-14-11-15(2)13-16(12-14)22(28)26(23(3,4)5)25-21(27)18-8-9-19-17(20(18)24)7-6-10-29-19/h8-9,11-13H,6-7,10H2,1-5H3,(H,25,27)", "smiles": "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc3OCCCc3c2Cl)C(C)(C)C"}, {"compound_id": 2321779, "pref_name": "BAVISANT", "inchikey": "BGBVSGSIXIIREO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2", "smiles": "O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1"}, {"compound_id": 3238290, "pref_name": "SODIUM DEHYDROCHOLATE", "inchikey": "FKJIJBSJQSMPTI-CAOXKPNISA-M", "inchi": "InChI=1/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1", "smiles": "[Na+].C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O"}, {"compound_id": 3234125, "pref_name": "3,5-CYCLOHEXADIENE-1,2-DIONE, 3,4,5,6-TETRACHLORO-", "inchikey": "VRGCYEIGVVTZCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9", "smiles": "ClC1=C(Cl)C(=O)C(=O)C(Cl)=C1Cl"}, {"compound_id": 3193237, "pref_name": "ETHYL 2-BROMODODECANOATE", "inchikey": "VGYZSIMAKGWWOP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27BrO2/c1-3-5-6-7-8-9-10-11-12-13(15)14(16)17-4-2/h13H,3-12H2,1-2H3", "smiles": "O=C(OCC)C(Br)CCCCCCCCCC"}, {"compound_id": 3448479, "pref_name": "(Z)-(4-PHENOXYPHENYL)(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "DJKZFMPOAXNDNT-FSRJSHLRSA-N", "inchi": "InChI=1S/C27H21F3N2O3/c1-33-32-26(19-11-14-23(15-12-19)35-22-8-3-2-4-9-22)24-10-6-5-7-20(24)18-34-25-16-13-21(17-31-25)27(28,29)30/h2-17H,18H2,1H3/b32-26-", "smiles": "CO\\N=C(\\c1ccc(Oc2ccccc2)cc1)/c3ccccc3COc4ccc(cn4)C(F)(F)F"}, {"compound_id": 3247358, "pref_name": "NIFLUMIC ACID MET 41 -500", "inchikey": "VQSXCXRDEZAKQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F3N2O9/c1-9(27)26(11-5-2-4-10(8-11)21(22,23)24)17-12(6-3-7-25-17)19(33)35-20-15(30)13(28)14(29)16(34-20)18(31)32/h2-8,13-16,20,28-30H,1H3,(H,31,32)", "smiles": "FC(F)(c1cc(N(C(C)=O)c2ncccc2C(OC3C(O)C(O)C(O)C(C(O)=O)O3)=O)ccc1)F"}, {"compound_id": 3431098, "pref_name": "N'-(3-CHLOROBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "WAKQXHNWZWETLT-CXUHLZMHSA-N", "inchi": "InChI=1S/C13H10ClN3O/c14-12-3-1-2-10(8-12)9-16-17-13(18)11-4-6-15-7-5-11/h1-9H,(H,17,18)/b16-9+", "smiles": "Clc1cccc(\\C=N\\NC(=O)c2ccncc2)c1"}, {"compound_id": 3229464, "pref_name": "PHENOL, (1-METHYLHEPTYL)-", "inchikey": "DJQPEGRPSMOYLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-3-4-5-6-7-12(2)13-8-10-14(15)11-9-13/h8-12,15H,3-7H2,1-2H3", "smiles": "CCCCCCC(C)c1ccc(O)cc1"}, {"compound_id": 3259642, "pref_name": "6-ALLYL-2-[2-HYDROXY-3-[(1-METHYLETHYL)AMINO]PROPOXY]PHENOL HYDROCHLORIDE", "inchikey": "QWBMTZLHKLAGJK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H23NO3.ClH/c1-4-6-12-7-5-8-14(15(12)18)19-10-13(17)9-16-11(2)3;/h4-5,7-8,11,13,16-18H,1,6,9-10H2,2-3H3;1H", "smiles": "Cl.OC=1C(OCC(O)CNC(C)C)=CC=CC1CC=C"}, {"compound_id": 3252108, "pref_name": "TRIMETHOXY(3-THIOCYANATOPROPYL)SILANE", "inchikey": "XODFSNXVWMJCOU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO3SSi/c1-9-13(10-2,11-3)6-4-5-12-7-8/h4-6H2,1-3H3", "smiles": "N#CSCCC[Si](OC)(OC)OC"}, {"compound_id": 3238150, "pref_name": "1-[[4-(1,1-DIMETHYLETHYL)PHENYL]THIO]-4,5,8-TRIS(PHENYLTHIO)ANTHRAQUINONE", "inchikey": "ABHXLCBSTASDKL-UHFFFAOYSA-N", "inchi": "InChI=1/C42H32O2S4/c1-42(2,3)27-19-21-31(22-20-27)48-35-26-25-34(47-30-17-11-6-12-18-30)38-39(35)41(44)37-33(46-29-15-9-5-10-16-29)24-23-32(36(37)40(38)43)45-28-13-7-4-8-14-28/h4-26H,1-3H3", "smiles": "O=C1C=2C(SC=3C=CC=CC3)=CC=C(SC=4C=CC=CC4)C2C(=O)C=5C(SC6=CC=C(C=C6)C(C)(C)C)=CC=C(SC=7C=CC=CC7)C15"}, {"compound_id": 3438492, "pref_name": "2-(4-NITROBENZYL)-6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "LALTXSNYDYHIQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5ClN4O2S/c11-7-3-1-6(2-4-7)8-5-14-9(12-8)18-10(13-14)15(16)17/h1-5H", "smiles": "[O-][N+](=O)c1nn2cc(nc2s1)c3ccc(Cl)cc3"}, {"compound_id": 3195945, "pref_name": "DECAMETHYLCYCLOPENTASILOXANE", "inchikey": "XMSXQFUHVRWGNA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3", "smiles": "O1[Si](O[Si](O[Si](O[Si](O[Si]1(C)C)(C)C)(C)C)(C)C)(C)C"}, {"compound_id": 3257698, "pref_name": "MCPA-ETHYL [ISO]", "inchikey": "OUYDEKFRLSFDMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO3/c1-3-14-11(13)7-15-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3", "smiles": "CCOC(=O)COc1ccc(Cl)cc1C"}, {"compound_id": 3197079, "pref_name": "N-L-ALANYL-N-L-ALANYL-L-ALANINE", "inchikey": "XLZKNMUVQNGJKG-ZLUOBGJFSA-N", "inchi": "InChI=1/C9H17N3O4/c1-4(10)7(13)12(6(3)9(15)16)8(14)5(2)11/h4-6H,10-11H2,1-3H3,(H,15,16)", "smiles": "O=C(O)C(N(C(=O)C(N)C)C(=O)C(N)C)C"}, {"compound_id": 3450888, "pref_name": "2-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYLIMINO]-5-CHLORO-7-METHYL-2H-1,2,4-THIADIAZOLO[2,3-A]PYRIMIDINE", "inchikey": "NZGDLEHGHBRHPE-XLNRJJMWSA-N", "inchi": "InChI=1S/C17H10Cl3N5O2S/c1-7-5-12(20)21-16-23-17(28-25(7)16)22-15(26)13-8(2)27-24-14(13)10-4-3-9(18)6-11(10)19/h3-6H,1-2H3/b22-17-", "smiles": "CC1=CC(=NC2=N\\C(=N\\C(=O)c3c(C)onc3c4ccc(Cl)cc4Cl)\\SN12)Cl"}, {"compound_id": 3245028, "pref_name": "N-METHYLFORMAMIDE", "inchikey": "ATHHXGZTWNVVOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)", "smiles": "CNC=O"}, {"compound_id": 3246649, "pref_name": "4-FLUOROSULPHONYLBENZENESULPHONYL CHLORIDE", "inchikey": "SUSSWTNBQQOZNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClFO4S2/c7-13(9,10)5-1-3-6(4-2-5)14(8,11)12/h1-4H", "smiles": "FS(=O)(=O)c1ccc(cc1)S(=O)(=O)Cl"}, {"compound_id": 3197279, "pref_name": "ISOOCTANOL", "inchikey": "BWDBEAQIHAEVLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3", "smiles": "CC(C)CCCCCO"}, {"compound_id": 3239609, "pref_name": "BENZENEACETIC ACID, .ALPHA.-HYDROXY-.ALPHA.-PHENYL-, METHYL ESTER", "inchikey": "LJFIHTFNTGQZJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,17H,1H3", "smiles": "COC(=O)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3447311, "pref_name": "(E)-N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5,5-DIMETHOXYTETRAHYDROPYRIMIDIN-2(1H)-YLIDENE)CYANAMIDE", "inchikey": "XRNDEZMDLGBEKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16ClN5O2/c1-20-13(21-2)7-17-12(18-9-15)19(8-13)6-10-3-4-11(14)16-5-10/h3-5H,6-8H2,1-2H3,(H,17,18)", "smiles": "COC1(CN\\C(=N/C#N)\\N(Cc2ccc(Cl)nc2)C1)OC"}, {"compound_id": 3203738, "pref_name": "ALPHA-ATRIOPEPTIN", "inchikey": "NSQLIUXCMFBZME-MPVJKSABSA-N", "inchi": "InChI=1S/C127H203N45O39S3/c1-9-64(6)99-121(209)150-52-94(182)151-65(7)100(188)155-76(34-35-91(129)179)109(197)167-85(56-174)104(192)149-53-96(184)153-78(43-62(2)3)102(190)148-54-97(185)154-89(119(207)164-82(48-92(130)180)114(202)169-86(57-175)116(204)163-81(46-67-23-14-11-15-24-67)113(201)158-73(27-18-39-143-125(135)136)107(195)166-84(122(210)211)47-68-30-32-69(178)33-31-68)60-213-214-61-90(171-118(206)88(59-177)170-117(205)87(58-176)168-108(196)74(28-19-40-144-126(137)138)156-106(194)72(26-17-38-142-124(133)134)157-112(200)79(44-63(4)5)161-101(189)70(128)55-173)120(208)162-80(45-66-21-12-10-13-22-66)103(191)147-50-93(181)146-51-95(183)152-71(25-16-37-141-123(131)132)105(193)160-77(36-42-212-8)110(198)165-83(49-98(186)187)115(203)159-75(111(199)172-99)29-20-41-145-127(139)140/h10-15,21-24,30-33,62-65,70-90,99,173-178H,9,16-20,25-29,34-61,128H2,1-8H3,(H2,129,179)(H2,130,180)(H,146,181)(H,147,191)(H,148,190)(H,149,192)(H,150,209)(H,151,182)(H,152,183)(H,153,184)(H,154,185)(H,155,188)(H,156,194)(H,157,200)(H,158,201)(H,159,203)(H,160,193)(H,161,189)(H,162,208)(H,163,204)(H,164,207)(H,165,198)(H,166,195)(H,167,197)(H,168,196)(H,169,202)(H,170,205)(H,171,206)(H,172,199)(H,186,187)(H,210,211)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)(H4,139,140,145)/t64-,65-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,99-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO"}, {"compound_id": 3458083, "pref_name": "4-(1H-INDOL-3-YLAZO)-N-(2-NITRO-PHENYL)-BENZAMIDE", "inchikey": "STYOONXWLPSEHQ-IZHYLOQSSA-N", "inchi": "InChI=1S/C21H15N5O3/c27-21(23-18-7-3-4-8-20(18)26(28)29)14-9-11-15(12-10-14)24-25-19-13-22-17-6-2-1-5-16(17)19/h1-13,22H,(H,23,27)/b25-24-", "smiles": "[O-][N+](=O)c1ccccc1NC(=O)c2ccc(cc2)N=Nc3c[nH]c4ccccc34"}, {"compound_id": 3250501, "pref_name": "PALLADIUM ACETATE", "inchikey": "YJVFFLUZDVXJQI-UHFFFAOYSA-L", "inchi": "InChI=1/2C2H4O2.Pd/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2", "smiles": "[Pd+2].CC(=O)[O-].CC(=O)[O-]"}, {"compound_id": 3428529, "pref_name": "N-(2-AMINO-7,8-DIMETHYL-BENZO[4,5]IMIDAZO[1,2-A][1,3,5]TRIAZIN-4-YL)-4-CHLORO-2-MERCAPTO-5-METHYL-BENZENESULFONAMIDE", "inchikey": "CHHJWCWSVLKSCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClN6O2S2/c1-8-4-12-13(5-9(8)2)25-17(21-12)22-16(20)23-18(25)24-29(26,27)15-6-10(3)11(19)7-14(15)28/h4-7,28H,1-3H3,(H3,20,21,22,23,24)", "smiles": "Cc1cc2nc3nc(N)nc(NS(=O)(=O)c4cc(C)c(Cl)cc4S)n3c2cc1C"}, {"compound_id": 3235922, "pref_name": "TETRAHYDROFURFURYL SALICYLATE", "inchikey": "VNDLMXQTZJPTOR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O4/c13-11-6-2-1-5-10(11)12(14)16-8-9-4-3-7-15-9/h1-2,5-6,9,13H,3-4,7-8H2", "smiles": "O=C(OCC1OCCC1)C=2C=CC=CC2O"}, {"compound_id": 3429965, "pref_name": "ETHYL 5-AMINO-4-(3-METHOXYPHENYL)-2-METHYL-6,7,8,9-TETRAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "PQXUGFFGKUMGFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-8-7-9-15(12-14)28-3)21(24)16-10-5-6-11-17(16)26-22/h7-9,12H,4-6,10-11H2,1-3H3,(H2,24,25,26)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCc3c(N)c2c1c4cccc(OC)c4"}, {"compound_id": 3430398, "pref_name": "DODINE", "inchikey": "YIKWKLYQRFRGPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4)", "smiles": "CCCCCCCCCCCCNC(=N)N.CC(=O)O"}, {"compound_id": 3449219, "pref_name": "4-HYDROXY-3-METHYL-2-[1(E),3(E)-1,3-NONADIENYL]-QUINOLIN", "inchikey": "BRECBMAHKUUODI-NJHPPEEMSA-N", "inchi": "InChI=1S/C19H23NO/c1-3-4-5-6-7-8-9-13-17-15(2)19(21)16-12-10-11-14-18(16)20-17/h7-14H,3-6H2,1-2H3,(H,20,21)/b8-7+,13-9+", "smiles": "CCCCC\\C=C\\C=C\\c1nc2ccccc2c(O)c1C"}, {"compound_id": 3460398, "pref_name": "2-CHLORO-S-[3-(2,4,7-TRIOXO-1,2,3,4,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDIN-5-YL)-4-(4-FLUOROPHENYL)-4H-[1,2,4]TRIAZOL-4-YL]ETHANETHIOATE", "inchikey": "OCGAOOIZTKHODY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10ClFN6O4S/c18-6-11(27)30-17-24-23-14(25(17)8-3-1-7(19)2-4-8)9-5-10(26)20-13-12(9)15(28)22-16(29)21-13/h1-5H,6H2,(H3,20,21,22,26,28,29)", "smiles": "Fc1ccc(cc1)n2c(SC(=O)CCl)nnc2C3=CC(=O)NC4=C3C(=O)NC(=O)N4"}, {"compound_id": 3253378, "pref_name": "BEXLOSTERIDE", "inchikey": "WQBIOEFDDDEARX-CHWSQXEVSA-N", "inchi": "InChI=1S/C14H16ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m1/s1", "smiles": "CN1[C@@H]2CCc3cc(Cl)ccc3[C@H]2CCC1=O"}, {"compound_id": 3244096, "pref_name": "G 29505", "inchikey": "AXNKGLDCLYLVLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO3/c1-5-8-13-9-10-14(15(11-13)19-4)20-12-16(18)17(6-2)7-3/h5,9-11H,1,6-8,12H2,2-4H3", "smiles": "CCN(CC)C(=O)COc1ccc(CC=C)cc1OC"}, {"compound_id": 3199161, "pref_name": "ETHYL 3-METHYL-3-(4-METHYLPENT-3-ENYL)OXIRANE-2-CARBOXYLATE", "inchikey": "NZPDKZBODKIQSA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O3/c1-5-14-11(13)10-12(4,15-10)8-6-7-9(2)3/h7,10H,5-6,8H2,1-4H3", "smiles": "O=C(OCC)C1OC1(C)CCC=C(C)C"}, {"compound_id": 3240735, "pref_name": "TRAMADOL MET 26 -586", "inchikey": "RPBFYYOWAPDEHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42N4O9S/c1-30(2)13-15-6-4-5-9-26(15,38)17-10-16(39-3)11-20(23(17)34)40-14-19(24(35)28-12-22(32)33)29-21(31)8-7-18(27)25(36)37/h10-11,15,18-20,23,34,38H,4-9,12-14,27H2,1-3H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)", "smiles": "C1(C(CN(C)C)CCCC1)(O)C2=CC(OC)=CC(SCC(C(NCC(O)=O)=O)NC(CCC(C(O)=O)N)=O)C2O"}, {"compound_id": 3241192, "pref_name": "COBALTATE(1-), BIS[6-(AMINO-?N)-5-[2-[2-(HYDROXY-?O)-4-NITROPHENYL]DIAZENYL-?N1]-N-METHYL-2-NAPHTHALENESULFONAMIDATO(2-)]-, SODIUM (1:1)", "inchikey": "QWWGMPPMXCMWHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N5O5S/c1-19-28(26,27)12-4-5-13-10(8-12)2-6-14(18)17(13)21-20-15-7-3-11(22(24)25)9-16(15)23/h2-9,19,23H,18H2,1H3", "smiles": "[Na+].[Co+3].CN[S](=O)(=O)c1ccc2c(ccc([NH-])c2N=Nc3ccc(cc3[O-])[N+]([O-])=O)c1.CN[S](=O)(=O)c4ccc5c(ccc([NH-])c5N=Nc6ccc(cc6[O-])[N+]([O-])=O)c4"}, {"compound_id": 3247871, "pref_name": "[1S-(1A,3A\u00df,4A,8A\u00df)]-2-(DECAHYDRO-4,8,8-TRIMETHYL-1,4-METHANOAZULEN-9-YLIDENE)ETHYL ACETATE", "inchikey": "GKYMEBBVOZBYSE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28O2/c1-12(19)20-11-8-14-13-6-7-15-16(13)17(2,3)9-5-10-18(14,15)4/h8,13,15-16H,5-7,9-11H2,1-4H3", "smiles": "O=C(OCC=C1C2CCC3C2C(C)(C)CCCC13C)C"}, {"compound_id": 3218338, "pref_name": "2-PHENYLETHYL METHOXYACETATE", "inchikey": "LJRZTWFJDUIJGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-13-9-11(12)14-8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3", "smiles": "COCC(=O)OCCc1ccccc1"}, {"compound_id": 2320161, "pref_name": "CRS-3123", "inchikey": "NNTYBKTXMKBRFA-CQSZACIVSA-N", "inchi": "InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1", "smiles": "O=c1cc(NCCCN[C@@H]2CCOc3c(Br)cc(Br)cc32)[nH]c2ccsc12"}, {"compound_id": 3260709, "pref_name": "2-[[3-(3-MERCAPTO-1-OXOPROPOXY)-2,2-BIS[(3-MERCAPTO-1-OXOPROPOXY)METHYL]PROPOXY]METHYL]-2-[(3-MERCAPTO-1-OXOPROPOXY)METHYL]PROPANE-1,3-DIYL BIS[3-MERCAPTOPROPIONATE]", "inchikey": "YAAUVJUJVBJRSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C28H46O13S6/c29-21(1-7-42)36-15-27(16-37-22(30)2-8-43,17-38-23(31)3-9-44)13-35-14-28(18-39-24(32)4-10-45,19-40-25(33)5-11-46)20-41-26(34)6-12-47/h42-47H,1-20H2", "smiles": "O=C(OCC(COC(=O)CCS)(COC(=O)CCS)COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)CCS"}, {"compound_id": 3202208, "pref_name": "2-CHLORO-N-[2-CHLORO-5-[(HEXADECYLSULPHONYL)AMINO]PHENYL]-4,4-DIMETHYL-3-OXOVALERAMIDE", "inchikey": "HDEQFLUBPSWEDN-UHFFFAOYSA-N", "inchi": "InChI=1/C29H48Cl2N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-38(36,37)33-23-19-20-24(30)25(22-23)32-28(35)26(31)27(34)29(2,3)4/h19-20,22,26,33H,5-18,21H2,1-4H3,(H,32,35)", "smiles": "O=C(NC1=CC(=CC=C1Cl)NS(=O)(=O)CCCCCCCCCCCCCCCC)C(Cl)C(=O)C(C)(C)C"}, {"compound_id": 3242434, "pref_name": "2-[[BUTYL(2-HYDROXYETHYL)AMINO]METHYL]-1,2-BENZISOTHIAZOL-3(2H)-ONE", "inchikey": "BCPAKTYJFVPOQQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20N2O2S/c1-2-3-8-15(9-10-17)11-16-14(18)12-6-4-5-7-13(12)19-16/h4-7,17H,2-3,8-11H2,1H3", "smiles": "O=C1C=2C=CC=CC2SN1CN(CCO)CCCC"}, {"compound_id": 3219087, "pref_name": "2-CYCLOHEXYL-1-METHYLPIPERIDINE", "inchikey": "NLDMHZIITZOHPA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23N/c1-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h11-12H,2-10H2,1H3", "smiles": "N1(C)CCCCC1C2CCCCC2"}, {"compound_id": 3236328, "pref_name": "ETHYLTRIPHENYL-$L^{5}-PHOSPHANYL ACETATE", "inchikey": "PPYQNGZABNGKDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23O2P/c1-3-25(24-19(2)23,20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,3H2,1-2H3", "smiles": "CCP(OC(C)=O)(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3250911, "pref_name": "13A-HYDROXYLUPANIN", "inchikey": "JVYKIBAJVKEZSQ-YHQUGGNUSA-N", "inchi": "InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1", "smiles": "C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O"}, {"compound_id": 3250482, "pref_name": "SODIUM CYANIDE (NA(CN))", "inchikey": "MNWBNISUBARLIT-UHFFFAOYSA-N", "inchi": "InChI=1S/CN.Na/c1-2;/q-1;+1", "smiles": "[Na+].[C-]#N"}, {"compound_id": 3239872, "pref_name": "1,1'-[2,2,4(OR 2,4,4)-TRIMETHYL-1,6-DIOXOHEXANE-1,6-DIYL]BIS[2-ETHYLAZIRIDINE]", "inchikey": "RPKDVZHXJRQCTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H30N2O2/c1-6-13-10-18(13)15(20)8-12(3)9-17(4,5)16(21)19-11-14(19)7-2/h12-14H,6-11H2,1-5H3", "smiles": "CCC1CN1C(=O)CC(C)CC(C)(C)C(=O)N2CC2CC"}, {"compound_id": 3444398, "pref_name": "(2R)-2-(6-(CARBOXYMETHYL)-4-HYDROXY-5,7-DIOXO-3,5,6,7-TETRAHYDRO-2H-FURO[2,3-F]ISOINDOL-2-YL)PROPANOIC ACID", "inchikey": "STECRJVPIXRLSR-RUQIKYNFSA-N", "inchi": "InChI=1S/C15H13NO8/c1-5(15(22)23)8-2-6-9(24-8)3-7-11(12(6)19)14(21)16(13(7)20)4-10(17)18/h3,5,8,19H,2,4H2,1H3,(H,17,18)(H,22,23)/t5-,8?/m1/s1", "smiles": "C[C@H](C1Cc2c(O)c3C(=O)N(CC(=O)O)C(=O)c3cc2O1)C(=O)O"}, {"compound_id": 3451442, "pref_name": "N,N-DIETHYL-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "DRIALKNBTQYYSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3S/c1-3-16(4-2)14(18)17-11-10-13(15-17)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3", "smiles": "CCN(CC)C(=S)N1CCC(=N1)c2ccccc2"}, {"compound_id": 3204652, "pref_name": "N,N'-HEXANE-1,6-DIYLDISTEARAMIDE", "inchikey": "SLZWSYPJQQIDJB-UHFFFAOYSA-N", "inchi": "InChI=1/C42H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41(45)43-39-35-31-32-36-40-44-42(46)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,43,45)(H,44,46)", "smiles": "O=C(NCCCCCCNC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3224315, "pref_name": "4-METHYLPENTYL ISOBUTYRATE", "inchikey": "AJCVRKAWPQPCAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-8(2)6-5-7-12-10(11)9(3)4/h8-9H,5-7H2,1-4H3", "smiles": "CC(C)CCCOC(=O)C(C)C"}, {"compound_id": 3199007, "pref_name": "WG-III", "inchikey": "YXDMXTCECAQLHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3F14NO6S/c9-2(1(24)25,4(11,12)13)28-6(17,18)3(10,5(14,15)16)29-7(19,20)8(21,22)30(23,26)27/h(H,24,25)(H2,23,26,27)", "smiles": "[H][N+]([H])([H])[H].[H]N([H])S(=O)(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C([O-])=O)C(F)(F)F"}, {"compound_id": 3212657, "pref_name": "M-FORMYLBENZONITRILE", "inchikey": "HGZJJKZPPMFIBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H", "smiles": "O=Cc1cccc(c1)C#N"}, {"compound_id": 3448383, "pref_name": "S,S'-2-((DIMETHYLAMINO)METHYL)PROPANE-1,3-DIYL DIETHANETHIOATE OXALATE", "inchikey": "WIADQVORDFYUEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO2S2.C2H2O4/c1-8(12)14-6-10(5-11(3)4)7-15-9(2)13;3-1(4)2(5)6/h10H,5-7H2,1-4H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CC(CSC(=O)C)CSC(=O)C.OC(=O)C(=O)O"}, {"compound_id": 3250009, "pref_name": "2,6-DIETHOXY-TETRAHYDROPYRAN", "inchikey": "BIQXDHHBTSGBPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O3/c1-3-10-8-6-5-7-9(12-8)11-4-2/h8-9H,3-7H2,1-2H3", "smiles": "CCOC1CCCC(OCC)O1"}, {"compound_id": 3206980, "pref_name": "AMX S-OXIDE", "inchikey": "YFXYGMWQQZRFIT-ZUTLIKADSA-N", "inchi": "InChI=1S/C16H19N3O6S/c1-16(2)11(15(23)24)19-13(22)10(14(19)26(16)25)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-,26?/m1/s1", "smiles": "CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)[S+]1[O-])C(O)=O"}, {"compound_id": 3260254, "pref_name": "DIETHYLENE GLYCOL DIPALMITATE", "inchikey": "CMEXPOMWCZNLNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(37)40-33-31-39-32-34-41-36(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3235943, "pref_name": "GLOBULOL", "inchikey": "AYXPYQRXGNDJFU-QTPLKFIXSA-N", "inchi": "InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m1/s1", "smiles": "OC1(C)CCC2C(C3C(C)CCC31)C2(C)C"}, {"compound_id": 3209374, "pref_name": "ISODECYL MYRISTATE", "inchikey": "BAEBJZOXCRMTJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O2/c1-4-5-6-7-8-9-10-11-12-15-18-21-24(25)26-22-19-16-13-14-17-20-23(2)3/h23H,4-22H2,1-3H3", "smiles": "CCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C"}, {"compound_id": 3236961, "pref_name": "CHLORAZINE", "inchikey": "QHXDTLYEHWXDSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20ClN5/c1-5-16(6-2)10-13-9(12)14-11(15-10)17(7-3)8-4/h5-8H2,1-4H3", "smiles": "CCN(CC)c1nc(nc(Cl)n1)N(CC)CC"}, {"compound_id": 3443554, "pref_name": "(E)-5-(3,4-DIHYDROXYSTYRYL)BENZENE-1,2,3-TRIOL", "inchikey": "NHDCJIRSEKZXEL-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O5/c15-10-4-3-8(5-11(10)16)1-2-9-6-12(17)14(19)13(18)7-9/h1-7,15-19H/b2-1+", "smiles": "Oc1ccc(\\C=C\\c2cc(O)c(O)c(O)c2)cc1O"}, {"compound_id": 3436022, "pref_name": "1-(2-METHOXYPHENYL)-4-(((2S)-2-PHENYL-1,3-DIOXOLAN-4-YL)METHYL)PIPERAZINE", "inchikey": "MRKSHNBMDFJXRE-ZYZRXSCRSA-N", "inchi": "InChI=1S/C21H26N2O3/c1-24-20-10-6-5-9-19(20)23-13-11-22(12-14-23)15-18-16-25-21(26-18)17-7-3-2-4-8-17/h2-10,18,21H,11-16H2,1H3/t18?,21-/m0/s1", "smiles": "COc1ccccc1N2CCN(CC3CO[C@@H](O3)c4ccccc4)CC2"}, {"compound_id": 3193962, "pref_name": "BROMISOVALUM", "inchikey": "CMCCHHWTTBEZNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)", "smiles": "CC(C)C(Br)C(=O)NC(N)=O"}, {"compound_id": 3237740, "pref_name": "C18-SAS", "inchikey": "YOXNJPLWSLWLQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O3S/c1-3-5-7-9-10-11-13-15-17-18(22(19,20)21)16-14-12-8-6-4-2/h18H,3-17H2,1-2H3,(H,19,20,21)", "smiles": "O=S(O)(=O)C(CCCCCCC)CCCCCCCCCC"}, {"compound_id": 3236999, "pref_name": "N,N',N'-TRIMETHYLUREA", "inchikey": "COSWCAGTKRUTQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)", "smiles": "CNC(=O)N(C)C"}, {"compound_id": 3219263, "pref_name": "ETHYL 2,4-DICHLOROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "SRJBDGLSCPDXBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2N2O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3", "smiles": "CCOC(=O)c1cnc(Cl)nc1Cl"}, {"compound_id": 3199675, "pref_name": "1,2-DIBROMO-4-(1-HYDROXYL-2-DIBROMOETHYL)CYCLOHEXANE", "inchikey": "HVLYXALUPRXPEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13Br3O/c9-6-2-1-5(3-7(6)10)8(11)4-12/h5-8,12H,1-4H2", "smiles": "OCC(Br)C1CCC(Br)C(Br)C1"}, {"compound_id": 3435971, "pref_name": "4-(3-(4-CHLOROPHENYL)THIOUREIDO)-N-P-TOLYLBENZENESULFONAMIDE", "inchikey": "GVGATYHIHCLKGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClN3O2S2/c1-14-2-6-18(7-3-14)24-28(25,26)19-12-10-17(11-13-19)23-20(27)22-16-8-4-15(21)5-9-16/h2-13,24H,1H3,(H2,22,23,27)", "smiles": "Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)cc1"}, {"compound_id": 3427703, "pref_name": "(S)-2-(BENZOYLTHIO)-3-PHENYLPROPANOIC ACID ", "inchikey": "HEDPYMVCQLZHHF-AWEZNQCLSA-N", "inchi": "InChI=1S/C16H14O3S/c17-15(18)14(11-12-7-3-1-4-8-12)20-16(19)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,18)/t14-/m0/s1", "smiles": "OC(=O)[C@H](Cc1ccccc1)SC(=O)c2ccccc2"}, {"compound_id": 3245784, "pref_name": "ETHYL (3R,4R,5S)-4-ACETAMIDO-5-AZIDO-3-(PENTAN-3-YLOXY)CYCLOHEX-1-ENE-1-CARBOXYLATE", "inchikey": "MPTCBJSPQVJIPZ-RRFJBIMHSA-N", "inchi": "InChI=1S/C16H26N4O4/c1-5-12(6-2)24-14-9-11(16(22)23-7-3)8-13(19-20-17)15(14)18-10(4)21/h9,12-15H,5-8H2,1-4H3,(H,18,21)/t13-,14+,15+/m0/s1", "smiles": "CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@H](C1)N=[N+]=[N-]"}, {"compound_id": 2320408, "pref_name": "IODIPAMIDE", "inchikey": "FFINMCNLQNTKLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)", "smiles": "O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I"}, {"compound_id": 3441116, "pref_name": "12-METHANESULFONYL-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "MGVZJTWQEGSONK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3S/c1-13-7-10(9-5-3-4-6-11(9)20-13)17(21(2,18)19)12(16-13)15-8-14/h3-6,10H,7H2,1-2H3,(H,15,16)", "smiles": "CC12CC(N(\\C(=N\\C#N)\\N1)S(=O)(=O)C)c3ccccc3O2"}, {"compound_id": 2126368, "pref_name": "CYPROTERONE ACETATE", "inchikey": "UWFYSQMTEOIJJG-FDTZYFLXSA-N", "inchi": "InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1", "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3452450, "pref_name": "1-(1-BUTYL-6-METHOXY-1HBENZO[D]IMIDAZOL-2-YL)-NAPHTHALEN-2-OL", "inchikey": "ZCXVPJBGLYXGMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O2/c1-3-4-13-24-19-14-16(26-2)10-11-18(19)23-22(24)21-17-8-6-5-7-15(17)9-12-20(21)25/h5-12,14,25H,3-4,13H2,1-2H3", "smiles": "CCCCn1c(nc2ccc(OC)cc12)c3c(O)ccc4ccccc34"}, {"compound_id": 3231731, "pref_name": "6,10,10-TRIMETHYL-2-METHYLIDENEBICYCLO[7.2.0]UNDECAN-4-ONE (BUDDLEDIN E)", "inchikey": "XIFNHTVOUZHUCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-10-5-6-14-13(9-15(14,3)4)11(2)8-12(16)7-10/h10,13-14H,2,5-9H2,1,3-4H3", "smiles": "CC1CCC2C(CC2(C)C)C(=C)CC(=O)C1"}, {"compound_id": 3203976, "pref_name": "LIBENZAPRIL", "inchikey": "AXTCRUUITQKBAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)", "smiles": "NCCCCC(NC1CCc2ccccc2N(CC(O)=O)C1=O)C(O)=O"}, {"compound_id": 3223269, "pref_name": "3,3,3-TRICHLOROLACTIC ACID", "inchikey": "PBXLMODGBAXKQR-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3Cl3O3/c4-3(5,6)1(7)2(8)9/h1,7H,(H,8,9)", "smiles": "O=C(O)C(O)C(Cl)(Cl)Cl"}, {"compound_id": 3210670, "pref_name": "1-PROPENE", "inchikey": "QQONPFPTGQHPMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3", "smiles": "CC=C"}, {"compound_id": 3233796, "pref_name": "CIS-2-BROMOVINYL ETHYL ETHER", "inchikey": "BCFCTTHZFYZOHT-ONEGZZNKSA-N", "inchi": "InChI=1/C4H7BrO/c1-2-6-4-3-5/h3-4H,2H2,1H3", "smiles": "BrC=COCC"}, {"compound_id": 3242312, "pref_name": "46-HYDROXY-SIROLIMUS", "inchikey": "OEGQYPSSHFUXKW-JYIPRCQDSA-N", "inchi": "InChI=1S/C51H79NO14/c1-30-15-11-10-12-16-31(2)42(62-7)27-38-20-18-35(6)51(61,66-38)48(58)49(59)52-22-14-13-17-39(52)50(60)65-43(33(4)25-36-19-21-40(54)44(26-36)63-8)28-41(55)32(3)24-34(5)45(56)47(64-9)46(57)37(23-30)29-53/h10-12,15-16,24,30,32-33,35-40,42-45,47,53-54,56,61H,13-14,17-23,25-29H2,1-9H3/b12-10+,15-11-,31-16+,34-24-/t30-,32+,33+,35+,36-,37-,38-,39-,40+,42+,43-,44+,45+,47+,51+/m0/s1", "smiles": "C[C@H]1/C=CC=CC=C(/C)[C@@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@H]([C@H](C(=O)[C@@H](C1)CO)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)(O)O2)OC"}, {"compound_id": 3220109, "pref_name": "BENZENESULFONIC ACID, 3,5-DIAMINO-4-CHLORO-", "inchikey": "PIJNMVNHBRSTEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2O3S/c7-6-4(8)1-3(2-5(6)9)13(10,11)12/h1-2H,8-9H2,(H,10,11,12)", "smiles": "Nc1cc(cc(N)c1Cl)S(=O)(=O)O"}, {"compound_id": 3206584, "pref_name": "METHYL N-[4-(2,2-DICYANOVINYL)-M-TOLYL]-N-PHENETHYL-\u00df-ALANINATE", "inchikey": "CKVFZBMKRBUULD-UHFFFAOYSA-N", "inchi": "InChI=1/C23H23N3O2/c1-18-14-22(9-8-21(18)15-20(16-24)17-25)26(13-11-23(27)28-2)12-10-19-6-4-3-5-7-19/h3-9,14-15H,10-13H2,1-2H3", "smiles": "N#CC(C#N)=CC1=CC=C(C=C1C)N(CCC(=O)OC)CCC=2C=CC=CC2"}, {"compound_id": 3195097, "pref_name": "TRIS ( 4-CHLOROPHENYL ) METHANE", "inchikey": "WAGIESWOTQOLJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,19H", "smiles": "Clc1ccc(cc1)C(c2ccc(Cl)cc2)c3ccc(Cl)cc3"}, {"compound_id": 3193332, "pref_name": "ISOBUTYL 3-PHENYLACRYLATE", "inchikey": "IQZUZPKOFSOVET-CMDGGOBGSA-N", "inchi": "InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+", "smiles": "CC(C)COC(=O)C=Cc1ccccc1"}, {"compound_id": 3256090, "pref_name": "((PERFLUOROHEXADECYL)METHYL)OXIRANE", "inchikey": "RKMNPJDKZVNTFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H5F33O/c20-4(21,1-3-2-53-3)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)18(48,49)19(50,51)52/h3H,1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1"}, {"compound_id": 3216044, "pref_name": "PROTHIOFOS", "inchikey": "FITIWKDOCAUBQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3", "smiles": "CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3240475, "pref_name": "SIAFLUOFEN", "inchikey": "HPYNBECUCCGGPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3", "smiles": "CCOC1=CC=C(C=C1)[Si](C)(C)CCCC1=CC(OC2=CC=CC=C2)=C(F)C=C1"}, {"compound_id": 3204041, "pref_name": "(2E,6Z)-DODECA-2,6-DIENOIC ACID", "inchikey": "RFHKVLKBWQIQDY-JFEAUALZSA-N", "inchi": "InChI=1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,10-11H,2-5,8-9H2,1H3,(H,13,14)", "smiles": "O=C(O)C=CCCC=CCCCCC"}, {"compound_id": 3431692, "pref_name": "4-(6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZIN-3-YL)ANILINE", "inchikey": "SFEQDSLGRTWLNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N6/c16-12-3-1-10(2-4-12)14-7-18-15-8-17-13(9-21(14)15)11-5-19-20-6-11/h1-9H,16H2,(H,19,20)", "smiles": "Nc1ccc(cc1)c2cnc3cnc(cn23)c4cn[nH]c4"}, {"compound_id": 3219724, "pref_name": "(1R-EXO)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-AMINE HYDROCHLORIDE", "inchikey": "XVVITZVHMWAHIG-NDYRHZEOSA-N", "inchi": "InChI=1/C10H19N.ClH/c1-9(2)7-4-5-10(9,3)8(11)6-7;/h7-8H,4-6,11H2,1-3H3;1H", "smiles": "Cl.CC1(C)[C@@H]2CC[C@@]1(C)[C@H](N)C2"}, {"compound_id": 3436256, "pref_name": "4-(3-DIETHYLAMINO-PHENOXYMETHYL)-6-CHLORO-COUMARIN", "inchikey": "AZPCVLLOBSAKNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClNO3/c1-3-22(4-2)16-6-5-7-17(12-16)24-13-14-10-20(23)25-19-9-8-15(21)11-18(14)19/h5-12H,3-4,13H2,1-2H3", "smiles": "CCN(CC)c1cccc(OCC2=CC(=O)Oc3ccc(Cl)cc23)c1"}, {"compound_id": 3236951, "pref_name": "2-AMINO-2-CYANOACETAMIDE", "inchikey": "JRWAUKYINYWSTA-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5N3O/c4-1-2(5)3(6)7/h2H,5H2,(H2,6,7)", "smiles": "N#CC(N)C(=O)N"}, {"compound_id": 3218168, "pref_name": "4,4'-BIPHENYLDICARBOXALDEHYDE", "inchikey": "FEHLIYXNTWAEBQ-UHFFFAOYSA-N", "smiles": "O=CC1=CC=C(C2=CC=C(C=O)C=C2)C=C1"}, {"compound_id": 3432469, "pref_name": "5,7-DICHLORO-2-HYDRAZINYL-1,3-BENZOXAZOLE", "inchikey": "DBFYPNBJOYPFMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2N3O/c8-3-1-4(9)6-5(2-3)11-7(12-10)13-6/h1-2H,10H2,(H,11,12)", "smiles": "NNc1oc2c(Cl)cc(Cl)cc2n1"}, {"compound_id": 3459295, "pref_name": "4,6-BIS(4-FLUOROPHENYL)-1,2,4,5-TETRAHYDRO-3H-INDAZOL-3-ONE", "inchikey": "QSTVAPGHPGBYLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F2N2O/c20-14-5-1-11(2-6-14)13-9-16(12-3-7-15(21)8-4-12)18-17(10-13)22-23-19(18)24/h1-8,10,16H,9H2,(H2,22,23,24)", "smiles": "Fc1ccc(cc1)C2CC(=CC3=C2C(=O)NN3)c4ccc(F)cc4"}, {"compound_id": 3457483, "pref_name": "(5S,7S,9R)-5-(HYDROXYMETHYL)-9-METHYL-14-METHYLIDENETETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECANE-5,7-DIOL", "inchikey": "LKOWFJUNMDOBFF-HNTIVOJMSA-N", "inchi": "InChI=1S/C19H30O3/c1-12-7-18-6-5-16-17(2,15(18)4-3-13(12)8-18)9-14(21)10-19(16,22)11-20/h13-16,20-22H,1,3-11H2,2H3/t13?,14-,15?,16?,17+,18?,19+/m0/s1", "smiles": "C[C@]12C[C@H](O)C[C@@](O)(CO)C1CCC34CC(CCC23)C(=C)C4"}, {"compound_id": 3223150, "pref_name": "6-BROMOHEXAN-2-ONE", "inchikey": "CZGOECYPTLSLNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11BrO/c1-6(8)4-2-3-5-7/h2-5H2,1H3", "smiles": "CC(=O)CCCCBr"}, {"compound_id": 2324115, "pref_name": "TRAMETINIB DIMETHYL SULFOXIDE", "inchikey": "OQUFJVRYDFIQBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23FIN5O4.C2H6OS/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34;1-4(2)3/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34);1-2H3", "smiles": "CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.C[S+](C)[O-]"}, {"compound_id": 3261468, "pref_name": "CYCLOHEXANOL, 2-METHYL-5-(1-METHYLETHENYL)-", "inchikey": "KRCZYMFUWVJCLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3", "smiles": "CC1CCC(CC1O)C(C)=C"}, {"compound_id": 3447576, "pref_name": "(E)-ETHYL 3-[(R)-1-PHENYLETHYLAMINO]-3-(4-NITROPHENYLAMINO)-2-CYANOACRYLATE", "inchikey": "BSRMWUGJATZJDM-IWHJNQCMSA-N", "inchi": "InChI=1S/C20H20N4O4/c1-3-28-20(25)18(13-21)19(22-14(2)15-7-5-4-6-8-15)23-16-9-11-17(12-10-16)24(26)27/h4-12,14,22-23H,3H2,1-2H3/b19-18+/t14-/m1/s1", "smiles": "CCOC(=O)\\C(=C(/N[C@H](C)c1ccccc1)\\Nc2ccc(cc2)[N+](=O)[O-])\\C#N"}, {"compound_id": 3222795, "pref_name": "AMINES, TALLOW, 6+1 EO (R=H)", "inchikey": "VBISRVBBZWWNJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H31NO7/c16-3-1-15-2-5-18-7-9-20-11-13-22-14-12-21-10-8-19-6-4-17/h15-17H,1-14H2", "smiles": "OCCNCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3256601, "pref_name": "LEAD SULFOCHROMATE YELLOW", "inchikey": "KUAYCHYPUWBYFY-UHFFFAOYSA-L", "inchi": "InChI=1S/Cr.H2O4S.4O.2Pb.4H/c;1-5(2,3)4;;;;;;;;;;/h;(H2,1,2,3,4);;;;;;;;;;/q;;;;2*-1;2*+2;;;;/p-2", "smiles": "[PbH2++].[PbH2++].[O-]S([O-])(=O)=O.[O-][Cr]([O-])(=O)=O"}, {"compound_id": 3213202, "pref_name": "2,6-DIBROMO-P-TOLUIDINE", "inchikey": "ATDIROHVRVQMRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Br2N/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3", "smiles": "Cc1cc(Br)c(N)c(Br)c1"}, {"compound_id": 3203858, "pref_name": "5-ISOXAZOLAMINE, 3-(1-ETHYL-1-METHYLPROPYL)-", "inchikey": "DFDAEJDUOXMUQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2O/c1-4-9(3,5-2)7-6-8(10)12-11-7/h6H,4-5,10H2,1-3H3", "smiles": "CCC(C)(CC)c1cc(N)on1"}, {"compound_id": 3260149, "pref_name": "HEXASODIUM 2,2'-[VINYLENEBIS[(3-SULPHONATO-4,1-PHENYLENE)IMINO(6-PHENOXY-1,3,5-TRIAZINE-4,2-DIYL)IMINO]]BIS(BENZENE-1,4-DISULPHONATE)", "inchikey": "OPRWRFBSPWVUMA-UHFFFAOYSA-H", "inchi": "InChI=1/C44H34N10O20S6.6Na/c55-75(56,57)31-17-19-35(77(61,62)63)33(23-31)47-41-49-39(51-43(53-41)73-29-7-3-1-4-8-29)45-27-15-13-25(37(21-27)79(67,68)69)11-12-26-14-16-28(22-38(26)80(70,71)72)46-40-50-42(54-44(52-40)74-30-9-5-2-6-10-30)48-34-24-32(76(58,59)60)18-20-36(34)78(64,65)66;;;;;;/h1-24H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;;;/q;6*+1/p-6/rC44H28N10Na6O20S6/c55-75-81(61,62)31-17-19-35(83(65,66)77-57)33(23-31)47-41-49-39(51-43(53-41)73-29-7-3-1-4-8-29)45-27-15-13-25(37(21-27)85(69,70)79-59)11-12-26-14-16-28(22-38(26)86(71,72)80-60)46-40-50-42(54-44(52-40)74-30-9-5-2-6-10-30)48-34-24-32(82(63,64)76-56)18-20-36(34)84(67,68)78-58/h1-24H,(H2,45,47,49,51,53)(H2,46,48,50,52,54)", "smiles": "[Na]OS(=O)(=O)c1ccc(c(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6cc(ccc6S(=O)(=O)O[Na])S(=O)(=O)O[Na])nc(Oc7ccccc7)n5)cc4S(=O)(=O)O[Na])c(c3)S(=O)(=O)O[Na])nc(Oc8ccccc8)n2)c1)S(=O)(=O)O[Na]"}, {"compound_id": 3201720, "pref_name": "OCTYL CINNAMATE", "inchikey": "VIKVSUVYUVJHOA-BUHFOSPRSA-N", "inchi": "InChI=1/C17H24O2/c1-2-3-4-5-6-10-15-19-17(18)14-13-16-11-8-7-9-12-16/h7-9,11-14H,2-6,10,15H2,1H3", "smiles": "O=C(OCCCCCCCC)C=CC=1C=CC=CC1"}, {"compound_id": 3451035, "pref_name": "2-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(PYRIDIN-4-YL)-1,3,4-THIADIAZOLE", "inchikey": "DZFNDOHXVAKTJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N5S2/c1-2-4-12-11(3-1)17-13(18-12)9-21-15-20-19-14(22-15)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)", "smiles": "C(Sc1nnc(s1)c2ccncc2)c3nc4ccccc4[nH]3"}, {"compound_id": 3235591, "pref_name": "GRAMICIDIN S", "inchikey": "IUAYMJGZBVDSGL-XNNAEKOYSA-N", "inchi": 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3-(FURAN-2-YLAMINO)-3-((5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "FBDFLHMNJFEKTN-QAUHBGABSA-N", "inchi": "InChI=1S/C17H25NO7/c1-5-21-12(19)9-10(18-11-7-6-8-22-11)13-14(20-4)15-16(23-13)25-17(2,3)24-15/h6-8,10,13-16,18H,5,9H2,1-4H3/t10?,13-,14+,15-,16-/m1/s1", "smiles": "CCOC(=O)CC(Nc1occc1)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC"}, {"compound_id": 3453530, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-NEOPENTYLBENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UWAGZXJPGCPYGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN3O/c1-6-15-16(20)17(23(5)22-15)18(24)21-12-14-9-7-13(8-10-14)11-19(2,3)4/h7-10H,6,11-12H2,1-5H3,(H,21,24)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(CC(C)(C)C)cc2)c1Cl"}, {"compound_id": 2125421, "pref_name": "TERBUTALINE SULFATE", "inchikey": "KFVSLSTULZVNPG-UHFFFAOYSA-N", "inchi": "InChI=1S/2C12H19NO3.H2O4S/c2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)", "smiles": 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"inchikey": "SGEWCQFRYRRZDC-VPRICQMDSA-N", "inchi": "InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1", "smiles": "C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O"}, {"compound_id": 3198076, "pref_name": "PHARMAGSID_48511", "inchikey": "DJNZZLZKAXGMMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)", "smiles": "CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC"}, {"compound_id": 2128081, "pref_name": "ROLOFYLLINE", "inchikey": "PJBFVWGQFLYWCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)", "smiles": "CCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCC)c1=O"}, {"compound_id": 3251790, "pref_name": "(2,2-BIS(1-METHYLETHOXY)ETHYL)BENZENE", "inchikey": "ITNRYYFLWPMNLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-11(2)15-14(16-12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3", "smiles": "CC(C)OC(Cc1ccccc1)OC(C)C"}, {"compound_id": 3428423, "pref_name": "TERT-BUTYL 4'-((1-(2-BROMO-5-(BUTYLCARBAMOYL)PHENYL)-5-OXO-3-PROPYL-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "CWWVFQMJNYJQKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H39BrFN5O6S/c1-6-8-18-37-31(42)23-16-17-26(35)28(20-23)41-33(44)40(30(38-41)11-7-2)21-24-15-14-22(19-27(24)36)25-12-9-10-13-29(25)48(45,46)39-32(43)47-34(3,4)5/h9-10,12-17,19-20H,6-8,11,18,21H2,1-5H3,(H,37,42)(H,39,43)", "smiles": "CCCCNC(=O)c1ccc(Br)c(c1)N2N=C(CCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O"}, {"compound_id": 3435234, "pref_name": "ETHYL 1-(3-CHLOROPYRIDIN-2-YL)-5-(2-(ISOPROPYLCARBAMOYL)-6-METHYLPHENYLCARBAMOYL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "WCZJNGKVKLPJGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24ClN5O4/c1-5-33-23(32)17-12-18(29(28-17)20-16(24)10-7-11-25-20)22(31)27-19-14(4)8-6-9-15(19)21(30)26-13(2)3/h6-13H,5H2,1-4H3,(H,26,30)(H,27,31)", "smiles": "CCOC(=O)c1cc(C(=O)Nc2c(C)cccc2C(=O)NC(C)C)n(n1)c3ncccc3Cl"}, {"compound_id": 3202202, "pref_name": "NIAPRAZINE", "inchikey": "RSKQGBFMNPDPLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)", "smiles": "CC(CCN1CCN(CC1)c1ccc(F)cc1)N=C(O)c1cccnc1"}, {"compound_id": 3197088, "pref_name": "6-(1,1-DIMETHYLETHYL)-1,2,3,4-TETRAHYDRO-2-NAPHTHOL", "inchikey": "LLLRKSFANNQEDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O/c1-14(2,3)12-6-4-11-9-13(15)7-5-10(11)8-12/h4,6,8,13,15H,5,7,9H2,1-3H3", "smiles": "OC1CC2=CC=C(C=C2CC1)C(C)(C)C"}, {"compound_id": 3234761, "pref_name": "BORIC ACID (HBO2), MANGANESE(2+) SALT", "inchikey": "RZTUFFQPZSXZEM-UHFFFAOYSA-N", "inchi": "InChI=1S/2BO2.Mn/c2*2-1-3;/q2*-1;+2", "smiles": "[Mn++].[O-]B=O.[O-]B=O"}, {"compound_id": 3254582, "pref_name": "SODIUM (S)-LACTATE", "inchikey": "NGSFWBMYFKHRBD-DKWTVANSSA-M", "inchi": "InChI=1/C3H6O3.Na/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1", "smiles": "[Na+].C[C@H](O)C(=O)[O-]"}, {"compound_id": 3449864, "pref_name": "(+)-(R)-ETHYL 4-(3-(1-PHENYLETHYL)UREIDO)BENZOATE ", "inchikey": "BMKFJVDNUJETGX-CYBMUJFWSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-3-23-17(21)15-9-11-16(12-10-15)20-18(22)19-13(2)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H2,19,20,22)/t13-/m1/s1", "smiles": "CCOC(=O)c1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1"}, {"compound_id": 3436578, "pref_name": "(E)-2-(3-HYDROXY-1,4-DIOXO-1,4-DIHYDRONAPHTHALENE-2-YL)VINYL ACETATE", "inchikey": "HOEFSTBTWZJDES-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O5/c1-2-19-11(15)7-10-12(16)8-5-3-4-6-9(8)13(17)14(10)18/h2-6,18H,1,7H2", "smiles": "OC1=C(CC(=O)OC=C)C(=O)c2ccccc2C1=O"}, {"compound_id": 3241632, "pref_name": "6-[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLOXAN-2-YL]OXY-14-ETHYL-9,12,13-TRIHYDROXY-7-METHOXY-4-(4-METHOXY-4,6-DIMETHYL-5-OXOOXAN-2-YL)OXY-3,5,7,9,11,13-HEXAMETHYL-OXACYCLOTETRADECANE-2,10-DIONE  (CLARITHROMYCIN MET 6 -761)", "inchikey": "KWVLKNFJQWPIIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H67NO14/c1-15-25-38(10,46)30(42)22(5)29(41)35(7,45)18-37(9,48-14)32(53-34-27(40)24(39(11)12)16-19(2)49-34)20(3)28(21(4)33(44)51-25)52-26-17-36(8,47-13)31(43)23(6)50-26/h19-28,30,32,34,40,42,45-46H,15-18H2,1-14H3", "smiles": "O(C3OC(C)CC(C3O)N(C)C)C1C(CC(C)(O)C(C(C)C(C(C(CC)OC(C(C)C(C1C)OC2OC(C)C(C(C2)(C)OC)=O)=O)(C)O)O)=O)(C)OC"}, {"compound_id": 3221158, "pref_name": "DISODIUM 8-[(4-ACETAMIDOPHENYL)AZO]-5-[(4-AMINO-6-SULPHONATONAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "UGMFAJDJOJGUHE-UHFFFAOYSA-L", "inchi": "InChI=1/C28H22N6O7S2.2Na/c1-16(35)30-17-2-4-18(5-3-17)31-32-28-13-12-27(22-9-7-20(15-24(22)28)43(39,40)41)34-33-26-11-10-25(29)23-14-19(42(36,37)38)6-8-21(23)26;;/h2-15H,29H2,1H3,(H,30,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N)C=4C=C(C=CC34)S(=O)(=O)[O-])C=5C=CC(=CC25)S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3211403, "pref_name": "MOFLOVERINE", "inchikey": "WXVNRHANVFMGDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO6/c1-19-12-10-13(20-2)15(14(11-12)21-3)16(18)23-9-6-17-4-7-22-8-5-17/h10-11H,4-9H2,1-3H3", "smiles": "COc1cc(OC)c(C(=O)OCCN2CCOCC2)c(OC)c1"}, {"compound_id": 3261204, "pref_name": "1H-BENZIMIDAZOLE, 5,6-DICHLORO-1-ETHYL-2-METHYL-", "inchikey": "IVVLMQPTQOLYDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Cl2N2/c1-3-14-6(2)13-9-4-7(11)8(12)5-10(9)14/h4-5H,3H2,1-2H3", "smiles": "CCn1c(C)nc2c1cc(Cl)c(Cl)c2"}, {"compound_id": 3224331, "pref_name": "2,6-DI-TERT-BUTYL-4-SEC-BUTYLPHENOL", "inchikey": "BFZOTKYPSZSDEV-UHFFFAOYSA-N", "smiles": "OC1=C(C(C)(C)C)C=C(C(C)CC)C=C1C(C)(C)C"}, {"compound_id": 3448351, "pref_name": "3,3-DIOXO-8-(2,4,6-TRIMETHYL-PHENYL)-TETRAHYDRO-3LAMBDA(6)-PYRAZOLO[1,2-D][1,4,5]THIADIAZEPINE-7,9-DIONE", "inchikey": "FMLMKFHPHGITMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O4S/c1-10-8-11(2)13(12(3)9-10)14-15(19)17-4-6-23(21,22)7-5-18(17)16(14)20/h8-9,14H,4-7H2,1-3H3", "smiles": "Cc1cc(C)c(C2C(=O)N3CCS(=O)(=O)CCN3C2=O)c(C)c1"}, {"compound_id": 3217187, "pref_name": "(1S-ENDO)-BORNYL BUTYRATE", "inchikey": "VIPNQHBVIDJXJE-QIMFLAQGSA-N", "inchi": "InChI=1S/C14H24O2/c1-5-6-12(15)16-11-9-10-7-8-14(11,4)13(10,2)3/h10-11H,5-9H2,1-4H3/t10-,11+,14+/m1/s1", "smiles": "CCCC(=O)OC1CC2CCC1(C)C2(C)C"}, {"compound_id": 3205988, "pref_name": "COLCHICEINE", "inchikey": "PRGILOMAMBLWNG-HNNXBMFYSA-N", "inchi": "InChI=1/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)", "smiles": "O=C1C=C2C(=CC=C1O)C3=C(OC)C(OC)=C(OC)C=C3CCC2NC(=O)C"}, {"compound_id": 3216593, "pref_name": "ETHYL 3-OXODODECANOATE", "inchikey": "GUIDAPPCHUNALD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O3/c1-3-5-6-7-8-9-10-11-13(15)12-14(16)17-4-2/h3-12H2,1-2H3", "smiles": "O=C(OCC)CC(=O)CCCCCCCCC"}, {"compound_id": 3257504, "pref_name": "BENZYLBIS(2-HYDROXYPROPYL)OCTADECENYLAMMONIUM CHLORIDE", "inchikey": "DDYHZEVGSWCEFC-UHFFFAOYSA-M", "inchi": "InChI=1/C31H56NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(26-29(2)33,27-30(3)34)28-31-23-20-19-21-24-31;/h19-25,29-30,33-34H,4-18,26-28H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].OC(C)C[N+](C=CCCCCCCCCCCCCCCCC)(CC=1C=CC=CC1)CC(O)C"}, {"compound_id": 3451695, "pref_name": "2-(2-MERCAPTOQUINOLIN-3-YL)-3-M-TOLYLTHIAZOLIDIN-4-ONE", "inchikey": "UCLVADYXNABGNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2OS2/c1-12-5-4-7-14(9-12)21-17(22)11-24-19(21)15-10-13-6-2-3-8-16(13)20-18(15)23/h2-10,19H,11H2,1H3,(H,20,23)", "smiles": "Cc1cccc(c1)N2C(SCC2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3257028, "pref_name": "(S)-METHYLENEDIOXYETHYLAMPHETAMINE", "inchikey": "PVXVWWANJIWJOO-VIFPVBQESA-N", "inchi": "InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3/t9-/m0/s1", "smiles": "CCN[C@@H](C)Cc1ccc2c(c1)OCO2"}, {"compound_id": 3453092, "pref_name": "4-(3-BROMOPHENYL)-2-(2-(M-TOLYLOXYMETHYL)PHENYL)THIAZOLE", "inchikey": "PFLUUNCUBSXZPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18BrNOS/c1-16-6-4-10-20(12-16)26-14-18-7-2-3-11-21(18)23-25-22(15-27-23)17-8-5-9-19(24)13-17/h2-13,15H,14H2,1H3", "smiles": "Cc1cccc(OCc2ccccc2c3nc(cs3)c4cccc(Br)c4)c1"}, {"compound_id": 3238089, "pref_name": "3-(3-BUTENYL)-2,4,4-TRIMETHYLCYCLOHEX-2-EN-1-ONE", "inchikey": "CZQIKCBGQZBANA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h5H,1,6-9H2,2-4H3", "smiles": "CC1=C(CCC=C)C(C)(C)CCC1=O"}, {"compound_id": 3458627, "pref_name": "5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "BQUJNVZYKBKKRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F2N3S/c17-11-7-4-8-12(18)15(11)14-9-13(20-21(14)16(19)22)10-5-2-1-3-6-10/h1-8,14H,9H2,(H2,19,22)", "smiles": "NC(=S)N1N=C(CC1c2c(F)cccc2F)c3ccccc3"}, {"compound_id": 3427510, "pref_name": "AURAPTENE", "inchikey": "RSDDHGSKLOSQFK-RVDMUPIBSA-N", "inchi": "InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+", "smiles": "CC(=CCC\\C(=C\\COc1ccc2C=CC(=O)Oc2c1)\\C)C"}, {"compound_id": 3235655, "pref_name": "OSANETANT", "inchikey": "DZOJBGLFWINFBF-UMSFTDKQSA-N", "inchi": "InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1", "smiles": "CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1"}, {"compound_id": 3252325, "pref_name": "2-METHYL-4,6-BIS[(OCTYLTHIO)METHYL]PHENOL", "inchikey": "GAODDBNJCKQQDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3", "smiles": "CCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCC)c1"}, {"compound_id": 3449830, "pref_name": "(R)-1-(2-TERT-BUTYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "LTDYYCSUXHTYKM-CQSZACIVSA-N", "inchi": "InChI=1S/C19H24N2O/c1-14(15-10-6-5-7-11-15)20-18(22)21-17-13-9-8-12-16(17)19(2,3)4/h5-14H,1-4H3,(H2,20,21,22)/t14-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccccc1C(C)(C)C)c2ccccc2"}, {"compound_id": 3247546, "pref_name": "3-FURANCARBOXYLIC ACID, 5-(PHENYLMETHYL)-, 2-HYDROXYETHYL ESTER", "inchikey": "KMKHHIPWSMEPRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O4/c15-6-7-17-14(16)12-9-13(18-10-12)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2", "smiles": "OCCOC(=O)c1coc(Cc2ccccc2)c1"}, {"compound_id": 3203665, "pref_name": "PIPROCURARIUM IODIDE", "inchikey": "RFWPUUOBQMRONB-UHFFFAOYSA-L", "inchi": "InChI=1/C23H40N2O3.2HI/c1-5-24(3,6-2)17-18-27-19-20-28-23(26)22(21-13-9-7-10-14-21)25(4)15-11-8-12-16-25;;/h7,9-10,13-14,22H,5-6,8,11-12,15-20H2,1-4H3;2*1H/q+2;;/p-2", "smiles": "[I-].[I-].O=C(OCCOCC[N+](C)(CC)CC)C(C=1C=CC=CC1)[N+]2(C)CCCCC2"}, {"compound_id": 3458581, "pref_name": "6-(3,5-DIMETHYLPHENYLTHIO)-1-ETHOXY-5-ETHYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "FEIRMQKAKWAAFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3S/c1-5-13-14(19)17-16(20)18(21-6-2)15(13)22-12-8-10(3)7-11(4)9-12/h7-9H,5-6H2,1-4H3,(H,17,19,20)", "smiles": "CCON1C(=O)NC(=O)C(=C1Sc2cc(C)cc(C)c2)CC"}, {"compound_id": 3439996, "pref_name": "N-[4-(4-BROMO-BENZYLOXY)-PHENYL]-4-METHYLBENZENESULFONAMIDE", "inchikey": "PIGXWLPTUPTMDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18BrNO3S/c1-15-2-12-20(13-3-15)26(23,24)22-18-8-10-19(11-9-18)25-14-16-4-6-17(21)7-5-16/h2-13,22H,14H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(OCc3ccc(Br)cc3)cc2"}, {"compound_id": 3208872, "pref_name": "GALACTONIC ACID", "inchikey": "RGHNJXZEOKUKBD-MGCNEYSASA-N", "inchi": "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1", "smiles": "C(C(C(C(C(C(=O)O)O)O)O)O)O"}, {"compound_id": 3459249, "pref_name": "7-(4-METHOXYPHENYL)-8,9-DIPHENYL-7H-PYRROLO[3,2-E]TETRAZOLO[1,5-C]PYRIMIDINE", "inchikey": "RAEZGOIFZLNUMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N6O/c1-32-20-14-12-19(13-15-20)31-23(18-10-6-3-7-11-18)21(17-8-4-2-5-9-17)22-24(31)26-16-30-25(22)27-28-29-30/h2-16,22,24H,1H3", "smiles": "COc1ccc(cc1)N2C3N=Cn4nnnc4C3C(=C2c5ccccc5)c6ccccc6"}, {"compound_id": 3438662, "pref_name": "4-(4-CHLOROPHENYL)-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE", "inchikey": "ULDRDGNAEXAEEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNOS/c16-12-5-7-13(8-6-12)17-9-11-3-1-2-4-14(11)18-10-15(17)19/h1-8H,9-10H2", "smiles": "Clc1ccc(cc1)N2Cc3ccccc3OCC2=S"}, {"compound_id": 3252607, "pref_name": "[3S-(3A,5A,8A)]-1-METHYL-1-(1,2,3,4,5,6,7,8-OCTAHYDRO-3,8-DIMETHYLAZULEN-5-YL)ETHYL BUTYRATE", "inchikey": "FZRQHSNXHSRRMX-SOUVJXGZSA-N", "inchi": "InChI=1S/C19H32O2/c1-6-7-18(20)21-19(4,5)15-10-8-13(2)16-11-9-14(3)17(16)12-15/h13-15H,6-12H2,1-5H3/t13-,14-,15+/m0/s1", "smiles": "CCCC(=O)OC(C)(C)[C@@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2"}, {"compound_id": 3433210, "pref_name": "O,O-DIMETHYL ALPHA-(5-METHYL-2-CHLOROPHENOXYACETOXY)-3-NITROBENZYLPHOSPHONATE", "inchikey": "BPZNQKCEYWMVKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClNO8P/c1-12-7-8-15(19)16(9-12)27-11-17(21)28-18(29(24,25-2)26-3)13-5-4-6-14(10-13)20(22)23/h4-10,18H,11H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cc(C)ccc1Cl)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 2125128, "pref_name": "RANOLAZINE", "inchikey": "XKLMZUWKNUAPSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)", "smiles": "COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1"}, {"compound_id": 3202816, "pref_name": "TETRASODIUM NAPHTHALENE-1,3,5,7-TETRASULPHONATE", "inchikey": "LLRBXZUIOCTLSN-UHFFFAOYSA-J", "inchi": "InChI=1/C10H8O12S4.4Na/c11-23(12,13)5-1-7-8(10(3-5)26(20,21)22)2-6(24(14,15)16)4-9(7)25(17,18)19;;;;/h1-4H,(H,11,12,13)(H,14,15,16)(H,17,18,19)(H,20,21,22);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=C(C=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3194366, "pref_name": "[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECYL)PHENYL](DIPHENYL)METHANOL", "inchikey": "ONXVYKQEANDRAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H19F17O/c30-21(31,23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)16-15-17-11-13-20(14-12-17)22(47,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,47H,15-16H2", "smiles": "OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3245503, "pref_name": "CHLORO[2-[4-(CHLOROMETHYL)PHENYL]ETHYL]DIMETHYLSILANE", "inchikey": "FPDXRQODEPQHSK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16Cl2Si/c1-14(2,13)8-7-10-3-5-11(9-12)6-4-10/h3-6H,7-9H2,1-2H3", "smiles": "ClCC1=CC=C(C=C1)CC[Si](Cl)(C)C"}, {"compound_id": 3196379, "pref_name": "POTASSIUM 1-(\u00df-D-GLUCOPYRANOSYLTHIO)BUT-3-ENYLIDENEAMINOOXYSULPHONATE", "inchikey": "QKFAFSGJTMHRRY-XNTWFIRCSA-M", "inchi": "InChI=1/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1", "smiles": "[K+].O=S(=O)([O-])ON=C(SC1OC(CO)C(O)C(O)C1O)CC=C"}, {"compound_id": 3232839, "pref_name": "N-ACETYL-N-BUTYLACETAMIDE", "inchikey": "FEOFWXBYTMJIBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO2/c1-4-5-6-9(7(2)10)8(3)11/h4-6H2,1-3H3", "smiles": "CCCCN(C(=O)C)C(=O)C"}, {"compound_id": 3251908, "pref_name": "PROPYLCYCLOHEXANE", "inchikey": "DEDZSLCZHWTGOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18/c1-2-6-9-7-4-3-5-8-9/h9H,2-8H2,1H3", "smiles": "CCCC1CCCCC1"}, {"compound_id": 3252693, "pref_name": "THIOACETALDEHYDE", "inchikey": "XQVYLDFSPBXACS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3", "smiles": "CC1SC(C)SC(C)S1;CC1SC(SC(S1)C)C"}, {"compound_id": 3193844, "pref_name": "3-PHENYLTHIOPHENE", "inchikey": "ZDQZVKVIYAPRON-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8S/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H", "smiles": "s1ccc(c1)c1ccccc1"}, {"compound_id": 3457210, "pref_name": "(2S,3S)-METHYL 2-(3-(2,4-DICHLOROPHENYL)ACRYLAMIDO)-3-METHYLPENTANOATE", "inchikey": "SHDGCTPJOCMNSI-MCCLBDCCSA-N", "inchi": "InChI=1S/C16H19Cl2NO3/c1-4-10(2)15(16(21)22-3)19-14(20)8-6-11-5-7-12(17)9-13(11)18/h5-10,15H,4H2,1-3H3,(H,19,20)/b8-6+/t10-,15-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)\\C=C\\c1ccc(Cl)cc1Cl)C(=O)OC"}, {"compound_id": 3239527, "pref_name": "OCTADECANOIC ACID, LEAD SALT (1:?)", "inchikey": "ONUFRYFLRFLSOM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O2.Pb.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;;/q;+4;;/rC18H36O2.H2Pb/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);1H2/q;+4", "smiles": "[Pb].OC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3253308, "pref_name": "SODIUM 4-[[5-METHOXY-4-[(4-METHOXYPHENYL)AZO]-2-METHYLPHENYL]AZO]BENZENESULPHONATE", "inchikey": "DBSJKTVELUTRJM-UHFFFAOYSA-M", "inchi": "InChI=1/C21H20N4O5S.Na/c1-14-12-20(25-23-15-4-8-17(29-2)9-5-15)21(30-3)13-19(14)24-22-16-6-10-18(11-7-16)31(26,27)28;/h4-13H,1-3H3,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(OC)C(N=NC3=CC=C(OC)C=C3)=CC2C)C=C1"}, {"compound_id": 3243206, "pref_name": "4-[(4-ETHOXYPHENYL)AMINO]-N,N-DIMETHYL-3-NITROBENZENESULPHONAMIDE", "inchikey": "SIFKXZAVMBSRMB-UHFFFAOYSA-N", "inchi": "InChI=1/C16H19N3O5S/c1-4-24-13-7-5-12(6-8-13)17-15-10-9-14(11-16(15)19(20)21)25(22,23)18(2)3/h5-11,17H,4H2,1-3H3", "smiles": "O=[N+]([O-])C1=CC(=CC=C1NC2=CC=C(OCC)C=C2)S(=O)(=O)N(C)C"}, {"compound_id": 3429175, "pref_name": "3-((R)-2-((R)-2-HYDROXY-2-(3-(THIOPHENE-2-SULFONAMIDO)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YL BENZENESULFONATE ", "inchikey": "GCQVZQCNVVPWFA-IBVKSMDESA-N", "inchi": "InChI=1S/C29H29N3O6S3/c1-20(30-19-26(33)21-8-5-9-23(17-21)32-40(34,35)28-14-7-15-39-28)16-22-18-31-29-25(22)12-6-13-27(29)38-41(36,37)24-10-3-2-4-11-24/h2-15,17-18,20,26,30-33H,16,19H2,1H3/t20-,26+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3ccccc3)cccc12)NC[C@H](O)c4cccc(NS(=O)(=O)c5cccs5)c4"}, {"compound_id": 3261985, "pref_name": "2-ANTHRACENECARBONITRILE, 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-4-(PHENYLAMINO)-", "inchikey": "FJMZFDACASWQCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13N3O2/c22-11-12-10-16(24-13-6-2-1-3-7-13)17-18(19(12)23)21(26)15-9-5-4-8-14(15)20(17)25/h1-10,24H,23H2", "smiles": "Nc1c(cc(Nc2ccccc2)c2c1C(=O)c1c(cccc1)C2=O)C#N"}, {"compound_id": 3456564, "pref_name": "N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2,6-DIMETHYLBENZAMIDE", "inchikey": "SLVMSTQNCGGXCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3OS/c1-10-4-3-5-11(2)14(10)15(22)19-17-21-20-16(23-17)12-6-8-13(18)9-7-12/h3-9H,1-2H3,(H,19,21,22)", "smiles": "Cc1cccc(C)c1C(=O)Nc2nnc(s2)c3ccc(Cl)cc3"}, {"compound_id": 3437742, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])QUINOLINE-3-[N-(2-HYDROXY PHENYL METHYLIDINE)]CARBOHYDRAZIDE", "inchikey": "MUJBRDZVVJKZPP-PGGKNCGUSA-N", "inchi": "InChI=1S/C21H15ClN4O3/c1-11-8-17(22)25-15-7-6-13-19(18(11)15)23-10-14(20(13)28)21(29)26-24-9-12-4-2-3-5-16(12)27/h2-10,27H,1H3,(H,23,28)(H,26,29)/b24-9+", "smiles": "Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)N\\N=C\\c4ccccc4O"}, {"compound_id": 3439102, "pref_name": "3-(2,4-DIMETHOXYPHENYL)-N-[(4-METHYLPHENYL)SULFONYL]-4-METHYL-4,5-DIHYDRO-1H-PYRAZOL-1-CARBOXAMIDE", "inchikey": "WYZBHWZMFMQTMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O5S/c1-13-5-8-16(9-6-13)29(25,26)22-20(24)23-12-14(2)19(21-23)17-10-7-15(27-3)11-18(17)28-4/h5-11,14H,12H2,1-4H3,(H,22,24)", "smiles": "COc1ccc(C2=NN(CC2C)C(=O)NS(=O)(=O)c3ccc(C)cc3)c(OC)c1"}, {"compound_id": 3245677, "pref_name": "N-(AMINOIMINOMETHYL)BENZENESULPHONAMIDE", "inchikey": "BRSRNTJGTDYRFT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9N3O2S/c8-7(9)10-13(11,12)6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)", "smiles": "O=S(=O)(NC(=N)N)C=1C=CC=CC1"}, {"compound_id": 3238591, "pref_name": "5,6-DICHLORO-1-ETHYL-2-METHYL-3-(3-SULPHONATOPROPYL)-1H-BENZIMIDAZOLIUM", "inchikey": "QOCUQJWYFQOIQC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18Cl2N2O3S/c1-3-16-9(2)17(5-4-6-21(18,19)20)13-8-11(15)10(14)7-12(13)16/h7-9H,3-6H2,1-2H3,(H,18,19,20)", "smiles": "O=S(=O)([O-])CCCN1C2=CC(Cl)=C(Cl)C=C2[NH+](CC)C1C"}, {"compound_id": 3456807, "pref_name": "5-(4-ISOPROPYL-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "GQQJVXAIMUFBBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18NO2PS/c1-9(2)10-4-6-11(7-5-10)12-8-13-16(17,14-3)15-12/h4-7,9,12H,8H2,1-3H3,(H,13,17)", "smiles": "COP1(=S)NCC(O1)c2ccc(cc2)C(C)C"}, {"compound_id": 3258470, "pref_name": "1,4-DIISOPROPYL-2-METHYLBENZENE", "inchikey": "BRXCOIOOGGCKPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20/c1-9(2)12-6-7-13(10(3)4)11(5)8-12/h6-10H,1-5H3", "smiles": "C1=C(C(=CC=C1C(C)C)C(C)C)C"}, {"compound_id": 3214439, "pref_name": "6-METHYLBENZO[DEF]CHRYSENE", "inchikey": "YFYHJNJCAGHSFA-UHFFFAOYSA-N", "inchi": "InChI=1/C21H14/c1-13-16-7-2-3-8-18(16)19-12-10-15-6-4-5-14-9-11-17(13)21(19)20(14)15/h2-12H,1H3", "smiles": "C=1C=CC2=C(C1)C3=CC=C4C=CC=C5C=CC(C3=C45)=C2C"}, {"compound_id": 3238639, "pref_name": "9,10-ANTHRACENEDIONE, 2,6-DIAMINO-", "inchikey": "WQOWBWVMZPPPGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O2/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6H,15-16H2", "smiles": "Nc1cc2c(cc1)C(=O)c1cc(N)ccc1C2=O"}, {"compound_id": 3457297, "pref_name": "2-TRIFLUOROMETHYL-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "SFLGKGRUGCTIAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F3N5O4S/c1-25-9-7-18-13(26-2)22-11(9)19-12(20-22)21-27(23,24)10-6-4-3-5-8(10)14(15,16)17/h3-7H,1-2H3,(H,20,21)", "smiles": "COc1cnc(OC)n2nc(NS(=O)(=O)c3ccccc3C(F)(F)F)nc12"}, {"compound_id": 3212473, "pref_name": "ASPARTYL-PROLINE", "inchikey": "UKGGPJNBONZZCM-WDSKDSINSA-N", "inchi": "InChI=1S/C9H14N2O5/c10-5(4-7(12)13)8(14)11-3-1-2-6(11)9(15)16/h5-6H,1-4,10H2,(H,12,13)(H,15,16)/t5-,6-/m0/s1", "smiles": "N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O"}, {"compound_id": 3200974, "pref_name": "(2-AMINOPHENYL)METHYL HYDROGEN SULFATE", "inchikey": "XBOBNEOJIDFIIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO4S/c8-7-4-2-1-3-6(7)5-12-13(9,10)11/h1-4H,5,8H2,(H,9,10,11)", "smiles": "c1ccc(c(c1)COS(=O)(=O)O)N"}, {"compound_id": 3224456, "pref_name": "CYCLOHEXYLPROPYL ACETATE", "inchikey": "BEIGMLFXAHJFME-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h11H,2-9H2,1H3", "smiles": "CC(=O)OCCCC1CCCCC1"}, {"compound_id": 3203555, "pref_name": "4-[(2-ETHOXYPHENYL)AZO]-2,4-DIHYDRO-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "LOLWANDOFSMIGV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18N4O2/c1-3-24-16-12-8-7-11-15(16)19-20-17-13(2)21-22(18(17)23)14-9-5-4-6-10-14/h4-12,17H,3H2,1-2H3", "smiles": "O=C1N(N=C(C)C1N=NC=2C=CC=CC2OCC)C=3C=CC=CC3"}, {"compound_id": 3197594, "pref_name": "3,3-DIMETHYLPHTHALIDE", "inchikey": "YFBZUWUJSCLVST-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h3-6H,1-2H3", "smiles": "CC1(C)OC(=O)c2c1cccc2"}, {"compound_id": 3208709, "pref_name": "4-CYANOINDOLE", "inchikey": "CEUFGDDOMXCXFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H", "smiles": "C1=CC(=C2C=CNC2=C1)C#N"}, {"compound_id": 3194816, "pref_name": "2,4,6-TRIPROPYLBENZALDEHYDE", "inchikey": "XLBMUNUEKHFEFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O/c1-4-7-13-10-14(8-5-2)16(12-17)15(11-13)9-6-3/h10-12H,4-9H2,1-3H3", "smiles": "CCCc1cc(CCC)c(C=O)c(CCC)c1"}, {"compound_id": 3242124, "pref_name": "3-BENZYLOXYANILINE", "inchikey": "IGPFOKFDBICQMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10,14H2", "smiles": "Nc1cccc(OCc2ccccc2)c1"}, {"compound_id": 3201380, "pref_name": "OXEPINAC", "inchikey": "PYIHCGFQQSKYBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)", "smiles": "OC(=O)Cc1ccc2C(=O)c3ccccc3COc2c1"}, {"compound_id": 3262108, "pref_name": "METHYL 1-BENZYL-5-OXOPYRROLIDINE-3-CARBOXYLATE", "inchikey": "WTRWSSDZHQOPJI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15NO3/c1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3", "smiles": "O=C(OC)C1CC(=O)N(CC=2C=CC=CC2)C1"}, {"compound_id": 3195694, "pref_name": "1-({[(2,5-DIOXOPYRROLIDIN-1-YL)OXY]CARBONYL}OXY)ETHYL 2-METHYLPROPANOATE", 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"InChI=1S/C20H22ClN3O.2ClH.2H2O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;;;;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);2*1H;2*1H2", "smiles": "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl.O.O"}, {"compound_id": 3244129, "pref_name": "[DHA7]MC\u2010RY", "inchikey": "GEDLVCGECHWHFL-YMOIXCTBSA-N", "inchi": "InChI=1S/C51H70N10O13/c1-27(24-28(2)40(74-7)26-33-12-9-8-10-13-33)15-20-36-29(3)43(64)59-38(49(70)71)21-22-41(63)55-31(5)45(66)56-32(6)46(67)58-37(14-11-23-54-51(52)53)47(68)61-42(50(72)73)30(4)44(65)60-39(48(69)57-36)25-34-16-18-35(62)19-17-34/h8-10,12-13,15-20,24,28-30,32,36-40,42,62H,5,11,14,21-23,25-26H2,1-4,6-7H3,(H,55,63)(H,56,66)(H,57,69)(H,58,67)(H,59,64)(H,60,65)(H,61,68)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,27-24+/t28-,29-,30-,32+,36-,37-,38+,39-,40-,42+/m0/s1", "smiles": "O=C(NC(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CC3=CC=C(O)C=C3)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3235267, "pref_name": "1-METHYL-2-(TRIMETHOXYSILYL)ETHYL METHACRYLATE", "inchikey": "XTVNGRMJOGNDOG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O5Si/c1-8(2)10(11)15-9(3)7-16(12-4,13-5)14-6/h9H,1,7H2,2-6H3", "smiles": "O=C(OC(C)C[Si](OC)(OC)OC)C(=C)C"}, {"compound_id": 3247699, "pref_name": "4-PYRIDOXIC ACID", "inchikey": "HXACOUQIXZGNBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)", "smiles": "CC1=NC=C(C(=C1O)C(=O)O)CO"}, {"compound_id": 3452927, "pref_name": "5-(4-CHLOROPHENYL)-N-PHENYL-2-(4-NITROBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)OXAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "HHRSEAIHRXHYAK-JCMHNJIXSA-N", "inchi": "InChI=1S/C27H19ClN4O5/c1-16-23(25(33)30-20-5-3-2-4-6-20)24(18-9-11-19(28)12-10-18)31-26(34)22(37-27(31)29-16)15-17-7-13-21(14-8-17)32(35)36/h2-15,24H,1H3,(H,30,33)/b22-15-", "smiles": "CC1=C(C(N2C(=N1)O\\C(=C/c3ccc(cc3)[N+](=O)[O-])\\C2=O)c4ccc(Cl)cc4)C(=O)Nc5ccccc5"}, {"compound_id": 3449511, "pref_name": "4-(4-BUTYLPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "PWFXAVUXGZSBMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19F2NO/c1-2-3-5-13-8-10-14(11-9-13)17-12-23-19(22-17)18-15(20)6-4-7-16(18)21/h4,6-11,17H,2-3,5,12H2,1H3", "smiles": "CCCCc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3437807, "pref_name": "DICYCLOHEXYL-1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "ONQSYVHDDGNKBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40N4O4S/c1-20-26(29(36)38-23-15-9-5-10-16-23)28(27(21(2)33-20)30(37)39-24-17-11-6-12-18-24)25-19-32-31(40-3)35(25)34-22-13-7-4-8-14-22/h4,7-8,13-14,19,23-24,28,33-34H,5-6,9-12,15-18H2,1-3H3", "smiles": "CSc1ncc(C2C(=C(C)NC(=C2C(=O)OC3CCCCC3)C)C(=O)OC4CCCCC4)n1Nc5ccccc5"}, {"compound_id": 3234869, "pref_name": "2-METHYLBUTYL (2,4,5-TRICHLOROPHENOXY)ACETATE", "inchikey": "CEAIEBOCMZRRGC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15Cl3O3/c1-3-8(2)6-19-13(17)7-18-12-5-10(15)9(14)4-11(12)16/h4-5,8H,3,6-7H2,1-2H3", "smiles": "O=C(OCC(C)CC)COC1=CC(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3219131, "pref_name": "ETIRACETAM", "inchikey": "HPHUVLMMVZITSG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)", "smiles": "CCC(N1CCCC1=O)C(N)=O"}, {"compound_id": 3427641, "pref_name": "{1-[(S)-4-(BENZENESULFONYL-METHYL-AMINO)-3-PHENYL-BUTYL]-PIPERIDIN-4-YL}-CYCLOHEXYLMETHYL-CARBAMIC ACID METHYL ESTER ", "inchikey": "RNKVVXJENIMACX-MUUNZHRXSA-N", "inchi": "InChI=1S/C31H45N3O4S/c1-32(39(36,37)30-16-10-5-11-17-30)25-28(27-14-8-4-9-15-27)18-21-33-22-19-29(20-23-33)34(31(35)38-2)24-26-12-6-3-7-13-26/h4-5,8-11,14-17,26,28-29H,3,6-7,12-13,18-25H2,1-2H3/t28-/m1/s1", "smiles": "COC(=O)N(CC1CCCCC1)C2CCN(CC[C@H](CN(C)S(=O)(=O)c3ccccc3)c4ccccc4)CC2"}, {"compound_id": 3207772, "pref_name": "ANCAROLOL", "inchikey": "XBRNQRFNEAHCPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O4/c1-18(2,3)19-11-13(21)12-24-15-8-5-4-7-14(15)20-17(22)16-9-6-10-23-16/h4-10,13,19,21H,11-12H2,1-3H3,(H,20,22)", "smiles": "CC(C)(C)NCC(O)COc1ccccc1NC(=O)c2occc2"}, {"compound_id": 3259718, "pref_name": "BENZQUERCIN", "inchikey": "CSQNIJRRXIHHAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H40O7/c51-48-47-45(55-34-39-22-12-4-13-23-39)29-42(52-31-36-16-6-1-7-17-36)30-46(47)57-49(50(48)56-35-40-24-14-5-15-25-40)41-26-27-43(53-32-37-18-8-2-9-19-37)44(28-41)54-33-38-20-10-3-11-21-38/h1-30H,31-35H2", "smiles": "O=C1C(=C(Oc2cc(OCc3ccccc3)cc(OCc4ccccc4)c12)c5ccc(OCc6ccccc6)c(OCc7ccccc7)c5)OCc8ccccc8"}, {"compound_id": 3248546, "pref_name": "NAPHTHENIC ACIDS, IRON SALTS", "inchikey": "WDEHDXOXNPFJST-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H9O2.C11H8O2.Fe/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h1-7,11-12H;1-7H,(H,12,13);/q-1;;+2/p-1", "smiles": "[Fe++].OC([O-])C1=CC=C2C=CC=CC2=C1.[O-]C(=O)C1=CC=C2C=CC=CC2=C1"}, {"compound_id": 3197180, "pref_name": "N-(M-NITROPHENYL)BENZENESULPHONAMIDE", "inchikey": "CWBLFCFUSMBFSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O4S/c15-14(16)11-6-4-5-10(9-11)13-19(17,18)12-7-2-1-3-8-12/h1-9,13H", "smiles": "[O-][N+](=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1"}, {"compound_id": 3248973, "pref_name": "CHLOROMETHANE", "inchikey": "NEHMKBQYUWJMIP-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3Cl/c1-2/h1H3", "smiles": "CCl"}, {"compound_id": 3220894, "pref_name": "2-(4-NITROPHENYL)ETHANOL", "inchikey": "IKMXRUOZUUKSON-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2", "smiles": "OCCc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3210373, "pref_name": "IBUTILID | IBUTILIDE", "inchikey": "ALOBUEHUHMBRLE-UHFFFAOYSA-N", "smiles": "CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1"}, {"compound_id": 3255951, "pref_name": "2-MERCAPTOETHYL MYRISTATE", "inchikey": "BNZMFBWZRAWMQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(17)18-14-15-19/h19H,2-15H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)OCCS"}, {"compound_id": 3428290, "pref_name": "2-(4-(METHYLSULFONYL)BENZYL)NAPHTHALEN-1-OL ", "inchikey": "WBSLDVIWBFLMCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O3S/c1-22(20,21)16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-11,19H,12H2,1H3", "smiles": "CS(=O)(=O)c1ccc(Cc2ccc3ccccc3c2O)cc1"}, {"compound_id": 3232741, "pref_name": "FLUOROFOLPET", "inchikey": "NCDBYAPSWOPDRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4Cl2FNO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H", "smiles": "FC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3426689, "pref_name": "BUTYL ALCOHOL", "inchikey": "LRHPLDYGYMQRHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3", "smiles": "CCCCO"}, {"compound_id": 3254486, "pref_name": "MECINARONE", "inchikey": "WKEFCGWXBSXUOD-UHFFFAOYSA-N", "inchi": "InChI=1/C24H27NO6/c1-25(2)13-15-31-23-20(19(26)11-8-16-6-9-17(27-3)10-7-16)21(28-4)18-12-14-30-22(18)24(23)29-5/h6-12,14H,13,15H2,1-5H3", "smiles": "O=C(C=CC1=CC=C(OC)C=C1)C=2C(OC)=C3C=COC3=C(OC)C2OCCN(C)C"}, {"compound_id": 3216468, "pref_name": "4-CHLORO-2-(TRIFLUOROMETHYL)BENZENEDIAZONIUM", "inchikey": "KBKJFUHYRGCSQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClF3N2/c8-4-1-2-6(13-12)5(3-4)7(9,10)11/h1-3H/q+1", "smiles": "N#[N+]C1=CC=C(Cl)C=C1C(F)(F)F"}, {"compound_id": 3252839, "pref_name": "METHYLENECYCLOHEXANE", "inchikey": "YULMNMJFAZWLLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h1-6H2", "smiles": "C=C1CCCCC1"}, {"compound_id": 3224187, "pref_name": "ACRYLAMIDE - ACRYLIC ACID - AMMONIUM ACRYLATE, COPOLYMER", "inchikey": "SQFSCHZMWIBUPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO.2C3H4O2.H3N/c3*1-2-3(4)5;/h2H,1H2,(H2,4,5);2*2H,1H2,(H,4,5);1H3", "smiles": "N.OC(=N)C=C.OC(=O)C=C.OC(=O)C=C"}, {"compound_id": 3446348, "pref_name": "ETHYL 4-(3'-METHYLPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "NYLGKIMMHKFFGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O2/c1-3-28-22(27)19-13-23-21-18(14-24-26(21)17-10-5-4-6-11-17)20(19)25-16-9-7-8-15(2)12-16/h4-14H,3H2,1-2H3,(H,23,25)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4cccc(C)c4"}, {"compound_id": 3206346, "pref_name": "PHENYLLITHIUM", "inchikey": "NHKJPPKXDNZFBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5.Li/c1-2-4-6-5-3-1;/h1-5H;/rC6H5Li/c7-6-4-2-1-3-5-6/h1-5H", "smiles": "[Li]c1ccccc1"}, {"compound_id": 3237465, "pref_name": "4-AMINOBENZAMIDE", "inchikey": "QIKYZXDTTPVVAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)", "smiles": "NC(=O)c1ccc(N)cc1"}, {"compound_id": 3207868, "pref_name": "[[4-[(4-AMINOPHENYL)[4-(PHENYLAMINO)PHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE]AMINO]BENZENESULPHONIC ACID", "inchikey": "AUBMTRZINYIPSH-FMWGRLTGSA-N", "inchi": "InChI=1/C31H25N3O3S/c32-25-16-10-22(11-17-25)31(23-12-18-27(19-13-23)33-26-6-2-1-3-7-26)24-14-20-28(21-15-24)34-29-8-4-5-9-30(29)38(35,36)37/h1-21,33H,32H2,(H,35,36,37)", "smiles": "O=S(=O)(O)C=1C=CC=CC1N=C2C=CC(C=C2)=C(C3=CC=C(N)C=C3)C4=CC=C(C=C4)NC=5C=CC=CC5"}, {"compound_id": 3440124, "pref_name": "7,9-DIPHENYL-6-ETHYL-1,2,4-TRIAZASPIRO-8-OXA-(4.5)DECAN-3-THIONE", "inchikey": "KUAQYUNEZTVRNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3OS/c1-2-16-18(15-11-7-4-8-12-15)24-17(14-9-5-3-6-10-14)13-20(16)21-19(25)22-23-20/h3-12,16-18,23H,2,13H2,1H3,(H2,21,22,25)", "smiles": "CCC1C(OC(CC12NNC(=S)N2)c3ccccc3)c4ccccc4"}, {"compound_id": 3241050, "pref_name": "SODIUM 4-[[4-[(2-NITROPHENYL)AMINO]PHENYL]AZO]BENZENESULPHONATE", "inchikey": "PYIAQEDVAJVCGA-UHFFFAOYSA-M", "inchi": "InChI=1/C18H14N4O5S.Na/c23-22(24)18-4-2-1-3-17(18)19-13-5-7-14(8-6-13)20-21-15-9-11-16(12-10-15)28(25,26)27;/h1-12,19H,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C=1C=CC=CC1NC2=CC=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C=C2"}, {"compound_id": 3447571, "pref_name": "ANHYDROEVOXINE", "inchikey": "ZFZSGUNUXDDUOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO5/c1-18(2)13(24-18)9-23-12-6-5-10-14(16(12)21-4)19-17-11(7-8-22-17)15(10)20-3/h5-8,13H,9H2,1-4H3", "smiles": "COc1c(OCC2OC2(C)C)ccc3c(OC)c4ccoc4nc13"}, {"compound_id": 2324016, "pref_name": "BLARCAMESINE", "inchikey": "BOTHKNZTGGXFEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3", "smiles": "CN(C)CC1CCOC1(c1ccccc1)c1ccccc1"}, {"compound_id": 3215557, "pref_name": "17BETA-HYDROXYESTR-4-EN-3-ONE 17-VALERATE", "inchikey": "BCQGHMNTFIFCQJ-ZBVDZRMISA-N", "inchi": "InChI=1S/C23H34O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h14,17-21H,3-13H2,1-2H3/t17-,18+,19-,20-,21+,23+/m1/s1", "smiles": "CCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C"}, {"compound_id": 3204366, "pref_name": "A-BROMOSTYRENE", "inchikey": "SRXJYTZCORKVNA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7Br/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H2", "smiles": "BrC(=C)C=1C=CC=CC1"}, {"compound_id": 3207759, "pref_name": "5-METHYLBENZO[B]THIOPHENE", "inchikey": "DOHZWDWNQFZIKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6H,1H3", "smiles": "Cc1cc2c(scc2)cc1"}, {"compound_id": 3261181, "pref_name": "ARTILIDE", "inchikey": "UAARDOOBGJGDJV-LJQANCHMSA-N", "inchi": "InChI=1S/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3/t19-/m1/s1", "smiles": "CCCCN(CCCC)CCC[C@@H](O)c1ccc(N[S](C)(=O)=O)cc1"}, {"compound_id": 3209076, "pref_name": "3,4-DIHYDROXYPHENYLACETIC ACID", "inchikey": "CFFZDZCDUFSOFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)", "smiles": "C1=CC(=C(C=C1CC(=O)O)O)O"}, {"compound_id": 3193557, "pref_name": "3-(4-NITROPHENOXY)PYRIDINE", "inchikey": "BXRQEJKKEDDSBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2O3/c14-13(15)9-3-5-10(6-4-9)16-11-2-1-7-12-8-11/h1-8H", "smiles": "[O-][N+](=O)c1ccc(Oc2cccnc2)cc1"}, {"compound_id": 3237430, "pref_name": "TRICHLORO(2-CHLOROETHYL)SILANE", "inchikey": "FLPXNJHYVOVLSD-UHFFFAOYSA-N", "inchi": "InChI=1/C2H4Cl4Si/c3-1-2-7(4,5)6/h1-2H2", "smiles": "ClCC[Si](Cl)(Cl)Cl"}, {"compound_id": 3262092, "pref_name": "QUETIAPINE SULFOXIDE", "inchikey": "FXJNLPUSSHEDON-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2", "smiles": "c1ccc2c(c1)C(=Nc1ccccc1S2=O)N1CCN(CC1)CCOCCO"}, {"compound_id": 3195469, "pref_name": "ETHYL 1-BENZYL-4-OXOPIPERIDINE-3-CARBOXYLATE HYDROCHLORIDE", "inchikey": "YPFMNHZRNXPYBG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19NO3.ClH/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12;/h3-7,13H,2,8-11H2,1H3;1H", "smiles": "Cl.O=C(OCC)C1C(=O)CCN(CC=2C=CC=CC2)C1"}, {"compound_id": 2318698, "pref_name": "CARBAPENEM", "inchikey": "BSIMZHVOQZIAOY-SCSAIBSYSA-N", "inchi": "InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1", "smiles": "O=C(O)C1=CC[C@@H]2CC(=O)N12"}, {"compound_id": 3200571, "pref_name": "ST51035903", "inchikey": "BLONEGBCAUDOMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O3/c1-12-17(13(2)22)18(15-10-6-7-11-16(15)21(23)24)20(19-12)14-8-4-3-5-9-14/h3-11H,1-2H3", "smiles": "O=N(=O)c1ccccc1c1c(C(=O)C)c(nn1c1ccccc1)C"}, {"compound_id": 3256904, "pref_name": "1,4-ANHYDRO-D-GLUCITOL 3,5,6-TRIACETATE", "inchikey": "MOTDKJOPTZYSEJ-IRCOFANPSA-N", "inchi": "InChI=1S/C12H18O8/c1-6(13)17-5-10(19-7(2)14)12-11(20-8(3)15)9(16)4-18-12/h9-12,16H,4-5H2,1-3H3/t9-,10+,11+,12+/m0/s1", "smiles": "CC(=O)OC[C@@H](OC(C)=O)[C@H]1OC[C@H](O)[C@H]1OC(C)=O"}, {"compound_id": 3201168, "pref_name": "2,6,10,14-TETRAMETHYLHEXADECANE", "inchikey": "GGYKPYDKXLHNTI-UHFFFAOYSA-N", "inchi": "InChI=1/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3", "smiles": "CCC(C)CCCC(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3201918, "pref_name": "3-ETHYL-2-[3-(3-ETHYLTHIAZOLIDIN-2-YLIDENE)PROP-1-ENYL]-5,6-DIMETHYLBENZOXAZOLIUM IODIDE", "inchikey": "BKEUQOLCUUFPFJ-UHFFFAOYSA-M", "inchi": "InChI=1/C19H25N2OS.HI/c1-5-20-10-11-23-19(20)9-7-8-18-21(6-2)16-12-14(3)15(4)13-17(16)22-18;/h7-9,12-13H,5-6,10-11H2,1-4H3;1H/q+1;/p-1", "smiles": "[I-].O1C=2C=C(C(=CC2[N+](=C1C=CC=C3SCCN3CC)CC)C)C"}, {"compound_id": 3446193, "pref_name": "5-(4-CHLOROPHENYL)-N'-[5-(4-FLUOROBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE]-1-PHENYL-1H-PYRAZOLE-3-CARBOHYDRAZIDE", "inchikey": "KDRXFTGKQHVMGQ-FQRAWKQESA-N", "inchi": "InChI=1S/C32H21ClFN5O2S/c33-23-15-13-22(14-16-23)28-20-27(37-39(28)26-9-5-2-6-10-26)30(40)35-36-32-38(25-7-3-1-4-8-25)31(41)29(42-32)19-21-11-17-24(34)18-12-21/h1-20H,(H,35,40)/b29-19-,36-32+", "smiles": "Fc1ccc(\\C=C\\2/S\\C(=N\\NC(=O)c3cc(c4ccc(Cl)cc4)n(n3)c5ccccc5)\\N(C2=O)c6ccccc6)cc1"}, {"compound_id": 3200093, "pref_name": "(Z)-NEROL", "inchikey": "GLZPCOQZEFWAFX-YFHOEESVSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-", "smiles": "CC(C)=CCCC(C)=C/CO"}, {"compound_id": 2129357, "pref_name": "ANLOTINIB", "inchikey": "KSMZEXLVHXZPEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22FN3O3/c1-13-9-15-16(27-13)3-4-19(22(15)24)30-18-5-8-26-17-11-21(20(28-2)10-14(17)18)29-12-23(25)6-7-23/h3-5,8-11,27H,6-7,12,25H2,1-2H3", "smiles": "COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ccnc2cc1OCC1(N)CC1"}, {"compound_id": 3220843, "pref_name": "N-(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)BENZENE-1,3-DIAMINE", "inchikey": "XLRVZZPXDZWHEP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7ClF2N4/c11-7-8(12)16-10(13)17-9(7)15-6-3-1-2-5(14)4-6/h1-4H,14H2,(H,15,16,17)", "smiles": "FC=1N=C(F)C(Cl)=C(N1)NC=2C=CC=C(N)C2"}, {"compound_id": 3440772, "pref_name": "3-NITRO-PHTHALIC ACID 1-METHYL ESTER 2-[(5R,5AR,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]ESTER", "inchikey": "UTLOYCVTEIDWHM-PWXWPJMESA-N", "inchi": "InChI=1S/C31H27NO13/c1-38-22-8-14(9-23(39-2)28(22)40-3)24-16-10-20-21(44-13-43-20)11-17(16)27(18-12-42-30(34)26(18)24)45-31(35)25-15(29(33)41-4)6-5-7-19(25)32(36)37/h5-11,18,24,26-27H,12-13H2,1-4H3/t18-,24+,26-,27-/m0/s1", "smiles": "COC(=O)c1cccc(c1C(=O)O[C@@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25)[N+](=O)[O-]"}, {"compound_id": 3449283, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-PENTYL-2-PROPOXYPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "XHSHONCPYFBXQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27F2NO2/c1-3-5-6-8-16-11-12-17(21(14-16)27-13-4-2)20-15-28-23(26-20)22-18(24)9-7-10-19(22)25/h7,9-12,14,20H,3-6,8,13,15H2,1-2H3", "smiles": "CCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(OCCC)c1"}, {"compound_id": 3229101, "pref_name": "ALAFOSFALIN", "inchikey": "BHAYDBSYOBONRV-IUYQGCFVSA-N", "inchi": "InChI=1S/C5H13N2O4P/c1-3(6)5(8)7-4(2)12(9,10)11/h3-4H,6H2,1-2H3,(H,7,8)(H2,9,10,11)/t3-,4+/m0/s1", "smiles": "C[C@H](N)C(=O)N[C@@H](C)[P](O)(O)=O"}, {"compound_id": 3254971, "pref_name": "N-[2-[(2-AMINOETHYL)AMINO]ETHYL]SALICYLAMIDE", "inchikey": "NPBHHEOEOZUVDI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17N3O2/c12-5-6-13-7-8-14-11(16)9-3-1-2-4-10(9)15/h1-4,13,15H,5-8,12H2,(H,14,16)", "smiles": "O=C(NCCNCCN)C=1C=CC=CC1O"}, {"compound_id": 3444028, "pref_name": "9-(BENZO[D][1,3]DIOXOL-5-YL)-4-BUTOXY-6,7-DIMETHOXYNAPHTHO[2,3-C]FURAN-1(3H)-ONE", "inchikey": "ZFJQZMDQHILXQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24O7/c1-4-5-8-29-24-16-11-20(28-3)19(27-2)10-15(16)22(23-17(24)12-30-25(23)26)14-6-7-18-21(9-14)32-13-31-18/h6-7,9-11H,4-5,8,12-13H2,1-3H3", "smiles": "CCCCOc1c2COC(=O)c2c(c3ccc4OCOc4c3)c5cc(OC)c(OC)cc15"}, {"compound_id": 3222503, "pref_name": "(2S,3S,4S,5R)-6-(5,7-DIHYDROXY-4-OXO-2-PHENYLCHROMEN-3-YL)OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "AHSXTKYJDFBHFC-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O11/c22-9-6-10(23)12-11(7-9)30-17(8-4-2-1-3-5-8)18(13(12)24)31-21-16(27)14(25)15(26)19(32-21)20(28)29/h1-7,14-16,19,21-23,25-27H,(H,28,29)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3196595, "pref_name": "COBALTATE(3-), BIS[6-(AMINO-?N)-5-[2-[2-(HYDROXY-?O)-3,5-DINITROPHENYL]DIAZENYL-?N1]-1-NAPHTHALENESULFONATO(3-)]-, SODIUM HYDROGEN (1:1:2)", "inchikey": "GOFSQWCCPKLDOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N5O8S/c17-11-5-4-9-10(2-1-3-14(9)30(27,28)29)15(11)19-18-12-6-8(20(23)24)7-13(16(12)22)21(25)26/h1-7,22H,17H2,(H,27,28,29)", "smiles": "[Na+].[Co+3].[NH-]c1ccc2c(cccc2[S]([O-])(=O)=O)c1N=Nc3cc(cc(c3[O-])[N+]([O-])=O)[N+]([O-])=O.[NH-]c4ccc5c(cccc5[S]([O-])(=O)=O)c4N=Nc6cc(cc(c6[O-])[N+]([O-])=O)[N+]([O-])=O.[H+].[H+]"}, {"compound_id": 3201709, "pref_name": "SPIRO[1,3-DIOXOLANE-2,8'(5'H)-[2H-2,4A]METHANONAPHTHALENE],HEXAHYDRO-1',1',5',5'-TETRAMETHYL-, (2'S,4'AS,8'AS)-", "inchikey": "RTPMDRYHLHGFGT-XEZPLFJOSA-N", "inchi": "InChI=1S/C17H28O2/c1-14(2)7-8-17(18-9-10-19-17)13-15(3,4)12-5-6-16(13,14)11-12/h12-13H,5-11H2,1-4H3/t12-,13-,16-/m0/s1", "smiles": "CC1(C)[C@H]2CC[C@]3(C2)[C@H]1C1(CCC3(C)C)OCCO1"}, {"compound_id": 3448285, "pref_name": "2-(3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-5-(1-ETHOXYCARBONYLETHYLTHIO)-1,3,4-OXADIAZOLE", "inchikey": "ISTSLCMIJYISNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4O3S/c1-5-9-7-10(17(4)16-9)11-14-15-13(20-11)21-8(3)12(18)19-6-2/h7-8H,5-6H2,1-4H3", "smiles": "CCOC(=O)C(C)Sc1oc(nn1)c2cc(CC)nn2C"}, {"compound_id": 3250500, "pref_name": "DIBROMODIFLUOROMETHANE", "inchikey": "AZSZCFSOHXEJQE-UHFFFAOYSA-N", "inchi": "InChI=1/CBr2F2/c2-1(3,4)5", "smiles": "FC(F)(Br)Br"}, {"compound_id": 3204131, "pref_name": "4,4',5,5'-TETRAMETHYL-2,2'-BISIMIDAZOLE", "inchikey": "YDDBHCXOIBPIFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4/c1-5-6(2)12-9(11-5)10-13-7(3)8(4)14-10/h1-4H3,(H,11,12)(H,13,14)", "smiles": "Cc1c(C)nc([nH]1)c1nc(C)c(C)[nH]1"}, {"compound_id": 3194206, "pref_name": "N,N-DIOCTADECYLCARBAMOYL CHLORIDE", "inchikey": "GSTUJEWGYSLULH-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H74ClNO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37(38)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)Cl"}, {"compound_id": 2321648, "pref_name": "CARBARIL", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)", "smiles": "CNC(=O)Oc1cccc2ccccc12"}, {"compound_id": 2320610, "pref_name": "ALPIDEM", "inchikey": "JRTIDHTUMYMPRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23Cl2N3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-7-16(22)8-6-15)24-19-10-9-17(23)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3", "smiles": "CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12"}, {"compound_id": 3216702, "pref_name": "4-AMINO-1-HYDROXY-2-PHENOXYANTHRAQUINONE", "inchikey": "YUTGHDCQYGHVNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO4/c21-14-10-15(25-11-6-2-1-3-7-11)20(24)17-16(14)18(22)12-8-4-5-9-13(12)19(17)23/h1-10,24H,21H2", "smiles": "Nc1cc(Oc2ccccc2)c(O)c2c1C(=O)c1ccccc1C2=O"}, {"compound_id": 3230846, "pref_name": "2,2,4-TRIMETHYLPENTANE", "inchikey": "NHTMVDHEPJAVLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3", "smiles": "CC(C)CC(C)(C)C"}, {"compound_id": 3233611, "pref_name": "2,3-DIMETHYLBUTYL ACETATE", "inchikey": "WFDGVYOPMMQGAR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-6(2)7(3)5-10-8(4)9/h6-7H,5H2,1-4H3", "smiles": "O=C(OCC(C)C(C)C)C"}, {"compound_id": 3449935, "pref_name": "1-(2-CHLOROETHYL)-4-(ISOPROPYLCARBAMOYL)-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "KWZLKGFTMAYROO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16ClN3O4S/c1-7(2)12-9(15)8-6-14(5-4-11)13-10(8)18-19(3,16)17/h6-7H,4-5H2,1-3H3,(H,12,15)", "smiles": "CC(C)NC(=O)c1cn(CCCl)nc1OS(=O)(=O)C"}, {"compound_id": 3250853, "pref_name": "PROPYL CARBAMATE", "inchikey": "YNTOKMNHRPSGFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6)", "smiles": "CCCOC(=O)N"}, {"compound_id": 3245441, "pref_name": "COPPER IODIDE", "inchikey": "LSXDOTMGLUJQCM-UHFFFAOYSA-M", "inchi": "InChI=1S/Cu.HI/h;1H/q+1;/p-1", "smiles": "[Cu+].[I-]"}, {"compound_id": 3228494, "pref_name": "TERT-BUTYL 8-QUINOLYL CARBONATE", "inchikey": "PAAWXPHOQOQYNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO3/c1-14(2,3)18-13(16)17-11-8-4-6-10-7-5-9-15-12(10)11/h4-9H,1-3H3", "smiles": "CC(C)(C)OC(=O)Oc1cccc2cccnc12"}, {"compound_id": 3433075, "pref_name": "N-(4-(5-BUTYL-4,5-DIHYDROISOXAZOL-3-YL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "RJONDOVOHQQKOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21F2N3O3/c1-2-3-5-15-12-18(26-29-15)13-8-10-14(11-9-13)24-21(28)25-20(27)19-16(22)6-4-7-17(19)23/h4,6-11,15H,2-3,5,12H2,1H3,(H2,24,25,27,28)", "smiles": "CCCCC1CC(=NO1)c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2"}, {"compound_id": 3258795, "pref_name": "2-[BENZYL(1-METHYL-2-PHENOXYETHYL)AMINO]ETHANOL", "inchikey": "LYNJRXJVOBYDCM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23NO2/c1-16(15-21-18-10-6-3-7-11-18)19(12-13-20)14-17-8-4-2-5-9-17/h2-11,16,20H,12-15H2,1H3", "smiles": "OCCN(CC=1C=CC=CC1)C(C)COC=2C=CC=CC2"}, {"compound_id": 3222402, "pref_name": "1-(PYREN-1-YL)-1H-PYRROLE-2,5-DIONE", "inchikey": "YXKWRQLPBHVBRP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H11NO2/c22-17-10-11-18(23)21(17)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-11H", "smiles": "O=C1C=CC(=O)N1C2=CC=C3C=CC4=CC=CC=5C=CC2=C3C45"}, {"compound_id": 3438897, "pref_name": "(R)-3-(4-((5-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-1,2,4-OXADIAZOL-3-YL)METHOXY)PHENYL)-2-ISOPROPOXYPROPANOIC ACID", "inchikey": "POVZJFCCQNWRJN-GOSISDBHSA-N", "inchi": "InChI=1S/C23H20F6N2O5/c1-12(2)35-18(21(32)33)7-13-3-5-17(6-4-13)34-11-19-30-20(36-31-19)14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h3-6,8-10,12,18H,7,11H2,1-2H3,(H,32,33)/t18-/m1/s1", "smiles": "CC(C)O[C@H](Cc1ccc(OCc2noc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc1)C(=O)O"}, {"compound_id": 3433388, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL 4-CHLOROBENZOATE", "inchikey": "VTQBSCCWKLKQQQ-WFGNMGLSSA-N", "inchi": "InChI=1S/C41H53ClO9/c1-7-23(2)36-26(5)17-18-40(51-36)21-32-20-31(50-40)16-11-25(4)35(49-38(44)28-12-14-30(42)15-13-28)24(3)9-8-10-29-22-47-37-34(43)27(6)19-33(39(45)48-32)41(29,37)46/h8-15,19,23-24,26,31-37,43,46H,7,16-18,20-22H2,1-6H3/b9-8+,25-11+,29-10+/t23?,24-,26-,31+,32-,33-,34+,35-,36+,37+,40+,41+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)c4ccc(Cl)cc4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3217287, "pref_name": "BIS(1-OXOISONONYL) PEROXIDE", "inchikey": "XKXGWYAQJRXDPI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O4/c1-15(2)11-7-5-9-13-17(19)21-22-18(20)14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3", "smiles": "O=C(OOC(=O)CCCCCC(C)C)CCCCCC(C)C"}, {"compound_id": 3232063, "pref_name": "2-HEXYL-5,5-DIMETHYL-1,3-DIOXANE", "inchikey": "VWWWESAUUDUBMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-4-5-6-7-8-11-13-9-12(2,3)10-14-11/h11H,4-10H2,1-3H3", "smiles": "CCCCCCC1OCC(C)(C)CO1"}, {"compound_id": 3431063, "pref_name": "4-(6-(PYRIDIN-3-YLMETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE", "inchikey": "IFIPOWAFURAJLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N6/c20-10-14-3-5-16(6-4-14)17-13-23-19-8-7-18(24-25(17)19)22-12-15-2-1-9-21-11-15/h1-9,11,13H,12H2,(H,22,24)", "smiles": "N#Cc1ccc(cc1)c2cnc3ccc(NCc4cccnc4)nn23"}, {"compound_id": 2321032, "pref_name": "AMPELOPSIN", "inchikey": "KJXSIXMJHKAJOD-LSDHHAIUSA-N", "inchi": "InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1", "smiles": "O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O"}, {"compound_id": 3194852, "pref_name": "C15 ALCOHOL, PREDOMINATELY LINEAR 28 EO", "inchikey": "XBLSQPIMRXAKLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C71H144O29/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-73-18-20-75-22-24-77-26-28-79-30-32-81-34-36-83-38-40-85-42-44-87-46-48-89-50-52-91-54-56-93-58-60-95-62-64-97-66-68-99-70-71-100-69-67-98-65-63-96-61-59-94-57-55-92-53-51-90-49-47-88-45-43-86-41-39-84-37-35-82-33-31-80-29-27-78-25-23-76-21-19-74-17-15-72/h72H,2-71H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3455087, "pref_name": "4-((1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZALDEHYDE", "inchikey": "ZTWBBBULVHYDBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2/c1-18-15-5-3-2-4-14(15)17-16(18)11-20-13-8-6-12(10-19)7-9-13/h2-10H,11H2,1H3", "smiles": "Cn1c(COc2ccc(C=O)cc2)nc3ccccc13"}, {"compound_id": 3446682, "pref_name": "2-(2-CYCLOHEXYLIDENEHYDRAZINO)-4-METHYLBENZO[D]THIAZOLE", "inchikey": "CVRNDOSYQQVJAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3S/c1-10-6-5-9-12-13(10)15-14(18-12)17-16-11-7-3-2-4-8-11/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)", "smiles": "Cc1cccc2sc(NN=C3CCCCC3)nc12"}, {"compound_id": 3241330, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[[(1R,3R,7S,8S)-2,2,8-TRIMETHYL-3-TRICYCLO[5.3.1.03,8]UNDEC-5-ENYL]OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "OJKXFVCQUKJUAU-MUXJQBHZSA-N", "inchi": "InChI=1S/C20H30O7/c1-18(2)10-6-8-19(3)11(9-10)5-4-7-20(18,19)27-17-14(23)12(21)13(22)15(26-17)16(24)25/h4-5,10-15,17,21-23H,6-9H2,1-3H3,(H,24,25)/t10-,11-,12+,13+,14-,15+,17?,19+,20-/m1/s1", "smiles": "CC1(C)[C@@H]2CC[C@@]3(C)[C@H](C=CC[C@@]13OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C2"}, {"compound_id": 3122970, "pref_name": "SAFUSIDENIB", "inchikey": "BOOMBLZEOHXPPX-BQYQJAHWSA-N", "inchi": "InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+", "smiles": "Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12"}, {"compound_id": 3202835, "pref_name": "5-[(2-ETHOXY-2-OXOETHOXY)CARBONYL]-1,3,3-TRIMETHYL-2-[2-[5-NITRO-1-[2-OXO-2-(2-OXOPROPOXY)ETHYL]-2-PHENYL-1H-INDOL-3-YL]VINYL]-3H-INDOLIUM IODIDE", "inchikey": "RBJZXYZTXWYEKD-UHFFFAOYSA-M", "inchi": "InChI=1/C37H36N3O9.HI/c1-6-47-34(43)22-49-36(44)25-12-15-31-29(18-25)37(3,4)32(38(31)5)17-14-27-28-19-26(40(45)46)13-16-30(28)39(20-33(42)48-21-23(2)41)35(27)24-10-8-7-9-11-24;/h7-19H,6,20-22H2,1-5H3;1H/q+1;/p-1", "smiles": "[I-].O=C(OCC(=O)OCC)C=1C=CC2=C(C1)C(C(C=CC=3C=4C=C(C=CC4N(C3C=5C=CC=CC5)CC(=O)OCC(=O)C)[N+](=O)[O-])=[N+]2C)(C)C"}, {"compound_id": 3438331, "pref_name": "1-(4-METHYL PHENYL)-3-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)-PROP-2-EN-1-ONE", "inchikey": "CCTFSOBFKHDPTA-ISLYRVAYSA-N", "inchi": "InChI=1S/C26H22N2O/c1-19-13-15-21(16-14-19)25(29)18-17-24-20(2)27-28(23-11-7-4-8-12-23)26(24)22-9-5-3-6-10-22/h3-18H,1-2H3/b18-17+", "smiles": "Cc1ccc(cc1)C(=O)\\C=C\\c2c(C)nn(c3ccccc3)c2c4ccccc4"}, {"compound_id": 3227409, "pref_name": "DINONYLNAPHTHALENE", "inchikey": "RAADJDWNEAXLBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H44/c1-3-5-7-9-11-13-15-19-25-23-24-26-20-17-18-22-28(26)27(25)21-16-14-12-10-8-6-4-2/h17-18,20,22-24H,3-16,19,21H2,1-2H3", "smiles": "CCCCCCCCCc1c(CCCCCCCCC)c2c(cccc2)cc1"}, {"compound_id": 2125807, "pref_name": "ANISODAMINE", "inchikey": "WTQYWNWRJNXDEG-RBZJEDDUSA-N", "inchi": "InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1", "smiles": "CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2"}, {"compound_id": 3221842, "pref_name": "[3,3-BIS[(1,5-DIMETHYL-1-VINYL-4-HEXENYL)OXY]PROPYL]BENZENE", "inchikey": "AKQBPDWFCDLKKL-UHFFFAOYSA-N", "inchi": "InChI=1/C29H44O2/c1-9-28(7,22-14-16-24(3)4)30-27(21-20-26-18-12-11-13-19-26)31-29(8,10-2)23-15-17-25(5)6/h9-13,16-19,27H,1-2,14-15,20-23H2,3-8H3", "smiles": "O(C(OC(C=C)(C)CCC=C(C)C)CCC=1C=CC=CC1)C(C=C)(C)CCC=C(C)C"}, {"compound_id": 3443490, "pref_name": "2,7-DIMETHOXY-3-METHYLCARBAZOLE", "inchikey": "RKKUHIFZWJDYRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2/c1-9-6-12-11-5-4-10(17-2)7-13(11)16-14(12)8-15(9)18-3/h4-8,16H,1-3H3", "smiles": "COc1ccc2c(c1)[nH]c3cc(OC)c(C)cc23"}, {"compound_id": 3429102, "pref_name": "[(4-METHYLPHENYL)SULFONYL]PHENYLAMINE ", "inchikey": "VLVCWODDMDGANW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccccc2"}, {"compound_id": 3198563, "pref_name": "DIETHYL TETRAHYDROFURFURYLMALONATE", "inchikey": "DNNUDKVYVAZVKN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O5/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h9-10H,3-8H2,1-2H3", "smiles": "O=C(OCC)C(C(=O)OCC)CC1OCCC1"}, {"compound_id": 3253133, "pref_name": "2-HEPTENE, 1,1-DIETHOXY-", "inchikey": "KRGSSSXWOINHKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h9-11H,4-8H2,1-3H3/b10-9+", "smiles": "CCCC/C=C/C(OCC)OCC"}, {"compound_id": 3209569, "pref_name": "CAPSIDIOL", "inchikey": "BXXSHQYDJWZXPB-OKNSCYNVSA-N", "inchi": "InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1", "smiles": "C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C"}, {"compound_id": 3252189, "pref_name": "BROMOBENZENE", "inchikey": "QARVLSVVCXYDNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H", "smiles": "Brc1ccccc1"}, {"compound_id": 3203247, "pref_name": "D-(-)-N-(2,4-DIAMINO-6-PTERIDINYL(DIMETHYLAMINO)BENZOYL)GLUTAMIC ACID", "inchikey": "JTYSJAIRKDCCLN-SNVBAGLBSA-N", "inchi": "InChI=1/C20H22N8O5/c1-28(2)12-5-3-4-9(18(31)25-10(19(32)33)6-7-13(29)30)14(12)11-8-23-17-15(24-11)16(21)26-20(22)27-17/h3-5,8,10H,6-7H2,1-2H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)", "smiles": "O=C(O)CCC(NC(=O)C1=CC=CC(=C1C=2N=C3C(=NC2)N=C(N=C3N)N)N(C)C)C(=O)O"}, {"compound_id": 3222548, "pref_name": "3,5-DIMETHYL-1-(2-METHYLPROPYL)HEXYL STEARATE", "inchikey": "QCFGBQPPERBYMA-UHFFFAOYSA-N", "inchi": "InChI=1/C30H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(31)32-29(24-27(4)5)25-28(6)23-26(2)3/h26-29H,7-25H2,1-6H3", "smiles": "O=C(OC(CC(C)C)CC(C)CC(C)C)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3460195, "pref_name": "3,4-BIS(4-METHOXYPHENYL)ISOTHIOCHROMENO[3,4-E][1,2]OXAZINE", "inchikey": "NGVWCRVWFAHSHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19NO3S/c1-27-19-11-7-16(8-12-19)22-23(17-9-13-20(28-2)14-10-17)26-29-24-21-6-4-3-5-18(21)15-30-25(22)24/h3-15H,1-2H3", "smiles": "COc1ccc(cc1)C2=NOC3=C4C=CC=CC4=CSC3=C2c5ccc(OC)cc5"}, {"compound_id": 3262045, "pref_name": "ACETAMIDE, N-[5-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-[(2,4-DINITROPHENYL)AZO]PHENYL]-", "inchikey": "FLCJGMFVUFLMTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N6O9/c1-14(29)23-21-12-17(26(8-10-36-15(2)30)9-11-37-16(3)31)4-6-19(21)24-25-20-7-5-18(27(32)33)13-22(20)28(34)35/h4-7,12-13H,8-11H2,1-3H3,(H,23,29)/b25-24+", "smiles": "CC(=O)Nc1c(ccc(c1)N(CCOC(=O)C)CCOC(=O)C)N=Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3262038, "pref_name": "BENZOIC ACID, 3,3'-[(2,5-DICHLORO-1,4-PHENYLENE)BIS[IMINOCARBONYL(2-HYDROXY-3,1-NAPHTHALENEDIYL)-2,1-DIAZENEDIYL]]BIS[4-METHYL-, 1,1'-BIS(1-METHYLETHYL) ESTER", "inchikey": "KTIRDZPYBSANLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H42Cl2N6O8/c1-25(2)65-49(63)31-17-15-27(5)39(21-31)55-57-43-33-13-9-7-11-29(33)19-35(45(43)59)47(61)53-41-23-38(52)42(24-37(41)51)54-48(62)36-20-30-12-8-10-14-34(30)44(46(36)60)58-56-40-22-32(18-16-28(40)6)50(64)66-26(3)4/h7-26,59-60H,1-6H3,(H,53,61)(H,54,62)", "smiles": "CC(C)OC(=O)c1ccc(C)c(NN=C2C(=O)C(=Cc3ccccc23)C(=O)Nc2cc(Cl)c(NC(=O)C3=Cc4ccccc4C(=NNc4cc(ccc4C)C(=O)OC(C)C)C3=O)cc2Cl)c1"}, {"compound_id": 3454165, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-((6-PROPYLPYRIDIN-3-YL)METHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "YPDCOFMTRRILLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN4O/c1-4-6-12-8-7-11(9-18-12)10-19-16(22)15-14(17)13(5-2)20-21(15)3/h7-9H,4-6,10H2,1-3H3,(H,19,22)", "smiles": "CCCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cn1"}, {"compound_id": 3432728, "pref_name": "(E)-3-(2,3,4-TRIMETHOXYPHENYL)-1-(NAPHTH-2-YL)-PROP-2-EN-1-ONE ", "inchikey": "IYBOMVIDVNDNHS-ZRDIBKRKSA-N", "inchi": "InChI=1S/C22H20O4/c1-24-20-13-11-16(21(25-2)22(20)26-3)10-12-19(23)18-9-8-15-6-4-5-7-17(15)14-18/h4-14H,1-3H3/b12-10+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc3ccccc3c2)c(OC)c1OC"}, {"compound_id": 2128260, "pref_name": "SOTALOL", "inchikey": "ZBMZVLHSJCTVON-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3", "smiles": "CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1"}, {"compound_id": 3237130, "pref_name": "3,5-DIBROMOSALICYLHYDRAZIDE", "inchikey": "OYKIUUFGGBFAKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Br2N2O2/c8-3-1-4(7(13)11-10)6(12)5(9)2-3/h1-2,12H,10H2,(H,11,13)", "smiles": "NNC(=O)c1c(O)c(Br)cc(Br)c1"}, {"compound_id": 3212959, "pref_name": "METHYL P-AMINOCINNAMATE", "inchikey": "HYVLKRMLVXUWQE-QPJJXVBHSA-N", "inchi": "InChI=1/C10H11NO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,11H2,1H3", "smiles": "O=C(OC)C=CC1=CC=C(N)C=C1"}, {"compound_id": 3458687, "pref_name": "2-[6-IODO-4-OXO-2-(THIOPHEN-2-YL)-QUINAZOLIN-3(4H)-YL]-ISOINDOLINE-1,3-DIONE", "inchikey": "MEOMWXVTGIFDPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10IN3O3S/c21-11-7-8-15-14(10-11)20(27)23(17(22-15)16-6-3-9-28-16)24-18(25)12-4-1-2-5-13(12)19(24)26/h1-10H", "smiles": "Ic1ccc2N=C(N(N3C(=O)c4ccccc4C3=O)C(=O)c2c1)c5cccs5"}, {"compound_id": 3258298, "pref_name": "C.I. ACID YELLOW 23", "inchikey": "ZLWLTDZLUVBSRJ-UHFFFAOYSA-K", "inchi": "InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].[O-]C(=O)C1=C(N=NC2=CC=C(C=C2)S([O-])(=O)=O)C(=O)N(N1)C1=CC=C(C=C1)S([O-])(=O)=O"}, {"compound_id": 3198315, "pref_name": "BUTANE, 1,1'-[(1-METHYLETHYLIDENE)BIS(OXY)]BIS-", "inchikey": "CXBFTMAIVDLZLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O2/c1-5-7-9-12-11(3,4)13-10-8-6-2/h5-10H2,1-4H3", "smiles": "CCCCOC(C)(C)OCCCC"}, {"compound_id": 3246761, "pref_name": "1,1'-{PROPANE-2,2-DIYLBIS[(4,1-PHENYLENE)OXY]}BIS(3-CHLOROPROPAN-2-OL)", "inchikey": "PTCFDJRJOGPUFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26Cl2O4/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,24-25H,11-14H2,1-2H3", "smiles": "CC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)CCl)cc1"}, {"compound_id": 3229107, "pref_name": "2-BROMO-4-CHLORO-4'-FLUOROBUTYROPHENONE", "inchikey": "LTDBFRKGDVLQLR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9BrClFO/c11-9(5-6-12)10(14)7-1-3-8(13)4-2-7/h1-4,9H,5-6H2", "smiles": "O=C(C1=CC=C(F)C=C1)C(Br)CCCl"}, {"compound_id": 3234024, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N,N'-(2,5-DIMETHYL-1,4-PHENYLENE)BIS[4-[2-(5-CHLORO-2-METHYLPHENYL)DIAZENYL]-3-HYDROXY-", "inchikey": "RUASBGDJNNJFOJ-UHFFFAOYSA-N", "smiles": "Cc1ccc(Cl)cc1N=Nc1c(O)c(cc2ccccc21)C(=O)Nc1cc(C)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3C)c2O)cc1C"}, {"compound_id": 3217231, "pref_name": "GLYCERIDES, C18 MONO", "inchikey": "WWTTXMMZHOBTAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h21,23-24H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O"}, {"compound_id": 3210942, "pref_name": "JERVINE", "inchikey": "CLEXYFLHGFJONT-DNMILWOZSA-N", "inchi": "InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1", "smiles": "CC1C2NCC(C)CC2OC11CCC2C3CC=C4CC(O)CCC4(C)C3C(=O)C2=C1C"}, {"compound_id": 3448566, "pref_name": "RAC-N-(2-FURYLMETHYL)-2-ACETYLAMINO-2-ETHOXYCARBONYL-3-(2-FURYL)-PROPANAMIDE", "inchikey": "NHEINUFLJJQKTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O6/c1-3-23-16(22)17(19-12(2)20,10-13-6-4-8-24-13)15(21)18-11-14-7-5-9-25-14/h4-9H,3,10-11H2,1-2H3,(H,18,21)(H,19,20)", "smiles": "CCOC(=O)C(Cc1occc1)(NC(=O)C)C(=O)NCc2occc2"}, {"compound_id": 3455242, "pref_name": "(R,E)-N-(2-METHYLBUTYL)UNDECA-2-EN-8,10-DIYNAMIDE", "inchikey": "GVXYCOGZGQWTFZ-RDRICISKSA-N", "inchi": "InChI=1S/C16H23NO/c1-4-6-7-8-9-10-11-12-13-16(18)17-14-15(3)5-2/h1,12-13,15H,5,8-11,14H2,2-3H3,(H,17,18)/b13-12+/t15-/m1/s1", "smiles": "CC[C@@H](C)CNC(=O)\\C=C\\CCCCC#CC#C"}, {"compound_id": 3433136, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-PHENYLETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "GWWBEUPHTHEXPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27ClN4O2S/c1-16-13-14-20(15-21(16)26)30(25(32)23-17(2)28-29-33-23)22(18-9-5-3-6-10-18)24(31)27-19-11-7-4-8-12-19/h3,5-6,9-10,13-15,19,22H,4,7-8,11-12H2,1-2H3,(H,27,31)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3ccccc3)C(=O)c4snnc4C"}, {"compound_id": 3230566, "pref_name": "DARGLITAZONE", "inchikey": "QQKNSPHAFATFNQ-FQEVSTJZSA-N", "inchi": "InChI=1S/C23H20N2O4S/c1-14-18(24-22(29-14)17-5-3-2-4-6-17)11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20/h2-10,20H,11-13H2,1H3,(H,25,27,28)/t20-/m0/s1", "smiles": "Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1"}, {"compound_id": 3454267, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(2-IODOBENZOYL)BENZOHYDRAZIDE", "inchikey": "PUHBZYAKYDZFIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClIN2O2/c1-18(2,3)22(17(24)12-8-4-6-10-14(12)19)21-16(23)13-9-5-7-11-15(13)20/h4-11H,1-3H3,(H,21,23)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1I)C(=O)c2ccccc2Cl"}, {"compound_id": 3448342, "pref_name": "2-MESITYL-5-METHYLTETRAHYDRO-1H-PYRAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DIONE", "inchikey": "ZMXHUQUFBZXJOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O2/c1-10-8-11(2)14(12(3)9-10)15-16(20)18-7-5-6-13(4)19(18)17(15)21/h8-9,13,15H,5-7H2,1-4H3", "smiles": "CC1CCCN2N1C(=O)C(C2=O)c3c(C)cc(C)cc3C"}, {"compound_id": 3249444, "pref_name": "ACETIC ACID, (2,6-DIMETHYLPHENOXY)- (9CI)", "inchikey": "MLBCURLNKYKBEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)", "smiles": "Cc1cccc(c1OCC(=O)O)C"}, {"compound_id": 3212325, "pref_name": "TRIBUTYLSTANNYL BENZOATE", "inchikey": "JUEAPPHORMOWPK-UHFFFAOYSA-M", "inchi": "InChI=1/C7H6O2.3C4H9.Sn/c8-7(9)6-4-2-1-3-5-6;3*1-3-4-2;/h1-5H,(H,8,9);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC19H32O2Sn/c1-4-7-15-22(16-8-5-2,17-9-6-3)21-19(20)18-13-11-10-12-14-18/h10-14H,4-9,15-17H2,1-3H3", "smiles": "O=C(O[Sn](CCCC)(CCCC)CCCC)C=1C=CC=CC1"}, {"compound_id": 3235894, "pref_name": "DIETHYL N-(4-AMINOBENZOYL)-L-GLUTAMATE", "inchikey": "RJXFBLRRPYBPTM-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H22N2O5/c1-3-22-14(19)10-9-13(16(21)23-4-2)18-15(20)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10,17H2,1-2H3,(H,18,20)/t13-/m1/s1", "smiles": "CCOC(=O)CCC(NC(=O)c1ccc(N)cc1)C(=O)OCC"}, {"compound_id": 3208831, "pref_name": "C14, 8 EO CARBOXYMETHYLATED ACID", "inchikey": "LGHNXQWSLFEECP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-33-15-16-34-17-18-35-19-20-36-21-22-37-23-24-38-25-26-39-27-28-40-29-30(31)32/h2-29H2,1H3,(H,31,32)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3449897, "pref_name": "RAC-(E)-2-(2-((1-(3,4-DIMETHYLPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "PPHWXHRZICKOOS-XQNSMLJCSA-N", "inchi": "InChI=1S/C21H26N2O3/c1-14-10-11-17(12-15(14)2)16(3)23-26-13-18-8-6-7-9-19(18)20(25-5)21(24)22-4/h6-12,20H,13H2,1-5H3,(H,22,24)/b23-16+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccc(C)c(C)c2"}, {"compound_id": 3219876, "pref_name": "THIAZOPYR", "inchikey": "YIJZJEYQBAAWRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3", "smiles": "FC(F)c2nc(c(C/1=N/CCS1)c(c2C(=O)OC)CC(C)C)C(F)(F)F"}, {"compound_id": 3195047, "pref_name": "(BROMOMETHYL)CHLORODIMETHYLSILANE", "inchikey": "CAURZYXCQQWBJO-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8BrClSi/c1-6(2,5)3-4/h3H2,1-2H3", "smiles": "Cl[Si](C)(C)CBr"}, {"compound_id": 3435451, "pref_name": "N-(2-(2-BENZYLHYDRAZINECARBONYL)-6-METHYLPHENYL)-3-CHLORO-2,2-DIMETHYLPROPANAMIDE", "inchikey": "HIQKQVOZHMLVDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3O2/c1-14-8-7-11-16(17(14)23-19(26)20(2,3)13-21)18(25)24-22-12-15-9-5-4-6-10-15/h4-11,22H,12-13H2,1-3H3,(H,23,26)(H,24,25)", "smiles": "Cc1cccc(C(=O)NNCc2ccccc2)c1NC(=O)C(C)(C)CCl"}, {"compound_id": 3253442, "pref_name": "COTARNINE PHTHALATE", "inchikey": "LJOMNEPMQLHJID-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NO4.C8H6O4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14;9-7(10)5-3-1-2-4-6(5)8(11)12/h5,12,14H,3-4,6H2,1-2H3;1-4H,(H,9,10)(H,11,12)", "smiles": "COc1c2OCOc2cc3CCN(C)C(O)c13.OC(=O)c4ccccc4C(=O)O"}, {"compound_id": 3443868, "pref_name": "N'-(9-FLUORO-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-7-OXO-3,7-DIHYDRO-2H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-CARBONYL)FORMOHYDRAZONIC ACID", "inchikey": "XECJTZCQCALEON-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN5O4/c1-11-9-29-18-15-12(7-14(20)16(18)24-5-3-23(2)4-6-24)17(27)13(8-25(11)15)19(28)22-21-10-26/h7-8,10-11H,3-6,9H2,1-2H3,(H,21,26)(H,22,28)", "smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)N\\N=C\\O"}, {"compound_id": 3443485, "pref_name": "RAC-EPOCARBAZOLIN A", "inchikey": "JFHJFCCMTNIENN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO4/c1-11(2)7-8-22(4)21(27-22)17-12(3)16(26)9-14-18-13(10-24)5-6-15(25)20(18)23-19(14)17/h5-6,9,11,21,23-26H,7-8,10H2,1-4H3", "smiles": "CC(C)CCC1(C)OC1c2c(C)c(O)cc3c2[nH]c4c(O)ccc(CO)c34"}, {"compound_id": 3202086, "pref_name": "1-(2-CHLOROETHOXY)PROPANE", "inchikey": "BHDSGQOSIWVMJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11ClO/c1-2-4-7-5-3-6/h2-5H2,1H3", "smiles": "CCCOCCCl"}, {"compound_id": 2122866, "pref_name": "ACETYLCYSTEINE", "inchikey": "PWKSKIMOESPYIA-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1", "smiles": "CC(=O)N[C@@H](CS)C(=O)O"}, {"compound_id": 3248121, "pref_name": "CAERULEIN", "inchikey": "YRALAIOMGQZKOW-HYAOXDFASA-N", "inchi": "InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O"}, {"compound_id": 3430699, "pref_name": "6-(2-(4-FLUOROPHENYL)-2-(METHOXYIMINO)ETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "WNPVKJAWZGIJBE-QLYXXIJNSA-N", "inchi": "InChI=1S/C24H18FNO4/c1-28-26-21(16-7-9-18(25)10-8-16)15-29-19-11-12-23-20(13-19)22(27)14-24(30-23)17-5-3-2-4-6-17/h2-14H,15H2,1H3/b26-21-", "smiles": "CO\\N=C(\\COc1ccc2OC(=CC(=O)c2c1)c3ccccc3)/c4ccc(F)cc4"}, {"compound_id": 3208203, "pref_name": "2-PYRIDYLFORMALDEHYDE SEMICARBAZONE", "inchikey": "IOVVDRDEXYHYNT-BJMVGYQFSA-N", "inchi": "InChI=1/C7H8N4O/c8-7(12)11-10-5-6-3-1-2-4-9-6/h1-5H,(H3,8,11,12)", "smiles": "O=C(N)NN=CC1=NC=CC=C1"}, {"compound_id": 3431269, "pref_name": "5,7-HYDROXY-3',4'-METHYLENEDIOXY-AURONE ", "inchikey": "RDEBPSOWBRMJTO-CPSFFCFKSA-N", "inchi": "InChI=1S/C16H10O6/c17-9-5-10(18)15-13(6-9)22-14(16(15)19)4-8-1-2-11-12(3-8)21-7-20-11/h1-6,17-18H,7H2/b14-4-", "smiles": "Oc1cc(O)c2C(=O)\\C(=C\\c3ccc4OCOc4c3)\\Oc2c1"}, {"compound_id": 3201714, "pref_name": "6-METHYLPYRIDINE-2-ETHANOL", "inchikey": "QJHOHDKABVJMEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-7-3-2-4-8(9-7)5-6-10/h2-4,10H,5-6H2,1H3", "smiles": "Cc1cccc(CCO)n1"}, {"compound_id": 3447966, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(O-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "GQGYGSNLUXFCRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O2/c1-4-17-19(22)20(25(3)24-17)21(26)23-13-15-9-11-16(12-10-15)27-18-8-6-5-7-14(18)2/h5-12H,4,13H2,1-3H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccccc3C)cc2)c1Cl"}, {"compound_id": 3442625, "pref_name": "ETHYL 2-(5-(4-(2-BROMOETHOXY)BENZYL)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "ZZERUIWDLBKQOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18BrNO5S/c1-2-22-14(19)10-18-15(20)13(24-16(18)21)9-11-3-5-12(6-4-11)23-8-7-17/h3-6,13H,2,7-10H2,1H3", "smiles": "CCOC(=O)CN1C(=O)SC(Cc2ccc(OCCBr)cc2)C1=O"}, {"compound_id": 3216273, "pref_name": "ETHYL PROTOCATECHUATE", "inchikey": "KBPUBCVJHFXPOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(O)c(O)c1"}, {"compound_id": 3450384, "pref_name": "3-(3,4-DIMETHYLPHENYL)-N-PHENETHYL-3-(PYRIDIN-4-YL)ACRYLAMIDE", "inchikey": "PVSQUEFFXNLPFS-HAVVHWLPSA-N", "inchi": "InChI=1S/C24H24N2O/c1-18-8-9-22(16-19(18)2)23(21-11-13-25-14-12-21)17-24(27)26-15-10-20-6-4-3-5-7-20/h3-9,11-14,16-17H,10,15H2,1-2H3,(H,26,27)/b23-17+", "smiles": "Cc1ccc(cc1C)\\C(=C\\C(=O)NCCc2ccccc2)\\c3ccncc3"}, {"compound_id": 2123691, "pref_name": "DICYCLOMINE HYDROCHLORIDE", "inchikey": "GUBNMFJOJGDCEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H35NO2.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h17H,3-16H2,1-2H3;1H", "smiles": "CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl"}, {"compound_id": 3254471, "pref_name": "1,1,1-TRIFLUOROPENTANE-2,4-DIONE", "inchikey": "SHXHPUAKLCCLDV-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3", "smiles": "O=C(C)CC(=O)C(F)(F)F"}, {"compound_id": 3250711, "pref_name": "1-(2-METHOXYPROPOXY)-2-PROPANOL", "inchikey": "FOLPKOWCPVGUCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O3/c1-6(8)4-10-5-7(2)9-3/h6-8H,4-5H2,1-3H3", "smiles": "COC(C)COCC(C)O"}, {"compound_id": 3260290, "pref_name": "2,5-DIMETHYL-1H-INDOLE", "inchikey": "ZFLFWZRPMDXJCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N/c1-7-3-4-10-9(5-7)6-8(2)11-10/h3-6,11H,1-2H3", "smiles": "Cc1cc2cc(C)ccc2[nH]1"}, {"compound_id": 3252153, "pref_name": "BENZOIC ANHYDRIDE", "inchikey": "CHIHQLCVLOXUJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H", "smiles": "O=C(OC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3198448, "pref_name": "ETHYL 10,11-DIIODOUNDEC-10-ENOATE", "inchikey": "IUWRZBSPIGLBRX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22I2O2/c1-2-17-13(16)10-8-6-4-3-5-7-9-12(15)11-14/h11H,2-10H2,1H3", "smiles": "O=C(OCC)CCCCCCCCC(I)=CI"}, {"compound_id": 3458327, "pref_name": "(2E,4E)-5-(1,3-BENZODIOXOL-5-YL)-N-(4-BROMOPHENYL)PENTA-2,4-DIENAMIDE", "inchikey": "KPYKTJZLRGBKTQ-ZPUQHVIOSA-N", "inchi": "InChI=1S/C18H14BrNO3/c19-14-6-8-15(9-7-14)20-18(21)4-2-1-3-13-5-10-16-17(11-13)23-12-22-16/h1-11H,12H2,(H,20,21)/b3-1+,4-2+", "smiles": "Brc1ccc(NC(=O)\\C=C\\C=C\\c2ccc3OCOc3c2)cc1"}, {"compound_id": 3123128, "pref_name": "ZETELETINIB", "inchikey": "KOLQINCWMXQEOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23F3N4O4/c1-24(2,25(26,27)28)21-11-23(36-32-21)31-22(33)7-14-5-6-17(29-12-14)16-8-15-9-19(34-3)20(35-4)10-18(15)30-13-16/h5-6,8-13H,7H2,1-4H3,(H,31,33)", "smiles": "COc1cc2cc(-c3ccc(CC(=O)Nc4cc(C(C)(C)C(F)(F)F)no4)cn3)cnc2cc1OC"}, {"compound_id": 3208924, "pref_name": "AZIRIDINE, 1-(PHENYLSULFONYL)-", "inchikey": "AXWKGBIMVDATLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2S/c10-12(11,9-6-7-9)8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "O=S(=O)(N1CC1)c1ccccc1"}, {"compound_id": 3259584, "pref_name": "CIS-VACCENIC ACID", "inchikey": "UWHZIFQPPBDJPM-FPLPWBNLSA-N", "inchi": "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-", "smiles": "CCCCCC/C=CCCCCCCCCCC(=O)O"}, {"compound_id": 3242759, "pref_name": "ALONACIC", "inchikey": "FWRHVNGHMPEEOH-MLWJPKLSSA-N", "inchi": "InChI=1S/C9H16N2O3S/c1-6-11-7(5-15-6)9(13)10-4-3-8(12)14-2/h6-7,11H,3-5H2,1-2H3,(H,10,13)/t6?,7-/m0/s1", "smiles": "COC(=O)CCNC(=O)[C@@H]1CSC(C)N1"}, {"compound_id": 3205536, "pref_name": "(Z)-3-HEXENYL DECANOATE", "inchikey": "APSRJAGZYONPLL-VURMDHGXSA-N", "inchi": "InChI=1/C16H30O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h6,8H,3-5,7,9-15H2,1-2H3", "smiles": "O=C(OCCC=CCC)CCCCCCCCC"}, {"compound_id": 3252629, "pref_name": "BIS(DIMETHYLAMINOTHIOCARBONYL) DISULFIDE", "inchikey": "KUAZQDVKQLNFPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3", "smiles": "CN(C)C(=S)SSC(=S)N(C)C"}, {"compound_id": 3239309, "pref_name": "MOGUISTEINE", "inchikey": "WSYVIAQNTFPTBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3", "smiles": "CCOC(=O)CC(=O)N1CCSC1COc2ccccc2OC"}, {"compound_id": 3443969, "pref_name": "DIMETHYL{[(4S*,5S*)-5-METHYL-2,2-DIPHENYL-L,3-DIOXOLAN-4-YL]METHYL}SULFONIUM PERCHLORATE", "inchikey": "PGEDGOCKPOWJQD-QVNYQEOOSA-M", "inchi": "InChI=1S/C19H23O2S.ClHO4/c1-15-18(14-22(2)3)21-19(20-15,16-10-6-4-7-11-16)17-12-8-5-9-13-17;2-1(3,4)5/h4-13,15,18H,14H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/t15-,18+;/m0./s1", "smiles": "C[C@@H]1OC(O[C@@H]1C[S+](C)C)(c2ccccc2)c3ccccc3.[O-]Cl(=O)(=O)=O"}, {"compound_id": 3438816, "pref_name": "9-(4-PENTYLPIPERAZINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "BHIKZGNFFUUMPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N3O2S/c1-2-3-4-8-24-9-11-25(12-10-24)22(27)16-5-6-20-18(14-16)17-7-13-28-15-19(17)21(26)23-20/h5-6,14H,2-4,7-13,15H2,1H3,(H,23,26)", "smiles": "CCCCCN1CCN(CC1)C(=O)c2ccc3NC(=O)C4=C(CCSC4)c3c2"}, {"compound_id": 3202338, "pref_name": "4,6(1H,5H)-PYRIMIDINEDIONE, 5-ETHYLDIHYDRO-2-THIOXO-", "inchikey": "BILGEDJBYOAIMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2S/c1-2-3-4(9)7-6(11)8-5(3)10/h3H,2H2,1H3,(H2,7,8,9,10,11)", "smiles": "CCC1C(=O)NC(=S)NC1=O"}, {"compound_id": 3454242, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-ETHYLBENZOYL)BENZOHYDRAZIDE", "inchikey": "PYGCFNZDSHYQIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O2/c1-5-14-10-12-15(13-11-14)18(24)22-23(20(2,3)4)19(25)16-8-6-7-9-17(16)21/h6-13H,5H2,1-4H3,(H,22,24)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C"}, {"compound_id": 3210805, "pref_name": "2-QUINOXALINOL, 3-METHYL-", "inchikey": "BMIMNRPAEPIYDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)", "smiles": "CC1=NC2=CC=CC=C2NC1=O"}, {"compound_id": 3454166, "pref_name": "4-CHLORO-3-ETHYL-N-((6-ISOPROPYLPYRIDIN-3-YL)METHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "XTVCLLCHOHJBRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN4O/c1-5-12-14(17)15(21(4)20-12)16(22)19-9-11-6-7-13(10(2)3)18-8-11/h6-8,10H,5,9H2,1-4H3,(H,19,22)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(nc2)C(C)C)c1Cl"}, {"compound_id": 3222498, "pref_name": "[R-(R*,R*)]-2-[2-[1-(P-CHLOROPHENYL)-1-PHENYLETHOXY]ETHYL]-1-METHYLPYRROLIDINIUM HYDROGEN FUMARATE", "inchikey": "YNNUSGIPVFPVBX-NHCUHLMSSA-N", "inchi": "InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1", "smiles": "CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3.OC(=O)C=CC(O)=O;OC(=O)C=CC(O)=O.CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1;CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1"}, {"compound_id": 3249709, "pref_name": "(1S-(1ALPHA,2BETA,5ALPHA))-5-(ISOPROPYL)-2-METHYLCYCLOHEXYL ACETATE", "inchikey": "JAKFDYGDDRCJLY-DLOVCJGASA-N", "inchi": "InChI=1S/C12H22O2/c1-4-12(13)14-11-7-5-6-10(8-11)9(2)3/h9-11H,4-8H2,1-3H3/t10-,11+/m0/s1", "smiles": "CCC(=O)O[C@@H]1CCC[C@@H](C1)C(C)C"}, {"compound_id": 3435547, "pref_name": "2-(3-(3,5-DIHYDROXY-4-((E)-3-METHYLBUT-1-ENYL)STYRYL)-5-OXO-2,5-DIHYDROFURAN-2-YL)ACETIC ACID", "inchikey": "CFGAXJGTRRBMTC-UTTVJGTNSA-N", "inchi": "InChI=1S/C19H20O6/c1-11(2)3-6-14-15(20)7-12(8-16(14)21)4-5-13-9-19(24)25-17(13)10-18(22)23/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23)/b5-4+,6-3+", "smiles": "CC(C)\\C=C\\c1c(O)cc(\\C=C\\C2=CC(=O)OC2CC(=O)O)cc1O"}, {"compound_id": 3445593, "pref_name": "6,8-DIBROMO2-PHENYL-3-(5-CHLOROBENZOTHIAZOL-2-YL)-4[3H]-QUINAZOLINONE", "inchikey": "YZJYRNKBFMETQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H10Br2ClN3OS/c22-12-8-14-18(15(23)9-12)26-19(11-4-2-1-3-5-11)27(20(14)28)21-25-16-10-13(24)6-7-17(16)29-21/h1-10H", "smiles": "Clc1ccc2sc(nc2c1)N3C(=O)c4cc(Br)cc(Br)c4N=C3c5ccccc5"}, {"compound_id": 3210648, "pref_name": "N1 C9 ALKANOLAMIDE", "inchikey": "QWJKOSGGYVUJBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23NO2/c1-2-3-4-5-6-7-8-11(14)12-9-10-13/h13H,2-10H2,1H3,(H,12,14)", "smiles": "OCCNC(CCCCCCCC)=O"}, {"compound_id": 3251079, "pref_name": "1,3-DICHLORODIBENZO-P-DIOXIN", "inchikey": "AZYJYMAKTBXNSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O2/c13-7-5-8(14)12-11(6-7)15-9-3-1-2-4-10(9)16-12/h1-6H", "smiles": "ClC1=CC(Cl)=C2OC3=CC=CC=C3OC2=C1"}, {"compound_id": 3194992, "pref_name": "3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-HYDROXYBENZENESULPHONAMIDE", "inchikey": "NHWBSZWMFRVBEV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15N5O4S/c1-10-15(16(23)21(20-10)11-5-3-2-4-6-11)19-18-13-9-12(26(17,24)25)7-8-14(13)22/h2-9,15,22H,1H3,(H2,17,24,25)", "smiles": "O=C1N(N=C(C)C1N=NC2=CC(=CC=C2O)S(=O)(=O)N)C=3C=CC=CC3"}, {"compound_id": 3235269, "pref_name": "GORALATIDE", "inchikey": "HJDRXEQUFWLOGJ-AJNGGQMLSA-N", "inchi": "InChI=1S/C20H33N5O9/c1-11(27)22-14(10-26)18(31)24-13(9-16(28)29)17(30)23-12(5-2-3-7-21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)/t12-,13-,14-,15-/m0/s1", "smiles": "CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(O)=O"}, {"compound_id": 3439000, "pref_name": "(Z)-N-(4-METHOXYPHENYL)-2-(4-(2,4-DIFLUOROBENZYLIDENE)-2-(4-FLUOROPHENYL)-5-OXO-4,5-DIHYDROIMIDAZOL-1-YL)PROPANAMIDE", "inchikey": "MPLRWYUXJRTYPD-QRVIBDJDSA-N", "inchi": "InChI=1S/C26H20F3N3O3/c1-15(25(33)30-20-9-11-21(35-2)12-10-20)32-24(16-3-6-18(27)7-4-16)31-23(26(32)34)13-17-5-8-19(28)14-22(17)29/h3-15H,1-2H3,(H,30,33)/b23-13-", "smiles": "COc1ccc(NC(=O)C(C)N2C(=O)\\C(=C\\c3ccc(F)cc3F)\\N=C2c4ccc(F)cc4)cc1"}, {"compound_id": 2133340, "pref_name": "COUMARIN", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H", "smiles": "O=c1ccc2ccccc2o1"}, {"compound_id": 3453509, "pref_name": "2-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-N-[3-(TRIFLUOROMETHYL)PHENYL]-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "JMKVSINXYNMKIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10F4N4OS/c17-9-4-5-12-11(7-9)13(14(25)22-12)23-24-15(26)21-10-3-1-2-8(6-10)16(18,19)20/h1-7H,(H2,21,24,26)(H,22,23,25)", "smiles": "Fc1ccc2NC(=O)\\C(=N/NC(=S)Nc3cccc(c3)C(F)(F)F)\\c2c1"}, {"compound_id": 3210110, "pref_name": "3,3'-DICHLORODIBENZOYL PEROXIDE", "inchikey": "XBDOGXHLESIJJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2O4/c15-11-5-1-3-9(7-11)13(17)19-20-14(18)10-4-2-6-12(16)8-10/h1-8H", "smiles": "Clc1cccc(c1)C(=O)OOC(=O)c1cc(Cl)ccc1"}, {"compound_id": 3222974, "pref_name": "5-[(BETA-D-GLUCOPYRANOSYLOXY)METHYL]-2-[(4RS)-4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]NICOTINIC ACID", "inchikey": "YYCWLOSSRKXBSC-DLIFEIRTSA-N", "inchi": "InChI=1S/C20H27N3O9/c1-8(2)20(3)19(30)22-16(23-20)12-10(17(28)29)4-9(5-21-12)7-31-18-15(27)14(26)13(25)11(6-24)32-18/h4-5,8,11,13-15,18,24-27H,6-7H2,1-3H3,(H,28,29)(H,22,23,30)/t11-,13-,14+,15-,18-,20?/m1/s1", "smiles": "CC(C)C1(C)N=C(NC1=O)c3ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3C(=O)O"}, {"compound_id": 3430424, "pref_name": "2-(2',3-EPOXY-1',3'-HEPTADIENYL)-6-HYDROXY-5-(3-METHYL-2-BUTENYL)BENZALDEHYDE ", "inchikey": "SBYYFNVKZGJIPR-VOTSOKGWSA-N", "inchi": "InChI=1S/C19H22O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h6-8,10-12,21H,4-5,9H2,1-3H3/b7-6+", "smiles": "CCC\\C=C\\c1oc2cc(CC=C(C)C)c(O)c(C=O)c2c1"}, {"compound_id": 3253537, "pref_name": "6-ETHYLTETRAHYDRO-2H-PYRAN-2-ONE", "inchikey": "JFVQYQDTHWLYHG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-2-6-4-3-5-7(8)9-6/h6H,2-5H2,1H3", "smiles": "O=C1OC(CC)CCC1"}, {"compound_id": 3440562, "pref_name": "3,15-DIDEACETYLCALONECTRIN", "inchikey": "AKZZRDOPCLFKIW-VUVWGQCBSA-N", "inchi": "InChI=1S/C16H24O4/c1-10-3-6-15(8-17)12(7-10)20-13-11(18)4-5-14(15,2)16(13)9-19-16/h7,11-13,17-18H,3-6,8-9H2,1-2H3/t11-,12-,13-,14-,15-,16-/m1/s1", "smiles": "CC1=C[C@H]2O[C@@H]3[C@H](O)CC[C@](C)([C@@]2(CO)CC1)[C@@]34CO4"}, {"compound_id": 2124408, "pref_name": "KETOTIFEN FUMARATE", "inchikey": "YNQQEYBLVYAWNX-WLHGVMLRSA-N", "inchi": "InChI=1S/C19H19NOS.C4H4O4/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+", "smiles": "CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3433866, "pref_name": "1-(2-CHLOROBENZOYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "XZXUQCCSCRKZJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O2/c1-11(2)19-14-9-5-6-10-15(14)20(17(19)22)16(21)12-7-3-4-8-13(12)18/h3-10H,1H2,2H3", "smiles": "CC(=C)N1C(=O)N(C(=O)c2ccccc2Cl)c3ccccc13"}, {"compound_id": 3209306, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(2,5-DICHLOROPHENYL)AZO]-3-HYDROXY-N-(2-METHYLPHENYL)-", "inchikey": "VMZHEMAZGRUVNX-UHFFFAOYSA-N", "inchi": "InChI=1/C24H17Cl2N3O2/c1-14-6-2-5-9-20(14)27-24(31)18-12-15-7-3-4-8-17(15)22(23(18)30)29-28-21-13-16(25)10-11-19(21)26/h2-13,30H,1H3,(H,27,31)", "smiles": "O=C(NC=1C=CC=CC1C)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4Cl)=C2O"}, {"compound_id": 3211862, "pref_name": "3,6-DIMETHYL-2,3,3A,4,5,7A-HEXAHYDRO-BENZOFURAN", "inchikey": "KBPPPUZMFQKLNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3", "smiles": "CC1COC2C1CCC(=C2)C"}, {"compound_id": 3428858, "pref_name": "2-((5-BUTYL-4-(4-(2-CARBOXYBENZAMIDO)BENZYL)-4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL)BENZOIC ACID ", "inchikey": "GYMMKEUZHUBKQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N4O5S/c1-2-3-12-25-31-32-29(39-18-20-8-4-5-9-22(20)27(35)36)33(25)17-19-13-15-21(16-14-19)30-26(34)23-10-6-7-11-24(23)28(37)38/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,34)(H,35,36)(H,37,38)", "smiles": "CCCCc1nnc(SCc2ccccc2C(=O)O)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3246699, "pref_name": "PYRROLIDINE-1-BUTYRYL CHLORIDE HYDROCHLORIDE", "inchikey": "WLENWSWMXQHHHP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14ClNO.ClH/c9-8(11)4-3-7-10-5-1-2-6-10;/h1-7H2;1H", "smiles": "Cl.O=C(Cl)CCCN1CCCC1"}, {"compound_id": 3453521, "pref_name": "ETHYL 3'-(((2R,3R)-3-((2S,3S)-3-HYDROXYBUTAN-2-YL)OXIRAN-2-YL)METHYL)BIPHENYL-3-CARBOXYLATE", "inchikey": "ODAMUZOWBAGWCD-VUEDXXQZSA-N", "inchi": "InChI=1S/C22H26O4/c1-4-25-22(24)19-10-6-9-18(13-19)17-8-5-7-16(11-17)12-20-21(26-20)14(2)15(3)23/h5-11,13-15,20-21,23H,4,12H2,1-3H3/t14-,15-,20+,21+/m0/s1", "smiles": "CCOC(=O)c1cccc(c1)c2cccc(C[C@H]3O[C@@H]3[C@@H](C)[C@H](C)O)c2"}, {"compound_id": 3433764, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2-METHOXYPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "JIKJIHXODJNBJD-ZOKPAGGWSA-N", "inchi": "InChI=1S/C17H17ClN6O3/c1-27-14-5-3-2-4-13(14)21-22-17(24(25)26)16-19-8-9-23(16)11-12-6-7-15(18)20-10-12/h2-7,10,19H,8-9,11H2,1H3/b17-16+,22-21+", "smiles": "COc1ccccc1N=N\\C(=C/2\\NCCN2Cc3ccc(Cl)nc3)\\[N+](=O)[O-]"}, {"compound_id": 3230269, "pref_name": "N-(2-(ACETYL(2-((1-OXOHEXADECYL)AMINO)ETHYL)AMINO)ETHYL)STEARAMIDE", "inchikey": "QVRVJWAIJCTHPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H79N3O3/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-40(46)42-35-37-43(38(3)44)36-34-41-39(45)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h4-37H2,1-3H3,(H,41,45)(H,42,46)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCC)C(=O)C"}, {"compound_id": 3439120, "pref_name": "4-(1-(THIOPHEN-3-YL)BUT-3-ENYLAMINO)BENZONITRILE", "inchikey": "PJMUQPXWKKRTKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2S/c1-2-3-15(13-8-9-18-11-13)17-14-6-4-12(10-16)5-7-14/h2,4-9,11,15,17H,1,3H2", "smiles": "C=CCC(Nc1ccc(cc1)C#N)c2ccsc2"}, {"compound_id": 3252177, "pref_name": "BUTAN-2-ONE O,O',O''-((3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)SILYLIDYNE)OXIME", "inchikey": "ZISUJVTZTBMJQZ-JSOHPWBTSA-N", "inchi": "InChI=1S/C20H28F13N3O3Si/c1-7-12(4)34-37-40(38-35-13(5)8-2,39-36-14(6)9-3)11-10-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h7-11H2,1-6H3/b34-12+,35-13+,36-14+", "smiles": "CCC(C)=NO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(ON=C(/C)CC)ON=C(/C)CC"}, {"compound_id": 3216972, "pref_name": "1-CYANO-3-METHYLTHIOUREA, MONOSODIUM SALT", "inchikey": "QIIQPLHVXQXRGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3S/c1-5-3(7)6-2-4/h1H3,(H2,5,6,7)", "smiles": "[Na+].C[N-]C(=S)NC#N"}, {"compound_id": 3211373, "pref_name": "TRITYL ISOTHIOCYANATE", "inchikey": "ZPZHAUXTGFNYTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NS/c22-16-21-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H", "smiles": "S=C=NC(c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3454219, "pref_name": "N,N'-(3,3'-((E)-BUT-2-ENE-1,4-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "BVBYGIXYMAUMRQ-MKKRFYIUSA-N", "inchi": "InChI=1S/C22H24Cl2N10O4/c23-19-5-3-17(13-25-19)15-31-11-9-29(21(31)27-33(35)36)7-1-2-8-30-10-12-32(22(30)28-34(37)38)16-18-4-6-20(24)26-14-18/h1-6,13-14H,7-12,15-16H2/b2-1+,27-21+,28-22+", "smiles": "[O-][N+](=O)\\N=C\\1/N(C\\C=C\\CN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3219921, "pref_name": "2,2,2-TRIBROMOETHYL 5-OXO-L-PROLINATE", "inchikey": "NSUUOPICYTUVAM-BYPYZUCNSA-N", "inchi": "InChI=1S/C7H8Br3NO3/c8-7(9,10)3-14-6(13)4-1-2-5(12)11-4/h4H,1-3H2,(H,11,12)/t4-/m0/s1", "smiles": "BrC(Br)(Br)COC(=O)[C@@H]1CCC(=O)N1"}, {"compound_id": 3199797, "pref_name": "INOSINE 2',3',5'-TRIACETATE", "inchikey": "SFEQTFDQPJQUJM-XNIJJKJLSA-N", "inchi": "InChI=1/C16H18N4O8/c1-7(21)25-4-10-12(26-8(2)22)13(27-9(3)23)16(28-10)20-6-19-11-14(20)17-5-18-15(11)24/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,24)", "smiles": "O=C(OCC1OC(N2C=NC=3C(O)=NC=NC32)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3226574, "pref_name": "ENDO-2-(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)-4,5-XYLENOL", "inchikey": "RNRHMQWZFJXKLZ-DHSIGJKJSA-N", "inchi": "InChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15-,18+/m0/s1", "smiles": "Cc1cc(O)c(cc1C)[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C;CC1=CC(O)=C(C=C1C)[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C"}, {"compound_id": 3196036, "pref_name": "12'-APO-BETA,PSI-CAROTENAL", "inchikey": "BQTOMHXDSCUCFR-PHPDKTIJSA-N", "inchi": "InChI=1S/C25H34O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,19H,10,15,18H2,1-6H3/b8-7+,13-9+,17-16+,20-11+,21-14+,22-12+", "smiles": "CC(C=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C"}, {"compound_id": 3230904, "pref_name": "DISODIUM TETRABROMOPHTHALATE", "inchikey": "UTNQAECQSKUEGD-UHFFFAOYSA-L", "inchi": "InChI=1/C8H2Br4O4.2Na/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;;/h(H,13,14)(H,15,16);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]C(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)[O-]"}, {"compound_id": 3209125, "pref_name": "(Z)-N-[2-[(2-AMINOETHYL)AMINO]ETHYL]-9-OCTADECENAMIDE", "inchikey": "FUJIFZPMNJHIDG-KTKRTIGZSA-N", "inchi": "InChI=1/C22H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)25-21-20-24-19-18-23/h9-10,24H,2-8,11-21,23H2,1H3,(H,25,26)", "smiles": "O=C(NCCNCCN)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3443011, "pref_name": "DIMETHYL 4'-((1,2'-DIMETHYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)METHYL)BIPHENYL-2,4-DICARBOXYLATE", "inchikey": "JMQAFQQADGBTEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H28N4O4/c1-20-34-28-16-14-23(31-35-27-7-5-6-8-29(27)36(31)2)18-30(28)37(20)19-21-9-11-22(12-10-21)25-15-13-24(32(38)40-3)17-26(25)33(39)41-4/h5-18H,19H2,1-4H3", "smiles": "COC(=O)c1ccc(c2ccc(Cn3c(C)nc4ccc(cc34)c5nc6ccccc6n5C)cc2)c(c1)C(=O)OC"}, {"compound_id": 3216097, "pref_name": "C9 ALCOHOL, PREDOMINATELY LINEAR, 18 EO", "inchikey": "DXAXSKJDZSTLRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H92O19/c1-2-3-4-5-6-7-8-10-47-12-14-49-16-18-51-20-22-53-24-26-55-28-30-57-32-34-59-36-38-61-40-42-63-44-45-64-43-41-62-39-37-60-35-33-58-31-29-56-27-25-54-23-21-52-19-17-50-15-13-48-11-9-46/h46H,2-45H2,1H3", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3239490, "pref_name": "BENZOYL CHLORIDE, 4-(HEXYLOXY)-", "inchikey": "DQQOONVCLQZWOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClO2/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3", "smiles": "CCCCCCOc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3450673, "pref_name": "1-(3-CHLOROPHENOXY)BUTAN-2-YL BENZYL(FORMYL)CARBAMATE", "inchikey": "MKXVWSRVZYPTMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO4/c1-2-17(13-24-18-10-6-9-16(20)11-18)25-19(23)21(14-22)12-15-7-4-3-5-8-15/h3-11,14,17H,2,12-13H2,1H3", "smiles": "CCC(COc1cccc(Cl)c1)OC(=O)N(Cc2ccccc2)C=O"}, {"compound_id": 3228080, "pref_name": "[2AS-(2AA,4AA,5A,7BA)]-5-(\u00df-D-GLUCOPYRANOSYLOXY)-2A,4A,5,7B-TETRAHYDRO-1-OXO-1H-2,6-DIOXACYCLOPENT[CD]INDEN-4-YLMETHYL ACETATE", "inchikey": "IBIPGYWNOBGEMH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3", "smiles": "O=C1OC2C=C(COC(=O)C)C3C(OC=C1C23)OC4OC(CO)C(O)C(O)C4O"}, {"compound_id": 3217157, "pref_name": "2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL ISOCYANATE", "inchikey": "DURXSPOWVBWKMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2O/c1-9(2)5-8(11-7-13)6-10(3,4)12-9/h8,12H,5-6H2,1-4H3", "smiles": "CC1(C)CC(CC(C)(C)N1)N=C=O"}, {"compound_id": 3433912, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(4-METHOXYPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "OVTOTQFZDRTYJX-ZOKPAGGWSA-N", "inchi": "InChI=1S/C17H17ClN6O3/c1-27-14-5-3-13(4-6-14)21-22-17(24(25)26)16-19-8-9-23(16)11-12-2-7-15(18)20-10-12/h2-7,10,19H,8-9,11H2,1H3/b17-16+,22-21+", "smiles": "COc1ccc(cc1)N=N\\C(=C/2\\NCCN2Cc3ccc(Cl)nc3)\\[N+](=O)[O-]"}, {"compound_id": 3226955, "pref_name": "2-(2,4-BIS(1,1-DIMETHYLETHYL)PHENOXY)-N-(3,5-DICHLORO-4-ETHYL-2-HYDROXYPHENYL)-HEXANAMIDE", "inchikey": "SKVLTVVEHFKQNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H39Cl2NO3/c1-9-11-12-23(26(33)31-21-16-20(29)18(10-2)24(30)25(21)32)34-22-14-13-17(27(3,4)5)15-19(22)28(6,7)8/h13-16,23,32H,9-12H2,1-8H3,(H,31,33)", "smiles": "CCCCC(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(=O)Nc1cc(Cl)c(CC)c(Cl)c1O"}, {"compound_id": 3445721, "pref_name": "(S)-3-(4-BUTYLPHENYL)-1-(FURAN-2-YL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "WVGJXKRBIUKOHP-GPDNFFQDSA-N", "inchi": "InChI=1S/C26H32N2O7/c1-5-6-8-16-10-12-17(13-11-16)27-19(29)15-18(28(25(27)30)20-9-7-14-32-20)21-22(31-4)23-24(33-21)35-26(2,3)34-23/h7,9-14,18,21-24H,5-6,8,15H2,1-4H3/t18-,21+,22-,23+,24+/m0/s1", "smiles": "CCCCc1ccc(cc1)N2C(=O)C[C@@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)N(C2=O)c5occc5"}, {"compound_id": 3208785, "pref_name": "PHENOL, 4,4'-[2,2,2-TRIFLUORO-1-(TRIFLUOROMETHYL)ETHYLIDENE]BIS[2-AMINO-", "inchikey": "MSTZGVRUOMBULC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F6N2O2/c16-14(17,18)13(15(19,20)21,7-1-3-11(24)9(22)5-7)8-2-4-12(25)10(23)6-8/h1-6,24-25H,22-23H2", "smiles": "NC1=C(O)C=CC(=C1)C(C1=CC(N)=C(O)C=C1)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3252353, "pref_name": "ETEROBARB", "inchikey": "DACOQFZGGLCXMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O5/c1-4-16(12-8-6-5-7-9-12)13(19)17(10-22-2)15(21)18(11-23-3)14(16)20/h5-9H,4,10-11H2,1-3H3", "smiles": "CCC1(C(=O)N(COC)C(=O)N(COC)C1=O)c2ccccc2"}, {"compound_id": 3231818, "pref_name": "OCTANE, 1,1-DIETHOXY-", "inchikey": "BRKIPAWFUDCCOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h12H,4-11H2,1-3H3", "smiles": "CCCCCCCC(OCC)OCC"}, {"compound_id": 3446409, "pref_name": "METHYL 2-(5-(4-HYDROXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "MQXAKQCBYIQNQF-POHAHGRESA-N", "inchi": "InChI=1S/C13H11NO5S/c1-19-11(16)7-14-12(17)10(20-13(14)18)6-8-2-4-9(15)5-3-8/h2-6,15H,7H2,1H3/b10-6-", "smiles": "COC(=O)CN1C(=O)S\\C(=C/c2ccc(O)cc2)\\C1=O"}, {"compound_id": 3241282, "pref_name": "PROPANENITRILE, 3-(ISOOCTYLOXY)-", "inchikey": "AWHYNDJDMUDNAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO/c1-11(2)7-4-3-5-9-13-10-6-8-12/h11H,3-7,9-10H2,1-2H3", "smiles": "CC(C)CCCCCOCCC#N"}, {"compound_id": 3201835, "pref_name": "3(2H)-ISOTHIAZOLONE, 4,5-DICHLORO-2-CYCLOHEXYL-", "inchikey": "JRQLZCFSWYQHPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl2NOS/c10-7-8(11)14-12(9(7)13)6-4-2-1-3-5-6/h6H,1-5H2", "smiles": "ClC1=C(Cl)C(=O)N(S1)C2CCCCC2"}, {"compound_id": 3258291, "pref_name": "DIMETHYL [[2-ETHYL-2-[[[[[5-ISOCYANATO-1(OR5)-(METHOXYCARBONYL)PENTYL]AMINO]CARBONYL]OXY]METHYL]PROPANE-1,3-DIYL]BIS(OXYCARBONYLIMINO)]BIS(ISOCYANATOHEXANOATE)", "inchikey": "SEHCMLWYKBQWST-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H50N6O15/c1-5-33(18-52-30(46)34-15-9-6-12-24(37-21-40)27(43)49-2,19-53-31(47)35-16-10-7-13-25(38-22-41)28(44)50-3)20-54-32(48)36-17-11-8-14-26(39-23-42)29(45)51-4/h24-26H,5-20H2,1-4H3,(H,34,46)(H,35,47)(H,36,48)", "smiles": "CCC(COC(=O)NCCCCC(N=C=O)C(=O)OC)(COC(=O)NCCCCC(N=C=O)C(=O)OC)COC(=O)NCCCCC(N=C=O)C(=O)OC"}, {"compound_id": 3248672, "pref_name": "2-BROMOPROPIOPHENONE", "inchikey": "WPDWOCRJBPXJFM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9BrO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3", "smiles": "O=C(C=1C=CC=CC1)C(Br)C"}, {"compound_id": 3432043, "pref_name": "3-(3,4-DIMETHOXYPHENYL)-1-(THIOPHEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "FLHBTIDYDRABCO-FNORWQNLSA-N", "inchi": "InChI=1S/C15H14O3S/c1-17-13-8-6-11(10-14(13)18-2)5-7-12(16)15-4-3-9-19-15/h3-10H,1-2H3/b7-5+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccs2)cc1OC"}, {"compound_id": 3244597, "pref_name": "8-QUINOLINAMINE", "inchikey": "WREVVZMUNPAPOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2", "smiles": "Nc1cccc2cccnc12"}, {"compound_id": 3203567, "pref_name": "FEPRADINOL", "inchikey": "PVOOBRUZWPQOER-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO2/c1-12(2,9-14)13-8-11(15)10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3", "smiles": "CC(C)(CO)NCC(O)c1ccccc1"}, {"compound_id": 3442104, "pref_name": "(E)-METHYL 2-(2-(((Z)-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)(ETHOXY)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "NKSKWGTVYOCTRC-RBMQLNKQSA-N", "inchi": "InChI=1S/C22H20F6N2O5/c1-4-34-19(14-9-15(21(23,24)25)11-16(10-14)22(26,27)28)30-35-12-13-7-5-6-8-17(13)18(29-33-3)20(31)32-2/h5-11H,4,12H2,1-3H3/b29-18+,30-19-", "smiles": "CCO\\C(=N/OCc1ccccc1\\C(=N/OC)\\C(=O)OC)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 2122891, "pref_name": "ALATROFLOXACIN MESYLATE", "inchikey": "CYETUYYEVKNSHZ-LGOOQLFJSA-N", "inchi": "InChI=1S/C26H25F3N6O5.CH4O3S/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28;1-5(2,3)4/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40);1H3,(H,2,3,4)/t10-,11-,14-,15+,20+;/m0./s1", "smiles": "CS(=O)(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21"}, {"compound_id": 3456533, "pref_name": "N5-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-N4,N4,1-TRIMETHYL-1H-PYRAZOLE-4,5-DISULFONAMIDE", "inchikey": "NDPUWAFFZJTOOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N7O7S2/c1-19(2)29(24,25)8-7-14-20(3)11(8)28(22,23)18-13(21)17-12-15-9(26-4)6-10(16-12)27-5/h6-7H,1-5H3,(H2,15,16,17,18,21)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(cnn2C)S(=O)(=O)N(C)C)n1"}, {"compound_id": 3455229, "pref_name": "(S)-INDANOFAN", "inchikey": "PMAAYIYCDXGUAP-HXUWFJFHSA-N", "inchi": "InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3/t20-/m1/s1", "smiles": "CCC1(C[C@@]2(CO2)c3cccc(Cl)c3)C(=O)c4ccccc4C1=O"}, {"compound_id": 3436509, "pref_name": "(Z)-N,N-DIALLYL-2-(2-HYDROXYBENZYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "PZHAIWYWANBEJC-PTNGSMBKSA-N", "inchi": "InChI=1S/C14H17N3OS/c1-3-9-17(10-4-2)14(19)16-15-11-12-7-5-6-8-13(12)18/h3-8,11,18H,1-2,9-10H2,(H,16,19)/b15-11-", "smiles": "Oc1ccccc1\\C=N/NC(=S)N(CC=C)CC=C"}, {"compound_id": 3196798, "pref_name": "(+)-3-METHYLCYCLOHEXANONE", "inchikey": "UJBOOUHRTQVGRU-ZCFIWIBFSA-N", "inchi": "InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/t6-/m1/s1", "smiles": "C[C@@H]1CCCC(=O)C1"}, {"compound_id": 3226553, "pref_name": "F8426-BENZOIC ACID", "inchikey": "LCCVXGGZRNCCCM-UHFFFAOYSA-N", "smiles": "CC1=NN(C(=O)N1C(F)F)C1=C(F)C=C(Cl)C(=C1)C(O)=O"}, {"compound_id": 3428226, "pref_name": "ISATIN", "inchikey": "JXDYKVIHCLTXOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)", "smiles": "O=C1Nc2ccccc2C1=O"}, {"compound_id": 3243594, "pref_name": "ACRYLONITRILE", "inchikey": "NLHHRLWOUZZQLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2", "smiles": "C=CC#N"}, {"compound_id": 3438947, "pref_name": "3-[5-(4-METHOXYPHENYLMETHYLIDENE)-RHODANINE-3-ACETYLOXYIMINO)-OLEAN-12-EN-28-OICACIDMETHYLESTER", "inchikey": "PRWYZRQIHDNIFM-DFDKALBKSA-N", "inchi": "InChI=1S/C44H58N2O6S2/c1-39(2)20-22-44(37(49)51-9)23-21-42(6)29(30(44)25-39)14-15-33-41(5)18-17-34(40(3,4)32(41)16-19-43(33,42)7)45-52-35(47)26-46-36(48)31(54-38(46)53)24-27-10-12-28(50-8)13-11-27/h10-14,24,30,32-33H,15-23,25-26H2,1-9H3/b31-24-,45-34+/t30-,32-,33+,41-,42+,43+,44-/m0/s1", "smiles": "COC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC\\C(=N/OC(=O)CN6C(=S)S\\C(=C/c7ccc(OC)cc7)\\C6=O)\\C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2"}, {"compound_id": 3193770, "pref_name": "3-HYDROXYFLUNITRAZEPAM", "inchikey": "KJTUBZKMFRILQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12FN3O4/c1-19-13-7-6-9(20(23)24)8-11(13)14(18-15(21)16(19)22)10-4-2-3-5-12(10)17/h2-8,15,21H,1H3", "smiles": "CN1c2ccc(cc2C(=NC(C1=O)O)c1ccccc1F)N(=O)=O"}, {"compound_id": 3200287, "pref_name": "SEC-BUTYLDIMETHYLNAPHTHALENE", "inchikey": "VNOUAAFVSNSZBX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20/c1-5-11(2)16-13(4)12(3)10-14-8-6-7-9-15(14)16/h6-11H,5H2,1-4H3", "smiles": "C=1C=CC2=C(C1)C=C(C(=C2C(C)CC)C)C"}, {"compound_id": 3195821, "pref_name": "2-PROPENOIC ACID, SODIUM SALT (1:1)", "inchikey": "NNMHYFLPFNGQFZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H4O2.Na/c1-2-3(4)5;/h2H,1H2,(H,4,5);/q;+1/p-1", "smiles": "[Na+].[O-]C(=O)C=C"}, {"compound_id": 3440667, "pref_name": "5-(4-(4-(2-BROMO-1,1,2-TRIFLUOROETHOXY)PHENYL)-3-METHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "CPEGPXDREMNXQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15BrClF4N3OS/c1-11-14(12-6-8-13(9-7-12)32-22(27,28)21(23)26)10-33-18(11)20-29-19(30-31(20)2)17-15(24)4-3-5-16(17)25/h3-10,21H,1-2H3", "smiles": "Cc1c(csc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(OC(F)(F)C(F)Br)cc4"}, {"compound_id": 3242907, "pref_name": "1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHAN-1-ONE", "inchikey": "MCYCSIKSZLARBD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4H,1H3", "smiles": "O=C(C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F)C"}, {"compound_id": 3212782, "pref_name": "HYDROGEN SULFIDE (H2S2)", "inchikey": "BWGNESOTFCXPMA-UHFFFAOYSA-N", "inchi": "InChI=1S/H2S2/c1-2/h1-2H", "smiles": "SS"}, {"compound_id": 3234292, "pref_name": "N2 C17 ALKANOLAMIDE", "inchikey": "IVFVNQFLODATQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)22(17-19-23)18-20-24/h23-24H,2-20H2,1H3", "smiles": "OCCN(CCO)C(CCCCCCCCCCCCCCCC)=O"}, {"compound_id": 3450679, "pref_name": "ETHYL 3-(2-(BENZYLCARBAMOYLOXY)BUTOXY)BENZOATE", "inchikey": "QMRJXGISAOOXKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO5/c1-3-18(27-21(24)22-14-16-9-6-5-7-10-16)15-26-19-12-8-11-17(13-19)20(23)25-4-2/h5-13,18H,3-4,14-15H2,1-2H3,(H,22,24)", "smiles": "CCOC(=O)c1cccc(OCC(CC)OC(=O)NCc2ccccc2)c1"}, {"compound_id": 3220244, "pref_name": "1-(2',4'-DIFLUORO[1,1'-BIPHENYL]-4-YL)ETHAN-1-ONE", "inchikey": "HSNQVADZWQJQJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10F2O/c1-9(17)10-2-4-11(5-3-10)13-7-6-12(15)8-14(13)16/h2-8H,1H3", "smiles": "O=C(C=1C=CC(=CC1)C2=CC=C(F)C=C2F)C"}, {"compound_id": 3250750, "pref_name": "2-THIOPHENESULFONAMIDE, 5-CHLORO-", "inchikey": "RKLQLYBJAZBSEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4ClNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)", "smiles": "NS(=O)(=O)c1ccc(Cl)s1"}, {"compound_id": 3434167, "pref_name": "METHYL 7-AMINOPHENAZINE-1-CARBOXYLATE", "inchikey": "RQRFYXAKUZCIAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O2/c1-19-14(18)9-3-2-4-11-13(9)17-10-6-5-8(15)7-12(10)16-11/h2-7H,15H2,1H3", "smiles": "COC(=O)c1cccc2nc3cc(N)ccc3nc12"}, {"compound_id": 3239754, "pref_name": "BENZOIC ACID, 4-[[(METHYLPHENYLAMINO)METHYLENE]AMINO]-, ETHYL ESTER", "inchikey": "GNGYPJUKIKDJQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-3-21-17(20)14-9-11-15(12-10-14)18-13-19(2)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3/b18-13+", "smiles": "CCOC(=O)c1ccc(cc1)N=CN(C)c1ccccc1"}, {"compound_id": 3450345, "pref_name": "ENDOSULFAN SULFATE", "inchikey": "AAPVQEMYVNZIOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2", "smiles": "ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl"}, {"compound_id": 3123109, "pref_name": "TINLORAFENIB", "inchikey": "VVLVISDSGRHLMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClF2N4O3S/c1-11-13(6-7-14-16(11)19(27)26(2)10-23-14)24-18-12(22)4-5-15(17(18)20)25-30(28,29)9-3-8-21/h4-7,10,24-25H,3,8-9H2,1-2H3", "smiles": "Cc1c(Nc2c(F)ccc(NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": 3430031, "pref_name": "FOGARAMIDE", "inchikey": "WKWYNAMJWDRHBP-GQCTYLIASA-N", "inchi": "InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)/b6-4+", "smiles": "CC(C)CNC(=O)\\C=C\\c1ccc2OCOc2c1"}, {"compound_id": 3439625, "pref_name": "5-HYDROXY-6-[(1-METHYL-3-OXO-3-PHENYLPROPYLIDENE)AMINO]-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZINE-7-CARBONITRILE", "inchikey": "MOJUUSOKNFOBBM-LFVJCYFKSA-N", "inchi": "InChI=1S/C22H26N4O3/c1-16(14-20(27)17-6-3-2-4-7-17)24-21-18(15-23)19-8-5-9-26(19)22(21,28)25-10-12-29-13-11-25/h2-4,6-7,21,28H,5,8-14H2,1H3/b24-16+", "smiles": "C\\C(=N/C1C(=C2CCCN2C1(O)N3CCOCC3)C#N)\\CC(=O)c4ccccc4"}, {"compound_id": 3199271, "pref_name": "ALLYL 2-BUTENOATE", "inchikey": "WNJBUWVXSNLWEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3", "smiles": "O=C(OCC=C)C=CC"}, {"compound_id": 3211791, "pref_name": "2-ETHYLBUTANE-1,4-DIAMINE", "inchikey": "XGJHPGPVESLKKD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16N2/c1-2-6(5-8)3-4-7/h6H,2-5,7-8H2,1H3", "smiles": "NCCC(CN)CC"}, {"compound_id": 2320036, "pref_name": "TIROPRAMIDE", "inchikey": "FDBWMYOFXWMGEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)", "smiles": "CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccccc1"}, {"compound_id": 3259296, "pref_name": "4,7-METHANO-1H-INDENE-2-METHANOL, OCTAHYDRO-, 2-FORMATE", "inchikey": "IHJLODXRSVOCFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c13-7-14-6-8-3-11-9-1-2-10(5-9)12(11)4-8/h7-12H,1-6H2", "smiles": "O=COCC1CC2C3CCC(C3)C2C1"}, {"compound_id": 3441966, "pref_name": "1-(3-(4-BROMOOXAZOL-5-YL)-1H-INDOL-1-YL)ETHANONE", "inchikey": "RVXPVKGUWXUQJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9BrN2O2/c1-8(17)16-6-10(12-13(14)15-7-18-12)9-4-2-3-5-11(9)16/h2-7H,1H3", "smiles": "CC(=O)n1cc(c2ocnc2Br)c3ccccc13"}, {"compound_id": 3454421, "pref_name": "N-(1-(3-CHLOROPHENYL)ETHYL)-2-CYANO-3,3-DIMETHYLBUTANAMIDE", "inchikey": "WHXIEJRFPFJGKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN2O/c1-10(11-6-5-7-12(16)8-11)18-14(19)13(9-17)15(2,3)4/h5-8,10,13H,1-4H3,(H,18,19)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C)c1cccc(Cl)c1"}, {"compound_id": 3254207, "pref_name": "N,N-DIETHYL-3,7-DIMETHYLOCT-2-ENE-1-AMINE", "inchikey": "SWXVCCTXGINQIB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H29N/c1-6-15(7-2)12-11-14(5)10-8-9-13(3)4/h11,13H,6-10,12H2,1-5H3", "smiles": "C(=C(C)CCCC(C)C)CN(CC)CC"}, {"compound_id": 3255269, "pref_name": "2-METHYL-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2-BUTENAL", "inchikey": "FJCQUJKUMKZEMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10H,5-6,8-9H2,1-4H3", "smiles": "CC(C=O)=C/CC1=C(C)CCCC1(C)C"}, {"compound_id": 3249818, "pref_name": "PHOSPHORIC ACID DIMETHYL 4-(METHYLTHIO)PHENYL ESTER", "inchikey": "GTZCKTIZOGTWQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O5PS/c1-8-7-9(5-6-10(8)17(4)12)15-16(11,13-2)14-3/h5-7H,1-4H3", "smiles": "COP(=O)(OC)Oc1ccc(c(C)c1)S(C)=O"}, {"compound_id": 3234682, "pref_name": "TRIETHOXY[3-(1,1,2,2-TETRAFLUOROETHOXY)PROPYL]SILANE", "inchikey": "RPBHMRVPUUGQCM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22F4O4Si/c1-4-17-20(18-5-2,19-6-3)9-7-8-16-11(14,15)10(12)13/h10H,4-9H2,1-3H3", "smiles": "FC(F)C(F)(F)OCCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3192822, "pref_name": "1-OCTEN-3-OL, 3-METHYL-, 3-ACETATE", "inchikey": "XQORIFSEERBMJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-5-7-8-9-11(4,6-2)13-10(3)12/h6H,2,5,7-9H2,1,3-4H3", "smiles": "CCCCCC(C)(OC(C)=O)C=C"}, {"compound_id": 3460964, "pref_name": "3-(4-CHLOROPHENYL)-1-(5-METHYLFURAN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "JDYKOSMIPJOGOL-VMPITWQZSA-N", "inchi": "InChI=1S/C14H11ClO2/c1-10-2-9-14(17-10)13(16)8-5-11-3-6-12(15)7-4-11/h2-9H,1H3/b8-5+", "smiles": "Cc1oc(cc1)C(=O)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 3244011, "pref_name": "PERFLUORO-1,3,5-TRIMETHYLCYCLOHEXANE", "inchikey": "MGOFOLPXKULBGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F18/c10-1(7(19,20)21)4(13,14)2(11,8(22,23)24)6(17,18)3(12,5(1,15)16)9(25,26)27", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C1(F)F"}, {"compound_id": 2322308, "pref_name": "GOLVATINIB", "inchikey": "UQRCJCNVNUFYDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)", "smiles": "CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1"}, {"compound_id": 3249043, "pref_name": "1-HEXADECYL 2,3,4-TRIS(2,2,6,6-TETRAMETHYL-4-PIPERIDYL) BUTANE-1,2,3,4-TETRACARBOXYLATE", "inchikey": "BGHZDANVUUZMQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C51H93N3O8/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-59-42(55)29-40(44(57)61-38-33-48(6,7)53-49(8,9)34-38)41(45(58)62-39-35-50(10,11)54-51(12,13)36-39)30-43(56)60-37-31-46(2,3)52-47(4,5)32-37/h37-41,52-54H,14-36H2,1-13H3", "smiles": "O=C(OCCCCCCCCCCCCCCCC)CC(C(=O)OC1CC(NC(C)(C)C1)(C)C)C(C(=O)OC2CC(NC(C)(C)C2)(C)C)CC(=O)OC3CC(NC(C)(C)C3)(C)C"}, {"compound_id": 3454900, "pref_name": "N2-(2,5-DIMETHYLPHENYL)-5,6-DIMETHYL-N3-PROPYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "PBZARTXRBDEVHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N4O2/c1-6-9-20-18(24)16-17(22-14(5)13(4)21-16)19(25)23-15-10-11(2)7-8-12(15)3/h7-8,10H,6,9H2,1-5H3,(H,20,24)(H,23,25)", "smiles": "CCCNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3434335, "pref_name": "4-(2-FLUOROBENZYLIDENEAMINO)-1-((4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "WABFPTRHRREZLA-RPPGKUMJSA-N", "inchi": "InChI=1S/C19H18F4N8S/c20-15-5-2-1-4-14(15)12-26-31-16(19(21,22)23)27-30(18(31)32)13-28-8-10-29(11-9-28)17-24-6-3-7-25-17/h1-7,12H,8-11,13H2/b26-12+", "smiles": "Fc1ccccc1\\C=N\\N2C(=S)N(CN3CCN(CC3)c4ncccn4)N=C2C(F)(F)F"}, {"compound_id": 3203977, "pref_name": "1,3-BIS(2-METHYLPROPOXY)PROPAN-2-OL", "inchikey": "NUYSFVDIFREUIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O3/c1-9(2)5-13-7-11(12)8-14-6-10(3)4/h9-12H,5-8H2,1-4H3", "smiles": "CC(C)COCC(O)COCC(C)C"}, {"compound_id": 3193624, "pref_name": "C15 ALCOHOL, 6 EO, 3 PO", "inchikey": "FXZNRMJWSQELDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-43-31-34(2)45-33-36(4)46-32-35(3)44-30-29-42-28-27-41-26-25-40-24-23-39-22-21-38-20-18-37/h34-37H,5-33H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3435011, "pref_name": "2,6-DIFLUORO-N-(6-(4-METHOXYPHENOXY)PYRIDAZIN-3-YLCARBAMOYL)BENZAMIDE", "inchikey": "XHJFBMMPPVTPBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F2N4O4/c1-28-11-5-7-12(8-6-11)29-16-10-9-15(24-25-16)22-19(27)23-18(26)17-13(20)3-2-4-14(17)21/h2-10H,1H3,(H2,22,23,24,26,27)", "smiles": "COc1ccc(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)nn2)cc1"}, {"compound_id": 3219012, "pref_name": "HYDROGEN [4-[[4-(DIETHYLAMINO)-O-TOLYL][4-[ETHYL(3-SULPHONATOBENZYL)AMINO]PHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE](ETHYL)(3-SULPHONATOBENZYL)AMMONIUM, SODIUM SALT", "inchikey": "ZMZINYLWMIPFBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H49N3O6S2/c1-6-43(7-2)38-24-25-41(31(5)26-38)42(34-16-20-36(21-17-34)44(8-3)29-32-12-10-14-39(27-32)52(46,47)48)35-18-22-37(23-19-35)45(9-4)30-33-13-11-15-40(28-33)53(49,50)51/h10-28,42H,6-9,29-30H2,1-5H3,(H,46,47,48)(H,49,50,51)", "smiles": "[Na+].CCN(CC)c1ccc([C+](c2ccc(cc2)N(CC)Cc3cccc(c3)[S]([O-])(=O)=O)c4ccc(cc4)N(CC)Cc5cccc(c5)[S]([O-])(=O)=O)c(C)c1"}, {"compound_id": 3224799, "pref_name": "9-OCTADECENAMIDE, N-[2-(2-HYDROXYETHOXY)ETHYL]-, (9Z)-", "inchikey": "ULHGTPIJYDGNHZ-KTKRTIGZSA-N", "inchi": "InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)23-18-20-26-21-19-24/h9-10,24H,2-8,11-21H2,1H3,(H,23,25)/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)NCCOCCO"}, {"compound_id": 3228219, "pref_name": "N,N-DIBUTYL-12-HYDROXYOCTADECAN-1-AMIDE", "inchikey": "DZJSNRMJNYRMAG-UHFFFAOYSA-N", "inchi": "InChI=1/C26H53NO2/c1-4-7-10-17-20-25(28)21-18-15-13-11-12-14-16-19-22-26(29)27(23-8-5-2)24-9-6-3/h25,28H,4-24H2,1-3H3", "smiles": "O=C(N(CCCC)CCCC)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3222209, "pref_name": "DICHLORO(3-CHLOROPROPYL)PROPYLSILANE", "inchikey": "FWXOHKFZYQJOHA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13Cl3Si/c1-2-5-10(8,9)6-3-4-7/h2-6H2,1H3", "smiles": "ClCCC[Si](Cl)(Cl)CCC"}, {"compound_id": 3240156, "pref_name": "CYSTINYLGLYCINE", "inchikey": "ZHRLECIZINSPKL-WHFBIAKZSA-N", "inchi": "InChI=1S/C8H15N3O5S2/c9-4(7(14)11-1-6(12)13)2-17-18-3-5(10)8(15)16/h4-5H,1-3,9-10H2,(H,11,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1", "smiles": "N[C@@H](CSSC[C@H](N)C(=O)NCC(O)=O)C(O)=O"}, {"compound_id": 3450412, "pref_name": "3-AMINO-7-CHLORO-2-((2,4-DICHLOROPHENOXY)METHYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "JWTUMBYTYUQLAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl3N3O2/c16-8-4-5-12(11(18)6-8)23-7-13-20-14-9(15(22)21(13)19)2-1-3-10(14)17/h1-6H,7,19H2", "smiles": "NN1C(=Nc2c(Cl)cccc2C1=O)COc3ccc(Cl)cc3Cl"}, {"compound_id": 3446870, "pref_name": "4-PHENYL-3 PROPARGYLTHIO-4H-1,2,4-TRIAZOLE", "inchikey": "JKGKPUKTWUYNRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N3S/c1-2-8-15-11-13-12-9-14(11)10-6-4-3-5-7-10/h1,3-7,9H,8H2", "smiles": "C#CCSc1nncn1c2ccccc2"}, {"compound_id": 3234388, "pref_name": "[D-ASP3,ADMADDA5]MC-LHAR", "inchikey": "WJEBNDAWEAQNLR-KDMHZOGOSA-N", "inchi": "InChI=1S/C50H74N10O13/c1-27(2)23-38-47(68)59-39(49(71)72)26-41(62)55-36(17-13-14-22-53-50(51)52)46(67)56-35(19-18-28(3)24-29(4)40(73-33(8)61)25-34-15-11-10-12-16-34)30(5)43(64)57-37(48(69)70)20-21-42(63)60(9)32(7)45(66)54-31(6)44(65)58-38/h10-12,15-16,18-19,24,27,29-31,35-40H,7,13-14,17,20-23,25-26H2,1-6,8-9H3,(H,54,66)(H,55,62)(H,56,67)(H,57,64)(H,58,65)(H,59,68)(H,69,70)(H,71,72)(H4,51,52,53)/b19-18+,28-24+/t29-,30-,31+,35-,36-,37+,38-,39+,40-/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O"}, {"compound_id": 3225159, "pref_name": "6-BENZYLTHIOGUANINE", "inchikey": "JQMGATKUPCKDEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)", "smiles": "Nc1nc2c([nH]cn2)c(SCc2ccccc2)n1"}, {"compound_id": 3238435, "pref_name": "2,2'-((9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRYLENE)DIIMINO)BIS(5-TERT-BUTYLBENZENESULPHONIC) ACID, SODIUM SALT", "inchikey": "JOFUQLCGUYJNKU-UHFFFAOYSA-L", "inchi": "InChI=1S/C34H34N2O8S2/c1-33(2,3)19-11-13-23(27(17-19)45(39,40)41)35-25-15-16-26(30-29(25)31(37)21-9-7-8-10-22(21)32(30)38)36-24-14-12-20(34(4,5)6)18-28(24)46(42,43)44/h7-18,35-36H,1-6H3,(H,39,40,41)(H,42,43,44)", "smiles": "[Na+].[Na+].CC(C)(C)C1=CC(=C(NC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(NC3=C(C=C(C=C3)C(C)(C)C)S([O-])(=O)=O)C=C2)C=C1)S([O-])(=O)=O"}, {"compound_id": 3209343, "pref_name": "CORDYCEPIN TRIPHOSPHATE", "inchikey": "NLIHPCYXRYQPSD-BAJZRUMYSA-N", "inchi": "InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C[C@H]1O"}, {"compound_id": 3236667, "pref_name": "1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-OL", "inchikey": "DTGKSKDOIYIVQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3", "smiles": "CC1(C)C2CCC1(C)C(O)C2"}, {"compound_id": 2127212, "pref_name": "LINZAGOLIX", "inchikey": "BMAAMIIYNNPHAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15F3N2O7S/c1-32-14-4-3-10(23)18(25)9(14)7-34-16-6-13(11(24)5-15(16)33-2)27-20(28)17-12(26-22(27)31)8-35-19(17)21(29)30/h3-6,8H,7H2,1-2H3,(H,26,31)(H,29,30)", "smiles": "COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F"}, {"compound_id": 3224704, "pref_name": "RISOTILIDE", "inchikey": "GLIRXHQYWRYQDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H27N3O4S2/c1-12(2)16-10-11-18(13(3)4)24(21,22)15-8-6-14(7-9-15)17-23(5,19)20/h6-9,12-13,16-17H,10-11H2,1-5H3", "smiles": "CC(C)NCCN(C(C)C)[S](=O)(=O)c1ccc(N[S](C)(=O)=O)cc1"}, {"compound_id": 3459509, "pref_name": "N6-(4-(4-METHOXY-2-METHYLQUINOLIN-6-YLAMINO)-6-(METHYLTHIO)-1,3,5-TRIAZIN-2-YL)-2-METHYLQUINOLINE-4,6-DIAMINE", "inchikey": "CFTIGFGMQIDELM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N8OS/c1-13-9-19(26)17-11-15(5-7-20(17)27-13)29-23-31-24(33-25(32-23)35-4)30-16-6-8-21-18(12-16)22(34-3)10-14(2)28-21/h5-12H,1-4H3,(H2,26,27)(H2,29,30,31,32,33)", "smiles": "COc1cc(C)nc2ccc(Nc3nc(Nc4ccc5nc(C)cc(N)c5c4)nc(SC)n3)cc12"}, {"compound_id": 3459036, "pref_name": "3'-THIOSEMICARBAZONE-CHLOROBENZALDEHYDE", "inchikey": "IPKPBBJJLUBSAV-WZUFQYTHSA-N", "inchi": "InChI=1S/C8H8ClN3S/c9-7-3-1-2-6(4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5-", "smiles": "NC(=S)N\\N=C/c1cccc(Cl)c1"}, {"compound_id": 2128017, "pref_name": "RELEBACTAM", "inchikey": "SMOBCLHAZXOKDQ-ZJUUUORDSA-N", "inchi": "InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1", "smiles": "O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O"}, {"compound_id": 3444276, "pref_name": "5-ACETAMIDO-1-(2,4-DINITROPHENYL)-1H-4-PYRAZOLECARBONITRILE", "inchikey": "FOLDMQCRVYFNLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N6O5/c1-7(19)15-12-8(5-13)6-14-16(12)10-3-2-9(17(20)21)4-11(10)18(22)23/h2-4,6H,1H3,(H,15,19)", "smiles": "CC(=O)Nc1c(cnn1c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])C#N"}, {"compound_id": 3231188, "pref_name": "METHYL 2-[[3-[4-(1,1-DIMETHYLETHYL)PHENYL]-2-METHYLPROPYLIDENE]AMINO]BENZOATE", "inchikey": "HCYRUADDKFDUII-UHFFFAOYSA-N", "inchi": "InChI=1/C21H26N2O2/c1-15(14-16-10-12-17(13-11-16)21(2,3)4)22-23-19-9-7-6-8-18(19)20(24)25-5/h6-13,15H,14H2,1-5H3", "smiles": "COC(=O)c1ccccc1N=CC(C)Cc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3218686, "pref_name": "N-[3-(5-BROMO-1H-PYRROLO[2,3-B]PYRIDINE-3-CARBONYL)-2,4-DIFLUOROPHENYL]PROPANE-1-SULFONAMIDE", "inchikey": "TVFGCDQPUZGXMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F"}, {"compound_id": 3234807, "pref_name": "1,3,2-DIOXATHIANE 2-OXIDE", "inchikey": "LOURZMYQPMDBSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O3S/c4-7-5-2-1-3-6-7/h1-3H2", "smiles": "O=S1OCCCO1"}, {"compound_id": 3441277, "pref_name": "2-(4-CHLORO-2-FLUORO-5-ISOPROPOXYPHENYL)-3-HYDROXYOCTAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "MMUUDHLSBKLFHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClFNO3/c1-9(2)23-15-8-14(13(19)7-12(15)18)20-16(21)10-5-3-4-6-11(10)17(20)22/h7-11,16,21H,3-6H2,1-2H3", "smiles": "CC(C)Oc1cc(N2C(O)C3CCCCC3C2=O)c(F)cc1Cl"}, {"compound_id": 2319759, "pref_name": "N-ACETYLMANNOSAMINE", "inchikey": "OVRNDRQMDRJTHS-UOLFYFMNSA-N", "inchi": "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1", "smiles": "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O"}, {"compound_id": 3445484, "pref_name": "INSULARINE", "inchikey": "MSARMQMBGNOCHQ-RRPNLBNLSA-N", "inchi": "InChI=1S/C37H38N2O6/c1-38-14-13-24-20-31(41-4)35-37-33(24)26(38)16-21-6-9-25(10-7-21)43-36-32-23(19-30(40-3)34(36)42-5)12-15-39(2)27(32)17-22-8-11-28(44-37)29(18-22)45-35/h6-11,18-20,26-27H,12-17H2,1-5H3/t26-,27+/m0/s1", "smiles": "COc1cc2CCN(C)[C@@H]3Cc4ccc5Oc6c(Oc5c4)c(OC)cc7CCN(C)[C@@H](Cc8ccc(Oc(c1OC)c23)cc8)c67"}, {"compound_id": 3460803, "pref_name": "7-(4-CHLOROPHENYL)-5,6-DIPHENYLBENZO[H][1,2,4]TRIAZOLO[3,4-A][2,6]NAPHTHYRIDIN-3(2H)-THIONE", "inchikey": "WPWHYYSHXHNRCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H19ClN4S/c32-22-17-15-20(16-18-22)28-27-25(19-9-3-1-4-10-19)29(21-11-5-2-6-12-21)36-30(34-35-31(36)37)26(27)23-13-7-8-14-24(23)33-28/h1-18H,(H,35,37)", "smiles": "Clc1ccc(cc1)c2nc3ccccc3c4C5=NNC(=S)N5C(=C(c6ccccc6)c24)c7ccccc7"}, {"compound_id": 3255734, "pref_name": "NAPHTHALENE, 1,2,3,4-TETRAHYDRO-1,1,2,4,4,7-HEXAMETHYL-", "inchikey": "JIVANURAWUCQIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24/c1-11-7-8-13-14(9-11)16(5,6)12(2)10-15(13,3)4/h7-9,12H,10H2,1-6H3", "smiles": "CC1CC(C)(C)c2ccc(C)cc2C1(C)C"}, {"compound_id": 3201522, "pref_name": "(R)-(+)-1-(4-METHOXYPHENYL)ETHYLAMINE", "inchikey": "JTDGKQNNPKXKII-SSDOTTSWSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/m1/s1", "smiles": "C[C@H](c1ccc(cc1)OC)N"}, {"compound_id": 3255532, "pref_name": "BENZENEMETHANOL, 4-(DIETHYLAMINO)-.ALPHA.,.ALPHA.-BIS[4-(DIETHYLAMINO)PHENYL]-", "inchikey": "NDGDAUFULOJWFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H43N3O/c1-7-32(8-2)28-19-13-25(14-20-28)31(35,26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6/h13-24,35H,7-12H2,1-6H3", "smiles": "CCN(CC)c1ccc(cc1)C(O)(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC"}, {"compound_id": 3229626, "pref_name": "AMINOCHROME", "inchikey": "XDEURYRPQDIBSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9H,1-2H2", "smiles": "C1CNC2=CC(=O)C(=O)C=C12"}, {"compound_id": 3430193, "pref_name": "N-(4-ETHYLPHENYL)-2-(3-METHYL-2-(4-(TRIFLUOROMETHOXY)PHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "BGDMXJMSWOQMMM-LHLOQNFPSA-N", "inchi": "InChI=1S/C21H20F3N3O2S/c1-3-14-4-6-15(7-5-14)25-19(28)12-17-13-30-20(27(17)2)26-16-8-10-18(11-9-16)29-21(22,23)24/h4-11,13H,3,12H2,1-2H3,(H,25,28)/b26-20+", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N\\c3ccc(OC(F)(F)F)cc3)\\N2C)cc1"}, {"compound_id": 3208224, "pref_name": "HARMALINE", "inchikey": "RERZNCLIYCABFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3", "smiles": "CC1=NCCC2=C1NC3=CC(OC)=CC=C32 "}, {"compound_id": 3225135, "pref_name": "DILITHIUM DISODIUM 4,4'-BIS[(4-HYDROXYPHENYL)AZO]STILBENE-2,2'-DISULPHONATE", "inchikey": "LSNJRGPCWTWQNH-FJACBPOMSA-L", "inchi": "InChI=1/C26H20N4O8S2.2Li.2Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;;;/q;4*+1/p-2", "smiles": "[Li+].[Li+].[Na+].[Na+].Oc4ccc(N=Nc3ccc(/C=C/c2ccc(N=Nc1ccc(O)cc1)cc2S([O-])(=O)=O)c(c3)S([O-])(=O)=O)cc4"}, {"compound_id": 3201695, "pref_name": "TRIS(2-METHYLALLYL)AMINE", "inchikey": "FXBJYRVIFGLPBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N/c1-10(2)7-13(8-11(3)4)9-12(5)6/h1,3,5,7-9H2,2,4,6H3", "smiles": "CC(=C)CN(CC(=C)C)CC(=C)C"}, {"compound_id": 3238141, "pref_name": "ETHYLENEDIAMINETETRA(METHYLENEPHOSPHONIC ACID)", "inchikey": "NFDRPXJGHKJRLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)", "smiles": "OP(O)(=O)CN(CCN(CP(O)(O)=O)CP(O)(O)=O)CP(O)(O)=O"}, {"compound_id": 3237157, "pref_name": "DIETHYL 3,3'-THIODIPROPIONATE", "inchikey": "VCXUFKFNLUTDAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4S/c1-3-13-9(11)5-7-15-8-6-10(12)14-4-2/h3-8H2,1-2H3", "smiles": "CCOC(=O)CCSCCC(=O)OCC"}, {"compound_id": 3213450, "pref_name": "TRI(AZIRIDIN-1-YL)PHOSPHINE OXIDE", "inchikey": "FYAMXEPQQLNQDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N3OP/c10-11(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2", "smiles": "O=P(N1CC1)(N1CC1)N1CC1"}, {"compound_id": 2123971, "pref_name": "FENTANYL HYDROCHLORIDE", "inchikey": "LHCBOXPPRUIAQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O.ClH/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;/h3-12,21H,2,13-18H2,1H3;1H", "smiles": "CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl"}, {"compound_id": 3452442, "pref_name": "5-BROMO-6-[7-(DIETHYLAMINO)-2-OXO-2HCHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-SULFONAMIDE", "inchikey": "FKWNUQZWDLQXKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16BrN5O4S2/c1-3-22(4-2)10-6-5-9-7-11(15(24)27-12(9)8-10)13-14(18)23-16(20-13)28-17(21-23)29(19,25)26/h5-8H,3-4H2,1-2H3,(H2,19,25,26)", "smiles": "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4sc(nn4c3Br)S(=O)(=O)N"}, {"compound_id": 3228414, "pref_name": "4-CYCLOOCTEN-1-YL ISOVALERATE", "inchikey": "NOCIMGBKIKPXQV-ARJAWSKDSA-N", "inchi": "InChI=1/C13H22O2/c1-11(2)10-13(14)15-12-8-6-4-3-5-7-9-12/h3-4,11-12H,5-10H2,1-2H3", "smiles": "O=C(OC1CCC=CCCC1)CC(C)C"}, {"compound_id": 3220709, "pref_name": "PERFLUOROBUT-2-ENE", "inchikey": "WSJULBMCKQTTIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F8/c5-1(3(7,8)9)2(6)4(10,11)12/b2-1-", "smiles": "FC(=C(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3253603, "pref_name": "TRICYCLO[6.3.1.02,5]DODECAN-1-OL, 4,4,8-TRIMETHYL-, 1-FORMATE", "inchikey": "BGEIOYHSLPDHJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-14(2)9-13-12(14)5-8-15(3)6-4-7-16(13,10-15)18-11-17/h11-13H,4-10H2,1-3H3", "smiles": "CC12CCCC(C1)(OC=O)C3CC(C)(C)C3CC2"}, {"compound_id": 3459072, "pref_name": "3-[(3-BENZYLOXY-BENZYLIDENE)-AMINO]-2-PHENYL-3H-QUINAZOLIN-4-ONE", "inchikey": "JJKRMBINZRBIBL-VUTHCHCSSA-N", "inchi": "InChI=1S/C28H21N3O2/c32-28-25-16-7-8-17-26(25)30-27(23-13-5-2-6-14-23)31(28)29-19-22-12-9-15-24(18-22)33-20-21-10-3-1-4-11-21/h1-19H,20H2/b29-19+", "smiles": "O=C1N(\\N=C\\c2cccc(OCc3ccccc3)c2)C(=Nc4ccccc14)c5ccccc5"}, {"compound_id": 3247509, "pref_name": "N-(O-AMINOPHENYL)-5-CHLOROANTHRANILIC ACID", "inchikey": "HESOTZPIFSCRFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O2/c14-8-5-6-11(9(7-8)13(17)18)16-12-4-2-1-3-10(12)15/h1-7,16H,15H2,(H,17,18)", "smiles": "Nc1c(Nc2c(cc(Cl)cc2)C(=O)O)cccc1"}, {"compound_id": 3432230, "pref_name": "SID17401134 ", "inchikey": "KDNXKQSAAZNUCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClN/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9,16H", "smiles": "Clc1ccc(cc1)c2cc3ccccc3[nH]2"}, {"compound_id": 3253330, "pref_name": "4-(4-TOLYLOXY)BIPHENYL", "inchikey": "JENMQODMHFMXSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O/c1-15-7-11-18(12-8-15)20-19-13-9-17(10-14-19)16-5-3-2-4-6-16/h2-14H,1H3", "smiles": "Cc1ccc(Oc2ccc(cc2)-c2ccccc2)cc1"}, {"compound_id": 3246989, "pref_name": "SODIUM 6-(2-HYDROXYNAPHTHYLAZO)-3,4'-AZODIBENZENESULPHONATE", "inchikey": "VVAVKBBTPWYADW-UHFFFAOYSA-L", "inchi": "InChI=1/C22H16N4O7S2.2Na/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=C(O)C=CC=4C=CC=CC43)C(=C2)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3228133, "pref_name": "1,3-DIBROMOTETRAFLUOROBENZENE", "inchikey": "UCWKDDQEZQRGDR-UHFFFAOYSA-N", "inchi": "InChI=1/C6Br2F4/c7-1-3(9)2(8)5(11)6(12)4(1)10", "smiles": "FC=1C(F)=C(Br)C(F)=C(Br)C1F"}, {"compound_id": 3432328, "pref_name": "4-(1-BENZYL-1H-INDOL-3-YL)-2-HYDROXY-4-OXOBUT-2-ENOIC ACID ", "inchikey": "OJGUTTIOPDPSMA-ZDLGFXPLSA-N", "inchi": "InChI=1S/C19H15NO4/c21-17(10-18(22)19(23)24)15-12-20(11-13-6-2-1-3-7-13)16-9-5-4-8-14(15)16/h1-10,12,22H,11H2,(H,23,24)/b18-10-", "smiles": "OC(=O)\\C(=C\\C(=O)c1cn(Cc2ccccc2)c3ccccc13)\\O"}, {"compound_id": 3238917, "pref_name": "21-BENZYLOXY-9ALPHA-FLUORO-11BETA,17ALPHA-DIHYDROXY-16ALPHA-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "FXEMVMUWTJUWJB-DKOUAETMSA-N", "inchi": "InChI=1S/C29H35FO5/c1-18-13-23-22-10-9-20-14-21(31)11-12-26(20,2)28(22,30)24(32)15-27(23,3)29(18,34)25(33)17-35-16-19-7-5-4-6-8-19/h4-8,11-12,14,18,22-24,32,34H,9-10,13,15-17H2,1-3H3/t18-,22+,23+,24+,26+,27+,28+,29+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COCc5ccccc5"}, {"compound_id": 3456763, "pref_name": "5-ETHYL-2-HYDROXYBENZALDEHYDE", "inchikey": "XSTCLZHMZASDDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-7-3-4-9(11)8(5-7)6-10/h3-6,11H,2H2,1H3", "smiles": "CCc1ccc(O)c(C=O)c1"}, {"compound_id": 3215223, "pref_name": "3-METHOXYPROPYLGLUCONAMIDE", "inchikey": "QIGYCAMGTSQFGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO7/c1-18-4-2-3-11-10(17)9(16)8(15)7(14)6(13)5-12/h6-9,12-16H,2-5H2,1H3,(H,11,17)", "smiles": "COCCCNC(=O)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3455694, "pref_name": "COCHLIOQUINONE B", "inchikey": "NTPNSKLZWVYKGK-WWURSIHSSA-N", "inchi": "InChI=1S/C28H40O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h13,15-16,20-22,32H,8-12,14H2,1-7H3/t15-,16-,20+,21+,22+,27+,28+/m0/s1", "smiles": "CC[C@H](C)C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](CC[C@]4(C)[C@H]3C2)C(C)(C)O)C1=O"}, {"compound_id": 3261940, "pref_name": "2-AMINO-1-(4-NITROPHENYL)-1,3-PROPANEDIOL", "inchikey": "OCYJXSUPZMNXEN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2", "smiles": "NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3249691, "pref_name": "BENZOIC ACID, 4-(1,1-DIMETHYLETHYL)-, 1-METHYLETHYL ESTER", "inchikey": "RTUBKODHZNPRDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-10(2)16-13(15)11-6-8-12(9-7-11)14(3,4)5/h6-10H,1-5H3", "smiles": "CC(C)OC(=O)c1ccc(cc1)C(C)(C)C"}, {"compound_id": 3247983, "pref_name": "3-PHENYLPROP-2-EN-1-YL 2-METHYLPROPANOATE", "inchikey": "KLKQSZIWHVEARN-RMKNXTFCSA-N", "inchi": "InChI=1S/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+", "smiles": "CC(C)C(=O)OCC=Cc1ccccc1"}, {"compound_id": 3240602, "pref_name": "2-METHOXY-N-METHYLBENZYLAMINE", "inchikey": "JCCQJCOMFAJJCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-10-7-8-5-3-4-6-9(8)11-2/h3-6,10H,7H2,1-2H3", "smiles": "C[NH2+]Cc1ccccc1OC"}, {"compound_id": 3229987, "pref_name": "VINYL CARBAMATE", "inchikey": "LVLANIHJQRZTPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)", "smiles": "C=COC(=N)O"}, {"compound_id": 3460264, "pref_name": "1-BENZYL-4-(5-CHLORO-1H-INDOL-4-YL)PYRAZINE-1,4-DIIUM", "inchikey": "NUZVTKAQWGCWOR-UHFFFAOYSA-O", "inchi": "InChI=1S/C19H15ClN3/c20-17-6-7-18-16(8-9-21-18)19(17)23-12-10-22(11-13-23)14-15-4-2-1-3-5-15/h1-13H,14H2/q+1/p+1", "smiles": "Clc1ccc2[nH]ccc2c1[n+]3cc[n+](Cc4ccccc4)cc3"}, {"compound_id": 3220273, "pref_name": "6-METHOXY-2-PHENYL-4-QUINOLONE", "inchikey": "CNHOEVVUDMESGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO2/c1-19-12-7-8-14-13(9-12)16(18)10-15(17-14)11-5-3-2-4-6-11/h2-9H,10H2,1H3", "smiles": "COc1ccc2NC(=CC(=O)c2c1)c3ccccc3"}, {"compound_id": 3208043, "pref_name": "TETRACHLOROPHENE", "inchikey": "PKKDWPSOOQBWFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl4O2/c14-8-2-6(12(18)10(16)4-8)1-7-3-9(15)5-11(17)13(7)19/h2-5,18-19H,1H2", "smiles": "Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O"}, {"compound_id": 2126524, "pref_name": "DUTOGLIPTIN", "inchikey": "DVJAMEIQRSHVKC-BDAKNGLRSA-N", "inchi": "InChI=1S/C10H20BN3O3/c15-10(7-13-8-3-4-12-6-8)14-5-1-2-9(14)11(16)17/h8-9,12-13,16-17H,1-7H2/t8-,9+/m1/s1", "smiles": "O=C(CN[C@@H]1CCNC1)N1CCC[C@H]1B(O)O"}, {"compound_id": 3208911, "pref_name": "BOEHMITE (AL(OH)O)", "inchikey": "FAHBNUUHRFUEAI-UHFFFAOYSA-M", "inchi": "InChI=1S/Al.H2O.O/h;1H2;/q+1;;/p-1", "smiles": "O[Al]=O"}, {"compound_id": 3453791, "pref_name": "N'-(2-CHLOROETHOXY)-N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)FORMIMIDAMIDE", "inchikey": "HGAJVLXSQHRURY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11Cl3N2O/c1-2-3-10-11(14)6-9(7-12(10)15)16-8-17-18-5-4-13/h1,6-8H,3-5H2,(H,16,17)", "smiles": "ClCCO\\N=C\\Nc1cc(Cl)c(CC#C)c(Cl)c1"}, {"compound_id": 3221855, "pref_name": "BUTANOIC ACID, (4-METHOXYPHENYL)METHYL ESTER", "inchikey": "MEPOOZLETHNMSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3", "smiles": "CCCC(=O)OCc1ccc(OC)cc1"}, {"compound_id": 3243345, "pref_name": "ETHYL DIPHENYLGLYCOLATE", "inchikey": "AIPVNQQMYPWQSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O3/c1-2-19-15(17)16(18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,18H,2H2,1H3", "smiles": "CCOC(=O)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3458674, "pref_name": "N'-(DIPHENYLMETHYLIDENE)PIPERAZINE-1-CARBOTHIOHYDRAZIDE", "inchikey": "VPQOTCZPRMHAIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4S/c23-18(22-13-11-19-12-14-22)21-20-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,19H,11-14H2,(H,21,23)", "smiles": "S=C(NN=C(c1ccccc1)c2ccccc2)N3CCNCC3"}, {"compound_id": 3242631, "pref_name": "BIS[2-[ETHYL[(PERFLUOROOCTYL)SULFONYL]AMINO]ETHYL] (4-METHYL-1,3-PHENYLENE)-BIS(CARBAMATE)", "inchikey": "UTFFCBMSUHQFKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H26F34N4O8S2/c1-4-70(80(74,75)32(64,65)28(54,55)24(46,47)20(38,39)18(34,35)22(42,43)26(50,51)30(58,59)60)8-10-78-16(72)68-14-7-6-13(3)15(12-14)69-17(73)79-11-9-71(5-2)81(76,77)33(66,67)29(56,57)25(48,49)21(40,41)19(36,37)23(44,45)27(52,53)31(61,62)63/h6-7,12H,4-5,8-11H2,1-3H3,(H,68,72)(H,69,73)", "smiles": "C1=C(NC(OCCN([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC)=O)C(=CC=C1NC(OCCN([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC)=O)C"}, {"compound_id": 3456015, "pref_name": "4-CHLORO-3-METHYLPHENYL METHYLCARBAMATE", "inchikey": "CWOGPWIJFSPUMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO2/c1-6-5-7(3-4-8(6)10)13-9(12)11-2/h3-5H,1-2H3,(H,11,12)", "smiles": "CNC(=O)Oc1ccc(Cl)c(C)c1"}, {"compound_id": 3193374, "pref_name": "1-HEXANOL, 3-MERCAPTO-", "inchikey": "TYZFMFVWHZKYSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3", "smiles": "CCCC(S)CCO"}, {"compound_id": 3202375, "pref_name": "(CHLOROPROPYL)TRIETHOXYSILANE", "inchikey": "LUHFFAFBORUUNF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21ClO3Si/c1-5-9(10)14(11-6-2,12-7-3)13-8-4/h9H,5-8H2,1-4H3", "smiles": "ClC(CC)[Si](OCC)(OCC)OCC"}, {"compound_id": 3230103, "pref_name": "38-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36-DODECAOXAOCTATRIACONTYL DODECANOATE", "inchikey": "UFXPXATXRYJANJ-UHFFFAOYSA-N", "smiles": "O=C(CCCCCCCCCCC)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2127220, "pref_name": "LISOFYLLINE", "inchikey": "NSMXQKNUPPXBRG-SECBINFHSA-N", "inchi": "InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1", "smiles": "C[C@@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O"}, {"compound_id": 3209342, "pref_name": "2-HYDROXY-4-METHOXY-3-METHYLBENZOPHENONE", "inchikey": "CUWRRXIHOSRXGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-10-13(18-2)9-8-12(14(10)16)15(17)11-6-4-3-5-7-11/h3-9,16H,1-2H3", "smiles": "COc1ccc(C(=O)c2ccccc2)c(O)c1C"}, {"compound_id": 3210540, "pref_name": "1,2-DIMETHYLPYRROLIDINE", "inchikey": "PXHHIBMOFPCBJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13N/c1-6-4-3-5-7(6)2/h6H,3-5H2,1-2H3", "smiles": "N1(C)CCCC1C"}, {"compound_id": 3211870, "pref_name": "ACETIC ACID, ISOOCTYL ESTER", "inchikey": "DICUPLXUNISGAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-9(2)7-5-4-6-8-12-10(3)11/h9H,4-8H2,1-3H3", "smiles": "CC(C)CCCCCOC(=O)C"}, {"compound_id": 3459083, "pref_name": "5-[4-(METHYLSULFONYL)BENZYL]-4-({[4-(METHYLTHIO)PHENYL]METHYLENE}AMINO)-2,4-DIHYDRO-3H-[1,2,4]-TRIAZOLE-3-THIONE", "inchikey": "DSIFUHVSADLMHB-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H18N4O2S3/c1-26-15-7-3-14(4-8-15)12-19-22-17(20-21-18(22)25)11-13-5-9-16(10-6-13)27(2,23)24/h3-10,12H,11H2,1-2H3,(H,21,25)/b19-12+", "smiles": "CSc1ccc(\\C=N\\N2C(=S)NN=C2Cc3ccc(cc3)S(=O)(=O)C)cc1"}, {"compound_id": 3456490, "pref_name": "1,1,1,3,3,3-HEXAFLUOROPROPAN-2-YL 4-(3-(2,6-DIFLUOROBENZOYL)UREIDO)BENZENESULFONATE", "inchikey": "VTFXFHVCIOBTBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10F8N2O5S/c18-10-2-1-3-11(19)12(10)13(28)27-15(29)26-8-4-6-9(7-5-8)33(30,31)32-14(16(20,21)22)17(23,24)25/h1-7,14H,(H2,26,27,28,29)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)OC(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3227933, "pref_name": "BROMETHALIN", "inchikey": "USMZPYXTVKAYST-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3", "smiles": "CN(c1c(Br)cc(Br)cc1Br)c1c(cc(cc1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3251022, "pref_name": "2,6-DICHLOROBENZAMIDE", "inchikey": "JHSPCUHPSIUQRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)", "smiles": "NC(=O)c1c(Cl)cccc1Cl"}, {"compound_id": 3441745, "pref_name": "1-(4-CHLOROPHENYL)-3-(2,4-DICHLORO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)PHENYL)UREA", "inchikey": "BTBOEZZQRMDNNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl3F2N5O2/c1-8-25-27(17(29)26(8)15(21)22)14-7-13(11(19)6-12(14)20)24-16(28)23-10-4-2-9(18)3-5-10/h2-7,15H,1H3,(H2,23,24,28)", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(NC(=O)Nc3ccc(Cl)cc3)c(Cl)cc2Cl"}, {"compound_id": 3257437, "pref_name": "O-(P-NITROPHENOXY)PHENOL", "inchikey": "DWENVBLWYBNNSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO4/c14-11-3-1-2-4-12(11)17-10-7-5-9(6-8-10)13(15)16/h1-8,14H", "smiles": "Oc1c(Oc2ccc(cc2)[N+](=O)[O-])cccc1"}, {"compound_id": 3238314, "pref_name": "BENZENE-1,2-DITHIOL", "inchikey": "JRNVQLOKVMWBFR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6S2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H", "smiles": "SC=1C=CC=CC1S"}, {"compound_id": 3443315, "pref_name": "2-METHOXY-5-{(PYRIDINE-3-YLMETHYLIMINO)METHYL}PHENOL", "inchikey": "LCTLUOCGXFTQPV-LZYBPNLTSA-N", "inchi": "InChI=1S/C14H14N2O2/c1-18-14-5-4-11(7-13(14)17)8-16-10-12-3-2-6-15-9-12/h2-9,17H,10H2,1H3/b16-8+", "smiles": "COc1ccc(\\C=N\\Cc2cccnc2)cc1O"}, {"compound_id": 3435964, "pref_name": "5-ALLYL-6-IMINO-2-THIOXO-5-(3,4,5-TRIMETHOXYBENZYL)TETRAHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "AFIVXKQQTVXTDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O4S/c1-5-6-17(14(18)19-16(25)20-15(17)21)9-10-7-11(22-2)13(24-4)12(8-10)23-3/h5,7-8H,1,6,9H2,2-4H3,(H3,18,19,20,21,25)", "smiles": "COc1cc(CC2(CC=C)C(=N)NC(=S)NC2=O)cc(OC)c1OC"}, {"compound_id": 3217123, "pref_name": "1-(3-FLUORO-4-METHOXYPHENYL)ETHAN-1-ONE", "inchikey": "LQASUDVYVOFKNK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3", "smiles": "O=C(C1=CC=C(OC)C(F)=C1)C"}, {"compound_id": 3226920, "pref_name": "3-METHYLHEPTAN-2-ONE", "inchikey": "UHRZLJZZZDOHEX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-4-5-6-7(2)8(3)9/h7H,4-6H2,1-3H3", "smiles": "O=C(C)C(C)CCCC"}, {"compound_id": 3203238, "pref_name": "2-[2-[2-[(1-OXOHEXADECYL)OXY]ETHOXY]ETHOXY]ETHYL STEARATE", "inchikey": "GLAJMFARNFZCGO-UHFFFAOYSA-N", "inchi": "InChI=1/C40H78O6/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(42)46-38-36-44-34-33-43-35-37-45-39(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-38H2,1-2H3", "smiles": "O=C(OCCOCCOCCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3246692, "pref_name": "DIETHOXYMETHANE", "inchikey": "KLKFAASOGCDTDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-3-6-5-7-4-2/h3-5H2,1-2H3", "smiles": "CCOCOCC"}, {"compound_id": 2322139, "pref_name": "UMIFENOVIR", "inchikey": "KCFYEAOKVJSACF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3", "smiles": "CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12"}, {"compound_id": 3236203, "pref_name": "2,5-DICHLORO-A-METHYLBENZYL ALCOHOL", "inchikey": "RDMKUSDLLGKMCK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8Cl2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-5,11H,1H3", "smiles": "ClC1=CC=C(Cl)C(=C1)C(O)C"}, {"compound_id": 3247131, "pref_name": "2-(4-BENZOYL-3-HYDROXYPHENOXY)ETHYL 2-METHYLPROP-2-ENOATE", "inchikey": "DOZGRCMRCPSZHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O5/c1-13(2)19(22)24-11-10-23-15-8-9-16(17(20)12-15)18(21)14-6-4-3-5-7-14/h3-9,12,20H,1,10-11H2,2H3", "smiles": "CC(=C)C(=O)OCCOc1ccc(C(=O)c2ccccc2)c(O)c1"}, {"compound_id": 3460426, "pref_name": "(S,E)-7-METHOXY-1-(PIPERIDIN-1-YL)TETRADEC-4-EN-1-ONE", "inchikey": "SHEHGPREIYXOHF-VQFGERMISA-N", "inchi": "InChI=1S/C20H37NO2/c1-3-4-5-6-9-14-19(23-2)15-10-7-11-16-20(22)21-17-12-8-13-18-21/h7,10,19H,3-6,8-9,11-18H2,1-2H3/b10-7+/t19-/m0/s1", "smiles": "CCCCCCC[C@@H](C\\C=C\\CCC(=O)N1CCCCC1)OC"}, {"compound_id": 3429220, "pref_name": "2,3-DIMETHOXY-12-[2-(4-METHYL-PIPERAZIN-1-YL)-ETHYL]-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE", "inchikey": "RUZDATVGHQQGPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N4O5/c1-28-4-6-29(7-5-28)8-9-30-25-18-12-23-24(35-15-34-23)13-20(18)27-14-19(25)16-10-21(32-2)22(33-3)11-17(16)26(30)31/h10-14H,4-9,15H2,1-3H3", "smiles": "COc1cc2C(=O)N(CCN3CCN(C)CC3)c4c(cnc5cc6OCOc6cc45)c2cc1OC"}, {"compound_id": 3241167, "pref_name": "4-PYRIMIDINAMINE, 2,6-DIMETHOXY-", "inchikey": "LNTJJKHTAZFVJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9)", "smiles": "COc1nc(OC)nc(N)c1"}, {"compound_id": 3452550, "pref_name": "1,2-BIS-(8-QUINOLYLOXYMETHYL)BENZENE", "inchikey": "UCAPWVWFYWDCDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N2O2/c1-2-8-22(18-30-24-14-4-10-20-12-6-16-28-26(20)24)21(7-1)17-29-23-13-3-9-19-11-5-15-27-25(19)23/h1-16H,17-18H2", "smiles": "C(Oc1cccc2cccnc12)c3ccccc3COc4cccc5cccnc45"}, {"compound_id": 3452874, "pref_name": "N-ACETYL-5'-(4-ISOPROPYLTHIAZOL-2-YL)-4'-PHENYL-4'H-1',2',4'-TRIAZOL-(3'-YLTHIO)ACETOHYDRAZIDE", "inchikey": "MPIQHQQFBDSFHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N6O2S2/c1-11(2)14-9-27-17(19-14)16-22-23-18(24(16)13-7-5-4-6-8-13)28-10-15(26)21-20-12(3)25/h4-9,11H,10H2,1-3H3,(H,20,25)(H,21,26)", "smiles": "CC(C)c1csc(n1)c2nnc(SCC(=O)NNC(=O)C)n2c3ccccc3"}, {"compound_id": 2319713, "pref_name": "CLINDAMYCIN PALMITATE", "inchikey": "OYSKUZDIHNKWLV-PRUAPSLNSA-N", "inchi": "InChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24-,25+,26-,28+,29+,30-,31+,32+,34+/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC"}, {"compound_id": 3251333, "pref_name": "TRIS(3-ETHYLPHENYL) PHOSPHATE", "inchikey": "QZWWNNQRBSJVLL-UHFFFAOYSA-N", "inchi": "InChI=1/C24H27O4P/c1-4-19-10-7-13-22(16-19)26-29(25,27-23-14-8-11-20(5-2)17-23)28-24-15-9-12-21(6-3)18-24/h7-18H,4-6H2,1-3H3", "smiles": "O=P(OC1=CC=CC(=C1)CC)(OC2=CC=CC(=C2)CC)OC3=CC=CC(=C3)CC"}, {"compound_id": 3434617, "pref_name": "((2R,3S,5R)-3-ACETOXY-5-(3-(P-TOLYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-2-YL)METHYL ACETATE", "inchikey": "KTRPOJGMIUXFPY-GVDBMIGSSA-N", "inchi": "InChI=1S/C18H21N3O7Se/c1-11-4-6-14(7-5-11)29(24,25)18-19-10-21(20-18)17-8-15(27-13(3)23)16(28-17)9-26-12(2)22/h4-7,10,15-17H,8-9H2,1-3H3/t15-,16+,17+/m0/s1", "smiles": "CC(=O)OC[C@H]1O[C@H](C[C@@H]1OC(=O)C)n2cnc(n2)[Se](=O)(=O)c3ccc(C)cc3"}, {"compound_id": 3434511, "pref_name": "2BETA-(2-(4-NITROPHENOXY)ETHOXY)CLOVAN-9ALPHA-OL", "inchikey": "VVXGFUYPQNOUGS-QWCYLASJSA-N", "inchi": "InChI=1S/C23H33NO5/c1-21(2)14-20(23-11-9-19(25)22(3,15-23)10-8-18(21)23)29-13-12-28-17-6-4-16(5-7-17)24(26)27/h4-7,18-20,25H,8-15H2,1-3H3/t18-,19+,20-,22-,23-/m0/s1", "smiles": "CC1(C)C[C@H](OCCOc2ccc(cc2)[N+](=O)[O-])[C@]34CC[C@@H](O)[C@@](C)(CC[C@@H]13)C4"}, {"compound_id": 3255045, "pref_name": "[D-ASP3]MC-LY", "inchikey": "HKCABZRGOQVKMF-XMKUQBJCSA-N", "inchi": "InChI=1S/C51H69N7O13/c1-28(2)23-39-48(65)57-41(51(69)70)27-43(60)53-40(25-35-16-18-36(59)19-17-35)49(66)54-37(20-15-29(3)24-30(4)42(71-9)26-34-13-11-10-12-14-34)31(5)45(62)55-38(50(67)68)21-22-44(61)58(8)33(7)47(64)52-32(6)46(63)56-39/h10-20,24,28,30-32,37-42,59H,7,21-23,25-27H2,1-6,8-9H3,(H,52,64)(H,53,60)(H,54,66)(H,55,62)(H,56,63)(H,57,65)(H,67,68)(H,69,70)/b20-15+,29-24+/t30-,31-,32+,37-,38+,39-,40-,41+,42-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3220064, "pref_name": "ETHYL 2-CYANO-4-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)-2-BUTENOATE", "inchikey": "FDAVWZNEFYRZSM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21NO2/c1-5-18-14(17)12(10-16)7-9-13-8-6-11(2)15(13,3)4/h6-7,13H,5,8-9H2,1-4H3", "smiles": "N#CC(=CCC1CC=C(C)C1(C)C)C(=O)OCC"}, {"compound_id": 3211640, "pref_name": "N-CYCLODECYLMETHYLAMINE", "inchikey": "BOYGZZJDNIMQTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23N/c1-12-11-9-7-5-3-2-4-6-8-10-11/h11-12H,2-10H2,1H3", "smiles": "CNC1CCCCCCCCC1"}, {"compound_id": 3241687, "pref_name": "TRIALLYL PHOSPHATE", "inchikey": "XHGIFBQQEGRTPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-6H,1-3,7-9H2", "smiles": "C=CCOP(=O)(OCC=C)OCC=C"}, {"compound_id": 3197974, "pref_name": "1,3-BIS(1,1,2,2-TETRAFLUOROETHOXY)BENZENE", "inchikey": "BGSNJTVHTSPYDP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6F8O2/c11-7(12)9(15,16)19-5-2-1-3-6(4-5)20-10(17,18)8(13)14/h1-4,7-8H", "smiles": "FC(F)C(F)(F)OC1=CC=CC(OC(F)(F)C(F)F)=C1"}, {"compound_id": 3224442, "pref_name": "ETHOXYDIETHYLALUMINIUM", "inchikey": "GCPCLEKQVMKXJM-UHFFFAOYSA-N", "inchi": "InChI=1/C2H5O.2C2H5.Al/c1-2-3;2*1-2;/h2H2,1H3;2*1H2,2H3;/q-1;;;+1/rC6H15AlO/c1-4-7(5-2)8-6-3/h4-6H2,1-3H3", "smiles": "CCO[Al](CC)CC"}, {"compound_id": 3445813, "pref_name": "N-CHLOROACETYL-3-METHYL-2,6-BIS(P-METHOXYPHENYL)PIPERIDIN-4-ONE", "inchikey": "RVOFQNDTDSJKSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClNO4/c1-14-20(25)12-19(15-4-8-17(27-2)9-5-15)24(21(26)13-23)22(14)16-6-10-18(28-3)11-7-16/h4-11,14,19,22H,12-13H2,1-3H3", "smiles": "COc1ccc(cc1)C2CC(=O)C(C)C(N2C(=O)CCl)c3ccc(OC)cc3"}, {"compound_id": 3199446, "pref_name": "3,2P-DIHYDROXYFLAVONE", "inchikey": "VECGDSZOFMYGAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-11-7-3-1-5-9(11)15-14(18)13(17)10-6-2-4-8-12(10)19-15/h1-8,16,18H", "smiles": "c1ccc(c(c1)c1c(c(=O)c2ccccc2o1)O)O"}, {"compound_id": 3458295, "pref_name": "1-(2-FLUOROPHENYL)-3-(2,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "QGNWUBPUCGAOFF-CMDGGOBGSA-N", "inchi": "InChI=1S/C18H17FO4/c1-21-16-11-18(23-3)17(22-2)10-12(16)8-9-15(20)13-6-4-5-7-14(13)19/h4-11H,1-3H3/b9-8+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2ccccc2F)cc1OC"}, {"compound_id": 2320528, "pref_name": "ODEVIXIBAT", "inchikey": "XULSCZPZVQIMFM-IPZQJPLYSA-N", "inchi": "InChI=1S/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/t28-,34+/m0/s1", "smiles": "CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1"}, {"compound_id": 3439717, "pref_name": "6-BROMO-3-(6-(2-METHOXYPHENYL)-2-(MORPHOLINOMETHYLAMINO)PYRIMIDIN-4-YL)-2H-CHROMEN-2-ONE", "inchikey": "KUCIRJXNQBARGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23BrN4O4/c1-32-23-5-3-2-4-18(23)20-14-21(29-25(28-20)27-15-30-8-10-33-11-9-30)19-13-16-12-17(26)6-7-22(16)34-24(19)31/h2-7,12-14H,8-11,15H2,1H3,(H,27,28,29)", "smiles": "COc1ccccc1c2cc(nc(NCN3CCOCC3)n2)C4=Cc5cc(Br)ccc5OC4=O"}, {"compound_id": 3238081, "pref_name": "BIS[1-(ISOPROPYL)-2,2-DIMETHYL-3-(2-METHYL-1-OXOPROPOXY)PROPYL] SUCCINATE", "inchikey": "YSMQUFSPEWTPTR-UHFFFAOYSA-N", "inchi": "InChI=1/C28H50O8/c1-17(2)23(27(9,10)15-33-25(31)19(5)6)35-21(29)13-14-22(30)36-24(18(3)4)28(11,12)16-34-26(32)20(7)8/h17-20,23-24H,13-16H2,1-12H3", "smiles": "O=C(OC(C(C)C)C(C)(C)COC(=O)C(C)C)CCC(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C"}, {"compound_id": 3435235, "pref_name": "ETHYL 1-(3-CHLOROPYRIDIN-2-YL)-5-(2-METHYL-6-(PROPYLCARBAMOYL)PHENYLCARBAMOYL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "WACTZCNAPAIGBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24ClN5O4/c1-4-11-26-21(30)15-9-6-8-14(3)19(15)27-22(31)18-13-17(23(32)33-5-2)28-29(18)20-16(24)10-7-12-25-20/h6-10,12-13H,4-5,11H2,1-3H3,(H,26,30)(H,27,31)", "smiles": "CCCNC(=O)c1cccc(C)c1NC(=O)c2cc(nn2c3ncccc3Cl)C(=O)OCC"}, {"compound_id": 3232080, "pref_name": "[1,1'-BIPHENYL]-4-CARBOXAMIDE, 4'-[[4'-[[[5-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL]AMINO]CARBONYL][1,1'-BIPHENYL]-4-YL]AZO]-N-(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)-", "inchikey": "NNTKWSQGSXAZPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C61H37N5O7/c67-55-44-11-4-5-12-45(44)56(68)52-46(55)13-6-16-49(52)63-60(72)40-23-19-35(20-24-40)37-27-31-42(32-28-37)65-66-43-33-29-38(30-34-43)36-21-25-41(26-22-36)61(73)64-51-18-8-15-48-54(51)58(70)47-14-7-17-50(53(47)57(48)69)62-59(71)39-9-2-1-3-10-39/h1-34H,(H,62,71)(H,63,72)(H,64,73)/b66-65+", "smiles": "O=C(Nc1cccc2c1C(=O)c1cccc(NC(=O)c3ccc(cc3)c3ccc(cc3)N=Nc3ccc(cc3)c3ccc(cc3)C(=O)Nc3c4C(=O)c5c(cccc5)C(=O)c4ccc3)c1C2=O)c1ccccc1"}, {"compound_id": 3432340, "pref_name": "1-ACETYL-3-(4-BROMOPHENYL)-5-(2,3-DICHLOROPHENYL)-4,5-DIHYDRO-(1H)-PYRAZOLE ", "inchikey": "CQCWBMHCMIEWCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrCl2N2O/c1-10(23)22-16(13-3-2-4-14(19)17(13)20)9-15(21-22)11-5-7-12(18)8-6-11/h2-8,16H,9H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2cccc(Cl)c2Cl)c3ccc(Br)cc3"}, {"compound_id": 3222534, "pref_name": "A-(ISOPROPYL)-&LT", "inchikey": "BHHSAAAGWSTDGV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O/c1-11(2)13(15)10-14(3,4)12-8-6-5-7-9-12/h11-13,15H,5-10H2,1-4H3", "smiles": "OC(CC(C)(C)C1CCCCC1)C(C)C"}, {"compound_id": 3456284, "pref_name": "DICITRONELLYL PHOSPHOROTHIONATE", "inchikey": "WZQRGRRDGCAVIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H43O3PS/c1-8-23-26(27,24-17-15-21(6)13-9-11-19(2)3)25-18-16-22(7)14-10-12-20(4)5/h11-12,21-22H,8-10,13-18H2,1-7H3", "smiles": "CCOP(=S)(OCCC(C)CCC=C(C)C)OCCC(C)CCC=C(C)C"}, {"compound_id": 3454079, "pref_name": "N-(2,4-DICHLOROPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "ILQSOZLEIKBAOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2O/c1-2-14-13-6-12-9-4-3-7(10)5-8(9)11/h3-6H,2H2,1H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1ccc(Cl)cc1Cl"}, {"compound_id": 3256449, "pref_name": "3-((ETHYLPHENYLAMINO)METHYL)BENZENESULFONIC ACID", "inchikey": "BQGRVFPPZJPWPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO3S/c1-2-16(14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)", "smiles": "CCN(Cc1cccc(c1)S(=O)(=O)O)c1ccccc1"}, {"compound_id": 3196190, "pref_name": "QUINPIROLE", "inchikey": "FTSUPYGMFAPCFZ-ZWNOBZJWSA-N", "inchi": "InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1", "smiles": "CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@@H]12"}, {"compound_id": 3452446, "pref_name": "N-(5-AMINOPENTANE-2YL)-2,6-DIMETHOXY-4-METHYL-5-(2-(TRIFLUOROMETHYL)CYCLOHEXYLOXY)QUINOLIN-8-AMINE", "inchikey": "DANVDBHAJGECBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34F3N3O3/c1-14-12-20(32-4)30-22-17(29-15(2)8-7-11-28)13-19(31-3)23(21(14)22)33-18-10-6-5-9-16(18)24(25,26)27/h12-13,15-16,18,29H,5-11,28H2,1-4H3", "smiles": "COc1cc(C)c2c(OC3CCCCC3C(F)(F)F)c(OC)cc(NC(C)CCCN)c2n1"}, {"compound_id": 3213655, "pref_name": "2-((4-CHLOROPHENYL)ACETYL)BENZOIC ACID", "inchikey": "BDSINYHJZLINDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClO3/c16-11-7-5-10(6-8-11)9-14(17)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)", "smiles": "OC(=O)c1c(cccc1)C(=O)Cc1ccc(Cl)cc1"}, {"compound_id": 3234963, "pref_name": "2-CHLORO-2-BUTENAL", "inchikey": "GMUIHGWBQIUCST-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5ClO/c1-2-4(5)3-6/h2-3H,1H3", "smiles": "O=CC(Cl)=CC"}, {"compound_id": 3434455, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 2-(2-CHLOROPHENYL)ACETATE", "inchikey": "RUAMFLICWODBNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24ClNO4/c1-15-7-8-16(2)19(13-15)22-23(25(27-24(22)30)11-9-18(28)10-12-25)31-21(29)14-17-5-3-4-6-20(17)26/h3-8,13H,9-12,14H2,1-2H3,(H,27,30)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)Cc3ccccc3Cl)C4(CCC(=O)CC4)NC2=O"}, {"compound_id": 3254705, "pref_name": "2,2,2-TRICHLOROETHYLIDENE DIMETHACRYLATE", "inchikey": "JBSVNYYKRNVOME-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11Cl3O4/c1-5(2)7(14)16-9(10(11,12)13)17-8(15)6(3)4/h9H,1,3H2,2,4H3", "smiles": "O=C(OC(OC(=O)C(=C)C)C(Cl)(Cl)Cl)C(=C)C"}, {"compound_id": 3459426, "pref_name": "1-BENZHYDRYLAZETIDIN-3-YL 4-(TRIFLUOROMETHOXY)PHENYLCARBAMATE", "inchikey": "QUDPFNRHCIUVKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21F3N2O3/c25-24(26,27)32-20-13-11-19(12-14-20)28-23(30)31-21-15-29(16-21)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21-22H,15-16H2,(H,28,30)", "smiles": "FC(F)(F)Oc1ccc(NC(=O)OC2CN(C2)C(c3ccccc3)c4ccccc4)cc1"}, {"compound_id": 2128596, "pref_name": "UMBRALISIB", "inchikey": "IUVCFHHAEHNCFT-INIZCTEOSA-N", "inchi": "InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1", "smiles": "CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F"}, {"compound_id": 3247543, "pref_name": "EGLUMETAD (EGLUMEGAD)", "inchikey": "VTAARTQTOOYTES-RGDLXGNYSA-N", "inchi": "InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1", "smiles": "N[C@]1(CC[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O;O.N[C@]1(CC[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O"}, {"compound_id": 3235024, "pref_name": "3-[(ACETOXY)METHYL]NONAN-1-OIC ACID", "inchikey": "GDROPORAYQUYKG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O4/c1-3-4-5-6-7-11(8-12(14)15)9-16-10(2)13/h11H,3-9H2,1-2H3,(H,14,15)", "smiles": "O=C(O)CC(COC(=O)C)CCCCCC"}, {"compound_id": 3247094, "pref_name": "3,3,5,5-TETRAKIS(TERT-BUTYL)-2,2-DIHYDROXYBIPHENYL, CYCLIC ESTER WITH [3-(3-TERT-BUTYL-4-HYDROXY-5-METHYLPHENYL)PROPYL]OXYPHOSPHONOUS ACID", "inchikey": "MSXXDBCLAKQJQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H61O4P/c1-26-20-27(21-32(35(26)43)40(8,9)10)18-17-19-44-47-45-36-30(22-28(38(2,3)4)24-33(36)41(11,12)13)31-23-29(39(5,6)7)25-34(37(31)46-47)42(14,15)16/h20-25,43H,17-19H2,1-16H3", "smiles": "CC1=CC(CCCOP2OC3=C(C=C(C=C3C3=CC(=CC(=C3O2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C"}, {"compound_id": 3244617, "pref_name": "CYCLOHEXANE, IODO-", "inchikey": "FUCOMWZKWIEKRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11I/c7-6-4-2-1-3-5-6/h6H,1-5H2", "smiles": "IC1CCCCC1"}, {"compound_id": 3234141, "pref_name": "C10 ALCOHOL, 6 EO, 1 PO", "inchikey": "ROGFPURNAVLTGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52O8/c1-3-4-5-6-7-8-9-10-12-32-24-25(2)33-23-22-31-21-20-30-19-18-29-17-16-28-15-14-27-13-11-26/h25-26H,3-24H2,1-2H3", "smiles": "CCCCCCCCCCOCC(OCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3213265, "pref_name": "2-FLUORO-5-METHYLANILINE", "inchikey": "QZUXMXZNVAJNSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8FN/c1-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3", "smiles": "Cc1ccc(F)c(N)c1"}, {"compound_id": 3445408, "pref_name": "[2-[2-[4-[3-[1-(4-ISOBUTYLPHENYL)ETHYL]-5-THIOXO-1H-1,2,4-TRIAZOL-4-YL]-2-[[(2-NITROOXYACETYL)AMINO]CARBAMOYL]BENZOYL]HYDRAZINO]-2-OXO-ETHYL]NITRATE", "inchikey": "IWJYSUHJJHCWQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N9O10S/c1-14(2)10-16-4-6-17(7-5-16)15(3)23-29-32-26(46)33(23)18-8-9-19(24(38)30-27-21(36)12-44-34(40)41)20(11-18)25(39)31-28-22(37)13-45-35(42)43/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,27,36)(H,28,37)(H,30,38)(H,31,39)(H,32,46)", "smiles": "CC(C)Cc1ccc(cc1)C(C)C2=NNC(=S)N2c3ccc(C(=O)NNC(=O)CO[N+](=O)[O-])c(c3)C(=O)NNC(=O)CO[N+](=O)[O-]"}, {"compound_id": 3437897, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-3-(3,4-DICHLOROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "SYSZMINDUYUIES-ULIFNZDWSA-N", "inchi": "InChI=1S/C28H23Cl3N4O2/c1-37-22-10-7-18(8-11-22)23-17-26(34-13-2-3-14-34)35(21-6-4-5-19(29)15-21)28(36)27(23)33-32-20-9-12-24(30)25(31)16-20/h4-12,15-17H,2-3,13-14H2,1H3/b33-32+", "smiles": "COc1ccc(cc1)C2=C(N=Nc3ccc(Cl)c(Cl)c3)C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3250765, "pref_name": "ACETIC ACID, BROMO-, 1,1-DIMETHYLETHYL ESTER", "inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11BrO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3", "smiles": "CC(C)(C)OC(=O)CBr"}, {"compound_id": 3431812, "pref_name": "O,O-DIETHYL S-HYDROGEN PHOSPHOROTHIOATE", "inchikey": "PKUWKAXTAVNIJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)", "smiles": "CCOP(=S)(O)OCC"}, {"compound_id": 3446499, "pref_name": "7-CYCLOHEXYLOXYCOUMARIN", "inchikey": "BAPFZLJZFSZZTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O3/c16-15-9-7-11-6-8-13(10-14(11)18-15)17-12-4-2-1-3-5-12/h6-10,12H,1-5H2", "smiles": "O=C1Oc2cc(OC3CCCCC3)ccc2C=C1"}, {"compound_id": 3256323, "pref_name": "P-TERT-BUTOXYANISOLE", "inchikey": "SOEWHLJEXIKEPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-11(2,3)13-10-7-5-9(12-4)6-8-10/h5-8H,1-4H3", "smiles": "COc1ccc(OC(C)(C)C)cc1"}, {"compound_id": 3237397, "pref_name": "VALPROMIDE", "inchikey": "OMOMUFTZPTXCHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)", "smiles": "CCCC(CCC)C(O)=N"}, {"compound_id": 3261379, "pref_name": "3-AMINO-N-[2,5-DIHYDRO-5-OXO-1-(2,4,5-TRICHLOROPHENYL)-1H-PYRAZOL-4-YL]BENZAMIDE", "inchikey": "HZCZJNPXUSCLSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11Cl3N4O2/c17-10-5-12(19)14(6-11(10)18)23-16(25)13(7-21-23)22-15(24)8-2-1-3-9(20)4-8/h1-7,21H,20H2,(H,22,24)", "smiles": "O=C(NC1=CNN(C1=O)C2=CC(Cl)=C(Cl)C=C2Cl)C=3C=CC=C(N)C3"}, {"compound_id": 3431391, "pref_name": "2-(4-(CYCLOHEXYLMETHYL)-6-(4-FLUOROPHENYL)-3-OXO-3,4-DIHYDROPYRIDO[2,3-B]PYRAZIN-2-YLAMINO)-N,N-DIMETHYLACETAMIDE", "inchikey": "SYWZCSBDISHYLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28FN5O2/c1-29(2)21(31)14-26-22-24(32)30(15-16-6-4-3-5-7-16)23-20(27-22)13-12-19(28-23)17-8-10-18(25)11-9-17/h8-13,16H,3-7,14-15H2,1-2H3,(H,26,27)", "smiles": "CN(C)C(=O)CNC1=Nc2ccc(nc2N(CC3CCCCC3)C1=O)c4ccc(F)cc4"}, {"compound_id": 3430499, "pref_name": "ZALUZANIN C", "inchikey": "XFVLNEYIZGZDHP-PEDHHIEDSA-N", "inchi": "InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12-,13-,14-/m0/s1", "smiles": "O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C"}, {"compound_id": 3227261, "pref_name": "8-BROMOADENOSINE 2',3',5'-TRIACETATE", "inchikey": "HRCLVNMFELGYPE-SDBHATRESA-N", "inchi": "InChI=1/C16H18BrN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-14-10(21-16(22)17)13(18)19-5-20-14/h5,9,11-12,15H,4H2,1-3H3,(H2,18,19,20)", "smiles": "O=C(OCC1OC(N2C(Br)=NC=3C(=NC=NC32)N)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3198489, "pref_name": "FURO(2,3-B)QUINOLINIUM, 2,3-DIHYDRO-6-HYDROXY-2-(1-HYDROXY-1-METHYLETHYL)-4-METHOXY-9-METHYL-, (R)-", "inchikey": "RUZDYQSFFIVRRP-CYBMUJFWSA-O", "inchi": "InChI=1S/C16H19NO4/c1-16(2,19)13-8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-13/h5-7,13,19H,8H2,1-4H3/p+1/t13-/m1/s1", "smiles": "COC1=C2C[C@@H](OC2=[N+](C)C2=C1C=C(O)C=C2)C(C)(C)O"}, {"compound_id": 3233714, "pref_name": "2-[ETHYL[4-[(5-NITRO-2,1-BENZISOTHIAZOL-3-YL)AZO]PHENYL]AMINO]ETHYL BUTYLCARBAMATE", "inchikey": "GJXXPCFAWINJIL-UHFFFAOYSA-N", "inchi": "InChI=1/C22H26N6O4S/c1-3-5-12-23-22(29)32-14-13-27(4-2)17-8-6-16(7-9-17)24-25-21-19-15-18(28(30)31)10-11-20(19)26-33-21/h6-11,15H,3-5,12-14H2,1-2H3,(H,23,29)", "smiles": "O=C(OCCN(C1=CC=C(N=NC=2SN=C3C=CC(=CC23)[N+](=O)[O-])C=C1)CC)NCCCC"}, {"compound_id": 3452592, "pref_name": "7-(1-ALLYL-6-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-10,10-DIMETHYL-9,11-DIHYDROBENZOPYRANO[3,2-C]CHROMENE-6,8(7H)-DIONE", "inchikey": "GPAASRUXUOEOJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H27NO5/c1-5-12-32-21-11-10-17(2)13-18(21)14-20(29(32)34)25-26-22(33)15-31(3,4)16-24(26)36-28-19-8-6-7-9-23(19)37-30(35)27(25)28/h5-11,13-14,25H,1,12,15-16H2,2-4H3", "smiles": "Cc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C4=C(CC(C)(C)CC4=O)OC5=C3C(=O)Oc6ccccc56"}, {"compound_id": 3228388, "pref_name": "TRIS(OXIRANYLMETHYL) BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "YNOWBNNLZSSIHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O9/c19-16(25-7-11-4-22-11)10-1-2-14(17(20)26-8-12-5-23-12)15(3-10)18(21)27-9-13-6-24-13/h1-3,11-13H,4-9H2", "smiles": "O=C(OCC1CO1)c1ccc(C(=O)OCC2CO2)c(c1)C(=O)OCC1CO1"}, {"compound_id": 3258854, "pref_name": "ISOURAMIL", "inchikey": "SPOYOCCBDWULRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O3/c5-2-1(8)3(9)7-4(10)6-2/h8H,(H4,5,6,7,9,10)", "smiles": "NC1=C(O)C(=O)NC(=O)N1"}, {"compound_id": 3436462, "pref_name": "3-(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE ", "inchikey": "UYDVSPWNXJYSMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12ClN3OS/c22-14-10-11-18-17(12-14)24-21(27-18)25-19(13-6-2-1-3-7-13)23-16-9-5-4-8-15(16)20(25)26/h1-12H", "smiles": "Clc1ccc2sc(nc2c1)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3453631, "pref_name": "S-SEC-BUTYL O-ETHYL PYRROLIDIN-1-YLPHOSPHONOTHIOATE", "inchikey": "OTMCPJZWNKYUDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22NO2PS/c1-4-10(3)15-14(12,13-5-2)11-8-6-7-9-11/h10H,4-9H2,1-3H3", "smiles": "CCOP(=O)(SC(C)CC)N1CCCC1"}, {"compound_id": 3202692, "pref_name": "PHENOL, 2-[4-(4-METHOXYPHENYL)-6-PHENYL-1,3,5-TRIAZIN-2-YL]-", "inchikey": "VARDNKCBWBOEBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N3O2/c1-27-17-13-11-16(12-14-17)21-23-20(15-7-3-2-4-8-15)24-22(25-21)18-9-5-6-10-19(18)26/h2-14,26H,1H3", "smiles": "COc1ccc(cc1)-c1nc(nc(n1)-c1ccccc1O)-c1ccccc1"}, {"compound_id": 3195626, "pref_name": "C12 ALCOHOL, 5 EO 1 T-BUO", "inchikey": "OGTNAQZILPMDDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O7/c1-26(2,3)33-16-13-11-9-7-5-4-6-8-10-12-15-28-18-20-30-22-24-32-25-23-31-21-19-29-17-14-27/h27H,4-25H2,1-3H3", "smiles": "OCCOCCOCCOCCOCCOCCCCCCCCCCCCOC(C)(C)C"}, {"compound_id": 2127448, "pref_name": "MOXIFLOXACIN", "inchikey": "FABPRXSRWADJSP-MEDUHNTESA-N", "inchi": "InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1", "smiles": "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12"}, {"compound_id": 3219817, "pref_name": "BIS(2-ETHOXYETHYL) FUMARATE", "inchikey": "FAOJZHMRXJJQCB-AATRIKPKSA-N", "inchi": "InChI=1/C12H20O6/c1-3-15-7-9-17-11(13)5-6-12(14)18-10-8-16-4-2/h5-6H,3-4,7-10H2,1-2H3", "smiles": "CCOCCOC(=O)C=CC(=O)OCCOCC"}, {"compound_id": 3436033, "pref_name": "(Z)-2-(5-CHLORO-1-(4-FLUOROBENZYL)-2-OXOINDOLIN-3-YLIDENE)-N-(4-CHLOROPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "DFSQWSGIMCNSDO-OOAXWGSJSA-N", "inchi": "InChI=1S/C22H15Cl2FN4OS/c23-14-3-8-17(9-4-14)26-22(31)28-27-20-18-11-15(24)5-10-19(18)29(21(20)30)12-13-1-6-16(25)7-2-13/h1-11H,12H2,(H2,26,28,31)/b27-20-", "smiles": "Fc1ccc(CN2C(=O)\\C(=N/NC(=S)Nc3ccc(Cl)cc3)\\c4cc(Cl)ccc24)cc1"}, {"compound_id": 3254342, "pref_name": "[D\u2010ASP3,ADMADDA5,DHA7]MC\u2010HILR", "inchikey": "DYVNDYGAKNUGLZ-PVSWEASFSA-N", "inchi": "InChI=1S/C49H72N10O13/c1-9-26(2)23-37-46(67)59-38(48(70)71)25-41(62)55-35(16-13-21-52-49(50)51)45(66)56-34(18-17-27(3)22-28(4)39(72-32(8)60)24-33-14-11-10-12-15-33)29(5)42(63)57-36(47(68)69)19-20-40(61)53-30(6)43(64)54-31(7)44(65)58-37/h10-12,14-15,17-18,22,26,28-29,31,34-39H,6,9,13,16,19-21,23-25H2,1-5,7-8H3,(H,53,61)(H,54,64)(H,55,62)(H,56,66)(H,57,63)(H,58,65)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,27-22+/t26-,28-,29-,31+,34-,35-,36+,37-,38+,39-/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](C[C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O"}, {"compound_id": 3250210, "pref_name": "2-NITRO-1-\u00df-D-RIBOFURANOSYL-1H-IMIDAZOLE", "inchikey": "GEPYEWPQCQPUJN-DBRKOABJSA-N", "inchi": "InChI=1/C8H11N3O6/c12-3-4-5(13)6(14)7(17-4)10-2-1-9-8(10)11(15)16/h1-2,4-7,12-14H,3H2", "smiles": "O=[N+]([O-])C1=NC=CN1C2OC(CO)C(O)C2O"}, {"compound_id": 3246772, "pref_name": "17\u00df-HYDROXYANDROST-4-EN-3-ONE OCTANOATE", "inchikey": "KCQOWSKVHVGCCF-ZLQWOROUSA-N", "inchi": "InChI=1/C27H42O3/c1-4-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-18-20(28)14-16-26(19,2)23(21)15-17-27(22,24)3/h18,21-24H,4-17H2,1-3H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)CCCCCCC"}, {"compound_id": 3229408, "pref_name": "2-(BROMOMETHYL)-2-(2,4-DICHLOROPHENYL)-1,3-DIOXOLANE", "inchikey": "KSCVSVDHVXNGCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9BrCl2O2/c11-6-10(14-3-4-15-10)8-2-1-7(12)5-9(8)13/h1-2,5H,3-4,6H2", "smiles": "Clc1cc(Cl)c(cc1)C1(CBr)OCCO1"}, {"compound_id": 3253746, "pref_name": "BIS[5-AMINO-1,1-DIMETHYLHEXYL] HYDROGEN PHOSPHATE", "inchikey": "TXYNAKWXMMCIKR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H37N2O4P/c1-13(17)9-7-11-15(3,4)21-23(19,20)22-16(5,6)12-8-10-14(2)18/h13-14H,7-12,17-18H2,1-6H3,(H,19,20)", "smiles": "O=P(O)(OC(C)(C)CCCC(N)C)OC(C)(C)CCCC(N)C"}, {"compound_id": 3206044, "pref_name": "C10, 8 EO CARBOXYMETHYLATED ACID", "inchikey": "NYNUYCNWLODHFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O10/c1-2-3-4-5-6-7-8-9-10-29-11-12-30-13-14-31-15-16-32-17-18-33-19-20-34-21-22-35-23-24-36-25-26(27)28/h2-25H2,1H3,(H,27,28)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCC"}, {"compound_id": 3220491, "pref_name": "3-FLUORO-P-TOLUIDINE", "inchikey": "MGRHBBRSAFPBIN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8FN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3", "smiles": "FC1=CC(N)=CC=C1C"}, {"compound_id": 3213154, "pref_name": "PHENOL, 4-DODECYL-2-[(2-NITROPHENYL)AZO]-", "inchikey": "HBILSJNKFHVBOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33N3O3/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-24(28)22(19-20)26-25-21-15-12-13-16-23(21)27(29)30/h12-13,15-19,25H,2-11,14H2,1H3/b26-22+", "smiles": "CCCCCCCCCCCCC1=C/C(=NNc2ccccc2[N+](=O)[O-])/C(=O)C=C1"}, {"compound_id": 3257527, "pref_name": "4,4',4''-ETHANE-1,1,1-TRIYLTRIPHENOL", "inchikey": "BRPSWMCDEYMRPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O3/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,21-23H,1H3", "smiles": "CC(C1=CC=C(O)C=C1)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1"}, {"compound_id": 3257012, "pref_name": "3-METHYL-2-PYRIDONE", "inchikey": "MVKDNXIKAWKCCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)", "smiles": "Cc1ccc[nH]c1=O"}, {"compound_id": 3241271, "pref_name": "(Z)-HEXADEC-7-EN-1-OL", "inchikey": "KKGMASVOOYPIGJ-KTKRTIGZSA-N", "inchi": "InChI=1/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,17H,2-8,11-16H2,1H3", "smiles": "OCCCCCCC=CCCCCCCCC"}, {"compound_id": 3255967, "pref_name": "6-(5-CHLORO-2-PYRIDYL)-6,7-DIHYDRO-7-HYDROXY-5H-PYRROLO[3,4-B]PYRAZIN-5-ONE", "inchikey": "FUUXOEKDNNWZTR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H7ClN4O2/c12-6-1-2-7(15-5-6)16-10(17)8-9(11(16)18)14-4-3-13-8/h1-5,10,17H", "smiles": "O=C1C2=NC=CN=C2C(O)N1C3=NC=C(Cl)C=C3"}, {"compound_id": 3460499, "pref_name": "2-(4-HYDROXY-3-METHOXY-5-NITROPHENYL)-5,7-DIMETHOXYCHROMAN-4-ONE", "inchikey": "GHIOPBFGGRYJLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO8/c1-24-10-6-14(25-2)17-12(20)8-13(27-15(17)7-10)9-4-11(19(22)23)18(21)16(5-9)26-3/h4-7,13,21H,8H2,1-3H3", "smiles": "COc1cc(OC)c2C(=O)CC(Oc2c1)c3cc(OC)c(O)c(c3)[N+](=O)[O-]"}, {"compound_id": 3426614, "pref_name": "ACETYLSHIKONIN", "inchikey": "WNFXUXZJJKTDOZ-OAHLLOKOSA-N", "inchi": "InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1", "smiles": "CC(=CC[C@@H](OC(=O)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C"}, {"compound_id": 3257440, "pref_name": "METHYL L-THREONINATE HYDROCHLORIDE", "inchikey": "OZSJLLVVZFTDEY-LXNQBTANSA-N", "inchi": "InChI=1/C5H11NO3.ClH/c1-3(7)4(6)5(8)9-2;/h3-4,7H,6H2,1-2H3;1H", "smiles": "Cl.COC(=O)[C@@H](N)C(C)O"}, {"compound_id": 3246004, "pref_name": "2,4,6-TRIBENZYL-1,3,5-TRIOXANE", "inchikey": "ZHTQEDBVQSVWEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24O3/c1-4-10-19(11-5-1)16-22-25-23(17-20-12-6-2-7-13-20)27-24(26-22)18-21-14-8-3-9-15-21/h1-15,22-24H,16-18H2/t22-,23+,24-", "smiles": "C(C1OC(Cc2ccccc2)OC(Cc2ccccc2)O1)c1ccccc1"}, {"compound_id": 3239418, "pref_name": "HEXANE, 1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUORO-1-(PENTAFLUOROETHOXY)-", "inchikey": "YMQHIOLQSRSEFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F18O/c9-1(10,3(13,14)5(17,18)19)2(11,12)4(15,16)7(23,24)27-8(25,26)6(20,21)22", "smiles": "FC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3429804, "pref_name": "4-(BIS(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)METHYL)BENZOIC ACID", "inchikey": "CSJVCXMPCBECQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16O8/c27-22-15-5-1-3-7-17(15)33-25(31)20(22)19(13-9-11-14(12-10-13)24(29)30)21-23(28)16-6-2-4-8-18(16)34-26(21)32/h1-12,19,27-28H,(H,29,30)", "smiles": "OC(=O)c1ccc(cc1)C(C2=C(O)c3ccccc3OC2=O)C4=C(O)c5ccccc5OC4=O"}, {"compound_id": 3455443, "pref_name": "N-SEC-BUTYL-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "FKWVUIUOCHWTQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17F3N2O3/c1-5-7(2)17(4)9(18)6-19-11-8(3)10(16-20-11)12(13,14)15/h7H,5-6H2,1-4H3", "smiles": "CCC(C)N(C)C(=O)COc1onc(c1C)C(F)(F)F"}, {"compound_id": 3430140, "pref_name": "METHYLTHIONINIUM CHLORIDE", "inchikey": "CXKWCBBOMKCUKX-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CN(C)c1ccc2N=C3C=CC(=[N+](C)C)C=C3Sc2c1"}, {"compound_id": 3451453, "pref_name": "3-(3-BROMOPHENYL)-N-PROPYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "OOJGORWDPMRWJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16BrN3S/c1-2-7-15-13(18)17-8-6-12(16-17)10-4-3-5-11(14)9-10/h3-5,9H,2,6-8H2,1H3,(H,15,18)", "smiles": "CCCNC(=S)N1CCC(=N1)c2cccc(Br)c2"}, {"compound_id": 3441030, "pref_name": "METHYL 3-(4-CHLOROPHENYL)PROPANOATE", "inchikey": "YWDQMQUSUGZXMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,4,7H2,1H3", "smiles": "COC(=O)CCc1ccc(Cl)cc1"}, {"compound_id": 3259964, "pref_name": "3-(6-METHOXY-1,4-DIMETHYL-9H-CARBAZOL-2-YL)ACRYLIC ACID", "inchikey": "AMXZMQUKJRFNLM-QPJJXVBHSA-N", "inchi": "InChI=1/C18H17NO3/c1-10-8-12(4-7-16(20)21)11(2)18-17(10)14-9-13(22-3)5-6-15(14)19-18/h4-9,19H,1-3H3,(H,20,21)", "smiles": "O=C(O)C=CC=1C=C(C=2C3=CC(OC)=CC=C3NC2C1C)C"}, {"compound_id": 3255540, "pref_name": "2-MERCAPTOETHYL 3,5,5-TRIMETHYLHEXANOATE", "inchikey": "HCIZFLGIBDLOLH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2S/c1-9(8-11(2,3)4)7-10(12)13-5-6-14/h9,14H,5-8H2,1-4H3", "smiles": "O=C(OCCS)CC(C)CC(C)(C)C"}, {"compound_id": 3455662, "pref_name": "5-(2-FLUOROPHENYL)-2-(4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "LAIWBGPJDPLQDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8F4N2O2S/c16-12-4-2-1-3-11(12)13-20-14(22)21(24-13)9-5-7-10(8-6-9)23-15(17,18)19/h1-8H", "smiles": "Fc1ccccc1C2=NC(=O)N(S2)c3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3251142, "pref_name": "SALFLUVERINE", "inchikey": "WQDAVGDBWHWDSC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-13(20)11-6-1-2-7-12(11)19/h1-8,19H,(H,18,20)", "smiles": "O=C(NC1=CC=CC(=C1)C(F)(F)F)C=2C=CC=CC2O"}, {"compound_id": 3243157, "pref_name": "3-HYDROXY-7-METHOXY-N-(3-(MORPHOLINO)PROPYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "LVWUUYNJAWJGTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O4/c1-24-16-4-3-14-13-18(22)17(12-15(14)11-16)19(23)20-5-2-6-21-7-9-25-10-8-21/h3-4,11-13,22H,2,5-10H2,1H3,(H,20,23)", "smiles": "COc1cc2cc(C(=O)NCCCN3CCOCC3)c(O)cc2cc1"}, {"compound_id": 3447613, "pref_name": "(2S,3AS,6AS)-2-CYCLOHEXYLHEXAHYDROFURO[2,3-B]FURAN-3A-OL", "inchikey": "IOOWRHLUVKFGFF-SRVKXCTJSA-N", "inchi": "InChI=1S/C12H20O3/c13-12-6-7-14-11(12)15-10(8-12)9-4-2-1-3-5-9/h9-11,13H,1-8H2/t10-,11-,12-/m0/s1", "smiles": "O[C@]12CCO[C@H]1O[C@@H](C2)C3CCCCC3"}, {"compound_id": 3255629, "pref_name": "PROMETON", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)", "smiles": "CC(C)NC1=NC(=NC(=N1)OC)NC(C)C"}, {"compound_id": 3221183, "pref_name": "ORNOPROSTIL", "inchikey": "BBRBUTFBTUFFBU-LHACABTQSA-N", "inchi": 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"InChI=1S/C22H26FN5O3/c1-25-20-18(21(30)26(2)22(25)31)28(14-24-20)11-3-10-27-12-8-16(9-13-27)19(29)15-4-6-17(23)7-5-15/h4-7,14,16H,3,8-13H2,1-2H3", "smiles": "CN1C(=O)N(C)c2ncn(CCCN3CCC(CC3)C(=O)c4ccc(F)cc4)c2C1=O"}, {"compound_id": 3241323, "pref_name": "3-HYDROXY-4-PHENYLBUTANE-2-ONE", "inchikey": "QBCUUJGHWFKMDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3", "smiles": "CC(=O)C(CC1=CC=CC=C1)O"}, {"compound_id": 3193293, "pref_name": "BENZOFURO[3,2-C][1]BENZOXEPIN-6(12H)-ONE", "inchikey": "LIQMKBIZDZHRDK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H10O3/c17-15-11-6-2-3-7-13(11)18-9-12-10-5-1-4-8-14(10)19-16(12)15/h1-8H,9H2", "smiles": "O=C1C=2OC=3C=CC=CC3C2COC=4C=CC=CC41"}, {"compound_id": 2124960, "pref_name": "PHENDIMETRAZINE TARTRATE", "inchikey": "VEPOHXYIFQMVHW-XOZOLZJESA-N", "inchi": "InChI=1S/C12H17NO.C4H6O6/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;5-1(3(7)8)2(6)4(9)10/h3-7,10,12H,8-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t10-,12+;/m0./s1", "smiles": "C[C@H]1[C@H](c2ccccc2)OCCN1C.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3456151, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(2,5-DIMETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOLE", "inchikey": "AMSPXSRIDXXKPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26Cl4N2O3/c1-15-6-7-16(2)19(12-15)23-17(3)25(30-31(23)4)34-10-5-9-33-24-20(26)13-18(14-21(24)27)32-11-8-22(28)29/h6-8,12-14H,5,9-11H2,1-4H3", "smiles": "Cc1ccc(C)c(c1)c2c(C)c(OCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nn2C"}, {"compound_id": 3445726, "pref_name": "(S)-1-BENZYL-3-(3-CHLORO-4-METHYLPHENYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "HZNHTMMHUWXHNQ-LKAHAZCJSA-N", "inchi": "InChI=1S/C26H29ClN2O6/c1-15-10-11-17(12-18(15)27)29-20(30)13-19(28(25(29)31)14-16-8-6-5-7-9-16)21-22(32-4)23-24(33-21)35-26(2,3)34-23/h5-12,19,21-24H,13-14H2,1-4H3/t19-,21+,22-,23+,24+/m0/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(C(=O)N3Cc4ccccc4)c5ccc(C)c(Cl)c5"}, {"compound_id": 2321659, "pref_name": "CYCLOBARBITAL", "inchikey": "WTYGAUXICFETTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)", "smiles": "CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O"}, {"compound_id": 3447956, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(P-TOLYLTHIO)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "AAQUSZBBADHBDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3OS/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Sc3ccc(C)cc3)cc2)c1Cl"}, {"compound_id": 3257652, "pref_name": "THIAZOLINE-2-THIONE", "inchikey": "OCVLSHAVSIYKLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NS2/c5-3-4-1-2-6-3/h1-2H,(H,4,5)", "smiles": "Sc1nccs1"}, {"compound_id": 3198995, "pref_name": "BETA-PHENYLPHENETHYL ALCOHOL", "inchikey": "NYLOEXLAXYHOHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15H,11H2", "smiles": "OCC(c1ccccc1)c1ccccc1"}, {"compound_id": 3438089, "pref_name": "1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-4-(3-(TRIFLUOROMETHYL)BENZOYL)-1H-PYRAZOL-3(2H)-ONE", "inchikey": "MBROMYCSWUROIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13Cl2F3N2O3/c24-15-4-8-17(9-5-15)29-21(32)19(22(33)30(29)18-10-6-16(25)7-11-18)20(31)13-2-1-3-14(12-13)23(26,27)28/h1-12,32H", "smiles": "OC1=C(C(=O)c2cccc(c2)C(F)(F)F)C(=O)N(N1c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3205863, "pref_name": "2,3,6-TRIMETHYLPHENOL", "inchikey": "QQOMQLYQAXGHSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3", "smiles": "Cc1ccc(C)c(O)c1C"}, {"compound_id": 3242863, "pref_name": "4-ETHOXY-3-(5-METHYL-4-OXO-7-PROPYL-3,4-DIHYDROIMIDAZO[5,1-F][1,2,4]TRIAZIN-2-YL) BENZENESULFONIC ACID", "inchikey": "XTMCEBZOWCIYQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O5S/c1-4-6-14-18-10(3)15-17(22)19-16(20-21(14)15)12-9-11(27(23,24)25)7-8-13(12)26-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,22)(H,23,24,25)", "smiles": "CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(O)(=O)=O"}, {"compound_id": 3246584, "pref_name": "AI 3-36206", "inchikey": "LTNBHNLTEGZRFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O/c1-17(2)20-14-12-19(13-15-20)11-7-9-18(3)10-8-16-21(4,5)22-6/h12-15,17-18H,7-11,16H2,1-6H3", "smiles": "COC(C)(C)CCCC(C)CCCc1ccc(cc1)C(C)C"}, {"compound_id": 3199673, "pref_name": "TRICOSAN-12-ONE", "inchikey": "VARQGBHBYZTYLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H46O/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3", "smiles": "O=C(CCCCCCCCCCC)CCCCCCCCCCC"}, {"compound_id": 3430257, "pref_name": "2,5-BIS(4-HYDROXY-3-METHOXYBENZYLIDENE)CYCLOPENTANONE ", "inchikey": "NZSRSKNDCCSSGY-KAVGSWPWSA-N", "inchi": "InChI=1S/C21H20O5/c1-25-19-11-13(3-7-17(19)22)9-15-5-6-16(21(15)24)10-14-4-8-18(23)20(12-14)26-2/h3-4,7-12,22-23H,5-6H2,1-2H3/b15-9+,16-10+", "smiles": "COc1cc(\\C=C\\2/CC\\C(=C/c3ccc(O)c(OC)c3)\\C2=O)ccc1O"}, {"compound_id": 3249100, "pref_name": "TRINITROPHLOROGLUCINOL", "inchikey": "WUCYBAXJJOWQFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3N3O9/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h10-12H", "smiles": "Oc1c(c(O)c(c(O)c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3194444, "pref_name": "2,6-DIIODO-4-NITROANILINE", "inchikey": "YPVYMWQYENWFAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4I2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2", "smiles": "Nc1c(I)cc(cc1I)[N+](=O)[O-]"}, {"compound_id": 2319655, "pref_name": "PROCYCLIDINE", "inchikey": "WYDUSKDSKCASEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2", "smiles": "OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1"}, {"compound_id": 3226171, "pref_name": "6-METHYL-1H-INDENE", "inchikey": "RIGBUHPGSPCSLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10/c1-8-5-6-9-3-2-4-10(9)7-8/h2-3,5-7H,4H2,1H3", "smiles": "Cc1cc2c(C=CC2)cc1"}, {"compound_id": 3452621, "pref_name": "N'-CYCLOPENTYLIDENE-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "MDJUEAGEJKAYLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9F3N4OS/c10-9(11,12)7-6(18-16-14-7)8(17)15-13-5-3-1-2-4-5/h1-4H2,(H,15,17)", "smiles": "FC(F)(F)c1nnsc1C(=O)NN=C2CCCC2"}, {"compound_id": 3123020, "pref_name": "AMPHETAMINE ASPARTATE/DEXTROAMPHETAMINE SULFATE", "inchikey": "YIAYMVFAILDILU-VSODYHHCSA-N", "inchi": "InChI=1S/3C9H13N.C4H7NO4.H2O4S/c3*1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7;1-5(2,3)4/h3*2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9);(H2,1,2,3,4)/t2*8-;;;/m00.../s1", "smiles": "CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.NC(CC(=O)O)C(=O)O.O=S(=O)(O)O"}, {"compound_id": 3205038, "pref_name": "DIMETILAN", "inchikey": "RDBIYWSVMRVKSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N4O3/c1-7-6-8(17-10(16)13(4)5)11-14(7)9(15)12(2)3/h6H,1-5H3", "smiles": "CN(C)C(=O)Oc1cc(C)n(n1)C(=O)N(C)C"}, {"compound_id": 3225244, "pref_name": "3-METHYL-4-BROMOACETANILIDE", "inchikey": "BYZHUFNLXFFINU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10BrNO/c1-6-5-8(11-7(2)12)3-4-9(6)10/h3-5H,1-2H3,(H,11,12)", "smiles": "CC1=C(C=CC(=C1)NC(=O)C)Br"}, {"compound_id": 3437321, "pref_name": "2-METHOXY-4-((4-METHOXYPHENYL)DIAZENYL)-6-((M-TOLYLIMINO)METHYL)PHENOL", "inchikey": "RZLWUFKBHYHKHS-NSXTUZQOSA-N", "inchi": "InChI=1S/C22H21N3O3/c1-15-5-4-6-18(11-15)23-14-16-12-19(13-21(28-3)22(16)26)25-24-17-7-9-20(27-2)10-8-17/h4-14,26H,1-3H3/b23-14+,25-24+", "smiles": "COc1ccc(cc1)N=Nc2cc(OC)c(O)c(\\C=N\\c3cccc(C)c3)c2"}, {"compound_id": 3196314, "pref_name": "NAPHTHO(1,2-B)CHRYSENE", "inchikey": "IHQGFGQIOMWFFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16/c1-3-7-21-18(6-1)11-13-24-23(21)14-12-20-15-25-19(16-26(20)24)10-9-17-5-2-4-8-22(17)25/h1-16H", "smiles": "c1cc2c(cc1)c1cc3c(cc1cc2)c1c(cc3)c2ccccc2cc1"}, {"compound_id": 3224497, "pref_name": "C15 ALCOHOL, PREDOMINATELY LINEAR 25 EO", "inchikey": "CPURLUWGOSYDGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C65H132O26/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-67-18-20-69-22-24-71-26-28-73-30-32-75-34-36-77-38-40-79-42-44-81-46-48-83-50-52-85-54-56-87-58-60-89-62-64-91-65-63-90-61-59-88-57-55-86-53-51-84-49-47-82-45-43-80-41-39-78-37-35-76-33-31-74-29-27-72-25-23-70-21-19-68-17-15-66/h66H,2-65H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3252111, "pref_name": "2,5-CYCLOHEXADIEN-1-ONE, 4-[(4-HYDROXYPHENYL)IMINO]-", "inchikey": "RSAZYXZUJROYKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H", "smiles": "Oc1ccc(cc1)N=C1C=CC(=O)C=C1"}, {"compound_id": 3208365, "pref_name": "WL", "inchikey": "OSGCDVKVZWMYBG-UHFFFAOYSA-N", "smiles": "C1=CC(=CC(=C1)C(=O)O)OC2=CC=C(C=C2)O"}, {"compound_id": 3225693, "pref_name": "9BETA,11BETA-EPOXY-17,21-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "DBNHODAAFAHQNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h6,8,10,16-17,19,27H,4-5,7,9,11-12H2,1-3H3", "smiles": "CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C33OC3CC12C"}, {"compound_id": 3458127, "pref_name": "1,6-DIBENZYL-5-HYDROXY-4-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "OVTFTTYZDSKPMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N2O2/c29-25-23(17-16-20-10-4-1-5-11-20)27-26(30)28(19-22-14-8-3-9-15-22)24(25)18-21-12-6-2-7-13-21/h1-15,23-25,29H,16-19H2,(H,27,30)", "smiles": "OC1C(CCc2ccccc2)NC(=O)N(Cc3ccccc3)C1Cc4ccccc4"}, {"compound_id": 3196402, "pref_name": "3,3'-(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS[5-[4-(AMINOTHIOXOMETHYL)PHENYL]-2-(P-NITROPHENYL)-2H-TETRAZOLIUM] DICHLORIDE", "inchikey": "GFCKMFXXMSEKRI-UHFFFAOYSA-P", "inchi": "InChI=1S/C42H30N12O6S2/c1-59-37-23-29(11-21-35(37)51-47-41(27-7-3-25(4-8-27)39(43)61)45-49(51)31-13-17-33(18-14-31)53(55)56)30-12-22-36(38(24-30)60-2)52-48-42(28-9-5-26(6-10-28)40(44)62)46-50(52)32-15-19-34(20-16-32)54(57)58/h3-24H,1-2H3,(H2-2,43,44,61,62)/p+2", "smiles": "[Cl-].[Cl-].COc1cc(ccc1[n+]2nc(nn2c3ccc(cc3)[N+]([O-])=O)c4ccc(cc4)C(N)=S)c5ccc(c(OC)c5)[n+]6nc(nn6c7ccc(cc7)[N+]([O-])=O)c8ccc(cc8)C(N)=S"}, {"compound_id": 3441434, "pref_name": "(N,N',N,N')-N,N'-(3,3'-(2,2'-OXYBIS(ETHANE-2,1-DIYL))BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "WRHNDJITRHOSBE-ZDSKVHJSSA-N", "inchi": "InChI=1S/C22H26Cl2N10O5/c23-19-3-1-17(13-25-19)15-31-7-5-29(21(31)27-33(35)36)9-11-39-12-10-30-6-8-32(22(30)28-34(37)38)16-18-2-4-20(24)26-14-18/h1-4,13-14H,5-12,15-16H2/b27-21-,28-22-", "smiles": "[O-][N+](=O)\\N=C/1\\N(CCOCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N\\[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3433673, "pref_name": "N-(2-METHYL-16-OXOOXACYCLOHEXADECAN-5-YL)METHANESULFONAMIDE", "inchikey": "SRCSWRHTEYOYIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H33NO4S/c1-15-13-14-16(18-23(2,20)21)11-9-7-5-3-4-6-8-10-12-17(19)22-15/h15-16,18H,3-14H2,1-2H3", "smiles": "CC1CCC(CCCCCCCCCCC(=O)O1)NS(=O)(=O)C"}, {"compound_id": 3437635, "pref_name": "1-(4-(2-ISOPROPOXYPHENYL)PIPERAZIN-1-YL)-3-(2-OXOPYRROLIDIN-1-YL)PROPAN-2-YL BUTYRATE", "inchikey": "WSPJYCKRHABUCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H37N3O4/c1-4-8-24(29)31-20(18-27-12-7-11-23(27)28)17-25-13-15-26(16-14-25)21-9-5-6-10-22(21)30-19(2)3/h5-6,9-10,19-20H,4,7-8,11-18H2,1-3H3", "smiles": "CCCC(=O)OC(CN1CCN(CC1)c2ccccc2OC(C)C)CN3CCCC3=O"}, {"compound_id": 3238892, "pref_name": "2-METHYL-1-O-TOLYLPENT-1-EN-3-ONE", "inchikey": "KGBNACBNXFDCAY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O/c1-4-13(14)11(3)9-12-8-6-5-7-10(12)2/h5-9H,4H2,1-3H3", "smiles": "O=C(C(=CC=1C=CC=CC1C)C)CC"}, {"compound_id": 3229793, "pref_name": "TRIETHOXYPENTYLSILANE", "inchikey": "FHVAUDREWWXPRW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H26O3Si/c1-5-9-10-11-15(12-6-2,13-7-3)14-8-4/h5-11H2,1-4H3", "smiles": "O(CC)[Si](OCC)(OCC)CCCCC"}, {"compound_id": 3200005, "pref_name": "2-BUTENE-1,4-DIONE, 1,4-DIPHENYL-", "inchikey": "WYCXGQSQHAXLPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-12H/b12-11+", "smiles": "O=C(/C=C/C(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3261140, "pref_name": "FURFURYLAMINE, \u0391-BENZYL-N-ETHYL-TETRAHYDRO-, D-THREO-", "inchikey": "DOFCLOLKFGSRTG-ZIAGYGMSSA-N", "inchi": "InChI=1S/C14H21NO/c1-2-15-13(14-9-6-10-16-14)11-12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3/t13-,14-/m1/s1", "smiles": "[H][C@@]1(CCCO1)[C@@H](CC1=CC=CC=C1)NCC"}, {"compound_id": 2126531, "pref_name": "EC-17", "inchikey": "ZMTAPBHUSYTHBY-PMERELPUSA-N", "inchi": "InChI=1S/C42H36N10O10S/c43-33(55)12-11-30(38(58)59)52(37(57)20-1-3-21(4-2-20)46-18-23-19-47-35-34(48-23)36(56)51-40(44)50-35)14-13-45-41(63)49-22-5-8-27-26(15-22)39(60)62-42(27)28-9-6-24(53)16-31(28)61-32-17-25(54)7-10-29(32)42/h1-10,15-17,19,30,46,53-54H,11-14,18H2,(H2,43,55)(H,58,59)(H2,45,49,63)(H3,44,47,50,51,56)/t30-/m0/s1", "smiles": "NC(=O)CC[C@@H](C(=O)O)N(CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1"}, {"compound_id": 3252813, "pref_name": "SERGOLEXOLE", "inchikey": "RJBJIKXTJIZONR-FTNAIZGWSA-N", "inchi": "InChI=1S/C26H36N2O3/c1-16(2)28-15-17-13-24-22(21-6-5-7-23(28)25(17)21)12-18(14-27(24)3)26(29)31-20-10-8-19(30-4)9-11-20/h5-7,15-16,18-20,22,24H,8-14H2,1-4H3/t18-,19?,20?,22-,24-/m1/s1", "smiles": "COC1CCC(CC1)OC(=O)[C@@H]2C[C@H]3[C@@H](Cc4cn(C(C)C)c5cccc3c45)N(C)C2"}, {"compound_id": 3451207, "pref_name": "DIETHYL4-(4-(3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)UREIDO)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "OEWWPYFJBQNSHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27ClF3N3O5/c1-5-38-24(35)21-14(3)32-15(4)22(25(36)39-6-2)23(21)16-7-10-18(11-8-16)33-26(37)34-20-12-9-17(28)13-19(20)27(29,30)31/h7-13,23,32H,5-6H2,1-4H3,(H2,33,34,37)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(NC(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)C(=O)OCC)C"}, {"compound_id": 3256382, "pref_name": "ALPHA-METHYLENE GLUTARATE", "inchikey": "CWNNYYIZGGDCHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)", "smiles": "OC(=O)CCC(=C)C(O)=O"}, {"compound_id": 3457028, "pref_name": "6-BENZYL-5-CHLORO-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL", "inchikey": "AFMPXANNRQOFLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7,18H,6H2", "smiles": "Oc1c(Cc2ccccc2)c(Cl)nc3ncnn13"}, {"compound_id": 2123058, "pref_name": "ASENAPINE", "inchikey": "VSWBSWWIRNCQIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3", "smiles": "CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1"}, {"compound_id": 3426954, "pref_name": "1-(2,4-DICHLOROPHENYL)-N-(1-PIPERIDINYL)-4-METHYL-5-PHENYL-1H-PYRAZOLE-3-CARBOXAMIDE ", "inchikey": "ORFZPLKMZALKSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl2N4O/c1-15-20(22(29)26-27-12-6-3-7-13-27)25-28(19-11-10-17(23)14-18(19)24)21(15)16-8-4-2-5-9-16/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3,(H,26,29)", "smiles": "Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccccc3)C(=O)NN4CCCCC4"}, {"compound_id": 3241100, "pref_name": "1,2,3,3,4,4,5-HEPTACHLOROCYCLOPENT-1-ENE", "inchikey": "AJUXFTIOMRYFRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5HCl7/c6-1-2(7)4(9,10)5(11,12)3(1)8/h2H", "smiles": "ClC1C(Cl)=C(Cl)C(Cl)(Cl)C1(Cl)Cl"}, {"compound_id": 3459187, "pref_name": "4-(1H-INDOLE-2-CARBONYL)-1-PYRIDIN-4-YLMETHYLPIPERAZINE-2,6-DIONE", "inchikey": "WUIOHCIQBGGNPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O3/c24-17-11-22(12-18(25)23(17)10-13-5-7-20-8-6-13)19(26)16-9-14-3-1-2-4-15(14)21-16/h1-9,21H,10-12H2", "smiles": "O=C(N1CC(=O)N(Cc2ccncc2)C(=O)C1)c3cc4ccccc4[nH]3"}, {"compound_id": 3436241, "pref_name": "4,4'-(1,3-PHENYLENEBIS(OXY))BIS(METHYLENE)BIS(6-METHOXY-2H-CHROMEN-2-ONE)", "inchikey": "WTXWDALPSVOPQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22O8/c1-31-19-6-8-25-23(13-19)17(10-27(29)35-25)15-33-21-4-3-5-22(12-21)34-16-18-11-28(30)36-26-9-7-20(32-2)14-24(18)26/h3-14H,15-16H2,1-2H3", "smiles": "COc1ccc2OC(=O)C=C(COc3cccc(OCC4=CC(=O)Oc5ccc(OC)cc45)c3)c2c1"}, {"compound_id": 3430940, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-(TETRAHYDRO-2H-PYRAN-3-YLAMINO)CYCLOPENTANECARBOXAMIDE", "inchikey": "SXZRMNRXSVRGOA-DRPMKMPGSA-N", "inchi": "InChI=1S/C23H30F6N2O2/c1-14(2)21(6-5-18(11-21)31-19-4-3-7-33-13-19)20(32)30-12-15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-10,14,18-19,31H,3-7,11-13H2,1-2H3,(H,30,32)/t18-,19?,21+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCCOC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3228191, "pref_name": "COBALT SULFATE", "inchikey": "KTVIXTQDYHMGHF-UHFFFAOYSA-L", "inchi": "InChI=1/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "smiles": "[Co+2].[O-]S(=O)(=O)[O-]"}, {"compound_id": 3427572, "pref_name": "2-ISOPROPOXY-3-[4-(5-M-TOLYL-[1,2,4]OXADIAZOL-3-YLMETHOXY)-PHENYL]-PROPIONIC ACID ", "inchikey": "IAFWMQLCVYEVEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O5/c1-14(2)28-19(22(25)26)12-16-7-9-18(10-8-16)27-13-20-23-21(29-24-20)17-6-4-5-15(3)11-17/h4-11,14,19H,12-13H2,1-3H3,(H,25,26)", "smiles": "CC(C)OC(Cc1ccc(OCc2noc(n2)c3cccc(C)c3)cc1)C(=O)O"}, {"compound_id": 3434746, "pref_name": "[4-(1,1-DIMETHYL-PROP-2-YNYLOXY)PHENYL]-ACETIC ACID METHYL ESTER", "inchikey": "MCMFRUJSEDTFGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O3/c1-5-14(2,3)17-12-8-6-11(7-9-12)10-13(15)16-4/h1,6-9H,10H2,2-4H3", "smiles": "COC(=O)Cc1ccc(OC(C)(C)C#C)cc1"}, {"compound_id": 3226280, "pref_name": "2H-PERFLUORO-5-METHYL-3,6-DIOXANONANE", "inchikey": "PYSYKOPZHYNYSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HF17O2/c9-1(2(10,11)12)26-8(24,25)4(15,6(19,20)21)27-7(22,23)3(13,14)5(16,17)18/h1H", "smiles": "FC(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3443523, "pref_name": "6-BENZOYL-3-METHYLBENZOIC ACID", "inchikey": "KNMXCIDAUYVUCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c1-10-7-8-12(13(9-10)15(17)18)14(16)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18)", "smiles": "Cc1ccc(C(=O)c2ccccc2)c(c1)C(=O)O"}, {"compound_id": 3208662, "pref_name": "2,4-DICHLORO-6-ETHOXY-1,3,5-TRIAZINE", "inchikey": "HMSBXLTWCMFPDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5Cl2N3O/c1-2-11-5-9-3(6)8-4(7)10-5/h2H2,1H3", "smiles": "CCOc1nc(Cl)nc(Cl)n1"}, {"compound_id": 3261920, "pref_name": "5-PROPYLIDENEFURAN-2(5H)-ONE", "inchikey": "KPXZIOCGUHUFDR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8O2/c1-2-3-6-4-5-7(8)9-6/h3-5H,2H2,1H3", "smiles": "O=C1OC(C=C1)=CCC"}, {"compound_id": 3250921, "pref_name": "CIS-4-ISOPROPYLCYCLOHEXANECARBOXYLIC ACID", "inchikey": "YRQKWRUZZCBSIG-DTORHVGOSA-N", "inchi": "InChI=1/C10H18O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)", "smiles": "O=C(O)C1CCC(CC1)C(C)C"}, {"compound_id": 3435243, "pref_name": "OCTANOIC ACID(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALEN-4-YLMETHYL ESTER", "inchikey": "APDARETZEYFXHJ-RXYILKCJSA-N", "inchi": "InChI=1S/C30H37NO8/c1-5-6-7-8-9-10-27(32)36-15-21-22-16-39-31-29(22)20-14-24-23(37-17-38-24)13-19(20)28(21)18-11-25(33-2)30(35-4)26(12-18)34-3/h11-14,21-22,28H,5-10,15-17H2,1-4H3/t21-,22-,28+/m0/s1", "smiles": "CCCCCCCC(=O)OC[C@H]1[C@@H]2CON=C2c3cc4OCOc4cc3[C@H]1c5cc(OC)c(OC)c(OC)c5"}, {"compound_id": 3434953, "pref_name": "1-(3-BROMO-1-(3-CHLORO-2-PYRIDYL)-1H-PYRAZOLE-5-CARBONYL)-3-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYL)THIOUREA", "inchikey": "SKDOSHPSXILNJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15BrCl2N6O2S/c1-9-6-10(21)7-11(17(29)23-2)15(9)25-19(31)26-18(30)13-8-14(20)27-28(13)16-12(22)4-3-5-24-16/h3-8H,1-2H3,(H,23,29)(H2,25,26,30,31)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=S)NC(=O)c2cc(Br)nn2c3ncccc3Cl"}, {"compound_id": 3211061, "pref_name": "HYDROGEN [3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-2-HYDROXY-5-NITROBENZENESULPHONATO(3-)]HYDROXYCHROMATE(1-), COMPOUND WITH 3-[(2-ETHYLHEXYL)OXY]PROPYLAMINE (1:1)", "inchikey": "NVOJJNJNWKOTLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N5O7S/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28/h2-8,22-23H,1H3,(H,26,27,28)", "smiles": "[H+].[OH-].[Cr+3].CCCCC(CC)COCCCN.Cc1nn(c([O-])c1N=Nc2cc(cc(c2[O-])[S]([O-])(=O)=O)[N+]([O-])=O)c3ccccc3"}, {"compound_id": 3218654, "pref_name": "ALLYL FORMATE", "inchikey": "ZHHZHHSFKCANOC-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6O2/c1-2-3-6-4-5/h2,4H,1,3H2", "smiles": "O=COCC=C"}, {"compound_id": 3207405, "pref_name": "1,2-BIS(4-HYDROXYPHENYL)ETHANE-1,2-DIOL", "inchikey": "GRCDZLQANHNACB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O4/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13-18H", "smiles": "OC1=CC=C(C=C1)C(O)C(O)C2=CC=C(O)C=C2"}, {"compound_id": 2322391, "pref_name": "FLUBROBENGUANE", "inchikey": "ZYULQCDNUYJBRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)", "smiles": "N=C(N)NCc1ccc(OCCCF)c(Br)c1"}, {"compound_id": 3202269, "pref_name": "DIETHYL (((3-(2,6-DIMETHYL-4-PYRIDYL)PHENYL)AMINO)METHYLENE)MALONATE", "inchikey": "IECGKVGDOKQIHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O4/c1-5-26-20(24)19(21(25)27-6-2)13-22-18-9-7-8-16(12-18)17-10-14(3)23-15(4)11-17/h7-13,22H,5-6H2,1-4H3", "smiles": "CCOC(=O)C(=CNc1cc(ccc1)c1cc(C)nc(C)c1)C(=O)OCC"}, {"compound_id": 3443886, "pref_name": "1,2-DIHYDRO-6-(4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-2-OXO-4-(FURFURAL-2-YL)PYRIDINE-3-CARBONITRILE", "inchikey": "LDDRNVALFOIEKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O3/c1-11(2)13-8-14(12(3)7-18(13)23)17-9-15(19-5-4-6-25-19)16(10-21)20(24)22-17/h4-9,11,23H,1-3H3,(H,22,24)", "smiles": "CC(C)c1cc(C2=CC(=C(C#N)C(=O)N2)c3occc3)c(C)cc1O"}, {"compound_id": 3245200, "pref_name": "2,3,4,5-TETRABROMOBIPHENYL", "inchikey": "NYSAPLQZKHQBSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H", "smiles": "BrC1=CC(=C(Br)C(Br)=C1Br)C1=CC=CC=C1"}, {"compound_id": 3231071, "pref_name": "3,4-DIETHOXYTOLUENE", "inchikey": "ABJOFFUIJZDZBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-4-12-10-7-6-9(3)8-11(10)13-5-2/h6-8H,4-5H2,1-3H3", "smiles": "CCOc1ccc(C)cc1OCC"}, {"compound_id": 3227911, "pref_name": "4,8-DIAMINO-1,5-DIHYDROXY-2,6-BIS(4-METHOXYPHENYL)ANTHRAQUINONE", "inchikey": "JRKWACBPHRCXQH-UHFFFAOYSA-N", "inchi": "InChI=1/C28H22N2O6/c1-35-15-7-3-13(4-8-15)17-11-19(29)21-23(25(17)31)27(33)22-20(30)12-18(26(32)24(22)28(21)34)14-5-9-16(36-2)10-6-14/h3-12,31-32H,29-30H2,1-2H3", "smiles": "O=C1C2=C(O)C(=CC(N)=C2C(=O)C3=C(O)C(=CC(N)=C13)C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5"}, {"compound_id": 3429504, "pref_name": "((1S)-5-{3-[4-(1H-INDOL-6-YL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "DIEDSCKQKIQIST-QHCPKHFHSA-N", "inchi": "InChI=1S/C28H27NO4/c30-28(31)18-23-5-4-22-16-25(10-11-26(22)23)33-15-1-14-32-24-8-6-19(7-9-24)21-3-2-20-12-13-29-27(20)17-21/h2-3,6-13,16-17,23,29H,1,4-5,14-15,18H2,(H,30,31)/t23-/m0/s1", "smiles": "OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4ccc5cc[nH]c5c4)ccc12"}, {"compound_id": 3240102, "pref_name": "N-(2-(4-(AMINOSULPHONYL)PHENYL)ETHYL)ACETAMIDE", "inchikey": "IIMGUEXQORZTID-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)", "smiles": "CC(=O)NCCc1ccc(cc1)S(=O)(=O)N"}, {"compound_id": 3208782, "pref_name": "DIBROMOETHYLBENZENE", "inchikey": "SYHRBLJDOHYGJU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8Br2/c1-8(9,10)7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "BrC(Br)(C=1C=CC=CC1)C"}, {"compound_id": 3451574, "pref_name": "3-[3-((1H-BENZO[D]IMIDAZOL-2-YL)METHYL)-4-OXO-2-(PHENYLIMINO)THIAZOLIDIN-5-YLIDENE]INDOLIN-2-ONE", "inchikey": "LHQXKFJPOPJEKE-LWTODMHQSA-N", "inchi": "InChI=1S/C25H17N5O2S/c31-23-21(16-10-4-5-11-17(16)29-23)22-24(32)30(25(33-22)26-15-8-2-1-3-9-15)14-20-27-18-12-6-7-13-19(18)28-20/h1-13H,14H2,(H,27,28)(H,29,31)/b22-21-,26-25-", "smiles": "O=C1Nc2ccccc2/C/1=C\\3/S\\C(=N/c4ccccc4)\\N(Cc5nc6ccccc6[nH]5)C3=O"}, {"compound_id": 3211517, "pref_name": "ETHYL 2-CYANO-3-METHYLHEX-2-ENOATE", "inchikey": "WSQKZATUBMGUQX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO2/c1-4-6-8(3)9(7-11)10(12)13-5-2/h4-6H2,1-3H3", "smiles": "N#CC(C(=O)OCC)=C(C)CCC"}, {"compound_id": 3202119, "pref_name": "4-ALLYL-2,6-DIMETHOXYPHENOL", "inchikey": "FWMPKHMKIJDEMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3", "smiles": "COc1cc(CC=C)cc(OC)c1O"}, {"compound_id": 3259521, "pref_name": "1(TRANS), 2(CIS), 3-TRIMETHYLCYCLOPENTANE", "inchikey": "VCWNHOPGKQCXIQ-RNFRBKRXSA-N", "inchi": "InChI=1S/C8H16/c1-6-4-5-7(2)8(6)3/h6-8H,4-5H2,1-3H3/t6-,7-/m1/s1", "smiles": "C[C@@H]1CC[C@@H](C)C1C"}, {"compound_id": 3459645, "pref_name": "9-FLUORO-12-(2-(N-PIPERIDYL)ETHYL)-12(H)-QUINO[3,4-B][1,4]BENZOTHIAZINE", "inchikey": "MSZCESMNLIFVNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN3S/c23-16-8-9-19-20(14-16)27-21-15-24-18-7-3-2-6-17(18)22(21)26(19)13-12-25-10-4-1-5-11-25/h2-3,6-9,14-15H,1,4-5,10-13H2", "smiles": "Fc1ccc2N(CCN3CCCCC3)c4c(Sc2c1)cnc5ccccc45"}, {"compound_id": 3442279, "pref_name": "3-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-5,7-DIMETHYL-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(7H)-ONE", "inchikey": "COFSPOGYPWBBDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClFN5O2/c1-4-5-24-12-7-11(10(17)6-9(12)16)22-15(23)13-8(2)19-21(3)14(13)18-20-22/h1,6-7H,5H2,2-3H3", "smiles": "Cc1nn(C)c2N=NN(C(=O)c12)c3cc(OCC#C)c(Cl)cc3F"}, {"compound_id": 3234236, "pref_name": "(Z)-4-(4-NITROPHENYL)-3-BUTEN-2-ONE", "inchikey": "KMCRQJMZUHNLKJ-IHWYPQMZSA-N", "inchi": "InChI=1/C10H9NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-7H,1H3", "smiles": "O=C(C=CC1=CC=C(C=C1)[N+](=O)[O-])C"}, {"compound_id": 3446186, "pref_name": "2-(2-(5-(4-CHLOROPHENYL)ISOXAZOLE-3-CARBONYL)HYDRAZONO)-N'-(4-FLUOROPHENYL)PROPANEHYDRAZONOYL CHLORIDE", "inchikey": "INUIUWUOOVXDNQ-RCRXNDKCSA-N", "inchi": "InChI=1S/C19H14Cl2FN5O2/c1-11(18(21)25-24-15-8-6-14(22)7-9-15)23-26-19(28)16-10-17(29-27-16)12-2-4-13(20)5-3-12/h2-10,24H,1H3,(H,26,28)/b23-11-,25-18+", "smiles": "C\\C(=N\\NC(=O)c1cc(on1)c2ccc(Cl)cc2)\\C(=N/Nc3ccc(F)cc3)\\Cl"}, {"compound_id": 3245910, "pref_name": "CIS-2,2'-(1-METHYLPIPERIDINE-2,6-DIYL)BIS[1-PHENYLETHAN-1-ONE] HYDROCHLORIDE", "inchikey": "TVXBKVYKFXLEAI-UHFFFAOYSA-N", "inchi": "InChI=1/C22H25NO2.ClH/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18;/h2-7,9-12,19-20H,8,13-16H2,1H3;1H", "smiles": "Cl.O=C(C=1C=CC=CC1)CC2N(C)C(CC(=O)C=3C=CC=CC3)CCC2"}, {"compound_id": 3196211, "pref_name": "17-HYDROXY-3-OXOANDROST-4-ENE-17-CARBONITRILE", "inchikey": "JYCSLUASXDFIEL-HLXURNFRSA-N", "inchi": "InChI=1S/C20H27NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h11,15-17,23H,3-10H2,1-2H3/t15-,16+,17+,18+,19+,20+/m1/s1", "smiles": "CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C#N"}, {"compound_id": 3247331, "pref_name": "2-OXO-CLOPIDOGREL", "inchikey": "AZRUDPJZBRJPHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClNO3S/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13/h2-5,15H,6-9H2,1H3", "smiles": "COC(=O)C(c1ccccc1Cl)N1CCC2=C(CC(=O)S2)C1"}, {"compound_id": 3234347, "pref_name": "2,3-DIHYDROIMIDAZO(2,1-B)BENZOTHIAZOL-6-AMINE", "inchikey": "HJCGGAYYNMECPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3S/c10-6-1-2-8-7(5-6)12-4-3-11-9(12)13-8/h1-2,5H,3-4,10H2", "smiles": "Nc1cc2c(sc3=NCCn23)cc1"}, {"compound_id": 3236595, "pref_name": "SILVEX, ISOOCTYL (2-ETHYL-4-METHYLPENTYL) ESTER", "inchikey": "FHZWKJQPDFHFTI-UHFFFAOYNA-N", "inchi": "InChI=1S/C17H23Cl3O3/c1-5-12(6-10(2)3)9-22-17(21)11(4)23-16-8-14(19)13(18)7-15(16)20/h7-8,10-12H,5-6,9H2,1-4H3/t11-,12+/m0/s1", "smiles": "CCC(COC(=O)C(C)Oc1c(Cl)cc(Cl)c(Cl)c1)CC(C)C"}, {"compound_id": 3242725, "pref_name": "TROPANSERIN", "inchikey": "HDDNYFLPWFSBLN-XYPWUTKMSA-N", "inchi": "InChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3/t14-,15+,16?", "smiles": "CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)c3cc(C)cc(C)c3"}, {"compound_id": 3457166, "pref_name": "4-METHYL-N-(4-METHYL-2-NITROPHENYL)-3-NITROBENZENESULFONAMIDE", "inchikey": "DSZKFXMJRUVACP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O6S/c1-9-3-6-12(14(7-9)17(20)21)15-24(22,23)11-5-4-10(2)13(8-11)16(18)19/h3-8,15H,1-2H3", "smiles": "Cc1ccc(NS(=O)(=O)c2ccc(C)c(c2)[N+](=O)[O-])c(c1)[N+](=O)[O-]"}, {"compound_id": 3450261, "pref_name": "4-(3-IODOPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "TZJOKVVIZWIMLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10INO/c15-12-6-3-5-10(8-12)14-13-7-2-1-4-11(13)9-17-16-14/h1-8H,9H2", "smiles": "Ic1cccc(c1)C2=NOCc3ccccc23"}, {"compound_id": 3193857, "pref_name": "AMMONIUM BORON OXIDE ((NH4)B5O8)", "inchikey": "YIYOHIQKOQEEKN-UHFFFAOYSA-P", "inchi": "InChI=1/10BO3.2H3N/c10*2-1(3)4;;/h;;;;;;;;;;2*1H3/q10*-3;;/p+2", "smiles": "[NH4+].[NH4+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]"}, {"compound_id": 3235069, "pref_name": "5-[(5-CHLORO-2-FLUORO-6-METHYL-4-PYRIMIDINYL)AMINO]-4-HYDROXY-3-[(4-METHYL-2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, SODIUM SALT", "inchikey": "UKHCDHWVNHGLEX-ZQHSETAFSA-N", "inchi": "InChI=1S/C22H17ClFN5O10S3/c1-9-3-4-13(15(5-9)41(34,35)36)28-29-19-16(42(37,38)39)7-11-6-12(40(31,32)33)8-14(17(11)20(19)30)26-21-18(23)10(2)25-22(24)27-21/h3-8,19H,1-2H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39)/b29-28+", "smiles": "[Na+].[Na+].[Na+].Cc1ccc(NN=C/2C(=O)c3c(Nc4nc(F)nc(C)c4Cl)cc(cc3C=C2[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(c1)[S]([O-])(=O)=O"}, {"compound_id": 3436217, "pref_name": "1-(1-(1H-BENZIMIDAZOL-2-YL)ETHYLIDENEAMINO)-6-(2-CHLOROBENZYLIDENEAMINO)-4-(2-HYDROXYPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3,5-DICARBONITRILE", "inchikey": "GJFPAYUILQGNFV-ZTYKHXBDSA-N", "inchi": "InChI=1S/C29H18ClN7O2/c1-17(27-34-23-11-5-6-12-24(23)35-27)36-37-28(33-16-18-8-2-4-10-22(18)30)20(14-31)26(21(15-32)29(37)39)19-9-3-7-13-25(19)38/h2-13,16,38H,1H3,(H,34,35)/b33-16+,36-17+", "smiles": "C\\C(=N/N1C(=O)C(=C(C(=C1\\N=C\\c2ccccc2Cl)C#N)c3ccccc3O)C#N)\\c4nc5ccccc5[nH]4"}, {"compound_id": 3456938, "pref_name": "3-((2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(METHOXY)METHYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "HLMKARMMWXGVJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO3/c1-14-8-9-15(2)19(12-14)23-13-16-6-4-5-7-17(16)20(22-3)18-10-11-24-21-18/h4-9,12,20H,10-11,13H2,1-3H3", "smiles": "COC(C1=NOCC1)c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3201439, "pref_name": "7-HYDROXY-EFAVIRENZ", "inchikey": "GZMDZAYFVCXHFM-ZDUSSCGKSA-N", "inchi": "InChI=1S/C14H9ClF3NO3/c15-9-5-8-10(6-11(9)20)19-12(21)22-13(8,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m0/s1", "smiles": "C1CC1C#C[C@]1(c2cc(c(cc2N=C(O)O1)O)Cl)C(F)(F)F"}, {"compound_id": 3203284, "pref_name": "1H-INDAZOL-7-AMINE", "inchikey": "OTFFCAGPSWJBDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,8H2,(H,9,10)", "smiles": "Nc1cccc2c1[nH]nc2"}, {"compound_id": 2320434, "pref_name": "ISOLEUCINE", "inchikey": "AGPKZVBTJJNPAG-WHFBIAKZSA-N", "inchi": "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1", "smiles": "CC[C@H](C)[C@H](N)C(=O)O"}, {"compound_id": 3234278, "pref_name": "NIFLUMIC ACID MET 28 -404", "inchikey": "CGDHFNXRYXURLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11F3N2O6S/c1-9(21)20(11-5-2-4-10(8-11)15(16,17)18)13-12(6-3-7-19-13)14(22)26-27(23,24)25/h2-8H,1H3,(H,23,24,25)", "smiles": "FC(F)(c1cc(N(C(C)=O)c2ncccc2C(OS(=O)(O)=O)=O)ccc1)F"}, {"compound_id": 3450471, "pref_name": "3,9-DIBROMO-2,8-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "KSDXLOYYYODJQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Br2N2/c1-10-3-12-7-20-9-21(16(12)5-14(10)18)8-13-4-11(2)15(19)6-17(13)20/h3-6H,7-9H2,1-2H3", "smiles": "Cc1cc2CN3CN(Cc4cc(C)c(Br)cc34)c2cc1Br"}, {"compound_id": 3457142, "pref_name": "2-CHLORO-N-(2-CHLOROPHENYL)-5-(TRIFLUOROMETHYL)BENZENESULFONAMIDE", "inchikey": "XGYNLZOWNUUDSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2F3NO2S/c14-9-3-1-2-4-11(9)19-22(20,21)12-7-8(13(16,17)18)5-6-10(12)15/h1-7,19H", "smiles": "FC(F)(F)c1ccc(Cl)c(c1)S(=O)(=O)Nc2ccccc2Cl"}, {"compound_id": 3240758, "pref_name": "N-DEALKYLATED TOLTERODINE", "inchikey": "CPLYUIYTJCFQJD-QGZVFWFLSA-N", "inchi": "InChI=1S/C19H25NO/c1-14(2)20-12-11-17(16-7-5-4-6-8-16)18-13-15(3)9-10-19(18)21/h4-10,13-14,17,20-21H,11-12H2,1-3H3/t17-/m1/s1", "smiles": "CC(C)NCC[C@H](c1ccccc1)c1cc(C)ccc1O"}, {"compound_id": 3236027, "pref_name": "N-[2-(\u00df-D-GLUCOPYRANOSYLOXY)-5-NITROPHENYL]PALMITAMIDE", "inchikey": "VQANZNCUHNPTGV-TWHDSSIESA-N", "inchi": "InChI=1/C28H46N2O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)29-21-18-20(30(36)37)16-17-22(21)38-28-27(35)26(34)25(33)23(19-31)39-28/h16-18,23,25-28,31,33-35H,2-15,19H2,1H3,(H,29,32)", "smiles": "O=C(NC1=CC(=CC=C1OC2OC(CO)C(O)C(O)C2O)[N+](=O)[O-])CCCCCCCCCCCCCCC"}, {"compound_id": 3440989, "pref_name": "[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YL-PROPYL]DIALLYLAMINE", "inchikey": "IHRGMQHAUKJNKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20Cl2N4/c1-3-7-22(8-4-2)10-14(11-23-13-20-12-21-23)16-6-5-15(18)9-17(16)19/h3-6,9,12-14H,1-2,7-8,10-11H2", "smiles": "Clc1ccc(C(CN(CC=C)CC=C)Cn2cncn2)c(Cl)c1"}, {"compound_id": 3256018, "pref_name": "5-HYDROXYINDOLE-3-ACETIC ACID", "inchikey": "DUUGKQCEGZLZNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)", "smiles": "C1=CC2=C(C=C1O)C(=CN2)CC(=O)O"}, {"compound_id": 3240240, "pref_name": "2-THIOPHENECARBOXALDEHYDE, 5-ETHYL-", "inchikey": "CLQXZICUPGZTPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8OS/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3", "smiles": "CCc1ccc(s1)C=O"}, {"compound_id": 3246776, "pref_name": "TRISODIUM 5-[[2,4-DIHYDROXY-5-[[4-(PHENYLAMINO)-3-SULPHONATOPHENYL]AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "ACUCGXMQEHNUDP-UHFFFAOYSA-K", "inchi": "InChI=1/C34H24N8O14S3.3Na/c43-28-17-29(44)26(16-25(28)38-37-21-8-11-24(30(14-21)58(51,52)53)35-19-4-2-1-3-5-19)39-40-27-15-23(57(48,49)50)12-18-13-31(59(54,55)56)33(34(45)32(18)27)41-36-20-6-9-22(10-7-20)42(46)47;;;/h1-17,35,43-45H,(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C3C(N=NC4=CC(N=NC5=CC=C(NC=6C=CC=CC6)C(=C5)S(=O)(=O)[O-])=C(O)C=C4O)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1"}, {"compound_id": 3436075, "pref_name": "2-(2-(4-BROMOPHENYL)-2-OXOETHYLTHIO)-3-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "RPWMXZPSKBMPIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15BrN2O2S/c23-16-12-10-15(11-13-16)20(26)14-28-22-24-19-9-5-4-8-18(19)21(27)25(22)17-6-2-1-3-7-17/h1-13H,14H2", "smiles": "Brc1ccc(cc1)C(=O)CSC2=Nc3ccccc3C(=O)N2c4ccccc4"}, {"compound_id": 3251299, "pref_name": "PENTANE-1,3,5-TRICARBOXYLIC ACID", "inchikey": "ROTJZTYLACIJIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)", "smiles": "OC(=O)CCC(CCC(=O)O)C(=O)O"}, {"compound_id": 3224615, "pref_name": "1,1,2,2,3,3-HEXAFLUORO-1,3-BIS((TRIFLUOROVINYL)OXY)PROPANE", "inchikey": "KGJWCQOEERZJMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F12O2/c8-1(9)3(12)20-6(16,17)5(14,15)7(18,19)21-4(13)2(10)11", "smiles": "FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F"}, {"compound_id": 3247473, "pref_name": "3-(HEXADEC-2-ENYL)-1-OCTADECYLPYRROLIDINE-2,5-DIONE", "inchikey": "PQNJPWTVYGXVTK-UHFFFAOYSA-N", "inchi": "InChI=1/C38H71NO2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39-37(40)35-36(38(39)41)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29,31,36H,3-28,30,32-35H2,1-2H3", "smiles": "O=C1N(C(=O)C(CC=CCCCCCCCCCCCCC)C1)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3231064, "pref_name": "HYDRAZONODEOXYBENZOIN", "inchikey": "CDQPGWNBSOSEMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12N2O/c15-16-13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10H,15H2", "smiles": "O=C(C=1C=CC=CC1)C(=NN)C=2C=CC=CC2"}, {"compound_id": 3262457, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(2-ACETYLPHENYL)AZO]-N-[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]BUTYL]-1-HYDROXY-", "inchikey": "KONWYIUWNVFTHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C39H47N3O4/c1-8-38(4,5)27-20-21-35(32(24-27)39(6,7)9-2)46-23-15-14-22-40-37(45)31-25-34(29-17-10-11-18-30(29)36(31)44)42-41-33-19-13-12-16-28(33)26(3)43/h10-13,16-21,24-25,44H,8-9,14-15,22-23H2,1-7H3,(H,40,45)", "smiles": "O=C(NCCCCOC1=CC=C(C=C1C(C)(C)CC)C(C)(C)CC)C=2C=C(N=NC=3C=CC=CC3C(=O)C)C=4C=CC=CC4C2O"}, {"compound_id": 3253888, "pref_name": "1,5-DIOXASPIRO[5.5]UNDECANE, 3,3-DIMETHYL-", "inchikey": "QIFSGRPJUXQGMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-10(2)8-12-11(13-9-10)6-4-3-5-7-11/h3-9H2,1-2H3", "smiles": "CC1(C)COC2(CCCCC2)OC1"}, {"compound_id": 3248602, "pref_name": "BENZOIC ACID, 4,5-DIMETHOXY-2-NITRO-, METHYL ESTER", "inchikey": "SYYKLKHBZGFKOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO6/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2/h4-5H,1-3H3", "smiles": "COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]"}, {"compound_id": 3214363, "pref_name": "HEXADECANOIC ACID, TETRADECYL ESTER", "inchikey": "UULYVBBLIYLRCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-29H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC"}, {"compound_id": 3206106, "pref_name": "2,2',3,5,5',6-HEXABROMOBIPHENYL", "inchikey": "QYSHJTQTFZMBRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H", "smiles": "BrC1=CC=C(Br)C(=C1)C1=C(Br)C(Br)=CC(Br)=C1Br"}, {"compound_id": 3199672, "pref_name": "MALEIC ACID", "inchikey": "VZCYOOQTPOCHFL-UPHRSURJSA-N", "inchi": "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-", "smiles": "OC(=O)C=C/C(O)=O"}, {"compound_id": 3452334, "pref_name": "5-((3-(6,8-DICHLORO-2-OXO-2H-CHROMENE-3-YL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)PYRIMIDINE2,4,6(1H,3H,5H)-TRIONE", "inchikey": "NSLGTLFHKIGZNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H12Cl2N4O5/c24-16-8-11-6-14(22(32)34-18(11)9-17(16)25)19-12(7-15-20(30)26-23(33)27-21(15)31)10-29(28-19)13-4-2-1-3-5-13/h1-10H,(H2,26,27,30,31,33)", "smiles": "Clc1cc2OC(=O)C(=Cc2cc1Cl)c3nn(cc3C=C4C(=O)NC(=O)NC4=O)c5ccccc5"}, {"compound_id": 3212359, "pref_name": "3-(5-AMINO-2-METHOXYPHENYL)PROPIONIC ACID", "inchikey": "HIEOAHAMBZIBGC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h3-4,6H,2,5,11H2,1H3,(H,12,13)", "smiles": "O=C(O)CCC1=CC(N)=CC=C1OC"}, {"compound_id": 2320283, "pref_name": "TRICETAMIDE", "inchikey": "NLRFFZRHTICQBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O5/c1-6-18(7-2)14(19)10-17-16(20)11-8-12(21-3)15(23-5)13(9-11)22-4/h8-9H,6-7,10H2,1-5H3,(H,17,20)", "smiles": "CCN(CC)C(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1"}, {"compound_id": 3207278, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[6-METHOXY-2-(4-METHOXYPHENYL)-4-OXOCHROMEN-3-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "IWDGVDFFCRPYDE-GWQNJANKSA-N", "inchi": "InChI=1S/C23H22O11/c1-30-11-5-3-10(4-6-11)19-20(15(24)13-9-12(31-2)7-8-14(13)32-19)33-23-18(27)16(25)17(26)21(34-23)22(28)29/h3-9,16-18,21,23,25-27H,1-2H3,(H,28,29)/t16-,17-,18+,21-,23?/m0/s1", "smiles": "COc1ccc(cc1)c1c(c(=O)c2cc(ccc2o1)OC)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3427771, "pref_name": "(S)-3-(4-(3-(BIPHENYL-4-YL)-3-PHENYLALLYLOXY)PHENYL)-2-ETHOXYPROPANOIC ACID ", "inchikey": "IILKLIPGEXMTPN-WFRJPOHTSA-N", "inchi": "InChI=1S/C32H30O4/c1-2-35-31(32(33)34)23-24-13-19-29(20-14-24)36-22-21-30(27-11-7-4-8-12-27)28-17-15-26(16-18-28)25-9-5-3-6-10-25/h3-21,31H,2,22-23H2,1H3,(H,33,34)/b30-21-/t31-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OC\\C=C(\\c2ccccc2)/c3ccc(cc3)c4ccccc4)cc1)C(=O)O"}, {"compound_id": 3448886, "pref_name": "(3AS,5AR,6R,8R,9BS)-6,8-DIHYDROXY-5A-METHYL-3,9-DIMETHYLENEDECAHYDRONAPHTHO[1,2-B]FURAN-2(9BH)-ONE", "inchikey": "CXFAEUSGWYVIJU-GZUOCSKKSA-N", "inchi": "InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12?,13-,15-/m0/s1", "smiles": "C[C@@]12CC[C@@H]3[C@H](OC(=O)C3=C)C1C(=C)[C@H](O)C[C@H]2O"}, {"compound_id": 3255187, "pref_name": "3,6-DICHLOROCYCLOHEXANE-1,2-DIONE", "inchikey": "LVSHXWALSXQHOL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h3-4H,1-2H2", "smiles": "O=C1C(=O)C(Cl)CCC1Cl"}, {"compound_id": 3230365, "pref_name": "TETRASODIUM 4-AMINO-6-[[2,5-DIMETHOXY-4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-5-HYDROXY-3-[[4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "HFPRJSOAOWITGC-UHFFFAOYSA-J", "inchi": "InChI=1/C28H29N5O21S6.4Na/c1-51-19-14-21(56(37,38)10-8-54-60(48,49)50)20(52-2)13-18(19)31-33-27-23(58(42,43)44)12-15-11-22(57(39,40)41)26(25(29)24(15)28(27)34)32-30-16-3-5-17(6-4-16)55(35,36)9-7-53-59(45,46)47;;;;/h3-6,11-14,34H,7-10,29H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(N=NC=2C(N)=C3C(O)=C(N=NC=4C=C(OC)C(=CC4OC)S(=O)(=O)CCOS(=O)(=O)[O-])C(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1"}, {"compound_id": 2322244, "pref_name": "FLUTEMETAMOL F 18", "inchikey": "VVECGOCJFKTUAX-HUYCHCPVSA-N", "inchi": "InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3/i15-1", "smiles": "CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F]"}, {"compound_id": 3243410, "pref_name": "2-(2-(4-CHLOROPHENYL)ETHYL)-2-(1,1-DIMETHYLETHYL)OXIRANE", "inchikey": "QLCGXXYDHCTVKP-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H19ClO/c1-13(2,3)14(10-16-14)9-8-11-4-6-12(15)7-5-11/h4-7H,8-10H2,1-3H3/t14-/m1/s1", "smiles": "CC(C)(C)C1(CCc2ccc(Cl)cc2)CO1"}, {"compound_id": 3206206, "pref_name": "2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL HYDROGEN 3-CHLORO-2-HYDROXYPROPYLPHTHALATE", "inchikey": "SOXGPXOTUWGLJR-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19ClO7/c1-10(2)16(22)24-6-7-25-17(23)13-5-3-4-11(8-12(19)9-18)14(13)15(20)21/h3-5,12,19H,1,6-9H2,2H3,(H,20,21)", "smiles": "O=C(O)C=1C(=CC=CC1CC(O)CCl)C(=O)OCCOC(=O)C(=C)C"}, {"compound_id": 3231246, "pref_name": "5-METHYL-2-NITROBENZYL ALCOHOL", "inchikey": "IKEYTRGLCHZQHO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9NO3/c1-6-2-3-8(9(11)12)7(4-6)5-10/h2-4,10H,5H2,1H3", "smiles": "O=[N+]([O-])C1=CC=C(C=C1CO)C"}, {"compound_id": 3232213, "pref_name": "1-(CARBOXYLATOMETHYL)DIMETHYLPYRIDINIUM", "inchikey": "GXHXILXUVIOAQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO2/c1-7-4-3-5-10(8(7)2)6-9(11)12/h3-5H,6H2,1-2H3", "smiles": "O=C([O-])C[N+]=1C=CC=C(C1C)C"}, {"compound_id": 3195427, "pref_name": "BENZOIC ACID, 2-[(DIOCTADECYLAMINO)CARBONYL]-", "inchikey": "QWZDGDRJLIDZKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45(43(46)41-37-33-34-38-42(41)44(47)48)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32,35-36,39-40H2,1-2H3,(H,47,48)", "smiles": "CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3242491, "pref_name": "6-DIAZO-2,4-DINITROCYCLOHEXA-2,4-DIEN-1-ONE", "inchikey": "IUKSYUOJRHDWRR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2N4O5/c7-8-4-1-3(9(12)13)2-5(6(4)11)10(14)15/h1-2H", "smiles": "[N-]=[N+]=C1C=C(C=C(C1=O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3223139, "pref_name": "BENZENAMINE, N-(2-METHOXYETHYL)-2,6-DIMETHYL-", "inchikey": "OTKGPBKVICJCOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-9-5-4-6-10(2)11(9)12-7-8-13-3/h4-6,12H,7-8H2,1-3H3", "smiles": "COCCNc1c(C)cccc1C"}, {"compound_id": 3436737, "pref_name": "N1-(3-BROMOBENZYLIDENE)TOLYLHYDRAZIDE", "inchikey": "PHPZMVKZEPQXAL-LICLKQGHSA-N", "inchi": "InChI=1S/C15H13BrN2O/c1-11-5-7-13(8-6-11)15(19)18-17-10-12-3-2-4-14(16)9-12/h2-10H,1H3,(H,18,19)/b17-10+", "smiles": "Cc1ccc(cc1)C(=O)N\\N=C\\c2cccc(Br)c2"}, {"compound_id": 3239021, "pref_name": "APOVINCAMINE", "inchikey": "OZDNDGXASTWERN-CTNGQTDRSA-N", "inchi": "InChI=1/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3", "smiles": "O=C(OC)C1=CC2(CC)CCCN3CCC=4C=5C=CC=CC5N1C4C32"}, {"compound_id": 3235525, "pref_name": "(2R,3R,4R,5S)-6-(METHYLAMINO)HEXANE-1,2,3,4,5-PENTOL", "inchikey": "MBBZMMPHUWSWHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3", "smiles": "CNCC(O)C(O)C(O)C(O)CO"}, {"compound_id": 3240939, "pref_name": "TETRAHYDRO-4-ISOPROPYL-5,5-DIMETHYL-1H-PYRIMIDIN-2-ONE", "inchikey": "IHHDKPLQNIJYFX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18N2O/c1-6(2)7-9(3,4)5-10-8(12)11-7/h6-7H,5H2,1-4H3,(H2,10,11,12)", "smiles": "O=C1NCC(C)(C)C(N1)C(C)C"}, {"compound_id": 3236789, "pref_name": "DISODIUM 1-ISODECYL 2-SULPHONATOSUCCINATE", "inchikey": "PWTDXSJCVGCUJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O7S/c1-11(2)8-6-4-3-5-7-9-21-14(17)12(10-13(15)16)22(18,19)20/h11-12H,3-10H2,1-2H3,(H,15,16)(H,18,19,20)", "smiles": "[Na+].[Na+].CC(C)CCCCCCCOC(=O)C(CC([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3201022, "pref_name": "PROPANE, 2,2-DIETHOXY-", "inchikey": "FGQLGYBGTRHODR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O2/c1-5-8-7(3,4)9-6-2/h5-6H2,1-4H3", "smiles": "CCOC(C)(C)OCC"}, {"compound_id": 3211179, "pref_name": "4,4'-DIAMINOBENZANILIDE", "inchikey": "XPAQFJJCWGSXGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,14-15H2,(H,16,17)", "smiles": "Nc1ccc(NC(=O)c2ccc(N)cc2)cc1"}, {"compound_id": 3211651, "pref_name": "2-FLUOROACETOPHENONE", "inchikey": "QMATYTFXDIWACW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3", "smiles": "O=C(C=1C=CC=CC1F)C"}, {"compound_id": 3248422, "pref_name": "ACETAMIDE, 2,2'-(1H-ISOINDOLE-1,3(2H)-DIYLIDENE)BIS[N-(4-CHLOROPHENYL)-2-CYANO-", "inchikey": "OOQHVIOIXRDFRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H15Cl2N5O2/c27-15-5-9-17(10-6-15)31-25(34)21(13-29)23-19-3-1-2-4-20(19)24(33-23)22(14-30)26(35)32-18-11-7-16(28)8-12-18/h1-12,33H,(H,31,34)(H,32,35)/b23-21-,24-22+", "smiles": "Clc1ccc(NC(=O)/C(=c/2[nH]/c(=C(C#N)/C(=O)Nc3ccc(Cl)cc3)/c3c2cccc3)/C#N)cc1"}, {"compound_id": 3224469, "pref_name": "(1R,5S)-8-BENZYL-8-AZABICYCLO[3.2.1]OCTAN-3-ONE", "inchikey": "RSUHKGOVXMXCND-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2", "smiles": "O=C1CC2CCC(C1)N2Cc1ccccc1"}, {"compound_id": 3211577, "pref_name": "ACETAMIDE, 2,2,2-TRIFLUORO-", "inchikey": "NRKYWOKHZRQRJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7)", "smiles": "NC(=O)C(F)(F)F"}, {"compound_id": 3260163, "pref_name": "2-NAPHTHALENESULFONIC ACID, 3-[(6-SULFO-2-NAPHTHALENYL)METHYL]-", "inchikey": "DPUKNSROARQMKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16O6S2/c22-28(23,24)20-8-7-17-9-14(5-6-18(17)12-20)10-19-11-15-3-1-2-4-16(15)13-21(19)29(25,26)27/h1-9,11-13H,10H2,(H,22,23,24)(H,25,26,27)", "smiles": "OS(=O)(=O)c1cc2c(cc1)cc(Cc1c(cc3ccccc3c1)S(=O)(=O)O)cc2"}, {"compound_id": 3435106, "pref_name": "(R)-1-((10-BROMO-2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "FZYXWDUTZSIIRC-JOCHJYFZSA-N", "inchi": "InChI=1S/C28H35BrN2O5/c1-7-30(8-2)28(32)22-10-9-11-31(22)16-21-19-14-25(35-5)23(33-3)12-17(19)18-13-24(34-4)26(36-6)15-20(18)27(21)29/h12-15,22H,7-11,16H2,1-6H3/t22-/m1/s1", "smiles": "CCN(CC)C(=O)[C@H]1CCCN1Cc2c(Br)c3cc(OC)c(OC)cc3c4cc(OC)c(OC)cc24"}, {"compound_id": 3444889, "pref_name": "5-(4-(4-OXO-4H-CHROMEN-2-YL)BENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "CYCHQPTWAIPQJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13NO4S/c21-14-10-16(24-15-4-2-1-3-13(14)15)12-7-5-11(6-8-12)9-17-18(22)20-19(23)25-17/h1-8,10,17H,9H2,(H,20,22,23)", "smiles": "O=C1NC(=O)C(Cc2ccc(cc2)C3=CC(=O)c4ccccc4O3)S1"}, {"compound_id": 3261709, "pref_name": "ISOPENTYL LACTATE", "inchikey": "CRORGGSWAKIXSA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O3/c1-6(2)4-5-11-8(10)7(3)9/h6-7,9H,4-5H2,1-3H3", "smiles": "O=C(OCCC(C)C)C(O)C"}, {"compound_id": 3241649, "pref_name": "2-(BUTYLAMINO)ETHANESULPHONIC ACID", "inchikey": "IPRSYPLQDZLFFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO3S/c1-2-3-4-7-5-6-11(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)", "smiles": "CCCCNCCS(=O)(=O)O"}, {"compound_id": 3258867, "pref_name": "BIS[2,8-DI(TRIFLUOROMETHYL)QUINOLIN-4-YL-2-PYRIDYL] KETONE", "inchikey": "BRBWPXWUHSCFBB-UHFFFAOYSA-N", "inchi": "InChI=1/C33H14F12N4O/c34-30(35,36)21-9-1-5-15-19(13-23(32(40,41)42)48-25(15)21)17-7-3-11-46-27(17)29(50)28-18(8-4-12-47-28)20-14-24(33(43,44)45)49-26-16(20)6-2-10-22(26)31(37,38)39/h1-14H", "smiles": "O=C(C1=NC=CC=C1C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)C4=NC=CC=C4C5=CC(=NC6=C5C=CC=C6C(F)(F)F)C(F)(F)F"}, {"compound_id": 3252588, "pref_name": "1,1-DIMETHYL-5-METHYLENEHEPTYL VALERATE", "inchikey": "AHRBCOJLJNGMPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-6-8-11-14(16)17-15(4,5)12-9-10-13(3)7-2/h3,6-12H2,1-2,4-5H3", "smiles": "O=C(OC(C)(C)CCCC(=C)CC)CCCC"}, {"compound_id": 3453606, "pref_name": "N-(3-CHLOROBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "SUWXHGUSSAAORJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2O/c11-9-3-1-2-8(6-9)7-13-10-12-4-5-14-10/h1-3,6H,4-5,7H2,(H,12,13)", "smiles": "Clc1cccc(CNC2=NCCO2)c1"}, {"compound_id": 3250323, "pref_name": "QUINOLINE, 2-ETHENYL-", "inchikey": "XUGNJOCQALIQFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N/c1-2-10-8-7-9-5-3-4-6-11(9)12-10/h2-8H,1H2", "smiles": "C=Cc1ccc2ccccc2n1"}, {"compound_id": 3438324, "pref_name": "N'-((5-BROMOTHIOPHEN-2-YL)METHYLENE)-4-FLUOROBENZOHYDRAZIDE", "inchikey": "CPPHBGJAUWFOKM-VIZOYTHASA-N", "inchi": "InChI=1S/C12H8BrFN2OS/c13-11-6-5-10(18-11)7-15-16-12(17)8-1-3-9(14)4-2-8/h1-7H,(H,16,17)/b15-7+", "smiles": "Fc1ccc(cc1)C(=O)N\\N=C\\c2ccc(Br)s2"}, {"compound_id": 3225153, "pref_name": "OCTAN-2-YL 2-CYANOACETATE", "inchikey": "UHQCFCZBVFECRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19NO2/c1-3-4-5-6-7-10(2)14-11(13)8-9-12/h10H,3-8H2,1-2H3", "smiles": "CCCCCCC(C)OC(=O)CC#N"}, {"compound_id": 2126196, "pref_name": "CELIPROLOL", "inchikey": "JOATXPAWOHTVSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)", "smiles": "CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1"}, {"compound_id": 3450889, "pref_name": "2-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYLIMINO]-7-METHOXY-5-METHYL-2H-1,2,4-THIADIAZOLO[2,3-A]PYRIMIDINE", "inchikey": "URWMGSJCSABJRL-PYCFMQQDSA-N", "inchi": "InChI=1S/C18H13Cl2N5O3S/c1-8-6-13(27-3)25-17(21-8)23-18(29-25)22-16(26)14-9(2)28-24-15(14)11-5-4-10(19)7-12(11)20/h4-7H,1-3H3/b22-18-", "smiles": "COC1=CC(=NC2=N\\C(=N\\C(=O)c3c(C)onc3c4ccc(Cl)cc4Cl)\\SN12)C"}, {"compound_id": 3439442, "pref_name": "1-ACETYL-2-(2, 4-DINITROPHENYL)PYRAZOLIDINE-3, 5-DIONE", "inchikey": "OQBBUDRLIWOBJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N4O7/c1-6(16)12-10(17)5-11(18)13(12)8-3-2-7(14(19)20)4-9(8)15(21)22/h2-4H,5H2,1H3", "smiles": "CC(=O)N1N(C(=O)CC1=O)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3213157, "pref_name": "LINOLEOYLCARNITINE", "inchikey": "MJLXQSQYKZWZCB-DQFWFXSYSA-O", "inchi": "InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/p+1/b10-9-,13-12-/t23-/m1/s1", "smiles": "CCCCC/C=CCC=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C"}, {"compound_id": 3256049, "pref_name": "DISTEARYL 3,3'-DITHIOPROPIONATE", "inchikey": "XPNWIWHUGHAVLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H82O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-48-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCSSCCC(=O)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3242269, "pref_name": "N,N-DIETHYL-3'-PHENYL-2,2'-SPIROBI[2H-1-BENZOPYRAN]-7-AMINE", "inchikey": "KDMXIQJIVFETAO-UHFFFAOYSA-N", "inchi": "InChI=1/C27H25NO2/c1-3-28(4-2)23-15-14-21-16-17-27(30-26(21)19-23)24(20-10-6-5-7-11-20)18-22-12-8-9-13-25(22)29-27/h5-19H,3-4H2,1-2H3", "smiles": "O1C=2C=CC=CC2C=C(C=3C=CC=CC3)C14OC=5C=C(C=CC5C=C4)N(CC)CC"}, {"compound_id": 3201680, "pref_name": "D-FRUCTOSE, 1-DEOXY-1-[(1,2-DICARBOXYLETHYL)AMINO]-, MONOSODIUM SALT, (S)-", "inchikey": "LXLZPMVLUWGWQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO9/c12-2-5-7(15)8(16)10(19,20-5)3-11-4(9(17)18)1-6(13)14/h4-5,7-8,11-12,15-16,19H,1-3H2,(H,13,14)(H,17,18)", "smiles": "[Na+].OCC1OC(O)(CNC(CC(O)=O)C([O-])=O)C(O)C1O"}, {"compound_id": 3201117, "pref_name": "DICHLOROMETHYL(1,1,2,2-TETRAFLUOROETHYL)SILANE", "inchikey": "BEWCPNJHPZJRKN-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4Cl2F4Si/c4-2(5)10-3(8,9)1(6)7/h1-2H,10H2", "smiles": "FC(F)C(F)(F)[SiH2]C(Cl)Cl"}, {"compound_id": 3196592, "pref_name": "3-OXOHEXADECANOIC ACID GLYCERIDE", "inchikey": "OVNAZRUJJKCREE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(21)14-19(23)24-16-18(22)15-20/h18,20,22H,2-16H2,1H3", "smiles": "OCC(O)COC(=O)CC(=O)CCCCCCCCCCCCC"}, {"compound_id": 3211337, "pref_name": "2-BUTEN-1-ONE, 1-(2,6,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)-", "inchikey": "XEJGJTYRUWUFFD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8,10,12H,9H2,1-4H3", "smiles": "CC=CC(=O)C1C(C)C=CCC1(C)C"}, {"compound_id": 3201099, "pref_name": "TRISODIUM N-(3-CARBOXYLATOACRYLOYL)-N-OCTADECYL-L-ASPARTATE", "inchikey": "LPSATXJMGWLRTJ-ABEOOCFOSA-K", "inchi": "InChI=1/C26H45NO7.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27(23(28)18-19-24(29)30)22(26(33)34)21-25(31)32;;;/h18-19,22H,2-17,20-21H2,1H3,(H,29,30)(H,31,32)(H,33,34);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C=CC(=O)N(CCCCCCCCCCCCCCCCCC)C(C(=O)[O-])CC(=O)[O-]"}, {"compound_id": 3227580, "pref_name": "3-{[3,4-DIHYDROXY-4-(HYDROXYMETHYL)OXOLAN-2-YL]OXY}-1,8-DIHYDROXY-6-METHYLANTHRACENE-9,10-DIONE", "inchikey": "AEQMIFRODRFTJF-SLFFLAALSA-N", "inchi": "InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1", "smiles": "CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O"}, {"compound_id": 3220756, "pref_name": "DISODIUM 1-AMINO-9,10-DIHYDRO-4-[[4-METHOXY-3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "WMBYWSRNLRAHJO-UHFFFAOYSA-L", "inchi": "InChI=1/C23H20N2O12S3.2Na/c1-36-16-7-6-12(10-17(16)38(28,29)9-8-37-40(33,34)35)25-15-11-18(39(30,31)32)21(24)20-19(15)22(26)13-4-2-3-5-14(13)23(20)27;;/h2-7,10-11,25H,8-9,24H2,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(OC)C(=C4)S(=O)(=O)CCOS(=O)(=O)[O-]"}, {"compound_id": 3201341, "pref_name": "TRIMETHYLSILYL [(TRIMETHYLSILYL)OXY]ACETATE", "inchikey": "MAEQOWMWOCEXKP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H20O3Si2/c1-12(2,3)10-7-8(9)11-13(4,5)6/h7H2,1-6H3", "smiles": "O=C(O[Si](C)(C)C)CO[Si](C)(C)C"}, {"compound_id": 2123878, "pref_name": "ESOMEPRAZOLE MAGNESIUM", "inchikey": "KWORUUGOSLYAGD-YPPDDXJESA-N", "inchi": "InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2/t2*24-;/m00./s1", "smiles": "COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2]"}, {"compound_id": 3459816, "pref_name": "3-(3,4-DIMETHOXYPHENYL)-1-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "VPAWFBROEHJSGP-YCRREMRBSA-N", "inchi": "InChI=1S/C17H15NO5/c1-22-16-10-4-12(11-17(16)23-2)3-9-15(19)13-5-7-14(8-6-13)18(20)21/h3-11H,1-2H3/b9-3+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)[N+](=O)[O-])cc1OC"}, {"compound_id": 3239953, "pref_name": "ROQUEFORTINE L", "inchikey": "JKXUAFUJOVITSU-OQLLNIDSSA-N", "inchi": "InChI=1S/C22H21N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+", "smiles": "CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1=[N+](C5=CC=CC=C25)[O-]"}, {"compound_id": 2126930, "pref_name": "HUPERZINE A", "inchikey": "ZRJBHWIHUMBLCN-HZRLMBICSA-N", "inchi": "InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1", "smiles": "C/C=C1\\[C@H]2C=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C2"}, {"compound_id": 3223539, "pref_name": "INDOLINE", "inchikey": "LPAGFVYQRIESJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2", "smiles": "C1CC2=CC=CC=C2N1"}, {"compound_id": 3213719, "pref_name": "1,1'-(OCTANE-1,8-DIYL)BIS(2-AMINO-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE)", "inchikey": "STMUEQIOHMKRDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N6O2/c15-13-17-11(21)9-19(13)7-5-3-1-2-4-6-8-20-10-12(22)18-14(20)16/h1-10H2,(H2,15,17,21)(H2,16,18,22)", "smiles": "NC1=NC(=O)CN1CCCCCCCCN1CC(=O)N=C1N"}, {"compound_id": 3256471, "pref_name": "EMETAN, 2,3-DIDEHYDRO-6',7',10,11-TETRAMETHOXY-, MONOHYDROCHLORIDE, (\u00b1)-", "inchikey": "XXLZPUYGHQWHRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3", "smiles": "[Cl-].CCC1=C(CC2[NH2+]CCc3cc(OC)c(OC)cc23)CC4N(CCc5cc(OC)c(OC)cc45)C1"}, {"compound_id": 3250987, "pref_name": "METHYL 2-(ISONONYLIDENEAMINO)BENZOATE", "inchikey": "LVANARGDNNHGNV-UXBLZVDNSA-N", "inchi": "InChI=1S/C17H25NO2/c1-14(13-18)9-5-3-4-6-10-15-11-7-8-12-16(15)17(19)20-2/h6-8,10-12,14H,3-5,9,13,18H2,1-2H3/b10-6+", "smiles": "COC(=O)c1ccccc1C=CCCCCC(C)CN"}, {"compound_id": 3204373, "pref_name": "ALANTRYPINONE", "inchikey": "COXWNIZQNAMTQL-NQERJWCQSA-N", "inchi": "InChI=1S/C21H16N4O3/c1-20-18-22-13-8-4-2-6-11(13)17(27)25(18)15(16(26)24-20)10-21(20)12-7-3-5-9-14(12)23-19(21)28/h2-9,15H,10H2,1H3,(H,23,28)(H,24,26)/t15-,20+,21+/m1/s1", "smiles": "C[C@]12C3=NC4=CC=CC=C4C(=O)N3[C@H](C[C@@]15C6=CC=CC=C6NC5=O)C(=O)N2"}, {"compound_id": 3259748, "pref_name": "S-ETHYL PROPANETHIOATE", "inchikey": "HNEVHBHRLCAKKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10OS/c1-3-5(6)7-4-2/h3-4H2,1-2H3", "smiles": "CCSC(=O)CC"}, {"compound_id": 3459664, "pref_name": "3-(5-CHLORO-1-METHYL-1H-INDOL-3-YL)-N-((2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL)METHYL)PROPANAMIDE", "inchikey": "ZPDJASCEFBYDBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClF3N3O2/c1-13-19(18-10-16(32-23(25,26)27)5-6-20(18)29-13)11-28-22(31)8-3-14-12-30(2)21-7-4-15(24)9-17(14)21/h4-7,9-10,12,29H,3,8,11H2,1-2H3,(H,28,31)", "smiles": "Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CNC(=O)CCc3cn(C)c4ccc(Cl)cc34"}, {"compound_id": 3440824, "pref_name": "3-(2,6-DIFLUOROPHENYL)-5-(5-(4-METHOXYPHENYL)THIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "ZQCDMUAZJMIRHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F2N3OS/c1-25-20(23-19(24-25)18-14(21)4-3-5-15(18)22)17-11-10-16(27-17)12-6-8-13(26-2)9-7-12/h3-11H,1-2H3", "smiles": "COc1ccc(cc1)c2ccc(s2)c3nc(nn3C)c4c(F)cccc4F"}, {"compound_id": 3452511, "pref_name": "4-(2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)ACETAMIDO)BENZOIC ACID", "inchikey": "YEIYHUXGPBAPFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O3S/c20-14(17-11-7-5-10(6-8-11)15(21)22)9-23-16-18-12-3-1-2-4-13(12)19-16/h1-8H,9H2,(H,17,20)(H,18,19)(H,21,22)", "smiles": "OC(=O)c1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1"}, {"compound_id": 3228805, "pref_name": "3-OXO-7A,12A-DIHYDROXY-5B-CHOLANIC ACID", "inchikey": "OEKUSRBIIZNLHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)", "smiles": "CC(CCC(=O)O)C1CCC2C3C(CC(C12C)O)C1(C)CCC(=O)CC1CC3O"}, {"compound_id": 3227997, "pref_name": "DIBUTYL BUTYLPHOSPHONATE", "inchikey": "JPGXOMADPRULAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27O3P/c1-4-7-10-14-16(13,12-9-6-3)15-11-8-5-2/h4-12H2,1-3H3", "smiles": "CCCCOP(=O)(CCCC)OCCCC"}, {"compound_id": 3255305, "pref_name": "CALCIUM (6S)-FOLINATE", "inchikey": "VVIAGPKUTFNRDU-QWHCGFSZSA-N", "inchi": "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m0/s1", "smiles": "Nc1nc(=O)c2N(C=O)[C@@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)CNc2[nH]1"}, {"compound_id": 3234035, "pref_name": "PROCYANIDIN", "inchikey": "HGVVOUNEGQIPMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2", "smiles": "OC1C(O)C(OC2Cc3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)(Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1"}, {"compound_id": 3235850, "pref_name": "ETHYL ISOPROPYL SULPHIDE", "inchikey": "NZUQQADVSXWVNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3", "smiles": "CCSC(C)C"}, {"compound_id": 3226992, "pref_name": "7-HYDROXY-R-ACENOCOUMAROL", "inchikey": "JTCREUDLEYTCAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO7/c1-10(21)8-15(11-2-4-12(5-3-11)20(25)26)17-18(23)14-7-6-13(22)9-16(14)27-19(17)24/h2-7,9,15,22-23H,8H2,1H3", "smiles": "CC(=O)CC(c1ccc(cc1)N(=O)=O)c1c(c2ccc(cc2oc1=O)O)O"}, {"compound_id": 3225006, "pref_name": "9H-FLUOREN-2-AMINE, 9,9-DIMETHYL-N,N-BIS(4-METHYLPHENYL)-", "inchikey": "DFQSBKNRMOWBLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27N/c1-20-9-13-22(14-10-20)30(23-15-11-21(2)12-16-23)24-17-18-26-25-7-5-6-8-27(25)29(3,4)28(26)19-24/h5-19H,1-4H3", "smiles": "Cc1ccc(cc1)N(c1ccc(C)cc1)c1ccc2-c3ccccc3C(C)(C)c2c1"}, {"compound_id": 3252603, "pref_name": "DIBUTYLTIN DICHLORIDE", "inchikey": "RJGHQTVXGKYATR-UHFFFAOYSA-L", "inchi": "InChI=1/2C4H9.2ClH.Sn/c2*1-3-4-2;;;/h2*1,3-4H2,2H3;2*1H;/q;;;;+2/p-2/rC8H18Sn.2ClH/c1-3-5-7-9-8-6-4-2;;/h3-8H2,1-2H3;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].CCCC[Sn+2]CCCC"}, {"compound_id": 3456310, "pref_name": "N-(2-(BUTYLAMINO)-2-OXOETHYL)-2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANAMIDE", "inchikey": "RVLMKZBUXTUTEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23Cl2N3O4/c1-3-4-9-23-18(26)12-24-19(27)13(2)28-15-5-7-16(8-6-15)29-20-17(22)10-14(21)11-25-20/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,23,26)(H,24,27)", "smiles": "CCCCNC(=O)CNC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 3248522, "pref_name": "HEXADECANOIC ACID, ETHENYL ESTER", "inchikey": "UJRIYYLGNDXVTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h4H,2-3,5-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OC=C"}, {"compound_id": 3256528, "pref_name": "(E)-3-HEXENYL OCTANOATE", "inchikey": "DYIDDAHHUMHEEQ-SOFGYWHQSA-N", "inchi": "InChI=1/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9-13H2,1-2H3", "smiles": "CCCCCCCC(=O)OCCC=CCC"}, {"compound_id": 3432830, "pref_name": "SID512083 ", "inchikey": "YQEBFSMTFJJIKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3/c17-13-10-8-9(16(18)19)5-6-11(10)14-12-4-2-1-3-7-15(12)13/h5-6,8H,1-4,7H2", "smiles": "[O-][N+](=O)c1ccc2N=C3CCCCCN3C(=O)c2c1"}, {"compound_id": 3256738, "pref_name": "2-PENTYLCYCLOPENTAN-1-OL", "inchikey": "MWYGSCHWFNRSET-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H20O/c1-2-3-4-6-9-7-5-8-10(9)11/h9-11H,2-8H2,1H3/t9-,10-/m1/s1", "smiles": "CCCCCC1CCCC1O"}, {"compound_id": 3205056, "pref_name": "3-(P-AMINOPHENYL)PROPIONIC ACID", "inchikey": "WXOHKMNWMKZMND-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)", "smiles": "Nc1ccc(CCC(=O)O)cc1"}, {"compound_id": 3428630, "pref_name": "BRUCEINE B", "inchikey": "YDWODLQEUPYKGJ-LZFWDZGBSA-N", "inchi": "InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1", "smiles": "COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)C)[C@@H]24"}, {"compound_id": 2124578, "pref_name": "MEMANTINE HYDROCHLORIDE", "inchikey": "LDDHMLJTFXJGPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N.ClH/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10;/h9H,3-8,13H2,1-2H3;1H", "smiles": "CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl"}, {"compound_id": 3450047, "pref_name": "N,N-DIMETHYL-N-ETHYLAMINO-2-DEOXY-2-D-GLUCOSE SULFATE", "inchikey": "XGRVNXNOXPPHMB-KZCZASCLSA-M", "inchi": "InChI=1S/C10H22NO5.H2O4S/c1-4-11(2,3)7-9(14)8(13)6(5-12)16-10(7)15;1-5(2,3)4/h6-10,12-15H,4-5H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1/t6-,7-,8-,9-,10?;/m1./s1", "smiles": "CC[N+](C)(C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.OS(=O)(=O)[O-]"}, {"compound_id": 3259776, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(4-PROP-1-EN-2-YLCYCLOHEXEN-1-YL)METHOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "USSVDYQHMLZFBY-SHIOMWLHSA-N", "inchi": "InChI=1S/C16H24O7/c1-8(2)10-5-3-9(4-6-10)7-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3,10-14,16-19H,1,4-7H2,2H3,(H,20,21)/t10?,11-,12-,13+,14-,16?/m0/s1", "smiles": "C=C(C)C1CC=C(CC1)COC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3222328, "pref_name": "O-BUTYL-ANILINE", "inchikey": "HDVUPIFFKAHPJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,2-3,6,11H2,1H3", "smiles": "CCCCc1c(N)cccc1"}, {"compound_id": 3244080, "pref_name": "ETHENESULFONATE", "inchikey": "NLVXSWCKKBEXTG-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)/p-1", "smiles": "C=CS(=O)(=O)[O-]"}, {"compound_id": 3215126, "pref_name": "5-METHOXY-3-METHYL-2-[2-[[3-(3-SULPHONATOPROPYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]BENZOXAZOLIUM", "inchikey": "BOFHDMZYLSGIHY-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26N2O5S2/c1-4-17(14-23-25(2)20-16-18(30-3)10-11-21(20)31-23)15-24-26(12-7-13-33(27,28)29)19-8-5-6-9-22(19)32-24/h5-6,8-11,14-16H,4,7,12-13H2,1-3H3", "smiles": "O=S(=O)([O-])CCCN1C(SC=2C=CC=CC21)=CC(=CC=3OC=4C=CC(OC)=CC4[N+]3C)CC"}, {"compound_id": 3447221, "pref_name": "(+/-)-1-METHYLTHIO-2-NITRO-1-{(N-METHYL-(TETRAHYDRO-3-FURYL)METHYL)AMINO}ETHYLENE", "inchikey": "QWJHVMSXHMGPSO-TWGQIWQCSA-N", "inchi": "InChI=1S/C9H16N2O3S/c1-10(5-8-3-4-14-7-8)9(15-2)6-11(12)13/h6,8H,3-5,7H2,1-2H3/b9-6-", "smiles": "CS\\C(=C/[N+](=O)[O-])\\N(C)CC1CCOC1"}, {"compound_id": 3426897, "pref_name": "METHYL 2-((2R,6S)-6-(3-(2-((2S,3R)-3-BUTYLOXIRAN-2-YL)ETHOXY)PHENYL)TETRAHYDRO-2H-PYRAN-2-YL)ACETATE", "inchikey": "ZFSKOCDOXGAWHP-MHTWAQMVSA-N", "inchi": "InChI=1S/C22H32O5/c1-3-4-10-20-21(27-20)12-13-25-17-8-5-7-16(14-17)19-11-6-9-18(26-19)15-22(23)24-2/h5,7-8,14,18-21H,3-4,6,9-13,15H2,1-2H3/t18-,19+,20-,21+/m1/s1", "smiles": "CCCC[C@H]1O[C@H]1CCOc2cccc(c2)[C@@H]3CCC[C@H](CC(=O)OC)O3"}, {"compound_id": 3203502, "pref_name": "5-HYDROXYINDOLE", "inchikey": "LMIQERWZRIFWNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H", "smiles": "C1=CC2=C(C=CN2)C=C1O"}, {"compound_id": 3431724, "pref_name": "(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(4-CARBOXYBUTANOYLOXY)-5A,5B,8,8,11A-PENTAMETHYL-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID", "inchikey": "ZTROUPGCRHSXAO-RTKWQOCYSA-N", "inchi": "InChI=1S/C35H54O6/c1-21(2)22-13-18-35(30(39)40)20-19-33(6)23(29(22)35)11-12-25-32(5)16-15-26(41-28(38)10-8-9-27(36)37)31(3,4)24(32)14-17-34(25,33)7/h22-26,29H,1,8-20H2,2-7H3,(H,36,37)(H,39,40)/t22-,23+,24-,25+,26-,29+,32-,33+,34+,35-/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O"}, {"compound_id": 3439632, "pref_name": "ETHYL-(7-CYANO-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZIN-6-YL)CARBAMATE", "inchikey": "KFPDOZBXLSRSRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4O4/c1-2-23-14(20)17-13-11(10-16)12-4-3-5-19(12)15(13,21)18-6-8-22-9-7-18/h13,21H,2-9H2,1H3,(H,17,20)", "smiles": "CCOC(=O)NC1C(=C2CCCN2C1(O)N3CCOCC3)C#N"}, {"compound_id": 3207886, "pref_name": "BENZENE, 2,4-DIMETHYL-1-(1-PHENYLETHYL)-", "inchikey": "JOUBGGHXBLOLFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18/c1-12-9-10-16(13(2)11-12)14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3", "smiles": "CC(c1ccccc1)c1ccc(C)cc1C"}, {"compound_id": 3431540, "pref_name": "4-CHLORO-2-(3-CHLOROPHENYLCARBAMOYL)PHENYL NONYLCARBAMATE ", "inchikey": "JPLWJNZANFHUMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28Cl2N2O3/c1-2-3-4-5-6-7-8-14-26-23(29)30-21-13-12-18(25)16-20(21)22(28)27-19-11-9-10-17(24)15-19/h9-13,15-16H,2-8,14H2,1H3,(H,26,29)(H,27,28)", "smiles": "CCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2cccc(Cl)c2"}, {"compound_id": 3239070, "pref_name": "BENZO(B)THIOPHENE-6-OL", "inchikey": "DQUZFPKUMCZPQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6OS/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,9H", "smiles": "Oc1cc2c(ccs2)cc1"}, {"compound_id": 3448648, "pref_name": "3-DIETHOXYTHIOPHOSPHORYLAMIDO-2-(2',3',4',6'-TETRA-O-ACETYL-BETA-D-GALACTOPYRANOSYL-1'-IMINO)THIAZOLIDINE-4-ONE", "inchikey": "WRMRXXBZXIXCAR-AORDJGOQSA-N", "inchi": "InChI=1S/C21H32N3O12PS2/c1-7-31-37(38,32-8-2)23-24-16(29)10-39-21(24)22-20-19(35-14(6)28)18(34-13(5)27)17(33-12(4)26)15(36-20)9-30-11(3)25/h15,17-20H,7-10H2,1-6H3,(H,23,38)/b22-21-/t15-,17+,18+,19-,20-/m1/s1", "smiles": "CCOP(=S)(NN1C(=O)CS/C/1=N\\[C@@H]2O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)OCC"}, {"compound_id": 3432644, "pref_name": "(R)-2-(2-PHENYLPROPYL)-4,5-DIHYDRO-1H-IMIDAZOL-3-IUM ", "inchikey": "DTPSERSDLDHWEK-SNVBAGLBSA-N", "inchi": "InChI=1S/C12H16N2/c1-10(9-12-13-7-8-14-12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m1/s1", "smiles": "C[C@H](CC1=NCCN1)c2ccccc2"}, {"compound_id": 3232471, "pref_name": "1-TETRADECENE", "inchikey": "HFDVRLIODXPAHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3H,1,4-14H2,2H3", "smiles": "CCCCCCCCCCCCC=C"}, {"compound_id": 3431476, "pref_name": "7-BUTOXYCOUMARIN", "inchikey": "BDOGTORASJEUBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3/c1-2-3-8-15-11-6-4-10-5-7-13(14)16-12(10)9-11/h4-7,9H,2-3,8H2,1H3", "smiles": "CCCCOc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3215968, "pref_name": "CETIEDIL", "inchikey": "MMNICIJVQJJHHF-UHFFFAOYSA-N", "inchi": "InChI=1/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2", "smiles": "O=C(OCCN1CCCCCC1)C(C2=CSC=C2)C3CCCCC3"}, {"compound_id": 3193929, "pref_name": "N-GLYCYL-\u00df-ASPARAGINE", "inchikey": "FUESBOMYALLFNI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)", "smiles": "O=C(O)C(NC(=O)CN)CC(=O)N"}, {"compound_id": 3446067, "pref_name": "DEHYDROXYFLUORO TEBAQUINE", "inchikey": "YMCIDVDFYDJBNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24Cl2FN3/c1-3-32(4-2)16-17-13-22(18-5-7-19(27)8-6-18)26(29)25(14-17)31-23-11-12-30-24-15-20(28)9-10-21(23)24/h5-15H,3-4,16H2,1-2H3,(H,30,31)", "smiles": "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)c(F)c(c1)c4ccc(Cl)cc4"}, {"compound_id": 3251208, "pref_name": "N-(4-(ACETYLAMINO)-2-CHLORO-5-METHOXYPHENYL)-3-OXOBUTYRAMIDE", "inchikey": "AEHKSCQHBUCHTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN2O4/c1-7(17)4-13(19)16-10-6-12(20-3)11(5-9(10)14)15-8(2)18/h5-6H,4H2,1-3H3,(H,15,18)(H,16,19)", "smiles": "COc1cc(NC(=O)CC(=O)C)c(Cl)cc1NC(=O)C"}, {"compound_id": 3454922, "pref_name": "(E)-2-(2-((2,4-DICHLOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "KWLSWAJOTGEKGT-LTGZKZEYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O3/c1-20-17(22)16(21-23-2)13-6-4-3-5-11(13)10-24-15-8-7-12(18)9-14(15)19/h3-9H,10H2,1-2H3,(H,20,22)/b21-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(Cl)cc2Cl"}, {"compound_id": 3238510, "pref_name": "2-FLUOROPROPIOPHENONE", "inchikey": "NSNSIFGTEGKZFK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9FO/c1-2-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3", "smiles": "O=C(C=1C=CC=CC1F)CC"}, {"compound_id": 3453336, "pref_name": "4-CHLORO-N-(4-CYCLOPROPYLBENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ITBOIBPRJPGRCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClN3O/c1-3-14-15(18)16(21(2)20-14)17(22)19-10-11-4-6-12(7-5-11)13-8-9-13/h4-7,13H,3,8-10H2,1-2H3,(H,19,22)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(cc2)C3CC3)c1Cl"}, {"compound_id": 3434065, "pref_name": "2-ISOPROPYLAMINO-4-(P-FLUOROBENZYLAMINO)-6-METHYLTHIO-1,3,5-TRIAZINE", "inchikey": "DHWQHAVKYPNKBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18FN5S/c1-9(2)17-13-18-12(19-14(20-13)21-3)16-8-10-4-6-11(15)7-5-10/h4-7,9H,8H2,1-3H3,(H2,16,17,18,19,20)", "smiles": "CSc1nc(NCc2ccc(F)cc2)nc(NC(C)C)n1"}, {"compound_id": 3439623, "pref_name": "N-(7-CYANO-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZIN-6-YL)IMIDOFORMAMIDE", "inchikey": "ICVGOGCAMVYASZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N5O2/c14-8-10-11-2-1-3-18(11)13(19,12(10)16-9-15)17-4-6-20-7-5-17/h9,12,19H,1-7H2,(H2,15,16)", "smiles": "N\\C=N\\C1C(=C2CCCN2C1(O)N3CCOCC3)C#N"}, {"compound_id": 3233411, "pref_name": "ETHYLFURANONE", "inchikey": "WWAGWEFPCZVKGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c1-2-5-3-4-6(7)8-5/h3H,2,4H2,1H3", "smiles": "CCC1=CCC(=O)O1"}, {"compound_id": 3255998, "pref_name": "N-(2,3-DIHYDROXYPROPYL)STEARAMIDE", "inchikey": "ILMOLWSTFFMGGB-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C11H24O2/c1-9(13-11(5,6)7)8-12-10(2,3)4/h9H,8H2,1-7H3/t9-/m0/s1", "smiles": "CC(COC(C)(C)C)OC(C)(C)C"}, {"compound_id": 3226458, "pref_name": "4-MERCAPTOBUTANE-1-SULPHONIC ACID", "inchikey": "ISOQNEPBGIJCLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O3S2/c5-9(6,7)4-2-1-3-8/h8H,1-4H2,(H,5,6,7)", "smiles": "OS(=O)(=O)CCCCS"}, {"compound_id": 3204525, "pref_name": "N-2-THIENYLACETAMIDE", "inchikey": "FSATURPVOMZWBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NOS/c1-5(8)7-6-3-2-4-9-6/h2-4H,1H3,(H,7,8)", "smiles": "CC(=O)Nc1cccs1"}, {"compound_id": 3218550, "pref_name": "RANITIDINE MET 7 -330", "inchikey": "KIWVNAMGPRVQBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N4O4S/c1-14-12(7-17(19)20)15-13(18)9-22-8-11-5-4-10(21-11)6-16(2)3/h4-5,7,13-15,18H,6,8-9H2,1-3H3", "smiles": "S(CC(O)NC(NC)=CN(=O)=O)Cc1oc(CN(C)C)cc1"}, {"compound_id": 3456808, "pref_name": "2-METHOXY-5-PHENYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "FEDCOJVAGGTWJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12NO2PS/c1-11-13(14)10-7-9(12-13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,10,14)", "smiles": "COP1(=S)NCC(O1)c2ccccc2"}, {"compound_id": 3251210, "pref_name": "N-((4E,14E)-3-HYDROXY-1-((3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)OXY)OCTADECA-4,14-DIEN-2-YL)ICOSANAMIDE", "inchikey": "JNYZDNIARSRXLF-GKMGLNRASA-N", "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(/C=C/CCCCCCCC/C=C/CCC)O"}, {"compound_id": 2123326, "pref_name": "CARBIDOPA", "inchikey": "TZFNLOMSOLWIDK-JTQLQIEISA-N", "inchi": "InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1", "smiles": "C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O"}, {"compound_id": 3451009, "pref_name": "10-KETORYANODINE", "inchikey": "LMLOQSQZHLCDQN-NUWQWRKSSA-N", "inchi": "InChI=1S/C25H33NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,17,26,29-33H,8-9,11H2,1-5H3/t13-,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6(C(=O)[C@@H](C)CC[C@]46O)[C@@]3(O)[C@]15C"}, {"compound_id": 3444757, "pref_name": "N-(3-AMINO-3-(HYDROXYIMINO)PROPYL)-4-(4-(4-(BIS(OXIRAN-2-YLMETHYL)AMINO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE", "inchikey": "LZQBBXCGOIBGFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H35N9O6/c1-33-9-16(6-21(33)25(37)29-5-4-24(28)32-40)30-26(38)22-7-17(10-34(22)2)31-27(39)23-8-18(11-35(23)3)36(12-19-14-41-19)13-20-15-42-20/h6-11,19-20,40H,4-5,12-15H2,1-3H3,(H2,28,32)(H,29,37)(H,30,38)(H,31,39)", "smiles": "Cn1cc(NC(=O)c2cc(NC(=O)c3cc(cn3C)N(CC4CO4)CC5CO5)cn2C)cc1C(=O)NCC\\C(=N\\O)\\N"}, {"compound_id": 3253456, "pref_name": "CYHEPTAMIDE", "inchikey": "APBVLLORZMAWKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,17,18)", "smiles": "NC(=O)C1c2c(CCc3c1cccc3)cccc2"}, {"compound_id": 2123500, "pref_name": "CLONAZEPAM", "inchikey": "DGBIGWXXNGSACT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)", "smiles": "O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1"}, {"compound_id": 3252642, "pref_name": "DODECANOIC ACID, (4,4-DIMETHYL-2,5-DIOXO-1,3-IMIDAZOLIDINEDIYL)DI-2,1-ETHANEDIYL ESTER", "inchikey": "GIOMCCKTXLHGSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H60N2O6/c1-5-7-9-11-13-15-17-19-21-23-29(36)40-27-25-34-31(38)33(3,4)35(32(34)39)26-28-41-30(37)24-22-20-18-16-14-12-10-8-6-2/h5-28H2,1-4H3", "smiles": "CCCCCCCCCCCC(=O)OCCN1C(=O)N(CCOC(=O)CCCCCCCCCCC)C(C)(C)C1=O"}, {"compound_id": 3250033, "pref_name": "N-[3-(DIMETHYLAMINO)PROPYL]OCTADECANAMIDE", "inchikey": "WWVIUVHFPSALDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3/h4-22H2,1-3H3,(H,24,26)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C"}, {"compound_id": 2127370, "pref_name": "MILRINONE", "inchikey": "PZRHRDRVRGEVNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)", "smiles": "Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1"}, {"compound_id": 3244124, "pref_name": "4-[(O-TOLYL)AZO]XYLIDINE", "inchikey": "FTPQHWZPMVGEFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3/c1-10-6-4-5-7-14(10)18-17-13-8-11(2)15(16)12(3)9-13/h4-9H,16H2,1-3H3", "smiles": "Cc1ccccc1N=Nc2cc(C)c(N)c(C)c2"}, {"compound_id": 3236028, "pref_name": "BIS(2,2,2-TRIFLUOROETHYL)AMINE", "inchikey": "GTJGHXLFPMOKCE-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5F6N/c5-3(6,7)1-11-2-4(8,9)10/h11H,1-2H2", "smiles": "FC(F)(F)CNCC(F)(F)F"}, {"compound_id": 3456479, "pref_name": "(3AR,4S,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL BUTYRATE", "inchikey": "ZSEDCKGXJIOLPV-AKEHSPCASA-N", "inchi": "InChI=1S/C27H32O9/c1-7-8-22(28)36-25-16-12-19(31-3)18(30-2)11-15(16)23(24-17(25)13-35-27(24)29)14-9-20(32-4)26(34-6)21(10-14)33-5/h9-12,17,23-25H,7-8,13H2,1-6H3/t17-,23+,24-,25+/m0/s1", "smiles": "CCCC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)c4cc(OC)c(OC)cc14"}, {"compound_id": 3432184, "pref_name": "PYRAZON", "inchikey": "WYKYKTKDBLFHCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2", "smiles": "NC1=C(Cl)C(=O)N(N=C1)c2ccccc2"}, {"compound_id": 3219910, "pref_name": "GW 685698", "inchikey": "XTULMSXFIHGYFS-VLSRWLAYSA-N", "inchi": "InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF"}, {"compound_id": 3203698, "pref_name": "BENZOYL CHLORIDE, 2-CHLORO-", "inchikey": "ONIKNECPXCLUHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H", "smiles": "ClC(=O)c1c(Cl)cccc1"}, {"compound_id": 3216395, "pref_name": "VERATRYL ACETATE", "inchikey": "KQWHHDCWLCCRLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-8(12)15-7-9-4-5-10(13-2)11(6-9)14-3/h4-6H,7H2,1-3H3", "smiles": "COc1c(OC)cc(COC(=O)C)cc1"}, {"compound_id": 3233284, "pref_name": "10:2 FLUOROTELOMER SULFONIC ACID", "inchikey": "AJMAYLFJZQYRHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5F21O3S/c13-3(14,1-2-37(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H,34,35,36)", "smiles": "O=S(CCC(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)C(F)(F)F)F)F)F)F)F)F)F)F)(O)=O"}, {"compound_id": 3436051, "pref_name": "9,9'-(1,4-PHENYLENE)BIS(3,4,6,7-TETRAHYDRO-2H-XANTHENE-1,8-(5H,9H)-DIONE)", "inchikey": "CUCUHKTZWUMQCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H30O6/c33-19-5-1-9-23-29(19)27(30-20(34)6-2-10-24(30)37-23)17-13-15-18(16-14-17)28-31-21(35)7-3-11-25(31)38-26-12-4-8-22(36)32(26)28/h13-16,27-28H,1-12H2", "smiles": "O=C1CCCC2=C1C(C3=C(CCCC3=O)O2)c4ccc(cc4)C5C6=C(CCCC6=O)OC7=C5C(=O)CCC7"}, {"compound_id": 3210044, "pref_name": "PERFLUORONONANESULFONYL FLUORIDE", "inchikey": "NBFKXQZHVNHRSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F20O2S/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)32(29,30)31", "smiles": "C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)S(=O)(=O)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3222686, "pref_name": "METHYL 4-(BROMOMETHYL)-3-METHOXYBENZOATE", "inchikey": "UXSNXOMMJXTFEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrO3/c1-13-9-5-7(10(12)14-2)3-4-8(9)6-11/h3-5H,6H2,1-2H3", "smiles": "COC(=O)c1ccc(CBr)c(OC)c1"}, {"compound_id": 3243463, "pref_name": "2-CHLORO-6-NITRO-N-PHENYLANILINE", "inchikey": "KCIOLUSHFMDLKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClN2O2/c13-10-7-4-8-11(15(16)17)12(10)14-9-5-2-1-3-6-9/h1-8,14H", "smiles": "[O-][N+](=O)c1cccc(Cl)c1Nc1ccccc1"}, {"compound_id": 3225247, "pref_name": "METEPA", "inchikey": "AVUYXHYHTTVPRX-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3/t7-,8-,9-,10-,11-,12-/m1/s1", "smiles": "CC1CN1P(=O)(N1CC1C)N1CC1C"}, {"compound_id": 3455033, "pref_name": "(+)-AROMADENDRENE", "inchikey": "ITYNGVSTWVVPIC-ITGHMWBKSA-N", "inchi": "InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+/m1/s1", "smiles": "C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]3[C@@H](CCC2=C)C3(C)C"}, {"compound_id": 3456025, "pref_name": "2-(N-(4-METHOXY-6-METHYLPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N,N-DIMETHYLNICOTINAMIDE", "inchikey": "KOPREWMPVWYTEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N6O5S/c1-9-8-11(26-4)18-14(17-9)19-15(23)20-27(24,25)12-10(6-5-7-16-12)13(22)21(2)3/h5-8H,1-4H3,(H2,17,18,19,20,23)", "smiles": "COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1"}, {"compound_id": 3227696, "pref_name": "1-CYCLOHEXENE-1-CARBOXYLIC ACID, 2-ETHYL-3,6,6-TRIMETHYL-, ETHYL ESTER", "inchikey": "KTRBAYCZFGTSLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O2/c1-6-11-10(3)8-9-14(4,5)12(11)13(15)16-7-2/h10H,6-9H2,1-5H3", "smiles": "CCOC(=O)C1=C(CC)C(C)CCC1(C)C"}, {"compound_id": 3451225, "pref_name": "1-[3-METHYL-2-(4-CARBOXYPHENYLDIAZENYL)-2H-AZIREN-2-YL]ETHANONE", "inchikey": "UUKCTUAOAIJOSP-CCEZHUSRSA-N", "inchi": "InChI=1S/C12H11N3O3/c1-7-12(13-7,8(2)16)15-14-10-5-3-9(4-6-10)11(17)18/h3-6H,1-2H3,(H,17,18)/b15-14+", "smiles": "CC(=O)C1(N=Nc2ccc(cc2)C(=O)O)N=C1C"}, {"compound_id": 3436428, "pref_name": "1,4-BIS[5-(CARBETHOXY-METHYL)-THIO-4-CYCLOHEXYL-1,2,4-TRIAZOL-3-YL]-BUTANE", "inchikey": "UCKNKQVEHVHHDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H44N6O4S2/c1-3-37-25(35)19-39-27-31-29-23(33(27)21-13-7-5-8-14-21)17-11-12-18-24-30-32-28(40-20-26(36)38-4-2)34(24)22-15-9-6-10-16-22/h21-22H,3-20H2,1-2H3", "smiles": "CCOC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)OCC)n2C3CCCCC3)n1C4CCCCC4"}, {"compound_id": 3432630, "pref_name": "BROMETHALIN", "inchikey": "USMZPYXTVKAYST-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3", "smiles": "CN(c1c(Br)cc(Br)cc1Br)c2c(cc(cc2C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 2318636, "pref_name": "ZOMEPIRAC", "inchikey": "ZXVNMYWKKDOREA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)", "smiles": "Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3206607, "pref_name": "CORYCAVAMINE", "inchikey": "WOLWLEQYUFDNTA-GFCCVEGCSA-N", "inchi": "InChI=1S/C21H21NO5/c1-12-14-3-4-17-21(27-11-24-17)16(14)9-22(2)6-5-13-7-18-19(26-10-25-18)8-15(13)20(12)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3/t12-/m1/s1", "smiles": "C[C@@H]1C2=C(CN(C)CCC3=CC4=C(OCO4)C=C3C1=O)C1=C(OCO1)C=C2"}, {"compound_id": 3242521, "pref_name": "SODIUM 2-HYDROXY-3-MERCAPTOPROPANESULPHONATE", "inchikey": "WBZSEACLCTWMGY-UHFFFAOYSA-M", "inchi": "InChI=1/C3H8O4S2.Na/c4-3(1-8)2-9(5,6)7;/h3-4,8H,1-2H2,(H,5,6,7);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CC(O)CS"}, {"compound_id": 3446773, "pref_name": "N-(3,4-DIMETHOXYBENZYL)BENZAMIDE", "inchikey": "ODSOSJXLGRPHPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO3/c1-19-14-9-8-12(10-15(14)20-2)11-17-16(18)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,17,18)", "smiles": "COc1ccc(CNC(=O)c2ccccc2)cc1OC"}, {"compound_id": 3215727, "pref_name": "BENZENAMINE, N,N-DIETHYL-4-METHYL-", "inchikey": "HKJNHYJTVPWVGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3", "smiles": "CCN(CC)c1ccc(C)cc1"}, {"compound_id": 3445515, "pref_name": "5-CHLORO-3-HYDROXY-2-OXO-3-TRIFLUOROMETHYLINDOLE", "inchikey": "PVEZDIBAGODJCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5ClF3NO2/c10-4-1-2-6-5(3-4)8(16,7(15)14-6)9(11,12)13/h1-3,16H,(H,14,15)", "smiles": "OC1(C(=O)Nc2ccc(Cl)cc12)C(F)(F)F"}, {"compound_id": 3235743, "pref_name": "(2-(AZIDOMETHYL)PHENYL)ACETIC ACID", "inchikey": "KVHOGDSCPNRSLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O2/c10-12-11-6-8-4-2-1-3-7(8)5-9(13)14/h1-4H,5-6H2,(H,13,14)", "smiles": "OC(=O)Cc1c(CN=[N+]=[N-])cccc1"}, {"compound_id": 3435456, "pref_name": "N-(2-(2-((6-CHLOROPYRIDIN-3-YL)METHYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "KMPQNKAYZLQSGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN4O2/c1-13-6-5-7-15(18(13)24-17(26)10-20(2,3)4)19(27)25-23-12-14-8-9-16(21)22-11-14/h5-9,11,23H,10,12H2,1-4H3,(H,24,26)(H,25,27)", "smiles": "Cc1cccc(C(=O)NNCc2ccc(Cl)nc2)c1NC(=O)CC(C)(C)C"}, {"compound_id": 3224492, "pref_name": "BROMOTRIPHENYLMETHANE", "inchikey": "NZHXEWZGTQSYJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15Br/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "BrC(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3194326, "pref_name": "DELPHISINE", "inchikey": "HRNMOJZLZGYPOJ-YUAVMIHHSA-N", "inchi": "InChI=1S/C28H43NO8/c1-7-29-12-26(13-33-4)9-8-19(32)28-17-10-16-18(34-5)11-27(37-15(3)31,20(17)22(16)36-14(2)30)21(25(28)29)23(35-6)24(26)28/h16-25,32H,7-13H2,1-6H3/t16?,17-,18+,19?,20-,21+,22?,23?,24-,25+,26+,27-,28?/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC(=O)C)OC)O)COC"}, {"compound_id": 3248726, "pref_name": "THIOCYANIC ACID, OXYDI-2,1-ETHANEDIYL ESTER", "inchikey": "LWQHJELPBKVFOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2OS2/c7-5-10-3-1-9-2-4-11-6-8/h1-4H2", "smiles": "N#CSCCOCCSC#N"}, {"compound_id": 3211765, "pref_name": "OXAZOLE, 4,5-DIHYDRO-2-(1-METHYLETHENYL)-", "inchikey": "LPIQIQPLUVLISR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO/c1-5(2)6-7-3-4-8-6/h1,3-4H2,2H3", "smiles": "CC(=C)C1=NCCO1"}, {"compound_id": 3194640, "pref_name": "TRANS-A,4-DIMETHYLCYCLOHEXYLMETHYL ACETATE", "inchikey": "GSJZDPJIZODMLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-8-4-6-11(7-5-8)9(2)13-10(3)12/h8-9,11H,4-7H2,1-3H3", "smiles": "CC1CCC(CC1)C(C)OC(C)=O"}, {"compound_id": 3218562, "pref_name": "BIFENTHRIN", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1"}, {"compound_id": 3225721, "pref_name": "3-BENZOYLINDOLE", "inchikey": "ADHQLIGSIQGNBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO/c17-15(11-6-2-1-3-7-11)13-10-16-14-9-5-4-8-12(13)14/h1-10,16H", "smiles": "O=C(c1c[nH]c2c1cccc2)c1ccccc1"}, {"compound_id": 3222579, "pref_name": "BENZYLTRIBUTYLAMMONIUM 4-HYDROXYNAPHTHALENE-1-SULFONATE", "inchikey": "XVJXBJTXFXPQAN-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H34N.C10H8O4S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h10-14H,4-9,15-18H2,1-3H3;1-6,11H,(H,12,13,14)/q+1;/p-1", "smiles": "OC1=CC=C(C2=CC=CC=C12)S(=O)(=O)[O-].C(C1=CC=CC=C1)[N+](CCCC)(CCCC)CCCC"}, {"compound_id": 3215899, "pref_name": "DEOXYPODOPHYLLOTOXIN (ANTHRICIN)", "inchikey": "ZGLXUQQMLLIKAN-SVIJTADQSA-N", "smiles": "COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O"}, {"compound_id": 3204850, "pref_name": "METHYL O-BENZOYLBENZOATE", "inchikey": "NQSMEZJWJJVYOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3", "smiles": "COC(=O)c1c(cccc1)C(=O)c1ccccc1"}, {"compound_id": 3228302, "pref_name": "N-PHENYL-1-(PHENYLMETHYL)-4-PIPERIDINAMINE", "inchikey": "FSXGJIFBTBJMHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2/c1-3-7-16(8-4-1)15-20-13-11-18(12-14-20)19-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2", "smiles": "C(N1CCC(CC1)Nc1ccccc1)c1ccccc1"}, {"compound_id": 3452183, "pref_name": "4-{4-[3-(4-FLUORO-PHENYL)-ACRYLOYL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "NRRZAEOAUGQNAV-VGOFMYFVSA-N", "inchi": "InChI=1S/C24H16FNO3/c25-18-10-5-16(6-11-18)7-14-22(27)17-8-12-19(13-9-17)26-21-15-24(28)29-23-4-2-1-3-20(21)23/h1-15,26H/b14-7+", "smiles": "Fc1ccc(\\C=C\\C(=O)c2ccc(NC3=CC(=O)Oc4ccccc34)cc2)cc1"}, {"compound_id": 3432746, "pref_name": "4-(2'-HYDROXY-5'-METHOXYPHENYL)-6-(4''-FLUOROPHENYL)-2-AMINOPYRIMIDINE ", "inchikey": "MSLRHWMGUIOYGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14FN3O2/c1-23-12-6-7-16(22)13(8-12)15-9-14(20-17(19)21-15)10-2-4-11(18)5-3-10/h2-9,22H,1H3,(H2,19,20,21)", "smiles": "COc1ccc(O)c(c1)c2cc(nc(N)n2)c3ccc(F)cc3"}, {"compound_id": 3428179, "pref_name": "BROUSSOCHALCONE A", "inchikey": "FEALTYYKRMRXTG-QPJJXVBHSA-N", "inchi": "InChI=1S/C20H20O5/c1-12(2)3-6-14-10-15(19(24)11-18(14)23)16(21)7-4-13-5-8-17(22)20(25)9-13/h3-5,7-11,22-25H,6H2,1-2H3/b7-4+", "smiles": "CC(=CCc1cc(C(=O)\\C=C\\c2ccc(O)c(O)c2)c(O)cc1O)C"}, {"compound_id": 3240661, "pref_name": "9-HYDROXY-1,2,5-TRIMETHYL-6H-PYRIDO[4,3-B]CARBAZOLIUM ACETATE", "inchikey": "KJMQVQZANJEECI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N2O.C2H4O2/c1-10-13-6-7-20(3)11(2)14(13)9-16-15-8-12(21)4-5-17(15)19-18(10)16;1-2(3)4/h4-9,21H,1-3H3;1H3,(H,3,4)", "smiles": "O=C([O-])C.OC1=CC=C2NC3=C(C=C4C(C=C[N+](=C4C)C)=C3C)C2=C1"}, {"compound_id": 3222878, "pref_name": "CHLORODODECYLDIMETHYLSILANE", "inchikey": "DLLABNOCKQMTEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H31ClSi/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15/h4-14H2,1-3H3", "smiles": "Cl[Si](C)(C)CCCCCCCCCCCC"}, {"compound_id": 3235305, "pref_name": "4,4'-DIMETHYLBENZIL", "inchikey": "BCWCEHMHCDCJAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3", "smiles": "Cc1ccc(cc1)C(=O)C(=O)c1ccc(C)cc1"}, {"compound_id": 3235823, "pref_name": "PERFLUOROTETRADECANOIC ACID (PFTEDA)", "inchikey": "RUDINRUXCKIXAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43)", "smiles": "O=C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3433825, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL ISOBUTYRATE", "inchikey": "ROHOLXRFTFBLLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrClF3N2O2/c1-9(2)16(25)26-8-24-14(10-3-5-11(19)6-4-10)12(7-23)13(18)15(24)17(20,21)22/h3-6,9H,8H2,1-2H3", "smiles": "CC(C)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3235751, "pref_name": "15-KETO-13,14-DIHYDROPROSTAGLANDIN E2", "inchikey": "CUJMXIQZWPZMNQ-XYYGWQPLSA-N", "inchi": "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1", "smiles": "CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3229086, "pref_name": "MANGANESE OXIDE", "inchikey": "VASIZKWUTCETSD-UHFFFAOYSA-N", "inchi": "InChI=1S/Mn.O", "smiles": "O=[Mn]"}, {"compound_id": 2318877, "pref_name": "CLAMOXYQUIN", "inchikey": "HOFHLRCDGWSLHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClN3O/c1-3-21(4-2)10-6-8-19-12-13-11-15(18)14-7-5-9-20-16(14)17(13)22/h5,7,9,11,19,22H,3-4,6,8,10,12H2,1-2H3", "smiles": "CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O"}, {"compound_id": 3242402, "pref_name": "DIPHOSPHORIC ACID, COPPER (2+) SALT, HYDRATE (1:2:X)", "inchikey": "LGCJAYLNJMMSRO-UHFFFAOYSA-J", "inchi": "InChI=1S/Cu.H4O7P2.H2O/c;1-8(2,3)7-9(4,5)6;/h;(H2,1,2,3)(H2,4,5,6);1H2/p-4", "smiles": "O.[Cu].[O-]P([O-])(=O)OP([O-])([O-])=O"}, {"compound_id": 3427663, "pref_name": "GERANYL GALLATE", "inchikey": "MSJJHLNDRMIKET-KPKJPENVSA-N", "inchi": "InChI=1S/C17H22O5/c1-11(2)5-4-6-12(3)7-8-22-17(21)13-9-14(18)16(20)15(19)10-13/h5,7,9-10,18-20H,4,6,8H2,1-3H3/b12-7+", "smiles": "CC(=CCC\\C(=C\\COC(=O)c1cc(O)c(O)c(O)c1)\\C)C"}, {"compound_id": 3204332, "pref_name": "3,5,7-TRIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-1-BENZOPYRYLIUM CHLORIDE", "inchikey": "NSXZFXQYMMOYKI-UHFFFAOYSA-M", "inchi": "InChI=1/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H", "smiles": "[Cl-].OC=1C=C(O)C=2C=C(O)C(=[O+]C2C1)C=3C=CC(O)=C(OC)C3"}, {"compound_id": 3196115, "pref_name": "ANDROSTERONE", "inchikey": "QGXBDMJGAMFCBF-HLUDHZFRSA-N", "inchi": "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O"}, {"compound_id": 2126901, "pref_name": "HALOFUGINONE HYDROBROMIDE", "inchikey": "SJUWEPZBTXEUMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17BrClN3O3.BrH/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;/h5-6,8,14-15,19,23H,1-4,7H2;1H", "smiles": "Br.O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O"}, {"compound_id": 3218718, "pref_name": "CIS-2-ETHYLCYCLOPROPANEMETHANOL", "inchikey": "BGKKZLRPGJYFIP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O/c1-2-5-3-6(5)4-7/h5-7H,2-4H2,1H3", "smiles": "OCC1CC1CC"}, {"compound_id": 3215689, "pref_name": "5-ISOBENZOFURANCARBOXYLIC ACID, 1,3-DIHYDRO-1,3-DIOXO-, METHYL ESTER", "inchikey": "JWKWYRVXHBOBRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O5/c1-14-8(11)5-2-3-6-7(4-5)10(13)15-9(6)12/h2-4H,1H3", "smiles": "COC(=O)c1cc2c(cc1)C(=O)OC2=O"}, {"compound_id": 3212855, "pref_name": "O-CYMENE", "inchikey": "TYMUFQXLPNZKGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12/c1-7-4-3-5-8(2)6-7/h4-5H,3,6H2,1-2H3", "smiles": "CC1=CCC=C(C)C1"}, {"compound_id": 3197196, "pref_name": "3-(3-METHOXYPHENYL)-2-OXO-2H-CHROMEN-7-YL ACETATE", "inchikey": "YDQUSRUQFABOBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O5/c1-11(19)22-15-7-6-13-9-16(18(20)23-17(13)10-15)12-4-3-5-14(8-12)21-2/h3-10H,1-2H3", "smiles": "COC1=CC=CC(=C1)C1=CC2=C(OC1=O)C=C(OC(C)=O)C=C2"}, {"compound_id": 3451999, "pref_name": "5-(2-PHENYL-1H-INDOL-3-YL)-7-(4-CHLOROPHENYL)PYRIDO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "UWXLECLBFXCFMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18ClN5/c28-18-12-10-16(11-13-18)22-14-20(24-26(29)30-15-31-27(24)33-22)23-19-8-4-5-9-21(19)32-25(23)17-6-2-1-3-7-17/h1-15,32H,(H2,29,30,31,33)", "smiles": "Nc1ncnc2nc(cc(c3c([nH]c4ccccc34)c5ccccc5)c12)c6ccc(Cl)cc6"}, {"compound_id": 3451608, "pref_name": "4-PHENYL-2-[(4-CHLOROBENZYLIDEN)-N-ACETYL-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "YSCGTDOFRHJMOG-RGVLZGJSSA-N", "inchi": "InChI=1S/C18H14ClN3OSe/c1-13(23)22(20-11-14-7-9-16(19)10-8-14)18-21-17(12-24-18)15-5-3-2-4-6-15/h2-12H,1H3/b20-11+", "smiles": "CC(=O)N(\\N=C\\c1ccc(Cl)cc1)C2=NC(=C[Se]2)c3ccccc3"}, {"compound_id": 3427551, "pref_name": "RHAMNETIN", "inchikey": "JGUZGNYPMHHYRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3", "smiles": "COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O"}, {"compound_id": 3431286, "pref_name": "2-(4-HYDROXYBENZYLIDENE)-N-(4-NITROPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "LBXVGCZRBPVBFK-OQLLNIDSSA-N", "inchi": "InChI=1S/C14H12N4O3S/c19-13-7-1-10(2-8-13)9-15-17-14(22)16-11-3-5-12(6-4-11)18(20)21/h1-9,19H,(H2,16,17,22)/b15-9+", "smiles": "Oc1ccc(\\C=N\\NC(=S)Nc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3260458, "pref_name": "TETRAPROPYLENEBENZENESULPHONIC ACID", "inchikey": "FODHIQQNHOPUKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O3S/c1-8-5-12-14(8)13-6-10(3)21-22(19,20)17(13)16-15(12)11(4)18(16)7-9(18)2/h8-11H,5-7H2,1-4H3", "smiles": "CC1Cc2c3C(C)Cc3c4C(C)C5(CC5C)c4c2[S](=O)(=O)O1"}, {"compound_id": 3213831, "pref_name": "ALTERTOXIN-II", "inchikey": "UBVHBTLDPUYTDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O6/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18-19(26-18)17(14)24)20(25)6-5-11(23)13(9)15(8)20/h1-4,16,18-19,21-22,25H,5-6H2", "smiles": "C1CC2(C3C4C(O4)C(=O)C5=C(C=CC(=C35)C6=C2C(=C(C=C6)O)C1=O)O)O"}, {"compound_id": 2122836, "pref_name": "ACETAMINOPHEN", "inchikey": "RZVAJINKPMORJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)", "smiles": "CC(=O)Nc1ccc(O)cc1"}, {"compound_id": 3253354, "pref_name": "(3\u00c3\u0178,4A,16A)-3,16-DIHYDROXY-23-OXOOLEAN-12-EN-28-OIC ACID", "inchikey": "MQUFAARYGOUYEV-UAWZMHPWSA-N", "inchi": "InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1", "smiles": "CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3214224, "pref_name": "1,5-DIDEOXY-1,5-IMINOGALACTITOL", 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"CC1(C)OC2(C)CCC1C(=O)C2"}, {"compound_id": 3226107, "pref_name": "1-HYDROXY-4-[[[4-HYDROXY-3-(2-PYRIDYLAZO)NAPHTHYL]SULPHONYL]AMINO]-N,N-DIOCTADECYLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "VQRXLQGLCHLMFH-UHFFFAOYSA-N", "inchi": "InChI=1/C62H91N5O5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-47-67(48-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)62(70)55-49-56(51-41-33-35-43-53(51)60(55)68)66-73(71,72)58-50-57(64-65-59-45-37-38-46-63-59)61(69)54-44-36-34-42-52(54)58/h33-38,41-46,49-50,66,68-69H,3-32,39-40,47-48H2,1-2H3", "smiles": "O=C(C=1C=C(NS(=O)(=O)C2=CC(N=NC3=NC=CC=C3)=C(O)C=4C=CC=CC42)C=5C=CC=CC5C1O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3236521, "pref_name": "4-(4-{4-[4-({2-(2,4-DICHLOROPHENYL)-2-[(1H-1,2,4-TRIAZOL-1-YL)METHYL]-1,3-DIOXOLAN-4-YL}METHOXY)PHENYL]PIPERAZIN-1-YL}PHENYL)-2-(3-HYDROXYBUTAN-2-YL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE (HYDROXY ITRACONAZOL)E", "inchikey": "ISJVOEOJQLKSJU-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C25H29N3O/c1-14-8-10-15(11-9-14)20-21-18(12-25(2,3)13-19(21)29)28-24-22(20)23(26)16-6-4-5-7-17(16)27-24/h8-11,20H,4-7,12-13H2,1-3H3,(H3,26,27,28)/t20-/m0/s1", "smiles": "Cc1ccc(cc1)[C@H]2C3=C(CC(C)(C)CC3=O)Nc4nc5CCCCc5c(N)c24"}, {"compound_id": 3238627, "pref_name": "1,3-DIOXOLANE, 2-(2-PHENYLETHYL)-", "inchikey": "LEBHHJDUAJKLKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-5,11H,6-9H2", "smiles": "C(Cc1ccccc1)C1OCCO1"}, {"compound_id": 3198000, "pref_name": "HYDROXYMETHYLCYCLODODECANE", "inchikey": "JQYWAZNRRQRPNN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O/c14-12-13-10-8-6-4-2-1-3-5-7-9-11-13/h13-14H,1-12H2", "smiles": "OCC1CCCCCCCCCCC1"}, {"compound_id": 3201928, "pref_name": "1-CINNAMYLPIPERAZINE", "inchikey": "WGEIOMTZIIOUMA-QPJJXVBHSA-N", "inchi": "InChI=1/C13H18N2/c1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15/h1-7,14H,8-12H2", "smiles": "C=1C=CC(=CC1)C=CCN2CCNCC2"}, {"compound_id": 3246037, "pref_name": "QUINEZAMIDE", "inchikey": 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"OFLRJMBSWDXSPG-UHFFFAOYSA-N", "inchi": "InChI=1/C8F4N2/c9-5-3(1-13)4(2-14)6(10)8(12)7(5)11", "smiles": "N#CC=1C(F)=C(F)C(F)=C(F)C1C#N"}, {"compound_id": 3221810, "pref_name": "1-(2-(2-HYDROXYETHOXY)ETHYL)PIPERAZINE", "inchikey": "FLNQAPQQAZVRDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2O2/c11-6-8-12-7-5-10-3-1-9-2-4-10/h9,11H,1-8H2", "smiles": "OCCOCCN1CCNCC1"}, {"compound_id": 3240961, "pref_name": "DECYLDIMETHYLAMINE", "inchikey": "YWWNNLPSZSEZNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27N/c1-4-5-6-7-8-9-10-11-12-13(2)3/h4-12H2,1-3H3", "smiles": "CCCCCCCCCCN(C)C"}, {"compound_id": 3200183, "pref_name": "3-[(2-CYCLOPENTYL-2-HYDROXY-2-PHENYLACETYL)OXY]-1,1-DIMETHYLPYRROLIDINIUM", "inchikey": "ANGKOCUUWGHLCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1", "smiles": "C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)c1ccccc1"}, {"compound_id": 3195436, "pref_name": "3-BROMO-4-FLUOROBENZOIC ACID", "inchikey": "ONELILMJNOWXSA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4BrFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)", "smiles": "O=C(O)C1=CC=C(F)C(Br)=C1"}, {"compound_id": 3436161, "pref_name": "2-(4-CHLOROPHENYL)-6-((DIETHYLAMINO)METHYL)-4H-CHROMEN-4-ONE", "inchikey": "BTVZSJOTDUDSCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClNO2/c1-3-22(4-2)13-14-5-10-19-17(11-14)18(23)12-20(24-19)15-6-8-16(21)9-7-15/h5-12H,3-4,13H2,1-2H3", "smiles": "CCN(CC)Cc1ccc2OC(=CC(=O)c2c1)c3ccc(Cl)cc3"}, {"compound_id": 3455368, "pref_name": "2,6-DIFLUORO-N-(2-FLUORO-4-(1,1,2,2-TETRAFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "GVZJREJDEFGRQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9F7N2O4S/c17-8-2-1-3-9(18)12(8)13(26)25-15(27)24-11-5-4-7(6-10(11)19)30(28,29)16(22,23)14(20)21/h1-6,14H,(H2,24,25,26,27)", "smiles": "FC(F)C(F)(F)S(=O)(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1"}, {"compound_id": 3198020, "pref_name": "BENZYLDIMETHYLUNDECYLAMMONIUM CHLORIDE", "inchikey": "KDVOJISTAOBJDJ-UHFFFAOYSA-M", "inchi": "InChI=1/C20H36N.ClH/c1-4-5-6-7-8-9-10-11-15-18-21(2,3)19-20-16-13-12-14-17-20;/h12-14,16-17H,4-11,15,18-19H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCCCCC"}, {"compound_id": 2125624, "pref_name": "ZINC ACETATE", "inchikey": "DJWUNCQRNNEAKC-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.Zn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2", "smiles": "CC(=O)[O-].CC(=O)[O-].[Zn+2]"}, {"compound_id": 3259197, "pref_name": "1-METHYLPYRROLIDIN-3-OL", "inchikey": "FLVFPAIGVBQGET-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11NO/c1-6-3-2-5(7)4-6/h5,7H,2-4H2,1H3", "smiles": "OC1CN(C)CC1"}, {"compound_id": 3450919, "pref_name": "3-METHYL-5-(3-PYRIDYL)-1,2,4-THIADIAZOLE", "inchikey": "PLRFDKKPAQZTFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3S/c1-6-10-8(12-11-6)7-3-2-4-9-5-7/h2-5H,1H3", "smiles": "Cc1nsc(n1)c2cccnc2"}, {"compound_id": 3237273, "pref_name": "AMISULPRIDE-MET 16 -383", "inchikey": "GQFXCPMUGBNELU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O5S/c1-3-26(23,24)16-9-13(15(25-2)10-14(16)18)17(22)19-11-12-5-4-6-20(12)7-8-21/h8-10,12H,3-7,11,18H2,1-2H3,(H,19,22)", "smiles": "S(=O)(c1c(N)cc(OC)c(C(NCC2N(CC=O)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3256062, "pref_name": "SODIUM 4-[4-[[3-METHYL-4-[[(P-TOLYL)SULPHONYL]OXY]PHENYL]AZO]ANILINO]BENZENESULPHONATE", "inchikey": "QPHLPODATIAFML-UHFFFAOYSA-M", "inchi": "InChI=1/C26H23N3O6S2.Na/c1-18-3-12-25(13-4-18)37(33,34)35-26-16-11-23(17-19(26)2)29-28-22-7-5-20(6-8-22)27-21-9-14-24(15-10-21)36(30,31)32;/h3-17,27H,1-2H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=CC=C(N=NC3=CC=C(OS(=O)(=O)C4=CC=C(C=C4)C)C(=C3)C)C=C2"}, {"compound_id": 3234774, "pref_name": "2,2'-BINAPHTHYL-1,1'-DIOL", "inchikey": "AGUJUBACOOIWDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O2/c21-19-15-7-3-1-5-13(15)9-11-17(19)18-12-10-14-6-2-4-8-16(14)20(18)22/h1-12,21-22H", "smiles": "Oc1c(ccc2ccccc12)c1c(O)c2c(cccc2)cc1"}, {"compound_id": 3240308, "pref_name": "IBUPROFENOL ACETATE", "inchikey": "GHSPRSYYTJESSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-11(2)9-14-5-7-15(8-6-14)12(3)10-17-13(4)16/h5-8,11-12H,9-10H2,1-4H3", "smiles": "CC(C)Cc1ccc(cc1)C(C)COC(C)=O"}, {"compound_id": 2318843, "pref_name": "CLOMACRAN PHOSPHATE", "inchikey": "SKKDWRIEPIZVOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN2.H3O4P/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18;1-5(2,3)4/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3;(H3,1,2,3,4)", "smiles": "CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21.O=P(O)(O)O"}, {"compound_id": 3216248, "pref_name": "SENECIVERNINE N-OXIDE", "inchikey": "GDDNFNQRHNCJAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3", "smiles": "CC1C(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C1=C)[O-])(C)O)C"}, {"compound_id": 3429130, "pref_name": "3-{1-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-1H-INDOL-3-YL}-4-PHENYLAMINO-PYRROLE-2,5-DIONE ", "inchikey": "LSIQMRZYPCMSMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N5O2/c1-29-14-16-30(17-15-29)12-7-13-31-18-21(20-10-5-6-11-22(20)31)23-24(26(33)28-25(23)32)27-19-8-3-2-4-9-19/h2-6,8-11,18H,7,12-17H2,1H3,(H2,27,28,32,33)", "smiles": "CN1CCN(CCCn2cc(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc25)CC1"}, {"compound_id": 3232701, "pref_name": "N-[1-METHYL-2-[3-(TRIFLUOROMETHYL)PHENYL]ETHYL]-2-(4-NITROPHENOXY)ACETAMIDE", "inchikey": "VYKWCDLIIVCPPL-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17F3N2O4/c1-12(9-13-3-2-4-14(10-13)18(19,20)21)22-17(24)11-27-16-7-5-15(6-8-16)23(25)26/h2-8,10,12H,9,11H2,1H3,(H,22,24)", "smiles": "O=C(NC(C)CC1=CC=CC(=C1)C(F)(F)F)COC2=CC=C(C=C2)[N+](=O)[O-]"}, {"compound_id": 3195903, "pref_name": "3-(DIMETHYLAMINO)-3'-METHOXYPROPIOPHENONE", "inchikey": "PQEWAERVBUCIQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-13(2)8-7-12(14)10-5-4-6-11(9-10)15-3/h4-6,9H,7-8H2,1-3H3", "smiles": "COc1cccc(c1)C(=O)CCN(C)C"}, {"compound_id": 3216199, "pref_name": "9-BROMOPHENANTHRENE", "inchikey": "RSQXKVWKJVUZDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Br/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H", "smiles": "Brc1c2ccccc2c2ccccc2c1"}, {"compound_id": 3427323, "pref_name": "CYMOXANIL", "inchikey": "XERJKGMBORTKEO-VZUCSPMQSA-N", "inchi": "InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+", "smiles": "CCNC(=O)NC(=O)\\C(=N\\OC)\\C#N"}, {"compound_id": 3439726, "pref_name": "3-(2-((PIPERIDIN-1-YL)METHYLAMINO)-6-(2-METHOXYPHENYL)PYRIMIDIN-4-YL)-6-BROMO-2H-CHROMEN-2-ONE", "inchikey": "BOQDTJCHRHMKME-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25BrN4O3/c1-33-24-8-4-3-7-19(24)21-15-22(30-26(29-21)28-16-31-11-5-2-6-12-31)20-14-17-13-18(27)9-10-23(17)34-25(20)32/h3-4,7-10,13-15H,2,5-6,11-12,16H2,1H3,(H,28,29,30)", "smiles": "COc1ccccc1c2cc(nc(NCN3CCCCC3)n2)C4=Cc5cc(Br)ccc5OC4=O"}, {"compound_id": 3256712, "pref_name": "4,5-DITETRADECYLPYROCATECHOL", "inchikey": "OMODHVXQNAUNEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H62O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-29-33(35)34(36)30-32(31)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,35-36H,3-28H2,1-2H3", "smiles": "CCCCCCCCCCCCCCc1cc(O)c(O)cc1CCCCCCCCCCCCCC"}, {"compound_id": 3203259, "pref_name": "3-(3-AMINO-3-OXOPROPYL)-2-[[4-(DIETHYLAMINO)PHENYL]AZO]-6-ETHOXYBENZOTHIAZOLIUM CHLORIDE", "inchikey": "POELEEGOWIJNBI-UHFFFAOYSA-N", "inchi": "InChI=1/C22H27N5O2S.ClH/c1-4-26(5-2)17-9-7-16(8-10-17)24-25-22-27(14-13-21(23)28)19-12-11-18(29-6-3)15-20(19)30-22;/h7-12,15H,4-6,13-14H2,1-3H3,(H-,23,28);1H", "smiles": "[Cl-].O=C(N)CC[N+]1=C(N=NC2=CC=C(C=C2)N(CC)CC)SC=3C=C(OCC)C=CC31"}, {"compound_id": 3216344, "pref_name": "1,2-DIBROMO-1-FLUOROETHANE", "inchikey": "MZYSDQJCGXPRJB-UHFFFAOYSA-N", "inchi": "InChI=1/C2H3Br2F/c3-1-2(4)5/h2H,1H2", "smiles": "FC(Br)CBr"}, {"compound_id": 3194305, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-4-[(4-METHYL-2-NITROPHENYL)AZO]-N-(2-METHYLPHENYL)-", "inchikey": "ZULWYEUQOYBFOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4O4/c1-15-11-12-21(22(13-15)29(32)33)27-28-23-18-9-5-4-8-17(18)14-19(24(23)30)25(31)26-20-10-6-3-7-16(20)2/h3-14,27H,1-2H3,(H,26,31)/b28-23-", "smiles": "Cc1cc(c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)Nc2ccccc2C)cc1)[N+](=O)[O-]"}, {"compound_id": 3251429, "pref_name": "DISODIUM 3-HYDROXY-4-[[1-(SULPHONATOMETHYL)-2-NAPHTHYL]AZO]-2-NAPHTHOATE", "inchikey": "JQERKGKQAHAPTJ-UHFFFAOYSA-L", "inchi": "InChI=1/C22H16N2O6S.2Na/c25-21-17(22(26)27)11-14-6-2-4-8-16(14)20(21)24-23-19-10-9-13-5-1-3-7-15(13)18(19)12-31(28,29)30;;/h1-11,25H,12H2,(H,26,27)(H,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)Cc3c4ccccc4ccc3N=Nc1c2ccccc2cc(C([O-])=O)c1O"}, {"compound_id": 3193447, "pref_name": "2-HYDROXYETHYL CARBAMATE", "inchikey": "BTDQXGUEVVTAMD-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7NO3/c4-3(6)7-2-1-5/h5H,1-2H2,(H2,4,6)", "smiles": "O=C(OCCO)N"}, {"compound_id": 3430829, "pref_name": "VERATRAMINE", "inchikey": "MALFODICFSIXPO-KFKQDBFTSA-N", "inchi": "InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1", "smiles": "C[C@H]([C@@H]1NC[C@@H](C)C[C@H]1O)c2ccc3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4Cc3c2C"}, {"compound_id": 3238455, "pref_name": "5-CHLORO-1H-BENZIMIDAZOLE", "inchikey": "NKLOLMQJDLMZRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)", "smiles": "Clc1cc2c(cc1)nc[nH]2"}, {"compound_id": 3238523, "pref_name": "CALCIUM BIS[2-[(2-HYDROXYNAPHTHYL)AZO]NAPHTHALENESULPHONATE]", "inchikey": "UETSCOQSVNUXDH-UHFFFAOYSA-L", "inchi": "InChI=1S/2C20H14N2O4S.Ca/c2*23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h2*1-12,23H,(H,24,25,26);/q;;+2/p-2", "smiles": "[Ca++].OC1=C(N=NC2=C(C3=C(C=CC=C3)C=C2)S([O-])(=O)=O)C2=C(C=CC=C2)C=C1.OC1=C(N=NC2=C(C3=C(C=CC=C3)C=C2)S([O-])(=O)=O)C2=C(C=CC=C2)C=C1"}, {"compound_id": 3209119, "pref_name": "METHYL 3-TRIMETHYLSILYLOXYBUTA-1,3-DIEN-1-YL ETHER", "inchikey": "SHALBPKEGDBVKK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2Si/c1-8(6-7-9-2)10-11(3,4)5/h6-7H,1H2,2-5H3", "smiles": "O(C=CC(O[Si](C)(C)C)=C)C"}, {"compound_id": 3437417, "pref_name": "2-(3-CHLOROPHENYLIMINO)-5-(2-CHLOROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "IUSZSAPZISEQAI-ZSOIEALJSA-N", "inchi": "InChI=1S/C16H10Cl2N2OS/c17-11-5-3-6-12(9-11)19-16-20-15(21)14(22-16)8-10-4-1-2-7-13(10)18/h1-9H,(H,19,20,21)/b14-8-", "smiles": "Clc1cccc(c1)\\N=C\\2/NC(=O)\\C(=C\\c3ccccc3Cl)\\S2"}, {"compound_id": 3460836, "pref_name": "11-{3-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYLAMINO]PROPYL}AMINO-1,2,3,4,7,8,9,1'-OCTAHYDRO[1]BENZOTHIENO[2,3-B]QUINOLINE", "inchikey": "TYCXILOPPGHNJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32N4O2S/c33-27-18-8-1-2-9-19(18)28(34)32(27)17-16-29-14-7-15-30-25-20-10-3-5-12-22(20)31-26-24(25)21-11-4-6-13-23(21)35-26/h1-2,8-9,29H,3-7,10-17H2,(H,30,31)", "smiles": "O=C1N(CCNCCCNc2c3CCCCc3nc4sc5CCCCc5c24)C(=O)c6ccccc16"}, {"compound_id": 2128461, "pref_name": "TIBOLONE", "inchikey": "WZDGZWOAQTVYBX-XOINTXKNSA-N", "inchi": "InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C"}, {"compound_id": 3457712, "pref_name": "N-(3-BROMOPHENYL)-4-(CYCLOHEXYLMETHOXY)PYRIMIDIN-2-AMINE", "inchikey": "GEOBJBMKIBCZBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20BrN3O/c18-14-7-4-8-15(11-14)20-17-19-10-9-16(21-17)22-12-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6,12H2,(H,19,20,21)", "smiles": "Brc1cccc(Nc2nccc(OCC3CCCCC3)n2)c1"}, {"compound_id": 3449837, "pref_name": "(S)-1-(4-PENTYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "VZPDHNBUHCJZIS-INIZCTEOSA-N", "inchi": "InChI=1S/C20H26N2O/c1-3-4-6-9-17-12-14-19(15-13-17)22-20(23)21-16(2)18-10-7-5-8-11-18/h5,7-8,10-16H,3-4,6,9H2,1-2H3,(H2,21,22,23)/t16-/m0/s1", "smiles": "CCCCCc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1"}, {"compound_id": 3234797, "pref_name": "2,5-BIS(2,2,2-TRIFLUOROETHOXY)BENZOHYDRAZIDE", "inchikey": "WJYCMPVGQTYGSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10F6N2O3/c12-10(13,14)4-21-6-1-2-8(22-5-11(15,16)17)7(3-6)9(20)19-18/h1-3H,4-5,18H2,(H,19,20)", "smiles": "C1=CC(=C(C=C1OCC(F)(F)F)C(=O)NN)OCC(F)(F)F"}, {"compound_id": 3208906, "pref_name": "N-ISOPROPYL-2,3-DIMETHYL-2-(1-METHYLPROPYL)VALERAMIDE", "inchikey": "TUZDHGXGZZMZQV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H29NO/c1-8-11(5)14(7,12(6)9-2)13(16)15-10(3)4/h10-12H,8-9H2,1-7H3,(H,15,16)", "smiles": "O=C(NC(C)C)C(C)(C(C)CC)C(C)CC"}, {"compound_id": 3243422, "pref_name": "TRIIODOACETALDEHYDE", "inchikey": "SNWLPURUNKWTPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HI3O/c3-2(4,5)1-6/h1H", "smiles": "IC(I)(I)C=O"}, {"compound_id": 3243639, "pref_name": "[R-[R*,R*-(E)]]-3,7,11,15-TETRAMETHYLHEXADEC-2-ENYL PALMITATE", "inchikey": "JDFCEOMVLWWUMP-UHFFFAOYSA-N", "inchi": "InChI=1/C36H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36(37)38-31-30-35(6)28-22-27-34(5)26-21-25-33(4)24-20-23-32(2)3/h30,32-34H,7-29,31H2,1-6H3", "smiles": "O=C(OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)CCCCCCCCCCCCCCC"}, {"compound_id": 3211197, "pref_name": "DETRALFATE", "inchikey": "MJBAKMXCLOFQBX-NCFXGAEVSA-N", "inchi": "InChI=1S/C12H22O25S5/c1-3-5(13)7(34-39(18,19)20)10(37-42(27,28)29)12(31-3)30-2-4-6(33-38(15,16)17)8(35-40(21,22)23)9(11(14)32-4)36-41(24,25)26/h3-14H,2H2,1H3,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1", "smiles": "C[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]2O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O"}, {"compound_id": 3195466, "pref_name": "(CARBOXYMETHYL)DIMETHYL-3-[(1-OXOOCTYL)AMINO]PROPYLAMMONIUM HYDROXIDE", "inchikey": "NYRZVNFMNOUXFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30N2O3.H2O/c1-4-5-6-7-8-10-14(18)16-11-9-12-17(2,3)13-15(19)20;/h4-13H2,1-3H3,(H-,16,18,19,20);1H2", "smiles": "[OH-].O=C(O)C[N+](C)(C)CCCNC(=O)CCCCCCC"}, {"compound_id": 3212607, "pref_name": "HEX-3-ENYL ACETATE", "inchikey": "NPFVOOAXDOBMCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3", "smiles": "CCC=CCCOC(C)=O"}, {"compound_id": 3432134, "pref_name": "SID26661121 ", "inchikey": "UASSYBWFSLNNAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O3S/c1-17(2)13-14-25-23(28)21-20(16-31-19-11-7-4-8-12-19)27-30-22(21)24(29)26-15-18-9-5-3-6-10-18/h3-12,17H,13-16H2,1-2H3,(H,25,28)(H,26,29)", "smiles": "CC(C)CCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3192903, "pref_name": "DICHLORMID", "inchikey": "YRMLFORXOOIJDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2", "smiles": "C=CCN(CC=C)C(=O)C(Cl)Cl"}, {"compound_id": 3261208, "pref_name": "TRISODIUM 7-HYDROXY-8-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "ZNXMGWRYOUZDLV-UHFFFAOYSA-K", "inchi": "InChI=1/C16H12N2O10S3.3Na/c19-13-6-1-9-7-12(30(23,24)25)8-14(31(26,27)28)15(9)16(13)18-17-10-2-4-11(5-3-10)29(20,21)22;;;/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C(O)=CC=C3C=C(C=C(C32)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1"}, {"compound_id": 3256922, "pref_name": "3A,4,5,6,7,7A-HEXAHYDRO-1H-4,7-METHANOINDEN-5-YL 2,2-DIMETHYLPROPANOATE", "inchikey": "SARNDXMIYRKJOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-15(2,3)14(16)17-13-8-9-7-12(13)11-6-4-5-10(9)11/h4,6,9-13H,5,7-8H2,1-3H3", "smiles": "CC(C)(C)C(=O)OC1CC2CC1C3C=CCC23"}, {"compound_id": 3245032, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 5 EO", "inchikey": "XGPLNBNGRRUJPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H64O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-36-21-23-38-25-27-40-28-26-39-24-22-37-20-18-32(35)41-30-31(34)29-33/h31,33-34H,2-30H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3442519, "pref_name": "N1-(((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)METHYL)-N7-(((5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)METHYL)HEPTANE-1,7-DIAMINE", "inchikey": "GWOKPLIRIZBPPP-DVBOQOGMSA-N", "inchi": "InChI=1S/C37H54N2O8/c1-36(2)44-32-30(40-24-26-16-10-8-11-17-26)28(42-34(32)46-36)22-38-20-14-6-5-7-15-21-39-23-29-31(41-25-27-18-12-9-13-19-27)33-35(43-29)47-37(3,4)45-33/h8-13,16-19,28-35,38-39H,5-7,14-15,20-25H2,1-4H3/t28-,29+,30+,31-,32-,33+,34-,35+", "smiles": "CC1(C)O[C@@H]2O[C@@H](CNCCCCCCCNC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc5ccccc5)[C@@H](OCc6ccccc6)[C@@H]2O1"}, {"compound_id": 3442366, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(2,6-DICHLOROPHENOXY)ACETATE", "inchikey": "OKLIGBPTERYGJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Cl2O6P/c1-8(21(16,17-2)18-3)20-11(15)7-19-12-9(13)5-4-6-10(12)14/h4-6,8H,7H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1c(Cl)cccc1Cl"}, {"compound_id": 3197387, "pref_name": "FLUORANTHENE", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H", "smiles": "c(c(ccc1)ccc2)(c1c(c3ccc4)c4)c23"}, {"compound_id": 3217074, "pref_name": "HEXADECANOIC ACID, 2-SULFO-, 1-METHYL ESTER, SODIUM SALT", "inchikey": "XEVUSLSXCKSWNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(24(20,21)22)18(19)23-4-2/h17H,3-16H2,1-2H3,(H,20,21,22)", "smiles": "[Na+].CCCCCCCCCCCCCCC(C(=O)OCC)[S]([O-])(=O)=O"}, {"compound_id": 3444052, "pref_name": "3BETA,20BETA-DIHYDROXY-16ALPHA-[2(2-HYDROXYETHOXY)-ETHOXY]-PREGN-5-EN", "inchikey": "MVBPJOVVSQJJEM-PKMWNNFBSA-N", "inchi": "InChI=1S/C25H42O5/c1-16(27)23-22(30-13-12-29-11-10-26)15-21-19-5-4-17-14-18(28)6-8-24(17,2)20(19)7-9-25(21,23)3/h4,16,18-23,26-28H,5-15H2,1-3H3/t16-,18-,19+,20-,21-,22+,23-,24-,25-/m0/s1", "smiles": "C[C@H](O)[C@H]1[C@@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OCCOCCO"}, {"compound_id": 3238977, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 4-[(4-CHLORO-3-SULFOPHENYL)AZO]-3-HYDROXY-", "inchikey": "RVFIOAXBXFMIQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClN2O6S/c18-13-6-5-10(8-14(13)27(24,25)26)19-20-15-11-4-2-1-3-9(11)7-12(16(15)21)17(22)23/h1-8,19H,(H,22,23)(H,24,25,26)/b20-15-", "smiles": "OC(=O)C1=Cc2ccccc2/C(=N/Nc2cc(c(Cl)cc2)S(=O)(=O)O)/C1=O"}, {"compound_id": 3452356, "pref_name": "4-((3-PHENYLALLYLIDENE)AMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "WQSPFWHHVYLSNQ-LRFQPHQISA-N", "inchi": "InChI=1S/C19H13NO2/c21-18-13-17(15-10-4-5-11-16(15)19(18)22)20-12-6-9-14-7-2-1-3-8-14/h1-13H/b9-6+,20-12-", "smiles": "O=C1C=C(\\N=C/C=C/c2ccccc2)c3ccccc3C1=O"}, {"compound_id": 3449739, "pref_name": "2-(4-BENZYLPHENOXY)ACETALDEHYDE O-ISOBUTYL OXIME", "inchikey": "NQVXWWYNKZAFSJ-UDWIEESQSA-N", "inchi": "InChI=1S/C19H23NO2/c1-16(2)15-22-20-12-13-21-19-10-8-18(9-11-19)14-17-6-4-3-5-7-17/h3-12,16H,13-15H2,1-2H3/b20-12+", "smiles": "CC(C)CO\\N=C\\COc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3251665, "pref_name": "GLYCINE, N,N'-(1,2-DITHIOXO-1,2-ETHANEDIYL)BIS-", "inchikey": "LJIPVCWBVLYNOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O4S2/c9-3(10)1-7-5(13)6(14)8-2-4(11)12/h1-2H2,(H,7,13)(H,8,14)(H,9,10)(H,11,12)", "smiles": "OC(=O)CNC(=S)C(=S)NCC(=O)O"}, {"compound_id": 3431130, "pref_name": "2-(5-((6-NITRO-4-OXO-4H-CHROMEN-3-YL)METHYLENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETIC ACID ", "inchikey": "DKOMYYMPAHVEPN-QDEBKDIKSA-N", "inchi": "InChI=1S/C15H8N2O8S/c18-12(19)5-16-14(21)11(26-15(16)22)3-7-6-25-10-2-1-8(17(23)24)4-9(10)13(7)20/h1-4,6H,5H2,(H,18,19)/b11-3+", "smiles": "OC(=O)CN1C(=O)S\\C(=C\\C2=COc3ccc(cc3C2=O)[N+](=O)[O-])\\C1=O"}, {"compound_id": 3437151, "pref_name": "(E)-N-(2-HYDROXYETHYL)-3-(3-METHOXYPHENYL)ACRYLAMIDE", "inchikey": "JKCCSBVTOTWJIP-AATRIKPKSA-N", "inchi": "InChI=1S/C12H15NO3/c1-16-11-4-2-3-10(9-11)5-6-12(15)13-7-8-14/h2-6,9,14H,7-8H2,1H3,(H,13,15)/b6-5+", "smiles": "COc1cccc(\\C=C\\C(=O)NCCO)c1"}, {"compound_id": 3441182, "pref_name": "METHYL 2-HYDROXY-5-METHOXYBENZOATE", "inchikey": "DFNBGZODMHWKKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5,10H,1-2H3", "smiles": "COC(=O)c1cc(OC)ccc1O"}, {"compound_id": 3434806, "pref_name": "6-HYDROXY-2H-PYRAN-3-CARBALDEHYDE", "inchikey": "JZUPMPDVUCXPPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c7-3-5-1-2-6(8)9-4-5/h1-3,8H,4H2", "smiles": "OC1=CC=C(CO1)C=O"}, {"compound_id": 3434734, "pref_name": "METHYL 4-(2-METHYLBUT-3-YN-2-YLOXY)BENZOATE", "inchikey": "BBRYCTNWHJLNDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3/c1-5-13(2,3)16-11-8-6-10(7-9-11)12(14)15-4/h1,6-9H,2-4H3", "smiles": "COC(=O)c1ccc(OC(C)(C)C#C)cc1"}, {"compound_id": 3206221, "pref_name": "TRIHEPTYL BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "SYKYENWAGZGAFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H48O6/c1-4-7-10-13-16-21-34-28(31)25-19-20-26(29(32)35-22-17-14-11-8-5-2)27(24-25)30(33)36-23-18-15-12-9-6-3/h19-20,24H,4-18,21-23H2,1-3H3", "smiles": "CCCCCCCOC(=O)c1cc(C(=O)OCCCCCCC)c(cc1)C(=O)OCCCCCCC"}, {"compound_id": 3210877, "pref_name": "3,4-DIHYDROCOUMARIN", "inchikey": "VMUXSMXIQBNMGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2", "smiles": "O=C1CCc2c(O1)cccc2"}, {"compound_id": 3444141, "pref_name": "(4S,5S,6S)-2-(HYDROXYMETHYL)-6-((4-(PROP-1-EN-2-YL)CYCLOHEXYL)METHOXY)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL", "inchikey": "MONAHUOUARCHLM-UVHOQPMWSA-N", "inchi": "InChI=1S/C16H28O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h10-20H,1,3-8H2,2H3/t10?,11-,12?,13?,14-,15-,16-/m0/s1", "smiles": "CC(=C)C1CCC(CO[C@H]2OC(CO)C(O)[C@H](O)[C@@H]2O)CC1"}, {"compound_id": 3208520, "pref_name": "BUTYL 2-CHLOROPROPIONATE", "inchikey": "KATNUXHENWPMQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13ClO2/c1-3-4-5-10-7(9)6(2)8/h6H,3-5H2,1-2H3", "smiles": "O=C(OCCCC)C(Cl)C"}, {"compound_id": 3454726, "pref_name": "2-(BUTYL(METHYL)AMINO)-5,5-DIMETHYLTHIAZOL-4(5H)-ONE", "inchikey": "BZKHPNUVNGITOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2OS/c1-5-6-7-12(4)9-11-8(13)10(2,3)14-9/h5-7H2,1-4H3", "smiles": "CCCCN(C)C1=NC(=O)C(C)(C)S1"}, {"compound_id": 3251696, "pref_name": "8-HYDROXYGUANINE", "inchikey": "CLGFIVUFZRGQRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)", "smiles": "Nc1nc(=O)c2c([nH]c(=O)[nH]2)[nH]1"}, {"compound_id": 3229033, "pref_name": "BENZENEACETIC ACID, PROPYL ESTER", "inchikey": "GXXFZZLGPFNITM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "smiles": "CCCOC(=O)Cc1ccccc1"}, {"compound_id": 3197292, "pref_name": "BIS(2-ETHYLHEXYL) 4-(ISOPROPYL)-5-METHYLPHTHALATE", "inchikey": "QBKDKZSFNDEINP-UHFFFAOYSA-N", "inchi": "InChI=1/C28H46O4/c1-8-12-14-22(10-3)18-31-27(29)25-16-21(7)24(20(5)6)17-26(25)28(30)32-19-23(11-4)15-13-9-2/h16-17,20,22-23H,8-15,18-19H2,1-7H3", "smiles": "O=C(OCC(CC)CCCC)C=1C=C(C(=CC1C(=O)OCC(CC)CCCC)C(C)C)C"}, {"compound_id": 3434920, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[3-METHOXY-5-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "CEVJYDJCSJUVJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F3IN2O3S/c1-20(2,11-31-4)27-19(29)17-15(6-5-7-16(17)25)18(28)26-13-8-12(21(22,23)24)9-14(10-13)30-3/h5-10H,11H2,1-4H3,(H,26,28)(H,27,29)", "smiles": "COc1cc(NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CSC)cc(c1)C(F)(F)F"}, {"compound_id": 3213909, "pref_name": "AZACLORZINE", "inchikey": "ZQTOZLYOIRKCPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3OS/c23-16-7-8-21-19(14-16)26(18-5-1-2-6-20(18)28-21)22(27)9-11-24-12-13-25-10-3-4-17(25)15-24/h1-2,5-8,14,17H,3-4,9-13,15H2", "smiles": "Clc1ccc2Sc3ccccc3N(C(=O)CCN4CCN5CCCC5C4)c2c1"}, {"compound_id": 2125958, "pref_name": "BERAPROST", "inchikey": "CTPOHARTNNSRSR-APJZLKAGSA-N", "inchi": "InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15?,17-,19+,20+,21-,23-/m0/s1", "smiles": "CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O"}, {"compound_id": 3243587, "pref_name": "TETRAHYDRO-2,2,6-TRIMETHYL-2H-PYRAN", "inchikey": "PNKOSUMBMGVBPO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-7-5-4-6-8(2,3)9-7/h7H,4-6H2,1-3H3", "smiles": "O1C(C)CCCC1(C)C"}, {"compound_id": 3448532, "pref_name": "3,4-BIS(BROMOMETHYL)FURAN-2,5-DIONE", "inchikey": "AXFDZFNHWXMGNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br2O3/c7-1-3-4(2-8)6(10)11-5(3)9/h1-2H2", "smiles": "BrCC1=C(CBr)C(=O)OC1=O"}, {"compound_id": 3448665, "pref_name": "S-[6-(DIETHOXY-THIOPHOSPHORYLSULFANYLMETHYL)-PYRIDIN-2-YLMETHYL]-O,O'-DIETHYL PHOSPHORODITHIOATE", "inchikey": "RMYLUVWFLAZSNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H27NO4P2S4/c1-5-17-21(23,18-6-2)25-12-14-10-9-11-15(16-14)13-26-22(24,19-7-3)20-8-4/h9-11H,5-8,12-13H2,1-4H3", "smiles": "CCOP(=S)(OCC)SCc1cccc(CSP(=S)(OCC)OCC)n1"}, {"compound_id": 2126941, "pref_name": "HYDROTALCITE", "inchikey": "PWZFXELTLAQOKC-UHFFFAOYSA-A", "inchi": "InChI=1S/CH2O3.2Al.6Mg.20H2O/c2-1(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h(H2,2,3,4);;;;;;;;;20*1H2/q;2*+3;6*+2;;;;;;;;;;;;;;;;;;;;/p-18", "smiles": "O.O.O.O.O=C([O-])[O-].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]"}, {"compound_id": 3442611, "pref_name": "(R,S)-O-BENZYL-N-(1-HYDROXY METHYL BUTYL)CARBAMATE", "inchikey": "ROMHIJGISWRVJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO3/c1-2-6-12(9-15)14-13(16)17-10-11-7-4-3-5-8-11/h3-5,7-8,12,15H,2,6,9-10H2,1H3,(H,14,16)", "smiles": "CCCC(CO)NC(=O)OCc1ccccc1"}, {"compound_id": 3235489, "pref_name": "UNDECANOIC ACID", "inchikey": "ZDPHROOEEOARMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)", "smiles": "CCCCCCCCCCC(O)=O"}, {"compound_id": 3215488, "pref_name": "TRINITROSOTRIMETHYLENETRIAMINE", "inchikey": "HFWOSHMLDRSIDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2", "smiles": "O=NN1CN(CN(C1)N=O)N=O"}, {"compound_id": 2128553, "pref_name": "TRIMETHOBENZAMIDE", "inchikey": "FEZBIKUBAYAZIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)", "smiles": "COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC"}, {"compound_id": 3247379, "pref_name": "CYCLOVIROBUXINE (BEBUXIN)", "inchikey": "GMNAPBAUIVITMI-ABNIRSKTSA-N", "inchi": "InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16-,17+,18-,19-,20-,21-,23+,24-,25+,26-/m0/s1", "smiles": "C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)O)NC"}, {"compound_id": 3445001, "pref_name": "(E)-3,4-DIBROMO-1-(4-(3-(4-CHLOROPHENYL)ACRYLOYL)PHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "KBQDMMFXDLESHR-XCVCLJGOSA-N", "inchi": "InChI=1S/C19H10Br2ClNO3/c20-16-17(21)19(26)23(18(16)25)14-8-4-12(5-9-14)15(24)10-3-11-1-6-13(22)7-2-11/h1-10H/b10-3+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc(cc2)N3C(=O)C(=C(Br)C3=O)Br)cc1"}, {"compound_id": 2319512, "pref_name": "LOFEPRAMINE HYDROCHLORIDE", "inchikey": "ZWZIQPOLMDPIQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27ClN2O.ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H", "smiles": "CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1.Cl"}, {"compound_id": 3206075, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-[4-(3-METHYLTHIOPHEN-2-YL)PHENYL]PROPANOYLOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "TZCRTEBIDCXWQB-UPPKGEOUSA-N", "inchi": "InChI=1S/C20H22O8S/c1-9-7-8-29-17(9)12-5-3-11(4-6-12)10(2)19(26)28-20-15(23)13(21)14(22)16(27-20)18(24)25/h3-8,10,13-16,20-23H,1-2H3,(H,24,25)/t10?,13-,14-,15+,16-,20?/m0/s1", "smiles": "Cc1ccsc1c1ccc(cc1)C(C)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3206276, "pref_name": "N-(5-CHLORO-2-METHYLPHENYL)ACETAMIDE", "inchikey": "AQHVWJACZZWZPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO/c1-6-3-4-8(10)5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)", "smiles": "CC(=O)Nc1c(C)ccc(Cl)c1"}, {"compound_id": 3443132, "pref_name": "2-(3'-P-ANISYL-SYDNON-4'-YLIDENE)-5-METHYL-[1,3,4]-THIADIAZOL-2-YL-AMINE", "inchikey": "WGPSLXRZJNOXEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N5O3S/c1-8-15-16-13(22-8)14-7-11-12(19)21-17-18(11)9-3-5-10(20-2)6-4-9/h3-7H,1-2H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2\\C=N\\c3nnc(C)s3"}, {"compound_id": 3261550, "pref_name": "DISODIUM 4-HYDROXY-6-(PHENYLAMINO)-3-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "UPHLWZQAMNVWEX-UHFFFAOYSA-L", "inchi": "InChI=1/C22H17N3O7S2.2Na/c26-22-19-13-17(23-15-4-2-1-3-5-15)7-6-14(19)12-20(34(30,31)32)21(22)25-24-16-8-10-18(11-9-16)33(27,28)29;;/h1-13,23,26H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C3=CC(=CC=C3C=C2S(=O)(=O)[O-])NC=4C=CC=CC4)C=C1"}, {"compound_id": 3203610, "pref_name": "5-ISOBORNYL-2-METHOXYPHENOL", "inchikey": "GCUHVRDKQDPZGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24O2/c1-16(2)12-7-8-17(16,3)13(10-12)11-5-6-15(19-4)14(18)9-11/h5-6,9,12-13,18H,7-8,10H2,1-4H3", "smiles": "OC1=CC(=CC=C1OC)C2CC3CCC2(C)C3(C)C"}, {"compound_id": 3445200, "pref_name": "3,3'-((5,8-DIHYDRONAPHTHALEN-2-YL)METHYLENE)BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "AJRJCNAGHLLJIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H20O6/c30-26-19-9-3-5-11-21(19)34-28(32)24(26)23(18-14-13-16-7-1-2-8-17(16)15-18)25-27(31)20-10-4-6-12-22(20)35-29(25)33/h1-6,9-15,23,30-31H,7-8H2", "smiles": "OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4ccc5CC=CCc5c4)C(=O)Oc6ccccc16"}, {"compound_id": 3231289, "pref_name": "2-(2-ETHOXYETHYL)-1,1'-BIPHENYL", "inchikey": "HUCFUMWLYMWWHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O/c1-2-17-13-12-15-10-6-7-11-16(15)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3", "smiles": "CCOCCc1c(cccc1)c1ccccc1"}, {"compound_id": 3244033, "pref_name": "BENZYL N-BENZYLOXYCARBONYLGLYCINATE", "inchikey": "STICGTUXBDFNAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO4/c19-16(21-12-14-7-3-1-4-8-14)11-18-17(20)22-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)", "smiles": "O=C(CNC(=O)OCc1ccccc1)OCc1ccccc1"}, {"compound_id": 3234211, "pref_name": "5-CHLORO-2-HYDROXY-4-METHYLBENZOPHENONE", "inchikey": "IOGQACQRFGDUPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO2/c1-9-7-13(16)11(8-12(9)15)14(17)10-5-3-2-4-6-10/h2-8,16H,1H3", "smiles": "CC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)Cl"}, {"compound_id": 3455718, "pref_name": "5-BROMO-2-(3-CHLORO-2-PYRIDYL)-N-[4-CYANO-2-[[2-(N-CYANO-S-METHYL-SULFONIMIDOYL)-1,1-DIMETHYL-ETHYL]CARBAMOYL]-6-METHYL-PHENYL]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "GFUOYMSWKGAKMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22BrClN8O3S/c1-14-8-15(11-27)9-16(22(35)32-24(2,3)12-38(4,37)30-13-28)20(14)31-23(36)18-10-19(25)33-34(18)21-17(26)6-5-7-29-21/h5-10H,12H2,1-4H3,(H,31,36)(H,32,35)", "smiles": "Cc1cc(cc(C(=O)NC(C)(C)CS(=O)(=NC#N)C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)C#N"}, {"compound_id": 3219683, "pref_name": "BROCRESINE", "inchikey": "QNWOSJAGFSUDFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8BrNO2/c8-6-2-1-5(4-11-9)3-7(6)10/h1-3,10H,4,9H2", "smiles": "NOCC1=CC(O)=C(Br)C=C1"}, {"compound_id": 2125809, "pref_name": "ANTAZOLINE", "inchikey": "REYFJDPCWQRWAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)", "smiles": "c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1"}, {"compound_id": 3459686, "pref_name": "N-(2-(3-NITROPYRIDIN-2-YLTHIO)PHENYL)ACETAMIDE", "inchikey": "OXUOGFGPGGANJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O3S/c1-9(17)15-10-5-2-3-7-12(10)20-13-11(16(18)19)6-4-8-14-13/h2-8H,1H3,(H,15,17)", "smiles": "CC(=O)Nc1ccccc1Sc2ncccc2[N+](=O)[O-]"}, {"compound_id": 3224440, "pref_name": "1,2,4-TRIETHYLBENZENE", "inchikey": "WNLWIOJSURYFIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18/c1-4-10-7-8-11(5-2)12(6-3)9-10/h7-9H,4-6H2,1-3H3", "smiles": "CCc1cc(CC)c(CC)cc1"}, {"compound_id": 3197373, "pref_name": "PENTACHLOROFLUOROETHANE", "inchikey": "KQKBWZDTYSQPMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Cl5F/c3-1(4,5)2(6,7)8", "smiles": "FC(Cl)(Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3433026, "pref_name": "CHLOROPHORIN", "inchikey": "OEILZVSHVTYHKL-MZYNZGBKSA-N", "inchi": "InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3/b9-8+,17-7+", "smiles": "CC(=CCC\\C(=C\\Cc1c(O)cc(\\C=C\\c2ccc(O)cc2O)cc1O)\\C)C"}, {"compound_id": 3450127, "pref_name": "ISOPROPYL 2-(4-(2-ETHYLBUTYL)PHENOXY)ETHYL(METHYL)CARBAMATE", "inchikey": "YKKKEUIXOGAMSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31NO3/c1-6-16(7-2)14-17-8-10-18(11-9-17)22-13-12-20(5)19(21)23-15(3)4/h8-11,15-16H,6-7,12-14H2,1-5H3", "smiles": "CCC(CC)Cc1ccc(OCCN(C)C(=O)OC(C)C)cc1"}, {"compound_id": 3227360, "pref_name": "3-{[(E)-(NITROMETHYLIDENE)AMINO]AMINO}BENZOIC ACID", "inchikey": "RASCTTJMDLLADA-WEVVVXLNSA-N", "inchi": "InChI=1S/C8H7N3O4/c12-8(13)6-2-1-3-7(4-6)10-9-5-11(14)15/h1-5,10H,(H,12,13)/b9-5+", "smiles": "OC(=O)C1=CC(NN=C[N+]([O-])=O)=CC=C1"}, {"compound_id": 2123559, "pref_name": "CYCLOPHOSPHAMIDE", "inchikey": "CMSMOCZEIVJLDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)", "smiles": "O=P1(N(CCCl)CCCl)NCCCO1"}, {"compound_id": 3244849, "pref_name": "DYSPROSIUM OXIDE, (DY2O3)", "inchikey": "GEZAXHSNIQTPMM-UHFFFAOYSA-N", "inchi": "InChI=1S/2Dy.3O/q2*+3;3*-2", "smiles": "[O--].[O--].[O--].[Dy+3].[Dy+3]"}, {"compound_id": 3227436, "pref_name": "4-AMINO-3-(TRIFLUOROMETHYL)PHENOL", "inchikey": "VORRYOXJWMUREO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F3NO/c8-7(9,10)5-3-4(12)1-2-6(5)11/h1-3,12H,11H2", "smiles": "Nc1ccc(O)cc1C(F)(F)F"}, {"compound_id": 3233083, "pref_name": "FALIPAMIL", "inchikey": "UUMGNNQOCVDZDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N2O5/c1-25(12-9-17-7-8-20(28-2)21(13-17)29-3)10-6-11-26-16-18-14-22(30-4)23(31-5)15-19(18)24(26)27/h7-8,13-15H,6,9-12,16H2,1-5H3", "smiles": "COc1ccc(CCN(C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1OC"}, {"compound_id": 3192991, "pref_name": "C11-ALKYL 1 ETHYL SULFATE", "inchikey": "XYXVSTIGJDAWAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O5S/c1-2-3-4-5-6-7-8-9-10-11-17-12-13-18-19(14,15)16/h2-13H2,1H3,(H,14,15,16)", "smiles": "OS(OCCOCCCCCCCCCCC)(=O)=O"}, {"compound_id": 3260528, "pref_name": "CALCIUM PHOSPHINATE", "inchikey": "LITFOGPYONJRNO-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.2HO2P/c;2*1-3-2/h;2*(H,1,2)/q+2;;/p-2", "smiles": "[Ca++].[O-]P=O.[O-]P=O"}, {"compound_id": 3428478, "pref_name": "3,4,2',4',6'-PENTAHYDROXYCHALCONE", "inchikey": "CRBYNQCDRNZCNX-DUXPYHPUSA-N", "inchi": "InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+", "smiles": "Oc1cc(O)c(C(=O)\\C=C\\c2ccc(O)c(O)c2)c(O)c1"}, {"compound_id": 3454937, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((2,4,6-TRICHLOROPHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "UEIGLUKTKBGYNA-PXLXIMEGSA-N", "inchi": "InChI=1S/C17H15Cl3N2O3/c1-21-17(23)15(22-24-2)12-6-4-3-5-10(12)9-25-16-13(19)7-11(18)8-14(16)20/h3-8H,9H2,1-2H3,(H,21,23)/b22-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(Cl)cc(Cl)cc2Cl"}, {"compound_id": 3449827, "pref_name": "(S)-1-(4-ISOPROPYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "WLPHJLYWULEEOD-AWEZNQCLSA-N", "inchi": "InChI=1S/C18H22N2O/c1-13(2)15-9-11-17(12-10-15)20-18(21)19-14(3)16-7-5-4-6-8-16/h4-14H,1-3H3,(H2,19,20,21)/t14-/m0/s1", "smiles": "CC(C)c1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1"}, {"compound_id": 3447683, "pref_name": "3-[5-(1-BUTYN-3-YL)OXY-4-CHLORO-2-FLUOROPHENYL)-5-ISOPROPYLIDENE-1,3-OXAZOLIDINE-2,4-DIONE", "inchikey": "NCPWAAXDTZXBCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClFNO3S/c1-5-9(4)23-13-7-12(11(18)6-10(13)17)19-15(20)14(8(2)3)22-16(19)21/h1,6-7,9H,2-4H3", "smiles": "CC(Sc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Cl)C#C"}, {"compound_id": 3204230, "pref_name": "DISODIUM M-[4,5-DIHYDRO-4-[[5-HYDROXY-3-METHYL-1-(3-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]METHYLENE]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "CFGLEQQCHNCICA-UHFFFAOYSA-L", "inchi": "InChI=1/C21H18N4O8S2.2Na/c1-12-18(20(26)24(22-12)14-5-3-7-16(9-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-6-4-8-17(10-15)35(31,32)33;;/h3-11,26H,1-2H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C(=CC2=C(O)N(N=C2C)C3=CC=CC(=C3)S(=O)(=O)[O-])C(=NN1C4=CC=CC(=C4)S(=O)(=O)[O-])C"}, {"compound_id": 3448940, "pref_name": "2-ALLYL-1,4-BIS(ISOPENTYLOXY)BENZENE", "inchikey": "SLQBSMINPLKSIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O2/c1-6-7-17-14-18(20-12-10-15(2)3)8-9-19(17)21-13-11-16(4)5/h6,8-9,14-16H,1,7,10-13H2,2-5H3", "smiles": "CC(C)CCOc1ccc(OCCC(C)C)c(CC=C)c1"}, {"compound_id": 3444696, "pref_name": "4-[5-(4-CHLOROPHENYL)-3-METHYL-1H-PYRAZOL-1-YL]-N-(2-THIAZOLYL)BENZENESULFONAMIDE", "inchikey": "GPPDVPAWEZWMNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN4O2S2/c1-13-12-18(14-2-4-15(20)5-3-14)24(22-13)16-6-8-17(9-7-16)28(25,26)23-19-21-10-11-27-19/h2-12H,1H3,(H,21,23)", "smiles": "Cc1cc(c2ccc(Cl)cc2)n(n1)c3ccc(cc3)S(=O)(=O)Nc4nccs4"}, {"compound_id": 3439506, "pref_name": "6-CHLORO-3-(4-CHLOROBENZYL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "DFUTXRMNDMNPLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Cl2N2O/c22-16-8-6-14(7-9-16)13-25-20(15-4-2-1-3-5-15)24-19-11-10-17(23)12-18(19)21(25)26/h1-12H,13H2", "smiles": "Clc1ccc(CN2C(=O)c3cc(Cl)ccc3N=C2c4ccccc4)cc1"}, {"compound_id": 3257464, "pref_name": "(S)-1-METHOXY-3-HEPTANETHIOL", "inchikey": "HRYCNFLXCKVTER-QMMMGPOBSA-N", "inchi": "InChI=1S/C8H18OS/c1-3-4-5-8(10)6-7-9-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1", "smiles": "COCC[C@@H](S)CCCC"}, {"compound_id": 3457013, "pref_name": "O,O'-DIMETHYL ALPHA-(2-CHLOROPHENOXYACETOXY)-ALPHA-(FURAN-2-YL)-METHYLPHOSPHONATE", "inchikey": "HSGBAWILKNSFTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClO7P/c1-19-24(18,20-2)15(13-8-5-9-21-13)23-14(17)10-22-12-7-4-3-6-11(12)16/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccccc1Cl)c2occc2"}, {"compound_id": 3448095, "pref_name": "3-METHYL-2-(HEPT-2-ENYL)QUINOLIN-4(1H)-ONE", "inchikey": "IUTFNOOGPQDULV-VOTSOKGWSA-N", "inchi": "InChI=1S/C17H21NO/c1-3-4-5-6-7-11-15-13(2)17(19)14-10-8-9-12-16(14)18-15/h6-10,12H,3-5,11H2,1-2H3,(H,18,19)/b7-6+", "smiles": "CCCC\\C=C\\CC1=C(C)C(=O)c2ccccc2N1"}, {"compound_id": 3448493, "pref_name": "METHYL 8-[1-(4-FLUOROPHENYL)-2-(1,2,4-TRIAZOL-1-YL)ETHOXY]OCTANATE", "inchikey": "LRJPAROHZMEJKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26FN3O3/c1-25-19(24)7-5-3-2-4-6-12-26-18(13-23-15-21-14-22-23)16-8-10-17(20)11-9-16/h8-11,14-15,18H,2-7,12-13H2,1H3", "smiles": "COC(=O)CCCCCCCOC(Cn1cncn1)c2ccc(F)cc2"}, {"compound_id": 3435522, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)CHROMAN-5-CARBOHYDRAZIDE", "inchikey": "DZEDTJYGXJDUNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O3/c1-15-12-16(2)14-17(13-15)22(27)25(23(3,4)5)24-21(26)19-8-6-10-20-18(19)9-7-11-28-20/h6,8,10,12-14H,7,9,11H2,1-5H3,(H,24,26)", "smiles": "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2cccc3OCCCc23)C(C)(C)C"}, {"compound_id": 3207524, "pref_name": "3,3,6,6-TETRAMETHOXY-2,7-DIOXA-3,6-DISILAOCTANE", "inchikey": "JCGDCINCKDQXDX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H22O6Si2/c1-9-15(10-2,11-3)7-8-16(12-4,13-5)14-6/h7-8H2,1-6H3", "smiles": "O(C)[Si](OC)(OC)CC[Si](OC)(OC)OC"}, {"compound_id": 3207881, "pref_name": "PERFLUORO-2,5-DIMETHYL-3,6-DIOXANONANOIC ACID", "inchikey": "OIVQVBDAMYDDEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9HF17O4/c10-2(1(27)28,5(14,15)16)29-9(25,26)4(13,7(20,21)22)30-8(23,24)3(11,12)6(17,18)19/h(H,27,28)", "smiles": "OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3232253, "pref_name": "TRICLABENDAZOLE SULFONE", "inchikey": "ZEIHWBIRYIXBSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl3N2O3S/c1-23(20,21)14-18-9-5-8(16)12(6-10(9)19-14)22-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)", "smiles": "CS(=O)(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl"}, {"compound_id": 3255447, "pref_name": "3-(2-CHLOROPHENYL)-5-METHYLISOXAZOLE-4-CARBONYL CHLORIDE", "inchikey": "BPDBLWKFVXHGFT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H7Cl2NO2/c1-6-9(11(13)15)10(14-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3", "smiles": "O=C(Cl)C=1C(=NOC1C)C=2C=CC=CC2Cl"}, {"compound_id": 3242930, "pref_name": "A,A,A,A',A',A'-HEXAFLUORO-3,5-XYLIDINE", "inchikey": "CDIDGWDGQGVCIB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2", "smiles": "FC(F)(F)C1=CC(N)=CC(=C1)C(F)(F)F"}, {"compound_id": 3218690, "pref_name": "(E)-7-[4-(4-FLUOROPHENYL)-5-(HYDROXYMETHYL)-2,6-DI(PROPAN-2-YL)PYRIDIN-3-YL]-3,5-DIHYDROXYHEPT-6-ENOIC ACID", "inchikey": "KUWDGQVSBKGOIJ-MDZDMXLPSA-N", "inchi": "InChI=1S/C25H32FNO5/c1-14(2)24-20(10-9-18(29)11-19(30)12-22(31)32)23(16-5-7-17(26)8-6-16)21(13-28)25(27-24)15(3)4/h5-10,14-15,18-19,28-30H,11-13H2,1-4H3,(H,31,32)/b10-9+", "smiles": "CC(C)c1c(/C=C/C(CC(CC(=O)O)O)O)c(c2ccc(cc2)F)c(CO)c(C(C)C)n1"}, {"compound_id": 3207079, "pref_name": "AMINES, TALLOW, 7+7 EO (R=CH3)", "inchikey": "CIOLNTPVDDIZMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H57NO13/c1-28(2-6-31-10-14-35-18-22-39-24-20-37-16-12-33-8-4-29)3-7-32-11-15-36-19-23-40-26-27-41-25-21-38-17-13-34-9-5-30/h29-30H,2-27H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCN(C)CCOCCOCCOCCOCCOCCO"}, {"compound_id": 3227970, "pref_name": "SODIUM (R)-[(3-METHOXY-1-METHYL-3-OXOPROP-1-ENYL)AMINO]PHENYLACETATE", "inchikey": "VWAWMPXOFHGGMY-UTONKHPSSA-M", "inchi": "InChI=1/C13H15NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-8,12,14H,1-2H3,(H,16,17);/q;+1/p-1", "smiles": "[Na+].COC(=O)C=C(C)N[C@@H](C([O-])=O)c1ccccc1"}, {"compound_id": 3453380, "pref_name": "1-(3-(4-CHLOROPHENOXY)PROPYL)-1H-IMIDAZOLE", "inchikey": "SKSDKBJVBWKTMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN2O/c13-11-2-4-12(5-3-11)16-9-1-7-15-8-6-14-10-15/h2-6,8,10H,1,7,9H2", "smiles": "Clc1ccc(OCCCn2ccnc2)cc1"}, {"compound_id": 3250905, "pref_name": "C15 ALCOHOL, 5 EO, 2 PO", "inchikey": "URLVGVZCRWBYQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-37-28-30(2)39-29-31(3)38-27-26-36-25-24-35-23-22-34-21-20-33-19-17-32/h30-32H,4-29H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCOCC(OCC(OCCOCCOCCOCCOCCO)C)C"}, {"compound_id": 3451740, "pref_name": "METHYL 4-(4-BROMOPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "KJIACMLHHPJDES-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13BrN2O2S/c1-7-10(12(17)18-2)11(16-13(19)15-7)8-3-5-9(14)6-4-8/h3-6,11H,1-2H3,(H2,15,16,19)", "smiles": "COC(=O)C1=C(C)NC(=S)NC1c2ccc(Br)cc2"}, {"compound_id": 3447326, "pref_name": "8BETA,14BETA-DIHYDROXYDIISOPHORONE", "inchikey": "UBXBIJLFOJTFSX-BZZMCLGOSA-N", "inchi": "InChI=1S/C18H28O4/c1-15(2)7-17(4)9-18(22,8-15)13-11(14(17)21)5-16(3,10-19)6-12(13)20/h14,19,21-22H,5-10H2,1-4H3/t14-,16+,17-,18-/m1/s1", "smiles": "CC1(C)C[C@]2(C)C[C@](O)(C1)C3=C(C[C@](C)(CO)CC3=O)[C@H]2O"}, {"compound_id": 3431910, "pref_name": "5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOLE-2-THIOL ", "inchikey": "QBLWWQDTKCIRSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3OS/c12-7-10-9-6(11-7)5-2-1-3-8-4-5/h1-4H,(H,10,12)", "smiles": "Sc1oc(nn1)c2cccnc2"}, {"compound_id": 3235820, "pref_name": "DECYL HEPTANOATE", "inchikey": "IZOUGMYSRZLQHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2/c1-3-5-7-9-10-11-12-14-16-19-17(18)15-13-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)CCCCCC"}, {"compound_id": 3240460, "pref_name": "5-METHYL-2-(1-METHYLBUTYL)-5-PROPYL-1,3-DIOXANE", "inchikey": "LODLFUCEWWWXPR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O2/c1-5-7-11(3)12-14-9-13(4,8-6-2)10-15-12/h11-12H,5-10H2,1-4H3", "smiles": "O1CC(C)(COC1C(C)CCC)CCC"}, {"compound_id": 3460330, "pref_name": "2-(4-METHOXY-2-NITROPHENYL)ISOINDOLINE-1,3-DIONE", "inchikey": "DSXDOHMNRWKJAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O5/c1-22-9-6-7-12(13(8-9)17(20)21)16-14(18)10-4-2-3-5-11(10)15(16)19/h2-8H,1H3", "smiles": "COc1ccc(N2C(=O)c3ccccc3C2=O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3455304, "pref_name": "4-((1-METHYL-5-NITRO-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZALDEHYDE", "inchikey": "AUEFCRWANXFMTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O4/c1-18-15-7-4-12(19(21)22)8-14(15)17-16(18)10-23-13-5-2-11(9-20)3-6-13/h2-9H,10H2,1H3", "smiles": "Cn1c(COc2ccc(C=O)cc2)nc3cc(ccc13)[N+](=O)[O-]"}, {"compound_id": 3193343, "pref_name": "ALUMINIUM SODIUM DIOXIDE", "inchikey": "IYJYQHRNMMNLRH-UHFFFAOYSA-N", "inchi": "InChI=1S/Al.Na.2O/q-1;+1;;", "smiles": "[Na+].O=[Al-]=O"}, {"compound_id": 3246987, "pref_name": "5-DECYLPYRIMIDINE-2,4,6-TRIAMINE", "inchikey": "XQXHRYUWXYVBJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H27N5/c1-2-3-4-5-6-7-8-9-10-11-12(15)18-14(17)19-13(11)16/h2-10H2,1H3,(H6,15,16,17,18,19)", "smiles": "CCCCCCCCCCc1c(N)nc(N)nc1N"}, {"compound_id": 3456786, "pref_name": "5-(3,5-DICHLORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "VCWRPIXDNZVATB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2NO2PS/c1-13-15(16)12-5-9(14-15)6-2-7(10)4-8(11)3-6/h2-4,9H,5H2,1H3,(H,12,16)", "smiles": "COP1(=S)NCC(O1)c2cc(Cl)cc(Cl)c2"}, {"compound_id": 3442005, "pref_name": "5,7,8,4'-TETRAHYDROXY-3-METHOXY-6-METHYLFLAVONE 8-O-BETA-D-GLUCOPYRANOSIDE", "inchikey": "RCFDCAUSOKKJLW-YRGDSFMKSA-N", "inchi": "InChI=1S/C23H24O12/c1-8-13(26)12-16(29)21(32-2)19(9-3-5-10(25)6-4-9)34-20(12)22(14(8)27)35-23-18(31)17(30)15(28)11(7-24)33-23/h3-6,11,15,17-18,23-28,30-31H,7H2,1-2H3/t11-,15-,17+,18-,23+/m1/s1", "smiles": "COC1=C(Oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(C)c(O)c2C1=O)c4ccc(O)cc4"}, {"compound_id": 3255790, "pref_name": "6-BROMO-2-NAPHTHYL A-D-MANNOPYRANOSIDE", "inchikey": "NLRXQZJJCPRATR-OWYFMNJBSA-N", "inchi": "InChI=1/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2", "smiles": "OC[C@H]1O[C@H](Oc2ccc3cc(Br)ccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3245206, "pref_name": "2-[2-(DIMETHYLAMINO)ETHOXY]ETHANOL", "inchikey": "YSAANLSYLSUVHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO2/c1-7(2)3-5-9-6-4-8/h8H,3-6H2,1-2H3", "smiles": "CN(C)CCOCCO"}, {"compound_id": 3214482, "pref_name": "3-BENZOYL-2-METHYLLACTIC ACID", "inchikey": "KLQDKKWLFNZONJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O4/c1-11(15,10(13)14)7-9(12)8-5-3-2-4-6-8/h2-6,15H,7H2,1H3,(H,13,14)", "smiles": "O=C(O)C(O)(C)CC(=O)C=1C=CC=CC1"}, {"compound_id": 3447368, "pref_name": "DYSOXYLUMIC ACID B", "inchikey": "CKKFORIITZHPHJ-CRMBSYPDSA-N", "inchi": "InChI=1S/C31H40O14/c1-11(2)21(36)27(40)43-24-22(37)19(29(5)14-8-18(35)44-28(14,4)10-41-15(29)9-16(32)33)12(3)31-25(45-31)23(38)20(30(24,31)6)13-7-17(34)42-26(13)39/h7,11,14-15,17,19-25,34,36-38H,3,8-10H2,1-2,4-6H3,(H,32,33)/t14-,15+,17?,19+,20+,21?,22+,23+,24-,25+,28-,29+,30+,31+/m0/s1", "smiles": "CC(C)C(O)C(=O)O[C@H]1[C@H](O)[C@@H](C(=C)[C@@]23O[C@@H]2[C@H](O)[C@@H](C4=CC(O)OC4=O)[C@]13C)[C@@]5(C)[C@@H](CC(=O)O)OC[C@]6(C)OC(=O)C[C@H]56"}, {"compound_id": 3214170, "pref_name": "2-[4-BENZYL-7-(1H-INDOL-3-YLMETHYL)-16-(2-METHYLPROPYL)-3,6,9,12,15,18,21-HEPTAOXO-2,5,8,11,14,17,20-HEPTAAZABICYCLO[8.8.4]DOCOSAN-13-YL]-N-[3-ACETAMIDO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]ACETAMIDE", "inchikey": "NGCNKEZHGRXHNL-WVWQGFTISA-N", "inchi": "InChI=1S/C45H58N10O13/c1-21(2)13-27-39(62)53-31(17-35(59)55-45-36(48-22(3)57)38(61)37(60)33(20-56)68-45)43(66)52-30-16-34(58)47-19-32(44(67)49-27)54-40(63)28(14-23-9-5-4-6-10-23)50-41(64)29(51-42(30)65)15-24-18-46-26-12-8-7-11-25(24)26/h4-12,18,21,27-33,36-38,45-46,56,60-61H,13-17,19-20H2,1-3H3,(H,47,58)(H,48,57)(H,49,67)(H,50,64)(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,59)/t27-,28-,29-,30-,31-,32-,33+,36+,37+,38+,45+/m0/s1", "smiles": "CC(=O)N[C@H]1[C@H](NC(=O)C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CNC(=O)C[C@H](NC2=O)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](Cc2ccccc2)C(=O)N3)O[C@H](CO)[C@@H](O)[C@@H]1O"}, {"compound_id": 3202595, "pref_name": "FECLOBUZONE", "inchikey": "OZKQTMYKYQGCME-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25ClN2O4/c1-2-3-18-27(19-34-24(31)20-14-16-21(28)17-15-20)25(32)29(22-10-6-4-7-11-22)30(26(27)33)23-12-8-5-9-13-23/h4-17H,2-3,18-19H2,1H3", "smiles": "CCCCC1(COC(=O)C2=CC=C(Cl)C=C2)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3447276, "pref_name": "4-(ETHYLTHIO)-N-ISOPROPYL-5-METHYL-3-OXO-N-(3-(TRIFLUOROMETHYL)PHENYL)ISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "ZWDKTEQLSIZDHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19F3N2O3S/c1-5-26-14-11(4)25-22(15(14)23)16(24)21(10(2)3)13-8-6-7-12(9-13)17(18,19)20/h6-10H,5H2,1-4H3", "smiles": "CCSC1=C(C)ON(C(=O)N(C(C)C)c2cccc(c2)C(F)(F)F)C1=O"}, {"compound_id": 3247125, "pref_name": "2,2,5-TRIMETHYLHEX-4-ENAL", "inchikey": "TVJYZLLDEHOCJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-8(2)5-6-9(3,4)7-10/h5,7H,6H2,1-4H3", "smiles": "CC(=CCC(C)(C)C=O)C"}, {"compound_id": 3458647, "pref_name": "(E)-1-(2,5-DIMETHYLFURAN-3-YL)-3-(1H-PYRROL-2-YL)PROP-2-EN-1-ONE", "inchikey": "MCJCAUMZWSEZEG-AATRIKPKSA-N", "inchi": "InChI=1S/C13H13NO2/c1-9-8-12(10(2)16-9)13(15)6-5-11-4-3-7-14-11/h3-8,14H,1-2H3/b6-5+", "smiles": "Cc1oc(C)c(c1)C(=O)\\C=C\\c2ccc[nH]2"}, {"compound_id": 3219432, "pref_name": "LIRANAFTATE", "inchikey": "VPHPQNGOVQYUMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3", "smiles": "COc1cccc(n1)N(C)C(=S)Oc2ccc3CCCCc3c2"}, {"compound_id": 3444465, "pref_name": "(13AS)-2,2,2-TRIFLUOROETHYL 7-ETHYNYL-9-OXO-11,12,13,13A-TETRAHYDRO-9H-BENZO[E]IMIDAZO[5,1-C]PYRROLO[1,2-A][1,4]DIAZEPINE-1-CARBOXYLATE", "inchikey": "HARMZUHRUKGCNG-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H14F3N3O3/c1-2-11-5-6-13-12(8-11)17(26)24-7-3-4-14(24)16-15(23-10-25(13)16)18(27)28-9-19(20,21)22/h1,5-6,8,10,14H,3-4,7,9H2/t14-/m0/s1", "smiles": "FC(F)(F)COC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(ccc24)C#C"}, {"compound_id": 3442754, "pref_name": "ETHYL 3-(3-BENZOYLTHIOUREIDO)-3-((3AS,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "PGZAEDVIVLBVDR-CTMUIMBSSA-N", "inchi": "InChI=1S/C27H32N2O7S/c1-4-32-20(30)15-19(28-26(37)29-24(31)18-13-9-6-10-14-18)21-22(33-16-17-11-7-5-8-12-17)23-25(34-21)36-27(2,3)35-23/h5-14,19,21-23,25H,4,15-16H2,1-3H3,(H2,28,29,31,37)/t19?,21?,22-,23+,25+/m1/s1", "smiles": "CCOC(=O)CC(NC(=S)NC(=O)c1ccccc1)C2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc4ccccc4"}, {"compound_id": 3443292, "pref_name": "6-(4-(2-HYDROXYBENZYLAMINO)PHENYL)-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE", "inchikey": "YGPPBBFZFBXITB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O2/c21-16-4-2-1-3-13(16)11-18-14-7-5-12(6-8-14)15-9-10-17(22)20-19-15/h1-8,18,21H,9-11H2,(H,20,22)", "smiles": "Oc1ccccc1CNc2ccc(cc2)C3=NNC(=O)CC3"}, {"compound_id": 3229850, "pref_name": "ETHYL (2E,4E)-2,4-DECADIENOATE", "inchikey": "OPCRGEVPIBLWAY-BNFZFUHLSA-N", "inchi": "InChI=1/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3", "smiles": "CCCCCC=CC=CC(=O)OCC"}, {"compound_id": 3223644, "pref_name": "OCTYL PROPIONATE, BRANCHED", "inchikey": "VOPWQTKCEVSUOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-5-10(9(3)4)7-8-13-11(12)6-2/h9-10H,5-8H2,1-4H3", "smiles": "CCC(CCOC(=O)CC)C(C)C"}, {"compound_id": 3440258, "pref_name": "1-(2-BUTOXY-1,1-DICHLOROPROPAN-2-YLOXY)BUTANE", "inchikey": "PIIQOGKAUBBZSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22Cl2O2/c1-4-6-8-14-11(3,10(12)13)15-9-7-5-2/h10H,4-9H2,1-3H3", "smiles": "CCCCOC(C)(OCCCC)C(Cl)Cl"}, {"compound_id": 3194474, "pref_name": "6,10,14-HEXADECATRIEN-3-OL, 3,7,11,15-TETRAMETHYL-", "inchikey": "SAHYANTVORDRQI-HQSZAHFGSA-N", "inchi": "InChI=1S/C20H36O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h11,13,15,21H,7-10,12,14,16H2,1-6H3/b18-13+,19-15+", "smiles": "CCC(C)(O)CC/C=C(C)/CC/C=C(C)/CCC=C(C)C"}, {"compound_id": 3201384, "pref_name": "2,4-DI-SEC-BUTYLPHENOL", "inchikey": "JERZAOOJWPHIDG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-5-10(3)12-7-8-14(15)13(9-12)11(4)6-2/h7-11,15H,5-6H2,1-4H3", "smiles": "CCC(C)c1ccc(O)c(c1)C(C)CC"}, {"compound_id": 3441608, "pref_name": "(E)-13-(PROPOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "KMWSWIZXMGDSCL-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H32N2O2/c1-2-15-21-19-16-11-9-7-5-3-4-6-8-10-12-17(20)18-14-13-16/h2-15H2,1H3,(H,18,20)/b19-16+", "smiles": "CCCO\\N=C\\1/CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 2122977, "pref_name": "AMINOPHYLLINE", "inchikey": "FQPFAHBPWDRTLU-UHFFFAOYSA-N", "inchi": "InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2", "smiles": "Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN"}, {"compound_id": 3207411, "pref_name": "2-(4-FLUOROANILINO)PYRIDINE-4-CARBONITRILE", "inchikey": "BYPSOTBKPIKIBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8FN3/c13-10-1-3-11(4-2-10)16-12-7-9(8-14)5-6-15-12/h1-7H,(H,15,16)", "smiles": "FC1=CC=C(NC2=NC=CC(=C2)C#N)C=C1"}, {"compound_id": 3451968, "pref_name": "N-(4-ETHOXYPHENYL)-2-(1-(4-HYDROXYPHENYL)ETHYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "PTDKQJYYBKBBIF-XDHOZWIPSA-N", "inchi": "InChI=1S/C17H19N3O3/c1-3-23-16-10-6-14(7-11-16)18-17(22)20-19-12(2)13-4-8-15(21)9-5-13/h4-11,21H,3H2,1-2H3,(H2,18,20,22)/b19-12+", "smiles": "CCOc1ccc(NC(=O)N\\N=C(/C)\\c2ccc(O)cc2)cc1"}, {"compound_id": 3448128, "pref_name": "3-ALLYL-2-ETHOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "UEUQOKMWIRZJCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16NO2PS/c1-3-9-13-10-11-7-5-6-8-12(11)15-16(13,17)14-4-2/h3,5-8H,1,4,9-10H2,2H3", "smiles": "CCOP1(=S)Oc2ccccc2CN1CC=C"}, {"compound_id": 3241391, "pref_name": "BENZENE, 2-BROMO-1,4-DIMETHOXY-", "inchikey": "DWCGNRKFLRLWCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3", "smiles": "COc1ccc(OC)c(Br)c1"}, {"compound_id": 3252053, "pref_name": "CYCLOPROPANECARBOXYLIC ACID, 2,2-DIMETHYL-3-(2-METHYL-1-PROPENYL)-, 2-METHYL-4-OXO-3-(2-PROPENYL)-2-CYCLOPENTEN-1-YL ESTER, (1R,3R)-", "inchikey": "CZWVPEYYVZCJLA-ATFAPYMMSA-N", "inchi": "InChI=1S/C17H22O3/c1-6-8-11-10(3)14(9-13(11)18)20-16(19)15-12(7-2)17(15,4)5/h6-7,12,14-15H,1-2,8-9H2,3-5H3/t12-,14-,15+/m1/s1", "smiles": "CC1=C(CC=C)C(=O)CC1OC(=O)[C@@H]1[C@@H](C=C)C1(C)C"}, {"compound_id": 3249090, "pref_name": "ACETAMIDE, N-(4-(((2,6-DIMETHOXY-4-PYRIMIDINYL)AMINO)SULFONYL)PHENYL)-", "inchikey": "WIYOSEJTAADVPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-12-8-13(22-2)17-14(16-12)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)", "smiles": "COc1nc(OC)nc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)c1"}, {"compound_id": 3200582, "pref_name": "1,2-DIPHENYLPROPANE", "inchikey": "XLWCIHPMASUXPI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16/c1-13(15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3", "smiles": "C=1C=CC(=CC1)CC(C=2C=CC=CC2)C"}, {"compound_id": 3199662, "pref_name": "BENZOCYCLOHEPTATRIENE", "inchikey": "XHVULKQHRQZNMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-6,8-9H,7H2", "smiles": "C1C=CC=Cc2ccccc12"}, {"compound_id": 3431970, "pref_name": "PHENYL SALICYLATE", "inchikey": "ZQBAKBUEJOMQEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H", "smiles": "Oc1ccccc1C(=O)Oc2ccccc2"}, {"compound_id": 3427858, "pref_name": "1-(3,4-DIMETHOXY-BENZYL)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE ", "inchikey": "YTQGNJREACYOPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O2/c1-23-18-8-7-13(12-19(18)24-2)11-17-20-15(9-10-21-17)14-5-3-4-6-16(14)22-20/h3-8,12,17,21-22H,9-11H2,1-2H3", "smiles": "COc1ccc(CC2NCCc3c2[nH]c4ccccc34)cc1OC"}, {"compound_id": 3251752, "pref_name": "2-({4-[(2-HEXYLDECYL)OXY]PHENYL}SULFONYL)BUTANOYL CHLORIDE", "inchikey": "KTKOWADNISOOEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H43ClO4S/c1-4-7-9-11-12-14-16-22(15-13-10-8-5-2)21-31-23-17-19-24(20-18-23)32(29,30)25(6-3)26(27)28/h17-20,22,25H,4-16,21H2,1-3H3", "smiles": "CCCCCCCCC(CCCCCC)COc1ccc(cc1)S(=O)(=O)C(CC)C(Cl)=O"}, {"compound_id": 3251055, "pref_name": "BENZENEMETHANOL, 4-CHLORO-.ALPHA.-PHENYL-", "inchikey": "AJYOOHCNOXWTKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H", "smiles": "OC(c1ccccc1)c1ccc(Cl)cc1"}, {"compound_id": 3247307, "pref_name": "MIFENTIDINE", "inchikey": "GOZUADYOHPCXLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4/c1-10(2)15-9-16-12-5-3-11(4-6-12)13-7-14-8-17-13/h3-10H,1-2H3,(H,14,17)(H,15,16)", "smiles": "CC(C)N=CNc1ccc(cc1)c2[nH]cnc2"}, {"compound_id": 3216516, "pref_name": "PADIMATE", "inchikey": "OFSAUHSCHWRZKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-11(2)9-10-17-14(16)12-5-7-13(8-6-12)15(3)4/h5-8,11H,9-10H2,1-4H3", "smiles": "CC(C)CCOC(=O)c1ccc(cc1)N(C)C"}, {"compound_id": 3458408, "pref_name": "5-((6-BENZYL-5-HYDROXY-2-OXO-4-PHENETHYLTETRAHYDROPYRIMIDIN-1(2H)-YL)METHYL)-2-FLUOROBENZAMIDE", "inchikey": "BYUFDGDDUGMMBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28FN3O3/c28-22-13-11-20(15-21(22)26(29)33)17-31-24(16-19-9-5-2-6-10-19)25(32)23(30-27(31)34)14-12-18-7-3-1-4-8-18/h1-11,13,15,23-25,32H,12,14,16-17H2,(H2,29,33)(H,30,34)", "smiles": "NC(=O)c1cc(CN2C(Cc3ccccc3)C(O)C(CCc4ccccc4)NC2=O)ccc1F"}, {"compound_id": 3227563, "pref_name": "CADMIUM BIS(2-ETHYLHEXANOATE)", "inchikey": "RXROCZREIWVERD-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H16O2.Cd/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2", "smiles": "[Cd+2].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-]"}, {"compound_id": 3215139, "pref_name": "3-METHYLUNDECANONITRILE", "inchikey": "YBGLYNKRMUZVLM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23N/c1-3-4-5-6-7-8-9-12(2)10-11-13/h12H,3-10H2,1-2H3", "smiles": "N#CCC(C)CCCCCCCC"}, {"compound_id": 3212285, "pref_name": "27-HYDROXYCHOLESTEROL", "inchikey": "FYHRJWMENCALJY-YSQMORBQSA-N", "inchi": "InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "smiles": "C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3217885, "pref_name": "MESTANOLONE", "inchikey": "WYZDXEKUWRCKOB-YDSAWKJFSA-N", "inchi": "InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13,15-17,22H,4-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1", "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3229012, "pref_name": "2,5-DIMETHYL-6,7-DIHYDRO-5H-CYCLOPENTAPYRAZINE", "inchikey": "CTFGVWCFSGCLHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2/c1-6-3-4-8-9(6)10-5-7(2)11-8/h5-6H,3-4H2,1-2H3", "smiles": "Cc1cnc2C(C)CCc2n1"}, {"compound_id": 3207112, "pref_name": "TICLOPIDINE", "inchikey": "PHWBOXQYWZNQIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2", "smiles": "Clc1ccccc1CN1CCc2sccc2C1"}, {"compound_id": 3254045, "pref_name": "2,2-DIMETHYLTHIAZOLIDINE", "inchikey": "SNPQRYOQWLOTFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NS/c1-5(2)6-3-4-7-5/h6H,3-4H2,1-2H3", "smiles": "[Cl-].CC1(C)NCCS1.[H+]"}, {"compound_id": 3430928, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-ISOPROPOXY-7-METHYL-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "CCWMVANLNDJTSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O3/c1-11(2)25-15-8-12(3)16(22(23)24)17-20(6-7-21(15)17)10-13-4-5-14(18)19-9-13/h4-5,9,11-12,15H,6-8,10H2,1-3H3", "smiles": "CC(C)OC1CC(C)C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3237653, "pref_name": "5,7-DICHLORO-1H-INDOLE-2,3-DIONE", "inchikey": "AYGGQJHJRFZDFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3Cl2NO2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12/h1-2H,(H,11,12,13)", "smiles": "Clc1cc2c(NC(=O)C2=O)c(Cl)c1"}, {"compound_id": 3448281, "pref_name": "2-(3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-5-METHYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "IQRMHSWUTNJBON-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N4OS/c1-4-6-5-7(13(2)12-6)8-10-11-9(14-8)15-3/h5H,4H2,1-3H3", "smiles": "CCc1cc(c2oc(SC)nn2)n(C)n1"}, {"compound_id": 3194059, "pref_name": "1,1,1,3,5,7,7,7-OCTAMETHYL-3,5-BIS[3-(OXIRANYLMETHOXY)PROPYL]TETRASILOXANE", "inchikey": "JUWDVKFMBOWEOL-UHFFFAOYSA-N", "inchi": "InChI=1/C20H46O7Si4/c1-28(2,3)25-30(7,13-9-11-21-15-19-17-23-19)27-31(8,26-29(4,5)6)14-10-12-22-16-20-18-24-20/h19-20H,9-18H2,1-8H3", "smiles": "O(CCC[Si](O[Si](O[Si](C)(C)C)(C)CCCOCC1OC1)(O[Si](C)(C)C)C)CC2OC2"}, {"compound_id": 3239250, "pref_name": "AMMONIUM 1-ETHYL 2,7-DIHYDRO-3-METHYL-6-[(4-METHYL-2-SULPHONATOPHENYL)AMINO]-2,7-DIOXO-3H-DIBENZ[F,IJ]ISOQUINOLINE-1-CARBOXYLATE", "inchikey": "QVXNYPRHFHUQPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C27H22N2O7S.H3N/c1-4-36-27(32)24-21-15-7-5-6-8-16(15)25(30)22-18(11-12-19(23(21)22)29(3)26(24)31)28-17-10-9-14(2)13-20(17)37(33,34)35;/h5-13,28H,4H2,1-3H3,(H,33,34,35);1H3", "smiles": "O=C(OCC)C=1C(=O)N(C2=CC=C(NC3=CC=C(C=C3S(=O)(=O)[O-])C)C=4C(=O)C=5C=CC=CC5C1C24)C.[NH4+]"}, {"compound_id": 3241764, "pref_name": "3,5-DI-TERT-BUTYL-1,2-BENZOQUINONE", "inchikey": "NOUZOVBGCDDMSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3", "smiles": "CC(C)(C)C1=CC(=O)C(=O)C(=C1)C(C)(C)C"}, {"compound_id": 3446714, "pref_name": "2-(4-METHOXYPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-4-TRIMETHYLSILYL-2-BUTANOL", "inchikey": "UQUSELPXMXMCAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25N3O2Si/c1-21-15-7-5-14(6-8-15)16(20,9-10-22(2,3)4)11-19-13-17-12-18-19/h5-8,12-13,20H,9-11H2,1-4H3", "smiles": "COc1ccc(cc1)C(O)(CC[Si](C)(C)C)Cn2cncn2"}, {"compound_id": 3433376, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL 2,2-DIMETHYLBUTANOATE", "inchikey": "IVXHZHARLWYIIE-YVOARXGTSA-N", "inchi": "InChI=1S/C40H60O9/c1-10-23(3)34-26(6)17-18-39(49-34)21-30-20-29(48-39)16-15-25(5)33(47-37(43)38(8,9)11-2)24(4)13-12-14-28-22-45-35-32(41)27(7)19-31(36(42)46-30)40(28,35)44/h12-15,19,23-24,26,29-35,41,44H,10-11,16-18,20-22H2,1-9H3/b13-12+,25-15+,28-14+/t23?,24-,26-,29+,30-,31-,32+,33-,34+,35+,39+,40+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)C(C)(C)CC)[C@@H](C)\\C=C\\C=C\\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2"}, {"compound_id": 3252768, "pref_name": "CITRACONIC ACID", "inchikey": "HNEGQIOMVPPMNR-IHWYPQMZSA-N", "inchi": "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-", "smiles": "C/C(=C/C(=O)O)C(=O)O"}, {"compound_id": 3258922, "pref_name": "4-PROPYLANILINE", "inchikey": "OAPDPORYXWQVJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3,10H2,1H3", "smiles": "CCCc1ccc(N)cc1"}, {"compound_id": 3237161, "pref_name": "1-HEXANONE, 1-(2-FURANYL)-", "inchikey": "YUAYWSBSIJVIBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3", "smiles": "CCCCCC(=O)c1ccco1"}, {"compound_id": 2127889, "pref_name": "PR-104", "inchikey": "GZSOKPMDWVRVMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20BrN4O12PS/c1-33(28,29)31-7-5-17(4-2-15)13-11(14(20)16-3-6-30-32(25,26)27)8-10(18(21)22)9-12(13)19(23)24/h8-9H,2-7H2,1H3,(H,16,20)(H2,25,26,27)", "smiles": "CS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCOP(=O)(O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]"}, {"compound_id": 3231661, "pref_name": "4,8-DIMETHYLNON-7-EN-2-OL", "inchikey": "CUIWFRIESJGBPX-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H22O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,10-12H,5,7-8H2,1-4H3/t10-,11+/m0/s1", "smiles": "CC(O)CC(C)CCC=C(C)C"}, {"compound_id": 3444301, "pref_name": "4-FLOROPHENYLHYDRAZONO-1HTETRAZOL-5-YL-ACETONITRILE", "inchikey": "JNXXFTNBOWGMKV-MDWZMJQESA-N", "inchi": "InChI=1S/C9H6FN7/c10-6-1-3-7(4-2-6)12-13-8(5-11)9-14-16-17-15-9/h1-4,12H,(H,14,15,16,17)/b13-8+", "smiles": "Fc1ccc(N\\N=C(/C#N)\\c2nnn[nH]2)cc1"}, {"compound_id": 3209918, "pref_name": "DISODIUM 7-(ACETYLAMINO)-4-HYDROXY-3-[[2-METHYL-4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "AGXLHZIQAMAYBI-UHFFFAOYSA-L", "inchi": "InChI=1/C25H21N5O8S2.2Na/c1-14-11-19(28-27-17-3-7-20(8-4-17)39(33,34)35)6-10-22(14)29-30-24-23(40(36,37)38)13-16-12-18(26-15(2)31)5-9-21(16)25(24)32;;/h3-13,32H,1-2H3,(H,26,31)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])C=C3C)C2O)S(=O)(=O)[O-])C"}, {"compound_id": 3208460, "pref_name": "3-METHOXYPROPYNE", "inchikey": "YACFFSVYSPMSGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O/c1-3-4-5-2/h1H,4H2,2H3", "smiles": "COCC#C"}, {"compound_id": 3230454, "pref_name": "3-METHYLCYCLOTRIDECAN-1-ONE.", "inchikey": "CVMWCRDXSQGRSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)12-13/h13H,2-12H2,1H3", "smiles": "CC1CCCCCCCCCCC(=O)C1"}, {"compound_id": 3245946, "pref_name": "21-DEOXYCORTISOL", "inchikey": "LCZBQMKVFQNSJR-UJPCIWJBSA-N", "inchi": "InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1", "smiles": "O=C(C)C3(O)C2(CC(O)C4C1(/C(=CC(=O)CC1)CCC4C2CC3)C)C"}, {"compound_id": 3447597, "pref_name": "2-[1-(PHENOXYPHENYL)ETHYL]-3-METHYL-4H-PYRROLE[2,1-B]-[1.3]OXAZINE-4,8(8AH)-DIONE 8-OXIME", "inchikey": "FCRGQYVKIZANDE-FCDQGJHFSA-N", "inchi": "InChI=1S/C22H22N2O4/c1-14(16-7-6-10-18(13-16)27-17-8-4-3-5-9-17)20-15(2)21(25)24-12-11-19(23-26)22(24)28-20/h3-10,13-14,22,26H,11-12H2,1-2H3/b23-19+", "smiles": "CC(C1=C(C)C(=O)N2CC\\C(=N/O)\\C2O1)c3cccc(Oc4ccccc4)c3"}, {"compound_id": 3195675, "pref_name": "BROMOPHENYLMAGNESIUM", "inchikey": "ANRQGKOBLBYXFM-UHFFFAOYSA-M", "inchi": "InChI=1/C6H5.BrH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1/rC6H5BrMg/c7-8-6-4-2-1-3-5-6/h1-5H", "smiles": "Br[Mg]c1ccccc1"}, {"compound_id": 3456222, "pref_name": "2-METHOXY-6-METHYLPYRIMIDIN-4-YL DIMETHYLCARBAMATE", "inchikey": "APJRGFLHSREXHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O3/c1-6-5-7(11-8(10-6)14-4)15-9(13)12(2)3/h5H,1-4H3", "smiles": "COc1nc(C)cc(OC(=O)N(C)C)n1"}, {"compound_id": 3224504, "pref_name": "N,N-DIETHYL-3-HYDROXYPYRIDINE-2-CARBOXAMIDE MONOHYDROCHLORIDE", "inchikey": "NFPZMHCCSGBKPN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O2.ClH/c1-3-12(4-2)10(14)9-8(13)6-5-7-11-9;/h5-7,13H,3-4H2,1-2H3;1H", "smiles": "Cl.O=C(C1=NC=CC=C1O)N(CC)CC"}, {"compound_id": 3443216, "pref_name": "7-(4-BUTYLPIPERAZIN-1-YL)-1-(2,6-DIFLUOROPHENYL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "HEOQWUBPVUXYPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25F2N3O3/c1-2-3-9-27-10-12-28(13-11-27)16-7-8-17-21(14-16)29(15-18(23(17)30)24(31)32)22-19(25)5-4-6-20(22)26/h4-8,14-15H,2-3,9-13H2,1H3,(H,31,32)", "smiles": "CCCCN1CCN(CC1)c2ccc3C(=O)C(=CN(c3c2)c4c(F)cccc4F)C(=O)O"}, {"compound_id": 3195348, "pref_name": "3-BUTEN-2-ONE, 3-METHYL-4-PHENYL-", "inchikey": "BQJFBHBDOAIIGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8-", "smiles": "CC(=O)/C(=Cc1ccccc1)/C"}, {"compound_id": 2321625, "pref_name": "NOLATREXED", "inchikey": "XHWRWCSCBDLOLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)", "smiles": "Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1"}, {"compound_id": 3237953, "pref_name": "5-PHENYLFURAN-3(2H)-ONE", "inchikey": "QKXNLWXUAQHOQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c11-9-6-10(12-7-9)8-4-2-1-3-5-8/h1-6H,7H2", "smiles": "O=C1COC(=C1)c1ccccc1"}, {"compound_id": 3255599, "pref_name": "CAPSO", "inchikey": "INEWUCPYEUEQTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)", "smiles": "C1CCC(CC1)NCC(CS(=O)(=O)O)O"}, {"compound_id": 3224587, "pref_name": "DIETHYL ALLYLPHOSPHONATE", "inchikey": "YPJHXRAHMUKXAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15O3P/c1-4-7-11(8,9-5-2)10-6-3/h4H,1,5-7H2,2-3H3", "smiles": "CCOP(=O)(CC=C)OCC"}, {"compound_id": 3216987, "pref_name": "KETONE, 2,5-DIMETHYL-3-FURYL P-HYDROXYPHENYL", "inchikey": "SSAQWXVJZDVART-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c1-8-7-12(9(2)16-8)13(15)10-3-5-11(14)6-4-10/h3-7,14H,1-2H3", "smiles": "Cc1cc(C(=O)c2ccc(O)cc2)c(C)o1"}, {"compound_id": 3195531, "pref_name": "1-BUTYL-5-[(4-CHLORO-2-NITROPHENYL)AZO]-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "ORDLVUCAZCJSAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16ClN5O4/c1-3-4-7-22-16(24)12(9-19)10(2)15(17(22)25)21-20-13-6-5-11(18)8-14(13)23(26)27/h5-6,8,25H,3-4,7H2,1-2H3", "smiles": "N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(Cl)C=C2[N+](=O)[O-])C1C)CCCC"}, {"compound_id": 3439512, "pref_name": "2-CHLORO-N'-((5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)BENZOHYDRAZIDE", "inchikey": "MSKHSEHYZJVOBG-SRZZPIQSSA-N", "inchi": "InChI=1S/C18H14Cl2N4O/c1-12-15(17(20)24(23-12)13-7-3-2-4-8-13)11-21-22-18(25)14-9-5-6-10-16(14)19/h2-11H,1H3,(H,22,25)/b21-11+", "smiles": "Cc1nn(c(Cl)c1\\C=N\\NC(=O)c2ccccc2Cl)c3ccccc3"}, {"compound_id": 3207077, "pref_name": "5,9-DIMETHYLDECA-2,4,8-TRIENAL", "inchikey": "BSKPLLBQVGLMGO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h4-5,7-8,10H,6,9H2,1-3H3", "smiles": "O=CC=CC=C(C)CCC=C(C)C"}, {"compound_id": 3241072, "pref_name": "LEAD BIS(DIMETHYLDITHIOCARBAMATE)", "inchikey": "QGTHALAWFUFVCU-UHFFFAOYSA-L", "inchi": "InChI=1/2C3H7NS2.Pb.2H/c2*1-4(2)3(5)6;;;/h2*1-2H3,(H,5,6);;;/q;;+4;;/p-2/r2C3H7NS2.H2Pb/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);1H2/q;;+4/p-2", "smiles": "[Pb+2].S=C([S-])N(C)C.CN(C)C([S-])=S"}, {"compound_id": 3458360, "pref_name": "4-[6-(4-BROMOPHENYL)-3-(4-CHLOROPHENYL)-4-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "LPNRQYLITNWDLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H15BrClF3N4O2S/c26-16-5-1-14(2-6-16)21-13-20(25(28,29)30)22-23(15-3-7-17(27)8-4-15)33-34(24(22)32-21)18-9-11-19(12-10-18)37(31,35)36/h1-13H,(H2,31,35,36)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccc(Cl)cc3)c4c(cc(nc24)c5ccc(Br)cc5)C(F)(F)F"}, {"compound_id": 3225910, "pref_name": "((4-METHOXYBENZOYL)OXY)ACETIC ACID", "inchikey": "MZSAEUPZUUESSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O5/c1-14-8-4-2-7(3-5-8)10(13)15-6-9(11)12/h2-5H,6H2,1H3,(H,11,12)", "smiles": "COc1ccc(cc1)C(=O)OCC(=O)O"}, {"compound_id": 3201462, "pref_name": "2,6,6-TRIMETHYLCYCLOHEXENE-1-METHANOL", "inchikey": "QWNGCDQJLXENDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8-5-4-6-10(2,3)9(8)7-11/h11H,4-7H2,1-3H3", "smiles": "CC1=C(CO)C(C)(C)CCC1"}, {"compound_id": 3207946, "pref_name": "VINYLTRIS(1-METHOXY-2-PROPOXY)SILANE", "inchikey": "GIULZHHFWWUSIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O6Si/c1-8-12(15-5)18-21(11-4,19-13(9-2)16-6)20-14(10-3)17-7/h11-14H,4,8-10H2,1-3,5-7H3", "smiles": "CCC(OC)O[Si](OC(CC)OC)(OC(CC)OC)C=C"}, {"compound_id": 3204307, "pref_name": "IMPERICINE", "inchikey": "BSHYJFKVJJHKEM-YHIXLZKYSA-N", "smiles": "C[C@@H]1CN2C[C@H]3[C@@H]4C[C@H]5[C@H]([C@@H]4C[C@@H]([C@@H]3[C@H]([C@@H]2C=C1)C)O)C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O"}, {"compound_id": 3251920, "pref_name": "AMINES, C18 SATURATED 5 EO", "inchikey": "QBWHMRNBLJXMPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H59NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-21-23-32-25-27-34-28-26-33-24-22-31-20-18-29/h2-29H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3198709, "pref_name": "DECAHYDRO-1-METHOXY-4,8A,9,9-TETRAMETHYL-1,6-METHANONAPHTHALENE", "inchikey": "CHNNZHWOFUDAHP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O/c1-11-6-9-16(17-5)14(2,3)12-7-8-15(16,4)13(11)10-12/h11-13H,6-10H2,1-5H3", "smiles": "O(C)C12CCC(C)C3CC(CCC31C)C2(C)C"}, {"compound_id": 3215986, "pref_name": "SUGAMMADEX", "inchikey": "WHRODDIHRRDWEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)", "smiles": "OC1C(O)C2OC3OC(CSCCC(O)=O)C(OC4OC(CSCCC(O)=O)C(OC5OC(CSCCC(O)=O)C(OC6OC(CSCCC(O)=O)C(OC7OC(CSCCC(O)=O)C(OC8OC(CSCCC(O)=O)C(OC9OC(CSCCC(O)=O)C(OC1OC2CSCCC(O)=O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O"}, {"compound_id": 3260773, "pref_name": "1-NAPHTHALENEMETHANAMINE", "inchikey": "NVSYANRBXPURRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8,12H2", "smiles": "[NH3+]Cc1cccc2c1cccc2"}, {"compound_id": 3255811, "pref_name": "3-CYCLOHEXYLAMINOPROPIONIC ACID", "inchikey": "ATFRXUJCSMOJPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2/c11-9(12)6-7-10-8-4-2-1-3-5-8/h8,10H,1-7H2,(H,11,12)", "smiles": "OC(=O)CCNC1CCCCC1"}, {"compound_id": 3217544, "pref_name": "DIPHENYLCYCLOPROPENONE", "inchikey": "HCIBTBXNLVOFER-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H", "smiles": "O=C1C(=C1c1ccccc1)c1ccccc1"}, {"compound_id": 3255784, "pref_name": "METHANESULFONAMIDE, N-[2-[(2,6-DICYANO-4-METHYLPHENYL)AZO]-5-(DIPROPYLAMINO)PHENYL]-", "inchikey": "DYOVEOOVFVMXAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N6O2S/c1-5-9-28(10-6-2)19-7-8-20(21(13-19)27-31(4,29)30)25-26-22-17(14-23)11-16(3)12-18(22)15-24/h7-8,11-13,27H,5-6,9-10H2,1-4H3/b26-25+", "smiles": "CCCN(CCC)c1cc(NS(=O)(=O)C)c(cc1)N=Nc1c(cc(C)cc1C#N)C#N"}, {"compound_id": 3433672, "pref_name": "N-(2-METHYL-16-OXOOXACYCLOHEXADECAN-5-YL)-1-PHENYLMETHANESULFONAMIDE", "inchikey": "RNNGPENRYVCNLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H37NO4S/c1-20-17-18-22(24-29(26,27)19-21-13-9-8-10-14-21)15-11-6-4-2-3-5-7-12-16-23(25)28-20/h8-10,13-14,20,22,24H,2-7,11-12,15-19H2,1H3", "smiles": "CC1CCC(CCCCCCCCCCC(=O)O1)NS(=O)(=O)Cc2ccccc2"}, {"compound_id": 3444796, "pref_name": "2-METHYL-3-PHENYL-3H-QUINAZOLIN-4-ONE", "inchikey": "LGNHCOKGKIUFDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O/c1-11-16-14-10-6-5-9-13(14)15(18)17(11)12-7-3-2-4-8-12/h2-10H,1H3", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccccc3"}, {"compound_id": 3435224, "pref_name": "N5-(2-(BENZYLCARBAMOYL)-4-CHLORO-6-METHYLPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-N3-METHYL-1H-PYRAZOLE-3,5-DICARBOXAMIDE", "inchikey": "YEGWSBCHLGTVHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22Cl2N6O3/c1-15-11-17(27)12-18(24(35)31-14-16-7-4-3-5-8-16)22(15)32-26(37)21-13-20(25(36)29-2)33-34(21)23-19(28)9-6-10-30-23/h3-13H,14H2,1-2H3,(H,29,36)(H,31,35)(H,32,37)", "smiles": "CNC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NCc3ccccc3)n(n1)c4ncccc4Cl"}, {"compound_id": 2320511, "pref_name": "ERLOSAMIDE", "inchikey": "VPPJLAIAVCUEMN-GFCCVEGCSA-N", "inchi": "InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1", "smiles": "COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1"}, {"compound_id": 3242607, "pref_name": "ENICLOBRATE", "inchikey": "VKNSAVOURPMBRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24ClNO3/c1-3-24(2,23(27)28-17-20-5-4-14-26-16-20)29-22-12-8-19(9-13-22)15-18-6-10-21(25)11-7-18/h4-14,16H,3,15,17H2,1-2H3", "smiles": "CCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCc3cccnc3"}, {"compound_id": 3218483, "pref_name": "[D-ASP3,DHA7]MC-EE(OME)", "inchikey": "CKZSVUYCUATPFE-ZEHFFRFMSA-N", "inchi": "InChI=1S/C46H63N7O16/c1-24(21-25(2)35(68-6)22-29-11-9-8-10-12-29)13-14-30-26(3)40(59)52-33(45(64)65)15-18-36(54)47-27(4)41(60)48-28(5)42(61)51-32(16-19-38(56)57)44(63)53-34(46(66)67)23-37(55)49-31(43(62)50-30)17-20-39(58)69-7/h8-14,21,25-26,28,30-35H,4,15-20,22-23H2,1-3,5-7H3,(H,47,54)(H,48,60)(H,49,55)(H,50,62)(H,51,61)(H,52,59)(H,53,63)(H,56,57)(H,64,65)(H,66,67)/b14-13+,24-21+/t25-,26-,28+,30-,31-,32-,33+,34+,35-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCC(=O)OC)NC(=O)C[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3256863, "pref_name": "[1,1'-BIPHENYL]-4,4'-DICARBOXYLIC ACID", "inchikey": "NEQFBGHQPUXOFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)O"}, {"compound_id": 3226355, "pref_name": "ETHYL TRANS-4-HYDROXY-L-PROLINATE HYDROCHLORIDE", "inchikey": "HHXSZDXMSRXWJV-IBTYICNHSA-N", "inchi": "InChI=1S/C7H13NO3/c1-2-11-7(10)6-3-5(9)4-8-6/h5-6,8-9H,2-4H2,1H3/t5-,6-/m1/s1", "smiles": "Cl.CCOC(=O)C1CC(O)CN1"}, {"compound_id": 3443086, "pref_name": "6-METHYL-2-[(4-METHYLENE-5-OXO-2-PHENYL TETRAHYDROFURAN-2-YL)METHYL]-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "PRUOLPCDPJDLKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O4/c1-10-8-16(23-14(10)21,12-6-4-3-5-7-12)9-19-15(22)17-13(20)11(2)18-19/h3-7H,1,8-9H2,2H3,(H,17,20,22)", "smiles": "CC1=NN(CC2(CC(=C)C(=O)O2)c3ccccc3)C(=O)NC1=O"}, {"compound_id": 2123106, "pref_name": "AVATROMBOPAG MALEATE", "inchikey": "MISPBGHDNZYFNM-BTJKTKAUSA-N", "inchi": "InChI=1S/C29H34Cl2N6O3S2.C4H4O4/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40;5-3(6)1-2-4(7)8/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38);1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3460169, "pref_name": "3-(4-(4-BROMOPHENYL)-3-PHENYLTHIAZOL-2(3H)-YLIDENEAMINO)-2,5-DIMETHYL-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "CUSATYRVISRBMV-COOPMVRXSA-N", "inchi": "InChI=1S/C24H18BrN5O2S2/c1-13-19-22(34-20(13)21(26)31)27-14(2)30(23(19)32)28-24-29(17-6-4-3-5-7-17)18(12-33-24)15-8-10-16(25)11-9-15/h3-12H,1-2H3,(H2,26,31)/b28-24-", "smiles": "CC1=Nc2sc(C(=O)N)c(C)c2C(=O)N1\\N=C\\3/SC=C(N3c4ccccc4)c5ccc(Br)cc5"}, {"compound_id": 3236170, "pref_name": "STEARIC ACID, COPPER SALT", "inchikey": "YVENFKCVDQUMMA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O2.Cu/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1", "smiles": "[Cu].OC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3216785, "pref_name": "2,4,5-TRIFLUOROBENZOIC ACID", "inchikey": "AKAMNXFLKYKFOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)", "smiles": "OC(=O)c1c(F)cc(F)c(F)c1"}, {"compound_id": 3210323, "pref_name": "4'-METHYL-2 , 3 , 4 , 5-TETRACHLOROBIPHENYL", "inchikey": "LAMYSWZCUXQQPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl4/c1-7-2-4-8(5-3-7)9-6-10(14)12(16)13(17)11(9)15/h2-6H,1H3", "smiles": "Cc1ccc(cc1)c2cc(Cl)c(Cl)c(Cl)c2Cl"}, {"compound_id": 3460064, "pref_name": "2-(BENZO[1,3]DIOXOL-5-YL-HYDROXY-METHYL)-4-[2-(3,4-DIMETHOXY-PHENYL)-ETHYLAMINO]-BUTYRIC ACID METHYL ESTER", "inchikey": "VLBJXOFIFFPPNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO7/c1-26-17-6-4-14(10-19(17)27-2)8-9-23-12-16(22(25)28-3)21(24)15-5-7-18-20(11-15)30-13-29-18/h4-7,10-11,16,21,23-24H,8-9,12-13H2,1-3H3", "smiles": "COC(=O)C(CNCCc1ccc(OC)c(OC)c1)C(O)c2ccc3OCOc3c2"}, {"compound_id": 2321591, "pref_name": "GUANETHIDINE", "inchikey": "ACGDKVXYNVEAGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)", "smiles": "N=C(N)NCCN1CCCCCCC1"}, {"compound_id": 3448964, "pref_name": "N-(1-ACETYL-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "DXFFSYLVVIMORD-KAMYIIQDSA-N", "inchi": "InChI=1S/C11H12ClN5O3/c1-8(18)16-5-4-15(11(16)14-17(19)20)7-9-2-3-10(12)13-6-9/h2-3,6H,4-5,7H2,1H3/b14-11-", "smiles": "CC(=O)N1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-]"}, {"compound_id": 3235235, "pref_name": "5-BENZOYLURIDINE", "inchikey": "ANFJQBUYDIHRPP-BPGGGUHBSA-N", "inchi": "InChI=1S/C16H16N2O7/c19-7-10-12(21)13(22)15(25-10)18-6-9(14(23)17-16(18)24)11(20)8-4-2-1-3-5-8/h1-6,10,12-13,15,19,21-22H,7H2,(H,17,23,24)/t10-,12-,13-,15+/m1/s1", "smiles": "OCC1OC(C(O)C1O)n1cc(C(=O)c2ccccc2)c(=O)[nH]c1=O"}, {"compound_id": 3460172, "pref_name": "(2Z,4Z)-N-(3-FLUOROPHENYL)-8-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "LXHIVCWFCQNEOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13FN4S/c1-11-5-6-16-12(7-11)8-13-10-20-23-18(24-17(13)22-16)21-15-4-2-3-14(19)9-15/h2-10H,1H3,(H,21,23)", "smiles": "Cc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4cccc(F)c4"}, {"compound_id": 3251600, "pref_name": "1-AMINO-4,5-DIHYDROXY-8-NITROANTHRAQUINONE", "inchikey": "XHTBQEDDFNUDSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O6/c15-5-1-3-7(17)11-9(5)13(19)10-6(16(21)22)2-4-8(18)12(10)14(11)20/h1-4,17-18H,15H2", "smiles": "Nc1c2C(=O)c3c(c(O)ccc3[N+](=O)[O-])C(=O)c2c(O)cc1"}, {"compound_id": 3444619, "pref_name": "(Z)-9-(4-AMINO-2-BUTENYL)-2,6-DIAMINOPURINE", "inchikey": "XBWQGQWWDALCAG-UPHRSURJSA-N", "inchi": "InChI=1S/C9H13N7/c10-3-1-2-4-16-5-13-6-7(11)14-9(12)15-8(6)16/h1-2,5H,3-4,10H2,(H4,11,12,14,15)/b2-1-", "smiles": "NC\\C=C/Cn1cnc2c(N)nc(N)nc12"}, {"compound_id": 3222700, "pref_name": "ACETYLPHTHALIC ACID", "inchikey": "QFNYIIZQJHOGII-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O5/c1-5(11)6-3-2-4-7(9(12)13)8(6)10(14)15/h2-4H,1H3,(H,12,13)(H,14,15)", "smiles": "CC(=O)C1=C(C(O)=O)C(=CC=C1)C(O)=O"}, {"compound_id": 3449989, "pref_name": "N-((4,5-DIMETHOXY-2-METHYL-3,6-DIOXOCYCLOHEXA-1,4-DIENYL)METHYL)-N-METHYLUNDECANAMIDE", "inchikey": "RUTYTTWZQQJIMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35NO5/c1-6-7-8-9-10-11-12-13-14-18(24)23(3)15-17-16(2)19(25)21(27-4)22(28-5)20(17)26/h6-15H2,1-5H3", "smiles": "CCCCCCCCCCC(=O)N(C)CC1=C(C)C(=O)C(=C(OC)C1=O)OC"}, {"compound_id": 3235575, "pref_name": "1-{[4-(9H-BETA-CARBOLIN-9-YL)ANILINO]OXY}ETHAN-1-ONE", "inchikey": "DJMGXUFTFWIYEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O2/c1-13(23)24-21-14-6-8-15(9-7-14)22-18-5-3-2-4-16(18)17-10-11-20-12-19(17)22/h2-12,21H,1H3", "smiles": "CC(=O)ONc1ccc(cc1)n1c2ccccc2c2ccncc12"}, {"compound_id": 3226217, "pref_name": "[D-ASP3,ADMADDA5]MC-HTYR", "inchikey": "NHGHJQQZDIDSCY-SNWASLKVSA-N", "inchi": "InChI=1S/C53H72N10O14/c1-29(26-30(2)43(77-34(6)64)27-36-12-9-8-10-13-36)15-21-38-31(3)46(68)61-41(51(73)74)23-24-45(67)63(7)33(5)48(70)57-32(4)47(69)60-40(22-18-35-16-19-37(65)20-17-35)50(72)62-42(52(75)76)28-44(66)58-39(49(71)59-38)14-11-25-56-53(54)55/h8-10,12-13,15-17,19-21,26,30-32,38-43,65H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,57,70)(H,58,66)(H,59,71)(H,60,69)(H,61,68)(H,62,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32+,38-,39-,40-,41+,42+,43-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@H](C)C1=O)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC(C)=O)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3206769, "pref_name": "(E)-4-(1,4,8-TRIMETHYL-3,7-NONADIENYL)PYRIDINE", "inchikey": "KULYGLRIZQIANR-OVCLIPMQSA-N", "inchi": "InChI=1/C17H25N/c1-14(2)6-5-7-15(3)8-9-16(4)17-10-12-18-13-11-17/h6,8,10-13,16H,5,7,9H2,1-4H3", "smiles": "N=1C=CC(=CC1)C(C)CC=C(C)CCC=C(C)C"}, {"compound_id": 3226683, "pref_name": "1-(TRIMETHYLOXIRANYL)-ETHANONE", "inchikey": "WBHTXOSVODIGTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-5(8)7(4)6(2,3)9-7/h1-4H3", "smiles": "CC(=O)C1(C)OC1(C)C"}, {"compound_id": 3452469, "pref_name": "4-(MORPHOLIN-4-YL)-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE", "inchikey": "ACKJOUNORABCHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N5O/c1-2-4-12(5-3-1)20-15-13(10-18-20)14(16-11-17-15)19-6-8-21-9-7-19/h1-5,10-11H,6-9H2", "smiles": "C1CN(CCO1)c2ncnc3c2cnn3c4ccccc4"}, {"compound_id": 3193769, "pref_name": "BENZOIC ACID, 2,3,4,5-TETRACHLORO-6-[4-(DIETHYLAMINO)-2-METHYLBENZOYL]-", "inchikey": "NCXVXMAFSITODE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17Cl4NO3/c1-4-24(5-2)10-6-7-11(9(3)8-10)18(25)12-13(19(26)27)15(21)17(23)16(22)14(12)20/h6-8H,4-5H2,1-3H3,(H,26,27)", "smiles": "CCN(CC)c1cc(C)c(cc1)C(=O)c1c(C(=O)O)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3443222, "pref_name": "7-(3,5-DIMETHYLPIPERAZIN-1-YL)-4-OXO-1-PROPYL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "QBESLSOIJXVULU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O3/c1-4-7-21-11-16(19(24)25)18(23)15-6-5-14(8-17(15)21)22-9-12(2)20-13(3)10-22/h5-6,8,11-13,20H,4,7,9-10H2,1-3H3,(H,24,25)", "smiles": "CCCN1C=C(C(=O)O)C(=O)c2ccc(cc12)N3CC(C)NC(C)C3"}, {"compound_id": 3434106, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-ISOPROPOXY-N,1-DIMETHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "QEOOEUBQISOEHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN4O3/c1-11(2)24-15-8-6-13(21(22)23)16(20(15)4)19(3)10-12-5-7-14(17)18-9-12/h5,7,9,11,15H,6,8,10H2,1-4H3", "smiles": "CC(C)OC1CCC(=C(N(C)Cc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 2125868, "pref_name": "ATOGEPANT", "inchikey": "QIVUCLWGARAQIO-OLIXTKCUSA-N", "inchi": "InChI=1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1", "smiles": "C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F"}, {"compound_id": 3224093, "pref_name": "TIAMETONIUM IODIDE", "inchikey": "DNGWFBRFKCEWOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H30N2S/c1-7-13(3,4)9-11-15-12-10-14(5,6)8-2/h7-12H2,1-6H3/q+2", "smiles": "[I-].[I-].CC[N+](C)(C)CCSCC[N+](C)(C)CC"}, {"compound_id": 3227937, "pref_name": "TETRAMETHYLAMMONIUM HYDROXIDE", "inchikey": "WGTYBPLFGIVFAS-UHFFFAOYSA-M", "smiles": "[O-H].C[N+](C)(C)C"}, {"compound_id": 3443530, "pref_name": "2-BENZOYL-5-CHLOROBENZOIC ACID", "inchikey": "LSVPCSOPJGPTNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClO3/c15-10-6-7-11(12(8-10)14(17)18)13(16)9-4-2-1-3-5-9/h1-8H,(H,17,18)", "smiles": "OC(=O)c1cc(Cl)ccc1C(=O)c2ccccc2"}, {"compound_id": 3442497, "pref_name": "3-(3,5-DIMETHYLHEXYLAMINO)-3-((3AR,5S,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)PROPANOIC ACID", "inchikey": "PQWSTYMWWPTFKP-RWURLNPRSA-N", "inchi": "InChI=1S/C19H35NO6/c1-11(2)9-12(3)7-8-20-13(10-14(21)22)15-16(23-6)17-18(24-15)26-19(4,5)25-17/h11-13,15-18,20H,7-10H2,1-6H3,(H,21,22)/t12?,13?,15-,16-,17+,18+/m0/s1", "smiles": "CO[C@H]1[C@@H](O[C@@H]2OC(C)(C)O[C@H]12)C(CC(=O)O)NCCC(C)CC(C)C"}, {"compound_id": 3244923, "pref_name": "CASTANOSPERMINE", "inchikey": "JDVVGAQPNNXQDW-TVNFTVLESA-N", "inchi": "InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1", "smiles": "O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O"}, {"compound_id": 3247872, "pref_name": "OXABREXINE", "inchikey": "RMBSXTDJPPLMFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25Br2NO3/c1-3-23-17(22)12-24-18-13(9-14(19)10-16(18)20)11-21(2)15-7-5-4-6-8-15/h9-10,15H,3-8,11-12H2,1-2H3", "smiles": "CCOC(=O)COc1c(Br)cc(Br)cc1CN(C)C2CCCCC2"}, {"compound_id": 2123337, "pref_name": "CARMUSTINE", "inchikey": "DLGOEMSEDOSKAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)", "smiles": "O=NN(CCCl)C(=O)NCCCl"}, {"compound_id": 3221182, "pref_name": "(PERFLUORO-5-METHYLHEXYL)ETHYL 2-METHYLPROP-2-ENOATE", "inchikey": "SAIYGCOTLRCBJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F15O2/c1-5(2)6(29)30-4-3-7(14,15)9(17,18)11(21,22)10(19,20)8(16,12(23,24)25)13(26,27)28/h1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3452388, "pref_name": "2-(3-(3,4-DIMETHOXYPHENYL)-5-(5-(4-NITROPHENYL)FURAN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-4-(4-NITROPHENYL)THIAZOLE", "inchikey": "RDVYYEKPPLLDAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H23N5O7S/c1-40-28-12-7-20(15-29(28)41-2)23-16-25(27-14-13-26(42-27)19-5-10-22(11-6-19)35(38)39)33(32-23)30-31-24(17-43-30)18-3-8-21(9-4-18)34(36)37/h3-15,17,25H,16H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2=NN(C(C2)c3oc(cc3)c4ccc(cc4)[N+](=O)[O-])c5nc(cs5)c6ccc(cc6)[N+](=O)[O-]"}, {"compound_id": 3452364, "pref_name": "4-(2-CHLOROBENZYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "KBFNAMAUJCVGDY-GRSHGNNSSA-N", "inchi": "InChI=1S/C17H10ClNO2/c18-14-8-4-1-5-11(14)10-19-15-9-16(20)17(21)13-7-3-2-6-12(13)15/h1-10H/b19-10-", "smiles": "Clc1ccccc1\\C=N/C2=CC(=O)C(=O)c3ccccc23"}, {"compound_id": 3211783, "pref_name": "N-ETHYLHEXANE-1,6-DIAMINE", "inchikey": "GODRGSBJTFNCPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2/c1-2-10-8-6-4-3-5-7-9/h10H,2-9H2,1H3", "smiles": "CCNCCCCCCN"}, {"compound_id": 2320273, "pref_name": "AZD-5438", "inchikey": "WJRRGYBTGDJBFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)", "smiles": "Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C"}, {"compound_id": 3219908, "pref_name": "ACETATO DE CALCIO", "inchikey": "XQKKWWCELHKGKB-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2", "smiles": "O.[Ca++].CC([O-])=O.CC([O-])=O"}, {"compound_id": 3209067, "pref_name": "4-[[5-[[4-[(2-CARBOXY-4-SULPHOPHENYL)AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "OEXWFTBEVWOXEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H18ClN9O14S3/c27-24-30-25(32-26(31-24)29-16-7-6-14(52(45,46)47)10-15(16)22(38)39)28-11-1-8-18(53(48,49)50)17(9-11)33-34-19-20(23(40)41)35-36(21(19)37)12-2-4-13(5-3-12)51(42,43)44/h1-10,19H,(H,38,39)(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,28,29,30,31,32)", "smiles": "O=C(O)C1=CC(=CC=C1NC=2N=C(Cl)N=C(N2)NC3=CC=C(C(N=NC4C(=O)N(N=C4C(=O)O)C5=CC=C(C=C5)S(=O)(=O)O)=C3)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3259535, "pref_name": "PERFLUOROHEXANESULFONATE", "inchikey": "QZHDEAJFRJCDMF-UHFFFAOYSA-M", "inchi": "InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)/p-1", "smiles": "[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3239477, "pref_name": "2,3,4,5-TETRACHLORONITROBENZENE", "inchikey": "MTBYTWZDRVOMBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HCl4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H", "smiles": "[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1"}, {"compound_id": 3223327, "pref_name": "HEPTAMINOL", "inchikey": "LREQLEBVOXIEOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3", "smiles": "CC(N)CCCC(C)(C)O"}, {"compound_id": 3202713, "pref_name": "1,2-ETHANEDIAMINE, N,N,N',N'-TETRAPROPYL-", "inchikey": "HVBXZPOGJMBMLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H32N2/c1-5-9-15(10-6-2)13-14-16(11-7-3)12-8-4/h5-14H2,1-4H3", "smiles": "CCCN(CCC)CCN(CCC)CCC"}, {"compound_id": 3256369, "pref_name": "BUTYL [[(DIMETHYLAMINO)THIOXOMETHYL]THIO]ACETATE", "inchikey": "TZTFPVOIMLPAMR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NO2S2/c1-4-5-6-12-8(11)7-14-9(13)10(2)3/h4-7H2,1-3H3", "smiles": "O=C(OCCCC)CSC(=S)N(C)C"}, {"compound_id": 3443816, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(4-METHOXYPHENYL)AMIDE", "inchikey": "DAXJHHGKVRNIMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClN3O4/c1-30-14-6-4-13(5-7-14)25-22(29)17-12-26(9-10-27)20-15-3-2-8-24-19(15)18(23)11-16(20)21(17)28/h2-8,11-12,27H,9-10H2,1H3,(H,25,29)", "smiles": "COc1ccc(NC(=O)C2=CN(CCO)c3c(cc(Cl)c4ncccc34)C2=O)cc1"}, {"compound_id": 3195015, "pref_name": "4-[4-(4-HYDROXYPHENYLAZO)PHENYLAMINO]-3-NITROBENZENESULFONATE", "inchikey": "NJZJAPNMEQCNHY-QZQOTICOSA-N", "inchi": "InChI=1S/C18H14N4O6S/c23-15-7-5-14(6-8-15)21-20-13-3-1-12(2-4-13)19-17-10-9-16(29(26,27)28)11-18(17)22(24)25/h1-11,19,23H,(H,26,27,28)/b21-20+", "smiles": "Oc1ccc(cc1)N=Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)S(O)(=O)=O)cc1"}, {"compound_id": 3451791, "pref_name": "2-(P-FLUOROPHENYLDIAZO)MALONIC ACID", "inchikey": "WZOLTRCGPCLMFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9FN2O4/c10-5-1-3-6(4-2-5)11-12-7(8(13)14)9(15)16/h1-4,7,11-12H,(H,13,14)(H,15,16)", "smiles": "OC(=O)C(NNc1ccc(F)cc1)C(=O)O"}, {"compound_id": 3437843, "pref_name": "1-(3-CHLOROPHENYL)-3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-AMINE", "inchikey": "KOZPTYXSDZIOTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2N3/c16-11-6-4-10(5-7-11)14-9-15(18)20(19-14)13-3-1-2-12(17)8-13/h1-9H,18H2", "smiles": "Nc1cc(nn1c2cccc(Cl)c2)c3ccc(Cl)cc3"}, {"compound_id": 3220941, "pref_name": "12-HYDROXY-N-OCTADECYLOCTADECAN-1-AMIDE", "inchikey": "XJOOKFNMTRPLEG-UHFFFAOYSA-N", "inchi": "InChI=1/C36H73NO2/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-26-30-34-37-36(39)33-29-25-22-19-18-21-24-28-32-35(38)31-27-8-6-4-2/h35,38H,3-34H2,1-2H3,(H,37,39)", "smiles": "O=C(NCCCCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3446798, "pref_name": "4-HYDROXY-6-(2-PHENYLETHYL)-2H-PYRAN-2-ONE", "inchikey": "LRLHYVOJDHICAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c14-11-8-12(16-13(15)9-11)7-6-10-4-2-1-3-5-10/h1-5,8-9,14H,6-7H2", "smiles": "OC1=CC(=O)OC(=C1)CCc2ccccc2"}, {"compound_id": 3458844, "pref_name": "4-((2-(3-BROMOPHENYL)-1H-BENZO[D]IMIDAZOL-1-YL)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "AEPULGMFMQJQNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17BrN4O3/c1-30-18-11-9-17(10-12-18)28-21(23(29)31-26-28)14-27-20-8-3-2-7-19(20)25-22(27)15-5-4-6-16(24)13-15/h2-13H,14H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5cccc(Br)c5"}, {"compound_id": 3203760, "pref_name": "[D-ASP3,(E)-DHB7]MC-HTYR", "inchikey": "VRSPDCJDWOZKSK-FDUALHMESA-N", "inchi": "InChI=1S/C52H72N10O13/c1-7-36-47(68)56-32(5)46(67)60-39(22-18-33-16-19-35(63)20-17-33)49(70)62-41(51(73)74)28-44(65)58-38(14-11-25-55-52(53)54)48(69)59-37(31(4)45(66)61-40(50(71)72)23-24-43(64)57-36)21-15-29(2)26-30(3)42(75-6)27-34-12-9-8-10-13-34/h7-10,12-13,15-17,19-21,26,30-32,37-42,63H,11,14,18,22-25,27-28H2,1-6H3,(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,29-26+,36-7+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)C(=CC)/NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3211010, "pref_name": "TIADENOL [INN:DCF]", "inchikey": "WRCITXQNXAIKLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O2S2/c15-9-13-17-11-7-5-3-1-2-4-6-8-12-18-14-10-16/h15-16H,1-14H2", "smiles": "OCCSCCCCCCCCCCSCCO"}, {"compound_id": 3246440, "pref_name": "4-METHYL-3-NITROBENZOYL CHLORIDE", "inchikey": "DXMHBBURYDVYAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3", "smiles": "Cc1ccc(cc1[N+](=O)[O-])C(=O)Cl"}, {"compound_id": 3454798, "pref_name": "ETHYL 1,3,5,5-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBOXYLATE", "inchikey": "JGQNQGSOMTWSOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O2/c1-6-19-16(18)15-11(2)10-14-13(12(15)3)8-7-9-17(14,4)5/h10H,6-9H2,1-5H3", "smiles": "CCOC(=O)c1c(C)cc2c(CCCC2(C)C)c1C"}, {"compound_id": 3428831, "pref_name": "N-[4-(3-BENZYL-5-ETHYLSULFANYL-[1,2,4]TRIAZOL-4-YLMETHYL)-PHENYL]-PHTHALAMIC ACID ", "inchikey": "XAZOKVYOPNFGTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N4O3S/c1-2-34-26-29-28-23(16-18-8-4-3-5-9-18)30(26)17-19-12-14-20(15-13-19)27-24(31)21-10-6-7-11-22(21)25(32)33/h3-15H,2,16-17H2,1H3,(H,27,31)(H,32,33)", "smiles": "CCSc1nnc(Cc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3257387, "pref_name": "DIPHOSPHORIC ACID, COMPOUND WITH 1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "XZTOTRSSGPPNTB-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6N6.H4O7P2/c4-1-7-2(5)9-3(6)8-1;1-8(2,3)7-9(4,5)6/h(H6,4,5,6,7,8,9);(H2,1,2,3)(H2,4,5,6)", "smiles": "Nc1nc(N)nc(N)n1.OP(=O)(O)OP(=O)(O)O"}, {"compound_id": 3209357, "pref_name": "ETHYL 2,3-EPOXYBUTYRATE", "inchikey": "VYXHEFOZRVPJRK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O3/c1-3-8-6(7)5-4(2)9-5/h4-5H,3H2,1-2H3", "smiles": "O=C(OCC)C1OC1C"}, {"compound_id": 2126831, "pref_name": "GEFARNATE", "inchikey": "ZPACYDRSPFRDHO-ROBAGEODSA-N", "inchi": "InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\\C)CCC=C(C)C"}, {"compound_id": 3220544, "pref_name": "4-ETHYL 1-METHYL 3-OXOPIPERIDINE-1,4-DICARBOXYLATE", "inchikey": "PTKLDHADMDDGDN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO5/c1-3-16-9(13)7-4-5-11(6-8(7)12)10(14)15-2/h7H,3-6H2,1-2H3", "smiles": "O=C(OC)N1CC(=O)C(C(=O)OCC)CC1"}, {"compound_id": 3247289, "pref_name": "3-HYDROXYFLUORENE", "inchikey": "PVUBSZGNXLNTLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8,14H,7H2", "smiles": "C1C2=C(C=C(C=C2)O)C3=CC=CC=C31"}, {"compound_id": 3196949, "pref_name": "4-BUTOXYBENZOIC ACID", "inchikey": "LAUFPZPAKULAGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)", "smiles": "CCCCOc1ccc(cc1)C(=O)O"}, {"compound_id": 3220788, "pref_name": "BENZOYL CHLORIDE, 3-[[[2,3-BIS(ACETYLOXY)PROPYL]AMINO]CARBONYL]-2,4,6-TRIIODO-5-[(2-METHOXYACETYL)AMINO]-", "inchikey": "XQIOTXLQVLNJHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClI3N2O8/c1-7(25)31-5-9(32-8(2)26)4-23-18(29)12-13(20)11(17(19)28)14(21)16(15(12)22)24-10(27)6-30-3/h9H,4-6H2,1-3H3,(H,23,29)(H,24,27)", "smiles": "COCC(=O)Nc1c(I)c(C(Cl)=O)c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c1I"}, {"compound_id": 3197374, "pref_name": "4,6-DIHYDROXY-N,1-DIMETHYL-2-OXO-N-PHENYL-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "TXDLBIHXLIOKOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O4/c1-19(11-6-4-3-5-7-11)17(23)15-16(22)13-10-12(21)8-9-14(13)20(2)18(15)24/h3-10,21-22H,1-2H3", "smiles": "CN(c1ccccc1)C(=O)c1c(c2cc(ccc2n(C)c1=O)O)O"}, {"compound_id": 3219825, "pref_name": "3-ETHYL-2-[7-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)HEPTA-1,3,5-TRIENYL]BENZOTHIAZOLIUM IODIDE", "inchikey": "OYVFJKVYVDYPFV-UHFFFAOYSA-M", "inchi": "InChI=1/C25H25N2S2.HI/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].S1C=2C=CC=CC2N(C1=CC=CC=CC=CC=3SC=4C=CC=CC4[N+]3CC)CC"}, {"compound_id": 2128708, "pref_name": "XALIPRODEN", "inchikey": "WJJYZXPHLSLMGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2", "smiles": "FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1"}, {"compound_id": 3454354, "pref_name": "N-(PYRIDIN-3-YLMETHYL)ETHANAMINE", "inchikey": "SGROJTFSHJVVSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-2-9-6-8-4-3-5-10-7-8/h3-5,7,9H,2,6H2,1H3", "smiles": "CCNCc1cccnc1"}, {"compound_id": 3233501, "pref_name": "SOLASODINE", "inchikey": "KWVISVAMQJWJSZ-VKROHFNGSA-N", "inchi": "InChI=1/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3", "smiles": "OC1CC2=CCC3C(CCC4(C)C3CC5OC6(NCC(C)CC6)C(C)C54)C2(C)CC1"}, {"compound_id": 3208966, "pref_name": "3-[(4-FORMYLPHENYL)METHYLAMINO]PROPIONONITRILE", "inchikey": "DNRTTXXWWAKULZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O/c1-13(8-2-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,8H2,1H3", "smiles": "N#CCCN(C1=CC=C(C=O)C=C1)C"}, {"compound_id": 3254423, "pref_name": "2-PHENYLPENT-3-ENAL", "inchikey": "ATYUEOYJIQYTAG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h2-9,11H,1H3", "smiles": "O=CC(C=CC)C=1C=CC=CC1"}, {"compound_id": 3445599, "pref_name": "6,8-DIBROMO-3-(4-ETHOXYBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "CXTRBMGVNXVFOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Br2N3O2S/c1-2-30-17-9-6-10-18-20(17)27-23(31-18)28-21(13-7-4-3-5-8-13)26-19-15(22(28)29)11-14(24)12-16(19)25/h3-12H,2H2,1H3", "smiles": "CCOc1cccc2sc(nc12)N3C(=O)c4cc(Br)cc(Br)c4N=C3c5ccccc5"}, {"compound_id": 3205775, "pref_name": "2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 1,3-DIMETHYL-", "inchikey": "VVSASNKOFCZVES-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3", "smiles": "CN1C(=O)CC(=O)N(C)C1=O"}, {"compound_id": 3197806, "pref_name": "(4-ETHYLPHENYL)UREA", "inchikey": "PCKCTBMQZSHNNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O/c1-2-7-3-5-8(6-4-7)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)", "smiles": "CCc1ccc(NC(=O)N)cc1"}, {"compound_id": 3195168, "pref_name": "5-NITROURACIL", "inchikey": "TUARVSWVPPVUGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)", "smiles": "[O-][N+](=O)c1c[nH]c(=O)[nH]c1=O"}, {"compound_id": 3247511, "pref_name": "BENZYLTRIS(2-HYDROXYETHYL)AMMONIUM CHLORIDE", "inchikey": "VTHIOEPDLCDHLH-UHFFFAOYSA-M", "inchi": "InChI=1/C13H22NO3.ClH/c15-9-6-14(7-10-16,8-11-17)12-13-4-2-1-3-5-13;/h1-5,15-17H,6-12H2;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](CC=1C=CC=CC1)(CCO)CCO"}, {"compound_id": 3235704, "pref_name": "5,6,7,8,10,10-HEXACHLORO-3A,4,4A,5,8,8A,9,9A-OCTAHYDRO-5,8-METHANONAPHTHO[2,3-C]FURAN-1,3-DIONE", "inchikey": "WGLYADVYCJUFAY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8Cl6O3/c14-7-8(15)12(17)6-2-4-3(9(20)22-10(4)21)1-5(6)11(7,16)13(12,18)19/h3-6H,1-2H2", "smiles": "O=C1OC(=O)C2CC3C(CC12)C4(Cl)C(Cl)=C(Cl)C3(Cl)C4(Cl)Cl"}, {"compound_id": 3221583, "pref_name": "5-(2-BROMOACETYL)-1,3-PHENYLENE DIACETATE", "inchikey": "GXTZIQJXSCEEMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11BrO5/c1-7(14)17-10-3-9(12(16)6-13)4-11(5-10)18-8(2)15/h3-5H,6H2,1-2H3", "smiles": "CC(=O)Oc1cc(cc(OC(=O)C)c1)C(=O)CBr"}, {"compound_id": 3192930, "pref_name": "3-BUTEN-2-ONE, 4-CYCLOHEXYL-", "inchikey": "PZJXLLHDHUDWFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-9(11)7-8-10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3/b8-7+", "smiles": "CC(=O)/C=C/C1CCCCC1"}, {"compound_id": 3449107, "pref_name": "10,11-EPOXY-4-HYDROXY TREMETONE", "inchikey": "UAVACTVIORNYBH-JTDNENJMSA-N", "inchi": "InChI=1S/C13H14O4/c1-7(14)8-3-4-10-9(12(8)15)5-11(17-10)13(2)6-16-13/h3-4,11,15H,5-6H2,1-2H3/t11-,13?/m1/s1", "smiles": "CC(=O)c1ccc2O[C@H](Cc2c1O)C3(C)CO3"}, {"compound_id": 3428535, "pref_name": "PIPERTRAMINE", "inchikey": "HECAWZFPXYNICY-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H70N4O2/c1-49-43-15-9-7-13-41(43)35-47-31-21-39(22-32-47)37-17-27-45(28-18-37)25-11-5-3-4-6-12-26-46-29-19-38(20-30-46)40-23-33-48(34-24-40)36-42-14-8-10-16-44(42)50-2/h7-10,13-16,37-40H,3-6,11-12,17-36H2,1-2H3", "smiles": "COc1ccccc1CN2CCC(CC2)C3CCN(CCCCCCCCN4CCC(CC4)C5CCN(Cc6ccccc6OC)CC5)CC3"}, {"compound_id": 3434681, "pref_name": "1-(3-OXOBUTYL)-2-NITROIMINOIMIDAZOLIDINE", "inchikey": "GQBLDYOQWGEVSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N4O3/c1-6(12)2-4-10-5-3-8-7(10)9-11(13)14/h2-5H2,1H3,(H,8,9)", "smiles": "CC(=O)CCN1CCN/C/1=N\\[N+](=O)[O-]"}, {"compound_id": 3230814, "pref_name": "BENZAMIDE, N-[5-[BIS(2-HYDROXYETHYL)AMINO]-2-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]-", "inchikey": "NGQZKLOOMICCSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN5O5/c24-19-14-18(29(33)34)7-8-20(19)26-27-21-9-6-17(28(10-12-30)11-13-31)15-22(21)25-23(32)16-4-2-1-3-5-16/h1-9,14-15,30-31H,10-13H2,(H,25,32)/b27-26+", "smiles": "OCCN(CCO)c1cc(NC(=O)c2ccccc2)c(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3436090, "pref_name": "(R)-ETHYL 5-AMINO-4-(2-CHLOROPYRIDIN-3-YL)-2-METHYL-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "ZBPUYRSHNGEABX-INIZCTEOSA-N", "inchi": "InChI=1S/C21H22ClN3O3/c1-3-27-21(26)15-11(2)28-20-17(16(15)13-8-6-10-24-19(13)22)18(23)12-7-4-5-9-14(12)25-20/h6,8,10,16H,3-5,7,9H2,1-2H3,(H2,23,25)/t16-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4cccnc4Cl"}, {"compound_id": 3219394, "pref_name": "ANETHOFURAN", "inchikey": "KBPPPUZMFQKLNP-UTLUCORTSA-N", "inchi": "InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9+,10+/m1/s1", "smiles": "C[C@@H]1CO[C@H]2C=C(C)CC[C@@H]12"}, {"compound_id": 3215259, "pref_name": "SODIUM [3-(2-METHOXY-5-METHYLPHENYL)-1-METHYLTRIAZEN-2-YL]ACETATE", "inchikey": "BTQDBKVRXMNEGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3O3/c1-8-4-5-10(17-3)9(6-8)12-13-14(2)7-11(15)16/h4-6H,7H2,1-3H3,(H,15,16)", "smiles": "[Na+].COc1ccc(C)cc1N=NN(C)CC([O-])=O"}, {"compound_id": 3194998, "pref_name": "3-METHYL-D-HISTIDINE", "inchikey": "JDHILDINMRGULE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)", "smiles": "CN1C=NC=C1CC(C(=O)O)N"}, {"compound_id": 3236455, "pref_name": "BIS(2-AMINOETHYL) DECYL PHOSPHATE", "inchikey": "DCLDCRBASITBMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H33N2O4P/c1-2-3-4-5-6-7-8-9-12-18-21(17,19-13-10-15)20-14-11-16/h2-16H2,1H3", "smiles": "CCCCCCCCCCOP(=O)(OCCN)OCCN"}, {"compound_id": 3434135, "pref_name": "N-TERT-BUTYL-N'-(BUTYLDISULFANYL)-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "WWDIGIRFZWFSLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O2S2/c1-8-10-15-31-32-28(25(30)22-13-11-21(9-2)12-14-22)27(26(5,6)7)24(29)23-17-19(3)16-20(4)18-23/h11-14,16-18H,8-10,15H2,1-7H3", "smiles": "CCCCSSN(N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)c2ccc(CC)cc2"}, {"compound_id": 3445925, "pref_name": "(1-BENZYLPIPERIDIN-3-YL)(4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)METHANONE HYDROCHLORIDE", "inchikey": "HRYDNGUKQOMBIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28ClN3O.ClH/c24-21-10-4-5-11-22(21)26-13-15-27(16-14-26)23(28)20-9-6-12-25(18-20)17-19-7-2-1-3-8-19;/h1-5,7-8,10-11,20H,6,9,12-18H2;1H", "smiles": "Cl.Clc1ccccc1N2CCN(CC2)C(=O)C3CCCN(Cc4ccccc4)C3"}, {"compound_id": 3229051, "pref_name": "9-HYDROXY-5,11-DIMETHYL-2-[2-(PIPERIDYL)ETHYL]-6H-PYRIDO[4,3-B]CARBAZOLIUM ACETATE", "inchikey": "FYCLDNIGWUYSFQ-UHFFFAOYSA-O", "inchi": "InChI=1S/C24H27N3O/c1-16-21-15-27(13-12-26-9-4-3-5-10-26)11-8-19(21)17(2)24-23(16)20-14-18(28)6-7-22(20)25-24/h6-8,11,14-15,28H,3-5,9-10,12-13H2,1-2H3/p+1", "smiles": "CC([O-])=O.Cc1c2[nH]c3ccc(O)cc3c2c(C)c4c[n+](CCN5CCCCC5)ccc14"}, {"compound_id": 3437287, "pref_name": "5-(4-METHOXYPHENYL)-6-(4-(METHYLTHIO)PHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-SULFONAMIDE", "inchikey": "GVDDBYUIJCAUQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O3S3/c1-25-13-7-3-12(4-8-13)16-15(11-5-9-14(26-2)10-6-11)20-17-22(16)21-18(27-17)28(19,23)24/h3-10H,1-2H3,(H2,19,23,24)", "smiles": "COc1ccc(cc1)c2c(nc3sc(nn23)S(=O)(=O)N)c4ccc(SC)cc4"}, {"compound_id": 3226231, "pref_name": "4-CYCLOHEXYL-4'-NITRODIPHENYL ETHER", "inchikey": "YFHWGRVPEWMRLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO3/c20-19(21)16-8-12-18(13-9-16)22-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h6-14H,1-5H2", "smiles": "[O-][N+](=O)c1ccc(Oc2ccc(cc2)C2CCCCC2)cc1"}, {"compound_id": 2324481, "pref_name": "L-CITRULLINE", "inchikey": "RHGKLRLOHDJJDR-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1", "smiles": "NC(=O)NCCC[C@H](N)C(=O)O"}, {"compound_id": 3439216, "pref_name": "2-(3,4-DICHLORO-PHENYL)-3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-5-(4-PYRIDIN-2-YL-PIPERAZIN-1-YLMETHYL)-THIAZOLIDIN-4-ONE", "inchikey": "OBYMCAPFENXWIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H37Cl2N9O4S/c1-24-20-35(52)55-32-22-28(12-13-29(24)32)54-40-46-38(45-39(47-40)48(2)3)44-26-8-10-27(11-9-26)51-36(53)33(56-37(51)25-7-14-30(41)31(42)21-25)23-49-16-18-50(19-17-49)34-6-4-5-15-43-34/h4-15,20-22,33,37H,16-19,23H2,1-3H3,(H,44,45,46,47)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SC(CN4CCN(CC4)c5ccccn5)C3=O)c6ccc(Cl)c(Cl)c6)nc(Oc7ccc8C(=CC(=O)Oc8c7)C)n1"}, {"compound_id": 3455013, "pref_name": "8-(2-CYCLOPROPYL-4,6-DIMETHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "BUAINZNJXJIWBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O3/c1-11-9-12(2)15(14(10-11)13-3-4-13)16-17(21)19-5-7-23-8-6-20(19)18(16)22/h9-10,13,16H,3-8H2,1-2H3", "smiles": "Cc1cc(C)c(C2C(=O)N3CCOCCN3C2=O)c(c1)C4CC4"}, {"compound_id": 3217463, "pref_name": "C.I. DISPERSE YELLOW 70", "inchikey": "AMVDKIZZWFHBMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17N5O5/c30-24-13-10-19(14-21(24)16-4-2-1-3-5-16)27-26-18-8-6-17(7-9-18)25-22-12-11-20(28(31)32)15-23(22)29(33)34/h1-15,25-26H/b27-19-", "smiles": "[O-][N+](=O)c1cc(c(Nc2ccc(N/N=C3/C=CC(=O)C(=C3)c3ccccc3)cc2)cc1)[N+](=O)[O-]"}, {"compound_id": 3195956, "pref_name": "AZEPINAMIDE", "inchikey": "RHQSNARBXHRBNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClN3O3S/c14-11-5-7-12(8-6-11)21(19,20)16-13(18)15-17-9-3-1-2-4-10-17/h5-8H,1-4,9-10H2,(H2,15,16,18)", "smiles": "Clc1ccc(cc1)[S](=O)(=O)NC(=O)NN2CCCCCC2"}, {"compound_id": 3457749, "pref_name": "5-FLUORO-6-METHOXY-1'-((5-(TRIFLUOROMETHYL)FURAN-2-YL)METHYL)-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-ONE", "inchikey": "NVZCZIZTIQZLEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15F4NO4/c1-29-18-9-17-14(8-15(18)23)21(11-30-17)13-4-2-3-5-16(13)27(20(21)28)10-12-6-7-19(31-12)22(24,25)26/h2-9H,10-11H2,1H3", "smiles": "COc1cc2OCC3(C(=O)N(Cc4oc(cc4)C(F)(F)F)c5ccccc35)c2cc1F"}, {"compound_id": 3455221, "pref_name": "4-AMINO-3-(3-FLUOROPHENYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "KLVHRIFSTZCJCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FN4S/c9-6-3-1-2-5(4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)", "smiles": "NN1C(=S)NN=C1c2cccc(F)c2"}, {"compound_id": 3197375, "pref_name": "3,4-DIHYDROXYPHENYLGLYCOL", "inchikey": "MTVWFVDWRVYDOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2", "smiles": "C1=CC(=C(C=C1C(CO)O)O)O"}, {"compound_id": 2123235, "pref_name": "BROMFENAC SODIUM", "inchikey": "HZFGMQJYAFHESD-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1", "smiles": "Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.[Na+]"}, {"compound_id": 3245691, "pref_name": "2,2-DIMETHYLPIPERIDINE", "inchikey": "LBUPWCHXRSTTNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N/c1-7(2)5-3-4-6-8-7/h8H,3-6H2,1-2H3", "smiles": "CC1(C)CCCCN1"}, {"compound_id": 3243415, "pref_name": "NICODAN", "inchikey": "CLAOCVVWIKGTOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3", "smiles": "CCCOC(=O)c1cccnc1"}, {"compound_id": 2127993, "pref_name": "RALTITREXED", "inchikey": "IVTVGDXNLFLDRM-HNNXBMFYSA-N", "inchi": "InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1", "smiles": "Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1"}, {"compound_id": 3453713, "pref_name": "6-FLUORO-N-(2,2,2-TRIFLUOROETHYL)-7-(2,4,6-TRIFLUOROPHENYL)PYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "LCGYJPGDVQNWDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7F7N4/c16-6-3-7(17)9(8(18)4-6)10-11(25-5-15(20,21)22)12-14(26-13(10)19)24-2-1-23-12/h1-4H,5H2,(H,24,25,26)", "smiles": "Fc1cc(F)c(c(F)c1)c2c(F)nc3nccnc3c2NCC(F)(F)F"}, {"compound_id": 3440715, "pref_name": "4-(5-(3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOL-5-YL)-4-METHYLTHIOPHEN-2-YL)CYCLOHEX-3-ENOL", "inchikey": "HFMAPLMZSDXNHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClFN3OS/c1-11-10-16(12-6-8-13(26)9-7-12)27-18(11)20-23-19(24-25(20)2)17-14(21)4-3-5-15(17)22/h3-6,10,13,26H,7-9H2,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)C4=CCC(O)CC4"}, {"compound_id": 3238074, "pref_name": "HEXANE-1,6-DITHIOL", "inchikey": "SRZXCOWFGPICGA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2", "smiles": "SCCCCCCS"}, {"compound_id": 3232191, "pref_name": "2,4,7-TRINITROFLUOREN-9-ONE", "inchikey": "VHQGURIJMFPBKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5N3O7/c17-13-9-3-6(14(18)19)1-2-8(9)12-10(13)4-7(15(20)21)5-11(12)16(22)23/h1-5H", "smiles": "[O-][N+](=O)c1cc2c(cc1)c1c(cc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3259298, "pref_name": "2-BROMO-3-NITROBENZOIC ACID", "inchikey": "WTDJEGSXLFHZPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)", "smiles": "OC(=O)c1cccc(c1Br)[N+](=O)[O-]"}, {"compound_id": 3199032, "pref_name": "3-(HEXATRIACONTENYL)SUCCINIC ANHYDRIDE", "inchikey": "NEHHNLSBIICULC-UHFFFAOYSA-N", "inchi": "InChI=1/C40H74O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-37-39(41)43-40(38)42/h35-36,38H,2-34,37H2,1H3", "smiles": "O=C1OC(=O)C(C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C1"}, {"compound_id": 3192948, "pref_name": "N-METHYL-2,4,6-TRINITROANILINE", "inchikey": "CFYAUGJHWXGWHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3", "smiles": "CNc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3204656, "pref_name": "4-[(5-CHLORO-4-METHYL-2-SULPHOPHENYL)AZO]-3-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "LZNMMJSXOXXHFD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H13ClN2O6S/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,22H,1H3,(H,23,24)(H,25,26,27)", "smiles": "Cc1cc(c(cc1Cl)N=Nc2c3ccccc3cc(C(O)=O)c2O)S(O)(=O)=O"}, {"compound_id": 3455136, "pref_name": "N-(2-CHLORO-4-(2-CHLORO-1,1,2-TRIFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "GSQFBIMIYZOCFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Cl2F5N2O4S/c17-8-6-7(30(28,29)16(22,23)14(18)21)4-5-11(8)24-15(27)25-13(26)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,24,25,26,27)", "smiles": "FC(Cl)C(F)(F)S(=O)(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Cl)c1"}, {"compound_id": 3243628, "pref_name": "TETRASODIUM 3-[[1-HYDROXY-6-[[[[4-[(8-HYDROXY-3,6-DISULPHONATO-1-NAPHTHYL)AZO]-2-METHOXY-5-METHYLPHENYL]AMINO]CARBONYL]AMINO]-3-SULPHONATO-2-NAPHTHYL]AZO]-P-ANISATE", "inchikey": "AGVQRJZBHGGNJE-UHFFFAOYSA-J", "inchi": "InChI=1/C37H30N6O16S3.4Na/c1-17-8-26(31(59-3)16-25(17)40-42-28-14-22(60(49,50)51)10-20-11-23(61(52,53)54)15-29(44)33(20)28)39-37(48)38-21-5-6-24-19(9-21)13-32(62(55,56)57)34(35(24)45)43-41-27-12-18(36(46)47)4-7-30(27)58-2;;;;/h4-16,44-45H,1-3H3,(H,46,47)(H2,38,39,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC=C(OC)C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC(=O)NC4=CC(=C(N=NC=5C=C(C=C6C=C(C=C(O)C56)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C4OC)C)=C1"}, {"compound_id": 3448796, "pref_name": "1-BENZYL-3-(HYDROXY(QUINOLIN-4-YL)METHYL)PIPERIDIN-2-ONE", "inchikey": "SORCQNVUYNZKCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O2/c25-21(18-12-13-23-20-11-5-4-9-17(18)20)19-10-6-14-24(22(19)26)15-16-7-2-1-3-8-16/h1-5,7-9,11-13,19,21,25H,6,10,14-15H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccnc4ccccc34"}, {"compound_id": 3229663, "pref_name": "7,8-DIHYDROXY-4-METHYLCOUMARIN", "inchikey": "NWQBYMPNIJXFNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O4/c1-5-4-8(12)14-10-6(5)2-3-7(11)9(10)13/h2-4,11,13H,1H3", "smiles": "CC1=CC(=O)OC2=C1C=CC(=C2O)O"}, {"compound_id": 2321769, "pref_name": "CFG-920", "inchikey": "ZVIFCOOHWGNPHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN4O/c1-10-2-4-16-9-12(10)19-7-6-18(14(19)20)11-3-5-17-13(15)8-11/h2-5,8-9H,6-7H2,1H3", "smiles": "Cc1ccncc1N1CCN(c2ccnc(Cl)c2)C1=O"}, {"compound_id": 3224549, "pref_name": "4,4-DIMETHYL-1-PHENYLPENT-1-EN-3-ONE", "inchikey": "YHFHIZDYJXYXOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3", "smiles": "O=C(C=CC=1C=CC=CC1)C(C)(C)C"}, {"compound_id": 3222153, "pref_name": "5,5'-[M-PHENYLENEBIS[AZO(4,6-DIAMINO-M-PHENYLENE)AZO[6(OR 7)-SULPHO-1,4-NAPHTHYLENE]AZO-P-PHENYLENEIMINOCARBONYL-P-PHENYLENEAZO]]DISALICYLIC ACID", "inchikey": "NWZPNCOEFAJWRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C78H56N22O14S2/c79-61-37-63(81)71(99-95-67-28-26-65(55-24-22-53(35-57(55)67)115(109,110)111)93-87-47-16-12-43(13-17-47)83-75(103)41-4-8-45(9-5-41)85-89-51-20-30-73(101)59(33-51)77(105)106)39-69(61)97-91-49-2-1-3-50(32-49)92-98-70-40-72(64(82)38-62(70)80)100-96-68-29-27-66(56-25-23-54(36-58(56)68)116(112,113)114)94-88-48-18-14-44(15-19-48)84-76(104)42-6-10-46(11-7-42)86-90-52-21-31-74(102)60(34-52)78(107)108/h1-40,101-102H,79-82H2,(H,83,103)(H,84,104)(H,105,106)(H,107,108)(H,109,110,111)(H,112,113,114)", "smiles": "Nc1cc(N)c(cc1N=Nc2cccc(c2)N=Nc3cc(N=Nc4ccc(N=Nc5ccc(NC(=O)c6ccc(cc6)N=Nc7ccc(O)c(c7)C(O)=O)cc5)c8ccc(cc48)[S](O)(=O)=O)c(N)cc3N)N=Nc9ccc(N=Nc%10ccc(NC(=O)c%11ccc(cc%11)N=Nc%12ccc(O)c(c%12)C(O)=O)cc%10)c%13ccc(cc9%13)[S](O)(=O)=O"}, {"compound_id": 3252152, "pref_name": "2-HYDROXY-4-(ISOOCTOXY)BENZOPHENONE", "inchikey": "HLVLKTYUBIGFFB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H26O3/c1-16(2)9-5-4-8-14-24-18-12-13-19(20(22)15-18)21(23)17-10-6-3-7-11-17/h3,6-7,10-13,15-16,22H,4-5,8-9,14H2,1-2H3", "smiles": "O=C(C=1C=CC=CC1)C2=CC=C(OCCCCCC(C)C)C=C2O"}, {"compound_id": 3223581, "pref_name": "POTENZIELL: N-NITROSOMETOPROLOL", "inchikey": "CHTOBGHTYDROBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O4/c1-12(2)17(16-19)10-14(18)11-21-15-6-4-13(5-7-15)8-9-20-3/h4-7,12,14,18H,8-11H2,1-3H3", "smiles": "COCCc1ccc(OCC(O)CN(N=O)C(C)C)cc1"}, {"compound_id": 3244998, "pref_name": "BENZETHONIUM CHLORIDE", "inchikey": "UREZNYTWGJKWBI-UHFFFAOYSA-M", "inchi": "InChI=1/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1", "smiles": "[Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1"}, {"compound_id": 3231385, "pref_name": "3-(2,4-BIS(4-((5-(4,6-BIS(2-AMINOPROPYLAMINO)-1,3,5-TRIAZIN-2-YLAMINO)-4-HYDROXY-2,7-DISULFONAPHTHALEN-3-YL)AZO)PHENYLAMINO)-1,3,5-TRIAZIN-6-YLAMINO)PROPYLDIETHYLAMMONIUM", "inchikey": "HJNRIUAWUKVWOI-QKERKZKXSA-O", "inchi": "InChI=1S/C60H77N27O14S4/c1-7-87(8-2)19-9-18-65-52-76-57(70-36-10-14-38(15-11-36)83-85-48-44(104(96,97)98)22-34-20-40(102(90,91)92)24-42(46(34)50(48)88)72-59-78-53(66-26-30(3)61)74-54(79-59)67-27-31(4)62)82-58(77-52)71-37-12-16-39(17-13-37)84-86-49-45(105(99,100)101)23-35-21-41(103(93,94)95)25-43(47(35)51(49)89)73-60-80-55(68-28-32(5)63)75-56(81-60)69-29-33(6)64/h10-17,20-25,30-33,88-89H,7-9,18-19,26-29,61-64H2,1-6H3,(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H3,65,70,71,76,77,82)(H3,66,67,72,74,78,79)(H3,68,69,73,75,80,81)/p+1/b85-83+,86-84+", "smiles": "CC[NH+](CC)CCCNc1nc(Nc2ccc(cc2)N=Nc2c(O)c3c(Nc4nc(NCC(C)N)nc(NCC(C)N)n4)cc(cc3cc2S(O)(=O)=O)S(O)(=O)=O)nc(Nc2ccc(cc2)N=Nc2c(O)c3c(Nc4nc(NCC(C)N)nc(NCC(C)N)n4)cc(cc3cc2S(O)(=O)=O)S(O)(=O)=O)n1"}, {"compound_id": 3434790, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL 2-PHENYLACETATE", "inchikey": "PNAUKGVIUPLYSV-PIPMEXSNSA-N", "inchi": "InChI=1S/C22H22O5/c1-14-17(26-18(23)12-15-6-4-3-5-7-15)8-10-22(2)19(14)21(24)27-20(22)16-9-11-25-13-16/h3-7,9,11,13,17,20H,8,10,12H2,1-2H3/t17-,20+,22-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)Cc4ccccc4"}, {"compound_id": 3204031, "pref_name": "HEPTANENITRILE", "inchikey": "SDAXRHHPNYTELL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3", "smiles": "CCCCCCC#N"}, {"compound_id": 3195950, "pref_name": "FLUORPHLOGOPITE", "inchikey": "SRFUZUPQNFHQMF-UHFFFAOYSA-L", "inchi": "InChI=1S/Al.2FH.K.2Mg.3O3Si.O/c;;;;;;3*1-4(2)3;/h;2*1H;;;;;;;/q+1;;;+1;2*+2;3*-2;/p-2", "smiles": "[Mg++].[Mg++].[K+].[O-][Si](=O)[O-][Al+]([F-])([F-])(=O)([O-][Si]([O-])=O)[O-][Si]([O-])=O"}, {"compound_id": 3454204, "pref_name": "N-BUTYL-2-(3-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-METHOXYACETAMIDE", "inchikey": "RFGLNEHUKZHJBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29NO3/c1-5-6-12-23-22(24)21(25-4)19-9-7-8-18(14-19)15-26-20-13-16(2)10-11-17(20)3/h7-11,13-14,21H,5-6,12,15H2,1-4H3,(H,23,24)", "smiles": "CCCCNC(=O)C(OC)c1cccc(COc2cc(C)ccc2C)c1"}, {"compound_id": 3260375, "pref_name": "3,15-DIMETHOXY-1,2,6,7-TETRADEHYDROERYTHRINAN-16-OL (ERYSODINE)", "inchikey": "BDIVMECULLJBMU-KSSFIOAISA-N", "inchi": "InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1", "smiles": "CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1"}, {"compound_id": 3440974, "pref_name": "13-ETHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "VJBNLOPNNQAGAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O/c1-2-8-11-9-5-3-4-6-10(9)18-12(8)17-13(16-11)15-7-14/h3-6,8,11-12H,2H2,1H3,(H2,15,16,17)", "smiles": "CCC1C2N\\C(=N/C#N)\\NC1c3ccccc3O2"}, {"compound_id": 3253013, "pref_name": "(2,4-DICHLOROPHENYL)IMIDOCARBONYL DICHLORIDE", "inchikey": "DXSAVHVNRZIEGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl4N/c8-4-1-2-6(5(9)3-4)12-7(10)11/h1-3H", "smiles": "ClC(=Nc1ccc(Cl)cc1Cl)Cl"}, {"compound_id": 3242475, "pref_name": "BENZENE, 1-METHOXY-3-PHENOXY-", "inchikey": "CBVXNDCIOLXDFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c1-14-12-8-5-9-13(10-12)15-11-6-3-2-4-7-11/h2-10H,1H3", "smiles": "COc1cccc(Oc2ccccc2)c1"}, {"compound_id": 3204968, "pref_name": "4-(4-METHYLPENTEN-3-YL)CYCLOHEX-3-ENE-1-METHYL ACETATE", "inchikey": "HTQLNWONIAXQKC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-12(2)5-4-6-14-7-9-15(10-8-14)11-17-13(3)16/h5,7,15H,4,6,8-11H2,1-3H3", "smiles": "O=C(OCC1CC=C(CCC=C(C)C)CC1)C"}, {"compound_id": 3434001, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(3-NITRO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "BXIRRJPRGYDSIJ-KEBDBYFISA-N", "inchi": "InChI=1S/C19H17N5O4/c1-3-23-11-16(17(25)15-8-7-12(2)21-18(15)23)19(26)22-20-10-13-5-4-6-14(9-13)24(27)28/h4-11H,3H2,1-2H3,(H,22,26)/b20-10+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2cccc(c2)[N+](=O)[O-])C(=O)c3ccc(C)nc13"}, {"compound_id": 3197782, "pref_name": "(1ALPHA,2BETA,5ALPHA)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL (R)-N-(2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-BETA-ALANINATE", "inchikey": "UUSXSTJTTPYVOV-UKEPKTAJSA-N", "inchi": "InChI=1S/C19H35NO5/c1-12(2)14-7-6-13(3)10-15(14)25-16(22)8-9-20-18(24)17(23)19(4,5)11-21/h12-15,17,21,23H,6-11H2,1-5H3,(H,20,24)/t13-,14-,15+,17+/m1/s1", "smiles": "CC(C)C1CCC(C)CC1OC(=O)CCNC(=O)C(O)C(C)(C)CO"}, {"compound_id": 3220385, "pref_name": "VANILLYLIDENE PENTANEDIONE", "inchikey": "XMAWAPAJKQHUHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O4/c1-8(14)11(9(2)15)6-10-4-5-12(16)13(7-10)17-3/h4-7,16H,1-3H3", "smiles": "COc1cc(ccc1O)C=C(C(C)=O)C(C)=O"}, {"compound_id": 3220103, "pref_name": "HO-MPPP", "inchikey": "MOCYRRGUYQCODZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO2/c1-11(15-8-2-3-9-15)14(17)13-6-4-12(10-16)5-7-13/h4-7,11,16H,2-3,8-10H2,1H3", "smiles": "CC(C(=O)c1ccc(cc1)CO)N1CCCC1"}, {"compound_id": 3442066, "pref_name": "1-CYCLOPROPYL-3-((2,4-DIMETHOXYPHENYL)(HYDROXY)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "YRGJTDBGLPTDGN-PFONDFGASA-N", "inchi": "InChI=1S/C16H17NO5/c1-21-10-5-6-11(13(7-10)22-2)15(19)14-12(18)8-17(16(14)20)9-3-4-9/h5-7,9,19H,3-4,8H2,1-2H3/b15-14-", "smiles": "COc1ccc(\\C(=C\\2/C(=O)CN(C3CC3)C2=O)\\O)c(OC)c1"}, {"compound_id": 3440868, "pref_name": "N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]-PHTHALAMIC ACID METHYL ESTER", "inchikey": "AVYPEOBUSUECKG-ULBKPHCJSA-N", "inchi": "InChI=1S/C31H29NO10/c1-36-23-9-15(10-24(37-2)28(23)38-3)25-18-11-21-22(42-14-41-21)12-19(18)27(20-13-40-31(35)26(20)25)32-29(33)16-7-5-6-8-17(16)30(34)39-4/h5-12,20,25-27H,13-14H2,1-4H3,(H,32,33)/t20-,25+,26-,27+/m0/s1", "smiles": "COC(=O)c1ccccc1C(=O)N[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25"}, {"compound_id": 3197056, "pref_name": "ERGOSINE", "inchikey": "NESVMZOPWPCFAU-ZPRCMDFASA-N", "inchi": "InChI=1/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)", "smiles": "CC(C)C[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)O[C@@]2(O)[C@@H]7CCCN7C1=O"}, {"compound_id": 3450943, "pref_name": "FLUROCHLORIDONE", "inchikey": "OQZCSNDVOWYALR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2", "smiles": "FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O"}, {"compound_id": 3258029, "pref_name": "4-[[5-(AMINOCARBONYL)-2-METHOXYPHENYL]AZO]-N-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "DBMMIQSHKXJATR-UHFFFAOYSA-N", "inchi": "InChI=1/C27H23ClN4O6/c1-36-21-9-8-15(26(29)34)11-20(21)31-32-24-16-7-5-4-6-14(16)10-17(25(24)33)27(35)30-19-12-18(28)22(37-2)13-23(19)38-3/h4-13,33H,1-3H3,(H2,29,34)(H,30,35)", "smiles": "O=C(N)C1=CC=C(OC)C(N=NC2=C(O)C(=CC=3C=CC=CC23)C(=O)NC4=CC(Cl)=C(OC)C=C4OC)=C1"}, {"compound_id": 2324557, "pref_name": "AZD-4573", "inchikey": "AVIWDYSJSPOOAR-LSDHHAIUSA-N", "inchi": "InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1", "smiles": "CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1"}, {"compound_id": 3440063, "pref_name": "2-(4-ETHOXYPHENYLAMINO)-N'-(2-CHLOROBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "ATENCDWAXUOGCV-RGVLZGJSSA-N", "inchi": "InChI=1S/C17H18ClN3O2/c1-2-23-15-9-7-14(8-10-15)19-12-17(22)21-20-11-13-5-3-4-6-16(13)18/h3-11,19H,2,12H2,1H3,(H,21,22)/b20-11+", "smiles": "CCOc1ccc(NCC(=O)N\\N=C\\c2ccccc2Cl)cc1"}, {"compound_id": 3234012, "pref_name": "(2S,3S,4S,5R)-6-[2-[2-(2,6-DICHLOROANILINO)PHENYL]ACETYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "JXIKYYSIYCILNG-BCHVZBRRSA-N", "inchi": "InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20?/m0/s1", "smiles": "c1ccc(c(c1)CC(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Nc1c(cccc1Cl)Cl"}, {"compound_id": 3229846, "pref_name": "1-METHYL-1,2,5,6-TETRAHYDROPYRIDINE-3-CARBALDEHYDE (E)-O-METHYLOXIME HYDROCHLORIDE", "inchikey": "YMMXHEYLRHNXAB-RMKNXTFCSA-N", "inchi": "InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3/b9-6+", "smiles": "[H+].[Cl-].CON=CC1=CCCN(C)C1;CO/N=C/C1=CCCN(C)C1"}, {"compound_id": 3195419, "pref_name": "TRIPHENYLGERMANIUM CHLORIDE", "inchikey": "JZXPCVSEXMGFPG-UHFFFAOYSA-M", "inchi": "InChI=1/C18H15Ge.ClH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1", "smiles": "[Cl-].c1ccc(cc1)[Ge+](c2ccccc2)c3ccccc3"}, {"compound_id": 3209465, "pref_name": "11BETA,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-METHANESULPHONATE", "inchikey": "TZEYKLAAPSZABE-CWNVBEKCSA-N", "inchi": "InChI=1S/C22H30O7S/c1-20-8-6-14(23)10-13(20)4-5-15-16-7-9-22(26,18(25)12-29-30(3,27)28)21(16,2)11-17(24)19(15)20/h6,8,10,15-17,19,24,26H,4-5,7,9,11-12H2,1-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1", "smiles": "CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COS(C)(=O)=O"}, {"compound_id": 3259823, "pref_name": "OCTYL 2-(2,4,5-TRICHLOROPHENOXY)PROPIONATE", "inchikey": "OFXFXKNVHYPBEB-UHFFFAOYSA-N", "inchi": "InChI=1/C17H23Cl3O3/c1-3-4-5-6-7-8-9-22-17(21)12(2)23-16-11-14(19)13(18)10-15(16)20/h10-12H,3-9H2,1-2H3", "smiles": "O=C(OCCCCCCCC)C(OC1=CC(Cl)=C(Cl)C=C1Cl)C"}, {"compound_id": 3221375, "pref_name": "ANGIOTENSIN (1-7)", "inchikey": "PVHLMTREZMEJCG-GDTLVBQBSA-N", "inchi": "InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O"}, {"compound_id": 3195978, "pref_name": "3,5-DIMETHYL-4-AMINOPHENOL", "inchikey": "GCWYXRHXGLFVFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3", "smiles": "Cc1cc(O)cc(C)c1N"}, {"compound_id": 3218696, "pref_name": "1H-1,2,4-TRIAZOLE-1-PROPANENITRILE, .ALPHA.-(4-CHLOROPHENYL)-.ALPHA.-(3-HYDROXYBUTYL)-", "inchikey": "HIUOATAFAFIXAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4O/c1-12(21)6-7-15(8-17,9-20-11-18-10-19-20)13-2-4-14(16)5-3-13/h2-5,10-12,21H,6-7,9H2,1H3", "smiles": "CC(O)CCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2"}, {"compound_id": 3228687, "pref_name": "(R)-(+)-1-PHENYLPROPYLAMINE", "inchikey": "AQFLVLHRZFLDDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3", "smiles": "CCC(N)c1ccccc1"}, {"compound_id": 3235958, "pref_name": "OXETACILLIN", "inchikey": "MFSKHDSIPVDCDE-NFFDBFGFSA-N", "inchi": "InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/t11-,12-,13+,16-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=C(C=C4)O)C(=O)O)C"}, {"compound_id": 3432979, "pref_name": "3-{[[BIS-(2-METHOXY-ETHOXY)-PHOSPHORYL]-(2-FLUORO-PHENYL)-METHYL]-AMINO}-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID METHYL ESTER", "inchikey": "YNGXWKQVHZHELE-OBGWFSINSA-N", "inchi": "InChI=1S/C19H26FN2O7PS/c1-25-9-11-28-30(24,29-12-10-26-2)17(14-7-5-6-8-16(14)20)22-18(31-4)15(13-21)19(23)27-3/h5-8,17,22H,9-12H2,1-4H3/b18-15+", "smiles": "COCCOP(=O)(OCCOC)C(N\\C(=C(\\C#N)/C(=O)OC)\\SC)c1ccccc1F"}, {"compound_id": 3226568, "pref_name": "2,5-CYCLOHEXADIEN-1-ONE, 4-(CHLOROIMINO)-", "inchikey": "ITUYMTWJWYTELW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO/c7-8-5-1-3-6(9)4-2-5/h1-4H", "smiles": "ClN=C1C=CC(=O)C=C1"}, {"compound_id": 3240272, "pref_name": "2-PROPENOIC ACID, 4-[METHYL[(NONAFLUOROBUTYL)SULFONYL]AMINO]BUTYL ESTER", "inchikey": "PGYDZCBTWHHAQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14F9NO4S/c1-3-8(23)26-7-5-4-6-22(2)27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h3H,1,4-7H2,2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCOC(=O)C=C"}, {"compound_id": 3193519, "pref_name": "3-(PERFLUOROOCTYL)PROPANOL", "inchikey": "FQTWAKFTSLUFFS-UHFFFAOYSA-N", "inchi": 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"CN(C)c1ccc(cc1)N=O"}, {"compound_id": 3225724, "pref_name": "HEPTABROMOBIPHENYL", "inchikey": "SMVYDWVPKUOWAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7/c13-5-3-1-2-4(7(5)14)6-8(15)10(17)12(19)11(18)9(6)16/h1-3H", "smiles": "BrC1=CC=CC(=C1Br)C1=C(Br)C(Br)=C(Br)C(Br)=C1Br;Brc1cccc(c1Br)c2c(Br)c(Br)c(Br)c(Br)c2Br"}, {"compound_id": 3237151, "pref_name": "ADENOSINE TETRAPHOSPHATE", "inchikey": "WWMWAMFHUSTZTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)", "smiles": "Nc1ncnc2n(cnc12)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C(O)C3O"}, {"compound_id": 3245524, "pref_name": "(2-CHLORO-1,1,2,2-TETRAFLUOROETHOXY)TRIFLUOROETHYLENE", "inchikey": "CBHVWKVADDVCHE-UHFFFAOYSA-N", "inchi": "InChI=1/C4ClF7O/c5-3(9,10)4(11,12)13-2(8)1(6)7", "smiles": "FC(F)=C(F)OC(F)(F)C(F)(F)Cl"}, {"compound_id": 3206213, "pref_name": "5-HYDROXYOCTAN-4-ONE", "inchikey": "BVEYJWQCMOVMAR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-3-5-7(9)8(10)6-4-2/h7,9H,3-6H2,1-2H3", "smiles": "O=C(CCC)C(O)CCC"}, {"compound_id": 3261687, "pref_name": "N-[3-DIMETHYLAMINOPROPYL]-N-2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYLPERFLUOROHEXANESULFONAMIDE", "inchikey": "MYUNUXCBXAGDOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25F13N2O5S/c1-31(2)4-3-5-32(6-8-36-10-11-37-9-7-33)38(34,35)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h33H,3-11H2,1-2H3", "smiles": "C(N([S](=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCOCCOCCO)CCN(C)C"}, {"compound_id": 3221503, "pref_name": "BENZYLDIMETHYL[3-[(1-OXOOLEYL)AMINO]PROPYL]AMMONIUM CHLORIDE", "inchikey": "WFGZPNYNBFKOOW-AFEZEDKISA-N", "inchi": "InChI=1/C30H52N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-30(33)31-26-22-27-32(2,3)28-29-23-19-18-20-24-29;/h11-12,18-20,23-24H,4-10,13-17,21-22,25-28H2,1-3H3;1H", "smiles": "[Cl-].O=C(NCCC[N+](C)(C)CC=1C=CC=CC1)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3194914, "pref_name": "NIFLUMIC ACID MET 18 -339", "inchikey": "VSQYJUFDGJFASD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F3N3O3/c16-15(17,18)9-3-1-4-10(7-9)21-13-11(5-2-6-19-13)14(24)20-8-12(22)23/h1-7H,8H2,(H,19,21)(H,20,24)(H,22,23)", "smiles": "FC(F)(c1cc(Nc2ncccc2C(NCC(O)=O)=O)ccc1)F"}, {"compound_id": 3451190, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-5-(4-FLUOROBENZYL)-3H-IMIDAZO[4,5-C]PYRIDIN-4(5H)-ONE", "inchikey": "YXIBSAYMMRMRIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28FN7O/c1-2-3-8-28-33-27-17-18-38(19-21-11-15-24(32)16-12-21)31(40)29(27)39(28)20-22-9-13-23(14-10-22)25-6-4-5-7-26(25)30-34-36-37-35-30/h4-7,9-18H,2-3,8,19-20H2,1H3,(H,34,35,36,37)", "smiles": "CCCCc1nc2C=CN(Cc3ccc(F)cc3)C(=O)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6"}, {"compound_id": 3440409, "pref_name": "(E)-METHYL 2-(2-((4-CHLORO-2-CINNAMOYLPHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "AEONVONNNHQHAQ-SAVAGBSHSA-N", "inchi": "InChI=1S/C27H23ClO5/c1-31-18-24(27(30)32-2)22-11-7-6-10-20(22)17-33-26-15-13-21(28)16-23(26)25(29)14-12-19-8-4-3-5-9-19/h3-16,18H,17H2,1-2H3/b14-12+,24-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(Cl)cc2C(=O)\\C=C\\c3ccccc3"}, {"compound_id": 3222352, "pref_name": "CLOSTEBOL", "inchikey": "KCZCIYZKSLLNNH-FBPKJDBXSA-N", "inchi": "InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3442923, "pref_name": "3,8-DIAMINO-7-((3-CARBAMIMIDOYLPHENYL)DIAZENYL)-5-ETHYL-6-PHENYLPHENANTHRIDINIUM", "inchikey": "MHNVJLYQTPQNAB-UHFFFAOYSA-O", "inchi": "InChI=1S/C28H25N7/c1-2-35-24-16-19(29)11-12-21(24)22-13-14-23(30)26(25(22)27(35)17-7-4-3-5-8-17)34-33-20-10-6-9-18(15-20)28(31)32/h3-16,29H,2H2,1H3,(H5,30,31,32,33)/p+1", "smiles": "CC[n+]1c(c2ccccc2)c3c(N=Nc4cccc(c4)C(=N)N)c(N)ccc3c5ccc(N)cc15"}, {"compound_id": 3217266, "pref_name": "1,2,4-BENZOTRIAZENE", "inchikey": "GDAXJBDYNVDMDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H", "smiles": "c1cc2ncnnc2cc1"}, {"compound_id": 3239575, "pref_name": "(2S,3S,3AR,9AS)-3-HYDROXY-2-(HYDROXYMETHYL)-7-METHYL-2,3,3A,9A-TERTRYHYDRO-6H-FURO[2',3':4,5][1,3]OXAZOLO [3,2-A]PYRIMIDIN-6-ONE", "inchikey": "WLLOAUCNUMYOQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O5/c1-4-2-12-9-7(6(14)5(3-13)16-9)17-10(12)11-8(4)15/h2,5-7,9,13-14H,3H2,1H3", "smiles": "Cc1cn2C3OC(CO)C(O)C3Oc2nc1=O"}, {"compound_id": 3442909, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-METHOXY-4,1-PHENYLENE)BIS(2-(BIS(2-CHLOROETHYL)AMINO)ACETATE)", "inchikey": "UNDHDKCATDZAPE-FCXRPNKRSA-N", "inchi": "InChI=1S/C33H38Cl4N2O8/c1-44-30-19-24(5-9-28(30)46-32(42)22-38(15-11-34)16-12-35)3-7-26(40)21-27(41)8-4-25-6-10-29(31(20-25)45-2)47-33(43)23-39(17-13-36)18-14-37/h3-10,19-20H,11-18,21-23H2,1-2H3/b7-3+,8-4+", "smiles": "COc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CN(CCCl)CCCl)c(OC)c2)ccc1OC(=O)CN(CCCl)CCCl"}, {"compound_id": 3254816, "pref_name": "PERFLUOROTRIHEXYLAMINE", "inchikey": "HDCGZKPLSIIZAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18F39N/c19-1(20,7(31,32)13(43,44)45)4(25,26)10(37,38)16(52,53)58(17(54,55)11(39,40)5(27,28)2(21,22)8(33,34)14(46,47)48)18(56,57)12(41,42)6(29,30)3(23,24)9(35,36)15(49,50)51", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3225587, "pref_name": "PHOSPHONOUS ACID, METHYL-, DIETHYL ESTER", "inchikey": "NSSMTQDEWVTEKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13O2P/c1-4-6-8(3)7-5-2/h4-5H2,1-3H3", "smiles": "CCOP(C)OCC"}, {"compound_id": 3247534, "pref_name": "ETHYLENE BIS(CYCLOHEXANECARBOXYLATE)", "inchikey": "WMSCACAHJOJUQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O4/c17-15(13-7-3-1-4-8-13)19-11-12-20-16(18)14-9-5-2-6-10-14/h13-14H,1-12H2", "smiles": "O=C(OCCOC(=O)C1CCCCC1)C1CCCCC1"}, {"compound_id": 3238741, "pref_name": "HMMM TP325", "inchikey": "FEWJLIJJJNSFNR-UHFFFAOYSA-N", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(CO)CO)N(C=O)"}, {"compound_id": 2131197, "pref_name": "LAFUTIDINE", "inchikey": "KMZQAVXSMUKBPD-DJWKRKHSSA-N", "inchi": "InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-", "smiles": "O=C(C[S+]([O-])Cc1ccco1)NC/C=C\\COc1cc(CN2CCCCC2)ccn1"}, {"compound_id": 2124676, "pref_name": "MIDOSTAURIN", "inchikey": "BMGQWWVMWDBQGC-IIFHNQTCSA-N", "inchi": "InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1", "smiles": "CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4"}, {"compound_id": 3440838, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-[5-(3-CHLORO-4-FLUOROPHENYL)-3-METHYLTHIOPHEN-2-YL]-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "LKYIWQDDDTUKKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13Cl2F2N3S/c1-10-8-16(11-6-7-14(23)13(22)9-11)28-18(10)20-25-19(26-27(20)2)17-12(21)4-3-5-15(17)24/h3-9H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(F)c(Cl)c4"}, {"compound_id": 3251871, "pref_name": "N-(3-AMINOPHENYL)PROPANAMIDE", "inchikey": "VGDKCRMZIWPMPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O/c1-2-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2,10H2,1H3,(H,11,12)", "smiles": "CCC(=O)Nc1cc(N)ccc1"}, {"compound_id": 2319242, "pref_name": "WP 1066", "inchikey": "VFUAJMPDXIRPKO-LQELWAHVSA-N", "inchi": "InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1", "smiles": "C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1"}, {"compound_id": 3214964, "pref_name": "TP_8766", "inchikey": "ORSCZGQHXXZNQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15O3P/c19-16-12-7-13-17(18(16)20)22(21,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,19-20H", "smiles": "Oc1cccc(c1O)P(=O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3449175, "pref_name": "1-ALLYL-2-METHOXY-3-PROPOXYBENZENE", "inchikey": "WGEROAXEZNFHQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-4-7-11-8-6-9-12(13(11)14-3)15-10-5-2/h4,6,8-9H,1,5,7,10H2,2-3H3", "smiles": "CCCOc1cccc(CC=C)c1OC"}, {"compound_id": 3248449, "pref_name": "PYRIMIDINE, 4,6-DIMETHOXY-2-METHYL-5-NITRO-", "inchikey": "YOCZCPSNNGRGHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O4/c1-4-8-6(13-2)5(10(11)12)7(9-4)14-3/h1-3H3", "smiles": "COc1nc(C)nc(OC)c1[N+](=O)[O-]"}, {"compound_id": 3219780, "pref_name": "2,2'-((1,2-DIOXOETHYLENE)DIIMINO)BIS(5-AMINOBENZENESULPHONIC ACID)", "inchikey": "VYTSTAMQEKKPOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O8S2/c15-7-1-3-9(11(5-7)27(21,22)23)17-13(19)14(20)18-10-4-2-8(16)6-12(10)28(24,25)26/h1-6H,15-16H2,(H,17,19)(H,18,20)(H,21,22,23)(H,24,25,26)", "smiles": "Nc1cc(c(NC(=O)C(=O)Nc2c(cc(N)cc2)S(=O)(=O)O)cc1)S(=O)(=O)O"}, {"compound_id": 2322095, "pref_name": "CYCLOGUANIL PAMOATE", "inchikey": "LUNRMKZYOGNOTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O6.2C11H14ClN5/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*3-6H,1-2H3,(H4,13,14,15,16)", "smiles": "CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1.CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O"}, {"compound_id": 3241206, "pref_name": "2(1H)-PYRIMIDINONE, 5-CHLORO-", "inchikey": "OCSYCDVQABSEPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)", "smiles": "Clc1c[nH]c(=O)nc1"}, {"compound_id": 3444060, "pref_name": "2-CHLORO-3-(4-NITROPHENYLAMINO)METHYLQUINOLINE", "inchikey": "HJBQJQLAJCQSJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O2/c17-16-12(9-11-3-1-2-4-15(11)19-16)10-18-13-5-7-14(8-6-13)20(21)22/h1-9,18H,10H2", "smiles": "[O-][N+](=O)c1ccc(NCc2cc3ccccc3nc2Cl)cc1"}, {"compound_id": 3433882, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(4-METHOXY-BENZYLIDENE)-HYDRAZIDE", "inchikey": "RHDUQNBQRNOOLI-SRZZPIQSSA-N", "inchi": "InChI=1S/C20H20N4O3/c1-4-24-12-17(18(25)16-10-5-13(2)22-19(16)24)20(26)23-21-11-14-6-8-15(27-3)9-7-14/h5-12H,4H2,1-3H3,(H,23,26)/b21-11+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccc(OC)cc2)C(=O)c3ccc(C)nc13"}, {"compound_id": 3195572, "pref_name": "BENZYL CYANOFORMATE", "inchikey": "GDZIODIYBLTRRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,7H2", "smiles": "O=C(OCc1ccccc1)C#N"}, {"compound_id": 3195699, "pref_name": "4-FLUOROBENZENESULFINIC ACID", "inchikey": "SEEUPVOHHNMWEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5FO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)", "smiles": "OS(=O)c1ccc(F)cc1"}, {"compound_id": 3247042, "pref_name": "ADENOSINE 5'-(TOLUENE-4-SULPHONATE)", "inchikey": "CAXLRAROZXYOHH-LSCFUAHRSA-N", "inchi": "InChI=1/C17H19N5O6S/c1-9-2-4-10(5-3-9)29(25,26)27-6-11-13(23)14(24)17(28-11)22-8-21-12-15(18)19-7-20-16(12)22/h2-5,7-8,11,13-14,17,23-24H,6H2,1H3,(H2,18,19,20)", "smiles": "O=S(=O)(OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O)C4=CC=C(C=C4)C"}, {"compound_id": 3196717, "pref_name": "CYCLOHEXYLAMINE, N-ISOPROPYL-", "inchikey": "UYYCVBASZNFFRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19N/c1-8(2)10-9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3", "smiles": "CC(C)NC1CCCCC1"}, {"compound_id": 3231178, "pref_name": "(S)-6-METHOXY-A-METHYLNAPHTHALENE-2-ACETIC ACID, COMPOUND WITH PIPERAZINE (2:1)", "inchikey": "ICRSDYDMKBXRSR-VIFPVBQESA-N", "inchi": "InChI=1S/C14H14O3/c1-9(14(15)16)10-6-7-12-11(8-10)4-3-5-13(12)17-2/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1", "smiles": "COc1cccc2cc(ccc12)[C@H](C)C([O-])=O.C3C[NH2+]CCN3"}, {"compound_id": 3438728, "pref_name": "2-[(4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]-N-{[4-(TRIFLOUROMETHYL)PHENYL]SULFONYL}ACETOHYDRAZIDE", "inchikey": "ISQWQTBBBHEFST-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F3N2O6S/c1-11-8-18(26)30-16-9-13(4-7-15(11)16)29-10-17(25)23-24-31(27,28)14-5-2-12(3-6-14)19(20,21)22/h2-9,24H,10H2,1H3,(H,23,25)", "smiles": "CC1=CC(=O)Oc2cc(OCC(=O)NNS(=O)(=O)c3ccc(cc3)C(F)(F)F)ccc12"}, {"compound_id": 3431047, "pref_name": "1-ACETYL-5-CHLORO-3-(3,5-DIFLUOROBENZYL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE ", "inchikey": "MCWMGZONWKTBMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClF2N2O2/c1-9(22)21-14-3-2-11(17)6-15(14)20(16(21)23)8-10-4-12(18)7-13(19)5-10/h2-7H,8H2,1H3", "smiles": "CC(=O)N1C(=O)N(Cc2cc(F)cc(F)c2)c3cc(Cl)ccc13"}, {"compound_id": 2318747, "pref_name": "AT-9283", "inchikey": "LOLPPWBBNUVNQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)", "smiles": "O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1"}, {"compound_id": 3193465, "pref_name": "TRISODIUM 5,5'-(3-CARBOXYLATO-4-OXOCYCLOHEXA-2,5-DIENYLIDENEMETHYLENE)DI(SALICYLATE)", "inchikey": "XWOVYFGIWQEHHR-UHFFFAOYSA-K", "inchi": "InChI=1/C22H14O9.3Na/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].Oc1ccc(cc1C(=O)[O-])C(=C2C=CC(=O)C(=C2)C(=O)[O-])c3ccc(O)c(c3)C(=O)[O-]"}, {"compound_id": 3236596, "pref_name": "3,7-DIMETHYL-2-METHYLENEOCTA-6-ENAL", "inchikey": "FAGYGFPZNTYLAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-9(2)6-5-7-10(3)11(4)8-12/h6,8,10H,4-5,7H2,1-3H3", "smiles": "CC(CCC=C(C)C)C(=C)C=O"}, {"compound_id": 3437353, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])-3-[N-{(3-CHLORO-2-OXO-4-(4-CHLORO PHENYL)AZETIDINE-1-YL)AMINO}CARBONYL]QUINOLINE", "inchikey": "OQKKTPDHHBUSOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Cl3N4O3/c1-10-8-16(25)28-15-7-6-13-19(17(10)15)27-9-14(21(13)31)22(32)29-30-20(18(26)23(30)33)11-2-4-12(24)5-3-11/h2-9,18,20H,1H3,(H,27,31)(H,29,32)", "smiles": "Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5ccc(Cl)cc5"}, {"compound_id": 3438215, "pref_name": "N'-(2-CHLOROPROPANOYL)ISONICOTINOHYDRAZIDE", "inchikey": "NRNSLTHMFYLYAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN3O2/c1-6(10)8(14)12-13-9(15)7-2-4-11-5-3-7/h2-6H,1H3,(H,12,14)(H,13,15)", "smiles": "CC(Cl)C(=O)NNC(=O)c1ccncc1"}, {"compound_id": 3255954, "pref_name": "C15-ALKYL TRIMETHYL AMMONIUM", "inchikey": "FSWHKYOVBASSCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H40N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2,3)4/h5-18H2,1-4H3/q+1", "smiles": "CCCCCCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3458793, "pref_name": "2-(BENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-1,3,4-OXADIAZOLE", "inchikey": "QBQAKKKWVFHOIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O3S2/c1-10(2)12-8-22-14(16-12)13-17-18-15(21-13)23(19,20)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3", "smiles": "CC(C)c1csc(n1)c2oc(nn2)S(=O)(=O)Cc3ccccc3"}, {"compound_id": 3436664, "pref_name": "11-CHLORO-3-N-PROPYL-3H-IMIDAZO[4,5-A]ACRIDINE", "inchikey": "FIPVTQBLWXTSAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3/c1-2-9-21-10-19-17-14(21)8-7-13-15(17)16(18)11-5-3-4-6-12(11)20-13/h3-8,10H,2,9H2,1H3", "smiles": "CCCn1cnc2c1ccc3nc4ccccc4c(Cl)c23"}, {"compound_id": 3443140, "pref_name": "ETHYL 4-(4-(3-(2-CHLORO-6-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "NKCIBRRLEZSKTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClF3N4O2S2/c1-3-32-19(31)16-11(2)27-20(33)29-17(16)12-7-9-13(10-8-12)28-21(34)30-18-14(22(24,25)26)5-4-6-15(18)23/h4-10,17H,3H2,1-2H3,(H2,27,29,33)(H2,28,30,34)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3c(Cl)cccc3C(F)(F)F)cc2"}, {"compound_id": 3232111, "pref_name": "POTASSIUM 2,4-DI-TERT-BUTYLPHENOLATE", "inchikey": "XBWFRVWGZIYGOM-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H22O.K/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;/h7-9,15H,1-6H3;/q;+1/p-1", "smiles": "[K+].CC(C)(C)C1=CC(=C([O-])C=C1)C(C)(C)C"}, {"compound_id": 3452946, "pref_name": "2-((1-(4-(2-METHYL-4-(2-NITROBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "HJNLMXDNKLWEFM-CVLQPESISA-N", "inchi": "InChI=1S/C22H18N6O4S/c1-13(25-26-22-24-20(29)12-33-22)15-7-9-17(10-8-15)27-14(2)23-18(21(27)30)11-16-5-3-4-6-19(16)28(31)32/h3-11H,12H2,1-2H3,(H,24,26,29)/b18-11-,25-13+", "smiles": "C\\C(=N/N=C\\1/NC(=O)CS1)\\c2ccc(cc2)N3C(=N\\C(=C/c4ccccc4[N+](=O)[O-])\\C3=O)C"}, {"compound_id": 3221024, "pref_name": "2-BROMOHEXANOYL BROMIDE", "inchikey": "CSFUYRGXBNPTSR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10Br2O/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3", "smiles": "O=C(Br)C(Br)CCCC"}, {"compound_id": 3427888, "pref_name": "5-(2-CHLOROPHENYL)-1-(2,6-DICHLOROPHENYL)-7-(PIPERIDIN-4-YLOXY)-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE ", "inchikey": "SBINKQYAJIYBPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22Cl3N3O2/c26-20-5-2-1-4-17(20)18-12-16(33-15-8-10-29-11-9-15)13-23-19(18)14-30-25(32)31(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29H,8-11,14H2,(H,30,32)", "smiles": "Clc1ccccc1c2cc(OC3CCNCC3)cc4N(C(=O)NCc24)c5c(Cl)cccc5Cl"}, {"compound_id": 3449576, "pref_name": "N,N'-(3,3'-(HEXANE-1,6-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "RYYRNTOJTBSRIT-HCTXVGCHSA-N", "inchi": "InChI=1S/C24H30Cl2N10O4/c25-21-7-5-19(15-27-21)17-33-13-11-31(23(33)29-35(37)38)9-3-1-2-4-10-32-12-14-34(24(32)30-36(39)40)18-20-6-8-22(26)28-16-20/h5-8,15-16H,1-4,9-14,17-18H2/b29-23+,30-24+", "smiles": "[O-][N+](=O)\\N=C\\1/N(CCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3221067, "pref_name": "MERGOCRIPTINE", "inchikey": "AFFLEALSHYGOOD-NOURLPFCSA-N", "inchi": "InChI=1S/C33H43N5O5/c1-17(2)13-26-30(40)37-12-8-11-27(37)33(42)38(26)31(41)32(43-33,18(3)4)35-29(39)20-14-23-21-9-7-10-24-28(21)22(19(5)34-24)15-25(23)36(6)16-20/h7,9-10,14,17-18,20,25-27,34,42H,8,11-13,15-16H2,1-6H3,(H,35,39)/t20-,25-,26+,27+,32-,33+/m1/s1", "smiles": "CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(C)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C"}, {"compound_id": 3243944, "pref_name": "2-PHENYLPENTANE", "inchikey": "LTHAIAJHDPJXLG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16/c1-3-7-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3", "smiles": "C=1C=CC(=CC1)C(C)CCC"}, {"compound_id": 3221620, "pref_name": "SODIUM N-(3-A,7-A,12-A-TRIHYDROXY-24-OXOCHOLAN-24-YL)GLYCINATE", "inchikey": "OABYVIYXWMZFFJ-IPBWKMHYSA-M", "inchi": "InChI=1/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/q;+1/p-1", "smiles": "[Na+].C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3212127, "pref_name": "4-NITROSOPHENOL", "inchikey": "JSTCPNFNKICNNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H", "smiles": "Oc1ccc(cc1)N=O"}, {"compound_id": 3232802, "pref_name": "NITROUS ACID, SODIUM SALT (1:1)", "inchikey": "LPXPTNMVRIOKMN-UHFFFAOYSA-M", "inchi": "InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1", "smiles": "[Na+].[O-]N=O"}, {"compound_id": 3227350, "pref_name": "INDAN-2-OL", "inchikey": "KMGCKSAIIHOKCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6H2", "smiles": "OC1Cc2c(C1)cccc2"}, {"compound_id": 3435757, "pref_name": "N-(2-FLUOROPHENYL)-2-NAPHTHAMIDE", "inchikey": "BYCMCIFIKZHIRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12FNO/c18-15-7-3-4-8-16(15)19-17(20)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,19,20)", "smiles": "Fc1ccccc1NC(=O)c2ccc3ccccc3c2"}, {"compound_id": 3207483, "pref_name": "2,5,6-TRIISOPROPYL-M-CRESOL", "inchikey": "OHWKAUYBGVQXAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-9(2)13-8-12(7)14(10(3)4)16(17)15(13)11(5)6/h8-11,17H,1-7H3", "smiles": "CC(C)c1c(C(C)C)c(O)c(C(C)C)c(C)c1"}, {"compound_id": 3201154, "pref_name": "1-OCTANONE, 1-(4-HYDROXYPHENYL)-", "inchikey": "GPDYSJOGSNWMDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11,15H,2-7H2,1H3", "smiles": "CCCCCCCC(=O)c1ccc(O)cc1"}, {"compound_id": 3459807, "pref_name": "6-(2,5-DIMETHOXYPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "LJZRUPXILXFUTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O5/c1-25-13-7-8-17(26-2)14(9-13)16-10-15(19-18(22)20-16)11-3-5-12(6-4-11)21(23)24/h3-9,16H,10H2,1-2H3,(H,20,22)", "smiles": "COc1ccc(OC)c(c1)C2CC(=NC(=O)N2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3237522, "pref_name": "1,2-EPOXY-4,4,4-TRICHLOROBUTANE", "inchikey": "CYYDNXCYDWWSPS-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H5Cl3O/c5-4(6,7)1-3-2-8-3/h3H,1-2H2/t3-/m0/s1", "smiles": "ClC(Cl)(Cl)CC1CO1"}, {"compound_id": 3449706, "pref_name": "LITSEACUBEBIC ACID", "inchikey": "DIGXYNABEMPJKO-YDFGWWAZSA-N", "inchi": "InChI=1S/C9H14O3/c1-7(8(10)11)5-4-6-9(2,3)12/h4-6,12H,1-3H3,(H,10,11)/b6-4+,7-5+", "smiles": "C\\C(=C/C=C/C(C)(C)O)\\C(=O)O"}, {"compound_id": 3255677, "pref_name": "3-HYDROXY-1-METHYLPROPYL NONAN-1-OATE", "inchikey": "ODCLBFHKYXZZSM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O3/c1-3-4-5-6-7-8-9-13(15)16-12(2)10-11-14/h12,14H,3-11H2,1-2H3", "smiles": "O=C(OC(C)CCO)CCCCCCCC"}, {"compound_id": 3236613, "pref_name": "1,1-CYCLOPROPANEDICARBOXYLATE", "inchikey": "FDKLLWKMYAMLIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)", "smiles": "[O-]C(=O)C1(CC1)C(=O)[O-]"}, {"compound_id": 3237592, "pref_name": "2-PHENYL-3-(1H-1,2,4-TRIAZOL-5-YLAZO)-1H-INDOLE", "inchikey": "XSGLLCJEBDKHPO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12N6/c1-2-6-11(7-3-1)14-15(20-22-16-17-10-18-21-16)12-8-4-5-9-13(12)19-14/h1-10,19H,(H,17,18,21)", "smiles": "N=1N=C(N=NC=2C=3C=CC=CC3NC2C=4C=CC=CC4)NC1"}, {"compound_id": 3202852, "pref_name": "1-METHYL-5-(4-METHYLBENZOYL)PYRROLIDIN-2-ONE", "inchikey": "FAZNFGVZSSOHQE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15NO2/c1-9-3-5-10(6-4-9)13(16)11-7-8-12(15)14(11)2/h3-6,11H,7-8H2,1-2H3", "smiles": "O=C(C1=CC=C(C=C1)C)C2N(C(=O)CC2)C"}, {"compound_id": 3449351, "pref_name": "7-METHYL-2-(TRIFLUOROMETHYL)-4H-PYRAZOLO[1,5-C][1,3,5]THIADIAZINE-4-THIONE", "inchikey": "MRXTVXVAFPFDME-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F3N3S2/c1-3-2-4-11-5(7(8,9)10)15-6(14)13(4)12-3/h2H,1H3", "smiles": "Cc1cc2N=C(SC(=S)n2n1)C(F)(F)F"}, {"compound_id": 3257267, "pref_name": "(1R,4R)-3-(HEPTAFLUOROBUTYRYL)-CAMPHOR", "inchikey": "PEWOESYEGLBLNR-XGLFCGLISA-N", "inchi": "InChI=1S/C14H15F7O2/c1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21/h6-7H,4-5H2,1-3H3/t6-,7?,11+/m1/s1", "smiles": "[H][C@@]12CC[C@@](C)(C(=O)C1C(=O)C(F)(F)C(F)(F)C(F)(F)F)C2(C)C"}, {"compound_id": 3248190, "pref_name": "PHENETHYL 4-OXOVALERATE", "inchikey": "FJEDCBJSNFURKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c1-11(14)7-8-13(15)16-10-9-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3", "smiles": "CC(=O)CCC(=O)OCCc1ccccc1"}, {"compound_id": 3228783, "pref_name": "FUMIQUINAZOLINE H", "inchikey": "SJNRYASCJOVKHZ-MBLBISRUSA-N", "inchi": "InChI=1S/C27H27N5O4/c1-14(2)12-18-23(35)31-19-11-7-5-9-16(19)27(25(31)29-18)13-20-21(33)30-26(3,36-27)24-28-17-10-6-4-8-15(17)22(34)32(20)24/h4-11,14,18,20,25,29H,12-13H2,1-3H3,(H,30,33)/t18-,20+,25?,26+,27+/m0/s1", "smiles": "CC(C)C[C@H]1C(=O)N2C(N1)[C@@]3(C[C@@H]4C(=O)N[C@](O3)(C5=NC6=CC=CC=C6C(=O)N45)C)C7=CC=CC=C72"}, {"compound_id": 3217323, "pref_name": "M-XYLENE, 2,4-DINITRO-", "inchikey": "XUUSVHGZGPBZLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O4/c1-5-3-4-7(9(11)12)6(2)8(5)10(13)14/h3-4H,1-2H3", "smiles": "Cc1ccc(c(C)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3202785, "pref_name": "CP-114271", "inchikey": "YVIXXPCJZAUQHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25)", "smiles": "CC(CC1=CC=C(C=C1)OCC(=O)O)NCC(C2=CSC(=N2)C(F)(F)F)O"}, {"compound_id": 3202897, "pref_name": "(2-HYDROXYETHYL)AMMONIUM MERCAPTOACETATE", "inchikey": "XTJCJAPNPGGFED-UHFFFAOYSA-N", "smiles": "[NH3+]CCO.[O-]C(=O)CS"}, {"compound_id": 3452228, "pref_name": "8-AMINO-7-(4-CHLOROPHENYL)-7H-PYRIMIDO[4',5':6,5]PYRANO[3,2-H]QUINOLINE", "inchikey": "RJMPBRDJPJTNAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClN4O/c21-13-6-3-11(4-7-13)15-14-8-5-12-2-1-9-23-17(12)18(14)26-20-16(15)19(22)24-10-25-20/h1-10,15H,(H2,22,24,25)", "smiles": "Nc1ncnc2Oc3c(ccc4cccnc34)C(c5ccc(Cl)cc5)c12"}, {"compound_id": 3224384, "pref_name": "ETHYL NITRATE", "inchikey": "IDNUEBSJWINEMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3", "smiles": "CCO[N+](=O)[O-]"}, {"compound_id": 3430670, "pref_name": "4-(3-HYDROXY-4-METHOXYPHENYL)-6-(3,4,5-TRIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "XEHABTXUXJLDBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O5S/c1-24-16-6-5-11(7-15(16)23)13-10-14(22-20(28)21-13)12-8-17(25-2)19(27-4)18(9-12)26-3/h5-10,13,23H,1-4H3,(H2,21,22,28)", "smiles": "COc1ccc(cc1O)C2NC(=S)NC(=C2)c3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3440320, "pref_name": "2-FLUORO-N-(PIPERIDIN-1-YL)BENZAMIDE", "inchikey": "VXJCMNIMWGKSGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15FN2O/c13-11-7-3-2-6-10(11)12(16)14-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-9H2,(H,14,16)", "smiles": "Fc1ccccc1C(=O)NN2CCCCC2"}, {"compound_id": 3254450, "pref_name": "1,1,1,2,4,4,5,5,6,6,6-UNDECAFLUORO-2-(TRIFLUOROMETHYL)-3-HEXANONE", "inchikey": "SIVXJSMXRSOFRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F14O/c8-2(5(13,14)15,6(16,17)18)1(22)3(9,10)4(11,12)7(19,20)21", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(=O)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3249035, "pref_name": "2-THIENYL DISULFIDE", "inchikey": "YOLFWWMPGNMXFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6S4/c1-3-7(9-5-1)11-12-8-4-2-6-10-8/h1-6H", "smiles": "S(Sc1cccs1)c1cccs1"}, {"compound_id": 3253024, "pref_name": "P-METHYLHYDROCINNAMIC ALDEHYDE", "inchikey": "ABGZWIFTZXUDGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-9-4-6-10(7-5-9)3-2-8-11/h4-8H,2-3H2,1H3", "smiles": "Cc1ccc(CCC=O)cc1"}, {"compound_id": 3225697, "pref_name": "3-METHYL-3-OCTYLOXIRANE-2-CARBOXYLIC ACID", "inchikey": "GLHDTOZHBNFVQW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O3/c1-3-4-5-6-7-8-9-12(2)10(15-12)11(13)14/h10H,3-9H2,1-2H3,(H,13,14)", "smiles": "O=C(O)C1OC1(C)CCCCCCCC"}, {"compound_id": 3235758, "pref_name": "2,2'-THIOBIS[4,6-DI-TERT-BUTYL-M-CRESOL]", "inchikey": "CIYZCKSPWRANFK-UHFFFAOYSA-N", "inchi": "InChI=1/C30H46O2S/c1-17-19(27(3,4)5)15-21(29(9,10)11)23(31)25(17)33-26-18(2)20(28(6,7)8)16-22(24(26)32)30(12,13)14/h15-16,31-32H,1-14H3", "smiles": "OC=1C(SC=2C(O)=C(C=C(C2C)C(C)(C)C)C(C)(C)C)=C(C(=CC1C(C)(C)C)C(C)(C)C)C"}, {"compound_id": 3242953, "pref_name": "(S)-MIANSERIN, N-OXIDE", "inchikey": "VVDXWJOYXVNLLQ-QSVWIEALSA-N", "inchi": "InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3/t18-,20?/m1/s1", "smiles": "CN1(=O)CCN2c3ccccc3Cc3ccccc3[C@H]2C1"}, {"compound_id": 3220300, "pref_name": "BENZENE, 1-CHLORO-2-(METHYLSULFONYL)-4-NITRO-", "inchikey": "XYJJSLMPHYYITA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO4S/c1-14(12,13)7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3", "smiles": "CS(=O)(=O)c1c(Cl)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3248931, "pref_name": "5-ETHYLNON-2-EN-1-OL", "inchikey": "JOUGWEAOYMZAGM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-3-5-8-11(4-2)9-6-7-10-12/h6-7,11-12H,3-5,8-10H2,1-2H3", "smiles": "OCC=CCC(CC)CCCC"}, {"compound_id": 3236778, "pref_name": "4-THIAZOLIDINONE, 3-ETHYL-5-[2-(3-ETHYL-2(3H)-BENZOXAZOLYLIDENE)-1-METHYLETHYLIDENE]-2-THIOXO-", "inchikey": "WSSGAKXTPGFJFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O2S2/c1-4-18-12-8-6-7-9-13(12)21-14(18)10-11(3)15-16(20)19(5-2)17(22)23-15/h6-10H,4-5H2,1-3H3/b14-10-,15-11+", "smiles": "CCN1C(=S)S/C(=C(C)/C=c/2oc3c(cccc3)n2CC)/C1=O"}, {"compound_id": 3236520, "pref_name": "O,O-DIMETHYL ACETYLTHIOPHOSPHORAMIDATE", "inchikey": "JAHVKNAKALGGQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10NO4PS/c1-4(6)11-5-10(7,8-2)9-3/h1-3H3,(H,5,7)", "smiles": "O=C(SNP(=O)(OC)OC)C"}, {"compound_id": 3205033, "pref_name": "ETHYL DIAZOACETATE", "inchikey": "YVPJCJLMRRTDMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6N2O2/c1-2-8-4(7)3-6-5/h3H,2H2,1H3", "smiles": "[N-]=[N+]=CC(=O)OCC"}, {"compound_id": 3457849, "pref_name": "OSELTAMIVIR CARBOXYLATE HYDROCHLORIDE", "inchikey": "OTBMMOBYSNFNOE-LUHWTZLKSA-N", "inchi": "InChI=1S/C14H24N2O4.ClH/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17;/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19);1H/t11-,12+,13+;/m0./s1", "smiles": "Cl.CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(=O)C)C(=O)O"}, {"compound_id": 3209797, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 1-HYDROXY-N-[3-(4-MORPHOLINYL)PROPYL]-", "inchikey": "JJEAHXPPYZKVHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O3/c21-17-15-5-2-1-4-14(15)6-7-16(17)18(22)19-8-3-9-20-10-12-23-13-11-20/h1-2,4-7,21H,3,8-13H2,(H,19,22)", "smiles": "Oc1c(ccc2c1cccc2)C(=O)NCCCN1CCOCC1"}, {"compound_id": 3255665, "pref_name": "BENZALDEHYDE, 4-(2-METHYLPROPYL)-", "inchikey": "LXPWGAZYJHUWPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-9(2)7-10-3-5-11(8-12)6-4-10/h3-6,8-9H,7H2,1-2H3", "smiles": "CC(C)Cc1ccc(C=O)cc1"}, {"compound_id": 3433080, "pref_name": "3-(HEXADECYLAMINO)-5-METHOXY-2-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "PIXNJKRCEZTLNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-26-22(2)27(30)23-19-18-20-24(32-3)25(23)28(26)31/h18-20,29H,4-17,21H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O"}, {"compound_id": 3245287, "pref_name": "2-[[2-(OLEOYLAMINO)ETHYL]AMINO]ETHYL OLEATE", "inchikey": "ILHHSNJWQFFKQW-CLFAGFIQSA-N", "inchi": "InChI=1/C40H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)42-36-35-41-37-38-45-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-38H2,1-2H3,(H,42,43)", "smiles": "O=C(OCCNCCNC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3199195, "pref_name": "TRIS(2-ETHYLHEXANOIC) ACID, TRIANHYDRIDE WITH BORIC ACID", "inchikey": "NREHJWUDMQQZAP-UHFFFAOYSA-N", "inchi": "InChI=1/C24H45BO6/c1-7-13-16-19(10-4)22(26)29-25(30-23(27)20(11-5)17-14-8-2)31-24(28)21(12-6)18-15-9-3/h19-21H,7-18H2,1-6H3", "smiles": "O=C(OB(OC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC)C(CC)CCCC"}, {"compound_id": 3231975, "pref_name": "2,2-BIS(((1-OXOHEPTYL)OXY)METHYL)PROPANE-1,3-DIYL BISHEPTANOATE", "inchikey": "NCGQPNAQUYGWMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H60O8/c1-5-9-13-17-21-29(34)38-25-33(26-39-30(35)22-18-14-10-6-2,27-40-31(36)23-19-15-11-7-3)28-41-32(37)24-20-16-12-8-4/h5-28H2,1-4H3", "smiles": "CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC"}, {"compound_id": 3222501, "pref_name": "(8-CHLORO-1-NAPHTHYLTHIO)ACETIC ACID", "inchikey": "WPNAGQJVWAFQJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO2S/c13-9-5-1-3-8-4-2-6-10(12(8)9)16-7-11(14)15/h1-6H,7H2,(H,14,15)", "smiles": "[O-]C(=O)CSc1c2c(Cl)cccc2ccc1"}, {"compound_id": 3241291, "pref_name": "ISODECANAL", "inchikey": "WDMOXLRWVGEXJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-10(2)8-6-4-3-5-7-9-11/h9-10H,3-8H2,1-2H3", "smiles": "CC(C)CCCCCCC=O"}, {"compound_id": 3228542, "pref_name": "[4-CYANO-4-(3-METHOXYPHENYL)HEXADEC-1-YL](5-METHOXYPHENETHYL)METHYLAMMONIUM CHLORIDE", "inchikey": "SPIVBBPTKHDDSC-UHFFFAOYSA-N", "inchi": "InChI=1/C34H52N2O2.ClH/c1-5-6-7-8-9-10-11-12-13-14-23-34(29-35,31-19-16-21-33(28-31)38-4)24-17-25-36(2)26-22-30-18-15-20-32(27-30)37-3;/h15-16,18-21,27-28H,5-14,17,22-26H2,1-4H3;1H", "smiles": "[Cl-].CCCCCCCCCCCCC(CCC[NH+](C)CCc1cccc(OC)c1)(C#N)c2cccc(OC)c2"}, {"compound_id": 3226765, "pref_name": "3-METHYL-4-PHENYL-1-(P-TOLYLSULPHONYL)PIPERIDINE-4-CARBONITRILE", "inchikey": "XFZXKHZEHPBOOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O2S/c1-16-8-10-19(11-9-16)25(23,24)22-13-12-20(15-21,17(2)14-22)18-6-4-3-5-7-18/h3-11,17H,12-14H2,1-2H3", "smiles": "CC1CN(CCC1(C#N)c2ccccc2)[S](=O)(=O)c3ccc(C)cc3"}, {"compound_id": 3235821, "pref_name": "CALCIUM N-(HYDROXYMETHYL)-DL-METHIONATE (1:2)", "inchikey": "DULNDHRCEDKACN-XWKPRDGLSA-L", "inchi": "InChI=1/2C6H13NO3S.Ca.2H/c2*1-11-3-2-5(6(9)10)7-4-8;;;/h2*5,7-8H,2-4H2,1H3,(H,9,10);;;/q;;+2;;/p-2/r2C6H13NO3S.CaH2/c2*1-11-3-2-5(6(9)10)7-4-8;/h2*5,7-8H,2-4H2,1H3,(H,9,10);1H2/q;;+2/p-2", "smiles": "O=C([O-])C(NCO)CCSC.O=C([O-])C(NCO)CCSC.[CaH2]"}, {"compound_id": 3253947, "pref_name": "BENZOIC ACID, 2-(11-HYDROXY-3-OXO-3H-DIBENZO[C,H]XANTHEN-7-YL)-", "inchikey": "LFZLBQHTPRXHSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16O5/c29-17-7-11-19-15(13-17)5-9-23-25(21-3-1-2-4-22(21)28(31)32)24-10-6-16-14-18(30)8-12-20(16)27(24)33-26(19)23/h1-14,29H,(H,31,32)", "smiles": "OC(=O)c1ccccc1c1c2ccc3cc(=O)ccc3c2oc2c1ccc1cc(O)ccc21"}, {"compound_id": 3205543, "pref_name": "ETHYLCYCLODODECANE  ", "inchikey": "NMIFMKIAEYUXQR-UHFFFAOYSA-N", "smiles": "CCC1CCCCCCCCCCC1"}, {"compound_id": 3219837, "pref_name": "1,3-BENZENEDIOL, 5-METHYL-", "inchikey": "OIPPWFOQEKKFEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3", "smiles": "Cc1cc(O)cc(O)c1"}, {"compound_id": 3199147, "pref_name": "AKTON", "inchikey": "QCKIOHMRUZJYQZ-XYOKQWHBSA-N", "inchi": "InChI=1S/C12H14Cl3O3PS/c1-3-16-19(20,17-4-2)18-12(8-13)10-7-9(14)5-6-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+", "smiles": "CCOP(=S)(OCC)OC(=CCl)c1cc(Cl)ccc1Cl"}, {"compound_id": 3196721, "pref_name": "BENZOIC ACID, 2-((3-CHLOROPHENYL)AMINO)-", "inchikey": "OVMWPVYEBVFZHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)", "smiles": "OC(=O)c1c(Nc2cc(Cl)ccc2)cccc1"}, {"compound_id": 3258481, "pref_name": "1-CHLORO-3-(CHLOROMETHYL)-BENZENE", "inchikey": "DDGRAFHHXYIQQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2", "smiles": "ClCc1cc(Cl)ccc1"}, {"compound_id": 3442752, "pref_name": "5,7-BIS(P-FLUOROPHENYL)-4,4-DIMETHYL-4,5,6,7-TETRAHYDROPYRIDINO[3,4-D]-1,2,3-THIADIAZOLES", "inchikey": "QXMYGAOEVFPWOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F2N3S/c1-19(2)17(12-5-9-14(21)10-6-12)22-15(16-18(19)23-24-25-16)11-3-7-13(20)8-4-11/h3-10,15,17,22H,1-2H3", "smiles": "CC1(C)C(NC(c2ccc(F)cc2)c3snnc13)c4ccc(F)cc4"}, {"compound_id": 3212878, "pref_name": "1-[4-BENZYL-2-HYDROXY-5-[(2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)AMINO]-5-OXOPENTYL]-N-TERT-BUTYL-4-[(1-OXIDOPYRIDIN-1-IUM-3-YL)METHYL]PIPERAZINE-2-CARBOXAMIDE", "inchikey": "COILGLLTSZXSAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H47N5O5/c1-36(2,3)38-35(45)31-24-39(21-26-12-9-15-41(46)22-26)16-17-40(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)37-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,22,28-29,31-33,42-43H,16-21,23-24H2,1-3H3,(H,37,44)(H,38,45)", "smiles": "CC(C)(C)N=C(C1CN(CCN1CC(CC(Cc1ccccc1)C(=NC1c2ccccc2CC1O)O)O)Cc1cccn(=O)c1)O"}, {"compound_id": 3448336, "pref_name": "4-MESITYL-1,2-DIMETHYLPYRAZOLIDINE-3,5-DIONE", "inchikey": "WYWHAWHDCOYWDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O2/c1-8-6-9(2)11(10(3)7-8)12-13(17)15(4)16(5)14(12)18/h6-7,12H,1-5H3", "smiles": "CN1N(C)C(=O)C(C1=O)c2c(C)cc(C)cc2C"}, {"compound_id": 3216898, "pref_name": "N,N-DIMETHYL-N'-P-TOLYLSULPHAMIDE", "inchikey": "UDCDOJQOXWCCSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3", "smiles": "O=S(=O)(Nc1ccc(C)cc1)N(C)C"}, {"compound_id": 3436229, "pref_name": "(E)-7-(4-((Z)-(6-OXO-3-PHENYL-3,4-DIHYDRO-2HTHIAZOLO[3,2-A][1,3,5]TRIAZIN-7(6H)-YLIDENE)METHYL)BENZYLIDENE)-3-PHENYL-3,4-DIHYDRO-2HISOTHIAZOLO[2,3-A][1,3,5]TRIAZIN-8(7H)-ONE", "inchikey": "TWNSGXNSVFJHAC-WFOJNGAISA-N", "inchi": "InChI=1S/C30H24N6O2S2/c37-27-25(39-29-31-17-33(19-35(27)29)23-7-3-1-4-8-23)15-21-11-13-22(14-12-21)16-26-28(38)36-20-34(18-32-30(36)40-26)24-9-5-2-6-10-24/h1-16H,17-20H2/b25-15-,26-16+", "smiles": "O=C1N2CN(CN=C2S/C/1=C/c3ccc(\\C=C\\4/SC5=NCN(CN5C4=O)c6ccccc6)cc3)c7ccccc7"}, {"compound_id": 3232860, "pref_name": "3,9-BIS(ISODECYLOXY)-2,4,8,10-TETRAOXA-3,9-DIPHOSPHASPIRO[5.5]UNDECANE", "inchikey": "DZINNFAPCUPFRA-UHFFFAOYSA-N", "inchi": "InChI=1/C25H50O6P2/c1-5-7-9-11-13-15-17-23(3)30-32-22-26-25(19-27-32)20-28-33(29-21-25)31-24(4)18-16-14-12-10-8-6-2/h23-24H,5-22H2,1-4H3", "smiles": "O1P(OCC2(OCP(OC2)OC(C)CCCCCCCC)C1)OC(C)CCCCCCCC"}, {"compound_id": 3204268, "pref_name": "DIBENZ[A,C]ANTHRACENE", "inchikey": "RAASUWZPTOJQAY-UHFFFAOYSA-N", "inchi": "InChI=1/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H", "smiles": "C=1C=CC=2C=C3C=4C=CC=CC4C5=CC=CC=C5C3=CC2C1"}, {"compound_id": 3256352, "pref_name": "ALLYL DECANOATE", "inchikey": "DQVOTEHORLHPRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h4H,2-3,5-12H2,1H3", "smiles": "CCCCCCCCCC(=O)OCC=C"}, {"compound_id": 3198339, "pref_name": "BENZENE, [(PENTYLOXY)METHYL]-", "inchikey": "RSDLTJVQMXAXCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3", "smiles": "CCCCCOCc1ccccc1"}, {"compound_id": 3450541, "pref_name": "METHYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)PROPANOATE", "inchikey": "HGCXBDDMEQNZPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O5S/c1-5-14(6-2)11(17)15-7-12-10(13-15)21(18,19)8(3)9(16)20-4/h7-8H,5-6H2,1-4H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(C)C(=O)OC"}, {"compound_id": 3458497, "pref_name": "(S)-TERT-BUTYL 2-(3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLAMIDO)-3-PHENYLPROPANOATE", "inchikey": "BJESKFMGMHBOAL-DXRVJIQQSA-N", "inchi": "InChI=1S/C24H29NO6/c1-24(2,3)31-23(28)18(13-16-9-7-6-8-10-16)25-21(26)12-11-17-14-19(29-4)22(27)20(15-17)30-5/h6-12,14-15,18,27H,13H2,1-5H3,(H,25,26)/b12-11+/t18-/m0/s1", "smiles": "COc1cc(\\C=C\\C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)cc(OC)c1O"}, {"compound_id": 3427227, "pref_name": "[(6-METHYL-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID ", "inchikey": "PUHGLMILUJLANU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O6P2/c1-5-3-2-4-6(8-5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)", "smiles": "Cc1cccc(NC(P(=O)(O)O)P(=O)(O)O)n1"}, {"compound_id": 3261124, "pref_name": "SPIROXATRINE", "inchikey": "JVGBTTIJPBFLTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)", "smiles": "O=C1NCN(c2ccccc2)C13CCN(CC3)CC4COc5ccccc5O4"}, {"compound_id": 3437409, "pref_name": "5-BENZYLIDENE-2-(4-CHLOROPHENYLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "SIEULPBXBDVBDD-UVTDQMKNSA-N", "inchi": "InChI=1S/C16H11ClN2OS/c17-12-6-8-13(9-7-12)18-16-19-15(20)14(21-16)10-11-4-2-1-3-5-11/h1-10H,(H,18,19,20)/b14-10-", "smiles": "Clc1ccc(cc1)\\N=C\\2/NC(=O)\\C(=C\\c3ccccc3)\\S2"}, {"compound_id": 3258174, "pref_name": "1-CHLORO-3-FLUORO-2-NITROBENZENE", "inchikey": "GOIUPLBHNRTTIO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3ClFNO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H", "smiles": "O=[N+]([O-])C=1C(F)=CC=CC1Cl"}, {"compound_id": 3433369, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL N-PHENYLCARBAMATE", "inchikey": "ALUZYUVTYNIWFA-JMIXOCFKSA-N", "inchi": "InChI=1S/C41H55NO9/c1-7-24(2)36-27(5)18-19-40(51-36)22-32-21-31(50-40)17-16-26(4)35(49-39(45)42-30-14-9-8-10-15-30)25(3)12-11-13-29-23-47-37-34(43)28(6)20-33(38(44)48-32)41(29,37)46/h8-16,20,24-25,27,31-37,43,46H,7,17-19,21-23H2,1-6H3,(H,42,45)/b12-11+,26-16+,29-13+/t24?,25-,27-,31+,32-,33-,34+,35-,36+,37+,40+,41+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)Nc4ccccc4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3224461, "pref_name": "2-(TERT-BUTYL)-4-[1-[3-(TERT-BUTYL)-4-HYDROXYPHENYL]-1-METHYLETHYL]PHENYL BIS(4-NONYLPHENYL) PHOSPHITE", "inchikey": "GVCIJKWSBDKBJP-UHFFFAOYSA-N", "inchi": "InChI=1/C53H77O4P/c1-11-13-15-17-19-21-23-25-41-27-33-45(34-28-41)55-58(56-46-35-29-42(30-36-46)26-24-22-20-18-16-14-12-2)57-50-38-32-44(40-48(50)52(6,7)8)53(9,10)43-31-37-49(54)47(39-43)51(3,4)5/h27-40,54H,11-26H2,1-10H3", "smiles": "OC1=CC=C(C=C1C(C)(C)C)C(C2=CC=C(OP(OC3=CC=C(C=C3)CCCCCCCCC)OC4=CC=C(C=C4)CCCCCCCCC)C(=C2)C(C)(C)C)(C)C"}, {"compound_id": 3216703, "pref_name": "4-TERT-BUTYL-2,6-DICYCLOPENTYLPHENOL", "inchikey": "OHUBRCRQNDCACB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30O/c1-20(2,3)16-12-17(14-8-4-5-9-14)19(21)18(13-16)15-10-6-7-11-15/h12-15,21H,4-11H2,1-3H3", "smiles": "CC(C)(C)c1cc(C2CCCC2)c(O)c(c1)C1CCCC1"}, {"compound_id": 3200567, "pref_name": "5-(PHENYLMETHOXY)-1H-INDOLE-3-CARBALDEHYDE", "inchikey": "DJGNUBADRQIDNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO2/c18-10-13-9-17-16-7-6-14(8-15(13)16)19-11-12-4-2-1-3-5-12/h1-10,17H,11H2", "smiles": "O=Cc1c[nH]c2c1cc(OCc1ccccc1)cc2"}, {"compound_id": 2323701, "pref_name": "MAVORIXAFOR", "inchikey": "WVLHHLRVNDMIAR-IBGZPJMESA-N", "inchi": "InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1", "smiles": "NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21"}, {"compound_id": 3230553, "pref_name": "N,N,N-TRIMETHYL-3-[(PERFLUOROOCTANOYL)AMINO]-1-PROPANAMINIUM CHLORIDE", "inchikey": "PGFOVSGIFSWORI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15F15N2O/c1-31(2,3)6-4-5-30-7(32)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h4-6H2,1-3H3/p+1", "smiles": "[Cl-].C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3243701, "pref_name": "BENZENE, HEXAIODO-", "inchikey": "QNMKKFHJKJJOMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6I6/c7-1-2(8)4(10)6(12)5(11)3(1)9", "smiles": "Ic1c(I)c(I)c(I)c(I)c1I"}, {"compound_id": 3447841, "pref_name": "1-CYCLOPROPYL-3-(HYDROXY(4-PROPYLPHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "JEHXFCOPMIMCOI-NXVVXOECSA-N", "inchi": "InChI=1S/C17H19NO3/c1-2-3-11-4-6-12(7-5-11)16(20)15-14(19)10-18(17(15)21)13-8-9-13/h4-7,13,20H,2-3,8-10H2,1H3/b16-15-", "smiles": "CCCc1ccc(cc1)\\C(=C\\2/C(=O)CN(C3CC3)C2=O)\\O"}, {"compound_id": 2127704, "pref_name": "PATIDEGIB", "inchikey": "HZLFFNCLTRVYJG-WWGOJCOQSA-N", "inchi": "InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1", "smiles": "CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C"}, {"compound_id": 3448613, "pref_name": "(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S)-50-AMINO-5,11,29,35,47-PENTAKIS(4-AMINOBUTYL)-8,32-DI-SEC-BUTYL-17,23,41-TRIS(3-GUANIDINOPROPYL)-2,20,44-TRIISOBUTYL-26-ISOPROPYL-14,38-DIMETHYL-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-HEXADECAOXO-51-PHENYL-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-HEXADECAAZAHENPENTACONTAN-1-OIC ACID", "inchikey": "MNXYIZULWUNEHO-HAZBXKOASA-N", "inchi": "InChI=1S/C98H181N31O18/c1-15-59(11)77(93(144)122-66(36-21-26-44-100)86(137)126-75(95(146)147)53-57(7)8)128-88(139)67(37-22-27-45-101)116-79(130)61(13)115-83(134)71(41-31-49-112-97(107)108)120-91(142)74(52-56(5)6)125-85(136)72(42-32-50-113-98(109)110)121-92(143)76(58(9)10)127-87(138)69(39-24-29-47-103)123-94(145)78(60(12)16-2)129-89(140)68(38-23-28-46-102)117-80(131)62(14)114-82(133)70(40-30-48-111-96(105)106)119-90(141)73(51-55(3)4)124-84(135)65(35-20-25-43-99)118-81(132)64(104)54-63-33-18-17-19-34-63/h17-19,33-34,55-62,64-78H,15-16,20-32,35-54,99-104H2,1-14H3,(H,114,133)(H,115,134)(H,116,130)(H,117,131)(H,118,132)(H,119,141)(H,120,142)(H,121,143)(H,122,144)(H,123,145)(H,124,135)(H,125,136)(H,126,137)(H,127,138)(H,128,139)(H,129,140)(H,146,147)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t59-,60-,61-,62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O"}, {"compound_id": 3243297, "pref_name": "4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOL", "inchikey": "ISAVYTVYFVQUDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(O)cc1"}, {"compound_id": 3256286, "pref_name": "2,2',3,3',4,5,5'-HEPTABROMOBIPHENYL", "inchikey": "ODFOICVBRZRHID-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H", "smiles": "BrC1=CC(Br)=C(Br)C(=C1)C1=CC(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3457388, "pref_name": "(R)-2-(1-HYDROXY-3-METHYLBUT-2-YLAMINO)-6-[4-(5-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "BOLOCLITWRGHFA-LJQANCHMSA-N", "inchi": "InChI=1S/C23H28N8O/c1-14(2)9-19(32)28-23-29-21(20-22(30-23)31(13-26-20)15(3)4)27-18-7-5-16(6-8-18)17-10-24-12-25-11-17/h5-8,10-15,19,32H,9H2,1-4H3,(H2,27,28,29,30)/t19-/m1/s1", "smiles": "CC(C)C[C@@H](O)Nc1nc(Nc2ccc(cc2)c3cncnc3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3427836, "pref_name": "3-DIMETHYLAMINO-N-[7-(3-DIMETHYLAMINO-PROPIONYLAMINO)-9-OXO-9H-FLUOREN-2-YL]-PROPIONAMIDE ", "inchikey": "XYGVVZGRORVSNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4O3/c1-26(2)11-9-21(28)24-15-5-7-17-18-8-6-16(25-22(29)10-12-27(3)4)14-20(18)23(30)19(17)13-15/h5-8,13-14H,9-12H2,1-4H3,(H,24,28)(H,25,29)", "smiles": "CN(C)CCC(=O)Nc1ccc2c(c1)C(=O)c3cc(NC(=O)CCN(C)C)ccc23"}, {"compound_id": 3195760, "pref_name": "3,4-EPOXY-4-METHYLPENTAN-2-ONE", "inchikey": "NNQKVIBIXATSIX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c1-4(7)5-6(2,3)8-5/h5H,1-3H3", "smiles": "O=C(C)C1OC1(C)C"}, {"compound_id": 3261090, "pref_name": "DECYL 3,4,5-TRIHYDROXYBENZOATE", "inchikey": "AOTRKUOCGUXQCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O5/c1-2-3-4-5-6-7-8-9-10-22-17(21)13-11-14(18)16(20)15(19)12-13/h11-12,18-20H,2-10H2,1H3", "smiles": "CCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3218630, "pref_name": "2-HYDROXY-CHLORPROPAMIDE", "inchikey": "QRXRPQPWKRLTQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O4S/c1-2-5-12-10(15)13-18(16,17)9-4-3-7(11)6-8(9)14/h3-4,6,14H,2,5H2,1H3,(H2,12,13,15)", "smiles": "CCCN=C(NS(=O)(=O)c1ccc(cc1O)Cl)O"}, {"compound_id": 3254989, "pref_name": "11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-HEXANOATE", "inchikey": "DNSAKUGJOSFARZ-FOMYWIRZSA-N", "inchi": "InChI=1/C27H38O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h10,12,14,19-21,24,29,32H,4-9,11,13,15-16H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)COC(=O)CCCCC)C4(C)CC(O)C32)C"}, {"compound_id": 3236044, "pref_name": "13-HYDROXYOCTADECA-9,11-DIENOIC ACID", "inchikey": "HNICUWMFWZBIFP-IRQZEAMPSA-N", "inchi": "InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/C=CCCCCCCCC(=O)O"}, {"compound_id": 3222339, "pref_name": "1-BENZYL-4-[(4-FLUOROPHENYL)AMINO]PIPERIDINE-4-CARBOXAMIDE", "inchikey": "DICTXEPQAOBPNR-UHFFFAOYSA-N", "inchi": "InChI=1/C19H22FN3O/c20-16-6-8-17(9-7-16)22-19(18(21)24)10-12-23(13-11-19)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H2,21,24)", "smiles": "O=C(N)C1(NC2=CC=C(F)C=C2)CCN(CC=3C=CC=CC3)CC1"}, {"compound_id": 3215342, "pref_name": "N-OLEYLDIETHANOLAMIDE", "inchikey": "BITAPBDLHJQAID-KTKRTIGZSA-N", "inchi": "InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,24-25H,2-8,11-22H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCCN(CCO)CCO"}, {"compound_id": 3204175, "pref_name": "MC-LE", "inchikey": "OYGLUIQXUNEURB-BRMCJMJMSA-N", "inchi": "InChI=1S/C48H69N7O14/c1-25(2)22-36-46(64)54-40(48(67)68)29(6)42(60)51-34(19-21-39(57)58)45(63)50-33(17-16-26(3)23-27(4)37(69-10)24-32-14-12-11-13-15-32)28(5)41(59)52-35(47(65)66)18-20-38(56)55(9)31(8)44(62)49-30(7)43(61)53-36/h11-17,23,25,27-30,33-37,40H,8,18-22,24H2,1-7,9-10H3,(H,49,62)(H,50,63)(H,51,60)(H,52,59)(H,53,61)(H,54,64)(H,57,58)(H,65,66)(H,67,68)/b17-16+,26-23+/t27-,28-,29-,30+,33-,34-,35+,36-,37-,40+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCC(O)=O)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3203908, "pref_name": "STROMBINE", "inchikey": "XWSGEVNYFYKXCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)", "smiles": "CN(CC(=O)O)CC(=O)O"}, {"compound_id": 3248132, "pref_name": "CYCLOPENTADECANE", "inchikey": "SRONXYPFSAKOGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30/c1-2-4-6-8-10-12-14-15-13-11-9-7-5-3-1/h1-15H2", "smiles": "C1CCCCCCCCCCCCCC1"}, {"compound_id": 3454255, "pref_name": "N'-TERT-BUTYL-3,5-DIMETHYL-N'-(4-METHYLPENTANOYL)BENZOHYDRAZIDE", "inchikey": "GDMBRNZZYOENTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30N2O2/c1-13(2)8-9-17(22)21(19(5,6)7)20-18(23)16-11-14(3)10-15(4)12-16/h10-13H,8-9H2,1-7H3,(H,20,23)", "smiles": "CC(C)CCC(=O)N(NC(=O)c1cc(C)cc(C)c1)C(C)(C)C"}, {"compound_id": 3205955, "pref_name": "TOCOFENOXATE", "inchikey": "BSKVVWMQRIUXTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H55ClO4/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-22-37(8)23-21-33-30(7)35(28(5)29(6)36(33)42-37)41-34(39)24-40-32-19-17-31(38)18-20-32/h17-20,25-27H,9-16,21-24H2,1-8H3", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)COc3ccc(Cl)cc3)c(C)c(C)c2O1"}, {"compound_id": 3193653, "pref_name": "4-HYDROXYMETHYLPIPERIDINIUM CHLORIDE", "inchikey": "CPQFGECQYJPNCI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO.ClH/c8-5-6-1-3-7-4-2-6;/h6-8H,1-5H2;1H", "smiles": "[Cl-].OCC1CC[NH2+]CC1"}, {"compound_id": 3228070, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXAHEPTATRIACONTAN-1-OL", "inchikey": "DFVNYTSHNSXEMH-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3435145, "pref_name": "(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALENE-4-CARBOXYLIC ACID BUTYL ESTER", "inchikey": "QZLBIFKUUVPMBV-IMRHEYAYSA-N", "inchi": "InChI=1S/C26H29NO8/c1-5-6-7-32-26(28)23-17-12-35-27-24(17)16-11-19-18(33-13-34-19)10-15(16)22(23)14-8-20(29-2)25(31-4)21(9-14)30-3/h8-11,17,22-23H,5-7,12-13H2,1-4H3/t17-,22+,23-/m0/s1", "smiles": "CCCCOC(=O)[C@H]1[C@@H]2CON=C2c3cc4OCOc4cc3[C@H]1c5cc(OC)c(OC)c(OC)c5"}, {"compound_id": 3248823, "pref_name": "VAT VIOLET 14", "inchikey": "SQAQTWYUQXFOMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H8Cl3NO3/c22-8-5-11-17(14(24)6-8)25-18-12(19(11)26)7-13(23)15-16(18)21(28)10-4-2-1-3-9(10)20(15)27/h1-7H,(H,25,26)", "smiles": "Clc1cc(Cl)c2[nH]c3c4C(=O)c5ccccc5C(=O)c4c(Cl)cc3c(=O)c2c1"}, {"compound_id": 3255003, "pref_name": "DIVICINE", "inchikey": "ZMWZGZSARWJATP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4O2/c5-2-1(9)3(10)8-4(6)7-2/h9H,(H5,5,6,7,8,10)", "smiles": "NC1=C(O)C(O)=NC(=N)N1"}, {"compound_id": 3458040, "pref_name": "(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S)-32-((1H-INDOL-3-YL)METHYL)-2,11,26-TRIS(4-AMINOBUTYL)-20-BENZYL-17,38-DI-SEC-BUTYL-53-(2-((S)-2,4-DIAMINO-4-OXOBUTANAMIDO)-2-METHYLPROPANAMIDO)-5,14-BIS(3-GUANIDINOPROPYL)-47,50-BIS(4-HYDROXYBENZYL)-44-((R)-1-HYDROXYETHYL)-8-ISOBUTYL-29-ISOPROPYL-23,35,41-TRIMETHYL-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-HEPTADECAOXO-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-HEPTADECAAZAHEXAPENTACONTANE-1,56-DIOIC ACID", "inchikey": "PHBCZSFVAJJYKR-HKWUKEAPSA-N", "inchi": "InChI=1S/C117H183N31O27/c1-15-63(7)92(145-97(157)67(11)132-112(172)94(68(12)149)147-107(167)87(57-71-41-45-74(151)46-42-71)142-105(165)85(56-70-39-43-73(150)44-40-70)141-103(163)82(47-48-90(153)154)143-114(175)117(13,14)148-98(158)76(121)59-89(122)152)110(170)131-66(10)96(156)139-88(58-72-60-129-77-33-21-20-32-75(72)77)108(168)144-91(62(5)6)109(169)135-78(34-22-25-49-118)99(159)130-65(9)95(155)138-86(55-69-30-18-17-19-31-69)106(166)146-93(64(8)16-2)111(171)136-81(38-29-53-128-116(125)126)100(160)133-79(35-23-26-50-119)102(162)140-84(54-61(3)4)104(164)134-80(37-28-52-127-115(123)124)101(161)137-83(113(173)174)36-24-27-51-120/h17-21,30-33,39-46,60-68,76,78-88,91-94,129,149-151H,15-16,22-29,34-38,47-59,118-121H2,1-14H3,(H2,122,152)(H,130,159)(H,131,170)(H,132,172)(H,133,160)(H,134,164)(H,135,169)(H,136,171)(H,137,161)(H,138,155)(H,139,156)(H,140,162)(H,141,163)(H,142,165)(H,143,175)(H,144,168)(H,145,157)(H,146,166)(H,147,167)(H,148,158)(H,153,154)(H,173,174)(H4,123,124,127)(H4,125,126,128)/t63-,64-,65-,66-,67-,68+,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,91-,92-,93-,94-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC(=O)N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O"}, {"compound_id": 3428324, "pref_name": "5-(4-(2-(1-(BIPHENYL-4-YL)BUTYLIDENEAMINOOXY)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "CARUBENMPHPZTJ-QCWLDUFUSA-N", "inchi": "InChI=1S/C28H28N2O4S/c1-2-6-25(23-13-11-22(12-14-23)21-7-4-3-5-8-21)30-34-18-17-33-24-15-9-20(10-16-24)19-26-27(31)29-28(32)35-26/h3-5,7-16,26H,2,6,17-19H2,1H3,(H,29,31,32)/b30-25+", "smiles": "CCC\\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\\c3ccc(cc3)c4ccccc4"}, {"compound_id": 3228809, "pref_name": "4-BROMO-3-METHYLPYROCATECHOL", "inchikey": "SSIOQROWLGWJAH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7BrO2/c1-4-5(8)2-3-6(9)7(4)10/h2-3,9-10H,1H3", "smiles": "BrC1=CC=C(O)C(O)=C1C"}, {"compound_id": 3449099, "pref_name": "2-BROMO-N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]-BENZAMIDE", "inchikey": "DWRKSJMUNSGSBR-YSQWDHOWSA-N", "inchi": "InChI=1S/C29H26BrNO8/c1-34-22-8-14(9-23(35-2)27(22)36-3)24-16-10-20-21(39-13-38-20)11-17(16)26(18-12-37-29(33)25(18)24)31-28(32)15-6-4-5-7-19(15)30/h4-11,18,24-26H,12-13H2,1-3H3,(H,31,32)/t18-,24+,25-,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4ccccc4Br)c5cc6OCOc6cc25"}, {"compound_id": 3239113, "pref_name": "4-BUTOXYBENZYL ALCOHOL", "inchikey": "MGKNBDBZIKPUFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7,12H,2-3,8-9H2,1H3", "smiles": "CCCCOc1ccc(CO)cc1"}, {"compound_id": 3227923, "pref_name": "ETHYLAMINE, 3,5-DIMETHOXY-4-ETHOXYPHENYL-", "inchikey": "RHOGRSKNWDNCDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO3/c1-4-16-12-10(14-2)7-9(5-6-13)8-11(12)15-3/h7-8H,4-6,13H2,1-3H3", "smiles": "CCOC1=C(C=C(C=C1OC)CCN)OC"}, {"compound_id": 3251576, "pref_name": "2-CHLORO-1,4-NAPHTHOQUINONE", "inchikey": "CCTJHVLTAJTPBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H", "smiles": "ClC1=CC(=O)c2c(cccc2)C1=O"}, {"compound_id": 2318898, "pref_name": "SAR-407899", "inchikey": "KMNVOGVCCZNVNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2.ClH/c17-14-13-2-1-12(9-10(13)3-8-16-14)18-11-4-6-15-7-5-11;/h1-3,8-9,11,15H,4-7H2,(H,16,17);1H", "smiles": "Cl.O=c1[nH]ccc2cc(OC3CCNCC3)ccc12"}, {"compound_id": 3221681, "pref_name": "1,1'-(OCTADECYLIMINO)DIPROPAN-2-OL", "inchikey": "WPNICNOCPSBYTR-UHFFFAOYSA-N", "inchi": "InChI=1/C24H51NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(2)26)22-24(3)27/h23-24,26-27H,4-22H2,1-3H3", "smiles": "OC(C)CN(CCCCCCCCCCCCCCCCCC)CC(O)C"}, {"compound_id": 3204790, "pref_name": "11-HYDROXYPROGESTERONE", "inchikey": "BFZHCUBIASXHPK-AYHYENMDSA-N", "inchi": "InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18?,19+,20-,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(C[C@]12C)O"}, {"compound_id": 3218547, "pref_name": "2-((4-AMINO-3-ETHYL-5-METHYLPHENYL)METHYL)-4-((4-AMINOPHENYL)METHYL)ANILINE", "inchikey": "VLTOJJNAVJHSOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3/c1-3-19-13-18(10-15(2)23(19)26)14-20-12-17(6-9-22(20)25)11-16-4-7-21(24)8-5-16/h4-10,12-13H,3,11,14,24-26H2,1-2H3", "smiles": "CCc1c(N)c(C)cc(Cc2c(N)ccc(Cc3ccc(N)cc3)c2)c1"}, {"compound_id": 3231441, "pref_name": "3,5-DICHLORO-.ALPHA.-METHYLSTYRENE", "inchikey": "CSXMJJOTTRDXHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2/c1-6(2)7-3-8(10)5-9(11)4-7/h3-5H,1H2,2H3", "smiles": "CC(=C)c1cc(Cl)cc(Cl)c1"}, {"compound_id": 3213094, "pref_name": "DEC-1-YNE", "inchikey": "ILLHQJIJCRNRCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18/c1-3-5-7-9-10-8-6-4-2/h1H,4-10H2,2H3", "smiles": "C#CCCCCCCCC"}, {"compound_id": 3430357, "pref_name": "2-(4-(METHYLSULFONYL)PHENYL)-N-(THIOPHEN-2-YLMETHYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "NHWBUIULKLBZEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14F3N3O2S2/c1-27(24,25)13-6-4-11(5-7-13)16-22-14(17(18,19)20)9-15(23-16)21-10-12-3-2-8-26-12/h2-9H,10H2,1H3,(H,21,22,23)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NCc3cccs3)cc(n2)C(F)(F)F"}, {"compound_id": 3198630, "pref_name": "NORTETRAZEPAM [INN:DCF]", "inchikey": "FDRMSENAXZDFTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h4,6-8H,1-3,5,9H2,(H,18,19)", "smiles": "c1cc2c(cc1Cl)C(=NCC(=O)N2)C3=CCCCC3"}, {"compound_id": 3246325, "pref_name": "4-HYDROXY-5-[[(METHYLPHENYL)SULPHONYL]AMINO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "RNYIFEPXNWWHGG-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15NO9S3/c1-10-4-2-3-5-16(10)28(20,21)18-14-8-12(29(22,23)24)6-11-7-13(30(25,26)27)9-15(19)17(11)14/h2-9,18-19H,1H3,(H,22,23,24)(H,25,26,27)", "smiles": "O=S(=O)(O)C=1C=C(O)C=2C(C1)=CC(=CC2NS(=O)(=O)C=3C=CC=CC3C)S(=O)(=O)O"}, {"compound_id": 3242072, "pref_name": "BENZENEBORONIC ACID, P-CHLORO-", "inchikey": "CAYQIZIAYYNFCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6BClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H", "smiles": "OB(O)c1ccc(Cl)cc1"}, {"compound_id": 3202245, "pref_name": "C12-ALKYL-5-ETHOXY-SULFATE", "inchikey": "PGQXGWUGIBIDNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O9S/c1-2-3-4-5-6-7-8-9-10-11-12-26-13-14-27-15-16-28-17-18-29-19-20-30-21-22-31-32(23,24)25/h2-22H2,1H3,(H,23,24,25)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3193823, "pref_name": "2-CHLORO-4-FLUOROPHENOL", "inchikey": "IGYXYGDEYHNFFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClFO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H", "smiles": "Oc1ccc(F)cc1Cl"}, {"compound_id": 3427316, "pref_name": "6-BENZYLTHIOINOSINE", "inchikey": "OMJRXFOHHLLDFR-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H18N4O4S/c22-6-11-13(23)14(24)17(25-11)21-9-20-12-15(21)18-8-19-16(12)26-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-24H,6-7H2/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccccc4)ncnc23"}, {"compound_id": 3451301, "pref_name": "(4-BENZYLPIPERIDIN-1-YL)(3-(3-BROMOPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)METHANETHIONE", "inchikey": "XPBCHOQXFZLQLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24BrN3S/c23-20-8-4-7-19(16-20)21-11-14-26(24-21)22(27)25-12-9-18(10-13-25)15-17-5-2-1-3-6-17/h1-8,16,18H,9-15H2", "smiles": "Brc1cccc(c1)C2=NN(CC2)C(=S)N3CCC(Cc4ccccc4)CC3"}, {"compound_id": 3197635, "pref_name": "DIHEXADECYL PHTHALATE", "inchikey": "WKXCGJKBBBBNPF-UHFFFAOYSA-N", "inchi": "InChI=1/C40H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-43-39(41)37-33-29-30-34-38(37)40(42)44-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34H,3-28,31-32,35-36H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCCCC)C=1C=CC=CC1C(=O)OCCCCCCCCCCCCCCCC"}, {"compound_id": 3433069, "pref_name": "N-(4-(5-(BUTOXYMETHYL)ISOXAZOL-3-YL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "MSQIAOJHSRTFPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F2N3O4/c1-2-3-11-30-13-16-12-19(27-31-16)14-7-9-15(10-8-14)25-22(29)26-21(28)20-17(23)5-4-6-18(20)24/h4-10,12H,2-3,11,13H2,1H3,(H2,25,26,28,29)", "smiles": "CCCCOCc1onc(c1)c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2"}, {"compound_id": 3220632, "pref_name": "ARGOPHYLLONE B", "inchikey": "SABWSNQUHUSJLI-PMNMUVNTSA-N", "smiles": "C/C=C(/C)C(=O)O[C@@H]1C[C@@]2([C@H](O2)CC(=O)[C@@H](C[C@@H]3[C@@H]1C(=C)C(=O)O3)CO)C"}, {"compound_id": 3247294, "pref_name": "SULPHOSUCCINIC ACID", "inchikey": "ULUAUXLGCMPNKK-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)", "smiles": "OC(=O)CC(C(=O)O)S(=O)(=O)O"}, {"compound_id": 3234627, "pref_name": "DECANOIC ACID, HEXADECYL ESTER", "inchikey": "QICHMCRJUKQZRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-28-26(27)24-22-20-18-10-8-6-4-2/h3-25H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC"}, {"compound_id": 3261025, "pref_name": "1,3,5-TRIAZINE-2,4,6-TRIAMINE, N2,N4,N6-TRIS[4-[(1,4-DIMETHYLPENTYL)AMINO]PHENYL]-", "inchikey": "BONQQGMOTXODRC-UHFFFAOYSA-N", "inchi": "InChI=1/C42H63N9/c1-28(2)10-13-31(7)43-34-16-22-37(23-17-34)46-40-49-41(47-38-24-18-35(19-25-38)44-32(8)14-11-29(3)4)51-42(50-40)48-39-26-20-36(21-27-39)45-33(9)15-12-30(5)6/h16-33,43-45H,10-15H2,1-9H3,(H3,46,47,48,49,50,51)", "smiles": "CC(C)CCC(C)NC1=CC=C(NC2=NC(NC3=CC=C(NC(C)CCC(C)C)C=C3)=NC(NC3=CC=C(NC(C)CCC(C)C)C=C3)=N2)C=C1"}, {"compound_id": 3248869, "pref_name": "1-OCTYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "RAIXQSNYRUTLRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N2O2/c1-2-3-4-5-6-7-8-13-9-10(14)12-11(13)15/h2-9H2,1H3,(H,12,14,15)", "smiles": "CCCCCCCCN1CC(=O)NC1=O"}, {"compound_id": 3430250, "pref_name": "2-(2-(4-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-NITROPHENYL)ACETAMIDE", "inchikey": "YONYXXDMLIGJSI-DYTRJAOYSA-N", "inchi": "InChI=1S/C18H15FN4O3S/c1-22-16(11-27-18(22)21-14-4-2-12(19)3-5-14)10-17(24)20-13-6-8-15(9-7-13)23(25)26/h2-9,11H,10H2,1H3,(H,20,24)/b21-18+", "smiles": "CN1C(=CS/C/1=N/c2ccc(F)cc2)CC(=O)Nc3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3454016, "pref_name": "(R)-4-((R)-1-OXO-1-(PROP-2-YNYLOXY)PROPAN-2-YLOXY)PHENYL 2-(4-(5-CHLORO-3-FLUOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "YOCKMWQVTVGWAB-IAGOWNOFSA-N", "inchi": "InChI=1S/C26H21ClFNO7/c1-4-13-32-25(30)16(2)33-19-7-11-22(12-8-19)36-26(31)17(3)34-20-5-9-21(10-6-20)35-24-23(28)14-18(27)15-29-24/h1,5-12,14-17H,13H2,2-3H3/t16-,17-/m1/s1", "smiles": "C[C@@H](Oc1ccc(OC(=O)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2)cc1)C(=O)OCC#C"}, {"compound_id": 3440308, "pref_name": "(PYRIDIN-4-YLAMINO)METHYLENEDIPHOSPHONIC ACID", "inchikey": "HBGRETPFBONMPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O6P2/c9-15(10,11)6(16(12,13)14)8-5-1-3-7-4-2-5/h1-4,6H,(H,7,8)(H2,9,10,11)(H2,12,13,14)", "smiles": "OP(=O)(O)C(Nc1ccncc1)P(=O)(O)O"}, {"compound_id": 2125449, "pref_name": "THIOPENTAL SODIUM", "inchikey": "AWLILQARPMWUHA-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1", "smiles": "CCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+]"}, {"compound_id": 2126964, "pref_name": "ICOSABUTATE", "inchikey": "VOGXDRFFBBLZBT-AAQCHOMXSA-N", "inchi": "InChI=1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/b6-5-,9-8-,12-11-,15-14-,18-17-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCOC(CC)C(=O)O"}, {"compound_id": 3447496, "pref_name": "3-(PIPERIDIN-1-YL)PROPYL 2,2-DIPHENYLPROPANOATE", "inchikey": "LKIIQLHDROVJLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO2/c1-23(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22(25)26-19-11-18-24-16-9-4-10-17-24/h2-3,5-8,12-15H,4,9-11,16-19H2,1H3", "smiles": "CC(C(=O)OCCCN1CCCCC1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3236574, "pref_name": "SULFACHRYSOIDINE", "inchikey": "ZELCNSAUMHNSSU-ISLYRVAYSA-N", "inchi": "InChI=1S/C13H13N5O4S/c14-7-5-10(13(19)20)12(11(15)6-7)18-17-8-1-3-9(4-2-8)23(16,21)22/h1-6H,14-15H2,(H,19,20)(H2,16,21,22)/b18-17+", "smiles": "c1cc(ccc1/N=N/c2c(cc(cc2N)N)C(=O)O)S(=O)(=O)N"}, {"compound_id": 3435727, "pref_name": "N-[4-(4-CHLOROPHENYL)-THIAZOL-2-YL]-N'-(2-METHOXYPHENYL)-[1,3,4]THIADIAZOLE-2,5-DIAMINE", "inchikey": "YGXOIIITTGQOCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN5OS2/c1-25-15-5-3-2-4-13(15)20-17-23-24-18(27-17)22-16-21-14(10-26-16)11-6-8-12(19)9-7-11/h2-10H,1H3,(H,20,23)(H,21,22,24)", "smiles": "COc1ccccc1Nc2nnc(Nc3nc(cs3)c4ccc(Cl)cc4)s2"}, {"compound_id": 3435687, "pref_name": "2-AMINO-5-[2-(PHENYLSULFONYL)PHENYL]-1,3,4-OXADIAZOLE", "inchikey": "IGDXIVLZWPWVRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O3S/c15-14-17-16-13(20-14)11-8-4-5-9-12(11)21(18,19)10-6-2-1-3-7-10/h1-9H,(H2,15,17)", "smiles": "Nc1oc(nn1)c2ccccc2S(=O)(=O)c3ccccc3"}, {"compound_id": 3441452, "pref_name": "METHYL 1-(TRICHLOROMETHYL)-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLATE", "inchikey": "CJWDYOHIEVDNQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl3N2O2/c1-21-13(20)10-6-8-7-4-2-3-5-9(7)18-11(8)12(19-10)14(15,16)17/h2-5,10,12,18-19H,6H2,1H3", "smiles": "COC(=O)C1Cc2c([nH]c3ccccc23)C(N1)C(Cl)(Cl)Cl"}, {"compound_id": 3231741, "pref_name": "13-DODECYL-1,4,7,10-TETRAOXA-13-AZACYCLOPENTADECANE", "inchikey": "PTQYCIMKWDCVIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-23-13-15-24-17-19-26-21-22-27-20-18-25-16-14-23/h2-22H2,1H3", "smiles": "CCCCCCCCCCCCN1CCOCCOCCOCCOCC1"}, {"compound_id": 3226098, "pref_name": "1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL 5-OXO-DL-PROLINATE", "inchikey": "XODDLQGGEAGBHB-JYWPOGKJSA-N", "inchi": "InChI=1/C15H23NO3/c1-14(2)9-6-7-15(14,3)11(8-9)19-13(18)10-4-5-12(17)16-10/h9-11H,4-8H2,1-3H3,(H,16,17)", "smiles": "O=C1NC(C(=O)OC2CC3CCC2(C)C3(C)C)CC1"}, {"compound_id": 3451180, "pref_name": "3-[3-{4-(4-CHLOROBENZOYL)PIPERAZIN-1-YL}PROPOXY]BENZALDEHYDE", "inchikey": "WEEIAVWIESJZLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClN2O3/c22-19-7-5-18(6-8-19)21(26)24-12-10-23(11-13-24)9-2-14-27-20-4-1-3-17(15-20)16-25/h1,3-8,15-16H,2,9-14H2", "smiles": "Clc1ccc(cc1)C(=O)N2CCN(CCCOc3cccc(C=O)c3)CC2"}, {"compound_id": 3209644, "pref_name": "2,2'-OXYBIS(TOLUENE-5-SULPHONOHYDRAZIDE)", "inchikey": "ATVQEZWXVATLEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O5S2/c1-9-7-11(24(19,20)17-15)3-5-13(9)23-14-6-4-12(8-10(14)2)25(21,22)18-16/h3-8,17-18H,15-16H2,1-2H3", "smiles": "Cc1c(Oc2c(C)cc(cc2)S(=O)(=O)NN)ccc(c1)S(=O)(=O)NN"}, {"compound_id": 2127858, "pref_name": "PIXANTRONE", "inchikey": "PEZPMAYDXJQYRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2", "smiles": "NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O"}, {"compound_id": 3439438, "pref_name": "2-(5-AMINONAPHTHYLOXY)-1-(MORPHOLINO)-1-ETHANONE", "inchikey": "AKBGIVLMQYGNNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O3/c17-14-5-1-4-13-12(14)3-2-6-15(13)21-11-16(19)18-7-9-20-10-8-18/h1-6H,7-11,17H2", "smiles": "Nc1cccc2c(OCC(=O)N3CCOCC3)cccc12"}, {"compound_id": 3248274, "pref_name": "N-METHYL-N-(1,1,2,2-TETRAFLUOROETHYL)BENZENESULPHONAMIDE", "inchikey": "AGLGUWZOXRWJKP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9F4NO2S/c1-14(9(12,13)8(10)11)17(15,16)7-5-3-2-4-6-7/h2-6,8H,1H3", "smiles": "O=S(=O)(C=1C=CC=CC1)N(C)C(F)(F)C(F)F"}, {"compound_id": 3227291, "pref_name": "2-[(3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDENYL)OXY]ETHYL METHACRYLATE", "inchikey": "ULPUFTCUHBFSOE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22O3/c1-10(2)16(17)19-8-7-18-14-6-5-13-11-3-4-12(9-11)15(13)14/h5-6,11-15H,1,3-4,7-9H2,2H3", "smiles": "O=C(OCCOC1C=CC2C3CCC(C3)C12)C(=C)C"}, {"compound_id": 3429434, "pref_name": "2-(2-(1-(PYRIDIN-3-YL)ETHYLIDENE)HYDRAZINYL)BENZO[D]OXAZOLE ", "inchikey": "FIIFUZMOBYKEKM-LICLKQGHSA-N", "inchi": "InChI=1S/C14H12N4O/c1-10(11-5-4-8-15-9-11)17-18-14-16-12-6-2-3-7-13(12)19-14/h2-9H,1H3,(H,16,18)/b17-10+", "smiles": "C\\C(=N/Nc1oc2ccccc2n1)\\c3cccnc3"}, {"compound_id": 3229003, "pref_name": "2-[(1-ETHYL-3-METHYLPENTYLIDENE)AMINO]ETHANOL", "inchikey": "OSNSQCLFYFFSMC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21NO/c1-4-9(3)8-10(5-2)11-6-7-12/h9,12H,4-8H2,1-3H3", "smiles": "OCCN=C(CC)CC(C)CC"}, {"compound_id": 3441506, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(3-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "MSXOXGYVMNFDFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClFN4O3/c1-17(2,3)23-16(24)14(18)12(8-20-23)25-9-13-21-22-15(26-13)10-5-4-6-11(19)7-10/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3cccc(F)c3"}, {"compound_id": 3222623, "pref_name": "PENTADECANAL", "inchikey": "XGQJZNCFDLXSIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3", "smiles": "O=CCCCCCCCCCCCCCC"}, {"compound_id": 3236364, "pref_name": "5-PHENYLPENTA-2,4-DIENOPHENONE", "inchikey": "QONKLJMPKWQQFG-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14O/c18-17(16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-14H", "smiles": "O=C(C=CC=CC=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3235303, "pref_name": "(R)-O-DESMETHYL NAPROXEN", "inchikey": "XWJUDDGELKXYNO-MRVPVSSYSA-N", "inchi": "InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16)/t8-/m1/s1", "smiles": "C[C@@H](C(O)=O)c1ccc2cc(O)ccc2c1"}, {"compound_id": 3428854, "pref_name": "2-(4-((3-BUTYL-5-(2-METHOXY-2-OXOETHYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "WLAITKXCPFIYJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O5S/c1-3-4-9-20-26-27-24(34-15-21(29)33-2)28(20)14-16-10-12-17(13-11-16)25-22(30)18-7-5-6-8-19(18)23(31)32/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,25,30)(H,31,32)", "smiles": "CCCCc1nnc(SCC(=O)OC)n1Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2"}, {"compound_id": 3209961, "pref_name": "ALLYL TRIFLUOROACETATE", "inchikey": "XIVPVSIDXBTZLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5F3O2/c1-2-3-10-4(9)5(6,7)8/h2H,1,3H2", "smiles": "FC(F)(F)C(=O)OCC=C"}, {"compound_id": 3232803, "pref_name": "3-HYDROXYPHENETHYL ALCOHOL", "inchikey": "AMQIPHZFLIDOCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,9-10H,4-5H2", "smiles": "OCCc1cc(O)ccc1"}, {"compound_id": 3224228, "pref_name": "3,4-DIHYDRO-3,4-DIOXO-1-NAPHTHALENESULFONIC ACID", "inchikey": "PZTGRDMCBZUJDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O5S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5H,(H,13,14,15)", "smiles": "OS(=O)(=O)C1=CC(=O)C(=O)c2ccccc12"}, {"compound_id": 3255617, "pref_name": "UNDECANAL PROPYLENEGLYCOL ACETAL", "inchikey": "ZOJCTKZSRSUPTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3", "smiles": "CCCCCCCCCCC1OCC(C)O1"}, {"compound_id": 3224600, "pref_name": "DOCOSANOIC ACID, 1,1'-(2-HYDROXY-1,3-PROPANEDIYL) ESTER", "inchikey": "GYNODFLZPXTEPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45,48H,3-44H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3428252, "pref_name": "VANILLIC ACID", "inchikey": "WKOLLVMJNQIZCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)", "smiles": "COc1cc(ccc1O)C(=O)O"}, {"compound_id": 3222268, "pref_name": "1,3-BIS(2-ISOCYANATO-2-PROPYL)BENZENE", "inchikey": "AZYRZNIYJDKRHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-8H,1-4H3", "smiles": "CC(C)(N=C=O)c1cccc(c1)C(C)(C)N=C=O"}, {"compound_id": 3258714, "pref_name": "BIS(2-AMINOETHYL) OCTADECYL PHOSPHATE", "inchikey": "KQMUNPGDNRFCHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H49N2O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-29(25,27-21-18-23)28-22-19-24/h2-24H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOP(=O)(OCCN)OCCN"}, {"compound_id": 3458562, "pref_name": "1-(BENZYLOXY)-5-ISOPROPYL-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "KQMGALDLJMYKQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O2S2/c1-14(2)17-18(23)21-20(25)22(24-13-15-9-5-3-6-10-15)19(17)26-16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3,(H,21,23,25)", "smiles": "CC(C)C1=C(Sc2ccccc2)N(OCc3ccccc3)C(=S)NC1=O"}, {"compound_id": 3197724, "pref_name": "(R)-BETA-AMINOPHENETHYL ALCOHOL", "inchikey": "IJXJGQCXFSSHNL-QMMMGPOBSA-N", "inchi": "InChI=1S/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1", "smiles": "[NH3+][C@H](CO)c1ccccc1"}, {"compound_id": 3251965, "pref_name": "(S)-3-PYRROLIDINOL", "inchikey": "JHHZLHWJQPUNKB-BYPYZUCNSA-N", "inchi": "InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2/t4-/m0/s1", "smiles": "O[C@H]1CC[NH2+]C1"}, {"compound_id": 2126466, "pref_name": "DIENOGEST", "inchikey": "AZFLJNIPTRTECV-FUMNGEBKSA-N", "inchi": "InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1", "smiles": "C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N"}, {"compound_id": 3206531, "pref_name": "LOTIFAZOLE", "inchikey": "SMQXDOVGKKMUIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl3N2O2S/c13-12(14,15)7-19-11(18)17-10-16-9(6-20-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18)", "smiles": "ClC(Cl)(Cl)COC(=O)Nc1scc(n1)c2ccccc2"}, {"compound_id": 3201275, "pref_name": "3-(1-NITROSOPYRROLIDIN-2-YL)PYRIDINE", "inchikey": "XKABJYQDMJTNGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2", "smiles": "c1cc(cnc1)C1CCCN1N=O"}, {"compound_id": 3436386, "pref_name": "1-(3,4-DIMETHOXYPHENYL)-4-PHENYL-[1,2,4]TRIAZOLO[4,3-A]QUINAZOLIN-5(4H)-ONE", "inchikey": "BHVADGNAGMOESE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N4O3/c1-29-19-13-12-15(14-20(19)30-2)21-24-25-23-26(16-8-4-3-5-9-16)22(28)17-10-6-7-11-18(17)27(21)23/h3-14H,1-2H3", "smiles": "COc1ccc(cc1OC)c2nnc3N(C(=O)c4ccccc4n23)c5ccccc5"}, {"compound_id": 3449055, "pref_name": "CYANOPHOS", "inchikey": "SCKHCCSZFPSHGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3", "smiles": "COP(=S)(OC)Oc1ccc(cc1)C#N"}, {"compound_id": 3435146, "pref_name": "(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALENE-4-CARBOXYLIC ACID OCTYL ESTER", "inchikey": "CNQJYKJLCBDKGQ-KWTBFXGESA-N", "inchi": "InChI=1S/C30H37NO8/c1-5-6-7-8-9-10-11-36-30(32)27-21-16-39-31-28(21)20-15-23-22(37-17-38-23)14-19(20)26(27)18-12-24(33-2)29(35-4)25(13-18)34-3/h12-15,21,26-27H,5-11,16-17H2,1-4H3/t21-,26+,27-/m0/s1", "smiles": "CCCCCCCCOC(=O)[C@H]1[C@@H]2CON=C2c3cc4OCOc4cc3[C@H]1c5cc(OC)c(OC)c(OC)c5"}, {"compound_id": 3241898, "pref_name": "4-(HEXYLOXY)PHENOL", "inchikey": "XIIIHRLCKLSYNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3", "smiles": "CCCCCCOc1ccc(O)cc1"}, {"compound_id": 3249943, "pref_name": "(S)-6,7-DIHYDRO-4,7-DIMETHYL-5H-2-PYRINDINE (ACTINIDINE)", "inchikey": "ZHQQRIUYLMXDPP-JLDDOWRYNA-N", "inchi": "InChI=1/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/s2", "smiles": "C[C@H]1CCC2=C(C=NC=C12)C"}, {"compound_id": 3219234, "pref_name": "2,3-DIPHENYLBUTANE-2,3-DIOL", "inchikey": "URPRLFISKOCZHR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18O2/c1-15(17,13-9-5-3-6-10-13)16(2,18)14-11-7-4-8-12-14/h3-12,17-18H,1-2H3", "smiles": "OC(C=1C=CC=CC1)(C)C(O)(C=2C=CC=CC2)C"}, {"compound_id": 3440041, "pref_name": "4,5-DIHYDRO-7-HEXYLOXY-TETRAZOLO[1,5-A]QUINOLINE", "inchikey": "KLMDJSKQGABAQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N4O/c1-2-3-4-5-10-20-13-7-8-14-12(11-13)6-9-15-16-17-18-19(14)15/h7-8,11H,2-6,9-10H2,1H3", "smiles": "CCCCCCOc1ccc2c(CCc3nnnn23)c1"}, {"compound_id": 3449628, "pref_name": "(R)-6-CHLORO-N2-ISOPROPYL-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "BJSAUKVRPQANTD-SNVBAGLBSA-N", "inchi": "InChI=1S/C14H18ClN5/c1-9(2)16-13-18-12(15)19-14(20-13)17-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,16,17,18,19,20)/t10-/m1/s1", "smiles": "CC(C)Nc1nc(Cl)nc(N[C@H](C)c2ccccc2)n1"}, {"compound_id": 3442597, "pref_name": "2,4,5-TRIPHENYL-5-PROPYL-4,5-DIHYDROFURAN-3-CARBONITRELE", "inchikey": "RFEDQALUDQNLHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23NO/c1-2-18-26(22-16-10-5-11-17-22)24(20-12-6-3-7-13-20)23(19-27)25(28-26)21-14-8-4-9-15-21/h3-17,24H,2,18H2,1H3", "smiles": "CCCC1(OC(=C(C#N)C1c2ccccc2)c3ccccc3)c4ccccc4"}, {"compound_id": 3226199, "pref_name": "TP_1410", "inchikey": "AYCQMFKICBOZAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl12O/c19-9-10(20)12(22)7-4-8-6(3-1-2-5(7)11(9,21)15(12,25)26)13(23)16(27,28)14(8,24)18(30)17(13,29)31-18/h5-8H,1-4H2", "smiles": "ClC1=C(Cl)C2(Cl)C3CC4C(CCCC3C1(Cl)C2(Cl)Cl)C1(Cl)C2(Cl)OC2(Cl)C4(Cl)C1(Cl)Cl"}, {"compound_id": 3448563, "pref_name": "RAC-N-BUTYL-2-ACETYLAMINO-2-ETHOXYCARBONYL-3-(2-FURYL)PROPANAMIDE", "inchikey": "VINQVROPACZGQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O5/c1-4-6-9-17-14(20)16(18-12(3)19,15(21)22-5-2)11-13-8-7-10-23-13/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,20)(H,18,19)", "smiles": "CCCCNC(=O)C(Cc1occc1)(NC(=O)C)C(=O)OCC"}, {"compound_id": 3260743, "pref_name": "2,6,6-TRIMETHYL-2-CYCLOHEXENE-1-ACETONITRILE", "inchikey": "DVISWOPVEBTPRG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17N/c1-9-5-4-7-11(2,3)10(9)6-8-12/h5,10H,4,6-7H2,1-3H3", "smiles": "N#CCC1C(=CCCC1(C)C)C"}, {"compound_id": 3459319, "pref_name": "N,4-DIMETHYL-N-(2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-5-YL)ETHYL)BENZAMIDE DIHYDROBROMIDE", "inchikey": "HYWFAVMCIKKRTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N4OS.2BrH/c1-4-10-24-12-14-25(15-13-24)21-22-16-19(27-21)9-11-23(3)20(26)18-7-5-17(2)6-8-18;;/h5-8,16H,4,9-15H2,1-3H3;2*1H", "smiles": "Br.Br.CCCN1CCN(CC1)c2ncc(CCN(C)C(=O)c3ccc(C)cc3)s2"}, {"compound_id": 3451420, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-[(4-FLUOROPHENYL)METHYLENE]PROPANEHYDRAZIDE", "inchikey": "AZDVIHIVCDEJDS-AFUMVMLFSA-N", "inchi": "InChI=1S/C22H18F2N2O/c1-15(22(27)26-25-14-16-7-10-19(23)11-8-16)18-9-12-20(21(24)13-18)17-5-3-2-4-6-17/h2-15H,1H3,(H,26,27)/b25-14+", "smiles": "CC(C(=O)N\\N=C\\c1ccc(F)cc1)c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3445546, "pref_name": "4-O-DEMETHYLEPIPODOPHYLLOTOXINYL-NICOTINATE", "inchikey": "IIDJKVVISXCXFB-YMACDFMISA-N", "inchi": "InChI=1S/C27H23NO9/c1-32-20-6-14(7-21(33-2)24(20)29)22-15-8-18-19(36-12-35-18)9-16(15)25(17-11-34-27(31)23(17)22)37-26(30)13-4-3-5-28-10-13/h3-10,17,22-23,25,29H,11-12H2,1-2H3/t17-,22+,23-,25+/m0/s1", "smiles": "COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)c4cccnc4)c5cc6OCOc6cc25"}, {"compound_id": 3451168, "pref_name": "2-(2-(4-METHYLBENZYLIDENE)HYDRAZINYL)-N-(4-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)PHENYL)ACETAMIDE", "inchikey": "LXMUDERUKMCQEK-CVKSISIWSA-N", "inchi": "InChI=1S/C25H23N5O2/c1-17-7-9-19(10-8-17)15-26-27-16-24(31)29-20-11-13-21(14-12-20)30-18(2)28-23-6-4-3-5-22(23)25(30)32/h3-15,27H,16H2,1-2H3,(H,29,31)/b26-15+", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(NC(=O)CN\\N=C\\c4ccc(C)cc4)cc3"}, {"compound_id": 3232068, "pref_name": "4-METHYLOCTANOIC ACID", "inchikey": "LEGGANXCVQPIAI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)", "smiles": "O=C(O)CCC(C)CCCC"}, {"compound_id": 3212250, "pref_name": "(7-METHOXYNAPHTHALEN-1-YL)ACETONITRILE", "inchikey": "PYJMGUQHJINLLD-UHFFFAOYSA-N", "smiles": "COC1=CC=C2C=CC=C(C2=C1)CC#N"}, {"compound_id": 3450578, "pref_name": "N-(BIPHENYL-2-YL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "VHUQMMXFLWRVDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3O/c1-24-11-14(16(23-24)18(19,20)21)17(25)22-15-10-6-5-9-13(15)12-7-3-2-4-8-12/h2-11H,1H3,(H,22,25)", "smiles": "Cn1cc(C(=O)Nc2ccccc2c3ccccc3)c(n1)C(F)(F)F"}, {"compound_id": 3202201, "pref_name": "LORAJMINE", "inchikey": "LAHDERDHXJFFJU-KBFYUGGWSA-N", "inchi": "InChI=1/C22H27ClN2O3/c1-3-11-12-8-15-19-22(13-6-4-5-7-14(13)24(19)2)9-16(25(15)21(11)27)18(12)20(22)28-17(26)10-23/h4-7,11-12,15-16,18-21,27H,3,8-10H2,1-2H3", "smiles": "O=C(OC1C2C3N4C(O)C(CC)C2CC4C5N(C=6C=CC=CC6C15C3)C)CCl"}, {"compound_id": 3459306, "pref_name": "4-((5-CHLORO-2-PHENYL-1H-INDOL-3-YL)(5-METHYL-2-PHENYL-1H-INDOL-3-YL)METHYL)-3-METHYL-1HPYRAZOL-5(4H)-ONE", "inchikey": "WOPRZOMOSSUCCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H27ClN4O/c1-19-13-15-26-24(17-19)29(32(36-26)21-9-5-3-6-10-21)31(28-20(2)38-39-34(28)40)30-25-18-23(35)14-16-27(25)37-33(30)22-11-7-4-8-12-22/h3-18,28,31,36-37H,1-2H3,(H,39,40)", "smiles": "CC1=NNC(=O)C1C(c2c([nH]c3ccc(C)cc23)c4ccccc4)c5c([nH]c6ccc(Cl)cc56)c7ccccc7"}, {"compound_id": 3432838, "pref_name": "(E)-2,3-DIMETHOXY-4'-METHOXYCHALCONE ", "inchikey": "IECVLMVZGCYCSZ-FMIVXFBMSA-N", "inchi": "InChI=1S/C18H18O4/c1-20-15-10-7-13(8-11-15)16(19)12-9-14-5-4-6-17(21-2)18(14)22-3/h4-12H,1-3H3/b12-9+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2cccc(OC)c2OC"}, {"compound_id": 3429712, "pref_name": "CIS-SOLAMIN", "inchikey": "RBSBTRALZZSVBA-DIPXFSDISA-N", "inchi": "InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31-,32+,33-,34+/m0/s1", "smiles": "CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC2=C[C@H](C)OC2=O"}, {"compound_id": 3442986, "pref_name": "1-TERT-BUTYL-7-(3-((METHYLAMINO)METHYL)PYRROLIDIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "RYNPFRHPNJVBPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O3/c1-20(2,3)23-12-16(19(25)26)18(24)15-6-5-14(9-17(15)23)22-8-7-13(11-22)10-21-4/h5-6,9,12-13,21H,7-8,10-11H2,1-4H3,(H,25,26)", "smiles": "CNCC1CCN(C1)c2ccc3C(=O)C(=CN(c3c2)C(C)(C)C)C(=O)O"}, {"compound_id": 3454339, "pref_name": "2-CHLORO-N-(1,1,3-TRIMETHYL-1,3-DIHYDROISOBENZOFURAN-4-YL)NICOTINAMIDE", "inchikey": "FWTDUWVWBRWYEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN2O2/c1-10-14-12(17(2,3)22-10)7-4-8-13(14)20-16(21)11-6-5-9-19-15(11)18/h4-10H,1-3H3,(H,20,21)", "smiles": "CC1OC(C)(C)c2cccc(NC(=O)c3cccnc3Cl)c12"}, {"compound_id": 3256639, "pref_name": "PHENOL, 2-(2-HYDROXYETHOXY)-", "inchikey": "AMCOCUDBDKVWRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c9-5-6-11-8-4-2-1-3-7(8)10/h1-4,9-10H,5-6H2", "smiles": "OCCOc1c(O)cccc1"}, {"compound_id": 3201915, "pref_name": "TP_10147", "inchikey": "CPKAJMGGOFVEDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O/c1-14(16-11-7-8-12-17(16)19)13-18(2,3)15-9-5-4-6-10-15/h14-17,19H,4-13H2,1-3H3", "smiles": "CC(CC(C)(C)C1CCCCC1)C1CCCCC1O"}, {"compound_id": 3456109, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-PHENETHYLPHENYL)ACETAMIDE", "inchikey": "OGBUUQQQQIQZAR-LVZFUZTISA-N", "inchi": "InChI=1S/C18H20N2O2/c1-19-18(21)17(20-22-2)16-11-7-6-10-15(16)13-12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,19,21)/b20-17+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1CCc2ccccc2"}, {"compound_id": 3238559, "pref_name": "OLIGOMYCIN A", "inchikey": "MNULEGDCPYONBU-WMBHJXFZSA-N", "inchi": "InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1", "smiles": "CC[C@H]1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C"}, {"compound_id": 3228435, "pref_name": "GALLOCATECHIN", "inchikey": "XMOCLSLCDHWDHP-SWLSCSKDSA-N", "inchi": "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1", "smiles": "C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O"}, {"compound_id": 3122845, "pref_name": "BESIFOVIR", "inchikey": "KDNSSKPZBDNJDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18)", "smiles": "Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1"}, {"compound_id": 3199201, "pref_name": "3-({2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHOXY}METHYL)PENTANEDIOIC ACID", "inchikey": "HRIGDWRZOSHVQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O8/c13-1-2-18-3-4-19-5-6-20-9-10(7-11(14)15)8-12(16)17/h10,13H,1-9H2,(H,14,15)(H,16,17)", "smiles": "OCCOCCOCCOCC(CC(=O)O)CC(=O)O"}, {"compound_id": 3202525, "pref_name": "DODECAN", "inchikey": "INBYVNOVCKAAGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2/c1-2-4-7-12-9-5-8-11(10-12)6-3-1/h1-10H2", "smiles": "C1CCCN2CCCN(CC1)C2"}, {"compound_id": 3247580, "pref_name": "9-FLUORO-11\u00df,17-DIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17-PROPIONATE", "inchikey": "ZAQGQQMIBBCIRM-RDEWRQEPSA-N", "inchi": "InChI=1/C25H33FO5/c1-6-21(30)31-25(15(3)27)14(2)11-19-18-8-7-16-12-17(28)9-10-22(16,4)24(18,26)20(29)13-23(19,25)5/h9-10,12,14,18-20,29H,6-8,11,13H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(OC(=O)CC)(C(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3447944, "pref_name": "4-CHLORO-1,3-DIMETHYL-N-(4-(P-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "SEZFODHNNGEEDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3O2/c1-13-4-8-16(9-5-13)26-17-10-6-15(7-11-17)12-22-20(25)19-18(21)14(2)23-24(19)3/h4-11H,12H2,1-3H3,(H,22,25)", "smiles": "Cc1ccc(Oc2ccc(CNC(=O)c3c(Cl)c(C)nn3C)cc2)cc1"}, {"compound_id": 3255008, "pref_name": "(E)-1,4-DIBROMO-2-BUTENE", "inchikey": "RMXLHIUHKIVPAB-OWOJBTEDSA-N", "inchi": "InChI=1S/C4H6Br2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+", "smiles": "BrCC=CCBr"}, {"compound_id": 3222117, "pref_name": "MERCUROCHROME", "inchikey": "SQFDQLBYJKFDDO-UHFFFAOYSA-K", "inchi": "InChI=1/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;/h1-7,24H,(H,25,26);;;;1H2/q;3*+1;/p-3/rC20H10Br2HgO6.2Na/c21-12-5-10-15(7-14(12)24)29-19-11(6-13(22)18(25)17(19)23-28)16(10)8-3-1-2-4-9(8)20(26)27;;/h1-7,25,28H,(H,26,27);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]C(=O)c4ccccc4C=1c3cc(Br)c([O-])c([Hg]O)c3O/C/2=C/C(=O)C(/Br)=CC=12"}, {"compound_id": 3458689, "pref_name": "2-HYDRAZINO-6-NITRO-3-PHENYL-4-OXO-3H-QUINAZOLINE", "inchikey": "GIWAWVUKPUPCBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N5O3/c15-17-14-16-12-7-6-10(19(21)22)8-11(12)13(20)18(14)9-4-2-1-3-5-9/h1-8H,15H2,(H,16,17)", "smiles": "NNC1=Nc2ccc(cc2C(=O)N1c3ccccc3)[N+](=O)[O-]"}, {"compound_id": 3229354, "pref_name": "13-O-DESMETHYLTACROLIMUS", "inchikey": "OGJRKILIPRVJFS-MNAQQUBESA-N", "inchi": "InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-37(54-8)39-35(48)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)36(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,39-,43+/m0/s1", "smiles": "C=CC[C@@H]1/C=C(C)/C[C@H](C)C[C@@H]([C@@H]2[C@H](C[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(=C/[C@@H]3CC[C@H]([C@@H](C3)OC)O)/C)[C@H](C)[C@H](CC1=O)O)(O)O2)O)OC"}, {"compound_id": 3259346, "pref_name": "DIPHENYL PHOSPHOROCHLORIDATE", "inchikey": "BHIIGRBMZRSDRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClO3P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H", "smiles": "ClP(=O)(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3208860, "pref_name": "4-CHLOROTOLUENE-2-SULPHONYL CHLORIDE", "inchikey": "VHBFBNCERXCECQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,1H3", "smiles": "Cc1ccc(Cl)cc1S(=O)(=O)Cl"}, {"compound_id": 2323795, "pref_name": "LINSITINIB", "inchikey": "PKCDDUHJAFVJJB-VLZXCDOPSA-N", "inchi": "InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+", "smiles": "C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1"}, {"compound_id": 3222371, "pref_name": "ACETAMIDE, N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-5-[(2-CYANOETHYL)AMINO]-4-METHOXYPHENYL]-", "inchikey": "GMEGSBXYAAPXTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN7O6/c1-10(27)22-13-8-15(21-5-3-4-20)17(32-2)9-14(13)23-24-18-12(19)6-11(25(28)29)7-16(18)26(30)31/h6-9,21H,3,5H2,1-2H3,(H,22,27)", "smiles": "COc1cc(N=Nc2c(Cl)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1NCCC#N"}, {"compound_id": 3219985, "pref_name": "5,7,11-TRIOXATETRACYCLO[8.4.0.03,8.04,6]TETRADECA-1,3(8),9,13-TETRAEN-12-ONE", "inchikey": "WHALJTOJMFKOIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6O4/c12-9-2-1-5-3-6-8(4-7(5)13-9)14-11-10(6)15-11/h1-4,10-11H", "smiles": "c1cc(=O)oc2cc3c(cc12)C1C(O3)O1"}, {"compound_id": 3440134, "pref_name": "3,3-DIETHYL-4,5-DIHYDRO-5-(4-[4-METHOXYPHENYL]PIPERAZINYLMETHYL)-2(3H)-FURANONE", "inchikey": "ZHZXQDPAOGEJRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O3/c1-4-20(5-2)14-18(25-19(20)23)15-21-10-12-22(13-11-21)16-6-8-17(24-3)9-7-16/h6-9,18H,4-5,10-15H2,1-3H3", "smiles": "CCC1(CC)CC(CN2CCN(CC2)c3ccc(OC)cc3)OC1=O"}, {"compound_id": 3440953, "pref_name": "5-CHLORO-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]-TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "IRDBCZPRCOFTDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClN4O/c1-12-5-9(16-11(17-12)15-6-14)8-3-2-7(13)4-10(8)18-12/h2-4,9H,5H2,1H3,(H2,15,16,17)", "smiles": "CC12CC(N\\C(=N\\C#N)\\N1)c3ccc(Cl)cc3O2"}, {"compound_id": 2320251, "pref_name": "EXEPORFINIUM", "inchikey": "KZTXNPVFWHWJSH-OPFFBBNOSA-N", "inchi": "InChI=1S/C44H50N6O2/c1-49(2,3)25-7-27-51-37-17-9-31(10-18-37)43-39-21-13-33(45-39)29-35-15-23-41(47-35)44(42-24-16-36(48-42)30-34-14-22-40(43)46-34)32-11-19-38(20-12-32)52-28-8-26-50(4,5)6/h9-24,29-30,45,48H,7-8,25-28H2,1-6H3/q+2/b33-29-,34-30-,35-29-,36-30-,43-39-,43-40-,44-41-,44-42-", "smiles": "C[N+](C)(C)CCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1"}, {"compound_id": 3199633, "pref_name": "AA 861", "inchikey": "WDEABJKSGGRCQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3", "smiles": "CC1=C(C)C(=O)C(=C(C)C1=O)CCCCC#CCCCC#CCO"}, {"compound_id": 3194837, "pref_name": "ETHYL HEPTADECANOATE", "inchikey": "KNXMUFRWYNVISA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-4-2/h3-18H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCC(=O)OCC"}, {"compound_id": 3231822, "pref_name": "DIMETHYL ((4-HYDROXYPHENYL)METHYLENE)MALONATE", "inchikey": "SVNROXUQMHLOTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O5/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-7,13H,1-2H3", "smiles": "COC(=O)C(=Cc1ccc(O)cc1)C(=O)OC"}, {"compound_id": 3459744, "pref_name": "1-(5-(4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)-3-METHOXYPHENYL)-3(4-BROMOPHENYL)-4,5-DIHYDROPYRAZOL-1-YL)ETHANONE", "inchikey": "OYVMVWTTYWDUAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25BrN6O5/c1-18(36)34-26(14-25(31-34)20-5-8-22(29)9-6-20)21-7-12-27(28(13-21)39-2)40-17-23-16-33(32-30-23)15-19-3-10-24(11-4-19)35(37)38/h3-13,16,26H,14-15,17H2,1-2H3", "smiles": "COc1cc(ccc1OCc2cn(Cc3ccc(cc3)[N+](=O)[O-])nn2)C4CC(=NN4C(=O)C)c5ccc(Br)cc5"}, {"compound_id": 3429405, "pref_name": "DAMNACANTHAL", "inchikey": "IPDMWUNUULAXLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3", "smiles": "COc1c(C=O)c(O)cc2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3442033, "pref_name": "3-(HYDROXY(4-ISOPROPOXY-2-METHOXYPHENYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "BAFWHMFOWAPDMF-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H23NO5/c1-10(2)19-9-14(20)16(18(19)22)17(21)13-7-6-12(24-11(3)4)8-15(13)23-5/h6-8,10-11,21H,9H2,1-5H3/b17-16-", "smiles": "COc1cc(OC(C)C)ccc1\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 3248700, "pref_name": "BENZAMIDE, N-HYDROXY-2-[(2-METHYL-1-OXO-2-PROPENYL)AMINO]-", "inchikey": "WAHPLCKQBVMECA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O3/c1-7(2)10(14)12-9-6-4-3-5-8(9)11(15)13-16/h3-6,16H,1H2,2H3,(H,12,14)(H,13,15)", "smiles": "CC(=C)C(=O)Nc1c(cccc1)C(=O)NO"}, {"compound_id": 3460161, "pref_name": "5-METHYL-2-(METHYLSULFONYL)-4-OXO-3-PHENYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "GTUSJJINHZNVLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O4S2/c1-8-10-13(23-11(8)12(16)19)17-15(24(2,21)22)18(14(10)20)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,16,19)", "smiles": "Cc1c(sc2N=C(N(C(=O)c12)c3ccccc3)S(=O)(=O)C)C(=O)N"}, {"compound_id": 3437196, "pref_name": "N'-(4-BROMOPHENYLSULFONYL)-2-{4-[2-(1H-INDOL-3-YL)ETHYL]-3-(4-CHLOROBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}ACETOHYDRAZIDE", "inchikey": "UCDYPRJPYJNRTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24BrClN6O4S/c28-20-7-11-22(12-8-20)40(38,39)33-31-26(36)17-35-27(37)34(25(32-35)15-18-5-9-21(29)10-6-18)14-13-19-16-30-24-4-2-1-3-23(19)24/h1-12,16,30,33H,13-15,17H2,(H,31,36)", "smiles": "Clc1ccc(CC2=NN(CC(=O)NNS(=O)(=O)c3ccc(Br)cc3)C(=O)N2CCc4c[nH]c5ccccc45)cc1"}, {"compound_id": 2126192, "pref_name": "CEFTOLOZANE", "inchikey": "JHFNIHVVXRKLEF-DCZLAGFPSA-N", "inchi": "InChI=1S/C23H30N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)/b31-11-/t12-,18-/m1/s1", "smiles": "Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1"}, {"compound_id": 3237193, "pref_name": "3-CHLORO-2,4-DIFLUORONITROBENZENE", "inchikey": "CTVBVNKEMCGZDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2ClF2NO2/c7-5-3(8)1-2-4(6(5)9)10(11)12/h1-2H", "smiles": "[O-][N+](=O)c1ccc(F)c(Cl)c1F"}, {"compound_id": 3452655, "pref_name": "(3'-METHANESULFONYL-BIPHENYL-4-YL)[5-(3-METHANESULFONYLPHENYL)BENZOFURAN-2-YL]METHANOL", "inchikey": "RCZUOYDVQFFHDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24O6S2/c1-36(31,32)25-7-3-5-21(16-25)19-9-11-20(12-10-19)29(30)28-18-24-15-23(13-14-27(24)35-28)22-6-4-8-26(17-22)37(2,33)34/h3-18,29-30H,1-2H3", "smiles": "CS(=O)(=O)c1cccc(c1)c2ccc(cc2)C(O)c3oc4ccc(cc4c3)c5cccc(c5)S(=O)(=O)C"}, {"compound_id": 3208395, "pref_name": "N-BENZOYL-3-HYDROXY-D-TYROSINE", "inchikey": "WGTPJOPXQRPTDE-GFCCVEGCSA-N", "inchi": "InChI=1/C16H15NO5/c18-13-7-6-10(9-14(13)19)8-12(16(21)22)17-15(20)11-4-2-1-3-5-11/h1-7,9,12,18-19H,8H2,(H,17,20)(H,21,22)", "smiles": "OC(=O)[C@@H](Cc1ccc(O)c(O)c1)NC(=O)c2ccccc2"}, {"compound_id": 3451844, "pref_name": "N-(3-BROMOBENZYL)-2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)ACETAMIDE", "inchikey": "DXKUOUKHVFMQAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19BrN4O3S/c1-13-20-19(16-8-3-4-9-17(16)29(27,28)24(20)2)23-25(13)12-18(26)22-11-14-6-5-7-15(21)10-14/h3-10H,11-12H2,1-2H3,(H,22,26)", "smiles": "CN1c2c(C)n(CC(=O)NCc3cccc(Br)c3)nc2c4ccccc4S1(=O)=O"}, {"compound_id": 3239721, "pref_name": "DIETHYL METHYL(PHENYL)MALONATE", "inchikey": "KGUIOHXCGVQYEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O4/c1-4-17-12(15)14(3,13(16)18-5-2)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3", "smiles": "CCOC(=O)C(C)(C(=O)OCC)c1ccccc1"}, {"compound_id": 3195033, "pref_name": "PHENOL, 4,4'-[METHYLENEBIS(OXY-2,1-ETHANEDIYLTHIO)]BIS-", "inchikey": "QBZPUSKHVURBGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O4S2/c18-14-1-5-16(6-2-14)22-11-9-20-13-21-10-12-23-17-7-3-15(19)4-8-17/h1-8,18-19H,9-13H2", "smiles": "Oc1ccc(SCCOCOCCSc2ccc(O)cc2)cc1"}, {"compound_id": 3260891, "pref_name": "GENTISIC ACID ETHANOLAMIDE [NF]", "inchikey": "YNCOLLPSNIHBGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4/c11-4-3-10-9(14)7-5-6(12)1-2-8(7)13/h1-2,5,11-13H,3-4H2,(H,10,14)", "smiles": "OCCNC(=O)c1cc(O)ccc1O"}, {"compound_id": 3232993, "pref_name": "3-METHYL-1-PHENYL-1H-PYRAZOLE", "inchikey": "RJXLUGSJEMSDPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c1-9-7-8-12(11-9)10-5-3-2-4-6-10/h2-8H,1H3", "smiles": "Cc1nn(cc1)c1ccccc1"}, {"compound_id": 3257924, "pref_name": "DIPHENYLAMINOETHANOL", "inchikey": "CMQZETQFZHIYJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,11-12H2", "smiles": "OCCN(c1ccccc1)c1ccccc1"}, {"compound_id": 3222473, "pref_name": "1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)PENT-1-EN-3-OL", "inchikey": "DZSNHSUUMHDJRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9,12,15H,5-7,10H2,1-4H3", "smiles": "OC(C=CC1=C(C)CCCC1(C)C)CC"}, {"compound_id": 3229900, "pref_name": "6A-FLUORO-11\u00df,21-DIHYDROXY-16A,17-(ISOPROPYLIDENEDIOXY)PREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "WEGNFRKBIKYVLC-UHFFFAOYSA-N", "inchi": "InChI=1/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC5OC(OC5(C(=O)COC(=O)C)C4(C)CC(O)C32)(C)C)C"}, {"compound_id": 3217695, "pref_name": "4-[[5-[[5-CHLORO-6-METHYL-2-(METHYLSULPHONYL)-4-PYRIMIDINYL]AMINO]-2-SULPHOPHENYL]AZO]-4,5-DIHYDRO-1-(2-METHYL-4-SULPHOPHENYL)-5-OXO-1H-PYRAZOLE-3-CARBOXYLIC ACID, SODIUM SALT", "inchikey": "APHVVPPDBAKWTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20ClN7O11S3/c1-10-8-13(44(37,38)39)5-6-15(10)31-21(32)18(19(30-31)22(33)34)29-28-14-9-12(4-7-16(14)45(40,41)42)26-20-17(24)11(2)25-23(27-20)43(3,35)36/h4-9,18H,1-3H3,(H,33,34)(H,25,26,27)(H,37,38,39)(H,40,41,42)", "smiles": "[Na+].[Na+].[Na+].Cc1cc(ccc1N2N=C(C(N=Nc3cc(Nc4nc(nc(C)c4Cl)[S](C)(=O)=O)ccc3[S]([O-])(=O)=O)C2=O)C([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3194007, "pref_name": "9-VINYLANTHRACENE", "inchikey": "OGOYZCQQQFAGRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12/c1-2-14-15-9-5-3-7-12(15)11-13-8-4-6-10-16(13)14/h2-11H,1H2", "smiles": "C=Cc1c2ccccc2cc2ccccc12"}, {"compound_id": 3457639, "pref_name": "1-(BENZYLOXY)-6-(3,5-DIMETHYLPHENYLTHIO)-5-ETHYL-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "JTYGDRLANYQPQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O2S2/c1-4-18-19(24)22-21(26)23(25-13-16-8-6-5-7-9-16)20(18)27-17-11-14(2)10-15(3)12-17/h5-12H,4,13H2,1-3H3,(H,22,24,26)", "smiles": "CCC1=C(Sc2cc(C)cc(C)c2)N(OCc3ccccc3)C(=S)NC1=O"}, {"compound_id": 3231785, "pref_name": "1,6-DIMETHYLCYCLOOCTA-1,5-DIENE", "inchikey": "UKNFYLAGXMXTKA-OZDSWYPASA-N", "inchi": "InChI=1/C10H16/c1-9-5-3-4-6-10(2)8-7-9/h5-6H,3-4,7-8H2,1-2H3", "smiles": "C1=C(C)CCC(=CCC1)C"}, {"compound_id": 3239603, "pref_name": "BENZO[C]PICENE", "inchikey": "BBZGENAFADIERZ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H16/c1-3-7-19-17(5-1)9-11-23-21(19)13-15-26-24-12-10-18-6-2-4-8-20(18)22(24)14-16-25(23)26/h1-16H", "smiles": "C=1C=CC2=C(C1)C=CC3=C2C=CC=4C=5C=CC=6C=CC=CC6C5C=CC34"}, {"compound_id": 2127592, "pref_name": "OLESOXIME", "inchikey": "QNTASHOAVRSLMD-GYKMGIIDSA-N", "inchi": "InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3198117, "pref_name": "PROPANE-1,2,3-TRIYL TRIS(3-OXOOCTANOATE)", "inchikey": "DNBRLNRCKKEJHW-UHFFFAOYSA-N", "inchi": "InChI=1/C27H44O9/c1-4-7-10-13-21(28)16-25(31)34-19-24(36-27(33)18-23(30)15-12-9-6-3)20-35-26(32)17-22(29)14-11-8-5-2/h24H,4-20H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CC(=O)CCCCC)COC(=O)CC(=O)CCCCC)CC(=O)CCCCC"}, {"compound_id": 3206993, "pref_name": "DIETHYL[(P-ETHOXYANILINO)METHYLENE]MALONATE", "inchikey": "WQQOKAKJKDTIBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO5/c1-4-20-13-9-7-12(8-10-13)17-11-14(15(18)21-5-2)16(19)22-6-3/h7-11,17H,4-6H2,1-3H3", "smiles": "CCOC(=O)C(=CNc1ccc(OCC)cc1)C(=O)OCC"}, {"compound_id": 3458161, "pref_name": "1-(3-METHOXY-4-HYDROXY)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "WJCLJWQLMIWVRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N6O2/c1-25-13-8-9(6-7-12(13)24)15-20-22-17-21-19-14-10-4-2-3-5-11(10)18-16(14)23(15)17/h2-8,18,24H,1H3", "smiles": "COc1cc(ccc1O)c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3262084, "pref_name": "DIETHYL (6-CHLORO-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-2-YL)METHYLMALONATE", "inchikey": "XWJZVIIPTMHYNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24ClNO4/c1-4-25-18(23)20(3,19(24)26-5-2)12-6-8-14-15-11-13(21)7-9-16(15)22-17(14)10-12/h7,9,11-12,22H,4-6,8,10H2,1-3H3", "smiles": "O=C(OCC)C(C(=O)OCC)(C)C1CC=2NC=3C=CC(Cl)=CC3C2CC1"}, {"compound_id": 3441236, "pref_name": "ETHYL 5-(3-BUTYLTHIOUREIDO)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "LEVJHGQFSFBOAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O2S/c1-3-5-6-12-11(18)14-9-8(7-13-15-9)10(16)17-4-2/h7H,3-6H2,1-2H3,(H3,12,13,14,15,18)", "smiles": "CCCCNC(=S)Nc1[nH]ncc1C(=O)OCC"}, {"compound_id": 3235418, "pref_name": "D-2-HYDROXYGLUTARIC ACID", "inchikey": "HWXBTNAVRSUOJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)", "smiles": "OC(CCC(O)=O)C(O)=O"}, {"compound_id": 3251122, "pref_name": "1-BROMO-3-FLUOROBENZENE", "inchikey": "QDFKKJYEIFBEFC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4BrF/c7-5-2-1-3-6(8)4-5/h1-4H", "smiles": "FC1=CC=CC(Br)=C1"}, {"compound_id": 3233352, "pref_name": "4-CHLORO-&LT", "inchikey": "VTJNWSPCFNYZEV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14ClNO/c1-2-15-12(4-3-9-14)10-5-7-11(13)8-6-10/h5-8,12H,2-4H2,1H3", "smiles": "N#CCCC(OCC)C1=CC=C(Cl)C=C1"}, {"compound_id": 3244166, "pref_name": "HEXACONAZOLE", "inchikey": "STMIIPIFODONDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3", "smiles": "CCCCC(Cn1cncn1)(c2ccc(cc2Cl)Cl)O"}, {"compound_id": 3246643, "pref_name": "OCTYL HEXANOATE", "inchikey": "CMNMHJVRZHGAAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3", "smiles": "CCCCCCCCOC(=O)CCCCC"}, {"compound_id": 3194676, "pref_name": "GONYAUTOXIN 2", "inchikey": "ARSXTTJGWGCRRR-ORQQJGPTSA-N", "inchi": "InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/t3-,4+,5-,9?/m0/s1", "smiles": "NC(=O)OC[C@@H]1N=C(N)N2C[C@@H](OS(O)(=O)=O)C(O)(O)C22N=C(N)N[C@@H]12"}, {"compound_id": 3430421, "pref_name": "PROPOXUR", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)", "smiles": "CNC(=O)Oc1ccccc1OC(C)C"}, {"compound_id": 3459222, "pref_name": "N-CYCLOPENTYL-4,5-DIHYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBOXAMIDE", "inchikey": "NKFCKMVOUNUFIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO5/c21-13-5-3-4-11-15(13)18(24)16-12(17(11)23)8-10(9-14(16)22)19(25)20-6-1-2-7-20/h3-5,8-9,21-22H,1-2,6-7H2", "smiles": "Oc1cccc2C(=O)c3cc(cc(O)c3C(=O)c12)C(=O)N4CCCC4"}, {"compound_id": 3444595, "pref_name": "N(1H)-7-(BENZOYLAMINO)4-METHYL QUINOLIN-2(1H)-ONE", "inchikey": "KTYHKJLHUSXCSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O2/c1-11-9-16(20)19-15-10-13(7-8-14(11)15)18-17(21)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,21)(H,19,20)", "smiles": "CC1=CC(=O)Nc2cc(NC(=O)c3ccccc3)ccc12"}, {"compound_id": 3205042, "pref_name": "COTININE N-GLUCURONIDE", "inchikey": "XWZCZWKUGIQPJD-QGVFRFOYSA-O", "inchi": "InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/p+1/t9-,11-,12-,13+,14-,15?/m0/s1", "smiles": "CN1[C@@H](CCC1=O)c1ccc[n+](c1)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3432233, "pref_name": "SID853264 ", "inchikey": "MHSYGIYISFNELB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O2S/c1-8-7-9(2)15(13-8)12-10-5-3-4-6-11(10)18(16,17)14-12/h3-7H,1-2H3", "smiles": "Cc1cc(C)n(n1)C2=NS(=O)(=O)c3ccccc23"}, {"compound_id": 3201563, "pref_name": "N,N,N',N'-TETRAALLYLETHYLENEDIAMINE", "inchikey": "QJFMXJDSWJZAAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N2/c1-5-9-15(10-6-2)13-14-16(11-7-3)12-8-4/h5-8H,1-4,9-14H2", "smiles": "C=CCN(CCN(CC=C)CC=C)CC=C"}, {"compound_id": 3219384, "pref_name": "3-DEMETHYLCOLCHICINE", "inchikey": "JRRUSQGIRBEMRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)", "smiles": "CC(=NC1CCc2cc(c(c(c2c2ccc(c(=O)cc12)OC)OC)OC)O)O"}, {"compound_id": 3455932, "pref_name": "(Z)-2-[(3,5-DIMETHOXY-4-HYDROXYPHENYL)METHYLENE]-4,6-DIHYDROXY-3(2H)-BENZOFURANONE", "inchikey": "LOVMOOUQHWMIHZ-RZNTYIFUSA-N", "inchi": "InChI=1S/C17H14O7/c1-22-12-3-8(4-13(23-2)16(12)20)5-14-17(21)15-10(19)6-9(18)7-11(15)24-14/h3-7,18-20H,1-2H3/b14-5-", "smiles": "COc1cc(\\C=C\\2/Oc3cc(O)cc(O)c3C2=O)cc(OC)c1O"}, {"compound_id": 3240907, "pref_name": "PROPANOIC ACID, 2-(1,1-DIMETHYLPROPOXY)-, PROPYL ESTER, (2S)-", "inchikey": "KPUAQAYQMYWKBV-VIFPVBQESA-N", "inchi": "InChI=1S/C11H22O3/c1-6-8-13-10(12)9(3)14-11(4,5)7-2/h9H,6-8H2,1-5H3/t9-/m0/s1", "smiles": "CCCOC(=O)[C@H](C)OC(C)(C)CC"}, {"compound_id": 3213369, "pref_name": "BUTYL GLUCOSINOLATE (N-BUTYL-GS)", "inchikey": "SYVVJZLOTVDBCP-ZHVGPZTNSA-N", "inchi": "InChI=1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1", "smiles": "CCCC/C(=NOS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3441528, "pref_name": "6-(3-(TRIFLUOROMETHYL)PHENYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "DFRGBNARIKHBBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7F3N4S2/c13-12(14,15)6-2-1-3-7(4-6)17-11-18-9-8(5-16-19-9)10(20)21-11/h1-5H,(H2,16,17,18,19)", "smiles": "FC(F)(F)c1cccc(NC2=Nc3[nH]ncc3C(=S)S2)c1"}, {"compound_id": 3443067, "pref_name": "4-(N-(QUINAZOLIN-4-YL)HYDRAZINO)BENZENESULFONAMIDE", "inchikey": "UAYKRYJGBFIKHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N5O2S/c15-22(20,21)11-7-5-10(6-8-11)18-19-14-12-3-1-2-4-13(12)16-9-17-14/h1-9,18H,(H2,15,20,21)(H,16,17,19)", "smiles": "NS(=O)(=O)c1ccc(NNc2ncnc3ccccc23)cc1"}, {"compound_id": 3451948, "pref_name": "5-(NAPHTHALEN-1-YLMETHYL)-3-PHENYL-4-(PIPERIDIN-4-YL)-1H-PYRAZOL-1-OL", "inchikey": "DODNXVXAYDYBRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N3O/c29-28-23(17-21-11-6-10-18-7-4-5-12-22(18)21)24(19-13-15-26-16-14-19)25(27-28)20-8-2-1-3-9-20/h1-12,19,26,29H,13-17H2", "smiles": "On1nc(c2ccccc2)c(C3CCNCC3)c1Cc4cccc5ccccc45"}, {"compound_id": 3243683, "pref_name": "2-((1-METHYLETHYL)THIO)ETHYL METHACRYLATE", "inchikey": "NWGMUEAVJOBSEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2S/c1-7(2)9(10)11-5-6-12-8(3)4/h8H,1,5-6H2,2-4H3", "smiles": "CC(C)SCCOC(=O)C(=C)C"}, {"compound_id": 3459935, "pref_name": "4-AMINO-N-((4-OXO-3-(PHENYLAMINO)-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "ZOCQLWCREPBITL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N5O3S/c22-15-10-12-17(13-11-15)30(28,29)23-14-20-24-19-9-5-4-8-18(19)21(27)26(20)25-16-6-2-1-3-7-16/h1-13,23,25H,14,22H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2Nc4ccccc4"}, {"compound_id": 3455272, "pref_name": "N,N-DIMETHYL-4-((6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-YLOXY)METHYL)ANILINE", "inchikey": "BSRQNIJFIUWKRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20F3N3O/c1-14-11-19(16-5-4-6-17(12-16)21(22,23)24)20(26-25-14)28-13-15-7-9-18(10-8-15)27(2)3/h4-12H,13H2,1-3H3", "smiles": "CN(C)c1ccc(COc2nnc(C)cc2c3cccc(c3)C(F)(F)F)cc1"}, {"compound_id": 3248234, "pref_name": "3-[[3-[(2,4-DIHYDROXYPHENYL)AZO]-4-HYDROXYPHENYL]AZO]BENZENESULPHONIC ACID", "inchikey": "NBCDLQXSUBYGEE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14N4O6S/c23-13-5-6-15(18(25)10-13)21-22-16-9-12(4-7-17(16)24)20-19-11-2-1-3-14(8-11)29(26,27)28/h1-10,23-25H,(H,26,27,28)", "smiles": "O=S(=O)(O)C=1C=CC=C(N=NC2=CC=C(O)C(N=NC3=CC=C(O)C=C3O)=C2)C1"}, {"compound_id": 3205326, "pref_name": "N-ISOPROPYLPROPYLAMINE", "inchikey": "VLSTXUUYLIALPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N/c1-4-5-7-6(2)3/h6-7H,4-5H2,1-3H3", "smiles": "CCCNC(C)C"}, {"compound_id": 3231591, "pref_name": "N-[3-(TRIETHOXYSILYL)PROPYL]FORMAMIDE", "inchikey": "ZGJZKIWPDBYTJA-UHFFFAOYSA-N", "smiles": "CCO[Si](CCCNC=O)(OCC)OCC"}, {"compound_id": 3259061, "pref_name": "(4-NITROPHENOXY)ACETYL CHLORIDE", "inchikey": "FLUYDOVOMDZUEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO4/c9-8(11)5-14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2", "smiles": "[O-][N+](=O)c1ccc(OCC(=O)Cl)cc1"}, {"compound_id": 3438912, "pref_name": "3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-2-(4-FLUOROPHENYL)-THIAZOLIDIN-4-ONE", "inchikey": "NWQRDIZRXFGYHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H25FN6O4S/c1-17-14-26(39)41-24-15-22(12-13-23(17)24)40-30-34-28(33-29(35-30)36(2)3)32-20-8-10-21(11-9-20)37-25(38)16-42-27(37)18-4-6-19(31)7-5-18/h4-15,27H,16H2,1-3H3,(H,32,33,34,35)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SCC3=O)c4ccc(F)cc4)nc(Oc5ccc6C(=CC(=O)Oc6c5)C)n1"}, {"compound_id": 3234471, "pref_name": "3-[(4-ISOCYANATOCYCLOHEXYL)METHYL]-O-TOLYL ISOCYANATE", "inchikey": "DAWNLECEFLXUNU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18N2O2/c1-12-14(3-2-4-16(12)18-11-20)9-13-5-7-15(8-6-13)17-10-19/h2-4,13,15H,5-9H2,1H3", "smiles": "O=C=NC1=CC=CC(=C1C)CC2CCC(N=C=O)CC2"}, {"compound_id": 3230555, "pref_name": "4-[[4-(BENZOYLAMINO)-2-METHOXY-5-METHYLPHENYL]AZO]-3-HYDROXY-N-1-NAPHTHYLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "QZWALKBLQYALQX-XQQUEIPISA-N", "inchi": "InChI=1S/C36H28N4O4/c1-22-19-31(32(44-2)21-30(22)38-35(42)24-12-4-3-5-13-24)39-40-33-27-17-9-7-14-25(27)20-28(34(33)41)36(43)37-29-18-10-15-23-11-6-8-16-26(23)29/h3-21,33H,1-2H3,(H,37,43)(H,38,42)/b40-39+", "smiles": "COc1cc(NC(=O)c2ccccc2)c(C)cc1NN=C3/C(=O)C(=Cc4ccccc34)C(=O)Nc5cccc6ccccc56"}, {"compound_id": 3221594, "pref_name": "ETHYL 2-(4-VINYLPHENOXY)ISOBUTYRATE", "inchikey": "BYZWKIOOOBNGRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O3/c1-5-11-7-9-12(10-8-11)17-14(3,4)13(15)16-6-2/h5,7-10H,1,6H2,2-4H3", "smiles": "CCOC(=O)C(C)(C)Oc1ccc(C=C)cc1"}, {"compound_id": 3458739, "pref_name": "2-{[(1H-BENZIMIDAZOL-2-YL)SULFINYL]METHYL}-5-PHENYL-4-(2,2,2-TRIFLUOROETHOXY)THIENO[2,3-D]PYRIMIDINE", "inchikey": "SAWDCQLGKWVVLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15F3N4O2S2/c23-22(24,25)12-31-19-18-14(13-6-2-1-3-7-13)10-32-20(18)29-17(28-19)11-33(30)21-26-15-8-4-5-9-16(15)27-21/h1-10H,11-12H2,(H,26,27)", "smiles": "[O-][S+](Cc1nc(OCC(F)(F)F)c2c(csc2n1)c3ccccc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3438397, "pref_name": "(R)-3-(2-((DIETHYLAMINO)METHYL)-2,3-DIHYDRO-1H-PYRROLO[1,2-A]INDOL-9-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "RCDYAOUWFSXOIH-QGZVFWFLSA-N", "inchi": "InChI=1S/C26H28N4O2/c1-3-29(4-2)15-17-14-21-22(19-12-8-9-13-20(19)30(21)16-17)23-24(26(32)28-25(23)31)27-18-10-6-5-7-11-18/h5-13,17H,3-4,14-16H2,1-2H3,(H2,27,28,31,32)/t17-/m1/s1", "smiles": "CCN(CC)C[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc5n2C1"}, {"compound_id": 3214578, "pref_name": "1-BROMODODECANE", "inchikey": "PBLNBZIONSLZBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25Br/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3", "smiles": "CCCCCCCCCCCCBr"}, {"compound_id": 3457888, "pref_name": "2-[1-(4-METHOXYPHENYLAMINO)-4,5-DIMETHYL-1H-IMIDAZOL-2-YLTHIO]-N-(THIAZOL-2-YL)ACETAMIDE", "inchikey": "TZJINNOWHIUJEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O2S2/c1-11-12(2)22(21-13-4-6-14(24-3)7-5-13)17(19-11)26-10-15(23)20-16-18-8-9-25-16/h4-9,21H,10H2,1-3H3,(H,18,20,23)", "smiles": "COc1ccc(Nn2c(C)c(C)nc2SCC(=O)Nc3nccs3)cc1"}, {"compound_id": 3455275, "pref_name": "3-(4-FLUOROBENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "YTERQIGMJMTOJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F4N2O/c1-12-9-17(14-3-2-4-15(10-14)19(21,22)23)18(25-24-12)26-11-13-5-7-16(20)8-6-13/h2-10H,11H2,1H3", "smiles": "Cc1cc(c(OCc2ccc(F)cc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3223820, "pref_name": "1,3,5-BENZENETRIAMINE, 2,4,6-TRINITRO-", "inchikey": "JDFUJAMTCCQARF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2", "smiles": "Nc1c(c(N)c(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3207603, "pref_name": "4-PHENYL-1,3-THIAZOLE-2-THIOL", "inchikey": "CYCKHTAVNBPQDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)", "smiles": "S=c1[nH]c(cs1)c1ccccc1"}, {"compound_id": 3444728, "pref_name": "N'-(1-(2-BROMOPHENYL)ETHYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "HSEKKAZKJGXESZ-LICLKQGHSA-N", "inchi": "InChI=1S/C14H12BrN3O/c1-10(12-4-2-3-5-13(12)15)17-18-14(19)11-6-8-16-9-7-11/h2-9H,1H3,(H,18,19)/b17-10+", "smiles": "C\\C(=N/NC(=O)c1ccncc1)\\c2ccccc2Br"}, {"compound_id": 3224887, "pref_name": "4,4-DIPHENYLBUTAN-2-ONE", "inchikey": "FPHXYKLKNOEKTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O/c1-13(17)12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3", "smiles": "CC(=O)CC(c1ccccc1)c1ccccc1"}, {"compound_id": 3448874, "pref_name": "1-(2,6-DICHLOROPHENYL)-3-(5-(2-FLUOROPHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)-6-METHYLPYRIDAZIN-4(1H)-ONE", "inchikey": "CBNOWEASFIRNCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl2FN5OS/c1-10-9-15(28)16(26-27(10)17-11(20)5-4-6-12(17)21)18-24-25-19(29-18)23-14-8-3-2-7-13(14)22/h2-9H,1H3,(H,23,25)", "smiles": "CC1=CC(=O)C(=NN1c2c(Cl)cccc2Cl)c3nnc(Nc4ccccc4F)s3"}, {"compound_id": 3258354, "pref_name": "A,A,A-TRIFLUOROTOLUENE", "inchikey": "GETTZEONDQJALK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H", "smiles": "FC(F)(F)C=1C=CC=CC1"}, {"compound_id": 3254256, "pref_name": "(1-METHYL-1,2-ETHANEDIYL)BIS[OXY(2-HYDROXY-3,1-PROPANEDIYL)] DIACRYLATE", "inchikey": "GCOLLKHHJFDBMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O8/c1-4-14(18)22-9-12(16)7-20-6-11(3)21-8-13(17)10-23-15(19)5-2/h4-5,11-13,16-17H,1-2,6-10H2,3H3", "smiles": "CC(COCC(O)COC(=O)C=C)OCC(O)COC(=O)C=C"}, {"compound_id": 3231840, "pref_name": "FENAMIPHOS SULFOXIDE", "inchikey": "LUQMWGMGWJEGAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)", "smiles": "CCOP(=O)(NC(C)C)Oc1ccc(c(C)c1)S(C)=O"}, {"compound_id": 3221719, "pref_name": "A-(3-CHLOROPROPYL)-4-FLUOROBENZYL ALCOHOL", "inchikey": "YTEUQGXRCFYPSA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6,10,13H,1-2,7H2", "smiles": "FC1=CC=C(C=C1)C(O)CCCCl"}, {"compound_id": 3250897, "pref_name": "INDAZOLE", "inchikey": "BAXOFTOLAUCFNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)", "smiles": "N1N=CC2=CC=CC=C12"}, {"compound_id": 3215069, "pref_name": "DIETHYL 4,4'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLATE]", "inchikey": "XKVXTRFJPVNNQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C38H34N8O8/c1-5-53-37(49)33-31(35(47)45(43-33)25-13-9-7-10-14-25)41-39-27-19-17-23(21-29(27)51-3)24-18-20-28(30(22-24)52-4)40-42-32-34(38(50)54-6-2)44-46(36(32)48)26-15-11-8-12-16-26/h7-22,31-32H,5-6H2,1-4H3", "smiles": "O=C(OCC)C1=NN(C(=O)C1N=NC=2C=CC(=CC2OC)C3=CC=C(N=NC4C(=O)N(N=C4C(=O)OCC)C=5C=CC=CC5)C(OC)=C3)C=6C=CC=CC6"}, {"compound_id": 2126249, "pref_name": "CILASTATIN", "inchikey": "DHSUYTOATWAVLW-WFVMDLQDSA-N", "inchi": "InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1", "smiles": "CC1(C)C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@H](N)C(=O)O)C(=O)O"}, {"compound_id": 3228201, "pref_name": "C18-ALKYL 2 ETHYL SULFATE", "inchikey": "GDIVHKFTUWQPLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20-27-21-22-28-29(23,24)25/h2-22H2,1H3,(H,23,24,25)", "smiles": "OS(OCCOCCOCCCCCCCCCCCCCCCCCC)(=O)=O"}, {"compound_id": 3233260, "pref_name": "2,4,6-TRIS(DIMETHYLAMINOMETHYL)PHENOL", "inchikey": "AHDSRXYHVZECER-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3", "smiles": "CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1"}, {"compound_id": 3221141, "pref_name": "BENZENAMINE, 4-[(2-AMINO-3-CHLOROPHENYL)METHYL]-2-CHLORO-", "inchikey": "OWESKDKDULSMLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12Cl2N2/c14-10-3-1-2-9(13(10)17)6-8-4-5-12(16)11(15)7-8/h1-5,7H,6,16-17H2", "smiles": "Nc1ccc(Cc2cccc(Cl)c2N)cc1Cl"}, {"compound_id": 3196217, "pref_name": "2-ISOPROPYLHYDROQUINONE", "inchikey": "HIGSPBFIOSHWQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-6(2)8-5-7(10)3-4-9(8)11/h3-6,10-11H,1-2H3", "smiles": "CC(C)c1c(O)ccc(O)c1"}, {"compound_id": 3255246, "pref_name": "5-BENZYL-3-METHYLPYRIDINE", "inchikey": "UCWQMPICSBZRLS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13N/c1-11-7-13(10-14-9-11)8-12-5-3-2-4-6-12/h2-7,9-10H,8H2,1H3", "smiles": "N=1C=C(C=C(C1)CC=2C=CC=CC2)C"}, {"compound_id": 3217160, "pref_name": "3,7-DIMETHYLOCTAN-2-OL", "inchikey": "XCWMPEYBKUYTLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-8(2)6-5-7-9(3)10(4)11/h8-11H,5-7H2,1-4H3", "smiles": "OC(C)C(C)CCCC(C)C"}, {"compound_id": 3457061, "pref_name": "6-(PHENYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "KSCLKTSAYZNZER-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3S2/c1-18(14,15)16-11-8-5-9-12(13-11)17-10-6-3-2-4-7-10/h2-9H,1H3", "smiles": "CS(=O)(=O)Oc1cccc(Sc2ccccc2)n1"}, {"compound_id": 3243259, "pref_name": "3-[(P-NITROPHENYL)HYDRAZONO]BUTAN-2-ONE OXIME", "inchikey": "FOJBDPWRVOUZOL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12N4O3/c1-7(8(2)13-15)11-12-9-3-5-10(6-4-9)14(16)17/h3-6,12,15H,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(C=C1)NN=C(C(=NO)C)C"}, {"compound_id": 3253090, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXATETRAPENTACONTAN-1-OL", "inchikey": "CNVSPOULGKMGPA-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3450385, "pref_name": "N-(3,4-DIMETHOXYPHENETHYL)-3-(3,4-DIMETHYLPHENYL)-3-(PYRIDIN-4-YL)ACRYLAMIDE", "inchikey": "TXBQAXBPPVBGEW-HAVVHWLPSA-N", "inchi": "InChI=1S/C26H28N2O3/c1-18-5-7-22(15-19(18)2)23(21-10-12-27-13-11-21)17-26(29)28-14-9-20-6-8-24(30-3)25(16-20)31-4/h5-8,10-13,15-17H,9,14H2,1-4H3,(H,28,29)/b23-17+", "smiles": "COc1ccc(CCNC(=O)\\C=C(/c2ccncc2)\\c3ccc(C)c(C)c3)cc1OC"}, {"compound_id": 3194991, "pref_name": "HESPERETIN 7-O-GLUCURONIDE", "inchikey": "NEAWXAXVQDDFJL-QBUJOIIVSA-N", "inchi": "InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t14-,17-,18-,19+,20-,22+/m0/s1", "smiles": "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(cc(cc2O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3447291, "pref_name": "4-HYDROXY-6-(3-HYDROXY-8-(HYDROXYMETHYL)-2,6,10,12-TETRAMETHYLOCTADECA-4,6,9-TRIEN-2-YL)-3-(2-HYDROXYETHYL)-2H-PYRAN-2-ONE", "inchikey": "FFTOWXZOJFEINY-YJBWKGOYSA-N", "inchi": "InChI=1S/C30H48O6/c1-7-8-9-10-11-21(2)16-23(4)18-24(20-32)17-22(3)12-13-27(34)30(5,6)28-19-26(33)25(14-15-31)29(35)36-28/h12-13,17-19,21,24,27,31-34H,7-11,14-16,20H2,1-6H3/b13-12+,22-17+,23-18-", "smiles": "CCCCCCC(C)C\\C(=C/C(CO)\\C=C(/C)\\C=C\\C(O)C(C)(C)C1=CC(=C(CCO)C(=O)O1)O)\\C"}, {"compound_id": 3440688, "pref_name": "5-(5-(4-(2-BROMO-1,1,2-TRIFLUOROETHOXY)CYCLOHEX-1-ENYL)-3-METHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "LXCQBIARLMLKIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19BrClF4N3OS/c1-11-10-16(12-6-8-13(9-7-12)32-22(27,28)21(23)26)33-18(11)20-29-19(30-31(20)2)17-14(24)4-3-5-15(17)25/h3-6,10,13,21H,7-9H2,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)C4=CCC(CC4)OC(F)(F)C(F)Br"}, {"compound_id": 3437295, "pref_name": "2,5,6-TRIS(4-METHOXYPHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "WUJUNWPSXZSVTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N3O3S/c1-29-19-10-4-16(5-11-19)22-23(17-6-12-20(30-2)13-7-17)28-25(26-22)32-24(27-28)18-8-14-21(31-3)15-9-18/h4-15H,1-3H3", "smiles": "COc1ccc(cc1)c2nn3c(c4ccc(OC)cc4)c(nc3s2)c5ccc(OC)cc5"}, {"compound_id": 3435771, "pref_name": "N'-(4-(3-METHOXYPHENYLAMINO)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "JGRKKMZOCHLSMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N9O2/c1-32-16-6-4-5-15(13-16)24-19-26-20(25-17-7-2-3-10-23-17)28-21(27-19)30-29-18(31)14-8-11-22-12-9-14/h2-13H,1H3,(H,29,31)(H3,23,24,25,26,27,28,30)", "smiles": "COc1cccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2)c1"}, {"compound_id": 3228366, "pref_name": "1-H-PERFLURODECANE", "inchikey": "DSNMEFYRPYNWJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10HF21/c11-1(12)2(13,14)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)31/h1H", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3213336, "pref_name": "5,6,7,8,9,10,11,12,13,14-DECAHYDROCYCLODODECA(B)PYRIDINE", "inchikey": "KEOGXNQAWCDJJN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H23N/c1-2-4-6-8-12-15-14(10-7-5-3-1)11-9-13-16-15/h9,11,13H,1-8,10,12H2", "smiles": "N=1C=CC=C2C1CCCCCCCCCC2"}, {"compound_id": 3428426, "pref_name": "4-{2-BUTYL-5-[2,5-DIOXO-3-THIOPHEN-2-YLMETHYL-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID ", "inchikey": "REEAQOCYIOBPQU-NDENLUEZSA-N", "inchi": "InChI=1S/C24H24N4O4S/c1-2-3-6-21-25-13-18(27(21)14-16-7-9-17(10-8-16)23(30)31)12-20-22(29)26-24(32)28(20)15-19-5-4-11-33-19/h4-5,7-13H,2-3,6,14-15H2,1H3,(H,30,31)(H,26,29,32)/b20-12-", "smiles": "CCCCc1ncc(\\C=C\\2/N(Cc3cccs3)C(=O)NC2=O)n1Cc4ccc(cc4)C(=O)O"}, {"compound_id": 2126029, "pref_name": "BMS-830216", "inchikey": "YDTUJCNTIMWHPJ-NRFANRHFSA-N", "inchi": "InChI=1S/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/t21-/m0/s1", "smiles": "COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@H](OP(=O)(O)O)C1CC1"}, {"compound_id": 3227403, "pref_name": "METHINE TRIACETATE", "inchikey": "AUZFRUHVDNDVJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O3/c1-4(8)7(5(2)9)6(3)10/h7H,1-3H3", "smiles": "CC(=O)C(C(=O)C)C(=O)C"}, {"compound_id": 3435759, "pref_name": "N-(3-CHLORO-4-FLUOROPHENYL)-2-METHYL-3-NITROBENZAMIDE", "inchikey": "KOKPPSWBLFTOPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClFN2O3/c1-8-10(3-2-4-13(8)18(20)21)14(19)17-9-5-6-12(16)11(15)7-9/h2-7H,1H3,(H,17,19)", "smiles": "Cc1c(cccc1[N+](=O)[O-])C(=O)Nc2ccc(F)c(Cl)c2"}, {"compound_id": 3199605, "pref_name": "3-[[4-(DIETHYLAMINO)-O-TOLYL]AZO]-1,2-DIMETHYL-5-PHENYL-1H-PYRAZOLIUM ACETATE", "inchikey": "BPAUFDYZKGZNCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N5/c1-6-27(7-2)19-13-14-20(17(3)15-19)23-24-22-16-21(25(4)26(22)5)18-11-9-8-10-12-18/h8-16H,6-7H2,1-5H3/q+1", "smiles": "CCN(CC)c1ccc(N=Nc2cc(n(C)[n+]2C)c3ccccc3)c(C)c1.CC([O-])=O"}, {"compound_id": 3226243, "pref_name": "7-((1,3-DIOXOBUTYL)AMINO)-3-HYDROXYNAPHTHALENE-1-SULPHONIC ACID", "inchikey": "OXPHXVVDAJRNTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO6S/c1-8(16)4-14(18)15-10-3-2-9-5-11(17)7-13(12(9)6-10)22(19,20)21/h2-3,5-7,17H,4H2,1H3,(H,15,18)(H,19,20,21)", "smiles": "CC(=O)CC(=O)Nc1cc2c(cc(O)cc2cc1)S(=O)(=O)O"}, {"compound_id": 3250219, "pref_name": "BENZAMIDE, N,N'-(9,10-DIHYDRO-9,10-DIOXO-1,5-ANTHRACENEDIYL)BIS[2,3,4,5-TETRACHLORO-", "inchikey": "BALJRXVQKKKPAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H10Cl8N2O4/c29-13-7-11(19(31)23(35)21(13)33)27(41)37-15-5-1-3-9-17(15)26(40)10-4-2-6-16(18(10)25(9)39)38-28(42)12-8-14(30)22(34)24(36)20(12)32/h1-8H,(H,37,41)(H,38,42)", "smiles": "Clc1c(Cl)c(Cl)c(Cl)c(c1)C(=O)Nc1cccc2c1C(=O)c1cccc(NC(=O)c3cc(Cl)c(Cl)c(Cl)c3Cl)c1C2=O"}, {"compound_id": 3206901, "pref_name": "DIHYDROQUERCETIN", "inchikey": "CXQWRCVTCMQVQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H", "smiles": "c1cc(c(cc1C1C(C(=O)c2c(cc(cc2O1)O)O)O)O)O"}, {"compound_id": 3248066, "pref_name": "N-DESMETHYL SILDENAFIL", "inchikey": "VACAHCFUDUBDNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O4S/c1-4-6-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-10(26(23)24)7-8-13(11)25-5-2/h7-9,26H,4-6H2,1-3H3,(H,18,19,22)", "smiles": "CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)[S](=O)=O)n2)n(C)n1"}, {"compound_id": 3253028, "pref_name": "6-NITROPHTHALHYDRAZIDE", "inchikey": "XQFIOLKLHNOFCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5N3O4/c12-7-5-2-1-4(11(14)15)3-6(5)8(13)10-9-7/h1-3H,(H,9,12)(H,10,13)", "smiles": "[O-][N+](=O)C1=CC=C2C(=O)NNC(=O)C2=C1"}, {"compound_id": 3454125, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((2-OXO-5-(TRIFLUOROMETHYL)PYRIDIN-1(2H)-YL)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "BAYWGMBBQQEGEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16F3N5O6S2/c1-31-12-7-13(32-2)23-16(22-12)24-17(28)25-34(29,30)15-10(5-6-33-15)8-26-9-11(18(19,20)21)3-4-14(26)27/h3-7,9H,8H2,1-2H3,(H2,22,23,24,25,28)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2CN3C=C(C=CC3=O)C(F)(F)F)n1"}, {"compound_id": 3442062, "pref_name": "1-CYCLOPROPYL-3-(HYDROXY(4-METHOXYPHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "MJKFKLXXGKOFSF-YPKPFQOOSA-N", "inchi": "InChI=1S/C15H15NO4/c1-20-11-6-2-9(3-7-11)14(18)13-12(17)8-16(15(13)19)10-4-5-10/h2-3,6-7,10,18H,4-5,8H2,1H3/b14-13-", "smiles": "COc1ccc(cc1)\\C(=C\\2/C(=O)CN(C3CC3)C2=O)\\O"}, {"compound_id": 3253057, "pref_name": "N2-[[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULPHONYL]-L-ARGININE", "inchikey": "HRBPBWKDJGGGCX-AWEZNQCLSA-N", "inchi": "InChI=1/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21)", "smiles": "O=C(O)C(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)CCCNC(=N)N"}, {"compound_id": 3428042, "pref_name": "1-[2-(2-CHLORO-PHENYL)-ETHYL]-3-THIAZOL-2-YL-THIOUREA ", "inchikey": "KRROCUPDKUFLSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClN3S2/c13-10-4-2-1-3-9(10)5-6-14-11(17)16-12-15-7-8-18-12/h1-4,7-8H,5-6H2,(H2,14,15,16,17)", "smiles": "Clc1ccccc1CCNC(=S)Nc2nccs2"}, {"compound_id": 3444839, "pref_name": "2-(4-(3-(4-METHOXYPHENYL)-3-OXO-2-PHENYLPROP-1-ENYL)PHENOXY)-N-NONYLACETAMIDE", "inchikey": "IRWFCXXDPQKPOO-QFMPWRQOSA-N", "inchi": "InChI=1S/C33H39NO4/c1-3-4-5-6-7-8-12-23-34-32(35)25-38-30-19-15-26(16-20-30)24-31(27-13-10-9-11-14-27)33(36)28-17-21-29(37-2)22-18-28/h9-11,13-22,24H,3-8,12,23,25H2,1-2H3,(H,34,35)/b31-24+", "smiles": "CCCCCCCCCNC(=O)COc1ccc(\\C=C(\\C(=O)c2ccc(OC)cc2)/c3ccccc3)cc1"}, {"compound_id": 3213486, "pref_name": "DECANE, 2,5,6-TRIMETHYL-", "inchikey": "HBEWRUSPWIMDCH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28/c1-6-7-8-12(4)13(5)10-9-11(2)3/h11-13H,6-10H2,1-5H3", "smiles": "CCCCC(C)C(C)CCC(C)C"}, {"compound_id": 3221825, "pref_name": "4-(4-NITROSTYRYL)ANILINE", "inchikey": "CHIJEKAVDZLCJA-OWOJBTEDSA-N", "inchi": "InChI=1/C14H12N2O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(17)18/h1-10H,15H2", "smiles": "O=[N+]([O-])C1=CC=C(C=CC2=CC=C(N)C=C2)C=C1"}, {"compound_id": 3227241, "pref_name": "1-(5-HYDROXY-5-METHYLHEXYL)-3-METHYLXANTHINE", "inchikey": "NWXULHNEYYFVMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N4O3/c1-13(2,20)6-4-5-7-17-11(18)9-10(15-8-14-9)16(3)12(17)19/h8,20H,4-7H2,1-3H3,(H,14,15)", "smiles": "CN1C(=O)N(CCCCC(C)(C)O)C(=O)c2[nH]cnc12"}, {"compound_id": 3199046, "pref_name": "(2B,3A,5A,16B,17B)-2-(MORPHOLIN-4-YL)-16-(PYRROLIDIN-1-YL)ANDROSTANE-3,17-DIOL", "inchikey": "YKHDYPFPUAWBIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H46N2O3/c1-26-8-7-20-19(21(26)16-22(25(26)31)28-9-3-4-10-28)6-5-18-15-24(30)23(17-27(18,20)2)29-11-13-32-14-12-29/h18-25,30-31H,3-17H2,1-2H3", "smiles": "CC12CCC3C(CCC4CC(O)C(CC34C)N3CCOCC3)C1CC(C2O)N1CCCC1"}, {"compound_id": 3237174, "pref_name": "5-AMINO-8-[2-(4-AMINOPHENYL)DIAZENYL]-2-NAPHTHALENESULFONIC ACID", "inchikey": "ICZLQBIBMJQZRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O3S/c17-10-1-3-11(4-2-10)19-20-16-8-7-15(18)13-6-5-12(9-14(13)16)24(21,22)23/h1-9H,17-18H2,(H,21,22,23)/b20-19+", "smiles": "Nc1ccc(cc1)N=Nc1ccc(N)c2c1cc(cc2)S(=O)(=O)O"}, {"compound_id": 3262111, "pref_name": "3-BUTENYL ISOTHIOCYANATE", "inchikey": "SKIHGKNFJKJXPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2", "smiles": "C=CCCN=C=S"}, {"compound_id": 3232280, "pref_name": "OCTANE, 1,1-BIS(OCTYLOXY)-", "inchikey": "MOYIXNPVAUEVMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O2/c1-4-7-10-13-16-19-22-25-24(21-18-15-12-9-6-3)26-23-20-17-14-11-8-5-2/h24H,4-23H2,1-3H3", "smiles": "CCCCCCCCOC(CCCCCCC)OCCCCCCCC"}, {"compound_id": 3211825, "pref_name": "3,3'-METHYLENEBIS(TETRAHYDRO-2H-1,3-OXAZINE)", "inchikey": "GJBKLYJVZOTRSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O2/c1-3-10(8-12-5-1)7-11-4-2-6-13-9-11/h1-9H2", "smiles": "C(N1CCCOC1)N1CCCOC1"}, {"compound_id": 3432980, "pref_name": "3-{[[BIS-(2-METHOXY-ETHOXY)-PHOSPHORYL]-(2-FLUORO-PHENYL)-METHYL]-AMINO}-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID ETHYL ESTER", "inchikey": "HNWQPOBQGLKGQW-KNTRCKAVSA-N", "inchi": "InChI=1S/C20H28FN2O7PS/c1-5-28-20(24)16(14-22)19(32-4)23-18(15-8-6-7-9-17(15)21)31(25,29-12-10-26-2)30-13-11-27-3/h6-9,18,23H,5,10-13H2,1-4H3/b19-16+", "smiles": "CCOC(=O)\\C(=C(/NC(c1ccccc1F)P(=O)(OCCOC)OCCOC)\\SC)\\C#N"}, {"compound_id": 3430379, "pref_name": "7-CHLORO-4-(2-(THIOPHEN-2-YLMETHYLENE)HYDRAZINYL)QUINOLINE ", "inchikey": "FCVCFHUYRQGYGU-RQZCQDPDSA-N", "inchi": "InChI=1S/C14H10ClN3S/c15-10-3-4-12-13(5-6-16-14(12)8-10)18-17-9-11-2-1-7-19-11/h1-9H,(H,16,18)/b17-9+", "smiles": "Clc1ccc2c(N\\N=C\\c3cccs3)ccnc2c1"}, {"compound_id": 3198233, "pref_name": "SCHEMBL3207291", "inchikey": "XZAFZXJXZHRNAQ-CHWSQXEVSA-N", "inchi": "InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m1/s1", "smiles": "CN[C@@H]1CN(C[C@H]1OC)c1ccc2c(=O)c(cn(c2n1)c1nccs1)C(=O)O"}, {"compound_id": 3430622, "pref_name": "4-(4-CHLOROQUINOLIN-3-YLTHIO)BUT-2-YN-1-OL ", "inchikey": "UDJSCCNDALMFNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNOS/c14-13-10-5-1-2-6-11(10)15-9-12(13)17-8-4-3-7-16/h1-2,5-6,9,16H,7-8H2", "smiles": "OCC#CCSc1cnc2ccccc2c1Cl"}, {"compound_id": 3250339, "pref_name": "2-IMIDAZOLIDINONE, 4,5-DIHYDROXY-1,3-BIS(METHOXYMETHYL)-", "inchikey": "LATROIIBXZFCTH-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H14N2O5/c1-13-3-8-5(10)6(11)9(4-14-2)7(8)12/h5-6,10-11H,3-4H2,1-2H3/t5-,6+", "smiles": "COCN1C(O)C(O)N(COC)C1=O"}, {"compound_id": 3235928, "pref_name": 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"COc1ccc(cc1)N2[C@@H](SCC2=O)[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O"}, {"compound_id": 3251518, "pref_name": "1,2-DIMETHYL-4-ETHYLBENZENE", "inchikey": "SBUYFICWQNHBCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-4-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3", "smiles": "CCc1ccc(C)c(C)c1"}, {"compound_id": 3242454, "pref_name": "N,N-BIS(2,3-EPOXYPROPYL)CYCLOHEXYLAMINE", "inchikey": "CLCWCGOCHZSFQE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H21NO2/c1-2-4-10(5-3-1)13(6-11-8-14-11)7-12-9-15-12/h10-12H,1-9H2", "smiles": "O1CC1CN(CC2OC2)C3CCCCC3"}, {"compound_id": 3214237, "pref_name": "SODIUM 2-[7-(DIETHYLAMINO)-2-OXO-2H-1-BENZOPYRAN-3-YL]-1,4-DIHYDRO-4-OXOQUINAZOLINE-6-SULPHONATE", "inchikey": "XTPVIFSXAHUCQF-UHFFFAOYSA-M", "inchi": "InChI=1/C21H19N3O6S.Na/c1-3-24(4-2)13-6-5-12-9-16(21(26)30-18(12)10-13)19-22-17-8-7-14(31(27,28)29)11-15(17)20(25)23-19;/h5-11H,3-4H2,1-2H3,(H,22,23,25)(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C1N=C(NC2=CC=C(C=C12)S(=O)(=O)[O-])C3=CC=4C=CC(=CC4OC3=O)N(CC)CC"}, {"compound_id": 2128180, "pref_name": "SERLOPITANT", "inchikey": "FLNYCRJBCNNHRH-OIYLJQICSA-N", "inchi": "InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1", "smiles": "C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1"}, {"compound_id": 2125119, "pref_name": "RALTEGRAVIR", "inchikey": "CZFFBEXEKNGXKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)", "smiles": "Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1"}, {"compound_id": 3440269, "pref_name": "1-(1-BUTOXY-2,2-DICHLOROETHOXY)BUTANE", "inchikey": "AHTZTJBVSADZAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20Cl2O2/c1-3-5-7-13-10(9(11)12)14-8-6-4-2/h9-10H,3-8H2,1-2H3", "smiles": "CCCCOC(OCCCC)C(Cl)Cl"}, 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"InChI=1S/C26H21NO6/c1-16(28)27-24-7-5-4-6-23(24)26(25(27)31,19-8-12-21(13-9-19)32-17(2)29)20-10-14-22(15-11-20)33-18(3)30/h4-15H,1-3H3", "smiles": "CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1"}, {"compound_id": 3197160, "pref_name": "FERRIC FERROCYANIDE", "inchikey": "DNMNDNSFJMUUFM-UHFFFAOYSA-N", "inchi": "InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q;;;;;;;;;;;;;;;;;;3*-4;4*+3", "smiles": "[Fe+3].[Fe+3].[Fe+3].[Fe+3].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N"}, {"compound_id": 2125682, "pref_name": "ACETYLCHOLINE", "inchikey": "OIPILFWXSMYKGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1", "smiles": "CC(=O)OCC[N+](C)(C)C"}, {"compound_id": 3234453, "pref_name": "ICARIDIN", "inchikey": "QLHULAHOXSSASE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3", "smiles": "CCC(C)OC(=O)N1CCCCC1CCO"}, {"compound_id": 3253988, "pref_name": 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"smiles": "COc1cc(C)cc(OC)c1"}, {"compound_id": 3252922, "pref_name": "HYDROXYCITRIC ACID", "inchikey": "YAXUZSCFKGIITL-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H35N3O6S/c1-42-22-11-7-10-20(16-22)34-29(36)26-25-14-15-32(41-25)27(26)31(38)35(28(32)30(37)33-19-8-3-2-4-9-19)17-21-18-39-23-12-5-6-13-24(23)40-21/h5-7,10-16,19,21,25-28H,2-4,8-9,17-18H2,1H3,(H,33,37)(H,34,36)", "smiles": "CSc1cccc(NC(=O)C2C3OC4(C=C3)C2C(=O)N(CC5COc6ccccc6O5)C4C(=O)NC7CCCCC7)c1"}, {"compound_id": 3200988, "pref_name": "N-(4-(2-CHLOROETHOXY)PHENYL)ACETAMIDE", "inchikey": "HLLURZQGVBWFRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO2/c1-8(13)12-9-2-4-10(5-3-9)14-7-6-11/h2-5H,6-7H2,1H3,(H,12,13)", "smiles": "CC(=O)Nc1ccc(OCCCl)cc1"}, {"compound_id": 3459648, "pref_name": "12(H)-PYRIDO[2,3-E]QUINO[3,4-B][1,4]THIAZINE", "inchikey": "BRAWBGXKGPBVGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9N3S/c1-2-5-10-9(4-1)13-12(8-16-10)18-14-11(17-13)6-3-7-15-14/h1-8,17H", "smiles": "N1c2cccnc2Sc3cnc4ccccc4c13"}, {"compound_id": 2323975, "pref_name": "FEVIPIPRANT", "inchikey": "GFPPXZDRVCSVNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)", "smiles": "Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F"}, {"compound_id": 3246200, "pref_name": "CYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHATE)", "inchikey": "PCDQPRRSZKQHHS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)", "smiles": "O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O"}, {"compound_id": 3443498, "pref_name": "5-(1-BENZYL-PYRROLIDIN-2-YL)-3-(5-BROMO-2,3-DIMETHOXY-PHENYL)-[1,2,4]OXADIAZOLE", "inchikey": "UNXDPJROINEVBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22BrN3O3/c1-26-18-12-15(22)11-16(19(18)27-2)20-23-21(28-24-20)17-9-6-10-25(17)13-14-7-4-3-5-8-14/h3-5,7-8,11-12,17H,6,9-10,13H2,1-2H3", "smiles": "COc1cc(Br)cc(c1OC)c2noc(n2)C3CCCN3Cc4ccccc4"}, {"compound_id": 3222327, "pref_name": "2-CYCLOHEXEN-1-ONE", "inchikey": "FWFSEYBSWVRWGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2", "smiles": "O=C1CCCC=C1"}, {"compound_id": 3242923, "pref_name": "1,2,3-PROPANETRICARBOXYLIC ACID", "inchikey": "KQTIIICEAUMSDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "OC(=O)CC(CC(=O)O)C(=O)O"}, {"compound_id": 3427891, "pref_name": "1-(2,6-DICHLORO-PHENYL)-2-OXO-5-O-TOLYL-1,2,3,4-TETRAHYDRO-QUINAZOLINE-7-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "DCGZQHJFRDWHTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18Cl2N2O3/c1-13-6-3-4-7-15(13)16-10-14(22(28)30-2)11-20-17(16)12-26-23(29)27(20)21-18(24)8-5-9-19(21)25/h3-11H,12H2,1-2H3,(H,26,29)", "smiles": "COC(=O)c1cc2N(C(=O)NCc2c(c1)c3ccccc3C)c4c(Cl)cccc4Cl"}, {"compound_id": 2124688, "pref_name": "MIRTAZAPINE", "inchikey": "RONZAEMNMFQXRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3", "smiles": "CN1CCN2c3ncccc3Cc3ccccc3C2C1"}, {"compound_id": 3439936, "pref_name": "N,N-DIMETHYLCINNAMAMIDE", "inchikey": "AGTDAKUUKGHNCK-CMDGGOBGSA-N", "inchi": "InChI=1S/C11H13NO/c1-12(2)11(13)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3/b9-8+", "smiles": "CN(C)C(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3238518, "pref_name": "VALERAMIDE, 2,2-DIMETHYL-", "inchikey": "CDMRYARHYKNFLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H2,8,9)", "smiles": "CCCC(C)(C)C(=O)N"}, {"compound_id": 3430993, "pref_name": "2,2-DIMETHYL-2H-1-BENZOPYRAN-6-CARBOXYLIC ACID ", "inchikey": "AXICIBPYBONRSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14)", "smiles": "CC1(C)Oc2ccc(cc2C=C1)C(=O)O"}, {"compound_id": 3235713, "pref_name": "2-BENZYL-5-ETHYL-4-PROPYL-1,3-DIOXANE", "inchikey": "GCPPYECFSKKQSM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O2/c1-3-8-15-14(4-2)12-17-16(18-15)11-13-9-6-5-7-10-13/h5-7,9-10,14-16H,3-4,8,11-12H2,1-2H3", "smiles": "O1CC(CC)C(OC1CC=2C=CC=CC2)CCC"}, {"compound_id": 3197164, "pref_name": "ETHYL 3-AMINO-5-(TRIFLUOROMETHYL)-1H-INDAZOLE-1-CARBOXYLATE", "inchikey": "UGXOEWBGAICBHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10F3N3O2/c1-2-19-10(18)17-8-4-3-6(11(12,13)14)5-7(8)9(15)16-17/h3-5H,2H2,1H3,(H2,15,16)", "smiles": "CCOC(=O)n1nc(N)c2c1ccc(c2)C(F)(F)F"}, {"compound_id": 2324586, "pref_name": "CHIGLITAZAR", "inchikey": "QNLWMPLUWMWDMQ-YTTGMZPUSA-N", "inchi": "InChI=1S/C36H29FN2O4/c37-26-17-15-25(16-18-26)35(40)30-9-1-4-10-31(30)38-32(36(41)42)23-24-13-19-27(20-14-24)43-22-21-39-33-11-5-2-7-28(33)29-8-3-6-12-34(29)39/h1-20,32,38H,21-23H2,(H,41,42)/t32-/m0/s1", "smiles": "O=C(c1ccc(F)cc1)c1ccccc1N[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O"}, {"compound_id": 3235328, "pref_name": "5-CHLORO-4-HYDROXY-1-METHYL-2-OXO-N-PHENYL-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "BZKCTVZVKAXVFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O3/c1-20-12-9-5-8-11(18)13(12)15(21)14(17(20)23)16(22)19-10-6-3-2-4-7-10/h2-9,21H,1H3,(H,19,22)", "smiles": "Cn1c2cccc(c2c(c(C(=Nc2ccccc2)O)c1=O)O)Cl"}, {"compound_id": 3446415, "pref_name": "4-(3-BENZYL-4-CHLORO-7-METHYL-1,8-NAPHTHYRIDIN-2-YL)MORPHOLINE", "inchikey": "HBQBCXBZOCIRMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3O/c1-14-7-8-16-18(21)17(13-15-5-3-2-4-6-15)20(23-19(16)22-14)24-9-11-25-12-10-24/h2-8H,9-13H2,1H3", "smiles": "Cc1ccc2c(Cl)c(Cc3ccccc3)c(nc2n1)N4CCOCC4"}, {"compound_id": 3217868, "pref_name": "BENZENEMETHANOL, 2-ETHOXY- (9CI)", "inchikey": "ICJVQAHPHKYCNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6,10H,2,7H2,1H3", "smiles": "CCOc1c(CO)cccc1"}, {"compound_id": 3254995, "pref_name": "3-(PHENYL(3-PHENYLPROPYL)AMINO)PROPIONONITRILE", "inchikey": "QGUBGDBSEFJAQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2/c19-14-8-16-20(18-12-5-2-6-13-18)15-7-11-17-9-3-1-4-10-17/h1-6,9-10,12-13H,7-8,11,15-16H2", "smiles": "N#CCCN(CCCc1ccccc1)c1ccccc1"}, {"compound_id": 3460462, "pref_name": "9-METHYL-N-(1H-TETRAZOL-5-YL)-9H-PURIN-6-AMINE", "inchikey": "MPPSPHNXWJRVTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N9/c1-16-3-10-4-5(8-2-9-6(4)16)11-7-12-14-15-13-7/h2-3H,1H3,(H2,8,9,11,12,13,14,15)", "smiles": "Cn1cnc2c(Nc3nnn[nH]3)ncnc12"}, {"compound_id": 3240389, "pref_name": "4-PROPYLPYRIDINE", "inchikey": "JAWZAONCXMJLFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3", "smiles": "CCCc1ccncc1"}, {"compound_id": 3200040, "pref_name": "2,6-DIMETHOXYPYRIDINE-3,5-DIAMINE", "inchikey": "BXBOXUNPNIJELB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O2/c1-11-6-4(8)3-5(9)7(10-6)12-2/h3H,8-9H2,1-2H3", "smiles": "[H+].[H+].[Cl-].[Cl-].COc1nc(OC)c(N)cc1N"}, {"compound_id": 3432180, "pref_name": "SID7973716 ", "inchikey": "LZDXZPOBLINBEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4OS/c1-2-6-11(7-3-1)15-19-20-16(21-15)22-10-14-17-12-8-4-5-9-13(12)18-14/h1-9H,10H2,(H,17,18)", "smiles": "C(Sc1oc(nn1)c2ccccc2)c3nc4ccccc4[nH]3"}, {"compound_id": 3203823, "pref_name": "TRIBUTYLPHOSPHINE OXIDE", "inchikey": "MNZAKDODWSQONA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3", "smiles": "CCCCP(=O)(CCCC)CCCC"}, {"compound_id": 3448194, "pref_name": "N-BENZYL-4-(DIFLUOROMETHYL)-6-METHYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "XXJRWHFIWNFOMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12F2N4/c1-8-16-11(10(13)14)18-12(17-8)15-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,15,16,17,18)", "smiles": "Cc1nc(NCc2ccccc2)nc(n1)C(F)F"}, {"compound_id": 3233002, "pref_name": "L-ARGININE L-ASCORBATE", "inchikey": "HSPLOTPGQGADEG-QMLCDENOSA-N", "inchi": "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5-8,11H,1H2/t2-,5+,6?/m0/s1", "smiles": "N[C@@H](CCCN=C(N)N)C(O)=O.OC[C@H](O)[C@H]1OC(=C(O)C1=O)O;NCCCC[C@H](N)C(O)=O.OC[C@H](O)[C@H]1OC(=C(O)C1=O)O;[Fe++].OC[C@H](O)[C@H]1OC(=C(O)C1=O)O.OC[C@H](O)[C@H]2OC(=C(O)C2=O)O"}, {"compound_id": 3209528, "pref_name": "2,6,8-TRIAMINO-PYRIMIDO(5,4-G)PTERIDINE-4(1H)-ONE", "inchikey": "HXRMXCGDMFVKRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N9O/c9-3-1-4(15-7(10)13-3)14-5-2(12-1)6(18)17-8(11)16-5/h(H7,9,10,11,13,14,15,16,17,18)", "smiles": "C12=C(N=C(N=C1N=C3C(=N2)C(=O)NC(=N3)N)N)N"}, {"compound_id": 3210328, "pref_name": "1,2,4-BUTANETRICARBOXYLIC ACID, 2-PHOSPHONO-, AMMONIUM SALT", "inchikey": "XBNYRPTUYISKMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11O9P.5H3N/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);5*1H3", "smiles": "C(CC(CC(=O)[O-])(C(=O)[O-])P(=O)([O-])[O-])C(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]"}, {"compound_id": 3201214, "pref_name": "TETRASODIUM 2-[4-[2-[4-[[2-METHYL-4-(7-SULPHONATO-2H-NAPHTHO[1,2-D]TRIAZOL-2-YL)PHENYL]AZO]-2-SULPHONATOPHENYL]VINYL]-3-SULPHONATOPHENYL]-2H-NAPHTHO[1,2-D]TRIAZOLE-5-SULPHONATE", "inchikey": "VJLOCFYWROIYIL-FRKVPWKGSA-J", "inchi": "InChI=1/C41H28N8O12S4.4Na/c1-23-18-28(48-44-35-16-10-26-19-30(62(50,51)52)14-15-31(26)40(35)46-48)13-17-34(23)43-42-27-11-8-24(37(20-27)63(53,54)55)6-7-25-9-12-29(21-38(25)64(56,57)58)49-45-36-22-39(65(59,60)61)32-4-2-3-5-33(32)41(36)47-49;;;;/h2-22H,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC3=NN(N=C32)C4=CC=C(N=NC5=CC=C(C=CC6=CC=C(C=C6S(=O)(=O)[O-])N7N=C8C=C(C=9C=CC=CC9C8=N7)S(=O)(=O)[O-])C(=C5)S(=O)(=O)[O-])C(=C4)C)=C1"}, {"compound_id": 2125534, "pref_name": "TRIMETHOBENZAMIDE HYDROCHLORIDE", "inchikey": "WIIZEEPFHXAUND-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O5.ClH/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4;/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24);1H", "smiles": "COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl"}, {"compound_id": 3231612, "pref_name": "MIOFLAZINE", "inchikey": "VWXFUOAKGNJSBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30Cl2F2N4O2/c30-24-4-1-5-25(31)28(24)35-27(38)18-36-15-16-37(26(17-36)29(34)39)14-2-3-23(19-6-10-21(32)11-7-19)20-8-12-22(33)13-9-20/h1,4-13,23,26H,2-3,14-18H2,(H2,34,39)(H,35,38)", "smiles": "NC(=O)C1CN(CCN1CCCC(c2ccc(F)cc2)c3ccc(F)cc3)CC(=O)Nc4c(Cl)cccc4Cl;[H+].[H+].[Cl-].[Cl-].NC(=O)C1CN(CCN1CCCC(c2ccc(F)cc2)c3ccc(F)cc3)CC(=O)Nc4c(Cl)cccc4Cl"}, {"compound_id": 3231571, "pref_name": "(2R,4S)-2-METHYL-4-PROPYL-1,3-OXATHIANE", "inchikey": "GKGOLPMYJJXRGD-SFYZADRCSA-N", "inchi": "InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1", "smiles": "CCCC1CCOC(C)S1"}, {"compound_id": 3255930, "pref_name": "3,3,3-TRICHLORO-2-METHYL-1-PROPENE", "inchikey": "AIZNASPCDNJRSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5Cl3/c1-3(2)4(5,6)7/h1H2,2H3", "smiles": "CC(=C)C(Cl)(Cl)Cl"}, {"compound_id": 3235351, "pref_name": "VERATRIDINE", "inchikey": "FVECELJHCSPHKY-XHAQNIINSA-N", "inchi": "InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1", "smiles": "COc1c(OC)cc(cc1)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@]24O[C@]13O"}, {"compound_id": 3233476, "pref_name": "9-(TRIMETHYLSILYL)-6-[(TRIMETHYLSILYL)OXY]-9H-PURINE", "inchikey": "GQQMYRBRLIEVPC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20N4OSi2/c1-17(2,3)15-8-14-9-10(15)12-7-13-11(9)16-18(4,5)6/h7-8H,1-6H3", "smiles": "N=1C=NC2=C(N=CN2[Si](C)(C)C)C1O[Si](C)(C)C"}, {"compound_id": 3198010, "pref_name": "METHYL (2Z)-2-METHYL-2-BUTENOATE", "inchikey": "YYJWBYNQJLBIGS-PLNGDYQASA-N", "inchi": "InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4-", "smiles": "COC(=O)C(/C)=CC"}, {"compound_id": 3228856, "pref_name": "DIPHENYL(2,4,6-TRIMETHYLBENZOYL)PHOSPHINE OXIDE", "inchikey": "VFHVQBAGLAREND-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3", "smiles": "Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1"}, {"compound_id": 3207470, "pref_name": "MIDAZOLAM N-GLUCURONIDE", "inchikey": "ULVPQZCKSQYJQR-DRSFHUHJSA-O", "inchi": "InChI=1S/C24H21ClFN3O6/c1-11-28(23-21(32)19(30)20(31)22(35-23)24(33)34)10-13-9-27-18(14-4-2-3-5-16(14)26)15-8-12(25)6-7-17(15)29(11)13/h2-8,10,19-23,30-32H,9H2,1H3/p+1/t19-,20-,21+,22-,23?/m0/s1", "smiles": "Cc1[n+](cc2CN=C(c3ccccc3F)c3cc(ccc3n12)Cl)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3246082, "pref_name": "4'-CHLORO-2-HYDROXY-4-METHOXYBENZOPHENONE", "inchikey": "CBKGNZGFDXQOEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3", "smiles": "COc1ccc(C(=O)c2ccc(Cl)cc2)c(O)c1"}, {"compound_id": 3225797, "pref_name": "5-ETHYL-6,7-DIHYDRO-5H-CYCLOPENTAPYRAZINE", "inchikey": "YYNBADKNRLCDCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2/c1-2-7-3-4-8-9(7)11-6-5-10-8/h5-7H,2-4H2,1H3", "smiles": "CCC2CCc1nccnc12"}, {"compound_id": 3209321, "pref_name": "2-BROMOCINNAMALDEHYDE", "inchikey": "WQRWNOKNRHCLHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7BrO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H", "smiles": "BrC(/C=O)=C/c1ccccc1"}, {"compound_id": 3224430, "pref_name": "1,4-BIS[(2,6-DIMETHYLPHENYL)AMINO]-6,7-DICHLOROANTHRAQUINONE", "inchikey": "PCNWENIIFRCYSX-UHFFFAOYSA-N", "inchi": "InChI=1/C30H24Cl2N2O2/c1-15-7-5-8-16(2)27(15)33-23-11-12-24(34-28-17(3)9-6-10-18(28)4)26-25(23)29(35)19-13-21(31)22(32)14-20(19)30(26)36/h5-14,33-34H,1-4H3", "smiles": "O=C1C2=CC(Cl)=C(Cl)C=C2C(=O)C=3C(=CC=C(NC=4C(=CC=CC4C)C)C13)NC=5C(=CC=CC5C)C"}, {"compound_id": 3203768, "pref_name": "HEPTANE, 1-IODO-", "inchikey": "LMHCYRULPLGEEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15I/c1-2-3-4-5-6-7-8/h2-7H2,1H3", "smiles": "CCCCCCCI"}, {"compound_id": 3205808, "pref_name": "N-DEMETHYL-175-L", "inchikey": "YUAFEQJFAKTLEW-MQOGEEGHSA-N", "inchi": "InChI=1S/C42H67NO10/c1-10-26-13-12-14-35(53-37-16-15-34(43-7)24(5)49-37)23(4)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(3)28-18-27(19-30(28)31)52-42-41(47-9)40(48-11-2)39(46-8)25(6)50-42/h17,20,23-32,34-35,37,39-43H,10-16,18-19,21H2,1-9H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35?,37+,39+,40-,41-,42?/m1/s1", "smiles": "CN[C@H]1CC[C@@H](O[C@@H]1C)OC6CCC[C@H](CC)OC(=O)C[C@@H]5C(=C[C@@H]3[C@H]5C=C(C)[C@@H]2C[C@H](C[C@H]23)OC4O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]4OC)C(=O)[C@@H]6C"}, {"compound_id": 3214180, "pref_name": "1,2,3,4,6,7,8-HEPTACHLORODIBENZODIOXIN (1,2,3,4,6,7,8-H7CDD)", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H", "smiles": "ClC1=C(Cl)C(Cl)=C2OC3=C(OC2=C1)C(Cl)=C(Cl)C(Cl)=C3Cl"}, {"compound_id": 3261902, "pref_name": "2,3-DIMETHYL-3-BUTEN-2-OL", "inchikey": "AWDLBZUXUNIODN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-5(2)6(3,4)7/h7H,1H2,2-4H3", "smiles": "CC(=C)C(C)(C)O"}, {"compound_id": 3218703, "pref_name": "METHYL RED", "inchikey": "CEQFOVLGLXCDCX-WUKNDPDISA-N", "inchi": "InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+", "smiles": "CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C"}, {"compound_id": 3209950, "pref_name": "17-HYDROXY-16\u00df-METHYL-5\u00df-PREGN-9(11)-ENE-3,20-DIONE", "inchikey": "SYVXMCCIFBTGFR-RJZNOWKXSA-N", "inchi": "InChI=1/C22H32O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h8,13,15,17,19,25H,5-7,9-12H2,1-4H3", "smiles": "O=C1CCC2(C3=CCC4(C)C(CC(C)C4(O)C(=O)C)C3CCC2C1)C"}, {"compound_id": 3439486, "pref_name": "N'-(9-HYDROXY-9-MORPHOLIN-4-YL-4-OXO-3,4,6,7,9,9AHEXAHYDRO-5H-PYRIMIDO[5,4-A]PYRROLIZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "AGCCXWWQHGLQQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N7O4/c27-16(12-3-5-20-6-4-12)23-24-18-21-15-14(17(28)22-18)13-2-1-7-26(13)19(15,29)25-8-10-30-11-9-25/h3-6,15,29H,1-2,7-11H2,(H,23,27)(H2,21,22,24,28)", "smiles": "OC1(C2N=C(NNC(=O)c3ccncc3)NC(=O)C2=C4CCCN14)N5CCOCC5"}, {"compound_id": 3220610, "pref_name": "ABT-438 HYDROXY", "inchikey": "HXOAUZPJYPAHKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2S/c1-11(18-16(17)20)7-8-13-9-10-14(21-13)15(19)12-5-3-2-4-6-12/h2-6,9-11,15,19H,1H3,(H3,17,18,20)", "smiles": "CC(C#Cc1ccc(C(c2ccccc2)O)s1)NC(=N)O"}, {"compound_id": 3447406, "pref_name": "(E/Z)-(2-((2,6-DIMETHYLPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "PBLOJXYTQADSNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-14-7-6-8-15(2)20(14)24-13-16-9-4-5-10-17(16)19(22-23-3)18-11-12-25-21-18/h4-12H,13H2,1-3H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3c(C)cccc3C"}, {"compound_id": 3440955, "pref_name": "12-ETHYL-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]-TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "CCMWWGZUDSTLCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O/c1-3-18-11-8-14(2,17-13(18)16-9-15)19-12-7-5-4-6-10(11)12/h4-7,11H,3,8H2,1-2H3,(H,16,17)", "smiles": "CCN1C2CC(C)(N/C/1=N\\C#N)Oc3ccccc23"}, {"compound_id": 3446304, "pref_name": "(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-3-METHYL-2-(1-PHENETHYL-3-O-TOLYLUREIDO)BUTANAMIDE", "inchikey": "TYQABSGUQVPTFA-WNMKHPGASA-N", "inchi": "InChI=1S/C38H48N4O7/c1-24(2)31(42(21-20-26-15-8-6-9-16-26)37(45)41-28-19-13-12-14-25(28)3)35(44)40-29(22-30(39)43)32-33(46-23-27-17-10-7-11-18-27)34-36(47-32)49-38(4,5)48-34/h6-19,24,29,31-34,36H,20-23H2,1-5H3,(H2,39,43)(H,40,44)(H,41,45)/t29-,31-,32-,33+,34-,36-/m0/s1", "smiles": "CC(C)[C@H](N(CCc1ccccc1)C(=O)Nc2ccccc2C)C(=O)N[C@@H](CC(=O)N)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5"}, {"compound_id": 3229173, "pref_name": "2-CHLOROANTHRACENE", "inchikey": "OWFINXQLBMJDJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H", "smiles": "Clc1ccc2cc3ccccc3cc2c1"}, {"compound_id": 3448296, "pref_name": "2-(2,4-DICHLORO-5-FLUOROPHENYL)-5-(3-FLUOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "GROQIFHIJXCGKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6Cl2F2N2O/c15-10-6-11(16)12(18)5-9(10)14-20-19-13(21-14)7-2-1-3-8(17)4-7/h1-6H", "smiles": "Fc1cccc(c1)c2oc(nn2)c3cc(F)c(Cl)cc3Cl"}, {"compound_id": 3261251, "pref_name": "2,5-DIHYDROXY-5-METHYL-3-PIPERIDINOCYCLOPENT-2-EN-1-ONE", "inchikey": "HICPSQHUQBAFIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17NO3/c1-11(15)7-8(9(13)10(11)14)12-5-3-2-4-6-12/h13,15H,2-7H2,1H3", "smiles": "O=C1C(O)=C(N2CCCCC2)CC1(O)C"}, {"compound_id": 3216436, "pref_name": "N,N'-BIS(2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)HEXANE-1,6-DIAMINE", "inchikey": "UKJARPDLRWBRAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50N4/c1-21(2)15-19(16-22(3,4)27-21)25-13-11-9-10-12-14-26-20-17-23(5,6)28-24(7,8)18-20/h19-20,25-28H,9-18H2,1-8H3", "smiles": "CC1(C)CC(CC(C)(C)N1)NCCCCCCNC1CC(C)(C)NC(C)(C)C1"}, {"compound_id": 3450612, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(TRIMETHYLSILYLOXY)METHYL)PHENYL)-1,1,1-TRIFLUOROMETHANESULFONAMIDE", "inchikey": "PLLVOOYDKZYTLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22F3N3O5SSi/c1-26-13-10-14(27-2)22-16(21-13)15(28-30(3,4)5)11-8-6-7-9-12(11)23-29(24,25)17(18,19)20/h6-10,15,23H,1-5H3", "smiles": "COc1cc(OC)nc(n1)C(O[Si](C)(C)C)c2ccccc2NS(=O)(=O)C(F)(F)F"}, {"compound_id": 3255239, "pref_name": "TESTOSTERONE ISOBUTYRATE", "inchikey": "PYHZLMFTKOTWGQ-WAUHAFJUSA-N", "inchi": "InChI=1S/C23H34O3/c1-14(2)21(25)26-20-8-7-18-17-6-5-15-13-16(24)9-11-22(15,3)19(17)10-12-23(18,20)4/h13-14,17-20H,5-12H2,1-4H3/t17-,18-,19-,20-,22-,23-/m0/s1", "smiles": "CC(C)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3219776, "pref_name": "(5-CHLORO-2-METHOXY-4-METHYL-3-PYRIDINYL)(2,3-DIHYDROXY-4-METHOXY-6-METHYLPHENYL)METHANONE", "inchikey": "DNIJZCDDKSLOID-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClNO5/c1-7-5-10(22-3)13(19)15(21)11(7)14(20)12-8(2)9(17)6-18-16(12)23-4/h5-6,19,21H,1-4H3", "smiles": "COc2ncc(Cl)c(C)c2C(=O)c1c(C)cc(OC)c(O)c1O"}, {"compound_id": 3441646, "pref_name": "4-CHLORO-3-NITRO-BENZENESULFONIC ACID 4-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER", "inchikey": "FDOCKFLTYXEGEZ-FXJGKBFSSA-N", "inchi": "InChI=1S/C35H29Cl2NO13S/c1-44-29-10-19(11-30(45-2)33(29)46-3)31-22-13-27-28(50-17-49-27)14-23(22)32(24-16-48-34(39)35(24,31)37)47-15-18-4-6-20(7-5-18)51-52(42,43)21-8-9-25(36)26(12-21)38(40)41/h4-14,24,31-32H,15-17H2,1-3H3/t24-,31-,32+,35-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccc(OS(=O)(=O)c6ccc(Cl)c(c6)[N+](=O)[O-])cc5)[C@H]7COC(=O)[C@]27Cl"}, {"compound_id": 3236015, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[[5-(AMINOCARBONYL)-2-METHYLPHENYL]AZO]-N-(4-CHLOROPHENYL)-3-HYDROXY-", "inchikey": "WOMXYSXYGGUMHS-UHFFFAOYSA-N", "inchi": "InChI=1/C25H19ClN4O3/c1-14-6-7-16(24(27)32)13-21(14)29-30-22-19-5-3-2-4-15(19)12-20(23(22)31)25(33)28-18-10-8-17(26)9-11-18/h2-13,31H,1H3,(H2,27,32)(H,28,33)", "smiles": "O=C(N)C1=CC=C(C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C(Cl)C=C4)=C1)C"}, {"compound_id": 2127681, "pref_name": "PALONOSETRON", "inchikey": "CPZBLNMUGSZIPR-NVXWUHKLSA-N", "inchi": "InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1", "smiles": "O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2"}, {"compound_id": 3200457, "pref_name": "TRIPROPYLAMINE", "inchikey": "YFTHZRPMJXBUME-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3", "smiles": "CCCN(CCC)CCC"}, {"compound_id": 3255332, "pref_name": "TEREPHTHALIC ACID, DIISOBUTYL ESTER", "inchikey": "LQKWPGAPADIOSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-5-7-14(8-6-13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3", "smiles": "CC(C)COC(=O)c1ccc(cc1)C(=O)OCC(C)C"}, {"compound_id": 3456586, "pref_name": "N-(5-(BIPHENYL-4-YL)-1,3,4-THIADIAZOL-2-YL)-2,6-DIMETHOXYBENZAMIDE", "inchikey": "AJPJPVIPTQYYDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N3O3S/c1-28-18-9-6-10-19(29-2)20(18)21(27)24-23-26-25-22(30-23)17-13-11-16(12-14-17)15-7-4-3-5-8-15/h3-14H,1-2H3,(H,24,26,27)", "smiles": "COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3231216, "pref_name": "DISODIUM 6-ACETAMIDO-4-HYDROXY-3-[[4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "DHHGSXPASZBLGC-UHFFFAOYSA-L", "inchi": "InChI=1/C20H19N3O11S3.2Na/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33;;/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C2C=C(C(N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])=C(O)C2=C1)S(=O)(=O)[O-])C"}, {"compound_id": 3193875, "pref_name": "DISODIUM 4-HYDROXY-3-[[4'-[(2-HYDROXYNAPHTHYL)AZO]-2,2'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "CCOPUGSPAPWFFC-UHFFFAOYSA-L", "inchi": "InChI=1/C34H26N4O8S2.2Na/c1-19-15-23(35-37-32-28-6-4-3-5-21(28)7-14-30(32)39)8-11-26(19)27-12-9-24(16-20(27)2)36-38-33-31(48(44,45)46)18-22-17-25(47(41,42)43)10-13-29(22)34(33)40;;/h3-18,39-40H,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(C4=CC=C(N=NC5=C(O)C=CC=6C=CC=CC65)C=C4C)C(=C3)C)C2O)S(=O)(=O)[O-]"}, {"compound_id": 3244878, "pref_name": "DIBUTYLBIS(STEAROYLOXY)STANNANE", "inchikey": "YVHDRFKHKGNLNW-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H36O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-4-2;/h2*2-17H2,1H3,(H,19,20);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC44H88O4Sn/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(45)47-49(41-11-7-3,42-12-8-4)48-44(46)40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h5-42H2,1-4H3", "smiles": "O=C(O[Sn](OC(=O)CCCCCCCCCCCCCCCCC)(CCCC)CCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3205821, "pref_name": "2,2-DICHLORO-N,N-DIMETHYLACETAMIDE", "inchikey": "UOMXIKXHYRRODT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Cl2NO/c1-7(2)4(8)3(5)6/h3H,1-2H3", "smiles": "CN(C)C(=O)C(Cl)Cl"}, {"compound_id": 2320043, "pref_name": "ELZASONAN", "inchikey": "LHYMPSWMHXUWSK-STZFKDTASA-N", "inchi": "InChI=1S/C22H23Cl2N3OS/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17/h2-7,14-15H,8-13H2,1H3/b21-14-", "smiles": "CN1CCN(c2ccccc2/C=C2\\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1"}, {"compound_id": 2124872, "pref_name": "OXYTETRACYCLINE CALCIUM", "inchikey": "KIPLYOUQVMMOHB-MXWBXKMOSA-L", "inchi": "InChI=1S/2C22H24N2O9.Ca/c2*1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h2*4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);/q;;+2/p-2/t2*12-,13-,14+,17+,21-,22+;/m11./s1", "smiles": "CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca+2]"}, {"compound_id": 3207609, "pref_name": "VOLONOMYCIN", "inchikey": "NXLNAMSOJLLXDZ-BDIHJXDVSA-N", "inchi": "InChI=1S/C27H34N2O15S/c1-5-12(29-9-45)26(37)44-21-15(8-40-11(3)30)42-24(27(38)7-13(31)18(28)17(23(27)34)25(35)36)20(33)22(21)43-16-6-14(39-4)19(32)10(2)41-16/h5,10,14-17,19-22,24,28,32-33,38H,6-8H2,1-4H3,(H,35,36)/b12-5-,28-18?/t10-,14-,15-,16-,17?,19+,20-,21-,22+,24?,27?/m1/s1", "smiles": "CO[C@@H]1C[C@H](O[C@H](C)[C@@H]1O)O[C@H]2[C@@H](O)C(O[C@H](COC(C)=O)[C@H]2OC(=O)C(=CC)N=C=S)C3(O)CC(=O)C(=C(C(O)=O)C3=O)N"}, {"compound_id": 3431687, "pref_name": "4,6-DIMETHOXY-2-(2'-FLUOROBENZYLIDENE)-BENZOFURAN-3(2H)-ONE ", "inchikey": "XAVNUURLPWOOOQ-CHHVJCJISA-N", "inchi": "InChI=1S/C17H13FO4/c1-20-11-8-13(21-2)16-14(9-11)22-15(17(16)19)7-10-5-3-4-6-12(10)18/h3-9H,1-2H3/b15-7-", "smiles": "COc1cc(OC)c2C(=O)\\C(=C\\c3ccccc3F)\\Oc2c1"}, {"compound_id": 3231570, "pref_name": "TETRASODIUM 4,4'-[(2,2'-DIMETHYL[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[3-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "SRCXWBHMJFTUBG-ATXIYDNESA-N", "inchi": "InChI=1S/C34H26N4O14S4/c1-17-11-21(35-37-31-27-9-5-23(53(41,42)43)13-19(27)15-29(33(31)39)55(47,48)49)3-7-25(17)26-8-4-22(12-18(26)2)36-38-32-28-10-6-24(54(44,45)46)14-20(28)16-30(34(32)40)56(50,51)52/h3-16,31-32H,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b37-35+,38-36+", "smiles": "[Na+].[Na+].[Na+].[Na+].Cc1cc(NN=C2/C(=O)C(=Cc3cc(ccc23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)ccc1c4ccc(NN=C5/C(=O)C(=Cc6cc(ccc56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc4C"}, {"compound_id": 3439604, "pref_name": "2-PHENYL-4-(TRIFLUOROMETHYL)-6H-INDENO[1,2-B][1,8]-NAPHTHYRIDIN-5-AMINE", "inchikey": "DBVNNQMOEJXEAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14F3N3/c23-22(24,25)16-11-17(12-6-2-1-3-7-12)27-21-18(16)19(26)15-10-13-8-4-5-9-14(13)20(15)28-21/h1-9,11H,10H2,(H2,26,27,28)", "smiles": "Nc1c2Cc3ccccc3c2nc4nc(cc(c14)C(F)(F)F)c5ccccc5"}, {"compound_id": 3443799, "pref_name": "(S)-2-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)PENTANEDIOIC ACID", "inchikey": "IVAGSWGFEUZRKU-NSHDSACASA-N", "inchi": "InChI=1S/C14H14N2O5/c1-8-15-10-5-3-2-4-9(10)13(19)16(8)11(14(20)21)6-7-12(17)18/h2-5,11H,6-7H2,1H3,(H,17,18)(H,20,21)/t11-/m0/s1", "smiles": "CC1=Nc2ccccc2C(=O)N1[C@@H](CCC(=O)O)C(=O)O"}, {"compound_id": 3229737, "pref_name": "2,6-DI-TERT-BUTYL-4-(2-THENOYL)PHENOL", "inchikey": "WAAVMZLJRXYRMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O2S/c1-18(2,3)13-10-12(16(20)15-8-7-9-22-15)11-14(17(13)21)19(4,5)6/h7-11,21H,1-6H3", "smiles": "CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)c2sccc2"}, {"compound_id": 3428319, "pref_name": "2-((1-METHYL-1H-IMIDAZOL-2-YL)METHYL)NAPHTHALEN-1-OL ", "inchikey": "QTTUZHMUDCQVGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O/c1-17-9-8-16-14(17)10-12-7-6-11-4-2-3-5-13(11)15(12)18/h2-9,18H,10H2,1H3", "smiles": "Cn1ccnc1Cc2ccc3ccccc3c2O"}, {"compound_id": 3199491, "pref_name": "DIETHATYL-ETHYL", "inchikey": "WFKSADNZWSKCRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3", "smiles": "CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC"}, {"compound_id": 3245009, "pref_name": "BENZYLPHENETHYLAMMONIUM ACETATE", "inchikey": "WKBWPPFAWKAKOI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17N.C2H4O2/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;1-2(3)4/h1-10,16H,11-13H2;1H3,(H,3,4)", "smiles": "CC(=O)[O-].C(Cc1ccccc1)[NH2+]Cc2ccccc2"}, {"compound_id": 3440985, "pref_name": "9,12-DIMETHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "FUHGJYQPVQKBOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O/c1-13-7-10(17(2)12(16-13)15-8-14)9-5-3-4-6-11(9)18-13/h3-6,10H,7H2,1-2H3,(H,15,16)", "smiles": "CN1C2CC(C)(N/C/1=N\\C#N)Oc3ccccc23"}, {"compound_id": 3213973, "pref_name": "1-BUTOXY-1-OXOPROPAN-2-YL BUTANOATE", "inchikey": "NORZZKKLCYMBBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3", "smiles": "CCCCOC(=O)C(C)OC(=O)CCC"}, {"compound_id": 3237064, "pref_name": "SODIUM 2-AMINO-4-(3-CHLOROBENZAMIDO)BENZENESULPHONATE", "inchikey": "SKJAAUJJRIMKDX-UHFFFAOYSA-M", "inchi": "InChI=1/C13H11ClN2O4S.Na/c14-9-3-1-2-8(6-9)13(17)16-10-4-5-12(11(15)7-10)21(18,19)20;/h1-7H,15H2,(H,16,17)(H,18,19,20);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=C(C(N)=C1)S(=O)(=O)[O-])C=2C=CC=C(Cl)C2"}, {"compound_id": 3229630, "pref_name": "CHLORFEN-", "inchikey": "SRZOWOUWGAIUTI-WQLSENKSSA-N", "inchi": "InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-7-9(14)5-6-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-", "smiles": "CCO[P](=O)(OCC)OC(=CCl)/c1cc(Cl)ccc1Cl"}, {"compound_id": 3223323, "pref_name": "ETHANOL, 2-(PHENYLAMINO)-", "inchikey": "MWGATWIBSKHFMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2", "smiles": "OCCNc1ccccc1"}, {"compound_id": 3220241, "pref_name": "TETRAHYDRO-5-HYDROXY-1H-PYRIMIDIN-2-ONE", "inchikey": "PZSCGIVZIUKDAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O2/c7-3-1-5-4(8)6-2-3/h3,7H,1-2H2,(H2,5,6,8)", "smiles": "OC1CNC(=O)NC1"}, {"compound_id": 3243044, "pref_name": "AMOTRIPHENE", "inchikey": "FRQGJOFRWIILCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29NO3/c1-27(2)18-25(19-6-12-22(28-3)13-7-19)26(20-8-14-23(29-4)15-9-20)21-10-16-24(30-5)17-11-21/h6-17H,18H2,1-5H3", "smiles": "COC1=CC=C(C=C1)C(CN(C)C)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1"}, {"compound_id": 3434535, "pref_name": "(E/Z)-2-(BUTYLCARBAMOYL)-5-CHLORO-N'-((FURAN-2-YL)METHYLENE)-BENZOHYDRAZIDE", "inchikey": "NARAWAAFWAHTPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClN3O3/c1-2-3-8-19-16(22)14-7-6-12(18)10-15(14)17(23)21-20-11-13-5-4-9-24-13/h4-7,9-11H,2-3,8H2,1H3,(H,19,22)(H,21,23)", "smiles": "CCCCNC(=O)c1ccc(Cl)cc1C(=O)N\\N=C\\c2occc2"}, {"compound_id": 3239047, "pref_name": "CINOXOPAZIDE", "inchikey": "PZMLVXOVOLQCMP-GQCTYLIASA-N", "inchi": "InChI=1S/C20H25N3O4/c24-19(6-4-16-3-5-17-18(13-16)27-15-26-17)23-11-9-21(10-12-23)14-20(25)22-7-1-2-8-22/h3-6,13H,1-2,7-12,14-15H2/b6-4+", "smiles": "O=C(CN1CCN(CC1)C(=O)/C=C/c2ccc3OCOc3c2)N4CCCC4"}, {"compound_id": 3238259, "pref_name": "2-[3-(PYRAZIN-2-YL)-1,2,4-OXADIAZOL-5-YL]ACETOHYDRAZIDE", "inchikey": "OBZQEORKTFGMFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N6O2/c9-13-6(15)3-7-12-8(14-16-7)5-4-10-1-2-11-5/h1-2,4H,3,9H2,(H,13,15)", "smiles": "C1=CN=C(C=N1)C2=NOC(=N2)CC(=O)NN"}, {"compound_id": 3241502, "pref_name": "TRISODIUM 4-HYDROXY-7-[[[[5-HYDROXY-6-[(2-METHYL-4-SULPHONATOPHENYL)AZO]-7-SULPHONATO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-(PHENYLAZO)NAPHTHALENE-2-SULPHONATE", "inchikey": "PLPYYJOKXLXXIR-UHFFFAOYSA-K", "inchi": "InChI=1/C34H26N6O12S3.3Na/c1-18-13-24(53(44,45)46)9-12-27(18)38-40-31-29(55(50,51)52)17-20-15-23(8-11-26(20)33(31)42)36-34(43)35-22-7-10-25-19(14-22)16-28(54(47,48)49)30(32(25)41)39-37-21-5-3-2-4-6-21;;;/h2-17,41-42H,1H3,(H2,35,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3)C2O)S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=C(C=C6C)S(=O)(=O)[O-])C5O)S(=O)(=O)[O-]"}, {"compound_id": 3123026, "pref_name": "BEFOTERTINIB", "inchikey": "USOCZVZOXKTJTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32F3N7O2/c1-6-27(40)34-22-15-23(26(41-5)16-25(22)38(4)14-13-37(2)3)36-28-33-12-11-21(35-28)20-17-39(18-29(30,31)32)24-10-8-7-9-19(20)24/h6-12,15-17H,1,13-14,18H2,2-5H3,(H,34,40)(H,33,35,36)", "smiles": "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CC(F)(F)F)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C"}, {"compound_id": 3254164, "pref_name": "3-ETHYLHEXAHYDRO-3-(3-METHOXYPHENYL)-1-METHYL-2H-AZEPIN-2-ONE", "inchikey": "AFBQUXAODCBPRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H23NO2/c1-4-16(10-5-6-11-17(2)15(16)18)13-8-7-9-14(12-13)19-3/h7-9,12H,4-6,10-11H2,1-3H3", "smiles": "O=C1N(C)CCCCC1(C=2C=CC=C(OC)C2)CC"}, {"compound_id": 3251787, "pref_name": "2-ETHYL-2,5-DIHYDRO-4,5-DIMETHYLTHIAZOLE", "inchikey": "CSACPVARWHDAET-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3", "smiles": "N1=C(C)C(SC1CC)C"}, {"compound_id": 3203862, "pref_name": "BENZENEMETHANOL, 4-AMINO-.ALPHA.-(4-AMINO-2-METHYLPHENYL)-.ALPHA.-(2-CHLOROPHENYL)-2-METHYL-", "inchikey": "PBRNBXVTBUODFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O/c1-13-11-15(23)7-9-17(13)21(25,19-5-3-4-6-20(19)22)18-10-8-16(24)12-14(18)2/h3-12,25H,23-24H2,1-2H3", "smiles": "Cc1c(ccc(N)c1)C(O)(c1c(C)cc(N)cc1)c1c(Cl)cccc1"}, {"compound_id": 3248314, "pref_name": "2-FURANCARBOXYLIC ACID, TETRAHYDRO-", "inchikey": "UJJLJRQIPMGXEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)", "smiles": "OC(=O)C1CCCO1"}, {"compound_id": 3214597, "pref_name": "METANIXIN", "inchikey": "CDVPFUBDXWHKSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O2/c1-9-5-6-11(8-10(9)2)16-13-12(14(17)18)4-3-7-15-13/h3-8H,1-2H3,(H,15,16)(H,17,18)", "smiles": "Cc1ccc(Nc2ncccc2C(O)=O)cc1C"}, {"compound_id": 3212840, "pref_name": "2-ETHYLHEXYL CROTONATE", "inchikey": "LINJIWJIUXFXHS-VMPITWQZSA-N", "inchi": "InChI=1/C12H22O2/c1-4-7-9-11(6-3)10-14-12(13)8-5-2/h5,8,11H,4,6-7,9-10H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)C=CC"}, {"compound_id": 3256321, "pref_name": "(E)-DODECA-9,11-DIENYL ACETATE", "inchikey": "ARPQLVHCERGNAB-SNAWJCMRSA-N", "inchi": "InChI=1/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-5H,1,6-13H2,2H3", "smiles": "CC(=O)OCCCCCCCCC=CC=C"}, {"compound_id": 3437739, "pref_name": "N-[4-(2-CHLORO-4-FLUOROPHENYL)-THIAZOL-2-YL]-2-DIETHYLAMINO ACETAMIDE", "inchikey": "FVOKTWCJANQACA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClFN3OS/c1-3-20(4-2)8-14(21)19-15-18-13(9-22-15)11-6-5-10(17)7-12(11)16/h5-7,9H,3-4,8H2,1-2H3,(H,18,19,21)", "smiles": "CCN(CC)CC(=O)Nc1nc(cs1)c2ccc(F)cc2Cl"}, {"compound_id": 3240068, "pref_name": "M-TERPHENYL", "inchikey": "YJTKZCDBKVTVBY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16/h1-14H", "smiles": "C=1C=CC(=CC1)C=2C=CC=C(C2)C=3C=CC=CC3"}, {"compound_id": 3237921, "pref_name": "3-PENTANOL, 3-ETHYL-", "inchikey": "XKIRHOWVQWCYBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3", "smiles": "CCC(O)(CC)CC"}, {"compound_id": 3200254, "pref_name": "PHANQUINONE", "inchikey": "VLPADTBFADIFKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H", "smiles": "O=C1C(=O)c2ncccc2-c2cccnc12"}, {"compound_id": 3233146, "pref_name": "BENZYLMETHYLDIOCTYLAMMONIUM CHLORIDE", "inchikey": "RBTBCRUCRQHZLB-UHFFFAOYSA-M", "inchi": "InChI=1/C24H44N.ClH/c1-4-6-8-10-12-17-21-25(3,22-18-13-11-9-7-5-2)23-24-19-15-14-16-20-24;/h14-16,19-20H,4-13,17-18,21-23H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+](C)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3216947, "pref_name": "(E)-5,9,14,18-TETRAMETHYL-20-(2,6,6-TRIMETHYLCYCLOHEXENYL)-3,5,7,9,11,13,15,17,19-ICOSANONAEN-2-ONE", "inchikey": "PRDJTOVRIHGKNU-UHFFFAOYSA-N", "inchi": "InChI=1/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3", "smiles": "O=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C)C"}, {"compound_id": 3243292, "pref_name": "SILVER ACETYLIDE", "inchikey": "IHHLODLYMNGWGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H.Ag/c1-2;/h1H;", "smiles": "[Ag]C#C"}, {"compound_id": 3254026, "pref_name": "1-(HYDROXYMETHYL)ETHYLENE BIS(BROMOACETATE)", "inchikey": "RVDCRYPOOIAQIL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10Br2O5/c8-1-6(11)13-4-5(3-10)14-7(12)2-9/h5,10H,1-4H2", "smiles": "O=C(OCC(OC(=O)CBr)CO)CBr"}, {"compound_id": 3248017, "pref_name": "M-(1-CYANOETHYL)BENZOIC ACID", "inchikey": "IRYIYPWRXROPSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)", "smiles": "CC(C#N)c1cccc(c1)C(O)=O"}, {"compound_id": 3222382, "pref_name": "4'-METHYLBENZANILIDE", "inchikey": "YUIHXKGKVSVIEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-11-7-9-13(10-8-11)15-14(16)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)", "smiles": "Cc1ccc(NC(=O)c2ccccc2)cc1"}, {"compound_id": 3447903, "pref_name": "INCANILIN", "inchikey": "ZBCZXCWAUZVUEH-NIJUVOBCSA-N", "inchi": "InChI=1S/C30H48O4/c1-25(2)21-10-9-19-18(27(21,5)14-12-22(25)32)11-15-28(6)24(20(31)17-29(19,28)7)30(8)16-13-23(34-30)26(3,4)33/h20-21,23-24,31,33H,9-17H2,1-8H3/t20-,21-,23-,24-,27+,28+,29-,30+/m0/s1", "smiles": "CC(C)(O)[C@@H]1CC[C@@](C)(O1)[C@H]2[C@@H](O)C[C@@]3(C)C4=C(CC[C@]23C)[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC4"}, {"compound_id": 3228661, "pref_name": "6-ETHYL-1,1,4,4-TETRAMETHYLTETRALIN", "inchikey": "SLIOAQVQWDNBNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24/c1-6-12-7-8-13-14(11-12)16(4,5)10-9-15(13,2)3/h7-8,11H,6,9-10H2,1-5H3", "smiles": "CCc1ccc2c(c1)C(C)(C)CCC2(C)C"}, {"compound_id": 3207980, "pref_name": "P-METHOXYSTILBENE", "inchikey": "XWYXLYCDZKRCAD-BQYQJAHWSA-N", "inchi": "InChI=1/C15H14O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3", "smiles": "O(C1=CC=C(C=C1)C=CC=2C=CC=CC2)C"}, {"compound_id": 3230956, "pref_name": "(ACETATO-O)ETHYLMERCURY", "inchikey": "MJOUBOKSWBMNGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5.Hg/c1-2;/h1H2,2H3;/q;+1", "smiles": "CC[Hg+].CC([O-])=O;CC[Hg+].O[P](O)([O-])=O"}, {"compound_id": 3444864, "pref_name": "6-[3-(3-PYRIDIN-3-YLAMINO)PROPYL]NAPHTHALENE-1,4-DIYL DIACETATE", "inchikey": "CHKFQKBUUFPEOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O4/c1-15(25)27-21-9-10-22(28-16(2)26)20-13-17(7-8-19(20)21)5-3-12-24-18-6-4-11-23-14-18/h4,6-11,13-14,24H,3,5,12H2,1-2H3", "smiles": "CC(=O)Oc1ccc(OC(=O)C)c2cc(CCCNc3cccnc3)ccc12"}, {"compound_id": 3194186, "pref_name": "3,4,5-TRICHLOROANILINE", "inchikey": "XOGYQVITULCUGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2", "smiles": "Nc1cc(Cl)c(Cl)c(Cl)c1"}, {"compound_id": 3249784, "pref_name": "1-AMINO-2-[2-(2-METHOXYETHOXY)ETHOXY]-4-[(2,4,6-TRIMETHYLPHENYL)AMINO]ANTHRAQUINONE", "inchikey": "LAKNHEAPHMBKTO-UHFFFAOYSA-N", "inchi": "InChI=1/C28H30N2O5/c1-16-13-17(2)26(18(3)14-16)30-21-15-22(35-12-11-34-10-9-33-4)25(29)24-23(21)27(31)19-7-5-6-8-20(19)28(24)32/h5-8,13-15,30H,9-12,29H2,1-4H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(N)=C(OCCOCCOC)C=C(NC=4C(=CC(=CC4C)C)C)C13"}, {"compound_id": 3429494, "pref_name": "[(1S)-5-(3-{2-METHOXY-4-[4-(TRIFLUOROMETHYL)-1,3-THIAZOL-2-YL]PHENOXY}PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "GOJGFAYZIKEGTK-INIZCTEOSA-N", "inchi": "InChI=1S/C25H24F3NO5S/c1-32-21-12-17(24-29-22(14-35-24)25(26,27)28)5-8-20(21)34-10-2-9-33-18-6-7-19-15(11-18)3-4-16(19)13-23(30)31/h5-8,11-12,14,16H,2-4,9-10,13H2,1H3,(H,30,31)/t16-/m0/s1", "smiles": "COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(cs4)C(F)(F)F"}, {"compound_id": 3256217, "pref_name": "[2S-[2A,5\u00df(R*)]]-TETRAHYDRO-A,A,5-TRIMETHYL-5-(4-METHYL-3-CYCLOHEXEN-1-YL)FURAN-2-METHANOL", "inchikey": "RKBAYVATPNYHLW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3", "smiles": "OC(C)(C)C1OC(C)(CC1)C2CC=C(C)CC2"}, {"compound_id": 3216995, "pref_name": "TRISODIUM 2-[[4-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-5-SULPHONATO-1-NAPHTHYL]AZO]-2,5-DIMETHYLPHENYL]AZO]BENZENE-1,4-DISULPHONATE", "inchikey": "UPDVDGUOBRUKAJ-UHFFFAOYSA-K", "inchi": "InChI=1/C27H20Cl2N8O9S3.3Na/c1-13-11-20(36-37-21-12-15(47(38,39)40)6-9-22(21)48(41,42)43)14(2)10-19(13)35-34-17-7-8-18(30-27-32-25(28)31-26(29)33-27)24-16(17)4-3-5-23(24)49(44,45)46;;;/h3-12H,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,30,31,32,33);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].Clc5nc(Nc3ccc(N=Nc2cc(C)c(N=Nc1cc(ccc1S([O-])(=O)=O)S([O-])(=O)=O)cc2C)c4cccc(c34)S([O-])(=O)=O)nc(Cl)n5"}, {"compound_id": 3205277, "pref_name": "2-IODOPHENOL", "inchikey": "KQDJTBPASNJQFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H", "smiles": "Oc1c(I)cccc1"}, {"compound_id": 3431344, "pref_name": "(S)-2-AMINO-1-(1H-IMIDAZOL-4-YL)-6-PHENYLHEXAN-3-ONE DIHYDROCHLORIDE", "inchikey": "MVSZKNBVSXBOIP-UTLKBRERSA-N", "inchi": "InChI=1S/C15H19N3O.2ClH/c16-14(9-13-10-17-11-18-13)15(19)8-4-7-12-5-2-1-3-6-12;;/h1-3,5-6,10-11,14H,4,7-9,16H2,(H,17,18);2*1H/t14-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CCCc2ccccc2"}, {"compound_id": 3203835, "pref_name": "THIAZOLE, 5-ETHYL-2,4-DIMETHYL-", "inchikey": "DALUCNUGMDNXET-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NS/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3", "smiles": "CCc1c(C)nc(C)s1"}, {"compound_id": 3451155, "pref_name": "1-[3-METHYL-2-(3-METHOXYPHENYLDIAZENYL)-2H-AZIREN-2-YL]ETHANONE", "inchikey": "WCLXWRCYLYNUOH-CCEZHUSRSA-N", "inchi": "InChI=1S/C12H13N3O2/c1-8-12(13-8,9(2)16)15-14-10-5-4-6-11(7-10)17-3/h4-7H,1-3H3/b15-14+", "smiles": "COc1cccc(c1)N=NC2(N=C2C)C(=O)C"}, {"compound_id": 3254575, "pref_name": "A-METHYL-2-(1-METHYLETHYL)OXAZOLIDINE-3-ETHYL ACETATE", "inchikey": "DUHSPQJOOYPANP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21NO3/c1-8(2)11-12(5-6-14-11)7-9(3)15-10(4)13/h8-9,11H,5-7H2,1-4H3", "smiles": "O=C(OC(C)CN1CCOC1C(C)C)C"}, {"compound_id": 3257627, "pref_name": "2-PHENOXYETHYL N-METHYL-N-(3-METHYL-4-((5-NITRO-2-THIAZOLYL)AZO)PHENYL)-BETA-ALANINATE", "inchikey": "MGBYXZXPDPRITM-OCOZRVBESA-N", "inchi": "InChI=1S/C22H23N5O5S/c1-16-14-17(8-9-19(16)24-25-22-23-15-20(33-22)27(29)30)26(2)11-10-21(28)32-13-12-31-18-6-4-3-5-7-18/h3-9,14-15H,10-13H2,1-2H3/b25-24+", "smiles": "CN(CCC(=O)OCCOc1ccccc1)c1cc(C)c(cc1)N=Nc1ncc(s1)[N+](=O)[O-]"}, {"compound_id": 3257129, "pref_name": "N-ETHYL-N-METHYL-4,4-DI(THIOPHEN-2-YL)BUT-3-EN-2-AMINE (ETHYLMETHYLTHIAMBUTENE)", "inchikey": "MORSAEFGQPDBKM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3", "smiles": "S1C=CC=C1C(=CC(N(C)CC)C)C=2SC=CC2"}, {"compound_id": 3204022, "pref_name": "METHYL 3,3-DIMETHYL-5-OXOVALERATE", "inchikey": "POSHLXMCOVQXJC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c1-8(2,4-5-9)6-7(10)11-3/h5H,4,6H2,1-3H3", "smiles": "O=CCC(C)(C)CC(=O)OC"}, {"compound_id": 3235709, "pref_name": "PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE", "inchikey": "APVQOOKHDZVJEX-QTPLPEIMSA-N", "inchi": "InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1", "smiles": "O.Cl.Cl.CCCN[C@H]1CCC2=C(C1)SC(N)=N2"}, {"compound_id": 2320362, "pref_name": "E-6201", "inchikey": "MWUFVYLAWAXDHQ-HMNLTAHHSA-N", "inchi": "InChI=1S/C21H27NO6/c1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h5-6,8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1", "smiles": "CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\\[C@@H](C)[C@H](C)OC2=O"}, {"compound_id": 2320899, "pref_name": "CAPESEROD", "inchikey": "MDBNTXARNGRHEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN4O4/c24-18-14-17(20-21(19(18)25)31-13-12-30-20)22-26-28(23(29)32-22)16-7-10-27(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,14,16H,6-13,25H2", "smiles": "Nc1c(Cl)cc(-c2nn(C3CCN(CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2"}, {"compound_id": 3457747, "pref_name": "6-METHOXY-1'-((TETRAHYDRO-2H-PYRAN-2-YL)METHYL)-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-ONE", "inchikey": "LRIJTDJEHIKGDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO4/c1-25-15-9-10-18-20(12-15)27-14-22(18)17-7-2-3-8-19(17)23(21(22)24)13-16-6-4-5-11-26-16/h2-3,7-10,12,16H,4-6,11,13-14H2,1H3", "smiles": "COc1ccc2c(OCC23C(=O)N(CC4CCCCO4)c5ccccc35)c1"}, {"compound_id": 3453644, "pref_name": "S-SEC-BUTYL O-ETHYL 4-BUTYL-2-OXOOXAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "ROEZTNDQGCRIPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26NO4PS/c1-5-8-9-12-10-17-13(15)14(12)19(16,18-7-3)20-11(4)6-2/h11-12H,5-10H2,1-4H3", "smiles": "CCCCC1COC(=O)N1P(=O)(OCC)SC(C)CC"}, {"compound_id": 3262421, "pref_name": "PHENOL, 2-CHLORO-6-NITRO-", "inchikey": "ICCYFVWQNFMENX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO3/c7-4-2-1-3-5(6(4)9)8(10)11/h1-3,9H", "smiles": "Oc1c(cccc1Cl)[N+](=O)[O-]"}, {"compound_id": 3430497, "pref_name": "CASTICIN", "inchikey": "PJQLSMYMOKWUJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3", "smiles": "COC1=C(Oc2cc(OC)c(OC)c(O)c2C1=O)c3ccc(OC)c(O)c3"}, {"compound_id": 3237031, "pref_name": "DINITRO-1,3-BIS(2,4,6-TRINITROPHENOXY)BENZENE", "inchikey": "UKKQNFVLLOXCOY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H8N8O18/c27-19(28)8-4-10(21(31)32)15(11(5-8)22(33)34)43-14-2-1-3-18(26(41)42,17(14)25(39)40)44-16-12(23(35)36)6-9(20(29)30)7-13(16)24(37)38/h1-7,17H", "smiles": "O=[N+]([O-])C=1C=C(C(OC2=CC=CC(OC=3C(=CC(=CC3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])C2[N+](=O)[O-])=C(C1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3242591, "pref_name": "DISODIUM 7-(BENZOYLAMINO)-4-HYDROXY-3-[[2-METHYL-4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "IYMCOVNZPOGMGS-UHFFFAOYSA-L", "inchi": "InChI=1/C30H23N5O8S2.2Na/c1-18-15-23(33-32-21-7-11-24(12-8-21)44(38,39)40)10-14-26(18)34-35-28-27(45(41,42)43)17-20-16-22(9-13-25(20)29(28)36)31-30(37)19-5-3-2-4-6-19;;/h2-17,36H,1H3,(H,31,37)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])C=C3C)C2O)S(=O)(=O)[O-])C=5C=CC=CC5"}, {"compound_id": 3210335, "pref_name": "BONANNIONE A", "inchikey": "XYIQIBWIEGCVQY-RWHUQTJRSA-N", "inchi": "InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13,22,26-27,29H,4,6,12,14H2,1-3H3/b16-7+/t22-/m0/s1", "smiles": "CC(C)=CCCC(C)=CCC1=C(O)C2=C(O[C@@H](CC2=O)C2=CC=C(O)C=C2)C=C1O"}, {"compound_id": 3250561, "pref_name": "1,3-DISTEAROYLGLYCEROL", "inchikey": "IZHVBANLECCAGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3218272, "pref_name": "PROPANOIC ACID, 3,3'-THIOBIS-, DIISOOCTYL ESTER", "inchikey": "VDZNRBPIVGKYDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O4S/c1-19(2)11-7-5-9-15-25-21(23)13-17-27-18-14-22(24)26-16-10-6-8-12-20(3)4/h19-20H,5-18H2,1-4H3", "smiles": "CC(C)CCCCCOC(=O)CCSCCC(=O)OCCCCCC(C)C"}, {"compound_id": 3447823, "pref_name": "1-(1H-1,2,4-TRIAZOL-1-YL)-2-(4-(TRIFLUOROMETHYL)PHENYL)-3-(TRIMETHYLSILYL)PROPAN-2-OL", "inchikey": "OQARAYDZZHNFIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20F3N3OSi/c1-23(2,3)9-14(22,8-21-11-19-10-20-21)12-4-6-13(7-5-12)15(16,17)18/h4-7,10-11,22H,8-9H2,1-3H3", "smiles": "C[Si](C)(C)CC(O)(Cn1cncn1)c2ccc(cc2)C(F)(F)F"}, {"compound_id": 3447570, "pref_name": "4-PHENYL-3-BUTENOIC ACID", "inchikey": "PSCXFXNEYIHJST-QPJJXVBHSA-N", "inchi": "InChI=1S/C10H10O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H,11,12)/b7-4+", "smiles": "OC(=O)C\\C=C\\c1ccccc1"}, {"compound_id": 3232571, "pref_name": "N-CYANO-N',N''-BIS(HYDROXYMETHYL)GUANIDINE", "inchikey": "IPGBSGQYXVGOAA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8N4O2/c5-1-6-4(7-2-9)8-3-10/h9-10H,2-3H2,(H2,6,7,8)", "smiles": "N#CNC(=NCO)NCO"}, {"compound_id": 3449118, "pref_name": "5-PHENYLPENTYL PHENYLCARBAMATE", "inchikey": "OMRLCUNIISGIKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO2/c20-18(19-17-13-7-2-8-14-17)21-15-9-3-6-12-16-10-4-1-5-11-16/h1-2,4-5,7-8,10-11,13-14H,3,6,9,12,15H2,(H,19,20)", "smiles": "O=C(Nc1ccccc1)OCCCCCc2ccccc2"}, {"compound_id": 3234653, "pref_name": "LACTONITRILE", "inchikey": "WOFDVDFSGLBFAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3", "smiles": "CC(O)C#N"}, {"compound_id": 3459621, "pref_name": "2-AMINO-4-[2-(4-METHOXYPHENOXY)QUINOLIN-3-YL]-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "IVAHZKFBDJBVIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N3O3/c1-15-6-9-18(10-7-15)32-27-19(13-17-12-16(2)8-11-21(17)30-27)24-20(14-28)26(29)33-23-5-3-4-22(31)25(23)24/h6-13,24H,3-5,29H2,1-2H3", "smiles": "Cc1ccc(Oc2nc3ccc(C)cc3cc2C4C(=C(N)OC5=C4C(=O)CCC5)C#N)cc1"}, {"compound_id": 3233777, "pref_name": "PENTAFLUOROIODOETHANE", "inchikey": "UXPOJVLZTPGWFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C2F5I/c3-1(4,5)2(6,7)8", "smiles": "FC(F)(F)C(F)(F)I"}, {"compound_id": 3435948, "pref_name": "4-(6-HYDROXY-4-METHYL-3-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL)BENZENESULFONAMIDE", "inchikey": "NBTPLHFANOAOLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O3S/c1-12-11-16(24)21-19-17(12)18(13-5-3-2-4-6-13)22-23(19)14-7-9-15(10-8-14)27(20,25)26/h2-11H,1H3,(H,21,24)(H2,20,25,26)", "smiles": "Cc1cc(O)nc2c1c(nn2c3ccc(cc3)S(=O)(=O)N)c4ccccc4"}, {"compound_id": 3236612, "pref_name": "N-[[(4-METHYLCYCLOHEXYL)AMINO]CARBONYL]-4-[2-[[(METHYL-2-PYRIDYLAMINO)CARBONYL]AMINO]ETHYL]BENZENESULPHONAMIDE", "inchikey": "UIXYQZIHFQKFOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H31N5O4S/c1-17-6-10-19(11-7-17)26-22(29)27-33(31,32)20-12-8-18(9-13-20)14-16-25-23(30)28(2)21-5-3-4-15-24-21/h3-5,8-9,12-13,15,17,19H,6-7,10-11,14,16H2,1-2H3,(H,25,30)(H2,26,27,29)", "smiles": "O=C(NC1CCC(C)CC1)NS(=O)(=O)C2=CC=C(C=C2)CCNC(=O)N(C3=NC=CC=C3)C"}, {"compound_id": 3255974, "pref_name": "TRIBUTYLMETHYLAMMONIUM CHLORIDE", "inchikey": "IPILPUZVTYHGIL-UHFFFAOYSA-M", "smiles": "[Cl-].CCCC[N+](C)(CCCC)CCCC"}, {"compound_id": 3453442, "pref_name": "N-(3-ETHYLPHENYL)CINNAMAMIDE", "inchikey": "PTHUWXNUSCKLJV-VAWYXSNFSA-N", "inchi": "InChI=1S/C17H17NO/c1-2-14-9-6-10-16(13-14)18-17(19)12-11-15-7-4-3-5-8-15/h3-13H,2H2,1H3,(H,18,19)/b12-11+", "smiles": "CCc1cccc(NC(=O)\\C=C\\c2ccccc2)c1"}, {"compound_id": 3456854, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)-6-METHYLBENZOIC ACID", "inchikey": "HOXZOOVSEXKIKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O4S/c1-8-5-4-6-9(12(8)13(17)18)21-14-15-10(19-2)7-11(16-14)20-3/h4-7H,1-3H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Sc2cccc(C)c2C(=O)O)n1"}, {"compound_id": 2124978, "pref_name": "PHYTONADIONE", "inchikey": "MBWXNTAXLNYFJB-NKFFZRIASA-N", "inchi": "InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1", "smiles": "CC1=C(C/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O"}, {"compound_id": 3439452, "pref_name": "6,8-DIBROMO-2-(4-METHOXYPHENYL)-2,3-DIHYDROQUINOLIN-4(1H)-ONE", "inchikey": "BRDITIXGXDAPAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Br2NO2/c1-21-11-4-2-9(3-5-11)14-8-15(20)12-6-10(17)7-13(18)16(12)19-14/h2-7,14,19H,8H2,1H3", "smiles": "COc1ccc(cc1)C2CC(=O)c3cc(Br)cc(Br)c3N2"}, {"compound_id": 3437585, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-((S)-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "DXHLGWYQWDVEAA-SWQDORGXSA-N", "inchi": "InChI=1S/C20H23N5O4/c26-8-14-16(27)17(28)20(29-14)25-10-23-15-18(21-9-22-19(15)25)24-13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,9-10,13-14,16-17,20,26-28H,3,5,7-8H2,(H,21,22,24)/t13-,14+,16+,17+,20+/m0/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@H]4CCCc5ccccc45)ncnc23"}, {"compound_id": 3261816, "pref_name": "5-(4-METHYLPHENYL)-1H-TETRAZOLE", "inchikey": "BCCJIAZPYBJASR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4/c1-6-2-4-7(5-3-6)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)", "smiles": "Cc1ccc(cc1)c2[n-]nnn2"}, {"compound_id": 3234922, "pref_name": "THIOLACTOMYCIN", "inchikey": "SYQNUQSGEWNWKV-XUIVZRPNSA-N", "inchi": "InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1", "smiles": "C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O"}, {"compound_id": 2125573, "pref_name": "VALGANCICLOVIR HYDROCHLORIDE", "inchikey": "ZORWARFPXPVJLW-MTFPJWTKSA-N", "inchi": "InChI=1S/C14H22N6O5.ClH/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22;/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22);1H/t8?,9-;/m0./s1", "smiles": "CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21.Cl"}, {"compound_id": 3200256, "pref_name": "3,3'-DIMETHYLBIPHENYL", "inchikey": "GVEDOIATHPCYGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3", "smiles": "Cc1cc(ccc1)c1cc(C)ccc1"}, {"compound_id": 3199024, "pref_name": "ETHANAMINE, 2-ETHOXY-", "inchikey": "BPGIOCZAQDIBPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO/c1-2-6-4-3-5/h2-5H2,1H3", "smiles": "CCOCCN"}, {"compound_id": 3193303, "pref_name": "2-(TRIFLUOROMETHYL)PHENYLACETONITRILE", "inchikey": "QXDCZSJGEUSERL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6F3N/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4H,5H2", "smiles": "N#CCC=1C=CC=CC1C(F)(F)F"}, {"compound_id": 3432128, "pref_name": "BUTANAL", "inchikey": "ZTQSAGDEMFDKMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3", "smiles": "CCCC=O"}, {"compound_id": 3193286, "pref_name": "2,4,6-TRIMETHYLNONAN-4-OL", "inchikey": "RTGWCORQKNEYIB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O/c1-6-7-11(4)9-12(5,13)8-10(2)3/h10-11,13H,6-9H2,1-5H3", "smiles": "OC(C)(CC(C)C)CC(C)CCC"}, {"compound_id": 3450596, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)-6-FLUOROPHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "TVKRVCQTZGJXGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14F3N3O5S/c1-24-9-6-10(25-2)19-13(18-9)12(21)7-4-3-5-8(15)11(7)20-26(22,23)14(16)17/h3-6,12,14,20-21H,1-2H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2cccc(F)c2NS(=O)(=O)C(F)F"}, {"compound_id": 3217175, "pref_name": "2,3-DIMETHYL-5-NITROPYRIDINE", "inchikey": "COXFFERIUGLCBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-5-3-7(9(10)11)4-8-6(5)2/h3-4H,1-2H3", "smiles": "Cc1cc(cnc1C)[N+](=O)[O-]"}, {"compound_id": 3234043, "pref_name": "BENZ[G]INDOLO[2,3-A]QUINOLIZINE, 1,2,3,4,4A,5,7,8,13,13B,14, 14A-DODECAHYDRO-13-METHYL-", "inchikey": "SNMPZBCEJSLAEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2/c1-21-18-9-5-4-8-16(18)17-10-11-22-13-15-7-3-2-6-14(15)12-19(22)20(17)21/h4-5,8-9,14-15,19H,2-3,6-7,10-13H2,1H3", "smiles": "Cn1c2ccccc2c3CCN4CC5CCCCC5CC4c13"}, {"compound_id": 3245095, "pref_name": "4,5-DIHYDROXY-1-(HYDROXYMETHYL)IMIDAZOLIDIN-2-ONE", "inchikey": "SYPNXFTUXUIACQ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8N2O4/c7-1-6-3(9)2(8)5-4(6)10/h2-3,7-9H,1H2,(H,5,10)", "smiles": "O=C1NC(O)C(O)N1CO"}, {"compound_id": 2124839, "pref_name": "ONDANSETRON HYDROCHLORIDE", "inchikey": "VRSLTNZJOUZKLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O.ClH.2H2O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;;;/h3-6,9-10,13H,7-8,11H2,1-2H3;1H;2*1H2", "smiles": "Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl.O.O"}, {"compound_id": 3441519, "pref_name": "6-(4-BROMOPHENYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZIN-4(1H)-ONE", "inchikey": "HBRXTNRMKOFFHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7BrN4OS/c12-6-1-3-7(4-2-6)14-11-15-9-8(5-13-16-9)10(17)18-11/h1-5H,(H2,13,14,15,16)", "smiles": "Brc1ccc(NC2=Nc3[nH]ncc3C(=O)S2)cc1"}, {"compound_id": 3459025, "pref_name": "4'-(N,N-DIMETHYLAMINO)-CINNAMALDEHYDETHIOSEMICARBAZONE", "inchikey": "CCICSFLTTZEHCV-JWPZEYBRSA-N", "inchi": "InChI=1S/C12H16N4S/c1-16(2)11-7-5-10(6-8-11)4-3-9-14-15-12(13)17/h3-9H,1-2H3,(H3,13,15,17)/b4-3+,14-9-", "smiles": "CN(C)c1ccc(\\C=C\\C=N/NC(=S)N)cc1"}, {"compound_id": 3452171, "pref_name": "2-AMINO-6-[4-(2-OXO-2H-CHROMEN-4-YLAMINO)-PHENYL]-4-P-TOLYL-NICOTINONITRILE", "inchikey": "GKIHITDQPNQOBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20N4O2/c1-17-6-8-18(9-7-17)22-14-24(32-28(30)23(22)16-29)19-10-12-20(13-11-19)31-25-15-27(33)34-26-5-3-2-4-21(25)26/h2-15,31H,1H3,(H2,30,32)", "smiles": "Cc1ccc(cc1)c2cc(nc(N)c2C#N)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3445728, "pref_name": "4-((S)-3-(FURAN-2-YL)-4-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-2,6-DIOXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BENZONITRILE", "inchikey": "FTCDXKMHCRXNNG-FZHKGVQDSA-N", "inchi": "InChI=1S/C23H23N3O7/c1-23(2)32-20-19(29-3)18(31-21(20)33-23)15-11-16(27)25(14-8-6-13(12-24)7-9-14)22(28)26(15)17-5-4-10-30-17/h4-10,15,18-21H,11H2,1-3H3/t15-,18+,19-,20+,21+/m0/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(C(=O)N3c4occc4)c5ccc(cc5)C#N"}, {"compound_id": 3432182, "pref_name": "LENACIL", "inchikey": "ZTMKADLOSYKWCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)", "smiles": "O=C1NC2=C(CCC2)C(=O)N1C3CCCCC3"}, {"compound_id": 3251047, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[1-NAPHTHALEN-1-YLOXY-3-(PROPAN-2-YLAMINO)PROPAN-2-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "PCALHJGQCKATMK-QVKBUXFFSA-N", "inchi": "InChI=1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/t14?,17-,18-,19+,20-,22?/m0/s1", "smiles": "CC(C)NCC(COc1cccc2ccccc12)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2321141, "pref_name": "PKI-166", "inchikey": "XRYJULCDUUATMC-CYBMUJFWSA-N", "inchi": "InChI=1S/C20H18N4O/c1-13(14-5-3-2-4-6-14)23-19-17-11-18(24-20(17)22-12-21-19)15-7-9-16(25)10-8-15/h2-13,25H,1H3,(H2,21,22,23,24)/t13-/m1/s1", "smiles": "C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1"}, {"compound_id": 3430327, "pref_name": "[2-(4-METHANESULFONYLPHENYL)-5-ETHYL-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]THIOPHEN-2-YLMETHYLAMINE ", "inchikey": "CDYDNSAEJNAEKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F3N3O2S2/c1-3-15-16(19(20,21)22)24-17(12-6-8-14(9-7-12)29(2,26)27)25-18(15)23-11-13-5-4-10-28-13/h4-10H,3,11H2,1-2H3,(H,23,24,25)", "smiles": "CCc1c(NCc2cccs2)nc(nc1C(F)(F)F)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 2124868, "pref_name": "OXYPHENBUTAZONE", "inchikey": "CNDQSXOVEQXJOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3.H2O/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;/h4-8,10-13,17,22H,2-3,9H2,1H3;1H2", "smiles": "CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O"}, {"compound_id": 3206003, "pref_name": "N-(2,5-DIMETHOXYPHENYL)-3-HYDROXY-4-[(4-METHOXYPHENYL)AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "SHSVLNIISPYNHX-UHFFFAOYSA-N", "inchi": "InChI=1/C26H23N3O5/c1-32-18-10-8-17(9-11-18)28-29-24-20-7-5-4-6-16(20)14-21(25(24)30)26(31)27-22-15-19(33-2)12-13-23(22)34-3/h4-15,30H,1-3H3,(H,27,31)", "smiles": "O=C(NC1=CC(OC)=CC=C1OC)C2=CC=3C=CC=CC3C(N=NC4=CC=C(OC)C=C4)=C2O"}, {"compound_id": 3437975, "pref_name": "PROPYL 2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)-3-(4-HYDROXYPHENYL)ACRYLATE", "inchikey": "VIIJSIWRNSOCOO-LFVJCYFKSA-N", "inchi": "InChI=1S/C28H25NO6S/c1-2-15-34-27(32)24(16-18-3-9-21(30)10-4-18)20-7-13-23(14-8-20)35-22-11-5-19(6-12-22)17-25-26(31)29-28(33)36-25/h3-14,16,25,30H,2,15,17H2,1H3,(H,29,31,33)/b24-16+", "smiles": "CCCOC(=O)\\C(=C\\c1ccc(O)cc1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3258899, "pref_name": "PROTHEOBROMINE", "inchikey": "MXRGZXBFSKSZPH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N4O3/c1-6(15)4-14-9(16)7-8(11-5-12(7)2)13(3)10(14)17/h5-6,15H,4H2,1-3H3", "smiles": "O=C1C2=C(N=CN2C)N(C(=O)N1CC(O)C)C"}, {"compound_id": 3200498, "pref_name": "2,2-DICHLORO-1-METHYLCYCLOPROPANECARBOXYLIC ACID", "inchikey": "BIUUWIKPBYWKEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6Cl2O2/c1-4(3(8)9)2-5(4,6)7/h2H2,1H3,(H,8,9)", "smiles": "O=C(O)C1(C)CC1(Cl)Cl"}, {"compound_id": 3203707, "pref_name": "CINEPAZET", "inchikey": "XDUOTWNXVDBCDY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H28N2O6/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3/h6-7,12-13H,5,8-11,14H2,1-4H3", "smiles": "O=C(OCC)CN1CCN(C(=O)C=CC2=CC(OC)=C(OC)C(OC)=C2)CC1"}, {"compound_id": 3241265, "pref_name": "TRIFLUOROACETALDEHYDE", "inchikey": "JVTSHOJDBRTPHD-UHFFFAOYSA-N", "inchi": "InChI=1/C2HF3O/c3-2(4,5)1-6/h1H", "smiles": "O=CC(F)(F)F"}, {"compound_id": 3240527, "pref_name": "1,5-DIAMINO-4-HYDROXY-8-(METHYLAMINO)ANTHRAQUINONE", "inchikey": "GILFHASBSONWCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O3/c1-18-8-4-2-6(16)10-12(8)14(20)11-7(17)3-5-9(19)13(11)15(10)21/h2-5,18-19H,16-17H2,1H3", "smiles": "CNc1c2C(=O)c3c(c(O)ccc3N)C(=O)c2c(N)cc1"}, {"compound_id": 3224909, "pref_name": "N-ACETYLAMINOANTIPYRINE", "inchikey": "OIAGWXKSCXPNNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)", "smiles": "CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C"}, {"compound_id": 3217389, "pref_name": "2,2'-[[3-METHYL-4-[[4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]PHENYL]IMINO]BISETHYL BIS(HYDROGEN SULPHATE), SODIUM SALT", "inchikey": "SVCGZQKPYPLPLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O14S4/c1-15-14-17(22(8-10-34-38(25,26)27)9-11-35-39(28,29)30)4-7-19(15)21-20-16-2-5-18(6-3-16)37(23,24)13-12-36-40(31,32)33/h2-7,14H,8-13H2,1H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)", "smiles": "[Na+].Cc1cc(ccc1N=Nc2ccc(cc2)[S](=O)(=O)CCO[S](O)(=O)=O)N(CCO[S](O)(=O)=O)CCO[S]([O-])(=O)=O"}, {"compound_id": 3453017, "pref_name": "(R/S)4-(4-BROMOPHENYL)-2-[2-HYDROXY-3-(4-PHENYLPIPERAZIN-1-YL)PROPYL]-PHTHALAZIN-1(2H)-ONE", "inchikey": "AOTOZHGLUQLBFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27BrN4O2/c28-21-12-10-20(11-13-21)26-24-8-4-5-9-25(24)27(34)32(29-26)19-23(33)18-30-14-16-31(17-15-30)22-6-2-1-3-7-22/h1-13,23,33H,14-19H2", "smiles": "OC(CN1CCN(CC1)c2ccccc2)CN3N=C(c4ccc(Br)cc4)c5ccccc5C3=O"}, {"compound_id": 2126073, "pref_name": "BRICICLIB", "inchikey": "LXENKEWVEVKKGV-BQYQJAHWSA-N", "inchi": "InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+", "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1"}, {"compound_id": 3210179, "pref_name": "1,2-DIBROMO-2-METHYLPROPANE", "inchikey": "SDTXSEXYPROZSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Br2/c1-4(2,6)3-5/h3H2,1-2H3", "smiles": "BrCC(Br)(C)C"}, {"compound_id": 3458830, "pref_name": "4-((6-CHLOROBENZO[D]THIAZOL-2-YLAMINO)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "OLYQVKDLUGLHBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4O3S/c1-24-12-5-3-11(4-6-12)22-14(16(23)25-21-22)9-19-17-20-13-7-2-10(18)8-15(13)26-17/h2-8H,9H2,1H3,(H-,19,20,21,23)", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3nc4ccc(Cl)cc4s3"}, {"compound_id": 3257860, "pref_name": "NIFUROQUINE", "inchikey": "HOWCLZBHAPFFAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O6/c17-14(18)11-7-9(12-5-6-13(22-12)16(20)21)8-3-1-2-4-10(8)15(11)19/h1-7H,(H,17,18)", "smiles": "OC(=O)c1[n+]([O-])c2ccccc2c(c1)c1ccc(o1)[N+](=O)[O-]"}, {"compound_id": 3208376, "pref_name": "3-[[(5-AMINO-1,3,3-TRIMETHYLCYCLOHEXYL)METHYL]AMINO]PROPIONONITRILE", "inchikey": "DLHUIIYBGMZVLE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25N3/c1-12(2)7-11(15)8-13(3,9-12)10-16-6-4-5-14/h11,16H,4,6-10,15H2,1-3H3", "smiles": "N#CCCNCC1(C)CC(N)CC(C)(C)C1"}, {"compound_id": 3194075, "pref_name": "DIIODOMETHYL 4-METHYLPHENYL SULFONE", "inchikey": "XOILGBPDXMVFIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8I2O2S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2-5,8H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)C(I)I"}, {"compound_id": 2319573, "pref_name": "BICARBONATE", "inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)", "smiles": "O=C(O)O"}, {"compound_id": 3441014, "pref_name": "METHYL 3-(4-METHOXYPHENYL)PROPANOATE", "inchikey": "AKQLYAFBUYHFCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-4,6-7H,5,8H2,1-2H3", "smiles": "COC(=O)CCc1ccc(OC)cc1"}, {"compound_id": 3212779, "pref_name": "FLUTHIACET-METHYL", "inchikey": "ZCNQYNHDVRPZIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3", "smiles": "COC(=O)CSc1cc(N=c2sc(=O)n3CCCCn23)c(F)cc1Cl"}, {"compound_id": 3426675, "pref_name": "TRACIZOLINE", "inchikey": "IGISUADTPSLENQ-VOTSOKGWSA-N", "inchi": "InChI=1S/C11H12N2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7H,8-9H2,(H,12,13)/b7-6+", "smiles": "C1CN=C(N1)\\C=C\\c2ccccc2"}, {"compound_id": 3209065, "pref_name": "2-(2-(ALLYLOXY)ETHOXY)ETHANOL", "inchikey": "DIOZVWSHACHNRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-2-4-9-6-7-10-5-3-8/h2,8H,1,3-7H2", "smiles": "OCCOCCOCC=C"}, {"compound_id": 3216941, "pref_name": "MONODANSYLCADAVERINE", "inchikey": "MLEBFEHOJICQQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O2S/c1-20(2)16-10-6-9-15-14(16)8-7-11-17(15)23(21,22)19-13-5-3-4-12-18/h6-11,19H,3-5,12-13,18H2,1-2H3", "smiles": "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCN"}, {"compound_id": 3260376, "pref_name": "1H-ANTHRA[1,2-D]IMIDAZOLE-6,11-DIONE, 2,2'-(2,5-DICHLORO-1,4-PHENYLENE)BIS-", "inchikey": "MLQFPPIUTFMVLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H16Cl2N4O4/c37-23-14-22(36-40-26-12-10-20-28(30(26)42-36)34(46)18-8-4-2-6-16(18)32(20)44)24(38)13-21(23)35-39-25-11-9-19-27(29(25)41-35)33(45)17-7-3-1-5-15(17)31(19)43/h1-14H,(H,39,41)(H,40,42)", "smiles": "Clc1cc(c2nc3c4C(=O)c5c(cccc5)C(=O)c4ccc3[nH]2)c(Cl)cc1c1nc2c3C(=O)c4c(cccc4)C(=O)c3ccc2[nH]1"}, {"compound_id": 2318823, "pref_name": "VAPITADINE DIHYDROCHLORIDE", "inchikey": "BOYLPLUVCXUHDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O.2ClH/c18-15(22)14-11-20-16-17(6-8-19-9-7-17)13-4-2-1-3-12(13)5-10-21(14)16;;/h1-4,11,19H,5-10H2,(H2,18,22);2*1H", "smiles": "Cl.Cl.NC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1"}, {"compound_id": 3208960, "pref_name": "1,2-PROPANEDIOL, 2-ACETATE", "inchikey": "YJNKLTDJZSXVHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-4(3-6)8-5(2)7/h4,6H,3H2,1-2H3", "smiles": "CC(CO)OC(C)=O"}, {"compound_id": 3427547, "pref_name": "ACTINONIN", "inchikey": "XJLATMLVMSFZBN-VYDXJSESSA-N", "inchi": "InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1", "smiles": "CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO"}, {"compound_id": 3232994, "pref_name": "1H-INDOLIUM, 1-[2-(1,3-DIHYDRO-1,3,3-TRIMETHYL-2H-INDOL-2-YLIDENE)ETHYLIDENE]-2,3-DIHYDRO-2-METHYL-, CHLORIDE (1:1)", "inchikey": "DSZCWNRVMXBILR-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H25N2/c1-16-15-17-9-5-7-11-19(17)24(16)14-13-21-22(2,3)18-10-6-8-12-20(18)23(21)4/h5-14,16H,15H2,1-4H3/q+1/t16-/m1/s1", "smiles": "CC1Cc2ccccc2/[N+]1=C/C=C/3C(c4ccccc4N3C)(C)C.[Cl-]"}, {"compound_id": 3224966, "pref_name": "3-OXATRICYCLO[3.2.1.02,4]OCTANE", "inchikey": "OHNNZOOGWXZCPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O/c1-2-5-3-4(1)6-7(5)8-6/h4-7H,1-3H2", "smiles": "O1C2C3CCC(C3)C12"}, {"compound_id": 3219984, "pref_name": "THIORPHAN", "inchikey": "LJJKNPQAGWVLDQ-SNVBAGLBSA-N", "inchi": "InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1", "smiles": "O=C(O)CNC(=O)[C@@H](CS)Cc1ccccc1"}, {"compound_id": 3208809, "pref_name": "CITATEPINE", "inchikey": "AGBTZJDOBMDLPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2S/c1-22-10-8-15-16(9-11-22)18-12-14(13-21)6-7-20(18)23-19-5-3-2-4-17(15)19/h2-7,12H,8-11H2,1H3", "smiles": "CN1CCC2=C(CC1)c3cc(ccc3Sc4ccccc24)C#N"}, {"compound_id": 3250751, "pref_name": "14-(R)-HYDROXY-CLAR", "inchikey": "BLPFDXNVUDZBII-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H69NO14/c1-18-16-37(9,48-14)32(53-35-28(42)25(39(11)12)15-19(2)49-35)21(4)29(51-26-17-36(8,47-13)31(44)24(7)50-26)22(5)34(45)52-33(23(6)40)38(10,46)30(43)20(3)27(18)41/h18-26,28-33,35,40,42-44,46H,15-17H2,1-14H3", "smiles": "CC1CC(C)(C(C(C)C(C(C)C(=O)OC(C(C)O)C(C)(C(C(C)C1=O)O)O)OC1CC(C)(C(C(C)O1)O)OC)OC1C(C(CC(C)O1)N(C)C)O)OC"}, {"compound_id": 3218694, "pref_name": "ETHYL DODECANOATE", "inchikey": "MMXKVMNBHPAILY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCC"}, {"compound_id": 3449391, "pref_name": "(E)-2-METHOXYETHYL 3-(4-((2-CHLOROTHIAZOL-5-YL)METHOXY)BENZYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "ACNFXKHWFHSHOV-WUKNDPDISA-N", "inchi": "InChI=1S/C19H20ClN3O4S2/c1-25-7-8-26-18(24)16(9-21)17(28-2)22-10-13-3-5-14(6-4-13)27-12-15-11-23-19(20)29-15/h3-6,11,22H,7-8,10,12H2,1-2H3/b17-16+", "smiles": "COCCOC(=O)\\C(=C(/NCc1ccc(OCc2cnc(Cl)s2)cc1)\\SC)\\C#N"}, {"compound_id": 3443093, "pref_name": "6-METHYL-2,4-BIS[(4-METHYLENE-5-OXO-2-(4-FLUOROPHENYL)TETRAHYDROFURAN-2-YL)METHYL]-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "BWWIFPBXBUSKON-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23F2N3O6/c1-16-12-27(38-24(16)35,19-4-8-21(29)9-5-19)14-32-23(34)18(3)31-33(26(32)37)15-28(13-17(2)25(36)39-28)20-6-10-22(30)11-7-20/h4-11H,1-2,12-15H2,3H3", "smiles": "CC1=NN(CC2(CC(=C)C(=O)O2)c3ccc(F)cc3)C(=O)N(CC4(CC(=C)C(=O)O4)c5ccc(F)cc5)C1=O"}, {"compound_id": 3205085, "pref_name": "1,3-DIOXOLANE, 2-(1-ETHYLPENTYL)-", "inchikey": "LQSZQAHPRJMRET-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-3-5-6-9(4-2)10-11-7-8-12-10/h9-10H,3-8H2,1-2H3", "smiles": "CCCCC(CC)C1OCCO1"}, {"compound_id": 3231498, "pref_name": "BIS(TRICHLOROMETHYL) CARBONATE", "inchikey": "UCPYLLCMEDAXFR-UHFFFAOYSA-N", "inchi": "InChI=1/C3Cl6O3/c4-2(5,6)11-1(10)12-3(7,8)9", "smiles": "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl"}, {"compound_id": 3450906, "pref_name": "4,6-BIS(4'-CHLOROPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "DCAPSROEOUXUID-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2S/c17-12-5-1-10(2-6-12)14-9-15(20-16(21)19-14)11-3-7-13(18)8-4-11/h1-9,14H,(H2,19,20,21)", "smiles": "Clc1ccc(cc1)C2NC(=S)NC(=C2)c3ccc(Cl)cc3"}, {"compound_id": 3234782, "pref_name": "N'4-FORMYL-N'1-THIAZOL-2-YLSULPHANILAMIDE", "inchikey": "XCTDPFHKIGVRLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O3S2/c14-7-12-8-1-3-9(4-2-8)18(15,16)13-10-11-5-6-17-10/h1-7H,(H,11,13)(H,12,14)", "smiles": "O=CNc1ccc(cc1)S(=O)(=O)Nc1nccs1"}, {"compound_id": 3215179, "pref_name": "1,2-DICHLOROHEXAFLUOROCYCLOPENTENE", "inchikey": "ABPBVCKGWWGZDP-UHFFFAOYSA-N", "inchi": "InChI=1/C5Cl2F6/c6-1-2(7)4(10,11)5(12,13)3(1,8)9", "smiles": "FC1(F)C(Cl)=C(Cl)C(F)(F)C1(F)F"}, {"compound_id": 3234205, "pref_name": "FLAZASULFURON", "inchikey": "HWATZEJQIXKWQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)", "smiles": "COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC"}, {"compound_id": 3204301, "pref_name": "HEXADECANENITRILE", "inchikey": "WGXGAUQEMYSVJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-15H2,1H3", "smiles": "CCCCCCCCCCCCCCCC#N"}, {"compound_id": 3202162, "pref_name": "MC-WV", "inchikey": "UFZRCMUIGPFEPT-CGEDUOAOSA-N", "inchi": "InChI=1S/C53H70N8O12/c1-28(2)44-51(68)56-38(21-20-29(3)24-30(4)42(73-10)25-35-16-12-11-13-17-35)31(5)46(63)57-40(52(69)70)22-23-43(62)61(9)34(8)49(66)55-33(7)48(65)58-41(26-36-27-54-39-19-15-14-18-37(36)39)50(67)60-45(53(71)72)32(6)47(64)59-44/h11-21,24,27-28,30-33,38,40-42,44-45,54H,8,22-23,25-26H2,1-7,9-10H3,(H,55,66)(H,56,68)(H,57,63)(H,58,65)(H,59,64)(H,60,67)(H,69,70)(H,71,72)/b21-20+,29-24+/t30-,31-,32-,33+,38-,40+,41-,42-,44-,45+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](C(C)C)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC3=CNC4=C3C=CC=C4)=O)=O)=O)=O"}, {"compound_id": 3256900, "pref_name": "2,2'-(1H-ISOINDOLE-1,3(2H)-DIYLIDENE)BIS(2-CYANO-N-(3,4-DICHLOROPHENYL)ACETAMIDE)", "inchikey": "KDQWPYUIMLWRQI-QFFDILLMSA-N", "inchi": "InChI=1S/C26H13Cl4N5O2/c27-19-7-5-13(9-21(19)29)33-25(36)17(11-31)23-15-3-1-2-4-16(15)24(35-23)18(12-32)26(37)34-14-6-8-20(28)22(30)10-14/h1-10,35H,(H,33,36)(H,34,37)/b23-17-,24-18-", "smiles": "Clc1c(Cl)cc(NC(=O)C(=c2[nH]c(=C(C#N)C(=O)Nc3cc(Cl)c(Cl)cc3)c3ccccc23)C#N)cc1"}, {"compound_id": 3206028, "pref_name": "A-[4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL]-\u00df-ETHYL-A-PHENYLPHENETHYL ALCOHOL", "inchikey": "VFFBJZCCXOYRNN-UHFFFAOYSA-N", "inchi": "InChI=1/C26H31NO2/c1-4-25(21-11-7-5-8-12-21)26(28,22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2)3/h5-18,25,28H,4,19-20H2,1-3H3", "smiles": "OC(C=1C=CC=CC1)(C2=CC=C(OCCN(C)C)C=C2)C(C=3C=CC=CC3)CC"}, {"compound_id": 3260204, "pref_name": "AG-G-68328", "inchikey": "NJIDZOZYJQNASA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O3/c25-18(16-17(19(26)27)21-7-6-20-16)22-8-9-23-10-12-24(13-11-23)14-15-4-2-1-3-5-15/h1-7H,8-14H2,(H,22,25)(H,26,27)", "smiles": "C1CN(CCN1CCNC(=O)C2=NC=CN=C2C(=O)O)CC3=CC=CC=C3"}, {"compound_id": 3432597, "pref_name": "FLUORODIFEN", "inchikey": "HHMCAJWVGYGUEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H", "smiles": "[O-][N+](=O)c1ccc(Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F)cc1"}, {"compound_id": 3235296, "pref_name": "1-METHYLUNDECYLAMINE", "inchikey": "VXUXKOBYNVVANW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27N/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12H,3-11,13H2,1-2H3", "smiles": "NC(C)CCCCCCCCCC"}, {"compound_id": 3200465, "pref_name": "TIZOXANIDE", "inchikey": "FDTZUTSGGSRHQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N3O4S/c14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,14H,(H,11,12,15)", "smiles": "c1ccc(c(c1)C(=Nc1ncc(N(=O)=O)s1)O)O"}, {"compound_id": 3215053, "pref_name": "[2-HYDROXY-3-[[(1-OXOALLYL)AMINO]METHOXY]PROPYL]TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "LNCULBSXNIPYON-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20N2O3.ClH/c1-5-10(14)11-8-15-7-9(13)6-12(2,3)4;/h5,9,13H,1,6-8H2,2-4H3;1H", "smiles": "[Cl-].O=C(C=C)NCOCC(O)C[N+](C)(C)C"}, {"compound_id": 3215440, "pref_name": "HEXANOIC ACID, 2-ETHYL-, DIESTER WITH TETRAETHYLENE GLYCOL", "inchikey": "GYHPTPQZVBYHLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O7/c1-5-9-11-21(7-3)23(25)30-19-17-28-15-13-27-14-16-29-18-20-31-24(26)22(8-4)12-10-6-2/h21-22H,5-20H2,1-4H3", "smiles": "CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC"}, {"compound_id": 3432042, "pref_name": "ARECAIDINE BUT-2-YNYL ESTER", "inchikey": "LBFWTPRSXIRKMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h6H,5,7-9H2,1-2H3", "smiles": "CC#CCOC(=O)C1=CCCN(C)C1"}, {"compound_id": 2123759, "pref_name": "DOXYCYCLINE HYCLATE", "inchikey": "HALQELOKLVRWRI-VDBOFHIQSA-N", "inchi": "InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1", "smiles": "CCO.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl.Cl.O"}, {"compound_id": 3226620, "pref_name": "2-(TERT-BUTYL)-7-METHYLNAPHTHALENE", "inchikey": "LJZSHZVAJVCKAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-11-5-6-12-7-8-14(15(2,3)4)10-13(12)9-11/h5-10H,1-4H3", "smiles": "Cc1cc2c(cc1)ccc(c2)C(C)(C)C"}, {"compound_id": 3239890, "pref_name": "ACETAMIDE, N-(4-NITROPHENYL)-", "inchikey": "NQRLPDFELNCFHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)", "smiles": "CC(=O)Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3207017, "pref_name": "PEROXYDICARBONIC ACID, C,C'-DITETRADECYL ESTER", "inchikey": "CSKKAINPUYTTRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H58O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-29(31)35-36-30(32)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC"}, {"compound_id": 2127508, "pref_name": "NELOTANSERIN", "inchikey": "COSPVUFTLGQDQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)", "smiles": "COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C"}, {"compound_id": 3236798, "pref_name": "2,4'-DIFLUOROBENZOPHENONE", "inchikey": "LKFIWRPOVFNPKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F2O/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H", "smiles": "Fc1ccc(cc1)C(=O)c1ccccc1F"}, {"compound_id": 3208779, "pref_name": "4-METHOXYPHTHALIC ACID", "inchikey": "JKZSIEDAEHZAHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)", "smiles": "COc1ccc(C(=O)O)c(c1)C(=O)O"}, {"compound_id": 3257119, "pref_name": "DIVAPLON", "inchikey": "NRJVHCSYLGLURI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O2/c1-4-13-11(2)20-10-14(18-17(20)19-16(13)22-3)15(21)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3", "smiles": "CCc1c(C)n2cc(nc2nc1OC)C(=O)c3ccccc3"}, {"compound_id": 3254551, "pref_name": "TRIAMCINOLONE BENETONIDE", "inchikey": "GUYPYYARYIIWJZ-CYEPYHPTSA-N", "inchi": "InChI=1/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC5OC(OC5(C(=O)COC(=O)C(C)CNC(=O)C=6C=CC=CC6)C4(C)CC(O)C32F)(C)C)C"}, {"compound_id": 3238525, "pref_name": "CYCLOPENTANE, CHLORO-", "inchikey": "NDTCXABJQNJPCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9Cl/c6-5-3-1-2-4-5/h5H,1-4H2", "smiles": "ClC1CCCC1"}, {"compound_id": 3432186, "pref_name": "ANABASINE", "inchikey": "MTXSIJUGVMTTMU-JTQLQIEISA-N", "inchi": "InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1", "smiles": "C1CC[C@H](NC1)c2cccnc2"}, {"compound_id": 3193626, "pref_name": "N-{2-[(4-CHLORO-3-CYANO-5-FORMYLTHIOPHEN-2-YL)DIAZENYL]-5-(DIETHYLAMINO)PHENYL}ETHANIMIDIC ACID", "inchikey": "LEIMRDFPISBEPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN5O2S/c1-4-24(5-2)12-6-7-14(15(8-12)21-11(3)26)22-23-18-13(9-20)17(19)16(10-25)27-18/h6-8,10H,4-5H2,1-3H3,(H,21,26)", "smiles": "CCN(CC)c1ccc(N=Nc2sc(C=O)c(Cl)c2C#N)c(NC(C)=O)c1"}, {"compound_id": 3244003, "pref_name": "AJMALAN-17(S),21ALPHA-DIOL", "inchikey": "CJDRUOGAGYHKKD-NNAJWNLHSA-N", "inchi": "InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18-,19+,20+/m0/s1", "smiles": "CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@@H]4O)N3[C@@H]1O"}, {"compound_id": 3444227, "pref_name": "(R)-2-AMINO-3-(1H-INDOL-3-YL)-N-(THIAZOL-2-YL)PROPANAMIDE", "inchikey": "GXTLHCLZTZZNKD-LLVKDONJSA-N", "inchi": "InChI=1S/C14H14N4OS/c15-11(13(19)18-14-16-5-6-20-14)7-9-8-17-12-4-2-1-3-10(9)12/h1-6,8,11,17H,7,15H2,(H,16,18,19)/t11-/m1/s1", "smiles": "N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc3nccs3"}, {"compound_id": 3212812, "pref_name": "3P-AMINO-3P-DEOXYTHIMIDINE", "inchikey": "ADVCGXWUUOVPPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)", "smiles": "Cc1cn(C2CC(C(CO)O2)N)c(=O)nc1O"}, {"compound_id": 3248720, "pref_name": "4,4'-BIS(SEC-BUTYLAMINO)DIPHENYLMETHANE", "inchikey": "YZZTZUHVGICSCS-UHFFFAOYSA-N", "inchi": "InChI=1/C21H30N2/c1-5-16(3)22-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)23-17(4)6-2/h7-14,16-17,22-23H,5-6,15H2,1-4H3", "smiles": "C=1C=C(C=CC1NC(C)CC)CC2=CC=C(C=C2)NC(C)CC"}, {"compound_id": 3214278, "pref_name": "ACETYL FLUORIDE", "inchikey": "JUCMRTZQCZRJDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3FO/c1-2(3)4/h1H3", "smiles": "CC(=O)F"}, {"compound_id": 3437918, "pref_name": "N-(PHENYLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "DBOBDMZHSHKLSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2OS/c1-7(12)10-9(13)11-8-5-3-2-4-6-8/h2-6H,1H3,(H2,10,11,12,13)", "smiles": "CC(=O)NC(=S)Nc1ccccc1"}, {"compound_id": 3245408, "pref_name": "1,1,1,7,7,7-HEXAFLUORO-2,6-BIS(TRIFLUOROMETHYL)HEPT-3-ENE-2,6-DIOL", "inchikey": "VAKDPITXIDWRMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6F12O2/c10-6(11,12)4(22,7(13,14)15)2-1-3-5(23,8(16,17)18)9(19,20)21/h1-2,22-23H,3H2", "smiles": "FC(F)(F)C(O)(C=CCC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3233472, "pref_name": "(Z)-N-(2-HYDROXYETHYL)-N-[2-[[2-[(2-HYDROXYETHYL)AMINO]ETHYL]AMINO]ETHYL]-9-OCTADECENAMIDE", "inchikey": "WXOWRDPCPRCZJX-KTKRTIGZSA-N", "inchi": "InChI=1/C26H53N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)29(23-25-31)22-20-27-18-19-28-21-24-30/h9-10,27-28,30-31H,2-8,11-25H2,1H3", "smiles": "O=C(N(CCO)CCNCCNCCO)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3225328, "pref_name": "2-CHLORO-4-FLUORO-1-NITROBENZENE", "inchikey": "KQOOFMWRLDRDAX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3ClFNO2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H", "smiles": "O=[N+]([O-])C1=CC=C(F)C=C1Cl"}, {"compound_id": 3198016, "pref_name": "2,2-DICHLORO-1,1,1,3,3,3-HEXAFLUOROPROPANE", "inchikey": "YVOASHYXFVSAQN-UHFFFAOYSA-N", "inchi": "InChI=1/C3Cl2F6/c4-1(5,2(6,7)8)3(9,10)11", "smiles": "FC(F)(F)C(Cl)(Cl)C(F)(F)F"}, {"compound_id": 3232965, "pref_name": "NIFLUMIC ACID MET 22 -357", "inchikey": "MJMNVUJVEFSSQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14F3N3O4/c16-15(17,18)9-3-1-4-10(7-9)21-13(19)11(5-2-6-22)14(25)20-8-12(23)24/h1-7,21H,8,19H2,(H,20,25)(H,23,24)", "smiles": "FC(F)(c1cc(NC(N)=C(C=CC=O)C(NCC(O)=O)=O)ccc1)F"}, {"compound_id": 3195029, "pref_name": "3-PHENYL-1,2,4-THIADIAZOL-5-YLAMINE", "inchikey": "OYAHSBDYBOBAAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7N3S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)", "smiles": "N=1SC(=NC1C=2C=CC=CC2)N"}, {"compound_id": 3249037, "pref_name": "MONATEPIL", "inchikey": "WFNRNNUZFPVBSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)", "smiles": "Fc1ccc(cc1)N2CCN(CCCC(=O)NC3c4ccccc4CSc5ccccc35)CC2"}, {"compound_id": 3220986, "pref_name": "4-METHYLBENZYL ALCOHOL", "inchikey": "KMTDMTZBNYGUNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3", "smiles": "Cc1ccc(CO)cc1"}, {"compound_id": 3195178, "pref_name": "CYCLOHEXANEMETHANOL", "inchikey": "VSSAZBXXNIABDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2", "smiles": "OCC1CCCCC1"}, {"compound_id": 3219452, "pref_name": "A-[[[2-(2-CHLORO-3,4-DIMETHOXYPHENYL)ETHYL]AMINO]METHYL]-4-METHOXYBENZYL ALCOHOL", "inchikey": "PQRXADLRQKVLHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24ClNO4/c1-23-15-7-4-13(5-8-15)16(22)12-21-11-10-14-6-9-17(24-2)19(25-3)18(14)20/h4-9,16,21-22H,10-12H2,1-3H3", "smiles": "ClC1=C(OC)C(OC)=CC=C1CCNCC(O)C2=CC=C(OC)C=C2"}, {"compound_id": 3460901, "pref_name": "2-CHLORO-(4'-HYDROXY)CINNAMANILIDE ", "inchikey": "SWSHUSNBFAYRJI-JXMROGBWSA-N", "inchi": "InChI=1S/C15H12ClNO2/c16-13-3-1-2-4-14(13)17-15(19)10-7-11-5-8-12(18)9-6-11/h1-10,18H,(H,17,19)/b10-7+", "smiles": "Oc1ccc(\\C=C\\C(=O)Nc2ccccc2Cl)cc1"}, {"compound_id": 2133567, "pref_name": "TRAZODONE", "inchikey": "PHLBKPHSAVXXEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2", "smiles": "O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12"}, {"compound_id": 3252657, "pref_name": "1,3-BENZENEDIAMINE, N,N,N',N'-TETRAMETHYL-", "inchikey": "LFZLVJBOEONQHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2/c1-11(2)9-6-5-7-10(8-9)12(3)4/h5-8H,1-4H3", "smiles": "CN(C)c1cc(ccc1)N(C)C"}, {"compound_id": 3209301, "pref_name": "N-METHYLDIDECYLAMINE", "inchikey": "ATBNMWWDBWBAHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H45N/c1-4-6-8-10-12-14-16-18-20-22(3)21-19-17-15-13-11-9-7-5-2/h4-21H2,1-3H3", "smiles": "CCCCCCCCCCN(C)CCCCCCCCCC"}, {"compound_id": 3448247, "pref_name": "5-METHYL-2-(1,2,3,4-TETRAHYDRONAPHTHALEN-2-CARBONYL)-3(2H)-ISOXAZOLONE", "inchikey": "VGZLMFVZOILZQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3/c1-10-8-14(17)16(19-10)15(18)13-7-6-11-4-2-3-5-12(11)9-13/h2-5,8,13H,6-7,9H2,1H3", "smiles": "CC1=CC(=O)N(O1)C(=O)C2CCc3ccccc3C2"}, {"compound_id": 3246165, "pref_name": "5-BROMOTHIAZOL-2-AMINE MONOHYDROBROMIDE", "inchikey": "NUSVDASTCPBUIP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3BrN2S.BrH/c4-2-1-6-3(5)7-2;/h1H,(H2,5,6);1H", "smiles": "Br.BrC=1SC(=NC1)N"}, {"compound_id": 3212902, "pref_name": "HEXANE, 1-ISOCYANATO-", "inchikey": "ANJPRQPHZGHVQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3", "smiles": "CCCCCCN=C=O"}, {"compound_id": 3237345, "pref_name": "DIETHYL 4-(4,5-DIMETHOXY-2-NITROPHENYL)-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "DEVHMZKJIJMPBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O8/c1-7-30-20(24)17-11(3)22-12(4)18(21(25)31-8-2)19(17)13-9-15(28-5)16(29-6)10-14(13)23(26)27/h9-10,19,22H,7-8H2,1-6H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c1c(cc(OC)c(OC)c1)[N+](=O)[O-])C(=O)OCC)C"}, {"compound_id": 3192963, "pref_name": "TRIACANTHINE", "inchikey": "BEPGTHDUUROBHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3", "smiles": "CC(C)=CCn1cnc(N)c2ncnc1-2"}, {"compound_id": 3426871, "pref_name": "(2,3-DIHYDRO-BENZO[1,4]DIOXIN-2-YL)-[2-(2,6-DIMETHOXY-PHENOXY)-ETHYL]-METHYL-AMINE ", "inchikey": "GYSZUJHYXCZAKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3", "smiles": "COc1cccc(OC)c1OCCNCC2COc3ccccc3O2"}, {"compound_id": 3196522, "pref_name": "[2-(4-METHYLCYCLOHEX-3-EN-1-YL)PROPYL]PHOSPHONIC ACID", "inchikey": "QBOXAKWKMIZAPC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19O3P/c1-8-3-5-10(6-4-8)9(2)7-14(11,12)13/h3,9-10H,4-7H2,1-2H3,(H2,11,12,13)", "smiles": "O=P(O)(O)CC(C)C1CC=C(C)CC1"}, {"compound_id": 2319191, "pref_name": "BERUBICIN HYDROCHLORIDE", "inchikey": "GPMIHHFZKBVWAZ-LMMKTYIZSA-N", "inchi": "InChI=1S/C34H35NO11.ClH/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40;/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3;1H/t16-,20-,22-,24-,33+,34-;/m0./s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](OCc2ccccc2)[C@H](C)O1.Cl"}, {"compound_id": 3446673, "pref_name": "4-METHYL-2-{2-[1-(4-METHYLPHENYL)ETHYLIDENE]HYDRAZINO}BENZO[D]THIAZOLE", "inchikey": "PSQZNZQXAZMOIP-CPNJWEJPSA-N", "inchi": "InChI=1S/C17H17N3S/c1-11-7-9-14(10-8-11)13(3)19-20-17-18-16-12(2)5-4-6-15(16)21-17/h4-10H,1-3H3,(H,18,20)/b19-13+", "smiles": "C\\C(=N/Nc1nc2c(C)cccc2s1)\\c3ccc(C)cc3"}, {"compound_id": 3202463, "pref_name": "4,7-METHANO-1H-INDEN-5-OL, OCTAHYDRO-", "inchikey": "FKZJBAXKHJIQDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-11H,1-5H2", "smiles": "OC1CC2CC1C3CCCC23"}, {"compound_id": 3230741, "pref_name": "PROPANOIC ACID, 2-OXO-, ETHYL ESTER", "inchikey": "XXRCUYVCPSWGCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3", "smiles": "CCOC(=O)C(=O)C"}, {"compound_id": 3228268, "pref_name": "2,2-DICHLOROACETAMIDE", "inchikey": "WCGGWVOVFQNRRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6)", "smiles": "NC(=O)C(Cl)Cl"}, {"compound_id": 3220450, "pref_name": "2-PHOSPHONO-1,2,4-BUTANETRICARBOXYLIC ACID", "inchikey": "SZHQPBJEOCHCKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)", "smiles": "OC(=O)CCC(CC(O)=O)(C(O)=O)P(O)(O)=O"}, {"compound_id": 3213648, "pref_name": "ACETOPHENONE, 2,2,4'-TRIBROMO-", "inchikey": "KFTUNOVZJWIKFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Br3O/c9-6-3-1-5(2-4-6)7(12)8(10)11/h1-4,8H", "smiles": "BrC(Br)C(=O)c1ccc(Br)cc1"}, {"compound_id": 3196611, "pref_name": "4-[(2-OXO-3,4-DIHYDRO-1H-QUINOLIN-7-YL)OXY]BUTANAL", "inchikey": "UEXWWBPDALYPLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO3/c15-7-1-2-8-17-11-5-3-10-4-6-13(16)14-12(10)9-11/h3,5,7,9H,1-2,4,6,8H2,(H,14,16)", "smiles": "C(CCOc1ccc2CCC(=Nc2c1)O)C=O"}, {"compound_id": 3250053, "pref_name": "ETHYL 2-AMINOTHIAZOL-4-ACETATE", "inchikey": "SHQNGLYXRFCPGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2S/c1-2-11-6(10)3-5-4-12-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9)", "smiles": "CCOC(=O)Cc1csc(N)n1"}, {"compound_id": 2127682, "pref_name": "PALOVAROTENE", "inchikey": "YTFHCXIPDIHOIA-DHZHZOJOSA-N", "inchi": "InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+", "smiles": "CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21"}, {"compound_id": 3248362, "pref_name": "ISOCHLORTETRACYCLINE", "inchikey": "ZDCFZNSICAQKSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,29,32H,6-7H2,1-3H3,(H2,24,30)", "smiles": "CN(C)C1C2CC(CC(=O)C2(O)C(O)=C(C(N)=O)C1=O)C1(C)OC(=O)c2c1c(Cl)ccc2O"}, {"compound_id": 3239326, "pref_name": "HEPTYL ISOVALERATE", "inchikey": "NPBMPHKEFVCCEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-4-5-6-7-8-9-14-12(13)10-11(2)3/h11H,4-10H2,1-3H3", "smiles": "CCCCCCCOC(=O)CC(C)C"}, {"compound_id": 3428118, "pref_name": "METALAXYL", "inchikey": "ZQEIXNIJLIKNTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3", "smiles": "COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C"}, {"compound_id": 3245918, "pref_name": "LUCARTAMIDE", "inchikey": "JRVSNBBSEDNJQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2S2/c1-9-5-3-6-10(14-9)12(11(15)13-2)7-4-8-16-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,15)", "smiles": "CNC(=S)C1(CCCS1)c2cccc(C)n2"}, {"compound_id": 3228643, "pref_name": "CARBON TETRABROMIDE", "inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N", "inchi": "InChI=1S/CBr4/c2-1(3,4)5", "smiles": "BrC(Br)(Br)Br"}, {"compound_id": 3443070, "pref_name": "1-(4-(N-(1,1-DIOXOBENZO[D]ISOTHIAZOL-3-YL)HYDRAZINO)PHENYLSULFONYL)GUANIDINE", "inchikey": "VEIGZTYEIBFYRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N6O4S2/c15-14(16)20-25(21,22)10-7-5-9(6-8-10)17-18-13-11-3-1-2-4-12(11)26(23,24)19-13/h1-8,17H,(H,18,19)(H4,15,16,20)", "smiles": "NC(=N)NS(=O)(=O)c1ccc(NNC2=NS(=O)(=O)c3ccccc23)cc1"}, {"compound_id": 3251554, "pref_name": "1-[2-(TRIFLUOROMETHYL)PHENYL]PIPERAZINE", "inchikey": "VZUBMIDXJRGARE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13F3N2/c12-11(13,14)9-3-1-2-4-10(9)16-7-5-15-6-8-16/h1-4,15H,5-8H2", "smiles": "FC(F)(F)C=1C=CC=CC1N2CCNCC2"}, {"compound_id": 3252560, "pref_name": "C16-ALKYL 2 ETHYL SULFATE", "inchikey": "GYIFHEVPCLAVCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-18-25-19-20-26-27(21,22)23/h2-20H2,1H3,(H,21,22,23)", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOS(=O)(=O)O"}, {"compound_id": 3202538, "pref_name": "TRIPOTASSIUM 2-[HYDROXYBIS[4-(SULPHONATOOXY)PHENYL]METHYL]BENZOATE", "inchikey": "PLHSVCWOEHYSHO-UHFFFAOYSA-K", "inchi": "InChI=1/C20H16O11S2.3K/c21-19(22)17-3-1-2-4-18(17)20(23,13-5-9-15(10-6-13)30-32(24,25)26)14-7-11-16(12-8-14)31-33(27,28)29;;;/h1-12,23H,(H,21,22)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3", "smiles": "[K+].[K+].[K+].O=C([O-])C=1C=CC=CC1C(O)(C2=CC=C(OS(=O)(=O)[O-])C=C2)C3=CC=C(OS(=O)(=O)[O-])C=C3"}, {"compound_id": 3454494, "pref_name": "(E)-METHYL 2-(2-((6-ACETYL-4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "JQKUILXYXJOEIZ-DEDYPNTBSA-N", "inchi": "InChI=1S/C24H22O7/c1-14-9-23(26)31-22-11-21(19(15(2)25)10-18(14)22)30-12-16-7-5-6-8-17(16)20(13-28-3)24(27)29-4/h5-11,13H,12H2,1-4H3/b20-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc3OC(=O)C=C(C)c3cc2C(=O)C"}, {"compound_id": 3232805, "pref_name": "1-(3-METHOXYPHENYL)TRIDECANE-1-CARBONITRILE", "inchikey": "XQFUAOZYESVVFL-UHFFFAOYSA-N", "inchi": "InChI=1/C21H33NO/c1-3-4-5-6-7-8-9-10-11-12-14-20(18-22)19-15-13-16-21(17-19)23-2/h13,15-17,20H,3-12,14H2,1-2H3", "smiles": "N#CC(C=1C=CC=C(OC)C1)CCCCCCCCCCCC"}, {"compound_id": 3255425, "pref_name": "DEACETYLFORSKOLIN FROM COLEUS FORSKOHLII", "inchikey": "WPDITXOBNLYZHH-BKHSYUBZSA-N", "inchi": "InChI=1S/C20H32O6/c1-7-17(4)10-12(22)20(25)18(5)11(21)8-9-16(2,3)14(18)13(23)15(24)19(20,6)26-17/h7,11,13-15,21,23-25H,1,8-10H2,2-6H3/t11-,13-,14-,15-,17+,18-,19+,20-/m1/s1", "smiles": "CC1(C)CC[C@@H](O)[C@]2(C)[C@@H]1[C@@H](O)[C@@H](O)[C@]3(C)O[C@](C)(CC(=O)[C@@]23O)C=C"}, {"compound_id": 3231509, "pref_name": "3-AMINO-7-(DIMETHYLAMINO)-5-PHENYLPHENAZINIUM CHLORIDE", "inchikey": "SQHWUYVHKRVCMD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N4.ClH/c1-23(2)16-9-11-18-20(13-16)24(15-6-4-3-5-7-15)19-12-14(21)8-10-17(19)22-18;/h3-13,21H,1-2H3;1H", "smiles": "[Cl-].N=1C=2C=CC(N)=CC2[N+](C=3C=CC=CC3)=C4C=C(C=CC14)N(C)C"}, {"compound_id": 3237491, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 2-ETHYL-2-[[[(9Z)-1-OXO-9-OCTADECENYL]OXY]METHYL]-1,3-PROPANEDIYL ESTER", "inchikey": "BTGGRPUPMPLZNT-PGEUSFDPSA-N", "inchi": "InChI=1S/C60H110O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57(61)64-54-60(8-4,55-65-58(62)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-66-59(63)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h27-32H,5-26,33-56H2,1-4H3/b30-27-,31-28-,32-29-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCC/C=CCCCCCCCC"}, {"compound_id": 3431908, "pref_name": "GAMMA-THUJAPLICIN", "inchikey": "WKEWHSLZDDZONF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)", "smiles": "CC(C)C1=CC=C(O)C(=O)C=C1"}, {"compound_id": 3446262, "pref_name": "2-(4-(2-AMINO-6-PHENYLPYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE 5,5-DIOXIDE", "inchikey": "NOWCHPOGCNETQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22N6O2S/c1-17-26-25(21-10-6-7-11-24(21)36(34,35)32(26)2)31-33(17)20-14-12-19(13-15-20)23-16-22(29-27(28)30-23)18-8-4-3-5-9-18/h3-16H,1-2H3,(H2,28,29,30)", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)c5cc(nc(N)n5)c6ccccc6"}, {"compound_id": 3245843, "pref_name": "BROMOMETHYL ACETATE", "inchikey": "NHYXMAKLBXBVEO-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5BrO2/c1-3(5)6-2-4/h2H2,1H3", "smiles": "O=C(OCBr)C"}, {"compound_id": 3438559, "pref_name": "1-[2-(1-PIPERIDINO)]ETHYL 1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOLE-3-ACETATE ", "inchikey": "PXHIUROVTOPNCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29ClN2O4/c1-18-22(17-25(30)33-15-14-28-12-4-3-5-13-28)23-16-21(32-2)10-11-24(23)29(18)26(31)19-6-8-20(27)9-7-19/h6-11,16H,3-5,12-15,17H2,1-2H3", "smiles": "COc1ccc2c(c1)c(CC(=O)OCCN3CCCCC3)c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3216795, "pref_name": "TETRAAMMONIUM HEXAMOLYBDATE", "inchikey": "UZWYXNLRGMRHEW-UHFFFAOYSA-R", "inchi": "InChI=1S/8Mo.4H3N.26O/h;;;;;;;;4*1H3;;;;;;;;;;;;;;;;;;;;;;;;;;/q6*+2;2*+4;;;;;;;;;;;;;;;;;;;12*-2/p+4", "smiles": "[NH4+].[NH4+].[NH4+].[NH4+].O=[Mo++]123(=O)[O--][Mo++]45(=O)(=O)[O--]6[Mo++]78(=O)(=O)[O--][Mo++]9%10(=O)(=O)[O--][Mo++]%11%12(=O)(=O)[O--]%13[Mo++]%14(=O)(=O)([O--]1)[O--]%11[Mo+4]1(=O)([O--]9)([O--]47)[O--]25%14[Mo+4]6%13(=O)([O--]3)[O--]8%10%121"}, {"compound_id": 3438474, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 4-CHLOROBENZOATE", "inchikey": "AZVBFBYDLOQUSV-UHOFOFEASA-N", "inchi": "InChI=1S/C17H23ClO2/c1-11(2)15-9-4-12(3)10-16(15)20-17(19)13-5-7-14(18)8-6-13/h5-8,11-12,15-16H,4,9-10H2,1-3H3/t12-,15+,16-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccc(Cl)cc2"}, {"compound_id": 3212595, "pref_name": "4,4'-BENZYLIDENEDIANILINE", "inchikey": "XECVXFWNYNXCBN-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N2/c20-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(21)13-9-16/h1-13,19H,20-21H2", "smiles": "NC1=CC=C(C=C1)C(C=2C=CC=CC2)C3=CC=C(N)C=C3"}, {"compound_id": 3438538, "pref_name": "2-(5-NITRO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-N-[2-(TRIFLUOROMETHYL)PHENYL]-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "LUMSHWBFYAFXAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10F3N5O3S/c17-16(18,19)10-3-1-2-4-12(10)21-15(28)23-22-13-9-7-8(24(26)27)5-6-11(9)20-14(13)25/h1-7H,(H,20,22,25)(H2,21,23,28)", "smiles": "[O-][N+](=O)c1ccc2NC(=O)\\C(=N/NC(=S)Nc3ccccc3C(F)(F)F)\\c2c1"}, {"compound_id": 3431322, "pref_name": "3,5-BIS(4-(DIMETHYLAMINO)BENZYLIDENE)PIPERIDIN-4-ONE ", "inchikey": "PQXIGFCAMSKVHL-IWGRKNQJSA-N", "inchi": "InChI=1S/C23H27N3O/c1-25(2)21-9-5-17(6-10-21)13-19-15-24-16-20(23(19)27)14-18-7-11-22(12-8-18)26(3)4/h5-14,24H,15-16H2,1-4H3/b19-13+,20-14+", "smiles": "CN(C)c1ccc(\\C=C\\2/CNC\\C(=C/c3ccc(cc3)N(C)C)\\C2=O)cc1"}, {"compound_id": 3233555, "pref_name": "N,N'-HEXANE-1,6-DIYLBIS-D-GLUCONAMIDE", "inchikey": "LSKTUJWYWKWXJP-KJCFRMDSSA-N", "inchi": "InChI=1S/C18H36N2O12/c21-7-9(23)11(25)13(27)15(29)17(31)19-5-3-1-2-4-6-20-18(32)16(30)14(28)12(26)10(24)8-22/h9-16,21-30H,1-8H2,(H,19,31)(H,20,32)/t9-,10-,11-,12+,13+,14-,15-,16-/m1/s1", "smiles": "OCC(O)C(O)C(O)C(O)C(=O)NCCCCCCNC(=O)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3224360, "pref_name": "NEROL OXIDE", "inchikey": "FRISMOQHTLZZRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-8(2)6-10-7-9(3)4-5-11-10/h4,6,10H,5,7H2,1-3H3", "smiles": "CC(C)=CC1CC(=CCO1)C"}, {"compound_id": 3238821, "pref_name": "1,3-BENZENEDISULFONIC ACID, 4,6-DIAMINO-", "inchikey": "YADSWTKOIHUSDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O6S2/c7-3-1-4(8)6(16(12,13)14)2-5(3)15(9,10)11/h1-2H,7-8H2,(H,9,10,11)(H,12,13,14)", "smiles": "Nc1cc(N)c(cc1S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3199953, "pref_name": "IOBENZAMIC ACID", "inchikey": "FJYJNLIEGUTPIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)", "smiles": "Nc1c(I)cc(I)c(C(=O)N(CCC(O)=O)c2ccccc2)c1I"}, {"compound_id": 3429721, "pref_name": "5-CHLORO-2-(4-NITROPHENYL)BENZO[D]OXAZOLE", "inchikey": "CTBHCEMIKHAGFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7ClN2O3/c14-9-3-6-12-11(7-9)15-13(19-12)8-1-4-10(5-2-8)16(17)18/h1-7H", "smiles": "[O-][N+](=O)c1ccc(cc1)c2oc3ccc(Cl)cc3n2"}, {"compound_id": 3226906, "pref_name": "1,1,1-TRIFLUORO-4-IODOBUTANE", "inchikey": "LNDGACQEAYKNOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6F3I/c5-4(6,7)2-1-3-8/h1-3H2", "smiles": "FC(F)(F)CCCI"}, {"compound_id": 2318632, "pref_name": "VICAGREL", "inchikey": "GNHHCBSBCDGWND-KRWDZBQOSA-N", "inchi": "InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m0/s1", "smiles": "COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1"}, {"compound_id": 3459752, "pref_name": "N-(4-(2-AMINO-5-((4-NITROPHENYL)DIAZENYL)THIAZOL-4-YL)PHENYL)BENZAMIDE", "inchikey": "OOKZDQLKJZHBRQ-CYYJNZCTSA-N", "inchi": "InChI=1S/C22H16N6O3S/c23-22-25-19(21(32-22)27-26-17-10-12-18(13-11-17)28(30)31)14-6-8-16(9-7-14)24-20(29)15-4-2-1-3-5-15/h1-13H,(H2,23,25)(H,24,29)/b27-26+", "smiles": "Nc1nc(c2ccc(NC(=O)c3ccccc3)cc2)c(N=Nc4ccc(cc4)[N+](=O)[O-])s1"}, {"compound_id": 3215768, "pref_name": "4,4,5-TRIFLUORO-2,5-BIS(TRIFLUOROMETHYL)-1,3-DIOXOLANE-2-CARBONYL FLUORIDE", "inchikey": "IHZQVNJWZLTECJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6F10O3/c7-1(17)2(4(9,10)11)18-3(8,5(12,13)14)6(15,16)19-2", "smiles": "O=C(F)C1(OC(F)(F)C(F)(O1)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3432270, "pref_name": "FENTHION", "inchikey": "PNVJTZOFSHSLTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3", "smiles": "COP(=S)(OC)Oc1ccc(SC)c(C)c1"}, {"compound_id": 3238403, "pref_name": "4-[5-(3-CARBOXY-5-HYDROXY-1-PHENYL-1H-PYRAZOL-4-YL)PENTA-2,4-DIENYLIDENE]-4,5-DIHYDROXY-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "VXFAMJGPMZADFW-UHFFFAOYSA-N", "inchi": "InChI=1/C25H18N4O6/c30-22-18(20(24(32)33)26-28(22)16-10-4-1-5-11-16)14-8-3-9-15-19-21(25(34)35)27-29(23(19)31)17-12-6-2-7-13-17/h1-15,30H,(H,32,33)(H,34,35)", "smiles": "O=C(O)C1=NN(C(=O)C1=CC=CC=CC2=C(O)N(N=C2C(=O)O)C=3C=CC=CC3)C=4C=CC=CC4"}, {"compound_id": 3226565, "pref_name": "2-ANTHRACENECARBOXAMIDE, N,N'-(9,10-DIHYDRO-9,10-DIOXO-1,5-ANTHRACENEDIYL)BIS[1-AMINO-9,10-DIHYDRO-9,10-DIOXO-", "inchikey": "CDUBTZSRLPGVRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H24N4O8/c45-35-27(17-15-25-33(35)39(51)21-9-3-1-7-19(21)37(25)49)43(55)47-29-13-5-11-23-31(29)41(53)24-12-6-14-30(32(24)42(23)54)48-44(56)28-18-16-26-34(36(28)46)40(52)22-10-4-2-8-20(22)38(26)50/h1-18H,45-46H2,(H,47,55)(H,48,56)", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2ccc1C(=O)Nc1cccc2c1C(=O)c1c(c(NC(=O)c3ccc4C(=O)c5c(cccc5)C(=O)c4c3N)ccc1)C2=O"}, {"compound_id": 3219097, "pref_name": "PREDNISOLONE VALERATE ACETATE", "inchikey": "DGYSDXLCLKPUBR-SLPNHVECSA-N", "inchi": "InChI=1S/C28H38O7/c1-5-6-7-24(33)35-28(23(32)16-34-17(2)29)13-11-21-20-9-8-18-14-19(30)10-12-26(18,3)25(20)22(31)15-27(21,28)4/h10,12,14,20-22,25,31H,5-9,11,13,15-16H2,1-4H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1", "smiles": "CCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)C"}, {"compound_id": 3262091, "pref_name": "SILVER DOCOSANOATE", "inchikey": "AQRYNYUOKMNDDV-UHFFFAOYSA-M", "smiles": "[Ag+].CCCCCCCCCCCCCCCCCCCCCC([O-])=O"}, {"compound_id": 3194626, "pref_name": "BAFILOMYCIN B1", "inchikey": "KFUFLYSBMNNJTF-WPIZZVNGNA-N", "inchi": "InChI=1/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12+,18-17+,24-13+,25-20+,34-21-/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42+,44+/s2", "smiles": "C[C@H]1C/C(=CC=C/[C@@H](C(OC(=O)/C(=C/C(=C[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C"}, {"compound_id": 3427892, "pref_name": "1-(2,6-DICHLORO-PHENYL)-5-(4-FLUORO-PHENYL)-2-OXO-1,2,3,4-TETRAHYDRO-QUINAZOLINE-7-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "NWKSHBUEWYUFRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15Cl2FN2O3/c1-30-21(28)13-9-15(12-5-7-14(25)8-6-12)16-11-26-22(29)27(19(16)10-13)20-17(23)3-2-4-18(20)24/h2-10H,11H2,1H3,(H,26,29)", "smiles": "COC(=O)c1cc2N(C(=O)NCc2c(c1)c3ccc(F)cc3)c4c(Cl)cccc4Cl"}, {"compound_id": 3220827, "pref_name": "DOTETRACONTAFLUOROICOSANE", "inchikey": "WSXNCJNDCDTRSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20F42/c21-1(22,3(25,26)5(29,30)7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(53,54)19(57,58)59)2(23,24)4(27,28)6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)18(55,56)20(60,61)62", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3238151, "pref_name": "3-(4-METHYLPENTYL)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "VJHUPOBBPQKVKU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-11(2)5-3-6-12-7-4-8-13(9-12)10-14/h7,10-11,13H,3-6,8-9H2,1-2H3", "smiles": "O=CC1CC(=CCC1)CCCC(C)C"}, {"compound_id": 3204668, "pref_name": "3-HYDROXYVALERIC ACID", "inchikey": "REKYPYSUBKSCAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)", "smiles": "CCC(CC(=O)O)O"}, {"compound_id": 2122876, "pref_name": "ACYCLOVIR SODIUM", "inchikey": "RMLUKZWYIKEASN-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H11N5O3.Na/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;/h3,14H,1-2,4H2,(H3,9,11,12,15);/q;+1/p-1", "smiles": "Nc1nc([O-])c2ncn(COCCO)c2n1.[Na+]"}, {"compound_id": 3239085, "pref_name": "N,N'-DIMETHYL-N-CYANOACETYLUREA", "inchikey": "DBEIAMRYPAJZHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O2/c1-8-6(11)9(2)5(10)3-4-7/h3H2,1-2H3,(H,8,11)", "smiles": "CNC(=O)N(C)C(=O)CC#N"}, {"compound_id": 3455908, "pref_name": "(S)-(+)-ETHYL 4-(2-BENZYLHEPTYLOXY)BENZOATE", "inchikey": "QPMHXSVXHQZZHR-FQEVSTJZSA-N", "inchi": "InChI=1S/C23H30O3/c1-3-5-7-12-20(17-19-10-8-6-9-11-19)18-26-22-15-13-21(14-16-22)23(24)25-4-2/h6,8-11,13-16,20H,3-5,7,12,17-18H2,1-2H3/t20-/m0/s1", "smiles": "CCCCC[C@H](COc1ccc(cc1)C(=O)OCC)Cc2ccccc2"}, {"compound_id": 2124459, "pref_name": "LEVALLORPHAN TARTRATE", "inchikey": "FWMLYVACGDQRFU-MBHUSPCXSA-N", "inchi": "InChI=1S/C19H25NO.C4H6O6/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19;5-1(3(7)8)2(6)4(9)10/h2,6-7,13,16,18,21H,1,3-5,8-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t16-,18+,19+;/m0./s1", "smiles": "C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3427521, "pref_name": "4-(4-METHOXYPHENYL)BUT-3-EN-2-ONE ", "inchikey": "WRRZKDVBPZBNJN-ONEGZZNKSA-N", "inchi": "InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+", "smiles": "COc1ccc(\\C=C\\C(=O)C)cc1"}, {"compound_id": 3200829, "pref_name": "1-(4-METHOXYPHENYL)-1-PENTENE-3-ONE", "inchikey": "SLDQOBRACOQXGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3/b7-4+", "smiles": "CCC(=O)/C=C/c1ccc(OC)cc1"}, {"compound_id": 3428841, "pref_name": "N-{4-[3-BUTYL-5-(METHOXYCARBONYL-PHENYL-METHYLSULFANYL)-[1,2,4]TRIAZOL-4-YLMETHYL]-PHENYL}-PHTHALAMIC ACID ", "inchikey": "KKHSURYKUWQMJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30N4O5S/c1-3-4-14-25-32-33-30(40-26(29(38)39-2)21-10-6-5-7-11-21)34(25)19-20-15-17-22(18-16-20)31-27(35)23-12-8-9-13-24(23)28(36)37/h5-13,15-18,26H,3-4,14,19H2,1-2H3,(H,31,35)(H,36,37)", "smiles": "CCCCc1nnc(SC(C(=O)OC)c2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3198375, "pref_name": "(E)-12-(1-ETHOXYETHOXY)DODEC-5-EN-3-YNE", "inchikey": "AFFLAKUHPBBSGC-CMDGGOBGSA-N", "inchi": "InChI=1/C16H28O2/c1-4-6-7-8-9-10-11-12-13-14-15-18-16(3)17-5-2/h8-9,16H,4-5,10-15H2,1-3H3", "smiles": "C(#CCC)C=CCCCCCCOC(OCC)C"}, {"compound_id": 3439776, "pref_name": "N'-(1-(4-NITROPHENYL)ETHYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "YIYQFCQYZDTSHC-LFIBNONCSA-N", "inchi": "InChI=1S/C15H17N5O4/c1-10-3-8-15(22)19(18-10)9-14(21)17-16-11(2)12-4-6-13(7-5-12)20(23)24/h4-7H,3,8-9H2,1-2H3,(H,17,21)/b16-11+", "smiles": "C\\C(=N/NC(=O)CN1N=C(C)CCC1=O)\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3231229, "pref_name": "(R)-[CYANO(PHENYL)METHYL]AMMONIUM HYDROGEN [R-(R*,R*)]-TARTRATE", "inchikey": "JTIHSSVKTWPPHI-QMMMGPOBSA-N", "inchi": "InChI=1S/C8H8N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,10H2/t8-/m0/s1", "smiles": "[NH3+][C@@H](C#N)c1ccccc1.O[C@H]([C@@H](O)C([O-])=O)C(O)=O"}, {"compound_id": 3428044, "pref_name": "1-(5-BROMOPYRIDIN-2-YL)-3-PHENETHYLTHIOUREA ", "inchikey": "FKDHVFZSRUETTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19)", "smiles": "Brc1ccc(NC(=S)NCCc2ccccc2)nc1"}, {"compound_id": 3223209, "pref_name": "PENTAFLUORONITROSOBENZENE", "inchikey": "OJBLDDIHYSPHIV-UHFFFAOYSA-N", "inchi": "InChI=1/C6F5NO/c7-1-2(8)4(10)6(12-13)5(11)3(1)9", "smiles": "O=NC=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3428243, "pref_name": "THIOSALICYLIC ACID", "inchikey": "NBOMNTLFRHMDEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)", "smiles": "OC(=O)c1ccccc1S"}, {"compound_id": 3210764, "pref_name": "IRON(2+) SODIUM 2,2',2'',2'''-(ETHANE-1,2-DIYLDINITRILO)TETRAACETATE (1/2/1)", "inchikey": "SMZGWLOIMKISPD-UHFFFAOYSA-J", "inchi": "InChI=1S/C10H16N2O8.Fe.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+2;2*+1/p-4", "smiles": "[Na+].[Na+].[Fe++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O"}, {"compound_id": 3256228, "pref_name": "1-(CYANOACETYL)PYRROLIDINE", "inchikey": "VEUDVNNBYYRZBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O/c8-4-3-7(10)9-5-1-2-6-9/h1-3,5-6H2", "smiles": "O=C(CC#N)N1CCCC1"}, {"compound_id": 3259515, "pref_name": "CEFALORAM", "inchikey": "GOFCPYKUMJBHBH-RHSMWYFYSA-N", "inchi": "InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17-/m1/s1", "smiles": "CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3ccccc3)SC1)C(=O)O"}, {"compound_id": 3239632, "pref_name": "DISULFIDE, BIS(3-NITROPHENYL)", "inchikey": "ODOFDWDUSSFUMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H", "smiles": "[O-][N+](=O)c1cc(SSc2cc(ccc2)[N+](=O)[O-])ccc1"}, {"compound_id": 3435718, "pref_name": "2-(1-(2,5-DIHYDROXYPHENYL)-3-(2-HYDROXYPHENYL)ALLYLIDENE)-N-(4-FLUOROPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "AYBMOAJCIGWXKH-MWUNSWTLSA-N", "inchi": "InChI=1S/C22H18FN3O4/c23-15-6-8-16(9-7-15)24-22(30)26-25-19(18-13-17(27)10-12-21(18)29)11-5-14-3-1-2-4-20(14)28/h1-13,27-29H,(H2,24,26,30)/b11-5+,25-19+", "smiles": "Oc1ccc(O)c(c1)\\C(=N\\NC(=O)Nc2ccc(F)cc2)\\C=C\\c3ccccc3O"}, {"compound_id": 3235154, "pref_name": "ASPOXICILLIN", "inchikey": "BHELIUBJHYAEDK-OAIUPTLZSA-N", "inchi": "InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)NC(=O)[C@@H](CC(=O)NC)N)C(=O)O)C"}, {"compound_id": 3434679, "pref_name": "1-(3-ACETYLOXY-4,4,4-TRIFLUORO-2-BUTENYL)-2-NITROIMINOIMIDAZOLIDINE", "inchikey": "MOIAZSNZAKVKNP-UQCOIBPSSA-N", "inchi": "InChI=1S/C9H11F3N4O4/c1-6(17)20-7(9(10,11)12)2-4-15-5-3-13-8(15)14-16(18)19/h2H,3-5H2,1H3,(H,13,14)/b7-2-", "smiles": "CC(=O)O\\C(=C/CN1CCN/C/1=N\\[N+](=O)[O-])\\C(F)(F)F"}, {"compound_id": 3236483, "pref_name": "TETRASODIUM 2-[2,7-BIS[[BIS(CARBOXYLATOMETHYL)AMINO]METHYL]-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL]BENZOATE", "inchikey": "WCODCQAZATVMQI-UHFFFAOYSA-I", "inchi": "InChI=1/C30H26N2O13.4Na/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)29(17-3-1-2-4-18(17)30(43)44)20-6-16(22(34)8-24(20)45-23)10-32(13-27(39)40)14-28(41)42;;;;/h1-8,33H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44);;;;/q;4*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C=1C=CC=CC1C2=C3C=C(C(=O)C=C3OC=4C=C(O)C(=CC42)CN(CC(=O)[O-])CC(=O)[O-])CN(CC(=O)[O-])CC(=O)[O-]"}, {"compound_id": 3455706, "pref_name": "(E)-2-(2-((6-BROMOPYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "YGBPPMLKNCWLNE-HMMYKYKNSA-N", "inchi": "InChI=1S/C16H16BrN3O3/c1-18-16(21)15(20-22-2)12-7-4-3-6-11(12)10-23-14-9-5-8-13(17)19-14/h3-9H,10H2,1-2H3,(H,18,21)/b20-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(Br)n2"}, {"compound_id": 3443333, "pref_name": "1-[6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(2-NITROPHENYL)THIOUREA", "inchikey": "RKNOUSWWORCAQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N5O6S/c28-9-8-26-11-14(20(30)13-10-17(29)18-12(19(13)26)4-3-7-23-18)21(31)25-22(34)24-15-5-1-2-6-16(15)27(32)33/h1-7,10-11,28-29H,8-9H2,(H2,24,25,31,34)", "smiles": "OCCN1C=C(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])C(=O)c3cc(O)c4ncccc4c13"}, {"compound_id": 3202035, "pref_name": "BENZENE, 2-ETHYL-1,3,5-TRINITRO-", "inchikey": "VDKWJWFQFPWXFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O6/c1-2-6-7(10(14)15)3-5(9(12)13)4-8(6)11(16)17/h3-4H,2H2,1H3", "smiles": "CCc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3427049, "pref_name": "SQUAMOCIN", "inchikey": "DAEFUOXKPZLQMM-AUDZWCKFSA-N", "inchi": "InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1", "smiles": "CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O"}, {"compound_id": 3238349, "pref_name": "2-METHOXY-6-METHYLPYRAZINE", "inchikey": "MYDVJLOKNIAHPH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3", "smiles": "N=1C=C(N=C(C1)C)OC"}, {"compound_id": 3228689, "pref_name": "1-(4,5-DIHYDROOXAZOL-2-YL)ACETONE", "inchikey": "MZKKDCLSTQPJPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO2/c1-5(8)4-6-7-2-3-9-6/h2-4H2,1H3", "smiles": "CC(=O)CC1=NCCO1"}, {"compound_id": 3434804, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL FURAN-2-CARBOXYLATE", "inchikey": "NZSSWUSAYRVNGH-ACWOFJMJSA-N", "inchi": "InChI=1S/C19H18O6/c1-11-13(24-17(20)14-4-3-8-23-14)5-7-19(2)15(11)18(21)25-16(19)12-6-9-22-10-12/h3-4,6,8-10,13,16H,5,7H2,1-2H3/t13-,16+,19-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)c4occc4"}, {"compound_id": 2321366, "pref_name": "MEBHYDROLIN", "inchikey": "FQQIIPAOSKSOJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3", "smiles": "CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1"}, {"compound_id": 3231438, "pref_name": "3-(BICYCLO[2.2.1]HEPT-5-EN-2-YL)METHACRYLALDEHYDE", "inchikey": "CVCVVXNCGPBRSF-YWEYNIOJSA-N", "inchi": "InChI=1/C11H14O/c1-8(7-12)4-11-6-9-2-3-10(11)5-9/h2-4,7,9-11H,5-6H2,1H3", "smiles": 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"InChI=1S/C12H16O2/c1-3-9-13-11-5-7-12(8-6-11)14-10-4-2/h3,5-8H,1,4,9-10H2,2H3", "smiles": "CCCOc1ccc(OCC=C)cc1"}, {"compound_id": 2321842, "pref_name": "PADIMATE O", "inchikey": "WYWZRNAHINYAEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1"}, {"compound_id": 2318594, "pref_name": "ALUMINUM SULFATE", "inchikey": "BUACSMWVFUNQET-UHFFFAOYSA-H", "inchi": "InChI=1S/2Al.3H2O4S.H2O/c;;3*1-5(2,3)4;/h;;3*(H2,1,2,3,4);1H2/q2*+3;;;;/p-6", "smiles": "O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3]"}, {"compound_id": 3427228, "pref_name": "3-[(BIS-PHOSPHONO-METHYL)-AMINO]-PYRIDINIUM ", "inchikey": "IFOAJHQSAXHBDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O6P2/c9-15(10,11)6(16(12,13)14)8-5-2-1-3-7-4-5/h1-4,6,8H,(H2,9,10,11)(H2,12,13,14)", "smiles": "OP(=O)(O)C(Nc1cccnc1)P(=O)(O)O"}, {"compound_id": 3229197, "pref_name": "N-GLYCYL-DL-TRYPTOPHAN", "inchikey": 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"InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)40(53)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-42(32(4)25-36-19-21-39(52)43(26-36)61-8)28-41(54)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-40,42-43,45-46,52-53,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11-,30-16+,34-24-/t29-,31-,32-,33-,35-,36+,37+,38+,39-,40+,42+,43-,45-,46+,50-/m1/s1", "smiles": "C[C@@H]1/C=CC=CC=C(/C)[C@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)(O)O2)O"}, {"compound_id": 3446515, "pref_name": "SIMMONDSIN", "inchikey": "KURSRHBVYUACKS-JICLZLQHSA-N", "inchi": "InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10+,11+,12+,13-,14+,15+,16+/m1/s1", "smiles": "CO[C@H]1C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)\\C(=C/C#N)\\[C@H](O)[C@H]1OC"}, {"compound_id": 3219744, "pref_name": "1,6-NAPHTHALENEDISULFONIC ACID, 8-AMINO-", "inchikey": "YDEOXZHCPCPPJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO6S2/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)", "smiles": "Nc1c2c(cccc2S(=O)(=O)O)cc(c1)S(=O)(=O)O"}, {"compound_id": 3457585, "pref_name": "2-{4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}-N'-(4-OXO-3-PHENYL-1,3-THIAZOLIDIN-2-YLIDENE)ACETOHYDRAZIDE", "inchikey": "IFOUNUARLVOGNF-NMWGTECJSA-N", "inchi": "InChI=1S/C20H22N8O3S/c1-15-24-27(20(31)26(15)10-5-9-25-11-8-21-14-25)12-17(29)22-23-19-28(18(30)13-32-19)16-6-3-2-4-7-16/h2-4,6-8,11,14H,5,9-10,12-13H2,1H3,(H,22,29)/b23-19-", "smiles": "CC1=NN(CC(=O)N\\N=C\\2/SCC(=O)N2c3ccccc3)C(=O)N1CCCn4ccnc4"}, {"compound_id": 3234755, "pref_name": "ISOOCTYL 2-PHENOXYETHYL TEREPHTHALATE", "inchikey": "OCSJGBJBLWZYQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30O5/c1-19(2)9-5-4-8-16-28-23(25)20-12-14-21(15-13-20)24(26)29-18-17-27-22-10-6-3-7-11-22/h3,6-7,10-15,19H,4-5,8-9,16-18H2,1-2H3", "smiles": "CC(C)CCCCCOC(=O)c1ccc(cc1)C(=O)OCCOc1ccccc1"}, {"compound_id": 3240371, "pref_name": "MALEAMIC ACID", "inchikey": "FSQQTNAZHBEJLS-UPHRSURJSA-N", "inchi": "InChI=1/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)", "smiles": "O=C(O)C=CC(=O)N"}, {"compound_id": 3451235, "pref_name": "3-[2-(3-METHOXYPHENYLAMINO)ETHYLAMINO]-2-PHENYL-QUINAZOLIN-4(3H)-ONE", "inchikey": "JGMPBALXOYPFMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4O2/c1-29-19-11-7-10-18(16-19)24-14-15-25-27-22(17-8-3-2-4-9-17)26-21-13-6-5-12-20(21)23(27)28/h2-13,16,24-25H,14-15H2,1H3", "smiles": "COc1cccc(NCCNN2C(=O)c3ccccc3N=C2c4ccccc4)c1"}, {"compound_id": 3204956, "pref_name": "4-(CIS-4-MENTHAN-8-YLOXY)BENZANILIDE", "inchikey": "GNSJLHJUKJLCHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25)", "smiles": "CC1CCC(CC1)C(C)(C)Oc2ccc(NC(=O)c3ccccc3)cc2"}, {"compound_id": 3453484, "pref_name": "METHYL 2-(2-((3-(3,4-DIMETHYLPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "AZNQMXBMSUJUKJ-RCCKNPSSSA-N", "inchi": "InChI=1S/C24H26N2O4/c1-16-10-11-18(12-17(16)2)22-13-23(26(3)25-22)30-14-19-8-6-7-9-20(19)21(15-28-4)24(27)29-5/h6-13,15H,14H2,1-5H3/b21-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(C)c(C)c3"}, {"compound_id": 3256752, "pref_name": "4-HYDROXY-7-TRIFLUOROMETHYLQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "BIRIVPOTERXIOW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H6F3NO3/c12-11(13,14)5-1-2-6-8(3-5)15-4-7(9(6)16)10(17)18/h1-4H,(H,15,16)(H,17,18)", "smiles": "O=C(O)C1=CN=C2C=C(C=CC2=C1O)C(F)(F)F"}, {"compound_id": 3244920, "pref_name": "CARD-20(22)-ENOLIDE, 3-[(6-DEOXY-4-O-\u0392-D-GLUCOPYRANOSYL-\u0391-L-MANNOPYRANOSYL)OXY]-14-HYDROXY-, (3\u0392,5\u0392)- (EVOBIOSIDE)", "inchikey": "OQZGLOBKVNEEPK-INRWAQKZSA-N", "inchi": "InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,35-/m0/s1", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O"}, {"compound_id": 3447266, "pref_name": "(6AS,7S,8R,10'S)-7-(2-(FURAN-3-YL)ETHYL)-7,8-DIMETHYL-6,6A,7,8,9,10-HEXAHYDRO-1H-NAPHTHO[1-C]FURAN-3(5H)-ONE", "inchikey": "GYQICJPGOHABHH-PEFDPPPMSA-N", "inchi": "InChI=1S/C20H26O3/c1-14-6-10-20-13-23-18(21)16(20)4-3-5-17(20)19(14,2)9-7-15-8-11-22-12-15/h4,8,11-12,14,17H,3,5-7,9-10,13H2,1-2H3/t14-,17+,19+,20-/m1/s1", "smiles": "C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@H]3[C@@]1(C)CCc4cocc4"}, {"compound_id": 3219821, "pref_name": "POTASSIUM 2-ETHYL-N-PHENYLHEXANAMIDATE", "inchikey": "ODOHCTRASGIVSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO/c1-3-5-9-12(4-2)14(16)15-13-10-7-6-8-11-13/h6-8,10-12H,3-5,9H2,1-2H3,(H,15,16)", "smiles": "[K+].CCCCC(CC)C(=O)Nc1ccccc1"}, {"compound_id": 3229324, "pref_name": "TOLBOXANE", "inchikey": "WOZGAFMPOSBQCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21BO2/c1-4-9-14(3)10-16-15(17-11-14)13-7-5-12(2)6-8-13/h5-8H,4,9-11H2,1-3H3", "smiles": "CCCC1(C)COB(OC1)c2ccc(C)cc2"}, {"compound_id": 3213868, "pref_name": "1-METHYLPIPERIDINE-4-METHYLAMINE", "inchikey": "AGTPSAZJSOQXHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2/c1-9-4-2-7(6-8)3-5-9/h7H,2-6,8H2,1H3", "smiles": "CN1CCC(CN)CC1"}, {"compound_id": 3427245, "pref_name": "TYROSOL", "inchikey": "YCCILVSKPBXVIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2", "smiles": "OCCc1ccc(O)cc1"}, {"compound_id": 3236114, "pref_name": "(1R,2S,5R)-N-CYCLOPROPYL-5-METHYL-2-ISOPROPYL CYCLOHEXANECARBOXAMIDE", "inchikey": "TYANUEJCOOHPGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25NO/c1-9(2)12-7-4-10(3)8-13(12)14(16)15-11-5-6-11/h9-13H,4-8H2,1-3H3,(H,15,16)", "smiles": "CC1CCC(C(C1)C(=O)NC2CC2)C(C)C"}, {"compound_id": 3262061, "pref_name": "DL-CARVONE", "inchikey": "ULDHMXUKGWMISQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3", "smiles": "CC(=C)C1CC=C(C)C(=O)C1"}, {"compound_id": 3436543, "pref_name": "1-(4-METHYLPHENYL)-2-(4-(METHYLSULFONYL)PHENYL)-4,5,6,7-TETRAHYDRO-1H-BENZO[D]IMIDAZOLE", "inchikey": "LJZJTKSTSCITFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O2S/c1-15-7-11-17(12-8-15)23-20-6-4-3-5-19(20)22-21(23)16-9-13-18(14-10-16)26(2,24)25/h7-14H,3-6H2,1-2H3", "smiles": "Cc1ccc(cc1)n2c3CCCCc3nc2c4ccc(cc4)S(=O)(=O)C"}, {"compound_id": 3259597, "pref_name": "9-[2-(ETHOXYCARBONYL)PHENYL]-3,6-BIS(ETHYLAMINO)-2,7-DIMETHYLXANTHYLIUM CHLORIDE", "inchikey": "XFKVYXCRNATCOO-UHFFFAOYSA-M", "inchi": "InChI=1/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(c4ccccc4C(=O)OCC)c2cc1C"}, {"compound_id": 3212735, "pref_name": "2,4-IMIDAZOLIDINEDIONE, 5-ETHYL-5-PHENYL-", "inchikey": "UDTWZFJEMMUFLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)", "smiles": "CCC1(C(=O)NC(=O)N1)C2=CC=CC=C2"}, {"compound_id": 3224396, "pref_name": "DISODIUM 7-[(AMINOCARBONYL)AMINO]-4-HYDROXY-3-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "UCIAVFMGTWNMHG-UHFFFAOYSA-L", "inchi": "InChI=1/C23H18N6O8S2.2Na/c24-23(31)25-17-7-10-19-13(11-17)12-20(39(35,36)37)21(22(19)30)29-28-15-3-1-14(2-4-15)26-27-16-5-8-18(9-6-16)38(32,33)34;;/h1-12,30H,(H3,24,25,31)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(N)NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])C=C3)C2O)S(=O)(=O)[O-]"}, {"compound_id": 3219833, "pref_name": "BENZENAMINE, 4-ETHOXY-N-PHENYL-", "inchikey": "SEKMXHXGKOKENQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO/c1-2-16-14-10-8-13(9-11-14)15-12-6-4-3-5-7-12/h3-11,15H,2H2,1H3", "smiles": "CCOc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3201166, "pref_name": "2-MERCAPTOPTERIDIN-4-OL", "inchikey": "VSPCYUNOZPCHLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N4OS/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)", "smiles": "O=c1[nH]c(=S)[nH]c2nccnc12"}, {"compound_id": 3444116, "pref_name": "2-((4-(1-((4-CHLOROBENZYLIDENE)HYDRAZONO)ETHYL)PHENYL)CARBAMOYL)BENZOIC ACID", "inchikey": "YEFRDXMXXFKWFY-GTJUSSHHSA-N", "inchi": "InChI=1S/C23H18ClN3O3/c1-15(27-25-14-16-6-10-18(24)11-7-16)17-8-12-19(13-9-17)26-22(28)20-4-2-3-5-21(20)23(29)30/h2-14H,1H3,(H,26,28)(H,29,30)/b25-14+,27-15+", "smiles": "C\\C(=N/N=C/c1ccc(Cl)cc1)\\c2ccc(NC(=O)c3ccccc3C(=O)O)cc2"}, {"compound_id": 3237139, "pref_name": "2-(DIFLUOROMETHOXY)-2,2-DIFLUOROACETYL FLUORIDE", "inchikey": "TVUMCYGRGFDDJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HF5O2/c4-1(9)3(7,8)10-2(5)6/h2H", "smiles": "C(=O)(C(F)(F)OC(F)F)F"}, {"compound_id": 3450495, "pref_name": "4,10-DIFLUORO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "NSGAUMQISHNMSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F2N2/c16-12-5-1-3-10-7-18-9-19(14(10)12)8-11-4-2-6-13(17)15(11)18/h1-6H,7-9H2", "smiles": "Fc1cccc2CN3CN(Cc4cccc(F)c34)c12"}, {"compound_id": 3227889, "pref_name": "VINYLCYCLOPENTANE", "inchikey": "BEFDCLMNVWHSGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12/c1-2-7-5-3-4-6-7/h2,7H,1,3-6H2", "smiles": "C=CC1CCCC1"}, {"compound_id": 3431808, "pref_name": "HYDROCHLORIC ACID", "inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N", "inchi": "InChI=1S/ClH/h1H", "smiles": "Cl"}, {"compound_id": 3239896, "pref_name": "SODIUM ANTIMONATE", "inchikey": "PTFQBEZVSZWZSG-UHFFFAOYSA-N", "inchi": "InChI=1S/Na.3O.Sb/q+1;;;;-1", "smiles": "[Na+].O=[Sb-](=O)=O"}, {"compound_id": 3214004, "pref_name": "1-PROPENE-1,1,3,3-TETRACARBONITRILE", "inchikey": "KPQNHJKRZKOLGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2N4/c8-2-6(3-9)1-7(4-10)5-11/h1,6H", "smiles": "N#CC(C=C(C#N)C#N)C#N"}, {"compound_id": 3215550, "pref_name": "1,4-CYCLOHEXADIENE-1,2-DICARBONITRILE, 3,6-DIOXO-", "inchikey": "DNXUGBMARDFRGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2H", "smiles": "O=C1C=CC(=O)C(=C1C#N)C#N"}, {"compound_id": 3432495, "pref_name": "AJUGATAKASIN A", "inchikey": "BGAZAIQJEALJJF-NFWHYXGOSA-N", "inchi": "InChI=1S/C34H46O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9-10,14,21,25-27,29H,11-13,15-18H2,1-8H3/b19-9+,20-10+/t21-,25-,26+,27+,29-,32+,33+,34-/m1/s1", "smiles": "C\\C=C(/C)\\C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@@H]1[C@@H](CC[C@]23CO3)OC(=O)\\C(=C\\C)\\C)C4=CC(=O)OC4"}, {"compound_id": 3431864, "pref_name": "N'-((5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-2-(4-CHLOROPHENYL)ACETOHYDRAZIDE ", "inchikey": "CCHHQUGPGGBCQA-WSDLNYQXSA-N", "inchi": "InChI=1S/C19H16Cl2N4O/c1-13-17(19(21)25(24-13)16-5-3-2-4-6-16)12-22-23-18(26)11-14-7-9-15(20)10-8-14/h2-10,12H,11H2,1H3,(H,23,26)/b22-12+", "smiles": "Cc1nn(c(Cl)c1\\C=N\\NC(=O)Cc2ccc(Cl)cc2)c3ccccc3"}, {"compound_id": 3222939, "pref_name": "4-AMINO-2-METHYLPYRIMIDINE-5-CARBONITRILE", "inchikey": "YBPNIILOUYAGIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)", "smiles": "Cc1ncc(C#N)c(N)n1"}, {"compound_id": 3213555, "pref_name": "ISOOCTANE, 1,1-DIETHOXY-", "inchikey": "UGEOLDGWHXDZBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O2/c1-5-13-12(14-6-2)10-8-7-9-11(3)4/h11-12H,5-10H2,1-4H3", "smiles": "CCOC(CCCCC(C)C)OCC"}, {"compound_id": 3245461, "pref_name": "TRIDODECYL PHOSPHITE", "inchikey": "IVIIAEVMQHEPAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H75O3P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40(38-35-32-29-26-23-20-17-14-11-8-5-2)39-36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3", "smiles": "CCCCCCCCCCCCOP(OCCCCCCCCCCCC)OCCCCCCCCCCCC"}, {"compound_id": 3220210, "pref_name": "L-SACCHAROPINE", "inchikey": "ZDGJAHTZVHVLOT-YUMQZZPRSA-N", "inchi": "InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1", "smiles": "O=C(O)C(N)CCCCNC(C(=O)O)CCC(=O)O"}, {"compound_id": 3245252, "pref_name": "METHYL(1-METHYLPROPYL)NAPHTHALENE", "inchikey": "KOXSKIJEWSIZFD-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18/c1-4-11(2)14-10-9-13-7-5-6-8-15(13)12(14)3/h5-11H,4H2,1-3H3", "smiles": "C=1C=CC2=C(C1)C=CC(=C2C)C(C)CC"}, {"compound_id": 3429286, "pref_name": "Z-5-(3,4-DICHLOROBENZYLIDENE)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE ", "inchikey": "JHOKDMLFGOIBRC-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H10Cl2N2O3S3/c17-12-7-6-10(8-13(12)18)9-14-15(21)20(16(24)25-14)19-26(22,23)11-4-2-1-3-5-11/h1-9,19H/b14-9-", "smiles": "Clc1ccc(\\C=C\\2/SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1Cl"}, {"compound_id": 3239178, "pref_name": "5-[(4-CHLOROPHENYL)AZO]-6-HYDROXY-2-(3-METHOXYPROPYL)-1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "ABVXLHURFQNCLR-UHFFFAOYSA-N", "inchi": "InChI=1/C22H18ClN3O4/c1-30-11-3-10-26-21(28)16-5-2-4-15-19(16)17(22(26)29)12-18(20(15)27)25-24-14-8-6-13(23)7-9-14/h2,4-9,12,27H,3,10-11H2,1H3", "smiles": "O=C1C2=CC=CC=3C(O)=C(N=NC4=CC=C(Cl)C=C4)C=C(C(=O)N1CCCOC)C23"}, {"compound_id": 3427517, "pref_name": "1-[6-(1H-IMIDAZOL-4-YL)-HEXYL]-3-PHENYL-THIOUREA ", "inchikey": "JSVDEFDPIVNHNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4S/c21-16(20-14-8-5-3-6-9-14)18-11-7-2-1-4-10-15-12-17-13-19-15/h3,5-6,8-9,12-13H,1-2,4,7,10-11H2,(H,17,19)(H2,18,20,21)", "smiles": "S=C(NCCCCCCc1c[nH]cn1)Nc2ccccc2"}, {"compound_id": 3451012, "pref_name": "(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,11,13,14-PENTAHYDROXY-9-METHOXY-3,7,10-TRIMETHYL-11-(PROPAN-2-YL)-15-OXAPENTACYCLO[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]PENTADECAN-12-YL 1-METHYL-1H-PYRROLE-2-CARBOXYLATE", "inchikey": "RDLYILQWTZZESH-FTCDRTELSA-N", "inchi": "InChI=1S/C27H39NO9/c1-14(2)24(32)19(36-18(30)16-9-8-12-28(16)6)25(33)20(4)13-23(35-7)21(24,5)27(25,34)26(37-23)17(29)15(3)10-11-22(20,26)31/h8-9,12,14-15,17,19,29,31-34H,10-11,13H2,1-7H3/t15-,17+,19+,20-,21-,22-,23-,24+,25+,26+,27+/m0/s1", "smiles": "CO[C@@]12C[C@@]3(C)[C@@]4(O)CC[C@H](C)[C@@H](O)[C@]4(O1)[C@@]5(O)[C@]2(C)[C@@](O)(C(C)C)[C@@H](OC(=O)c6cccn6C)[C@@]35O"}, {"compound_id": 3239397, "pref_name": "2,\u200b4-\u200bHEXADIEN-\u200b1-\u200bOL", "inchikey": "MEIRRNXMZYDVDW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3", "smiles": "CC=CC=CCO"}, {"compound_id": 3460647, "pref_name": "3-(NAPHTHALEN-1-YL)-1H-ISOCHROMENE-1-THIONE", "inchikey": "WNKFKEOOIZEXNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12OS/c21-19-16-10-4-2-7-14(16)12-18(20-19)17-11-5-8-13-6-1-3-9-15(13)17/h1-12H", "smiles": "S=C1OC(=Cc2ccccc12)c3cccc4ccccc34"}, {"compound_id": 3216022, "pref_name": "2-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "OLKQIWCQICCYQS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)", "smiles": "O=C(N)CC1=CC=C(OC)C=C1"}, {"compound_id": 3429736, "pref_name": "ACETOSIDE", "inchikey": "FBSKJMQYURKNSU-QYBPYJDPSA-N", "inchi": "InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20-,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1", "smiles": "C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\\C=C\\c4ccc(O)c(O)c4)[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3236864, "pref_name": "(S)-[[2-(HYDROXYPHENYL)-1-METHYL]ETHYL]AMMONIUM [R-(R*,R*)]-TARTRATE", "inchikey": "QWGDENNPWXKGPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6,11H,3,5,7,10H2", "smiles": "NCCCc1ccccc1O.O[C@@H]([C@H](O)C(O)=O)C(O)=O"}, {"compound_id": 3243042, "pref_name": "6,7-DIISOPROPYLPTERIDINE-2,4-DIAMINE PHOSPHATE", "inchikey": "YNQBQYASRYRNRY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N6.H3O4P/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11;1-5(2,3)4/h5-6H,1-4H3,(H4,13,14,16,17,18);(H3,1,2,3,4)", "smiles": "O=P(O)(O)O.N=1C(=NC(N)=C2N=C(C(=NC12)C(C)C)C(C)C)N"}, {"compound_id": 3224490, "pref_name": "CARBONIC ACID, 2-HYDROXYPROPYL 5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL ESTER", "inchikey": "FLYJSXDJKBHQAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15/h9-13,15H,5-8H2,1-4H3", "smiles": "CC(O)COC(=O)OC1CC(C)CCC1C(C)C"}, {"compound_id": 3430909, "pref_name": "3-(DODECYLSULFONYL)-1,1,1-TRIFLUOROPROPANE-2,2-DIOL", "inchikey": "PRMXHUVVMHMYJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H29F3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-23(21,22)13-14(19,20)15(16,17)18/h19-20H,2-13H2,1H3", "smiles": "CCCCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F"}, {"compound_id": 3232260, "pref_name": "ACETAMIDE, N-[4-[(DIMETHYLAMINO)SULFONYL]PHENYL]-", "inchikey": "ZABKTFBXRPVLAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O3S/c1-8(13)11-9-4-6-10(7-5-9)16(14,15)12(2)3/h4-7H,1-3H3,(H,11,13)", "smiles": "CN(C)S(=O)(=O)c1ccc(NC(=O)C)cc1"}, {"compound_id": 2126351, "pref_name": "CTS-1027", "inchikey": "ROSNVSQTEGHUKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)", "smiles": "O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1"}, {"compound_id": 3242539, "pref_name": "MADLONGISIDE B", "inchikey": "RRAYNNCQLLWTEX-WAHOYXJUSA-N", "inchi": "InChI=1S/C41H64O15/c1-36(2)9-11-41(35(52)56-33-29(50)26(47)23(46)17-53-33)12-10-39(5)19(20(41)13-36)7-8-25-37(3)14-22(45)32(38(4,18-43)31(37)21(44)15-40(25,39)6)55-34-30(51)28(49)27(48)24(16-42)54-34/h7,20-21,23-34,42-44,46-51H,8-18H2,1-6H3/t20-,21+,23-,24+,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,37+,38-,39+,40+,41-/m0/s1", "smiles": "C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(CC(=O)[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O"}, {"compound_id": 3460612, "pref_name": "4-(4-(3-(3,4-DIFLUOROPHENYL)THIOUREIDO)PHENYLTHIO)-N-ETHYLPICOLINAMIDE", "inchikey": "ZTNHOMBGXWZXAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18F2N4OS2/c1-2-24-20(28)19-12-16(9-10-25-19)30-15-6-3-13(4-7-15)26-21(29)27-14-5-8-17(22)18(23)11-14/h3-12H,2H2,1H3,(H,24,28)(H2,26,27,29)", "smiles": "CCNC(=O)c1cc(Sc2ccc(NC(=S)Nc3ccc(F)c(F)c3)cc2)ccn1"}, {"compound_id": 3426596, "pref_name": "5-(2-(DIETHYLAMINO)ETHYLAMINO)-9-HYDROXY-6H-IMIDAZO[4,5,1-DE]ACRIDIN-6-ONE ", "inchikey": "IEJCLHFHWXREPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O2/c1-3-23(4-2)10-9-21-15-7-8-16-19-18(15)20(26)14-6-5-13(25)11-17(14)24(19)12-22-16/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3", "smiles": "CCN(CC)CCNc1ccc2ncn3c4cc(O)ccc4C(=O)c1c23"}, {"compound_id": 3459732, "pref_name": "3,3'-(1,4-PHENYLENEBIS(METHYLENE))BIS(1-ETHYLBENZIMIDAZOLIUM)DICHLORIDE", "inchikey": "ICFXBKNBFSPHBL-UHFFFAOYSA-L", "inchi": "InChI=1S/C26H28N4.2ClH/c1-3-27-19-29(25-11-7-5-9-23(25)27)17-21-13-15-22(16-14-21)18-30-20-28(4-2)24-10-6-8-12-26(24)30;;/h5-16,19-20H,3-4,17-18H2,1-2H3;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].CCn1c[n+](Cc2ccc(C[n+]3cn(CC)c4ccccc34)cc2)c5ccccc15"}, {"compound_id": 3433019, "pref_name": "(1R,8S)-5-(4-CHLORO-BENZYL)-7-NITRO-11-OXA-2,5-DIAZA-TRICYCLO[6.2.1.0(2,6)]UNDEC-6-ENE", "inchikey": "QCSJDGKVIIDILQ-QWHCGFSZSA-N", "inchi": "InChI=1S/C15H16ClN3O3/c16-11-3-1-10(2-4-11)9-17-7-8-18-13-6-5-12(22-13)14(15(17)18)19(20)21/h1-4,12-13H,5-9H2/t12-,13+/m0/s1", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)cc3)CCN2[C@H]4CC[C@@H]1O4"}, {"compound_id": 3445049, "pref_name": "5-(((4-BROMOPHENETHYL)(PERFLUOROBENZYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "UZKXGPOCXZYING-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19BrF5NO2/c1-32-18-7-4-14(10-17(18)31)11-30(9-8-13-2-5-15(24)6-3-13)12-16-19(25)21(27)23(29)22(28)20(16)26/h2-7,10,31H,8-9,11-12H2,1H3", "smiles": "COc1ccc(CN(CCc2ccc(Br)cc2)Cc3c(F)c(F)c(F)c(F)c3F)cc1O"}, {"compound_id": 3239827, "pref_name": "BUTYL 2,3-DIHYDROXYPROPYL SEBACATE", "inchikey": "OFEWUYLHIHVRFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H32O6/c1-2-3-12-22-16(20)10-8-6-4-5-7-9-11-17(21)23-14-15(19)13-18/h15,18-19H,2-14H2,1H3", "smiles": "O=C(OCCCC)CCCCCCCCC(=O)OCC(O)CO"}, {"compound_id": 3204716, "pref_name": "SUCCINYLSULFACETAMIDE", "inchikey": "KFTWTNRNXVBUCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O6S/c1-8(15)14-21(19,20)10-4-2-9(3-5-10)13-11(16)6-7-12(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,14,15)(H,17,18)", "smiles": "CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1"}, {"compound_id": 3223560, "pref_name": "2-BENZYL-4-METHYL-1,3-DIOXOLANE", "inchikey": "HVTGPXYNYDWJHK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-9-8-12-11(13-9)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3", "smiles": "O1CC(OC1CC=2C=CC=CC2)C"}, {"compound_id": 3255736, "pref_name": "2-[[2-HYDROXY-5-[(METHYLAMINO)SULPHONYL]PHENYL]AZO]-3-OXO-N-PHENYLBUTYRAMIDE", "inchikey": "JDADFXDXAQJCDH-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18N4O5S/c1-11(22)16(17(24)19-12-6-4-3-5-7-12)21-20-14-10-13(8-9-15(14)23)27(25,26)18-2/h3-10,16,18,23H,1-2H3,(H,19,24)", "smiles": "O=C(NC=1C=CC=CC1)C(N=NC2=CC(=CC=C2O)S(=O)(=O)NC)C(=O)C"}, {"compound_id": 3257512, "pref_name": "3,6,10-TRIMETHYLUNDECA-3,9-DIEN-2-ONE", "inchikey": "FJHNHGPWIXCZGA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-11(2)7-6-8-12(3)9-10-13(4)14(5)15/h7,10,12H,6,8-9H2,1-5H3", "smiles": "O=C(C(=CCC(C)CCC=C(C)C)C)C"}, {"compound_id": 3198964, "pref_name": "N-ETHYL-N'-NITRO-N-NITROSOGUANIDINE", "inchikey": "ZGONASGBWOJHDD-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7N5O3/c1-2-7(6-9)3(4)5-8(10)11/h2H2,1H3,(H2,4,5)", "smiles": "O=NN(C(=N)N[N+](=O)[O-])CC"}, {"compound_id": 3426823, "pref_name": "KOKUSAGININE", "inchikey": "JBRXRVFXQIKPEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3", "smiles": "COc1cc2nc3occc3c(OC)c2cc1OC"}, {"compound_id": 3197227, "pref_name": "ACETONE HYDRAZONE", "inchikey": "JIQXKYSNGXUDJU-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8N2/c1-3(2)5-4/h4H2,1-2H3", "smiles": "N(N)=C(C)C"}, {"compound_id": 3201525, "pref_name": "6,10-DIMETHYLUNDECAN-2-OL", "inchikey": "GNJORAZPXCKMSY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-14H,5-10H2,1-4H3", "smiles": "OC(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3453862, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-(((TETRAHYDROFURAN-2-YL)METHOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "IFLGJNBNSNLQSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O7S2/c1-25-13-8-14(26-2)19-16(18-13)20-17(22)21-30(23,24)15-11(5-7-29-15)9-27-10-12-4-3-6-28-12/h5,7-8,12H,3-4,6,9-10H2,1-2H3,(H2,18,19,20,21,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCC3CCCO3)n1"}, {"compound_id": 3435642, "pref_name": "4-(4-BROMOPHENYL)-1-[1-(2-HYDROXYPHENYL)-3-(4-METHOXYPHENYL)ALLYLIDENE]SEMICARBAZIDE", "inchikey": "QOTHDGOVVAIQFN-RGBKKPBFSA-N", "inchi": "InChI=1S/C23H20BrN3O3/c1-30-19-13-6-16(7-14-19)8-15-21(20-4-2-3-5-22(20)28)26-27-23(29)25-18-11-9-17(24)10-12-18/h2-15,28H,1H3,(H2,25,27,29)/b15-8+,26-21+", "smiles": "COc1ccc(\\C=C\\C(=N/NC(=O)Nc2ccc(Br)cc2)\\c3ccccc3O)cc1"}, {"compound_id": 3227917, "pref_name": "3-METHYL-2-PENTYLCYCLOPENTAN-1-ONE", "inchikey": "ZISGOYMWXFOWAM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h9-10H,3-8H2,1-2H3", "smiles": "O=C1CCC(C)C1CCCCC"}, {"compound_id": 3218910, "pref_name": "DIDODECYLNAPHTHALENESULPHONIC ACID", "inchikey": "IILMIAKZFKOMTK-UHFFFAOYSA-N", "inchi": "InChI=1/C34H56O3S/c1-3-5-7-9-11-13-15-17-19-21-25-30-29-31-26-23-24-28-33(31)34(38(35,36)37)32(30)27-22-20-18-16-14-12-10-8-6-4-2/h23-24,26,28-29H,3-22,25,27H2,1-2H3,(H,35,36,37)", "smiles": "O=S(=O)(O)C=1C=2C=CC=CC2C=C(C1CCCCCCCCCCCC)CCCCCCCCCCCC"}, {"compound_id": 3199704, "pref_name": "[3-[[2-CYANO-3-[4-(DIETHYLAMINO)PHENYL]-1-OXOALLYL]OXY]PROPYL](2-HYDROXYETHYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "AXTWRHHHMPIWSA-PXMDEAMVSA-M", "inchi": "InChI=1/C21H32N3O3.ClH/c1-5-23(6-2)20-10-8-18(9-11-20)16-19(17-22)21(26)27-15-7-12-24(3,4)13-14-25;/h8-11,16,25H,5-7,12-15H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].N#CC(=CC1=CC=C(C=C1)N(CC)CC)C(=O)OCCC[N+](C)(C)CCO"}, {"compound_id": 3198421, "pref_name": "SULFACLOZINE", "inchikey": "QKLPUVXBJHRFQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(14-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)", "smiles": "c1cc(ccc1N)S(=O)(=O)Nc2cncc(n2)Cl"}, {"compound_id": 3200198, "pref_name": "1-CHLOROANTHRACENE", "inchikey": "SRIHSAFSOOUEGL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9Cl/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H", "smiles": "ClC1=CC=CC2=CC=3C=CC=CC3C=C12"}, {"compound_id": 2125973, "pref_name": "BEVIRIMAT", "inchikey": "YJEJKUQEXFSVCJ-WRFMNRASSA-N", "inchi": "InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1", "smiles": "C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12"}, {"compound_id": 3232939, "pref_name": "1,3-PROPYLENE OXIDE", "inchikey": "AHHWIHXENZJRFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2", "smiles": "C1COC1"}, {"compound_id": 3451416, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-[(2,4,6-TRIMETHYL PHENYL)METHYLENE]PROPANEHYDRAZIDE", "inchikey": "PDPPRHSZXQAHOH-JFLMPSFJSA-N", "inchi": "InChI=1S/C25H25FN2O/c1-16-12-17(2)23(18(3)13-16)15-27-28-25(29)19(4)21-10-11-22(24(26)14-21)20-8-6-5-7-9-20/h5-15,19H,1-4H3,(H,28,29)/b27-15+", "smiles": "CC(C(=O)N\\N=C\\c1c(C)cc(C)cc1C)c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3222669, "pref_name": "2-ETHOXY-5-NITROPYRIDINE", "inchikey": "LYDVDLYMQVSLQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O3/c1-2-12-7-4-3-6(5-8-7)9(10)11/h3-5H,2H2,1H3", "smiles": "CCOc1ccc(cn1)[N+]([O-])=O"}, {"compound_id": 3451737, "pref_name": "ETHYL 4-(4-BROMOPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "COXDUHVXCKQHRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15BrN2O3/c1-3-20-13(18)11-8(2)16-14(19)17-12(11)9-4-6-10(15)7-5-9/h4-7,12H,3H2,1-2H3,(H2,16,17,19)", "smiles": "CCOC(=O)C1=C(C)NC(=O)NC1c2ccc(Br)cc2"}, {"compound_id": 3233116, "pref_name": "3,5-DICHLOROPHENYL METHYL SULFONE", "inchikey": "QIYHQTUAQZMJGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O2S/c1-12(10,11)7-3-5(8)2-6(9)4-7/h2-4H,1H3", "smiles": "CS(=O)(=O)c1cc(Cl)cc(Cl)c1"}, {"compound_id": 3432822, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(4-CHLOROPHENYL)PROP-2-EN-1-ONE ", "inchikey": "VLOYJJMQBUMMMP-JXMROGBWSA-N", "inchi": "InChI=1S/C16H11ClN2O/c17-12-8-5-11(6-9-12)7-10-15(20)16-18-13-3-1-2-4-14(13)19-16/h1-10H,(H,18,19)/b10-7+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2nc3ccccc3[nH]2)cc1"}, {"compound_id": 3434965, "pref_name": "2-[(4-CHLORO-3-METHYLPHENOXY)ACETOXY](FURAN-2-YL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "IVYLOVNTINBERO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClO7P/c1-13-9-14(6-7-15(13)20)24-10-17(21)27-18(16-5-4-8-23-16)28(22)25-11-19(2,3)12-26-28/h4-9,18H,10-12H2,1-3H3", "smiles": "Cc1cc(OCC(=O)OC(c2occc2)P3(=O)OCC(C)(C)CO3)ccc1Cl"}, {"compound_id": 3204248, "pref_name": "2-METHYL-5-NITROBENZOXAZOLE", "inchikey": "UCZSXRHVXKAGFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O3/c1-5-9-7-4-6(10(11)12)2-3-8(7)13-5/h2-4H,1H3", "smiles": "Cc1nc2c(o1)ccc(c2)[N+](=O)[O-]"}, {"compound_id": 3195777, "pref_name": "ISODODECYL METHACRYLATE", "inchikey": "TUHHNZDBGKJLMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O2/c1-14(2)12-10-8-6-5-7-9-11-13-18-16(17)15(3)4/h14H,3,5-13H2,1-2,4H3", "smiles": "CC(C)CCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3194269, "pref_name": "COMPOUND 18", "inchikey": "NUOWFOQTUFBLMU-RFMXWLSYSA-N", "inchi": "InChI=1S/C18H24I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h8-9,16-17,25-26,29-31H,4-5H2,1-3H3,(H,22,27)(H,23,32)/t8-,9+,16+,17+/m0/s1", "smiles": "CN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)c1I"}, {"compound_id": 3221432, "pref_name": "11-METHYLDODECYL SALICYLATE", "inchikey": "GJXOYLAGGXLISX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O3/c1-17(2)13-9-7-5-3-4-6-8-12-16-23-20(22)18-14-10-11-15-19(18)21/h10-11,14-15,17,21H,3-9,12-13,16H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCOC(=O)c1ccccc1O"}, {"compound_id": 3196401, "pref_name": "2-(P-ISOBUTYLPHENYL)PROPIONYL CHLORIDE", "inchikey": "QXVRLFIKHYCFJS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17ClO/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3", "smiles": "O=C(Cl)C(C1=CC=C(C=C1)CC(C)C)C"}, {"compound_id": 3446964, "pref_name": "(+/-)-O-ANTI-1-(2-METHYLBENZYLOXY)-2-N-PENTYL-2,3-EPOXYCYCLOPENTANE", "inchikey": "HQZNAWYWOFOMRW-KURKYZTESA-N", "inchi": "InChI=1S/C18H26O2/c1-3-4-7-12-18-16(10-11-17(18)20-18)19-13-15-9-6-5-8-14(15)2/h5-6,8-9,16-17H,3-4,7,10-13H2,1-2H3/t16-,17-,18+/m1/s1", "smiles": "CCCCC[C@@]12O[C@@H]1CC[C@H]2OCc3ccccc3C"}, {"compound_id": 3434076, "pref_name": "3-MESITYL-2-OXO-1-OXASPIRO[4.4]NON-3-EN-4-YL PROP-2-YN-1-YL OXALATE", "inchikey": "FTDODGRQCSINSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22O6/c1-5-10-26-20(24)21(25)27-18-17(16-14(3)11-13(2)12-15(16)4)19(23)28-22(18)8-6-7-9-22/h1,11-12H,6-10H2,2-4H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)C(=O)OCC#C)C3(CCCC3)OC2=O)c(C)c1"}, {"compound_id": 3226394, "pref_name": "CYCLOHEXENE, 1-ETHYNYL-", "inchikey": "DKFHWNGVMWFBJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h1,6H,3-5,7H2", "smiles": "C#CC1=CCCCC1"}, {"compound_id": 3443568, "pref_name": "CIS-2,2-DIMETHYL-3-PHENYL-4-(P-HYDROXYPHENYL)-7-METHOXY CHROMAN", "inchikey": "PHKFTVVFCJTISE-DHIUTWEWSA-N", "inchi": "InChI=1S/C24H24O3/c1-24(2)23(17-7-5-4-6-8-17)22(16-9-11-18(25)12-10-16)20-14-13-19(26-3)15-21(20)27-24/h4-15,22-23,25H,1-3H3/t22-,23-/m1/s1", "smiles": "COc1ccc2[C@H]([C@@H](c3ccccc3)C(C)(C)Oc2c1)c4ccc(O)cc4"}, {"compound_id": 3238577, "pref_name": "HYDROXYPYRUVIC ACID", "inchikey": "HHDDCCUIIUWNGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)", "smiles": "O=C(O)C(=O)CO"}, {"compound_id": 3209985, "pref_name": "METHYL 5-HYDROXY-2-BENZIMIDAZOLE CARBAMATE", "inchikey": "UINGPWWYGSJYAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O3/c1-15-9(14)12-8-10-6-3-2-5(13)4-7(6)11-8/h2-4,13H,1H3,(H2,10,11,12,14)", "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)O"}, {"compound_id": 3196590, "pref_name": "6-(6-AMINO-9H-PURIN-9-YL)TETRAHYDRO-4H-FURO[3,2-D][1,3,2]DIOXAPHOSPHININE-2,7-DIOL 2-OXIDE", "inchikey": "IVOMOUWHDPKRLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)", "smiles": "Nc1ncnc2n(cnc12)C3OC4CO[P](O)(=O)OC4C3O"}, {"compound_id": 3236077, "pref_name": "4-FLUOROCINNAMIC ACID", "inchikey": "ISMMYAZSUSYVQG-ZZXKWVIFSA-N", "inchi": "InChI=1/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)", "smiles": "O=C(O)C=CC1=CC=C(F)C=C1"}, {"compound_id": 3217373, "pref_name": "2-[[4-[[4-[[(2,3-DICHLORO-6-QUINOXALINYL)CARBONYL]AMINO]-5-SULPHO-1-NAPHTHYL]AZO]-7-SULPHO-1-NAPHTHYL]AZO]BENZENE-1,4-DISULPHONIC ACID, LITHIUM SODIUM SALT", "inchikey": "FLSDPSLTRURXEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H21Cl2N7O13S4/c36-33-34(37)39-28-14-17(4-8-26(28)38-33)35(45)40-27-12-11-24(21-2-1-3-31(32(21)27)61(55,56)57)42-41-23-9-10-25(22-15-18(58(46,47)48)5-7-20(22)23)43-44-29-16-19(59(49,50)51)6-13-30(29)60(52,53)54/h1-16H,(H,40,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)", "smiles": "[Li+].[Li+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc(c(c1)N=Nc2ccc(N=Nc3ccc(NC(=O)c4ccc5nc(Cl)c(Cl)nc5c4)c6c3cccc6[S]([O-])(=O)=O)c7ccc(cc27)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3444544, "pref_name": "3-BENZYL-2-(N'-CYCLOHEXYLIDENE-HYDRAZINO)-3H-QUINAZOLIN-4-ONE", "inchikey": "MWMJJGZKMDUPRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O/c26-20-18-13-7-8-14-19(18)22-21(24-23-17-11-5-2-6-12-17)25(20)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2,(H,22,24)", "smiles": "O=C1N(Cc2ccccc2)C(=Nc3ccccc13)NN=C4CCCCC4"}, {"compound_id": 3441412, "pref_name": "1-BUTYLOXY-3-PROPOXYBENZENE", "inchikey": "UBJTWQBSDPQIAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-3-5-10-15-13-8-6-7-12(11-13)14-9-4-2/h6-8,11H,3-5,9-10H2,1-2H3", "smiles": "CCCCOc1cccc(OCCC)c1"}, {"compound_id": 3453689, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-1-M-TOLYLETHYL OXIME", "inchikey": "OJQRJDZRYSTYNR-GFUUNDCYSA-N", "inchi": "InChI=1S/C22H24N4O2/c1-16-8-7-10-18(14-16)17(2)28-24-15-19-9-5-6-11-20(19)21(25-27-4)22-23-12-13-26(22)3/h5-15,17H,1-4H3/b24-15+,25-21+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OC(C)c2cccc(C)c2)\\c3nccn3C"}, {"compound_id": 3211644, "pref_name": "NIOMETACIN", "inchikey": "DDQOEXWUZHRSOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O4/c1-11-14(9-17(21)22)15-8-13(24-2)5-6-16(15)20(11)18(23)12-4-3-7-19-10-12/h3-8,10H,9H2,1-2H3,(H,21,22)", "smiles": "COc1cc2c(cc1)n(C(=O)c1cnccc1)c(C)c2CC(=O)O"}, {"compound_id": 3448876, "pref_name": "1-(4-CHLOROPHENYL)-3-(5-(2-FLUOROPHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)-6-METHYLPYRIDAZIN-4(1H)-ONE", "inchikey": "XIQFHGWMHOGRLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClFN5OS/c1-11-10-16(27)17(25-26(11)13-8-6-12(20)7-9-13)18-23-24-19(28-18)22-15-5-3-2-4-14(15)21/h2-10H,1H3,(H,22,24)", "smiles": "CC1=CC(=O)C(=NN1c2ccc(Cl)cc2)c3nnc(Nc4ccccc4F)s3"}, {"compound_id": 3204695, "pref_name": "TP_1639", "inchikey": "VAZVATRFEQBWEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Br8O/c1-17(5-27)4-18(2,6-3-7(19)11(21)14(24)10(6)20)9-8(17)12(22)15(25)16(26)13(9)23/h3,27H,4-5H2,1-2H3", "smiles": "CC1(CO)CC(C)(c2c1c(Br)c(Br)c(Br)c2Br)c1cc(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3252336, "pref_name": "HEXAMETHYLBENZENE-ALPHA1,ALPHA4-DIOL", "inchikey": "KDJOOHBQJRVMIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-7-8(2)12(6-14)10(4)9(3)11(7)5-13/h13-14H,5-6H2,1-4H3", "smiles": "Cc1c(C)c(CO)c(C)c(C)c1CO"}, {"compound_id": 3435141, "pref_name": "(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALENE-4-CARBOXYLIC ACID BUTYLAMIDE", "inchikey": "PJIWYMMPSYHPEZ-IMRHEYAYSA-N", "inchi": "InChI=1S/C26H30N2O7/c1-5-6-7-27-26(29)23-17-12-35-28-24(17)16-11-19-18(33-13-34-19)10-15(16)22(23)14-8-20(30-2)25(32-4)21(9-14)31-3/h8-11,17,22-23H,5-7,12-13H2,1-4H3,(H,27,29)/t17-,22+,23-/m0/s1", "smiles": "CCCCNC(=O)[C@H]1[C@@H]2CON=C2c3cc4OCOc4cc3[C@H]1c5cc(OC)c(OC)c(OC)c5"}, {"compound_id": 3244997, "pref_name": "N-ACETYL-N-HYDROXY-3-AMINOBENZANTHRONE", "inchikey": "HKNUZKJRYBXLDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO3/c1-11(21)20(23)17-10-9-13-12-5-2-3-6-14(12)19(22)16-8-4-7-15(17)18(13)16/h2-10,15,17,23H,1H3", "smiles": "CC(=O)N(C1C=CC2=C3C1C=CC=C3C(=O)c1ccccc21)O"}, {"compound_id": 3223667, "pref_name": "ROFLURANE", "inchikey": "YOQYDUAUSFAUER-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4BrF3O/c1-8-3(6,7)2(4)5/h2H,1H3", "smiles": "COC(F)(F)C(F)Br"}, {"compound_id": 3233503, "pref_name": "OCTANENITRILE", "inchikey": "YSIMAPNUZAVQER-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3", "smiles": "CCCCCCCC#N"}, {"compound_id": 3193471, "pref_name": "TRIETHYL 2-PHOSPHONOPROPIONATE", "inchikey": "BVSRWCMAJISCTD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19O5P/c1-5-12-9(10)8(4)15(11,13-6-2)14-7-3/h8H,5-7H2,1-4H3", "smiles": "O=C(OCC)C(C)P(=O)(OCC)OCC"}, {"compound_id": 3206620, "pref_name": "N-ETHYL-1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUOROHEXANE-1-SULFONAMIDE", "inchikey": "ZIUMOXWDLICQQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6F13NO2S/c1-2-22-25(23,24)8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19/h22H,2H2,1H3", "smiles": "FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)S(=O)(NCC)=O"}, {"compound_id": 2320614, "pref_name": "AXOMADOL", "inchikey": "LQJLLAOISDVBJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3", "smiles": "COc1cccc(C2(O)CC(O)CCC2CN(C)C)c1"}, {"compound_id": 3200770, "pref_name": "(3-CHLOROPROPYL)OXIRANE", "inchikey": "LSOXTBBDZHIHDE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9ClO/c6-3-1-2-5-4-7-5/h5H,1-4H2", "smiles": "ClCCCC1OC1"}, {"compound_id": 3246102, "pref_name": "1,2,4-TRITHIOLANE", "inchikey": "QHGFEUAAQKJXDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4S3/c1-3-2-5-4-1/h1-2H2", "smiles": "C1SCSS1"}, {"compound_id": 3444970, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[2-[N-(THIAZOLE-2-YL)-N-(4-AMINOPHENYLSULFONYL)]AMINO]ETHYLPIPERAZINE", "inchikey": "OOSVBLUGODRHDA-HHHXNRCGSA-N", "inchi": "InChI=1S/C28H30ClN5O2S2/c29-24-8-6-23(7-9-24)27(22-4-2-1-3-5-22)33-18-15-32(16-19-33)17-20-34(28-31-14-21-37-28)38(35,36)26-12-10-25(30)11-13-26/h1-14,21,27H,15-20,30H2/t27-/m1/s1", "smiles": "Nc1ccc(cc1)S(=O)(=O)N(CCN2CCN(CC2)[C@H](c3ccccc3)c4ccc(Cl)cc4)c5nccs5"}, {"compound_id": 3212281, "pref_name": "2,4,6-TRIMETHYLBENZOIC ACID", "inchikey": "FFFIRKXTFQCCKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)", "smiles": "Cc1cc(C)c(C(=O)O)c(C)c1"}, {"compound_id": 3229196, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(4-CHLOROPHENYL)-3-HYDROXY-", "inchikey": "OHAXNCGNVGGWSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClNO2/c18-13-5-7-14(8-6-13)19-17(21)15-9-11-3-1-2-4-12(11)10-16(15)20/h1-10,20H,(H,19,21)", "smiles": "Oc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3205245, "pref_name": "ETHIOLATE", "inchikey": "WARIWGPBHKPYON-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)10-6-3/h4-6H2,1-3H3", "smiles": "CCN(CC)C(=O)SCC"}, {"compound_id": 3432829, "pref_name": "N-(TRANS-CINNAMOYL)PIPERIDINE ", "inchikey": "KNOXUMZPTHELAO-MDZDMXLPSA-N", "inchi": "InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2/b10-9+", "smiles": "O=C(\\C=C\\c1ccccc1)N2CCCCC2"}, {"compound_id": 3240038, "pref_name": "1-PHENYL-1H-1,2,4-TRIAZOLE-3,5-DIAMINE", "inchikey": "QCYJCZJMOAWVPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N5/c9-7-11-8(10)13(12-7)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)", "smiles": "Nc1nn(c(N)n1)c1ccccc1"}, {"compound_id": 2127325, "pref_name": "MEPERIDINE", "inchikey": "XADCESSVHJOZHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3", "smiles": "CCOC(=O)C1(c2ccccc2)CCN(C)CC1"}, {"compound_id": 3203097, "pref_name": "2-(ISOBUTYL)QUINOXALINE", "inchikey": "AZIKLVKMNRNGPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2/c1-9(2)7-10-8-13-11-5-3-4-6-12(11)14-10/h3-6,8-9H,7H2,1-2H3", "smiles": "CC(C)Cc1nc2c(cccc2)nc1"}, {"compound_id": 2131014, "pref_name": "TERIZIDONE", "inchikey": "ODKYYBOHSVLGNU-IAGONARPSA-N", "inchi": "InChI=1S/C14H14N4O4/c19-13-11(7-21-17-13)15-5-9-1-2-10(4-3-9)6-16-12-8-22-18-14(12)20/h1-6,11-12H,7-8H2,(H,17,19)(H,18,20)/b15-5+,16-6+", "smiles": "O=C1NOCC1/N=C/c1ccc(/C=N/C2CONC2=O)cc1"}, {"compound_id": 3447000, "pref_name": "N-(7-BROMOQUINOLIN-8-YL)-5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "JECNQUQBFUJVRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13BrN6O2S/c1-9-8-10(2)23-15(19-9)20-16(21-23)26(24,25)22-14-12(17)6-5-11-4-3-7-18-13(11)14/h3-8,22H,1-2H3", "smiles": "Cc1cc(C)n2nc(nc2n1)S(=O)(=O)Nc3c(Br)ccc4cccnc34"}, {"compound_id": 3249103, "pref_name": "5,6-DIHYDRO-6-PENTYL-2H-PYRAN-2-ONE.", "inchikey": "NEDIAPMWNCQWNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,8-9H,2-4,6-7H2,1H3", "smiles": "CCCCCC1CC=CC(=O)O1"}, {"compound_id": 3459351, "pref_name": "2-(1H-PYRROL-2-YL)-5-NITRO-1H-BENZIMIDAZOLE", "inchikey": "YNJIISOYKIYRQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N4O2/c16-15(17)7-3-4-8-10(6-7)14-11(13-8)9-2-1-5-12-9/h1-6,12H,(H,13,14)", "smiles": "[O-][N+](=O)c1ccc2[nH]c(nc2c1)c3ccc[nH]3"}, {"compound_id": 3222635, "pref_name": "ACETIC ACID, [(3,5,6-TRICHLORO-2-PYRIDINYL)OXY]-, METHYL ESTER", "inchikey": "MNYBZEHWPRTNJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl3NO3/c1-14-6(13)3-15-8-5(10)2-4(9)7(11)12-8/h2H,3H2,1H3", "smiles": "COC(=O)COc1nc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3450643, "pref_name": "URS-12-ENE-28-CARBOXY-3BETA-DODECANOATE", "inchikey": "FPMSVTAVNLMZAP-VFQQUMDDSA-N", "inchi": "InChI=1S/C42H70O4/c1-9-10-11-12-13-14-15-16-17-18-35(43)46-34-23-24-39(6)32(38(34,4)5)22-25-41(8)33(39)20-19-31-36-30(3)29(2)21-26-42(36,37(44)45)28-27-40(31,41)7/h19,29-30,32-34,36H,9-18,20-28H2,1-8H3,(H,44,45)/t29-,30+,32+,33-,34+,36+,39+,40-,41-,42+/m1/s1", "smiles": "CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(=O)O)C1(C)C"}, {"compound_id": 3242332, "pref_name": "PROSTAGLANDIN E3", "inchikey": "CBOMORHDRONZRN-QLOYDKTKSA-N", "inchi": "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1", "smiles": "CCC=C/C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3451127, "pref_name": "(E)-2-(2-METHOXYSTYRYL)-4H-CHROMEN-4-ONE", "inchikey": "IKWNKHVWJBOWKD-ZHACJKMWSA-N", "inchi": "InChI=1S/C18H14O3/c1-20-17-8-4-2-6-13(17)10-11-14-12-16(19)15-7-3-5-9-18(15)21-14/h2-12H,1H3/b11-10+", "smiles": "COc1ccccc1\\C=C\\C2=CC(=O)c3ccccc3O2"}, {"compound_id": 3237383, "pref_name": "3-HYDROXY-6,4P-DIMETHOXYFLAVONE", "inchikey": "RIRAMOVDGJDPRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-9-12(21-2)7-8-14(13)22-17/h3-9,19H,1-2H3", "smiles": "COc1ccc(cc1)c1c(c(=O)c2cc(ccc2o1)OC)O"}, {"compound_id": 3216464, "pref_name": "9-OCTADECENOIC ACID, METHYL ESTER, (9E)-", "inchikey": "QYDYPVFESGNLHU-ZHACJKMWSA-N", "inchi": "InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OC"}, {"compound_id": 3198178, "pref_name": "PENTAFLUOROBENZENE", "inchikey": "WACNXHCZHTVBJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HF5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H", "smiles": "Fc1cc(F)c(F)c(F)c1F"}, {"compound_id": 3231710, "pref_name": "PHOSPHONIC ACID, ((DIMETHYLAMINO)METHYL)-", "inchikey": "AVYBHNDWIHYCDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H10NO3P/c1-4(2)3-8(5,6)7/h3H2,1-2H3,(H2,5,6,7)", "smiles": "CN(C)CP(=O)(O)O"}, {"compound_id": 3449972, "pref_name": "5-CHLORO-3-FLUORO-2-{4-[(R)-1-(5-BENZOYLTHIO-1,3,4-OXADIAZOL-2-YL)ETHOXY]PHENOXY}PYRIDINE", "inchikey": "BLAPEWDVBZZTTJ-CYBMUJFWSA-N", "inchi": "InChI=1S/C22H15ClFN3O4S/c1-13(19-26-27-22(31-19)32-21(28)14-5-3-2-4-6-14)29-16-7-9-17(10-8-16)30-20-18(24)11-15(23)12-25-20/h2-13H,1H3/t13-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)c3oc(SC(=O)c4ccccc4)nn3"}, {"compound_id": 3212701, "pref_name": "DIMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL][3-(TRIETHOXYSILYL)PROPYL]AMMONIUM CHLORIDE", "inchikey": "NOWUXLXKHZEGIS-UHFFFAOYSA-M", "inchi": "InChI=1/C17H36NO5Si.ClH/c1-8-21-24(22-9-2,23-10-3)15-11-12-18(6,7)13-14-20-17(19)16(4)5;/h4,8-15H2,1-3,5-7H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](C)(C)CCC[Si](OCC)(OCC)OCC)C(=C)C"}, {"compound_id": 3200194, "pref_name": "3-AMINOCYCLOHEX-2-EN-1-ONE", "inchikey": "ZZMRPOAHZITKBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO/c7-5-2-1-3-6(8)4-5/h4H,1-3,7H2", "smiles": "NC1=CC(=O)CCC1"}, {"compound_id": 3447389, "pref_name": "2-BENZYLAMINO-1,3,5-TRIAZINE ", "inchikey": "GPDBXEIESLHVLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N4/c1-2-4-9(5-3-1)6-12-10-13-7-11-8-14-10/h1-5,7-8H,6H2,(H,11,12,13,14)", "smiles": "C(Nc1ncncn1)c2ccccc2"}, {"compound_id": 3261844, "pref_name": "FOMIDACILLIN", "inchikey": "BLHZPPIRNRDRSC-HSDAMQNGSA-N", "inchi": "InChI=1S/C24H28N6O10S/c1-4-28-7-8-29(18(36)17(28)35)22(40)26-14(11-5-6-12(32)13(33)9-11)16(34)27-24(25-10-31)20(39)30-15(19(37)38)23(2,3)41-21(24)30/h5-6,9-10,14-15,21,32-33H,4,7-8H2,1-3H3,(H,25,31)(H,26,40)(H,27,34)(H,37,38)/t14-,15+,21-,24-/m1/s1", "smiles": "CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(c(c2)O)O)C(=O)N[C@]3([C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O)NC=O"}, {"compound_id": 3224175, "pref_name": "HEXAHYDRO-1,3,5-TRIS[3-(OXIRANYLMETHOXY)-1-OXOPROPYL]-1,3,5-TRIAZINE", "inchikey": "HIILPLVHMVHXHX-UHFFFAOYSA-N", "inchi": "InChI=1/C21H33N3O9/c25-19(1-4-28-7-16-10-31-16)22-13-23(20(26)2-5-29-8-17-11-32-17)15-24(14-22)21(27)3-6-30-9-18-12-33-18/h16-18H,1-15H2", "smiles": "O=C(N1CN(C(=O)CCOCC2OC2)CN(C(=O)CCOCC3OC3)C1)CCOCC4OC4"}, {"compound_id": 3220389, "pref_name": "1-AMINO-2-BROMO-4-O-TOLUIDINOANTHRAQUINONE", "inchikey": "TVSTYTRBNPXKHV-UHFFFAOYSA-N", "inchi": "InChI=1/C21H15BrN2O2/c1-11-6-2-5-9-15(11)24-16-10-14(22)19(23)18-17(16)20(25)12-7-3-4-8-13(12)21(18)26/h2-10,24H,23H2,1H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC(Br)=C(N)C13)NC=4C=CC=CC4C"}, {"compound_id": 3255343, "pref_name": "3B,17B-DIHYDROXYETIOCHOLANE", "inchikey": "JULRGYHDDLIAHM-YSZCXEEOSA-N", "inchi": "InChI=1S/C19H32O2/c1-18-7-3-4-14(18)17-15(6-8-18)19(2)9-5-13(20)10-12(19)11-16(17)21/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@@]12CCC[C@H]1[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC2"}, {"compound_id": 3454877, "pref_name": "N1-(2-METHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-N4-PHENYLBENZENE-1,4-DIAMINE", "inchikey": "GMSBTHXFENRJHV-XTQSDGFTSA-N", "inchi": "InChI=1S/C21H18N4S/c1-25-20(16-8-4-2-5-9-16)24-21(26-25)23-19-14-12-18(13-15-19)22-17-10-6-3-7-11-17/h2-15,22H,1H3/b23-21+", "smiles": "CN1S\\C(=N\\c2ccc(Nc3ccccc3)cc2)\\N=C1c4ccccc4"}, {"compound_id": 3456673, "pref_name": "1,1,1-TRIFLUORO-3-(7-METHOXY-3,7-DIMETHYLOCTYLTHIO)PROPAN-2-ONE", "inchikey": "TZYYBDKDEBSTPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25F3O2S/c1-11(6-5-8-13(2,3)19-4)7-9-20-10-12(18)14(15,16)17/h11H,5-10H2,1-4H3", "smiles": "COC(C)(C)CCCC(C)CCSCC(=O)C(F)(F)F"}, {"compound_id": 3249019, "pref_name": "2-PHENYL-1,3-PROPANEDIOL", "inchikey": "BPBDZXFJDMJLIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2", "smiles": "OCC(CO)c1ccccc1"}, {"compound_id": 3261193, "pref_name": "AMBUSIDE", "inchikey": "SGYBHNVEILSSGC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16ClN3O5S2/c1-3-5-17-24(21,22)13-8-12(23(15,19)20)10(14)7-11(13)16-6-4-9(2)18/h3-4,6-8,17-18H,1,5H2,2H3,(H2,15,19,20)", "smiles": "O=S(=O)(N)C=1C=C(C(N=CC=C(O)C)=CC1Cl)S(=O)(=O)NCC=C"}, {"compound_id": 3208234, "pref_name": "4,5,6,7-TETRAHYDROTHIENO(3,2-C)PYRIDINE", "inchikey": "OGUWOLDNYOTRBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NS/c1-3-8-5-6-2-4-9-7(1)6/h2,4,8H,1,3,5H2", "smiles": "C1Cc2c(CN1)ccs2"}, {"compound_id": 2124943, "pref_name": "PENTOSTATIN", "inchikey": "FPVKHBSQESCIEP-JQCXWYLXSA-N", "inchi": "InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1", "smiles": "OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O"}, {"compound_id": 3229958, "pref_name": "1,6-OCTADIENE, 3-(1-ETHOXYETHOXY)-3,7-DIMETHYL-", "inchikey": "ZJPKYCLAROITRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-7-14(6,11-9-10-12(3)4)16-13(5)15-8-2/h7,10,13H,1,8-9,11H2,2-6H3", "smiles": "CCOC(C)OC(C)(CCC=C(C)C)C=C"}, {"compound_id": 3196740, "pref_name": "(R)-TETRAHYDROHARMINE", "inchikey": "ZXLDQJLIBNPEFJ-MRVPVSSYSA-N", "inchi": "InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1", "smiles": "C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC"}, {"compound_id": 3193535, "pref_name": "PROPRANOLOL GLYCOL", "inchikey": "BYNNMWGWFIGTIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14-15H,8-9H2", "smiles": "OCC(O)COc1cccc2ccccc12"}, {"compound_id": 2320738, "pref_name": "CANNABIDIVARIN", "inchikey": "REOZWEGFPHTFEI-JKSUJKDBSA-N", "inchi": "InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O"}, {"compound_id": 3443273, "pref_name": "1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-4-OXO-7-[4-(4METHOXYPHENYL)PIPERAZIN-1-YL]-3-[N-(BENZYLIDINE HYDRAZINYL)-CARBONYL]QUINOLINE", "inchikey": "ZBRGKBLXGIIGOC-APTWKGOFSA-N", "inchi": "InChI=1S/C31H30FN5O3/c1-40-24-11-9-22(10-12-24)35-13-15-36(16-14-35)29-18-28-25(17-27(29)32)30(38)26(20-37(28)23-7-8-23)31(39)34-33-19-21-5-3-2-4-6-21/h2-6,9-12,17-20,23H,7-8,13-16H2,1H3,(H,34,39)/b33-19-", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)N\\N=C/c5ccccc5)C(=O)c4cc3F)C6CC6"}, {"compound_id": 3243929, "pref_name": "4-CHLORO-3',4'-DIMETHOXYBENZOPHENONE", "inchikey": "MLLIIHAKTPXMFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClO3/c1-18-13-8-5-11(9-14(13)19-2)15(17)10-3-6-12(16)7-4-10/h3-9H,1-2H3", "smiles": "COc1ccc(cc1OC)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3438775, "pref_name": "ETHYL METHYL 2,6-DIMETHYL-4-[4-(2-OXO-2-PYRROLIDIN-1-YLETHOXY)-PHENYL]-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "XFWGTRNPDCKUIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O6/c1-5-31-24(29)21-16(3)25-15(2)20(23(28)30-4)22(21)17-8-10-18(11-9-17)32-14-19(27)26-12-6-7-13-26/h8-11,22,25H,5-7,12-14H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCCC3)cc2)C(=O)OC)C"}, {"compound_id": 3250427, "pref_name": "3A,4,5,6,7,7A-HEXAHYDRO-6-METHOXYDIMETHYL-4,7-METHANO-1H-INDENE", "inchikey": "DLEMRFDETAPXPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-13(2)5-4-9-8-6-10(12(9)13)11(7-8)14-3/h4-5,8-12H,6-7H2,1-3H3", "smiles": "O(C)C1CC2CC1C3C2C=CC3(C)C"}, {"compound_id": 3456427, "pref_name": "3-(4-TERT-BUTYLPHENYLSULFINYL)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "LKEHHVMANKACCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15F3O2S/c1-12(2,3)9-4-6-10(7-5-9)19(18)8-11(17)13(14,15)16/h4-7H,8H2,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)[S+]([O-])CC(=O)C(F)(F)F"}, {"compound_id": 3218893, "pref_name": "BENZENEETHANOL, .ALPHA.-METHYL-, 1-ACETATE", "inchikey": "LOHDWLZDQXQLJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-9(13-10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3", "smiles": "CC(Cc1ccccc1)OC(C)=O"}, {"compound_id": 3443391, "pref_name": "(S)-3-METHYL-1-(4-(TRIFLUOROMETHYL)BENZOFURAN-7-YL)PIPERAZINE", "inchikey": "RZSIBGYUCGYDKG-VIFPVBQESA-N", "inchi": "InChI=1S/C14H15F3N2O/c1-9-8-19(6-5-18-9)12-3-2-11(14(15,16)17)10-4-7-20-13(10)12/h2-4,7,9,18H,5-6,8H2,1H3/t9-/m0/s1", "smiles": "C[C@H]1CN(CCN1)c2ccc(c3ccoc23)C(F)(F)F"}, {"compound_id": 3223776, "pref_name": "[1S-(1A,3A\u00df,4A,8A\u00df,9S*)]-DECAHYDRO-4,8,8-TRIMETHYL-1,4-METHANOAZULENE-9-CARBOXALDEHYDE", "inchikey": "PBMHTGOFWRRJFS-PFFFPCNUSA-N", "inchi": "InChI=1S/C15H24O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h9-13H,4-8H2,1-3H3/t10-,11+,12+,13-,15-/m0/s1", "smiles": "CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@H]2C=O)[C@H]13"}, {"compound_id": 3231928, "pref_name": "DIFEBARBAMATE", "inchikey": "GJJRIOLBUILIGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)", "smiles": "CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(O)=N)C(=O)C(CC)(C1=O)c1ccccc1)OC(O)=N"}, {"compound_id": 3122959, "pref_name": "ENCEQUIDAR MESYLATE", "inchikey": "DGJLRUWQERZYGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H36N6O7.CH4O3S.H2O/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36;1-5(2,3)4;/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46);1H3,(H,2,3,4);1H2", "smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2.CS(=O)(=O)O.O"}, {"compound_id": 3433777, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-OXO-2-(O-TOLYLAMINO)ACETATE", "inchikey": "FQSQFZGLPQTJQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14BrClF3N3O3/c1-12-4-2-3-5-16(12)29-20(31)21(32)33-11-30-18(13-6-8-14(24)9-7-13)15(10-28)17(23)19(30)22(25,26)27/h2-9H,11H2,1H3,(H,29,31)", "smiles": "Cc1ccccc1NC(=O)C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F"}, {"compound_id": 3252881, "pref_name": "1,3-DIMETHYL SULFOISOPHTHALATE", "inchikey": "QOVUSIZUVWPIAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O7S/c1-16-9(11)6-4-3-5-7(10(12)17-2)8(6)18(13,14)15/h3-5H,1-2H3,(H,13,14,15)", "smiles": "COC(=O)C1=CC=CC(C(=O)OC)=C1S(O)(=O)=O"}, {"compound_id": 3443449, "pref_name": "3-[2-AMINO-4-(2-PHENYLETHYL)-1,3-THIAZOL-5-YL]PROPAN-1-OL", "inchikey": "VHRAWDXBHBHULT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2OS/c15-14-16-12(13(18-14)7-4-10-17)9-8-11-5-2-1-3-6-11/h1-3,5-6,17H,4,7-10H2,(H2,15,16)", "smiles": "Nc1nc(CCc2ccccc2)c(CCCO)s1"}, {"compound_id": 3207393, "pref_name": "N-[1-[(BENZYLOXY)CARBONYL]-L-PROLYL]-L-VALINE", "inchikey": "RMPUPQMKXGKXSG-GJZGRUSLSA-N", "inchi": "InChI=1/C18H24N2O5/c1-12(2)15(17(22)23)19-16(21)14-9-6-10-20(14)18(24)25-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,19,21)(H,22,23)", "smiles": "O=C(OCC=1C=CC=CC1)N2CCCC2C(=O)NC(C(=O)O)C(C)C"}, {"compound_id": 3204549, "pref_name": "1-(4-(METHOXYMETHYL)PHENYL)ETHAN-1-ONE", "inchikey": "WKGOPZYVTPKHLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8(11)10-5-3-9(4-6-10)7-12-2/h3-6H,7H2,1-2H3", "smiles": "COCc1ccc(cc1)C(=O)C"}, {"compound_id": 2124838, "pref_name": "ONDANSETRON", "inchikey": "FELGMEQIXOGIFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3", "smiles": "Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O"}, {"compound_id": 3443565, "pref_name": "2-[4-(D(+)-TRANS-3,4-DIHYDRO-2,2-DIMETHYL-3-PHENYL-7-METHOXYBEZOPYRAN-4-YL)-PHENOXY]PROPIONIC ACID HYDRAZIDE", "inchikey": "NSDGQNZVWSWZCN-WYSNEBGWSA-N", "inchi": "InChI=1S/C27H30N2O4/c1-17(26(30)29-28)32-20-12-10-18(11-13-20)24-22-15-14-21(31-4)16-23(22)33-27(2,3)25(24)19-8-6-5-7-9-19/h5-17,24-25H,28H2,1-4H3,(H,29,30)/t17?,24-,25+/m0/s1", "smiles": "COc1ccc2[C@@H]([C@@H](c3ccccc3)C(C)(C)Oc2c1)c4ccc(OC(C)C(=O)NN)cc4"}, {"compound_id": 3457041, "pref_name": "1,1-DIOXO-6-PHENYL-2,3-DIHYDRO-1H-1LAMBDA*6*-IMIDAZO[2,1-B]THIAZOLE-5-CARBOXYLIC ACID(2,6-DICHLORO-PHENYL)-AMIDE", "inchikey": "ZDRYTJBYXIYVOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl2N3O3S/c19-12-7-4-8-13(20)15(12)21-17(24)16-14(11-5-2-1-3-6-11)22-18-23(16)9-10-27(18,25)26/h1-8H,9-10H2,(H,21,24)", "smiles": "Clc1cccc(Cl)c1NC(=O)c2c(nc3n2CCS3(=O)=O)c4ccccc4"}, {"compound_id": 3449500, "pref_name": "(+)-(R)-1-(3-IODOPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "NYLFUIJBUYBDPK-LLVKDONJSA-N", "inchi": "InChI=1S/C15H15IN2O/c1-11(12-6-3-2-4-7-12)17-15(19)18-14-9-5-8-13(16)10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cccc(I)c1)c2ccccc2"}, {"compound_id": 3436858, "pref_name": "(Z)-N,N-DIBENZYL-2-(1-(4-FLUOROPHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "ITHXWQGRSQDRDO-BWAHOGKJSA-N", "inchi": "InChI=1S/C23H22FN3S/c1-18(21-12-14-22(24)15-13-21)25-26-23(28)27(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3,(H,26,28)/b25-18-", "smiles": "C\\C(=N\\NC(=S)N(Cc1ccccc1)Cc2ccccc2)\\c3ccc(F)cc3"}, {"compound_id": 3256493, "pref_name": "6-AMINO-2-METHYL-4(1H)-PYRIMIDINONE", "inchikey": "MVHONLHZERWNRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3O/c1-3-7-4(6)2-5(9)8-3/h2H,1H3,(H3,6,7,8,9)", "smiles": "Cc1nc(=O)cc(N)[nH]1"}, {"compound_id": 3234689, "pref_name": "TRANS-2-PHENYLCYCLOPROPANECARBOXYLIC ACID", "inchikey": "AHDDRJBFJBDEPW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)", "smiles": "O=C(O)C1CC1C=2C=CC=CC2"}, {"compound_id": 3440402, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(3-FLUOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "PGRRJCLQFKKVGQ-IPEPUNFFSA-N", "inchi": "InChI=1S/C27H23FO5/c1-31-18-25(27(30)32-2)24-9-4-3-7-21(24)17-33-23-13-11-20(12-14-23)26(29)15-10-19-6-5-8-22(28)16-19/h3-16,18H,17H2,1-2H3/b15-10+,25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3cccc(F)c3"}, {"compound_id": 3251132, "pref_name": "DIETHYL SULFIDE", "inchikey": "LJSQFQKUNVCTIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3", "smiles": "CCSCC"}, {"compound_id": 3242279, "pref_name": "1,1,1,3,5,5,5-HEPTAMETHYL-3-[3-(OXIRANYLMETHOXY)PROPYL]TRISILOXANE", "inchikey": "YSIQPJVFCSCUMU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H32O4Si3/c1-18(2,3)16-20(7,17-19(4,5)6)10-8-9-14-11-13-12-15-13/h13H,8-12H2,1-7H3", "smiles": "O(CCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)CC1OC1"}, {"compound_id": 3454497, "pref_name": "(E)-METHYL 2-(METHOXYIMINO)-2-[2-(3,4,8-TRIMETHYLCOUMARIN-7-YLOXYMETHYL)PHENYL]ACETATE", "inchikey": "CPKLSYWAWDYQGC-HIXSDJFHSA-N", "inchi": "InChI=1S/C23H23NO6/c1-13-14(2)22(25)30-21-15(3)19(11-10-17(13)21)29-12-16-8-6-7-9-18(16)20(24-28-5)23(26)27-4/h6-11H,12H2,1-5H3/b24-20+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2ccc3C(=C(C)C(=O)Oc3c2C)C"}, {"compound_id": 3219960, "pref_name": "IPADE", "inchikey": "HYVABZIGRDEKCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)", "smiles": "CC(C)=CCNc1ncnc2[nH]cnc12"}, {"compound_id": 3429775, "pref_name": "ISOPULEGOL", "inchikey": "ZYTMANIQRDEHIO-KXUCPTDWSA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1", "smiles": "C[C@@H]1CC[C@H]([C@H](O)C1)C(=C)C"}, {"compound_id": 3123061, "pref_name": "YIMITASVIR PHOSPHATE", "inchikey": "KRUXCUGAHYWSKK-RTNSEEPCSA-N", "inchi": "InChI=1S/C49H58N8O6.2H3O4P/c1-26(2)42(54-48(60)62-5)46(58)56-21-7-9-38(56)44-50-25-37(53-44)29-13-11-28(12-14-29)33-18-19-34(41-32-16-15-31(23-32)40(33)41)30-17-20-35-36(24-30)52-45(51-35)39-10-8-22-57(39)47(59)43(27(3)4)55-49(61)63-6;2*1-5(2,3)4/h11-14,17-20,24-27,31-32,38-39,42-43H,7-10,15-16,21-23H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61);2*(H3,1,2,3,4)/t31-,32+,38+,39+,42+,43+;;/m1../s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3[C@@H]3CC[C@H]4C3)cc2)[nH]1)C(C)C.O=P(O)(O)O.O=P(O)(O)O"}, {"compound_id": 3226939, "pref_name": "7-HYDROXY-STAUROSPORINE", "inchikey": "PBCZSGKMGDDXIJ-HQCWYSJUSA-N", "inchi": "InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1", "smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O"}, {"compound_id": 3253322, "pref_name": "FURAN, 2-[(METHYLTHIO)METHYL]-", "inchikey": "SKSFHXVDHVKIBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3", "smiles": "CSCc1ccco1"}, {"compound_id": 3229430, "pref_name": "3-ETHYLTETRAHYDRO-2,5-DIMETHOXYFURAN", "inchikey": "MHQJXBOSOJIRBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O3/c1-4-6-5-7(9-2)11-8(6)10-3/h6-8H,4-5H2,1-3H3", "smiles": "O(C)C1OC(OC)C(CC)C1"}, {"compound_id": 3246248, "pref_name": "DODECANAMIDE, N-(4-HYDROXYPHENYL)-", "inchikey": "JVKWTDRHWOSRFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-10-11-18(21)19-16-12-14-17(20)15-13-16/h12-15,20H,2-11H2,1H3,(H,19,21)", "smiles": "CCCCCCCCCCCC(=O)Nc1ccc(O)cc1"}, {"compound_id": 3254975, "pref_name": "A-[1-(AMINOMETHYL)PROPYL]BENZHYDRYL ALCOHOL", "inchikey": "GFNWHHPVGUTUOC-UHFFFAOYSA-N", "inchi": "InChI=1/C17H21NO/c1-2-14(13-18)17(19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,19H,2,13,18H2,1H3", "smiles": "OC(C=1C=CC=CC1)(C=2C=CC=CC2)C(CN)CC"}, {"compound_id": 3448219, "pref_name": "2,2-DICHLORO-N-(4-CHLOROPHENETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE ", "inchikey": "DXJLAQORBQZBCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Cl3NO/c1-3-14(10(2)15(14,17)18)13(20)19-9-8-11-4-6-12(16)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2ccc(Cl)cc2"}, {"compound_id": 3197807, "pref_name": "DECYL 16-METHYLHEPTADECANOATE", "inchikey": "UUHBCYOCNFWRAH-UHFFFAOYSA-N", "inchi": "InChI=1/C28H56O2/c1-4-5-6-7-8-17-20-23-26-30-28(29)25-22-19-16-14-12-10-9-11-13-15-18-21-24-27(2)3/h27H,4-26H2,1-3H3", "smiles": "O=C(OCCCCCCCCCC)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3446763, "pref_name": "1-(6,7-DIMETHOXY-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)DODECAN-1-ONE", "inchikey": "XTVZCANUWWTQCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H37NO3/c1-4-5-6-7-8-9-10-11-12-13-23(25)24-15-14-19-16-21(26-2)22(27-3)17-20(19)18-24/h16-17H,4-15,18H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1"}, {"compound_id": 3435119, "pref_name": "(S)-(2-(HYDROXYMETHYL)PYRROLIDIN-1-YL)(2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHANONE", "inchikey": "UZPZQOMXMSCGNN-HNNXBMFYSA-N", "inchi": "InChI=1S/C24H27NO6/c1-28-20-9-14-8-19(24(27)25-7-5-6-15(25)13-26)18-12-23(31-4)22(30-3)11-17(18)16(14)10-21(20)29-2/h8-12,15,26H,5-7,13H2,1-4H3/t15-/m0/s1", "smiles": "COc1cc2cc(C(=O)N3CCC[C@H]3CO)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3433256, "pref_name": "2-ETHOXYETHYL 2-CYANO-4-METHYL-3-((2-(2,2,2-TRIFLUOROETHOXY)THIAZOL-5-YL)METHYLAMINO)PENT-2-ENOATE", "inchikey": "NHTZANKHLPBICG-YPKPFQOOSA-N", "inchi": "InChI=1S/C17H22F3N3O4S/c1-4-25-5-6-26-15(24)13(7-21)14(11(2)3)22-8-12-9-23-16(28-12)27-10-17(18,19)20/h9,11,22H,4-6,8,10H2,1-3H3/b14-13-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cnc(OCC(F)(F)F)s1)\\C(C)C)\\C#N"}, {"compound_id": 3455314, "pref_name": "(E/Z)-2-CHLORO-N-(2,6-DIMETHYLPHENYL)-N-(1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "ZOABMCGPPQLHKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO/c1-4-17(16-11-6-5-7-12-16)21(18(22)13-20)19-14(2)9-8-10-15(19)3/h4-12H,13H2,1-3H3", "smiles": "C\\C=C(\\N(C(=O)CCl)c1c(C)cccc1C)/c2ccccc2"}, {"compound_id": 3208222, "pref_name": "[2-[[4-[(5-CHLORO-2-CYANOPHENYL)AZO]-3-METHYLPHENYL]ETHYLAMINO]ETHYL]TRIMETHYLAMMONIUM HYDROGEN SULPHATE", "inchikey": "ZENVJICDUGVOQK-UHFFFAOYSA-M", "inchi": "InChI=1/C21H27ClN5.H2O4S.H2/c1-6-26(11-12-27(3,4)5)19-9-10-20(16(2)13-19)24-25-21-14-18(22)8-7-17(21)15-23;1-5(2,3)4;/h7-10,13-14H,6,11-12H2,1-5H3;(H2,1,2,3,4);1H/q+1;;+1/p-2", "smiles": "[H+].N#CC1=CC=C(Cl)C=C1N=NC2=CC=C(C=C2C)N(CC)CC[N+](C)(C)C.O=S(=O)([O-])[O-]"}, {"compound_id": 3455222, "pref_name": "4-AMINO-3-M-TOLYL-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "IVNCIEVZGZDKTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4S/c1-6-3-2-4-7(5-6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)", "smiles": "Cc1cccc(c1)C2=NNC(=S)N2N"}, {"compound_id": 3211766, "pref_name": "3-[(2-AMINOCYCLOHEXYL)METHYL]-2-METHYLCYCLOHEXYLAMINE", "inchikey": "BYUZDRJEUGDRPI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28N2/c1-10-11(6-4-8-13(10)15)9-12-5-2-3-7-14(12)16/h10-14H,2-9,15-16H2,1H3", "smiles": "NC1CCCCC1CC2CCCC(N)C2C"}, {"compound_id": 3212041, "pref_name": "ASCORBYL PALMITATE", "inchikey": "QAQJMLQRFWZOBN-LAUBAEHRSA-N", "inchi": "InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3/t17-,21+/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O"}, {"compound_id": 3205612, "pref_name": "3,5-DIMETHYL-P-ANISIC ACID", "inchikey": "WXVQURJGDUNJCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)", "smiles": "CC1=CC(=CC(=C1OC)C)C(=O)O"}, {"compound_id": 3443141, "pref_name": "ETHYL 4-(4-(3-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "FHVBGHMHRLNPJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClF3N4O2S2/c1-3-32-19(31)17-11(2)27-20(33)30-18(17)12-4-7-14(8-5-12)28-21(34)29-16-10-13(22(24,25)26)6-9-15(16)23/h4-10,18H,3H2,1-2H3,(H2,27,30,33)(H2,28,29,34)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3cc(ccc3Cl)C(F)(F)F)cc2"}, {"compound_id": 3202652, "pref_name": "4,4'-DIHYDOXYBENZOPHENONE", "inchikey": "RXNYJUSEXLAVNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H", "smiles": "Oc1ccc(cc1)C(=O)c1ccc(O)cc1"}, {"compound_id": 3451022, "pref_name": "DAPHNODORIN B", "inchikey": "JBNFGJOTOPTIDE-RBISFHTESA-N", "inchi": "InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-23-25(30(18)40-28)26(29(39-23)14-3-7-16(32)8-4-14)27(38)24-20(35)9-17(33)10-21(24)36/h1-10,12,22,28,31-37H,11H2/t22-,28+/m0/s1", "smiles": "O[C@H]1Cc2c(O)cc3oc(c4ccc(O)cc4)c(C(=O)c5c(O)cc(O)cc5O)c3c2O[C@@H]1c6ccc(O)cc6"}, {"compound_id": 3228835, "pref_name": "BUTYRALDEHYDE", "inchikey": "ZTQSAGDEMFDKMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3", "smiles": "CCCC=O"}, {"compound_id": 3456355, "pref_name": "1-(2-(5-BROMOBENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "DPTNUBUCJDDCKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19BrN2OS/c1-13-12-24(19(25)18(13)14-7-5-4-6-8-14)21(2,3)20-23-16-11-15(22)9-10-17(16)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3cc(Br)ccc3s2)c4ccccc4"}, {"compound_id": 3454340, "pref_name": "2-CHLORO-N-(3-ETHYL-1,1-DIMETHYL-1,3-DIHYDROISOBENZOFURAN-4-YL)NICOTINAMIDE", "inchikey": "SOEVVUJZPAXDDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O2/c1-4-14-15-12(18(2,3)23-14)8-5-9-13(15)21-17(22)11-7-6-10-20-16(11)19/h5-10,14H,4H2,1-3H3,(H,21,22)", "smiles": "CCC1OC(C)(C)c2cccc(NC(=O)c3cccnc3Cl)c12"}, {"compound_id": 3230432, "pref_name": "P-(1-METHYL-1-PHENYLETHYL)PHENYL HYDROGEN CARBONATE", "inchikey": "UGKSTGOPBDJAGS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16O3/c1-16(2,12-6-4-3-5-7-12)13-8-10-14(11-9-13)19-15(17)18/h3-11H,1-2H3,(H,17,18)", "smiles": "O=C(O)OC1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C"}, {"compound_id": 3225514, "pref_name": "3-(TRIFLUOROMETHYL)PYRIDINE", "inchikey": "JTZSFNHHVULOGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4F3N/c7-6(8,9)5-2-1-3-10-4-5/h1-4H", "smiles": "FC(F)(F)C=1C=NC=CC1"}, {"compound_id": 3460618, "pref_name": "N-CYCLOPROPYL-4-(4-(3-(3-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYLTHIO)PICOLINAMIDE", "inchikey": "XXHXZRDHOSPKNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19F3N4OS2/c24-23(25,26)14-2-1-3-17(12-14)30-22(32)29-16-6-8-18(9-7-16)33-19-10-11-27-20(13-19)21(31)28-15-4-5-15/h1-3,6-13,15H,4-5H2,(H,28,31)(H2,29,30,32)", "smiles": "FC(F)(F)c1cccc(NC(=S)Nc2ccc(Sc3ccnc(c3)C(=O)NC4CC4)cc2)c1"}, {"compound_id": 2128558, "pref_name": "TRODUSQUEMINE", "inchikey": "WUJVPODXELZABP-FWJXURDUSA-N", "inchi": "InChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1", "smiles": "CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O"}, {"compound_id": 3223489, "pref_name": "PERFLUORO-1,10-DECANEDICARBOXYLIC ACID", "inchikey": "PJXYUQMFTNTTLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2F20O4/c13-3(14,1(33)34)5(17,18)7(21,22)9(25,26)11(29,30)12(31,32)10(27,28)8(23,24)6(19,20)4(15,16)2(35)36/h(H,33,34)(H,35,36)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)=O"}, {"compound_id": 3237222, "pref_name": "ACETAMIDE, N-METHYL-N-PHENYL-", "inchikey": "LMTGCJANOQOGPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c1-8(11)10(2)9-6-4-3-5-7-9/h3-7H,1-2H3", "smiles": "CN(C(C)=O)c1ccccc1"}, {"compound_id": 3453472, "pref_name": "METHYL 2-(2-((3-(2,5-DIMETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "DWEYTMAUGXHXNV-PXLXIMEGSA-N", "inchi": "InChI=1S/C25H28N2O4/c1-16-11-12-17(2)21(13-16)23-18(3)24(27(4)26-23)31-14-19-9-7-8-10-20(19)22(15-29-5)25(28)30-6/h7-13,15H,14H2,1-6H3/b22-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3cc(C)ccc3C"}, {"compound_id": 3435876, "pref_name": "6-BROMO-3-(4-(3-CHLORO-2-(3-NITROPHENYL)-4-OXOAZETIDIN-1-YL)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "MOJBOJSSQKFLBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H23BrCl3N5O4/c37-22-11-16-30-26(19-22)35(46)43(31(41-30)18-20-5-1-2-10-29(20)42-33-27(38)8-4-9-28(33)39)23-12-14-24(15-13-23)44-34(32(40)36(44)47)21-6-3-7-25(17-21)45(48)49/h1-17,19,32,34,42H,18H2", "smiles": "[O-][N+](=O)c1cccc(c1)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl"}, {"compound_id": 3201098, "pref_name": "N-[2-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]-9,12,15-OCTADECATRIENAMIDE", "inchikey": "NGEWKRJKIDUTQY-UHFFFAOYSA-N", "inchi": "InChI=1/C26H51N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)31-25-24-30-23-22-29-21-20-28-19-18-27/h3-4,6-7,9-10,28-30H,2,5,8,11-25,27H2,1H3,(H,31,32)", "smiles": "CCC=CCC=CCC=CCCCCCCCC(=O)NCCNCCNCCNCCN"}, {"compound_id": 3439719, "pref_name": "6-BROMO-3-(6-(2,4-DICHLOROPHENYL)-2-(MORPHOLINOMETHYLAMINO)PYRIMIDIN-4-YL)-2H-CHROMEN-2-ONE", "inchikey": "LRKBBQWWIFZQLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19BrCl2N4O3/c25-15-1-4-22-14(9-15)10-18(23(32)34-22)21-12-20(17-3-2-16(26)11-19(17)27)29-24(30-21)28-13-31-5-7-33-8-6-31/h1-4,9-12H,5-8,13H2,(H,28,29,30)", "smiles": "Clc1ccc(c(Cl)c1)c2cc(nc(NCN3CCOCC3)n2)C4=Cc5cc(Br)ccc5OC4=O"}, {"compound_id": 3436958, "pref_name": "N,N-DIETHYL-N'-(M-CARBOXYPHENYL)UREA", "inchikey": "SQMSTTOEQSQDTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O3/c1-3-14(4-2)12(17)13-10-7-5-6-9(8-10)11(15)16/h5-8H,3-4H2,1-2H3,(H,13,17)(H,15,16)", "smiles": "CCN(CC)C(=O)Nc1cccc(c1)C(=O)O"}, {"compound_id": 3225385, "pref_name": "CUPRATE(1-), [9,16,23-TRIS(AMINOSULFONYL)-29H,31H-PHTHALOCYANINE-2-SULFONATO(3-)-N2^9^,N3^0^,N3^1^,N3^2^]-, AMMONIUM, (SP-4-2)-", "inchikey": "HXSYHZPVTOYIPY-UHFFFAOYSA-O", "inchi": "InChI=1S/C32H19N11O9S4.Cu.H3N/c33-53(44,45)13-1-5-17-21(9-13)29-36-25(17)38-30-23-11-15(55(35,48)49)3-7-19(23)27(40-30)42-32-24-12-16(56(50,51)52)4-8-20(24)28(43-32)41-31-22-10-14(54(34,46)47)2-6-18(22)26(37-29)39-31;;/h1-12H,(H7-2,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);;1H3/q-2;+1;/p+1", "smiles": "N.[Cu+].OS(O)(#N)C1=CC2=C(C=C1)C1=NC2=N/C2=N/C(=NC3=NC(=N/C4=C5C=CC(=CC5=C([N-]4)[N-]1)S(O)(O)#[NH+])C1=C3C=CC(=C1)S(O)(=N)=O)/C1=C2C=CC(=C1)S(O)(=O)=O"}, {"compound_id": 3253795, "pref_name": "BENZOIC ACID, 4-CHLORO-3-[[2-[4-ETHOXY-2,5-DIOXO-3-(PHENYLMETHYL)-1-IMIDAZOLIDINYL]-3-(4-METHOXYPHENYL)-1,3-DIOXOPROPYL]AMINO]-, DODECYL ESTER", "inchikey": "NVLRSCZQQAVAPD-UHFFFAOYSA-O", "inchi": "InChI=1S/C41H50ClN3O8/c1-4-6-7-8-9-10-11-12-13-17-26-53-40(49)31-22-25-33(42)34(27-31)43-37(47)35(36(46)30-20-23-32(51-3)24-21-30)45(28-29-18-15-14-16-19-29)39(52-5-2)38(48)44-41(45)50/h14-16,18-25,27,35,39H,4-13,17,26,28H2,1-3H3,(H-,43,44,47,48,50)/p+1", "smiles": "CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(OC)cc2)[N+]2(Cc3ccccc3)C(OCC)C(=O)NC2=O)c1"}, {"compound_id": 3122850, "pref_name": "LEVOMETHADONE", "inchikey": "USSIQXCVUWKGNF-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m1/s1", "smiles": "CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1"}, {"compound_id": 3249448, "pref_name": "ETHYLHYDROCUPREINE HYDROCHLORIDE", "inchikey": "QNRATNLHPGXHMA-XZHTYLCXSA-N", "inchi": "InChI=1/C21H28N2O2.ClH/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19;/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3;1H", "smiles": "Cl.CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4CC)c2c1"}, {"compound_id": 3207698, "pref_name": "TUBERIN", "inchikey": "SZCZSKMCTGEJKI-VOTSOKGWSA-N", "inchi": "InChI=1S/C10H11NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-8H,1H3,(H,11,12)/b7-6+", "smiles": "COc1ccc(cc1)/C=C/NC=O"}, {"compound_id": 3240672, "pref_name": "ONDANSETRON 6-O-GLUCURONIDE", "inchikey": "BQFVWKTVJSIIOJ-DMBZKHIPSA-N", "inchi": "InChI=1S/C24H27N3O8/c1-11-25-7-8-27(11)10-12-3-5-16-17(18(12)28)14-9-13(4-6-15(14)26(16)2)34-24-21(31)19(29)20(30)22(35-24)23(32)33/h4,6-9,12,19-22,24,29-31H,3,5,10H2,1-2H3,(H,32,33)/t12?,19-,20-,21+,22-,24+/m0/s1", "smiles": "Cc1nccn1CC1CCc2c(c3cc(ccc3n2C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C1=O"}, {"compound_id": 2321087, "pref_name": "TMC-647055", "inchikey": "UOBYJVFBFSLCTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37)", "smiles": "COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O"}, {"compound_id": 3233037, "pref_name": "O-AMINOPHENETHYL ALCOHOL", "inchikey": "ILDXSRFKXABMHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6,9H2", "smiles": "Nc1ccccc1CCO"}, {"compound_id": 3432934, "pref_name": "PHENETHYL PHENYLCARBAMATE", "inchikey": "NLOJWOBGXNDBHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2/c17-15(16-14-9-5-2-6-10-14)18-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,16,17)", "smiles": "O=C(Nc1ccccc1)OCCc2ccccc2"}, {"compound_id": 3432335, "pref_name": "1-ACETYL-5(4-DIMETHYLAMINOPHENYL)-3-PHENYL-4,5-DIHYDRO-(1H)-PYRAZOLE ", "inchikey": "GLWDFHHMQGYEHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O/c1-14(23)22-19(16-9-11-17(12-10-16)21(2)3)13-18(20-22)15-7-5-4-6-8-15/h4-12,19H,13H2,1-3H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2C(=O)C)c3ccccc3"}, {"compound_id": 2127977, "pref_name": "QUININE", "inchikey": "LOUPRKONTZGTKE-WZBLMQSHSA-N", "inchi": "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12"}, {"compound_id": 3442507, "pref_name": "ETHYL 3-((3AR,5R,6S,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-(7-(1-((6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-ETHOXY-3-OXOPROPYLAMINO)HEPTYLAMINO)PROPANOATE", "inchikey": "IRXRPBGVAXADAU-LWOONSIUSA-N", "inchi": "InChI=1S/C45H66N2O12/c1-7-50-34(48)26-32(36-38(52-28-30-20-14-12-15-21-30)40-42(54-36)58-44(3,4)56-40)46-24-18-10-9-11-19-25-47-33(27-35(49)51-8-2)37-39(53-29-31-22-16-13-17-23-31)41-43(55-37)59-45(5,6)57-41/h12-17,20-23,32-33,36-43,46-47H,7-11,18-19,24-29H2,1-6H3/t32?,33?,36-,37+,38+,39-,40-,41+,42-,43+", "smiles": "CCOC(=O)CC(NCCCCCCCNC(CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc3ccccc3)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OCc6ccccc6"}, {"compound_id": 3432085, "pref_name": "4-(2,5-DIMETHYLPYRROL-1-YL)BENZOIC ACIDHYDRAZIDE ", "inchikey": "HJLBBIMOIDHHIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O/c1-9-3-4-10(2)16(9)12-7-5-11(6-8-12)13(17)15-14/h3-8H,14H2,1-2H3,(H,15,17)", "smiles": "Cc1ccc(C)n1c2ccc(cc2)C(=O)NN"}, {"compound_id": 3217276, "pref_name": "(-)-HEROIN HYDROCHLORIDE", "inchikey": "FZJYQGFGNHGSFX-PVQKIFDLSA-N", "inchi": "InChI=1S/C21H23NO5.ClH/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20;/h4-7,14-15,17,20H,8-10H2,1-3H3;1H/t14-,15+,17-,20-,21-;/m0./s1", "smiles": "Cl.CN1CC[C@]23[C@H]4OC5=C(OC(C)=O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4OC(C)=O)=C35"}, {"compound_id": 3241726, "pref_name": "1-TERT-BUTYL-4-PIPERIDONE", "inchikey": "NKPMJJGLSFUOPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO/c1-9(2,3)10-6-4-8(11)5-7-10/h4-7H2,1-3H3", "smiles": "CC(C)(C)N1CCC(=O)CC1"}, {"compound_id": 3229651, "pref_name": "(CHLOROMETHYL)VINYLBENZENE", "smiles": "ClCC1=CC=CC=C1.*C=C |c:4,6,t:2,lp:0:3,m:8:5.6.7|"}, {"compound_id": 3232555, "pref_name": "DESMETHYLCLOZAPINE N-GLUCURONIDE", "inchikey": "LJGGFKKXPBOVDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN4O6/c24-12-5-6-15-16(11-12)26-21(13-3-1-2-4-14(13)25-15)27-7-9-28(10-8-27)22-19(31)17(29)18(30)20(34-22)23(32)33/h1-6,11,17-20,22,25,29-31H,7-10H2,(H,32,33)", "smiles": "c1ccc2c(c1)C(=Nc1cc(ccc1N2)Cl)N1CCN(CC1)C1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3218543, "pref_name": "TETRAPOTASSIUM SODIUM BIS[6-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-4-HYDROXY-3-[(2-HYDROXY-5-NITRO-3-SULPHOPHENYL)AZO]NAPHTHALENE-2-SULPHONATO(4-)]COBALTATE(5-)", "inchikey": "ZWRZGESVAXJWHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11ClF2N6O10S2/c21-14-18(22)25-20(23)26-19(14)24-8-2-1-7-3-12(40(34,35)36)15(16(30)10(7)4-8)28-27-11-5-9(29(32)33)6-13(17(11)31)41(37,38)39/h1-6,30-31H,(H,24,25,26)(H,34,35,36)(H,37,38,39)", "smiles": "[Na+].[K+].[K+].[K+].[K+].[Co+3].[O-]c1c2cc(Nc3nc(F)nc(F)c3Cl)ccc2cc(c1N=Nc4cc(cc(c4[O-])[S]([O-])(=O)=O)[N+]([O-])=O)[S]([O-])(=O)=O.[O-]c5c6cc(Nc7nc(F)nc(F)c7Cl)ccc6cc(c5N=Nc8cc(cc(c8[O-])[S]([O-])(=O)=O)[N+]([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3457769, "pref_name": "N-(4-CHLORO-PHENYL)-2-(1H-INDOL-3-YLAZO)-BENZAMIDE", "inchikey": "HIUXHFSMATUCLE-QPLCGJKRSA-N", "inchi": "InChI=1S/C21H15ClN4O/c22-14-9-11-15(12-10-14)24-21(27)17-6-2-4-8-19(17)25-26-20-13-23-18-7-3-1-5-16(18)20/h1-13,23H,(H,24,27)/b26-25-", "smiles": "Clc1ccc(NC(=O)c2ccccc2N=Nc3c[nH]c4ccccc34)cc1"}, {"compound_id": 2126007, "pref_name": "BL-1021", "inchikey": "DEKZAWRGNGHZKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O.ClH/c1-25(23(26)13-6-16-24)17-7-12-22-20-10-4-2-8-18(20)14-15-19-9-3-5-11-21(19)22;/h2-5,8-12H,6-7,13-17,24H2,1H3;1H", "smiles": "CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)CCCN.Cl"}, {"compound_id": 3243957, "pref_name": "3-NITRO-P-CRESOL", "inchikey": "BQEXDUKMTVYBRK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7NO3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3", "smiles": "O=[N+]([O-])C1=CC(O)=CC=C1C"}, {"compound_id": 3433395, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 2-METHOXYBENZOATE", "inchikey": "GEWCYIIJPRHSRB-CHRARYSTSA-N", "inchi": "InChI=1S/C49H68O13/c1-10-27(2)43-30(5)20-21-48(62-43)25-35-23-34(61-48)19-18-29(4)42(28(3)14-13-15-33-26-56-45-41(50)31(6)22-37(47(52)58-35)49(33,45)53)59-40-24-39(55-9)44(32(7)57-40)60-46(51)36-16-11-12-17-38(36)54-8/h11-18,22,27-28,30,32,34-35,37,39-45,50,53H,10,19-21,23-26H2,1-9H3/b14-13+,29-18+,33-15+/t27?,28-,30-,32-,34+,35-,37-,39-,40-,41+,42-,43+,44-,45+,48+,49+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)c5ccccc5OC)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3432051, "pref_name": "ISOBUTYRALDEHYDE", "inchikey": "AMIMRNSIRUDHCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3", "smiles": "CC(C)C=O"}, {"compound_id": 3451319, "pref_name": "N'-(4-HYDROXYBENZYLIDENE)-4-(1H-2,5-DIMETHYLPYRROL-1-YL)BENZOHYDRAZIDE", "inchikey": "ISZIVZBYWBDBCD-FYJGNVAPSA-N", "inchi": "InChI=1S/C20H19N3O2/c1-14-3-4-15(2)23(14)18-9-7-17(8-10-18)20(25)22-21-13-16-5-11-19(24)12-6-16/h3-13,24H,1-2H3,(H,22,25)/b21-13+", "smiles": "Cc1ccc(C)n1c2ccc(cc2)C(=O)N\\N=C\\c3ccc(O)cc3"}, {"compound_id": 3198237, "pref_name": "SULFAPERIN", "inchikey": "DZQVFHSCSRACSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)", "smiles": "Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1"}, {"compound_id": 3193136, "pref_name": "5-AMINOURACIL", "inchikey": "BISHACNKZIBDFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)", "smiles": "Nc1c[nH]c(=O)[nH]c1=O"}, {"compound_id": 3221940, "pref_name": "1-(4-(TRANS-4-PROPYLCYCLOHEXYL)-PHENYL)-BUTAN-1-ONE", "inchikey": "ITFMHXVKWITXOR-WKILWMFISA-N", "inchi": "InChI=1S/C19H28O/c1-3-5-15-7-9-16(10-8-15)17-11-13-18(14-12-17)19(20)6-4-2/h11-16H,3-10H2,1-2H3/t15-,16-", "smiles": "CCC[C@H]1CC[C@@H](CC1)c1ccc(cc1)C(=O)CCC"}, {"compound_id": 3439359, "pref_name": "5',7'-DIBROMO-3-CHLORO-1-(4-METHYLPHENYL)-4HSPIRO[AZETIDINE-2,-3'-INDOLE]-2',4(1'H)-DIONE", "inchikey": "DOLCJDWTYXDTMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Br2ClN2O2/c1-8-2-4-10(5-3-8)22-15(23)14(20)17(22)11-6-9(18)7-12(19)13(11)21-16(17)24/h2-7,14H,1H3,(H,21,24)", "smiles": "Cc1ccc(cc1)N2C(=O)C(Cl)C23C(=O)Nc4c(Br)cc(Br)cc34"}, {"compound_id": 3242147, "pref_name": "1-PHENYLACRIDINE", "inchikey": "INUMMPHTUPBOEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13N/c1-2-7-14(8-3-1)16-10-6-12-19-17(16)13-15-9-4-5-11-18(15)20-19/h1-13H", "smiles": "c1ccc(cc1)-c1cccc2nc3ccccc3cc12"}, {"compound_id": 3210379, "pref_name": "CARBAZOCHROME SALICYLATE", "inchikey": "CELKBRMLNUNCIP-UHFFFAOYSA-M", "inchi": "InChI=1/C10H12N4O3.C7H6O3.Na/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14;8-6-4-2-1-3-5(6)7(9)10;/h2-3,9,16H,4H2,1H3,(H3,11,13,17);1-4,8H,(H,9,10);/q;;+1/p-1", "smiles": "[Na+].[O-]C(=O)c1ccccc1O.NC(=O)NN=C1C=C2/C(=CC1=O)N(C)CC2O"}, {"compound_id": 3236732, "pref_name": "5,5-DIMETHYL-1,3-DIOXANE", "inchikey": "QDCJIPFNVBDLRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-6(2)3-7-5-8-4-6/h3-5H2,1-2H3", "smiles": "CC1(C)COCOC1"}, {"compound_id": 3211826, "pref_name": "BENZENEACETIC ACID, 3,4-DIMETHOXY-", "inchikey": "WUAXWQRULBZETB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)", "smiles": "COC1=C(C=C(C=C1)CC(=O)O)OC"}, {"compound_id": 3452601, "pref_name": "2-{2-METHOXY-4-[3-(4-CHLOROPHENYL)-1-(2-PHENYLACETYL)-4,5-DIHYDRO-1H-5-PYRAZOLYL]PHENOXY}ACETIC ACID", "inchikey": "GASQMQBSOHNQQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClN2O5/c1-33-24-14-19(9-12-23(24)34-16-26(31)32)22-15-21(18-7-10-20(27)11-8-18)28-29(22)25(30)13-17-5-3-2-4-6-17/h2-12,14,22H,13,15-16H2,1H3,(H,31,32)", "smiles": "COc1cc(ccc1OCC(=O)O)C2CC(=NN2C(=O)Cc3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3436838, "pref_name": "N-HYDROXY-9-OXO-9-(4-(TRIFLUOROMETHYL)PHENYL)NONANAMIDE", "inchikey": "TWOKKEAKHUBCEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20F3NO3/c17-16(18,19)13-10-8-12(9-11-13)14(21)6-4-2-1-3-5-7-15(22)20-23/h8-11,23H,1-7H2,(H,20,22)", "smiles": "ONC(=O)CCCCCCCC(=O)c1ccc(cc1)C(F)(F)F"}, {"compound_id": 3206061, "pref_name": "DIMETHYL 2,2'-DITHIOBISBENZOATE", "inchikey": "NECMWXVJIUGCSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4S2/c1-19-15(17)11-7-3-5-9-13(11)21-22-14-10-6-4-8-12(14)16(18)20-2/h3-10H,1-2H3", "smiles": "COC(=O)c1c(SSc2c(cccc2)C(=O)OC)cccc1"}, {"compound_id": 3446512, "pref_name": "DIHYDROCARVONE", "inchikey": "AZOCECCLWFDTAP-RKDXNWHRSA-N", "inchi": "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1", "smiles": "C[C@@H]1CC[C@H](CC1=O)C(=C)C"}, {"compound_id": 3243711, "pref_name": "2,2'-((4-AMINO-3-NITROPHENYL)IMINO)BISETHANOL HYDROCHLORIDE", "inchikey": "ASAQRGCLIPUSEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O4/c11-9-2-1-8(7-10(9)13(16)17)12(3-5-14)4-6-15/h1-2,7,14-15H,3-6,11H2", "smiles": "Cl.Nc1c(cc(cc1)N(CCO)CCO)[N+](=O)[O-]"}, {"compound_id": 3456393, "pref_name": "CEDRELONE PP-OH", "inchikey": "UFLBAMXRHVHVFS-HAOHZRKSSA-N", "inchi": "InChI=1S/C26H30O7/c1-22(2)15(27)7-8-23(3)14-6-9-24(4)13(12-10-17(28)32-21(12)31)11-16-26(24,33-16)25(14,5)20(30)18(29)19(22)23/h7-8,10,13-14,16-17,28-29H,6,9,11H2,1-5H3/t13-,14+,16+,17?,23+,24-,25-,26+/m0/s1", "smiles": "CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45[C@]3(C)C(=O)C(=C12)O)C6=CC(O)OC6=O"}, {"compound_id": 3261969, "pref_name": "N-ETHYL-2-METHYLALLYLAMINE", "inchikey": "AXTLFVLHXSDZOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13N/c1-4-7-5-6(2)3/h7H,2,4-5H2,1,3H3", "smiles": "CCNCC(C)=C"}, {"compound_id": 3217388, "pref_name": "20-HYDROXYCHOLESTEROL", "inchikey": "MCKLJFJEQRYRQT-MGNSQDQZSA-N", "inchi": "InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1", "smiles": "CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3203576, "pref_name": "FORMIC (2H)ACID", "inchikey": "BDAGIHXWWSANSR-DYCDLGHISA-N", "inchi": "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/i/hD", "smiles": "[2H]OC=O"}, {"compound_id": 3238400, "pref_name": "HEXANENITRILE, 5-OXO-", "inchikey": "AEVMBQIIZGKQRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO/c1-6(8)4-2-3-5-7/h2-4H2,1H3", "smiles": "CC(=O)CCCC#N"}, {"compound_id": 3237936, "pref_name": "(2R)-2-(TERT-BUTYLAMINO)-1-(3-CHLORO-5-HYDROXYPHENYL)PROPAN-1-ONE", "inchikey": "MKUMNNVIQOBJFK-MRVPVSSYSA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-10(14)7-11(16)6-9/h5-8,15-16H,1-4H3/t8-/m1/s1", "smiles": "C[C@H](C(=O)c1cc(cc(c1)O)Cl)NC(C)(C)C"}, {"compound_id": 2320731, "pref_name": "ASPACYTARABINE", "inchikey": "PVPJTBAEAQVTPN-HRAQMCAYSA-N", "inchi": "InChI=1S/C13H18N4O8/c14-5(12(22)23)3-8(19)15-7-1-2-17(13(24)16-7)11-10(21)9(20)6(4-18)25-11/h1-2,5-6,9-11,18,20-21H,3-4,14H2,(H,22,23)(H,15,16,19,24)/t5-,6+,9+,10-,11+/m0/s1", "smiles": "N[C@@H](CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1)C(=O)O"}, {"compound_id": 3245986, "pref_name": "1-(3-SULPHONATOPROPYL)QUINOLINIUM", "inchikey": "CBTVLEZOOQHSOC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13NO3S/c14-17(15,16)10-4-9-13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8H,4,9-10H2", "smiles": "O=S(=O)([O-])CCC[N+]1=CC=CC=2C=CC=CC21"}, {"compound_id": 3194167, "pref_name": "TERT-BUTYL (S)-4-[(2,5-DIOXO-1-PYRROLIDINYL)OXY]-4-OXO-3-[[(PHENYLMETHOXY)CARBONYL]AMINO]BUTYRATE", "inchikey": "JUMSBOKRGDETHL-AWEZNQCLSA-N", "inchi": "InChI=1/C20H24N2O8/c1-20(2,3)29-17(25)11-14(18(26)30-22-15(23)9-10-16(22)24)21-19(27)28-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,27)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)ON2C(=O)CCC2=O)CC(=O)OC(C)(C)C"}, {"compound_id": 3433021, "pref_name": "2-CHLORO-5-((2-(4-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-METHOXY-1,4-DINITROBUT-3-ENYLIDENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "BJDGUCHQWLKNAX-HLNFITAXSA-N", "inchi": "InChI=1S/C23H24Cl2N8O5/c1-38-18(21(33(36)37)23-27-7-9-31(23)14-16-3-5-20(25)29-12-16)10-17(32(34)35)22-26-6-8-30(22)13-15-2-4-19(24)28-11-15/h2-5,10-12,18,27H,6-9,13-14H2,1H3/b17-10+,23-21-", "smiles": "COC(\\C=C(/C1=NCCN1Cc2ccc(Cl)nc2)\\[N+](=O)[O-])\\C(=C\\3/NCCN3Cc4ccc(Cl)nc4)\\[N+](=O)[O-]"}, {"compound_id": 3248235, "pref_name": "(\u00b1)-3-AMINOPROPANE-1,1,3-TRICARBOXYLIC ACID", "inchikey": "UHBYWPGGCSDKFX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)", "smiles": "O=C(O)C(N)CC(C(=O)O)C(=O)O"}, {"compound_id": 3449566, "pref_name": "1-(4-CHLOROPHENYL)-3-(5-FLUOROBENZIMIDAZOL-2-YL)ACYLUREA", "inchikey": "YOKUXQGJEUMIQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClFN4O2/c16-8-1-4-10(5-2-8)18-15(23)21-14(22)13-19-11-6-3-9(17)7-12(11)20-13/h1-7H,(H,19,20)(H2,18,21,22,23)", "smiles": "Fc1ccc2[nH]c(nc2c1)C(=O)NC(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3211587, "pref_name": "1,2-DIMETHYL-3-PHENYLPROPYL ACETATE", "inchikey": "XAFAINACZOLWGU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-10(11(2)15-12(3)14)9-13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3", "smiles": "O=C(OC(C)C(C)CC=1C=CC=CC1)C"}, {"compound_id": 3245207, "pref_name": "BIS(2,4-DIMETHOXYBENZYL)AMINE", "inchikey": "IZWMZVDEYOKQCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO4/c1-20-15-7-5-13(17(9-15)22-3)11-19-12-14-6-8-16(21-2)10-18(14)23-4/h5-10,19H,11-12H2,1-4H3", "smiles": "COc1cc(OC)c(CNCc2c(OC)cc(OC)cc2)cc1"}, {"compound_id": 3239363, "pref_name": "4-(P-CHLOROPHENYL)-1-(P-TOLYLSULPHONYL)PIPERIDINE-4-CARBOXYLIC ACID", "inchikey": "HCBWXTUQOKBKOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO4S/c1-14-2-8-17(9-3-14)26(24,25)21-12-10-19(11-13-21,18(22)23)15-4-6-16(20)7-5-15/h2-9H,10-13H2,1H3,(H,22,23)", "smiles": "Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C(=O)O)c1ccc(Cl)cc1"}, {"compound_id": 3210735, "pref_name": "1-AMINO-2-METHYL-4-((4-METHYLPHENYL)AMINO)ANTHRAQUINONE", "inchikey": "BYGSHXHLDPUXIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O2/c1-12-7-9-14(10-8-12)24-17-11-13(2)20(23)19-18(17)21(25)15-5-3-4-6-16(15)22(19)26/h3-11,24H,23H2,1-2H3", "smiles": "Cc1ccc(Nc2cc(C)c(N)c3c2C(=O)c2c(cccc2)C3=O)cc1"}, {"compound_id": 3199130, "pref_name": "THIOCAMPHOR", "inchikey": "AAADKYXUTOBAGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3", "smiles": "CC1(C)C2CCC1(C)C(=S)C2"}, {"compound_id": 2319810, "pref_name": "GW-406381", "inchikey": "NXMZBNYLCVTRGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3", "smiles": "CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1"}, {"compound_id": 3443771, "pref_name": "2-(4-METHYLBENZYLIDENE)-N-(2-PHENOXYPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "IPDVTSQBYKDNJF-PXLXIMEGSA-N", "inchi": "InChI=1S/C21H19N3O2/c1-16-11-13-17(14-12-16)15-22-24-21(25)23-19-9-5-6-10-20(19)26-18-7-3-2-4-8-18/h2-15H,1H3,(H2,23,24,25)/b22-15+", "smiles": "Cc1ccc(\\C=N\\NC(=O)Nc2ccccc2Oc3ccccc3)cc1"}, {"compound_id": 3222863, "pref_name": "(1-PHENYLETHYL)HYDRAZINE (MEBANAZINE)", "inchikey": "HHRZAEJMHSGZNP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3", "smiles": "NNC(C=1C=CC=CC1)C"}, {"compound_id": 3436710, "pref_name": "(2-(4-(TRIFLUOROMETHYL)PHENYL)ETHYLIDENE)HYDRAZINE", "inchikey": "DLSDXEIVWRWPBC-MKMNVTDBSA-N", "inchi": "InChI=1S/C9H9F3N2/c10-9(11,12)8-3-1-7(2-4-8)5-6-14-13/h1-4,6H,5,13H2/b14-6+", "smiles": "N\\N=C\\Cc1ccc(cc1)C(F)(F)F"}, {"compound_id": 3253501, "pref_name": "4-[[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]AZO]-3-HYDROXY-N-PHENYLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "TXHKQCHFWNHZGX-UHFFFAOYSA-N", "inchi": "InChI=1/C24H15ClF3N3O2/c25-19-11-10-15(24(26,27)28)13-20(19)30-31-21-17-9-5-4-6-14(17)12-18(22(21)32)23(33)29-16-7-2-1-3-8-16/h1-13,32H,(H,29,33)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4Cl)C(F)(F)F)=C2O"}, {"compound_id": 3202540, "pref_name": "BICYCLO[2.2.1]HEPT-2-ENE, 5-HEXYL-", "inchikey": "WMWDGZLDLRCDRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22/c1-2-3-4-5-6-12-9-11-7-8-13(12)10-11/h7-8,11-13H,2-6,9-10H2,1H3", "smiles": "CCCCCCC1CC2CC1C=C2"}, {"compound_id": 3245263, "pref_name": "(2H-PERFLUOROETHOXY)METHYLOXIRANE", "inchikey": "HFNPKDDYCOMYLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6F4O2/c6-4(7)5(8,9)11-2-3-1-10-3/h3-4H,1-2H2", "smiles": "FC(F)C(F)(F)OCC1CO1"}, {"compound_id": 3244527, "pref_name": "GUAIACTAMINE", "inchikey": "OTEAKJIIJRDXBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO2/c1-4-14(5-2)10-11-16-13-9-7-6-8-12(13)15-3/h6-9H,4-5,10-11H2,1-3H3", "smiles": "CCN(CC)CCOc1ccccc1OC"}, {"compound_id": 3249994, "pref_name": "(1,4'-BIPIPERIDINE)-4'-CARBOXAMIDE", "inchikey": "AUXZEVXPRCVGAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N3O/c12-10(15)11(4-6-13-7-5-11)14-8-2-1-3-9-14/h13H,1-9H2,(H2,12,15)", "smiles": "NC(=O)C1(CC[NH2+]CC1)[NH+]1CCCCC1"}, {"compound_id": 2319457, "pref_name": "TOLFENAMIC ACID", "inchikey": "YEZNLOUZAIOMLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)", "smiles": "Cc1c(Cl)cccc1Nc1ccccc1C(=O)O"}, {"compound_id": 3450283, "pref_name": "1-[2-(2,3-DICHLOROBENZYLOXY)-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE", "inchikey": "XTKZBMXOVFSCPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl4N2O/c19-13-4-5-14(16(21)8-13)17(9-24-7-6-23-11-24)25-10-12-2-1-3-15(20)18(12)22/h1-8,11,17H,9-10H2", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc3cccc(Cl)c3Cl)c(Cl)c1"}, {"compound_id": 3249585, "pref_name": "ACIDOMYCIN", "inchikey": "CSOJYIADHHNGRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO3S/c11-7-6-14-8(10-7)4-2-1-3-5-9(12)13/h8H,1-6H2,(H,10,11)(H,12,13)", "smiles": "C1C(=O)NC(S1)CCCCCC(=O)O"}, {"compound_id": 2320727, "pref_name": "CERAMIDE", "inchikey": "CRJGESKKUOMBCT-VQTJNVASSA-N", "inchi": "InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)/t19-,20+/m0/s1", "smiles": "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O"}, {"compound_id": 2127817, "pref_name": "PHENOBARBITAL SODIUM", "inchikey": "WRLGYAWRGXKSKG-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1", "smiles": "CCC1(c2ccccc2)C(=O)N=C([O-])NC1=O.[Na+]"}, {"compound_id": 3233264, "pref_name": "4-[(3-SULPHOPHENYL)AZO]NAPHTHALENE-1-DIAZONIUM CHLORIDE", "inchikey": "KZONSAAIKWTDBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H10N4O3S.ClH/c17-18-15-8-9-16(14-7-2-1-6-13(14)15)20-19-11-4-3-5-12(10-11)24(21,22)23;/h1-10H;1H", "smiles": "[Cl-].N#[N+]C1=CC=C(N=NC2=CC=CC(=C2)S(=O)(=O)O)C=3C=CC=CC13"}, {"compound_id": 3224253, "pref_name": "ETHYL ACETYLSALICYLATE", "inchikey": "UYDSGXAKLVZWIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c1-3-14-11(13)9-6-4-5-7-10(9)15-8(2)12/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(OC(=O)C)cccc1"}, {"compound_id": 3431412, "pref_name": "METHYLENE BLUE CHLORIDE HYDRATE", "inchikey": "XQAXGZLFSSPBMK-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H18N3S.ClH.3H2O/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;1H;3*1H2/q+1;;;;/p-1", "smiles": "O.O.O.[Cl-].CN(C)c1ccc2N=C3C=CC(=[N+](C)C)C=C3Sc2c1"}, {"compound_id": 3205188, "pref_name": "PROFADOL", "inchikey": "VFUGCQKESINERB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h4-6,10,16H,3,7-9,11H2,1-2H3", "smiles": "CCCC1(CCN(C1)C)C2=CC(=CC=C2)O"}, {"compound_id": 3429026, "pref_name": "2-(4-(4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)BENZYLAMINO)ETHANOL ", "inchikey": "QGPSFIYTQAONCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O2/c1-29-18-4-2-3-16(11-18)19-13-27(22-20(19)21(23)25-14-26-22)17-7-5-15(6-8-17)12-24-9-10-28/h2-8,11,13-14,24,28H,9-10,12H2,1H3,(H2,23,25,26)", "smiles": "COc1cccc(c1)c2cn(c3ccc(CNCCO)cc3)c4ncnc(N)c24"}, {"compound_id": 3204533, "pref_name": "TETRAHYDRO-2H-PYRAN-2,3-DIOL", "inchikey": "MIAXJJCAIQVKPX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O3/c6-4-2-1-3-8-5(4)7/h4-7H,1-3H2", "smiles": "OC1OCCCC1O"}, {"compound_id": 2133472, "pref_name": "MK3207", "inchikey": "AZAANWYREOQRFB-SETSBSEESA-N", "inchi": "InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1", "smiles": "O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21"}, {"compound_id": 3204111, "pref_name": "UROPORPHYRIN", "inchikey": "MHLUUZPKDGLLIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H44N4O17/c45-30(46)5-1-16-21(10-35(55)56)28-15-26-18(3-7-32(49)50)23(12-37(59)60)39(43-26)40(61)38-19(4-8-33(51)52)22(11-36(57)58)29(44-38)14-25-17(2-6-31(47)48)20(9-34(53)54)27(42-25)13-24(16)41-28/h40-44,61H,1-15H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)", "smiles": "C(CC(=O)O)c1c(CC(=O)O)c2Cc3c(CCC(=O)O)c(CC(=O)O)c(C(c4c(CCC(=O)O)c(CC(=O)O)c(Cc5c(CCC(=O)O)c(CC(=O)O)c(Cc1[nH]2)[nH]5)[nH]4)O)[nH]3"}, {"compound_id": 3432396, "pref_name": "N,N'-(PROPANE-1,3-DIYL)BIS(4-METHYLBENZENESULFONAMIDE) ", "inchikey": "CPLSMCROYRDLCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O4S2/c1-14-4-8-16(9-5-14)24(20,21)18-12-3-13-19-25(22,23)17-10-6-15(2)7-11-17/h4-11,18-19H,3,12-13H2,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)NCCCNS(=O)(=O)c2ccc(C)cc2"}, {"compound_id": 3214933, "pref_name": "4,4'-ETHYLENEDI-3-TOLUIDINE", "inchikey": "ISESBQNCWCFFFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-11-9-15(17)7-5-13(11)3-4-14-6-8-16(18)10-12(14)2/h5-10H,3-4,17-18H2,1-2H3", "smiles": "Cc1c(CCc2c(C)cc(N)cc2)ccc(N)c1"}, {"compound_id": 3195617, "pref_name": "3,4-DIMETHYLANISOLE", "inchikey": "LVUBSVWMOWKPDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-7-4-5-9(10-3)6-8(7)2/h4-6H,1-3H3", "smiles": "COc1cc(C)c(C)cc1"}, {"compound_id": 3246100, "pref_name": "METHYL 3-OXOHEXANOATE", "inchikey": "SJPCQNABHNCLPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-3-4-6(8)5-7(9)10-2/h3-5H2,1-2H3", "smiles": "CCCC(=O)CC(=O)OC"}, {"compound_id": 3439663, "pref_name": "6-CHLORO-3-(4-METHOXYPHENYL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "GOJFGUJTIAYZJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN2O2/c1-26-17-10-8-16(9-11-17)24-20(14-5-3-2-4-6-14)23-19-12-7-15(22)13-18(19)21(24)25/h2-13H,1H3", "smiles": "COc1ccc(cc1)N2C(=O)c3cc(Cl)ccc3N=C2c4ccccc4"}, {"compound_id": 3230147, "pref_name": "2-METHOXYETHYL DIMETHYLOLCARBAMATE", "inchikey": "SKJLIATVTKHMNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO5/c1-11-2-3-12-6(10)7(4-8)5-9/h8-9H,2-5H2,1H3", "smiles": "COCCOC(=O)N(CO)CO"}, {"compound_id": 3432762, "pref_name": "(13AS,14S)-3,6,7-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-AMINE", "inchikey": "APVPVNBXIGXWDS-WMZHIEFXSA-N", "inchi": "InChI=1S/C23H26N2O3/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-25-8-4-5-19(25)23(24)22(14)18/h6-7,9-11,19,23H,4-5,8,12,24H2,1-3H3/t19-,23+/m0/s1", "smiles": "COc1ccc2c3[C@H](N)[C@@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3222251, "pref_name": "1,2-BIS(2-CHLOROPHENYL)HYDRAZINE", "inchikey": "IWKMQNKKYZERHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Cl2N2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8,15-16H", "smiles": "Clc1ccccc1NNc1ccccc1Cl"}, {"compound_id": 3209800, "pref_name": "5-METHYLTHIORIBOSE", "inchikey": "ACWASDPGAVYCNI-JKUQZMGJSA-N", "inchi": "InChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m0/s1", "smiles": "CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O"}, {"compound_id": 3255938, "pref_name": "3-METHYLDODECANAL", "inchikey": "DMUYDOMEUFYLKM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O/c1-3-4-5-6-7-8-9-10-13(2)11-12-14/h12-13H,3-11H2,1-2H3", "smiles": "O=CCC(C)CCCCCCCCC"}, {"compound_id": 3448549, "pref_name": "1-(3,5-DICHLOROPHENYL)-3,4-DIMETHYL-1H-PYRROLE-2,5-DIONE", "inchikey": "APDHLESCAVRSHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO2/c1-6-7(2)12(17)15(11(6)16)10-4-8(13)3-9(14)5-10/h3-5H,1-2H3", "smiles": "CC1=C(C)C(=O)N(C1=O)c2cc(Cl)cc(Cl)c2"}, {"compound_id": 3223745, "pref_name": "1-AMINO-4-((3-(DIMETHYLAMINO)PROPYL)AMINO)ANTHRAQUINONE", "inchikey": "HSUXHVCSOLJVDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O2/c1-22(2)11-5-10-21-15-9-8-14(20)16-17(15)19(24)13-7-4-3-6-12(13)18(16)23/h3-4,6-9,21H,5,10-11,20H2,1-2H3", "smiles": "CN(C)CCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(N)cc1"}, {"compound_id": 2321525, "pref_name": "LUCANTHONE HYDROCHLORIDE", "inchikey": "LAOOXBLMIJHMFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2OS.ClH/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20;/h6-11,21H,4-5,12-13H2,1-3H3;1H", "smiles": "CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12.Cl"}, {"compound_id": 3223646, "pref_name": "PENTADECAN-6-OL", "inchikey": "RNZYPFVHWLRVPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32O/c1-3-5-7-8-9-10-12-14-15(16)13-11-6-4-2/h15-16H,3-14H2,1-2H3", "smiles": "OC(CCCCC)CCCCCCCCC"}, {"compound_id": 2123163, "pref_name": "BENZNIDAZOLE", "inchikey": "CULUWZNBISUWAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)", "smiles": "O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1"}, {"compound_id": 3247815, "pref_name": "ALLYL GLUCOSINOLATE (SINIGRIN)", "inchikey": "PHZOWSSBXJXFOR-HOQQJHGQSA-N", "inchi": "InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1", "smiles": "C=CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3202715, "pref_name": "N-OCTYL-P-ANISIDINE", "inchikey": "BMIYEEFUOGMAEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO/c1-3-4-5-6-7-8-13-16-14-9-11-15(17-2)12-10-14/h9-12,16H,3-8,13H2,1-2H3", "smiles": "CCCCCCCCNc1ccc(OC)cc1"}, {"compound_id": 3440201, "pref_name": "METHYL N-(3-(2,6-DICHLOROBENZOYL)-1-(4-FLUOROPHENYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "FOEIUWHXXQRFST-BHGWPJFGSA-N", "inchi": "InChI=1S/C19H17Cl2FN4O4S2/c1-11(31-3)24-30-19(29)25(2)32-26(13-9-7-12(22)8-10-13)18(28)23-17(27)16-14(20)5-4-6-15(16)21/h4-10H,1-3H3,(H,23,27,28)/b24-11+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1c(Cl)cccc1Cl)c2ccc(F)cc2)\\C"}, {"compound_id": 3218548, "pref_name": "[[P-(BENZYLOXY)PHENOXY]METHYL]OXIRANE", "inchikey": "BYDXZYUGDXYSJY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16O3/c1-2-4-13(5-3-1)10-17-14-6-8-15(9-7-14)18-11-16-12-19-16/h1-9,16H,10-12H2", "smiles": "O(C1=CC=C(OCC2OC2)C=C1)CC=3C=CC=CC3"}, {"compound_id": 3460198, "pref_name": "3-(4-CHLOROPHENYL)-4-(4-NITROPHENYL)ISOTHIOCHROMENO[3,4-E][1,2]OXAZINE", "inchikey": "KTKUOXACFRMWJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13ClN2O3S/c24-17-9-5-15(6-10-17)21-20(14-7-11-18(12-8-14)26(27)28)23-22(29-25-21)19-4-2-1-3-16(19)13-30-23/h1-13H", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=C3SC=C4C=CC=CC4=C3ON=C2c5ccc(Cl)cc5"}, {"compound_id": 3453691, "pref_name": "2-(5,7-DICHLORO-1H-INDOL-3-YL)-2-METHYLPROPANOIC ACID", "inchikey": "WDEYUKPYAMOHRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11Cl2NO2/c1-12(2,11(16)17)8-5-15-10-7(8)3-6(13)4-9(10)14/h3-5,15H,1-2H3,(H,16,17)", "smiles": "CC(C)(C(=O)O)c1c[nH]c2c(Cl)cc(Cl)cc12"}, {"compound_id": 3257236, "pref_name": "PENTAERYTHRITYL TET- RAABIETATE", "inchikey": "BQSWWPVLPPRSPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C85H124O8/c1-53(2)57-21-29-65-61(45-57)25-33-69-77(65,9)37-17-41-81(69,13)73(86)90-49-85(50-91-74(87)82(14)42-18-38-78(10)66-30-22-58(54(3)4)46-62(66)26-34-70(78)82,51-92-75(88)83(15)43-19-39-79(11)67-31-23-59(55(5)6)47-63(67)27-35-71(79)83)52-93-76(89)84(16)44-20-40-80(12)68-32-24-60(56(7)8)48-64(68)28-36-72(80)84/h25-28,45-48,53-56,65-72H,17-24,29-44,49-52H2,1-16H3/t65-,66-,67-,68-,69+,70+,71+,72+,77+,78+,79+,80+,81+,82+,83+,84+/m0/s1", "smiles": "CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OCC(COC(=O)[C@]4(C)CCC[C@]5(C)[C@H]6CCC(=CC6=CC[C@@H]45)C(C)C)(COC(=O)[C@]7(C)CCC[C@]8(C)[C@H]9CCC(=CC9=CC[C@@H]78)C(C)C)COC(=O)[C@]%10(C)CCC[C@]%11(C)[C@H]%12CCC(=CC%12=CC[C@@H]%10%11)C(C)C)[C@H]2CC1"}, {"compound_id": 3437062, "pref_name": "TERT-BUTYL 1-(BIPHENYL-4-YLMETHYL)-6,8-DIMETHOXY-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE", "inchikey": "TXYGJHYJKGQCQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33NO4/c1-29(2,3)34-28(31)30-16-15-23-18-24(32-4)19-26(33-5)27(23)25(30)17-20-11-13-22(14-12-20)21-9-7-6-8-10-21/h6-14,18-19,25H,15-17H2,1-5H3", "smiles": "COc1cc2CCN(C(Cc3ccc(cc3)c4ccccc4)c2c(OC)c1)C(=O)OC(C)(C)C"}, {"compound_id": 3254504, "pref_name": "3-METHOXY-2-NITROBENZOIC ACID", "inchikey": "YMOMYSDAOXOCID-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO5/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4H,1H3,(H,10,11)", "smiles": "COc1cccc(C(=O)O)c1[N+](=O)[O-]"}, {"compound_id": 3434854, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-4-(4-METHOXYPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)BUT-3-EN-2-OL", "inchikey": "JNVMDJHNPLPKAE-OUKQBFOZSA-N", "inchi": "InChI=1S/C25H21Cl2N3O3/c1-32-20-6-2-18(3-7-20)12-13-25(31,15-30-17-28-16-29-30)23-11-10-22(14-24(23)27)33-21-8-4-19(26)5-9-21/h2-14,16-17,31H,15H2,1H3/b13-12+", "smiles": "COc1ccc(\\C=C\\C(O)(Cn2cncn2)c3ccc(Oc4ccc(Cl)cc4)cc3Cl)cc1"}, {"compound_id": 3234400, "pref_name": "ANTIMONY TRIACETATE", "inchikey": "JVLRYPRBKSMEBF-UHFFFAOYSA-K", "inchi": "InChI=1S/3C2H4O2.Sb/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3", "smiles": "[Sb+3].CC([O-])=O.CC([O-])=O.CC([O-])=O"}, {"compound_id": 3429570, "pref_name": "3-[5-(BENZYLMETHYLAMINO)PENTYLOXY]XANTHEN-9-ONE ", "inchikey": "NDUSIOVFIPORBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27NO3/c1-27(19-20-10-4-2-5-11-20)16-8-3-9-17-29-21-14-15-23-25(18-21)30-24-13-7-6-12-22(24)26(23)28/h2,4-7,10-15,18H,3,8-9,16-17,19H2,1H3", "smiles": "CN(CCCCCOc1ccc2C(=O)c3ccccc3Oc2c1)Cc4ccccc4"}, {"compound_id": 3459649, "pref_name": "9-METHYL-12(H)-QUINO[3,4-B][1,4]BENZOTHIAZINE", "inchikey": "GSHHPMXCYJIXTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2S/c1-10-6-7-13-14(8-10)19-15-9-17-12-5-3-2-4-11(12)16(15)18-13/h2-9,18H,1H3", "smiles": "Cc1ccc2Nc3c(Sc2c1)cnc4ccccc34"}, {"compound_id": 2321060, "pref_name": "OZAGREL", "inchikey": "SHZKQBHERIJWAO-AATRIKPKSA-N", "inchi": "InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+", "smiles": "O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1"}, {"compound_id": 3211998, "pref_name": "NONANEDIYL DIACETATE", "inchikey": "ZALVGSSYVAPZDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-4-5-6-7-8-9-10-13(16-11(2)14)17-12(3)15/h13H,4-10H2,1-3H3", "smiles": "CCCCCCCCC(OC(C)=O)OC(C)=O"}, {"compound_id": 3442741, "pref_name": "N1-(((3AR,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)METHYL)-N7-(((3AS,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)METHYL)HEPTANE-1,7-DIAMINE", "inchikey": "GWOKPLIRIZBPPP-RJYKELPLSA-N", "inchi": "InChI=1S/C37H54N2O8/c1-36(2)44-32-30(40-24-26-16-10-8-11-17-26)28(42-34(32)46-36)22-38-20-14-6-5-7-15-21-39-23-29-31(41-25-27-18-12-9-13-19-27)33-35(43-29)47-37(3,4)45-33/h8-13,16-19,28-35,38-39H,5-7,14-15,20-25H2,1-4H3/t28?,29?,30-,31+,32+,33-,34+,35-", "smiles": "CC1(C)O[C@@H]2OC(CNCCCCCCCNCC3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc5ccccc5)[C@@H](OCc6ccccc6)[C@@H]2O1"}, {"compound_id": 3460306, "pref_name": "2-[2-[4-(4-CHLOROPHENYL)PIPERAZIN-1-YL]ETHYL]-6-PHENYLPYRIDAZIN-3(2H)-ONE", "inchikey": "VCODTSDTELJOTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN4O/c23-19-6-8-20(9-7-19)26-15-12-25(13-16-26)14-17-27-22(28)11-10-21(24-27)18-4-2-1-3-5-18/h1-11H,12-17H2", "smiles": "Clc1ccc(cc1)N2CCN(CCN3N=C(C=CC3=O)c4ccccc4)CC2"}, {"compound_id": 3446627, "pref_name": "2-BROMO-3,3-DIMETHYL-N-(5-METHYL-1,3,4-THIADIAZOL-2-YL)BUTANAMIDE", "inchikey": "GBYKNXVJHFYUKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14BrN3OS/c1-5-12-13-8(15-5)11-7(14)6(10)9(2,3)4/h6H,1-4H3,(H,11,13,14)", "smiles": "Cc1nnc(NC(=O)C(Br)C(C)(C)C)s1"}, {"compound_id": 3195925, "pref_name": "BENZENEMETHANOL, .ALPHA.-METHYL-.ALPHA.-PHENYL-", "inchikey": "GIMDPFBLSKQRNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,15H,1H3", "smiles": "CC(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3445105, "pref_name": "2-(PHENYLSULFONYL)ETHYL 3,4-DICHLOROBENZOATE", "inchikey": "DJGOSMFWLDUPGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2O4S/c16-13-7-6-11(10-14(13)17)15(18)21-8-9-22(19,20)12-4-2-1-3-5-12/h1-7,10H,8-9H2", "smiles": "Clc1ccc(cc1Cl)C(=O)OCCS(=O)(=O)c2ccccc2"}, {"compound_id": 3237595, "pref_name": "3-METHYL UNDECANE", "inchikey": "HTZWVZNRDDOFEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3", "smiles": "CCCCCCCCC(C)CC"}, {"compound_id": 3457660, "pref_name": "N-(1,2-DIHYDRO-1,2-DIOXONAPHTHALEN-4-YL)PROPIONAMIDE", "inchikey": "KUILINSBTLODKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c1-2-12(16)14-10-7-11(15)13(17)9-6-4-3-5-8(9)10/h3-7H,2H2,1H3,(H,14,16)", "smiles": "CCC(=O)NC1=CC(=O)C(=O)c2ccccc12"}, {"compound_id": 3454194, "pref_name": "2-(3-((4-CHLORO-2-METHYLPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "VPMKTYSAKJDJJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClNO3/c1-12-9-15(19)7-8-16(12)23-11-13-5-4-6-14(10-13)17(22-3)18(21)20-2/h4-10,17H,11H2,1-3H3,(H,20,21)", "smiles": "CNC(=O)C(OC)c1cccc(COc2ccc(Cl)cc2C)c1"}, {"compound_id": 3433561, "pref_name": "3-(2-METHOXYPHENYLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "JYCUHIBRGGVOBC-LVWGJNHUSA-N", "inchi": "InChI=1S/C23H34N4O2S/c1-29-20-14-10-9-13-19(20)25-22-26-27-23(30-22)16-11-7-5-3-2-4-6-8-15-21(28)24-18-12-17-23/h9-10,13-14H,2-8,11-12,15-18H2,1H3,(H,24,28)/b25-22-", "smiles": "COc1ccccc1\\N=C\\2/SC3(CCCCCCCCCCC(=O)NCCC3)N=N2"}, {"compound_id": 3222459, "pref_name": "2,3',4',6-TETRACHLOROBIPHENYL", "inchikey": "WYVBETQIUHPLFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-8-5-4-7(6-11(8)16)12-9(14)2-1-3-10(12)15/h1-6H", "smiles": "ClC1=CC=CC(Cl)=C1C1=CC(Cl)=C(Cl)C=C1"}, {"compound_id": 3256271, "pref_name": "1,4,5,8-TETRAKIS((4-(1,1-DIMETHYLETHYL)PHENYL)THIO)ANTHRAQUINONE", "inchikey": "PQCMPESVEIOFCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H56O2S4/c1-51(2,3)33-13-21-37(22-14-33)57-41-29-30-42(58-38-23-15-34(16-24-38)52(4,5)6)46-45(41)49(55)47-43(59-39-25-17-35(18-26-39)53(7,8)9)31-32-44(48(47)50(46)56)60-40-27-19-36(20-28-40)54(10,11)12/h13-32H,1-12H3", "smiles": "CC(C)(C)c1ccc(Sc2ccc(Sc3ccc(cc3)C(C)(C)C)c3c2C(=O)c2c(Sc4ccc(cc4)C(C)(C)C)ccc(Sc4ccc(cc4)C(C)(C)C)c2C3=O)cc1"}, {"compound_id": 3246167, "pref_name": "MERCURY", "inchikey": "QSHDDOUJBYECFT-UHFFFAOYSA-N", "inchi": "InChI=1S/Hg", "smiles": "[Hg]"}, {"compound_id": 3452414, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIISOPROPYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "AXPJMLFGPWGBER-HQKDKDJQSA-N", "inchi": "InChI=1S/C25H40N2O2/c1-15(2)27(16(3)4)23(29)21-8-7-19-18-14-26-22-13-17(28)9-11-25(22,6)20(18)10-12-24(19,21)5/h13,15-16,18-21,26H,7-12,14H2,1-6H3/t18-,19-,20-,21+,24-,25+/m0/s1", "smiles": "CC(C)N(C(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3216852, "pref_name": "OCTYL DECYL PHTHALATE", "inchikey": "LVAGMBHLXLZJKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCCCCCC"}, {"compound_id": 3201956, "pref_name": "ACETAMIDE, N-(2-NITROPHENYL)-", "inchikey": "BUNFNRVLMKHKIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O3/c1-6(11)9-7-4-2-3-5-8(7)10(12)13/h2-5H,1H3,(H,9,11)", "smiles": "CC(=O)Nc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3233075, "pref_name": "AKUAMMICINE", "inchikey": "AGZMFTKKLPHOMT-DUJTVWLASA-N", "inchi": "InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1", "smiles": "C/C=C1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC"}, {"compound_id": 3260714, "pref_name": "DILMEFONE", "inchikey": "HIPIFFZGPOCRPX-ZZXKWVIFSA-N", "inchi": "InChI=1S/C16H15NO3/c1-19-13-4-5-14(16(11-13)20-2)15(18)6-3-12-7-9-17-10-8-12/h3-11H,1-2H3/b6-3+", "smiles": "COc1ccc(C(=O)C=Cc2ccncc2)c(OC)c1"}, {"compound_id": 3247924, "pref_name": "HEXAHYDRO-2H-AZOCINE-1-ETHYLAMINE", "inchikey": "ZFGCHESRGLETHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20N2/c10-6-9-11-7-4-2-1-3-5-8-11/h1-10H2", "smiles": "NCCN1CCCCCCC1"}, {"compound_id": 3246878, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(4-OXO-2-PHENYLCHROMEN-3-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "VEKBKNOLQIUOFC-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O9/c22-13-11-8-4-5-9-12(11)28-17(10-6-2-1-3-7-10)18(13)29-21-16(25)14(23)15(24)19(30-21)20(26)27/h1-9,14-16,19,21,23-25H,(H,26,27)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1ccc(cc1)c1c(c(=O)c2ccccc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3211973, "pref_name": "ARACHIDYL-BEHENYL AMIDE", "inchikey": "KGRCFOJNNSTSIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H85NO/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42(44)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3,(H,43,44)", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3196395, "pref_name": "N,N-BIS(2-CHLOROPROPYL)-P-TOLUENESULPHONAMIDE", "inchikey": "FQOGAIVBWOJCFU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19Cl2NO2S/c1-10-4-6-13(7-5-10)19(17,18)16(8-11(2)14)9-12(3)15/h4-7,11-12H,8-9H2,1-3H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)C)N(CC(Cl)C)CC(Cl)C"}, {"compound_id": 3238104, "pref_name": "1-ACETYLIMIDAZOLIDINE-2-THIONE", "inchikey": "JJWACYUTERPMBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O2/c1-4(8)7-3-2-6-5(7)9/h2-3H2,1H3,(H,6,9)", "smiles": "CC(=O)N1CCNC1=O"}, {"compound_id": 3429590, "pref_name": "(R)-2-((2-(3-AMINOPIPERIDIN-1-YL)-4-OXOQUINAZOLIN-3(4H)-YL)METHYL)BENZONITRILE ", "inchikey": "OYNURZXTLNNKAP-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1", "smiles": "N[C@@H]1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N"}, {"compound_id": 3234787, "pref_name": "VINYL 1H,1H,3H-PERFLUOROPROPYL ETHER", "inchikey": "ULEAHVRSLJRGPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6F4O/c1-2-10-3-5(8,9)4(6)7/h2,4H,1,3H2", "smiles": "FC(F)C(F)(F)COC=C"}, {"compound_id": 3224651, "pref_name": "4,4'-(1-METHYLDECYLIDENE)BISPHENOL", "inchikey": "LKOGRXMNXYBFBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32O2/c1-3-4-5-6-7-8-9-18-23(2,19-10-14-21(24)15-11-19)20-12-16-22(25)17-13-20/h10-17,24-25H,3-9,18H2,1-2H3", "smiles": "CCCCCCCCCC(C)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3440805, "pref_name": "CIS-(R)-3-CHLORO-1,3-DIMETHYL-N-[1-(2-NAPTHYL)ETHYL]CYCLO-BUTANECARBOXAMIDE", "inchikey": "GFYPTGUXPNWVLH-ZNOIYHFQSA-N", "inchi": "InChI=1S/C19H22ClNO/c1-13(21-17(22)18(2)11-19(3,20)12-18)15-9-8-14-6-4-5-7-16(14)10-15/h4-10,13H,11-12H2,1-3H3,(H,21,22)/t13-,18-,19+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1)c2ccc3ccccc3c2"}, {"compound_id": 3200745, "pref_name": "1-[2-[[4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-M-TOLYL]ETHYLAMINO]ETHYL]PYRIDINIUM CHLORIDE", "inchikey": "BZSGZDPYHAANQD-UHFFFAOYSA-M", "inchi": "InChI=1/C22H22BrN6O4.ClH/c1-3-27(12-11-26-9-5-4-6-10-26)17-7-8-20(16(2)13-17)24-25-22-19(23)14-18(28(30)31)15-21(22)29(32)33;/h4-10,13-15H,3,11-12H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].O=[N+]([O-])C1=CC(Br)=C(N=NC2=CC=C(C=C2C)N(CC)CC[N+]=3C=CC=CC3)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3223873, "pref_name": "9-DEAZAINOSINE", "inchikey": "WKDMPDYUJKSXBW-KBHCAIDQSA-N", "inchi": "InChI=1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9-,10+/m1/s1", "smiles": "O=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12"}, {"compound_id": 3455557, "pref_name": "2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)-N-(2-(2,2,2-TRIFLUOROETHOXY)ETHYL)ACETAMIDE", "inchikey": "HDKWZRNFEMFUEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClF3NO2/c1-12(2)15(13-6-4-3-5-7-13)21(14(22)10-17)8-9-23-11-16(18,19)20/h3-7H,8-11H2,1-2H3", "smiles": "CC(=C(N(CCOCC(F)(F)F)C(=O)CCl)c1ccccc1)C"}, {"compound_id": 3432854, "pref_name": "METHYL 6-METHOXYCARBAZOLE-3-CARBOXYLATE", "inchikey": "ANFDUFMLLFNVTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3/c1-18-10-4-6-14-12(8-10)11-7-9(15(17)19-2)3-5-13(11)16-14/h3-8,16H,1-2H3", "smiles": "COC(=O)c1ccc2[nH]c3ccc(OC)cc3c2c1"}, {"compound_id": 3234357, "pref_name": "2,2,2-TRIFLUOROETHYL TRICHLOROMETHANESULPHONATE", "inchikey": "GOIWZZQXWJVDOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2Cl3F3O3S/c4-3(5,6)13(10,11)12-1-2(7,8)9/h1H2", "smiles": "FC(F)(F)COS(=O)(=O)C(Cl)(Cl)Cl"}, {"compound_id": 3227229, "pref_name": "DIAZENE, BIS(1,1-DIMETHYLPROPYL)-", "inchikey": "ZGXHUGQEDPPKGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N2/c1-7-9(3,4)11-12-10(5,6)8-2/h7-8H2,1-6H3/b12-11+", "smiles": "CCC(C)(C)N=NC(C)(C)CC"}, {"compound_id": 3444645, "pref_name": "2-(PIPERIDIN-1-YL)CYCLOHEXYL ACETATE", "inchikey": "VNDGSLDSEDHJLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23NO2/c1-11(15)16-13-8-4-3-7-12(13)14-9-5-2-6-10-14/h12-13H,2-10H2,1H3", "smiles": "CC(=O)OC1CCCCC1N2CCCCC2"}, {"compound_id": 3447530, "pref_name": "RAC-1-(2-(2,4-DICHLOROPHENYL)-3-(3-METHYLBUT-2-ENYLOXY)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "AJCYBCLULNUJKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19Cl2N3O/c1-12(2)5-6-22-9-13(8-21-11-19-10-20-21)15-4-3-14(17)7-16(15)18/h3-5,7,10-11,13H,6,8-9H2,1-2H3", "smiles": "CC(=CCOCC(Cn1cncn1)c2ccc(Cl)cc2Cl)C"}, {"compound_id": 3436537, "pref_name": "2-(DIBUTYLAMINO)-N-(3-MERCAPTO-5-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOL-4-YL)ACETAMIDE", "inchikey": "SZWYWWCKEQCCGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N5O2S/c1-4-6-12-23(13-7-5-2)14-17(25)22-24-18(20-21-19(24)27)15-8-10-16(26-3)11-9-15/h8-11H,4-7,12-14H2,1-3H3,(H,21,27)(H,22,25)", "smiles": "CCCCN(CCCC)CC(=O)Nn1c(S)nnc1c2ccc(OC)cc2"}, {"compound_id": 3252047, "pref_name": "BUTANE, 2-IODO-2-METHYL-", "inchikey": "NWRZTQFWFPLHHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11I/c1-4-5(2,3)6/h4H2,1-3H3", "smiles": "CCC(C)(C)I"}, {"compound_id": 3230127, "pref_name": "2-AMINO-5-CHLOROPYRIDINE", "inchikey": "MAXBVGJEFDMHNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)", "smiles": "Nc1ccc(Cl)cn1"}, {"compound_id": 3222263, "pref_name": "1-(5-TETRAZOLYL)-4-GUANYL TETRAZENE HYDRATE", "inchikey": "REHXZJOFCQVILJ-DHZHZOJOSA-N", "inchi": "InChI=1S/C2H6N10/c3-1(4)12(5)11-8-2-6-9-10-7-2/h2H,5H2,(H3,3,4)/b11-8+", "smiles": "O.NN(NN=C1N=NN=N1)C(N)=N"}, {"compound_id": 3256519, "pref_name": "9H-FLUOREN-9-AMINE HYDROCHLORIDE", "inchikey": "SYKJOJSYQSVNOM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11N.ClH/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;/h1-8,13H,14H2;1H", "smiles": "Cl.NC1C=2C=CC=CC2C=3C=CC=CC31"}, {"compound_id": 3253344, "pref_name": "4-METHOXY-2-METHYLBUTAN-2-OL", "inchikey": "LHUPIZXVJQEKCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2/c1-6(2,7)4-5-8-3/h7H,4-5H2,1-3H3", "smiles": "COCCC(C)(C)O"}, {"compound_id": 3460681, "pref_name": "4-(4-OXOCHROMAN-2-YL)PHENYL PHENYLCARBAMATE", "inchikey": "QIZOOAIDPINZAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17NO4/c24-19-14-21(27-20-9-5-4-8-18(19)20)15-10-12-17(13-11-15)26-22(25)23-16-6-2-1-3-7-16/h1-13,21H,14H2,(H,23,25)", "smiles": "O=C(Nc1ccccc1)Oc2ccc(cc2)C3CC(=O)c4ccccc4O3"}, {"compound_id": 3202447, "pref_name": "4,4'-(METHYLENEBIS(METHYLIMINO))BIS(1,2-DIHYDRO-1,5-DIMETHYL-2-PHENYL-3H-PYRAZOL-3-ONE)", "inchikey": "GEFDLFMKEPTYLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N6O2/c1-18-22(24(32)30(28(18)5)20-13-9-7-10-14-20)26(3)17-27(4)23-19(2)29(6)31(25(23)33)21-15-11-8-12-16-21/h7-16H,17H2,1-6H3", "smiles": "CN(CN(C)c1c(C)n(C)n(c1=O)c1ccccc1)c1c(C)n(C)n(c1=O)c1ccccc1"}, {"compound_id": 3236497, "pref_name": "CHEIROSIDE A", "inchikey": "ZBNBSIKYLONGAI-CCECJFCVSA-N", "smiles": "CC1C(C(C(C(O1)O)O)O)OCC2C(C(C(C(O2)OC3CCC4(C(C3)CCC5C4CCC6(C5(CCC6C7=CC(=O)OC7)O)C)C)O)O)O"}, {"compound_id": 3235453, "pref_name": "EPIANDROSTERONE", "inchikey": "QGXBDMJGAMFCBF-LUJOEAJASA-N", "inchi": "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O"}, {"compound_id": 3229669, "pref_name": "4-METHOXYISOPHTHALIC ACID", "inchikey": "JIICYHFLIOGGHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)", "smiles": "COc1ccc(cc1C(=O)O)C(=O)O"}, {"compound_id": 3246383, "pref_name": "2-[[(2,3-DICHLOROPHENYL)METHYL]AMINO]ETHANOL HYDROCHLORIDE", "inchikey": "SUKDCMQPGWYAEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11Cl2NO.ClH/c10-8-3-1-2-7(9(8)11)6-12-4-5-13;/h1-3,12-13H,4-6H2;1H", "smiles": "Cl.ClC1=CC=CC(=C1Cl)CNCCO"}, {"compound_id": 3214176, "pref_name": "ACETAMIDE, N-(4-FORMYLPHENYL)-", "inchikey": "SKLUWKYNZNXSLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12)", "smiles": "CC(=O)NC1=CC=C(C=C1)C=O"}, {"compound_id": 2322249, "pref_name": "NAZARTINIB", "inchikey": "IOMMMLWIABWRKL-WUTDNEBXSA-N", "inchi": "InChI=1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m1/s1", "smiles": "Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1"}, {"compound_id": 3211762, "pref_name": "1-NONANOL", "inchikey": "ZWRUINPWMLAQRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3", "smiles": "CCCCCCCCCO"}, {"compound_id": 3255937, "pref_name": "PIPERIDINE-2-METHYLAMINE", "inchikey": "RHPBLLCTOLJFPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2", "smiles": "NCC1CCCCN1"}, {"compound_id": 3238708, "pref_name": "2,6-BIS-O-(3-NITROPROPANOYL)HEXOPYRANOSE (CORONARIAN)", "inchikey": "VDUXCWJUZIOGJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(12(19)25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2", "smiles": "C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC(=O)CC[N+](=O)[O-])O)O"}, {"compound_id": 3227663, "pref_name": "BENZONITRILE, 4-[[(4-PENTYLPHENYL)METHYLENE]AMINO]-", "inchikey": "FCQPUXSTFWFVHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2/c1-2-3-4-5-16-6-8-18(9-7-16)15-21-19-12-10-17(14-20)11-13-19/h6-13,15H,2-5H2,1H3/b21-15+", "smiles": "CCCCCc1ccc(C=Nc2ccc(cc2)C#N)cc1"}, {"compound_id": 3255482, "pref_name": "1-BENZHYDRYL-4-((4-METHOXY-3-NITROPHENYL)METHYL)PIPERAZINE", "inchikey": "GDMKQKMDYSNLQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27N3O3/c1-31-24-13-12-20(18-23(24)28(29)30)19-26-14-16-27(17-15-26)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25H,14-17,19H2,1H3", "smiles": "COc1c(cc(CN2CCN(CC2)C(c2ccccc2)c2ccccc2)cc1)[N+](=O)[O-]"}, {"compound_id": 3447813, "pref_name": "2-(4-FLUOROPHENYL)-1-(1H-1,2,3-TRIAZOL-1-YL)-3-(TRIMETHYLSILYL)PROPAN-2-OL", "inchikey": "KFCVKOAWTUJWOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20FN3OSi/c1-20(2,3)11-14(19,10-18-9-8-16-17-18)12-4-6-13(15)7-5-12/h4-9,19H,10-11H2,1-3H3", "smiles": "C[Si](C)(C)CC(O)(Cn1ccnn1)c2ccc(F)cc2"}, {"compound_id": 2124646, "pref_name": "METHYLPREDNISOLONE", "inchikey": "VHRSUDSXCMQTMA-PJHHCJLFSA-N", "inchi": "InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12"}, {"compound_id": 3195487, "pref_name": "S-[(1R,2S)-1-(2-CHLOROPHENYL)-2-(4-FLUOROPHENYL)-1-HYDROXY-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-YL]-L-CYSTEINE", "inchikey": "HPPQENYNPCPJDE-NLWGTHIKSA-N", "inchi": "InChI=1S/C20H20ClFN4O3S/c21-16-4-2-1-3-15(16)18(27)20(10-26-12-24-11-25-26,30-9-17(23)19(28)29)13-5-7-14(22)8-6-13/h1-8,11-12,17-18,27H,9-10,23H2,(H,28,29)/t17-,18+,20+/m0/s1", "smiles": "N[C@@H](CS[C@@](CN1C=NC=N1)([C@H](O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(O)=O"}, {"compound_id": 3429091, "pref_name": "4-ACETYL-1-(4-(BUT-2-YNYLOXY)PHENYLSULFONYL)-N-HYDROXY-1,4-DIAZEPANE-2-CARBOXAMIDE ", "inchikey": "VMMAOHBHWSKMLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O6S/c1-3-4-12-27-15-6-8-16(9-7-15)28(25,26)21-11-5-10-20(14(2)22)13-17(21)18(23)19-24/h6-9,17,24H,5,10-13H2,1-2H3,(H,19,23)", "smiles": "CC#CCOc1ccc(cc1)S(=O)(=O)N2CCCN(CC2C(=O)NO)C(=O)C"}, {"compound_id": 3446125, "pref_name": "4-BENZOYL-1-(4-CHLOROCARBONYL-PHENYL)-5-PHENYL-1H-PYRAZOLE-3-CARBONYLCHLORIDE", "inchikey": "HBELNVLXQHOUTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14Cl2N2O3/c25-23(30)17-11-13-18(14-12-17)28-21(15-7-3-1-4-8-15)19(20(27-28)24(26)31)22(29)16-9-5-2-6-10-16/h1-14H", "smiles": "ClC(=O)c1ccc(cc1)n2nc(C(=O)Cl)c(C(=O)c3ccccc3)c2c4ccccc4"}, {"compound_id": 3448446, "pref_name": "2-CHLORO-5-((2-(1-NITRO-2-(PROP-2-YNYLTHIO)ETHYLIDENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "PHWDLXVPHXZAQH-WYMLVPIESA-N", "inchi": "InChI=1S/C14H15ClN4O2S/c1-2-7-22-10-12(19(20)21)14-16-5-6-18(14)9-11-3-4-13(15)17-8-11/h1,3-4,8,16H,5-7,9-10H2/b14-12+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\CSCC#C"}, {"compound_id": 3433466, "pref_name": "(1S,4S,5R,9S,10R,13R)-5,9-DIMETHYL-14-METHYLIDENE-N-PHENYLTETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECANE-5-CARBOXAMIDE", "inchikey": "UJQKWKMEJYDCJG-QNTKNVPOSA-N", "inchi": "InChI=1S/C26H35NO/c1-18-16-26-15-12-21-24(2,22(26)11-10-19(18)17-26)13-7-14-25(21,3)23(28)27-20-8-5-4-6-9-20/h4-6,8-9,19,21-22H,1,7,10-17H2,2-3H3,(H,27,28)/t19?,21-,22-,24+,25+,26+/m0/s1", "smiles": "C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@H](CC[C@@H]23)C(=C)C4)C(=O)Nc5ccccc5"}, {"compound_id": 2123334, "pref_name": "CARGLUMIC ACID", "inchikey": "LCQLHJZYVOQKHU-VKHMYHEASA-N", "inchi": "InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1", "smiles": "NC(=O)N[C@@H](CCC(=O)O)C(=O)O"}, {"compound_id": 3455115, "pref_name": "N-(4-TERT-BUTYLBENZYL)-2-PHENYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "CQTDGKBBTMZDJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O/c1-24(2,3)18-14-12-17(13-15-18)16-25-23(28)22-20-10-7-11-21(20)26-27(22)19-8-5-4-6-9-19/h4-6,8-9,12-15H,7,10-11,16H2,1-3H3,(H,25,28)", "smiles": "CC(C)(C)c1ccc(CNC(=O)c2c3CCCc3nn2c4ccccc4)cc1"}, {"compound_id": 3210986, "pref_name": "1H-INDAZOL-6-OL", "inchikey": "NUYZVDBIVNOTSC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6N2O/c10-6-2-1-5-4-8-9-7(5)3-6/h1-4,10H,(H,8,9)", "smiles": "OC=1C=CC2=CNN=C2C1"}, {"compound_id": 2319403, "pref_name": "GLPG-0187", "inchikey": "CXHCNOMGODVIKB-VWLOTQADSA-N", "inchi": "InChI=1S/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/t25-/m0/s1", "smiles": "COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1"}, {"compound_id": 3220199, "pref_name": "4,4'-DIFLUOROBENZOPHENONE", "inchikey": "LSQARZALBDFYQZ-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C19H19N7S/c1-11-7-8-14-15(9-11)23-19(22-14)27-10-16-24-17(20)26-18(25-16)21-13-6-4-3-5-12(13)2/h3-9H,10H2,1-2H3,(H,22,23)(H3,20,21,24,25,26)", "smiles": "Cc1ccc2[nH]c(SCc3nc(N)nc(Nc4ccccc4C)n3)nc2c1"}, {"compound_id": 3209044, "pref_name": "N,N-DIMETHYL-N-(3-(TRIMETHOXYSILYL)PROPYL) OCTADECAN-1-AMINIUM CHLORIDE", "inchikey": "WSFMFXQNYPNYGG-UHFFFAOYSA-M", "inchi": "InChI=1/C26H58NO3Si.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(2,3)25-23-26-31(28-4,29-5)30-6;/h7-26H2,1-6H3;1H/q+1;/p-1", "smiles": "[Cl-].O(C)[Si](OC)(OC)CCC[N+](C)(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3207387, "pref_name": "FLUMETHASONE ACETATE", "inchikey": "ISSQQUKLQJHHOR-OSNGSNEUSA-N", "inchi": "InChI=1S/C24H30F2O6/c1-12-7-15-16-9-18(25)17-8-14(28)5-6-21(17,3)23(16,26)19(29)10-22(15,4)24(12,31)20(30)11-32-13(2)27/h5-6,8,12,15-16,18-19,29,31H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21+,22+,23+,24+/m1/s1", "smiles": "O=C(OCC(=O)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(C(=C/C(=O)C=C1)[C@@H](F)C[C@H]4[C@@H]2C[C@H]3C)C)C)C"}, {"compound_id": 3236473, "pref_name": "1-(2-HYDROXYETHYL)-2,2,6,6-TETRAMETHYL-4-PIPERIDINOL", "inchikey": "STEYNUVPFMIUOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3", "smiles": "CC1(C)CC(O)CC(C)(C)N1CCO"}, {"compound_id": 3218665, "pref_name": "PRAZARELIX", "inchikey": "PYYCUOLYHUDPHX-SURDQYEBSA-N", "inchi": "InChI=1S/C80H102ClN23O12/c1-44(2)34-63(94-68(109)58(84)37-48-20-27-55(28-21-48)92-78-96-76(87)98-100-78)72(113)103(70(111)60(86)38-49-22-29-56(30-23-49)93-79-97-77(88)99-101-79)75(116)80(67(108)57(83)36-47-18-25-54(81)26-19-47,41-66(107)62(91-46(5)106)40-50-17-24-52-13-6-7-14-53(52)35-50)104(73(114)64(43-105)95-69(110)59(85)39-51-12-10-32-89-42-51)74(115)65-16-11-33-102(65)71(112)61(90-45(3)4)15-8-9-31-82/h6-7,10,12-14,17-30,32,35,42,44-45,57-65,90,105H,8-9,11,15-16,31,33-34,36-41,43,82-86H2,1-5H3,(H,91,106)(H,94,109)(H,95,110)(H4,87,92,96,98,100)(H4,88,93,97,99,101)/t57-,58-,59-,60+,61+,62-,63+,64+,65+,80+/m1/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N(C(=O)[C@@H](N)Cc3ccc(Nc4n[nH]c(N)n4)cc3)C(=O)[C@@](CC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(C)=O)(N(C(=O)[C@H](CO)NC(=O)[C@H](N)Cc7cccnc7)C(=O)[C@@H]8CCCN8C(=O)[C@H](CCCCN)NC(C)C)C(=O)[C@H](N)Cc9ccc(Cl)cc9"}, {"compound_id": 3213672, "pref_name": "4-ALLYL-2-METHOXYPHENYL HEPTANOATE", "inchikey": "SSZHJUHMUSGBLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O3/c1-4-6-7-8-10-17(18)20-15-12-11-14(9-5-2)13-16(15)19-3/h5,11-13H,2,4,6-10H2,1,3H3", "smiles": "CCCCCCC(=O)Oc1c(OC)cc(CC=C)cc1"}, {"compound_id": 3206238, "pref_name": "12:2 FLUOROTELOMER UNSATURATED ALDEHYDE", "inchikey": "TWRHWDHUEHAXHU-IWQZZHSRSA-N", "inchi": "InChI=1S/C14H2F24O/c15-3(1-2-39)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)38/h1-2H/b3-1-", "smiles": "FC(F)(C(F)(C(F)(F)F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C/C=O"}, {"compound_id": 3447230, "pref_name": "(+/-)-1-DIMETHYLAMINO-2-NITRO-1-{N-METHYL-((TETRAHYDRO-3-FURYL)METHYL)AMINO}ETHYLENE", "inchikey": "PFCIRVVELYBRAQ-JXMROGBWSA-N", "inchi": "InChI=1S/C10H19N3O3/c1-11(2)10(7-13(14)15)12(3)6-9-4-5-16-8-9/h7,9H,4-6,8H2,1-3H3/b10-7+", "smiles": "CN(C)\\C(=C/[N+](=O)[O-])\\N(C)CC1CCOC1"}, {"compound_id": 3433562, "pref_name": "3-(4-METHOXYPHENYLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "PHTCCEMYBLODKV-LVWGJNHUSA-N", "inchi": "InChI=1S/C23H34N4O2S/c1-29-20-14-12-19(13-15-20)25-22-26-27-23(30-22)16-9-7-5-3-2-4-6-8-11-21(28)24-18-10-17-23/h12-15H,2-11,16-18H2,1H3,(H,24,28)/b25-22-", "smiles": "COc1ccc(cc1)\\N=C\\2/SC3(CCCCCCCCCCC(=O)NCCC3)N=N2"}, {"compound_id": 3218106, "pref_name": "ETHYL-3-(TRIETHOXYSILYL)PROPIONATE", "inchikey": "FSTSIHBJBSLSQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O5Si/c1-5-13-11(12)9-10-17(14-6-2,15-7-3)16-8-4/h5-10H2,1-4H3", "smiles": "CCOC(=O)CC[Si](OCC)(OCC)OCC"}, {"compound_id": 3240341, "pref_name": "2-(2-BUTENYLTHIO)ETHANOL", "inchikey": "CVRGMEGHJGCFII-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12OS/c1-2-3-5-8-6-4-7/h2-3,7H,4-6H2,1H3", "smiles": "OCCSCC=CC"}, {"compound_id": 3444402, "pref_name": "6,8-DIMETHOXY-3,7-DIMETHYLISOCHROMAN", "inchikey": "IJGNMTVHJAYUIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-8-5-10-6-12(14-3)9(2)13(15-4)11(10)7-16-8/h6,8H,5,7H2,1-4H3", "smiles": "COc1cc2CC(C)OCc2c(OC)c1C"}, {"compound_id": 3449655, "pref_name": "OBACUNONE-7-METHOXIME", "inchikey": "SWHZZZIQBQUDMK-OMVMUABASA-N", "inchi": "InChI=1S/C27H33NO7/c1-23(2)17-13-18(28-31-6)26(5)16(24(17,3)10-8-19(29)34-23)7-11-25(4)20(15-9-12-32-14-15)33-22(30)21-27(25,26)35-21/h8-10,12,14,16-17,20-21H,7,11,13H2,1-6H3/b28-18+/t16-,17+,20-,21-,24-,25+,26+,27-/m1/s1", "smiles": "CO\\N=C\\1/C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]45[C@]13C)c6cocc6"}, {"compound_id": 3218141, "pref_name": "AMMONIUM NONOXY- NOL-4 SULFATE", "inchikey": "LYXIQGSHERAWKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O5S.H3N/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-14-15-22-23(18,19)20;/h10-13H,2-9,14-15H2,1H3,(H,18,19,20);1H3", "smiles": "[NH4+].CCCCCCCCCc1ccc(OCCO[S]([O-])(=O)=O)cc1"}, {"compound_id": 2324695, "pref_name": "RO-0622", "inchikey": "KTOLOIKYVCHRJW-XZMZPDFPSA-N", "inchi": "InChI=1S/C9H11FN6O4/c10-5-6(18)9(3-17,14-15-12)20-7(5)16-2-1-4(11)13-8(16)19/h1-2,5-7,17-18H,3H2,(H2,11,13,19)/t5-,6-,7+,9+/m0/s1", "smiles": "[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O"}, {"compound_id": 3224943, "pref_name": "2-(ISOPROPYLTHIO)-3-(2,2,2-TRIFLUOROETHOXY)PYRIDINE", "inchikey": "FGENXPNYGNZCEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12F3NOS/c1-7(2)16-9-8(4-3-5-14-9)15-6-10(11,12)13/h3-5,7H,6H2,1-2H3", "smiles": "CC(C)Sc1ncccc1OCC(F)(F)F"}, {"compound_id": 3223708, "pref_name": "BENZOXAZOLE, 2,2'-(1,2-ETHENEDIYLDI-4,1-PHENYLENE)BIS[5-METHYL-", "inchikey": "OKEZAUMKBWTTCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22N2O2/c1-19-3-15-27-25(17-19)31-29(33-27)23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)30-32-26-18-20(2)4-16-28(26)34-30/h3-18H,1-2H3/b6-5+", "smiles": "Cc1cc2c(oc(n2)c2ccc(/C=C/c3ccc(cc3)c3nc4c(o3)ccc(C)c4)cc2)cc1"}, {"compound_id": 3213232, "pref_name": "1,12-DIBROMODODECANE", "inchikey": "ZJJATABWMGVVRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24Br2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-12H2", "smiles": "BrCCCCCCCCCCCCBr"}, {"compound_id": 3435214, "pref_name": "(5-(2-(TERT-BUTYLCARBAMOYL)-4-CHLORO-6-METHYLPHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOL-3-YL)METHYL ACETATE", "inchikey": "VAFHJKGNQNZYSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25Cl2N5O4/c1-13-9-15(25)10-17(22(33)29-24(3,4)5)20(13)28-23(34)19-11-16(12-35-14(2)32)30-31(19)21-18(26)7-6-8-27-21/h6-11H,12H2,1-5H3,(H,28,34)(H,29,33)", "smiles": "CC(=O)OCc1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)(C)C)n(n1)c3ncccc3Cl"}, {"compound_id": 3457427, "pref_name": "3-(5-(3,4-DIHYDROXYBENZYLIDENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)BENZOIC ACID", "inchikey": "YMGIJUKMVDMGRY-VGOFMYFVSA-N", "inchi": "InChI=1S/C17H11NO5S2/c19-12-5-4-9(6-13(12)20)7-14-15(21)18(17(24)25-14)11-3-1-2-10(8-11)16(22)23/h1-8,19-20H,(H,22,23)/b14-7+", "smiles": "OC(=O)c1cccc(c1)N2C(=S)S\\C(=C\\c3ccc(O)c(O)c3)\\C2=O"}, {"compound_id": 3193999, "pref_name": "2,4-DICHLORO-5-(TRIFLUOROMETHYL)PYRIMIDINE", "inchikey": "IDRUEHMBFUJKAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5HCl2F3N2/c6-3-2(5(8,9)10)1-11-4(7)12-3/h1H", "smiles": "FC(F)(F)c1cnc(Cl)nc1Cl"}, {"compound_id": 3432215, "pref_name": "SID22416236 ", "inchikey": "XFJYWEOFORLDSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O3S/c1-8-10(12(17)19-14(2,3)4)11(16-13(18)15-8)9-6-5-7-20-9/h5-7,11H,1-4H3,(H2,15,16,18)", "smiles": "CC1=C(C(NC(=O)N1)c2cccs2)C(=O)OC(C)(C)C"}, {"compound_id": 3246511, "pref_name": "PARBENDAZOLE", "inchikey": "YRWLZFXJFBZBEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)", "smiles": "CCCCc1cc2c(cc1)nc(NC(=O)OC)[nH]2"}, {"compound_id": 3459290, "pref_name": "N-BENZYL-5-((4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL)-1,3,4-THIADIAZOL-2-AMINE", "inchikey": "UTXXRUVGTIMJGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N6S2/c1-4-10-18(11-5-1)16-25-23-28-26-21(32-23)17-31-24-29-27-22(19-12-6-2-7-13-19)30(24)20-14-8-3-9-15-20/h1-15H,16-17H2,(H,25,28)", "smiles": "C(Nc1nnc(CSc2nnc(c3ccccc3)n2c4ccccc4)s1)c5ccccc5"}, {"compound_id": 2321084, "pref_name": "THEOBROMINE", "inchikey": "YAPQBXQYLJRXSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)", "smiles": "Cn1cnc2c1c(=O)[nH]c(=O)n2C"}, {"compound_id": 3434005, "pref_name": "(5-(2-CHLOROPHENYL)FURAN-2-YL)METHYL 2,6-DIFLUOROBENZOYLCARBAMATE", "inchikey": "FZMWDIKLRQEEMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12ClF2NO4/c20-13-5-2-1-4-12(13)16-9-8-11(27-16)10-26-19(25)23-18(24)17-14(21)6-3-7-15(17)22/h1-9H,10H2,(H,23,24,25)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)OCc2oc(cc2)c3ccccc3Cl"}, {"compound_id": 3445333, "pref_name": "2-(5'-(METHOXYMETHYL)-3-METHYL-2,2'-BIBENZOFURAN-4-YLOXY)-N-(PYRIDIN-3-YLMETHYL)ETHANAMINE", "inchikey": "YKLANSZIVSOQJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N2O4/c1-18-26-23(31-12-11-29-16-20-5-4-10-28-15-20)6-3-7-24(26)33-27(18)25-14-21-13-19(17-30-2)8-9-22(21)32-25/h3-10,13-15,29H,11-12,16-17H2,1-2H3", "smiles": "COCc1ccc2oc(cc2c1)c3oc4cccc(OCCNCc5cccnc5)c4c3C"}, {"compound_id": 3437463, "pref_name": "2,4-BIS(P-FLUOROPHENYL)-3-AZABICYCLO[3.3.1]NONAN-9,5'-SPIRO-1',2',4'-TRIAZOLIDINE-3'-THIONE", "inchikey": "PLLHDUMUGFMRLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F2N4S/c22-14-8-4-12(5-9-14)18-16-2-1-3-17(21(16)25-20(28)26-27-21)19(24-18)13-6-10-15(23)11-7-13/h4-11,16-19,24,27H,1-3H2,(H2,25,26,28)", "smiles": "Fc1ccc(cc1)C2NC(C3CCCC2C34NNC(=S)N4)c5ccc(F)cc5"}, {"compound_id": 3435350, "pref_name": "METHYL 1-(2,3,6,7-TETRAMETHOXYPHENANTHRENE-9-CARBONYL)PIPERIDINE-2-CARBOXYLATE", "inchikey": "BOLGISBOGIJPET-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29NO7/c1-30-21-11-15-10-19(25(28)27-9-7-6-8-20(27)26(29)34-5)18-14-24(33-4)23(32-3)13-17(18)16(15)12-22(21)31-2/h10-14,20H,6-9H2,1-5H3", "smiles": "COC(=O)C1CCCCN1C(=O)c2cc3cc(OC)c(OC)cc3c4cc(OC)c(OC)cc24"}, {"compound_id": 3199251, "pref_name": "BICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLIC ACID, 1,4,5,6,7,7-HEXACHLORO-, ESTER WITH 2,2'-OXYBIS[ETHANOL] AND 1,2-PROPANEDIOL", "inchikey": "LPEOUEDVYKKKMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16Cl6O4/c1-2-3-4-5-6-25-12(24)8-7(11(22)23)13(18)9(16)10(17)14(8,19)15(13,20)21/h7-8H,2-6H2,1H3,(H,22,23)", "smiles": "CCCCCCOC(=O)C1C(C(O)=O)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl"}, {"compound_id": 3199507, "pref_name": "ETHYL 1-NAPHTHALENEACETATE", "inchikey": "XIDPSKQLXKCVQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2/c1-2-16-14(15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3", "smiles": "CCOC(=O)Cc1c2ccccc2ccc1"}, {"compound_id": 3240442, "pref_name": "1,5-NAPHTHALENEDISULFONIC ACID, 3-[(4-AMINO-2-METHYLPHENYL)AZO]-", "inchikey": "XXZDPVOWJBCNQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O6S2/c1-10-7-11(18)5-6-15(10)20-19-12-8-14-13(17(9-12)28(24,25)26)3-2-4-16(14)27(21,22)23/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26)/b20-19+", "smiles": "Cc1c(ccc(N)c1)N=Nc1cc2c(cccc2c(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3254194, "pref_name": "(5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-GUANIDINOPROPYL)-18-[(1E,3E,5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYL-HEPTA-1,3-DIENYL]-1,5,12,19-TETRAMETHYL-8-[(2S)-2-METHYLBUTYL]-2-METHYLENE-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAZACYCLOPENTACOSANE-11,22-DICARBOXYLIC ACID", "inchikey": "PJPFCNPJHGMQBK-GHDNJWGDSA-N", "inchi": "InChI=1S/C50H76N10O12/c1-11-27(2)25-38-47(67)59-41(49(70)71)31(6)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(3)24-29(4)39(72-10)26-34-16-13-12-14-17-34)30(5)42(62)57-37(48(68)69)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h12-14,16-17,19-20,24,27,29-32,35-39,41H,8,11,15,18,21-23,25-26H2,1-7,9-10H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-24+/t27-,29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1", "smiles": "CO[C@H]([C@H](/C=C(/C=C/[C@H]1[C@@H](C(N[C@H](CCC(N(C(C(N[C@@H](C(N[C@H](C(N[C@@H](C(O)=O)[C@H](C)C(N[C@@H](CCCNC(N)=N)C(N1)=O)=O)=O)C[C@@H](C)CC)=O)C)=O)=C)C)=O)C(O)=O)=O)C)C)C)CC2=CC=CC=C2"}, {"compound_id": 3210117, "pref_name": "N-(2,5-DICHLOROPHENYL)-3-HYDROXY-4-[[2-METHOXY-5-[(PHENYLAMINO)CARBONYL]PHENYL]AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "SIEHQRUVSSLCHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C31H22Cl2N4O4/c1-41-27-14-11-19(30(39)34-21-8-3-2-4-9-21)16-26(27)36-37-28-22-10-6-5-7-18(22)15-23(29(28)38)31(40)35-25-17-20(32)12-13-24(25)33/h2-17,38H,1H3,(H,34,39)(H,35,40)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=C(OC)C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC(Cl)=CC=C5Cl)=C2"}, {"compound_id": 3435797, "pref_name": "5-[2-(PHENYLSULFONYL)PHENYL]-1,3,4-OXADIAZOLE-2(3H)-THIONE", "inchikey": "AXEYTEKVSSAPOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O3S2/c17-21(18,10-6-2-1-3-7-10)12-9-5-4-8-11(12)13-15-16-14(20)19-13/h1-9H,(H,16,20)", "smiles": "O=S(=O)(c1ccccc1)c2ccccc2C3=NNC(=S)O3"}, {"compound_id": 3255648, "pref_name": "DEUTEROPORPHYRIN-IX", "inchikey": "MDYIZSBAZWQFLO-SHZSABJYSA-N", "inchi": "InChI=1S/C42H58N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40-33(2)41-31-38-27-25-36(44-38)29-34-23-24-35(43-34)30-37-26-28-39(45-37)32-42(40)46-41/h23-32,43,45H,3-22H2,1-2H3/b34-29?,35-30?,36-29-,37-30-,38-31?,39-32-,41-31-,42-32?", "smiles": "[Cl].[Cl].CCCCCCCCCCCCCCCCCCCCCc1c(C)c2cc3ccc(cc4[nH]c(cc4)cc5[nH]c(cc5)cc1n2)n3.[H]"}, {"compound_id": 3195447, "pref_name": "6-BROMO-2-METHYLQUINOLINE", "inchikey": "SQRYQSKJZVQJAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrN/c1-7-2-3-8-6-9(11)4-5-10(8)12-7/h2-6H,1H3", "smiles": "Cc1ccc2cc(Br)ccc2n1"}, {"compound_id": 3445289, "pref_name": "1,3-DIMETHYL-2,6-DIPHENYLPIPERIDIN-4-ONE O-BENZYLOXIME", "inchikey": "KCMBZZIDKUGKLJ-PNHLSOANSA-N", "inchi": "InChI=1S/C26H28N2O/c1-20-24(27-29-19-21-12-6-3-7-13-21)18-25(22-14-8-4-9-15-22)28(2)26(20)23-16-10-5-11-17-23/h3-17,20,25-26H,18-19H2,1-2H3/b27-24-", "smiles": "CC1C(N(C)C(C/C/1=N/OCc2ccccc2)c3ccccc3)c4ccccc4"}, {"compound_id": 3227893, "pref_name": "O-TOLUENESULFONYL CHLORIDE, 5-NITRO-", "inchikey": "WPGVQDHXOUAJBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3", "smiles": "Cc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)Cl"}, {"compound_id": 3455739, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "QYGGQMDXKMBERF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21Cl2IN2O3/c1-21(2,3)26-20(28)18-15(5-4-6-16(18)24)19(27)25-13-7-9-14(10-8-13)29-12-11-17(22)23/h4-11H,12H2,1-3H3,(H,25,27)(H,26,28)", "smiles": "CC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2"}, {"compound_id": 3202034, "pref_name": "2-[3-[4-(3-CHLORO-4-HYDROXYPHENYL)PIPERAZIN-1-YL]PROPYL]-4,5-DIETHYL-1,2,4-TRIAZOL-3-ONE", "inchikey": "MFCWBBRTSPFCHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN5O2/c1-3-18-21-25(19(27)24(18)4-2)9-5-8-22-10-12-23(13-11-22)15-6-7-17(26)16(20)14-15/h6-7,14,26H,3-5,8-13H2,1-2H3", "smiles": "CCc1nn(CCCN2CCN(CC2)c2ccc(c(c2)Cl)O)c(=O)n1CC"}, {"compound_id": 3440962, "pref_name": "3,5-DICHLORO-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "SHCUEMXPJDEOAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Cl2N4O/c1-12-4-8(17-11(18-12)16-5-15)10-7(14)2-6(13)3-9(10)19-12/h2-3,8H,4H2,1H3,(H2,16,17,18)", "smiles": "CC12CC(N\\C(=N\\C#N)\\N1)c3c(Cl)cc(Cl)cc3O2"}, {"compound_id": 3224970, "pref_name": "2-[(2-AMINO-5-HYDROXY-7-SULPHO-1-NAPHTHYL)AZO]-5-NITROBENZOIC ACID", "inchikey": "IDBOAWWVNVRVHH-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12N4O8S/c18-13-3-2-10-11(6-9(7-15(10)22)30(27,28)29)16(13)20-19-14-4-1-8(21(25)26)5-12(14)17(23)24/h1-7,22H,18H2,(H,23,24)(H,27,28,29)", "smiles": "O=C(O)C1=CC(=CC=C1N=NC2=C(N)C=CC3=C(O)C=C(C=C23)S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3438069, "pref_name": "2-(1-((2-CHLORO-6-FLUOROBENZYLIDENEAMINO)METHYL)CYCLOHEXYL)ACETIC ACID", "inchikey": "NWZDBWYZTLYYGD-VXLYETTFSA-N", "inchi": "InChI=1S/C16H19ClFNO2/c17-13-5-4-6-14(18)12(13)10-19-11-16(9-15(20)21)7-2-1-3-8-16/h4-6,10H,1-3,7-9,11H2,(H,20,21)/b19-10+", "smiles": "OC(=O)CC1(C\\N=C\\c2c(F)cccc2Cl)CCCCC1"}, {"compound_id": 3447088, "pref_name": "(17R,18R,21R,22S)-RETICULATION-1", "inchikey": "BDGWQMLWIGDEKO-WAEODVKJSA-N", "inchi": "InChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33-,34+,35+,36+/m0/s1", "smiles": "CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O"}, {"compound_id": 2319394, "pref_name": "3,3',4',5-TETRACHLOROSALICYLANILIDE", "inchikey": "SJQBHPJLLIJASD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)", "smiles": "O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O"}, {"compound_id": 3201658, "pref_name": "(S)-(-)-MEXILETINE", "inchikey": "VLPIATFUUWWMKC-JTQLQIEISA-N", "inchi": "InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m0/s1", "smiles": "Cc1cccc(C)c1OC[C@H](C)N"}, {"compound_id": 3213129, "pref_name": "CYCLAM", "inchikey": "MDAXKAUIABOHTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2", "smiles": "C1CNCCNCCCNCCNC1"}, {"compound_id": 3223857, "pref_name": "PENTYL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE", "inchikey": "MXMLDYZVUZXDAF-FBDQPXRJSA-N", "inchi": "InChI=1S/C11H22O5/c1-3-4-5-6-15-11-10(14)9(13)8(12)7(2)16-11/h7-14H,3-6H2,1-2H3/t7-,8-,9+,10+,11+/m0/s1", "smiles": "CCCCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 2319231, "pref_name": "PICEID", "inchikey": "HSTZMXCBWJGKHG-CUYWLFDKSA-N", "inchi": "InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3214585, "pref_name": "3-OXO-3-PHENYLPROPIONANILIDE", "inchikey": "XRZDIHADHZSFBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)", "smiles": "O=C(CC(=O)c1ccccc1)Nc1ccccc1"}, {"compound_id": 3247354, "pref_name": "2-HYDROXY-2,4-DIMETHYLVALERONITRILE", "inchikey": "DWZKXPAWEWMLEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO/c1-6(2)4-7(3,9)5-8/h6,9H,4H2,1-3H3", "smiles": "N#CC(O)(C)CC(C)C"}, {"compound_id": 3228320, "pref_name": "BUTANEDIOIC ACID, SULFO-, 1-(2-PROPENYL) 4-TRIDECYLESTER, SODIUM SALT", "inchikey": "SAKZLFKRKNJEBB-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H36O7S.Na/c1-4-7-8-9-10-11-12-14-17(13-5-2)27-19(21)16-18(28(23,24)25)20(22)26-15-6-3;/h6,17-18H,3-5,7-16H2,1-2H3,(H,23,24,25);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCC(CCC)OC(=O)CC(C(=O)OCC=C)S([O-])(=O)=O"}, {"compound_id": 3206107, "pref_name": "1,3,4-THIADIAZOLE-2(3H)-THIONE, 5,5'-DITHIOBIS-", "inchikey": "DJCISYVIXPWVHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2N4S6/c9-1-5-7-3(11-1)13-14-4-8-6-2(10)12-4/h(H,5,9)(H,6,10)", "smiles": "S=c1[nH]nc(SSc2n[nH]c(=S)s2)s1"}, {"compound_id": 3255577, "pref_name": "HEPTANE, 2,2,6,6-TETRAMETHYL-4-METHYLENE-", "inchikey": "TUFZRYOCZCLYJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h1,8-9H2,2-7H3", "smiles": "CC(C)(C)CC(=C)CC(C)(C)C"}, {"compound_id": 3239508, "pref_name": "CAPTAN", "inchikey": "LDVVMCZRFWMZSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2", "smiles": "ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O"}, {"compound_id": 3237675, "pref_name": "ALLYL PENTAFLUOROPROPIONATE", "inchikey": "AMEPFZHWBYLCRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5F5O2/c1-2-3-13-4(12)5(7,8)6(9,10)11/h2H,1,3H2", "smiles": "FC(F)(F)C(F)(F)C(=O)OCC=C"}, {"compound_id": 3193781, "pref_name": "TETRAHYDRO-4-METHYLENE-2-PHENYL-2H-PYRAN", "inchikey": "XCZQYLKHFRXCPX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-6,12H,1,7-9H2", "smiles": "O1CCC(=C)CC1C=2C=CC=CC2"}, {"compound_id": 3207166, "pref_name": "HEXAHYDRO-3-(3-HYDROXYPHENYL)-1-METHYL-2H-AZEPIN-2-ONE", "inchikey": "IBNKFKLIUOMAQB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h4-6,9,12,15H,2-3,7-8H2,1H3", "smiles": "O=C1N(C)CCCCC1C=2C=CC=C(O)C2"}, {"compound_id": 3430135, "pref_name": "PENITREM A", "inchikey": "JDUWHZOLEDOQSR-OBPHCMCKSA-N", "inchi": "InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31-,33+,34+,35-,36+,37+/m0/s1", "smiles": "CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@@]25O[C@H]5[C@H]1O)[C@@H]6OC(C)(C)[C@H]7C[C@@H]8C(=C)Cc9c(Cl)cc%10[nH]c4c6c%10c9[C@]78O"}, {"compound_id": 2324923, "pref_name": "TK-112690", "inchikey": "WLLOAUCNUMYOQI-JAGXHNFQSA-N", "inchi": "InChI=1S/C10H12N2O5/c1-4-2-12-9-7(6(14)5(3-13)16-9)17-10(12)11-8(4)15/h2,5-7,9,13-14H,3H2,1H3/t5-,6-,7+,9-/m1/s1", "smiles": "Cc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12"}, {"compound_id": 3251482, "pref_name": "ETHYL 4-[[2-(ACETYLAMINO)-4-[BIS(2-HYDROXYETHYL)AMINO]-5-ETHOXYPHENYL]AZO]-3-CYANO-5-NITROBENZOATE", "inchikey": "PVPWCBYYQWZPQP-UHFFFAOYSA-N", "inchi": "InChI=1/C24H28N6O8/c1-4-37-22-13-19(18(26-15(3)33)12-20(22)29(6-8-31)7-9-32)27-28-23-17(14-25)10-16(24(34)38-5-2)11-21(23)30(35)36/h10-13,31-32H,4-9H2,1-3H3,(H,26,33)", "smiles": "N#CC=1C=C(C=C(C1N=NC=2C=C(OCC)C(=CC2NC(=O)C)N(CCO)CCO)[N+](=O)[O-])C(=O)OCC"}, {"compound_id": 3220017, "pref_name": "1-[2-{1-[2-HYDROXY-3,5-BIS(2-METHYLBUTAN-2-YL)PHENYL]ETHYL}-4,6-BIS(2-METHYLBUTAN-2-YL)PHENYL]BUT-3-EN-2-ONE", "inchikey": "QIZNSFHJVVQHDX-UHFFFAOYNA-N", "inchi": "InChI=1S/C38H58O2/c1-15-28(39)24-31-29(20-26(35(7,8)16-2)22-32(31)37(11,12)18-4)25(6)30-21-27(36(9,10)17-3)23-33(34(30)40)38(13,14)19-5/h15,20-23,25,40H,1,16-19,24H2,2-14H3", "smiles": "CCC(C)(C)C1=CC(=C(O)C(=C1)C(C)C1=C(CC(=O)C=C)C(=CC(=C1)C(C)(C)CC)C(C)(C)CC)C(C)(C)CC"}, {"compound_id": 3440697, "pref_name": "5-(4-BROMO-5-(3-(TRIFLUOROMETHOXY)PHENYL)THIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "OTLCOWRYOHTNHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11BrClF4N3OS/c1-29-19(27-18(28-29)16-13(22)6-3-7-14(16)23)15-9-12(21)17(31-15)10-4-2-5-11(8-10)30-20(24,25)26/h2-9H,1H3", "smiles": "Cn1nc(nc1c2cc(Br)c(s2)c3cccc(OC(F)(F)F)c3)c4c(F)cccc4Cl"}, {"compound_id": 3458014, "pref_name": "1,2,5,6,7,8,9,10-OCTAHYDRO-N-{5-(3,4-DIMETHOXYPHENYL)-2-THIOXOPYRIMIDO[4,5-B]QUINOLIN-4-YL}THIOUREA", "inchikey": "PVKXYKDKTZLKKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5O2S2/c1-26-13-8-7-10(9-14(13)27-2)15-11-5-3-4-6-12(11)22-17-16(15)18(23-19(21)28)25-20(29)24-17/h7-9,15H,3-6H2,1-2H3,(H5,21,22,23,24,25,28,29)", "smiles": "COc1ccc(cc1OC)C2C3=C(CCCC3)NC4=C2C(=NC(=S)N4)NC(=S)N"}, {"compound_id": 3221383, "pref_name": "METHYL N5-(AMINOCARBONYL)-L-ORNITHINE MONOHYDROCHLORIDE", "inchikey": "MFFJCYQQDQBLEU-JEDNCBNOSA-N", "inchi": "InChI=1S/C7H15N3O3/c1-13-6(11)5(8)3-2-4-10-7(9)12/h5H,2-4,8H2,1H3,(H3,9,10,12)/t5-/m0/s1", "smiles": "Cl.COC(=O)[C@H](N)CCCNC(=O)N"}, {"compound_id": 3223213, "pref_name": "2-METHOXY-1-PROPYL ACETATE", "inchikey": "BTZVKSVLFLRBRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-5(8-3)4-9-6(2)7/h5H,4H2,1-3H3", "smiles": "COC(C)COC(C)=O"}, {"compound_id": 3236487, "pref_name": "PHENYL 4-PHENYL-1-(PHENYLMETHYL)-4-PIPERIDYL KETONE", "inchikey": "RLRNRKZKGUMSLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25NO/c27-24(22-12-6-2-7-13-22)25(23-14-8-3-9-15-23)16-18-26(19-17-25)20-21-10-4-1-5-11-21/h1-15H,16-20H2", "smiles": "O=C(c1ccccc1)C1(CCN(Cc2ccccc2)CC1)c1ccccc1"}, {"compound_id": 3254341, "pref_name": "3-HEXENE, 2,2-DIMETHYL-", "inchikey": "JPLZSSHKQZJYTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-5-6-7-8(2,3)4/h6-7H,5H2,1-4H3/b7-6+", "smiles": "CC/C=C/C(C)(C)C"}, {"compound_id": 3254479, "pref_name": "5-(DIMETHOXYMETHYL)OCTAHYDRO-1,1-DIMETHYLNAPHTHALENE", "inchikey": "ZITCKFSQEZHQDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O2/c1-15(2)10-6-8-11-12(14(16-3)17-4)7-5-9-13(11)15/h12,14H,5-10H2,1-4H3", "smiles": "COC(OC)C1CCCC2=C1CCCC2(C)C"}, {"compound_id": 3230097, "pref_name": "ETHANOL, 2,2'-[[4-[(4-NITROPHENYL)AZO]PHENYL]IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "MOZMAXZPHVWRTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O6/c1-15(25)29-13-11-23(12-14-30-16(2)26)19-7-3-17(4-8-19)21-22-18-5-9-20(10-6-18)24(27)28/h3-10H,11-14H2,1-2H3/b22-21+", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3447383, "pref_name": "5,5-DIMETHYL-4-(2-PHENYLETHYL)-TETRAHYDROFURAN-2,4-DIOL", "inchikey": "CWAWNZPOBUGLTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O3/c1-13(2)14(16,10-12(15)17-13)9-8-11-6-4-3-5-7-11/h3-7,12,15-16H,8-10H2,1-2H3", "smiles": "CC1(C)OC(O)CC1(O)CCc2ccccc2"}, {"compound_id": 3234939, "pref_name": "THIOCYANIC ACID, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECYL ESTER", "inchikey": "QLKXZNKNUBWTFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H4F17NS/c12-4(13,1-2-30-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSC#N"}, {"compound_id": 3222335, "pref_name": "(E)-TETRADEC-11-ENOL", "inchikey": "YGHAIPJLMYTNAI-ONEGZZNKSA-N", "inchi": "InChI=1/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-4,15H,2,5-14H2,1H3", "smiles": "CCC=CCCCCCCCCCCO"}, {"compound_id": 3448894, "pref_name": "(3AR,8BS,E)-3-(((R)-4-METHYL-5-OXO-2,5-DIHYDROFURAN-2-YLOXY)METHYLENE)-3,3A,4,8B-TETRAHYDRO-2H-INDENO[1,2-B]FURAN-2-ONE", "inchikey": "XHSDUVBUZOUAOQ-WJQMYRPNSA-N", "inchi": "InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14-,15-/m1/s1", "smiles": "CC1=C[C@H](O\\C=C\\2/[C@H]3Cc4ccccc4[C@H]3OC2=O)OC1=O"}, {"compound_id": 3437931, "pref_name": "N-(4-BROMONAPHTHALEN-1-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "XLPBVBBRFPTBEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrN2OS/c1-8(17)15-13(18)16-12-7-6-11(14)9-4-2-3-5-10(9)12/h2-7H,1H3,(H2,15,16,17,18)", "smiles": "CC(=O)NC(=S)Nc1ccc(Br)c2ccccc12"}, {"compound_id": 3238905, "pref_name": "4,4-DIMETHYL-1-HEXENE", "inchikey": "SUJVAMIXNUAJEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-5-7-8(3,4)6-2/h5H,1,6-7H2,2-4H3", "smiles": "CCC(C)(C)CC=C"}, {"compound_id": 3194934, "pref_name": "TICOLUBANT", "inchikey": "ZJLFOOWTDISDIO-ZRDIBKRKSA-N", "inchi": "InChI=1S/C23H19Cl2NO3S/c24-18-7-4-8-19(25)23(18)30-15-17-9-11-21(20(26-17)10-12-22(27)28)29-14-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,27,28)/b12-10+", "smiles": "OC(=O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc3ccccc3"}, {"compound_id": 3228640, "pref_name": "PASPALIC ACID", "inchikey": "RJNCJTROKRDRBW-TZMCWYRMSA-N", "inchi": "InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,12,14,17H,6,8H2,1H3,(H,19,20)/t12-,14-/m1/s1", "smiles": "CN1CC(=C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)O"}, {"compound_id": 3245948, "pref_name": "9,10-ANTHRACENEDICARBOXALDEHYDE", "inchikey": "SBRUFOSORMQHES-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10O2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-10H", "smiles": "O=Cc1c2ccccc2c(C=O)c2ccccc12"}, {"compound_id": 2323913, "pref_name": "ATX-914", "inchikey": "ALANRBCCCQEPFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H23BrN4O2/c1-4-13-36-22-10-12-26-23(15-22)28(21-8-6-20(7-9-21)18(2)3)33-29(35)34(26)17-19-5-11-24-25(14-19)31-16-27(30)32-24/h1,5-12,14-16,18H,13,17H2,2-3H3", "smiles": "C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc2nc(Br)cnc2c1"}, {"compound_id": 3448020, "pref_name": "2-(4-METHOXYPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-3-(TRIMETHYLSILYL)PROPAN-2-OL", "inchikey": "SOPRGMNDJUZLED-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3O2Si/c1-20-14-7-5-13(6-8-14)15(19,10-21(2,3)4)9-18-12-16-11-17-18/h5-8,11-12,19H,9-10H2,1-4H3", "smiles": "COc1ccc(cc1)C(O)(Cn2cncn2)C[Si](C)(C)C"}, {"compound_id": 3243499, "pref_name": "(ISOPROPYLIDENE)BIS(P-PHENYLENEOXYETHYLENE) BIS(A-ETHYLAZIRIDINE-1-ACETATE)", "inchikey": "ZFUFVBRQJLAZNT-UHFFFAOYSA-N", "inchi": "InChI=1/C31H42N2O6/c1-5-27(32-15-16-32)29(34)38-21-19-36-25-11-7-23(8-12-25)31(3,4)24-9-13-26(14-10-24)37-20-22-39-30(35)28(6-2)33-17-18-33/h7-14,27-28H,5-6,15-22H2,1-4H3", "smiles": "O=C(OCCOC1=CC=C(C=C1)C(C2=CC=C(OCCOC(=O)C(N3CC3)CC)C=C2)(C)C)C(N4CC4)CC"}, {"compound_id": 3210905, "pref_name": "BUTANOIC ACID, 2-HYDROXY-3,3-DIMETHYL-", "inchikey": "FWVNWTNCNWRCOU-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)/t4-/m0/s1", "smiles": "CC(C)(C)C(O)C(=O)O"}, {"compound_id": 3449013, "pref_name": "1-BENZYL-3-(HYDROXY(4-NITROPHENYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "HSJLSIBWZXLVPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4/c22-18(15-8-10-16(11-9-15)21(24)25)17-7-4-12-20(19(17)23)13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17-18,22H,4,7,12-13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3249115, "pref_name": "C14, 2 EO CARBOXYMETHYLATED ACID", "inchikey": "CPNCDZVYKRFQGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-15-16-22-17-18(19)20/h2-17H2,1H3,(H,19,20)", "smiles": "O=C(O)COCCOCCCCCCCCCCCCCC"}, {"compound_id": 3426758, "pref_name": "(1E,4E)-1,5-DIPHENYL-PENTA-1,4-DIEN-3-ONE ", "inchikey": "WMKGGPCROCCUDY-PHEQNACWSA-N", "inchi": "InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+", "smiles": "O=C(\\C=C\\c1ccccc1)\\C=C\\c2ccccc2"}, {"compound_id": 3226623, "pref_name": "TRINEXAPAC-ETHYL", "inchikey": "RVKCCVTVZORVGD-QXMHVHEDSA-N", "inchi": "InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-", "smiles": "CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1"}, {"compound_id": 3445059, "pref_name": "1-(9H-PYRIDO[3,4-B]INDOL-3-YL)PROPANE-1,2-DIONE", "inchikey": "QTXFAPKIWSLQEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O2/c1-8(17)14(18)12-6-10-9-4-2-3-5-11(9)16-13(10)7-15-12/h2-7,16H,1H3", "smiles": "CC(=O)C(=O)c1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3435054, "pref_name": "1-(2-METHOXYETHYL)-2-(NITROMETHYLENE)IMIDAZOLIDINE", "inchikey": "YQOUONFYROBORG-VOTSOKGWSA-N", "inchi": "InChI=1S/C7H13N3O3/c1-13-5-4-9-3-2-8-7(9)6-10(11)12/h6,8H,2-5H2,1H3/b7-6+", "smiles": "COCCN1CCN/C/1=C\\[N+](=O)[O-]"}, {"compound_id": 2321885, "pref_name": "SU-9516", "inchikey": "QNUKRWAIZMBVCU-WCIBSUBMSA-N", "inchi": "InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-", "smiles": "COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2"}, {"compound_id": 3457575, "pref_name": "4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-2-{[(2-PIPERAZIN-1-YLETHYL)AMINO]METHYL}-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "KTDVQSLWPFGRBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28N8O/c1-15-20-24(14-19-5-11-21-9-3-17-4-10-21)16(25)23(15)8-2-7-22-12-6-18-13-22/h6,12-13,17,19H,2-5,7-11,14H2,1H3", "smiles": "CC1=NN(CNCCN2CCNCC2)C(=O)N1CCCn3ccnc3"}, {"compound_id": 3454154, "pref_name": "N2-(5-FLUORO-2-METHYLPHENYL)-N3-ISOPROPYL-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "WDOYGPHOXYXIGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21FN4O2/c1-9(2)20-17(24)15-16(22-12(5)11(4)21-15)18(25)23-14-8-13(19)7-6-10(14)3/h6-9H,1-5H3,(H,20,24)(H,23,25)", "smiles": "CC(C)NC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(F)ccc2C"}, {"compound_id": 3223627, "pref_name": "COBALT DIFORMATE", "inchikey": "PFQLIVQUKOIJJD-UHFFFAOYSA-L", "inchi": "InChI=1/2CH2O2.Co/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2", "smiles": "[Co+2].[O-]C=O.[O-]C=O"}, {"compound_id": 2319350, "pref_name": "DILOXANIDE FUROATE", "inchikey": "BDYYDXJSHYEDGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3", "smiles": "CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1"}, {"compound_id": 3255653, "pref_name": "2-BROMO-5-NITROANISOLE", "inchikey": "NTKADLOYTKVXQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3", "smiles": "COc1c(Br)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3220888, "pref_name": "FLAMPROP-ISOPROPYL", "inchikey": "IKVXBIIHQGXQRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3", "smiles": "CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1"}, {"compound_id": 3224519, "pref_name": "OCTOCLOTHEPINE", "inchikey": "WUWQJTCTWGJDSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-6-7-15(20)13-19(14)23-18-5-3-2-4-16(17)18/h2-7,13,17H,8-12H2,1H3", "smiles": "CN1CCN(CC1)C2Cc3ccc(Cl)cc3Sc4ccccc24.OC(=O)C=C/C(O)=O"}, {"compound_id": 3211111, "pref_name": "NSC83224", "inchikey": "NJGRNRAXMBFJJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2S2/c4-1-2-5-3(6)7/h1-2,4H2,(H2,5,6,7)", "smiles": "NCCNC(S)=S"}, {"compound_id": 3210154, "pref_name": "UNDECYL CYCLOHEXANECARBOXYLATE", "inchikey": "BTFNOAHOLGBKRX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-13-16-20-18(19)17-14-11-10-12-15-17/h17H,2-16H2,1H3", "smiles": "O=C(OCCCCCCCCCCC)C1CCCCC1"}, {"compound_id": 3432622, "pref_name": "N-PHENYL-N-PHENYLPIPERAZINOUREA ", "inchikey": "SAKOVSGMQXGABX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O/c21-17(18-15-7-3-1-4-8-15)20-13-11-19(12-14-20)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,21)", "smiles": "O=C(Nc1ccccc1)N2CCN(CC2)c3ccccc3"}, {"compound_id": 3260828, "pref_name": "DIBUTYL N,N'-1,2-ETHANEDIYLBIS(N-(2-BUTOXY-2-OXOETHYL)GLYCINATE)", "inchikey": "XRMPIBMLBZUBIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H48N2O8/c1-5-9-15-33-23(29)19-27(20-24(30)34-16-10-6-2)13-14-28(21-25(31)35-17-11-7-3)22-26(32)36-18-12-8-4/h5-22H2,1-4H3", "smiles": "CCCCOC(=O)CN(CCN(CC(=O)OCCCC)CC(=O)OCCCC)CC(=O)OCCCC"}, {"compound_id": 2323700, "pref_name": "PLX-8394", "inchikey": "YYACLQUDUDXAPA-MRXNPFEDSA-N", "inchi": "InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/t16-/m1/s1", "smiles": "O=C(c1c(F)ccc(NS(=O)(=O)N2CC[C@@H](F)C2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12"}, {"compound_id": 3444404, "pref_name": "(3R,4S)-8-HYDROXY-3,4,5-TRIMETHYLISOCHROMAN-7-CARBOXYLIC ACID", "inchikey": "KAYBDWQPUTXVIJ-HTQZYQBOSA-N", "inchi": "InChI=1S/C13H16O4/c1-6-4-9(13(15)16)12(14)10-5-17-8(3)7(2)11(6)10/h4,7-8,14H,5H2,1-3H3,(H,15,16)/t7-,8-/m1/s1", "smiles": "C[C@H]1OCc2c(O)c(cc(C)c2[C@@H]1C)C(=O)O"}, {"compound_id": 3239640, "pref_name": "4-BROMOACETOXYMETHYL-M-DIOXOLANE", "inchikey": "XIPUPLUONQGLHW-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H9BrO4/c7-1-6(8)10-3-5-2-9-4-11-5/h5H,1-4H2/t5-/m0/s1", "smiles": "BrCC(=O)OCC1COCO1"}, {"compound_id": 3209431, "pref_name": "2-(PERFLUOROTETRADECYL)-1-IODOETHANE", "inchikey": "KHGHLOYBMLYJPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H4F29I/c17-3(18,1-2-46)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h1-2H2", "smiles": "C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3227814, "pref_name": "2-NAPHTHALDEHYDE", "inchikey": "PJKVFARRVXDXAD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H", "smiles": "O=CC=1C=CC=2C=CC=CC2C1"}, {"compound_id": 3240253, "pref_name": "5-CHLORO-2,3-DIFLUOROPYRIDINE", "inchikey": "PERMDYZFNQIKBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2ClF2N/c6-3-1-4(7)5(8)9-2-3/h1-2H", "smiles": "Fc1cc(Cl)cnc1F"}, {"compound_id": 3443276, "pref_name": "1-CYCLOPROPYL-6-FLUORO-N'-(4-FLUOROBENZYLIDENE)-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "WZPASUCNXOLAKW-HQDYHJHZSA-N", "inchi": "InChI=1S/C31H29F2N5O3/c1-41-24-10-8-22(9-11-24)36-12-14-37(15-13-36)29-17-28-25(16-27(29)33)30(39)26(19-38(28)23-6-7-23)31(40)35-34-18-20-2-4-21(32)5-3-20/h2-5,8-11,16-19,23H,6-7,12-15H2,1H3,(H,35,40)/b34-18-", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)N\\N=C/c5ccc(F)cc5)C(=O)c4cc3F)C6CC6"}, {"compound_id": 2127648, "pref_name": "OSI-930", "inchikey": "FGTCROZDHDSNIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)", "smiles": "O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12"}, {"compound_id": 3445476, "pref_name": "RETULINAL", "inchikey": "VVJAXIGCVFZTKR-VWKKVUFISA-N", "inchi": "InChI=1S/C21H24N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,12,15-16,19-20H,8-11H2,1-2H3/b14-3-/t15?,16-,19-,20-,21+/m0/s1", "smiles": "C\\C=C/1\\CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H](C=O)[C@@H]3N(C(=O)C)c5ccccc45"}, {"compound_id": 3434171, "pref_name": "METHYL 8-AMINOPHENAZINE-1-CARBOXYLATE", "inchikey": "WEFDHYBTPYSRBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O2/c1-19-14(18)9-3-2-4-11-13(9)17-12-7-8(15)5-6-10(12)16-11/h2-7H,15H2,1H3", "smiles": "COC(=O)c1cccc2nc3ccc(N)cc3nc12"}, {"compound_id": 3257193, "pref_name": "ETHYLPIVALATE", "inchikey": "HHEIMYAXCOIQCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-5-9-6(8)7(2,3)4/h5H2,1-4H3", "smiles": "CCOC(=O)C(C)(C)C"}, {"compound_id": 2324918, "pref_name": "ACORAMIDIS", "inchikey": "WBFUHHBPNXWNCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)", "smiles": "Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F"}, {"compound_id": 3459759, "pref_name": "N-(4-(2-AMINO-5-(PHENYLDIAZENYL)THIAZOL-4-YL)PHENYL)BENZAMIDE", "inchikey": "DKMNHISERSUMCV-CYYJNZCTSA-N", "inchi": "InChI=1S/C22H17N5OS/c23-22-25-19(21(29-22)27-26-18-9-5-2-6-10-18)15-11-13-17(14-12-15)24-20(28)16-7-3-1-4-8-16/h1-14H,(H2,23,25)(H,24,28)/b27-26+", "smiles": "Nc1nc(c2ccc(NC(=O)c3ccccc3)cc2)c(N=Nc4ccccc4)s1"}, {"compound_id": 3460884, "pref_name": "THIOSTREPTON 1", "inchikey": "NSFFHOGKXHRQEW-BEEVBQKTSA-N", "inchi": "InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15-/t26-,30?,31-,32-,33+,34+,35+,39+,45+,47-,48-,49-,51-,52+,53+,71-,72-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1N[C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]4NC(=O)c5csc(n5)[C@@H](NC(=O)[C@H]6CSC(=N6)\\C(=C\\C)\\NC(=O)[C@@H](NC(=O)c7csc(n7)[C@@]8(CCC(=N[C@@H]8c9csc4n9)c%10nc(cs%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)C(C)NC1=O)[C@@H](C)O)[C@@](C)(O)[C@@H](C)O)[C@H](C)O"}, {"compound_id": 3240368, "pref_name": "3-[BIS(DIETHYLAMINO)METHYLSILYL]PROPYL METHACRYLATE", "inchikey": "KNVCUDPFWWCKLR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34N2O2Si/c1-8-17(9-2)21(7,18(10-3)11-4)14-12-13-20-16(19)15(5)6/h5,8-14H2,1-4,6-7H3", "smiles": "O=C(OCCC[Si](N(CC)CC)(N(CC)CC)C)C(=C)C"}, {"compound_id": 3214329, "pref_name": "2,4-DIHYDRO-4-(4-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)PHENYL)-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "SEHQVBVJJRRRSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O2/c1-26-18-8-6-16(7-9-18)23-12-10-22(11-13-23)15-2-4-17(5-3-15)24-14-20-21-19(24)25/h2-9,14H,10-13H2,1H3,(H,21,25)", "smiles": "COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cn[nH]c1=O"}, {"compound_id": 3214538, "pref_name": "GERMANIUM, OXIDES", "inchikey": "DFIYWQBRYUCBMH-UHFFFAOYSA-N", "inchi": "InChI=1S/GeH2O/c1-2/h1H2", "smiles": "O=[GeH2]"}, {"compound_id": 3237190, "pref_name": "O-(METHYLAMINO)PHENOL", "inchikey": "JHKKTXXMAQLGJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-8-6-4-2-3-5-7(6)9/h2-5,8-9H,1H3", "smiles": "CNc1ccccc1O"}, {"compound_id": 3194234, "pref_name": "P-METHYLPHENETHYL ACETATE", "inchikey": "SQLIRIQAWQKBFY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-9-3-5-11(6-4-9)7-8-13-10(2)12/h3-6H,7-8H2,1-2H3", "smiles": "O=C(OCCC1=CC=C(C=C1)C)C"}, {"compound_id": 3449213, "pref_name": "4-ACETOXY-3-METHYL-2-[2(E)-1-HYDROXY-2-NONENYL]-QUINOLINE", "inchikey": "OXUANWIIZSFBJL-NTEUORMPSA-N", "inchi": "InChI=1S/C21H27NO3/c1-4-5-6-7-8-9-14-19(24)20-15(2)21(25-16(3)23)17-12-10-11-13-18(17)22-20/h9-14,19,24H,4-8H2,1-3H3/b14-9+", "smiles": "CCCCCC\\C=C\\C(O)c1nc2ccccc2c(OC(=O)C)c1C"}, {"compound_id": 3437996, "pref_name": "5-((4-BUTOXYPHENYLAMINO)((4-TERT-BUTYLBENZYL)(6-METHYLHEPTAN-2-YL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "NJBHYAWBCKQODT-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H52N2O5/c1-10-11-23-41-30-21-19-29(20-22-30)37-32(31-33(39)42-36(8,9)43-34(31)40)38(26(4)14-12-13-25(2)3)24-27-15-17-28(18-16-27)35(5,6)7/h15-22,25-26,37H,10-14,23-24H2,1-9H3", "smiles": "CCCCOc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)N(Cc3ccc(cc3)C(C)(C)C)C(C)CCCC(C)C)cc1"}, {"compound_id": 2320599, "pref_name": "ACEMETACIN", "inchikey": "FSQKKOOTNAMONP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)", "smiles": "COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1"}, {"compound_id": 2320349, "pref_name": "ETIDRONIC ACID", "inchikey": "DBVJJBKOTRCVKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)", "smiles": "CC(O)(P(=O)(O)O)P(=O)(O)O"}, {"compound_id": 3254953, "pref_name": "DISODIUM 2-[[5-CARBAMOYL-1-ETHYL-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-3-PYRIDYL]AZO]-4-[[4-[(2-CHLORO-5-SULPHONATOPHENYL)AMINO]-6-FLUORO-1,3,5-TRIAZIN-2-YL]AMINO]BENZENESULPHONATE", "inchikey": "PNWNICPUDRQZQK-UHFFFAOYSA-L", "inchi": "InChI=1/C24H21ClFN9O9S2.2Na/c1-3-35-20(37)17(19(27)36)10(2)18(21(35)38)34-33-15-8-11(4-7-16(15)46(42,43)44)28-23-30-22(26)31-24(32-23)29-14-9-12(45(39,40)41)5-6-13(14)25;;/h4-9,38H,3H2,1-2H3,(H2,27,36)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(N)C=1C(=O)N(C(O)=C(N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(F)=NC(=N3)NC4=CC(=CC=C4Cl)S(=O)(=O)[O-])C1C)CC"}, {"compound_id": 3254853, "pref_name": "1-(2-CHLOROETHOXY)-4-NONYLBENZENE", "inchikey": "OBCNFGRCVPJZEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27ClO/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13H,2-9,14-15H2,1H3", "smiles": "CCCCCCCCCc1ccc(OCCCl)cc1"}, {"compound_id": 3230687, "pref_name": "THROMBOXANE", "inchikey": "RZWIIPASKMUIAC-VQTJNVASSA-N", "inchi": "InChI=1S/C20H40O/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m0/s1", "smiles": "CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC"}, {"compound_id": 3430373, "pref_name": "REYNOSIN", "inchikey": "FKBUODICGDOIGB-PFFFPCNUSA-N", "inchi": "InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1", "smiles": "C[C@@]12CC[C@@H]3[C@H](OC(=O)C3=C)[C@H]1C(=C)CC[C@H]2O"}, {"compound_id": 3426746, "pref_name": "SID93577494 ", "inchikey": "SQVXWIUVAILQRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3", "smiles": "COc1ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2"}, {"compound_id": 3452847, "pref_name": "4-AMINO-N'-[2-OXO-1,2-DIPHENYLETHYLIDENE]BUTANEHYDRAZIDE", "inchikey": "GLWZOBONOIPNJV-HEHNFIMWSA-N", "inchi": "InChI=1S/C18H19N3O2/c19-13-7-12-16(22)20-21-17(14-8-3-1-4-9-14)18(23)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13,19H2,(H,20,22)/b21-17+", "smiles": "NCCCC(=O)N\\N=C(\\C(=O)c1ccccc1)/c2ccccc2"}, {"compound_id": 3443124, "pref_name": "2-P-ANISYL-5-METHYL-4-(5'-METHYL-[1,3,4]-THIADIAZOL-2'-YL)-2,4-DIHYDRO-3-OXO-[1,2,4]-TRIAZOLE", "inchikey": "NLTKRTRMVNAPLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N5O2S/c1-8-16-18(10-4-6-11(20-3)7-5-10)13(19)17(8)12-15-14-9(2)21-12/h4-7H,1-3H3", "smiles": "COc1ccc(cc1)N2N=C(C)N(C2=O)c3nnc(C)s3"}, {"compound_id": 3439047, "pref_name": "3-PHENYLCARBAMOYL-1-[(P-TOLYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "PXFGWSBFOXEFTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O2.ClH/c1-16-9-11-19(12-10-16)22-20(25)15-24-13-5-6-17(14-24)21(26)23-18-7-3-2-4-8-18;/h2-14H,15H2,1H3,(H-,22,23,25,26);1H", "smiles": "[Cl-].Cc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccccc3)cc1"}, {"compound_id": 3252310, "pref_name": "1-(4-CHLOROPHENYL)-2,2-DIETHOXYETHAN-1-ONE", "inchikey": "RMLXSFOEZDXKEK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15ClO3/c1-3-15-12(16-4-2)11(14)9-5-7-10(13)8-6-9/h5-8,12H,3-4H2,1-2H3", "smiles": "O=C(C1=CC=C(Cl)C=C1)C(OCC)OCC"}, {"compound_id": 3203339, "pref_name": "5-HYDROXYBENZOFURAN-2-ONE", "inchikey": "POUITAHNNRJWMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O3/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-3,9H,4H2", "smiles": "Oc1cc2c(OC(=O)C2)cc1"}, {"compound_id": 3236790, "pref_name": "ACETIC ACID, CHLORO-, 1,1-DIMETHYLETHYL ESTER", "inchikey": "KUYMVWXKHQSIAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3", "smiles": "CC(C)(C)OC(=O)CCl"}, {"compound_id": 3240852, "pref_name": "N-METHYLPYRIDINE-4-METHYLAMINE", "inchikey": "DNBWGFKLIBQQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-8-6-7-2-4-9-5-3-7/h2-5,8H,6H2,1H3", "smiles": "CNCc1ccncc1"}, {"compound_id": 3228713, "pref_name": "2-QUINOLINEETHANOL", "inchikey": "VPDAGUVEZGEHJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO/c13-8-7-10-6-5-9-3-1-2-4-11(9)12-10/h1-6,13H,7-8H2", "smiles": "OCCc1nc2c(cccc2)cc1"}, {"compound_id": 3242802, "pref_name": "4,5-DIBROMO-2-PHENYL-1H-IMIDAZOLE", "inchikey": "VOBXKUYQZPXWPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Br2N2/c10-7-8(11)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)", "smiles": "Brc1c(Br)nc([nH]1)c1ccccc1"}, {"compound_id": 2321033, "pref_name": "LY-2584702", "inchikey": "FYXRSVDHGLUMHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30)", "smiles": "Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1"}, {"compound_id": 3207035, "pref_name": "CARBAMIMIDOTHIOIC ACID, (4-CHLOROPHENYL)METHYL ESTER, MONOHYDROCHLORIDE", "inchikey": "QAVHMIYSTFZJAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)", "smiles": "[Cl-].NC(=N)SCc1ccc(Cl)cc1.[H+]"}, {"compound_id": 3198081, "pref_name": "P-METHYLPROPIOPHENONE", "inchikey": "PATYHUUYADUHQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3", "smiles": "CCC(=O)c1ccc(C)cc1"}, {"compound_id": 3238633, "pref_name": "BENZOIC ACID, 2-[BIS[4-(DIMETHYLAMINO)PHENYL]METHYL]-5-(DIMETHYLAMINO)-", "inchikey": "BQGGOSXJLSPVRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N3O2/c1-27(2)20-11-7-18(8-12-20)25(19-9-13-21(14-10-19)28(3)4)23-16-15-22(29(5)6)17-24(23)26(30)31/h7-17,25H,1-6H3,(H,30,31)", "smiles": "CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1c(cc(cc1)N(C)C)C(=O)O"}, {"compound_id": 3244507, "pref_name": "2-ETHYLPIPERIDINE", "inchikey": "QBBKKFZGCDJDQK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3", "smiles": "N1CCCCC1CC"}, {"compound_id": 3211744, "pref_name": "ETHYL N-[3-[BIS(2-CHLOROETHYL)AMINO]-N-[N-(4-FLUORO-3-PHENYL-L-ALANYL)GLYCYL]-3-PHENYL-L-ALANYL]-L-NORVALINATE", "inchikey": "MCGIGMPPRWHWAP-UHFFFAOYSA-N", "inchi": "InChI=1/C31H42Cl2FN5O5/c1-3-6-26(31(43)44-4-2)38-30(42)27(19-22-7-5-8-24(17-22)39(15-13-32)16-14-33)37-28(40)20-36-29(41)25(35)18-21-9-11-23(34)12-10-21/h5,7-12,17,25-27H,3-4,6,13-16,18-20,35H2,1-2H3,(H,36,41)(H,37,40)(H,38,42)", "smiles": "O=C(OCC)C(NC(=O)C(NC(=O)CNC(=O)C(N)CC1=CC=C(F)C=C1)CC=2C=CC=C(C2)N(CCCl)CCCl)CCC"}, {"compound_id": 3225778, "pref_name": "4H-1,3-BENZODIOXIN", "inchikey": "TWSIYGATPWEKBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4H,5-6H2", "smiles": "C1OCc2c(O1)cccc2"}, {"compound_id": 2324342, "pref_name": "RIMTUZALCAP", "inchikey": "OVLIDRAJVMUEMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24F2N6O/c1-13-4-7-26(24-13)17-22-15(21-14-2-5-18(19,20)6-3-14)12-16(23-17)25-8-10-27-11-9-25/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,21,22,23)", "smiles": "Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)n1"}, {"compound_id": 3235874, "pref_name": "2-(NITROPROPYLAMINO)ETHYL NITRATE", "inchikey": "CMDDLXHEAXTRQD-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11N3O5/c1-2-3-6(7(9)10)4-5-13-8(11)12/h2-5H2,1H3", "smiles": "O=[N+]([O-])OCCN([N+](=O)[O-])CCC"}, {"compound_id": 3449262, "pref_name": "4-(4-BROMO-2-ETHOXYPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "XQYRRNMWXUVLFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrF2NO2/c1-2-22-15-8-10(18)6-7-11(15)14-9-23-17(21-14)16-12(19)4-3-5-13(16)20/h3-8,14H,2,9H2,1H3", "smiles": "CCOc1cc(Br)ccc1C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3232808, "pref_name": "SODIUM [1,1'-BIPHENYL]-4-SULPHONATE", "inchikey": "HZHAYUNJXPYUHH-UHFFFAOYSA-M", "inchi": "InChI=1/C12H10O3S.Na/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,(H,13,14,15);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC(=CC1)C=2C=CC=CC2"}, {"compound_id": 3450969, "pref_name": "(Z)-ETHOXYETHYL 2-CYANO-3-ISOPROPYL-3-(4-CHLOROPHENYL)-METHANEAMINOACRYLATE", "inchikey": "XORBJMBVBBUMDO-WUKNDPDISA-N", "inchi": "InChI=1S/C18H23ClN2O3/c1-4-23-9-10-24-18(22)16(11-20)17(13(2)3)21-12-14-5-7-15(19)8-6-14/h5-8,13,21H,4,9-10,12H2,1-3H3/b17-16+", "smiles": "CCOCCOC(=O)\\C(=C(\\NCc1ccc(Cl)cc1)/C(C)C)\\C#N"}, {"compound_id": 3234925, "pref_name": "HEPTAFLUOROBUTYL IODIDE", "inchikey": "AFHPVXVEXINDFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2F7I/c5-2(6,1-12)3(7,8)4(9,10)11/h1H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)CI"}, {"compound_id": 3224503, "pref_name": "ETHYL <U+03B3>-CYANO-<U+03B3>-METHYLBENZENEBUTYRATE", "inchikey": "PNOOWJWGNVEQPV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17NO2/c1-3-17-13(16)9-10-14(2,11-15)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3", "smiles": "N#CC(C=1C=CC=CC1)(C)CCC(=O)OCC"}, {"compound_id": 3449848, "pref_name": "(R)-1-(2-CHLOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "MOQXMCPULBKRLX-LLVKDONJSA-N", "inchi": "InChI=1S/C15H15ClN2O/c1-11(12-7-3-2-4-8-12)17-15(19)18-14-10-6-5-9-13(14)16/h2-11H,1H3,(H2,17,18,19)/t11-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccccc1Cl)c2ccccc2"}, {"compound_id": 3253865, "pref_name": "LYONISIDE", "inchikey": "NPJICTMALKLTFW-OFUAXYCQSA-N", "inchi": "InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1", "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)C"}, {"compound_id": 3238272, "pref_name": "3,4-DIMETHOXYPHENYL 2-PYRIDYL KETONE", "inchikey": "CUTYZBYXXYWWHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO3/c1-17-12-7-6-10(9-13(12)18-2)14(16)11-5-3-4-8-15-11/h3-9H,1-2H3", "smiles": "COc1ccc(cc1OC)C(=O)c1ncccc1"}, {"compound_id": 3455139, "pref_name": "N-(4-(2-CHLORO-1,1,2-TRIFLUOROETHYLTHIO)-2-METHYLPHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "BMVRZHPWFTVDGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClF5N2O2S/c1-8-7-9(28-17(22,23)15(18)21)5-6-12(8)24-16(27)25-14(26)13-10(19)3-2-4-11(13)20/h2-7,15H,1H3,(H2,24,25,26,27)", "smiles": "Cc1cc(SC(F)(F)C(F)Cl)ccc1NC(=O)NC(=O)c2c(F)cccc2F"}, {"compound_id": 3453471, "pref_name": "(E)-METHYL 2-(2-((3-(2,4-DIMETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "AYLQSPIMCXPWNM-PXLXIMEGSA-N", "inchi": "InChI=1S/C25H28N2O4/c1-16-11-12-20(17(2)13-16)23-18(3)24(27(4)26-23)31-14-19-9-7-8-10-21(19)22(15-29-5)25(28)30-6/h7-13,15H,14H2,1-6H3/b22-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(C)cc3C"}, {"compound_id": 3433614, "pref_name": "(+/-)-CIS-3-OXABICYCLO[4.3.0]NON-7-EN-2-ONE", "inchikey": "AOPUFOXDCYPIBN-RNFRBKRXSA-N", "inchi": "InChI=1S/C8H10O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-2,6-7H,3-5H2/t6-,7-/m1/s1", "smiles": "O=C1OC[C@H]2CC=CC[C@@H]12"}, {"compound_id": 3249708, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, NONYL ESTER", "inchikey": "LKEDKQWWISEKSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-11-15-13(14)12(2)3/h2,4-11H2,1,3H3", "smiles": "CCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3226569, "pref_name": "NITROBENZENE", "inchikey": "LQNUZADURLCDLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H", "smiles": "O=N(=O)c1ccccc1"}, {"compound_id": 3224706, "pref_name": "ETHYL 3-[4-[BIS[2-(BENZOYLOXY)ETHYL]AMINO]PHENYL]-2,3-DICYANOACRYLATE", "inchikey": "OWKBILOEFQPKBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H27N3O6/c1-2-38-31(37)28(22-33)27(21-32)23-13-15-26(16-14-23)34(17-19-39-29(35)24-9-5-3-6-10-24)18-20-40-30(36)25-11-7-4-8-12-25/h3-16H,2,17-20H2,1H3/b28-27+", "smiles": "CCOC(=O)/C(=C(C#N)/c1ccc(cc1)N(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)/C#N"}, {"compound_id": 2122862, "pref_name": "ACETOHYDROXAMIC ACID", "inchikey": "RRUDCFGSUDOHDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)", "smiles": "CC(=O)NO"}, {"compound_id": 3450942, "pref_name": "1-(3,5-DICHLOROPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "KBBQWDMNUIBGNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19Cl2NO3/c1-2-16(12-23-17-9-14(19)8-15(20)10-17)24-18(22)21-11-13-6-4-3-5-7-13/h3-10,16H,2,11-12H2,1H3,(H,21,22)", "smiles": "CCC(COc1cc(Cl)cc(Cl)c1)OC(=O)NCc2ccccc2"}, {"compound_id": 3240815, "pref_name": "CYCLOTETRADEC-3-EN-1-ONE", "inchikey": "IQPHHDUFUOUJFQ-NTMALXAHSA-N", "inchi": "InChI=1/C14H24O/c15-14-12-10-8-6-4-2-1-3-5-7-9-11-13-14/h8,10H,1-7,9,11-13H2", "smiles": "O=C1CC=CCCCCCCCCCC1"}, {"compound_id": 3247832, "pref_name": "CUMYL ETHYL ETHER", "inchikey": "JNPNJMJXGPZCNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-4-12-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3", "smiles": "CCOC(C)(C)c1ccccc1"}, {"compound_id": 3203582, "pref_name": "DIISOPENTYL DISULPHIDE", "inchikey": "MPYGLNNTOXLWOB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22S2/c1-9(2)5-7-11-12-8-6-10(3)4/h9-10H,5-8H2,1-4H3", "smiles": "S(SCCC(C)C)CCC(C)C"}, {"compound_id": 2125772, "pref_name": "AMISULPRIDE", "inchikey": "NTJOBXMMWNYJFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)", "smiles": "CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC"}, {"compound_id": 3439807, "pref_name": "5-[3-(3-CYANO-4,6-DIMETHYL-2-OXO-2H-PYRIDIN-1-YL)-PROPOXY]-3-METHYL-1-PHENYL-1HPYRAZOLE-4-CARBOXYLIC ACID METHYL ESTER", "inchikey": "FWJYTWVPLWAFIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N4O4/c1-15-13-16(2)26(21(28)19(15)14-24)11-8-12-31-22-20(23(29)30-4)17(3)25-27(22)18-9-6-5-7-10-18/h5-7,9-10,13H,8,11-12H2,1-4H3", "smiles": "COC(=O)c1c(C)nn(c1OCCCN2C(=CC(=C(C#N)C2=O)C)C)c3ccccc3"}, {"compound_id": 3210409, "pref_name": "A-CYCLOPROPYL-3,4-DIMETHYLBENZYL ALCOHOL", "inchikey": "NSHXDLNNWOMQPK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-8-3-4-11(7-9(8)2)12(13)10-5-6-10/h3-4,7,10,12-13H,5-6H2,1-2H3", "smiles": "OC(C1=CC=C(C(=C1)C)C)C2CC2"}, {"compound_id": 3201586, "pref_name": "(2R)-2-(TERT-BUTYLAMINO)-1-(3-CHLORO-4-HYDROXYPHENYL)PROPAN-1-ONE", "inchikey": "LSZBTGUSYVNVLH-MRVPVSSYSA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-6-11(16)10(14)7-9/h5-8,15-16H,1-4H3/t8-/m1/s1", "smiles": "C[C@H](C(=O)c1ccc(c(c1)Cl)O)NC(C)(C)C"}, {"compound_id": 3235980, "pref_name": "INOSITOL CYCLIC PHOSPHATE", "inchikey": "SXHMVNXROAUURW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)", "smiles": "OC1C(O)C(O)C2O[P](O)(=O)OC2C1O"}, {"compound_id": 3251733, "pref_name": "D,L-4-AMINO-3-HYDROXYBUTYRIC ACID", "inchikey": "YQGDEPYYFWUPGO-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)", "smiles": "NCC(O)CC(=O)O"}, {"compound_id": 3256124, "pref_name": "BIS(2-BUTOXYETHYL) PEROXYDICARBONATE", "inchikey": "SLZMTAPWENYSBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O8/c1-3-5-7-17-9-11-19-13(15)21-22-14(16)20-12-10-18-8-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCOCCOC(=O)OOC(=O)OCCOCCCC"}, {"compound_id": 3238012, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 1 EO", "inchikey": "YIBMFYVMZXAZPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20/h20H,2-19H2,1H3", "smiles": "OCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3440166, "pref_name": "3-ETHYL 5-PHENETHYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "HGXXGGLWEKZYOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3O4/c1-4-29-21(27)16-13(2)26-14(3)17(18(16)19-20(23)25-12-24-19)22(28)30-11-10-15-8-6-5-7-9-15/h5-9,12,18,26H,4,10-11H2,1-3H3,(H,24,25)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OCCc3ccccc3)C"}, {"compound_id": 2124691, "pref_name": "MITOTANE", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H", "smiles": "Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1"}, {"compound_id": 3194854, "pref_name": "ETHYL ORTHOBENZOATE", "inchikey": "BQFPCTXLBRVFJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O3/c1-4-14-13(15-5-2,16-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3", "smiles": "CCOC(OCC)(OCC)c1ccccc1"}, {"compound_id": 3244671, "pref_name": "2H-PYRAN-2-ONE, 6-BUTYLTETRAHYDRO-", "inchikey": "PXRBWNLUQYZAAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3", "smiles": "CCCCC1CCCC(=O)O1"}, {"compound_id": 2125041, "pref_name": "PRASUGREL HYDROCHLORIDE", "inchikey": "JALHGCPDPSNJNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20FNO3S.ClH/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;/h2-5,10,13,19H,6-9,11H2,1H3;1H", "smiles": "CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.Cl"}, {"compound_id": 3214518, "pref_name": "PHLORETIN, 4P-HYDROXY-GLUCURONIDE", "inchikey": "RJFGKPUMNZYKLG-ZFORQUDYSA-N", "inchi": "InChI=1S/C21H22O11/c22-10-4-1-9(2-5-10)3-6-12(23)15-13(24)7-11(8-14(15)25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-2,4-5,7-8,16-19,21-22,24-28H,3,6H2,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1", "smiles": "c1cc(ccc1CCC(=O)c1c(cc(cc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O"}, {"compound_id": 3453717, "pref_name": "N-SEC-BUTYL-6-FLUORO-7-(2,4,6-TRIFLUOROPHENYL)PYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "LESPWCHSBKLAIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14F4N4/c1-3-8(2)24-14-13(12-10(19)6-9(18)7-11(12)20)16(21)25-17-15(14)22-4-5-23-17/h4-8H,3H2,1-2H3,(H,23,24,25)", "smiles": "CCC(C)Nc1c(c(F)nc2nccnc12)c3c(F)cc(F)cc3F"}, {"compound_id": 3200230, "pref_name": "1-PROPYLHEPTYL DIHYDROGEN PHOSPHATE", "inchikey": "VEUUGZQJNGFYBU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H23O4P/c1-3-5-6-7-9-10(8-4-2)14-15(11,12)13/h10H,3-9H2,1-2H3,(H2,11,12,13)", "smiles": "O=P(O)(O)OC(CCC)CCCCCC"}, {"compound_id": 3196858, "pref_name": "2-METHYL-4,6-DICHLOROPYRIMIDINE", "inchikey": "FIMUTBLUWQGTIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4Cl2N2/c1-3-8-4(6)2-5(7)9-3/h2H,1H3", "smiles": "Cc1nc(Cl)cc(Cl)n1"}, {"compound_id": 3427008, "pref_name": "RAC-METHYL 2-(4-(6-CHLOROQUINOLIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "YLRQOFASNKACAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClNO4/c1-12(19(22)23-2)24-15-5-7-16(8-6-15)25-18-10-3-13-11-14(20)4-9-17(13)21-18/h3-12H,1-2H3", "smiles": "COC(=O)C(C)Oc1ccc(Oc2ccc3cc(Cl)ccc3n2)cc1"}, {"compound_id": 3262276, "pref_name": "2-DIETHYLAMINOPHENOL", "inchikey": "YOIQWFZSLGRZJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-3-11(4-2)9-7-5-6-8-10(9)12/h5-8,12H,3-4H2,1-2H3", "smiles": "CCN(CC)c1c(O)cccc1"}, {"compound_id": 3431780, "pref_name": "(R)-IMAZAQUIN", "inchikey": "CABMTIJINOIHOD-QGZVFWFLSA-N", "inchi": "InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1", "smiles": "CC(C)[C@@]1(C)N=C(NC1=O)c2nc3ccccc3cc2C(=O)O"}, {"compound_id": 3262099, "pref_name": "2-METHYLPENTANAL", "inchikey": "FTZILAQGHINQQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3", "smiles": "CCCC(C)C=O"}, {"compound_id": 3206421, "pref_name": "4-TERT-OCTYL-O-CRESOL (KENT TO VERIFY)", "inchikey": "DYKCNMUCTREDMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-11-9-12(7-8-13(11)16)15(5,6)10-14(2,3)4/h7-9,16H,10H2,1-6H3", "smiles": "Cc1c(O)ccc(c1)C(C)(C)CC(C)(C)C"}, {"compound_id": 3449458, "pref_name": "3,4-DI(2-NAPHTHYL)FUROXAN", "inchikey": "TZWMLMDUPXCVQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14N2O2/c25-24-22(20-12-10-16-6-2-4-8-18(16)14-20)21(23-26-24)19-11-9-15-5-1-3-7-17(15)13-19/h1-14H", "smiles": "[O-][n+]1onc(c2ccc3ccccc3c2)c1c4ccc5ccccc5c4"}, {"compound_id": 3218592, "pref_name": "ALUMINIUM CARBONATE", "inchikey": "PPQREHKVAOVYBT-UHFFFAOYSA-H", "inchi": "InChI=1S/3CH2O3.2Al/c3*2-1(3)4;;/h3*(H2,2,3,4);;/q;;;2*+3/p-6", "smiles": "[Al+3].[Al+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O"}, {"compound_id": 3210324, "pref_name": "1,3-DICHLORONAPHTHALENE", "inchikey": "AMCBMCWLCDERHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6H", "smiles": "Clc1cc(Cl)c2ccccc2c1"}, {"compound_id": 3205602, "pref_name": "TRIAZAMATE ACID", "inchikey": "AFBLYMRPEFNRJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O3S/c1-11(2,3)8-12-9(19-6-7(16)17)15(13-8)10(18)14(4)5/h6H2,1-5H3,(H,16,17)", "smiles": "CN(C)C(=O)n1nc(nc1SCC(O)=O)C(C)(C)C"}, {"compound_id": 3439362, "pref_name": "5',7'-DIBROMO-3-CHLORO-1-(2-NITROPHENYL)-4HSPIRO[AZETIDINE-2,-3'-INDOLE]-2',4(1'H)-DIONE", "inchikey": "KNZGPCSWPIODER-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Br2ClN3O4/c17-7-5-8-12(9(18)6-7)20-15(24)16(8)13(19)14(23)21(16)10-3-1-2-4-11(10)22(25)26/h1-6,13H,(H,20,24)", "smiles": "[O-][N+](=O)c1ccccc1N2C(=O)C(Cl)C23C(=O)Nc4c(Br)cc(Br)cc34"}, {"compound_id": 3430577, "pref_name": "2-(4-METHYLSTYRYL)-3-(5-STYRYL-1,3,4-THIADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE ", "inchikey": "YVLXZUIHCLCSJY-YTEMWHBBSA-N", "inchi": "InChI=1S/C27H20N4OS/c1-19-11-13-21(14-12-19)15-17-24-28-23-10-6-5-9-22(23)26(32)31(24)27-30-29-25(33-27)18-16-20-7-3-2-4-8-20/h2-18H,1H3/b17-15+,18-16+", "smiles": "Cc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4nnc(\\C=C\\c5ccccc5)s4)cc1"}, {"compound_id": 3426925, "pref_name": "SID26755315 ", "inchikey": "GUSIRLMAICXUKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H36N4O4/c35-27(11-17-33-13-3-1-4-14-33)31-21-7-9-23-25(19-21)29(37)24-10-8-22(20-26(24)30(23)38)32-28(36)12-18-34-15-5-2-6-16-34/h7-10,19-20H,1-6,11-18H2,(H,31,35)(H,32,36)", "smiles": "O=C(CCN1CCCCC1)Nc2ccc3C(=O)c4cc(NC(=O)CCN5CCCCC5)ccc4C(=O)c3c2"}, {"compound_id": 3252655, "pref_name": "BIS[[2,2'-[OXYBIS[4,1-PHENYLENEAZO-4,1-PHENYLENE(ETHYLIMINO)]]ETHYL]TRIETHYLAMMONIUM] DICHLORIDE", "inchikey": "WINDWXXELFXLFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H64N8O/c1-9-49(33-35-51(11-3,12-4)13-5)41-25-17-37(18-26-41)45-47-39-21-29-43(30-22-39)53-44-31-23-40(24-32-44)48-46-38-19-27-42(28-20-38)50(10-2)34-36-52(14-6,15-7)16-8/h17-32H,9-16,33-36H2,1-8H3/q+2", "smiles": "[Cl-].[Cl-].CCN(CC[N+](CC)(CC)CC)c1ccc(cc1)N=Nc2ccc(Oc3ccc(cc3)N=Nc4ccc(cc4)N(CC)CC[N+](CC)(CC)CC)cc2"}, {"compound_id": 3233823, "pref_name": "DIETHYL 2-METHYL-4,5-DIOXO-1,3-CYCLOPENTANECARBOXYLATE", "inchikey": "NYYROUZBOZYRNE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O6/c1-4-17-11(15)7-6(3)8(10(14)9(7)13)12(16)18-5-2/h6-8H,4-5H2,1-3H3", "smiles": "O=C(OCC)C1C(=O)C(=O)C(C(=O)OCC)C1C"}, {"compound_id": 2124927, "pref_name": "PENICILLIN G POTASSIUM", "inchikey": "IYNDLOXRXUOGIU-LQDWTQKMSA-M", "inchi": "InChI=1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]"}, {"compound_id": 3433092, "pref_name": "5-METHOXY-2-METHYL-3-(NONYLAMINO)NAPHTHALENE-1,4-DIONE", "inchikey": "KBZQOHAPXLVIFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29NO3/c1-4-5-6-7-8-9-10-14-22-19-15(2)20(23)16-12-11-13-17(25-3)18(16)21(19)24/h11-13,22H,4-10,14H2,1-3H3", "smiles": "CCCCCCCCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O"}, {"compound_id": 3219039, "pref_name": "3-METHOXY-4-(METHOXYMETHOXY)BENZALDEHYDE", "inchikey": "QWQRYWWOQOUPQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-7-14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,7H2,1-2H3", "smiles": "COCOc1c(OC)cc(C=O)cc1"}, {"compound_id": 3201175, "pref_name": "(3E)-3,7-DIMETHYLOCTA-1,3,7-TRIENE (ALPHA-OCIMENE)", "inchikey": "XJPBRODHZKDRCB-CSKARUKUSA-N", "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+", "smiles": "CC(=C)CC/C=C(C)/C=C"}, {"compound_id": 3234401, "pref_name": "2,5-DIMETHYL-3-THIOISOVALERYLFURAN", "inchikey": "XFNLWIPNTYNNJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3", "smiles": "CC(C)CC(=O)Sc1c(C)oc(C)c1"}, {"compound_id": 3238509, "pref_name": "1-[3-(DIMETHYLAMINO)PROPYL]-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "JNWKGIYXOBPFOY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17N3O2/c1-9-7-11(16)15(6-4-5-14(2)3)12(17)10(9)8-13/h7,16H,4-6H2,1-3H3", "smiles": "N#CC=1C(=O)N(C(O)=CC1C)CCCN(C)C"}, {"compound_id": 3427628, "pref_name": "1'-[3-(3-CHLOROPHENYL)-4-METHYL(PHENYL)SULFONAMIDOBUTYL]SPIRO[2,3-DIHYDRO-1H-INDOLE-3,4'-(HEXAHYDROPYRIDINE)] ", "inchikey": "LFBWQMUZWRCTEN-XMMPIXPASA-N", "inchi": "InChI=1S/C29H34ClN3O2S/c1-32(36(34,35)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-33-18-15-29(16-19-33)22-31-28-13-6-5-12-27(28)29/h2-13,20,24,31H,14-19,21-22H2,1H3/t24-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CNc3ccccc23)c4cccc(Cl)c4)S(=O)(=O)c5ccccc5"}, {"compound_id": 3445881, "pref_name": "4-(PHENYLAZO)-1,7-BIS-(4-HYDROXY-3-METHOXY-PHENYL)-HEPTA-1,6-DIENE-3,5-DIONE", "inchikey": "NJFHYVBPRZUILT-WFYKWJGLSA-N", "inchi": "InChI=1S/C27H24N2O6/c1-34-25-16-18(8-12-21(25)30)10-14-23(32)27(29-28-20-6-4-3-5-7-20)24(33)15-11-19-9-13-22(31)26(17-19)35-2/h3-17,28,30-31H,1-2H3/b14-10+,15-11+", "smiles": "COc1cc(\\C=C\\C(=O)C(=NNc2ccccc2)C(=O)\\C=C\\c3ccc(O)c(OC)c3)ccc1O"}, {"compound_id": 3436979, "pref_name": "ENTAGENIC ACID", "inchikey": "BUOLSBLQAQNNJC-ROVCOPEHSA-N", "inchi": "InChI=1S/C30H48O5/c1-25(2)14-15-30(24(34)35)18(16-25)17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)22(32)23(30)33/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29-,30+/m0/s1", "smiles": "CC1(C)CC[C@@]2([C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3234130, "pref_name": "DISODIUM 3-HYDROXY-4-[(4-METHYL-2-SULPHONATOPHENYL)AZO]-2-NAPHTHOATE", "inchikey": "VPWFPZBFBFHIIL-UHFFFAOYSA-L", "inchi": "InChI=1/C18H14N2O6S.2Na/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)c3cc(C)ccc3N=Nc1c2ccccc2cc(C([O-])=O)c1O"}, {"compound_id": 3236905, "pref_name": "DIHEXYL NONANEDIOATE", "inchikey": "MJOKHGMXPJXFTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O4/c1-3-5-7-14-18-24-20(22)16-12-10-9-11-13-17-21(23)25-19-15-8-6-4-2/h3-19H2,1-2H3", "smiles": "CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC"}, {"compound_id": 3218536, "pref_name": "N-[1-[4-(AMINOSULPHONYL)PHENYL]ETHYL]-5-METHYLISOXAZOLE-3-CARBOXAMIDE", "inchikey": "HIPMCUXNGJSHNU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15N3O4S/c1-8-7-12(16-20-8)13(17)15-9(2)10-3-5-11(6-4-10)21(14,18)19/h3-7,9H,1-2H3,(H,15,17)(H2,14,18,19)", "smiles": "O=C(NC(C1=CC=C(C=C1)S(=O)(=O)N)C)C2=NOC(=C2)C"}, {"compound_id": 3222832, "pref_name": "3-HYDROXY-4-[(4-METHYL-2-SULPHOPHENYL)AZO]-2-NAPHTHOIC ACID", "inchikey": "JYNBEDVXQNFTOX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14N2O6S/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23/h2-9,21H,1H3,(H,22,23)(H,24,25,26)", "smiles": "OS(=O)(=O)c3cc(C)ccc3N=Nc1c2ccccc2cc(C(O)=O)c1O"}, {"compound_id": 3249169, "pref_name": "1,3,3-TRIMETHYLCYCLOHEXENE", "inchikey": "FFIDVTCKFVYQCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16/c1-8-5-4-6-9(2,3)7-8/h7H,4-6H2,1-3H3", "smiles": "CC1=CC(C)(C)CCC1"}, {"compound_id": 3234032, "pref_name": "2-(2-FURYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "RUMMFSKZAJIGOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O2/c1-2-5-9(6-3-1)11-13-14-12(16-11)10-7-4-8-15-10/h1-8H", "smiles": "o1cccc1c1nnc(o1)c1ccccc1"}, {"compound_id": 3206700, "pref_name": "4,8-DIMETHYLDECANAL", "inchikey": "XAUQKOJHYTYNRM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h10-12H,4-9H2,1-3H3", "smiles": "O=CCCC(C)CCCC(C)CC"}, {"compound_id": 3449286, "pref_name": "4-(4-DECYL-2-METHOXYPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "KDUODCMJNKMQFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H33F2NO2/c1-3-4-5-6-7-8-9-10-12-19-15-16-20(24(17-19)30-2)23-18-31-26(29-23)25-21(27)13-11-14-22(25)28/h11,13-17,23H,3-10,12,18H2,1-2H3", "smiles": "CCCCCCCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(OC)c1"}, {"compound_id": 3203630, "pref_name": "3-(PERFLUOROTETRADECYL)-2-HYDROXYPROPYL DIHYDROGEN PHOSPHATE", "inchikey": "OPYLRJAHXRPJLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H8F29O5P/c18-4(19,1-3(47)2-51-52(48,49)50)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)46/h3,47H,1-2H2,(H2,48,49,50)", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)CO[P](O)(O)=O"}, {"compound_id": 3427319, "pref_name": "N-(5-TERT-BUTYL-4,5-DIHYDRO-ISOXAZOL-3-YLMETHYL)-2-CYANO-2-[(E)-METHOXYIMINO]-ACETAMIDE ", "inchikey": "LRQSVMNOFZJLCY-CXUHLZMHSA-N", "inchi": "InChI=1S/C12H18N4O3/c1-12(2,3)10-5-8(15-19-10)7-14-11(17)9(6-13)16-18-4/h10H,5,7H2,1-4H3,(H,14,17)/b16-9+", "smiles": "CO\\N=C(/C#N)\\C(=O)NCC1=NOC(C1)C(C)(C)C"}, {"compound_id": 3257373, "pref_name": "2-NAPHTHALENESULFONIC ACID, 7-AMINO-4-HYDROXY-3-[(4-METHOXY-2-SULFOPHENYL)AZO]-", "inchikey": "ZPRUFNWBYQKDGT-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15N3O8S2/c1-28-11-3-5-13(14(8-11)29(22,23)24)19-20-16-15(30(25,26)27)7-9-6-10(18)2-4-12(9)17(16)21/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27)", "smiles": "O=S(=O)(O)C1=CC(OC)=CC=C1N=NC=2C(O)=C3C=CC(N)=CC3=CC2S(=O)(=O)O"}, {"compound_id": 3218327, "pref_name": "4-CHLOROBENZYLAMINE", "inchikey": "YMVFJGSXZNNUDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2", "smiles": "NCc1ccc(Cl)cc1"}, {"compound_id": 3195547, "pref_name": "BENZOIC ACID, 4-[(5-CYANO-1-ETHYL-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-3-PYRIDINYL)AZO]-, 2-(2-METHOXYETHOXY)ETHYL ESTER", "inchikey": "OTCNHXNUTUCSBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O6/c1-4-25-19(26)17(13-22)14(2)18(20(25)27)24-23-16-7-5-15(6-8-16)21(28)31-12-11-30-10-9-29-3/h5-8,23H,4,9-12H2,1-3H3/b24-18-", "smiles": "CCN1C(=O)/C(=NNc2ccc(cc2)C(=O)OCCOCCOC)/C(=C(C#N)C1=O)C"}, {"compound_id": 3210578, "pref_name": "3,7,11,15-TETRAMETHYLHEXADECAN-3-OL", "inchikey": "CVPIIXFZNPKANT-UHFFFAOYSA-N", "inchi": "InChI=1/C20H42O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h17-19,21H,7-16H2,1-6H3", "smiles": "OC(C)(CC)CCCC(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3201621, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-BIS[(4-PHENOXYPHENYL)AMINO]-", "inchikey": "QFYZUUMEXXFCKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H26N2O4/c41-37-32-14-8-16-34(40-26-19-23-30(24-20-26)44-28-11-5-2-6-12-28)36(32)38(42)31-13-7-15-33(35(31)37)39-25-17-21-29(22-18-25)43-27-9-3-1-4-10-27/h1-24,39-40H", "smiles": "O=C1c2cccc(Nc3ccc(Oc4ccccc4)cc3)c2C(=O)c2c1c(Nc1ccc(Oc3ccccc3)cc1)ccc2"}, {"compound_id": 3426751, "pref_name": "PARA-METHOXYAMPHETAMINE", "inchikey": "NEGYEDYHPHMHGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3", "smiles": "COc1ccc(CC(C)N)cc1"}, {"compound_id": 3201165, "pref_name": "6-BROMO-2-NAPHTHYL BETA-D-GLUCOPYRANOSIDE", "inchikey": "NLRXQZJJCPRATR-IBEHDNSVSA-N", "inchi": "InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13-,14+,15-,16-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cc3c(cc2)cc(Br)cc3)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3431633, "pref_name": "1-MORPHOLINO-2-P-TOLYLETHANETHIONE ", "inchikey": "MLMDFWXUVWJOQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NOS/c1-11-2-4-12(5-3-11)10-13(16)14-6-8-15-9-7-14/h2-5H,6-10H2,1H3", "smiles": "Cc1ccc(CC(=S)N2CCOCC2)cc1"}, {"compound_id": 2123228, "pref_name": "BRIMONIDINE TARTRATE", "inchikey": "QZHBYNSSDLTCRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3193354, "pref_name": "(3-CHLOROPROPOXY)BENZENE", "inchikey": "AZXLOLRTEJEZHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2", "smiles": "ClCCCOc1ccccc1"}, {"compound_id": 3449081, "pref_name": "REL-(1R,6R)-3-(4-(METHYLTHIO)-2-NITROBENZOYL)BICYCLO[4.1.0]HEPTANE-2,4-DIONE", "inchikey": "CJWFQSUCJQZBMZ-NIHIGFJPSA-N", "inchi": "InChI=1S/C15H13NO5S/c1-22-8-2-3-9(11(6-8)16(20)21)14(18)13-12(17)5-7-4-10(7)15(13)19/h2-3,6-7,10,13H,4-5H2,1H3/t7-,10-,13?/m1/s1", "smiles": "CSc1ccc(C(=O)C2C(=O)C[C@H]3C[C@H]3C2=O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3441475, "pref_name": "(2S,3S)-ETHYL 2-(3-((6-CHLOROPYRIDIN-3-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)-3-METHYLPENTANOATE", "inchikey": "WUTOHHJOVCIYJI-WFASDCNBSA-N", "inchi": "InChI=1S/C17H25ClN6O4/c1-4-12(3)15(16(25)28-5-2)23-10-20-17(21-24(26)27)22(11-23)9-13-6-7-14(18)19-8-13/h6-8,12,15H,4-5,9-11H2,1-3H3,(H,20,21)/t12-,15-/m0/s1", "smiles": "CCOC(=O)[C@H]([C@@H](C)CC)N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1"}, {"compound_id": 3229213, "pref_name": "MONOPOTASSIUM 6-CHLORO-3,4-DIHYDRO-3-(TRICHLOROMETHYL)-2H-1,2,4-BENZOTHIADIAZINE-7-SULPHONAMIDATE 1,1-DIOXIDE", "inchikey": "UHDOKQRRBNOVNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN2S/c1-15-7-12-19(13-20(15)23)24-22-25-21(14-26-22)18-10-8-17(9-11-18)16-5-3-2-4-6-16/h2-14H,1H3,(H,24,25)", "smiles": "[H+].[Br-].Cc1ccc(Nc2scc(n2)c3ccc(cc3)c4ccccc4)cc1Cl"}, {"compound_id": 3216139, "pref_name": "4-[(2-ARSONOPHENYL)AZO]-3-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "XQVKLMRIZCRVPO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13AsN2O10S2/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29)", "smiles": "O[As](O)(=O)c3ccccc3N=Nc1c2ccc(cc2cc(c1O)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3222224, "pref_name": "4-((2,4-DICHLOROBENZOYL)AMINO)-5-HYDROXYNAPHTHALENE-1,7-DISULPHONIC ACID", "inchikey": "JHXRWWCYQHFYAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl2NO8S2/c18-8-1-2-10(12(19)5-8)17(22)20-13-3-4-15(30(26,27)28)11-6-9(29(23,24)25)7-14(21)16(11)13/h1-7,21H,(H,20,22)(H,23,24,25)(H,26,27,28)", "smiles": "Oc1c2c(NC(=O)c3c(Cl)cc(Cl)cc3)ccc(c2cc(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3210370, "pref_name": "CHRYSENE", "inchikey": "WDECIBYCCFPHNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H", "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43"}, {"compound_id": 3254181, "pref_name": "N-ACETYL-L-PHENYLALANINE", "inchikey": "CBQJSKKFNMDLON-JTQLQIEISA-N", "inchi": "InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1", "smiles": "O=C(O)C(NC(=O)C)Cc1ccccc1"}, {"compound_id": 3224653, "pref_name": "C16-LAS", "inchikey": "KJORMGGHDPSQSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)26(23,24)25/h17-20H,2-16H2,1H3,(H,23,24,25)", "smiles": "CCCCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3238396, "pref_name": "DIOXABENZOFOS", "inchikey": "OUNSASXJZHBGAI-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3/t12-/m1/s1", "smiles": "COP1(=S)OCc2c(O1)cccc2"}, {"compound_id": 3240722, "pref_name": "SEMOTIADIL", "inchikey": "RKXVEXUAWGRFNP-MUUNZHRXSA-N", "inchi": "InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3/t28-/m1/s1", "smiles": "COc1ccc(OCCCN(C)CCOc2ccc3OCOc3c2)c(c1)[C@H]4Sc5ccccc5N(C)C4=O"}, {"compound_id": 3261911, "pref_name": "TRIPROPYL PHOSPHATE", "inchikey": "RXPQRKFMDQNODS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3", "smiles": "CCCOP(=O)(OCCC)OCCC"}, {"compound_id": 3246901, "pref_name": "DIHYDRO-5-METHYLENEFURAN-2(3H)-ONE", "inchikey": "SIFBVNDLLGPEKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h1-3H2", "smiles": "C=C1CCC(=O)O1"}, {"compound_id": 3240134, "pref_name": "DECANE, 1-(ETHENYLOXY)-", "inchikey": "NSOAQRMLVFRWIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-3-5-6-7-8-9-10-11-12-13-4-2/h4H,2-3,5-12H2,1H3", "smiles": "CCCCCCCCCCOC=C"}, {"compound_id": 3254904, "pref_name": "CLOMETOCILLIN [INN:DCF]", "inchikey": "JKXQBIZCQJLVOS-GSNLGQFWSA-N", "inchi": "InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccc(c(c3)Cl)Cl)OC)C(=O)O)C"}, {"compound_id": 3261425, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-(2-METHOXYPHENYL)-4-OXOCHROMEN-7-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "GIBGBAIGIFSNRL-QAKXDBDYSA-N", "inchi": "InChI=1S/C22H20O10/c1-29-14-5-3-2-4-12(14)16-9-13(23)11-7-6-10(8-15(11)31-16)30-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22?/m0/s1", "smiles": "COc1ccccc1c1cc(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3236755, "pref_name": "CIS-4-METHYLCYCLOHEXYL ACETATE", "inchikey": "VJBFCCCTSQEGMH-OTSSQURYSA-N", "inchi": "InChI=1/C9H16O2/c1-7-3-5-9(6-4-7)11-8(2)10/h7,9H,3-6H2,1-2H3", "smiles": "O=C(OC1CCC(C)CC1)C"}, {"compound_id": 3251021, "pref_name": "L-IFOSFAMIDE", "inchikey": "RAXABQCFPAWRSY-AHMWTOSDSA-N", "inchi": "InChI=1S/C9H18Cl3N2O3P/c10-2-5-13(6-3-11)18(16)14(7-4-12)9(15)1-8-17-18/h9,15H,1-8H2/t9?,18-/m0/s1", "smiles": "C1CO[P@@](=O)(N(CCCl)CCCl)N(CCCl)C1O"}, {"compound_id": 3429348, "pref_name": "2-(4-((4'-CHLORO-4-(PIPERIDINE-1-CARBONYL)BIPHENYL-2-YL)METHOXY)-2-FLUOROPHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "QHMSRISIRCNPDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H37ClFN3O4/c40-29-13-9-25(10-14-29)32-16-11-26(38(45)43-19-5-2-6-20-43)21-28(32)24-48-31-15-17-33(34(41)23-31)37-42-35-22-27(39(46)47)12-18-36(35)44(37)30-7-3-1-4-8-30/h9-18,21-23,30H,1-8,19-20,24H2,(H,46,47)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4cc(ccc4c5ccc(Cl)cc5)C(=O)N6CCCCC6)cc3F)n2C7CCCCC7"}, {"compound_id": 3222098, "pref_name": "PHENOL, 4-BUTYL-2,6-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "WTWGHNZAQVTLSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O/c1-8-9-10-13-11-14(17(2,3)4)16(19)15(12-13)18(5,6)7/h11-12,19H,8-10H2,1-7H3", "smiles": "CCCCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3202788, "pref_name": "IPROTIAZEM", "inchikey": "JSLZUBLGGPEVQN-DIPNUNPCSA-N", "inchi": "InChI=1S/C37H49N3O5S/c1-27(2)37(36(41)38(3)30-14-8-10-16-34(30)46-37)29-13-7-9-15-31(29)45-24-12-11-18-39-20-22-40(23-21-39)19-17-28-25-32(42-4)35(44-6)33(26-28)43-5/h7-10,13-16,25-27H,11-12,17-24H2,1-6H3/t37-/m1/s1", "smiles": "COc1cc(CCN2CCN(CCCCOc3ccccc3[C@]4(Sc5ccccc5N(C)C4=O)C(C)C)CC2)cc(OC)c1OC"}, {"compound_id": 2324175, "pref_name": "MECLOFENAMIC ACID", "inchikey": "SBDNJUWAMKYJOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)", "smiles": "Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl"}, {"compound_id": 3443763, "pref_name": "1-(1-(2-HYDROXYPHENYL)ETHYLIDENE)-4-(2-PHENOXYPHENYL)SEMICARBAZIDE", "inchikey": "OHVIPHSSMUNNLT-HZHRSRAPSA-N", "inchi": "InChI=1S/C21H19N3O3/c1-15(17-11-5-7-13-19(17)25)23-24-21(26)22-18-12-6-8-14-20(18)27-16-9-3-2-4-10-16/h2-14,25H,1H3,(H2,22,24,26)/b23-15+", "smiles": "C\\C(=N/NC(=O)Nc1ccccc1Oc2ccccc2)\\c3ccccc3O"}, {"compound_id": 3215514, "pref_name": "2-METHYLINDAN-4-OL", "inchikey": "AJZJWTXGQXUPNB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O/c1-7-5-8-3-2-4-10(11)9(8)6-7/h2-4,7,11H,5-6H2,1H3", "smiles": "OC1=CC=CC2=C1CC(C)C2"}, {"compound_id": 3225828, "pref_name": "CARBONIC ACID, DI-2-PROPEN-1-YL ESTER", "inchikey": "JKJWYKGYGWOAHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O3/c1-3-5-9-7(8)10-6-4-2/h3-4H,1-2,5-6H2", "smiles": "C=CCOC(=O)OCC=C"}, {"compound_id": 3196549, "pref_name": "4-HYDROXYVALERIC ACID", "inchikey": "FMHKPLXYWVCLME-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O3/c1-4(6)2-3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)", "smiles": "O=C(O)CCC(O)C"}, {"compound_id": 3248833, "pref_name": "SODIUM 2-(1-CARBOXYLATOETHOXY)-1-METHYL-2-OXOETHYL OLEATE", "inchikey": "LJXQVMLSQZESSP-AFEZEDKISA-M", "inchi": "InChI=1/C24H42O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h11-12,20-21H,4-10,13-19H2,1-3H3,(H,26,27);/q;+1/p-1/b12-11-;", "smiles": "[Na+].CCCCCCCCC=C/CCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-]"}, {"compound_id": 3196284, "pref_name": "7-HYDROXYISOFLAVONE", "inchikey": "WMKOZARWBMFKAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H", "smiles": "Oc1ccc2c(occ(c2=O)c2ccccc2)c1"}, {"compound_id": 2128109, "pref_name": "S-3304", "inchikey": "YWCLDDLVLSQGSZ-JOCHJYFZSA-N", "inchi": "InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m1/s1", "smiles": "Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1"}, {"compound_id": 3240278, "pref_name": "13-\u00df-ETHYL-3-METHOXYGONA-2,5(10)-DIEN-17-ONE", "inchikey": "PQMRKLSVUBRLLQ-XSYGEPLQSA-N", "inchi": "InChI=1/C20H28O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-18H,3-4,6-12H2,1-2H3", "smiles": "CC[C@]12CC[C@H]3[C@@H](CCC4=C3CC=C(C4)OC)[C@@H]1CCC2=O"}, {"compound_id": 3441628, "pref_name": "N-(4-(4-METHOXYPHENYL)THIAZOL-2-YL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "XNEWYVQXWDIDKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O2S2/c1-8-12(22-18-17-8)13(19)16-14-15-11(7-21-14)9-3-5-10(20-2)6-4-9/h3-7H,1-2H3,(H,15,16,19)", "smiles": "COc1ccc(cc1)c2csc(NC(=O)c3snnc3C)n2"}, {"compound_id": 3259242, "pref_name": "BIS(2-OXO-1,2-DIPHENYLETHYL) (METHYLENEDICYCLOHEXANE-4,1-DIYL)DICARBAMATE", "inchikey": "YQWPDWHCQZWVLX-UHFFFAOYSA-N", "inchi": "InChI=1/C43H46N2O6/c46-38(32-13-5-1-6-14-32)40(34-17-9-3-10-18-34)50-42(48)44-36-25-21-30(22-26-36)29-31-23-27-37(28-24-31)45-43(49)51-41(35-19-11-4-12-20-35)39(47)33-15-7-2-8-16-33/h1-20,30-31,36-37,40-41H,21-29H2,(H,44,48)(H,45,49)", "smiles": "O=C(OC(C(=O)C=1C=CC=CC1)C=2C=CC=CC2)NC3CCC(CC3)CC4CCC(NC(=O)OC(C(=O)C=5C=CC=CC5)C=6C=CC=CC6)CC4"}, {"compound_id": 3212347, "pref_name": "3,7-DIMETHYLOCTA-1,3,6-TRIEN-1-YL ACETATE", "inchikey": "ITCDJGPMQHIRKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6-9H,5H2,1-4H3", "smiles": "O=C(OC=CC(=CCC=C(C)C)C)C"}, {"compound_id": 3222364, "pref_name": "(1H,1H-PERFLUORO-12-METHYLTRIDECYL)OXIRANE", "inchikey": "DIDOQTSWDGCVSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H5F27O/c17-4(18,1-3-2-44-3)6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)13(34,35)11(30,31)9(26,27)7(22,23)5(19,15(38,39)40)16(41,42)43/h3H,1-2H2", "smiles": "C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1OC1"}, {"compound_id": 3234952, "pref_name": "4,7,10,13-TETRAOXAHEXADECANEDINITRILE", "inchikey": "KCHBZKXCYRHBDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O4/c13-3-1-5-15-7-9-17-11-12-18-10-8-16-6-2-4-14/h1-2,5-12H2", "smiles": "N#CCCOCCOCCOCCOCCC#N"}, {"compound_id": 3214795, "pref_name": "CHLORFENETHOL", "inchikey": "URYAFVKLYSEINW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12Cl2O/c1-14(17,10-2-6-12(15)7-3-10)11-4-8-13(16)9-5-11/h2-9,17H,1H3", "smiles": "CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3214073, "pref_name": "DIBUTYL CYCLOHEX-4-ENE-1,2-DICARBOXYLATE", "inchikey": "ANOXPYCDNXHEEE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-8,13-14H,3-6,9-12H2,1-2H3", "smiles": "O=C(OCCCC)C1CC=CCC1C(=O)OCCCC"}, {"compound_id": 3260010, "pref_name": "ALLURA RED C.I.16035", "inchikey": "CEZCCHQBSQPRMU-UHFFFAOYSA-L", "inchi": 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"InChI=1S/C14H14F3N3O3/c1-3-22-19-12(21)11-8-20(2)18-13(11)23-10-6-4-5-9(7-10)14(15,16)17/h4-8H,3H2,1-2H3,(H,19,21)", "smiles": "CCONC(=O)c1cn(C)nc1Oc2cccc(c2)C(F)(F)F"}, {"compound_id": 3234327, "pref_name": "2-AMINO-N-METHYLACETAMIDE", "inchikey": "UUYDPHCMCYSNAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O/c1-5-3(6)2-4/h2,4H2,1H3,(H,5,6)", "smiles": "CNC(=O)C[NH3+]"}, {"compound_id": 3233126, "pref_name": "CYCLOHEXANOL, 1-[(1,1-DIMETHYLETHYL)AZO]-", "inchikey": "VZOZJPYUNZSWAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2O/c1-9(2,3)11-12-10(13)7-5-4-6-8-10/h13H,4-8H2,1-3H3/b12-11+", "smiles": "CC(C)(C)N=NC1(O)CCCCC1"}, {"compound_id": 3240378, "pref_name": "CYCLOHEXANEACETIC ACID, 2-PROPENYL ESTER", "inchikey": "UECFOOSFSUDPOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2,10H,1,3-9H2", "smiles": "C=CCOC(=O)CC1CCCCC1"}, {"compound_id": 3257181, "pref_name": "OCT-4-ENE-1,8-DIAMINE", "inchikey": "DRHRDPAGERBYMT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18N2/c9-7-5-3-1-2-4-6-8-10/h1-2H,3-10H2", "smiles": "NCCCC=CCCCN"}, {"compound_id": 3201042, "pref_name": "7-BUT-2-YNYL-8-[(R)-3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PIPERIDIN-1-YL]-3-METHYL-1-(4-METHYL-QUINAZOLIN-2-YLMETHYL)-3,7-DIHYDRO-PURINE-2,6-DIONE", "inchikey": "OXVXJPINFRNEPM-OAQYLSRUSA-N", "inchi": "InChI=1S/C33H30N8O4/c1-4-5-17-39-27-28(37(3)33(45)40(31(27)44)19-26-34-20(2)22-12-8-9-15-25(22)35-26)36-32(39)38-16-10-11-21(18-38)41-29(42)23-13-6-7-14-24(23)30(41)43/h6-9,12-15,21H,10-11,16-19H2,1-3H3/t21-/m1/s1", "smiles": "CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@H](C1)N1C(=O)c2ccccc2C1=O"}, {"compound_id": 3198698, "pref_name": "BIS(2-CHLOROETHOXY)DIMETHYLSILANE", "inchikey": "JNMHGVGUMWBNFX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14Cl2O2Si/c1-11(2,9-5-3-7)10-6-4-8/h3-6H2,1-2H3", "smiles": "ClCCO[Si](OCCCl)(C)C"}, {"compound_id": 3244591, "pref_name": "FUBROGONIUM", "inchikey": "BARVHWUQZBZQAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23BrNO3/c1-5-16(4,6-2)10-9-11(3)18-14(17)12-7-8-13(15)19-12/h7-8,11H,5-6,9-10H2,1-4H3/q+1", "smiles": "[I-].CC[N+](C)(CC)CCC(C)OC(=O)c1oc(Br)cc1"}, {"compound_id": 3217504, "pref_name": "TRISODIUM 3-[[4-(ALLYLSULPHONYL)PHENYL]AZO]-4-AMINO-6-[[5-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHONATOPHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "NYPSNPPQIZWIMX-UHFFFAOYSA-K", "inchi": "InChI=1/C28H21Cl2N9O12S4.3Na/c1-2-9-52(41,42)16-6-3-14(4-7-16)36-38-23-19(54(46,47)48)10-13-11-20(55(49,50)51)24(25(40)21(13)22(23)31)39-37-17-12-15(5-8-18(17)53(43,44)45)32-28-34-26(29)33-27(30)35-28;;;/h2-8,10-12,40H,1,9,31H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,32,33,34,35);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(C=C4)S(=O)(=O)CC=C)C3N)S(=O)(=O)[O-])NC=5N=C(Cl)N=C(Cl)N5"}, {"compound_id": 3194916, "pref_name": "N,N'''-ETHYLENEBISGUANIDINE DIHYDROCHLORIDE", "inchikey": "MXMXYRFYLKFSCR-UHFFFAOYSA-N", "inchi": "InChI=1/C4H12N6.2ClH/c5-3(6)9-1-2-10-4(7)8;;/h1-2H2,(H4,5,6,9)(H4,7,8,10);2*1H", "smiles": "Cl.Cl.N=C(N)NCCNC(=N)N"}, {"compound_id": 3429959, "pref_name": "ETHYL 5-AMINO-2-METHYL-4-PHENYL-7,8-DIHYDRO-6H-CYCLOPENTA[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "YXNFFIJMMWEUIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O2/c1-3-26-21(25)16-12(2)23-20-18(17(16)13-8-5-4-6-9-13)19(22)14-10-7-11-15(14)24-20/h4-6,8-9H,3,7,10-11H2,1-2H3,(H2,22,23,24)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCc3c(N)c2c1c4ccccc4"}, {"compound_id": 3225972, "pref_name": "1,5-DIMETHYLCYCLOPENTENE", "inchikey": "RIICRLQIUAAOOE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12/c1-6-4-3-5-7(6)2/h4,7H,3,5H2,1-2H3", "smiles": "C1=C(C)C(C)CC1"}, {"compound_id": 3248603, "pref_name": "4,4'-BIS[(4-ANILINO-6-METHYLAMINO-S-TRIAZIN-2-YL)AMINO]-2,2'-STILBENEDISULFONIC ACID", "inchikey": "VSNAWXHIKBJFHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H32N12O6S2/c1-35-29-41-31(37-23-9-5-3-6-10-23)45-33(43-29)39-25-17-15-21(27(19-25)53(47,48)49)13-14-22-16-18-26(20-28(22)54(50,51)52)40-34-44-30(36-2)42-32(46-34)38-24-11-7-4-8-12-24/h3-20H,1-2H3,(H,47,48,49)(H,50,51,52)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46)/b14-13+", "smiles": "CNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3c(cc(Nc4nc(Nc5ccccc5)nc(NC)n4)cc3)S(=O)(=O)O)c(c2)S(=O)(=O)O)n1"}, {"compound_id": 3434555, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-(2-(TRIFLUOROMETHYL)PHENYL)ETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "IJKZDDJTJKMXOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26F4N4O2S/c1-15-12-13-18(14-21(15)27)34(25(36)22-16(2)37-33-32-22)23(24(35)31-17-8-4-3-5-9-17)19-10-6-7-11-20(19)26(28,29)30/h6-7,10-14,17,23H,3-5,8-9H2,1-2H3,(H,31,35)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccccc3C(F)(F)F)C(=O)c4nnsc4C"}, {"compound_id": 3431137, "pref_name": "SID11113926 ", "inchikey": "AJFFBPZYXRNAIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl2IN4O2/c1-13-19(21(29)26-27-8-10-30-11-9-27)25-28(18-7-4-15(22)12-17(18)23)20(13)14-2-5-16(24)6-3-14/h2-7,12H,8-11H2,1H3,(H,26,29)", "smiles": "Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(I)cc3)C(=O)NN4CCOCC4"}, {"compound_id": 3449845, "pref_name": "(-)-(S)-1-(3-FLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "NAQXJPTUVKWNHW-NSHDSACASA-N", "inchi": "InChI=1S/C15H15FN2O/c1-11(12-6-3-2-4-7-12)17-15(19)18-14-9-5-8-13(16)10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cccc(F)c1)c2ccccc2"}, {"compound_id": 3260617, "pref_name": "DISODIUM 6-(ACETYLAMINO)-3-[[4-(AMINOSULPHONYL)PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "YAZZWQFMIGUHKS-UHFFFAOYSA-L", "inchi": "InChI=1/C18H16N4O10S3.2Na/c1-9(23)20-14-8-13-10(6-15(14)34(27,28)29)7-16(35(30,31)32)17(18(13)24)22-21-11-2-4-12(5-3-11)33(19,25)26;;/h2-8,24H,1H3,(H,20,23)(H2,19,25,26)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC2=C(C=C(C(N=NC3=CC=C(C=C3)S(=O)(=O)N)=C2O)S(=O)(=O)[O-])C=C1S(=O)(=O)[O-])C"}, {"compound_id": 3446054, "pref_name": "(2S,3R)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(3-BENZYL-1-(4-METHOXYPHENETHYL)UREIDO)-3-METHYLPENTANAMIDE", "inchikey": "TVTQWLIMCOYZKN-MRCXCISESA-N", "inchi": "InChI=1S/C34H48N4O8/c1-7-21(2)27(31(40)37-25(19-26(35)39)28-29(43-6)30-32(44-28)46-34(3,4)45-30)38(18-17-22-13-15-24(42-5)16-14-22)33(41)36-20-23-11-9-8-10-12-23/h8-16,21,25,27-30,32H,7,17-20H2,1-6H3,(H2,35,39)(H,36,41)(H,37,40)/t21-,25+,27+,28+,29-,30+,32+/m1/s1", "smiles": "CC[C@@H](C)[C@H](N(CCc1ccc(OC)cc1)C(=O)NCc2ccccc2)C(=O)N[C@@H](CC(=O)N)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OC"}, {"compound_id": 3437765, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(THIOPHEN-3-YL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "VLRFWCWPRLFTPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O7S3/c1-3-26-17(21)15-13(11-5-7-28-9-11)20(19-23)14(12-6-8-29-10-12)16(30(15,24)25)18(22)27-4-2/h5-10,13-16H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2ccsc2)c3ccsc3"}, {"compound_id": 3245752, "pref_name": "POTASSIUM ZINC CHROMATE HYDROXIDE (KZN2(CRO4)2(OH))", "inchikey": "GQKCRUJOPUHISR-UHFFFAOYSA-M", "inchi": "InChI=1S/2Cr.K.H2O.8O.2Zn/h;;;1H2;;;;;;;;;;/q;;+1;;;;;;4*-1;2*+2/p-1", "smiles": "[OH-].[K+].[Zn++].[Zn++].[O-][Cr]([O-])(=O)=O.[O-][Cr]([O-])(=O)=O"}, {"compound_id": 3244787, "pref_name": "BENZYL NICOTINATE", "inchikey": "KVYGGMBOZFWZBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2", "smiles": "O=C(OCc1ccccc1)c2cccnc2"}, {"compound_id": 3259639, "pref_name": "2-BROMO-9\u00df,11\u00df-EPOXY-6\u00df-FLUORO-17,21-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "HEORAMOKIXHENT-HRJIOPBASA-N", "inchi": "InChI=1/C25H28BrFO7/c1-12(28)32-11-20(31)24(33-13(2)29)6-5-14-15-7-18(27)16-8-19(30)17(26)9-23(16,4)25(15)21(34-25)10-22(14,24)3/h8-9,14-15,18,21H,5-7,10-11H2,1-4H3", "smiles": "O=C1C=C2C(F)CC3C4CCC(OC(=O)C)(C(=O)COC(=O)C)C4(C)CC5OC53C2(C=C1Br)C"}, {"compound_id": 3223024, "pref_name": "DODECANOIC ACID, OCTYL ESTER", "inchikey": "BBZAGOMQOSEWBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-3-5-7-9-11-12-13-14-16-18-20(21)22-19-17-15-10-8-6-4-2/h3-19H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCCCCCCCC"}, {"compound_id": 3195340, "pref_name": "BENZYLIDENE DIACETATE", "inchikey": "XRYSDRCNTMEYFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3", "smiles": "CC(=O)OC(OC(=O)C)c1ccccc1"}, {"compound_id": 3208892, "pref_name": "ACETAMIDE, N-[5-[(DIETHYLAMINO)SULFONYL]-2-METHOXYPHENYL]-", "inchikey": "WTAJWCCKAVQGJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O4S/c1-5-15(6-2)20(17,18)11-7-8-13(19-4)12(9-11)14-10(3)16/h7-9H,5-6H2,1-4H3,(H,14,16)", "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C)c1"}, {"compound_id": 3447019, "pref_name": "2,2,2-TRIBROMO-N-(2-METHYLBUT-3-YN-2-YL)ACETAMIDE", "inchikey": "KOVYPEWBMQDWLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8Br3NO/c1-4-6(2,3)11-5(12)7(8,9)10/h1H,2-3H3,(H,11,12)", "smiles": "CC(C)(NC(=O)C(Br)(Br)Br)C#C"}, {"compound_id": 3253940, "pref_name": "PROPANAMIDE, 3-(DIMETHYLAMINO)-N,N-DIMETHYL-", "inchikey": "ZCJKJJQMCWSWGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O/c1-8(2)6-5-7(10)9(3)4/h5-6H2,1-4H3", "smiles": "CN(C)CCC(=O)N(C)C"}, {"compound_id": 3453460, "pref_name": "(E)-(3,7-DIMETHYLOCTA-2,6-DIENYL)3-(4-CHLOROPHENYL)ACRYLATE", "inchikey": "BVVZIYLFBGDYES-USJAFLQSSA-N", "inchi": "InChI=1S/C19H23ClO2/c1-15(2)5-4-6-16(3)13-14-22-19(21)12-9-17-7-10-18(20)11-8-17/h5,7-13H,4,6,14H2,1-3H3/b12-9+,16-13+", "smiles": "CC(=CCC\\C(=C\\COC(=O)\\C=C\\c1ccc(Cl)cc1)\\C)C"}, {"compound_id": 3447584, "pref_name": "2-(7-FLUORO-4-(3-IODOPROP-2-YNYL)-2-METHYL-3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)-5-METHYLISOINDOLINE-1,3-DIONE", "inchikey": "KTZCYMJIJKVBMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14FIN2O4/c1-11-4-5-13-14(8-11)21(28)25(20(13)27)16-10-17-18(9-15(16)22)29-12(2)19(26)24(17)7-3-6-23/h4-5,8-10,12H,7H2,1-2H3", "smiles": "CC1Oc2cc(F)c(cc2N(CC#CI)C1=O)N3C(=O)c4ccc(C)cc4C3=O"}, {"compound_id": 3230214, "pref_name": "2,6-DIMETHOXY-4-(PROP-1-ENYL)PHENOL", "inchikey": "YFHOHYAUMDHSBX-SNAWJCMRSA-N", "inchi": "InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4-7,12H,1-3H3/b5-4+", "smiles": "C/C=C/C1=CC(=C(C(=C1)OC)O)OC;COc1cc(C=CC)cc(OC)c1O"}, {"compound_id": 3201575, "pref_name": "8,11,12-TRIHYDROXY-5,9,14-EICOSATRIENOIC ACID", "inchikey": "WPLPEZUSILBTGP-LMIMMGIZSA-N", "inchi": "InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7+,10-6+,16-15+", "smiles": "CCCCC/C=C/CC(O)C(O)C=CC(O)CC=CCCCC(O)=O"}, {"compound_id": 3230263, "pref_name": "PHENOL, 2-AMINO-4,6-DIMETHYL-", "inchikey": "GISWNAMJAQRJPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-5-3-6(2)8(10)7(9)4-5/h3-4,10H,9H2,1-2H3", "smiles": "Cc1cc(N)c(O)c(C)c1"}, {"compound_id": 3444376, "pref_name": "1-(2-(2-NITROPHENYL)-5-(PYRIDIN-4-YL)-1,3,4-OXADIAZOL-3(2H)YL)ETHANONE", "inchikey": "QVAZDWUVGHUOAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4O4/c1-10(20)18-15(12-4-2-3-5-13(12)19(21)22)23-14(17-18)11-6-8-16-9-7-11/h2-9,15H,1H3", "smiles": "CC(=O)N1N=C(OC1c2ccccc2[N+](=O)[O-])c3ccncc3"}, {"compound_id": 3202055, "pref_name": "(2,4-DICHLORO-6-METHOXYPHENYL)HYDRAZINE", "inchikey": "RSXGDQAKGGEHBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8Cl2N2O/c1-12-6-3-4(8)2-5(9)7(6)11-10/h2-3,11H,10H2,1H3", "smiles": "COc1cc(Cl)cc(Cl)c1NN"}, {"compound_id": 3433221, "pref_name": "O,O-DIMETHYL ALPHA-(2,4-DICHLOROPHENOXYACETOXY)-3-BROMOBENZYLPHOSPHONATE", "inchikey": "FCKZUMYIDBOHRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16BrCl2O6P/c1-23-27(22,24-2)17(11-4-3-5-12(18)8-11)26-16(21)10-25-15-7-6-13(19)9-14(15)20/h3-9,17H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)c2cccc(Br)c2"}, {"compound_id": 3428050, "pref_name": "[4-(2-ACETYLAMINO-PHENYLCARBAMOYL)-BENZYL]-CARBAMIC ACID PYRIDIN-3-YLMETHYL ESTER ", "inchikey": "OTOVDVNYGNWHFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4O4/c1-16(28)26-20-6-2-3-7-21(20)27-22(29)19-10-8-17(9-11-19)14-25-23(30)31-15-18-5-4-12-24-13-18/h2-13H,14-15H2,1H3,(H,25,30)(H,26,28)(H,27,29)", "smiles": "CC(=O)Nc1ccccc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2"}, {"compound_id": 3248284, "pref_name": "DIMETHYL SULFATE", "inchikey": "VAYGXNSJCAHWJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3", "smiles": "COS(=O)(=O)OC"}, {"compound_id": 3208633, "pref_name": "1,5-PENTANEDIYL DIACRYLATE", "inchikey": "XAMCLRBWHRRBCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O4/c1-3-10(12)14-8-6-5-7-9-15-11(13)4-2/h3-4H,1-2,5-9H2", "smiles": "C=CC(=O)OCCCCCOC(=O)C=C"}, {"compound_id": 3442721, "pref_name": "1,3-DIBENZYL-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "CINGBGJIAQYWBP-WZNAITLGSA-N", "inchi": "InChI=1S/C26H30N2O6/c1-26(2)33-23-22(31-3)21(32-24(23)34-26)19-14-20(29)28(16-18-12-8-5-9-13-18)25(30)27(19)15-17-10-6-4-7-11-17/h4-13,19,21-24H,14-16H2,1-3H3/t19?,21-,22+,23-,24-/m1/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C3CC(=O)N(Cc4ccccc4)C(=O)N3Cc5ccccc5"}, {"compound_id": 3213694, "pref_name": "4-HYDROXY-5-METHOXYISOPHTHALALDEHYDE", "inchikey": "YVNRFQCFZVYDRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c1-13-8-3-6(4-10)2-7(5-11)9(8)12/h2-5,12H,1H3", "smiles": "COc1cc(C=O)cc(C=O)c1O"}, {"compound_id": 3209062, "pref_name": "ETHYL DODEC-(2E)-ENOATE", "inchikey": "GZXNVYMVJSTRNI-OUKQBFOZSA-N", "inchi": "InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h12-13H,3-11H2,1-2H3/b13-12+", "smiles": "O=C(C=CCCCCCCCCC)OCC"}, {"compound_id": 3443631, "pref_name": "4-(6-METHOXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "QHGWXDJSEXVSBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O3S/c1-24-10-5-6-12-9(7-10)8-11(17(23)19-12)16-15-13(20-18(25)21-16)3-2-4-14(15)22/h5-8,16H,2-4H2,1H3,(H,19,23)(H2,20,21,25)", "smiles": "COc1ccc2NC(=O)C(=Cc2c1)C3NC(=S)NC4=C3C(=O)CCC4"}, {"compound_id": 3195193, "pref_name": "N-(2-FURANYLMETHYL)-1H-PURIN-6-AMINE RIBOSIDE", "inchikey": "CAGLGYNQQSIUGX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)", "smiles": "OCC1OC(N2C=NC=3C(=NC=NC32)NCC=4OC=CC4)C(O)C1O"}, {"compound_id": 3253482, "pref_name": "MALATHION MONO-CARBOXYLIC ACID", "inchikey": "FARGSBYVTRDSKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15O6PS2/c1-4-14-8(11)6(5-7(9)10)17-15(16,12-2)13-3/h6H,4-5H2,1-3H3,(H,9,10)", "smiles": "CCOC(=O)C(CC(O)=O)S[P](=S)(OC)OC"}, {"compound_id": 3436252, "pref_name": "4-(3-DIETHYLAMINO-PHENOXYMETHYL)-7-METHYL-COUMARIN", "inchikey": "RAACLKNGQVIFJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO3/c1-4-22(5-2)17-7-6-8-18(13-17)24-14-16-12-21(23)25-20-11-15(3)9-10-19(16)20/h6-13H,4-5,14H2,1-3H3", "smiles": "CCN(CC)c1cccc(OCC2=CC(=O)Oc3cc(C)ccc23)c1"}, {"compound_id": 3229986, "pref_name": "1,3,5,7-TETRAMETHYL-1,3,5,7-TETRAVINYLCYCLOTETRASILOXANE", "inchikey": "VMAWODUEPLAHOE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O4Si4/c1-9-17(5)13-18(6,10-2)15-20(8,12-4)16-19(7,11-3)14-17/h9-12H,1-4H2,5-8H3", "smiles": "O1[Si](O[Si](O[Si](O[Si]1(C=C)C)(C=C)C)(C=C)C)(C=C)C"}, {"compound_id": 3455749, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-2-FLUOROPHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "NUQBOAORWJMBKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl2FIN2O3S/c1-22(2,12-32-3)28-21(30)19-14(5-4-6-16(19)26)20(29)27-17-8-7-13(11-15(17)25)31-10-9-18(23)24/h4-9,11H,10,12H2,1-3H3,(H,27,29)(H,28,30)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2F"}, {"compound_id": 3233155, "pref_name": "BENZENE, OCTYL-", "inchikey": "CDKDZKXSXLNROY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3", "smiles": "CCCCCCCCc1ccccc1"}, {"compound_id": 3437885, "pref_name": "4-[((Z)-5-(4-METHOXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3YL)METHYL]BENZOIC ACID", "inchikey": "HXUCMTONVTXJSL-YBEGLDIGSA-N", "inchi": "InChI=1S/C19H15NO5S/c1-25-15-8-4-12(5-9-15)10-16-17(21)20(19(24)26-16)11-13-2-6-14(7-3-13)18(22)23/h2-10H,11H2,1H3,(H,22,23)/b16-10-", "smiles": "COc1ccc(\\C=C\\2/SC(=O)N(Cc3ccc(cc3)C(=O)O)C2=O)cc1"}, {"compound_id": 3200892, "pref_name": "N,N-BIS(CHLOROMETHYL)ACETAMIDE", "inchikey": "IEKRAJMVKUYCNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Cl2NO/c1-4(8)7(2-5)3-6/h2-3H2,1H3", "smiles": "CC(=O)N(CCl)CCl"}, {"compound_id": 3453234, "pref_name": "(Z)-4-(2-(BENZO[D][1,3]DIOXOL-5-YL)VINYL)PHENOL", "inchikey": "UXDWVZVDCJQJHJ-UPHRSURJSA-N", "inchi": "InChI=1S/C15H12O3/c16-13-6-3-11(4-7-13)1-2-12-5-8-14-15(9-12)18-10-17-14/h1-9,16H,10H2/b2-1-", "smiles": "Oc1ccc(\\C=C/c2ccc3OCOc3c2)cc1"}, {"compound_id": 3217908, "pref_name": "2-CHLORO-1-FLUORO-4-NITROBENZENE", "inchikey": "DPHCXXYPSYMICK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3ClFNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H", "smiles": "O=[N+]([O-])C1=CC=C(F)C(Cl)=C1"}, {"compound_id": 3234344, "pref_name": "PROROXAN", "inchikey": "GZIISXIDAZYOLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2", "smiles": "[H+].[Cl-].O=C(CCN1CCC(C1)c2ccccc2)c3ccc4OCCOc4c3"}, {"compound_id": 3456407, "pref_name": "DESACETYL SALANNOLIDE", "inchikey": "XXNRCIYKNVWIRZ-CACFRWDFSA-N", "inchi": "InChI=1S/C32H42O10/c1-8-14(2)28(36)41-21-12-20(33)30(4)13-39-25-26(30)31(21,5)19(11-22(34)38-7)32(6)24-15(3)16(9-18(24)40-27(25)32)17-10-23(35)42-29(17)37/h8,10,16,18-21,23,25-27,33,35H,9,11-13H2,1-7H3/b14-8+/t16-,18-,19-,20-,21+,23?,25-,26+,27-,30-,31+,32-/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@@]2(C)[C@H](C[C@@H](O)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@H](C(=C5[C@@]14C)C)C6=CC(O)OC6=O)[C@H]23)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3197293, "pref_name": "BENZOIC ACID, 4-[2-[4-(5-METHYL-2-BENZOXAZOLYL)PHENYL]ETHENYL]-", "inchikey": "FFTHGPXRVMFOIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17NO3/c1-15-2-13-21-20(14-15)24-22(27-21)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)23(25)26/h2-14H,1H3,(H,25,26)/b4-3+", "smiles": "Cc1cc2c(oc(n2)c2ccc(/C=C/c3ccc(cc3)C(=O)O)cc2)cc1"}, {"compound_id": 3254726, "pref_name": "3-(2-BROMOETHYL)-1H-INDOLE", "inchikey": "NTLAICDKHHQUGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10BrN/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2", "smiles": "BrCCc1c[nH]c2c1cccc2"}, {"compound_id": 2324287, "pref_name": "SENICAPOC", "inchikey": "SCTZUZTYRMOMKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24)", "smiles": "NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1"}, {"compound_id": 3235731, "pref_name": "METHYL 2-ETHYLHEXANOATE", "inchikey": "KICUISADAVMYCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-4-6-7-8(5-2)9(10)11-3/h8H,4-7H2,1-3H3", "smiles": "CCCCC(CC)C(=O)OC"}, {"compound_id": 3233829, "pref_name": "2-CHLOROPYRIDINE", "inchikey": "OKDGRDCXVWSXDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H", "smiles": "ClC1=NC=CC=C1"}, {"compound_id": 3436494, "pref_name": "N'-(3-((DIBUTYLAMINO)METHYL)-2-ETHOXYBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "URVUXOSIBRHFJC-ITYLOYPMSA-N", "inchi": "InChI=1S/C24H34N4O2/c1-4-7-16-28(17-8-5-2)19-22-11-9-10-21(23(22)30-6-3)18-26-27-24(29)20-12-14-25-15-13-20/h9-15,18H,4-8,16-17,19H2,1-3H3,(H,27,29)/b26-18-", "smiles": "CCCCN(CCCC)Cc1cccc(\\C=N/NC(=O)c2ccncc2)c1OCC"}, {"compound_id": 3459644, "pref_name": "12-(2-(N-PIPERIDYL)ETHYL)-12(H)-QUINO[3,4-B][1,4]BENZOTHIAZINE", "inchikey": "RYZNSCDPERUSMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3S/c1-6-12-24(13-7-1)14-15-25-19-10-4-5-11-20(19)26-21-16-23-18-9-3-2-8-17(18)22(21)25/h2-5,8-11,16H,1,6-7,12-15H2", "smiles": "C(CN1c2ccccc2Sc3cnc4ccccc4c13)N5CCCCC5"}, {"compound_id": 3448458, "pref_name": "ISOPROPYL METHYL(METHYL(4-(METHYLTHIO)PHENOXY)PHOSPHOROTHIOYL)CARBAMATE", "inchikey": "RVUHQRDFLZBGLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20NO3PS2/c1-10(2)16-13(15)14(3)18(4,19)17-11-6-8-12(20-5)9-7-11/h6-10H,1-5H3", "smiles": "CSc1ccc(OP(=S)(C)N(C)C(=O)OC(C)C)cc1"}, {"compound_id": 3439929, "pref_name": "1-((2'-METHOXYBIPHENYL-4-YL)METHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-6,8-DIOL HYDROCHLORIDE", "inchikey": "NSKFQHCTIDHYQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23NO3.ClH/c1-27-22-5-3-2-4-19(22)16-8-6-15(7-9-16)12-20-23-17(10-11-24-20)13-18(25)14-21(23)26;/h2-9,13-14,20,24-26H,10-12H2,1H3;1H", "smiles": "Cl.COc1ccccc1c2ccc(CC3NCCc4cc(O)cc(O)c34)cc2"}, {"compound_id": 3193381, "pref_name": "4-BROMOPHENYLBORIC ACID", "inchikey": "QBLFZIBJXUQVRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6BBrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H", "smiles": "OB(O)c1ccc(Br)cc1"}, {"compound_id": 3429530, "pref_name": "[(1S)-5-{3-[4-(5,6-DIHYDRO-4H-CYCLOPENTA[D]1,3THIAZOL-2-YL)-2-METHOXYPHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "IELCDGLGXNKKIF-SFHVURJKSA-N", "inchi": "InChI=1S/C27H29NO5S/c1-31-24-15-19(27-28-22-4-2-5-25(22)34-27)8-11-23(24)33-13-3-12-32-20-9-10-21-17(14-20)6-7-18(21)16-26(29)30/h8-11,14-15,18H,2-7,12-13,16H2,1H3,(H,29,30)/t18-/m0/s1", "smiles": "COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc5CCCc5s4"}, {"compound_id": 3222420, "pref_name": "1,4-BUTANEDITHIOL", "inchikey": "SMTOKHQOVJRXLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2", "smiles": "SCCCCS"}, {"compound_id": 3196842, "pref_name": "4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-HEXADECAFLUORO-10-(TRIFLUOROMETHYL)UNDECANE-1,2-DIOL", "inchikey": "FYPAMSWJAKTIGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7F19O2/c13-4(14,1-3(33)2-32)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3,32-33H,1-2H2", "smiles": "C(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3217192, "pref_name": "(Z)-2-PHENYLPROPENYL ACETATE", "inchikey": "CLCGEEANBAUENX-HJWRWDBZSA-N", "inchi": "InChI=1S/C11H12O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8-", "smiles": "CC(=O)OC=C(C)c1ccccc1"}, {"compound_id": 3214188, "pref_name": "7-(4-HYDROXYPENTOXY)CHROMEN-2-ONE", "inchikey": "YFNQBQOIGGOKIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O4/c1-10(15)3-2-8-17-12-6-4-11-5-7-14(16)18-13(11)9-12/h4-7,9-10,15H,2-3,8H2,1H3", "smiles": "CC(CCCOc1ccc2ccc(=O)oc2c1)O"}, {"compound_id": 3254592, "pref_name": "BUTANEDIOIC ACID, METHYLENE-, DIETHYL ESTER", "inchikey": "ZEFVHSWKYCYFFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h3-6H2,1-2H3", "smiles": "CCOC(=O)CC(=C)C(=O)OCC"}, {"compound_id": 3251370, "pref_name": "TRIS(((2-AMINOETHYL)AMINO)METHYL)PHENOL", "inchikey": "AXCKGFZSFFLPCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30N6O/c16-3-6-19-9-12-1-2-15(22)14(11-21-8-5-18)13(12)10-20-7-4-17/h1-2,19-22H,3-11,16-18H2", "smiles": "NCCNCC1=C(CNCCN)C(CNCCN)=C(O)C=C1"}, {"compound_id": 3232535, "pref_name": "KAVAIN", "inchikey": "XEAQIWGXBXCYFX-GUOLPTJISA-N", "inchi": "InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1", "smiles": "COC1=CC(=O)O[C@H](C1)C=Cc2ccccc2"}, {"compound_id": 3229799, "pref_name": "9-\u00df-D-RIBOFURANOSYL-9H-PURINE", "inchikey": "MRWXACSTFXYYMV-FDDDBJFASA-N", "inchi": "InChI=1/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2", "smiles": 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"smiles": "CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O"}, {"compound_id": 3435225, "pref_name": "N5-(4-CHLORO-2-(METHOXYCARBAMOYL)-6-METHYLPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-N3-METHYL-1H-PYRAZOLE-3,5-DICARBOXAMIDE", "inchikey": "CLPXEWFLPVFLJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18Cl2N6O4/c1-10-7-11(21)8-12(18(29)27-32-3)16(10)25-20(31)15-9-14(19(30)23-2)26-28(15)17-13(22)5-4-6-24-17/h4-9H,1-3H3,(H,23,30)(H,25,31)(H,27,29)", "smiles": "CNC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NOC)n(n1)c3ncccc3Cl"}, {"compound_id": 3262358, "pref_name": "[D\u2010ASP\u00b3,MSER7]MC\u2010LY", "inchikey": "CWFJBZPUEILZER-NYHXZKTISA-N", "inchi": 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"InChI=1S/C17H16Cl2O3/c1-20-15-8-12(9-16(21-2)17(15)22-3)5-4-11-6-13(18)10-14(19)7-11/h4-10H,1-3H3/b5-4-", "smiles": "COc1cc(\\C=C/c2cc(Cl)cc(Cl)c2)cc(OC)c1OC"}, {"compound_id": 3216350, "pref_name": "TP_6023", "inchikey": "SHWMBWQYMASYPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H6Cl8N2O5/c27-13-9-10(14(28)18(32)17(13)31)23(38)26(41,22(9)37)8-5-4-6-2-1-3-7(21(6)35-8)36-24(39)11-12(25(36)40)16(30)20(34)19(33)15(11)29/h1-5,41H", "smiles": "OC1(C(=O)c2c(C1=O)c(Cl)c(Cl)c(Cl)c2Cl)c1ccc2cccc(N3C(=O)c4c(C3=O)c(Cl)c(Cl)c(Cl)c4Cl)c2n1"}, {"compound_id": 3200831, "pref_name": "NOSCAPINE HYDROCHLORIDE", "inchikey": "MFLVZFXCSKVCSH-URBRKQAFSA-N", "inchi": "InChI=1S/C22H23NO7.ClH/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;/h5-6,9,17-18H,7-8,10H2,1-4H3;1H/t17-,18+;/m1./s1", "smiles": "Cl.COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34"}, {"compound_id": 3449395, "pref_name": 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"[O-][N+](=O)c1cc(c(cc1F)c2ccsc2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3452872, "pref_name": "3-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-5-((5-P-TOLYL-1,3,4-OXADIAZOL-2-YL)METHYLTHIO)-4H-1,2,4-TRIAZOLE", "inchikey": "YTYAWGJRVQHMHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N6OS2/c1-14(2)18-13-31-21(24-18)19-25-27-22(29(19)17-7-5-4-6-8-17)32-23-28-26-20(30-23)16-11-9-15(3)10-12-16/h4-14H,1-3H3", "smiles": "CC(C)c1csc(n1)c2nnc(Sc3oc(nn3)c4ccc(C)cc4)n2c5ccccc5"}, {"compound_id": 3224139, "pref_name": "2-[(10-BROMODECYL)OXY]TETRAHYDRO-2H-PYRAN", "inchikey": "CRFTXRBAGSTOLW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H29BrO2/c16-12-8-5-3-1-2-4-6-9-13-17-15-11-7-10-14-18-15/h15H,1-14H2", "smiles": "BrCCCCCCCCCCOC1OCCCC1"}, {"compound_id": 3438886, "pref_name": "4-PHENYL-2-P-TOLYL-2,3-DIHYDROBENZO[B][1,4]THIAZEPINE", "inchikey": "BDUFIUKJOJCAHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NS/c1-16-11-13-18(14-12-16)22-15-20(17-7-3-2-4-8-17)23-19-9-5-6-10-21(19)24-22/h2-14,22H,15H2,1H3", "smiles": 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"CC(C)CC(=O)OCCc1ccccc1"}, {"compound_id": 3209212, "pref_name": "CINCHOPHEN", "inchikey": "YTRMTPPVNRALON-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)", "smiles": "OC(=O)c1c2ccccc2nc(c1)c1ccccc1"}, {"compound_id": 3240237, "pref_name": "1-BUTOXY-1-ETHOXYETHANE", "inchikey": "VULXTAWRXFGMKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-4-6-7-10-8(3)9-5-2/h8H,4-7H2,1-3H3", "smiles": "CCCCOC(C)OCC"}, {"compound_id": 3202775, "pref_name": "2,2',3,4,4',5-HEXABROMOBIPHENYL", "inchikey": "YDEZWWIXWTUKGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-5-1-2-6(8(14)3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H", "smiles": "BrC1=CC=C(C(Br)=C1)C1=CC(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3194256, "pref_name": "AGN-PC-00GZVS", "inchikey": "URFBLIYCWAORDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)", "smiles": "Nc1c(I)c(C(O)=O)c(I)c(C(=O)NCC(O)CO)c1I"}, {"compound_id": 3442000, "pref_name": "(3R,3AR)-3-(FURAN-3-YL)-3A-METHYL-7-((E)-(2-(4-NITROPHENYL)HYDRAZONO)METHYL)-3A,4,5,6-TETRAHYDROISOBENZOFURAN-1(3H)-ONE", "inchikey": "MIZWEHSGBZFBLM-MFBSEBAMSA-N", "inchi": "InChI=1S/C20H19N3O5/c1-20-9-2-3-13(11-21-22-15-4-6-16(7-5-15)23(25)26)17(20)19(24)28-18(20)14-8-10-27-12-14/h4-8,10-12,18,22H,2-3,9H2,1H3/b21-11+/t18-,20+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)\\C=N\\Nc4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3211354, "pref_name": "BIETASERPINE", "inchikey": "WFTSRDISOMSAQC-ZNFOTRSXSA-N", "inchi": "InChI=1/C39H53N3O9/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3", "smiles": "O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5N(C4C3CC2C(C(=O)OC)C1OC)CCN(CC)CC)C6=CC(OC)=C(OC)C(OC)=C6"}, {"compound_id": 3237682, "pref_name": "ACETIC ACID, 2-(CYCLOHEXYLOXY)-, METHYL ESTER", "inchikey": "IPXUIDULMPWCJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-11-9(10)7-12-8-5-3-2-4-6-8/h8H,2-7H2,1H3", "smiles": "COC(=O)COC1CCCCC1"}, {"compound_id": 3235491, "pref_name": "2-FLUOROBENZYLIC ALCOHOL", "inchikey": "QEHXDOJPVIHUDO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7FO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2", "smiles": "FC=1C=CC=CC1CO"}, {"compound_id": 3199661, "pref_name": "4,4'-DIMETHYL-2,2'-BIPYRIDINE", "inchikey": "NBPGPQJFYXNFKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3", "smiles": "Cc1cc(ncc1)c1nccc(C)c1"}, {"compound_id": 2319393, "pref_name": "AZD-1080", "inchikey": "BLTVBQXJFVRPFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O2/c20-10-13-1-3-16-15(9-13)18(19(24)22-16)17-4-2-14(11-21-17)12-23-5-7-25-8-6-23/h1-4,9,11,22,24H,5-8,12H2", "smiles": "N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1"}, {"compound_id": 3256689, "pref_name": "4-FLUORO-N,N,N-TRIMETHYL-3-NITROANILINIUM IODIDE", "inchikey": "QVAYBTQAQYWEOZ-UHFFFAOYSA-M", "inchi": "InChI=1/C9H12FN2O2.HI/c1-12(2,3)7-4-5-8(10)9(6-7)11(13)14;/h4-6H,1-3H3;1H/q+1;/p-1", "smiles": "[I-].O=[N+]([O-])C1=CC(=CC=C1F)[N+](C)(C)C"}, {"compound_id": 3436954, "pref_name": "ETHYL PHENYLCARBAMATE", "inchikey": "LBKPGNUOUPTQKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)", "smiles": "CCOC(=O)Nc1ccccc1"}, {"compound_id": 3439161, "pref_name": "7-[4-(4-ISOPROPYL-PIPERAZIN-1-YL)-6-PHENYLAMINO-[1,3,5]TRIAZIN-2-YLOXY]-4-METHYL-CHROMEN-2-ONE", "inchikey": "IJZRSZHKVXSZOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N6O3/c1-17(2)31-11-13-32(14-12-31)25-28-24(27-19-7-5-4-6-8-19)29-26(30-25)34-20-9-10-21-18(3)15-23(33)35-22(21)16-20/h4-10,15-17H,11-14H2,1-3H3,(H,27,28,29,30)", "smiles": "CC(C)N1CCN(CC1)c2nc(Nc3ccccc3)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n2"}, {"compound_id": 3247303, "pref_name": "POLYGLYCERYL-10 DECA- LINOLEATE", "inchikey": "LZJXYEUFEJOSIU-WIVAWARHSA-N", "inchi": 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"CCCCC/C=C/C/C=C/CCCCCCCC(O)=O.CCCCC/C=C/C/C=C/CCCCCCCC(O)=O.CCCCC/C=C/C/C=C/CCCCCCCC(O)=O.CCCCC/C=C/C/C=C/CCCCCCCC(O)=O.CCCCC/C=C/C/C=C/CCCCCCCC(O)=O.CCCCC/C=C/C/C=C/CCCCCCCC(O)=O.CCCCC/C=C/C/C=C/C=C/C/C=C/CCC(O)=O.CCCC/C=C/C/C=C/CCCC/C=C/C=C/CCC(O)=O.CCC/C=C/C=C/C/C=C/C=C/CCCCCC(O)=O.CCC/C=C/C=C/C/C=C/C=C/C=C/CCCC(O)=O.CC/C=C/CCCCCCC/C=C/C=C/CCCC(O)=O.OCC(O)CO.OCC(O)CO.OCC(O)CO"}, {"compound_id": 3259187, "pref_name": "4-(2-HYDROXY-2-PROPYL)CYCLOHEXENE-1-METHANOL", "inchikey": "XYKGEKWHBMLSGS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-10(2,12)9-5-3-8(7-11)4-6-9/h3,9,11-12H,4-7H2,1-2H3", "smiles": "OCC1=CCC(CC1)C(O)(C)C"}, {"compound_id": 3234717, "pref_name": "1,4-BIS(8-METHYLNONOXY)-1,4-DIOXOBUTANE-2-SULFONIC ACID", "inchikey": "QANVQYKQPMHTAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O7S/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4/h20-22H,5-19H2,1-4H3,(H,27,28,29)", "smiles": "CC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S(O)(=O)=O"}, 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"CCCN[C@@H]1CCc2nc(N)sc2C1"}, {"compound_id": 3226056, "pref_name": "2-PROPENAMIDE, N-[2-(DIETHYLAMINO)ETHYL]-", "inchikey": "CXSANWNPQKKNJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O/c1-4-9(12)10-7-8-11(5-2)6-3/h4H,1,5-8H2,2-3H3,(H,10,12)", "smiles": "CCN(CC)CCNC(=O)C=C"}, {"compound_id": 3195152, "pref_name": "JWH-193", "inchikey": "ICKWPPYMDARCKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N2O2/c1-19-10-11-23(21-7-3-2-6-20(19)21)26(29)24-18-28(25-9-5-4-8-22(24)25)13-12-27-14-16-30-17-15-27/h2-11,18H,12-17H2,1H3", "smiles": "CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCN5CCOCC5"}, {"compound_id": 3214094, "pref_name": "D-(+)-PROLINE", "inchikey": "ONIBWKKTOPOVIA-SCSAIBSYSA-N", "inchi": "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)", "smiles": "OC(=O)[C@H]1CCCN1"}, {"compound_id": 3257729, "pref_name": "MC-EE", "inchikey": "DRSTXSHKTFWNFL-CUTXYPRISA-N", "inchi": "InChI=1S/C47H65N7O16/c1-24(22-25(2)35(70-8)23-30-12-10-9-11-13-30)14-15-31-26(3)40(60)52-34(46(66)67)16-19-36(55)54(7)29(6)43(63)48-28(5)42(62)51-33(18-21-38(58)59)45(65)53-39(47(68)69)27(4)41(61)50-32(44(64)49-31)17-20-37(56)57/h9-15,22,25-28,31-35,39H,6,16-21,23H2,1-5,7-8H3,(H,48,63)(H,49,64)(H,50,61)(H,51,62)(H,52,60)(H,53,65)(H,56,57)(H,58,59)(H,66,67)(H,68,69)/b15-14+,24-22+/t25-,26-,27-,28+,31-,32-,33-,34+,35-,39+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCC(O)=O)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCC(O)=O)=O)=O)=O)=O"}, {"compound_id": 3221175, "pref_name": "1,2-DIETHYLDIAZIRIDINE", "inchikey": "PWDZFUBSTVFGCD-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12N2/c1-3-6-5-7(6)4-2/h3-5H2,1-2H3", "smiles": "N1(N(C1)CC)CC"}, {"compound_id": 3214255, "pref_name": "6,10-DIMETHYLUNDECA-1,5,9-TRIENE", "inchikey": "VHIVJUNIYOCPSI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22/c1-5-6-7-10-13(4)11-8-9-12(2)3/h5,9-10H,1,6-8,11H2,2-4H3", "smiles": "C=CCCC=C(C)CCC=C(C)C"}, {"compound_id": 3218154, "pref_name": "EPANOLOL", "inchikey": "YARKMNAWFIMDKV-GOSISDBHSA-N", "inchi": "InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)/t18-/m1/s1", "smiles": "N#Cc1ccccc1OC[C@H](O)CNCCNC(=O)Cc1ccc(O)cc1"}, {"compound_id": 3428199, "pref_name": "4-MORPHOLIN-4-YL-BUT-2-ENOIC ACID [4-(3-BROMO-PHENYLAMINO)-3-CYANO-8-METHOXY-QUINOLIN-6-YL]-AMIDE ", "inchikey": "QROTXBMVKQDLPG-ZZXKWVIFSA-N", "inchi": "InChI=1S/C25H24BrN5O3/c1-33-22-14-20(29-23(32)6-3-7-31-8-10-34-11-9-31)13-21-24(17(15-27)16-28-25(21)22)30-19-5-2-4-18(26)12-19/h2-6,12-14,16H,7-11H2,1H3,(H,28,30)(H,29,32)/b6-3+", "smiles": "COc1cc(NC(=O)\\C=C\\CN2CCOCC2)cc3c(Nc4cccc(Br)c4)c(cnc13)C#N"}, {"compound_id": 3247481, "pref_name": "3-[3-[1,3,3,3-TETRAMETHYL-1-[(TRIMETHYLSILYL)OXY]-1-DISILOXANYL]PROPOXY]PROPANE-1,2-DIOL", "inchikey": "WDZQDDRVJYALMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H34O5Si3/c1-19(2,3)17-21(7,18-20(4,5)6)10-8-9-16-12-13(15)11-14/h13-15H,8-12H2,1-7H3", "smiles": "C[Si](C)(C)O[Si](C)(CCCOCC(O)CO)O[Si](C)(C)C"}, {"compound_id": 3242827, "pref_name": "1,5-DIMETHYL-1-(2-METHYLALLYL)HEX-4-ENYL ACETATE", "inchikey": "TZZHLXPJOWLPFA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-11(2)8-7-9-14(6,10-12(3)4)16-13(5)15/h8H,3,7,9-10H2,1-2,4-6H3", "smiles": "O=C(OC(C)(CC(=C)C)CCC=C(C)C)C"}, {"compound_id": 3436098, "pref_name": "(R)-11-AMINO-12-(3-METHOXYPHENYL)-3,3-DIMETHYL-2,3,4,7,8,9,10,12-OCTAHYDRO-1H-CHROMENO[2,3-B]QUINOLIN-1-ONE", "inchikey": "RRDVPTUOMIFNCL-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H28N2O3/c1-25(2)12-18(28)21-19(13-25)30-24-22(20(21)14-7-6-8-15(11-14)29-3)23(26)16-9-4-5-10-17(16)27-24/h6-8,11,20H,4-5,9-10,12-13H2,1-3H3,(H2,26,27)/t20-/m0/s1", "smiles": "COc1cccc(c1)[C@H]2C3=C(CC(C)(C)CC3=O)Oc4nc5CCCCc5c(N)c24"}, {"compound_id": 3239341, "pref_name": "2-METHYLPENTANEDIOIC ACID", "inchikey": "AQYCMVICBNBXNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)", "smiles": "CC(CCC(O)=O)C(O)=O"}, {"compound_id": 3262443, "pref_name": "2-{[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-HEXADECAFLUORONONYL)OXY]METHYL}OXIRANE", "inchikey": "AVKVPTNDWAGIMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8F16O2/c13-5(14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)3-29-1-4-2-30-4/h4-5H,1-3H2", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC1CO1"}, {"compound_id": 3235750, "pref_name": "1-CHLORO-4-(3-CHLORO-1-METHOXYPROPYL)BENZENE", "inchikey": "WEMSZIUGMVBXTP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12Cl2O/c1-13-10(6-7-11)8-2-4-9(12)5-3-8/h2-5,10H,6-7H2,1H3", "smiles": "ClC1=CC=C(C=C1)C(OC)CCCl"}, {"compound_id": 3199402, "pref_name": "N''-DODECYL-N,N,N',N'-TETRAMETHYLPHOSPHORIC TRIAMIDE", "inchikey": "HKWUUBDMOFHQEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H38N3OP/c1-6-7-8-9-10-11-12-13-14-15-16-17-21(20,18(2)3)19(4)5/h6-16H2,1-5H3,(H,17,20)", "smiles": "CCCCCCCCCCCCNP(=O)(N(C)C)N(C)C"}, {"compound_id": 3195507, "pref_name": "4,4'-(4-METHYLPENTANE-2,2-DIYL)DIPHENOL", "inchikey": "VHLLJTHDWPAQEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O2/c1-13(2)12-18(3,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,13,19-20H,12H2,1-3H3", "smiles": "CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3224555, "pref_name": "APIGENIN DIMETHYLETHER", "inchikey": "LZERJKGWTQYMBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3", "smiles": "COc1ccc(cc1)c1cc(=O)c2c(o1)cc(OC)cc2O"}, {"compound_id": 3433508, "pref_name": "N-(2,6-DIFLUOROBENZOYL)-N'-(2,6-DIMETHYL-4-HEPTAFLUOROISOPROPYLPHENYL)-UREA", "inchikey": "HGZOXMSDPBOJDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13F9N2O2/c1-8-6-10(17(22,18(23,24)25)19(26,27)28)7-9(2)14(8)29-16(32)30-15(31)13-11(20)4-3-5-12(13)21/h3-7H,1-2H3,(H2,29,30,31,32)", "smiles": "Cc1cc(cc(C)c1NC(=O)NC(=O)c2c(F)cccc2F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3259354, "pref_name": "11-DODECENOIC ACID", "inchikey": "GZZPOFFXKUVNSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)", "smiles": "OC(=O)CCCCCCCCCC=C"}, {"compound_id": 3444855, "pref_name": "4-(4-(HEXYLOXY)PHENYL)-3-P-TOLYL-4H-1,2,4-TRIAZOLE", "inchikey": "DLWOZIFINBMSIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O/c1-3-4-5-6-15-25-20-13-11-19(12-14-20)24-16-22-23-21(24)18-9-7-17(2)8-10-18/h7-14,16H,3-6,15H2,1-2H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2c3ccc(C)cc3"}, {"compound_id": 3210773, "pref_name": "1,2,6,9-TETRACHLORODIBENZOFURAN", "inchikey": "IEPGLLVEBKXASE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-2-7(15)12-9(5)10-8(17-12)4-3-6(14)11(10)16/h1-4H", "smiles": "ClC1=C2OC3=CC=C(Cl)C(Cl)=C3C2=C(Cl)C=C1"}, {"compound_id": 3205493, "pref_name": "2,5-DIMETHOXY-4-METHYLPHENETHYLAMINE", "inchikey": "UNQQFDCVEMVQHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-8-6-11(14-3)9(4-5-12)7-10(8)13-2/h6-7H,4-5,12H2,1-3H3", "smiles": "COc1cc(CCN)c(OC)cc1C"}, {"compound_id": 3237461, "pref_name": "TETRIPROFEN", "inchikey": "CVBPQTZKZQWEFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h5,7-11H,2-4,6H2,1H3,(H,16,17)", "smiles": "CC(C(O)=O)c1ccc(cc1)C2=CCCCC2"}, {"compound_id": 3241144, "pref_name": "ETHYL N-(2-ETHOXY-1,2-DIHYDROQUINOLINE)CARBOXYLATE", "inchikey": "GKQLYSROISKDLL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17NO3/c1-3-17-13-10-9-11-7-5-6-8-12(11)15(13)14(16)18-4-2/h5-10,13H,3-4H2,1-2H3", "smiles": "O=C(OCC)N1C=2C=CC=CC2C=CC1OCC"}, {"compound_id": 3431809, "pref_name": "DIMETHYLKETONE CYANOHYDRIN", "inchikey": "MWFMGBPGAXYFAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3", "smiles": "CC(C)(O)C#N"}, {"compound_id": 3251952, "pref_name": "N-(2-METHOXYPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "OQFPBLDHWBQYNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16NO6P/c1-24-16-9-5-4-8-15(16)19-18(20)14-10-12-6-2-3-7-13(12)11-17(14)25-26(21,22)23/h2-11H,1H3,(H,19,20)(H2,21,22,23)", "smiles": "COc1c(NC(=O)c2c(OP(=O)(O)O)cc3ccccc3c2)cccc1"}, {"compound_id": 3239554, "pref_name": "1,1'-[HEXAMETHYLENEBIS(OXY)]BIS[PENTABROMOBENZENE]", "inchikey": "JZCMAVQSSURUOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Br10O2/c19-9-7-17(27,15(25)13(23)11(9)21)29-5-3-1-2-4-6-30-18(28)8-10(20)12(22)14(24)16(18)26/h1-8H2", "smiles": "BrC1=C(Br)C(=C(Br)C(Br)(C1)OCCCCCCOC2(Br)CC(=C(Br)C(=C2Br)Br)Br)Br"}, {"compound_id": 3246658, "pref_name": "OCTADECYL (R)-12-HYDROXYOLEATE", "inchikey": "PHVQRWNQGOIZLC-YZPCPXFJSA-N", "inchi": "InChI=1/C36H70O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-26-30-34-39-36(38)33-29-25-22-19-18-21-24-28-32-35(37)31-27-8-6-4-2/h24,28,35,37H,3-23,25-27,29-34H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCC)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3433145, "pref_name": "2-ETHOXYETHYL 3-((3-(4-TERT-BUTYLPHENYL)ISOXAZOL-5-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "FJSYFBOISIMXPO-XUTLUUPISA-N", "inchi": "InChI=1S/C23H29N3O4S/c1-6-28-11-12-29-22(27)19(14-24)21(31-5)25-15-18-13-20(26-30-18)16-7-9-17(10-8-16)23(2,3)4/h7-10,13,25H,6,11-12,15H2,1-5H3/b21-19+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(c1)c2ccc(cc2)C(C)(C)C)\\SC)\\C#N"}, {"compound_id": 3215910, "pref_name": "1-ETHYL-2-[(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]QUINOLINIUM IODIDE", "inchikey": "UUIVFFWYLLXVKC-UHFFFAOYSA-M", "inchi": "InChI=1/C21H21N2S.HI/c1-3-22-17(14-13-16-9-5-6-10-18(16)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].S1C=2C=CC=CC2N(C1=CC=3C=CC=4C=CC=CC4[N+]3CC)CC"}, {"compound_id": 3235120, "pref_name": "DIBUTYL CHLORENDATE", "inchikey": "UJAHPBDUQZFDLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20Cl6O4/c1-3-5-7-26-13(24)9-10(14(25)27-8-6-4-2)16(21)12(19)11(18)15(9,20)17(16,22)23/h9-10H,3-8H2,1-2H3", "smiles": "CCCCOC(=O)C1C(C(=O)OCCCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl"}, {"compound_id": 3431104, "pref_name": "CHLOROQUINE-PYROLIDINYL", "inchikey": "FGEYLHAWJDNMTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3/c1-14(5-4-12-22-10-2-3-11-22)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14H,2-5,10-12H2,1H3,(H,20,21)", "smiles": "CC(CCCN1CCCC1)Nc2ccnc3cc(Cl)ccc23"}, {"compound_id": 3434689, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-(QUINOLIN-6-YLMETHYLAMINO)ACRYLATE", "inchikey": "DLFOWXALKWEPJL-FBMGVBCBSA-N", "inchi": "InChI=1S/C19H21N3O3S/c1-3-24-9-10-25-19(23)16(12-20)18(26-2)22-13-14-6-7-17-15(11-14)5-4-8-21-17/h4-8,11,22H,3,9-10,13H2,1-2H3/b18-16+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc2ncccc2c1)\\SC)\\C#N"}, {"compound_id": 3206236, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(2-HYDROXYETHYL)AMINO]-", "inchikey": "PAZPNGYXNBABCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O4/c21-9-7-19-13-5-6-14(20-8-10-22)16-15(13)17(23)11-3-1-2-4-12(11)18(16)24/h1-6,19-22H,7-10H2", "smiles": "OCCNc1ccc(NCCO)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3456134, "pref_name": "2-OCTYLTHIO-4-PYRIDINECARBOTHIOAMIDE", "inchikey": "YEKKPPGBILFZQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2S2/c1-2-3-4-5-6-7-10-18-13-11-12(14(15)17)8-9-16-13/h8-9,11H,2-7,10H2,1H3,(H2,15,17)", "smiles": "CCCCCCCCSc1cc(ccn1)C(=S)N"}, {"compound_id": 3445990, "pref_name": "N'-BENZYLIDENE-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "SYWAYBZKZNWIEQ-DEDYPNTBSA-N", "inchi": "InChI=1S/C19H16N2O2/c22-19(21-20-13-15-7-2-1-3-8-15)14-23-18-12-6-10-16-9-4-5-11-17(16)18/h1-13H,14H2,(H,21,22)/b20-13+", "smiles": "O=C(COc1cccc2ccccc12)N\\N=C\\c3ccccc3"}, {"compound_id": 3453692, "pref_name": "2-(1H-INDOL-3-YL)-2-METHYLPROPANOIC ACID", "inchikey": "FCCAHDWYBGCCMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c1-12(2,11(14)15)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,1-2H3,(H,14,15)", "smiles": "CC(C)(C(=O)O)c1c[nH]c2ccccc12"}, {"compound_id": 3260966, "pref_name": "(S)-2-AMINO-4-METHYL-N-2-NAPHTHYLVALERAMIDE", "inchikey": "JWHURRLUBVMKOT-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20N2O/c1-11(2)9-15(17)16(19)18-14-8-7-12-5-3-4-6-13(12)10-14/h3-8,10-11,15H,9,17H2,1-2H3,(H,18,19)", "smiles": "O=C(NC=1C=CC=2C=CC=CC2C1)C(N)CC(C)C"}, {"compound_id": 3436691, "pref_name": "N-(1-(4-FLUOROBENZOYL)-3,5-DIMETHYLPYRAZOLE-4-YL)-4-FLUORO-BENZAMIDE", "inchikey": "QXAUKEWLUCOWHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F2N3O2/c1-11-17(22-18(25)13-3-7-15(20)8-4-13)12(2)24(23-11)19(26)14-5-9-16(21)10-6-14/h3-10H,1-2H3,(H,22,25)", "smiles": "Cc1nn(C(=O)c2ccc(F)cc2)c(C)c1NC(=O)c3ccc(F)cc3"}, {"compound_id": 3239361, "pref_name": "4-[2-HYDROXY-3-[BENZYL(ISOPROPYL)AMINO]PROPOXY]PHENYLACETAMIDE", "inchikey": "CLOYEMVSCVWBME-UHFFFAOYSA-N", "inchi": "InChI=1/C21H28N2O3/c1-16(2)23(13-18-6-4-3-5-7-18)14-19(24)15-26-20-10-8-17(9-11-20)12-21(22)25/h3-11,16,19,24H,12-15H2,1-2H3,(H2,22,25)", "smiles": "O=C(N)CC1=CC=C(OCC(O)CN(CC=2C=CC=CC2)C(C)C)C=C1"}, {"compound_id": 3260417, "pref_name": "N,N-BIS(2,3-EPOXYPROPYL)ANILINE", "inchikey": "JAYXSROKFZAHRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NO2/c1-2-4-10(5-3-1)13(6-11-8-14-11)7-12-9-15-12/h1-5,11-12H,6-9H2", "smiles": "O1CC1CN(C=2C=CC=CC2)CC3OC3"}, {"compound_id": 3229010, "pref_name": "TITANIUM(4+) TETRAKIS(2-HYDROXYPROPANOATE)", "inchikey": "AIFLGMNWQFPTAJ-UHFFFAOYSA-J", "inchi": "InChI=1S/4C3H6O3.Ti/c4*1-2(4)3(5)6;/h4*2,4H,1H3,(H,5,6);/q;;;;+4/p-4", "smiles": "[Ti+4].CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O"}, {"compound_id": 3232599, "pref_name": "1,3,4-THIADIAZOL-2-AMINE, 5-(ETHYLTHIO)-", "inchikey": "VWRHSNKTSSIMGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N3S2/c1-2-8-4-7-6-3(5)9-4/h2H2,1H3,(H2,5,6)", "smiles": "CCSc1nnc(N)s1"}, {"compound_id": 3244620, "pref_name": "1,3-BENZENEDICARBOXAMIDE, 5-HYDROXY-", "inchikey": "DAKUZVFMMZMWMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O3/c9-7(12)4-1-5(8(10)13)3-6(11)2-4/h1-3,11H,(H2,9,12)(H2,10,13)", "smiles": "NC(=O)c1cc(cc(O)c1)C(=O)N"}, {"compound_id": 3237035, "pref_name": "CYCLOPENT-2-ENYLACETIC ACID", "inchikey": "NNRZTJAACCRFRV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O2/c8-7(9)5-6-3-1-2-4-6/h1,3,6H,2,4-5H2,(H,8,9)", "smiles": "O=C(O)CC1C=CCC1"}, {"compound_id": 3203125, "pref_name": "17-HYDROXY-ESTR-5(10)-EN-3-ONE", "inchikey": "BAZGVDKAIHZPOH-ZBRFXRBCSA-N", "inchi": "InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CCC2O"}, {"compound_id": 3233909, "pref_name": "4'-FLUORO-2'-HYDROXYACETOPHENONE", "inchikey": "HLTBTUXAMVOKIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,1H3", "smiles": "CC(=O)c1ccc(F)cc1O"}, {"compound_id": 3443678, "pref_name": "N-(2-(DIMETHYLAMINO)ETHYL)-3-(1H-INDOL-3-YL)PROPANAMIDE", "inchikey": "PACLDQDOWADBNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O/c1-18(2)10-9-16-15(19)8-7-12-11-17-14-6-4-3-5-13(12)14/h3-6,11,17H,7-10H2,1-2H3,(H,16,19)", "smiles": "CN(C)CCNC(=O)CCc1c[nH]c2ccccc12"}, {"compound_id": 3236479, "pref_name": "DEXTRIN", "inchikey": "FYGDTMLNYKFZSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1", "smiles": "OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 2124733, "pref_name": "NANDROLONE PHENPROPIONATE", "inchikey": "UBWXUGDQUBIEIZ-QNTYDACNSA-N", "inchi": 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"pref_name": "CALCIUM GLUBIONATE", "inchikey": "YPCRNBPOUVJVMU-LCGAVOCYSA-L", "inchi": "InChI=1S/C12H22O12.C6H12O7.Ca/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,12+;2-,3-,4+,5-;/m11./s1", "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[Ca+2]"}, {"compound_id": 3205303, "pref_name": "3-HYDROXY-3-PHENYLBUTAN-2-ONE", "inchikey": "IBWFPYRVHYLXEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8(11)10(2,12)9-6-4-3-5-7-9/h3-7,12H,1-2H3/t10-/m1/s1", "smiles": "CC(=O)C(C)(O)C1=CC=CC=C1"}, {"compound_id": 3211414, "pref_name": "2-[(3-METHYLUNDECYL)AMINO]ETHYL METHACRYLATE", "inchikey": "TVZYQAQDHXWCER-UHFFFAOYSA-N", "inchi": "InChI=1/C18H35NO2/c1-5-6-7-8-9-10-11-17(4)12-13-19-14-15-21-18(20)16(2)3/h17,19H,2,5-15H2,1,3-4H3", "smiles": "O=C(OCCNCCC(C)CCCCCCCC)C(=C)C"}, {"compound_id": 3240021, "pref_name": "N,N'-((ACETYLIMINO)DIETHANE-2,1-DIYL)BISHEXADECAN-1-AMIDE", "inchikey": "XWMRAHYRLADCRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H75N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(43)39-32-34-41(36(3)42)35-33-40-38(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-35H2,1-3H3,(H,39,43)(H,40,44)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCC)C(=O)C"}, {"compound_id": 3261578, "pref_name": "G-HEPTADECALACTONE", "inchikey": "ZZKHCCCWEVWBPD-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCC1CCC(O1)=O"}, {"compound_id": 3194798, "pref_name": "DEC-1-ENYLSUCCINIC ACID", "inchikey": "HLOQHECIPXZHSX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O4/c1-2-3-4-5-6-7-8-9-10-12(14(17)18)11-13(15)16/h9-10,12H,2-8,11H2,1H3,(H,15,16)(H,17,18)", "smiles": "O=C(O)CC(C=CCCCCCCCC)C(=O)O"}, {"compound_id": 3441341, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(FURAN-2-YL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "FPHCLMPHBCYULW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN4O4/c1-15(2,3)20-14(21)12(16)10(7-17-20)23-8-11-18-19-13(24-11)9-5-4-6-22-9/h4-7H,8H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3occc3"}, {"compound_id": 3217471, "pref_name": "C13 ALCOHOL, 7 EO, 3 PO", "inchikey": "AZNQWRHVCHJWLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74O11/c1-5-6-7-8-9-10-11-12-13-14-15-17-44-31-34(2)46-33-36(4)47-32-35(3)45-30-29-43-28-27-42-26-25-41-24-23-40-22-21-39-20-19-38-18-16-37/h34-37H,5-33H2,1-4H3", "smiles": "CCCCCCCCCCCCCOCC(OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3428519, "pref_name": "4-((3-ACETYL-2-OXOTETRAHYDROFURAN-3-YL)DIAZENYL)-N-(5-METHYL-1,3,4-THIADIAZOL-2-YL)BENZENESULFONAMIDE ", "inchikey": "SEQHLNPJWFZWSM-LVZFUZTISA-N", "inchi": "InChI=1S/C15H15N5O5S2/c1-9(21)15(7-8-25-13(15)22)20-17-11-3-5-12(6-4-11)27(23,24)19-14-18-16-10(2)26-14/h3-6H,7-8H2,1-2H3,(H,18,19)/b20-17+", "smiles": "CC(=O)C1(CCOC1=O)N=Nc2ccc(cc2)S(=O)(=O)Nc3nnc(C)s3"}, {"compound_id": 3204531, "pref_name": "(E)-2-(3,5-HEXADIENYL)-5-METHYLFURAN", "inchikey": "UXETZHCGPACBOS-SNAWJCMRSA-N", "inchi": "InChI=1/C11H14O/c1-3-4-5-6-7-11-9-8-10(2)12-11/h3-5,8-9H,1,6-7H2,2H3", "smiles": "O1C(=CC=C1CCC=CC=C)C"}, {"compound_id": 3213346, "pref_name": "ETHANEPEROXOIC ACID, 1,1-DIMETHYLPROPYL ESTER", "inchikey": "FSGAMPVWQZPGJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-5-7(3,4)10-9-6(2)8/h5H2,1-4H3", "smiles": "CCC(C)(C)OOC(C)=O"}, {"compound_id": 3203370, "pref_name": "(2S,3S,4S,5R)-6-[2-ETHOXY-3-[[4-[2-(2H-TETRAZOL-5-YL)PHENYL]PHENYL]METHYL]BENZIMIDAZOLE-4-CARBONYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "IQMPSFXZXNRDMY-GPKAUORGSA-N", "inchi": "InChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H,40,41)(H,32,33,34,35)/t22-,23-,24+,25-,29?/m0/s1", "smiles": 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"InChI=1S/C27H27N3O2/c31-25(29-14-4-1-5-15-29)17-21-12-10-20(11-13-21)7-6-16-30-19-23-18-22-8-2-3-9-24(22)28-26(23)27(30)32/h2-3,6-13,18H,1,4-5,14-17,19H2/b7-6+", "smiles": "O=C(Cc1ccc(\\C=C\\CN2Cc3cc4ccccc4nc3C2=O)cc1)N5CCCCC5"}, {"compound_id": 3206808, "pref_name": "2,5-DIMETHOXY-4-(MORPHOLIN-4-YL)BENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "SRNKONGUKDFCLV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N3O3.BF4/c1-16-11-8-10(15-3-5-18-6-4-15)12(17-2)7-9(11)14-13;2-1(3,4)5/h7-8H,3-6H2,1-2H3;/q+1;-1", "smiles": "COc1cc(N2CCOCC2)c(OC)cc1[N+]#N.F[B-](F)(F)F"}, {"compound_id": 3247570, "pref_name": "2-(N,N'-DIMETHYLUREIDO)-5-TRIFLUOROMETHYL-1,3,4-THIADIAZOLE", "inchikey": "BBJPZPLAZVZTGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7F3N4OS/c1-10-4(14)13(2)5-12-11-3(15-5)6(7,8)9/h1-2H3,(H,10,14)", "smiles": "CNC(=O)N(C)c1nnc(s1)C(F)(F)F"}, {"compound_id": 3259484, "pref_name": "DIETHYL BENZAMIDOMALONATE", "inchikey": "NMSZTQWZINJIMY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17NO5/c1-3-19-13(17)11(14(18)20-4-2)15-12(16)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,15,16)", "smiles": "O=C(OCC)C(NC(=O)C=1C=CC=CC1)C(=O)OCC"}, {"compound_id": 3453984, "pref_name": "N'-TERT-BUTYL-4-ETHYL-N'-(4-METHYLPENTANOYL)BENZOHYDRAZIDE", "inchikey": "LSHSSECBJWUPOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30N2O2/c1-7-15-9-11-16(12-10-15)18(23)20-21(19(4,5)6)17(22)13-8-14(2)3/h9-12,14H,7-8,13H2,1-6H3,(H,20,23)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)CCC(C)C)C(C)(C)C"}, {"compound_id": 3456030, "pref_name": "N-(2,4-DIFLUOROPHENYL)-2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N-METHYLNICOTINAMIDE", "inchikey": "GXNALWAWNGYLOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F2N6O6S/c1-28(14-7-6-11(21)9-13(14)22)18(29)12-5-4-8-23-17(12)35(31,32)27-20(30)26-19-24-15(33-2)10-16(25-19)34-3/h4-10H,1-3H3,(H2,24,25,26,27,30)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)c3ccc(F)cc3F)n1"}, {"compound_id": 3457515, "pref_name": "7-(2,4-DIHYDROXYPHENYL)-4-(3-(4-FLUOROPHENYL)-1-PHENYL-1H-PYRAZOL-4YL)-3,7-DIMETHYL-1-PHENYL-4,6,7,8-TETRAHYDROPYRAZOLO[4',3':5,6]PYRANO[2,3-D]PYRIMIDIN-5(1H)-ONE", "inchikey": "JIXCEOPOYUFFSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H29FN6O4/c1-21-30-31(27-20-43(24-9-5-3-6-10-24)42-33(27)22-13-15-23(38)16-14-22)32-34(47)39-37(2,28-18-17-26(45)19-29(28)46)40-35(32)48-36(30)44(41-21)25-11-7-4-8-12-25/h3-20,31,40,45-46H,1-2H3,(H,39,47)", "smiles": "Cc1nn(c2OC3=C(C(c4cn(nc4c5ccc(F)cc5)c6ccccc6)c12)C(=O)NC(C)(N3)c7ccc(O)cc7O)c8ccccc8"}, {"compound_id": 3456430, "pref_name": "1,1,1-TRIFLUORO-3-(OCTYLTHIO)BUTAN-2-ONE", "inchikey": "RFOPWAAQSSPJGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21F3OS/c1-3-4-5-6-7-8-9-17-10(2)11(16)12(13,14)15/h10H,3-9H2,1-2H3", "smiles": "CCCCCCCCSC(C)C(=O)C(F)(F)F"}, {"compound_id": 3242932, "pref_name": "CHLORENDATE DIMETHYL", "inchikey": "MDHHRPHYYRMIPH-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H8Cl6O4/c1-20-7(18)3-4(8(19)21-2)10(15)6(13)5(12)9(3,14)11(10,16)17/h3-4H,1-2H3/t3-,4-,9-,10+/m1/s1", "smiles": "COC(=O)C1C(C(=O)OC)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl"}, {"compound_id": 3448168, "pref_name": "1-(1,2-DITHIOLAN-3-YL)-N,N-DIMETHYLMETHANAMINE OXALATE", "inchikey": "GYKMPYOIGAUCDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NS2.C2H2O4/c1-7(2)5-6-3-4-8-9-6;3-1(4)2(5)6/h6H,3-5H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CC1CCSS1.OC(=O)C(=O)O"}, {"compound_id": 3245981, "pref_name": "SODIUM", "inchikey": "MPMYQQHEHYDOCL-UHFFFAOYSA-N", "inchi": "InChI=1S/Na", "smiles": "[Na]"}, {"compound_id": 3244360, "pref_name": "PIRISUDANOL", "inchikey": "KTOAWCPDBUCJED-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3", "smiles": "OC(=O)/C=CC(=O)O.CN(C)CCOC(=O)CCC(=O)OCc1c(CO)c(O)c(C)nc1"}, {"compound_id": 3212920, "pref_name": "ORG_30659", "inchikey": "YJSTYQGZKJHXLN-SSFAQJFESA-N", "inchi": "InChI=1S/C21H24O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,9-11,16-19,23H,2,5-8,12H2,3H3/t16-,17+,18+,19-,20+,21+/m1/s1", "smiles": "C#C[C@@]1(C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3C(=C)C[C@]12C)O"}, {"compound_id": 3453667, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-1-(2-(TRIFLUOROMETHYL)PHENYL)ETHYL OXIME", "inchikey": "FDEHKNNIPFGBIS-VSICBDRASA-N", "inchi": "InChI=1S/C22H21F3N4O2/c1-15(17-9-6-7-11-19(17)22(23,24)25)31-27-14-16-8-4-5-10-18(16)20(28-30-3)21-26-12-13-29(21)2/h4-15H,1-3H3/b27-14+,28-20+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OC(C)c2ccccc2C(F)(F)F)\\c3nccn3C"}, {"compound_id": 3229028, "pref_name": "SODIUM 4-[(4,8-DIAMINO-3,7-DIBROMO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO]TOLUENE-3-SULPHONATE", "inchikey": "NWIVJLXHYXNBIE-UHFFFAOYSA-M", "inchi": "InChI=1/C21H15Br2N3O5S.Na/c1-8-2-5-12(14(6-8)32(29,30)31)26-13-7-11(23)19(25)17-16(13)21(28)15-9(20(17)27)3-4-10(22)18(15)24;/h2-7,26H,24-25H2,1H3,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=C1C2=CC=C(Br)C(N)=C2C(=O)C=3C(=CC(Br)=C(N)C13)NC4=CC=C(C=C4S(=O)(=O)[O-])C"}, {"compound_id": 3256898, "pref_name": "13,14-DIHYDRO-16,16-DIFLUORO PROSTAGLANDIN D2", "inchikey": "DBJPEHDOQUTHDY-LVYHIDAHSA-N", "inchi": "InChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-16,18,23,25H,2-3,5,7-13H2,1H3,(H,26,27)/b6-4-/t14-,15-,16+,18-/m1/s1", "smiles": "CCCCC([C@@H](CC[C@@H]1[C@H]([C@H](CC1=O)O)C/C=CCCCC(=O)O)O)(F)F"}, {"compound_id": 3234180, "pref_name": "ETHYL DECANOATE", "inchikey": "RGXWDWUGBIJHDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3", "smiles": "CCCCCCCCCC(=O)OCC"}, {"compound_id": 3454934, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((2,3,5-TRICHLOROPHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "QMGIGJSNNXGVNM-CJLVFECKSA-N", "inchi": "InChI=1S/C17H15Cl3N2O3/c1-21-17(23)16(22-24-2)12-6-4-3-5-10(12)9-25-14-8-11(18)7-13(19)15(14)20/h3-8H,9H2,1-2H3,(H,21,23)/b22-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(Cl)cc(Cl)c2Cl"}, {"compound_id": 3236088, "pref_name": "OCTACHLOROBIPHENOL", "inchikey": "NSAHLNKCXHQCGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl8O2/c13-3-1(4(14)7(17)9(19)6(3)16)2-5(15)8(18)10(20)12(22)11(2)21/h21-22H", "smiles": "Oc1c(O)c(c(Cl)c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl"}, {"compound_id": 3442685, "pref_name": "5,6-DIMETHOXY-2-{1-[PROPYLAMINO(THIOXO)METHYL]-4-PIPERIDYL-METHYL}-1-INDANONE", "inchikey": "NVEPZSKEPWZPRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N2O3S/c1-4-7-22-21(27)23-8-5-14(6-9-23)10-16-11-15-12-18(25-2)19(26-3)13-17(15)20(16)24/h12-14,16H,4-11H2,1-3H3,(H,22,27)", "smiles": "CCCNC(=S)N1CCC(CC2Cc3cc(OC)c(OC)cc3C2=O)CC1"}, {"compound_id": 3252322, "pref_name": "(S)-1-BENZOYL-N,N-DIBUTYL-5-OXOPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "ZASBADBZECAFKT-KRWDZBQOSA-N", "inchi": "InChI=1S/C20H28N2O3/c1-3-5-14-21(15-6-4-2)20(25)17-12-13-18(23)22(17)19(24)16-10-8-7-9-11-16/h7-11,17H,3-6,12-15H2,1-2H3/t17-/m0/s1", "smiles": "CCCCN(CCCC)C(=O)C1CCC(=O)N1C(=O)c1ccccc1"}, {"compound_id": 3230575, "pref_name": "CIS-DECAHYDRO-1H,6H-3A,5A,8A,10A-TETRAAZAPYRENE", "inchikey": "CMHJBNKGPWROQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N4/c1-3-13-7-9-15-5-2-6-16-10-8-14(4-1)11(13)12(15)16/h11-12H,1-10H2", "smiles": "C1CN2CCN3CCCN4CCN(C1)C2C34"}, {"compound_id": 2127774, "pref_name": "PF-04457845", "inchikey": "BATCTBJIJJEPHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)", "smiles": "O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1"}, {"compound_id": 2318830, "pref_name": "ANTAZOLINE PHOSPHATE", "inchikey": "DUIGUKRYYAGJAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3.H3O4P/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;1-5(2,3)4/h1-10H,11-14H2,(H,18,19);(H3,1,2,3,4)", "smiles": "O=P(O)(O)O.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1"}, {"compound_id": 3430173, "pref_name": "N-(4-METHOXYPHENYL)-2-(3-METHYL-2-(4-(METHYLTHIO)PHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "LYOJZCTWFTZPBF-LSDHQDQOSA-N", "inchi": "InChI=1S/C20H21N3O2S2/c1-23-16(12-19(24)21-14-4-8-17(25-2)9-5-14)13-27-20(23)22-15-6-10-18(26-3)11-7-15/h4-11,13H,12H2,1-3H3,(H,21,24)/b22-20+", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N\\c3ccc(SC)cc3)\\N2C)cc1"}, {"compound_id": 3252095, "pref_name": "2-ETHYL-N,N-DIMETHYLHEXYLAMINE", "inchikey": "OQADVBLQZQTGLL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H23N/c1-5-7-8-10(6-2)9-11(3)4/h10H,5-9H2,1-4H3", "smiles": "N(C)(C)CC(CC)CCCC"}, {"compound_id": 3210287, "pref_name": "2,5-DIFLUOROANILINE", "inchikey": "YNOOQIUSYGWMSS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5F2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2", "smiles": "FC1=CC=C(F)C(N)=C1"}, {"compound_id": 3217396, "pref_name": "6-(PERFLUOROHEXYL)HEXANOL", "inchikey": "PYOIUKBYPXQLLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13F13O/c13-7(14,5-3-1-2-4-6-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26H,1-6H2", "smiles": "OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3246113, "pref_name": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-TRICOSAFLUORO-1-IODOUNDECANE", "inchikey": "TZOCNIUPCRBERM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11F23I/c12-1(13,2(14,15)4(18,19)6(22,23)8(26,27)10(30,31)32)3(16,17)5(20,21)7(24,25)9(28,29)11(33,34)35", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I"}, {"compound_id": 3249830, "pref_name": "?-D-GLUCOPYRANOSIDE, ?-D-FRUCTOFURANOSYL, OCTADECANOATE", "inchikey": "DFJDFEQYMTVWLX-IGELRRLDSA-N", "inchi": "InChI=1S/C12H22O11/c13-1-4-6(16)8(18)10(20)12(21,23-4)11(3-15)9(19)7(17)5(2-14)22-11/h4-10,13-21H,1-3H2/t4-,5-,6-,7-,8+,9+,10-,11+,12-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(O)=O.OC[C@H]1O[C@](O)([C@H](O)[C@@H](O)[C@@H]1O)[C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O;CCCCCCCCCCCCCCCCCC(=O)O.C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O"}, {"compound_id": 2125172, "pref_name": "RIVAROXABAN", "inchikey": "KGFYHTZWPPHNLQ-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1", "smiles": "O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1"}, {"compound_id": 3245730, "pref_name": "ALPINETIN", "inchikey": "QQQCWVDPMPFUGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3", "smiles": "COC1=C2C(=O)CC(OC2=CC(=C1)O)C3=CC=CC=C3"}, {"compound_id": 2127071, "pref_name": "ITACITINIB", "inchikey": "KTBSXLIQKWEBRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)", "smiles": "N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1"}, {"compound_id": 3251332, "pref_name": "2-CHLORO-1,1,1,3,3,3-HEXAFLUOROPROPANE", "inchikey": "BKWAVXQSZLEURV-UHFFFAOYSA-N", "inchi": "InChI=1/C3HClF6/c4-1(2(5,6)7)3(8,9)10/h1H", "smiles": "FC(F)(F)C(Cl)C(F)(F)F"}, {"compound_id": 3211807, "pref_name": "METHYL P-HYDROXYCINNAMATE", "inchikey": "NITWSHWHQAQBAW-QPJJXVBHSA-N", "inchi": "InChI=1/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3", "smiles": "O=C(OC)C=CC1=CC=C(O)C=C1"}, {"compound_id": 3248545, "pref_name": "3-NITRO-N-PHENYLSULPHANILAMIDE", "inchikey": "MVUSOHDADIYAKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O4S/c13-11-7-6-10(8-12(11)15(16)17)20(18,19)14-9-4-2-1-3-5-9/h1-8,14H,13H2", "smiles": "Nc1c(cc(cc1)S(=O)(=O)Nc1ccccc1)[N+](=O)[O-]"}, {"compound_id": 3229919, "pref_name": "GAMMA-METHYL-EPSILON-CAPROLACTONE", "inchikey": "VNXMFQWTDCWMDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-6-2-3-7(8)9-5-4-6/h6H,2-5H2,1H3", "smiles": "CC1CCC(=O)OCC1"}, {"compound_id": 3248579, "pref_name": "POTASSIUM TRIMETHYLSILANOLATE", "inchikey": "LBKJNHPKYFYCLL-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9OSi.K/c1-5(2,3)4;/h1-3H3;/q-1;+1", "smiles": "[K+].C[Si](C)(C)[O-]"}, {"compound_id": 3443861, "pref_name": "2-CHLORO-3-(4-CHLOROPHENYLAMINO)METHYLQUINOLINE", "inchikey": "OIKRMJFWKJWPJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2/c17-13-5-7-14(8-6-13)19-10-12-9-11-3-1-2-4-15(11)20-16(12)18/h1-9,19H,10H2", "smiles": "Clc1ccc(NCc2cc3ccccc3nc2Cl)cc1"}, {"compound_id": 2125234, "pref_name": "SILDENAFIL CITRATE", "inchikey": "DEIYFTQMQPDXOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3460375, "pref_name": "1-CYCLOPROPYL-6-FLUORO-4-OXO-7-(4-PIPERIDIN-1-YLMETHYL-[1,2,3]TRIAZOL-1-YL)-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLICACID", "inchikey": "YJYCFAQRFAXYAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22FN5O3/c22-17-8-15-18(26(14-4-5-14)12-16(20(15)28)21(29)30)9-19(17)27-11-13(23-24-27)10-25-6-2-1-3-7-25/h8-9,11-12,14H,1-7,10H2,(H,29,30)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(CN5CCCCC5)nn4"}, {"compound_id": 3459829, "pref_name": "5-(4-BROMOPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDRO-1HPYRAZOLE", "inchikey": "UDPSBKYSVRAFIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12BrN3O2/c16-12-5-1-10(2-6-12)14-9-15(18-17-14)11-3-7-13(8-4-11)19(20)21/h1-8,14,17H,9H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NNC(C2)c3ccc(Br)cc3"}, {"compound_id": 3219961, "pref_name": "1,3-DIOXOL-2-ONE", "inchikey": "VAYTZRYEBVHVLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H", "smiles": "O=c1occo1"}, {"compound_id": 3199487, "pref_name": "PHENANTHRIDINE", "inchikey": "RDOWQLZANAYVLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H", "smiles": "C1=CC=C2C(=C1)C=NC1=CC=CC=C21"}, {"compound_id": 3460793, "pref_name": "2-[4-(5-MERCAPTO-[1,3,4]OXADIAZOL-2-YL)PHENYL]-5-METHYL-4-[(1H-PYRROL-2-YLMETHYLENE)-AMINO]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE", "inchikey": "QWQGOOYPCWUKBU-RQZCQDPDSA-N", "inchi": "InChI=1S/C16H12N6O3S/c1-10-20-22(16(23)21(10)17-9-13-3-2-8-24-13)12-6-4-11(5-7-12)14-18-19-15(26)25-14/h2-9H,1H3,(H,19,26)/b17-9+", "smiles": "CC1=NN(C(=O)N1\\N=C\\c2occc2)c3ccc(cc3)c4oc(S)nn4"}, {"compound_id": 3233018, "pref_name": "BIS(2,4-PENTANEDIONATO) PALLADIUM(II)", "inchikey": "AOXHRGUNUJXCLQ-GSBNXNDCSA-M", "inchi": "InChI=1S/C5H8O2.C5H7O2.Pd/c2*1-4(6)3-5(2)7;/h3,6H,1-2H3;3H,1-2H3;/q;;+1/p-1/b4-3-;;", "smiles": "CC(=O)C=C(C)O[Pd][O]=[C](C)=CC(C)=O"}, {"compound_id": 3255463, "pref_name": "N-BUTYL-N-((TRIETHOXYSILYL)METHYL)BUTAN-1-AMINE", "inchikey": "BWYLUCQZPVGWLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H35NO3Si/c1-6-11-13-16(14-12-7-2)15-20(17-8-3,18-9-4)19-10-5/h6-15H2,1-5H3", "smiles": "CCCCN(CCCC)C[Si](OCC)(OCC)OCC"}, {"compound_id": 3255025, "pref_name": "N-HYDROXY-3,3-DIPHENYLPROPIONAMIDINE", "inchikey": "UMVCPAZWYLAETQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16N2O/c16-15(17-18)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14,18H,11H2,(H2,16,17)", "smiles": "N=C(NO)CC(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3220331, "pref_name": "CYMOXANIL", "inchikey": "XERJKGMBORTKEO-VZUCSPMQSA-N", "inchi": "InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+", "smiles": "CCNC(=O)NC(=O)C(=NOC)C#N"}, {"compound_id": 3449161, "pref_name": "1-ALLYL-2-BUTOXY-3-(ISOPENTYLOXY)BENZENE", "inchikey": "ZZWTZBGMZISJMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O2/c1-5-7-13-20-18-16(9-6-2)10-8-11-17(18)19-14-12-15(3)4/h6,8,10-11,15H,2,5,7,9,12-14H2,1,3-4H3", "smiles": "CCCCOc1c(CC=C)cccc1OCCC(C)C"}, {"compound_id": 3210175, "pref_name": "[SECO\u20104/5][D-ASP\u00b3]MC\u2010HTYR", "inchikey": "AFXPXSUFDIMWIH-QDFQMAEMSA-N", "inchi": "InChI=1S/C52H74N10O14/c1-29(26-30(2)42(76-7)27-35-12-9-8-10-13-35)15-21-37(53)31(3)45(66)60-40(50(72)73)23-24-44(65)62(6)33(5)47(68)57-32(4)46(67)59-38(22-18-34-16-19-36(63)20-17-34)48(69)61-41(51(74)75)28-43(64)58-39(49(70)71)14-11-25-56-52(54)55/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28,53H2,1-4,6-7H3,(H,57,68)(H,58,64)(H,59,67)(H,60,66)(H,61,69)(H,70,71)(H,72,73)(H,74,75)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1", "smiles": "N[C@@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC1=CC=CC=C1)[C@H](C)C(N[C@@H](C(O)=O)CCC(N(C)C(C(N[C@H](C)C(N[C@@H](CCC2=CC=C(O)C=C2)C(N[C@@H](C(O)=O)CC(N[C@@H](CCCNC(N)=N)C(O)=O)=O)=O)=O)=O)=C)=O)=O"}, {"compound_id": 3229082, "pref_name": "IMAZAPYR", "inchikey": "CLQMBPJKHLGMQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)", "smiles": "CC(C)C1(C)N=C(NC1=O)c1ncccc1C(O)=O"}, {"compound_id": 3253154, "pref_name": "2,2'-[ETHANE-1,2-DIYLBIS(OXY)]DIANILINE", "inchikey": "PSDFQEVOCCOOET-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2/c15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16/h1-8H,9-10,15-16H2", "smiles": "NC1=CC=CC=C1OCCOC1=CC=CC=C1N"}, {"compound_id": 3233436, "pref_name": "CHLORODIMETHYLPROPYLSILANE", "inchikey": "HXVPUKPVLPTVCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13ClSi/c1-4-5-7(2,3)6/h4-5H2,1-3H3", "smiles": "Cl[Si](C)(C)CCC"}, {"compound_id": 3212699, "pref_name": "6-CHLOROMETHYL-2-METHYLPYRIDINIUM CHLORIDE", "inchikey": "QFLPSIUFCCCRMI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8ClN.ClH/c1-6-3-2-4-7(5-8)9-6;/h2-4H,5H2,1H3;1H", "smiles": "[Cl-].ClCC=1C=CC=C([NH+]1)C"}, {"compound_id": 3246579, "pref_name": "3-(ACETOXY)PROPYL[2-[[2-CYANO-3-[4-(DIETHYLAMINO)PHENYL]-1-OXOALLYL]OXY]ETHYL]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "JXYWVALEZIFNOS-DIRYEVLESA-M", "inchi": "InChI=1/C23H34N3O4.ClH/c1-6-25(7-2)22-11-9-20(10-12-22)17-21(18-24)23(28)30-16-14-26(4,5)13-8-15-29-19(3)27;/h9-12,17H,6-8,13-16H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].N#CC(=CC1=CC=C(C=C1)N(CC)CC)C(=O)OCC[N+](C)(C)CCCOC(=O)C"}, {"compound_id": 3228597, "pref_name": "2-METHYL-5-(1-METHYLVINYL)-2-CYCLOHEXENE-1-ACETALDEHYDE", "inchikey": "HZRBBXZWSHOZKT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-9(2)11-5-4-10(3)12(8-11)6-7-13/h4,7,11-12H,1,5-6,8H2,2-3H3", "smiles": "O=CCC1C(=CCC(C(=C)C)C1)C"}, {"compound_id": 2321279, "pref_name": "NOXYTIOLIN", "inchikey": "JLMHZVYLAQPMOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)", "smiles": "CNC(=S)NCO"}, {"compound_id": 3200110, "pref_name": "PENTAFLUOROBENZOYL CHLORIDE", "inchikey": "MYHOHFDYWMPGJY-UHFFFAOYSA-N", "inchi": "InChI=1/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10", "smiles": "O=C(Cl)C=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3246963, "pref_name": "2-((3-ISOCYANATO-4-METHYLPHENYL)METHYL)-M-PHENYLENE DIISOCYANATE", "inchikey": "PJXWOMTVMBIZAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N3O3/c1-12-5-6-13(8-17(12)20-11-23)7-14-15(18-9-21)3-2-4-16(14)19-10-22/h2-6,8H,7H2,1H3", "smiles": "Cc1c(cc(Cc2c(cccc2N=C=O)N=C=O)cc1)N=C=O"}, {"compound_id": 3205742, "pref_name": "CYANOGEN BROMIDE", "inchikey": "ATDGTVJJHBUTRL-UHFFFAOYSA-N", "inchi": "InChI=1/CBrN/c2-1-3", "smiles": "N#CBr"}, {"compound_id": 3444100, "pref_name": "(E)-3-(2-CHLOROPHENYL)-2-PHENYL-PROP-2-ENOIC ACID", "inchikey": "XRUILMSWZHTDSO-JLHYYAGUSA-N", "inchi": "InChI=1S/C15H11ClO2/c16-14-9-5-4-8-12(14)10-13(15(17)18)11-6-2-1-3-7-11/h1-10H,(H,17,18)/b13-10+", "smiles": "OC(=O)\\C(=C\\c1ccccc1Cl)\\c2ccccc2"}, {"compound_id": 3440403, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(2-BROMOPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "RWDHYTVIQMHZGB-POKWAZPYSA-N", "inchi": "InChI=1S/C27H23BrO5/c1-31-18-24(27(30)32-2)23-9-5-3-8-21(23)17-33-22-14-11-20(12-15-22)26(29)16-13-19-7-4-6-10-25(19)28/h3-16,18H,17H2,1-2H3/b16-13+,24-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3ccccc3Br"}, {"compound_id": 3439952, "pref_name": "3-{5-[4-(4-PYRIDIN-2-YL-PIPERAZIN-1-YL)-6-(QUINOLIN-8-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "FKBMYQGGGKPKOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H23N9O4S/c42-28-22(19-21-7-1-2-10-23(21)43-28)27-38-39-32(45-27)46-31-36-29(41-17-15-40(16-18-41)25-12-3-4-13-33-25)35-30(37-31)44-24-11-5-8-20-9-6-14-34-26(20)24/h1-14,19H,15-18H2", "smiles": "O=C1Oc2ccccc2C=C1c3oc(Sc4nc(Oc5cccc6cccnc56)nc(n4)N7CCN(CC7)c8ccccn8)nn3"}, {"compound_id": 3255868, "pref_name": "SODIUM TRIDECETH-3 CARBOXYLATE", "inchikey": "YZSYVEVDNXPMQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-15-21-16-17(18)19;/h2-16H2,1H3,(H,18,19);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCCCOCCOCC([O-])=O"}, {"compound_id": 3201893, "pref_name": "OLEIC ACID, SULFATED, POTASSIUM SALT", "inchikey": "UHJGFDBVGZHJQE-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H36O6S.K/c1-2-3-4-5-6-8-11-14-17(24-25(21,22)23)15-12-9-7-10-13-16-18(19)20;/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23);/q;+1/p-1", "smiles": "[K+].CCCCCCCCCC(CCCCCCCC([O-])=O)OS(O)(=O)=O"}, {"compound_id": 3218303, "pref_name": "2H-PYRAN-5-CARBOXYLIC ACID, 4,6-DIMETHYL-2-OXO-, METHYL ESTER", "inchikey": "VLYBFLKIZIACQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-5-4-7(10)13-6(2)8(5)9(11)12-3/h4H,1-3H3", "smiles": "COC(=O)c1c(C)oc(=O)cc1C"}, {"compound_id": 3433185, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(4-CHLOROPHENOXY)ACETATE", "inchikey": "BXKHXYPEEOHSCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClO6P/c1-9(20(15,16-2)17-3)19-12(14)8-18-11-6-4-10(13)5-7-11/h4-7,9H,8H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1ccc(Cl)cc1"}, {"compound_id": 3458972, "pref_name": "1'-[1'-METHYL-6H, 7H-INDOLO[2,3-C]ISOQUINOLIN-5-ONE-6-YL]FORMYL-3',5'-DIPHENYLPYRAZOLE", "inchikey": "RVKSIBPNSZYPMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H22N4O2/c1-20-16-17-26-25(18-20)29-23-14-8-9-15-24(23)31(37)35(30(29)33-26)32(38)36-28(22-12-6-3-7-13-22)19-27(34-36)21-10-4-2-5-11-21/h2-19,33H,1H3", "smiles": "Cc1ccc2[nH]c3N(C(=O)n4nc(cc4c5ccccc5)c6ccccc6)C(=O)c7ccccc7c3c2c1"}, {"compound_id": 3244723, "pref_name": "OXIRANYLMETHYL [[1,3,3-TRIMETHYL-5-[[(OXIRANYLMETHOXY)CARBONYL]AMINO]CYCLOHEXYL]METHYL]CARBAMATE", "inchikey": "USUOJGZXTMKLFM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30N2O6/c1-17(2)4-12(20-16(22)26-9-14-7-24-14)5-18(3,10-17)11-19-15(21)25-8-13-6-23-13/h12-14H,4-11H2,1-3H3,(H,19,21)(H,20,22)", "smiles": "O=C(OCC1OC1)NCC2(C)CC(NC(=O)OCC3OC3)CC(C)(C)C2"}, {"compound_id": 3229195, "pref_name": "LEAD(II) ACETATE TRIHYDRATE", "inchikey": "NJJJCKUBWUKYFT-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.Pb.2H/c2*1-2(3)4;;;/h2*1H3,(H,3,4);;;/q;;+2;;/p-2", "smiles": "[PbH2++].CC([O-])=O.CC([O-])=O"}, {"compound_id": 3229007, "pref_name": "PROPYL (E)-HEX-2-ENOATE", "inchikey": "YYHOZECIUCTJDJ-VOTSOKGWSA-N", "inchi": "InChI=1/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h6-7H,3-5,8H2,1-2H3", "smiles": "O=C(OCCC)C=CCCC"}, {"compound_id": 3222723, "pref_name": "2-AMINOOCTADECANE-1,3-DIOL", "inchikey": "OTKJDMGTUTTYMP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(O)C(N)CO"}, {"compound_id": 3244795, "pref_name": "METSULFURON-METHYL", "inchikey": "RSMUVYRMZCOLBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)", "smiles": "COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1"}, {"compound_id": 3202567, "pref_name": "5-THIAZOLECARBOXYLIC ACID, 2-(3-FORMYL-4-HYDROXYPHENYL)-4-METHYL-, ETHYL ESTER", "inchikey": "NJRGQNNSIAFIJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,17H,3H2,1-2H3", "smiles": "CCOC(=O)C1=C(C)NC(S1)=C1C=CC(=O)C(C=O)=C1"}, {"compound_id": 3443547, "pref_name": "3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOLE-4-[N-[2-(AMINOCARBONYL)PHENYL]]-CARBOX-AMIDE", "inchikey": "RLHYFWQBEQNKJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17ClN4O2/c24-16-12-10-15(11-13-16)21-19(14-28(27-21)17-6-2-1-3-7-17)23(30)26-20-9-5-4-8-18(20)22(25)29/h1-14H,(H2,25,29)(H,26,30)", "smiles": "NC(=O)c1ccccc1NC(=O)c2cn(nc2c3ccc(Cl)cc3)c4ccccc4"}, {"compound_id": 3230227, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(4-CHLORO-2-METHYLPHENYL)AZO]-N-(2,4-DIMETHYLPHENYL)-3-HYDROXY-", "inchikey": "AKIQNEPAISLMBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22ClN3O2/c1-15-8-10-22(16(2)12-15)28-26(32)21-14-18-6-4-5-7-20(18)24(25(21)31)30-29-23-11-9-19(27)13-17(23)3/h4-14,31H,1-3H3,(H,28,32)/b30-29+", "smiles": "Cc1cc(C)c(NC(=O)c2cc3ccccc3c(N=Nc3c(C)cc(Cl)cc3)c2O)cc1"}, {"compound_id": 3231135, "pref_name": "C.I. DISPERSE BROWN 1", "inchikey": "HXXLWTPFYWMBSC-QZQOTICOSA-N", "inchi": "InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2", "smiles": "OCCN(CCO)c1ccc(N=Nc2c(Cl)cc(cc2Cl)[N+]([O-])=O)c(Cl)c1"}, {"compound_id": 3253287, "pref_name": "GAMMA-GLUTAMYL-BETA-AMINOPROPIONONITRILE", "inchikey": "VQPVVWAFTIFKDD-LURJTMIESA-N", "smiles": "C(CNC(=O)CC[C@@H](C(=O)O)N)C#N"}, {"compound_id": 3222343, "pref_name": "2-[(4-METHOXYPHENYL)METHYLENE]-4-METHYL-1-(1-METHYLETHYL)BICYCLO[3.1.0]HEXAN-3-ONE", "inchikey": "FUCFYAOLAKHLBH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22O2/c1-11(2)18-10-16(18)12(3)17(19)15(18)9-13-5-7-14(20-4)8-6-13/h5-9,11-12,16H,10H2,1-4H3", "smiles": "O=C1C(=CC2=CC=C(OC)C=C2)C3(CC3C1C)C(C)C"}, {"compound_id": 3224709, "pref_name": "1,5,9-CYCLODODECATRIENE, 1,5,9-TRIMETHYL-", "inchikey": "XOTMHDVYZZBKEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3/b13-7-,14-11-,15-10-", "smiles": "C/C/1=C/CC/C(=CCC/C(=CCC1)/C)/C"}, {"compound_id": 3451398, "pref_name": "2-(2-FLUORO-4-BIPHENYLYL)-N-[2-(4-FLUOROPHENYL)-4-OXO-1,3-THIAZOLIDINE-3-YL]PROPANAMIDE", "inchikey": "DTVUDGJBBIFDGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20F2N2O2S/c1-15(18-9-12-20(21(26)13-18)16-5-3-2-4-6-16)23(30)27-28-22(29)14-31-24(28)17-7-10-19(25)11-8-17/h2-13,15,24H,14H2,1H3,(H,27,30)", "smiles": "CC(C(=O)NN1C(SCC1=O)c2ccc(F)cc2)c3ccc(c(F)c3)c4ccccc4"}, {"compound_id": 3195108, "pref_name": "CHLORPHENESIN", "inchikey": "MXOAEAUPQDYUQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2", "smiles": "OCC(O)COc1ccc(Cl)cc1"}, {"compound_id": 3428421, "pref_name": "N-(3-{3-BUTYL-4-[2'-(2-CHLORO-BENZOYLSULFAMOYL)-3-FLUORO-BIPHENYL-4-YLMETHYL]-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL}-4-TRIFLUOROMETHYL-PHENYL)-PROPIONAMIDE ", "inchikey": "YLFAFCSDNLBEIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H32ClF4N5O5S/c1-3-5-14-32-43-46(30-20-24(42-33(47)4-2)17-18-27(30)36(39,40)41)35(49)45(32)21-23-16-15-22(19-29(23)38)25-10-7-9-13-31(25)52(50,51)44-34(48)26-11-6-8-12-28(26)37/h6-13,15-20H,3-5,14,21H2,1-2H3,(H,42,47)(H,44,48)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CC)ccc5C(F)(F)F"}, {"compound_id": 3203958, "pref_name": "BENZONITRILE, 2-BROMO-", "inchikey": "AFMPMSCZPVNPEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H", "smiles": "Brc1c(cccc1)C#N"}, {"compound_id": 3245275, "pref_name": "CYCLOPROPANE CARBOXYLIC ACID", "inchikey": "YMGUBTXCNDTFJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)", "smiles": "OC(=O)C1CC1"}, {"compound_id": 3256943, "pref_name": "METHYL 3-HYDROXYBENZOATE", "inchikey": "YKUCHDXIBAQWSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3", "smiles": "COC(=O)c1cccc(O)c1"}, {"compound_id": 3234960, "pref_name": "DIFLUBENZURON", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3235058, "pref_name": "HEXASODIUM 2,2'-[AZOXYBIS[(2-SULPHONATO-4,1-PHENYLENE)VINYLENE(3-SULPHONATO-4,1-PHENYLENE)]]BIS[-2H-NAPHTHO[1,2-D]TRIAZOLE-5-SULPHONATE]", "inchikey": "YIQCYQNFCSFPCT-VAWYXSNFSA-O", "inchi": "InChI=1S/C48H32N8O19S6/c57-56(34-19-20-41(76(58,59)60)30(21-34)12-11-29-15-18-33(24-44(29)79(67,68)69)55-51-40-26-46(81(73,74)75)36-6-2-4-8-38(36)48(40)53-55)49-31-16-13-27(42(22-31)77(61,62)63)9-10-28-14-17-32(23-43(28)78(64,65)66)54-50-39-25-45(80(70,71)72)35-5-1-3-7-37(35)47(39)52-54/h1-26H,(H6-,49,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75)/p+1/b12-11+", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc(cc1/C=C/c2ccc(cc2[S]([O-])(=O)=O)n3nc4cc(c5ccccc5c4n3)[S]([O-])(=O)=O)[N+](=O)[N-]c6ccc(C=Cc7ccc(cc7[S]([O-])(=O)=O)n8nc9cc(c%10ccccc%10c9n8)[S]([O-])(=O)=O)c(c6)[S]([O-])(=O)=O"}, {"compound_id": 2323797, "pref_name": "AZD-8418", "inchikey": "MCPBSUCAISQZQK-JTQLQIEISA-N", "inchi": "InChI=1S/C19H20ClN3O3/c1-10(11-4-5-11)23-9-13-6-12(7-14(20)17(13)19(23)25)16-8-15(21-26-16)18(24)22(2)3/h6-8,10-11H,4-5,9H2,1-3H3/t10-/m0/s1", "smiles": "C[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C1=O"}, {"compound_id": 3226367, "pref_name": "ETHANESULFONIC ACID, 2-[[2-HYDROXY-1,1-BIS(HYDROXYMETHYL)ETHYL]AMINO]-", "inchikey": "JOCBASBOOFNAJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)", "smiles": "OCC(CO)(CO)NCCS(=O)(=O)O"}, {"compound_id": 3208743, "pref_name": "OCTADECYL DODECANOATE", "inchikey": "TZXYSEYEGNHPQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-32-30(31)28-26-24-22-20-12-10-8-6-4-2/h3-29H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC"}, {"compound_id": 3216748, "pref_name": "NAPHTHALIC ACID", "inchikey": "HRRDCWDFRIJIQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H,(H,13,14)(H,15,16)", "smiles": "[O-]C(=O)c1cccc2cccc(C(=O)[O-])c12"}, {"compound_id": 3244518, "pref_name": "CEFETRIZOLE", "inchikey": "UQWYUAURRDNBKR-BXUZGUMPSA-N", "inchi": "InChI=1S/C16H15N5O4S3/c22-10(4-9-2-1-3-26-9)19-11-13(23)21-12(15(24)25)8(5-27-14(11)21)6-28-16-17-7-18-20-16/h1-3,7,11,14H,4-6H2,(H,19,22)(H,24,25)(H,17,18,20)/t11-,14-/m1/s1", "smiles": "c1cc(sc1)CC(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSc4[nH]ncn4)C(=O)O"}, {"compound_id": 3449454, "pref_name": "3,4-DI-(2-(TRIFLUOROMETHYL)PHENYL)FUROXAN", "inchikey": "YWEVDSYEVBZHFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8F6N2O2/c17-15(18,19)11-7-3-1-5-9(11)13-14(24(25)26-23-13)10-6-2-4-8-12(10)16(20,21)22/h1-8H", "smiles": "[O-][n+]1onc(c2ccccc2C(F)(F)F)c1c3ccccc3C(F)(F)F"}, {"compound_id": 3195721, "pref_name": "ETHYL N-METHYL-N-(1-OXODODECYL)AMINOACETATE", "inchikey": "SYMLPHXUMNTFCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H33NO3/c1-4-6-7-8-9-10-11-12-13-14-16(19)18(3)15-17(20)21-5-2/h4-15H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)N(C)CC(=O)OCC"}, {"compound_id": 3445897, "pref_name": "(E)-1-(2,4-DIHYDROXYPHENYL)-3-(2-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "PZNSXDODRVGONW-VMPITWQZSA-N", "inchi": "InChI=1S/C15H11NO5/c17-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)16(20)21/h1-9,17,19H/b8-5+", "smiles": "Oc1ccc(C(=O)\\C=C\\c2ccccc2[N+](=O)[O-])c(O)c1"}, {"compound_id": 3212354, "pref_name": "DODECANOIC ACID, ETHENYL ESTER", "inchikey": "GLVVKKSPKXTQRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h4H,2-3,5-13H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OC=C"}, {"compound_id": 3261631, "pref_name": "2-OCTANONE, OXIME", "inchikey": "GZRPVYSKBVDCBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c1-3-4-5-6-7-8(2)9-10/h10H,3-7H2,1-2H3/b9-8+", "smiles": "CCCCCC/C(=N/O)/C"}, {"compound_id": 3241160, "pref_name": "PROMACYL", "inchikey": "GGRLUNQHANDPSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO3/c1-5-6-14(18)10-17-16(19)20-15-8-12(4)7-13(9-15)11(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)", "smiles": "CCCC(=O)CNC(=O)OC1=CC(C)=CC(=C1)C(C)C"}, {"compound_id": 3251800, "pref_name": "2,3-DIBROMOPROPYL ACRYLATE", "inchikey": "MUKJDVAYJDKPAG-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H8Br2O2/c1-2-6(9)10-4-5(8)3-7/h2,5H,1,3-4H2/t5-/m1/s1", "smiles": "BrCC(Br)COC(=O)C=C"}, {"compound_id": 3213675, "pref_name": "1-PENTENE, 5-ISOTHIOCYANATO-", "inchikey": "DBISBKDNOKIADM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2", "smiles": "C=CCCCN=C=S"}, {"compound_id": 3218733, "pref_name": "VALERENIC ACID", "inchikey": "FEBNTWHYQKGEIQ-SUKRRCERSA-N", "inchi": "InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1", "smiles": "C[C@@H]1CC[C@@H](C=C(/C)C(O)=O)C2=C(C)CC[C@H]12"}, {"compound_id": 3211804, "pref_name": "2-QUINOLINAMINE", "inchikey": "GCMNJUJAKQGROZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)", "smiles": "Nc1nc2c(cccc2)cc1"}, {"compound_id": 3223227, "pref_name": "2-METHYL-3-BUTENENITRILE", "inchikey": "WBAXCOMEMKANRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N/c1-3-5(2)4-6/h3,5H,1H2,2H3", "smiles": "CC(C=C)C#N"}, {"compound_id": 3435269, "pref_name": "5-METHYL-3-(O-TOLYLDISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "MFXHCGDBIQXRND-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3S2/c1-7-5-3-4-6-9(7)14-15-10-11-8(2)12-13-10/h3-6H,1-2H3,(H,11,12,13)", "smiles": "Cc1ccccc1SSc2n[nH]c(C)n2"}, {"compound_id": 3433492, "pref_name": "(E)-ETHYL 2-CYANO-3-((DIETHOXYPHOSPHORYL)(2-FLUOROPHENYL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "GCGTVQWIDMTTLS-SAPNQHFASA-N", "inchi": "InChI=1S/C18H24FN2O5PS/c1-5-24-18(22)14(12-20)17(28-4)21-16(13-10-8-9-11-15(13)19)27(23,25-6-2)26-7-3/h8-11,16,21H,5-7H2,1-4H3/b17-14+", "smiles": "CCOC(=O)\\C(=C(/NC(c1ccccc1F)P(=O)(OCC)OCC)\\SC)\\C#N"}, {"compound_id": 3253979, "pref_name": "1,3-BENZENEDIOL, 2,4-BIS[(2,4-DIMETHYLPHENYL)AZO]-", "inchikey": "WMIICSQDNIXFKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O2/c1-13-5-7-17(15(3)11-13)23-25-19-9-10-20(27)21(22(19)28)26-24-18-8-6-14(2)12-16(18)4/h5-12,23-24H,1-4H3/b25-19-,26-21+", "smiles": "Cc1cc(C)c(N/N=C2/C=CC(=O)/C(=NNc3c(C)cc(C)cc3)/C2=O)cc1"}, {"compound_id": 3220863, "pref_name": "1-(PHENYLAZO)-2-NAPHTHYLAMINE", "inchikey": "KLCDQSGLLRINHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3/c17-15-11-10-12-6-4-5-9-14(12)16(15)19-18-13-7-2-1-3-8-13/h1-11H,17H2/b19-18+", "smiles": "Nc1ccc2ccccc2c1N=Nc1ccccc1"}, {"compound_id": 3447619, "pref_name": "RAC-(3AS,5S,6AR)-5-PHENYLTETRAHYDROFURO[2,3-B]FURAN-2(6AH)-ONE", "inchikey": "UWOGDZZHLFZOGN-JBLDHEPKSA-N", "inchi": "InChI=1S/C12H12O3/c13-11-7-9-6-10(14-12(9)15-11)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/t9-,10-,12+/m0/s1", "smiles": "O=C1C[C@@H]2C[C@H](O[C@@H]2O1)c3ccccc3"}, {"compound_id": 3260324, "pref_name": "ETHYL METHYL(PHENYL)CARBAMATE", "inchikey": "QHGZFCAIXRVHID-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-3-13-10(12)11(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3", "smiles": "CCOC(=O)N(C)c1ccccc1"}, {"compound_id": 3429920, "pref_name": "N-(6-CHLORO-BENZOTHIAZOL-2-YL)-4-(3-ETHYL-THIOUREIDO)-BENZENESULFONAMIDE ", "inchikey": "WUFKUXCHIBZWJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN4O2S3/c1-2-18-15(24)19-11-4-6-12(7-5-11)26(22,23)21-16-20-13-8-3-10(17)9-14(13)25-16/h3-9H,2H2,1H3,(H,20,21)(H2,18,19,24)", "smiles": "CCNC(=S)Nc1ccc(cc1)S(=O)(=O)Nc2nc3ccc(Cl)cc3s2"}, {"compound_id": 3453901, "pref_name": "1-(4-METHYLBENZYL)-2-PHENYL-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "VWKJOSBFHFROLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c1-14-7-9-15(10-8-14)13-19-12-11-18-17(19)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3", "smiles": "Cc1ccc(CN2CCN=C2c3ccccc3)cc1"}, {"compound_id": 3451226, "pref_name": "1-[3-METHYL-2-(3-NITROPHENYLDIAZENYL)-2H-AZIREN-2-YL]ETHANONE", "inchikey": "VBMBWTGDRXAKGT-BUHFOSPRSA-N", "inchi": "InChI=1S/C11H10N4O3/c1-7-11(12-7,8(2)16)14-13-9-4-3-5-10(6-9)15(17)18/h3-6H,1-2H3/b14-13+", "smiles": "CC(=O)C1(N=Nc2cccc(c2)[N+](=O)[O-])N=C1C"}, {"compound_id": 3217269, "pref_name": "(NEODECANOATO-O)PHENYLMERCURY", "inchikey": "VAQXYTXEFDFLIS-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H20O2.C6H5.Hg/c1-10(2,3)8-6-4-5-7-9(11)12;1-2-4-6-5-3-1;/h4-8H2,1-3H3,(H,11,12);1-5H;/q;;+1/p-1", "smiles": "CC(C)(C)CCCCCC(=O)O[Hg]C1=CC=CC=C1"}, {"compound_id": 3199988, "pref_name": "4-(3-METHOXYPHENYL)-1-METHYLPIPERIDINE-4-CARBONITRILE", "inchikey": "COYLNHITVXBZPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O/c1-16-8-6-14(11-15,7-9-16)12-4-3-5-13(10-12)17-2/h3-5,10H,6-9H2,1-2H3", "smiles": "COc1cc(ccc1)C1(CCN(C)CC1)C#N"}, {"compound_id": 3451761, "pref_name": "ETHYL 2-(3-BENZAMIDO-2-OXO-4-STYRYLAZETIDIN-1-YL)-3-PHENYLPROPANOATE", "inchikey": "INZLXJCIZLHOST-VHEBQXMUSA-N", "inchi": "InChI=1S/C29H28N2O4/c1-2-35-29(34)25(20-22-14-8-4-9-15-22)31-24(19-18-21-12-6-3-7-13-21)26(28(31)33)30-27(32)23-16-10-5-11-17-23/h3-19,24-26H,2,20H2,1H3,(H,30,32)/b19-18+", "smiles": "CCOC(=O)C(Cc1ccccc1)N2C(\\C=C\\c3ccccc3)C(NC(=O)c4ccccc4)C2=O"}, {"compound_id": 3258970, "pref_name": "PIPERIDINE, 4-PROPYL-", "inchikey": "RQGBFVLTFYRYKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N/c1-2-3-8-4-6-9-7-5-8/h8-9H,2-7H2,1H3", "smiles": "CCCC1CCNCC1"}, {"compound_id": 3253590, "pref_name": "5-IODO-1H-INDOLE-2,3-DIONE", "inchikey": "OEUGDMOJQQLVAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4INO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)", "smiles": "Ic1cc2c(NC(=O)C2=O)cc1"}, {"compound_id": 2324587, "pref_name": "DANUGLIPRON", "inchikey": "HYBAKUMPISVZQP-DEOSSOPVSA-N", "inchi": "InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1", "smiles": "N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1"}, {"compound_id": 3200640, "pref_name": "ETHYL 4-METHOXYPHENYLACETATE", "inchikey": "DOCCDOCIYYDLGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-3-14-11(12)8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3", "smiles": "CCOC(=O)Cc1ccc(OC)cc1"}, {"compound_id": 3445837, "pref_name": "1-(NAPHTHA[1,2-D]THIAZOL-2-YL)-3-(4-NITROPHENYL)THIOUREA", "inchikey": "PZLSJZLSXRBHII-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4O2S2/c23-22(24)13-8-6-12(7-9-13)19-17(25)21-18-20-16-14-4-2-1-3-11(14)5-10-15(16)26-18/h1-10H,(H2,19,20,21,25)", "smiles": "[O-][N+](=O)c1ccc(NC(=S)Nc2nc3c(ccc4ccccc34)s2)cc1"}, {"compound_id": 3257728, "pref_name": "LAGATIDE", "inchikey": "WNDMGDURKQLJNM-DHCXFDNTSA-N", "inchi": "InChI=1S/C33H58N10O9/c1-17(2)25(41-28(47)20-10-7-15-37-20)31(50)42-26(19(4)44)32(51)40-22(9-5-6-14-34)33(52)43-16-8-11-23(43)30(49)39-21(12-13-24(35)45)29(48)38-18(3)27(36)46/h17-23,25-26,37,44H,5-16,34H2,1-4H3,(H2,35,45)(H2,36,46)(H,38,48)(H,39,49)(H,40,51)(H,41,47)(H,42,50)/t18-,19-,20+,21+,22+,23+,25+,26+/m1/s1", "smiles": "CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(N)=O"}, {"compound_id": 3238618, "pref_name": "BUTAN-1-(2H)OL", "inchikey": "LRHPLDYGYMQRHN-UICOGKGYSA-N", "inchi": "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i5D", "smiles": "[2H]OCCCC"}, {"compound_id": 3232632, "pref_name": "2,2-DIMETHYL-3-PENTANOL", "inchikey": "HMSVXZJWPVIVIV-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H16O/c1-5-6(8)7(2,3)4/h6,8H,5H2,1-4H3/t6-/m1/s1", "smiles": "CCC(O)C(C)(C)C"}, {"compound_id": 3206836, "pref_name": "5-(1-ETHOXYETHOXY)PENT-1-YNE", "inchikey": "NLFPIKUDKBJDMY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-4-6-7-8-11-9(3)10-5-2/h1,9H,5-8H2,2-3H3", "smiles": "C#CCCCOC(OCC)C"}, {"compound_id": 3256723, "pref_name": "ALUMINIUM TRIOLEATE", "inchikey": "IKCOOALACZVGLI-GNOQXXQHSA-K", "inchi": "InChI=1/3C18H34O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3", "smiles": "[Al+3].CCCCCCCCC=C/CCCCCCCC(=O)[O-].CCCCCCCCC=C/CCCCCCCC(=O)[O-].CCCCCCCCC=C/CCCCCCCC(=O)[O-]"}, {"compound_id": 3199707, "pref_name": "DIETHYL 2-VINYLCYCLOPROPANE-1,1-DICARBOXYLATE", "inchikey": "UOQTXZICFVMERR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O4/c1-4-8-7-11(8,9(12)14-5-2)10(13)15-6-3/h4,8H,1,5-7H2,2-3H3", "smiles": "O=C(OCC)C1(C(=O)OCC)CC1C=C"}, {"compound_id": 3444390, "pref_name": "1,4-BIS(4-HYDROXY-3-METHOXYPHENYL)-2,3-DIMETHYLBUT-2-ENE-1,4-DIONE", "inchikey": "ZTNYRNGTBAGYIZ-QXMHVHEDSA-N", "inchi": "InChI=1S/C20H20O6/c1-11(19(23)13-5-7-15(21)17(9-13)25-3)12(2)20(24)14-6-8-16(22)18(10-14)26-4/h5-10,21-22H,1-4H3/b12-11-", "smiles": 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"inchikey": "CARNFEUGBMWTON-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-5-9-7-8-10-6-4-2/h3-4H,1-2,5-8H2", "smiles": "C=CCOCCOCC=C"}, {"compound_id": 3439583, "pref_name": "3-(3-(FURAN-2-YL)ACRYLOYL)-4-HYDROXY-2H-CHROMEN-2-ONE", "inchikey": "IXEQLIKVEUBGKR-BQYQJAHWSA-N", "inchi": "InChI=1S/C16H10O5/c17-12(8-7-10-4-3-9-20-10)14-15(18)11-5-1-2-6-13(11)21-16(14)19/h1-9,18H/b8-7+", "smiles": "OC1=C(C(=O)\\C=C\\c2occc2)C(=O)Oc3ccccc13"}, {"compound_id": 3228276, "pref_name": "OXIRANE-2,3-DIMETHANOL", "inchikey": "PENWRXZLRDTNBI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8O3/c5-1-3-4(2-6)7-3/h3-6H,1-2H2", "smiles": "OCC1OC1CO"}, {"compound_id": 3460388, "pref_name": "5-[3-(3,4-DIMETHOXY-PHENYL)-ACRYLOYL]-2-THIOXO-DIHYDROPYRIMIDINE-4,6-DIONE", "inchikey": "PYOFLFMVKCNFQG-HWKANZROSA-N", "inchi": "InChI=1S/C15H14N2O5S/c1-21-10-6-4-8(7-11(10)22-2)3-5-9(18)12-13(19)16-15(23)17-14(12)20/h3-7,12H,1-2H3,(H2,16,17,19,20,23)/b5-3+", "smiles": "COc1ccc(\\C=C\\C(=O)C2C(=O)NC(=S)NC2=O)cc1OC"}, {"compound_id": 3195567, "pref_name": "5,6-BENZOFLAVONE", "inchikey": "OUGIDAPQYNCXRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H", "smiles": "O=c1cc(oc2ccc3ccccc3c12)c1ccccc1"}, {"compound_id": 3243087, "pref_name": "2-CHLORO-4'-FLUOROPROPIOPHENONE", "inchikey": "AGQLOTJUTCKLOE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8ClFO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3", "smiles": "O=C(C1=CC=C(F)C=C1)C(Cl)C"}, {"compound_id": 3216964, "pref_name": "N-METHYL-N-(TRIMETHYLSILYL)ACETAMIDE", "inchikey": "QHUOBLDKFGCVCG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15NOSi/c1-6(8)7(2)9(3,4)5/h1-5H3", "smiles": "O=C(N(C)[Si](C)(C)C)C"}, {"compound_id": 3251966, "pref_name": "2-NAPHTHALENOL, 1-[(2-HYDROXY-3,5-DINITROPHENYL)AZO]-", "inchikey": "XBGVXOHUFRWVIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N4O6/c21-14-6-5-9-3-1-2-4-11(9)15(14)18-17-12-7-10(19(23)24)8-13(16(12)22)20(25)26/h1-8,17,22H/b18-15-", "smiles": "Oc1c(N/N=C/2C(=O)C=Cc3ccccc23)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3252118, "pref_name": "2-HYDROXYPROPYL RICINOLEATE", "inchikey": "JZSMZIOJUHECHW-GTJZZHROSA-N", "inchi": "InChI=1/C21H40O4/c1-3-4-5-12-15-20(23)16-13-10-8-6-7-9-11-14-17-21(24)25-18-19(2)22/h10,13,19-20,22-23H,3-9,11-12,14-18H2,1-2H3", "smiles": "CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)OCC(C)O"}, {"compound_id": 3228723, "pref_name": "DIISOBUTYLCARBAMOYL CHLORIDE", "inchikey": "FPXIFEJHRVQGOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18ClNO/c1-7(2)5-11(9(10)12)6-8(3)4/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)CN(CC(C)C)C(=O)Cl"}, {"compound_id": 3433773, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2,6-DIMETHOXYPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)THIAZOLE", "inchikey": "ARFMNCNRLBIZDK-SMOVNBQISA-N", "inchi": "InChI=1S/C16H17ClN6O4S/c1-26-11-4-3-5-12(27-2)13(11)20-21-15(23(24)25)14-18-6-7-22(14)9-10-8-19-16(17)28-10/h3-5,8,18H,6-7,9H2,1-2H3/b15-14+,21-20+", "smiles": "COc1cccc(OC)c1N=N\\C(=C/2\\NCCN2Cc3cnc(Cl)s3)\\[N+](=O)[O-]"}, {"compound_id": 3228386, "pref_name": "DISODIUM 1-[[4-[[(6-METHOXYPYRIDAZIN-3-YL)AMINO]SULPHONYL]PHENYL]AMINO]-3-PHENYLPROPANE-1,3-DISULPHONATE", "inchikey": "LOYSPXFLDAFBJN-UHFFFAOYSA-L", "inchi": "InChI=1/C20H22N4O9S3.2Na/c1-33-19-12-11-18(22-23-19)24-34(25,26)16-9-7-15(8-10-16)21-20(36(30,31)32)13-17(35(27,28)29)14-5-3-2-4-6-14;;/h2-12,17,20-21H,13H2,1H3,(H,22,24)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C(NC1=CC=C(C=C1)S(=O)(=O)NC2=NN=C(OC)C=C2)CC(C=3C=CC=CC3)S(=O)(=O)[O-]"}, {"compound_id": 3435720, "pref_name": "1-[1-(2,5-DIHYDROXYPHENYL)-3-(4-METHOXYPHENYL)ALLYLIDENE]-4-(4-FLUOROPHENYL)SEMICARBAZIDE", "inchikey": "LOOBSSOVAAIIAZ-CJOQMGBKSA-N", "inchi": "InChI=1S/C23H20FN3O4/c1-31-19-10-2-15(3-11-19)4-12-21(20-14-18(28)9-13-22(20)29)26-27-23(30)25-17-7-5-16(24)6-8-17/h2-14,28-29H,1H3,(H2,25,27,30)/b12-4+,26-21+", "smiles": "COc1ccc(\\C=C\\C(=N/NC(=O)Nc2ccc(F)cc2)\\c3cc(O)ccc3O)cc1"}, {"compound_id": 3433091, "pref_name": "5-METHOXY-2-METHYL-3-(OCTYLAMINO)NAPHTHALENE-1,4-DIONE", "inchikey": "QMRSSIJJAWVNPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO3/c1-4-5-6-7-8-9-13-21-18-14(2)19(22)15-11-10-12-16(24-3)17(15)20(18)23/h10-12,21H,4-9,13H2,1-3H3", "smiles": "CCCCCCCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O"}, {"compound_id": 3214028, "pref_name": "TETRAHYDRO-5-METHYLFURAN-2-METHANOL", "inchikey": "PCZHHBOJPSQUNS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-5-2-3-6(4-7)8-5/h5-7H,2-4H2,1H3", "smiles": "OCC1OC(C)CC1"}, {"compound_id": 3436370, "pref_name": "2',3'-DIHYDROKARANJIN", "inchikey": "XOOFTFGLSPDJGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3", "smiles": "COC1=C(Oc2c3CCOc3ccc2C1=O)c4ccccc4"}, {"compound_id": 3241847, "pref_name": "ETHYNERONE", "inchikey": "KEOBKPHJNAILCW-YSFGRKDWSA-N", "inchi": "InChI=1S/C20H23ClO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-9H2,1H3/t17?,18?,19?,20-/m1/s1", "smiles": "CC12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C#CCl"}, {"compound_id": 2322299, "pref_name": "JNJ-27548547", "inchikey": "LIHIIWJRSSLKKX-YCTALCSSSA-N", "inchi": "InChI=1S/C62H98N4O11S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-52(67)74-43-48(77-53(68)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)45-78-79-49-39-37-47(38-40-49)42-76-61(72)66-51-41-65-56-54(58(70)55(63)46(3)57(56)69)50(44-75-60(64)71)62(65,73-4)59(51)66/h37-40,48,50-51,59H,5-36,41-45,63H2,1-4H3,(H2,64,71)/t48?,50-,51+,59+,62-,66?/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(CSSc1ccc(COC(=O)N2[C@H]3[C@@H]2CN2C4=C(C(=O)C(N)=C(C)C4=O)[C@@H](COC(N)=O)[C@@]32OC)cc1)OC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3240298, "pref_name": "METHYL 5-METHYLFURFURYL SULPHIDE", "inchikey": "WFHOSUSADRVYLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10OS/c1-6-3-4-7(8-6)5-9-2/h3-4H,5H2,1-2H3", "smiles": "CC1=CC=C(O1)CSC"}, {"compound_id": 3211145, "pref_name": "BUTOCARBOXIM", "inchikey": "SFNPDDSJBGRXLW-UITAMQMPSA-N", "inchi": "InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-", "smiles": "CNC(=O)ON=C(C)C(C)SC"}, {"compound_id": 3452062, "pref_name": "2-AMINO-7-METHYL-4-(5-METHYLTHIOPHEN-2-YL)-5-OXO-4H,5H-PYRANO[4, 3-B]PYRAN-3-CARBONITRILE", "inchikey": "HWWLJKDYASWXLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3S/c1-7-5-10-13(15(18)19-7)12(9(6-16)14(17)20-10)11-4-3-8(2)21-11/h3-5,12H,17H2,1-2H3", "smiles": "CC1=CC2=C(C(C(=C(N)O2)C#N)c3ccc(C)s3)C(=O)O1"}, {"compound_id": 3244119, "pref_name": "2-(DIMETHYLAMINO)-2-(HYDROXYMETHYL)PROPANE-1,3-DIOL", "inchikey": "FGLZHYIVVZTBQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO3/c1-7(2)6(3-8,4-9)5-10/h8-10H,3-5H2,1-2H3", "smiles": "CN(C)C(CO)(CO)CO"}, {"compound_id": 3211667, "pref_name": "1-[BIS(2-HYDROXYETHYL)AMINO]-3-(OCTYLOXY)PROPAN-2-OL", "inchikey": "JORAAGBFBOAQTI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H33NO4/c1-2-3-4-5-6-7-12-20-14-15(19)13-16(8-10-17)9-11-18/h15,17-19H,2-14H2,1H3", "smiles": "OCCN(CCO)CC(O)COCCCCCCCC"}, {"compound_id": 3437260, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3,5-DIMETHYL-4-(2''-METHYLPHENYLAZO)PYRAZOLE", "inchikey": "HBDWBSYXSVULGN-QURGRASLSA-N", "inchi": "InChI=1S/C18H14ClN5OS/c1-10-5-3-4-6-13(10)21-22-16-11(2)23-24(17(16)25)18-20-14-8-7-12(19)9-15(14)26-18/h3-9,25H,1-2H3/b22-21+", "smiles": "Cc1ccccc1N=Nc2c(C)nn(c2O)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3205887, "pref_name": "6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA(B)PYRIDINE", "inchikey": "CULUYAUTCSKQNM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N/c1-2-5-9-6-4-8-11-10(9)7-3-1/h4,6,8H,1-3,5,7H2", "smiles": "N=1C=CC=C2C1CCCCC2"}, {"compound_id": 3430688, "pref_name": "6-(2-(HYDROXYIMINO)-2-(4-METHOXYPHENYL)ETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "JIDXWDQCTGUPSK-DAFNUICNSA-N", "inchi": "InChI=1S/C24H19NO5/c1-28-18-9-7-16(8-10-18)21(25-27)15-29-19-11-12-23-20(13-19)22(26)14-24(30-23)17-5-3-2-4-6-17/h2-14,27H,15H2,1H3/b25-21-", "smiles": "COc1ccc(cc1)\\C(=N/O)\\COc2ccc3OC(=CC(=O)c3c2)c4ccccc4"}, {"compound_id": 3236821, "pref_name": "4-AMINO-3-CHLOROPHENOL", "inchikey": "PNLPXABQLXSICH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2", "smiles": "Nc1ccc(O)cc1Cl"}, {"compound_id": 3239095, "pref_name": "S-(1E)-1-PROPEN-1-YL 2-PROPENE-1-SULFINOTHIOATE", "inchikey": "UALJWNWDDJRJTL-HWKANZRONA-N", "inchi": "InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-5H,2,6H2,1H3/b5-3+", "smiles": "C/C=C/SS(=O)CC=C"}, {"compound_id": 3195543, "pref_name": "3,6-DICHLORO-9-(2-SULPHONATOPHENYL)XANTHYLIUM", "inchikey": "IMJDRXFXXHAZNX-UHFFFAOYSA-M", "inchi": "InChI=1/C19H10Cl2O4S/c20-11-5-7-13-16(9-11)25-17-10-12(21)6-8-14(17)19(13)15-3-1-2-4-18(15)26(22,23)24/h1-10H", "smiles": "O=S(=O)([O-])C=1C=CC=CC1C=2C=3C=CC(Cl)=CC3[O+]=C4C=C(Cl)C=CC42"}, {"compound_id": 3222014, "pref_name": "POLY(ACRYLONITRILE-CO-BUTADIENE-CO-METHYL METHACRYLATE-CO-STYRENE)", "inchikey": "CJHVOGFYMKIUAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-7-4-3-5-8(2)9(7)6-10/h3-4,6-9H,5H2,1-2H3", "smiles": "CC1CC=CC(C)C1C=O"}, {"compound_id": 3450177, "pref_name": "CALYCIN", "inchikey": "CGRCGRBHNKRILW-JQIJEIRASA-N", "inchi": "InChI=1S/C18H10O5/c19-15-13(10-6-2-1-3-7-10)17(20)23-16(15)14-11-8-4-5-9-12(11)22-18(14)21/h1-9,19H/b16-14+", "smiles": "OC1=C(C(=O)O/C/1=C\\2/C(=O)Oc3ccccc23)c4ccccc4"}, {"compound_id": 3457076, "pref_name": "7-(CYCLOPENTYLOXY)-6-METHOXY-2,2,5-TRIMETHYL-2H-CHROMENE", "inchikey": "OZFNASMNVLDJPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O3/c1-12-14-9-10-18(2,3)21-15(14)11-16(17(12)19-4)20-13-7-5-6-8-13/h9-11,13H,5-8H2,1-4H3", "smiles": "COc1c(C)c2C=CC(C)(C)Oc2cc1OC3CCCC3"}, {"compound_id": 3259908, "pref_name": "1-BENZYL-4-(ETHYLAMINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "LPPPBYXGXSHYQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3O/c1-2-17-15(14(16)19)8-10-18(11-9-15)12-13-6-4-3-5-7-13/h3-7,17H,2,8-12H2,1H3,(H2,16,19)", "smiles": "CCNC1(CCN(Cc2ccccc2)CC1)C(=O)N"}, {"compound_id": 3230448, "pref_name": "CROTONOSIDE", "inchikey": "MIKUYHXYGGJMLM-UUOKFMHZSA-N", "inchi": "InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1", "smiles": "NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC(O)=N1"}, {"compound_id": 3440898, "pref_name": "2-(BENZYLAMINO)-7,7-DIMETHYL-7,8-DIHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "LXJUVIFHRCBCPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O/c1-17(2)8-14-13(15(21)9-17)11-19-16(20-14)18-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,18,19,20)", "smiles": "CC1(C)CC(=O)c2cnc(NCc3ccccc3)nc2C1"}, {"compound_id": 3428929, "pref_name": "N-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-N-ISOPROPYL-METHANESULFONAMIDE ", "inchikey": "GJTNHLFNVUXTQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H34N6O3S/c1-5-6-9-24-17-16-23(19-34(20(2)3)38(4,36)37)28(35)33(24)18-21-12-14-22(15-13-21)25-10-7-8-11-26(25)27-29-31-32-30-27/h7-8,10-17,20H,5-6,9,18-19H2,1-4H3,(H,29,30,31,32)", "smiles": "CCCCC1=CC=C(CN(C(C)C)S(=O)(=O)C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3438245, "pref_name": "3-(3-NITROPHENYL)-1-(1H-PYRROL-2-YL)-PROPENONE ", "inchikey": "RREFXHVMOWTEIH-VOTSOKGWSA-N", "inchi": "InChI=1S/C13H10N2O3/c16-13(12-5-2-8-14-12)7-6-10-3-1-4-11(9-10)15(17)18/h1-9,14H/b7-6+", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\C(=O)c2ccc[nH]2)c1"}, {"compound_id": 3206905, "pref_name": "1,1,1,3,3,5,5-HEPTAMETHYLTRISILOXANE", "inchikey": "MWYMHZINPCTWSB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H22O2Si3/c1-10(2)8-12(6,7)9-11(3,4)5/h10H,1-7H3", "smiles": "O([SiH](C)C)[Si](O[Si](C)(C)C)(C)C"}, {"compound_id": 3210099, "pref_name": "1-PROPANAMINE, 3-(1-METHYLETHOXY)-", "inchikey": "VHYUNSUGCNKWSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO/c1-6(2)8-5-3-4-7/h6H,3-5,7H2,1-2H3", "smiles": "CC(C)OCCCN"}, {"compound_id": 3226365, "pref_name": "SODIUM 3-[(5,8-DICHLORO-1-HYDROXY-2-NAPHTHYL)AZO]-2-HYDROXY-5-NITROBENZENESULPHONATE", "inchikey": "RUNOSWUCOGFPTH-UHFFFAOYSA-M", "inchi": "InChI=1/C16H9Cl2N3O7S.Na/c17-9-2-3-10(18)14-8(9)1-4-11(16(14)23)19-20-12-5-7(21(24)25)6-13(15(12)22)29(26,27)28;/h1-6,22-23H,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC(N=NC=2C=CC=3C(Cl)=CC=C(Cl)C3C2O)=C(O)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3458656, "pref_name": "4-BROMO-1,3-DIHYDROXY-2-METHYLANTHRAQUINONE", "inchikey": "OBTYCAUDHWGILX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrO4/c1-6-12(17)10-9(11(16)13(6)18)14(19)7-4-2-3-5-8(7)15(10)20/h2-5,17-18H,1H3", "smiles": "Cc1c(O)c(Br)c2C(=O)c3ccccc3C(=O)c2c1O"}, {"compound_id": 3230177, "pref_name": "BENZAMIDE, 4-BROMO-3,5-DIHYDROXY-", "inchikey": "GCNIEGHLVCGBRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO3/c8-6-4(10)1-3(7(9)12)2-5(6)11/h1-2,10-11H,(H2,9,12)", "smiles": "NC(=O)c1cc(O)c(Br)c(O)c1"}, {"compound_id": 3197032, "pref_name": "LEMIDOSUL", "inchikey": "SENZQDBEHBQBNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO3S/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)17(4,15)16/h5-6,14H,7,13H2,1-4H3", "smiles": "CC(C)(C)c1cc(CN)c(O)c(c1)[S](C)(=O)=O"}, {"compound_id": 3193536, "pref_name": "2-PROPENOIC ACID, 4-[METHYL[(UNDECAFLUOROPENTYL)SULFONYL]AMINO]BUTYL ESTER", "inchikey": "IGHHYZVIDWXKMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14F11NO4S/c1-3-8(26)29-7-5-4-6-25(2)30(27,28)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h3H,1,4-7H2,2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCOC(=O)C=C"}, {"compound_id": 3215551, "pref_name": "D-GLUCITOL, PROPOXYLATED", "inchikey": "OJZGCEDLMNSDNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O12/c25-7-1-13-31-19-21(33-15-3-9-27)23(35-17-5-11-29)24(36-18-6-12-30)22(34-16-4-10-28)20-32-14-2-8-26/h21-30H,1-20H2", "smiles": "OCCCOCC(OCCCO)C(OCCCO)C(OCCCO)C(COCCCO)OCCCO"}, {"compound_id": 3242357, "pref_name": "PYRIDINE-2,6-DICARBOXYLIC ACID 1-OXIDE", "inchikey": "JWCYHGVYVDMHQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO5/c9-6(10)4-2-1-3-5(7(11)12)8(4)13/h1-3H,(H,9,10)(H,11,12)", "smiles": "OC(=O)c1cccc(C(=O)O)[n+]1[O-]"}, {"compound_id": 3225916, "pref_name": "4-TERT-BUTYLCYCLOHEXYLAMINE", "inchikey": "BGNLXETYTAAURD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9H,4-7,11H2,1-3H3/t8-,9-", "smiles": "CC(C)(C)C1CCC(N)CC1"}, {"compound_id": 3428767, "pref_name": "2-(3-HYDROXY-4-(1H-1,2,4-TRIAZOL-1-YL)BUTOXY)MALONIC ACID", "inchikey": "OGVNPNCVGGVWTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O6/c13-6(3-12-5-10-4-11-12)1-2-18-7(8(14)15)9(16)17/h4-7,13H,1-3H2,(H,14,15)(H,16,17)", "smiles": "OC(CCOC(C(=O)O)C(=O)O)Cn1cncn1"}, {"compound_id": 3434646, "pref_name": "(13AR,14S)-14-(BUTYLAMINO)-3,6,7-TRIMETHOXY-12,13,13A,14-TETRAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-11(9H)-ONE", "inchikey": "AOQHSNORNSQRRV-AJTFRIOCSA-N", "inchi": "InChI=1S/C27H32N2O4/c1-5-6-11-28-27-22-9-10-25(30)29(22)15-21-20-14-24(33-4)23(32-3)13-19(20)18-12-16(31-2)7-8-17(18)26(21)27/h7-8,12-14,22,27-28H,5-6,9-11,15H2,1-4H3/t22-,27-/m1/s1", "smiles": "CCCCN[C@@H]1[C@H]2CCC(=O)N2Cc3c1c4ccc(OC)cc4c5cc(OC)c(OC)cc35"}, {"compound_id": 3198121, "pref_name": "1-DECANOL, 10-CHLORO-", "inchikey": "OTUSESJECXGMIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21ClO/c11-9-7-5-3-1-2-4-6-8-10-12/h12H,1-10H2", "smiles": "OCCCCCCCCCCCl"}, {"compound_id": 3449910, "pref_name": "RAC-(E)-2-(2-((1-(4-ETHYLPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "YPIKIMCJDGMFOJ-HZHRSRAPSA-N", "inchi": "InChI=1S/C21H26N2O3/c1-5-16-10-12-17(13-11-16)15(2)23-26-14-18-8-6-7-9-19(18)20(25-4)21(24)22-3/h6-13,20H,5,14H2,1-4H3,(H,22,24)/b23-15+", "smiles": "CCc1ccc(cc1)\\C(=N\\OCc2ccccc2C(OC)C(=O)NC)\\C"}, {"compound_id": 3233569, "pref_name": "N,N'-(2,5-DICHLORO-1,4-PHENYLENE)BIS[4-[(2,5-DICHLOROPHENYL)AZO]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE]", "inchikey": "BNOJIFCMRRONPS-UHFFFAOYSA-N", "inchi": "InChI=1/C40H22Cl6N6O4/c41-21-9-11-27(43)33(15-21)49-51-35-23-7-3-1-5-19(23)13-25(37(35)53)39(55)47-31-17-30(46)32(18-29(31)45)48-40(56)26-14-20-6-2-4-8-24(20)36(38(26)54)52-50-34-16-22(42)10-12-28(34)44/h1-18,53-54H,(H,47,55)(H,48,56)", "smiles": "O=C(NC1=CC(Cl)=C(C=C1Cl)NC(=O)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4Cl)=C2O)C5=CC=6C=CC=CC6C(N=NC7=CC(Cl)=CC=C7Cl)=C5O"}, {"compound_id": 3193209, "pref_name": "BRONOPOL", "inchikey": "LVDKZNITIUWNER-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2", "smiles": "OCC(Br)(CO)[N+]([O-])=O"}, {"compound_id": 3194105, "pref_name": "N-(2-HYDROXY-1,1-DIMETHYLETHYL)CINNAMAMIDE", "inchikey": "HLNXBLMILSOABY-CMDGGOBGSA-N", "inchi": "InChI=1/C13H17NO2/c1-13(2,10-15)14-12(16)9-8-11-6-4-3-5-7-11/h3-9,15H,10H2,1-2H3,(H,14,16)", "smiles": "O=C(C=CC=1C=CC=CC1)NC(C)(C)CO"}, {"compound_id": 3446402, "pref_name": "ETHYL 2-(5-((1H-PYRROL-2-YL)METHYLENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "NRGMSKRGCWOUJJ-TWGQIWQCSA-N", "inchi": "InChI=1S/C12H12N2O4S/c1-2-18-10(15)7-14-11(16)9(19-12(14)17)6-8-4-3-5-13-8/h3-6,13H,2,7H2,1H3/b9-6-", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C/c2ccc[nH]2)\\C1=O"}, {"compound_id": 3444741, "pref_name": "3-(2,5-DIMETHOXYPHENYL)-1-(THIOPHEN-2-YL)PROP-2-EN-1-ONE", "inchikey": "BHIDTVASTJJROF-FNORWQNLSA-N", "inchi": "InChI=1S/C15H14O3S/c1-17-12-6-8-14(18-2)11(10-12)5-7-13(16)15-4-3-9-19-15/h3-10H,1-2H3/b7-5+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2cccs2)c1"}, {"compound_id": 2123127, "pref_name": "BACAMPICILLIN HYDROCHLORIDE", "inchikey": "IWVTXAGTHUECPN-ANBBSHPLSA-N", "inchi": "InChI=1S/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/t11?,13-,14-,15+,18-;/m1./s1", "smiles": "CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C.Cl"}, {"compound_id": 3430669, "pref_name": "4-(3-METHOXYPHENYL)-6-(3,4,5-TRIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "AVPXFDRIVZZEGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O4S/c1-23-14-7-5-6-12(8-14)15-11-16(22-20(27)21-15)13-9-17(24-2)19(26-4)18(10-13)25-3/h5-11,15H,1-4H3,(H2,21,22,27)", "smiles": "COc1cccc(c1)C2NC(=S)NC(=C2)c3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3458725, "pref_name": "1,4-DIPHENYLPIPERAZINE-2,5-DIONE", "inchikey": "UTTGGFFRHMKGRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2/c19-15-12-18(14-9-5-2-6-10-14)16(20)11-17(15)13-7-3-1-4-8-13/h1-10H,11-12H2", "smiles": "O=C1CN(C(=O)CN1c2ccccc2)c3ccccc3"}, {"compound_id": 3200025, "pref_name": "BUTYL 6-METHYLPYRIDINE-2-CARBOXYLATE", "inchikey": "JHBFXWFPYWWMKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-3-4-8-14-11(13)10-7-5-6-9(2)12-10/h5-7H,3-4,8H2,1-2H3", "smiles": "CCCCOC(=O)c1nc(C)ccc1"}, {"compound_id": 3442789, "pref_name": "4,5,6-TRIBROMO-7-O-{[4-(4-FLUOROPHENYL)PIPERAZIN-1-YL]-2-HYDROXYPROPYL}-2,3-DIHYDRO-2,2-DIMETHYLBENZOFURAN", "inchikey": "INBCERQEBWAXEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24Br3FN2O3/c1-22(2)11-15-17(23)18(24)19(25)21(20(15)31-22)30-12-16(29)28-9-7-27(8-10-28)14-5-3-13(26)4-6-14/h3-6,16,29H,7-12H2,1-2H3", "smiles": "CC1(C)Cc2c(Br)c(Br)c(Br)c(OCC(O)N3CCN(CC3)c4ccc(F)cc4)c2O1"}, {"compound_id": 3221946, "pref_name": "ANILAZINE", "inchikey": "IMHBYKMAHXWHRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)", "smiles": "Clc1ccccc1Nc1nc(Cl)nc(Cl)n1"}, {"compound_id": 3199951, "pref_name": "2-[2-(4-NONYLPHENOXY)ETHOXY]ETHANOL", "inchikey": "BLXVTZPGEOGTGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22-17-16-21-15-14-20/h10-13,20H,2-9,14-17H2,1H3", "smiles": "CCCCCCCCCc1ccc(OCCOCCO)cc1"}, {"compound_id": 3196631, "pref_name": "2,6-DIMETHYL-2,5,7-OCTATRIENE-1-OL ACETATE", "inchikey": "RNKUOBQYBVPNSU-BDLVGCLISA-N", "inchi": "InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3/b10-7-,11-8+", "smiles": "O=C(C)OCC(C)=CCC=C(C)C=C"}, {"compound_id": 3239469, "pref_name": "3-METHYL-2-PHENYLVALEROYL 1-METHYL-4-PIPERIDYL FUMARATE", "inchikey": "NSUBNYZSJGLUCC-ZHACJKMWSA-N", "inchi": "InChI=1/C22H29NO5/c1-4-16(2)21(17-8-6-5-7-9-17)22(26)28-20(25)11-10-19(24)27-18-12-14-23(3)15-13-18/h5-11,16,18,21H,4,12-15H2,1-3H3", "smiles": "O=C(OC(=O)C(C=1C=CC=CC1)C(C)CC)C=CC(=O)OC2CCN(C)CC2"}, {"compound_id": 3230261, "pref_name": "2-THIOSALICYLIC ACID", "inchikey": "NBOMNTLFRHMDEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)", "smiles": "OC(=O)c1ccccc1S"}, {"compound_id": 3208389, "pref_name": "DIETHYL METHANEPHOSPHONATE", "inchikey": "NYYLZXREFNYPKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13O3P/c1-4-7-9(3,6)8-5-2/h4-5H2,1-3H3", "smiles": "CCOP(=O)(C)OCC"}, {"compound_id": 3433264, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((2-METHOXYPYRIMIDIN-5-YL)METHYLAMINO)PENT-2-ENOATE", "inchikey": "YNKXCGAOHBNAHX-YPKPFQOOSA-N", "inchi": "InChI=1S/C16H22N4O4/c1-4-14(13(8-17)15(21)24-7-6-23-5-2)18-9-12-10-19-16(22-3)20-11-12/h10-11,18H,4-7,9H2,1-3H3/b14-13-", "smiles": "CCOCCOC(=O)\\C(=C(\\CC)/NCc1cnc(OC)nc1)\\C#N"}, {"compound_id": 3239152, "pref_name": "SILANDRONE", "inchikey": "HNZDTAXZHUDITM-WLNPFYQQSA-N", "inchi": "InChI=1/C22H36O2Si/c1-21-12-10-16(23)14-15(21)6-7-17-18-8-9-20(24-25(3,4)5)22(18,2)13-11-19(17)21/h14,17-20H,6-13H2,1-5H3", "smiles": "O=C1C=C2CCC3C(CCC4(C)C(O[Si](C)(C)C)CCC34)C2(C)CC1"}, {"compound_id": 3253763, "pref_name": "1,5-BIS(HYDROXYMETHYL)BIGUANIDE MONOHYDROCHLORIDE", "inchikey": "MNTGULWOSINLPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N5O2/c5-3(7-1-10)9-4(6)8-2-11/h10-11H,1-2H2,(H5,5,6,7,8,9)", "smiles": "[H+].[Cl-].NC(NC(N)=NCO)=NCO"}, {"compound_id": 3245227, "pref_name": "30-METHYL-2,5,8,11,14,17,20,23,26,29-DECAOXAHENTRIACONTANE", "inchikey": "LNFDGGCKYXVWNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O10/c1-22(2)32-21-20-31-19-18-30-17-16-29-15-14-28-13-12-27-11-10-26-9-8-25-7-6-24-5-4-23-3/h22H,4-21H2,1-3H3", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(C)C"}, {"compound_id": 2321563, "pref_name": "CLOMACRAN", "inchikey": "JFRLWWDJCFYFSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3", "smiles": "CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21"}, {"compound_id": 3242975, "pref_name": "2,3,4,9-TETRAHYDRO-2-(HYDROXYMETHYLENE)-6-METHOXY-4-METHYL-1H-CARBAZOL-1-ONE", "inchikey": "NEYFYCLOJHBSEE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15NO3/c1-8-5-9(7-17)15(18)14-13(8)11-6-10(19-2)3-4-12(11)16-14/h3-4,6-8,16-17H,5H2,1-2H3", "smiles": "COc1cc2c(cc1)nc3c2C(C)CC(=CO)C3=O"}, {"compound_id": 3223949, "pref_name": "TRISODIUM 4-HYDROXY-7-[[[[5-HYDROXY-6-(PHENYLAZO)-7-SULPHONATO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-[(6-SULPHONATO-2-NAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "YEMIQCHVWHFHBC-UHFFFAOYSA-K", "inchi": "InChI=1/C37H26N6O12S3.3Na/c44-35-29-12-9-25(15-22(29)18-31(57(50,51)52)33(35)42-40-24-4-2-1-3-5-24)38-37(46)39-26-10-13-30-23(16-26)19-32(58(53,54)55)34(36(30)45)43-41-27-8-6-21-17-28(56(47,48)49)11-7-20(21)14-27;;;/h1-19,44-45H,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3)C2O)S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC=6C=CC7=CC(=CC=C7C6)S(=O)(=O)[O-])C5O)S(=O)(=O)[O-]"}, {"compound_id": 3441096, "pref_name": "2-BROMO-5-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "NSUBZAKPQZJMCD-JXMROGBWSA-N", "inchi": "InChI=1S/C10H11BrN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-2,5,7,12H,3-4,6H2/b10-7+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccc(Br)nc2"}, {"compound_id": 3437864, "pref_name": "2-(([1,2,4]TRIAZOLO[1,5-A]QUINAZOLIN-6-YLOXY)METHYL)BENZONITRILE", "inchikey": "NKKDYXJVEKLAGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N5O/c18-8-12-4-1-2-5-13(12)10-23-16-7-3-6-15-14(16)9-19-17-20-11-21-22(15)17/h1-7,9,11H,10H2", "smiles": "N#Cc1ccccc1COc2cccc3c2cnc4ncnn34"}, {"compound_id": 3202454, "pref_name": "6-METHYL-2-PYRIDINECARBOXALDEHYDE", "inchikey": "AHISYUZBWDSPQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c1-6-3-2-4-7(5-9)8-6/h2-5H,1H3", "smiles": "Cc1cccc(C=O)n1"}, {"compound_id": 3451321, "pref_name": "3-ACETYL-5-[4-(2,5-DIMETHYLPYRROL-1-YL)PHENYL]-2-PHENYL-2,3-DIHYDRO-1,3,4-OXADIAZOLE", "inchikey": "IWPFEYVXDARLFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O2/c1-15-9-10-16(2)24(15)20-13-11-18(12-14-20)21-23-25(17(3)26)22(27-21)19-7-5-4-6-8-19/h4-14,22H,1-3H3", "smiles": "CC(=O)N1N=C(OC1c2ccccc2)c3ccc(cc3)n4c(C)ccc4C"}, {"compound_id": 3238451, "pref_name": "PVP/HEXADECENE COPO- LYMER", "inchikey": "PPZUPINAIZJKRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H41NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(4-2)23-20-17-19-22(23)24/h4,21H,2-3,5-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(C=C)N1CCCC1=O"}, {"compound_id": 3202255, "pref_name": "(Z)-MEVINPHOS", "inchikey": "GEPDYQSQVLXLEU-WAYWQWQTSA-N", "inchi": "InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5-", "smiles": "COC(=O)C=C(C)OP(=O)(OC)OC"}, {"compound_id": 3257665, "pref_name": "SODIUM BIS[5-[(5-CHLORO-2-HYDROXYPHENYL)AZO]-6-HYDROXY-N-(2-HYDROXYETHYL)-N-METHYLNAPHTHALENE-2-SULPHONAMIDATO(2-)]COBALTATE(1-)", "inchikey": "HMXFKIASRVJYCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O5S/c1-11(10-24)23-29(27,28)14-4-5-15-12(8-14)2-6-18(26)19(15)22-21-16-9-13(20)3-7-17(16)25/h2-9,11,23-26H,10H2,1H3", "smiles": "[Na+].[Cr+3].CC(CO)N[S](=O)(=O)c1ccc2c(ccc([O-])c2N=Nc3cc(Cl)ccc3[O-])c1.CC(CO)N[S](=O)(=O)c4ccc5c(ccc([O-])c5N=Nc6cc(Cl)ccc6[O-])c4"}, {"compound_id": 3235386, "pref_name": "N-PROPIONYLPROCAINAMIDE", "inchikey": "CTHPVGZIOICAFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25N3O2/c1-4-15(20)18-14-9-7-13(8-10-14)16(21)17-11-12-19(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3,(H,17,21)(H,18,20)", "smiles": "CCN(CC)CCNC(=O)C1=CC=C(NC(=O)CC)C=C1"}, {"compound_id": 3459202, "pref_name": "1-FURAN-2-YLMETHYL-PIPERAZINE-2,6-DIONE", "inchikey": "OTMVNXOSDOGGHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3/c12-8-4-10-5-9(13)11(8)6-7-2-1-3-14-7/h1-3,10H,4-6H2", "smiles": "O=C1CNCC(=O)N1Cc2occc2"}, {"compound_id": 3451565, "pref_name": "(Z)-3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-(2,4-DIMETHOXYBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "DEYSEFMIUBRYFR-MFOYZWKCSA-N", "inchi": "InChI=1S/C20H17N3O3S2/c1-25-13-8-7-12(16(10-13)26-2)9-17-19(24)23(20(27)28-17)11-18-21-14-5-3-4-6-15(14)22-18/h3-10H,11H2,1-2H3,(H,21,22)/b17-9-", "smiles": "COc1ccc(\\C=C\\2/SC(=S)N(Cc3nc4ccccc4[nH]3)C2=O)c(OC)c1"}, {"compound_id": 3240477, "pref_name": "7-CHLOROKYNURENIC ACID", "inchikey": "UAWVRVFHMOSAPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)", "smiles": "OC(=O)c1cc(=O)c2c([nH]1)cc(Cl)cc2"}, {"compound_id": 3451162, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-6-METHOXY(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-METHYLPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "FVYUBURIZPNIQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H33ClN4O4/c1-6-40-30(38)27-25(21-14-18-13-20(39-5)11-12-22(18)34-28(21)32)26-23(15-31(3,4)16-24(26)37)36(29(27)33)35-19-9-7-17(2)8-10-19/h7-14,25,35H,6,15-16,33H2,1-5H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C3=C(C1c4cc5cc(OC)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3432489, "pref_name": "FLAVOGLAUCIN", "inchikey": "RGRXZGKXEJHPQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h10,12-13,21-22H,4-9,11H2,1-3H3", "smiles": "CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O"}, {"compound_id": 3251493, "pref_name": "(6E)-6-BENZYLIDENE-1,12-DIMETHYL-9-(2-METHYLPROPYL)-1,4,7,10-TETRAZACYCLODODECANE-2,5,8,11-TETRONE", "inchikey": "YVPZVARRXUXCDO-GZTJUZNOSA-N", "inchi": "InChI=1S/C21H28N4O4/c1-13(2)10-16-21(29)24-17(11-15-8-6-5-7-9-15)20(28)22-12-18(26)25(4)14(3)19(27)23-16/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,22,28)(H,23,27)(H,24,29)/b17-11+", "smiles": "CC(C)CC1C(=N/C(=C/c2ccccc2)/C(=NCC(=O)N(C)C(C)C(=N1)O)O)O"}, {"compound_id": 3454843, "pref_name": "(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4-(ACETYLOXY)-7-(BENZOYLOXY)-2,3,12-TRIHYDROXY-2,6,10,10-TETRAMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-YL BENZOATE", "inchikey": "RSDXFNWSTCBSBH-MIANIWADSA-N", "inchi": "InChI=1S/C31H36O10/c1-17(32)38-22-24(34)30(5,37)31-23(33)20(28(2,3)41-31)16-21(39-26(35)18-12-8-6-9-13-18)29(31,4)25(22)40-27(36)19-14-10-7-11-15-19/h6-15,20-25,33-34,37H,16H2,1-5H3/t20-,21+,22-,23-,24+,25+,29-,30+,31-/m1/s1", "smiles": "CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c5ccccc5)[C@H]3O"}, {"compound_id": 3243000, "pref_name": "ETHYL N-[[5-METHYL-2-(ISOPROPYL)CYCLOHEXYL]CARBONYL]GLYCINATE", "inchikey": "GWRCTWAPTXBPHW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H27NO3/c1-5-19-14(17)9-16-15(18)13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3,(H,16,18)", "smiles": "O=C(OCC)CNC(=O)C1CC(C)CCC1C(C)C"}, {"compound_id": 3435740, "pref_name": "R(-)-6-[4-(2-HYDROXYBENZAL)AMINO]PHENYL-5-METHYL-4,5-DIHYDRO-3(2H)-PYRIDAZINONE", "inchikey": "SVJHBRCKWGYTKE-ZGXHQARYSA-N", "inchi": "InChI=1S/C18H17N3O2/c1-12-10-17(23)20-21-18(12)13-6-8-15(9-7-13)19-11-14-4-2-3-5-16(14)22/h2-9,11-12,22H,10H2,1H3,(H,20,23)/b19-11+/t12-/m1/s1", "smiles": "C[C@@H]1CC(=O)NN=C1c2ccc(cc2)\\N=C\\c3ccccc3O"}, {"compound_id": 3205447, "pref_name": "3,3-BIS(P-CHLOROPHENYL)PROPIONIC ACID", "inchikey": "USABTSSPDBXQKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2O2/c16-12-5-1-10(2-6-12)14(9-15(18)19)11-3-7-13(17)8-4-11/h1-8,14H,9H2,(H,18,19)", "smiles": "OC(=O)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3197471, "pref_name": "2,6-BIS(P-METHYLBENZYLIDENE)CYCLOHEXAN-1-ONE", "inchikey": "CETXDHNPPYXEOF-UHFFFAOYSA-N", "inchi": "InChI=1/C22H22O/c1-16-6-10-18(11-7-16)14-20-4-3-5-21(22(20)23)15-19-12-8-17(2)9-13-19/h6-15H,3-5H2,1-2H3", "smiles": "O=C1C(=CC2=CC=C(C=C2)C)CCCC1=CC3=CC=C(C=C3)C"}, {"compound_id": 3202233, "pref_name": "6-METHOXYQUINOLINE N-OXIDE", "inchikey": "BWEGRKPOJXNZSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c1-13-9-4-5-10-8(7-9)3-2-6-11(10)12/h2-7H,1H3", "smiles": "COC1=CC2=C(C=C1)[N+](=CC=C2)[O-]"}, {"compound_id": 3260750, "pref_name": "2-PENTENAL", "inchikey": "DTCCTIQRPGSLPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+", "smiles": "CC/C=C/C=O"}, {"compound_id": 3259819, "pref_name": "BROMOPHOS-ETHYL", "inchikey": "KWGUFOITWDSNQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12BrCl2O3PS/c1-3-14-17(18,15-4-2)16-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3", "smiles": "CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl"}, {"compound_id": 3213578, "pref_name": "2,4-DICARBAMOYL-3,5,6-TRICHLOROBENZENESULFONIC ACID (METABOLITE M4 OF CHLORTHALONIL)", "inchikey": "NLCNUAPJCIAONV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl3N2O5S/c9-3-1(7(12)14)4(10)5(11)6(19(16,17)18)2(3)8(13)15/h(H2,12,14)(H2,13,15)(H,16,17,18)", "smiles": "C1(=C(C(=C(C(=C1Cl)C(=O)N)Cl)Cl)S(=O)(=O)O)C(=O)N"}, {"compound_id": 2127564, "pref_name": "NONIVAMIDE", "inchikey": "RGOVYLWUIBMPGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)", "smiles": "CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1"}, {"compound_id": 3439396, "pref_name": "ETHYL(4-IMINO-6,8-DIMETHYL-1,4-DIHYDRO-1,2,4-TRIAZINO[4,3-E]PURINE-7,9(6H,8H)-DIONE)-3-CARBOXYLATE", "inchikey": "DMCLFXIRPZNYGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N7O4/c1-4-18-11-14-6-8(16(2)12(23)17(3)9(6)20)19(11)7(13)5(15-18)10(21)22/h13H,4H2,1-3H3,(H,21,22)", "smiles": "CCN1N=C(C(=O)O)C(=N)n2c1nc3C(=O)N(C)C(=O)N(C)c23"}, {"compound_id": 3427656, "pref_name": "2-PYRIDIN-3-YL-1H-BENZOIMIDAZOLE ", "inchikey": "BOUOQESVDURNSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)", "smiles": "c1ccc2[nH]c(nc2c1)c3cccnc3"}, {"compound_id": 3451422, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-[(4-CHLOROPHENYL)METHYLENE]PROPANEHYDRAZIDE", "inchikey": "HZKNJMZCSFYRGF-AFUMVMLFSA-N", "inchi": "InChI=1S/C22H18ClFN2O/c1-15(22(27)26-25-14-16-7-10-19(23)11-8-16)18-9-12-20(21(24)13-18)17-5-3-2-4-6-17/h2-15H,1H3,(H,26,27)/b25-14+", "smiles": "CC(C(=O)N\\N=C\\c1ccc(Cl)cc1)c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3258439, "pref_name": "32-(4-NONYLPHENOXY)-3,6,9,12,15,18,21,24,27,30-DECAOXADOTRIACONTAN-1-OL", "inchikey": "YFTZKLGVTSRCMS-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3229256, "pref_name": "18:2 FLUOROTELOMER ALCOHOL", "inchikey": "FDCQNVKWWMNRQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H5F37O/c21-3(22,1-2-58)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)19(53,54)20(55,56)57/h58H,1-2H2", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)F)CO"}, {"compound_id": 3233042, "pref_name": "6-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)HEX-4-EN-3-OL", "inchikey": "RHQDMXYIGACKOH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-5-13(15)8-6-7-12-10-9-11(2)14(12,3)4/h6,8-9,12-13,15H,5,7,10H2,1-4H3", "smiles": "OC(C=CCC1CC=C(C)C1(C)C)CC"}, {"compound_id": 3233251, "pref_name": "4-{[4,6-BIS(OCTYLSULFANYL)-1,3,5-TRIAZIN-2-YL]AMINO}-2,6-DI-TERT-BUTYLPHENOL", "inchikey": "QRLSTWVLSWCGBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-35-29(36-31(37-30)40-22-20-18-16-14-12-10-2)34-25-23-26(32(3,4)5)28(38)27(24-25)33(6,7)8/h23-24,38H,9-22H2,1-8H3,(H,34,35,36,37)", "smiles": "CCCCCCCCSc1nc(Nc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)nc(SCCCCCCCC)n1"}, {"compound_id": 2124351, "pref_name": "IOPROMIDE", "inchikey": "DGAIEPBNLOQYER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)", "smiles": "COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I"}, {"compound_id": 2324311, "pref_name": "PIPERINE", "inchikey": "MXXWOMGUGJBKIW-YPCIICBESA-N", "inchi": "InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+", "smiles": "O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1"}, {"compound_id": 3239518, "pref_name": "(2R-TRANS)-3,4-DIHYDRO-2-(2-(4-NITROPHENYL)-2-PHENYL-1,3-BENZODIOXOL-5-YL)-2H-1-BENZOPYRAN-3,5,7-TRIOL", "inchikey": "TZIOWTSBLLCTJO-QFIHXRDCSA-N", "inchi": "InChI=1S/C28H21NO8/c30-20-13-22(31)21-15-23(32)27(35-25(21)14-20)16-6-11-24-26(12-16)37-28(36-24,17-4-2-1-3-5-17)18-7-9-19(10-8-18)29(33)34/h1-14,23,27,30-32H,15H2/t23-,27+,28+/m1/s1", "smiles": "OC1Cc2c(O)cc(O)cc2OC1c1cc2c(OC(O2)(c2ccccc2)c2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3246778, "pref_name": "1-((PERFLUOROOCTYL)PROPANOYLOXY)PYRROLIDINE-2,5-DIONE", "inchikey": "PFSIGNUPTCQGSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8F17NO4/c16-8(17,4-3-7(36)37-33-5(34)1-2-6(33)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-4H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(=O)ON1C(=O)CCC1=O"}, {"compound_id": 3223248, "pref_name": "TRIS(DIMETHYLAMINO)ANTIMONY", "inchikey": "ZUSRFDBQZSPBDV-UHFFFAOYSA-N", "inchi": "InChI=1S/3C2H6N.Sb/c3*1-3-2;/h3*1-2H3;/q3*-1;+3", "smiles": "CN(C)[Sb](N(C)C)N(C)C"}, {"compound_id": 2321300, "pref_name": "NOMIFENSINE", "inchikey": "XXPANQJNYNUNES-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3", "smiles": "CN1Cc2c(N)cccc2C(c2ccccc2)C1"}, {"compound_id": 3443253, "pref_name": "N-(4-BROMOPHENYL)-2-(3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)ACETAMIDE", "inchikey": "SFWLZXMTDNWCQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrN3O2/c1-11-17(23)21(15-5-3-2-4-14(15)19-11)10-16(22)20-13-8-6-12(18)7-9-13/h2-9H,10H2,1H3,(H,20,22)", "smiles": "CC1=Nc2ccccc2N(CC(=O)Nc3ccc(Br)cc3)C1=O"}, {"compound_id": 3211163, "pref_name": "5-DIETHYLAMINOPENTAN-2-OL", "inchikey": "OAQYRNDEOJQVBN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21NO/c1-4-10(5-2)8-6-7-9(3)11/h9,11H,4-8H2,1-3H3", "smiles": "OC(C)CCCN(CC)CC"}, {"compound_id": 3442362, "pref_name": "SODIUM METHYL(2-(2,4-DICHLOROPHENOXY)ACETOXY)(4-METHOXYPHENYL)METHYLPHOSPHONATE", "inchikey": "AZTSHAIGVAZWPJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H17Cl2O7P.Na/c1-23-13-6-3-11(4-7-13)17(27(21,22)24-2)26-16(20)10-25-15-8-5-12(18)9-14(15)19;/h3-9,17H,10H2,1-2H3,(H,21,22);/q;+1/p-1", "smiles": "[Na+].COc1ccc(cc1)C(OC(=O)COc2ccc(Cl)cc2Cl)P(=O)([O-])OC"}, {"compound_id": 3441139, "pref_name": "BENZYL 1-(4-CHLOROPHENYL)-3-(2,6-DIFLUOROBENZOYL)UREIDOTHIO(METHYL)CARBAMATE", "inchikey": "AVYRYUVPMIEVHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18ClF2N3O4S/c1-28(23(32)33-14-15-6-3-2-4-7-15)34-29(17-12-10-16(24)11-13-17)22(31)27-21(30)20-18(25)8-5-9-19(20)26/h2-13H,14H2,1H3,(H,27,30,31)", "smiles": "CN(SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(Cl)cc2)C(=O)OCc3ccccc3"}, {"compound_id": 3222620, "pref_name": "3-ETHOXYPROPIONALDEHYDE", "inchikey": "RKSGQXSDRYHVTM-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2/c1-2-7-5-3-4-6/h4H,2-3,5H2,1H3", "smiles": "O=CCCOCC"}, {"compound_id": 3253089, "pref_name": "ISOPROPYL DIMETHYOLCARBAMATE", "inchikey": "DSMDTSQLIDMSDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO4/c1-5(2)11-6(10)7(3-8)4-9/h5,8-9H,3-4H2,1-2H3", "smiles": "CC(C)OC(=O)N(CO)CO"}, {"compound_id": 3226506, "pref_name": "ERTIPROTAFIB", "inchikey": "FONCZICQWCUXEB-RUZDIDTESA-N", "inchi": "InChI=1S/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34)/t25-/m1/s1", "smiles": "Cc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc(C)c1O[C@H](Cc1ccccc1)C(=O)O"}, {"compound_id": 3231953, "pref_name": "3-METHYLCYCLOPENTENE", "inchikey": "CXOZQHPXKPDQGT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3", "smiles": "C1=CC(C)CC1"}, {"compound_id": 3446595, "pref_name": "5-BROMO-3-CHLORO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)PYRIDIN-2-AMINE", "inchikey": "YGEASRXGXQKDOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4BrCl2F3N4O4/c13-4-1-6(14)11(19-3-4)20-9-7(21(23)24)2-5(12(16,17)18)8(15)10(9)22(25)26/h1-3H,(H,19,20)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(Br)cc2Cl)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3442646, "pref_name": "6-(4-CHLOROBUTYRYLAMINO)-7-CYANO-N-PHENYL-2,3-DIHYDRO-1H-PYRROLIZINE-5-CARBOXAMIDE", "inchikey": "ADRQRCQBNVWFPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN4O2/c20-10-4-9-16(25)23-17-14(12-21)15-8-5-11-24(15)18(17)19(26)22-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,22,26)(H,23,25)", "smiles": "ClCCCC(=O)Nc1c(C#N)c2CCCn2c1C(=O)Nc3ccccc3"}, {"compound_id": 2123946, "pref_name": "ETOPOSIDE PHOSPHATE", "inchikey": "LIQODXNTTZAGID-OCBXBXKTSA-N", "inchi": "InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1", "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O"}, {"compound_id": 3442908, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-METHOXY-4,1-PHENYLENE)BIS(2-(2-CHLOROETHYLAMINO)ACETATE)", "inchikey": "VGKYSYAIHJPKFU-FCXRPNKRSA-N", "inchi": "InChI=1S/C29H32Cl2N2O8/c1-38-26-15-20(5-9-24(26)40-28(36)18-32-13-11-30)3-7-22(34)17-23(35)8-4-21-6-10-25(27(16-21)39-2)41-29(37)19-33-14-12-31/h3-10,15-16,32-33H,11-14,17-19H2,1-2H3/b7-3+,8-4+", "smiles": "COc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CNCCCl)c(OC)c2)ccc1OC(=O)CNCCCl"}, {"compound_id": 3226162, "pref_name": "TRANS-3-METHYLFENTANYL", "inchikey": "MLQRZXNZHAOCHQ-DENIHFKCSA-N", "inchi": "InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-,22-/m1/s1", "smiles": "CCC(=O)N(c1ccccc1)[C@@H]1CCN(CCc2ccccc2)C[C@H]1C"}, {"compound_id": 3251911, "pref_name": "2-OCTYLDODECYL 3,5,5-TRIMETHYLHEXANOATE", "inchikey": "ORHIPTVQARSOPI-UHFFFAOYSA-N", "inchi": "InChI=1/C29H58O2/c1-7-9-11-13-15-16-18-20-22-27(21-19-17-14-12-10-8-2)25-31-28(30)23-26(3)24-29(4,5)6/h26-27H,7-25H2,1-6H3", "smiles": "O=C(OCC(CCCCCCCC)CCCCCCCCCC)CC(C)CC(C)(C)C"}, {"compound_id": 3443944, "pref_name": "2-(2-METHYLQUINOLIN-4-YL)-5-(METHYLTHIO)-1,3,4-OXADIAZOLE", "inchikey": "LKUQOYBLNDGFRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3OS/c1-8-7-10(12-15-16-13(17-12)18-2)9-5-3-4-6-11(9)14-8/h3-7H,1-2H3", "smiles": "CSc1oc(nn1)c2cc(C)nc3ccccc23"}, {"compound_id": 2124410, "pref_name": "LABETALOL HYDROCHLORIDE", "inchikey": "WQVZLXWQESQGIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24);1H", "smiles": "CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl"}, {"compound_id": 2125250, "pref_name": "SODIUM ACETATE", "inchikey": "VMHLLURERBWHNL-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1", "smiles": "CC(=O)[O-].[Na+]"}, {"compound_id": 3452545, "pref_name": "2,3-BIS-(2-METHYL-8-QUINOLYLOXYMETHYL)NAPTHALINE", "inchikey": "UNTHZULWUXFJDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H26N2O2/c1-21-13-15-23-9-5-11-29(31(23)33-21)35-19-27-17-25-7-3-4-8-26(25)18-28(27)20-36-30-12-6-10-24-16-14-22(2)34-32(24)30/h3-18H,19-20H2,1-2H3", "smiles": "Cc1ccc2cccc(OCc3cc4ccccc4cc3COc5cccc6ccc(C)nc56)c2n1"}, {"compound_id": 3255981, "pref_name": "ISOPEREZONE", "inchikey": "VQAZMCDABBPSHJ-NFJWQWPMSA-N", "inchi": "InChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)12-8-13(16)11(4)14(17)15(12)18/h6,8,10-11H,5,7H2,1-4H3/t10-,11?/m1/s1", "smiles": "C[C@H](CCC=C(C)C)C1=CC(=O)C(C)=C(O)C1=O"}, {"compound_id": 3432332, "pref_name": "5-BROMO-3-[3-(3-CYCLOPENTYLOXY-4-METHOXYPHENYL)-ACRYLOYL]-2-HYDROXYBENZOIC ACID ", "inchikey": "GRVAWCSJVPSYFU-SOFGYWHQSA-N", "inchi": "InChI=1S/C22H21BrO6/c1-28-19-9-7-13(10-20(19)29-15-4-2-3-5-15)6-8-18(24)16-11-14(23)12-17(21(16)25)22(26)27/h6-12,15,25H,2-5H2,1H3,(H,26,27)/b8-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc(Br)cc(C(=O)O)c2O)cc1OC3CCCC3"}, {"compound_id": 3249494, "pref_name": "PHILANTHOTOXIN", "inchikey": "VRQNABCCOFCGJL-NRFANRHFSA-N", "inchi": "InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1", "smiles": "CCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCCCCNCCCNCCCN"}, {"compound_id": 3458903, "pref_name": "2-AMINO-7,7-DIMETHYL-4-(FURAN-2-YL)-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "BCWJDLZORIVLIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-16(2)6-10(19)14-12(7-16)21-15(18)9(8-17)13(14)11-4-3-5-20-11/h3-5,13H,6-7,18H2,1-2H3", "smiles": "CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C2c3occc3)N"}, {"compound_id": 3457790, "pref_name": "2-AMINO-5-(2-(4-NITROPHENYL)-4-OXOQUINAZOLIN-3(4H)-YL)-5-OXOPENTANOIC ACID", "inchikey": "WWPQKKHLAOGWBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O6/c20-14(19(26)27)9-10-16(24)22-17(11-5-7-12(8-6-11)23(28)29)21-15-4-2-1-3-13(15)18(22)25/h1-8,14H,9-10,20H2,(H,26,27)", "smiles": "NC(CCC(=O)N1C(=O)c2ccccc2N=C1c3ccc(cc3)[N+](=O)[O-])C(=O)O"}, {"compound_id": 3202845, "pref_name": "N-[(1,3-DIHYDRO-1,3,3-TRIMETHYL-2H-INDOL-2-YLIDENE)ETHYLIDENE]-P-ANISIDINE PHOSPHATE", "inchikey": "BSLGZRUHOXTFNE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22N2O.H3O4P/c1-20(2)17-7-5-6-8-18(17)22(3)19(20)13-14-21-15-9-11-16(23-4)12-10-15;1-5(2,3)4/h5-14H,1-4H3;(H3,1,2,3,4)", "smiles": "OP(O)(=O)O.COc1ccc(cc1)N=CC=C3N(C)c2ccccc2C3(C)C"}, {"compound_id": 3455587, "pref_name": "2-CHLORO-N-(1-(5-ISOPROPYL-2-METHYLPHENYL)-2-METHYLPROP-1-ENYL)-N-(2-METHOXYETHYL)ACETAMIDE", "inchikey": "ZNWNPBXXRVFJHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClNO2/c1-13(2)16-8-7-15(5)17(11-16)19(14(3)4)21(9-10-23-6)18(22)12-20/h7-8,11,13H,9-10,12H2,1-6H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1cc(ccc1C)C(C)C"}, {"compound_id": 3433742, "pref_name": "(25R)-26-O-(BETA-D-GLUCOPYRANOSYL)-FUROST-5-EN-3BETA,22ALPHA,26-TRIOL 3-O-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-ALPHA-L-XYLOPYRANOSYL-(1->3)-BETA-D-GLUCOPYRANOSIDE", "inchikey": "MPMJTPUDGSNZCJ-OFKMVZHWSA-N", "inchi": "InChI=1S/C50H82O22/c1-20(18-64-44-40(61)38(59)35(56)30(16-51)68-44)8-13-50(63)21(2)32-29(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)67-47-43(71-46-41(62)37(58)33(54)22(3)66-46)42(36(57)31(17-52)69-47)70-45-39(60)34(55)28(53)19-65-45/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44-,45+,46+,47-,48+,49+,50-/m1/s1", "smiles": "C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O"}, {"compound_id": 3232317, "pref_name": "2,2'-METHYLENEBIS(CYCLOHEXANE-1,3-DIONE)", "inchikey": "ILUMEPMGPCKGHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O4/c14-10-3-1-4-11(15)8(10)7-9-12(16)5-2-6-13(9)17/h8-9H,1-7H2", "smiles": "O=C1CCCC(=O)C1CC1C(=O)CCCC1=O"}, {"compound_id": 3210352, "pref_name": "1-BROMO-2-NAPHTHOL", "inchikey": "FQJZPYXGPYJJIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7BrO/c11-10-8-4-2-1-3-7(8)5-6-9(10)12/h1-6,12H", "smiles": "Oc1ccc2ccccc2c1Br"}, {"compound_id": 3230514, "pref_name": "DECANOPHENONE", "inchikey": "QQXJNLYVPPBERR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O/c1-2-3-4-5-6-7-11-14-16(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3", "smiles": "CCCCCCCCCC(=O)C1=CC=CC=C1"}, {"compound_id": 3230237, "pref_name": "1H,1H,2H-PERFLUORO-1-HEXENE", "inchikey": "GVEUEBXMTMZVSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3F9/c1-2-3(7,8)4(9,10)5(11,12)6(13,14)15/h2H,1H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C"}, {"compound_id": 2322070, "pref_name": "BIRICODAR", "inchikey": "CGVWPQOFHSAKRR-NDEPHWFRSA-N", "inchi": "InChI=1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3/t28-/m0/s1", "smiles": "COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC"}, {"compound_id": 3438488, "pref_name": "2-(4-CHLOROBENZYL)-6-(4-METHYLPHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "BVKWCMQQNDPFOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClN3S/c1-7-2-4-8(5-3-7)9-6-15-11(13-9)16-10(12)14-15/h2-6H,1H3", "smiles": "Cc1ccc(cc1)c2cn3nc(Cl)sc3n2"}, {"compound_id": 3220572, "pref_name": "N-(2-HYDROXYETHYL)ACETOACETAMIDE", "inchikey": "CYLHYHWFVOHKMK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11NO3/c1-5(9)4-6(10)7-2-3-8/h8H,2-4H2,1H3,(H,7,10)", "smiles": "O=C(NCCO)CC(=O)C"}, {"compound_id": 3198009, "pref_name": "BENZENE, 1-ETHYNYL-4-METHYL- (9CI)", "inchikey": "KSZVOXHGCKKOLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3", "smiles": "Cc1ccc(cc1)C#C"}, {"compound_id": 3237156, "pref_name": "6-AMINO-2,2-DIMETHYL-1,3-DIOXEPIN-5-OL", "inchikey": "IRIRHXXUSZTSTF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NO3/c1-7(2)10-3-5(8)6(9)4-11-7/h3-4,9H,8H2,1-2H3", "smiles": "OC1=COC(OC=C1N)(C)C"}, {"compound_id": 3219048, "pref_name": "CHLOROTRIFLUOROMETHANE", "inchikey": "AFYPFACVUDMOHA-UHFFFAOYSA-N", "inchi": "InChI=1/CClF3/c2-1(3,4)5", "smiles": "FC(F)(F)Cl"}, {"compound_id": 2127353, "pref_name": "METRONIDAZOLE BENZOATE", "inchikey": "CUUCCLJJOWSASK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1"}, {"compound_id": 3259530, "pref_name": "[ADMADDA5]MC-LHAR", "inchikey": "HSOIUAGRQAPKJZ-PMZUZRGZSA-N", "inchi": "InChI=1S/C51H76N10O13/c1-27(2)24-39-48(69)60-42(50(72)73)31(6)44(65)57-37(18-14-15-23-54-51(52)53)47(68)56-36(20-19-28(3)25-29(4)40(74-34(9)62)26-35-16-12-11-13-17-35)30(5)43(64)58-38(49(70)71)21-22-41(63)61(10)33(8)46(67)55-32(7)45(66)59-39/h11-13,16-17,19-20,25,27,29-32,36-40,42H,8,14-15,18,21-24,26H2,1-7,9-10H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-19+,28-25+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,42+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC(C)=O)CC2=CC=CC=C2)NC([C@H](CCCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3199531, "pref_name": "4-HYDROXY-1-\u00df-D-RIBOFURANOSYL-2(1H)-PYRIDONE", "inchikey": "CBOKZNLSFMZJJA-PEBGCTIMSA-N", "inchi": "InChI=1/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2", "smiles": "O=C1C=C(O)C=CN1C2OC(CO)C(O)C2O"}, {"compound_id": 3250633, "pref_name": "1,2,3,6,7,8-HEXABROMODIBENZOFURAN", "inchikey": "VUAFSJIMHSEWBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br6O/c13-4-1-3-7-6(2-5(14)8(15)10(7)17)19-12(3)11(18)9(4)16/h1-2H", "smiles": "BrC1=C(Br)C(Br)=C2C(OC3=C(Br)C(Br)=C(Br)C=C23)=C1"}, {"compound_id": 2323905, "pref_name": "IBUPROFEN LYSINE", "inchikey": "IHHXIUAEPKVVII-ZSCHJXSPSA-N", "inchi": "InChI=1S/C13H18O2.C6H14N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1", "smiles": "CC(C)Cc1ccc(C(C)C(=O)O)cc1.NCCCC[C@H](N)C(=O)O"}, {"compound_id": 3229227, "pref_name": "ETHYL [(3,7-DIMETHYL-6-OCTENYL)OXY]ACETATE", "inchikey": "SCBMFUVUMCIJSO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O3/c1-5-17-14(15)11-16-10-9-13(4)8-6-7-12(2)3/h7,13H,5-6,8-11H2,1-4H3", "smiles": "O=C(OCC)COCCC(C)CCC=C(C)C"}, {"compound_id": 3230209, "pref_name": "5-BENZOYL-7-BROMO-2,3-DIHYDRO-1H-PYRROLIZINE-1-CARBOXYLIC ACID", "inchikey": "QUGMOATWHYRJFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12BrNO3/c16-11-8-12(14(18)9-4-2-1-3-5-9)17-7-6-10(13(11)17)15(19)20/h1-5,8,10H,6-7H2,(H,19,20)", "smiles": "OC(=O)C1CCn2c(cc(Br)c12)C(=O)c1ccccc1"}, {"compound_id": 3234170, "pref_name": "3H-PYRAZOL-3-ONE, 4,4'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(2,1-DIAZENEDIYL)]BIS[2,4-DIHYDRO-5-METHYL-2-(4-METHYLPHENYL)-", "inchikey": "UIBAAMBCJDNDSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H28Cl2N8O2/c1-19-5-11-25(12-6-19)43-33(45)31(21(3)41-43)39-37-29-15-9-23(17-27(29)35)24-10-16-30(28(36)18-24)38-40-32-22(4)42-44(34(32)46)26-13-7-20(2)8-14-26/h5-18,31-32H,1-4H3", "smiles": "CC1=NN(C(=O)C1N=Nc1ccc(cc1Cl)-c1ccc(N=NC2C(C)=NN(C2=O)c2ccc(C)cc2)c(Cl)c1)c1ccc(C)cc1"}, {"compound_id": 3193008, "pref_name": "CARPAINE", "inchikey": "AMSCMASJCYVAIF-QCVMBYIASA-N", "inchi": "InChI=1/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3", "smiles": "O=C1OC2CCC(NC2C)CCCCCCCC(=O)OC3CCC(NC3C)CCCCCCC1"}, {"compound_id": 3236857, "pref_name": "2-(2-METHYLBUTYL)PYRIDINE", "inchikey": "DWJZUJQFGRPDRD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15N/c1-3-9(2)8-10-6-4-5-7-11-10/h4-7,9H,3,8H2,1-2H3", "smiles": "N=1C=CC=CC1CC(C)CC"}, {"compound_id": 3234979, "pref_name": "2-AMINOPROPANEDIAMIDE", "inchikey": "GFQBSQXXHYLABK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7N3O2/c4-1(2(5)7)3(6)8/h1H,4H2,(H2,5,7)(H2,6,8)", "smiles": "NC(C(=O)N)C(=O)N"}, {"compound_id": 3436662, "pref_name": "N-(3-CHLOROPHENYL)-6-METHYL-4-[2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL]-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "LBVABUGTNLLSAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN6O2S/c1-13-18(20(30)26-16-10-6-7-14(23)11-16)19(27-21(31)25-13)17-12-24-22(32-2)29(17)28-15-8-4-3-5-9-15/h3-12,19,28H,1-2H3,(H,26,30)(H2,25,27,31)", "smiles": "CSc1ncc(C2NC(=O)NC(=C2C(=O)Nc3cccc(Cl)c3)C)n1Nc4ccccc4"}, {"compound_id": 3197998, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2-BROMO-4,5-DIHYDROXY-8-[(PHENYLMETHYL)AMINO]-", "inchikey": "NKSQHTJRIYAPSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15BrN2O4/c22-11-8-14(26)17-18(19(11)23)20(27)15-12(6-7-13(25)16(15)21(17)28)24-9-10-4-2-1-3-5-10/h1-8,24-26H,9,23H2", "smiles": "Nc1c(Br)cc(O)c2c1C(=O)c1c(c(O)ccc1NCc1ccccc1)C2=O"}, {"compound_id": 3443887, "pref_name": "4-(4-HYDROXY-3-METHOXYPHENYL)-6-(4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "IYQIIZBZKZBQAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O4/c1-12(2)15-9-16(13(3)7-21(15)27)19-10-17(18(11-24)23(28)25-19)14-5-6-20(26)22(8-14)29-4/h5-10,12,26-27H,1-4H3,(H,25,28)", "smiles": "COc1cc(ccc1O)C2=C(C#N)C(=O)NC(=C2)c3cc(C(C)C)c(O)cc3C"}, {"compound_id": 3434745, "pref_name": "3-(1,1-DIMETHYLPROP-2-YNYLOXY)BENZOIC ACID METHYL ESTER", "inchikey": "XSNFALRVIDBZBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3/c1-5-13(2,3)16-11-8-6-7-10(9-11)12(14)15-4/h1,6-9H,2-4H3", "smiles": "COC(=O)c1cccc(OC(C)(C)C#C)c1"}, {"compound_id": 3229413, "pref_name": "METHANEDIAMINE, N,N,N',N'-TETRAMETHYL-", "inchikey": "VGIVLIHKENZQHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14N2/c1-6(2)5-7(3)4/h5H2,1-4H3", "smiles": "CN(C)CN(C)C"}, {"compound_id": 3244905, "pref_name": "BARIUM NEODECANOATE", "inchikey": "ROSHGJWNZDDJFF-UHFFFAOYSA-L", "inchi": "InChI=1/2C10H20O2.Ba/c2*1-9(2,3)7-10(4,5)6-8(11)12;/h2*6-7H2,1-5H3,(H,11,12);/q;;+2/p-2", "smiles": "CC(C)(C)CC(C)(C)CC(=O)O[Ba]OC(=O)CC(C)(C)CC(C)(C)C"}, {"compound_id": 3435452, "pref_name": "N-(2-(2-(2-CHLOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)PIVALAMIDE", "inchikey": "RTBGZHLREQZNAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3O2/c1-13-8-7-10-15(17(13)23-19(26)20(2,3)4)18(25)24-22-12-14-9-5-6-11-16(14)21/h5-11,22H,12H2,1-4H3,(H,23,26)(H,24,25)", "smiles": "Cc1cccc(C(=O)NNCc2ccccc2Cl)c1NC(=O)C(C)(C)C"}, {"compound_id": 2125712, "pref_name": "AGG-523", "inchikey": "JWQMTWCFNZSLNR-DEOSSOPVSA-N", "inchi": "InChI=1S/C28H29FN2O4/c1-28(2,18-19-8-14-23(29)15-9-19)31-27(35)24(16-17-25(32)33)30-26(34)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,24H,16-18H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t24-/m0/s1", "smiles": "CC(C)(Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1"}, {"compound_id": 3459448, "pref_name": "4-[5-(4-CHLORO-BENZYLSULFANYL)-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE", "inchikey": "KORLGRSBTRVGFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN4S/c21-17-8-6-15(7-9-17)14-26-20-24-23-19(16-10-12-22-13-11-16)25(20)18-4-2-1-3-5-18/h1-13H,14H2", "smiles": "Clc1ccc(CSc2nnc(c3ccncc3)n2c4ccccc4)cc1"}, {"compound_id": 2131045, "pref_name": "TENOFOVIR DISOPROXIL", "inchikey": "JFVZFKDSXNQEJW-CQSZACIVSA-N", "inchi": "InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1", "smiles": "CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C"}, {"compound_id": 3260283, "pref_name": "N,N'-[1,3-CYCLOHEXANEDIYLBIS(METHYLENE)]BIS(2-METHYL-1-PROPANIMINE)", "inchikey": "JUBKHAAUFRURMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30N2/c1-13(2)9-17-11-15-6-5-7-16(8-15)12-18-10-14(3)4/h9-10,13-16H,5-8,11-12H2,1-4H3", "smiles": "CC(C)C=NCC1CCCC(CN=CC(C)C)C1"}, {"compound_id": 3218856, "pref_name": "TRAMADOL MET 6 -279", "inchikey": "WGXQSUYLNFXCHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO3/c1-17(2)11-12-6-4-5-9-16(12,19)14-10-13(20-3)7-8-15(14)18/h7,10,12,19H,4-6,8-9,11H2,1-3H3", "smiles": "C1(C(CN(C)C)CCCC1)(O)C2=CC(OC)=CCC2=O"}, {"compound_id": 3448464, "pref_name": "(Z)-(4-CHLOROPHENYL)(2-((5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "SRWZEEHILSPTGA-MYYYXRDXSA-N", "inchi": "InChI=1S/C18H13ClF3N3O2S/c1-26-25-15(11-6-8-13(19)9-7-11)14-5-3-2-4-12(14)10-27-17-24-23-16(28-17)18(20,21)22/h2-9H,10H2,1H3/b25-15-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2COc3nnc(s3)C(F)(F)F"}, {"compound_id": 3455287, "pref_name": "6-METHYL-3-(M-TOLYLOXY)-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "MOORGNJVLOONSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F3N2O/c1-12-5-3-8-16(9-12)25-18-17(10-13(2)23-24-18)14-6-4-7-15(11-14)19(20,21)22/h3-11H,1-2H3", "smiles": "Cc1cccc(Oc2nnc(C)cc2c3cccc(c3)C(F)(F)F)c1"}, {"compound_id": 3240132, "pref_name": "N,N'-BIS[4-(1-PHENYLETHYL)PHENYL]BENZENE-1,4-DIAMINE", "inchikey": "RKMNUEMCLJPQJD-UHFFFAOYSA-N", "inchi": "InChI=1/C34H32N2/c1-25(27-9-5-3-6-10-27)29-13-17-31(18-14-29)35-33-21-23-34(24-22-33)36-32-19-15-30(16-20-32)26(2)28-11-7-4-8-12-28/h3-26,35-36H,1-2H3", "smiles": "C=1C=CC(=CC1)C(C2=CC=C(C=C2)NC3=CC=C(C=C3)NC4=CC=C(C=C4)C(C=5C=CC=CC5)C)C"}, {"compound_id": 3247200, "pref_name": "ETHYLENE BIS(CHLOROACETATE)", "inchikey": "HIIBHBNRMVLLKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8Cl2O4/c7-3-5(9)11-1-2-12-6(10)4-8/h1-4H2", "smiles": "ClCC(=O)OCCOC(=O)CCl"}, {"compound_id": 3206466, "pref_name": "2-ETHOXY-1-NAPHTHOIC ACID", "inchikey": "MYFBSSDLYGWAHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h3-8H,2H2,1H3,(H,14,15)", "smiles": "CCOc1c(C(=O)[O-])c2ccccc2cc1"}, {"compound_id": 3252338, "pref_name": "9-OCTADECENOIC ACID, 12-HYDROXY-, 1-METHYLETHYL ESTER, (9Z,12R)-", "inchikey": "SDYPTODXHIAHDF-KAMYIIQDSA-N", "inchi": "InChI=1S/C21H40O3/c1-4-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19(2)3/h11,14,19-20,22H,4-10,12-13,15-18H2,1-3H3/b14-11-/t20-/m1/s1", "smiles": "CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)OC(C)C"}, {"compound_id": 3449533, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-(2,2,2-TRIFLUOROETHOXY)PHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "HMFULPSFWGYWCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F5NO2/c18-12-2-1-3-13(19)15(12)16-23-14(8-24-16)10-4-6-11(7-5-10)25-9-17(20,21)22/h1-7,14H,8-9H2", "smiles": "Fc1cccc(F)c1C2=NC(CO2)c3ccc(OCC(F)(F)F)cc3"}, {"compound_id": 3251910, "pref_name": "BUTANOIC ACID, 3-METHYL-, DECYL ESTER", "inchikey": "VKGHOXUAAAZEBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-13H2,1-3H3", "smiles": "CCCCCCCCCCOC(=O)CC(C)C"}, {"compound_id": 3442258, "pref_name": "4-CYANO-N-ETHYL-2,2-DIMETHYL-5-OXO-2,5-DIHYDRO-1H-IMIDAZOLE-1-CARBOXAMIDE", "inchikey": "RTWIWKNHPHKQIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N4O2/c1-4-11-8(15)13-7(14)6(5-10)12-9(13,2)3/h4H2,1-3H3,(H,11,15)", "smiles": "CCNC(=O)N1C(=O)C(=NC1(C)C)C#N"}, {"compound_id": 3210592, "pref_name": "1,10-PHENANTHROLINE-4,7-DIOL", "inchikey": "SLIBCJURSADKPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O2/c15-9-3-5-13-11-7(9)1-2-8-10(16)4-6-14-12(8)11/h1-6H,(H,13,15)(H,14,16)", "smiles": "O=c1cc[nH]c2c1ccc1c2[nH]ccc1=O"}, {"compound_id": 2124867, "pref_name": "OXYMORPHONE HYDROCHLORIDE", "inchikey": "BCGJBQBWUGVESK-KCTCKCTRSA-N", "inchi": "InChI=1S/C17H19NO4.ClH/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9;/h2-3,12,15,19,21H,4-8H2,1H3;1H/t12-,15+,16+,17-;/m1./s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl"}, {"compound_id": 3434012, "pref_name": "(5-(4-FLUOROPHENYL)FURAN-2-YL)METHYL 2,6-DICHLOROBENZOYLCARBAMATE", "inchikey": "ACSBOEVNMCXSKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl2FNO4/c20-14-2-1-3-15(21)17(14)18(24)23-19(25)26-10-13-8-9-16(27-13)11-4-6-12(22)7-5-11/h1-9H,10H2,(H,23,24,25)", "smiles": "Fc1ccc(cc1)c2oc(COC(=O)NC(=O)c3c(Cl)cccc3Cl)cc2"}, {"compound_id": 3256717, "pref_name": "AMMONIUM 2,4,6-TRINITROPHENYL-N-(2,4,6-TRINITROCYCLOHEXA-2,5-DIEN-1-YLIDENE)AMIDE", "inchikey": "OOYUJMYQNRYUKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5N7O12/c13-11-8(18(28)29)3-7(17(26)27)10(12(11)19(30)31)9-5(15(22)23)1-4(14(20)21)2-6(9)16(24)25/h1-3,7,13H", "smiles": "[NH4+].[O-][N+](=O)C1C=C(C(=[N-])C(=C1c2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N](=O)=O)[N+]([O-])=O"}, {"compound_id": 3253673, "pref_name": "2,4-DINITRO-N-(2-NITROPHENYL)ANILINE", "inchikey": "RHTGPRLQFAYVBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N4O6/c17-14(18)8-5-6-10(12(7-8)16(21)22)13-9-3-1-2-4-11(9)15(19)20/h1-7,13H", "smiles": "[O-][N+](=O)c1cc(c(Nc2c(cccc2)[N+](=O)[O-])cc1)[N+](=O)[O-]"}, {"compound_id": 3245431, "pref_name": "BECLOBRATE", "inchikey": "YWQGBCXVCXMSLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23ClO3/c1-4-20(3,19(22)23-5-2)24-18-12-8-16(9-13-18)14-15-6-10-17(21)11-7-15/h6-13H,4-5,14H2,1-3H3", "smiles": "O=C(OCC)C(OC1=CC=C(C=C1)CC2=CC=C(Cl)C=C2)(C)CC"}, {"compound_id": 3230742, "pref_name": "SALICYL ALCOHOL", "inchikey": "CQRYARSYNCAZFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2", "smiles": "C1=CC=C(C(=C1)CO)O"}, {"compound_id": 3458106, "pref_name": "5-(3-BROMOPHENYL)-5,6,7,8,9,10-HEXAHYDROPYRIMIDO[4,5-B]QUINOLINE-2,4(1H,3H)-DITHIONE", "inchikey": "AXFHQASDCPKFLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16BrN3S2/c18-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)19-15-14(13)16(22)21-17(23)20-15/h3-5,8,13H,1-2,6-7H2,(H3,19,20,21,22,23)", "smiles": "Brc1cccc(c1)C2C3=C(CCCC3)NC4=C2C(=S)NC(=S)N4"}, {"compound_id": 2124383, "pref_name": "ISOPROTERENOL SULFATE", "inchikey": "CUQPTVCVZLUXJB-UHFFFAOYSA-N", "inchi": "InChI=1S/2C11H17NO3.H2O4S.2H2O/c2*1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4;;/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4);2*1H2", "smiles": "CC(C)NCC(O)c1ccc(O)c(O)c1.CC(C)NCC(O)c1ccc(O)c(O)c1.O.O.O=S(=O)(O)O"}, {"compound_id": 3426862, "pref_name": "UNDECANOL", "inchikey": "KJIOQYGWTQBHNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3", "smiles": "CCCCCCCCCCCO"}, {"compound_id": 3433531, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(E)-KETOXIME N-O-ETHYL ETHER", "inchikey": "PCAIXNIDNXEXFI-FVTBZGPOSA-N", "inchi": "InChI=1S/C15H25NO/c1-6-17-16-13(3)9-10-14-12(2)8-7-11-15(14,4)5/h8-10,14H,6-7,11H2,1-5H3/b10-9+,16-13+", "smiles": "CCO\\N=C(/C)\\C=C\\C1C(=CCCC1(C)C)C"}, {"compound_id": 3261958, "pref_name": "CYCLOHEXANOL, 4-(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)-", "inchikey": "LFHQKYSBKVWWOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O/c1-15(2)12-8-9-16(15,3)14(10-12)11-4-6-13(17)7-5-11/h11-14,17H,4-10H2,1-3H3", "smiles": "CC1(C)C2CCC1(C)C(C2)C1CCC(O)CC1"}, {"compound_id": 3443734, "pref_name": "5-((2-(BENZYLTHIO)-4-CHLOROTHIAZOL-5-YL)METHYLENE)-3-(2,4-DICHLOROBENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "CGPOFFVKGAUCKR-MFOYZWKCSA-N", "inchi": "InChI=1S/C21H13Cl3N2O2S3/c22-14-7-6-13(15(23)8-14)10-26-19(27)17(31-21(26)28)9-16-18(24)25-20(30-16)29-11-12-4-2-1-3-5-12/h1-9H,10-11H2/b17-9-", "smiles": "Clc1ccc(CN2C(=O)S\\C(=C/c3sc(SCc4ccccc4)nc3Cl)\\C2=O)c(Cl)c1"}, {"compound_id": 3209936, "pref_name": "SODIUM DIISOBUTYLNAPHTHALENESULPHONATE", "inchikey": "PYODKQIVQIVELM-UHFFFAOYSA-M", "smiles": "[Na+].CC(C)Cc1cc2ccccc2c(c1CC(C)C)S([O-])(=O)=O"}, {"compound_id": 3444307, "pref_name": "4-(4-AMINO-5-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)BENZENE-1-SULFONYL CHLORIDE", "inchikey": "ZKLGICBAIUVIGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN4O2S2/c15-23(20,21)12-8-6-11(7-9-12)22-14-18-17-13(19(14)16)10-4-2-1-3-5-10/h1-9H,16H2", "smiles": "Nn1c(Sc2ccc(cc2)S(=O)(=O)Cl)nnc1c3ccccc3"}, {"compound_id": 3448159, "pref_name": "CIS-2-(P-CHLOROPHENYL)-R-2-CYANO-C-5-(DIMETHYAMINOMETHYL)-DITHIANE", "inchikey": "DPDOCBRAEUQHQT-YEORSEQZSA-N", "inchi": "InChI=1S/C14H17ClN2S2/c1-17(2)7-11-8-18-14(10-16,19-9-11)12-3-5-13(15)6-4-12/h3-6,11H,7-9H2,1-2H3/t11-,14-", "smiles": "CN(C)C[C@@H]1CS[C@@](SC1)(C#N)c2ccc(Cl)cc2"}, {"compound_id": 2123649, "pref_name": "DEXMEDETOMIDINE HYDROCHLORIDE", "inchikey": "VPNGEIHDPSLNMU-MERQFXBCSA-N", "inchi": "InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m0./s1", "smiles": "Cc1cccc([C@H](C)c2c[nH]cn2)c1C.Cl"}, {"compound_id": 3220851, "pref_name": "NONYLPHENYL HYDROGEN GLUTARATE", "inchikey": "PQBJNSYXHMLIDE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H30O4/c1-2-3-4-5-6-7-8-12-17-13-9-10-14-18(17)24-20(23)16-11-15-19(21)22/h9-10,13-14H,2-8,11-12,15-16H2,1H3,(H,21,22)", "smiles": "O=C(O)CCCC(=O)OC=1C=CC=CC1CCCCCCCCC"}, {"compound_id": 3260055, "pref_name": "(TERT-BUTYL)DIMETHYLNAPHTHALENE", "inchikey": "TWAJZWYKLODLDK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20/c1-11-10-13-8-6-7-9-14(13)15(12(11)2)16(3,4)5/h6-10H,1-5H3", "smiles": "C=1C=CC2=C(C1)C=C(C(=C2C(C)(C)C)C)C"}, {"compound_id": 3448554, "pref_name": "6-BROMO-7-(1-ETHYL-PROPYL)-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "YEKIDIXGBGAKTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15BrN2O2/c1-3-9(4-2)11-12(17)13-14(16(21)15(11)20)19-8-6-5-7-10(19)18-13/h5-9H,3-4H2,1-2H3", "smiles": "CCC(CC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3260525, "pref_name": "2'-(2-CHLORO-4-NITROPHENYL)-2,2-DIMETHYLPROPIONOHYDRAZIDE", "inchikey": "HBLBYNVKYQSZLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClN3O3/c1-11(2,3)10(16)14-13-9-5-4-7(15(17)18)6-8(9)12/h4-6,13H,1-3H3,(H,14,16)", "smiles": "CC(C)(C)C(=O)NNc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3259621, "pref_name": "(2S,3S,4S,5R)-6-[3-[2-(CARBOXYMETHYL)ANILINO]-2,4-DICHLOROPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ARGURFYRBZGESR-BCHVZBRRSA-N", "inchi": "InChI=1S/C20H19Cl2NO9/c21-9-5-6-11(31-20-17(28)15(26)16(27)18(32-20)19(29)30)13(22)14(9)23-10-4-2-1-3-8(10)7-12(24)25/h1-6,15-18,20,23,26-28H,7H2,(H,24,25)(H,29,30)/t15-,16-,17+,18-,20?/m0/s1", "smiles": "c1ccc(c(c1)CC(=O)O)Nc1c(ccc(c1Cl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl"}, {"compound_id": 3193850, "pref_name": "2-HYDROXY-3-[3-(TRIMETHOXYSILYL)PROPOXY]PROPYL METHACRYLATE", "inchikey": "GQRWUHJMNHNCBL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O7Si/c1-11(2)13(15)20-10-12(14)9-19-7-6-8-21(16-3,17-4)18-5/h12,14H,1,6-10H2,2-5H3", "smiles": "O=C(OCC(O)COCCC[Si](OC)(OC)OC)C(=C)C"}, {"compound_id": 3458591, "pref_name": "(6-CHLORO-7-METHYL-1,1-DIOXO-1H-1LAMBDA*6*-BENZO[1,4,2]DITHIAZIN-3-YL)-(4-FLUORO-PHENYL)-METHANONE", "inchikey": "WSPJHIYUYPWFLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClFNO3S2/c1-8-6-13-12(7-11(8)16)22-15(18-23(13,20)21)14(19)9-2-4-10(17)5-3-9/h2-7H,1H3", "smiles": "Cc1cc2c(SC(=NS2(=O)=O)C(=O)c3ccc(F)cc3)cc1Cl"}, {"compound_id": 3247718, "pref_name": "C10 ALCOHOL, 7 EO, 2 PO", "inchikey": "MSVWCRSJSZOUEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O10/c1-4-5-6-7-8-9-10-11-13-38-27-29(2)40-28-30(3)39-26-25-37-24-23-36-22-21-35-20-19-34-18-17-33-16-15-32-14-12-31/h29-31H,4-28H2,1-3H3", "smiles": "CCCCCCCCCCOCC(OCC(C)OCCOCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3231015, "pref_name": "EROCAINIDE", "inchikey": "BURFYXOPVVMBNO-JZYPHBBUSA-N", "inchi": "InChI=1S/C22H33ClN2O/c1-17(2)25(18(3)4)14-7-15-26-24-22-9-6-5-8-20(22)16-19-10-12-21(23)13-11-19/h10-13,16-18H,5-9,14-15H2,1-4H3/b20-16+,24-22+", "smiles": "CC(C)N(CCCON=C1CCCCC1=Cc2ccc(Cl)cc2)C(C)C"}, {"compound_id": 3218604, "pref_name": 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"3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-(3,4-DIMETHOXYPHENYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "NLYCQBRKJQMEEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3O4/c1-26-11-15(18(27)24-13-7-8-16(28-2)17(10-13)29-3)19(25-26)30-14-6-4-5-12(9-14)20(21,22)23/h4-11H,1-3H3,(H,24,27)", "smiles": "COc1ccc(NC(=O)c2cn(C)nc2Oc3cccc(c3)C(F)(F)F)cc1OC"}, {"compound_id": 2321199, "pref_name": "THEOPHYLLINE GLYCINATE", "inchikey": "HXSKWEQQPCKYIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O2.C2H5NO2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5)", "smiles": "Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)O"}, {"compound_id": 3201225, "pref_name": "(METHOXYMETHYL)THIIRANE", "inchikey": "SVUNGRWSYPGFNP-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8OS/c1-5-2-4-3-6-4/h4H,2-3H2,1H3", "smiles": "O(C)CC1SC1"}, {"compound_id": 3195186, "pref_name": "4-ALLYL-2-METHOXYPHENYL 2-METHYLBUTYRATE", "inchikey": "SGAQPQHTGWRULN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O3/c1-5-7-12-8-9-13(14(10-12)17-4)18-15(16)11(3)6-2/h5,8-11H,1,6-7H2,2-4H3", "smiles": "O=C(OC1=CC=C(C=C1OC)CC=C)C(C)CC"}, {"compound_id": 3198592, "pref_name": "4-(4-METHYLPHENYLTHIO)BENZOPHENONE", "inchikey": "DBHQYYNDKZDVTN-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16OS/c1-15-7-11-18(12-8-15)22-19-13-9-17(10-14-19)20(21)16-5-3-2-4-6-16/h2-14H,1H3", "smiles": "O=C(C=1C=CC=CC1)C2=CC=C(SC3=CC=C(C=C3)C)C=C2"}, {"compound_id": 3247904, "pref_name": "(E)-2-METHOXY-4-(1-PROPENYL)PHENYL ISOVALERATE", "inchikey": "JNVPTYXMIALTSY-AATRIKPKSA-N", "inchi": "InChI=1/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5-8,10-11H,9H2,1-4H3", "smiles": "O=C(OC1=CC=C(C=CC)C=C1OC)CC(C)C"}, {"compound_id": 3214937, "pref_name": "3-METHOXY-3-METHYLBUTAN-1-OL", "inchikey": "MFKRHJVUCZRDTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3", "smiles": "COC(C)(C)CCO"}, {"compound_id": 3450447, "pref_name": "N'-(2-HYDROXYBENZYLIDENE)-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "PNIYKUDSDYMATH-FBHDLOMBSA-N", "inchi": "InChI=1S/C19H14N4O2/c24-18-8-4-1-5-12(18)10-21-23-19(25)16-9-14-13-6-2-3-7-15(13)22-17(14)11-20-16/h1-11,22,24H,(H,23,25)/b21-10-", "smiles": "Oc1ccccc1\\C=N/NC(=O)c2cc3c(cn2)[nH]c4ccccc34"}, {"compound_id": 3256258, "pref_name": "2,4-DINITROPHENYLACETIC ACID", "inchikey": "KCNISYPADDTFDO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6N2O6/c11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16/h1-2,4H,3H2,(H,11,12)", "smiles": "O=C(O)CC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3228446, "pref_name": "[ACETYL-(7-OXO-3,3A-DIHYDROBENZO[A]PHENALEN-3-YL)AMINO] ACETATE", "inchikey": "BBONYHUTYYCQRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO4/c1-12(23)22(26-13(2)24)19-11-10-15-14-6-3-4-7-16(14)21(25)18-9-5-8-17(19)20(15)18/h3-11,17,19H,1-2H3", "smiles": "CC(=O)N(C1C=CC2=C3C1C=CC=C3C(=O)c1ccccc21)OC(=O)C"}, {"compound_id": 3218417, "pref_name": "(3,3-DIMETHOXY-2,2-DIMETHYLPROPYL)CYCLOHEXANE", "inchikey": "WPUQECAAGCCMEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-13(2,12(14-3)15-4)10-11-8-6-5-7-9-11/h11-12H,5-10H2,1-4H3", "smiles": "COC(OC)C(C)(C)CC1CCCCC1"}, {"compound_id": 3211105, "pref_name": "FURAN, 2-(METHOXYMETHYL)-", "inchikey": "GANSPRKOWQQXPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c1-7-5-6-3-2-4-8-6/h2-4H,5H2,1H3", "smiles": "COCc1ccco1"}, {"compound_id": 2125483, "pref_name": "TOLAZOLINE HYDROCHLORIDE", "inchikey": "RHTNTTODYGNRSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2.ClH/c1-2-4-9(5-3-1)8-10-11-6-7-12-10;/h1-5H,6-8H2,(H,11,12);1H", "smiles": "Cl.c1ccc(CC2=NCCN2)cc1"}, {"compound_id": 3436817, "pref_name": "5,6-DIHYDROXY-7-ISOPROPOXY-2-(4-ISOPROPOXYPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "OZLAQEFGBIKBQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O6/c1-11(2)25-14-7-5-13(6-8-14)16-9-15(22)19-17(27-16)10-18(26-12(3)4)20(23)21(19)24/h5-12,23-24H,1-4H3", "smiles": "CC(C)Oc1ccc(cc1)C2=CC(=O)c3c(O)c(O)c(OC(C)C)cc3O2"}, {"compound_id": 3446114, "pref_name": "4-BENZOYL-1-(4-PENTYLCARBAMOYL-PHENYL)-5-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID PENTYLAMIDE", "inchikey": "GWKXFXCLYSPZGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H38N4O3/c1-3-5-13-23-35-33(40)27-19-21-28(22-20-27)38-31(25-15-9-7-10-16-25)29(32(39)26-17-11-8-12-18-26)30(37-38)34(41)36-24-14-6-4-2/h7-12,15-22H,3-6,13-14,23-24H2,1-2H3,(H,35,40)(H,36,41)", "smiles": "CCCCCNC(=O)c1ccc(cc1)n2nc(C(=O)NCCCCC)c(C(=O)c3ccccc3)c2c4ccccc4"}, {"compound_id": 3439188, "pref_name": "N-(4-((3-BUTYL-5-(2-NITROBENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "IJEBBPAASLZULC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N9O3S/c1-2-3-12-25-30-33-28(41-18-20-8-4-7-11-24(20)37(39)40)36(25)17-19-13-15-21(16-14-19)29-27(38)23-10-6-5-9-22(23)26-31-34-35-32-26/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,29,38)(H,31,32,34,35)", "smiles": "CCCCc1nnc(SCc2ccccc2[N+](=O)[O-])n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3432108, "pref_name": "7-(4-METHOXYBENZOYLOXY)COUMARIN", "inchikey": "QPKRPRWNMZLECG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O5/c1-20-13-6-3-12(4-7-13)17(19)21-14-8-2-11-5-9-16(18)22-15(11)10-14/h2-10H,1H3", "smiles": "COc1ccc(cc1)C(=O)Oc2ccc3C=CC(=O)Oc3c2"}, {"compound_id": 3221013, "pref_name": "4-TOLUENESULFONAMIDE", "inchikey": "LMYRWZFENFIFIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)", "smiles": "CC1=CC=C(C=C1)S(=O)(=O)N"}, {"compound_id": 3451432, "pref_name": "4-(1-(4-NITROPHENYL)-1H-PYRAZOL-4-YL)PYRIDINE", "inchikey": "SUKBXICEXFBKHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N4O2/c19-18(20)14-3-1-13(2-4-14)17-10-12(9-16-17)11-5-7-15-8-6-11/h1-10H", "smiles": "[O-][N+](=O)c1ccc(cc1)n2cc(cn2)c3ccncc3"}, {"compound_id": 3240191, "pref_name": "1,3-BENZENEDICARBOXYLIC ACID, 5-[2-[1-[[(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)AMINO]CARBONYL]-2-OXOPROPYL]DIAZENYL]-, 1,3-DIMETHYL ESTER", "inchikey": "IHRACTUONPFMSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N5O7/c1-10(27)17(18(28)22-13-4-5-15-16(9-13)24-21(31)23-15)26-25-14-7-11(19(29)32-2)6-12(8-14)20(30)33-3/h4-9,17H,1-3H3,(H,22,28)(H2,23,24,31)", "smiles": "COC(=O)c1cc(cc(c1)C(=O)OC)N=NC(C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1"}, {"compound_id": 3458720, "pref_name": "KUWANONU", "inchikey": "CZVSHXUUSIQWSO-LZYBPNLTSA-N", "inchi": "InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-9-17-10-19(20(28)13-23(17)31-4)24-14-22(30)26-21(29)11-18(27)12-25(26)32-24/h6,8,10-13,24,27-29H,5,7,9,14H2,1-4H3/b16-8+", "smiles": "COc1cc(O)c(cc1C\\C=C(/C)\\CCC=C(C)C)C2CC(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 3258487, "pref_name": "4,4',4''-METHYLIDYNETRISPHENOL", "inchikey": "WFCQTAXSWSWIHS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H16O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,19-22H", "smiles": "OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)C3=CC=C(O)C=C3"}, {"compound_id": 3442712, "pref_name": "6-(2'-PHENYL-1H-INDOL-3'-YL)-4-OXO-1,2,3,4-TETRAHYDRO-2-THIOXOPYRIMIDIN-5-CARBONITRILE", "inchikey": "YKZFOIODFXHIMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12N4OS/c20-10-13-17(22-19(25)23-18(13)24)15-12-8-4-5-9-14(12)21-16(15)11-6-2-1-3-7-11/h1-9,21H,(H2,22,23,24,25)", "smiles": "O=C1NC(=S)NC(=C1C#N)c2c([nH]c3ccccc23)c4ccccc4"}, {"compound_id": 3211665, "pref_name": "ALIBENDOL", "inchikey": "UMJHTFHIQDEGKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17)", "smiles": "COc1c(O)c(cc(CC=C)c1)C(=O)NCCO"}, {"compound_id": 3446315, "pref_name": "(S)-1-BENZYL-3-(4-BUTYLPHENYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "TYLIBYHOKOITGW-UHZLQASHSA-N", "inchi": "InChI=1S/C29H36N2O6/c1-5-6-10-19-13-15-21(16-14-19)31-23(32)17-22(30(28(31)33)18-20-11-8-7-9-12-20)24-25(34-4)26-27(35-24)37-29(2,3)36-26/h7-9,11-16,22,24-27H,5-6,10,17-18H2,1-4H3/t22-,24+,25-,26+,27+/m0/s1", "smiles": "CCCCc1ccc(cc1)N2C(=O)C[C@@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)N(Cc5ccccc5)C2=O"}, {"compound_id": 3256841, "pref_name": "3-ETHYL-2,7-DIMETHYLOCTANE", "inchikey": "XEMFRSYZKNPRTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26/c1-6-12(11(4)5)9-7-8-10(2)3/h10-12H,6-9H2,1-5H3", "smiles": "CCC(CCCC(C)C)C(C)C"}, {"compound_id": 3246039, "pref_name": "7-THIABICYCLO[2.2.1]HEPTANE, 1-METHYL-4-(1-METHYLETHYL)-", "inchikey": "PUQONFDEJWVBAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18S/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3/t9-,10+", "smiles": "CC(C)C12CCC(C)(CC1)S2"}, {"compound_id": 3261017, "pref_name": "N-ETHYLCARBAZOLE-3-CARBALDEHYDE DIPHENYLHYDRAZONE", "inchikey": "CEAPHJPESODIQL-UHFFFAOYSA-N", "inchi": "InChI=1/C27H23N3/c1-2-29-26-16-10-9-15-24(26)25-19-21(17-18-27(25)29)20-28-30(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20H,2H2,1H3", "smiles": "N(=CC1=CC=C2C(=C1)C=3C=CC=CC3N2CC)N(C=4C=CC=CC4)C=5C=CC=CC5"}, {"compound_id": 3456579, "pref_name": "N-(5-(4-TERT-BUTYLPHENYL)-1,3,4-THIADIAZOL-2-YL)-2,6-DIMETHOXYBENZAMIDE", "inchikey": "LZJDIJKQLJONIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O3S/c1-21(2,3)14-11-9-13(10-12-14)19-23-24-20(28-19)22-18(25)17-15(26-4)7-6-8-16(17)27-5/h6-12H,1-5H3,(H,22,24,25)", "smiles": "COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccc(cc3)C(C)(C)C"}, {"compound_id": 3436311, "pref_name": "4-(3-(4-FLUOROPHENYL)-4-{[2-(4-PHENYL-1,3-THIAZOL-2-YL)HYDRAZONO]-METHYL}-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "UYZSHKMXZXTJCO-CCVNUDIWSA-N", "inchi": "InChI=1S/C25H19FN6O2S2/c26-20-8-6-18(7-9-20)24-19(15-32(31-24)21-10-12-22(13-11-21)36(27,33)34)14-28-30-25-29-23(16-35-25)17-4-2-1-3-5-17/h1-16H,(H,29,30)(H2,27,33,34)/b28-14+", "smiles": "NS(=O)(=O)c1ccc(cc1)n2cc(\\C=N\\Nc3nc(cs3)c4ccccc4)c(n2)c5ccc(F)cc5"}, {"compound_id": 3193043, "pref_name": "FENTHION", "inchikey": "PNVJTZOFSHSLTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3", "smiles": "COP(=S)(OC)OC1=CC(C)=C(SC)C=C1"}, {"compound_id": 3427921, "pref_name": "4-(3-TRIFLUOROMETHYL-5H-ISOTHIOCHROMENO[4,3-C]PYRAZOL-1-YL)-BENZENESULFONAMIDE ", "inchikey": "FOTJKGZGHZQSLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F3N3O2S2/c18-17(19,20)16-15-14(13-4-2-1-3-10(13)9-26-15)23(22-16)11-5-7-12(8-6-11)27(21,24)25/h1-8H,9H2,(H2,21,24,25)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3SCc4ccccc4c23)C(F)(F)F"}, {"compound_id": 3202398, "pref_name": "3-(4-BENZOYL-3-HYDROXYPHENOXY)-2-HYDROXYPROPYL METHACRYLATE", "inchikey": "FCRMARSNWJWNPW-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20O6/c1-13(2)20(24)26-12-15(21)11-25-16-8-9-17(18(22)10-16)19(23)14-6-4-3-5-7-14/h3-10,15,21-22H,1,11-12H2,2H3", "smiles": "O=C(OCC(O)COC1=CC=C(C(O)=C1)C(=O)C=2C=CC=CC2)C(=C)C"}, {"compound_id": 3243785, "pref_name": "ETHYL 3-BROMO-2-OXOCYCLOHEXANECARBOXYLATE", "inchikey": "VKCMWLOBUILIOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13BrO3/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h6-7H,2-5H2,1H3", "smiles": "O=C(OCC)C1C(=O)C(Br)CCC1"}, {"compound_id": 3206306, "pref_name": "2-AMINO-5-[(3-CARBOXY-4-IMINO-2,5-CYCLOHEXADIEN-1-YLIDENE)(4-METHOXYPHENYL)METHYL]BENZOIC ACID MONOHYDROCHLORIDE", "inchikey": "NOGGZRFOTRDGBS-UHFFFAOYSA-N", "inchi": "InChI=1/C22H18N2O5.ClH/c1-29-15-6-2-12(3-7-15)20(13-4-8-18(23)16(10-13)21(25)26)14-5-9-19(24)17(11-14)22(27)28;/h2-11,23H,24H2,1H3,(H,25,26)(H,27,28);1H", "smiles": "Cl.O=C(O)C1=CC(C=CC1=N)=C(C2=CC=C(OC)C=C2)C3=CC=C(N)C(=C3)C(=O)O"}, {"compound_id": 3449364, "pref_name": "1-TERT-BUTYL-3-METHYL-6-PHENYLPYRAZOLO[3,4-D][1,3]THIAZIN-4(1H)-ONE", "inchikey": "SCFWZGAQIUBGNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3OS/c1-10-12-13(19(18-10)16(2,3)4)17-14(21-15(12)20)11-8-6-5-7-9-11/h5-9H,1-4H3", "smiles": "Cc1nn(c2N=C(SC(=O)c12)c3ccccc3)C(C)(C)C"}, {"compound_id": 3451218, "pref_name": "2-(2-BROMOPHENYL)-5-[4-(1H-PYRROL-1-YL)PHENYL]-1,3,4-OXADIAZOLE", "inchikey": "ZRWJAFJBNFRVNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BrN3O/c19-16-6-2-1-5-15(16)18-21-20-17(23-18)13-7-9-14(10-8-13)22-11-3-4-12-22/h1-12H", "smiles": "Brc1ccccc1c2oc(nn2)c3ccc(cc3)n4cccc4"}, {"compound_id": 3255225, "pref_name": "1-BUTYL 9-(SULPHONATOOXY)OCTADECANOATE", "inchikey": "AVTJBWDHTDGIIG-UHFFFAOYSA-M", "inchi": "InChI=1/C22H44O6S/c1-3-5-7-8-9-11-14-17-21(28-29(24,25)26)18-15-12-10-13-16-19-22(23)27-20-6-4-2/h21H,3-20H2,1-2H3,(H,24,25,26)/p-1", "smiles": "CCCCCCCCCC(CCCCCCCC(=O)OCCCC)OS(=O)(=O)[O-]"}, {"compound_id": 3202862, "pref_name": "1-(2-CHLOROPHENYL)-3-METHYL-1H-PYRAZOLE-4,5-DIONE 4-[(4-DODECYLPHENYL)HYDRAZONE]", "inchikey": "WREJJGGTDCJNFA-UHFFFAOYSA-N", "inchi": "InChI=1/C28H37ClN4O/c1-3-4-5-6-7-8-9-10-11-12-15-23-18-20-24(21-19-23)30-31-27-22(2)32-33(28(27)34)26-17-14-13-16-25(26)29/h13-14,16-21,30H,3-12,15H2,1-2H3", "smiles": "O=C1C(=NNC2=CC=C(C=C2)CCCCCCCCCCCC)C(=NN1C=3C=CC=CC3Cl)C"}, {"compound_id": 3439835, "pref_name": "3-BROMO-N-(3-((E)-3-(3-BROMO-2,4,6-TRIMETHOXYPHENYL)ACRYLOYL)PHENYL)BENZAMIDE", "inchikey": "PSZRUCDURKHJLY-ZHACJKMWSA-N", "inchi": "InChI=1S/C25H21Br2NO5/c1-31-21-14-22(32-2)23(27)24(33-3)19(21)10-11-20(29)15-6-5-9-18(13-15)28-25(30)16-7-4-8-17(26)12-16/h4-14H,1-3H3,(H,28,30)/b11-10+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)c(OC)c1Br"}, {"compound_id": 3249933, "pref_name": "SAGANDIPINE", "inchikey": "MYLZIUBJXKJTQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31FN2O5/c1-17-23(26(31)33-3)25(21-9-5-6-10-22(21)28)24(18(2)29-17)27(32)34-16-20-12-11-19(35-20)15-30-13-7-4-8-14-30/h5-6,9-12,23,25H,4,7-8,13-16H2,1-3H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccccc2F)C(=O)OCc3oc(CN4CCCCC4)cc3)C"}, {"compound_id": 3238005, "pref_name": "BIS(1H,1H-PERFLUOROOCT-1-YL)AMINE", "inchikey": "FTLIVFJKISSELN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H5F30N/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2-4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46/h47H,1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3237406, "pref_name": "1,4,7-TRIOXACYCLOUNDECANE-8,11-DIONE", "inchikey": "QKQPBZPCABVALD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O5/c9-7-1-2-8(10)13-6-4-11-3-5-12-7/h1-6H2", "smiles": "O=C1OCCOCCOC(=O)CC1"}, {"compound_id": 3428108, "pref_name": "2-(2-CARBOXY-4-{2-[4-(3-HYDROXY-2-METHYLOXYCARBONYLPHENOXY)BUTYLCARBAMOYL]-2-METHYLCARBOXAMIDOETHYL}PHENOXY)ACETIC ACID ", "inchikey": "RQANDSXESTWXAJ-SFHVURJKSA-N", "inchi": "InChI=1S/C26H30N2O11/c1-15(29)28-18(13-16-8-9-20(39-14-22(31)32)17(12-16)25(34)35)24(33)27-10-3-4-11-38-21-7-5-6-19(30)23(21)26(36)37-2/h5-9,12,18,30H,3-4,10-11,13-14H2,1-2H3,(H,27,33)(H,28,29)(H,31,32)(H,34,35)/t18-/m0/s1", "smiles": "COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OCC(=O)O)c(c2)C(=O)O)NC(=O)C"}, {"compound_id": 3260632, "pref_name": "THREO-3-HYDROXY-DL-ASPARTIC ACID", "inchikey": "YYLQUHNPNCGKJQ-RJIDHLEBSA-N", "inchi": "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)", "smiles": "O=C(O)C(N)[C@@H](O)C(O)=O"}, {"compound_id": 3195326, "pref_name": "6-(HEPTYLTHIO)-1H-PURINE", "inchikey": "AJMDBPAFRPBUDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N4S/c1-2-3-4-5-6-7-17-12-10-11(14-8-13-10)15-9-16-12/h8-9H,2-7H2,1H3,(H,13,14,15,16)", "smiles": "CCCCCCCSc1ncnc2c1[nH]cn2"}, {"compound_id": 3193217, "pref_name": "4-FLUORO-2-NITROBENZALDEHYDE", "inchikey": "ORCGMGUNVGVHDN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4FNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-4H", "smiles": "O=CC1=CC=C(F)C=C1[N+](=O)[O-]"}, {"compound_id": 3256879, "pref_name": "DIETHYL DIPROPYLMALONATE", "inchikey": "NNDOHYGFLASMFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-10H2,1-4H3", "smiles": "CCCC(CCC)(C(=O)OCC)C(=O)OCC"}, {"compound_id": 2322333, "pref_name": "FLUOROMETHYLCHOLINE", "inchikey": "TYUACEBEGBGGMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15FNO/c1-8(2,3)4-5-9-6-7/h4-6H2,1-3H3/q+1", "smiles": "C[N+](C)(C)CCOCF"}, {"compound_id": 3436712, "pref_name": "BETA-PHENYLETHYLIDENE HYDRAZINE", "inchikey": "RUZSWLOEFLRSGJ-JXMROGBWSA-N", "inchi": "InChI=1S/C8H10N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,7H,6,9H2/b10-7+", "smiles": "N\\N=C\\Cc1ccccc1"}, {"compound_id": 3218149, "pref_name": "(4-BROMOBUT-1-ENYL)CYCLOPROPANE", "inchikey": "KFBVGNXBGNALRF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11Br/c8-6-2-1-3-7-4-5-7/h1,3,7H,2,4-6H2", "smiles": "BrCCC=CC1CC1"}, {"compound_id": 3430457, "pref_name": "GAERTNEROSIDE", "inchikey": "HGHZVZYRYYMUTI-WGYUZEAXSA-N", "inchi": "InChI=1S/C26H28O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-21,24-25,27-32H,9H2,1H3/t13-,16-,17-,18?,19-,20+,21-,24-,25+,26-/m1/s1", "smiles": "COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1C=C[C@]34OC(=O)C(=C4)C(O)c5ccc(O)cc5"}, {"compound_id": 3446749, "pref_name": "(2S,2'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-(4-CHLOROPHENYL)THIAZOLIDIN-4-ONE)", "inchikey": "DTWJBOBEYMDGMO-ACHIHNKUSA-N", "inchi": "InChI=1S/C32H26Cl2N2O2S2/c33-25-11-7-23(8-12-25)31-35(29(37)19-39-31)27-15-3-21(4-16-27)1-2-22-5-17-28(18-6-22)36-30(38)20-40-32(36)24-9-13-26(34)14-10-24/h3-18,31-32H,1-2,19-20H2/t31-,32-/m0/s1", "smiles": "Clc1ccc(cc1)[C@@H]2SCC(=O)N2c3ccc(CCc4ccc(cc4)N5[C@@H](SCC5=O)c6ccc(Cl)cc6)cc3"}, {"compound_id": 3201148, "pref_name": "2-AMINO-3-METHYLPENTAN-1-OL", "inchikey": "VTQHAQXFSHDMHT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15NO/c1-3-5(2)6(7)4-8/h5-6,8H,3-4,7H2,1-2H3", "smiles": "OCC(N)C(C)CC"}, {"compound_id": 3238391, "pref_name": "17-HYDROXYPREGNA-4,9(11)-DIENE-3,20-DIONE 17-ACETATE", "inchikey": "PMKJTWXWJLVKNH-PMAMDCHESA-N", "inchi": "InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h8,13,18,20H,5-7,9-12H2,1-4H3/t18-,20+,21+,22+,23+/m1/s1", "smiles": "CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)C"}, {"compound_id": 3218258, "pref_name": "N-[3-(DIMETHOXYMETHYLSILYL)-2-METHYLPROPYL]ETHYLENEDIAMINE", "inchikey": "HXDMXWXYZHDHLS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H24N2O2Si/c1-9(7-11-6-5-10)8-14(4,12-2)13-3/h9,11H,5-8,10H2,1-4H3", "smiles": "O(C)[Si](OC)(C)CC(C)CNCCN"}, {"compound_id": 3440314, "pref_name": "N',N'-DIMETHYLBENZOHYDRAZIDE", "inchikey": "SAZLDIOOLPORPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O/c1-11(2)10-9(12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)", "smiles": "CN(C)NC(=O)c1ccccc1"}, {"compound_id": 3224845, "pref_name": "DIETHYL (BENZYLOXY)METHYLMALONATE", "inchikey": "AYFIAOGBVMPSAE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O5/c1-4-18-13(16)15(3,14(17)19-5-2)20-11-12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3", "smiles": "O=C(OCC)C(OCC=1C=CC=CC1)(C(=O)OCC)C"}, {"compound_id": 3236522, "pref_name": "FLUOROETHANE", "inchikey": "UHCBBWUQDAVSMS-UHFFFAOYSA-N", "inchi": "InChI=1/C2H5F/c1-2-3/h2H2,1H3", "smiles": "FCC"}, {"compound_id": 3246366, "pref_name": "3-(PROPYLTHIO)PROPENE", "inchikey": "JMLIYQJQKZYHDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3", "smiles": "CCCSCC=C"}, {"compound_id": 3453774, "pref_name": "5-(ISOBUTYLTHIO)-1,3,4-THIADIAZOL-2-YL METHANESULFONATE", "inchikey": "JXAMFLJUHBMQGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O3S3/c1-5(2)4-13-7-9-8-6(14-7)12-15(3,10)11/h5H,4H2,1-3H3", "smiles": "CC(C)CSc1nnc(OS(=O)(=O)C)s1"}, {"compound_id": 3262019, "pref_name": "BIS(3-AMINOPROPYL)[3-[[2-HYDROXY-3-[[(2-METHOXYPHENYL)AMINO]CARBONYL]-1-NAPHTHYL]AZO]-4-METHOXYBENZYL]METHYLAMMONIUM CHLORIDE", "inchikey": "ZYSPBVNAHXGHFC-UHFFFAOYSA-N", "inchi": "InChI=1/C33H40N6O4.ClH/c1-39(18-8-16-34,19-9-17-35)22-23-14-15-30(43-3)28(20-23)37-38-31-25-11-5-4-10-24(25)21-26(32(31)40)33(41)36-27-12-6-7-13-29(27)42-2;/h4-7,10-15,20-21H,8-9,16-19,22,34-35H2,1-3H3,(H-,36,37,40,41);1H", "smiles": "[Cl-].O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4OC)C[N+](C)(CCCN)CCCN)=C2O"}, {"compound_id": 2124629, "pref_name": "METHOXAMINE HYDROCHLORIDE", "inchikey": "YGRFXPCHZBRUKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3.ClH/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3;/h4-7,11,13H,12H2,1-3H3;1H", "smiles": "COc1ccc(OC)c(C(O)C(C)N)c1.Cl"}, {"compound_id": 3214496, "pref_name": "5-SULFOOXYMETHYLFURFURAL", "inchikey": "WVMJEBICTINBRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O6S/c7-3-5-1-2-6(12-5)4-11-13(8,9)10/h1-3H,4H2,(H,8,9,10)", "smiles": "c1cc(COS(=O)(=O)O)oc1C=O"}, {"compound_id": 3208136, "pref_name": "ENVIOMYCINE", "inchikey": "HPWIIERXAFODPP-GHBBWTPBSA-N", "inchi": "InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/b13-7-/t10-,11-,12+,14+,15+,16-,18+/m1/s1", "smiles": "C1CN=C(N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=CNC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H]([C@@H](CCN)O)N)N"}, {"compound_id": 2133842, "pref_name": "SULBACTAM SODIUM", "inchikey": "NKZMPZCWBSWAOX-IBTYICNHSA-M", "inchi": "InChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1/t5-,6+;/m1./s1", "smiles": "CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]"}, {"compound_id": 3206514, "pref_name": "3-(METHYLTHIO)HEXAN-1-OL", "inchikey": "JSASXSHMJYRPCM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3", "smiles": "OCCC(SC)CCC"}, {"compound_id": 3192839, "pref_name": "N-ETHYL-N-[2-(PHOSPHONOOXY)ETHYL]PERFLUOROOCTANESULFONAMIDE DIAMMONIUM SALT", "inchikey": "QANWDYJVELNYTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11F17NO6PS.2H3N/c1-2-30(3-4-36-37(31,32)33)38(34,35)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27;;/h2-4H2,1H3,(H2,31,32,33);2*1H3", "smiles": "[NH4+].[NH4+].CCN(CCOP([O-])([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3252635, "pref_name": "METHYL CYCLOPENTYLPHENYLGLYCOLATE", "inchikey": "FGMUSNHTKNGVQD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O3/c1-17-13(15)14(16,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12,16H,5-6,9-10H2,1H3", "smiles": "O=C(OC)C(O)(C=1C=CC=CC1)C2CCCC2"}, {"compound_id": 3451796, "pref_name": "4-((4-METHYL-3-PHENYLPIPERAZIN-1-YL)METHYL)-3-P-TOLYL-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "IAFBWXVXYYFROG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O2/c1-16-8-10-18(11-9-16)25-20(21(26)27-22-25)15-24-13-12-23(2)19(14-24)17-6-4-3-5-7-17/h3-11,19H,12-15H2,1-2H3", "smiles": "CN1CCN(Cc2c([O-])on[n+]2c3ccc(C)cc3)CC1c4ccccc4"}, {"compound_id": 3202364, "pref_name": "2-(BIPHENYL-4-YL)-5-PHENYLOXAZOLE", "inchikey": "RQGVWYIZAUHBBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO/c1-3-7-16(8-4-1)17-11-13-19(14-12-17)21-22-15-20(23-21)18-9-5-2-6-10-18/h1-15H", "smiles": "o1c(cnc1c1ccc(cc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3455689, "pref_name": "N-(BENZYLOXY)-2-((5-METHYL-4,5-DIHYDROISOXAZOL-3-YL)METHYLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "QNQRLCYHHKDIDY-XMHGGMMESA-N", "inchi": "InChI=1S/C15H16N4O3/c1-11-7-13(18-22-11)9-17-15(20)14(8-16)19-21-10-12-5-3-2-4-6-12/h2-6,11H,7,9-10H2,1H3,(H,17,20)/b19-14+", "smiles": "CC1CC(=NO1)CNC(=O)\\C(=N\\OCc2ccccc2)\\C#N"}, {"compound_id": 3238157, "pref_name": "ABSCISIC ACID", "inchikey": "JLIDBLDQVAYHNE-WEYXYWBQSA-N", "inchi": "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+", "smiles": "CC1=CC(=O)CC(C1(/C=C/C(=C/C(=O)O)/C)O)(C)C"}, {"compound_id": 3195016, "pref_name": "N-{4-[2-(4-AMINOPHENYL)DIAZEN-1-YL]-3-METHYLPHENYL}-2,3,4,5-TETRACHLORO-6-CYANOBENZAMIDE", "inchikey": "YCZPFUMOBKHTNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13Cl4N5O/c1-10-8-13(6-7-15(10)30-29-12-4-2-11(27)3-5-12)28-21(31)16-14(9-26)17(22)19(24)20(25)18(16)23/h2-8H,27H2,1H3,(H,28,31)", "smiles": "Cc1cc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C#N)ccc1N=Nc1ccc(N)cc1"}, {"compound_id": 3254902, "pref_name": "METHYL 2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1-CARBOXYLATE", "inchikey": "NVAGRWXDIIKUBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h6,9H,5,7H2,1-4H3", "smiles": "COC(=O)C1C(C)=CCCC1(C)C"}, {"compound_id": 3249486, "pref_name": "THIENO[3,4-D]PYRIMIDIN-4(1H)-ONE, 5,7-DIHYDRO-2-METHYL-", "inchikey": "XBDCXZUSBJYHEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2OS/c1-4-8-6-3-11-2-5(6)7(10)9-4/h2-3H2,1H3,(H,8,9,10)", "smiles": "Cc1nc(=O)c2c(CSC2)[nH]1"}, {"compound_id": 3216655, "pref_name": "2-\u200b{[2-\u200b(TRIETHOXYSILYL)\u200bPROPOXY]\u200bMETHYL]}OXIRANE", "inchikey": "LZFQRUUGQJDNFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O5Si/c1-5-13-12(15-9-11-8-14-11)10-18(4,16-6-2)17-7-3/h11-12H,5-10H2,1-4H3", "smiles": "CCOC(C[Si](C)(OCC)OCC)OCC1CO1"}, {"compound_id": 2324207, "pref_name": "ORE-1001", "inchikey": "NTCCRGGIJNDEAB-IRXDYDNUSA-N", "inchi": "InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1", "smiles": "CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O"}, {"compound_id": 3228518, "pref_name": "N-(2-AMINOETHYL)-5-[(5-FLUORO-2-OXO-2,3-DIHYDRO-1H-INDOL-3-YLIDENE)METHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE", "inchikey": "MUXSMSOGTBJZDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19FN4O2/c1-9-15(22-10(2)16(9)18(25)21-6-5-20)8-13-12-7-11(19)3-4-14(12)23-17(13)24/h3-4,7-8,22H,5-6,20H2,1-2H3,(H,21,25)(H,23,24)", "smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN"}, {"compound_id": 3245705, "pref_name": "BUTANEDIOIC ACID, BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDINYL) ESTER", "inchikey": "GOJOVSYIGHASEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40N2O4/c1-19(2)11-15(12-20(3,4)23-19)27-17(25)9-10-18(26)28-16-13-21(5,6)24-22(7,8)14-16/h15-16,23-24H,9-14H2,1-8H3", "smiles": "CC1(C)CC(CC(C)(C)N1)OC(=O)CCC(=O)OC1CC(C)(C)NC(C)(C)C1"}, {"compound_id": 3198116, "pref_name": "D-GLUCITOL MONO(12-HYDROXYSTEARATE)", "inchikey": "IGIPFDRIGNFVLG-GYCSINLISA-N", "inchi": "InChI=1/C24H48O8/c1-2-3-4-11-14-19(26)15-12-9-7-5-6-8-10-13-16-22(29)32-18-21(28)24(31)23(30)20(27)17-25/h19-21,23-28,30-31H,2-18H2,1H3", "smiles": "O=C(OCC(O)C(O)C(O)C(O)CO)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3428817, "pref_name": "12-(2-(1-(3-PHENOXYPROPYL)-1H-INDOL-3-YL)ACETAMIDO)DODECANOIC ACID ", "inchikey": "JHIFZKHAPGQZHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H42N2O4/c34-30(32-21-14-7-5-3-1-2-4-6-11-20-31(35)36)24-26-25-33(29-19-13-12-18-28(26)29)22-15-23-37-27-16-9-8-10-17-27/h8-10,12-13,16-19,25H,1-7,11,14-15,20-24H2,(H,32,34)(H,35,36)", "smiles": "OC(=O)CCCCCCCCCCCNC(=O)Cc1cn(CCCOc2ccccc2)c3ccccc13"}, {"compound_id": 3260859, "pref_name": "CILOBAMINE", "inchikey": "MQILJMOEUMZBHK-BRXCMPCDSA-N", "inchi": "InChI=1S/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3/t11?,12?,16-,17-/m0/s1", "smiles": "CC(C)N[C@H]1C2CCC(CC2)[C@]1(O)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3258688, "pref_name": "7-CHLORO-5-(2-CHLOROPHENYL)-1,3-DIHYDRO-2-OXO-2H-1,4-BENZODIAZEPIN-3-YL ACETATE", "inchikey": "CYDZMDOLVUBPNL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12Cl2N2O3/c1-9(22)24-17-16(23)20-14-7-6-10(18)8-12(14)15(21-17)11-4-2-3-5-13(11)19/h2-8,17H,1H3,(H,20,23)", "smiles": "O=C(OC1N=C(C=2C=CC=CC2Cl)C=3C=C(Cl)C=CC3NC1=O)C"}, {"compound_id": 3459898, "pref_name": "7'-AMINO-1-(2-BROMOETHYL)-2,2'-DIOXO-4'-THIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE", "inchikey": "JULYXPNIORNRKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12BrN5O3S/c18-5-6-23-10-4-2-1-3-8(10)17(15(23)24)9(7-19)12(20)26-13-11(17)14(27)22-16(25)21-13/h1-4H,5-6,20H2,(H2,21,22,25,27)", "smiles": "NC1=C(C#N)C2(C(=O)N(CCBr)c3ccccc23)C4=C(NC(=O)NC4=S)O1"}, {"compound_id": 3208392, "pref_name": "1-METHYLCYCLOPROPANECARBOXYLIC ACID", "inchikey": "DIZKLZKLNKQFGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-5(2-3-5)4(6)7/h2-3H2,1H3,(H,6,7)", "smiles": "CC1(CC1)C(=O)O"}, {"compound_id": 3439193, "pref_name": "METHYL 2-((4-(4-(2-(1H-TETRAZOL-5-YL)BENZAMIDO)BENZYL)-5-BUTYL-4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL)BENZOATE", "inchikey": "RGYWXVTXVOTVKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30N8O3S/c1-3-4-13-26-32-35-30(42-19-21-9-5-6-10-23(21)29(40)41-2)38(26)18-20-14-16-22(17-15-20)31-28(39)25-12-8-7-11-24(25)27-33-36-37-34-27/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,31,39)(H,33,34,36,37)", "smiles": "CCCCc1nnc(SCc2ccccc2C(=O)OC)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3240726, "pref_name": "SUCCINIMIDO (S)-2-[(TERT-BUTOXYCARBONYL)AMINO]PROPIONATE", "inchikey": "COMUWNFVTWKSDT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N2O6/c1-7(13-11(18)19-12(2,3)4)10(17)20-14-8(15)5-6-9(14)16/h7H,5-6H2,1-4H3,(H,13,18)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)ON1C(=O)CCC1=O)C"}, {"compound_id": 3223815, "pref_name": "N-ISOPENTYL-4-[[4-(TRIFLUOROMETHYL)BENZOTHIAZOL-2-YL]AZO]-2,5-XYLIDINE", "inchikey": "UKZDNRGTNGNYEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N4S/c1-5-13(4)24-15-9-12(3)16(10-11(15)2)26-27-19-25-18-14(20(21,22)23)7-6-8-17(18)28-19/h6-10,13,24H,5H2,1-4H3", "smiles": "CCC(C)Nc1cc(C)c(cc1C)N=Nc2sc3cccc(c3n2)C(F)(F)F"}, {"compound_id": 3442352, "pref_name": "(3-CHLOROPHENYL)(DIMETHOXYPHOSPHORYL)METHYL 2-(3-(TRIFLUOROMETHYL)PHENOXY)ACETATE", "inchikey": "NGRDPXBZMGDVFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClF3O6P/c1-25-29(24,26-2)17(12-5-3-7-14(19)9-12)28-16(23)11-27-15-8-4-6-13(10-15)18(20,21)22/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(c1)C(F)(F)F)c2cccc(Cl)c2"}, {"compound_id": 3211395, "pref_name": "PEG-14EO", "inchikey": "IPVHOLGRGKTFCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O14/c1-2-30-5-6-32-9-10-34-13-14-36-17-18-38-21-22-40-25-26-42-28-27-41-24-23-39-20-19-37-16-15-35-12-11-33-8-7-31-4-3-29/h29H,2-28H2,1H3", "smiles": "CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2127631, "pref_name": "OPROZOMIB", "inchikey": "SWZXEVABPLUDIO-WSZYKNRRSA-N", "inchi": "InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,25+/m0/s1", "smiles": "COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1"}, {"compound_id": 3253255, "pref_name": "2,2-BIS(TRIFLUOROMETHYL)PERFLUOROPROPANE", "inchikey": "GLSWXDROFHXXOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F12/c6-2(7,8)1(3(9,10)11,4(12,13)14)5(15,16)17", "smiles": "FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3452208, "pref_name": "(R)-2-BUTYL-N1-[(S)-1-[4-(5-FLUOROPYRIDIN-2-YLCARBAMOYL)OXAZOL-2-YL]-2-METHYLPROPYL]-N4-HYDROXY-SUCCINAMIDE", "inchikey": "HHEOKFBRXLLBEO-ACJLOTCBSA-N", "inchi": "InChI=1S/C21H28FN5O5/c1-4-5-6-13(9-17(28)27-31)19(29)26-18(12(2)3)21-24-15(11-32-21)20(30)25-16-8-7-14(22)10-23-16/h7-8,10-13,18,31H,4-6,9H2,1-3H3,(H,26,29)(H,27,28)(H,23,25,30)/t13-,18+/m1/s1", "smiles": "CCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)c1occ(n1)C(=O)Nc2ccc(F)cn2"}, {"compound_id": 3443054, "pref_name": "1-CYCLOPROPRYL-6-FLUORO-1,4-DIHYDRO-4-OXO-7-CHLORO-3-[-N-(BENZYLIDINE HYDRAZINYL)-CARBONYL]QUINOLINE", "inchikey": "SBTFBNHLJUSOST-RMORIDSASA-N", "inchi": "InChI=1S/C20H15ClFN3O2/c21-16-9-18-14(8-17(16)22)19(26)15(11-25(18)13-6-7-13)20(27)24-23-10-12-4-2-1-3-5-12/h1-5,8-11,13H,6-7H2,(H,24,27)/b23-10-", "smiles": "Fc1cc2C(=O)C(=CN(C3CC3)c2cc1Cl)C(=O)N\\N=C/c4ccccc4"}, {"compound_id": 3247540, "pref_name": "2-HYDROXY-2-METHYLPROPYL PIPERAZINE-1-CARBOXYLATE", "inchikey": "BEBULARNHRENRL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18N2O3/c1-9(2,13)7-14-8(12)11-5-3-10-4-6-11/h10,13H,3-7H2,1-2H3", "smiles": "O=C(OCC(O)(C)C)N1CCNCC1"}, {"compound_id": 3444594, "pref_name": "N-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)CINNAMAMIDE", "inchikey": "WTODXQPPZQLRQL-JXMROGBWSA-N", "inchi": "InChI=1S/C19H16N2O2/c1-13-11-19(23)21-17-12-15(8-9-16(13)17)20-18(22)10-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,20,22)(H,21,23)/b10-7+", "smiles": "CC1=CC(=O)Nc2cc(NC(=O)\\C=C\\c3ccccc3)ccc12"}, {"compound_id": 3249290, "pref_name": "GLYCYL-GLYCYL-GLYCYL-GLYCINE", "inchikey": "QMOQBVOBWVNSNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)", "smiles": "NCC(=O)NCC(=O)NCC(=O)NCC(=O)O"}, {"compound_id": 3442478, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-5-(2,2,2-TRIFLUOROETHOXY)-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "JLXRCUNAZLLGTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClF3N4O3/c16-12-3-1-10(7-20-12)8-21-5-6-22-13(26-9-15(17,18)19)4-2-11(14(21)22)23(24)25/h1,3,7,13H,2,4-6,8-9H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(CC1)OCC(F)(F)F"}, {"compound_id": 3250763, "pref_name": "1-[2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL]ETHAN-1-ONE", "inchikey": "BDTJIVUVQRVLLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2O2/c1-9(17)13-7-6-12(8-14(13)16)18-11-4-2-10(15)3-5-11/h2-8H,1H3", "smiles": "CC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1Cl"}, {"compound_id": 3243967, "pref_name": "4-HYDROXYBUTYL 3-AMINO-2-BUTENOATE", "inchikey": "ZYHAPCXGXNLQDF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO3/c1-7(9)6-8(11)12-5-3-2-4-10/h6,10H,2-5,9H2,1H3", "smiles": "O=C(OCCCCO)C=C(N)C"}, {"compound_id": 3211785, "pref_name": "SALVINORIN B", "inchikey": "BLTMVAIOAAGYAR-CEFSSPBYSA-N", "inchi": "InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17-,20-,21-/m0/s1", "smiles": "CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)O)C)C4=COC=C4"}, {"compound_id": 2324110, "pref_name": "PSI-352938", "inchikey": "PVRFQJIRERYGTQ-UYISCHNFSA-N", "inchi": "InChI=1S/C16H23FN5O6P/c1-5-24-13-10-12(20-15(18)21-13)22(7-19-10)14-16(4,17)11-9(26-14)6-25-29(23,28-11)27-8(2)3/h7-9,11,14H,5-6H2,1-4H3,(H2,18,20,21)/t9-,11-,14-,16-,29?/m1/s1", "smiles": "CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OC(C)C)O[C@H]2[C@@]1(C)F"}, {"compound_id": 3430982, "pref_name": "AZADIRACTIN", "inchikey": "FTNJWQUOZFUQQJ-NDAWSKJSSA-N", "inchi": "InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1", "smiles": "COC(=O)[C@@]1(O)OC[C@@]23[C@H](C[C@@H](OC(=O)C)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@H]12)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OC=C[C@]78O)[C@H]34)C(=O)OC)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3456834, "pref_name": "5-(2,3-DICHLORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "SLJWFRORNFZLDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2NO2PS/c1-13-15(16)12-5-8(14-15)6-3-2-4-7(10)9(6)11/h2-4,8H,5H2,1H3,(H,12,16)", "smiles": "COP1(=S)NCC(O1)c2cccc(Cl)c2Cl"}, {"compound_id": 3447043, "pref_name": "2,4-HEPTADIENAL", "inchikey": "SATICYYAWWYRAM-VNKDHWASSA-N", "inchi": "InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+", "smiles": "CC\\C=C\\C=C\\C=O"}, {"compound_id": 3435746, "pref_name": "R(-)-6-[4-(2-FURANYLMETHYLENE)AMINO]PHENYL-5-METHYL-4,5-DIHYDRO-3(2H)-PYRIDAZINONE", "inchikey": "NFKFQFADSRQSIU-JDAJCMJVSA-N", "inchi": "InChI=1S/C16H15N3O2/c1-11-9-15(20)18-19-16(11)12-4-6-13(7-5-12)17-10-14-3-2-8-21-14/h2-8,10-11H,9H2,1H3,(H,18,20)/b17-10+/t11-/m1/s1", "smiles": "C[C@@H]1CC(=O)NN=C1c2ccc(cc2)\\N=C\\c3occc3"}, {"compound_id": 3258753, "pref_name": "ISOPENTYL SULFOXIDE", "inchikey": "WXYDKGMJJFFORR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22OS/c1-9(2)5-7-12(11)8-6-10(3)4/h9-10H,5-8H2,1-4H3", "smiles": "CC(C)CCS(=O)CCC(C)C"}, {"compound_id": 3227461, "pref_name": "OLEYL DIHYDROGEN PHOSPHATE", "inchikey": "MEESPVWIOBCLJW-KTKRTIGZSA-N", "inchi": "InChI=1/C18H37O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21)", "smiles": "OP(=O)(O)OCCCCCCCC/C=CCCCCCCCC"}, {"compound_id": 3208645, "pref_name": "METHYL \u00df-D-RIBOFURANOSIDE", "inchikey": "NALRCAPFICWVAQ-KVTDHHQDSA-N", "inchi": "InChI=1/C6H12O5/c1-10-6-5(9)4(8)3(2-7)11-6/h3-9H,2H2,1H3", "smiles": "OCC1OC(OC)C(O)C1O"}, {"compound_id": 3446721, "pref_name": "2-(2,4-DICHLOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-5-TRIMETHYLSILYL-2-PENTANOL", "inchikey": "BWQSHUJGRGAAKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23Cl2N3OSi/c1-23(2,3)8-4-7-16(22,10-21-12-19-11-20-21)13-5-6-14(17)15(18)9-13/h5-6,9,11-12,22H,4,7-8,10H2,1-3H3", "smiles": "C[Si](C)(C)CCCC(O)(Cn1cncn1)c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3440617, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-6-(4-METHYLPHENYL)-2-PHENYL-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "BTPTYZPUCJSBFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C61H52F2N6O2S2/c1-38-15-29-46(30-16-38)66-58-56(54(42-21-25-44(62)26-22-42)68(64-58)48-11-7-5-8-12-48)72-60(66)50-36-40(19-33-52(50)70-3)35-41-20-34-53(71-4)51(37-41)61-67(47-31-17-39(2)18-32-47)59-57(73-61)55(43-23-27-45(63)28-24-43)69(65-59)49-13-9-6-10-14-49/h5-34,36-37,54-57,60-61H,35H2,1-4H3", "smiles": "COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(N=C4N3c5ccc(C)cc5)c6ccccc6)c7ccc(F)cc7)cc1C8SC9C(N(N=C9N8c%10ccc(C)cc%10)c%11ccccc%11)c%12ccc(F)cc%12"}, {"compound_id": 3217719, "pref_name": "DIMETHYLOXOSTANNANE", "inchikey": "WNVQCJNZEDLILP-UHFFFAOYSA-N", "inchi": "InChI=1/2CH3.O.Sn/h2*1H3;;/rC2H6OSn/c1-4(2)3/h1-2H3", "smiles": "O=[Sn](C)C"}, {"compound_id": 2321036, "pref_name": "ARBUTAMINE", "inchikey": "IIRWWTKISYTTBL-SFHVURJKSA-N", "inchi": "InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1", "smiles": "Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1"}, {"compound_id": 3448778, "pref_name": "4-(3-BROMO-2,6-DIMETHOXYPHENYL)-N-(4-CHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "MNZQJXXCFJROBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrClN2O2S/c1-22-14-8-7-12(18)16(23-2)15(14)13-9-24-17(21-13)20-11-5-3-10(19)4-6-11/h3-9H,1-2H3,(H,20,21)", "smiles": "COc1ccc(Br)c(OC)c1c2csc(Nc3ccc(Cl)cc3)n2"}, {"compound_id": 3436264, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(2-NITROPHENYL)UREA", "inchikey": "OCOBDAROTDIBKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N4O3S/c19-13(15-9-5-1-3-7-11(9)18(20)21)17-14-16-10-6-2-4-8-12(10)22-14/h1-8H,(H2,15,16,17,19)", "smiles": "[O-][N+](=O)c1ccccc1NC(=O)Nc2nc3ccccc3s2"}, {"compound_id": 3441985, "pref_name": "(E/Z)-N'-((1R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-7,7A-DIHYDROISOBENZOFURAN-5(1H,3H,6H)-YLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "CNIAKCJVZJHIPF-SABPEOHLSA-N", "inchi": "InChI=1S/C20H19N3O4/c1-12-15(22-23-18(24)13-4-8-21-9-5-13)3-7-20(2)16(12)19(25)27-17(20)14-6-10-26-11-14/h4-6,8-11,17H,3,7H2,1-2H3,(H,23,24)/b22-15+/t17-,20+/m0/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC/C/1=N\\NC(=O)c4ccncc4"}, {"compound_id": 3197193, "pref_name": "1-ISOBUTYL-4-PIPERIDONE", "inchikey": "KMTASGXMTBUSSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO/c1-8(2)7-10-5-3-9(11)4-6-10/h8H,3-7H2,1-2H3", "smiles": "CC(C)CN1CCC(=O)CC1"}, {"compound_id": 3457561, "pref_name": "N1,N4-BIS(4-IODOPHENYL)-N1,N4-BIS(4-METHYLBENZYL)FUMARAMIDE", "inchikey": "MJWYUXJKKQNHIX-FMQUCBEESA-N", "inchi": "InChI=1S/C32H28I2N2O2/c1-23-3-7-25(8-4-23)21-35(29-15-11-27(33)12-16-29)31(37)19-20-32(38)36(30-17-13-28(34)14-18-30)22-26-9-5-24(2)6-10-26/h3-20H,21-22H2,1-2H3/b20-19+", "smiles": "Cc1ccc(CN(C(=O)\\C=C\\C(=O)N(Cc2ccc(C)cc2)c3ccc(I)cc3)c4ccc(I)cc4)cc1"}, {"compound_id": 3204426, "pref_name": "CYCLOHEXYL CINNAMATE", "inchikey": "GCFAUZGWPDYAJN-VAWYXSNFSA-N", "inchi": "InChI=1/C15H18O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2", "smiles": "O=C(OC1CCCCC1)C=CC=2C=CC=CC2"}, {"compound_id": 2123307, "pref_name": "CANAGLIFLOZIN", "inchikey": "XTNGUQKDFGDXSJ-ZXGKGEBGSA-N", "inchi": "InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1", "smiles": "Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1"}, {"compound_id": 3447609, "pref_name": "4.[2-CYCLOHEXYLETHYL]-4,5-DIHYDROFURAN-2(3H)-ONE", "inchikey": "MXBNQDCRNSRESH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c13-12-8-11(9-14-12)7-6-10-4-2-1-3-5-10/h10-11H,1-9H2", "smiles": "O=C1CC(CCC2CCCCC2)CO1"}, {"compound_id": 3245047, "pref_name": "2,2,5-TRIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "KJMCAXYHYPDRAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O4/c1-4-5(8)10-7(2,3)11-6(4)9/h4H,1-3H3", "smiles": "CC1C(=O)OC(C)(C)OC1=O"}, {"compound_id": 3430493, "pref_name": "MANGIFERIN", "inchikey": "TXKFRRCKZWJXBW-GPRNFGOXSA-N", "inchi": "InChI=1S/C19H18O12/c20-4-11-14(25)16(27)17(28)19(30-11)31-18-8(23)3-10-12(15(18)26)13(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,14,16-17,19-23,25-28H,4H2/t11-,14-,16+,17-,19+/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3444933, "pref_name": "4-(3-CYANO-2-(3-ETHYLTHIOUREIDO)-4-(4-FLUOROPHENYL)-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDROQUINOLIN-1(4H)-YL)BENZENESULFONAMIDE", "inchikey": "IVHSUSICWHXGGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28FN5O3S2/c1-4-31-26(37)32-25-20(15-29)23(16-5-7-17(28)8-6-16)24-21(13-27(2,3)14-22(24)34)33(25)18-9-11-19(12-10-18)38(30,35)36/h5-12,23H,4,13-14H2,1-3H3,(H2,30,35,36)(H2,31,32,37)", "smiles": "CCNC(=S)NC1=C(C#N)C(C2=C(CC(C)(C)CC2=O)N1c3ccc(cc3)S(=O)(=O)N)c4ccc(F)cc4"}, {"compound_id": 3444442, "pref_name": "7-CHLORO-6-(4-CHLOROPHENYLAMINO)QUINAZOLINE-5,8-DIONE", "inchikey": "JRUPPUVKNTULIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl2N3O2/c15-7-1-3-8(4-2-7)19-12-10(16)14(21)11-9(13(12)20)5-17-6-18-11/h1-6,19H", "smiles": "ClC1=C(Nc2ccc(Cl)cc2)C(=O)c3cncnc3C1=O"}, {"compound_id": 3220296, "pref_name": "2,2'-((6-ANILINO-1,3,5-TRIAZINE-2,4-DIYL)DIIMINO)BISETHANOL", "inchikey": "JRPIMCOKQWCEAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N6O2/c20-8-6-14-11-17-12(15-7-9-21)19-13(18-11)16-10-4-2-1-3-5-10/h1-5,20-21H,6-9H2,(H3,14,15,16,17,18,19)", "smiles": "OCCNc1nc(Nc2ccccc2)nc(NCCO)n1"}, {"compound_id": 3431426, "pref_name": "4-(CYCLOHEXYLMETHYL)-6-(PYRIDIN-4-YL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "XJDPFZZXEVNDLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N5O2/c31-25-23(27-16-18-10-14-32-15-11-18)28-22-7-6-21(20-8-12-26-13-9-20)29-24(22)30(25)17-19-4-2-1-3-5-19/h6-9,12-13,18-19H,1-5,10-11,14-17H2,(H,27,28)", "smiles": "O=C1N(CC2CCCCC2)c3nc(ccc3N=C1NCC4CCOCC4)c5ccncc5"}, {"compound_id": 3239033, "pref_name": "PHOSPHORIC ACID, BIS(METHYLPHENYL) PHENYL ESTER", "inchikey": "XSRQYQRFQNGZKR-UHFFFAOYSA-N", "inchi": "InChI=1/C20H19O4P/c1-16-10-6-8-14-19(16)23-25(21,22-18-12-4-3-5-13-18)24-20-15-9-7-11-17(20)2/h3-15H,1-2H3", "smiles": "O=P(OC=1C=CC=CC1)(OC=2C=CC=CC2C)OC=3C=CC=CC3C"}, {"compound_id": 3213308, "pref_name": "ETABENZARONE", "inchikey": "SNNLEHVMRDCTNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO3/c1-4-20-22(19-9-7-8-10-21(19)27-20)23(25)17-11-13-18(14-12-17)26-16-15-24(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3", "smiles": "CCN(CC)CCOc1ccc(cc1)C(=O)c2c(CC)oc3ccccc23"}, {"compound_id": 3260783, "pref_name": "3-[PYRIDIN-2-YL(PYRIDIN-2-YLHYDRAZONO)METHYL]BENZENESULPHONIC ACID", "inchikey": "RFBIFVJURBNJJY-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N4O3S/c22-25(23,24)14-7-5-6-13(12-14)17(15-8-1-3-10-18-15)21-20-16-9-2-4-11-19-16/h1-12H,(H,19,20)(H,22,23,24)", "smiles": "O=S(=O)(O)C=1C=CC=C(C1)C(=NNC2=NC=CC=C2)C3=NC=CC=C3"}, {"compound_id": 3248881, "pref_name": "5,11,17,23-TETRATERT-BUTYLPENTACYCLO(19.3.1.1(3,7).1(9,13).1(15,19))OCTACOSA-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-DODECAENE-25,26,27,28-TETROL", "inchikey": "NVKLTRSBZLYZHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H56O4/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45/h17-24,45-48H,13-16H2,1-12H3", "smiles": "CC(C)(C)C1=CC2=C(O)C(CC3=CC(=CC(CC4=CC(=CC(CC5=C(O)C(C2)=CC(=C5)C(C)(C)C)=C4O)C(C)(C)C)=C3O)C(C)(C)C)=C1"}, {"compound_id": 3241737, "pref_name": "3,4,4A,5,8,8A(OR 3,4,4A,7,8,8A)-HEXAHYDRO-3,3,6,7-TETRAMETHYL-1H-2-BENZOPYRAN", "inchikey": "QJXQUYFHUHWIDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c1-9-5-11-7-13(3,4)8-14-12(11)6-10(9)2/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12-/m1/s1", "smiles": "C[C@@H]1C[C@H]2CC(C)(C)CO[C@@H]2C[C@@H]1C"}, {"compound_id": 3455958, "pref_name": "4,6-DIMETHYL-2-(3-METHYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL)PYRIMIDINE", "inchikey": "KXWKOWCBYOANJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3N4/c1-6-4-7(2)16-10(15-6)18-9(11(12,13)14)5-8(3)17-18/h4-5H,1-3H3", "smiles": "Cc1cc(C)nc(n1)n2nc(C)cc2C(F)(F)F"}, {"compound_id": 3458995, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-((R)-2-MERCAPTOPENTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "MJEAJLOGMRNZPB-FOIFJWKZSA-N", "inchi": "InChI=1S/C26H32N2O4S/c1-2-8-22(33)23(29)28-26(15-6-7-16-26)25(32)27-21(24(30)31)17-18-11-13-20(14-12-18)19-9-4-3-5-10-19/h3-5,9-14,21-22,33H,2,6-8,15-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t21?,22-/m1/s1", "smiles": "CCC[C@@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 3429764, "pref_name": "1-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)-4-(TRIFLUOROMETHYL)PIPERIDIN-4-OL ", "inchikey": "WFSMTSDNZOMDND-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20BrClF3NO2/c21-16-3-6-18(28-13-14-1-4-17(22)5-2-14)15(11-16)12-26-9-7-19(27,8-10-26)20(23,24)25/h1-6,11,27H,7-10,12-13H2", "smiles": "OC1(CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1)C(F)(F)F"}, {"compound_id": 2128703, "pref_name": "WARFARIN", "inchikey": "PJVWKTKQMONHTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3", "smiles": "CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O"}, {"compound_id": 3232268, "pref_name": "SODIUM 5,6,9,14,15,18-HEXAHYDRO-5,9,14,18-TETRAOXOANTHRAZINESULPHONATE", "inchikey": "MCMQCTRZELFHCC-UHFFFAOYSA-M", "inchi": "InChI=1/C28H14N2O7S.Na/c31-25-12-4-1-2-5-13(12)26(32)21-15(25)8-10-17-23(21)29-18-11-9-16-22(24(18)30-17)28(34)14-6-3-7-19(38(35,36)37)20(14)27(16)33;/h1-11,29-30H,(H,35,36,37);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C=3C1=CC=C4NC=5C(=CC=C6C(=O)C=7C(=CC=CC7S(=O)(=O)[O-])C(=O)C65)NC43"}, {"compound_id": 3435347, "pref_name": "ETHYL 2-(6-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-7-FLUORO-2-METHYL-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)BUTANOATE", "inchikey": "ARBWOBJTYPGUSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25FN2O6/c1-4-16(23(30)31-5-2)25-18-11-17(15(24)10-19(18)32-12(3)20(25)27)26-21(28)13-8-6-7-9-14(13)22(26)29/h10-12,16H,4-9H2,1-3H3", "smiles": "CCOC(=O)C(CC)N1C(=O)C(C)Oc2cc(F)c(cc12)N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3218456, "pref_name": "BENZOIC ACID, 4-[2-(5-CYANO-1,6-DIHYDRO-2-HYDROXY-1,4-DIMETHYL-6-OXO-3-PYRIDINYL)DIAZENYL]-, 2-PHENOXYETHYL ESTER", "inchikey": "YKAFVGVUDLQIBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N4O5/c1-15-19(14-24)21(28)27(2)22(29)20(15)26-25-17-10-8-16(9-11-17)23(30)32-13-12-31-18-6-4-3-5-7-18/h3-11,29H,12-13H2,1-2H3", "smiles": "Cc1c(N=Nc2ccc(cc2)C(=O)OCCOc2ccccc2)c(O)n(C)c(=O)c1C#N"}, {"compound_id": 3460045, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N-HEPTYL-4A,6A-DIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "OIAUZMKVQKVPGF-BJWOPKJYSA-N", "inchi": "InChI=1S/C26H44N2O2/c1-4-5-6-7-8-17-27-24(30)21-11-10-19-18-9-12-22-26(3,16-14-23(29)28-22)20(18)13-15-25(19,21)2/h18-22H,4-17H2,1-3H3,(H,27,30)(H,28,29)/t18-,19-,20-,21+,22+,25-,26+/m0/s1", "smiles": "CCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3444567, "pref_name": "3-2,2-DIMETHYLPROPANOYL-7,8-DIHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "KLCMPTBKOAGWSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO3/c1-14(2,3)12(17)9-7-8-10(15-13(9)18)5-4-6-11(8)16/h7H,4-6H2,1-3H3,(H,15,18)", "smiles": "CC(C)(C)C(=O)C1=CC2=C(CCCC2=O)NC1=O"}, {"compound_id": 3228454, "pref_name": "4-CHROMONE", "inchikey": "OTAFHZMPRISVEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H", "smiles": "O=c1ccoc2c1cccc2"}, {"compound_id": 3220752, "pref_name": "TRIMETHOXY(2-METHYLPROPYL)SILANE", "inchikey": "XYJRNCYWTVGEEG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H18O3Si/c1-7(2)6-11(8-3,9-4)10-5/h7H,6H2,1-5H3", "smiles": "O(C)[Si](OC)(OC)CC(C)C"}, {"compound_id": 3258792, "pref_name": "[R-(R*,S*)]-TRIMETHYL(A-METHYLPHENACYL)AMMONIUM BROMIDE", "inchikey": "CSOKYJHZBDJCHS-SNVBAGLBSA-N", "inchi": "InChI=1S/C12H18NO/c1-10(13(2,3)4)12(14)11-8-6-5-7-9-11/h5-10H,1-4H3/q+1/t10-/m1/s1", "smiles": "[Br-].C[C@H](C(=O)c1ccccc1)[N+](C)(C)C"}, {"compound_id": 3446931, "pref_name": "1-TERT-BUTYL-N-ETHOXY-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "ZUELNIMZIYZLAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22F3N3O3/c1-5-27-23-15(25)14-10-24(17(2,3)4)22-16(14)26-11-12-7-6-8-13(9-12)18(19,20)21/h6-10H,5,11H2,1-4H3,(H,23,25)", "smiles": "CCONC(=O)c1cn(nc1OCc2cccc(c2)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3202752, "pref_name": "ETHANEDIOIC ACID, DI-2-PROPENYL ESTER", "inchikey": "BKXRKRANFLFTFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O4/c1-3-5-11-7(9)8(10)12-6-4-2/h3-4H,1-2,5-6H2", "smiles": "C=CCOC(=O)C(=O)OCC=C"}, {"compound_id": 3214714, "pref_name": "(CARBOXYMETHYL)DIMETHYL-3-[(1-OXODODECYL)AMINO]PROPYLAMMONIUM HYDROXIDE", "inchikey": "RXMUKMSXIXSYOA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38N2O3.H2O/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24;/h4-17H2,1-3H3,(H-,20,22,23,24);1H2", "smiles": "[OH-].CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O"}, {"compound_id": 2323661, "pref_name": "GSK-923295A", "inchikey": "WHMXDBPHBVLYRC-OFVILXPXSA-N", "inchi": "InChI=1S/C32H38ClN5O4/c1-20(2)42-29-13-12-24(16-27(29)33)32(41)35-25(17-34-30(40)19-37(4)5)15-22-8-10-23(11-9-22)28-18-38-14-6-7-26(21(3)39)31(38)36-28/h6-14,16,18,20-21,25,39H,15,17,19H2,1-5H3,(H,34,40)(H,35,41)/t21-,25-/m0/s1", "smiles": "CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl"}, {"compound_id": 3260723, "pref_name": "1-BROMOHEPTANE", "inchikey": "LSXKDWGTSHCFPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3", "smiles": "CCCCCCCBr"}, {"compound_id": 3448018, "pref_name": "2-PHENYL-1-(1H-1,2,4-TRIAZOL-1-YL)-3-(TRIMETHYLSILYL)PROPAN-2-OL", "inchikey": "XOHQNFNJPZGPHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3OSi/c1-19(2,3)10-14(18,9-17-12-15-11-16-17)13-7-5-4-6-8-13/h4-8,11-12,18H,9-10H2,1-3H3", "smiles": "C[Si](C)(C)CC(O)(Cn1cncn1)c2ccccc2"}, {"compound_id": 3215028, "pref_name": "BENZENAMINE, 3-CHLORO-4-(4-MORPHOLINYL)-", "inchikey": "BBUAXVLPFRRBQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2", "smiles": "Nc1cc(Cl)c(cc1)N1CCOCC1"}, {"compound_id": 3222205, "pref_name": "15-KETOPROSTAGLANDIN E2", "inchikey": "YRTJDWROBKPZNV-KMXMBPPJSA-N", "inchi": "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1", "smiles": "CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3211568, "pref_name": "ETHALLOBARBITAL", "inchikey": "QPADNTZLUBYNEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14)", "smiles": "CCC1(CC=C)C(=O)NC(=O)NC1=O"}, {"compound_id": 3444868, "pref_name": "5-(2-CHLOROPHENYLSELANYL)-1-(TOLUENE-4-SULFONYL)-1H-TETRAZOLE", "inchikey": "SDIQKWQINRJKBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN4O2SSe/c1-10-6-8-11(9-7-10)22(20,21)19-14(16-17-18-19)23-13-5-3-2-4-12(13)15/h2-9H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)n2nnnc2[Se]c3ccccc3Cl"}, {"compound_id": 3247713, "pref_name": "4-CHLORO-2-(2,4-DICHLOROPHENOXY)BENZOTHIAZOLE", "inchikey": "HYFCOEUFNGCEGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl3NOS/c14-7-4-5-10(9(16)6-7)18-13-17-12-8(15)2-1-3-11(12)19-13/h1-6H", "smiles": "Clc1cc(Cl)c(Oc2nc3c(s2)cccc3Cl)cc1"}, {"compound_id": 2126071, "pref_name": "BREQUINAR", "inchikey": "PHEZJEYUWHETKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)", "smiles": "Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O"}, {"compound_id": 3197060, "pref_name": "2,5-DIFLUOROBENZOIC ACID", "inchikey": "LBQMIAVIGLLBGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)", "smiles": "OC(=O)c1c(F)ccc(F)c1"}, {"compound_id": 3459162, "pref_name": "ETHYL 6-NITROBENZO[D]THIAZOL-2-YLCARBAMATE", "inchikey": "YLZSORUEQQIHOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O4S/c1-2-17-10(14)12-9-11-7-4-3-6(13(15)16)5-8(7)18-9/h3-5H,2H2,1H3,(H,11,12,14)", "smiles": "CCOC(=O)Nc1nc2ccc(cc2s1)[N+](=O)[O-]"}, {"compound_id": 3205158, "pref_name": "3,9-BIS(2,4-DICUMYLPHENOXY)-2,4,8,10-TETRAOXA-3,9-DIPHOSPHASPIRO[5.5]UNDECANE", "inchikey": "WBWXVCMXGYSMQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H58O6P2/c1-49(2,39-21-13-9-14-22-39)43-29-31-47(45(33-43)51(5,6)41-25-17-11-18-26-41)58-60-54-35-53(36-55-60)37-56-61(57-38-53)59-48-32-30-44(50(3,4)40-23-15-10-16-24-40)34-46(48)52(7,8)42-27-19-12-20-28-42/h9-34H,35-38H2,1-8H3", "smiles": "CC(C)(c1ccccc1)c1ccc(OP2OCC3(CO2)COP(Oc2ccc(cc2C(C)(C)c2ccccc2)C(C)(C)c2ccccc2)OC3)c(c1)C(C)(C)c1ccccc1"}, {"compound_id": 3253804, "pref_name": "TRIS(CHLOROETHYL) PHOSPHATE", "inchikey": "DMUDPMBKQJNINF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12Cl3O4P/c1-4(7)11-14(10,12-5(2)8)13-6(3)9/h4-6H,1-3H3", "smiles": "O=P(OC(Cl)C)(OC(Cl)C)OC(Cl)C"}, {"compound_id": 3237287, "pref_name": "FLUQUINCONAZOLE", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H", "smiles": "Fc1ccc2nc(-n3cncn3)n(-c3ccc(Cl)cc3Cl)c(=O)c2c1"}, {"compound_id": 3214921, "pref_name": "DIBENZ[A,J]ANTHRACENE", "inchikey": "KLIHYVJAYWCEDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H", "smiles": "c1cc2c(cc1)c1cc3c(ccc4ccccc34)cc1cc2"}, {"compound_id": 3218629, "pref_name": "BENZOTHIAZOLE, 2-METHYL-6-NITRO-", "inchikey": "YAQKYKGFPQPPQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2S/c1-5-9-7-3-2-6(10(11)12)4-8(7)13-5/h2-4H,1H3", "smiles": "Cc1nc2ccc(cc2s1)[N+](=O)[O-]"}, {"compound_id": 3212968, "pref_name": "12-(ACETOXY)STEARICACID,2,3-BIS(ACETOXY)PROPYLESTER", "inchikey": "YOFNHFCYYYNJPN-UHFFFAOYSA-N", "inchi": "InChI=1/C27H48O8/c1-5-6-7-14-17-25(34-23(3)29)18-15-12-10-8-9-11-13-16-19-27(31)33-21-26(35-24(4)30)20-32-22(2)28/h25-26H,5-21H2,1-4H3", "smiles": "CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O)OC(C)=O"}, {"compound_id": 3441002, "pref_name": "(5Z)-3(4-BROMOBENZYL)-5-(3-NITROBENZYLIDENE)-5H-FURAN-2-ONE", "inchikey": "ZTLAERBWAWTRFV-LICLKQGHSA-N", "inchi": "InChI=1S/C18H12BrNO4/c19-15-6-4-12(5-7-15)8-14-11-17(24-18(14)21)10-13-2-1-3-16(9-13)20(22)23/h1-7,9-11H,8H2/b17-10+", "smiles": "[O-][N+](=O)c1cccc(\\C=C/2\\OC(=O)C(=C2)Cc3ccc(Br)cc3)c1"}, {"compound_id": 3435866, "pref_name": "3,5-BIS(4-ETHOXYBENZYLIDENE)-1-BENZYLPIPERIDIN-4-ONE", "inchikey": "MDGORKHUSIPFBI-BFNWXZRRSA-N", "inchi": "InChI=1S/C30H31NO3/c1-3-33-28-14-10-23(11-15-28)18-26-21-31(20-25-8-6-5-7-9-25)22-27(30(26)32)19-24-12-16-29(17-13-24)34-4-2/h5-19H,3-4,20-22H2,1-2H3/b26-18+,27-19+", "smiles": "CCOc1ccc(\\C=C\\2/CN(Cc3ccccc3)C\\C(=C/c4ccc(OCC)cc4)\\C2=O)cc1"}, {"compound_id": 3206214, "pref_name": "1,8-DIAMINOANTHRAQUINONE", "inchikey": "QWXDVWSEUJXVIK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10N2O2/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6H,15-16H2", "smiles": "O=C1C=2C=CC=C(N)C2C(=O)C=3C(N)=CC=CC13"}, {"compound_id": 3448899, "pref_name": "4-IODO-N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTH O[2,3-D][1,3]DIOXOL-5-YL]-BENZAMIDE", "inchikey": "GNDTXEKBLDZHFD-QNMIOERPSA-N", "inchi": "InChI=1S/C29H26INO8/c1-34-22-8-15(9-23(35-2)27(22)36-3)24-17-10-20-21(39-13-38-20)11-18(17)26(19-12-37-29(33)25(19)24)31-28(32)14-4-6-16(30)7-5-14/h4-11,19,24-26H,12-13H2,1-3H3,(H,31,32)/t19-,24+,25-,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4ccc(I)cc4)c5cc6OCOc6cc25"}, {"compound_id": 3254364, "pref_name": "SIROHEME", "inchikey": "AVBHZKNQGDKVEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)", "smiles": "[Fe++].CC1(CC([O-])=O)C(CCC([O-])=O)c2cc3nc(cc4[n-]c(cc5[n-]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)C(CCC([O-])=O)C3(C)CC([O-])=O.[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+]"}, {"compound_id": 3253023, "pref_name": "(3,3-DIETHOXYPROPYL)BENZENE", "inchikey": "PUAHZQALAWRSNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3", "smiles": "CCOC(CCc1ccccc1)OCC"}, {"compound_id": 3240404, "pref_name": "5-CHLORO-3-ETHYL-2-METHYLBENZOTHIAZOLIUM P-TOLUENESULPHONATE", "inchikey": "GYXTWUJZURSNCF-UHFFFAOYSA-M", "inchi": "InChI=1/C10H11ClNS.C7H8O3S/c1-3-12-7(2)13-10-5-4-8(11)6-9(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.ClC=1C=CC=2SC(=[N+](C2C1)CC)C"}, {"compound_id": 3460457, "pref_name": "5-(2-(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "KPEURFNDOXZGIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N4O2/c21-20(22,23)14-2-1-3-15(12-14)27-8-6-26(7-9-27)10-11-29-16-4-5-17-18(13-16)25-19(28)24-17/h1-5,12-13H,6-11H2,(H2,24,25,28)", "smiles": "FC(F)(F)c1cccc(c1)N2CCN(CCOc3ccc4NC(=O)Nc4c3)CC2"}, {"compound_id": 3196295, "pref_name": "TOMATIDENOL", "inchikey": "KWVISVAMQJWJSZ-HOFADDDFSA-N", "smiles": "C[C@H]1CC[C@]2([C@@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1"}, {"compound_id": 2123689, "pref_name": "DICLOXACILLIN SODIUM", "inchikey": "SIGZQNJITOWQEF-VICXVTCVSA-M", "inchi": "InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1", "smiles": "Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]"}, {"compound_id": 3430890, "pref_name": "METHOCTRAMINE HYDROCHLORIDE", "inchikey": "CDKGGOUDHGSFAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H62N4O2.4ClH/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2;;;;/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3;4*1H", "smiles": "Cl.Cl.Cl.Cl.COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccccc2OC"}, {"compound_id": 3226561, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-4-[[2-METHOXY-5-[(PHENYLMETHYL)SULFONYL]PHENYL]AZO]-N-PHENYL-", "inchikey": "TYKQBZSGHJRQAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H25N3O5S/c1-39-28-17-16-24(40(37,38)20-21-10-4-2-5-11-21)19-27(28)33-34-29-25-15-9-8-12-22(25)18-26(30(29)35)31(36)32-23-13-6-3-7-14-23/h2-19,35H,20H2,1H3,(H,32,36)/b34-33+", "smiles": "COc1c(cc(cc1)S(=O)(=O)Cc1ccccc1)N=Nc1c(O)c(cc2ccccc12)C(=O)Nc1ccccc1"}, {"compound_id": 3262107, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 2 EO", "inchikey": "ILCOCZBHMDEIAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22-25-20-18-23/h23H,2-22H2,1H3", "smiles": "OCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3196481, "pref_name": "5-CHLORO-2-METHYLBENZOXAZOLE", "inchikey": "HJCIGAUHTJBHBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3", "smiles": "Cc1nc2c(o1)ccc(Cl)c2"}, {"compound_id": 3437952, "pref_name": "(Z)-3-(3,4-DIHYDROXYBENZYLIDENE)-2-(3,4-DIHYDROXYPHENYL)CHROMAN-4-ONE", "inchikey": "PJZAIZKLQQQZGP-OQLLNIDSSA-N", "inchi": "InChI=1S/C22H16O6/c23-16-7-5-12(10-18(16)25)9-15-21(27)14-3-1-2-4-20(14)28-22(15)13-6-8-17(24)19(26)11-13/h1-11,22-26H/b15-9+", "smiles": "Oc1ccc(\\C=C/2\\C(Oc3ccccc3C2=O)c4ccc(O)c(O)c4)cc1O"}, {"compound_id": 3239068, "pref_name": "THIOPEROXYDICARBONIC DIAMIDE ([(H2N)C(S)]2S2), N,N'-BIS(1-METHYLETHYL)-N,N'-DIOCTADECYL-", "inchikey": "PAHVWNRWGPYIMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H88N2S4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(41(3)4)43(47)49-50-44(48)46(42(5)6)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h41-42H,7-40H2,1-6H3", "smiles": "CCCCCCCCCCCCCCCCCCN(C(C)C)C(=S)SSC(=S)N(CCCCCCCCCCCCCCCCCC)C(C)C"}, {"compound_id": 3434098, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-6-ETHOXY-1,4-DIETHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "LBNXYRXOAIVQOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClN4O3/c1-4-13-9-15(25-6-3)21(5-2)17(16(13)22(23)24)20-11-12-7-8-14(18)19-10-12/h7-8,10,13,15,20H,4-6,9,11H2,1-3H3", "smiles": "CCOC1CC(CC)C(=C(NCc2ccc(Cl)nc2)N1CC)[N+](=O)[O-]"}, {"compound_id": 3215643, "pref_name": "BIS(PHENYLMETHYL)PHENOL", "inchikey": "PGEBXGLGFFYYFX-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18O/c21-20-13-7-12-18(14-16-8-3-1-4-9-16)19(20)15-17-10-5-2-6-11-17/h1-13,21H,14-15H2", "smiles": "OC1=CC=CC(=C1CC=2C=CC=CC2)CC=3C=CC=CC3"}, {"compound_id": 3260132, "pref_name": "DL-THYROXINE", "inchikey": "XUIIKFGFIJCVMT-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)", "smiles": "NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O"}, {"compound_id": 3248124, "pref_name": "4,6-DIMETHYL-2(1H)-PYRIMIDINETHIONE", "inchikey": "RAFAYWADRVMWFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)", "smiles": "Cc1cc(C)nc(=S)[nH]1"}, {"compound_id": 3209753, "pref_name": "[(6,7-DICHLORO-9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRYLENE)DIIMINO]BIS[N-CYCLOHEXYLTOLUENESULPHONAMIDE]", "inchikey": "KRXCLIRTISUUKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H42Cl2N4O6S2/c41-29-21-27-28(22-30(29)42)40(48)38-34(46-32-16-8-10-18-36(32)54(51,52)44-24-26-13-5-2-6-14-26)20-19-33(37(38)39(27)47)45-31-15-7-9-17-35(31)53(49,50)43-23-25-11-3-1-4-12-25/h7-10,15-22,25-26,43-46H,1-6,11-14,23-24H2", "smiles": "Clc1cc2C(=O)c3c(Nc4ccccc4[S](=O)(=O)NCC5CCCCC5)ccc(Nc6ccccc6[S](=O)(=O)NCC7CCCCC7)c3C(=O)c2cc1Cl"}, {"compound_id": 3241663, "pref_name": "8-[(4-AMINO-O-TOLYL)AZO]NAPHTHALENE-1,3-DISULPHONIC ACID, SODIUM SALT", "inchikey": "AYPOCURLWDONBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O6S2/c1-10-7-12(18)5-6-14(10)19-20-15-4-2-3-11-8-13(27(21,22)23)9-16(17(11)15)28(24,25)26/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26)", "smiles": "[Na+].Cc1cc(N)ccc1N=Nc2cccc3cc(cc(c23)[S]([O-])(=O)=O)[S](O)(=O)=O"}, {"compound_id": 3458874, "pref_name": "6-ACETOXY-4'-ACETYL-2'-ACETYLAMIDO-2-ETHYL-2-METHYLSPIROCHROMAN-4,5'-D2-1,3,4-THIADIAZOLINE", "inchikey": "YHAACKAOXDIUTP-UHFFFAOYSA-N", "inchi": 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"smiles": "OCc1cc(c(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3443990, "pref_name": "N-(PHENYL)-2-[6-(2-FLUOROBENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "DJSWNLKBVZOTHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15FN2O3S/c23-17-9-5-4-8-16(17)21(27)14-10-11-18-19(12-14)29-22(28)25(18)13-20(26)24-15-6-2-1-3-7-15/h1-12H,13H2,(H,24,26)", "smiles": "Fc1ccccc1C(=O)c2ccc3N(CC(=O)Nc4ccccc4)C(=O)Sc3c2"}, {"compound_id": 3440749, "pref_name": "[[(PROP-2-YNYL)PHOSPHINYL]METHYL]PHOSPHONIC ACID", "inchikey": "DLMJCZURYBEZIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O6P2/c1-2-3-10-12(8,9)4-11(5,6)7/h1H,3-4H2,(H,8,9)(H2,5,6,7)", "smiles": "OP(=O)(O)CP(=O)(O)OCC#C"}, {"compound_id": 3453267, "pref_name": "(2-((6-CHLOROPYRIDIN-3-YL)METHOXY)PHENYL)(MORPHOLINO)METHANONE", "inchikey": "QUSWRADWEGNPHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN2O3/c18-16-6-5-13(11-19-16)12-23-15-4-2-1-3-14(15)17(21)20-7-9-22-10-8-20/h1-6,11H,7-10,12H2", "smiles": "Clc1ccc(COc2ccccc2C(=O)N3CCOCC3)cn1"}, {"compound_id": 3217671, "pref_name": "BIS(4-FLUORO-4,4-DINITROBUTYRYL) PEROXIDE", "inchikey": "GPQSXSSHVILAPU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8F2N4O12/c9-7(11(17)18,12(19)20)3-1-5(15)25-26-6(16)2-4-8(10,13(21)22)14(23)24/h1-4H2", "smiles": "O=C(OOC(=O)CCC(F)([N+](=O)[O-])[N+](=O)[O-])CCC(F)([N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3234417, "pref_name": "2-[METHYL[(PERFLUOROHEXADECYL)ETHYLSULFONYL]AMINO]ETHYL 2-PROPENOATE", "inchikey": "VYFGRTSCBLVROZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14F33NO4S/c1-3-8(59)62-6-5-58(2)63(60,61)7-4-9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)17(41,42)18(43,44)19(45,46)20(47,48)21(49,50)22(51,52)23(53,54)24(55,56)57/h3H,1,4-7H2,2H3", "smiles": "C(OC(C=C)=O)CN([S](=O)(=O)CCC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C"}, {"compound_id": 3224079, "pref_name": "YOHIMBIC ACID", "inchikey": "AADVZSXPNRLYLV-GKMXPDSGSA-N", "inchi": "InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14+,16+,17-,18+/m1/s1", "smiles": "O.O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)O"}, {"compound_id": 3457306, "pref_name": "6-CHLORO-1,1-DIOXO-2,3-DIHYDRO-1H-1LAMBDA*6*-IMIDAZO[2,1-B]THIAZOLE-5-CARBOXYLIC ACID PYRIDIN-2-YLAMIDE", "inchikey": "ASQGTRROLNWDRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClN4O3S/c12-9-8(10(17)14-7-3-1-2-4-13-7)16-5-6-20(18,19)11(16)15-9/h1-4H,5-6H2,(H,13,14,17)", "smiles": "Clc1nc2n(CCS2(=O)=O)c1C(=O)Nc3ccccn3"}, {"compound_id": 3229090, "pref_name": "ANDROSTENOL", "inchikey": "WNWFENBGTAICPU-HQEMIIEJSA-N", "inchi": "InChI=1/C19H30O/c1-18-11-4-6-15(18)14-9-8-13-5-3-7-17(20)19(13,2)16(14)10-12-18/h7,13-16,20H,3-6,8-12H2,1-2H3", "smiles": "OC1=CCCC2CCC3C4CCCC4(C)CCC3C12C"}, {"compound_id": 3247626, "pref_name": "HC BLUE 1", "inchikey": "MWJSMPQOVHQYTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O4/c1-12-10-3-2-9(8-11(10)14(17)18)13(4-6-15)5-7-16/h2-3,8,12,15-16H,4-7H2,1H3", "smiles": "CNc1c(cc(cc1)N(CCO)CCO)[N+](=O)[O-]"}, {"compound_id": 3213741, "pref_name": "OCTYL HYDROGEN ADIPATE", "inchikey": "IHLDEDLAZNFOJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16/h2-12H2,1H3,(H,15,16)", "smiles": "CCCCCCCCOC(=O)CCCCC(=O)O"}, {"compound_id": 3438687, "pref_name": "2-(4-CHLOROPHENYL)-6-METHYL-THIAZOLO[3,2-B]-1,2,4-TRIAZOLE-5-CARBOXYLICACID ETHYL ESTER", "inchikey": "QGOVLYWYISTTJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3O2S/c1-3-20-13(19)11-8(2)18-14(21-11)16-12(17-18)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1sc2nc(nn2c1C)c3ccc(Cl)cc3"}, {"compound_id": 3438895, "pref_name": "(S)-3-(4-(2-(2-CYCLOHEXYL-5-METHYLOXAZOL-4-YL)ETHOXY)PHENYL)-2-PHENOXYPROPANOIC ACID", "inchikey": "WOYYRNVJEJJKGA-VWLOTQADSA-N", "inchi": "InChI=1S/C27H31NO5/c1-19-24(28-26(32-19)21-8-4-2-5-9-21)16-17-31-22-14-12-20(13-15-22)18-25(27(29)30)33-23-10-6-3-7-11-23/h3,6-7,10-15,21,25H,2,4-5,8-9,16-18H2,1H3,(H,29,30)/t25-/m0/s1", "smiles": "Cc1oc(nc1CCOc2ccc(C[C@H](Oc3ccccc3)C(=O)O)cc2)C4CCCCC4"}, {"compound_id": 3454495, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((6-((Z)-1-(METHOXYIMINO)ETHYL)-4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "COFGLPQACYVIAA-GLVRKNBYSA-N", "inchi": "InChI=1S/C25H25NO7/c1-15-10-24(27)33-23-12-22(20(11-19(15)23)16(2)26-31-5)32-13-17-8-6-7-9-18(17)21(14-29-3)25(28)30-4/h6-12,14H,13H2,1-5H3/b21-14+,26-16-", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc3OC(=O)C=C(C)c3cc2\\C(=N/OC)\\C"}, {"compound_id": 3437378, "pref_name": "2-(3-(3-METHOXYBENZYLIDENE)-6-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "AEDJTESNBADIDT-OQLLNIDSSA-N", "inchi": "InChI=1S/C20H19NO4/c1-13-6-7-18-17(8-13)20(24)15(11-21(18)12-19(22)23)9-14-4-3-5-16(10-14)25-2/h3-10H,11-12H2,1-2H3,(H,22,23)/b15-9+", "smiles": "COc1cccc(\\C=C\\2/CN(CC(=O)O)c3ccc(C)cc3C2=O)c1"}, {"compound_id": 3429059, "pref_name": "1,3-DICHLORO-5-[(E)-2-(3-TRIFLUOROMETHYL-PHENYL)-VINYL]-BENZENE ", "inchikey": "FVJGGSMODLJBMK-SNAWJCMRSA-N", "inchi": "InChI=1S/C15H9Cl2F3/c16-13-7-11(8-14(17)9-13)5-4-10-2-1-3-12(6-10)15(18,19)20/h1-9H/b5-4+", "smiles": "FC(F)(F)c1cccc(\\C=C\\c2cc(Cl)cc(Cl)c2)c1"}, {"compound_id": 3233996, "pref_name": "4-METHYL-5-(3-METHYLBUTEN-2-YL)CYCLOHEX-3-ENE-1-CARBONITRILE", "inchikey": "LKDAKLHGGACMHV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-9(2)11(4)13-7-12(8-14)6-5-10(13)3/h5,9,12-13H,4,6-7H2,1-3H3", "smiles": "N#CC1CC=C(C)C(C(=C)C(C)C)C1"}, {"compound_id": 3444762, "pref_name": "4-AMINO-N-(5-(5-(3-AMINO-3-OXOPROPYLCARBAMOYL)-1-METHYL-1H-PYRROL-3-YLCARBAMOYL)-1-METHYL-1H-PYRROL-3-YL)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE HYDROCHLORIDE", "inchikey": "UMIZZSJIUMQGDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N8O4.ClH/c1-27-9-12(22)6-15(27)20(32)25-14-8-17(29(3)11-14)21(33)26-13-7-16(28(2)10-13)19(31)24-5-4-18(23)30;/h6-11H,4-5,22H2,1-3H3,(H2,23,30)(H,24,31)(H,25,32)(H,26,33);1H", "smiles": "Cl.Cn1cc(N)cc1C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)N)n(C)c3)n(C)c2"}, {"compound_id": 3449803, "pref_name": "(-)-(S)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "SGHMACLGQOLUMH-JTQLQIEISA-N", "inchi": "InChI=1S/C17H14F6N2O/c1-10(11-5-3-2-4-6-11)24-15(26)25-14-8-12(16(18,19)20)7-13(9-14)17(21,22)23/h2-10H,1H3,(H2,24,25,26)/t10-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2ccccc2"}, {"compound_id": 3222044, "pref_name": "2,5-DIHYDRO-5-THIOXO-1H-TETRAZOL-1-ACETIC ACID", "inchikey": "UOTQEHLQKASWQO-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4N4O2S/c8-2(9)1-7-3(10)4-5-6-7/h1H2,(H,8,9)(H,4,6,10)", "smiles": "O=C(O)CN1NN=NC1=S"}, {"compound_id": 3430129, "pref_name": "ACETAMIPRID", "inchikey": "WCXDHFDTOYPNIE-RIYZIHGNSA-N", "inchi": "InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+", "smiles": "CN(Cc1ccc(Cl)nc1)\\C(=N\\C#N)\\C"}, {"compound_id": 3226728, "pref_name": "METHYL 2,6-DICHLOROPHENYLACETATE", "inchikey": "FCWRUYPZZJPCCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2O2/c1-13-9(12)5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3", "smiles": "COC(=O)Cc1c(Cl)cccc1Cl"}, {"compound_id": 3455518, "pref_name": "3-CINNAMYLIDENEMYOSMINE", "inchikey": "NDUABLOLCNWROE-SDQFYIDFSA-N", "inchi": "InChI=1S/C18H16N2/c1-2-6-15(7-3-1)8-4-9-16-11-13-20-18(16)17-10-5-12-19-14-17/h1-10,12,14H,11,13H2/b8-4+,16-9+", "smiles": "C1C\\C(=C/C=C/c2ccccc2)\\C(=N1)c3cccnc3"}, {"compound_id": 3439500, "pref_name": "[5-(3-BROMOPHENYL)-4,5-DIHYDRO-3-(NAPHTH-2-YL)-1HPYRAZOL-1-YL]-ETHANONE", "inchikey": "MFWWMGIYQKDADU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17BrN2O/c22-19-7-3-6-18(13-19)21-14-20(23-24(21)10-11-25)17-9-8-15-4-1-2-5-16(15)12-17/h1-9,11-13,21H,10,14H2", "smiles": "Brc1cccc(c1)C2CC(=NN2CC=O)c3ccc4ccccc4c3"}, {"compound_id": 3240657, "pref_name": "(R)-2,2,3-TRIMETHYLCYCLOPENT-3-ENE-1-ACETALDEHYDE", "inchikey": "YXGUBJPWGFKWQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-7-5-6-9(8(2)11)10(7,3)4/h5,9H,6H2,1-4H3", "smiles": "CC(=O)C1CC=C(C)C1(C)C"}, {"compound_id": 3207903, "pref_name": "BIS[2-(2,2,6,6-TETRAMETHYLPIPERIDYL)ETHYL] [[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]METHYL]BUTYLMALONATE", "inchikey": "HPTXAXJTAVWUIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H82N2O5/c1-16-31(29-32-19-20-34(39(2,3)4)36(47)35(32)40(5,6)7)30-33(37(48)50-27-25-45-41(8,9)21-17-22-42(45,10)11)38(49)51-28-26-46-43(12,13)23-18-24-44(46,14)15/h31-36,47H,16-30H2,1-15H3", "smiles": "CCC(CC1CCC(C(O)C1C(C)(C)C)C(C)(C)C)CC(C(=O)OCCN2C(C)(C)CCCC2(C)C)C(=O)OCCN3C(C)(C)CCCC3(C)C"}, {"compound_id": 3459750, "pref_name": "2-(2,4-DIHYDROXYPHENYL)-2-METHYL-1,3,4-OXADIAZINAN-5-ONE", "inchikey": "BNIWLPDYPCAKBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4/c1-10(12-11-9(15)5-16-10)7-3-2-6(13)4-8(7)14/h2-4,12-14H,5H2,1H3,(H,11,15)", "smiles": "CC1(NNC(=O)CO1)c2ccc(O)cc2O"}, {"compound_id": 3206840, "pref_name": "1,4-BIS(BROMOACETOXY)-2-BUTENE", "inchikey": "SIHKVAXULDBIIY-UPHRSURJSA-N", "inchi": "InChI=1S/C8H10Br2O4/c9-5-7(11)13-3-1-2-4-14-8(12)6-10/h1-2H,3-6H2/b2-1-", "smiles": "BrCC(=O)OCC=C/COC(=O)CBr"}, {"compound_id": 3208293, "pref_name": "HALAUXIFEN", "inchikey": "KKLBEFSLWYDQFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2FN2O3/c1-21-12-6(14)3-2-5(10(12)16)8-4-7(17)9(15)11(18-8)13(19)20/h2-4H,1H3,(H2,17,18)(H,19,20)", "smiles": "Clc1c(N)cc(nc1C(O)=O)c2ccc(Cl)c(OC)c2F"}, {"compound_id": 3208014, "pref_name": "PYRIDINITRIL", "inchikey": "OVZITGHGWBXFEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5Cl2N3/c14-12-9(6-16)11(8-4-2-1-3-5-8)10(7-17)13(15)18-12/h1-5H", "smiles": "Clc1nc(Cl)c(C#N)c(c2ccccc2)c1C#N"}, {"compound_id": 3241845, "pref_name": "BUTYLCYCLOPENTANE", "inchikey": "ZAGHKONXGGSVDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18/c1-2-3-6-9-7-4-5-8-9/h9H,2-8H2,1H3", "smiles": "CCCCC1CCCC1"}, {"compound_id": 3234008, "pref_name": "3-(CYCLOHEXYLAMINO)PROPANE-1,2-DIOL", "inchikey": "YDVGXVAWWFKAKA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h8-12H,1-7H2", "smiles": "OCC(O)CNC1CCCCC1"}, {"compound_id": 3439781, "pref_name": "4-PHENYL-1-[2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETYL]THIOSEMICARBAZIDE", "inchikey": "YBGURSVHLVETQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N5O2S/c1-10-7-8-13(21)19(18-10)9-12(20)16-17-14(22)15-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,20)(H2,15,17,22)", "smiles": "CC1=NN(CC(=O)NNC(=S)Nc2ccccc2)C(=O)CC1"}, {"compound_id": 3444441, "pref_name": "7-CHLORO-6-(4-FLUOROPHENYLAMINO)QUINAZOLINE-5,8-DIONE", "inchikey": "APTIZHPCNMHGRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClFN3O2/c15-10-12(19-8-3-1-7(16)2-4-8)13(20)9-5-17-6-18-11(9)14(10)21/h1-6,19H", "smiles": "Fc1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)cc1"}, {"compound_id": 3253792, "pref_name": "SEYCHELLENE", "inchikey": "QQWUXXGYAQMTAT-UHFFFAOYSA-N", "smiles": "CC1CCC2(C)C(C3CCC2(C)C1C3)=C"}, {"compound_id": 3436985, "pref_name": "2-AMINO-7,7-DIMETHYL-4-(2-(4-(METHYLSULFONYL)PHENYL)-1HINDOL-3-YL)-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "CMZHTPYHCQBYAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25N3O4S/c1-27(2)12-20(31)24-21(13-27)34-26(29)18(14-28)22(24)23-17-6-4-5-7-19(17)30-25(23)15-8-10-16(11-9-15)35(3,32)33/h4-11,22,30H,12-13,29H2,1-3H3", "smiles": "CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C2c3c([nH]c4ccccc34)c5ccc(cc5)S(=O)(=O)C)N"}, {"compound_id": 3201623, "pref_name": "ALPHA-CYCLODEXTRIN", "inchikey": "HFHDHCJBZVLPGP-RWMJIURBSA-N", "inchi": 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"N-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-N-METHYL-BENZENESULFONAMIDE ", "inchikey": "YLJPTSDOHKZHTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H32N6O3S/c1-3-4-10-26-20-19-25(22-36(2)41(39,40)27-11-6-5-7-12-27)31(38)37(26)21-23-15-17-24(18-16-23)28-13-8-9-14-29(28)30-32-34-35-33-30/h5-9,11-20H,3-4,10,21-22H2,1-2H3,(H,32,33,34,35)", "smiles": "CCCCC1=CC=C(CN(C)S(=O)(=O)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3202846, "pref_name": "METHYL 12-HYDROXYOCTADECANOATE", "inchikey": "RVWOWEQKPMPWMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3", "smiles": "CCCCCCC(O)CCCCCCCCCCC(=O)OC"}, {"compound_id": 3246996, "pref_name": "2,3,5,6-TETRAMETHYL-P-PHENYLENEDIAMINE", "inchikey": "WCZNKVPCIFMXEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16N2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H2,1-4H3", "smiles": "NC=1C(=C(C(N)=C(C1C)C)C)C"}, {"compound_id": 2124945, "pref_name": "PERAMIVIR", "inchikey": "RFUCJKFZFXNIGB-ZBBHRWOZSA-N", "inchi": "InChI=1S/C15H28N4O4.3H2O/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23;;;/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19);3*1H2/t9-,10+,11+,12-,13+;;;/m0.../s1", "smiles": "CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N.O.O.O"}, {"compound_id": 3194453, "pref_name": "N,N-DIISOPROPYLBUTYLAMINE", "inchikey": "KLVOSHOFGYMCCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23N/c1-6-7-8-11(9(2)3)10(4)5/h9-10H,6-8H2,1-5H3", "smiles": "CCCCN(C(C)C)C(C)C"}, {"compound_id": 3250453, "pref_name": "C9-12-ISO-ALKANES", "inchikey": "CNPVJWYWYZMPDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24/c1-4-5-6-7-8-9-10-11(2)3/h11H,4-10H2,1-3H3", "smiles": "CCCCCCCCC(C)C"}, {"compound_id": 3237018, "pref_name": "ESTRONE 2-O-GLUCURONIDE", "inchikey": "DQNRWYSYNOPGQY-FKYASPJISA-N", "inchi": "InChI=1S/C24H30O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,18-21,23,25,27-29H,2-7H2,1H3,(H,30,31)/t11-,12+,14-,18-,19-,20+,21-,23+,24-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)O)[C@@H]1CCC2=O"}, {"compound_id": 3235883, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 3-HYDROXY-4-[(2-HYDROXY-4-SULFO-1-NAPHTHALENYL)AZO]-", "inchikey": "MVQBFZXBLLMXGS-UHFFFAOYSA-N", "inchi": "InChI=1/C21H14N2O7S/c24-16-10-17(31(28,29)30)13-7-3-4-8-14(13)18(16)22-23-19-12-6-2-1-5-11(12)9-15(20(19)25)21(26)27/h1-10,24-25H,(H,26,27)(H,28,29,30)", "smiles": "O=C(O)C1=CC=2C=CC=CC2C(N=NC3=C(O)C=C(C=4C=CC=CC34)S(=O)(=O)O)=C1O"}, {"compound_id": 3220534, "pref_name": "EPOXICONAZOLE", "inchikey": "ZMYFCFLJBGAQRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2", "smiles": "FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1"}, {"compound_id": 3225566, "pref_name": "BUTANAMIDE, 3-METHYL-", "inchikey": "SANOUVWGPVYVAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)", "smiles": "CC(C)CC(=O)N"}, {"compound_id": 3219522, "pref_name": "FUMARAMIDE", "inchikey": "BSSNZUFKXJJCBG-OWOJBTEDSA-N", "inchi": "InChI=1/C4H6N2O2/c5-3(7)1-2-4(6)8/h1-2H,(H2,5,7)(H2,6,8)", "smiles": "NC(=O)C=CC(=O)N"}, {"compound_id": 3427646, "pref_name": "(S)-BENZYL CYCLOHEXYLMETHYL(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)CARBAMATE ", "inchikey": "NANYKPSEZCGDPM-UUWRZZSWSA-N", "inchi": "InChI=1S/C37H49N3O4S/c1-38(45(42,43)36-20-12-5-13-21-36)29-34(33-18-10-4-11-19-33)22-25-39-26-23-35(24-27-39)40(28-31-14-6-2-7-15-31)37(41)44-30-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,34-35H,2,6-7,14-15,22-30H2,1H3/t34-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC(CC1)N(CC2CCCCC2)C(=O)OCc3ccccc3)c4ccccc4)S(=O)(=O)c5ccccc5"}, {"compound_id": 3247401, "pref_name": "2,6-DIAMINO-N,N-DIBUTYLTOLUENE-4-SULPHONAMIDE", "inchikey": "QKJFIJCITRHJRN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H27N3O2S/c1-4-6-8-18(9-7-5-2)21(19,20)13-10-14(16)12(3)15(17)11-13/h10-11H,4-9,16-17H2,1-3H3", "smiles": "O=S(=O)(C1=CC(N)=C(C(N)=C1)C)N(CCCC)CCCC"}, {"compound_id": 3204377, "pref_name": "4,6-DICHLORO-1,3,5-TRIAZINE-2(1H)-THIONE", "inchikey": "PVYNQUCHNJGHBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl2N3S/c4-1-6-2(5)8-3(9)7-1/h(H,6,7,8,9)", "smiles": "Clc1nc(=S)nc(Cl)[nH]1"}, {"compound_id": 2320637, "pref_name": "ROSE BENGAL SODIUM I 131", "inchikey": "UWBXIFCTIZXXLS-PTZVIXQTSA-L", "inchi": "InChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2/i25+4,26+4;;", "smiles": "O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c(I)c-2oc2c(I)c([O-])c([131I])cc12.[Na+].[Na+]"}, {"compound_id": 3447014, "pref_name": "BIS(4-HYDROXYPHENYL)METHANOL", "inchikey": "CIDJXBNFIKRPHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13-16H", "smiles": "OC(c1ccc(O)cc1)c2ccc(O)cc2"}, {"compound_id": 3262112, "pref_name": "2,4,5-TB", "inchikey": "RTWCZQFXFMXXKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl3O3/c11-6-4-8(13)9(5-7(6)12)16-3-1-2-10(14)15/h4-5H,1-3H2,(H,14,15)", "smiles": "OC(=O)CCCOc1c(Cl)cc(Cl)c(Cl)c1"}, {"compound_id": 3459336, "pref_name": "6-((1-(3-(TRIFLUOROMETHYL)PHENYL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-6H-INDOLO[2,3-B]QUINOXALINE", "inchikey": "UPPMOUSLWGSVBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H15F3N6/c25-24(26,27)15-6-5-7-17(12-15)33-14-16(30-31-33)13-32-21-11-4-1-8-18(21)22-23(32)29-20-10-3-2-9-19(20)28-22/h1-12,14H,13H2", "smiles": "FC(F)(F)c1cccc(c1)n2cc(Cn3c4ccccc4c5nc6ccccc6nc35)nn2"}, {"compound_id": 3252821, "pref_name": "CHLORPHONIUM CHLORIDE", "inchikey": "IVHVNMLJNASKHW-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H32Cl2P/c1-4-7-12-22(13-8-5-2,14-9-6-3)16-17-10-11-18(20)15-19(17)21/h10-11,15H,4-9,12-14,16H2,1-3H3/q+1", "smiles": "[Cl-].CCCC[P+](CCCC)(CCCC)Cc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3245989, "pref_name": "3-FLUORO-4-METHOXYBENZOIC ACID", "inchikey": "HYNNNQDQEORWEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)", "smiles": "COc1ccc(cc1F)C([O-])=O"}, {"compound_id": 3458022, "pref_name": "7-(6,8-DIBROMO-2H-BENZO[1,3]OXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "VRIFTLXUJJXWJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Br2NO3/c24-16-8-15-12-26(13-28-23(15)19(25)9-16)17-6-7-18-20(27)11-21(29-22(18)10-17)14-4-2-1-3-5-14/h1-11H,12-13H2", "smiles": "Brc1cc(Br)c2OCN(Cc2c1)c3ccc4C(=O)C=C(Oc4c3)c5ccccc5"}, {"compound_id": 3448258, "pref_name": "(3R,3AS,6AR,8R,9AR,9BS)-8-HYDROXY-3-(HYDROXYMETHYL)-6,9-DIMETHYLENEDECAHYDROAZULENO[4,5-B]FURAN-2(9BH)-ONE", "inchikey": "LVEDRXPCZZIZMQ-GAURVVSWSA-N", "inchi": "InChI=1S/C15H20O4/c1-7-3-4-9-11(6-16)15(18)19-14(9)13-8(2)12(17)5-10(7)13/h9-14,16-17H,1-6H2/t9-,10-,11-,12+,13-,14-/m0/s1", "smiles": "OC[C@H]1[C@@H]2CCC(=C)[C@@H]3C[C@@H](O)C(=C)[C@@H]3[C@H]2OC1=O"}, {"compound_id": 3222426, "pref_name": "GAMMA-DECANOLACTONE", "inchikey": "IFYYFLINQYPWGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3", "smiles": "CCCCCCC1CCC(=O)O1"}, {"compound_id": 3209406, "pref_name": "METHYLCYCLOHEXANE", "inchikey": "UAEPNZWRGJTJPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3", "smiles": "CC1CCCCC1"}, {"compound_id": 3201076, "pref_name": "TETRASODIUM 5-[[4'-[[2,6-DIAMINO-4-[[8-HYDROXY-3,6-DISULPHONATO-7-[(4-SULPHONATO-1-NAPHTHYL)AZO]-2-NAPHTHYL]AZO]PHENYL]AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "IEDXVLKEGIMVAQ-UHFFFAOYSA-J", "inchi": "InChI=1/C47H36N10O13S3.4Na/c1-23-15-25(7-10-36(23)52-50-28-9-13-40(58)33(19-28)47(60)61)26-8-11-37(24(2)16-26)53-56-44-34(48)20-29(21-35(44)49)51-55-39-22-32-27(17-42(39)72(65,66)67)18-43(73(68,69)70)45(46(32)59)57-54-38-12-14-41(71(62,63)64)31-6-4-3-5-30(31)38;;;;/h3-22,58-59H,48-49H2,1-2H3,(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2C)C3=CC=C(N=NC=4C(N)=CC(N=NC=5C=C6C(=CC5S(=O)(=O)[O-])C=C(C(N=NC7=CC=C(C=8C=CC=CC78)S(=O)(=O)[O-])=C6O)S(=O)(=O)[O-])=CC4N)C(=C3)C)=CC=C1O"}, {"compound_id": 3429471, "pref_name": "(S)-2-(5-(3-(2-PROPYL-4-(THIAZOL-2-YL)PHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "VCBBROSSYZDABH-IBGZPJMESA-N", "inchi": "InChI=1S/C26H29NO4S/c1-2-4-20-15-21(26-27-11-14-32-26)7-10-24(20)31-13-3-12-30-22-8-9-23-18(16-22)5-6-19(23)17-25(28)29/h7-11,14-16,19H,2-6,12-13,17H2,1H3,(H,28,29)/t19-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nccs4"}, {"compound_id": 3240245, "pref_name": "3-HYDROXYBENZYL ALCOHOL", "inchikey": "OKVJCVWFVRATSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2", "smiles": "C1=CC(=CC(=C1)O)CO"}, {"compound_id": 3438213, "pref_name": "2-CHLORO-5-NITRO-BENZOIC ACID N'-(PYRIDINE-4-CARBONYL)-HYDRAZIDE", "inchikey": "PHRZDVMDXAARMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN4O4/c14-11-2-1-9(18(21)22)7-10(11)13(20)17-16-12(19)8-3-5-15-6-4-8/h1-7H,(H,16,19)(H,17,20)", "smiles": "[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)NNC(=O)c2ccncc2"}, {"compound_id": 3261045, "pref_name": "BETA-D-FRUCTOPYRANOSE", "inchikey": "LKDRXBCSQODPBY-ARQDHWQXSA-N", "inchi": "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1", "smiles": "OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3203080, "pref_name": "2-METHYL-1,3-DIOXOLAN-2-YLETHYL ACETATE", "inchikey": "WLYFEPOSQMYULX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O4/c1-6(12-7(2)9)8(3)10-4-5-11-8/h6H,4-5H2,1-3H3", "smiles": "O=C(OC(C)C1(OCCO1)C)C"}, {"compound_id": 3439174, "pref_name": "4-(4-(2-(1H-TETRAZOL-5-YL)BENZAMIDO)BENZYL)-N-BENZYL-5-BUTYL-4H-1,2,4-TRIAZOLE-3-CARBOXAMIDE", "inchikey": "VRSSGHXZYJJXMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29N9O2/c1-2-3-13-25-32-35-27(29(40)30-18-20-9-5-4-6-10-20)38(25)19-21-14-16-22(17-15-21)31-28(39)24-12-8-7-11-23(24)26-33-36-37-34-26/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,30,40)(H,31,39)(H,33,34,36,37)", "smiles": "CCCCc1nnc(C(=O)NCc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3258316, "pref_name": "2-ETHYLHEXYL 14-ETHYL-6,6-DIOCTYL-4,8,11-TRIOXO-5,7,12-TRIOXA-6-STANNAOCTADECA-2,9-DIENOATE", "inchikey": "LUHRVCWDUSUHMP-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H20O4.2C8H17.Sn/c2*1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;2*1-3-5-7-8-6-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-8H2,2H3;/q;;;;+2/p-2/rC40H72O8Sn/c1-7-13-17-19-21-23-31-49(32-24-22-20-18-14-8-2,47-39(43)29-27-37(41)45-33-35(11-5)25-15-9-3)48-40(44)30-28-38(42)46-34-36(12-6)26-16-10-4/h27-30,35-36H,7-26,31-34H2,1-6H3", "smiles": "O=C(OCC(CC)CCCC)C=CC(=O)O[Sn](OC(=O)C=CC(=O)OCC(CC)CCCC)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3229041, "pref_name": "2-AMINOOCTANENITRILE", "inchikey": "CJURZHVBRCKLPN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16N2/c1-2-3-4-5-6-8(10)7-9/h8H,2-6,10H2,1H3", "smiles": "N#CC(N)CCCCCC"}, {"compound_id": 3235969, "pref_name": "3-(2-AMINO-4-METHYLPHENOXY)PROPANESULPHONIC ACID", "inchikey": "XPVVBMXZTSOIQD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO4S/c1-8-3-4-10(9(11)7-8)15-5-2-6-16(12,13)14/h3-4,7H,2,5-6,11H2,1H3,(H,12,13,14)", "smiles": "O=S(=O)(O)CCCOC1=CC=C(C=C1N)C"}, {"compound_id": 3455208, "pref_name": "ETHYL 4-(SEC-BUTYLAMINO)-6-METHYL-1,3,5-TRIAZINE-2-CARBOXYLATE", "inchikey": "IRZGQHAUKORUSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O2/c1-5-7(3)12-11-14-8(4)13-9(15-11)10(16)17-6-2/h7H,5-6H2,1-4H3,(H,12,13,14,15)", "smiles": "CCOC(=O)c1nc(C)nc(NC(C)CC)n1"}, {"compound_id": 3457562, "pref_name": "N1,N4-DIBENZYL-N1,N4-BIS(4-IODOPHENYL)FUMARAMIDE", "inchikey": "WXVCUMPESHSJNI-FMQUCBEESA-N", "inchi": "InChI=1S/C30H24I2N2O2/c31-25-11-15-27(16-12-25)33(21-23-7-3-1-4-8-23)29(35)19-20-30(36)34(22-24-9-5-2-6-10-24)28-17-13-26(32)14-18-28/h1-20H,21-22H2/b20-19+", "smiles": "Ic1ccc(cc1)N(Cc2ccccc2)C(=O)\\C=C\\C(=O)N(Cc3ccccc3)c4ccc(I)cc4"}, {"compound_id": 3238921, "pref_name": "N-DESISOPROPYL DELAVIRDINE", "inchikey": "MTEFFPTUUPAKOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N6O3S/c1-29(27,28)23-14-4-5-16-13(11-14)12-17(22-16)19(26)25-9-7-24(8-10-25)18-15(20)3-2-6-21-18/h2-6,11-12,22-23H,7-10,20H2,1H3", "smiles": "CS(=O)(=O)Nc1ccc2c(c1)cc(C(=O)N1CCN(CC1)c1c(cccn1)N)[nH]2"}, {"compound_id": 3207826, "pref_name": "METHYL 3-CHLOROBENZOATE", "inchikey": "XRDRKVPNHIWTBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3", "smiles": "COC(=O)c1cccc(Cl)c1"}, {"compound_id": 3449738, "pref_name": "2-(4-BENZYLPHENOXY)ACETALDEHYDE O-BUTYL OXIME", "inchikey": "OFUQRSHHVCTJPU-DEDYPNTBSA-N", "inchi": "InChI=1S/C19H23NO2/c1-2-3-14-22-20-13-15-21-19-11-9-18(10-12-19)16-17-7-5-4-6-8-17/h4-13H,2-3,14-16H2,1H3/b20-13+", "smiles": "CCCCO\\N=C\\COc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3242112, "pref_name": "METHYL 2,5-DIMETHYL-2-VINYLHEX-4-ENOATE", "inchikey": "XMOTZXPRFDJZPA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-6-11(4,10(12)13-5)8-7-9(2)3/h6-7H,1,8H2,2-5H3", "smiles": "O=C(OC)C(C=C)(C)CC=C(C)C"}, {"compound_id": 3226636, "pref_name": "PRIFUROLINE", "inchikey": "IYMLHOSZPZHXCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O/c1-16(2)14-8-11(9-15-14)13-7-10-5-3-4-6-12(10)17-13/h3-7,11H,8-9H2,1-2H3", "smiles": "CN(C)C1=NCC(C1)c2oc3ccccc3c2"}, {"compound_id": 3249439, "pref_name": "2,3-ANTHRACENEDICARBONITRILE, 1,4-DIAMINO-9,10-DIHYDRO-9,10-DIOXO-", "inchikey": "QUZJFTXRXJQLBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8N4O2/c17-5-9-10(6-18)14(20)12-11(13(9)19)15(21)7-3-1-2-4-8(7)16(12)22/h1-4H,19-20H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(C#N)c1C#N"}, {"compound_id": 3243820, "pref_name": "DIMETACRINE", "inchikey": "RYQOGSFEJBUZBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3", "smiles": "CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc12"}, {"compound_id": 3227337, "pref_name": "AMYL NITRITE II", "smiles": "C*.CCCCON=O |lp:6:2,7:1,8:2,m:1:3.4|"}, {"compound_id": 3448947, "pref_name": "2-ALLYL-1-BUTOXY-4-ETHOXYBENZENE", "inchikey": "OVSGMYQYBSKUTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-4-7-11-17-15-10-9-14(16-6-3)12-13(15)8-5-2/h5,9-10,12H,2,4,6-8,11H2,1,3H3", "smiles": "CCCCOc1ccc(OCC)cc1CC=C"}, {"compound_id": 3247036, "pref_name": "3-(3,5-DICHLOROPHENYL)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "OGCORJSEYZKHIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl2N2O2/c10-5-1-6(11)3-7(2-5)13-8(14)4-12-9(13)15/h1-3H,4H2,(H,12,15)", "smiles": "Clc1cc(cc(Cl)c1)N1C(=O)CNC1=O"}, {"compound_id": 3234200, "pref_name": "N5-((D-GLUCONOYLAMINO)IMINOMETHYL)-L-ORNITHINE", "inchikey": "RCKGJGAHKOJABY-LOLPMWEVSA-N", "inchi": "InChI=1S/C12H24N4O8/c13-6(12(23)24)2-1-3-14-5-15-16-11(22)10(21)9(20)8(19)7(18)4-17/h5-10,17-21H,1-4,13H2,(H,14,15)(H,16,22)(H,23,24)/t6-,7+,8+,9-,10+/m0/s1", "smiles": "N[C@@H](CCCN=CNNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O"}, {"compound_id": 3444929, "pref_name": "ETHYL N-3-CYANO-4-(4-FLUOROPHENYL)-7,7-DIMETHYL-5-OXO-1-(4-SULFAMOYLPHENYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-2-YLFORMIMIDATE", "inchikey": "DOHRLXSVOQKWQC-WCMJOSRZSA-N", "inchi": "InChI=1S/C27H27FN4O4S/c1-4-36-16-31-26-21(15-29)24(17-5-7-18(28)8-6-17)25-22(13-27(2,3)14-23(25)33)32(26)19-9-11-20(12-10-19)37(30,34)35/h5-12,16,24H,4,13-14H2,1-3H3,(H2,30,34,35)/b31-16+", "smiles": "CCO\\C=N\\C1=C(C#N)C(C2=C(CC(C)(C)CC2=O)N1c3ccc(cc3)S(=O)(=O)N)c4ccc(F)cc4"}, {"compound_id": 3437808, "pref_name": "DICYCLOHEXYLMETHYL-1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "ZSAQOFMKODYKIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H44N4O4S/c1-22-28(31(38)40-20-24-13-7-4-8-14-24)30(27-19-34-33(42-3)37(27)36-26-17-11-6-12-18-26)29(23(2)35-22)32(39)41-21-25-15-9-5-10-16-25/h6,11-12,17-19,24-25,30,35-36H,4-5,7-10,13-16,20-21H2,1-3H3", "smiles": "CSc1ncc(C2C(=C(C)NC(=C2C(=O)OCC3CCCCC3)C)C(=O)OCC4CCCCC4)n1Nc5ccccc5"}, {"compound_id": 3256825, "pref_name": "TRIMETHYL OLEYL AMMONIUM CHLORIDE", "inchikey": "HVLUSYMLLVVXGI-USGGBSEESA-M", "inchi": "InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1/b13-12-", "smiles": "[Cl-].CCCCCCCC/C=CCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3202768, "pref_name": "GLICARAMIDE", "inchikey": "DIBGLVNSPMMGHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H42N6O5S/c1-5-36-28-26(21(4)34-36)27(41-18-16-20(2)3)25(19-32-28)29(37)31-17-15-22-11-13-24(14-12-22)42(39,40)35-30(38)33-23-9-7-6-8-10-23/h11-14,19-20,23H,5-10,15-18H2,1-4H3,(H,31,37)(H2,33,35,38)", "smiles": "CCn1nc(C)c2c(OCCC(C)C)c(cnc12)C(=O)NCCc3ccc(cc3)[S](=O)(=O)NC(=O)NC4CCCCC4"}, {"compound_id": 3250491, "pref_name": "2-(2-NAPHTHYL)-1-THIAINDENE", "inchikey": "VXNMJAGOXHIGRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12S/c1-2-6-14-11-16(10-9-13(14)5-1)18-12-15-7-3-4-8-17(15)19-18/h1-12H", "smiles": "c1c(sc2ccccc12)-c1ccc2ccccc2c1"}, {"compound_id": 3239723, "pref_name": "4BETA-HYDROXY-17BETA-ETHINYLESTRADIOL", "inchikey": "OFVWXERYXWCPBX-FVJLHALJSA-N", "inchi": "InChI=1S/C21H26O3/c1-4-21(24)12-9-17-19(2)10-7-14-13(5-6-16(22)18(14)23)15(19)8-11-20(17,21)3/h1,5-6,15,17,22-24H,7-12H2,2-3H3/t15-,17+,19-,20+,21+/m1/s1", "smiles": "C#C[C@@]1(CC[C@H]2[C@]3(C)CCc4c(ccc(c4O)O)[C@H]3CC[C@]12C)O"}, {"compound_id": 3445844, "pref_name": "1-(NAPHTHA[1,2-D]THIAZOL-2-YL)-3-(3,4,5-TRIMETHOXYPHENYL)UREA", "inchikey": "HTQDYHJFEPHSOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O4S/c1-26-15-10-13(11-16(27-2)19(15)28-3)22-20(25)24-21-23-18-14-7-5-4-6-12(14)8-9-17(18)29-21/h4-11H,1-3H3,(H2,22,23,24,25)", "smiles": "COc1cc(NC(=O)Nc2nc3c(ccc4ccccc34)s2)cc(OC)c1OC"}, {"compound_id": 3254961, "pref_name": "1,1-METHYLENEBIS(4-ISOCYANATOCYCLOHEXANE)", "inchikey": "KORSJDCBLAPZEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2", "smiles": "O=C=NC1CCC(CC2CCC(CC2)N=C=O)CC1"}, {"compound_id": 3123073, "pref_name": "AZD-5122", "inchikey": "QVKPEMXUBULFBM-RISCZKNCSA-N", "inchi": "InChI=1S/C18H23F2N5O4S2/c1-11(14(27)9-26)21-15-8-16(24-31(28,29)25-6-3-7-25)23-18(22-15)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,26-27H,3,6-7,9-10H2,1H3,(H2,21,22,23,24)/t11-,14+/m1/s1", "smiles": "C[C@@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO"}, {"compound_id": 3243253, "pref_name": "2-CHLORO-6-PHENYLPHENOL", "inchikey": "XBILVINOJVKEHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,14H", "smiles": "Oc1c(cccc1Cl)c1ccccc1"}, {"compound_id": 3223660, "pref_name": "1,3,3-TRIMETHYL-2-[(METHYLPHENYLHYDRAZONO)METHYL]-3H-INDOLIUM CHLORIDE", "inchikey": "LBIIFZVMMKQPOY-UHFFFAOYSA-M", "inchi": "InChI=1/C19H22N3.ClH/c1-19(2)16-12-8-9-13-17(16)21(3)18(19)14-20-22(4)15-10-6-5-7-11-15;/h5-14H,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].N(=CC1=[N+](C=2C=CC=CC2C1(C)C)C)N(C=3C=CC=CC3)C"}, {"compound_id": 3429040, "pref_name": "N-[2-(2-DIMETHYLAMINO-ETHYL)-1,3-DIOXO-2,3-DIHYDRO-1H-DIBENZO[DE,H]ISOQUINOLIN-11-YL]-ACETAMIDE", "inchikey": "KWSJPMWUJXREKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O3/c1-13(26)23-17-9-5-7-15-12-14-6-4-8-16-18(14)20(19(15)17)22(28)25(21(16)27)11-10-24(2)3/h4-9,12H,10-11H2,1-3H3,(H,23,26)", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4cccc(NC(=O)C)c4c(C1=O)c23"}, {"compound_id": 3235041, "pref_name": "PHENOL, 4-[(E)-[(4-METHOXYPHENYL)METHYLENE]AMINO]-, ACETATE (ESTER)", "inchikey": "HOYWVKUPOCFKOT-GZTJUZNOSA-N", "inchi": "InChI=1S/C16H15NO3/c1-12(18)20-16-9-5-14(6-10-16)17-11-13-3-7-15(19-2)8-4-13/h3-11H,1-2H3/b17-11+", "smiles": "CC(=O)OC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC"}, {"compound_id": 3448148, "pref_name": "6-BROMO-3-ISOBUTYL-2-PROPOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "QWPNDLGDVPBTMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21BrNO2PS/c1-4-7-17-19(20)16(9-11(2)3)10-12-8-13(15)5-6-14(12)18-19/h5-6,8,11H,4,7,9-10H2,1-3H3", "smiles": "CCCOP1(=S)Oc2ccc(Br)cc2CN1CC(C)C"}, {"compound_id": 3443160, "pref_name": "3-HYDROXY-4-(5-OXOPENTYLIDENEAMINO)NAPHTHALENE-1-SULFONIC ACID", "inchikey": "JUSZWZCXNDLMFE-LZYBPNLTSA-N", "inchi": "InChI=1S/C15H15NO5S/c17-9-5-1-4-8-16-15-12-7-3-2-6-11(12)14(10-13(15)18)22(19,20)21/h2-3,6-10,18H,1,4-5H2,(H,19,20,21)/b16-8+", "smiles": "Oc1cc(c2ccccc2c1\\N=C\\CCCC=O)S(=O)(=O)O"}, {"compound_id": 3434363, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-(4-(DIMETHYLAMINO)PHENYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "XWEFSCDKJOCADZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24ClN7O3/c1-32(2)20-8-6-19(7-9-20)25-27(16-29,17-30)23(21-4-3-13-38-21)24(35(36)37)26-33(11-12-34(25)26)15-18-5-10-22(28)31-14-18/h3-10,13-14,23,25H,11-12,15H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2N3CCN(Cc4ccc(Cl)nc4)C3=C(C(c5occc5)C2(C#N)C#N)[N+](=O)[O-]"}, {"compound_id": 3443461, "pref_name": "(2-AMINO-5,7-DIHYDRO-4H-THIENO[2,3-C]THIOPYRAN-3-YL)(4-CHLOROPHENYL)METHANONE", "inchikey": "FZQBILOPRIABJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNOS2/c15-9-3-1-8(2-4-9)13(17)12-10-5-6-18-7-11(10)19-14(12)16/h1-4H,5-7,16H2", "smiles": "Nc1sc2CSCCc2c1C(=O)c3ccc(Cl)cc3"}, {"compound_id": 3192877, "pref_name": "3-CHLORO-2-METHYLPROPIONITRILE", "inchikey": "XXZVBSPSFVERCB-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6ClN/c1-4(2-5)3-6/h4H,2H2,1H3", "smiles": "N#CC(C)CCl"}, {"compound_id": 2319470, "pref_name": "LANOPEPDEN MESYLATE", "inchikey": "UNGNACZMQRGYNV-URBRKQAFSA-N", "inchi": "InChI=1S/C22H34FN7O4.CH4O3S/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16;1-5(2,3)4/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26);1H3,(H,2,3,4)/t17-,18+;/m1./s1", "smiles": "CS(=O)(=O)O.Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOC[C@@H]3C2)n1"}, {"compound_id": 3251505, "pref_name": "(2-NITRO-1-PROPENYL)BENZENE", "inchikey": "WGSVFWFSJDAYBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3", "smiles": "CC(=CC1=CC=CC=C1)[N+]([O-])=O"}, {"compound_id": 3243373, "pref_name": "(E)-2-METHYLOCT-6-EN-2-OL", "inchikey": "PCITYCRXSBKQDR-SNAWJCMRSA-N", "inchi": "InChI=1/C9H18O/c1-4-5-6-7-8-9(2,3)10/h4-5,10H,6-8H2,1-3H3", "smiles": "OC(C)(C)CCCC=CC"}, {"compound_id": 3448104, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-3-(1-FLUOROETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "DPYSTEWYIMSIQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23ClFN3O/c1-11(20)15-14(19)16(23(5)22-15)17(24)21-10-12-6-8-13(9-7-12)18(2,3)4/h6-9,11H,10H2,1-5H3,(H,21,24)", "smiles": "CC(F)c1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl"}, {"compound_id": 3240753, "pref_name": "DURANTOSIDE II", "inchikey": "DVQVHBAATHWQAS-OALRNCSFSA-N", "smiles": "C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC)O"}, {"compound_id": 3207095, "pref_name": "2,2',6,6'-TETRABROMOBIPHENYL", "inchikey": "RAIZQBVLCDNAOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16/h1-6H", "smiles": "BrC1=CC=CC(Br)=C1C1=C(Br)C=CC=C1Br;Brc1cccc(Br)c1c2c(Br)cccc2Br"}, {"compound_id": 3195254, "pref_name": "2-[[(2-AMINO-5-CHLOROPHENYL)PHENYLMETHYLENE]AMINO]ETHANOL", "inchikey": "DRRPSTDRWJZCBV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15ClN2O/c16-12-6-7-14(17)13(10-12)15(18-8-9-19)11-4-2-1-3-5-11/h1-7,10,19H,8-9,17H2", "smiles": "ClC1=CC=C(N)C(=C1)C(=NCCO)C=2C=CC=CC2"}, {"compound_id": 3216782, "pref_name": "2-BUTANONE, 3,3-DIMETHYL-1-(METHYLTHIO)-", "inchikey": "MHHUUPYWCAKNBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14OS/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3", "smiles": "CSCC(=O)C(C)(C)C"}, {"compound_id": 3250089, "pref_name": "LUTEOLIN-7-GLUCURONIDE", "inchikey": "VSUOKLTVXQRUSG-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "c1cc(c(cc1c1cc(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O)O"}, {"compound_id": 3446922, "pref_name": "N-(2,4-DICHLOROPHENYL)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "QZQCXQYJHRNANJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14Cl2F3N3O2/c1-27-9-14(17(28)25-16-6-5-13(20)8-15(16)21)18(26-27)29-10-11-3-2-4-12(7-11)19(22,23)24/h2-9H,10H2,1H3,(H,25,28)", "smiles": "Cn1cc(C(=O)Nc2ccc(Cl)cc2Cl)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3258091, "pref_name": "9-FLUORO-11\u00df,17A-DIHYDROXY-17-(S)-LACTOYLANDROSTA-1,4-DIEN-3-ONE 17\u00df-ACETATE", "inchikey": "XRJCKPFSAIBXCM-QZIXMDIESA-N", "inchi": "InChI=1/C24H31FO6/c1-13(26)20(29)23(30)10-8-17-18-6-5-15-11-16(28)7-9-21(15,3)24(18,25)19(31-14(2)27)12-22(17,23)4/h7,9,11,13,17-19,26,30H,5-6,8,10,12H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)C(O)C)C4(C)CC(OC(=O)C)C32F)C"}, {"compound_id": 3237526, "pref_name": "N-(1-OXOOCTADECYL)-DL-METHIONINE", "inchikey": "RYUVEEZMMFRGGS-NRFANRHFSA-N", "inchi": "InChI=1/C23H45NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h21H,3-20H2,1-2H3,(H,24,25)(H,26,27)", "smiles": "O=C(NC(C(=O)O)CCSC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3198483, "pref_name": "2-AMINO-4,6-DICHLOROPHENOL", "inchikey": "WASQBNCGNUTVNI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5Cl2NO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,9H2", "smiles": "ClC=1C=C(Cl)C(O)=C(N)C1"}, {"compound_id": 3255791, "pref_name": "(4S,5S)-3,4-DIMETHYL-5-PHENYL-1,3-OXAZOLIDIN-2-ONE", "inchikey": "MNYARIILPGRTQL-WCBMZHEXSA-N", "inchi": "InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10+/m0/s1", "smiles": "C[C@H]1[C@@H](OC(=O)N1C)C1=CC=CC=C1"}, {"compound_id": 3243644, "pref_name": "(E)-HEX-3-ENYL BUTYRATE", "inchikey": "ZCHOPXVYTWUHDS-AATRIKPKSA-N", "inchi": "InChI=1/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3", "smiles": "CCCC(=O)OCCC=CCC"}, {"compound_id": 2321514, "pref_name": "TIAPROFENIC ACID", "inchikey": "GUHPRPJDBZHYCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)", "smiles": "CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1"}, {"compound_id": 3447647, "pref_name": "CLERODENDRIN D", "inchikey": "LHFSTOLZQVESJD-JORUAPMBSA-N", "inchi": "InChI=1S/C29H42O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h8-9,15-16,19-24,26,32H,7,10-14H2,1-6H3/t15-,16+,19+,20+,21+,22-,23-,24-,26-,27-,28-,29+/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@](C)([C@H](C)C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]13CO3)[C@@H]4C[C@H]5C=CO[C@H]5O4"}, {"compound_id": 3245044, "pref_name": "FENAMIPHOS SULFONE", "inchikey": "LVNYJXIBJFXIRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)", "smiles": "CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)(=O)C)C"}, {"compound_id": 3455268, "pref_name": "3-(3,5-DIMETHYLBENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "JNXRWUGWWNXGJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F3N2O/c1-13-7-14(2)9-16(8-13)12-27-20-19(10-15(3)25-26-20)17-5-4-6-18(11-17)21(22,23)24/h4-11H,12H2,1-3H3", "smiles": "Cc1cc(C)cc(COc2nnc(C)cc2c3cccc(c3)C(F)(F)F)c1"}, {"compound_id": 3248630, "pref_name": "3-FLUOROIODOBENZENE", "inchikey": "VSKSBSORLCDRHS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4FI/c7-5-2-1-3-6(8)4-5/h1-4H", "smiles": "FC1=CC=CC(I)=C1"}, {"compound_id": 3239634, "pref_name": "1,1,3-TRIMETHYL-2-THIOUREA", "inchikey": "JAEZSIYNWDWMMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)", "smiles": "CNC(=S)N(C)C"}, {"compound_id": 3227142, "pref_name": "HYDROCORTISONE TEBUTATE", "inchikey": "FNFPHNZQOKBKHN-KAJVQRHHSA-N", "inchi": "InChI=1S/C27H40O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h12,18-20,23,29,32H,6-11,13-15H2,1-5H3/t18-,19+,20+,23-,25+,26-,27+/m1/s1", "smiles": "CC(C)(C)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C"}, {"compound_id": 3440594, "pref_name": "(S)-2-(8-METHOXY-3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YLAMINO)ETHYL 2-ACETAMIDO-3-METHYLBUTANOATE", "inchikey": "WVAXLVTVEQHDLK-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H26N2O6/c1-11(2)17(23-13(4)24)21(27)29-10-9-22-18-12(3)19(25)14-7-6-8-15(28-5)16(14)20(18)26/h6-8,11,17,22H,9-10H2,1-5H3,(H,23,24)/t17-/m0/s1", "smiles": "COc1cccc2C(=O)C(=C(NCCOC(=O)[C@@H](NC(=O)C)C(C)C)C(=O)c12)C"}, {"compound_id": 3204673, "pref_name": "1-PHENYLAZIRIDINE", "inchikey": "YKNKBBMRKMLLJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N/c1-2-4-8(5-3-1)9-6-7-9/h1-5H,6-7H2", "smiles": "C1CN1c1ccccc1"}, {"compound_id": 3460912, "pref_name": "SID103163098 ", "inchikey": "ASULFKAEJNDRAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11FN4O2S/c16-11-3-5-12(6-4-11)18-13(21)9-23-15-20-19-14(22-15)10-2-1-7-17-8-10/h1-8H,9H2,(H,18,21)", "smiles": "Fc1ccc(NC(=O)CSc2oc(nn2)c3cccnc3)cc1"}, {"compound_id": 2319321, "pref_name": "RAMOSETRON HYDROCHLORIDE", "inchikey": "XIXYTCLDXQRHJO-RFVHGSKJSA-N", "inchi": "InChI=1S/C17H17N3O.ClH/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14;/h2-5,9-11H,6-8H2,1H3,(H,18,19);1H/t11-;/m1./s1", "smiles": "Cl.Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21"}, {"compound_id": 3438197, "pref_name": "N-[4-(2-CHLORO-4-FLUOROPHENYL)-THIAZOL-2-YL]-2-MORPHOLIN-4-YL-ACETAMIDE", "inchikey": "CHYKUKQOHSYCND-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClFN3O2S/c16-12-7-10(17)1-2-11(12)13-9-23-15(18-13)19-14(21)8-20-3-5-22-6-4-20/h1-2,7,9H,3-6,8H2,(H,18,19,21)", "smiles": "Fc1ccc(c(Cl)c1)c2csc(NC(=O)CN3CCOCC3)n2"}, {"compound_id": 2126693, "pref_name": "FENOBAM", "inchikey": "UNFQKKSADLVQJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN4O2.H2O/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8;/h2-5H,6H2,1H3,(H2,13,14,15,17,18);1H2", "smiles": "CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1.O"}, {"compound_id": 3457999, "pref_name": "2,4-DICHLORO-2'-HYDROXY-4',6'-DIISOPRENYLOXYCHALCONE", "inchikey": "WSOIJCLXJOPFKV-SOFGYWHQSA-N", "inchi": "InChI=1S/C24H24Cl2O4/c1-15(2)9-10-29-23-13-19(30-14-16(3)4)12-22(28)24(23)21(27)8-6-17-5-7-18(25)11-20(17)26/h5-9,11-14,28H,10H2,1-4H3/b8-6+", "smiles": "CC(=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)\\C=C\\c2ccc(Cl)cc2Cl)C"}, {"compound_id": 3211147, "pref_name": "LEUKOTRIENE C-2", "inchikey": "KVSDCBWIPGWMGL-IQFOYCAVSA-N", "inchi": "InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(32)29(40)33(20-28(38)39)26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31-32H2,1H3,(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9+,12-11+,16-13+/t22-,23-,24-,25?/m0/s1", "smiles": "CCCCCC=C/C/C=C/C=C/C=C/C(SC[C@H](N)C(=O)N(CC(O)=O)C(=O)CC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O"}, {"compound_id": 3456569, "pref_name": "N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-IODOBENZAMIDE", "inchikey": "MQSPTMAPMSHDLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClIN3OS/c16-10-7-5-9(6-8-10)14-19-20-15(22-14)18-13(21)11-3-1-2-4-12(11)17/h1-8H,(H,18,20,21)", "smiles": "Clc1ccc(cc1)c2nnc(NC(=O)c3ccccc3I)s2"}, {"compound_id": 3427214, "pref_name": "ETHYL 4-(2-(TERT-BUTYLAMINO)ETHOXY)-3-METHYLBENZOFURAN-2-CARBOXYLATE ", "inchikey": "DLNSNOYTEZNQIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO4/c1-6-21-17(20)16-12(2)15-13(8-7-9-14(15)23-16)22-11-10-19-18(3,4)5/h7-9,19H,6,10-11H2,1-5H3", "smiles": "CCOC(=O)c1oc2cccc(OCCNC(C)(C)C)c2c1C"}, {"compound_id": 3432440, "pref_name": "6-(3,4,5-TRIMETHOXYPHENYL)-5H-PYRROLO[3,4-B]PYRAZINE-5,7(6H)-DIONE", "inchikey": "JNESZYJVSXNOJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O5/c1-21-9-6-8(7-10(22-2)13(9)23-3)18-14(19)11-12(15(18)20)17-5-4-16-11/h4-7H,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)N2C(=O)c3nccnc3C2=O"}, {"compound_id": 3199185, "pref_name": "2,2-DIMETHYLPROPANE-1,3-DIYL BIS(CHLOROFORMATE)", "inchikey": "ROPHHOGKCLJYID-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10Cl2O4/c1-7(2,3-12-5(8)10)4-13-6(9)11/h3-4H2,1-2H3", "smiles": "CC(C)(COC(=O)Cl)COC(=O)Cl"}, {"compound_id": 3450609, "pref_name": "2-[HYDROXY-[2-(SULFAMOYLAMINO)PHENYL]METHYL]-4,6-DIMETHOXY-PYRIMIDINE", "inchikey": "RMUZBOHGKZAMHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O5S/c1-21-10-7-11(22-2)16-13(15-10)12(18)8-5-3-4-6-9(8)17-23(14,19)20/h3-7,12,17-18H,1-2H3,(H2,14,19,20)", "smiles": "COc1cc(OC)nc(n1)C(O)c2ccccc2NS(=O)(=O)N"}, {"compound_id": 3459125, "pref_name": "1-(5-CHLORO-2-HYDROXYPHENYL)-3-(3,4-DIHYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "UFVPVDHVDZHXOB-DAFODLJHSA-N", "inchi": "InChI=1S/C15H11ClO4/c16-10-3-6-13(18)11(8-10)12(17)4-1-9-2-5-14(19)15(20)7-9/h1-8,18-20H/b4-1+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2cc(Cl)ccc2O)cc1O"}, {"compound_id": 3450065, "pref_name": "5-[[4-(3,4-DIMETHOXYBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "BUVXEHSEIGDEQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O5S/c1-24-15-8-5-12(10-16(15)25-2)18(23)26-13-6-3-11(4-7-13)9-14-17(22)21-19(27)20-14/h3-8,10,14H,9H2,1-2H3,(H2,20,21,22,27)", "smiles": "COc1ccc(cc1OC)C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3232429, "pref_name": "2-ANTHRACENECARBOXAMIDE, 3-HYDROXY-N-(2-METHYLPHENYL)-", "inchikey": "XCDIDHPTOCAKAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17NO2/c1-14-6-2-5-9-20(14)23-22(25)19-12-17-10-15-7-3-4-8-16(15)11-18(17)13-21(19)24/h2-13,24H,1H3,(H,23,25)", "smiles": "Cc1c(NC(=O)c2c(O)cc3cc4ccccc4cc3c2)cccc1"}, {"compound_id": 3206547, "pref_name": "(2H)CHLOROFORM", "inchikey": "HEDRZPFGACZZDS-MICDWDOJSA-N", "inchi": "InChI=1S/CHCl3/c2-1(3)4/h1H/i1D", "smiles": "ClC(Cl)(Cl)[2H]"}, {"compound_id": 3254114, "pref_name": "3-FLUORO-3-PHENYLALANINE", "inchikey": "HECUEIAXNNOLLY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10FNO2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H,12,13)", "smiles": "O=C(O)C(N)C(F)C=1C=CC=CC1"}, {"compound_id": 3235799, "pref_name": "4-METHYL-2-NONYL-1,3-DIOXOLANE", "inchikey": "SJLDHKPBFAHHSI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O2/c1-3-4-5-6-7-8-9-10-13-14-11-12(2)15-13/h12-13H,3-11H2,1-2H3", "smiles": "O1CC(OC1CCCCCCCCC)C"}, {"compound_id": 3202784, "pref_name": "2-(4-(3-(4-CHLOROPHENYL)-2-PYRAZOLIN-1-YL)PHENYLSULFONYL)ETHYLDIMETHYLAMMONIUM FORMATE", "inchikey": "UOOLKMBHYQVDNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN3O2S/c1-22(2)13-14-26(24,25)18-9-7-17(8-10-18)23-12-11-19(21-23)15-3-5-16(20)6-4-15/h3-10H,11-14H2,1-2H3", "smiles": "CN(C)CCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1"}, {"compound_id": 3238017, "pref_name": "(1)(1ALPHA,2ALPHA,5BETA)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL SALICYLATE", "inchikey": "HHJUQKQNWTWFHP-DVJFUJMWSA-M", "inchi": "InChI=1S/C17H26O3/c1-11(2)13-8-7-12(3)10-14(13)17(16(19)20)9-5-4-6-15(17)18/h4-6,11-14,18H,7-10H2,1-3H3,(H,19,20)/t12-,13+,14-,17-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)CC1[C@@]1(CC=CC=C1O)C([O-])=O"}, {"compound_id": 3227945, "pref_name": "CYCLOHEPTANE", "inchikey": "DMEGYFMYUHOHGS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2", "smiles": "C1CCCCCC1"}, {"compound_id": 3214868, "pref_name": "1-FLUORO-3-(TRANS-4-PROPYLCYCLOHEXYL)BENZENE", "inchikey": "UCPPGQWSQUGPEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21F/c1-2-4-12-7-9-13(10-8-12)14-5-3-6-15(16)11-14/h3,5-6,11-13H,2,4,7-10H2,1H3", "smiles": "CCCC1CCC(CC1)C2=CC(=CC=C2)F"}, {"compound_id": 3453715, "pref_name": "6-FLUORO-N-(1,1,1-TRIFLUOROBUTAN-2-YL)-7-(2,4,6-TRIFLUOROPHENYL)PYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "WZWPSFOVESNUAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F7N4/c1-2-10(17(22,23)24)27-13-12(11-8(19)5-7(18)6-9(11)20)15(21)28-16-14(13)25-3-4-26-16/h3-6,10H,2H2,1H3,(H,26,27,28)", "smiles": "CCC(Nc1c(c(F)nc2nccnc12)c3c(F)cc(F)cc3F)C(F)(F)F"}, {"compound_id": 2319833, "pref_name": "KETAZOLAM", "inchikey": "PWAJCNITSBZRBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3", "smiles": "CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1"}, {"compound_id": 3237940, "pref_name": "4,4-DIMETHYL OXAZOLIDINE", "inchikey": "GUQMDNQYMMRJPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO/c1-5(2)3-7-4-6-5/h6H,3-4H2,1-2H3", "smiles": "CC1(COCN1)C"}, {"compound_id": 3432097, "pref_name": "3A,4,9,9A-TETRAHYDRO-2-[FURAN-2-YL-METHYL]-4,9[1',2']-BENZENO-1H-BENZ-[F]-ISOINDOLE-1,3-(2H)-DIONE ", "inchikey": "GPVATJZRGXIQPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17NO3/c25-22-20-18-14-7-1-2-8-15(14)19(17-10-4-3-9-16(17)18)21(20)23(26)24(22)12-13-6-5-11-27-13/h1-11,18-21H,12H2", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1Cc6occc6"}, {"compound_id": 3123009, "pref_name": "IDREVLORIDE", "inchikey": "HBZAZSCNDMDWEU-GNZRQIOVSA-N", "inchi": "InChI=1S/C30H49ClN8O7/c1-2-3-4-7-14-39(17-21(41)24(43)25(44)22(42)18-40)15-16-46-20-11-9-19(10-12-20)8-5-6-13-35-30(34)38-29(45)23-27(32)37-28(33)26(31)36-23/h9-12,21-22,24-25,40-44H,2-8,13-18H2,1H3,(H4,32,33,37)(H3,34,35,38,45)/t21-,22+,24?,25+/m0/s1", "smiles": "CCCCCCN(CCOc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C[C@H](O)C(O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3458493, "pref_name": "N-SINAPOYL-TRYPTOPHAN METHYL ESTER", "inchikey": "KLJTYTYHMHMDQR-BLGFXRMMSA-N", "inchi": "InChI=1S/C23H24N2O6/c1-29-19-10-14(11-20(30-2)22(19)27)8-9-21(26)25-18(23(28)31-3)12-15-13-24-17-7-5-4-6-16(15)17/h4-11,13,18,24,27H,12H2,1-3H3,(H,25,26)/b9-8+/t18-/m0/s1", "smiles": "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)\\C=C\\c3cc(OC)c(O)c(OC)c3"}, {"compound_id": 3460168, "pref_name": "3-(4-(4-CHLOROPHENYL)-3-PHENYLTHIAZOL-2(3H)-YLIDENEAMINO)-2,5-DIMETHYL-4-OXO-3,4-DIHYDROTHIENO-[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "LUAYSQUSCRQWOM-COOPMVRXSA-N", "inchi": "InChI=1S/C24H18ClN5O2S2/c1-13-19-22(34-20(13)21(26)31)27-14(2)30(23(19)32)28-24-29(17-6-4-3-5-7-17)18(12-33-24)15-8-10-16(25)11-9-15/h3-12H,1-2H3,(H2,26,31)/b28-24-", "smiles": "CC1=Nc2sc(C(=O)N)c(C)c2C(=O)N1\\N=C\\3/SC=C(N3c4ccccc4)c5ccc(Cl)cc5"}, {"compound_id": 3218196, "pref_name": "TRIDECAN-2-OL", "inchikey": "HKOLRKVMHVYNGG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h13-14H,3-12H2,1-2H3", "smiles": "OC(C)CCCCCCCCCCC"}, {"compound_id": 3443590, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID[4-(PHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "YXCXCOCMDOXBCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22N4O6S/c32-14-13-31-16-22(26(34)21-15-23(33)24-20(25(21)31)7-4-12-28-24)27(35)29-17-8-10-19(11-9-17)38(36,37)30-18-5-2-1-3-6-18/h1-12,15-16,30,32-33H,13-14H2,(H,29,35)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccccc3)C(=O)c4cc(O)c5ncccc5c14"}, {"compound_id": 3233092, "pref_name": "4-[(4-CHLORO-5-METHYL-2-SULPHOPHENYL)AZO]-3-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "BZRQQRFJGITEMV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H13ClN2O6S/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,22H,1H3,(H,23,24)(H,25,26,27)", "smiles": "Cc3cc(N=Nc1c2ccccc2cc(C(O)=O)c1O)c(cc3Cl)S(O)(=O)=O"}, {"compound_id": 3255947, "pref_name": "CHLOROTRICYCLOHEXYLSTANNANE", "inchikey": "OJVZYIKTLISAIH-UHFFFAOYSA-M", "inchi": "InChI=1/3C6H11.ClH.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H;/q;;;;+1/p-1/rC18H33ClSn/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2", "smiles": "Cl[Sn](C1CCCCC1)(C2CCCCC2)C3CCCCC3"}, {"compound_id": 3201215, "pref_name": "METHYL P-(TRICHLOROMETHYL)BENZOATE", "inchikey": "PWFPDRYHJFGZDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Cl3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3", "smiles": "COC(=O)c1ccc(cc1)C(Cl)(Cl)Cl"}, {"compound_id": 3260475, "pref_name": "1,2,3,4,8-PENTACHLORODIBENZOFURAN", "inchikey": "ZCTNDJSCLPJCRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-2-6-5(3-4)7-8(14)9(15)10(16)11(17)12(7)18-6/h1-3H", "smiles": "ClC1=CC=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C1;Clc1ccc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2c1"}, {"compound_id": 3249569, "pref_name": "NONAGLYCOL ETHER SULFATE", "inchikey": "TWHSEFKMFIDNSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O15S/c23-1-2-27-3-4-28-5-6-29-7-8-30-9-10-31-11-12-32-13-14-33-15-16-34-17-18-35-19-20-36-21-22-37-38(24,25)26/h23H,1-22H2,(H,24,25,26)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3222792, "pref_name": "9BETA,11BETA-EPOXY-16ALPHA,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "MJJGOAZIKWEYHG-APPPZISSSA-N", "inchi": "InChI=1S/C21H26O6/c1-18-6-5-12(23)7-11(18)3-4-13-14-8-15(24)20(26,16(25)10-22)19(14,2)9-17-21(13,18)27-17/h5-7,13-15,17,22,24,26H,3-4,8-10H2,1-2H3/t13-,14-,15+,17+,18-,19-,20-,21-/m0/s1", "smiles": "C[C@]12CC3O[C@]43[C@@H](CCC3=CC(=O)C=C[C@]43C)[C@@H]1CC(O)[C@]2(O)C(=O)CO"}, {"compound_id": 3244213, "pref_name": "METHYL 2-[[(TRIMETHYL-3-CYCLOHEXEN-1-YL)METHYLENE]AMINO]BENZOATE", "inchikey": "ZEIURLXALIRALL-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23NO2/c1-17(2)11-7-8-12-18(17,3)13-19-15-10-6-5-9-14(15)16(20)21-4/h5-7,9-11,13H,8,12H2,1-4H3", "smiles": "O=C(OC)C=1C=CC=CC1N=CC2(C)CCC=CC2(C)C"}, {"compound_id": 3456577, "pref_name": "2,6-DIMETHOXY-N-(5-P-TOLYL-1,3,4-THIADIAZOL-2-YL)BENZAMIDE", "inchikey": "UWEXURYTNACCOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O3S/c1-11-7-9-12(10-8-11)17-20-21-18(25-17)19-16(22)15-13(23-2)5-4-6-14(15)24-3/h4-10H,1-3H3,(H,19,21,22)", "smiles": "COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccc(C)cc3"}, {"compound_id": 3236536, "pref_name": "CARBAMIC ACID, (HYDROXYMETHYL)-, METHYL ESTER", "inchikey": "QLIOROOVARTAMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO3/c1-7-3(6)4-2-5/h5H,2H2,1H3,(H,4,6)", "smiles": "COC(=O)NCO"}, {"compound_id": 3442230, "pref_name": "N-(1-(4-FLUOROPHENYL)ETHYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "PFRQWJATOYSRTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F4N3/c1-12-10-18(15-4-3-5-16(11-15)20(22,23)24)19(27-26-12)25-13(2)14-6-8-17(21)9-7-14/h3-11,13H,1-2H3,(H,25,27)", "smiles": "CC(Nc1nnc(C)cc1c2cccc(c2)C(F)(F)F)c3ccc(F)cc3"}, {"compound_id": 3238135, "pref_name": "1-PROPENE, 3-(1,1-DIMETHYLETHOXY)-", "inchikey": "FHVRTMVXBVDWCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-5-6-8-7(2,3)4/h5H,1,6H2,2-4H3", "smiles": "CC(C)(C)OCC=C"}, {"compound_id": 3451838, "pref_name": "N-(2,4-DIMETHOXYPHENYL)-2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)ACETAMIDE", "inchikey": "GVLZNZAXHMEGTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O5S/c1-13-21-20(15-7-5-6-8-18(15)31(27,28)24(21)2)23-25(13)12-19(26)22-16-10-9-14(29-3)11-17(16)30-4/h5-11H,12H2,1-4H3,(H,22,26)", "smiles": "COc1ccc(NC(=O)Cn2nc3c4ccccc4S(=O)(=O)N(C)c3c2C)c(OC)c1"}, {"compound_id": 3257810, "pref_name": "2H-AZEPIN-2-ONE, HEXAHYDRO-1-(HYDROXYMETHYL)-", "inchikey": "QBUDWHWPQWURCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO2/c9-6-8-5-3-1-2-4-7(8)10/h9H,1-6H2", "smiles": "OCN1CCCCCC1=O"}, {"compound_id": 3205728, "pref_name": "5-(ETHYLSULPHONYL)-N-METHYL-1,3,4-THIADIAZOL-2-AMINE", "inchikey": "ISONFYGBTNNSIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3O2S2/c1-3-12(9,10)5-8-7-4(6-2)11-5/h3H2,1-2H3,(H,6,7)", "smiles": "CCS(=O)(=O)c1nnc(NC)s1"}, {"compound_id": 3197310, "pref_name": "ETHYLHEXYL ACETOXYS- TEARATE", "inchikey": "DDGZCTKMHAYRKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H54O4/c1-5-8-10-17-21-27(32-25(4)29)22-18-15-13-11-12-14-16-19-23-28(30)31-24-26(7-3)20-9-6-2/h26-27H,5-24H2,1-4H3", "smiles": "CCCCCCC(CCCCCCCCCCC(=O)OCC(CC)CCCC)OC(C)=O"}, {"compound_id": 3457713, "pref_name": "6-(CYCLOHEXYLMETHOXY)-5-(FURAN-2-YL)PYRIMIDINE-2,4-DIAMINE", "inchikey": "OHNHTBOWNRDJKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N4O2/c16-13-12(11-7-4-8-20-11)14(19-15(17)18-13)21-9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H4,16,17,18,19)", "smiles": "Nc1nc(N)c(c(OCC2CCCCC2)n1)c3occc3"}, {"compound_id": 3253786, "pref_name": "EICOSANOIC ACID, BUTYL ESTER", "inchikey": "WZRBMKGXBAVSQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(25)26-23-6-4-2/h3-23H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)OCCCC"}, {"compound_id": 3198754, "pref_name": "4'-HYDROXY-2'-GLUTATHION-DESCHLORODICLOFENAC", "inchikey": "XTFRUXITOHUVCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27ClN4O9S/c25-14-8-13(30)9-18(22(14)29-16-4-2-1-3-12(16)7-20(32)33)39-11-17(23(36)27-10-21(34)35)28-19(31)6-5-15(26)24(37)38/h1-4,8-9,15,17,29-30H,5-7,10-11,26H2,(H,27,36)(H,28,31)(H,32,33)(H,34,35)(H,37,38)", "smiles": "NC(CCC(=O)NC(CSc1cc(O)cc(Cl)c1Nc1ccccc1CC(O)=O)C(=O)NCC(O)=O)C(O)=O"}, {"compound_id": 3436322, "pref_name": "N-(4-CHLOROPHENYL)-6-METHYL-2-OXO-4-(THIOPHEN-2-YL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE ", "inchikey": "LHNQRNWTPRIZQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O2S/c1-9-13(15(21)19-11-6-4-10(17)5-7-11)14(20-16(22)18-9)12-3-2-8-23-12/h2-8,14H,1H3,(H,19,21)(H2,18,20,22)", "smiles": "CC1=C(C(NC(=O)N1)c2cccs2)C(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3451332, "pref_name": "N-(4-PYRROL-1-YL)-4-BROMO BENZOYL)BENZOIC ACIDHYDRAZIDE", "inchikey": "ZSFCTLNLWSYABA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrN3O2/c19-15-7-3-13(4-8-15)17(23)20-21-18(24)14-5-9-16(10-6-14)22-11-1-2-12-22/h1-12H,(H,20,23)(H,21,24)", "smiles": "Brc1ccc(cc1)C(=O)NNC(=O)c2ccc(cc2)n3cccc3"}, {"compound_id": 3429368, "pref_name": "2-(4-((4'-CHLORO-4-(2-OXOPYRROLIDIN-1-YL)BIPHENYL-2-YL)METHOXY)-2-FLUOROPHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "NIBYCXOKANETJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H33ClFN3O4/c38-26-11-8-23(9-12-26)30-15-13-28(41-18-4-7-35(41)43)19-25(30)22-46-29-14-16-31(32(39)21-29)36-40-33-20-24(37(44)45)10-17-34(33)42(36)27-5-2-1-3-6-27/h8-17,19-21,27H,1-7,18,22H2,(H,44,45)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4cc(ccc4c5ccc(Cl)cc5)N6CCCC6=O)cc3F)n2C7CCCCC7"}, {"compound_id": 3259874, "pref_name": "ACETAMIDE, N-PHENYL-N-[3-(TETRAHYDRO-1,3-DIMETHYL-2,4,6-TRIOXO-5(2H)-PYRIMIDINYLIDENE)-1-PROPENYL]-", "inchikey": "NOXHIROCWZYZHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O4/c1-12(21)20(13-8-5-4-6-9-13)11-7-10-14-15(22)18(2)17(24)19(3)16(14)23/h4-11H,1-3H3/b11-7+", "smiles": "CN1C(=O)N(C)C(=O)C(=C/C=C/N(C(=O)C)c2ccccc2)C1=O"}, {"compound_id": 3196966, "pref_name": "HEXANEDIOIC ACID, DIETHENYL ESTER", "inchikey": "JZQAAQZDDMEFGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-4H,1-2,5-8H2", "smiles": "C=COC(=O)CCCCC(=O)OC=C"}, {"compound_id": 2127840, "pref_name": "PINAVERIUM BROMIDE", "inchikey": "IKGXLCMLVINENI-UHFFFAOYSA-M", "inchi": "InChI=1S/C26H41BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h15,17,19,21-22H,5-14,16,18H2,1-4H3;1H/q+1;/p-1", "smiles": "COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC.[Br-]"}, {"compound_id": 3215795, "pref_name": "2-THIAZOLIDINONE", "inchikey": "SLYRGJDSFOCAAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NOS/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)", "smiles": "O=C1NCCS1"}, {"compound_id": 3213861, "pref_name": "ETHANOL, 2-[BIS(PHENYLMETHYL)AMINO]-", "inchikey": "WTTWSMJHJFNCQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO/c18-12-11-17(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,18H,11-14H2", "smiles": "OCCN(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3429773, "pref_name": "N1-(7-CHLOROQUINOLIN-4-YL)PROPANE-1,3-DIAMINE ", "inchikey": "YXPOTYIIRALLPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClN3/c13-9-2-3-10-11(15-6-1-5-14)4-7-16-12(10)8-9/h2-4,7-8H,1,5-6,14H2,(H,15,16)", "smiles": "NCCCNc1ccnc2cc(Cl)ccc12"}, {"compound_id": 3434045, "pref_name": "METHYL 7-(2-METHOXYBENZOYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "FNJDMGFVVWAENX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N2O4/c1-27-19-9-4-3-6-14(19)21(25)13-10-11-16-18(12-13)23-17-8-5-7-15(20(17)24-16)22(26)28-2/h3-12H,1-2H3", "smiles": "COC(=O)c1cccc2nc3cc(ccc3nc12)C(=O)c4ccccc4OC"}, {"compound_id": 3240858, "pref_name": "ICOSAMETHYLNONASILOXANE", "inchikey": "XVNZQBSRKFXKSM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H60O8Si9/c1-29(2,3)21-31(7,8)23-33(11,12)25-35(15,16)27-37(19,20)28-36(17,18)26-34(13,14)24-32(9,10)22-30(4,5)6/h1-20H3", "smiles": "O([Si](O[Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C)(C)C)[Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C"}, {"compound_id": 3218321, "pref_name": "(4Z)-4-ETHYLIDENE-7,13-DIHYDROXY-7-(HYDROXYMETHYL)-6-METHYLIDENE-2,9-DIOXA-14-AZATRICYCLO[9.5.1.014,17]HEPTADEC-11-ENE-3,8-DIONE", "inchikey": "QYQIWFZWIVRCDH-JYOAFUTRSA-N", "inchi": "InChI=1S/C18H23NO7/c1-3-11-6-10(2)18(24,9-20)17(23)25-8-12-7-14(21)19-5-4-13(15(12)19)26-16(11)22/h3,7,13-15,20-21,24H,2,4-6,8-9H2,1H3/b11-3-", "smiles": "C/C=C1/CC(=C)C(CO)(C(=O)OCC2=CC(N3CCC(C23)OC1=O)O)O"}, {"compound_id": 2123372, "pref_name": "CEFUROXIME", "inchikey": "JFPVXVDWJQMJEE-IZRZKJBUSA-N", "inchi": "InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1"}, {"compound_id": 3227964, "pref_name": "[D-MET1,D-ASP3]MC-LR", "inchikey": "AKMHMZBZMVAHQA-OWQGMYRZSA-N", "inchi": "InChI=1S/C50H76N10O12S/c1-28(2)24-38-47(67)59-39(49(70)71)27-41(61)54-35(16-13-22-53-50(51)52)45(65)55-34(18-17-29(3)25-30(4)40(72-8)26-33-14-11-10-12-15-33)31(5)43(63)57-37(48(68)69)19-20-42(62)60(7)32(6)44(64)56-36(21-23-73-9)46(66)58-38/h10-12,14-15,17-18,25,28,30-31,34-40H,6,13,16,19-24,26-27H2,1-5,7-9H3,(H,54,61)(H,55,65)(H,56,64)(H,57,63)(H,58,66)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b18-17+,29-25+/t30-,31-,34-,35-,36+,37+,38-,39+,40-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CCSC)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3254626, "pref_name": "IDROPRANOLOL", "inchikey": "JKLYFQUDQSQWRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h4-5,7-9,12,14,17-18H,3,6,10-11H2,1-2H3", "smiles": "CC(C)NCC(O)COc1cccc2CCC=Cc12"}, {"compound_id": 3245140, "pref_name": "METHANEDIAMINE, N,N,N',N'-TETRAETHYL-", "inchikey": "UNEXJVCWJSHFNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22N2/c1-5-10(6-2)9-11(7-3)8-4/h5-9H2,1-4H3", "smiles": "CCN(CC)CN(CC)CC"}, {"compound_id": 3213934, "pref_name": "11\u00df,21-DIHYDROXYPREGN-4-ENE-3,20-DIONE 21-ACETATE", "inchikey": "WKQCPUMQBMFPLC-ZWFCQKKLSA-N", "inchi": "InChI=1/C23H32O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h10,16-19,21,26H,4-9,11-12H2,1-3H3", "smiles": "O=C(OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C"}, {"compound_id": 2123764, "pref_name": "DRONEDARONE", "inchikey": "ZQTNQVWKHCQYLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3", "smiles": "CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1"}, {"compound_id": 3210693, "pref_name": "6-METHYLHEPTAN-2-OL", "inchikey": "FCOUHTHQYOMLJT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-7(2)5-4-6-8(3)9/h7-9H,4-6H2,1-3H3", "smiles": "OC(C)CCCC(C)C"}, {"compound_id": 3224471, "pref_name": "3,5-DIMETHYLHEX-1-EN-3-OL", "inchikey": "AOOGNPSUQVRFMF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-5-8(4,9)6-7(2)3/h5,7,9H,1,6H2,2-4H3", "smiles": "OC(C=C)(C)CC(C)C"}, {"compound_id": 3449098, "pref_name": "3,5-DIMETHYLPHENYL METHYLCARBAMATE", "inchikey": "CVQODEWAPZVVBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)", "smiles": "CNC(=O)Oc1cc(C)cc(C)c1"}, {"compound_id": 3240966, "pref_name": "OCTREOTIDE", "inchikey": "DEQANNDTNATYII-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)", "smiles": "CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1"}, {"compound_id": 3202866, "pref_name": "C12-ALKYL-4-ETHOXY-SULFATE", "inchikey": "ACSZGWVXTPNMNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O8S/c1-2-3-4-5-6-7-8-9-10-11-12-24-13-14-25-15-16-26-17-18-27-19-20-28-29(21,22)23/h2-20H2,1H3,(H,21,22,23)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3193616, "pref_name": "N,N'-1,3-PHENYLENEDIMALEIMIDE", "inchikey": "IPJGAEWUPXWFPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O4/c17-11-4-5-12(18)15(11)9-2-1-3-10(8-9)16-13(19)6-7-14(16)20/h1-8H", "smiles": "O=C1C=CC(=O)N1c1cc(ccc1)N1C(=O)C=CC1=O"}, {"compound_id": 3438174, "pref_name": "4-ALLYL-2-METHOXYPHENYL [1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]ACETATE", "inchikey": "BYMQVRPNPVAVEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26ClNO5/c1-5-6-19-7-14-26(27(15-19)35-4)36-28(32)17-23-18(2)31(25-13-12-22(34-3)16-24(23)25)29(33)20-8-10-21(30)11-9-20/h5,7-16H,1,6,17H2,2-4H3", "smiles": "COc1ccc2c(c1)c(CC(=O)Oc3ccc(CC=C)cc3OC)c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3258368, "pref_name": "(1S,5S) 2,6,6-TRIMETHYL-BICYCLO(3.1.1)HEPT-2-ENE", "inchikey": "GRWFGVWFFZKLTI-IUCAKERBSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1", "smiles": "CC1=CC[C@H]2C[C@@H]1C2(C)C"}, {"compound_id": 2123753, "pref_name": "DOXAZOSIN MESYLATE", "inchikey": "VJECBOKJABCYMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)", "smiles": "COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O"}, {"compound_id": 3240043, "pref_name": "METHYL [7-HYDROXY-8-[(2-HYDROXY-4-NITROPHENYL)AZO]-1-NAPHTHYL]-CARBAMATE", "inchikey": "SVYDTVMSLRWKLE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14N4O6/c1-28-18(25)19-13-4-2-3-10-5-8-14(23)17(16(10)13)21-20-12-7-6-11(22(26)27)9-15(12)24/h2-9,23-24H,1H3,(H,19,25)", "smiles": "O=C(OC)NC=1C=CC=C2C=CC(O)=C(N=NC3=CC=C(C=C3O)[N+](=O)[O-])C21"}, {"compound_id": 3234431, "pref_name": "1-(6-AMINO-1,3-BENZODIOXOL-5-YL)ETHAN-1-ONE", "inchikey": "DWTHYSZSRJOMSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3H,4,10H2,1H3", "smiles": "CC(=O)c1c(N)cc2OCOc2c1"}, {"compound_id": 3446907, "pref_name": "RS-TRANS-4-BROMO-N-(4-CHLOROBENZYL)-N-ISOBUTYL-5-METHYLHEX-2-ENAMIDE", "inchikey": "GQRVRHLOJSBLJE-MDZDMXLPSA-N", "inchi": "InChI=1S/C18H25BrClNO/c1-13(2)11-21(12-15-5-7-16(20)8-6-15)18(22)10-9-17(19)14(3)4/h5-10,13-14,17H,11-12H2,1-4H3/b10-9+", "smiles": "CC(C)CN(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(Br)C(C)C"}, {"compound_id": 3444318, "pref_name": "3BETA-ACETOXY-16ALPHA-(2-METHOXY ETHOXY)-PREGN-5-EN-20-ONE", "inchikey": "WQOMBXVQUKOYTF-SQLUACQTSA-N", "inchi": "InChI=1S/C26H40O5/c1-16(27)24-23(30-13-12-29-5)15-22-20-7-6-18-14-19(31-17(2)28)8-10-25(18,3)21(20)9-11-26(22,24)4/h6,19-24H,7-15H2,1-5H3/t19-,20+,21-,22-,23+,24-,25-,26-/m0/s1", "smiles": "COCCO[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)C)OC(=O)C"}, {"compound_id": 2319527, "pref_name": "ADL-5747", "inchikey": "ALGHKWSXJUQNJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)17-9-10-18(21(27)15-17)20-16-24(11-13-25-14-12-24)29-22-8-6-5-7-19(20)22/h5-10,15-16,25,27H,3-4,11-14H2,1-2H3", "smiles": "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1"}, {"compound_id": 3196051, "pref_name": "3-PHENYLPROPYL PHENYLACETATE", "inchikey": "KBXZBPLAQDTVAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O2/c18-17(14-16-10-5-2-6-11-16)19-13-7-12-15-8-3-1-4-9-15/h1-6,8-11H,7,12-14H2", "smiles": "O=C(Cc1ccccc1)OCCCc1ccccc1"}, {"compound_id": 3450016, "pref_name": "4-HYDROXY-3-MESITYL-1-(METHOXYMETHOXY)-5,5-DIMETHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "OEZVSJRWKQBCMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO4/c1-10-7-11(2)13(12(3)8-10)14-15(19)17(4,5)18(16(14)20)22-9-21-6/h7-8,19H,9H2,1-6H3", "smiles": "COCON1C(=O)C(=C(O)C1(C)C)c2c(C)cc(C)cc2C"}, {"compound_id": 3248896, "pref_name": "BIS(PENTABROMOBENZYL) TETRABROMOTEREPHTHALATE", "inchikey": "RIYVASNPCAGQKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H4Br14O4/c23-7-3(8(24)16(32)19(35)15(7)31)1-39-21(37)5-11(27)13(29)6(14(30)12(5)28)22(38)40-2-4-9(25)17(33)20(36)18(34)10(4)26/h1-2H2", "smiles": "O=C(OCC=1C(Br)=C(Br)C(Br)=C(Br)C1Br)C2=C(Br)C(Br)=C(C(=O)OCC=3C(Br)=C(Br)C(Br)=C(Br)C3Br)C(Br)=C2Br"}, {"compound_id": 3460141, "pref_name": "1-AMINO-3-[2-(4-FLUOROPHENOXY)QUINOLIN-3-YL]PYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "YWOVKZTUIWMLNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H15FN6O/c29-17-9-11-18(12-10-17)36-28-19(13-16-5-1-2-6-22(16)34-28)25-20(14-30)26(32)35-24-8-4-3-7-23(24)33-27(35)21(25)15-31/h1-13H,32H2", "smiles": "Nc1c(C#N)c(c2cc3ccccc3nc2Oc4ccc(F)cc4)c(C#N)c5nc6ccccc6n15"}, {"compound_id": 3457262, "pref_name": "1,3-DIHYDROXYPROPAN-2-YL PENTADECA-5,7-DIENOATE", "inchikey": "BBTHDALVDNNXRG-BNFZFUHLSA-N", "inchi": "InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-17(15-19)16-20/h8-11,17,19-20H,2-7,12-16H2,1H3/b9-8+,11-10+", "smiles": "CCCCCCC\\C=C\\C=C\\CCCC(=O)OC(CO)CO"}, {"compound_id": 3436734, "pref_name": "N1-(2-FLUOROBENZYLIDENE)BENZHYDRAZIDE", "inchikey": "BXIIVGFLDBHJKU-MHWRWJLKSA-N", "inchi": "InChI=1S/C14H11FN2O/c15-13-9-5-4-8-12(13)10-16-17-14(18)11-6-2-1-3-7-11/h1-10H,(H,17,18)/b16-10+", "smiles": "Fc1ccccc1\\C=N\\NC(=O)c2ccccc2"}, {"compound_id": 3201048, "pref_name": "N-HYDROXYMETHYLBENZAMIDE", "inchikey": "UOUBPDZUBVJZOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)", "smiles": "C1=CC=C(C=C1)C(=O)NCO"}, {"compound_id": 3227203, "pref_name": "1H-BENZIMIDAZOLE-2-PENTANAMINE", "inchikey": "XTJRXHPNZGDOGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N3/c13-9-5-1-2-8-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,1-2,5,8-9,13H2,(H,14,15)", "smiles": "NCCCCCc1nc2ccccc2[nH]1"}, {"compound_id": 3213453, "pref_name": "1,3-DICHLORO-1,3-DIMETHYL-1,3-DIVINYLDISILOXANE", "inchikey": "QNXUEHHVVZBQHD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12Cl2OSi2/c1-5-10(3,7)9-11(4,8)6-2/h5-6H,1-2H2,3-4H3", "smiles": "Cl[Si](O[Si](Cl)(C=C)C)(C=C)C"}, {"compound_id": 3216938, "pref_name": "3-CHLORO-2-HYDROXYPROPYL ACRYLATE", "inchikey": "POTYORUTRLSAGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9ClO3/c1-2-6(9)10-4-5(8)3-7/h2,5,8H,1,3-4H2", "smiles": "O=C(OCC(O)CCl)C=C"}, {"compound_id": 3437783, "pref_name": "2-(4-NITROPHENYLIMINO)-5-(4-HYDROXY-3-METHOXYBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "GLEZKNYIXXUBBC-DHDCSXOGSA-N", "inchi": "InChI=1S/C17H13N3O5S/c1-25-14-8-10(2-7-13(14)21)9-15-16(22)19-17(26-15)18-11-3-5-12(6-4-11)20(23)24/h2-9,21H,1H3,(H,18,19,22)/b15-9-", "smiles": "COc1cc(\\C=C\\2/S\\C(=N\\c3ccc(cc3)[N+](=O)[O-])\\NC2=O)ccc1O"}, {"compound_id": 2123119, "pref_name": "AZELASTINE HYDROCHLORIDE", "inchikey": "YEJAJYAHJQIWNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H", "smiles": "CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl"}, {"compound_id": 3250281, "pref_name": "PEBULATE", "inchikey": "SGEJQUSYQTVSIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3", "smiles": "CCCCN(CC)C(=O)SCCC"}, {"compound_id": 3233416, "pref_name": "2-(N-(2,4-DIMETHYLPHENYL)CARBAMOYL)-3-NAPHTHYL ACETATE", "inchikey": "FMPROMIJBCXFNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19NO3/c1-13-8-9-19(14(2)10-13)22-21(24)18-11-16-6-4-5-7-17(16)12-20(18)25-15(3)23/h4-12H,1-3H3,(H,22,24)", "smiles": "CC(=O)Oc1cc2c(cccc2)cc1C(=O)Nc1ccc(C)cc1C"}, {"compound_id": 3238460, "pref_name": "ETHYL 4-CHLORO-2-ETHOXYPYRIMIDINE-5-CARBOXYLATE", "inchikey": "GRLKBTHCYBPJBT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11ClN2O3/c1-3-14-8(13)6-5-11-9(15-4-2)12-7(6)10/h5H,3-4H2,1-2H3", "smiles": "O=C(OCC)C1=CN=C(N=C1Cl)OCC"}, {"compound_id": 3243064, "pref_name": "(4R)-5-(METHOXYCARBONYL)-2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLIC ACID", "inchikey": "JPXPPUOCSLMCHK-CQSZACIVSA-N", "inchi": "InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)/t14-/m1/s1", "smiles": "CC1=C([C@@H](c2cccc(c2)N(=O)=O)C(=C(C)N1)C(=O)OC)C(=O)O"}, {"compound_id": 3446862, "pref_name": "4-(4-ETHOXYPHENYL)-3 PROPARGYLTHIO-4H-1,2,4-TRIAZOLE", "inchikey": "DTAXKMWAIDPDSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3OS/c1-3-9-18-13-15-14-10-16(13)11-5-7-12(8-6-11)17-4-2/h1,5-8,10H,4,9H2,2H3", "smiles": "CCOc1ccc(cc1)n2cnnc2SCC#C"}, {"compound_id": 3258635, "pref_name": "ARABINOFURANOSYLURACIL", "inchikey": "DRTQHJPVMGBUCF-CCXZUQQUSA-N", "inchi": "InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N1C=CC(=O)NC1=O"}, {"compound_id": 3256736, "pref_name": "1-CHLORO-4-ISOPROPYL-3-NITROBENZENE", "inchikey": "AOTRFBGCYAXAPY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10ClNO2/c1-6(2)8-4-3-7(10)5-9(8)11(12)13/h3-6H,1-2H3", "smiles": "O=[N+]([O-])C1=CC(Cl)=CC=C1C(C)C"}, {"compound_id": 3448471, "pref_name": "(Z)-P-TOLYL(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "ZAXYLAAAIVGNKL-MEFGMAGPSA-N", "inchi": "InChI=1S/C22H19F3N2O2/c1-15-7-9-16(10-8-15)21(27-28-2)19-6-4-3-5-17(19)14-29-20-12-11-18(13-26-20)22(23,24)25/h3-13H,14H2,1-2H3/b27-21-", "smiles": "CO\\N=C(\\c1ccc(C)cc1)/c2ccccc2COc3ccc(cn3)C(F)(F)F"}, {"compound_id": 3216095, "pref_name": "DIETHYL DIMETHYLMALONATE", "inchikey": "UELKSYXXNGHTSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-5-12-7(10)9(3,4)8(11)13-6-2/h5-6H2,1-4H3", "smiles": "CCOC(=O)C(C)(C)C(=O)OCC"}, {"compound_id": 3234751, "pref_name": "1-TETRADECYLPYRIDINIUM BROMIDE", "inchikey": "HJNAJKBRYDFICV-UHFFFAOYSA-M", "inchi": "InChI=1/C19H34N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20;/h13,15-16,18-19H,2-12,14,17H2,1H3;1H/q+1;/p-1", "smiles": "[Br-].C=1C=C[N+](=CC1)CCCCCCCCCCCCCC"}, {"compound_id": 3259345, "pref_name": "3-[(1,2-DIMETHYL-1H-INDOL-3-YL)AZO]-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOLIUM CHLORIDE", "inchikey": "XYEHEPLBCCJJHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N5/c1-15-14-20(26(25(15)4)17-10-6-5-7-11-17)22-23-21-16(2)24(3)19-13-9-8-12-18(19)21/h5-14H,1-4H3/q+1", "smiles": "[Cl-].Cn1c(C)c(N=Nc2cc(C)n(C)[n+]2c3ccccc3)c4ccccc14;Cn1c(C)c(N=Nc2cc(C)n(C)[n+]2c3ccccc3)c4ccccc14.CC([O-])=O"}, {"compound_id": 2321109, "pref_name": "DABUZALGRON", "inchikey": "FOYWMEJSRSBQGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15)", "smiles": "Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O"}, {"compound_id": 3227145, "pref_name": "PYRIFLUQUINAZON", "inchikey": "MIOBBYRMXGNORL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-8,28H,9-10H2,1H3", "smiles": "CC(=O)N1C2=C(CN(C1=O)NCC3=CN=CC=C3)C=C(C=C2)C(C(F)(F)F)(C(F)(F)F)F"}, {"compound_id": 3441600, "pref_name": "(E)-13-(4-NITROBENZYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "NZIIZCUZXTUPMR-FCDQGJHFSA-N", "inchi": "InChI=1S/C21H31N3O4/c25-21-10-8-6-4-2-1-3-5-7-9-19(15-16-22-21)23-28-17-18-11-13-20(14-12-18)24(26)27/h11-14H,1-10,15-17H2,(H,22,25)/b23-19+", "smiles": "[O-][N+](=O)c1ccc(CO\\N=C\\2/CCCCCCCCCCC(=O)NCC2)cc1"}, {"compound_id": 3210928, "pref_name": "2,4,6-TRIS(1-METHYLETHYL)BENZOIC ACID", "inchikey": "ULVHAZFBJJXIDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18)", "smiles": "CC(C)c1cc(C(C)C)c(C(=O)O)c(c1)C(C)C"}, {"compound_id": 3459359, "pref_name": "17-[(PYRIDIN-2-YL)AMINO]-17-AZAPENTACYCLO[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]NONADECA-2,4,6,9(14),10,12-HEXAENE-16,18-DIONE", "inchikey": "URMNJKFZZCEBLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N3O2/c27-22-20-18-13-7-1-2-8-14(13)19(16-10-4-3-9-15(16)18)21(20)23(28)26(22)25-17-11-5-6-12-24-17/h1-12,18-21H,(H,24,25)", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1Nc6ccccn6"}, {"compound_id": 3235939, "pref_name": "BEPAFANT", "inchikey": "FWYVRZOREBYLCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN5O2S/c1-13-26-27-19-12-25-21(15-4-2-3-5-17(15)24)20-16-10-14(11-18(16)32-23(20)29(13)19)22(30)28-6-8-31-9-7-28/h2-5,14H,6-12H2,1H3", "smiles": "Cc1nnc2CN=C(c3ccccc3Cl)c4c5CC(Cc5sc4n12)C(=O)N6CCOCC6"}, {"compound_id": 2320542, "pref_name": "ALVERINE CITRATE", "inchikey": "RYHCACJBKCOBTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3435584, "pref_name": "2-(5-(4-CHLOROPHENYL)FURAN-2-YL)-5-P-TOLYL-1,3,4-OXADIAZOLE", "inchikey": "LBNRVFHSKZBYON-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN2O2/c1-12-2-4-14(5-3-12)18-21-22-19(24-18)17-11-10-16(23-17)13-6-8-15(20)9-7-13/h2-11H,1H3", "smiles": "Cc1ccc(cc1)c2oc(nn2)c3oc(cc3)c4ccc(Cl)cc4"}, {"compound_id": 3242333, "pref_name": "6'-FLUORO-3'-METHYL-2-(TRIFLUOROMETHYL)BENZOPHENONE", "inchikey": "OGWYQHNHSHDXQV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10F4O/c1-9-6-7-13(16)11(8-9)14(20)10-4-2-3-5-12(10)15(17,18)19/h2-8H,1H3", "smiles": "O=C(C=1C=CC=CC1C(F)(F)F)C2=CC(=CC=C2F)C"}, {"compound_id": 3194870, "pref_name": "2,3,4,5,6-PENTAFLUOROANILINE", "inchikey": "NOXLGCOSAFGMDV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2F5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2", "smiles": "FC=1C(F)=C(F)C(N)=C(F)C1F"}, {"compound_id": 2123226, "pref_name": "BRIGATINIB", "inchikey": "AILRADAXUVEEIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)", "smiles": "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": 3255000, "pref_name": "PERFLUOROOCTANEAMIDE BETAINE", "inchikey": "FTAFFTSOJBRORR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F15N2O3/c1-32(2,6-7(33)34)5-3-4-31-8(35)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h3-6H2,1-2H3,(H-,31,33,34,35)", "smiles": "C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC([O-])=O"}, {"compound_id": 3443411, "pref_name": "PROPYL 5-(2-FLUOROPHENYL)-1-METHYL-4,5-DIHYDRO-1H-IMIDAZOL-2-YLCARBAMATE", "inchikey": "AXWXKLQGQGBCCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18FN3O2/c1-3-8-20-14(19)17-13-16-9-12(18(13)2)10-6-4-5-7-11(10)15/h4-7,12H,3,8-9H2,1-2H3,(H,16,17,19)", "smiles": "CCCOC(=O)NC1=NCC(N1C)c2ccccc2F"}, {"compound_id": 3255792, "pref_name": "1,1,1,3,3-PENTACHLOROBUTANE", "inchikey": "FFBFEBDZFWMXBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5Cl5/c1-3(5,6)2-4(7,8)9/h2H2,1H3", "smiles": "CC(Cl)(Cl)CC(Cl)(Cl)Cl"}, {"compound_id": 3439698, "pref_name": "(2S,3R,4S,5R,6R)-2-((1S,4AS,6S,7R,7AS)-6-ACETOXY-4-(METHOXYCARBONYL)-7-METHYL-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-1-YLOXY)-6-((3-METHYLBUT-2-ENOYLOXY)METHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIYL TRIACETATE", "inchikey": "RZEWSBLDAYTLLG-OJCMBWMHSA-N", "inchi": "InChI=1S/C30H40O15/c1-13(2)9-23(35)38-12-22-25(41-16(5)32)26(42-17(6)33)27(43-18(7)34)30(44-22)45-29-24-14(3)21(40-15(4)31)10-19(24)20(11-39-29)28(36)37-8/h9,11,14,19,21-22,24-27,29-30H,10,12H2,1-8H3/t14-,19+,21-,22+,24+,25+,26-,27+,29-,30-/m0/s1", "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C=C(C)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]3[C@@H](C)[C@H](C[C@H]13)OC(=O)C"}, {"compound_id": 3221650, "pref_name": "BENZENESULFONIC ACID, 3-CHLORO-4-[[4-[ETHYL(PHENYLMETHYL)AMINO]PHENYL]AZO]-", "inchikey": "WMSKOATWQHRPJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClN3O3S/c1-2-25(15-16-6-4-3-5-7-16)18-10-8-17(9-11-18)23-24-21-13-12-19(14-20(21)22)29(26,27)28/h3-14H,2,15H2,1H3,(H,26,27,28)/b24-23-", "smiles": "CCN(Cc1ccccc1)c1ccc(cc1)N=Nc1c(Cl)cc(cc1)S(=O)(=O)O"}, {"compound_id": 3247706, "pref_name": "2-BROMO-9,11\u00df-DICHLORO-6\u00df-FLUORO-17,21-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "COPPKORMSHCPRR-HKXOFBAYSA-N", "inchi": "InChI=1/C25H28BrCl2FO6/c1-12(30)34-11-21(33)24(35-13(2)31)6-5-14-15-7-18(29)16-8-19(32)17(26)9-23(16,4)25(15,28)20(27)10-22(14,24)3/h8-9,14-15,18,20H,5-7,10-11H2,1-4H3", "smiles": "O=C1C=C2C(F)CC3C4CCC(OC(=O)C)(C(=O)COC(=O)C)C4(C)CC(Cl)C3(Cl)C2(C=C1Br)C"}, {"compound_id": 3234667, "pref_name": "N-ETHYL-N-(4-HYDROXYBUTYL)NITROSAMINE", "inchikey": "SAWPRHGGVOPPSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O2/c1-2-8(7-10)5-3-4-6-9/h9H,2-6H2,1H3", "smiles": "CCN(CCCCO)N=O"}, {"compound_id": 3226229, "pref_name": "4,6-DIMETHYLPYRIMIDIN-2-OL", "inchikey": "WHEQVHAIRSPYDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)", "smiles": "Cc1cc(C)[nH]c(=O)n1"}, {"compound_id": 3225977, "pref_name": "TRISODIUM 7-[[4-[[[[2-METHOXY-4-[(3-SULPHONATOPHENYL)AZO]PHENYL]AMINO]CARBONYL]AMINO]-O-TOLYL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "FWLOBTCGBAFLDZ-UHFFFAOYSA-K", "inchi": "InChI=1/C31H26N6O11S3.3Na/c1-18-12-20(8-10-27(18)37-36-22-7-6-19-13-25(50(42,43)44)17-30(26(19)15-22)51(45,46)47)32-31(38)33-28-11-9-23(16-29(28)48-2)35-34-21-4-3-5-24(14-21)49(39,40)41;;;/h3-17H,1-2H3,(H2,32,33,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C3C=C(C=C(C3=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C1)C)NC4=CC=C(N=NC5=CC=CC(=C5)S(=O)(=O)[O-])C=C4OC"}, {"compound_id": 3451848, "pref_name": "N-(2,4-DIMETHOXYBENZYL)-2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)ACETAMIDE", "inchikey": "OYOFJYQUIGKHCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N4O5S/c1-14-22-21(17-7-5-6-8-19(17)32(28,29)25(22)2)24-26(14)13-20(27)23-12-15-9-10-16(30-3)11-18(15)31-4/h5-11H,12-13H2,1-4H3,(H,23,27)", "smiles": "COc1ccc(CNC(=O)Cn2nc3c4ccccc4S(=O)(=O)N(C)c3c2C)c(OC)c1"}, {"compound_id": 3458766, "pref_name": "3-(METHOXYIMINO)-3-(4-METHOXYPHENYL)PROPANALO-METHYL OXIME", "inchikey": "QOONHJGBBFGWDY-CPUWGDESSA-N", "inchi": "InChI=1S/C12H16N2O3/c1-15-11-6-4-10(5-7-11)12(14-17-3)8-9-13-16-2/h4-7,9H,8H2,1-3H3/b13-9+,14-12-", "smiles": "CO\\N=C\\C\\C(=N\\OC)\\c1ccc(OC)cc1"}, {"compound_id": 3261229, "pref_name": "DISODIUM N-[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRACENYL)AMINO]PHENYL]-N-(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)-\u00df-ALANINATE", "inchikey": "IBGZZMMADFIRMG-UHFFFAOYSA-L", "inchi": "InChI=1/C27H18ClF2N5O7S.2Na/c28-21-25(29)33-27(30)34-26(21)35(10-9-18(36)37)13-7-5-12(6-8-13)32-16-11-17(43(40,41)42)22(31)20-19(16)23(38)14-3-1-2-4-15(14)24(20)39;;/h1-8,11,32H,9-10,31H2,(H,36,37)(H,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])CCN(C1=CC=C(C=C1)NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])C=5N=C(F)N=C(F)C5Cl"}, {"compound_id": 3457557, "pref_name": "N1,N4-BIS(4-BROMOPHENYL)-N1,N4-BIS(4-METHYLBENZYL)FUMARAMIDE", "inchikey": "PLDWFLABSYARTP-FMQUCBEESA-N", "inchi": "InChI=1S/C32H28Br2N2O2/c1-23-3-7-25(8-4-23)21-35(29-15-11-27(33)12-16-29)31(37)19-20-32(38)36(30-17-13-28(34)14-18-30)22-26-9-5-24(2)6-10-26/h3-20H,21-22H2,1-2H3/b20-19+", "smiles": "Cc1ccc(CN(C(=O)\\C=C\\C(=O)N(Cc2ccc(C)cc2)c3ccc(Br)cc3)c4ccc(Br)cc4)cc1"}, {"compound_id": 3229851, "pref_name": "P-((UNDECAFLUOROHEXENYL)OXY)BENZENESULPHONYL CHLORIDE", "inchikey": "JHPOMBWYTNUPKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4ClF11O3S/c13-28(25,26)6-3-1-5(2-4-6)27-8(15)7(14)9(16,17)10(18,19)11(20,21)12(22,23)24/h1-4H/b8-7-", "smiles": "FC(OC1=CC=C(C=C1)S(Cl)(=O)=O)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3432651, "pref_name": "CARVEOL", "inchikey": "BAVONGHXFVOKBV-AXDSSHIGSA-N", "inchi": "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9?,10-/m0/s1", "smiles": "CC(=C)C1CC=C(C)[C@@H](O)C1"}, {"compound_id": 3230663, "pref_name": "ACTODIGIN", "inchikey": "ACLJAFRNPZVVIW-SBCQLKMNSA-N", "inchi": "InChI=1S/C29H44O9/c1-27-9-5-16(37-26-24(33)23(32)22(31)21(14-30)38-26)13-15(27)3-4-20-19(27)6-10-28(2)18(7-11-29(20,28)35)17-8-12-36-25(17)34/h8,15-16,18-24,26,30-33,35H,3-7,9-14H2,1-2H3/t15-,16+,18-,19+,20-,21?,22?,23?,24?,26?,27+,28-,29+/m1/s1", "smiles": "C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CCOC5=O)OC6OC(CO)C(O)C(O)C6O"}, {"compound_id": 3201813, "pref_name": "DIBUTYLDIPHENYLSTANNANE", "inchikey": "DTYWIPLKZHQUMW-UHFFFAOYSA-N", "inchi": "InChI=1/2C6H5.2C4H9.Sn/c2*1-2-4-6-5-3-1;2*1-3-4-2;/h2*1-5H;2*1,3-4H2,2H3;/rC20H28Sn/c1-3-5-17-21(18-6-4-2,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16H,3-6,17-18H2,1-2H3", "smiles": "C=1C=CC(=CC1)[Sn](C=2C=CC=CC2)(CCCC)CCCC"}, {"compound_id": 3198026, "pref_name": "N,N'-DIHEXADECYL-N,N'-BIS(2-HYDROXYETHYL)PROPANEDIAMIDE", "inchikey": "CQZOUFLZOOXAML-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H74N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-35(40)33-36(41)39(34-37(42)43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,42-43H,3-34H2,1-2H3,(H,38,40)", "smiles": "CCCCCCCCCCCCCCCCNC(=O)CC(=O)N(CCCCCCCCCCCCCCCC)CC(O)O"}, {"compound_id": 2320996, "pref_name": "MAGNESIA, [MILK OF]", "inchikey": "VTHJTEIRLNZDEV-UHFFFAOYSA-L", "inchi": "InChI=1S/Mg.2H2O/h;2*1H2/q+2;;/p-2", "smiles": "[Mg+2].[OH-].[OH-]"}, {"compound_id": 3225361, "pref_name": "1-(2,6-DIHYDROXY-4-METHOXY-3-METHYLPHENYL)BUTAN-1-ONE", "inchikey": "GJRJTYFSORWKBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3", "smiles": "CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O"}, {"compound_id": 3211164, "pref_name": "N-[5-[(2-BUTOXY-2-HYDROXYETHYL)AMINO]-2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "HFRNBOQRHDDPJN-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25ClN6O8/c1-4-5-6-36-20(30)11-23-17-9-15(24-12(2)29)16(10-19(17)35-3)25-26-21-14(22)7-13(27(31)32)8-18(21)28(33)34/h7-10,20,23,30H,4-6,11H2,1-3H3,(H,24,29)", "smiles": "O=C(NC=1C=C(NCC(O)OCCCC)C(OC)=CC1N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C"}, {"compound_id": 3234656, "pref_name": "6-CHLORO-8-HYDROXY-4-[(1-HYDROXYCYCLOPROPYL)ETHYNYL]-4-(TRIFLUOROMETHYL)-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE", "inchikey": "WILFXLMJFSKQRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClF3NO4/c15-7-5-8-10(9(20)6-7)19-11(21)23-13(8,14(16,17)18)4-3-12(22)1-2-12/h5-6,20,22H,1-2H2,(H,19,21)", "smiles": "Oc1cc(Cl)cc2c1NC(=O)OC2(C#CC1(O)CC1)C(F)(F)F"}, {"compound_id": 3240506, "pref_name": "12-HYDROXYDODECANOIC ACID", "inchikey": "ZDHCZVWCTKTBRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)", "smiles": "C(CCCCCC(=O)O)CCCCCO"}, {"compound_id": 3457413, "pref_name": "2-CHLORO-N-(1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "ZQMRUOLNPQGIHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4ClN3OS/c5-1-3(9)7-4-8-6-2-10-4/h2H,1H2,(H,7,8,9)", "smiles": "ClCC(=O)Nc1nncs1"}, {"compound_id": 3445313, "pref_name": "2-(((1H-BENZO[D]IMIDAZOL-2-YL)METHYL)(1H-BENZO[D]IMIDAZOL-2-YL)AMINO)ETHANOL", "inchikey": "MEIZOQLJUOTFHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N5O/c23-10-9-22(17-20-14-7-3-4-8-15(14)21-17)11-16-18-12-5-1-2-6-13(12)19-16/h1-8,23H,9-11H2,(H,18,19)(H,20,21)", "smiles": "OCCN(Cc1nc2ccccc2[nH]1)c3nc4ccccc4[nH]3"}, {"compound_id": 3237468, "pref_name": "NONACOSANOIC ACID", "inchikey": "IHEJEKZAKSNRLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31)", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3249519, "pref_name": "P-CUMENYL ACETATE", "inchikey": "SGFXBRIXZGHPBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-8(2)10-4-6-11(7-5-10)13-9(3)12/h4-8H,1-3H3", "smiles": "CC(C)c1ccc(OC(=O)C)cc1"}, {"compound_id": 3214760, "pref_name": "6-HYDROXYLYCOPODINE", "inchikey": "AWIZLLPREQJRKH-GXVXIZHISA-N", "smiles": "C[C@@H]1C[C@@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)C(=O)[C@H]2O"}, {"compound_id": 3211805, "pref_name": "3,4,5,6,7,8-HEXAHYDRO-3,3,5,5-TETRAMETHYLNAPHTHALENE-2(1H)-ONE", "inchikey": "APWZTNHOEIXMIH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-13(2)7-5-6-10-8-12(15)14(3,4)9-11(10)13/h5-9H2,1-4H3", "smiles": "O=C1CC2=C(CC1(C)C)C(C)(C)CCC2"}, {"compound_id": 3255783, "pref_name": "TIMIPERONE", "inchikey": "YDLQKLWVKKFPII-UHFFFAOYSA-N", "inchi": "InChI=1/C22H24FN3OS/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)", "smiles": "O=C(C1=CC=C(F)C=C1)CCCN2CCC(N3C(=S)NC=4C=CC=CC43)CC2"}, {"compound_id": 3255917, "pref_name": "DISODIUM 4-[[2,4-DIHYDROXY-5-[(2-HYDROXY-4-NITROPHENYL)AZO]-3-[(4-NITROPHENYL)AZO]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "WAKNSBKOIZXFJC-UHFFFAOYSA-L", "inchi": "InChI=1/C28H18N8O14S2.2Na/c37-23-9-16(36(43)44)5-6-19(23)30-32-21-12-22(28(40)26(27(21)39)34-29-14-1-3-15(4-2-14)35(41)42)33-31-20-10-17(51(45,46)47)7-13-8-18(52(48,49)50)11-24(38)25(13)20;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C(N=NC3=CC=C(C=C3O)[N+](=O)[O-])C=C(N=NC=4C=C(C=C5C=C(C=C(O)C45)S(=O)(=O)[O-])S(=O)(=O)[O-])C2O)C=C1"}, {"compound_id": 2128067, "pref_name": "RITANSERIN", "inchikey": "JUQLTPCYUFPYKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3", "smiles": "Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1"}, {"compound_id": 3456717, "pref_name": "3-(CYCLOPENTYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "OUCUEFHPUCLSGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11F3OS/c9-8(10,11)7(12)5-13-6-3-1-2-4-6/h6H,1-5H2", "smiles": "FC(F)(F)C(=O)CSC1CCCC1"}, {"compound_id": 3430976, "pref_name": "OXALICINE B", "inchikey": "GADSICAILMLRQB-GVRUMSNVSA-N", "inchi": "InChI=1S/C30H33NO7/c1-17(2)29(35)12-11-27(4)22(28(29)10-9-23(32)36-16-28)8-7-18(3)30(27)25(33)24-21(38-30)14-20(37-26(24)34)19-6-5-13-31-15-19/h5-7,13-15,22,25,33,35H,1,8-12,16H2,2-4H3/t22-,25-,27+,28-,29+,30+/m0/s1", "smiles": "CC(=C)[C@]1(O)CC[C@]2(C)[C@H](CC=C(C)[C@]23OC4=C([C@@H]3O)C(=O)OC(=C4)c5cccnc5)[C@@]16CCC(=O)OC6"}, {"compound_id": 3457147, "pref_name": "4-CHLORO-N-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "QQHGBOTVPDXYJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2F3NO2S/c14-9-2-4-10(5-3-9)22(20,21)19-12-6-1-8(7-11(12)15)13(16,17)18/h1-7,19H", "smiles": "FC(F)(F)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1"}, {"compound_id": 3226826, "pref_name": "NICOTINOYL-GABA", "inchikey": "NAJVRARAUNYNDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14)", "smiles": "OC(=O)CCCNC(=O)c1cccnc1"}, {"compound_id": 3456248, "pref_name": "2-ACETAMIDO-6-TERT-BUTYL-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "SVTMJUVCKOJPKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O4/c1-8(19)18-15-12(14(17)21)13(20)10-7-9(16(2,3)4)5-6-11(10)22-15/h5-7H,1-4H3,(H2,17,21)(H,18,19)", "smiles": "CC(=O)NC1=C(C(=O)N)C(=O)c2cc(ccc2O1)C(C)(C)C"}, {"compound_id": 3229718, "pref_name": "5-HEPTEN-2-ONE", "inchikey": "RTYRONIMTRDBLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h3-4H,5-6H2,1-2H3/b4-3+", "smiles": "C/C=C/CCC(=O)C"}, {"compound_id": 3199325, "pref_name": "BOC-GLY-OTBU", "inchikey": "ZDKFMHKWZATBMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO4/c1-10(2,3)15-8(13)7-12-9(14)16-11(4,5)6/h7H2,1-6H3,(H,12,14)", "smiles": "CC(C)(C)OC(=O)CNC(=O)OC(C)(C)C"}, {"compound_id": 3448261, "pref_name": "(1S,2S,6S,10R,15R)-15-HYDROXY-12,12-DIMETHYL-5,9,14-TRIMETHYLIDENE-3,11,13-TRIOXATETRACYCLO[8.3.3.0^{1,10}.0^{2,6}]HEXADECAN-4-ONE", "inchikey": "CVJHVRNQHCIJOO-ASJPCPMZSA-N", "inchi": "InChI=1S/C18H22O5/c1-9-6-7-12-10(2)15(20)21-14(12)18-11(3)13(19)8-17(9,18)22-16(4,5)23-18/h12-14,19H,1-3,6-8H2,4-5H3/t12-,13+,14-,17+,18-/m0/s1", "smiles": "CC1(C)O[C@@]23C[C@@H](O)C(=C)[C@]2(O1)[C@H]4OC(=O)C(=C)[C@@H]4CCC3=C"}, {"compound_id": 3456840, "pref_name": "2-(DIFLUOROMETHOXY)-6-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)BENZOIC ACID", "inchikey": "VHUYGCJFNJUONQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F2N2O6/c1-21-9-6-10(22-2)18-14(17-9)24-8-5-3-4-7(23-13(15)16)11(8)12(19)20/h3-6,13H,1-2H3,(H,19,20)", "smiles": "COc1cc(OC)nc(Oc2cccc(OC(F)F)c2C(=O)O)n1"}, {"compound_id": 3258149, "pref_name": "2-FLUORO-4-NITROANILINE", "inchikey": "LETNCFZQCNCACQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5FN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2", "smiles": "O=[N+]([O-])C1=CC=C(N)C(F)=C1"}, {"compound_id": 3194596, "pref_name": "LAMIVUDINE", "inchikey": "JTEGQNOMFQHVDC-NKWVEPMBSA-N", "inchi": "InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1", "smiles": "Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1"}, {"compound_id": 3236196, "pref_name": "ETHYL-TETRYL", "inchikey": "AWOPOGMEMRZDQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N5O8/c1-2-9(13(20)21)8-6(11(16)17)3-5(10(14)15)4-7(8)12(18)19/h3-4H,2H2,1H3", "smiles": "CCN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 2126549, "pref_name": "ELACESTRANT", "inchikey": "SIFNOOUKXBRGGB-AREMUKBSSA-N", "inchi": "InChI=1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/t26-/m1/s1", "smiles": "CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1"}, {"compound_id": 3245737, "pref_name": "N-ETHYLBENZYLAMINE", "inchikey": "HVAAHUDGWQAAOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3", "smiles": "CCNCC1=CC=CC=C1"}, {"compound_id": 3241212, "pref_name": "CRYPTAND 2.2", "inchikey": "NLMDJJTUQPXZFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26N2O4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2", "smiles": "C1COCCOCC[NH2+]CCOCCOCC[NH2+]1"}, {"compound_id": 3260302, "pref_name": "12:2 FLUOROTELOMER DIHYDROGEN PHOSPHATE", "inchikey": "ROUGOWJCVFOXHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6F25O4P/c15-3(16,1-2-43-44(40,41)42)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h1-2H2,(H2,40,41,42)", "smiles": "C(O[P](=O)(O)O)CC(C(C(C(C(C(C(C(C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3257242, "pref_name": "1,2,4-BENZENETRICARBOXYLIC ACID, MONODECYL MONOOCTYL ESTER", "inchikey": "YAPOOHVHUYCFQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H42O6/c1-3-5-7-9-11-12-14-16-20-33-27(31)24-21-22(25(28)29)17-18-23(24)26(30)32-19-15-13-10-8-6-4-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,28,29)", "smiles": "O=C(O)C1=CC=C(C(=O)OCCCCCCCCCC)C(=C1)C(=O)OCCCCCCCC"}, {"compound_id": 3226539, "pref_name": "2-(4-HYDROXYPHENYL)PROPIONONITRILE", "inchikey": "BTNSSVRIZUUYGM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9NO/c1-7(6-10)8-2-4-9(11)5-3-8/h2-5,7,11H,1H3", "smiles": "N#CC(C1=CC=C(O)C=C1)C"}, {"compound_id": 3431401, "pref_name": "4-(CYCLOHEXYLMETHYL)-6-(3,5-DIMETHYLISOXAZOL-4-YL)-2-(2-MORPHOLINOETHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "HYXSOCPVVNKWLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N6O3/c1-17-22(18(2)34-29-17)20-8-9-21-24(28-20)31(16-19-6-4-3-5-7-19)25(32)23(27-21)26-10-11-30-12-14-33-15-13-30/h8-9,19H,3-7,10-16H2,1-2H3,(H,26,27)", "smiles": "Cc1onc(C)c1c2ccc3N=C(NCCN4CCOCC4)C(=O)N(CC5CCCCC5)c3n2"}, {"compound_id": 3436234, "pref_name": "4-(3-HYDROXY-PHENOXYMETHYL)-6-METHOXYCOUMARIN", "inchikey": "VIBZKSDRXLVJKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-20-13-5-6-16-15(9-13)11(7-17(19)22-16)10-21-14-4-2-3-12(18)8-14/h2-9,18H,10H2,1H3", "smiles": "COc1ccc2OC(=O)C=C(COc3cccc(O)c3)c2c1"}, {"compound_id": 3208149, "pref_name": "4,4'-BIS(2,3-EPOXYPROPOXY)BIPHENYL", "inchikey": "OZRVXYJWUUMVOW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18O4/c1-5-15(19-9-17-11-21-17)6-2-13(1)14-3-7-16(8-4-14)20-10-18-12-22-18/h1-8,17-18H,9-12H2", "smiles": "O(C=1C=CC(=CC1)C2=CC=C(OCC3OC3)C=C2)CC4OC4"}, {"compound_id": 3445025, "pref_name": "1-(4-CHLOROPHENOXY)-3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PIPERIDIN-1-YL)PROPAN-2-OL", "inchikey": "XXKYJDWGLXEASY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClF3NO3/c22-16-3-7-18(8-4-16)28-14-17(27)13-26-11-9-20(10-12-26)29-19-5-1-15(2-6-19)21(23,24)25/h1-8,17,20,27H,9-14H2", "smiles": "OC(COc1ccc(Cl)cc1)CN2CCC(CC2)Oc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3234874, "pref_name": "D-FRUCTOSE-1", "inchikey": "XPYBSIWDXQFNMH-UYFOZJQFSA-N", "inchi": "InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1", "smiles": "O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O"}, {"compound_id": 3231584, "pref_name": "TENTOXIN", "inchikey": "SIIRBDOFKDACOK-LFXZBHHUSA-N", "inchi": "InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1", "smiles": "C[C@H]1C(=O)N[C@H](C(=O)N(/C(=Cc2ccccc2)/C(=O)NCC(=O)N1C)C)CC(C)C"}, {"compound_id": 3210253, "pref_name": "CIS-(1)-3-(1,1-DIMETHYLHEPTYL)-6,6A,7,8,10,10A-HEXAHYDRO-1-HYDROXY-6,6-DIMETHYL-9H-DIBENZO(B,D)PYRAN-9-ONE", "inchikey": "GECBBEABIDMGGL-MOPGFXCFSA-N", "inchi": "InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19+/m1/s1", "smiles": "CCCCCCC(C)(C)c1cc2c([C@@H]3CC(=O)CC[C@@H]3C(C)(C)O2)c(O)c1"}, {"compound_id": 3259658, "pref_name": "IODOTUBERCIDIN", "inchikey": "WHSIXKUPQCKWBY-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1", "smiles": "Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"}, {"compound_id": 3259074, "pref_name": "DOBUPRIDE", "inchikey": "BTBFXLRQGPHRGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30ClN3O4/c1-2-3-8-26-18-12-17(22)16(21)11-15(18)20(25)23-14-4-6-24(7-5-14)13-19-27-9-10-28-19/h11-12,14,19H,2-10,13,22H2,1H3,(H,23,25)", "smiles": "CCCCOc1cc(N)c(Cl)cc1C(=O)NC2CCN(CC2)CC3OCCO3"}, {"compound_id": 3434960, "pref_name": "N-((4-CHLORO-2-(CYCLOHEXYLCARBAMOYL)-6-METHYLPHENYL)CARBAMOTHIOYL)-1-(3-CHLOROPYRIDIN2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "VBCBROZFAYKTGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23Cl2F3N6O2S/c1-13-10-14(26)11-16(22(37)32-15-6-3-2-4-7-15)20(13)33-24(39)34-23(38)18-12-19(25(28,29)30)35-36(18)21-17(27)8-5-9-31-21/h5,8-12,15H,2-4,6-7H2,1H3,(H,32,37)(H2,33,34,38,39)", "smiles": "Cc1cc(Cl)cc(C(=O)NC2CCCCC2)c1NC(=S)NC(=O)c3cc(nn3c4ncccc4Cl)C(F)(F)F"}, {"compound_id": 2124523, "pref_name": "LOVASTATIN", "inchikey": "PCZOHLXUXFIOCF-BXMDZJJMSA-N", "inchi": "InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21"}, {"compound_id": 3226180, "pref_name": "ETHYL (E)-OCT-4-ENOATE", "inchikey": "WRUZCQAJIHSQPL-VOTSOKGWSA-N", "inchi": "InChI=1/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h6-7H,3-5,8-9H2,1-2H3", "smiles": "CCCC=CCCC(=O)OCC"}, {"compound_id": 3259238, "pref_name": "2-(2-BROMOPHENYL)-1-(1-PENTYL-1H-INDOL-3-YL)ETHAN-1-ONE", "inchikey": "CGQRVOHECAULLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22BrNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3", "smiles": "CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3Br"}, {"compound_id": 3234083, "pref_name": "DECAFLUOROCYCLOHEXENE", "inchikey": "ZFFLXJVVPHACEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F10/c7-1-2(8)4(11,12)6(15,16)5(13,14)3(1,9)10", "smiles": "FC1=C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3243188, "pref_name": "SODIUM 1-(2-METHYLPROPYL) 9-(SULPHOOXY)OCTADECANOATE", "inchikey": "VKEMWFFAOFSIJU-UHFFFAOYSA-N", "inchi": "InChI=1/C22H44O6S.Na/c1-4-5-6-7-8-10-13-16-21(28-29(24,25)26)17-14-11-9-12-15-18-22(23)27-19-20(2)3;/h20-21H,4-19H2,1-3H3,(H,24,25,26);/q;+1", "smiles": "[Na+].CCCCCCCCCC(CCCCCCCC(=O)OCC(C)C)OS(=O)(=O)O"}, {"compound_id": 3440795, "pref_name": "CIS-(R)-3-CHLORO-1,3-DIMETHYL-N-[1-(4-BROMOPHENYL)ETHYL]-CYCLOBUTANECARBOXAMIDE", "inchikey": "XSURZDBTSSWRFF-KMUNFCNLSA-N", "inchi": "InChI=1S/C15H19BrClNO/c1-10(11-4-6-12(16)7-5-11)18-13(19)14(2)8-15(3,17)9-14/h4-7,10H,8-9H2,1-3H3,(H,18,19)/t10-,14-,15+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1)c2ccc(Br)cc2"}, {"compound_id": 3194216, "pref_name": "2-ACETAMIDOPHENOL", "inchikey": "ADVGKWPZRIDURE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)", "smiles": "CC(=O)Nc1ccccc1O"}, {"compound_id": 3213169, "pref_name": "DIPHENYLTRIDECANE", "inchikey": "REGVVWIVILJTIW-UHFFFAOYSA-N", "inchi": "InChI=1/C25H36/c1-2-3-4-5-6-7-8-9-10-17-22-25(23-18-13-11-14-19-23)24-20-15-12-16-21-24/h11-16,18-21,25H,2-10,17,22H2,1H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2)CCCCCCCCCCCC"}, {"compound_id": 3221595, "pref_name": "METHANEDIAMINE, 1-PHENYL-N,N'-BIS(PHENYLMETHYLENE)-", "inchikey": "VUYRFIIFTJICNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N2/c1-4-10-18(11-5-1)16-22-21(20-14-8-3-9-15-20)23-17-19-12-6-2-7-13-19/h1-17,21H/b22-16-,23-17+/t21-/m1/s1", "smiles": "C(=NC(N=Cc1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3219883, "pref_name": "2H-NAPHTHO[1,8-BC]FURAN-2-ONE", "inchikey": "QGYVYNJHKNNLFL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H6O2/c12-11-8-5-1-3-7-4-2-6-9(13-11)10(7)8/h1-6H", "smiles": "O=C1OC2=CC=CC=3C=CC=C1C23"}, {"compound_id": 3207457, "pref_name": "2-ETHYLNONADECAN-1-OIC ACID", "inchikey": "SEVBTWRNJDEVHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(4-2)21(22)23/h20H,3-19H2,1-2H3,(H,22,23)", "smiles": "O=C(O)C(CC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3199708, "pref_name": "CHLORMIDAZOLE", "inchikey": "WNAQOLSMVPFGTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3", "smiles": "Cc1nc2ccccc2n1Cc1ccc(Cl)cc1"}, {"compound_id": 2127793, "pref_name": "PF-06305591", "inchikey": "APWZIFIAVVFPNT-PELKAZGASA-N", "inchi": "InChI=1S/C15H22N4O/c1-8(13(17)20)12(16)14-18-10-6-5-9(15(2,3)4)7-11(10)19-14/h5-8,12H,16H2,1-4H3,(H2,17,20)(H,18,19)/t8-,12+/m1/s1", "smiles": "C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1"}, {"compound_id": 3442971, "pref_name": "2-(5-(BIPHENYL-4-YLMETHYLENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "ZXXVENFPNGUFKS-XNTDXEJSSA-N", "inchi": "InChI=1S/C18H13NO4S/c20-16(21)11-19-17(22)15(24-18(19)23)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10+", "smiles": "OC(=O)CN1C(=O)S\\C(=C\\c2ccc(cc2)c3ccccc3)\\C1=O"}, {"compound_id": 3203172, "pref_name": "N-[1-(HYDROXYMETHYL)PROPYL]CINNAMAMIDE", "inchikey": "HMZWQDVKGZGOKN-CMDGGOBGSA-N", "inchi": "InChI=1/C13H17NO2/c1-2-12(10-15)14-13(16)9-8-11-6-4-3-5-7-11/h3-9,12,15H,2,10H2,1H3,(H,14,16)", "smiles": "O=C(C=CC=1C=CC=CC1)NC(CO)CC"}, {"compound_id": 3432714, "pref_name": "(2E)-3-(2-CHLORO-8-METHYLQUINOLIN-3-YL)-1-THIEN-3-YLPROP-2-EN-1-ONE ", "inchikey": "ODCVJYFHOHXKLS-AATRIKPKSA-N", "inchi": "InChI=1S/C17H12ClNOS/c1-11-3-2-4-12-9-13(17(18)19-16(11)12)5-6-15(20)14-7-8-21-10-14/h2-10H,1H3/b6-5+", "smiles": "Cc1cccc2cc(\\C=C\\C(=O)c3ccsc3)c(Cl)nc12"}, {"compound_id": 3451880, "pref_name": "3,3'-(2-METHYL-1,3-PHENYLENE)BIS(AZAN-1-YL-1-YLIDENE)DIINDOLIN-2-ONE", "inchikey": "LFRKFTFJZVURAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16N4O2/c1-13-16(24-20-14-7-2-4-9-18(14)26-22(20)28)11-6-12-17(13)25-21-15-8-3-5-10-19(15)27-23(21)29/h2-12H,1H3,(H,24,26,28)(H,25,27,29)", "smiles": "Cc1c(cccc1\\N=C/2\\C(=O)Nc3ccccc23)\\N=C/4\\C(=O)Nc5ccccc45"}, {"compound_id": 3435280, "pref_name": "METHYL 2-((5-P-TOLYL-1H-1,2,4-TRIAZOL-3-YL)DISULFANYL)BENZOATE", "inchikey": "XPJMZTNWFXJPCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O2S2/c1-11-7-9-12(10-8-11)15-18-17(20-19-15)24-23-14-6-4-3-5-13(14)16(21)22-2/h3-10H,1-2H3,(H,18,19,20)", "smiles": "COC(=O)c1ccccc1SSc2n[nH]c(n2)c3ccc(C)cc3"}, {"compound_id": 3221316, "pref_name": "MICROCYSTIN LA", "inchikey": "DIAQQISRBBDJIM-DRSCAGMXSA-N", "inchi": "InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1", "smiles": "O=C2N[C@@H](C=CC(=C[C@H](C)[C@@H](OC)Cc1ccccc1)C)[C@@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N(/C(=C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](C(=O)N[C@H]2C)C)CC(C)C)C)C)C"}, {"compound_id": 3234316, "pref_name": "3-NONENAL", "inchikey": "YXEAENVLZOODMT-SREVYHEPSA-N", "inchi": "InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h6-7,9H,2-5,8H2,1H3/b7-6-", "smiles": "CCCCCC=C/CC=O"}, {"compound_id": 3442098, "pref_name": "(Z)-METHYL N-2-(METHOXY(METHOXYCARBONYL)AMINO)BENZYLOXY-3,5-BIS(TRIFLUOROMETHYL)BENZIMIDATE", "inchikey": "ZCTHKSLHSZJJIU-PKAZHMFMSA-N", "inchi": "InChI=1S/C20H18F6N2O5/c1-30-17(13-8-14(19(21,22)23)10-15(9-13)20(24,25)26)27-33-11-12-6-4-5-7-16(12)28(32-3)18(29)31-2/h4-10H,11H2,1-3H3/b27-17-", "smiles": "CON(C(=O)OC)c1ccccc1CO\\N=C(/OC)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3252483, "pref_name": "ZINC38309998", "inchikey": "XWLXKKNPFMNSFA-SRIRLJBESA-N", "inchi": "InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18-,19+,20-,21-,23-/m0/s1", "smiles": "CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](C[C@H](CC(=O)O)O)O)[C@@H]12"}, {"compound_id": 3245757, "pref_name": "CROTANANINE", "inchikey": "GFXWTYYPYYHXDK-GLDVEYQJSA-N", "inchi": "InChI=1S/C17H25NO5/c1-9-10(2)15(19)17(21)22-8-12-4-6-18-7-5-13(14(12)18)23-16(20)11(9)3/h4,9-11,13-15,19H,5-8H2,1-3H3/t9?,10?,11?,13-,14-,15?/m1/s1", "smiles": "CC1C(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1C)O)C"}, {"compound_id": 3446626, "pref_name": "2-BROMO-3,3-DIMETHYL-N-(1,3,4-THIADIAZOL-2-YL)BUTANAMIDE", "inchikey": "RQDMTGPWEVBTFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12BrN3OS/c1-8(2,3)5(9)6(13)11-7-12-10-4-14-7/h4-5H,1-3H3,(H,11,12,13)", "smiles": "CC(C)(C)C(Br)C(=O)Nc1nncs1"}, {"compound_id": 3237305, "pref_name": "N-[6-[(2-BROMO-4,6-DINITROPHENYL)AZO]-1-ETHYL-1,2,3,4-TETRAHYDRO-2,2,4-TRIMETHYLQUINOLIN-7-YL]PROPIONAMIDE", "inchikey": "VAWZBCGBLAZCHP-UHFFFAOYSA-N", "inchi": "InChI=1/C23H27BrN6O5/c1-6-21(31)25-17-11-19-15(13(3)12-23(4,5)28(19)7-2)10-18(17)26-27-22-16(24)8-14(29(32)33)9-20(22)30(34)35/h8-11,13H,6-7,12H2,1-5H3,(H,25,31)", "smiles": "O=C(NC=1C=C2C(=CC1N=NC3=C(Br)C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])C(C)CC(N2CC)(C)C)CC"}, {"compound_id": 3436244, "pref_name": "N-[3-(6-METHYL-COUMARIN-4-YLMETHOXY)-PHENYL]-ACETAMIDE", "inchikey": "PFEWFVHXXDRQQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO4/c1-12-6-7-18-17(8-12)14(9-19(22)24-18)11-23-16-5-3-4-15(10-16)20-13(2)21/h3-10H,11H2,1-2H3,(H,20,21)", "smiles": "CC(=O)Nc1cccc(OCC2=CC(=O)Oc3ccc(C)cc23)c1"}, {"compound_id": 3223372, "pref_name": "ISOOCTADECANAMIDE, N-[2-[(2-AMINOETHYL)AMINO]ETHYL]-", "inchikey": "RKMFMBSBWOHLPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H47N3O/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)25-20-19-24-18-17-23/h21,24H,3-20,23H2,1-2H3,(H,25,26)", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)NCCNCCN"}, {"compound_id": 3222212, "pref_name": "C.I. DISPERSE RED 118", "inchikey": "NMNGPGUKCHNKOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Br2ClN4O4/c17-12-7-11(23(26)27)8-13(18)16(12)21-20-15-2-1-10(9-14(15)19)22(3-5-24)4-6-25/h1-2,7-9,24-25H,3-6H2/b21-20+", "smiles": "OCCN(CCO)c1cc(Cl)c(cc1)N=Nc1c(Br)cc(cc1Br)[N+](=O)[O-]"}, {"compound_id": 3212114, "pref_name": "4-PENTEN-1-ONE, 1-PHENYL-", "inchikey": "KYGSYTRHCDNSGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2", "smiles": "C=CCCC(=O)c1ccccc1"}, {"compound_id": 3427351, "pref_name": "N-(3-((8-BROMO-6-(DIMETHYLAMINO)-9H-PURIN-9-YL)METHYL)PHENYL)ACETAMIDE ", "inchikey": "ASBWFWJXEYDVLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17BrN6O/c1-10(24)20-12-6-4-5-11(7-12)8-23-15-13(21-16(23)17)14(22(2)3)18-9-19-15/h4-7,9H,8H2,1-3H3,(H,20,24)", "smiles": "CN(C)c1ncnc2c1nc(Br)n2Cc3cccc(NC(=O)C)c3"}, {"compound_id": 3233090, "pref_name": "2,4,5-TRICHLOROPHENYL 3-PHENYL-N-[(PHENYLMETHOXY)CARBONYL]-L-ALANINATE", "inchikey": "DQUNNSOIEICROK-FQEVSTJZSA-N", "inchi": "InChI=1/C23H18Cl3NO4/c24-17-12-19(26)21(13-18(17)25)31-22(28)20(11-15-7-3-1-4-8-15)27-23(29)30-14-16-9-5-2-6-10-16/h1-10,12-13,20H,11,14H2,(H,27,29)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)OC2=CC(Cl)=C(Cl)C=C2Cl)CC=3C=CC=CC3"}, {"compound_id": 3228200, "pref_name": "NICOTINURIC ACID", "inchikey": "ZBSGKPYXQINNGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)", "smiles": "C1=CC(=CN=C1)C(=O)NCC(=O)O"}, {"compound_id": 3451330, "pref_name": "N-(4-PYRROL-1-YL)BENZOYL)BENZOIC ACID HYDRAZIDE", "inchikey": "PDGQADJHESTGSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O2/c22-17(14-6-2-1-3-7-14)19-20-18(23)15-8-10-16(11-9-15)21-12-4-5-13-21/h1-13H,(H,19,22)(H,20,23)", "smiles": "O=C(NNC(=O)c1ccc(cc1)n2cccc2)c3ccccc3"}, {"compound_id": 3210691, "pref_name": "ETHANESULFONIC ACID, 1,1,2,2-TETRAFLUORO-2-((TRIFLUOROETHENYL)OXY)-, POLYMER WITH TETRAFLUOROETHENE", "inchikey": "BKIWNMVJOHRIMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HF7O4S/c5-1(6)2(7)15-3(8,9)4(10,11)16(12,13)14/h(H,12,13,14)", "smiles": "FC(F)=C(F)F.OS(=O)(=O)C(F)(F)C(F)(F)OC(F)=C(F)F"}, {"compound_id": 3430769, "pref_name": "4-(NAPHTHALEN-1-YL)-3-(NAPHTHALEN-1-YLAMINO)-1,2,4-THIADIAZOL-5(4H)-ONE", "inchikey": "SSUMUOGJJRGONZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15N3OS/c26-22-25(20-14-6-10-16-8-2-4-12-18(16)20)21(24-27-22)23-19-13-5-9-15-7-1-3-11-17(15)19/h1-14H,(H,23,24)", "smiles": "O=C1SN=C(Nc2cccc3ccccc23)N1c4cccc5ccccc45"}, {"compound_id": 3249437, "pref_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-HEPTADECAFLUOROOCTACOSANE", "inchikey": "ZHXXMSNJEJNVHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H41F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3234111, "pref_name": "CYCLOHEXYLMETHYL ISOVALERATE", "inchikey": "OPKFCIJVNFYFCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3", "smiles": "CC(C)CC(=O)OCC1CCCCC1"}, {"compound_id": 3237092, "pref_name": "VERAMINE", "inchikey": "XLQGICHHYYWYIU-WHNQNWTDSA-N", "smiles": "C[C@H]1CC[C@]2([C@H]([C@@]3([C@H](O2)C[C@@H]4C3=CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1"}, {"compound_id": 3235876, "pref_name": "PIPEBUZONE [INN:DCF]", "inchikey": "XGNKHIPCARGLGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N4O2/c1-3-4-15-25(20-27-18-16-26(2)17-19-27)23(30)28(21-11-7-5-8-12-21)29(24(25)31)22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3", "smiles": "CCCCC1(CN2CCN(C)CC2)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3436688, "pref_name": "4-(7-HYDROXYCHROMAN-2-YL)-3,6-BIS(3-METHYLBUT-2-ENYL)BENZENE-1,2-DIOL", "inchikey": "QXHVECWDOBLWPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30O4/c1-15(2)5-7-18-13-21(20(11-6-16(3)4)25(28)24(18)27)22-12-9-17-8-10-19(26)14-23(17)29-22/h5-6,8,10,13-14,22,26-28H,7,9,11-12H2,1-4H3", "smiles": "CC(=CCc1cc(C2CCc3ccc(O)cc3O2)c(CC=C(C)C)c(O)c1O)C"}, {"compound_id": 3254817, "pref_name": "[4-[[4-(DIMETHYLAMINO)PHENYL][4-(ETHYLAMINO)-1-NAPHTHYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "JEVGKYBUANQAKG-UHFFFAOYSA-N", "inchi": "InChI=1/C29H31N3.ClH/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5;/h7-20H,6H2,1-5H3;1H", "smiles": "[Cl-].C=1C=CC2=C(C1)C(=CC=C2C(C3=CC=C(C=C3)N(C)C)=C4C=CC(C=C4)=[N+](C)C)NCC"}, {"compound_id": 3256973, "pref_name": "C12 ALCOHOL, 4 EO, 6 PO", "inchikey": "GSHVEXOWUAARKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H78O11/c1-8-9-10-11-12-13-14-15-16-17-19-43-27-33(2)45-29-35(4)47-31-37(6)49-32-38(7)48-30-36(5)46-28-34(3)44-26-25-42-24-23-41-22-21-40-20-18-39/h33-39H,8-32H2,1-7H3", "smiles": "CCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3252740, "pref_name": "4-(ISOPROPYLAMINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "NXDRIGBDGHDLNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19N3O/c1-7(2)12-9(8(10)13)3-5-11-6-4-9/h7,11-12H,3-6H2,1-2H3,(H2,10,13)", "smiles": "CC(C)NC1(CCNCC1)C(=O)N"}, {"compound_id": 3213025, "pref_name": "4,4'-DIHYDROXYDIPHENYL ETHER", "inchikey": "NZGQHKSLKRFZFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H", "smiles": "Oc1ccc(Oc2ccc(O)cc2)cc1"}, {"compound_id": 3257593, "pref_name": "CYCLOHEXYL 2-ISOBUTYL PHTHALATE", "inchikey": "ACVHLWLOORYJEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O4/c1-13(2)12-21-17(19)15-10-6-7-11-16(15)18(20)22-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3", "smiles": "CC(C)COC(=O)C1=CC=CC=C1C(=O)OC2CCCCC2"}, {"compound_id": 3446354, "pref_name": "2-BUTYL-3-OXODECANAL", "inchikey": "XLHIMKXMZZMWJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-3-5-7-8-9-11-14(16)13(12-15)10-6-4-2/h12-13H,3-11H2,1-2H3", "smiles": "CCCCCCCC(=O)C(CCCC)C=O"}, {"compound_id": 3229411, "pref_name": "1,3-BENZENEDIOL, 5-METHYL-4-[(4-NITROPHENYL)AZO]-", "inchikey": "XDOOUKIUNUWEFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O4/c1-8-6-11(17)7-12(18)13(8)15-14-9-2-4-10(5-3-9)16(19)20/h2-7,14,18H,1H3/b15-13+", "smiles": "CC1=CC(=O)C=C(O)/C/1=N/Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3250934, "pref_name": "3,7-DIMETHYLOCT-2-ENAL", "inchikey": "RQRZJFGMCFXEQO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h7-9H,4-6H2,1-3H3", "smiles": "O=CC=C(C)CCCC(C)C"}, {"compound_id": 3234294, "pref_name": "DIISODECYL DODECANEDIOATE", "inchikey": "PJCONQOGIAEZNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H62O4/c1-29(2)23-17-11-9-15-21-27-35-31(33)25-19-13-7-5-6-8-14-20-26-32(34)36-28-22-16-10-12-18-24-30(3)4/h29-30H,5-28H2,1-4H3", "smiles": "CC(C)CCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC(C)C"}, {"compound_id": 3206600, "pref_name": "NODULARIN V", "inchikey": "GIRIHYQVGVTBIP-NJYUBDSESA-N", "inchi": "InChI=1S/C40H57N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h10-17,20,22,24-26,28-29,31,33-34H,18-19,21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/b17-16+,23-20+,30-10-/t24-,25-,26-,28-,29+,31-,33-,34+/m0/s1", "smiles": "C/C=C1/C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C"}, {"compound_id": 3251414, "pref_name": "4-[(2-AMINOPHENYL)METHYL]-2,6-DIETHYLANILINE", "inchikey": "CBPLYPLUCJVOSE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H22N2/c1-3-13-9-12(10-14(4-2)17(13)19)11-15-7-5-6-8-16(15)18/h5-10H,3-4,11,18-19H2,1-2H3", "smiles": "NC=1C=CC=CC1CC=2C=C(C(N)=C(C2)CC)CC"}, {"compound_id": 3210237, "pref_name": "4-CHLOROPHENYL METHYL SULFIDE", "inchikey": "KIQQUVJOLVCZKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3", "smiles": "CSc1ccc(Cl)cc1"}, {"compound_id": 3199238, "pref_name": "DIPHENYLDECANE", "inchikey": "HSTCJLDQVIIDKF-UHFFFAOYSA-N", "inchi": "InChI=1/C22H30/c1-2-3-4-5-6-7-14-19-22(20-15-10-8-11-16-20)21-17-12-9-13-18-21/h8-13,15-18,22H,2-7,14,19H2,1H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2)CCCCCCCCC"}, {"compound_id": 3215817, "pref_name": "EUGLENOPHYCIN", "inchikey": "SWJAJYNVBOUDCL-DOZYUARPSA-N", "inchi": "InChI=1/C20H35NO/c1-2-3-4-5-6-7-8-9-10-14-19-16-13-17-20(21-19)15-11-12-18-22/h4-5,8-10,14,19-22H,2-3,6-7,11-13,15-18H2,1H3/b5-4-,9-8+,14-10+", "smiles": "CCCC=C/CCC=CC=CC1CCCC(CCCCO)N1"}, {"compound_id": 3261469, "pref_name": "(PERFLUORO-11-METHYLDODECYL)ETHYL METHACRYLATE", "inchikey": "NZSKSDOUVOVFHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H9F27O2/c1-5(2)6(47)48-4-3-7(20,21)9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)16(37,38)14(33,34)12(29,30)10(25,26)8(22,18(41,42)43)19(44,45)46/h1,3-4H2,2H3", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)COC(=O)C(C)=C"}, {"compound_id": 2124852, "pref_name": "OXAPROZIN POTASSIUM", "inchikey": "QTAQWNSMRSLSCG-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H15NO3.K/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14;/h1-10H,11-12H2,(H,20,21);/q;+1/p-1", "smiles": "O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.[K+]"}, {"compound_id": 3236118, "pref_name": "1H-NAPHTH[2,1-B][1,4]OXAZIN-2(3H)-ONE", "inchikey": "PWEJJSREWZMHGC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9NO2/c14-11-7-15-10-6-5-8-3-1-2-4-9(8)12(10)13-11/h1-6H,7H2,(H,13,14)", "smiles": "O=C1NC2=C(OC1)C=CC=3C=CC=CC32"}, {"compound_id": 3195365, "pref_name": "3-(5,5,6-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)CYCLOHEXANOL", "inchikey": "BWVZAZPLUTUBKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3", "smiles": "CC1C2CC(CC2C2CCCC(O)C2)C1(C)C"}, {"compound_id": 3214366, "pref_name": "4-[[4-(AMINOCARBONYL)PHENYL]AZO]-3-HYDROXY-N-(2-METHYLPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "HDMHBRVDJGULBL-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20N4O3/c1-15-6-2-5-9-21(15)27-25(32)20-14-17-7-3-4-8-19(17)22(23(20)30)29-28-18-12-10-16(11-13-18)24(26)31/h2-14,30H,1H3,(H2,26,31)(H,27,32)", "smiles": "O=C(N)C1=CC=C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC=4C=CC=CC4C)C=C1"}, {"compound_id": 3434813, "pref_name": "BIS(N-(4-CHLOROPHENYL)-N'-(2,6-DIFLUOROBENZOYL)UREA)SULFIDE", "inchikey": "LLNNWKXKDNCWAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16Cl2F4N4O4S/c29-15-7-11-17(12-8-15)37(27(41)35-25(39)23-19(31)3-1-4-20(23)32)43-38(18-13-9-16(30)10-14-18)28(42)36-26(40)24-21(33)5-2-6-22(24)34/h1-14H,(H,35,39,41)(H,36,40,42)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(SN(C(=O)NC(=O)c2c(F)cccc2F)c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3214464, "pref_name": "\u00df-METHYLAZIRIDINE-1-PROPIONONITRILE", "inchikey": "KMBJEVSXNIUPIH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10N2/c1-6(2-3-7)8-4-5-8/h6H,2,4-5H2,1H3", "smiles": "N#CCC(N1CC1)C"}, {"compound_id": 3245602, "pref_name": "1H,1H,5H,5H-PERFLUORO-1,5-PENTANEDIOL DIACRYLATE", "inchikey": "DOZNAYNLYNBXKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10F6O4/c1-3-7(18)20-5-9(12,13)11(16,17)10(14,15)6-21-8(19)4-2/h3-4H,1-2,5-6H2", "smiles": "FC(F)(COC(=O)C=C)C(F)(F)C(F)(F)COC(=O)C=C"}, {"compound_id": 3254024, "pref_name": "ALLYL DIMETHYLHEXANOATE", "inchikey": "RWRYSHLZUMOHBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-5-7-8-11(3,4)10(12)13-9-6-2/h6H,2,5,7-9H2,1,3-4H3", "smiles": "CCCCC(C)(C)C(=O)OCC=C"}, {"compound_id": 3258246, "pref_name": "TETRADECYL CHLOROFORMATE", "inchikey": "KQHBSKZGPQPRIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H29ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15(16)17/h2-14H2,1H3", "smiles": "CCCCCCCCCCCCCCOC(Cl)=O"}, {"compound_id": 3212665, "pref_name": "4-CHLORO-5-CHLOROSULPHONYL-3-NITROBENZOIC ACID", "inchikey": "AFRAGFLBINOHDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NO6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)", "smiles": "OC(=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])S(=O)(=O)Cl"}, {"compound_id": 3203415, "pref_name": "(R*,S*)-(\u00b1)-DIHYDRO-5-(1-HYDROXYETHYL)-3H-FURAN-2-ONE", "inchikey": "KBLZKAKKJPDYKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O3/c1-4(7)5-2-3-6(8)9-5/h4-5,7H,2-3H2,1H3", "smiles": "O=C1OC(CC1)C(O)C"}, {"compound_id": 3259764, "pref_name": "BERGAMOTTIN", "inchikey": "DBMJZOMNXBSRED-OQLLNIDSSA-N", "inchi": "InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+", "smiles": "[H]C(COC1=C2C=COC2=CC2=C1C=CC(=O)O2)=C(C)CCC=C(C)C"}, {"compound_id": 3235412, "pref_name": "2-FLUOROPHENYLHYDRAZINE HYDROCHLORIDE", "inchikey": "VFZYLSYYMHFPSY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7FN2.ClH/c7-5-3-1-2-4-6(5)9-8;/h1-4,9H,8H2;1H", "smiles": "Cl.FC=1C=CC=CC1NN"}, {"compound_id": 3443794, "pref_name": "3-(1H-BENZO[D][1,2,3]TRIAZOL-1-YL)-1-(2,4-DICHLOROPHENYL)-1-OXOPROPAN-2-YLNICOTINATE", "inchikey": "GXRCXJHQJMAHSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Cl2N4O3/c22-14-7-8-15(16(23)10-14)20(28)19(30-21(29)13-4-3-9-24-11-13)12-27-18-6-2-1-5-17(18)25-26-27/h1-11,19H,12H2", "smiles": "Clc1ccc(C(=O)C(Cn2nnc3ccccc23)OC(=O)c4cccnc4)c(Cl)c1"}, {"compound_id": 3234039, "pref_name": "(1A,2\u00df,5A)-4,5-DIMETHYL-2-(2-METHYLPROPEN-2-YL)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "DBKJZSIBBKOBCN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-9(2)5-12-6-10(3)11(4)7-13(12)8-14/h5-6,8,11-13H,7H2,1-4H3", "smiles": "CC1CC(C=O)C(C=C(C)C)C=C1C"}, {"compound_id": 3440199, "pref_name": "METHYL N-(3-(2,6-DICHLOROBENZOYL)-1-(4-(TRIFLUOROMETHYL)PHENYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "RNQPSOARQKRIBM-LUOAPIJWSA-N", "inchi": "InChI=1S/C20H17Cl2F3N4O4S2/c1-11(34-3)27-33-19(32)28(2)35-29(13-9-7-12(8-10-13)20(23,24)25)18(31)26-17(30)16-14(21)5-4-6-15(16)22/h4-10H,1-3H3,(H,26,30,31)/b27-11+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1c(Cl)cccc1Cl)c2ccc(cc2)C(F)(F)F)\\C"}, {"compound_id": 3434676, "pref_name": "1-(3-HYDROXY-4,4,4-TRIFLUORO)BUTYL-2-NITROIMINOIMIDAZOLIDINE", "inchikey": "MBUNSVMVNZAFBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11F3N4O3/c8-7(9,10)5(15)1-3-13-4-2-11-6(13)12-14(16)17/h5,15H,1-4H2,(H,11,12)", "smiles": "OC(CCN1CCN/C/1=N\\[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3452007, "pref_name": "(S)-4-(5-(4-CHLOROPHENYL)-3-(3-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "YMGHFUSQEAPOBM-NRFANRHFSA-N", "inchi": "InChI=1S/C21H18ClN3O3S/c22-16-6-4-14(5-7-16)21-13-20(15-2-1-3-18(26)12-15)24-25(21)17-8-10-19(11-9-17)29(23,27)28/h1-12,21,26H,13H2,(H2,23,27,28)/t21-/m0/s1", "smiles": "NS(=O)(=O)c1ccc(cc1)N2N=C(C[C@H]2c3ccc(Cl)cc3)c4cccc(O)c4"}, {"compound_id": 3431027, "pref_name": "(+/-)-DEOXYTYLOPHORININE", "inchikey": "RFPUTOSCASFEEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25NO3/c1-25-15-6-7-16-17-9-14-5-4-8-24(14)13-21(17)20-12-23(27-3)22(26-2)11-19(20)18(16)10-15/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3", "smiles": "COc1ccc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3216777, "pref_name": "L-RIBOSE", "inchikey": "PYMYPHUHKUWMLA-MROZADKFSA-N", "inchi": "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2", "smiles": "OC[C@H](O)[C@H](O)[C@H](O)C=O"}, {"compound_id": 3455764, "pref_name": "(+/-)-REL-(1S,3AS,4R,6AR)-4-(2,6-DIMETHOXYPHENOXY)-1-(2-METHOXY-5-(2-METHOXYETHOXY)PHENYL)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "TZLCRRPJTRAHDB-BROLKAIQSA-N", "inchi": "InChI=1S/C24H30O9/c1-26-10-11-30-15-8-9-18(27-2)16(12-15)21-17-13-31-23(24(17,25)14-32-21)33-22-19(28-3)6-5-7-20(22)29-4/h5-9,12,17,21,23,25H,10-11,13-14H2,1-4H3/t17-,21-,23-,24-/m1/s1", "smiles": "COCCOc1ccc(OC)c(c1)[C@H]2OC[C@]3(O)[C@@H](Oc4c(OC)cccc4OC)OC[C@H]23"}, {"compound_id": 3206388, "pref_name": "2-PROPENOIC ACID, 3-(2-HYDROXYPHENYL)-, (2E)-", "inchikey": "PMOWTIHVNWZYFI-AATRIKPKSA-N", "inchi": "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+", "smiles": "OC(=O)/C=C/c1ccccc1O"}, {"compound_id": 3230544, "pref_name": "(4R)-4-BENZYL-1,3-OXAZOLIDIN-2-ONE", "inchikey": "OJOFMLDBXPDXLQ-SECBINFHSA-N", "inchi": "InChI=1S/C10H11NO2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m1/s1", "smiles": "O=C1N[C@@H](CO1)Cc2ccccc2"}, {"compound_id": 3258791, "pref_name": "TEFLURANE", "inchikey": "RZXZIZDRFQFCTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H", "smiles": "FC(Br)C(F)(F)F"}, {"compound_id": 3450971, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-((6-METHOXYPYRIDIN-3-YL)METHYLAMINO)BUT-2-ENOATE", "inchikey": "DEMBGCZRKZHOBV-OWBHPGMISA-N", "inchi": "InChI=1S/C16H21N3O4/c1-4-22-7-8-23-16(20)14(9-17)12(2)18-10-13-5-6-15(21-3)19-11-13/h5-6,11,18H,4,7-8,10H2,1-3H3/b14-12-", "smiles": "CCOCCOC(=O)\\C(=C(\\C)/NCc1ccc(OC)nc1)\\C#N"}, {"compound_id": 3226208, "pref_name": "C12 ALCOHOL, PREDOMINATELY LINEAR 20 EO", "inchikey": "QRCQWZBXTAEJQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H106O21/c1-2-3-4-5-6-7-8-9-10-11-13-54-15-17-56-19-21-58-23-25-60-27-29-62-31-33-64-35-37-66-39-41-68-43-45-70-47-49-72-51-52-73-50-48-71-46-44-69-42-40-67-38-36-65-34-32-63-30-28-61-26-24-59-22-20-57-18-16-55-14-12-53/h53H,2-52H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3456818, "pref_name": "2-METHOXY-5-NAPHTHALEN-2-YL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "XKFWDLSMHURKTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14NO2PS/c1-15-17(18)14-9-13(16-17)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13H,9H2,1H3,(H,14,18)", "smiles": "COP1(=S)NCC(O1)c2ccc3ccccc3c2"}, {"compound_id": 3435021, "pref_name": "N4-ALLYL-N5-BENZYL-3-((4-CHLOROPHENYLSULFONYL)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "QWLAPRYIQLFWGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClN3O5S/c1-2-12-24-21(27)19-18(14-32(29,30)17-10-8-16(23)9-11-17)26-31-20(19)22(28)25-13-15-6-4-3-5-7-15/h2-11H,1,12-14H2,(H,24,27)(H,25,28)", "smiles": "Clc1ccc(cc1)S(=O)(=O)Cc2noc(C(=O)NCc3ccccc3)c2C(=O)NCC=C"}, {"compound_id": 3440529, "pref_name": "PROPAQUIZAFOP", "inchikey": "FROBCXTULYFHEJ-OAHLLOKOSA-N", "inchi": "InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C"}, {"compound_id": 3426697, "pref_name": "1-PENTANOL", "inchikey": "AMQJEAYHLZJPGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3", "smiles": "CCCCCO"}, {"compound_id": 3248741, "pref_name": "BENZENEMETHANAMINE, 3,4-DIMETHYL-", "inchikey": "PXNRCZQMDSDSHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6,10H2,1-2H3", "smiles": "Cc1c(C)cc(CN)cc1"}, {"compound_id": 3249388, "pref_name": "1-(3,5-DIMETHYLPHENYL)ETHAN-1-ONE", "inchikey": "BKIHFZLJJUNKMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-7-4-8(2)6-10(5-7)9(3)11/h4-6H,1-3H3", "smiles": "CC(=O)c1cc(C)cc(C)c1"}, {"compound_id": 3449089, "pref_name": "1,4-EPIDIOXY-4-ISOPROPYL-2-CYCLOHEXENOIC ACID", "inchikey": "JQMJSRWLLLSVNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c1-7(2)9-3-5-10(6-4-9,8(11)12)14-13-9/h3,5,7H,4,6H2,1-2H3,(H,11,12)", "smiles": "CC(C)C12CCC(OO1)(C=C2)C(=O)O"}, {"compound_id": 3258730, "pref_name": "1,10-PHENANTHROLINE-3,8-DICARBOXYLIC ACID, 4,7-DIHYDROXY-, DIETHYL ESTER", "inchikey": "PMZGJTQGPUEOKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O6/c1-3-25-17(23)11-7-19-13-9(15(11)21)5-6-10-14(13)20-8-12(16(10)22)18(24)26-4-2/h5-8H,3-4H2,1-2H3,(H,19,21)(H,20,22)", "smiles": "CCOC(=O)c1c[nH]c2c(ccc3c2[nH]cc(C(=O)OCC)c3=O)c1=O"}, {"compound_id": 3200282, "pref_name": "TETRABUTYLPLUMBANE", "inchikey": "KDQHJGWPOQNCMI-UHFFFAOYSA-N", "inchi": "InChI=1/4C4H9.Pb/c4*1-3-4-2;/h4*1,3-4H2,2H3;/rC16H36Pb/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3", "smiles": "CCCC[Pb](CCCC)(CCCC)CCCC"}, {"compound_id": 3254693, "pref_name": "BENZENAMINE, 4-(6-METHYL[2,6'-BIBENZOTHIAZOL]-2'-YL)-", "inchikey": "YLEIZZYNXHCGKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3S2/c1-12-2-8-16-18(10-12)25-21(24-16)14-5-9-17-19(11-14)26-20(23-17)13-3-6-15(22)7-4-13/h2-11H,22H2,1H3", "smiles": "Cc1cc2c(cc1)nc(s2)c1ccc2nc(sc2c1)c1ccc(N)cc1"}, {"compound_id": 3198086, "pref_name": "9-FLUORO-11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-METHANESULPHONATE", "inchikey": "KAJUOVVZFKDIDI-SBTDHBFYSA-N", "inchi": "InChI=1/C22H29FO7S/c1-19-8-6-14(24)10-13(19)4-5-16-15-7-9-21(27,18(26)12-30-31(3,28)29)20(15,2)11-17(25)22(16,19)23/h6,8,10,15-17,25,27H,4-5,7,9,11-12H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)COS(=O)(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3218152, "pref_name": "SCHEMBL17043265", "inchikey": "NXNPGAAZKYDOPW-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H21NO/c1-3-14(16-10-4-5-11-16)15(17)13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m0/s1", "smiles": "CC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1"}, {"compound_id": 3460561, "pref_name": "4-(4'-BENZYLOXYPHENYL-2'-HYDROXY)-6-(4''-FLUOROPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "GSONTHSQXPTUGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18FN3O2/c24-17-8-6-16(7-9-17)20-13-21(27-23(25)26-20)19-11-10-18(12-22(19)28)29-14-15-4-2-1-3-5-15/h1-13,28H,14H2,(H2,25,26,27)", "smiles": "Nc1nc(cc(n1)c2ccc(OCc3ccccc3)cc2O)c4ccc(F)cc4"}, {"compound_id": 3432672, "pref_name": "ETHYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-CHLOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "LKHVEXIJPANGJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClN3O4S2/c1-5-24-13(22)8-26-15-19-10-7-11(9(18)6-12(10)27-15)21-16(23)25-14(20-21)17(2,3)4/h6-7H,5,8H2,1-4H3", "smiles": "CCOC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Cl)cc2s1"}, {"compound_id": 3259151, "pref_name": "2-HYDROXY-3-BUTENY GLUCOSINOLATES", "inchikey": "MYHSVHWQEVDFQT-QSKOKFRPSA-N", "inchi": "InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5-,6-,8-,9+,10-,11+/m1/s1", "smiles": "C=C[C@H](C/C(=NOS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O"}, {"compound_id": 3206172, "pref_name": "AZAPROCIN", "inchikey": "RKNSPEOBXHFNTD-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H24N2O/c1-2-18(21)20-16-10-11-17(20)14-19(13-16)12-6-9-15-7-4-3-5-8-15/h3-9,16-17H,2,10-14H2,1H3/b9-6+", "smiles": "CCC(=O)N1C2CCC1CN(CC=Cc3ccccc3)C2"}, {"compound_id": 3232395, "pref_name": "N-(2-AMINOETHYL)PIPERIDINE", "inchikey": "CJNRGSHEMCMUOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2", "smiles": "NCCN1CCCCC1"}, {"compound_id": 3430101, "pref_name": "SALUTARIDINE", "inchikey": "GVTRUVGBZQJVTF-YJYMSZOUSA-N", "inchi": "InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1", "smiles": "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O"}, {"compound_id": 3440352, "pref_name": "(E)-2,6-DIFLUORO-N-(4-((METHOXYIMINO)METHYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "NFUGAOPBVXTNTQ-DJKKODMXSA-N", "inchi": "InChI=1S/C16H13F2N3O3/c1-24-19-9-10-5-7-11(8-6-10)20-16(23)21-15(22)14-12(17)3-2-4-13(14)18/h2-9H,1H3,(H2,20,21,22,23)/b19-9+", "smiles": "CO\\N=C\\c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3249772, "pref_name": "DECAHYDRO-1,1,7-TRIMETHYL-3A,7-METHANO-3AH-CYCLOPENTACYCLOOCT-3-YL FORMATE", "inchikey": "WXBDWVKJVASAHR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O2/c1-14(2)9-13(18-11-17)16-7-4-6-15(3,10-16)8-5-12(14)16/h11-13H,4-10H2,1-3H3", "smiles": "O=COC1CC(C)(C)C2CCC3(C)CCCC12C3"}, {"compound_id": 3233390, "pref_name": "2-ETHOXY-1,2-DIPHENYLETHAN-1-ONE", "inchikey": "KMNCBSZOIQAUFX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16O2/c1-2-18-16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12,16H,2H2,1H3", "smiles": "O=C(C=1C=CC=CC1)C(OCC)C=2C=CC=CC2"}, {"compound_id": 3438356, "pref_name": "CIS-(4AS,11BS)-(5S)-5,7-DIPHENYL-9-TRIFLUOROMETHYL-3,4,4A,5,6,11B-HEXAHYDRO-2H-1-OXA-6,11,11A-TRIAZA-BENZO[A]FLUORENE-10-CARBONITRILE", "inchikey": "AJQFBAYRSKDHGB-WMDMVVLCSA-N", "inchi": "InChI=1S/C27H21F3N4O/c28-27(29,30)21-14-19(16-8-3-1-4-9-16)22-24(20(21)15-31)33-34-25(22)32-23(17-10-5-2-6-11-17)18-12-7-13-35-26(18)34/h1-6,8-11,14,18,23,26,32H,7,12-13H2/t18-,23-,26-/m0/s1", "smiles": "FC(F)(F)c1cc(c2ccccc2)c3c4N[C@H]([C@@H]5CCCO[C@@H]5n4nc3c1C#N)c6ccccc6"}, {"compound_id": 3206338, "pref_name": "6 - [[6 - [(6 - AMINO - 1 - OXOHEXYL)AMINO] - 1 - OXOHEXYL]AMINO] - HEXANOIC ACID", "inchikey": "JOIUZBTWMAYEQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35N3O4/c19-13-7-1-4-10-16(22)20-14-8-2-5-11-17(23)21-15-9-3-6-12-18(24)25/h1-15,19H2,(H,20,22)(H,21,23)(H,24,25)", "smiles": "NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(O)=O"}, {"compound_id": 3213699, "pref_name": "1-((3-(DIMETHYLAMINO)PROPYL)AMINO)-(3-(PERFLUORODECYL))PROPAN-2-OL", "inchikey": "FYKFVLMDMBLILP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19F21N2O/c1-41(2)5-3-4-40-7-8(42)6-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h8,40,42H,3-7H2,1-2H3", "smiles": "C(NCCCN(C)C)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3258945, "pref_name": "ISOBENZAN", "inchikey": "LRWHHSXTGZSMSN-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H/t1-,2+,5-,6-,7+,8-/m1/s1", "smiles": "ClC1OC(Cl)C2C1C1(Cl)C(=C(Cl)C2(Cl)C1(Cl)Cl)Cl"}, {"compound_id": 3436164, "pref_name": "2-(4-CHLOROPHENYL)-6-(MORPHOLINOMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "KFZIWAMVDFITNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClNO3/c21-16-4-2-15(3-5-16)20-12-18(23)17-11-14(1-6-19(17)25-20)13-22-7-9-24-10-8-22/h1-6,11-12H,7-10,13H2", "smiles": "Clc1ccc(cc1)C2=CC(=O)c3cc(CN4CCOCC4)ccc3O2"}, {"compound_id": 3227396, "pref_name": "TRETOQUINOL", "inchikey": "RGVPOXRFEPSFGH-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m0/s1", "smiles": "COC1=CC(=CC(=C1OC)OC)C[C@H]2C3=CC(=C(C=C3CCN2)O)O"}, {"compound_id": 3250866, "pref_name": "ANHYDRO-D-GLUCITOL TRIPALMITATE", "inchikey": "NVANJYGRGNEULT-UHFFFAOYSA-N", "inchi": "InChI=1/C54H102O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-50(56)60-48(46-55)53-54(62-52(58)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)49(47-59-53)61-51(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48-49,53-55H,4-47H2,1-3H3", "smiles": "O=C(OC(CO)C1OCC(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3222341, "pref_name": "METHYL 5-OXODECANOATE", "inchikey": "IMUCAHOFGPVTBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O3/c1-3-4-5-7-10(12)8-6-9-11(13)14-2/h3-9H2,1-2H3", "smiles": "CCCCCC(=O)CCCC(=O)OC"}, {"compound_id": 3248445, "pref_name": "TRISODIUM 4-[[1-HYDROXY-8-[[1-OXO-3-(PHENYLSULPHONYL)PROPYL]AMINO]-3,6-DISULPHONATO-2-NAPHTHYL]AZO]BENZOATE", "inchikey": "ZSKWXQUHWGAJEH-UHFFFAOYSA-K", "inchi": "InChI=1/C26H21N3O12S3.3Na/c30-22(10-11-42(34,35)18-4-2-1-3-5-18)27-20-14-19(43(36,37)38)12-16-13-21(44(39,40)41)24(25(31)23(16)20)29-28-17-8-6-15(7-9-17)26(32)33;;;/h1-9,12-14,31H,10-11H2,(H,27,30)(H,32,33)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC=C(N=NC=2C(O)=C3C(C=C(C=C3NC(=O)CCS(=O)(=O)C=4C=CC=CC4)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1"}, {"compound_id": 3455751, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-2-METHYLPHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "BYVVVQGFFAPVIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25Cl2IN2O3S/c1-14-12-15(31-11-10-19(24)25)8-9-18(14)27-21(29)16-6-5-7-17(26)20(16)22(30)28-23(2,3)13-32-4/h5-10,12H,11,13H2,1-4H3,(H,27,29)(H,28,30)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2C"}, {"compound_id": 3235000, "pref_name": "CHOLEST-5-EN-3\u00df-YL 2-ETHYLHEXYL CARBONATE", "inchikey": "VVOYNPVJLBAMPC-MSRDKCBUSA-N", "inchi": "InChI=1/C36H62O3/c1-8-10-14-27(9-2)24-38-34(37)39-29-19-21-35(6)28(23-29)15-16-30-32-18-17-31(26(5)13-11-12-25(3)4)36(32,7)22-20-33(30)35/h15,25-27,29-33H,8-14,16-24H2,1-7H3", "smiles": "O=C(OCC(CC)CCCC)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1"}, {"compound_id": 3253596, "pref_name": "M-AMINOBENZENESULPHONYL FLUORIDE HYDROCHLORIDE", "inchikey": "KTADZFWRDLKHKW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6FNO2S.ClH/c7-11(9,10)6-3-1-2-5(8)4-6;/h1-4H,8H2;1H", "smiles": "Cl.O=S(=O)(F)C=1C=CC=C(N)C1"}, {"compound_id": 3443814, "pref_name": "N-(3-((R)-2-((R)-1-(3,4-DIHYDRO-2H-[1,4]OXAZEPINO[2,3,4-HI]INDOL-7-YL)PROPAN-2-YLAMINO)-1-HYDROXYETHYL)PHENYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "DJZVSBVUKXNTNL-JPYJTQIMSA-N", "inchi": "InChI=1S/C26H29N3O4S2/c1-18(14-20-17-29-11-5-12-33-24-9-3-8-22(20)26(24)29)27-16-23(30)19-6-2-7-21(15-19)28-35(31,32)25-10-4-13-34-25/h2-4,6-10,13,15,17-18,23,27-28,30H,5,11-12,14,16H2,1H3/t18-,23+/m1/s1", "smiles": "C[C@H](Cc1cn2CCCOc3cccc1c23)NC[C@H](O)c4cccc(NS(=O)(=O)c5cccs5)c4"}, {"compound_id": 3439773, "pref_name": "N'-(1-(4-BROMOPHENYL)ETHYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "OWXSNJUUJOFFOZ-GZTJUZNOSA-N", "inchi": "InChI=1S/C15H17BrN4O2/c1-10-3-8-15(22)20(19-10)9-14(21)18-17-11(2)12-4-6-13(16)7-5-12/h4-7H,3,8-9H2,1-2H3,(H,18,21)/b17-11+", "smiles": "C\\C(=N/NC(=O)CN1N=C(C)CCC1=O)\\c2ccc(Br)cc2"}, {"compound_id": 3202608, "pref_name": "2-[[8-[[4-[BIS[2-[(2-CHLOROETHYL)SULPHONYL]ETHYL]AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3,6-DISULPHO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONIC ACID", "inchikey": "IVOQXPVUAZBANB-UHFFFAOYSA-N", "inchi": "InChI=1/C31H30Cl3N7O17S6/c32-6-10-59(43,44)12-8-41(9-13-60(45,46)11-7-33)31-37-29(34)36-30(38-31)35-22-16-18(61(47,48)49)14-17-15-24(63(53,54)55)26(27(42)25(17)22)40-39-21-5-4-19-20(28(21)64(56,57)58)2-1-3-23(19)62(50,51)52/h1-5,14-16,42H,6-13H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,35,36,37,38)", "smiles": "O=S(=O)(O)C1=CC=2C=C(C(N=NC3=CC=C4C(C=CC=C4S(=O)(=O)O)=C3S(=O)(=O)O)=C(O)C2C(=C1)NC5=NC(Cl)=NC(=N5)N(CCS(=O)(=O)CCCl)CCS(=O)(=O)CCCl)S(=O)(=O)O"}, {"compound_id": 3449204, "pref_name": "(Z)-2-METHOXYETHYL 3-(4-((2-CHLOROTHIAZOL-5-YL)METHOXY)-3-METHOXYBENZYLAMINO)-2-CYANOBUT-2-ENOATE", "inchikey": "YWLTYZOZHSQNLW-SSZFMOIBSA-N", "inchi": "InChI=1S/C20H22ClN3O5S/c1-13(16(9-22)19(25)28-7-6-26-2)23-10-14-4-5-17(18(8-14)27-3)29-12-15-11-24-20(21)30-15/h4-5,8,11,23H,6-7,10,12H2,1-3H3/b16-13-", "smiles": "COCCOC(=O)\\C(=C(\\C)/NCc1ccc(OCc2cnc(Cl)s2)c(OC)c1)\\C#N"}, {"compound_id": 2128427, "pref_name": "TERAZOSIN", "inchikey": "VCKUSRYTPJJLNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)", "smiles": "COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC"}, {"compound_id": 3194034, "pref_name": "5-(3,4-DIHYDROXYBENZYL)-5-METHYLHYDANTOIN", "inchikey": "DKUBQWNEJMFLFD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O4/c1-11(9(16)12-10(17)13-11)5-6-2-3-7(14)8(15)4-6/h2-4,14-15H,5H2,1H3,(H2,12,13,16,17)", "smiles": "O=C1NC(=O)C(N1)(C)CC2=CC=C(O)C(O)=C2"}, {"compound_id": 3211086, "pref_name": "2(3H)-FURANONE, 5-BUTYLDIHYDRO-4-METHYL-", "inchikey": "WNVCMFHPRIBNCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3", "smiles": "CCCCC1OC(=O)CC1C"}, {"compound_id": 3460738, "pref_name": "2-(METHYLSULFONAMIDO)-N-(4-OXO-2-(4-OXO-4H-CHROMEN-3-YL)THIAZOLIDIN-3-YL)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "JBPXTCKNGZDNRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O6S3/c1-34(29,30)24-21-18(13-7-3-5-9-16(13)33-21)20(28)23-25-17(26)11-32-22(25)14-10-31-15-8-4-2-6-12(15)19(14)27/h2,4,6,8,10,22,24H,3,5,7,9,11H2,1H3,(H,23,28)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(SCC3=O)C4=COc5ccccc5C4=O"}, {"compound_id": 3196357, "pref_name": "5-FLUORO-1H-INDOLE-3-ACETIC ACID", "inchikey": "GWLLOJBOPVNWNF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8FNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)", "smiles": "O=C(O)CC1=CNC=2C=CC(F)=CC21"}, {"compound_id": 3233680, "pref_name": "BENZALAZINE", "inchikey": "JNVGBRQYZHTBTP-FOCLMDBBSA-N", "inchi": "InChI=1S/C14H10N2O5/c17-12-6-5-10(7-11(12)14(20)21)16-15-9-3-1-8(2-4-9)13(18)19/h1-7,17H,(H,18,19)(H,20,21)/b16-15+", "smiles": "OC(=O)C1=CC=C(C=C1)N=NC1=CC=C(O)C(=C1)C(O)=O"}, {"compound_id": 3255955, "pref_name": "1,5-DICHLOROPENTANE", "inchikey": "LBKDGROORAKTLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10Cl2/c6-4-2-1-3-5-7/h1-5H2", "smiles": "ClCCCCCCl"}, {"compound_id": 3429659, "pref_name": "SID124892497 ", "inchikey": "MEBQXILRKZHVCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3", "smiles": "COC1=NN(CSP(=S)(OC)OC)C(=O)S1"}, {"compound_id": 3200078, "pref_name": "SQ 82291", "inchikey": "FJKOYBHMMTVFHK-XERFEERDSA-N", "inchi": "InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9-/t5-,8?/m0/s1", "smiles": "CON=C(C(=O)NC1[C@H](C)N(OCC(O)=O)C1=O)c2csc(N)n2"}, {"compound_id": 3213489, "pref_name": "4-HYDROXY-3,5-DIMETHOXYPHENYLACETIC ACID", "inchikey": "BQBQKSSTFGCRQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O5/c1-14-7-3-6(5-9(11)12)4-8(15-2)10(7)13/h3-4,13H,5H2,1-2H3,(H,11,12)", "smiles": "COc1cc(CC(=O)O)cc(OC)c1O"}, {"compound_id": 3237060, "pref_name": "4-HYDROXY-3-[[2-METHOXY-4-(N-METHYLAMINO)PHENYL]AZO]BENZENESULPHONIC ACID", "inchikey": "PHDPCJSXHZUANI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15N3O5S/c1-15-9-3-5-11(14(7-9)22-2)16-17-12-8-10(23(19,20)21)4-6-13(12)18/h3-8,15,18H,1-2H3,(H,19,20,21)", "smiles": "O=S(=O)(O)C1=CC=C(O)C(N=NC2=CC=C(C=C2OC)NC)=C1"}, {"compound_id": 3221233, "pref_name": "3,4-DIHYDROXY-5-NITROBENZALDEHYDE", "inchikey": "BBFJODMCHICIAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H", "smiles": "Oc1cc(C=O)cc(c1O)[N+]([O-])=O"}, {"compound_id": 3259328, "pref_name": "1-HYDROXYMETHYLPYRENE", "inchikey": "NGDMLQSGYUCLDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9,18H,10H2", "smiles": "c1cc2ccc3ccc(CO)c4ccc(c1)c2c34"}, {"compound_id": 3435593, "pref_name": "(E)-2-(2-((3-(3,4-DIMETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "PVOWQQRYWQWYRR-HPNDGRJYSA-N", "inchi": "InChI=1S/C24H28N4O3/c1-15-11-12-18(13-16(15)2)21-17(3)24(28(5)26-21)31-14-19-9-7-8-10-20(19)22(27-30-6)23(29)25-4/h7-13H,14H2,1-6H3,(H,25,29)/b27-22+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(C)c(nn2C)c3ccc(C)c(C)c3"}, {"compound_id": 2126075, "pref_name": "BRILLIANT BLUE G", "inchikey": "RWVGQQGBQSJDQV-UHFFFAOYSA-M", "inchi": "InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);/q;+1/p-1", "smiles": "CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+]"}, {"compound_id": 3458175, "pref_name": "4-ACETAMIDOPHENYL-2-[{2-(NITROOXY)ETHYL}(4-METHYL PHENYL)AMINO]BENZOATE", "inchikey": "VFNDMECTYBFTLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O6/c1-17-7-11-20(12-8-17)26(15-16-32-27(30)31)23-6-4-3-5-22(23)24(29)33-21-13-9-19(10-14-21)25-18(2)28/h3-14H,15-16H2,1-2H3,(H,25,28)", "smiles": "CC(=O)Nc1ccc(OC(=O)c2ccccc2N(CCO[N+](=O)[O-])c3ccc(C)cc3)cc1"}, {"compound_id": 3453278, "pref_name": "2-(4-BROMOPHENYL)-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "NNFLZMARVPTZSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15BrN2S2/c1-16(2)12-7-17-13(9-15,18-8-12)10-3-5-11(14)6-4-10/h3-6,12H,7-8H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2ccc(Br)cc2"}, {"compound_id": 3252489, "pref_name": "METHYLARSINE", "inchikey": "IDDBICIFODFKQO-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5As/c1-2/h2H2,1H3", "smiles": "C[AsH2]"}, {"compound_id": 3208648, "pref_name": "AMINES, TALLOW, 7+1 EO (R=H)", "inchikey": "JRYCRIUAQIMFHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35NO8/c18-3-1-17-2-5-20-7-9-22-11-13-24-15-16-25-14-12-23-10-8-21-6-4-19/h17-19H,1-16H2", "smiles": "OCCNCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3442490, "pref_name": "2-(2-(BIPHENYL-4-YLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-CHLOROPHENYL)ACETAMIDE", "inchikey": "BNZLKHSGJFBJRI-SOYKGTTHSA-N", "inchi": "InChI=1S/C24H20ClN3OS/c1-28-22(15-23(29)26-20-13-9-19(25)10-14-20)16-30-24(28)27-21-11-7-18(8-12-21)17-5-3-2-4-6-17/h2-14,16H,15H2,1H3,(H,26,29)/b27-24+", "smiles": "CN1C(=CS/C/1=N/c2ccc(cc2)c3ccccc3)CC(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3455809, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "HZNGLSIEGWQEIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4/c1-7-5-8(2)13-11(12-7)15-10(4)6-9(3)14-15/h5-6H,1-4H3", "smiles": "Cc1cc(C)nc(n1)n2nc(C)cc2C"}, {"compound_id": 3239616, "pref_name": "DIISOPROPYLAMMONIUM 2-(P-CHLOROPHENOXY)-2-METHYLPROPIONATE", "inchikey": "MRWZVKCAGYCHFS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11ClO3.C6H15N/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;1-5(2)7-6(3)4/h3-6H,1-2H3,(H,12,13);5-7H,1-4H3", "smiles": "CC(C)[NH2+]C(C)C.CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-]"}, {"compound_id": 3194810, "pref_name": "5-ETHYL-2-METHYLPYRIDINE", "inchikey": "NTSLROIKFLNUIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3", "smiles": "CCc1ccc(C)nc1"}, {"compound_id": 3214379, "pref_name": "2-HYDROXY-1,3-PROPANEDIYL DIOLEATE", "inchikey": "DRAWQKGUORNASA-CLFAGFIQSA-N", "inchi": "InChI=1/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3445487, "pref_name": "1-(4-(2-HYDROXY-3-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)PROPOXY)PHENYL)PROPAN-1-ONE", "inchikey": "DTCLOSIOZCFUAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32F3NO4/c1-3-27(35)21-9-13-25(14-10-21)36-20-24(34)19-33(2)18-17-28(22-7-5-4-6-8-22)37-26-15-11-23(12-16-26)29(30,31)32/h4-16,24,28,34H,3,17-20H2,1-2H3", "smiles": "CCC(=O)c1ccc(OCC(O)CN(C)CCC(Oc2ccc(cc2)C(F)(F)F)c3ccccc3)cc1"}, {"compound_id": 3441460, "pref_name": "1-(2-CHLORO-5-THIAZOMETHYL)-5-(2-ETHOXYCARBONYLETHYL)-1,3,5-HEXAHYDROTRIAZINE-2-N-NITROIMINE", "inchikey": "OJWHGQOAIJGRFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17ClN6O4S/c1-2-23-10(20)3-4-17-7-15-12(16-19(21)22)18(8-17)6-9-5-14-11(13)24-9/h5H,2-4,6-8H2,1H3,(H,15,16)", "smiles": "CCOC(=O)CCN1CN\\C(=N/[N+](=O)[O-])\\N(Cc2cnc(Cl)s2)C1"}, {"compound_id": 3234718, "pref_name": "[DM(1)ADDA5]MC-(H4)YR (ISOMER 2)", "inchikey": "UHJPJYAHOVURPB-AGUNYHBDSA-N", "inchi": "InChI=1S/C51H74N10O13/c1-28(40(74-7)27-33-15-9-8-10-16-33)14-11-12-17-36-29(2)43(64)58-38(49(70)71)23-24-41(63)61(6)32(5)46(67)55-31(4)45(66)59-39(26-34-19-21-35(62)22-20-34)48(69)60-42(50(72)73)30(3)44(65)57-37(47(68)56-36)18-13-25-54-51(52)53/h8-12,14-17,19,21,28-31,34-40,42,62H,5,13,18,20,22-27H2,1-4,6-7H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b14-11+,17-12+/t28-,29-,30-,31+,34-,35-,36-,37-,38+,39-,40-,42+/m0/s1", "smiles": "O[C@H]1C=C[C@@H](CC1)C[C@@H]1NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](C=CC=C[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC1=O)C(=O)O)C(=O)O"}, {"compound_id": 3244585, "pref_name": "METHYL CYCLOHEX-1-ENE-1-CARBOXYLATE", "inchikey": "KXPWRCPEMHIZGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3", "smiles": "COC(=O)C1=CCCCC1"}, {"compound_id": 3442997, "pref_name": "7-(3-AMINOPYRROLIDIN-1-YL)-1-CYCLOBUTYL-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "OYWIWUJZRKTRLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O3/c19-11-6-7-20(9-11)13-4-5-14-16(8-13)21(12-2-1-3-12)10-15(17(14)22)18(23)24/h4-5,8,10-12H,1-3,6-7,9,19H2,(H,23,24)", "smiles": "NC1CCN(C1)c2ccc3C(=O)C(=CN(C4CCC4)c3c2)C(=O)O"}, {"compound_id": 3450654, "pref_name": "1-[(6-CHLOROPYRIDIN-3-YL)METHYL]-3-THIOXOPIPERAZIN-2-ONE", "inchikey": "GJAKTSADBJMNLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClN3OS/c11-8-2-1-7(5-13-8)6-14-4-3-12-9(16)10(14)15/h1-2,5H,3-4,6H2,(H,12,16)", "smiles": "Clc1ccc(CN2CCNC(=S)C2=O)cn1"}, {"compound_id": 3449782, "pref_name": "N-METHYL-N-(2-(4-PHENOXYPHENOXY)ETHYL)BUTAN-1-AMINE", "inchikey": "RSKVCDAZZIAFIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO2/c1-3-4-14-20(2)15-16-21-17-10-12-19(13-11-17)22-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3", "smiles": "CCCCN(C)CCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3428237, "pref_name": "ISONICOTINIC ACID PENTYL ESTER", "inchikey": "MZHSESFNXADKBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-2-3-4-9-14-11(13)10-5-7-12-8-6-10/h5-8H,2-4,9H2,1H3", "smiles": "CCCCCOC(=O)c1ccncc1"}, {"compound_id": 3436294, "pref_name": "2-[3-(4-BENZYL-PIPERZIN-1YL)-PROPYL]-6-PHENYL-4-THIOPHEN-2-YLMETHYL-2H-PYRIDAZIN-3-ONE", "inchikey": "QKNLDNAIWIJJDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N4OS/c34-29-26(21-27-13-7-20-35-27)22-28(25-11-5-2-6-12-25)30-33(29)15-8-14-31-16-18-32(19-17-31)23-24-9-3-1-4-10-24/h1-7,9-13,20,22H,8,14-19,21,23H2", "smiles": "O=C1N(CCCN2CCN(Cc3ccccc3)CC2)N=C(C=C1Cc4cccs4)c5ccccc5"}, {"compound_id": 3458223, "pref_name": "1-(5-CHLOROPENTYL)-4-METHYL-5-PHENYL-N-(4-(THIOPHEN-3-YL)PHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE", "inchikey": "GKGNNZNHKIBWOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26ClN3OS/c1-19-24(26(31)28-23-12-10-20(11-13-23)22-14-17-32-18-22)29-30(16-7-3-6-15-27)25(19)21-8-4-2-5-9-21/h2,4-5,8-14,17-18H,3,6-7,15-16H2,1H3,(H,28,31)", "smiles": "Cc1c(nn(CCCCCCl)c1c2ccccc2)C(=O)Nc3ccc(cc3)c4ccsc4"}, {"compound_id": 3236753, "pref_name": "PROPANAL, 3-HYDROXY-2,2-BIS(HYDROXYMETHYL)-", "inchikey": "JCQKQWAONVEFJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O4/c6-1-5(2-7,3-8)4-9/h1,7-9H,2-4H2", "smiles": "OCC(CO)(CO)C=O"}, {"compound_id": 3447783, "pref_name": "N-(2-CHLORO-5-THIAZOLYLMETHYL)-N'-CYANO-N-METHYLACETAMIDINE", "inchikey": "RKFXZRRJPRUWET-WUXMJOGZSA-N", "inchi": "InChI=1S/C8H9ClN4S/c1-6(12-5-10)13(2)4-7-3-11-8(9)14-7/h3H,4H2,1-2H3/b12-6+", "smiles": "CN(Cc1cnc(Cl)s1)\\C(=N\\C#N)\\C"}, {"compound_id": 3427924, "pref_name": "LY-294002", "inchikey": "CZQHHVNHHHRRDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2", "smiles": "O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4"}, {"compound_id": 3253083, "pref_name": "(Z)-3-(DIMETHYLAMINO)-1-METHYL-3-OXOPROP-1-ENYL DIMETHYL PHOSPHATE", "inchikey": "VEENJGZXVHKXNB-SREVYHEPSA-N", "inchi": "InChI=1/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3", "smiles": "COP(=O)(OC)OC(=C/C(=O)N(C)C)C"}, {"compound_id": 3445676, "pref_name": "BREVILIN A", "inchikey": "KUPPZVXLWANEJJ-UXPPPGSFSA-N", "inchi": "InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6-/t11-,12+,13+,14-,16-,17+,20+/m1/s1", "smiles": "C\\C=C(\\C)/C(=O)O[C@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@H]2C"}, {"compound_id": 3217200, "pref_name": "2,13-BIS-(2,6-BIS(1-METHYLETHYL)PHENYL)-5,10,16,21-TETRAKIS(4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)ANTHRA(9\",1\",2\":6,5,10:10\",5\",6\",6',5',10')DIAN", "inchikey": "CWUAUBJQQWLJFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C124H130N2O8/c1-67(2)79-31-29-32-80(68(3)4)111(79)125-113(127)91-59-95(131-75-43-35-71(36-44-75)121(21,22)63-117(9,10)11)105-87-55-51-83-85-53-57-89-102-90(58-54-86(100(85)102)84-52-56-88(101(87)99(83)84)106-96(60-92(114(125)128)103(91)109(105)106)132-76-45-37-72(38-46-76)122(23,24)64-118(12,13)14)108-98(134-78-49-41-74(42-50-78)124(27,28)66-120(18,19)20)62-94-104-93(115(129)126(116(94)130)112-81(69(5)6)33-30-34-82(112)70(7)8)61-97(107(89)110(104)108)133-77-47-39-73(40-48-77)123(25,26)65-119(15,16)17/h29-62,67-70H,63-66H2,1-28H3", "smiles": "CC(C)C1=CC=CC(C(C)C)=C1N1C(=O)C2=CC(OC3=CC=C(C=C3)C(C)(C)CC(C)(C)C)=C3C4=CC=C5C6=CC=C7C8=C(OC9=CC=C(C=C9)C(C)(C)CC(C)(C)C)C=C9C(=O)N(C(=O)C%10=CC(OC%11=CC=C(C=C%11)C(C)(C)CC(C)(C)C)=C(C%11=CC=C(C%12=CC=C(C%13=C(OC%14=CC=C(C=C%14)C(C)(C)CC(C)(C)C)C=C(C1=O)C2=C3%13)C4=C5%12)C6=C7%11)C8=C9%10)C1=C(C=CC=C1C(C)C)C(C)C"}, {"compound_id": 3437626, "pref_name": "4-(6-OXO-3-(4'-PHENOXYPHENYL)-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)-N-(PROPYLCARBAMOTHIOYL)BENZENESULFONAMIDE", "inchikey": "MRRLBFCMBFUDMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N4O4S2/c1-2-18-27-26(35)29-36(32,33)23-14-10-20(11-15-23)30-25(31)17-16-24(28-30)19-8-12-22(13-9-19)34-21-6-4-3-5-7-21/h3-15H,2,16-18H2,1H3,(H2,27,29,35)", "smiles": "CCCNC(=S)NS(=O)(=O)c1ccc(cc1)N2N=C(CCC2=O)c3ccc(Oc4ccccc4)cc3"}, {"compound_id": 3222630, "pref_name": "SATRANIDAZOLE", "inchikey": "FNSHYEAUAUHIMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N5O5S/c1-10-6(13(15)16)5-9-7(10)11-3-4-12(8(11)14)19(2,17)18/h5H,3-4H2,1-2H3", "smiles": "Cn1c(ncc1[N+](=O)[O-])N1CCN(C1=O)S(=O)(=O)C"}, {"compound_id": 3429684, "pref_name": "1,3-DICYCLOHEXYLUREA", "inchikey": "ADFXKUOMJKEIND-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)", "smiles": "O=C(NC1CCCCC1)NC2CCCCC2"}, {"compound_id": 3251829, "pref_name": "N,N-DIETHYL-P-VINYLPHENETHYLAMINE", "inchikey": "BIOCRZSYHQYVSG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21N/c1-4-13-7-9-14(10-8-13)11-12-15(5-2)6-3/h4,7-10H,1,5-6,11-12H2,2-3H3", "smiles": "C=CC1=CC=C(C=C1)CCN(CC)CC"}, {"compound_id": 3427739, "pref_name": "{3-BUTYL-5-OXO-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL}-ACETIC ACID METHYL ESTER ", "inchikey": "UIRFKGCJWQLGDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N7O3/c1-3-4-9-20-26-30(15-21(31)33-2)23(32)29(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-24-27-28-25-22/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,24,25,27,28)", "smiles": "CCCCC1=NN(CC(=O)OC)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3253500, "pref_name": "3,4-DIHYDRO-6-METHYL-2H-1-BENZOTHIOPYRAN", "inchikey": "DIANRASGHUFPAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12S/c1-8-4-5-10-9(7-8)3-2-6-11-10/h4-5,7H,2-3,6H2,1H3", "smiles": "Cc1cc2c(SCCC2)cc1"}, {"compound_id": 3437370, "pref_name": "5,5-DIPHENYL-3-[2-(4-PYRIDIN-2-YL-PIPERAZIN-1-YL)-ETHYL]-IMIDAZOLIDINE-2,4-DIONE", "inchikey": "PRIVILBCXGQCNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N5O2/c32-24-26(21-9-3-1-4-10-21,22-11-5-2-6-12-22)28-25(33)31(24)20-17-29-15-18-30(19-16-29)23-13-7-8-14-27-23/h1-14H,15-20H2,(H,28,33)", "smiles": "O=C1NC(C(=O)N1CCN2CCN(CC2)c3ccccn3)(c4ccccc4)c5ccccc5"}, {"compound_id": 3440290, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-((TETRAHYDROFURAN-2-YL)METHYLAMINO)HEX-2-ENOATE", "inchikey": "CMJKLTFZGGYJBI-PFONDFGASA-N", "inchi": "InChI=1S/C16H26N2O4/c1-3-6-15(18-12-13-7-5-8-21-13)14(11-17)16(19)22-10-9-20-4-2/h13,18H,3-10,12H2,1-2H3/b15-14-", "smiles": "CCC\\C(=C(/C#N)\\C(=O)OCCOCC)\\NCC1CCCO1"}, {"compound_id": 3196967, "pref_name": "3,4-DIAMINOBENZOPHENONE", "inchikey": "RXCOGDYOZQGGMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H,14-15H2", "smiles": "Nc1c(N)cc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3193550, "pref_name": "3-METHYLTHIOFENTANYL", "inchikey": "SRARDYUHGVMEQI-PXNSSMCTSA-N", "inchi": "InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3/t17-,20-/m0/s1", "smiles": "CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2cccs2)C[C@@H]1C"}, {"compound_id": 3442893, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-METHOXY-4,1-PHENYLENE)BIS(3-(5-METHYL-1,3,4-THIADIAZOL-2-YLAMINO)PROPANOATE)", "inchikey": "UMSNGIUDAMRKEN-NXZHAISVSA-N", "inchi": "InChI=1S/C33H34N6O8S2/c1-20-36-38-32(48-20)34-15-13-30(42)46-26-11-7-22(17-28(26)44-3)5-9-24(40)19-25(41)10-6-23-8-12-27(29(18-23)45-4)47-31(43)14-16-35-33-39-37-21(2)49-33/h5-12,17-18H,13-16,19H2,1-4H3,(H,34,38)(H,35,39)/b9-5+,10-6+", "smiles": "COc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CCNc3nnc(C)s3)c(OC)c2)ccc1OC(=O)CCNc4nnc(C)s4"}, {"compound_id": 3231409, "pref_name": "1,1,3,3,5,5,7,7,7-NONAMETHYLTETRASILOXANOL", "inchikey": "CZSXTFUJNVGZFO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H28O4Si4/c1-14(2,3)11-16(6,7)13-17(8,9)12-15(4,5)10/h10H,1-9H3", "smiles": "O[Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C"}, {"compound_id": 3244529, "pref_name": "(1AR,2E,4AR,6S,7S,7AR,8R,11AS)-1,1A,4A,5,6,7,7A,8,9,10,11,11A-DODECAHYDRO-4A,7,8-TRIHYDROXY-1,1,3,6-TETRAMETHYL-9-METHYLENE-4H-CYCLOPENTA[A]CYCLOPROPA[F]CYCLOUNDECEN-4-ONE (LATHYROL)", "inchikey": "SDBITTRHSROXCY-SVSKDHLKSA-N", "inchi": "InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14+,15-,16-,17-,20+/m0/s1", "smiles": "C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)C)O)O"}, {"compound_id": 3457285, "pref_name": "METHYL(1S,3S)-2,2-DIMETHYL-3-[(Z)-2-(4-BROMOPHENYL)VINYL]CYCLOPROPANE-1-CARBOXYLATE", "inchikey": "OOJAYXQBLAOHBM-QDIXBRCLSA-N", "inchi": "InChI=1S/C15H17BrO2/c1-15(2)12(13(15)14(17)18-3)9-6-10-4-7-11(16)8-5-10/h4-9,12-13H,1-3H3/b9-6-/t12-,13+/m0/s1", "smiles": "COC(=O)[C@H]1[C@H](\\C=C/c2ccc(Br)cc2)C1(C)C"}, {"compound_id": 3441196, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-N'-ISOBUTOXYSULFANYL-3,5-DIMETHYL-BENZOHYDRAZIDE", "inchikey": "SOCDFZPUFBGDBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O3S/c1-9-21-10-12-22(13-11-21)25(30)28(32-31-17-18(2)3)27(26(6,7)8)24(29)23-15-19(4)14-20(5)16-23/h10-16,18H,9,17H2,1-8H3", "smiles": "CCc1ccc(cc1)C(=O)N(SOCC(C)C)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C"}, {"compound_id": 3433793, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-(BUTYLAMINO)-2-OXOACETATE", "inchikey": "PJCHRBHXQMSQKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16BrClF3N3O3/c1-2-3-8-26-17(28)18(29)30-10-27-15(11-4-6-12(21)7-5-11)13(9-25)14(20)16(27)19(22,23)24/h4-7H,2-3,8,10H2,1H3,(H,26,28)", "smiles": "CCCCNC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3258896, "pref_name": "3H-INDOLIUM, 2-[2-[(4-ETHOXYPHENYL)AMINO]ETHENYL]-1,3,3-TRIMETHYL-, ACETATE", "inchikey": "KYHAWQRSSYHRBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O/c1-5-24-17-12-10-16(11-13-17)22-15-14-20-21(2,3)18-8-6-7-9-19(18)23(20)4/h6-15H,5H2,1-4H3/p+1", "smiles": "CC(=O)[O-].CCOc1ccc(NC=CC2=[N+](C)c3c(cccc3)C2(C)C)cc1"}, {"compound_id": 3207514, "pref_name": "DISODIUM 7-[[3-[(4-AMINOBENZOYL)AMINO]BENZOYL]AMINO]-4-HYDROXY-3-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "MOGBMBYPOADVPS-UHFFFAOYSA-L", "inchi": "InChI=1/C36H27N7O9S2.2Na/c37-24-6-4-21(5-7-24)35(45)38-28-3-1-2-22(18-28)36(46)39-29-14-17-31-23(19-29)20-32(54(50,51)52)33(34(31)44)43-42-26-10-8-25(9-11-26)40-41-27-12-15-30(16-13-27)53(47,48)49;;/h1-20,44H,37H2,(H,38,45)(H,39,46)(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=CC(=C1)C(=O)NC=2C=CC=3C(C2)=CC(=C(N=NC4=CC=C(N=NC5=CC=C(C=C5)S(=O)(=O)[O-])C=C4)C3O)S(=O)(=O)[O-])C6=CC=C(N)C=C6"}, {"compound_id": 3450592, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)-4-METHOXYPHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "NKBXJNGAWYVZIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17F2N3O6S/c1-24-8-4-5-10(20-27(22,23)15(16)17)9(6-8)13(21)14-18-11(25-2)7-12(19-14)26-3/h4-7,13,15,20-21H,1-3H3", "smiles": "COc1ccc(NS(=O)(=O)C(F)F)c(c1)C(O)c2nc(OC)cc(OC)n2"}, {"compound_id": 3444691, "pref_name": "4-(4-CINNAMOYLOXY-2-BUTYNYLSELENO)-3-METHYLTHIOQUINOLINE", "inchikey": "BINHUWGAVFDLAY-BUHFOSPRSA-N", "inchi": "InChI=1S/C23H19NO2SSe/c1-27-21-17-24-20-12-6-5-11-19(20)23(21)28-16-8-7-15-26-22(25)14-13-18-9-3-2-4-10-18/h2-6,9-14,17H,15-16H2,1H3/b14-13+", "smiles": "CSc1cnc2ccccc2c1[Se]CC#CCOC(=O)\\C=C\\c3ccccc3"}, {"compound_id": 3460635, "pref_name": "2-(2,3-DIOXOINDOLIN-1-YL)ETHYL 4-(3,4-DICHLOROPHENYL)PIPERAZINE-1-CARBODITHIOATE", "inchikey": "IVVFJQDRGOUCTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl2N3O2S2/c22-16-6-5-14(13-17(16)23)24-7-9-25(10-8-24)21(29)30-12-11-26-18-4-2-1-3-15(18)19(27)20(26)28/h1-6,13H,7-12H2", "smiles": "Clc1ccc(cc1Cl)N2CCN(CC2)C(=S)SCCN3C(=O)C(=O)c4ccccc34"}, {"compound_id": 3209103, "pref_name": "TRISODIUM 3-[[4-[[4-AMINO-6(OR 7)-SULPHONATO-1-NAPHTHYL]AZO]-1-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "UHEAQMTXGCVESB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H21N5O9S3/c31-25-10-11-26(21-9-8-18(16-23(21)25)45(36,37)38)34-35-28-13-12-27(19-4-1-2-5-20(19)28)33-32-17-14-24-22(30(15-17)47(42,43)44)6-3-7-29(24)46(39,40)41/h1-16H,31H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)", "smiles": "[Na+].[Na+].[Na+].Nc1ccc(N=Nc2ccc(N=Nc3cc4c(cccc4[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)c5ccccc25)c6ccc(cc16)[S]([O-])(=O)=O"}, {"compound_id": 3451847, "pref_name": "2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)-N-(4-METHOXYBENZYL)ACETAMIDE", "inchikey": "XRJDBNMPNZBVET-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O4S/c1-14-21-20(17-6-4-5-7-18(17)30(27,28)24(21)2)23-25(14)13-19(26)22-12-15-8-10-16(29-3)11-9-15/h4-11H,12-13H2,1-3H3,(H,22,26)", "smiles": "COc1ccc(CNC(=O)Cn2nc3c4ccccc4S(=O)(=O)N(C)c3c2C)cc1"}, {"compound_id": 3222690, "pref_name": "GLUCOVIORYLIN (2-METHYLTHIOETHYL-GS)", "inchikey": "ZQKUEDRZCDZXIY-PTGZALFTSA-N", "smiles": "CSCC/C(=NOS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3221610, "pref_name": "4-OXAZOLIDINONE, 3-ETHYL-5-[2-(3-ETHYL-2-THIAZOLIDINYLIDENE)-1-METHYLETHYLIDENE]-2-THIOXO-", "inchikey": "JLFKHEYAEIXOJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O2S2/c1-4-14-6-7-19-10(14)8-9(3)11-12(16)15(5-2)13(18)17-11/h8H,4-7H2,1-3H3/b10-8+,11-9-", "smiles": "CCN1CCS/C/1=C/C(=C/1OC(=S)N(CC)C1=O)/C"}, {"compound_id": 3252618, "pref_name": "2,4,6,7-TETRACHLORODIBENZOFURAN", "inchikey": "NSDXKMRVQOSASS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-3-7-6-1-2-8(14)10(16)12(6)17-11(7)9(15)4-5/h1-4H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=CC=C3C2=C1"}, {"compound_id": 3459874, "pref_name": "5-(4-BROMOPHENYL)-2-(3,4-DICHLOROBENZYLIDENE)-7-METHYL-3-OXO-2,3-DIHYDRO-5HTHIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLICACID(4-FLUOROPHENYL)AMIDE", "inchikey": "JQIBOHCBVYJLJK-WSDLNYQXSA-N", "inchi": "InChI=1S/C27H17BrCl2FN3O2S/c1-14-23(25(35)33-20-10-8-19(31)9-11-20)24(15-2-5-17(28)6-3-15)34-26(36)22(37-27(34)32-14)12-16-4-7-18(29)13-21(16)30/h2-13,24H,1H3,(H,33,35)/b22-12+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccc(Cl)cc3Cl)\\C2=O)c4ccc(Br)cc4)C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3219894, "pref_name": "TETRAMETHYLDECYNEDIOL", "inchikey": "WWPTYZFXUOTSDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-9(2)11(4)12(5)14(16)8-7-10(3)13(6)15/h9-16H,1-6H3/t10-,11+,12+,13-,14+/m1/s1", "smiles": "CC(C)C(C)C(C)C(O)C#CC(C)C(C)O"}, {"compound_id": 3212776, "pref_name": "N-BENZYL-1H-INDOLE-3-ETHYLAMINE", "inchikey": "PRRZWJAGZHENJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c1-2-6-14(7-3-1)12-18-11-10-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,18-19H,10-12H2", "smiles": "C(Cc1c[nH]c2c1cccc2)NCc1ccccc1"}, {"compound_id": 3244536, "pref_name": "5-BROMO-1,2,4-TRIMETHYLBENZENE", "inchikey": "SCZXFZRJDVZMJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Br/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,1-3H3", "smiles": "Cc1cc(C)c(C)cc1Br"}, {"compound_id": 3210910, "pref_name": "4-PYRIDINECARBONITRILE", "inchikey": "GPHQHTOMRSGBNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H", "smiles": "N#Cc1ccncc1"}, {"compound_id": 3204521, "pref_name": "2,2,2-TRICHLORO-1-PHENYLETHANOL", "inchikey": "ABFRBTDJEKZSRM-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H7Cl3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H/t7-/m0/s1", "smiles": "OC(c1ccccc1)C(Cl)(Cl)Cl"}, {"compound_id": 3432083, "pref_name": "2-AMINO-4-(5-METHYLFURAN-2-YL)-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA[B]PYRIDINE-3-CARBONITRILE ", "inchikey": "YGIKFXACFMURIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O/c1-10-7-8-14(20-10)15-11-5-3-2-4-6-13(11)19-16(18)12(15)9-17/h7-8H,2-6H2,1H3,(H2,18,19)", "smiles": "Cc1oc(cc1)c2c3CCCCCc3nc(N)c2C#N"}, {"compound_id": 3242442, "pref_name": "[4-[(4,5-DIMETHYLHEXYL)OXY]-2-HYDROXYPHENYL] PHENYL KETONE", "inchikey": "DTRYYUXYDJOSKA-UHFFFAOYSA-N", "inchi": "InChI=1/C21H26O3/c1-15(2)16(3)8-7-13-24-18-11-12-19(20(22)14-18)21(23)17-9-5-4-6-10-17/h4-6,9-12,14-16,22H,7-8,13H2,1-3H3", "smiles": "O=C(C=1C=CC=CC1)C2=CC=C(OCCCC(C)C(C)C)C=C2O"}, {"compound_id": 3254232, "pref_name": "[2-HYDROXY-3-[(1-OXOOCTADECYL)OXY]PROPYL] HYDROGEN 2,3-DIACETOXYSUCCINATE", "inchikey": "HEBJIRRQKKTASW-UHFFFAOYSA-N", "inchi": "InChI=1/C29H50O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(33)37-20-24(32)21-38-29(36)27(40-23(3)31)26(28(34)35)39-22(2)30/h24,26-27,32H,4-21H2,1-3H3,(H,34,35)", "smiles": "O=C(OC(C(=O)O)C(OC(=O)C)C(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC)C"}, {"compound_id": 3223097, "pref_name": "BENZENEAMINE, 4,4',4''-METHYLIDYNETRIS- (9CI)", "inchikey": "ADUMIBSPEHFSLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,19H,20-22H2", "smiles": "Nc1ccc(cc1)C(c1ccc(N)cc1)c1ccc(N)cc1"}, {"compound_id": 3222905, "pref_name": "2-METHOXY-3-PROPYLPYRAZINE", "inchikey": "WPWBOFKCKQCZIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O/c1-3-4-7-8(11-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3", "smiles": "CCCC1=NC=CN=C1OC"}, {"compound_id": 3214074, "pref_name": "BENZOIC ACID, 2-HYDROXY-, MONO-C14-18-ALKYL DERIVS., CALCIUM SALTS (2:1)", "inchikey": "RPEMQNHWDRJDHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(22(20)24)23(25)26/h16,18-19,24H,2-15,17H2,1H3,(H,25,26)", "smiles": "[Ca++].CCCCCCCCCCCCCCCCc1cccc(C([O-])=O)c1O.CCCCCCCCCCCCCCCCc2cccc(C([O-])=O)c2O"}, {"compound_id": 3438613, "pref_name": "1-BIPHENYLYL-3-(3'',4'',5''-TRIMETHOXYPHENYL)-2-PROPEN-1-ONE", "inchikey": "KQDYKEYAVNKGPH-NTEUORMPSA-N", "inchi": "InChI=1S/C24H22O4/c1-26-22-15-17(16-23(27-2)24(22)28-3)9-14-21(25)20-12-10-19(11-13-20)18-7-5-4-6-8-18/h4-16H,1-3H3/b14-9+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc(cc2)c3ccccc3)cc(OC)c1OC"}, {"compound_id": 2128164, "pref_name": "SELONSERTIB", "inchikey": "YIDDLAAKOYYGJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)", "smiles": "Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1"}, {"compound_id": 3427100, "pref_name": "3-PENTANOL", "inchikey": "AQIXEPGDORPWBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3", "smiles": "CCC(O)CC"}, {"compound_id": 3438525, "pref_name": "(S)-1-((S)-2-((S)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-PROPYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "NTCQCOBGYBHZDY-AGIUHOORSA-N", "inchi": "InChI=1S/C16H28FN3O4/c1-3-5-7-11(13(17)15(22)19-24)16(23)20-10-6-8-12(20)14(21)18-9-4-2/h11-13,24H,3-10H2,1-2H3,(H,18,21)(H,19,22)/t11-,12+,13+/m1/s1", "smiles": "CCCC[C@H]([C@H](F)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NCCC"}, {"compound_id": 2319504, "pref_name": "OSEMOZOTAN", "inchikey": "MEEQBDCQPIZMLY-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2/t15-/m0/s1", "smiles": "c1ccc2c(c1)OC[C@H](CNCCCOc1ccc3c(c1)OCO3)O2"}, {"compound_id": 3245694, "pref_name": "5,5,7-TRIMETHYLTRICYCLO[6.4.0.02,7]DODECAN-3-ONE", "inchikey": "YFMCAPRFUZKMSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-14(2)8-12(16)13-10-6-4-5-7-11(10)15(13,3)9-14/h10-11,13H,4-9H2,1-3H3", "smiles": "CC1(C)CC(=O)C2C3CCCCC3C2(C)C1"}, {"compound_id": 3199785, "pref_name": "COBALT", "inchikey": "GUTLYIVDDKVIGB-UHFFFAOYSA-N", "inchi": "InChI=1S/Co", "smiles": "[Co]"}, {"compound_id": 3248616, "pref_name": "DECYLTHIOACETIC ACID", "inchikey": "XFSOHZKOJGKIDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-10-15-11-12(13)14/h2-11H2,1H3,(H,13,14)", "smiles": "CCCCCCCCCCSCC(=O)O"}, {"compound_id": 3437502, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(2-METHYLPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "KYLIYSBHQTWVTG-QNEJGDQOSA-N", "inchi": "InChI=1S/C29H27ClN4O2/c1-20-8-3-4-11-26(20)31-32-28-25(21-12-14-24(36-2)15-13-21)19-27(35)34(23-10-7-9-22(30)18-23)29(28)33-16-5-6-17-33/h3-4,7-15,18-19H,5-6,16-17H2,1-2H3/b32-31+", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2N=Nc3ccccc3C)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3254717, "pref_name": "6,6-DIMETHYLBICYCLO[3.1.1]HEPTAN-2-ONE", "inchikey": "XZFDKWMYCUEKSS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3", "smiles": "O=C1CCC2CC1C2(C)C"}, {"compound_id": 3236542, "pref_name": "[(1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDIN-2-YL)AMINO] HYDROGEN SULFATE", "inchikey": "LPVOGSWZCYNQGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O4S/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-21-22(18,19)20/h2-8H,1H3,(H,14,15,16)(H,18,19,20)", "smiles": "Cn1c2cc(cnc2nc1NOS(=O)(=O)O)c1ccccc1"}, {"compound_id": 3257210, "pref_name": "6-ETHYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "NAMCDLUESQLMOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N5/c1-2-3-8-4(6)10-5(7)9-3/h2H2,1H3,(H4,6,7,8,9,10)", "smiles": "CCc1nc(N)nc(N)n1"}, {"compound_id": 3445953, "pref_name": "3-((4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBONYLOXY)PROPANOIC ACID", "inchikey": "IXRWIVCRDRGLKF-FBXMHRQLSA-N", "inchi": "InChI=1S/C33H52O5/c1-28(2)15-17-33(27(37)38-19-12-26(35)36)18-16-31(6)21(22(33)20-28)8-9-24-30(5)13-11-25(34)29(3,4)23(30)10-14-32(24,31)7/h8,22-25,34H,9-20H2,1-7H3,(H,35,36)/t22-,23-,24+,25-,30-,31+,32+,33-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCCC(=O)O"}, {"compound_id": 3260926, "pref_name": "5-METHYLPHENAZINIUM METHYL SULPHATE", "inchikey": "RXGJTUSBYWCRBK-UHFFFAOYSA-M", "inchi": "InChI=1/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=S(=O)([O-])OC.N=1C=2C=CC=CC2[N+](=C3C=CC=CC13)C"}, {"compound_id": 3218289, "pref_name": "[1,1'-BIPHENYL]-4-METHANOL, .ALPHA.,.ALPHA.-DIMETHYL-", "inchikey": "GOKGIYHIVSGXDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O/c1-15(2,16)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,16H,1-2H3", "smiles": "CC(C)(O)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3458714, "pref_name": "5,7-DIMETHOXY-2-PHENYL-4-(PIPERIDIN-1-YL)QUINOLINE", "inchikey": "FEDOBZBQUWXHKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O2/c1-25-17-13-19-22(21(14-17)26-2)20(24-11-7-4-8-12-24)15-18(23-19)16-9-5-3-6-10-16/h3,5-6,9-10,13-15H,4,7-8,11-12H2,1-2H3", "smiles": "COc1cc(OC)c2c(cc(nc2c1)c3ccccc3)N4CCCCC4"}, {"compound_id": 3214517, "pref_name": "BENZENESULFONAMIDE, N-(PHENYLSULFONYL)-", "inchikey": "OVQABVAKPIYHIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO4S2/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12/h1-10,13H", "smiles": "O=S(=O)(NS(=O)(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3224632, "pref_name": "(1,1'-BIPHENYL)-3-OL, 2',5'-DICHLORO-", "inchikey": "MRRLNQOPCMALNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O/c13-9-4-5-12(14)11(7-9)8-2-1-3-10(15)6-8/h1-7,15H", "smiles": "Oc1cccc(c1)-c1cc(Cl)ccc1Cl"}, {"compound_id": 3247887, "pref_name": "CHLOROTRIETHOXYSILANE", "inchikey": "JEZFASCUIZYYEV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15ClO3Si/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3", "smiles": "Cl[Si](OCC)(OCC)OCC"}, {"compound_id": 3427713, "pref_name": "5-BUTYL-2-PROPYL-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "RVAXYBUSVWMATJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N7O/c1-3-5-10-21-26-30(15-4-2)23(31)29(21)16-17-11-13-18(14-12-17)19-8-6-7-9-20(19)22-24-27-28-25-22/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,24,25,27,28)", "smiles": "CCCCC1=NN(CCC)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3253796, "pref_name": "4-AMINOMETHYLBENZOIC ACID", "inchikey": "QCTBMLYLENLHLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)", "smiles": "NCc1ccc(cc1)C(O)=O"}, {"compound_id": 3429929, "pref_name": "3-(4-HYDROXYBENZYLIDENE)-7-METHOXY-2,3-DIHYDROCHROMEN-4-ONE ", "inchikey": "LZEBZDHKLPFOHO-XYOKQWHBSA-N", "inchi": "InChI=1S/C17H14O4/c1-20-14-6-7-15-16(9-14)21-10-12(17(15)19)8-11-2-4-13(18)5-3-11/h2-9,18H,10H2,1H3/b12-8+", "smiles": "COc1ccc2C(=O)\\C(=C\\c3ccc(O)cc3)\\COc2c1"}, {"compound_id": 3432004, "pref_name": "OCTOPAMINE HYDROCHLORIDE", "inchikey": "PUMZXCBVHLCWQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2.ClH/c9-5-8(11)6-1-3-7(10)4-2-6;/h1-4,8,10-11H,5,9H2;1H", "smiles": "Cl.NCC(O)c1ccc(O)cc1"}, {"compound_id": 3196741, "pref_name": "C15 ALCOHOL, 7 EO, 1 PO", "inchikey": "QRMIPPFLVFKBNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-40-31-32(2)41-30-29-39-28-27-38-26-25-37-24-23-36-22-21-35-20-19-34-18-16-33/h32-33H,3-31H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCOCC(C)OCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3252348, "pref_name": "[GLY1,D-ASP3,ADMADDA5]MC-RHAR", "inchikey": "DXQGDFJSROTNES-RFXBWKCSSA-N", "inchi": "InChI=1S/C49H73N13O13/c1-27(23-28(2)38(75-31(5)63)24-32-13-8-7-9-14-32)17-18-33-29(3)42(67)60-36(46(71)72)19-20-41(66)62(6)30(4)43(68)56-26-40(65)58-35(16-12-22-55-49(52)53)45(70)61-37(47(73)74)25-39(64)57-34(44(69)59-33)15-10-11-21-54-48(50)51/h7-9,13-14,17-18,23,28-29,33-38H,4,10-12,15-16,19-22,24-26H2,1-3,5-6H3,(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,27-23+/t28-,29-,33-,34-,35-,36+,37+,38-/m0/s1", "smiles": "O=C(N(C)C(C(NCC1=O)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC(C)=O)CC2=CC=CC=C2)NC([C@H](CCCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3213497, "pref_name": "9,10-ANTHRACENEDIONE, 1-[[4-(PHENYLSULFONYL)PHENYL]AMINO]-", "inchikey": "KENBLFRKIMERGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H17NO4S/c28-25-20-9-4-5-10-21(20)26(29)24-22(25)11-6-12-23(24)27-17-13-15-19(16-14-17)32(30,31)18-7-2-1-3-8-18/h1-16,27H", "smiles": "O=C1c2ccccc2C(=O)c2c(Nc3ccc(cc3)S(=O)(=O)c3ccccc3)cccc12"}, {"compound_id": 2124005, "pref_name": "FLUCONAZOLE", "inchikey": "RFHAOTPXVQNOHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2", "smiles": "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F"}, {"compound_id": 3208074, "pref_name": "9H-FLUORENE-2,6-DICARBOXYLIC ACID, 9-OXO-, DIMETHYL ESTER", "inchikey": "QOPVBVXFXFHNSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O5/c1-21-16(19)9-4-6-12-13(7-9)11-5-3-10(17(20)22-2)8-14(11)15(12)18/h3-8H,1-2H3", "smiles": "COC(=O)c1ccc2c(c1)C(=O)c1ccc(cc21)C(=O)OC"}, {"compound_id": 2324023, "pref_name": "ENOXOLONE", "inchikey": "MPDGHEJMBKOTSU-YKLVYJNSSA-N", "inchi": "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1", "smiles": "CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12"}, {"compound_id": 3257806, "pref_name": "1,4-BIS((2,6-DIMETHYLPHENYL)AMINO)ANTHRAQUINONE", "inchikey": "ROXADXZZIZDALU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N2O2/c1-17-9-7-10-18(2)27(17)31-23-15-16-24(32-28-19(3)11-8-12-20(28)4)26-25(23)29(33)21-13-5-6-14-22(21)30(26)34/h5-16,31-32H,1-4H3", "smiles": "Cc1cccc(C)c1Nc1ccc(Nc2c(C)cccc2C)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3455603, "pref_name": "5-(3-BENZYLOXYPHENYL)-1-PROPYLIMIDAZOLE", "inchikey": "SKHUNSIRPQUKNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O/c1-2-11-21-15-20-13-19(21)17-9-6-10-18(12-17)22-14-16-7-4-3-5-8-16/h3-10,12-13,15H,2,11,14H2,1H3", "smiles": "CCCn1cncc1c2cccc(OCc3ccccc3)c2"}, {"compound_id": 3218565, "pref_name": "TRIS(1-DODECYL-3-METHYL-2-PHENYLBENZIMIDAZOLIUM)HEXACYANOFERRATE", "inchikey": "GZMGSNMIRNBNQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H37N2/c1-3-4-5-6-7-8-9-10-11-17-22-28-25-21-16-15-20-24(25)27(2)26(28)23-18-13-12-14-19-23/h12-16,18-21H,3-11,17,22H2,1-2H3/q+1", "smiles": "[Fe+3].CCCCCCCCCCCCn1c2ccccc2[n+](C)c1c3ccccc3.CCCCCCCCCCCCn4c5ccccc5[n+](C)c4c6ccccc6.CCCCCCCCCCCCn7c8ccccc8[n+](C)c7c9ccccc9.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N"}, {"compound_id": 3223999, "pref_name": "1-TETRADECANAMINIUM, N,N,N-TRIMETHYL-, BROMIDE (1:1)", "inchikey": "CXRFDZFCGOPDTD-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].CCCCCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 2123568, "pref_name": "CYTARABINE", "inchikey": "UHDGCWIWMRVCDJ-CCXZUQQUSA-N", "inchi": "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1", "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1"}, {"compound_id": 3212997, "pref_name": "1(3H)-ISOBENZOFURANONE, 3,3-BIS(3,5-DIBROMO-4-HYDROXYPHENYL)-", "inchikey": "OBRGVMYQZVQHGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10Br4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H", "smiles": "Oc1c(Br)cc(cc1Br)C1(OC(=O)c2c1cccc2)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 2318625, "pref_name": "MIDOMAFETAMINE", "inchikey": "SHXWCVYOXRDMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3", "smiles": "CNC(C)Cc1ccc2c(c1)OCO2"}, {"compound_id": 3259450, "pref_name": "RH-24644", "inchikey": "NUHZEWAYELBUEX-UHFFFAOYSA-N", "smiles": "CC1(C)N=C(OC1=C)C1=CC(Cl)=CC(Cl)=C1"}, {"compound_id": 3431427, "pref_name": "N-CAFFEOYLSEROTONIN", "inchikey": "YXKFALZVRFVXFA-QHHAFSJGSA-N", "inchi": "InChI=1S/C19H18N2O4/c22-14-3-4-16-15(10-14)13(11-21-16)7-8-20-19(25)6-2-12-1-5-17(23)18(24)9-12/h1-6,9-11,21-24H,7-8H2,(H,20,25)/b6-2+", "smiles": "Oc1ccc2[nH]cc(CCNC(=O)\\C=C\\c3ccc(O)c(O)c3)c2c1"}, {"compound_id": 3206043, "pref_name": "ISODESMOSINE", "inchikey": "RGXCTRIQQODGIZ-UHFFFAOYSA-O", "inchi": "InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1", "smiles": "NC(CCCC[n+]1cc(CCC(N)C(O)=O)cc(CCC(N)C(O)=O)c1CCCC(N)C(O)=O)C(O)=O"}, {"compound_id": 3443044, "pref_name": "1-CYCLOPROPYL-6-FLUORO-N-(2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXOTHIAZOLIDIN-3-YL)-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "JACAKUFZJIAEGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34FN5O6S/c1-45-23-8-6-21(7-9-23)37-11-13-38(14-12-37)28-17-27-24(16-26(28)35)32(43)25(18-39(27)22-4-5-22)33(44)36-40-31(42)19-47-34(40)20-3-10-29(41)30(15-20)46-2/h3,6-10,15-18,22,34,41H,4-5,11-14,19H2,1-2H3,(H,36,44)", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)NN5C(SCC5=O)c6ccc(O)c(OC)c6)C(=O)c4cc3F)C7CC7"}, {"compound_id": 3205635, "pref_name": "4-ISOPROPYLRESORCINOL", "inchikey": "LNFVQIGQENWZQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6,10-11H,1-2H3", "smiles": "CC(C)c1ccc(O)cc1O"}, {"compound_id": 3460619, "pref_name": "(E)-3-(4-METHOXYPHENYL)-1-(FURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "QZZMZWWBSNSOIY-RMKNXTFCSA-N", "inchi": "InChI=1S/C14H12O3/c1-16-12-7-4-11(5-8-12)6-9-13(15)14-3-2-10-17-14/h2-10H,1H3/b9-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2occc2)cc1"}, {"compound_id": 3205189, "pref_name": "THIOPHANATE-METHYL", "inchikey": "QGHREAKMXXNCOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)", "smiles": "COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC"}, {"compound_id": 3456406, "pref_name": "3-OXOSALANNIN", "inchikey": "VPBNAHBOBCHWHZ-BAPAGKJCSA-N", "inchi": "InChI=1S/C32H40O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-21,23,26-28H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,23+,26-,27+,28-,30-,31+,32-/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@@]2(C)[C@H](CC(=O)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@H](C(=C5[C@@]14C)C)c6cocc6)[C@H]23)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3235218, "pref_name": "ETHANONE, 1-[1,6-DIMETHYL-3-(4-METHYL-3-PENTEN-1-YL)-3-CYCLOHEXEN-1-YL]-", "inchikey": "YNSQAMYQFKBNTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-12(2)7-6-8-15-10-9-13(3)16(5,11-15)14(4)17/h7,10,13H,6,8-9,11H2,1-5H3", "smiles": "CC1CC=C(CCC=C(C)C)CC1(C)C(C)=O"}, {"compound_id": 3235946, "pref_name": "2-BENZYLBENZYL ALCOHOL", "inchikey": "GTKWHQWJTVWORA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O/c15-11-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2", "smiles": "OCc1c(Cc2ccccc2)cccc1"}, {"compound_id": 3202141, "pref_name": "1-(4-CHLOROPHENYL)ETHAN-1-ONE PHENYLHYDRAZONE", "inchikey": "YYYWZVSFFKHZNV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13ClN2/c1-11(12-7-9-13(15)10-8-12)16-17-14-5-3-2-4-6-14/h2-10,17H,1H3", "smiles": "ClC1=CC=C(C=C1)C(=NNC=2C=CC=CC2)C"}, {"compound_id": 3197605, "pref_name": "9-PHENYLXANTHEN-9-OL", "inchikey": "CVZUPKFPOSRRSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14O2/c20-19(14-8-2-1-3-9-14)15-10-4-6-12-17(15)21-18-13-7-5-11-16(18)19/h1-13,20H", "smiles": "OC1(c2ccccc2)c2ccccc2Oc2c1cccc2"}, {"compound_id": 3251606, "pref_name": "2-(1-METHYLDECYL)-1,3-DIOXOLANE", "inchikey": "OXVIAYBRQYALJP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-3-4-5-6-7-8-9-10-13(2)14-15-11-12-16-14/h13-14H,3-12H2,1-2H3", "smiles": "O1CCOC1C(C)CCCCCCCCC"}, {"compound_id": 3230624, "pref_name": "3,3'-DIHYDROXYBENZIDINE", "inchikey": "ZGDMDBHLKNQPSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6,15-16H,13-14H2", "smiles": "Nc1ccc(cc1O)c2ccc(N)c(O)c2"}, {"compound_id": 3434186, "pref_name": "2-HYDROXY-5-METHOXY-3-TETRADECYLCYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "WAIOPAFLVSNAHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(23)18(22)16-19(25-2)21(17)24/h16,23H,3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O"}, {"compound_id": 3228571, "pref_name": "OCTANAL, 2-(2-FURANYLMETHYLENE)-", "inchikey": "QKPFFKNZHHNNSQ-ZRDIBKRKSA-N", "inchi": "InChI=1S/C13H18O2/c1-2-3-4-5-7-12(11-14)10-13-8-6-9-15-13/h6,8-11H,2-5,7H2,1H3/b12-10+", "smiles": "CCCCCCC(C=O)=C/c1occc1"}, {"compound_id": 3432918, "pref_name": "BORNYL ACETATE", "inchikey": "KCDFSJZEDNTQMC-MAZPRZIYSA-N", "inchi": "InChI=1S/C12H20O2/c1-8(13)14-10-7-12(4)6-5-9(10)11(12,2)3/h9-10H,5-7H2,1-4H3/t9-,10?,12+/m1/s1", "smiles": "CC(=O)OC1C[C@]2(C)CC[C@H]1C2(C)C"}, {"compound_id": 3460507, "pref_name": "2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)CHROMAN-4-ONE", "inchikey": "XLOSVHXELAAXCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O5/c1-20-15-7-10(8-16(21-2)17(15)19)14-9-12(18)11-5-3-4-6-13(11)22-14/h3-8,14,19H,9H2,1-2H3", "smiles": "COc1cc(cc(OC)c1O)C2CC(=O)c3ccccc3O2"}, {"compound_id": 3437630, "pref_name": "4-(6-OXO-3-(4'-CHLOROPHENYL)-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)-N-(BENZYLCARBAMOTHIOYL)BENZENESULFONAMIDE", "inchikey": "NTVXMYMKPXWOPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21ClN4O3S2/c25-19-8-6-18(7-9-19)22-14-15-23(30)29(27-22)20-10-12-21(13-11-20)34(31,32)28-24(33)26-16-17-4-2-1-3-5-17/h1-13H,14-16H2,(H2,26,28,33)", "smiles": "Clc1ccc(cc1)C2=NN(C(=O)CC2)c3ccc(cc3)S(=O)(=O)NC(=S)NCc4ccccc4"}, {"compound_id": 3194825, "pref_name": "6-AMINO-2,3-DIHYDRO-2-METHYL-1,3-DIOXO-1H-BENZ(DE)ISOQUINOLINE-5-SULPHONIC ACID", "inchikey": "TWYFYMSPRMAKNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O5S/c1-15-12(16)7-4-2-3-6-10(7)8(13(15)17)5-9(11(6)14)21(18,19)20/h2-5H,14H2,1H3,(H,18,19,20)", "smiles": "Cn1c(=O)c2cc(c(N)c3cccc(c1=O)c23)S(=O)(=O)O"}, {"compound_id": 3259907, "pref_name": "5-ISOPROPYL-2-DEOXYURIDINE", "inchikey": "PHUUXVYXSRZACJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O5/c1-6(2)7-4-14(12(18)13-11(7)17)10-3-8(16)9(5-15)19-10/h4,6,8-10,15-16H,3,5H2,1-2H3,(H,13,17,18)", "smiles": "CC(C)C1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O"}, {"compound_id": 3228470, "pref_name": "1-NAPHTHYL BENZOATE", "inchikey": "KZWCTFLBFSWYHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O2/c18-17(14-8-2-1-3-9-14)19-16-12-6-10-13-7-4-5-11-15(13)16/h1-12H", "smiles": "O=C(Oc1cccc2ccccc12)c1ccccc1"}, {"compound_id": 3238484, "pref_name": "POLY(ANILINE-CO-HEPTANAL)", "inchikey": "RCLNJBOMKAYJLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O.C6H7N/c1-2-3-4-5-6-7-8;7-6-4-2-1-3-5-6/h7H,2-6H2,1H3;1-5H,7H2", "smiles": "NC1=CC=CC=C1.CCCCCCC=O"}, {"compound_id": 3261845, "pref_name": "TETRASODIUM N-(3-CARBOXYLATO-1-OXO-2-SULPHONATOPROPYL)-N-OCTADECYL-L-ASPARTATE", "inchikey": "NFMQQRDRBWZBOH-UHFFFAOYSA-J", "inchi": "InChI=1/C26H47NO10S.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(26(33)34)19-23(28)29)25(32)22(20-24(30)31)38(35,36)37;;;;/h21-22H,2-20H2,1H3,(H,28,29)(H,30,31)(H,33,34)(H,35,36,37);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCCCCCCCCN([C@@H](CC(=O)[O-])C(=O)[O-])C(=O)C(CC(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3448609, "pref_name": "THAXTOMIN A O-ISOMER", "inchikey": "XNRUYCJWMXPFHD-HTAPYJJXSA-N", "inchi": "InChI=1S/C22H22N4O6/c1-24-17(10-14-12-23-15-7-5-8-16(19(14)15)26(31)32)20(28)25(2)22(30,21(24)29)11-13-6-3-4-9-18(13)27/h3-9,12,17,23,27,30H,10-11H2,1-2H3/t17-,22+/m0/s1", "smiles": "CN1[C@@H](Cc2c[nH]c3cccc(c23)[N+](=O)[O-])C(=O)N(C)[C@@](O)(Cc4ccccc4O)C1=O"}, {"compound_id": 3427994, "pref_name": "(2R,3R,4S,5R)-2-(4-CHLORO-5-METHYL-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYL-TETRAHYDRO-FURAN-3,4-DIOL ", "inchikey": "YAUWOWGTLIYWRN-WOUKDFQISA-N", "inchi": "InChI=1S/C12H14ClN3O3/c1-5-3-16(11-7(5)10(13)14-4-15-11)12-9(18)8(17)6(2)19-12/h3-4,6,8-9,12,17-18H,1-2H3/t6-,8-,9-,12-/m1/s1", "smiles": "C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C)c3c(Cl)ncnc23"}, {"compound_id": 3237737, "pref_name": "1,1'-BI-1H-IMIDAZOLE, 2,2'-BIS(2-CHLOROPHENYL)-4,4',5,5'-TETRAKIS(3-METHOXYPHENYL)-", "inchikey": "BMHQBXUGLBYQIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H36Cl2N4O4/c1-53-33-17-9-13-29(25-33)41-43(31-15-11-19-35(27-31)55-3)51(45(49-41)37-21-5-7-23-39(37)47)52-44(32-16-12-20-36(28-32)56-4)42(30-14-10-18-34(26-30)54-2)50-46(52)38-22-6-8-24-40(38)48/h5-28H,1-4H3", "smiles": "COc1cc(ccc1)c1c(n(n2c(nc(c2c2cccc(OC)c2)c2cccc(OC)c2)c2c(Cl)cccc2)c(n1)c1ccccc1Cl)c1cccc(OC)c1"}, {"compound_id": 3431583, "pref_name": "BOSCALID", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)", "smiles": "Clc1ccc(cc1)c2ccccc2NC(=O)c3cccnc3Cl"}, {"compound_id": 3236590, "pref_name": "2-PHENYLPENT-4-ENOIC ACID", "inchikey": "IQZLXJUYCRPXRG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O2/c1-2-6-10(11(12)13)9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2,(H,12,13)", "smiles": "O=C(O)C(C=1C=CC=CC1)CC=C"}, {"compound_id": 3246565, "pref_name": "SODIUM GLUCOHEPTONATE", "inchikey": "FMYOMWCQJXWGEN-LEHRSQHZSA-M", "inchi": "InChI=1/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1", "smiles": "[Na+].OCC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]"}, {"compound_id": 3209846, "pref_name": "2-CHLOROPROPIONITRILE", "inchikey": "JNAYPRPPXRWGQO-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4ClN/c1-3(4)2-5/h3H,1H3", "smiles": "N#CC(Cl)C"}, {"compound_id": 3201056, "pref_name": "3-METHYL-2,4-HEXANEDIONE", "inchikey": "CAVUEALRYKNYRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h5H,4H2,1-3H3", "smiles": "CCC(=O)C(C)C(C)=O"}, {"compound_id": 2123154, "pref_name": "BENDAMUSTINE", "inchikey": "YTKUWDBFDASYHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)", "smiles": "Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21"}, {"compound_id": 3451854, "pref_name": "2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)-N-(2-FLUOROPHENYL)ACETAMIDE", "inchikey": "CSOZJVAXMHRSMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17FN4O3S/c1-12-19-18(13-7-3-6-10-16(13)28(26,27)23(19)2)22-24(12)11-17(25)21-15-9-5-4-8-14(15)20/h3-10H,11H2,1-2H3,(H,21,25)", "smiles": "CN1c2c(C)n(CC(=O)Nc3ccccc3F)nc2c4ccccc4S1(=O)=O"}, {"compound_id": 3444066, "pref_name": "2-CHLORO-3-(CYCLOHEXYLAMINO)METHYLQUINOLINE", "inchikey": "ONNACVITXBJBSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2/c17-16-13(11-18-14-7-2-1-3-8-14)10-12-6-4-5-9-15(12)19-16/h4-6,9-10,14,18H,1-3,7-8,11H2", "smiles": "Clc1nc2ccccc2cc1CNC3CCCCC3"}, {"compound_id": 3239129, "pref_name": "MALLEIC ACID, DIALLYL ESTER", "inchikey": "ZPOLOEWJWXZUSP-WAYWQWQTSA-N", "smiles": "C=CCOC(=O)C=CC(=O)OCC=C"}, {"compound_id": 3237147, "pref_name": "5H-PERFLUOROPENTANAL", "inchikey": "BQFRALWVZATVGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2F8O/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h1-2H", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)C=O"}, {"compound_id": 3445525, "pref_name": "2-(4-BROMOPHENYL)-N-(2-(4-ETHYLPHENYL)BENZO[D]OXAZOL-5-YL)ACETAMIDE", "inchikey": "RDXUQKWELWFAQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19BrN2O2/c1-2-15-3-7-17(8-4-15)23-26-20-14-19(11-12-21(20)28-23)25-22(27)13-16-5-9-18(24)10-6-16/h3-12,14H,2,13H2,1H3,(H,25,27)", "smiles": "CCc1ccc(cc1)c2oc3ccc(NC(=O)Cc4ccc(Br)cc4)cc3n2"}, {"compound_id": 3225817, "pref_name": "2-PINANOL", "inchikey": "YYWZKGZIIKPPJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3", "smiles": "CC1(C)C2CCC(C)(O)C1C2"}, {"compound_id": 3253312, "pref_name": "2,2'-(THIOBIS(METHYLENE))BIS-1H-BENZIMIDAZOLE", "inchikey": "PLROPLMRAPJFHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4S/c1-2-6-12-11(5-1)17-15(18-12)9-21-10-16-19-13-7-3-4-8-14(13)20-16/h1-8H,9-10H2,(H,17,18)(H,19,20)", "smiles": "C(SCc1nc2c([nH]1)cccc2)c1nc2ccccc2[nH]1"}, {"compound_id": 3429618, "pref_name": "(2R,3R,4S,5R)-2-(6-(3-METHYL-BENZYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "WBJVJFOITZTVRG-SCFUHWHPSA-N", "inchi": "InChI=1S/C18H21N5O4/c1-10-3-2-4-11(5-10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1", "smiles": "Cc1cccc(CNc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c1"}, {"compound_id": 3428675, "pref_name": "1-(2-PYRIDIN-2-YL-ETHYL)-3-THIAZOL-2-YL-THIOUREA ", "inchikey": "XNZLMIJCCHZKKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4S2/c16-10(15-11-14-7-8-17-11)13-6-4-9-3-1-2-5-12-9/h1-3,5,7-8H,4,6H2,(H2,13,14,15,16)", "smiles": "S=C(NCCc1ccccn1)Nc2nccs2"}, {"compound_id": 3448121, "pref_name": "3-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(NITROMETHYLENE)OXAZOLIDINE", "inchikey": "NFDKRBPELLGDPF-YFHOEESVSA-N", "inchi": "InChI=1S/C10H10ClN3O3/c11-9-2-1-8(5-12-9)6-13-3-4-17-10(13)7-14(15)16/h1-2,5,7H,3-4,6H2/b10-7-", "smiles": "[O-][N+](=O)\\C=C\\1/OCCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3235034, "pref_name": "PROFLURALIN", "inchikey": "ITVQAKZNYJEWKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3", "smiles": "CCCN(CC1CC1)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 3221919, "pref_name": "METHYL 1H-INDOLE-2-CARBOXYLATE", "inchikey": "NQPIEWBAWBFGOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h2-6,11H,1H3", "smiles": "COC(=O)c1cc2c([nH]1)cccc2"}, {"compound_id": 3441119, "pref_name": "9,10,12-TRIMETHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]-TRIDECA-2,4,6-TRIEN-11-YLIDENE CYANAMIDE", "inchikey": "SNAVKYUFJFRBMV-SSZFMOIBSA-N", "inchi": "InChI=1S/C14H16N4O/c1-14-8-11(10-6-4-5-7-12(10)19-14)17(2)13(16-9-15)18(14)3/h4-7,11H,8H2,1-3H3/b16-13-", "smiles": "CN1C2CC(C)(Oc3ccccc23)N(C)/C/1=N\\C#N"}, {"compound_id": 3246481, "pref_name": "6-[4-[(1-ETHYLPYRROLIDIN-2-YL)METHYLCARBAMOYL]-2-ETHYLSULFONYL-5-METHOXYANILINO]-4,5-DIHYDROXY-3-OXOOXANE-2-CARBOXYLIC ACID  (AMISULPRIDE-MET 30 -543)", "inchikey": "AHJFLAJHZUVWBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33N3O10S/c1-4-26-8-6-7-12(26)11-24-21(30)13-9-16(37(33,34)5-2)14(10-15(13)35-3)25-22-19(29)17(27)18(28)20(36-22)23(31)32/h9-10,12,17,19-20,22,25,27,29H,4-8,11H2,1-3H3,(H,24,30)(H,31,32)", "smiles": "S(=O)(c1c(NC3OC(C(O)=O)C(C(C3O)O)=O)cc(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3233313, "pref_name": "BIS(CHLOROMETHYLDIMETHYLSILANYL)AMINE", "inchikey": "SXSNZRHGAMVNJE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H17Cl2NSi2/c1-10(2,5-7)9-11(3,4)6-8/h9H,5-6H2,1-4H3", "smiles": "ClC[Si](N[Si](C)(C)CCl)(C)C"}, {"compound_id": 3217430, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(3-CHLOROPHENYL)AZO]-3-HYDROXY-N-(2-METHYLPHENYL)-", "inchikey": "ZAYYISZICSFJBO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H18ClN3O2/c1-15-7-2-5-12-21(15)26-24(30)20-13-16-8-3-4-11-19(16)22(23(20)29)28-27-18-10-6-9-17(25)14-18/h2-14,29H,1H3,(H,26,30)", "smiles": "O=C(NC=1C=CC=CC1C)C2=CC=3C=CC=CC3C(N=NC=4C=CC=C(Cl)C4)=C2O"}, {"compound_id": 3432192, "pref_name": "5-PHENYL-1,3,4-THIADIAZOL-2-AMINE ", "inchikey": "UHZHEOAEJRHUBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)", "smiles": "Nc1nnc(s1)c2ccccc2"}, {"compound_id": 3259832, "pref_name": "N,N-DIMETHYL-4-PHENYLPIPERIDINE-4-CARBOXAMIDE MONOHYDROCHLORIDE", "inchikey": "ROKCJJLJVBHNEV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20N2O.ClH/c1-16(2)13(17)14(8-10-15-11-9-14)12-6-4-3-5-7-12;/h3-7,15H,8-11H2,1-2H3;1H", "smiles": "Cl.O=C(N(C)C)C1(C=2C=CC=CC2)CCNCC1"}, {"compound_id": 3228804, "pref_name": "METHYL 3-A,12-A-DIHYDROXY-5-\u00df-CHOLAN-24-OATE", "inchikey": "ZHUOOEGSSFNTNP-UHFFFAOYSA-N", "inchi": "InChI=1/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3", "smiles": "O=C(OC)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C"}, {"compound_id": 3459584, "pref_name": "1-{[(2,6-DICHLOROPHENYL)-3-(3-CHLOROPHENYL)]METHYLENE}-1,3-DIHYDRO-INDOL-2-ONE", "inchikey": "KTLYEUMAYKMFOE-VBKFSLOCSA-N", "inchi": "InChI=1S/C21H12Cl3NO/c22-14-6-3-5-13(11-14)12-16-15-7-1-2-10-19(15)25(21(16)26)20-17(23)8-4-9-18(20)24/h1-12H/b16-12-", "smiles": "Clc1cccc(\\C=C\\2/C(=O)N(c3ccccc23)c4c(Cl)cccc4Cl)c1"}, {"compound_id": 3432207, "pref_name": "2-(3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)-N-P-TOLYLACETAMIDE ", "inchikey": "DKRHFPJKCKKASY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O2/c1-12-7-9-14(10-8-12)20-17(22)11-21-16-6-4-3-5-15(16)19-13(2)18(21)23/h3-10H,11H2,1-2H3,(H,20,22)", "smiles": "CC1=Nc2ccccc2N(CC(=O)Nc3ccc(C)cc3)C1=O"}, {"compound_id": 3205013, "pref_name": "9-METHYL-9-AZABICYCLO[3.3.1]NONAN-3-ONE", "inchikey": "RHWSKVCZXBAWLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3", "smiles": "O=C1CC2N(C)C(C1)CCC2"}, {"compound_id": 3247011, "pref_name": "BENZALDEHYDE, OXIME", "inchikey": "VTWKXBJHBHYJBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c9-8-6-7-4-2-1-3-5-7/h1-6,9H/b8-6+", "smiles": "O/N=C/c1ccccc1"}, {"compound_id": 3257079, "pref_name": "BUTANEDIOIC ACID, COMPD. WITH 1,1',1''-NITRILOTRIS[2-PROPANOL]", "inchikey": "YDJWUBFEEWAIOR-UHFFFAOYSA-N", "inchi": "InChI=1S/2C9H21NO3.C4H6O4/c2*1-7(11)4-10(5-8(2)12)6-9(3)13;5-3(6)1-2-4(7)8/h2*7-9,11-13H,4-6H2,1-3H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "CC(CN(CC(C)O)CC(C)O)O.CC(CN(CC(C)O)CC(C)O)O.C(CC(=O)O)C(=O)O"}, {"compound_id": 3240901, "pref_name": "STA-6C", "inchikey": "MSXMPQQFLXAOLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O5S/c1-12-7-8-13(5-3-2-4-6-17(18)19)15-10-9-14(11-16(12)15)23(20,21)22/h9-13H,2-8H2,1H3,(H,18,19)(H,20,21,22)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCC(=O)O)C"}, {"compound_id": 3448727, "pref_name": "3-(1,2-DITHIOLAN-4-YL)-N,N-DIMETHYLPROPAN-1-AMINE OXALATE", "inchikey": "JJOXVCRFEIBHNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NS2.C2H2O4/c1-9(2)5-3-4-8-6-10-11-7-8;3-1(4)2(5)6/h8H,3-7H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CCCC1CSSC1.OC(=O)C(=O)O"}, {"compound_id": 3199973, "pref_name": "5-ETHYLIDENE-3-HYDROXY-4-METHYLFURAN-2(5H)-ONE", "inchikey": "IPTJXHCVSMNBMI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8O3/c1-3-5-4(2)6(8)7(9)10-5/h3,8H,1-2H3", "smiles": "O=C1OC(=CC)C(=C1O)C"}, {"compound_id": 3198344, "pref_name": "2,2'-(1-METHYLTRIMETHYLENEDIOXY)BIS(4-METHYL-1,3,2-DIOXABORINANE)", "inchikey": "RCIYLEACODIIKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24B2O6/c1-10-4-7-15-13(18-10)16-8-5-11(2)19-14-17-9-6-12(3)20-14/h10-12H,4-9H2,1-3H3", "smiles": "CC(CCOB1OCCC(C)O1)OB1OCCC(C)O1"}, {"compound_id": 3229556, "pref_name": "DI-TERT-HEXYL DISULPHIDE", "inchikey": "LFRBEBAWOFBWRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26S2/c1-7-9-11(3,4)13-14-12(5,6)10-8-2/h7-10H2,1-6H3", "smiles": "CCCC(C)(C)SSC(C)(C)CCC"}, {"compound_id": 3212268, "pref_name": "AMIFOSTINE MONOHYDRATE", "inchikey": "CWHOHHKTRJUFTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H15N2O3PS.H2O/c6-2-1-3-7-4-5-12-11(8,9)10;/h7H,1-6H2,(H2,8,9,10);1H2", "smiles": "O.NCCCNCCSP(O)(O)=O"}, {"compound_id": 3206626, "pref_name": "4-MORPHOLINOBENZOPHENONE", "inchikey": "CGCQHMFVCNWSOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO2/c19-17(14-4-2-1-3-5-14)15-6-8-16(9-7-15)18-10-12-20-13-11-18/h1-9H,10-13H2", "smiles": "O=C(c1ccccc1)c1ccc(cc1)N1CCOCC1"}, {"compound_id": 3221833, "pref_name": "O-CHLOROPHENYLACETIC ACID", "inchikey": "IUJAAIZKRJJZGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)Cc1c(Cl)cccc1"}, {"compound_id": 3195081, "pref_name": "DIPHENYLUNDECANE", "inchikey": "HUMMQDLHLVLHCE-UHFFFAOYSA-N", "inchi": "InChI=1/C23H32/c1-2-3-4-5-6-7-8-15-20-23(21-16-11-9-12-17-21)22-18-13-10-14-19-22/h9-14,16-19,23H,2-8,15,20H2,1H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2)CCCCCCCCCC"}, {"compound_id": 3205234, "pref_name": "3-CHLOROPHTHALIC ACID", "inchikey": "BKFXSOCDAQACQM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5ClO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)", "smiles": "O=C(O)C=1C=CC=C(Cl)C1C(=O)O"}, {"compound_id": 2324785, "pref_name": "DIACETYLMORPHINE", "inchikey": "GVGLGOZIDCSQPN-PVHGPHFFSA-N", "inchi": "InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1", "smiles": "CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341"}, {"compound_id": 3196965, "pref_name": "2,4-DICHLORO-6-BENZYLPHENOL", "inchikey": "MJTIYXIISJNFMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2O/c14-11-7-10(13(16)12(15)8-11)6-9-4-2-1-3-5-9/h1-5,7-8,16H,6H2", "smiles": "Oc1c(Cc2ccccc2)cc(Cl)cc1Cl"}, {"compound_id": 3251973, "pref_name": "2,4-DIMETHYL BENZALDEHYDE", "inchikey": "GISVICWQYMUPJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3", "smiles": "CC1=CC(=C(C=C1)C=O)C"}, {"compound_id": 3238168, "pref_name": "7,18-DIOXABICYCLO[15.1.0]OCTADECAN-8-ONE", "inchikey": "FOHBCHGUDYIMHM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O3/c17-16-12-8-4-2-1-3-6-10-14-15(19-14)11-7-5-9-13-18-16/h14-15H,1-13H2", "smiles": "O=C1OCCCCCC2OC2CCCCCCCC1"}, {"compound_id": 3260571, "pref_name": "4-ETHOXY-3-(4-PYRIDYL)-3-BUTEN-2-ONE", "inchikey": "IATKKGJZTHMRBF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO2/c1-3-14-8-11(9(2)13)10-4-6-12-7-5-10/h4-8H,3H2,1-2H3", "smiles": "O=C(C(=COCC)C=1C=CN=CC1)C"}, {"compound_id": 3200879, "pref_name": "(-)-THALIDOMIDE", "inchikey": "UEJJHQNACJXSKW-VIFPVBQESA-N", "inchi": "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1", "smiles": "O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1"}, {"compound_id": 3195442, "pref_name": "(S)-A-AMINO-N-2-NAPHTHYL-1H-INDOLE-3-PROPIONAMIDE", "inchikey": "FVGGFBMEWGARAX-UHFFFAOYSA-N", "inchi": "InChI=1/C21H19N3O/c22-19(12-16-13-23-20-8-4-3-7-18(16)20)21(25)24-17-10-9-14-5-1-2-6-15(14)11-17/h1-11,13,19,23H,12,22H2,(H,24,25)", "smiles": "O=C(NC=1C=CC=2C=CC=CC2C1)C(N)CC3=CNC=4C=CC=CC43"}, {"compound_id": 3193323, "pref_name": "DIPHENYL N-CYANOCARBONIMIDATE", "inchikey": "SLIKWVTWIGHFJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O2/c15-11-16-14(17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10H", "smiles": "N#CN=C(Oc1ccccc1)Oc2ccccc2"}, {"compound_id": 2125770, "pref_name": "AMINOPTERIN", "inchikey": "TVZGACDUOSZQKY-LBPRGKRZSA-N", "inchi": "InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1", "smiles": "Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1"}, {"compound_id": 3260177, "pref_name": "2-ETHOXY-2-OXOETHYL SALICYLATE", "inchikey": "OOIBKTATDVJAFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O5/c1-2-15-10(13)7-16-11(14)8-5-3-4-6-9(8)12/h3-6,12H,2,7H2,1H3", "smiles": "CCOC(=O)COC(=O)c1c(O)cccc1"}, {"compound_id": 2126577, "pref_name": "EMIXUSTAT", "inchikey": "WJIGGYYSZBWCGC-MRXNPFEDSA-N", "inchi": "InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1", "smiles": "NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1"}, {"compound_id": 3427594, "pref_name": "(+)-ALPHA-TOCOPHERYL SUCCINATE", "inchikey": "IELOKBJPULMYRW-NJQVLOCASA-N", "inchi": "InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)CCC(=O)O)c(C)c(C)c2O1"}, {"compound_id": 3238063, "pref_name": "DISODIUM 5-[[4-[[[4-[[6-[(4-AMINOBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]SALICYLATE", "inchikey": "ILDOEHXARNMTNN-UHFFFAOYSA-L", "inchi": "InChI=1/C37H27N7O9S.2Na/c38-23-5-1-20(2-6-23)36(48)40-27-13-15-29-22(17-27)18-32(54(51,52)53)33(34(29)46)44-42-26-11-9-24(10-12-26)39-35(47)21-3-7-25(8-4-21)41-43-28-14-16-31(45)30(19-28)37(49)50;;/h1-19,45-46H,38H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52,53);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)C(=O)NC3=CC=C(N=NC=4C(O)=C5C=CC(=CC5=CC4S(=O)(=O)[O-])NC(=O)C6=CC=C(N)C=C6)C=C3)=CC=C1O"}, {"compound_id": 3208717, "pref_name": "CYCLOHEXYL ISOCYANIDE", "inchikey": "XYZMOVWWVXBHDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3", "smiles": "[C-]#[N+]C1CCCCC1"}, {"compound_id": 3218596, "pref_name": "TOLPRONINE", "inchikey": "SHAMZCLZESSQBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO2/c1-13-7-3-4-8-15(13)18-12-14(17)11-16-9-5-2-6-10-16/h2-5,7-8,14,17H,6,9-12H2,1H3", "smiles": "Cc1ccccc1OCC(O)CN2CCC=CC2"}, {"compound_id": 3202154, "pref_name": "5-CHLORO-2-(2,4-DICHLOROPHENOXY)ANILINE", "inchikey": "SOOLDKUMSVNBIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl3NO/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H,16H2", "smiles": "Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3240173, "pref_name": "LIDOCAINE HYDROCHLORIDE MONOHYDRATE", "inchikey": "YECIFGHRMFEPJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O.ClH.H2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H;1H2", "smiles": "O.Cl.CCN(CC)CC(=O)NC1=C(C)C=CC=C1C"}, {"compound_id": 3250899, "pref_name": "1,2,3,7,8,9-HXBDD (HEXADIOXIN)", "inchikey": "BQLIEPWVZAEMQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H", "smiles": "Brc1cc2Oc3cc(Br)c(Br)c(Br)c3Oc2c(Br)c1Br"}, {"compound_id": 3256210, "pref_name": "DICHLOROPHENARSINE", "inchikey": "GCFPPDBNEBHYGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6AsCl2NO/c8-7(9)4-1-2-6(11)5(10)3-4/h1-3,11H,10H2", "smiles": "Nc1cc(ccc1O)[As](Cl)Cl"}, {"compound_id": 3449438, "pref_name": "2-(4-(4-NITROPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "BUGJJYHVKQGOSI-GZTJUZNOSA-N", "inchi": "InChI=1S/C16H16N2O5/c1-2-22-17-11-12-21-14-7-9-16(10-8-14)23-15-5-3-13(4-6-15)18(19)20/h3-11H,2,12H2,1H3/b17-11+", "smiles": "CCO\\N=C\\COc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3435046, "pref_name": "N-(1-(2-(TETRAHYDRO-2H-PYRAN-2-YL)ETHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "UUQCBIAVKPSRBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N4O3/c15-14(16)12-10-11-5-7-13(10)6-4-9-3-1-2-8-17-9/h9H,1-8H2,(H,11,12)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1CCC2CCCCO2"}, {"compound_id": 3250690, "pref_name": "SODIUM [2S-[2A,5A,6\u00df(S*)]]-6-(2,2-DIMETHYL-5-OXO-4-PHENYLIMIDAZOLIDIN-1-YL)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE", "inchikey": "JGCRRHYEUGXAOJ-UHFFFAOYSA-M", "inchi": "InChI=1/C19H23N3O4S.Na/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1", "smiles": "CC1(C)SC2C(N3C(=O)C(NC3(C)C)c4ccccc4)C(=O)N2C1C(=O)O[Na]"}, {"compound_id": 3459886, "pref_name": "4-(4-BROMOPHENYL)-5-(2-CHLOROPHENYL)-2-(PIPERIDIN-1-YLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "RAOZUYQAOPMAFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20BrClN4S/c21-15-8-10-16(11-9-15)26-19(17-6-2-3-7-18(17)22)23-25(20(26)27)14-24-12-4-1-5-13-24/h2-3,6-11H,1,4-5,12-14H2", "smiles": "Clc1ccccc1C2=NN(CN3CCCCC3)C(=S)N2c4ccc(Br)cc4"}, {"compound_id": 3432243, "pref_name": "N-(2-(2,6-DIMETHYLPHENYLAMINO)-2-OXOETHYL)BENZAMIDE ", "inchikey": "AETFDUHEEBYHCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-12-7-6-8-13(2)16(12)19-15(20)11-18-17(21)14-9-4-3-5-10-14/h3-10H,11H2,1-2H3,(H,18,21)(H,19,20)", "smiles": "Cc1cccc(C)c1NC(=O)CNC(=O)c2ccccc2"}, {"compound_id": 3218885, "pref_name": "3-PYRIDINECARBONITRILE, 4-METHYL-2,6-BIS[[3-(2-PHENOXYETHOXY)PROPYL]AMINO]-5-[[4-(PHENYLAZO)PHENYL]AZO]-", "inchikey": "PMWAPTJFFJZQJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H44N8O4/c1-32-38(31-42)40(43-23-11-25-50-27-29-52-36-15-7-3-8-16-36)45-41(44-24-12-26-51-28-30-53-37-17-9-4-10-18-37)39(32)49-48-35-21-19-34(20-22-35)47-46-33-13-5-2-6-14-33/h2-10,13-22H,11-12,23-30H2,1H3,(H2,43,44,45)/b47-46+,49-48+", "smiles": "Cc1c(C#N)c(NCCCOCCOc2ccccc2)nc(NCCCOCCOc2ccccc2)c1N=Nc1ccc(cc1)N=Nc1ccccc1"}, {"compound_id": 3437032, "pref_name": "1-[PHENYL(PYRIDIN-2-YLAMINO)METHYL]PYRROLIDINE-2,5-DIONE", "inchikey": "RKFGNRKIXUCTJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O2/c20-14-9-10-15(21)19(14)16(12-6-2-1-3-7-12)18-13-8-4-5-11-17-13/h1-8,11,16H,9-10H2,(H,17,18)", "smiles": "O=C1CCC(=O)N1C(Nc2ccccn2)c3ccccc3"}, {"compound_id": 3199986, "pref_name": "(PERFLUOROBUTYRYL)-2-THENOYLMETHANE", "inchikey": "QHOQGOZSTQAYRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-3H,4H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)C1=CC=CS1"}, {"compound_id": 2126606, "pref_name": "EPALRESTAT", "inchikey": "CHNUOJQWGUIOLD-NFZZJPOKSA-N", "inchi": "InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-", "smiles": "CC(/C=C1\\SC(=S)N(CC(=O)O)C1=O)=C\\c1ccccc1"}, {"compound_id": 3432697, "pref_name": "METHYL-2-[2-(2-METHYL-3-(2-METHYLPHENYL)-4(3H)-QUINAZOLIN-8-YLOXY)ACETYL]HYDRAZINECARBODITHIOATE ", "inchikey": "XHYDKYMAXBPMGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O3S2/c1-12-7-4-5-9-15(12)24-13(2)21-18-14(19(24)26)8-6-10-16(18)27-11-17(25)22-23-20(28)29-3/h4-10H,11H2,1-3H3,(H,22,25)(H,23,28)", "smiles": "CSC(=S)NNC(=O)COc1cccc2C(=O)N(C(=Nc12)C)c3ccccc3C"}, {"compound_id": 3193135, "pref_name": "ACETIC ACID, HYDROXY-, 2-AMINOETHYL ESTER", "inchikey": "FPWNJWWLQAXJAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO3/c5-1-2-8-4(7)3-6/h6H,1-3,5H2", "smiles": "NCCOC(=O)CO"}, {"compound_id": 3432057, "pref_name": "2-METHYLAMINOBENZOIC ACID METHYL ESTER", "inchikey": "GVOWHGSUZUUUDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3", "smiles": "CNc1ccccc1C(=O)OC"}, {"compound_id": 3194658, "pref_name": "[MDHB7]MC-LR", "inchikey": "ZKRLHZKOFKCNKD-BNILPYKLSA-N", "inchi": "InChI=1S/C50H76N10O12/c1-11-38-47(67)54-32(8)44(64)58-37(24-27(2)3)46(66)59-41(49(70)71)31(7)43(63)56-35(18-15-23-53-50(51)52)45(65)55-34(30(6)42(62)57-36(48(68)69)21-22-40(61)60(38)9)20-19-28(4)25-29(5)39(72-10)26-33-16-13-12-14-17-33/h11-14,16-17,19-20,25,27,29-32,34-37,39,41H,15,18,21-24,26H2,1-10H3,(H,54,67)(H,55,65)(H,56,63)(H,57,62)(H,58,64)(H,59,66)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-25+,38-11?/t29-,30-,31-,32+,34-,35-,36+,37-,39-,41+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)C(=CC)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)CC(C)C)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3261153, "pref_name": "1-[[(METHYLTHIO)CARBONYL]OXY]ETHYL 2-METHYLPROPANOATE", "inchikey": "HRMLDMALWZLZAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4S/c1-5(2)7(9)11-6(3)12-8(10)13-4/h5-6H,1-4H3", "smiles": "CSC(=O)OC(C)OC(=O)C(C)C"}, {"compound_id": 3257937, "pref_name": "1-[1-[[(BENZYLOXY)CARBONYL]AMINO]-2,2,2-TRIFLUOROETHYL]-N-(TERT-BUTOXYCARBONYL)-L-HISTIDINE", "inchikey": "MXBLBDHOSUWYDH-MYJWUSKBSA-N", "inchi": "InChI=1/C21H25F3N4O6/c1-20(2,3)34-19(32)26-15(16(29)30)9-14-10-28(12-25-14)17(21(22,23)24)27-18(31)33-11-13-7-5-4-6-8-13/h4-8,10,12,15,17H,9,11H2,1-3H3,(H,26,32)(H,27,31)(H,29,30)", "smiles": "O=C(OCC=1C=CC=CC1)NC(N2C=NC(=C2)CC(NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F"}, {"compound_id": 3238047, "pref_name": "2-OCTYLTHIOPHENE", "inchikey": "GIFWAJGKWIDXMY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20S/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3", "smiles": "S1C=CC=C1CCCCCCCC"}, {"compound_id": 3448663, "pref_name": "S-[2-(1,3-DIOXO-1,3-DIHIDRO-ISOINDOL-2-YL)-ETHYL]-O,O'-DIETHYL PHOSPHORODITHIOATE", "inchikey": "JYIPCLKPALTXLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18NO4PS2/c1-3-18-20(21,19-4-2)22-10-9-15-13(16)11-7-5-6-8-12(11)14(15)17/h5-8H,3-4,9-10H2,1-2H3", "smiles": "CCOP(=S)(OCC)SCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 2321390, "pref_name": "LY-2886721", "inchikey": "NIDRNVHMMDAAIK-YPMLDQLKSA-N", "inchi": "InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1", "smiles": "NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1"}, {"compound_id": 3432643, "pref_name": "FORMETANATE", "inchikey": "RMFNNCGOSPBBAD-MDWZMJQESA-N", "inchi": "InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/b13-8+", "smiles": "CNC(=O)Oc1cccc(c1)\\N=C\\N(C)C"}, {"compound_id": 3221320, "pref_name": "TETRAHYDROFURFURYL METHACRYLATE", "inchikey": "LCXXNKZQVOXMEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O3/c1-7(2)9(10)12-6-8-4-3-5-11-8/h8H,1,3-6H2,2H3", "smiles": "CC(=C)C(=O)OCC1CCCO1"}, {"compound_id": 3238020, "pref_name": "AVILAMYCIN", "inchikey": "XIRGHRXBGGPPKY-OTPQUNEMSA-N", "inchi": "InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56?,57+,58-,59?,60+,61-/m1/s1", "smiles": "COC[C@H]1O[C@@H](OC2OC[C@@H]3O[C@@]4(O[C@H](C)[C@](O)([C@@H]5OCO[C@@H]45)C(C)=O)O[C@H]3[C@H]2OC(=O)C(C)C)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]6O[C@H](C)[C@H](OC)[C@H](O[C@H]7C[C@@]8(C)OC9(C[C@@H](O)[C@H](O[C@H]%10C[C@@H](O)[C@H](OC(=O)c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[C@@H](C)O%10)[C@@H](C)O9)O[C@@H]8[C@@H](C)O7)[C@H]6O"}, {"compound_id": 3233006, "pref_name": "N-[2,2,2-TRICHLORO-1-MORPHOLINOETHYL]FORMAMIDE", "inchikey": "IWWKIOTVAJOMJT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11Cl3N2O2/c8-7(9,10)6(11-5-13)12-1-3-14-4-2-12/h5-6H,1-4H2,(H,11,13)", "smiles": "O=CNC(N1CCOCC1)C(Cl)(Cl)Cl"}, {"compound_id": 3194163, "pref_name": "5-BROMODIHYDRO-5-METHYLURACIL", "inchikey": "JAYJINMXBQPKAF-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7BrN2O2/c1-5(6)2-7-4(10)8-3(5)9/h2H2,1H3,(H2,7,8,9,10)", "smiles": "O=C1NC(=O)C(Br)(C)CN1"}, {"compound_id": 3234878, "pref_name": "TRIETHYLENE GLYCOL MONODODECYL ETHER", "inchikey": "FKMHSNTVILORFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCO"}, {"compound_id": 3230758, "pref_name": "3-AMINOBENZYLAMINE", "inchikey": "ZDBWYUOUYNQZBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2", "smiles": "NCc1cccc(N)c1"}, {"compound_id": 3456211, "pref_name": "2-METHYL-3,5-DINITROPHENYL DIMETHYLCARBAMATE", "inchikey": "KEEJVPINVCKFCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O6/c1-6-8(13(17)18)4-7(12(15)16)5-9(6)19-10(14)11(2)3/h4-5H,1-3H3", "smiles": "CN(C)C(=O)Oc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3241807, "pref_name": "BROMOMETHYL PHENYL SULFONE", "inchikey": "IKGBPSZWCRRUQS-DTAAKRQUSA-N", "inchi": "InChI=1S/C22H29FO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3/t12-,16-,17-,18-,19-,20-,21-,22-/m0/s1", "smiles": "O=C(C)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(C(=C/C(=O)C=C1)CC[C@H]4[C@@H]2C[C@@H]3C)C)C"}, {"compound_id": 3438201, "pref_name": "4-(3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-1-PHENYL-3-(THIOPHEN-2-YL)-1H-PYRAZOLE", "inchikey": "FUOYIHRFCGVERT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN4S/c23-16-10-8-15(9-11-16)19-13-20(25-24-19)18-14-27(17-5-2-1-3-6-17)26-22(18)21-7-4-12-28-21/h1-12,14,20,25H,13H2", "smiles": "Clc1ccc(cc1)C2=NNC(C2)c3cn(nc3c4cccs4)c5ccccc5"}, {"compound_id": 3251352, "pref_name": "DISODIUM 3-[(2,4-DIAMINOPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "PUJGGDQPFNWFFB-UHFFFAOYSA-L", "inchi": "InChI=1/C16H14N4O7S2.2Na/c17-9-1-2-13(12(18)5-9)19-20-14-7-11-8(4-16(14)29(25,26)27)3-10(6-15(11)21)28(22,23)24;;/h1-7,21H,17-18H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(O)=C2C=C(N=NC3=CC=C(N)C=C3N)C(=CC2=C1)S(=O)(=O)[O-]"}, {"compound_id": 2138091, "pref_name": "SALICYLIC ACID", "inchikey": "YGSDEFSMJLZEOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)", "smiles": "O=C(O)c1ccccc1O"}, {"compound_id": 3460921, "pref_name": "PARAHERQUAMIDE A", "inchikey": "UVZZDDLIOJPDKX-ZFXPIMNVSA-N", "inchi": "InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25-,26-,27-,28+/m1/s1", "smiles": "CN1C(=O)[C@]23C[C@@H]4C(C)(C)[C@@]5(C[C@]14CN2CC[C@@]3(C)O)C(=O)Nc6c7OC=CC(C)(C)Oc7ccc56"}, {"compound_id": 3248250, "pref_name": "PROPANAMIDE, N-[3-[[2-(2-CYANOETHOXY)ETHYL]AMINO]-4-METHOXYPHENYL]-", "inchikey": "CJDQTKFXDAUJHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O3/c1-3-15(19)18-12-5-6-14(20-2)13(11-12)17-8-10-21-9-4-7-16/h5-6,11,17H,3-4,8-10H2,1-2H3,(H,18,19)", "smiles": "CCC(=O)Nc1ccc(OC)c(NCCOCCC#N)c1"}, {"compound_id": 3229975, "pref_name": "2-PROPANONE, 1,1-DIPHENYL-", "inchikey": "DBNWBEGCONIRGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O/c1-12(16)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,1H3", "smiles": "CC(=O)C(c1ccccc1)c1ccccc1"}, {"compound_id": 3256520, "pref_name": "2-CHLORO-1,3,2-DIOXAPHOSPHOLANE 2-OXIDE", "inchikey": "SBMUNILHNJLMBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4ClO3P/c3-7(4)5-1-2-6-7/h1-2H2", "smiles": "ClP1(=O)OCCO1"}, {"compound_id": 2318572, "pref_name": "CEPHAPIRIN", "inchikey": "UQLLWWBDSUHNEB-CZUORRHYSA-N", "inchi": "InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1", "smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1"}, {"compound_id": 3227096, "pref_name": "2-ETHYL-3-METHYLBUTYRALDEHYDE", "inchikey": "SHGPBDQRELYPLO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O/c1-4-7(5-8)6(2)3/h5-7H,4H2,1-3H3", "smiles": "O=CC(CC)C(C)C"}, {"compound_id": 3222952, "pref_name": "METHYL VINYL THIOETHER", "inchikey": "AMBKPYJJYUKNFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6S/c1-3-4-2/h3H,1H2,2H3", "smiles": "CSC=C"}, {"compound_id": 3219395, "pref_name": "1-(CHLOROMETHYL)-4-FLUORO-2-ISOCYANATOBENZENE", "inchikey": "CWTOOULKXVNDCB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5ClFNO/c9-4-6-1-2-7(10)3-8(6)11-5-12/h1-3H,4H2", "smiles": "O=C=NC1=CC(F)=CC=C1CCl"}, {"compound_id": 3453132, "pref_name": "2-BROMO-N-[2-(2-HYDROXYPHENYL)-4-OXO-1,3-THIAZOLIDIN-3-YL]-5-METHOXYBENZAMIDE", "inchikey": "OBPQXTXLZHXTIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrN2O4S/c1-24-10-6-7-13(18)12(8-10)16(23)19-20-15(22)9-25-17(20)11-4-2-3-5-14(11)21/h2-8,17,21H,9H2,1H3,(H,19,23)", "smiles": "COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)c3ccccc3O"}, {"compound_id": 2123342, "pref_name": "CARVEDILOL PHOSPHATE", "inchikey": "XCPXNPBILMXKNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N2O4.H3O4P/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20;1-5(2,3)4/h2-12,17,25-27H,13-16H2,1H3;(H3,1,2,3,4)", "smiles": "COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=P(O)(O)O"}, {"compound_id": 3197095, "pref_name": "1,1'-DITHIODIPROPAN-2-OL", "inchikey": "AHRDMVQGWCOCQL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O2S2/c1-5(7)3-9-10-4-6(2)8/h5-8H,3-4H2,1-2H3", "smiles": "OC(C)CSSCC(O)C"}, {"compound_id": 3261038, "pref_name": "TRIS(4-ISOCYANATOPHENYL) THIOPHOSPHATE", "inchikey": "KGLSETWPYVUTQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12N3O6PS/c25-13-22-16-1-7-19(8-2-16)28-31(32,29-20-9-3-17(4-10-20)23-14-26)30-21-11-5-18(6-12-21)24-15-27/h1-12H", "smiles": "O=C=Nc1ccc(OP(=S)(Oc2ccc(cc2)N=C=O)Oc2ccc(cc2)N=C=O)cc1"}, {"compound_id": 3437124, "pref_name": "3-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(4-CHLOROPHENYL)PROPANAMIDE", "inchikey": "LAGUZNJBSPSSOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN6O2S/c19-12-5-7-13(8-6-12)20-16(26)9-10-28-18-23-22-17(27-18)11-25-15-4-2-1-3-14(15)21-24-25/h1-8H,9-11H2,(H,20,26)", "smiles": "Clc1ccc(NC(=O)CCSc2oc(Cn3nnc4ccccc34)nn2)cc1"}, {"compound_id": 3202049, "pref_name": "FLUDARABINE", "inchikey": "HBUBKKRHXORPQB-FJFJXFQQSA-N", "inchi": "InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1", "smiles": "Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O"}, {"compound_id": 3222539, "pref_name": "1H-INDENE-1,3(2H)-DIONE, 2-[4-(TRIFLUOROMETHYL)P", "inchikey": "DGRHWUCYLVPQJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9F3O2/c17-16(18,19)10-7-5-9(6-8-10)13-14(20)11-3-1-2-4-12(11)15(13)21/h1-8,13H", "smiles": "FC(F)(F)c1ccc(cc1)C2C(=O)c3ccccc3C2=O"}, {"compound_id": 3211377, "pref_name": "CRESOL RED", "inchikey": "OBRMNDMBJQTZHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3", "smiles": "Cc1c(O)ccc(c1)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(O)cc1"}, {"compound_id": 3196067, "pref_name": "2-(TERT-BUTYLAMINO)ETHYL 2-METHYLPROP-2-ENOATE", "inchikey": "BEWCNXNIQCLWHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO2/c1-8(2)9(12)13-7-6-11-10(3,4)5/h11H,1,6-7H2,2-5H3", "smiles": "CC(=C)C(=O)OCCNC(C)(C)C"}, {"compound_id": 3198021, "pref_name": "SODIUM DIISOPROPYLNAPHTHALENESULPHONATE", "inchikey": "RUQIYMSRQQCKIK-UHFFFAOYSA-M", "inchi": "InChI=1/C16H20O3S.Na/c1-10(2)14-9-12-7-5-6-8-13(12)16(20(17,18)19)15(14)11(3)4;/h5-11H,1-4H3,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=2C=CC=CC2C=C(C1C(C)C)C(C)C"}, {"compound_id": 3236969, "pref_name": "((2-CHLOROETHYL)SULPHONYL)BENZENE", "inchikey": "NUJGORANFDSMOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "ClCCS(=O)(=O)c1ccccc1"}, {"compound_id": 3223970, "pref_name": "METHYL 2-OXO-1-PENTYLCYCLOPENTANECARBOXYLATE", "inchikey": "BRMCOKJTFZKQJK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O3/c1-3-4-5-8-12(11(14)15-2)9-6-7-10(12)13/h3-9H2,1-2H3", "smiles": "O=C(OC)C1(C(=O)CCC1)CCCCC"}, {"compound_id": 3442319, "pref_name": "12-(3-CHLORO-PHENYL)-8,9,10,12-TETRAHYDRO-BENZO[A]XANTHENE-11-THIONE", "inchikey": "HELXNPZFIJQRMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17ClOS/c24-16-7-3-6-15(13-16)21-22-17-8-2-1-5-14(17)11-12-19(22)25-18-9-4-10-20(26)23(18)21/h1-3,5-8,11-13,21H,4,9-10H2", "smiles": "Clc1cccc(c1)C2C3=C(CCCC3=S)Oc4ccc5ccccc5c24"}, {"compound_id": 3244820, "pref_name": "4-METHYL-3-NITROBENZYL ALCOHOL", "inchikey": "URCWIFSXDARYLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-4,10H,5H2,1H3", "smiles": "Cc1c(cc(CO)cc1)[N+](=O)[O-]"}, {"compound_id": 3218757, "pref_name": "PYRIDINIUM, 1-METHYL-4-[(METHYLPHENYLHYDRAZONO)METHYL]-, METHYL SULFATE", "inchikey": "LLLILZLFKGJCCV-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H16N3/c1-16-10-8-13(9-11-16)12-15-17(2)14-6-4-3-5-7-14/h3-12H,1-2H3/q+1", "smiles": "COS(=O)(=O)[O-].CN(N=Cc1cc[n+](C)cc1)c1ccccc1"}, {"compound_id": 3197632, "pref_name": "2-HYDROXY-3-[3-(TRIMETHOXYSILYL)PROPOXY]PROPYL ACRYLATE", "inchikey": "HWOMYGSRBXHQLT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O7Si/c1-5-12(14)19-10-11(13)9-18-7-6-8-20(15-2,16-3)17-4/h5,11,13H,1,6-10H2,2-4H3", "smiles": "O=C(OCC(O)COCCC[Si](OC)(OC)OC)C=C"}, {"compound_id": 3254400, "pref_name": "N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-[ETHYL(3-PHENYLPROPYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "QTOMAVNNZJSYOV-UHFFFAOYSA-N", "inchi": "InChI=1/C25H25BrN6O5/c1-3-30(13-7-10-18-8-5-4-6-9-18)19-11-12-22(23(15-19)27-17(2)33)28-29-25-21(26)14-20(31(34)35)16-24(25)32(36)37/h4-6,8-9,11-12,14-16H,3,7,10,13H2,1-2H3,(H,27,33)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CC)CCCC=3C=CC=CC3)C"}, {"compound_id": 3219450, "pref_name": "TETRAHYDRO-6-METHYL-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2H-PYRAN-2-ONE", "inchikey": "ONIZTRJZTIXSPV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-10-6-5-7-15(3,4)14(10)12-8-11(2)17-13(16)9-12/h11-12H,5-9H2,1-4H3", "smiles": "O=C1OC(C)CC(C2=C(C)CCCC2(C)C)C1"}, {"compound_id": 3224005, "pref_name": "[DMADDA5]MCLR", "inchikey": "IYDKWWDUBYWQGF-ZVCLVCPPSA-N", "inchi": "InChI=1S/C48H72N10O12/c125(2)223645(66)5739(47(69)70)29(6)41(62)5434(1613215148(49)50)44(65)5333(181726(3)2327(4)37(59)2432141110121532)28(5)40(61)5535(46(67)68)192038(60)58(9)31(8)43(64)5230(7)42(63)5636/h1012,1415,1718,23,25,2730,3337,39,59H,8,13,16,1922,24H2,17,9H3,(H,52,64)(H,53,65)(H,54,62)(H,55,61)(H,56,63)(H,57,66)(H,67,68)(H,69,70)(H4,49,50,51)/b1817+,2623+/t27,28,29,30+,33,34,35+,36,37,39+/m0/s1", "smiles": "C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)O)/C"}, {"compound_id": 3250326, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93-HENTRIACONTAOXAPENTANONACONTANE-1,95-DIOL", "inchikey": "DFTANHQRVOHCAC-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 2124463, "pref_name": "LEVOBUNOLOL HYDROCHLORIDE", "inchikey": "DNTDOBSIBZKFCP-YDALLXLXSA-N", "inchi": "InChI=1S/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1", "smiles": "CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.Cl"}, {"compound_id": 3222290, "pref_name": "4'-ETHYL-2 , 3 , 4 , 5-TETRACHLOROBIPHENYL", "inchikey": "NAHFEMLUGSJKTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl4/c1-2-8-3-5-9(6-4-8)10-7-11(15)13(17)14(18)12(10)16/h3-7H,2H2,1H3", "smiles": "CCc1ccc(cc1)c2cc(Cl)c(Cl)c(Cl)c2Cl"}, {"compound_id": 2126872, "pref_name": "GLYCOPYRRONIUM", "inchikey": "ANGKOCUUWGHLCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1", "smiles": "C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1"}, {"compound_id": 3193693, "pref_name": "CYANOFORMALDEHYDE", "inchikey": "TUHMQDODLHWPCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HNO/c3-1-2-4/h2H", "smiles": "O=CC#N"}, {"compound_id": 3253064, "pref_name": "8-CHLORO-3,4-DIHYDRO-2H-1,6-BENZOTHIAZOCIN-5(6H)-ONE", "inchikey": "WTVBWSODDCUAAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNOS/c11-7-3-4-9-8(6-7)12-10(13)2-1-5-14-9/h3-4,6H,1-2,5H2,(H,12,13)", "smiles": "Clc1ccc2SCCCC(=O)Nc2c1"}, {"compound_id": 3430220, "pref_name": "2-(3-METHYL-2-(3-(TRIFLUOROMETHYL)PHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-(TRIFLUOROMETHOXY)PHENYL)ACETAMIDE", "inchikey": "RGERTFPNRKJXMY-VEILYXNESA-N", "inchi": "InChI=1S/C20H15F6N3O2S/c1-29-15(10-17(30)27-13-5-7-16(8-6-13)31-20(24,25)26)11-32-18(29)28-14-4-2-3-12(9-14)19(21,22)23/h2-9,11H,10H2,1H3,(H,27,30)/b28-18-", "smiles": "CN1C(=CS/C/1=N\\c2cccc(c2)C(F)(F)F)CC(=O)Nc3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3236107, "pref_name": "FENOPROP-BUTOTYL", "inchikey": "HKEDNNONOKONNF-UHFFFAOYNA-N", "inchi": "InChI=1S/C15H19Cl3O4/c1-3-4-5-20-6-7-21-15(19)10(2)22-14-9-12(17)11(16)8-13(14)18/h8-10H,3-7H2,1-2H3/t10-/m0/s1", "smiles": "CCCCOCCOC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3232505, "pref_name": "DECANEDIOIC ACID, BIS(2-ETHOXYETHYL) ESTER", "inchikey": "UVRXDBUBNLXONB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O6/c1-3-21-13-15-23-17(19)11-9-7-5-6-8-10-12-18(20)24-16-14-22-4-2/h3-16H2,1-2H3", "smiles": "CCOCCOC(=O)CCCCCCCCC(=O)OCCOCC"}, {"compound_id": 3232132, "pref_name": "CHLOROPYRAMINE [INN:BAN:DCF]", "inchikey": "ICKFFNBDFNZJSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3", "smiles": "[Cl-].C[NH+](C)CCN(Cc1ccc(Cl)cc1)c1ncccc1"}, {"compound_id": 3448140, "pref_name": "6-BROMO-2-ETHOXY-3-ETHYL-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "JVYKEICJOOUBQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15BrNO2PS/c1-3-13-8-9-7-10(12)5-6-11(9)15-16(13,17)14-4-2/h5-7H,3-4,8H2,1-2H3", "smiles": "CCOP1(=S)Oc2ccc(Br)cc2CN1CC"}, {"compound_id": 3204243, "pref_name": "1-NAPHTHALENESULFONIC ACID, 3-DIAZO-3,4-DIHYDRO-4-OXO-, AR'-(1-METHYLETHYL)[1,1'-BIPHENYL]-4-YL ESTER", "inchikey": "GLDWEKXOUDLIKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N2O4S/c1-16(2)17-7-9-18(10-8-17)19-11-13-20(14-12-19)31-32(29,30)24-15-23(27-26)25(28)22-6-4-3-5-21(22)24/h3-16H,1-2H3", "smiles": "CC(C)c1ccc(cc1)c1ccc(OS(=O)(=O)C2=CC(=[N+]=[N-])C(=O)c3ccccc23)cc1"}, {"compound_id": 3195147, "pref_name": "N(4)-ACETYLSULFADIAZINE", "inchikey": "NJIZUWGMNCUKGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)", "smiles": "c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1"}, {"compound_id": 3259922, "pref_name": "(E)-HEX-3-ENYL PROPIONATE", "inchikey": "LGTLDEUQCOJGFP-AATRIKPKSA-N", "inchi": "InChI=1/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3", "smiles": "CCC=CCCOC(=O)CC"}, {"compound_id": 3218393, "pref_name": "C10, 2 EO CARBOXYMETHYLATED ACID", "inchikey": "JWUBYCPJJCKROL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O4/c1-2-3-4-5-6-7-8-9-10-17-11-12-18-13-14(15)16/h2-13H2,1H3,(H,15,16)", "smiles": "O=C(O)COCCOCCCCCCCCCC"}, {"compound_id": 3262455, "pref_name": "C13 ALCOHOL, 6 EO, 5 PO", "inchikey": "CSBGMQIWIAMZAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H82O12/c1-7-8-9-10-11-12-13-14-15-16-17-19-47-31-36(2)49-33-38(4)51-35-40(6)52-34-39(5)50-32-37(3)48-30-29-46-28-27-45-26-25-44-24-23-43-22-21-42-20-18-41/h36-41H,7-35H2,1-6H3", "smiles": "CCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2126740, "pref_name": "FLUDEOXYGLUCOSE", "inchikey": "ZCXUVYAZINUVJD-UKFBFLRUSA-N", "inchi": "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1", "smiles": "OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O"}, {"compound_id": 3230369, "pref_name": "N-2-NAPHTHYL-L-GLUTAMINE", "inchikey": "LRSCKKDFEZPTFH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16N2O3/c16-14(18)8-7-13(15(19)20)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13,17H,7-8H2,(H2,16,18)(H,19,20)", "smiles": "O=C(O)C(NC=1C=CC=2C=CC=CC2C1)CCC(=O)N"}, {"compound_id": 3228489, "pref_name": "ALPHA-HEXABROMOCYCLODODECANE", "inchikey": "DEIGXXQKDWULML-PQTSNVLCSA-N", "inchi": "InChI=1/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9+,10+,11-,12-/s2", "smiles": "Br[C@H]1CC[C@@H](Br)[C@H](Br)CC[C@H](Br)[C@H](Br)CC[C@H]1Br"}, {"compound_id": 3245835, "pref_name": "ACETAMIDE, N-(2-ETHYL-6-METHYLPHENYL)-2-HYDROXY-", "inchikey": "MXMPHDJVYOMMTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-3-9-6-4-5-8(2)11(9)12-10(14)7-13/h4-6,13H,3,7H2,1-2H3,(H,12,14)", "smiles": "CCc1cccc(C)c1NC(=O)CO"}, {"compound_id": 3194261, "pref_name": "ELAROFIBAN", "inchikey": "ABNXKGFLZFSILK-MOPGFXCFSA-N", "inchi": "InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)/t18-,19+/m1/s1", "smiles": "OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C1)C(=O)CCC2CCNCC2)c3cccnc3"}, {"compound_id": 3241744, "pref_name": "1,3-BIS(1,1-DIMETHYLETHYL)-2-NAPHTHOL", "inchikey": "QOXKLMBZSCTWLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O/c1-17(2,3)14-11-12-9-7-8-10-13(12)15(16(14)19)18(4,5)6/h7-11,19H,1-6H3", "smiles": "CC(C)(C)c1cc2c(cccc2)c(c1O)C(C)(C)C"}, {"compound_id": 3258074, "pref_name": "9,10-DEHYDRO-19-NORTESTOSTERONE", "inchikey": "PUQSDJZESAQGQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-17,20H,2-9H2,1H3", "smiles": "CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2O"}, {"compound_id": 3233246, "pref_name": "2-HYDROXYPROPYL LAURATE", "inchikey": "BHIZVZJETFVJMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)18-13-14(2)16/h14,16H,3-13H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCC(C)O"}, {"compound_id": 3197437, "pref_name": "N,N'-BIS(2,4-DINITROPHENYL)BENZENE-1,4-DIAMINE", "inchikey": "NSEVVJIYKQUECO-UHFFFAOYSA-N", "inchi": "InChI=1/C18H12N6O8/c25-21(26)13-5-7-15(17(9-13)23(29)30)19-11-1-2-12(4-3-11)20-16-8-6-14(22(27)28)10-18(16)24(31)32/h1-10,19-20H", "smiles": "O=[N+]([O-])C1=CC=C(NC2=CC=C(C=C2)NC3=CC=C(C=C3[N+](=O)[O-])[N+](=O)[O-])C(=C1)[N+](=O)[O-]"}, {"compound_id": 3256716, "pref_name": "4-THIAZOLIDINONE, 3-AMINO-2-THIOXO-", "inchikey": "ZBUUHLDYMKTVLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2OS2/c4-5-2(6)1-8-3(5)7/h1,4H2", "smiles": "NN1C(=O)CSC1=S"}, {"compound_id": 3244871, "pref_name": "XYLENOL ORANGE, TETRASODIUM SALT", "inchikey": "FXYMNKLSOQONJB-UHFFFAOYSA-J", "inchi": "InChI=1S/C31H32N2O13S.4Na/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)46-47(31,44)45)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41;;;;/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].CC1=CC(=CC(CN(CC([O-])=O)CC([O-])=O)=C1O)C1(C2=CC=CC=C2OS1(=O)=O)C1=CC(CN(CC([O-])=O)CC([O-])=O)=C(O)C(C)=C1"}, {"compound_id": 3227353, "pref_name": "4-CHLOROBENZHYDRYLAMINE HYDROCHLORIDE", "inchikey": "UHPRBUXOILBKFH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12ClN.ClH/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;/h1-9,13H,15H2;1H", "smiles": "Cl.ClC1=CC=C(C=C1)C(N)C=2C=CC=CC2"}, {"compound_id": 3450818, "pref_name": "6-ISOPROPYL-2-(2-ISOPROPYL-5-METHYL-PHENOXY)-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "QNIZLCDTSNTJPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25O3PS/c1-13(2)16-7-9-19-17(11-16)12-21-24(25,22-19)23-20-10-15(5)6-8-18(20)14(3)4/h6-11,13-14H,12H2,1-5H3", "smiles": "CC(C)c1ccc2OP(=S)(Oc3cc(C)ccc3C(C)C)OCc2c1"}, {"compound_id": 3233045, "pref_name": "BENZYL CHLORIDE", "inchikey": "KCXMKQUNVWSEMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "C1=CC=C(C=C1)CCl"}, {"compound_id": 3448660, "pref_name": "1-PHENYL(PROPOXY)THIOPHOSPHORYL-4-(2,3,4,6-TETRA-O-ACETYL-BETA-D-GLUCOPYRANOSYL)THIOSEMICARBAZIDE", "inchikey": "FVLQQNMEMDPNBK-OZGSANRRSA-N", "inchi": "InChI=1S/C24H34N3O10PS2/c1-6-12-33-38(40,18-10-8-7-9-11-18)27-26-24(39)25-23-22(36-17(5)31)21(35-16(4)30)20(34-15(3)29)19(37-23)13-32-14(2)28/h7-11,19-23H,6,12-13H2,1-5H3,(H,27,40)(H2,25,26,39)/t19-,20-,21+,22-,23-,38?/m1/s1", "smiles": "CCCOP(=S)(NNC(=S)N[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)c2ccccc2"}, {"compound_id": 3436044, "pref_name": "9,9'-(1,3-PHENYLENE)BIS(3,3,6,6-TETRAMETHYL-3,4,6,7-TETRAHYDRO-2H-XANTHENE-1,8-(5H,9H)-DIONE)", "inchikey": "YXUOPOFKPBOORM-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H46O6/c1-37(2)13-23(41)33-27(17-37)45-28-18-38(3,4)14-24(42)34(28)31(33)21-10-9-11-22(12-21)32-35-25(43)15-39(5,6)19-29(35)46-30-20-40(7,8)16-26(44)36(30)32/h9-12,31-32H,13-20H2,1-8H3", "smiles": "CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4cccc(c4)C5C6=C(CC(C)(C)CC6=O)OC7=C5C(=O)CC(C)(C)C7)C(=O)CC(C)(C)C3"}, {"compound_id": 3208166, "pref_name": "ISOAMYL SALICYLATE", "inchikey": "PMGCQNGBLMMXEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3", "smiles": "CC(C)CCOC(=O)c1ccccc1O"}, {"compound_id": 3427595, "pref_name": "HYMENIN", "inchikey": "LLQCRTZROWMVOL-DYDIJXKYSA-N", "inchi": "InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15-/m0/s1", "smiles": "C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]3(C)C(=O)C=C[C@]13O"}, {"compound_id": 3228944, "pref_name": "TP_3984", "inchikey": "DQYXWRLIKXSBMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Br2O3/c1-6-2-7(11)3-9(12)10(6)15-5-8(14)4-13/h2-3,8,13-14H,4-5H2,1H3", "smiles": "Cc1cc(Br)cc(Br)c1OCC(O)CO"}, {"compound_id": 3427383, "pref_name": "8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULEN-1-ONE", "inchikey": "LOFKLFWOTPCHJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)", "smiles": "CC1Cn2c(O)nc3cccc(CN1CC=C(C)C)c23"}, {"compound_id": 3460048, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-1,4A,6A-TRIMETHYL-2-OXO-N-(2,4,4-TRIMETHYLPENTAN-2-YL)HEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "NCKLYMMMISTJDG-POCDESFWSA-N", "inchi": "InChI=1S/C28H48N2O2/c1-25(2,3)17-26(4,5)29-24(32)21-11-10-19-18-9-12-22-28(7,16-14-23(31)30(22)8)20(18)13-15-27(19,21)6/h18-22H,9-17H2,1-8H3,(H,29,32)/t18-,19-,20-,21+,22+,27-,28+/m0/s1", "smiles": "CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)CC(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O"}, {"compound_id": 3240536, "pref_name": "2-CYCLOHEXYLIDENEETHANOL", "inchikey": "STMMZXSFWVMHSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c9-7-6-8-4-2-1-3-5-8/h6,9H,1-5,7H2", "smiles": "OCC=C1CCCCC1"}, {"compound_id": 3248684, "pref_name": "TRIETHOXY(1,1,2,2,3,3,6,6,6-NONAFLUOROHEXYL)SILANE", "inchikey": "AZOLQBGEMLPHAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19F9O3Si/c1-4-22-25(23-5-2,24-6-3)12(20,21)11(18,19)9(13,14)7-8-10(15,16)17/h4-8H2,1-3H3", "smiles": "CCO[Si](OCC)(OCC)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F"}, {"compound_id": 2127773, "pref_name": "PF-04447943", "inchikey": "IWXUVYOOUMLUTQ-CZUORRHYSA-N", "inchi": "InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1", "smiles": "C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1"}, {"compound_id": 3217782, "pref_name": "D-RIBULOSE 5-PHOSPHATE", "inchikey": "FNZLKVNUWIIPSJ-UHNVWZDZSA-N", "inchi": "InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1", "smiles": "C(C(C(C(=O)CO)O)O)OP(=O)(O)O"}, {"compound_id": 3223335, "pref_name": "AMINES, C18 SATURATED 9 EO", "inchikey": "OZCNFARLSWYMMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H75NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-21-23-40-25-27-42-29-31-44-33-35-46-36-34-45-32-30-43-28-26-41-24-22-39-20-18-37/h2-37H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3453371, "pref_name": "2-(4-TRIFLUOROMETHOXYPHENYL)-2-METHYLPROPYL 3-PHENOXYBENZYLETHER", "inchikey": "WDLMKHXRERHSHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23F3O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3", "smiles": "CC(C)(COCc1cccc(Oc2ccccc2)c1)c3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3457144, "pref_name": "2-CHLORO-N-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)BENZENESULFONAMIDE", "inchikey": "OVOIWWCVZOAOHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl2F6NO2S/c15-9-3-1-8(14(20,21)22)6-12(9)26(24,25)23-11-4-2-7(5-10(11)16)13(17,18)19/h1-6,23H", "smiles": "FC(F)(F)c1ccc(NS(=O)(=O)c2cc(ccc2Cl)C(F)(F)F)c(Cl)c1"}, {"compound_id": 3252996, "pref_name": "HYDROXYANHYDROVERLOTORIN", "inchikey": "AGPIUDYJZWWHMF-KZHVDECXSA-N", "inchi": "InChI=1S/C15H18O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11,13-14,17H,1,3-5,7H2,2H3/b9-6-/t11-,13-,14-/m0/s1", "smiles": "C=C1CC[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@H](CC1=O)O"}, {"compound_id": 3252040, "pref_name": "ATRATON", "inchikey": "PXWUKZGIHQRDHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)", "smiles": "C(NC1=NC(=NC(=N1)OC)NC(C)C)C"}, {"compound_id": 3435669, "pref_name": "9,10-DIHYDRO-7-(2-METHYLPHENYL)-7H,11HBENZOPYRANO[3,2-C]CHROMENE-6,8-DIONE", "inchikey": "DOZQTUYRDHEHGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18O4/c1-13-7-2-3-8-14(13)19-20-16(24)10-6-12-18(20)26-22-15-9-4-5-11-17(15)27-23(25)21(19)22/h2-5,7-9,11,19H,6,10,12H2,1H3", "smiles": "Cc1ccccc1C2C3=C(CCCC3=O)OC4=C2C(=O)Oc5ccccc45"}, {"compound_id": 3223876, "pref_name": "PHENANTHRENE-1,2-DIOL", "inchikey": "HNMUTKMLCMUDSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,15-16H", "smiles": "c1ccc2c(c1)ccc1c2ccc(c1O)O"}, {"compound_id": 3193483, "pref_name": "3,6,9,12-TETRAOXATRIDEC-1-YL METHACRYLATE", "inchikey": "KRCGBOKYIUDIFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O6/c1-12(2)13(14)19-11-10-18-9-8-17-7-6-16-5-4-15-3/h1,4-11H2,2-3H3", "smiles": "COCCOCCOCCOCCOC(=O)C(=C)C"}, {"compound_id": 2131581, "pref_name": "TAUROLIDINE", "inchikey": "AJKIRUJIDFJUKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2", "smiles": "O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1"}, {"compound_id": 3244268, "pref_name": "ISOPROPYL 3-NITRO-P-TOLUATE", "inchikey": "RRJBUFUVPLLLJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-7(2)16-11(13)9-5-4-8(3)10(6-9)12(14)15/h4-7H,1-3H3", "smiles": "CC(C)OC(=O)c1cc(c(C)cc1)[N+](=O)[O-]"}, {"compound_id": 3447525, "pref_name": "RAC-1-(2-(2,4-DICHLOROPHENYL)-3-(THIOPHEN-2-YLMETHOXY)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "QAFSMHRWVCSHSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl2N3OS/c17-13-3-4-15(16(18)6-13)12(7-21-11-19-10-20-21)8-22-9-14-2-1-5-23-14/h1-6,10-12H,7-9H2", "smiles": "Clc1ccc(C(COCc2cccs2)Cn3cncn3)c(Cl)c1"}, {"compound_id": 3449725, "pref_name": "2-(4-(2,3-DIMETHYLPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "ZEJBFNGTHUVPDA-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H21NO3/c1-4-21-19-12-13-20-16-8-10-17(11-9-16)22-18-7-5-6-14(2)15(18)3/h5-12H,4,13H2,1-3H3/b19-12+", "smiles": "CCO\\N=C\\COc1ccc(Oc2cccc(C)c2C)cc1"}, {"compound_id": 3212214, "pref_name": "HEXACARBACHOLINE BROMIDE", "inchikey": "MBWXZXUOKTXXBU-UHFFFAOYSA-P", "inchi": "InChI=1S/C18H38N4O4/c1-21(2,3)13-15-25-17(23)19-11-9-7-8-10-12-20-18(24)26-16-14-22(4,5)6/h7-16H2,1-6H3/p+2", "smiles": "C[N+](C)(C)CCOC(=O)NCCCCCCNC(=O)OCC[N+](C)(C)C"}, {"compound_id": 3433637, "pref_name": "METHYL(E,E)-ALPHA-(METHOXYIMINO)-2-[(((1-(1H-INDEN-2-YL)-ETHYLIDENE)AMINO)OXY)METHYL]BENZENEACETATE", "inchikey": "YJSYIVZEHXPURA-JSMHNXJNSA-N", "inchi": "InChI=1S/C22H22N2O4/c1-15(19-12-16-8-4-5-9-17(16)13-19)23-28-14-18-10-6-7-11-20(18)21(24-27-3)22(25)26-2/h4-12H,13-14H2,1-3H3/b23-15+,24-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/C)\\C2=Cc3ccccc3C2"}, {"compound_id": 3235940, "pref_name": "TRANS-1-(2,2,6-TRIMETHYLCYCLOHEXYL)ETHANONE", "inchikey": "LGEFCQRTSXYJAD-PSASIEDQSA-N", "inchi": "InChI=1S/C11H20O/c1-8-6-5-7-11(3,4)10(8)9(2)12/h8,10H,5-7H2,1-4H3/t8-,10-/m1/s1", "smiles": "C[C@@H]1CCCC(C)(C)[C@H]1C(C)=O"}, {"compound_id": 2323821, "pref_name": "NORLEUCINE", "inchikey": "LRQKBLKVPFOOQJ-YFKPBYRVSA-N", "inchi": 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"InChI=1/C8H8NS.C7H8O3S/c1-9-6-10-8-5-3-2-4-7(8)9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "Cc1ccc(cc1)S(=O)(=O)[O-].C[n+]2csc3ccccc23"}, {"compound_id": 3199404, "pref_name": "TRIFLUOROMETHYL METHACRYLATE", "inchikey": "AFFZTFNQQHNSEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5F3O2/c1-3(2)4(9)10-5(6,7)8/h1H2,2H3", "smiles": "CC(=C)C(=O)OC(F)(F)F"}, {"compound_id": 3248397, "pref_name": "EMODIN-8-O-BETA-GENTIOBIOSIDE", "inchikey": "CAWCIUJVWYETGQ-ONMHTNRHSA-N", "inchi": "InChI=1S/C27H30O15/c1-8-2-10-16(12(30)3-8)21(34)17-11(18(10)31)4-9(29)5-13(17)40-27-25(38)23(36)20(33)15(42-27)7-39-26-24(37)22(35)19(32)14(6-28)41-26/h2-5,14-15,19-20,22-30,32-33,35-38H,6-7H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1", "smiles": "CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2=O"}, {"compound_id": 3233984, "pref_name": "DIALLYL TETRASULPHIDE", "inchikey": "RMKCQUWJDRTEHE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2", "smiles": "S(SSCC=C)SCC=C"}, {"compound_id": 3205666, "pref_name": "[3-(2,3-EPOXYPROPOXY)PROPYL]DIETHOXYMETHYLSILANE", "inchikey": "WZUMIGFCQCDCTB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O4Si/c1-3-14-11(16,15-4-2)6-5-7-12-8-10-9-13-10/h10H,3-9H2,1-2,16H3", "smiles": "O(CCCC(OCC)(OCC)[SiH3])CC1OC1"}, {"compound_id": 3199801, "pref_name": "ACETIC ACID, COPPER(2+) SALT, MONOHYDRATE", "inchikey": "NWFNSTOSIVLCJA-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.Cu.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2", "smiles": "O.[Cu++].CC([O-])=O.CC([O-])=O"}, {"compound_id": 3227016, "pref_name": "PHENOL, DIMETHYL-, ISOBUTYLENATED", "inchikey": "NPHAZMSHLCWTNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-8-6-10(12(3,4)5)9(2)11(13)7-8/h6-7,13H,1-5H3", "smiles": "Cc1cc(O)c(C)c(c1)C(C)(C)C"}, {"compound_id": 2321156, "pref_name": "OXICONAZOLE", "inchikey": "QRJJEGAJXVEBNE-HKOYGPOVSA-N", "inchi": 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4-[[4-CHLORO-6-(METHYLANILINO)-1,3,5-TRIAZIN-2-YL]AMINO]-2-[[1-(2-CHLOROPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE", "inchikey": "WVXPJDZQOMWFCK-UHFFFAOYSA-M", "inchi": "InChI=1/C26H21Cl2N9O4S.Na/c1-14-7-3-5-9-18(14)30-26-32-24(28)31-25(33-26)29-16-11-12-21(42(39,40)41)19(13-16)34-35-22-15(2)36-37(23(22)38)20-10-6-4-8-17(20)27;/h3-13,22H,1-2H3,(H,39,40,41)(H2,29,30,31,32,33);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)NC=4C=CC=CC4C)C=5C=CC=CC5Cl"}, {"compound_id": 3238950, "pref_name": "TRICHLORO(TRICHLOROPHENYL)SILANE", "inchikey": "SPOAMBDEEBRZSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2Cl6Si/c7-3-1-2-4(13(10,11)12)6(9)5(3)8/h1-2H", "smiles": "ClC1=CC=C(C(Cl)=C1Cl)[Si](Cl)(Cl)Cl"}, {"compound_id": 3455212, "pref_name": "N-ETHYL-4-(ETHYLAMINO)-6-METHYL-1,3,5-TRIAZINE-2-CARBOXAMIDE", "inchikey": "ZVPXOXXPQJXKIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N5O/c1-4-10-8(15)7-12-6(3)13-9(14-7)11-5-2/h4-5H2,1-3H3,(H,10,15)(H,11,12,13,14)", "smiles": "CCNC(=O)c1nc(C)nc(NCC)n1"}, {"compound_id": 3229990, "pref_name": "3-ALLYLOXY-2-HYDROXYPROPYL ACETOACETATE", "inchikey": "OZIOEOAGXXYJLL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O5/c1-3-4-14-6-9(12)7-15-10(13)5-8(2)11/h3,9,12H,1,4-7H2,2H3", "smiles": "O=C(OCC(O)COCC=C)CC(=O)C"}, {"compound_id": 3262224, "pref_name": "2-PROPYLHEPTYL ALCOHOL, 5 EO", "inchikey": "ZRWFPUQCQGOYEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O6/c1-3-5-6-7-9-20(8-4-2)26-19-18-25-17-16-24-15-14-23-13-12-22-11-10-21/h20-21H,3-19H2,1-2H3", "smiles": "CCCCCCC(OCCOCCOCCOCCOCCO)CCC"}, {"compound_id": 3195537, "pref_name": "NAFARELIN", "inchikey": "RWHUEXWOYVBUCI-ITQXDASVSA-N", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc6c[nH]cn6)NC(=O)[C@@H]7CCC(=O)N7)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N8CCC[C@H]8C(=O)NCC(=O)N"}, {"compound_id": 3247532, "pref_name": "2-BROMO-4,6-DICHLOROANILINE", "inchikey": "DTPADCOGQUOGHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrCl2N/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2", "smiles": "Nc1c(Cl)cc(Cl)cc1Br"}, {"compound_id": 3450854, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "IUMHIFVCMRJUNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClF3N5OS/c1-3-4-5(11)6(19(2)18-4)7(20)15-9-17-16-8(21-9)10(12,13)14/h3H2,1-2H3,(H,15,17,20)", "smiles": "CCc1nn(C)c(C(=O)Nc2nnc(s2)C(F)(F)F)c1Cl"}, {"compound_id": 3238527, "pref_name": "12H-DIBENZO[D,G][1,3,2]DIOXAPHOSPHOCIN, 4,8-DICYCLOHEXYL-6-HYDROXY-2,10-DIMETHYL-", "inchikey": "PFUFEQATNPTGNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H35O3P/c1-18-13-22-17-23-14-19(2)16-25(21-11-7-4-8-12-21)27(23)30-31(28)29-26(22)24(15-18)20-9-5-3-6-10-20/h13-16,20-21,28H,3-12,17H2,1-2H3", "smiles": "Cc1cc(C2CCCCC2)c2OP(O)Oc3c(cc(C)cc3Cc2c1)C1CCCCC1"}, {"compound_id": 3230776, "pref_name": 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"InChI=1S/C13H18O/c1-13(2)9-5-8-3-4-10(14)7-11(8)12(13)6-9/h7-9,12H,3-6H2,1-2H3/t8-,9+,12+/m1/s1", "smiles": "CC1(C)C2C[C@H]1C1=CC(=O)CCC1C2"}, {"compound_id": 3452201, "pref_name": "1-ETHYL-6-FLUORO-1,4-DIHYDRO-7-[4-{5-(2-OXO-2-PTOLYLETHYLTHIO)-1,3,4-THIADIAZOL-2-YL}PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "NBCZVGTWRRQYNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26FN5O4S2/c1-3-31-14-19(25(36)37)24(35)18-12-20(28)22(13-21(18)31)32-8-10-33(11-9-32)26-29-30-27(39-26)38-15-23(34)17-6-4-16(2)5-7-17/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,36,37)", "smiles": "CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(CC3)c4nnc(SCC(=O)c5ccc(C)cc5)s4"}, {"compound_id": 3436652, "pref_name": "4-HYDROXY-3-(1-(2-(4-(4-METHOXYPHENYL)THIAZOL-2-YL)HYDRAZONO)ETHYL-6-METHYL-2H-PYRAN-2-ONE", "inchikey": "GZJHSQXBBDDBTN-RGVLZGJSSA-N", "inchi": "InChI=1S/C18H17N3O4S/c1-10-8-15(22)16(17(23)25-10)11(2)20-21-18-19-14(9-26-18)12-4-6-13(24-3)7-5-12/h4-9,22H,1-3H3,(H,19,21)/b20-11+", "smiles": "COc1ccc(cc1)c2csc(N\\N=C(/C)\\C3=C(O)C=C(C)OC3=O)n2"}, {"compound_id": 3237129, "pref_name": "5,5-DIBROMOBARBITURIC ACID", "inchikey": "AMATXUCYHHHHHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Br2N2O3/c5-4(6)1(9)7-3(11)8-2(4)10/h(H2,7,8,9,10,11)", "smiles": "BrC1(Br)C(=O)NC(=O)NC1=O"}, {"compound_id": 3193032, "pref_name": "4,4'-(VINYLENE)BIS[3-SULPHOBENZENEDIAZONIUM] DICHLORIDE", "inchikey": "LENCUDCCCFORSC-UHFFFAOYSA-P", "inchi": "InChI=1/C14H8N4O6S2/c15-17-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(18-16)8-14(10)26(22,23)24/h1-8H/p+2", "smiles": "N#[N+]C1=CC=C(C=CC2=CC=C([N+]#N)C=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O"}, {"compound_id": 3441427, "pref_name": "1,3-DIISOPENTOXYBENZENE", "inchikey": "AGLSFOYZWUIESQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-13(2)8-10-17-15-6-5-7-16(12-15)18-11-9-14(3)4/h5-7,12-14H,8-11H2,1-4H3", "smiles": "CC(C)CCOc1cccc(OCCC(C)C)c1"}, {"compound_id": 3452105, "pref_name": "3-(3-MERCAPTO-5-(P-TOLYLOXYMETHYL)-4H-1,2,4-TRIAZOL-4-YL)-2-(3-(4-METHOXYPHENYL)-1H-PYRAZOL-4-YL)THIAZOLIDIN-4-ONE", "inchikey": "SJBOWQRLIYDYCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N6O3S2/c1-14-3-7-17(8-4-14)32-12-19-25-27-23(33)28(19)29-20(30)13-34-22(29)18-11-24-26-21(18)15-5-9-16(31-2)10-6-15/h3-11,22H,12-13H2,1-2H3,(H,24,26)(H,27,33)", "smiles": "COc1ccc(cc1)c2n[nH]cc2C3SCC(=O)N3n4c(S)nnc4COc5ccc(C)cc5"}, {"compound_id": 2319303, "pref_name": "PREDNISOLONE PHOSPHORIC ACID", "inchikey": "JDOZJEUDSLGTLU-VWUMJDOOSA-N", "inchi": "InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1", "smiles": "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O"}, {"compound_id": 3234248, "pref_name": "3-METHYLBUTYL CINNAMATE", "inchikey": "JFHCDEYLWGVZMX-CMDGGOBGSA-N", "inchi": "InChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/b9-8+", "smiles": "CC(C)CCOC(=O)/C=C/c1ccccc1"}, {"compound_id": 3436837, "pref_name": "N-HYDROXY-9-(4-METHOXYPHENYL)-9-OXONONANAMIDE", "inchikey": "ILTRBNSMBUJQKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO4/c1-21-14-11-9-13(10-12-14)15(18)7-5-3-2-4-6-8-16(19)17-20/h9-12,20H,2-8H2,1H3,(H,17,19)", "smiles": "COc1ccc(cc1)C(=O)CCCCCCCC(=O)NO"}, {"compound_id": 3200734, "pref_name": "2,2',3,4,4',5',6-HEPTACHLOROBIPHENYL (PCB 183)", "inchikey": "KQBFUDNJKCZEDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H", "smiles": "ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3448359, "pref_name": "PROPYLFORMATE", "inchikey": "KFNNIILCVOLYIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3", "smiles": "CCCOC=O"}, {"compound_id": 3260898, "pref_name": "4-OXO-3,4-DIHYDROQUINAZOLINE-2-CARBOHYDRAZIDE", "inchikey": "USFNPPAZHOLLBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N4O2/c10-13-9(15)7-11-6-4-2-1-3-5(6)8(14)12-7/h1-4H,10H2,(H,13,15)(H,11,12,14)", "smiles": "C1=CC=C2C(=C1)C(=O)N=C(N2)C(=O)NN"}, {"compound_id": 3449274, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-PHENYL-4,5-DIHYDROTHIAZOLE", "inchikey": "NEJFHTRLHFADQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11F2NS/c16-11-7-4-8-12(17)14(11)15-18-13(9-19-15)10-5-2-1-3-6-10/h1-8,13H,9H2", "smiles": "Fc1cccc(F)c1C2=NC(CS2)c3ccccc3"}, {"compound_id": 3203060, "pref_name": "11-OCTADECENOIC ACID, SODIUM SALT", "inchikey": "NKZQDAISLCDHHU-USRGLUTNSA-M", "inchi": "InChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h7-8H,2-6,9-17H2,1H3,(H,19,20);/q;+1/p-1/b8-7+;", "smiles": "CCCCCC/C=C/CCCCCCCCCC(=O)[O-].[Na+]"}, {"compound_id": 3241868, "pref_name": "C15 ALCOHOL, 6 EO, 2 PO", "inchikey": "OXDDDIOZYWUITR-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-40-30-32(2)42-31-33(3)41-29-28-39-27-26-38-25-24-37-23-22-36-21-20-35-19-17-34/h32-34H,4-31H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCOCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3254291, "pref_name": "N,N'-DINITROETHYLENEDIAMINE", "inchikey": "QCOXCILKVHKOGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N4O4/c7-5(8)3-1-2-4-6(9)10/h3-4H,1-2H2", "smiles": "[O-][N+](=O)NCCN[N+](=O)[O-]"}, {"compound_id": 3204825, "pref_name": "1,1,2-TRIPHENYLETHANOL", "inchikey": "QMPKJVBRCQVFLL-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18O/c21-20(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15,21H,16H2", "smiles": "OC(C=1C=CC=CC1)(C=2C=CC=CC2)CC=3C=CC=CC3"}, {"compound_id": 3193562, "pref_name": "2-NITROAMINO-2-IMIDAZOLINE", "inchikey": "DJZWNSRUEJSEEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)", "smiles": "[O-][N+](=O)NC1=NCCN1"}, {"compound_id": 3227718, "pref_name": "TETRAHYDROFURFURYL PALMITATE", "inchikey": "CUKYEOCBCKJPPB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(22)24-19-20-16-15-18-23-20/h20H,2-19H2,1H3", "smiles": "O=C(OCC1OCCC1)CCCCCCCCCCCCCCC"}, {"compound_id": 3210862, "pref_name": "4-BICYCLO[2.2.1]HEPT-2-YL-3-METHYL-3-BUTEN-2-ONE", "inchikey": "SVXXTRPQQQPJMI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-8(9(2)13)5-12-7-10-3-4-11(12)6-10/h5,10-12H,3-4,6-7H2,1-2H3", "smiles": "O=C(C(=CC1CC2CCC1C2)C)C"}, {"compound_id": 3223446, "pref_name": "C19-DATS", "inchikey": "SATGBNLTXNKXPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H42O3S/c1-3-5-7-9-11-13-14-21-16-17-22(15-12-10-8-6-4-2)25-20-23(29(26,27)28)18-19-24(21)25/h18-22H,3-17H2,1-2H3,(H,26,27,28)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCCC)CCCCCCC"}, {"compound_id": 3195879, "pref_name": "VERRUCARIN A", "inchikey": "NLUGUZJQJYVUHS-IDXDZYHTSA-N", "inchi": "InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1", "smiles": "C[C@@H]1CCOC(=O)/C=C/C=CC(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4"}, {"compound_id": 3438214, "pref_name": "N'-(4-CHLOROBENZOYL)ISONICOTINOHYDRAZIDE", "inchikey": "PAMMDXZPZNXFBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClN3O2/c14-11-3-1-9(2-4-11)12(18)16-17-13(19)10-5-7-15-8-6-10/h1-8H,(H,16,18)(H,17,19)", "smiles": "Clc1ccc(cc1)C(=O)NNC(=O)c2ccncc2"}, {"compound_id": 3249418, "pref_name": "DI-TERT-BUTYL GLUTARATE", "inchikey": "FXJKNCDSABKERB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-12(2,3)16-10(14)8-7-9-11(15)17-13(4,5)6/h7-9H2,1-6H3", "smiles": "CC(C)(C)OC(=O)CCCC(=O)OC(C)(C)C"}, {"compound_id": 3204297, "pref_name": "ROBENIDINE HYDROCHLORIDE", "inchikey": "LTWIBTYLSRDGHP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H13Cl2N5.ClH/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12;/h1-10H,(H3,18,21,22);1H", "smiles": "Cl.Clc2ccc(C=NNC(=N)NN=Cc1ccc(Cl)cc1)cc2"}, {"compound_id": 2126408, "pref_name": "DAUNORUBICIN", "inchikey": "STQGQHZAVUOBTE-VGBVRHCVSA-N", "inchi": "InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1"}, {"compound_id": 3194505, "pref_name": "BARIUM PENTAFLUOROBENZENESULPHONATE", "inchikey": "BLLYNRVBNWQNNM-UHFFFAOYSA-L", "inchi": "InChI=1/2C6HF5O3S.Ba/c2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;/h2*(H,12,13,14);/q;;+2/p-2", "smiles": "[Ba+2].O=S(=O)([O-])C=1C(F)=C(F)C(F)=C(F)C1F.O=S(=O)([O-])C=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3437746, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])QUINOLINE-3-[N-(4-METHYLPHENYL METHYLIDINE)]CARBOHYDRAZIDE", "inchikey": "XUCPZSVMHHTCAR-KIBLKLHPSA-N", "inchi": "InChI=1S/C22H17ClN4O2/c1-12-3-5-14(6-4-12)10-25-27-22(29)16-11-24-20-15(21(16)28)7-8-17-19(20)13(2)9-18(23)26-17/h3-11H,1-2H3,(H,24,28)(H,27,29)/b25-10+", "smiles": "Cc1ccc(\\C=N\\NC(=O)C2=CNc3c(ccc4nc(Cl)cc(C)c34)C2=O)cc1"}, {"compound_id": 3227562, "pref_name": "POTASSIUM 3-SULPHONATOPROPYL UNDEC-10-ENOATE", "inchikey": "CBYOXZXUTDRRMQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H26O5S/c1-2-3-4-5-6-7-8-9-11-14(15)19-12-10-13-20(16,17)18/h2H,1,3-13H2,(H,16,17,18)", "smiles": "[K+].[O-]S(=O)(=O)CCCOC(=O)CCCCCCCCC=C"}, {"compound_id": 3428740, "pref_name": "7-AMINO-FLUNITRAZEPAM", "inchikey": "LTCDLGUFORGHGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3", "smiles": "CN1C(=O)CN=C(c2ccccc2F)c3cc(N)ccc13"}, {"compound_id": 3430030, "pref_name": "BRUCEINE A", "inchikey": "LPZSTPCYWWRQFU-VILODJCFSA-N", "inchi": "InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h10,12,14,17-21,29-31H,6-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1", "smiles": "COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24"}, {"compound_id": 3451537, "pref_name": "3-(4-FLUOROPHENYL)-6-IODO-2-(3-OXO-3-PHENYLPROP-1-ENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "QHWMMZQDSFVLGE-OUKQBFOZSA-N", "inchi": "InChI=1S/C23H14FIN2O2/c24-16-6-9-18(10-7-16)27-22(13-12-21(28)15-4-2-1-3-5-15)26-20-11-8-17(25)14-19(20)23(27)29/h1-14H/b13-12+", "smiles": "Fc1ccc(cc1)N2C(=Nc3ccc(I)cc3C2=O)\\C=C\\C(=O)c4ccccc4"}, {"compound_id": 3201882, "pref_name": "1H-PURINE-2,6-DIONE, 7-(2-AMINOETHYL)-3,7-DIHYDRO-1,3-DIMETHYL- (9CI)", "inchikey": "XUTQHTZFMFGXDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N5O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4,10H2,1-2H3", "smiles": "Cn1c2c(n(CCN)cn2)c(=O)n(C)c1=O"}, {"compound_id": 2322003, "pref_name": "MEPHOBARBITAL", "inchikey": "ALARQZQTBTVLJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)", "smiles": "CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O"}, {"compound_id": 3452431, "pref_name": "5-THIOCYANATO-6-[7-(DIETHYLAMINO)-2-OXO-2HCHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-SULPHONAMIDE", "inchikey": "FUIMQNHIBGLTMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N6O4S3/c1-3-23(4-2)11-6-5-10-7-12(16(25)28-13(10)8-11)14-15(29-9-19)24-17(21-14)30-18(22-24)31(20,26)27/h5-8H,3-4H2,1-2H3,(H2,20,26,27)", "smiles": "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4sc(nn4c3SC#N)S(=O)(=O)N"}, {"compound_id": 2320275, "pref_name": "AMDINOCILLIN PIVOXIL", "inchikey": "NPGNOVNWUSPMDP-UTEPHESZSA-N", "inchi": "InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1", "smiles": "CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C"}, {"compound_id": 2127361, "pref_name": "MIFAMURTIDE", "inchikey": "JMUHBNWAORSSBD-WKYWBUFDSA-N", "inchi": "InChI=1S/C59H109N6O19P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(69)79-40-46(83-51(70)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-81-85(77,78)80-38-37-61-56(73)42(3)62-49(68)36-35-47(55(60)72)65-57(74)43(4)63-58(75)44(5)82-54-52(64-45(6)67)59(76)84-48(39-66)53(54)71/h42-44,46-48,52-54,59,66,71,76H,7-41H2,1-6H3,(H2,60,72)(H,61,73)(H,62,68)(H,63,75)(H,64,67)(H,65,74)(H,77,78)/t42-,43-,44+,46+,47+,48+,52+,53+,54+,59?/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 2123482, "pref_name": "CLARITHROMYCIN", "inchikey": "AGOYDEPGAOXOCK-KCBOHYOISA-N", "inchi": "InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O"}, {"compound_id": 3449718, "pref_name": "(E)-METHYL 2-(2-((1-(4-CHLORO-2-FLUORO-5-(METHYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "SDZXBNLFPJEQJW-NCELDCMTSA-N", "inchi": "InChI=1S/C21H21ClFN5O6S/c1-12-24-28(18-10-17(26-35(4,31)32)15(22)9-16(18)23)21(30)27(12)11-13-7-5-6-8-14(13)19(25-34-3)20(29)33-2/h5-10,26H,11H2,1-4H3/b25-19+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)C)c(Cl)cc3F)C"}, {"compound_id": 3202825, "pref_name": "TETRAHYDROPIPERINE", "inchikey": "APZYKUZPJCQGPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2", "smiles": "O=C(CCCCc1cc2c(OCO2)cc1)N1CCCCC1"}, {"compound_id": 3433995, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(4-FLUORO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "JNDVXDJIDABGIQ-UFFVCSGVSA-N", "inchi": "InChI=1S/C19H17FN4O2/c1-3-24-11-16(17(25)15-9-4-12(2)22-18(15)24)19(26)23-21-10-13-5-7-14(20)8-6-13/h4-11H,3H2,1-2H3,(H,23,26)/b21-10+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccc(F)cc2)C(=O)c3ccc(C)nc13"}, {"compound_id": 3445096, "pref_name": "3-N'-(4-DIMETHYL-AMINOPHENYLIDENESEMICARBAZONE)-2-PHENYL-3H-QUINAZOLIN-4-ONE", "inchikey": "LSJPPTZGQHNVMO-PCLIKHOPSA-N", "inchi": "InChI=1S/C24H22N6O2/c1-29(2)19-14-12-17(13-15-19)16-25-27-24(32)28-30-22(18-8-4-3-5-9-18)26-21-11-7-6-10-20(21)23(30)31/h3-16H,1-2H3,(H2,27,28,32)/b25-16+", "smiles": "CN(C)c1ccc(\\C=N\\NC(=O)NN2C(=O)c3ccccc3N=C2c4ccccc4)cc1"}, {"compound_id": 3195275, "pref_name": "TRICHOTHECOLONE", "inchikey": "BURHPZJXARNGQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,10-12,17H,5-7H2,1-3H3", "smiles": "CC1=CC2OC3CC(O)C(C)(C33CO3)C2(C)CC1=O"}, {"compound_id": 3208938, "pref_name": "AMINES, BIS(C8-20-BRANCHED AND LINEAR ALKYL)METHYL", "inchikey": "YPPABUNVRPVZEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37N/c1-6-10-12-17(9-4)15-18(5)14-13-16(8-3)11-7-2/h16-17H,6-15H2,1-5H3", "smiles": "CCCCC(CC)CN(C)CCC(CC)CCC"}, {"compound_id": 3458255, "pref_name": "1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID BENZYLAMIDE", "inchikey": "OGNCWTCQVPISHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N4O/c27-22(24-14-17-8-3-1-4-9-17)20-16-26(19-11-5-2-6-12-19)25-21(20)18-10-7-13-23-15-18/h1-13,15-16H,14H2,(H,24,27)", "smiles": "O=C(NCc1ccccc1)c2cn(nc2c3cccnc3)c4ccccc4"}, {"compound_id": 3258306, "pref_name": "METHYL 3,5-DI-TERT-BUTYL-4-HYDROXYBENZOATE", "inchikey": "UPVYFJALDJUSOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3", "smiles": "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)OC"}, {"compound_id": 3233968, "pref_name": "5-(2-NITROPROP-1-ENYL)-1,3-BENZODIOXOLE", "inchikey": "CCEVJKZHAJJQJR-QPJJXVBHSA-N", "inchi": "InChI=1S/C10H9NO4/c1-7(11(12)13)4-8-2-3-9-10(5-8)15-6-14-9/h2-5H,6H2,1H3/b7-4+", "smiles": "O=N(=O)/C(=C/c1ccc2c(c1)OCO2)/C"}, {"compound_id": 3194281, "pref_name": "CYCLOHEXANOL, 2-(1,1-DIMETHYLETHYL)-4-METHYL-, 1-ACETATE", "inchikey": "CQAJCSVXUQEABC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-9-6-7-12(15-10(2)14)11(8-9)13(3,4)5/h9,11-12H,6-8H2,1-5H3", "smiles": "CC1CCC(OC(C)=O)C(C1)C(C)(C)C"}, {"compound_id": 3221554, "pref_name": "8-CHLOROTHEOPHYLLINE", "inchikey": "RYIGNEOBDRVTHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)", "smiles": "Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O"}, {"compound_id": 3204990, "pref_name": "N-BENZYLAMINODIACETIC ACID", "inchikey": "SZQUPQVVCLFZLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)", "smiles": "OC(=O)CN(CC(=O)O)Cc1ccccc1"}, {"compound_id": 3455117, "pref_name": "2-BUTYL-N-(4-TERT-BUTYLBENZYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "HKRRHFGILCALQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N3O/c1-5-6-14-25-20(18-8-7-9-19(18)24-25)21(26)23-15-16-10-12-17(13-11-16)22(2,3)4/h10-13H,5-9,14-15H2,1-4H3,(H,23,26)", "smiles": "CCCCn1nc2CCCc2c1C(=O)NCc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3208106, "pref_name": "N-(3-AMINOPHENYL)FORMAMIDE", "inchikey": "DRXLHYPPJRAJSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c8-6-2-1-3-7(4-6)9-5-10/h1-5H,8H2,(H,9,10)", "smiles": "Nc1cc(NC=O)ccc1"}, {"compound_id": 3237477, "pref_name": "CYCLOBUTANE, METHYLENE-", "inchikey": "QIRVGKYPAOQVNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8/c1-5-3-2-4-5/h1-4H2", "smiles": "C=C1CCC1"}, {"compound_id": 3433765, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2,6-DIMETHOXYPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "MWGSISOEVWCPLW-VGMYHVDBSA-N", "inchi": "InChI=1S/C18H19ClN6O4/c1-28-13-4-3-5-14(29-2)16(13)22-23-18(25(26)27)17-20-8-9-24(17)11-12-6-7-15(19)21-10-12/h3-7,10,20H,8-9,11H2,1-2H3/b18-17+,23-22+", "smiles": "COc1cccc(OC)c1N=N\\C(=C/2\\NCCN2Cc3ccc(Cl)nc3)\\[N+](=O)[O-]"}, {"compound_id": 3223106, "pref_name": "1,2-DIHYDRO-1-PHENYLPYRIDAZINE-3,6-DIONE", "inchikey": "KJEBAQNNTMWJJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13)", "smiles": "O=c1[nH]n(c(=O)cc1)c1ccccc1"}, {"compound_id": 3443535, "pref_name": "2-HYDROXYBENZOIC ACID 2-METHYLPROPYL ESTER", "inchikey": "PTXDBYSCVQQBNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3", "smiles": "CC(C)COC(=O)c1ccccc1O"}, {"compound_id": 3249542, "pref_name": "PROPANEPEROXOIC ACID", "inchikey": "CZPZWMPYEINMCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O3/c1-2-3(4)6-5/h5H,2H2,1H3", "smiles": "CCC(=O)OO"}, {"compound_id": 3210530, "pref_name": "BENZYLTRICHLOROSILANE", "inchikey": "GONOPSZTUGRENK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7Cl3Si/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "Cl[Si](Cl)(Cl)CC=1C=CC=CC1"}, {"compound_id": 3453888, "pref_name": "1-BENZYL-2-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "AIWVZCGHGMLRDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2/c17-15-9-5-4-8-14(15)16-18-10-11-19(16)12-13-6-2-1-3-7-13/h1-9H,10-12H2", "smiles": "Clc1ccccc1C2=NCCN2Cc3ccccc3"}, {"compound_id": 3199120, "pref_name": "DECARBAMYLSAXITOXIN", "inchikey": "VRRIYZJUSNMZMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)", "smiles": "NC1=NC23C(N1)C(CO)N=C(N)N2CCC3(O)O"}, {"compound_id": 3221784, "pref_name": "2,3,4-TRICHLOROPHENOL", "inchikey": "HSQFVBWFPBKHEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3O/c7-3-1-2-4(10)6(9)5(3)8/h1-2,10H", "smiles": "Oc1ccc(Cl)c(Cl)c1Cl"}, {"compound_id": 3431784, "pref_name": "N-((1S,4R)-4-((2S,3S)-3-AMINO-4-((S)-3-FLUOROPYRROLIDIN-1-YL)-4-OXOBUTAN-2-YL)CYCLOHEXYL)-N-METHYLACETAMIDE", "inchikey": "BZFQBRSDORUYAB-YDMUCJKGSA-N", "inchi": "InChI=1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/t11-,13-,14-,15-,16-/m0/s1", "smiles": "C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@@H]2CC[C@H](CC2)N(C)C(=O)C"}, {"compound_id": 3431304, "pref_name": "(E)-1-(4-AMINOPHENYL)-3-(2,4-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "ZUQFGBMQBPDYSY-UXBLZVDNSA-N", "inchi": "InChI=1S/C17H17NO3/c1-20-15-9-5-13(17(11-15)21-2)6-10-16(19)12-3-7-14(18)8-4-12/h3-11H,18H2,1-2H3/b10-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(N)cc2)c(OC)c1"}, {"compound_id": 3247052, "pref_name": "ETHYL 3-(2-METHYL-5-PYRIDYL)-3-OXOPROPIONATE", "inchikey": "CSTIAWJADKPHBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-3-15-11(14)6-10(13)9-5-4-8(2)12-7-9/h4-5,7H,3,6H2,1-2H3", "smiles": "CCOC(=O)CC(=O)c1cnc(C)cc1"}, {"compound_id": 3222746, "pref_name": "METHYL 2,2,2-TRICHLOROACETIMIDATE", "inchikey": "OGBINJLTBZWRRB-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4Cl3NO/c1-8-2(7)3(4,5)6/h7H,1H3", "smiles": "ClC(Cl)(Cl)C(=N)OC"}, {"compound_id": 3236372, "pref_name": "5-(2-AMINOPROPYL)-O-PHENOL HYDROCHLORIDE", "inchikey": "XWLXNPMITZDCHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-7-3-4-9(5-8(2)11)6-10(7)12/h3-4,6,8,12H,5,11H2,1-2H3", "smiles": "[H+].[Cl-].CC(N)Cc1ccc(C)c(O)c1"}, {"compound_id": 3210810, "pref_name": "PENTRINITROL", "inchikey": "BRBAEHHXGZRCBK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9N3O10/c9-1-5(2-16-6(10)11,3-17-7(12)13)4-18-8(14)15/h9H,1-4H2", "smiles": "O=[N+]([O-])OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-]"}, {"compound_id": 3442084, "pref_name": "N'-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYL-N-(O-TOLYLOXYTHIO)BENZOHYDRAZIDE", "inchikey": "DBPBMXKHWGNIQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34N2O3S/c1-8-23-13-15-24(16-14-23)27(32)30(29(5,6)7)31(35-34-26-12-10-9-11-22(26)4)28(33)25-18-20(2)17-21(3)19-25/h9-19H,8H2,1-7H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2ccccc2C)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3458912, "pref_name": "4-(O-METHOXYPHENYL)-2-AMINOTHIAZOLE", "inchikey": "DVVAVWNGAFFCNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2OS/c1-13-9-5-3-2-4-7(9)8-6-14-10(11)12-8/h2-6H,1H3,(H2,11,12)", "smiles": "COc1ccccc1c2csc(N)n2"}, {"compound_id": 3258276, "pref_name": "CHLORPYRIFOS-METHYL OXON", "inchikey": "XCBOKUAJQWDYNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl3NO4P/c1-13-16(12,14-2)15-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3", "smiles": "CO[P](=O)(OC)Oc1nc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3260109, "pref_name": "3,4'-DIMETHYL-1,1'-BIPHENYL", "inchikey": "RBIDPZJTXCPESJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14/c1-11-6-8-13(9-7-11)14-5-3-4-12(2)10-14/h3-10H,1-2H3", "smiles": "Cc1ccc(cc1)c1cccc(C)c1"}, {"compound_id": 3218109, "pref_name": "P-(2-(DIMETHYLAMINO)ETHOXY)BENZALDEHYDE", "inchikey": "CBOKAZFQZOQTOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-12(2)7-8-14-11-5-3-10(9-13)4-6-11/h3-6,9H,7-8H2,1-2H3", "smiles": "CN(C)CCOc1ccc(C=O)cc1"}, {"compound_id": 3459011, "pref_name": "PHENYL 6-NITROBENZO[D]THIAZOL-2-YLCARBAMATE", "inchikey": "JNVAWQBACDYBEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9N3O4S/c18-14(21-10-4-2-1-3-5-10)16-13-15-11-7-6-9(17(19)20)8-12(11)22-13/h1-8H,(H,15,16,18)", "smiles": "[O-][N+](=O)c1ccc2nc(NC(=O)Oc3ccccc3)sc2c1"}, {"compound_id": 3446435, "pref_name": "4-PHENYL-2,7-DI(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDINE", "inchikey": "HVQMRXYZQLZLRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4/c1-4-10-19(11-5-1)21-18-23(28-16-8-3-9-17-28)26-24-20(21)12-13-22(25-24)27-14-6-2-7-15-27/h1,4-5,10-13,18H,2-3,6-9,14-17H2", "smiles": "C1CCN(CC1)c2ccc3c(cc(nc3n2)N4CCCCC4)c5ccccc5"}, {"compound_id": 3196869, "pref_name": "5-TERT-BUTYL-2-CYCLOPENTYL-M-CRESOL", "inchikey": "SERZLZFBVGSYLP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O/c1-11-9-13(16(2,3)4)10-14(17)15(11)12-7-5-6-8-12/h9-10,12,17H,5-8H2,1-4H3", "smiles": "OC=1C=C(C=C(C1C2CCCC2)C)C(C)(C)C"}, {"compound_id": 3459291, "pref_name": "METHYL-(2E)-2-(2-CARBAMOYLHYDRAZINYLIDENE)-4,6-BIS(4-FLUOROPHENYL)CYCLOHEX-3-ENE-1-CARBOXYLATE", "inchikey": "WAJOBFCGOZCGKK-XIEYBQDHSA-N", "inchi": "InChI=1S/C21H19F2N3O3/c1-29-20(27)19-17(13-4-8-16(23)9-5-13)10-14(11-18(19)25-26-21(24)28)12-2-6-15(22)7-3-12/h2-9,11,17,19H,10H2,1H3,(H3,24,26,28)/b25-18+", "smiles": "COC(=O)C1C(CC(=C/C/1=N\\NC(=O)N)c2ccc(F)cc2)c3ccc(F)cc3"}, {"compound_id": 3457060, "pref_name": "6-(CYCLOHEXYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "KQBYJUJCELCYJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3S2/c1-18(14,15)16-11-8-5-9-12(13-11)17-10-6-3-2-4-7-10/h5,8-10H,2-4,6-7H2,1H3", "smiles": "CS(=O)(=O)Oc1cccc(SC2CCCCC2)n1"}, {"compound_id": 3441754, "pref_name": "(2-CHLOROPHENYL)(HYDROXY)METHYLPHOSPHONIC ACID", "inchikey": "LZUSFIFHMFOUOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClO4P/c8-6-4-2-1-3-5(6)7(9)13(10,11)12/h1-4,7,9H,(H2,10,11,12)", "smiles": "OC(c1ccccc1Cl)P(=O)(O)O"}, {"compound_id": 3429839, "pref_name": "(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)(P-TOLYL)METHANONE", "inchikey": "VNCJQOGUEXSZJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O/c1-14-5-7-15(8-6-14)18(22)21-11-9-20(10-12-21)17-4-2-3-16(19)13-17/h2-8,13H,9-12H2,1H3", "smiles": "Cc1ccc(cc1)C(=O)N2CCN(CC2)c3cccc(Cl)c3"}, {"compound_id": 3427297, "pref_name": "(2R,3R,4S,5R)-2-(6-(2-CHLORO-6-FLUOROBENZYLTHIO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "AFCSRSLSUATDRN-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H16ClFN4O4S/c18-9-2-1-3-10(19)8(9)5-28-16-12-15(20-6-21-16)23(7-22-12)17-14(26)13(25)11(4-24)27-17/h1-3,6-7,11,13-14,17,24-26H,4-5H2/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4c(F)cccc4Cl)ncnc23"}, {"compound_id": 3460842, "pref_name": "21-O-TIGLOYLTHEASAPOGENOL-E-3-O-BETA-DGALACTOPYRANOSYL(1-2)BETA-D-XYLOPYRANOSYL(1-2)-ALPHA-LARABINOPYRANOSYL(1-3)-BETA-D-GLUCOPYRANOSIDURONIC ACID", "inchikey": "DXUDSUOEJDAPMD-IRTPQDLUSA-N", "inchi": "InChI=1S/C58H92O24/c1-11-25(2)76-47-28(20-59)57(9)27(18-52(47,3)4)26-12-13-33-53(5)16-15-35(54(6,24-61)32(53)14-17-55(33,7)56(26,8)19-34(57)64)77-51-45(82-58(10)46(71)39(68)38(67)31(21-60)81-58)42(41(70)43(79-51)48(72)73)78-50-44(37(66)30(63)23-75-50)80-49-40(69)36(65)29(62)22-74-49/h11-12,24,27-47,49-51,59-60,62-71H,13-23H2,1-10H3,(H,72,73)/b25-11+/t27-,28-,29+,30-,31+,32+,33+,34+,35?,36-,37-,38-,39-,40+,41-,42-,43-,44+,45+,46+,47-,49-,50-,51+,53-,54-,55+,56+,57+,58-/m0/s1", "smiles": "C\\C=C(/C)\\O[C@H]1[C@H](CO)[C@]2(C)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]6O[C@]9(C)O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)C(=O)O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C"}, {"compound_id": 3446277, "pref_name": "3-(4-BROMOPHENYL)-1-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZIN-2(4H)-YL)PHENYL)PROP-2-EN-1-ONE", "inchikey": "GHPQLOAPGQWPJH-CXUHLZMHSA-N", "inchi": "InChI=1S/C26H20BrN3O3S/c1-17-26-25(22-5-3-4-6-24(22)34(32,33)29(26)2)28-30(17)21-14-10-19(11-15-21)23(31)16-9-18-7-12-20(27)13-8-18/h3-16H,1-2H3/b16-9+", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)C(=O)\\C=C\\c5ccc(Br)cc5"}, {"compound_id": 3216522, "pref_name": "5'-HYDROXY-2 , 3 , 3' , 4 , 4'-PENTACHLOROBIPHENYL", "inchikey": "PBGSKHGHSJAIAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5O/c13-7-2-1-6(10(15)12(7)17)5-3-8(14)11(16)9(18)4-5/h1-4,18H", "smiles": "Oc1cc(cc(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl"}, {"compound_id": 3209672, "pref_name": "2,3,3-TRICHLORO-N-[2-HYDROXY-1-(HYDROXYMETHYL)-2-(4-NITROPHENYL)ETHYL]ACRYLAMIDE", "inchikey": "BYMMCVVSJVRBBG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11Cl3N2O5/c13-9(11(14)15)12(20)16-8(5-18)10(19)6-1-3-7(4-2-6)17(21)22/h1-4,8,10,18-19H,5H2,(H,16,20)", "smiles": "O=C(NC(CO)C(O)C1=CC=C(C=C1)[N+](=O)[O-])C(Cl)=C(Cl)Cl"}, {"compound_id": 3200434, "pref_name": "1-(1,3-DIPHENYLBUTYL)-3-ETHYLBENZENE", "inchikey": "RLZRRIOPWXPUDM-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-3-20-11-10-16-23(18-20)24(22-14-8-5-9-15-22)17-19(2)21-12-6-4-7-13-21/h4-16,18-19,24H,3,17H2,1-2H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=C(C2)CC)CC(C=3C=CC=CC3)C"}, {"compound_id": 3222293, "pref_name": "1(2H)-NAPHTHALENONE, OCTAHYDRO-4A-METHYL-, TRANS-", "inchikey": "RQHJLERDPUPXFD-ONGXEEELSA-N", "inchi": "InChI=1S/C11H18O/c1-11-7-3-2-5-9(11)10(12)6-4-8-11/h9H,2-8H2,1H3/t9-,11-/m0/s1", "smiles": "C[C@@]12CCCC[C@H]1C(CCC2)=O"}, {"compound_id": 3446316, "pref_name": "(S)-3-(3,4-DICHLOROPHENYL)-1-(3-HYDROXY-4-METHOXYPHENYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "VELUQFVYYSNSMF-LKXKKQBMSA-N", "inchi": "InChI=1S/C25H26Cl2N2O8/c1-25(2)36-22-21(34-4)20(35-23(22)37-25)16-11-19(31)29(12-5-7-14(26)15(27)9-12)24(32)28(16)13-6-8-18(33-3)17(30)10-13/h5-10,16,20-23,30H,11H2,1-4H3/t16-,20+,21-,22+,23+/m0/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(C(=O)N3c4ccc(OC)c(O)c4)c5ccc(Cl)c(Cl)c5"}, {"compound_id": 3221901, "pref_name": "SODIUM IONOPHORE X", "inchikey": "HZHADWCIBZZJNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C60H80O12/c1-17-65-49(61)33-69-53-37-21-39-27-46(58(8,9)10)29-41(54(39)70-34-50(62)66-18-2)23-43-31-48(60(14,15)16)32-44(56(43)72-36-52(64)68-20-4)24-42-30-47(59(11,12)13)28-40(55(42)71-35-51(63)67-19-3)22-38(53)26-45(25-37)57(5,6)7/h25-32H,17-24,33-36H2,1-16H3", "smiles": "CCOC(=O)COC1=C2CC3=CC(=CC(CC4=C(OCC(=O)OCC)C(CC5=C(OCC(=O)OCC)C(CC1=CC(=C2)C(C)(C)C)=CC(=C5)C(C)(C)C)=CC(=C4)C(C)(C)C)=C3OCC(=O)OCC)C(C)(C)C"}, {"compound_id": 3443456, "pref_name": "3-{2-({[(3-PHENYLPROPYL)THIO]ACETYL}AMINO)-4-[(E)-2-PHENYLVINYL]-1,3-THIAZOL-5-YL}PROPANAMIDE", "inchikey": "ZHOGMVPHPKGOEP-BUHFOSPRSA-N", "inchi": "InChI=1S/C25H27N3O2S2/c26-23(29)16-15-22-21(14-13-20-10-5-2-6-11-20)27-25(32-22)28-24(30)18-31-17-7-12-19-8-3-1-4-9-19/h1-6,8-11,13-14H,7,12,15-18H2,(H2,26,29)(H,27,28,30)/b14-13+", "smiles": "NC(=O)CCc1sc(NC(=O)CSCCCc2ccccc2)nc1\\C=C\\c3ccccc3"}, {"compound_id": 3447316, "pref_name": "(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-BUTAN-2-YL]-21',24'-DIHYDROXY-12'-{[(2R,4S,5S,6S)-4-METHOXY-6-METHYL-5-{[(2R,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXAN-2-YL]OXY}-5,11',13',22'-TETRAMETHYL-5,6-DIHYDRO-3',7',19'-TRIOXASPIRO[PYRAN-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONE", "inchikey": "RKYXQHCVWATIBU-KDCZHUHLSA-N", "inchi": "InChI=1S/C47H70O15/c1-10-23(2)41-26(5)16-17-46(62-41)21-32-19-31(61-46)15-14-25(4)40(24(3)12-11-13-30-22-55-43-36(48)27(6)18-33(44(52)58-32)47(30,43)53)59-35-20-34(54-9)42(29(8)56-35)60-45-39(51)38(50)37(49)28(7)57-45/h11-14,16-18,23-24,26,28-29,31-43,45,48-51,53H,10,15,19-22H2,1-9H3/b12-11+,25-14+,30-13+/t23-,24-,26-,28-,29-,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42-,43+,45+,46+,47+/m0/s1", "smiles": "CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C"}, {"compound_id": 3210260, "pref_name": "17-[2-[4-[6-(3-HYDROXYPYRROLIDIN-1-YL)-2-PYRROLIDIN-1-YLPYRIMIDIN-4-YL]PIPERAZIN-1-YL]ACETYL]-10,13,16-TRIMETHYL-6,7,8,12,14,15,16,17-OCTAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE", "inchikey": "KPYNFQOGMHAHOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H52N6O3/c1-25-20-31-29-7-6-26-21-27(45)8-11-37(26,2)30(29)9-12-38(31,3)35(25)32(47)24-41-16-18-42(19-17-41)33-22-34(44-15-10-28(46)23-44)40-36(39-33)43-13-4-5-14-43/h8-9,11,21-22,25,28-29,31,35,46H,4-7,10,12-20,23-24H2,1-3H3", "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC2(C)C1C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCC(C1)O"}, {"compound_id": 2320252, "pref_name": "TERN-101", "inchikey": "RPVDFHPBGBMWID-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35)", "smiles": "Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21"}, {"compound_id": 3261316, "pref_name": "1-[1,2,2(OR 1,5,5)-TRIMETHYL-3-CYCLOHEXEN-1-YL]ETHAN-1-ONE", "inchikey": "CZOCBPIZYNGNQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-9(12)11(4)8-6-5-7-10(11,2)3/h5,7H,6,8H2,1-4H3", "smiles": "CC(=O)C1(C)CCC=CC1(C)C"}, {"compound_id": 3211181, "pref_name": "BENZENE-1,2,3-TRIYL TRIACETATE", "inchikey": "AQGLTPNHAAVOKN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O6/c1-7(13)16-10-5-4-6-11(17-8(2)14)12(10)18-9(3)15/h4-6H,1-3H3", "smiles": "O=C(OC1=CC=CC(OC(=O)C)=C1OC(=O)C)C"}, {"compound_id": 3211566, "pref_name": "3-METHYLCYCLOPENTADECAN-1-OL.", "inchikey": "GVPGXFIINYYZAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15-17H,2-14H2,1H3", "smiles": "CC1CCCCCCCCCCCCC(O)C1"}, {"compound_id": 3247186, "pref_name": "2-[(1,1-DIMETHYLETHYL)[3-(DODECYLOXY)-2-HYDROXYPROPYL]AMINO]ETHYL METHACRYLATE HYDROCHLORIDE", "inchikey": "WSMHGDURJJQEKK-UHFFFAOYSA-N", "inchi": "InChI=1/C25H49NO4.ClH/c1-7-8-9-10-11-12-13-14-15-16-18-29-21-23(27)20-26(25(4,5)6)17-19-30-24(28)22(2)3;/h23,27H,2,7-21H2,1,3-6H3;1H", "smiles": "Cl.O=C(OCCN(CC(O)COCCCCCCCCCCCC)C(C)(C)C)C(=C)C"}, {"compound_id": 3255494, "pref_name": "1,2-ETHANEDIAMINE, N,N-DIETHYL-N',N'-DIMETHYL-", "inchikey": "YUKZJEQIDOFUPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2/c1-5-10(6-2)8-7-9(3)4/h5-8H2,1-4H3", "smiles": "CCN(CC)CCN(C)C"}, {"compound_id": 3210001, "pref_name": "2,2'-((2-(DODECYLOXY)ETHYL)IMINO)BISETHANOL", "inchikey": "HBHLHEJVEMYNOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-17-22-18-14-19(12-15-20)13-16-21/h20-21H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCOCCN(CCO)CCO"}, {"compound_id": 3457327, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-3,5-DIMETHYLBENZENE SULFONAMIDE", "inchikey": "YSWLICGXMUTHGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28FN3O5S/c1-16-13-17(2)15-21(14-16)34(31,32)27-19-7-9-24(10-8-19)22(29)28(23(30)26-24)11-12-33-20-5-3-18(25)4-6-20/h3-6,13-15,19,27H,7-12H2,1-2H3,(H,26,30)", "smiles": "Cc1cc(C)cc(c1)S(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc4ccc(F)cc4)C3=O"}, {"compound_id": 3217267, "pref_name": "UK-416244", "inchikey": "QIWQQMZFTOCFGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O3S2/c1-12-9-14(5-8-17(12)23-4)22-16-7-6-15(24(18,20)21)10-13(16)11-19(2)3/h5-10H,11H2,1-4H3,(H2,18,20,21)", "smiles": "CC1=C(C=CC(=C1)OC2=C(C=C(C=C2)S(=O)(=O)N)CN(C)C)SC"}, {"compound_id": 3226946, "pref_name": "DISODIUM [(DODECYLOXY)SULPHONYL]SUCCINATE", "inchikey": "RIDICOKGYAHGRG-UHFFFAOYSA-L", "inchi": "InChI=1/C16H30O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-23-24(21,22)14(16(19)20)13-15(17)18;;/h14H,2-13H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])CC(C(=O)[O-])S(=O)(=O)OCCCCCCCCCCCC"}, {"compound_id": 3427482, "pref_name": "N-(3-CYANOPHENYLCARBAMOTHIOYL)-2-(2,6-DICHLOROPHENYL)ACETIMIDAMIDE ", "inchikey": "BYXJWTFTDZEPEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N4S/c17-13-5-2-6-14(18)12(13)8-15(20)22-16(23)21-11-4-1-3-10(7-11)9-19/h1-7H,8H2,(H3,20,21,22,23)", "smiles": "Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2cccc(c2)C#N"}, {"compound_id": 3451383, "pref_name": "2-(4-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANAMIDO)-PHENYL)ACETICACID", "inchikey": "APWAKPSEYHWMHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21NO4/c1-14(16-5-6-18-13-20(27-2)10-7-17(18)12-16)22(26)23-19-8-3-15(4-9-19)11-21(24)25/h3-10,12-14H,11H2,1-2H3,(H,23,26)(H,24,25)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)Nc3ccc(CC(=O)O)cc3"}, {"compound_id": 3217177, "pref_name": "2-(HYDROXYMETHYL)-2-(((1-OXOHEPTYL)OXY)METHYL)PROPANE-1,3-DIYL BISHEPTANOATE", "inchikey": "BXKGEHTYSZRXRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H48O7/c1-4-7-10-13-16-23(28)31-20-26(19-27,21-32-24(29)17-14-11-8-5-2)22-33-25(30)18-15-12-9-6-3/h27H,4-22H2,1-3H3", "smiles": "CCCCCCC(=O)OCC(CO)(COC(=O)CCCCCC)COC(=O)CCCCCC"}, {"compound_id": 3213859, "pref_name": "1-BUTANOL, 4,4'-[1,4-BUTANEDIYLBIS(OXY)]BIS-", "inchikey": "YVOJURUGJXVFMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O4/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14/h13-14H,1-12H2", "smiles": "C(CCOCCCCOCCCCO)CO"}, {"compound_id": 3210134, "pref_name": "1H-INDOLE, 2,3-DIHYDRO-1,3,3-TRIMETHYL-2-[[(4-METHYLPHENYL)AZO]METHYLENE]-", "inchikey": "QVORMTIMKWYLIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3/c1-14-9-11-15(12-10-14)21-20-13-18-19(2,3)16-7-5-6-8-17(16)22(18)4/h5-13H,1-4H3/b18-13+,21-20+", "smiles": "CN1c2ccccc2C(C)(C)/C/1=CN=Nc1ccc(C)cc1"}, {"compound_id": 3199774, "pref_name": "SETIPAFANT", "inchikey": "DDJKTQDAEYPACV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClN6O2S/c1-15-30-31-22-13-28-24(18-5-3-4-6-20(18)27)23-19-11-12-32(14-21(19)36-25(23)33(15)22)26(34)29-16-7-9-17(35-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,29,34)", "smiles": "COc1ccc(NC(=O)N2CCc3c(C2)sc4n5c(C)nnc5CN=C(c6ccccc6Cl)c34)cc1"}, {"compound_id": 3200285, "pref_name": "1-HYDROXYDECAN-3-ONE", "inchikey": "XDFCZUMLNOYOCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-10(12)8-9-11/h11H,2-9H2,1H3", "smiles": "CCCCCCCC(=O)CCO"}, {"compound_id": 3248134, "pref_name": "CYCLOBUTANECARBONYL CHLORIDE", "inchikey": "JFWMYCVMQSLLOO-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7ClO/c6-5(7)4-2-1-3-4/h4H,1-3H2", "smiles": "O=C(Cl)C1CCC1"}, {"compound_id": 3196434, "pref_name": "ISOOCTADECAN-1-AL", "inchikey": "TVKFVQITCQGSIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h17-18H,3-16H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCCCCCC=O"}, {"compound_id": 3240967, "pref_name": "BENZOIC ACID, 3,4-BIS(ACETYLOXY)-", "inchikey": "FJVSTYFZOUSZCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)", "smiles": "CC(=O)Oc1c(OC(=O)C)cc(cc1)C(=O)[O-]"}, {"compound_id": 3207612, "pref_name": "2-[ETHYL[3-METHYL-4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]ETHANOL", "inchikey": "VIPATEVXXXQLLF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H20N4O3/c1-3-20(10-11-22)16-8-9-17(13(2)12-16)19-18-14-4-6-15(7-5-14)21(23)24/h4-9,12,22H,3,10-11H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2C)N(CC)CCO)C=C1"}, {"compound_id": 3443200, "pref_name": "(E)-1-(3-AMINO-4-METHOXYPHENYL)-3-(2,5-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "UYOZXDXYQJBXAI-QPJJXVBHSA-N", "inchi": "InChI=1S/C18H19NO4/c1-21-14-6-9-17(22-2)13(10-14)4-7-16(20)12-5-8-18(23-3)15(19)11-12/h4-11H,19H2,1-3H3/b7-4+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2ccc(OC)c(N)c2)c1"}, {"compound_id": 3235726, "pref_name": "PHENERIDINE", "inchikey": "IUNKCJPURQMGKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO2/c1-2-25-21(24)22(20-11-7-4-8-12-20)14-17-23(18-15-22)16-13-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3", "smiles": "CCOC(=O)C1(CCN(CCc2ccccc2)CC1)c3ccccc3"}, {"compound_id": 3257517, "pref_name": "1-(P-TOLYL)CYCLOPROPANECARBOXYLIC ACID", "inchikey": "AYUGAOYMYXSOKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-8-2-4-9(5-3-8)11(6-7-11)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)", "smiles": "Cc1ccc(cc1)C1(CC1)C(=O)O"}, {"compound_id": 3239478, "pref_name": "3-[2-HYDROXY-3-(4-NONYLPHENOXY)PROPOXY]PROPANE-1,2-DIOL", "inchikey": "NPQZNYMAMRLSCW-UHFFFAOYSA-N", "inchi": "InChI=1/C21H36O5/c1-2-3-4-5-6-7-8-9-18-10-12-21(13-11-18)26-17-20(24)16-25-15-19(23)14-22/h10-13,19-20,22-24H,2-9,14-17H2,1H3", "smiles": "OCC(O)COCC(O)COC1=CC=C(C=C1)CCCCCCCCC"}, {"compound_id": 3226609, "pref_name": "C13-SAS", "inchikey": "KTVQXHPSFBSSTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O3S/c1-3-5-7-8-10-12-13(17(14,15)16)11-9-6-4-2/h13H,3-12H2,1-2H3,(H,14,15,16)", "smiles": "O=S(O)(=O)C(CCCCC)CCCCCCC"}, {"compound_id": 3443199, "pref_name": "(E)-3-(2,5-DIMETHOXYPHENYL)-1-(4-METHOXY-3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "OAYAAEFUMGIMPA-QPJJXVBHSA-N", "inchi": "InChI=1S/C18H17NO6/c1-23-14-6-9-17(24-2)13(10-14)4-7-16(20)12-5-8-18(25-3)15(11-12)19(21)22/h4-11H,1-3H3/b7-4+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2ccc(OC)c(c2)[N+](=O)[O-])c1"}, {"compound_id": 3442343, "pref_name": "OBLONGANOSIDE M", "inchikey": "SLDDOPKHRWHRBZ-PRKVZQOTSA-N", "inchi": "InChI=1S/C41H66O14/c1-36(2)13-15-41(35(51)55-34-31(49)29(47)28(46)22(17-42)53-34)16-14-39(5)20(26(41)32(36)50)7-8-24-37(3)11-10-25(54-33-30(48)27(45)21(44)18-52-33)38(4,19-43)23(37)9-12-40(24,39)6/h7,21-34,42-50H,8-19H2,1-6H3/t21-,22-,23-,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34+,37+,38+,39-,40-,41+/m1/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O"}, {"compound_id": 3447536, "pref_name": "1-[(2,3-DIMETHYLQUINOXALIN-6-YL N1,N4-DIOXIDE)METHYLIDENE]-4-(2-PHENYLETHYL)SEMICARBAZIDE", "inchikey": "OXLWPIKBYMPMBZ-LPYMAVHISA-N", "inchi": "InChI=1S/C20H21N5O3/c1-14-15(2)25(28)19-12-17(8-9-18(19)24(14)27)13-22-23-20(26)21-11-10-16-6-4-3-5-7-16/h3-9,12-13H,10-11H2,1-2H3,(H2,21,23,26)/b22-13+", "smiles": "Cc1c(C)[n+]([O-])c2cc(\\C=N\\NC(=O)NCCc3ccccc3)ccc2[n+]1[O-]"}, {"compound_id": 3436870, "pref_name": "3-CHLORO-2',4',6'-TRIHYDROXYCHALCONE", "inchikey": "ZJHXRNBTIZGWGX-SNAWJCMRSA-N", "inchi": "InChI=1S/C15H11ClO4/c16-10-3-1-2-9(6-10)4-5-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,17,19-20H/b5-4+", "smiles": "Oc1cc(O)c(C(=O)\\C=C\\c2cccc(Cl)c2)c(O)c1"}, {"compound_id": 3430833, "pref_name": "ISOVITEXIN", "inchikey": "MYXNWGACZJSMBT-VJXVFPJBSA-N", "inchi": "InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)cc4"}, {"compound_id": 3215197, "pref_name": "1,1'-OXYBIS[2,3,4,5,6-PENTABROMOBENZENE] (BDE 209)", "inchikey": "WHHGLZMJPXIBIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22", "smiles": "Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br"}, {"compound_id": 3260457, "pref_name": "CANNABIGEROLIC ACID", "inchikey": "SEEZIOZEUUMJME-FOWTUZBSSA-N", "inchi": "InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+", "smiles": "CCCCCC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)CCC=C(C)C)O"}, {"compound_id": 3236811, "pref_name": "4-PHENOXYBUTYRIC ACID", "inchikey": "YKYVPFIBWVQZCE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)", "smiles": "O=C(O)CCCOC=1C=CC=CC1"}, {"compound_id": 3224691, "pref_name": "ERGOCRISTINE", "inchikey": "HEFIYUQVAZFDEE-MKTPKCENSA-N", "inchi": "InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1", "smiles": "CC(C)C1(NC(=O)C2CN(C)C3Cc4c[nH]c5cccc(C3=C2)c45)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O"}, {"compound_id": 3245312, "pref_name": "[(1S,4R)-4-(2-AMINO-6-CHLORO-9H-PURIN-9-YL)CYCLOPENT-2-EN-1-YL]METHANOL--HYDROGEN CHLORIDE (1/1)", "inchikey": "VZJFPECAPXUELG-HHQFNNIRSA-N", "inchi": "InChI=1S/C11H12ClN5O/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18/h1-2,5-7,18H,3-4H2,(H2,13,15,16)/t6-,7-/m0/s1", "smiles": "Cl.NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(Cl)=N1"}, {"compound_id": 3210270, "pref_name": "2-PROPEN-1-ONE, 3-(2,5-DIHYDRO-1H-PYRROL-1-YL)-1", "inchikey": "QECAKYKTTYQVKX-RMKNXTFCSA-N", "inchi": "InChI=1S/C16H19NO4/c1-19-14-10-12(11-15(20-2)16(14)21-3)13(18)6-9-17-7-4-5-8-17/h4-6,9-11H,7-8H2,1-3H3/b9-6+", "smiles": "COc1cc(cc(OC)c1OC)C(=O)C=CN2CC=CC2"}, {"compound_id": 3450430, "pref_name": "5-CHLORO-2-((4-CHLOROPHENOXY)METHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "VMHZZHQOEFROEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2NO3/c16-9-4-6-10(7-5-9)20-8-13-18-12-3-1-2-11(17)14(12)15(19)21-13/h1-7H,8H2", "smiles": "Clc1ccc(OCC2=Nc3cccc(Cl)c3C(=O)O2)cc1"}, {"compound_id": 3257203, "pref_name": "6-[1-(1-METHYLETHYL)ALLYL]CYCLOHEX-2-ENE-1-CARBALDEHYDE", "inchikey": "LIWODPOWBUCDSS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-4-12(10(2)3)13-8-6-5-7-11(13)9-14/h4-5,7,9-13H,1,6,8H2,2-3H3", "smiles": "O=CC1C=CCCC1C(C=C)C(C)C"}, {"compound_id": 3454420, "pref_name": "N-(1-(2-CHLOROPHENYL)ETHYL)-2-CYANO-3,3-DIMETHYLBUTANAMIDE", "inchikey": "LZAOKPWXKNGMSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN2O/c1-10(11-7-5-6-8-13(11)16)18-14(19)12(9-17)15(2,3)4/h5-8,10,12H,1-4H3,(H,18,19)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C)c1ccccc1Cl"}, {"compound_id": 3251365, "pref_name": "2,2'-((9,10-DIHYDRO-4,5-DINITRO-9,10-DIOXO-1,8-ANTHRACENEDIYL)DIIMINO)BIS(2-OXOACETIC) ACID", "inchikey": "NRVYXLNULGMYPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H8N4O12/c23-13-9-5(19-15(25)17(27)28)1-3-7(21(31)32)11(9)14(24)12-8(22(33)34)4-2-6(10(12)13)20-16(26)18(29)30/h1-4H,(H,19,25)(H,20,26)(H,27,28)(H,29,30)", "smiles": "OC(=O)C(=O)Nc1c2C(=O)c3c(NC(=O)C(=O)O)ccc(c3C(=O)c2c(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3226660, "pref_name": "5,6-DIHYDRO-2H-PYRAN-3-METHANOL", "inchikey": "LIDHMZQWCDKALW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c7-4-6-2-1-3-8-5-6/h2,7H,1,3-5H2", "smiles": "OCC1=CCCOC1"}, {"compound_id": 3260840, "pref_name": "4-DECANOYLOXYBENZOIC ACID", "inchikey": "QTMHHQFADWIZCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O4/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h10-13H,2-9H2,1H3,(H,19,20)", "smiles": "CCCCCCCCCC(=O)Oc1ccc(cc1)C(O)=O"}, {"compound_id": 3246808, "pref_name": "3-(BENZOYLAMINO)-2-METHYLPROPIONIC ACID", "inchikey": "CCEBPEVKSYSXIR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO3/c1-8(11(14)15)7-12-10(13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)(H,14,15)", "smiles": "O=C(O)C(C)CNC(=O)C=1C=CC=CC1"}, {"compound_id": 3255626, "pref_name": "3-METHYLGLUTARYLCARNITINE", "inchikey": "HFCPFJNSBPQJDP-UHFFFAOYSA-O", "inchi": "InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p+1", "smiles": "CC(CC([O-])=O)CC(=O)OC(CC(O)=O)C[N+](C)(C)C"}, {"compound_id": 3253155, "pref_name": "(20-ETHYL-7,8,14-TRIHYDROXY-1,6,16-TRIMETHOXYACONITAN-4-YL)METHYL 2-(3-METHYL-2,5-DIOXOPYRROLIDIN-1-YL)BENZOATE (DEACETYLNUDICAULINE)", "inchikey": "GFWYSOWSJXKFFQ-ITNXDDNLSA-N", "inchi": "InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,40,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,27-,28+,29-,32?,33-,34+,35-,36+/m0/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C"}, {"compound_id": 3452419, "pref_name": "3-(2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)ACETAMIDO)BENZOIC ACID", "inchikey": "XFQXWICQPYLELC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O3S/c20-14(17-11-5-3-4-10(8-11)15(21)22)9-23-16-18-12-6-1-2-7-13(12)19-16/h1-8H,9H2,(H,17,20)(H,18,19)(H,21,22)", "smiles": "OC(=O)c1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1"}, {"compound_id": 3229148, "pref_name": "BENZENE, 1,2,3-TRIMETHOXY-", "inchikey": "CRUILBNAQILVHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3", "smiles": "COc1cccc(OC)c1OC"}, {"compound_id": 3219748, "pref_name": "[CARBONATO(2-)]TETRAHYDROXYTRINICKEL", "inchikey": "ATYNVYNPWGEMMI-UHFFFAOYSA-H", "inchi": "InChI=1S/CH2O3.3Ni.4H2O/c2-1(3)4;;;;;;;/h(H2,2,3,4);;;;4*1H2/q;3*+2;;;;/p-6", "smiles": "[Ni++].O[Ni]O.O[Ni]O.[O-]C([O-])=O"}, {"compound_id": 3225021, "pref_name": "CHLORPHENOXAMIDE", "inchikey": "KKHPNPMTPORSQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3", "smiles": "CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1"}, {"compound_id": 3249995, "pref_name": "PROPYLENE DINITRATE", "inchikey": "PSXCGTLGGVDWFU-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3/t3-/m1/s1", "smiles": "CC(CO[N+](=O)[O-])O[N+](=O)[O-]"}, {"compound_id": 3451954, "pref_name": "N2-(4-(BENZO[D]OXAZOL-2-YL)PHENYL)-6-CHLORO-N4-(4-FLUOROPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "QBTDKVYBPZLHBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14ClFN6O/c23-20-28-21(30-22(29-20)26-16-11-7-14(24)8-12-16)25-15-9-5-13(6-10-15)19-27-17-3-1-2-4-18(17)31-19/h1-12H,(H2,25,26,28,29,30)", "smiles": "Fc1ccc(Nc2nc(Cl)nc(Nc3ccc(cc3)c4oc5ccccc5n4)n2)cc1"}, {"compound_id": 3246178, "pref_name": "1,2-ETHANEDIAMINE, N'-(2-AMINOETHYL)-N,N-DIETHYL-", "inchikey": "CEFDTSBDWYXVHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H21N3/c1-3-11(4-2)8-7-10-6-5-9/h10H,3-9H2,1-2H3", "smiles": "CCN(CC)CCNCCN"}, {"compound_id": 3434814, "pref_name": "BIS(N'-(2,6-DIFLUOROBENZOYL)-N-(4-(TRIFLUOROMETHOXY)PHENYL)UREA)SULFIDE", "inchikey": "XIUAUADVNKOPAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H16F10N4O6S/c31-19-3-1-4-20(32)23(19)25(45)41-27(47)43(15-7-11-17(12-8-15)49-29(35,36)37)51-44(16-9-13-18(14-10-16)50-30(38,39)40)28(48)42-26(46)24-21(33)5-2-6-22(24)34/h1-14H,(H,41,45,47)(H,42,46,48)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(SN(C(=O)NC(=O)c2c(F)cccc2F)c3ccc(OC(F)(F)F)cc3)c4ccc(OC(F)(F)F)cc4"}, {"compound_id": 3246870, "pref_name": "BUTYL-N-(4-HYDROXYBUTYL)NITROSAMINE", "inchikey": "DIKPQFXYECAYPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2O2/c1-2-3-6-10(9-12)7-4-5-8-11/h11H,2-8H2,1H3", "smiles": "CCCCN(CCCCO)N=O"}, {"compound_id": 3212370, "pref_name": "DODECANOIC ACID", "inchikey": "POULHZVOKOAJMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)", "smiles": "CCCCCCCCCCCC(O)=O"}, {"compound_id": 3257890, "pref_name": "1,4-HEXADIENE", "inchikey": "PRBHEGAFLDMLAL-GQCTYLIASA-N", "inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+", "smiles": "C/C=C/CC=C"}, {"compound_id": 3213530, "pref_name": "3-METHYLNONANE", "inchikey": "PLZDDPSCZHRBOY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22/c1-4-6-7-8-9-10(3)5-2/h10H,4-9H2,1-3H3", "smiles": "CCCCCCC(C)CC"}, {"compound_id": 3246499, "pref_name": "MALONAMIC ACID", "inchikey": "CGJMROBVSBIBKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)", "smiles": "NC(=O)CC(=O)O"}, {"compound_id": 3431230, "pref_name": "4-(5-CHLORO-3-PHENYL-1H-INDOL-2-YL)BENZENESULFONAMIDE", "inchikey": "TVBPGLLMHWPJSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN2O2S/c21-15-8-11-18-17(12-15)19(13-4-2-1-3-5-13)20(23-18)14-6-9-16(10-7-14)26(22,24)25/h1-12,23H,(H2,22,24,25)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2[nH]c3ccc(Cl)cc3c2c4ccccc4"}, {"compound_id": 3237599, "pref_name": "C15-LAS M=9, N=5", "inchikey": "UUVZUCOHJPEGJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O3S/c1-3-5-7-8-9-10-12-14-19(13-11-6-4-2)20-15-17-21(18-16-20)25(22,23)24/h15-19H,3-14H2,1-2H3,(H,22,23,24)", "smiles": "OS(=O)(C1=CC=C(C=C1)C(CCCCC)CCCCCCCCC)=O"}, {"compound_id": 3450527, "pref_name": "7-CHLORO-4-(3-CHLORO-4-FLUOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "JXWSHHDGTRICSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2FNO/c15-10-2-3-11-9(5-10)7-19-18-14(11)8-1-4-13(17)12(16)6-8/h1-6H,7H2", "smiles": "Fc1ccc(cc1Cl)C2=NOCc3cc(Cl)ccc23"}, {"compound_id": 3426625, "pref_name": "DIMETHYLFORMAMIDE", "inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3", "smiles": "CN(C)C=O"}, {"compound_id": 3258288, "pref_name": "LAURETH-7 CARBOXYLIC ACID", "inchikey": "OUNZARDETXBPIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14-20-15-16(17)18/h2-15H2,1H3,(H,17,18)", "smiles": "CCCCCCCCCCCCOCCOCC(O)=O"}, {"compound_id": 3224755, "pref_name": "SODIUM (5ALPHA,6ALPHA,9ALPHA)-3-METHOXY-17-(~2~H_3_)METHYL-7,8-DIDEHYDRO-4,5-EPOXYMORPHINAN-6-YL (3XI)-BETA-D-RIBO-HEXOPYRANOSIDURONATE", "inchikey": "CRWVOYRJXPDBPM-HSCJLHHPSA-N", "inchi": "InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1", "smiles": "COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@@H]5Oc1c2[C@]45CCN3C"}, {"compound_id": 3260634, "pref_name": "OCTASODIUM 7,7'-[(2,2'-DISULPHONATO[1,1'-BIPHENYL]-4,4'-DIYL)BIS[IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO[2-(CARBAMOYLAMINO)]-4,1-PHENYLENE]AZO]]BIS(NAPHTHALENE-1,3,6-TRISULPHONATE)", "inchikey": "QQLRAOUUQHSXIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H38Cl2N18O26S8/c53-45-63-49(57-23-3-7-33(35(13-23)61-47(55)73)69-71-37-19-31-21(11-43(37)105(93,94)95)9-27(99(75,76)77)17-41(31)103(87,88)89)67-51(65-45)59-25-1-5-29(39(15-25)101(81,82)83)30-6-2-26(16-40(30)102(84,85)86)60-52-66-46(54)64-50(68-52)58-24-4-8-34(36(14-24)62-48(56)74)70-72-38-20-32-22(12-44(38)106(96,97)98)10-28(100(78,79)80)18-42(32)104(90,91)92/h1-20H,(H3,55,61,73)(H3,56,62,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,57,59,63,65,67)(H2,58,60,64,66,68)", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3ccc(c4ccc(Nc5nc(Cl)nc(Nc6ccc(N=Nc7cc8c(cc(cc8[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc7[S]([O-])(=O)=O)c(NC(N)=O)c6)n5)cc4[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)n2)ccc1N=Nc9cc%10c(cc(cc%10[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc9[S]([O-])(=O)=O"}, {"compound_id": 3248086, "pref_name": "1,9-NONANEDIAMINE, 5-METHYL-", "inchikey": "MBRGOFWKNLPACT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2/c1-10(6-2-4-8-11)7-3-5-9-12/h10H,2-9,11-12H2,1H3", "smiles": "CC(CCCCN)CCCCN"}, {"compound_id": 3224853, "pref_name": "2,4,8,10-TETRAOXASPIRO[5.5]UNDECANE-3,9-DIPROPANENITRILE", "inchikey": "BNAMIPLIODPZLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O4/c14-5-1-3-11-16-7-13(8-17-11)9-18-12(19-10-13)4-2-6-15/h11-12H,1-4,7-10H2/t11-,12-,13-/m1/s1", "smiles": "N#CCCC1OCC2(CO1)COC(CCC#N)OC2"}, {"compound_id": 3214479, "pref_name": "5-ISOPROPYL-O-TOLYL ACETATE", "inchikey": "OXZSUQJHKQOGOK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3", "smiles": "O=C(OC1=CC(=CC=C1C)C(C)C)C"}, {"compound_id": 3435607, "pref_name": "(E)-METHYL 2-(METHOXYIMINO)-2-(2-((3-(4-METHOXYPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACETATE", "inchikey": "KYAKYTFTBNSVRI-NJNXFGOHSA-N", "inchi": "InChI=1S/C23H25N3O5/c1-15-20(16-10-12-18(28-3)13-11-16)24-26(2)22(15)31-14-17-8-6-7-9-19(17)21(25-30-5)23(27)29-4/h6-13H,14H2,1-5H3/b25-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(OC)cc3"}, {"compound_id": 3224035, "pref_name": "2-PROPANAMINE, N-CHLORO-", "inchikey": "IVXCVROGNYFLEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8ClN/c1-3(2)5-4/h3,5H,1-2H3", "smiles": "CC(C)NCl"}, {"compound_id": 3212296, "pref_name": "2,4(1H,3H)-PYRIMIDINEDIONE, 6-AMINO-", "inchikey": "LNDZXOWGUAIUBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)", "smiles": "Nc1cc(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3215712, "pref_name": "N-ETHYLPERFLUOROOCTANESULFONAMIDE", "inchikey": "CCEKAJIANROZEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3", "smiles": "FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)NCC"}, {"compound_id": 3239283, "pref_name": "7H-DIBENZ[F,IJ]ISOQUINOLIN-7-ONE, 4-(CYCLOHEXYLAMINO)-2-METHYL-", "inchikey": "SUVPVSBKLBGBFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O/c1-14-13-19-16-9-5-6-10-17(16)23(26)18-11-12-20(22(24-14)21(18)19)25-15-7-3-2-4-8-15/h5-6,9-13,15,25H,2-4,7-8H2,1H3", "smiles": "Cc1nc2c(NC3CCCCC3)ccc3c2c(c1)c1c(cccc1)C3=O"}, {"compound_id": 3442918, "pref_name": "4-CHLORO-N-(NAPHTHALEN-1-YLMETHYLENE)ANILINE", "inchikey": "ASAPLFOBFRHPOI-UNOMPAQXSA-N", "inchi": "InChI=1S/C17H12ClN/c18-15-8-10-16(11-9-15)19-12-14-6-3-5-13-4-1-2-7-17(13)14/h1-12H/b19-12-", "smiles": "Clc1ccc(cc1)\\N=C/c2cccc3ccccc23"}, {"compound_id": 3237982, "pref_name": "1,2,3,4,6,7,8,9-OBDF (OCTAFURAN)", "inchikey": "JRDWDRVPBYIYGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12Br8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15", "smiles": "Brc1c(Br)c(Br)c2c(oc3c(Br)c(Br)c(Br)c(Br)c23)c1Br"}, {"compound_id": 3201923, "pref_name": "N-METHYLGUANIDINE", "inchikey": "CHJJGSNFBQVOTG-UHFFFAOYSA-N", "inchi": "InChI=1/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)", "smiles": "N=C(N)NC"}, {"compound_id": 3215942, "pref_name": "4-PYRIDINECARBOXYLIC ACID, METHYL ESTER", "inchikey": "OLXYLDUSSBULGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3", "smiles": "COC(=O)C1=CC=NC=C1"}, {"compound_id": 3221367, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-5-CHLORO-", "inchikey": "QIHMGEKACAOTPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClNO2/c15-9-5-1-3-7-11(9)13(17)8-4-2-6-10(16)12(8)14(7)18/h1-6H,16H2", "smiles": "Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O"}, {"compound_id": 3209239, "pref_name": "TRICETYL PHOSPHATE", "inchikey": "KENFVQBKAYNBKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H99O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-50-53(49,51-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)52-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCO[P](=O)(OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC"}, {"compound_id": 3243574, "pref_name": "(4-AMINOPHENYL)NAPHTHYLKETONE", "inchikey": "UGSYXNDKIWVIRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO/c18-14-10-8-13(9-11-14)17(19)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,18H2", "smiles": "Nc1ccc(cc1)C(=O)c1cccc2ccccc12"}, {"compound_id": 3227366, "pref_name": "1,2-EPOXYCYCLOOCTANE", "inchikey": "MELPJGOMEMRMPL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c1-2-4-6-8-7(9-8)5-3-1/h7-8H,1-6H2", "smiles": "O1C2CCCCCCC12"}, {"compound_id": 3222444, "pref_name": "C10 ALKYL AMIDOPROPYLBETAINE", "inchikey": "CBQMBRMHGPGYES-UHFFFAOYSA-O", "inchi": "InChI=1S/C18H36N2O3/c1-4-5-6-7-8-9-10-11-13-17(21)19-14-12-15-20(2,3)16-18(22)23/h4-16H2,1-3H3,(H-,19,21,22,23)/p+1", "smiles": "CCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O"}, {"compound_id": 2126009, "pref_name": "BLEOMYCIN", "inchikey": "OYVAGSVQBOHSSS-UAPAGMARSA-O", "inchi": "InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1", "smiles": "Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1"}, {"compound_id": 3198105, "pref_name": "ISOHEXACOSANOL", "inchikey": "XCAKLCDEUPZJOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O/c1-26(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27/h26-27H,3-25H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCCCCCCCCCCCCCCO"}, {"compound_id": 3258711, "pref_name": "BIS(3-PHENYLPROPYL) PHTHALATE", "inchikey": "YCPGFFUNLDSSRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26O4/c27-25(29-19-9-15-21-11-3-1-4-12-21)23-17-7-8-18-24(23)26(28)30-20-10-16-22-13-5-2-6-14-22/h1-8,11-14,17-18H,9-10,15-16,19-20H2", "smiles": "O=C(OCCCc1ccccc1)c1c(cccc1)C(=O)OCCCc1ccccc1"}, {"compound_id": 3253635, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 16 EO ", "inchikey": "DREOMNYRDQHKPV-OUKQBFOZSA-N", "inchi": "InChI=1S/C50H101NO16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-52-21-23-54-25-27-56-29-31-58-33-35-60-37-39-62-41-43-64-45-47-66-49-50-67-48-46-65-44-42-63-40-38-61-36-34-59-32-30-57-28-26-55-24-22-53-20-18-51/h12-13H,2-11,14-51H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3441028, "pref_name": "METHYL 3-(3,4-DIMETHOXYPHENYL)PROPANOATE", "inchikey": "VSWFXSSYWWNFNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4,6,8H,5,7H2,1-3H3", "smiles": "COC(=O)CCc1ccc(OC)c(OC)c1"}, {"compound_id": 2321301, "pref_name": "FLUOROMETHYLCHOLINE (18F)", "inchikey": "TYUACEBEGBGGMO-JZRMKITLSA-N", "inchi": "InChI=1S/C6H15FNO/c1-8(2,3)4-5-9-6-7/h4-6H2,1-3H3/q+1/i7-1", "smiles": "C[N+](C)(C)CCOC[18F]"}, {"compound_id": 3218977, "pref_name": "TEFLUTHRIN", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "inchi": "InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-", "smiles": "Cc1c(F)c(F)c(COC(=O)C2C(C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F"}, {"compound_id": 3200270, "pref_name": "1-((4-PHENOXYPHENYL)AMINO)ANTHRAQUINONE", "inchikey": "KREWZPJDFAJBLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H17NO3/c28-25-20-9-4-5-10-21(20)26(29)24-22(25)11-6-12-23(24)27-17-13-15-19(16-14-17)30-18-7-2-1-3-8-18/h1-16,27H", "smiles": "O=C1c2cccc(Nc3ccc(Oc4ccccc4)cc3)c2C(=O)c2c1cccc2"}, {"compound_id": 2320900, "pref_name": "GW-274150", "inchikey": "MOLOJNHYNHBPCW-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1", "smiles": "CC(=N)NCCSCC[C@H](N)C(=O)O"}, {"compound_id": 3459337, "pref_name": "6-((1-(2-BROMOPHENYL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-6HINDOLO[2,3-B]QUINOXALINE", "inchikey": "KTLAJGCFBJUXBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15BrN6/c24-17-8-2-6-12-21(17)30-14-15(27-28-30)13-29-20-11-5-1-7-16(20)22-23(29)26-19-10-4-3-9-18(19)25-22/h1-12,14H,13H2", "smiles": "Brc1ccccc1n2cc(Cn3c4ccccc4c5nc6ccccc6nc35)nn2"}, {"compound_id": 3455920, "pref_name": "N,N'-(3,3'-(BUTANE-1,4-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "JWLMUDYXIPCLRR-KKTFQPMKSA-N", "inchi": "InChI=1S/C22H26Cl2N10O4/c23-19-5-3-17(13-25-19)15-31-11-9-29(21(31)27-33(35)36)7-1-2-8-30-10-12-32(22(30)28-34(37)38)16-18-4-6-20(24)26-14-18/h3-6,13-14H,1-2,7-12,15-16H2/b27-21-,28-22+", "smiles": "[O-][N+](=O)\\N=C/1\\N(CCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 2124860, "pref_name": "OXYBUTYNIN CHLORIDE", "inchikey": "SWIJYDAEGSIQPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H", "smiles": "CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl"}, {"compound_id": 3444529, "pref_name": "1-(4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)ETHANONE", "inchikey": "CSAFSEHLAPBWRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2S/c1-7-11(8(2)16)12(15-13(18)14-7)9-4-3-5-10(17)6-9/h3-6,12,17H,1-2H3,(H2,14,15,18)", "smiles": "CC(=O)C1=C(C)NC(=S)NC1c2cccc(O)c2"}, {"compound_id": 3203420, "pref_name": "SIMETRIDE", "inchikey": "IMOLVSPMDGCLMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H38N2O6/c1-5-7-21-9-11-23(25(17-21)33-3)35-19-27(31)29-13-15-30(16-14-29)28(32)20-36-24-12-10-22(8-6-2)18-26(24)34-4/h9-12,17-18H,5-8,13-16,19-20H2,1-4H3", "smiles": "CCCc1ccc(OCC(=O)N2CCN(CC2)C(=O)COc3ccc(CCC)cc3OC)c(OC)c1"}, {"compound_id": 3255040, "pref_name": "(Z)-2-(3-HEXENYLOXY)TETRAHYDRO-2H-PYRAN", "inchikey": "SHZPEANSFIKVFI-ARJAWSKDSA-N", "inchi": "InChI=1/C11H20O2/c1-2-3-4-6-9-12-11-8-5-7-10-13-11/h3-4,11H,2,5-10H2,1H3", "smiles": "O(CCC=CCC)C1OCCCC1"}, {"compound_id": 3252525, "pref_name": "N-(2-ETHOXYPHENYL)-3-HYDROXY-4-[(2-NITROPHENYL)AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "SVVCPEQGLYFCAX-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20N4O5/c1-2-34-22-14-8-6-12-20(22)26-25(31)18-15-16-9-3-4-10-17(16)23(24(18)30)28-27-19-11-5-7-13-21(19)29(32)33/h3-15,30H,2H2,1H3,(H,26,31)", "smiles": "O=C(NC=1C=CC=CC1OCC)C2=CC=3C=CC=CC3C(N=NC=4C=CC=CC4[N+](=O)[O-])=C2O"}, {"compound_id": 3211530, "pref_name": "8:2 FLUOROTELOMER ALDEHYDE", "inchikey": "KDGIOTBLYAPNRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H3F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2H,1H2", "smiles": "FC(F)(C(F)(F)CC=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3427439, "pref_name": "5-(4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)PENTANOIC ACID ", "inchikey": "LJMUWWAXOBQDQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29N7O3/c1-2-3-10-22-28-32(16-7-6-11-23(33)34)25(35)31(22)17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)24-26-29-30-27-24/h4-5,8-9,12-15H,2-3,6-7,10-11,16-17H2,1H3,(H,33,34)(H,26,27,29,30)", "smiles": "CCCCC1=NN(CCCCC(=O)O)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3450035, "pref_name": "N-(2,4-DIHYDROXYTHIOBENZOYL)ISONICOTYNIC ACID HYDRAZIDE", "inchikey": "ZXWXBFDWJYLHPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O3S/c17-9-1-2-10(11(18)7-9)13(20)16-15-12(19)8-3-5-14-6-4-8/h1-7,17-18H,(H,15,19)(H,16,20)", "smiles": "Oc1ccc(C(=S)NNC(=O)c2ccncc2)c(O)c1"}, {"compound_id": 3242265, "pref_name": "1-(9,10-DIHYDRO-7-OCTYL-2-PHENANTHRYL)BUTAN-1-ONE", "inchikey": "ODGPXCJPHXHBCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34O/c1-3-5-6-7-8-9-11-20-12-16-24-21(18-20)13-14-22-19-23(15-17-25(22)24)26(27)10-4-2/h12,15-19H,3-11,13-14H2,1-2H3", "smiles": "CCCCCCCCc1cc2c(cc1)c1c(CC2)cc(cc1)C(=O)CCC"}, {"compound_id": 3253769, "pref_name": "[1S-(1A,3A,4A,6A)]-3-HYDROXY-3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-4-YL ACETATE", "inchikey": "ULLVLQDHBOHWGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O3/c1-7(13)15-10-5-8-9(11(8,2)3)6-12(10,4)14/h8-10,14H,5-6H2,1-4H3", "smiles": "CC(=O)OC1CC2C(CC1(C)O)C2(C)C"}, {"compound_id": 3225960, "pref_name": "1,2,3,6-TETRAHYDROPHTHALIMIDE", "inchikey": "CIFFBTOJCKSRJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)", "smiles": "O=C1NC(=O)C2CC=CCC12"}, {"compound_id": 3240128, "pref_name": "1-(1-METHOXYETHOXY)HEXANE", "inchikey": "COARODKCNGNOQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O2/c1-4-5-6-7-8-11-9(2)10-3/h9H,4-8H2,1-3H3", "smiles": "O(C)C(OCCCCCC)C"}, {"compound_id": 3216991, "pref_name": "2,6-DIMETHYLHEPT-5-ENAL", "inchikey": "YGFGZTXGYTUXBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3", "smiles": "CC(CCC=C(C)C)C=O"}, {"compound_id": 2125522, "pref_name": "TRIDIHEXETHYL CHLORIDE", "inchikey": "XJGONMZLEDGBRM-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H36NO.ClH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1", "smiles": "CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[Cl-]"}, {"compound_id": 3447248, "pref_name": "2-(2-((1S,2R,4AR,8AS)-1,2,4A-TRIMETHYL-5-METHYLENEDECAHYDRONAPHTHALEN-1-YL)ETHYLIDENE)BUTANE-1,4-DIOL", "inchikey": "NBPWWJMJHHMTHU-DWYHWVKLSA-N", "inchi": "InChI=1S/C20H34O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h9,16,18,21-22H,1,5-8,10-14H2,2-4H3/b17-9+/t16-,18-,19+,20+/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)[C@@H](CCCC2=C)[C@@]1(C)C\\C=C(\\CO)/CCO"}, {"compound_id": 3254266, "pref_name": "UREA, (2-HYDROXY-4-METHYLPHENYL)-", "inchikey": "RDWSVHLVSMKYOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-5-2-3-6(7(11)4-5)10-8(9)12/h2-4,11H,1H3,(H3,9,10,12)", "smiles": "Cc1cc(O)c(NC(=O)N)cc1"}, {"compound_id": 3226387, "pref_name": "OCTAHYDRO-6,7A-DIHYDROXY-4-METHYL-7-[4-METHYL-7-(TETRAHYDRO-5-OXO-2-FURYL)-1-HEPTENYL]-3-(PHENYLMETHYL)-1H-ISOINDOL-1-ONE", "inchikey": "ZPWQQPUJVCZMSY-UHFFFAOYSA-N", "inchi": "InChI=1/C28H39NO5/c1-18(8-6-12-21-14-15-25(31)34-21)9-7-13-22-24(30)16-19(2)26-23(29-27(32)28(22,26)33)17-20-10-4-3-5-11-20/h3-5,7,10-11,13,18-19,21-24,26,30,33H,6,8-9,12,14-17H2,1-2H3,(H,29,32)", "smiles": "O=C1OC(CC1)CCCC(C)CC=CC2C(O)CC(C)C3C(NC(=O)C23O)CC=4C=CC=CC4"}, {"compound_id": 3238547, "pref_name": "BIS(2,3-DIBROMOPROPYL) CHLOROPHOSPHATE", "inchikey": "DVASKQOEUNSJHT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10Br4ClO3P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-6H,1-4H2", "smiles": "O=P(Cl)(OCC(Br)CBr)OCC(Br)CBr"}, {"compound_id": 3229075, "pref_name": "PONALRESTAT", "inchikey": "LKBFFDOJUKLQNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)", "smiles": "OC(=O)CC1=NN(Cc2ccc(Br)cc2F)C(=O)c3ccccc13"}, {"compound_id": 3210017, "pref_name": "2-[(ETHANESULFINYL)METHYL]PHENYL HYDROGEN METHYLCARBONIMIDATE (ETHIOFENCARB SULFOXIDE)", "inchikey": "OMOLDRXZKFFGJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)", "smiles": "O=C(Oc1ccccc1CS(=O)CC)NC"}, {"compound_id": 3216865, "pref_name": "4-AMINO-N-(2-ETHYLHEXYL)BENZENESULPHONAMIDE", "inchikey": "HHEXVLXMZIVFSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N2O2S/c1-3-5-6-12(4-2)11-16-19(17,18)14-9-7-13(15)8-10-14/h7-10,12,16H,3-6,11,15H2,1-2H3", "smiles": "CCCCC(CC)CNS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 2124846, "pref_name": "OSPEMIFENE", "inchikey": "LUMKNAVTFCDUIE-VHXPQNKSSA-N", "inchi": "InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-", "smiles": "OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1"}, {"compound_id": 3210067, "pref_name": "2,2'-SULFANEDIYLDIETHANETHIOL", "inchikey": "KSJBMDCFYZKAFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10S3/c5-1-3-7-4-2-6/h5-6H,1-4H2", "smiles": "SCCSCCS"}, {"compound_id": 3458729, "pref_name": "1,4-BIS(2,5-DICHLOROPHENYL)PIPERAZINE-2,5-DIONE", "inchikey": "YVOCMUWYLOXEMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl4N2O2/c17-9-1-3-11(19)13(5-9)21-7-16(24)22(8-15(21)23)14-6-10(18)2-4-12(14)20/h1-6H,7-8H2", "smiles": "Clc1ccc(Cl)c(c1)N2CC(=O)N(CC2=O)c3cc(Cl)ccc3Cl"}, {"compound_id": 3459470, "pref_name": "3-METHOXY-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "QSIPGUMUVCAWES-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O4S2/c1-22-12-4-2-3-10(9-12)14(19)18-15(23)17-11-5-7-13(8-6-11)24(16,20)21/h2-9H,1H3,(H2,16,20,21)(H2,17,18,19,23)", "smiles": "COc1cccc(c1)C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)N"}, {"compound_id": 3449933, "pref_name": "4-(ISOPROPYLCARBAMOYL)-1-PROPYL-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "URSMCLLSJKSNEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N3O4S/c1-5-6-14-7-9(10(15)12-8(2)3)11(13-14)18-19(4,16)17/h7-8H,5-6H2,1-4H3,(H,12,15)", "smiles": "CCCn1cc(C(=O)NC(C)C)c(OS(=O)(=O)C)n1"}, {"compound_id": 3428907, "pref_name": "N-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-ACETAMIDE ", "inchikey": "DVLNNXZAGPUVDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N6O2/c1-3-4-7-22-15-14-21(16-27-18(2)33)26(34)32(22)17-19-10-12-20(13-11-19)23-8-5-6-9-24(23)25-28-30-31-29-25/h5-6,8-15H,3-4,7,16-17H2,1-2H3,(H,27,33)(H,28,29,30,31)", "smiles": "CCCCC1=CC=C(CNC(=O)C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3195830, "pref_name": "BIS{4-[3,3,4,4,5,5,5-HEPTAFLUORO-2,2-BIS(TRIFLUOROMETHYL)PENTYL]PHENYL}(PHENYL)PHOSPHANE", "inchikey": "JKFFEJFWOMHYDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H17F26P/c33-23(34,25(37,38)31(53,54)55)21(27(41,42)43,28(44,45)46)14-16-6-10-19(11-7-16)59(18-4-2-1-3-5-18)20-12-8-17(9-13-20)15-22(29(47,48)49,30(50,51)52)24(35,36)26(39,40)32(56,57)58/h1-13H,14-15H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(CC1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=C(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3248721, "pref_name": "N-(2-CHLOROETHYL)-N-(2-CHLOROPROPYL)-P-TOLUENESULPHONAMIDE", "inchikey": "IGWHAZNTDXTQNM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17Cl2NO2S/c1-10-3-5-12(6-4-10)18(16,17)15(8-7-13)9-11(2)14/h3-6,11H,7-9H2,1-2H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)C)N(CCCl)CC(Cl)C"}, {"compound_id": 3241578, "pref_name": "N-BENZYLOXYCARBONYL-L-PROLYL-L-ALANINE", "inchikey": "XMVYSQUPGXSTJR-AAEUAGOBSA-N", "inchi": "InChI=1S/C16H20N2O5/c1-11(15(20)21)17-14(19)13-8-5-9-18(13)16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,19)(H,20,21)/t11-,13-/m0/s1", "smiles": "C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O"}, {"compound_id": 3209666, "pref_name": "HENEICOSANOIC ACID", "inchikey": "CKDDRHZIAZRDBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)", "smiles": "CCCCCCCCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3435304, "pref_name": "3-(5-CHLORO-4-FLUORO-2-NITROPHENYL)THIOPHENE", "inchikey": "YYDZUJVDRBDMNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5ClFNO2S/c11-8-3-7(6-1-2-16-5-6)10(13(14)15)4-9(8)12/h1-5H", "smiles": "[O-][N+](=O)c1cc(F)c(Cl)cc1c2ccsc2"}, {"compound_id": 3427530, "pref_name": "INDOLE-3-PROPANOL PHOSPHATE ", "inchikey": "NKEZSFZOUIIZFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)", "smiles": "OP(=O)(O)OCCCc1c[nH]c2ccccc12"}, {"compound_id": 3431275, "pref_name": "PHENYLETHYL ALCOHOL", "inchikey": "WRMNZCZEMHIOCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2", "smiles": "OCCc1ccccc1"}, {"compound_id": 3214892, "pref_name": "6-ACETYL-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "VEPUKHYQNXSSKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h6-8H,2-5H2,1H3", "smiles": "CC(=O)c1cc2c(CCCC2)cc1"}, {"compound_id": 3233966, "pref_name": "(1,2,3-TRIBROMOPROPYL)BENZENE", "inchikey": "WTSKOLDTABPEPX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9Br3/c10-6-8(11)9(12)7-4-2-1-3-5-7/h1-5,8-9H,6H2", "smiles": "BrCC(Br)C(Br)C=1C=CC=CC1"}, {"compound_id": 3216935, "pref_name": "4-(MERCAPTOMETHYL)OXAZOLIDINE-2,5-DIONE", "inchikey": "USAOVMCIRGPAQF-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5NO3S/c6-3-2(1-9)5-4(7)8-3/h2,9H,1H2,(H,5,7)", "smiles": "O=C1OC(=O)C(N1)CS"}, {"compound_id": 3447426, "pref_name": "(E/Z)-(2-((2,5-DIFLUOROPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "AAJLIYWSUHAXQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F2N2O3/c1-23-22-18(16-8-9-25-21-16)14-5-3-2-4-12(14)11-24-17-10-13(19)6-7-15(17)20/h2-10H,11H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3cc(F)ccc3F"}, {"compound_id": 3455157, "pref_name": "SEC-BUTYL-(6-BUTYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-AMINE", "inchikey": "GVERLCRLJAATDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24NO2PS/c1-4-6-7-13-8-9-15-14(10-13)11-17-19(20,18-15)16-12(3)5-2/h8-10,12H,4-7,11H2,1-3H3,(H,16,20)", "smiles": "CCCCc1ccc2OP(=S)(NC(C)CC)OCc2c1"}, {"compound_id": 3251451, "pref_name": "N5-(AMINOCARBONYL)-N2-((PHENYLMETHOXY)CARBONYL)-L-ORNITHINE", "inchikey": "FCRRSTCOJQAZEG-NSHDSACASA-N", "inchi": "InChI=1S/C14H19N3O5/c15-13(20)16-8-4-7-11(12(18)19)17-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,21)(H,18,19)(H3,15,16,20)/t11-/m0/s1", "smiles": "NC(=O)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O"}, {"compound_id": 3209118, "pref_name": "TRISODIUM 4-[[4-CHLORO-6-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE", "inchikey": "XZLLBKAMQLLLGF-UHFFFAOYSA-K", "inchi": "InChI=1/C27H24ClN9O13S4.3Na/c1-15-23(24(38)37(36-15)18-6-8-19(9-7-18)52(41,42)43)35-34-21-14-17(5-10-22(21)53(44,45)46)30-27-32-25(28)31-26(33-27)29-16-3-2-4-20(13-16)51(39,40)12-11-50-54(47,48)49;;;/h2-10,13-14,23H,11-12H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,29,30,31,32,33);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)NC4=CC=CC(=C4)S(=O)(=O)CCOS(=O)(=O)[O-])C5=CC=C(C=C5)S(=O)(=O)[O-]"}, {"compound_id": 3258211, "pref_name": "METHYL 3-CHLOROSALICYLATE", "inchikey": "MVXSDDGVZSEOIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,10H,1H3", "smiles": "COC(=O)c1cccc(Cl)c1O"}, {"compound_id": 3432733, "pref_name": "DIHYDRO-5,6-DEHYDROKAWAIN", "inchikey": "OVXOWIKMOIVICB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3", "smiles": "COC1=CC(=O)OC(=C1)CCc2ccccc2"}, {"compound_id": 3248580, "pref_name": "BUTYL DIPROPASOL SOLVENT", "inchikey": "WEZPLQKRXDBPEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O3/c1-4-5-11-7-9(3)12-6-8(2)10/h8-10H,4-7H2,1-3H3", "smiles": "CCCOCC(C)OCC(C)O"}, {"compound_id": 3451358, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N-(2-(5-METHYLTHIOPHEN-2-YL)-4-OXOTHIAZOLIDIN-3-YL)PROPANAMIDE", "inchikey": "RMXOEEKDHVMHTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl3N2O3S2/c1-8-3-4-14(27-8)17-22(15(23)7-26-17)21-16(24)9(2)25-13-6-11(19)10(18)5-12(13)20/h3-6,9,17H,7H2,1-2H3,(H,21,24)", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN2C(SCC2=O)c3ccc(C)s3"}, {"compound_id": 3436955, "pref_name": "N,N-DIETHYL-N'-(P-CARBOXYPHENYL)UREA", "inchikey": "AOIKVIAZUFLACI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O3/c1-3-14(4-2)12(17)13-10-7-5-9(6-8-10)11(15)16/h5-8H,3-4H2,1-2H3,(H,13,17)(H,15,16)", "smiles": "CCN(CC)C(=O)Nc1ccc(cc1)C(=O)O"}, {"compound_id": 3239823, "pref_name": "1-(2-CHLORO-5-NITROPHENYL)-3-(3-HYDROXYPROPYL)THIOUREA", "inchikey": "FCAWDKNIWLFMLN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12ClN3O3S/c11-8-3-2-7(14(16)17)6-9(8)13-10(18)12-4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,12,13,18)", "smiles": "O=[N+]([O-])C1=CC=C(Cl)C(=C1)NC(=S)NCCCO"}, {"compound_id": 2320401, "pref_name": "MAGALDRATE", "inchikey": "NNGFFDRXGAELQA-UHFFFAOYSA-A", "inchi": "InChI=1S/5Al.10Mg.2H2O4S.31H2O/c;;;;;;;;;;;;;;;2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;;2*(H2,1,2,3,4);31*1H2/q5*+3;10*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-35", "smiles": "O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]"}, {"compound_id": 3122917, "pref_name": "ROGINOLISIB", "inchikey": "NFHSJYKXENYICE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27FN4O5S/c27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-6-4-18(5-7-19)16-29-8-12-35-13-9-29/h1-7H,8-17H2", "smiles": "O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1"}, {"compound_id": 3244789, "pref_name": "BIPHENYL-2,5-DIOL", "inchikey": "XCZKKZXWDBOGPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H", "smiles": "Oc1cc(c(O)cc1)c1ccccc1"}, {"compound_id": 3250358, "pref_name": "ALLYLTRIBUTYLSTANNANE", "inchikey": "YLGRTLMDMVAFNI-UHFFFAOYSA-N", "inchi": "InChI=1/3C4H9.C3H5.Sn/c3*1-3-4-2;1-3-2;/h3*1,3-4H2,2H3;3H,1-2H2;/rC15H32Sn/c1-5-9-13-16(12-8-4,14-10-6-2)15-11-7-3/h8H,4-7,9-15H2,1-3H3", "smiles": "C=CC[Sn](CCCC)(CCCC)CCCC"}, {"compound_id": 3248120, "pref_name": "ETHANE, 1,1-DICHLORO-2,2-DIFLUORO-", "inchikey": "VLIDBBNDBSNADN-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H", "smiles": "FC(F)C(Cl)Cl"}, {"compound_id": 3241755, "pref_name": "2,4-DIMETHYL-1,3-DIOXOLANE", "inchikey": "ROSFUFIOLRQOON-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2/c1-4-3-6-5(2)7-4/h4-5H,3H2,1-2H3", "smiles": "O1CC(OC1C)C"}, {"compound_id": 3209853, "pref_name": "3,5,5-TRIMETHYLHEXYL 2-ETHYLHEXANOATE", "inchikey": "UVKYEIOCJVCWNW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34O2/c1-7-9-10-15(8-2)16(18)19-12-11-14(3)13-17(4,5)6/h14-15H,7-13H2,1-6H3", "smiles": "O=C(OCCC(C)CC(C)(C)C)C(CC)CCCC"}, {"compound_id": 3256187, "pref_name": "HYDROXYINDOLEACETALDEHYDE", "inchikey": "OBFAPCIUSYHFIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2", "smiles": "Oc1ccc2[nH]cc(CC=O)c2c1"}, {"compound_id": 3255290, "pref_name": "ALLYLTRIMETHYLSILANE", "inchikey": "HYWCXWRMUZYRPH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14Si/c1-5-6-7(2,3)4/h5H,1,6H2,2-4H3", "smiles": "C=CC[Si](C)(C)C"}, {"compound_id": 3198897, "pref_name": "PENTANOIC ACID, 2-PHENYLETHYL ESTER", "inchikey": "PDGPIBIURNPBSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3", "smiles": "CCCCC(=O)OCCc1ccccc1"}, {"compound_id": 3260645, "pref_name": "N-(4-HYDROXYPHENYL)-N-METHYL-3-OXOBUTYRAMIDE", "inchikey": "YDDCTVUBQGPBDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-8(13)7-11(15)12(2)9-3-5-10(14)6-4-9/h3-6,14H,7H2,1-2H3", "smiles": "CN(C(=O)CC(=O)C)c1ccc(O)cc1"}, {"compound_id": 3257640, "pref_name": "2-CHLOROPHENYL 2,2,2-TRICHLOROETHYL CHLOROPHOSPHATE", "inchikey": "ORLCYMQZIPSODD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6Cl5O3P/c9-6-3-1-2-4-7(6)16-17(13,14)15-5-8(10,11)12/h1-4H,5H2", "smiles": "O=P(Cl)(OC=1C=CC=CC1Cl)OCC(Cl)(Cl)Cl"}, {"compound_id": 3431108, "pref_name": "NEOPENTYL 9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE", "inchikey": "HYJUIJYNZHZBOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-17(2,3)10-21-16(20)14-8-12-11-6-4-5-7-13(11)19-15(12)9-18-14/h4-9,19H,10H2,1-3H3", "smiles": "CC(C)(C)COC(=O)c1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3245203, "pref_name": "(Z)-NON-2-ENYL PROPIONATE", "inchikey": "FFZSUDLXHLWPMI-KTKRTIGZSA-N", "inchi": "InChI=1/C12H22O2/c1-3-5-6-7-8-9-10-11-14-12(13)4-2/h9-10H,3-8,11H2,1-2H3", "smiles": "O=C(OCC=CCCCCCC)CC"}, {"compound_id": 3444288, "pref_name": "2-(5-(4-METHOXYPHENYL)-3-(THIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-OXOETHYL MORPHOLINE-4-CARBODITHIOATE", "inchikey": "XMZXBSYOPVRIQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O3S3/c1-26-16-6-4-15(5-7-16)18-13-17(19-3-2-12-29-19)22-24(18)20(25)14-30-21(28)23-8-10-27-11-9-23/h2-7,12,18H,8-11,13-14H2,1H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)CSC(=S)N3CCOCC3)c4cccs4"}, {"compound_id": 3226430, "pref_name": "(Z)-4-OXO-7-DECENAL", "inchikey": "PYCXUYULQFTHOD-ARJAWSKDSA-N", "inchi": "InChI=1/C10H16O2/c1-2-3-4-5-7-10(12)8-6-9-11/h3-4,9H,2,5-8H2,1H3", "smiles": "O=CCCC(=O)CCC=CCC"}, {"compound_id": 3441022, "pref_name": "ISOPROPYL 3-(4-METHOXYPHENYL)PROPANOATE", "inchikey": "CWEUWBAIMSRHCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-10(2)16-13(14)9-6-11-4-7-12(15-3)8-5-11/h4-5,7-8,10H,6,9H2,1-3H3", "smiles": "COc1ccc(CCC(=O)OC(C)C)cc1"}, {"compound_id": 3447433, "pref_name": "(E/Z)-(2-((2-FLUOROPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "AQHXMZXHPAGOQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN2O3/c1-22-21-18(16-10-11-24-20-16)14-7-3-2-6-13(14)12-23-17-9-5-4-8-15(17)19/h2-11H,12H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccccc3F"}, {"compound_id": 3257948, "pref_name": "BENZENEMETHANOL, ALPHA-CYCLOPROPYL-ALPHA-PHENYL- (9CI)", "inchikey": "MFKPHBJFWOOEDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O/c17-16(15-11-12-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2", "smiles": "OC(C1CC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3254666, "pref_name": "A-PROPYLCYCLOHEXYLMETHYL ACETATE", "inchikey": "IBZORPDUHGIBDA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-3-7-12(10-14-11(2)13)8-5-4-6-9-12/h3-10H2,1-2H3", "smiles": "O=C(OCC1(CCC)CCCCC1)C"}, {"compound_id": 3197028, "pref_name": "5-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "CFZAOQASYGKUBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO4S/c11-8-3-1-2-6-4-7(16(13,14)15)5-9(12)10(6)8/h1-5,12H,11H2,(H,13,14,15)", "smiles": "Nc1cccc2cc(cc(O)c12)S(=O)(=O)O"}, {"compound_id": 3249513, "pref_name": "DICHLORO(2-CHLOROETHYL)METHYLSILANE", "inchikey": "DBWSTBGNSJEPFT-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7Cl3Si/c1-7(5,6)3-2-4/h2-3H2,1H3", "smiles": "ClCC[Si](Cl)(Cl)C"}, {"compound_id": 3243056, "pref_name": "FLUMINOREX", "inchikey": "NMGYDYBWRZHLHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9F3N2O/c11-10(12,13)7-3-1-6(2-4-7)8-5-15-9(14)16-8/h1-4,8H,5H2,(H2,14,15)", "smiles": "NC1=NCC(O1)c2ccc(cc2)C(F)(F)F"}, {"compound_id": 3460323, "pref_name": "1-(3-CHLORO-2-(4-NITROPHENYL)-4-OXOAZETIDIN-1-YL)-3-(2-OXO-2-(10H-PHENOTHIAZIN-10-YL)ETHYL)UREA", "inchikey": "DTRIATWDVCCSHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18ClN5O5S/c25-21-22(14-9-11-15(12-10-14)30(34)35)29(23(21)32)27-24(33)26-13-20(31)28-16-5-1-3-7-18(16)36-19-8-4-2-6-17(19)28/h1-12,21-22H,13H2,(H2,26,27,33)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35"}, {"compound_id": 3234287, "pref_name": "5-METHOXY-1,3,3-TRIMETHYL-2-METHYLENEINDOLINE", "inchikey": "BGXWEEHVMWADRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO/c1-9-13(2,3)11-8-10(15-5)6-7-12(11)14(9)4/h6-8H,1H2,2-5H3", "smiles": "COc1ccc2N(C)C(=C)C(C)(C)c2c1"}, {"compound_id": 3193226, "pref_name": "3-[(4-AMINOCYCLOHEXYL)METHYL]-P-TOLUIDINE", "inchikey": "PBSABHQUHBTWJP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N2/c1-10-2-5-14(16)9-12(10)8-11-3-6-13(15)7-4-11/h2,5,9,11,13H,3-4,6-8,15-16H2,1H3", "smiles": "NC1=CC=C(C(=C1)CC2CCC(N)CC2)C"}, {"compound_id": 3453828, "pref_name": "S-SEC-BUTYL O-ETHYL 2-OXOOXAZOLIDIN-3-YLPHOSPHONODITHIOATE", "inchikey": "QXDMHVRZIOWVMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(15,13-5-2)10-6-7-12-9(10)11/h8H,4-7H2,1-3H3", "smiles": "CCOP(=S)(SC(C)CC)N1CCOC1=O"}, {"compound_id": 3456229, "pref_name": "P-TOLYL DIMETHYLCARBAMATE", "inchikey": "MPHMAHGKEOGQKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-8-4-6-9(7-5-8)13-10(12)11(2)3/h4-7H,1-3H3", "smiles": "CN(C)C(=O)Oc1ccc(C)cc1"}, {"compound_id": 3249828, "pref_name": "3S14S-OCHRATOXIN A", "inchikey": "RWQKHEORZBHNRI-BONVTDFDSA-N", "inchi": "InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15-/m0/s1", "smiles": "C[C@H]1Cc2c(cc(c(c2C(=O)O1)O)C(=N[C@@H](Cc1ccccc1)C(=O)O)O)Cl"}, {"compound_id": 3244108, "pref_name": "2,8-DIHYDROXYADENINE", "inchikey": "XFBOJHLYDJZYSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12)", "smiles": "Nc1c2[nH]c(=O)[nH]c2nc(=O)[nH]1"}, {"compound_id": 3215009, "pref_name": "ESTRADIOL DIPROPIONATE", "inchikey": "JQIYNMYZKRGDFK-RUFWAXPRSA-N", "inchi": "InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1", "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(OC(=O)CC)c4)[C@H]3CC[C@]12C"}, {"compound_id": 3199795, "pref_name": "3,3'-THIODIPROPIONITRILE", "inchikey": "NDVLTZFQVDXFAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2", "smiles": "C(CSCCC#N)C#N"}, {"compound_id": 3434227, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N-ETHYL-1,4-DIMETHYL-3-NITRO-6-PROPOXY-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "RIWVSAJVQABAGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27ClN4O3/c1-5-9-26-16-10-13(3)17(23(24)25)18(21(16)4)22(6-2)12-14-7-8-15(19)20-11-14/h7-8,11,13,16H,5-6,9-10,12H2,1-4H3", "smiles": "CCCOC1CC(C)C(=C(N(CC)Cc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3231140, "pref_name": "N-(4-CHLOROPHENYL)-2-[(4-METHYL-2-NITROPHENYL)AZO]-3-OXOBUTYRAMIDE", "inchikey": "DZPAQLHIDOYCNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15ClN4O4/c1-10-3-8-14(15(9-10)22(25)26)20-21-16(11(2)23)17(24)19-13-6-4-12(18)5-7-13/h3-9,16H,1-2H3,(H,19,24)", "smiles": "O=C(NC1=CC=C(Cl)C=C1)C(N=NC2=CC=C(C=C2[N+](=O)[O-])C)C(=O)C"}, {"compound_id": 3236699, "pref_name": "CYCLOHEXYL, 2-METHYLENE-5-(1-METHYLETHENYL) ACETATE", "inchikey": "CCLNPVCMIJDJLR-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C17H23N3O2/c1-12(6-4-8-18-13(2)21)20-16-11-15(22-3)10-14-7-5-9-19-17(14)16/h5,7,9-12,20H,4,6,8H2,1-3H3,(H,18,21)", "smiles": "COC1=CC2=CC=CN=C2C(NC(C)CCCNC(C)=O)=C1"}, {"compound_id": 3230724, "pref_name": "6-METHYLERGOLINE-8\u00df-CARBOXAMIDE", "inchikey": "OEVHDXFBOKGRLN-MPKXVKKWSA-N", "inchi": "InChI=1/C16H19N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-4,7,10,12,14,18H,5-6,8H2,1H3,(H2,17,20)", "smiles": "O=C(N)C1CN(C)C2CC3=CNC4=CC=CC(=C43)C2C1"}, {"compound_id": 3252950, "pref_name": "ETHANESULFONYL CHLORIDE", "inchikey": "FRYHCSODNHYDPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5ClO2S/c1-2-6(3,4)5/h2H2,1H3", "smiles": "CCS(Cl)(=O)=O"}, {"compound_id": 3459989, "pref_name": "(2Z,4Z)-N-(4-CHLOROPHENYL)-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "YQZWHZBHPBJJJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN4S/c1-11-3-2-4-12-9-13-10-20-23-18(24-17(13)22-16(11)12)21-15-7-5-14(19)6-8-15/h2-10H,1H3,(H,21,23)", "smiles": "Cc1cccc2cc3C=NN=C(Nc4ccc(Cl)cc4)Sc3nc12"}, {"compound_id": 3234873, "pref_name": "[DHA7]MC-EE(OME)", "inchikey": "JOQXNOGRNWPZHJ-AFNORIDRSA-N", "inchi": "InChI=1S/C47H65N7O16/c1-24(22-25(2)35(69-7)23-30-12-10-9-11-13-30)14-15-31-26(3)40(59)53-34(46(65)66)16-19-36(55)48-28(5)42(61)49-29(6)43(62)52-32(17-20-37(56)57)45(64)54-39(47(67)68)27(4)41(60)51-33(44(63)50-31)18-21-38(58)70-8/h9-15,22,25-27,29,31-35,39H,5,16-21,23H2,1-4,6-8H3,(H,48,55)(H,49,61)(H,50,63)(H,51,60)(H,52,62)(H,53,59)(H,54,64)(H,56,57)(H,65,66)(H,67,68)/b15-14+,24-22+/t25-,26-,27-,29+,31-,32-,33-,34+,35-,39+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3234752, "pref_name": "TETRAHYDRO-5-(2-HYDROXYETHYL)-1,3,5-TRIAZIN-2(1H)-ONE", "inchikey": "XWAUFZXBGKOTGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N3O2/c9-2-1-8-3-6-5(10)7-4-8/h9H,1-4H2,(H2,6,7,10)", "smiles": "OCCN1CNC(=O)NC1"}, {"compound_id": 3211626, "pref_name": "DIHYDRO-3,3-DIMETHYLSPIRO[BICYCLO[2.2.1]HEPTANE-2,2'(5'H)-FURAN]-5'-ONE", "inchikey": "QVTZYJHTBWCKAM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2/c1-11(2)8-3-4-9(7-8)12(11)6-5-10(13)14-12/h8-9H,3-7H2,1-2H3", "smiles": "O=C1OC2(CC1)C3CCC(C3)C2(C)C"}, {"compound_id": 3246763, "pref_name": "2H-CYCLODODECA[B]PYRAN, 3,4,5,6,7,8,9,10,11,12,13,14-DODECAHYDRO-", "inchikey": "VJRVVBJENDJBLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-2-4-6-8-12-15-14(10-7-5-3-1)11-9-13-16-15/h1-13H2", "smiles": "C1COC2=C(C1)CCCCCCCCCC2"}, {"compound_id": 3210310, "pref_name": "METHYL 2-(ACETYLAMINO)-3-CHLOROPROPIONATE", "inchikey": "IGKDMFMKAAPDDN-UHFFFAOYSA-N", "smiles": "C(C)(=O)NC(C(=O)OC)CCl"}, {"compound_id": 3238594, "pref_name": "TIDIACIC", "inchikey": "DAXBISKSIDBYEU-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)", "smiles": "O=C(O)C1SCC(N1)C(=O)O"}, {"compound_id": 3201326, "pref_name": "1-(OCTADEC-9-ENYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID", "inchikey": "OLRBXRSNJFXWTD-UHFFFAOYSA-N", "inchi": "InChI=1/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25/h9-10,21H,2-8,11-20H2,1H3,(H,26,27)", "smiles": "O=C1N(CCCCCCCCC=CCCCCCCCC)CC(C(=O)O)C1"}, {"compound_id": 3218898, "pref_name": "3,4-DIHYDRO-2H-PYRROLE-2-CARBOXYLIC ACID", "inchikey": "DWAKNKKXGALPNW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)", "smiles": "OC(=O)C1CCC=N1"}, {"compound_id": 2127920, "pref_name": "PROFLAVINE", "inchikey": "WDVSHHCDHLJJJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2", "smiles": "Nc1ccc2cc3ccc(N)cc3nc2c1"}, {"compound_id": 3209633, "pref_name": "ETHYL PERFLUORONONAN-1-OATE", "inchikey": "DRLDSHOYANTUND-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H5F17O2/c1-2-30-3(29)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2H2,1H3", "smiles": "CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3437023, "pref_name": "4-(BUT-2-ENYL)-5-(7-HYDROXY-6-(2-METHYLBUT-3-EN-2-YL)CHROMAN-2-YL)-3-(3-METHYLBUT-2-ENYL)BENZENE-1,2-DIOL", "inchikey": "NLNQDTROZOOKGR-CLFYSBASSA-N", "inchi": "InChI=1S/C29H36O4/c1-7-9-10-20-21(13-11-18(3)4)28(32)25(31)16-22(20)26-14-12-19-15-23(29(5,6)8-2)24(30)17-27(19)33-26/h7-9,11,15-17,26,30-32H,2,10,12-14H2,1,3-6H3/b9-7-", "smiles": "C\\C=C/Cc1c(CC=C(C)C)c(O)c(O)cc1C2CCc3cc(c(O)cc3O2)C(C)(C)C=C"}, {"compound_id": 3438107, "pref_name": "N'-(3-(METHYLTHIO)BENZYLIDENE)CINNAMOHYDRAZIDE", "inchikey": "VDRUWYRORXNWHT-OAVRUSMPSA-N", "inchi": "InChI=1S/C17H16N2OS/c1-21-16-9-5-8-15(12-16)13-18-19-17(20)11-10-14-6-3-2-4-7-14/h2-13H,1H3,(H,19,20)/b11-10+,18-13+", "smiles": "CSc1cccc(\\C=N\\NC(=O)\\C=C\\c2ccccc2)c1"}, {"compound_id": 3198108, "pref_name": "3,7-DIMETHYL-6-OCTENYL 2-METHYLISOCROTONATE", "inchikey": "UCFQYMKLDPWFHZ-NSIKDUERSA-N", "inchi": "InChI=1/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3", "smiles": "CC=C(C)/C(=O)OCCC(C)CCC=C(C)C"}, {"compound_id": 3216473, "pref_name": "CHLORIC ACID, SODIUM SALT (1:1)", "inchikey": "YZHUMGUJCQRKBT-UHFFFAOYSA-M", "inchi": "InChI=1S/ClHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1", "smiles": "[Na+].[O-][Cl](=O)=O"}, {"compound_id": 3201186, "pref_name": "PHENOL, 2,3,4,6-TETRAMETHYL-", "inchikey": "WEJVHFVGNQBRGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-6-5-7(2)10(11)9(4)8(6)3/h5,11H,1-4H3", "smiles": "Cc1cc(C)c(O)c(C)c1C"}, {"compound_id": 3429289, "pref_name": "MASLINIC ACID", "inchikey": "MDZKJHQSJHYOHJ-LLICELPBSA-N", "inchi": "InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3235964, "pref_name": "2-FLUORO-2,2-DINITROETHYL ACRYLATE", "inchikey": "SVLVXRRQKCWWRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5FN2O6/c1-2-4(9)14-3-5(6,7(10)11)8(12)13/h2H,1,3H2", "smiles": "[O-][N+](=O)C(F)(COC(=O)C=C)[N+](=O)[O-]"}, {"compound_id": 3241088, "pref_name": "BENZYL (S)-[1-[[(2,5-DIOXO-1-PYRROLIDINYL)OXY]CARBONYL]-3-METHYLBUTYL]CARBAMATE", "inchikey": "YHZUOMRURVTBMO-AWEZNQCLSA-N", "inchi": "InChI=1/C18H22N2O6/c1-12(2)10-14(17(23)26-20-15(21)8-9-16(20)22)19-18(24)25-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,24)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)ON2C(=O)CCC2=O)CC(C)C"}, {"compound_id": 3213872, "pref_name": "3-HYDROXYHIPPURATE", "inchikey": "XDOFWFNMYJRHEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)", "smiles": "O=C(O)CNC(=O)c1cccc(O)c1"}, {"compound_id": 3453813, "pref_name": "N'-ETHOXY-N-(4-ETHOXY-3,5-DIMETHYLPHENYL)FORMIMIDAMIDE", "inchikey": "RGBIPNZGCJIXAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O2/c1-5-16-13-10(3)7-12(8-11(13)4)14-9-15-17-6-2/h7-9H,5-6H2,1-4H3,(H,14,15)", "smiles": "CCO\\N=C\\Nc1cc(C)c(OCC)c(C)c1"}, {"compound_id": 3202709, "pref_name": "4-NITROPHENYL N-[(PHENYLMETHOXY)CARBONYL]-L-ALANINATE", "inchikey": "SXWWICLSRXPNNW-LBPRGKRZSA-N", "inchi": "InChI=1/C17H16N2O6/c1-12(18-17(21)24-11-13-5-3-2-4-6-13)16(20)25-15-9-7-14(8-10-15)19(22)23/h2-10,12H,11H2,1H3,(H,18,21)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])C"}, {"compound_id": 3235090, "pref_name": "2-HYDROXYHEXACOSYL 12-HYDROXYOCTADECANOATE", "inchikey": "VIALDFXTEOLLGO-UHFFFAOYSA-N", "inchi": "InChI=1/C44H88O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-35-39-43(46)41-48-44(47)40-36-32-29-26-25-27-30-34-38-42(45)37-33-8-6-4-2/h42-43,45-46H,3-41H2,1-2H3", "smiles": "O=C(OCC(O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3223229, "pref_name": "3-DECHLOROETHYLIFOSFAMIDE", "inchikey": "DZKGMGPLDJOVCX-NSHDSACASA-N", "inchi": "InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9)/t11-/m0/s1", "smiles": "C1CN[P@@](=O)(NCCCl)OC1"}, {"compound_id": 3225237, "pref_name": "3-CHLORODIHYDROFURAN-2(3H)-ONE", "inchikey": "OARNHESMASZJCO-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5ClO2/c5-3-1-2-7-4(3)6/h3H,1-2H2", "smiles": "ClC1CCOC1=O"}, {"compound_id": 3255876, "pref_name": "SODIUM TOLUENE-4-SULPHONATE", "inchikey": "KVCGISUBCHHTDD-UHFFFAOYSA-M", "smiles": "[Na+].Cc1ccc(cc1)S([O-])(=O)=O"}, {"compound_id": 3239109, "pref_name": "TOXIN II (ANEMONIA SULCATA)", "inchikey": "CDLBKYQRFZOSNC-YZYMASRJSA-N", "inchi": 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"InChI=1S/C24H32F6N2O2/c1-14(2)22(6-4-20(12-22)32-19-5-7-34-15(3)8-19)21(33)31-13-16-9-17(23(25,26)27)11-18(10-16)24(28,29)30/h9-11,14-15,19-20,32H,4-8,12-13H2,1-3H3,(H,31,33)/t15?,19?,20-,22+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCOC(C)C2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3252461, "pref_name": "BENZENEACETIC ACID, 2,4-DIHYDROXY-", "inchikey": "FSQDURCMBCGCIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)", "smiles": "OC(=O)Cc1c(O)cc(O)cc1"}, {"compound_id": 3432076, "pref_name": "2-NITRO-CINNAMANILIDE ", "inchikey": "CCPMJLIQXHEYNU-ZHACJKMWSA-N", "inchi": "InChI=1S/C15H12N2O3/c18-15(16-13-7-2-1-3-8-13)11-10-12-6-4-5-9-14(12)17(19)20/h1-11H,(H,16,18)/b11-10+", "smiles": "[O-][N+](=O)c1ccccc1\\C=C\\C(=O)Nc2ccccc2"}, {"compound_id": 3241572, "pref_name": "2-[(2,4-DIAMINOPHENYL)THIO]ETHANOL DIHYDROCHLORIDE", "inchikey": "FGLFTUALBKOWFM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12N2OS.2ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;;/h1-2,5,11H,3-4,9-10H2;2*1H", "smiles": "Cl.Cl.OCCSC1=CC=C(N)C=C1N"}, {"compound_id": 3211389, "pref_name": "METHANIMIDAMIDE, N,N-DIMETHYL-N'-(2-METHYLPHENYL)-", "inchikey": "VTJDEAHIKIEJET-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2/c1-9-6-4-5-7-10(9)11-8-12(2)3/h4-8H,1-3H3/b11-8-", "smiles": "CN(C)C=Nc1c(C)cccc1"}, {"compound_id": 3439464, "pref_name": "1-CYCLOPROPYL-6-FLUORO-8-NITRO-4-OXO-7-(2,3,4-TRIFLUOROPHENYLAMINO)-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "IOBVYEGGWZFROH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11F4N3O5/c20-10-3-4-12(14(23)13(10)22)24-15-11(21)5-8-16(17(15)26(30)31)25(7-1-2-7)6-9(18(8)27)19(28)29/h3-7,24H,1-2H2,(H,28,29)", "smiles": "OC(=O)C1=CN(C2CC2)c3c(cc(F)c(Nc4ccc(F)c(F)c4F)c3[N+](=O)[O-])C1=O"}, {"compound_id": 3260321, "pref_name": "N-E-METHYL-L-LYSINE HYDROCHLORIDE", "inchikey": "PQNASZJZHFPQLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)", "smiles": "[H+].[Cl-].CNCCCCC(N)C(O)=O"}, {"compound_id": 3242229, "pref_name": "5,7-DIHYDROXY-2-(3,4,5-TRIMETHOXYPHENYL)-4-BENZOPYRONE", "inchikey": "CPCPHNWWTJLXKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)c1cc(=O)c2c(o1)cc(O)cc2O"}, {"compound_id": 3257768, "pref_name": "M-CUMENYL METHYLCARBAMATE", "inchikey": "GYKXQTKSWLAUIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8(2)9-5-4-6-10(7-9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)", "smiles": "CNC(=O)Oc1cccc(c1)C(C)C"}, {"compound_id": 3259529, "pref_name": "METHYL 2-NONYNOATE", "inchikey": "NTLJTUMJJWVCTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3", "smiles": "CCCCCCC#CC(=O)OC"}, {"compound_id": 3213963, "pref_name": "HEXANOIC ACID, 3-METHYLBUTYL ESTER", "inchikey": "XVSZRAWFCDHCBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3", "smiles": "CCCCCC(=O)OCCC(C)C"}, {"compound_id": 3249335, "pref_name": "1H-INDENE, 2,3,4,5,6,7-HEXAHYDRO-1,1,2,3,3-PENTAMETHYL-", "inchikey": "CDEGOUYLXTUDAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24/c1-10-13(2,3)11-8-6-7-9-12(11)14(10,4)5/h10H,6-9H2,1-5H3", "smiles": "CC1C(C)(C)C2=C(CCCC2)C1(C)C"}, {"compound_id": 3224388, "pref_name": "2-OXOCYCLOHEXANEPROPIONONITRILE", "inchikey": "SPTVCXKSSRBTMN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2", "smiles": "N#CCCC1C(=O)CCCC1"}, {"compound_id": 3431193, "pref_name": "SALIDROSIDE", "inchikey": "ILRCGYURZSFMEG-RKQHYHRCSA-N", "inchi": "InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1", "smiles": "OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3454515, "pref_name": "N-(4-CHLOROPHENYL)-2-(4-CHLOROPHENYLAMINO)-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "NIZDWYBXOQYVGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl2N2O3S/c1-20(2)11-17(23-15-7-3-13(21)4-8-15)19(18(25)12-20)28(26,27)24-16-9-5-14(22)6-10-16/h3-10,23-24H,11-12H2,1-2H3", "smiles": "CC1(C)CC(=O)C(=C(C1)Nc2ccc(Cl)cc2)S(=O)(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3448807, "pref_name": "2-[1-(4-FLUOROBENZYL)-1H-BENZIMIDAZOL-2-YL]-5-(4-CHLOROBENZYLTHIO)-1,3,4-OXADIAZOLE", "inchikey": "LVYGIGSBYMIRRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16ClFN4OS/c24-17-9-5-16(6-10-17)14-31-23-28-27-22(30-23)21-26-19-3-1-2-4-20(19)29(21)13-15-7-11-18(25)12-8-15/h1-12H,13-14H2", "smiles": "Fc1ccc(Cn2c(nc3ccccc23)c4oc(SCc5ccc(Cl)cc5)nn4)cc1"}, {"compound_id": 3439231, "pref_name": "7-(4-DIMETHYLAMINO-6-{4-[(4-METHOXY-BENZYLIDENE)-AMINO]-PHENYLAMINO}-[1,3,5]TRIAZIN-2-YLOXY)-4-METHYLCHROMEN-2-ONE", "inchikey": "IRRZOPVOWJZXHD-OCSSWDANSA-N", "inchi": "InChI=1S/C29H26N6O4/c1-18-15-26(36)39-25-16-23(13-14-24(18)25)38-29-33-27(32-28(34-29)35(2)3)31-21-9-7-20(8-10-21)30-17-19-5-11-22(37-4)12-6-19/h5-17H,1-4H3,(H,31,32,33,34)/b30-17+", "smiles": "COc1ccc(\\C=N\\c2ccc(Nc3nc(Oc4ccc5C(=CC(=O)Oc5c4)C)nc(n3)N(C)C)cc2)cc1"}, {"compound_id": 3205425, "pref_name": "N-HYDROXY-3-AMINOBENZANTHRONE", "inchikey": "YNTLLJJVUJRBPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO2/c19-17-12-5-2-1-4-10(12)11-8-9-15(18-20)13-6-3-7-14(17)16(11)13/h1-9,13,15,18,20H", "smiles": "c1ccc2c(c1)C1=C3C(C=CC=C3C2=O)C(C=C1)NO"}, {"compound_id": 3458502, "pref_name": "(S)-METHYL 2-(3-(4-HYDROXY-3-METHOXYPHENYL)ACRYLAMIDO)-3-(4-HYDROXYPHENYL)PROPANOATE", "inchikey": "BVWLKMJVIWZOCY-DHINHOHASA-N", "inchi": "InChI=1S/C20H21NO6/c1-26-18-12-14(5-9-17(18)23)6-10-19(24)21-16(20(25)27-2)11-13-3-7-15(22)8-4-13/h3-10,12,16,22-23H,11H2,1-2H3,(H,21,24)/b10-6+/t16-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)\\C=C\\c2ccc(O)c(OC)c2"}, {"compound_id": 3238964, "pref_name": "1,17-DIHYDROXY-10,11,18-TRIMETHOXY-2,14,16-TRIMETHYL-5-PHENYL-4,19-DIOXABICYCLO[13.3.1]NONADEC-12-EN-3-ONE", "inchikey": "WPMGNXPRKGXGBO-JXOLNOSBSA-N", "inchi": "InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1", "smiles": "CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@@]2(O)O[C@@H]([C@@H](C)C=C[C@H]1OC)[C@@H](C)[C@H](O)[C@H]2OC"}, {"compound_id": 3198665, "pref_name": "4-HYDROXYCHALCONE", "inchikey": "PWWCDTYUYPOAIU-DHZHZOJOSA-N", "inchi": "InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+", "smiles": "c1ccc(cc1)C(=O)/C=C/c1ccc(cc1)O"}, {"compound_id": 3250723, "pref_name": "CALIFORNINE", "inchikey": "QFWIRSVIYQGEPI-KBPBESRZSA-N", "inchi": "InChI=1S/C18H15NO4/c1-9-3-15-17(22-7-20-15)5-11(9)14-2-10-4-16-18(23-8-21-16)6-12(10)13(1)19-14/h3-6,13-14,19H,1-2,7-8H2/t13-,14-/m0/s1", "smiles": "N2[C@H]3Cc1cc6OCOc6cc1[C@@H]2Cc4cc5OCOc5cc34"}, {"compound_id": 3447050, "pref_name": "3-OCTANONE", "inchikey": "RHLVCLIPMVJYKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3", "smiles": "CCCCCC(=O)CC"}, {"compound_id": 3209661, "pref_name": "NARCEINE", "inchikey": "DEXMFYZAHXMZNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)", "smiles": "COc1ccc(C(=O)Cc2c(CCN(C)C)cc3OCOc3c2OC)c(C(O)=O)c1OC"}, {"compound_id": 3429467, "pref_name": "((1S)-5-{3-[4-(6-METHYL-2-PYRIDINYL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "JPMPBRCMWMZEJM-NRFANRHFSA-N", "inchi": "InChI=1S/C26H27NO4/c1-18-4-2-5-25(27-18)19-8-10-22(11-9-19)30-14-3-15-31-23-12-13-24-20(16-23)6-7-21(24)17-26(28)29/h2,4-5,8-13,16,21H,3,6-7,14-15,17H2,1H3,(H,28,29)/t21-/m0/s1", "smiles": "Cc1cccc(n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)cc2"}, {"compound_id": 3433626, "pref_name": "(22R,25R)-SPIROSOL-5-EN-3BETA-YL O-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[6-O-ACETYL-BETA-D-GLUCOPYRANOSYL-(1->4)]-BETA-D-GLUCOPYRANOSIDE", "inchikey": "FDTJDRLTMBXSDC-QSZCYIDJSA-N", "inchi": "InChI=1S/C47H75NO17/c1-20-9-14-47(48-17-20)21(2)32-29(65-47)16-28-26-8-7-24-15-25(10-12-45(24,5)27(26)11-13-46(28,32)6)60-44-41(64-42-37(55)35(53)33(51)22(3)59-42)39(57)40(30(18-49)61-44)63-43-38(56)36(54)34(52)31(62-43)19-58-23(4)50/h7,20-22,25-44,48-49,51-57H,8-19H2,1-6H3/t20-,21+,22+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37-,38-,39+,40-,41-,42+,43+,44-,45+,46+,47-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O"}, {"compound_id": 3434510, "pref_name": "2BETA-(2-(IMIDAZOL-1-YL)ETHOXY)CLOVAN-9ALPHA-OL", "inchikey": "UFEUNQKCLFBLLN-VYMYIBDJSA-N", "inchi": "InChI=1S/C20H32N2O2/c1-18(2)12-17(24-11-10-22-9-8-21-14-22)20-7-5-16(23)19(3,13-20)6-4-15(18)20/h8-9,14-17,23H,4-7,10-13H2,1-3H3/t15-,16+,17-,19-,20-/m0/s1", "smiles": "CC1(C)C[C@H](OCCn2ccnc2)[C@]34CC[C@@H](O)[C@@](C)(CC[C@@H]13)C4"}, {"compound_id": 3441757, "pref_name": "(2,4-DICHLOROPHENYL)(HYDROXY)METHYLPHOSPHONIC ACID", "inchikey": "QMJHGUKCJOPYOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl2O4P/c8-4-1-2-5(6(9)3-4)7(10)14(11,12)13/h1-3,7,10H,(H2,11,12,13)", "smiles": "OC(c1ccc(Cl)cc1Cl)P(=O)(O)O"}, {"compound_id": 3223930, "pref_name": "35-(4-NONYLPHENOXY)-3,6,9,12,15,18,21,24,27,30,33-UNDECAOXAPENTATRIACONTAN-1-OL", "inchikey": "WIHIUFRJMOAJFO-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3258809, "pref_name": "C14 ALCOHOL, 4 EO, 3 PO", "inchikey": "SXHVUGXIEISCAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-36-26-29(2)38-28-31(4)39-27-30(3)37-25-24-35-23-22-34-21-20-33-19-17-32/h29-32H,5-28H2,1-4H3", "smiles": "CCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3243511, "pref_name": "4,4'-BIS[(2-HYDROXYETHYL)METHYLAMINO]BENZOPHENONE", "inchikey": "SVIDPUWUNCALBH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24N2O3/c1-20(11-13-22)17-7-3-15(4-8-17)19(24)16-5-9-18(10-6-16)21(2)12-14-23/h3-10,22-23H,11-14H2,1-2H3", "smiles": "O=C(C1=CC=C(C=C1)N(C)CCO)C2=CC=C(C=C2)N(C)CCO"}, {"compound_id": 3214245, "pref_name": "(2R)-5-{[2-(3,4-DIMETHOXYPHENYL)ETHYL](METHYL)AMINO}-2-(4-HYDROXY-3-METHOXYPHENYL)-2-(PROPAN-2-YL)PENTANENITRILE", "inchikey": "WLKVZSXOMGNZLB-AREMUKBSSA-N", "inchi": "InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-10-22(29)24(17-21)31-5)13-7-14-28(3)15-12-20-8-11-23(30-4)25(16-20)32-6/h8-11,16-17,19,29H,7,12-15H2,1-6H3/t26-/m1/s1", "smiles": "CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c1ccc(c(c1)OC)O"}, {"compound_id": 3251473, "pref_name": "ETHANONE, 1-(3-METHYL-2-BENZOFURANYL)-", "inchikey": "MTNZPWYMBRSDTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O2/c1-7-9-5-3-4-6-10(9)13-11(7)8(2)12/h3-6H,1-2H3", "smiles": "CC(=O)C1=C(C)C2=CC=CC=C2O1"}, {"compound_id": 3441200, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-N'-BENZYLOXYSULFANYL-3,5-DIMETHYL-BENZOHYDRAZIDE", "inchikey": "QOLRYXAHFKLTCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34N2O3S/c1-7-23-13-15-25(16-14-23)28(33)31(35-34-20-24-11-9-8-10-12-24)30(29(4,5)6)27(32)26-18-21(2)17-22(3)19-26/h8-19H,7,20H2,1-6H3", "smiles": "CCc1ccc(cc1)C(=O)N(SOCc2ccccc2)N(C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3460617, "pref_name": "N-BENZYL-4-(4-(3-(3-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYLTHIO)PICOLINAMIDE", "inchikey": "XRYTUIVYYZJDGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21F3N4OS2/c28-27(29,30)19-7-4-8-21(15-19)34-26(36)33-20-9-11-22(12-10-20)37-23-13-14-31-24(16-23)25(35)32-17-18-5-2-1-3-6-18/h1-16H,17H2,(H,32,35)(H2,33,34,36)", "smiles": "FC(F)(F)c1cccc(NC(=S)Nc2ccc(Sc3ccnc(c3)C(=O)NCc4ccccc4)cc2)c1"}, {"compound_id": 3245081, "pref_name": "3,7-DIMETHYLDECANE", "inchikey": "VDAVEASVPZDNQB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26/c1-5-8-12(4)10-7-9-11(3)6-2/h11-12H,5-10H2,1-4H3", "smiles": "CCCC(C)CCCC(C)CC"}, {"compound_id": 3455806, "pref_name": "1-(4,6-DIMETHYLPYRIMIDIN-2-YL)-3-METHYL-1H-PYRAZOL-5-OL", "inchikey": "QLRGSZITBBINAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O/c1-6-4-7(2)12-10(11-6)14-9(15)5-8(3)13-14/h4-5,15H,1-3H3", "smiles": "Cc1cc(C)nc(n1)n2nc(C)cc2O"}, {"compound_id": 3440212, "pref_name": "5-(2-CHLOROPHENOXY)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE O-(2-CHLOROTHIAZOL-5-YL)METHYL OXIME", "inchikey": "OUFSQMTUEATALH-HCGXMYGOSA-N", "inchi": "InChI=1S/C16H11Cl2F3N4O2S/c1-25-14(27-12-5-3-2-4-11(12)17)10(13(24-25)16(19,20)21)7-23-26-8-9-6-22-15(18)28-9/h2-7H,8H2,1H3/b23-7+", "smiles": "Cn1nc(c(\\C=N\\OCc2cnc(Cl)s2)c1Oc3ccccc3Cl)C(F)(F)F"}, {"compound_id": 3213701, "pref_name": "[5-(6-AMINO-2-CHLORO-9H-PURIN-9-YL)OXOLAN-2-YL]METHANOL", "inchikey": "FNLILOONPKMGST-NTSWFWBYSA-N", "inchi": "InChI=1S/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1", "smiles": "Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](CO)O1"}, {"compound_id": 3203474, "pref_name": "4-OCTEN-3-ONE", "inchikey": "JPTOCTSNXXKSSN-VOTSOKGWSA-N", "inchi": "InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h6-7H,3-5H2,1-2H3/b7-6+", "smiles": "CCC/C=C/C(=O)CC"}, {"compound_id": 3445462, "pref_name": "DINKLACORINE", "inchikey": "MMGBHVBJOIKWMF-WUFINQPMSA-N", "inchi": "InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-21-6-8-30(40-3)26(14-21)25-13-20(5-7-29(25)39)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28+/m0/s1", "smiles": "COc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(c4)c5cc(C[C@@H]6N(C)CCc7cc8Oc1c(Oc8cc67)c23)ccc5OC"}, {"compound_id": 3258636, "pref_name": "2-ISOPROPYL-5-METHYLHEX-4-ENAL", "inchikey": "QGWHBDAFRDCSBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,7,9-10H,6H2,1-4H3", "smiles": "O=CC(CC=C(C)C)C(C)C"}, {"compound_id": 3207730, "pref_name": "TETRAHYDRO-2,2-DIMETHYL-5-OXO-3-FURYLACETIC ACID", "inchikey": "NQWMPKJASNNZMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O4/c1-8(2)5(3-6(9)10)4-7(11)12-8/h5H,3-4H2,1-2H3,(H,9,10)", "smiles": "O=C(O)CC1CC(=O)OC1(C)C"}, {"compound_id": 3243865, "pref_name": "ACETAMIDE, N-[2-[(2-CHLORO-4-NITROPHENYL)AZO]-5-[(2-CYANOETHYL)-2-PROPENYLAMINO]PHENYL]-", "inchikey": "DYIMGKAFJUUZKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN6O3/c1-3-10-26(11-4-9-22)15-5-8-19(20(13-15)23-14(2)28)25-24-18-7-6-16(27(29)30)12-17(18)21/h3,5-8,12-13H,1,4,10-11H2,2H3,(H,23,28)/b25-24+", "smiles": "CC(=O)Nc1cc(ccc1N=Nc1ccc(cc1Cl)[N+](=O)[O-])N(CCC#N)CC=C"}, {"compound_id": 3233605, "pref_name": "PHOSPHORIC TRICHLORIDE, REACTION PRODUCTS WITH BISPHENOL A AND PHENOL", "inchikey": "LAUIXFSZFKWUCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O8P2/c1-15(2,11-3-7-13(8-4-11)22-24(16,17)18)12-5-9-14(10-6-12)23-25(19,20)21/h3-10H,1-2H3,(H2,16,17,18)(H2,19,20,21)", "smiles": "OP(O)(=O)Oc1ccc(cc1)C(C)(C)c2ccc(OP(O)(=O)O)cc2"}, {"compound_id": 3453542, "pref_name": "4-CHLORO-N-(4-(ETHOXYMETHYL)BENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "IEAQTKZJYBONQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClN3O2/c1-4-14-15(18)16(21(3)20-14)17(22)19-10-12-6-8-13(9-7-12)11-23-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,19,22)", "smiles": "CCOCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1"}, {"compound_id": 3446932, "pref_name": "5-CHLORO-N-(2,4-DIFLUOROPHENOXY)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "HBLHOFNSRFEZSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClF5N3O3/c1-28-16(20)15(17(29)27-31-14-6-5-12(21)8-13(14)22)18(26-28)30-9-10-3-2-4-11(7-10)19(23,24)25/h2-8H,9H2,1H3,(H,27,29)", "smiles": "Cn1nc(OCc2cccc(c2)C(F)(F)F)c(C(=O)NOc3ccc(F)cc3F)c1Cl"}, {"compound_id": 3256869, "pref_name": "1-CHLORO-2,4-DIFLUOROBENZENE", "inchikey": "AJCSNHQKXUSMMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClF2/c7-5-2-1-4(8)3-6(5)9/h1-3H", "smiles": "Fc1ccc(Cl)c(F)c1"}, {"compound_id": 3243020, "pref_name": "(3-CHLOROPROPYL)ETHOXYDIMETHYLSILANE", "inchikey": "IIFBEYQLKOBDQH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H17ClOSi/c1-4-9-10(2,3)7-5-6-8/h4-7H2,1-3H3", "smiles": "ClCCC[Si](OCC)(C)C"}, {"compound_id": 3222189, "pref_name": "PONCIRIN", "inchikey": "NLAWPKPYBMEWIR-SKYQDXIQSA-N", "inchi": "InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1", "smiles": "CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O"}, {"compound_id": 3454520, "pref_name": "N-(2-METHYLPHENYL)-2-(2-METHYLPHENYLAMINO)-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "VGJXOOXJDSWNOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O3S/c1-15-9-5-7-11-17(15)23-19-13-22(3,4)14-20(25)21(19)28(26,27)24-18-12-8-6-10-16(18)2/h5-12,23-24H,13-14H2,1-4H3", "smiles": "Cc1ccccc1NC2=C(C(=O)CC(C)(C)C2)S(=O)(=O)Nc3ccccc3C"}, {"compound_id": 3214655, "pref_name": "BENZOYL FLUORIDE", "inchikey": "HPMLGNIUXVXALD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5FO/c8-7(9)6-4-2-1-3-5-6/h1-5H", "smiles": "FC(=O)c1ccccc1"}, {"compound_id": 3196198, "pref_name": "METHYL 2-CARBAMOYL-3-PHENYLPROPIONATE", "inchikey": "MBGQTVLDUWAMMN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO3/c1-15-11(14)9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H2,12,13)", "smiles": "O=C(OC)C(C(=O)N)CC=1C=CC=CC1"}, {"compound_id": 3229831, "pref_name": "TERT-BUTYL GLYCIDYL ETHER", "inchikey": "SFJRUJUEMVAZLM-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H14O2/c1-7(2,3)9-5-6-4-8-6/h6H,4-5H2,1-3H3/t6-/m1/s1", "smiles": "CC(C)(C)OCC1CO1"}, {"compound_id": 3209287, "pref_name": "TRISODIUM 5-[[4-CHLORO-6-[[3-[[1-(2,5-DICHLORO-4-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-4-SULPHONATOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]NAPHTHALENE-2-SULPHONATE", "inchikey": "NQGVOSFNUGKNHU-UHFFFAOYSA-K", "inchi": "InChI=1/C29H20Cl3N9O10S3.3Na/c1-13-25(26(42)41(40-13)22-11-19(31)24(12-18(22)30)54(49,50)51)39-38-21-10-15(5-8-23(21)53(46,47)48)33-28-35-27(32)36-29(37-28)34-20-4-2-3-14-9-16(52(43,44)45)6-7-17(14)20;;;/h2-12,25H,1H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,33,34,35,36,37);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)NC4=CC=CC5=CC(=CC=C54)S(=O)(=O)[O-])C6=CC(Cl)=C(C=C6Cl)S(=O)(=O)[O-]"}, {"compound_id": 2126230, "pref_name": "CHLOROGENIC ACID", "inchikey": "CWVRJTMFETXNAD-JUHZACGLSA-N", "inchi": "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1", "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O"}, {"compound_id": 3455966, "pref_name": "2-(4-ISOBUTYL-3,5-DIMETHYL-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "YXKJQAQLYRZVCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4/c1-9(2)7-14-12(5)18-19(13(14)6)15-16-10(3)8-11(4)17-15/h8-9H,7H2,1-6H3", "smiles": "CC(C)Cc1c(C)nn(c1C)c2nc(C)cc(C)n2"}, {"compound_id": 2320676, "pref_name": "MECRYLATE", "inchikey": "MWCLLHOVUTZFKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO2/c1-4(3-6)5(7)8-2/h1H2,2H3", "smiles": "C=C(C#N)C(=O)OC"}, {"compound_id": 3213906, "pref_name": "3,5-DICHLOROSALICYLIC ACID", "inchikey": "CNJGWCQEGROXEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)", "smiles": "OC(=O)c1c(O)c(Cl)cc(Cl)c1"}, {"compound_id": 3213708, "pref_name": "DIMETHYL SULFIDE", "inchikey": "QMMFVYPAHWMCMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6S/c1-3-2/h1-2H3", "smiles": "CSC"}, {"compound_id": 3228026, "pref_name": "1,3-PROPANEDIAMINE, N-[3-(TRIDECYLOXY)PROPYL]-, BRANCHED", "inchikey": "OMQFYSDZSLDVLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H42N2O/c1-18(2)17-19(3)11-7-5-4-6-8-15-22-16-10-14-21-13-9-12-20/h18-19,21H,4-17,20H2,1-3H3", "smiles": "CC(C)CC(C)CCCCCCCOCCCNCCCN"}, {"compound_id": 3241137, "pref_name": "2,4-DIHYDROXYBENZONITRILE", "inchikey": "JFZAJWBGISKERI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5NO2/c8-4-5-1-2-6(9)3-7(5)10/h1-3,9-10H", "smiles": "N#CC1=CC=C(O)C=C1O"}, {"compound_id": 3439268, "pref_name": "4-[(3-IMIDAZOL-1-YL-PROPYLIMINO)-METHYL]-2-METHOXY PHENOL", "inchikey": "BVTOJHRBZCONRS-XNTDXEJSSA-N", "inchi": "InChI=1S/C14H17N3O2/c1-19-14-9-12(3-4-13(14)18)10-15-5-2-7-17-8-6-16-11-17/h3-4,6,8-11,18H,2,5,7H2,1H3/b15-10+", "smiles": "COc1cc(\\C=N\\CCCn2ccnc2)ccc1O"}, {"compound_id": 3202876, "pref_name": "L-ALANYL-L-PROLINE", "inchikey": "WPWUFUBLGADILS-WDSKDSINSA-N", "inchi": "InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1", "smiles": "CC(C(=O)N1CCCC1C(=O)O)N"}, {"compound_id": 3211489, "pref_name": "9H-CARBAZOLE-9-ETHANOL", "inchikey": "IIKVAWLYHHZRGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c16-10-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,16H,9-10H2", "smiles": "OCCn1c2ccccc2c3ccccc13"}, {"compound_id": 3245472, "pref_name": "P-[[(4-CHLOROBUTYL)SULPHONYL]AMINO]BENZENESULPHONAMIDE", "inchikey": "JAWCYQCOPVFEDM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15ClN2O4S2/c11-7-1-2-8-18(14,15)13-9-3-5-10(6-4-9)19(12,16)17/h3-6,13H,1-2,7-8H2,(H2,12,16,17)", "smiles": "O=S(=O)(N)C1=CC=C(C=C1)NS(=O)(=O)CCCCCl"}, {"compound_id": 3456796, "pref_name": "5-(3,5-DIFLUORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "RRCLNHXQOJHRGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10F2NO2PS/c1-13-15(16)12-5-9(14-15)6-2-7(10)4-8(11)3-6/h2-4,9H,5H2,1H3,(H,12,16)", "smiles": "COP1(=S)NCC(O1)c2cc(F)cc(F)c2"}, {"compound_id": 3199502, "pref_name": "TRISODIUM 6-AMINO-3-[[4-[[4-[(7-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "RVQBWJAQNZKUOU-UHFFFAOYSA-K", "inchi": "InChI=1/C32H25N7O11S3.3Na/c33-18-3-1-16-11-27(52(45,46)47)29(31(40)23(16)13-18)38-36-21-7-5-20(6-8-21)35-25-10-9-22(15-26(25)51(42,43)44)37-39-30-28(53(48,49)50)12-17-2-4-19(34)14-24(17)32(30)41;;;/h1-15,35,40-41H,33-34H2,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(N)C=C2C(O)=C1N=NC3=CC=C(C=C3)NC4=CC=C(N=NC5=C(O)C6=CC(N)=CC=C6C=C5S(=O)(=O)[O-])C=C4S(=O)(=O)[O-]"}, {"compound_id": 3261474, "pref_name": "2-CHLOROETHYL LINOLEATE", "inchikey": "JFNBJTDMUIDJBU-AVQMFFATSA-N", "inchi": "InChI=1S/C20H35ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h6-7,9-10H,2-5,8,11-19H2,1H3/b7-6+,10-9+", "smiles": "CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCCl"}, {"compound_id": 3228332, "pref_name": "PYRROLIDINE-1-CARBONYL CHLORIDE", "inchikey": "XACWJIQLDLUFSR-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8ClNO/c6-5(8)7-3-1-2-4-7/h1-4H2", "smiles": "O=C(Cl)N1CCCC1"}, {"compound_id": 3441328, "pref_name": "N-(3,4-DICHLOROPHENYLCARBAMOYL)-2-OXOCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "XRLYVYAEKOVFKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14Cl2N2O4S/c14-9-6-5-8(7-10(9)15)16-13(19)17-22(20,21)12-4-2-1-3-11(12)18/h5-7,12H,1-4H2,(H2,16,17,19)", "smiles": "Clc1ccc(NC(=O)NS(=O)(=O)C2CCCCC2=O)cc1Cl"}, {"compound_id": 3455388, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-METHYLIMIDAZO[1,5-A]PYRIDINE-1-SULFONAMIDE", "inchikey": "VDKVBTHCJSNUED-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N6O5S/c1-9-16-13(10-6-4-5-7-21(9)10)27(23,24)20-15(22)19-14-17-11(25-2)8-12(18-14)26-3/h4-8H,1-3H3,(H2,17,18,19,20,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2nc(C)n3ccccc23)n1"}, {"compound_id": 3236373, "pref_name": "2-BUTENOIC ACID, 2-METHYL-, 3-METHYLBUTYL ESTER, (2Z)-", "inchikey": "ZARFDQHJMNVNLE-UITAMQMPSA-N", "inchi": "InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5-", "smiles": "C/C=C(/C)C(=O)OCCC(C)C"}, {"compound_id": 3431167, "pref_name": "(1S,2S,4R,5R,E)-2-BROMO-1-(BROMOMETHYL)-1,4-DICHLORO-5-(2-CHLOROVINYL)-5-METHYLCYCLOHEXANE ", "inchikey": "MMMYYEWTEBVZHZ-MZXHXKKRSA-N", "inchi": "InChI=1S/C10H13Br2Cl3/c1-9(2-3-13)5-10(15,6-11)7(12)4-8(9)14/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9-,10-/m0/s1", "smiles": "C[C@@]1(C[C@](Cl)(CBr)[C@@H](Br)C[C@H]1Cl)\\C=C\\Cl"}, {"compound_id": 3245550, "pref_name": "(BROMODICHLOROMETHYL)PHENYLMERCURY", "inchikey": "RGANFHLXCJSHAV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5.CBrCl2.Hg/c1-2-4-6-5-3-1;2-1(3)4;/h1-5H;;/rC7H5BrCl2Hg/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H", "smiles": "ClC(Cl)(Br)[Hg]c1ccccc1"}, {"compound_id": 3438332, "pref_name": "3-(5-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)-4,5-DIHYDROISOXAZOL-3-YL)ANILINE", "inchikey": "DFBSNRSDCSWMKV-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C19H20N2O5/c1-12-8-9-13(19(23)24)10-16(12)26-11-14-6-4-5-7-15(14)17(21-25-3)18(22)20-2/h4-10H,11H2,1-3H3,(H,20,22)(H,23,24)/b21-17+", "smiles": "CNC(=O)C(=NOC)c1ccccc1COc1cc(ccc1C)C(O)=O"}, {"compound_id": 3452262, "pref_name": "2[4-METHYLPHENYLIMINO]-5-(PYRIDIN-2-YLMETHYLIDENE)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "QRPYSWZJMDMAGM-UVTDQMKNSA-N", "inchi": "InChI=1S/C16H13N3OS/c1-11-5-7-12(8-6-11)18-16-19-15(20)14(21-16)10-13-4-2-3-9-17-13/h2-10H,1H3,(H,18,19,20)/b14-10-", "smiles": "Cc1ccc(cc1)\\N=C/2\\NC(=O)\\C(=C\\c3ccccn3)\\S2"}, {"compound_id": 3261817, "pref_name": "ETHYL (Z)-OCT-3-ENOATE", "inchikey": "BCMYNNIPTQUKAC-FPLPWBNLSA-N", "inchi": "InChI=1/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3", "smiles": "CCCCC=C/CC(=O)OCC"}, {"compound_id": 3209135, "pref_name": "LEVOMEPROMAZINE | LEVOMETHOTRIMEPRAZINE", "inchikey": "VRQVVMDWGGWHTJ-CQSZACIVSA-N", "inchi": "InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1", "smiles": "COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2"}, {"compound_id": 3220167, "pref_name": "(2S,3S,4S,5R)-6-[2-(3,4-DIMETHOXYPHENYL)-7-HYDROXY-4-OXOCHROMEN-3-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "JRFRKYIWFYUIBM-GWQNJANKSA-N", "inchi": "InChI=1S/C23H22O12/c1-31-12-6-3-9(7-14(12)32-2)19-20(15(25)11-5-4-10(24)8-13(11)33-19)34-23-18(28)16(26)17(27)21(35-23)22(29)30/h3-8,16-18,21,23-24,26-28H,1-2H3,(H,29,30)/t16-,17-,18+,21-,23?/m0/s1", "smiles": "COc1ccc(cc1OC)c1c(c(=O)c2ccc(cc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3222178, "pref_name": "CR 1392", "inchikey": "UPKUMLKWNJTSMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38N2O4/c1-5-7-9-15-26(16-10-8-6-2)24(30)21(13-14-22(27)28)25-23(29)20-12-11-18(3)19(4)17-20/h11-12,17,21H,5-10,13-16H2,1-4H3,(H,25,29)(H,27,28)", "smiles": "CCCCCN(CCCCC)C(=O)C(CCC(O)=O)NC(=O)c1ccc(C)c(C)c1"}, {"compound_id": 3194299, "pref_name": "[(NONYLOXY)METHYL]OXIRANE", "inchikey": "KEKXMAURKVLACV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-13-10-12-11-14-12/h12H,2-11H2,1H3", "smiles": "O(CCCCCCCCC)CC1OC1"}, {"compound_id": 3447464, "pref_name": "1-METHYL-2-NITRO-3-{(5-PHENYL)TETRAHYDRO-3-FURYLMETHYL}GUANIDINE", "inchikey": "GRRWWLIPDNDJQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4O3/c1-14-13(16-17(18)19)15-8-10-7-12(20-9-10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H2,14,15,16)", "smiles": "CN\\C(=N/[N+](=O)[O-])\\NCC1COC(C1)c2ccccc2"}, {"compound_id": 3438993, "pref_name": "4-(4-(4-AMINOPHENYL)-6-P-TOLYL-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)BUTANENITRILE", "inchikey": "QFMIJNUCHIXKAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4S/c1-15-4-6-16(7-5-15)19-14-20(17-8-10-18(23)11-9-17)25-21(24-19)26-13-3-2-12-22/h4-11,14,19H,2-3,13,23H2,1H3,(H,24,25)", "smiles": "Cc1ccc(cc1)C2NC(=NC(=C2)c3ccc(N)cc3)SCCCC#N"}, {"compound_id": 3214824, "pref_name": "1',2'-DIHYDRO-6'-HYDROXY-4'-METHYL-2'-OXO-5'-(PHENYLAZO)-1,3'-BIPYRIDINIUM MALATE", "inchikey": "SRVTVXCADDRHGS-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N4O2.C4H6O5/c1-12-14(20-19-13-8-4-2-5-9-13)16(22)18-17(23)15(12)21-10-6-3-7-11-21;5-2(4(8)9)1-3(6)7/h2-11H,1H3,(H-,18,19,22,23);2,5H,1H2,(H,6,7)(H,8,9)", "smiles": "O=C3[NH2+]C(O)=C(N=Nc1ccccc1)C(C)=C3[n+]2ccccc2.[O-]C(=O)CC(O)C([O-])=O"}, {"compound_id": 3218459, "pref_name": "P-(DIMETHYLAMINO)CINNAMONITRILE", "inchikey": "CSCOHKCYDZVRMQ-ONEGZZNKSA-N", "inchi": "InChI=1/C11H12N2/c1-13(2)11-7-5-10(6-8-11)4-3-9-12/h3-8H,1-2H3", "smiles": "N#CC=CC1=CC=C(C=C1)N(C)C"}, {"compound_id": 3210163, "pref_name": "TEICHOMYCIN A2 FACTOR 2", "inchikey": "GHOXVFYORXUCPY-VPMXZCLFSA-N", "inchi": "InChI=1S/C88H97Cl2N9O33/c1-33(2)8-6-4-5-7-9-60(108)94-68-74(113)71(110)58(31-101)129-87(68)132-78-55-25-40-26-56(78)126-52-17-13-38(23-47(52)90)77(131-86-67(92-34(3)103)73(112)70(109)57(30-100)128-86)69-84(121)98-66(85(122)123)45-28-42(105)29-54(127-88-76(115)75(114)72(111)59(32-102)130-88)61(45)44-22-37(12-14-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-20-41(104)27-43(21-39)124-53-24-36(11-15-50(53)107)62(91)80(117)93-48(79(116)95-64)19-35-10-16-51(125-55)46(89)18-35/h10-18,20-29,33,48,57-59,62-77,86-88,100-102,104-107,109-115H,4-9,19,30-32,91H2,1-3H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62+,63-,64+,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1", "smiles": "CC(C)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2c3cc4cc2Oc5ccc(cc5Cl)[C@H]([C@H]6C(=O)N[C@H](c7cc(cc(c7-c8cc(ccc8O)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9c1cc(cc(c1)Oc1cc(ccc1O)[C@@H](C(=O)N[C@H](Cc1ccc(c(c1)Cl)O3)C(=O)N9)N)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)CO)O)O"}, {"compound_id": 3449819, "pref_name": "(-)-(S)-1-(3-ETHYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "UOVGHHVITJVIAD-ZDUSSCGKSA-N", "inchi": "InChI=1S/C17H20N2O/c1-3-14-8-7-11-16(12-14)19-17(20)18-13(2)15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H2,18,19,20)/t13-/m0/s1", "smiles": "CCc1cccc(NC(=O)N[C@@H](C)c2ccccc2)c1"}, {"compound_id": 3427168, "pref_name": "PAULLONE 2", "inchikey": "LBVIZFWUIQSZHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N3O/c18-9-10-5-6-15-12(7-10)13-8-16(21)19-14-4-2-1-3-11(14)17(13)20-15/h1-7,20H,8H2,(H,19,21)", "smiles": "O=C1Cc2c([nH]c3ccc(cc23)C#N)c4ccccc4N1"}, {"compound_id": 3248275, "pref_name": "METHYL 9,10-DIDEHYDRO-6-METHYLERGOLINE-8\u00df-CARBOXYLATE", "inchikey": "RNHDWLRHUJZABX-IAQYHMDHSA-N", "inchi": "InChI=1/C17H18N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-6,8,11,15,18H,7,9H2,1-2H3", "smiles": "O=C(OC)C1C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1"}, {"compound_id": 3217630, "pref_name": "P-(2-METHYL-1-PHENYL-1-BUTENYL)TOLUENE", "inchikey": "LNJCJKLAEPHDJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20/c1-4-15(3)18(16-8-6-5-7-9-16)17-12-10-14(2)11-13-17/h5-13H,4H2,1-3H3", "smiles": "C=1C=CC(=CC1)C(C2=CC=C(C=C2)C)=C(C)CC"}, {"compound_id": 3452142, "pref_name": "(R)-2-BUTYL-N1-[(S)-1-[4-(4-FLUOROPHENYLCARBAMOYL)OXAZOL-2-YL]-2-METHYLPROPYL]-N4-HYDROXYSUCCIN-AMIDE", "inchikey": "PCIHKGZQKNUHHP-KUHUBIRLSA-N", "inchi": "InChI=1S/C22H29FN4O5/c1-4-5-6-14(11-18(28)27-31)20(29)26-19(13(2)3)22-25-17(12-32-22)21(30)24-16-9-7-15(23)8-10-16/h7-10,12-14,19,31H,4-6,11H2,1-3H3,(H,24,30)(H,26,29)(H,27,28)/t14-,19+/m1/s1", "smiles": "CCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)c1occ(n1)C(=O)Nc2ccc(F)cc2"}, {"compound_id": 3230987, "pref_name": "4,4'-(1,2-DIETHYLETHYLENE)DIPHENYL BIS(DIHYDROGEN PHOSPHATE)", "inchikey": "NLORYLAYLIXTID-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)", "smiles": "CCC(=C(CC)c1ccc(OP(=O)(O)O)cc1)c2ccc(OP(=O)(O)O)cc2"}, {"compound_id": 2324612, "pref_name": "BGC-20-1531", "inchikey": "TVDHMDXPKGMXRT-UHFFFAOYSA-M", "inchi": "InChI=1S/C26H24N2O6S.Na/c1-17-6-4-5-7-25(17)35(30,31)28-26(29)24-14-20(18(2)34-24)16-33-21-10-8-19(9-11-21)23-13-12-22(32-3)15-27-23;/h4-15H,16H2,1-3H3,(H,28,29);/q;+1/p-1", "smiles": "COc1ccc(-c2ccc(OCc3cc(C(=O)[N-]S(=O)(=O)c4ccccc4C)oc3C)cc2)nc1.[Na+]"}, {"compound_id": 2124761, "pref_name": "NETARSUDIL DIMESYLATE", "inchikey": "QQDRLKRHJOAQDC-FBHGDYMESA-N", "inchi": "InChI=1S/C28H27N3O3.2CH4O3S/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24;2*1-5(2,3)4/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32);2*1H3,(H,2,3,4)/t26-;;/m1../s1", "smiles": "CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1"}, {"compound_id": 3245238, "pref_name": "17\u00df-HYDROXYESTR-4-EN-3-ONE 17-UNDECANOATE", "inchikey": "GRAAWEGTURLYKP-MVTMSODMSA-N", "inchi": "InChI=1/C29H46O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h20,23-27H,3-19H2,1-2H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C)CCCCCCCCCC"}, {"compound_id": 3446513, "pref_name": "FENCHONE", "inchikey": "LHXDLQBQYFFVNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3", "smiles": "CC12CCC(C1)C(C)(C)C2=O"}, {"compound_id": 3247492, "pref_name": "4-[(2,5-DICHLOROPHENYL)AZO]-3-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "RZUULGTVQSQSES-UHFFFAOYSA-N", "inchi": "InChI=1/C17H10Cl2N2O3/c18-10-5-6-13(19)14(8-10)20-21-15-11-4-2-1-3-9(11)7-12(16(15)22)17(23)24/h1-8,22H,(H,23,24)", "smiles": "O=C(O)C1=CC=2C=CC=CC2C(N=NC3=CC(Cl)=CC=C3Cl)=C1O"}, {"compound_id": 3247869, "pref_name": "(Z)-4-(9-OCTADECENYLAMINO)-4-OXO-2(OR 3)-SULFOBUTYRATE", "inchikey": "XYSDOVGGWORWBS-KTKRTIGZSA-N", "inchi": "InChI=1S/C22H41NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29)/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCCNC(=O)CC(C(O)=O)S(O)(=O)=O"}, {"compound_id": 3211253, "pref_name": "2,5,8,11,14-PENTAOXAHEXADECAN-16-OL", "inchikey": "SLNYBUIEAMRFSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3", "smiles": "COCCOCCOCCOCCOCCO"}, {"compound_id": 3258182, "pref_name": "VINYL NEODECANOATE", "inchikey": "TVFJAZCVMOXQRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-5-14-11(13)9-7-6-8-10-12(2,3)4/h5H,1,6-10H2,2-4H3", "smiles": "CC(C)(C)CCCCCC(=O)OC=C"}, {"compound_id": 3194030, "pref_name": "BUTANEDIOIC ACID, ETHYL METHYL ESTER", "inchikey": "HXXRQBBSGZDQNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-3-11-7(9)5-4-6(8)10-2/h3-5H2,1-2H3", "smiles": "CCOC(=O)CCC(=O)OC"}, {"compound_id": 3229714, "pref_name": "EDTA, TRIPOTASSIUM SALT", "inchikey": "FYZXEMANQYHCFX-UHFFFAOYSA-K", "inchi": "InChI=1S/C10H16N2O8.3K/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;3*+1/p-3", "smiles": "[K+].[K+].[K+].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O"}, {"compound_id": 3225631, "pref_name": "TRICLOBISONIUM CHLORIDE", "inchikey": "JMTNOKRGERWNME-UHFFFAOYSA-L", "inchi": "InChI=1/C36H74N2.2ClH/c1-29-19-17-25-35(5,6)33(29)23-21-31(3)37(9,10)27-15-13-14-16-28-38(11,12)32(4)22-24-34-30(2)20-18-26-36(34,7)8;;/h29-34H,13-28H2,1-12H3;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].CC1CCCC(C)(C)C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(C)CCCC2(C)C"}, {"compound_id": 3214591, "pref_name": "2,4,6-TRIS(TERT-BUTYL)PHENOL", "inchikey": "PFEFOYRSMXVNEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3", "smiles": "CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 2319751, "pref_name": "SIMOTINIB", "inchikey": "OXWUWXCJDBRCCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClFN4O4/c1-32-21-12-20-17(23(29-15-28-20)30-16-2-3-19(27)18(26)10-16)11-22(21)33-7-6-31-13-24(4-5-24)25(14-31)34-8-9-35-25/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,28,29,30)", "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2"}, {"compound_id": 3240087, "pref_name": "1-(2,4-DICHLOROPHENYL)CYCLOPROPANECARBOXYLIC ACID", "inchikey": "MIBWNJWOBDYPRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Cl2O2/c11-6-1-2-7(8(12)5-6)10(3-4-10)9(13)14/h1-2,5H,3-4H2,(H,13,14)", "smiles": "[O-]C(=O)C1(CC1)c1ccc(Cl)cc1Cl"}, {"compound_id": 2125900, "pref_name": "AZIMILIDE DIHYDROCHLORIDE", "inchikey": "HHPSICLSNHCSNZ-BYEGLACWSA-N", "inchi": "InChI=1S/C23H28ClN5O3.2ClH/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18;;/h4-9,16H,2-3,10-15,17H2,1H3;2*1H/b25-16+;;", "smiles": "CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1.Cl.Cl"}, {"compound_id": 3246684, "pref_name": "1-PHENYLCYCLOPENTANECARBONITRILE", "inchikey": "GDXMFFGTPGAGGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2", "smiles": "N#CC1(CCCC1)c1ccccc1"}, {"compound_id": 3193287, "pref_name": "3-(3,5-DICHLOROPHENYL)-5-(METHOXYMETHYL)-5-METHYLOXAZOLIDINE-2,4-DIONE", "inchikey": "FTCOKXNKPOUEFH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11Cl2NO4/c1-12(6-18-2)10(16)15(11(17)19-12)9-4-7(13)3-8(14)5-9/h3-5H,6H2,1-2H3", "smiles": "O=C1OC(C(=O)N1C=2C=C(Cl)C=C(Cl)C2)(C)COC"}, {"compound_id": 3237994, "pref_name": "2,3,4,5,6-PENTACHLOROBENZENESULFONIC ACID", "inchikey": "HTGQVPLFCQARQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HCl5O3S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H,12,13,14)", "smiles": "OS(=O)(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3444206, "pref_name": "N(1)-ACETOPHENOLIDENE-N(2)-T(3)-METHYL-R(2),C(6)-DIPHENYLPIPERIDIN-4-ONE AZINE", "inchikey": "PTEMWXZBKWKZKV-RBKAGDAXSA-N", "inchi": "InChI=1S/C26H27N3/c1-19-24(29-28-20(2)21-12-6-3-7-13-21)18-25(22-14-8-4-9-15-22)27-26(19)23-16-10-5-11-17-23/h3-17,19,25-27H,18H2,1-2H3/b28-20+,29-24+", "smiles": "CC1C(NC(C/C/1=N\\N=C(/C)\\c2ccccc2)c3ccccc3)c4ccccc4"}, {"compound_id": 3232202, "pref_name": "MERALLURIDE", "inchikey": "ZRXNZKPGLBQLJV-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H15N2O5.Hg.H2O/c1-6(16-2)5-10-9(15)11-7(12)3-4-8(13)14;;/h6H,1,3-5H2,2H3,(H,13,14)(H2,10,11,12,15);;1H2/q;+1;/p-1", "smiles": "COC(CNC(=O)NC(=O)CCC(O)=O)C[Hg]O;O|[Hg]CC(CNC(=O)NC(=O)CCC(O)=O)OC.CN1C(=O)N(C)c2nc[nH]c2C1=O"}, {"compound_id": 3231152, "pref_name": "DIPHENYLMETHYL (6R-TRANS)-3-METHYL-8-OXO-7-(PHENOXYACETAMIDO)-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE", "inchikey": "AUNFRQANODILJJ-CUBQBAPOSA-N", "inchi": "InChI=1/C29H26N2O5S/c1-19-18-37-28-24(30-23(32)17-35-22-15-9-4-10-16-22)27(33)31(28)25(19)29(34)36-26(20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)", "smiles": "O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C3=C(C)CSC4N3C(=O)C4NC(=O)COC=5C=CC=CC5"}, {"compound_id": 3218803, "pref_name": "GLYCERYL DILAURATE", "inchikey": "OQQOAWVKVDAJOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC"}, {"compound_id": 3200124, "pref_name": "3,3-DIMETHYLBUTYL-DIMETHYLCHLORO-SILANE", "inchikey": "LGEJHPHGNSBWOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19ClSi/c1-8(2,3)6-7-10(4,5)9/h6-7H2,1-5H3", "smiles": "CC(C)(C)CC[Si](C)(C)Cl"}, {"compound_id": 3431100, "pref_name": "(E)-N'-(2-NITROBENZYLIDENE)ISONICOTINOHYDRAZIDE ", "inchikey": "NXYCDDZNBGFGMD-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H10N4O3/c18-13(10-5-7-14-8-6-10)16-15-9-11-3-1-2-4-12(11)17(19)20/h1-9H,(H,16,18)/b15-9+", "smiles": "[O-][N+](=O)c1ccccc1\\C=N\\NC(=O)c2ccncc2"}, {"compound_id": 2321993, "pref_name": "IOXAGLATE MEGLUMINE", "inchikey": "HUHDYASLFWQVOL-WZTVWXICSA-N", "inchi": "InChI=1S/C24H21I6N5O8.C7H17NO5/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43;1-8-2-4(10)6(12)7(13)5(11)3-9/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3446800, "pref_name": "N-BENZOYLAMINORHODANINE", "inchikey": "RUROHQISFWQEND-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O2S2/c13-8-6-16-10(15)12(8)11-9(14)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,14)", "smiles": "O=C(NN1C(=O)CSC1=S)c2ccccc2"}, {"compound_id": 3455196, "pref_name": "N-((4-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-3-FLUOROPHENYL)(METHYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "UEQLIMFVTUJELN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13ClF6N2O3/c1-31(21(33)30-20(32)19-14(24)3-2-4-15(19)25)12-6-8-18(16(26)10-12)34-17-7-5-11(9-13(17)23)22(27,28)29/h2-10H,1H3,(H,30,32,33)", "smiles": "CN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(Oc3ccc(cc3Cl)C(F)(F)F)c(F)c2"}, {"compound_id": 3210806, "pref_name": "11,15-DIMETHYL-7,10,13,16,19-PENTAOXAPENTACOSANE-9,17-DIOL", "inchikey": "IUQSQGHDEWZMCR-UHFFFAOYSA-N", "inchi": "InChI=1/C22H46O7/c1-5-7-9-11-13-25-17-21(23)28-19(3)15-27-16-20(4)29-22(24)18-26-14-12-10-8-6-2/h19-24H,5-18H2,1-4H3", "smiles": "OC(OC(C)COCC(OC(O)COCCCCCC)C)COCCCCCC"}, {"compound_id": 3209750, "pref_name": "4'-DODECYL[1,1'-BIPHENYL]-4-CARBONITRILE", "inchikey": "YTXPODSLSFRTBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H33N/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-17-24(18-14-22)25-19-15-23(21-26)16-20-25/h13-20H,2-12H2,1H3", "smiles": "N#CC=1C=CC(=CC1)C2=CC=C(C=C2)CCCCCCCCCCCC"}, {"compound_id": 3458890, "pref_name": "2-(2-AMINO-3,5-DICHLORO-PHENYL)-2-(2,4-DICHLOROPHENYLAMINO)-INDAN-1,3-DIONE", "inchikey": "ROUXRLFRFWSWFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12Cl4N2O2/c22-10-5-6-17(15(24)8-10)27-21(14-7-11(23)9-16(25)18(14)26)19(28)12-3-1-2-4-13(12)20(21)29/h1-9,27H,26H2", "smiles": "Nc1c(Cl)cc(Cl)cc1C2(Nc3ccc(Cl)cc3Cl)C(=O)c4ccccc4C2=O"}, {"compound_id": 3457756, "pref_name": "5-METHOXY-1'-((5-(TRIFLUOROMETHYL)FURAN-2-YL)METHYL)-2H-SPIRO[FURO[2,3-C]PYRIDINE-3,3'-INDOLIN]-2'-ONE", "inchikey": "UAGKOSVYQYDDOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15F3N2O4/c1-28-18-8-14-16(9-25-18)29-11-20(14)13-4-2-3-5-15(13)26(19(20)27)10-12-6-7-17(30-12)21(22,23)24/h2-9H,10-11H2,1H3", "smiles": "COc1cc2c(OCC23C(=O)N(Cc4oc(cc4)C(F)(F)F)c5ccccc35)cn1"}, {"compound_id": 3441677, "pref_name": "CARBAMIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,TETRADECYL ESTER", "inchikey": "OJVKGUZJUWLVFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-18(23)19-17(22)16-15-25-21-20-16/h15H,2-14H2,1H3,(H,19,22,23)", "smiles": "CCCCCCCCCCCCCCOC(=O)NC(=O)c1csnn1"}, {"compound_id": 3438821, "pref_name": "9-(4-METHYLPIPERAZINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "CHVXRAFSZPMVNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O2S/c1-20-5-7-21(8-6-20)18(23)12-2-3-16-14(10-12)13-4-9-24-11-15(13)17(22)19-16/h2-3,10H,4-9,11H2,1H3,(H,19,22)", "smiles": "CN1CCN(CC1)C(=O)c2ccc3NC(=O)C4=C(CCSC4)c3c2"}, {"compound_id": 3207743, "pref_name": "3-PENTANONE, 1-HYDROXY-2-METHYL-", "inchikey": "JYEMLYGXHDIVRA-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H12O2/c1-3-6(8)5(2)4-7/h5,7H,3-4H2,1-2H3/t5-/m0/s1", "smiles": "CCC(=O)C(C)CO"}, {"compound_id": 3429964, "pref_name": "ETHYL 5-AMINO-4-(4-METHOXYPHENYL)-2-METHYL-7,8,9,10-TETRAHYDRO-6H-CYCLOHEPTA[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "ZPMPGNOYMGNLNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O3/c1-4-30-24(28)19-14(2)26-23-21(20(19)15-10-12-16(29-3)13-11-15)22(25)17-8-6-5-7-9-18(17)27-23/h10-13H,4-9H2,1-3H3,(H2,25,26,27)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCCc3c(N)c2c1c4ccc(OC)cc4"}, {"compound_id": 3221084, "pref_name": "ETHYL OXAMATE", "inchikey": "RZMZBHSKPLVQCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO3/c1-2-8-4(7)3(5)6/h2H2,1H3,(H2,5,6)", "smiles": "CCOC(=O)C(=O)N"}, {"compound_id": 3219089, "pref_name": "(2-NITROPHENYL)BORONIC ACID", "inchikey": "SFUIGUOONHIVLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6BNO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,9-10H", "smiles": "OB(O)c1ccccc1[N+]([O-])=O"}, {"compound_id": 2322162, "pref_name": "POTASSIUM OXYBATE", "inchikey": "TXSIWDVUJVMMKM-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H8O3.K/c5-3-1-2-4(6)7;/h5H,1-3H2,(H,6,7);/q;+1/p-1", "smiles": "O=C([O-])CCCO.[K+]"}, {"compound_id": 3216357, "pref_name": "METHYL (E)OCT-3-ENOATE", "inchikey": "HAGXFSMJELVHFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h6-7H,3-5,8H2,1-2H3", "smiles": "O=C(OC)CC=CCCCC"}, {"compound_id": 3453363, "pref_name": "4-METHYL-N-(2-METHYL-4-NITROPHENYL)-3-NITROBENZENESULFONAMIDE", "inchikey": "QEGOPGSJQLMRBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O6S/c1-9-3-5-12(8-14(9)17(20)21)24(22,23)15-13-6-4-11(16(18)19)7-10(13)2/h3-8,15H,1-2H3", "smiles": "Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc2ccc(cc2C)[N+](=O)[O-]"}, {"compound_id": 3214103, "pref_name": "(CHLOROTHIO)FORMYL CHLORIDE", "inchikey": "MNOALXGAYUJNKX-UHFFFAOYSA-N", "inchi": "InChI=1S/CCl2OS/c2-1(4)5-3", "smiles": "ClSC(=O)Cl"}, {"compound_id": 3244569, "pref_name": "CHLORAMPHENICOL CINNAMATE", "inchikey": "OJIANGJGVFMHSC-BQEJJYMNSA-N", "inchi": "InChI=1/C11H12Cl2N2O5.C9H8O2/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;10-9(11)7-6-8-4-2-1-3-5-8/h1-4,8-10,16-17H,5H2,(H,14,18);1-7H,(H,10,11)", "smiles": "OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-].OC(=O)C=Cc2ccccc2"}, {"compound_id": 3230995, "pref_name": "2-FLUORO-6-IODOBENZOIC ACID", "inchikey": "CYCXAPWOBWWNRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4FIO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)", "smiles": "C1=CC(=C(C(=C1)I)C(=O)O)F"}, {"compound_id": 3458253, "pref_name": "1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID BIPHENYL-4-YL ESTER", "inchikey": "LKFQOLPXXIWPRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19N3O2/c31-27(32-24-13-11-21(12-14-24)20-7-3-1-4-8-20)25-19-30(23-9-5-2-6-10-23)29-26(25)22-15-17-28-18-16-22/h1-19H", "smiles": "O=C(Oc1ccc(cc1)c2ccccc2)c3cn(nc3c4ccncc4)c5ccccc5"}, {"compound_id": 3457294, "pref_name": "2,6-DICHLORO-N-(7-FLUORO-5-METHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "OPUDUZFZUWMMRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2FN5O3S/c1-23-12-16-8(15)5-9-17-11(18-20(9)12)19-24(21,22)10-6(13)3-2-4-7(10)14/h2-5H,1H3,(H,18,19)", "smiles": "COc1nc(F)cc2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nn12"}, {"compound_id": 3227342, "pref_name": "3,16A-DIHYDROXYESTRA-1,3,5(10)-TRIEN-17-ONE 3,16-DIACETATE", "inchikey": "QZQSENRWYLQIPC-JPVHLGFFSA-N", "inchi": "InChI=1/C22H26O5/c1-12(23)26-15-5-7-16-14(10-15)4-6-18-17(16)8-9-22(3)19(18)11-20(21(22)25)27-13(2)24/h5,7,10,17-20H,4,6,8-9,11H2,1-3H3", "smiles": "O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C(=O)C(OC(=O)C)CC34)C)C"}, {"compound_id": 3224732, "pref_name": "TETRASODIUM PYROPHOSPHATE", "inchikey": "FQENQNTWSFEDLI-UHFFFAOYSA-J", "inchi": "InChI=1/4Na.H4O7P2/c;;;;1-8(2,3)7-9(4,5)6/h;;;;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].[O-]P(=O)([O-])OP(=O)([O-])[O-]"}, {"compound_id": 3222779, "pref_name": "2',6'-BIS(DIETHYLAMINO)SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "VZVZCIMEWLCMAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C28H30N2O3/c1-5-29(6-2)19-14-16-25-24(17-19)28(22-12-10-9-11-21(22)27(31)33-28)23-15-13-20(18-26(23)32-25)30(7-3)8-4/h9-18H,5-8H2,1-4H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)N(CC)CC)N(CC)CC)C=5C=CC=CC15"}, {"compound_id": 3431467, "pref_name": "(E)-3-(4-DIMETHYLAMINOPHENYL)-1-(4-FLUOROPHENYL)-2-PROPEN-1-ONE ", "inchikey": "WXIXYWVTPSVBET-LFYBBSHMSA-N", "inchi": "InChI=1S/C17H16FNO/c1-19(2)16-10-3-13(4-11-16)5-12-17(20)14-6-8-15(18)9-7-14/h3-12H,1-2H3/b12-5+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2ccc(F)cc2)cc1"}, {"compound_id": 2128404, "pref_name": "TELATINIB", "inchikey": "QFCXANHHBCGMAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)", "smiles": "CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1"}, {"compound_id": 3247999, "pref_name": "2-(4-BROMO-2,5-DIMETHOXYPHENYL)ETHYLAMINE", "inchikey": "YMHOBZXQZVXHBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3", "smiles": "COc1cc(CCN)c(OC)cc1Br"}, {"compound_id": 3456752, "pref_name": "1-(6-CHLORO-3,4-DIHYDRO-3-ISOPROPYL-2-(1H-1,2,4-TRIAZOL-1-YL)-QUINAZOLIN-4-YL)PROPAN-2-ONE", "inchikey": "RPGHLTVXWVYGMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClN5O/c1-10(2)22-15(6-11(3)23)13-7-12(17)4-5-14(13)20-16(22)21-9-18-8-19-21/h4-5,7-10,15H,6H2,1-3H3", "smiles": "CC(C)N1C(CC(=O)C)c2cc(Cl)ccc2N=C1n3cncn3"}, {"compound_id": 3222886, "pref_name": "3,3-DIMETHYLBICYCLO[2.2.1]HEPTANE-2-METHANOL", "inchikey": "GICBKEFIACFATK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-10(2)8-4-3-7(5-8)9(10)6-11/h7-9,11H,3-6H2,1-2H3", "smiles": "OCC1C2CCC(C2)C1(C)C"}, {"compound_id": 3206916, "pref_name": "5(4H)-OXAZOLONE, 4,4'-(1,4-PHENYLENEDIMETHYLIDYNE)BIS[2-PHENYL-", "inchikey": "XYSKEVMXUOWHBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16N2O4/c29-25-21(27-23(31-25)19-7-3-1-4-8-19)15-17-11-13-18(14-12-17)16-22-26(30)32-24(28-22)20-9-5-2-6-10-20/h1-16H/b21-15+,22-16+", "smiles": "O=C1OC(=N/C/1=C/c1ccc(/C=C2/N=C(OC2=O)c2ccccc2)cc1)c1ccccc1"}, {"compound_id": 3213951, "pref_name": "SODIUM 2-[[2-AMINO-8-HYDROXY-6-[(METHYLANILINO)SULPHONYL]-1-NAPHTHYL]AZO]-4-[[4-CHLORO-6-[(2-METHOXYETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]BENZENESULPHONATE", "inchikey": "JGJYSCOHNZYRCU-UHFFFAOYSA-M", "inchi": "InChI=1/C29H28ClN9O7S2.Na/c1-16-5-3-4-6-21(16)39-47(41,42)19-13-17-7-9-20(31)26(25(17)23(40)15-19)38-37-22-14-18(8-10-24(22)48(43,44)45)33-29-35-27(30)34-28(36-29)32-11-12-46-2;/h3-10,13-15,39-40H,11-12,31H2,1-2H3,(H,43,44,45)(H2,32,33,34,35,36);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(C=C1N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)NC=4C=CC=CC4C)NC5=NC(Cl)=NC(=N5)NCCOC"}, {"compound_id": 3201102, "pref_name": "(9R)-6'-METHOXYCINCHONAN-9-OL", "inchikey": "LOUPRKONTZGTKE-AFHBHXEDSA-N", "inchi": "InChI=1/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3", "smiles": "COc1ccc2nccc([C@@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1"}, {"compound_id": 3453799, "pref_name": "N-(4-CHLORO-2-METHYLPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "QJCNQLBHMKTFPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O/c1-3-14-13-7-12-10-5-4-9(11)6-8(10)2/h4-7H,3H2,1-2H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1ccc(Cl)cc1C"}, {"compound_id": 3434440, "pref_name": "CARABRYL NICOTINATE", "inchikey": "ZOCZASGQROBVMU-KMPRNUFVSA-N", "inchi": "InChI=1S/C21H25NO4/c1-12(25-20(24)14-5-4-8-22-11-14)6-7-16-17-9-15-13(2)19(23)26-18(15)10-21(16,17)3/h4-5,8,11-12,15-18H,2,6-7,9-10H2,1,3H3/t12?,15-,16?,17+,18-,21-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4cccnc4"}, {"compound_id": 3245236, "pref_name": "DICHLOROMETHYL(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)SILANE", "inchikey": "ZWTVXVXHLIUGIF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7Cl2F13Si/c10-3(11)25-2-1-4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h3H,1-2,25H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[SiH2]C(Cl)Cl"}, {"compound_id": 3225104, "pref_name": "SODIUM 3-[(4-AMINOPHENYL)AZO]-4-CHLOROBENZENESULPHONATE", "inchikey": "LVTVPHDHZAQTKZ-UHFFFAOYSA-M", "inchi": "InChI=1/C12H10ClN3O3S.Na/c13-11-6-5-10(20(17,18)19)7-12(11)16-15-9-3-1-8(14)2-4-9;/h1-7H,14H2,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(Cl)C(N=NC2=CC=C(N)C=C2)=C1"}, {"compound_id": 3252905, "pref_name": "2-DEOXY-ERYTHRO-PENTOSE", "inchikey": "ASJSAQIRZKANQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2", "smiles": "OCC(O)C(O)CC=O"}, {"compound_id": 3433936, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-(4-CHLOROPHENOXY)PROPANOATE", "inchikey": "YLOASUMBTVBROT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14BrCl2F3N2O3/c1-12(33-16-8-6-15(25)7-9-16)21(31)32-11-30-19(13-2-4-14(24)5-3-13)17(10-29)18(23)20(30)22(26,27)28/h2-9,12H,11H2,1H3", "smiles": "CC(Oc1ccc(Cl)cc1)C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F"}, {"compound_id": 3212235, "pref_name": "EXO-2-BORNANAMINE", "inchikey": "MDFWXZBEVCOVIO-OYNCUSHFSA-N", "inchi": "InChI=1/C10H19N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6,11H2,1-3H3", "smiles": "CC1(C)[C@H]2CC[C@]1(C)[C@@H](N)C2"}, {"compound_id": 3215738, "pref_name": "2-METHYL-6-NITROBENZOXAZOLE", "inchikey": "DPVZLXWUFYMLBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O3/c1-5-9-7-3-2-6(10(11)12)4-8(7)13-5/h2-4H,1H3", "smiles": "Cc1nc2c(o1)cc(cc2)[N+](=O)[O-]"}, {"compound_id": 3433553, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(Z)-KETOXIME N-O-DECYL ETHER", "inchikey": "DFIXEXVGTKPPDG-QBDURLHVSA-N", "inchi": "InChI=1S/C23H41NO/c1-6-7-8-9-10-11-12-13-19-25-24-21(3)16-17-22-20(2)15-14-18-23(22,4)5/h15-17,22H,6-14,18-19H2,1-5H3/b17-16+,24-21-", "smiles": "CCCCCCCCCCO\\N=C(\\C)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3226610, "pref_name": "4-BROMO-3,5-DIMETHOXYBENZALDEHYDE", "inchikey": "UGBJRYUNSXFPOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3", "smiles": "COc1cc(C=O)cc(OC)c1Br"}, {"compound_id": 3237528, "pref_name": "4-(2-AMINOETHYL)GUAIACOL HYDROCHLORIDE", "inchikey": "AWRIOTVUTPLWLF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO2.ClH/c1-12-9-6-7(4-5-10)2-3-8(9)11;/h2-3,6,11H,4-5,10H2,1H3;1H", "smiles": "Cl.COc1cc(CCN)ccc1O"}, {"compound_id": 3450560, "pref_name": "PROPYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLPENTANOATE", "inchikey": "HKXPXACCCHKVNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28N4O5S/c1-6-9-25-14(21)13(10-12(4)5)26(23,24)15-17-11-20(18-15)16(22)19(7-2)8-3/h11-13H,6-10H2,1-5H3", "smiles": "CCCOC(=O)C(CC(C)C)S(=O)(=O)c1ncn(n1)C(=O)N(CC)CC"}, {"compound_id": 3457709, "pref_name": "N-(3-BROMOPHENYL)-4-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-AMINE", "inchikey": "FQFKTZBCILZWPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19BrN4O2/c18-13-7-4-8-14(9-13)20-17-19-10-15(22-23)16(21-17)24-11-12-5-2-1-3-6-12/h4,7-10,12H,1-3,5-6,11H2,(H,19,20,21)", "smiles": "Brc1cccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)c1"}, {"compound_id": 3460588, "pref_name": "1-(4-(4-METHYLPIPERAZINE-1-CARBONYL)PHENYL)-3-(3-(PIPERIDINE-1-CARBONYL)PHENYL)UREA", "inchikey": "ZPDBJFUZOTUALE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N5O3/c1-28-14-16-30(17-15-28)23(31)19-8-10-21(11-9-19)26-25(33)27-22-7-5-6-20(18-22)24(32)29-12-3-2-4-13-29/h5-11,18H,2-4,12-17H2,1H3,(H2,26,27,33)", "smiles": "CN1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3cccc(c3)C(=O)N4CCCCC4)cc2"}, {"compound_id": 3239006, "pref_name": "METHANESULFONIC ACID, [(3-METHYLPHENYL)AMINO]-", "inchikey": "GKLLAQQMVKEFPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3S/c1-7-3-2-4-8(5-7)9-6-13(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12)", "smiles": "Cc1cccc(NCS(=O)(=O)O)c1"}, {"compound_id": 3246779, "pref_name": "((1,1-DIMETHYLETHYL)THIO)ACETIC ACID", "inchikey": "JXOAXKCHGMRTGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2S/c1-6(2,3)9-4-5(7)8/h4H2,1-3H3,(H,7,8)", "smiles": "CC(C)(C)SCC(=O)O"}, {"compound_id": 3242010, "pref_name": "3,5-DICHLOROBIPHENYL", "inchikey": "QHZSDTDMQZPUKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H", "smiles": "Clc1cc(Cl)cc(c1)-c1ccccc1"}, {"compound_id": 3204223, "pref_name": "2,5-HEXANEDIONE", "inchikey": "OJVAMHKKJGICOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3", "smiles": "CC(=O)CCC(C)=O"}, {"compound_id": 3242000, "pref_name": "3,9-DICYANOPHENANTHRENE", "inchikey": "WBWPSANNFOGIFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8N2/c17-9-11-5-6-12-8-13(10-18)14-3-1-2-4-15(14)16(12)7-11/h1-8H", "smiles": "N#Cc1ccc2cc(C#N)c3ccccc3c2c1"}, {"compound_id": 3457604, "pref_name": "ACONITANE-3,8,13,14-TETROL,20-ETHYL-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY-14-BENZOATE 3,8-DIACETATE,(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,16-BETA)", "inchikey": "SETYSPQJJWEOEA-CZXQAPHYSA-N", "inchi": "InChI=1S/C36H49NO11/c1-8-37-17-33(18-42-4)23(46-19(2)38)14-24(43-5)36-22-15-34(41)25(44-6)16-35(48-20(3)39,27(30(36)37)28(45-7)29(33)36)26(22)31(34)47-32(40)21-12-10-9-11-13-21/h9-13,22-31,41H,8,14-18H2,1-7H3/t22-,23-,24+,25+,26-,27-,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1", "smiles": "CCN1C[C@]2(COC)[C@@H](C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](C[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@H]([C@H](OC)[C@H]23)C14)OC)OC(=O)C"}, {"compound_id": 3434619, "pref_name": "((2R,3S,5R)-3-ACETOXY-5-(3-(4-NITROPHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-2-YL)METHYL ACETATE", "inchikey": "VSRVKOLQEDFQMU-ARFHVFGLSA-N", "inchi": "InChI=1S/C17H18N4O9Se/c1-10(22)28-8-15-14(29-11(2)23)7-16(30-15)20-9-18-17(19-20)31(26,27)13-5-3-12(4-6-13)21(24)25/h3-6,9,14-16H,7-8H2,1-2H3/t14-,15+,16+/m0/s1", "smiles": "CC(=O)OC[C@H]1O[C@H](C[C@@H]1OC(=O)C)n2cnc(n2)[Se](=O)(=O)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3251048, "pref_name": "BENODANIL", "inchikey": "LJOZMWRYMKECFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)", "smiles": "Ic1ccccc1C(=O)Nc1ccccc1"}, {"compound_id": 3434020, "pref_name": "(5-(3-FLUOROPHENYL)FURAN-2-YL)METHYL 2-CHLOROBENZOYLCARBAMATE", "inchikey": "ZXPIBQDECLWDLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClFNO4/c20-16-7-2-1-6-15(16)18(23)22-19(24)25-11-14-8-9-17(26-14)12-4-3-5-13(21)10-12/h1-10H,11H2,(H,22,23,24)", "smiles": "Fc1cccc(c1)c2oc(COC(=O)NC(=O)c3ccccc3Cl)cc2"}, {"compound_id": 3239517, "pref_name": "CYCLOHEXAMETHYLENE CARBAMIDE", "inchikey": "BZDSNHCMPJUKOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2O/c16-13(14-9-5-1-2-6-10-14)15-11-7-3-4-8-12-15/h1-12H2", "smiles": "O=C(N1CCCCCC1)N2CCCCCC2"}, {"compound_id": 3238555, "pref_name": "PHOSPHONIC ACID, [[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]METHYL]-, DIOCTADECYL ESTER", "inchikey": "SAJFQHPVIYPPEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H97O4P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-54-56(53,45-46-43-47(50(3,4)5)49(52)48(44-46)51(6,7)8)55-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44,52H,9-42,45H2,1-8H3", "smiles": "CCCCCCCCCCCCCCCCCCOP(=O)(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3257077, "pref_name": "5(S)-HYDROPEROXYEICOSATETRAENOIC ACID", "inchikey": "JNUUNUQHXIOFDA-JGKLHWIESA-N", "inchi": "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1", "smiles": "CCCCCC=C/C/C=CCC=C/C=C/[C@H](CCCC(O)=O)OO"}, {"compound_id": 3259122, "pref_name": "(+)-LYCOCTONINE (ROYLINE)", "inchikey": "YOTUXHIWBVZAJQ-YAEAOFIFSA-N", "inchi": "InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)CO"}, {"compound_id": 2320375, "pref_name": "GS 6201", "inchikey": "KOYXXLLNCXWUNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)", "smiles": "CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O"}, {"compound_id": 3440012, "pref_name": "2-[4-(4-CHLOROBENZAMIDO)PHENYL]BENZOTHIAZOLE", "inchikey": "NKJQDYHZZJASBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClN2OS/c21-15-9-5-13(6-10-15)19(24)22-16-11-7-14(8-12-16)20-23-17-3-1-2-4-18(17)25-20/h1-12H,(H,22,24)", "smiles": "Clc1ccc(cc1)C(=O)Nc2ccc(cc2)c3nc4ccccc4s3"}, {"compound_id": 3224938, "pref_name": "4-{2-[2,5-DICHLORO-4-(METHYLSULFAMOYL)PHENYL]HYDRAZINYLIDENE}-N-(2-METHYLPHENYL)-3-OXO-3,4-DIHYDRONAPHTHALENE-2-CARBOXAMIDE", "inchikey": "YCYYIMYGRULBKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl2N4O4S/c1-14-7-3-6-10-20(14)29-25(33)17-11-15-8-4-5-9-16(15)23(24(17)32)31-30-21-12-19(27)22(13-18(21)26)36(34,35)28-2/h3-13,28,32H,1-2H3,(H,29,33)", "smiles": "CNS(=O)(=O)c1cc(Cl)c(cc1Cl)N=Nc1c(O)c(cc2ccccc12)C(=O)Nc1ccccc1C"}, {"compound_id": 3195562, "pref_name": "1,2,4,6,8-PENTACHLORODIBENZOFURAN", "inchikey": "JDTUAYPJSSXDNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-5-9-10(17)6(14)3-8(16)12(9)18-11(5)7(15)2-4/h1-3H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3C2=C1;Clc1cc(Cl)c2oc3c(Cl)cc(Cl)c(Cl)c3c2c1"}, {"compound_id": 3439738, "pref_name": "ETHYL-2-METHYL-4-(2-HYDROXY PHENYL)-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE-3-CARBOXYLATE", "inchikey": "VKSQWDYIDVONRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O3S/c1-3-25-19(24)17-12(2)21-20-22(14-9-5-7-11-16(14)26-20)18(17)13-8-4-6-10-15(13)23/h4-11,18,23H,3H2,1-2H3", "smiles": "CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c4ccccc4O"}, {"compound_id": 3258810, "pref_name": "FURAZOLIUM CHLORIDE", "inchikey": "QWNNGDMXFGRSPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N3O3S/c13-12(14)8-2-1-7(15-8)6-5-16-9-10-3-4-11(6)9/h1-2,5H,3-4H2", "smiles": "[H+].[Cl-].[O-][N+](=O)c1oc(cc1)C2=CSC3=NCCN23"}, {"compound_id": 3253398, "pref_name": "1,2,3,7,8,9-HEXACHLORODIBENZO-P-DIOXIN (1,2,3,7,8,9-HXCDD)", "inchikey": "LGIRBUBHIWTVCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H", "smiles": "ClC1=CC2=C(OC3=C(O2)C=C(Cl)C(Cl)=C3Cl)C(Cl)=C1Cl"}, {"compound_id": 3215049, "pref_name": "METIPIROX", "inchikey": "QVWDCUMRWIBGJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c1-5-3-6(2)8(10)7(9)4-5/h3-4,10H,1-2H3", "smiles": "CC1=CC(=O)N(O)C(=C1)C"}, {"compound_id": 3223552, "pref_name": "POLYOXYETHYLENE ISODECYL ETHER", "inchikey": "LHTCFGRXHNJRBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O2/c1-12(2)8-6-4-3-5-7-10-14-11-9-13/h12-13H,3-11H2,1-2H3", "smiles": "CC(C)CCCCCCCOCCO"}, {"compound_id": 3199321, "pref_name": "N-[10B-HYDROXY-3,6-DIOXO-2,5-DI(PROPAN-2-YL)OCTAHYDRO-8H-[1,3]OXAZOLO[3,2-A]PYRROLO[2,1-C]PYRAZIN-2-YL]-6-METHYL-9,10-DIDEHYDROERGOLINE-8-CARBOXIMIDIC ACID", "inchikey": "UJYGDMFEEDNVBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)", "smiles": "CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C"}, {"compound_id": 3249410, "pref_name": "1-NAPHTHALENAMINE, 4-[(4-NITROPHENYL)AZO]-", "inchikey": "YDDXIMLCWVDKRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4O2/c17-15-9-10-16(14-4-2-1-3-13(14)15)19-18-11-5-7-12(8-6-11)20(21)22/h1-10H,17H2/b19-18-", "smiles": "Nc1ccc(N=Nc2ccc(cc2)[N+](=O)[O-])c2c1cccc2"}, {"compound_id": 3204062, "pref_name": "TRANS,TRANS-FARNESOL", "inchikey": "CRDAMVZIKSXKFV-YFVJMOTDSA-N", "inchi": "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCO"}, {"compound_id": 3447627, "pref_name": "(3AR,6AS)-5-CYCLOHEXYLTETRAHYDROFURO[2,3-B]FURAN-2(6AH)-ONE", "inchikey": "URLPUOYAMYJFLH-MAZPRZIYSA-N", "inchi": "InChI=1S/C12H18O3/c13-11-7-9-6-10(14-12(9)15-11)8-4-2-1-3-5-8/h8-10,12H,1-7H2/t9-,10?,12+/m1/s1", "smiles": "O=C1C[C@H]2CC(O[C@H]2O1)C3CCCCC3"}, {"compound_id": 3231641, "pref_name": "38-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36-DODECAOXAOCTATRIACONTYL PALMITATE", "inchikey": "UQTYWDQYCZDPAZ-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCCCC"}, {"compound_id": 3205542, "pref_name": "2,5-FURANDIONE, DIHYDRO-3-METHYLENE-", "inchikey": "OFNISBHGPNMTMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h1-2H2", "smiles": "C=C1CC(=O)OC1=O"}, {"compound_id": 3452066, "pref_name": "2-AMINO-4-(5-BROMO-1H-INDOL-3-YL)-7-METHYL-5-OXO-4,5-DIHYDROPYRANO[4,3-B]PYRAN-3-CARBONITRILE", "inchikey": "OFSQYVOSFLPGHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BrN3O3/c1-8-4-14-16(18(23)24-8)15(11(6-20)17(21)25-14)12-7-22-13-3-2-9(19)5-10(12)13/h2-5,7,15,22H,21H2,1H3", "smiles": "CC1=CC2=C(C(C(=C(N)O2)C#N)c3c[nH]c4ccc(Br)cc34)C(=O)O1"}, {"compound_id": 3234657, "pref_name": "BENZO[B]THIOPHEN-3(2H)-ONE, 2-[[4-(DIMETHYLAMINO)PHENYL]IMINO]-", "inchikey": "XMGJTUPJPBHYCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2OS/c1-18(2)12-9-7-11(8-10-12)17-16-15(19)13-5-3-4-6-14(13)20-16/h3-10H,1-2H3/b17-16+", "smiles": "CN(C)c1ccc(cc1)N=C1Sc2c(cccc2)C1=O"}, {"compound_id": 3228569, "pref_name": "ETHYL 3-(3-FLUORO-4-HYDROXYPHENYL)PROPIONATE", "inchikey": "NZRVUWDDVNJOHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13FO3/c1-2-15-11(14)6-4-8-3-5-10(13)9(12)7-8/h3,5,7,13H,2,4,6H2,1H3", "smiles": "CCOC(=O)CCc1cc(F)c(O)cc1"}, {"compound_id": 3431271, "pref_name": "3-METHYLBUTANOL", "inchikey": "PHTQWCKDNZKARW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3", "smiles": "CC(C)CCO"}, {"compound_id": 3208291, "pref_name": "TRANS-2-PIPERIDINOCYCLOHEXAN-1-OL", "inchikey": "UXCABTUQGBBPPF-QWRGUYRKSA-N", "inchi": "InChI=1/C11H21NO/c13-11-7-3-2-6-10(11)12-8-4-1-5-9-12/h10-11,13H,1-9H2", "smiles": "OC1CCCCC1N2CCCCC2"}, {"compound_id": 3218225, "pref_name": "CYPROLIDOL", "inchikey": "KPUSUIKQQCFQCX-VQTJNVASSA-N", "inchi": "InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2/t19-,20+/m0/s1", "smiles": "OC([C@@H]1C[C@H]1c2ccncc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3431511, "pref_name": "4,4',6-TRIMETHOXY-AURONE", "inchikey": "HOVVZRFSBDVBHE-PXNMLYILSA-N", "inchi": "InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)8-16-18(19)17-14(22-3)9-13(21-2)10-15(17)23-16/h4-10H,1-3H3/b16-8-", "smiles": "COc1ccc(\\C=C\\2/Oc3cc(OC)cc(OC)c3C2=O)cc1"}, {"compound_id": 3225650, "pref_name": "6,13-DICHLORO-3,10-BIS((4-((4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO)DISULPHOPHENYL)AMINO)TRIPHENODIOXAZINE-4,11-DISULPHONIC ACID", "inchikey": "LGGGXWROJCSNTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H18Cl6N12O20S6/c37-17-19-23(73-21-9(45-19)1-3-11(25(21)75(55,56)57)43-13-5-7-15(47-35-51-31(39)49-32(40)52-35)29(79(67,68)69)27(13)77(61,62)63)18(38)20-24(17)74-22-10(46-20)2-4-12(26(22)76(58,59)60)44-14-6-8-16(48-36-53-33(41)50-34(42)54-36)30(80(70,71)72)28(14)78(64,65)66/h1-8,43-44H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,47,49,51,52)(H,48,50,53,54)", "smiles": "OS(=O)(=O)C1=C(NC2=C(C(=C(NC3=NC(Cl)=NC(Cl)=N3)C=C2)S(O)(=O)=O)S(O)(=O)=O)C=CC2=C1OC1=C(Cl)C3=NC4=C(OC3=C(Cl)C1=N2)C(=C(NC1=C(C(=C(NC2=NC(Cl)=NC(Cl)=N2)C=C1)S(O)(=O)=O)S(O)(=O)=O)C=C4)S(O)(=O)=O"}, {"compound_id": 3439643, "pref_name": "1-(7-CYANO-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZIN-6-YL)-3-PHENYLUREA", "inchikey": "ZRPRCMIRRMSWIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O3/c20-13-15-16-7-4-8-24(16)19(26,23-9-11-27-12-10-23)17(15)22-18(25)21-14-5-2-1-3-6-14/h1-3,5-6,17,26H,4,7-12H2,(H2,21,22,25)", "smiles": "OC1(C(NC(=O)Nc2ccccc2)C(=C3CCCN13)C#N)N4CCOCC4"}, {"compound_id": 3433865, "pref_name": "1-(4-CHLOROBENZOYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "HUHYAQTYVBQFSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O2/c1-11(2)19-14-5-3-4-6-15(14)20(17(19)22)16(21)12-7-9-13(18)10-8-12/h3-10H,1H2,2H3", "smiles": "CC(=C)N1C(=O)N(C(=O)c2ccc(Cl)cc2)c3ccccc13"}, {"compound_id": 3430597, "pref_name": "(R)-4'-(1-AMINO-2-(2,5-DIFLUOROPHENYL)ETHYL)BIPHENYL-3-CARBOXAMIDE ", "inchikey": "JYKFWUXBFJJDTP-HXUWFJFHSA-N", "inchi": "InChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1", "smiles": "N[C@H](Cc1cc(F)ccc1F)c2ccc(cc2)c3cccc(c3)C(=O)N"}, {"compound_id": 3427542, "pref_name": "4-(2-HYDROXYPHENYLTHIO)BUTYLPHOSPHONIC ACID ", "inchikey": "DYIRUSZEKXVXKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-2,5-6,11H,3-4,7-8H2,(H2,12,13,14)", "smiles": "Oc1ccccc1SCCCCP(=O)(O)O"}, {"compound_id": 3215973, "pref_name": "ALPHA-(4-PYRIDYL-1-OXIDE)-N-TERT-BUTYLNITRONE", "inchikey": "RNRMWTCECDHNQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8+", "smiles": "CC(C)(C)[N+](=Cc1cc[n+]([O-])cc1)[O-]"}, {"compound_id": 3194632, "pref_name": "DIBUTYLBIS[(1-OXOISOOCTYL)OXY]STANNANE", "inchikey": "SHRAEISUGISTAR-UHFFFAOYSA-L", "inchi": "InChI=1S/2C8H16O2.2C4H9.Sn/c2*1-7(2)5-3-4-6-8(9)10;2*1-3-4-2;/h2*7H,3-6H2,1-2H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2", "smiles": "CCCC[Sn](CCCC)(OC(=O)CCCCC(C)C)OC(=O)CCCCC(C)C"}, {"compound_id": 3250264, "pref_name": "4-TERT-BUTYLCATECHOL", "inchikey": "XESZUVZBAMCAEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3", "smiles": "CC(C)(C)c1ccc(O)c(O)c1"}, {"compound_id": 3458141, "pref_name": "1,3-BIS(4-AMINO-3-FLUOROBENZYL)-4-BENZYL-5-HYDROXY-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "FZEXAWHANIIKFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34F2N4O2/c34-26-17-24(11-14-28(26)36)20-38-30(16-13-22-7-3-1-4-8-22)32(40)31(19-23-9-5-2-6-10-23)39(33(38)41)21-25-12-15-29(37)27(35)18-25/h1-12,14-15,17-18,30-32,40H,13,16,19-21,36-37H2", "smiles": "Nc1ccc(CN2C(CCc3ccccc3)C(O)C(Cc4ccccc4)N(Cc5ccc(N)c(F)c5)C2=O)cc1F"}, {"compound_id": 3254968, "pref_name": "(PHENYLPHOSPHORYL)BIS[(2,4,6-TRIMETHYLPHENYL)METHANONE]", "inchikey": "GUCYFKSBFREPBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27O3P/c1-16-12-18(3)23(19(4)13-16)25(27)30(29,22-10-8-7-9-11-22)26(28)24-20(5)14-17(2)15-21(24)6/h7-15H,1-6H3", "smiles": "Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1"}, {"compound_id": 3257769, "pref_name": "8-QUINOLYL 2-(((4-((THIAZOLE-2-YLAMINO)SULPHONYL)PHENYL)AMINO)CARBONYL)BENZOATE", "inchikey": "UQKUNVLLLNJENL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18N4O5S2/c31-24(29-18-10-12-19(13-11-18)37(33,34)30-26-28-15-16-36-26)20-7-1-2-8-21(20)25(32)35-22-9-3-5-17-6-4-14-27-23(17)22/h1-16H,(H,28,30)(H,29,31)", "smiles": "O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)c1c(cccc1)C(=O)Oc1cccc2cccnc12"}, {"compound_id": 3235514, "pref_name": "1-PROPENE, 1,1-DIBROMO-", "inchikey": "HTEJLXYOJZOXKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Br2/c1-2-3(4)5/h2H,1H3", "smiles": "CC=C(Br)Br"}, {"compound_id": 3252784, "pref_name": "3-O-METHYL 5-O-PYRROLIDIN-3-YL 2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "HTLZEIXVGBRHFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O6/c1-11-16(19(24)28-3)18(13-5-4-6-14(9-13)23(26)27)17(12(2)22-11)20(25)29-15-7-8-21-10-15/h4-6,9,15,18,21-22H,7-8,10H2,1-3H3", "smiles": "CC1=C(C(c2cccc(c2)N(=O)=O)C(=C(C)N1)C(=O)OC1CCNC1)C(=O)OC"}, {"compound_id": 3242712, "pref_name": "TRIALLYL TRIMELLITATE", "inchikey": "GRPURDFRFHUDSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O6/c1-4-9-22-16(19)13-7-8-14(17(20)23-10-5-2)15(12-13)18(21)24-11-6-3/h4-8,12H,1-3,9-11H2", "smiles": "C=CCOC(=O)c1cc(C(=O)OCC=C)c(cc1)C(=O)OCC=C"}, {"compound_id": 3438329, "pref_name": "1-(4-METHOXYPHENYL)-3-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)PROP-2-EN-1-ONE", "inchikey": "HUBCENPYHXPZTD-ISLYRVAYSA-N", "inchi": "InChI=1S/C26H22N2O2/c1-19-24(17-18-25(29)20-13-15-23(30-2)16-14-20)26(21-9-5-3-6-10-21)28(27-19)22-11-7-4-8-12-22/h3-18H,1-2H3/b18-17+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2c(C)nn(c3ccccc3)c2c4ccccc4"}, {"compound_id": 3248983, "pref_name": "2-CHLORO-N-METHOXY-N-METHYLACETAMIDE", "inchikey": "SCOJKGRNQDKFRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8ClNO2/c1-6(8-2)4(7)3-5/h3H2,1-2H3", "smiles": "CON(C)C(=O)CCl"}, {"compound_id": 3246913, "pref_name": "2,3,3',4,4'-PENTA-O-ACETYLSUCROSE", "inchikey": "UMOFHQSJMUINFR-UHFFFAOYSA-N", "inchi": "InChI=1/C22H32O16/c1-9(26)31-16-14(6-23)36-21(19(34-12(4)29)18(16)33-11(3)28)38-22(8-25)20(35-13(5)30)17(32-10(2)27)15(7-24)37-22/h14-21,23-25H,6-8H2,1-5H3", "smiles": "O=C(OC1C(OC(CO)C(OC(=O)C)C1OC(=O)C)OC2(OC(CO)C(OC(=O)C)C2OC(=O)C)CO)C"}, {"compound_id": 3228461, "pref_name": "7-KETO-8-AMINOPELARGONIC ACID", "inchikey": "GUAHPAJOXVYFON-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)", "smiles": "CC(N)C(=O)CCCCCC(O)=O"}, {"compound_id": 3446968, "pref_name": "5-(FURAN-2-YL)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "UUBKWODOINKONV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O2S/c11-6-8-7-5(10-6)4-2-1-3-9-4/h1-3H,(H,8,11)", "smiles": "Sc1oc(nn1)c2occc2"}, {"compound_id": 3231020, "pref_name": "(1E,3Z)-1,4-DICHLOROBUTA-1,3-DIENE", "inchikey": "LDZSRRMBFGBOAE-HSFFGMMNSA-N", "inchi": "InChI=1/C4H4Cl2/c5-3-1-2-4-6/h1-4H", "smiles": "ClC=CC=CCl"}, {"compound_id": 3225775, "pref_name": "9-NITROSO-9H-CARBAZOLE", "inchikey": "XPKSVCWBMBPUPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O/c15-13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H", "smiles": "O=Nn1c2c(cccc2)c2c1cccc2"}, {"compound_id": 3449965, "pref_name": "3,5-BIS-(4'-METHOXYPHENYL)-ISOXAZOLE", "inchikey": "OFUJZKSPFSYMPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO3/c1-19-14-7-3-12(4-8-14)16-11-17(21-18-16)13-5-9-15(20-2)10-6-13/h3-11H,1-2H3", "smiles": "COc1ccc(cc1)c2onc(c2)c3ccc(OC)cc3"}, {"compound_id": 3245527, "pref_name": "PHOSPHORIC ACID, BUTYL 2-ETHOXYETHYL ESTER", "inchikey": "NEDVNUPDHHLVKV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19O5P/c1-3-5-6-12-14(9,10)13-8-7-11-4-2/h3-8H2,1-2H3,(H,9,10)", "smiles": "O=P(O)(OCCOCC)OCCCC"}, {"compound_id": 3235608, "pref_name": "1,2,3,7,8-PENTABROMODIBENZO-P-DIOXIN", "inchikey": "ZIFMQFDZODRVTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H", "smiles": "Brc1cc2Oc3cc(Br)c(Br)c(Br)c3Oc2cc1Br"}, {"compound_id": 3209038, "pref_name": "HYDROCHLORIC ACID", "inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N", "inchi": "InChI=1S/ClH/h1H", "smiles": "Cl"}, {"compound_id": 3196096, "pref_name": "PENTACHLOROBENZENETHIOL", "inchikey": "LLMLGZUZTFMXSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HCl5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H", "smiles": "Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3435657, "pref_name": "2-ACETAMIDO-N-(2-CHLOROBENZYL)ACRYLAMIDE", "inchikey": "MJCOYJCJKNZROP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN2O2/c1-8(15-9(2)16)12(17)14-7-10-5-3-4-6-11(10)13/h3-6H,1,7H2,2H3,(H,14,17)(H,15,16)", "smiles": "CC(=O)NC(=C)C(=O)NCc1ccccc1Cl"}, {"compound_id": 3251502, "pref_name": "1-(4-AMMONIO-2-METHYLPYRIMIDIN-5-YL)-3-(2-HYDROXYETHYL)-2-METHYLPYRIDINIUM DIBROMIDE", "inchikey": "HSKZJOLRIRIARM-UHFFFAOYSA-M", "inchi": "InChI=1/C13H17N4O.2BrH/c1-9-11(5-7-18)4-3-6-17(9)12-8-15-10(2)16-13(12)14;;/h3-4,6,8,18H,5,7H2,1-2H3,(H2,14,15,16);2*1H/q+1;;/p-1", "smiles": "[Br-].[Br-].OCCC=1C=CC=[N+](C=2C=NC(=NC2[NH3+])C)C1C"}, {"compound_id": 3214081, "pref_name": "PHOSPHORODITHIOIC ACID, MIXED O,O-BIS(SEC-BU AND 1,3-DIMETHYLBUTYL) ESTERS", "inchikey": "KRJZWRMOMAVUBC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H23O2PS2/c1-6-9(4)11-13(14,15)12-10(5)7-8(2)3/h8-10H,6-7H2,1-5H3,(H,14,15)", "smiles": "S=P(S)(OC(C)CC)OC(C)CC(C)C"}, {"compound_id": 3239806, "pref_name": "FLETAZEPAM", "inchikey": "CIZCSUNUBQXVFP-UHFFFAOYSA-N", "inchi": "InChI=1/C17H13ClF4N2/c18-11-5-6-15-13(9-11)16(12-3-1-2-4-14(12)19)23-7-8-24(15)10-17(20,21)22/h1-6,9H,7-8,10H2", "smiles": "FC=1C=CC=CC1C2=NCCN(C=3C=CC(Cl)=CC23)CC(F)(F)F"}, {"compound_id": 3220127, "pref_name": "4H-1-BENZOPYRAN-4-ONE, 2,3-DIHYDRO-6,7-DIMETHOXY-2,2-DIMETHYL-", "inchikey": "OMWVNQFGCGNZHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6H,7H2,1-4H3", "smiles": "COc1cc2c(cc1OC)C(=O)CC(C)(C)O2"}, {"compound_id": 3239596, "pref_name": "5H-CYCLOPENTA[H]QUINAZOLINE, 6,7,8,9-TETRAHYDRO-7,7,8,9,9-PENTAMETHYL-", "inchikey": "YVFVTDLZSKSFCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2/c1-10-15(2,3)12-7-6-11-8-17-9-18-14(11)13(12)16(10,4)5/h8-10H,6-7H2,1-5H3", "smiles": "CC1C(C)(C)C2=C(c3ncncc3CC2)C1(C)C"}, {"compound_id": 3445134, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 4-BROMO-3-METHYLBENZOATE", "inchikey": "JEFQGPSQVNPGQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrNO4/c1-11-10-12(6-7-15(11)19)18(23)24-9-8-20-16(21)13-4-2-3-5-14(13)17(20)22/h2-7,10H,8-9H2,1H3", "smiles": "Cc1cc(ccc1Br)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3426943, "pref_name": "FERULIC ACID", "inchikey": "KSEBMYQBYZTDHS-HWKANZROSA-N", "inchi": "InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+", "smiles": "COc1cc(\\C=C\\C(=O)O)ccc1O"}, {"compound_id": 2128381, "pref_name": "TAZOBACTAM SODIUM", "inchikey": "RFMIKMMOLPNEDG-QVUDESDKSA-M", "inchi": "InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7-,8+,10+;/m1./s1", "smiles": "C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]"}, {"compound_id": 3450566, "pref_name": "ISOPROPYL 2-(1-(DIISOPROPYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLPENTANOATE", "inchikey": "BTFSTXSEVRGEPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32N4O5S/c1-11(2)9-15(16(23)27-14(7)8)28(25,26)17-19-10-21(20-17)18(24)22(12(3)4)13(5)6/h10-15H,9H2,1-8H3", "smiles": "CC(C)CC(C(=O)OC(C)C)S(=O)(=O)c1ncn(n1)C(=O)N(C(C)C)C(C)C"}, {"compound_id": 3216581, "pref_name": "MYROPHINE [INN:BAN:DCF]", "inchikey": "GODGZZGKTZQSAL-VXFFQEMOSA-N", "inchi": "InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1", "smiles": "CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3C)=C(OCC1=CC=CC=C1)C=C4"}, {"compound_id": 3206342, "pref_name": "(4S)-4-CYCLOHEXYL-L-PROLINE--HYDROGEN CHLORIDE (1/1)", "inchikey": "BHGFUQJUTOVQOS-UXQCFNEQSA-N", "inchi": "InChI=1S/C11H19NO2.ClH/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8;/h8-10,12H,1-7H2,(H,13,14);1H/t9-,10+;/m1./s1", "smiles": "Cl.C1(CCCCC1)[C@@H]1C[C@H](NC1)C(=O)O"}, {"compound_id": 3225805, "pref_name": "3-(PERFLUORO(13-METHYL)TETRADECYL)-2-HYDROXYPROPYL ACRYLATE", "inchikey": "UKOJGDIRVHIDJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H9F31O3/c1-2-6(54)55-4-5(53)3-7(22,23)9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)18(43,44)16(39,40)14(35,36)12(31,32)10(27,28)8(24,20(47,48)49)21(50,51)52/h2,5,53H,1,3-4H2", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(O)COC(=O)C=C"}, {"compound_id": 3245876, "pref_name": "4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL 4-GUANIDINOBENZOATE MONOHYDROCHLORIDE", "inchikey": "DAFWZROYEOVJAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O4/c1-10-8-16(22)25-15-9-13(6-7-14(10)15)24-17(23)11-2-4-12(5-3-11)21-18(19)20/h2-9H,1H3,(H4,19,20,21)", "smiles": "[Cl-].Cc1cc(=O)oc2c1ccc(OC(=O)c1ccc(cc1)N=C(N)N)c2.[H+]"}, {"compound_id": 3221564, "pref_name": "(E)-2-DECEN-4-YN-1-OL", "inchikey": "OSEIVOVZCSBRQO-CMDGGOBGSA-N", "inchi": "InChI=1/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-5,10H2,1H3", "smiles": "OCC=CC#CCCCCC"}, {"compound_id": 3433871, "pref_name": "3-(4-METHYLFURAN-3-YL)PROPYL BENZOATE", "inchikey": "QZDBZTVAJKCRTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O3/c1-12-10-17-11-14(12)8-5-9-18-15(16)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3", "smiles": "Cc1cocc1CCCOC(=O)c2ccccc2"}, {"compound_id": 3200820, "pref_name": "5-FLUORO-2-NITROBENZALDEHYDE", "inchikey": "KKAFVHUJZPVWND-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4FNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-4H", "smiles": "O=CC1=CC(F)=CC=C1[N+](=O)[O-]"}, {"compound_id": 3445220, "pref_name": "METHYL 12-(2-HYDROXYETHYL)-AMINO-13-NITRO-7-OXO DEHYDRODEISOPROPYLABIETATE", "inchikey": "JMENZEQFFYDLNF-MISYRCLQSA-N", "inchi": "InChI=1S/C20H26N2O6/c1-19-5-4-6-20(2,18(25)28-3)17(19)11-16(24)12-9-15(22(26)27)14(10-13(12)19)21-7-8-23/h9-10,17,21,23H,4-8,11H2,1-3H3/t17-,19-,20-/m1/s1", "smiles": "COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC(=O)c3cc(c(NCCO)cc23)[N+](=O)[O-]"}, {"compound_id": 3431301, "pref_name": "(E)-4-STYRYLBENZENE-1,3-DIOL ", "inchikey": "RVCHMVBVWOXBFA-VOTSOKGWSA-N", "inchi": "InChI=1S/C14H12O2/c15-13-9-8-12(14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+", "smiles": "Oc1ccc(\\C=C\\c2ccccc2)c(O)c1"}, {"compound_id": 3234440, "pref_name": "3-METHYLPENTANE-2,4-DIOL", "inchikey": "RBQLGIKHSXQZTB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O2/c1-4(5(2)7)6(3)8/h4-8H,1-3H3", "smiles": "OC(C)C(C)C(O)C"}, {"compound_id": 3194600, "pref_name": "DISODIUM 8-(PHENYLAMINO)-5-[[4-(PHENYLAZO)-6-SULPHONATO-1-NAPHTHYL]AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "NNEGULCNRRYWQY-UHFFFAOYSA-L", "inchi": "InChI=1/C32H23N5O6S2.2Na/c38-44(39,40)23-14-15-24-26(20-23)29(35-34-22-10-5-2-6-11-22)17-16-27(24)36-37-28-18-19-30(33-21-8-3-1-4-9-21)32-25(28)12-7-13-31(32)45(41,42)43;;/h1-20,33H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC=3C=CC(NC=4C=CC=CC4)=C5C3C=CC=C5S(=O)(=O)[O-])=CC=C(N=NC=6C=CC=CC6)C2C1"}, {"compound_id": 3455260, "pref_name": "3-MESITYL-4-PENTANOYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "SYCXKPOPNLPIDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O3/c1-5-6-9-17(23)20-19(18-15(3)12-14(2)13-16(18)4)21(24)25-22(20)10-7-8-11-22/h12-13H,5-11H2,1-4H3", "smiles": "CCCCC(=O)C1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C"}, {"compound_id": 3441881, "pref_name": "WKLFKKILKWL-NH2", "inchikey": "WORJILPKIAINHP-BQKFTQHHSA-N", "inchi": "InChI=1S/C79H124N18O11/c1-9-50(8)68(79(108)96-65(41-49(6)7)75(104)90-61(33-19-23-37-82)73(102)95-67(78(107)92-63(69(85)98)39-47(2)3)44-53-46-87-58-30-16-14-28-55(53)58)97-74(103)62(34-20-24-38-83)89-71(100)60(32-18-22-36-81)91-77(106)66(42-51-25-11-10-12-26-51)94-76(105)64(40-48(4)5)93-72(101)59(31-17-21-35-80)88-70(99)56(84)43-52-45-86-57-29-15-13-27-54(52)57/h10-16,25-30,45-50,56,59-68,86-87H,9,17-24,31-44,80-84H2,1-8H3,(H2,85,98)(H,88,99)(H,89,100)(H,90,104)(H,91,106)(H,92,107)(H,93,101)(H,94,105)(H,95,102)(H,96,108)(H,97,103)/t50-,56-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 3251856, "pref_name": "TERBUFOS", "inchikey": "XLNZEKHULJKQBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3", "smiles": "CCOP(=S)(OCC)SCSC(C)(C)C"}, {"compound_id": 3248224, "pref_name": "3'-ADENYLIC ACID, N-BENZOYL-2'-DEOXY-, 2-CHLOROPHENYL 2-CYANOETHYL ESTER", "inchikey": "NWCUSZKCOKMJIF-SDHLMFEHSA-N", "inchi": "InChI=1S/C26H24ClN6O7P/c27-18-9-4-5-10-19(18)39-41(36,37-12-6-11-28)40-20-13-22(38-21(20)14-34)33-16-31-23-24(29-15-30-25(23)33)32-26(35)17-7-2-1-3-8-17/h1-5,7-10,15-16,20-22,34H,6,12-14H2,(H,29,30,32,35)/t20-,21+,22+,41?/m0/s1", "smiles": "OC[C@H]1O[C@H](C[C@@H]1O[P](=O)(OCCC#N)Oc2ccccc2Cl)n3cnc4c(NC(=O)c5ccccc5)ncnc34"}, {"compound_id": 3457696, "pref_name": "3-(3-CHLOROBENZYL)-6,8-DIIODO-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "UBJFJSXRDXVHFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClI2N2O/c1-9-20-15-13(6-12(18)7-14(15)19)16(22)21(9)8-10-3-2-4-11(17)5-10/h2-7H,8H2,1H3", "smiles": "CC1=Nc2c(I)cc(I)cc2C(=O)N1Cc3cccc(Cl)c3"}, {"compound_id": 3213139, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-(2-HYDROXYPHENYL)-4-OXOCHROMEN-7-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "YFWMDHIZJVDNSB-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H18O10/c22-12-4-2-1-3-10(12)15-8-13(23)11-6-5-9(7-14(11)30-15)29-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "c1ccc(c(c1)c1cc(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3230319, "pref_name": "TRIACETOXYETHYLSILANE", "inchikey": "KXJLGCBCRCSXQF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O6Si/c1-5-15(12-6(2)9,13-7(3)10)14-8(4)11/h5H2,1-4H3", "smiles": "O=C(O[Si](OC(=O)C)(OC(=O)C)CC)C"}, {"compound_id": 3230142, "pref_name": "DEA-METHOXYCINNA- MATE", "inchikey": "AFDXODALSZRGIH-QPJJXVBHSA-N", "inchi": "InChI=1S/C10H10O3.C4H11NO2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12;6-3-1-5-2-4-7/h2-7H,1H3,(H,11,12);5-7H,1-4H2/b7-4+;", "smiles": "COc1ccc(C=CC(O)=O)cc1.OCCNCCO"}, {"compound_id": 3207130, "pref_name": "CALCIUM DIBUTYRATE", "inchikey": "FYPVXEILSNEKOO-UHFFFAOYSA-L", "inchi": "InChI=1/2C4H8O2.Ca/c2*1-2-3-4(5)6;/h2*2-3H2,1H3,(H,5,6);/q;;+2/p-2", "smiles": "[Ca+2].CCCC(=O)[O-].CCCC(=O)[O-]"}, {"compound_id": 3203710, "pref_name": "MC\u2010LV", "inchikey": "AJUZGGJRRWZCKO-LGJGRGOKSA-N", "inchi": "InChI=1S/C48H71N7O12/c1-25(2)22-36-45(61)54-40(48(65)66)30(8)42(58)53-39(26(3)4)46(62)50-34(19-18-27(5)23-28(6)37(67-12)24-33-16-14-13-15-17-33)29(7)41(57)51-35(47(63)64)20-21-38(56)55(11)32(10)44(60)49-31(9)43(59)52-36/h13-19,23,25-26,28-31,34-37,39-40H,10,20-22,24H2,1-9,11-12H3,(H,49,60)(H,50,62)(H,51,57)(H,52,59)(H,53,58)(H,54,61)(H,63,64)(H,65,66)/b19-18+,27-23+/t28-,29-,30-,31+,34-,35+,36-,37-,39-,40+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)C(C)C)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3210797, "pref_name": "FASIPLON", "inchikey": "MEBYKPLMXIRYRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N5O2/c1-5-9-7(2)18-6-10(11-14-8(3)20-17-11)15-13(18)16-12(9)19-4/h6H,5H2,1-4H3", "smiles": "CCc1c(C)n2cc(nc2nc1OC)c3noc(C)n3"}, {"compound_id": 3257128, "pref_name": "BENZAMIDE, 3,5-DIHYDROXY-", "inchikey": "PLYYMFBDRBSPJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c8-7(11)4-1-5(9)3-6(10)2-4/h1-3,9-10H,(H2,8,11)", "smiles": "NC(=O)c1cc(O)cc(O)c1"}, {"compound_id": 3257433, "pref_name": "1,4-BENZENEDICARBONITRILE, 2,3,5,6-TETRAMETHYL-, N,N'-DIOXIDE", "inchikey": "RPJCZVIYUCJOSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2/c1-7-8(2)12(6-14-16)10(4)9(3)11(7)5-13-15/h5-6,15-16H,1-4H3/b13-5-,14-6+", "smiles": "Cc1c(C)c([C+]=N[O-])c(C)c(C)c1[C+]=N[O-]"}, {"compound_id": 3255671, "pref_name": "N-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-8-METHYLDECANAMIDE", "inchikey": "GOBFKCLUUUDTQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31NO3/c1-4-15(2)9-7-5-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h11-13,15,21H,4-10,14H2,1-3H3,(H,20,22)", "smiles": "CCC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC"}, {"compound_id": 3193592, "pref_name": "1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECYL)PHENYL]METHANAMINE", "inchikey": "MNOIHTZEQBURKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F17N/c18-10(19,6-5-8-1-3-9(7-35)4-2-8)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4H,5-7,35H2", "smiles": "NCC1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3447793, "pref_name": "E-ISOLINARIDIAL", "inchikey": "GPKLPIBVWXEDDW-HZCSMASTSA-N", "inchi": "InChI=1S/C20H30O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h9,13-14,16,18H,1,5-8,10-12H2,2-4H3/b17-9+/t16-,18+,19+,20+/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)[C@H](CCCC2=C)[C@@]1(C)C\\C=C(/CC=O)\\C=O"}, {"compound_id": 3430294, "pref_name": "SID103904373 ", "inchikey": "BDPBZUHWAVABDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FN6O/c1-11-2-7-15(21)16(8-11)25-20(28)24-13-5-3-12(4-6-13)14-9-23-10-17-18(14)19(22)27-26-17/h2-10H,1H3,(H3,22,26,27)(H2,24,25,28)", "smiles": "Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cncc4[nH]nc(N)c34)c1"}, {"compound_id": 3228199, "pref_name": "1,2,3,4-TETRAHYDRONAPHTALENE-2,6-DICARBOXYLIC ACID, DIMETHYL ESTER", "inchikey": "IGFALCDVZUTCGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3,5,7,12H,4,6,8H2,1-2H3", "smiles": "COC(=O)C1CCC2=C(C1)C=CC(=C2)C(=O)OC"}, {"compound_id": 3236295, "pref_name": "4,4'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[3-HYDROXY-N-PHENYLNAPHTHALENE-2-CARBOXAMIDE]", "inchikey": "XJYCALFJFALYAH-UHFFFAOYSA-N", "inchi": "InChI=1/C46H30Cl2N6O4/c47-37-25-27(19-21-39(37)51-53-41-33-17-9-7-11-29(33)23-35(43(41)55)45(57)49-31-13-3-1-4-14-31)28-20-22-40(38(48)26-28)52-54-42-34-18-10-8-12-30(34)24-36(44(42)56)46(58)50-32-15-5-2-6-16-32/h1-26,55-56H,(H,49,57)(H,50,58)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC=4C=CC(=CC4Cl)C5=CC=C(N=NC6=C(O)C(=CC=7C=CC=CC76)C(=O)NC=8C=CC=CC8)C(Cl)=C5)=C2O"}, {"compound_id": 3208011, "pref_name": "1,1'-(3,3'-DIMETHOXY-4,4'-BIPHENYLYLENE)BIS[3,5-DIPHENYLFORMAZANE]", "inchikey": "HPQZHRVFWDLPEY-UHFFFAOYSA-N", "inchi": "InChI=1/C40H34N8O2/c1-49-37-27-31(23-25-35(37)45-39(29-15-7-3-8-16-29)41-47(43-45)33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)46-40(30-17-9-4-10-18-30)42-48(44-46)34-21-13-6-14-22-34/h3-28,43-44H,1-2H3", "smiles": "N1=C(C=2C=CC=CC2)N(NN1C=3C=CC=CC3)C4=CC=C(C=C4OC)C=5C=CC(=C(OC)C5)N6NN(N=C6C=7C=CC=CC7)C=8C=CC=CC8"}, {"compound_id": 3195223, "pref_name": "2-(CHLORO-2-THIENYLMETHYLENE)BUTYRALDEHYDE", "inchikey": "IBTAMKGCTMRRHI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9ClOS/c1-2-7(6-11)9(10)8-4-3-5-12-8/h3-6H,2H2,1H3", "smiles": "O=CC(=C(Cl)C=1SC=CC1)CC"}, {"compound_id": 3450003, "pref_name": "4-MESITYL-2,2-DIMETHYL-5-OXO-1H-PYRROLE-1,3(2H,5H)-DIYL BIS(3,3-DIMETHYLBUTANOATE)", "inchikey": "BJVJRUWULNPKAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H39NO5/c1-16-12-17(2)21(18(3)13-16)22-23(32-19(29)14-25(4,5)6)27(10,11)28(24(22)31)33-20(30)15-26(7,8)9/h12-13H,14-15H2,1-11H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C(C)(C)N(OC(=O)CC(C)(C)C)C2=O)c(C)c1"}, {"compound_id": 3437433, "pref_name": "METHYL({2-[4-(2-METHYLPROPYL)PHENYL]PROPANOYL}AMINO)ACETATE", "inchikey": "JVOQPOKCPNOTOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO3/c1-11(2)9-13-5-7-14(8-6-13)12(3)16(19)17-10-15(18)20-4/h5-8,11-12H,9-10H2,1-4H3,(H,17,19)", "smiles": "COC(=O)CNC(=O)C(C)c1ccc(CC(C)C)cc1"}, {"compound_id": 3243186, "pref_name": "CHLORINDANOL", "inchikey": "ATAJVFBUUIBIEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO/c10-8-4-5-9(11)7-3-1-2-6(7)8/h4-5,11H,1-3H2", "smiles": "Oc1ccc(Cl)c2CCCc12"}, {"compound_id": 3258586, "pref_name": "O-ISONONYLPHENOL", "inchikey": "UZVAZDQMPUOHKP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-13(2)9-5-3-4-6-10-14-11-7-8-12-15(14)16/h7-8,11-13,16H,3-6,9-10H2,1-2H3", "smiles": "OC=1C=CC=CC1CCCCCCC(C)C"}, {"compound_id": 3244114, "pref_name": "1,1'-(THIOPHENE-2,5-DIYL)BISETHAN-1-ONE", "inchikey": "ATLWDAOOUUVIKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2S/c1-5(9)7-3-4-8(11-7)6(2)10/h3-4H,1-2H3", "smiles": "CC(=O)c1ccc(s1)C(=O)C"}, {"compound_id": 3255312, "pref_name": "3-HYDROXYHEPTADECANONITRILE", "inchikey": "BLGMYVKUAPVISO-UHFFFAOYSA-N", "inchi": "InChI=1/C17H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18/h17,19H,2-15H2,1H3", "smiles": "N#CCC(O)CCCCCCCCCCCCCC"}, {"compound_id": 3439291, "pref_name": "1-(2,3-DICHLOROPHENYL)-3-(3,4-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "KPPFMPJOWCSHHW-SOFGYWHQSA-N", "inchi": "InChI=1S/C17H14Cl2O3/c1-21-15-9-7-11(10-16(15)22-2)6-8-14(20)12-4-3-5-13(18)17(12)19/h3-10H,1-2H3/b8-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccc(Cl)c2Cl)cc1OC"}, {"compound_id": 3431549, "pref_name": "4-CHLORO-2-(3,4-DICHLOROPHENYLCARBAMOYL)PHENYL DECYLCARBAMATE ", "inchikey": "CBBXRDFUBZVINQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29Cl3N2O3/c1-2-3-4-5-6-7-8-9-14-28-24(31)32-22-13-10-17(25)15-19(22)23(30)29-18-11-12-20(26)21(27)16-18/h10-13,15-16H,2-9,14H2,1H3,(H,28,31)(H,29,30)", "smiles": "CCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)c(Cl)c2"}, {"compound_id": 3257957, "pref_name": "APREPITANT_M2", "inchikey": "LAWNGOQIFZBYOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-6,8-11,17-18H,7H2,1H3", "smiles": "CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC1C(c2ccc(cc2)F)N=CCO1"}, {"compound_id": 2127975, "pref_name": "QUINFAMIDE", "inchikey": "SBJGFIXQRZOVTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl2NO4/c17-14(18)15(20)19-7-1-3-10-9-11(5-6-12(10)19)23-16(21)13-4-2-8-22-13/h2,4-6,8-9,14H,1,3,7H2", "smiles": "O=C(Oc1ccc2c(c1)CCCN2C(=O)C(Cl)Cl)c1ccco1"}, {"compound_id": 3247865, "pref_name": "DIMETHOXYMETHYLOCTYLSILANE", "inchikey": "OXIFVOMBEAUWMN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H26O2Si/c1-4-5-6-7-8-9-10-14-11(12-2)13-3/h11H,4-10,14H2,1-3H3", "smiles": "O(C)C(OC)[SiH2]CCCCCCCC"}, {"compound_id": 3221886, "pref_name": "PIGMENT RED 177", "inchikey": "KNMQFBWXSICVQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16N2O4/c29-19-11-9-13(21-23(19)27(33)17-7-3-1-5-15(17)25(21)31)14-10-12-20(30)24-22(14)26(32)16-6-2-4-8-18(16)28(24)34/h1-12H,29-30H2", "smiles": "Nc1ccc(-c2ccc(N)c3C(=O)c4ccccc4C(=O)c23)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3447862, "pref_name": "(2R,3R,4S,5R,6R)-2-(ACETOXYMETHYL)-6-(2-TOSYLHYDRAZINECARBOTHIOAMIDO)TETRAHYDRO-2H-PYRAN-3,4,5-TRIYL TRIACETATE", "inchikey": "WEZUFHLIEUMBOY-YMQHIKHWSA-N", "inchi": "InChI=1S/C22H29N3O11S2/c1-11-6-8-16(9-7-11)38(30,31)25-24-22(37)23-21-20(35-15(5)29)19(34-14(4)28)18(33-13(3)27)17(36-21)10-32-12(2)26/h6-9,17-21,25H,10H2,1-5H3,(H2,23,24,37)/t17-,18-,19+,20-,21-/m1/s1", "smiles": "CC(=O)OC[C@H]1O[C@@H](NC(=S)NNS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C"}, {"compound_id": 3254847, "pref_name": "PROPHALLOIN", "inchikey": "VXROMVCOGJAUJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H48N8O9S/c1-16-27(45)38-22-13-20-19-9-6-7-10-21(19)41-33(20)53-15-24(34(51)43-12-8-11-25(43)31(49)37-16)40-32(50)26(18(3)44)42-28(46)17(2)36-30(48)23(39-29(22)47)14-35(4,5)52/h6-7,9-10,16-18,22-26,41,44,52H,8,11-15H2,1-5H3,(H,36,48)(H,37,49)(H,38,45)(H,39,47)(H,40,50)(H,42,46)", "smiles": "CC(O)C1N=C(O)C(C)N=C(O)C(CC(C)(C)O)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C1O)C(=O)N1CCCC1C(O)=NC(C)C(O)=N2"}, {"compound_id": 3442371, "pref_name": "O,O-DIMETHYL(2,6-DICHLOROPHENOXYACETOXY)(THIEN-2-YL)-METHYLPHOSPHONATE", "inchikey": "AUOCXNIQRPGYBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15Cl2O6PS/c1-20-24(19,21-2)15(12-7-4-8-25-12)23-13(18)9-22-14-10(16)5-3-6-11(14)17/h3-8,15H,9H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1c(Cl)cccc1Cl)c2cccs2"}, {"compound_id": 3211738, "pref_name": "21-HYDROXYMONTELUKAST", "inchikey": "CHRNGXJVKOMERP-FPUIOERCSA-N", "inchi": "InChI=1S/C35H36ClNO4S/c1-34(2,41)29-9-4-3-8-28(29)31(38)20-32(42-22-35(16-17-35)21-33(39)40)25-7-5-6-23(18-25)10-14-27-15-12-24-11-13-26(36)19-30(24)37-27/h3-15,18-19,31-32,38,41H,16-17,20-22H2,1-2H3,(H,39,40)/b14-10+/t31-,32-/m1/s1", "smiles": "CC(C)(c1ccccc1[C@@H](C[C@H](c1cccc(/C=C/c2ccc3ccc(cc3n2)Cl)c1)SCC1(CC1)CC(=O)O)O)O"}, {"compound_id": 3222935, "pref_name": "5-TERT-BUTYL-M-CRESOL", "inchikey": "JOISCPZYGOECQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-8-5-9(11(2,3)4)7-10(12)6-8/h5-7,12H,1-4H3", "smiles": "Cc1cc(cc(O)c1)C(C)(C)C"}, {"compound_id": 3202331, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-METHOXY-5-[(Z)-2-(3,4,5-TRIMETHOXYPHENYL)ETHENYL]PHENOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "DVUNNRSRNSOECT-NDFGWKAYSA-N", "inchi": "InChI=1S/C24H28O11/c1-30-14-8-7-12(5-6-13-10-16(31-2)21(33-4)17(11-13)32-3)9-15(14)34-24-20(27)18(25)19(26)22(35-24)23(28)29/h5-11,18-20,22,24-27H,1-4H3,(H,28,29)/b6-5-/t18-,19-,20+,22-,24?/m0/s1", "smiles": "COc1ccc(/C=Cc2cc(c(c(c2)OC)OC)OC)cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3430655, "pref_name": "CHLORAMBEN", "inchikey": "HSSBORCLYSCBJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)", "smiles": "Nc1cc(Cl)cc(C(=O)O)c1Cl"}, {"compound_id": 3427832, "pref_name": "1,4-BIS(4-(1,4,5,6-TETRAHYDROPYRIMIDIN-2-YL)PHENYL)-1,4-DIAZEPANE ", "inchikey": "KDOAVCHLHBJIOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N6/c1-12-26-24(27-13-1)20-4-8-22(9-5-20)30-16-3-17-31(19-18-30)23-10-6-21(7-11-23)25-28-14-2-15-29-25/h4-11H,1-3,12-19H2,(H,26,27)(H,28,29)", "smiles": "C1CNC(=NC1)c2ccc(cc2)N3CCCN(CC3)c4ccc(cc4)C5=NCCCN5"}, {"compound_id": 3433741, "pref_name": "(E)-TETRADEC-2-EN-1-OL", "inchikey": "UNJNVKPKKZTPPR-OUKQBFOZSA-N", "inchi": "InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-13,15H,2-11,14H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC\\C=C\\CO"}, {"compound_id": 3430626, "pref_name": "DIPYRONE SODIUM", "inchikey": "DJGAAPFSPWAYTJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1", "smiles": "[Na+].CN(CS(=O)(=O)[O-])C1=C(C)N(C)N(C1=O)c2ccccc2"}, {"compound_id": 3244264, "pref_name": "N-(2-AMINOETHYL)ETHYLENEDIAMINE, TRIS[2-HYDROXY-3-(OCTYLOXY)PROPYL] DERIVATIVE", "inchikey": "WHPOWLLMFPJHAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H79N3O6/c1-4-7-10-13-16-19-24-44-30-33(41)27-36(39)37(40-23-22-38,28-34(42)31-45-25-20-17-14-11-8-5-2)29-35(43)32-46-26-21-18-15-12-9-6-3/h33-36,40-43H,4-32,38-39H2,1-3H3", "smiles": "CCCCCCCCOCC(O)CC(N)C(CC(O)COCCCCCCCC)(CC(O)COCCCCCCCC)NCCN"}, {"compound_id": 3257696, "pref_name": "A,A,A-TRIFLUORO-4-IODOTOLUENE", "inchikey": "SKGRFPGOGCHDPC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H", "smiles": "FC(F)(F)C1=CC=C(I)C=C1"}, {"compound_id": 3200239, "pref_name": "DIISOCYANIC ACID, DIESTER WITH 4-(P-HYDROXYBENZYL)-O-CRESOL", "inchikey": "LWCCXOJTEVAEKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O2/c1-12-8-14(4-7-16(12)18-11-20)9-13-2-5-15(6-3-13)17-10-19/h2-8H,9H2,1H3", "smiles": "Cc1c(ccc(Cc2ccc(cc2)N=C=O)c1)N=C=O"}, {"compound_id": 3237517, "pref_name": "MORPHINE-3-GLUCURONIDE", "inchikey": "WAEXKFONHRHFBZ-ZXDZBKESSA-N", "inchi": "InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1", "smiles": "CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O"}, {"compound_id": 3214426, "pref_name": "1,3,9-TRICHLORODIBENZOFURAN", "inchikey": "SPPGDLROKBFNNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-4-8(15)12-10(5-6)16-9-3-1-2-7(14)11(9)12/h1-5H", "smiles": "ClC1=CC(Cl)=C2C(OC3=CC=CC(Cl)=C23)=C1"}, {"compound_id": 3196404, "pref_name": "RANITIDINE TP 28", "inchikey": "HKXNDAQGBUNULP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N4O3S/c1-15(2)7-10-3-4-11(19-10)9-20-6-5-14-12(13)8-16(17)18/h3-4,12,14H,5-9,13H2,1-2H3", "smiles": "CN(C)CC1=CC=C(CSCCNC(N)C[N+]([O-])=O)O1"}, {"compound_id": 3261521, "pref_name": "DIMETHYLSILANEDIOL", "inchikey": "XCLIHDJZGPCUBT-UHFFFAOYSA-N", "inchi": "InChI=1/C2H8O2Si/c1-5(2,3)4/h3-4H,1-2H3", "smiles": "O[Si](O)(C)C"}, {"compound_id": 3196245, "pref_name": "N-[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]BUTYL]-1-HYDROXY-4-[2-[(2-HYDROXYETHYL)AMINO]-2-OXOETHOXY]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "NLUWKRMIQAHZIR-UHFFFAOYSA-N", "inchi": "InChI=1/C35H48N2O6/c1-7-34(3,4)24-15-16-29(28(21-24)35(5,6)8-2)42-20-12-11-17-37-33(41)27-22-30(43-23-31(39)36-18-19-38)25-13-9-10-14-26(25)32(27)40/h9-10,13-16,21-22,38,40H,7-8,11-12,17-20,23H2,1-6H3,(H,36,39)(H,37,41)", "smiles": "O=C(NCCCCOC1=CC=C(C=C1C(C)(C)CC)C(C)(C)CC)C=2C=C(OCC(=O)NCCO)C=3C=CC=CC3C2O"}, {"compound_id": 3439010, "pref_name": "4-(3-TRIFLUOROMETHYLPHENYL)-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE", "inchikey": "DALAPSAEQWGWKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12F3NOS/c17-16(18,19)12-5-3-6-13(8-12)20-9-11-4-1-2-7-14(11)21-10-15(20)22/h1-8H,9-10H2", "smiles": "FC(F)(F)c1cccc(c1)N2Cc3ccccc3OCC2=S"}, {"compound_id": 3230047, "pref_name": "OMS 22", "inchikey": "OYQYZTQPLCFOSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO2/c1-7(2)8-5-4-6-9(10(8)12)15-11(14)13-3/h4-7H,1-3H3,(H,13,14)", "smiles": "CNC(=O)OC1=CC=CC(C(C)C)=C1Cl"}, {"compound_id": 3457468, "pref_name": "1-(3-METHYLPHENYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "XTSWOTGTHVCBDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N9O2S/c1-18-5-3-7-20(13-18)32-27(38)33-23-14-21-22(15-24(23)37-11-9-36(2)10-12-37)30-17-31-26(21)40-28-35-34-25(39-28)19-6-4-8-29-16-19/h3-8,13-17H,9-12H2,1-2H3,(H2,32,33,38)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=O)Nc6cccc(C)c6"}, {"compound_id": 3218003, "pref_name": "BIS[2-HYDROXY-3-[(1-OXOOCTADECYL)OXY]PROPYL] MALATE", "inchikey": "XRDRHFBPZOXMOL-UHFFFAOYSA-N", "inchi": "InChI=1/C46H86O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)54-36-40(47)38-56-45(52)35-42(49)46(53)57-39-41(48)37-55-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40-42,47-49H,3-39H2,1-2H3", "smiles": "O=C(OCC(O)COC(=O)CC(O)C(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3197177, "pref_name": "P-(2,2-DIETHOXYETHYL)CUMENE", "inchikey": "OBKPLJKFWGCMTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-5-16-15(17-6-2)11-13-7-9-14(10-8-13)12(3)4/h7-10,12,15H,5-6,11H2,1-4H3", "smiles": "CCOC(Cc1ccc(cc1)C(C)C)OCC"}, {"compound_id": 3427027, "pref_name": "2-AMINO-N-(3-TOLYL)BENZAMIDE ", "inchikey": "ZLUXETNDOIBMSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15/h2-9H,15H2,1H3,(H,16,17)", "smiles": "Cc1cccc(NC(=O)c2ccccc2N)c1"}, {"compound_id": 3249462, "pref_name": "ETHYL 1H-TETRAZOLE-5-CARBOXYLATE, SODIUM SALT", "inchikey": "JBEHAOGLPHSQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4O2/c1-2-10-4(9)3-5-7-8-6-3/h2H2,1H3,(H,5,6,7,8)", "smiles": "CCOC(=O)c1n[n-]nn1"}, {"compound_id": 3244283, "pref_name": "TRIPHENYLETHYLENE", "inchikey": "MKYQPGPNVYRMHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H", "smiles": "C(=C(c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3214142, "pref_name": "RANITIDINE MET 11 -489", "inchikey": "OVVAOGZJJYUPJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29ClN4O9S/c1-21-13(8-23(30)31)22-6-7-34-10-12-5-4-11(32-12)9-24(2,3,20)18-16(27)14(25)15(26)17(33-18)19(28)29/h4-5,8,14-15,17-18,21-22,25-26H,6-7,9-10H2,1-3H3,(H,28,29)", "smiles": "S(Cc1oc(CN(C2C(C(C(C(O2)C(O)=O)O)O)=O)(C)(Cl)C)cc1)CCNC(NC)=CN(=O)=O"}, {"compound_id": 3218068, "pref_name": "2-METHYLHEXANE", "inchikey": "GXDHCNNESPLIKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3", "smiles": "CCCCC(C)C"}, {"compound_id": 3445054, "pref_name": "3,3-DIETHYL-5-(HYDROXYMETHYL)DIHYDROFURAN-2(3H)-ONE", "inchikey": "SAVHGFQRYHQZMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-3-9(4-2)5-7(6-10)12-8(9)11/h7,10H,3-6H2,1-2H3", "smiles": "CCC1(CC)CC(CO)OC1=O"}, {"compound_id": 2126639, "pref_name": "ESMOLOL", "inchikey": "AQNDDEOPVVGCPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3", "smiles": "COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1"}, {"compound_id": 3241784, "pref_name": "1-(2,2-DIETHOXYETHYL)-1H-IMIDAZOLE", "inchikey": "SEPXIBIESLXLJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2O2/c1-3-12-9(13-4-2)7-8-10-5-6-11-8/h5-6,9H,3-4,7H2,1-2H3,(H,10,11)", "smiles": "CCOC(Cc1ncc[nH]1)OCC"}, {"compound_id": 3443735, "pref_name": "5-((2-(BENZYLTHIO)-4-CHLOROTHIAZOL-5-YL)METHYLENE)-3-(4-NITROBENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "VETPANFXUXONEZ-YVLHZVERSA-N", "inchi": "InChI=1S/C21H14ClN3O4S3/c22-18-16(31-20(23-18)30-12-14-4-2-1-3-5-14)10-17-19(26)24(21(27)32-17)11-13-6-8-15(9-7-13)25(28)29/h1-10H,11-12H2/b17-10-", "smiles": "[O-][N+](=O)c1ccc(CN2C(=O)S\\C(=C/c3sc(SCc4ccccc4)nc3Cl)\\C2=O)cc1"}, {"compound_id": 3194466, "pref_name": "CYCLOMENOL [INN:DCF]", "inchikey": "ZEEKNRMEDJKDMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-10-8-11(2)14(13(15)9-10)12-6-4-3-5-7-12/h8-9,12,15H,3-7H2,1-2H3", "smiles": "Cc1cc(O)c(C2CCCCC2)c(C)c1"}, {"compound_id": 3442109, "pref_name": "(E)-METHYL-2-(2-(((Z)(1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-1-METHYLSULFINYL)METHYLIDENEAMINOOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "QIPWBLDXCUUSAQ-HOKJOAGDSA-N", "inchi": "InChI=1S/C22H19F6NO5S/c1-32-12-18(20(30)33-2)17-7-5-4-6-13(17)11-34-29-19(35(3)31)14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h4-10,12H,11H2,1-3H3/b18-12+,29-19-", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/[S+](C)[O-])\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3202092, "pref_name": "(Z)-HEX-3-ENYL BUTYRATE", "inchikey": "ZCHOPXVYTWUHDS-WAYWQWQTSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-", "smiles": "CCCC(=O)OCCC=C/CC"}, {"compound_id": 3456952, "pref_name": "PROP-2-YNYL 4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBOXYLATE", "inchikey": "BHQSNUHNBTZABE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO4S/c1-5-8-21-16(18)15-14(17-10(2)22-15)11-6-7-12(19-3)13(9-11)20-4/h1,6-7,9H,8H2,2-4H3", "smiles": "COc1ccc(cc1OC)c2nc(C)sc2C(=O)OCC#C"}, {"compound_id": 3438764, "pref_name": "ETHYL METHYL 4-{3-METHOXY-4-[2-OXO-2-(PIPERIDIN-1-YLOXY)ETHOXY]-PHENYL}-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "LESSTUCQEYYOJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34N2O7/c1-6-34-26(31)23-17(3)27-16(2)22(25(30)33-5)24(23)18-10-11-19(20(14-18)32-4)35-15-21(29)28-12-8-7-9-13-28/h10-11,14,24,27H,6-9,12-13,15H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCCCC3)c(OC)c2)C(=O)OC)C"}, {"compound_id": 3258281, "pref_name": "MANNOMUSTINE", "inchikey": "MQXVYODZCMMZEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22Cl2N2O4/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12/h7-10,13-18H,1-6H2", "smiles": "OC(CNCCCl)C(O)C(O)C(O)CNCCCl"}, {"compound_id": 3240655, "pref_name": "1-HEXADECENE", "inchikey": "GQEZCXVZFLOKMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3", "smiles": "CCCCCCCCCCCCCCC=C"}, {"compound_id": 3222712, "pref_name": "N-[5-[[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-1-OXOBUTYL]AMINO]-2-CHLOROPHENYL]-4,4-DIMETHYL-3-OXO-2-[(1-PHENYL-1H-TETRAZOL-5-YL)THIO]VALERAMIDE", "inchikey": "VLJSFMSQZCVLRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C40H51ClN6O4S/c1-10-39(6,7)26-19-22-32(29(24-26)40(8,9)11-2)51-23-15-18-33(48)42-27-20-21-30(41)31(25-27)43-36(50)34(35(49)38(3,4)5)52-37-44-45-46-47(37)28-16-13-12-14-17-28/h12-14,16-17,19-22,24-25,34H,10-11,15,18,23H2,1-9H3,(H,42,48)(H,43,50)", "smiles": "O=C(NC1=CC=C(Cl)C(=C1)NC(=O)C(SC2=NN=NN2C=3C=CC=CC3)C(=O)C(C)(C)C)CCCOC4=CC=C(C=C4C(C)(C)CC)C(C)(C)CC"}, {"compound_id": 3195620, "pref_name": "7,12-DIMETHYLBENZ(A)ANTHRACENE-5,6-DIOL", "inchikey": "HJPAZBVZYGHHPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O2/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19(21)20(18)22/h3-10,21-22H,1-2H3", "smiles": "Cc1c2ccccc2c(C)c2c1c1ccccc1c(c2O)O"}, {"compound_id": 3447688, "pref_name": "CIS-2-(4-CHLOROBENZYL)-1-(1H-1,2,4-TRIAZOL-1-YLMETHYL)CYCLOHEPTANOL", "inchikey": "PKZPUCSVVMMSFQ-WBVHZDCISA-N", "inchi": "InChI=1S/C17H22ClN3O/c18-16-7-5-14(6-8-16)10-15-4-2-1-3-9-17(15,22)11-21-13-19-12-20-21/h5-8,12-13,15,22H,1-4,9-11H2/t15-,17+/m1/s1", "smiles": "O[C@]1(Cn2cncn2)CCCCC[C@@H]1Cc3ccc(Cl)cc3"}, {"compound_id": 3428627, "pref_name": "4-HYDROXY-4'-METHOXYCHALCONE ", "inchikey": "WSEGRADBFAKNHQ-NYYWCZLTSA-N", "inchi": "InChI=1S/C16H14O3/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11,17H,1H3/b11-4+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3230707, "pref_name": "4-(4-METHOXYPHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE", "inchikey": "RAYWTBJRRQFSID-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F3N3O/c1-19-8-4-2-7(3-5-8)9-6-10(12(13,14)15)18-11(16)17-9/h2-6H,1H3,(H2,16,17,18)", "smiles": "COC1=CC=C(C=C1)C2=CC(=NC(=N2)N)C(F)(F)F"}, {"compound_id": 3219355, "pref_name": "ETHAMETSULFURON METHYL METABOLITE (IN-B9161)", "inchikey": "UJPIANHRVQBZPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N6O2/c1-3-15-7-12-5(9-2)11-6(13-7)10-4(8)14/h3H2,1-2H3,(H4,8,9,10,11,12,13,14)", "smiles": "CCOc1nc(nc(NC(N)=O)n1)NC"}, {"compound_id": 3429160, "pref_name": "3-((R)-2-((R)-2-HYDROXY-2-(3-(THIOPHENE-2-SULFONAMIDO)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YL OCTANE-1-SULFONATE ", "inchikey": "OWMAPOPMZOIPKZ-LXFBAYGMSA-N", "inchi": "InChI=1S/C31H41N3O6S3/c1-3-4-5-6-7-8-18-42(36,37)40-29-15-10-14-27-25(21-33-31(27)29)19-23(2)32-22-28(35)24-12-9-13-26(20-24)34-43(38,39)30-16-11-17-41-30/h9-17,20-21,23,28,32-35H,3-8,18-19,22H2,1-2H3/t23-,28+/m1/s1", "smiles": "CCCCCCCCS(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12"}, {"compound_id": 2124802, "pref_name": "NORGESTREL", "inchikey": "WWYNJERNGUHSAO-CULCCENASA-N", "inchi": "InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21?/m0/s1", "smiles": "C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC"}, {"compound_id": 3262412, "pref_name": "(R)-5-METHYL-2-(1-METHYLVINYL)HEX-4-ENAL", "inchikey": "PAIVGFRXYIGODL-JTQLQIEISA-N", "inchi": "InChI=1/C10H16O/c1-8(2)5-6-10(7-11)9(3)4/h5,7,10H,3,6H2,1-2,4H3", "smiles": "O=CC(C(=C)C)CC=C(C)C"}, {"compound_id": 3253000, "pref_name": "1-(3,3-DIMETHYLBICYCLO[2.2.1]HEPT-2-YL)ETHAN-1-ONE", "inchikey": "NGTMQRCBACIUES-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-7(12)10-8-4-5-9(6-8)11(10,2)3/h8-10H,4-6H2,1-3H3", "smiles": "CC(=O)C1C2CCC(C2)C1(C)C"}, {"compound_id": 3238364, "pref_name": "(RS)-2-METHYLBUTYRYL CHLORIDE", "inchikey": "XRPVXVRWIDOORM-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9ClO/c1-3-4(2)5(6)7/h4H,3H2,1-2H3", "smiles": "O=C(Cl)C(C)CC"}, {"compound_id": 3259517, "pref_name": "2-HYDROXY-ALMOTRIPTAN", "inchikey": "UYQQYVHESFAATL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O3S/c1-19(2)9-7-14-11-18-16-6-5-13(10-15(14)16)12-24(22,23)20-8-3-4-17(20)21/h5-6,10-11,17-18,21H,3-4,7-9,12H2,1-2H3", "smiles": "CN(C)CCc1c[nH]c2ccc(cc12)CS(=O)(=O)N1CCCC1O"}, {"compound_id": 3255728, "pref_name": "BENZENESULFONYL CHLORIDE, 4-(2,5-DIHYDRO-2,5-DIOXO-1H-PYRROL-1-YL)-", "inchikey": "COLZNHMZLVPQFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClNO4S/c11-17(15,16)8-3-1-7(2-4-8)12-9(13)5-6-10(12)14/h1-6H", "smiles": "ClS(=O)(=O)c1ccc(cc1)N1C(=O)C=CC1=O"}, {"compound_id": 3204140, "pref_name": "3-CHLORO-3-(4-FLUOROPHENYL)METHACRYLALDEHYDE", "inchikey": "HMNBSALOXVFVGK-YFHOEESVSA-N", "inchi": "InChI=1/C10H8ClFO/c1-7(6-13)10(11)8-2-4-9(12)5-3-8/h2-6H,1H3", "smiles": "O=CC(=C(Cl)C1=CC=C(F)C=C1)C"}, {"compound_id": 3216221, "pref_name": "BENZENESULFONAMIDE, N-(2-HYDROXYETHYL)-2,3-DIMETHYL-5-NITRO-", "inchikey": "MIBWEBONCRNTAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O5S/c1-7-5-9(12(14)15)6-10(8(7)2)18(16,17)11-3-4-13/h5-6,11,13H,3-4H2,1-2H3", "smiles": "Cc1cc(cc(c1C)S(=O)(=O)NCCO)[N+](=O)[O-]"}, {"compound_id": 3213419, "pref_name": "BIS(2-TRICHLOROETHYL) CHLOROPHOSPHONATE", "inchikey": "ZHHCWQGVXYGWCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Cl7O3P/c5-3(6,7)1-13-15(11,12)14-2-4(8,9)10/h1-2H2", "smiles": "ClC(Cl)(Cl)COP(=O)(Cl)OCC(Cl)(Cl)Cl"}, {"compound_id": 3207344, "pref_name": "1H-PYRAZOLE, 3,5-DIMETHYL-1-PHENYL-", "inchikey": "ULPMPUPEFBDQQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11/h3-8H,1-2H3", "smiles": "CC1=CC(=NN1C2=CC=CC=C2)C"}, {"compound_id": 3209325, "pref_name": "SODIUM 8-ANILINO-5-[(3-CHLOROPHENYL)AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "XMODKPLDAUSFGD-UHFFFAOYSA-M", "inchi": "InChI=1/C22H16ClN3O3S.Na/c23-15-6-4-9-17(14-15)25-26-19-12-13-20(24-16-7-2-1-3-8-16)22-18(19)10-5-11-21(22)30(27,28)29;/h1-14,24H,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=CC2=C(N=NC=3C=CC=C(Cl)C3)C=CC(NC=4C=CC=CC4)=C21"}, {"compound_id": 3438934, "pref_name": "3-BUTYL-1-(2-OXO-2-PHENYLETHYL)QUINAZOLINE-2,4(1H,3H)-DIONE", "inchikey": "ALHXFCRRZXOYPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-2-3-13-21-19(24)16-11-7-8-12-17(16)22(20(21)25)14-18(23)15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3", "smiles": "CCCCN1C(=O)N(CC(=O)c2ccccc2)c3ccccc3C1=O"}, {"compound_id": 2320052, "pref_name": "BUTAMBEN", "inchikey": "IUWVALYLNVXWKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3", "smiles": "CCCCOC(=O)c1ccc(N)cc1"}, {"compound_id": 3438646, "pref_name": "2-(4-OXOBENZO[D][1,2,3]TRIAZIN-3(4H)-YL)-N-O-TOLYLACETAMIDE", "inchikey": "HDCCFGMUSHMSSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O2/c1-11-6-2-4-8-13(11)17-15(21)10-20-16(22)12-7-3-5-9-14(12)18-19-20/h2-9H,10H2,1H3,(H,17,21)", "smiles": "Cc1ccccc1NC(=O)CN2N=Nc3ccccc3C2=O"}, {"compound_id": 3450250, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3-(FLUOROMETHYL)-5-METHYLBENZOHYDRAZIDE", "inchikey": "DYCPENZHWPGWMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27FN2O2/c1-6-16-7-9-18(10-8-16)20(26)24-25(22(3,4)5)21(27)19-12-15(2)11-17(13-19)14-23/h7-13H,6,14H2,1-5H3,(H,24,26)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(CF)c2)C(C)(C)C"}, {"compound_id": 2127687, "pref_name": "PANTETHINE", "inchikey": "DJWYOLJPSHDSAL-ROUUACIJSA-N", "inchi": "InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1", "smiles": "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO"}, {"compound_id": 3455597, "pref_name": "5-(3-HYDROXYPHENYL)-1-ISOPROPYLIMIDAZOLE", "inchikey": "XGISAKOXHVOTCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O/c1-9(2)14-8-13-7-12(14)10-4-3-5-11(15)6-10/h3-9,15H,1-2H3", "smiles": "CC(C)n1cncc1c2cccc(O)c2"}, {"compound_id": 3249334, "pref_name": "TP_6673", "inchikey": "WZZJDKJWAKUZFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO2/c16-14(17)13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H2,(H,16,17)", "smiles": "OC(=O)c1nc2CCCCc2c2CCCCc12"}, {"compound_id": 2320746, "pref_name": "AZD-4017", "inchikey": "NCDZABJPWMBMIQ-INIZCTEOSA-N", "inchi": "InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1", "smiles": "CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1"}, {"compound_id": 3252449, "pref_name": "BENSULFURON", "inchikey": "PPWBRCCBKOWDNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N4O7S/c1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(O)=O)n1"}, {"compound_id": 3202705, "pref_name": "3A,17-DIHYDROXY-5\u00df-PREGNANE-11,20-DIONE", "inchikey": "AYEXSTRNLGYBSQ-YOBHSKELSA-N", "inchi": "InChI=1/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3", "smiles": "O=C(C)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C"}, {"compound_id": 3247317, "pref_name": "4-(2-FURYL)BUTAN-2-ONE", "inchikey": "GGJUJWSDTDBTLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-7(9)4-5-8-3-2-6-10-8/h2-3,6H,4-5H2,1H3", "smiles": "CC(=O)CCc1ccco1"}, {"compound_id": 3258986, "pref_name": "METAM-SODIUM", "inchikey": "AFCCDDWKHLHPDF-UHFFFAOYSA-M", "inchi": "InChI=1/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1", "smiles": "[Na+].CNC(=S)[S-]"}, {"compound_id": 3431582, "pref_name": "PROMECARB", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)", "smiles": "CNC(=O)Oc1cc(C)cc(c1)C(C)C"}, {"compound_id": 3233748, "pref_name": "METHACRYLIC ACID", "inchikey": "CERQOIWHTDAKMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)", "smiles": "CC(=C)C(O)=O"}, {"compound_id": 3224897, "pref_name": "D-STREPTAMINE, O-3-AMINO-3-DEOXY-?-D-GLUCOPYRANOSYL-(1.FWDARW.6)-O-[2,6-DIAMINO-2,3,6-TRIDEOXY-?-D-RIBO-HEXOPYRANOSYL-(1.FWDARW.4)]-2-DEOXY-, SULFATE (2:5)", "inchikey": "NLVFBUXFDBBNBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2", "smiles": "NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O.O[S](O)(=O)=O"}, {"compound_id": 3429054, "pref_name": "(Z)-1-(4-BUTOXYSTYRYL)-3,5-DIMETHOXYBENZENE ", "inchikey": "DQKYFUQALKVCHH-SREVYHEPSA-N", "inchi": "InChI=1S/C20H24O3/c1-4-5-12-23-18-10-8-16(9-11-18)6-7-17-13-19(21-2)15-20(14-17)22-3/h6-11,13-15H,4-5,12H2,1-3H3/b7-6-", "smiles": "CCCCOc1ccc(\\C=C/c2cc(OC)cc(OC)c2)cc1"}, {"compound_id": 2125470, "pref_name": "TIOPRONIN", "inchikey": "YTGJWQPHMWSCST-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)", "smiles": "CC(S)C(=O)NCC(=O)O"}, {"compound_id": 3233722, "pref_name": "2-CHLORO-N-(2-ETHYL-6-METHYLPHENYL)ACETAMIDE", "inchikey": "SMINYPCTNJDYGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO/c1-3-9-6-4-5-8(2)11(9)13-10(14)7-12/h4-6H,3,7H2,1-2H3,(H,13,14)", "smiles": "CCC1=CC=CC(=C1NC(=O)CCl)C"}, {"compound_id": 3231616, "pref_name": "BEAUVERICIN", "inchikey": "GYSCAQFHASJXRS-FFCOJMSVSA-N", "inchi": "InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1", "smiles": "CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C"}, {"compound_id": 3454326, "pref_name": "2-CHLORO-N-(2-ETHOXYPHENYL)NICOTINAMIDE", "inchikey": "YEXNJEZEIRVNPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O2/c1-2-19-12-8-4-3-7-11(12)17-14(18)10-6-5-9-16-13(10)15/h3-9H,2H2,1H3,(H,17,18)", "smiles": "CCOc1ccccc1NC(=O)c2cccnc2Cl"}, {"compound_id": 3459131, "pref_name": "1-(2-HYDROXY-5-METHYLPHENYL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "VJEJNERJMUAFAT-WEVVVXLNSA-N", "inchi": "InChI=1S/C16H14O3/c1-11-2-8-15(18)14(10-11)16(19)9-5-12-3-6-13(17)7-4-12/h2-10,17-18H,1H3/b9-5+", "smiles": "Cc1ccc(O)c(c1)C(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3439824, "pref_name": "4-TERTBUTYL-N-(3-((E)-3-(3-BROMO-2,4,6-TRIMETHOXYPHENYL)ACRYLOYL)PHENYL)BENZAMIDE", "inchikey": "WUEZKAXKZNYQGD-CCEZHUSRSA-N", "inchi": "InChI=1S/C29H30BrNO5/c1-29(2,3)20-12-10-18(11-13-20)28(33)31-21-9-7-8-19(16-21)23(32)15-14-22-24(34-4)17-25(35-5)26(30)27(22)36-6/h7-17H,1-6H3,(H,31,33)/b15-14+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2cccc(NC(=O)c3ccc(cc3)C(C)(C)C)c2)c(OC)c1Br"}, {"compound_id": 3203427, "pref_name": "2-(BENZOTHIAZOL-2-YLSULFANYL)-1-PHENOTHIAZIN-10-YL-ETHANONE", "inchikey": "WMVVRGRBAZJJRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N2OS3/c24-20(13-25-21-22-14-7-1-4-10-17(14)27-21)23-15-8-2-5-11-18(15)26-19-12-6-3-9-16(19)23/h1-12H,13H2", "smiles": "C1=CC=C2C(=C1)N=C(S2)SCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53"}, {"compound_id": 3204958, "pref_name": "SPIROLIDE B", "inchikey": "OAUJUGKOYSWZJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H63NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3", "smiles": "CC1CCC23CCC(=C(C2/C=C(/C(CC4C(CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC3=NC1)(C)O)C)O)C)C)C7CC(C(=O)O7)C"}, {"compound_id": 3193663, "pref_name": "ETHANONE, 1-(2,5-DIMETHYLPHENYL)-", "inchikey": "AWKBVLVKQQRRFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-7)9(3)11/h4-6H,1-3H3", "smiles": "CC(=O)c1c(C)ccc(C)c1"}, {"compound_id": 3211351, "pref_name": "AMOXECAINE", "inchikey": "GFFFJSWQOUVZCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29N3O2/c1-4-19(5-2)11-12-20(6-3)13-14-22-17(21)15-7-9-16(18)10-8-15/h7-10H,4-6,11-14,18H2,1-3H3", "smiles": "CCN(CC)CCN(CC)CCOC(=O)c1ccc(N)cc1"}, {"compound_id": 3438766, "pref_name": "ETHYL METHYL 4-(3-METHOXY-4-{2-[(3-METHYLPIPERIDIN-1-YL)OXY]-2-OXOETHOXY}PHENYL)2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "BQNZBCXXOWVVDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N2O7/c1-7-35-27(32)24-18(4)28-17(3)23(26(31)34-6)25(24)19-10-11-20(21(13-19)33-5)36-15-22(30)29-12-8-9-16(2)14-29/h10-11,13,16,25,28H,7-9,12,14-15H2,1-6H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCCC(C)C3)c(OC)c2)C(=O)OC)C"}, {"compound_id": 3245083, "pref_name": "ISOALLIIN", "inchikey": "OKYHUOHBRKWCQJ-FTJYXMLISA-N", "smiles": "C/C=C/S(=O)C[C@@H](C(=O)O)N"}, {"compound_id": 3434357, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-(2-FLUORO-5-METHYLPHENYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "WJJQQUIOIYTSJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20ClFN6O3/c1-16-4-6-19(28)18(11-16)24-26(14-29,15-30)22(20-3-2-10-37-20)23(34(35)36)25-32(8-9-33(24)25)13-17-5-7-21(27)31-12-17/h2-7,10-12,22,24H,8-9,13H2,1H3", "smiles": "Cc1ccc(F)c(c1)C2N3CCN(Cc4ccc(Cl)nc4)C3=C(C(c5occc5)C2(C#N)C#N)[N+](=O)[O-]"}, {"compound_id": 3459955, "pref_name": "N-(4-(N-((3-(3-BROMOPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "KVKUBRWICFFFSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19BrN4O4S/c1-15(29)26-17-9-11-19(12-10-17)33(31,32)25-14-22-27-21-8-3-2-7-20(21)23(30)28(22)18-6-4-5-16(24)13-18/h2-13,25H,14H2,1H3,(H,26,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4cccc(Br)c4"}, {"compound_id": 3452608, "pref_name": "5-CHLORO-2-[2-METHYL-4-(2-OXO-5-TRIFLUOROMETHOXY-1,2-DIHYDRO-INDOL-3-YLIDENEAMINO)-PHENYL]-ISOINDOLE-1,3-DIONE", "inchikey": "UKBBLJPBRMUGDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H13ClF3N3O4/c1-11-8-13(3-7-19(11)31-22(33)15-5-2-12(25)9-16(15)23(31)34)29-20-17-10-14(35-24(26,27)28)4-6-18(17)30-21(20)32/h2-10H,1H3,(H,29,30,32)", "smiles": "Cc1cc(ccc1N2C(=O)c3ccc(Cl)cc3C2=O)\\N=C\\4/C(=O)Nc5ccc(OC(F)(F)F)cc45"}, {"compound_id": 3213427, "pref_name": "FATTY ACIDS, C8-18 AND C18-UNSATD., ME ESTERS, DIS", "inchikey": "AGHWLRVHEXUTPZ-ISFAVVKVSA-N", "inchi": "InChI=1S/C15H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-13H,1,14H2,2H3/b5-4+,7-6+,9-8+,11-10+,13-12+", "smiles": "COC(=O)CC=CC=CC=CC=CC=CC=C"}, {"compound_id": 3201221, "pref_name": "DOCOSYL 12-HYDROXYOCTADECANOATE", "inchikey": "FMFCOGKGIKFFSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C40H80O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-34-38-43-40(42)37-33-29-26-23-22-25-28-32-36-39(41)35-31-8-6-4-2/h39,41H,3-38H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3206879, "pref_name": "1,1,1-TRIFLUOROHEXANE-2,4-DIONE", "inchikey": "SBRYTXXHTKCMFT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7F3O2/c1-2-4(10)3-5(11)6(7,8)9/h2-3H2,1H3", "smiles": "O=C(CC(=O)C(F)(F)F)CC"}, {"compound_id": 3455741, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-2-FLUOROPHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "UWUYJWBZTJWOEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Cl2FIN2O3/c1-21(2,3)27-20(29)18-13(5-4-6-15(18)25)19(28)26-16-8-7-12(11-14(16)24)30-10-9-17(22)23/h4-9,11H,10H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "CC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2F"}, {"compound_id": 2125070, "pref_name": "PROGESTERONE", "inchikey": "RJKFOVLPORLFTN-LEKSSAKUSA-N", "inchi": "InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3242799, "pref_name": "2-[4-[[4-[[4-[(2-CYANOETHYL)ETHYLAMINO]PHENYL]AZO]-2-METHYLPHENYL]AZO]PHENOXY]ETHYL SODIUM SULPHATE", "inchikey": "SFSQQVSTVHUNRS-UHFFFAOYSA-M", "inchi": "InChI=1/C26H28N6O5S.Na/c1-3-32(16-4-15-27)24-10-5-21(6-11-24)28-30-23-9-14-26(20(2)19-23)31-29-22-7-12-25(13-8-22)36-17-18-37-38(33,34)35;/h5-14,19H,3-4,16-18H2,1-2H3,(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].N#CCCN(C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(OCCOS(=O)(=O)[O-])C=C3)C(=C2)C)C=C1)CC"}, {"compound_id": 3197692, "pref_name": "PERFLUORO-2,7-DIMETHYLOCTANE", "inchikey": "OBAVAMUHCSFDSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10F22/c11-1(7(21,22)23,8(24,25)26)3(13,14)5(17,18)6(19,20)4(15,16)2(12,9(27,28)29)10(30,31)32", "smiles": "FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3214491, "pref_name": "BENZOIC ACID, 2,2'-[(9,10-DIHYDRO-9,10-DIOXO-1,5-ANTHRACENEDIYL)DIIMINO]BIS-", "inchikey": "VBKQODJWSGDGNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18N2O6/c31-25-18-10-6-14-22(30-20-12-4-2-8-16(20)28(35)36)24(18)26(32)17-9-5-13-21(23(17)25)29-19-11-3-1-7-15(19)27(33)34/h1-14,29-30H,(H,33,34)(H,35,36)", "smiles": "OC(=O)c1c(Nc2cccc3c2C(=O)c2cccc(Nc4c(cccc4)C(=O)O)c2C3=O)cccc1"}, {"compound_id": 3430066, "pref_name": "4',5-DI-N-HEPTOXY-7-GEM-DIFLUOROMETHYLENATED GENISTEIN", "inchikey": "LEWYXDHEWZKYGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H38F2O5/c1-3-5-7-9-11-17-34-23-15-13-22(14-16-23)25-21-36-27-20-24(37-30(31)32)19-26(28(27)29(25)33)35-18-12-10-8-6-4-2/h13-16,19-21,30H,3-12,17-18H2,1-2H3", "smiles": "CCCCCCCOc1ccc(cc1)C2=COc3cc(OC(F)F)cc(OCCCCCCC)c3C2=O"}, {"compound_id": 3224009, "pref_name": "4-[3-(4-CARBOXY-2-HYDROXY-1-PHENYL-1H-PYRROL-3-YL)ALLYLIDENE]-4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "RGRNZLCJXLJVCN-UHFFFAOYSA-N", "inchi": "InChI=1/C24H17N3O6/c28-21-17(19(23(30)31)14-26(21)15-8-3-1-4-9-15)12-7-13-18-20(24(32)33)25-27(22(18)29)16-10-5-2-6-11-16/h1-14,28H,(H,30,31)(H,32,33)", "smiles": "O=C(O)C1=NN(C(=O)C1=CC=CC2=C(O)N(C=C2C(=O)O)C=3C=CC=CC3)C=4C=CC=CC4"}, {"compound_id": 3223387, "pref_name": "SODIUM 2-(((PERFLUOROHEXYL)ETHYLOXY)CARBONYLAMINO)ETHYLSULFANYLSULFONATE", "inchikey": "ZDAQGTPZXAALCI-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H10F13NO5S2/c12-6(13,1-3-30-5(26)25-2-4-31-32(27,28)29)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2,(H,25,26)(H,27,28,29)", "smiles": "[Na+].[O-]S(=O)(=O)SCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3447731, "pref_name": "(3-(3-(TRIFLUOROMETHYL)PHENOXY)-1-METHYL-1H-PYRAZOL-4-YL)(PYRROLIDIN-1-YL)METHANONE", "inchikey": "RVZJMIKKOWHHDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16F3N3O2/c1-21-10-13(15(23)22-7-2-3-8-22)14(20-21)24-12-6-4-5-11(9-12)16(17,18)19/h4-6,9-10H,2-3,7-8H2,1H3", "smiles": "Cn1cc(C(=O)N2CCCC2)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3436522, "pref_name": "N'-[1-(2-AMINO-4-OXO-CHROMEN-3-YL)METH-(E)-YLIDENE]HYDRAZINE CARBOXYLIC ACID METHYL ESTER", "inchikey": "JUCZCBHKIAFYDF-MKMNVTDBSA-N", "inchi": "InChI=1S/C12H11N3O4/c1-18-12(17)15-14-6-8-10(16)7-4-2-3-5-9(7)19-11(8)13/h2-6H,13H2,1H3,(H,15,17)/b14-6+", "smiles": "COC(=O)N\\N=C\\C1=C(N)Oc2ccccc2C1=O"}, {"compound_id": 3222683, "pref_name": "4-CYCLOHEXYL-&LT", "inchikey": "QFDYKCAHHQKPSB-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,18,19)", "smiles": "O=C(O)CCC(=O)C1=CC=C(C=C1)C2CCCCC2"}, {"compound_id": 3242613, "pref_name": "3-[(2-CHLORO-1,3-THIAZOL-5-YL)METHYL]-5-METHYL-1,3,5-OXADIAZINAN-4-IMINE", "inchikey": "JDTUGRDKAOPKRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11ClN4OS/c1-12-4-14-5-13(8(12)10)3-6-2-11-7(9)15-6/h2,10H,3-5H2,1H3", "smiles": "CN1COCN(Cc2cnc(Cl)s2)C1=N"}, {"compound_id": 2133029, "pref_name": "GLUCOSAMINE", "inchikey": "MSWZFWKMSRAUBD-IVMDWMLBSA-N", "inchi": "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1", "smiles": "N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O"}, {"compound_id": 3245452, "pref_name": "2-ETHYL-2-[[[2-(HYDROXYMETHYL)BUTOXY]METHOXY]METHYL]PROPANE-1,3-DIOL", "inchikey": "YGMXBWACXMHPQU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O5/c1-3-11(5-13)6-16-10-17-9-12(4-2,7-14)8-15/h11,13-15H,3-10H2,1-2H3", "smiles": "OCC(COCOCC(CO)(CO)CC)CC"}, {"compound_id": 3244325, "pref_name": "2,2',4,4'-TETRAHYDROXYBENZOPHENONE", "inchikey": "WXNRYSGJLQFHBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H", "smiles": "Oc1ccc(C(=O)c2ccc(O)cc2O)c(O)c1"}, {"compound_id": 3427493, "pref_name": "2-(2-CHLOROPHENYL)-N-(4-CYANOPHENYLCARBAMOTHIOYL)ACETIMIDAMIDE ", "inchikey": "VVUHASZMRLHEOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN4S/c17-14-4-2-1-3-12(14)9-15(19)21-16(22)20-13-7-5-11(10-18)6-8-13/h1-8H,9H2,(H3,19,20,21,22)", "smiles": "Clc1ccccc1CC(=N)NC(=S)Nc2ccc(cc2)C#N"}, {"compound_id": 3122832, "pref_name": "BUTYRIC ACID", "inchikey": "FERIUCNNQQJTOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)", "smiles": "CCCC(=O)O"}, {"compound_id": 3445024, "pref_name": "1-PHENOXY-3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PIPERIDIN-1-YL)PROPAN-2-OL", "inchikey": "DZDASHAPJJGCSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24F3NO3/c22-21(23,24)16-6-8-19(9-7-16)28-20-10-12-25(13-11-20)14-17(26)15-27-18-4-2-1-3-5-18/h1-9,17,20,26H,10-15H2", "smiles": "OC(COc1ccccc1)CN2CCC(CC2)Oc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3242619, "pref_name": "CITRAL DIETHYL ACETAL", "inchikey": "NTXGFKWLJFHGGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3", "smiles": "CCOC(C=C(C)CCC=C(/C)C)OCC"}, {"compound_id": 3203282, "pref_name": "3-(5,5,6-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)CYCLOHEXANONE", "inchikey": "HMGCHONRNBIROB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-12,14-15H,4-9H2,1-3H3", "smiles": "CC1C2CC(CC2C2CCCC(=O)C2)C1(C)C"}, {"compound_id": 3215216, "pref_name": "ISOBUTYL ISOBUTYRATE", "inchikey": "RXGUIWHIADMCFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3", "smiles": "CC(C)COC(=O)C(C)C"}, {"compound_id": 3450760, "pref_name": "(E/Z)-7-(4-CHLOROPHENYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOLE-3-CARBALDEHYDE O-ETHYL OXIME", "inchikey": "JRTQAYBEPKLMIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2O3/c1-2-20-17-9-13-12-7-8-19-15(14(12)18-21-13)10-3-5-11(16)6-4-10/h3-6,9,15H,2,7-8H2,1H3", "smiles": "CCO\\N=C\\c1onc2C(OCCc12)c3ccc(Cl)cc3"}, {"compound_id": 3431762, "pref_name": "USAMBARINE", "inchikey": "JICXOAIUPFUZPK-DXBSEXLMSA-N", "inchi": "InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/t19-,20-,27-,28-/m0/s1", "smiles": "CN1CCc2c([nH]c3ccccc23)[C@@H]1C[C@H]4C[C@@H]5N(CCc6c5[nH]c7ccccc67)C[C@@H]4C=C"}, {"compound_id": 3225800, "pref_name": "4,4-DIMETHYL-4,5,7A,8,11,11A-HEXAHYDRO-3H-2,6-BENZODIOXONINE-1,7-DIONE", "inchikey": "ZNLDISJPOBTICN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O4/c1-13(2)7-16-11(14)9-5-3-4-6-10(9)12(15)17-8-13/h3-4,9-10H,5-8H2,1-2H3", "smiles": "CC1(C)COC(=O)C2CC=CCC2C(=O)OC1"}, {"compound_id": 3193369, "pref_name": "LEVOSIMENDAN | SIMENDAN", "inchikey": "WHXMKTBCFHIYNQ-VIFPVBQESA-N", "inchi": "InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m0/s1", "smiles": "C[C@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1"}, {"compound_id": 3436913, "pref_name": "1-(2-PHENYL-2-(2-PHENYLHYDRAZONO)ETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "ZBIDGEDKSIMIHG-PGMHBOJBSA-N", "inchi": "InChI=1S/C18H16N4O2/c23-17-11-12-22(18(24)19-17)13-16(14-7-3-1-4-8-14)21-20-15-9-5-2-6-10-15/h1-12,20H,13H2,(H,19,23,24)/b21-16-", "smiles": "O=C1NC(=O)N(C\\C(=N\\Nc2ccccc2)\\c3ccccc3)C=C1"}, {"compound_id": 3219644, "pref_name": "2-{CARBOXY[(1-HYDROXY-2-PHENYLETHYLIDENE)AMINO]METHYL}-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID (PENICILLOIC ACID)", "inchikey": "HCYWNSXLUZRKJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)", "smiles": "CC1(C)SC(NC1C(O)=O)C(N=C(O)CC1=CC=CC=C1)C(O)=O"}, {"compound_id": 2125050, "pref_name": "PREDNISOLONE SODIUM PHOSPHATE", "inchikey": "VJZLQIPZNBPASX-OJJGEMKLSA-L", "inchi": "InChI=1S/C21H29O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1", "smiles": "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]"}, {"compound_id": 3199691, "pref_name": "ETHANOL, 2,2'-[[2-METHYL-4-[(4-NITROPHENYL)AZO]PHENYL]IMINO]BIS-", "inchikey": "PBUKNKCXMIEGOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O4/c1-13-12-15(4-7-17(13)20(8-10-22)9-11-23)19-18-14-2-5-16(6-3-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3/b19-18+", "smiles": "Cc1c(ccc(c1)N=Nc1ccc(cc1)[N+](=O)[O-])N(CCO)CCO"}, {"compound_id": 3202830, "pref_name": "ETHYL 5-NITROINDOLE-2-CARBOXYLATE", "inchikey": "DVFJMQCNICEPAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O4/c1-2-17-11(14)10-6-7-5-8(13(15)16)3-4-9(7)12-10/h3-6,12H,2H2,1H3", "smiles": "CCOC(=O)c1cc2c([nH]1)ccc(c2)N(=O)=O"}, {"compound_id": 3202471, "pref_name": "9,10-DIHYDRO-9,10-DIOXOANTHRACENE-1,7-DISULPHONIC ACID", "inchikey": "VNIFUVUQZVMDER-UHFFFAOYSA-N", "inchi": "InChI=1/C14H8O8S2/c15-13-8-5-4-7(23(17,18)19)6-10(8)14(16)12-9(13)2-1-3-11(12)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)", "smiles": "O=C1C2=CC=C(C=C2C(=O)C=3C1=CC=CC3S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3249612, "pref_name": "8-(PHENYLAMINO)-5-[[4-[(6-SULPHO-1-NAPHTHYL)AZO]-1-NAPHTHYL]AZO]NAPHTHALENE-1-SULPHONIC ACID", "inchikey": "DVJDKOUANARNLS-UHFFFAOYSA-N", "inchi": "InChI=1/C36H25N5O6S2/c42-48(43,44)25-16-17-26-23(22-25)8-6-14-30(26)38-39-31-18-19-32(28-12-5-4-11-27(28)31)40-41-33-20-21-34(37-24-9-2-1-3-10-24)36-29(33)13-7-15-35(36)49(45,46)47/h1-22,37H,(H,42,43,44)(H,45,46,47)", "smiles": "OS(=O)(=O)c1ccc7c(c1)cccc7N=Nc6ccc(N=Nc4ccc(Nc2ccccc2)c3c(cccc34)S(O)(=O)=O)c5ccccc56"}, {"compound_id": 3250843, "pref_name": "ETHANOL, 2,2'-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]IMINO]BIS-", "inchikey": "NBEXAEYARUBYDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN4O4/c1-12-10-13(21(6-8-23)7-9-24)2-4-16(12)19-20-17-5-3-14(22(25)26)11-15(17)18/h2-5,10-11,23-24H,6-9H2,1H3/b20-19+", "smiles": "Cc1cc(ccc1N=Nc1ccc(cc1Cl)[N+](=O)[O-])N(CCO)CCO"}, {"compound_id": 3241528, "pref_name": "INVEGA, INVEGA SUSTENNA, 9-HYDROXYRISPERIDONE, PALIPERIDONE", "inchikey": "PMXMIIMHBWHSKN-IBGZPJMESA-N", "inchi": "InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m0/s1", "smiles": "Cc1c(CCN2CCC(CC2)c2c3ccc(cc3on2)F)c(=O)n2CCC[C@@H](c2n1)O"}, {"compound_id": 3242013, "pref_name": "3:3 FLUOROTELOMER CARBOXYLIC ACID", "inchikey": "ISFKSWMQWIRDNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15)", "smiles": "OC(=O)CCC(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3214438, "pref_name": "3-((4-(CYCLOHEXYLAMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRYL)AMINO)-N-PHENYLPROPIONAMIDE", "inchikey": "BSGWMUMCNMCWCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29N3O3/c33-25(32-20-11-5-2-6-12-20)17-18-30-23-15-16-24(31-19-9-3-1-4-10-19)27-26(23)28(34)21-13-7-8-14-22(21)29(27)35/h2,5-8,11-16,19,30-31H,1,3-4,9-10,17-18H2,(H,32,33)", "smiles": "O=C(CCNc1c2C(=O)c3c(cccc3)C(=O)c2c(NC2CCCCC2)cc1)Nc1ccccc1"}, {"compound_id": 3448673, "pref_name": "BUTYL 2-PYRROLIDONE-5-CARBOXYLATE", "inchikey": "QBBAJUQOYIURHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO3/c1-2-3-6-13-9(12)7-4-5-8(11)10-7/h7H,2-6H2,1H3,(H,10,11)", "smiles": "CCCCOC(=O)C1CCC(=O)N1"}, {"compound_id": 3228782, "pref_name": "4,5-DIHYDROXY-1,3-BIS[(1-METHYLETHOXY)METHYL]IMIDAZOLIDIN-2-ONE", "inchikey": "HANPRQSGPQGEDO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22N2O5/c1-7(2)17-5-12-9(14)10(15)13(11(12)16)6-18-8(3)4/h7-10,14-15H,5-6H2,1-4H3", "smiles": "O=C1N(COC(C)C)C(O)C(O)N1COC(C)C"}, {"compound_id": 3431410, "pref_name": "4-CHLORO-N'-(3-NITROBENZYLIDENE)BENZOHYDRAZIDE ", "inchikey": "QMZFBTVDFDKCRV-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H10ClN3O3/c15-12-6-4-11(5-7-12)14(19)17-16-9-10-2-1-3-13(8-10)18(20)21/h1-9H,(H,17,19)/b16-9+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\NC(=O)c2ccc(Cl)cc2)c1"}, {"compound_id": 3247107, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 14 EO", "inchikey": "JWIVKLBPGMVDKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H92O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-47-20-22-49-24-26-51-28-30-53-32-34-55-36-38-57-40-42-59-44-45-60-43-41-58-39-37-56-35-33-54-31-29-52-27-25-50-23-21-48-19-17-46/h46H,2-45H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3229719, "pref_name": "9-OXO-9H-FLUORENECARBOXYLIC ACID", "inchikey": "CBEFMGJHEKAMNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O3/c15-13-10-5-2-1-4-8(10)9-6-3-7-11(12(9)13)14(16)17/h1-7H,(H,16,17)", "smiles": "OC(=O)c1c2C(=O)c3c(cccc3)c2ccc1"}, {"compound_id": 3452758, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-ACETAMIDOPROPANETHIOATE", "inchikey": "XOLFQHMHJUCOAL-LSDHHAIUSA-N", "inchi": "InChI=1S/C20H23NO2S/c1-14(24-20(23)15(2)21-16(3)22)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H,21,22)/t14-,15+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)C"}, {"compound_id": 3194989, "pref_name": "TETRAHYDRO-5-HYDROXY-1,3-BIS(HYDROXYMETHYL)-1H-PYRIMIDIN-2-ONE", "inchikey": "OEGBLDIRTKJJAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O4/c9-3-7-1-5(11)2-8(4-10)6(7)12/h5,9-11H,1-4H2", "smiles": "OCN1CC(O)CN(CO)C1=O"}, {"compound_id": 3456850, "pref_name": "2-CHLORO-6-((4,6-DIMETHOXYPYRIMIDIN-2-YL)METHYL)BENZOIC ACID", "inchikey": "CZPIEWZXXRONOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O4/c1-20-11-7-12(21-2)17-10(16-11)6-8-4-3-5-9(15)13(8)14(18)19/h3-5,7H,6H2,1-2H3,(H,18,19)", "smiles": "COc1cc(OC)nc(Cc2cccc(Cl)c2C(=O)O)n1"}, {"compound_id": 3219318, "pref_name": "BENZYL (S)-(5,6-DIAMINO-6-OXOHEXYL)CARBAMATE MONOHYDROCHLORIDE", "inchikey": "QSRGTPRDCDSKAY-YDALLXLXSA-N", "inchi": "InChI=1S/C14H21N3O3/c15-12(13(16)18)8-4-5-9-17-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H2,16,18)(H,17,19)/t12-/m0/s1", "smiles": "[Cl-].N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N.[H+]"}, {"compound_id": 3200380, "pref_name": "NOBERASTINE", "inchikey": "VNIOQSAWKLOGLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N5O/c1-12-4-5-14(23-12)11-22-16-15(3-2-8-19-16)21-17(22)20-13-6-9-18-10-7-13/h2-5,8,13,18H,6-7,9-11H2,1H3,(H,20,21)", "smiles": "Cc1oc(Cn2c(NC3CCNCC3)nc4cccnc24)cc1"}, {"compound_id": 3209943, "pref_name": "MC-FABA", "inchikey": "ODVYEKWJJWPDCB-PMAKFENQSA-N", "inchi": "InChI=1S/C50H67N7O12/c1-10-36-47(63)53-37(22-21-28(2)25-29(3)40(69-9)27-35-19-15-12-16-20-35)30(4)43(59)54-38(49(65)66)23-24-41(58)57(8)33(7)46(62)51-32(6)45(61)55-39(26-34-17-13-11-14-18-34)48(64)56-42(50(67)68)31(5)44(60)52-36/h11-22,25,29-32,36-40,42H,7,10,23-24,26-27H2,1-6,8-9H3,(H,51,62)(H,52,60)(H,53,63)(H,54,59)(H,55,61)(H,56,64)(H,65,66)(H,67,68)/b22-21+,28-25+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,42+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 2128364, "pref_name": "TARIBAVIRIN", "inchikey": "NHKZSTHOYNWEEZ-AFCXAGJDSA-N", "inchi": "InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1", "smiles": "N=C(N)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1"}, {"compound_id": 3242841, "pref_name": "2,6-DIMETHYL-4-IODOPHENOL", "inchikey": "HUUNIMCCAGNBDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9IO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3", "smiles": "Cc1cc(I)cc(C)c1O"}, {"compound_id": 3457752, "pref_name": "5-METHOXY-2H-SPIRO[FURO[2,3-C]PYRIDINE-3,3'-INDOLIN]-2'-ONE", "inchikey": "QVKFVTFAPBNNMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3/c1-19-13-6-10-12(7-16-13)20-8-15(10)9-4-2-3-5-11(9)17-14(15)18/h2-7H,8H2,1H3,(H,17,18)", "smiles": "COc1cc2c(OCC23C(=O)Nc4ccccc34)cn1"}, {"compound_id": 3439579, "pref_name": "1-(4-FLUOROPHENYL)-4-(1-PHENYL-3-P-TOLYL-1H-PYRAZOL-4-YL)-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "RBNSISJLAHPMIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H26FN3O2/c1-20-10-12-21(13-11-20)31-26(19-34(33-31)23-6-3-2-4-7-23)25-18-29(37)35(24-16-14-22(32)15-17-24)27-8-5-9-28(36)30(25)27/h2-4,6-7,10-17,19,25H,5,8-9,18H2,1H3", "smiles": "Cc1ccc(cc1)c2nn(cc2C3CC(=O)N(C4=C3C(=O)CCC4)c5ccc(F)cc5)c6ccccc6"}, {"compound_id": 3203842, "pref_name": "4-THIAZOLIDINONE, 3-ETHYL-5-(1-PIPERIDINYLMETHYLENE)-2-THIOXO-", "inchikey": "MIOJSHGZYGNCOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2OS2/c1-2-13-10(14)9(16-11(13)15)8-12-6-4-3-5-7-12/h8H,2-7H2,1H3/b9-8-", "smiles": "CCN1C(=S)S/C(=CN2CCCCC2)/C1=O"}, {"compound_id": 3433417, "pref_name": "4-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]BUTYRIC ACID PROPYL ESTER", "inchikey": "LHBKGLQNOMYUFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30ClN5O4/c1-4-11-30-19(27)7-6-10-24-14-17(26(28)29)20(23(3)15-24)25(5-2)13-16-8-9-18(21)22-12-16/h8-9,12H,4-7,10-11,13-15H2,1-3H3", "smiles": "CCCOC(=O)CCCN1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2"}, {"compound_id": 3245642, "pref_name": "2-NAPHTHALENAMINE, N-(1-METHYLETHYL)-1-[[4-(PHENYLAZO)PHENYL]AZO]-", "inchikey": "DTDOOPQNZJCJKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N5/c1-18(2)26-24-17-12-19-8-6-7-11-23(19)25(24)30-29-22-15-13-21(14-16-22)28-27-20-9-4-3-5-10-20/h3-18,26H,1-2H3/b28-27+,30-29+", "smiles": "CC(C)Nc1c(N=Nc2ccc(cc2)N=Nc2ccccc2)c2c(cccc2)cc1"}, {"compound_id": 3432542, "pref_name": "ALLETHRIN", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3", "smiles": "CC(=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C)C"}, {"compound_id": 3240578, "pref_name": "7-METHOXY-8-(3-METHYL-2-BUTENYL)-COUMARIN", "inchikey": "MBRLOUHOWLUMFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3", "smiles": "COc1ccc2ccc(=O)oc2c1CC=C(C)C"}, {"compound_id": 3196898, "pref_name": "4-METHYL-2-PENTYLPYRIDINE", "inchikey": "FILVPVLQGMBYPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-3-4-5-6-11-9-10(2)7-8-12-11/h7-9H,3-6H2,1-2H3", "smiles": "CCCCCc1nccc(C)c1"}, {"compound_id": 3230842, "pref_name": "ETHENYL 2,2-DIMETHYLOCTANOATE", "inchikey": "ZHXNRJQVYHYIMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-5-7-8-9-10-12(3,4)11(13)14-6-2/h6H,2,5,7-10H2,1,3-4H3", "smiles": "CCCCCCC(C)(C)C(=O)OC=C"}, {"compound_id": 3198927, "pref_name": "ESTRADIOL 3,17-DISULFATE", "inchikey": "VPLAJGAMHNQZIY-ZBRFXRBCSA-N", "inchi": "InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1", "smiles": "CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O"}, {"compound_id": 3197755, "pref_name": "SWERTIANIN (SWERTIAE)", "inchikey": "BDBVOZGRVBXANN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O6/c1-19-6-4-8(16)11-10(5-6)20-9-3-2-7(15)13(17)12(9)14(11)18/h2-5,15-17H,1H3", "smiles": "COc1cc(O)c2C(=O)c3c(O)c(O)ccc3Oc2c1"}, {"compound_id": 3240608, "pref_name": "1,2-BENZENEDICARBOPEROXOIC ACID", "inchikey": "DRZOELSSQWENBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O6/c9-7(13-11)5-3-1-2-4-6(5)8(10)14-12/h1-4,11-12H", "smiles": "OOC(=O)c1ccccc1C(=O)OO"}, {"compound_id": 3232820, "pref_name": "7:2 FLUOROTELOMER DIHYDROGEN PHOSPHATE", "inchikey": "XXKFVYRCSDPCBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6F15O4P/c10-3(11,1-2-28-29(25,26)27)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1-2H2,(H2,25,26,27)", "smiles": "OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2319875, "pref_name": "PROPICILLIN", "inchikey": "HOCWPKXKMNXINF-XQERAMJGSA-N", "inchi": "InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1", "smiles": "CCC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O"}, {"compound_id": 3241613, "pref_name": "5-ETHYL-5-(1-ETHYL-2-METHYLPROPYL)BARBITURIC ACID", "inchikey": "MXXWTDJMNCLMLK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20N2O3/c1-5-8(7(3)4)12(6-2)9(15)13-11(17)14-10(12)16/h7-8H,5-6H2,1-4H3,(H2,13,14,15,16,17)", "smiles": "O=C1NC(=O)C(C(=O)N1)(CC)C(CC)C(C)C"}, {"compound_id": 2319104, "pref_name": "DOLASTATIN-10", "inchikey": "OFDNQWIFNXBECV-VFSYNPLYSA-N", "inchi": "InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C"}, {"compound_id": 3242590, "pref_name": "BROMOCHLOROPHENOL BLUE", "inchikey": "MDGFKZKMIQQRPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H10Br2Cl2O5S/c20-12-5-9(7-14(22)17(12)24)19(10-6-13(21)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H", "smiles": "Oc1c(Cl)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Cl)c(O)c(Br)c1"}, {"compound_id": 3242099, "pref_name": "BETULIN", "inchikey": "FVWJYYTZTCVBKE-ROUWMTJPSA-N", "inchi": "InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1", "smiles": "CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO"}, {"compound_id": 3209551, "pref_name": "AVIGLYCINE", "inchikey": "USGUVNUTPWXWBA-JRIXXDKMSA-N", "inchi": "InChI=1S/C6H12N2O3/c7-2-4-11-3-1-5(8)6(9)10/h1,3,5H,2,4,7-8H2,(H,9,10)/b3-1+/t5-/m1/s1", "smiles": "[Cl-].NC(/C=C/OCC[NH3+])C(=O)O"}, {"compound_id": 3231234, "pref_name": "ANIPAMIL", "inchikey": "PHFDAOXXIZOUIX-UHFFFAOYSA-N", "inchi": "InChI=1/C34H52N2O2/c1-5-6-7-8-9-10-11-12-13-14-23-34(29-35,31-19-16-21-33(28-31)38-4)24-17-25-36(2)26-22-30-18-15-20-32(27-30)37-3/h15-16,18-21,27-28H,5-14,17,22-26H2,1-4H3", "smiles": "N#CC(C=1C=CC=C(OC)C1)(CCCN(C)CCC=2C=CC=C(OC)C2)CCCCCCCCCCCC"}, {"compound_id": 3426594, "pref_name": "DIADZEIN", "inchikey": "ZQSIJRDFPHDXIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H", "smiles": "Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O"}, {"compound_id": 3451024, "pref_name": "2-((1H-BENZO[D]IMIDAZOL-2-YLTHIO)METHYL)-5-METHYL-1H-BENZO[D]IMIDAZOLE", "inchikey": "KMSXXTFKMOIIIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4S/c1-10-6-7-13-14(8-10)18-15(17-13)9-21-16-19-11-4-2-3-5-12(11)20-16/h2-8H,9H2,1H3,(H,17,18)(H,19,20)", "smiles": "Cc1ccc2[nH]c(CSc3nc4ccccc4[nH]3)nc2c1"}, {"compound_id": 3241426, "pref_name": "BENZENESULFONAMIDE, 4-AMINO-N-(4-METHYLPHENYL)-N-(3-PHENYLPROPYL)-", "inchikey": "UVRKWARRCHCTCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O2S/c1-18-9-13-21(14-10-18)24(17-5-8-19-6-3-2-4-7-19)27(25,26)22-15-11-20(23)12-16-22/h2-4,6-7,9-16H,5,8,17,23H2,1H3", "smiles": "Cc1ccc(cc1)N(CCCc1ccccc1)S(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3197443, "pref_name": "BENZENE, 1,3-DICHLORO-5-(3,3,3-TRICHLORO-1-METHYLENEPROPYL)-", "inchikey": "GJMZFBISQYNYQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10Cl4/c1-7-3-4-9(5-10(7)12)8(2)6-11(13,14)15/h3-5H,2,6H2,1H3", "smiles": "Cc1ccc(cc1Cl)C(=C)CC(Cl)(Cl)Cl"}, {"compound_id": 3254306, "pref_name": "3-SULFODEOXYCHOLIC ACID", "inchikey": "ARGCPGOJOKCMSW-LLQZFEROSA-N", "inchi": "InChI=1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)O[S](O)(=O)=O"}, {"compound_id": 3449647, "pref_name": "NOMILIN-7-OXIME ACETATE", "inchikey": "QLNUGRFCSJDCEQ-WYFWBQDISA-N", "inchi": "InChI=1S/C30H37NO10/c1-15(32)37-21-13-22(34)39-26(3,4)19-12-20(31-41-16(2)33)29(7)18(28(19,21)6)8-10-27(5)23(17-9-11-36-14-17)38-25(35)24-30(27,29)40-24/h9,11,14,18-19,21,23-24H,8,10,12-13H2,1-7H3/b31-20+/t18-,19+,21+,23-,24-,27+,28-,29+,30-/m1/s1", "smiles": "CC(=O)O\\N=C\\1/C[C@H]2C(C)(C)OC(=O)C[C@H](OC(=O)C)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]45[C@]13C)c6cocc6"}, {"compound_id": 3261899, "pref_name": "SODIUM 4-(METHOXYCARBONYL)PHENOLATE", "inchikey": "PESXGULMKCKJCC-UHFFFAOYSA-M", "smiles": "[Na+].COC(=O)c1ccc([O-])cc1"}, {"compound_id": 3445684, "pref_name": "2-(1,3-BENZOTHIAZOL-2-YLSULFANYL)-N'-(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)ACETOHYDRAZIDE", "inchikey": "REDSLPOJJOBFLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N4O2S2/c22-14(9-24-17-19-12-7-3-4-8-13(12)25-17)20-21-15-10-5-1-2-6-11(10)18-16(15)23/h1-8H,9H2,(H,20,22)(H,18,21,23)", "smiles": "O=C(CSc1nc2ccccc2s1)N\\N=C\\3/C(=O)Nc4ccccc34"}, {"compound_id": 3435682, "pref_name": "7-CHLORO-4-CYCLOHEXYL-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE", "inchikey": "DZTHDLUQLZJFFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClNOS/c15-10-6-7-12-13(8-10)18-9-14(17)16(12)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2", "smiles": "Clc1ccc2N(C3CCCCC3)C(=O)CSc2c1"}, {"compound_id": 3452170, "pref_name": "2-AMINO-4-(2,4-DICHLORO-PHENYL)-6-[4-(2-OXO-2H-CHROMEN-4-YLAMINO)-PHENYL]-NICOTINONITRILE", "inchikey": "FQZAXANSQJCDFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H16Cl2N4O2/c28-16-7-10-18(22(29)11-16)20-12-23(33-27(31)21(20)14-30)15-5-8-17(9-6-15)32-24-13-26(34)35-25-4-2-1-3-19(24)25/h1-13,32H,(H2,31,33)", "smiles": "Nc1nc(cc(c2ccc(Cl)cc2Cl)c1C#N)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3439450, "pref_name": "6,8-DIBROMO-2-(4-NITROPHENYL)-2,3-DIHYDROQUINOLIN-4(1H)-ONE", "inchikey": "CIBANEZMLHWFMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Br2N2O3/c16-9-5-11-14(20)7-13(18-15(11)12(17)6-9)8-1-3-10(4-2-8)19(21)22/h1-6,13,18H,7H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2CC(=O)c3cc(Br)cc(Br)c3N2"}, {"compound_id": 3243025, "pref_name": "DIETHYL DISELENIDE", "inchikey": "OMAWWKIPXLIPDE-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10Se2/c1-3-5-6-4-2/h3-4H2,1-2H3", "smiles": "CC[Se][Se]CC"}, {"compound_id": 3251497, "pref_name": "1-(TERT-BUTYL) HYDROGEN (S)-5-OXOPYRROLIDINE-1,2-DICARBOXYLATE", "inchikey": "MJLQPFJGZTYCMH-LURJTMIESA-N", "inchi": "InChI=1/C10H15NO5/c1-10(2,3)16-9(15)11-6(8(13)14)4-5-7(11)12/h6H,4-5H2,1-3H3,(H,13,14)", "smiles": "O=C(OC(C)(C)C)N1C(=O)CCC1C(=O)O"}, {"compound_id": 3234202, "pref_name": "PENT-3-ENAL", "inchikey": "WUCQRXWCJPCWTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O/c1-2-3-4-5-6/h2-3,5H,4H2,1H3", "smiles": "O=CCC=CC"}, {"compound_id": 3454770, "pref_name": "N-(2-(2,2-DIMETHYL-4A,8A-DIHYDRO-2H-CHROMEN-6-YL)ETHYL)-N,3-DIMETHYLBUTANAMIDE", "inchikey": "SANUFQMHPBJFFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO2/c1-14(2)12-18(21)20(5)11-9-15-6-7-17-16(13-15)8-10-19(3,4)22-17/h6-8,10,13-14,16-17H,9,11-12H2,1-5H3", "smiles": "CC(C)CC(=O)N(C)CCC1=CC2C=CC(C)(C)OC2C=C1"}, {"compound_id": 3194512, "pref_name": "1,3-PROPANEDIAMINE, N,N'-DIETHYL-N-[3-(ETHYLAMINO)PROPYL]-", "inchikey": "WGMLAJNLNAEBAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H29N3/c1-4-13-9-7-11-15(6-3)12-8-10-14-5-2/h13-14H,4-12H2,1-3H3", "smiles": "CCNCCCN(CC)CCCNCC"}, {"compound_id": 3223982, "pref_name": "2,3-DICHLORO-6-METHOXYPYRIDINE", "inchikey": "PCVPVMZNHMYIDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2NO/c1-10-5-3-2-4(7)6(8)9-5/h2-3H,1H3", "smiles": "COc1ccc(Cl)c(Cl)n1"}, {"compound_id": 3238276, "pref_name": "2,4-DICHLORO-5-METHYLBENZENE-1-SULPHONYL CHLORIDE", "inchikey": "DFBKCDYLPLBSJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3O2S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,1H3", "smiles": "Cc1cc(c(Cl)cc1Cl)S(=O)(=O)Cl"}, {"compound_id": 3436143, "pref_name": "3,4-BIS-(3-METHYLBUT-2-ENYLOXY)-9H-XANTEN-9-ONE", "inchikey": "WMRCBHCWDRAHPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24O4/c1-15(2)11-13-25-20-10-9-18-21(24)17-7-5-6-8-19(17)27-22(18)23(20)26-14-12-16(3)4/h5-12H,13-14H2,1-4H3", "smiles": "CC(=CCOc1ccc2C(=O)c3ccccc3Oc2c1OCC=C(C)C)C"}, {"compound_id": 2127544, "pref_name": "NILOTINIB", "inchikey": "HHZIURLSWUIHRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)", "smiles": "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1"}, {"compound_id": 3246914, "pref_name": "4-[(4-AMINOPHENYL)AMINO]BENZENEDIAZONIUM HYDROGEN SULPHATE", "inchikey": "AOQGDHBDOBGLHI-UHFFFAOYSA-M", "inchi": "InChI=1/C12H10N4.H2O4S/c13-9-1-3-10(4-2-9)15-11-5-7-12(16-14)8-6-11;1-5(2,3)4/h1-8,13-14H;(H2,1,2,3,4)/p-1", "smiles": "N#[N+]C1=CC=C(C=C1)NC2=CC=C(N)C=C2.O=S(=O)([O-])[O-]"}, {"compound_id": 3453538, "pref_name": "N-(4-BUTOXYBENZYL)-4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "XMKCJFYBOUKTRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O2/c1-4-6-11-24-14-9-7-13(8-10-14)12-20-18(23)17-16(19)15(5-2)21-22(17)3/h7-10H,4-6,11-12H2,1-3H3,(H,20,23)", "smiles": "CCCCOc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1"}, {"compound_id": 3228897, "pref_name": "BENZYL 2-ETHYLHEXANOATE", "inchikey": "FHCYNCMLCRSWSM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O2/c1-3-5-11-14(4-2)15(16)17-12-13-9-7-6-8-10-13/h6-10,14H,3-5,11-12H2,1-2H3", "smiles": "O=C(OCC=1C=CC=CC1)C(CC)CCCC"}, {"compound_id": 3245792, "pref_name": "4-BROMO-3,5-DIHYDROXY-N-(2-(1-PYRROLIDINYL)PHENYL)BENZAMIDE", "inchikey": "JERQMMFDQOYDSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17BrN2O3/c18-16-14(21)9-11(10-15(16)22)17(23)19-12-5-1-2-6-13(12)20-7-3-4-8-20/h1-2,5-6,9-10,21-22H,3-4,7-8H2,(H,19,23)", "smiles": "Oc1cc(cc(O)c1Br)C(=O)Nc1c(cccc1)N1CCCC1"}, {"compound_id": 3197759, "pref_name": "TRANS-BETA-FARNESENE", "inchikey": "JSNRRGGBADWTMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3", "smiles": "CC(C)=CCCC(C)=CCCC(=C)C=C"}, {"compound_id": 3248877, "pref_name": "5-HEXADECYLPYRIMIDINE-2,4,6-TRIAMINE", "inchikey": "GQBIKMHPZBVLEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H39N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)24-20(23)25-19(17)22/h2-16H2,1H3,(H6,21,22,23,24,25)", "smiles": "CCCCCCCCCCCCCCCCc1c(N)nc(N)nc1N"}, {"compound_id": 3197127, "pref_name": "SODIUM 3-[[3-(DIMETHYLAMINO)PROPYL][(PERFLUOROOCTYL)SULFONYL]AMINO]-2-HYDROXYPROPANESULFONATE", "inchikey": "WALPFEROPZNJCB-UHFFFAOYSA-M", "inchi": "InChI=1/C16H19F17N2O6S2.Na/c1-34(2)4-3-5-35(6-8(36)7-42(37,38)39)43(40,41)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31;/h8,36H,3-7H2,1-2H3,(H,37,38,39);/q;+1/p-1", "smiles": "[Na+].CN(C)CCCN(CC(O)CS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3435394, "pref_name": "N-TERT-BUTYL-4-METHYL-N'-(4-(TRIFLUOROMETHYL)BENZOYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "ZHNPMVAWTVVTFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N4O2S/c1-9-12(26-22-20-9)14(25)23(15(2,3)4)21-13(24)10-5-7-11(8-6-10)16(17,18)19/h5-8H,1-4H3,(H,21,24)", "smiles": "Cc1nnsc1C(=O)N(NC(=O)c2ccc(cc2)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3430732, "pref_name": "1-CYCLOPROPYL-7-(2,6-DIMETHYLMORPHOLINO)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "CNZYKQXPXVUKNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O6/c1-10-7-20(8-11(2)28-10)16-6-15-13(5-17(16)22(26)27)18(23)14(19(24)25)9-21(15)12-3-4-12/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,24,25)", "smiles": "CC1CN(CC(C)O1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2[N+](=O)[O-])C4CC4"}, {"compound_id": 3445621, "pref_name": "7-(2-(1H-IMIDAZOL-1-YL)ETHOXY)-5-HYDROXY-2-PHENYL-4HCHROMEN-4-ONE", "inchikey": "SJNRRDZZPNTRRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O4/c23-16-10-15(25-9-8-22-7-6-21-13-22)11-19-20(16)17(24)12-18(26-19)14-4-2-1-3-5-14/h1-7,10-13,23H,8-9H2", "smiles": "Oc1cc(OCCn2ccnc2)cc3OC(=CC(=O)c13)c4ccccc4"}, {"compound_id": 3455726, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-2-METHYLPHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "JGWXOFXTWGKKJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25Cl2IN2O5S/c1-14-12-15(33-11-10-19(24)25)8-9-18(14)27-21(29)16-6-5-7-17(26)20(16)22(30)28-23(2,3)13-34(4,31)32/h5-10,12H,11,13H2,1-4H3,(H,27,29)(H,28,30)", "smiles": "Cc1cc(OCC=C(Cl)Cl)ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CS(=O)(=O)C"}, {"compound_id": 3428187, "pref_name": "N-(4-(3-BROMOPHENYLAMINO)-3-CYANO-7-METHOXYQUINOLIN-6-YL)-4-METHOXYBUT-2-YNAMIDE ", "inchikey": "JWORJWFEXVTKPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17BrN4O3/c1-29-8-4-7-21(28)27-19-10-17-18(11-20(19)30-2)25-13-14(12-24)22(17)26-16-6-3-5-15(23)9-16/h3,5-6,9-11,13H,8H2,1-2H3,(H,25,26)(H,27,28)", "smiles": "COCC#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(cnc2cc1OC)C#N"}, {"compound_id": 3243073, "pref_name": "RITROSULFAN", "inchikey": "BYZJBHCTZJGJFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2O8S2/c1-21(15,16)19-5-3-11-7-9(13)10(14)8-12-4-6-20-22(2,17)18/h9-14H,3-8H2,1-2H3", "smiles": "C[S](=O)(=O)OCCNCC(O)C(O)CNCCO[S](C)(=O)=O"}, {"compound_id": 3449912, "pref_name": "RAC-(E)-2-(2-((1-(4-BROMOPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "RZJWYRMHLCTUED-LPYMAVHISA-N", "inchi": "InChI=1S/C19H21BrN2O3/c1-13(14-8-10-16(20)11-9-14)22-25-12-15-6-4-5-7-17(15)18(24-3)19(23)21-2/h4-11,18H,12H2,1-3H3,(H,21,23)/b22-13+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccc(Br)cc2"}, {"compound_id": 3211077, "pref_name": "DEXAMETHASONE ISONICOTINATE", "inchikey": "BQTXJHAJMDGOFI-NJLPOHDGSA-N", "inchi": "InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccncc1"}, {"compound_id": 3440044, "pref_name": "7-(2-FLUOROBENZYLOXY)-4,5-DIHYDROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "AHICCYKHAUBIBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FN4O/c17-14-4-2-1-3-12(14)10-22-13-6-7-15-11(9-13)5-8-16-18-19-20-21(15)16/h1-4,6-7,9H,5,8,10H2", "smiles": "Fc1ccccc1COc2ccc3c(CCc4nnnn34)c2"}, {"compound_id": 3247852, "pref_name": "5-CHLORO-O-ANISIC ACID", "inchikey": "HULDRQRKKXRXBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "COc1c(cc(Cl)cc1)C(=O)[O-]"}, {"compound_id": 3203538, "pref_name": "1(4H)-NAPHTHALENONE, 4-[(4-HYDROXY-1-NAPHTHALENYL)PHENYLMETHYLENE]-", "inchikey": "VDDWRTZCUJCDJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H/b27-24+", "smiles": "Oc1c2ccccc2c(cc1)/C(=C/1C=CC(=O)c2c1cccc2)/c1ccccc1"}, {"compound_id": 3201423, "pref_name": "PENTANEDIOIC ACID, 3-OXO-, DIMETHYL ESTER", "inchikey": "RNJOKCPFLQMDEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3", "smiles": "COC(=O)CC(=O)CC(=O)OC"}, {"compound_id": 3440062, "pref_name": "2-(4-ETHOXYPHENYLAMINO)-N'-(2-HYDROXYBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "ZRENLGRZSOZULZ-YBFXNURJSA-N", "inchi": "InChI=1S/C17H19N3O3/c1-2-23-15-9-7-14(8-10-15)18-12-17(22)20-19-11-13-5-3-4-6-16(13)21/h3-11,18,21H,2,12H2,1H3,(H,20,22)/b19-11+", "smiles": "CCOc1ccc(NCC(=O)N\\N=C\\c2ccccc2O)cc1"}, {"compound_id": 3456645, "pref_name": "TRANS-1,2,3,4,5,6-HEXAHYDROPHTHALOYL-L-THREONINE", "inchikey": "YZRNDUASCRBMLX-XGEHTFHBSA-N", "inchi": "InChI=1S/C12H17NO5/c1-6(14)9(12(17)18)13-10(15)7-4-2-3-5-8(7)11(13)16/h6-9,14H,2-5H2,1H3,(H,17,18)/t6-,7+,8+,9+/m1/s1", "smiles": "C[C@@H](O)[C@H](N1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)O"}, {"compound_id": 3218526, "pref_name": "PROPENYL ISOCYANATE", "inchikey": "QWBNZGHJDZEJBE-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5NO/c1-2-3-5-4-6/h2-3H,1H3", "smiles": "O=C=NC=CC"}, {"compound_id": 3259979, "pref_name": "C.I. DIRECT YELLOW 12", "inchikey": "YQMJDPHTMKUEHG-UHFFFAOYSA-L", "inchi": "InChI=1S/C30H28N4O8S2.2Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].CCOc1ccc(cc1)N=Nc2ccc(C=C/c3ccc(cc3[S]([O-])(=O)=O)N=Nc4ccc(OCC)cc4)c(c2)[S]([O-])(=O)=O"}, {"compound_id": 3225297, "pref_name": "N-[1-(HYDROXYMETHYL)-2-(4-NITROPHENYL)-2-OXOETHYL]ACETAMIDE", "inchikey": "MXTCOGZRSFDQTK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10,14H,6H2,1H3,(H,12,15)", "smiles": "O=C(NC(C(=O)C1=CC=C(C=C1)[N+](=O)[O-])CO)C"}, {"compound_id": 3203880, "pref_name": "2-FURANCARBOXYLIC ACID, 1-METHYLETHYL ESTER", "inchikey": "IIISLCMALFIFKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-6(2)11-8(9)7-4-3-5-10-7/h3-6H,1-2H3", "smiles": "CC(C)OC(=O)c1ccco1"}, {"compound_id": 3207964, "pref_name": "4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "MCGBIXXDQFWVDW-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6N2/c1-2-4-5-3-1/h2,5H,1,3H2", "smiles": "N1=CCCN1"}, {"compound_id": 2126256, "pref_name": "CINACALCET", "inchikey": "VDHAWDNDOKGFTD-MRXNPFEDSA-N", "inchi": "InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1", "smiles": "C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12"}, {"compound_id": 3254512, "pref_name": "BENZONITRILE, 2-METHOXY-6-NITRO-", "inchikey": "ZHJPRHIYTNVTLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O3/c1-13-8-4-2-3-7(10(11)12)6(8)5-9/h2-4H,1H3", "smiles": "COc1cccc(c1C#N)[N+](=O)[O-]"}, {"compound_id": 3446095, "pref_name": "1-(5-BROMOTHIOPHEN-2-YL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "PRXDPRLYOKIUBX-QPJJXVBHSA-N", "inchi": "InChI=1S/C14H11BrO2S/c1-17-11-5-2-10(3-6-11)4-7-12(16)13-8-9-14(15)18-13/h2-9H,1H3/b7-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(Br)s2)cc1"}, {"compound_id": 2124593, "pref_name": "MERCAPTOPURINE", "inchikey": "GLVAUDGFNGKCSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)", "smiles": "Sc1ncnc2nc[nH]c12"}, {"compound_id": 3197861, "pref_name": "PHENOXYTOLUENE", "inchikey": "BOTNYLSAWDQNEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2", "smiles": "C(Oc1ccccc1)c2ccccc2"}, {"compound_id": 3453658, "pref_name": "2-ISOPROPYL-4-METHYLPHENYL 3-(4-ISOPROPYLPHENYL)ACRYLATE", "inchikey": "UZNRYWBPRQWIMG-UKTHLTGXSA-N", "inchi": "InChI=1S/C22H26O2/c1-15(2)19-10-7-18(8-11-19)9-13-22(23)24-21-12-6-17(5)14-20(21)16(3)4/h6-16H,1-5H3/b13-9+", "smiles": "CC(C)c1ccc(\\C=C\\C(=O)Oc2ccc(C)cc2C(C)C)cc1"}, {"compound_id": 3442843, "pref_name": "(E)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]-N'-(THIOPHEN-2-YLMETHYLENE)ACETOHYDRAZIDE", "inchikey": "XPQHNEWAQKGVGL-YBFXNURJSA-N", "inchi": "InChI=1S/C18H14N6OS2/c25-17(20-19-11-14-7-4-10-26-14)12-27-18-21-22-23-24(18)16-9-3-6-13-5-1-2-8-15(13)16/h1-11H,12H2,(H,20,25)/b19-11+", "smiles": "O=C(CSc1nnnn1c2cccc3ccccc23)N\\N=C\\c4cccs4"}, {"compound_id": 3429153, "pref_name": "PINOSYLVIN METHYL ETHER", "inchikey": "JVIXPWIEOVZVJC-BQYQJAHWSA-N", "inchi": "InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3/b8-7+", "smiles": "COc1cc(O)cc(\\C=C\\c2ccccc2)c1"}, {"compound_id": 3198911, "pref_name": "DIMETHYLAMYLAMINE", "inchikey": "YAHRDLICUYEDAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3", "smiles": "CCC(C)CC(C)N"}, {"compound_id": 3201300, "pref_name": "SANCYCLINE", "inchikey": "XDVCLKFLRAWGIT-ADOAZJKMSA-N", "inchi": "InChI=1S/C21H22N2O7/c1-23(2)15-10-7-9-6-8-4-3-5-11(24)12(8)16(25)13(9)18(27)21(10,30)19(28)14(17(15)26)20(22)29/h3-5,9-10,15,24,26-27,30H,6-7H2,1-2H3,(H2,22,29)/t9-,10-,15-,21-/m0/s1", "smiles": "CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4cccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O"}, {"compound_id": 3241132, "pref_name": "3-BROMO-4-FLUOROBENZYL ALCOHOL", "inchikey": "WIRTWOIWFFCEPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2", "smiles": "[NH3+]Cc1ccc(F)c(Br)c1"}, {"compound_id": 3193042, "pref_name": "DIETHYL (3,4,5-TRIMETHOXYBENZOYL)MALONATE", "inchikey": "FJBSMQDCNWGUEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22O8/c1-6-24-16(19)13(17(20)25-7-2)14(18)10-8-11(21-3)15(23-5)12(9-10)22-4/h8-9,13H,6-7H2,1-5H3", "smiles": "CCOC(=O)C(C(=O)OCC)C(=O)c1cc(OC)c(OC)c(OC)c1"}, {"compound_id": 3454332, "pref_name": "2-CHLORO-N-(2-METHYL-2,3-DIHYDRO-1H-INDEN-4-YL)NICOTINAMIDE", "inchikey": "SEQGNTGNNGRSBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2O/c1-10-8-11-4-2-6-14(13(11)9-10)19-16(20)12-5-3-7-18-15(12)17/h2-7,10H,8-9H2,1H3,(H,19,20)", "smiles": "CC1Cc2cccc(NC(=O)c3cccnc3Cl)c2C1"}, {"compound_id": 3193856, "pref_name": "5-[[4-ACETAMIDO-2-(TRIFLUOROMETHYL)PHENYL]AZO]-6-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "WZMFZOXPBUCMPA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H15F3N4O5S/c1-9(27)24-11-3-5-15(13(7-11)19(20,21)22)25-26-18-14(23)4-2-10-6-12(32(29,30)31)8-16(28)17(10)18/h2-8,28H,23H2,1H3,(H,24,27)(H,29,30,31)", "smiles": "CC(=O)Nc3ccc(N=Nc1c(N)ccc2cc(cc(O)c12)S(O)(=O)=O)c(c3)C(F)(F)F"}, {"compound_id": 3194665, "pref_name": "C12 ALCOHOL, 6 EO, 4 PO", "inchikey": "DFLXBNWWRMLSOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74O11/c1-6-7-8-9-10-11-12-13-14-15-17-43-29-33(2)45-31-35(4)47-32-36(5)46-30-34(3)44-28-27-42-26-25-41-24-23-40-22-21-39-20-19-38-18-16-37/h33-37H,6-32H2,1-5H3", "smiles": "CCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3227012, "pref_name": "DIDECYL ADIPATE", "inchikey": "HCQHIEGYGGJLJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-19-23-29-25(27)21-17-18-22-26(28)30-24-20-16-14-12-10-8-6-4-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCC"}, {"compound_id": 3196460, "pref_name": "TRISODIUM 5-(BENZOYLAMINO)-4-HYDROXY-3-[[4-METHOXY-3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "QFVNZEICRYXJNI-UHFFFAOYSA-K", "inchi": "InChI=1/C26H23N3O15S4.3Na/c1-43-20-8-7-17(13-21(20)45(32,33)10-9-44-48(40,41)42)28-29-24-22(47(37,38)39)12-16-11-18(46(34,35)36)14-19(23(16)25(24)30)27-26(31)15-5-3-2-4-6-15;;;/h2-8,11-14,30H,9-10H2,1H3,(H,27,31)(H,34,35,36)(H,37,38,39)(H,40,41,42);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C(OC)C(=C3)S(=O)(=O)CCOS(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=4C=CC=CC4"}, {"compound_id": 3256445, "pref_name": "METHYL 2,3-DIMETHOXY-5-SULPHAMOYLBENZOATE", "inchikey": "LLPQAUJOSNFUSU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO6S/c1-15-8-5-6(18(11,13)14)4-7(9(8)16-2)10(12)17-3/h4-5H,1-3H3,(H2,11,13,14)", "smiles": "O=C(OC)C1=CC(=CC(OC)=C1OC)S(=O)(=O)N"}, {"compound_id": 3227989, "pref_name": "HEXANAMIDE, N,N-DIMETHYL-", "inchikey": "OAERLTPBKQBWHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c1-4-5-6-7-8(10)9(2)3/h4-7H2,1-3H3", "smiles": "CCCCCC(=O)N(C)C"}, {"compound_id": 3227826, "pref_name": "3-PYRIDYLTHIOUREA", "inchikey": "CFOJQUGXHMGMOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3S/c7-6(10)9-5-2-1-3-8-4-5/h1-4H,(H3,7,9,10)", "smiles": "NC(=S)Nc1cccnc1"}, {"compound_id": 3261453, "pref_name": "RESCALURE", "inchikey": "UJJKWQRTTYLTQL-GOEBONIOSA-N", "inchi": "InChI=1S/C16H28O2/c1-6-7-8-16(13(2)3)10-9-14(4)11-12-18-15(5)17/h6,14,16H,1-2,7-12H2,3-5H3/t14-,16+/m0/s1", "smiles": "C[C@@H](CC[C@@H](CCC=C)C(=C)C)CCOC(=O)C"}, {"compound_id": 3196756, "pref_name": "2-HYDROXY-3-METHOXYBENZOIC ACID", "inchikey": "AUZQQIPZESHNMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)", "smiles": "COC1=CC=CC(=C1O)C(=O)O"}, {"compound_id": 3255218, "pref_name": "BENZYL TRIBROMOACETATE", "inchikey": "JYMUNLHUZAPKLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Br3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "BrC(Br)(Br)C(=O)OCc1ccccc1"}, {"compound_id": 3217526, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXADOPENTACONTAN-1-OL", "inchikey": "BJSRDEKYYBEBFX-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2322100, "pref_name": "POTASSIUM BITARTRATE", "inchikey": "KYKNRZGSIGMXFH-ZVGUSBNCSA-M", "inchi": "InChI=1S/C4H6O6.K/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1/t1-,2-;/m1./s1", "smiles": "O=C([O-])[C@H](O)[C@@H](O)C(=O)O.[K+]"}, {"compound_id": 3199854, "pref_name": "O-(1,1,2,2-TETRAFLUOROETHOXY)BENZALDEHYDE", "inchikey": "XYNDDBJXUBHBOI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6F4O2/c10-8(11)9(12,13)15-7-4-2-1-3-6(7)5-14/h1-5,8H", "smiles": "O=CC=1C=CC=CC1OC(F)(F)C(F)F"}, {"compound_id": 3202590, "pref_name": "ETHYL OCTAHYDRO-4,7-METHANO-1H-INDENE-2-CARBOXYLATE", "inchikey": "MOGRTXHBIPWFGN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O2/c1-2-15-13(14)10-6-11-8-3-4-9(5-8)12(11)7-10/h8-12H,2-7H2,1H3", "smiles": "O=C(OCC)C1CC2C3CCC(C3)C2C1"}, {"compound_id": 3197743, "pref_name": "SODIUM 6-AMINO-4-HYDROXY-5-[[2-[(P-TOLYL)SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "XFOWVAKPWJFSJJ-UHFFFAOYSA-M", "inchi": "InChI=1/C23H19N3O6S2.Na/c1-14-6-9-16(10-7-14)33(28,29)21-5-3-2-4-19(21)25-26-23-18(24)11-8-15-12-17(34(30,31)32)13-20(27)22(15)23;/h2-13,27H,24H2,1H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC=3C=CC=CC3S(=O)(=O)C4=CC=C(C=C4)C)=C1"}, {"compound_id": 3258011, "pref_name": "METHYL [1R-(1A,4A\u00df,4BA,7\u00df,8A\u00df,10AA)]-TETRADECAHYDRO-7-ISOPROPYL-1,4A-DIMETHYLPHENANTHREN-1-CARBOXYLATE", "inchikey": "FJHHBOWEISXQJX-UHFFFAOYSA-N", "inchi": "InChI=1/C21H36O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h14-18H,6-13H2,1-5H3", "smiles": "O=C(OC)C1(C)CCCC2(C)C3CCC(CC3CCC12)C(C)C"}, {"compound_id": 3433585, "pref_name": "ISOPROPYL 2-(5-(1,3-DIOXOISOINDOLIN-2-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "IQVDHABWOWSVCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15FN2O4S2/c1-10(2)27-17(24)9-28-20-22-14-8-15(13(21)7-16(14)29-20)23-18(25)11-5-3-4-6-12(11)19(23)26/h3-8,10H,9H2,1-2H3", "smiles": "CC(C)OC(=O)CSc1nc2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2s1"}, {"compound_id": 3240107, "pref_name": "4-CHLORO-2-METHYLANISOLE", "inchikey": "VDYDAUQHTVCCBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,1-2H3", "smiles": "COc1c(C)cc(Cl)cc1"}, {"compound_id": 3435223, "pref_name": "N5-(2-(BUTYLCARBAMOYL)-4-CHLORO-6-METHYLPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-N3-METHYL-1H-PYRAZOLE-3,5-DICARBOXAMIDE", "inchikey": "MPRJUUQYCGEKON-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24Cl2N6O3/c1-4-5-8-28-21(32)15-11-14(24)10-13(2)19(15)29-23(34)18-12-17(22(33)26-3)30-31(18)20-16(25)7-6-9-27-20/h6-7,9-12H,4-5,8H2,1-3H3,(H,26,33)(H,28,32)(H,29,34)", "smiles": "CCCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(nn2c3ncccc3Cl)C(=O)NC"}, {"compound_id": 3257171, "pref_name": "GINKGOLIC ACID C13:0", "inchikey": "VEPUCZUJLKAVNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)", "smiles": "CCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1"}, {"compound_id": 3199896, "pref_name": "OXAZOLAM", "inchikey": "VCCZBYPHZRWKFY-XIKOKIGWSA-N", "inchi": "InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18+/m1/s1", "smiles": "C[C@@H]1CN2CC(=O)Nc3c(cc(Cl)cc3)[C@@]2(O1)c1ccccc1"}, {"compound_id": 3457384, "pref_name": "(S)-2-(1-HYDROXY-3-METHYLBUT-2-YLAMINO)-6-[4-(2-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "HGRMYMRCAGWXEQ-SFHVURJKSA-N", "inchi": "InChI=1S/C23H28N8O/c1-14(2)12-18(32)28-23-29-21(19-22(30-23)31(13-26-19)15(3)4)27-17-8-6-16(7-9-17)20-24-10-5-11-25-20/h5-11,13-15,18,32H,12H2,1-4H3,(H2,27,28,29,30)/t18-/m0/s1", "smiles": "CC(C)C[C@H](O)Nc1nc(Nc2ccc(cc2)c3ncccn3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3247183, "pref_name": "TEVERELIX", "inchikey": "NOENHWMKHNSHGX-FAZSUBJTSA-N", "inchi": "InChI=1S/C74H100ClN15O14/c1-43(2)35-57(66(96)84-56(19-10-11-32-79-44(3)4)73(103)90-34-14-20-63(90)72(102)81-45(5)64(76)94)85-65(95)55(18-9-12-33-80-74(77)104)83-68(98)59(38-48-24-29-54(93)30-25-48)88-71(101)62(42-91)89-70(100)61(40-50-15-13-31-78-41-50)87-69(99)60(37-47-22-27-53(75)28-23-47)86-67(97)58(82-46(6)92)39-49-21-26-51-16-7-8-17-52(51)36-49/h7-8,13,15-17,21-31,36,41,43-45,55-63,79,91,93H,9-12,14,18-20,32-35,37-40,42H2,1-6H3,(H2,76,94)(H,81,102)(H,82,92)(H,83,98)(H,84,96)(H,85,95)(H,86,97)(H,87,99)(H,88,101)(H,89,100)(H3,77,80,104)/t45?,55-,56+,57+,58-,59+,60+,61-,62+,63-/m1/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H](Cc4ccc5ccccc5c4)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N6CCC[C@@H]6C(=O)NC(C)C(N)=O"}, {"compound_id": 3196518, "pref_name": "2-(3-BROMOPROPYL)-2-METHYL-1,3-DIOXOLANE", "inchikey": "VMAKIQSICJHVNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13BrO2/c1-7(3-2-4-8)9-5-6-10-7/h2-6H2,1H3", "smiles": "CC1(CCCBr)OCCO1"}, {"compound_id": 3446442, "pref_name": "4-(7-(4-(PIPERAZIN-1-YL)PHENYL)-1,8-NAPHTHYRIDIN-2-YL)ANILINE", "inchikey": "QTDHGDFQJGISLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N5/c25-20-7-1-17(2-8-20)22-11-5-19-6-12-23(28-24(19)27-22)18-3-9-21(10-4-18)29-15-13-26-14-16-29/h1-12,26H,13-16,25H2", "smiles": "Nc1ccc(cc1)c2ccc3ccc(nc3n2)c4ccc(cc4)N5CCNCC5"}, {"compound_id": 3237804, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2-[2-[[3-METHYL-4-[[6-(METHYLSULFONYL)-2-BENZOTHIAZOLYL]AZO]PHENYL]AMINO]ETHYL]-", "inchikey": "GBVCFNGCJAGIKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N5O4S2/c1-15-13-16(26-11-12-30-23(31)18-5-3-4-6-19(18)24(30)32)7-9-20(15)28-29-25-27-21-10-8-17(36(2,33)34)14-22(21)35-25/h3-10,13-14,26H,11-12H2,1-2H3/b29-28+", "smiles": "Cc1cc(NCCN2C(=O)c3c(cccc3)C2=O)ccc1N=Nc1nc2ccc(cc2s1)S(=O)(=O)C"}, {"compound_id": 3213305, "pref_name": "N-ISOPROPYLACRYLAMIDE", "inchikey": "QNILTEGFHQSKFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO/c1-4-6(8)7-5(2)3/h4-5H,1H2,2-3H3,(H,7,8)", "smiles": "CC(C)NC(=O)C=C"}, {"compound_id": 3203915, "pref_name": "3-(TETRATETRACONTENYL)SUCCINIC ANHYDRIDE", "inchikey": "LAWIYPAPVJXCEF-UHFFFAOYSA-N", "inchi": "InChI=1/C48H90O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-45-47(49)51-48(46)50/h43-44,46H,2-42,45H2,1H3", "smiles": "O=C1OC(=O)C(C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C1"}, {"compound_id": 3210614, "pref_name": "BIOTIN HYDRAZIDE", "inchikey": "KOZWHQPRAOJMBN-ZKWXMUAHSA-N", "inchi": "InChI=1S/C10H18N4O2S/c11-14-8(15)4-2-1-3-7-9-6(5-17-7)12-10(16)13-9/h6-7,9H,1-5,11H2,(H,14,15)(H2,12,13,16)/t6-,7-,9-/m0/s1", "smiles": "NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12"}, {"compound_id": 3261977, "pref_name": "HENICOSYL ACRYLATE", "inchikey": "OYHXRBXEKFHLIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24(25)4-2/h4H,2-3,5-23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3249260, "pref_name": "(1-METHYLHEXANE-1,3,5-TRIYL)TRISBENZENE", "inchikey": "UGXZATJBUAYFHA-UHFFFAOYSA-N", "inchi": "InChI=1/C25H28/c1-20(22-12-6-3-7-13-22)18-25(24-16-10-5-11-17-24)19-21(2)23-14-8-4-9-15-23/h3-17,20-21,25H,18-19H2,1-2H3", "smiles": "C=1C=CC(=CC1)C(C)CC(C=2C=CC=CC2)CC(C=3C=CC=CC3)C"}, {"compound_id": 3245491, "pref_name": "MIRISTALKONIUM CHLORIDE", "inchikey": "OCBHHZMJRVXXQK-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1"}, {"compound_id": 3203790, "pref_name": "1,3,7,9-TETRACHLORODIBENZOFURAN", "inchikey": "IEMJMCVYAORWJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-7(15)11-9(3-5)17-10-4-6(14)2-8(16)12(10)11/h1-4H", "smiles": "ClC1=CC(Cl)=C2C(OC3=CC(Cl)=CC(Cl)=C23)=C1"}, {"compound_id": 3229416, "pref_name": "4-METHYLCYCLOHEXANEMETHANOL", "inchikey": "OSINZLLLLCUKJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-7-2-4-8(6-9)5-3-7/h7-9H,2-6H2,1H3/t7-,8-", "smiles": "OCC1CCC(C)CC1"}, {"compound_id": 3451735, "pref_name": "METHYL 4-(4-FLUOROPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "QHQBVJDIUOFKOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13FN2O3/c1-7-10(12(17)19-2)11(16-13(18)15-7)8-3-5-9(14)6-4-8/h3-6,11H,1-2H3,(H2,15,16,18)", "smiles": "COC(=O)C1=C(C)NC(=O)NC1c2ccc(F)cc2"}, {"compound_id": 3228168, "pref_name": "2-CHLOROETHYLAMMONIUM CHLORIDE", "inchikey": "ONRREFWJTRBDRA-UHFFFAOYSA-N", "inchi": "InChI=1/C2H6ClN.ClH/c3-1-2-4;/h1-2,4H2;1H", "smiles": "[Cl-].ClCC[NH3+]"}, {"compound_id": 3235023, "pref_name": "2,4-DICHLOROPYRIMIDINE", "inchikey": "BTTNYQZNBZNDOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Cl2N2/c5-3-1-2-7-4(6)8-3/h1-2H", "smiles": "Clc1nc(Cl)ncc1"}, {"compound_id": 3230427, "pref_name": "11\u00df,16A,17,21-TETRAHYDROXYPREGN-4-ENE-3,20-DIONE", "inchikey": "SQPRYYSTJMNHSK-ILNISADRSA-N", "inchi": "InChI=1/C21H30O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h7,13-16,18,22,24-25,27H,3-6,8-10H2,1-2H3", "smiles": "O=C1C=C2CCC3C4CC(O)C(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1"}, {"compound_id": 3222944, "pref_name": "1-BUTANOL, 3-METHOXY-3-METHYL-, ACETATE", "inchikey": "RYNQKSJRFHJZTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-7(9)11-6-5-8(2,3)10-4/h5-6H2,1-4H3", "smiles": "COC(C)(C)CCOC(C)=O"}, {"compound_id": 3244272, "pref_name": "1-(TRIFLUOROMETHYL)VINYL ACETATE", "inchikey": "VOKGSDIHTCTXDS-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5F3O2/c1-3(5(6,7)8)10-4(2)9/h1H2,2H3", "smiles": "O=C(OC(=C)C(F)(F)F)C"}, {"compound_id": 3438315, "pref_name": "3-ACETYL-2-(5-BROMOTHIOPHEN-2-YL)-5-(4-FLUOROPHENYL)-2,3-DIHYDRO-1,3,4-OXADIAZOLE", "inchikey": "QVHRSUOZBXKWGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrFN2O2S/c1-8(19)18-14(11-6-7-12(15)21-11)20-13(17-18)9-2-4-10(16)5-3-9/h2-7,14H,1H3", "smiles": "CC(=O)N1N=C(OC1c2ccc(Br)s2)c3ccc(F)cc3"}, {"compound_id": 3430104, "pref_name": "5-HEXYL-2-(4-((4-METHYLPIPERAZIN-1-YL)METHYL)PHENOXY)PHENOL", "inchikey": "JVAKUPKILKEIQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34N2O2/c1-3-4-5-6-7-20-10-13-24(23(27)18-20)28-22-11-8-21(9-12-22)19-26-16-14-25(2)15-17-26/h8-13,18,27H,3-7,14-17,19H2,1-2H3", "smiles": "CCCCCCc1ccc(Oc2ccc(CN3CCN(C)CC3)cc2)c(O)c1"}, {"compound_id": 3458970, "pref_name": "1'-[1'-METHOXY-6H, 7H-INDOLO[2,3-C]ISOQUINOLIN-5-ONE-6-YL]FORMYL-3',5'-DIMETHYLPYRAZOLE", "inchikey": "XTKUCWBHHXNLFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N4O3/c1-12-10-13(2)26(24-12)22(28)25-20-19(15-6-4-5-7-16(15)21(25)27)17-11-14(29-3)8-9-18(17)23-20/h4-11,23H,1-3H3", "smiles": "COc1ccc2[nH]c3N(C(=O)n4nc(C)cc4C)C(=O)c5ccccc5c3c2c1"}, {"compound_id": 3430764, "pref_name": "2-(2-CHLOROPHENYL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "OILIYWFQRJOPAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,(H,15,16)", "smiles": "Clc1ccccc1c2nc3ccccc3[nH]2"}, {"compound_id": 3218740, "pref_name": "CIS-3,4-DICHLOROCYCLOBUTENE", "inchikey": "MNOAQNJDZROAPA-ZXZARUISSA-N", "inchi": "InChI=1/C4H4Cl2/c5-3-1-2-4(3)6/h1-4H", "smiles": "ClC1C=CC1Cl"}, {"compound_id": 3207550, "pref_name": "DIISODECYL PHENYL PHOSPHATE", "inchikey": "JTNKWPDPEXRFOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H47O4P/c1-24(2)18-12-7-5-9-16-22-28-31(27,30-26-20-14-11-15-21-26)29-23-17-10-6-8-13-19-25(3)4/h11,14-15,20-21,24-25H,5-10,12-13,16-19,22-23H2,1-4H3", "smiles": "CC(C)CCCCCCCOP(=O)(OCCCCCCCC(C)C)Oc1ccccc1"}, {"compound_id": 2128313, "pref_name": "SUVN-D4010", "inchikey": "DWTFBJGTRBMHPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N5O2/c1-15(2)26-18-8-5-4-7-17(18)19(24-26)21-23-22-20(28-21)16-9-12-25(13-10-16)11-6-14-27-3/h4-5,7-8,15-16H,6,9-14H2,1-3H3", "smiles": "COCCCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1"}, {"compound_id": 3245621, "pref_name": "C9-ALKYL SULFATE B", "inchikey": "LICTUMJMBMBMQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)", "smiles": "CC(C)CCCC(C)COS(=O)(=O)O"}, {"compound_id": 3239180, "pref_name": "POTASSIUM (R)-N-(3-METHOXY-1-METHYL-3-OXOPROP-1-ENYL)-2-PHENYLGLYCINATE", "inchikey": "KGHCFQMKTZRQMG-ZROIWOOFSA-N", "inchi": "InChI=1S/C13H15NO4/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10/h3-7,12H,8H2,1-2H3,(H,16,17)/b14-9-", "smiles": "[K+].COC(=O)/C=C(/C)NC(C([O-])=O)c1ccccc1;[K+].COC(=O)C=C(/C)NC(C([O-])=O)c1ccccc1"}, {"compound_id": 3457955, "pref_name": "5-[3-(4-METHYLPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]-2H-TETRAZOLE", "inchikey": "QYNWKKGCIXMFQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N6/c1-12-7-9-13(10-8-12)16-15(17-18-21-22-19-17)11-23(20-16)14-5-3-2-4-6-14/h2-11H,1H3,(H,18,19,21,22)", "smiles": "Cc1ccc(cc1)c2nn(cc2c3nn[nH]n3)c4ccccc4"}, {"compound_id": 3219581, "pref_name": "2,6-DICHLORODIBENZOFURAN", "inchikey": "XVLCNKFGFHUQNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O/c13-7-4-5-11-9(6-7)8-2-1-3-10(14)12(8)15-11/h1-6H", "smiles": "ClC1=CC=C2OC3=C(Cl)C=CC=C3C2=C1;Clc1ccc2oc3c(Cl)cccc3c2c1"}, {"compound_id": 3197617, "pref_name": "N-(2,4,6-TRIBROMOPHENYL)FORMAMIDE", "inchikey": "CNORRCOAHWUWLT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4Br3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-3H,(H,11,12)", "smiles": "O=CNC=1C(Br)=CC(Br)=CC1Br"}, {"compound_id": 3241935, "pref_name": "2,2',4,4',6,6'-HEXANITRO[1,1'-BIPHENYL]-3,3'-DIAMINE", "inchikey": "QTYYIZYAWHBAHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H6N8O12/c13-9-5(17(25)26)1-3(15(21)22)7(11(9)19(29)30)8-4(16(23)24)2-6(18(27)28)10(14)12(8)20(31)32/h1-2H,13-14H2", "smiles": "O=[N+]([O-])C=1C=C(C(C=2C(=CC(=C(N)C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])=C(C1N)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 2127522, "pref_name": "NERIDRONIC ACID", "inchikey": "PUUSSSIBPPTKTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)", "smiles": "NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O"}, {"compound_id": 3222787, "pref_name": "4-PYRIDYLMETHANOL N-OXIDE", "inchikey": "ZJGXPKKVSNSGRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c8-5-6-1-3-7(9)4-2-6/h1-4,8H,5H2", "smiles": "OCc1cc[n+]([O-])cc1"}, {"compound_id": 3445924, "pref_name": "1-(4-BROMOBENZYL)-3-(4-(PYRIMIDIN-2-YL)PIPERAZINE-1-CARBONYL)PYRIDINIUM BROMIDE", "inchikey": "HOXNCOPGDXNHSI-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H21BrN5O.BrH/c22-19-6-4-17(5-7-19)15-25-10-1-3-18(16-25)20(28)26-11-13-27(14-12-26)21-23-8-2-9-24-21;/h1-10,16H,11-15H2;1H/q+1;/p-1", "smiles": "[Br-].Brc1ccc(C[n+]2cccc(c2)C(=O)N3CCN(CC3)c4ncccn4)cc1"}, {"compound_id": 3208481, "pref_name": "9-DECENE-1,2-DIOL", "inchikey": "JZRZUZGKZKFMJO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-10(12)9-11/h2,10-12H,1,3-9H2", "smiles": "OCC(O)CCCCCCC=C"}, {"compound_id": 3208457, "pref_name": "CURARINE", "inchikey": "PXXYOLIWFSWZNP-KYJUHHDHSA-P", "inchi": "InChI=1S/C38H42N2O6/c1-39(2)15-13-25-20-33(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(44-6)37(38)42)14-16-40(3,4)30(36)18-24-9-12-31(41)32(19-24)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30-/m0/s1", "smiles": "COc1cc2CC[N+](C)(C)[C@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)[N+](C)(C)CCc6cc5OC)c4"}, {"compound_id": 3220077, "pref_name": "N-[4-[[(AMINOIMINOMETHYL)AMINO]SULPHONYL]PHENYL]ACETAMIDE", "inchikey": "BDTLWPHLHNDHRC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N4O3S/c1-6(14)12-7-2-4-8(5-3-7)17(15,16)13-9(10)11/h2-5H,1H3,(H,12,14)(H4,10,11,13)", "smiles": "O=C(NC1=CC=C(C=C1)S(=O)(=O)NC(=N)N)C"}, {"compound_id": 3259563, "pref_name": "THIOACETAMIDE", "inchikey": "YUKQRDCYNOVPGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)", "smiles": "CC(N)=S"}, {"compound_id": 3197172, "pref_name": "1-(2,7-DIMETHYLPYRAZOLO[1,5-A]PYRIMIDIN-6-YL)ETHAN-1-ONE", "inchikey": "MYWBEGOUWKJCEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O/c1-6-4-10-11-5-9(8(3)14)7(2)13(10)12-6/h4-5H,1-3H3", "smiles": "CC1=NN2C(=C(C=NC2=C1)C(=O)C)C"}, {"compound_id": 3234451, "pref_name": "PYRAZOLE, 4-BROMO-3,5-DIMETHYL-", "inchikey": "RISOHYOEPYWKOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)", "smiles": "Cc1c(Br)c(C)n[nH]1"}, {"compound_id": 3430224, "pref_name": "2-(2-(4-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-(TRIFLUOROMETHOXY)PHENYL)ACETAMIDE", "inchikey": "COKNCJVVZMHKFW-BWAHOGKJSA-N", "inchi": "InChI=1S/C19H15F4N3O2S/c1-26-15(11-29-18(26)25-14-4-2-12(20)3-5-14)10-17(27)24-13-6-8-16(9-7-13)28-19(21,22)23/h2-9,11H,10H2,1H3,(H,24,27)/b25-18-", "smiles": "CN1C(=CS/C/1=N\\c2ccc(F)cc2)CC(=O)Nc3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3259007, "pref_name": "3-(4-METHYL-3-CYCLOHEXEN-1-YL)BUT-3-ENYL 2-METHYLBUTYRATE", "inchikey": "BJWDLKYOQKQDLM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O2/c1-5-13(3)16(17)18-11-10-14(4)15-8-6-12(2)7-9-15/h6,13,15H,4-5,7-11H2,1-3H3", "smiles": "O=C(OCCC(=C)C1CC=C(C)CC1)C(C)CC"}, {"compound_id": 3229084, "pref_name": "GLYCINE, N-[2-[BIS(CARBOXYMETHYL)AMINO]ETHYL]-N-(2-HYDROXYETHYL)-, SODIUM SALT (1:3)", "inchikey": "WHNXAQZPEBNFBC-UHFFFAOYSA-K", "inchi": "InChI=1S/C10H18N2O7.3Na/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;;;/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].OCCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O"}, {"compound_id": 3255649, "pref_name": "METHYL 4-FORMYLBENZOATE", "inchikey": "FEIOASZZURHTHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3", "smiles": "COC(=O)c1ccc(C=O)cc1"}, {"compound_id": 3216980, "pref_name": "[R(R*,R*)]-2-(BENZYLIDENEAMINO)-1-(4-NITROPHENYL)PROPANE-1,3-DIOL", "inchikey": "AIPCTGYIYJYHIJ-HZPDHXFCSA-N", "inchi": "InChI=1S/C16H16N2O4/c19-11-15(17-10-12-4-2-1-3-5-12)16(20)13-6-8-14(9-7-13)18(21)22/h1-10,15-16,19-20H,11H2/t15-,16-/m1/s1", "smiles": "OC[C@@H](N=Cc1ccccc1)[C@H](O)c2ccc(cc2)[N+]([O-])=O"}, {"compound_id": 3448382, "pref_name": "4-(DIMETHYLAMINO)BUTANE-1,3-DIYL BIS(METHYLCARBAMODITHIOATE)", "inchikey": "JGYGBYLMKYRYAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N3S4/c1-11-9(14)16-6-5-8(7-13(3)4)17-10(15)12-2/h8H,5-7H2,1-4H3,(H,11,14)(H,12,15)", "smiles": "CNC(=S)SCCC(CN(C)C)SC(=S)NC"}, {"compound_id": 3193623, "pref_name": "N,N-DIMETHYL-2-FURFURYLAMINE", "inchikey": "VFIAOIVGTFADLM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NO/c1-8(2)6-7-4-3-5-9-7/h3-5H,6H2,1-2H3", "smiles": "O1C=CC=C1CN(C)C"}, {"compound_id": 3193253, "pref_name": "2-HYDROXYETHYL (3,4-DIMETHYLPHENOXY)ACETATE", "inchikey": "FMTPLFOLRWJUOC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O4/c1-9-3-4-11(7-10(9)2)16-8-12(14)15-6-5-13/h3-4,7,13H,5-6,8H2,1-2H3", "smiles": "O=C(OCCO)COC1=CC=C(C(=C1)C)C"}, {"compound_id": 3234605, "pref_name": "17\u00df-HYDROXY-5A-ANDROSTAN-3-ONE PROPIONATE", "inchikey": "XTAARPJDFFXHGH-GRPBBMKTSA-N", "inchi": "InChI=1/C22H34O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h14,16-19H,4-13H2,1-3H3", "smiles": "O=C(OC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C)CC"}, {"compound_id": 3234541, "pref_name": "6,13-DICHLORO-3,10-BIS((4-((4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO)SULPHOPHENYL)AMINO)TRIPHENODIOXAZINE-4,11-DISULPHONIC ACID", "inchikey": "QCKRQIKZNLKKBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H18Cl6N12O14S4/c37-22-24-29(68-27-16(47-24)5-6-17(30(27)72(64,65)66)46-15-4-2-12(9-20(15)70(58,59)60)45-36-53-33(41)50-34(42)54-36)23(38)25-28(22)67-26-18(48-25)7-13(10-21(26)71(61,62)63)43-14-3-1-11(8-19(14)69(55,56)57)44-35-51-31(39)49-32(40)52-35/h1-10,43,46H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,44,49,51,52)(H,45,50,53,54)", "smiles": "OS(=O)(=O)C1=CC(NC2=C(C=C(NC3=NC(Cl)=NC(Cl)=N3)C=C2)S(O)(=O)=O)=CC2=C1OC1=C(Cl)C3=NC4=C(OC3=C(Cl)C1=N2)C(=C(NC1=C(C=C(NC2=NC(Cl)=NC(Cl)=N2)C=C1)S(O)(=O)=O)C=C4)S(O)(=O)=O"}, {"compound_id": 3428541, "pref_name": "7-ETHYL-4,4-DIOXO-5-PHENETHYL-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "YMGFOGQNMSRLLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O3S2/c1-2-16-13-10-21-11-14(13)22(19,20)17(15(16)18)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3", "smiles": "CCN1C(=O)N(CCc2ccccc2)S(=O)(=O)c3cscc13"}, {"compound_id": 3220114, "pref_name": "BENZOIC ACID, 2-HYDROXY-, OCTADECYL ESTER (9CI)", "inchikey": "OZAVCEALUDNEKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-25(27)23-20-17-18-21-24(23)26/h17-18,20-21,26H,2-16,19,22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)c1c(O)cccc1"}, {"compound_id": 3210717, "pref_name": "3-METHYL-4-(2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)-3-BUTEN-2-ONE", "inchikey": "YQUFLLFXOARBNW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9,13H,1,6-8H2,2-5H3", "smiles": "O=C(C(=CC1C(=C)CCCC1(C)C)C)C"}, {"compound_id": 2319531, "pref_name": "TRIFLUPERIDOL", "inchikey": "GPMXUUPHFNMNDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2", "smiles": "O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1"}, {"compound_id": 3212614, "pref_name": "MEFLUIDIDE", "inchikey": "OKIBNKKYNPBDRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5,16H,1-3H3,(H,15,17)", "smiles": "CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C"}, {"compound_id": 3195287, "pref_name": "BENZENEPROPANOIC ACID, 3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXY-, 2-[3-[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]-1-OXOPROPYL]HYDRAZIDE", "inchikey": "HCILJBJJZALOAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H52N2O4/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)13-15-27(37)35-36-28(38)16-14-22-19-25(33(7,8)9)30(40)26(20-22)34(10,11)12/h17-20,39-40H,13-16H2,1-12H3,(H,35,37)(H,36,38)", "smiles": "CC(C)(C)c1cc(CCC(=O)NNC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C"}, {"compound_id": 3439902, "pref_name": "(2E)-3-(4-PIPERIDIN-1-YLPHENYL)-1-THIOPHEN-3-YLPROP-2-EN-1-ONE", "inchikey": "MQHQTPDIBXEVSE-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H19NOS/c20-18(16-10-13-21-14-16)9-6-15-4-7-17(8-5-15)19-11-2-1-3-12-19/h4-10,13-14H,1-3,11-12H2/b9-6+", "smiles": "O=C(\\C=C\\c1ccc(cc1)N2CCCCC2)c3ccsc3"}, {"compound_id": 3215171, "pref_name": "2-NAPHTHYLMYRISTATE", "inchikey": "SKRXBZIJSNMVFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(25)26-23-19-18-21-15-13-14-16-22(21)20-23/h13-16,18-20H,2-12,17H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)Oc1ccc2ccccc2c1"}, {"compound_id": 3224928, "pref_name": "4-AMINO-5-HYDROXY-3-[[4-[5-[(4-HYDROXYPHENYL)AZO]-1H-BENZIMIDAZOL-2-YL]PHENYL]AZO]-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "YWFVUINYAWNXHH-UHFFFAOYSA-N", "inchi": "InChI=1/C35H25N9O8S2/c36-31-30-20(17-29(54(50,51)52)33(34(30)46)44-40-21-4-2-1-3-5-21)16-28(53(47,48)49)32(31)43-41-22-8-6-19(7-9-22)35-37-26-15-12-24(18-27(26)38-35)42-39-23-10-13-25(45)14-11-23/h1-18,45-46H,36H2,(H,37,38)(H,47,48,49)(H,50,51,52)", "smiles": "OS(=O)(=O)c7cc2cc(c(N=Nc1ccccc1)c(O)c2c(N)c7N=Nc3ccc(cc3)c4nc5ccc(cc5n4)N=Nc6ccc(O)cc6)S(O)(=O)=O"}, {"compound_id": 3205446, "pref_name": "CARBOXY TERBINAFINE", "inchikey": "DSPCPJFHUUUMEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)", "smiles": "CN(CC=CC#CC(C)(C)C(O)=O)Cc1cccc2ccccc12"}, {"compound_id": 3455366, "pref_name": "2,6-DIFLUORO-N-(2-FLUORO-4-(1,1,2,2-TETRAFLUOROETHYLTHIO)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "SDSFABVXJWUJDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9F7N2O2S/c17-8-2-1-3-9(18)12(8)13(26)25-15(27)24-11-5-4-7(6-10(11)19)28-16(22,23)14(20)21/h1-6,14H,(H2,24,25,26,27)", "smiles": "FC(F)C(F)(F)Sc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1"}, {"compound_id": 3447651, "pref_name": "CLERODENDRIN H", "inchikey": "DENBIHXBJSFZFT-LZQCDDMUSA-N", "inchi": "InChI=1S/C33H46O14/c1-16-11-26(44-20(5)36)32(14-41-18(3)34)24(30(16,7)25-12-22-9-10-40-28(22)45-25)13-23(38)27(33(32)15-42-33)46-29(39)31(8,47-21(6)37)17(2)43-19(4)35/h9-10,16-17,22-28,38H,11-15H2,1-8H3/t16-,17-,22-,23-,24-,25+,26+,27+,28+,30+,31-,32+,33-/m1/s1", "smiles": "C[C@@H](OC(=O)C)[C@@](C)(OC(=O)C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@](C)([C@H](C)C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]13CO3)[C@@H]4C[C@H]5C=CO[C@H]5O4"}, {"compound_id": 3249685, "pref_name": "BENZYL HEXADECYL DIMETHYL AMMONIUM", "inchikey": "QDYLMAYUEZBUFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1"}, {"compound_id": 3233315, "pref_name": "2,2'-METHYLENEBIS(ETHYL-6-TERT-BUTYLPHENOL)", "inchikey": "GPNYZBKIGXGYNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3", "smiles": "CCc1cc(Cc2cc(CC)cc(c2O)C(C)(C)C)c(O)c(c1)C(C)(C)C"}, {"compound_id": 3439172, "pref_name": "N-[2-(3-NITRO-PHENYL)-5-BENZYLIDENE-4-OXO-THIAZOLIDIN-3-YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "QIYIQNAOJZJLRK-ITYLOYPMSA-N", "inchi": "InChI=1S/C29H21N3O4S/c33-27(23-16-14-22(15-17-23)21-10-5-2-6-11-21)30-31-28(34)26(18-20-8-3-1-4-9-20)37-29(31)24-12-7-13-25(19-24)32(35)36/h1-19,29H,(H,30,33)/b26-18-", "smiles": "[O-][N+](=O)c1cccc(c1)C2S\\C(=C/c3ccccc3)\\C(=O)N2NC(=O)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3206364, "pref_name": "DOXYCYCLINE (ANHYDROUS)", "inchikey": "UEVKMCOZLJYVNG-NMMSOKQRSA-N", "inchi": "InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,31-32H,23H2,1-3H3/b21-13-/t7-,10+,14+,15-,17-,22-/m0/s1", "smiles": "C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(=C(/N)O)C(=O)[C@@]3(O)C(=O)C2=C(O)c2c(O)cccc12"}, {"compound_id": 3234425, "pref_name": "ETHYL 2-MERCAPTOPROPIONATE", "inchikey": "LXXNWCFBZHKFPT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3", "smiles": "O=C(OCC)C(S)C"}, {"compound_id": 3441995, "pref_name": "(E)-3-CHLORO-N'-(((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYLENE)BENZOHYDRAZIDE", "inchikey": "LFBAUJFSIGBUOP-VPUUYJAHSA-N", "inchi": "InChI=1S/C21H19ClN2O4/c1-21-8-3-5-14(11-23-24-19(25)13-4-2-6-16(22)10-13)17(21)20(26)28-18(21)15-7-9-27-12-15/h2,4,6-7,9-12,18H,3,5,8H2,1H3,(H,24,25)/b23-11+/t18-,21+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)\\C=N\\NC(=O)c4cccc(Cl)c4"}, {"compound_id": 3231974, "pref_name": "3-BENZYL-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXANE-2,4-DIONE", "inchikey": "YWZCNFAKNHKAHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO2/c1-14(2)10-11(14)13(17)15(12(10)16)8-9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3", "smiles": "CC1(C)C2C1C(=O)N(Cc1ccccc1)C2=O"}, {"compound_id": 3195570, "pref_name": "BENZENESULFONAMIDE, N-(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-PHENOXY-1-ANTHRACENYL)-4-METHYL-", "inchikey": "VOOHPYUBEFOAEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20N2O5S/c1-16-11-13-18(14-12-16)35(32,33)29-21-15-22(34-17-7-3-2-4-8-17)25(28)24-23(21)26(30)19-9-5-6-10-20(19)27(24)31/h2-15,29H,28H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1cc(Oc2ccccc2)c(N)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3241084, "pref_name": "ACETOVANILLONE", "inchikey": "DFYRUELUNQRZTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3", "smiles": "COc1cc(ccc1O)C(C)=O"}, {"compound_id": 3435284, "pref_name": "3-((4-CHLOROPHENYL)DISULFANYL)-5-P-TOLYL-1H-1,2,4-TRIAZOLE", "inchikey": "GXIAZTKSGUFTKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3S2/c1-10-2-4-11(5-3-10)14-17-15(19-18-14)21-20-13-8-6-12(16)7-9-13/h2-9H,1H3,(H,17,18,19)", "smiles": "Cc1ccc(cc1)c2nc(SSc3ccc(Cl)cc3)n[nH]2"}, {"compound_id": 3260420, "pref_name": "BENZENESULFONIC ACID, 4-[[4-[2-(4-HYDROXY-2-METHYLPHENYL)DIAZENYL]PHENYL]AMINO]-3-NITRO-", "inchikey": "LMWVIMOPAMZMLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O6S/c1-12-10-15(24)6-8-17(12)22-21-14-4-2-13(3-5-14)20-18-9-7-16(30(27,28)29)11-19(18)23(25)26/h2-11,20-21H,1H3,(H,27,28,29)/b22-17+", "smiles": "CC1=CC(=O)C=C/C/1=NNc1ccc(Nc2c(cc(cc2)S(=O)(=O)O)[N+](=O)[O-])cc1"}, {"compound_id": 3202209, "pref_name": "BENZENESULFONYL CHLORIDE, 2-(ACETYLAMINO)-3,5-DIMETHOXY-", "inchikey": "VJDVPZBKSXMSHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO5S/c1-6(13)12-10-8(17-3)4-7(16-2)5-9(10)18(11,14)15/h4-5H,1-3H3,(H,12,13)", "smiles": "COc1cc(c(NC(=O)C)c(OC)c1)S(=O)(=O)Cl"}, {"compound_id": 3211171, "pref_name": "QUINO[2,3-B]ACRIDINE-6,7,13,14(5H,12H)-TETRONE", "inchikey": "KSLLMGLKCVSKFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10N2O4/c23-17-9-5-1-3-7-11(9)21-15-13(17)19(25)16-14(20(15)26)18(24)10-6-2-4-8-12(10)22-16/h1-8H,(H,21,23)(H,22,24)", "smiles": "O=C1c2[nH]c3ccccc3c(=O)c2C(=O)c2[nH]c3ccccc3c(=O)c12"}, {"compound_id": 3224235, "pref_name": "METHYL-DMA", "inchikey": "RSDBPMOXIPCTPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO2/c1-9(13-2)7-10-8-11(14-3)5-6-12(10)15-4/h5-6,8-9,13H,7H2,1-4H3", "smiles": "CC(CC1=C(C=CC(=C1)OC)OC)NC"}, {"compound_id": 3222239, "pref_name": "DODECYL (4-(1,3-DIOXOBUTYL)PHENOXY)ACETATE", "inchikey": "AKATWDMRLRLIRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H36O5/c1-3-4-5-6-7-8-9-10-11-12-17-28-24(27)19-29-22-15-13-21(14-16-22)23(26)18-20(2)25/h13-16H,3-12,17-19H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)COc1ccc(cc1)C(=O)CC(=O)C"}, {"compound_id": 3456953, "pref_name": "2-METHYLPROPYL 4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBOXYLATE", "inchikey": "IGJLTRONHYSXKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4S/c1-10(2)9-22-17(19)16-15(18-11(3)23-16)12-6-7-13(20-4)14(8-12)21-5/h6-8,10H,9H2,1-5H3", "smiles": "COc1ccc(cc1OC)c2nc(C)sc2C(=O)OCC(C)C"}, {"compound_id": 3198594, "pref_name": "2-(HEXADECANOYLOXY)PROPIONIC ACID, MONOESTER WITH GLYCEROL", "inchikey": "DCOCIAQCXDPXPG-UHFFFAOYSA-N", "inchi": "InChI=1/C22H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)28-19(2)22(26)27-18-20(24)17-23/h19-20,23-24H,3-18H2,1-2H3", "smiles": "O=C(OC(C(=O)OCC(O)CO)C)CCCCCCCCCCCCCCC"}, {"compound_id": 3458702, "pref_name": "2-(6-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROQUINAZOLIN-2-YLTHIO)-N-(4,5,6,7-TETRABROMO-1,3-DIOXOISOINDOLIN-2-YL)ACETAMIDE", "inchikey": "DCLICATVGVSSRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H14Br4N4O4S/c1-11-7-8-14-13(9-11)22(35)32(12-5-3-2-4-6-12)25(30-14)38-10-15(34)31-33-23(36)16-17(24(33)37)19(27)21(29)20(28)18(16)26/h2-9H,10H2,1H3,(H,31,34)", "smiles": "Cc1ccc2N=C(SCC(=O)NN3C(=O)c4c(Br)c(Br)c(Br)c(Br)c4C3=O)N(C(=O)c2c1)c5ccccc5"}, {"compound_id": 3209258, "pref_name": "2-[(5-AMINO-2-PYRIDYL)AMINO]ETHANOL DIHYDROCHLORIDE", "inchikey": "GPBKWRNFPIUFRW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11N3O.2ClH/c8-6-1-2-7(10-5-6)9-3-4-11;;/h1-2,5,11H,3-4,8H2,(H,9,10);2*1H", "smiles": "Cl.Cl.OCCNC1=NC=C(N)C=C1"}, {"compound_id": 3457215, "pref_name": "(S)-METHYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)-3-PHENYLPROPANOATE", "inchikey": "ABRMFCVNSNSCQS-IXDOJHRFSA-N", "inchi": "InChI=1S/C22H25NO3/c1-16(2)19-12-9-17(10-13-19)11-14-21(24)23-20(22(25)26-3)15-18-7-5-4-6-8-18/h4-14,16,20H,15H2,1-3H3,(H,23,24)/b14-11+/t20-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)\\C=C\\c2ccc(cc2)C(C)C"}, {"compound_id": 3258734, "pref_name": "ALPHA-CYPERONE", "inchikey": "KUFXJZXMWHNCEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3", "smiles": "CC1=C2CC(CCC2(CCC1=O)C)C(=C)C"}, {"compound_id": 3196149, "pref_name": "2-[(HYDROXYPHOSPHINYL)OXY]ETHYL METHACRYLATE", "inchikey": "BWDFGOBOSAFUSU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11O5P/c1-5(2)6(7)10-3-4-11-12(8)9/h12H,1,3-4H2,2H3,(H,8,9)", "smiles": "O=C(OCCOP(=O)O)C(=C)C"}, {"compound_id": 3228899, "pref_name": "2-METHYL-6-PHENYLPYRIDINE", "inchikey": "GREMYQDDZRJQEG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11N/c1-10-6-5-9-12(13-10)11-7-3-2-4-8-11/h2-9H,1H3", "smiles": "N=1C(=CC=CC1C)C=2C=CC=CC2"}, {"compound_id": 3247943, "pref_name": "TETRA-O-ACETYL-A-D-GALACTOPYRANOSYL BROMIDE", "inchikey": "CYAYKKUWALRRPA-HTOAHKCRSA-N", "inchi": "InChI=1/C14H19BrO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3", "smiles": "CC(=O)OC[C@H]1O[C@H](Br)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C"}, {"compound_id": 3211772, "pref_name": "METHYL 2,3-DIHYDRO-3-PHENYL-2-THIOXO-1H-IMIDAZOLE-4-CARBOXYLATE", "inchikey": "LBAHSLRQMFWHLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O2S/c1-15-10(14)9-7-12-11(16)13(9)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,16)", "smiles": "COC(=O)c1c[nH]c(=S)n1c1ccccc1"}, {"compound_id": 3226571, "pref_name": "2-METHYL-1,3-BENZODIOXOLE", "inchikey": "AYEXQFUNWFFKAP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8O2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-6H,1H3", "smiles": "O1C=2C=CC=CC2OC1C"}, {"compound_id": 3242335, "pref_name": "TERT-BUTYLTRICHLOROSILANE", "inchikey": "MOOUPSHQAMJMSL-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9Cl3Si/c1-4(2,3)8(5,6)7/h1-3H3", "smiles": "Cl[Si](Cl)(Cl)C(C)(C)C"}, {"compound_id": 3231973, "pref_name": "VENLAFAXINE MET 20 -510", "inchikey": "QDZWBSUSELQXJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H38N2O9/c1-27(2)14-17(15-7-9-16(34-3)10-8-15)25(11-5-4-6-12-25)36-24-21(32)19(30)20(31)22(35-24)23(33)26-13-18(28)29/h7-10,17,19-22,24,30-32H,4-6,11-14H2,1-3H3,(H,26,33)(H,28,29)", "smiles": "O(C3OC(C(NCC(O)=O)=O)C(O)C(O)C3O)C1(CCCCC1)C(CN(C)C)c2ccc(OC)cc2"}, {"compound_id": 3212461, "pref_name": "2-BUTYLTETRAHYDRO-4,6-DIMETHYL-2H-PYRAN-4-OL", "inchikey": "GLZDYSFULFXMRT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-4-5-6-10-8-11(3,12)7-9(2)13-10/h9-10,12H,4-8H2,1-3H3", "smiles": "OC1(C)CC(OC(CCCC)C1)C"}, {"compound_id": 3452406, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-(BIS(4-CHLOROPHENYL)METHYL)-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "IQDPQNZYVDAQDB-JPFNMMHYSA-N", "inchi": "InChI=1S/C32H36Cl2N2O2/c1-31-16-14-26-24(18-35-28-17-23(37)13-15-32(26,28)2)25(31)11-12-27(31)30(38)36-29(19-3-7-21(33)8-4-19)20-5-9-22(34)10-6-20/h3-10,17,24-27,29,35H,11-16,18H2,1-2H3,(H,36,38)/t24-,25-,26-,27+,31-,32+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)NC(c5ccc(Cl)cc5)c6ccc(Cl)cc6"}, {"compound_id": 3446869, "pref_name": "4-(2-CHLOROPHENYL)-3-PROPARGYLTHIO-4H-1,2,4-TRIAZOLE", "inchikey": "NVYBHQYUOQGSGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClN3S/c1-2-7-16-11-14-13-8-15(11)10-6-4-3-5-9(10)12/h1,3-6,8H,7H2", "smiles": "Clc1ccccc1n2cnnc2SCC#C"}, {"compound_id": 3196739, "pref_name": "2-(4-AMINOPHENYL)-6-METHYLBENZOTHIAZOLESULPHONIC ACID", "inchikey": "CIQWSXLSSTYHKB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N2O3S2/c1-9-2-7-12-13(8-9)20-14(16-12,21(17,18)19)10-3-5-11(15)6-4-10/h2-8,16H,15H2,1H3,(H,17,18,19)", "smiles": "Cc1ccc2NC(Sc2c1)(c3ccc(N)cc3)S(=O)(=O)O"}, {"compound_id": 2123969, "pref_name": "FENTANYL", "inchikey": "PJMPHNIQZUBGLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3", "smiles": "CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": 3430223, "pref_name": "7-(AMINOMETHYL)-6-(2-CHLOROPHENYL)-1-METHYL-1H-BENZO[D]IMIDAZOLE-5-CARBONITRILE", "inchikey": "YJLVMTVZVJSNHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3", "smiles": "Cn1cnc2cc(C#N)c(c(CN)c12)c3ccccc3Cl"}, {"compound_id": 3247472, "pref_name": "1-(2-CHLORO-ACETYL)-2-OXO-2,3-DIHYDRO-1H-INDOLE-6-CARBOXYLIC ACID METHYL ESTER", "inchikey": "XTJVECSKUSTBFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClNO4/c1-18-12(17)8-3-2-7-5-10(15)14(9(7)4-8)11(16)6-13/h2-4H,5-6H2,1H3", "smiles": "COC(=O)c1ccc2CC(=O)N(C(=O)CCl)c2c1"}, {"compound_id": 3235183, "pref_name": "TRIS[4-(TRIDECAFLUOROHEXYL)PHENYL]PHOSPHINE", "inchikey": "PJQMFFDXUGYQTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H12F39P/c37-19(38,22(43,44)25(49,50)28(55,56)31(61,62)34(67,68)69)13-1-7-16(8-2-13)76(17-9-3-14(4-10-17)20(39,40)23(45,46)26(51,52)29(57,58)32(63,64)35(70,71)72)18-11-5-15(6-12-18)21(41,42)24(47,48)27(53,54)30(59,60)33(65,66)36(73,74)75/h1-12H", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C1)P(C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3122952, "pref_name": "PIFLUFOLASTAT", "inchikey": "OLWVRJUNLXQDSP-RYUDHWBXSA-N", "inchi": "InChI=1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1", "smiles": "O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O"}, {"compound_id": 3228553, "pref_name": "MMBPU", "inchikey": "QPXHZBJIVOTXDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18BrN5O3/c1-12-9-14(7-8-17(12)29-20-23-10-13(21)11-24-20)25-19(28)26-18(27)15-5-3-4-6-16(15)22-2/h3-11,22H,1-2H3,(H2,25,26,27,28)", "smiles": "Cc1cc(ccc1Oc1ncc(cn1)Br)NC(=O)N=C(c1ccccc1NC)O"}, {"compound_id": 3232617, "pref_name": "2-[2-[(4-METHOXYPHENYL)AMINO]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM SULPHATE (2:1)", "inchikey": "HPFBDKLLUYVSIH-UHFFFAOYSA-N", "inchi": "InChI=1/2C20H22N2O.H2O4S/c2*1-20(2)17-7-5-6-8-18(17)22(3)19(20)13-14-21-15-9-11-16(23-4)12-10-15;1-5(2,3)4/h2*5-14H,1-4H3;(H2,1,2,3,4)", "smiles": "COc1ccc(NC=CC2=[N+](C)c3ccccc3C2(C)C)cc1.COc4ccc(NC=CC5=[N+](C)c6ccccc6C5(C)C)cc4.[O-]S(=O)(=O)[O-]"}, {"compound_id": 3256491, "pref_name": "7-AMINOCLONAZEPAM", "inchikey": "HEFRPWRJTGLSSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20)", "smiles": "c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)N)Cl"}, {"compound_id": 3225182, "pref_name": "DISTEARYL THIODIPROPIONATE", "inchikey": "PWWSSIYVTQUJQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3195684, "pref_name": "VERAPAMIL METABOLITE D617", "inchikey": "WLOBUUJURNEQCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3", "smiles": "CNCCCC(C#N)(C(C)C)c1ccc(OC)c(OC)c1"}, {"compound_id": 3216894, "pref_name": "ENDO-2-CHLOROBORNANE", "inchikey": "XXZAOMJCZBZKPV-QXFUBDJGSA-N", "inchi": "InChI=1/C10H17Cl/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3", "smiles": "ClC1CC2CCC1(C)C2(C)C"}, {"compound_id": 3233988, "pref_name": "ETHYL HEXANOATE", "inchikey": "SHZIWNPUGXLXDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3", "smiles": "CCCCCC(=O)OCC"}, {"compound_id": 3252064, "pref_name": "4,4'-DIMETHYL-10,10'-BIANTHRONE", "inchikey": "UJFXXOUKFUUQAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22O2/c1-17-9-7-15-23-25(17)27(19-11-3-5-13-21(19)29(23)31)28-20-12-4-6-14-22(20)30(32)24-16-8-10-18(2)26(24)28/h3-16,27-28H,1-2H3", "smiles": "Cc1cccc2C(=O)c3ccccc3C(C4c5ccccc5C(=O)c6cccc(C)c46)c12"}, {"compound_id": 3449303, "pref_name": "4-(2-CHLORO-4-FLUOROPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "ONYVARHAZIRLRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClF3NO/c16-10-6-8(17)4-5-9(10)13-7-21-15(20-13)14-11(18)2-1-3-12(14)19/h1-6,13H,7H2", "smiles": "Fc1ccc(C2COC(=N2)c3c(F)cccc3F)c(Cl)c1"}, {"compound_id": 3254810, "pref_name": "TRIS[(3-ETHYL-3-OXETANYL)METHYL] PHOSPHITE", "inchikey": "GILSVABNEXQUBY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H33O6P/c1-4-16(7-19-8-16)13-22-25(23-14-17(5-2)9-20-10-17)24-15-18(6-3)11-21-12-18/h4-15H2,1-3H3", "smiles": "O(P(OCC1(COC1)CC)OCC2(COC2)CC)CC3(COC3)CC"}, {"compound_id": 3203313, "pref_name": "2-ISOOCTYL-4,6-DINITROPHENOL", "inchikey": "VZPYZYHXSMGBJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O5/c1-10(2)6-4-3-5-7-11-8-12(15(18)19)9-13(14(11)17)16(20)21/h8-10,17H,3-7H2,1-2H3", "smiles": "CC(C)CCCCCc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3433003, "pref_name": "TYLOPHORINE 2-HYDROXY-5-SULFOBENZOIC ACID SALT", "inchikey": "ZWOPLGNPCUTOJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO4.C7H6O6S/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h9-12,14H,5-8,13H2,1-4H3;1-3,8H,(H,9,10)(H,11,12,13)", "smiles": "COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(=O)c6cc(ccc6O)S(=O)(=O)O"}, {"compound_id": 3242239, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 22 EO", "inchikey": "COPZZHPTPXXUMH-OUKQBFOZSA-N", "inchi": "InChI=1S/C62H125NO22/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-64-21-23-66-25-27-68-29-31-70-33-35-72-37-39-74-41-43-76-45-47-78-49-51-80-53-55-82-57-59-84-61-62-85-60-58-83-56-54-81-52-50-79-48-46-77-44-42-75-40-38-73-36-34-71-32-30-69-28-26-67-24-22-65-20-18-63/h12-13H,2-11,14-63H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3205003, "pref_name": "5-BROMO-1,2,3-TRIMETHOXYBENZENE", "inchikey": "XAOOZMATJDXDQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,1-3H3", "smiles": "COc1cc(Br)cc(OC)c1OC"}, {"compound_id": 3195533, "pref_name": "1,3-BENZENEDIAMINE, 2,4,6-TRINITRO-", "inchikey": "FZAZPMLWYUKRAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N5O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,7-8H2", "smiles": "Nc1c(c(N)c(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3217840, "pref_name": "2-NONYL-6-(1-PHENYLETHYL)-P-CRESOL", "inchikey": "HMPGNFHAOKAQFD-UHFFFAOYSA-N", "inchi": "InChI=1/C24H34O/c1-4-5-6-7-8-9-11-16-22-17-19(2)18-23(24(22)25)20(3)21-14-12-10-13-15-21/h10,12-15,17-18,20,25H,4-9,11,16H2,1-3H3", "smiles": "OC=1C(=CC(=CC1C(C=2C=CC=CC2)C)C)CCCCCCCCC"}, {"compound_id": 3431156, "pref_name": "1-(2,6-DICHLOROPHENYL)-1,3-DIHYDRO-INDOL-2-ONE ", "inchikey": "JCICIFOYVSPMHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2", "smiles": "Clc1cccc(Cl)c1N2C(=O)Cc3ccccc23"}, {"compound_id": 3244324, "pref_name": "N-(4-CHLORO-2-METHYLPHENYL)-4-[[5-[(DIMETHYLAMINO)SULPHONYL]-2-METHYLPHENYL]AZO]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "NSTSGPYVQXURPN-UHFFFAOYSA-N", "inchi": "InChI=1/C27H25ClN4O4S/c1-16-9-11-20(37(35,36)32(3)4)15-24(16)30-31-25-21-8-6-5-7-18(21)14-22(26(25)33)27(34)29-23-12-10-19(28)13-17(23)2/h5-15,33H,1-4H3,(H,29,34)", "smiles": "O=C(NC1=CC=C(Cl)C=C1C)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4C)S(=O)(=O)N(C)C)=C2O"}, {"compound_id": 3211831, "pref_name": "ACETAMIDE, N-METHYL-N-(2-METHYLPHENYL)-", "inchikey": "QKIDBCKIVIQWLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-8-6-4-5-7-10(8)11(3)9(2)12/h4-7H,1-3H3", "smiles": "CN(C(=O)C)c1c(C)cccc1"}, {"compound_id": 3454153, "pref_name": "N2-(5-FLUORO-2-METHYLPHENYL)-5,6-DIMETHYL-N3-PROPYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "REVJVAJXGQPYFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21FN4O2/c1-5-8-20-17(24)15-16(22-12(4)11(3)21-15)18(25)23-14-9-13(19)7-6-10(14)2/h6-7,9H,5,8H2,1-4H3,(H,20,24)(H,23,25)", "smiles": "CCCNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(F)ccc2C"}, {"compound_id": 2324442, "pref_name": "ROXADUSTAT", "inchikey": "YOZBGTLTNGAVFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)", "smiles": "Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12"}, {"compound_id": 3448654, "pref_name": "1-DIETHOXYTHIOPHOSPHORYL-4-[2,3,4,6-TETRA-O-ACETYL-BETA-D-GALACTOPYRANOSYL-(1->4)-2,3,6-TRI-O-ACETYL-BETA-D-GLUCOPYRANOSYL]THIOSEMICARBAZIDE", "inchikey": "WQXZPCNNBCLODF-KJRJSTJOSA-N", "inchi": "InChI=1S/C31H48N3O18PS2/c1-10-43-53(55,44-11-2)34-33-31(54)32-29-27(48-19(8)40)25(46-17(6)38)24(22(50-29)13-42-15(4)36)52-30-28(49-20(9)41)26(47-18(7)39)23(45-16(5)37)21(51-30)12-14(3)35/h21-30H,10-13H2,1-9H3,(H,34,55)(H2,32,33,54)/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1", "smiles": "CCOP(=S)(NNC(=S)N[C@@H]1O[C@H](COC(=O)C)[C@@H](O[C@@H]2O[C@H](CC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)OCC"}, {"compound_id": 3254979, "pref_name": "HYDRAMETHYLNON", "inchikey": "IQVNEKKDSLOHHK-FNCQTZNRSA-N", "inchi": "InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+", "smiles": "CC1(CNC(=NN=C(/C=C/C2=CC=C(C=C2)C(F)(F)F)/C=C/C3=CC=C(C=C3)C(F)(F)F)NC1)C"}, {"compound_id": 3458049, "pref_name": "(5S,8S,14S)-14-(2-AMINO-2-OXOETHYL)-5-(2-CARBOXYETHYL)-1-(9H-FLUOREN-9-YL)-8-(4-HYDROXYBENZYL)-11,11-DIMETHYL-3,6,9,12-TETRAOXO-2-OXA-4,7,10,13-TETRAAZAPENTADECAN-15-OIC ACID", "inchikey": "XLHAWQAGMMFFQO-AWCRTANDSA-N", "inchi": "InChI=1S/C37H41N5O11/c1-37(2,35(51)40-29(34(49)50)18-30(38)44)42-33(48)28(17-20-11-13-21(43)14-12-20)39-32(47)27(15-16-31(45)46)41-36(52)53-19-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26/h3-14,26-29,43H,15-19H2,1-2H3,(H2,38,44)(H,39,47)(H,40,51)(H,41,52)(H,42,48)(H,45,46)(H,49,50)/t27-,28-,29-/m0/s1", "smiles": "CC(C)(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2c3ccccc3c4ccccc24)C(=O)N[C@@H](CC(=O)N)C(=O)O"}, {"compound_id": 3428366, "pref_name": "4-{2-BUTYL-5-[1-METHYL-3-(2-METHYL-THIAZOL-4-YLMETHYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER", "inchikey": "FCRXELIIJYKGSF-UUYOSTAYSA-N", "inchi": "InChI=1S/C26H29N5O4S/c1-5-6-7-23-27-13-21(30(23)14-18-8-10-19(11-9-18)25(33)35-4)12-22-24(32)29(3)26(34)31(22)15-20-16-36-17(2)28-20/h8-13,16H,5-7,14-15H2,1-4H3/b22-12-", "smiles": "CCCCc1ncc(\\C=C\\2/N(Cc3csc(C)n3)C(=O)N(C)C2=O)n1Cc4ccc(cc4)C(=O)OC"}, {"compound_id": 3233470, "pref_name": "ACETAMIDE, N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-[(2-CYANOETHYL)(2-HYDROXYETHYL)AMINO]-4-METHOXYPHENYL]-", "inchikey": "MJEWVKATPDZNHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20BrN7O7/c1-12(30)23-15-10-17(26(6-7-29)5-3-4-22)19(35-2)11-16(15)24-25-20-14(21)8-13(27(31)32)9-18(20)28(33)34/h8-11,29H,3,5-7H2,1-2H3,(H,23,30)", "smiles": "COc1c(cc(NC(=O)C)c(c1)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])N(CCO)CCC#N"}, {"compound_id": 3455581, "pref_name": "2-CHLORO-N-(2-METHOXYETHYL)-N-(2-METHYL-1-(4-(METHYLTHIO)PHENYL)PROP-1-ENYL)ACETAMIDE", "inchikey": "ZDUXLQDUEDMHSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClNO2S/c1-12(2)16(13-5-7-14(21-4)8-6-13)18(9-10-20-3)15(19)11-17/h5-8H,9-11H2,1-4H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1ccc(SC)cc1"}, {"compound_id": 3451745, "pref_name": "N-(4-BROMOPHENYL)-6-METHYL-2-OXO-4-PHENYL-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "LJCQWBUMWFMCBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16BrN3O2/c1-11-15(17(23)21-14-9-7-13(19)8-10-14)16(22-18(24)20-11)12-5-3-2-4-6-12/h2-10,16H,1H3,(H,21,23)(H2,20,22,24)", "smiles": "CC1=C(C(NC(=O)N1)c2ccccc2)C(=O)Nc3ccc(Br)cc3"}, {"compound_id": 3429514, "pref_name": "[(1S)-5-{3-[4-(4-ISOPROPOXY-1,3-THIAZOL-2-YL)-2-METHOXYPHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "GOSXNLFAIVNWCX-IBGZPJMESA-N", "inchi": "InChI=1S/C27H31NO6S/c1-17(2)34-25-16-35-27(28-25)20-7-10-23(24(14-20)31-3)33-12-4-11-32-21-8-9-22-18(13-21)5-6-19(22)15-26(29)30/h7-10,13-14,16-17,19H,4-6,11-12,15H2,1-3H3,(H,29,30)/t19-/m0/s1", "smiles": "COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(OC(C)C)cs4"}, {"compound_id": 3448279, "pref_name": "2-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-5-OCTYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "MFPGNGNBTQTUJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25ClN4OS/c1-4-6-7-8-9-10-11-23-16-19-18-15(22-16)14-13(17)12(5-2)20-21(14)3/h4-11H2,1-3H3", "smiles": "CCCCCCCCSc1oc(nn1)c2c(Cl)c(CC)nn2C"}, {"compound_id": 3206923, "pref_name": "DESMETHYLPRODINE", "inchikey": "BCQMRZRAWHNSBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3", "smiles": "CCC(=O)OC1(c2ccccc2)CCN(C)CC1"}, {"compound_id": 3197642, "pref_name": ".BETA.-ALANINE, N-[5-(ACETYLAMINO)-2-METHOXYPHENYL]-N-(2-HYDROXYETHYL)-, ETHYL ESTER", "inchikey": "ARIQQHZBLXZETR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O5/c1-4-23-16(21)7-8-18(9-10-19)14-11-13(17-12(2)20)5-6-15(14)22-3/h5-6,11,19H,4,7-10H2,1-3H3,(H,17,20)", "smiles": "CCOC(=O)CCN(CCO)c1cc(NC(=O)C)ccc1OC"}, {"compound_id": 3429987, "pref_name": "1-(3-ISOPROPOXYPHENETHYL)-3-(THIAZOL-2-YL)THIOUREA ", "inchikey": "FERBSDMHYCEOGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3OS2/c1-11(2)19-13-5-3-4-12(10-13)6-7-16-14(20)18-15-17-8-9-21-15/h3-5,8-11H,6-7H2,1-2H3,(H2,16,17,18,20)", "smiles": "CC(C)Oc1cccc(CCNC(=S)Nc2nccs2)c1"}, {"compound_id": 3220193, "pref_name": "ETHER, ISOPROPYL METHYL", "inchikey": "RMGHERXMTMUMMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3", "smiles": "COC(C)C"}, {"compound_id": 3225923, "pref_name": "RETINYL OLEATE", "inchikey": "FXKDHZXYYBPLHI-YCGWCSMXSA-N", "inchi": "InChI=1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24-,34-30-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OC/C=C(C)C=CC=C(C)/C=C/C1=C(C)CCCC1(C)C"}, {"compound_id": 2321892, "pref_name": "IOBENGUANE SULFATE I 123", "inchikey": "XNACDNPGABUBFR-FKNPGSCZSA-N", "inchi": "InChI=1S/2C8H10IN3.H2O4S/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h2*1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)/i2*9-4;", "smiles": "N=C(N)NCc1cccc([123I])c1.N=C(N)NCc1cccc([123I])c1.O=S(=O)(O)O"}, {"compound_id": 3240614, "pref_name": "6-NITRO-1H-INDOLE", "inchikey": "PSWCIARYGITEOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H", "smiles": "[O-][N+](=O)c1cc2c(cc[nH]2)cc1"}, {"compound_id": 3201624, "pref_name": "A,2,6-TRIMETHYLBENZYL ALCOHOL", "inchikey": "BFLGMBBJIHKTAY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-7-5-4-6-8(2)10(7)9(3)11/h4-6,9,11H,1-3H3", "smiles": "OC(C=1C(=CC=CC1C)C)C"}, {"compound_id": 3434081, "pref_name": "3-MESITYL-2-OXO-1-OXASPIRO[4.4]NON-3-EN-4-YL-2-(DIISOPROPYLAMINO)-2-OXOACETATE", "inchikey": "DJRNDJOLLVRWQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33NO5/c1-14(2)26(15(3)4)22(27)24(29)30-21-20(19-17(6)12-16(5)13-18(19)7)23(28)31-25(21)10-8-9-11-25/h12-15H,8-11H2,1-7H3", "smiles": "CC(C)N(C(C)C)C(=O)C(=O)OC1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C"}, {"compound_id": 2319034, "pref_name": "BETAMETHASONE PHOSPHORIC ACID", "inchikey": "VQODGRNSFPNSQE-DVTGEIKXSA-N", "inchi": "InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O"}, {"compound_id": 3216409, "pref_name": "3,5-BIS(TRIFLUOROMETHYL)PHENYLACETIC ACID", "inchikey": "PAWSKKHEEYTXSA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6F6O2/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18)", "smiles": "O=C(O)CC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3448453, "pref_name": "ISOBUTYL ETHYL(METHYL(3-METHYL-4-NITROPHENOXY)PHOSPHOROTHIOYL)CARBAMATE", "inchikey": "POZGZQQVEHSRLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N2O5PS/c1-6-16(15(18)21-10-11(2)3)23(5,24)22-13-7-8-14(17(19)20)12(4)9-13/h7-9,11H,6,10H2,1-5H3", "smiles": "CCN(C(=O)OCC(C)C)P(=S)(C)Oc1ccc(c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3197899, "pref_name": "TETRAHYDRO-2,2,6-TRIMETHYL-6-VINYL-2H-PYRAN-3-OL", "inchikey": "BCTBAGTXFYWYMW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3", "smiles": "OC1CCC(OC1(C)C)(C=C)C"}, {"compound_id": 3457900, "pref_name": "N-(4-IODOBENZYLIDENE)-6-METHOXYBENZO[D]THIAZOL-2-AMINE", "inchikey": "FOGLIVGGLIAPFU-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H11IN2OS/c1-19-12-6-7-13-14(8-12)20-15(18-13)17-9-10-2-4-11(16)5-3-10/h2-9H,1H3/b17-9+", "smiles": "COc1ccc2nc(\\N=C\\c3ccc(I)cc3)sc2c1"}, {"compound_id": 3455404, "pref_name": "2-HEXYL-6-METHOXY-4-(PYRROLIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "VOKOEADRVFFIIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29NO3/c1-3-4-5-6-9-15-17(19)14(12-16(20-2)21-15)13-18-10-7-8-11-18/h12,15-16H,3-11,13H2,1-2H3", "smiles": "CCCCCCC1OC(OC)C=C(CN2CCCC2)C1=O"}, {"compound_id": 3217459, "pref_name": "N-[2-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]-M-TOLYL]ETHYLAMINO]ETHYL]PHTHALIMIDE", "inchikey": "IDFURFDINRJNOG-UHFFFAOYSA-N", "inchi": "InChI=1/C25H22ClN5O4/c1-3-29(12-13-30-24(32)19-6-4-5-7-20(19)25(30)33)17-8-10-22(16(2)14-17)27-28-23-11-9-18(31(34)35)15-21(23)26/h4-11,14-15H,3,12-13H2,1-2H3", "smiles": "O=C1C=2C=CC=CC2C(=O)N1CCN(C3=CC=C(N=NC4=CC=C(C=C4Cl)[N+](=O)[O-])C(=C3)C)CC"}, {"compound_id": 3434133, "pref_name": "N-TERT-BUTYL-N'-(4-CHLOROBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "SBQGINRWYSHEKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O2/c1-13-10-14(2)12-16(11-13)19(25)23(20(3,4)5)22-18(24)15-6-8-17(21)9-7-15/h6-12H,1-5H3,(H,22,24)", "smiles": "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc(Cl)cc2)C(C)(C)C"}, {"compound_id": 2318745, "pref_name": "LGD-2941", "inchikey": "HWLLYFXDDGGHOE-BCSUUIJWSA-N", "inchi": "InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26)/t8-,13-,15-/m1/s1", "smiles": "C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1"}, {"compound_id": 3238260, "pref_name": "BARIUM ZIRCONATE", "inchikey": "DQBAOWPVHRWLJC-UHFFFAOYSA-N", "inchi": "InChI=1S/Ba.3O.Zr/q+2;;2*-1;", "smiles": "[Ba++].[O-][Zr]([O-])=O"}, {"compound_id": 3442455, "pref_name": "ETHYL 7-(METHYLTHIO)-4-OXO-3-(4-(TRIFLUOROMETHYL)PHENYL)-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "KEAMVUKYJJPFFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F3N5O3S/c1-3-26-13(24)10-11-19-21-22(14(25)23(11)20-12(10)27-2)9-6-4-8(5-7-9)15(16,17)18/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(SC)nn2C(=O)N(N=Nc12)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3252569, "pref_name": "GLYCINE, N-FORMYL-N-METHYL-, METHYL ESTER", "inchikey": "YPHUWLXQOBCRNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO3/c1-6(4-7)3-5(8)9-2/h4H,3H2,1-2H3", "smiles": "COC(=O)CN(C)C=O"}, {"compound_id": 3229002, "pref_name": "(-)-3,7-DIMETHYLOCT-7-ENYL BENZOATE", "inchikey": "WAMANGVSGOBEEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,10-11,15H,1,7-9,12-13H2,2-3H3", "smiles": "O=C(OCCC(C)CCCC(=C)C)C=1C=CC=CC1"}, {"compound_id": 3215118, "pref_name": "NORMETHADONE", "inchikey": "WCJFBSYALHQBSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3", "smiles": "CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1"}, {"compound_id": 2125686, "pref_name": "ACLIDINIUM", "inchikey": "ASMXXROZKSBQIH-VITNCHFBSA-N", "inchi": "InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1", "smiles": "O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1"}, {"compound_id": 3218774, "pref_name": "3-(FURFURYLOXY)PROPIONONITRILE", "inchikey": "CPCXJCALJSWDQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c9-4-2-5-10-7-8-3-1-6-11-8/h1,3,6H,2,5,7H2", "smiles": "N#CCCOCc1ccco1"}, {"compound_id": 3224513, "pref_name": "DIISOOCTYL GLUTARATE", "inchikey": "SFNLXSGWZBPIIX-UHFFFAOYSA-N", "inchi": "InChI=1/C21H40O4/c1-18(2)12-7-5-9-16-24-20(22)14-11-15-21(23)25-17-10-6-8-13-19(3)4/h18-19H,5-17H2,1-4H3", "smiles": "O=C(OCCCCCC(C)C)CCCC(=O)OCCCCCC(C)C"}, {"compound_id": 3460027, "pref_name": "(R)-METHYL 2-((4AR,4BS,6AS,7R,9AS,9BS,11AR)-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-7-YL)PROPANOATE", "inchikey": "PMMRBDRYCOJUPT-JTCIMZKJSA-N", "inchi": "InChI=1S/C23H37NO3/c1-14(21(26)27-5)16-7-8-17-15-6-9-19-23(3,13-11-20(25)24(19)4)18(15)10-12-22(16,17)2/h14-19H,6-13H2,1-5H3/t14?,15-,16+,17-,18-,19+,22+,23+/m0/s1", "smiles": "COC(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3435004, "pref_name": "2,6-DIFLUORO-N-(6-ISOPROPOXYPYRIDAZIN-3-YLCARBAMOYL)BENZAMIDE", "inchikey": "NNKATQKMRGZIFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14F2N4O3/c1-8(2)24-12-7-6-11(20-21-12)18-15(23)19-14(22)13-9(16)4-3-5-10(13)17/h3-8H,1-2H3,(H2,18,19,20,22,23)", "smiles": "CC(C)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)nn1"}, {"compound_id": 3427602, "pref_name": "(S)-N-(2-(3-CHLOROPHENYL)-4-(4-(4-FLUOROPHENYL)PIPERIDIN-1-YL)BUTYL)-N-METHYLBENZENESULFONAMIDE ", "inchikey": "IVFIQYQKZVVEMA-RUZDIDTESA-N", "inchi": "InChI=1S/C28H32ClFN2O2S/c1-31(35(33,34)28-8-3-2-4-9-28)21-25(24-6-5-7-26(29)20-24)16-19-32-17-14-23(15-18-32)22-10-12-27(30)13-11-22/h2-13,20,23,25H,14-19,21H2,1H3/t25-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC(CC1)c2ccc(F)cc2)c3cccc(Cl)c3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3437374, "pref_name": "2-(8-CHLORO-3-(3-METHYLBENZYLIDENE)-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "BSLJHBLZDQSLFQ-NTEUORMPSA-N", "inchi": "InChI=1S/C19H16ClNO3/c1-12-4-2-5-13(8-12)9-14-10-21(11-17(22)23)18-15(19(14)24)6-3-7-16(18)20/h2-9H,10-11H2,1H3,(H,22,23)/b14-9+", "smiles": "Cc1cccc(\\C=C\\2/CN(CC(=O)O)c3c(Cl)cccc3C2=O)c1"}, {"compound_id": 3456820, "pref_name": "5-CYCLOHEXYL-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "BVQYMHYFVBXRCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18NO2PS/c1-11-13(14)10-7-9(12-13)8-5-3-2-4-6-8/h8-9H,2-7H2,1H3,(H,10,14)", "smiles": "COP1(=S)NCC(O1)C2CCCCC2"}, {"compound_id": 3442391, "pref_name": "(DIMETHOXYPHOSPHORYL)(FURAN-2-YL)METHYL 2-(2,3-DICHLOROPHENOXY)ACETATE ", "inchikey": "UCLAEBSMAYVLJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15Cl2O7P/c1-20-25(19,21-2)15(12-7-4-8-22-12)24-13(18)9-23-11-6-3-5-10(16)14(11)17/h3-8,15H,9H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(Cl)c1Cl)c2occc2"}, {"compound_id": 3243601, "pref_name": "2-(2-CHLOROPHENYL)-1-PHENYLETHAN-1-ONE", "inchikey": "AMQKCOCKRZUDKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO/c15-13-9-5-4-8-12(13)10-14(16)11-6-2-1-3-7-11/h1-9H,10H2", "smiles": "Clc1ccccc1CC(=O)c1ccccc1"}, {"compound_id": 3202999, "pref_name": "HEXADECYLGUANIDINE MONOHYDROCHLORIDE", "inchikey": "ULHAAWVGJFZJGC-UHFFFAOYSA-N", "inchi": "InChI=1/C17H37N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17(18)19;/h2-16H2,1H3,(H4,18,19,20);1H", "smiles": "Cl.N=C(N)NCCCCCCCCCCCCCCCC"}, {"compound_id": 3249809, "pref_name": "OXAZOLIDINE, 3-ACETYL-2-(2,6-DIMETHYL-5-HEPTENYL)-", "inchikey": "RKYXURFVIOUABL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25NO2/c1-11(2)6-5-7-12(3)10-14-15(13(4)16)8-9-17-14/h6,12,14H,5,7-10H2,1-4H3", "smiles": "CC(CCC=C(C)C)CC1OCCN1C(C)=O"}, {"compound_id": 3215860, "pref_name": "A-METHYLPIPERAZINE-1-ETHANOL", "inchikey": "XAKIZRLIXGLPBW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16N2O/c1-7(10)6-9-4-2-8-3-5-9/h7-8,10H,2-6H2,1H3", "smiles": "OC(C)CN1CCNCC1"}, {"compound_id": 3197640, "pref_name": "RESEPTYL", "inchikey": "WHONBYFXHJXDJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl3NO2S/c13-8-1-3-9(4-2-8)16-19(17,18)10-5-6-11(14)12(15)7-10/h1-7,16H", "smiles": "Clc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1"}, {"compound_id": 3432304, "pref_name": "(E)-3-(3-HYDROXY-4-METHOXYPHENYL)-2-(3,4,5-TRIMETHOXYPHENYL)ACRYLIC ACID ", "inchikey": "SPEMMRXXRJFVIA-NTUHNPAUSA-N", "inchi": "InChI=1S/C19H20O7/c1-23-15-6-5-11(8-14(15)20)7-13(19(21)22)12-9-16(24-2)18(26-4)17(10-12)25-3/h5-10,20H,1-4H3,(H,21,22)/b13-7+", "smiles": "COc1ccc(\\C=C(\\C(=O)O)/c2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3214931, "pref_name": "3-(1,3-BUTADIENYL)-2,4,4-TRIMETHYLCYCLOHEX-2-EN-1-ONE", "inchikey": "NSFWSHKUSWODJO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h5-7H,1,8-9H2,2-4H3", "smiles": "O=C1C(=C(C=CC=C)C(C)(C)CC1)C"}, {"compound_id": 2125403, "pref_name": "TELAVANCIN", "inchikey": "ONUMZHGUFYIKPM-MXNFEBESSA-N", "inchi": "InChI=1S/C80H106Cl2N11O27P/c1-7-8-9-10-11-12-13-14-21-85-22-23-87-80(5)32-57(115-37(4)71(80)103)119-70-68(102)67(101)55(34-94)118-79(70)120-69-53-28-41-29-54(69)117-52-20-17-40(27-46(52)82)65(99)63-77(109)91-61(78(110)111)43-30-50(96)44(33-86-35-121(112,113)114)66(100)58(43)42-25-38(15-18-49(42)95)59(74(106)93-63)90-75(107)60(41)89-73(105)48(31-56(83)97)88-76(108)62(92-72(104)47(84-6)24-36(2)3)64(98)39-16-19-51(116-53)45(81)26-39/h15-20,25-30,36-37,47-48,55,57,59-65,67-68,70-71,79,84-87,94-96,98-103H,7-14,21-24,31-35H2,1-6H3,(H2,83,97)(H,88,108)(H,89,105)(H,90,107)(H,91,109)(H,92,104)(H,93,106)(H,110,111)(H2,112,113,114)/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-/m0/s1", "smiles": "CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O"}, {"compound_id": 3192827, "pref_name": "3-HYDROXY-6-METHYL-3P,4P-METHYLENEDIOXYFLAVONE", "inchikey": "KWAOBWWDFBQFGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O5/c1-9-2-4-12-11(6-9)15(18)16(19)17(22-12)10-3-5-13-14(7-10)21-8-20-13/h2-7,19H,8H2,1H3", "smiles": "Cc1ccc2c(c1)c(=O)c(c(c1ccc3c(c1)OCO3)o2)O"}, {"compound_id": 3208964, "pref_name": "TENUAZONIC ACID (TAUTOMER)", "inchikey": "CEIZFXOZIQNICU-XNCJUZBTSA-N", "inchi": "InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8-/m0/s1", "smiles": "CCC(C)C1C(=C(C(=O)N1)C(=O)C)O"}, {"compound_id": 3435981, "pref_name": "1-(5-(2-HYDROXY-4-METHOXYPHENYL)-3-(5-HYDROXYBENZOFURAN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-(6H-INDOLO[2,3-B]QUINOXALIN-6-YL)ETHANONE", "inchikey": "BVRMAKYXRZRXGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H25N5O5/c1-43-21-11-12-22(29(41)16-21)28-17-26(31-15-19-14-20(40)10-13-30(19)44-31)37-39(28)32(42)18-38-27-9-5-2-6-23(27)33-34(38)36-25-8-4-3-7-24(25)35-33/h2-16,28,40-41H,17-18H2,1H3", "smiles": "COc1ccc(C2CC(=NN2C(=O)Cn3c4ccccc4c5nc6ccccc6nc35)c7oc8ccc(O)cc8c7)c(O)c1"}, {"compound_id": 3452757, "pref_name": "3-(4-ISOPROPYL THIAZOL-2-YL)-4'-PHENYL-5'-((5''-4-CHLORO PHENYL-1'',3'',4''-OXADIAZOL-2''-YL)METHYLTHIO)-4'H-1',2',4'-TRIAZOLE", "inchikey": "WWBDBGFGUOONJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN6OS2/c1-13(2)17-12-31-20(24-17)18-25-27-21(29(18)16-6-4-3-5-7-16)32-22-28-26-19(30-22)14-8-10-15(23)11-9-14/h3-13H,1-2H3", "smiles": "CC(C)c1csc(n1)c2nnc(Sc3oc(nn3)c4ccc(Cl)cc4)n2c5ccccc5"}, {"compound_id": 3430247, "pref_name": "2-(2-(3-FLUORO-4-METHYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "DWPCVRRJVVYGAQ-ATJXCDBQSA-N", "inchi": "InChI=1S/C20H20FN3O2S/c1-13-4-5-15(10-18(13)21)23-20-24(2)16(12-27-20)11-19(25)22-14-6-8-17(26-3)9-7-14/h4-10,12H,11H2,1-3H3,(H,22,25)/b23-20-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(C)c(F)c3)\\N2C)cc1"}, {"compound_id": 3215326, "pref_name": "DIDODECYLBENZENE", "inchikey": "WJECKFZULSWXPN-UHFFFAOYSA-N", "inchi": "InChI=1/C30H54/c1-3-5-7-9-11-13-15-17-19-21-25-29-27-23-24-28-30(29)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26H2,1-2H3", "smiles": "C=1C=CC(=C(C1)CCCCCCCCCCCC)CCCCCCCCCCCC"}, {"compound_id": 2127529, "pref_name": "NETIVUDINE", "inchikey": "QLOCVMVCRJOTTM-SDNRWEOFSA-N", "inchi": "InChI=1S/C12H14N2O6/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11/h4,7-9,11,15-17H,5H2,1H3,(H,13,18,19)/t7-,8-,9+,11-/m1/s1", "smiles": "CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O"}, {"compound_id": 3236082, "pref_name": "METHYL THIOGLYCOLATE", "inchikey": "MKIJJIMOAABWGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3", "smiles": "COC(=O)CS"}, {"compound_id": 2323710, "pref_name": "VARESPLADIB METHYL", "inchikey": "VJYDOJXJUCJUHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)", "smiles": "CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1"}, {"compound_id": 3213394, "pref_name": "PENTADECANE-1-THIOL", "inchikey": "IGMQODZGDORXEN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3", "smiles": "SCCCCCCCCCCCCCCC"}, {"compound_id": 3193980, "pref_name": "4-AMINO-3,6-BIS[[4-[(2,4-DIAMINOPHENYL)AZO]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID", "inchikey": "CUIVCLNEMZHHLA-KEYXZFSLSA-N", "inchi": "InChI=1S/C34H29N13O7S2/c35-18-1-11-26(24(37)15-18)44-40-20-3-7-22(8-4-20)42-46-32-28(55(49,50)51)13-17-14-29(56(52,53)54)33(34(48)30(17)31(32)39)47-43-23-9-5-21(6-10-23)41-45-27-12-2-19(36)16-25(27)38/h1-16,43H,35-39H2,(H,49,50,51)(H,52,53,54)/b44-40+,45-41+,46-42+,47-33-", "smiles": "Nc1ccc(N=Nc2ccc(NN=C3/C(=O)c4c(N)c(N=Nc5ccc(cc5)N=Nc5ccc(N)cc5N)c(cc4C=C3S(O)(=O)=O)S(O)(=O)=O)cc2)c(N)c1"}, {"compound_id": 3235796, "pref_name": "2-METHOXYBENZOYL HYDRAZIDE", "inchikey": "QMGXWNSSMGAHCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-12-7-5-3-2-4-6(7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)", "smiles": "COc1c(cccc1)C(=O)NN"}, {"compound_id": 3201599, "pref_name": "PYRAZINE, 2-(1-METHYLETHYL)-3-(METHYLTHIO)-", "inchikey": "MUSIVZZZFRJWGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2S/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3", "smiles": "CSc1c(nccn1)C(C)C"}, {"compound_id": 3209020, "pref_name": "13-AZAPENTACYCLO[12.8.0.03,12.04,9.017,22]DOCOSA-1(14),4,6,8,10,12,15,17,19,21-DECAEN-2-ONE", "inchikey": "LPPJCINILYNPDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13NO/c23-21-19-15-7-3-1-5-13(15)9-11-17(19)22-18-12-10-14-6-2-4-8-16(14)20(18)21/h1-12,19H", "smiles": "c1ccc2c(c1)C=CC1=Nc3ccc4ccccc4c3C(=O)C21"}, {"compound_id": 3229360, "pref_name": "N-(1,1-DIMETHYL-3-OXOBUTYL)OXIRANE-2-CARBOXAMIDE", "inchikey": "DPJLQTWQGJDAPI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15NO3/c1-6(11)4-9(2,3)10-8(12)7-5-13-7/h7H,4-5H2,1-3H3,(H,10,12)", "smiles": "O=C(NC(C)(C)CC(=O)C)C1OC1"}, {"compound_id": 3454247, "pref_name": "N'-TERT-BUTYL-N'-(2-CHLOROBENZOYL)-2,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "ZGQJECISIKVETQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O2/c1-13-10-11-14(2)16(12-13)18(24)22-23(20(3,4)5)19(25)15-8-6-7-9-17(15)21/h6-12H,1-5H3,(H,22,24)", "smiles": "Cc1ccc(C)c(c1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C"}, {"compound_id": 2322046, "pref_name": "BTRX-335140", "inchikey": "CQOJHAJWCDJEAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3", "smiles": "CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1"}, {"compound_id": 3448170, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(M-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "SODAELDBLVYMSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-8-10-16(11-9-15)27-17-7-5-6-14(2)12-17/h5-12H,4,13H2,1-3H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3cccc(C)c3)cc2)c1Cl"}, {"compound_id": 3255255, "pref_name": "CALCIUM CARBIDE (CAC2)", "inchikey": "UIXRSLJINYRGFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2.Ca/c1-2;/q-2;+2", "smiles": "[Ca++].[C-]#[C-]"}, {"compound_id": 3260118, "pref_name": "HYDROCORTISONE ACEPONATE", "inchikey": "MFBMYAOAMQLLPK-FZNHGJLXSA-N", "inchi": "InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1", "smiles": "CCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)COC(=O)C"}, {"compound_id": 3442308, "pref_name": "12-(3-BROMO-PHENYL)-9,9-DIMETHYL-8,9,10,12-TETRAHYDRO-BENZO[A]XANTHENE-11-THIONE", "inchikey": "MWAYLTQKEFTQTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21BrOS/c1-25(2)13-20-24(21(28)14-25)22(16-7-5-8-17(26)12-16)23-18-9-4-3-6-15(18)10-11-19(23)27-20/h3-12,22H,13-14H2,1-2H3", "smiles": "CC1(C)CC2=C(C(c3cccc(Br)c3)c4c(O2)ccc5ccccc45)C(=S)C1"}, {"compound_id": 3216918, "pref_name": "\u00ce\u00b2-(DIMETHYLAMINO)-\u00ce\u00b2-ETHYLPHENETHYL ALCOHOL", "inchikey": "JDCWNZJOVSBOLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO/c1-4-12(10-14,13(2)3)11-8-6-5-7-9-11/h5-9,14H,4,10H2,1-3H3", "smiles": "CCC(CO)(N(C)C)c1ccccc1"}, {"compound_id": 3212594, "pref_name": "7-AMINO-4-HYDROXY-3-[[4-[2-(SULPHOOXY)ETHOXY]PHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "JFTFVGALCFQTMW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17N3O9S2/c19-12-1-6-15-11(9-12)10-16(31(23,24)25)17(18(15)22)21-20-13-2-4-14(5-3-13)29-7-8-30-32(26,27)28/h1-6,9-10,22H,7-8,19H2,(H,23,24,25)(H,26,27,28)", "smiles": "O=S(=O)(O)OCCOC1=CC=C(N=NC=2C(O)=C3C=CC(N)=CC3=CC2S(=O)(=O)O)C=C1"}, {"compound_id": 3460668, "pref_name": "N-[4-(4-HYDROXY-6-METHYL-2-OXO-2H-PYRAN-3-YL)-1,3-THIAZOL-2-YL]-2-[(1(2-METHOXYPHENYL)PIPERAZINE]ACETAMIDE", "inchikey": "YJTDQFCPCAOBKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N4O5S/c1-14-11-17(27)20(21(29)31-14)15-13-32-22(23-15)24-19(28)12-25-7-9-26(10-8-25)16-5-3-4-6-18(16)30-2/h3-6,11,13,27H,7-10,12H2,1-2H3,(H,23,24,28)", "smiles": "COc1ccccc1N2CCN(CC(=O)Nc3nc(cs3)C4=C(O)C=C(C)OC4=O)CC2"}, {"compound_id": 3201702, "pref_name": "DEMEPHION-S", "inchikey": "PSTWJANBJOHFQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13O3PS2/c1-7-9(6,8-2)11-5-4-10-3/h4-5H2,1-3H3", "smiles": "COP(=O)(OC)SCCSC"}, {"compound_id": 3207937, "pref_name": "2,4,6-TRIBROMOANISOLE", "inchikey": "YXTRCOAFNXQTKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Br3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3", "smiles": "COc1c(Br)cc(Br)cc1Br"}, {"compound_id": 3460076, "pref_name": "2-AMINO-7,7-BIS(3-BROMOPROPYL)-1'-METHYL-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-3-CARBONITRILE", "inchikey": "BOQIAMZTMAOHFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25Br2N3O3/c1-29-17-7-3-2-6-15(17)24(22(29)31)16(14-27)21(28)32-19-13-23(8-4-10-25,9-5-11-26)12-18(30)20(19)24/h2-3,6-7H,4-5,8-13,28H2,1H3", "smiles": "CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CC(CCCBr)(CCCBr)C3)C#N)c4ccccc14"}, {"compound_id": 3254959, "pref_name": "4-OXOPENTANOIC ACID", "inchikey": "JOOXCMJARBKPKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)", "smiles": "CC(=O)CCC(O)=O"}, {"compound_id": 3453719, "pref_name": "6-FLUORO-N-(3-METHYLBUTAN-2-YL)-7-(2,4,6-TRIFLUOROPHENYL)PYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "FHKOPCNJTXKKFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16F4N4/c1-8(2)9(3)25-15-14(13-11(20)6-10(19)7-12(13)21)17(22)26-18-16(15)23-4-5-24-18/h4-9H,1-3H3,(H,24,25,26)", "smiles": "CC(C)C(C)Nc1c(c(F)nc2nccnc12)c3c(F)cc(F)cc3F"}, {"compound_id": 3229222, "pref_name": "ETHANAMINE, N-ETHYL-N-METHYL-", "inchikey": "GNVRJGIVDSQCOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3", "smiles": "CC[NH+](C)CC"}, {"compound_id": 3227524, "pref_name": "3-BUTYLPENTANE-2,4-DIONE", "inchikey": "MBXOOYPCIDHXGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-4-5-6-9(7(2)10)8(3)11/h9H,4-6H2,1-3H3", "smiles": "CCCCC(C(=O)C)C(=O)C"}, {"compound_id": 3214159, "pref_name": "10,10-DIHYDROXY-3,6-BIS(2-(PHOSPHONOOXY)ETHYL)-9-OXA-3,6-DIAZA-10-PHOSPHADECYL DIHYDROGEN PHOSPHATE 10-OXIDE, SODIUM SALT", "inchikey": "SVYZTVPDQRPZNI-UHFFFAOYSA-H", "inchi": "InChI=1S/C10H28N2O16P4/c13-29(14,15)25-7-3-11(4-8-26-30(16,17)18)1-2-12(5-9-27-31(19,20)21)6-10-28-32(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OP(O)(=O)OCCN(CCOP([O-])([O-])=O)CCN(CCOP([O-])([O-])=O)CCOP([O-])([O-])=O"}, {"compound_id": 3231269, "pref_name": "5-(BENZOYLAMINO)-3-[[5-[[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]METHYL]-1-SULPHO-2-NAPHTHYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "XGPZSWLJLFDEDC-UHFFFAOYSA-N", "inchi": "InChI=1/C32H21ClF2N6O11S3/c33-25-29(34)38-32(35)39-30(25)36-14-16-7-4-8-20-19(16)9-10-21(28(20)55(50,51)52)40-41-26-23(54(47,48)49)12-17-11-18(53(44,45)46)13-22(24(17)27(26)42)37-31(43)15-5-2-1-3-6-15/h1-13,42H,14H2,(H,37,43)(H,36,38,39)(H,44,45,46)(H,47,48,49)(H,50,51,52)", "smiles": "O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C4C(C=CC=C4CNC=5N=C(F)N=C(F)C5Cl)=C3S(=O)(=O)O)C(O)=C21)S(=O)(=O)O)S(=O)(=O)O)C=6C=CC=CC6"}, {"compound_id": 2125437, "pref_name": "TETRACYCLINE PHOSPHATE COMPLEX", "inchikey": "WXDJNRXQVCECPF-FMZCEJRJSA-N", "inchi": "InChI=1S/C22H24N2O8.H3O4P/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;1-5(2,3)4/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30);(H3,1,2,3,4)/t9-,10-,15-,21+,22-;/m0./s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.O=P(O)(O)O"}, {"compound_id": 3247466, "pref_name": "N-[1-OXO-2-[(3,4,5-TRIMETHOXYBENZOYL)THIO]PROPYL]GLYCINE", "inchikey": "IJOXGJOZIPBDDG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19NO7S/c1-8(14(19)16-7-12(17)18)24-15(20)9-5-10(21-2)13(23-4)11(6-9)22-3/h5-6,8H,7H2,1-4H3,(H,16,19)(H,17,18)", "smiles": "O=C(SC(C(=O)NCC(=O)O)C)C1=CC(OC)=C(OC)C(OC)=C1"}, {"compound_id": 3246387, "pref_name": "CYCLODODECANE-1,2-DIOL", "inchikey": "HAMFVYJFVXTJCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h11-14H,1-10H2", "smiles": "OC1CCCCCCCCCCC1O"}, {"compound_id": 3444625, "pref_name": "3,3'-(9,9'-(1,3-PHENYLENE)BIS(1,8-DIOXO-1,2,3,4,5,6,7,8-OCTAHYDROACRIDINE-10,9(9H)-DIYL))DIBENZONITRILE", "inchikey": "ONMQSUBSXKBUCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H38N4O4/c47-25-27-8-1-12-31(22-27)49-33-14-4-18-37(51)43(33)41(44-34(49)15-5-19-38(44)52)29-10-3-11-30(24-29)42-45-35(16-6-20-39(45)53)50(32-13-2-9-28(23-32)26-48)36-17-7-21-40(54)46(36)42/h1-3,8-13,22-24,41-42H,4-7,14-21H2", "smiles": "O=C1CCCC2=C1C(C3=C(CCCC3=O)N2c4cccc(c4)C#N)c5cccc(c5)C6C7=C(CCCC7=O)N(C8=C6C(=O)CCC8)c9cccc(c9)C#N"}, {"compound_id": 3195571, "pref_name": "PYRIDINE, 3-(1H-IMIDAZOL-4-YL)-", "inchikey": "YFOKBFRTGLSZLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3/c1-2-7(4-9-3-1)8-5-10-6-11-8/h1-6H,(H,10,11)", "smiles": "[nH]1cncc1c1cccnc1"}, {"compound_id": 3240231, "pref_name": "ETHYL (2S)-2-[(4S)-4-METHYL-2,5-DIOXO-1,3-OXAZOLIDIN-3-YL]PENTANOATE", "inchikey": "XTLCJZYMZHGJLY-YUMQZZPRSA-N", "inchi": "InChI=1S/C11H17NO5/c1-4-6-8(10(14)16-5-2)12-7(3)9(13)17-11(12)15/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1", "smiles": "CCC[C@H](N1[C@@H](C)C(=O)OC1=O)C(=O)OCC"}, {"compound_id": 3434425, "pref_name": "CARABRYL 2-METHYLBENZOATE", "inchikey": "WRINTERSPZHLQY-BCHCXDHJSA-N", "inchi": "InChI=1S/C23H28O4/c1-13-7-5-6-8-16(13)22(25)26-14(2)9-10-18-19-11-17-15(3)21(24)27-20(17)12-23(18,19)4/h5-8,14,17-20H,3,9-12H2,1-2,4H3/t14?,17-,18?,19+,20-,23-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4ccccc4C"}, {"compound_id": 3228490, "pref_name": "N-ACETYL-N-(4-HYDROXYPHENYL)BENZAMIDE", "inchikey": "DVBKBLSNTKQOIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3/c1-11(17)16(13-7-9-14(18)10-8-13)15(19)12-5-3-2-4-6-12/h2-10,18H,1H3", "smiles": "CC(=O)N(C(=O)c1ccccc1)c1ccc(O)cc1"}, {"compound_id": 3196418, "pref_name": "2,2',3,3',4,5,6'-HEPTACHLOROBIPHENYL", "inchikey": "ZDLMBNHYTPHDLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1"}, {"compound_id": 2320957, "pref_name": "DIHOMO-GAMMA-LINOLENIC ACID", "inchikey": "HOBAELRKJCKHQD-QNEBEIHSSA-N", "inchi": "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-", "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O"}, {"compound_id": 3262326, "pref_name": "3-(2-AMINOPROPYL)-4-METHOXYCYCLOHEXAN-1-OL", "inchikey": "IPNIOEZCSLMIQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO2/c1-7(11)5-8-6-9(12)3-4-10(8)13-2/h7-10,12H,3-6,11H2,1-2H3", "smiles": "CC(CC1CC(CCC1OC)O)N"}, {"compound_id": 3223716, "pref_name": "O-(TERT-BUTYL)-N-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]-L-SERINE", "inchikey": "REITVGIIZHFVGU-IBGZPJMESA-N", "inchi": "InChI=1/C22H25NO5/c1-22(2,3)28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)", "smiles": "O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)COC(C)(C)C"}, {"compound_id": 3450771, "pref_name": "4,6-DIMETHOXY-2-ISOPROPENYL-2,3-DIHYDROBENZOFURAN", "inchikey": "LARLKGWCSHGPBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c1-8(2)11-7-10-12(15-4)5-9(14-3)6-13(10)16-11/h5-6,11H,1,7H2,2-4H3", "smiles": "COc1cc(OC)c2CC(Oc2c1)C(=C)C"}, {"compound_id": 2324223, "pref_name": "SCOPOLAMINE", "inchikey": "STECJAGHUSJQJN-FWXGHANASA-N", "inchi": "InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1", "smiles": "CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12"}, {"compound_id": 3197833, "pref_name": "2-OCTYLDECYL 12-[(1-OXOOCTADECYL)OXY]OCTADECANOATE", "inchikey": "OJZAYYRZOXLCEY-UHFFFAOYSA-N", "inchi": "InChI=1/C54H106O4/c1-5-9-13-17-20-21-22-23-24-25-26-27-32-37-43-49-54(56)58-52(46-40-16-12-8-4)47-41-35-30-28-29-31-36-42-48-53(55)57-50-51(44-38-33-18-14-10-6-2)45-39-34-19-15-11-7-3/h51-52H,5-50H2,1-4H3", "smiles": "O=C(OCC(CCCCCCCC)CCCCCCCC)CCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCC)CCCCCC"}, {"compound_id": 3213722, "pref_name": "2,5-DIMETHYLHEXAN-2-OL", "inchikey": "JPUIYNHIEXIFMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-7(2)5-6-8(3,4)9/h7,9H,5-6H2,1-4H3", "smiles": "CC(C)CCC(C)(C)O"}, {"compound_id": 3222097, "pref_name": "2,4,6-TRIMETHYLSTYRENE", "inchikey": "PDELBHCVXBSVPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14/c1-5-11-9(3)6-8(2)7-10(11)4/h5-7H,1H2,2-4H3", "smiles": "Cc1cc(C)c(C=C)c(C)c1"}, {"compound_id": 2125147, "pref_name": "REVEFENACIN", "inchikey": "FYDWDCIFZSGNBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43)", "smiles": "CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1"}, {"compound_id": 3224579, "pref_name": "N-(HYDROXYMETHYL)HEXADECAN-1-AMIDE", "inchikey": "IKBNHLXERSPTKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)18-16-19/h19H,2-16H2,1H3,(H,18,20)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCO"}, {"compound_id": 3217206, "pref_name": "SORNIDIPINE", "inchikey": "BDWDGSRGKFAKMD-CJGXRZRVSA-N", "inchi": "InChI=1S/C22H24N2O9/c1-10-16(21(26)30-3)18(12-6-4-5-7-13(12)24(28)29)17(11(2)23-10)22(27)33-15-9-32-19-14(25)8-31-20(15)19/h4-7,14-16,18-20,25H,8-9H2,1-3H3/t14-,15+,16?,18?,19+,20+/m0/s1", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+]([O-])=O)C(=O)O[C@@H]3CO[C@@H]4[C@@H](O)CO[C@H]34)C"}, {"compound_id": 3220754, "pref_name": "1,3,4,6,7,8-HEXACHLORODIBENZOFURAN", "inchikey": "OGTZINCGZYXZCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-4-2-6(15)9(17)12-7(4)3-1-5(14)8(16)10(18)11(3)19-12/h1-2H", "smiles": "ClC1=C2C3=CC(Cl)=C(Cl)C(Cl)=C3OC2=C(Cl)C(Cl)=C1"}, {"compound_id": 3444627, "pref_name": "9,9'-(1,3-PHENYLENE)BIS(10-(6-METHYLPYRIDIN-2-YL)-3,4,6,7-TETRAHYDROACRIDINE-1,8(2H,5H,9H,10H)-DIONE)", "inchikey": "ZVOVOIPSQNGJQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H42N4O4/c1-25-10-3-22-37(45-25)47-29-14-6-18-33(49)41(29)39(42-30(47)15-7-19-34(42)50)27-12-5-13-28(24-27)40-43-31(16-8-20-35(43)51)48(38-23-4-11-26(2)46-38)32-17-9-21-36(52)44(32)40/h3-5,10-13,22-24,39-40H,6-9,14-21H2,1-2H3", "smiles": "Cc1cccc(n1)N2C3=C(C(C4=C2CCCC4=O)c5cccc(c5)C6C7=C(CCCC7=O)N(C8=C6C(=O)CCC8)c9cccc(C)n9)C(=O)CCC3"}, {"compound_id": 3215721, "pref_name": "ETHOXYTRIMETHYLSILANE", "inchikey": "RSIHJDGMBDPTIM-UHFFFAOYSA-N", "inchi": "InChI=1/C5H14OSi/c1-5-6-7(2,3)4/h5H2,1-4H3", "smiles": "O(CC)[Si](C)(C)C"}, {"compound_id": 3450832, "pref_name": "2-(4-CHLOROPHENYL)-4,5,6,7-TETRAHYDROBENZO[D]ISOTHIAZOL-3(2H)-ONE", "inchikey": "MDOPSAMIEFAJKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClNOS/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h5-8H,1-4H2", "smiles": "Clc1ccc(cc1)N2SC3=C(CCCC3)C2=O"}, {"compound_id": 3222347, "pref_name": "2,4,6-TRIMETHOXYANILINE", "inchikey": "FNSAKXLEFPFZOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO3/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5H,10H2,1-3H3", "smiles": "COc1cc(OC)c(N)c(OC)c1"}, {"compound_id": 3214697, "pref_name": "3,4-DIMETHYLTHIOPHENE", "inchikey": "GPSFYJDZKSRMKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3", "smiles": "Cc1cscc1C"}, {"compound_id": 3451444, "pref_name": "N-BUTYL-N-METHYL-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "KGFWKZTWFDGOAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3S/c1-3-4-11-17(2)15(19)18-12-10-14(16-18)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3", "smiles": "CCCCN(C)C(=S)N1CCC(=N1)c2ccccc2"}, {"compound_id": 3215590, "pref_name": "1,6-DIOXACYCLODODECANE-7,12-DIONE", "inchikey": "AXKZIDYFAMKWSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O4/c11-9-5-1-2-6-10(12)14-8-4-3-7-13-9/h1-8H2", "smiles": "O=C1CCCCC(OCCCCO1)=O"}, {"compound_id": 3430561, "pref_name": "(-)-PINORESINOL", "inchikey": "HGXBRUKMWQGOIE-FEBSWUBLSA-N", "inchi": "InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20-/m0/s1", "smiles": "COc1cc(ccc1O)[C@@H]2OC[C@H]3[C@@H]2CO[C@H]3c4ccc(O)c(OC)c4"}, {"compound_id": 3231161, "pref_name": "2,4,5-TRIBROMOBIPHENYL", "inchikey": "BNBROTCWKGRRKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H", "smiles": "BrC1=CC(Br)=C(C=C1Br)C1=CC=CC=C1;C1=CC=C(C=C1)C2=CC(=C(C=C2Br)Br)Br"}, {"compound_id": 3443232, "pref_name": "1-CYCLOPROPYL-7-(3-((METHYLAMINO)METHYL)PYRROLIDIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "FVWJFCNPRUCMAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3/c1-20-9-12-6-7-21(10-12)14-4-5-15-17(8-14)22(13-2-3-13)11-16(18(15)23)19(24)25/h4-5,8,11-13,20H,2-3,6-7,9-10H2,1H3,(H,24,25)", "smiles": "CNCC1CCN(C1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O"}, {"compound_id": 3441857, "pref_name": "6-BUTYL-4-METHYL-2H-PYRAN-2-ONE", "inchikey": "JRVRVGPJKXJKLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-4-5-9-6-8(2)7-10(11)12-9/h6-7H,3-5H2,1-2H3", "smiles": "CCCCC1=CC(=CC(=O)O1)C"}, {"compound_id": 3224962, "pref_name": "1,3-BENZENEDIOL, 4-[4,6-BIS(2,4-DIMETHYLPHENYL)-1,3,5-TRIAZIN-2-YL]-", "inchikey": "JPSXBUDYQKNDMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N3O2/c1-14-5-8-19(16(3)11-14)23-26-24(20-9-6-15(2)12-17(20)4)28-25(27-23)21-10-7-18(29)13-22(21)30/h5-12H,13H2,1-4H3,(H,26,27,28)", "smiles": "Cc1ccc(c(C)c1)C2=NC(N=C(N2)c3ccc(C)cc3C)=C4C=CC(=O)C=C4O"}, {"compound_id": 3262404, "pref_name": "N-(3-NITRO-2-PYRIDYL)ETHYLENEDIAMINE", "inchikey": "VEEUCCPATNOHPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N4O2/c8-3-5-10-7-6(11(12)13)2-1-4-9-7/h1-2,4H,3,5,8H2,(H,9,10)", "smiles": "NCCNc1ncccc1[N+](=O)[O-]"}, {"compound_id": 3243653, "pref_name": "1,6-DIISOCYANATO-2,2,4-TRIMETHYLHEXANE", "inchikey": "ATOUXIOKEJWULN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O2/c1-10(4-5-12-8-14)6-11(2,3)7-13-9-15/h10H,4-7H2,1-3H3", "smiles": "CC(CCN=C=O)CC(C)(C)CN=C=O"}, {"compound_id": 3238965, "pref_name": "GLYCINE, N-(CARBOXYMETHYL)-N-(2-((2-((CARBOXYMETHYL)AMINO)ETHYL)AMINO)ETHYL)-, TRISODIUM SALT", "inchikey": "MJLSPVQPMZTCSF-UHFFFAOYSA-K", "inchi": "InChI=1S/C10H19N3O6/c14-8(15)5-12-2-1-11-3-4-13(6-9(16)17)7-10(18)19/h11-12H,1-7H2,(H,14,15)(H,16,17)(H,18,19)", "smiles": "[Na+].[Na+].[Na+].OC(=O)CNCCNCCN(CC(=O)O)CC(=O)O"}, {"compound_id": 3206190, "pref_name": "3,7,7,10-TETRAMETHYLTETRADECAHYDROCYCLOPENTA[5,6]CYCLOOCTA[1,2,3-CD]PENTALENE-3,4A,6,6A,8,10-HEXOL (KALMANOL)", "inchikey": "PNXZEOYIDGRIFH-BOUFJPPESA-N", "inchi": "InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,24)11-6-5-10-15(11)19(25,9-17(10,3)23)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15?,17-,18-,19?,20+/m1/s1", "smiles": "C[C@]1(C[C@]2(C[C@H]([C@]3([C@@H](C[C@@H](C3(C)C)O)[C@]([C@H]4[C@H]2[C@@H]1CC4)(C)O)O)O)O)O"}, {"compound_id": 3434156, "pref_name": "1-[(3R)-3-(4-CHLOROPHENYL)HEPTYL]-1H-1,2,4-TRIAZOLE ", "inchikey": "JDGGMLSXMSDAMT-CYBMUJFWSA-N", "inchi": "InChI=1S/C15H20ClN3/c1-2-3-4-13(9-10-19-12-17-11-18-19)14-5-7-15(16)8-6-14/h5-8,11-13H,2-4,9-10H2,1H3/t13-/m1/s1", "smiles": "CCCC[C@H](CCn1cncn1)c2ccc(Cl)cc2"}, {"compound_id": 3257820, "pref_name": "DIPENTAERYTHRITOL", "inchikey": "TXBCBTDQIULDIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2", "smiles": "OCC(CO)(CO)COCC(CO)(CO)CO"}, {"compound_id": 3195448, "pref_name": "4-[5-[3-CARBOXY-5-HYDROXY-1-(4-SULPHOPHENYL)-1H-PYRAZOL-4-YL]PENTA-2,4-DIENYLIDENE]-4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "TZPWPQHXYQGSRG-UHFFFAOYSA-N", "inchi": "InChI=1/C25H18N4O12S2/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41/h1-13,30H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41)", "smiles": "OS(=O)(=O)c1ccc(cc1)n4nc(C(O)=O)c(C=CC=CC=C3C(=N/N(c2ccc(cc2)S(O)(=O)=O)C3=O)C(O)=O)c4O"}, {"compound_id": 3197801, "pref_name": "BENZENESULFONIC ACID, 5-CHLORO-4-METHYL-2-NITRO-", "inchikey": "JTZLIGVBEAGAFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO5S/c1-4-2-6(9(10)11)7(3-5(4)8)15(12,13)14/h2-3H,1H3,(H,12,13,14)", "smiles": "Cc1c(Cl)cc(c(c1)[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3450582, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)-6-ETHOXYPHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "FLMSEIHQYBTVRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F2N3O6S/c1-4-27-10-7-5-6-9(13(10)21-28(23,24)16(17)18)14(22)15-19-11(25-2)8-12(20-15)26-3/h5-8,14,16,21-22H,4H2,1-3H3", "smiles": "CCOc1cccc(C(O)c2nc(OC)cc(OC)n2)c1NS(=O)(=O)C(F)F"}, {"compound_id": 3194115, "pref_name": "PERFLUORODODECANOIC ACID (PFDODA)", "inchikey": "CXGONMQFMIYUJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3433786, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL PROP-1-ENYL OXALATE", "inchikey": "UYKATCVZJTTXDK-FARCUNLSSA-N", "inchi": "InChI=1S/C18H11BrClF3N2O4/c1-2-7-28-16(26)17(27)29-9-25-14(10-3-5-11(20)6-4-10)12(8-24)13(19)15(25)18(21,22)23/h2-7H,9H2,1H3/b7-2+", "smiles": "C\\C=C\\OC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3252783, "pref_name": "2,2,3,5,6-PENTAFLUORO-5-(PENTAFLUOROETHOXY)-3,6-BIS(TRIFLUOROMETHYL)-1,4-DIOXANE", "inchikey": "FZTKCIWSVIVEKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F16O3/c9-1(3(11,12)13)6(20,21)25-2(10,4(14,15)16)8(24,26-1)27-7(22,23)5(17,18)19", "smiles": "FC(F)(F)C(F)(F)OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F"}, {"compound_id": 3240738, "pref_name": "4-(DIMETHYLAMINO)-3,5-XYLENOL", "inchikey": "GZPBVLUEICLBOA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO/c1-7-5-9(12)6-8(2)10(7)11(3)4/h5-6,12H,1-4H3", "smiles": "OC=1C=C(C(=C(C1)C)N(C)C)C"}, {"compound_id": 3442303, "pref_name": "1-PHENYL-3-BENZYLTHIO-4-CYANOPYRAZOLE-5-AMINOPROPYL ISOTHIOCYANATE", "inchikey": "KXIRRNNQYVSBIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N5S2/c22-14-19-20(24-13-7-12-23-16-27)26(18-10-5-2-6-11-18)25-21(19)28-15-17-8-3-1-4-9-17/h1-6,8-11,24H,7,12-13,15H2", "smiles": "S=C=NCCCNc1c(C#N)c(SCc2ccccc2)nn1c3ccccc3"}, {"compound_id": 3228923, "pref_name": "PHOSPHOHYDROXYPYRUVIC ACID", "inchikey": "LFLUCDOSQPJJBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)", "smiles": "OC(=O)C(=O)CO[P](O)(O)=O"}, {"compound_id": 3244154, "pref_name": "TRANS-4-(4-PROPYLCYCLOHEXYL)PHENYL TRANS-4-PENTYLCYCLOHEXANECARBOXYLATE", "inchikey": "OMSQZXMXTHHWJM-LFFJHNDFSA-N", "inchi": "InChI=1/C27H42O2/c1-3-5-6-8-22-11-15-25(16-12-22)27(28)29-26-19-17-24(18-20-26)23-13-9-21(7-4-2)10-14-23/h17-23,25H,3-16H2,1-2H3", "smiles": "O=C(OC1=CC=C(C=C1)C2CCC(CCC)CC2)C3CCC(CCCCC)CC3"}, {"compound_id": 3192856, "pref_name": "BENZOIC ACID, 3,3'-[(3-CARBOXY-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)METHYLENE]BIS[6-HYDROXY-, CALCIUM SALT (2:3)", "inchikey": "YQPZFVJSYBLBGW-UHFFFAOYSA-B", "inchi": "InChI=1S/4C22H14O9.9Ca/c4*23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;;;;;;;/h4*1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);;;;;;;;;/q;;;;9*+2/p-12", "smiles": "[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].OC1=CC=C(C=C1C([O-])=O)C(C1=CC=C(O)C(=C1)C([O-])=O)=C1C=CC(=O)C(=C1)C([O-])=O.OC1=CC=C(C=C1C([O-])=O)C(C1=CC=C(O)C(=C1)C([O-])=O)=C1C=CC(=O)C(=C1)C([O-])=O.OC1=CC=C(C=C1C([O-])=O)C(C1=CC=C(O)C(=C1)C([O-])=O)=C1C=CC(=O)C(=C1)C([O-])=O.OC1=CC=C(C=C1C([O-])=O)C(C1=CC=C(O)C(=C1)C([O-])=O)=C1C=CC(=O)C(=C1)C([O-])=O"}, {"compound_id": 3451174, "pref_name": "2-(2-((1H-INDOL-3-YL)METHYLENE)HYDRAZINYL)-N-(4-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)PHENYL)ACETAMIDE", "inchikey": "GXUGINGJMNGTNY-MBTHVWNTSA-N", "inchi": "InChI=1S/C26H22N6O2/c1-17-30-24-9-5-3-7-22(24)26(34)32(17)20-12-10-19(11-13-20)31-25(33)16-29-28-15-18-14-27-23-8-4-2-6-21(18)23/h2-15,27,29H,16H2,1H3,(H,31,33)/b28-15-", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(NC(=O)CN\\N=C/c4c[nH]c5ccccc45)cc3"}, {"compound_id": 3429545, "pref_name": "4, 5-TRANS-5-AMINO-1-(2-(BENZO[D][1,3]DIOXOL-5-YL)ETHYL)-4-(2, 4, 5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE ", "inchikey": "DIRIFWIKLRTNMB-DYVFJYSZSA-N", "inchi": "InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1", "smiles": "N[C@H]1CN(CCc2ccc3OCOc3c2)C(=O)C[C@@H]1c4cc(F)c(F)cc4F"}, {"compound_id": 3427135, "pref_name": "2-BUTYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "ZEUQXHJIQUQRPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6O2/c1-2-3-8-24-27-22-14-13-19(26(33)34)15-23(22)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15H,2-3,8,16H2,1H3,(H,33,34)(H,28,29,30,31)", "smiles": "CCCCc1nc2ccc(cc2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)C(=O)O"}, {"compound_id": 3210190, "pref_name": "PHTHALAMIDE", "inchikey": "NAYYNDKKHOIIOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)", "smiles": "NC(=O)c1c(cccc1)C(=O)N"}, {"compound_id": 3429232, "pref_name": "12-[2-(BENZYL-PROPYL-AMINO)-ETHYL]-2,3-DIMETHOXY-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE ", "inchikey": "XYRZFYWJJYQIPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H31N3O5/c1-19(2)33(17-20-8-6-5-7-9-20)10-11-34-30-23-14-28-29(39-18-38-28)15-25(23)32-16-24(30)21-12-26(36-3)27(37-4)13-22(21)31(34)35/h5-9,12-16,19H,10-11,17-18H2,1-4H3", "smiles": "COc1cc2C(=O)N(CCN(Cc3ccccc3)C(C)C)c4c(cnc5cc6OCOc6cc45)c2cc1OC"}, {"compound_id": 3241986, "pref_name": "2-ETHYL-2-(HYDROXYMETHYL)-1,3-PROPANEDIYL BIS(ISOOCTADECANOATE)", "inchikey": "PJWUKJVBQPWOBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H82O5/c1-6-42(35-43,36-46-40(44)33-29-25-21-17-13-9-7-11-15-19-23-27-31-38(2)3)37-47-41(45)34-30-26-22-18-14-10-8-12-16-20-24-28-32-39(4)5/h38-39,43H,6-37H2,1-5H3", "smiles": "CCC(CO)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3237521, "pref_name": "P-ETHOXYPHENYL ISOTHIOCYANATE", "inchikey": "REEKOMRZYJXXNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NOS/c1-2-11-9-5-3-8(4-6-9)10-7-12/h3-6H,2H2,1H3", "smiles": "CCOc1ccc(cc1)N=C=S"}, {"compound_id": 3234304, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-4-[[3-[(HYDROXYACETYL)AMINO]PHENYL]AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "QVPXAKZCTGSXNV-UHFFFAOYSA-M", "inchi": "InChI=1/C22H17N3O7S.Na/c23-20-16(33(30,31)32)9-15(24-11-4-3-5-12(8-11)25-17(27)10-26)18-19(20)22(29)14-7-2-1-6-13(14)21(18)28;/h1-9,24,26H,10,23H2,(H,25,27)(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC=4C=CC=C(C4)NC(=O)CO)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3223550, "pref_name": "DESLAKYLEBASTINE", "inchikey": "UAIVWKRILRHHTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O2/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-10H,4-5H2,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)CCC=O"}, {"compound_id": 3221486, "pref_name": "1-BENZYL-2-[(HYDROXYIMINO)METHYL]PYRIDINIUM CHLORIDE", "inchikey": "DMOUGVRKNQFSTB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12N2O.ClH/c16-14-10-13-8-4-5-9-15(13)11-12-6-2-1-3-7-12;/h1-10H,11H2;1H", "smiles": "[Cl-].ON=CC=1C=CC=C[N+]1CC=2C=CC=CC2"}, {"compound_id": 2125296, "pref_name": "SPIRAPRIL HYDROCHLORIDE", "inchikey": "CLDOLNORSLLQDI-OOAIBONUSA-N", "inchi": "InChI=1S/C22H30N2O5S2.ClH/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27;/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27);1H/t15-,17-,18-;/m0./s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2.Cl"}, {"compound_id": 3211165, "pref_name": "2-BUTENOIC ACID, 4-OXO-4-PHENYL-", "inchikey": "PLPDHGOODMBBGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6+", "smiles": "OC(=O)/C=C/C(=O)c1ccccc1"}, {"compound_id": 3208012, "pref_name": "ETHANONE, 1-(2-BENZOFURANYL)-", "inchikey": "YUTFQTAITWWGFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3", "smiles": "CC(=O)c1cc2c(o1)cccc2"}, {"compound_id": 3428057, "pref_name": "SID24779339 ", "inchikey": "AQDIORAYAFJBDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3", "smiles": "CN1CCN(CC1)c2oc3ccccc3n2"}, {"compound_id": 3444666, "pref_name": "3-[(3-ACETYLANILINO)METHYLIDENE]-8-METHYL-2H-PYRIDO[1,2-A]-PYRIMIDINE-2,4-DIONE", "inchikey": "CSWFKDXKOQTPCN-XNTDXEJSSA-N", "inchi": "InChI=1S/C18H15N3O3/c1-11-6-7-21-16(8-11)20-17(23)15(18(21)24)10-19-14-5-3-4-13(9-14)12(2)22/h3-10,19H,1-2H3/b15-10+", "smiles": "CC(=O)c1cccc(N\\C=C\\2/C(=O)N=C3C=C(C)C=CN3C2=O)c1"}, {"compound_id": 3255237, "pref_name": "2-ETHYL-N-PROPYLHEXYLAMINE", "inchikey": "HHPIHJIJYZUWKH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H25N/c1-4-6-7-8-9-12-10-11(3)5-2/h11-12H,4-10H2,1-3H3", "smiles": "N(CCCCCC)CC(C)CC"}, {"compound_id": 3445259, "pref_name": "2-(2-OXO-2-PHENYLETHYL)-5,6-DIMETHYL-2,3-DIHYDRO-BENZOIMIDAZOLE-1,3-DICARBOXYLIC ACID DIETHYL ESTER", "inchikey": "LNRQKCSJOGBEKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N2O5/c1-5-29-22(27)24-18-12-15(3)16(4)13-19(18)25(23(28)30-6-2)21(24)14-20(26)17-10-8-7-9-11-17/h7-13,21H,5-6,14H2,1-4H3", "smiles": "CCOC(=O)N1C(CC(=O)c2ccccc2)N(C(=O)OCC)c3cc(C)c(C)cc13"}, {"compound_id": 3456971, "pref_name": "1-(5-CHLORO-4-(4-CHLOROBENZYLOXY)-2-FLUOROPHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "OBBJYPQXMMRQBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2F3N3O2/c1-9-23-25(17(26)24(9)16(21)22)14-6-12(19)15(7-13(14)20)27-8-10-2-4-11(18)5-3-10/h2-7,16H,8H2,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(Cl)c(OCc3ccc(Cl)cc3)cc2F"}, {"compound_id": 3250919, "pref_name": "2-CHLORO-4-ISOCYANATO-1-(1-METHYLETHYL)BENZENE", "inchikey": "ATVMYSGNLDWVSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNO/c1-7(2)9-4-3-8(12-6-13)5-10(9)11/h3-5,7H,1-2H3", "smiles": "CC(C)c1c(Cl)cc(cc1)N=C=O"}, {"compound_id": 3231860, "pref_name": "BIS(3,5,5-TRIMETHYLHEXYL) PHTHALATE", "inchikey": "GDJOUZYAIHWDCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42O4/c1-19(17-25(3,4)5)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-20(2)18-26(6,7)8/h9-12,19-20H,13-18H2,1-8H3", "smiles": "CC(CCOC(=O)c1ccccc1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C"}, {"compound_id": 3441741, "pref_name": "1-(2-BROMO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-4-FLUOROPHENYL)-3-(4-CHLOROPHENYL)UREA", "inchikey": "NGCIXMMMUIXTBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12BrClF3N5O2/c1-8-25-27(17(29)26(8)15(21)22)14-7-13(11(18)6-12(14)20)24-16(28)23-10-4-2-9(19)3-5-10/h2-7,15H,1H3,(H2,23,24,28)", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(NC(=O)Nc3ccc(Cl)cc3)c(Br)cc2F"}, {"compound_id": 3248900, "pref_name": "FORMAMIDE, N,N-BIS(2-CYANOETHYL)-", "inchikey": "MYRFNYCEQURXPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O/c8-3-1-5-10(7-11)6-2-4-9/h7H,1-2,5-6H2", "smiles": "O=CN(CCC#N)CCC#N"}, {"compound_id": 3242977, "pref_name": "DISODIUM 3-HYDROXY-4-[(2-HYDROXY-4-METHYL-5-SULPHONATOPHENYL)METHYL]NAPHTHALENE-1-SULPHONATE", "inchikey": "ZLWSEHJPYPTSTH-UHFFFAOYSA-L", "inchi": "InChI=1/C18H16O8S2.2Na/c1-10-6-15(19)11(8-17(10)27(21,22)23)7-14-12-4-2-3-5-13(12)18(9-16(14)20)28(24,25)26;;/h2-6,8-9,19-20H,7H2,1H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C(=C2C=CC=CC21)CC=3C=C(C(=CC3O)C)S(=O)(=O)[O-]"}, {"compound_id": 3213179, "pref_name": "4-DIMETHYLAMINOANTIPYRINE", "inchikey": "RMMXTBMQSGEXHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3", "smiles": "c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1"}, {"compound_id": 3202067, "pref_name": "ENROFLOXACIN", "inchikey": "SPFYMRJSYKOXGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)", "smiles": "CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O"}, {"compound_id": 3216798, "pref_name": "11-(PERFLUOROOCTYL)UNDEC-10-ENOL", "inchikey": "MUCVGEGAZDOIDJ-CSKARUKUSA-N", "inchi": "InChI=1S/C19H21F17O/c20-12(21,10-8-6-4-2-1-3-5-7-9-11-37)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h8,10,37H,1-7,9,11H2/b10-8+", "smiles": "OCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3246655, "pref_name": "2,4-DIMETHYLPENTA-1,3-DIENE", "inchikey": "CMSUNVGIWAFNBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12/c1-6(2)5-7(3)4/h5H,1H2,2-4H3", "smiles": "CC(=CC(=C)C)C"}, {"compound_id": 3193001, "pref_name": "METHYL 3-(O-NITROPHENYL)PYRUVATE", "inchikey": "BJUFXOPELRQGNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO5/c1-16-10(13)9(12)6-7-4-2-3-5-8(7)11(14)15/h2-5H,6H2,1H3", "smiles": "O=C(OC)C(=O)CC=1C=CC=CC1[N+](=O)[O-]"}, {"compound_id": 3444438, "pref_name": "((4AS,8AS)-4-(4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)OCTAHYDROQUINOXALIN-1(2H)-YL)(5-METHOXYFURAN-2-YL)METHANONE HYDROCHLORIDE", "inchikey": "JYZGMCKAPNYCEI-QJHJCNPRSA-N", "inchi": "InChI=1S/C24H29N5O5.ClH/c1-31-19-12-14-15(13-20(19)32-2)26-24(27-22(14)25)29-11-10-28(16-6-4-5-7-17(16)29)23(30)18-8-9-21(33-3)34-18;/h8-9,12-13,16-17H,4-7,10-11H2,1-3H3,(H2,25,26,27);1H/t16-,17-;/m0./s1", "smiles": "Cl.COc1oc(cc1)C(=O)N2CCN([C@H]3CCCC[C@H]23)c4nc(N)c5cc(OC)c(OC)cc5n4"}, {"compound_id": 3193137, "pref_name": "SCOPOLETIN HYDROXY-GLUCURONIDE", "inchikey": "UTTLUAQBFYOVMO-JHZZJYKESA-N", "inchi": "InChI=1S/C16H16O10/c1-23-8-4-6-2-3-10(17)24-7(6)5-9(8)25-16-13(20)11(18)12(19)14(26-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1", "smiles": "COc1cc2ccc(=O)oc2cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3226264, "pref_name": "1-METHOXY-1-METHYL-3-PHENYLUREA", "inchikey": "NNEWRFHYQPTQKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c1-11(13-2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)", "smiles": "CON(C)C(=O)Nc1ccccc1"}, {"compound_id": 3448633, "pref_name": "(2-(2,4-DIFLUOROPHENYLIMINO)THIAZOLIDINE-4,4-DIYL)DIMETHANOL", "inchikey": "SNDLDFJEZXYFRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12F2N2O2S/c12-7-1-2-9(8(13)3-7)14-10-15-11(4-16,5-17)6-18-10/h1-3,16-17H,4-6H2,(H,14,15)", "smiles": "OCC1(CO)CS\\C(=N/c2ccc(F)cc2F)\\N1"}, {"compound_id": 3248799, "pref_name": "CGA 353042", "inchikey": "USIRMFOWPKXKII-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N3O/c1-7-3-8-2-6-4(7)5/h2-3H2,1H3,(H2,5,6)", "smiles": "CN1COCNC1=N"}, {"compound_id": 3434251, "pref_name": "4-CHLORO-N-(1-(4-CHLOROPHENYL)-2-HYDROXYETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "FICFPYHLVUIETO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17Cl2N3O2/c1-3-11-13(17)14(20(2)19-11)15(22)18-12(8-21)9-4-6-10(16)7-5-9/h4-7,12,21H,3,8H2,1-2H3,(H,18,22)", "smiles": "CCc1nn(C)c(C(=O)NC(CO)c2ccc(Cl)cc2)c1Cl"}, {"compound_id": 3430585, "pref_name": "3-(5-(4-METHOXYPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-(4-METHOXYSTYRYL)QUINAZOLIN-4(3H)-ONE ", "inchikey": "YMLUWSAKCWZSQO-CXUHLZMHSA-N", "inchi": "InChI=1S/C26H20N4O3S/c1-32-19-12-7-17(8-13-19)9-16-23-27-22-6-4-3-5-21(22)25(31)30(23)26-29-28-24(34-26)18-10-14-20(33-2)15-11-18/h3-16H,1-2H3/b16-9+", "smiles": "COc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4nnc(s4)c5ccc(OC)cc5)cc1"}, {"compound_id": 3213424, "pref_name": "4-AMINO-2,6-DINITROBENZOES\u00c3\u00a4URE", "inchikey": "HRBPUPBLMZFYBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O6/c8-3-1-4(9(13)14)6(7(11)12)5(2-3)10(15)16/h1-2H,8H2,(H,11,12)", "smiles": "Nc1cc(c(C(O)=O)c(c1)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3241021, "pref_name": "4H-DIBENZO[DE,G]QUINOLINE-2,9-DIOL, 5,6,6A,7-TETRAHYDRO-1,10-DIMETHOXY-6-METHYL-, (6AS)-", "inchikey": "LZJRNLRASBVRRX-ZDUSSCGKSA-N", "inchi": "InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1", "smiles": "COc1cc-2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c-2c34)cc1O"}, {"compound_id": 3238880, "pref_name": "MANNIFLAVANONE", "inchikey": "UKRJEVDCOVVSAB-BENTYHEHSA-N", "inchi": "InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27-,28+,29+/m0/s1", "smiles": "O[C@@H]1[C@H](Oc2c([C@@H]3[C@H](Oc4cc(O)cc(O)c4C3=O)c3cc(O)c(O)cc3)c(O)cc(O)c2C1=O)c1cc(O)c(O)cc1"}, {"compound_id": 3228476, "pref_name": "3-(1-PYRROLIDINYL)PROPIOPHENONE HYDROCHLORIDE", "inchikey": "AACQWMDCFMYTSE-UHFFFAOYSA-N", "smiles": "Cl.O=C(CCN1CCCC1)c1ccccc1"}, {"compound_id": 3452351, "pref_name": "2[2,6-DIMETHYLPHENYLIMINO]-5-(PYRIDINE-2-YLMETHYLIDENE)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "DPRKJABHESWPJA-UVTDQMKNSA-N", "inchi": "InChI=1S/C17H15N3OS/c1-11-6-5-7-12(2)15(11)19-17-20-16(21)14(22-17)10-13-8-3-4-9-18-13/h3-10H,1-2H3,(H,19,20,21)/b14-10-", "smiles": "Cc1cccc(C)c1\\N=C/2\\NC(=O)\\C(=C\\c3ccccn3)\\S2"}, {"compound_id": 3441959, "pref_name": "4-CHLORO-5-(1-(2,4-DIFLUOROBENZYL)-1H-INDOL-3-YL)OXAZOLE", "inchikey": "TWSXLOIYXNZCAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11ClF2N2O/c19-18-17(24-10-22-18)14-9-23(16-4-2-1-3-13(14)16)8-11-5-6-12(20)7-15(11)21/h1-7,9-10H,8H2", "smiles": "Fc1ccc(Cn2cc(c3ocnc3Cl)c4ccccc24)c(F)c1"}, {"compound_id": 3208537, "pref_name": "2,3-DIHYDROXYBENZOYLSERINE", "inchikey": "VDTYHTVHFIIEIL-LURJTMIESA-N", "inchi": "InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1", "smiles": "O=C(N[C@@H](CO)C(=O)O)c1cccc(O)c1O"}, {"compound_id": 2322353, "pref_name": "ARASERTACONAZOLE", "inchikey": "JLGKQTAYUIMGRK-IBGZPJMESA-N", "inchi": "InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/t19-/m0/s1", "smiles": "Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1"}, {"compound_id": 3237714, "pref_name": "1-[4-[(4-PHENOXYPHENYL)METHYL]THIAZOL-2-YL]PIPERAZINE MONOHYDROCHLORIDE", "inchikey": "BHLUGYODRPFQRG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21N3OS.ClH/c1-2-4-18(5-3-1)24-19-8-6-16(7-9-19)14-17-15-25-20(22-17)23-12-10-21-11-13-23;/h1-9,15,21H,10-14H2;1H", "smiles": "Cl.N1=C(SC=C1CC2=CC=C(OC=3C=CC=CC3)C=C2)N4CCNCC4"}, {"compound_id": 3202601, "pref_name": "COMBRETASTATIN A-4", "inchikey": "HVXBOLULGPECHP-AATRIKPKSA-N", "inchi": "InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5+", "smiles": "COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3219055, "pref_name": "2-ETHYLHEXYL BUTYRATE", "inchikey": "LFEQNZNCKDNGRM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-4-7-9-11(6-3)10-14-12(13)8-5-2/h11H,4-10H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CCC"}, {"compound_id": 3217943, "pref_name": "3-PROPOXYPROPIONONITRILE", "inchikey": "RBCSSAWYWYRREH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO/c1-2-5-8-6-3-4-7/h2-3,5-6H2,1H3", "smiles": "CCCOCCC#N"}, {"compound_id": 2123822, "pref_name": "ENALAPRILAT", "inchikey": "MZYVOFLIPYDBGD-MLZQUWKJSA-N", "inchi": "InChI=1S/C18H24N2O5.2H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);2*1H2/t12-,14-,15-;;/m0../s1", "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O"}, {"compound_id": 3446836, "pref_name": "BENZOIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER", "inchikey": "BSKHGVSVXPLKHJ-QUIJNWHWSA-N", "inchi": "InChI=1S/C33H24N2O7/c1-38-27-12-18(11-24-30(27)35-23-10-6-5-9-22(23)34-24)28-19-13-25-26(41-16-40-25)14-20(19)31(21-15-39-33(37)29(21)28)42-32(36)17-7-3-2-4-8-17/h2-14,21,28-29,31H,15-16H2,1H3/t21-,28+,29-,31+/m0/s1", "smiles": "COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](OC(=O)c6ccccc6)c7cc8OCOc8cc47"}, {"compound_id": 3252772, "pref_name": "2,5-DICHLOROPHENYL DICHLOROPHOSPHATE", "inchikey": "LYUNTJUPGQYMJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl4O2P/c7-4-1-2-5(8)6(3-4)12-13(9,10)11/h1-3H", "smiles": "Clc1cc(OP(=O)(Cl)Cl)c(Cl)cc1"}, {"compound_id": 3240435, "pref_name": "DOCOSANOIC ACID, BUTYL ESTER", "inchikey": "SLUTZBDOCDXRSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(27)28-25-6-4-2/h3-25H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCC"}, {"compound_id": 3250529, "pref_name": "(OCTADECANOATO-O)OXOALUMINIUM", "inchikey": "PKPWVTWTIKKOMC-UHFFFAOYSA-M", "inchi": "InChI=1/C18H36O2.Al.O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2-17H2,1H3,(H,19,20);;/q;+1;/p-1/rC18H35AlO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)22-19-21/h2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O[Al]=O"}, {"compound_id": 3208740, "pref_name": "2-METHYLBUT-3-EN-1-OL", "inchikey": "NVGOATMUHKIQQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3", "smiles": "CC(CO)C=C"}, {"compound_id": 3227476, "pref_name": "2,3-DIMETHOXY-5,6-DIMETHYL-P-BENZOQUINONE", "inchikey": "NOYQJVWDVBANHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-5-6(2)8(12)10(14-4)9(13-3)7(5)11/h1-4H3", "smiles": "CC1=C(C(=O)C(=C(C1=O)OC)OC)C"}, {"compound_id": 2126202, "pref_name": "CENERIMOD", "inchikey": "KJKKMMMRWISKRF-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1", "smiles": "CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CO"}, {"compound_id": 3427659, "pref_name": "INDOLE-3-ACETIC ACID", "inchikey": "SEOVTRFCIGRIMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)", "smiles": "OC(=O)Cc1c[nH]c2ccccc12"}, {"compound_id": 3238587, "pref_name": "N-(2-(3,4-DIETHOXYPHENYL)ETHYL)-2-(3,4-DIETHOXYPHENYL)ACETAMIDE", "inchikey": "WXWBNUBJVJKZAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33NO5/c1-5-27-20-11-9-18(15-22(20)29-7-3)13-14-25-24(26)17-19-10-12-21(28-6-2)23(16-19)30-8-4/h9-12,15-16H,5-8,13-14,17H2,1-4H3,(H,25,26)", "smiles": "CCOc1ccc(CC(=O)NCCc2cc(OCC)c(OCC)cc2)cc1OCC"}, {"compound_id": 3262375, "pref_name": "AZANATOR", "inchikey": "ALIOEEFZPKWPAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O/c1-20-11-8-13(9-12-20)17-14-5-2-3-7-16(14)21-18-15(17)6-4-10-19-18/h2-7,10H,8-9,11-12H2,1H3", "smiles": "CN1CCC(=C2c3c(Oc4c2cccn4)cccc3)CC1"}, {"compound_id": 3447628, "pref_name": "(3AR,6AS)-5-CYCLOHEXYLHEXAHYDROFURO[2,3-B]FURAN-2-YL ACETATE", "inchikey": "VURDWAJYJLFVEF-RYSNWHEDSA-N", "inchi": "InChI=1S/C14H22O4/c1-9(15)16-13-8-11-7-12(17-14(11)18-13)10-5-3-2-4-6-10/h10-14H,2-8H2,1H3/t11-,12?,13?,14+/m1/s1", "smiles": "CC(=O)OC1C[C@H]2CC(O[C@H]2O1)C3CCCCC3"}, {"compound_id": 3232871, "pref_name": "NITROUS ACID, OCTYL ESTER", "inchikey": "QPHJACNABSHDHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO2/c1-2-3-4-5-6-7-8-11-9-10/h2-8H2,1H3", "smiles": "CCCCCCCCON=O"}, {"compound_id": 3448301, "pref_name": "2-((2,4-DICHLOROPHENOXY)METHYL)-5-(2,4-DICHLOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "IJYIPQBHJMDROH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl4N2O2/c16-8-1-3-10(11(18)5-8)15-21-20-14(23-15)7-22-13-4-2-9(17)6-12(13)19/h1-6H,7H2", "smiles": "Clc1ccc(OCc2oc(nn2)c3ccc(Cl)cc3Cl)c(Cl)c1"}, {"compound_id": 3241332, "pref_name": "BENZYL NEODECANOATE", "inchikey": "YBWIAFJEJVDRGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-17(2,3)13-9-5-8-12-16(18)19-14-15-10-6-4-7-11-15/h4,6-7,10-11H,5,8-9,12-14H2,1-3H3", "smiles": "CC(C)(C)CCCCCC(=O)OCc1ccccc1"}, {"compound_id": 3260035, "pref_name": "METHYL \u00df-METHYLAZIRIDINE-1-PROPIONATE", "inchikey": "MHUKXKGWSSWCHA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO2/c1-6(8-3-4-8)5-7(9)10-2/h6H,3-5H2,1-2H3", "smiles": "O=C(OC)CC(N1CC1)C"}, {"compound_id": 3254390, "pref_name": "1-OXASPIRO(5.5)UNDECAN-2-ONE", "inchikey": "KRSNUDOGPSONQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c11-9-5-4-8-10(12-9)6-2-1-3-7-10/h1-8H2", "smiles": "O=C1CCCC2(CCCCC2)O1"}, {"compound_id": 3443733, "pref_name": "5-((2-(BENZYLTHIO)-4-CHLOROTHIAZOL-5-YL)METHYLENE)-3-(4-BROMOBENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "PFCYHBOJGPYZBR-YVLHZVERSA-N", "inchi": "InChI=1S/C21H14BrClN2O2S3/c22-15-8-6-13(7-9-15)11-25-19(26)17(30-21(25)27)10-16-18(23)24-20(29-16)28-12-14-4-2-1-3-5-14/h1-10H,11-12H2/b17-10-", "smiles": "Clc1nc(SCc2ccccc2)sc1\\C=C\\3/SC(=O)N(Cc4ccc(Br)cc4)C3=O"}, {"compound_id": 2125935, "pref_name": "BELOTECAN", "inchikey": "LNHWXBUNXOXMRL-VWLOTQADSA-N", "inchi": "InChI=1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/t25-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C"}, {"compound_id": 3252266, "pref_name": "3-[[3-(AMINOMETHYL)-3,5,5-TRIMETHYLCYCLOHEXYL]AMINO]-2-HYDROXYPROPYL 2-METHYL-2-NONYLUNDECANOATE", "inchikey": "OYOPDZOHRMVDMG-UHFFFAOYSA-N", "inchi": "InChI=1/C34H68N2O3/c1-7-9-11-13-15-17-19-21-34(6,22-20-18-16-14-12-10-8-2)31(38)39-26-30(37)25-36-29-23-32(3,4)27-33(5,24-29)28-35/h29-30,36-37H,7-28,35H2,1-6H3", "smiles": "O=C(OCC(O)CNC1CC(C)(C)CC(C)(CN)C1)C(C)(CCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3228179, "pref_name": "ENDO-(\u00b1)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ISOBUTYRATE", "inchikey": "KRKIAJBQOUBNSE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h9-11H,6-8H2,1-5H3", "smiles": "O=C(OC1CC2CCC1(C)C2(C)C)C(C)C"}, {"compound_id": 2123496, "pref_name": "CLOFAZIMINE", "inchikey": "WDQPAMHFFCXSNU-BGABXYSRSA-N", "inchi": "InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+", "smiles": "CC(C)/N=c1\\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1"}, {"compound_id": 3210913, "pref_name": "4-VINYLCYCLOHEXENE", "inchikey": "BBDKZWKEPDTENS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2", "smiles": "C=CC1CCC=CC1"}, {"compound_id": 3209572, "pref_name": "2-BROMO-6\u00df-FLUORO-17,21-DIHYDROXYPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "MCBUGZFLZRBBKP-GZVJLHMWSA-N", "inchi": "InChI=1/C25H28BrFO6/c1-13(28)32-12-22(31)25(33-14(2)29)8-6-17-15-9-20(27)18-10-21(30)19(26)11-23(18,3)16(15)5-7-24(17,25)4/h5,10-11,15,17,20H,6-9,12H2,1-4H3", "smiles": "O=C1C=C2C(F)CC3C(=CCC4(C)C3CCC4(OC(=O)C)C(=O)COC(=O)C)C2(C=C1Br)C"}, {"compound_id": 3443835, "pref_name": "(E)-1-(2,4-DICHLOROPHENYL)-2-(3-CHLOROPHENYL)ETHENE", "inchikey": "YUPUIJFLXQRPAQ-SNAWJCMRSA-N", "inchi": "InChI=1S/C14H9Cl3/c15-12-3-1-2-10(8-12)4-5-11-6-7-13(16)9-14(11)17/h1-9H/b5-4+", "smiles": "Clc1cccc(\\C=C\\c2ccc(Cl)cc2Cl)c1"}, {"compound_id": 3428612, "pref_name": "HEXADECANOIC ACID ALLYL ESTER", "inchikey": "HAFZJTKIBGEQKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-4-2/h4H,2-3,5-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC=C"}, {"compound_id": 3214822, "pref_name": "ICOFUNGIPEN", "inchikey": "RKOUGZGFAYMUIO-RITPCOANSA-N", "inchi": "InChI=1S/C7H11NO2/c1-4-2-5(7(9)10)6(8)3-4/h5-6H,1-3,8H2,(H,9,10)/t5-,6+/m1/s1", "smiles": "N[C@H]1CC(=C)C[C@H]1C(O)=O"}, {"compound_id": 3433960, "pref_name": "1-PHENYL-3-METHYL-5-(4-FLUOROPHENYLTHIO)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-5-YLMETHYL)ETHER", "inchikey": "BQJGZBZQHDAKJS-MZJWZYIUSA-N", "inchi": "InChI=1S/C23H18ClFN4OS/c1-16-21(14-27-30-15-17-7-12-22(24)26-13-17)23(31-20-10-8-18(25)9-11-20)29(28-16)19-5-3-2-4-6-19/h2-14H,15H2,1H3/b27-14+", "smiles": "Cc1nn(c(Sc2ccc(F)cc2)c1\\C=N\\OCc3ccc(Cl)nc3)c4ccccc4"}, {"compound_id": 3441774, "pref_name": "2,5-BIS(4-CHLOROANILINO)-3,6-DICHLORO-1,4-BENZOQUINONE ", "inchikey": "FLNHWDJABIAAFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10Cl4N2O2/c19-9-1-5-11(6-2-9)23-15-13(21)18(26)16(14(22)17(15)25)24-12-7-3-10(20)4-8-12/h1-8,23-24H", "smiles": "ClC1=C(Nc2ccc(Cl)cc2)C(=O)C(=C(Nc3ccc(Cl)cc3)C1=O)Cl"}, {"compound_id": 3234135, "pref_name": "1,3,2-DIOXAPHOSPHORINANE, 2,2'-[(2,5-DIMETHYL-1,4-PHENYLENE)BIS(METHYLENE)]BIS[5,5-DIMETHYL-, 2,2'-DIOXIDE", "inchikey": "WXXIZSXQJRYHCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O6P2/c1-15-7-18(10-28(22)25-13-20(5,6)14-26-28)16(2)8-17(15)9-27(21)23-11-19(3,4)12-24-27/h7-8H,9-14H2,1-6H3", "smiles": "Cc1cc(CP2(=O)OCC(C)(C)CO2)c(C)cc1CP1(=O)OCC(C)(C)CO1"}, {"compound_id": 3222848, "pref_name": "SOLANOCAPSINE", "inchikey": "ZPTJKUUQUDRHTL-QAQRTNARSA-N", "inchi": "InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1", "smiles": "C[C@@H]1C[C@]2([C@@H]([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)NC1)O"}, {"compound_id": 3254947, "pref_name": "1,4-PENTADIEN-3-ONE, 1,5-DIPHENYL-", "inchikey": "WMKGGPCROCCUDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+", "smiles": "O=C(/C=C/c1ccccc1)/C=C/c1ccccc1"}, {"compound_id": 3459768, "pref_name": "(1-PHENYL-3-(THIOPHEN-3-YL)-1H-PYRAZOL-4-YL)(4-PHENYLPIPERAZIN-1-YL)METHANONE", "inchikey": "LGHIDDBQJIXRIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4OS/c29-24(27-14-12-26(13-15-27)20-7-3-1-4-8-20)22-17-28(21-9-5-2-6-10-21)25-23(22)19-11-16-30-18-19/h1-11,16-18H,12-15H2", "smiles": "O=C(N1CCN(CC1)c2ccccc2)c3cn(nc3c4ccsc4)c5ccccc5"}, {"compound_id": 3438621, "pref_name": "1-BIPHENYLYL-3-(4''-FLUORO)-2-PROPEN-1-ONE", "inchikey": "COFYPPRPNNDDRN-OVCLIPMQSA-N", "inchi": "InChI=1S/C21H15FO/c22-20-13-6-16(7-14-20)8-15-21(23)19-11-9-18(10-12-19)17-4-2-1-3-5-17/h1-15H/b15-8+", "smiles": "Fc1ccc(\\C=C\\C(=O)c2ccc(cc2)c3ccccc3)cc1"}, {"compound_id": 3228186, "pref_name": "2,4-D-METHYL", "inchikey": "HWIGZMADSFQMOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2O3/c1-13-9(12)5-14-8-3-2-6(10)4-7(8)11/h2-4H,5H2,1H3", "smiles": "COC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3213360, "pref_name": "2-PROPYL METHYLPHOSPHONOCHLORIDATE", "inchikey": "RHAHLPAWJVKXAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10ClO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3", "smiles": "CC(C)O[P](C)(Cl)=O"}, {"compound_id": 3441971, "pref_name": "1-(3-(4-BROMOOXAZOL-5-YL)-1H-INDOL-1-YL)-2-CHLOROPROPAN-1-ONE", "inchikey": "IOMWISAUIDOFGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrClN2O2/c1-8(16)14(19)18-6-10(12-13(15)17-7-20-12)9-4-2-3-5-11(9)18/h2-8H,1H3", "smiles": "CC(Cl)C(=O)n1cc(c2ocnc2Br)c3ccccc13"}, {"compound_id": 2322106, "pref_name": "PIRENZEPINE", "inchikey": "RMHMFHUVIITRHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)", "smiles": "CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1"}, {"compound_id": 3251070, "pref_name": "QUINAZOSIN", "inchikey": "HSIPLPKNLDWHSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N5O2/c1-4-5-21-6-8-22(9-7-21)17-19-13-11-15(24-3)14(23-2)10-12(13)16(18)20-17/h4,10-11H,1,5-9H2,2-3H3,(H2,18,19,20)", "smiles": "COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)CC=C"}, {"compound_id": 3458088, "pref_name": "2-(1-((DIETHYLAMINO)METHYL)-2-OXOINDOLIN-3-YLIDENE)-N-P-TOLYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "CENUASQFWXXKKE-FCDQGJHFSA-N", "inchi": "InChI=1S/C21H25N5OS/c1-4-25(5-2)14-26-18-9-7-6-8-17(18)19(20(26)27)23-24-21(28)22-16-12-10-15(3)11-13-16/h6-13H,4-5,14H2,1-3H3,(H2,22,24,28)/b23-19+", "smiles": "CCN(CC)CN1C(=O)\\C(=N\\NC(=S)Nc2ccc(C)cc2)\\c3ccccc13"}, {"compound_id": 3427648, "pref_name": "{1-[(S)-4-(BENZENESULFONYL-METHYL-AMINO)-3-PHENYL-BUTYL]-PIPERIDIN-4-YL}-ETHYL-CARBAMIC ACID BENZYL ESTER ", "inchikey": "ZXGGAWLLOZVQTA-GDLZYMKVSA-N", "inchi": "InChI=1S/C32H41N3O4S/c1-3-35(32(36)39-26-27-13-7-4-8-14-27)30-20-23-34(24-21-30)22-19-29(28-15-9-5-10-16-28)25-33(2)40(37,38)31-17-11-6-12-18-31/h4-18,29-30H,3,19-26H2,1-2H3/t29-/m1/s1", "smiles": "CCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OCc4ccccc4"}, {"compound_id": 3453430, "pref_name": "3,7-DIMETHYLOCT-6-ENYL 3-(2,4-DICHLOROPHENYL)ACRYLATE", "inchikey": "SNWMJHMXNWYHRU-CSKARUKUSA-N", "inchi": "InChI=1S/C19H24Cl2O2/c1-14(2)5-4-6-15(3)11-12-23-19(22)10-8-16-7-9-17(20)13-18(16)21/h5,7-10,13,15H,4,6,11-12H2,1-3H3/b10-8+", "smiles": "CC(CCOC(=O)\\C=C\\c1ccc(Cl)cc1Cl)CCC=C(C)C"}, {"compound_id": 3222896, "pref_name": "1-BENZYL-4-(P-TOLYL)PIPERIDIN-4-OL HYDROCHLORIDE", "inchikey": "JGTVXUARRNPJEE-UHFFFAOYSA-N", "inchi": "InChI=1/C19H23NO.ClH/c1-16-7-9-18(10-8-16)19(21)11-13-20(14-12-19)15-17-5-3-2-4-6-17;/h2-10,21H,11-15H2,1H3;1H", "smiles": "Cl.OC1(C2=CC=C(C=C2)C)CCN(CC=3C=CC=CC3)CC1"}, {"compound_id": 3202658, "pref_name": "A,A,A-TRIFLUORO-2-(2-IODOETHYL)TOLUENE", "inchikey": "HIPIOCUVIHLDIP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8F3I/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4H,5-6H2", "smiles": "FC(F)(F)C=1C=CC=CC1CCI"}, {"compound_id": 3255264, "pref_name": "1,2-DICHLORO-2-METHYLPROPANE", "inchikey": "OQPNDCHKFIHPBY-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Cl2/c1-4(2,6)3-5/h3H2,1-2H3", "smiles": "ClCC(Cl)(C)C"}, {"compound_id": 2124007, "pref_name": "FLUDARABINE PHOSPHATE", "inchikey": "GIUYCYHIANZCFB-FJFJXFQQSA-N", "inchi": "InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1", "smiles": "Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3238343, "pref_name": "SILICA, HYDRATE", "inchikey": "LRCFXGAMWKDGLA-UHFFFAOYSA-N", "inchi": "InChI=1S/O2Si.H2O/c1-3-2;/h;1H2", "smiles": "O.O=[Si]=O"}, {"compound_id": 3445327, "pref_name": "ETHYL 4-(2-(BENZYLAMINO)ETHOXY)-3-METHYLBENZOFURAN-2-CARBOXYLATE", "inchikey": "GZZFXOFYLRMFLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO4/c1-3-24-21(23)20-15(2)19-17(10-7-11-18(19)26-20)25-13-12-22-14-16-8-5-4-6-9-16/h4-11,22H,3,12-14H2,1-2H3", "smiles": "CCOC(=O)c1oc2cccc(OCCNCc3ccccc3)c2c1C"}, {"compound_id": 3229085, "pref_name": "HEXADECYL ACETOACETATE", "inchikey": "QJADJIMJRBMECI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-20(22)18-19(2)21/h3-18H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CC(=O)C"}, {"compound_id": 3434796, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL 4-CHLOROBENZOATE", "inchikey": "BIZZERGEAFVSJH-PLMTUMEDSA-N", "inchi": "InChI=1S/C21H19ClO5/c1-12-16(26-19(23)13-3-5-15(22)6-4-13)7-9-21(2)17(12)20(24)27-18(21)14-8-10-25-11-14/h3-6,8,10-11,16,18H,7,9H2,1-2H3/t16-,18+,21-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)c4ccc(Cl)cc4"}, {"compound_id": 3433734, "pref_name": "(E)-HEX-2-EN-1-OL ", "inchikey": "ZCHHRLHTBGRGOT-SNAWJCMRSA-N", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+", "smiles": "CCC\\C=C\\CO"}, {"compound_id": 3430156, "pref_name": "2-(2-(2-ISOPROPYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "MJIIPSLUFIIPRT-GYHWCHFESA-N", "inchi": "InChI=1S/C22H25N3O2S/c1-15(2)19-7-5-6-8-20(19)24-22-25(3)17(14-28-22)13-21(26)23-16-9-11-18(27-4)12-10-16/h5-12,14-15H,13H2,1-4H3,(H,23,26)/b24-22-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3ccccc3C(C)C)\\N2C)cc1"}, {"compound_id": 3210262, "pref_name": "METHYL VALERATE", "inchikey": "HNBDRPTVWVGKBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3", "smiles": "CCCCC(=O)OC"}, {"compound_id": 3451648, "pref_name": "(R)-2-((2S,3S,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-3-(4-METHOXYPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "XGQQYZSDVDRTLL-JSFFLRCESA-N", "inchi": "InChI=1S/C15H19NO6S/c1-21-9-4-2-8(3-5-9)16-11(18)7-23-15(16)14-13(20)12(19)10(6-17)22-14/h2-5,10,12-15,17,19-20H,6-7H2,1H3/t10-,12-,13+,14+,15-/m1/s1", "smiles": "COc1ccc(cc1)N2[C@H](SCC2=O)[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O"}, {"compound_id": 3427997, "pref_name": "[[(5-BROMO-2-PYRIDINYL)AMINO]METHYLENE]-1,1-BISPHOSPHONATE ", "inchikey": "QMTRPEYMFKONLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9BrN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)", "smiles": "OP(=O)(O)C(Nc1ccc(Br)cn1)P(=O)(O)O"}, {"compound_id": 3436622, "pref_name": "(3-BROMO-2-HYDROXY-4,6-DIMETHOXYPHENYL)(2-FLUROPHENYL)METHANONE", "inchikey": "AWQFYWYWEJFPCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12BrFO4/c1-20-10-7-11(21-2)13(16)15(19)12(10)14(18)8-5-3-4-6-9(8)17/h3-7,19H,1-2H3", "smiles": "COc1cc(OC)c(C(=O)c2ccccc2F)c(O)c1Br"}, {"compound_id": 3217562, "pref_name": "P-HYDROXYBROPIRIMINE", "inchikey": "BPQDHWHENINUML-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrN3O2/c11-7-8(13-10(12)14-9(7)16)5-1-3-6(15)4-2-5/h1-4,15H,(H3,12,13,14,16)", "smiles": "c1cc(ccc1c1c(c(=O)[nH]c(=N)[nH]1)Br)O"}, {"compound_id": 3220290, "pref_name": "3-METHOXY-4-NITROBENZYL ALCOHOL", "inchikey": "AADYWCBPJZAJNU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9NO4/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-4,10H,5H2,1H3", "smiles": "O=[N+]([O-])C1=CC=C(C=C1OC)CO"}, {"compound_id": 3204663, "pref_name": "PHOSPHONIC ACID, [3-[ETHYL[(HEPTADECAFLUOROOCTYL)SULFONYL]AMINO]PROPYL]-, DIETHYL ESTER", "inchikey": "CGWCDHWSHVIYSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21F17NO5PS/c1-4-35(8-7-9-41(36,39-5-2)40-6-3)42(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h4-9H2,1-3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC[P](=O)(OCC)OCC)C"}, {"compound_id": 3193837, "pref_name": "AC 601", "inchikey": "YFLRYAVDPKONNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c12-6-7-14-10(13)11-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)", "smiles": "OCCOC(=O)NCc1ccccc1"}, {"compound_id": 3442513, "pref_name": "4,6,7-TRIMETHYL-2H-CHROMEN-2-ONE", "inchikey": "RYGXMOYSSBNDQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O2/c1-7-4-10-9(3)6-12(13)14-11(10)5-8(7)2/h4-6H,1-3H3", "smiles": "CC1=CC(=O)Oc2cc(C)c(C)cc12"}, {"compound_id": 3439712, "pref_name": "4-(2-METHOXYBENZYLIDENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE", "inchikey": "KZYVSBDKGIWJCC-DEDYPNTBSA-N", "inchi": "InChI=1S/C19H19N3O2/c1-14-18(20-13-15-9-7-8-12-17(15)24-3)19(23)22(21(14)2)16-10-5-4-6-11-16/h4-13H,1-3H3/b20-13+", "smiles": "COc1ccccc1\\C=N\\C2=C(C)N(C)N(C2=O)c3ccccc3"}, {"compound_id": 3437074, "pref_name": "7-CHLORO-4-((TETRAHYDROFURAN-2-YL)METHYL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "RGTRBEVUMOSNNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClNO3/c14-9-3-4-11-12(6-9)18-8-13(16)15(11)7-10-2-1-5-17-10/h3-4,6,10H,1-2,5,7-8H2", "smiles": "Clc1ccc2N(CC3CCCO3)C(=O)COc2c1"}, {"compound_id": 3228628, "pref_name": "BENZO[B]PERYLENE", "inchikey": "UXDAAYMFPFYGMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-9-17-16(6-1)14-22-21-11-4-8-15-7-3-10-19(23(15)21)20-13-5-12-18(17)24(20)22/h1-14H", "smiles": "C1=CC=C2C(=C1)C=C1C3=CC=CC4=C3C(=CC=C4)C3=C1C2=CC=C3"}, {"compound_id": 3227608, "pref_name": "6-METHYL-20-OXOPREGNA-5,16-DIEN-3-\u00df-YL ACETATE", "inchikey": "FIFCOJHNNZMPQU-BQGSHDAWSA-N", "inchi": "InChI=1/C24H34O3/c1-14-12-18-20-7-6-19(15(2)25)23(20,4)11-9-21(18)24(5)10-8-17(13-22(14)24)27-16(3)26/h6,17-18,20-21H,7-13H2,1-5H3", "smiles": "O=C(OC1CC2=C(C)CC3C4CC=C(C(=O)C)C4(C)CCC3C2(C)CC1)C"}, {"compound_id": 3202422, "pref_name": "D-GLUCITOL TETRAKIS(BROMOACETATE)", "inchikey": "HZOMKZKBWQCUDU-QYOFDKIESA-N", "inchi": "InChI=1S/C14H18Br4O10/c15-1-9(21)25-6-8(26-10(22)2-16)14(28-12(24)4-18)13(7(20)5-19)27-11(23)3-17/h7-8,13-14,19-20H,1-6H2/t7-,8+,13-,14-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](OC(=O)CBr)[C@H](OC(=O)CBr)[C@H](COC(=O)CBr)OC(=O)CBr"}, {"compound_id": 3227437, "pref_name": "1-[4-[4-(5-HYDROXYPYRIMIDIN-2-YL)PIPERAZIN-1-YL]BUTYL]-4,4-DIMETHYLPIPERIDINE-2,6-DIONE", "inchikey": "FPIFDKJZXXMJRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N5O3/c1-19(2)11-16(26)24(17(27)12-19)6-4-3-5-22-7-9-23(10-8-22)18-20-13-15(25)14-21-18/h13-14,25H,3-12H2,1-2H3", "smiles": "CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ncc(cn2)O)C(=O)C1"}, {"compound_id": 2133331, "pref_name": "TRIAPINE", "inchikey": "XMYKNCNAZKMVQN-NYYWCZLTSA-N", "inchi": "InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)/b11-4+", "smiles": "NC(=S)N/N=C/c1ncccc1N"}, {"compound_id": 3442629, "pref_name": "5-(4-(3-(4-(4-HYDROXYPHENOXY)-2-PROPYLPHENOXY)PROPOXY)PHENYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "CBZFDXUHVIJIMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27NO6S/c1-2-4-19-17-23(34-22-11-7-20(29)8-12-22)13-14-24(19)33-16-3-15-32-21-9-5-18(6-10-21)25-26(30)28-27(31)35-25/h5-14,17,25,29H,2-4,15-16H2,1H3,(H,28,30,31)", "smiles": "CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 3437116, "pref_name": "1-(1-(2,2-DIMETHYLCHROMAN-6-YL)NON-2-YNYL)PIPERIDINE", "inchikey": "WPCDCGVOUALWLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37NO/c1-4-5-6-7-8-10-13-23(26-18-11-9-12-19-26)21-14-15-24-22(20-21)16-17-25(2,3)27-24/h14-15,20,23H,4-9,11-12,16-19H2,1-3H3", "smiles": "CCCCCCC#CC(N1CCCCC1)c2ccc3OC(C)(C)CCc3c2"}, {"compound_id": 3256270, "pref_name": "ETHYL 2,2-DIMETHYLCYCLOPROPANECARBOXYLATE", "inchikey": "OMQDMPAJKBUQSL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-4-10-7(9)6-5-8(6,2)3/h6H,4-5H2,1-3H3", "smiles": "O=C(OCC)C1CC1(C)C"}, {"compound_id": 2122938, "pref_name": "ALTRETAMINE", "inchikey": "UUVWYPNAQBNQJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3", "smiles": "CN(C)c1nc(N(C)C)nc(N(C)C)n1"}, {"compound_id": 3460682, "pref_name": "2-METHOXY-5-(4-OXOCHROMAN-2-YL)PHENYL PHENYLCARBAMATE", "inchikey": "TUGHRGUMQAZDCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO5/c1-27-20-12-11-15(21-14-18(25)17-9-5-6-10-19(17)28-21)13-22(20)29-23(26)24-16-7-3-2-4-8-16/h2-13,21H,14H2,1H3,(H,24,26)", "smiles": "COc1ccc(cc1OC(=O)Nc2ccccc2)C3CC(=O)c4ccccc4O3"}, {"compound_id": 3239959, "pref_name": "1,3,2-DIOXAPHOSPHORINANE, 5,5-DIMETHYL-2-(2,4,6-TRIMETHYLPHENOXY)-", "inchikey": "XEYLUTQJFIWOBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21O3P/c1-10-6-11(2)13(12(3)7-10)17-18-15-8-14(4,5)9-16-18/h6-7H,8-9H2,1-5H3", "smiles": "Cc1cc(C)c(OP2OCC(C)(C)CO2)c(C)c1"}, {"compound_id": 3437080, "pref_name": "6-CHLORO-4-CYCLOHEXYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "VCZSVEADKOCBBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClNO2/c15-10-6-7-13-12(8-10)16(14(17)9-18-13)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2", "smiles": "Clc1ccc2OCC(=O)N(C3CCCCC3)c2c1"}, {"compound_id": 3207892, "pref_name": "SULFOSULFURON", "inchikey": "RBSXHDIPCIWOMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)", "smiles": "CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1"}, {"compound_id": 3216851, "pref_name": "(+)-1,7,7-TRIMETHYL-3-(PHENYLMETHYLENE)BICYCLO[2.2.1]HEPTAN-2-ONE", "inchikey": "OIQXFRANQVWXJF-LIQNAMIISA-N", "inchi": "InChI=1S/C17H20O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/b13-11-/t14-,17+/m1/s1", "smiles": "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=Cc3ccccc3"}, {"compound_id": 3197151, "pref_name": "2-BUTENAMIDE, N-[2-(2-OXO-1-IMIDAZOLIDINYL)ETHYL]-", "inchikey": "VCBCPCANDXGMPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3O2/c1-2-3-8(13)10-4-6-12-7-5-11-9(12)14/h2-3H,4-7H2,1H3,(H,10,13)(H,11,14)/b3-2+", "smiles": "C/C=C/C(=O)NCCN1CCNC1=O"}, {"compound_id": 3200627, "pref_name": "10-UNDECENOIC ACID, 4-METHYLPHENYL ESTER", "inchikey": "JBSXTRRQRUQNQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O2/c1-3-4-5-6-7-8-9-10-11-18(19)20-17-14-12-16(2)13-15-17/h3,12-15H,1,4-11H2,2H3", "smiles": "Cc1ccc(OC(=O)CCCCCCCCC=C)cc1"}, {"compound_id": 3210019, "pref_name": "SULFONAMIDES, C4-8-ALKANE, PERFLUORO, N-ETHYL-N-(HYDROXYETHYL), REACTION PRODUCTS WITH 1,1'-METHYLENEBIS[4-ISOCYANATOBENZENE]", "inchikey": "NZFJKENHQWURBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H30F18N4O8S2/c1-3-52(62(56,57)30(46,47)26(36,37)24(32,33)28(40,41)42)13-15-60-22(54)50-20-9-5-18(6-10-20)17-19-7-11-21(12-8-19)51-23(55)61-16-14-53(4-2)63(58,59)31(48,49)27(38,39)25(34,35)29(43,44)45/h5-12H,3-4,13-17H2,1-2H3,(H,50,54)(H,51,55)", "smiles": "CCN(CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3206413, "pref_name": "N-3-THIENYLGLYCINE", "inchikey": "VJQOUHZVZWHSNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2S/c8-6(9)3-7-5-1-2-10-4-5/h1-2,4,7H,3H2,(H,8,9)", "smiles": "OC(=O)CNc1cscc1"}, {"compound_id": 3223487, "pref_name": "HYDROGEN SULFIDE", "inchikey": "RWSOTUBLDIXVET-UHFFFAOYSA-N", "inchi": "InChI=1S/H2S/h1H2", "smiles": "S"}, {"compound_id": 3236071, "pref_name": "N,N,N',N'-TETRAKIS(2-HYDROXYETHYL)MALONAMIDE", "inchikey": "OBMJJTQPNCMCGX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22N2O6/c14-5-1-12(2-6-15)10(18)9-11(19)13(3-7-16)4-8-17/h14-17H,1-9H2", "smiles": "O=C(N(CCO)CCO)CC(=O)N(CCO)CCO"}, {"compound_id": 3446015, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL 3-METHYLBENZOATE", "inchikey": "DWGSIBDRIRFYKD-JBTWBBNCSA-N", "inchi": "InChI=1S/C48H53NO14/c1-25-15-14-20-31(21-25)43(56)62-41-39-46(7,33(52)22-34-47(39,24-59-34)63-28(4)51)40(54)38(60-27(3)50)35-26(2)32(23-48(41,58)45(35,5)6)61-44(57)37(53)36(29-16-10-8-11-17-29)49-42(55)30-18-12-9-13-19-30/h8-21,32-34,36-39,41,52-53,58H,22-24H2,1-7H3,(H,49,55)/t32-,33-,34+,36-,37+,38+,39-,41-,46+,47-,48+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(C)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3448268, "pref_name": "5-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-2-METHYLTHIO-1,3,4-THIADIAZOLE", "inchikey": "KSHSBEYOVQRNIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN4S2/c1-4-5-6(10)7(14(2)13-5)8-11-12-9(15-3)16-8/h4H2,1-3H3", "smiles": "CCc1nn(C)c(c1Cl)c2nnc(SC)s2"}, {"compound_id": 3200232, "pref_name": "N-METHYLCARBAMIC ACID, ETHYL ESTER", "inchikey": "SURZCVYFPAXNGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)", "smiles": "CCOC(=O)NC"}, {"compound_id": 3261842, "pref_name": "N-(4-CHLORO-2-METHYLPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "SHTFMUPUBYXPCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClNO5P/c1-11-8-14(19)6-7-16(11)20-18(21)15-9-12-4-2-3-5-13(12)10-17(15)25-26(22,23)24/h2-10H,1H3,(H,20,21)(H2,22,23,24)", "smiles": "Cc1cc(Cl)ccc1NC(=O)c1cc2c(cccc2)cc1OP(=O)(O)O"}, {"compound_id": 3216504, "pref_name": "2-(PHENYLAZO)-1H-IMIDAZOLE", "inchikey": "IWKTVWFSQDLTHC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8N4/c1-2-4-8(5-3-1)12-13-9-10-6-7-11-9/h1-7H,(H,10,11)", "smiles": "c1ccccc1N=Nc2nccn2"}, {"compound_id": 3435305, "pref_name": "3-(3,4,6-TRICHLORO-2-NITROPHENYL)THIOPHENE", "inchikey": "SZEMHSJINCYBLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl3NO2S/c11-6-3-7(12)9(13)10(14(15)16)8(6)5-1-2-17-4-5/h1-4H", "smiles": "[O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1c2ccsc2"}, {"compound_id": 3238044, "pref_name": "CYCLOBUTYL PHENYL KETONE", "inchikey": "MVEBDOSCXOQNAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O/c12-11(10-7-4-8-10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2", "smiles": "O=C(C1CCC1)c1ccccc1"}, {"compound_id": 2319868, "pref_name": "OLEANDRIN", "inchikey": "JLPDBLFIVFSOCC-XYXFTTADSA-N", "inchi": "InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1", "smiles": "CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O"}, {"compound_id": 3205291, "pref_name": "PROPANENITRILE, 3-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL](2-HYDROXYETHYL)AMINO]-", "inchikey": "FTGDWORKLZCBFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2N5O3/c1-12-9-13(24(7-8-26)6-2-5-21)3-4-17(12)22-23-18-15(19)10-14(25(27)28)11-16(18)20/h3-4,9-11,26H,2,6-8H2,1H3", "smiles": "Cc1c(ccc(c1)N(CCO)CCC#N)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3440951, "pref_name": "12-ACETYL-5-FLUORO-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "IIFAMTMPPGYMSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13FN4O2/c1-8(20)19-11-6-14(2,18-13(19)17-7-16)21-12-5-9(15)3-4-10(11)12/h3-5,11H,6H2,1-2H3,(H,17,18)", "smiles": "CC(=O)N1C2CC(C)(N/C/1=N\\C#N)Oc3cc(F)ccc23"}, {"compound_id": 3435604, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "DQPOXRNUQFUIPT-HIXSDJFHSA-N", "inchi": "InChI=1S/C21H22N4O3/c1-22-21(26)20(24-27-3)17-12-8-7-11-16(17)14-28-19-13-18(23-25(19)2)15-9-5-4-6-10-15/h4-13H,14H2,1-3H3,(H,22,26)/b24-20+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(nn2C)c3ccccc3"}, {"compound_id": 3233487, "pref_name": "UNDECAN-4-ONE", "inchikey": "NBSLHMOSERBUOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-3-5-6-7-8-10-11(12)9-4-2/h3-10H2,1-2H3", "smiles": "CCCCCCCC(=O)CCC"}, {"compound_id": 3253003, "pref_name": "5-(TRIFLUOROMETHYL)PYRIDIN-2(1H)-ONE", "inchikey": "BYRJSCNPUHYZQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-5(11)10-3-4/h1-3H,(H,10,11)", "smiles": "C1=CC(=O)NC=C1C(F)(F)F"}, {"compound_id": 3430808, "pref_name": "CANADINE", "inchikey": "VZTUIEROBZXUFA-INIZCTEOSA-N", "inchi": "InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1", "smiles": "COc1ccc2C[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC"}, {"compound_id": 3250272, "pref_name": "C15 ALCOHOL, 2 EO, 6 PO", "inchikey": "VDPLOAWRPKYPPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H76O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-40-26-32(2)42-28-34(4)44-30-36(6)46-31-37(7)45-29-35(5)43-27-33(3)41-25-24-39-23-21-38/h32-38H,8-31H2,1-7H3", "smiles": "CCCCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCO)C)C"}, {"compound_id": 3253659, "pref_name": "1-(CHLOROMETHYL)-4-(DICHLOROMETHYL)BENZENE", "inchikey": "VQJFMEVGEQWOFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,8H,5H2", "smiles": "ClCc1ccc(cc1)C(Cl)Cl"}, {"compound_id": 3226001, "pref_name": "6-CHLORO-2-PICOLINE", "inchikey": "GXZDYRYYNXYPMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClN/c1-5-3-2-4-6(7)8-5/h2-4H,1H3", "smiles": "Cc1nc(Cl)ccc1"}, {"compound_id": 3210622, "pref_name": "\u00d3XIDO DE ZIRCONIO.", "inchikey": "RVTZCBVAJQQJTK-UHFFFAOYSA-N", "inchi": "InChI=1S/2O.Zr/q2*-2;+4", "smiles": "[O--].[O--].[Zr+4]"}, {"compound_id": 3194691, "pref_name": "MESITYLENE-2-SULPHONOHYDRAZIDE", "inchikey": "JQUBKTQDNVZHIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O2S/c1-6-4-7(2)9(8(3)5-6)14(12,13)11-10/h4-5,11H,10H2,1-3H3", "smiles": "Cc1cc(C)c(c(C)c1)S(=O)(=O)NN"}, {"compound_id": 3206756, "pref_name": "BENZENEMETHANESULFONYL FLUORIDE", "inchikey": "YBYRMVIVWMBXKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "FS(=O)(=O)Cc1ccccc1"}, {"compound_id": 3233578, "pref_name": "2,5-DIBROMOADIPIC ACID", "inchikey": "KABAKEOYQZKPBA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8Br2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)", "smiles": "O=C(O)C(Br)CCC(Br)C(=O)O"}, {"compound_id": 3432781, "pref_name": "SID448895 ", "inchikey": "RGVUJGWQEVQKSO-VAWYXSNFSA-N", "inchi": "InChI=1S/C17H17NO/c1-13-7-6-8-14(2)17(13)18-16(19)12-11-15-9-4-3-5-10-15/h3-12H,1-2H3,(H,18,19)/b12-11+", "smiles": "Cc1cccc(C)c1NC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3245638, "pref_name": "DODECANEDINITRILE", "inchikey": "AVQYXBDAZWIFTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-10H2", "smiles": "N#CCCCCCCCCCCC#N"}, {"compound_id": 3213753, "pref_name": "DESMOPRESSIN", "inchikey": "NFLWUMRGJYTJIN-PNIOQBSNSA-N", "inchi": "InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1", "smiles": "NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CCSSCC(NC(=O)C(CC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O"}, {"compound_id": 3252994, "pref_name": "4-CHLORO-2-TETRADECYLPHENOL", "inchikey": "VKSJURFRQSREMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-17-19(21)15-16-20(18)22/h15-17,22H,2-14H2,1H3", "smiles": "CCCCCCCCCCCCCCc1c(O)ccc(Cl)c1"}, {"compound_id": 3237883, "pref_name": "DODECANAMIDE, N-(3-AMINOPROPYL)-", "inchikey": "FTRKNUBBAPIZMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32N2O/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16/h2-14,16H2,1H3,(H,17,18)", "smiles": "CCCCCCCCCCCC(=O)NCCCN"}, {"compound_id": 3223902, "pref_name": "(HEPTADECAFLUOROOCTYL)(PHENYL)IODANIUM TRIFLUOROMETHANESULFONATE", "inchikey": "LQSJCHNACSIGQK-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H5F17I/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)32-6-4-2-1-3-5-6/h1-5H/q+1", "smiles": "[O-]S(=O)(=O)C(F)(F)F.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[I+]C1=CC=CC=C1"}, {"compound_id": 3217723, "pref_name": "1-ETHOXY-1,3-DIMETHOXYDODECANE", "inchikey": "JWANSQVVYWAKTI-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34O3/c1-5-7-8-9-10-11-12-13-15(17-3)14-16(18-4)19-6-2/h15-16H,5-14H2,1-4H3", "smiles": "O(C)C(OCC)CC(OC)CCCCCCCCC"}, {"compound_id": 3220079, "pref_name": "ALLOMYCIN", "inchikey": "HDNVYHWHCVTDIV-ZENIWSRCSA-N", "inchi": "InChI=1S/C29H42N6O9/c1-15-19(44-26-24(38)23(37)22(34(4)5)16(2)43-26)10-11-21(42-15)35-13-12-20(33-28(35)41)32-25(39)17-6-8-18(9-7-17)31-27(40)29(3,30)14-36/h6-9,12-13,15-16,19,21-24,26,36-38H,10-11,14,30H2,1-5H3,(H,31,40)(H,32,33,39,41)/t15-,16-,19+,21-,22-,23+,24-,26-,29+/m1/s1", "smiles": "C[C@@H]1[C@H](CC[C@@H](O1)n2ccc(nc2=O)NC(=O)c3ccc(cc3)NC(=O)[C@](C)(CO)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)N(C)C)O)O"}, {"compound_id": 3208344, "pref_name": "3',4'-DIHYDROXY-2-(ISOPROPYLAMINO)BUTYROPHENONE", "inchikey": "NHSSSPKMGHYPKB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,14-16H,4H2,1-3H3", "smiles": "O=C(C1=CC=C(O)C(O)=C1)C(NC(C)C)CC"}, {"compound_id": 3200810, "pref_name": "1-CYCLOHEXYL-4-NITROBENZENE", "inchikey": "FUVKJYZTELKRRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C1CCCCC1"}, {"compound_id": 3432171, "pref_name": "KOLAVENIC ACID", "inchikey": "NLVMTSRTOGOFQD-MWRQYBNOSA-N", "inchi": "InChI=1S/C20H32O2/c1-14(13-18(21)22)9-11-19(4)16(3)10-12-20(5)15(2)7-6-8-17(19)20/h7,13,16-17H,6,8-12H2,1-5H3,(H,21,22)/b14-13+/t16-,17-,19+,20+/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)CC\\C(=C\\C(=O)O)\\C"}, {"compound_id": 3250015, "pref_name": "2,4,6-TRIBROMOPHENYL ACETATE", "inchikey": "SLENHFBXWIEZCY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5Br3O2/c1-4(12)13-8-6(10)2-5(9)3-7(8)11/h2-3H,1H3", "smiles": "O=C(OC=1C(Br)=CC(Br)=CC1Br)C"}, {"compound_id": 3445167, "pref_name": "N'-(4-(4-CHLOROPHENYL)-3-(2,4-DIMETHOXYPHENYL)THIAZOL-2(3H)-YLIDENE)-4-HYDROXYBENZOHYDRAZIDE", "inchikey": "MIVXEUXMEZMVSZ-PNHLSOANSA-N", "inchi": "InChI=1S/C24H20ClN3O4S/c1-31-19-11-12-20(22(13-19)32-2)28-21(15-3-7-17(25)8-4-15)14-33-24(28)27-26-23(30)16-5-9-18(29)10-6-16/h3-14,29H,1-2H3,(H,26,30)/b27-24-", "smiles": "COc1ccc(N2\\C(=N\\NC(=O)c3ccc(O)cc3)\\SC=C2c4ccc(Cl)cc4)c(OC)c1"}, {"compound_id": 3240490, "pref_name": "LAURYL GALLATE", "inchikey": "RPWFJAMTCNSJKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3", "smiles": "CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3195508, "pref_name": "SPIROSTAN-3-YL HEXOPYRANOSYL-(1-&GT", "inchikey": "DEXBUPZUMRUNGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-37(55)39(62-41-36(54)34(52)32(50)28(16-47)59-41)38(29(17-48)60-42)61-40-35(53)33(51)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3", "smiles": "C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)OC1"}, {"compound_id": 3197222, "pref_name": "5-(ETHYLSULPHONYL)-4-NITRO-O-ANISIC ACID", "inchikey": "NCMKWHOWUUZOFU-UHFFFAOYSA-N", "inchi": 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"MNRZEZJMFKPCHG-LTCKWSDVSA-N", "inchi": "InChI=1S/C13H14BrN3O.2ClH/c14-10-3-1-2-9(4-10)5-13(18)12(15)6-11-7-16-8-17-11;;/h1-4,7-8,12H,5-6,15H2,(H,16,17);2*1H/t12-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc2cccc(Br)c2"}, {"compound_id": 3246447, "pref_name": "1-(4-PIPERIDYL)ACETONE HYDROCHLORIDE", "inchikey": "HFRVRAMDPDHUSH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO.ClH/c1-7(10)6-8-2-4-9-5-3-8;/h8-9H,2-6H2,1H3;1H", "smiles": "Cl.O=C(C)CC1CCNCC1"}, {"compound_id": 3442736, "pref_name": "3-(3-ACETYLPHENYL)-6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-1-(4-METHOXYBENZYL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "QLHUZGIRNMFNHT-ZXYCDMBPSA-N", "inchi": "InChI=1S/C34H36N2O8/c1-21(37)24-11-8-12-25(17-24)36-28(38)18-27(35(33(36)39)19-22-13-15-26(40-4)16-14-22)29-30(41-20-23-9-6-5-7-10-23)31-32(42-29)44-34(2,3)43-31/h5-17,27,29-32H,18-20H2,1-4H3/t27?,29-,30+,31-,32-/m1/s1", "smiles": "COc1ccc(CN2C(CC(=O)N(C2=O)c3cccc(c3)C(=O)C)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OCc6ccccc6)cc1"}, {"compound_id": 2321444, "pref_name": "PANTOTHENIC ACID", "inchikey": "GHOKWGTUZJEAQD-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1", "smiles": "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O"}, {"compound_id": 3193132, "pref_name": "CEFETAMET", "inchikey": "MQLRYUCJDNBWMV-GHXIOONMSA-N", "inchi": "InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1", "smiles": "CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O"}, {"compound_id": 3218253, "pref_name": "PROPYLENE DIDECANOATE", "inchikey": "NFIHXTUNNGIYRF-UHFFFAOYSA-N", "inchi": "InChI=1/C23H44O4/c1-4-6-8-10-12-14-16-18-22(24)26-20-21(3)27-23(25)19-17-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CCCCCCCCC)C)CCCCCCCCC"}, {"compound_id": 3438130, "pref_name": "1-AMINO-5-PHENYL-12-(PYRROLIDIN-1-YL)-5,6,8,9,10,11,12,12A-OCTAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPIN-6-ONE", "inchikey": "LDTHFEOZWKFNBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N6O/c22-19-17-18-16(25-11-6-7-12-25)10-4-5-13-26(18)21(28)27(20(17)24-14-23-19)15-8-2-1-3-9-15/h1-3,8-9,14,16,18H,4-7,10-13H2,(H2,22,23,24)", "smiles": "Nc1ncnc2N(C(=O)N3CCCCC(C3c12)N4CCCC4)c5ccccc5"}, {"compound_id": 3441035, "pref_name": "RAC-ETHYL 3-(2-BROMOPHENYL)-3-HYDROXYPROPANOATE", "inchikey": "CNVCSNOZVFMDDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13BrO3/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6,10,13H,2,7H2,1H3", "smiles": "CCOC(=O)CC(O)c1ccccc1Br"}, {"compound_id": 3206160, "pref_name": "P-SULPHAMOYLBENZAMIDE", "inchikey": "MWFFIRCXGDGFQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O3S/c8-7(10)5-1-3-6(4-2-5)13(9,11)12/h1-4H,(H2,8,10)(H2,9,11,12)", "smiles": "NC(=O)c1ccc(cc1)S(=O)(=O)N"}, {"compound_id": 3456429, "pref_name": "1,1,1-TRIFLUORO-3-(PHENETHYLSULFONYL)PROPAN-2-ONE", "inchikey": "RUOIQKCECXXONY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3O3S/c12-11(13,14)10(15)8-18(16,17)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2", "smiles": "FC(F)(F)C(=O)CS(=O)(=O)CCc1ccccc1"}, {"compound_id": 3252851, "pref_name": "1,2-DIPHENYLETHANE-1,2-DIOL", "inchikey": "IHPDTPWNFBQHEB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H", "smiles": "OC(C=1C=CC=CC1)C(O)C=2C=CC=CC2"}, {"compound_id": 3244042, "pref_name": "C14 ALCOHOL, PREDOMINATELY LINEAR 24 EO", "inchikey": "HRHOMJBDSIBWHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C62H126O25/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-64-17-19-66-21-23-68-25-27-70-29-31-72-33-35-74-37-39-76-41-43-78-45-47-80-49-51-82-53-55-84-57-59-86-61-62-87-60-58-85-56-54-83-52-50-81-48-46-79-44-42-77-40-38-75-36-34-73-32-30-71-28-26-69-24-22-67-20-18-65-16-14-63/h63H,2-62H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3239072, "pref_name": "CARBON TETRAFLUORIDE", "inchikey": "TXEYQDLBPFQVAA-UHFFFAOYSA-N", "inchi": "InChI=1/CF4/c2-1(3,4)5", "smiles": "FC(F)(F)F"}, {"compound_id": 3198139, "pref_name": "PIPERIDINE, 1-DODECYL-", "inchikey": "BHDDSIBLLZQKRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H35N/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h2-17H2,1H3", "smiles": "CCCCCCCCCCCCN1CCCCC1"}, {"compound_id": 3427980, "pref_name": "2-(4-CHLORO-5-METHYLSULFANYL-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYL-TETRAHYDRO-FURAN-3,4-DIOL ", "inchikey": "GFGFBPLBDBDSPS-JJNLEZRASA-N", "inchi": "InChI=1S/C12H14ClN3O3S/c1-5-8(17)9(18)12(19-5)16-3-6(20-2)7-10(13)14-4-15-11(7)16/h3-5,8-9,12,17-18H,1-2H3/t5-,8-,9-,12-/m1/s1", "smiles": "CSc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c3ncnc(Cl)c13"}, {"compound_id": 3240788, "pref_name": "PIPOXIZINE", "inchikey": "SCMPXORBOTWFTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO3/c26-16-18-28-20-19-27-17-15-25-13-11-23(12-14-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,26H,11-20H2", "smiles": "OCCOCCOCCN1CCC(CC1)=C(c2ccccc2)c3ccccc3"}, {"compound_id": 3212045, "pref_name": "2-ETHYLOCTANOIC ACID", "inchikey": "DMUXSGAKEXSNGN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-3-5-6-7-8-9(4-2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)", "smiles": "O=C(O)C(CC)CCCCCC"}, {"compound_id": 3196240, "pref_name": "1,4-BIS(1-METHYLETHENYL)BENZENE", "inchikey": "ZENYUPUKNXGVDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-8H,1,3H2,2,4H3", "smiles": "CC(=C)c1ccc(cc1)C(=C)C"}, {"compound_id": 3253190, "pref_name": "PERYLO(1,12-BCD)THIOPHENE", "inchikey": "BBANANIMTSEOOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10S/c1-3-11-7-9-15-19-17(11)13(5-1)14-6-2-4-12-8-10-16(21-15)20(19)18(12)14/h1-10H", "smiles": "s1c2c3c4c1ccc1c4c(ccc1)c1cccc(cc2)c31"}, {"compound_id": 3217552, "pref_name": "5-BUTYLPYRIMIDINE-2,4,6-TRIAMINE", "inchikey": "WEKKOIATWTXXBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N5/c1-2-3-4-5-6(9)12-8(11)13-7(5)10/h2-4H2,1H3,(H6,9,10,11,12,13)", "smiles": "CCCCc1c(N)nc(N)nc1N"}, {"compound_id": 3207815, "pref_name": "AMINES, TALLOW, 1+3 EO (R=H)", "inchikey": "HVXWKUZPLLCYDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO4/c10-3-1-9-2-5-12-7-8-13-6-4-11/h9-11H,1-8H2", "smiles": "OCCNCCOCCOCCO"}, {"compound_id": 2128146, "pref_name": "SB-705498", "inchikey": "JYILLRHXRVTRSH-GFCCVEGCSA-N", "inchi": "InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1", "smiles": "O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1"}, {"compound_id": 3439124, "pref_name": "(4-TERT-BUTYL-PHENYL)-(1-CYCLOPROPYL-3-BUT-ENYL)-AMINE", "inchikey": "NYWCLJFUPYRAHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N/c1-5-6-16(13-7-8-13)18-15-11-9-14(10-12-15)17(2,3)4/h5,9-13,16,18H,1,6-8H2,2-4H3", "smiles": "CC(C)(C)c1ccc(NC(CC=C)C2CC2)cc1"}, {"compound_id": 3255862, "pref_name": "4-TERT-BUTYLBENZYLAMINE", "inchikey": "MPWSRGAWRAYBJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8,12H2,1-3H3", "smiles": "CC(C)(C)c1ccc(CN)cc1"}, {"compound_id": 3248967, "pref_name": "2-MONOSTEAROYLGLYCEROL", "inchikey": "YQEMORVAKMFKLG-UHFFFAOYSA-N", "inchi": "InChI=1/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO"}, {"compound_id": 3223729, "pref_name": "TIENOPRAMINE", "inchikey": "JFAOODCMLJZILM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2S/c1-18(2)11-5-12-19-15-7-4-3-6-14(15)8-9-17-16(19)10-13-20-17/h3-4,6-10,13H,5,11-12H2,1-2H3", "smiles": "CN(C)CCCN1c2ccsc2C=Cc3ccccc13"}, {"compound_id": 3252610, "pref_name": "1,1,2-TRICHLORO-3,3,3-TRIFLUOROPROPENE", "inchikey": "QSSVZVNYQIGOJR-UHFFFAOYSA-N", "inchi": "InChI=1/C3Cl3F3/c4-1(2(5)6)3(7,8)9", "smiles": "FC(F)(F)C(Cl)=C(Cl)Cl"}, {"compound_id": 2126867, "pref_name": "GLYCERIN", "inchikey": "PEDCQBHIVMGVHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2", "smiles": "OCC(O)CO"}, {"compound_id": 3226312, "pref_name": "AMMONIUM CUMENESULPHONATE", "inchikey": "LUAVFCBYZUMYCE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O3S.H3N/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);1H3", "smiles": "[NH4+].CC(C)c1ccccc1S(=O)(=O)[O-]"}, {"compound_id": 3459465, "pref_name": "2-(3-METHOXYPHENYL)-5-NITRO-1H-BENZIMIDAZOLE", "inchikey": "XOQUUEKXJRFABJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O3/c1-20-11-4-2-3-9(7-11)14-15-12-6-5-10(17(18)19)8-13(12)16-14/h2-8H,1H3,(H,15,16)", "smiles": "COc1cccc(c1)c2nc3cc(ccc3[nH]2)[N+](=O)[O-]"}, {"compound_id": 3431078, "pref_name": "4-(6-(2-METHOXYETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE", "inchikey": "JODYSDJXVCGOTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N5O/c1-22-9-8-18-15-6-7-16-19-11-14(21(16)20-15)13-4-2-12(10-17)3-5-13/h2-7,11H,8-9H2,1H3,(H,18,20)", "smiles": "COCCNc1ccc2ncc(c3ccc(cc3)C#N)n2n1"}, {"compound_id": 3240847, "pref_name": "3,4-DIMETHYL-1,2-CYCLOPENTANEDIONE", "inchikey": "WGAVDEVFJDQIMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3", "smiles": "CC1CC(=O)C(=O)C1C"}, {"compound_id": 3208170, "pref_name": "1-(1-NAPHTHYLAZO)-2-NAPHTHOL", "inchikey": "CYZWPZHRSZNWLS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14N2O/c23-19-13-12-15-7-2-4-10-17(15)20(19)22-21-18-11-5-8-14-6-1-3-9-16(14)18/h1-13,23H", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=CC=CC=4C=CC=CC34"}, {"compound_id": 3442799, "pref_name": "DELPHINIDIN-3-GALACTOSIDE", "inchikey": "ZJWIIMLSNZOCBP-KUEIVTECSA-N", "inchi": "InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17+,18+,19-,21?;/m1./s1", "smiles": "[Cl-].OC[C@H]1OC(Oc2cc3c(O)cc(O)cc3[o+]c2c4cc(O)c(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3452437, "pref_name": "5-GUANYLHYDRAZONE-6-[7-(DIETHYLAMINO)-2-OXO-2H-CHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-[N-(DIMETHYLAMINOMETHINO)]SULFONAMIDE", "inchikey": "OOMQXBZSLPZFHO-KOZSXFMUSA-N", "inchi": "InChI=1S/C22H26N10O4S2/c1-5-31(6-2)14-8-7-13-9-15(19(33)36-17(13)10-14)18-16(11-25-28-20(23)24)32-21(27-18)37-22(29-32)38(34,35)26-12-30(3)4/h7-12H,5-6H2,1-4H3,(H4,23,24,28)/b25-11+,26-12+", "smiles": "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4sc(nn4c3\\C=N\\NC(=N)N)S(=O)(=O)\\N=C\\N(C)C"}, {"compound_id": 3258292, "pref_name": "1,8-DIAZABICYCLO[5.4.0]UNDEC-7-ENE", "inchikey": "GQHTUMJGOHRCHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2", "smiles": "C1CN=C2CCCCCN2C1"}, {"compound_id": 3240863, "pref_name": "BIS[5-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULFONIC ACID]", "inchikey": "LHEVLMRYPUXYKU-CYYJNZCTSA-N", "inchi": "InChI=1S/C19H13ClN8O10S2/c20-17-23-18(21)25-19(24-17)22-11-6-9(39(33,34)35)3-7-4-13(40(36,37)38)15(16(30)14(7)11)27-26-10-5-8(28(31)32)1-2-12(10)29/h1-6,29-30H,(H,33,34,35)(H,36,37,38)(H3,21,22,23,24,25)/b27-26+", "smiles": "Nc1nc(Cl)nc(Nc2cc(cc3cc(c(N=Nc4cc(ccc4O)[N+]([O-])=O)c(O)c23)S(O)(=O)=O)S(O)(=O)=O)n1"}, {"compound_id": 2324716, "pref_name": "ANAPRAZOLE SODIUM", "inchikey": "LHPWFLYRYFEIBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N2O4S.Na/c1-14-16(5-3-6-19(14)26-9-4-8-25-2)13-28(24)21-22-17-11-15-7-10-27-20(15)12-18(17)23-21;/h3,5-6,11-12H,4,7-10,13H2,1-2H3;/q-1;+1", "smiles": "COCCCOc1cccc(C[S+]([O-])c2nc3cc4c(cc3[n-]2)OCC4)c1C.[Na+]"}, {"compound_id": 3230282, "pref_name": "ETHANONE, 2-CHLORO-1-(1-CHLOROCYCLOPROPYL)-", "inchikey": "VHHGLRZRRBYTNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6Cl2O/c6-3-4(8)5(7)1-2-5/h1-3H2", "smiles": "ClCC(=O)C1(Cl)CC1"}, {"compound_id": 3211782, "pref_name": "N-DODECYL-N-METHYLANILINE", "inchikey": "GOJIVVWJAXAPGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33N/c1-3-4-5-6-7-8-9-10-11-15-18-20(2)19-16-13-12-14-17-19/h12-14,16-17H,3-11,15,18H2,1-2H3", "smiles": "CCCCCCCCCCCCN(C)c1ccccc1"}, {"compound_id": 3460881, "pref_name": "TRANS-DODECYL-3-PHENYLPROP-2-ENOATE", "inchikey": "DWQJNTGUXHNSPT-ISLYRVAYSA-N", "inchi": "InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-14-19-23-21(22)18-17-20-15-12-11-13-16-20/h11-13,15-18H,2-10,14,19H2,1H3/b18-17+", "smiles": "CCCCCCCCCCCCOC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 2128696, "pref_name": "VOSAROXIN", "inchikey": "XZAFZXJXZHRNAQ-STQMWFEESA-N", "inchi": "InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1", "smiles": "CN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1OC"}, {"compound_id": 3200249, "pref_name": "(2S,3S,4S,5R)-6-[4-(5-ETHYL-2,4,6-TRIOXO-1,3-DIAZINAN-5-YL)PHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "RQTUXVFRLKPUJG-ZAOAHOKWSA-N", "inchi": "InChI=1S/C18H20N2O10/c1-2-18(15(26)19-17(28)20-16(18)27)7-3-5-8(6-4-7)29-14-11(23)9(21)10(22)12(30-14)13(24)25/h3-6,9-12,14,21-23H,2H2,1H3,(H,24,25)(H2,19,20,26,27,28)/t9-,10-,11+,12-,14?/m0/s1", "smiles": "CCC1(c2ccc(cc2)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C(=NC(=O)N=C1O)O"}, {"compound_id": 3198329, "pref_name": "1H-XANTHENO[2,1,9-DEF]ISOQUINOLINE-1,3(2H)-DIONE, 2-[[[[4,6-BIS[BIS(METHOXYMETHYL)AMINO]-1,3,5-TRIAZIN-2-YL](METHOXYMETHYL)AMINO]METHYL]AMINO]-9-METHOXY-", "inchikey": "MNURKULVBXOAGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H38N8O9/c1-44-15-38(31-35-32(39(16-45-2)17-46-3)37-33(36-31)40(18-47-4)19-48-5)14-34-41-29(42)22-9-8-21-24-13-20(49-6)7-11-25(24)50-26-12-10-23(30(41)43)27(22)28(21)26/h7-13,34H,14-19H2,1-6H3", "smiles": "COCN(CNn1c(=O)c2ccc3oc4c(cc(OC)cc4)c4c3c2c(cc4)c1=O)c1nc(nc(n1)N(COC)COC)N(COC)COC"}, {"compound_id": 3261049, "pref_name": "3-(2-BROMOETHYL)-2,7-DIMETHYL-4H-PYRIDO(1,2-A)PYRIMIDIN-4-ONE", "inchikey": "FPEHIWWVZSYTKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13BrN2O/c1-8-3-4-11-14-9(2)10(5-6-13)12(16)15(11)7-8/h3-4,7H,5-6H2,1-2H3", "smiles": "Cc1cn2c(=O)c(CCBr)c(C)nc2cc1"}, {"compound_id": 3223867, "pref_name": "3,6,9,12,15-PENTAOXABICYCLO[15.3.1]HENICOSA-1(21),17,19-TRIENE", "inchikey": "CCTXQZRVMJXSIR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O5/c1-2-15-12-16(3-1)14-21-11-9-19-7-5-17-4-6-18-8-10-20-13-15/h1-3,12H,4-11,13-14H2", "smiles": "O1CC2=CC=CC(=C2)COCCOCCOCCOCC1"}, {"compound_id": 3253955, "pref_name": "3-ETHOXYBENZONITRILE", "inchikey": "PFNAUBYHTWDKBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-2-11-9-5-3-4-8(6-9)7-10/h3-6H,2H2,1H3", "smiles": "CCOc1cc(ccc1)C#N"}, {"compound_id": 3239371, "pref_name": "TRIISOPENTYL CITRATE", "inchikey": "ZGJMYWFCNCIEFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H38O7/c1-15(2)7-10-26-18(22)13-21(25,20(24)28-12-9-17(5)6)14-19(23)27-11-8-16(3)4/h15-17,25H,7-14H2,1-6H3", "smiles": "CC(C)CCOC(=O)CC(O)(CC(=O)OCCC(C)C)C(=O)OCCC(C)C"}, {"compound_id": 3240723, "pref_name": "METHYLENEDISALICYLIC ACID", "inchikey": "SWHSXWLSBBYLGM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12O6/c16-14(17)10-5-1-3-7-12(10)20-9-21-13-8-4-2-6-11(13)15(18)19/h1-8H,9H2,(H,16,17)(H,18,19)", "smiles": "O=C(O)C=1C=CC=CC1OCOC=2C=CC=CC2C(=O)O"}, {"compound_id": 3242835, "pref_name": "2-CHLORO-N,N-DIETHYLPROPIONAMIDE", "inchikey": "WORKHWHULFDZDE-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H14ClNO/c1-4-9(5-2)7(10)6(3)8/h6H,4-5H2,1-3H3/t6-/m0/s1", "smiles": "CCN(CC)C(=O)C(C)Cl"}, {"compound_id": 3215948, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, ESTER WITH 2,2'-(OXYBIS(METHYLENE))BIS(2-(HYDROXYMETHYL)-1,3-PROPANEDIOL)", "inchikey": "ARLZPYTZGIRZMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O8/c1-11(2)12(20)22-10-14(6-18,7-19)9-21-8-13(3-15,4-16)5-17/h15-19H,1,3-10H2,2H3", "smiles": "CC(=C)C(=O)OCC(CO)(CO)COCC(CO)(CO)CO"}, {"compound_id": 3241097, "pref_name": "URUSHIOL IV (C15:3)", "inchikey": "IYROWZYPEIMDDN-XTUOKWOTSA-N", "smiles": "C/C=CC=CC/C=CCCCCCCCC1=C(C(=CC=C1)O)O"}, {"compound_id": 3449479, "pref_name": "(+)-(R)-1-(3,4-DIFLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "XNUCBRBPDHIQSN-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H14F2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-12-7-8-13(16)14(17)9-12/h2-10H,1H3,(H2,18,19,20)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccc(F)c(F)c1)c2ccccc2"}, {"compound_id": 3435676, "pref_name": "4-BENZYL-8-CHLORO-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE", "inchikey": "QEUVLQCEJCXYQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNOS/c16-12-7-4-8-13-15(12)19-10-14(18)17(13)9-11-5-2-1-3-6-11/h1-8H,9-10H2", "smiles": "Clc1cccc2N(Cc3ccccc3)C(=O)CSc12"}, {"compound_id": 3237559, "pref_name": "1-HYDROXY-4-((4-(2-HYDROXYETHOXY)PHENYL)AMINO)ANTHRAQUINONE", "inchikey": "PJXKPELBCKOKJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17NO5/c24-11-12-28-14-7-5-13(6-8-14)23-17-9-10-18(25)20-19(17)21(26)15-3-1-2-4-16(15)22(20)27/h1-10,23-25H,11-12H2", "smiles": "OCCOc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(O)cc2)cc1"}, {"compound_id": 3230256, "pref_name": "N-METHYL-3,4- DIHYDROXYAMPHETAMINE", "inchikey": "NTCPGTZTPGFNOM-SSDOTTSWSA-N", "inchi": "InChI=1S/C10H15NO2/c1-7(11-2)5-8-3-4-9(12)10(13)6-8/h3-4,6-7,11-13H,5H2,1-2H3/t7-/m1/s1", "smiles": "C[C@H](Cc1ccc(c(c1)O)O)NC"}, {"compound_id": 3446441, "pref_name": "5-PHENYL-7-(2-(PIPERAZIN-1-YL)ETHYL)-1,8-NAPHTHYRIDIN-2-AMINE", "inchikey": "NDZWYDXLZYFLOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5/c21-19-7-6-17-18(15-4-2-1-3-5-15)14-16(23-20(17)24-19)8-11-25-12-9-22-10-13-25/h1-7,14,22H,8-13H2,(H2,21,23,24)", "smiles": "Nc1ccc2c(cc(CCN3CCNCC3)nc2n1)c4ccccc4"}, {"compound_id": 3233570, "pref_name": "TRISODIUM 5-[[5-METHYL-4-[(4-NITRO-2-SULPHONATOPHENYL)AZO]-2-(3-SULPHONATOPROPOXY)PHENYL]AZO]SALICYLATE", "inchikey": "PGODFFBQDSMUKZ-UHFFFAOYSA-K", "inchi": "InChI=1/C23H21N5O12S2.3Na/c1-13-9-19(27-24-14-3-6-20(29)16(10-14)23(30)31)21(40-7-2-8-41(34,35)36)12-18(13)26-25-17-5-4-15(28(32)33)11-22(17)42(37,38)39;;;/h3-6,9-12,29H,2,7-8H2,1H3,(H,30,31)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC(=C(N=NC3=CC=C(C=C3S(=O)(=O)[O-])[N+](=O)[O-])C=C2OCCCS(=O)(=O)[O-])C)=CC=C1O"}, {"compound_id": 3443845, "pref_name": "3-(2',4'-DICHLOROPHENYL)-1-[3-(4-METHYLPHENYL)-3,4-DIHYDRO-2H-BENZO[E][1,3]OXAZINE-6-YL]-PROPENONE", "inchikey": "DULYQQLLJQZACS-BJMVGYQFSA-N", "inchi": "InChI=1S/C24H19Cl2NO2/c1-16-2-8-21(9-3-16)27-14-19-12-18(6-11-24(19)29-15-27)23(28)10-5-17-4-7-20(25)13-22(17)26/h2-13H,14-15H2,1H3/b10-5+", "smiles": "Cc1ccc(cc1)N2COc3ccc(cc3C2)C(=O)\\C=C\\c4ccc(Cl)cc4Cl"}, {"compound_id": 3206523, "pref_name": "CYCLETHRIN", "inchikey": "YJXNJQHBVKTWCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O3/c1-12(2)10-15-19(21(15,4)5)20(23)24-17-11-16(22)18(13(17)3)14-8-6-7-9-14/h6,8,10,14-15,17,19H,7,9,11H2,1-5H3", "smiles": "CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)C3CCC=C3)C1(C)C"}, {"compound_id": 3205724, "pref_name": "2-AMINO-5-METHYL-THIAZOLE", "inchikey": "GUABFMPMKJGSBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6)", "smiles": "Cc1cnc(N)s1"}, {"compound_id": 3247623, "pref_name": "2,5,7,9-TETRAMETHYL-2-DECENE-6,8-DIONE", "inchikey": "VNEFXHWAHYWLHU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-9(2)7-8-11(5)14(16)12(6)13(15)10(3)4/h7,10-12H,8H2,1-6H3", "smiles": "O=C(C(C(=O)C(C)CC=C(C)C)C)C(C)C"}, {"compound_id": 3208930, "pref_name": "3-ETHOXYANILINE", "inchikey": "WEZAHYDFZNTGKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3", "smiles": "CCOc1cccc(N)c1"}, {"compound_id": 3440837, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-5-[3-METHYL-5-(4-TRIFLUOROMETHYLPHENYL)THIOPHEN-2-YL]-1H-[1,2,4]TRIAZOLE", "inchikey": "LIQXRQZXBNTZBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14ClF4N3S/c1-11-10-16(12-6-8-13(9-7-12)21(24,25)26)30-18(11)20-27-19(28-29(20)2)17-14(22)4-3-5-15(17)23/h3-10H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(cc4)C(F)(F)F"}, {"compound_id": 3216741, "pref_name": "2-ISOPROPYL-6-METHOXYPYRAZINE", "inchikey": "QFGMXPJWRJAIMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O/c1-6(2)7-4-9-5-8(10-7)11-3/h4-6H,1-3H3", "smiles": "CC(C)C1=CN=CC(=N1)OC"}, {"compound_id": 3438824, "pref_name": "5-OXO-N-[2-(4-PHENYLPIPERAZIN-1-YL)ETHYL]-2,4,5,6-TETRAHYDRO-1H-THIOPYRANO[3,4-C]QUINOLINE-9-CARBOXAMIDE", "inchikey": "CXUZVHGEPSQTHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N4O2S/c30-24(26-9-10-28-11-13-29(14-12-28)19-4-2-1-3-5-19)18-6-7-23-21(16-18)20-8-15-32-17-22(20)25(31)27-23/h1-7,16H,8-15,17H2,(H,26,30)(H,27,31)", "smiles": "O=C(NCCN1CCN(CC1)c2ccccc2)c3ccc4NC(=O)C5=C(CCSC5)c4c3"}, {"compound_id": 3197718, "pref_name": "TRIBENOSIDE", "inchikey": "ULLNJSBQMBKOJH-SCNPRXQJSA-N", "inchi": "InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25?,26-,27-,28-,29-/m1/s1", "smiles": "CCOC1O[C@H](C(COCc2ccccc2)OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1O"}, {"compound_id": 3447772, "pref_name": "(41R,5AR,6AR,7S,10AS)-METHYL 7,10A-DIMETHYL-2-OXO-2,4,5A,6,6A,7,8,9,10,10A-DECAHYDROBENZO[F]OXIRENO[2,3-I]ISOCHROMENE-7-CARBOXYLATE", "inchikey": "RNGNTLDUTPZCSN-QNDGTLDXSA-N", "inchi": "InChI=1S/C17H22O5/c1-15-5-4-6-16(2,14(19)20-3)10(15)7-12-17(22-12)9-21-13(18)8-11(15)17/h8,10,12H,4-7,9H2,1-3H3/t10-,12-,15+,16+,17+/m1/s1", "smiles": "COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1C[C@H]3O[C@]34COC(=O)C=C24"}, {"compound_id": 3447478, "pref_name": "5-HYDROXYIMIDACLOPRID", "inchikey": "MATMQDMQFSFQHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN5O3/c10-7-2-1-6(3-11-7)5-14-8(16)4-12-9(14)13-15(17)18/h1-3,8,16H,4-5H2,(H,12,13)", "smiles": "OC1CN\\C(=N/[N+](=O)[O-])\\N1Cc2ccc(Cl)nc2"}, {"compound_id": 3209295, "pref_name": "BENZONITRILE, 4-[5-(4-BUTYLPHENYL)-2-PYRIMIDINYL]-", "inchikey": "GQJHPVOLXNKXKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3/c1-2-3-4-16-5-9-18(10-6-16)20-14-23-21(24-15-20)19-11-7-17(13-22)8-12-19/h5-12,14-15H,2-4H2,1H3", "smiles": "CCCCc1ccc(cc1)c1cnc(nc1)c1ccc(cc1)C#N"}, {"compound_id": 3432459, "pref_name": "BENZALDEHYDE 5-(4-CHLOROPHENYL)-2-FUROYL HYDRAZONE ", "inchikey": "ZEDJPBODRLYWCS-UDWIEESQSA-N", "inchi": "InChI=1S/C18H13ClN2O2/c19-15-8-6-14(7-9-15)16-10-11-17(23-16)18(22)21-20-12-13-4-2-1-3-5-13/h1-12H,(H,21,22)/b20-12+", "smiles": "Clc1ccc(cc1)c2oc(cc2)C(=O)N\\N=C\\c3ccccc3"}, {"compound_id": 3247031, "pref_name": "(E)-1,2-DICHLOROETHYLENE", "inchikey": "KFUSEUYYWQURPO-OWOJBTEDSA-N", "inchi": "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+", "smiles": "Cl\\C=C\\Cl"}, {"compound_id": 3240596, "pref_name": "ERYTHROMYCIN, 9-OXIME", "inchikey": "KYTWXIARANQMCA-ZTILBQITSA-N", "inchi": "InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27+/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O"}, {"compound_id": 3230609, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(5-HYDROXY-4-OXO-2-PHENYLCHROMEN-7-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "IDRSJGHHZXBATQ-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "c1ccc(cc1)c1cc(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3197034, "pref_name": "1-BROMO-4-METHYLNAPHTHALENE", "inchikey": "IDRVLLRKAAHOBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Br/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-7H,1H3", "smiles": "Cc1c2ccccc2c(Br)cc1"}, {"compound_id": 3247356, "pref_name": "N-BENZYL ALBUTEROL", "inchikey": "NZBXAYHLQSMNQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO3/c1-20(2,3)21(12-15-7-5-4-6-8-15)13-19(24)16-9-10-18(23)17(11-16)14-22/h4-11,19,22-24H,12-14H2,1-3H3", "smiles": "CC(C)(C)N(CC(O)c1ccc(O)c(CO)c1)Cc1ccccc1"}, {"compound_id": 3451120, "pref_name": "(E)-6-METHOXY-2-(3,4,5-TRIMETHOXYSTYRYL)-4HCHROMEN-4-ONE", "inchikey": "ALBKGOPRSSKSCW-AATRIKPKSA-N", "inchi": "InChI=1S/C21H20O6/c1-23-14-7-8-18-16(11-14)17(22)12-15(27-18)6-5-13-9-19(24-2)21(26-4)20(10-13)25-3/h5-12H,1-4H3/b6-5+", "smiles": "COc1ccc2OC(=CC(=O)c2c1)\\C=C\\c3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3253518, "pref_name": "RUBIDIUM CARBONATE", "inchikey": "WPFGFHJALYCVMO-UHFFFAOYSA-L", "inchi": "InChI=1/CH2O3.2Rb/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2", "smiles": "[Rb+].[Rb+].[O-]C(=O)[O-]"}, {"compound_id": 2323642, "pref_name": "FORODESINE HYDROCHLORIDE", "inchikey": "WEIAMZKHBCLFOG-QPAIBFMUSA-N", "inchi": "InChI=1S/C11H14N4O4.ClH/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19;/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19);1H/t5-,7+,9-,10+;/m1./s1", "smiles": "Cl.O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12"}, {"compound_id": 3123000, "pref_name": "TRC-253", "inchikey": "OUEHJEYKNYQVRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21F3N6O2S/c24-23(25,26)17-10-15(13-29-18(17)11-27)31-20(33)22(6-1-7-22)32(21(31)35)14-2-3-19(30-12-14)34-16-4-8-28-9-5-16/h2-3,10,12-13,16,28H,1,4-9H2", "smiles": "N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)nc3)C2=S)cc1C(F)(F)F"}, {"compound_id": 3434097, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-1,4-DIETHYL-6-METHOXY-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "VYJIHRXBVYCXJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN4O3/c1-4-12-8-14(24-3)20(5-2)16(15(12)21(22)23)19-10-11-6-7-13(17)18-9-11/h6-7,9,12,14,19H,4-5,8,10H2,1-3H3", "smiles": "CCC1CC(OC)N(CC)C(=C1[N+](=O)[O-])NCc2ccc(Cl)nc2"}, {"compound_id": 3206074, "pref_name": "2,6-DICHLOROPHENOXYACETIC ACID", "inchikey": "KHZWIIFEFQBNKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12)", "smiles": "OC(=O)COc1c(Cl)cccc1Cl"}, {"compound_id": 3203004, "pref_name": "2,3,3',4',5,6-HEXACHLOROBIPHENYL", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-11(17)8(15)4-9(16)12(10)18/h1-4H", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl"}, {"compound_id": 3458316, "pref_name": "1-(2-HYDROXYETHOXY)-6-(3-HYDROXYPHENYLTHIO)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "JVZRWVHGCZLXQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O5S/c1-8-11(18)14-13(19)15(20-6-5-16)12(8)21-10-4-2-3-9(17)7-10/h2-4,7,16-17H,5-6H2,1H3,(H,14,18,19)", "smiles": "CC1=C(Sc2cccc(O)c2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3427543, "pref_name": "(E)-4-(2-HYDROXYPHENYLTHIO)BUT-1-ENYLPHOSPHONIC ACID ", "inchikey": "GHNIEXOPSISMGX-XVNBXDOJSA-N", "inchi": "InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+", "smiles": "Oc1ccccc1SCC\\C=C\\P(=O)(O)O"}, {"compound_id": 3216394, "pref_name": "NICOSULFURON", "inchikey": "RTCOGUMHFFWOJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1"}, {"compound_id": 3250450, "pref_name": "CEFPIMIZOLE", "inchikey": "LNZMRLHZGOBKAN-KAWPREARSA-N", "inchi": "InChI=1S/C28H26N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14,18,21,26H,8,11-13H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/t18-,21-,26-/m1/s1", "smiles": "c1ccc(cc1)[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[n+]4ccc(cc4)CCS(=O)(=O)O)C(=O)[O-])NC(=O)c5c(nc[nH]5)C(=O)O"}, {"compound_id": 3457998, "pref_name": "4-METHOXYL-2'-HYDROXY-4',6'-DIISOPRENYLOXYCHALCONE", "inchikey": "XAUIQWAKCFBVNP-DHZHZOJOSA-N", "inchi": "InChI=1S/C25H28O5/c1-17(2)12-13-29-24-15-21(30-16-18(3)4)14-23(27)25(24)22(26)11-8-19-6-9-20(28-5)10-7-19/h6-12,14-16,27H,13H2,1-5H3/b11-8+", "smiles": "COc1ccc(\\C=C\\C(=O)c2c(O)cc(OC=C(C)C)cc2OCC=C(C)C)cc1"}, {"compound_id": 3203093, "pref_name": "MYRISTIC ANHYDRIDE", "inchikey": "RCRYHUPTBJZEQS-UHFFFAOYSA-N", "inchi": "InChI=1/C28H54O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)31-28(30)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3", "smiles": "O=C(OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC"}, {"compound_id": 3259667, "pref_name": "2,2-BIS[(3-MERCAPTO-1-OXOPROPOXY)METHYL]PROPIONIC ACID", "inchikey": "WFYBQZGINNOOHO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O6S2/c1-11(10(14)15,6-16-8(12)2-4-18)7-17-9(13)3-5-19/h18-19H,2-7H2,1H3,(H,14,15)", "smiles": "O=C(O)C(C)(COC(=O)CCS)COC(=O)CCS"}, {"compound_id": 3205698, "pref_name": "2-(2-METHOXYPHENOXY)ETHYL 4-TOLUENESULFONATE", "inchikey": "JJYACKVCWURYDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O5S/c1-13-7-9-14(10-8-13)22(17,18)21-12-11-20-16-6-4-3-5-15(16)19-2/h3-10H,11-12H2,1-2H3", "smiles": "COc1ccccc1OCCOS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3254934, "pref_name": "ISOHEXADECANOL", "inchikey": "CFSSWEQYBLCBLH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34O/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h16-17H,3-15H2,1-2H3", "smiles": "OCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3449047, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(PROPYLTHIO)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "XVFZRDPGOIGDAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O5S2/c1-4-9-29-14-15(23-8-6-5-7-11(23)18-14)30(25,26)22-17(24)21-16-19-12(27-2)10-13(20-16)28-3/h5-8,10H,4,9H2,1-3H3,(H2,19,20,21,22,24)", "smiles": "CCCSc1nc2ccccn2c1S(=O)(=O)NC(=O)Nc3nc(OC)cc(OC)n3"}, {"compound_id": 3209452, "pref_name": "1,1'-ETHANE-1,2-DIYLBIS(PENTABROMOBENZENE)", "inchikey": "BZQKBFHEWDPQHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4Br10/c15-5-3(6(16)10(20)13(23)9(5)19)1-2-4-7(17)11(21)14(24)12(22)8(4)18/h1-2H2", "smiles": "Brc1c(Br)c(Br)c(CCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br"}, {"compound_id": 3244811, "pref_name": "ENTEROLACTONE", "inchikey": "HVDGDHBAMCBBLR-WMLDXEAASA-N", "inchi": "InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1", "smiles": "OC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(O)=CC=C2)=CC=C1"}, {"compound_id": 3227324, "pref_name": "1-(2,4,6-TRICHLOROPHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "VHZJMAJCUAWIHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl3NO2/c11-5-3-6(12)10(7(13)4-5)14-8(15)1-2-9(14)16/h1-4H", "smiles": "Clc1cc(Cl)c(N2C(=O)C=CC2=O)c(Cl)c1"}, {"compound_id": 3232900, "pref_name": "2-NITROPHENYL \u00df-D-GLUCOPYRANOSIDE", "inchikey": "KUWPCJHYPSUOFW-RMPHRYRLSA-N", "inchi": "InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2", "smiles": 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"2-(((((6-(((2,2-BIS(((1-OXOALLYL)OXY)METHYL)BUTOXY)CARBONYL)AMINO)HEXYL)AMINO)CARBONYL)OXY)METHYL)-2-ETHYL-1,3-PROPANEDIYL DIACRYLATE", "inchikey": "IOQMTDVZELDPFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H48N2O12/c1-7-25(35)41-19-31(11-5,20-42-26(36)8-2)23-45-29(39)33-17-15-13-14-16-18-34-30(40)46-24-32(12-6,21-43-27(37)9-3)22-44-28(38)10-4/h7-10H,1-4,11-24H2,5-6H3,(H,33,39)(H,34,40)", "smiles": "CCC(COC(=O)NCCCCCCNC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 2320077, "pref_name": "CEFONICID", "inchikey": "DYAIAHUQIPBDIP-AXAPSJFSSA-N", "inchi": "InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1", "smiles": "O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12"}, {"compound_id": 3198840, "pref_name": "2,4-DIAMINOBENZENESULFONIC ACID", "inchikey": "JVMSQRAXNZPDHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)", "smiles": "Nc1ccc(c(N)c1)S(O)(=O)=O"}, {"compound_id": 3426851, "pref_name": "DIZOCILPINE", "inchikey": "LBOJYSIDWZQNJS-CVEARBPZSA-N", "inchi": "InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1", "smiles": "C[C@]12N[C@H](Cc3ccccc13)c4ccccc24"}, {"compound_id": 3239234, "pref_name": "ACID BLACK 52", "inchikey": "RJQAEIYLEJDFOK-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H13N3O7S/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30/h1-10,21,24H,(H,28,29,30)/p-1", "smiles": "Oc1ccc2ccccc2c1NN=C1C(=O)C=C(c2cc(ccc12)[N+]([O-])=O)S([O-])(=O)=O"}, {"compound_id": 3457230, "pref_name": "(S)-METHYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)-3-PHENYLPROPANOATE", "inchikey": "GFFVINCQFWDHTA-KQPPXVQYSA-N", "inchi": "InChI=1S/C19H18ClNO3/c1-24-19(23)17(13-15-5-3-2-4-6-15)21-18(22)12-9-14-7-10-16(20)11-8-14/h2-12,17H,13H2,1H3,(H,21,22)/b12-9+/t17-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 3254421, "pref_name": "TRICHLORO(CHLOROMETHYL)BENZENE", "inchikey": "NJQRKFOZZUIMGW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4Cl4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-2H,3H2", "smiles": "ClC=1C=C(Cl)C(=C(Cl)C1)CCl"}, {"compound_id": 3214956, "pref_name": "9-DECENAL", "inchikey": "AKMSQWLDTSOVME-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h2,10H,1,3-9H2", "smiles": "C=CCCCCCCCC=O"}, {"compound_id": 2128255, "pref_name": "SONIDEGIB", "inchikey": "VZZJRYRQSPEMTK-CALCHBBNSA-N", "inchi": "InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+", "smiles": "Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1"}, {"compound_id": 3442743, "pref_name": "3-(HEXADECYLAMINO)-N-HYDROXY-3-((3AS,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "QKVMDNANTZQTDO-BOPFLYCTSA-N", "inchi": "InChI=1S/C27H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-21(20-22(30)29-31)23-24(32-4)25-26(33-23)35-27(2,3)34-25/h21,23-26,28,31H,5-20H2,1-4H3,(H,29,30)/t21?,23?,24-,25+,26+/m1/s1", "smiles": "CCCCCCCCCCCCCCCCNC(CC(=O)NO)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC"}, {"compound_id": 3240190, "pref_name": "1H,1H,5H-PERFLUOROPENTYL ACRYLATE", "inchikey": "WISUNKZXQSKYMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6F8O2/c1-2-4(17)18-3-6(11,12)8(15,16)7(13,14)5(9)10/h2,5H,1,3H2", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C"}, {"compound_id": 3456428, "pref_name": "1,1,1-TRIFLUORO-3-(PHENYLSULFONYL)PROPAN-2-ONE", "inchikey": "SQHAPBUNTLEHNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7F3O3S/c10-9(11,12)8(13)6-16(14,15)7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "FC(F)(F)C(=O)CS(=O)(=O)c1ccccc1"}, {"compound_id": 3428572, "pref_name": "OCTANE", "inchikey": "TVMXDCGIABBOFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCCCCC"}, {"compound_id": 2323852, "pref_name": "CANFOSFAMIDE HYDROCHLORIDE", "inchikey": "NECZZOFFLFZNHL-XVGZVFJZSA-N", "inchi": "InChI=1S/C26H40Cl4N5O10PS.ClH/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19;/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41);1H/t20-,21-,23+;/m0./s1", "smiles": "Cl.N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O"}, {"compound_id": 3238840, "pref_name": "4-AMINO-3-(ISOPROPYL)PHENOL", "inchikey": "HWYSAVAYUJTSLU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO/c1-6(2)8-5-7(11)3-4-9(8)10/h3-6,11H,10H2,1-2H3", "smiles": "OC1=CC=C(N)C(=C1)C(C)C"}, {"compound_id": 3210559, "pref_name": "TERERSTIGMINE", "inchikey": "AFVACNVFXZVAEU-FPOVZHCZSA-N", "inchi": "InChI=1S/C21H33N3O3/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)27-19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21-/m0/s1", "smiles": "CCCCCCCNC(=O)Oc1ccc2N(C)[C@H]3ON(C)CC[C@@]3(C)c2c1"}, {"compound_id": 3216164, "pref_name": "QUINOLINE-5-SULPHONIC ACID", "inchikey": "KVGSJGNWRDPVKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO3S/c11-14(12,13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H,(H,11,12,13)", "smiles": "OS(=O)(=O)c1cccc2ncccc12"}, {"compound_id": 3236119, "pref_name": "TRYPTAMIDE", "inchikey": "ZDAZUJBASMCUAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O/c20-16(13-4-3-8-17-10-13)18-9-7-12-11-19-15-6-2-1-5-14(12)15/h1-6,8,10-11,19H,7,9H2,(H,18,20)", "smiles": "O=C(NCCc1c[nH]c2ccccc12)c3cccnc3"}, {"compound_id": 3258247, "pref_name": "LEVOSEMOTIADIL", "inchikey": "RKXVEXUAWGRFNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3", "smiles": "COc1ccc(OCCCN(C)CCOc2ccc3OCOc3c2)c(c1)C4Sc5ccccc5N(C)C4=O"}, {"compound_id": 3444671, "pref_name": "3-[(4-FLUOROANILINO)METHYLIDENE-8-METHYL-2H-PYRIDO[1,2-A]PYRIMIDINE-2,4-DIONE", "inchikey": "MOUGIFWKXAJMKB-UKTHLTGXSA-N", "inchi": "InChI=1S/C16H12FN3O2/c1-10-6-7-20-14(8-10)19-15(21)13(16(20)22)9-18-12-4-2-11(17)3-5-12/h2-9,18H,1H3/b13-9+", "smiles": "CC1=CC2=NC(=O)\\C(=C/Nc3ccc(F)cc3)\\C(=O)N2C=C1"}, {"compound_id": 3246187, "pref_name": "LYCODOLINE", "inchikey": "DBMXKPOCXQNWOQ-WALBABNVSA-N", "smiles": "C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@]2(CCC4)O"}, {"compound_id": 3449148, "pref_name": "2-ALLYL-4-PROPOXYPHENOL", "inchikey": "HKIAIZBPOOOOQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-3-5-10-9-11(14-8-4-2)6-7-12(10)13/h3,6-7,9,13H,1,4-5,8H2,2H3", "smiles": "CCCOc1ccc(O)c(CC=C)c1"}, {"compound_id": 3245826, "pref_name": "1,3-DIOXOLANE", "inchikey": "WNXJIVFYUVYPPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2", "smiles": "C1COCO1"}, {"compound_id": 3459502, "pref_name": "N2,N4-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "PBGZJIITLCRDPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N10/c1-11-7-17(24)15-9-13(3-5-19(15)27-11)29-22-31-21(26)32-23(33-22)30-14-4-6-20-16(10-14)18(25)8-12(2)28-20/h3-10H,1-2H3,(H2,24,27)(H2,25,28)(H4,26,29,30,31,32,33)", "smiles": "Cc1cc(N)c2cc(Nc3nc(N)nc(Nc4ccc5nc(C)cc(N)c5c4)n3)ccc2n1"}, {"compound_id": 3435751, "pref_name": "N-(2,4-DICHLOROPHENYL)BENZAMIDE", "inchikey": "ZRTPCLPWDMPXBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2NO/c14-10-6-7-12(11(15)8-10)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)", "smiles": "Clc1ccc(NC(=O)c2ccccc2)c(Cl)c1"}, {"compound_id": 3196229, "pref_name": "N-(2,4-DICHLOROPHENYL)FORMAMIDE", "inchikey": "BWYJUOJHJQYBQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-4H,(H,10,11)", "smiles": "Clc1cc(Cl)c(NC=O)cc1"}, {"compound_id": 3200316, "pref_name": "1,10-PHENANTHROLINE, 3,4,7,8-TETRAMETHYL-", "inchikey": "NPAXPTHCUCUHPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2/c1-9-7-17-15-13(11(9)3)5-6-14-12(4)10(2)8-18-16(14)15/h5-8H,1-4H3", "smiles": "Cc1c(C)c2ccc3c(C)c(C)cnc3c2nc1"}, {"compound_id": 2321816, "pref_name": "BMS-223131", "inchikey": "QESHSZWKJULSAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClF3NO3/c19-10-2-4-15(25)13(8-10)16-11(5-6-24)17(26)23-14-3-1-9(7-12(14)16)18(20,21)22/h1-4,7-8,24-25H,5-6H2,(H,23,26)", "smiles": "O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1CCO"}, {"compound_id": 3439680, "pref_name": "(4-METHOXY-BENZYLIDENE)-[2-(2-METHYL-5-NITRO-IMIDAZOL-1-YL)-ETHYL]-AMINE", "inchikey": "YVAUNDKRODZXLZ-OQLLNIDSSA-N", "inchi": "InChI=1S/C14H16N4O3/c1-11-16-10-14(18(19)20)17(11)8-7-15-9-12-3-5-13(21-2)6-4-12/h3-6,9-10H,7-8H2,1-2H3/b15-9+", "smiles": "COc1ccc(\\C=N\\CCn2c(C)ncc2[N+](=O)[O-])cc1"}, {"compound_id": 3433279, "pref_name": "DIETHYL(2-CHLOROBENZAMIDO)(PHENYL)METHYLPHOSPHONATE", "inchikey": "FJPMVBHMOFHSAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClNO4P/c1-3-23-25(22,24-4-2)18(14-10-6-5-7-11-14)20-17(21)15-12-8-9-13-16(15)19/h5-13,18H,3-4H2,1-2H3,(H,20,21)", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1ccccc1Cl)c2ccccc2"}, {"compound_id": 3237252, "pref_name": "3,3'-(1,4-PHENYLENE)BIS(5,6-DIPHENYL-1,2,4-TRIAZINE)", "inchikey": "NZTWOIMQWMZIRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H24N6/c1-5-13-25(14-6-1)31-33(27-17-9-3-10-18-27)39-41-35(37-31)29-21-23-30(24-22-29)36-38-32(26-15-7-2-8-16-26)34(40-42-36)28-19-11-4-12-20-28/h1-24H", "smiles": "c1ccc(cc1)-c1nnc(nc1-c1ccccc1)-c1ccc(cc1)-c1nnc(-c2ccccc2)c(n1)-c1ccccc1"}, {"compound_id": 3248307, "pref_name": "ETHANOL, 2-[ETHYL[4-[[2-(METHYLSULFONYL)-4-NITROPHENYL]AZO]PHENYL]AMINO]-, ACETATE (ESTER)", "inchikey": "NUZMFISVXZGAJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O6S/c1-4-22(11-12-29-14(2)24)16-7-5-15(6-8-16)20-21-18-10-9-17(23(25)26)13-19(18)30(3,27)28/h5-10,13H,4,11-12H2,1-3H3/b21-20+", "smiles": "CCN(CCOC(=O)C)c1ccc(cc1)N=Nc1ccc(cc1S(=O)(=O)C)[N+](=O)[O-]"}, {"compound_id": 3196992, "pref_name": "4-CHLORO-N-(5-HYDROXY-1,5-DIMETHYLHEXYL)-3-SULPHAMOYLBENZAMIDE", "inchikey": "FIUYBIDMMLCVBY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H23ClN2O4S/c1-10(5-4-8-15(2,3)20)18-14(19)11-6-7-12(16)13(9-11)23(17,21)22/h6-7,9-10,20H,4-5,8H2,1-3H3,(H,18,19)(H2,17,21,22)", "smiles": "O=C(NC(C)CCCC(O)(C)C)C1=CC=C(Cl)C(=C1)S(=O)(=O)N"}, {"compound_id": 3246220, "pref_name": "TRISODIUM 4-AMINO-5-HYDROXY-3-[[4-[[2-OXO-1-[(PHENYLAMINO)CARBONYL]PROPYL]AZO]PHENYL]AZO]-6-[(4-SULPHONATO-1-NAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "QNOGCTQRPDELBQ-UHFFFAOYSA-K", "inchi": "InChI=1/C36H28N8O12S3.3Na/c1-19(45)32(36(47)38-21-7-3-2-4-8-21)42-39-22-11-13-23(14-12-22)40-43-33-28(58(51,52)53)17-20-18-29(59(54,55)56)34(35(46)30(20)31(33)37)44-41-26-15-16-27(57(48,49)50)25-10-6-5-9-24(25)26;;;/h2-18,32,46H,37H2,1H3,(H,38,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(N=NC=3C(N)=C4C(C=C(C(N=NC5=CC=C(C=6C=CC=CC56)S(=O)(=O)[O-])=C4O)S(=O)(=O)[O-])=CC3S(=O)(=O)[O-])C=C2)C(=O)C"}, {"compound_id": 3221291, "pref_name": "CHOLESTANE-3,7,12,26-TETROL", "inchikey": "XJZGNVBLVFOSKJ-XZULNKEGSA-N", "inchi": "InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "smiles": "CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3195884, "pref_name": "HMMM TP349", "inchikey": "JFPDYZRUBOUZEV-UHFFFAOYSA-N", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N(CO)CO"}, {"compound_id": 3204172, "pref_name": "2-CYANOTHIOACETAMIDE", "inchikey": "BHPYMZQTCPRLNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2S/c4-2-1-3(5)6/h1H2,(H2,5,6)", "smiles": "NC(=S)CC#N"}, {"compound_id": 3441477, "pref_name": "(S)-ETHYL 2-(3-((6-CHLOROPYRIDIN-3-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)-4-(METHYLTHIO)BUTANOATE", "inchikey": "FAOASBAAUJQHJO-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H23ClN6O4S/c1-3-27-15(24)13(6-7-28-2)22-10-19-16(20-23(25)26)21(11-22)9-12-4-5-14(17)18-8-12/h4-5,8,13H,3,6-7,9-11H2,1-2H3,(H,19,20)/t13-/m0/s1", "smiles": "CCOC(=O)[C@H](CCSC)N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1"}, {"compound_id": 3430527, "pref_name": "2-HYDROXY-5-METHOXYBENZOIC ACID", "inchikey": "IZZIWIAOVZOBLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)", "smiles": "COc1ccc(O)c(c1)C(=O)O"}, {"compound_id": 2126415, "pref_name": "DELAMANID", "inchikey": "XDAOLTSRNUSPPH-XMMPIXPASA-N", "inchi": "InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1", "smiles": "C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1"}, {"compound_id": 3441184, "pref_name": "METHYL 3-HYDROXY-2-METHOXYBENZOATE", "inchikey": "NKRCBDHKPQKBBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-8-6(9(11)13-2)4-3-5-7(8)10/h3-5,10H,1-2H3", "smiles": "COC(=O)c1cccc(O)c1OC"}, {"compound_id": 3248300, "pref_name": "3,3'-((3-(DIMETHYLAMINO)PROPYL)IMINO)BISPROPIONONITRILE", "inchikey": "NFFPZZHDHNNXBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N4/c1-14(2)8-5-11-15(9-3-6-12)10-4-7-13/h3-5,8-11H2,1-2H3", "smiles": "CN(C)CCCN(CCC#N)CCC#N"}, {"compound_id": 3245017, "pref_name": "3,5,7-TRIOXONONANEDIOIC ACID", "inchikey": "DVJQEIZBKGXTIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O7/c10-5(1-6(11)3-8(13)14)2-7(12)4-9(15)16/h1-4H2,(H,13,14)(H,15,16)", "smiles": "OC(=O)CC(=O)CC(=O)CC(=O)CC(=O)O"}, {"compound_id": 3447293, "pref_name": "3-((2S,3R,4S,6S)-3,4-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-4-HYDROXY-6-(3-HYDROXY-8-(HYDROXYMETHYL)-2,6,10,12-TETRAMETHYLOCTADEC-9-EN-2-YL)-2H-PYRAN-2-ONE", "inchikey": "NCRGTEKINLKOIB-DTTFUKMVSA-N", "inchi": "InChI=1S/C34H58O9/c1-7-8-9-10-11-21(2)14-23(4)16-24(19-35)15-22(3)12-13-28(39)34(5,6)29-18-26(37)30(33(41)43-29)32-31(40)27(38)17-25(20-36)42-32/h16,18,21-22,24-25,27-28,31-32,35-40H,7-15,17,19-20H2,1-6H3/b23-16-/t21?,22?,24?,25-,27-,28?,31+,32-/m0/s1", "smiles": "CCCCCCC(C)C\\C(=C/C(CO)CC(C)CCC(O)C(C)(C)C1=CC(=C([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)C(=O)O1)O)\\C"}, {"compound_id": 3210560, "pref_name": "(S)-4-METHYLPENTANE-1,2-DIOL", "inchikey": "AMOCOBXCNIBDMC-LURJTMIESA-N", "inchi": "InChI=1/C6H14O2/c1-5(2)3-6(8)4-7/h5-8H,3-4H2,1-2H3", "smiles": "OCC(O)CC(C)C"}, {"compound_id": 3243661, "pref_name": "D&C RED NO. 30", "inchikey": "NDDLLTAIKYHPOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(7)15(21)17(23-11)18-16(22)14-8(2)4-10(20)6-12(14)24-18/h3-6H,1-2H3", "smiles": "Cc1cc(Cl)cc2SC(C(=O)c12)=C1Sc2cc(Cl)cc(C)c2C1=O"}, {"compound_id": 3206966, "pref_name": "TYROPANIC ACID", "inchikey": "YMOXVLQZFAUUKI-UHFFFAOYNA-N", "inchi": "InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t8-/m1/s1", "smiles": "CCCC(=O)Nc1c(I)c(CC(CC)C(=O)O)c(I)cc1I"}, {"compound_id": 3194172, "pref_name": "PROPANENITRILE, 3-(ISONONYLOXY)-", "inchikey": "WUYWEOKULPEHSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO/c1-12(2)8-5-3-4-6-10-14-11-7-9-13/h12H,3-8,10-11H2,1-2H3", "smiles": "CC(C)CCCCCCOCCC#N"}, {"compound_id": 3200174, "pref_name": "1-ETHYL-2-METHYL-5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE", "inchikey": "LXNGDRGLRRDJOB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11F3N2/c1-3-16-7(2)15-9-6-8(11(12,13)14)4-5-10(9)16/h4-6H,3H2,1-2H3", "smiles": "FC(F)(F)C=1C=CC2=C(N=C(N2CC)C)C1"}, {"compound_id": 3211092, "pref_name": "4-[[4-(BENZOYLAMINO)-2,5-DIETHOXYPHENYL]AZO]-3-HYDROXY-N-PHENYLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "SHQSAWXLSRXNSS-UHFFFAOYSA-N", "inchi": "InChI=1/C34H30N4O5/c1-3-42-29-21-28(30(43-4-2)20-27(29)36-33(40)22-13-7-5-8-14-22)37-38-31-25-18-12-11-15-23(25)19-26(32(31)39)34(41)35-24-16-9-6-10-17-24/h5-21,39H,3-4H2,1-2H3,(H,35,41)(H,36,40)", "smiles": "O=C(NC1=CC(OCC)=C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC=4C=CC=CC4)C=C1OCC)C=5C=CC=CC5"}, {"compound_id": 3205422, "pref_name": "(Z)-2-BUTENEDIOIC ACID 1-[2-[2-[2-(DODECYLOXY)ETHOXY]ETHOXY]ETHYL] ESTER", "inchikey": "LSDNCMFQVGKKGP-SEYXRHQNSA-N", "inchi": "InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-14-26-15-16-27-17-18-28-19-20-29-22(25)13-12-21(23)24/h12-13H,2-11,14-20H2,1H3,(H,23,24)/b13-12+", "smiles": "CCCCCCCCCCCCOCCOCCOCCOC(=O)/C=C/C(=O)O"}, {"compound_id": 3245510, "pref_name": "4,4'-(PENTANE-2,2-DIYL)DIPHENOL", "inchikey": "WCUDAIJOADOKAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O2/c1-3-12-17(2,13-4-8-15(18)9-5-13)14-6-10-16(19)11-7-14/h4-11,18-19H,3,12H2,1-2H3", "smiles": "CCCC(C)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3204870, "pref_name": "4-(P-CUMENYL)-4-METHYLPENTAN-2-OL", "inchikey": "FBICAHFVMKPFJF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-11(2)13-6-8-14(9-7-13)15(4,5)10-12(3)16/h6-9,11-12,16H,10H2,1-5H3", "smiles": "OC(C)CC(C1=CC=C(C=C1)C(C)C)(C)C"}, {"compound_id": 3243765, "pref_name": "2,4-IMIDAZOLIDINEDIONE, 5,5-DIMETHYL-3-[(TRICHLOROMETHYL)THIO]-", "inchikey": "FBPYJLYICYPYDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7Cl3N2O2S/c1-5(2)3(12)11(4(13)10-5)14-6(7,8)9/h1-2H3,(H,10,13)", "smiles": "CC1(C)NC(=O)N(SC(Cl)(Cl)Cl)C1=O"}, {"compound_id": 3445008, "pref_name": "3-(PYRIDIN-3-YL)PROPYL 2-(3-BENZOYLPHENYL)PROPANOATE", "inchikey": "IFGMIEMGQDWDIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23NO3/c1-18(24(27)28-15-7-9-19-8-6-14-25-17-19)21-12-5-13-22(16-21)23(26)20-10-3-2-4-11-20/h2-6,8,10-14,16-18H,7,9,15H2,1H3", "smiles": "CC(C(=O)OCCCc1cccnc1)c2cccc(c2)C(=O)c3ccccc3"}, {"compound_id": 3238229, "pref_name": "1-IODO-1H,1H,2H,2H-PERFLUOROTETRADECANE", "inchikey": "DBXLDZXWSFMBRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4F25I/c15-3(16,1-2-40)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h1-2H2", "smiles": "C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CI"}, {"compound_id": 3455988, "pref_name": "S-BENZYL DIMETHYLCARBAMOTHIOATE", "inchikey": "RFJIIFDPIKJDOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NOS/c1-11(2)10(12)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3", "smiles": "CN(C)C(=O)SCc1ccccc1"}, {"compound_id": 2319349, "pref_name": "FLUORODOPA", "inchikey": "PAXWQORCRCBOCU-LURJTMIESA-N", "inchi": "InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1", "smiles": "N[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O"}, {"compound_id": 3216883, "pref_name": "7-METHOXY-4-TRIFLUOROMETHYLCOUMARIN", "inchikey": "HAZHUELNIGDYQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7F3O3/c1-16-6-2-3-7-8(11(12,13)14)5-10(15)17-9(7)4-6/h2-5H,1H3", "smiles": "COc1ccc2c(cc(=O)oc2c1)C(F)(F)F"}, {"compound_id": 3209954, "pref_name": "2,2'-METHYLENEBIS(5-CHLOROTOLUENE)", "inchikey": "GWWGPHYWSMOSOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl2/c1-10-7-14(16)5-3-12(10)9-13-4-6-15(17)8-11(13)2/h3-8H,9H2,1-2H3", "smiles": "Cc1c(Cc2c(C)cc(Cl)cc2)ccc(Cl)c1"}, {"compound_id": 3448175, "pref_name": "4-CHLORO-N-(4-CHLOROBENZYL)-N-(2-ETHOXYETHYL)PENT-2-ENAMIDE", "inchikey": "UQDVODVSCPAHEK-RUDMXATFSA-N", "inchi": "InChI=1S/C16H21Cl2NO2/c1-3-21-11-10-19(16(20)9-4-13(2)17)12-14-5-7-15(18)8-6-14/h4-9,13H,3,10-12H2,1-2H3/b9-4+", "smiles": "CCOCCN(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3244350, "pref_name": "10H-PHENOTHIAZINE, 3-CHLORO-", "inchikey": "DPUVPRWTWNQSOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7,14H", "smiles": "Clc1cc2c(Nc3c(S2)cccc3)cc1"}, {"compound_id": 2324809, "pref_name": "H-100", "inchikey": "ILTWRLHXJMWZHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O3/c12-5-6-13-10(15)7-14-9-3-1-8(2-4-9)11(16)17/h1-4,14H,6-7H2,(H,13,15)(H,16,17)", "smiles": "N#CCNC(=O)CNc1ccc(C(=O)O)cc1"}, {"compound_id": 3442898, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-ETHOXY-4,1-PHENYLENE)BIS(2-(2-CHLOROETHYLAMINO)ACETATE)", "inchikey": "VDAWBUIJAGSSOB-NXZHAISVSA-N", "inchi": "InChI=1S/C31H36Cl2N2O8/c1-3-40-28-17-22(7-11-26(28)42-30(38)20-34-15-13-32)5-9-24(36)19-25(37)10-6-23-8-12-27(29(18-23)41-4-2)43-31(39)21-35-16-14-33/h5-12,17-18,34-35H,3-4,13-16,19-21H2,1-2H3/b9-5+,10-6+", "smiles": "CCOc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CNCCCl)c(OCC)c2)ccc1OC(=O)CNCCCl"}, {"compound_id": 3221257, "pref_name": "3-(DIMETHOXYMETHYLSILYL)PROPANETHIOL", "inchikey": "IKYAJDOSWUATPI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16O2SSi/c1-7-10(3,8-2)6-4-5-9/h9H,4-6H2,1-3H3", "smiles": "SCCC[Si](OC)(OC)C"}, {"compound_id": 3234299, "pref_name": "2-(METHYLSULPHONYL)ETHYL 4-NITROPHENYL CARBONATE", "inchikey": "RRMVRASAASKOHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO7S/c1-19(15,16)7-6-17-10(12)18-9-4-2-8(3-5-9)11(13)14/h2-5H,6-7H2,1H3", "smiles": "CS(=O)(=O)CCOC(=O)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3434185, "pref_name": "2-HYDROXY-5-METHOXY-3-PENTYLCYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "FBMXTRQNDXOPJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-3-4-5-6-8-11(14)9(13)7-10(16-2)12(8)15/h7,14H,3-6H2,1-2H3", "smiles": "CCCCCC1=C(O)C(=O)C=C(OC)C1=O"}, {"compound_id": 3230639, "pref_name": "HEPTADECYLOXIRANE", "inchikey": "CEUXMUYHMURJFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20-19/h19H,2-18H2,1H3", "smiles": "O1CC1CCCCCCCCCCCCCCCCC"}, {"compound_id": 3217076, "pref_name": "DIMETHYL 5-(1-HYDROXY-N-OCTADECYL-2-NAPHTHAMIDO)ISOPHTHALATE", "inchikey": "XOWCGAANUVRYOR-UHFFFAOYSA-N", "inchi": "InChI=1/C39H53NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-40(33-28-31(38(43)45-2)27-32(29-33)39(44)46-3)37(42)35-25-24-30-22-19-20-23-34(30)36(35)41/h19-20,22-25,27-29,41H,4-18,21,26H2,1-3H3", "smiles": "O=C(OC)C=1C=C(C=C(C1)N(C(=O)C=2C=CC=3C=CC=CC3C2O)CCCCCCCCCCCCCCCCCC)C(=O)OC"}, {"compound_id": 3212323, "pref_name": "PROFOXYDIM", "inchikey": "KRQUFUKTQHISJB-UHFFFAOYSA-N", "inchi": "InChI=1/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3", "smiles": "CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC(C)OC3=CC=C(C=C3)Cl"}, {"compound_id": 3247916, "pref_name": "VANADYL ACETYLACETONATE", "inchikey": "KEZAGSCYYBZMGP-XQGOTRMOSA-L", "inchi": "InChI=1S/2C5H9O2.O.V/c2*1-4(6)3-5(2)7;;/h2*3-4,7H,1-2H3;;/q2*-1;;+4/p-2/b2*5-3-;;", "smiles": "CC1O[V]2(=O)(OC(C)C=C(C)O2)OC(C)=C1"}, {"compound_id": 3221313, "pref_name": "PROPANENITRILE, 3-(OCTADECYLAMINO)-", "inchikey": "GUBPKKGRODRXPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h23H,2-18,20-21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCNCCC#N"}, {"compound_id": 3434728, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-(3-(TRIFLUOROMETHYL)PHENYL)ETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "AEZIYJOENJHLRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClF3N4O2S/c1-12(2)28-21(32)20(15-6-5-7-16(10-15)23(25,26)27)31(17-9-8-13(3)18(24)11-17)22(33)19-14(4)34-30-29-19/h5-12,20H,1-4H3,(H,28,32)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3209454, "pref_name": "BETA-ARTELINIC ACID", "inchikey": "UVNHKOOJXSALHN-ILQPJIFQSA-N", "inchi": "InChI=1S/C23H30O7/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23/h5-8,13-14,17-18,20-21H,4,9-12H2,1-3H3,(H,24,25)/t13-,14-,17+,18+,20+,21-,22-,23-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCc3ccc(cc3)C(=O)O)O[C@H]3[C@]42[C@H]1CC[C@](C)(O3)OO4"}, {"compound_id": 3222063, "pref_name": "2-HEPTADECYL-1-METHYL-1H-BENZIMIDAZOLE METHYL SULPHATE", "inchikey": "XMDZJBIDPCECHF-UHFFFAOYSA-M", "inchi": "InChI=1/C25H42N2.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-26-23-20-18-19-21-24(23)27(25)2;1-5-6(2,3)4/h18-21H,3-17,22H2,1-2H3;1H3,(H,2,3,4)/p-1", "smiles": "O=S(=O)([O-])OC.N=1C=2C=CC=CC2N(C1CCCCCCCCCCCCCCCCC)C"}, {"compound_id": 3438529, "pref_name": "4-(1,3-DIOXOISOINDOLIN-2-YL)-N-(4-NITROPHENYL)BUTANAMIDE", "inchikey": "MHWRZVHRHIAXTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O5/c22-16(19-12-7-9-13(10-8-12)21(25)26)6-3-11-20-17(23)14-4-1-2-5-15(14)18(20)24/h1-2,4-5,7-10H,3,6,11H2,(H,19,22)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1"}, {"compound_id": 3259483, "pref_name": "1,3-DIOXOLANE, 2-(1-PHENYLETHYL)-", "inchikey": "SATZAQAJSHXNSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-9(11-12-7-8-13-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3", "smiles": "CC(C1OCCO1)c2ccccc2"}, {"compound_id": 3435002, "pref_name": "2,6-DIFLUORO-N-(6-(2,2,2-TRIFLUOROETHOXY)PYRIDAZIN-3-YLCARBAMOYL)BENZAMIDE", "inchikey": "JRWIFELSIGWEJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9F5N4O3/c15-7-2-1-3-8(16)11(7)12(24)21-13(25)20-9-4-5-10(23-22-9)26-6-14(17,18)19/h1-5H,6H2,(H2,20,21,22,24,25)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(OCC(F)(F)F)nn2"}, {"compound_id": 3256510, "pref_name": "3-ETHYL-5-[(3-METHYLTHIAZOLIDIN-2-YLIDENE)ETHYLIDENE]RHODANINE", "inchikey": "WBOILOFIBGGYFC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14N2OS3/c1-3-13-10(14)8(17-11(13)15)4-5-9-12(2)6-7-16-9/h4-5H,3,6-7H2,1-2H3", "smiles": "O=C1C(SC(=S)N1CC)=CC=C2SCCN2C"}, {"compound_id": 3203973, "pref_name": "PHOSPHONIC ACID, ISODECYL PHENYL ESTER", "inchikey": "ZBVHUZUYKPCRFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O3P/c1-15(2)11-7-4-3-5-10-14-18-20(17)19-16-12-8-6-9-13-16/h6,8-9,12-13,15H,3-5,7,10-11,14H2,1-2H3/q+1", "smiles": "CC(C)CCCCCCCO[P+](=O)Oc1ccccc1"}, {"compound_id": 3259936, "pref_name": "POTASSIUM N-HYDROXYLAURAMIDATE", "inchikey": "HINLVYCXMWGFEP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25NO2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13-15/h15H,2-11H2,1H3,(H,13,14)", "smiles": "O=C(NO)CCCCCCCCCCC"}, {"compound_id": 3444426, "pref_name": "(S)-2-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ACETAMIDO)-3-PHENYLPROPANOIC ACID", "inchikey": "VFRMMZSMBARKPZ-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H16N4O5/c1-10-16-8-14(19(23)24)18(10)9-13(20)17-12(15(21)22)7-11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3,(H,17,20)(H,21,22)/t12-/m0/s1", "smiles": "Cc1ncc([N+](=O)[O-])n1CC(=O)N[C@@H](Cc2ccccc2)C(=O)O"}, {"compound_id": 3228381, "pref_name": "BENCLONIDINE", "inchikey": "YHEMKMZUJKPOCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl2N3O/c17-12-7-4-8-13(18)14(12)20-16-19-9-10-21(16)15(22)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)", "smiles": "Clc1cccc(Cl)c1NC2=NCCN2C(=O)c3ccccc3"}, {"compound_id": 3204066, "pref_name": "1-PENTENE, 5-BROMO-", "inchikey": "LPNANKDXVBMDKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9Br/c1-2-3-4-5-6/h2H,1,3-5H2", "smiles": "BrCCCC=C"}, {"compound_id": 2125688, "pref_name": "ACOTIAMIDE", "inchikey": "TWHZNAUBXFZMCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)", "smiles": "COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC"}, {"compound_id": 3206987, "pref_name": "(-)-CARYOPHYLLENE OXIDE", "inchikey": "NVEQFIOZRFFVFW-RGCMKSIDSA-N", "inchi": "InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1", "smiles": "CC1(CC2C1CCC3(C(O3)CCC2=C)C)C"}, {"compound_id": 3254794, "pref_name": "(2S,3S,4S,5R)-6-[2-[4-(3-ETHYNYLANILINO)-6-(2-METHOXYETHOXY)QUINAZOLIN-7-YL]OXYETHOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "XIXVMGWVZKBHGH-JNKBPBDDSA-N", "inchi": "InChI=1S/C27H29N3O10/c1-3-15-5-4-6-16(11-15)30-25-17-12-19(37-8-7-36-2)20(13-18(17)28-14-29-25)38-9-10-39-27-23(33)21(31)22(32)24(40-27)26(34)35/h1,4-6,11-14,21-24,27,31-33H,7-10H2,2H3,(H,34,35)(H,28,29,30)/t21-,22-,23+,24-,27?/m0/s1", "smiles": "C#Cc1cccc(c1)Nc1c2cc(c(cc2ncn1)OCCOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OCCOC"}, {"compound_id": 3215355, "pref_name": "4,6-DIMETHYLINDAN-5-OL", "inchikey": "XWKMVRQWLRRRBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-7-6-9-4-3-5-10(9)8(2)11(7)12/h6,12H,3-5H2,1-2H3", "smiles": "Cc1cc2c(CCC2)c(C)c1O"}, {"compound_id": 3428048, "pref_name": "PYRIDIN-3-YLMETHYL 4-(2-AMINO-4-METHOXYPHENYLCARBAMOYL)BENZYLCARBAMATE ", "inchikey": "PHTXCUZYAWQMQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O4/c1-29-18-8-9-20(19(23)11-18)26-21(27)17-6-4-15(5-7-17)13-25-22(28)30-14-16-3-2-10-24-12-16/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)", "smiles": "COc1ccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c(N)c1"}, {"compound_id": 2320730, "pref_name": "MENADIOL DIPHOSPHORIC ACID", "inchikey": "JTNHOVZOOVVGHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)", "smiles": "Cc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O"}, {"compound_id": 3431848, "pref_name": "2-HYDRAZINO-4-CHLORO-1,3-BENZOTHIAZOLE ", "inchikey": "VATAQQYXLCOZEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClN3S/c8-4-2-1-3-5-6(4)10-7(11-9)12-5/h1-3H,9H2,(H,10,11)", "smiles": "NNc1nc2c(Cl)cccc2s1"}, {"compound_id": 3244596, "pref_name": "4-FLUOROANILINE", "inchikey": "KRZCOLNOCZKSDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2", "smiles": "NC1=CC=C(F)C=C1"}, {"compound_id": 3242367, "pref_name": "3-\u00df,21-DIHYDROXYPREGN-5-EN-20-ONE DI(ACETATE)", "inchikey": "UVOTXHBDYFWIBF-YLCICSEWSA-N", "inchi": "InChI=1/C25H36O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5,18-22H,6-14H2,1-4H3", "smiles": "O=C(OCC(=O)C1CCC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC12C)C"}, {"compound_id": 3444898, "pref_name": "[1-(4-NITRO-BENZENESULFONYL)-PIPERIDIN-4-YL]-DIPHENYL-METHANOL", "inchikey": "XIAIPZQCWRMFIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O5S/c27-24(19-7-3-1-4-8-19,20-9-5-2-6-10-20)21-15-17-25(18-16-21)32(30,31)23-13-11-22(12-14-23)26(28)29/h1-14,21,27H,15-18H2", "smiles": "OC(C1CCN(CC1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])(c3ccccc3)c4ccccc4"}, {"compound_id": 3232373, "pref_name": "ISOCYANIC ACID, POLYMETHYLENEPOLYPHENYLENE ESTER, POLYMER WITH 1,2-ETHANEDIAMINE, METHYLOXIRANE AND 1,2-PROPANEDIOL", "inchikey": "XFMNFBDXCNBNKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4N2O2/c12-4-10-8-2-1-6-3-7(6)9(8)11-5-13/h1-2H,3H2", "smiles": "CC(O)CO.CC1CO1.NCCN.O=C=Nc2ccc3Cc3c2N=C=O"}, {"compound_id": 2128475, "pref_name": "TIPIFARNIB", "inchikey": "PLHJCIYEEKOWNM-HHHXNRCGSA-N", "inchi": "InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1", "smiles": "Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C"}, {"compound_id": 3230875, "pref_name": "O-METHYL [2-(2-TERT-BUTYL-6-METHOXYPYRIMIDIN-4-YL)ETHYL]PHOSPHONOTHIOATE", "inchikey": "YNYJCXXOTFZQBS-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H21N2O3PS/c1-12(2,3)11-13-9(8-10(14-11)16-4)6-7-18(15,19)17-5/h8H,6-7H2,1-5H3,(H,15,19)/t18-/m1/s1", "smiles": "COC1=NC(=NC(CCP([O-])(=S)OC)=C1)C(C)(C)C"}, {"compound_id": 3230494, "pref_name": "4-METHYLAZOBENZENE", "inchikey": "GIJSVMOPNUOZBC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12N2/c1-11-7-9-13(10-8-11)15-14-12-5-3-2-4-6-12/h2-10H,1H3", "smiles": "N(=NC1=CC=C(C=C1)C)C=2C=CC=CC2"}, {"compound_id": 3220728, "pref_name": "5,5-DIMETHYL-2-VINYL-1,3-DIOXANE", "inchikey": "QTKAQSUDWKTUTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-4-7-9-5-8(2,3)6-10-7/h4,7H,1,5-6H2,2-3H3", "smiles": "CC1(C)COC(OC1)C=C"}, {"compound_id": 3203512, "pref_name": "METHYL 4-FLUOROBENZOYLACETATE", "inchikey": "HGLVYXXPRSNKQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9FO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3", "smiles": "COC(=O)CC(=O)c1ccc(F)cc1"}, {"compound_id": 3213086, "pref_name": "HETOLIN", "inchikey": "SWDPECKACXBPCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25Cl3N2O/c1-30-14-16-31(17-15-30)25(32)18-26(19-2-8-22(27)9-3-19,20-4-10-23(28)11-5-20)21-6-12-24(29)13-7-21/h2-13H,14-18H2,1H3", "smiles": "CN1CCN(CC1)C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3239566, "pref_name": "MYRISTYL ETHYLHEX- ANOATE", "inchikey": "YYVIVUWGOOIWIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-24-22(23)21(6-3)19-8-5-2/h21H,4-20H2,1-3H3", "smiles": "CCCCCCCCCCCCCCOC(=O)C(CC)CCCC"}, {"compound_id": 3435779, "pref_name": "N'-(4-(2-NITROPHENYLAMINO)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "JHTPIUMHLILCAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N10O3/c31-17(13-8-11-21-12-9-13)28-29-20-26-18(23-14-5-1-2-6-15(14)30(32)33)25-19(27-20)24-16-7-3-4-10-22-16/h1-12H,(H,28,31)(H3,22,23,24,25,26,27,29)", "smiles": "[O-][N+](=O)c1ccccc1Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2"}, {"compound_id": 3444181, "pref_name": "N-(5-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-METHOXY-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)METHANESULFONAMIDE", "inchikey": "FFEGDIRNHJDART-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O3S/c1-21-13-7-6-10-11(14(13)18-22(2,19)20)4-3-5-12(10)15-16-8-9-17-15/h6-7,12,18H,3-5,8-9H2,1-2H3,(H,16,17)", "smiles": "COc1ccc2C(CCCc2c1NS(=O)(=O)C)C3=NCCN3"}, {"compound_id": 3245575, "pref_name": "SODIUM 1-AMINO-4-[[4-(BENZOYLAMINO)PHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "JDIXQZYGGNJCJZ-UHFFFAOYSA-M", "inchi": "InChI=1/C27H19N3O6S.Na/c28-24-21(37(34,35)36)14-20(22-23(24)26(32)19-9-5-4-8-18(19)25(22)31)29-16-10-12-17(13-11-16)30-27(33)15-6-2-1-3-7-15;/h1-14,29H,28H2,(H,30,33)(H,34,35,36);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=C(C=C1)NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])C=5C=CC=CC5"}, {"compound_id": 3436719, "pref_name": "2-N-ETHOXYPHTHALIMIDO-3-(4-FLUOROPHENYL)-6,6-DIPHENYL-3,3A-DIHYDRO-2H-IMIDAZO[2,1-B]PYRAZOLO[3,4-D][1,3]THIAZOL-7(6H)-ONE", "inchikey": "MBDNKDOICSEAER-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H24FN5O4S/c35-24-17-15-21(16-18-24)27-28-29(37-38(27)19-20-44-40-30(41)25-13-7-8-14-26(25)31(40)42)39-32(43)34(36-33(39)45-28,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,27-28H,19-20H2", "smiles": "Fc1ccc(cc1)C2C3SC4=NC(C(=O)N4C3=NN2CCON5C(=O)c6ccccc6C5=O)(c7ccccc7)c8ccccc8"}, {"compound_id": 3202225, "pref_name": "9,10-ANTHRACENEDIONE, 6,7-DICHLORO-1,4-BIS[(4-METHYLPHENYL)AMINO]-", "inchikey": "UHUSIGIXPSHDGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20Cl2N2O2/c1-15-3-7-17(8-4-15)31-23-11-12-24(32-18-9-5-16(2)6-10-18)26-25(23)27(33)19-13-21(29)22(30)14-20(19)28(26)34/h3-14,31-32H,1-2H3", "smiles": "Cc1ccc(Nc2c3C(=O)c4c(cc(Cl)c(Cl)c4)C(=O)c3c(Nc3ccc(C)cc3)cc2)cc1"}, {"compound_id": 3452856, "pref_name": "4-{[3,5,5-TRIMETHYLCYCLOHEX-2-EN-1-YLIDENE]AMINO}BUTANOICACID", "inchikey": "VHHKAMMFHOSQJC-KAMYIIQDSA-N", "inchi": "InChI=1S/C13H21NO2/c1-10-7-11(9-13(2,3)8-10)14-6-4-5-12(15)16/h7H,4-6,8-9H2,1-3H3,(H,15,16)/b14-11-", "smiles": "CC1=C\\C(=N\\CCCC(=O)O)\\CC(C)(C)C1"}, {"compound_id": 3236831, "pref_name": "METHYL 5-CYCLOHEXYL-3-METHYL-5-OXOPENTENE-1-OATE", "inchikey": "BICXXVISHWTVBS-MDZDMXLPSA-N", "inchi": "InChI=1S/C13H20O3/c1-10(9-13(15)16-2)8-12(14)11-6-4-3-5-7-11/h9,11H,3-8H2,1-2H3/b10-9+", "smiles": "COC(=O)C=C(C)CC(=O)C1CCCCC1"}, {"compound_id": 3222390, "pref_name": "2-[(2-CHLOROBENZYL)THIO]-6-METHYLPYRIMIDIN-4-OL", "inchikey": "JMFQIUITYYSCIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClN2OS/c1-8-6-11(16)15-12(14-8)17-7-9-4-2-3-5-10(9)13/h2-6H,7H2,1H3,(H,14,15,16)", "smiles": "CC1=CC(=O)N=C(N1)SCC2=CC=CC=C2Cl"}, {"compound_id": 3242834, "pref_name": "RESIN ACIDS AND ROSIN ACIDS, ESTERS WITH PENTAERYTHRITOL", "inchikey": "KFQMNUPIUPNWIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34O2/c1-16(2)17-5-7-19-18(11-17)6-8-20-22(19,3)9-4-10-25(20)21(26)27-15-23-12-24(25,13-23)14-23/h6,11,16,19-20H,4-5,7-10,12-15H2,1-3H3", "smiles": "CC(C)C1=CC2=CCC3C(C)(CCCC33C(=O)OCC45CC3(C4)C5)C2CC1"}, {"compound_id": 3239578, "pref_name": "DIBENZOCYCLOHEPTATRIENE", "inchikey": "QPJORFLSOJAUNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-10H,11H2", "smiles": "C1c2c(cccc2)C=Cc2c1cccc2"}, {"compound_id": 3451073, "pref_name": "N-(2,4-DIMETHOXYBENZYL)DODECANAMIDE", "inchikey": "TZQVNOUPMYEVIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35NO3/c1-4-5-6-7-8-9-10-11-12-13-21(23)22-17-18-14-15-19(24-2)16-20(18)25-3/h14-16H,4-13,17H2,1-3H3,(H,22,23)", "smiles": "CCCCCCCCCCCC(=O)NCc1ccc(OC)cc1OC"}, {"compound_id": 3218270, "pref_name": "PHENOL, 4-(1-ETHYLHEXYL)-", "inchikey": "RVKRSEBIQIUEBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-3-5-6-7-12(4-2)13-8-10-14(15)11-9-13/h8-12,15H,3-7H2,1-2H3", "smiles": "CCCCCC(CC)c1ccc(O)cc1"}, {"compound_id": 3221268, "pref_name": "BIS(1-CHLORO-2-PROPYL)(2-CHLOROPROPYL)PHOSPHATE - TCPP-2", "inchikey": "NISNGFDWZYZNPT-UHFFFAOYSA-N", "smiles": "O=P(OC(C)CCl)(OC(C)CCl)OCC(Cl)C"}, {"compound_id": 2123375, "pref_name": "CELECOXIB", "inchikey": "RZEKVGVHFLEQIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)", "smiles": "Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1"}, {"compound_id": 3452859, "pref_name": "3-AMINO-N'-[1,2-DIHYDROXY-10-OXO-9,10-DIHYDROANTHRACENE-9-YLIDENE]BENZOHYDRAZIDE", "inchikey": "WPPLYYOOMJYZTO-NKFKGCMQSA-N", "inchi": "InChI=1S/C21H15N3O4/c22-12-5-3-4-11(10-12)21(28)24-23-18-13-6-1-2-7-14(13)19(26)15-8-9-16(25)20(27)17(15)18/h1-10,25,27H,22H2,(H,24,28)/b23-18-", "smiles": "Nc1cccc(c1)C(=O)N\\N=C/2\\c3ccccc3C(=O)c4ccc(O)c(O)c24"}, {"compound_id": 3220657, "pref_name": "AMQUINATE", "inchikey": "OXWJVQPXMGUGPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O3/c1-5-8-12-9-13-15(10-16(12)20(6-2)7-3)19-11-14(17(13)21)18(22)23-4/h9-11,14H,5-8H2,1-4H3", "smiles": "CCCc1cc2C(=O)C(=CNc2cc1N(CC)CC)C(=O)OC"}, {"compound_id": 3448027, "pref_name": "2-METHYL-(E)-2-PENTENAL", "inchikey": "IDEYZABHVQLHAF-GQCTYLIASA-N", "inchi": "InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+", "smiles": "CC\\C=C(/C)\\C=O"}, {"compound_id": 3217152, "pref_name": "(S)-2-HYDRAZINO-3-(4-HYDROXY-3-METHOXYPHENYL)-2-METHYLPROPIONIC ACID", "inchikey": "CZEXQBQCMOVXGP-NSHDSACASA-N", "inchi": "InChI=1S/C11H16N2O4/c1-11(13-12,10(15)16)6-7-3-4-8(14)9(5-7)17-2/h3-5,13-14H,6,12H2,1-2H3,(H,15,16)/t11-/m1/s1", "smiles": "COc1cc(CC(C)(NN)C(=O)O)ccc1O"}, {"compound_id": 3209007, "pref_name": "ACETIC ACID, 2,2'-[METHYLENEBIS(THIO)]BIS-", "inchikey": "CZEVAMMETWVBOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)", "smiles": "OC(=O)CSCSCC(=O)O"}, {"compound_id": 3457032, "pref_name": "6-ETHYL-6-METHYL-2-METHYLSULFANYL-5,8-DIHYDRO-6H-THIOPYRANO[4',3':4,5]THIENO[2,3-D]PYRIMIDIN-4-OL", "inchikey": "AQYOCGSVJFVKPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2OS3/c1-4-13(2)5-7-8(6-18-13)19-11-9(7)10(16)14-12(15-11)17-3/h4-6H2,1-3H3,(H,14,15,16)", "smiles": "CCC1(C)Cc2c(CS1)sc3nc(SC)nc(O)c23"}, {"compound_id": 3243337, "pref_name": "PRISOTINOL", "inchikey": "WQRPBKUCJBWQRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O/c1-8(2)13-9(3)6-10-4-5-11(14)7-12-10/h4-5,7-9,13-14H,6H2,1-3H3", "smiles": "CC(C)NC(C)Cc1ccc(O)cn1"}, {"compound_id": 3456305, "pref_name": "BUTYL 2-(2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANAMIDO)ACETATE", "inchikey": "YXDCKNLSSCDATR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22Cl2N2O5/c1-3-4-9-27-18(25)12-23-19(26)13(2)28-15-5-7-16(8-6-15)29-20-17(22)10-14(21)11-24-20/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,23,26)", "smiles": "CCCCOC(=O)CNC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 3434221, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-ETHOXY-N-ETHYL-1-METHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "WTMPDBNGLLWXDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN4O3/c1-4-20(11-12-6-8-14(17)18-10-12)16-13(21(22)23)7-9-15(19(16)3)24-5-2/h6,8,10,15H,4-5,7,9,11H2,1-3H3", "smiles": "CCOC1CCC(=C(N(CC)Cc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3453080, "pref_name": "4-(4-CHLOROPHENOXY)METHYL-2-[2-(3-METHYLPHENOXYMETHYL)PHENYL]-[1,3]-THIAZOLE", "inchikey": "KWAWKORMPGVVQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20ClNO2S/c1-17-5-4-7-22(13-17)27-14-18-6-2-3-8-23(18)24-26-20(16-29-24)15-28-21-11-9-19(25)10-12-21/h2-13,16H,14-15H2,1H3", "smiles": "Cc1cccc(OCc2ccccc2c3nc(COc4ccc(Cl)cc4)cs3)c1"}, {"compound_id": 3206816, "pref_name": "O-TOLYL ISOBUTYRATE", "inchikey": "FDJBDZVTTXWIQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-8(2)11(12)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3", "smiles": "CC(C)C(=O)Oc1c(C)cccc1"}, {"compound_id": 2318902, "pref_name": "ICILLIN", "inchikey": "RCEFMOGVOYEGJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)", "smiles": "O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O"}, {"compound_id": 3452727, "pref_name": "6-(4-(7-PHENOXYHEPTYL)PIPERAZIN-1-YL)HEXAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "ATBXXEIYPRNSHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H41N3O.3ClH/c24-15-9-2-4-11-17-26-20-18-25(19-21-26)16-10-3-1-5-12-22-27-23-13-7-6-8-14-23;;;/h6-8,13-14H,1-5,9-12,15-22,24H2;3*1H", "smiles": "Cl.Cl.Cl.NCCCCCCN1CCN(CCCCCCCOc2ccccc2)CC1"}, {"compound_id": 3221854, "pref_name": "4-PENTENOIC ACID, 2-METHYL-, ETHYL ESTER", "inchikey": "BDBGKYIBDXAVMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3", "smiles": "CCOC(=O)C(C)CC=C"}, {"compound_id": 3428443, "pref_name": "TERT-BUTYL 4'-((1-(5-BENZAMIDO-2-(TRIFLUOROMETHYL)PHENYL)-5-OXO-3-PROPYL-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "YTULTWSYNAMEQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H35F4N5O6S/c1-5-11-32-43-46(30-21-26(18-19-28(30)37(39,40)41)42-33(47)23-12-7-6-8-13-23)35(49)45(32)22-25-17-16-24(20-29(25)38)27-14-9-10-15-31(27)53(50,51)44-34(48)52-36(2,3)4/h6-10,12-21H,5,11,22H2,1-4H3,(H,42,47)(H,44,48)", "smiles": "CCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5ccccc5)ccc4C(F)(F)F"}, {"compound_id": 3243377, "pref_name": "2-[(3-AMINO-4-METHOXYPHENYL)SULPHONYL]ETHYL HYDROGEN SULPHATE", "inchikey": "WODJSCQBFSWEPY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO7S2/c1-16-9-3-2-7(6-8(9)10)18(11,12)5-4-17-19(13,14)15/h2-3,6H,4-5,10H2,1H3,(H,13,14,15)", "smiles": "O=S(=O)(O)OCCS(=O)(=O)C1=CC=C(OC)C(N)=C1"}, {"compound_id": 3446045, "pref_name": "(S)-3-(3-(3-ACETYLPHENYL)-1-(2-HYDROXYBENZYL)UREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "IAYMBBTYOUEHSA-WJYDCKGNSA-N", "inchi": "InChI=1S/C27H33N3O8/c1-15(31)16-9-7-10-18(12-16)29-26(34)30(14-17-8-5-6-11-20(17)32)19(13-21(28)33)22-23(35-4)24-25(36-22)38-27(2,3)37-24/h5-12,19,22-25,32H,13-14H2,1-4H3,(H2,28,33)(H,29,34)/t19-,22+,23-,24+,25+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(Cc3ccccc3O)C(=O)Nc4cccc(c4)C(=O)C"}, {"compound_id": 3433233, "pref_name": "(DIETHOXYPHOSPHORYL)METHYL 2-(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "UUPIDFNNLNENHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17Cl2O6P/c1-3-20-22(17,21-4-2)9-19-13(16)8-18-12-6-5-10(14)7-11(12)15/h5-7H,3-4,8-9H2,1-2H3", "smiles": "CCOP(=O)(COC(=O)COc1ccc(Cl)cc1Cl)OCC"}, {"compound_id": 3238972, "pref_name": "1-CHLORODIBENZOFURAN", "inchikey": "WRSMJZYBNIAAEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7ClO/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-7H", "smiles": "ClC1=C2C(OC3=CC=CC=C23)=CC=C1"}, {"compound_id": 3458827, "pref_name": "(E)-2-HYDROXY-N'-(4-METHOXYBENZYLIDENE)-4-METHYLBENZOHYDRAZIDE", "inchikey": "NXCFIDIKSHSTJH-LICLKQGHSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-11-3-8-14(15(19)9-11)16(20)18-17-10-12-4-6-13(21-2)7-5-12/h3-10,19H,1-2H3,(H,18,20)/b17-10+", "smiles": "COc1ccc(\\C=N\\NC(=O)c2ccc(C)cc2O)cc1"}, {"compound_id": 3450761, "pref_name": "(E/Z)-7-(4-CHLOROPHENYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOLE-3-CARBALDEHYDE O-ALLYL OXIME", "inchikey": "AWKCLSXRDBENDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2O3/c1-2-8-21-18-10-14-13-7-9-20-16(15(13)19-22-14)11-3-5-12(17)6-4-11/h2-6,10,16H,1,7-9H2", "smiles": "Clc1ccc(cc1)C2OCCc3c(onc23)\\C=N\\OCC=C"}, {"compound_id": 3218004, "pref_name": "CYANURIC TRIAZIDE", "inchikey": "ZUPCFSAANMTUHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3N12/c4-13-10-1-7-2(11-14-5)9-3(8-1)12-15-6/h4-6H/q+3", "smiles": "[N-]=[N+]=Nc1nc(N=[N+]=[N-])nc(N=[N+]=[N-])n1"}, {"compound_id": 3204832, "pref_name": "10-UNDECENOIC ACID, 1-METHYLETHYL ESTER", "inchikey": "SJMKHCGKNIXLKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-12-14(15)16-13(2)3/h4,13H,1,5-12H2,2-3H3", "smiles": "CC(C)OC(=O)CCCCCCCCC=C"}, {"compound_id": 3196316, "pref_name": "5-DIAZOSALICYLIC ACID", "inchikey": "JXZFHXISNKUPLK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6N2O3/c8-9-4-1-2-6(10)5(3-4)7(11)12/h1-3,6,10H,(H,11,12)", "smiles": "[N-]=[N+]=C1C=CC(O)C(=C1)C(=O)O"}, {"compound_id": 3227512, "pref_name": "BENZENESELENOL", "inchikey": "WDODWFPDZYSKIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Se/c7-6-4-2-1-3-5-6/h1-5,7H", "smiles": "[SeH]C1=CC=CC=C1"}, {"compound_id": 3436300, "pref_name": "4-(3-(4-METHOXYPHENYL)-4-{[2-(4-PHENYL-1,3-THIAZOL-2-YL)HYDRAZONO]-METHYL}-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "NAOPWNICHZIFMC-RWPZCVJISA-N", "inchi": 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"YZGCYNMNFASAOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)19-16-11-14(2)9-10-17(16)21(3,4)26-22(19,13-15)20(24)25/h9-12,16-17,23H,5-8,13H2,1-4H3,(H,24,25)", "smiles": "CCCCCC1=CC(=C2C3C=C(C=CC3C(OC2(C1)C(=O)O)(C)C)C)O"}, {"compound_id": 3219633, "pref_name": "DIISOTRIDECYL PHTHALATE", "inchikey": "BCSGAWBQJHXXSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H58O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-37-33(35)31-25-19-20-26-32(31)34(36)38-28-22-16-12-8-6-10-14-18-24-30(3)4/h19-20,25-26,29-30H,5-18,21-24,27-28H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3219955, "pref_name": "COMPOUND IV", "inchikey": "FKLJPTJMIBLJAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3", "smiles": "Cc1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2)on1"}, {"compound_id": 3194915, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2-(4-OXOPENTYL)-", "inchikey": "DPATUMDQWSJANG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO3/c1-9(15)5-4-8-14-12(16)10-6-2-3-7-11(10)13(14)17/h2-3,6-7H,4-5,8H2,1H3", "smiles": "CC(=O)CCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3231948, "pref_name": "METIZOLINE", "inchikey": "NDNKHWUXXOFHTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5H,6-8H2,1H3,(H,14,15)", "smiles": "[H+].[Cl-].Cc1sc2ccccc2c1CC3=NCCN3"}, {"compound_id": 3248251, "pref_name": "6-DODECYL-1,2-DIHYDRO-2,2,4-TRIMETHYLQUINOLINE", "inchikey": "DOFLWDGGNKBGSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H39N/c1-5-6-7-8-9-10-11-12-13-14-15-21-16-17-23-22(18-21)20(2)19-24(3,4)25-23/h16-19,25H,5-15H2,1-4H3", "smiles": "CCCCCCCCCCCCc1cc2c(NC(C)(C)C=C2C)cc1"}, {"compound_id": 3218557, "pref_name": "ALPHA-CHLOROHYDRIN, (-)-", "inchikey": "SSZWWUDQMAHNAQ-VKHMYHEASA-N", "inchi": "InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1", "smiles": "OC[C@@H](O)CCl"}, {"compound_id": 3249593, "pref_name": 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"InChI=1S/C22H19N3OS/c1-14-13-25(20(26)19(14)16-9-5-4-8-15(16)12-23)22(2,3)21-24-17-10-6-7-11-18(17)27-21/h4-11H,13H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccccc4C#N"}, {"compound_id": 3204093, "pref_name": "1,6-DICYANOHEXANE", "inchikey": "BTNXBLUGMAMSSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2", "smiles": "N#CCCCCCCC#N"}, {"compound_id": 3199228, "pref_name": "2-METHYLOCTANAL", "inchikey": "ZKPFRIDJMMOODR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3", "smiles": "CCCCCCC(C)C=O"}, {"compound_id": 3459144, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(2-HYDROXYNAPHTHALEN-1-YL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "HPRNEDPPMGWBAS-JQIJEIRASA-N", "inchi": "InChI=1S/C28H21N3O3S/c32-25(16-14-22-21-6-2-1-5-18(21)11-15-26(22)33)19-9-12-20(13-10-19)29-27(34)17-35-28-30-23-7-3-4-8-24(23)31-28/h1-16,33H,17H2,(H,29,34)(H,30,31)/b16-14+", "smiles": "Oc1ccc2ccccc2c1\\C=C\\C(=O)c3ccc(NC(=O)CSc4nc5ccccc5[nH]4)cc3"}, {"compound_id": 3260941, "pref_name": "2-[[4-[[2-CHLORO-4-(METHYLSULPHONYL)PHENYL]AZO]PHENYL]ETHYLAMINO]ETHANOL", "inchikey": "UPYIXQFXIPOBKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H20ClN3O3S/c1-3-21(10-11-22)14-6-4-13(5-7-14)19-20-17-9-8-15(12-16(17)18)25(2,23)24/h4-9,12,22H,3,10-11H2,1-2H3", "smiles": "O=S(=O)(C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CCO)C(Cl)=C1)C"}, {"compound_id": 2126018, "pref_name": "BMS-214662", "inchikey": "OLCWFLWEHWLBTO-HSZRJFAPSA-N", "inchi": "InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1", "smiles": "N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1"}, {"compound_id": 3230877, "pref_name": "2,2'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[N-(2-CHLOROPHENYL)-3-OXOBUTYRAMIDE]", "inchikey": "KPSPKGJSHVSNQT-UHFFFAOYSA-N", "inchi": "InChI=1/C32H24Cl4N6O4/c1-17(43)29(31(45)37-25-9-5-3-7-21(25)33)41-39-27-13-11-19(15-23(27)35)20-12-14-28(24(36)16-20)40-42-30(18(2)44)32(46)38-26-10-6-4-8-22(26)34/h3-16,29-30H,1-2H3,(H,37,45)(H,38,46)", "smiles": "O=C(NC=1C=CC=CC1Cl)C(N=NC=2C=CC(=CC2Cl)C3=CC=C(N=NC(C(=O)NC=4C=CC=CC4Cl)C(=O)C)C(Cl)=C3)C(=O)C"}, {"compound_id": 3207211, "pref_name": "5-(HYDROXYMETHYL)-3-PHENYL-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "HRXXSWPUYDARQL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10N2O2S/c13-6-8-9(14)12(10(15)11-8)7-4-2-1-3-5-7/h1-5,8,13H,6H2,(H,11,15)", "smiles": "O=C1N(C=2C=CC=CC2)C(=S)NC1CO"}, {"compound_id": 3431323, "pref_name": "2,6-BIS-(3,4-DIMETHOXY-BENZYLIDENE)-CYCLOHEXANONE ", "inchikey": "YOTDZZKBJHGVNA-KLCVKJMQSA-N", "inchi": "InChI=1S/C24H26O5/c1-26-20-10-8-16(14-22(20)28-3)12-18-6-5-7-19(24(18)25)13-17-9-11-21(27-2)23(15-17)29-4/h8-15H,5-7H2,1-4H3/b18-12+,19-13+", "smiles": "COc1ccc(\\C=C\\2/CCC\\C(=C/c3ccc(OC)c(OC)c3)\\C2=O)cc1OC"}, {"compound_id": 3219148, "pref_name": 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"InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,10-12H,5-7,9H2,1-4H3/t11-,12+,15+/m0/s1", "smiles": "CC(C)[C@@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1"}, {"compound_id": 3455261, "pref_name": "4-HEXANOYL-3-MESITYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "FHBCZRQGRHEHHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30O3/c1-5-6-7-10-18(24)21-20(19-16(3)13-15(2)14-17(19)4)22(25)26-23(21)11-8-9-12-23/h13-14H,5-12H2,1-4H3", "smiles": "CCCCCC(=O)C1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C"}, {"compound_id": 3239980, "pref_name": "1H,1H,9H-HEXADECAFLUORO-1-NONANOL", "inchikey": "MSXVQELLSMPBFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4F16O/c10-2(11)4(14,15)6(18,19)8(22,23)9(24,25)7(20,21)5(16,17)3(12,13)1-26/h2,26H,1H2", "smiles": "C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3228936, "pref_name": "CYCLOHEXANOL, 5-METHYL-2-(1-METHYLETHYL)-, ACETATE", "inchikey": "XHXUANMFYXWVNG-UHFFFAOYSA-N", "smiles": "CC1CCC(C(C)C)C(C1)OC(C)=O"}, {"compound_id": 3233881, "pref_name": "GLYCEROL 1,3-DIMETHACRYLATE  CHECK CAS", "inchikey": "OQHMGFSAURFQAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O5/c1-7(2)10(13)15-5-9(12)6-16-11(14)8(3)4/h9,12H,1,3,5-6H2,2,4H3", "smiles": "CC(=C)C(=O)OCC(O)COC(=O)C(=C)C"}, {"compound_id": 3193478, "pref_name": "1-CHLORO-2-METHYLPROPAN-2-OL", "inchikey": "JNOZGFXJZQXOSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9ClO/c1-4(2,6)3-5/h6H,3H2,1-2H3", "smiles": "CC(C)(O)CCl"}, {"compound_id": 3205754, "pref_name": "C.I. PIGMENT YELLOW 191", "inchikey": "IAOFMMGWUKSXJG-RZLHGTIFSA-L", "inchi": "InChI=1/C17H15ClN4O7S2.Ca/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);/q;+2/p-2/b20-19+;", "smiles": "[Ca++].CC1=NN(C(=O)C1N=NC1=C(C=C(C)C(Cl)=C1)S([O-])(=O)=O)C1=CC=CC(=C1)S([O-])(=O)=O"}, {"compound_id": 3251853, "pref_name": "3,6-DIMETHYLPIPERAZINE-2,5-DIONE", "inchikey": "WWISPHBAYBECQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)", "smiles": "O=C1NC(C(=O)NC1C)C"}, {"compound_id": 3237554, "pref_name": "4-CYANO-2,6-DIIODOPHENYL HEPTANOATE", "inchikey": "GIOFUTQKURPXPS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15I2NO2/c1-2-3-4-5-6-13(18)19-14-11(15)7-10(9-17)8-12(14)16/h7-8H,2-6H2,1H3", "smiles": "N#CC1=CC(I)=C(OC(=O)CCCCCC)C(I)=C1"}, {"compound_id": 3236932, "pref_name": "N-ETHYLTETRAHYDROFURFURYLAMINE", "inchikey": "HLSDMLXXPIEJFI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO/c1-2-8-6-7-4-3-5-9-7/h7-8H,2-6H2,1H3", "smiles": "O1CCCC1CNCC"}, {"compound_id": 3448818, "pref_name": "2-[1-(4-FLUOROBENZYL)-1H-BENZIMIDAZOL-2-YL]-5-ISOPROPYL-THIO-1,3,4-OXADIAZOLE", "inchikey": "JHFNGWCKAQRHJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17FN4OS/c1-12(2)26-19-23-22-18(25-19)17-21-15-5-3-4-6-16(15)24(17)11-13-7-9-14(20)10-8-13/h3-10,12H,11H2,1-2H3", "smiles": "CC(C)Sc1oc(nn1)c2nc3ccccc3n2Cc4ccc(F)cc4"}, {"compound_id": 3204089, "pref_name": "2,5-DIMETHOXY-4-(PHENYLAZO)ANILINE", "inchikey": "WAMNCBOYTXKHGN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15N3O2/c1-18-13-9-12(14(19-2)8-11(13)15)17-16-10-6-4-3-5-7-10/h3-9H,15H2,1-2H3", "smiles": "N(=NC=1C=C(OC)C(N)=CC1OC)C=2C=CC=CC2"}, {"compound_id": 3199757, "pref_name": "CHLOROACETALDEHYDE", "inchikey": "QSKPIOLLBIHNAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2", "smiles": "ClCC=O"}, {"compound_id": 3258008, "pref_name": "N-[(4-CHLOROPHENYL)METHYL]PYRIDIN-4-AMINE", "inchikey": "HIALJOTZJYQLCG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11ClN2/c13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12/h1-8H,9H2,(H,14,15)", "smiles": "ClC1=CC=C(C=C1)CNC=2C=CN=CC2"}, {"compound_id": 3430056, "pref_name": "2-TRIFLUOROMETHYL-5-PHENYL-6-PARA-TOLYLIMIDAZO[2,1-B]-1,3,4-THIADIAZOLE ", "inchikey": "FJEHTCLWXIAKMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12F3N3S/c1-11-7-9-12(10-8-11)14-15(13-5-3-2-4-6-13)24-17(22-14)25-16(23-24)18(19,20)21/h2-10H,1H3", "smiles": "Cc1ccc(cc1)c2nc3sc(nn3c2c4ccccc4)C(F)(F)F"}, {"compound_id": 3248215, "pref_name": "SODIUM S-(2-(METHYLAMINO)-2-OXOETHYL) THIOSULPHATE", "inchikey": "CEYNVXHLYOPGKZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H7NO4S2/c1-4-3(5)2-9-10(6,7)8/h2H2,1H3,(H,4,5)(H,6,7,8)", "smiles": "[Na+].CNC(=O)CSS(=O)(=O)[O-]"}, {"compound_id": 2128034, "pref_name": "RESVERATROL", "inchikey": "LUKBXSAWLPMMSZ-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+", "smiles": "Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1"}, {"compound_id": 3442393, "pref_name": "O,O-DIMETHYL(4-CHLORO-3-METHYLPHENOXYACETOXY)(FURAN-2-YL)METHYLPHOSPHONATE ", "inchikey": "ZYJMSPCXTPLJOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClO7P/c1-11-9-12(6-7-13(11)17)23-10-15(18)24-16(14-5-4-8-22-14)25(19,20-2)21-3/h4-9,16H,10H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)c(C)c1)c2occc2"}, {"compound_id": 3244450, "pref_name": "A-D-RIBOFURANOSE 5-(DIHYDROGEN PHOSPHATE) 1-(TRIHYDROGEN DIPHOSPHATE)", "inchikey": "PQGCEDQWHSBAJP-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)", "smiles": "OC1C(O)C(OP(=O)(O)OP(=O)(O)O)OC1COP(=O)(O)O"}, {"compound_id": 3258591, "pref_name": "2-NONEN-1-OL", "inchikey": "NSSALFVIQPAIQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+", "smiles": "CCCCCC/C=C/CO"}, {"compound_id": 3231153, "pref_name": "TETRAALLYLOXIRANE", "inchikey": "DPRYWFZTIZNBKU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O/c1-5-9-13(10-6-2)14(15-13,11-7-3)12-8-4/h5-8H,1-4,9-12H2", "smiles": "O1C(CC=C)(CC=C)C1(CC=C)CC=C"}, {"compound_id": 3250759, "pref_name": "NONANOIC ACID", "inchikey": "FBUKVWPVBMHYJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)", "smiles": "CCCCCCCCC(O)=O"}, {"compound_id": 3458027, "pref_name": "8-BENZOYL-5-IMINO-4-METHYL-2-(PHENYLAMINO)-6,7,8,9-TETRAHYDRO-5H-PYRIMIDO[4,5-C]AZEPINE-6-CARBONITRILE", "inchikey": "UQEMARHRIVIATB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N6O/c1-15-20-19(28-23(26-15)27-18-10-6-3-7-11-18)14-29(13-17(12-24)21(20)25)22(30)16-8-4-2-5-9-16/h2-11,17,25H,13-14H2,1H3,(H,26,27,28)", "smiles": "Cc1nc(Nc2ccccc2)nc3CN(CC(C#N)C(=N)c13)C(=O)c4ccccc4"}, {"compound_id": 3197505, "pref_name": "CALCIUM FUMARATE", "inchikey": "HDRTWMBOUSPQON-TYYBGVCCSA-L", "inchi": "InChI=1S/C4H4O4.Ca/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1+;", "smiles": "[Ca++].[O-]C(=O)C=CC([O-])=O"}, {"compound_id": 3260983, "pref_name": "N-(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)-3-HYDROXY-4-[[2-METHOXY-5-METHYL-4-[(METHYLAMINO)SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "YKGGTUUWVUHZIL-UHFFFAOYSA-N", "inchi": "InChI=1/C27H24N6O6S/c1-14-10-21(22(39-3)13-23(14)40(37,38)28-2)32-33-24-17-7-5-4-6-15(17)11-18(25(24)34)26(35)29-16-8-9-19-20(12-16)31-27(36)30-19/h4-13,28,34H,1-3H3,(H,29,35)(H2,30,31,36)", "smiles": "O=C1NC2=CC=C(C=C2N1)NC(=O)C3=CC=4C=CC=CC4C(N=NC=5C=C(C(=CC5OC)S(=O)(=O)NC)C)=C3O"}, {"compound_id": 3232215, "pref_name": "INDICINE", "inchikey": "SFVVQRJOGUKCEG-XTWPYSKKSA-N", "inchi": "InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1", "smiles": "CC(C)[C@@](O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12"}, {"compound_id": 3202751, "pref_name": "TETRALIN", "inchikey": "CXWXQJXEFPUFDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2", "smiles": "C1CCc2ccccc2C1"}, {"compound_id": 3222206, "pref_name": "DISODIUM [2-OLEOYLAMIDO-1-METHYLETHYL]SULFOSUCCINATE", "inchikey": "XMZNGOXSJASRSI-UHFFFAOYSA-L", "inchi": "InChI=1/C25H45NO8S.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-20-21(2)34-24(28)19-22(25(29)30)35(31,32)33;;/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,26,27)(H,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)C(CC(=O)OC(C)CNC(=O)CCCCCCCC=CCCCCCCCC)C(=O)[O-]"}, {"compound_id": 3454265, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(2-CHLOROBENZOYL)BENZOHYDRAZIDE", "inchikey": "XYKDBVSVTYPSCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N2O2/c1-18(2,3)22(17(24)13-9-5-7-11-15(13)20)21-16(23)12-8-4-6-10-14(12)19/h4-11H,1-3H3,(H,21,23)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1Cl)C(=O)c2ccccc2Cl"}, {"compound_id": 3443370, "pref_name": "ASPIRIN EUGENOL ESTER", "inchikey": "PVMKDHNAJBHURS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O5/c1-4-7-14-10-11-17(18(12-14)22-3)24-19(21)15-8-5-6-9-16(15)23-13(2)20/h4-6,8-12H,1,7H2,2-3H3", "smiles": "COc1cc(CC=C)ccc1OC(=O)c2ccccc2OC(=O)C"}, {"compound_id": 3447601, "pref_name": "1-(2,3-DIHYDRO-1H-PYRROL-1-YL)-2-(3-PHENOXYPHENYL)PROPAN-1-ONE", "inchikey": "LAMPFYVJOXPKRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO2/c1-15(19(21)20-12-5-6-13-20)16-8-7-11-18(14-16)22-17-9-3-2-4-10-17/h2-5,7-12,14-15H,6,13H2,1H3", "smiles": "CC(C(=O)N1CCC=C1)c2cccc(Oc3ccccc3)c2"}, {"compound_id": 3211799, "pref_name": "PHENOL, 2,2'-METHYLENEBIS[4-METHYL-6-NONYL-", "inchikey": "XQESJWNDTICJHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H52O2/c1-5-7-9-11-13-15-17-19-28-21-26(3)23-30(32(28)34)25-31-24-27(4)22-29(33(31)35)20-18-16-14-12-10-8-6-2/h21-24,34-35H,5-20,25H2,1-4H3", "smiles": "CCCCCCCCCc1cc(C)cc(Cc2cc(C)cc(CCCCCCCCC)c2O)c1O"}, {"compound_id": 3243532, "pref_name": "2-{3,5-DIMETHOXY-4-[(PROP-2-EN-1-YL)OXY]PHENYL}ETHAN-1-AMINE", "inchikey": "JNUAYHHGCXYBHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h4,8-9H,1,5-7,14H2,2-3H3", "smiles": "COC1=CC(=CC(=C1OCC=C)OC)CCN"}, {"compound_id": 3195975, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, C7-9-ALKYL ESTERS", "inchikey": "DMVQNBGDYPFJCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O4/c1-2-3-4-5-8-11-19-15(18)13-10-7-6-9-12(13)14(16)17/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17)", "smiles": "CCCCCCCOC(=O)c1ccccc1C(O)=O"}, {"compound_id": 3452590, "pref_name": "7-(1-ALLYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-10,10-DIMETHYL-9,11-DIHYDROBENZOPYRANO[3,2-C]CHROMENE-6,8(7H)-DIONE", "inchikey": "XFCUSQONTATVOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H25NO5/c1-4-13-31-20-11-7-5-9-17(20)14-19(28(31)33)24-25-21(32)15-30(2,3)16-23(25)35-27-18-10-6-8-12-22(18)36-29(34)26(24)27/h4-12,14,24H,1,13,15-16H2,2-3H3", "smiles": "CC1(C)CC(=O)C2=C(C1)OC3=C(C2C4=Cc5ccccc5N(CC=C)C4=O)C(=O)Oc6ccccc36"}, {"compound_id": 3431854, "pref_name": "2,4-DICHLORO-N'-[(1E)-(5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE]BENZOHYDRAZIDE ", "inchikey": "CGSGUWMZNKRMIX-LSHDLFTRSA-N", "inchi": "InChI=1S/C18H13Cl3N4O/c1-11-15(17(21)25(24-11)13-5-3-2-4-6-13)10-22-23-18(26)14-8-7-12(19)9-16(14)20/h2-10H,1H3,(H,23,26)/b22-10+", "smiles": "Cc1nn(c(Cl)c1\\C=N\\NC(=O)c2ccc(Cl)cc2Cl)c3ccccc3"}, {"compound_id": 3210996, "pref_name": "HEXAMETHYLBENZENE-A1,A4-DIAMINE", "inchikey": "BQBSCHUAHABRME-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20N2/c1-7-8(2)12(6-14)10(4)9(3)11(7)5-13/h5-6,13-14H2,1-4H3", "smiles": "NCC1=C(C(=C(C(=C1C)C)CN)C)C"}, {"compound_id": 3434634, "pref_name": "(2R,3R,4R,5R)-2-(ACETOXYMETHYL)-5-(3-(4-NITROPHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-3,4-DIYL DIACETATE", "inchikey": "OYYYIPNJHZHFAB-BRSBDYLESA-N", "inchi": "InChI=1S/C19H20N4O11Se/c1-10(24)31-8-15-16(32-11(2)25)17(33-12(3)26)18(34-15)22-9-20-19(21-22)35(29,30)14-6-4-13(5-7-14)23(27)28/h4-7,9,15-18H,8H2,1-3H3/t15-,16-,17-,18-/m1/s1", "smiles": "CC(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H]1OC(=O)C)n2cnc(n2)[Se](=O)(=O)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3427937, "pref_name": "N-HYDROXY-3-(4-(3-METHYLPHENYLSULFONAMIDO)PHENYL)ACRYLAMIDE ", "inchikey": "ULRPDWFEDWSIRY-JXMROGBWSA-N", "inchi": "InChI=1S/C16H16N2O4S/c1-12-3-2-4-15(11-12)23(21,22)18-14-8-5-13(6-9-14)7-10-16(19)17-20/h2-11,18,20H,1H3,(H,17,19)/b10-7+", "smiles": "Cc1cccc(c1)S(=O)(=O)Nc2ccc(\\C=C\\C(=O)NO)cc2"}, {"compound_id": 3249949, "pref_name": "4-(1,1-DIMETHYLETHYL)-2,6-DIMETHYLBENZENE-1,3-DIAMINE", "inchikey": "MOSVLZUJVNSVIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2/c1-7-6-9(12(3,4)5)11(14)8(2)10(7)13/h6H,13-14H2,1-5H3", "smiles": "Cc1cc(c(N)c(C)c1N)C(C)(C)C"}, {"compound_id": 3258478, "pref_name": "DIETHYL CETYLMALONATE", "inchikey": "LPEPQDSUFATBAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)26-5-2)23(25)27-6-3/h21H,4-20H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3199061, "pref_name": "ALPHA-HYDROXY-N-DESMETHYLTAMOXIFEN", "inchikey": "GREXPZNIZPCGIV-IZHYLOQSSA-N", "inchi": "InChI=1S/C25H27NO2/c1-19(27)24(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-18-17-26-2/h3-16,19,26-27H,17-18H2,1-2H3/b25-24-", "smiles": "CC(/C(=C(c1ccccc1)/c1ccc(cc1)OCCNC)/c1ccccc1)O"}, {"compound_id": 3228698, "pref_name": "(R)-[(3-ETHOXY-1-METHYL-3-OXOPROP-1-ENYL)AMINO]PHENYLACETIC ACID", "inchikey": "SDGOHFKMDLYFMZ-MDZDMXLPSA-N", "inchi": "InChI=1S/C14H17NO4/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11/h4-9,13,15H,3H2,1-2H3,(H,17,18)/b10-9+", "smiles": "CCOC(=O)C=C(/C)NC(C(O)=O)c1ccccc1"}, {"compound_id": 3254110, "pref_name": "4-HYDROXYTRIMETHOPRIM", "inchikey": "FYJKTYLNKCUCLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)", "smiles": "COc1cc(Cc2c(N)[nH]c(N)nc2=O)cc(OC)c1OC"}, {"compound_id": 3212549, "pref_name": "PENTAERYTHRITOL DISTEARATE", "inchikey": "FSEJJKIPRNUIFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H80O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-43H,3-38H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3450279, "pref_name": "1-[2-BENZYLOXY-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE", "inchikey": "CSENVQMNWOFZIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2N2O/c19-15-6-7-16(17(20)10-15)18(11-22-9-8-21-13-22)23-12-14-4-2-1-3-5-14/h1-10,13,18H,11-12H2", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc3ccccc3)c(Cl)c1"}, {"compound_id": 3231196, "pref_name": "METHYL CINNAMATE", "inchikey": "CCRCUPLGCSFEDV-BQYQJAHWSA-N", "inchi": "InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3", "smiles": "COC(=O)C=CC1=CC=CC=C1"}, {"compound_id": 3211813, "pref_name": "4-NITROPHENYL N-(TERT-BUTOXYCARBONYL)-3-PHENYL-L-ALANINATE", "inchikey": "QZIWWFMMLBBICG-KRWDZBQOSA-N", "inchi": "InChI=1S/C20H22N2O6/c1-20(2,3)28-19(24)21-17(13-14-7-5-4-6-8-14)18(23)27-16-11-9-15(10-12-16)22(25)26/h4-12,17H,13H2,1-3H3,(H,21,24)/t17-/m0/s1", "smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3223328, "pref_name": "2-(1-H-BENZOTRIAZOL-1-YL)-1,1,3,3-TETRAMETHYLURONIUM TETRAFLUOROBORATE", "inchikey": "JKEKMBGUVUKMQB-UHFFFAOYSA-N", "smiles": "F[B-](F)(F)F.CN(C)C(On1nnc2ccccc21)=[N+](C)C"}, {"compound_id": 3201710, "pref_name": "ETHYL [2-AMINO-6-[(1,2-DIPHENYLETHYL)AMINO]PYRIDIN-3-YL]CARBAMATE MONOHYDROCHLORIDE", "inchikey": "XQWVQRJTEUTZRV-UHFFFAOYSA-N", "inchi": "InChI=1/C22H24N4O2.ClH/c1-2-28-22(27)25-18-13-14-20(26-21(18)23)24-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16;/h3-14,19H,2,15H2,1H3,(H,25,27)(H3,23,24,26);1H", "smiles": "Cl.O=C(OCC)NC=1C=CC(=NC1N)NC(C=2C=CC=CC2)CC=3C=CC=CC3"}, {"compound_id": 3457370, "pref_name": "(S)-2-(1-HYDROXY-BUT-2-YLAMINO)-6-[3-(2-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "HQRGSBHKKKWODU-KRWDZBQOSA-N", "inchi": "InChI=1S/C22H26N8O/c1-4-7-17(31)27-22-28-20(18-21(29-22)30(13-25-18)14(2)3)26-16-9-5-8-15(12-16)19-23-10-6-11-24-19/h5-6,8-14,17,31H,4,7H2,1-3H3,(H2,26,27,28,29)/t17-/m0/s1", "smiles": "CCC[C@H](O)Nc1nc(Nc2cccc(c2)c3ncccn3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3240912, "pref_name": "PHENOL, 4-NONYL-, BRANCHED", "inchikey": "JSFITYFUKSFPBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-13(2)7-5-3-4-6-8-14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3", "smiles": "CC(C)CCCCCCc1ccc(O)cc1"}, {"compound_id": 3441529, "pref_name": "6-(4-BROMOPHENYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "IVIYXRQJQTVGSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7BrN4S2/c12-6-1-3-7(4-2-6)14-11-15-9-8(5-13-16-9)10(17)18-11/h1-5H,(H2,13,14,15,16)", "smiles": "Brc1ccc(NC2=Nc3[nH]ncc3C(=S)S2)cc1"}, {"compound_id": 3437752, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(2-CHLOROQUINOLIN-3-YL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "IMWCCLHPBDWSNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24Cl2N4O7S/c1-3-40-27(35)23-21(17-13-15-9-5-7-11-19(15)31-25(17)29)34(33-37)22(24(42(23,38)39)28(36)41-4-2)18-14-16-10-6-8-12-20(16)32-26(18)30/h5-14,21-24H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2cc3ccccc3nc2Cl)c4cc5ccccc5nc4Cl"}, {"compound_id": 3209909, "pref_name": "2-(2-CHLOROETHYL)-1-METHYLPIPERIDINE", "inchikey": "UMYMWCKSANKFPI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16ClN/c1-10-7-3-2-4-8(10)5-6-9/h8H,2-7H2,1H3", "smiles": "CN1CCCCC1CCCl"}, {"compound_id": 3447488, "pref_name": "N-(2,4-DIFLUOROPHENYL)-1-METHYL-3-(3-(TRIFLUOROMETHYL)PHENOXY)-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "MAWAIZYYUNXDOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12F5N3O2/c1-26-9-13(16(27)24-15-6-5-11(19)8-14(15)20)17(25-26)28-12-4-2-3-10(7-12)18(21,22)23/h2-9H,1H3,(H,24,27)", "smiles": "Cn1cc(C(=O)Nc2ccc(F)cc2F)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3429398, "pref_name": "4-PHENYL-2-P-TOLYL-4,5-DIHYDROOXAZOLE", "inchikey": "ITIICSKGFPUINV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO/c1-12-7-9-14(10-8-12)16-17-15(11-18-16)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3", "smiles": "Cc1ccc(cc1)C2=NC(CO2)c3ccccc3"}, {"compound_id": 3259625, "pref_name": "RODOCAINE", "inchikey": "ICLIXBRUSBYXEV-ZBFHGGJFSA-N", "inchi": "InChI=1S/C18H25ClN2O/c1-13-5-2-8-15(19)18(13)20-17(22)10-12-21-11-4-7-14-6-3-9-16(14)21/h2,5,8,14,16H,3-4,6-7,9-12H2,1H3,(H,20,22)/t14-,16+/m1/s1", "smiles": "Cc1cccc(Cl)c1NC(=O)CCN2CCC[C@H]3CCC[C@H]23"}, {"compound_id": 3445580, "pref_name": "(4-HYDROXYPHENYL)(MORPHOLINO)METHANETHIONE", "inchikey": "LGHDQMZUHFBSQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2S/c13-10-3-1-9(2-4-10)11(15)12-5-7-14-8-6-12/h1-4,13H,5-8H2", "smiles": "Oc1ccc(cc1)C(=S)N2CCOCC2"}, {"compound_id": 3209756, "pref_name": "C2 ALKYLAMINO SULFOSUCCINATE", "inchikey": "OKOVUUMELHBCDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO5S/c1-2-7-5(8)3-4(6(7)9)13(10,11)12/h4H,2-3H2,1H3,(H,10,11,12)", "smiles": "CCN1C(=O)CC(C1=O)S(=O)(=O)O"}, {"compound_id": 3238738, "pref_name": "BROMINATED DIPHENYL ETHERS", "smiles": "[*]C1=C([*])C([*])=C(OC2=C([*])C([*])=C([*])C([*])=C2[*])C([*])=C1[*] |$_R1;;;_R1;;_R1;;;;;_R1;;_R1;;_R1;;_R1;;_R1;;_R1;;_R1$,c:1,8,16,21,t:5,12,lp:7:2,RG:_R1={Br* |$;_AP1$,lp:0:3|},LOG={_R1:;H;>0}|"}, {"compound_id": 3247705, "pref_name": "4-(ALLYLOXY)-M-XYLENE", "inchikey": "ZJSJAHBINHESJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-4-7-12-11-6-5-9(2)8-10(11)3/h4-6,8H,1,7H2,2-3H3", "smiles": "Cc1cc(C)c(OCC=C)cc1"}, {"compound_id": 3256902, "pref_name": "1,5-DIMETHYLBICYCLO[3.2.1]OCT-8-YL ACETATE", "inchikey": "PWMCEJOFYWFVPA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-9(13)14-10-11(2)5-4-6-12(10,3)8-7-11/h10H,4-8H2,1-3H3", "smiles": "O=C(OC1C2(C)CCCC1(C)CC2)C"}, {"compound_id": 3253615, "pref_name": "4'-HYDROXY-DELTAMETHRIN", "inchikey": "RLMJIYYRLVNAOJ-NSHGMRRFSA-N", "inchi": "InChI=1S/C22H19Br2NO4/c1-22(2)17(11-19(23)24)20(22)21(27)29-18(12-25)13-4-3-5-16(10-13)28-15-8-6-14(26)7-9-15/h3-11,17-18,20,26H,1-2H3/t17-,18+,20-/m0/s1", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccc(cc1)O"}, {"compound_id": 3201812, "pref_name": "2-BROMOPENTANE", "inchikey": "LGAJYTCRJPCZRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11Br/c1-3-4-5(2)6/h5H,3-4H2,1-2H3", "smiles": "BrC(C)CCC"}, {"compound_id": 3431595, "pref_name": "4-(4-((3,5-DIMETHYLPHENYL)(HYDROXYIMINO)METHYL)PYRIMIDIN-2-YLAMINO)BENZONITRILE ", "inchikey": "BOUPWVITWLLOSH-PLRJNAJWSA-N", "inchi": "InChI=1S/C20H17N5O/c1-13-9-14(2)11-16(10-13)19(25-26)18-7-8-22-20(24-18)23-17-5-3-15(12-21)4-6-17/h3-11,26H,1-2H3,(H,22,23,24)/b25-19-", "smiles": "Cc1cc(C)cc(c1)\\C(=N\\O)\\c2ccnc(Nc3ccc(cc3)C#N)n2"}, {"compound_id": 3122941, "pref_name": "OSUGACESTAT", "inchikey": "AYOUDDAETNMCBW-GSHUGGBRSA-N", "inchi": "InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/t16-,17+,22+/m0/s1", "smiles": "CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21"}, {"compound_id": 3224854, "pref_name": "O,O,S- TRIMETHYL DITHIOPHOSPHATE", "inchikey": "ILDHFYGNYDICFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9O2PS2/c1-4-6(7,5-2)8-3/h1-3H3", "smiles": "COP(=S)(OC)SC"}, {"compound_id": 3220047, "pref_name": "2,3,5-TRIBROMO-4-METHYLTHIOPHENE", "inchikey": "DTLNXOZXOZCNMX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H3Br3S/c1-2-3(6)5(8)9-4(2)7/h1H3", "smiles": "BrC=1SC(Br)=C(C1Br)C"}, {"compound_id": 3208601, "pref_name": "1,3-DIETHYL-1-(4-NITROPHENYL)-3-PHENYLUREA", "inchikey": "MWQXCGJYCCBRJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O3/c1-3-18(14-8-6-5-7-9-14)17(21)19(4-2)15-10-12-16(13-11-15)20(22)23/h5-13H,3-4H2,1-2H3", "smiles": "CCN(C(=O)N(CC)c1ccc(cc1)[N+](=O)[O-])c1ccccc1"}, {"compound_id": 3449241, "pref_name": "4-ACETOXY-2,3-DIMETHYLQUINOLINE", "inchikey": "QGVIUPJIZVYWDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO2/c1-8-9(2)14-12-7-5-4-6-11(12)13(8)16-10(3)15/h4-7H,1-3H3", "smiles": "CC(=O)Oc1c(C)c(C)nc2ccccc12"}, {"compound_id": 3440792, "pref_name": "(R)-1,3,3-TRICHLORO-N-[1-(4-BROMOPHENYL)ETHYL]CYCLOBUTANE CARBOXAMIDE", "inchikey": "WZKWCDRSJRDLPR-MRVPVSSYSA-N", "inchi": "InChI=1S/C13H13BrCl3NO/c1-8(9-2-4-10(14)5-3-9)18-11(19)12(15)6-13(16,17)7-12/h2-5,8H,6-7H2,1H3,(H,18,19)/t8-/m1/s1", "smiles": "C[C@@H](NC(=O)C1(Cl)CC(Cl)(Cl)C1)c2ccc(Br)cc2"}, {"compound_id": 3244562, "pref_name": "3,5-XYLYLOXYACETIC ACID", "inchikey": "NIPZZANLNKBKIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7-3-8(2)5-9(4-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)", "smiles": "Cc1cc(OCC(=O)O)cc(C)c1"}, {"compound_id": 3234435, "pref_name": "2-BROMO-5-METHOXYBENZOIC ACID", "inchikey": "ODHJOROUCITYNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "COc1cc(C(=O)[O-])c(Br)cc1"}, {"compound_id": 3219160, "pref_name": "FEBUPROL", "inchikey": "WBLXZPHICYCDGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O3/c1-2-3-9-15-10-12(14)11-16-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3", "smiles": "CCCCOCC(O)COc1ccccc1"}, {"compound_id": 3449793, "pref_name": "N-(2-(4-ISOBUTYLPHENOXY)ETHYL)-O-PROPYLHYDROXYLAMINE", "inchikey": "PCQAUOPWJXFRFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO2/c1-4-10-18-16-9-11-17-15-7-5-14(6-8-15)12-13(2)3/h5-8,13,16H,4,9-12H2,1-3H3", "smiles": "CCCONCCOc1ccc(CC(C)C)cc1"}, {"compound_id": 3202195, "pref_name": "5H-3,5A-EPOXYNAPHTH[2,1-C]OXEPIN, DODECAHYDRO-3,8,8,11A-TETRAMETHYL-", "inchikey": "PHNCACYNYORRNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O2/c1-15(2)8-5-9-16(3)13(15)7-11-18-12-19-17(4,20-18)10-6-14(16)18/h13-14H,5-12H2,1-4H3", "smiles": "CC1(C)CCCC2(C)C1CCC34COC(C)(CCC23)O4"}, {"compound_id": 3196890, "pref_name": "N-HYDROXY-MEXILETINE", "inchikey": "ABMUWCMGKRQAIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-8-5-4-6-9(2)11(8)14-7-10(3)12-13/h4-6,10,12-13H,7H2,1-3H3", "smiles": "Cc1cccc(C)c1OCC(C)NO"}, {"compound_id": 3460796, "pref_name": "4-[(2,5-DIFLUORO-BENZYLIDINE)-AMINO]-2-[4-(5-MERCAPTO-[1,3,4]OXADIAZOL-2-YL)PHENYL]-5-METHYL-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE", "inchikey": "IULCSBYTXGOZRO-ZVBGSRNCSA-N", "inchi": "InChI=1S/C18H12F2N6O2S/c1-10-24-26(14-5-2-11(3-6-14)16-22-23-17(29)28-16)18(27)25(10)21-9-12-8-13(19)4-7-15(12)20/h2-9H,1H3,(H,23,29)/b21-9+", "smiles": "CC1=NN(C(=O)N1\\N=C\\c2cc(F)ccc2F)c3ccc(cc3)c4oc(S)nn4"}, {"compound_id": 3248056, "pref_name": "PHOSMET", "inchikey": "LMNZTLDVJIUSHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3", "smiles": "COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O"}, {"compound_id": 3236534, "pref_name": "2-[1-(4-CYANO-1,2,3,4-TETRAHYDRONAPHTHYL)]PROPANENITRILE (SAN TRIMER)", "inchikey": "FDTQTOKRWQJRAC-UHFFFAOYSA-N", "smiles": "N#CC(C)C1CCC(C#N)C2=C1C=CC=C2"}, {"compound_id": 3454671, "pref_name": "(E)-1-BENZYL-5-(2,6-DIMETHYLHEPTA-1,5-DIENYL)-1H-IMIDAZOLE", "inchikey": "JLGZMQRNESBDEI-SFQUDFHCSA-N", "inchi": "InChI=1S/C19H24N2/c1-16(2)8-7-9-17(3)12-19-13-20-15-21(19)14-18-10-5-4-6-11-18/h4-6,8,10-13,15H,7,9,14H2,1-3H3/b17-12+", "smiles": "CC(=CCC\\C(=C\\c1cncn1Cc2ccccc2)\\C)C"}, {"compound_id": 3242731, "pref_name": "GOSSYPIN", "inchikey": "SJRXVLUZMMDCNG-KKPQBLLMSA-N", "inchi": "InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21-/m1/s1", "smiles": "OC[C@H]1O[C@H](Oc2c3oc(c(O)c(=O)c3c(O)cc2O)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3200914, "pref_name": "3-THIAZOLIDINEACETIC ACID, 5-[(3-ETHYL-5,6-DIMETHYL-2(3H)-BENZOXAZOLYLIDENE)ETHYLIDENE]-4-OXO-2-THIOXO-", "inchikey": "RFQLJIPQTMAKQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O4S2/c1-4-19-12-7-10(2)11(3)8-13(12)24-15(19)6-5-14-17(23)20(9-16(21)22)18(25)26-14/h5-8H,4,9H2,1-3H3,(H,21,22)/b14-5-,15-6-", "smiles": "CCn1/c(=C/C=C/2SC(=S)N(CC(=O)O)C2=O)/oc2c1cc(C)c(C)c2"}, {"compound_id": 3209143, "pref_name": "3-PHENYLPROPYL ISOVALERATE", "inchikey": "LBNFCOMOXOWXCD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3", "smiles": "O=C(OCCCC=1C=CC=CC1)CC(C)C"}, {"compound_id": 3438654, "pref_name": "N2,N4-BIS(4-CHLOROPHENYL)-N6-(4-(4-NITROPHENYL)THIAZOL-2-YL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "OTMXKKXQNJGUQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16Cl2N8O2S/c25-15-3-7-17(8-4-15)27-21-30-22(28-18-9-5-16(26)6-10-18)32-23(31-21)33-24-29-20(13-37-24)14-1-11-19(12-2-14)34(35)36/h1-13H,(H3,27,28,29,30,31,32,33)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2csc(Nc3nc(Nc4ccc(Cl)cc4)nc(Nc5ccc(Cl)cc5)n3)n2"}, {"compound_id": 3222867, "pref_name": "1,3-DIOXOLANE-4-METHANOL, 2-HEXYL-", "inchikey": "TYRXGKKCQUIWGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-8-9(7-11)13-10/h9-11H,2-8H2,1H3", "smiles": "CCCCCCC1OCC(CO)O1"}, {"compound_id": 3447257, "pref_name": "(3R,4AR,4BS,7AS,10'S,12AR)-3-(FURAN-3-YL)-4A-METHYLDODECAHYDROISOBENZOFURO[4-F]ISOCHROMEN-8(1H)-ONE", "inchikey": "AYCMMSGIYHDUSS-NGIYPOHESA-N", "inchi": "InChI=1S/C20H26O4/c1-19-9-16(13-6-8-22-10-13)23-11-14(19)5-7-20-12-24-18(21)15(20)3-2-4-17(19)20/h6,8,10,14-17H,2-5,7,9,11-12H2,1H3/t14-,15+,16+,17-,19-,20+/m0/s1", "smiles": "C[C@]12C[C@@H](OC[C@@H]1CC[C@@]34COC(=O)[C@H]3CCC[C@@H]24)c5cocc5"}, {"compound_id": 3207418, "pref_name": "(Z)-OCTADEC-9-ENYL (Z)-DOCOS-13-ENOATE", "inchikey": "SZAMSYKZCSDVBH-CLFAGFIQSA-N", "inchi": "InChI=1S/C40H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-39H2,1-2H3/b19-17-,20-18-", "smiles": "CCCCCCCCC=C/CCCCCCCCCCCC(=O)OCCCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3440493, "pref_name": "2-CHLORO-(4'-NITRO)CINNAMANILIDE", "inchikey": "VTQCGUGRWZRRQX-JXMROGBWSA-N", "inchi": "InChI=1S/C15H11ClN2O3/c16-13-3-1-2-4-14(13)17-15(19)10-7-11-5-8-12(9-6-11)18(20)21/h1-10H,(H,17,19)/b10-7+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\C(=O)Nc2ccccc2Cl)cc1"}, {"compound_id": 3213528, "pref_name": "BIS(PENTABROMOPHENYL) FUMARATE", "inchikey": "DXPKDGZNZOIMJZ-OWOJBTEDSA-N", "inchi": "InChI=1/C16H2Br10O4/c17-5-7(19)11(23)15(12(24)8(5)20)29-3(27)1-2-4(28)30-16-13(25)9(21)6(18)10(22)14(16)26/h1-2H", "smiles": "O=C(OC=1C(Br)=C(Br)C(Br)=C(Br)C1Br)C=CC(=O)OC=2C(Br)=C(Br)C(Br)=C(Br)C2Br"}, {"compound_id": 3209940, "pref_name": "(4-ETHYLNAPHTHALEN-1-YL)[1-(5-FLUOROPENTYL)-1H-INDOL-3-YL]METHANONE", "inchikey": "NSCXPXDWLZORPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26FNO/c1-2-19-14-15-23(21-11-5-4-10-20(19)21)26(29)24-18-28(17-9-3-8-16-27)25-13-7-6-12-22(24)25/h4-7,10-15,18H,2-3,8-9,16-17H2,1H3", "smiles": "CCC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCCF"}, {"compound_id": 2319755, "pref_name": "DEXTROAMPHETAMINE SACCHARATE", "inchikey": "VHKVKWTWHZUFIA-DGOKBZBKSA-N", "inchi": "InChI=1S/C9H13N.C6H10O8/c1-8(10)7-9-5-3-2-4-6-9;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2-6,8H,7,10H2,1H3;1-4,7-10H,(H,11,12)(H,13,14)/t8-;1-,2-,3-,4+/m00/s1", "smiles": "C[C@H](N)Cc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O"}, {"compound_id": 3214037, "pref_name": "TETRAFORMALTRISAZINE", "inchikey": "RRIGVQQUVAETIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N6/c1-5-6-3-10-4-8-7-2-9(1)10/h5-8H,1-4H2", "smiles": "C1NNCN2CNNCN12"}, {"compound_id": 3207677, "pref_name": "ETHYL 4-(2-AMINO-4-CHLOROANILINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "PPCPQDDCMQRJLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20ClN3O2/c1-2-20-14(19)18-7-5-11(6-8-18)17-13-4-3-10(15)9-12(13)16/h3-4,9,11,17H,2,5-8,16H2,1H3", "smiles": "CCOC(=O)N1CCC(CC1)Nc1c(N)cc(Cl)cc1"}, {"compound_id": 3203140, "pref_name": "1H-PURIN-6-AMINE, N-DODECYL-", "inchikey": "SBEOUENSMWBHFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29N5/c1-2-3-4-5-6-7-8-9-10-11-12-18-16-15-17(20-13-19-15)22-14-21-16/h13-14H,2-12H2,1H3,(H2,18,19,20,21,22)", "smiles": "CCCCCCCCCCCCNc1ncnc2c1[nH]cn2"}, {"compound_id": 3198133, "pref_name": "[[4-[[6-[[4-(2,2-DICYANOVINYL)-3-METHYLPHENYL]ETHYLAMINO]HEXYL]METHYLAMINO]-2-METHYLPHENYL]METHYLENE]MALONONITRILE", "inchikey": "ULWSOHSPXPGMRN-UHFFFAOYSA-N", "inchi": "InChI=1/C31H34N6/c1-5-37(31-13-11-29(25(3)17-31)19-27(22-34)23-35)15-9-7-6-8-14-36(4)30-12-10-28(24(2)16-30)18-26(20-32)21-33/h10-13,16-19H,5-9,14-15H2,1-4H3", "smiles": "N#CC(C#N)=CC1=CC=C(C=C1C)N(C)CCCCCCN(C2=CC=C(C=C(C#N)C#N)C(=C2)C)CC"}, {"compound_id": 3239119, "pref_name": "PROPANE, 2-ETHOXY-", "inchikey": "XSJVWZAETSBXKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-4-6-5(2)3/h5H,4H2,1-3H3", "smiles": "CCOC(C)C"}, {"compound_id": 3193168, "pref_name": "PRUNETIN", "inchikey": "KQMVAGISDHMXJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3", "smiles": "COc1cc2c(c(O)c1)c(=O)c(co2)c1ccc(O)cc1"}, {"compound_id": 3235143, "pref_name": "2-PROPENOIC ACID, 2-ETHYL-2-(HYDROXYMETHYL)-1,3-PROPANEDIYL ESTER", "inchikey": "TUOBEAZXHLTYLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O5/c1-4-10(14)16-8-12(6-3,7-13)9-17-11(15)5-2/h4-5,13H,1-2,6-9H2,3H3", "smiles": "CCC(CO)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3256555, "pref_name": "2,2',4,4',5,6'-HEXABROMOBIPHENYL", "inchikey": "SGDPXKBCMMVXTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-5-1-10(17)12(11(18)2-5)6-3-8(15)9(16)4-7(6)14/h1-4H", "smiles": "BrC1=CC(Br)=C(C(Br)=C1)C1=CC(Br)=C(Br)C=C1Br"}, {"compound_id": 3456227, "pref_name": "O-TOLYL DIMETHYLCARBAMATE", "inchikey": "QKAVMOJYJHTFPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-8-6-4-5-7-9(8)13-10(12)11(2)3/h4-7H,1-3H3", "smiles": "CN(C)C(=O)Oc1ccccc1C"}, {"compound_id": 3226922, "pref_name": "3,4,5-TRIHYDROXY-6-[2-(PYRIDINE-4-CARBONYL)HYDRAZINYL]OXANE-2-CARBOXYLIC ACID", "inchikey": "QVJOLLPKYFYTIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O7/c16-6-7(17)9(12(20)21)22-11(8(6)18)15-14-10(19)5-1-3-13-4-2-5/h1-4,6-9,11,15-18H,(H,14,19)(H,20,21)", "smiles": "c1cnccc1C(=O)NNC1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3246744, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-(DIETHYLAMINO)-3-(6-ETHOXY-2-BENZOTHIAZOLYL)-4-METHYL-", "inchikey": "SONZSTYCFCLOQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N2O3S/c1-5-25(6-2)15-8-10-17-14(4)21(23(26)28-19(17)12-15)22-24-18-11-9-16(27-7-3)13-20(18)29-22/h8-13H,5-7H2,1-4H3", "smiles": "CCOc1cc2c(cc1)nc(s2)c1c(C)c2c(oc1=O)cc(cc2)N(CC)CC"}, {"compound_id": 3210433, "pref_name": "GRAYANOSIDE A", "inchikey": "UPASGSSMBIZMDX-WNENLGFLSA-N", "inchi": "InChI=1S/C24H28O10/c1-31-18-12-15(4-8-17(18)26)5-9-20(27)33-13-19-21(28)22(29)23(30)24(34-19)32-11-10-14-2-6-16(25)7-3-14/h2-9,12,19,21-26,28-30H,10-11,13H2,1H3/b9-5+/t19-,21-,22+,23-,24-/m1/s1", "smiles": "COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O"}, {"compound_id": 3241278, "pref_name": "HEXANEDIOIC ACID, BIS(2-ETHOXYETHYL) ESTER", "inchikey": "NJEMMCIKSMMBDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O6/c1-3-17-9-11-19-13(15)7-5-6-8-14(16)20-12-10-18-4-2/h3-12H2,1-2H3", "smiles": "CCOCCOC(=O)CCCCC(=O)OCCOCC"}, {"compound_id": 3251854, "pref_name": "6-CHRYSENAMINE", "inchikey": "KIVUHCNVDWYUNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2", "smiles": "Nc1cc2c3ccccc3ccc2c2ccccc12"}, {"compound_id": 3432129, "pref_name": "2-AMINO-7,7-DIMETHYL-4-(THIOPHEN-2-YL)-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE ", "inchikey": "DWRDVOZZROOHRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2S/c1-16(2)6-10(19)14-11(7-16)20-15(18)9(8-17)13(14)12-4-3-5-21-12/h3-5,13H,6-7,18H2,1-2H3", "smiles": "CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C2c3cccs3)N"}, {"compound_id": 3229048, "pref_name": "BUTANAMIDE, N-(2-(DIMETHYLAMINO)ETHYL)-", "inchikey": "GXQRNXRDAOAFDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2O/c1-4-5-8(11)9-6-7-10(2)3/h4-7H2,1-3H3,(H,9,11)", "smiles": "CCCC(=O)NCCN(C)C"}, {"compound_id": 3442342, "pref_name": "OBLONGANOSIDE L", "inchikey": "JUQZBNSNCFPQEN-OKBJWFIMSA-N", "inchi": "InChI=1S/C41H66O13/c1-36(2)25-9-12-40(6)26(38(25,4)11-10-27(36)53-33-31(48)28(45)23(44)19-51-33)8-7-21-22-17-37(3,20-43)13-15-41(22,16-14-39(21,40)5)35(50)54-34-32(49)30(47)29(46)24(18-42)52-34/h7,22-34,42-49H,8-20H2,1-6H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34-,37+,38-,39+,40+,41-/m0/s1", "smiles": "C[C@@]1(CO)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O"}, {"compound_id": 3230712, "pref_name": "4-CARBAMOYL-3-METHYL-5-(TRIMETHYLSILYL)THIOPHENE-2-CARBOXYLIC ACID", "inchikey": "YILOKJYACLKUEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3SSi/c1-5-6(8(11)12)10(16(2,3)4)15-7(5)9(13)14/h1-4H3,(H2,11,12)(H,13,14)", "smiles": "O=C(N)c1c(C)c(sc1[Si](C)(C)C)C(=O)O"}, {"compound_id": 3215038, "pref_name": "2-(PERFLUOROHEXADECYL)ETHANOL", "inchikey": "UYSGWTCETIRUHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H5F33O/c19-3(20,1-2-52)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h52H,1-2H2", "smiles": "C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO"}, {"compound_id": 3453030, "pref_name": "3-CARBOXAMIDO-4-OXO-2-PIPERIDINO-4H-PYRIMIDO [2,1-B][1,3]BENZOTHIAZOLE", "inchikey": "RXQPFFIAKRDWTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O2S/c17-13(21)12-14(19-8-4-1-5-9-19)18-16-20(15(12)22)10-6-2-3-7-11(10)23-16/h2-3,6-7H,1,4-5,8-9H2,(H2,17,21)", "smiles": "NC(=O)C1=C(N=C2Sc3ccccc3N2C1=O)N4CCCCC4"}, {"compound_id": 3211702, "pref_name": "N-A-BENZOYL-L-ARGININE", "inchikey": "RSYYQCDERUOEFI-JTQLQIEISA-N", "inchi": "InChI=1/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)", "smiles": "O=C(O)C(NC(=O)C=1C=CC=CC1)CCCNC(=N)N"}, {"compound_id": 3193955, "pref_name": "ACETAMIDE, N-[5-(DIPROPYLAMINO)-2-[[5-(ETHYLTHIO)-1,3,4-THIADIAZOL-2-YL]AZO]PHENYL]-", "inchikey": "RYUOZOUELVJZGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N6OS2/c1-5-10-24(11-6-2)14-8-9-15(16(12-14)19-13(4)25)20-21-17-22-23-18(27-17)26-7-3/h8-9,12H,5-7,10-11H2,1-4H3,(H,19,25)/b21-20+", "smiles": "CCCN(CCC)c1cc(NC(=O)C)c(cc1)N=Nc1nnc(SCC)s1"}, {"compound_id": 3257655, "pref_name": "HEPTADECANOYL-COENZYME A", "inchikey": "DRABUZIHHACUPI-DUPKZGIXSA-N", "inchi": "InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t27-,31-,32-,33+,37-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23"}, {"compound_id": 2320164, "pref_name": "ASPARTAME", "inchikey": "IAOZJIPTCAWIRG-QWRGUYRKSA-N", "inchi": "InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O"}, {"compound_id": 3445141, "pref_name": "1-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)-3-(4-NITROPHENYL)UREA", "inchikey": "QHHQFMFUBXEHHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N5O4/c1-10-17-14-5-3-2-4-13(14)15(22)20(10)19-16(23)18-11-6-8-12(9-7-11)21(24)25/h2-9H,1H3,(H2,18,19,23)", "smiles": "CC1=Nc2ccccc2C(=O)N1NC(=O)Nc3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3222450, "pref_name": "BENZENE, 1-CHLORO-4-IODO-", "inchikey": "GWQSENYKCGJTRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClI/c7-5-1-3-6(8)4-2-5/h1-4H", "smiles": "Clc1ccc(I)cc1"}, {"compound_id": 2324036, "pref_name": "VINTAFOLIDE", "inchikey": "KUZYSQSABONDME-QRLOMCMNSA-N", "inchi": "InChI=1S/C86H109N21O26S2/c1-6-82(129)35-42-36-85(78(127)132-5,64-47(21-26-106(39-42)41-82)46-12-8-9-13-50(46)95-64)49-30-48-57(34-58(49)131-4)105(3)75-84(48)23-27-107-25-11-22-83(7-2,74(84)107)76(125)86(75,130)77(126)103-104-81(128)133-28-29-134-135-40-56(73(123)124)100-70(119)55(33-62(113)114)99-69(118)54(32-61(111)112)98-67(116)51(14-10-24-90-79(87)88)96-68(117)53(31-60(109)110)94-59(108)20-19-52(72(121)122)97-66(115)43-15-17-44(18-16-43)91-37-45-38-92-65-63(93-45)71(120)102-80(89)101-65/h8-9,11-13,15-18,22,30,34,38,42,51-56,74-76,91,95,125,129-130H,6-7,10,14,19-21,23-29,31-33,35-37,39-41H2,1-5H3,(H,94,108)(H,96,117)(H,97,115)(H,98,116)(H,99,118)(H,100,119)(H,103,126)(H,104,128)(H,109,110)(H,111,112)(H,113,114)(H,121,122)(H,123,124)(H4,87,88,90)(H3,89,92,101,102,120)/t42-,51-,52-,53-,54-,55-,56-,74-,75+,76+,82-,83+,84+,85-,86-/m0/s1", "smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7[nH]c(N)nc(=O)c7n6)cc5)C(=O)O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1"}, {"compound_id": 3261139, "pref_name": "SODIUM 4-(DODECYLOXY)BENZENESULPHONATE", "inchikey": "QKDUCELGAVTWTI-UHFFFAOYSA-M", "inchi": "InChI=1/C18H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-16-22-17-12-14-18(15-13-17)23(19,20)21;/h12-15H,2-11,16H2,1H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(OCCCCCCCCCCCC)C=C1"}, {"compound_id": 3455531, "pref_name": "3-(3,5-DIFLUOROPHENOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "LGVHVNFQIATITR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11F5N2O/c1-10-5-16(11-3-2-4-12(6-11)18(21,22)23)17(25-24-10)26-15-8-13(19)7-14(20)9-15/h2-9H,1H3", "smiles": "Cc1cc(c(Oc2cc(F)cc(F)c2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3250968, "pref_name": "DISODIUM 7-AMINO-4-HYDROXY-3-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "DNDMQQPFVIIALP-UHFFFAOYSA-L", "inchi": "InChI=1/C22H17N5O7S2.2Na/c23-14-1-10-19-13(11-14)12-20(36(32,33)34)21(22(19)28)27-26-16-4-2-15(3-5-16)24-25-17-6-8-18(9-7-17)35(29,30)31;;/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC=3C(O)=C4C=CC(N)=CC4=CC3S(=O)(=O)[O-])C=C2)C=C1"}, {"compound_id": 3206418, "pref_name": "PHOSPHOROTHIOIC ACID, O,O-DIETHYL O-[4-(METHYLTHIO)PHENYL] ESTER", "inchikey": "NYAZLCBHRWRNRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17O3PS2/c1-4-12-15(16,13-5-2)14-10-6-8-11(17-3)9-7-10/h6-9H,4-5H2,1-3H3", "smiles": "CCOP(=S)(OCC)Oc1ccc(SC)cc1"}, {"compound_id": 2318930, "pref_name": "LEVALLORPHAN", "inchikey": "OZYUPQUCAUTOBP-QXAKKESOSA-N", "inchi": "InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1", "smiles": "C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13"}, {"compound_id": 3232414, "pref_name": "1-(2-CYANOETHYL)-2-[4-(DIETHYLAMINO)PHENYL]BENZ[CD]INDOLIUM CHLORIDE", "inchikey": "NDHHQVODEQNJBL-UHFFFAOYSA-M", "inchi": "InChI=1/C24H24N3.ClH/c1-3-26(4-2)20-14-12-19(13-15-20)24-21-10-5-8-18-9-6-11-22(23(18)21)27(24)17-7-16-25;/h5-6,8-15H,3-4,7,17H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].N#CCC[N+]=1C2=CC=CC=3C=CC=C(C32)C1C=4C=CC(=CC4)N(CC)CC"}, {"compound_id": 2127911, "pref_name": "PRINOMASTAT", "inchikey": "YKPYIPVDTNNYCN-INIZCTEOSA-N", "inchi": "InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1", "smiles": "CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO"}, {"compound_id": 3434600, "pref_name": "(1E,2E)-1-BUTYL-2-(4-METHYLBENZYLIDENE)-N'-NITROHYDRAZINECARBOXIMIDAMIDE", "inchikey": "ILCDSDTXBOYLRJ-XNTDXEJSSA-N", "inchi": "InChI=1S/C13H19N5O2/c1-3-4-9-17(13(14)16-18(19)20)15-10-12-7-5-11(2)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H2,14,16)/b15-10+", "smiles": "CCCCN(\\N=C\\c1ccc(C)cc1)\\C(=N\\[N+](=O)[O-])\\N"}, {"compound_id": 3232411, "pref_name": "CADROFLOXACIN", "inchikey": "QBDBUKJBJJWZMG-VIFPVBQESA-N", "inchi": "InChI=1S/C19H20F3N3O4/c1-9-7-24(5-4-23-9)15-13(20)6-11-14(17(15)29-19(21)22)25(10-2-3-10)8-12(16(11)26)18(27)28/h6,8-10,19,23H,2-5,7H2,1H3,(H,27,28)/t9-/m0/s1", "smiles": "C[C@H]1CN(CCN1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC(F)F)C(O)=O"}, {"compound_id": 3207748, "pref_name": "BORIC ACID, ALUMINUM SALT", "inchikey": "OJMOMXZKOWKUTA-UHFFFAOYSA-N", "inchi": "InChI=1/Al.BO3/c;2-1(3)4/q+3;-3", "smiles": "[Al+3].[O-]B([O-])[O-]"}, {"compound_id": 3451132, "pref_name": "3-ACRIDIN-9-YLMETHYL-5-(4-METHYL-BENZYLIDENE)-THIAZOLIDINE-2,4-DIONE", "inchikey": "ZCRJALJIBGJMRE-UCQKPKSFSA-N", "inchi": "InChI=1S/C25H18N2O2S/c1-16-10-12-17(13-11-16)14-23-24(28)27(25(29)30-23)15-20-18-6-2-4-8-21(18)26-22-9-5-3-7-19(20)22/h2-14H,15H2,1H3/b23-14-", "smiles": "Cc1ccc(\\C=C\\2/SC(=O)N(Cc3c4ccccc4nc5ccccc35)C2=O)cc1"}, {"compound_id": 3440969, "pref_name": "4-AMINO-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]-TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "VFXNLUBLMCTNGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N5O/c1-12-5-9(16-11(17-12)15-6-13)8-4-7(14)2-3-10(8)18-12/h2-4,9H,5,14H2,1H3,(H2,15,16,17)", "smiles": "CC12CC(N\\C(=N\\C#N)\\N1)c3cc(N)ccc3O2"}, {"compound_id": 3198302, "pref_name": "2-(2-(PENTADECYLOXY)ETHOXY)ETHANOL", "inchikey": "BBRRSEMXTGVTOC-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCO"}, {"compound_id": 3430008, "pref_name": "1-(2,6-DIFLUOROPHENETHYL)-3-(4-ETHYLTHIAZOL-2-YL)THIOUREA ", "inchikey": "JOHAYHVXYQNTLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15F2N3S2/c1-2-9-8-21-14(18-9)19-13(20)17-7-6-10-11(15)4-3-5-12(10)16/h3-5,8H,2,6-7H2,1H3,(H2,17,18,19,20)", "smiles": "CCc1csc(NC(=S)NCCc2c(F)cccc2F)n1"}, {"compound_id": 3438742, "pref_name": "9-(4-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)BUTYL)-1,3-DIMETHYLPYRIMIDO[1,2-F]PURINE-2,4,8(1H,3H,9H)-TRIONE", "inchikey": "OXXJTMSOGHZYGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N7O4/c1-27-22-21(23(34)28(2)25(27)35)32-13-10-20(33)31(24(32)26-22)12-7-6-11-29-14-16-30(17-15-29)18-8-4-5-9-19(18)36-3/h4-5,8-10,13H,6-7,11-12,14-17H2,1-3H3", "smiles": "COc1ccccc1N2CCN(CCCCN3C(=O)C=Cn4c3nc5N(C)C(=O)N(C)C(=O)c45)CC2"}, {"compound_id": 3438965, "pref_name": "6-(2,4-DICHLOROPHENYLAMINO)PYRIDAZIN-3(2H)-ONE", "inchikey": "CUTMOAYAGQHIHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2N3O/c11-6-1-2-8(7(12)5-6)13-9-3-4-10(16)15-14-9/h1-5H,(H,13,14)(H,15,16)", "smiles": "Clc1ccc(NC2=NNC(=O)C=C2)c(Cl)c1"}, {"compound_id": 3236179, "pref_name": "ETHYL VANILLIN GLUCOSIDE", "inchikey": "SWESETWDPGZBCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O8/c1-2-21-10-5-8(6-16)3-4-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-20H,2,7H2,1H3", "smiles": "CCOc1cc(C=O)ccc1OC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3235415, "pref_name": "PHENKAPTON", "inchikey": "GGNLTHFTYNDYNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Cl2O2PS3/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13/h5-7H,3-4,8H2,1-2H3", "smiles": "CCOP(=S)(OCC)SCSc1c(Cl)ccc(Cl)c1"}, {"compound_id": 3243551, "pref_name": "METHYL 3,4-DIMETHOXYNITROBENZOATE", "inchikey": "ZGIUTJWCSIHWGS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11NO6/c1-15-7-5-4-6(10(12)17-3)8(11(13)14)9(7)16-2/h4-5H,1-3H3", "smiles": "O=C(OC)C1=CC=C(OC)C(OC)=C1[N+](=O)[O-]"}, {"compound_id": 3211860, "pref_name": "AMINO-VALSARTAN", "inchikey": "QSRSXEHFQCQDRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N5/c15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14-16-18-19-17-14/h1-8H,9,15H2,(H,16,17,18,19)", "smiles": "NCc1ccc(cc1)-c1ccccc1-c1nn[nH]n1"}, {"compound_id": 3448333, "pref_name": "8-(2,6-DIETHYL-4-METHYLPHENYL)-9-ETHOXY-4,5-DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPIN-7(2H)-ONE", "inchikey": "MTWXVOXZNBVZHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O3/c1-5-15-12-14(4)13-16(6-2)17(15)18-19(23)21-8-10-24-11-9-22(21)20(18)25-7-3/h12-13H,5-11H2,1-4H3", "smiles": "CCOC1=C(C(=O)N2CCOCCN12)c3c(CC)cc(C)cc3CC"}, {"compound_id": 3450369, "pref_name": "2-NITRO-N-(4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "GRACKXCMXAGLIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O6S/c16-14(17)10-7-5-9(6-8-10)13-22(20,21)12-4-2-1-3-11(12)15(18)19/h1-8,13H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1"}, {"compound_id": 3257294, "pref_name": "1,1'-ETHYLENEBIS(3,3,5,5-TETRAMETHYLPIPERAZINONE)", "inchikey": "GUCMKIKYKIHUTM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34N4O2/c1-15(2)11-21(13(23)17(5,6)19-15)9-10-22-12-16(3,4)20-18(7,8)14(22)24/h19-20H,9-12H2,1-8H3", "smiles": "O=C1N(CCN2C(=O)C(NC(C)(C)C2)(C)C)CC(NC1(C)C)(C)C"}, {"compound_id": 3441951, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-4-CHLORO-N'-(4-CHLOROPHENOXYTHIO)BENZOHYDRAZIDE", "inchikey": "ABPPNNVTHDTDLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22Cl2N2O3S/c1-24(2,3)27(22(29)18-9-11-19(25)12-10-18)28(23(30)17-7-5-4-6-8-17)32-31-21-15-13-20(26)14-16-21/h4-16H,1-3H3", "smiles": "CC(C)(C)N(N(SOc1ccc(Cl)cc1)C(=O)c2ccccc2)C(=O)c3ccc(Cl)cc3"}, {"compound_id": 3206559, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(2,5-DICHLOROPHENYL)AZO]-3-HYDROXY-N-(4-METHYLPHENYL)-", "inchikey": "KFOYYXXCGWLMAC-UHFFFAOYSA-N", "inchi": "InChI=1/C24H17Cl2N3O2/c1-14-6-9-17(10-7-14)27-24(31)19-12-15-4-2-3-5-18(15)22(23(19)30)29-28-21-13-16(25)8-11-20(21)26/h2-13,30H,1H3,(H,27,31)", "smiles": "O=C(NC1=CC=C(C=C1)C)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4Cl)=C2O"}, {"compound_id": 3216709, "pref_name": "BENZENAMINE, DODECYL-, BRANCHED", "inchikey": "VTDJVUVSXKGADB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27N/c1-14(2)8-6-4-3-5-7-9-15-10-12-16(17)13-11-15/h10-14H,3-9,17H2,1-2H3", "smiles": "CC(C)CCCCCCCc1ccc(N)cc1"}, {"compound_id": 3213351, "pref_name": "BENZIDINE", "inchikey": "HFACYLZERDEVSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2", "smiles": "NC1=CC=C(C=C1)C1=CC=C(N)C=C1"}, {"compound_id": 3212891, "pref_name": "2-AMINO-3-(4-HYDROXY-3-METHOXYPHENYL)PROPANOIC ACID", "inchikey": "PFDUUKDQEHURQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)", "smiles": "COC1=C(C=CC(=C1)CC(C(=O)O)N)O"}, {"compound_id": 3439326, "pref_name": "(3-(1H-BENZO[D]IMIDAZOL-2-YL)-5-(4(DIMETHYLAMINO)PHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "ZJSKYYPTGJFNKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N6O/c1-29(2)18-9-7-16(8-10-18)22-15-21(23-26-19-5-3-4-6-20(19)27-23)28-30(22)24(31)17-11-13-25-14-12-17/h3-14,22H,15H2,1-2H3,(H,26,27)", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2C(=O)c3ccncc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3220945, "pref_name": "N-(HYDROXYMETHYL)-N-VINYLFORMAMIDE", "inchikey": "MLADWLUEOJQILB-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7NO2/c1-2-5(3-6)4-7/h2-3,7H,1,4H2", "smiles": "O=CN(C=C)CO"}, {"compound_id": 3258787, "pref_name": "BENZYLIMIDOBIS(P-METHOXYPHENYL)METHANE", "inchikey": "IZZONQFQTGCWNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21NO2/c1-24-20-12-8-18(9-13-20)22(19-10-14-21(25-2)15-11-19)23-16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3", "smiles": "COc1ccc(cc1)C(=NCc1ccccc1)c1ccc(OC)cc1"}, {"compound_id": 3257322, "pref_name": "[MDHA-NACCYS7]MC-RR", "inchikey": "DNHZIEKBSAAFQR-KRMQMZFJSA-N", "inchi": "InChI=1S/C54H84N14O15S/c1-28(24-29(2)41(83-8)25-34-14-10-9-11-15-34)18-19-35-30(3)44(71)66-38(50(77)78)20-21-42(70)68(7)40(27-84-26-39(51(79)80)62-33(6)69)49(76)61-32(5)46(73)65-37(17-13-23-60-54(57)58)48(75)67-43(52(81)82)31(4)45(72)64-36(47(74)63-35)16-12-22-59-53(55)56/h9-11,14-15,18-19,24,29-32,35-41,43H,12-13,16-17,20-23,25-27H2,1-8H3,(H,61,76)(H,62,69)(H,63,74)(H,64,72)(H,65,73)(H,66,71)(H,67,75)(H,77,78)(H,79,80)(H,81,82)(H4,55,56,59)(H4,57,58,60)/b19-18+,28-24+/t29-,30-,31-,32+,35-,36-,37-,38+,39-,40?,41-,43+/m0/s1", "smiles": "O=C(N(C1([H])CSC[C@@H](C(O)=O)NC(C)=O)C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](NC([C@@H](C)NC1=O)=O)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3201097, "pref_name": "(3AS,4R,10AS)-2-AMINO-5-HYDROXY-4-(HYDROXYMETHYL)-6-IMINO-3A,4,8,9-TETRAHYDRO-3H-PYRROLO[1,2-C]PURINE-10,10-DIOL", "inchikey": "KUMXVBFFVVLQFX-PJPYAQQDSA-N", "inchi": "InChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)/t4-,5-,9-/m0/s1", "smiles": "C1CN2C(=N)N([C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)CO)O"}, {"compound_id": 3221604, "pref_name": "1,3-DICHLORO-2-(METHOXYMETHYL)BENZENE", "inchikey": "QBKBHXIQLAMKOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2O/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3", "smiles": "COCc1c(Cl)cccc1Cl"}, {"compound_id": 3238404, "pref_name": "2-CHLOROPROPIONAMIDE", "inchikey": "OEZPDHRXGCLGKB-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6ClNO/c1-2(4)3(5)6/h2H,1H3,(H2,5,6)", "smiles": "O=C(N)C(Cl)C"}, {"compound_id": 3254481, "pref_name": "4,4'-(1-METHYLPENTYLIDENE)BISPHENOL", "inchikey": "XUKUIOSAILSDSP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22O2/c1-14(16-8-12-18(20)13-9-16)4-2-3-5-15-6-10-17(19)11-7-15/h6-14,19-20H,2-5H2,1H3", "smiles": "CC(CCCCC1=CC=C(O)C=C1)C1=CC=C(O)C=C1"}, {"compound_id": 3253789, "pref_name": "BENZENE, 1-METHOXY-2-METHYL-", "inchikey": "DTFKRVXLBCAIOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3", "smiles": "COc1c(C)cccc1"}, {"compound_id": 2124145, "pref_name": "HALAZEPAM", "inchikey": "WYCLKVQLVUQKNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2", "smiles": "O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F"}, {"compound_id": 3203124, "pref_name": "TRANS-ZEATIN|2-METHYL-4-(7H-PURIN-6-YLAMINO)BUT-2-EN-1-OL", "inchikey": "UZKQTCBAMSWPJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)", "smiles": "CC(=CCNC1=NC=NC2=C1NC=N2)CO"}, {"compound_id": 3197658, "pref_name": "1-METHYL-9-AZABICYCLO[3.3.1]NONAN-3-ONE (EUPHOCOCCININE)", "inchikey": "BWXDELRNNYLLKB-APPZFPTMSA-N", "inchi": "InChI=1S/C9H15NO/c1-9-4-2-3-7(10-9)5-8(11)6-9/h7,10H,2-6H2,1H3/t7-,9+/m1/s1", "smiles": "C[C@@]12CCC[C@@H](N1)CC(=O)C2"}, {"compound_id": 3227861, "pref_name": "PREGNA-1,4-DIENE-3,20-DIONE, 21-(3-CARBOXY-1-OXOPROPOXY)-9-FLUORO-11,16,17-TRIHYDROXY-, MONOSODIUM SALT, (11BETA,16ALPHA)-", "inchikey": "DZWFFZQAQHUHBB-GTPWTDTCSA-M", "inchi": "InChI=1S/C25H31FO9/c1-22-8-7-14(27)9-13(22)3-4-15-16-10-17(28)25(34,23(16,2)11-18(29)24(15,22)26)19(30)12-35-21(33)6-5-20(31)32/h7-9,15-18,28-29,34H,3-6,10-12H2,1-2H3,(H,31,32)/t15-,16+,17+,18-,22-,23-,24+,25-/m1/s1", "smiles": "[Na+].C[C@]12CC(O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC(O)[C@]2(O)C(=O)COC(=O)CCC(=O)O"}, {"compound_id": 3433418, "pref_name": "4-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]BUTYRIC ACID 1-METHYLETHYL ESTER", "inchikey": "QUNAWNKSSJQDOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30ClN5O4/c1-5-25(12-16-8-9-18(21)22-11-16)20-17(26(28)29)13-24(14-23(20)4)10-6-7-19(27)30-15(2)3/h8-9,11,15H,5-7,10,12-14H2,1-4H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCCC(=O)OC(C)C)CN2C)[N+](=O)[O-]"}, {"compound_id": 3196636, "pref_name": "2,4,5-TRIETHOXYACETOPHENONE", "inchikey": "PXBWCOGDYXMWMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O4/c1-5-16-12-9-14(18-7-3)13(17-6-2)8-11(12)10(4)15/h8-9H,5-7H2,1-4H3", "smiles": "CCOc1cc(OCC)c(cc1OCC)C(=O)C"}, {"compound_id": 3455403, "pref_name": "2-CYCLOHEXYL-4-((DIBUTYLAMINO)METHYL)-6-METHOXY-2H-PYRAN-3(6H)-ONE", "inchikey": "AZXUSQTVENPVLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H37NO3/c1-4-6-13-22(14-7-5-2)16-18-15-19(24-3)25-21(20(18)23)17-11-9-8-10-12-17/h15,17,19,21H,4-14,16H2,1-3H3", "smiles": "CCCCN(CCCC)CC1=CC(OC)OC(C2CCCCC2)C1=O"}, {"compound_id": 3260959, "pref_name": "C12 ALCOHOL, 3 EO, 5 PO", "inchikey": "PJSNPGITYBYWMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O9/c1-7-8-9-10-11-12-13-14-15-16-18-37-24-29(2)39-26-31(4)41-28-33(6)42-27-32(5)40-25-30(3)38-23-22-36-21-20-35-19-17-34/h29-34H,7-28H2,1-6H3", "smiles": "CCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 3197894, "pref_name": "2-(3-AMINO-4-HYDROXYBENZOYL)BENZOIC ACID", "inchikey": 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"InChI=1S/C15H12Cl2N2/c16-12-3-1-10-7-18-9-19(14(10)5-12)8-11-2-4-13(17)6-15(11)18/h1-6H,7-9H2", "smiles": "Clc1ccc2CN3CN(Cc4ccc(Cl)cc34)c2c1"}, {"compound_id": 3197911, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 4 EO", "inchikey": "PTDKCKMOFIJDTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-34-21-23-36-25-26-37-24-22-35-20-18-30(33)38-28-29(32)27-31/h29,31-32H,2-28H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3228659, "pref_name": "4-FLUOROANTHRANILIC ACID", "inchikey": "LGPVTNAJFDUWLF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)", "smiles": "O=C(O)C1=CC=C(F)C=C1N"}, {"compound_id": 3225569, "pref_name": "4,4'-(1,3,4-OXADIAZOLE-2,5-DIYL)DIANILINE", "inchikey": "MJZXFMSIHMJQBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10/h1-8H,15-16H2", "smiles": "Nc1ccc(cc1)c1nnc(o1)c1ccc(N)cc1"}, {"compound_id": 3253474, "pref_name": "BENZOIC ACID, 4-PENTYL-, METHYL ESTER", "inchikey": "STDGBCHZHMQCAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-3-4-5-6-11-7-9-12(10-8-11)13(14)15-2/h7-10H,3-6H2,1-2H3", "smiles": "CCCCCc1ccc(cc1)C(=O)OC"}, {"compound_id": 3432775, "pref_name": "CYNODONTIN", "inchikey": "NFQXCHAJWVRYND-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c1-5-4-8(18)11-12(13(5)19)15(21)10-7(17)3-2-6(16)9(10)14(11)20/h2-4,16-19H,1H3", "smiles": "Cc1cc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O"}, {"compound_id": 3457910, "pref_name": "(Z)-2-(5-((6-((3,4-DICHLOROBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "FICFHITXZKTXDC-UKWGHVSLSA-N", "inchi": "InChI=1S/C23H15Cl2NO4S2/c24-18-6-2-14(8-19(18)25)12-30-17-5-4-15-7-13(1-3-16(15)10-17)9-20-22(29)26(11-21(27)28)23(31)32-20/h1-10H,11-12H2,(H,27,28)/b20-9-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3c2)\\C1=O"}, {"compound_id": 3444182, "pref_name": "N-(5-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-HYDROXY-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)-N-METHYLMETHANESULFONAMIDE", "inchikey": "IQEFAMIOKAKDBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O3S/c1-18(22(2,20)21)14-11-4-3-5-12(15-16-8-9-17-15)10(11)6-7-13(14)19/h6-7,12,19H,3-5,8-9H2,1-2H3,(H,16,17)", "smiles": "CN(c1c(O)ccc2C(CCCc12)C3=NCCN3)S(=O)(=O)C"}, {"compound_id": 3214884, "pref_name": "1,1,1-TRICHLOROPROPAN-2-OL", "inchikey": "HCMBPASAOZIEDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5Cl3O/c1-2(7)3(4,5)6/h2,7H,1H3", "smiles": "ClC(Cl)(Cl)C(O)C"}, {"compound_id": 3122884, "pref_name": "TILBROQUINOL", "inchikey": "JMOVFFLYGIQXMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3", "smiles": "Cc1cc(Br)c(O)c2ncccc12"}, {"compound_id": 3203027, "pref_name": "1-(METHYLTHIO)BUTAN-2-ONE OXIME", "inchikey": "NMHJJFOQFIAKEN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11NOS/c1-3-5(6-7)4-8-2/h7H,3-4H2,1-2H3", "smiles": "ON=C(CSC)CC"}, {"compound_id": 3451993, "pref_name": "4-(2-PHENYL-1H-INDOL-3-YL)-6-(4-METHYLPHENYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-3-AMINE", "inchikey": "XSXWRNCGIJOKEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21N5/c1-16-11-13-17(14-12-16)22-15-20(24-26(28)31-32-27(24)30-22)23-19-9-5-6-10-21(19)29-25(23)18-7-3-2-4-8-18/h2-15,29H,1H3,(H3,28,30,31,32)", "smiles": "Cc1ccc(cc1)c2cc(c3c([nH]c4ccccc34)c5ccccc5)c6c(N)n[nH]c6n2"}, {"compound_id": 3449232, "pref_name": "4-ALLYL-2-METHOXYPHENYL CINNAMATE", "inchikey": "SJKFNIODBSUYID-ACCUITESSA-N", "inchi": "InChI=1S/C19H18O3/c1-3-7-16-10-12-17(18(14-16)21-2)22-19(20)13-11-15-8-5-4-6-9-15/h3-6,8-14H,1,7H2,2H3/b13-11+", "smiles": "COc1cc(CC=C)ccc1OC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3447985, "pref_name": "N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)METHANESULFONAMIDE", "inchikey": "REJDMGGCYHAWOV-LFIBNONCSA-N", "inchi": "InChI=1S/C12H11F3N2O2S2/c1-8-7-17(11(20-8)16-21(2,18)19)10-5-3-4-9(6-10)12(13,14)15/h3-7H,1-2H3/b16-11+", "smiles": "CC1=CN(\\C(=N/S(=O)(=O)C)\\S1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3250056, "pref_name": "2'-(TERT-BUTYL)-6'-(DIETHYLAMINO)SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "IZWGKTMUBBOVFP-UHFFFAOYSA-N", "inchi": "InChI=1/C28H29NO3/c1-6-29(7-2)19-13-14-22-25(17-19)31-24-15-12-18(27(3,4)5)16-23(24)28(22)21-11-9-8-10-20(21)26(30)32-28/h8-17H,6-7H2,1-5H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)C(C)(C)C)N(CC)CC)C=5C=CC=CC15"}, {"compound_id": 3254857, "pref_name": "(4-METHOXYPHENYL)METHYL HEPTANOATE", "inchikey": "WXFXWKOGMWSKOV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O3/c1-3-4-5-6-7-15(16)18-12-13-8-10-14(17-2)11-9-13/h8-11H,3-7,12H2,1-2H3", "smiles": "O=C(OCC1=CC=C(OC)C=C1)CCCCCC"}, {"compound_id": 3427720, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(2-OXO-2-PHENYLETHYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "SLLKEOIZGYGZBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N7O2/c1-2-3-13-26-31-35(19-25(36)22-9-5-4-6-10-22)28(37)34(26)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)27-29-32-33-30-27/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,30,32,33)", "smiles": "CCCCC1=NN(CC(=O)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3198969, "pref_name": "3-INDOLE CARBOXYLIC ACID GLUCURONIDE", "inchikey": "BDNWJTRKUBXAGH-DOVARBIBSA-N", "inchi": "InChI=1S/C15H15NO8/c17-9-10(18)12(13(20)21)23-15(11(9)19)24-14(22)7-5-16-8-4-2-1-3-6(7)8/h1-5,9-12,15-19H,(H,20,21)/t9-,10-,11+,12?,15-/m0/s1", "smiles": "c1ccc2c(c1)c(c[nH]2)C(=O)O[C@H]1[C@@H]([C@H]([C@@H](C(C(=O)O)O1)O)O)O"}, {"compound_id": 3452939, "pref_name": "5-(4-METHOXYPHENYL)-N-PHENYL-2-(4-CHLOROBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "IKNIHLJSXURJKD-KQWNVCNZSA-N", "inchi": "InChI=1S/C28H22ClN3O3S/c1-17-24(26(33)31-21-6-4-3-5-7-21)25(19-10-14-22(35-2)15-11-19)32-27(34)23(36-28(32)30-17)16-18-8-12-20(29)13-9-18/h3-16,25H,1-2H3,(H,31,33)/b23-16-", "smiles": "COc1ccc(cc1)C2N3C(=NC(=C2C(=O)Nc4ccccc4)C)S\\C(=C/c5ccc(Cl)cc5)\\C3=O"}, {"compound_id": 3439411, "pref_name": "2-AMINO-6-(4-METHYLTHIO-PHENYL-THIO)-9-[2-(PHOSPHONOMETHOXY)ETHYL]PURINE BIS(2,2,2-TRIFLUOROETHYL)ESTER", "inchikey": "FSEGAQBGWWRWOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F6N5O4PS2/c1-36-12-2-4-13(5-3-12)37-16-14-15(28-17(26)29-16)30(10-27-14)6-7-32-11-35(31,33-8-18(20,21)22)34-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29)", "smiles": "CSc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cc1"}, {"compound_id": 3443871, "pref_name": "9-FLUORO-2,3-DIHYDRO-6-(4,5-DIHYDRO-4-(3-OXO-3-PHENYLPROPYL)-5-SULFANYLENE-1,3,4-OXADIAZOL-2-YL)-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-[1,4]OXAZINE[2,3,4-IJ]QUINOLIN-7-ONE", "inchikey": "FOWVCWCIXBZRFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28FN5O4S/c1-17-16-37-26-23-19(14-21(29)24(26)32-12-10-31(2)11-13-32)25(36)20(15-33(17)23)27-30-34(28(39)38-27)9-8-22(35)18-6-4-3-5-7-18/h3-7,14-15,17H,8-13,16H2,1-2H3", "smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C5=NN(CCC(=O)c6ccccc6)C(=S)O5"}, {"compound_id": 3214389, "pref_name": "O-(4-HYDROXY-3,5-DIIODOPHENYL)-L-TYROSINE", "inchikey": "LROTZSUGDZPWDN-ZDUSSCGKSA-N", "inchi": "InChI=1/C15H13I2NO4/c16-11-6-10(7-12(17)14(11)19)22-9-3-1-8(2-4-9)5-13(18)15(20)21/h1-4,6-7,13,19H,5,18H2,(H,20,21)", "smiles": "O=C(O)C(N)CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C=C1"}, {"compound_id": 3204464, "pref_name": "(+)-(1ALPHA,2BETA,5BETA)-2-(ISOPROPYL)-5-METHYLCYCLOHEXYL ACETATE", "inchikey": "IZNVLSUEXOXWKR-GHMZBOCLSA-N", "inchi": "InChI=1S/C12H22O2/c1-9(2)7-12(13)14-11-6-4-5-10(3)8-11/h9-11H,4-8H2,1-3H3/t10-,11-/m1/s1", "smiles": "CC(C)CC(=O)OC1CCCC(C)C1"}, {"compound_id": 3219383, "pref_name": "4-(P-BROMOPHENYL)-4'-CHLOROBENZOPHENONE", "inchikey": "HUKGFXRPOYQFSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12BrClO/c20-17-9-5-14(6-10-17)13-1-3-15(4-2-13)19(22)16-7-11-18(21)12-8-16/h1-12H", "smiles": "Clc1ccc(cc1)C(=O)c1ccc(cc1)c1ccc(Br)cc1"}, {"compound_id": 3226602, "pref_name": "DISODIUM 4-[(2-HYDROXY-6-SULPHONATONAPHTHYL)AZO]NAPHTHALENESULPHONATE", "inchikey": "YCDHVKWTZBVDKD-UHFFFAOYSA-L", "inchi": "InChI=1/C20H14N2O7S2.2Na/c23-18-9-5-12-11-13(30(24,25)26)6-7-14(12)20(18)22-21-17-8-10-19(31(27,28)29)16-4-2-1-3-15(16)17;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC(O)=C2N=NC3=CC=C(C=4C=CC=CC34)S(=O)(=O)[O-])=C1"}, {"compound_id": 3193179, "pref_name": "4-(ETHYLAMINO)-4-OXOISOCROTONIC ACID", "inchikey": "HBQGCOWNLUOCBU-ARJAWSKDSA-N", "inchi": "InChI=1/C6H9NO3/c1-2-7-5(8)3-4-6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)", "smiles": "O=C(O)C=CC(=O)NCC"}, {"compound_id": 3451015, "pref_name": "(1S,2R,3S,6S,7R,9S,10S,11S,12R,13S,14R)-2,11,13,14-TETRAHYDROXY-6,9-DIMETHOXY-3,7,10-TRIMETHYL-11-(PROPAN-2-YL)-15-OXAPENTACYCLO[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]PENTADECAN-12-YL 1-METHYL-1H-PYRROLE-2-CARBOXYLATE", "inchikey": "QGEVIXWMOQEXMH-UCCMUETFSA-N", "inchi": "InChI=1S/C28H41NO9/c1-15(2)25(32)20(37-19(31)17-10-9-13-29(17)6)26(33)21(4)14-24(36-8)22(25,5)28(26,34)27(38-24)18(30)16(3)11-12-23(21,27)35-7/h9-10,13,15-16,18,20,30,32-34H,11-12,14H2,1-8H3/t16-,18+,20+,21-,22-,23-,24-,25+,26+,27+,28+/m0/s1", "smiles": "CO[C@@]12C[C@@]3(C)[C@]4(CC[C@H](C)[C@@H](O)[C@]4(O1)[C@@]5(O)[C@]2(C)[C@@](O)(C(C)C)[C@@H](OC(=O)c6cccn6C)[C@@]35O)OC"}, {"compound_id": 3433905, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2,3-DIMETHYLPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "RIYRXSSEEDDJQL-VGMYHVDBSA-N", "inchi": "InChI=1S/C18H19ClN6O2/c1-12-4-3-5-15(13(12)2)22-23-18(25(26)27)17-20-8-9-24(17)11-14-6-7-16(19)21-10-14/h3-7,10,20H,8-9,11H2,1-2H3/b18-17+,23-22+", "smiles": "Cc1cccc(N=N\\C(=C/2\\NCCN2Cc3ccc(Cl)nc3)\\[N+](=O)[O-])c1C"}, {"compound_id": 3210423, "pref_name": "GLUCOERYSOLIN (4-METHYLSULFONYLBUTYL-GS)", "inchikey": "WJMGSLJQEIYHOF-URYVQPGZSA-N", "smiles": "CS(=O)(=O)CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3242742, "pref_name": "TRIISONONYL BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "YPDXSCXISVYHOB-UHFFFAOYSA-N", "inchi": "InChI=1/C36H60O6/c1-28(2)19-13-7-10-16-24-40-34(37)31-22-23-32(35(38)41-25-17-11-8-14-20-29(3)4)33(27-31)36(39)42-26-18-12-9-15-21-30(5)6/h22-23,27-30H,7-21,24-26H2,1-6H3", "smiles": "O=C(OCCCCCCC(C)C)C1=CC=C(C(=O)OCCCCCCC(C)C)C(=C1)C(=O)OCCCCCCC(C)C"}, {"compound_id": 3193933, "pref_name": "2,1,3-BENZOXADIAZOLE, 4-CHLORO-7-NITRO-", "inchikey": "IGHBXJSNZCFXNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H", "smiles": "[O-][N+](=O)c1ccc(Cl)c2nonc12"}, {"compound_id": 3446135, "pref_name": "N-[5-(4-TRIFLUOROMETHYL-PHENYLSULFANYL)-[1,3,4]THIADIAZOL-2-YL]-BENZAMIDE", "inchikey": "OJVFLGZUJPYQRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10F3N3OS2/c17-16(18,19)11-6-8-12(9-7-11)24-15-22-21-14(25-15)20-13(23)10-4-2-1-3-5-10/h1-9H,(H,20,21,23)", "smiles": "FC(F)(F)c1ccc(Sc2nnc(NC(=O)c3ccccc3)s2)cc1"}, {"compound_id": 3435645, "pref_name": "N-(4-BROMOPHENYL)-2-(1-(2,4-DIHYDROXYPHENYL)-3-(4-(DIMETHYLAMINO)PHENYL)ALLYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "HGRQBJTYDKWJRE-VGTSSDOASA-N", "inchi": "InChI=1S/C24H23BrN4O3/c1-29(2)19-10-3-16(4-11-19)5-14-22(21-13-12-20(30)15-23(21)31)27-28-24(32)26-18-8-6-17(25)7-9-18/h3-15,30-31H,1-2H3,(H2,26,28,32)/b14-5+,27-22+", "smiles": "CN(C)c1ccc(\\C=C\\C(=N/NC(=O)Nc2ccc(Br)cc2)\\c3ccc(O)cc3O)cc1"}, {"compound_id": 3219298, "pref_name": "PURINE, 6-(PENTYLTHIO)-", "inchikey": "UDXMVJZRHSMPEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4S/c1-2-3-4-5-15-10-8-9(12-6-11-8)13-7-14-10/h6-7H,2-5H2,1H3,(H,11,12,13,14)", "smiles": "CCCCCSc1ncnc2c1[nH]cn2"}, {"compound_id": 2128258, "pref_name": "SORIVUDINE", "inchikey": "GCQYYIHYQMVWLT-HQNLTJAPSA-N", "inchi": "InChI=1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1", "smiles": "O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br"}, {"compound_id": 3444459, "pref_name": "6-(4-BROMOPHENYLAMINO)-7-CHLOROQUINOLINE-5,8-DIONE", "inchikey": "OQLGLFWMUKSUDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8BrClN2O2/c16-8-3-5-9(6-4-8)19-13-11(17)15(21)12-10(14(13)20)2-1-7-18-12/h1-7,19H", "smiles": "ClC1=C(Nc2ccc(Br)cc2)C(=O)c3cccnc3C1=O"}, {"compound_id": 3439055, "pref_name": "3-(4-METHOXY-PHENYLCARBAMOYL)-1-[(4-METHOXY-PHENYL CARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "CAENKXFQEJMFOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O4.ClH/c1-28-19-9-5-17(6-10-19)23-21(26)15-25-13-3-4-16(14-25)22(27)24-18-7-11-20(29-2)12-8-18;/h3-14H,15H2,1-2H3,(H-,23,24,26,27);1H", "smiles": "[Cl-].COc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccc(OC)cc3)cc1"}, {"compound_id": 3229073, "pref_name": "DIMEPRANOL", "inchikey": "NCXUNZWLEYGQAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO/c1-5(7)4-6(2)3/h5,7H,4H2,1-3H3", "smiles": "CC(O)CN(C)C"}, {"compound_id": 3199515, "pref_name": "3-CHLOROPHTHALIDE", "inchikey": "GHZPDRVHYHFILK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5ClO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7H", "smiles": "O=C1OC(Cl)C=2C=CC=CC12"}, {"compound_id": 3227645, "pref_name": "1,1,1,3,3,3-HEXAFLUOROPROPANE", "inchikey": "NSGXIBWMJZWTPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2", "smiles": "FC(F)(F)CC(F)(F)F"}, {"compound_id": 3254058, "pref_name": "THIOPHENE-2-CARBALDEHYDE", "inchikey": "CNUDBTRUORMMPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H", "smiles": "O=Cc1cccs1"}, {"compound_id": 3249267, "pref_name": "NEOPENTYL GLYCOL DIISOPALMITATE", "inchikey": "HQMSGQNZOKIETL-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H72O4/c1-33(2)27-23-19-15-11-7-9-13-17-21-25-29-35(38)40-31-37(5,6)32-41-36(39)30-26-22-18-14-10-8-12-16-20-24-28-34(3)4/h33-34H,7-32H2,1-6H3", "smiles": "CC(C)CCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCCCC(C)C"}, {"compound_id": 3207424, "pref_name": "CHROMIUM (IC) CHROMATE", "inchikey": "ABXXWVKOBZHNNF-UHFFFAOYSA-N", "inchi": "InChI=1S/5Cr.12O/q;;;2*+3;;;;;;;6*-1", "smiles": "[Cr+3].[Cr+3].[O-][Cr]([O-])(=O)=O.[O-][Cr]([O-])(=O)=O.[O-][Cr]([O-])(=O)=O"}, {"compound_id": 3457757, "pref_name": "5-METHOXYSPIRO[FURO[3,2-B]PYRIDINE-3,3'-INDOL]-2'(1'H)-ONE", "inchikey": "AAJMBUNHJRDMPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3/c1-19-12-7-6-11-13(17-12)15(8-20-11)9-4-2-3-5-10(9)16-14(15)18/h2-7H,8H2,1H3,(H,16,18)", "smiles": "COc1ccc2OCC3(C(=O)Nc4ccccc34)c2n1"}, {"compound_id": 3232504, "pref_name": "DIHYDROXYALUMINIUM STEARATE", "inchikey": "UGMCXQCYOVCMTB-UHFFFAOYSA-K", "inchi": "InChI=1/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+3;;/p-3/rC18H36O2.AlH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1-3/h2-17H2,1H3,(H,19,20);2-3H/q;+1/p-1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)[O-].O[Al+]O"}, {"compound_id": 3261330, "pref_name": "METHYL ETHYL TRISULFIDE", "inchikey": "XEKUTWIJPKGAQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8S3/c1-3-5-6-4-2/h3H2,1-2H3", "smiles": "CCSSSC"}, {"compound_id": 3248237, "pref_name": "ETOBENZANID", "inchikey": "ICWUMLXQKFTJMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl2NO3/c1-2-21-10-22-12-8-6-11(7-9-12)16(20)19-14-5-3-4-13(17)15(14)18/h3-9H,2,10H2,1H3,(H,19,20)", "smiles": "CCOCOc1ccc(cc1)C(=O)Nc1cccc(Cl)c1Cl"}, {"compound_id": 3215517, "pref_name": "PEUCEDANIN", "inchikey": "YQBNJPACAUPNLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3", "smiles": "COC1=C(OC2=C1C=C1C=CC(=O)OC1=C2)C(C)C"}, {"compound_id": 3460781, "pref_name": "(Z)-2-((5-OXO-4-(4-(TRIFLUOROMETHYL)PHENYL)-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)-3-P-TOLYLACRYLONITRILE", "inchikey": "BVFJNQYQFVZIQR-XNTDXEJSSA-N", "inchi": "InChI=1S/C19H14F3N5O/c1-13-2-4-14(5-3-13)10-15(11-23)12-26-18(28)27(25-24-26)17-8-6-16(7-9-17)19(20,21)22/h2-10H,12H2,1H3/b15-10+", "smiles": "Cc1ccc(\\C=C(\\CN2N=NN(C2=O)c3ccc(cc3)C(F)(F)F)/C#N)cc1"}, {"compound_id": 3246170, "pref_name": "(CARBOXYMETHYL)DIMETHYL-3-[(2-METHYL-1-OXOALLYL)AMINO]PROPYLAMMONIUM HYDROXIDE", "inchikey": "ULQOAAQWNDVVDP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20N2O3.H2O/c1-9(2)11(16)12-6-5-7-13(3,4)8-10(14)15;/h1,5-8H2,2-4H3,(H-,12,14,15,16);1H2", "smiles": "[OH-].O=C(NCCC[N+](C)(C)CC(=O)O)C(=C)C"}, {"compound_id": 3223484, "pref_name": "A,3-DIMETHYLCYCLOHEXYLMETHYL ACETATE", "inchikey": "ZSQCHEKOWLZTIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-9-5-4-6-11(3,7-9)8-13-10(2)12/h9H,4-8H2,1-3H3", "smiles": "CC1CCCC(C)(COC(C)=O)C1"}, {"compound_id": 3198728, "pref_name": "CHOLEST-8(14)-EN-3-OL-15-ONE", "inchikey": "LINVVMHRTUSXHL-NDNSGUFDSA-N", "inchi": "InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-23,28H,6-16H2,1-5H3/t18?,19-,20-,22?,23+,26-,27+/m0/s1", "smiles": "CC(C)CCCC(C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C"}, {"compound_id": 2320430, "pref_name": "KANAMYCIN A", "inchikey": "SBUJHOSQTJFQJX-KSACQAOKSA-N", "inchi": "InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7-,8+,9-,10+,11-,12-,13+,14-,15+,16-,17-,18+/m1/s1", "smiles": "NC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3453965, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-PENTYLBENZOYL)BENZOHYDRAZIDE", "inchikey": "WDOUSRDVKPFXSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29ClN2O2/c1-5-6-7-10-17-13-15-18(16-14-17)21(27)25-26(23(2,3)4)22(28)19-11-8-9-12-20(19)24/h8-9,11-16H,5-7,10H2,1-4H3,(H,25,27)", "smiles": "CCCCCc1ccc(cc1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C"}, {"compound_id": 3226776, "pref_name": "1,4-HEPTANOLIDE", "inchikey": "VLSVVMPLPMNWBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3", "smiles": "CCCC1CCC(=O)O1"}, {"compound_id": 3453015, "pref_name": "(R/S)4-(4-BROMOPHENYL)-2-{2-HYDROXY-3-[4-(2-ETHOXYPHENYL)PIPERAZIN-1-YL]PROPYL}-PHTHALAZIN-1(2H)-ONE", "inchikey": "PPMRNRGMVOGSJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31BrN4O3/c1-2-37-27-10-6-5-9-26(27)33-17-15-32(16-18-33)19-23(35)20-34-29(36)25-8-4-3-7-24(25)28(31-34)21-11-13-22(30)14-12-21/h3-14,23,35H,2,15-20H2,1H3", "smiles": "CCOc1ccccc1N2CCN(CC(O)CN3N=C(c4ccc(Br)cc4)c5ccccc5C3=O)CC2"}, {"compound_id": 3193455, "pref_name": "OCTANE-2-THIOL", "inchikey": "BZXFEMZFRLXGCY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18S/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3", "smiles": "SC(C)CCCCCC"}, {"compound_id": 3442561, "pref_name": "1-(BENZOFURAN-2-YL)-N-METHYL-N-(QUINOLIN-8-YLMETHYL)METHANAMINE", "inchikey": "RJOWXMQFVASJNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O/c1-22(14-18-12-16-6-2-3-10-19(16)23-18)13-17-8-4-7-15-9-5-11-21-20(15)17/h2-12H,13-14H2,1H3", "smiles": "CN(Cc1oc2ccccc2c1)Cc3cccc4cccnc34"}, {"compound_id": 3197225, "pref_name": "DORONINE", "inchikey": "VGRSISYREBBIAL-UUASQNMZNA-N", "inchi": "InChI=1/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-", "smiles": "C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@@H](C)Cl)O"}, {"compound_id": 3250564, "pref_name": "CIS-4-TERT-BUTYLCYCLOHEXYLMETHYL ACETATE", "inchikey": "WKUHCAGBLASMGF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-10(14)15-9-11-5-7-12(8-6-11)13(2,3)4/h11-12H,5-9H2,1-4H3", "smiles": "O=C(OCC1CCC(CC1)C(C)(C)C)C"}, {"compound_id": 3448431, "pref_name": "1-(3-FLUOROBENZYL)-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "RLFBUENFSRHWEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16FN3/c1-10-6-14-15(7-11(10)2)20(16(18)19-14)9-12-4-3-5-13(17)8-12/h3-8H,9H2,1-2H3,(H2,18,19)", "smiles": "Cc1cc2nc(N)n(Cc3cccc(F)c3)c2cc1C"}, {"compound_id": 3201848, "pref_name": "BIS(2-CHLOROETHYL) CHLOROPHOSPHITE", "inchikey": "QBOBFSGHAHQYNU-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Cl3O2P/c5-1-3-8-10(7)9-4-2-6/h1-4H2", "smiles": "ClP(OCCCl)OCCCl"}, {"compound_id": 3244509, "pref_name": "2-CHLORO-3-METHYL-4-METHYLTHIOACETOPHENONE", "inchikey": "ZSHNSXSONOHWNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClOS/c1-6-9(13-3)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3", "smiles": "CSc1ccc(C(C)=O)c(Cl)c1C"}, {"compound_id": 3231428, "pref_name": "N2,4-DIMETHYLPYRIDINE-2,5-DIAMINE", "inchikey": "HCCSLHHXPBFHAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3/c1-5-3-7(9-2)10-4-6(5)8/h3-4H,8H2,1-2H3,(H,9,10)", "smiles": "CNc1ncc(N)c(C)c1"}, {"compound_id": 3214662, "pref_name": "BARIUM 4-((5-CHLORO-4-METHYL-2-SULPHONATOPHENYL)AZO)-3-HYDROXY-2-NAPHTHOATE", "inchikey": "BNZLJNRQXPJPJY-UHFFFAOYSA-L", "smiles": "[Ba+2].Cc1cc(c(cc1Cl)N=Nc1c(O)c(cc2ccccc21)C([O-])=O)S([O-])(=O)=O"}, {"compound_id": 3210824, "pref_name": "F8246-DICARBOXYLIC ACID", "inchikey": "GKGIOJSUVPVSSK-UHFFFAOYSA-N", "smiles": "OC(=O)C1=NN(C(=O)N1C(F)F)C1=C(F)C=C(Cl)C(=C1)C(O)=O"}, {"compound_id": 3233207, "pref_name": "DIUNDECYL PHTHALATE", "inchikey": "QQVHEQUEHCEAKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3", "smiles": "CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC"}, {"compound_id": 3452140, "pref_name": "(S)-METHYL 1-(3-(3-CHLOROPHENYL)-4-(N-METHYLPHENYLSULFONAMIDO)BUTYL)PIPERIDIN-4-YL(ETHYL)CARBAMATE", "inchikey": "BDQPNCDJZOMCIO-JOCHJYFZSA-N", "inchi": "InChI=1S/C26H36ClN3O4S/c1-4-30(26(31)34-3)24-14-17-29(18-15-24)16-13-22(21-9-8-10-23(27)19-21)20-28(2)35(32,33)25-11-6-5-7-12-25/h5-12,19,22,24H,4,13-18,20H2,1-3H3/t22-/m1/s1", "smiles": "CCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3cccc(Cl)c3)CC1)C(=O)OC"}, {"compound_id": 3226519, "pref_name": "1-NAPHTHALENESULFONIC ACID, 6-DIAZO-5,6-DIHYDRO-5-OXO-, 3-BENZOYL-2,6-DIHYDROXYPHENYL ESTER", "inchikey": "ZPLLAXXNFHOLCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14N2O7S/c24-25-17-11-9-14-15(21(17)28)7-4-8-19(14)33(30,31)32-23-18(26)12-10-16(22(23)29)20(27)13-5-2-1-3-6-13/h1-12,26,29H", "smiles": "Oc1c(OS(=O)(=O)c2c3C=CC(=[N+]=[N-])C(=O)c3ccc2)c(O)c(cc1)C(=O)c1ccccc1"}, {"compound_id": 3224124, "pref_name": "4-BROMOBUTYRALDEHYDE", "inchikey": "GMZBZKVJMOEKGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7BrO/c5-3-1-2-4-6/h4H,1-3H2", "smiles": "BrCCCC=O"}, {"compound_id": 3227566, "pref_name": "2-(1-METHYLNONYL)PHENOL", "inchikey": "YYUUSAFRJJBDDU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O/c1-3-4-5-6-7-8-11-14(2)15-12-9-10-13-16(15)17/h9-10,12-14,17H,3-8,11H2,1-2H3", "smiles": "OC=1C=CC=CC1C(C)CCCCCCCC"}, {"compound_id": 3233248, "pref_name": "2H-TRICOSAFLUORO-5,8,11,14-TETRAKIS(TRIFLUOROMETHYL)-3,6,9,12,15-PENTAOXAOCTADECANE", "inchikey": "MEXQRXXROOSHGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17HF35O5/c18-1(2(19,20)21)53-14(45,46)4(24,9(31,32)33)55-16(49,50)6(26,11(37,38)39)57-17(51,52)7(27,12(40,41)42)56-15(47,48)5(25,10(34,35)36)54-13(43,44)3(22,23)8(28,29)30/h1H", "smiles": "FC(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3215937, "pref_name": "2,2',3,5',6-PENTACHLOROBIPHENYL", "inchikey": "GXNNLIMMEXHBKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H", "smiles": "ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=CC=C1Cl"}, {"compound_id": 3213898, "pref_name": "AMINES, TALLOW, 8+6 EO (R=CH3)", "inchikey": "AKYPMGVDFXXZJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H61NO14/c1-30(2-6-33-10-14-37-18-22-41-24-20-39-16-12-35-8-4-31)3-7-34-11-15-38-19-23-42-26-28-44-29-27-43-25-21-40-17-13-36-9-5-32/h31-32H,2-29H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCN(C)CCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3199395, "pref_name": "DELPROSTENATE", "inchikey": "FNAMRDZHKYQEBA-AOZJWXRTSA-N", "inchi": "InChI=1S/C23H29ClO6/c1-29-23(28)10-5-3-2-4-9-19-20(22(27)14-21(19)26)12-11-17(25)15-30-18-8-6-7-16(24)13-18/h2,4-8,10-13,17,19-22,25-27H,3,9,14-15H2,1H3/b4-2-,10-5-,12-11+/t17-,19?,20-,21?,22?/m1/s1", "smiles": "COC(=O)/C=CCC=C/CC1C(O)CC(O)[C@@H]1C=C[C@@H](O)COc2cccc(Cl)c2"}, {"compound_id": 3449822, "pref_name": "(R)-1-(2-ISOPROPYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "UYNBEDDPBJHVLP-CQSZACIVSA-N", "inchi": "InChI=1S/C18H22N2O/c1-13(2)16-11-7-8-12-17(16)20-18(21)19-14(3)15-9-5-4-6-10-15/h4-14H,1-3H3,(H2,19,20,21)/t14-/m1/s1", "smiles": "CC(C)c1ccccc1NC(=O)N[C@H](C)c2ccccc2"}, {"compound_id": 3208185, "pref_name": "1-[2-[ETHYL(3-METHYLPHENYL)AMINO]ETHYL]PYRIDINIUM CHLORIDE", "inchikey": "NCWJMUJYIMRNHK-UHFFFAOYSA-M", "inchi": "InChI=1/C16H21N2.ClH/c1-3-18(16-9-7-8-15(2)14-16)13-12-17-10-5-4-6-11-17;/h4-11,14H,3,12-13H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=C[N+](=CC1)CCN(C2=CC=CC(=C2)C)CC"}, {"compound_id": 3195959, "pref_name": "3,3,6,6-TETRAMETHYL-1,2,4,5-TETRATHIANE", "inchikey": "UYBPFKOKBLMDPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12S4/c1-5(2)7-9-6(3,4)10-8-5/h1-4H3", "smiles": "CC1(C)SSC(C)(C)SS1"}, {"compound_id": 3247275, "pref_name": "2-METHYLPROPANE-1,3-DIOL", "inchikey": "QWGRWMMWNDWRQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3", "smiles": "CC(CO)CO"}, {"compound_id": 3241717, "pref_name": "CYCLOHEXYL ISOOCTYL PHTHALATE", "inchikey": "PQDNDGYLGVVELW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32O4/c1-17(2)11-5-4-10-16-25-21(23)19-14-8-9-15-20(19)22(24)26-18-12-6-3-7-13-18/h8-9,14-15,17-18H,3-7,10-13,16H2,1-2H3", "smiles": "CC(C)CCCCCOC(=O)c1c(cccc1)C(=O)OC1CCCCC1"}, {"compound_id": 3215541, "pref_name": "HEPTYL CYCLOHEXANECARBOXYLATE", "inchikey": "NUUQQOTYKFJRDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-2-3-4-5-9-12-16-14(15)13-10-7-6-8-11-13/h13H,2-12H2,1H3", "smiles": "CCCCCCCOC(=O)C1CCCCC1"}, {"compound_id": 3207318, "pref_name": "2,6-DINITROBENZALDEHYDE", "inchikey": "WHFZQNNDIJKLIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O5/c10-4-5-6(8(11)12)2-1-3-7(5)9(13)14/h1-4H", "smiles": "[O-][N+](=O)c1cccc(c1C=O)[N+](=O)[O-]"}, {"compound_id": 3451100, "pref_name": "3-(3-(2,4-DICHLOROPHENYL)-1-ISONICOTINOYL-1H-PYRAZOL-5-YL)-2H-CHROMEN-2-ONE", "inchikey": "IZCUEVHFADFFNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H13Cl2N3O3/c25-16-5-6-17(19(26)12-16)20-13-21(29(28-20)23(30)14-7-9-27-10-8-14)18-11-15-3-1-2-4-22(15)32-24(18)31/h1-13H", "smiles": "Clc1ccc(c(Cl)c1)c2cc(C3=Cc4ccccc4OC3=O)n(n2)C(=O)c5ccncc5"}, {"compound_id": 3197448, "pref_name": "2-PROPENAMIDE, 3-PHENYL-", "inchikey": "APEJMQOBVMLION-VOTSOKGWSA-N", "inchi": "InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+", "smiles": "NC(=O)C=CC1=CC=CC=C1"}, {"compound_id": 3458948, "pref_name": "2-(E-(4-METHYL)BENZYLIDENE-6-(N-METHYL-N-(M-TOLYL)AMINOMETHYL)CYCLOHEXANONE", "inchikey": "IOUHFSGRYJBBNQ-HMMYKYKNSA-N", "inchi": "InChI=1S/C23H27NO/c1-17-10-12-19(13-11-17)15-20-7-5-8-21(23(20)25)16-24(3)22-9-4-6-18(2)14-22/h4,6,9-15,21H,5,7-8,16H2,1-3H3/b20-15+", "smiles": "CN(CC1CCC\\C(=C/c2ccc(C)cc2)\\C1=O)c3cccc(C)c3"}, {"compound_id": 3241217, "pref_name": "ZIRCONIUM CARBIDE", "inchikey": "MVPNFFJJBXMGAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C.Zr/q-4;+4", "smiles": "[C-4].[Zr+4]"}, {"compound_id": 3223373, "pref_name": "3-NITRO-2,6-XYLIDINE", "inchikey": "LDFJDBAOBVUXMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N2O2/c1-5-3-4-7(10(11)12)6(2)8(5)9/h3-4H,9H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(C(N)=C1C)C"}, {"compound_id": 3196236, "pref_name": "3-HEPTANOL", "inchikey": "RZKSECIXORKHQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3", "smiles": "CCCCC(O)CC"}, {"compound_id": 3250049, "pref_name": "DIETHYL TEREPHTHALOYLDIACETETATE", "inchikey": "OQMWAQGCEOMWNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O6/c1-3-21-15(19)9-13(17)11-5-7-12(8-6-11)14(18)10-16(20)22-4-2/h5-8H,3-4,9-10H2,1-2H3", "smiles": "CCOC(=O)CC(=O)c1ccc(cc1)C(=O)CC(=O)OCC"}, {"compound_id": 3220995, "pref_name": "1-CYANO-2-(3,3-DIMETHYLBUTAN-2-YL)-3-(1-HYDROXYPYRIDIN-4-YLIDENE)GUANIDINE", "inchikey": "IJGFZWWPWOGNOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N5O/c1-10(13(2,3)4)16-12(15-9-14)17-11-5-7-18(19)8-6-11/h5-8,10H,1-4H3,(H2,15,16,17)", "smiles": "CC(C(C)(C)C)NC(=NC#N)Nc1ccn(=O)cc1"}, {"compound_id": 3433014, "pref_name": "SAPOGENIN", "inchikey": "WHRSBYWIGDTIPM-XGIOCEBNSA-N", "inchi": "InChI=1S/C31H52O5/c1-25(2)20-16-22(34)31(9)19(27(20,5)13-11-21(25)33)10-14-28(6)24(18(32)17-30(28,31)8)29(7)15-12-23(36-29)26(3,4)35/h10,18,20-24,32-35H,11-17H2,1-9H3/t18-,20-,21-,22+,23+,24-,27+,28+,29-,30+,31-/m0/s1", "smiles": "CC(C)(O)[C@H]1CC[C@](C)(O1)[C@H]2[C@@H](O)C[C@]3(C)[C@]2(C)CC=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@@H](O)[C@@]34C"}, {"compound_id": 3439707, "pref_name": "N-(3-MERCAPTO-5-(NAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-4-YL)-3-NITROBENZAMIDE", "inchikey": "NOZTXKPOILRNQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13N5O3S/c25-18(13-7-3-8-14(11-13)24(26)27)22-23-17(20-21-19(23)28)16-10-4-6-12-5-1-2-9-15(12)16/h1-11H,(H,21,28)(H,22,25)", "smiles": "[O-][N+](=O)c1cccc(c1)C(=O)Nn2c(S)nnc2c3cccc4ccccc34"}, {"compound_id": 3454619, "pref_name": "N-(4-(4-CHLOROPHENYL)-5-THIOXO-1,2,4-DITHIAZOLIDIN-3-YLIDENE)-N'-METHYLBENZIMIDAMIDE", "inchikey": "OUHSDOBDOYFHLD-CBSGOVTASA-N", "inchi": "InChI=1S/C16H12ClN3S3/c1-18-14(11-5-3-2-4-6-11)19-15-20(16(21)23-22-15)13-9-7-12(17)8-10-13/h2-10H,1H3/b18-14+,19-15-", "smiles": "C\\N=C(\\N=C\\1/SSC(=S)N1c2ccc(Cl)cc2)/c3ccccc3"}, {"compound_id": 3241863, "pref_name": "4,6-DICHLORO-M-CRESOL", "inchikey": "NDCNJVOXMCCKBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c1-4-2-7(10)6(9)3-5(4)8/h2-3,10H,1H3", "smiles": "Cc1c(Cl)cc(Cl)c(O)c1"}, {"compound_id": 3241105, "pref_name": "TETRACYANOETHYLENE", "inchikey": "NLDYACGHTUPAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10", "smiles": "N#CC(=C(C#N)C#N)C#N"}, {"compound_id": 3202345, "pref_name": "2-[[1-(4-AMINOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-5-[[3-[[1-(4-AMINOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-4-HYDROXYBENZOYL]AMINO]BENZOIC ACID", "inchikey": "TYTTWEGYXSNOBA-UHFFFAOYSA-N", "inchi": "InChI=1/C34H29N11O6/c1-17-29(32(48)44(42-17)23-9-4-20(35)5-10-23)40-38-26-13-8-22(16-25(26)34(50)51)37-31(47)19-3-14-28(46)27(15-19)39-41-30-18(2)43-45(33(30)49)24-11-6-21(36)7-12-24/h3-16,29-30,46H,35-36H2,1-2H3,(H,37,47)(H,50,51)", "smiles": "O=C(O)C1=CC(=CC=C1N=NC2C(=O)N(N=C2C)C3=CC=C(N)C=C3)NC(=O)C4=CC=C(O)C(N=NC5C(=O)N(N=C5C)C6=CC=C(N)C=C6)=C4"}, {"compound_id": 3235334, "pref_name": "ETHYL 2-ACETYLOCTANOATE", "inchikey": "BRGRZPQESQKATK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3", "smiles": "CCCCCCC(C(C)=O)C(=O)OCC"}, {"compound_id": 3227560, "pref_name": "C16 ALCOHOL, PREDOMINATELY LINEAR 25 EO", "inchikey": "CWAHFHHXESVECM-UHFFFAOYSA-N", "inchi": "InChI=1S/C66H134O26/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-68-19-21-70-23-25-72-27-29-74-31-33-76-35-37-78-39-41-80-43-45-82-47-49-84-51-53-86-55-57-88-59-61-90-63-65-92-66-64-91-62-60-89-58-56-87-54-52-85-50-48-83-46-44-81-42-40-79-38-36-77-34-32-75-30-28-73-26-24-71-22-20-69-18-16-67/h67H,2-66H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3230371, "pref_name": "A,A,A-TRIFLUORO-2-IODOTOLUENE", "inchikey": "IGZGUYVVBABKOY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F3I/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H", "smiles": "FC(F)(F)C=1C=CC=CC1I"}, {"compound_id": 3231470, "pref_name": "BENZOIC ACID, 3-(CHLOROSULFONYL)-", "inchikey": "LMRKXSDOAFUINK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)", "smiles": "OC(=O)c1cccc(c1)S(=O)(=O)Cl"}, {"compound_id": 3212187, "pref_name": "ETHYL 4-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]BENZOATE", "inchikey": "JBMWOJWZSMCBJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N4O3/c1-3-26-19(25)14-9-11-15(12-10-14)20-21-17-13(2)22-23(18(17)24)16-7-5-4-6-8-16/h4-12,17H,3H2,1-2H3", "smiles": "O=C(OCC)C1=CC=C(N=NC2C(=O)N(N=C2C)C=3C=CC=CC3)C=C1"}, {"compound_id": 3212850, "pref_name": "MALTYL BUTYRATE", "inchikey": "IBRABNUUJKNXOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-3-4-9(12)14-10-7(2)13-6-5-8(10)11/h5-6H,3-4H2,1-2H3", "smiles": "CCCC(=O)Oc1c(C)occc1=O"}, {"compound_id": 3203781, "pref_name": "1,2,4-TRIFLUORO-5-NITROBENZENE", "inchikey": "ROJNMGYMBLNTPK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2F3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H", "smiles": "O=[N+]([O-])C1=CC(F)=C(F)C=C1F"}, {"compound_id": 3250366, "pref_name": "A-HYDROXY-1,3-BENZODIOXOLE-5-ACETIC ACID", "inchikey": "CLUJFRCEPFNVHW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12)", "smiles": "O=C(O)C(O)C1=CC=C2OCOC2=C1"}, {"compound_id": 3255579, "pref_name": "ISAMFAZONE", "inchikey": "JKNDAGNFBPJGEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O2/c1-17(15-18-9-5-3-6-10-18)24(2)22(27)16-25-21(26)14-13-20(23-25)19-11-7-4-8-12-19/h3-14,17H,15-16H2,1-2H3", "smiles": "CC(Cc1ccccc1)N(C)C(=O)CN2N=C(C=CC2=O)c3ccccc3"}, {"compound_id": 3224964, "pref_name": "PENTANOIC ACID, HEXYL ESTER", "inchikey": "YERFHJZYNMRVLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCCCOC(=O)CCCC"}, {"compound_id": 3220630, "pref_name": "5\u00df,14-DIHYDROXY-19-OXOCARD-20(22)ENOLIDE 3\u00df-ACETATE", "inchikey": "JLZAERUVCODZQO-UHFFFAOYSA-N", "inchi": "InChI=1/C25H34O7/c1-15(27)32-17-3-8-23(14-26)19-4-7-22(2)18(16-11-21(28)31-13-16)6-10-25(22,30)20(19)5-9-24(23,29)12-17/h11,14,17-20,29-30H,3-10,12-13H2,1-2H3", "smiles": "O=CC12CCC(OC(=O)C)CC2(O)CCC3C1CCC4(C)C(C5=CC(=O)OC5)CCC34O"}, {"compound_id": 3200655, "pref_name": "3-METHYL-1,2-OXATHIOLANE 2,2-DIOXIDE", "inchikey": "VWEYDBUEGDKEHC-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8O3S/c1-4-2-3-7-8(4,5)6/h4H,2-3H2,1H3", "smiles": "O=S1(=O)OCCC1C"}, {"compound_id": 3441319, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-OXOCYCLOHEPTANE-1-SULFONAMIDE", "inchikey": "IHOIQHUJKAWZGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4O6S/c1-23-11-8-12(24-2)16-13(15-11)17-14(20)18-25(21,22)10-7-5-3-4-6-9(10)19/h8,10H,3-7H2,1-2H3,(H2,15,16,17,18,20)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)C2CCCCCC2=O)n1"}, {"compound_id": 3435071, "pref_name": "N-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-2-HYDROXYCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "XHSNIRZFDBPKJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15F6NO3S/c15-13(16,17)8-5-9(14(18,19)20)7-10(6-8)21-25(23,24)12-4-2-1-3-11(12)22/h5-7,11-12,21-22H,1-4H2", "smiles": "OC1CCCCC1S(=O)(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3232337, "pref_name": "DIBENZOFURAN-2,8-DIYLBIS((N-CARBONYLMETHYLENE)DIMETHYLAMINE) DIHYDROCHLORIDE HYDRATE", "inchikey": "BOVBIKZEYCNNDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O3/c1-21(2)11-17(23)13-5-7-19-15(9-13)16-10-14(6-8-20(16)25-19)18(24)12-22(3)4/h5-10H,11-12H2,1-4H3", "smiles": "[Cl-].[Cl-].CN(C)CC(=O)c1ccc2oc3ccc(cc3c2c1)C(=O)CN(C)C.[H+].[H+]"}, {"compound_id": 3205359, "pref_name": "FLUOREN-2,5-YLENEDIAMINE", "inchikey": "RRLKPKUPGAXIQP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12N2/c14-10-4-5-11-9(7-10)6-8-2-1-3-12(15)13(8)11/h1-5,7H,6,14-15H2", "smiles": "NC=1C=CC2=C(C1)CC=3C=CC=C(N)C23"}, {"compound_id": 3230358, "pref_name": "4-[[4-(DIMETHYLAMINO)PHENYL]METHYLENE]-2,4-DIHYDRO-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "YJCRUYAVDCDVCD-UHFFFAOYSA-N", "inchi": "InChI=1/C19H19N3O/c1-14-18(13-15-9-11-16(12-10-15)21(2)3)19(23)22(20-14)17-7-5-4-6-8-17/h4-13H,1-3H3", "smiles": "O=C1C(=CC2=CC=C(C=C2)N(C)C)C(=NN1C=3C=CC=CC3)C"}, {"compound_id": 3206740, "pref_name": "BUTANOIC ACID, 2-METHYL-, 3-HEXEN-1-YL ESTER", "inchikey": "JKKGTSUICJWEKB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3", "smiles": "CCC=CCCOC(=O)C(C)CC"}, {"compound_id": 3238625, "pref_name": "1,5-CYCLOPENTADECANEDIONE, 3-METHYL-", "inchikey": "FRTDAFYYAIXLRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O2/c1-14-12-15(17)10-8-6-4-2-3-5-7-9-11-16(18)13-14/h14H,2-13H2,1H3", "smiles": "CC1CC(=O)CCCCCCCCCCC(=O)C1"}, {"compound_id": 3236922, "pref_name": "3-(METHYLAMINO)PROPANE-1,2-DIOL", "inchikey": "WOMTYMDHLQTCHY-UHFFFAOYSA-N", "inchi": "InChI=1/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3", "smiles": "CNCC(O)CO"}, {"compound_id": 3204548, "pref_name": "TP_4269", "inchikey": "HZGCWRUEARDBDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-11(18)17(6)10-12-8-7-9-15(2,3)13(12)14(19)16(17,4)5/h14,19H,7-10H2,1-6H3", "smiles": "CC(=O)C1(C)CC2=C(C(O)C1(C)C)C(C)(C)CCC2"}, {"compound_id": 3454852, "pref_name": "3,4-DICHLORO-N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "BKPAAVXYZOXDLH-XDJHFCHBSA-N", "inchi": "InChI=1S/C15H10Cl3N3S/c1-21-14(9-2-4-10(16)5-3-9)20-15(22-21)19-11-6-7-12(17)13(18)8-11/h2-8H,1H3/b19-15+", "smiles": "CN1S\\C(=N\\c2ccc(Cl)c(Cl)c2)\\N=C1c3ccc(Cl)cc3"}, {"compound_id": 2318721, "pref_name": "BRILANESTRANT", "inchikey": "BURHGPHDEVGCEZ-KJGLQBJMSA-N", "inchi": "InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl"}, {"compound_id": 3219937, "pref_name": "TETRADECANOIC ACID", "inchikey": "TUNFSRHWOTWDNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)", "smiles": "CCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3240778, "pref_name": "6-O-A-D-GLUCOPYRANOSYL-D-GLUCITOL", "inchikey": "SERLAGPUMNYUCK-YJOKQAJESA-N", "inchi": "InChI=1/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2", "smiles": 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5-AMINO-2-METHYL-4-(PYRIDIN-3-YL)-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "IYWZZUSGMOJBHW-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H23N3O3/c1-3-26-21(25)16-12(2)27-20-18(17(16)13-7-6-10-23-11-13)19(22)14-8-4-5-9-15(14)24-20/h6-7,10-11,17H,3-5,8-9H2,1-2H3,(H2,22,24)/t17-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4cccnc4"}, {"compound_id": 3247656, "pref_name": "3,6-BIS[(5-CHLORO-2-HYDROXY-3-SULPHOPHENYL)AZO]-4,5-DIHYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "XDNFKABIVXQRES-UHFFFAOYSA-N", "inchi": "InChI=1/C22H14Cl2N4O16S4/c23-8-3-10(19(29)14(5-8)47(39,40)41)25-27-17-12(45(33,34)35)1-7-2-13(46(36,37)38)18(22(32)16(7)21(17)31)28-26-11-4-9(24)6-15(20(11)30)48(42,43)44/h1-6,29-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)", "smiles": "O=S(=O)(O)C=1C=C(Cl)C=C(N=NC2=C(O)C=3C(O)=C(N=NC4=CC(Cl)=CC(=C4O)S(=O)(=O)O)C(=CC3C=C2S(=O)(=O)O)S(=O)(=O)O)C1O"}, {"compound_id": 3213385, "pref_name": "11-AMINOUNDECANOIC ACID", "inchikey": "GUOSQNAUYHMCRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)", "smiles": "NCCCCCCCCCCC(O)=O"}, {"compound_id": 3435979, "pref_name": "1-(5-(2-ACETYLPHENYL)-3-(5-HYDROXYBENZOFURAN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-(6H-INDOLO[2,3-B]QUINOXALIN-6-YL)ETHANONE", "inchikey": "AZQUPBBSVSDFLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H25N5O4/c1-20(41)23-8-2-3-9-24(23)30-18-28(32-17-21-16-22(42)14-15-31(21)44-32)38-40(30)33(43)19-39-29-13-7-4-10-25(29)34-35(39)37-27-12-6-5-11-26(27)36-34/h2-17,30,42H,18-19H2,1H3", "smiles": "CC(=O)c1ccccc1C2CC(=NN2C(=O)Cn3c4ccccc4c5nc6ccccc6nc35)c7oc8ccc(O)cc8c7"}, {"compound_id": 3428769, "pref_name": "5-HYDROXY-5-(1H-1,2,4-TRIAZOL-5-YL)PENTYLPHOSPHONIC ACID", "inchikey": "ORICYQXKOPSDGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N3O4P/c11-6(7-8-5-9-10-7)3-1-2-4-15(12,13)14/h5-6,11H,1-4H2,(H,8,9,10)(H2,12,13,14)", "smiles": "OC(CCCCP(=O)(O)O)c1nc[nH]n1"}, {"compound_id": 3208485, "pref_name": 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"YKJLGJRQODFWDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H67NO16/c34-3-7-38-11-15-42-19-23-46-27-31-48-29-25-44-21-17-40-13-9-36-5-1-33-2-6-37-10-14-41-18-22-45-26-30-49-32-28-47-24-20-43-16-12-39-8-4-35/h33-35H,1-32H2", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCNCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3434779, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL 4-BROMOBENZOATE", "inchikey": "VOFGNUUVJNLXLA-GHTZIAJQSA-N", "inchi": "InChI=1S/C21H19BrO5/c1-21-9-2-3-14(12-26-19(23)13-4-6-16(22)7-5-13)17(21)20(24)27-18(21)15-8-10-25-11-15/h4-8,10-11,18H,2-3,9,12H2,1H3/t18-,21+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)COC(=O)c4ccc(Br)cc4"}, {"compound_id": 3460594, "pref_name": "2-(1,3-DIHYDROISOINDOL-2-YL)ACETIC ACID", "inchikey": "HZUNEPIRTFDGOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c12-10(13)7-11-5-8-3-1-2-4-9(8)6-11/h1-4H,5-7H2,(H,12,13)", "smiles": "OC(=O)CN1Cc2ccccc2C1"}, {"compound_id": 3214388, "pref_name": "(2S,3S,4S,5R)-6-[(6S,7E,9Z)-17-CARBOXYHEPTADECA-7,9-DIEN-6-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "PARPHFPLQDJYGI-SGLWAERKSA-N", "inchi": "InChI=1S/C24H40O9/c1-2-3-11-14-17(15-12-9-7-5-4-6-8-10-13-16-18(25)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h7,9,12,15,17,19-22,24,27-29H,2-6,8,10-11,13-14,16H2,1H3,(H,25,26)(H,30,31)/b9-7-,15-12+/t17-,19-,20-,21+,22-,24?/m0/s1", "smiles": "CCCCC[C@@H](/C=C/C=CCCCCCCCC(=O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3215362, "pref_name": "TETRAKIS[[2,2,2-NITRILOTRIS[ETHANOLATO]](1-)-N,O]ZIRCONIUM", "inchikey": "ZHYKLLIOAFYKQR-UHFFFAOYSA-N", "inchi": "InChI=1S/4C6H14NO3.Zr/c4*8-4-1-7(2-5-9)3-6-10;/h4*8-9H,1-6H2;/q4*-1;+4", "smiles": "[Zr](|OCCN(CCO)CCO)(|OCCN(CCO)CCO)(|OCCN(CCO)CCO)|OCCN(CCO)CCO;OCCN(CCO)CCO[Zr](OCCN(CCO)CCO)(OCCN(CCO)CCO)OCCN(CCO)CCO"}, {"compound_id": 3245731, "pref_name": "2,2,2-TRIFLUORO-N-(TRIFLUOROACETYL)ACETAMIDE", "inchikey": "GMQVFHZSXKJCIV-UHFFFAOYSA-N", "inchi": 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"InChI=1/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1", "smiles": "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[O-][N+](=O)[O-]"}, {"compound_id": 3224365, "pref_name": "3-CYCLOHEXENE-1-CARBOXALDEHYDE, 1-METHYL-3-(4-METHYL-3-PENTEN-1-YL)-", "inchikey": "MBVBLQFHVRGNLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-12(2)6-4-7-13-8-5-9-14(3,10-13)11-15/h6,8,11H,4-5,7,9-10H2,1-3H3", "smiles": "CC(C)=CCCC1=CCCC(C)(C1)C=O"}, {"compound_id": 3211334, "pref_name": "CYCLODODECATRIENE", "inchikey": "XRLIZCVYAYNXIF-VXVLPCOQSA-N", "inchi": "InChI=1/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-6H,7-12H2", "smiles": "C1=CC=CCCCCCCC=C1"}, {"compound_id": 3233723, "pref_name": "10-PHENYLDECANOIC ACID", "inchikey": "IISIYJPTBDSIFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c17-16(18)14-10-5-3-1-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,1-5,7,10-11,14H2,(H,17,18)", "smiles": "OC(=O)CCCCCCCCCc1ccccc1"}, {"compound_id": 3452048, "pref_name": "4,6-DIACETYL-1,3-DI(3-NITROPHENYLCARBONYLOXY)BENZENE", "inchikey": "DTUIMDOLXCOQIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2O10/c1-13(27)19-11-20(14(2)28)22(36-24(30)16-6-4-8-18(10-16)26(33)34)12-21(19)35-23(29)15-5-3-7-17(9-15)25(31)32/h3-12H,1-2H3", "smiles": "CC(=O)c1cc(C(=O)C)c(OC(=O)c2cccc(c2)[N+](=O)[O-])cc1OC(=O)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3426569, "pref_name": "(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(2-CARBOXYMETHOXY-ACETOXY)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYL-ICOSAHYDRO-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID ", "inchikey": "IUBJBMKYIYQPPZ-PBWYTAEDSA-N", "inchi": "InChI=1S/C34H54O7/c1-20(2)21-10-15-34(29(38)39)17-16-32(6)22(28(21)34)8-9-24-31(5)13-12-25(41-27(37)19-40-18-26(35)36)30(3,4)23(31)11-14-33(24,32)7/h20-25,28H,8-19H2,1-7H3,(H,35,36)(H,38,39)/t21-,22+,23-,24+,25-,28+,31-,32+,33+,34-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)COCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O"}, {"compound_id": 3238664, "pref_name": "1-PROPENE, 3-(METHYLTHIO)-", "inchikey": "NVLPQIPTCCLBEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3", "smiles": "CSCC=C"}, {"compound_id": 3196243, "pref_name": "DIETHYL [2-(DIETHOXYMETHYLSILYL)ETHYL]PHOSPHONATE", "inchikey": "UTDZETSWQLQWER-UHFFFAOYSA-N", "inchi": "InChI=1/C11H27O5PSi/c1-6-13-17(12,14-7-2)10-11-18(5,15-8-3)16-9-4/h6-11H2,1-5H3", "smiles": "O=P(OCC)(OCC)CC[Si](OCC)(OCC)C"}, {"compound_id": 3219119, "pref_name": "P-PHENOXYSTYRENE", "inchikey": "UULPGUKSBAXNJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O/c1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13/h2-11H,1H2", "smiles": "C=Cc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3219427, "pref_name": "3-AMINO-4-ETHOXYACETANILIDE", "inchikey": "XTXFAVHDQCHWCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)", "smiles": "CCOc1c(N)cc(NC(=O)C)cc1"}, {"compound_id": 3204715, "pref_name": "LUMIRACOXIB METABOLITE 1", "inchikey": "PREBINJQDJNORC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClFNO3/c16-11-2-1-3-12(17)15(11)18-13-5-4-9(8-19)6-10(13)7-14(20)21/h1-6,18-19H,7-8H2,(H,20,21)", "smiles": "c1cc(c(c(c1)F)Nc1ccc(cc1CC(=O)O)CO)Cl"}, {"compound_id": 3244103, "pref_name": "PYRAZINE, 2,5-DIMETHYL-3-PROPYL-", "inchikey": "ARRSOXMGLBJPNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-4-5-9-8(3)10-6-7(2)11-9/h6H,4-5H2,1-3H3", "smiles": "CCCc1c(C)ncc(C)n1"}, {"compound_id": 3440197, "pref_name": "METHYL N-(1-(4-BROMOPHENYL)-3-(2-CHLOROBENZOYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "AUIVARHAUJQZHH-FSJBWODESA-N", "inchi": "InChI=1S/C19H18BrClN4O4S2/c1-12(30-3)23-29-19(28)24(2)31-25(14-10-8-13(20)9-11-14)18(27)22-17(26)15-6-4-5-7-16(15)21/h4-11H,1-3H3,(H,22,26,27)/b23-12+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1ccccc1Cl)c2ccc(Br)cc2)\\C"}, {"compound_id": 3217757, "pref_name": "PREDNISOLONE 21-TRIMETHYLACETATE", "inchikey": "PHEOVVDXTQVHAZ-XDANTLIUSA-N", "inchi": "InChI=1S/C26H36O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h8,10,12,17-19,21,28,31H,6-7,9,11,13-14H2,1-5H3/t17-,18+,19-,21+,24-,25-,26-/m0/s1", "smiles": "CC(C)(C)C(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C"}, {"compound_id": 3428930, "pref_name": "1-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-3-PHENYL-UREA ", "inchikey": "GMFAMMOCJRXYDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H31N7O2/c1-2-3-11-26-19-18-24(20-32-31(40)33-25-9-5-4-6-10-25)30(39)38(26)21-22-14-16-23(17-15-22)27-12-7-8-13-28(27)29-34-36-37-35-29/h4-10,12-19H,2-3,11,20-21H2,1H3,(H2,32,33,40)(H,34,35,36,37)", "smiles": "CCCCC1=CC=C(CNC(=O)Nc2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3258616, "pref_name": "3-METHYLQUERCETIN", "inchikey": "IZQSVPBOUDKVDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3", "smiles": "COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O"}, {"compound_id": 3234863, "pref_name": "BENTONITE, SODIAN", "inchikey": "ONCZQWJXONKSMM-UHFFFAOYSA-N", "inchi": "InChI=1S/2Al.2Na.H2O.12O.4Si/h;;;;1H2;;;;;;;;;;;;;;;;/q2*+3;2*+1;;12*-2;4*+4", "smiles": "O.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Na+].[Na+].[Al+3].[Al+3].[Si+4].[Si+4].[Si+4].[Si+4]"}, {"compound_id": 3454508, "pref_name": "(Z)-ASCARIDOLE", "inchikey": "MGYMHQJELJYRQS-VHSXEESVSA-N", "inchi": "InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m0/s1", "smiles": "CC(C)[C@@]12CC[C@@](C)(OO1)C=C2"}, {"compound_id": 3432286, "pref_name": "1-BUTYL-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "BPFMGSARUNSBFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3/c1-2-3-8-14-10-7-5-4-6-9(10)13-11(14)12/h4-7H,2-3,8H2,1H3,(H2,12,13)", "smiles": "CCCCn1c(N)nc2ccccc12"}, {"compound_id": 3240274, "pref_name": "TETRACOSANE-1,2-DIOL", "inchikey": "PTSXVUICYWATQI-UHFFFAOYSA-N", "inchi": "InChI=1/C24H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)23-25/h24-26H,2-23H2,1H3", "smiles": "OCC(O)CCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3211347, "pref_name": "KETONES, C14.", "inchikey": "OWIOJZLDFONFSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O/c1-3-5-6-7-8-9-10-11-13-14(15)12-4-2/h3-13H2,1-2H3", "smiles": "CCCCCCCCCCC(=O)CCC"}, {"compound_id": 3435813, "pref_name": "4-[3-(2,4-DIMETHOXY-PHENYL)-4,5-DIHYDRO-ISOXAZOL-5-YLMETHYL]-2-METHOXY-PHENOL", "inchikey": "DVWCWMDDPIMGDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO5/c1-22-13-5-6-15(18(11-13)23-2)16-10-14(25-20-16)8-12-4-7-17(21)19(9-12)24-3/h4-7,9,11,14,21H,8,10H2,1-3H3", "smiles": "COc1ccc(C2=NOC(Cc3ccc(O)c(OC)c3)C2)c(OC)c1"}, {"compound_id": 3244984, "pref_name": "4,4-DIMETHOXYBUTAN-1-OL", "inchikey": "DDPMQWOBGOWNKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3/c1-8-6(9-2)4-3-5-7/h6-7H,3-5H2,1-2H3", "smiles": "COC(CCCO)OC"}, {"compound_id": 3430756, "pref_name": "5,6-DIMETHOXY-2-{3-[(PIPERIDIN-1-YL)METHYL]-BENZYLIDENE}-2,3-DIHYDROINDEN-1-ONE ", "inchikey": "DDWFGGYILGYLLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-7-6-8-18(11-17)16-25-9-4-3-5-10-25/h6-8,11,14-15,20H,3-5,9-10,12-13,16H2,1-2H3", "smiles": "COc1cc2CC(Cc3cccc(CN4CCCCC4)c3)C(=O)c2cc1OC"}, {"compound_id": 3251301, "pref_name": "6-NITROVERATRYL ALCOHOL", "inchikey": "WBSCOJBVYHQOFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-4,11H,5H2,1-2H3", "smiles": "COc1c(OC)cc(c(CO)c1)[N+](=O)[O-]"}, {"compound_id": 3231314, "pref_name": "N-OCTYL-N-PHENYLANILINE", "inchikey": "RQVGZVZFVNMBGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N/c1-2-3-4-5-6-13-18-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3", "smiles": "CCCCCCCCN(c1ccccc1)c1ccccc1"}, {"compound_id": 3258873, "pref_name": "N-[1-[(PHENYLMETHOXY)CARBONYL]-L-PROLYL]-L-METHIONINE", "inchikey": "QHSSZNCPOQRYPJ-GJZGRUSLSA-N", "inchi": "InChI=1/C18H24N2O5S/c1-26-11-9-14(17(22)23)19-16(21)15-8-5-10-20(15)18(24)25-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,19,21)(H,22,23)", "smiles": "O=C(OCC=1C=CC=CC1)N2CCCC2C(=O)NC(C(=O)O)CCSC"}, {"compound_id": 3434499, "pref_name": "(3AS,7S,10S)-1,1,7-TRIMETHYL-OCTAHYDRO-3A,7-METHANO-CYCLOPENTACYCLOOCTENE-3,6-DIONE", "inchikey": "FGHWBFRAAVLHJZ-LKTVYLICSA-N", "inchi": "InChI=1S/C15H22O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10H,4-9H2,1-3H3/t10-,14-,15-/m0/s1", "smiles": "CC1(C)CC(=O)[C@]23CCC(=O)[C@@](C)(CC[C@@H]12)C3"}, {"compound_id": 3212772, "pref_name": "5,6-DICHLORO-1-ETHYL-2-[2-(PHENYLAMINO)VINYL]-3-(3-SULPHONATOBUTYL)-1H-BENZIMIDAZOLIUM", "inchikey": "CBBATTVCHCOSJZ-PKNBQFBNSA-N", "inchi": "InChI=1/C21H25Cl2N3O3S/c1-3-25-19-13-17(22)18(23)14-20(19)26(12-10-15(2)30(27,28)29)21(25)9-11-24-16-7-5-4-6-8-16/h4-9,11,13-15,21,24H,3,10,12H2,1-2H3,(H,27,28,29)", "smiles": "O=S(=O)([O-])C(C)CCN1C2=CC(Cl)=C(Cl)C=C2[NH+](CC)C1C=CNC=3C=CC=CC3"}, {"compound_id": 3431195, "pref_name": "4-HYDROXY-3'-METHOXYBIBENZYL ", "inchikey": "QHWSNPUNTSCHIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O2/c1-17-15-4-2-3-13(11-15)6-5-12-7-9-14(16)10-8-12/h2-4,7-11,16H,5-6H2,1H3", "smiles": "COc1cccc(CCc2ccc(O)cc2)c1"}, {"compound_id": 3445993, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID(4-CHLORO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "XZBVMVSGPRRART-CIAFOILYSA-N", "inchi": "InChI=1S/C19H15ClN2O2/c20-16-10-8-14(9-11-16)12-21-22-19(23)13-24-18-7-3-5-15-4-1-2-6-17(15)18/h1-12H,13H2,(H,22,23)/b21-12+", "smiles": "Clc1ccc(\\C=N\\NC(=O)COc2cccc3ccccc23)cc1"}, {"compound_id": 3444101, "pref_name": "(E)-3-(2-FLUOROPHENYL)-2-PHENYL-PROP-2-ENOIC ACID", "inchikey": "LZTVJPUEQCFIGV-JLHYYAGUSA-N", "inchi": "InChI=1S/C15H11FO2/c16-14-9-5-4-8-12(14)10-13(15(17)18)11-6-2-1-3-7-11/h1-10H,(H,17,18)/b13-10+", "smiles": "OC(=O)\\C(=C\\c1ccccc1F)\\c2ccccc2"}, {"compound_id": 3435995, "pref_name": "3,3-DIETHYL-4,5-DIHYDRO-5-(4-[4-HYDROXYPHENYL]PIPERAZINYLMETHYL)-2(3H)-FURANONE", "inchikey": "QZEUGCAGTXMMLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28N2O3/c1-3-19(4-2)13-17(24-18(19)23)14-20-9-11-21(12-10-20)15-5-7-16(22)8-6-15/h5-8,17,22H,3-4,9-14H2,1-2H3", "smiles": "CCC1(CC)CC(CN2CCN(CC2)c3ccc(O)cc3)OC1=O"}, {"compound_id": 3243780, "pref_name": "BIS(4-CHLOROPHENYL)METHANE", "inchikey": "LQGSWLJZAKVBJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2", "smiles": "Clc1ccc(Cc2ccc(Cl)cc2)cc1"}, {"compound_id": 3453190, "pref_name": "BROMOOCTYL-3BETA-HYDROXY-URS-12-EN-28-OATE", "inchikey": "XBRALGDLLIHKJP-WLXNERRASA-N", "inchi": "InChI=1S/C38H63BrO3/c1-26-16-21-38(33(41)42-25-13-11-9-8-10-12-24-39)23-22-36(6)28(32(38)27(26)2)14-15-30-35(5)19-18-31(40)34(3,4)29(35)17-20-37(30,36)7/h14,26-27,29-32,40H,8-13,15-25H2,1-7H3/t26-,27+,29+,30-,31+,32+,35+,36-,37-,38+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCCCCCCCCBr"}, {"compound_id": 3449964, "pref_name": "3-(4''-METHOXYPHENYL)-5-P-TOLYLISOXAZOLE", "inchikey": "BPNAVSDVXKAEHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO2/c1-12-3-5-14(6-4-12)17-11-16(18-20-17)13-7-9-15(19-2)10-8-13/h3-11H,1-2H3", "smiles": "COc1ccc(cc1)c2cc(on2)c3ccc(C)cc3"}, {"compound_id": 3209516, "pref_name": "BENZOIC ACID, 2-[4-(DIETHYLAMINO)-2-METHYLBENZOYL]-", "inchikey": "IZHHSJHVOYVIRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO3/c1-4-20(5-2)14-10-11-15(13(3)12-14)18(21)16-8-6-7-9-17(16)19(22)23/h6-12H,4-5H2,1-3H3,(H,22,23)", "smiles": "CCN(CC)c1cc(C)c(cc1)C(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3448897, "pref_name": "(3R,3AS,9BS)-3-(HYDROXYMETHYL)-6,9-DIMETHYLENEDECAHYDROAZULENO[4,5-B]FURAN-2(9BH)-ONE", "inchikey": "JACOXIUOTHSYLC-WHWAKUBCSA-N", "inchi": "InChI=1S/C15H20O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h10-14,16H,1-7H2/t10?,11-,12-,13?,14-/m0/s1", "smiles": "OC[C@H]1[C@@H]2CCC(=C)C3CCC(=C)C3[C@H]2OC1=O"}, {"compound_id": 3428744, "pref_name": "ETHYL 1-(3-(2,6-DIMETHYL-5-(METHYLCARBAMOYL)-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXAMIDO)PROPYL)-4-PHENYLPIPERIDINE-4-CARBOXYLATE ", "inchikey": "GKHZZRFAPCFEBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H41N5O6/c1-5-44-32(41)33(25-10-7-6-8-11-25)16-20-37(21-17-33)19-9-18-35-31(40)28-23(3)36-22(2)27(30(39)34-4)29(28)24-12-14-26(15-13-24)38(42)43/h6-8,10-15,29,36H,5,9,16-21H2,1-4H3,(H,34,39)(H,35,40)", "smiles": "CCOC(=O)C1(CCN(CCCNC(=O)C2=C(C)NC(=C(C2c3ccc(cc3)[N+](=O)[O-])C(=O)NC)C)CC1)c4ccccc4"}, {"compound_id": 3437537, "pref_name": "PROPYL 3-(4-BROMOPHENYL)-2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)ACRYLATE", "inchikey": "VVGCPBNHQIEDIG-LFVJCYFKSA-N", "inchi": "InChI=1S/C28H24BrNO5S/c1-2-15-34-27(32)24(16-18-3-9-21(29)10-4-18)20-7-13-23(14-8-20)35-22-11-5-19(6-12-22)17-25-26(31)30-28(33)36-25/h3-14,16,25H,2,15,17H2,1H3,(H,30,31,33)/b24-16+", "smiles": "CCCOC(=O)\\C(=C\\c1ccc(Br)cc1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3123067, "pref_name": "ASP-8477", "inchikey": "PLCMZPFTMOAGOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3/c22-17(20-15-5-2-1-3-6-15)14-8-11-21(12-9-14)18(23)24-16-7-4-10-19-13-16/h1-7,10,13-14H,8-9,11-12H2,(H,20,22)", "smiles": "O=C(Nc1ccccc1)C1CCN(C(=O)Oc2cccnc2)CC1"}, {"compound_id": 2124517, "pref_name": "LORAZEPAM", "inchikey": "DIWRORZWFLOCLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)", "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O"}, {"compound_id": 3449072, "pref_name": "5-BUTYL-2-(4-CHLORO-2-NITROBENZOYL)CYCLOHEXANE-1,3-DIONE", "inchikey": "APDDTIGUKSINCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO5/c1-2-3-4-10-7-14(20)16(15(21)8-10)17(22)12-6-5-11(18)9-13(12)19(23)24/h5-6,9-10,16H,2-4,7-8H2,1H3", "smiles": "CCCCC1CC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C1"}, {"compound_id": 3446130, "pref_name": "(E)-1-(4-MORPHOLINOPHENYL)-3-PHENYL-PROP-2-EN-1-ONE", "inchikey": "LDOJSLUMVHEGBG-IZZDOVSWSA-N", "inchi": "InChI=1S/C19H19NO2/c21-19(11-6-16-4-2-1-3-5-16)17-7-9-18(10-8-17)20-12-14-22-15-13-20/h1-11H,12-15H2/b11-6+", "smiles": "O=C(\\C=C\\c1ccccc1)c2ccc(cc2)N3CCOCC3"}, {"compound_id": 3228063, "pref_name": "CLOFENETAMINE", "inchikey": "IKFQEQVEOQNTRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26ClNO/c1-4-22(5-2)15-16-23-20(3,17-9-7-6-8-10-17)18-11-13-19(21)14-12-18/h6-14H,4-5,15-16H2,1-3H3", "smiles": "CCN(CC)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1"}, {"compound_id": 3208571, "pref_name": "ETHYL 2-((BENZYL)AMINO)CYCLOHEXENE-1-CARBOXYLATE", "inchikey": "SZJAFTIFKQOVPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO2/c1-2-19-16(18)14-10-6-7-11-15(14)17-12-13-8-4-3-5-9-13/h3-5,8-9,17H,2,6-7,10-12H2,1H3", "smiles": "CCOC(=O)C1=C(CCCC1)NCc1ccccc1"}, {"compound_id": 3249181, "pref_name": "4-[2-PIPERIDINOETHOXY]BENZOIC ACID HYDROCHLORIDE", "inchikey": "CMVTYSMYHSVDIU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO3.ClH/c16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15;/h4-7H,1-3,8-11H2,(H,16,17);1H", "smiles": "Cl.O=C(O)C1=CC=C(OCCN2CCCCC2)C=C1"}, {"compound_id": 2321930, "pref_name": "SSR180711", "inchikey": "RXLOZRCLQMJJLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2", "smiles": "O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2"}, {"compound_id": 2128014, "pref_name": "RELAMORELIN", "inchikey": "KUBPNVYPKPWGRJ-LIVOIKKVSA-N", "inchi": "InChI=1S/C43H50N8O5S/c44-42(56)43(16-20-46-21-17-43)51-41(55)34(22-27-8-2-1-3-9-27)49-39(53)35(23-29-25-47-33-12-6-4-10-31(29)33)50-40(54)36(48-38(52)28-14-18-45-19-15-28)24-30-26-57-37-13-7-5-11-32(30)37/h1-13,25-26,28,34-36,45-47H,14-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t34-,35+,36+/m0/s1", "smiles": "NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C2CCNCC2)CCNCC1"}, {"compound_id": 3439085, "pref_name": "N-(3-AMINOBENZYL)PHTHALIMIDE", "inchikey": "FOBVDBSEYFIUCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c16-11-5-3-4-10(8-11)9-17-14(18)12-6-1-2-7-13(12)15(17)19/h1-8H,9,16H2", "smiles": "Nc1cccc(CN2C(=O)c3ccccc3C2=O)c1"}, {"compound_id": 2123035, "pref_name": "APREPITANT", "inchikey": "ATALOFNDEOCMKK-OITMNORJSA-N", "inchi": "InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1", "smiles": "C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1"}, {"compound_id": 3431483, "pref_name": "7-PHENYL-8-[3-(N4-3'-CHLOROPHENYL)-PIPERAZIN-N1-YL-PROPYL]-1,3-DIMETHYL-(1H,8H)-IMIDAZO[2,1-F]PURINE-2,4-DIONE ", "inchikey": "FKLPWLGTPVBKDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30ClN7O2/c1-31-25-24(26(37)32(2)28(31)38)36-19-23(20-8-4-3-5-9-20)35(27(36)30-25)13-7-12-33-14-16-34(17-15-33)22-11-6-10-21(29)18-22/h3-6,8-11,18-19H,7,12-17H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3n(CCCN4CCN(CC4)c5cccc(Cl)c5)c(cn3c2C1=O)c6ccccc6"}, {"compound_id": 3213269, "pref_name": "(Z)-7-DECENAL", "inchikey": "UZFFFFWQKMPLAC-ARJAWSKDSA-N", "inchi": "InChI=1/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,10H,2,5-9H2,1H3", "smiles": "O=CCCCCCC=CCC"}, {"compound_id": 3435564, "pref_name": "2-(4-ETHOXYPHENYL)-5-(5-(2-NITROPHENYL)FURAN-2-YL)-1,3,4-OXADIAZOLE", "inchikey": "FASZNIJMEQMWQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O5/c1-2-26-14-9-7-13(8-10-14)19-21-22-20(28-19)18-12-11-17(27-18)15-5-3-4-6-16(15)23(24)25/h3-12H,2H2,1H3", "smiles": "CCOc1ccc(cc1)c2oc(nn2)c3oc(cc3)c4ccccc4[N+](=O)[O-]"}, {"compound_id": 3245242, "pref_name": "2-ISOVALERYL-1,3-INDANEDIONE", "inchikey": "PVWMAOPFDINGAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3", "smiles": "CC(C)CC(=O)C1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3454087, "pref_name": "N,N-DIMETHYL-N'-TOSYLBENZIMIDAMIDE", "inchikey": "CBLGWYBUFRYCPZ-MSUUIHNZSA-N", "inchi": "InChI=1S/C16H18N2O2S/c1-13-9-11-15(12-10-13)21(19,20)17-16(18(2)3)14-7-5-4-6-8-14/h4-12H,1-3H3/b17-16-", "smiles": "CN(C)\\C(=N/S(=O)(=O)c1ccc(C)cc1)\\c2ccccc2"}, {"compound_id": 3216383, "pref_name": "3-A,6-A-DIHYDROXY-5-\u00df-PREGNAN-20-ONE", "inchikey": "HHUZGDMRRLQZIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h13-19,23-24H,4-11H2,1-3H3", "smiles": "O=C(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3257393, "pref_name": "TETRAHYDRO-1,3-BIS(3-HYDROXY-2,2-DIMETHYLPROPYL)-1H-PYRIMIDIN-2-ONE", "inchikey": "DIDLCHLFJFQPII-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28N2O3/c1-13(2,10-17)8-15-6-5-7-16(12(15)19)9-14(3,4)11-18/h17-18H,5-11H2,1-4H3", "smiles": "O=C1N(CCCN1CC(C)(C)CO)CC(C)(C)CO"}, {"compound_id": 3438610, "pref_name": "1-(4'-BROMOPHENYL)-3-(4''-DIMETHYLAMINOPHENYL)-2-PROPEN-1-ONE", "inchikey": "SPZVDSYBFZXQNI-LFYBBSHMSA-N", "inchi": "InChI=1S/C17H16BrNO/c1-19(2)16-10-3-13(4-11-16)5-12-17(20)14-6-8-15(18)9-7-14/h3-12H,1-2H3/b12-5+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2ccc(Br)cc2)cc1"}, {"compound_id": 3199994, "pref_name": "1-NAPHTHALENAMINE, N,N-DIMETHYL-", "inchikey": "AJUXDFHPVZQOGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c1-13(2)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3", "smiles": "CN(C)c1c2ccccc2ccc1"}, {"compound_id": 3448621, "pref_name": "RAC-4-CHLORO-N-((2-(6-CHLOROPYRIDIN-2-YL)OXIRAN-2-YL)METHYL)-N,3-DIMETHYLBENZENESULFONAMIDE", "inchikey": "LJDNDBWDAGFFER-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16Cl2N2O3S/c1-11-8-12(6-7-13(11)17)24(21,22)20(2)9-16(10-23-16)14-4-3-5-15(18)19-14/h3-8H,9-10H2,1-2H3", "smiles": "CN(CC1(CO1)c2cccc(Cl)n2)S(=O)(=O)c3ccc(Cl)c(C)c3"}, {"compound_id": 3430159, "pref_name": "N-(4-ETHYLPHENYL)-2-(2-(4-FLUORO-3-NITROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "GADPCQDWFBBPGR-ATJXCDBQSA-N", "inchi": "InChI=1S/C20H19FN4O3S/c1-3-13-4-6-14(7-5-13)22-19(26)11-16-12-29-20(24(16)2)23-15-8-9-17(21)18(10-15)25(27)28/h4-10,12H,3,11H2,1-2H3,(H,22,26)/b23-20-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(F)c(c3)[N+](=O)[O-])\\N2C)cc1"}, {"compound_id": 3238055, "pref_name": "3-PENTYLPYRIDINE", "inchikey": "WPFPTAWUHHGUDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-2-3-4-6-10-7-5-8-11-9-10/h5,7-9H,2-4,6H2,1H3", "smiles": "CCCCCC1=CN=CC=C1;CCCCCc1cccnc1"}, {"compound_id": 3202503, "pref_name": "2-AMINO-2,4-DIMETHYLPENTANENITRILE", "inchikey": "PRTTZMKZMXANFG-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H14N2/c1-6(2)4-7(3,9)5-8/h6H,4,9H2,1-3H3/t7-/m1/s1", "smiles": "CC(C)CC(C)(N)C#N"}, {"compound_id": 3253403, "pref_name": "2-NITRO-P-ANISAMIDE", "inchikey": "QBDIKLOJLSJNTM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8N2O4/c1-14-5-2-3-6(8(9)11)7(4-5)10(12)13/h2-4H,1H3,(H2,9,11)", "smiles": "O=C(N)C1=CC=C(OC)C=C1[N+](=O)[O-]"}, {"compound_id": 3204685, "pref_name": "1-CARBOXYETHYL STEARATE", "inchikey": "QMGGUIASDZZMHS-UHFFFAOYSA-N", "inchi": "InChI=1/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h19H,3-18H2,1-2H3,(H,23,24)", "smiles": "O=C(OC(C(=O)O)C)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3208401, "pref_name": "DISODIUM 7,7'-IMINOBIS[3-[(2,4-DIMETHYLPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE]", "inchikey": "RCTVEBBEUVRZRT-UHFFFAOYSA-L", "inchi": "InChI=1/C36H31N5O8S2.2Na/c1-19-5-11-29(21(3)13-19)38-40-33-31(50(44,45)46)17-23-15-25(7-9-27(23)35(33)42)37-26-8-10-28-24(16-26)18-32(51(47,48)49)34(36(28)43)41-39-30-12-6-20(2)14-22(30)4;;/h5-18,37,42-43H,1-4H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=C(C=CC2=C(O)C1N=NC3=CC=C(C=C3C)C)NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=C(C=C6C)C)C5O)S(=O)(=O)[O-]"}, {"compound_id": 3205165, "pref_name": "4-AMINONICOTINIC ACID", "inchikey": "IASBMUIXBJNMDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H2,7,8)(H,9,10)", "smiles": "C1=CN=CC(=C1N)C(=O)O"}, {"compound_id": 3247518, "pref_name": "M-IODOANILINE", "inchikey": "FFCSRWGYGMRBGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2", "smiles": "Nc1cc(I)ccc1"}, {"compound_id": 3208411, "pref_name": "DIPHENYLSILANEDIOL", "inchikey": "OLLFKUHHDPMQFR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O2Si/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H", "smiles": "O[Si](O)(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3203963, "pref_name": "SODIUM 2,6-DIAMINOTOLUENE-3-SULPHONATE", "inchikey": "BBGQOMSAZOPRBP-UHFFFAOYSA-M", "inchi": "InChI=1/C7H10N2O3S.Na/c1-4-5(8)2-3-6(7(4)9)13(10,11)12;/h2-3H,8-9H2,1H3,(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N)C(=C1N)C"}, {"compound_id": 3242594, "pref_name": "2-(P-CHLOROPHENYLTHIO)ETHANOL", "inchikey": "HHIWVLZQIJUIPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClOS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2", "smiles": "OCCSc1ccc(Cl)cc1"}, {"compound_id": 3260585, "pref_name": "MONOBENZYL PHTHALATE", "inchikey": "XIKIUQUXDNHBFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)", "smiles": "OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1"}, {"compound_id": 3196711, "pref_name": "NORCHLORCYCLIZINE", "inchikey": "UZKBSZSTDQSMDR-UHFFFAOYSA-N", "inchi": 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"InChI=1/C8H14O7S.Na/c1-3-14-7(9)5-6(16(11,12)13)8(10)15-4-2;/h6H,3-5H2,1-2H3,(H,11,12,13);/q;+1/p-1", "smiles": "[Na+].O=C(OCC)CC(C(=O)OCC)S(=O)(=O)[O-]"}, {"compound_id": 3438892, "pref_name": "2-(2-(4-METHOXYPHENYL)-2,3-DIHYDROBENZO[B][1,4]THIAZEPIN-4-YL)PHENOL", "inchikey": "NURKBLZKRNZLHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO2S/c1-25-16-12-10-15(11-13-16)22-14-19(17-6-2-4-8-20(17)24)23-18-7-3-5-9-21(18)26-22/h2-13,22,24H,14H2,1H3", "smiles": "COc1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4O"}, {"compound_id": 3251571, "pref_name": "NONADECAN-10-AMINE", "inchikey": "DEKCSXCNXGALFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41N/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h19H,3-18,20H2,1-2H3", "smiles": "CCCCCCCCCC(N)CCCCCCCCC"}, {"compound_id": 3246576, "pref_name": "ETHYNE", "inchikey": "HSFWRNGVRCDJHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2/c1-2/h1-2H", "smiles": "C#C"}, {"compound_id": 3459341, "pref_name": "9-FLUORO-6-((1-PHENYL-1H-1,2,3-TRIAZOL-4-YL)METHYL)-6HINDOLO[2,3-B]QUINOXALINE", "inchikey": "XDKDKWCIMKPUSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15FN6/c24-15-10-11-21-18(12-15)22-23(26-20-9-5-4-8-19(20)25-22)29(21)13-16-14-30(28-27-16)17-6-2-1-3-7-17/h1-12,14H,13H2", "smiles": "Fc1ccc2c(c1)c3nc4ccccc4nc3n2Cc5cn(nn5)c6ccccc6"}, {"compound_id": 3206828, "pref_name": "ETHYL 3-OXO-4-(2-(TRITYLAMINO)ETHOXY)BUTANOATE", "inchikey": "QPDGJJOCZFBVLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29NO4/c1-2-32-26(30)20-25(29)21-31-19-18-28-27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,28H,2,18-21H2,1H3", "smiles": "CCOC(=O)CC(=O)COCCNC(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3226856, "pref_name": "ECGONINE METHYL ESTER", "inchikey": "QIQNNBXHAYSQRY-ABIFROTESA-N", "inchi": "InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6?,7?,8-,9+/m0/s1", "smiles": "COC(=O)[C@@H]1C2CCC(C[C@@H]1O)N2C"}, {"compound_id": 3427239, "pref_name": "[1-PHOSPHONO-2-(PYRIDIN-2-YLAMINO)-ETHYL]-PHOSPHONIC ACID ", "inchikey": "BHVCADPDEFLLGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O6P2/c10-16(11,12)7(17(13,14)15)5-9-6-3-1-2-4-8-6/h1-4,7H,5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)", "smiles": "OP(=O)(O)C(CNc1ccccn1)P(=O)(O)O"}, {"compound_id": 3233499, "pref_name": "BIS(16-METHYLHEPTADECYL) [R(R*,R*)]-TARTRATE", "inchikey": "ICNJXCXEKIMXOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H78O6/c1-35(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-45-39(43)37(41)38(42)40(44)46-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36(3)4/h35-38,41-42H,5-34H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)OCCCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3218025, "pref_name": "9-BROMOANTHRACENE", "inchikey": "ZIRVQSRSPDUEOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Br/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H", "smiles": "Brc1c2ccccc2cc2ccccc12"}, {"compound_id": 3194312, "pref_name": "4-ETHYLBENZYL ALCOHOL", "inchikey": "YSLBFFIVJGJBSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-2-8-3-5-9(7-10)6-4-8/h3-6,10H,2,7H2,1H3", "smiles": "CCc1ccc(CO)cc1"}, {"compound_id": 3262482, "pref_name": "CIS-11-OXABICYCLO[8.1.0]UNDECANE", "inchikey": "AFCZSFUPWLSMSZ-AOOOYVTPSA-N", "inchi": "InChI=1/C10H18O/c1-2-4-6-8-10-9(11-10)7-5-3-1/h9-10H,1-8H2", "smiles": "O1C2CCCCCCCCC12"}, {"compound_id": 3427726, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(3-PHENYLPROPYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "CSQXFYGNSGJKRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N7O/c1-2-3-15-27-32-36(20-9-12-22-10-5-4-6-11-22)29(37)35(27)21-23-16-18-24(19-17-23)25-13-7-8-14-26(25)28-30-33-34-31-28/h4-8,10-11,13-14,16-19H,2-3,9,12,15,20-21H2,1H3,(H,30,31,33,34)", "smiles": "CCCCC1=NN(CCCc2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3231173, "pref_name": "BIALAMICOL", "inchikey": "DQNIWUUHJSXGHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H40N2O2/c1-7-13-21-15-23(17-25(27(21)31)19-29(9-3)10-4)24-16-22(14-8-2)28(32)26(18-24)20-30(11-5)12-6/h7-8,15-18,31-32H,1-2,9-14,19-20H2,3-6H3", "smiles": "CCN(CC)Cc1cc(cc(CC=C)c1O)-c1cc(CC=C)c(O)c(CN(CC)CC)c1"}, {"compound_id": 3216292, "pref_name": "MECARBINATE", "inchikey": "YTBNTDMBGXAOCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3", "smiles": "CCOC(=O)c1c(C)n(C)c2ccc(O)cc12"}, {"compound_id": 3193049, "pref_name": "DICHLORO(DICHLOROMETHYL)BENZENE", "inchikey": "DGILBEZUEYPVNX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4Cl4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,7H", "smiles": "ClC1=CC=CC(=C1Cl)C(Cl)Cl"}, {"compound_id": 3431370, "pref_name": "(2E,6E)-BIS(2,5-DIMETHOXYBENZYLIDENE)CYCLOHEXANONE ", "inchikey": "JCWLEVUCPKGMBT-UNZYHPAISA-N", "inchi": "InChI=1S/C24H26O5/c1-26-20-8-10-22(28-3)18(14-20)12-16-6-5-7-17(24(16)25)13-19-15-21(27-2)9-11-23(19)29-4/h8-15H,5-7H2,1-4H3/b16-12+,17-13+", "smiles": "COc1ccc(OC)c(\\C=C\\2/CCC\\C(=C/c3cc(OC)ccc3OC)\\C2=O)c1"}, {"compound_id": 3251309, "pref_name": "6-HYDROXY-GLICLAZIDE", "inchikey": "VUUZEWXIRFGRFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O4S/c1-10-2-5-12(6-3-10)23(21,22)17-15(20)16-18-8-11-4-7-14(19)13(11)9-18/h2-3,5-6,11,13-14,19H,4,7-9H2,1H3,(H2,16,17,20)", "smiles": "Cc1ccc(cc1)S(=O)(=O)NC(=NN1CC2CCC(C2C1)O)O"}, {"compound_id": 3201427, "pref_name": "HYDROXYTRYPTOPHOL", "inchikey": "KQROHCSYOGBQGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2", "smiles": "OCCc1c[nH]c2c1cc(O)cc2"}, {"compound_id": 3203855, "pref_name": "4-NITROBENZYL [2S-(2A,5A,6\u00df)]-3,3-DIMETHYL-7-OXO-6-(PHENOXYACETAMIDO)-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE 4-OXIDE", "inchikey": "WNMFNGGUHIIQJE-UHFFFAOYSA-N", "inchi": "InChI=1/C23H23N3O8S/c1-23(2)19(22(29)34-12-14-8-10-15(11-9-14)26(30)31)25-20(28)18(21(25)35(23)32)24-17(27)13-33-16-6-4-3-5-7-16/h3-11,18-19,21H,12-13H2,1-2H3,(H,24,27)", "smiles": "O=C(OCC1=CC=C(C=C1)N(=O)=O)C2N3C(=O)C(NC(=O)COC=4C=CC=CC4)C3S(=O)C2(C)C"}, {"compound_id": 3231389, "pref_name": "9-ANTHRYL TRIFLUOROMETHYL KETONE", "inchikey": "MNCMBBIFTVWHIP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H9F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H", "smiles": "O=C(C=1C=2C=CC=CC2C=C3C=CC=CC31)C(F)(F)F"}, {"compound_id": 3219758, "pref_name": "ISOPROPYL ISOSTEARATE", "inchikey": "NEOZOXKVMDBOSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O2/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-21(22)23-20(3)4/h19-20H,5-18H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3455454, "pref_name": "N-(2-IODOPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "TWBDKTUCPVRSSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F3IN2O3/c1-8-12(14(15,16)17)19-23-13(8)22-7-11(21)20(2)10-6-4-3-5-9(10)18/h3-6H,7H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2ccccc2I"}, {"compound_id": 3196907, "pref_name": "1,2,3-TRICHLOROBENZENE", "inchikey": "RELMFMZEBKVZJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H", "smiles": "Clc1cccc(Cl)c1Cl"}, {"compound_id": 3240627, "pref_name": "2-BENZYLOXYPHENOL", "inchikey": "CCZCXFHJMKINPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,14H,10H2", "smiles": "Oc1ccccc1OCc1ccccc1"}, {"compound_id": 3231116, "pref_name": "1-CHLORO-2-NAPHTHOL", "inchikey": "RMSOEGBYNWXXBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClO/c11-10-8-4-2-1-3-7(8)5-6-9(10)12/h1-6,12H", "smiles": "Oc1c(Cl)c2c(cccc2)cc1"}, {"compound_id": 3253471, "pref_name": "\u00df-METHYLCHALCONE", "inchikey": "PLELHVCQAULGBH-OUKQBFOZSA-N", "inchi": "InChI=1/C16H14O/c1-13(14-8-4-2-5-9-14)12-16(17)15-10-6-3-7-11-15/h2-12H,1H3", "smiles": "O=C(C=C(C=1C=CC=CC1)C)C=2C=CC=CC2"}, {"compound_id": 3248784, "pref_name": "TP_8635", "inchikey": "KVQJVROCLCZTSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8I2O2/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6,15-16H", "smiles": "Oc1c(O)c(ccc1I)-c1ccc(I)cc1"}, {"compound_id": 3232811, "pref_name": "MESOPORPHYRIN IX", "inchikey": "NCAJWYASAWUEBY-UJJXFSCMSA-N", "inchi": "InChI=1S/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-", "smiles": "O=C(O)CCC=1C2=NC(=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CCC(=O)O)C(=C4C)CC)C(=C3C)CC)C1C"}, {"compound_id": 3208331, "pref_name": "BENZAMIDE, N-BUTYL-2-(4-MORPHOLINYLCARBONYL)-", "inchikey": "WJWAPPPIOYFZEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O3/c1-2-3-8-17-15(19)13-6-4-5-7-14(13)16(20)18-9-11-21-12-10-18/h4-7H,2-3,8-12H2,1H3,(H,17,19)", "smiles": "CCCCNC(=O)c1ccccc1C(=O)N1CCOCC1"}, {"compound_id": 3433224, "pref_name": "(DIMETHOXYPHOSPHORYL)(PHENYL)METHYL 2-(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "WQIOJXADIUGZPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2O6P/c1-22-26(21,23-2)17(12-6-4-3-5-7-12)25-16(20)11-24-15-9-8-13(18)10-14(15)19/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)c2ccccc2"}, {"compound_id": 3437447, "pref_name": "3-AMINO IMIDAZO[1,2-A]PYRIDINE-2-CARBOXYLICACID", "inchikey": "RFUICONZPZXSGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O2/c9-7-6(8(12)13)10-5-3-1-2-4-11(5)7/h1-4H,9H2,(H,12,13)", "smiles": "Nc1c(nc2ccccn12)C(=O)O"}, {"compound_id": 3217866, "pref_name": "4-CHLOROPHENYL 2-CHLORO-4-NITROPHENYL KETONE", "inchikey": "FNWMOVINSBBOQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2NO3/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(16(18)19)7-12(11)15/h1-7H", "smiles": "[O-][N+](=O)c1cc(Cl)c(cc1)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3245457, "pref_name": "3-METHYL-4,6-DI-TERT-BUTYLPHENOL", "inchikey": "WYSSJDOPILWQDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-10-8-13(16)12(15(5,6)7)9-11(10)14(2,3)4/h8-9,16H,1-7H3", "smiles": "Cc1cc(O)c(cc1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3227345, "pref_name": "[1-ETHYL-1-PHENYL-2-(3,4,5-TRIMETHOXYBENZOYLOXY)ETHYL]DIMETHYLAMMONIUM HYDROGEN MALEATE", "inchikey": "FSRLGULMGJGKGI-BTJKTKAUSA-M", "inchi": "InChI=1/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/p-1", "smiles": "CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)([NH+](C)C)c2ccccc2.[O-]C(=O)C=C/C(=O)[O-]"}, {"compound_id": 3452685, "pref_name": "N1-(2-(2-PROPYLPENTANAMIDO)ETHYL)-N4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)TEREPHTHALAMIDE", "inchikey": "KWHCAELAGKTHKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H45N3O3/c1-7-9-22(10-8-2)28(36)33-19-20-34-29(37)23-11-13-24(14-12-23)30(38)35-25-15-16-26-27(21-25)32(5,6)18-17-31(26,3)4/h11-16,21-22H,7-10,17-20H2,1-6H3,(H,33,36)(H,34,37)(H,35,38)", "smiles": "CCCC(CCC)C(=O)NCCNC(=O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C"}, {"compound_id": 3210526, "pref_name": "PHENOL, 2,6-BIS[[BIS(2-HYDROXYETHYL)AMINO]METHYL]-4-NONYL-", "inchikey": "HUFXECXTFFUYQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H46N2O5/c1-2-3-4-5-6-7-8-9-22-18-23(20-26(10-14-28)11-15-29)25(32)24(19-22)21-27(12-16-30)13-17-31/h18-19,28-32H,2-17,20-21H2,1H3", "smiles": "CCCCCCCCCc1cc(CN(CCO)CCO)c(O)c(CN(CCO)CCO)c1"}, {"compound_id": 3450173, "pref_name": "(1S,2S,4S,5R,6S,7S,8R,9R,12R)-4,8,12-TRIS(ACETYLOXY)-6-[(ACETYLOXY)METHYL]-5-(BENZOYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "IGOVYDOKSXDRRG-CJKMZNBCSA-N", "inchi": "InChI=1S/C37H42O14/c1-20(38)45-19-36-29(49-32(42)24-14-10-8-11-15-24)26(46-21(2)39)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(47-22(3)40)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28+,29-,30+,31+,35-,36-,37-/m0/s1", "smiles": "CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)C)[C@@H]4[C@@H](OC(=O)C)[C@]1(OC4(C)C)[C@@](C)(O)C[C@H](OC(=O)C)[C@@H]2OC(=O)c5ccccc5"}, {"compound_id": 3448304, "pref_name": "2-((4-CHLOROPHENOXY)METHYL)-5-(3-FLUOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "XXIIUZHGUNFIKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClFN2O2/c16-11-4-6-13(7-5-11)20-9-14-18-19-15(21-14)10-2-1-3-12(17)8-10/h1-8H,9H2", "smiles": "Fc1cccc(c1)c2oc(COc3ccc(Cl)cc3)nn2"}, {"compound_id": 3202913, "pref_name": "2-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]METHYLAMINO]ETHANOL", "inchikey": "SDAZJSTZWITAGK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16Cl2N4O3/c1-10-7-11(21(2)5-6-23)3-4-15(10)19-20-16-13(17)8-12(22(24)25)9-14(16)18/h3-4,7-9,23H,5-6H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC(Cl)=C(N=NC2=CC=C(C=C2C)N(C)CCO)C(Cl)=C1"}, {"compound_id": 3259363, "pref_name": "ALLIDOCHLOR", "inchikey": "MDBGGTQNNUOQRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2", "smiles": "ClCC(=O)N(CC=C)CC=C"}, {"compound_id": 3256936, "pref_name": "CAPOBENIC ACID", "inchikey": "MPTXLVRHYGBOQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO6/c1-21-12-9-11(10-13(22-2)15(12)23-3)16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)", "smiles": "COc1cc(cc(OC)c1OC)C(=O)NCCCCCC(=O)O"}, {"compound_id": 3218903, "pref_name": "4-CHLOROPHENYLBIGUANIDE", "inchikey": "HTYFFCPFVMJTKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)", "smiles": "C1=CC(=CC=C1N=C(N)N=C(N)N)Cl"}, {"compound_id": 3427250, "pref_name": "HISPIDULIN", "inchikey": "IHFBPDAQLQOCBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3", "smiles": "COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3"}, {"compound_id": 3236213, "pref_name": "3-OXO-4-ESTREN-17BETA-YL 4-METHYLBICYCLO(2.2.2)OCT-2-EN-1-CARBOXYLAT", "inchikey": "REACBNMPQDINOF-YBBIQVIJSA-N", "inchi": "InChI=1S/C28H38O3/c1-26-11-14-28(15-12-26,16-13-26)25(30)31-24-8-7-23-22-5-3-18-17-19(29)4-6-20(18)21(22)9-10-27(23,24)2/h11,14,17,20-24H,3-10,12-13,15-16H2,1-2H3/t20-,21+,22+,23-,24-,26?,27-,28?/m0/s1", "smiles": "CC12CCC(CC1)(C=C2)C(=O)O[C@H]3CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@@H]6[C@H]5CC[C@]34C"}, {"compound_id": 3208875, "pref_name": "9,10-DIHYDROXYPHENANTHRENE", "inchikey": "ODUSUXJNDWKJKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H", "smiles": "c1ccc2c(c1)c1ccccc1c(c2O)O"}, {"compound_id": 3247390, "pref_name": "DICHLORO(PHENYL)VINYLSILANE", "inchikey": "QDASGLPLQWLMSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8Cl2Si/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2", "smiles": "Cl[Si](Cl)(C=C)C=1C=CC=CC1"}, {"compound_id": 3231404, "pref_name": "1-(2-HYDROXYETHYL)-3-[(5-NITROFURFURYLIDENE)AMINO]-2-IMIDAZOLIDINONE", "inchikey": "VDDRCCQKLVNYHQ-YRNVUSSQSA-N", "inchi": "InChI=1S/C10H12N4O5/c15-6-5-12-3-4-13(10(12)16)11-7-8-1-2-9(19-8)14(17)18/h1-2,7,15H,3-6H2/b11-7+", "smiles": "OCCN1CCN(N=Cc2oc(cc2)[N+]([O-])=O)C1=O"}, {"compound_id": 3197220, "pref_name": "1-OCTADECYLPYRIDINIUM CHLORIDE", "inchikey": "WJDJWDHXZBNQNE-UHFFFAOYSA-M", "inchi": "InChI=1/C23H42N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24;/h17,19-20,22-23H,2-16,18,21H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=C[N+](=CC1)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3460370, "pref_name": "3-(AMIDO UNDEC-10-ENYL)-2-[4'-CHLOROPHENYL]-4-THIAZOLIDINONE", "inchikey": "TZOFTECXUORCJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26ClNO2S/c1-2-3-4-5-6-7-8-9-10-18(23)22-19(24)15-25-20(22)16-11-13-17(21)14-12-16/h2,11-14,20H,1,3-10,15H2", "smiles": "Clc1ccc(cc1)C2SCC(=O)N2C(=O)CCCCCCCCC=C"}, {"compound_id": 3224000, "pref_name": "2-CYCLOHEXYLIDENE-6-(1-CYCLOHEXEN-1-YL)CYCLOHEXAN-1-ONE", "inchikey": "HYUPSGGKJPMYLH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H26O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h8,16H,1-7,9-13H2", "smiles": "O=C1C(=C2CCCCC2)CCCC1C3=CCCCC3"}, {"compound_id": 3230682, "pref_name": "2,6-DIMETHYLHEPTAN-3-ONE", "inchikey": "HFNWDYQEGABWQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-7(2)5-6-9(10)8(3)4/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)CCC(=O)C(C)C"}, {"compound_id": 3215747, "pref_name": "2-METHYL-3-PHENYLOXIRANE", "inchikey": "YVCOJTATJWDGEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-7-9(10-7)8-5-3-2-4-6-8/h2-7,9H,1H3", "smiles": "CC1C(c2ccccc2)O1"}, {"compound_id": 3193701, "pref_name": "KETOCAINE", "inchikey": "UXAWFWFJXIANHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H29NO2/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3", "smiles": "CCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C"}, {"compound_id": 3260688, "pref_name": "2-DIMETHYLAMINO-P-CRESOL", "inchikey": "GAMCKBORIMJJBE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO/c1-7-4-5-9(11)8(6-7)10(2)3/h4-6,11H,1-3H3", "smiles": "OC1=CC=C(C=C1N(C)C)C"}, {"compound_id": 3438241, "pref_name": "(E)-3-(3,4-DIMETHOXYPHENYL)-1-(FURAN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "CCJQILWWMXROJQ-FNORWQNLSA-N", "inchi": "InChI=1S/C15H14O4/c1-17-14-8-6-11(10-15(14)18-2)5-7-12(16)13-4-3-9-19-13/h3-10H,1-2H3/b7-5+", "smiles": "COc1ccc(\\C=C\\C(=O)c2occc2)cc1OC"}, {"compound_id": 3252169, "pref_name": "(6R-TRANS)-7-AMINO-3-[[(5-METHYL-1,3,4-THIADIAZOL-2-YL)THIO]METHYL]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "HJSGHKMSDOLGJJ-VJSCVCEBSA-N", "inchi": "InChI=1S/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9?/m1/s1", "smiles": "Cc1nnc(SCC2=C(N3C(SC2)[C@H](N)C3=O)C(O)=O)s1"}, {"compound_id": 3248263, "pref_name": "PARIS VII (PENNOGENIN TETRAGLYCOSIDE)", "inchikey": "FBFJAXUYHGSVFN-IYUYFXHASA-N", "inchi": 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"InChI=1S/C13H6ClF6N5O4/c14-6-1-4(12(15,16)17)3-22-11(6)23-9-7(24(26)27)2-5(13(18,19)20)8(21)10(9)25(28)29/h1-3H,21H2,(H,22,23)", "smiles": "Nc1c(cc(c(Nc2ncc(cc2Cl)C(F)(F)F)c1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3458900, "pref_name": "7-AMINO-5-(THIOPHEN-2-YL)-2,4-DIOXO-1,3,4,5-TETRAHYDRO-2H-PYRANO[2,3-D]PYRIMIDINE-6-CARBONITRILE", "inchikey": "KWFTYDGRPMABTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N4O3S/c13-4-5-7(6-2-1-3-20-6)8-10(17)15-12(18)16-11(8)19-9(5)14/h1-3,7H,14H2,(H2,15,16,17,18)", "smiles": "NC1=C(C#N)C(C2=C(NC(=O)NC2=O)O1)c3cccs3"}, {"compound_id": 3453458, "pref_name": "PHENETHYL 3-(4-CHLOROPHENYL)ACRYLATE", "inchikey": "AXTKMMPTRWKTCS-DHZHZOJOSA-N", "inchi": "InChI=1S/C17H15ClO2/c18-16-9-6-15(7-10-16)8-11-17(19)20-13-12-14-4-2-1-3-5-14/h1-11H,12-13H2/b11-8+", "smiles": "Clc1ccc(\\C=C\\C(=O)OCCc2ccccc2)cc1"}, {"compound_id": 3239746, "pref_name": "44-(NONYLPHENOXY)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXATETRATETRACONTANOL", "inchikey": "AIVWIYIHAXBGHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H84O16/c1-2-3-4-5-6-7-8-11-44-12-9-10-13-45(44)61-43-42-60-41-40-59-39-38-58-37-36-57-35-34-56-33-32-55-31-30-54-29-28-53-27-26-52-25-24-51-23-22-50-21-20-49-19-18-48-17-16-47-15-14-46/h9-10,12-13,46H,2-8,11,14-43H2,1H3", "smiles": "CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3248808, "pref_name": "RANITIDINE MET 14 -548", "inchikey": "CUUFFDPRNVYBRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34ClN5O10S/c1-23-14(9-26(34)35)24-6-7-38-11-13-5-4-12(36-13)10-27(2,3,22)21-18(32)16(30)17(31)19(37-21)20(33)25-8-15(28)29/h4-5,9,16-19,21,23-24,30-32H,6-8,10-11H2,1-3H3,(H,25,33)(H,28,29)", "smiles": "S(Cc1oc(CN(C2C(C(C(C(O2)C(NCC(O)=O)=O)O)O)O)(C)(Cl)C)cc1)CCNC(NC)=CN(=O)=O"}, {"compound_id": 3198639, "pref_name": "4-HYDROXY-1-METHYL-3-[(2-NITROPHENYL)AZO]-2-QUINOLONE", "inchikey": "BUJQHRIAICVCEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12N4O4/c1-19-12-8-4-2-6-10(12)15(21)14(16(19)22)18-17-11-7-3-5-9-13(11)20(23)24/h2-9,21H,1H3", "smiles": "O=C1C(N=NC=2C=CC=CC2[N+](=O)[O-])=C(O)C=3C=CC=CC3N1C"}, {"compound_id": 3253146, "pref_name": "1,2-ETHANEDIOL, 1,1,2,2-TETRAPHENYL-", "inchikey": "MFEWNFVBWPABCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22O2/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,27-28H", "smiles": "OC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3445648, "pref_name": "8-HYDROXY-5-PHENYL-3,5-DIHYDRO-4H-CHROMENO[2,3-D]PYRIMIDIN-4-ONE", "inchikey": "GKAZSKIMQVWWKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O3/c20-11-6-7-12-13(8-11)22-17-15(16(21)18-9-19-17)14(12)10-4-2-1-3-5-10/h1-9,14,20H,(H,18,19,21)", "smiles": "Oc1ccc2C(C3=C(Oc2c1)N=CNC3=O)c4ccccc4"}, {"compound_id": 3431674, "pref_name": "(4-(3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZIN-6-YL)PHENYL)METHANAMINE", "inchikey": "HRKWURYEAYZSRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N6/c17-5-11-1-3-12(4-2-11)14-10-22-15(13-6-20-21-7-13)8-19-16(22)9-18-14/h1-4,6-10H,5,17H2,(H,20,21)", "smiles": "NCc1ccc(cc1)c2cn3c(cnc3cn2)c4cn[nH]c4"}, {"compound_id": 3248620, "pref_name": "3-METHYL-2,4-PENTANEDIONE", "inchikey": "GSOHKPVFCOWKPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3", "smiles": "CC(C(=O)C)C(=O)C"}, {"compound_id": 3210363, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-[2-(2-METHOXYETHOXY)ETHOXY]-", "inchikey": "CRMKCODPIHHCGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO6/c1-24-6-7-25-8-9-26-14-10-13(21)15-16(17(14)20)19(23)12-5-3-2-4-11(12)18(15)22/h2-5,10,21H,6-9,20H2,1H3", "smiles": "COCCOCCOc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1N"}, {"compound_id": 3195149, "pref_name": "CALCIUM DIFORMATE", "inchikey": "CBOCVOKPQGJKKJ-UHFFFAOYSA-L", "smiles": "[Ca+2].[O-]C=O.[O-]C=O"}, {"compound_id": 3254465, "pref_name": "TP_4321", "inchikey": "PUCPHDDYSYXGAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O3/c1-9(2)16-10(3)18(5,6)15-8-13(17(20)21)12(11(4)19)7-14(15)16/h7-10,16H,1-6H3,(H,20,21)", "smiles": "CC(C)C1C(C)C(C)(C)c2cc(C(O)=O)c(cc12)C(C)=O"}, {"compound_id": 3250325, "pref_name": "MAESANIN (MAES)", "inchikey": "VSEUNYASKXBXNS-NAKRPEOUSA-N", "inchi": "InChI=1S/C16H28N4O8S/c1-8(18-14(25)9(17)5-6-29-2)13(24)19-10(3-4-12(22)23)15(26)20-11(7-21)16(27)28/h8-11,21H,3-7,17H2,1-2H3,(H,18,25)(H,19,24)(H,20,26)(H,22,23)(H,27,28)/t8-,9-,10-,11-/m0/s1", "smiles": "CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(O)=O"}, {"compound_id": 3220603, "pref_name": "BIS[P-(DIMETHYLAMINO)PHENYL]METHYL P-TOLUENESULPHINATE", "inchikey": "PFRXVBQHUSKFSS-UHFFFAOYSA-N", "inchi": "InChI=1/C24H28N2O2S/c1-18-6-16-23(17-7-18)29(27)28-24(19-8-12-21(13-9-19)25(2)3)20-10-14-22(15-11-20)26(4)5/h6-17,24H,1-5H3", "smiles": "O=S(OC(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)C"}, {"compound_id": 3459344, "pref_name": "9-FLUORO-6-(1-(3-(TRIFLUOROMETHYL)PHENYL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-6H-INDOLO[2,3-B]QUINOXALINE", "inchikey": "PMNMRDMYXHTQIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14F4N6/c25-15-8-9-21-18(11-15)22-23(30-20-7-2-1-6-19(20)29-22)33(21)12-16-13-34(32-31-16)17-5-3-4-14(10-17)24(26,27)28/h1-11,13H,12H2", "smiles": "Fc1ccc2c(c1)c3nc4ccccc4nc3n2Cc5cn(nn5)c6cccc(c6)C(F)(F)F"}, {"compound_id": 3460281, "pref_name": "5-(2-(4-PHENYLPIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE", "inchikey": "PQSQAZFTLXRLJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4OS/c25-19-20-17-7-6-16(14-18(17)21-19)24-13-12-22-8-10-23(11-9-22)15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H2,20,21,25)", "smiles": "S=C1Nc2ccc(OCCN3CCN(CC3)c4ccccc4)cc2N1"}, {"compound_id": 3224501, "pref_name": "MEPROSCILLARIN", "inchikey": "RKWPZPDLTYBKCL-IEEWMSQCSA-N", "inchi": "InChI=1S/C31H44O8/c1-17-27(36-4)25(33)26(34)28(38-17)39-20-9-12-29(2)19(15-20)6-7-23-22(29)10-13-30(3)21(11-14-31(23,30)35)18-5-8-24(32)37-16-18/h5,8,15-17,20-23,25-28,33-35H,6-7,9-14H2,1-4H3/t17?,20-,21+,22?,23?,25?,26?,27-,28+,29-,30+,31-/m0/s1", "smiles": "CO[C@H]1C(C)O[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)c2ccc(=O)oc2)C(O)C1O"}, {"compound_id": 3217811, "pref_name": "<U+03B3>-METHOXY-4-METHYLBENZENEBUTENENITRILE", "inchikey": "XMFBINCYCMPLAO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13NO/c1-10-5-7-11(8-6-10)12(14-2)4-3-9-13/h3-8,12H,1-2H3", "smiles": "N#CC=CC(OC)C1=CC=C(C=C1)C"}, {"compound_id": 3258270, "pref_name": "3,10-BIS((4-AMINO-3-SULPHOPHENYL)AMINO)-6,13-DICHLOROTRIPHENODIOXAZINE-4,11-DISULPHONIC ACID", "inchikey": "LKJYEFYOHSCHFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20Cl2N6O14S4/c31-21-24-28(52-26-16(38-24)6-8-18(30(26)56(48,49)50)36-12-2-4-14(34)20(10-12)54(42,43)44)22(32)23-27(21)51-25-15(37-23)5-7-17(29(25)55(45,46)47)35-11-1-3-13(33)19(9-11)53(39,40)41/h1-10,35-36H,33-34H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)", "smiles": "Nc1c(cc(Nc2c(c3c(cc2)N=c2c(Cl)c4Oc5c(ccc(Nc6cc(c(N)cc6)S(=O)(=O)O)c5S(=O)(=O)O)N=c4c(Cl)c2O3)S(=O)(=O)O)cc1)S(=O)(=O)O"}, {"compound_id": 3204276, "pref_name": "DIESTER OF OLEIC ACID WITH 1,4-BUTANDIOL", "inchikey": "QHTMZVKRYQAWHB-CLFAGFIQSA-N", "inchi": "InChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39(41)43-37-33-34-38-44-40(42)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3/b19-17-,20-18-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OCCCCOC(=O)CCCCCCC/C=CCCCCCCCC"}, {"compound_id": 3434074, "pref_name": "WILFOSIDE C1N", "inchikey": "YUDOHRCAEPBFBO-ZNQKHRBLSA-N", "inchi": "InChI=1S/C56H90O19/c1-28(2)29(3)21-43(58)72-42-27-41-52(9)17-16-36(22-35(52)15-18-55(41,61)56(62)20-19-54(60,34(8)57)53(42,56)10)71-44-24-38(64-12)49(31(5)68-44)74-46-26-40(66-14)51(33(7)70-46)75-47-25-39(65-13)50(32(6)69-47)73-45-23-37(63-11)48(59)30(4)67-45/h15,21,28,30-33,36-42,44-51,59-62H,16-20,22-27H2,1-14H3/b29-21+/t30-,31+,32+,33-,36-,37+,38-,39-,40-,41+,42+,44-,45-,46-,47-,48-,49+,50+,51+,52-,53+,54-,55-,56+/m0/s1", "smiles": "CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](OC(=O)\\C=C(/C)\\C(C)C)[C@]6(C)[C@](O)(CC[C@]6(O)[C@]5(O)CC=C4C3)C(=O)C)O[C@@H](C)[C@H]1O[C@H]7C[C@H](OC)[C@H](O[C@H]8C[C@@H](OC)[C@@H](O)[C@H](C)O8)[C@@H](C)O7"}, {"compound_id": 3459701, "pref_name": "N'-(4-CHLOROBENZYLIDENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "XLLOYOSSEULYGG-RPPGKUMJSA-N", "inchi": "InChI=1S/C20H14ClF3N4O/c21-15-8-6-13(7-9-15)12-26-28-19(29)17-5-2-10-25-18(17)27-16-4-1-3-14(11-16)20(22,23)24/h1-12H,(H,25,27)(H,28,29)/b26-12+", "smiles": "FC(F)(F)c1cccc(Nc2ncccc2C(=O)N\\N=C\\c3ccc(Cl)cc3)c1"}, {"compound_id": 3241533, "pref_name": "4-ISOPROPYLBENZENESULFONIC ACID", "inchikey": "CVLHGLWXLDOELD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3,(H,10,11,12)", "smiles": "CC(C)c1ccc(cc1)S(O)(=O)=O"}, {"compound_id": 3448519, "pref_name": "4,5,6,7-TETRAFLUOROISOBENZOFURAN-1,3-DIONE", "inchikey": "BJDDKZDZTHIIJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11", "smiles": "Fc1c(F)c(F)c2C(=O)OC(=O)c2c1F"}, {"compound_id": 3196528, "pref_name": "PROPANE-1,2,3-TRITHIOL", "inchikey": "UWHMFGKZAYHMDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8S3/c4-1-3(6)2-5/h3-6H,1-2H2", "smiles": "SCC(S)CS"}, {"compound_id": 3227232, "pref_name": "HEXYL HYDROGEN PHTHALATE", "inchikey": "XOSNGXNHDRYFEF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O4/c1-2-3-4-7-10-18-14(17)12-9-6-5-8-11(12)13(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)", "smiles": "O=C(O)C=1C=CC=CC1C(=O)OCCCCCC"}, {"compound_id": 2125166, "pref_name": "RITODRINE HYDROCHLORIDE", "inchikey": "IDLSITKDRVDKRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H", "smiles": "CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl"}, {"compound_id": 3223202, "pref_name": "2-METHOXY-5-[3-[[5-[(METHYLAMINO)SULPHONYL]-2-(OCTADECYLOXY)PHENYL]AMINO]-1,3-DIOXOPROPYL]BENZENESULPHONIC ACID", "inchikey": "QAOHHICCXNNOLM-UHFFFAOYSA-N", "inchi": "InChI=1/C35H54N2O9S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-46-32-23-21-29(47(40,41)36-2)26-30(32)37-35(39)27-31(38)28-20-22-33(45-3)34(25-28)48(42,43)44/h20-23,25-26,36H,4-19,24,27H2,1-3H3,(H,37,39)(H,42,43,44)", "smiles": "O=C(NC1=CC(=CC=C1OCCCCCCCCCCCCCCCCCC)S(=O)(=O)NC)CC(=O)C2=CC=C(OC)C(=C2)S(=O)(=O)O"}, {"compound_id": 3453560, "pref_name": "N-(4-TERT-BUTYLBENZYL)-1,3,4-TRIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "PEIMDNHKFJRRLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O/c1-12-13(2)20-21(6)16(12)17(22)19-11-14-7-9-15(10-8-14)18(3,4)5/h7-10H,11H2,1-6H3,(H,19,22)", "smiles": "Cc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1C"}, {"compound_id": 2319723, "pref_name": "TRO-40303", "inchikey": "OBKBVSFXEIFOMS-YVABUZGXSA-N", "inchi": "InChI=1S/C26H47NO2/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24(27-29)26(5,15-7-17-28)23(20)14-16-25(21,22)4/h18-23,28-29H,6-17H2,1-5H3/b27-24+/t19-,20+,21-,22+,23+,25-,26-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC/C(=N\\O)[C@](C)(CCCO)[C@H]3CC[C@]12C"}, {"compound_id": 3241780, "pref_name": "2,2'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[N-(4-CHLOROPHENYL)-3-OXOBUTYRAMIDE]", "inchikey": "BOXWYFMLXRETMW-UHFFFAOYSA-N", "inchi": "InChI=1/C34H30Cl2N6O6/c1-19(43)31(33(45)37-25-11-7-23(35)8-12-25)41-39-27-15-5-21(17-29(27)47-3)22-6-16-28(30(18-22)48-4)40-42-32(20(2)44)34(46)38-26-13-9-24(36)10-14-26/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)", "smiles": "O=C(NC1=CC=C(Cl)C=C1)C(N=NC=2C=CC(=CC2OC)C3=CC=C(N=NC(C(=O)NC4=CC=C(Cl)C=C4)C(=O)C)C(OC)=C3)C(=O)C"}, {"compound_id": 3215204, "pref_name": "PIGMENT YELLOW 129", "inchikey": "QWBAXCFLJDGFPE-UHFFFAOYSA-L", "inchi": "InChI=1S/C17H13NO2.Cu/c19-16-10-9-12-5-1-2-6-13(12)14(16)11-18-15-7-3-4-8-17(15)20;/h1-11,19-20H;/q;+2/p-2", "smiles": "C1=CC=C2C(=C1)C=CC(=C2C=NC3=CC=CC=C3[O-])[O-].[Cu+2]"}, {"compound_id": 3251870, "pref_name": "PICOPERIDAMINE", "inchikey": "MVMXJBMAGBRAHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3/c1-3-10-19(11-4-1)22(17-18-9-5-6-12-20-18)16-15-21-13-7-2-8-14-21/h1,3-6,9-12H,2,7-8,13-17H2", "smiles": "[H+].[Cl-].C1CCN(CC1)CCN(Cc2ccccn2)c3ccccc3"}, {"compound_id": 3441271, "pref_name": 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"InChI=1S/C20H29N3O2.ClH/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1H", "smiles": "CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl"}, {"compound_id": 3204526, "pref_name": "3,3'-SULPHONYLDIPROPIONYL DICHLORIDE", "inchikey": "IGGIVQUWQUIPLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8Cl2O4S/c7-5(9)1-3-13(11,12)4-2-6(8)10/h1-4H2", "smiles": "O=C(Cl)CCS(=O)(=O)CCC(=O)Cl"}, {"compound_id": 3261794, "pref_name": "2,4-DIHYDROXY-2,4-DIMETHYL-6-OXOPIPERIDINE-3-CARBOXAMIDE", "inchikey": "OZXMSSBJQZYMRO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14N2O4/c1-7(13)3-4(11)10-8(2,14)5(7)6(9)12/h5,13-14H,3H2,1-2H3,(H2,9,12)(H,10,11)", "smiles": "O=C(N)C1C(O)(NC(=O)CC1(O)C)C"}, {"compound_id": 3255209, "pref_name": "PROPANAL, 3-(DIMETHYLAMINO)-2,2-DIMETHYL-", "inchikey": "NYUOVICEZDPRBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO/c1-7(2,6-9)5-8(3)4/h6H,5H2,1-4H3", "smiles": "CN(C)CC(C)(C)C=O"}, {"compound_id": 3448726, "pref_name": "2-(1,2-DITHIOLAN-4-YL)-N,N-DIMETHYLETHANAMINE OXALATE", "inchikey": "KNBBJUFOLMHBDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NS2.C2H2O4/c1-8(2)4-3-7-5-9-10-6-7;3-1(4)2(5)6/h7H,3-6H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CCC1CSSC1.OC(=O)C(=O)O"}, {"compound_id": 3431414, "pref_name": "(S)-(+)-DIMETHINDENE", "inchikey": "MVMQESMQSYOVGV-HNNXBMFYSA-N", "inchi": "InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3/t15-/m0/s1", "smiles": "C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c3ccccn3"}, {"compound_id": 3251432, "pref_name": "SUCCINIMIDYL 2-NAPHTHOXYACETATE", "inchikey": "CUSRGDOKYSVDPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO5/c18-14-7-8-15(19)17(14)22-16(20)10-21-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9H,7-8,10H2", "smiles": "O=C(COc1ccc2ccccc2c1)ON1C(=O)CCC1=O"}, {"compound_id": 3255029, "pref_name": "2'-DEOXYCYTIDINE HYDROCHLORIDE", "inchikey": "CKTSBUTUHBMZGZ-SHYZEUOFSA-N", "inchi": "InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1", "smiles": "[Cl-].NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2.[H+]"}, {"compound_id": 3447315, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5,5-DIMETHOXYTETRAHYDROPYRIMIDIN-2(1H)-YLIDENE)NITRAMIDE", "inchikey": "DUOMRVPKUFFVNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClN5O4/c1-21-12(22-2)7-15-11(16-18(19)20)17(8-12)6-9-3-4-10(13)14-5-9/h3-5H,6-8H2,1-2H3,(H,15,16)", "smiles": "COC1(CN\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1)OC"}, {"compound_id": 3257029, "pref_name": "UNDECANOIC DELTA-LACTONE", "inchikey": "YZRXRLLRSPQHDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3", "smiles": "CCCCCCC1CCCC(=O)O1"}, {"compound_id": 2126837, "pref_name": "GENTAMICIN", "inchikey": "NPEFREDMMVQEPL-RWPARATISA-N", "inchi": "InChI=1S/C21H43N5O7.C20H41N5O7.C19H39N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20;1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19;1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h9-20,25-29H,5-8,22-24H2,1-4H3;8-19,25-28H,4-7,21-24H2,1-3H3;8-18,24-27H,3-7,20-23H2,1-2H3/t9?,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+;8?,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+;8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m110/s1", "smiles": "CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O"}, {"compound_id": 3443120, "pref_name": "2-P-ANISYL-5-METHYL-3-OXO-[4-(5'-PHENYL-[1,3,4]-THIADIAZOL-2'-YL)-2,4-DIHYDRO[1,2,4]-TRIAZOLE", "inchikey": "DIHAAHRQPAWURV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5O2S/c1-12-21-23(14-8-10-15(25-2)11-9-14)18(24)22(12)17-20-19-16(26-17)13-6-4-3-5-7-13/h3-11H,1-2H3", "smiles": "COc1ccc(cc1)N2N=C(C)N(C2=O)c3nnc(s3)c4ccccc4"}, {"compound_id": 3441143, "pref_name": "PHENETHYL BENZOATE", "inchikey": "OSORMYZMWHVFOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2", "smiles": "O=C(OCCc1ccccc1)c2ccccc2"}, {"compound_id": 3260680, "pref_name": "PENICILLANIC ACID", "inchikey": "RBKMMJSQKNKNEV-RITPCOANSA-N", "inchi": "InChI=1S/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1", "smiles": "CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O"}, {"compound_id": 3450754, "pref_name": "CYTROLANE", "inchikey": "LTQSAUHRSCMPLD-CMDGGOBGSA-N", "inchi": "InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3/b9-8+", "smiles": "CCOP(=O)(OCC)\\N=C\\1/SCC(C)S1"}, {"compound_id": 3229812, "pref_name": "1-NONADECENE", "inchikey": "NHLUYCJZUXOUBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3", "smiles": "CCCCCCCCCCCCCCCCCC=C"}, {"compound_id": 3435401, "pref_name": "N-TERT-BUTYL-N'-(2-METHOXYBENZOYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "MZSLOHVCCCJOME-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O3S/c1-10-13(24-19-17-10)15(22)20(16(2,3)4)18-14(21)11-8-6-7-9-12(11)23-5/h6-9H,1-5H3,(H,18,21)", "smiles": "COc1ccccc1C(=O)NN(C(=O)c2snnc2C)C(C)(C)C"}, {"compound_id": 3215173, "pref_name": "2,6-DI-TERT-BUTYL-4-HYDROXY-4-METHYL-2,5-CYCLOHEXADIEN-1-ONE", "inchikey": "DQBHJILNHNRDTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-13(2,3)10-8-15(7,17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3", "smiles": "O=C1/C(=CC(O)(/C=C/1C(C)(C)C)C)C(C)(C)C"}, {"compound_id": 3454017, "pref_name": "(R)-METHYL 2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "PIPBTZSRGDJLSK-SECBINFHSA-N", "inchi": "InChI=1S/C15H13Cl2NO4/c1-9(15(19)20-2)21-11-3-5-12(6-4-11)22-14-13(17)7-10(16)8-18-14/h3-9H,1-2H3/t9-/m1/s1", "smiles": "COC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 3250110, "pref_name": "(2S,5R)-5-METHYL-2-(PROPAN-2-YL)CYCLOHEXANONE", "smiles": "CC(C)C1CCC(C)CC1=O"}, {"compound_id": 3458491, "pref_name": "N-CINNAMOYL-DOPA METHYL ESTER", "inchikey": "BFLXCWMUTKHVJQ-HQPKTYMTSA-N", "inchi": "InChI=1S/C19H19NO5/c1-25-19(24)15(11-14-7-9-16(21)17(22)12-14)20-18(23)10-8-13-5-3-2-4-6-13/h2-10,12,15,21-22H,11H2,1H3,(H,20,23)/b10-8+/t15-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3203989, "pref_name": "3,3,5-TRIMETHYLCYCLOHEXYLAMINE", "inchikey": "ZGMQLPDXPUINCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19N/c1-7-4-8(10)6-9(2,3)5-7/h7-8H,4-6,10H2,1-3H3", "smiles": "NC1CC(C)CC(C)(C)C1"}, {"compound_id": 3244709, "pref_name": "C10 SORBITAN MONOESTER", "inchikey": "XMRRJFIUQMMSTI-RRZQYYKNSA-N", "inchi": "InChI=1S/C16H30O6/c1-2-3-4-5-6-7-8-9-14(19)21-11-13(18)16-15(20)12(17)10-22-16/h12-13,15-18,20H,2-11H2,1H3/t12-,13?,15+,16-/m1/s1", "smiles": "O=C(OCC(O)[C@H]1OC[C@@H](O)[C@@H]1O)CCCCCCCCC"}, {"compound_id": 3208850, "pref_name": "2-NITROBENZYL ALCOHOL", "inchikey": "BWRBVBFLFQKBPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2", "smiles": "OCc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3456570, "pref_name": "N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-(TRIFLUOROMETHYL)BENZAMIDE", "inchikey": "OSKLHDQGIFYTPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClF3N3OS/c17-10-7-5-9(6-8-10)14-22-23-15(25-14)21-13(24)11-3-1-2-4-12(11)16(18,19)20/h1-8H,(H,21,23,24)", "smiles": "FC(F)(F)c1ccccc1C(=O)Nc2nnc(s2)c3ccc(Cl)cc3"}, {"compound_id": 3448312, "pref_name": "THREO-(2S)-1-CYANO-2-HYDROXY-3,4-EPITHIOBUTANE", "inchikey": "YHHMEZJFUCZIOV-WHFBIAKZSA-N", "inchi": "InChI=1S/C5H7NOS/c6-2-1-4(7)5-3-8-5/h4-5,7H,1,3H2/t4-,5-/m0/s1", "smiles": "O[C@@H](CC#N)[C@@H]1CS1"}, {"compound_id": 3234872, "pref_name": "2-(BROMOMETHYL)-2,3-DIHYDRO-5-METHYLBENZOFURAN", "inchikey": "KUDMJKVKBRFFND-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11BrO/c1-7-2-3-10-8(4-7)5-9(6-11)12-10/h2-4,9H,5-6H2,1H3", "smiles": "BrCC1OC2=CC=C(C=C2C1)C"}, {"compound_id": 3202645, "pref_name": "HAFNIUM OXIDE", "inchikey": "CJNBYAVZURUTKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/Hf.2O", "smiles": "O=[Hf]=O"}, {"compound_id": 3240574, "pref_name": "O,ALPHA-DIMETHYLSTYRENE", "inchikey": "OGMSGZZPTQNTIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-8(2)10-7-5-4-6-9(10)3/h4-7H,1H2,2-3H3", "smiles": "CC(=C)c1ccccc1C"}, {"compound_id": 3445907, "pref_name": "2-(NAPHTHALEN-1-YL)-1H-IMIDAZO[4,5-B]PHENAZINE", "inchikey": "KGTRNZSRUAPMIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14N4/c1-2-8-15-14(6-1)7-5-9-16(15)23-26-21-12-19-20(13-22(21)27-23)25-18-11-4-3-10-17(18)24-19/h1-13H,(H,26,27)", "smiles": "c1ccc2c(cccc2c1)c3nc4cc5nc6ccccc6nc5cc4[nH]3"}, {"compound_id": 3218507, "pref_name": "2-BROMOINDAN-1-OL", "inchikey": "RTESDSDXFLYAKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9BrO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5H2", "smiles": "BrC1CC=2C=CC=CC2C1O"}, {"compound_id": 3198368, "pref_name": "C12 ALCOHOL, 6 EO, 2 PO", "inchikey": "MJURCQUXGRDGSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O9/c1-4-5-6-7-8-9-10-11-12-13-15-37-27-29(2)39-28-30(3)38-26-25-36-24-23-35-22-21-34-20-19-33-18-17-32-16-14-31/h29-31H,4-28H2,1-3H3", "smiles": "CCCCCCCCCCCCOCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3196746, "pref_name": "BORNAN-2-ONE OXIME", "inchikey": "OVFDEGGJFJECAT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17NO/c1-9(2)7-4-5-10(9,3)8(6-7)11-12/h7,12H,4-6H2,1-3H3", "smiles": "ON=C1CC2CCC1(C)C2(C)C"}, {"compound_id": 3223069, "pref_name": "METHYL 3-THIENYL KETONE", "inchikey": "RNIDWJDZNNVFDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3", "smiles": "CC(=O)c1cscc1"}, {"compound_id": 3227180, "pref_name": "PENTACYNIUM CHLORIDE", "inchikey": "HUNJTTOXXSYWKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N3O/c1-28(17-18-29(2)19-21-30-22-20-29)16-10-9-15-26(23-27,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14H,9-10,15-22H2,1-2H3/q+1", "smiles": "[Cl-].CCl.CN(CCCCC(C#N)(c1ccccc1)c2ccccc2)CC[N+]3(C)CCOCC3"}, {"compound_id": 3428981, "pref_name": "3-O-METHYLQUERCETIN", "inchikey": "WEPBGSIAWZTEJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3", "smiles": "COC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3"}, {"compound_id": 3262232, "pref_name": "4-PHENETHYLPHENOL", "inchikey": "YTLSTADDHMJUMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,15H,6-7H2", "smiles": "Oc1ccc(CCc2ccccc2)cc1"}, {"compound_id": 3221361, "pref_name": "DIETHYL DICHLOROMALONATE", "inchikey": "QVRUXRSUYSWFJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10Cl2O4/c1-3-12-5(10)7(8,9)6(11)13-4-2/h3-4H2,1-2H3", "smiles": "CCOC(=O)C(Cl)(Cl)C(=O)OCC"}, {"compound_id": 3198908, "pref_name": "N-(4-(AMINOCARBONYL)PHENYL)-4-NITROBENZAMIDE", "inchikey": "FANLHXKNWWSLIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O4/c15-13(18)9-1-5-11(6-2-9)16-14(19)10-3-7-12(8-4-10)17(20)21/h1-8H,(H2,15,18)(H,16,19)", "smiles": "NC(=O)c1ccc(NC(=O)c2ccc(cc2)[N+]([O-])=O)cc1"}, {"compound_id": 3258507, "pref_name": "DITETRADECENYL HYDROGEN PHOSPHATE", "inchikey": "XKSJRFAHLKESRD-UHFFFAOYSA-N", "inchi": "InChI=1/C28H55O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-33(29,30)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3,(H,29,30)", "smiles": "O=P(O)(OC=CCCCCCCCCCCCC)OC=CCCCCCCCCCCCC"}, {"compound_id": 3215496, "pref_name": "(E)-5-(BUT-2-ENYL)-2-METHYLPYRIDINE", "inchikey": "BLUFNCNDYMJKFL-ONEGZZNKSA-N", "inchi": "InChI=1/C10H13N/c1-3-4-5-10-7-6-9(2)11-8-10/h3-4,6-8H,5H2,1-2H3", "smiles": "N=1C=C(C=CC1C)CC=CC"}, {"compound_id": 3247650, "pref_name": "N,N'-(O-PHENYLENE)DI(ACETAMIDE)", "inchikey": "RLARNJBPODGLAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2/c1-7(13)11-9-5-3-4-6-10(9)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)", "smiles": "CC(=O)Nc1c(NC(=O)C)cccc1"}, {"compound_id": 3259774, "pref_name": "3-ETHYLHEXYL (2,4,5-TRICHLOROPHENOXY)ACETATE", "inchikey": "AUJUFEAAGGBXNH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H21Cl3O3/c1-3-5-11(4-2)6-7-21-16(20)10-22-15-9-13(18)12(17)8-14(15)19/h8-9,11H,3-7,10H2,1-2H3", "smiles": "O=C(OCCC(CC)CCC)COC1=CC(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3240375, "pref_name": "PENTAFLUOROPROPIONALDEHYDE", "inchikey": "IRPGOXJVTQTAAN-UHFFFAOYSA-N", "inchi": "InChI=1/C3HF5O/c4-2(5,1-9)3(6,7)8/h1H", "smiles": "O=CC(F)(F)C(F)(F)F"}, {"compound_id": 3221759, "pref_name": "(2-CARBOXYLATOPHENYL)PHENYLIODONIUM", "inchikey": "LUGVQQXOGHCZNN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9IO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H", "smiles": "O=C([O-])C=1C=CC=CC1[I+]C=2C=CC=CC2"}, {"compound_id": 3213282, "pref_name": "3-CHLORO-2-METHYLPROPENE", "inchikey": "OHXAOPZTJOUYKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3", "smiles": "CC(=C)CCl"}, {"compound_id": 3210768, "pref_name": "N-(AMINOMETHOXYMETHYLPHENYL)BENZAMIDE", "inchikey": "UFTCHYBODVRXGY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16N2O2/c1-19-14(16)12-9-5-6-10-13(12)17-15(18)11-7-3-2-4-8-11/h2-10,14H,16H2,1H3,(H,17,18)", "smiles": "O=C(NC=1C=CC=CC1C(OC)N)C=2C=CC=CC2"}, {"compound_id": 3232417, "pref_name": "UNDECYLBENZENE SULFONIC ACID", "inchikey": "UCDCOJNNUVYFKJ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O"}, {"compound_id": 3457208, "pref_name": "(S)-PROPYL 2-(3-(2,4-DICHLOROPHENYL)ACRYLAMIDO)-4-METHYLPENTANOATE", "inchikey": "ZPSWZNSJUBBMPO-BVBGJJFLSA-N", "inchi": "InChI=1S/C18H23Cl2NO3/c1-4-9-24-18(23)16(10-12(2)3)21-17(22)8-6-13-5-7-14(19)11-15(13)20/h5-8,11-12,16H,4,9-10H2,1-3H3,(H,21,22)/b8-6+/t16-/m0/s1", "smiles": "CCCOC(=O)[C@H](CC(C)C)NC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3235128, "pref_name": "CHLORNAPHAZINE", "inchikey": "XCDXSSFOJZZGQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15Cl2N/c15-7-9-17(10-8-16)14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11H,7-10H2", "smiles": "ClCCN(CCCl)c1cc2c(cccc2)cc1"}, {"compound_id": 3223731, "pref_name": "2-AMINOBENZENEMETHANOL", "inchikey": "VYFOAVADNIHPTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2", "smiles": "Nc1ccccc1CO"}, {"compound_id": 3447062, "pref_name": "2,4-DIHYDROXY-7-METHOXY-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "GDNZNIJPBQATCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3", "smiles": "COc1ccc2N(O)C(=O)C(O)Oc2c1"}, {"compound_id": 3254200, "pref_name": "3-CHLORO-2-METHYLANILINE", "inchikey": "ZUVPLKVDZNDZCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3", "smiles": "Cc1c(cccc1Cl)N"}, {"compound_id": 2318706, "pref_name": "MEQUINOL", "inchikey": "NWVVVBRKAWDGAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3", "smiles": "COc1ccc(O)cc1"}, {"compound_id": 3242682, "pref_name": "N-(2-(DIMETHYLAMINO)ETHYL)ACRYLAMIDE", "inchikey": "WDQKICIMIPUDBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O/c1-4-7(10)8-5-6-9(2)3/h4H,1,5-6H2,2-3H3,(H,8,10)", "smiles": "CN(C)CCNC(=O)C=C"}, {"compound_id": 3431025, "pref_name": "(S)-DHPA", "inchikey": "GSLQFBVNOFBPRJ-YFKPBYRVSA-N", "inchi": "InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(15)2-14/h3-5,14-15H,1-2H2,(H2,9,10,11)/t5-/m0/s1", "smiles": "Nc1ncnc2c1ncn2C[C@H](O)CO"}, {"compound_id": 3430740, "pref_name": "1,4-DIHYDRO-1-(4-FLUOROPHENYL)-7-(8-(4-METHOXYBENZYL)-3,4,5,6,7,8-HEXAHYDROISOQUINOLIN-2(1H)-YL)-6-NITRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "ONVZWNVAUIFNBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H30FN3O6/c1-43-24-12-6-20(7-13-24)16-28-25-5-3-2-4-21(25)14-15-35(28)30-18-29-26(17-31(30)37(41)42)32(38)27(33(39)40)19-36(29)23-10-8-22(34)9-11-23/h6-13,17-19,28H,2-5,14-16H2,1H3,(H,39,40)", "smiles": "COc1ccc(CC2N(CCC3=C2CCCC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4[N+](=O)[O-])c6ccc(F)cc6)cc1"}, {"compound_id": 3222092, "pref_name": "3-METHYL-4-(4-METHOXYPHENYL)-3-BUTEN-2-ONE", "inchikey": "XPZPSZIJTDXAGU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O2/c1-9(10(2)13)8-11-4-6-12(14-3)7-5-11/h4-8H,1-3H3", "smiles": "O=C(C(=CC1=CC=C(OC)C=C1)C)C"}, {"compound_id": 3443650, "pref_name": "4-CYANO-1-(4-(2-FLUOROPHENYL)PIPERAZIN-YL)-2-[2-(4-(2-FLUOROPHENYL)PIPERAZIN-YL)ETHYL]-3-METHYL PYRIDO[1,2-A]BENZIMIDAZOLE-8-CARBOXYLIC ACID", "inchikey": "ZZDXAPZCKZRPAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H35F2N7O2/c1-24-26(12-13-41-14-16-42(17-15-41)31-8-4-2-6-28(31)37)35(44-20-18-43(19-21-44)32-9-5-3-7-29(32)38)45-33-22-25(36(46)47)10-11-30(33)40-34(45)27(24)23-39/h2-11,22H,12-21H2,1H3,(H,46,47)", "smiles": "Cc1c(CCN2CCN(CC2)c3ccccc3F)c(N4CCN(CC4)c5ccccc5F)n6c7cc(ccc7nc6c1C#N)C(=O)O"}, {"compound_id": 3224403, "pref_name": "FLUTOLANIL", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)", "smiles": "CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1"}, {"compound_id": 2324299, "pref_name": "NAVAFENTEROL", "inchikey": "ZNKWRAKPQQZLNX-ZDQHWEPJSA-N", "inchi": "InChI=1S/C38H42N6O6S2/c1-43(25-8-10-26(11-9-25)50-37(48)38(49,33-5-2-19-51-33)34-6-3-20-52-34)17-4-18-44-30-14-7-24(21-29(30)41-42-44)22-39-23-32(46)27-12-15-31(45)36-28(27)13-16-35(47)40-36/h2-3,5-7,12-16,19-21,25-26,32,39,45-46,49H,4,8-11,17-18,22-23H2,1H3,(H,40,47)/t25-,26-,32-/m0/s1", "smiles": "CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc21)[C@H]1CC[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)CC1"}, {"compound_id": 3441597, "pref_name": "(Z)-13-(4-CHLOROBENZYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "XHLDCQFSHCDMNU-GFMRDNFCSA-N", "inchi": "InChI=1S/C21H31ClN2O2/c22-19-13-11-18(12-14-19)17-26-24-20-9-7-5-3-1-2-4-6-8-10-21(25)23-16-15-20/h11-14H,1-10,15-17H2,(H,23,25)/b24-20-", "smiles": "Clc1ccc(CO\\N=C/2\\CCCCCCCCCCC(=O)NCC2)cc1"}, {"compound_id": 3221421, "pref_name": "3-AMINO-2-OXAZOLIDINONE", "inchikey": "KYCJNIUHWNJNCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2O2/c4-5-1-2-7-3(5)6/h1-2,4H2", "smiles": "C1COC(=O)N1N"}, {"compound_id": 3459278, "pref_name": "ISO-PROPYL-4-(1-ALLYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-AMINO-5,10-DIOXO-5,10-DIHYDRO-4H-BENZO[G]CHROMENE-3-CARBOXYLATE", "inchikey": "YPUHPIIAADDTKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24N2O6/c1-4-13-31-20-12-8-5-9-16(20)14-19(28(31)34)21-22-24(32)17-10-6-7-11-18(17)25(33)26(22)37-27(30)23(21)29(35)36-15(2)3/h4-12,14-15,21H,1,13,30H2,2-3H3", "smiles": "CC(C)OC(=O)C1=C(N)OC2=C(C1C3=Cc4ccccc4N(CC=C)C3=O)C(=O)c5ccccc5C2=O"}, {"compound_id": 3259739, "pref_name": "ALLOPUMILIOTOXIN", "inchikey": "LWXKAVPXEDNHLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3", "smiles": "CCCCC(C)C=C1CN2CCCC2C(C)(O)C1O"}, {"compound_id": 3222622, "pref_name": "[3-(ALLYLOXY)-2-HYDROXYPROPYL]GUANIDINE", "inchikey": "GAUBBDJSGNOAHW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15N3O2/c1-2-3-12-5-6(11)4-10-7(8)9/h2,6,11H,1,3-5H2,(H4,8,9,10)", "smiles": "N=C(N)NCC(O)COCC=C"}, {"compound_id": 3429484, "pref_name": "((1S)-5-{3-[2-PROPYL-4-(TRIFLUOROMETHYL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "UJRNVHVWFAPHHZ-KRWDZBQOSA-N", "inchi": "InChI=1S/C24H27F3O4/c1-2-4-18-13-19(24(25,26)27)7-10-22(18)31-12-3-11-30-20-8-9-21-16(14-20)5-6-17(21)15-23(28)29/h7-10,13-14,17H,2-6,11-12,15H2,1H3,(H,28,29)/t17-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)C(F)(F)F"}, {"compound_id": 3244853, "pref_name": "2,5,6-TRIAMINO-4(1H)-PYRIMIDINONE SULFATE (1:1)", "inchikey": "RSKNEEODWFLVFF-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7N5O.H2O4S/c5-1-2(6)8-4(7)9-3(1)10;1-5(2,3)4/h5H2,(H5,6,7,8,9,10);(H2,1,2,3,4)", "smiles": "Nc1nc(N)c(N)c(O)n1.OS(=O)(=O)O"}, {"compound_id": 3226305, "pref_name": "1,3,5-TRIAZINE-2,4-DIAMINE, 6-[2-(2-UNDECYL-1H-IMIDAZOL-1-YL)ETHYL]-", "inchikey": "QZDGTFKTHGKXEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33N7/c1-2-3-4-5-6-7-8-9-10-11-17-22-13-15-26(17)14-12-16-23-18(20)25-19(21)24-16/h13,15H,2-12,14H2,1H3,(H4,20,21,23,24,25)", "smiles": "CCCCCCCCCCCc1nccn1CCc1nc(N)nc(N)n1"}, {"compound_id": 2126241, "pref_name": "CHOLINE CHLORIDE", "inchikey": "SGMZJAMFUVOLNK-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1", "smiles": "C[N+](C)(C)CCO.[Cl-]"}, {"compound_id": 2320067, "pref_name": "KRYPTON", "inchikey": "DNNSSWSSYDEUBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/Kr", "smiles": "[Kr]"}, {"compound_id": 3427564, "pref_name": "3-{4-[5-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-[1,2,4]OXADIAZOL-3-YLMETHOXY]-PHENYL}-2-ISOPROPOXY-PROPIONIC ACID ", "inchikey": "POVZJFCCQNWRJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20F6N2O5/c1-12(2)35-18(21(32)33)7-13-3-5-17(6-4-13)34-11-19-30-20(36-31-19)14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h3-6,8-10,12,18H,7,11H2,1-2H3,(H,32,33)", "smiles": "CC(C)OC(Cc1ccc(OCc2noc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc1)C(=O)O"}, {"compound_id": 2125046, "pref_name": "PREDNICARBATE", "inchikey": "FNPXMHRZILFCKX-KAJVQRHHSA-N", "inchi": "InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1", "smiles": "CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3215462, "pref_name": "PENICILLIN V HYDRABAMINE", "inchikey": "XGIHQYAWBCFNPY-XJPBEKSPSA-N", "inchi": "InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/t37?,38?,39-,40-,41+,42+/m0/s1", "smiles": "CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@]23C)CNCCNC[C@]4(C)CCC[C@@]5(C)C4CCc6cc(ccc56)C(C)C)c1.CC7(C)SC8C(NC(=O)COc9ccccc9)C(=O)N8C7C(O)=O"}, {"compound_id": 3219509, "pref_name": "3-CHLORO-5-HEXYL-3-METHYLDIHYDROFURAN-2(3H)-ONE", "inchikey": "DEEWWKCLWPGBBC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H19ClO2/c1-3-4-5-6-7-9-8-11(2,12)10(13)14-9/h9H,3-8H2,1-2H3", "smiles": "O=C1OC(CCCCCC)CC1(Cl)C"}, {"compound_id": 3427012, "pref_name": "(E)-1-(3,4-DIMETHOXYPHENYL)-3-(4-METHOXYPHENYL)-PROPENONE ", "inchikey": "OOINNLCMWQHXGE-ONNFQVAWSA-N", "inchi": "InChI=1S/C18H18O4/c1-20-15-8-6-14(7-9-15)16(19)10-4-13-5-11-17(21-2)18(12-13)22-3/h4-12H,1-3H3/b10-4+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccc(OC)c(OC)c2"}, {"compound_id": 3251511, "pref_name": "3-[(4-CHLOROBENZOYL)AMINO]PROPANOIC ACID", "inchikey": "ZCGLNFAUVVHTQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14)", "smiles": "C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl"}, {"compound_id": 3241968, "pref_name": "PIGMENT YELLOW 110", "inchikey": "QRFIXNBFUBOBTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H6Cl8N4O2/c23-11-7-9(13(25)17(29)15(11)27)21(35)33-19(7)31-5-1-2-6(4-3-5)32-20-8-10(22(36)34-20)14(26)18(30)16(28)12(8)24/h1-4H,(H,31,33,35)(H,32,34,36)", "smiles": "Clc1c(Cl)c(Cl)c(Cl)c2c1C(=O)N=C2Nc1ccc(NC2=NC(=O)c3c2c(Cl)c(Cl)c(Cl)c3Cl)cc1"}, {"compound_id": 3211380, "pref_name": "2-OXETANONE, 3,3-DIMETHYL-4-(1-METHYLETHYLIDENE)- (9CI)", "inchikey": "OKAAPXFKYOTAEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-5(2)6-8(3,4)7(9)10-6/h1-4H3", "smiles": "CC(=C1OC(=O)C1(C)C)C"}, {"compound_id": 3226371, "pref_name": "3-HYDROXY-2,2-DIMETHYL-N-PROPYLPROPANAMIDE", "inchikey": "PLXAWTRZKLDSEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO2/c1-4-5-9-7(11)8(2,3)6-10/h10H,4-6H2,1-3H3,(H,9,11)", "smiles": "CCCNC(=O)C(C)(C)CO"}, {"compound_id": 3229611, "pref_name": "CIHEPTOLANE", "inchikey": "QZYFQEXKWXCXJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO2/c1-21(2)13-17-14-22-20(23-17)18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,17H,11-14H2,1-2H3", "smiles": "CN(C)CC1COC2(O1)c3ccccc3CCc4ccccc24"}, {"compound_id": 3242693, "pref_name": "[(OCTYLOXY)METHYL]OXIRANE", "inchikey": "HRWYHCYGVIJOEC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-2-3-4-5-6-7-8-12-9-11-10-13-11/h11H,2-10H2,1H3", "smiles": "O(CCCCCCCC)CC1OC1"}, {"compound_id": 3261972, "pref_name": "1-AZIRIDINEPROPIONIC ACID, METHYL ESTER", "inchikey": "IKMSGGHCWBSOOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c1-9-6(8)2-3-7-4-5-7/h2-5H2,1H3", "smiles": "COC(=O)CCN1CC1"}, {"compound_id": 3238517, "pref_name": "4-METHYLOXYBENZYL CHLORIDE", "inchikey": "MOHYOXXOKFQHDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3", "smiles": "COc1ccc(CCl)cc1"}, {"compound_id": 3232441, "pref_name": "CIAPILOME", "inchikey": "WMJNWYCBXNTPQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N4O2/c1-5(12)10-11-3-6(2-8)7(13)9-4-11/h3-4H,1H3,(H,10,12)", "smiles": "CC(=O)NN1C=NC(=O)C(=C1)C#N"}, {"compound_id": 3213095, "pref_name": "DISODIUM 2,2,3,3,4,4,5,5,6,6,7,7-DODECAFLUOROHEPTYL PHOSPHATE", "inchikey": "ZBVFRKIRSUMGIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5F12O4P/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-23-24(20,21)22/h2H,1H2,(H2,20,21,22)", "smiles": "[Na+].[Na+].OP(O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3249106, "pref_name": "[[(METHYLDODECYL)OXY]METHYL]OXIRANE", "inchikey": "DMNXKBLMZAAHJP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-15(2)17-13-16-14-18-16/h15-16H,3-14H2,1-2H3", "smiles": "O(CC1OC1)C(C)CCCCCCCCCCC"}, {"compound_id": 3432972, "pref_name": "ISOPROPYL ISOTHIOCYANATE", "inchikey": "VHBFEIBMZHEWSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3", "smiles": "CC(C)N=C=S"}, {"compound_id": 3195301, "pref_name": "4-METHOXY-2,3,6-TRIMETHYLBENZALDEHYDE", "inchikey": "BTOFIDLWQJCUJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-7-5-11(13-4)9(3)8(2)10(7)6-12/h5-6H,1-4H3", "smiles": "COc1cc(C)c(C=O)c(C)c1C"}, {"compound_id": 3244111, "pref_name": "BENZENESULFONIC ACID, 2,4-DIAMINO-5-METHYL-", "inchikey": "XAQCYASNAMYTQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O3S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,8-9H2,1H3,(H,10,11,12)", "smiles": "Cc1cc(c(N)cc1N)S(=O)(=O)O"}, {"compound_id": 3454639, "pref_name": "4-(4-BROMOPHENYL)-1,2-DIETHYL-1,2,4-TRIAZOLIDINE-3,5-DIONE", "inchikey": "GNJNUIHMDCDQPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14BrN3O2/c1-3-14-11(17)16(12(18)15(14)4-2)10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3", "smiles": "CCN1N(CC)C(=O)N(C1=O)c2ccc(Br)cc2"}, {"compound_id": 3251796, "pref_name": "1-DOCOSYL-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID", "inchikey": "NSLDDIQOCNOPTR-UHFFFAOYSA-N", "inchi": "InChI=1/C27H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-24-25(27(30)31)23-26(28)29/h25H,2-24H2,1H3,(H,30,31)", "smiles": "O=C1N(CCCCCCCCCCCCCCCCCCCCCC)CC(C(=O)O)C1"}, {"compound_id": 3247818, "pref_name": "1,6-HEXANEDIAMINE, N,N'-BIS(3-PHENYL-2-PROPENYLIDENE)-", "inchikey": "ATPFMBHTMKBVLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2/c1(9-19-25-21-11-17-23-13-5-3-6-14-23)2-10-20-26-22-12-18-24-15-7-4-8-16-24/h3-8,11-18,21-22H,1-2,9-10,19-20H2/b17-11+,18-12+,25-21+,26-22+", "smiles": "C(CCCN=C/C=C/c1ccccc1)CCN=C/C=C/c1ccccc1"}, {"compound_id": 3429829, "pref_name": "5-ETHOXY-8-CHLORO-7-METHYL-1,4-NAPHTHOQUINONE ", "inchikey": "ASMYVNFTMRRXSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClO3/c1-3-17-10-6-7(2)13(14)12-9(16)5-4-8(15)11(10)12/h4-6H,3H2,1-2H3", "smiles": "CCOc1cc(C)c(Cl)c2C(=O)C=CC(=O)c12"}, {"compound_id": 3436619, "pref_name": "N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(2,7,8-TRIMETHYLQUINOLINE-4-YL)HYDRAZINE", "inchikey": "XKUARKIISXYPLI-MSVDJFRMSA-N", "inchi": "InChI=1S/C34H41N3O5/c1-19-7-13-26-29(17-21(3)36-30(26)22(19)4)37-35-18-24-9-11-25(12-10-24)38-31-23(5)28-14-8-20(2)27-15-16-33(6)40-32(39-31)34(27,28)42-41-33/h7,9-13,17-18,20,23,27-28,31-32H,8,14-16H2,1-6H3,(H,36,37)/b35-18+/t20-,23-,27+,28+,31+,32-,33-,34-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(\\C=N\\Nc4cc(C)nc5c(C)c(C)ccc45)cc3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3439333, "pref_name": "(3-(1H-BENZO[D]IMIDAZOL-2-YL)-5-(4-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-(PYRIDIN-4-YL)METHANONE", "inchikey": "QNESNGXDXVGZPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N5O2/c28-16-7-5-14(6-8-16)20-13-19(21-24-17-3-1-2-4-18(17)25-21)26-27(20)22(29)15-9-11-23-12-10-15/h1-12,20,28H,13H2,(H,24,25)", "smiles": "Oc1ccc(cc1)C2CC(=NN2C(=O)c3ccncc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3255331, "pref_name": "MC\u2010NFKR", "inchikey": "SFEHDORCXZBIOU-CFJCUTGNSA-N", "inchi": 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"InChI=1S/C18H18ClN3O/c1-21(2)10-11-22-17(13-6-4-3-5-7-13)20-16-9-8-14(19)12-15(16)18(22)23/h3-9,12H,10-11H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cc(Cl)ccc2N=C1c3ccccc3"}, {"compound_id": 2322062, "pref_name": "DOCOSAPENTAENOIC ACID", "inchikey": "YUFFSWGQGVEMMI-JLNKQSITSA-N", "inchi": "InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O"}, {"compound_id": 2124164, "pref_name": "HEXYLCAINE HYDROCHLORIDE", "inchikey": "MTFCPNHRBINLRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2.ClH/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14;/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3;1H", "smiles": "CC(CNC1CCCCC1)OC(=O)c1ccccc1.Cl"}, {"compound_id": 3202531, "pref_name": "4-(1H-TETRAZOL-5-YL)-1-TETRAZENE-1-CARBOXAMIDINE", "inchikey": "HACNVSXKTGSSTA-UHFFFAOYSA-N", "inchi": "InChI=1/C2H6N10/c3-1(4)5-9-10-6-2-7-11-12-8-2/h(H4,3,4,5,10)(H2,6,7,8,9,11,12)", "smiles": "NC(=N)N=NNNc1nnnn1"}, {"compound_id": 3203298, "pref_name": "4-[(2,4-DINITROPHENYL)AZO]-3-HYDROXY-N-PHENYLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "IXVZAOJDLOSZQG-UHFFFAOYSA-N", "inchi": "InChI=1/C23H15N5O6/c29-22-18(23(30)24-15-7-2-1-3-8-15)12-14-6-4-5-9-17(14)21(22)26-25-19-11-10-16(27(31)32)13-20(19)28(33)34/h1-13,29H,(H,24,30)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC4=CC=C(C=C4[N+](=O)[O-])[N+](=O)[O-])=C2O"}, {"compound_id": 3204745, "pref_name": "3H-PYRAZOL-3-IMINE, 2,4-DIHYDRO-5-METHYL-2-PHENYL-", "inchikey": "VOQQGERWJRIHIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3", "smiles": "CC1=NN(C(=N)C1)c1ccccc1"}, {"compound_id": 3201353, "pref_name": "DIETHYL CHLOROMALONATE", "inchikey": "WLWCQKMQYZFTDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11ClO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(Cl)C(=O)OCC"}, {"compound_id": 3439215, "pref_name": "2-(2,4-DICHLORO-PHENYL)-3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-5-(4-PYRIDIN-2-YL-PIPERAZIN-1-YLMETHYL)-THIAZOLIDIN-4-ONE", "inchikey": "MXBBIXMSZWRKRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H37Cl2N9O4S/c1-24-20-35(52)55-32-22-28(12-14-29(24)32)54-40-46-38(45-39(47-40)48(2)3)44-26-8-10-27(11-9-26)51-36(53)33(56-37(51)30-13-7-25(41)21-31(30)42)23-49-16-18-50(19-17-49)34-6-4-5-15-43-34/h4-15,20-22,33,37H,16-19,23H2,1-3H3,(H,44,45,46,47)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SC(CN4CCN(CC4)c5ccccn5)C3=O)c6ccc(Cl)cc6Cl)nc(Oc7ccc8C(=CC(=O)Oc8c7)C)n1"}, {"compound_id": 3432423, "pref_name": "N-SINAPOYL SEROTONIN", "inchikey": "ADXYVJDZSILCMZ-ZZXKWVIFSA-N", "inchi": "InChI=1S/C21H22N2O5/c1-27-18-9-13(10-19(28-2)21(18)26)3-6-20(25)22-8-7-14-12-23-17-5-4-15(24)11-16(14)17/h3-6,9-12,23-24,26H,7-8H2,1-2H3,(H,22,25)/b6-3+", "smiles": "COc1cc(\\C=C\\C(=O)NCCc2c[nH]c3ccc(O)cc23)cc(OC)c1O"}, {"compound_id": 2324048, "pref_name": "ICOSAPENT", "inchikey": "JAZBEHYOTPTENJ-JLNKQSITSA-N", "inchi": "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O"}, {"compound_id": 3237391, "pref_name": "1-(4-CHLOROPHENYL)CYCLOHEXANECARBONITRILE", "inchikey": "OSHOYPXOCQTDGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClN/c14-12-6-4-11(5-7-12)13(10-15)8-2-1-3-9-13/h4-7H,1-3,8-9H2", "smiles": "Clc1ccc(cc1)C1(CCCCC1)C#N"}, {"compound_id": 3445636, "pref_name": "8-AMINO-7-PHENYL-7,11-DIHYDRO-10H-PYRIMIDO[5',4':5,6]PYRANO[3,2-H]QUINOLIN-10-ONE", "inchikey": "SJNWZVRDFRCBQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N4O2/c21-18-15-14(11-5-2-1-3-6-11)13-9-8-12-7-4-10-22-16(12)17(13)26-19(15)24-20(25)23-18/h1-10,14H,(H3,21,23,24,25)", "smiles": "NC1=NC(=O)NC2=C1C(c3ccccc3)c4ccc5cccnc5c4O2"}, {"compound_id": 3220530, "pref_name": "DIISOTRIDECYL PHENYL PHOSPHITE", "inchikey": "ZCEURBBJHMJEOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H59O3P/c1-30(2)24-18-13-9-5-7-11-15-22-28-33-36(35-32-26-20-17-21-27-32)34-29-23-16-12-8-6-10-14-19-25-31(3)4/h17,20-21,26-27,30-31H,5-16,18-19,22-25,28-29H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)Oc1ccccc1"}, {"compound_id": 3437109, "pref_name": "2-(N-(2-ETHYLPHENYL)-2-OXOPROPANAMIDO)BENZOIC ACID", "inchikey": "CXIULKSPKQALTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO4/c1-3-13-8-4-6-10-15(13)19(17(21)12(2)20)16-11-7-5-9-14(16)18(22)23/h4-11H,3H2,1-2H3,(H,22,23)", "smiles": "CCc1ccccc1N(C(=O)C(=O)C)c2ccccc2C(=O)O"}, {"compound_id": 3458350, "pref_name": "4-{3-[4-(4-PROPOXY-BENZYL)-PIPERIZIN-1-YL]-PROPOXY}-7-METHOXY-3-PHENYL-2H-CHROMEN-2-ONE", "inchikey": "LWSNVLCQDVTLTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H38N2O5/c1-3-21-38-27-12-10-25(11-13-27)24-35-19-17-34(18-20-35)16-7-22-39-32-29-15-14-28(37-2)23-30(29)40-33(36)31(32)26-8-5-4-6-9-26/h4-6,8-15,23H,3,7,16-22,24H2,1-2H3", "smiles": "CCCOc1ccc(CN2CCN(CCCOC3=C(C(=O)Oc4cc(OC)ccc34)c5ccccc5)CC2)cc1"}, {"compound_id": 2320713, "pref_name": "DIPRAGLURANT", "inchikey": "LZXMUJCJAWVHPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12FN3/c17-13-8-9-16-19-15(12-20(16)11-13)7-2-1-5-14-6-3-4-10-18-14/h3-4,6,8-12H,2,7H2", "smiles": "Fc1ccc2nc(CCC#Cc3ccccn3)cn2c1"}, {"compound_id": 3453142, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-6-METHOXY(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-FLUOROPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "ZMFRSOONWKHUSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30ClFN4O4/c1-5-40-29(38)26-24(20-13-16-12-19(39-4)10-11-21(16)34-27(20)31)25-22(14-30(2,3)15-23(25)37)36(28(26)33)35-18-8-6-17(32)7-9-18/h6-13,24,35H,5,14-15,33H2,1-4H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(F)cc2)C3=C(C1c4cc5cc(OC)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3426981, "pref_name": "(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-BIS(ACETYLOXY)-9-(2,3-DIHYDROXYPROPOXY)-1,11-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "HQWUXVBYISXWIJ-FSYQQGFESA-N", "inchi": "InChI=1S/C50H59NO16/c1-27-34(65-46(60)39(56)38(30-16-10-7-11-17-30)51-44(58)31-18-12-8-13-19-31)23-50(61)43(66-45(59)32-20-14-9-15-21-32)41-48(6,42(57)40(64-28(2)53)37(27)47(50,4)5)35(62-25-33(55)24-52)22-36-49(41,26-63-36)67-29(3)54/h7-21,33-36,38-43,52,55-57,61H,22-26H2,1-6H3,(H,51,58)/t33?,34-,35-,36+,38-,39+,40+,41-,42-,43-,48+,49-,50+/m0/s1", "smiles": "CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OCC(O)CO"}, {"compound_id": 3248536, "pref_name": "2,2-DIMETHYLPROPANE-1,3-DIYL DIBUTYRATE", "inchikey": "XLEBGGMRMNRYRT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O4/c1-5-7-11(14)16-9-13(3,4)10-17-12(15)8-6-2/h5-10H2,1-4H3", "smiles": "O=C(OCC(C)(C)COC(=O)CCC)CCC"}, {"compound_id": 3446788, "pref_name": "ETHYL N,N'-SULFENYL-BIS[2-(4-CHLOROPHENOXYPHENOXY)ETHYL CARBAMATE]", "inchikey": "BHQDDZSSZYZENN-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34Cl2N2O8S/c1-3-41-33(39)37(21-23-43-27-13-17-31(18-14-27)45-29-9-5-25(35)6-10-29)47-38(34(40)42-4-2)22-24-44-28-15-19-32(20-16-28)46-30-11-7-26(36)8-12-30/h5-20H,3-4,21-24H2,1-2H3", "smiles": "CCOC(=O)N(CCOc1ccc(Oc2ccc(Cl)cc2)cc1)SN(CCOc3ccc(Oc4ccc(Cl)cc4)cc3)C(=O)OCC"}, {"compound_id": 3247014, "pref_name": "DIHYDROABIETYL ALCOHOL", "inchikey": "FLMIYUXOBAUKJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14-15,17-18,21H,5-11,13H2,1-4H3", "smiles": "CC(C)C1CCC2C(CCC3C(C)(CO)CCCC23C)=C1"}, {"compound_id": 3240829, "pref_name": "SODIUM 2,5-DICHLOROPHENYL-N-NITROSOAMIDE", "inchikey": "WAKVBBFVJLUCDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2N2O/c7-4-1-2-5(8)6(3-4)9-10-11/h1-3H,(H,9,11)", "smiles": "[Na+].Clc1ccc(Cl)c([N-]N=O)c1"}, {"compound_id": 3438349, "pref_name": "3-METHYL-1,5-DIPHENYL-4-(1-PHENYL-3-(4-METHYL PHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-1H-PYRAZOLE", "inchikey": "HSEOCLANVRDESW-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H28N4/c1-23-18-20-25(21-19-23)29-22-30(35(34-29)27-14-8-4-9-15-27)31-24(2)33-36(28-16-10-5-11-17-28)32(31)26-12-6-3-7-13-26/h3-21,30H,22H2,1-2H3", "smiles": "Cc1ccc(cc1)C2=NN(C(C2)c3c(C)nn(c4ccccc4)c3c5ccccc5)c6ccccc6"}, {"compound_id": 3248431, "pref_name": "BENZAMIDE, N-(9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-1-ANTHRACENYL)-", "inchikey": "JTXHDKYIXSLUNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13NO4/c23-16-11-10-15(22-21(26)12-6-2-1-3-7-12)17-18(16)20(25)14-9-5-4-8-13(14)19(17)24/h1-11,23H,(H,22,26)", "smiles": "Oc1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3201622, "pref_name": "HEXANEDIOIC ACID, OCTADECYL ESTER", "inchikey": "ABXNBKQSDWIZQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-24(27)21-18-17-20-23(25)26/h2-22H2,1H3,(H,25,26)", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)O"}, {"compound_id": 3219472, "pref_name": "2-NAPHTHYL A-D-GLUCOPYRANOSIDE", "inchikey": "MWHKPYATGMFFPI-LJIZCISZSA-N", "inchi": "InChI=1/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2", "smiles": "OC[C@H]1O[C@H](Oc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3222017, "pref_name": "EGLUMINE", "inchikey": "IKXCHOUDIPZROZ-LXGUWJNJSA-N", "inchi": "InChI=1S/C8H19NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h5-14H,2-4H2,1H3/t5-,6+,7+,8+/m0/s1", "smiles": "CCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3202129, "pref_name": "3-NITROQUINOLIN-4-OL", "inchikey": "ZWISCKSGNCMAQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O3/c12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14/h1-5H,(H,10,12)", "smiles": "O=N(=O)c1c[nH]c2c(c1=O)cccc2"}, {"compound_id": 3223860, "pref_name": "2-(4-METHYLPHENOXY)-1-(2-PHENYLETHOXY)ETHANOL", "inchikey": "DHQFANPUVQZDMT-UHFFFAOYSA-N", "inchi": "InChI=1/C17H20O3/c1-14-7-9-16(10-8-14)20-13-17(18)19-12-11-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3", "smiles": "OC(OCCC=1C=CC=CC1)COC2=CC=C(C=C2)C"}, {"compound_id": 3195184, "pref_name": "CARBAMIC ACID, [4-[(4-ISOCYANATOPHENYL)METHYL]PHENYL]-, OXYDI-2,1-ETHANEDIYL ESTER", "inchikey": "ZHOZEBCEPVYWQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H30N4O7/c39-23-35-29-9-1-25(2-10-29)21-27-5-13-31(14-6-27)37-33(41)44-19-17-43-18-20-45-34(42)38-32-15-7-28(8-16-32)22-26-3-11-30(12-4-26)36-24-40/h1-16H,17-22H2,(H,37,41)(H,38,42)", "smiles": "O=C=Nc1ccc(Cc2ccc(NC(=O)OCCOCCOC(=O)Nc3ccc(Cc4ccc(cc4)N=C=O)cc3)cc2)cc1"}, {"compound_id": 3434611, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(2-METHYLPROPYLIDENE)-N'-NITROHYDRAZINECARBOXIMIDAMIDE", "inchikey": "KGNVEWYJKPTUQN-PJQLUOCWSA-N", "inchi": "InChI=1S/C11H15ClN6O2/c1-8(2)5-15-17(11(13)16-18(19)20)7-9-3-4-10(12)14-6-9/h3-6,8H,7H2,1-2H3,(H2,13,16)/b15-5+", "smiles": "CC(C)\\C=N\\N(Cc1ccc(Cl)nc1)\\C(=N\\[N+](=O)[O-])\\N"}, {"compound_id": 3237011, "pref_name": "1,3-PROPANEDIOL, 2,2-BIS[[(GAMMA-OMEGA-PERFLUORO-C10-20-ALKYL)THIO]METHYL] DERIVS., PHOSPHATES, AMMONIUM SALTS", "inchikey": "MCMGVEGOCBOROX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20F26O8P2S2/c22-10(23,12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)1-3-58-7-9(5-54-56(48,49)50,6-55-57(51,52)53)8-59-4-2-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h1-8H2,(H2,48,49,50)(H2,51,52,53)", "smiles": "OP(O)(=O)OCC(COP(O)(O)=O)(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2125175, "pref_name": "RIZATRIPTAN BENZOATE", "inchikey": "JPRXYLQNJJVCMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N5.C7H6O2/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;8-7(9)6-4-2-1-3-5-6/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1-5H,(H,8,9)", "smiles": "CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1"}, {"compound_id": 3449786, "pref_name": "ACETALDEHYDE O-3-(4-PHENOXYPHENOXY)PROPYL OXIME", "inchikey": "JXMULJQCEVPTNL-LPRJTOQXSA-N", "inchi": "InChI=1S/C17H19NO3/c1-2-18-20-14-6-13-19-15-9-11-17(12-10-15)21-16-7-4-3-5-8-16/h2-5,7-12H,6,13-14H2,1H3/b18-2+", "smiles": "C\\C=N\\OCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3196206, "pref_name": "3-BENZYLPYRIDINE", "inchikey": "UUCLVSDUMKMBSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-8,10H,9H2", "smiles": "C(c1ccccc1)c1cccnc1"}, {"compound_id": 3224021, "pref_name": "3,4-DIHYDRO-3,3,6,8-TETRAMETHYLNAPHTHALEN-1(2H)-ONE", "inchikey": "SHSYEGQDGZAMNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O/c1-9-5-10(2)13-11(6-9)7-14(3,4)8-12(13)15/h5-6H,7-8H2,1-4H3", "smiles": "Cc1cc2c(c(C)c1)C(=O)CC(C)(C)C2"}, {"compound_id": 3235258, "pref_name": "TRIS[4-[(3-METHYLPHENYL)AMINO]PHENYL]METHYLIUM SULPHATE (2:1)", "inchikey": "ZQXQKEKKCWMSEP-UHFFFAOYSA-L", "inchi": "InChI=1/2C40H37N3.H2O4S/c2*1-28-7-4-10-37(25-28)41-34-19-13-31(14-20-34)40(32-15-21-35(22-16-32)42-38-11-5-8-29(2)26-38)33-17-23-36(24-18-33)43-39-12-6-9-30(3)27-39;1-5(2,3)4/h2*4-27,40-43H,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "O=S(=O)([O-])[O-].C=1C=C(C=C(C1)C)NC2=CC=C(C=C2)[C+](C3=CC=C(C=C3)NC4=CC=CC(=C4)C)C5=CC=C(C=C5)NC6=CC=CC(=C6)C.C=1C=C(C=C(C1)C)NC2=CC=C(C=C2)[C+](C3=CC=C(C=C3)NC4=CC=CC(=C4)C)C5=CC=C(C=C5)NC6=CC=CC(=C6)C"}, {"compound_id": 3432863, "pref_name": "(Z)-5-(2-HYDROXYBENZYLIDENE)THIAZOLIDINE-2,4-DIONE ", "inchikey": "IZVVCHFDGJEVTB-YVMONPNESA-N", "inchi": "InChI=1S/C10H7NO3S/c12-7-4-2-1-3-6(7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5-", "smiles": "Oc1ccccc1\\C=C\\2/SC(=O)NC2=O"}, {"compound_id": 3450955, "pref_name": "1-(2-CHLOROPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "NIUNXXYMLCLITB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClNO3/c1-2-15(13-22-17-11-7-6-10-16(17)19)23-18(21)20-12-14-8-4-3-5-9-14/h3-11,15H,2,12-13H2,1H3,(H,20,21)", "smiles": "CCC(COc1ccccc1Cl)OC(=O)NCc2ccccc2"}, {"compound_id": 3237097, "pref_name": "ACETAMIDE, N-(2,4-DIMETHYL-5-NITROPHENYL)-", "inchikey": "LVADKDJSNQETBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3/c1-6-4-7(2)10(12(14)15)5-9(6)11-8(3)13/h4-5H,1-3H3,(H,11,13)", "smiles": "CC(=O)Nc1cc(c(C)cc1C)[N+](=O)[O-]"}, {"compound_id": 3240284, "pref_name": "4-HYDROXYMETHYL-2-IODOMETHYL-1,3-DIOXOLANE", "inchikey": "NEIPZWZQHXCYDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9IO3/c6-1-5-8-3-4(2-7)9-5/h4-5,7H,1-3H2", "smiles": "OCC1COC(CI)O1"}, {"compound_id": 3221582, "pref_name": "THIAZOLE, 4-BUTYL-5-METHYL-", "inchikey": "FOBITDGBIATDTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NS/c1-3-4-5-8-7(2)10-6-9-8/h6H,3-5H2,1-2H3", "smiles": "CCCCc1ncsc1C"}, {"compound_id": 3235294, "pref_name": "DESCINOLONE", "inchikey": "DYCBAFABWCTLEN-PMVIMZBYSA-N", "inchi": "InChI=1S/C21H27FO5/c1-11(23)21(27)16(25)9-15-14-5-4-12-8-13(24)6-7-18(12,2)20(14,22)17(26)10-19(15,21)3/h6-8,14-17,25-27H,4-5,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21+/m0/s1", "smiles": "CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C"}, {"compound_id": 3220906, "pref_name": "DISODIUM 7-HYDROXY-8-[[4-[1-[4-[(4-HYDROXYPHENYL)AZO]PHENYL]CYCLOHEXYL]PHENYL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "VNENWQQVIWFWHW-UHFFFAOYSA-L", "inchi": "InChI=1/C34H30N4O8S2.2Na/c39-28-15-13-27(14-16-28)36-35-25-9-5-23(6-10-25)34(18-2-1-3-19-34)24-7-11-26(12-8-24)37-38-33-30(40)17-4-22-20-29(47(41,42)43)21-31(32(22)33)48(44,45)46;;/h4-17,20-21,39-40H,1-3,18-19H2,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(O)C(N=NC3=CC=C(C=C3)C4(C5=CC=C(N=NC6=CC=C(O)C=C6)C=C5)CCCCC4)=C2C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3197781, "pref_name": "FMOC-L-CYSTEINE(ACETAMIDOMETHYL)\u00a0\u00a0", "inchikey": "CSMYOORPUGPKAP-IBGZPJMESA-N", "inchi": "InChI=1S/C21H22N2O5S/c1-13(24)22-12-29-11-19(20(25)26)23-21(27)28-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-12H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t19-/m0/s1", "smiles": "CC(=O)NCSC[C@H](NC(=O)OCC1c2ccccc2c3ccccc13)C(O)=O"}, {"compound_id": 3459731, "pref_name": "3,3'-(1,4-PHENYLENEBIS(METHYLENE))BIS(1-PROPYL-BENZIMIDAZOLIUM)DICHLORIDE", "inchikey": "JGNTTYFVOWVBOP-UHFFFAOYSA-L", "inchi": "InChI=1S/C28H32N4.2ClH/c1-3-17-29-21-31(27-11-7-5-9-25(27)29)19-23-13-15-24(16-14-23)20-32-22-30(18-4-2)26-10-6-8-12-28(26)32;;/h5-16,21-22H,3-4,17-20H2,1-2H3;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].CCCn1c[n+](Cc2ccc(C[n+]3cn(CCC)c4ccccc34)cc2)c5ccccc15"}, {"compound_id": 3441623, "pref_name": "2-(5-ETHYL-1-METHYL-1H-PYRAZOL-3-YL)-5-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,3,4-OXADIAZOLE", "inchikey": "VUQYDPTUEMAMFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N6OS/c1-4-7-5-8(15-17(7)3)10-13-14-11(18-10)9-6(2)12-16-19-9/h5H,4H2,1-3H3", "smiles": "CCc1cc(nn1C)c2oc(nn2)c3snnc3C"}, {"compound_id": 3431252, "pref_name": "2-(2''-METHOXYPHENYL)-4-(3'-HYDROXYPHENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPINE ", "inchikey": "PVYNAGGLIAVILG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO2S/c1-25-20-11-4-2-9-17(20)22-14-19(15-7-6-8-16(24)13-15)23-18-10-3-5-12-21(18)26-22/h2-13,22,24H,14H2,1H3", "smiles": "COc1ccccc1C2CC(=Nc3ccccc3S2)c4cccc(O)c4"}, {"compound_id": 2319493, "pref_name": "SERIDOPIDINE", "inchikey": "PHRDGRSMZPOCAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20FNO2S/c1-3-16-6-4-11(5-7-16)12-8-13(15)10-14(9-12)19(2,17)18/h8-11H,3-7H2,1-2H3", "smiles": "CCN1CCC(c2cc(F)cc(S(C)(=O)=O)c2)CC1"}, {"compound_id": 3445825, "pref_name": "4-FLUOROBENZOIC ACID[(3-FLUOROPHENYL)METHYLENE]HYDRAZIDE", "inchikey": "DNEXZPKHBVNOLZ-RQZCQDPDSA-N", "inchi": "InChI=1S/C14H10F2N2O/c15-12-6-4-11(5-7-12)14(19)18-17-9-10-2-1-3-13(16)8-10/h1-9H,(H,18,19)/b17-9+", "smiles": "Fc1ccc(cc1)C(=O)N\\N=C\\c2cccc(F)c2"}, {"compound_id": 3440160, "pref_name": "3-(PHENYL)-5-(4-METHYLPHENYL)AMINO-6-(4-METHYLPHENYL)THIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "CTTDDUOFMMYZGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4OS2/c1-16-8-12-18(13-9-16)26-24-27-22-21(23(30)29(24)20-14-10-17(2)11-15-20)32-25(31)28(22)19-6-4-3-5-7-19/h3-15H,1-2H3,(H,26,27)", "smiles": "Cc1ccc(NC2=NC3=C(SC(=S)N3c4ccccc4)C(=O)N2c5ccc(C)cc5)cc1"}, {"compound_id": 3122911, "pref_name": "TOVORAFENIB", "inchikey": "VWMJHAFYPMOMGF-ZCFIWIBFSA-N", "inchi": "InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1", "smiles": "C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1"}, {"compound_id": 3451864, "pref_name": "2-(3-HYDROXY-4-METHOXYPHENYL)-3-(2-PIPERAZIN-1-YLETHYL)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "KBZIJBSYZWNYEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3O3S/c1-22-14-3-2-12(10-13(14)20)16-19(15(21)11-23-16)9-8-18-6-4-17-5-7-18/h2-3,10,16-17,20H,4-9,11H2,1H3", "smiles": "COc1ccc(cc1O)C2SCC(=O)N2CCN3CCNCC3"}, {"compound_id": 3203689, "pref_name": "POTASSIUM PERFLUOROOCTANOATE", "inchikey": "WPDDXKNWUVLZMQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C8HF15O2.K/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);/q;+1/p-1", "smiles": "[K+].[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3460706, "pref_name": "3-(4-(5-(4-METHOXYPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "SGJTZYZKYORDPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H28N4O3/c1-44-30-22-18-26(19-23-30)34-24-33(25-10-4-2-5-11-25)39-41(34)36(42)28-16-20-29(21-17-28)40-35(27-12-6-3-7-13-27)38-32-15-9-8-14-31(32)37(40)43/h2-23,34H,24H2,1H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccccc6)c7ccccc7"}, {"compound_id": 3237890, "pref_name": "BENZENE, 1-(1-METHYLETHYL)-2,4-DINITRO-", "inchikey": "BAWGGSYXBBWRAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O4/c1-6(2)8-4-3-7(10(12)13)5-9(8)11(14)15/h3-6H,1-2H3", "smiles": "CC(C)c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3203929, "pref_name": "CALCIUM BIS(HYDROXYTOLUENESULPHONATE)", "inchikey": "MAFRHNZCKADQQI-UHFFFAOYSA-L", "inchi": "InChI=1/2C7H8O4S.Ca/c2*1-5-3-2-4-6(8)7(5)12(9,10)11;/h2*2-4,8H,1H3,(H,9,10,11);/q;;+2/p-2", "smiles": "[Ca+2].O=S(=O)([O-])C=1C(O)=CC=CC1C.O=S(=O)([O-])C=1C(O)=CC=CC1C"}, {"compound_id": 3233886, "pref_name": "TRIETHYLENE GLYCOL DIMETHYL ETHER", "inchikey": "YFNKIDBQEZZDLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3", "smiles": "COCCOCCOCCOC"}, {"compound_id": 3198335, "pref_name": "METHYLCARBAMOYL CHLORIDE", "inchikey": "GRRYSIXDUIAUGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4ClNO/c1-4-2(3)5/h1H3,(H,4,5)", "smiles": "CNC(=O)Cl"}, {"compound_id": 3244043, "pref_name": "N-(4-AMINO-3-BROMO-9,10-DIHYDRO-9,10-DIOXOANTHRYL)PROPIONAMIDE", "inchikey": "IJYAJCZEDGJGQT-UHFFFAOYSA-N", "inchi": "InChI=1/C17H13BrN2O3/c1-2-12(21)20-11-7-10(18)15(19)14-13(11)16(22)8-5-3-4-6-9(8)17(14)23/h3-7H,2,19H2,1H3,(H,20,21)", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC(Br)=C(N)C13)NC(=O)CC"}, {"compound_id": 2321613, "pref_name": "ISOPHENOXODIOL", "inchikey": "QCNUDDPWPNUALZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8-9,16-17H,7H2", "smiles": "Oc1ccc(C2=COc3cc(O)ccc3C2)cc1"}, {"compound_id": 3458586, "pref_name": "4-[6-(2-NAPHTHYL)-3-PHENYL-4-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "QUDAANDZEBHIHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H19F3N4O2S/c30-29(31,32)24-17-25(21-11-10-18-6-4-5-9-20(18)16-21)34-28-26(24)27(19-7-2-1-3-8-19)35-36(28)22-12-14-23(15-13-22)39(33,37)38/h1-17H,(H2,33,37,38)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccccc3)c4c(cc(nc24)c5ccc6ccccc6c5)C(F)(F)F"}, {"compound_id": 3252628, "pref_name": "ACETAMIDE, N-[3-[(2-CYANOETHYL)(2-HYDROXYETHYL)AMINO]-4-METHOXYPHENYL]-", "inchikey": "BODCCJMIZYPXCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O3/c1-11(19)16-12-4-5-14(20-2)13(10-12)17(8-9-18)7-3-6-15/h4-5,10,18H,3,7-9H2,1-2H3,(H,16,19)", "smiles": "COc1ccc(NC(=O)C)cc1N(CCO)CCC#N"}, {"compound_id": 3218723, "pref_name": "1-BROMO-2-METHYLPENTANE", "inchikey": "GSYMWZIKZUHBKV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13Br/c1-3-4-6(2)5-7/h6H,3-5H2,1-2H3", "smiles": "BrCC(C)CCC"}, {"compound_id": 3450521, "pref_name": "4-(3-BROMO-4-FLUOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "RFAQANFNGHNOND-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9BrFNO/c15-12-7-9(5-6-13(12)16)14-11-4-2-1-3-10(11)8-18-17-14/h1-7H,8H2", "smiles": "Fc1ccc(cc1Br)C2=NOCc3ccccc23"}, {"compound_id": 3435808, "pref_name": "9,10-DIHYDRO-7-(2-NITROPHENYL)-7H,11HBENZOPYRANO[3,2-C]CHROMENE-6,8-DIONE", "inchikey": "PDVYKAWVPOVZGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15NO6/c24-15-9-5-11-17-19(15)18(12-6-1-3-8-14(12)23(26)27)20-21(28-17)13-7-2-4-10-16(13)29-22(20)25/h1-4,6-8,10,18H,5,9,11H2", "smiles": "[O-][N+](=O)c1ccccc1C2C3=C(CCCC3=O)OC4=C2C(=O)Oc5ccccc45"}, {"compound_id": 3245951, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 2-ETHYL-2-(HYDROXYMETHYL)-1,3-PROPANEDIYL ESTER", "inchikey": "NKSZWBYBTXAALC-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H78O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)46-38-42(6-3,37-43)39-47-41(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,43H,4-18,23-39H2,1-3H3", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3193034, "pref_name": "6,6-DIMETHYL-3-OXABICYCLO[3.1.0]HEXANE-2,4-DIONE", "inchikey": "QKAHKEDLPBJLFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-4H,1-2H3", "smiles": "CC1(C)C2C1C(=O)OC2=O"}, {"compound_id": 3450187, "pref_name": "(S)-1-(1-PHENYLETHYL)-3-O-TOLYLUREA ", "inchikey": "ZZDCGGRJTTVSHP-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H18N2O/c1-12-8-6-7-11-15(12)18-16(19)17-13(2)14-9-4-3-5-10-14/h3-11,13H,1-2H3,(H2,17,18,19)/t13-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccccc1C)c2ccccc2"}, {"compound_id": 3248589, "pref_name": "CHLORTHIAMID", "inchikey": "KGKGSIUWJCAFPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)", "smiles": "NC(=S)c1c(Cl)cccc1Cl"}, {"compound_id": 3232774, "pref_name": "3-O-FUCOPYRANOSYL-2-ACETAMIDO-2-DEOXYGLUCOPYRANOSE", "inchikey": "YDWJUIXDZSJZHH-MYCHVAHWSA-N", "inchi": "InChI=1S/C14H25NO10/c1-5-9(20)11(22)12(23)14(24-5)25-13(10(21)8(19)4-17)7(3-16)15-6(2)18/h3,5,7-14,17,19-23H,4H2,1-2H3,(H,15,18)/t5-,7-,8+,9+,10+,11+,12-,13+,14-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3123102, "pref_name": "SEBETRALSTAT", "inchikey": "KGMPDQIYDKKXRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26FN5O4/c1-35-17-22-20(26(34)29-13-21-25(27)23(36-2)10-11-28-21)16-32(30-22)15-19-8-6-18(7-9-19)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34)", "smiles": "COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F"}, {"compound_id": 3213544, "pref_name": "ACETYLTRIALANINE", "inchikey": "DRYOODAJROGPQO-ACZMJKKPSA-N", "inchi": "InChI=1S/C11H19N3O5/c1-5(12-8(4)15)9(16)13-6(2)10(17)14-7(3)11(18)19/h5-7H,1-4H3,(H,12,15)(H,13,16)(H,14,17)(H,18,19)/t5-,6-,7-/m0/s1", "smiles": "CC(C(=O)NC(C)C(=O)NC(C)C(=O)O)NC(=O)C"}, {"compound_id": 3434046, "pref_name": "METHYL 7-(4-METHYLBENZOYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "KQISXHKKWMSUDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N2O3/c1-13-6-8-14(9-7-13)21(25)15-10-11-17-19(12-15)23-18-5-3-4-16(20(18)24-17)22(26)27-2/h3-12H,1-2H3", "smiles": "COC(=O)c1cccc2nc3cc(ccc3nc12)C(=O)c4ccc(C)cc4"}, {"compound_id": 3199984, "pref_name": "CINNAMYL ALCOHOL", "inchikey": "OOCCDEMITAIZTP-QPJJXVBHSA-N", "inchi": "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+", "smiles": "c1ccc(cc1)/C=C/CO"}, {"compound_id": 3454103, "pref_name": "N-(BIS(DIMETHYLAMINO)METHYLENE)-4-METHYLBENZENESULFONAMIDE", "inchikey": "UYYIQORBEYGRDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3O2S/c1-10-6-8-11(9-7-10)18(16,17)13-12(14(2)3)15(4)5/h6-9H,1-5H3", "smiles": "CN(C)C(=NS(=O)(=O)c1ccc(C)cc1)N(C)C"}, {"compound_id": 3457864, "pref_name": "(S,E)-2-AMINO-N-(5-(3-(FURAN-2-YL)ACRYLAMIDO)-2-HYDROXYPHENYL)-4-METHYLPENTANAMIDE HYDROCHLORIDE", "inchikey": "WKBMPVSHNRLMTQ-XGGLBXNCSA-N", "inchi": "InChI=1S/C19H23N3O4.ClH/c1-12(2)10-15(20)19(25)22-16-11-13(5-7-17(16)23)21-18(24)8-6-14-4-3-9-26-14;/h3-9,11-12,15,23H,10,20H2,1-2H3,(H,21,24)(H,22,25);1H/b8-6+;/t15-;/m0./s1", "smiles": "Cl.CC(C)C[C@H](N)C(=O)Nc1cc(NC(=O)\\C=C\\c2occc2)ccc1O"}, {"compound_id": 3216790, "pref_name": "5-PYRIDOXIC ACID LACTONE", "inchikey": "PPAXBSPBIWBREI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3", "smiles": "Cc1ncc2C(=O)OCc2c1O"}, {"compound_id": 3225031, "pref_name": "1,4-BIS(3-ACRYLOXY-2-HYDROXYPROPOXY)BUTANE", "inchikey": "QIPOUSKNIMYTRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O8/c1-3-15(19)23-11-13(17)9-21-7-5-6-8-22-10-14(18)12-24-16(20)4-2/h3-4,13-14,17-18H,1-2,5-12H2", "smiles": "OC(COCCCCOCC(O)COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3247830, "pref_name": "LEUCINE, N-CARBOXY-, N-BENZYL ESTER, L-", "inchikey": "USPFMEKVPDBMCG-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m1/s1", "smiles": "CC(C)CC(NC(=O)OCc1ccccc1)C(=O)O"}, {"compound_id": 3240458, "pref_name": "(2S,3S,4S,5R)-6-[2-(1,8-DIETHYL-4,9-DIHYDRO-3H-PYRANO[3,4-B]INDOL-1-YL)ACETYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "XJZNMEMKZBFUIZ-JSXGDUDQSA-N", "inchi": "InChI=1S/C23H29NO9/c1-3-11-6-5-7-12-13-8-9-31-23(4-2,20(13)24-15(11)12)10-14(25)32-22-18(28)16(26)17(27)19(33-22)21(29)30/h5-7,16-19,22,24,26-28H,3-4,8-10H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,22?,23?/m0/s1", "smiles": "CCc1cccc2c3CCOC(CC)(CC(=O)OC4[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O4)O)O)O)c3[nH]c12"}, {"compound_id": 3456900, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(4-METHYL-1,2,3-THIADIAZOL-5-YL)METHANONE O-METHYL OXIME", "inchikey": "KEMSPSKOVGRHGR-ZBJSNUHESA-N", "inchi": "InChI=1S/C20H21N3O2S/c1-13-9-10-14(2)18(11-13)25-12-16-7-5-6-8-17(16)19(22-24-4)20-15(3)21-23-26-20/h5-11H,12H2,1-4H3/b22-19+", "smiles": "CO\\N=C(/c1ccccc1COc2cc(C)ccc2C)\\c3snnc3C"}, {"compound_id": 3431543, "pref_name": "4-CHLORO-2-(3,4-DICHLOROPHENYLCARBAMOYL)-PHENYL ETHYLCARBAMATE ", "inchikey": "KKYGWCZZXDQTLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl3N2O3/c1-2-20-16(23)24-14-6-3-9(17)7-11(14)15(22)21-10-4-5-12(18)13(19)8-10/h3-8H,2H2,1H3,(H,20,23)(H,21,22)", "smiles": "CCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)c(Cl)c2"}, {"compound_id": 3242599, "pref_name": "2-PROPENOIC ACID, 3-(4-AMINOPHENYL)-, ETHYL ESTER", "inchikey": "NRPMBSHHBFFYBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2,12H2,1H3/b8-5+", "smiles": "CCOC(=O)/C=C/c1ccc(N)cc1"}, {"compound_id": 2321171, "pref_name": "FARGLITAZAR", "inchikey": "ZZCHHVUQYRMYLW-HKBQPEDESA-N", "inchi": "InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1", "smiles": "Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1"}, {"compound_id": 3460877, "pref_name": "(E)-3-(4-ETHOXY-3-METHOXYPHENYL)ACRYLALDEHYDE", "inchikey": "VXJZAUFOSKBXLD-SNAWJCMRSA-N", "inchi": "InChI=1S/C12H14O3/c1-3-15-11-7-6-10(5-4-8-13)9-12(11)14-2/h4-9H,3H2,1-2H3/b5-4+", "smiles": "CCOc1ccc(\\C=C\\C=O)cc1OC"}, {"compound_id": 3431300, "pref_name": "3,4,5-TRIHYDROXY-TRANSSTILBENE", "inchikey": "IYWFOPPYQUEKHN-VOTSOKGWSA-N", "inchi": "InChI=1S/C14H12O3/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,15-17H/b7-6+", "smiles": "Oc1cc(\\C=C\\c2ccccc2)cc(O)c1O"}, {"compound_id": 3433729, "pref_name": "DECYLACETATE", "inchikey": "NUPSHWCALHZGOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)C"}, {"compound_id": 3259167, "pref_name": "BADGE-HCL", "inchikey": "HLLOKZYCSSQYEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClO4/c1-21(2,15-3-7-18(8-4-15)24-12-17(23)11-22)16-5-9-19(10-6-16)25-13-20-14-26-20/h3-10,17,20,23H,11-14H2,1-2H3", "smiles": "CC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC2CO2)cc1"}, {"compound_id": 3232144, "pref_name": "[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECYL)PHENYL]METHANOL", "inchikey": "CQOQAOKSHAECHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F17O/c18-10(19,6-5-8-1-3-9(7-35)4-2-8)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4,35H,5-7H2", "smiles": "OCC1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3447532, "pref_name": "1-(2-(2,4-DICHLOROPHENYL)-3-(PROP-2-YNYLOXY)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "LNPUJDWDISOWOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl2N3O/c1-2-5-20-8-11(7-19-10-17-9-18-19)13-4-3-12(15)6-14(13)16/h1,3-4,6,9-11H,5,7-8H2", "smiles": "Clc1ccc(C(COCC#C)Cn2cncn2)c(Cl)c1"}, {"compound_id": 3248429, "pref_name": "2-(1-ETHYLPENTYL)-1,3-DIOXAN-5-YL LAURATE", "inchikey": "IKKWBFMGTZBQTC-UHFFFAOYSA-N", "inchi": "InChI=1/C23H44O4/c1-4-7-9-10-11-12-13-14-15-17-22(24)27-21-18-25-23(26-19-21)20(6-3)16-8-5-2/h20-21,23H,4-19H2,1-3H3", "smiles": "O=C(OC1COC(OC1)C(CC)CCCC)CCCCCCCCCCC"}, {"compound_id": 3252097, "pref_name": "POTASSIUM 3-SULFOPROPYL ACRYLATE", "inchikey": "VSFOXJWBPGONDR-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H10O5S.K/c1-2-6(7)11-4-3-5-12(8,9)10;/h2H,1,3-5H2,(H,8,9,10);/q;+1/p-1", "smiles": "[K+].[O-]S(=O)(=O)CCCOC(=O)C=C"}, {"compound_id": 3209593, "pref_name": "4-[(BENZOYL-5-OXOPYRROLIDIN-2-YL)CARBONYL]MORPHOLINE", "inchikey": "RUYWHIXOSWODCC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18N2O4/c19-14-7-6-13(16(21)17-8-10-22-11-9-17)18(14)15(20)12-4-2-1-3-5-12/h1-5,13H,6-11H2", "smiles": "O=C(C=1C=CC=CC1)N2C(=O)CCC2C(=O)N3CCOCC3"}, {"compound_id": 3260826, "pref_name": "3-(PENTABROMOPHENOXY)PROPANE-1,2-DIOL", "inchikey": "KACYAXNCQAHKOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7Br5O3/c10-4-5(11)7(13)9(8(14)6(4)12)17-2-3(16)1-15/h3,15-16H,1-2H2", "smiles": "BrC=1C(Br)=C(Br)C(OCC(O)CO)=C(Br)C1Br"}, {"compound_id": 3239961, "pref_name": "(2Z)-2-PENTENENITRILE", "inchikey": "ISBHMJZRKAFTGE-ARJAWSKDSA-N", "inchi": "InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3-", "smiles": "CCC=C/C#N"}, {"compound_id": 3215544, "pref_name": "NAPHTHO(2,1-B)FURAN", "inchikey": "MFMVRILBADIIJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-8H", "smiles": "o1ccc2c3ccccc3ccc12"}, {"compound_id": 3438682, "pref_name": "4-HYDROXY-6-METHYL-3-(2-(PYROLLIDIN-1-YL)ETHYL)-TETRAHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "SZDLUXOKTJTNCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N3OS/c1-9-8-10(15)14(11(16)12-9)7-6-13-4-2-3-5-13/h9-10,15H,2-8H2,1H3,(H,12,16)", "smiles": "CC1CC(O)N(CCN2CCCC2)C(=S)N1"}, {"compound_id": 3225787, "pref_name": "2-(3-AMINOPHENYL)ETHANIMIDIC ACID--HYDROGEN CHLORIDE (1/1)", "inchikey": "GNNZRRLNINDIJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O.ClH/c9-7-3-1-2-6(4-7)5-8(10)11;/h1-4H,5,9H2,(H2,10,11);1H", "smiles": "Cl.CC(=O)Nc1cccc(N)c1"}, {"compound_id": 3239951, "pref_name": "HENTRIACONTYL ACRYLATE", "inchikey": "HTVKZPXLHGYWEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H66O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34(35)4-2/h4H,2-3,5-33H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3196302, "pref_name": "HEXADECYL ACRYLATE", "inchikey": "PZDUWXKXFAIFOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)4-2/h4H,2-3,5-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 2124047, "pref_name": "FOMEPIZOLE", "inchikey": "RIKMMFOAQPJVMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)", "smiles": "Cc1cn[nH]c1"}, {"compound_id": 3249724, "pref_name": "DICYCLOOCTYLHYDROQUINONE", "inchikey": "SXJGRKIPOFQDCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34O2/c23-19-15-16-20(24)22(18-13-9-5-2-6-10-14-18)21(19)17-11-7-3-1-4-8-12-17/h15-18,23-24H,1-14H2", "smiles": "OC1=C(C2CCCCCCC2)C(C2CCCCCCC2)=C(O)C=C1"}, {"compound_id": 3441539, "pref_name": "3-ETHYL-7-METHYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4(1H,3H)-DIONE", "inchikey": "ALSBBIQZDFHXHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O2/c1-3-11-7(13)9-6-4-5(2)10-12(6)8(11)14/h4H,3H2,1-2H3,(H,9,13)", "smiles": "CCN1C(=O)Nc2cc(C)nn2C1=O"}, {"compound_id": 3459066, "pref_name": "2-(4-CHLOROPHENYLTHIO)-6-METHYLQUINOLINE-3-CARBALDEHYDE", "inchikey": "ABHDIAKPVGINRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClNOS/c1-11-2-7-16-12(8-11)9-13(10-20)17(19-16)21-15-5-3-14(18)4-6-15/h2-10H,1H3", "smiles": "Cc1ccc2nc(Sc3ccc(Cl)cc3)c(C=O)cc2c1"}, {"compound_id": 3459814, "pref_name": "6-(4-CHLOROPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "CHMIHDAUMDEORN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O2S/c17-12-5-1-10(2-6-12)14-9-15(19-16(23)18-14)11-3-7-13(8-4-11)20(21)22/h1-8,14H,9H2,(H,18,23)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NC(=S)NC(C2)c3ccc(Cl)cc3"}, {"compound_id": 3230328, "pref_name": "CHLORHEXIDINE DIHYDROCHLORIDE", "inchikey": "WJLVQTJZDCGNJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30Cl2N10.2ClH/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H", "smiles": "Cl.Cl.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1"}, {"compound_id": 3213838, "pref_name": "PARASORBOSIDE", "inchikey": "MGRDPWLWGQMMGX-KQSBPNOMSA-N", "inchi": "InChI=1S/C12H20O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-7,9-13,15-17H,2-4H2,1H3/t5-,6-,7+,9+,10-,11+,12+/m0/s1", "smiles": "C[C@H]1C[C@@H](CC(=O)O1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3243263, "pref_name": "5,6,6,7,7,7-HEXAFLUORO-4-(TRIFLUOROMETHYL)-1,4-HEPTADIENE", "inchikey": "OMUNRUKWZBLGRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F9/c1-2-3-4(7(12,13)14)5(9)6(10,11)8(15,16)17/h2H,1,3H2/b5-4+", "smiles": "FC(=C(CC=C)C(F)(F)F)C(F)(F)C(F)(F)F"}, {"compound_id": 3430806, "pref_name": "OCOTEINE", "inchikey": "XEZKWYLHAOYOCL-AWEZNQCLSA-N", "inchi": "InChI=1S/C21H23NO5/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20/h8-9,14H,5-7,10H2,1-4H3/t14-/m0/s1", "smiles": "COc1cc2C[C@@H]3N(C)CCc4c(OC)c5OCOc5c(c2cc1OC)c34"}, {"compound_id": 3235848, "pref_name": "SODIUM DECANOATE", "inchikey": "FIWQZURFGYXCEO-UHFFFAOYSA-M", "inchi": "InChI=1/C10H20O2.Na/c1-2-3-4-5-6-7-8-9-10(11)12;/h2-9H2,1H3,(H,11,12);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCC(=O)[O-]"}, {"compound_id": 3214935, "pref_name": "5-DIFLUOROMETHOXY-2-[[(3,4-DIMETHOXY-2-PYRIDYL)METHYL]THIO]-1H-BENZIMIDAZOLE", "inchikey": "UKILEIRWOYBGEJ-UHFFFAOYSA-N", "smiles": "COc1ccnc(CSc2nc3cc(OC(F)F)ccc3[nH]2)c1OC"}, {"compound_id": 3258823, "pref_name": "TETRAHYDROFURFURYL OLEATE", "inchikey": "GIPDEPRRXIBGNF-KTKRTIGZSA-N", "inchi": "InChI=1/C23H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(24)26-21-22-18-17-20-25-22/h9-10,22H,2-8,11-21H2,1H3", "smiles": "O=C(OCC1OCCC1)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3235105, "pref_name": "METHOMETON", "inchikey": "FWJLFUVWQAXWLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23N5O3/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)", "smiles": "COCCCNc1nc(NCCCOC)nc(OC)n1"}, {"compound_id": 3201690, "pref_name": "2,6-DIPHENYLPYRIDINE", "inchikey": "PJUOHDQXFNPPRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N/c1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15/h1-13H", "smiles": "c1ccc(cc1)c1cccc(n1)c1ccccc1"}, {"compound_id": 3426827, "pref_name": "2-(1-(2-(((1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(2-(1-(CARBOXYMETHYL)CYCLOPENTYL)ACETOXY)-5A,5B,8,8,11A-PENTAMETHYL-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)-2-OXOETHYL)CYCLOPENTYL)ACETIC ACID ", "inchikey": "NNJQHVYZKJZWNI-GPJAZRQCSA-N", "inchi": "InChI=1S/C48H74O8/c1-31(2)32-14-23-48(30-55-39(53)28-46(26-37(49)50)17-8-9-18-46)25-24-44(6)33(41(32)48)12-13-35-43(5)21-16-36(42(3,4)34(43)15-22-45(35,44)7)56-40(54)29-47(27-38(51)52)19-10-11-20-47/h32-36,41H,1,8-30H2,2-7H3,(H,49,50)(H,51,52)/t32-,33+,34-,35+,36-,41+,43-,44+,45+,48+/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(COC(=O)CC3(CC(=O)O)CCCC3)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)CC7(CC(=O)O)CCCC7)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]12"}, {"compound_id": 3247121, "pref_name": "METHANONE, BIS(3,4-DIAMINOPHENYL)-", "inchikey": "NLNRQJQXCQVDQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O/c14-9-3-1-7(5-11(9)16)13(18)8-2-4-10(15)12(17)6-8/h1-6H,14-17H2", "smiles": "Nc1c(N)cc(cc1)C(=O)c1cc(N)c(N)cc1"}, {"compound_id": 3228371, "pref_name": "3-(BIS(2-HYDROXYETHYL)AMINO)PROPAN-1-OL", "inchikey": "BIHLHMHULOMJLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO3/c9-5-1-2-8(3-6-10)4-7-11/h9-11H,1-7H2", "smiles": "OCCCN(CCO)CCO"}, {"compound_id": 3449857, "pref_name": "(S)-1-(3-ACETYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "WHIZDMXGHVTZNZ-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-12(14-7-4-3-5-8-14)18-17(21)19-16-10-6-9-15(11-16)13(2)20/h3-12H,1-2H3,(H2,18,19,21)/t12-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cccc(c1)C(=O)C)c2ccccc2"}, {"compound_id": 3227831, "pref_name": "ALLYL 2-CYANOACRYLATE", "inchikey": "ITCZEZQMUWEPQP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7NO2/c1-3-4-10-7(9)6(2)5-8/h3H,1-2,4H2", "smiles": "N#CC(=C)C(=O)OCC=C"}, {"compound_id": 3443899, "pref_name": "NICOTINIC ACID(4-METHOXY-BENZYLIDENE)-HYDRAZIDE", "inchikey": "OGTOITILZHXBDL-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H13N3O2/c1-19-13-6-4-11(5-7-13)9-16-17-14(18)12-3-2-8-15-10-12/h2-10H,1H3,(H,17,18)/b16-9+", "smiles": "COc1ccc(\\C=N\\NC(=O)c2cccnc2)cc1"}, {"compound_id": 3210414, "pref_name": "2,2'-[(3,3'-DIMETHYL[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[3-OXO-N-PHENYLBUTYRAMIDE]", "inchikey": "XRCLOLLTHNRVRB-UHFFFAOYSA-N", "inchi": "InChI=1/C34H32N6O4/c1-21-19-25(15-17-29(21)37-39-31(23(3)41)33(43)35-27-11-7-5-8-12-27)26-16-18-30(22(2)20-26)38-40-32(24(4)42)34(44)36-28-13-9-6-10-14-28/h5-20,31-32H,1-4H3,(H,35,43)(H,36,44)", "smiles": "O=C(NC=1C=CC=CC1)C(N=NC=2C=CC(=CC2C)C3=CC=C(N=NC(C(=O)NC=4C=CC=CC4)C(=O)C)C(=C3)C)C(=O)C"}, {"compound_id": 3252217, "pref_name": "DIETHYL[8-(3,4,5-TRIMETHOXYBENZOYLOXY)OCTYL]AMMONIUM CHLORIDE", "inchikey": "KFJZVXKPPQIYCG-UHFFFAOYSA-N", "inchi": "InChI=1/C22H37NO5.ClH/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4;/h16-17H,6-15H2,1-5H3;1H", "smiles": "[Cl-].O=C(OCCCCCCCC[NH+](CC)CC)C1=CC(OC)=C(OC)C(OC)=C1"}, {"compound_id": 3195970, "pref_name": "2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (DCMP)", "inchikey": "NCMVOABPESMRCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)", "smiles": "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O"}, {"compound_id": 3259991, "pref_name": "1,2,4-TRIAZOLE-3-SULPHONIC ACID", "inchikey": "OWYWZFDZZRRXCR-UHFFFAOYSA-N", "inchi": "InChI=1/C2H3N3O3S/c6-9(7,8)2-3-1-4-5-2/h1H,(H,3,4,5)(H,6,7,8)", "smiles": "O=S(=O)(O)C1=NN=CN1"}, {"compound_id": 2128052, "pref_name": "RIGOSERTIB", "inchikey": "OWBFCJROIKNMGD-BQYQJAHWSA-N", "inchi": "InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+", "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1"}, {"compound_id": 3194682, "pref_name": "4-NITROPHENYL \u00df-D-GLUCOPYRANOSIDE", "inchikey": "IFBHRQDFSNCLOZ-RMPHRYRLSA-N", "inchi": "InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2", "smiles": "OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 2319387, "pref_name": "METHYLSAMIDORPHAN", "inchikey": "ATCVVCBJNHXIEX-ZAHKBLQYSA-O", "inchi": "InChI=1S/C22H28N2O4/c1-24(12-13-2-3-13)9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21/h4-5,13,17,28H,2-3,6-12H2,1H3,(H2-,23,26,27)/p+1/t17-,21-,22-,24-/m1/s1", "smiles": "C[N@+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13"}, {"compound_id": 3198746, "pref_name": "PENTASODIUM BIS[5-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATO(4-)]COBALTATE(5-)", "inchikey": "LHEVLMRYPUXYKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN8O10S2/c20-17-23-18(21)25-19(24-17)22-11-6-9(39(33,34)35)3-7-4-13(40(36,37)38)15(16(30)14(7)11)27-26-10-5-8(28(31)32)1-2-12(10)29/h1-6,29-30H,(H,33,34,35)(H,36,37,38)(H3,21,22,23,24,25)", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Co+3].Nc1nc(Cl)nc(Nc2cc(cc3cc(c(N=Nc4cc(ccc4[O-])[N+]([O-])=O)c([O-])c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n1.Nc5nc(Cl)nc(Nc6cc(cc7cc(c(N=Nc8cc(ccc8[O-])[N+]([O-])=O)c([O-])c67)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n5"}, {"compound_id": 3438058, "pref_name": "(Z)-2-((Z)-3,7-DIMETHYLOCTA-2,6-DIENYLIDENE)-N-(5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YL)HYDRAZINECARBOXAMIDE", "inchikey": "YZVVEQAIEQWCTD-LLRIMJKVSA-N", "inchi": "InChI=1S/C20H25N5O3/c1-14(2)6-5-7-15(3)12-13-21-24-19(26)22-20-25-23-18(28-20)16-8-10-17(27-4)11-9-16/h6,8-13H,5,7H2,1-4H3,(H2,22,24,25,26)/b15-12-,21-13-", "smiles": "COc1ccc(cc1)c2oc(NC(=O)N\\N=C/C=C(/C)\\CCC=C(C)C)nn2"}, {"compound_id": 3255512, "pref_name": "BENZYLBIS(2-HYDROXYETHYL)OCTADECENYLAMMONIUM CHLORIDE", "inchikey": "GCCCAQCYLNWXJL-UHFFFAOYSA-M", "inchi": "InChI=1/C29H52NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(24-26-31,25-27-32)28-29-21-18-17-19-22-29;/h17-23,31-32H,2-16,24-28H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](C=CCCCCCCCCCCCCCCCC)(CC=1C=CC=CC1)CCO"}, {"compound_id": 3443401, "pref_name": "6-(2,2'-BITHIOPHEN-5-YL)NICOTINONITRILE", "inchikey": "ZTWVANWGNYBAJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2S2/c15-8-10-3-4-11(16-9-10)12-5-6-14(18-12)13-2-1-7-17-13/h1-7,9H", "smiles": "N#Cc1ccc(nc1)c2ccc(s2)c3cccs3"}, {"compound_id": 3223083, "pref_name": "DEA-LAURETH SULFATE", "inchikey": "CYPKANIKIWLVMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO4/c13-10-5-4-7-8(12-10)2-1-3-9(7)16-6-11(14)15/h1-3H,4-6H2,(H,12,13)(H,14,15)", "smiles": "OC(=O)COc1cccc2NC(=O)CCc12"}, {"compound_id": 3236769, "pref_name": "TERT-BUTYL ACETATE", "inchikey": "WMOVHXAZOJBABW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3", "smiles": "CC(=O)OC(C)(C)C"}, {"compound_id": 3446102, "pref_name": "3,6-DIMETHYL-9-(3-FLUORO-5-TRIFLUOROMETHYLPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "PQULMGOXXBKUJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F4NO2/c1-10-3-15-20(17(28)5-10)19(21-16(27-15)4-11(2)6-18(21)29)12-7-13(22(24,25)26)9-14(23)8-12/h7-11,19,27H,3-6H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4cc(F)cc(c4)C(F)(F)F)C(=O)CC(C)C3"}, {"compound_id": 3219704, "pref_name": "TRANS-1-(4-ETHYLCYCLOHEXYL)ETHYL ACETATE", "inchikey": "APEMNGQHJIUHFD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-4-11-5-7-12(8-6-11)9(2)14-10(3)13/h9,11-12H,4-8H2,1-3H3", "smiles": "O=C(OC(C)C1CCC(CC)CC1)C"}, {"compound_id": 3249684, "pref_name": "ZOFENOPRILAT", "inchikey": "UQWLOWFDKAFKAP-WXHSDQCUSA-N", "inchi": "InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1", "smiles": "C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O"}, {"compound_id": 3205885, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENE-5,-DICARBOXYLIC ACID", "inchikey": "GEMAWBBGRAQZEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c13-10(14)9-4-6-5-12(9,11(15)16)8-3-1-2-7(6)8/h6-9H,1-5H2,(H,13,14)(H,15,16)", "smiles": "OC(=O)C1CC2CC1(C3CCCC23)C(O)=O"}, {"compound_id": 3255894, "pref_name": "ISOOCTYL 2-(2,4-DICHLOROPHENOXY)PROPIONATE", "inchikey": "OAKNYWMOJIXXDI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24Cl2O3/c1-12(2)7-5-4-6-10-21-17(20)13(3)22-16-9-8-14(18)11-15(16)19/h8-9,11-13H,4-7,10H2,1-3H3", "smiles": "O=C(OCCCCCC(C)C)C(OC1=CC=C(Cl)C=C1Cl)C"}, {"compound_id": 3449715, "pref_name": "(E)-METHYL 2-(2-((1-(2,4-DICHLORO-5-(METHYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "RAWNSTFPUCWFHM-FOWTUZBSSA-N", "inchi": "InChI=1S/C22H22Cl2N4O6S/c1-13-25-28(20-10-19(26-35(4,31)32)17(23)9-18(20)24)22(30)27(13)11-14-7-5-6-8-15(14)16(12-33-2)21(29)34-3/h5-10,12,26H,11H2,1-4H3/b16-12+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)C)c(Cl)cc3Cl)C"}, {"compound_id": 3239931, "pref_name": "4-(2-METHYL-1-OXOALLYL)MORPHOLINE", "inchikey": "AKVUWTYSNLGBJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO2/c1-7(2)8(10)9-3-5-11-6-4-9/h1,3-6H2,2H3", "smiles": "CC(=C)C(=O)N1CCOCC1"}, {"compound_id": 3199021, "pref_name": "ETOZOLIN", "inchikey": "ZCKKHYXUQFTBIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3", "smiles": "CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1C"}, {"compound_id": 3206078, "pref_name": "ETHYL L-SERINATE HYDROCHLORIDE", "inchikey": "JZJQCLZQSHLSFB-WCCKRBBISA-N", "inchi": "InChI=1S/C5H11NO3/c1-2-9-5(8)4(6)3-7/h4,7H,2-3,6H2,1H3/t4-/m0/s1", "smiles": "[Cl-].CCOC(=O)C(N)CO.[H+]"}, {"compound_id": 3202041, "pref_name": "TRINITROGLYCERIN", "inchikey": "SNIOPGDIGTZGOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2", "smiles": "[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O"}, {"compound_id": 3242575, "pref_name": "2-(4-METHOXYPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "PGLXSBJEJSUXOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c1-18-13-9-7-12(8-10-13)15-17-16-14(19-15)11-5-3-2-4-6-11/h2-10H,1H3", "smiles": "COc1ccc(cc1)c1nnc(o1)c1ccccc1"}, {"compound_id": 3203323, "pref_name": "BIS[8-(DIMETHYLAMINO)-3-METHYL-2-OXO-10-PHENYL-2,10-DIHYDROPHENAZIN-5-IUM] SULFATE", "inchikey": "WTNYMGQRSGVOSN-UHFFFAOYSA-O", "inchi": "InChI=1S/C21H19N3O/c1-14-11-18-20(13-21(14)25)24(15-7-5-4-6-8-15)19-12-16(23(2)3)9-10-17(19)22-18/h4-13H,1-3H3/p+1", "smiles": "Cc1cc2nc3ccc(cc3n(-c3ccccc3)c2cc1O)=[N+](C)C"}, {"compound_id": 3242379, "pref_name": "2-TERT-BUTYL-6-METHYLPHENOL", "inchikey": "BKZXZGWHTRCFPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-8-6-5-7-9(10(8)12)11(2,3)4/h5-7,12H,1-4H3", "smiles": "Cc1cccc(c1O)C(C)(C)C"}, {"compound_id": 3193691, "pref_name": "5,11-DICHLOROTRICYCLO(8.2.2.24,7)HEXADECA-4,6,10,12,13,15-HEXAENE", "inchikey": "KAWOYOQFRXSZQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2/c17-15-9-11-1-2-12-4-6-14(16(18)10-12)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2", "smiles": "Clc1c2CCc3c(Cl)cc(CCc(cc2)c1)cc3"}, {"compound_id": 3442045, "pref_name": "1-SEC-BUTYL-3-(HYDROXY(4-METHOXYPHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "AFRXPRQXODLKKY-PFONDFGASA-N", "inchi": "InChI=1S/C16H19NO4/c1-4-10(2)17-9-13(18)14(16(17)20)15(19)11-5-7-12(21-3)8-6-11/h5-8,10,19H,4,9H2,1-3H3/b15-14-", "smiles": "CCC(C)N1CC(=O)\\C(=C(\\O)/c2ccc(OC)cc2)\\C1=O"}, {"compound_id": 3241593, "pref_name": "C16 ALKYLAMINO SULFOSUCCINATE", "inchikey": "AJVKVKREUNPRGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19(22)17-18(20(21)23)27(24,25)26/h18H,2-17H2,1H3,(H,24,25,26)", "smiles": "O=C1N(CCCCCCCCCCCCCCCC)C(C(C1)S(=O)(O)=O)=O"}, {"compound_id": 3219849, "pref_name": "2-PROPANOL, 1,3-DIBROMO-", "inchikey": "KIHQZLPHVZKELA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6Br2O/c4-1-3(6)2-5/h3,6H,1-2H2", "smiles": "OC(CBr)CBr"}, {"compound_id": 3450894, "pref_name": "N-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYL]-N'-(4,6-DIMETHYLPYRIMIDIN-2-YL)THIOUREA", "inchikey": "XSXUHMZMQVWXBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N5O2S/c1-8-6-9(2)22-17(21-8)24-18(28)23-16(26)14-10(3)27-25-15(14)12-5-4-11(19)7-13(12)20/h4-7H,1-3H3,(H2,21,22,23,24,26,28)", "smiles": "Cc1cc(C)nc(NC(=S)NC(=O)c2c(C)onc2c3ccc(Cl)cc3Cl)n1"}, {"compound_id": 3235263, "pref_name": "MERCURY,(1,4,5,6,7,7-HEXACHLORO-5-NORBORNENE-2,3-DICARBOXIMIDO)METHYL-", "inchikey": "IMSOXJKYMMAOIC-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H3Cl6NO2.CH3.Hg/c10-3-4(11)8(13)2-1(5(17)16-6(2)18)7(3,12)9(8,14)15;;/h1-2H,(H,16,17,18);1H3;/q;;+1/p-1", "smiles": "C[Hg]N1C(=O)C2C(C1=O)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl"}, {"compound_id": 3440682, "pref_name": "5-(5-(3-(2-CHLORO-1,1,2-TRIFLUOROETHOXY)PHENYL)-3-METHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "SERDHDRFERROCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15Cl2F4N3OS/c1-11-9-16(12-5-3-6-13(10-12)32-22(27,28)21(24)26)33-18(11)20-29-19(30-31(20)2)17-14(23)7-4-8-15(17)25/h3-10,21H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4cccc(OC(F)(F)C(F)Cl)c4"}, {"compound_id": 3241039, "pref_name": "2-[[4-[3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]PHENYL]SULPHONYL]-N,N-DIMETHYL-1-METHYLETHYLAMINE", "inchikey": "YTUDQPCUGVTOBD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24ClN3O2S/c1-15(23(2)3)14-27(25,26)19-10-8-18(9-11-19)24-13-12-20(22-24)16-4-6-17(21)7-5-16/h4-11,15H,12-14H2,1-3H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)N2N=C(C=3C=CC(Cl)=CC3)CC2)CC(N(C)C)C"}, {"compound_id": 3220039, "pref_name": "SODIUM MYRISTYL SULFATE", "inchikey": "UPUIQOIQVMNQAP-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCCCCOS([O-])(=O)=O"}, {"compound_id": 3195443, "pref_name": "(E)-2-METHYL-2-BUTENYL ACETATE", "inchikey": "LYFIKZOWBKYNSE-GQCTYLIASA-N", "inchi": "InChI=1/C7H12O2/c1-4-6(2)5-9-7(3)8/h4H,5H2,1-3H3", "smiles": "O=C(OCC(=CC)C)C"}, {"compound_id": 3454576, "pref_name": "DODECYLDI(POLYOXYETHYLENE)METHYLAMMONIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "GPLPBFBWKPBIRE-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H44NO.C8H6Cl2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20-22;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h22H,4-20H2,1-3H3;1-3H,4H2,(H,11,12)/q+1;/p-1", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CCO.[O-]C(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3259512, "pref_name": "(1S,5R)-6,8-DIOXABICYCLO[3.2.1]OCTAN-4-ONE", "inchikey": "WHIRALQRTSITMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O3/c7-5-2-1-4-3-8-6(5)9-4/h4,6H,1-3H2", "smiles": "O=C1CCC2COC1O2"}, {"compound_id": 3219900, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 17 EO", "inchikey": "OQTISPQCZHOFCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H100O21/c1-2-3-4-5-6-7-8-9-10-11-13-54-15-17-56-19-21-58-23-25-60-27-29-62-31-33-64-35-37-66-39-41-68-43-45-70-46-44-69-42-40-67-38-36-65-34-32-63-30-28-61-26-24-59-22-20-57-18-16-55-14-12-50(53)71-48-49(52)47-51/h49,51-52H,2-48H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3458668, "pref_name": "1,3-DIMETHOXY-2-FORMYLANTHRAQUINONE", "inchikey": "ULIAIGCCXMQZGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O5/c1-21-13-7-11-14(17(22-2)12(13)8-18)16(20)10-6-4-3-5-9(10)15(11)19/h3-8H,1-2H3", "smiles": "COc1cc2C(=O)c3ccccc3C(=O)c2c(OC)c1C=O"}, {"compound_id": 3449145, "pref_name": "2-ALLYL-4-BUTOXYPHENOL", "inchikey": "VZJCLFXRLKRLCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-3-5-9-15-12-7-8-13(14)11(10-12)6-4-2/h4,7-8,10,14H,2-3,5-6,9H2,1H3", "smiles": "CCCCOc1ccc(O)c(CC=C)c1"}, {"compound_id": 3446705, "pref_name": "3-(4-(2,4-DICHLORO-5-FLUOROPHENYL)THIAZOL-2-YL)-2-IMINO-5-(2-NITROBENZYLIDENE)THIAZOLIDIN-4-ONE", "inchikey": "OUMSAVGHPAAZOC-WUZQXUMRSA-N", "inchi": "InChI=1S/C19H9Cl2FN4O3S2/c20-11-7-12(21)13(22)6-10(11)14-8-30-19(24-14)25-17(27)16(31-18(25)23)5-9-3-1-2-4-15(9)26(28)29/h1-8,23H/b16-5-,23-18?", "smiles": "[O-][N+](=O)c1ccccc1\\C=C\\2/SC(=N)N(C2=O)c3nc(cs3)c4cc(F)c(Cl)cc4Cl"}, {"compound_id": 3428313, "pref_name": "2-PYRIDIN-4-YLMETHYL-NAPHTHALEN-1-OL ", "inchikey": "VMEXOJDBHGJJSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO/c18-16-14(11-12-7-9-17-10-8-12)6-5-13-3-1-2-4-15(13)16/h1-10,18H,11H2", "smiles": "Oc1c(Cc2ccncc2)ccc3ccccc13"}, {"compound_id": 3244958, "pref_name": "PROPANEDIOL", "inchikey": "ULWHHBHJGPPBCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O2/c1-2-3(4)5/h3-5H,2H2,1H3", "smiles": "CCC(O)O"}, {"compound_id": 3244452, "pref_name": "1,3,4-THIADIAZOLE-2(3H)-THIONE, 5-(METHYLTHIO)-", "inchikey": "CFWGYKRJMYXYND-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2S3/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)", "smiles": "CSc1n[nH]c(=S)s1"}, {"compound_id": 3457027, "pref_name": "N'-(3-AMINO-1H-ISOINDOL-1-YLIDENE)-2-(NAPHTHALEN-1-YL)ACETOHYDRAZIDE", "inchikey": "WIYTYKFPIUXFBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O/c21-19-16-10-3-4-11-17(16)20(22-19)24-23-18(25)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H,23,25)(H2,21,22,24)", "smiles": "NC1=N\\C(=N/NC(=O)Cc2cccc3ccccc23)\\c4ccccc14"}, {"compound_id": 3445497, "pref_name": "1-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)-3-(NAPHTHALEN-2-YLOXY)PROPAN-2-OL", "inchikey": "UZVLCYSJIDJZJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30F3NO3/c1-34(20-26(35)21-36-28-14-11-22-7-5-6-10-24(22)19-28)18-17-29(23-8-3-2-4-9-23)37-27-15-12-25(13-16-27)30(31,32)33/h2-16,19,26,29,35H,17-18,20-21H2,1H3", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)CC(O)COc3ccc4ccccc4c3"}, {"compound_id": 3446966, "pref_name": "2-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "ZEOMRHKTIYBETG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O/c1-2-4-7(5-3-1)8-10-9-6-11-8/h1-6H", "smiles": "o1cnnc1c2ccccc2"}, {"compound_id": 3247004, "pref_name": "DIAMIDE", "inchikey": "VLSDXINSOMDCBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7+", "smiles": "CN(C)C(=O)N=NC(=O)N(C)C"}, {"compound_id": 3429185, "pref_name": "JERVINE", "inchikey": "CLEXYFLHGFJONT-DNMILWOZSA-N", "inchi": "InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1", "smiles": "C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C(=O)C4=C3C)[C@@H]2C"}, {"compound_id": 3233849, "pref_name": "2,4-DIBUTYL-6-ETHYLPHENOL", "inchikey": "DEOKRBNRSCUFEP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O/c1-4-7-9-13-11-14(6-3)16(17)15(12-13)10-8-5-2/h11-12,17H,4-10H2,1-3H3", "smiles": "OC=1C(=CC(=CC1CCCC)CCCC)CC"}, {"compound_id": 3233632, "pref_name": "N-[3-METHYL-5-[(PHENYLMETHYL)THIO]-1,3,4-THIADIAZOL-2(3H)-YLIDENE]ACETAMIDE", "inchikey": "IPHBGOSQKZPELD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13N3OS2/c1-9(16)13-11-15(2)14-12(18-11)17-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3", "smiles": "O=C(N=C1SC(=NN1C)SCC=2C=CC=CC2)C"}, {"compound_id": 3458699, "pref_name": "2-[(3-BENZYL)-4-OXO-6-METHYL-3H-QUINAZOLIN-2-YL)-THIO]ACETYL HYDRAZIDE", "inchikey": "VJPXFAQZDGCUCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O2S/c1-12-7-8-15-14(9-12)17(24)22(10-13-5-3-2-4-6-13)18(20-15)25-11-16(23)21-19/h2-9H,10-11,19H2,1H3,(H,21,23)", "smiles": "Cc1ccc2N=C(SCC(=O)NN)N(Cc3ccccc3)C(=O)c2c1"}, {"compound_id": 3455185, "pref_name": "2,2-DICHLORO-N,3,3-TRIMETHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "VTJPEEIWPDYYAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11Cl2NO/c1-6(2)4(5(11)10-3)7(6,8)9/h4H,1-3H3,(H,10,11)", "smiles": "CNC(=O)C1C(C)(C)C1(Cl)Cl"}, {"compound_id": 3449109, "pref_name": "10,11-DIHYDRO TREMETONE", "inchikey": "SJSDMYAMNRSNKZ-CYBMUJFWSA-N", "inchi": "InChI=1S/C13H16O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,8,13H,7H2,1-3H3/t13-/m1/s1", "smiles": "CC(C)[C@H]1Cc2cc(ccc2O1)C(=O)C"}, {"compound_id": 3198131, "pref_name": "20-HYDROXY-3,6,9,12,15,18-HEXAOXAICOS-1-YL UNDEC-10-ENOATE", "inchikey": "FSUNBVHKEPRZEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48O9/c1-2-3-4-5-6-7-8-9-10-25(27)34-24-23-33-22-21-32-20-19-31-18-17-30-16-15-29-14-13-28-12-11-26/h2,26H,1,3-24H2", "smiles": "OCCOCCOCCOCCOCCOCCOCCOC(=O)CCCCCCCCC=C"}, {"compound_id": 2122942, "pref_name": "AMBENONIUM CHLORIDE", "inchikey": "DXUUXWKFVDVHIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H", "smiles": "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.[Cl-].[Cl-]"}, {"compound_id": 3458875, "pref_name": "6-ACETOXY-4'-ACETYL-2'-ACETYLAMIDO-2,2-TETRAMETHYLENESPIROCHROMAN-4,5'-D2-1,3,4-THIA-DIAZOLINE", "inchikey": "PQGPZPYOQYGRQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O5S/c1-12(24)21-18-22-23(13(2)25)20(29-18)11-19(8-4-5-9-19)28-17-7-6-15(10-16(17)20)27-14(3)26/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,21,22,24)", "smiles": "CC(=O)NC1=NN(C(=O)C)C2(CC3(CCCC3)Oc4ccc(OC(=O)C)cc24)S1"}, {"compound_id": 3260719, "pref_name": "3-BROMO-5-METHYLANILINE", "inchikey": "YIZRPAWCIFTHNA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8BrN/c1-5-2-6(8)4-7(9)3-5/h2-4H,9H2,1H3", "smiles": "BrC=1C=C(N)C=C(C1)C"}, {"compound_id": 3251894, "pref_name": "3-CHLORO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-CARBOXYLIC ACID", "inchikey": "DHDYWKZMHZPMFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7ClO4/c16-12-6-10-9(5-11(12)15(19)20)13(17)7-3-1-2-4-8(7)14(10)18/h1-6H,(H,19,20)", "smiles": "OC(=O)c1c(Cl)cc2C(=O)c3c(cccc3)C(=O)c2c1"}, {"compound_id": 3216140, "pref_name": "N,N'-BIS(4-CYCLOHEXYLPHENYL)BENZENE-1,4-DIAMINE", "inchikey": "CTHNIBNPESVSGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H36N2/c1-3-7-23(8-4-1)25-11-15-27(16-12-25)31-29-19-21-30(22-20-29)32-28-17-13-26(14-18-28)24-9-5-2-6-10-24/h11-24,31-32H,1-10H2", "smiles": "C1CCC(CC1)c1ccc(Nc2ccc(Nc3ccc(cc3)C3CCCCC3)cc2)cc1"}, {"compound_id": 2324943, "pref_name": "VLX-1005", "inchikey": "OWHBVKBNNRYMIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)", "smiles": "COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O"}, {"compound_id": 3214647, "pref_name": "6-HYDROXY-5A-METHYL-3,9-DIMETHYLIDENEDECAHYDRONAPHTHO[1,2-B]FURAN-2(3H)-ONE (REYNOSIN)", "inchikey": "FKBUODICGDOIGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3", "smiles": "C[C@@]12CC[C@@H]3[C@@H]([C@H]1C(=C)CC[C@H]2O)OC(=O)C3=C"}, {"compound_id": 3453115, "pref_name": "2-BROMO-5-METHOXY-N'-[(1Z)-(6-METHOXY-1-NAPHTHYL)METHYLENE]BENZOHYDRAZIDE", "inchikey": "GTUMIIGFXWZLPN-UUYOSTAYSA-N", "inchi": "InChI=1S/C20H17BrN2O3/c1-25-15-6-8-17-13(10-15)4-3-5-14(17)12-22-23-20(24)18-11-16(26-2)7-9-19(18)21/h3-12H,1-2H3,(H,23,24)/b22-12-", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C/c2cccc3cc(OC)ccc23"}, {"compound_id": 3199859, "pref_name": "3-PYRIDINECARBOTHIOAMIDE", "inchikey": "XQWBMZWDJAZPPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)", "smiles": "NC(=S)c1cccnc1"}, {"compound_id": 3257188, "pref_name": "METHYL ABIETATE", "inchikey": "OVXRPXGVKBHGQO-UYWIDEMCSA-N", "inchi": "InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18+,20+,21+/m0/s1", "smiles": "COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C"}, {"compound_id": 3212385, "pref_name": "PHENICARBAZIDE", "inchikey": "AVKHCKXGKPAGEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)", "smiles": "NC(=O)NNc1ccccc1"}, {"compound_id": 3221990, "pref_name": "DIPROPYL TRISULFIDE", "inchikey": "GAZXPZNJTZIGBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3", "smiles": "CCCSSSCCC"}, {"compound_id": 3218966, "pref_name": "3,5-DIDEOXY-1,2-O-[1-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YL)ETHYLIDENE]PENTITOL", "inchikey": "ACQHZORIRZCPLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17Cl2N3O3/c1-10(21)4-12-6-22-15(23-12,7-20-9-18-8-19-20)13-3-2-11(16)5-14(13)17/h2-3,5,8-10,12,21H,4,6-7H2,1H3", "smiles": "CC(O)CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1"}, {"compound_id": 3460935, "pref_name": "6-(CHLOROMETHYL)-2-((4-(4-FLUOROPHENYL)PIPERAZIN-1-YL)METHYL)-3-HYDROXY-4H-PYRAN-4-ONE ", "inchikey": "BGYLLTMBNLIWBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClFN2O3/c18-10-14-9-15(22)17(23)16(24-14)11-20-5-7-21(8-6-20)13-3-1-12(19)2-4-13/h1-4,9,23H,5-8,10-11H2", "smiles": "OC1=C(CN2CCN(CC2)c3ccc(F)cc3)OC(=CC1=O)CCl"}, {"compound_id": 3436831, "pref_name": "N-HYDROXY-3-(4-(4-(HYDROXYMETHYL)BENZYL)PHENYL)ACRYLAMIDE", "inchikey": "ASTQTCBFXTWJPJ-MDZDMXLPSA-N", "inchi": "InChI=1S/C17H17NO3/c19-12-16-7-5-15(6-8-16)11-14-3-1-13(2-4-14)9-10-17(20)18-21/h1-10,19,21H,11-12H2,(H,18,20)/b10-9+", "smiles": "OCc1ccc(Cc2ccc(\\C=C\\C(=O)NO)cc2)cc1"}, {"compound_id": 3224656, "pref_name": "3-[[(5-AMINO-1,3,3-TRIMETHYLCYCLOHEXYL)METHYL]AMINO]-2-HYDROXYPROPYL 2-METHYL-2-NONYLUNDECANOATE", "inchikey": "GIGKALGXBCPIBB-UHFFFAOYSA-N", "inchi": "InChI=1/C34H68N2O3/c1-7-9-11-13-15-17-19-21-34(6,22-20-18-16-14-12-10-8-2)31(38)39-26-30(37)25-36-28-33(5)24-29(35)23-32(3,4)27-33/h29-30,36-37H,7-28,35H2,1-6H3", "smiles": "O=C(OCC(O)CNCC1(C)CC(N)CC(C)(C)C1)C(C)(CCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3213491, "pref_name": "2-[(1-METHYL-2-PHENOXYETHYL)AMINO]ETHANOL", "inchikey": "RANHEEPQMBBPKB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17NO2/c1-10(12-7-8-13)9-14-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3", "smiles": "OCCNC(C)COC=1C=CC=CC1"}, {"compound_id": 3444302, "pref_name": "2-CHLOROPHENYLHYDRAZONO-1H-TETRAZOL-5-YL-ACETONITRILE", "inchikey": "DWKYNSCLJLHCKC-MDWZMJQESA-N", "inchi": "InChI=1S/C9H6ClN7/c10-6-3-1-2-4-7(6)12-13-8(5-11)9-14-16-17-15-9/h1-4,12H,(H,14,15,16,17)/b13-8+", "smiles": "Clc1ccccc1N\\N=C(/C#N)\\c2nnn[nH]2"}, {"compound_id": 3222858, "pref_name": "BOLAZINE", "inchikey": "ZGNIWNQKJOBSHC-NTFOUPGFSA-N", "inchi": "InChI=1S/C40H64N2O2/c1-23-21-39(5)25(7-9-27-29-11-12-35(44)38(29,4)18-14-30(27)39)19-32(23)41-42-33-20-26-8-10-28-31(40(26,6)22-24(33)2)13-16-37(3)17-15-34(43)36(28)37/h23-31,34-36,43-44H,7-22H2,1-6H3/b41-32+,42-33+/t23-,24?,25+,26?,27+,28?,29+,30+,31?,34?,35+,36?,37-,38+,39+,40+/m1/s1", "smiles": "C[C@@H]/1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=N/N=C5CC6CCC7C(CC[C@]8(C)CCC(O)C78)[C@@]6(C)CC5C"}, {"compound_id": 3209863, "pref_name": "1-(PHENYLCYCLOPROPYL)METHYLAMINE", "inchikey": "FUEMGCALFIHXAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N/c11-8-10(6-7-10)9-4-2-1-3-5-9/h1-5H,6-8,11H2", "smiles": "NCC1(CC1)c1ccccc1"}, {"compound_id": 3232498, "pref_name": "BENZALDEHYDE, 4-HYDROXY-3-IODO-5-METHOXY-", "inchikey": "FBBCSYADXYILEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3", "smiles": "COc1cc(C=O)cc(I)c1O"}, {"compound_id": 3255414, "pref_name": "NONENENITRILE", "inchikey": "HWVWCKLNHVPAQP-ONEGZZNKSA-N", "inchi": "InChI=1S/C9H15N/c1-2-3-4-5-6-7-8-9-10/h3-4H,2,5-8H2,1H3/b4-3", "smiles": "CCCCCCC=CC#N"}, {"compound_id": 3213174, "pref_name": "BENZENE, 1-IODO-2,3-DIMETHYL-", "inchikey": "DANMWBNOPFBJSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9I/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3", "smiles": "Cc1cccc(I)c1C"}, {"compound_id": 3238979, "pref_name": "N-(BUTOXYMETHYL)ACRYLAMIDE", "inchikey": "UTSYWKJYFPPRAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO2/c1-3-5-6-11-7-9-8(10)4-2/h4H,2-3,5-7H2,1H3,(H,9,10)", "smiles": "CCCCOCNC(=O)C=C"}, {"compound_id": 2321936, "pref_name": "PIPERAZINE", "inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2", "smiles": "C1CNCCN1"}, {"compound_id": 3457905, "pref_name": "N-(4-(DIMETHYLAMINO)BENZYLIDENE)-6-METHOXYBENZO[D]THIAZOL-2-AMINE", "inchikey": "FKXLYNJCGQGQHT-WOJGMQOQSA-N", "inchi": "InChI=1S/C17H17N3OS/c1-20(2)13-6-4-12(5-7-13)11-18-17-19-15-9-8-14(21-3)10-16(15)22-17/h4-11H,1-3H3/b18-11+", "smiles": "COc1ccc2nc(\\N=C\\c3ccc(cc3)N(C)C)sc2c1"}, {"compound_id": 3234144, "pref_name": "EFLETIRIZINE", "inchikey": "BAWMMJAUVBLLEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24F2N2O3/c22-18-5-1-16(2-6-18)21(17-3-7-19(23)8-4-17)25-11-9-24(10-12-25)13-14-28-15-20(26)27/h1-8,21H,9-15H2,(H,26,27)", "smiles": "OC(=O)COCCN1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3"}, {"compound_id": 3219773, "pref_name": "2-AMINO-N-(2-HYDROXYETHYL)BENZAMIDE", "inchikey": "TWRJRCKCJRVPKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c10-8-4-2-1-3-7(8)9(13)11-5-6-12/h1-4,12H,5-6,10H2,(H,11,13)", "smiles": "Nc1c(cccc1)C(=O)NCCO"}, {"compound_id": 3460494, "pref_name": "2-(3-HYDROXYPHENYL)-5,7-DIMETHOXYCHROMAN-4-ONE", "inchikey": "WOMLBTGWOKZNOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-4-3-5-11(18)6-10/h3-8,14,18H,9H2,1-2H3", "smiles": "COc1cc(OC)c2C(=O)CC(Oc2c1)c3cccc(O)c3"}, {"compound_id": 3253020, "pref_name": "3-PENTYLPENTANE-2,4-DIONE", "inchikey": "RSYGAEISWXZUKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-4-5-6-7-10(8(2)11)9(3)12/h10H,4-7H2,1-3H3", "smiles": "CCCCCC(C(=O)C)C(=O)C"}, {"compound_id": 3218176, "pref_name": "3,7-DIHYDROXYFAVONE", "inchikey": "UWQJWDYDYIJWKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H", "smiles": "c1ccc(cc1)c1c(c(=O)c2ccc(cc2o1)O)O"}, {"compound_id": 3218828, "pref_name": "C.I. PIGMENT RED 52, CALCIUM SALT (1:1)", "inchikey": "WGYYVXRIDZRFPW-UHFFFAOYSA-L", "inchi": "InChI=1S/C18H13ClN2O6S/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,20H,1H3,(H,23,24)(H,25,26,27)/b21-16+", "smiles": "[Ca++].Cc1cc(N/N=C2/C(=O)C(=Cc3ccccc23)C(=O)[O-])c(cc1Cl)S(=O)(=O)[O-]"}, {"compound_id": 2128322, "pref_name": "TAFETINIB", "inchikey": "KGSRYTUWXUESJK-FXBPSFAMSA-N", "inchi": "InChI=1S/C24H29FN4O2/c1-4-29(5-2)12-11-26-23(30)20-14(3)27-22-16(20)7-6-8-17(22)21-18-13-15(25)9-10-19(18)28-24(21)31/h9-10,13,27H,4-8,11-12H2,1-3H3,(H,26,30)(H,28,31)/b21-17-", "smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21"}, {"compound_id": 3216302, "pref_name": "1(3H)-ISOBENZOFURANONE, 3-(BENZO[F]QUINOLIN-3-YLMETHYLENE)-", "inchikey": "JMTWWDIOGUSVMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13NO2/c24-22-19-8-4-3-7-18(19)21(25-22)13-15-10-11-17-16-6-2-1-5-14(16)9-12-20(17)23-15/h1-13H/b21-13+", "smiles": "O=C1O/C(=C/c2nc3c(cc2)c2ccccc2cc3)/c2c1cccc2"}, {"compound_id": 3239757, "pref_name": "METHYL N-NONANOATE", "inchikey": "IJXHLVMUNBOGRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3", "smiles": "CCCCCCCCC(=O)OC"}, {"compound_id": 3207408, "pref_name": "THIOPHENE, 2,5-DIBROMO-", "inchikey": "KBVDUUXRXJTAJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Br2S/c5-3-1-2-4(6)7-3/h1-2H", "smiles": "Brc1ccc(Br)s1"}, {"compound_id": 2324173, "pref_name": "CARPHENAZINE", "inchikey": "XZSMZRXAEFNJCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3", "smiles": "CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2"}, {"compound_id": 3241606, "pref_name": "3,7-DIMETHYLOCTANE-1,6-DIOL", "inchikey": "NNEAXJVXQGZFAF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O2/c1-8(2)10(12)5-4-9(3)6-7-11/h8-12H,4-7H2,1-3H3", "smiles": "OCCC(C)CCC(O)C(C)C"}, {"compound_id": 3235783, "pref_name": "N2-(2,4-DINITROPHENYL)-L-GLUTAMINE", "inchikey": "OLIFDVJRECUYJH-QMMMGPOBSA-N", "inchi": "InChI=1/C11H12N4O7/c12-10(16)4-3-8(11(17)18)13-7-2-1-6(14(19)20)5-9(7)15(21)22/h1-2,5,8,13H,3-4H2,(H2,12,16)(H,17,18)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCC(=O)N"}, {"compound_id": 3207203, "pref_name": "PROPANEDIOIC ACID, PHENYL-, DIETHYL ESTER", "inchikey": "FGYDHYCFHBSNPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(C(=O)OCC)c1ccccc1"}, {"compound_id": 3260206, "pref_name": "TRI(TRIDECYL) BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "RKPOLXDFMLKRHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H84O6/c1-4-7-10-13-16-19-22-25-28-31-34-39-52-46(49)43-37-38-44(47(50)53-40-35-32-29-26-23-20-17-14-11-8-5-2)45(42-43)48(51)54-41-36-33-30-27-24-21-18-15-12-9-6-3/h37-38,42H,4-36,39-41H2,1-3H3", "smiles": "CCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCC)c(c1)C(=O)OCCCCCCCCCCCCC"}, {"compound_id": 3259044, "pref_name": "SENNOSIDE A", "inchikey": "IPQVTOJGNYVQEO-KGFNBKMBSA-N", "inchi": "InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3241478, "pref_name": "MORPHOLINE, 4,4'-(1,2-ETHANEDIYL)BIS-", "inchikey": "QRQKCMFVJWNKQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H2", "smiles": "C(CN1CCOCC1)N1CCOCC1"}, {"compound_id": 3197143, "pref_name": "BENZENESULFONIC ACID, 3-AMINO-4-ETHYL-", "inchikey": "CORQIZCSHKRWRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3S/c1-2-6-3-4-7(5-8(6)9)13(10,11)12/h3-5H,2,9H2,1H3,(H,10,11,12)", "smiles": "CCc1c(N)cc(cc1)S(=O)(=O)O"}, {"compound_id": 3212247, "pref_name": "TROPAPRIDE", "inchikey": "PCIWCYUKRZFCMF-YQQQUEKLSA-N", "inchi": "InChI=1S/C23H28N2O3/c1-27-21-10-6-9-20(22(21)28-2)23(26)24-17-13-18-11-12-19(14-17)25(18)15-16-7-4-3-5-8-16/h3-10,17-19H,11-15H2,1-2H3,(H,24,26)/t17?,18-,19+", "smiles": "COc1cccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1OC"}, {"compound_id": 2321240, "pref_name": "DISTIGMINE BROMIDE", "inchikey": "GJHSNEVFXQVOHR-UHFFFAOYSA-L", "inchi": "InChI=1S/C22H32N4O4.2BrH/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20;;/h9-14,17-18H,5-8,15-16H2,1-4H3;2*1H/q+2;;/p-2", "smiles": "CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1.[Br-].[Br-]"}, {"compound_id": 3448543, "pref_name": "1-HEXYL-3,4-DIMETHYL-1H-PYRROLE-2,5-DIONE", "inchikey": "KMCQUOYVMDFZLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO2/c1-4-5-6-7-8-13-11(14)9(2)10(3)12(13)15/h4-8H2,1-3H3", "smiles": "CCCCCCN1C(=O)C(=C(C)C1=O)C"}, {"compound_id": 3245368, "pref_name": "N-[3-[[[(4,5-DIHYDRO-2,4-DIMETHYL-1H-IMIDAZOL-1-YL)CARBONYL]AMINO]METHYL]-3,5,5-TRIMETHYLCYCLOHEXYL]-4,5-DIHYDRO-2,4-DIMETHYL-1H-IMIDAZOLE-1-CARBOXAMIDE", "inchikey": "AERVMEVXZLZSML-UHFFFAOYSA-N", "inchi": "InChI=1/C22H38N6O2/c1-14-10-27(16(3)24-14)19(29)23-13-22(7)9-18(8-21(5,6)12-22)26-20(30)28-11-15(2)25-17(28)4/h14-15,18H,8-13H2,1-7H3,(H,23,29)(H,26,30)", "smiles": "O=C(NCC1(C)CC(NC(=O)N2C(=NC(C)C2)C)CC(C)(C)C1)N3C(=NC(C)C3)C"}, {"compound_id": 3215680, "pref_name": "MEDROXYPROGESTERONE", "inchikey": "FRQMUZJSZHZSGN-HBNHAYAOSA-N", "inchi": "InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12"}, {"compound_id": 3205948, "pref_name": "SODIUM HYDROGEN [N,N-BIS[2-[BIS(CARBOXYMETHYL)AMINO]ETHYL]GLYCINATO(5-)]FERRATE(2-)", "inchikey": "UEHRTZASQAWUOJ-UHFFFAOYSA-J", "smiles": "[Na+].[Fe+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)CC([O-])=O"}, {"compound_id": 3260190, "pref_name": "ETHANOL, 2-(3-METHYLPHENOXY)-", "inchikey": "FDBXUXVQIOQYIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7,10H,5-6H2,1H3", "smiles": "Cc1cccc(OCCO)c1"}, {"compound_id": 3440270, "pref_name": "MONOCHLOROACETAL", "inchikey": "OVXJWSYBABKZMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13ClO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3", "smiles": "CCOC(CCl)OCC"}, {"compound_id": 3251681, "pref_name": "CHLORAMBEN-METHYL", "inchikey": "DTSSCQVCVYZGSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl2NO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3", "smiles": "COC(=O)C1=CC(Cl)=CC(N)=C1Cl"}, {"compound_id": 3230988, "pref_name": "CYAZOFAMID", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3", "smiles": "CN(C)S(=O)(=O)n1c(nc(Cl)c1-c1ccc(C)cc1)C#N"}, {"compound_id": 3239252, "pref_name": "8-ACETYL-3H-PHENOTHIAZIN-3-ONE", "inchikey": "ULPPMBLZALUHJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO2S/c1-8(16)9-2-5-13-12(6-9)15-11-4-3-10(17)7-14(11)18-13/h2-7H,1H3", "smiles": "CC(=O)c1cc2c(sc3cc(=O)ccc3n2)cc1"}, {"compound_id": 3431524, "pref_name": "APIGENIDIN", "inchikey": "GYQDOAKHUGURPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4.ClH/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14;/h1-8H,(H2-,16,17,18);1H", "smiles": "[Cl-].Oc1ccc(cc1)c2ccc3c(O)cc(O)cc3[o+]2"}, {"compound_id": 3448161, "pref_name": "CIS-2-CYANO-5-((DIMETHYLAMINO)METHYL)-N,N-DIETHYL-1,3-DITHIANE-2-CARBOXAMIDE OXALATE", "inchikey": "XLSJQJHESRWJHP-GLONMADXSA-N", "inchi": "InChI=1S/C13H23N3OS2.C2H2O4/c1-5-16(6-2)12(17)13(10-14)18-8-11(9-19-13)7-15(3)4;3-1(4)2(5)6/h11H,5-9H2,1-4H3;(H,3,4)(H,5,6)/t11-,13-;", "smiles": "CCN(CC)C(=O)[C@@]1(SC[C@@H](CN(C)C)CS1)C#N.OC(=O)C(=O)O"}, {"compound_id": 3262409, "pref_name": "TETRAKIS(4-METHYLPHENYL) ORTHOSILICATE", "inchikey": "QVRHUEBADCVHJB-UHFFFAOYSA-N", "inchi": "InChI=1/C28H28O4Si/c1-21-5-13-25(14-6-21)29-33(30-26-15-7-22(2)8-16-26,31-27-17-9-23(3)10-18-27)32-28-19-11-24(4)12-20-28/h5-20H,1-4H3", "smiles": "O(C1=CC=C(C=C1)C)[Si](OC2=CC=C(C=C2)C)(OC3=CC=C(C=C3)C)OC4=CC=C(C=C4)C"}, {"compound_id": 3199299, "pref_name": "PYRIMIDINE, 4,6-DICHLORO-5-NITRO-2-PHENYL-", "inchikey": "SDWYUIVXOJWKKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5Cl2N3O2/c11-8-7(15(16)17)9(12)14-10(13-8)6-4-2-1-3-5-6/h1-5H", "smiles": "[O-][N+](=O)c1c(Cl)nc(nc1Cl)c1ccccc1"}, {"compound_id": 3434509, "pref_name": "(3S,3AS,6R,7S,9AS)-3-(2-HYDROXY-ETHOXY)-1,1,7-TRIMETHYL-DECAHYDRO-3A,7-METHANO-CYCLOPENTACYCLOOCTEN-6-OL", "inchikey": "DUDVQQOMKAFVRV-AUOOEQCUSA-N", "inchi": "InChI=1S/C17H30O3/c1-15(2)10-14(20-9-8-18)17-7-5-13(19)16(3,11-17)6-4-12(15)17/h12-14,18-19H,4-11H2,1-3H3/t12-,13+,14-,16-,17-/m0/s1", "smiles": "CC1(C)C[C@H](OCCO)[C@]23CC[C@@H](O)[C@@](C)(CC[C@@H]12)C3"}, {"compound_id": 3452315, "pref_name": "2-(3-(4-CHLOROPHENYL)-2-((4-HYDROXY-3-METHOXYBENZYLIDENE)HYDRAZONO)-2,3-DIHYDROTHIAZOL-4-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "AROAKMGUTMPCQP-KZHFWBEPSA-N", "inchi": "InChI=1S/C23H16ClN3O4S/c1-31-22-10-14(2-8-21(22)30)12-25-26-23-27(16-5-3-15(24)4-6-16)19(13-32-23)18-11-17(28)7-9-20(18)29/h2-13,30H,1H3/b25-12+,26-23-", "smiles": "COc1cc(\\C=N\\N=C\\2/SC=C(N2c3ccc(Cl)cc3)C4=CC(=O)C=CC4=O)ccc1O"}, {"compound_id": 3448019, "pref_name": "2-P-TOLYL-1-(1H-1,2,4-TRIAZOL-1-YL)-3-(TRIMETHYLSILYL)PROPAN-2-OL", "inchikey": "SRDNEQUFAHHKDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3OSi/c1-13-5-7-14(8-6-13)15(19,10-20(2,3)4)9-18-12-16-11-17-18/h5-8,11-12,19H,9-10H2,1-4H3", "smiles": "Cc1ccc(cc1)C(O)(Cn2cncn2)C[Si](C)(C)C"}, {"compound_id": 3459706, "pref_name": "N'-(4-METHOXYBENZYLIDENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "JZAHOFDZOHUSCA-LGJNPRDNSA-N", "inchi": "InChI=1S/C21H17F3N4O2/c1-30-17-9-7-14(8-10-17)13-26-28-20(29)18-6-3-11-25-19(18)27-16-5-2-4-15(12-16)21(22,23)24/h2-13H,1H3,(H,25,27)(H,28,29)/b26-13+", "smiles": "COc1ccc(\\C=N\\NC(=O)c2cccnc2Nc3cccc(c3)C(F)(F)F)cc1"}, {"compound_id": 3227672, "pref_name": "2-CHLOROHEXANE", "inchikey": "GLCIPJOIEVLTPR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13Cl/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3", "smiles": "ClC(C)CCCC"}, {"compound_id": 3212087, "pref_name": "3,4-DIMETHYL-5-PYRAZOLONE", "inchikey": "CMTNHTJUNZPFMW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8N2O/c1-3-4(2)6-7-5(3)8/h1-2H3,(H2,6,7,8)", "smiles": "O=C1NNC(=C1C)C"}, {"compound_id": 3257488, "pref_name": "ACETAMIDE, N-[5-[BIS(PHENYLMETHYL)AMINO]-2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]-", "inchikey": "JYAAXCNACZCCRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H25BrN6O6/c1-19(37)31-24-15-26(34(17-20-9-5-3-6-10-20)18-21-11-7-4-8-12-21)28(42-2)16-25(24)32-33-29-23(30)13-22(35(38)39)14-27(29)36(40)41/h3-16H,17-18H2,1-2H3,(H,31,37)/b33-32+", "smiles": "COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3202534, "pref_name": "TP_9888", "inchikey": "PPLHJYOTUIILGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N2/c1-4-11(3)10-13(5-2)16-14-8-6-12(15)7-9-14/h6-9,11,13,16H,4-5,10,15H2,1-3H3", "smiles": "CCC(C)CC(CC)Nc1ccc(N)cc1"}, {"compound_id": 3194804, "pref_name": "1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 2-[2,6-BIS(1-METHYLETHYL)PHENYL]-6-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]", "inchikey": "HLYXVMWDKPFROM-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H43NO3/c1-23(2)27-12-10-13-28(24(3)4)34(27)39-35(40)30-15-11-14-29-32(21-20-31(33(29)30)36(39)41)42-26-18-16-25(17-19-26)38(8,9)22-37(5,6)7/h10-21,23-24H,22H2,1-9H3", "smiles": "CC(C)C1=CC=CC(C(C)C)=C1N1C(=O)C2=CC=CC3=C(OC4=CC=C(C=C4)C(C)(C)CC(C)(C)C)C=CC(C1=O)=C23"}, {"compound_id": 3427731, "pref_name": "2-((3R,6S,9R,12R,17AS)-9-((1H-INDOL-3-YL)METHYL)-6-ISOBUTYL-3-ISOPROPYL-1,4,7,10,13-PENTAOXOHEXADECAHYDRO-1H-PYRROLO[1,2-A][1,4,7,10,13]PENTAAZACYCLOPENTADECIN-12-YL)ACETIC ACID", "inchikey": "VYCMAAOURFJIHD-PJNXIOHISA-N", "inchi": "InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1", "smiles": "CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC1=O)C(C)C"}, {"compound_id": 3197446, "pref_name": "1-TERT-BUTOXY-2-PROPANOL", "inchikey": "GQCZPFJGIXHZMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3", "smiles": "CC(O)COC(C)(C)C"}, {"compound_id": 3223187, "pref_name": "PYRETHRIN I", "inchikey": "ROVGZAWFACYCSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3", "smiles": "CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=CC=C)=C2C)C1(C)C"}, {"compound_id": 3237548, "pref_name": "CHLORHEXADOL", "inchikey": "QVFWZNCVPCJQOP-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3/t5-,6-/m0/s1", "smiles": "CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl"}, {"compound_id": 3240314, "pref_name": "CYFLUTHRIN", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3", "smiles": "CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1"}, {"compound_id": 3200837, "pref_name": "OCTOTIAMINE", "inchikey": "VJTXQHYNRDGLON-LTGZKZEYSA-N", "inchi": "InChI=1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/b21-16+", "smiles": "COC(=O)CCCCC(CCSSC(CCO)=C(/C)N(Cc1cnc(C)nc1N)C=O)SC(C)=O"}, {"compound_id": 3259509, "pref_name": "2-[[1-(4-METHOXY-2-METHYLPHENYL)-6-(TRIFLUOROMETHOXY)PYRROLO[3,2-C]QUINOLIN-4-YL]AMINO]ETHANOL", "inchikey": "DMVYKDGMHJMQBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20F3N3O3/c1-13-12-14(30-2)6-7-17(13)28-10-8-16-20(28)15-4-3-5-18(31-22(23,24)25)19(15)27-21(16)26-9-11-29/h3-8,10,12,29H,9,11H2,1-2H3,(H,26,27)", "smiles": "Cc1cc(ccc1n1ccc2c1c1cccc(c1[nH]c2=NCCO)OC(F)(F)F)OC"}, {"compound_id": 3446779, "pref_name": "N-(3,4-DIMETHOXYBENZYL)-4-(HEPTYLOXY)BENZAMIDE", "inchikey": "PKGFWOHSZJUCCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31NO4/c1-4-5-6-7-8-15-28-20-12-10-19(11-13-20)23(25)24-17-18-9-14-21(26-2)22(16-18)27-3/h9-14,16H,4-8,15,17H2,1-3H3,(H,24,25)", "smiles": "CCCCCCCOc1ccc(cc1)C(=O)NCc2ccc(OC)c(OC)c2"}, {"compound_id": 3437640, "pref_name": "1-(2-OXOPYRROLIDIN-1-YL)-3-(4-PHENYLPIPERAZIN-1-YL)PROPAN-2-YL PROPYLCARBAMATE", "inchikey": "SHTYVLVIBRZHEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32N4O3/c1-2-10-22-21(27)28-19(17-25-11-6-9-20(25)26)16-23-12-14-24(15-13-23)18-7-4-3-5-8-18/h3-5,7-8,19H,2,6,9-17H2,1H3,(H,22,27)", "smiles": "CCCNC(=O)OC(CN1CCN(CC1)c2ccccc2)CN3CCCC3=O"}, {"compound_id": 3209315, "pref_name": "ACETIC ACID, (2-FORMYLPHENOXY)-", "inchikey": "ANWMNLAAFDCKMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-5H,6H2,(H,11,12)", "smiles": "OC(=O)COc1c(C=O)cccc1"}, {"compound_id": 2123096, "pref_name": "ATRACURIUM BESYLATE", "inchikey": "XXZSQOVSEBAPGS-UHFFFAOYSA-L", "inchi": "InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2", "smiles": "COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1"}, {"compound_id": 3433980, "pref_name": "(O,O-DIETHYL PHOSPHOROTHIOIC)-2-(4-NITROPHENOXY)-N'-(2-OXOINDOLIN-3-YLIDENE)ACETOHYDRAZONIC ANHYDRIDE", "inchikey": "WYDSGUXZHZZAPK-PYCFMQQDSA-N", "inchi": "InChI=1S/C20H21N4O7PS/c1-3-29-32(33,30-4-2)31-18(13-28-15-11-9-14(10-12-15)24(26)27)22-23-19-16-7-5-6-8-17(16)21-20(19)25/h5-12H,3-4,13H2,1-2H3,(H,21,23,25)/b22-18-", "smiles": "CCOP(=S)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\COc3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 2128321, "pref_name": "TAFENOQUINE", "inchikey": "LBHLFPGPEGDCJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3", "smiles": "COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1"}, {"compound_id": 3458059, "pref_name": "4-{[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YL]METHYL}MORPHOLINE", "inchikey": "IJDTUTXMBDYEFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N5O/c1-2-4-17(18-19-21-22-20-18)16(3-1)15-7-5-14(6-8-15)13-23-9-11-24-12-10-23/h1-8H,9-13H2,(H,19,20,21,22)", "smiles": "C(N1CCOCC1)c2ccc(cc2)c3ccccc3c4nnn[nH]4"}, {"compound_id": 3430284, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[4,3-C]PYRIDIN-4-YL)PHENYL)-3-(2-FLUORO-5-METHYLPHENYL)UREA", "inchikey": "QGQLLWVFLMETJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FN6O/c1-11-2-7-14(21)16(10-11)25-20(28)24-13-5-3-12(4-6-13)18-17-15(8-9-23-18)26-27-19(17)22/h2-10H,1H3,(H3,22,26,27)(H2,24,25,28)", "smiles": "Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3nccc4[nH]nc(N)c34)c1"}, {"compound_id": 3427350, "pref_name": "N-(3-((6-(DIMETHYLAMINO)-8-HYDROXY-9H-PURIN-9-YL)METHYL)PHENYL)FORMAMIDE ", "inchikey": "RKHORDJPQVSPKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N6O2/c1-20(2)13-12-14(17-8-16-13)21(15(23)19-12)7-10-4-3-5-11(6-10)18-9-22/h3-6,8-9H,7H2,1-2H3,(H,18,22)(H,19,23)", "smiles": "CN(C)c1ncnc2c1nc(O)n2Cc3cccc(NC=O)c3"}, {"compound_id": 3459015, "pref_name": "N-((2-HYDROXYNAPHTHALEN-1-YL)(1H-INDOL-3-YL))METHYL)ACETAMIDE", "inchikey": "RFITULLQMVLNLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N2O2/c1-13(24)23-21(17-12-22-18-9-5-4-8-16(17)18)20-15-7-3-2-6-14(15)10-11-19(20)25/h2-12,21-22,25H,1H3,(H,23,24)", "smiles": "CC(=O)NC(c1c[nH]c2ccccc12)c3c(O)ccc4ccccc34"}, {"compound_id": 3227104, "pref_name": "FLUOREN-9-ONE HYDRAZONE", "inchikey": "YCNUILAKOMIBAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2/c14-15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H,14H2", "smiles": "NN=C1c2c(cccc2)c2c1cccc2"}, {"compound_id": 3260336, "pref_name": "8:2 FLUOROTELOMER SULFONIC ACID", "inchikey": "ALVYVCQIFHTIRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30)", "smiles": "C([S](=O)(=O)O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3442879, "pref_name": "7-(2-BROMOBENZYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "OPGBGTPIEHVDKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14BrNO3/c17-14-4-2-1-3-11(14)10-21-12-5-6-15-13(9-12)16(19)18-7-8-20-15/h1-6,9H,7-8,10H2,(H,18,19)", "smiles": "Brc1ccccc1COc2ccc3OCCNC(=O)c3c2"}, {"compound_id": 3203877, "pref_name": "DIDODECYL NONYLPHENYL PHOSPHITE", "inchikey": "XRZOGOFWWKOYPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H73O3P/c1-4-7-10-13-16-18-20-23-26-31-36-40-43(41-37-32-27-24-21-19-17-14-11-8-5-2)42-39-35-30-29-34-38(39)33-28-25-22-15-12-9-6-3/h29-30,34-35H,4-28,31-33,36-37H2,1-3H3", "smiles": "CCCCCCCCCCCCOP(OCCCCCCCCCCCC)Oc1c(CCCCCCCCC)cccc1"}, {"compound_id": 3460893, "pref_name": "2-METHOXYANTHRAQUINONE", "inchikey": "APLQXUAECQNQFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c1-18-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3", "smiles": "COc1ccc2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 3241825, "pref_name": "TRITETRACOSYLALUMINIUM", "inchikey": "MKWOCFYVIMOMNG-UHFFFAOYSA-N", "inchi": "InChI=1/3C24H49.Al/c3*1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2;/h3*1,3-24H2,2H3;/rC72H147Al/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73(71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-72H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3245091, "pref_name": "3-ETHYL-P-CRESOL", "inchikey": "BTRPJOHXPQOVLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-3-8-6-9(10)5-4-7(8)2/h4-6,10H,3H2,1-2H3", "smiles": "CCc1c(C)ccc(O)c1"}, {"compound_id": 3454748, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((2-(M-TOLYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "RPXUSIPVZCDSQE-XMHGGMMESA-N", "inchi": "InChI=1S/C24H22F3N3O4/c1-15-7-6-9-17(11-15)28-23-29-20(24(25,26)27)12-21(30-23)34-13-16-8-4-5-10-18(16)19(14-32-2)22(31)33-3/h4-12,14H,13H2,1-3H3,(H,28,29,30)/b19-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3cccc(C)c3)n2)C(F)(F)F"}, {"compound_id": 3440363, "pref_name": "(E)-2,6-DIFLUORO-N-(4-((PENTAN-2-YLOXYIMINO)METHYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "KLMWOONVTWCTIQ-FSJBWODESA-N", "inchi": "InChI=1S/C20H21F2N3O3/c1-3-5-13(2)28-23-12-14-8-10-15(11-9-14)24-20(27)25-19(26)18-16(21)6-4-7-17(18)22/h4,6-13H,3,5H2,1-2H3,(H2,24,25,26,27)/b23-12+", "smiles": "CCCC(C)O\\N=C\\c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3235725, "pref_name": "TETRASODIUM 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"CCC(c1ccccc1)c2noc(CCN(CC)CC)n2"}, {"compound_id": 3457454, "pref_name": "1-PHENYL-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "IWJUCYVBYPMRMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15N7OS2/c31-21(26-15-6-2-1-3-7-15)27-16-8-9-18-17(11-16)20(25-13-24-18)32-22-29-28-19(30-22)14-5-4-10-23-12-14/h1-13H,(H2,26,27,31)", "smiles": "S=C(Nc1ccccc1)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2"}, {"compound_id": 3451492, "pref_name": "TRANS-4,4-DIMETHYL-1,7-BIS(4-CHLOROPHENYL)-HEPTA-1,6-DIENE-3,5-DIONES", "inchikey": "MQEXMTGIUATVRU-FNCQTZNRSA-N", "inchi": "InChI=1S/C21H18Cl2O2/c1-21(2,19(24)13-7-15-3-9-17(22)10-4-15)20(25)14-8-16-5-11-18(23)12-6-16/h3-14H,1-2H3/b13-7+,14-8+", "smiles": "CC(C)(C(=O)\\C=C\\c1ccc(Cl)cc1)C(=O)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 3212271, "pref_name": "1,6-BIS-[(2,2-DIMETHYL-3-LAUROYLOXY-PROPYLIDENE)-AMINO]HEXANE", "inchikey": "VSXDJUKBLDLTTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H76N2O4/c1-7-9-11-13-15-17-19-21-25-29-37(43)45-35-39(3,4)33-41-31-27-23-24-28-32-42-34-40(5,6)36-46-38(44)30-26-22-20-18-16-14-12-10-8-2/h33-34H,7-32,35-36H2,1-6H3", "smiles": "CCCCCCCCCCCC(=O)OCC(C)(C)C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC"}, {"compound_id": 3243136, "pref_name": "N-PROPARGYLNORMORPHINE", "inchikey": "NGOKGGHABHVRMX-SSTWWWIQSA-N", "inchi": "InChI=1S/C19H19NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h1,3-6,12-13,15,18,21-22H,7-10H2/t12-,13+,15-,18-,19-/m0/s1", "smiles": "O[C@H]1C=C[C@H]2[C@H]3Cc4c5c(O[C@@H]1[C@@]25CCN3CC#C)c(O)cc4"}, {"compound_id": 3242866, "pref_name": "BENZOYLMESACONINE", "inchikey": "PULWZCUZNRVAHT-IJNXHYLPSA-N", "smiles": "CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC"}, {"compound_id": 3447366, "pref_name": "DYSOXYLUMIC ACID D", "inchikey": "MHRRSKWTZITKSU-YACWSAMRSA-N", "inchi": "InChI=1S/C38H54O17/c1-16(2)28(44)34(48)54-22-12-24(43)52-14-20-26-31(47)30(46)25(19-9-10-51-13-19)38(26,8)33(55-35(49)29(45)17(3)4)32(53-18(5)40)27(20)37(22,7)21(11-23(41)42)36(6,50)15-39/h9-10,13,16-17,21-22,25,27-33,39,44-47,50H,11-12,14-15H2,1-8H3,(H,41,42)/t21-,22+,25+,27+,28?,29?,30+,31-,32+,33-,36?,37+,38-/m0/s1", "smiles": "CC(C)C(O)C(=O)O[C@@H]1CC(=O)OCC2=C3[C@H](O)[C@H](O)[C@@H](c4cocc4)[C@]3(C)[C@@H](OC(=O)C(O)C(C)C)[C@H](OC(=O)C)[C@@H]2[C@]1(C)[C@@H](CC(=O)O)C(C)(O)CO"}, {"compound_id": 3236686, "pref_name": "PROS-METHYLIMIDAZOLEACETIC ACID", "inchikey": "UJCGYTCAMOHYCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)", "smiles": "Cn1cncc1CC(O)=O"}, {"compound_id": 2320421, "pref_name": "VALEMETOSTAT", "inchikey": "SSDRNUPMYCFXGM-UYPAYLBCSA-N", "inchi": "InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/t17-,18-,26-/m1/s1", "smiles": "Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1"}, {"compound_id": 3256002, "pref_name": "1,3,4-THIADIAZOL-2-AMINE, 5-ETHYL-", "inchikey": "QXTRPGAMVIONMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)", "smiles": "CCc1nnc(N)s1"}, {"compound_id": 3228434, "pref_name": "ACETOPHENONE, 4'-(4-METHYL-1-PIPERAZINYL)-", "inchikey": "IRIZGAMYKHTLKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O/c1-11(16)12-3-5-13(6-4-12)15-9-7-14(2)8-10-15/h3-6H,7-10H2,1-2H3", "smiles": "CN1CCN(CC1)c1ccc(cc1)C(=O)C"}, {"compound_id": 3454669, "pref_name": "METHYL CIS-3,4-DIMETHOXYCINNAMATE", "inchikey": "JXRYDOZRPYFBKO-ALCCZGGFSA-N", "inchi": "InChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5-", "smiles": "COC(=O)\\C=C/c1ccc(OC)c(OC)c1"}, {"compound_id": 3224100, "pref_name": "SODIUM 4-[4-[[3-[(ETHYLANILINO)SULPHONYL]-4-METHYLPHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "JFHJWLUJQQTHIL-UHFFFAOYSA-M", "inchi": "InChI=1/C25H25N5O6S2.Na/c1-4-18-7-5-6-8-22(18)29-37(32,33)23-15-19(10-9-16(23)2)26-27-24-17(3)28-30(25(24)31)20-11-13-21(14-12-20)38(34,35)36;/h5-15,24,29H,4H2,1-3H3,(H,34,35,36);/q;+1/p-1", "smiles": "[Na+].CCc4ccccc4NS(=O)(=O)c1cc(ccc1C)N=NC3C(C)=N/N(c2ccc(cc2)S([O-])(=O)=O)C3=O"}, {"compound_id": 3447698, "pref_name": "ACIFLUORFEN-METHYL", "inchikey": "AHGMXAFUHVRQAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClF3NO5/c1-24-14(21)10-7-9(3-4-12(10)20(22)23)25-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3", "smiles": "COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3224233, "pref_name": "1,4,5-TRIAMINO-2,3-DICHLORO-8-HYDROXYANTHRAQUINONE", "inchikey": "PRRRMBDHOGEKOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2N3O3/c15-9-10(16)12(19)8-7(11(9)18)13(21)5-3(17)1-2-4(20)6(5)14(8)22/h1-2,20H,17-19H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(N)c(Cl)c(Cl)c(N)c1C2=O"}, {"compound_id": 3260328, "pref_name": "3-SULFOLENE", "inchikey": "MBDNRNMVTZADMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2", "smiles": "O=S1(=O)CC=CC1"}, {"compound_id": 3261934, "pref_name": "3,5,5-TRIMETHYLHEXYL OLEATE", "inchikey": "NDUUAOMVVPFOQX-YPKPFQOOSA-N", "inchi": "InChI=1/C27H52O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(28)29-23-22-25(2)24-27(3,4)5/h13-14,25H,6-12,15-24H2,1-5H3", "smiles": "O=C(OCCC(C)CC(C)(C)C)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3205513, "pref_name": "6-[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLOXAN-2-YL]OXY-14-ETHYL-12-HYDROXY-7-METHOXY-4-(4-METHOXY-4,6-DIMETHYL-5-OXOOXAN-2-YL)OXY-3,5,7,9,11,13-HEXAMETHYL-13-(3,4,5,6-TETRAHYDROXYOXAN-2-YL)OXY-OXACYCLOTETRADECANE-2,10-DIONE  (CLARITHROMYCIN MET 12 -893)", "inchikey": "PQHRMZSBUSGCHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H75NO18/c1-15-26-43(10,62-40-32(49)30(47)31(48)38(53)61-40)34(50)21(4)28(45)19(2)17-42(9,55-14)36(60-39-29(46)25(44(11)12)16-20(3)56-39)22(5)33(23(6)37(52)58-26)59-27-18-41(8,54-13)35(51)24(7)57-27/h19-27,29-34,36,38-40,46-50,53H,15-18H2,1-14H3", "smiles": "O(C3OC(C)CC(C3O)N(C)C)C1C(CC(C)C(C(C)C(C(C(CC)OC(C(C)C(C1C)OC2OC(C)C(C(C2)(C)OC)=O)=O)(C)OC4OC(O)C(O)C(O)C4O)O)=O)(C)OC"}, {"compound_id": 3455763, "pref_name": "(+/-)-REL-(1S,3AS,4S,6AR)-4-(2,6-DIMETHOXYPHENOXY)-1-(2-METHOXY-5-(2-METHOXYETHOXY)PHENYL)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "TZLCRRPJTRAHDB-HGYDTUITSA-N", "inchi": "InChI=1S/C24H30O9/c1-26-10-11-30-15-8-9-18(27-2)16(12-15)21-17-13-31-23(24(17,25)14-32-21)33-22-19(28-3)6-5-7-20(22)29-4/h5-9,12,17,21,23,25H,10-11,13-14H2,1-4H3/t17-,21-,23+,24-/m1/s1", "smiles": "COCCOc1ccc(OC)c(c1)[C@H]2OC[C@]3(O)[C@H](Oc4c(OC)cccc4OC)OC[C@H]23"}, {"compound_id": 3451253, "pref_name": "1-(4-METHYLPHENYL)-4-HYDROXY-3-(HYDROXYMETHYL)-6,7-DIMETHOXYNAPHTHALENE-2-CARBOXYLIC ACID LACTONE", "inchikey": "HANMGMAKOOBPNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O5/c1-11-4-6-12(7-5-11)18-13-8-16(24-2)17(25-3)9-14(13)20(22)15-10-26-21(23)19(15)18/h4-9,22H,10H2,1-3H3", "smiles": "COc1cc2c(O)c3COC(=O)c3c(c4ccc(C)cc4)c2cc1OC"}, {"compound_id": 3448169, "pref_name": "1-(1,2-DITHIOLAN-4-YL)-N,N-DIMETHYLMETHANAMINE OXALATE", "inchikey": "YVTTZZDIYSEGNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NS2.C2H2O4/c1-7(2)3-6-4-8-9-5-6;3-1(4)2(5)6/h6H,3-5H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CC1CSSC1.OC(=O)C(=O)O"}, {"compound_id": 3434298, "pref_name": "(E/Z)-13-(2-(4-CHLORO-2-METHYLPHENOXY)ACETOXYIMINO)-16-METHYLOXACYCLOHEXADECAN-2-ONE", "inchikey": "QZYPMGXSGXITLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36ClNO5/c1-19-17-21(26)14-16-23(19)30-18-25(29)32-27-22-11-9-7-5-3-4-6-8-10-12-24(28)31-20(2)13-15-22/h14,16-17,20H,3-13,15,18H2,1-2H3", "smiles": "CC1CC\\C(=N\\OC(=O)COc2ccc(Cl)cc2C)\\CCCCCCCCCCC(=O)O1"}, {"compound_id": 3235930, "pref_name": "TETROXOPRIM", "inchikey": "WSWJIZXMAUYHOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)", "smiles": "COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC"}, {"compound_id": 3248948, "pref_name": "ALSACTIDE", "inchikey": "DIDCGVRALANKIU-OTEFFYEFSA-N", "inchi": "InChI=1S/C99H155N29O21S/c1-59(2)84(97(148)113-56-81(132)115-68(26-10-14-40-101)87(138)119-69(27-11-15-41-102)88(139)118-67(25-9-13-39-100)85(136)109-45-18-17-43-104)127-96(147)79-30-20-47-128(79)98(149)73(28-12-16-42-103)116-82(133)55-112-86(137)76(51-62-53-111-66-24-8-7-23-65(62)66)124-89(140)70(29-19-46-110-99(106)107)120-93(144)75(49-60-21-5-4-6-22-60)123-94(145)77(52-63-54-108-58-114-63)125-90(141)71(35-36-83(134)135)121-91(142)72(38-48-150-3)122-95(146)78(57-129)126-92(143)74(117-80(131)37-44-105)50-61-31-33-64(130)34-32-61/h4-8,21-24,31-34,53-54,58-59,67-79,84,111,129-130H,9-20,25-30,35-52,55-57,100-105H2,1-3H3,(H,108,114)(H,109,136)(H,112,137)(H,113,148)(H,115,132)(H,116,133)(H,117,131)(H,118,139)(H,119,138)(H,120,144)(H,121,142)(H,122,146)(H,123,145)(H,124,140)(H,125,141)(H,126,143)(H,127,147)(H,134,135)(H4,106,107,110)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,84-/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN"}, {"compound_id": 3248131, "pref_name": "4-(PERFLUORO(4-ETHYL-3,4-DIMETHYLHEX-2-EN-2-YL)OXY)BENZENE-1-SULFONYL CHLORIDE", "inchikey": "VOEFEIDNANPLSQ-BQYQJAHWSA-N", "inchi": "InChI=1S/C16H4ClF19O3S/c17-40(37,38)6-3-1-5(2-4-6)39-8(11(21,22)23)7(10(18,19)20)9(14(28,29)30,12(24,25)15(31,32)33)13(26,27)16(34,35)36/h1-4H/b8-7+", "smiles": "C1=CC(=CC=C1[S](Cl)(=O)=O)OC(C(F)(F)F)=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F"}, {"compound_id": 3242228, "pref_name": "4,4'-DIMETHOXYTRITYL CATION", "inchikey": "RIRAVPPUGSNYOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O2/c1-22-19-12-8-17(9-13-19)21(16-6-4-3-5-7-16)18-10-14-20(23-2)15-11-18/h3-15,21H,1-2H3", "smiles": "COc1ccc(cc1)C(c1ccccc1)c1ccc(OC)cc1"}, {"compound_id": 3252946, "pref_name": "METHYL 3-(CHLOROCARBONYL)-5-NITROBENZOATE", "inchikey": "DQTOZIJNMYYCJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO5/c1-16-9(13)6-2-5(8(10)12)3-7(4-6)11(14)15/h2-4H,1H3", "smiles": "COC(=O)c1cc(cc(c1)C(=O)Cl)[N+](=O)[O-]"}, {"compound_id": 3459688, "pref_name": "N-(4-FLUORO-2-(3-NITROPYRIDIN-2-YLTHIO)PHENYL)ACETAMIDE", "inchikey": "MYFWOSZRGFNEKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10FN3O3S/c1-8(18)16-10-5-4-9(14)7-12(10)21-13-11(17(19)20)3-2-6-15-13/h2-7H,1H3,(H,16,18)", "smiles": "CC(=O)Nc1ccc(F)cc1Sc2ncccc2[N+](=O)[O-]"}, {"compound_id": 3255251, "pref_name": "2-ISOPROPYL-1H-INDOLE", "inchikey": "XSRLHGSAMGVDJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N/c1-8(2)11-7-9-5-3-4-6-10(9)12-11/h3-8,12H,1-2H3", "smiles": "CC(C)c1cc2c([nH]1)cccc2"}, {"compound_id": 3257520, "pref_name": "1(OR4)-METHYL-4(OR1)-(1-METHYLETHYL)BICYCLO[2.2.2]OCT-5-EN-2-YL ACETATE", "inchikey": "HBPZRWRMJZYDMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-10(2)14-7-5-13(4,6-8-14)12(9-14)16-11(3)15/h5,7,10,12H,6,8-9H2,1-4H3", "smiles": "CC(C)C12CCC(C)(C=C1)C(C2)OC(C)=O"}, {"compound_id": 3216717, "pref_name": "ANDRASTIN C", "inchikey": "LBBHTACWNVOYKN-SNQWNFAUSA-N", "inchi": "InChI=1S/C27H38O6/c1-14-13-18-24(6)11-10-19(33-16(3)28)23(4,5)17(24)9-12-25(18,7)27(22(31)32)21(30)15(2)20(29)26(14,27)8/h13,17-19,29H,9-12H2,1-8H3,(H,31,32)/t17-,18+,19+,24-,25+,26+,27-/m1/s1", "smiles": "CC1=C[C@H]2[C@@]3(CC[C@@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)O)C)(C)C)OC(=O)C)C"}, {"compound_id": 3241385, "pref_name": "2-PROPANOL, 1,3-BIS(DIMETHYLAMINO)-", "inchikey": "JGVZJRHAZOBPMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2O/c1-8(2)5-7(10)6-9(3)4/h7,10H,5-6H2,1-4H3", "smiles": "CN(C)CC(O)CN(C)C"}, {"compound_id": 3245132, "pref_name": "3,4,6,7-TETRACHLORODIBENZOFURAN", "inchikey": "LMJLCLBSUNZLNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-7-3-1-5-6-2-4-8(14)10(16)12(6)17-11(5)9(7)15/h1-4H", "smiles": "ClC1=CC=C2C3=CC=C(Cl)C(Cl)=C3OC2=C1Cl"}, {"compound_id": 3458858, "pref_name": "6-HYDROXY-2,2-DIMETHYL-2,3-DIHYDROBENZOPYRAN-4-ONE SEMICARBAZONE", "inchikey": "HQXWZRJFKYQYER-NTEUORMPSA-N", "inchi": "InChI=1S/C12H15N3O3/c1-12(2)6-9(14-15-11(13)17)8-5-7(16)3-4-10(8)18-12/h3-5,16H,6H2,1-2H3,(H3,13,15,17)/b14-9+", "smiles": "CC1(C)C\\C(=N/NC(=O)N)\\c2cc(O)ccc2O1"}, {"compound_id": 3250595, "pref_name": "GALEGINE", "inchikey": "UVMLHMAIUVSYOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)", "smiles": "CC(C)=CCN=C(N)N"}, {"compound_id": 3227438, "pref_name": "1,1'-(BROMOMETHYLENE)BIS(4-FLUOROBENZENE)", "inchikey": "HXDAZUSPEXGQSS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9BrF2/c14-13(9-1-5-11(15)6-2-9)10-3-7-12(16)8-4-10/h1-8,13H", "smiles": "FC1=CC=C(C=C1)C(Br)C2=CC=C(F)C=C2"}, {"compound_id": 3226366, "pref_name": "NORHARMAN", "inchikey": "AIFRHYZBTHREPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H", "smiles": "C1=CC=CC3=C1C2=CC=NC=C2[NH]3"}, {"compound_id": 3208832, "pref_name": "4-CYCLOHEX-1-EN-1-YL)-2-METHOXYANILINE", "inchikey": "HWVHXMMUTPERMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO/c1-15-13-9-11(7-8-12(13)14)10-5-3-2-4-6-10/h5,7-9H,2-4,6,14H2,1H3", "smiles": "COc1cc(ccc1N)C2=CCCCC2"}, {"compound_id": 3208612, "pref_name": "[2A,5\u00df(S*)]-2,6,10,10-TETRAMETHYL-1-OXASPIRO[4.5]DECAN-6-YL ACETATE", "inchikey": "LTAWGWRPOGXHBD-BYCMXARLSA-N", "inchi": "InChI=1S/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3/t11-,14+,15-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(O1)C(C)(C)CCC[C@]2(C)OC(C)=O"}, {"compound_id": 3194753, "pref_name": "2-ISOPROPYL-6-METHYL-4-PYRIMIDONE", "inchikey": "AJPIUNPJBFBUKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)", "smiles": "O=C/1/N=C(NC(=C1)C)C(C)C"}, {"compound_id": 2123945, "pref_name": "ETOPOSIDE", "inchikey": "VJJPUSNTGOMMGY-MRVIYFEKSA-N", "inchi": "InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1", "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O"}, {"compound_id": 3451626, "pref_name": "4-CHLOROMETHYL-2-[(4-CHLORO-BENZYLIDEN)-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "KNYMDWKNMXEZRZ-MKMNVTDBSA-N", "inchi": "InChI=1S/C11H9Cl2N3Se/c12-5-10-7-17-11(15-10)16-14-6-8-1-3-9(13)4-2-8/h1-4,6-7H,5H2,(H,15,16)/b14-6+", "smiles": "ClCC1=C[Se]C(=N1)N\\N=C\\c2ccc(Cl)cc2"}, {"compound_id": 3208210, "pref_name": "ETHOPROP", "inchikey": "VJYFKVYYMZPMAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3", "smiles": "CCCSP(=O)(OCC)SCCC"}, {"compound_id": 3435351, "pref_name": "(S)-1-((2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE-2-CARBOXYLIC ACID", "inchikey": "JYFBXWFCJFDMNT-IBGZPJMESA-N", "inchi": "InChI=1S/C24H27NO6/c1-28-20-9-14-8-15(13-25-7-5-6-19(25)24(26)27)17-11-22(30-3)23(31-4)12-18(17)16(14)10-21(20)29-2/h8-12,19H,5-7,13H2,1-4H3,(H,26,27)/t19-/m0/s1", "smiles": "COc1cc2cc(CN3CCC[C@H]3C(=O)O)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3230529, "pref_name": "1-CYCLODODECYLETHAN-1-ONE", "inchikey": "FTPUBZGARRXJIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O/c1-13(15)14-11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-12H2,1H3", "smiles": "CC(=O)C1CCCCCCCCCCC1"}, {"compound_id": 3460910, "pref_name": "4-METHYL-(3'-HYDROXY)CINNAMANILIDE", "inchikey": "JYPMYOZVAOWZEW-JXMROGBWSA-N", "inchi": "InChI=1S/C16H15NO2/c1-12-5-8-14(9-6-12)17-16(19)10-7-13-3-2-4-15(18)11-13/h2-11,18H,1H3,(H,17,19)/b10-7+", "smiles": "Cc1ccc(NC(=O)\\C=C\\c2cccc(O)c2)cc1"}, {"compound_id": 3244461, "pref_name": "URIDINE 5'-(TRIHYDROGEN DIPHOSPHATE), MONO-A-D-GLUCOPYRANOSYL ESTER", "inchikey": "VEQZSYWIHMZZQK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O15P2/c12-4-1-22-5(7(4)13)2-23-27(18,19)26-28(20,21)24-3-6-8(14)9(15)10(16)11(17)25-6/h4-17H,1-3H2,(H,18,19)(H,20,21)", "smiles": "O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC2OC(O)C(O)C(O)C2O"}, {"compound_id": 3196186, "pref_name": "BENZENESULFONAMIDE, 4-METHYL-N-(4-NITROPHENYL)-", "inchikey": "ACOIHAFYVPPSOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O4S/c1-10-2-8-13(9-3-10)20(18,19)14-11-4-6-12(7-5-11)15(16)17/h2-9,14H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3457014, "pref_name": "O,O'-DIMETHYL ALPHA-(4-CYANOPHENOXYACETOXY)-ALPHA-(FURAN-2-YL)-METHYLPHOSPHONATE", "inchikey": "GFWZBFUEJNVWIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16NO7P/c1-20-25(19,21-2)16(14-4-3-9-22-14)24-15(18)11-23-13-7-5-12(10-17)6-8-13/h3-9,16H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(cc1)C#N)c2occc2"}, {"compound_id": 3455016, "pref_name": "8-(2,4-DIETHYL-6-METHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "SYEDQESMBSDQEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O3/c1-4-13-10-12(3)15(14(5-2)11-13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,16H,4-9H2,1-3H3", "smiles": "CCc1cc(C)c(C2C(=O)N3CCOCCN3C2=O)c(CC)c1"}, {"compound_id": 3198884, "pref_name": "(ACETATO-O)METHYLMERCURY", "inchikey": "STSGKERZHAYXMQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H4O2.CH3.Hg/c1-2(3)4;;/h1H3,(H,3,4);1H3;/q;;+1/p-1", "smiles": "C[Hg]OC(C)=O"}, {"compound_id": 3448353, "pref_name": "8-MESITYL-3-METHYLTETRAHYDROPYRAZOLO[1,2-A][1,2,5]TRIAZEPINE-7,9(1H,8H)-DIONE", "inchikey": "SDDKVNHSKZIYIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O2/c1-11-9-12(2)14(13(3)10-11)15-16(21)19-7-5-18(4)6-8-20(19)17(15)22/h9-10,15H,5-8H2,1-4H3", "smiles": "CN1CCN2N(CC1)C(=O)C(C2=O)c3c(C)cc(C)cc3C"}, {"compound_id": 3232630, "pref_name": "1-BENZYL-4-PHENYLPIPERIDINE-4-CARBOXYLIC ACID", "inchikey": "RYTBNRKHWAWLPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO2/c21-18(22)19(17-9-5-2-6-10-17)11-13-20(14-12-19)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,21,22)", "smiles": "OC(=O)C1(CCN(Cc2ccccc2)CC1)c1ccccc1"}, {"compound_id": 3252409, "pref_name": "DIBENZO[A,L]PENTACENE", "inchikey": "XSTMLGGLUNLJRY-UHFFFAOYSA-N", "inchi": "InChI=1/C30H18/c1-3-7-27-19(5-1)9-11-21-13-23-16-26-18-30-22(12-10-20-6-2-4-8-28(20)30)14-24(26)15-25(23)17-29(21)27/h1-18H", "smiles": "C=1C=CC2=C(C1)C=CC=3C=C4C=C5C=C6C(C=CC=7C=CC=CC76)=CC5=CC4=CC32"}, {"compound_id": 3451783, "pref_name": "1-(5,7-DICHLORO-1,3-BENZOXAZOL-2-YL)-3-(4-METHOXYPHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE", "inchikey": "CKEUTKAJQYCNCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11Cl2N3O3/c1-25-13-4-2-10(3-5-13)16-11(9-24)8-23(22-16)18-21-15-7-12(19)6-14(20)17(15)26-18/h2-9H,1H3", "smiles": "COc1ccc(cc1)c2nn(cc2C=O)c3oc4c(Cl)cc(Cl)cc4n3"}, {"compound_id": 3437201, "pref_name": "2-{4-[2-(1H-INDOL-3-YL)ETHYL]-3-(4-CHLOROBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}-N'-(2-PHENYLETHYLIDEN)ACETOHYDRAZIDE", "inchikey": "ORLAGRSJCBVVHP-KPGMTVGESA-N", "inchi": "InChI=1S/C29H27ClN6O2/c30-24-12-10-22(11-13-24)18-27-34-36(20-28(37)33-32-16-14-21-6-2-1-3-7-21)29(38)35(27)17-15-23-19-31-26-9-5-4-8-25(23)26/h1-13,16,19,31H,14-15,17-18,20H2,(H,33,37)/b32-16+", "smiles": "Clc1ccc(CC2=NN(CC(=O)N\\N=C\\Cc3ccccc3)C(=O)N2CCc4c[nH]c5ccccc45)cc1"}, {"compound_id": 3229255, "pref_name": "4-AMINO-2,6-XYLENOL HYDROCHLORIDE", "inchikey": "OMVFXCQLSCPJNR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,9H2,1-2H3", "smiles": "OC=1C(=CC(N)=CC1C)C"}, {"compound_id": 3211140, "pref_name": "1-PENTANOL", "inchikey": "AMQJEAYHLZJPGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3", "smiles": "CCCCCO"}, {"compound_id": 3251709, "pref_name": "PARAQUAT", "inchikey": "INFDPOAKFNIJBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2", "smiles": "C[n+]1ccc(cc1)c2cc[n+](cc2)C"}, {"compound_id": 3228960, "pref_name": "PAROXETINE ACETATE", "inchikey": "RQBJOWKBGCDPOS-RVXRQPKJSA-N", "inchi": "InChI=1S/C19H20FNO3.C2H4O2/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;1-2(3)4/h1-6,9,14,17,21H,7-8,10-12H2;1H3,(H,3,4)/t14-,17-;/m0./s1", "smiles": "CC(O)=O.FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1"}, {"compound_id": 3446700, "pref_name": "5-(2-CHLOROBENZYLIDENE)-3-(4-(4-CHLOROPHENYL)THIAZOL-2-YL)-2-IMINOTHIAZOLIDIN-4-ONE", "inchikey": "QUKQDMXBVRCGBO-WXUZMHMZSA-N", "inchi": "InChI=1S/C19H11Cl2N3OS2/c20-13-7-5-11(6-8-13)15-10-26-19(23-15)24-17(25)16(27-18(24)22)9-12-3-1-2-4-14(12)21/h1-10,22H/b16-9-,22-18?", "smiles": "Clc1ccc(cc1)c2csc(n2)N3C(=N)S\\C(=C/c4ccccc4Cl)\\C3=O"}, {"compound_id": 3260418, "pref_name": "1-PHENYL-2-(PYRROLIDIN-1-YL)BUTAN-1-ONE", "inchikey": "GSESDIFGJCCBHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3", "smiles": "CCC(C(=O)C1=CC=CC=C1)N2CCCC2"}, {"compound_id": 3259557, "pref_name": "2-ETHYL-2-[(4-HYDROXYBUTOXY)METHYL]PROPANE-1,3-DIOL", "inchikey": "KJRAJWLELDMHJL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O4/c1-2-10(7-12,8-13)9-14-6-4-3-5-11/h11-13H,2-9H2,1H3", "smiles": "OCCCCOCC(CO)(CO)CC"}, {"compound_id": 3434977, "pref_name": "2-[(2,4-DICHLOROPHENOXY)ACETOXY](PHENYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "NETWOUWLYABRLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21Cl2O6P/c1-20(2)12-26-29(24,27-13-20)19(14-6-4-3-5-7-14)28-18(23)11-25-17-9-8-15(21)10-16(17)22/h3-10,19H,11-13H2,1-2H3", "smiles": "CC1(C)COP(=O)(OC1)C(OC(=O)COc2ccc(Cl)cc2Cl)c3ccccc3"}, {"compound_id": 3243852, "pref_name": "TRIS[2-[[2,4,8,10-TETRA-TERT-BUTYLDIBENZO[D,F][1,3,2]DIOXAPHOSPHEPIN-6-YL]OXY]ETHYL]AMINE", "inchikey": "YAGPRJYCDKGWJR-UHFFFAOYSA-N", "inchi": "InChI=1/C90H132NO9P3/c1-79(2,3)55-43-61-62-44-56(80(4,5)6)50-68(86(22,23)24)74(62)96-101(95-73(61)67(49-55)85(19,20)21)92-40-37-91(38-41-93-102-97-75-63(45-57(81(7,8)9)51-69(75)87(25,26)27)64-46-58(82(10,11)12)52-70(76(64)98-102)88(28,29)30)39-42-94-103-99-77-65(47-59(83(13,14)15)53-71(77)89(31,32)33)66-48-60(84(16,17)18)54-72(78(66)100-103)90(34,35)36/h43-54H,37-42H2,1-36H3", "smiles": "O1C2=C(C=C(C=C2C(C)(C)C)C(C)(C)C)C=3C=C(C=C(C3OP1OCCN(CCOP4OC5=C(C=C(C=C5C(C)(C)C)C(C)(C)C)C=6C=C(C=C(C6O4)C(C)(C)C)C(C)(C)C)CCOP7OC8=C(C=C(C=C8C(C)(C)C)C(C)(C)C)C=9C=C(C=C(C9O7)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3214774, "pref_name": "(25S)-5\u00df-SPIROSTAN-3\u00df-OL", "inchikey": "GMBQZIIUCVWOCD-WWASVFFGSA-N", "inchi": "InChI=1/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3", "smiles": "C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C"}, {"compound_id": 3455589, "pref_name": "2-CHLORO-N-(1-(FURAN-2-YL)-2-METHYLPROP-1-ENYL)-N-(2-METHOXYETHYL)ACETAMIDE", "inchikey": "RDXIGNAWCUMFKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO3/c1-10(2)13(11-5-4-7-18-11)15(6-8-17-3)12(16)9-14/h4-5,7H,6,8-9H2,1-3H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1occc1"}, {"compound_id": 3218887, "pref_name": "CAROXAZONE", "inchikey": "KYCBWEZLKCTALM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)", "smiles": "NC(=O)CN1Cc2c(OC1=O)cccc2"}, {"compound_id": 3198866, "pref_name": "5-ETHOXY-3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDENE", "inchikey": "MFSOXQKQXQKWST-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-2-13-12-7-8-6-11(12)10-5-3-4-9(8)10/h3,5,8-12H,2,4,6-7H2,1H3", "smiles": "O(CC)C1CC2CC1C3C=CCC32"}, {"compound_id": 3230779, "pref_name": "2-HYDROXYPALMITIC ACID", "inchikey": "JGHSBPIZNUXPLA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)", "smiles": "O=C(O)C(O)CCCCCCCCCCCCCC"}, {"compound_id": 3227763, "pref_name": "1,1-DIETHOXYPROPANE", "inchikey": "MBNMGGKBGCIEGF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O2/c1-4-7(8-5-2)9-6-3/h7H,4-6H2,1-3H3", "smiles": "O(CC)C(OCC)CC"}, {"compound_id": 3201501, "pref_name": "(6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-YL)METHYL ACETATE", "inchikey": "UWHRPSXEBAXLDR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h9-11H,4-7H2,1-3H3", "smiles": "O=C(OCC1CCC2CC1C2(C)C)C"}, {"compound_id": 3448587, "pref_name": "2-OXO-6-PHENETHYL-2H-PYRAN-4-YL 3-(3-CHLOROPHENYL)ACRYLATE", "inchikey": "QGTONQHGVMBWFD-ZRDIBKRKSA-N", "inchi": "InChI=1S/C22H17ClO4/c23-18-8-4-7-17(13-18)10-12-21(24)27-20-14-19(26-22(25)15-20)11-9-16-5-2-1-3-6-16/h1-8,10,12-15H,9,11H2/b12-10+", "smiles": "Clc1cccc(\\C=C\\C(=O)OC2=CC(=O)OC(=C2)CCc3ccccc3)c1"}, {"compound_id": 3446767, "pref_name": "N-(3,4-DIMETHOXYPHENYL)TRIDECANAMIDE", "inchikey": "HNGCRIQQVSFLMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35NO3/c1-4-5-6-7-8-9-10-11-12-13-14-21(23)22-18-15-16-19(24-2)20(17-18)25-3/h15-17H,4-14H2,1-3H3,(H,22,23)", "smiles": "CCCCCCCCCCCCC(=O)Nc1ccc(OC)c(OC)c1"}, {"compound_id": 3210077, "pref_name": "(DIETHYLAMINO)ACETONE", "inchikey": "GDXMMBDEMOUTNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO/c1-4-8(5-2)6-7(3)9/h4-6H2,1-3H3", "smiles": "CCN(CC)CC(=O)C"}, {"compound_id": 3209701, "pref_name": "1,3,3-TRIMETHYL-7-OXABICYCLO-[4.1.0]HEPTANE-2,5-DIONE", "inchikey": "VOFRQXZPJRQJIW-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H12O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6H,4H2,1-3H3/t6-,9-/m0/s1", "smiles": "CC12OC1C(=O)CC(C)(C)C2=O"}, {"compound_id": 3443677, "pref_name": "N-(2-(DIETHYLAMINO)ETHYL)-3-(1H-INDOL-3-YL)PROPANAMIDE", "inchikey": "ZLIVFCQORSXFCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O/c1-3-20(4-2)12-11-18-17(21)10-9-14-13-19-16-8-6-5-7-15(14)16/h5-8,13,19H,3-4,9-12H2,1-2H3,(H,18,21)", "smiles": "CCN(CC)CCNC(=O)CCc1c[nH]c2ccccc12"}, {"compound_id": 3220246, "pref_name": "N'-(3-HYDROXYPHENYL)-N,N-DIMETHYLFORMAMIDINE", "inchikey": "RKXRPBBZGFLVTF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2O/c1-11(2)7-10-8-4-3-5-9(12)6-8/h3-7,12H,1-2H3", "smiles": "Oc1cccc(N=CN(C)C)c1"}, {"compound_id": 3428562, "pref_name": "4-CHLORO-2',4',6'-TRIHYDROXYCHALCONE", "inchikey": "GYEHEAGZYKXABM-ZZXKWVIFSA-N", "inchi": "InChI=1S/C15H11ClO4/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,17,19-20H/b6-3+", "smiles": "Oc1cc(O)c(C(=O)\\C=C\\c2ccc(Cl)cc2)c(O)c1"}, {"compound_id": 3457550, "pref_name": "N1,N4-DIBENZYL-N1,N4-BIS(4-METHOXYPHENYL)FUMARAMIDE", "inchikey": "XWUXKSLUDPRQOL-QURGRASLSA-N", "inchi": "InChI=1S/C32H30N2O4/c1-37-29-17-13-27(14-18-29)33(23-25-9-5-3-6-10-25)31(35)21-22-32(36)34(24-26-11-7-4-8-12-26)28-15-19-30(38-2)20-16-28/h3-22H,23-24H2,1-2H3/b22-21+", "smiles": "COc1ccc(cc1)N(Cc2ccccc2)C(=O)\\C=C\\C(=O)N(Cc3ccccc3)c4ccc(OC)cc4"}, {"compound_id": 3212116, "pref_name": "6-BENZOTHIAZOLESULFONIC ACID, 2-[[4-[[(2-CHLOROPHENYL)METHYL]ETHYLAMINO]-2-METHYLPHENYL]AZO]-", "inchikey": "RAEKJFJPNAEJQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClN4O3S2/c1-3-28(14-16-6-4-5-7-19(16)24)17-8-10-20(15(2)12-17)26-27-23-25-21-11-9-18(33(29,30)31)13-22(21)32-23/h4-13H,3,14H2,1-2H3,(H,29,30,31)/b27-26+", "smiles": "CCN(Cc1c(Cl)cccc1)c1ccc(N=Nc2nc3c(s2)cc(cc3)S(=O)(=O)O)c(C)c1"}, {"compound_id": 3214483, "pref_name": "6-HYDROXY-5-[(2-METHYL-4-SULPHOPHENYL)AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "RNOYGEAADAPOKB-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N2O7S2/c1-10-8-12(27(21,22)23)4-6-15(10)18-19-17-14-5-3-13(28(24,25)26)9-11(14)2-7-16(17)20/h2-9,20H,1H3,(H,21,22,23)(H,24,25,26)", "smiles": "O=S(=O)(O)C1=CC=C2C(C=CC(O)=C2N=NC3=CC=C(C=C3C)S(=O)(=O)O)=C1"}, {"compound_id": 3195417, "pref_name": "3-(TRIFLUOROMETHYL)PHENYLACETONITRILE", "inchikey": "JOIYKSLWXLFGGR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2", "smiles": "N#CCC1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 3232071, "pref_name": "SODIUM 3-[(4-HYDROXY-2-BUTYNYL)OXY]PROPANESULPHONATE", "inchikey": "IGRGEBBXERSCPC-UHFFFAOYSA-M", "inchi": "InChI=1/C7H12O5S.Na/c8-4-1-2-5-12-6-3-7-13(9,10)11;/h8H,3-7H2,(H,9,10,11);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCOCC#CCO"}, {"compound_id": 3229943, "pref_name": "(2R-TRANS)-2-METHYL-5-(1-METHYLVINYL)CYCLOHEXAN-1-ONE", "inchikey": "AZOCECCLWFDTAP-RKDXNWHRSA-N", "inchi": "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3", "smiles": "C[C@@H]1CC[C@H](CC1=O)C(=C)C"}, {"compound_id": 3214417, "pref_name": "INCADRONIC ACID", "inchikey": "LWRDQHOZTAOILO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)", "smiles": "O=P(O)(O)C(NC1CCCCCC1)P(=O)(O)O"}, {"compound_id": 3244863, "pref_name": "4-FLUORO-2-NITROANILINE", "inchikey": "PUGDHSSOXPHLPT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5FN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2", "smiles": "O=[N+]([O-])C1=CC(F)=CC=C1N"}, {"compound_id": 3429072, "pref_name": "1-[2,2-BIS(4-CHLOROPHENYL)VINYL]-4-(METHYLSULFONYL)BENZENE ", "inchikey": "QZMXDJPBJZDNMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16Cl2O2S/c1-26(24,25)20-12-2-15(3-13-20)14-21(16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h2-14H,1H3", "smiles": "CS(=O)(=O)c1ccc(C=C(c2ccc(Cl)cc2)c3ccc(Cl)cc3)cc1"}, {"compound_id": 3237620, "pref_name": "ALOZAFONE", "inchikey": "JHGHHEGZWJNCAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClFN3O2/c1-14(10-11-24)25(2)13-20(27)26(3)19-9-8-15(22)12-17(19)21(28)16-6-4-5-7-18(16)23/h4-9,12,14H,10,13H2,1-3H3", "smiles": "CC(CC#N)N(C)CC(=O)N(C)c1ccc(Cl)cc1C(=O)c2ccccc2F"}, {"compound_id": 3216711, "pref_name": "PHOSPHOROTHIOIC ACID, O,O-DIETHYL O-PHENYL ESTER", "inchikey": "XXWNKVBJDWSYBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O3PS/c1-3-11-14(15,12-4-2)13-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3", "smiles": "CCOP(=S)(OCC)Oc1ccccc1"}, {"compound_id": 3220221, "pref_name": "3-((PERFLUOROOCTYLSULPHONYL)AMINO)-N,N,N-TRIMETHYLPROPANAMINIUM IODIDE", "inchikey": "YONNGZYSTYQPFN-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H16F17N2O2S.HI.H3N/c1-33(2,3)6-4-5-32-36(34,35)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29;;/h32H,4-6H2,1-3H3;1H;1H3/q+1;;/p-1", "smiles": "[I-].[H]N([H])[H].[H]N(CCC[N+](C)(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2126538, "pref_name": "EDIVOXETINE", "inchikey": "CPBHSHYQQLFAPW-ZWKOTPCHSA-N", "inchi": "InChI=1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3/t17-,18+/m0/s1", "smiles": "COc1ccc(F)cc1C[C@@](O)(C1CCOCC1)[C@@H]1CNCCO1"}, {"compound_id": 3235889, "pref_name": "PIRAXELATE", "inchikey": "HDCLAZJBXICSPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO3/c1-11-7-12(9-15(2,3)8-11)19-14(18)10-16-6-4-5-13(16)17/h11-12H,4-10H2,1-3H3", "smiles": "CC1CC(CC(C)(C)C1)OC(=O)CN2CCCC2=O"}, {"compound_id": 3207896, "pref_name": "ETHYL 3-HEXYLOXIRANE-2-CARBOXYLATE", "inchikey": "QJEOLQOGDDAAIR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O3/c1-3-5-6-7-8-9-10(14-9)11(12)13-4-2/h9-10H,3-8H2,1-2H3", "smiles": "O=C(OCC)C1OC1CCCCCC"}, {"compound_id": 3222955, "pref_name": "2-OCTENOYL-CARNITINE", "inchikey": "LOSHAHDSFZXVCT-MDZDMXLPSA-N", "smiles": "CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C"}, {"compound_id": 2324252, "pref_name": "HYDROCORTISONE SODIUM SUCCINATE", "inchikey": "HHZQLQREDATOBM-CODXZCKSSA-M", "inchi": "InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-].[Na+]"}, {"compound_id": 3199276, "pref_name": "1-(1-ETHOXYETHOXY)-3-METHYLBUTANE", "inchikey": "RGNYZOOSNYMRQE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O2/c1-5-10-9(4)11-7-6-8(2)3/h8-9H,5-7H2,1-4H3", "smiles": "O(CC)C(OCCC(C)C)C"}, {"compound_id": 3460627, "pref_name": "2-(5-BROMO-2,3-DIOXOINDOLIN-1-YL)ETHYL 4-(3,4-DICHLOROPHENYL)PIPERAZINE-1-CARBODITHIOATE", "inchikey": "JXTMXOPSOWZCNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18BrCl2N3O2S2/c22-13-1-4-18-15(11-13)19(28)20(29)27(18)9-10-31-21(30)26-7-5-25(6-8-26)14-2-3-16(23)17(24)12-14/h1-4,11-12H,5-10H2", "smiles": "Clc1ccc(cc1Cl)N2CCN(CC2)C(=S)SCCN3C(=O)C(=O)c4cc(Br)ccc34"}, {"compound_id": 3458794, "pref_name": "2-(5-CHLORO-2-FLUOROBENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-1,3,4-OXADIAZOLE", "inchikey": "COEGCDIYXNTOGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClFN3O3S2/c1-8(2)12-6-24-14(18-12)13-19-20-15(23-13)25(21,22)7-9-5-10(16)3-4-11(9)17/h3-6,8H,7H2,1-2H3", "smiles": "CC(C)c1csc(n1)c2oc(nn2)S(=O)(=O)Cc3cc(Cl)ccc3F"}, {"compound_id": 3193388, "pref_name": "3-ETHYL-2-[3-(3-ETHYL-5-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)-2-METHYLPROP-1-ENYL]-5-METHYLBENZOTHIAZOLIUM IODIDE", "inchikey": "PMTWUKYACWLILD-UHFFFAOYSA-M", "inchi": "InChI=1/C24H27N2S2.HI/c1-6-25-19-12-16(3)8-10-21(19)27-23(25)14-18(5)15-24-26(7-2)20-13-17(4)9-11-22(20)28-24;/h8-15H,6-7H2,1-5H3;1H/q+1;/p-1", "smiles": "[I-].S1C2=CC=C(C=C2N(C1=CC(=CC=3SC=4C=CC(=CC4[N+]3CC)C)C)CC)C"}, {"compound_id": 3225700, "pref_name": "4-METHYLTHIOPHEN-3-AMINE HYDROCHLORIDE", "inchikey": "QQRODCVDMUHZCX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7NS.ClH/c1-4-2-7-3-5(4)6;/h2-3H,6H2,1H3;1H", "smiles": "Cl.S1C=C(N)C(=C1)C"}, {"compound_id": 3226186, "pref_name": "PHOSPHONIC ACID, (CHLOROMETHYL)-, DIETHYL ESTER", "inchikey": "MZBIWKMCTWJLPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12ClO3P/c1-3-8-10(7,5-6)9-4-2/h3-5H2,1-2H3", "smiles": "CCOP(=O)(CCl)OCC"}, {"compound_id": 3260642, "pref_name": "3-(CYCLOHEXYLMETHYL)-8-(HYDROXYMETHYL)-1,7-DIMETHYLPURINE-2,6-DIONE", "inchikey": "PCPMKBBRSWHCAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4O3/c1-17-11(9-20)16-13-12(17)14(21)18(2)15(22)19(13)8-10-6-4-3-5-7-10/h10,20H,3-9H2,1-2H3", "smiles": "Cn1c(CO)nc2c1c(=O)n(C)c(=O)n2CC1CCCCC1"}, {"compound_id": 3432543, "pref_name": "N5-BENZYL-3-((4-CHLOROPHENYLTHIO)METHYL)-N4-(2-METHOXYETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "LKUKJOXFQHGYBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN3O4S/c1-29-12-11-24-21(27)19-18(14-31-17-9-7-16(23)8-10-17)26-30-20(19)22(28)25-13-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,24,27)(H,25,28)", "smiles": "COCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3242093, "pref_name": "2,2-BIS(((1-OXOHEPTYL)OXY)METHYL)BUTYL NONAN-1-OATE", "inchikey": "FMDLYWIFUCEQJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H54O6/c1-5-9-12-15-16-19-22-28(32)35-25-29(8-4,23-33-26(30)20-17-13-10-6-2)24-34-27(31)21-18-14-11-7-3/h5-25H2,1-4H3", "smiles": "CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC"}, {"compound_id": 3244611, "pref_name": "1,4-BENZENEDISULFONIC ACID, 2-[[4-[[2-[[4-[[3-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULFO-1-ANTHRACENYL)AMINO]-2,4,6-TRIMETHYL-5-SULFOPHENYL]AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]ETHYL]AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-", "inchikey": "BUXJVBRIWXHBFM-UHFFFAOYSA-N", "inchi": "InChI=1/C37H32Cl2N12O14S4/c1-14-27(43-21-13-23(68(60,61)62)26(40)25-24(21)29(52)18-6-4-5-7-19(18)30(25)53)15(2)31(69(63,64)65)16(3)28(14)45-37-49-33(39)47-35(51-37)42-11-10-41-34-46-32(38)48-36(50-34)44-20-12-17(66(54,55)56)8-9-22(20)67(57,58)59/h4-9,12-13,43H,10-11,40H2,1-3H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,41,44,46,48,50)(H2,42,45,47,49,51)", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=C(C(NC5=NC(Cl)=NC(=N5)NCCNC=6N=C(Cl)N=C(N6)NC7=CC(=CC=C7S(=O)(=O)O)S(=O)(=O)O)=C(C(=C4C)S(=O)(=O)O)C)C)=C13)S(=O)(=O)O"}, {"compound_id": 3214303, "pref_name": "C.I. ACID ORANGE 7 PARENT", "inchikey": "RDUJRVXKAIVTDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)", "smiles": "OC1=CC=C2C=CC=CC2=C1N=NC1=CC=C(C=C1)S(O)(=O)=O"}, {"compound_id": 3254396, "pref_name": "CALCIUM PEROXIDE", "inchikey": "LHJQIRIGXXHNLA-UHFFFAOYSA-N", "inchi": "InChI=1S/Ca.O2/c;1-2/q+2;-2", "smiles": "O1O[Ca]1"}, {"compound_id": 3217992, "pref_name": "ETHYL DIHYDROXYPRO- PYL PABA", "inchikey": "CBZHHQOZZQEZNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO4/c1-4-20-15(19)13-5-7-14(8-6-13)16(9-11(2)17)10-12(3)18/h5-8,11-12,17-18H,4,9-10H2,1-3H3", "smiles": "CCOC(=O)c1ccc(cc1)N(CC(C)O)CC(C)O"}, {"compound_id": 3430034, "pref_name": "INDIRUBIN 1", "inchikey": "DMFMPEWLXMKYKK-TXNUIROASA-N", "inchi": "InChI=1S/C18H11Cl2N3O3/c1-8(24)26-23-16-9-4-2-3-5-13(9)21-17(16)15-10-6-11(19)12(20)7-14(10)22-18(15)25/h2-7,21H,1H3,(H,22,25)/b17-15-,23-16+", "smiles": "CC(=O)O\\N=C/1\\C(=C/2\\C(=O)Nc3cc(Cl)c(Cl)cc23)\\Nc4ccccc14"}, {"compound_id": 2319196, "pref_name": "C-188-9", "inchikey": "QDCJDYWGYVPBDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21NO5S/c1-33-18-11-13-19(14-12-18)34(31,32)28-24-16-23(27(30)22-9-5-4-8-21(22)24)26-20-7-3-2-6-17(20)10-15-25(26)29/h2-16,28-30H,1H3", "smiles": "COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1"}, {"compound_id": 3430086, "pref_name": "2-(3,3-DIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL)ETHYL ACETATE", "inchikey": "PTSRRNQCSHSVHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-9(14)15-7-6-12-10-4-5-11(8-10)13(12,2)3/h10-12H,4-8H2,1-3H3", "smiles": "CC(=O)OCCC1C2CCC(C2)C1(C)C"}, {"compound_id": 3244274, "pref_name": "BIS(4,4,5,5,6,6,7,7,8,8,9,9,9-TRIDECAFLUORONONYL) DIAZENE-1,2-DICARBOXYLATE", "inchikey": "DYPPJKHPJMGHKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12F26N2O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-1-5-51-7(49)47-48-8(50)52-6-2-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-6H2/b48-47+", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOC(=O)N=NC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3230863, "pref_name": "1,3,6,8-TETRAAZATRICYCLO[6.2.1.13,6]DODECANE, STEREOISOMER", "inchikey": "ZBFHXDNNFOOFLY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16N4/c1-2-10-5-9(1)7-11-3-4-12(6-11)8-10/h1-8H2", "smiles": "N12CN(CN3CN(C1)CC3)CC2"}, {"compound_id": 3446816, "pref_name": "DIETHYLENE GLYCOL DIPENTANOATE", "inchikey": "QECVHDCJMZQDRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O5/c1-3-5-7-13(15)18-11-9-17-10-12-19-14(16)8-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCC(=O)OCCOCCOC(=O)CCCC"}, {"compound_id": 3210118, "pref_name": "RIDDELLIINE", "inchikey": "SVCNNZDUGWLODJ-RAYFHMIRSA-N", "inchi": "InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1", "smiles": "CC=C1CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23"}, {"compound_id": 3256315, "pref_name": "ETHYLENE BIS(TRIBROMOACETATE)", "inchikey": "AZEYOLLKUUMOHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br6O4/c7-5(8,9)3(13)15-1-2-16-4(14)6(10,11)12/h1-2H2", "smiles": "BrC(Br)(Br)C(=O)OCCOC(=O)C(Br)(Br)Br"}, {"compound_id": 2319333, "pref_name": "BALIPODECT", "inchikey": "KVHRYLNQDWXAGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3", "smiles": "COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O"}, {"compound_id": 3452383, "pref_name": "2-[1-{3-(4-CHLOROPHENYL)-5-(4-(METHYLTHIO)PHENYL)-4,5-DIHYDRO-1H-PYRAZOLYL}]-4-(4-NITRO-PHENYL-[1,3]-)THIAZOLE", "inchikey": "JNKMLTCHOMKUDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19ClN4O2S2/c1-33-21-12-6-18(7-13-21)24-14-22(16-2-8-19(26)9-3-16)28-29(24)25-27-23(15-34-25)17-4-10-20(11-5-17)30(31)32/h2-13,15,24H,14H2,1H3", "smiles": "CSc1ccc(cc1)C2CC(=NN2c3nc(cs3)c4ccc(cc4)[N+](=O)[O-])c5ccc(Cl)cc5"}, {"compound_id": 3248511, "pref_name": "16-A-BROMO-20-OXOPREGN-5-EN-3-\u00df-YL ACETATE", "inchikey": "USMVITRIRORNNZ-LXGBQXIBSA-N", "inchi": "InChI=1/C23H33BrO3/c1-13(25)21-20(24)12-19-17-6-5-15-11-16(27-14(2)26)7-9-22(15,3)18(17)8-10-23(19,21)4/h5,16-21H,6-12H2,1-4H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(C(=O)C)C(Br)CC34)C2(C)CC1)C"}, {"compound_id": 3192977, "pref_name": "VERRUCARIN J", "inchikey": "GXCGYHWSYNQVHU-KVLYUSEFSA-N", "inchi": "InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5-,18-13+/t19-,20-,21-,25-,26-,27?/m1/s1", "smiles": "CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCOC(=O)/C=C/C=CC(=O)O[C@H]4[C@]3(C5(CO5)[C@@H](C4)O2)C)C"}, {"compound_id": 3456340, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(ISOXAZOL-5-YL)METHANONE O-METHYL OXIME", "inchikey": "IYPXYBLSVCIOFX-LSDHQDQOSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-14-8-9-15(2)19(12-14)24-13-16-6-4-5-7-17(16)20(22-23-3)18-10-11-21-25-18/h4-12H,13H2,1-3H3/b22-20+", "smiles": "CO\\N=C(\\c1oncc1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3198242, "pref_name": "4'-ETHOXY ACETOPHENONE", "inchikey": "YJFNFQHMQJCPRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-7H,3H2,1-2H3", "smiles": "CCOc1ccc(cc1)C(=O)C"}, {"compound_id": 3217384, "pref_name": "3-METHYL-4-NITRO-1-P-NITROPHENYL-5-PYRAZOLONE", "inchikey": "OVFUUSPKWADLNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8N4O5/c1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5,9H,1H3", "smiles": "O=C1N(N=C(C)C1N(=O)=O)C2=CC=C(C=C2)N(=O)=O"}, {"compound_id": 2125776, "pref_name": "AMLODIPINE", "inchikey": "HTIQEAQVCYTUBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3", "smiles": "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl"}, {"compound_id": 2321640, "pref_name": "SALCAPROZIC ACID", "inchikey": "NJEKDCUDSORUJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO4/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19)", "smiles": "O=C(O)CCCCCCCNC(=O)c1ccccc1O"}, {"compound_id": 3203974, "pref_name": "N-DESALKYL-PENTAZOZIN", "inchikey": "DXESFJJJWBHLJX-CUOATXAZSA-N", "inchi": "InChI=1S/C14H19NO/c1-9-13-7-10-3-4-11(16)8-12(10)14(9,2)5-6-15-13/h3-4,8-9,13,15-16H,5-7H2,1-2H3/t9-,13+,14?/m0/s1", "smiles": "C[C@H]1[C@H]2Cc3ccc(cc3C1(CCN2)C)O"}, {"compound_id": 3216074, "pref_name": "9,10-ANTHRACENEDIONE, 1-(METHYLAMINO)-4-[(4-METHYLPHENYL)AMINO]-", "inchikey": "ITYXXSSJBOAGAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O2/c1-13-7-9-14(10-8-13)24-18-12-11-17(23-2)19-20(18)22(26)16-6-4-3-5-15(16)21(19)25/h3-12,23-24H,1-2H3", "smiles": "CNc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2ccc(C)cc2)cc1"}, {"compound_id": 3211032, "pref_name": "TAPROSTENE", "inchikey": "ZLJOKYGJNOQXDP-OZUBPDBUSA-N", "inchi": "InChI=1S/C24H30O5/c25-21(16-6-2-1-3-7-16)10-9-19-20-13-18(29-23(20)14-22(19)26)12-15-5-4-8-17(11-15)24(27)28/h4-5,8-12,16,19-23,25-26H,1-3,6-7,13-14H2,(H,27,28)/b10-9+,18-12-/t19-,20-,21-,22-,23+/m1/s1", "smiles": "O[C@@H]1C[C@@H]2OC(/C[C@@H]2[C@H]1C=C[C@@H](O)C3CCCCC3)=Cc4cccc(c4)C(O)=O"}, {"compound_id": 3216769, "pref_name": "4-BROMO-2-FLUOROANILINE", "inchikey": "GZRMNMGWNKSANY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5BrFN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2", "smiles": "FC1=CC(Br)=CC=C1N"}, {"compound_id": 3199298, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 17 EO", "inchikey": "RPDYTBSJQNNYPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H104O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-53-20-22-55-24-26-57-28-30-59-32-34-61-36-38-63-40-42-65-44-46-67-48-50-69-51-49-68-47-45-66-43-41-64-39-37-62-35-33-60-31-29-58-27-25-56-23-21-54-19-17-52/h52H,2-51H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3252056, "pref_name": "5-HYDROXY-ACECLOFENAC", "inchikey": "IUSFDHLZHGPYRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl2NO5/c17-11-2-1-3-12(18)16(11)19-13-5-4-10(20)6-9(13)7-15(23)24-8-14(21)22/h1-6,19-20H,7-8H2,(H,21,22)", "smiles": "c1cc(c(c(c1)Cl)Nc1ccc(cc1CC(=O)OCC(=O)O)O)Cl"}, {"compound_id": 3254435, "pref_name": "1-(ALLYL)PYRROLIDINE-2-METHYLAMINE", "inchikey": "HTGKTSVPJJNEMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16N2/c1-2-5-10-6-3-4-8(10)7-9/h2,8H,1,3-7,9H2", "smiles": "C=CCN1CCCC1CN"}, {"compound_id": 3441750, "pref_name": "2,5-DICHLOROPHENYLAMINOMETHYLENEBISPHOSPHONIC ACID", "inchikey": "VLVPKMQLPUGWRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9Cl2NO6P2/c8-4-1-2-5(9)6(3-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)", "smiles": "OP(=O)(O)C(Nc1cc(Cl)ccc1Cl)P(=O)(O)O"}, {"compound_id": 2128735, "pref_name": "ZOLPIDEM", "inchikey": "ZAFYATHCZYHLPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3", "smiles": "Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1"}, {"compound_id": 2127302, "pref_name": "MAX-40279", "inchikey": "AVIOBQFPAGEICQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN6OS/c1-13-20(17-4-3-14(23)9-18(17)30-2)21-19(31-13)11-25-22(28-21)27-15-10-26-29(12-15)16-5-7-24-8-6-16/h3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28)", "smiles": "COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12"}, {"compound_id": 3218631, "pref_name": "BENZOIC ACID, 2-BENZOYLHYDRAZIDE", "inchikey": "GRRIYLZJLGTQJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)", "smiles": "O=C(NNC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3433895, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(3-CHLORO-4-FLUOROPHENYL)DIAZENYL)(NITRO)-METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "BNNBNDMEPDRHDW-ALFBEORRSA-N", "inchi": "InChI=1S/C16H13Cl2FN6O2/c17-12-7-11(2-3-13(12)19)22-23-16(25(26)27)15-20-5-6-24(15)9-10-1-4-14(18)21-8-10/h1-4,7-8,20H,5-6,9H2/b16-15+,23-22+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\N=Nc3ccc(F)c(Cl)c3"}, {"compound_id": 3203162, "pref_name": "ETHYL [4-(1,1-DIMETHYLETHYL)PHENOXY]ACETATE", "inchikey": "XKOOVHYJLVRPNR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O3/c1-5-16-13(15)10-17-12-8-6-11(7-9-12)14(2,3)4/h6-9H,5,10H2,1-4H3", "smiles": "O=C(OCC)COC1=CC=C(C=C1)C(C)(C)C"}, {"compound_id": 3218369, "pref_name": "1-[4-(1-HYDROXY-1-METHYLETHYL)PHENYL]ETHANONE", "inchikey": "KWWWFTBWCKTBQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-8(12)9-4-6-10(7-5-9)11(2,3)13/h4-7,13H,1-3H3", "smiles": "c(cc(c1)C(O)(C)C)c(c1)C(=O)C"}, {"compound_id": 3250391, "pref_name": "PROPANAMIDE, N-(2-MERCAPTOETHYL)-", "inchikey": "WNZWVZCUFRJIBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NOS/c1-2-5(7)6-3-4-8/h8H,2-4H2,1H3,(H,6,7)", "smiles": "CCC(=O)NCCS"}, {"compound_id": 3437979, "pref_name": "METHYL 3-(4-BROMOPHENYL)-2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)ACRYLATE", "inchikey": "CTDFMIIDZMOYMG-HYARGMPZSA-N", "inchi": "InChI=1S/C26H20BrNO5S/c1-32-25(30)22(14-16-2-8-19(27)9-3-16)18-6-12-21(13-7-18)33-20-10-4-17(5-11-20)15-23-24(29)28-26(31)34-23/h2-14,23H,15H2,1H3,(H,28,29,31)/b22-14+", "smiles": "COC(=O)\\C(=C\\c1ccc(Br)cc1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3230508, "pref_name": "2-((((DODECYLTHIO)ACETYL)OXY)METHYL)-2-ETHYL-1,3-PROPANEDIYL BIS((DODECYLTHIO)ACETATE)", "inchikey": "IWTDFMOKKXHPON-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H92O6S3/c1-5-9-12-15-18-21-24-27-30-33-36-55-39-45(49)52-42-48(8-4,43-53-46(50)40-56-37-34-31-28-25-22-19-16-13-10-6-2)44-54-47(51)41-57-38-35-32-29-26-23-20-17-14-11-7-3/h5-44H2,1-4H3", "smiles": "CCCCCCCCCCCCSCC(=O)OCC(CC)(COC(=O)CSCCCCCCCCCCCC)COC(=O)CSCCCCCCCCCCCC"}, {"compound_id": 3429669, "pref_name": "(-)-ANTOFINE", "inchikey": "NCVWJDISIZHFQS-CQSZACIVSA-N", "inchi": "InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1", "smiles": "COc1ccc2c3CN4CCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3213026, "pref_name": "2-PHENOXY-1,1'-BIPHENYL", "inchikey": "UHJWZORSTYATLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O/c1-3-9-15(10-4-1)17-13-7-8-14-18(17)19-16-11-5-2-6-12-16/h1-14H", "smiles": "O(c1ccccc1)c1c(cccc1)c1ccccc1"}, {"compound_id": 3250398, "pref_name": "AMCINAFIDE", "inchikey": "HCKFPALGXKOOBK-MZGAYCHTSA-N", "inchi": "InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20?,21-,22-,24+,25?,26?,27+,28-,29+/m0/s1", "smiles": "C[C@]1(O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@@]4(F)[C@@H](O)CC3(C)[C@@]2(O1)C(=O)CO)c6ccccc6"}, {"compound_id": 3205496, "pref_name": "HEXANENITRILE, 6-BROMO-", "inchikey": "PHOSWLARCIBBJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10BrN/c7-5-3-1-2-4-6-8/h1-5H2", "smiles": "BrCCCCCC#N"}, {"compound_id": 3229507, "pref_name": "9-OCTADECENYL METHACRYLATE", "inchikey": "BXOBFMUWVVHLFK-UHFFFAOYSA-N", "inchi": "InChI=1/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h11-12H,2,4-10,13-20H2,1,3H3", "smiles": "CC(=C)C(=O)OCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 2125909, "pref_name": "BALAGLITAZONE", "inchikey": "IETKPTYAGKZLKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O4S/c1-23-17(21-15-5-3-2-4-14(15)19(23)25)11-27-13-8-6-12(7-9-13)10-16-18(24)22-20(26)28-16/h2-9,16H,10-11H2,1H3,(H,22,24,26)", "smiles": "Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O"}, {"compound_id": 3443267, "pref_name": "TETRAHYDROPELLITORINE", "inchikey": "JIOJLCAPGHFHDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h13H,4-12H2,1-3H3,(H,15,16)", "smiles": "CCCCCCCCCC(=O)NCC(C)C"}, {"compound_id": 3224965, "pref_name": "3-METHOXY-2-METHYLPYRIDINE", "inchikey": "QRCUQLANPHYVEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-6-7(9-2)4-3-5-8-6/h3-5H,1-2H3", "smiles": "COc1cccnc1C"}, {"compound_id": 3252576, "pref_name": "2,2,2-TRIFLUOROETHYL ACRYLATE", "inchikey": "VBHXIMACZBQHPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5F3O2/c1-2-4(9)10-3-5(6,7)8/h2H,1,3H2", "smiles": "FC(F)(F)COC(=O)C=C"}, {"compound_id": 3203156, "pref_name": "DECOMINOL", "inchikey": "GZIZSEZACLNKGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29NO2/c1-2-3-4-5-6-7-8-9-10-16-12-13(15)11-14/h13,15H,2-12,14H2,1H3", "smiles": "CCCCCCCCCCOCC(O)CN"}, {"compound_id": 3208273, "pref_name": "AMINES, TALLOW, 2+2 EO (R=H)", "inchikey": "HPYJVTFKENYYFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO4/c10-3-7-12-5-1-9-2-6-13-8-4-11/h9-11H,1-8H2", "smiles": "[H]N(CCOCCO)CCOCCO"}, {"compound_id": 3237621, "pref_name": "1-BUTANONE, 3-(DODECYLTHIO)-1-(2,6,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)-", "inchikey": "LNTJADZLGCWBQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H46OS/c1-6-7-8-9-10-11-12-13-14-15-19-27-22(3)20-23(26)24-21(2)17-16-18-25(24,4)5/h16-17,21-22,24H,6-15,18-20H2,1-5H3", "smiles": "CCCCCCCCCCCCSC(C)CC(=O)C1C(C)C=CCC1(C)C"}, {"compound_id": 3226524, "pref_name": "ACETOPHENONE, 4'-MORPHOLINO-", "inchikey": "AKQWEDMTPCAESO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO2/c1-10(14)11-2-4-12(5-3-11)13-6-8-15-9-7-13/h2-5H,6-9H2,1H3", "smiles": "CC(=O)c1ccc(cc1)N1CCOCC1"}, {"compound_id": 3233033, "pref_name": "1,1'-[ETHANE-1,2-DIYLBIS(IMINOETHANE-2,1-DIYL)]BISIMIDAZOLIDINE-2,4-DIONE", "inchikey": "JWOVHUWSLSYMHT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20N6O4/c19-9-7-17(11(21)15-9)5-3-13-1-2-14-4-6-18-8-10(20)16-12(18)22/h13-14H,1-8H2,(H,15,19,21)(H,16,20,22)", "smiles": "O=C1NC(=O)CN1CCNCCNCCN2C(=O)NC(=O)C2"}, {"compound_id": 2127989, "pref_name": "RADOTINIB", "inchikey": "DUPWHXBITIZIKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)", "smiles": "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1"}, {"compound_id": 3197987, "pref_name": "SILTENZEPINE", "inchikey": "DDBKYWMANNIJRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3O4/c20-13-5-6-17-15(11-13)21-19(27)14-3-1-2-4-16(14)23(17)18(26)12-22(7-9-24)8-10-25/h1-6,11,24-25H,7-10,12H2,(H,21,27)", "smiles": "OCCN(CCO)CC(=O)N1c2ccc(Cl)cc2NC(=O)c3ccccc13"}, {"compound_id": 2320551, "pref_name": "LATREPIRDINE", "inchikey": "JNODQFNWMXFMEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3", "smiles": "Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1"}, {"compound_id": 3236389, "pref_name": "1,2,3,4-TETRAHYDROBENZO[H]QUINOLINE-3,7-DIOL", "inchikey": "DTAFUEOJPSQELT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13NO2/c15-9-6-8-4-5-10-11(13(8)14-7-9)2-1-3-12(10)16/h1-5,9,14-16H,6-7H2", "smiles": "OC1=CC=CC=2C1=CC=C3C2NCC(O)C3"}, {"compound_id": 3203462, "pref_name": "ACETANILIDE", "inchikey": "FZERHIULMFGESH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)", "smiles": "CC(=O)Nc1ccccc1"}, {"compound_id": 3254660, "pref_name": "(1R,2\u2032S,3\u2032S,6R,7R)-7-HYDROXY-3\u2032,6,7,14-TETRAMETHYLSPIRO[2,9-DIOXA-14-AZABICYCLO[9.5.1]HEPTADEC-11-ENE-4,2\u2032-OXIRANE]-3,8,17-TRIONE (OTOSENINE)", "inchikey": "CZQLULNMKQAIQL-GZSSMBGUSA-N", "inchi": "InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12+,14-,18-,19+/m1/s1", "smiles": "C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(C3=O)/COC(=O)[C@]1(C)O)C"}, {"compound_id": 3454231, "pref_name": "N-TERT-BUTYL-3,5-DIMETHYL-N'-OCTANOYLBENZOHYDRAZIDE", "inchikey": "HLQBRMFSAGQTMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34N2O2/c1-7-8-9-10-11-12-19(24)22-23(21(4,5)6)20(25)18-14-16(2)13-17(3)15-18/h13-15H,7-12H2,1-6H3,(H,22,24)", "smiles": "CCCCCCCC(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C"}, {"compound_id": 2123576, "pref_name": "DACOMITINIB", "inchikey": "BSPLGGCPNTZPIH-IPZCTEOASA-N", "inchi": "InChI=1S/C24H25ClFN5O2.H2O/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31;/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29);1H2/b6-5+;", "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.O"}, {"compound_id": 3222395, "pref_name": "1-CHLORO-2,4-DIFLUORO-5-NITROBENZENE", "inchikey": "UIOYEIHBWQTVJC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2ClF2NO2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H", "smiles": "O=[N+]([O-])C1=CC(Cl)=C(F)C=C1F"}, {"compound_id": 3459610, "pref_name": "2-AMINO-4-(2-(4-FLUOROPHENOXY)QUINOLIN-3-YL)-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "ANRGCFAHWKITKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18FN3O3/c26-15-8-10-16(11-9-15)31-25-17(12-14-4-1-2-5-19(14)29-25)22-18(13-27)24(28)32-21-7-3-6-20(30)23(21)22/h1-2,4-5,8-12,22H,3,6-7,28H2", "smiles": "NC1=C(C#N)C(C2=C(CCCC2=O)O1)c3cc4ccccc4nc3Oc5ccc(F)cc5"}, {"compound_id": 2123351, "pref_name": "CEFIXIME", "inchikey": "OKBVVJOGVLARMR-QSWIMTSFSA-N", "inchi": "InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1", "smiles": "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OCC(=O)O)c3csc(N)n3)[C@H]2SC1"}, {"compound_id": 3432248, "pref_name": "SID26661123 ", "inchikey": "WCQQWKPAQUBRSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O3S/c1-2-13-23-21(26)19-18(15-29-17-11-7-4-8-12-17)25-28-20(19)22(27)24-14-16-9-5-3-6-10-16/h2-12H,1,13-15H2,(H,23,26)(H,24,27)", "smiles": "C=CCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3217495, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-(PENTYLOXY)-", "inchikey": "AUCNGVTWAHBDRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O3/c1-2-3-4-9-16-12-7-5-11-6-8-14(15)17-13(11)10-12/h5-8,10H,2-4,9H2,1H3", "smiles": "CCCCCOc1ccc2ccc(=O)oc2c1"}, {"compound_id": 3259087, "pref_name": "ACETYLLYTHOSENINE", "inchikey": "RWSVCNGLTCIUJD-RONDGGJASA-N", "inchi": "InChI=1S/C22H35NO9/c1-13(31-14(2)24)22(29,21(5,6)28)19(26)30-12-15-7-9-23-10-8-16(18(15)23)32-17(25)11-20(3,4)27/h7,13,16,18,27-29H,8-12H2,1-6H3/t13-,16+,18+,22+/m0/s1", "smiles": "C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)OC(=O)C"}, {"compound_id": 3234060, "pref_name": "BARVERIN", "inchikey": "BWMPANCYUOEPFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H43N5O3/c35-26-29(25-13-5-1-6-14-25,32-19-11-4-12-20-32)27(36)34(24-22-31-17-9-3-10-18-31)28(37)33(26)23-21-30-15-7-2-8-16-30/h1,5-6,13-14H,2-4,7-12,15-24H2", "smiles": "O=C1N(CCN2CCCCC2)C(=O)C(N2CCCCC2)(C(=O)N1CCN1CCCCC1)c1ccccc1"}, {"compound_id": 3439846, "pref_name": "5-CHLORO-1-(MORPHOLINOMETHYL)-3-(3-PHENETHYL-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YLIMINO)INDOLIN-2-ONE", "inchikey": "AFBBJFRWEPDBOA-MEFGMAGPSA-N", "inchi": "InChI=1S/C23H23ClN6O2S/c24-17-7-8-19-18(14-17)21(22(31)29(19)15-28-10-12-32-13-11-28)27-30-20(25-26-23(30)33)9-6-16-4-2-1-3-5-16/h1-5,7-8,14H,6,9-13,15H2,(H,26,33)/b27-21-", "smiles": "Clc1ccc2N(CN3CCOCC3)C(=O)\\C(=N/N4C(=S)NN=C4CCc5ccccc5)\\c2c1"}, {"compound_id": 3197596, "pref_name": "N-(4-CHLOROPHENYL)-N-METHYLETHYLENEDIAMINE", "inchikey": "NEUAPOAFUOOCQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13ClN2/c1-12(7-6-11)9-4-2-8(10)3-5-9/h2-5H,6-7,11H2,1H3", "smiles": "CN(CCN)c1ccc(Cl)cc1"}, {"compound_id": 3457989, "pref_name": "3-HYDROXYMETHYL PROPYPHENAZONE", "inchikey": "DGXFYROLSAYIBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O2/c1-10(2)13-12(9-17)15(3)16(14(13)18)11-7-5-4-6-8-11/h4-8,10,17H,9H2,1-3H3", "smiles": "CC(C)C1=C(CO)N(C)N(C1=O)c2ccccc2"}, {"compound_id": 3198103, "pref_name": "RETIGABINE N2-GLUCURONIDE", "inchikey": "AVGRGNFEIQMATO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26FN3O8/c1-2-33-22(32)26-14-8-7-13(24-10-11-3-5-12(23)6-4-11)9-15(14)25-20-18(29)16(27)17(28)19(34-20)21(30)31/h3-9,16-20,24-25,27-29H,2,10H2,1H3,(H,26,32)(H,30,31)", "smiles": "CCOC(=Nc1ccc(cc1NC1C(C(C(C(C(=O)O)O1)O)O)O)NCc1ccc(cc1)F)O"}, {"compound_id": 3458696, "pref_name": "2-(3-BENZYL-6-METHYL-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YLTHIO)-N-(4,5,6,7-TETRABROMO-1,3-DIOXOISOINDOLIN-2-YL)ACETAMIDE", "inchikey": "GKGFHICCAHYQSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16Br4N4O4S/c1-12-7-8-15-14(9-12)23(36)33(10-13-5-3-2-4-6-13)26(31-15)39-11-16(35)32-34-24(37)17-18(25(34)38)20(28)22(30)21(29)19(17)27/h2-9H,10-11H2,1H3,(H,32,35)", "smiles": "Cc1ccc2N=C(SCC(=O)NN3C(=O)c4c(Br)c(Br)c(Br)c(Br)c4C3=O)N(Cc5ccccc5)C(=O)c2c1"}, {"compound_id": 3448615, "pref_name": "SAMADERINS C", "inchikey": "PDGZDUYWUXJXRO-ANPVQLFHSA-N", "inchi": "InChI=1S/C19H24O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8-9,11-15,20,22-23H,5-6H2,1-3H3/t8-,9-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1", "smiles": "CC1=C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]34CO[C@]5(C)[C@@H](OC(=O)[C@H]35)[C@H](O)[C@H]24"}, {"compound_id": 3195661, "pref_name": ".BETA.-ALANINE, N-(2-CARBOXYETHYL)-N-(2-ETHYLHEXYL)-, SODIUM SALT (1:1)", "inchikey": "WVQFKDGIJVWORA-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H27NO4/c1-3-5-6-12(4-2)11-15(9-7-13(16)17)10-8-14(18)19/h12H,3-11H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1", "smiles": "CCCCC(CC)CN(CCC(=O)O)CCC(=O)[O-].[Na+]"}, {"compound_id": 3241308, "pref_name": "1,2,3-TRIS(2,2,6,6-TETRAMETHYL-4-PIPERIDYL) 4-TRIDECYL BUTANE-1,2,3,4-TETRACARBOXYLATE", "inchikey": "AOQPXBOBUMGDLG-UHFFFAOYSA-N", "inchi": "InChI=1/C48H87N3O8/c1-14-15-16-17-18-19-20-21-22-23-24-25-56-39(52)26-37(41(54)58-35-30-45(6,7)50-46(8,9)31-35)38(42(55)59-36-32-47(10,11)51-48(12,13)33-36)27-40(53)57-34-28-43(2,3)49-44(4,5)29-34/h34-38,49-51H,14-33H2,1-13H3", "smiles": "O=C(OCCCCCCCCCCCCC)CC(C(=O)OC1CC(NC(C)(C)C1)(C)C)C(C(=O)OC2CC(NC(C)(C)C2)(C)C)CC(=O)OC3CC(NC(C)(C)C3)(C)C"}, {"compound_id": 3224670, "pref_name": "CYCLOHEXANEPROPANOL, .ALPHA.,2,2-TRIMETHYL-6-METHYLENE-", "inchikey": "XYSOCYCFJHMQON-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11-12,14H,1,5-9H2,2-4H3", "smiles": "CC(O)CCC1C(=C)CCCC1(C)C"}, {"compound_id": 3210549, "pref_name": "N-D-GLUCONOYL-L-ALANINE", "inchikey": "NBXXOOCDYRGSOJ-CXNFULCWSA-N", "inchi": "InChI=1S/C9H17NO8/c1-3(9(17)18)10-8(16)7(15)6(14)5(13)4(12)2-11/h3-7,11-15H,2H2,1H3,(H,10,16)(H,17,18)/t3-,4+,5?,6-,7+/m0/s1", "smiles": "C[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O"}, {"compound_id": 3262451, "pref_name": "TETRAHYDRO-2,2-DIMETHYL-5-OXO-3-FUROIC ACID", "inchikey": "UZBOWOQARWWIER-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O4/c1-7(2)4(6(9)10)3-5(8)11-7/h4H,3H2,1-2H3,(H,9,10)", "smiles": "O=C(O)C1CC(=O)OC1(C)C"}, {"compound_id": 3208961, "pref_name": "A-BROMO-O-XYLENE", "inchikey": "WGVYCXYGPNNUQA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9Br/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3", "smiles": "BrCC=1C=CC=CC1C"}, {"compound_id": 3229160, "pref_name": "N-(4-METHOXYPHENYL)ACRYLAMIDE", "inchikey": "YMHDGRAROYGJLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c1-3-10(12)11-8-4-6-9(13-2)7-5-8/h3-7H,1H2,2H3,(H,11,12)", "smiles": "COc1ccc(NC(=O)C=C)cc1"}, {"compound_id": 3435967, "pref_name": "6-IMINO-5-PROPYL-2-THIOXO-5-(3,4,5-TRIMETHOXYBENZYL)TETRAHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "PBNNGMYUPPYEFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O4S/c1-5-6-17(14(18)19-16(25)20-15(17)21)9-10-7-11(22-2)13(24-4)12(8-10)23-3/h7-8H,5-6,9H2,1-4H3,(H3,18,19,20,21,25)", "smiles": "CCCC1(Cc2cc(OC)c(OC)c(OC)c2)C(=N)NC(=S)NC1=O"}, {"compound_id": 3220732, "pref_name": "C.I. SOLVENT YELLOW 14", "inchikey": "MRQIXHXHHPWVIL-ISLYRVAYSA-N", "inchi": "InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+", "smiles": "c1ccc(cc1)/N=N/c2c3ccccc3ccc2O"}, {"compound_id": 3211727, "pref_name": "(8A)-12'-HYDROXY-5'A-ISOBUTYL-2'-ISOPROPYLERGOTAMAN-3',6',18-TRIONE", "inchikey": "YDOTUXAWKBPQJW-JJANYQHSSA-N", "inchi": "InChI=1/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)", "smiles": "CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C"}, {"compound_id": 3452441, "pref_name": "5-(PYRROLIDIN-1-YLMETHYL)-6-[7-(DIETHYLAMINO)-2-OXO-2H-CHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-SULFONAMIDE", "inchikey": "GLDLSVGXJZMBAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N6O4S2/c1-3-27(4-2)15-8-7-14-11-16(20(29)32-18(14)12-15)19-17(13-26-9-5-6-10-26)28-21(24-19)33-22(25-28)34(23,30)31/h7-8,11-12H,3-6,9-10,13H2,1-2H3,(H2,23,30,31)", "smiles": "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4sc(nn4c3CN5CCCC5)S(=O)(=O)N"}, {"compound_id": 3203011, "pref_name": "1,1,2,2,3,3,4,4,5,5,5-UNDECAFLUOROPENTANE-1-SULFONAMIDE", "inchikey": "KTCODRNGNIXYDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2F11NO2S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H2,17,18,19)", "smiles": "FC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)S(=O)(N)=O"}, {"compound_id": 3435829, "pref_name": "5-(4-ETHYLBENZYL)BENZENE-1,3-DIAMINE", "inchikey": "YZDHLXGVEKRGCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2/c1-2-11-3-5-12(6-4-11)7-13-8-14(16)10-15(17)9-13/h3-6,8-10H,2,7,16-17H2,1H3", "smiles": "CCc1ccc(Cc2cc(N)cc(N)c2)cc1"}, {"compound_id": 3201773, "pref_name": "3-METHOXYBUTAN-1-OL", "inchikey": "JSGVZVOGOQILFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3", "smiles": "COC(C)CCO"}, {"compound_id": 3225148, "pref_name": "RO5-4864", "inchikey": "PUMYFTJOWAJIKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3", "smiles": "CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccc(Cl)cc1"}, {"compound_id": 3243983, "pref_name": "ANTHRAGALLOL", "inchikey": "AHKDJQYHVWSRLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H", "smiles": "Oc1c(O)c(O)c2C(=O)c3c(cccc3)C(=O)c2c1"}, {"compound_id": 3438854, "pref_name": "4-(6-CYANO-7-(4-NITROPHENYL)-2-(4-SULFAMOYLPHENYLAMINO)-7H-PYRANO[2,3-D]THIAZOL-5-YLAMINO)-4-OXOBUTANOICACID", "inchikey": "GRBUDEMWRUSKBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N6O8S2/c24-11-16-19(12-1-5-14(6-2-12)29(33)34)20-22(37-21(16)27-17(30)9-10-18(31)32)28-23(38-20)26-13-3-7-15(8-4-13)39(25,35)36/h1-8,19H,9-10H2,(H,26,28)(H,27,30)(H,31,32)(H2,25,35,36)", "smiles": "NS(=O)(=O)c1ccc(Nc2nc3OC(=C(C#N)C(c4ccc(cc4)[N+](=O)[O-])c3s2)NC(=O)CCC(=O)O)cc1"}, {"compound_id": 3240282, "pref_name": "EPTALOPROST", "inchikey": "MAUUNYHAXGTMMQ-AMXXQSRZSA-N", "inchi": "InChI=1S/C24H34O5/c1-3-4-5-7-17(2)22(25)10-9-20-21-15-18(14-19(21)16-23(20)26)11-13-29-12-6-8-24(27)28/h11,17,19-23,25-26H,3,6-8,12-16H2,1-2H3,(H,27,28)/b18-11+/t17-,19-,20+,21-,22+,23+/m0/s1", "smiles": "CCC#CC[C@H](C)[C@H](O)C#C[C@H]1[C@H](O)C[C@@H]2CC(/C[C@H]12)=CCOCCCC(O)=O"}, {"compound_id": 3430074, "pref_name": "POLYGODIAL", "inchikey": "AZJUJOFIHHNCSV-KCQAQPDRSA-N", "inchi": "InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1", "smiles": "CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O"}, {"compound_id": 3250637, "pref_name": "2,7-DINITRODIBENZOFURAN", "inchikey": "VVSJARSODDEAAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6N2O5/c15-13(16)7-2-4-11-10(5-7)9-3-1-8(14(17)18)6-12(9)19-11/h1-6H", "smiles": "[O-][N+](=O)c1ccc2c(oc3ccc(cc23)[N+]([O-])=O)c1"}, {"compound_id": 3236231, "pref_name": "2-PHENYLBUTAN-2-OL", "inchikey": "XGLHYBVJPSZXIF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-3-10(2,11)9-7-5-4-6-8-9/h4-8,11H,3H2,1-2H3", "smiles": "OC(C=1C=CC=CC1)(C)CC"}, {"compound_id": 3224842, "pref_name": "THIOPHENE, 2-METHYL-", "inchikey": "XQQBUAPQHNYYRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3", "smiles": "Cc1cccs1"}, {"compound_id": 3253335, "pref_name": "4P-HYDROXY-TRIAMTERENE", "inchikey": "QNJVMSASTUDLGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N7O/c13-9-7(5-1-3-6(20)4-2-5)16-8-10(14)18-12(15)19-11(8)17-9/h1-4,20H,(H6,13,14,15,17,18,19)", "smiles": "c1cc(ccc1c1c(=N)nc2c(c(N)[nH]c(=N)[nH]2)n1)O"}, {"compound_id": 3441429, "pref_name": "1-ALLYLOXY-4-BUTOXYBENZENE", "inchikey": "NAZQGEFZVRZESC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-3-5-11-15-13-8-6-12(7-9-13)14-10-4-2/h4,6-9H,2-3,5,10-11H2,1H3", "smiles": "CCCCOc1ccc(OCC=C)cc1"}, {"compound_id": 2323976, "pref_name": "ALANINE", "inchikey": "QNAYBMKLOCPYGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)", "smiles": "CC(N)C(=O)O"}, {"compound_id": 3433329, "pref_name": "3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-6-(3-(TRIFLUOROMETHOXY)PHENYL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "UTOUCCMOLKNTBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N6OS2/c1-6-9(25-21-17-6)10-18-19-12-22(10)20-11(24-12)7-3-2-4-8(5-7)23-13(14,15)16/h2-5,12,19H,1H3", "smiles": "Cc1nnsc1C2=NNC3SC(=NN23)c4cccc(OC(F)(F)F)c4"}, {"compound_id": 3449601, "pref_name": "L-DIHYDROACTINIDIOLIDE", "inchikey": "IMKHDCBNRDRUEB-NSHDSACASA-N", "inchi": "InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m0/s1", "smiles": "CC1(C)CCC[C@]2(C)OC(=O)C=C12"}, {"compound_id": 3435641, "pref_name": "2-AMINO-6,7-DIHYDRO-4-(5-METHYLFURAN-2-YL)-5H-CYCLOPENTA[B]PYRIDINE-3-CARBONITRILE", "inchikey": "WHNKUKRKJZVMIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O/c1-8-5-6-12(18-8)13-9-3-2-4-11(9)17-14(16)10(13)7-15/h5-6H,2-4H2,1H3,(H2,16,17)", "smiles": "Cc1oc(cc1)c2c3CCCc3nc(N)c2C#N"}, {"compound_id": 3198730, "pref_name": "2,4-BIS(4,6-DIMETHYLHEPTAN-2-YL)PHENOL", "inchikey": "DKKHTSKKJBLEDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O/c1-16(2)11-18(5)13-20(7)22-9-10-24(25)23(15-22)21(8)14-19(6)12-17(3)4/h9-10,15-21,25H,11-14H2,1-8H3", "smiles": "CC(C)CC(C)CC(C)c1ccc(O)c(c1)C(C)CC(C)CC(C)C"}, {"compound_id": 3432463, "pref_name": "5,6-DIHYDROXY-7-(3-METHYLBUT-2-ENYLOXY)-2-PHENYL-4H-CHROMEN-4-ONE ", "inchikey": "JQLNZAVRUGCPNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O5/c1-12(2)8-9-24-17-11-16-18(20(23)19(17)22)14(21)10-15(25-16)13-6-4-3-5-7-13/h3-8,10-11,22-23H,9H2,1-2H3", "smiles": "CC(=CCOc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3)C"}, {"compound_id": 2124631, "pref_name": "METHOXYFLURANE", "inchikey": "RFKMCNOHBTXSMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3", "smiles": "COC(F)(F)C(Cl)Cl"}, {"compound_id": 3198068, "pref_name": "PTELEINE", "inchikey": "ALLQMEDAYDKMIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c1-15-8-3-4-11-10(7-8)12(16-2)9-5-6-17-13(9)14-11/h3-7H,1-2H3", "smiles": "COC1=CC2=C(C=C1)N=C1OC=CC1=C2OC"}, {"compound_id": 3450568, "pref_name": "ISOPROPYL 4-METHYL-2-(1-(METHYL(PHENYL)CARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)PENTANOATE", "inchikey": "LFYFGQIKVHRPTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N4O5S/c1-13(2)11-16(17(24)28-14(3)4)29(26,27)18-20-12-23(21-18)19(25)22(5)15-9-7-6-8-10-15/h6-10,12-14,16H,11H2,1-5H3", "smiles": "CC(C)CC(C(=O)OC(C)C)S(=O)(=O)c1ncn(n1)C(=O)N(C)c2ccccc2"}, {"compound_id": 3242718, "pref_name": "1,1-DIMETHYLHEPTANETHIOL", "inchikey": "MPBLPZLNKKGCGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20S/c1-4-5-6-7-8-9(2,3)10/h10H,4-8H2,1-3H3", "smiles": "CCCCCCC(C)(C)S"}, {"compound_id": 3246070, "pref_name": "VIRIDOFLORINE", "inchikey": "BWQSLRZZOVFVHJ-ABHRYQDASA-N", "smiles": "C[C@@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O"}, {"compound_id": 3238184, "pref_name": "ACETAMIDE, 2-BROMO-N-(2-HYDROXY-5-NITROPHENYL)-", "inchikey": "STWBNOBMOCQPLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrN2O4/c9-4-8(13)10-6-3-5(11(14)15)1-2-7(6)12/h1-3,12H,4H2,(H,10,13)", "smiles": "Oc1c(NC(=O)CBr)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3239137, "pref_name": "BROMOACETAMIDE", "inchikey": "JUIKUQOUMZUFQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4BrNO/c3-1-2(4)5/h1H2,(H2,4,5)", "smiles": "NC(=O)CBr"}, {"compound_id": 3429469, "pref_name": "(S)-2-(5-(3-(4-ETHYLPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "LYPKERHLQHPCFM-SFHVURJKSA-N", "inchi": "InChI=1S/C22H26O4/c1-2-16-4-8-19(9-5-16)25-12-3-13-26-20-10-11-21-17(14-20)6-7-18(21)15-22(23)24/h4-5,8-11,14,18H,2-3,6-7,12-13,15H2,1H3,(H,23,24)/t18-/m0/s1", "smiles": "CCc1ccc(OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)cc1"}, {"compound_id": 3215568, "pref_name": "2,4,6-TRIMETHOXYAMPHETAMINE", "inchikey": "DDGNOUVDFKXADP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO3/c1-8(13)5-10-11(15-3)6-9(14-2)7-12(10)16-4/h6-8H,5,13H2,1-4H3", "smiles": "CC(CC1=C(C=C(C=C1OC)OC)OC)N"}, {"compound_id": 3233244, "pref_name": "CARBONYLBIS[(1H-BENZIMIDAZOL-1-YLCARBONYL)BENZOIC] ACID", "inchikey": "HPTDYUOLHKHPJK-UHFFFAOYSA-N", "inchi": "InChI=1/C31H18N4O7/c36-27(17-7-5-9-19(30(39)40)25(17)28(37)34-15-32-21-11-1-3-13-23(21)34)18-8-6-10-20(31(41)42)26(18)29(38)35-16-33-22-12-2-4-14-24(22)35/h1-16H,(H,39,40)(H,41,42)", "smiles": "O=C(O)C1=CC=CC(C(=O)C=2C=CC=C(C(=O)O)C2C(=O)N3C=NC=4C=CC=CC43)=C1C(=O)N5C=NC=6C=CC=CC65"}, {"compound_id": 3215348, "pref_name": "4-CHLORO-N-(7-OXO-7H-BENZO[E]PERIMIDIN-6-YL)BENZAMIDE", "inchikey": "MBSVRFXQDJCHSS-UHFFFAOYSA-N", "inchi": "InChI=1/C22H12ClN3O2/c23-13-7-5-12(6-8-13)22(28)26-17-10-9-16-18-19(17)21(27)15-4-2-1-3-14(15)20(18)25-11-24-16/h1-11H,(H,26,28)", "smiles": "O=C(NC1=CC=C2N=CN=C3C=4C=CC=CC4C(=O)C1=C23)C5=CC=C(Cl)C=C5"}, {"compound_id": 3200693, "pref_name": "17-AZIDO-3\u00df,16A-DIHYDROXY-5A-PREGNANE-11,20-DIONE", "inchikey": "DIEUKTMUMCPTRI-KVHDYMSOSA-N", "inchi": "InChI=1/C21H31N3O4/c1-11(25)21(23-24-22)17(28)9-15-14-5-4-12-8-13(26)6-7-19(12,2)18(14)16(27)10-20(15,21)3/h12-15,17-18,26,28H,4-10H2,1-3H3", "smiles": "[N-]=[N+]=NC1(C(=O)C)C(O)CC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C"}, {"compound_id": 3432805, "pref_name": "SID536971 ", "inchikey": "MRUQZDOMMZBNAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2N5/c14-5-8-1-3-9(4-2-8)6-20-7-17-10-11(15)18-13(16)19-12(10)20/h1-4,7H,5-6H2,(H2,16,18,19)", "smiles": "Nc1nc(Cl)c2ncn(Cc3ccc(CCl)cc3)c2n1"}, {"compound_id": 3450243, "pref_name": "6-BROMO-2-(2,3,4,5-TETRAFLUOROPHENYL)BENZO[D]THIAZOLE", "inchikey": "ZSBLJAYSDGKPPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4BrF4NS/c14-5-1-2-8-9(3-5)20-13(19-8)6-4-7(15)11(17)12(18)10(6)16/h1-4H", "smiles": "Fc1cc(c(F)c(F)c1F)c2nc3ccc(Br)cc3s2"}, {"compound_id": 3433811, "pref_name": "5-AMINO-6-(3-CHLOROPHENYLAMINO)-3-(METHYLTHIO)-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "NVMGYSVUQSMMTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN6OS/c1-27-16-14-15(25(23-16)13-8-3-2-4-9-13)22-18(24(20)17(14)26)21-12-7-5-6-11(19)10-12/h2-10H,20H2,1H3,(H,21,22)", "smiles": "CSc1nn(c2ccccc2)c3N=C(Nc4cccc(Cl)c4)N(N)C(=O)c13"}, {"compound_id": 3428793, "pref_name": "1-BUTYL-3-METHYL-5-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID AMIDE ", "inchikey": "JRJMRXQWRZUUAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N7O/c1-3-4-13-30-20(21(22(24)31)15(2)27-30)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23-25-28-29-26-23/h5-12H,3-4,13-14H2,1-2H3,(H2,24,31)(H,25,26,28,29)", "smiles": "CCCCn1nc(C)c(C(=O)N)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3437643, "pref_name": "1-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)PYRROLIDIN-2-ONE", "inchikey": "KVCIQEXPEDUZSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27N3O2/c1-23-17-7-3-2-6-16(17)20-14-12-19(13-15-20)9-5-11-21-10-4-8-18(21)22/h2-3,6-7H,4-5,8-15H2,1H3", "smiles": "COc1ccccc1N2CCN(CCCN3CCCC3=O)CC2"}, {"compound_id": 3244430, "pref_name": "3\u00df-HYDROXY-5A-PREGNA-9(11),16-DIEN-20-ONE 3-ACETATE", "inchikey": "GBSGMSKNTLPLQF-FJLDFKITSA-N", "inchi": "InChI=1/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h7,10,16-18,20H,5-6,8-9,11-13H2,1-4H3", "smiles": "O=C(OC1CCC2(C3=CCC4(C(=CCC4C3CCC2C1)C(=O)C)C)C)C"}, {"compound_id": 3233652, "pref_name": "1-(4-PIPERIDINYL)-1H-BENZIMIDAZOLE", "inchikey": "QYCKVZZMAXDBHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3/c1-2-4-12-11(3-1)14-9-15(12)10-5-7-13-8-6-10/h1-4,9-10,13H,5-8H2", "smiles": "C1CC(CCN1)n1cnc2c1cccc2"}, {"compound_id": 3192853, "pref_name": "ASPERCOLORIN", "inchikey": "KABHYYPZHZXPIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N4O5/c1-34-17-9-10-19-18(15-17)23(31)28-20(14-16-6-3-2-4-7-16)24(32)26-12-11-22(30)29-13-5-8-21(29)25(33)27-19/h2-4,6-7,9-10,15,20-21H,5,8,11-14H2,1H3,(H,26,32)(H,27,33)(H,28,31)", "smiles": "COc1ccc2c(c1)C(=O)NC(C(=O)NCCC(=O)N3CCCC3C(=O)N2)Cc4ccccc4"}, {"compound_id": 3239406, "pref_name": "CICARPERONE", "inchikey": "RVPQELWEPXXXPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27FN2O3/c21-15-9-7-14(8-10-15)18(24)6-3-12-23-13-11-19(26-20(22)25)16-4-1-2-5-17(16)23/h7-10,16-17,19H,1-6,11-13H2,(H2,22,25)", "smiles": "NC(=O)OC1CCN(CCCC(=O)c2ccc(F)cc2)C3CCCCC13"}, {"compound_id": 3229154, "pref_name": "TAXININE B", "inchikey": "SLJNSLIEGINNEE-UWUOQQJISA-N", "smiles": "CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C"}, {"compound_id": 3213439, "pref_name": "HYDROGEN BIS(CARBOXYLATOMETHYL)(2-HYDROXYETHYL)[2-[(1-OXODECYL)AMINO]ETHYL]AMMONIUM, DISODIUM SALT", "inchikey": "BKBMDALNEOCYRP-UHFFFAOYSA-O", "inchi": "InChI=1S/C18H34N2O6/c1-2-3-4-5-6-7-8-9-16(22)19-10-11-20(12-13-21,14-17(23)24)15-18(25)26/h21H,2-15H2,1H3,(H2-,19,22,23,24,25,26)/p+1", "smiles": "[Na+].[Na+].CCCCCCCCCC(=O)NCC[N+](CCO)(CC([O-])=O)CC([O-])=O"}, {"compound_id": 3433892, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(3-METHOXY-4-HYDROXY-BENZYLIDENE)-HYDRAZIDE", "inchikey": "UNNWTIUJWANGFL-UFFVCSGVSA-N", "inchi": "InChI=1S/C20H20N4O4/c1-4-24-11-15(18(26)14-7-5-12(2)22-19(14)24)20(27)23-21-10-13-6-8-16(25)17(9-13)28-3/h5-11,25H,4H2,1-3H3,(H,23,27)/b21-10+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccc(O)c(OC)c2)C(=O)c3ccc(C)nc13"}, {"compound_id": 3204410, "pref_name": "N2-(1-OXODODECYL)-L-LYSINE", "inchikey": "PDQICKRFOKDJCH-INIZCTEOSA-N", "inchi": "InChI=1/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)", "smiles": "O=C(NC(C(=O)O)CCCCN)CCCCCCCCCCC"}, {"compound_id": 3431109, "pref_name": "METHYL 1-ETHYL-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE", "inchikey": "VPBWRTLHSGJYAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O2/c1-3-11-14-10(8-13(16-11)15(18)19-2)9-6-4-5-7-12(9)17-14/h4-8,17H,3H2,1-2H3", "smiles": "CCc1nc(cc2c3ccccc3[nH]c12)C(=O)OC"}, {"compound_id": 2320875, "pref_name": "ALANOSINE", "inchikey": "MLFKVJCWGUZWNV-REOHCLBHSA-N", "inchi": "InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1", "smiles": "N[C@@H](CN(O)N=O)C(=O)O"}, {"compound_id": 3443789, "pref_name": "N-(3-CHLOROPHENYL)-2-[6-(2-CHLOROBENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "CSVIKSYLTQJOFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14Cl2N2O3S/c23-14-4-3-5-15(11-14)25-20(27)12-26-18-9-8-13(10-19(18)30-22(26)29)21(28)16-6-1-2-7-17(16)24/h1-11H,12H2,(H,25,27)", "smiles": "Clc1cccc(NC(=O)CN2C(=O)Sc3cc(ccc23)C(=O)c4ccccc4Cl)c1"}, {"compound_id": 3226131, "pref_name": "(1R,2S,5R)N,N-DIMETHYL MENTHYL SUCCINAMIDE", "inchikey": "MKWSZTVOJKTLPX-HZSPNIEDSA-N", "inchi": "InChI=1S/C16H29NO3/c1-11(2)13-7-6-12(3)10-14(13)20-16(19)9-8-15(18)17(4)5/h11-14H,6-10H2,1-5H3/t12-,13+,14-/m1/s1", "smiles": "C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CCC(=O)N(C)C)C(C)C"}, {"compound_id": 3218094, "pref_name": "PHTHALAZINE", "inchikey": "LFSXCDWNBUNEEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H", "smiles": "c1ccc2cnncc2c1"}, {"compound_id": 3229429, "pref_name": "TRIS(2,2,2-TRIFLUOROETHYL) PHOSPHITE", "inchikey": "CBIQXUBDNNXYJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6F9O3P/c7-4(8,9)1-16-19(17-2-5(10,11)12)18-3-6(13,14)15/h1-3H2", "smiles": "FC(F)(F)COP(OCC(F)(F)F)OCC(F)(F)F"}, {"compound_id": 3217763, "pref_name": "BENZALDEHYDE, 2-HYDROXY-3-NITRO-", "inchikey": "NUGOTBXFVWXVTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H", "smiles": "Oc1c(cccc1C=O)[N+](=O)[O-]"}, {"compound_id": 3209185, "pref_name": "C.I. BASIC ORANGE 21", "inchikey": "ZOMLUNRKXJYKPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2/c1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4/h5-14H,1-4H3/p+1", "smiles": "[Cl-].Cc1c(C=CC2=[N+](C)c3c(cccc3)C2(C)C)c2c([nH]1)cccc2"}, {"compound_id": 3240290, "pref_name": "CERCOSPORIN", "inchikey": "MXLWQNCWIIZUQT-GHMZBOCLSA-N", "inchi": "InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-31,34-35H,5-6,9H2,1-4H3/t10-,11-/m1/s1", "smiles": "C[C@H](CC1=C(C(=C2C(=O)C=C3C4=C5C(=CC(=O)C6=C(C(=C(C(=C56)C1=C42)C[C@@H](C)O)OC)O)OCO3)O)OC)O"}, {"compound_id": 3253986, "pref_name": "1-BUTENE, 2,3-DIMETHYL-", "inchikey": "OWWIWYDDISJUMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3", "smiles": "CC(C)C(C)=C"}, {"compound_id": 3198748, "pref_name": "16-A-CHLORO-20-OXOPREGN-5-EN-3-\u00df-YL ACETATE", "inchikey": "VEIABLNKNSOQQY-LXGBQXIBSA-N", "inchi": "InChI=1/C23H33ClO3/c1-13(25)21-20(24)12-19-17-6-5-15-11-16(27-14(2)26)7-9-22(15,3)18(17)8-10-23(19,21)4/h5,16-21H,6-12H2,1-4H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(C(=O)C)C(Cl)CC34)C2(C)CC1)C"}, {"compound_id": 3252866, "pref_name": "ETHYL DIHYDROGEN 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE", "inchikey": "OMPIYDSYGYKWSG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O7/c1-2-15-6(11)4-8(14,7(12)13)3-5(9)10/h14H,2-4H2,1H3,(H,9,10)(H,12,13)", "smiles": "O=C(O)CC(O)(C(=O)O)CC(=O)OCC"}, {"compound_id": 3451966, "pref_name": "N-(4-ETHOXYPHENYL)-2-(2-HYDROXYBENZYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "KXMXWTYJMDZKAE-GZTJUZNOSA-N", "inchi": "InChI=1S/C16H17N3O3/c1-2-22-14-9-7-13(8-10-14)18-16(21)19-17-11-12-5-3-4-6-15(12)20/h3-11,20H,2H2,1H3,(H2,18,19,21)/b17-11+", "smiles": "CCOc1ccc(NC(=O)N\\N=C\\c2ccccc2O)cc1"}, {"compound_id": 3450197, "pref_name": "ETHYL 2-(1,3-DIOXOISOINDOLIN-2-YLOXY)PROPANOATE ", "inchikey": "KBBDZJBCADSKJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO5/c1-3-18-13(17)8(2)19-14-11(15)9-6-4-5-7-10(9)12(14)16/h4-8H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)ON1C(=O)c2ccccc2C1=O"}, {"compound_id": 3227740, "pref_name": "SODIUM 4-[[2,4-DIHYDROXY-3-[(4-M-TOLYL)AZO]PHENYL]AZO]BENZENESULPHONATE", "inchikey": "XLBMJKPTJBRIGS-DQPVQCHKSA-N", "inchi": "InChI=1S/C19H16N4O5S/c1-12-2-4-13(5-3-12)21-23-18-17(24)11-10-16(19(18)25)22-20-14-6-8-15(9-7-14)29(26,27)28/h2-11,16,18H,1H3,(H,26,27,28)/b22-20+,23-21+", "smiles": "[Na+].Cc1ccc(NN=C/2C(=O)C=CC(=N/Nc3ccc(cc3)[S]([O-])(=O)=O)C2=O)cc1"}, {"compound_id": 3238029, "pref_name": "2,2'-(NAPHTHALENE-1,4-DIYL)BIS(5-PHENYL-1,3,4-OXADIAZOLE)", "inchikey": "QDKHNXQNYOAZDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16N4O2/c1-3-9-17(10-4-1)23-27-29-25(31-23)21-15-16-22(20-14-8-7-13-19(20)21)26-30-28-24(32-26)18-11-5-2-6-12-18/h1-16H", "smiles": "o1c(nnc1c1ccc(c2nnc(o2)c2ccccc2)c2ccccc12)c1ccccc1"}, {"compound_id": 3202029, "pref_name": "ASERIPIDE", "inchikey": "XPGRNAVLFGBZDM-YIHKWUSESA-N", "inchi": "InChI=1S/C26H30FN3O6S/c1-15(22(32)33)16-8-7-9-17(12-16)29-24(36)28-13-20(31)30-21(18-10-5-6-11-19(18)27)37-14-26(30,23(34)35)25(2,3)4/h5-12,15,21H,13-14H2,1-4H3,(H,32,33)(H,34,35)(H2,28,29,36)/t15-,21+,26-/m0/s1", "smiles": "C[C@H](C(O)=O)c1cccc(NC(=O)NCC(=O)N2[C@H](SC[C@]2(C(O)=O)C(C)(C)C)c3ccccc3F)c1"}, {"compound_id": 3195811, "pref_name": "DIPENTADECYLBENZENE", "inchikey": "BZKDJNHPAAEOKS-UHFFFAOYSA-N", "inchi": "InChI=1/C36H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-33-29-30-34-36(35)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34H,3-28,31-32H2,1-2H3", "smiles": "C=1C=CC(=C(C1)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3229686, "pref_name": "TP_5595", "inchikey": "RTTDOUHQBJWJER-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O/c1-4-7-9(12)6(3)10(13)8(5-2)11(7)14/h14H,4-5,12-13H2,1-3H3", "smiles": "CCc1c(N)c(C)c(N)c(CC)c1O"}, {"compound_id": 3201476, "pref_name": "L-2-AMINO-3-METHYLBUTAN-1-OL", "inchikey": "NWYYWIJOWOLJNR-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3", "smiles": "OCC(N)C(C)C"}, {"compound_id": 3261091, "pref_name": "N-DEMETHYLSPINOSYN D", "inchikey": "XZDDTAKXLUVBPD-RVTZKUCMSA-N", "inchi": "InChI=1S/C41H65NO10/c1-10-25-12-11-13-34(52-36-15-14-33(42-6)23(4)48-36)22(3)37(44)32-19-30-28(31(32)20-35(43)50-25)16-21(2)27-17-26(18-29(27)30)51-41-40(47-9)39(46-8)38(45-7)24(5)49-41/h16,19,22-31,33-34,36,38-42H,10-15,17-18,20H2,1-9H3/t22-,23-,24+,25+,26-,27+,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1", "smiles": "CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](NC)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(C)=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC"}, {"compound_id": 3454773, "pref_name": "7-(2,6-DIETHYL-4-METHYLPHENYL)-3-ETHYLDIHYDROPYRAZOLO[1,2-C][1,3,4]OXADIAZINE-6,8(1H,7H)-DIONE", "inchikey": "OMTMWMAYFJRXBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2O3/c1-5-13-8-12(4)9-14(6-2)16(13)17-18(22)20-10-15(7-3)24-11-21(20)19(17)23/h8-9,15,17H,5-7,10-11H2,1-4H3", "smiles": "CCC1CN2N(CO1)C(=O)C(C2=O)c3c(CC)cc(C)cc3CC"}, {"compound_id": 3437669, "pref_name": "1-[2-(4-ETHOXYCARBONYLPIPERAZINE-1-YL)ACETYL]-3,5-DIMETHYL-2,6-BIS(P-METHOXYPHENYL)PIPERIDIN-4-ONE", "inchikey": "REZPBMNJSHGDSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H39N3O6/c1-6-39-30(36)32-17-15-31(16-18-32)19-26(34)33-27(22-7-11-24(37-4)12-8-22)20(2)29(35)21(3)28(33)23-9-13-25(38-5)14-10-23/h7-14,20-21,27-28H,6,15-19H2,1-5H3", "smiles": "CCOC(=O)N1CCN(CC(=O)N2C(C(C)C(=O)C(C)C2c3ccc(OC)cc3)c4ccc(OC)cc4)CC1"}, {"compound_id": 3430131, "pref_name": "COENZYME Q4", "inchikey": "XGCJRRDNIMSYNC-INVBOZNNSA-N", "inchi": "InChI=1S/C29H42O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h12,14,16,18H,9-11,13,15,17,19H2,1-8H3/b21-14+,22-16+,23-18+", "smiles": "COC1=C(OC)C(=O)C(=C(C)C1=O)C\\C=C(/C)\\CC\\C=C(/C)\\CC\\C=C(/C)\\CCC=C(C)C"}, {"compound_id": 3454723, "pref_name": "5-ETHYL-5-METHYL-2-(METHYL(PHENYL)AMINO)THIAZOL-4(5H)-ONE", "inchikey": "LQMITHOQHFLBNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2OS/c1-4-13(2)11(16)14-12(17-13)15(3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3", "smiles": "CCC1(C)SC(=NC1=O)N(C)c2ccccc2"}, {"compound_id": 3246315, "pref_name": "PROPANOIC ACID, 3-CHLORO-, ETHYL ESTER", "inchikey": "ZCLGVXACCAZJOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3", "smiles": "CCOC(=O)CCCl"}, {"compound_id": 3227320, "pref_name": "1-NAPHTHALENESULFONIC ACID, 6-DIAZO-5,6-DIHYDRO-5-OXO-, 4-BENZOYL-1,3-PHENYLENE ESTER", "inchikey": "RVUFIAZZLHJNJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H18N4O9S2/c34-36-26-16-14-21-23(32(26)39)8-4-10-29(21)47(41,42)45-20-12-13-25(31(38)19-6-2-1-3-7-19)28(18-20)46-48(43,44)30-11-5-9-24-22(30)15-17-27(37-35)33(24)40/h1-18H", "smiles": "[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)Oc2cc(OS(=O)(=O)c3cccc4c3C=CC(=[N+]=[N-])C4=O)c(cc2)C(=O)c2ccccc2)C1=O"}, {"compound_id": 3429888, "pref_name": "(2E)-2-{5-BROMO-2-[(4-CHLOROBENZYL)OXY]BENZYLIDENE}HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "GIUBSOFBEXFZNZ-DNTJNYDQSA-N", "inchi": "InChI=1S/C15H14BrClN4O/c16-12-3-6-14(11(7-12)8-20-21-15(18)19)22-9-10-1-4-13(17)5-2-10/h1-8H,9H2,(H4,18,19,21)/b20-8+", "smiles": "NC(=N)N\\N=C\\c1cc(Br)ccc1OCc2ccc(Cl)cc2"}, {"compound_id": 3427905, "pref_name": "METHYL 1-(2,6-DICHLOROPHENYL)-2-OXO-5-PHENYL-1,2,3,4-TETRAHYDROQUINAZOLINE-7-CARBOXYLATE ", "inchikey": "OHNWAUSLBMNJIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16Cl2N2O3/c1-29-21(27)14-10-15(13-6-3-2-4-7-13)16-12-25-22(28)26(19(16)11-14)20-17(23)8-5-9-18(20)24/h2-11H,12H2,1H3,(H,25,28)", "smiles": "COC(=O)c1cc2N(C(=O)NCc2c(c1)c3ccccc3)c4c(Cl)cccc4Cl"}, {"compound_id": 3215243, "pref_name": "2-CYCLOPENTEN-1-ONE, 3-METHYL-2-(1-METHYLETHYL)-", "inchikey": "MZTOBWCRJYWMLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-6(2)9-7(3)4-5-8(9)10/h6H,4-5H2,1-3H3", "smiles": "CC(C)C1=C(C)CCC1=O"}, {"compound_id": 3200156, "pref_name": "(OXYDIETHYLENE)BIS[BIS(2-HYDROXYETHYL)SULPHONIUM] BIS(TOLUENE-P-SULPHONATE)", "inchikey": "CHSPKBBITUDSCJ-UHFFFAOYSA-L", "inchi": "InChI=1/C12H28O5S2.2C7H8O3S/c13-1-7-18(8-2-14)11-5-17-6-12-19(9-3-15)10-4-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h13-16H,1-12H2;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.O=S(=O)([O-])C1=CC=C(C=C1)C.OCC[S+](CCO)CCOCC[S+](CCO)CCO"}, {"compound_id": 3221381, "pref_name": "3-HYDROXY-2,3-DIPHENYLPROPIONIC ACID", "inchikey": "SHLDFCNQGMQVSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O3/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14,16H,(H,17,18)", "smiles": "O=C(O)C(C=1C=CC=CC1)C(O)C=2C=CC=CC2"}, {"compound_id": 3436154, "pref_name": "3-(5-METHOXYBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE ", "inchikey": "IMFQLRJEQYJKQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15N3O2S/c1-27-15-11-12-19-18(13-15)24-22(28-19)25-20(14-7-3-2-4-8-14)23-17-10-6-5-9-16(17)21(25)26/h2-13H,1H3", "smiles": "COc1ccc2sc(nc2c1)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 2318633, "pref_name": "TARTRATE", "inchikey": "FEWJPZIEWOKRBE-JCYAYHJZSA-N", "inchi": "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1", "smiles": "O=C(O)[C@H](O)[C@@H](O)C(=O)O"}, {"compound_id": 3247555, "pref_name": "BIS[2,4,6-TRIS(1-PHENYLETHYL)PHENYL] HYDROGEN PHOSPHATE", "inchikey": "ZAAULMRZYFHALK-UHFFFAOYSA-N", "inchi": "InChI=1/C60H59O4P/c1-41(47-25-13-7-14-26-47)53-37-55(43(3)49-29-17-9-18-30-49)59(56(38-53)44(4)50-31-19-10-20-32-50)63-65(61,62)64-60-57(45(5)51-33-21-11-22-34-51)39-54(42(2)48-27-15-8-16-28-48)40-58(60)46(6)52-35-23-12-24-36-52/h7-46H,1-6H3,(H,61,62)", "smiles": "O=P(O)(OC=1C(=CC(=CC1C(C=2C=CC=CC2)C)C(C=3C=CC=CC3)C)C(C=4C=CC=CC4)C)OC=5C(=CC(=CC5C(C=6C=CC=CC6)C)C(C=7C=CC=CC7)C)C(C=8C=CC=CC8)C"}, {"compound_id": 3243844, "pref_name": "CICLOPROFEN", "inchikey": "LRXFKKPEBXIPMW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14O2/c1-10(16(17)18)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,10H,9H2,1H3,(H,17,18)", "smiles": "O=C(O)C(C1=CC=C2C=3C=CC=CC3CC2=C1)C"}, {"compound_id": 3440690, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-5-[3-METHYL-4-(4-TRIFLUOROMETHOXYPHENYL)THIOPHEN-2-YL]-1H-[1,2,4]TRIAZOLE", "inchikey": "GWRFLBBBWLXCFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14ClF4N3OS/c1-11-14(12-6-8-13(9-7-12)30-21(24,25)26)10-31-18(11)20-27-19(28-29(20)2)17-15(22)4-3-5-16(17)23/h3-10H,1-2H3", "smiles": "Cc1c(csc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(OC(F)(F)F)cc4"}, {"compound_id": 3440627, "pref_name": "6-METHOXY-1H-PHENALEN-1-ONE", "inchikey": "GERKERNYWVDYCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2/c1-16-13-8-6-9-5-7-12(15)10-3-2-4-11(13)14(9)10/h2-8H,1H3", "smiles": "COc1ccc2C=CC(=O)c3cccc1c23"}, {"compound_id": 3198304, "pref_name": "2-NITROFLUORENE", "inchikey": "XFOHWECQTFIEIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2", "smiles": "[O-][N+](=O)c1ccc2c(Cc3c2cccc3)c1"}, {"compound_id": 3206997, "pref_name": "5-AMINO-2,4-DI-TERT-BUTYLPHENYL METHYL CARBONATE", "inchikey": "NEMQZDZEKFZZJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO3/c1-15(2,3)10-8-11(16(4,5)6)13(9-12(10)17)20-14(18)19-7/h8-9H,17H2,1-7H3", "smiles": "COC(=O)Oc1cc(N)c(cc1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3219997, "pref_name": "METHIOCARB SULFOXIDE", "inchikey": "FNCMBMZOZQAWJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)", "smiles": "O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC"}, {"compound_id": 3213541, "pref_name": "PYRIMIDINE, 1,4,5,6-TETRAHYDRO-1,2-DIMETHYL-", "inchikey": "ZFDWWDZLRKHULH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2/c1-6-7-4-3-5-8(6)2/h3-5H2,1-2H3", "smiles": "CN1CCCN=C1C"}, {"compound_id": 3222066, "pref_name": "(3\u00df,5\u00df,16\u00df)-3-[(6-DEOXY-3-O-METHYL-D-GALACTOPYRANOSYL)OXY]-14,16-DIHYDROXYCARD-20(22)-ENOLIDE", "inchikey": "CPFNIKYEDJFRAT-VWPHWFBBSA-N", "inchi": "InChI=1/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3", "smiles": "O=C1OCC(=C1)C2C(O)CC3(O)C4CCC5CC(OC6OC(C)C(O)C(OC)C6O)CCC5(C)C4CCC23C"}, {"compound_id": 3258203, "pref_name": "GIBBERELLIN A7", "inchikey": "SEEGHKWOBVVBTQ-NFMPGMCNSA-N", "inchi": "InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1", "smiles": "O=C(O)C5C21CC(C(=C)C1)CCC2C34OC(=O)C(C)(C(O)/C=C/3)C45"}, {"compound_id": 3196196, "pref_name": "NORCLOMIPRAMINE", "inchikey": "VPIXQGUBUKFLRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3", "smiles": "CNCCCN1c2ccccc2CCc2ccc(Cl)cc12"}, {"compound_id": 3216417, "pref_name": "BENZOIC ACID, 4-(DIMETHYLAMINO)-, 2-BUTOXYETHYL ESTER", "inchikey": "PAAVDLDRAZEFGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO3/c1-4-5-10-18-11-12-19-15(17)13-6-8-14(9-7-13)16(2)3/h6-9H,4-5,10-12H2,1-3H3", "smiles": "CCCCOCCOC(=O)c1ccc(cc1)N(C)C"}, {"compound_id": 3236448, "pref_name": "TOLUENE, DIBENZYL DERIVATIVE", "inchikey": "PKQYSCBUFZOAPE-UHFFFAOYSA-N", "inchi": "InChI=1/C21H20/c1-17-9-8-14-20(15-18-10-4-2-5-11-18)21(17)16-19-12-6-3-7-13-19/h2-14H,15-16H2,1H3", "smiles": "C=1C=CC(=CC1)CC=2C=CC=C(C2CC=3C=CC=CC3)C"}, {"compound_id": 3443020, "pref_name": "-N-(N'-CYANO-N-(4-CYANOPHENETHYL)CARBAMIMIDOYL)-2-(2,6-DICHLOROPHENYL)-N'-PHENYLACETIMIDAMIDE", "inchikey": "DPXOLGQUIRICEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl2N6/c26-22-7-4-8-23(27)21(22)15-24(32-20-5-2-1-3-6-20)33-25(31-17-29)30-14-13-18-9-11-19(16-28)12-10-18/h1-12H,13-15H2,(H2,30,31,32,33)", "smiles": "Clc1cccc(Cl)c1C\\C(=N\\c2ccccc2)\\N\\C(=N\\C#N)\\NCCc3ccc(cc3)C#N"}, {"compound_id": 3193224, "pref_name": "6-AMINO-2-METHYL-5-NITROSO-1H-PYRIMIDIN-4-ONE", "inchikey": "DRDJDNORXOOBHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N4O2/c1-2-7-4(6)3(9-11)5(10)8-2/h1H3,(H3,6,7,8,10)", "smiles": "Cc1nc(=O)c(N=O)c(N)[nH]1"}, {"compound_id": 3240225, "pref_name": "2-(DIMETHYL(3-OCTANAMIDOPROPYL)AMMONIO)ACETATE", "inchikey": "SUZKAIPUWCLPCH-UHFFFAOYSA-N", "smiles": "CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]"}, {"compound_id": 2324898, "pref_name": "SPH-3127", "inchikey": "GRTDDIZIUSADLD-CRAIPNDOSA-N", "inchi": "InChI=1S/C22H32N6O4/c1-14-5-8-17-19(26-27(20(17)25-14)11-4-9-24-22(30)31-3)15(2)28(16-6-7-16)21(29)18-13-23-10-12-32-18/h5,8,15-16,18,23H,4,6-7,9-13H2,1-3H3,(H,24,30)/t15-,18-/m1/s1", "smiles": "COC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)nc21"}, {"compound_id": 3431221, "pref_name": "4-(3-(4-METHOXYPHENYL)-1H-INDOL-2-YL)BENZENESULFONAMIDE ", "inchikey": "XUIMZWHJUVXRFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N2O3S/c1-26-16-10-6-14(7-11-16)20-18-4-2-3-5-19(18)23-21(20)15-8-12-17(13-9-15)27(22,24)25/h2-13,23H,1H3,(H2,22,24,25)", "smiles": "COc1ccc(cc1)c2c([nH]c3ccccc23)c4ccc(cc4)S(=O)(=O)N"}, {"compound_id": 3452633, "pref_name": "N'-(THIOPHENE-2-YLMETHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "MYVPUKDGKWQNDA-YIXHJXPBSA-N", "inchi": "InChI=1S/C9H5F3N4OS2/c10-9(11,12)7-6(19-16-14-7)8(17)15-13-4-5-2-1-3-18-5/h1-4H,(H,15,17)/b13-4+", "smiles": "FC(F)(F)c1nnsc1C(=O)N\\N=C\\c2cccs2"}, {"compound_id": 3250976, "pref_name": "1-OCTADECYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "SMCUEMZWAQLBET-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20(24)22-21(23)25/h2-19H2,1H3,(H,22,24,25)", "smiles": "CCCCCCCCCCCCCCCCCCN1CC(=O)NC1=O"}, {"compound_id": 3220484, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 4-METHYL- (9CI)", "inchikey": "PSGQCCSGKGJLRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3", "smiles": "CC1=CC(=O)OC2=CC=CC=C12"}, {"compound_id": 3427963, "pref_name": "(2R,3R,4S,5R)-2-(4-AMINO-5-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "WUHZZVWKGCJQHU-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H13ClN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1", "smiles": "Nc1ncnc2c1c(Cl)cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O"}, {"compound_id": 3262322, "pref_name": "SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 6'-(DIETHYLAMINO)-3'-METHYL-2'-(PHENYLAMINO)-", "inchikey": "WQFYAGVHZYFXDO-UHFFFAOYNA-N", "inchi": "InChI=1S/C31H28N2O3/c1-4-33(5-2)22-15-16-25-29(18-22)35-28-17-20(3)27(32-21-11-7-6-8-12-21)19-26(28)31(25)24-14-10-9-13-23(24)30(34)36-31/h6-19,32H,4-5H2,1-3H3/t31-/m1/s1", "smiles": "CCN(CC)c1cc2c(cc1)C1(OC(=O)c3ccccc13)c1c(O2)cc(C)c(Nc2ccccc2)c1"}, {"compound_id": 3216036, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-ETHOXY-", "inchikey": "VETJRGXWDLHERN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c1-2-17-15-9-7-14(8-10-15)13-5-3-12(11-16)4-6-13/h3-10H,2H2,1H3", "smiles": "CCOc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3258131, "pref_name": "OLEOYL IMIDAZOLINE", "inchikey": "QULUVEPNTKJBMR-KTKRTIGZSA-N", "inchi": "InChI=1S/C21H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20-23-21/h9-10H,2-8,11-20H2,1H3,(H,22,23)/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCCC1=NCCN1"}, {"compound_id": 3122989, "pref_name": "KIO-301", "inchikey": "XJSTVCBWJAUVAR-UHFFFAOYSA-O", "inchi": "InChI=1S/C29H37N5O/c1-5-33(22-24-12-10-9-11-13-24)28-20-18-27(19-21-28)32-31-26-16-14-25(15-17-26)30-29(35)23-34(6-2,7-3)8-4/h9-21H,5-8,22-23H2,1-4H3/p+1", "smiles": "CCN(Cc1ccccc1)c1ccc(/N=N/c2ccc(NC(=O)C[N+](CC)(CC)CC)cc2)cc1"}, {"compound_id": 3203043, "pref_name": "ETHANONE, 1-(2,5-DIMETHOXYPHENYL)-", "inchikey": "FAXUIYJKGGUCBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7(11)9-6-8(12-2)4-5-10(9)13-3/h4-6H,1-3H3", "smiles": "COc1cc(C(=O)C)c(OC)cc1"}, {"compound_id": 3449551, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-P-TOLYL-4,5-DIHYDROOXAZOLE", "inchikey": "FOVUAXCCOQFIFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F2NO/c1-10-5-7-11(8-6-10)14-9-20-16(19-14)15-12(17)3-2-4-13(15)18/h2-8,14H,9H2,1H3", "smiles": "Cc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3241564, "pref_name": "2-IODO-4-METHYLANILINE", "inchikey": "AJTUKWIQLKKRHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8IN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3", "smiles": "Cc1ccc(N)c(I)c1"}, {"compound_id": 2321076, "pref_name": "DOXACURIUM", "inchikey": "GBLRQXKSCRCLBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2", "smiles": "COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC"}, {"compound_id": 3460354, "pref_name": "2,5-DIMETHYL-3-N-PHENYLTHIOCARBAMOYLAMINO-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "PPCUVIQEWNPTSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N5O2S2/c1-8-11-14(25-12(8)13(17)22)18-9(2)21(15(11)23)20-16(24)19-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,17,22)(H2,19,20,24)", "smiles": "CC1=Nc2sc(C(=O)N)c(C)c2C(=O)N1NC(=S)Nc3ccccc3"}, {"compound_id": 3447827, "pref_name": "N-[2-METHYL-4-(3-PHENOXYPHENYL)-3-OXOPENTANOYL]-2-PYRROLINE", "inchikey": "RYJCZASYVDPJHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO3/c1-16(21(24)17(2)22(25)23-13-6-7-14-23)18-9-8-12-20(15-18)26-19-10-4-3-5-11-19/h3-6,8-13,15-17H,7,14H2,1-2H3", "smiles": "CC(C(=O)C(C)c1cccc(Oc2ccccc2)c1)C(=O)N3CCC=C3"}, {"compound_id": 3437402, "pref_name": "2-(3-((4-METHOXYBENZO[D][1,3]DIOXOL-5-YL)METHYLENE)-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "LSXODYYESOWDFP-RIYZIHGNSA-N", "inchi": "InChI=1S/C21H19NO6/c1-12-4-3-5-15-18(12)22(10-17(23)24)9-14(19(15)25)8-13-6-7-16-21(20(13)26-2)28-11-27-16/h3-8H,9-11H2,1-2H3,(H,23,24)/b14-8+", "smiles": "COc1c(\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O)ccc4OCOc14"}, {"compound_id": 3245162, "pref_name": "PHENYLALANINOL", "inchikey": "STVVMTBJNDTZBF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2", "smiles": "NC(CO)Cc1ccccc1"}, {"compound_id": 3445184, "pref_name": "6-(3-(DIETHYLAMINO)-2-HYDROXYPROPYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "HHUAJPHFSQQJLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O3S2/c1-3-14(4-2)7-9(16)8-15-12(17)10-11(13(15)18)20-6-5-19-10/h9,16H,3-8H2,1-2H3", "smiles": "CCN(CC)CC(O)CN1C(=O)C2=C(SCCS2)C1=O"}, {"compound_id": 3258780, "pref_name": "(E)-2-(2-METHYLPROPYLIDENE)HEXANAL", "inchikey": "BCKIEFFJHXOMBQ-JXMROGBWSA-N", "inchi": "InChI=1/C10H18O/c1-4-5-6-10(8-11)7-9(2)3/h7-9H,4-6H2,1-3H3", "smiles": "O=CC(=CC(C)C)CCCC"}, {"compound_id": 3207847, "pref_name": "CROTONOYL CHLORIDE", "inchikey": "RJUIDDKTATZJFE-NSCUHMNNSA-N", "inchi": "InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3/b3-2+", "smiles": "C/C=C/C(Cl)=O"}, {"compound_id": 3196596, "pref_name": "DIETHYL (Z,Z)-3,3'-THIOBISACRYLATE", "inchikey": "WXIVZEGISIHXKT-SFECMWDFSA-N", "inchi": "InChI=1/C10H14O4S/c1-3-13-9(11)5-7-15-8-6-10(12)14-4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCOC(=O)C=C/SC=C/C(=O)OCC"}, {"compound_id": 3449710, "pref_name": "METHYL 2-((1-(2,4-DICHLORO-5-(ETHYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL(METHOXY)CARBAMATE", "inchikey": "ZKNINQKHGPSIMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23Cl2N5O6S/c1-5-35(31,32)25-17-11-19(16(23)10-15(17)22)27-20(29)26(13(2)24-27)12-14-8-6-7-9-18(14)28(34-4)21(30)33-3/h6-11,25H,5,12H2,1-4H3", "smiles": "CCS(=O)(=O)Nc1cc(N2N=C(C)N(Cc3ccccc3N(OC)C(=O)OC)C2=O)c(Cl)cc1Cl"}, {"compound_id": 3247731, "pref_name": "N2-(2,4-DINITROPHENYL)-L-ARGININE", "inchikey": "GZJXZYUXRVBOAH-VIFPVBQESA-N", "inchi": "InChI=1/C12H16N6O6/c13-12(14)15-5-1-2-9(11(19)20)16-8-4-3-7(17(21)22)6-10(8)18(23)24/h3-4,6,9,16H,1-2,5H2,(H,19,20)(H4,13,14,15)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCCNC(=N)N"}, {"compound_id": 3459601, "pref_name": "(2S,4R,4AR,8S,8AR)-4,7-DIMETHYL-2-(2,4,5-TRIMETHOXYPHENYL)-3,4,4A,5,8,8A-HEXAHYDRO-2H-4,8-EPOXYCHROMENE", "inchikey": "VMBRUTOBROYXFU-ZGIXDULVSA-N", "inchi": "InChI=1S/C20H26O5/c1-11-6-7-13-18-17(11)25-20(13,2)10-16(24-18)12-8-14(21-3)19(23-5)15(9-12)22-4/h6,8-9,13,16-18H,7,10H2,1-5H3/t13-,16+,17+,18-,20-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2C[C@@]3(C)O[C@@H]4[C@H](O2)[C@H]3CC=C4C"}, {"compound_id": 3459512, "pref_name": "2-METHYL-N6-(4-(METHYLTHIO)-6-(QUINOLIN-6-YLAMINO)-1,3,5-TRIAZIN-2-YL)QUINOLINE-4,6-DIAMINE", "inchikey": "FSDMZYVXFIAFTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N8S/c1-13-10-18(24)17-12-16(6-8-20(17)26-13)28-22-29-21(30-23(31-22)32-2)27-15-5-7-19-14(11-15)4-3-9-25-19/h3-12H,1-2H3,(H2,24,26)(H2,27,28,29,30,31)", "smiles": "CSc1nc(Nc2ccc3ncccc3c2)nc(Nc4ccc5nc(C)cc(N)c5c4)n1"}, {"compound_id": 3193211, "pref_name": "11ALPHA-HYDROXYPROGESTERONE", "inchikey": "BFZHCUBIASXHPK-QJSKAATBSA-N", "inchi": "InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1", "smiles": "CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C"}, {"compound_id": 3458376, "pref_name": "4-[6-(4-METHOXYPHENYL)-3-PHENYL-4-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "LAJJSAAZARPMIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19F3N4O3S/c1-36-19-11-7-16(8-12-19)22-15-21(26(27,28)29)23-24(17-5-3-2-4-6-17)32-33(25(23)31-22)18-9-13-20(14-10-18)37(30,34)35/h2-15H,1H3,(H2,30,34,35)", "smiles": "COc1ccc(cc1)c2cc(c3c(nn(c4ccc(cc4)S(=O)(=O)N)c3n2)c5ccccc5)C(F)(F)F"}, {"compound_id": 3215546, "pref_name": "TRIS[2-(OCTADEC-9-ENOYLOXY)ETHYL]AMMONIUM ACETATE", "inchikey": "DJCHKVHHWCAHEH-UHFFFAOYSA-N", "inchi": "InChI=1/C60H111NO6.C2H4O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)65-55-52-61(53-56-66-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-57-67-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-2(3)4/h25-30H,4-24,31-57H2,1-3H3;1H3,(H,3,4)", "smiles": "O=C([O-])C.O=C(OCC[NH+](CCOC(=O)CCCCCCCC=CCCCCCCCC)CCOC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3220721, "pref_name": "1,3-DICHLORO-5-(TRIFLUOROMETHYL)BENZENE", "inchikey": "PCMPDUPKYRRIIP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H", "smiles": "FC(F)(F)C=1C=C(Cl)C=C(Cl)C1"}, {"compound_id": 3228169, "pref_name": "SPHONDIN", "inchikey": "DLCJNIBLOSKIQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3", "smiles": "COC1=C2OC=CC2=C2OC(=O)C=CC2=C1"}, {"compound_id": 3261800, "pref_name": "HOE 825", "inchikey": "RQBSKKBNALPMSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40N6O7S/c32-23(16-21-9-11-22(39)12-10-21)28(41)36-24(8-4-5-14-33-19-38)29(42)34-18-27(40)35-26(17-20-6-2-1-3-7-20)30(43)37-25-13-15-45-31(25)44/h1-3,6-7,9-12,19,23-26,39H,4-5,8,13-18,32H2,(H,33,38)(H,34,42)(H,35,40)(H,36,41)(H,37,43)", "smiles": "NC(Cc1ccc(O)cc1)C(=O)NC(CCCCNC=O)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC3CCSC3=O"}, {"compound_id": 3209037, "pref_name": "METHANESULFONYL CHLORIDE, CHLORO-", "inchikey": "KQDDQXNVESLJNO-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2Cl2O2S/c2-1-6(3,4)5/h1H2", "smiles": "ClCS(=O)(=O)Cl"}, {"compound_id": 3430782, "pref_name": "7-(4-(2-(DIMETHYLAMINO)ETHYL)PHENYL)-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "VSUFEXGSHZCMGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O/c1-27(2)12-11-16-7-9-18(10-8-16)28-14-20(17-5-4-6-19(13-17)29-3)21-22(24)25-15-26-23(21)28/h4-10,13-15H,11-12H2,1-3H3,(H2,24,25,26)", "smiles": "COc1cccc(c1)c2cn(c3ccc(CCN(C)C)cc3)c4ncnc(N)c24"}, {"compound_id": 3453609, "pref_name": "N-(3-METHOXYBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "OGKVSUDCEIQDFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O2/c1-14-10-4-2-3-9(7-10)8-13-11-12-5-6-15-11/h2-4,7H,5-6,8H2,1H3,(H,12,13)", "smiles": "COc1cccc(CNC2=NCCO2)c1"}, {"compound_id": 3433073, "pref_name": "N-(4-(5-TERT-BUTYL-4,5-DIHYDROISOXAZOL-3-YL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "WPVNXSJCNZHDDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21F2N3O3/c1-21(2,3)17-11-16(26-29-17)12-7-9-13(10-8-12)24-20(28)25-19(27)18-14(22)5-4-6-15(18)23/h4-10,17H,11H2,1-3H3,(H2,24,25,27,28)", "smiles": "CC(C)(C)C1CC(=NO1)c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2"}, {"compound_id": 3232949, "pref_name": "2-ETHYL-6-METHOXYPYRAZINE", "inchikey": "ROWQNTVAFQMDSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O/c1-3-6-4-8-5-7(9-6)10-2/h4-5H,3H2,1-2H3", "smiles": "CCC1=CN=CC(=N1)OC"}, {"compound_id": 3231281, "pref_name": "2-CHLORO-1-[(4-FLUOROPHENYL)METHYL]-1H-BENZIMIDAZOLE", "inchikey": "PGXALMVNIRPELS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10ClFN2/c15-14-17-12-3-1-2-4-13(12)18(14)9-10-5-7-11(16)8-6-10/h1-8H,9H2", "smiles": "FC1=CC=C(C=C1)CN2C(Cl)=NC=3C=CC=CC32"}, {"compound_id": 3449618, "pref_name": "(S)-6-CHLORO-N2-(PENTAN-3-YL)-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "GWBKHJNYFUKBAP-NSHDSACASA-N", "inchi": "InChI=1S/C16H22ClN5/c1-4-13(5-2)19-16-21-14(17)20-15(22-16)18-11(3)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3,(H2,18,19,20,21,22)/t11-/m0/s1", "smiles": "CCC(CC)Nc1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1"}, {"compound_id": 3456326, "pref_name": "(E)-2-(2-METHOXY-6-PHENOXYPHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "GLJYKDBEPGXKRM-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H18N2O4/c1-18-17(20)16(19-22-3)15-13(21-2)10-7-11-14(15)23-12-8-5-4-6-9-12/h4-11H,1-3H3,(H,18,20)/b19-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1c(OC)cccc1Oc2ccccc2"}, {"compound_id": 3434702, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((3-(4-FLUOROPHENYL)-1,2,4-OXADIAZOL-5-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "LRWATZSWWNAMQM-SAPNQHFASA-N", "inchi": "InChI=1S/C18H19FN4O4S/c1-3-25-8-9-26-18(24)14(10-20)17(28-2)21-11-15-22-16(23-27-15)12-4-6-13(19)7-5-12/h4-7,21H,3,8-9,11H2,1-2H3/b17-14+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(n1)c2ccc(F)cc2)\\SC)\\C#N"}, {"compound_id": 3260195, "pref_name": "N-D-GLUCONOYL-L-CYSTEINE", "inchikey": "CRUSWOCJZFSQPD-CXNFULCWSA-N", "inchi": "InChI=1S/C9H17NO8S/c11-1-4(12)5(13)6(14)7(15)8(16)10-3(2-19)9(17)18/h3-7,11-15,19H,1-2H2,(H,10,16)(H,17,18)/t3-,4+,5+,6-,7+/m0/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)N[C@@H](CS)C(O)=O"}, {"compound_id": 3216834, "pref_name": "LEWIS X TRISACCHARIDE", "inchikey": "ZAFUNKXZZPSTLA-MBKDEEHCSA-N", "inchi": "InChI=1S/C20H35NO15/c1-6-11(27)13(29)15(31)19(33-6)35-17(8(3-22)21-7(2)25)18(9(26)4-23)36-20-16(32)14(30)12(28)10(5-24)34-20/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3234468, "pref_name": "2-BUTANONE, 3-CHLORO-", "inchikey": "OIMRLHCSLQUXLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO/c1-3(5)4(2)6/h3H,1-2H3", "smiles": "CC(Cl)C(C)=O"}, {"compound_id": 3212903, "pref_name": "PTEROIC ACID", "inchikey": "JOAQINSXLLMRCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)", "smiles": "Nc1nc2ncc(CNc3ccc(cc3)C(=O)O)nc2c(=O)[nH]1"}, {"compound_id": 3230333, "pref_name": "N,N-DIBUTYL-2-ETHYLHEXYLAMINE", "inchikey": "HVKQOPBXSVRTFF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H35N/c1-5-9-12-16(8-4)15-17(13-10-6-2)14-11-7-3/h16H,5-15H2,1-4H3", "smiles": "N(CCCC)(CCCC)CC(CC)CCCC"}, {"compound_id": 3220785, "pref_name": "[[4-(2-HYDROXYETHOXY)-3-METHOXYPHENYL]METHYLENE]MALONIC ACID", "inchikey": "GQCJZJRQPUJBML-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14O7/c1-19-11-7-8(2-3-10(11)20-5-4-14)6-9(12(15)16)13(17)18/h2-3,6-7,14H,4-5H2,1H3,(H,15,16)(H,17,18)", "smiles": "O=C(O)C(=CC1=CC=C(OCCO)C(OC)=C1)C(=O)O"}, {"compound_id": 3219335, "pref_name": "3-[BIS(2-HYDROXYETHYL)AMINO]-2-HYDROXYPROPANESULPHONIC ACID", "inchikey": "XCBLFURAFHFFJF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)", "smiles": "O=S(=O)(O)CC(O)CN(CCO)CCO"}, {"compound_id": 3441433, "pref_name": "(N,N',N,N')-N,N'-(3,3'-(3,3'-OXYBIS(PROPANE-3,1-DIYL))BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "AAWRCBWYNSEVTD-HONQWNAWSA-N", "inchi": "InChI=1S/C24H30Cl2N10O5/c25-21-5-3-19(15-27-21)17-33-11-9-31(23(33)29-35(37)38)7-1-13-41-14-2-8-32-10-12-34(24(32)30-36(39)40)18-20-4-6-22(26)28-16-20/h3-6,15-16H,1-2,7-14,17-18H2/b29-23-,30-24-", "smiles": "[O-][N+](=O)\\N=C/1\\N(CCCOCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N\\[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3455510, "pref_name": "2,3-(METHYLENEDIOXY)PHENYL[4-(TRIFLUOROMETHYL)-PYRIDIN-3-YL]METHYL N,N-DIMETHYLCARBAMATE", "inchikey": "OGQJQLHVKOXORV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F3N2O4/c1-22(2)16(23)26-14(10-4-3-5-13-15(10)25-9-24-13)11-8-21-7-6-12(11)17(18,19)20/h3-8,14H,9H2,1-2H3", "smiles": "CN(C)C(=O)OC(c1cccc2OCOc12)c3cnccc3C(F)(F)F"}, {"compound_id": 3427121, "pref_name": "HINOKITIOL", "inchikey": "FUWUEFKEXZQKKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)", "smiles": "CC(C)C1=CC=CC(=O)C(=C1)O"}, {"compound_id": 3200720, "pref_name": "BENZENEACETIC ACID, 2,4-DIHYDROXY-.ALPHA.-OXO-, METHYL ESTER", "inchikey": "DTTXYTFSERGEPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O5/c1-14-9(13)8(12)6-3-2-5(10)4-7(6)11/h2-4,10-11H,1H3", "smiles": "COC(=O)C(=O)c1c(O)cc(O)cc1"}, {"compound_id": 2319647, "pref_name": "INDIGOTINDISULFONATE", "inchikey": "CFZXDJWFRVEWSR-BUHFOSPRSA-N", "inchi": "InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/b14-13+", "smiles": "O=C1/C(=C2\\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21"}, {"compound_id": 3451077, "pref_name": "N-(3-METHOXYBENZYL)DODECANAMIDE", "inchikey": "MKCCGMTUALEPFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33NO2/c1-3-4-5-6-7-8-9-10-11-15-20(22)21-17-18-13-12-14-19(16-18)23-2/h12-14,16H,3-11,15,17H2,1-2H3,(H,21,22)", "smiles": "CCCCCCCCCCCC(=O)NCc1cccc(OC)c1"}, {"compound_id": 3245037, "pref_name": "TRAMADOL MET 16 -439", "inchikey": "CCAXMZMXKGWCIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H33NO8/c1-23(2)12-14-7-4-5-10-22(14,13-8-6-9-15(11-13)29-3)31-21-18(26)16(24)17(25)19(30-21)20(27)28/h6,8-9,11,14,16-19,21,24-26H,4-5,7,10,12H2,1-3H3,(H,27,28)", "smiles": "C1(C(CN(C)C)CCCC1)(OC3OC(C(O)=O)C(O)C(O)C3O)c2cc(OC)ccc2"}, {"compound_id": 3237784, "pref_name": "1,3,6,8-TETRAZECINE-2,7-DIONE, OCTAHYDRO-1,3-BIS(2-HYDROXYETHYL)-6,8-BIS(1-OXOOCTADECYL)-", "inchikey": "GWDOXPUQJKXPGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H88N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(53)49-37-35-47(39-41-51)45(55)48(40-42-52)36-38-50(46(49)56)44(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-52H,3-42H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N1CCN(CCO)C(=O)N(CCO)CCN(C(=O)CCCCCCCCCCCCCCCCC)C1=O"}, {"compound_id": 3201445, "pref_name": "[4-[[4-[BIS(2-HYDROXYETHYL)AMINO]-O-TOLYL][4-(DIMETHYLAMINO)PHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "NZLQKXXAWCYRFF-UHFFFAOYSA-M", "inchi": "InChI=1/C28H36N3O2.ClH/c1-21-20-26(31(16-18-32)17-19-33)14-15-27(21)28(22-6-10-24(11-7-22)29(2)3)23-8-12-25(13-9-23)30(4)5;/h6-15,20,32-33H,16-19H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3C)N(CCO)CCO"}, {"compound_id": 3200742, "pref_name": "2-HYDROXYETHYL METHYL HYDROGEN PHOSPHATE", "inchikey": "WHRQRNQSZWMIMU-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9O5P/c1-7-9(5,6)8-3-2-4/h4H,2-3H2,1H3,(H,5,6)", "smiles": "O=P(O)(OC)OCCO"}, {"compound_id": 3442337, "pref_name": "OBLONGANOSIDE H", "inchikey": "WCHBFWOEFOZHMK-WRNGJEEHSA-N", "inchi": "InChI=1S/C41H66O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,20,22-34,42-48,50H,9-19H2,1-7H3/t20-,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,37+,38-,39-,40-,41+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O"}, {"compound_id": 3228648, "pref_name": "TRIETAZINE", "inchikey": "HFBWPRKWDIRYNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14)", "smiles": "CCNc1nc(Cl)nc(n1)N(CC)CC"}, {"compound_id": 3220494, "pref_name": "2,5-DIMETHYLTHIOPHEN-3-YL METHYL KETONE", "inchikey": "PUSJAEJRDNPYKM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3", "smiles": "O=C(C=1C=C(SC1C)C)C"}, {"compound_id": 3199499, "pref_name": "ESTRA-1,3,5(10),16-TETRAENE-3,17-DIOL DIACETATE", "inchikey": "KPJNGUPMJAHAND-JBPLPALLSA-N", "inchi": "InChI=1/C22H26O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,9,12,18-20H,4,6,8,10-11H2,1-3H3", "smiles": "O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C(OC(=O)C)=CCC34)C)C"}, {"compound_id": 3255260, "pref_name": "3A,11\u00df,21-TRIHYDROXY-5A-PREGNAN-20-ONE", "inchikey": "RHQQHZQUAMFINJ-NZTKVECHSA-N", "inchi": "InChI=1/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3", "smiles": "C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23"}, {"compound_id": 3201172, "pref_name": "2-(2-PYRIDYLTHIO)BENZOTHIAZOLE", "inchikey": "BGAZQFOCUBDLQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2S2/c1-2-6-10-9(5-1)14-12(15-10)16-11-7-3-4-8-13-11/h1-8H", "smiles": "S(c1nc2c(s1)cccc2)c1ncccc1"}, {"compound_id": 2128441, "pref_name": "TETRODOTOXIN", "inchikey": "CFMYXEVWODSLAX-QOZOJKKESA-N", "inchi": "InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1", "smiles": "NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO"}, {"compound_id": 3255766, "pref_name": "2,3-DIMETHYL-6-NITROBENZOTHIAZOLIUM P-TOLUENESULPHONATE", "inchikey": "QHVZYSIEYHLOJN-UHFFFAOYSA-M", "inchi": "InChI=1/C9H9N2O2S.C7H8O3S/c1-6-10(2)8-4-3-7(11(12)13)5-9(8)14-6;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=[N+]([O-])C=1C=CC2=C(SC(=[N+]2C)C)C1.O=S(=O)([O-])C1=CC=C(C=C1)C"}, {"compound_id": 3434903, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "HGPLPNKXMNZQLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClF3IN2O2/c1-18(2,3)26-17(28)15-11(5-4-6-14(15)24)16(27)25-10-7-8-13(20)12(9-10)19(21,22)23/h4-9H,1-3H3,(H,25,27)(H,26,28)", "smiles": "CC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(Cl)c(c2)C(F)(F)F"}, {"compound_id": 2321462, "pref_name": "ABIVERTINIB MALEATE", "inchikey": "QITOONQVTOGMOJ-IUJXYRIYSA-N", "inchi": "InChI=1S/C26H26FN7O2.C4H4O4.2H2O/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34;5-3(6)1-2-4(7)8;;/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32);1-2H,(H,5,6)(H,7,8);2*1H2/b;2-1-;;", "smiles": "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.O.O.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3221907, "pref_name": "2-METHYLHEXYL ACRYLATE", "inchikey": "LWZNQGJGMBRAII-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-4-6-7-9(3)8-12-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3", "smiles": "O=C(OCC(C)CCCC)C=C"}, {"compound_id": 3217219, "pref_name": "3-CHLORO-4-(CYCLOHEXYLMETHYLAMINO)BENZENEDIAZONIUM TETRACHLOROZINCATE (2:1)", "inchikey": "YPSSQIXQUZVCOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClN3/c1-17(10-5-3-2-4-6-10)11-7-8-13(16-15)12(14)9-11/h7-10H,2-6H2,1H3/q+1", "smiles": "[Cl-].[Cl-].[Cl-].[Cl-].[Zn++].CN(C1CCCCC1)c2ccc([N+]#N)c(Cl)c2.CN(C3CCCCC3)c4ccc([N+]#N)c(Cl)c4"}, {"compound_id": 2319046, "pref_name": "REMINERTANT", "inchikey": "DYLJVOXRWLXDIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)", "smiles": "COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12"}, {"compound_id": 2124616, "pref_name": "METHANTHELINE BROMIDE", "inchikey": "PQMWYJDJHJQZDE-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H26NO3.BrH/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20;/h6-13,20H,4-5,14-15H2,1-3H3;1H/q+1;/p-1", "smiles": "CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.[Br-]"}, {"compound_id": 3226827, "pref_name": "TRILAURIN", "inchikey": "VMPHSYLJUKZBJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC"}, {"compound_id": 3460010, "pref_name": "(2Z,4Z)-8-METHYL-N-P-TOLYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "UVCYZTVHCBOXIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4S/c1-12-3-6-16(7-4-12)21-19-23-20-11-15-10-14-9-13(2)5-8-17(14)22-18(15)24-19/h3-11H,1-2H3,(H,21,23)", "smiles": "Cc1ccc(NC2=NN=Cc3cc4cc(C)ccc4nc3S2)cc1"}, {"compound_id": 3435045, "pref_name": "N-(1-(FURAN-3-YLMETHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "NQAOZOWYVDIWMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O3/c13-12(14)10-8-9-2-3-11(8)5-7-1-4-15-6-7/h1,4,6H,2-3,5H2,(H,9,10)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1Cc2cocc2"}, {"compound_id": 3259440, "pref_name": "BENZOIC ACID, 3-MERCAPTO-", "inchikey": "RSFDFESMVAIVKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)", "smiles": "OC(=O)c1cc(S)ccc1"}, {"compound_id": 3250011, "pref_name": "2,4-DIACETYL-3-OXOGLUTARIC ANHYDRIDE", "inchikey": "DFOQJMGYZIWJOW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18O13/c1-5(19)9(15(25)26)13(23)11(7(3)21)17(29)31-18(30)12(8(4)22)14(24)10(6(2)20)16(27)28/h9-12H,1-4H3,(H,25,26)(H,27,28)", "smiles": "O=C(O)C(C(=O)C)C(=O)C(C(=O)OC(=O)C(C(=O)C)C(=O)C(C(=O)O)C(=O)C)C(=O)C"}, {"compound_id": 3240149, "pref_name": "DIETHYL DIPICOLINATE", "inchikey": "KTOBUCHVPBPHMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-3-15-10(13)8-6-5-7-9(12-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3", "smiles": "CCOC(=O)c1cccc(n1)C(=O)OCC"}, {"compound_id": 3237308, "pref_name": "MONOTRIDECYL PHOSPHATE", "inchikey": "GAJQCIFYLSXSEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16/h2-13H2,1H3,(H2,14,15,16)", "smiles": "CCCCCCCCCCCCCOP(=O)(O)O"}, {"compound_id": 3455512, "pref_name": "3-(4-(2-METHOXYBENZYLIDENE)-3,4-DIHYDRO-2H-PYRROL-5-YL)PYRIDINE", "inchikey": "NJLLIGFQOUQQSZ-SDNWHVSQSA-N", "inchi": "InChI=1S/C17H16N2O/c1-20-16-7-3-2-5-13(16)11-14-8-10-19-17(14)15-6-4-9-18-12-15/h2-7,9,11-12H,8,10H2,1H3/b14-11+", "smiles": "COc1ccccc1\\C=C\\2/CCN=C2c3cccnc3"}, {"compound_id": 3439374, "pref_name": "[4-(4-CHLORO-PHENOXY)-PHENYL]-{1-[5-(2-CHLORO-PHENYL)-FURAN-2-YL]-BUT-3-ENYL}-AMINE", "inchikey": "CBGQDDBJQOKAMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21Cl2NO2/c1-2-5-24(26-17-16-25(31-26)22-6-3-4-7-23(22)28)29-19-10-14-21(15-11-19)30-20-12-8-18(27)9-13-20/h2-4,6-17,24,29H,1,5H2", "smiles": "Clc1ccc(Oc2ccc(NC(CC=C)c3oc(cc3)c4ccccc4Cl)cc2)cc1"}, {"compound_id": 3196861, "pref_name": "SCHEMBL7562446", "inchikey": "ILMMRHUILQOQGP-AWEZNQCLSA-N", "inchi": "InChI=1S/C18H27NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-8,14,20H,9-10H2,1-6H3,(H,19,21)/t14-/m0/s1", "smiles": "CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C[C@H]1C(=NCS1)O"}, {"compound_id": 3211884, "pref_name": "3-MERCAPTOOCTANAL", "inchikey": "CQZARDZYAZYHBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16OS/c1-2-3-4-5-8(10)6-7-9/h7-8,10H,2-6H2,1H3", "smiles": "CCCCCC(CC=O)S"}, {"compound_id": 3440056, "pref_name": "4,5-DIHYDRO-7-PROPOXY-TETRAZOLO[1,5-A]QUINOLINE", "inchikey": "DCNPDTXWJJGHKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O/c1-2-7-17-10-4-5-11-9(8-10)3-6-12-13-14-15-16(11)12/h4-5,8H,2-3,6-7H2,1H3", "smiles": "CCCOc1ccc2c(CCc3nnnn23)c1"}, {"compound_id": 3455929, "pref_name": "(Z)-5-METHYL-2-[(3-METHOXY-4-BENZYLOXYPHENYL)METHYLENE]-4,6-DIMETHOXY-3(2H)-BENZOFURANONE", "inchikey": "DXPHYFWTFXCQPM-QRVIBDJDSA-N", "inchi": "InChI=1S/C26H24O6/c1-16-20(28-2)14-22-24(26(16)30-4)25(27)23(32-22)13-18-10-11-19(21(12-18)29-3)31-15-17-8-6-5-7-9-17/h5-14H,15H2,1-4H3/b23-13-", "smiles": "COc1cc2O\\C(=C/c3ccc(OCc4ccccc4)c(OC)c3)\\C(=O)c2c(OC)c1C"}, {"compound_id": 3206763, "pref_name": "4-AMINO-5-CHLORO-2-METHOXYBENZOIC ACID", "inchikey": "RVEATKYEARPWRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12)", "smiles": "COc1c(cc(Cl)c(N)c1)C(=O)[O-]"}, {"compound_id": 3243554, "pref_name": "ERGOTAMININE", "inchikey": "XCGSFFUVFURLIX-BRMNWJGKSA-N", "inchi": "InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/m0/s1", "smiles": "C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C"}, {"compound_id": 3227372, "pref_name": "SONECLOSAN", "inchikey": "BYNQFCJOHGOKSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H", "smiles": "Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1"}, {"compound_id": 3238079, "pref_name": "BENZENEDIAZONIUM, 5-[(BUTYLAMINO)SULFONYL]-2-METHOXY-", "inchikey": "PDUXJTPGYZCGRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N3O3S/c1-3-4-7-13-18(15,16)9-5-6-11(17-2)10(8-9)14-12/h5-6,8,13H,3-4,7H2,1-2H3/q+1", "smiles": "CCCCNS(=O)(=O)c1ccc(OC)c(c1)[N+]#N"}, {"compound_id": 3198588, "pref_name": "ALVAMELINE", "inchikey": "RNMOMKCRCIRYCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N5/c1-3-14-11-9(10-12-14)8-5-4-6-13(2)7-8/h5H,3-4,6-7H2,1-2H3", "smiles": "CCn1nc(C2=CCCN(C)C2)nn1"}, {"compound_id": 3427446, "pref_name": "1,1,1-TRIFLUORO-3-{[3-(4-ISOPROPYL-3-METHYL-PHENOXY)-PHENYL]-[3-(1,1,2,2-TETRAFLUORO-ETHOXY)-BENZYL]-AMINO}-PROPAN-2-OL ", "inchikey": "WGWSYTYHRXDLLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28F7NO3/c1-17(2)24-11-10-22(12-18(24)3)38-21-8-5-7-20(14-21)36(16-25(37)27(31,32)33)15-19-6-4-9-23(13-19)39-28(34,35)26(29)30/h4-14,17,25-26,37H,15-16H2,1-3H3", "smiles": "CC(C)c1ccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)cc1C"}, {"compound_id": 3446319, "pref_name": "(R)-ETHYL 3-(HEPTYLAMINO)-4-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)BUTANOATE", "inchikey": "NBMDKALKGVTPNQ-MSEHENTLSA-N", "inchi": "InChI=1S/C20H37NO6/c1-6-8-9-10-11-12-21-14(13-15(22)24-7-2)16-17(23-5)18-19(25-16)27-20(3,4)26-18/h14,16-19,21H,6-13H2,1-5H3/t14?,16-,17+,18-,19-/m1/s1", "smiles": "CCCCCCCNC(CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC"}, {"compound_id": 2127809, "pref_name": "PHENAZOPYRIDINE", "inchikey": "QPFYXYFORQJZEC-FOCLMDBBSA-N", "inchi": "InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+", "smiles": "Nc1ccc(/N=N/c2ccccc2)c(N)n1"}, {"compound_id": 3435233, "pref_name": "ETHYL 5-(2-(BENZYLCARBAMOYL)-4-CHLORO-6-METHYLPHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "WJWCOEIQNXOPDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23Cl2N5O4/c1-3-38-27(37)21-14-22(34(33-21)24-20(29)10-7-11-30-24)26(36)32-23-16(2)12-18(28)13-19(23)25(35)31-15-17-8-5-4-6-9-17/h4-14H,3,15H2,1-2H3,(H,31,35)(H,32,36)", "smiles": "CCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NCc3ccccc3)n(n1)c4ncccc4Cl"}, {"compound_id": 3234490, "pref_name": "2,2'-[ETHANE-1,2-DIYLBIS(OXY)]DIETHANAMINE", "inchikey": "IWBOPFCKHIJFMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2", "smiles": "NCCOCCOCCN"}, {"compound_id": 3250051, "pref_name": "TRIPAMIDE", "inchikey": "UHLOVGKIEARANS-HHPMFDKESA-N", "inchi": "InChI=1S/C16H20ClN3O3S/c17-14-4-3-11(6-15(14)24(18,22)23)16(21)19-20-7-12-9-1-2-10(5-9)13(12)8-20/h3-4,6,9-10,12-13H,1-2,5,7-8H2,(H,19,21)(H2,18,22,23)/t9-,10?,12+,13-/m1/s1", "smiles": "N[S](=O)(=O)c1cc(ccc1Cl)C(=O)NN2C[C@H]3[C@@H]4CCC(C4)[C@H]3C2"}, {"compound_id": 3214112, "pref_name": "ISOTIQUIMIDE", "inchikey": "PWPWEYFVLITGNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2S/c1-7-5-6-13-10-8(7)3-2-4-9(10)11(12)14/h5-6,9H,2-4H2,1H3,(H2,12,14)", "smiles": "Cc1ccnc2C(CCCc12)C(N)=S"}, {"compound_id": 3241292, "pref_name": "1,1'-[6-(PYREN-2-YL)-1,3,5-TRIAZINE-2,4-DIYL]BIS(2-NAPHTHOL)", "inchikey": "JZVCGHFXWNOTKM-UHFFFAOYSA-N", "inchi": "InChI=1/C39H23N3O2/c43-31-18-16-22-6-1-3-10-29(22)35(31)38-40-37(41-39(42-38)36-30-11-4-2-7-23(30)17-19-32(36)44)28-20-26-14-12-24-8-5-9-25-13-15-27(21-28)34(26)33(24)25/h1-21,43-44H", "smiles": "OC1=CC=C2C=CC=CC2=C1C3=NC(=NC(=N3)C=4C(O)=CC=C5C=CC=CC54)C=6C=C7C=CC8=CC=CC=9C=CC(C6)=C7C89"}, {"compound_id": 2124929, "pref_name": "PENICILLIN G SODIUM", "inchikey": "FCPVYOBCFFNJFS-LQDWTQKMSA-M", "inchi": "InChI=1S/C16H18N2O4S.Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]"}, {"compound_id": 3219174, "pref_name": "5-[[5-[[4-CHLORO-6-[(3-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHOPHENYL]AZO]-1-ETHYL-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXOPYRIDINE-3-METHANESULPHONIC ACID", "inchikey": "WKQYCYAFALACBK-UHFFFAOYSA-N", "inchi": "InChI=1/C24H23ClN8O11S3/c1-3-33-20(34)16(11-45(36,37)38)12(2)19(21(33)35)32-31-17-10-14(7-8-18(17)47(42,43)44)27-24-29-22(25)28-23(30-24)26-13-5-4-6-15(9-13)46(39,40)41/h4-10,35H,3,11H2,1-2H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,26,27,28,29,30)", "smiles": "O=C1C(=C(C(N=NC2=CC(=CC=C2S(=O)(=O)O)NC3=NC(Cl)=NC(=N3)NC4=CC=CC(=C4)S(=O)(=O)O)=C(O)N1CC)C)CS(=O)(=O)O"}, {"compound_id": 3436480, "pref_name": "2-(4-NITROPHENYL)-3-[4-(4-OXO-2-PHENYLQUINAZOLIN-3(4H)-YL)BENZOYL]-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "VCHZAAMXZOLMSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H17N5O4S2/c35-26(33-28(40-29(39)31-33)20-12-16-22(17-13-20)34(37)38)19-10-14-21(15-11-19)32-25(18-6-2-1-3-7-18)30-24-9-5-4-8-23(24)27(32)36/h1-17H", "smiles": "[O-][N+](=O)c1ccc(cc1)c2sc([S-])n[n+]2C(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccccc6"}, {"compound_id": 3216331, "pref_name": "MALYL-COENZYME A", "inchikey": "HJQWLHMLMCDAEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)", "smiles": "CC(C)(CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)C(O)=O"}, {"compound_id": 3431529, "pref_name": "1-(4-BROMOPHENYL)-3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "GHQYAKZDBZTTSS-RUDMXATFSA-N", "inchi": "InChI=1S/C18H17BrO4/c1-21-16-10-12(11-17(22-2)18(16)23-3)4-9-15(20)13-5-7-14(19)8-6-13/h4-11H,1-3H3/b9-4+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc(Br)cc2)cc(OC)c1OC"}, {"compound_id": 3250352, "pref_name": "MOBECARB", "inchikey": "WIELTBTVQBNULW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO4/c16-13(12-4-2-1-3-5-12)11-19-14(17)10-15-6-8-18-9-7-15/h1-5H,6-11H2", "smiles": "O=C(CN1CCOCC1)OCC(=O)c1ccccc1"}, {"compound_id": 3244549, "pref_name": "2-(PYRROLIDINYL)PYRIMIDIN-4-AMINE", "inchikey": "SUJUREVSGVCELS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N4/c9-7-3-4-10-8(11-7)12-5-1-2-6-12/h3-4H,1-2,5-6H2,(H2,9,10,11)", "smiles": "Nc1nc(ncc1)N1CCCC1"}, {"compound_id": 3436960, "pref_name": "N,N-DIETHYL-N'-ETHYLENE(N'', N''-DIMETHYL)UREA", "inchikey": "UUASHYLYDGHFEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N3O/c1-5-12(6-2)9(13)10-7-8-11(3)4/h5-8H2,1-4H3,(H,10,13)", "smiles": "CCN(CC)C(=O)NCCN(C)C"}, {"compound_id": 3209620, "pref_name": "N-(2-OXOTHIETAN-3-YL)ACETAMIDE", "inchikey": "ARFPSLYPGAOCDK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7NO2S/c1-3(7)6-4-2-9-5(4)8/h4H,2H2,1H3,(H,6,7)", "smiles": "O=C1SCC1NC(=O)C"}, {"compound_id": 3257368, "pref_name": "DISODIUM 5-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)METHYLAMINO]PHENYL]AZO]-2-[2-(4-NITRO-2-SULPHONATOPHENYL)VINYL]BENZENESULPHONATE", "inchikey": "BQHRYUSKRYSBKJ-HMUQXFFYSA-L", "inchi": "InChI=1/C24H17Cl2N7O8S2.2Na/c25-23-28-22(29-24(26)30-23)13-27-16-6-8-17(9-7-16)31-32-18-5-3-14(20(11-18)42(36,37)38)1-2-15-4-10-19(33(34)35)12-21(15)43(39,40)41;;/h1-12,27H,13H2,(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Clc4nc(CNc3ccc(N=Nc2ccc(/C=C/c1ccc(cc1S([O-])(=O)=O)[N+]([O-])=O)c(c2)S([O-])(=O)=O)cc3)nc(Cl)n4"}, {"compound_id": 3250115, "pref_name": "1-(2-(4-METHOXYPHENYL)ETHYL)-4-PIPERIDONE", "inchikey": "BAPDJTACENRPEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO2/c1-17-14-4-2-12(3-5-14)6-9-15-10-7-13(16)8-11-15/h2-5H,6-11H2,1H3", "smiles": "COc1ccc(CCN2CCC(=O)CC2)cc1"}, {"compound_id": 3239308, "pref_name": "BUTYL BUTOXYHYDROXYACETATE", "inchikey": "IVWCKBUPHQKJNH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h9,11H,3-8H2,1-2H3", "smiles": "O=C(OCCCC)C(O)OCCCC"}, {"compound_id": 3247232, "pref_name": "4-(3-NITROPHENYL)-6-(4-NITROPHENYL)-2-(P-TOLYL)PYRIDINE", "inchikey": "JSRNHJSABGMMTB-UHFFFAOYSA-N", "inchi": "InChI=1/C24H17N3O4/c1-16-5-7-17(8-6-16)23-14-20(19-3-2-4-22(13-19)27(30)31)15-24(25-23)18-9-11-21(12-10-18)26(28)29/h2-15H,1H3", "smiles": "O=[N+]([O-])C=1C=CC(=CC1)C=2N=C(C=C(C2)C=3C=CC=C(C3)[N+](=O)[O-])C=4C=CC(=CC4)C"}, {"compound_id": 3201726, "pref_name": "PD 0343701", "inchikey": "SRAQFALNAGNAQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N4OS/c1-17-14-18(15-20-23(17)26-22(30)16-25(20,2)3)8-9-28-10-12-29(13-11-28)24-19-6-4-5-7-21(19)31-27-24/h4-7,14-15H,8-13,16H2,1-3H3,(H,26,30)", "smiles": "CC1=C2C(=CC(=C1)CCN3CCN(CC3)C4=NSC5=CC=CC=C54)C(CC(=O)N2)(C)C"}, {"compound_id": 3443617, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID[4-(2-METHYPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "QQKTXCFXDSDBOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23ClN4O5S/c1-17-5-2-3-7-24(17)32-39(37,38)19-10-8-18(9-11-19)31-28(36)22-16-33(13-14-34)26-20-6-4-12-30-25(20)23(29)15-21(26)27(22)35/h2-12,15-16,32,34H,13-14H2,1H3,(H,31,36)", "smiles": "Cc1ccccc1NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(Cl)c5ncccc45)C3=O)cc2"}, {"compound_id": 3255810, "pref_name": "1,2-ETHANEDIAMINE, N-(PHENYLMETHYL)-", "inchikey": "ACYBVNYNIZTUIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2", "smiles": "NCCNCc1ccccc1"}, {"compound_id": 3230368, "pref_name": "20-DEOXYINGENOL", "inchikey": "FOSYZKSOJUQLTD-NHPMXQBPSA-N", "smiles": "C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)C"}, {"compound_id": 2324829, "pref_name": "E-7130", "inchikey": "MJMBDBINYFNDST-UWJPGFHWSA-N", "inchi": "InChI=1S/C58H83NO17/c1-25-13-31-7-9-35-26(2)14-33(62-35)11-12-56-22-43-52(75-56)53-54(68-43)55(76-56)51-36(66-53)10-8-32(64-51)15-46(61)70-50-30(6)49-40(65-39(50)17-37(63-31)29(25)5)18-38-42(67-49)21-58(71-38)23-44-48(74-58)28(4)20-57(73-44)19-27(3)47-41(72-57)16-34(60)45(24-59)69-47/h25,27-28,30-45,47-55,60H,2,5,7-24,59H2,1,3-4,6H3/t25-,27+,28+,30+,31+,32-,33+,34-,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,47+,48+,49+,50-,51+,52+,53+,54-,55+,56+,57-,58+/m1/s1", "smiles": "C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](C)[C@@H]9O[C@@H]%10C[C@]%11(C[C@@H]%12O[C@]%13(C[C@H](C)[C@@H]%14O[C@H](CN)[C@H](O)C[C@@H]%14O%13)C[C@H](C)[C@@H]%12O%11)O[C@@H]%10C[C@@H]9O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4"}, {"compound_id": 3442966, "pref_name": "RAC-METHYL 5-((3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYL)(METHYL)CARBAMOYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "GFIUJLFGLPTWNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H42N4O5/c1-26-32(34(33(27(2)38-26)36(43)46-4)28-16-18-31(19-17-28)41(44)45)35(42)39(3)22-11-23-40-24-20-37(21-25-40,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-19,34,38H,11,20-25H2,1-4H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)N(C)CCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C"}, {"compound_id": 3226025, "pref_name": "D-GLUCOSE", "inchikey": "GZCGUPFRVQAUEE-SLPGGIOYSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1", "smiles": "OCC1OC(O)C(O)C(O)C1O"}, {"compound_id": 3251900, "pref_name": "3-METHYL-1-PHENYL-1,3,8-TRIAZASPIRO[4,5]DECAN-4-ONE HYDROCHLORIDE", "inchikey": "IGPACMIJADAUNA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19N3O/c1-16-11-17(12-5-3-2-4-6-12)14(13(16)18)7-9-15-10-8-14/h2-6,15H,7-11H2,1H3", "smiles": "O=C1N(C)CN(C=2C=CC=CC2)C13CCNCC3"}, {"compound_id": 3223331, "pref_name": "BENZOIC ACID, 2-METHOXY-", "inchikey": "ILUJQPXNXACGAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)", "smiles": "COC1=CC=CC=C1C(=O)O"}, {"compound_id": 3446139, "pref_name": "3-[(2-(4-BROMOPHENYL)HYDRAZONO)METHYL]-4A,5,6,7,8,8A-HEXAHYDRO-2(1H)-QUINOXALINONE", "inchikey": "QAKLMKDJMYUTEF-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H17BrN4O/c16-10-5-7-11(8-6-10)20-17-9-14-15(21)19-13-4-2-1-3-12(13)18-14/h5-9,12-13,20H,1-4H2,(H,19,21)/b17-9+", "smiles": "Brc1ccc(N\\N=C\\C2=NC3CCCCC3NC2=O)cc1"}, {"compound_id": 3202904, "pref_name": "METHYL 2,4,5-TRICHLORO-6-CYANO-3-PHENOXYBENZOATE", "inchikey": "UWCORGKXLPEJDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl3NO3/c1-21-15(20)10-9(7-19)11(16)13(18)14(12(10)17)22-8-5-3-2-4-6-8/h2-6H,1H3", "smiles": "COC(=O)c1c(Cl)c(Oc2ccccc2)c(Cl)c(Cl)c1C#N"}, {"compound_id": 3199775, "pref_name": "CLARITHROMYCIN MET 17 -940", "inchikey": "LFKIBENIWZLFFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H78ClNO20/c1-15-25-43(9,58)33(52)20(4)26(47)18(2)17-42(8,59-13)36(21(5)31(22(6)39(57)63-25)65-41-35(54)44(10,60-14)34(53)23(7)62-41)66-40-27(48)24(16-19(3)61-40)46(11,12,45)37-30(51)28(49)29(50)32(64-37)38(55)56/h18-25,27-37,40-41,48-54,58H,15-17H2,1-14H3,(H,55,56)", "smiles": "O(C1C(C)(OC)CC(C(C(C(O)C(C)(O)C(OC(C(C(OC2OC(C(O)C(C)(OC)C2O)C)C1C)C)=O)CC)C)=O)C)C3OC(CC(N(C4C(C(C(C(O4)C(O)=O)O)O)O)(C)(Cl)C)C3O)C"}, {"compound_id": 3455447, "pref_name": "N-(2-ETHYLPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "CFFGCIFFZRYBLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N2O3/c1-4-11-7-5-6-8-12(11)21(3)13(22)9-23-15-10(2)14(20-24-15)16(17,18)19/h5-8H,4,9H2,1-3H3", "smiles": "CCc1ccccc1N(C)C(=O)COc2onc(c2C)C(F)(F)F"}, {"compound_id": 3453122, "pref_name": "2-BROMO-N-[2-(2,4-DIMETHOXYPHENYL)-4-OXO-1,3-THIAZOLIDIN-3-YL]-5-METHOXYBENZAMIDE", "inchikey": "ZNLFPCBTWVOJSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19BrN2O5S/c1-25-11-5-7-15(20)14(8-11)18(24)21-22-17(23)10-28-19(22)13-6-4-12(26-2)9-16(13)27-3/h4-9,19H,10H2,1-3H3,(H,21,24)", "smiles": "COc1ccc(C2SCC(=O)N2NC(=O)c3cc(OC)ccc3Br)c(OC)c1"}, {"compound_id": 3254611, "pref_name": "6,7,3P-TRIHYDROXFLAVONE", "inchikey": "YLQLFNHURAYJDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H", "smiles": "c1cc(cc(c1)O)c1cc(=O)c2cc(c(cc2o1)O)O"}, {"compound_id": 3240625, "pref_name": "PROPANEDIOIC ACID, [(2,5-DIMETHOXYPHENYL)METHYL]-, DIETHYL ESTER", "inchikey": "HJUFGOPKAMIEDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O6/c1-5-21-15(17)13(16(18)22-6-2)10-11-9-12(19-3)7-8-14(11)20-4/h7-9,13H,5-6,10H2,1-4H3", "smiles": "CCOC(=O)C(Cc1cc(OC)ccc1OC)C(=O)OCC"}, {"compound_id": 3459892, "pref_name": "6'-AMINO-1-(4-BROMOBUTYL)-3'-METHYL-2-OXO-1'-PHENYL-1'H-SPIRO[INDOLINE-3,4'-PYRANO[2,3-C]PYRAZOLE]-5'-CARBONITRILE", "inchikey": "GCDKLRATIGFNHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22BrN5O2/c1-16-21-23(31(29-16)17-9-3-2-4-10-17)33-22(28)19(15-27)25(21)18-11-5-6-12-20(18)30(24(25)32)14-8-7-13-26/h2-6,9-12H,7-8,13-14,28H2,1H3", "smiles": "Cc1nn(c2OC(=C(C#N)C3(C(=O)N(CCCCBr)c4ccccc34)c12)N)c5ccccc5"}, {"compound_id": 2322187, "pref_name": "NIALAMIDE", "inchikey": "NOIIUHRQUVNIDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)", "smiles": "O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1"}, {"compound_id": 3223245, "pref_name": "(R)-FLUOXETINE", "inchikey": "RTHCYVBBDHJXIQ-MRXNPFEDSA-N", "inchi": "InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1", "smiles": "CNCC[C@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F"}, {"compound_id": 3252566, "pref_name": "OCTA-1,5-DIEN-3-OL", "inchikey": "APFBWMGEGSELQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4-6,8-9H,2-3,7H2,1H3", "smiles": "CCC=CCC(C=C)O"}, {"compound_id": 3201029, "pref_name": "2,5-DIMETHYL-8-[(4-METHYLPHENYL)AMINO]-9-OXO-9H-NAPHTH[3,2,1-KL]ACRIDINIUM METHYL SULPHATE", "inchikey": "WNIMWYLNYNFEFO-UHFFFAOYSA-N", "inchi": "InChI=1/C29H22N2O.CH4O4S/c1-17-8-11-19(12-9-17)30-23-13-15-25-28-26(22-16-18(2)10-14-24(22)31(25)3)20-6-4-5-7-21(20)29(32)27(23)28;1-5-6(2,3)4/h4-16H,1-3H3;1H3,(H,2,3,4)", "smiles": "O=C1C=2C=CC=CC2C=3C=4C=C(C=CC4[N+](=C5C=CC(NC6=CC=C(C=C6)C)=C1C53)C)C.O=S(=O)([O-])OC"}, {"compound_id": 3194828, "pref_name": "NPEO15", "inchikey": "KWHLVBVRNXHSAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H84O16/c1-2-3-4-5-6-7-8-9-44-10-12-45(13-11-44)61-43-42-60-41-40-59-39-38-58-37-36-57-35-34-56-33-32-55-31-30-54-29-28-53-27-26-52-25-24-51-23-22-50-21-20-49-19-18-48-17-16-47-15-14-46/h10-13,46H,2-9,14-43H2,1H3", "smiles": "CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3250025, "pref_name": "2-BUTENOIC ACID, HEPTYL ESTER", "inchikey": "DOBPEHKISOHXTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h4,9H,3,5-8,10H2,1-2H3/b9-4+", "smiles": "CCCCCCCOC(=O)/C=C/C"}, {"compound_id": 3243134, "pref_name": "TAUROCHENODEOXYCHOLATE-7-SULFATE", "inchikey": "WTKQKSAFONWCMW-RZGYGYJVSA-N", "inchi": "InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20?,21?,22-,24?,25+,26-/m1/s1", "smiles": "[Na+].[Na+].C[C@H](CCC(=O)NCC[S]([O-])(=O)=O)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C)O[S]([O-])(=O)=O"}, {"compound_id": 3217618, "pref_name": "N,N-DIMETHYLISONONYLAMINE", "inchikey": "MIVJGAUBYOKSHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H25N/c1-11(2)9-7-5-6-8-10-12(3)4/h11H,5-10H2,1-4H3", "smiles": "CC(C)CCCCCCN(C)C"}, {"compound_id": 3440019, "pref_name": "DIETHYL 5-[2-(4-METHOXYPHENYL)ETHENYL]-3-METHYL-1H-PYRROLE-2,4-DICARBOXYLATE", "inchikey": "ZCSAZAIUXIESKT-FMIVXFBMSA-N", "inchi": "InChI=1S/C20H23NO5/c1-5-25-19(22)17-13(3)18(20(23)26-6-2)21-16(17)12-9-14-7-10-15(24-4)11-8-14/h7-12,21H,5-6H2,1-4H3/b12-9+", "smiles": "CCOC(=O)c1[nH]c(\\C=C\\c2ccc(OC)cc2)c(C(=O)OCC)c1C"}, {"compound_id": 3261640, "pref_name": "DIISOPROPYL SULFATE", "inchikey": "HWBLTYHIEYOAOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O4S/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3", "smiles": "CC(C)OS(=O)(=O)OC(C)C"}, {"compound_id": 3430634, "pref_name": "4-((4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXAMIDO)BENZOIC ACID", "inchikey": "AAGZFGSRAZMRCS-RRLKWQEHSA-N", "inchi": "InChI=1S/C37H53NO4/c1-32(2)18-20-37(31(42)38-24-10-8-23(9-11-24)30(40)41)21-19-35(6)25(26(37)22-32)12-13-28-34(5)16-15-29(39)33(3,4)27(34)14-17-36(28,35)7/h8-12,26-29,39H,13-22H2,1-7H3,(H,38,42)(H,40,41)/t26-,27-,28+,29-,34-,35+,36+,37-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)Nc6ccc(cc6)C(=O)O"}, {"compound_id": 3258592, "pref_name": "(R)-(4-HYDROXYPHENYL)(PHENYLACETAMIDO)ACETIC ACID", "inchikey": "VYRLGZVBBQVMRK-OAHLLOKOSA-N", "inchi": "InChI=1/C16H15NO4/c18-13-8-6-12(7-9-13)15(16(20)21)17-14(19)10-11-4-2-1-3-5-11/h1-9,15,18H,10H2,(H,17,19)(H,20,21)", "smiles": "O=C(O)C(NC(=O)CC=1C=CC=CC1)C2=CC=C(O)C=C2"}, {"compound_id": 3440649, "pref_name": "(1ALPHA,6ALPHA,2BETA,5BETA)-12-OXATRICYCLO-[4.4.1.12,5]-DODEC-3-EN-11-ONE", "inchikey": "QSJWPZDWHULUIA-IMSYWVGJSA-N", "inchi": "InChI=1S/C11H14O2/c12-11-7-3-1-2-4-8(11)10-6-5-9(7)13-10/h5-10H,1-4H2/t7-,8-,9+,10+/m1/s1", "smiles": "O=C1[C@@H]2CCCC[C@@H]1[C@H]3O[C@H]2C=C3"}, {"compound_id": 3254199, "pref_name": "N5-BENZYLOXYCARBONYL-L-ORNITHINE", "inchikey": "VULSXQYFUHKBAN-NSHDSACASA-N", "inchi": "InChI=1/C13H18N2O4/c14-11(12(16)17)7-4-8-15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)", "smiles": "O=C(OCC=1C=CC=CC1)NCCCC(N)C(=O)O"}, {"compound_id": 3214091, "pref_name": "2,4,6-TRIS((P-AMINOANILINO)-1,3,5-TRIAZINE", "inchikey": "SEWAZMKTGSTERG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N9/c22-13-1-7-16(8-2-13)25-19-28-20(26-17-9-3-14(23)4-10-17)30-21(29-19)27-18-11-5-15(24)6-12-18/h1-12H,22-24H2,(H3,25,26,27,28,29,30)", "smiles": "Nc1ccc(Nc2nc(Nc3ccc(N)cc3)nc(Nc4ccc(N)cc4)n2)cc1"}, {"compound_id": 3196616, "pref_name": "2-OXOIMIDAZOLIDINE-1-CARBONYL CHLORIDE", "inchikey": "NXJZQSRAFBHNLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClN2O2/c5-3(8)7-2-1-6-4(7)9/h1-2H2,(H,6,9)", "smiles": "ClC(=O)N1CCNC1=O"}, {"compound_id": 3223859, "pref_name": "METHYL 5-AMINO-4-CYANO-3-(2-METHOXY-2-OXOETHYL)THIOPHENE-2-CARBOXYLATE", "inchikey": "BLYLWUDQKYBGJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O4S/c1-15-7(13)3-5-6(4-11)9(12)17-8(5)10(14)16-2/h3,12H2,1-2H3", "smiles": "COC(=O)Cc1c(sc(N)c1C#N)C(=O)OC"}, {"compound_id": 3440435, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(2,4-DICHLOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "UVJIBSLCGLHMQA-WCPJFSTDSA-N", "inchi": "InChI=1S/C27H22Cl2O5/c1-32-17-24(27(31)33-2)23-9-4-3-6-20(23)16-34-22-8-5-7-19(14-22)26(30)13-11-18-10-12-21(28)15-25(18)29/h3-15,17H,16H2,1-2H3/b13-11+,24-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccc(Cl)cc3Cl"}, {"compound_id": 3445032, "pref_name": "5-(((4-BROMOPHENETHYL)(2,4-DICHLOROBENZYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "YUSYRBUOUFFQCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22BrCl2NO2/c1-29-23-9-4-17(12-22(23)28)14-27(11-10-16-2-6-19(24)7-3-16)15-18-5-8-20(25)13-21(18)26/h2-9,12-13,28H,10-11,14-15H2,1H3", "smiles": "COc1ccc(CN(CCc2ccc(Br)cc2)Cc3ccc(Cl)cc3Cl)cc1O"}, {"compound_id": 3123082, "pref_name": "SENDEGOBRESIB", "inchikey": "GNRGNRCQXHMQQV-ZQAZVOLISA-N", "inchi": "InChI=1S/C37H45F3N6O5/c1-22-23(2)36(49)43(3)19-26(22)24-16-31(50-4)27(32(17-24)51-5)20-44-11-10-33(37(39,40)21-44)46-14-12-45(13-15-46)30-8-6-25(18-28(30)38)41-29-7-9-34(47)42-35(29)48/h6,8,16-19,29,33,41H,7,9-15,20-21H2,1-5H3,(H,42,47,48)/t29-,33-/m0/s1", "smiles": "COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CC[C@H](N2CCN(c3ccc(N[C@H]4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1"}, {"compound_id": 3207221, "pref_name": "9H-THIOXANTHEN-9-ONE, 2-METHYL-", "inchikey": "MYISVPVWAQRUTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10OS/c1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h2-8H,1H3", "smiles": "Cc1cc2c(sc3c(cccc3)c2=O)cc1"}, {"compound_id": 3203217, "pref_name": "(3-OCTYLUNDECYL)-BENZENE", "inchikey": "YFDREPVYVBGJDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H44/c1-3-5-7-9-11-14-18-24(19-15-12-10-8-6-4-2)22-23-25-20-16-13-17-21-25/h13,16-17,20-21,24H,3-12,14-15,18-19,22-23H2,1-2H3", "smiles": "CCCCCCCCC(CCCCCCCC)CCc1ccccc1"}, {"compound_id": 3237826, "pref_name": "4,4,5,5,6,6,7,7,8,8,9,9,9-TRIDECAFLUORO-2-HYDROXYNONYL 2-METHYLPROP-2-ENOATE", "inchikey": "QJNMSQFOKUQZBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11F13O3/c1-5(2)7(28)29-4-6(27)3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6,27H,1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3201933, "pref_name": "1,2-DIBROMO-1-CHLOROPROPANE", "inchikey": "XWACZKSYLJCQIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5Br2Cl/c1-2(4)3(5)6/h2-3H,1H3", "smiles": "ClC(Br)C(Br)C"}, {"compound_id": 3202887, "pref_name": "OCTAHYDRO-2H-1-BENZOPYRAN-2-ONE", "inchikey": "MSFLYJIWLHSQLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2", "smiles": "O=C1CCC2CCCCC2O1"}, {"compound_id": 3453513, "pref_name": "(5R,7R,8S,9R)-8,9-DIHYDROXY-7-(HYDROXYMETHYL)-2-THIOXO-6-OXA-1,3-DIAZASPIRO[4.4]NONAN-4-ONE", "inchikey": "SZGKBFNECPDCCH-WVQVIYPNSA-N", "inchi": "InChI=1S/C7H10N2O5S/c10-1-2-3(11)4(12)7(14-2)5(13)8-6(15)9-7/h2-4,10-12H,1H2,(H2,8,9,13,15)/t2-,3-,4-,7-/m1/s1", "smiles": "OC[C@H]1O[C@]2(NC(=S)NC2=O)[C@H](O)[C@@H]1O"}, {"compound_id": 3241010, "pref_name": "DEXAMETHASONE 21-PIVALATE", "inchikey": "IMMAASKKOMCWSF-UHFFFAOYSA-N", "inchi": "InChI=1/C26H35FO6/c1-22(2,3)21(31)33-14-20(30)25(32)11-9-17-18-7-6-15-12-16(28)8-10-23(15,4)26(18,27)19(29)13-24(17,25)5/h8,10,12,17-19,29,32H,6-7,9,11,13-14H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)COC(=O)C(C)(C)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3442291, "pref_name": "3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-N-(4-(TRIFLUOROMETHYL)PHENYL)-1H-PYRROLE-2-CARBOXAMIDE", "inchikey": "LSNKXWGXYFFAKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H10BrClF3N3O/c20-15-14(9-25)16(10-1-5-12(21)6-2-10)27-17(15)18(28)26-13-7-3-11(4-8-13)19(22,23)24/h1-8,27H,(H,26,28)", "smiles": "FC(F)(F)c1ccc(NC(=O)c2[nH]c(c3ccc(Cl)cc3)c(C#N)c2Br)cc1"}, {"compound_id": 3219431, "pref_name": "PERFLUOROPENTANESULFONIC ACID (PFPES)", "inchikey": "ACEKLXZRZOWKRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19)", "smiles": "O=[S](=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3433244, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((2-METHOXYPYRIMIDIN-5-YL)METHYLAMINO)-4-METHYLPENT-2-ENOATE", "inchikey": "VQDGWFUOBKSBBA-PFONDFGASA-N", "inchi": "InChI=1S/C17H24N4O4/c1-5-24-6-7-25-16(22)14(8-18)15(12(2)3)19-9-13-10-20-17(23-4)21-11-13/h10-12,19H,5-7,9H2,1-4H3/b15-14-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cnc(OC)nc1)\\C(C)C)\\C#N"}, {"compound_id": 3201730, "pref_name": "TIMOLOL HEMIHYDRATE", "inchikey": "TWBNMYSKRDRHAT-RCWTXCDDSA-N", "inchi": "InChI=1S/2C13H24N4O3S.H2O/c2*1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;/h2*10,14,18H,4-9H2,1-3H3;1H2/t2*10-;/m00./s1", "smiles": "O.CC(C)(C)NC[C@H](O)COC1=NSN=C1N1CCOCC1.CC(C)(C)NC[C@H](O)COC1=NSN=C1N1CCOCC1"}, {"compound_id": 3257847, "pref_name": "DECYL ISOOCTYL PHTHALATE", "inchikey": "GMPAVBYNZCOKOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-15-20-29-25(27)23-18-13-14-19-24(23)26(28)30-21-16-11-12-17-22(2)3/h13-14,18-19,22H,4-12,15-17,20-21H2,1-3H3", "smiles": "CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C"}, {"compound_id": 3432658, "pref_name": "(E)-3-METHYL-2-(NON-2-ENYL)QUINOLIN-4-OL ", "inchikey": "XICKFFMQHHMRFO-CMDGGOBGSA-N", "inchi": "InChI=1S/C19H25NO/c1-3-4-5-6-7-8-9-13-17-15(2)19(21)16-12-10-11-14-18(16)20-17/h8-12,14H,3-7,13H2,1-2H3,(H,20,21)/b9-8+", "smiles": "CCCCCC\\C=C\\CC1=C(C)C(=O)c2ccccc2N1"}, {"compound_id": 3241321, "pref_name": "HEPTANEDIOIC ACID, DIMETHYL ESTER", "inchikey": "SHWINQXIGSEZAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3", "smiles": "COC(=O)CCCCCC(=O)OC"}, {"compound_id": 3211944, "pref_name": "1H-2-BENZOPYRANO[6',5',4':10,5,6]ANTHRA[2,1,9-DEF]ISOQUINOLINE-1,3,8,10(9H)-TETRONE", "inchikey": "DEEPEOMBESAOEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H9NO5/c26-21-13-5-1-9-11-3-7-15-20-16(24(29)30-23(15)28)8-4-12(18(11)20)10-2-6-14(22(27)25-21)19(13)17(9)10/h1-8H,(H,25,26,27)", "smiles": "O=C1NC(=O)C2=C3C1=CC=C1C4=C5C(=CC=C6C(=O)OC(=O)C(C=C4)=C56)C(C=C2)=C31"}, {"compound_id": 3240351, "pref_name": "PHENADOXONE", "inchikey": "LOXCOAXRHYDLOW-UHFFFAOYSA-N", "inchi": "InChI=1/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3", "smiles": "CCC(=O)C(CC(C)N1CCOCC1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3228618, "pref_name": "17ALPHA-HYDROXY-2-(HYDROXYMETHYLENE)PREGN-4-EN-20-YN-3-ONE", "inchikey": "FYEOMZSZJFOTGQ-AIWAWJDXNA-N", "inchi": "InChI=1/C22H28O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,23,25H,5-10,12H2,2-3H3/b14-13-/t16-,17+,18+,20+,21+,22+/s2", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(C[C@]34C)=C/O)[C@@H]1CC[C@@]2(O)C#C"}, {"compound_id": 3204635, "pref_name": "5-HYDROXY-RESACETOPHENONE", "inchikey": "WCJLAYDOJJYRHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-4(9)5-2-7(11)8(12)3-6(5)10/h2-3,10-12H,1H3", "smiles": "CC(=O)c1cc(c(cc1O)O)O"}, {"compound_id": 3253587, "pref_name": "PROPYL (4-CHLORO-2-METHYLPHENOXY)ACETATE", "inchikey": "DVMRDJHXBLTNCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO3/c1-3-6-15-12(14)8-16-11-5-4-10(13)7-9(11)2/h4-5,7H,3,6,8H2,1-2H3", "smiles": "CCCOC(=O)COc1c(C)cc(Cl)cc1"}, {"compound_id": 3458470, "pref_name": "2-[N-BENZYL-2-(11-{[BENZYL(CARBOXYMETHYL)CARBAMOYL]METHYL}-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL)ACETAMIDO]ACETIC ACID", "inchikey": "CQGLXRMFQJOSDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H36N2O8/c36-22(34(16-24(38)39)14-18-7-3-1-4-8-18)12-32(42)28-20-11-21-27-26(20)30(32)31(27)33(43,29(21)28)13-23(37)35(17-25(40)41)15-19-9-5-2-6-10-19/h1-10,20-21,26-31,42-43H,11-17H2,(H,38,39)(H,40,41)", "smiles": "OC(=O)CN(Cc1ccccc1)C(=O)CC2(O)C3C4CC5C6C4C2C6C(O)(CC(=O)N(CC(=O)O)Cc7ccccc7)C35"}, {"compound_id": 3448111, "pref_name": "2-(2,4,6-TRIETHYLPHENYL)TETRAHYDRO-1H-PYRAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DIONE", "inchikey": "VOPDCEAKLFLNST-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2O2/c1-4-13-11-14(5-2)16(15(6-3)12-13)17-18(22)20-9-7-8-10-21(20)19(17)23/h11-12,17H,4-10H2,1-3H3", "smiles": "CCc1cc(CC)c(C2C(=O)N3CCCCN3C2=O)c(CC)c1"}, {"compound_id": 3219802, "pref_name": "TRINONYL BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "ROPPTGKKZZDFJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H60O6/c1-4-7-10-13-16-19-22-27-40-34(37)31-25-26-32(35(38)41-28-23-20-17-14-11-8-5-2)33(30-31)36(39)42-29-24-21-18-15-12-9-6-3/h25-26,30H,4-24,27-29H2,1-3H3", "smiles": "CCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCC)c(cc1)C(=O)OCCCCCCCCC"}, {"compound_id": 3453308, "pref_name": "2-CYANO-5-(DIMETHYLAMINO)-N-PENTYL-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "ZOHYOMRRJKLXRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23N3OS2/c1-4-5-6-7-15-12(17)13(10-14)18-8-11(9-19-13)16(2)3/h11H,4-9H2,1-3H3,(H,15,17)", "smiles": "CCCCCNC(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3428208, "pref_name": "AMBROSIN", "inchikey": "IFXGCKRDLITNAU-JHSUYXJUSA-N", "inchi": "InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1", "smiles": "C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1C=CC3=O"}, {"compound_id": 3453670, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-1-(4-METHOXYPHENYL)ETHYL OXIME", "inchikey": "LJUKMGKWZCMKTH-GFUUNDCYSA-N", "inchi": "InChI=1S/C22H24N4O3/c1-16(17-9-11-19(27-3)12-10-17)29-24-15-18-7-5-6-8-20(18)21(25-28-4)22-23-13-14-26(22)2/h5-16H,1-4H3/b24-15+,25-21+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OC(C)c2ccc(OC)cc2)\\c3nccn3C"}, {"compound_id": 3433271, "pref_name": "2-ETHOXYETHYL 3-((2-CHLOROTHIAZOL-5-YL)METHYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "KARPCFDOBUYODZ-SEYXRHQNSA-N", "inchi": "InChI=1S/C15H20ClN3O3S/c1-4-21-5-6-22-14(20)12(7-17)13(10(2)3)18-8-11-9-19-15(16)23-11/h9-10,18H,4-6,8H2,1-3H3/b13-12-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cnc(Cl)s1)\\C(C)C)\\C#N"}, {"compound_id": 3446243, "pref_name": "2-(2-((E)-5-(2-HYDROXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETAMIDO)BENZAMIDE", "inchikey": "VBMLHGCNIIPFLE-OQLLNIDSSA-N", "inchi": "InChI=1S/C19H15N3O5S/c20-17(25)12-6-2-3-7-13(12)21-16(24)10-22-18(26)15(28-19(22)27)9-11-5-1-4-8-14(11)23/h1-9,23H,10H2,(H2,20,25)(H,21,24)/b15-9+", "smiles": "NC(=O)c1ccccc1NC(=O)CN2C(=O)S\\C(=C\\c3ccccc3O)\\C2=O"}, {"compound_id": 3458779, "pref_name": "3-(4-BUTOXYPHENYL)-3-OXOPROPANAL O-ETHYL OXIME", "inchikey": "SNPHNDAUPFXVKY-LFIBNONCSA-N", "inchi": "InChI=1S/C15H21NO3/c1-3-5-12-18-14-8-6-13(7-9-14)15(17)10-11-16-19-4-2/h6-9,11H,3-5,10,12H2,1-2H3/b16-11+", "smiles": "CCCCOc1ccc(cc1)C(=O)C\\C=N\\OCC"}, {"compound_id": 3241674, "pref_name": "BENZOYLECGONINE", "inchikey": "GVGYEFKIHJTNQZ-RFQIPJPRSA-N", "inchi": "InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1", "smiles": "CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O"}, {"compound_id": 3431953, "pref_name": "TEFLUBENZURON", "inchikey": "CJDWRQLODFKPEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F"}, {"compound_id": 3251280, "pref_name": "1-PROPANOL, 3-(TRIMETHYLSILYL)-", "inchikey": "YNUUCDHAZGAVEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16OSi/c1-8(2,3)6-4-5-7/h7H,4-6H2,1-3H3", "smiles": "C[Si](C)(C)CCCO"}, {"compound_id": 3455572, "pref_name": "2-CHLORO-N-(2-METHOXYETHYL)-N-(2-METHYL-1-M-TOLYLPROP-1-ENYL)ACETAMIDE", "inchikey": "WPPVVJDMIDBRIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClNO2/c1-12(2)16(14-7-5-6-13(3)10-14)18(8-9-20-4)15(19)11-17/h5-7,10H,8-9,11H2,1-4H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1cccc(C)c1"}, {"compound_id": 3192983, "pref_name": "DIBUTYLBIS(OCTADECA-9(Z),12(Z)-DIENOYLOXY)STANNANE", "inchikey": "PWHAJUKSOHXUMK-ZHEBOFABSA-L", "inchi": "InChI=1S/2C18H32O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-4-2;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*7-6-,10-9-;;;", "smiles": "CCCCCC=C/CC=C/CCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCC=C/CC=C/CCCCC"}, {"compound_id": 3221555, "pref_name": "TERFLURANOL", "inchikey": "KTUJPJJUMKZGCV-ZBEGNZNMSA-N", "inchi": "InChI=1S/C17H17F3O2/c1-11(12-2-6-14(21)7-3-12)16(10-17(18,19)20)13-4-8-15(22)9-5-13/h2-9,11,16,21-22H,10H2,1H3/t11-,16-/m0/s1", "smiles": "C[C@H]([C@H](CC(F)(F)F)c1ccc(O)cc1)c2ccc(O)cc2"}, {"compound_id": 3236896, "pref_name": "DIETHYL PERFLUOROGLUTARATE", "inchikey": "MSDPXVBLFJODJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10F6O4/c1-3-18-5(16)7(10,11)9(14,15)8(12,13)6(17)19-4-2/h3-4H2,1-2H3", "smiles": "CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC"}, {"compound_id": 3213738, "pref_name": "1-HYDROXY-3-CHLOROACETONE", "inchikey": "JWZYQAITGQPZNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO2/c4-1-3(6)2-5/h5H,1-2H2", "smiles": "OCC(=O)CCl"}, {"compound_id": 3450594, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)-5-METHYLPHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "GQLYBZXGGBBDFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17F2N3O5S/c1-8-4-5-9(10(6-8)20-26(22,23)15(16)17)13(21)14-18-11(24-2)7-12(19-14)25-3/h4-7,13,15,20-21H,1-3H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2ccc(C)cc2NS(=O)(=O)C(F)F"}, {"compound_id": 3436057, "pref_name": "1-((4-(7-CHLOROQUINOLIN-4-YLAMINO)-2-HYDROXYPHENYL)METHYL)UREA", "inchikey": "IQYIAJRMJBFLAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN4O2/c18-11-2-4-13-14(5-6-20-15(13)7-11)22-12-3-1-10(16(23)8-12)9-21-17(19)24/h1-8,23H,9H2,(H,20,22)(H3,19,21,24)", "smiles": "NC(=O)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O"}, {"compound_id": 2321105, "pref_name": "FLUFENAMIC ACID", "inchikey": "LPEPZBJOKDYZAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)", "smiles": "O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1"}, {"compound_id": 3447254, "pref_name": "(1'R,3S,4'S,5S,6'S,9'R,11'S)-5-(FURAN-3-YL)-4',11'-DIMETHYL-10',13'-DIOXASPIRO[OXOLANE-3,5'-TETRACYCLO[6.3.2.0^{1,6}.0^{9,11}]TRIDECANE]-2,12'-DIONE", "inchikey": "KAKQJNJAIGSYIU-BDQUKKLBSA-N", "inchi": "InChI=1S/C20H22O6/c1-10-3-5-20-14(7-12(24-17(20)22)15-18(20,2)26-15)19(10)8-13(25-16(19)21)11-4-6-23-9-11/h4,6,9-10,12-15H,3,5,7-8H2,1-2H3/t10-,12?,13-,14-,15+,18+,19-,20-/m0/s1", "smiles": "C[C@H]1CC[C@]23[C@@H](CC(OC2=O)[C@H]4O[C@@]34C)[C@]15C[C@H](OC5=O)c6cocc6"}, {"compound_id": 3443883, "pref_name": "1,2-DIHYDRO-6-(4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-4-(3-METHOXYPHENYL)-2-OXO-PYRIDINE-3-CARBONITRILE", "inchikey": "MUJRFNFDHZWLLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O3/c1-13(2)17-10-18(14(3)8-22(17)26)21-11-19(20(12-24)23(27)25-21)15-6-5-7-16(9-15)28-4/h5-11,13,26H,1-4H3,(H,25,27)", "smiles": "COc1cccc(c1)C2=C(C#N)C(=O)NC(=C2)c3cc(C(C)C)c(O)cc3C"}, {"compound_id": 3225143, "pref_name": "2-THIENYLACETYL CHLORIDE", "inchikey": "AJYXPNIENRLELY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5ClOS/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2", "smiles": "O=C(Cl)CC=1SC=CC1"}, {"compound_id": 3243578, "pref_name": "1-BROMO-3-FLUORO-4-IODOBENZENE", "inchikey": "XRMZKCQCINEBEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrFI/c7-4-1-2-6(9)5(8)3-4/h1-3H", "smiles": "Fc1cc(Br)ccc1I"}, {"compound_id": 3457220, "pref_name": "PROPYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)ACETATE", "inchikey": "MORKLMOVBHAZGB-VMPITWQZSA-N", "inchi": "InChI=1S/C14H16ClNO3/c1-2-9-19-14(18)10-16-13(17)8-5-11-3-6-12(15)7-4-11/h3-8H,2,9-10H2,1H3,(H,16,17)/b8-5+", "smiles": "CCCOC(=O)CNC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3238119, "pref_name": "ACETIC ACID, (4-NITROPHENOXY)-", "inchikey": "AVDLFIONKHGQAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)COc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3458038, "pref_name": "1-BENZYL-3-{(BIS(2-CHLOROETHYL)AMINO)CARBAMOYL}PYRIDINIUM BROMIDE", "inchikey": "NPKASHUCOHOWQM-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H19Cl2N2O.BrH/c18-8-11-21(12-9-19)17(22)16-7-4-10-20(14-16)13-15-5-2-1-3-6-15;/h1-7,10,14H,8-9,11-13H2;1H/q+1;/p-1", "smiles": "[Br-].ClCCN(CCCl)C(=O)c1ccc[n+](Cc2ccccc2)c1"}, {"compound_id": 3427879, "pref_name": "1-(2,6-DICHLORO-PHENYL)-5-(2,4-DIFLUORO-PHENYL)-7-(PIPERAZINE-1-CARBONYL)-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "FBUWJQYMBWYMNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl2F2N4O2/c26-19-2-1-3-20(27)23(19)33-22-11-14(24(34)32-8-6-30-7-9-32)10-17(18(22)13-31-25(33)35)16-5-4-15(28)12-21(16)29/h1-5,10-12,30H,6-9,13H2,(H,31,35)", "smiles": "Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)C(=O)N5CCNCC5"}, {"compound_id": 2124389, "pref_name": "ISRADIPINE", "inchikey": "HMJIYCCIJYRONP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12"}, {"compound_id": 3457383, "pref_name": "(R)-2-(1-HYDROXY-3-METHYLBUT-2-YLAMINO)-6-[4-(2-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "HGRMYMRCAGWXEQ-GOSISDBHSA-N", "inchi": "InChI=1S/C23H28N8O/c1-14(2)12-18(32)28-23-29-21(19-22(30-23)31(13-26-19)15(3)4)27-17-8-6-16(7-9-17)20-24-10-5-11-25-20/h5-11,13-15,18,32H,12H2,1-4H3,(H2,27,28,29,30)/t18-/m1/s1", "smiles": "CC(C)C[C@@H](O)Nc1nc(Nc2ccc(cc2)c3ncccn3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3204107, "pref_name": "(1-CARBOXYLATONONYL)TRIMETHYLAMMONIUM", "inchikey": "AATOGXGPMOMOQY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H27NO2/c1-5-6-7-8-9-10-11-12(13(15)16)14(2,3)4/h12H,5-11H2,1-4H3", "smiles": "O=C([O-])C(CCCCCCCC)[N+](C)(C)C"}, {"compound_id": 3443084, "pref_name": "2-[(4-METHYLENE-5-OXO-2-(4-FLUOROPHENYL)TETRAHYDROFURAN-2-YL)METHYL]-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "ADVFNFBQVJYLLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12FN3O4/c1-9-6-15(23-13(9)21,10-2-4-11(16)5-3-10)8-19-14(22)18-12(20)7-17-19/h2-5,7H,1,6,8H2,(H,18,20,22)", "smiles": "Fc1ccc(cc1)C2(CN3N=CC(=O)NC3=O)CC(=C)C(=O)O2"}, {"compound_id": 3254060, "pref_name": "THALLIUM ACETATE", "inchikey": "HQOJMTATBXYHNR-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H4O2.Tl/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1", "smiles": "[Tl+].CC([O-])=O"}, {"compound_id": 3215389, "pref_name": "1-ETHYL-2-(2-HEPTADECENYL)-4,5-DIHYDRO-3-(2-HYDROXYETHYL)-1H-IMIDAZOLIUM ETHYL SULPHATE", "inchikey": "YBNCSKUFMBXRPV-UHFFFAOYSA-N", "inchi": "InChI=1/C24H48N2O.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25(4-2)20-21-26(24)22-23-27;1-2-6-7(3,4)5/h17-18,24,27H,3-16,19-23H2,1-2H3;2H2,1H3,(H,3,4,5)", "smiles": "O=S(=O)([O-])OCC.OCCN1CC[NH+](CC)C1CC=CCCCCCCCCCCCCCC"}, {"compound_id": 3427846, "pref_name": "3-(3-BROMOPHENYL)-N-ISOPROPYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE ", "inchikey": "SQHLRFLHZLNSEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16BrN3S/c1-9(2)15-13(18)17-7-6-12(16-17)10-4-3-5-11(14)8-10/h3-5,8-9H,6-7H2,1-2H3,(H,15,18)", "smiles": "CC(C)\\N=C(/S)\\N1CCC(=N1)c2cccc(Br)c2"}, {"compound_id": 3237671, "pref_name": "4-(3-METHYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZOIC ACID", "inchikey": "CUGBBQWDGCXWNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16)", "smiles": "CC1=NN(C(=O)C1)c1ccc(cc1)C(=O)[O-]"}, {"compound_id": 3260374, "pref_name": "ETHYLENEBIS(METHYLPHOSPHINIC) ACID", "inchikey": "SZVKQZFCZHMLDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12O4P2/c1-9(5,6)3-4-10(2,7)8/h3-4H2,1-2H3,(H,5,6)(H,7,8)", "smiles": "CP(=O)(O)CCP(=O)(C)O"}, {"compound_id": 3449729, "pref_name": "1-(4-PHENOXYPHENOXY)PROPAN-2-ONE O-ETHYL OXIME", "inchikey": "HXXLRNOHYJVYAH-NBVRZTHBSA-N", "inchi": "InChI=1S/C17H19NO3/c1-3-20-18-14(2)13-19-15-9-11-17(12-10-15)21-16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3/b18-14+", "smiles": "CCO\\N=C(/C)\\COc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3441018, "pref_name": "METHYL 3-(4-TRIFLUOROMETHYLPHENYL)PROPANOATE", "inchikey": "RGHLKPRLAGPYRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3O2/c1-16-10(15)7-4-8-2-5-9(6-3-8)11(12,13)14/h2-3,5-6H,4,7H2,1H3", "smiles": "COC(=O)CCc1ccc(cc1)C(F)(F)F"}, {"compound_id": 3200513, "pref_name": "ACETAMIDE, N-[5-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]-", "inchikey": "ORDDDNUMJXPGOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN5O7/c1-14(29)24-22-13-17(27(8-10-34-15(2)30)9-11-35-16(3)31)4-7-21(22)26-25-20-6-5-18(28(32)33)12-19(20)23/h4-7,12-13H,8-11H2,1-3H3,(H,24,29)/b26-25+", "smiles": "CC(=O)Nc1c(ccc(c1)N(CCOC(=O)C)CCOC(=O)C)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 2128103, "pref_name": "RUBOXISTAURIN", "inchikey": "ZCBUQCWBWNUWSU-SFHVURJKSA-N", "inchi": "InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1", "smiles": "CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1"}, {"compound_id": 3443193, "pref_name": "N1-BENZENESULFONYL-3-(N,N-DIMETHYLAMINOETHYL)-1H-PYRROLO[3,2-C]PYRIDINE", "inchikey": "GLIKXGUKJACLEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O2S/c1-19(2)11-9-14-13-20(17-8-10-18-12-16(14)17)23(21,22)15-6-4-3-5-7-15/h3-8,10,12-13H,9,11H2,1-2H3", "smiles": "CN(C)CCc1cn(c2ccncc12)S(=O)(=O)c3ccccc3"}, {"compound_id": 3216438, "pref_name": "1-ETHYLHEPT-4-ENYL ACETATE", "inchikey": "PQEGICQGPZVNDX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h6-7,11H,4-5,8-9H2,1-3H3", "smiles": "O=C(OC(CC)CCC=CCC)C"}, {"compound_id": 2321766, "pref_name": "INCB-057643", "inchikey": "VZSAMEOETVNDQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O5S/c1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16/h6-10,21H,1-5H3", "smiles": "CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(S(C)(=O)=O)cc21"}, {"compound_id": 3449880, "pref_name": "N-DECYL-4-METHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "IUKORHHKUDGANM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25Cl3N4/c1-3-4-5-6-7-8-9-10-11-19-14-21-12(2)20-13(22-14)15(16,17)18/h3-11H2,1-2H3,(H,19,20,21,22)", "smiles": "CCCCCCCCCCNc1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3206832, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(4-CHLOROPHENYL)-3-HYDROXY-4-[(2-METHYL-5-NITROPHENYL)AZO]-", "inchikey": "ITHKKUPWEBSLAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17ClN4O4/c1-14-6-11-18(29(32)33)13-21(14)27-28-22-19-5-3-2-4-15(19)12-20(23(22)30)24(31)26-17-9-7-16(25)8-10-17/h2-13,27H,1H3,(H,26,31)/b28-22+", "smiles": "Cc1c(N/N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc2ccc(Cl)cc2)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3211112, "pref_name": "[S-(Z)]-3,7-DIMETHYL-3,6-OCTADIEN-2-OL", "inchikey": "RJSWINAXCPBTMV-CLFYSBASSA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)6-5-7-9(3)10(4)11/h6-7,10-11H,5H2,1-4H3/b9-7-", "smiles": "CC(O)C(/C)=CCC=C(C)C"}, {"compound_id": 3251157, "pref_name": "SODIUM N-(2-HYDROXY-5-NITROPHENYL)PALMITAMIDATE", "inchikey": "LLHDVMCOGQKQIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34N2O6/c25-20-16-15-18(24(29)30)17-19(20)23-21(26)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22(27)28/h15-17,25H,1-14H2,(H,23,26)(H,27,28)", "smiles": "[Na+].Oc1ccc(cc1NC(=O)CCCCCCCCCCCCCCC([O-])=O)[N+]([O-])=O"}, {"compound_id": 3228322, "pref_name": "3,7,11-TRIMETHYLDODECYN-3-OL", "inchikey": "OWRXWSVBJIIORE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h1,13-14,16H,7-12H2,2-5H3", "smiles": "C#CC(O)(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3237903, "pref_name": "2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL(PIPERAZIN-1-YL)METHANONE", "inchikey": "FLUPDJNTYCSBJZ-LBPRGKRZSA-O", "inchi": "InChI=1S/C13H16N2O3/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12/h1-4,12,14H,5-9H2/p+1/t12-/m0/s1", "smiles": "O=C([C@@H]1COc2ccccc2O1)N1CC[NH2+]CC1"}, {"compound_id": 3206729, "pref_name": "DISODIUM 2,5-DICHLORO-4-[4-[[3-[[4-CHLORO-6-(2-ETHOXYETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]-6-SULPHONATOPHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "JIWBAHACOXXAQD-UHFFFAOYSA-L", "inchi": "InChI=1/C23H21Cl3N8O9S2.2Na/c1-3-42-6-7-43-23-29-21(26)28-22(30-23)27-12-4-5-17(44(36,37)38)15(8-12)31-32-19-11(2)33-34(20(19)35)16-9-14(25)18(10-13(16)24)45(39,40)41;;/h4-5,8-10,19H,3,6-7H2,1-2H3,(H,36,37,38)(H,39,40,41)(H,27,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC=3N=C(Cl)N=C(N3)OCCOCC)C4=CC(Cl)=C(C=C4Cl)S(=O)(=O)[O-]"}, {"compound_id": 3431259, "pref_name": "2-(PYRIDIN-3''-YL)-4-(3'-HYDROXYPHENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPINE ", "inchikey": "WGBOCONCDWIVTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2OS/c23-16-7-3-5-14(11-16)18-12-20(15-6-4-10-21-13-15)24-19-9-2-1-8-17(19)22-18/h1-11,13,20,23H,12H2", "smiles": "Oc1cccc(c1)C2=Nc3ccccc3SC(C2)c4cccnc4"}, {"compound_id": 3240725, "pref_name": "METHYL METHACRYLATE", "inchikey": "VVQNEPGJFQJSBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3", "smiles": "COC(=O)C(C)=C"}, {"compound_id": 3227266, "pref_name": "1H-BENZOTRIAZOLE, 6-CHLORO-4-NITRO-", "inchikey": "HRBBUEDJKCLTQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN4O2/c7-3-1-4-6(9-10-8-4)5(2-3)11(12)13/h1-2H,(H,8,9,10)", "smiles": "[O-][N+](=O)c1cc(Cl)cc2n[nH]nc12"}, {"compound_id": 2124380, "pref_name": "ISOPROPYL ALCOHOL", "inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3", "smiles": "CC(C)O"}, {"compound_id": 3251732, "pref_name": "3-PYRROLIDINECARBOXYLICACID, 2-OXO-4-PHENYL-, ETHYL ESTER", "inchikey": "QVGUCCHRJMBKNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO3/c1-2-17-13(16)11-10(8-14-12(11)15)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,14,15)", "smiles": "CCOC(=O)C1C(CNC1=O)c2ccccc2"}, {"compound_id": 3220623, "pref_name": "DEMEPHION-O", "inchikey": "IATBEFPCSHFQJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13O3PS2/c1-6-9(10,7-2)8-4-5-11-3/h4-5H2,1-3H3", "smiles": "COP(=S)(OC)OCCSC"}, {"compound_id": 3443782, "pref_name": "3-CHLORO-2,2-DIMETHYL-1-PROPANOL", "inchikey": "CAZPRAORHCOIHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11ClO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3", "smiles": "CC(C)(CO)CCl"}, {"compound_id": 3206562, "pref_name": "3,3'-[2-(OXIRANYLMETHOXY)PROPANE-1,3-DIYL]BIS[5,5-DIMETHYL-1-(OXIRANYLMETHYL)IMIDAZOLIDINE-2,4-DIONE]", "inchikey": "RXBBSTXUVVVWRC-UHFFFAOYSA-N", "inchi": "InChI=1/C22H32N4O8/c1-21(2)17(27)23(19(29)25(21)7-14-9-32-14)5-13(31-11-16-12-34-16)6-24-18(28)22(3,4)26(20(24)30)8-15-10-33-15/h13-16H,5-12H2,1-4H3", "smiles": "O=C1N(C(=O)C(N1CC2OC2)(C)C)CC(OCC3OC3)CN4C(=O)N(CC5OC5)C(C4=O)(C)C"}, {"compound_id": 3225039, "pref_name": "1-(2-HYDROXY-3-SULPHONATOPROPYL)PYRIDINIUM", "inchikey": "RJPRZHQPROLZRW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO4S/c10-8(7-14(11,12)13)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2", "smiles": "O=S(=O)([O-])CC(O)C[N+]=1C=CC=CC1"}, {"compound_id": 3252289, "pref_name": "LABURNAMINE", "inchikey": "JBALUFGTAJXLSF-QXXIUIOUSA-N", "inchi": "InChI=1S/C12H22N2O/c1-3-9(2)12(15)13-10-6-8-14-7-4-5-11(10)14/h9-11H,3-8H2,1-2H3,(H,13,15)/t9?,10-,11+/m0/s1", "smiles": "CCC(C)C(=O)N[C@H]1CCN2[C@@H]1CCC2"}, {"compound_id": 3429448, "pref_name": "(3,5-DIBROMO-6-METHYLPYRIDIN-2-YLAMINO)METHYLENEDIPHOSPHONIC ACID ", "inchikey": "LWEGNLZHTHVUCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10Br2N2O6P2/c1-3-4(8)2-5(9)6(10-3)11-7(18(12,13)14)19(15,16)17/h2,7H,1H3,(H,10,11)(H2,12,13,14)(H2,15,16,17)", "smiles": "Cc1nc(NC(P(=O)(O)O)P(=O)(O)O)c(Br)cc1Br"}, {"compound_id": 3261220, "pref_name": "2,5,5-TRIMETHYLHEXAN-1-OL", "inchikey": "XBNGABCTADSMHF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-8(7-10)5-6-9(2,3)4/h8,10H,5-7H2,1-4H3", "smiles": "OCC(C)CCC(C)(C)C"}, {"compound_id": 3452355, "pref_name": "4-((1H-INDOL-3-YL)METHYLENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "SVXPVSWHWZLING-NHDPSOOVSA-N", "inchi": "InChI=1S/C19H12N2O2/c22-18-9-17(14-6-1-2-7-15(14)19(18)23)21-11-12-10-20-16-8-4-3-5-13(12)16/h1-11,20H/b21-11-", "smiles": "O=C1C=C(\\N=C/c2c[nH]c3ccccc23)c4ccccc4C1=O"}, {"compound_id": 3216687, "pref_name": "CYCLOHEXANEMETHANAMINE, 1,3,3-TRIMETHYL-N-(2-METHYLPROPYLIDENE)-5-[(2-METHYLPROPYLIDENE)AMINO]-", "inchikey": "JAQIHZHFSKQFEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34N2/c1-14(2)10-19-13-18(7)9-16(20-11-15(3)4)8-17(5,6)12-18/h10-11,14-16H,8-9,12-13H2,1-7H3", "smiles": "CC(C)C=NCC1(C)CC(CC(C)(C)C1)N=CC(C)C"}, {"compound_id": 3249376, "pref_name": "CYCLOHEXYLPROPYL PROPIONATE", "inchikey": "MIQANPZGMOPTKS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-3-11(14-12(13)4-2)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3", "smiles": "O=C(OC(CC)C1CCCCC1)CC"}, {"compound_id": 2324381, "pref_name": "FIRIBASTAT", "inchikey": "HJPXZXVKLGEMGP-YUMQZZPRSA-N", "inchi": "InChI=1S/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)/t7-,8-/m0/s1", "smiles": "N[C@@H](CCS(=O)(=O)O)CSSC[C@@H](N)CCS(=O)(=O)O"}, {"compound_id": 3437644, "pref_name": "1-(3-(4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)PROPYL)PYRROLIDIN-2-ONE", "inchikey": "GOTZIPNZLIXHGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClN3O/c18-15-5-1-2-6-16(15)20-13-11-19(12-14-20)8-4-10-21-9-3-7-17(21)22/h1-2,5-6H,3-4,7-14H2", "smiles": "Clc1ccccc1N2CCN(CCCN3CCCC3=O)CC2"}, {"compound_id": 3427117, "pref_name": "BENZYL 3,4-DIBENZYL-5-FORMYL-1H-PYRROLE-2-CARBOXYLATE", "inchikey": "YMNXQSFLXVQYBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23NO3/c29-18-25-23(16-20-10-4-1-5-11-20)24(17-21-12-6-2-7-13-21)26(28-25)27(30)31-19-22-14-8-3-9-15-22/h1-15,18,28H,16-17,19H2", "smiles": "O=Cc1[nH]c(C(=O)OCc2ccccc2)c(Cc3ccccc3)c1Cc4ccccc4"}, {"compound_id": 3249614, "pref_name": "N-[2-(DIETHYLAMINO)ETHYL]-4-ETHOXYBENZAMIDE MONOHYDROCHLORIDE", "inchikey": "DBBNMTPWROZAFK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24N2O2.ClH/c1-4-17(5-2)12-11-16-15(18)13-7-9-14(10-8-13)19-6-3;/h7-10H,4-6,11-12H2,1-3H3,(H,16,18);1H", "smiles": "Cl.O=C(NCCN(CC)CC)C1=CC=C(OCC)C=C1"}, {"compound_id": 3229913, "pref_name": "TIARAMIDE", "inchikey": "HTJXMOGUGMSZOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,12-13,20H,3-8,10H2/t12-,13+/m0/s1", "smiles": "[Cl-].OCCN1CCN(CC1)C(=O)CN1C2C=C(Cl)C=CC2SC1=O.[H+]"}, {"compound_id": 3205384, "pref_name": "BIS[4-[(3-CARBOXY-4-HYDROXYPHENYL)AZO]-2-METHOXYNAPHTHALENE-1-DIAZONIUM] SULPHATE", "inchikey": "PBYLPYDNZFJAQH-UHFFFAOYSA-N", "inchi": "InChI=1/2C18H12N4O4.H2O4S/c2*1-26-16-9-14(11-4-2-3-5-12(11)17(16)20-19)22-21-10-6-7-15(23)13(8-10)18(24)25;1-5(2,3)4/h2*2-9H,1H3,(H-,22,23,24,25);(H2,1,2,3,4)", "smiles": "N#[N+]C1=C(OC)C=C(N=NC2=CC=C(O)C(=C2)C(=O)O)C=3C=CC=CC13.N#[N+]C1=C(OC)C=C(N=NC2=CC=C(O)C(=C2)C(=O)O)C=3C=CC=CC13.O=S(=O)([O-])[O-]"}, {"compound_id": 3218441, "pref_name": "CHRYSAMINE G", "inchikey": "DPUXHVRJQOKZBV-QAVVBOBSSA-N", "inchi": "InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,19-20H,(H,33,34)(H,35,36)/b29-27+,30-28+", "smiles": "[Na+].[Na+].[O-]C(=O)C1=CC(C=CC1=O)=N/Nc2ccc(cc2)c3ccc(NN=C/4C=CC(=O)C(=C4)C([O-])=O)cc3"}, {"compound_id": 3428894, "pref_name": "AVERMECTIN B1A", "inchikey": "RRZXIRBKKLTSOM-HVJGFLBESA-N", "inchi": "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33?,34-,35?,36-,37-,38?,39?,40+,41-,42-,43?,44-,45?,47+,48+/m0/s1", "smiles": "CCC(C)C1O[C@@]2(C[C@@H]3CC(C\\C=C(/C)\\[C@@H](OC4C[C@H](OC)[C@@H](OC5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/COC7[C@H](O)C(=CC(C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C"}, {"compound_id": 3248811, "pref_name": "6-HYDROXYMELATONIN", "inchikey": "OMYMRCXOJJZYKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)", "smiles": "CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O"}, {"compound_id": 3217165, "pref_name": "2-BUTOXYETHYL ISOBUTYRATE", "inchikey": "MTMWBRRXQJCYSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c1-4-5-6-12-7-8-13-10(11)9(2)3/h9H,4-8H2,1-3H3", "smiles": "CCCCOCCOC(=O)C(C)C"}, {"compound_id": 3231310, "pref_name": "1,5-DIAMINODIBROMO-4,8-DIHYDROXYANTHRAQUINONE", "inchikey": "HGUBNCBSHOOOLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H8Br2N2O4/c15-3-2-6(19)8-9(11(3)18)14(22)10-7(13(8)21)5(17)1-4(16)12(10)20/h1-2,19-20H,17-18H2", "smiles": "O=C1C=2C(O)=CC(Br)=C(N)C2C(=O)C=3C(O)=C(Br)C=C(N)C13"}, {"compound_id": 3221879, "pref_name": "5-ALLYL-5-BUTYLBARBITURIC ACID", "inchikey": "RRWVWLGUQPLOMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3/c1-3-5-7-11(6-4-2)8(14)12-10(16)13-9(11)15/h4H,2-3,5-7H2,1H3,(H2,12,13,14,15,16)", "smiles": "CCCCC1(CC=C)C(=O)NC(=O)NC1=O"}, {"compound_id": 3252173, "pref_name": "1,1-DIETHOXYHEX-2-ENE", "inchikey": "WMQKYHTZGYIHHD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h8-10H,4-7H2,1-3H3", "smiles": "CCOC(C=CCCC)OCC"}, {"compound_id": 3213997, "pref_name": "PENETHAMATE", "inchikey": "AFKRZUUZFWTBCC-WSTZPKSXSA-N", "inchi": "InChI=1S/C22H31N3O4S/c1-5-24(6-2)12-13-29-21(28)18-22(3,4)30-20-17(19(27)25(18)20)23-16(26)14-15-10-8-7-9-11-15/h7-11,17-18,20H,5-6,12-14H2,1-4H3,(H,23,26)/t17-,18+,20-/m1/s1", "smiles": "CCN(CC)CCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C2=O"}, {"compound_id": 3244661, "pref_name": "1H,1H,2H-PERFLUOROCYCLOPENTANE", "inchikey": "IDBYQQQHBYGLEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3F7/c6-2-1-3(7,8)5(11,12)4(2,9)10/h2H,1H2", "smiles": "FC1CC(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3455431, "pref_name": "2-(4-BROMO-3-PHENYLISOXAZOL-5-YLOXY)-N-METHYL-N-PHENYLACETAMIDE", "inchikey": "SSEFXJDFHUOOLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrN2O3/c1-21(14-10-6-3-7-11-14)15(22)12-23-18-16(19)17(20-24-18)13-8-4-2-5-9-13/h2-11H,12H2,1H3", "smiles": "CN(C(=O)COc1onc(c1Br)c2ccccc2)c3ccccc3"}, {"compound_id": 3198901, "pref_name": "1-PHENYL-3-(PYRROLIDIN-1-YL)PROPAN-1-ONE", "inchikey": "WRSWNYCNECGVNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO/c15-13(12-6-2-1-3-7-12)8-11-14-9-4-5-10-14/h1-3,6-7H,4-5,8-11H2", "smiles": "O=C(CCN1CCCC1)c1ccccc1"}, {"compound_id": 3435295, "pref_name": "ETHYL 2-((5-(PYRIDIN-3-YL)-1H-1,2,4-TRIAZOL-3-YL)DISULFANYL)BENZOATE", "inchikey": "QNWZFNFGLGJRLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O2S2/c1-2-22-15(21)12-7-3-4-8-13(12)23-24-16-18-14(19-20-16)11-6-5-9-17-10-11/h3-10H,2H2,1H3,(H,18,19,20)", "smiles": "CCOC(=O)c1ccccc1SSc2n[nH]c(n2)c3cccnc3"}, {"compound_id": 3456918, "pref_name": "(E)-(2-((2,4-DICHLOROPHENOXY)METHYL)PHENYL)(1,3,4-OXADIAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "QPSICYPRHFRFAA-CJLVFECKSA-N", "inchi": "InChI=1S/C17H13Cl2N3O3/c1-23-22-16(17-21-20-10-25-17)13-5-3-2-4-11(13)9-24-15-7-6-12(18)8-14(15)19/h2-8,10H,9H2,1H3/b22-16+", "smiles": "CO\\N=C(\\c1ocnn1)/c2ccccc2COc3ccc(Cl)cc3Cl"}, {"compound_id": 3208146, "pref_name": "2-(HYDROXYMETHYL)-2-(((1-OXODOCOSYL)OXY)METHYL)PROPANE-1,3-DIYL DIDOCOSANOATE", "inchikey": "VKOJUMXWQCTCFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C71H138O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-68(73)76-65-71(64-72,66-77-69(74)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-78-70(75)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h72H,4-67H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3218472, "pref_name": "1,3,5-TRICHLORO-2,4,6-TRINITROBENZENE", "inchikey": "LZMONXBJUOXABQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Cl3N3O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16", "smiles": "[O-][N+](=O)c1c(Cl)c(c(Cl)c(c1Cl)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3195245, "pref_name": "2,2',6,6'-TETRACHLOROBISPHENOL A", "inchikey": "KYPYTERUKNKOLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3", "smiles": "CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1"}, {"compound_id": 3258925, "pref_name": "1,4-DICHLORODIBENZO-P-DIOXIN", "inchikey": "MBMUPQZSDWVPQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O2/c13-7-5-6-8(14)12-11(7)15-9-3-1-2-4-10(9)16-12/h1-6H", "smiles": "ClC1=CC=C(Cl)C2=C1OC1=CC=CC=C1O2"}, {"compound_id": 3429168, "pref_name": "4-(5-METHYL-5H-[1,3]DIOXOLO[4,5-F]INDOL-7-YL)-2,4-DIOXO-BUTYRIC ACID METHYL ESTER ", "inchikey": "JVOFECZSVPXCPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO6/c1-16-6-9(11(17)5-12(18)15(19)20-2)8-3-13-14(4-10(8)16)22-7-21-13/h3-4,6H,5,7H2,1-2H3", "smiles": "COC(=O)C(=O)CC(=O)c1cn(C)c2cc3OCOc3cc12"}, {"compound_id": 3212301, "pref_name": "2,2,4-TRIOXO-6-METHYL-1-OXA-2-THIA(VI)-3-AZA-5-CYCLOHEXENE-3-IDE", "inchikey": "YGCFIWIQZPHFLU-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)/p-1", "smiles": "CC1=CC(=O)[N-]S(=O)(=O)O1"}, {"compound_id": 3195637, "pref_name": "N-METHYLETHANOLAMINE", "inchikey": "OPKOKAMJFNKNAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3", "smiles": "CNCCO"}, {"compound_id": 3261597, "pref_name": "DECAHYDRO-2-NAPHTHYL PROPIONATE", "inchikey": "OZTDQTXYXZFKJA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-2-13(14)15-12-8-7-10-5-3-4-6-11(10)9-12/h10-12H,2-9H2,1H3", "smiles": "O=C(OC1CCC2CCCCC2C1)CC"}, {"compound_id": 3246397, "pref_name": "BIS(2-AMINOETHYL) ETHYL PHOSPHATE", "inchikey": "ZDERHIYDYLUKHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H17N2O4P/c1-2-10-13(9,11-5-3-7)12-6-4-8/h2-8H2,1H3", "smiles": "CCOP(=O)(OCCN)OCCN"}, {"compound_id": 3232381, "pref_name": "2-CYANO-4'-METHYLBIPHENYL", "inchikey": "ZGQVZLSNEBEHFN-UHFFFAOYSA-N", "smiles": "C(#N)C1=C(C=CC=C1)C1=CC=C(C=C1)C"}, {"compound_id": 3456557, "pref_name": "(Z)-3-(4-BROMOPHENYLIMINO)HEXAHYDRO-1H-[1,3,4]THIADIAZOLO[3,4-A][1,2]DIAZEPINE-1-THIONE", "inchikey": "MIWGCRVVVKQAHI-QINSGFPZSA-N", "inchi": "InChI=1S/C13H14BrN3S2/c14-10-4-6-11(7-5-10)15-12-16-8-2-1-3-9-17(16)13(18)19-12/h4-7H,1-3,8-9H2/b15-12-", "smiles": "Brc1ccc(cc1)\\N=C\\2/SC(=S)N3CCCCCN23"}, {"compound_id": 3430523, "pref_name": "REYNOUTRIN", "inchikey": "PZZRDJXEMZMZFD-BWYUNELBSA-N", "inchi": "InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1", "smiles": "O[C@@H]1CO[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H]1O"}, {"compound_id": 3222769, "pref_name": "N-ACETYL-DL-HOMOCYSTEINE", "inchikey": "REYLLNRLWCBKCM-YFKPBYRVSA-N", "inchi": "InChI=1/C6H11NO3S/c1-4(8)7-5(2-3-11)6(9)10/h5,11H,2-3H2,1H3,(H,7,8)(H,9,10)", "smiles": "O=C(O)C(NC(=O)C)CCS"}, {"compound_id": 3252219, "pref_name": "4,4'-THIOBIS(2,6-XYLENOL)", "inchikey": "JPSMTGONABILTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2S/c1-9-5-13(6-10(2)15(9)17)19-14-7-11(3)16(18)12(4)8-14/h5-8,17-18H,1-4H3", "smiles": "Cc1cc(Sc2cc(C)c(O)c(C)c2)cc(C)c1O"}, {"compound_id": 3249114, "pref_name": "SPIROTETRAMAT-KETOHYDROXY", "inchikey": "XOVCVOLJZHNHLA-GESSKKQQSA-N", "inchi": "InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)/t13-,17+,18?", "smiles": "Cc1cc(c(C)cc1)C3(O)C(=O)N[C@]2(CC[C@H](CC2)OC)C3=O"}, {"compound_id": 3440494, "pref_name": "2-CHLORO-(3'-CHLORO)CINNAMANILIDE", "inchikey": "PZWYGVRIPLLNDN-CMDGGOBGSA-N", "inchi": "InChI=1S/C15H11Cl2NO/c16-12-5-3-4-11(10-12)8-9-15(19)18-14-7-2-1-6-13(14)17/h1-10H,(H,18,19)/b9-8+", "smiles": "Clc1cccc(\\C=C\\C(=O)Nc2ccccc2Cl)c1"}, {"compound_id": 3237572, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]-4-[(2,4,6-TRIMETHYLPHENYL)AMINO]-", "inchikey": "RFROTQNVJNTBLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H40N2O3/c1-21-17-22(2)33(23(3)18-21)39-28-19-29(42-25-15-13-24(14-16-25)37(7,8)20-36(4,5)6)32(38)31-30(28)34(40)26-11-9-10-12-27(26)35(31)41/h9-19,39H,20,38H2,1-8H3", "smiles": "Cc1cc(C)c(Nc2cc(Oc3ccc(cc3)C(C)(C)CC(C)(C)C)c(N)c3c2C(=O)c2c(cccc2)C3=O)c(C)c1"}, {"compound_id": 3428070, "pref_name": "3-(6-(3-ACETAMIDOPHENYL)PYRIDIN-3-YL)-2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID ", "inchikey": "NSEJZAIHKRDRQH-WCSIJFPASA-N", "inchi": "InChI=1S/C27H34N4O5S/c1-16(2)23(37)24(33)31-27(11-4-5-12-27)26(36)30-22(25(34)35)13-18-9-10-21(28-15-18)19-7-6-8-20(14-19)29-17(3)32/h6-10,14-16,22-23,37H,4-5,11-13H2,1-3H3,(H,29,32)(H,30,36)(H,31,33)(H,34,35)/t22?,23-/m0/s1", "smiles": "CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(nc2)c3cccc(NC(=O)C)c3)C(=O)O"}, {"compound_id": 3240947, "pref_name": "PHENOL, 2-(1-PROPYLPENTYL)-", "inchikey": "RBSPWYFBQCZMNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13)15/h6-7,10-12,15H,3-5,8-9H2,1-2H3", "smiles": "CCCCC(CCC)c1ccccc1O"}, {"compound_id": 3244599, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-PENTADECAOXAHEPTATETRACONTANE-1,47-DIOL", "inchikey": "DHORSBRLGKJPFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O17/c33-1-3-35-5-7-37-9-11-39-13-15-41-17-19-43-21-23-45-25-27-47-29-31-49-32-30-48-28-26-46-24-22-44-20-18-42-16-14-40-12-10-38-8-6-36-4-2-34/h33-34H,1-32H2", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3437854, "pref_name": "1-(4-BROMOPHENYL)-4-[(BENZOTHIOAZOL-2-YL)THIO]PHTHALAZINE", "inchikey": "BSUHEIRPCRMCMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12BrN3S2/c22-14-11-9-13(10-12-14)19-15-5-1-2-6-16(15)20(25-24-19)27-21-23-17-7-3-4-8-18(17)26-21/h1-12H", "smiles": "Brc1ccc(cc1)c2nnc(Sc3nc4ccccc4s3)c5ccccc25"}, {"compound_id": 3208512, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 5-[[4-CHLORO-6-[[4-[[4-CHLORO-6-[(3-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULFOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULFOPHENYL)AZO]-, PENTASODIUM SALT", "inchikey": "YRHAQMOYSPBQTN-UHFFFAOYSA-I", "inchi": "InChI=1/C34H24Cl2N12O16S5.5Na/c35-29-41-31(37-16-4-3-5-18(12-16)65(50,51)52)45-32(42-29)38-17-8-9-20(24(13-17)68(59,60)61)39-33-43-30(36)44-34(46-33)40-22-14-19(66(53,54)55)10-15-11-25(69(62,63)64)27(28(49)26(15)22)48-47-21-6-1-2-7-23(21)67(56,57)58;;;;;/h1-14,49H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,37,38,41,42,45)(H2,39,40,43,44,46);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC=C(NC4=NC(Cl)=NC(=N4)NC5=CC(=CC6=CC(=C(N=NC=7C=CC=CC7S(=O)(=O)[O-])C(O)=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-]"}, {"compound_id": 3217404, "pref_name": "DISODIUM 2,2'-[(3,3'-DIMETHOXY-4,4'-BIPHENYLYLENE)BIS[AZO(METHYLIMINO)]]DI(ETHANESULPHONATE)", "inchikey": "UIEIWIDQHVCSAJ-UHFFFAOYSA-L", "inchi": "InChI=1/C20H24N6O8S2.2Na/c1-33-19-11-15(3-5-17(19)25-23-13-21-7-9-35(27,28)29)16-4-6-18(20(12-16)34-2)26-24-14-22-8-10-36(30,31)32;;/h3-6,11-14H,7-10H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/rC20H22N6Na2O8S2/c1-33-19-11-15(3-5-17(19)25-23-13-21-7-9-37(29,30)35-27)16-4-6-18(20(12-16)34-2)26-24-14-22-8-10-38(31,32)36-28/h3-6,11-14H,7-10H2,1-2H3", "smiles": "COc1cc(ccc1N=NC=NCCS(=O)(=O)O[Na])c2ccc(N=NC=NCCS(=O)(=O)O[Na])c(OC)c2"}, {"compound_id": 3204053, "pref_name": "DIMETHYL 5-NITROISOPHTHALATE", "inchikey": "GGTSJKFPGKFLCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3", "smiles": "COC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)OC"}, {"compound_id": 3194153, "pref_name": "1,4-BIS(ISOCYANATOMETHYL)CYCLOHEXANE", "inchikey": "ROHUXHMNZLHBSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c13-7-11-5-9-1-2-10(4-3-9)6-12-8-14/h9-10H,1-6H2/t9-,10+", "smiles": "O=C=NCC1CCC(CN=C=O)CC1"}, {"compound_id": 3207012, "pref_name": "3,4-DIFLUOROBENZOIC ACID", "inchikey": "FPENCTDAQQQKNY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)", "smiles": "O=C(O)C1=CC=C(F)C(F)=C1"}, {"compound_id": 3235011, "pref_name": "3-CHLOROBUTYRONITRILE", "inchikey": "USFXKDONTUYBAU-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6ClN/c1-4(5)2-3-6/h4H,2H2,1H3", "smiles": "N#CCC(Cl)C"}, {"compound_id": 3201490, "pref_name": "N,N-DIBUTYLFORMAMIDE", "inchikey": "NZMAJUHVSZBJHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO/c1-3-5-7-10(9-11)8-6-4-2/h9H,3-8H2,1-2H3", "smiles": "CCCCN(CCCC)C=O"}, {"compound_id": 3257701, "pref_name": "2-METHYLBUTYL 4-(DIMETHYLAMINO)BENZOATE", "inchikey": "DDFJYMPPPJNZME-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21NO2/c1-5-11(2)10-17-14(16)12-6-8-13(9-7-12)15(3)4/h6-9,11H,5,10H2,1-4H3", "smiles": "O=C(OCC(C)CC)C1=CC=C(C=C1)N(C)C"}, {"compound_id": 3236418, "pref_name": "HEXADECANOIC ACID, 2-METHYLPROPYL ESTER", "inchikey": "OJIBJRXMHVZPLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19(2)3/h19H,4-18H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(C)C"}, {"compound_id": 3233160, "pref_name": "3-HYDROXYBUTYL SALICYLATE", "inchikey": "GOWRHHXEUNPVIC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O4/c1-8(12)6-7-15-11(14)9-4-2-3-5-10(9)13/h2-5,8,12-13H,6-7H2,1H3", "smiles": "O=C(OCCC(O)C)C=1C=CC=CC1O"}, {"compound_id": 3196142, "pref_name": "N-(2-ETHYL-6-METHYLPHENYL)-3-OXOBUTYRAMIDE", "inchikey": "TXIFNAIHABCDSX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17NO2/c1-4-11-7-5-6-9(2)13(11)14-12(16)8-10(3)15/h5-7H,4,8H2,1-3H3,(H,14,16)", "smiles": "O=C(NC=1C(=CC=CC1CC)C)CC(=O)C"}, {"compound_id": 3440418, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((2-((E)-3-(3-METHOXYPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "BMHZZWBOMWMOER-OSTGZTDHSA-N", "inchi": "InChI=1S/C28H26O6/c1-31-19-25(28(30)33-3)23-12-5-4-10-21(23)18-34-27-14-7-6-13-24(27)26(29)16-15-20-9-8-11-22(17-20)32-2/h4-17,19H,18H2,1-3H3/b16-15+,25-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccccc2C(=O)\\C=C\\c3cccc(OC)c3"}, {"compound_id": 3220947, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-[4-(METHYLTHIO)PHENOXY]-", "inchikey": "WXOSHVARKGGGQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO4S/c1-27-12-8-6-11(7-9-12)26-16-10-15(23)17-18(19(16)22)21(25)14-5-3-2-4-13(14)20(17)24/h2-10,23H,22H2,1H3", "smiles": "CSc1ccc(Oc2c(N)c3c(c(O)c2)C(=O)c2ccccc2C3=O)cc1"}, {"compound_id": 3250713, "pref_name": "PHENOL, 2,4-BIS(1,1-DIMETHYLETHYL)-6-(1-PHENYLETHYL)-", "inchikey": "XOVCWYXPFJNQLU-UHFFFAOYSA-N", "inchi": "InChI=1/C22H30O/c1-15(16-11-9-8-10-12-16)18-13-17(21(2,3)4)14-19(20(18)23)22(5,6)7/h8-15,23H,1-7H3", "smiles": "CC(C1=CC=CC=C1)C1=CC(=CC(=C1O)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3213880, "pref_name": "ACETYLDIHYDROCODEINE", "inchikey": "LGGDXXJAGWBUSL-BKRJIHRRSA-N", "inchi": "InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1", "smiles": "COc1c2O[C@H]3[C@H](CC[C@H]4[C@H]5Cc(cc1)c2[C@@]34CCN5C)OC(=O)C"}, {"compound_id": 3436974, "pref_name": "3-{2-[4-(4-FLUORO-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-5-PHENYLOXAZOLIDINE-2,4-DIONE", "inchikey": "NGKFPBYOWOUBLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22FN3O3/c22-17-6-8-18(9-7-17)24-13-10-23(11-14-24)12-15-25-20(26)19(28-21(25)27)16-4-2-1-3-5-16/h1-9,19H,10-15H2", "smiles": "Fc1ccc(cc1)N2CCN(CCN3C(=O)OC(C3=O)c4ccccc4)CC2"}, {"compound_id": 3202150, "pref_name": "2,2',3,4,5',6-HEXABROMOBIPHENYL", "inchikey": "HHVQNEPCJRJARM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-5-1-2-7(14)6(3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H", "smiles": "BrC1=CC=C(Br)C(=C1)C1=C(Br)C=C(Br)C(Br)=C1Br"}, {"compound_id": 3231733, "pref_name": "AMOXICILLIN, L-", "inchikey": "LSQZJLSUYDQPKJ-BBGACYKPSA-N", "inchi": "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10+,11-,14+/m0/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)C3=CC=C(O)C=C3)C(=O)N2[C@H]1C(O)=O"}, {"compound_id": 3195493, "pref_name": "METHYL (R)-AMINO(4-HYDROXYPHENYL)ACETATE", "inchikey": "SZBDOFWNZVHVGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8,11H,10H2,1H3", "smiles": "COC(=O)C(N)c1ccc(O)cc1"}, {"compound_id": 3244974, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2-[[2-(DIMETHYLAMINO)ETHYL]THIO]-4-(PHENYLAMINO)-", "inchikey": "MKHJJUBOMCBUMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O2S/c1-27(2)12-13-30-19-14-18(26-15-8-4-3-5-9-15)20-21(22(19)25)24(29)17-11-7-6-10-16(17)23(20)28/h3-11,14,26H,12-13,25H2,1-2H3", "smiles": "CN(C)CCSc1cc(Nc2ccccc2)c2C(=O)c3c(cccc3)C(=O)c2c1N"}, {"compound_id": 3225865, "pref_name": "BIS(2-AMINOETHYL) HEXADECYL PHOSPHATE", "inchikey": "CYRYFJMOBJULDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H45N2O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-27(23,25-19-16-21)26-20-17-22/h2-22H2,1H3", "smiles": "O=P(OCCN)(OCCN)OCCCCCCCCCCCCCCCC"}, {"compound_id": 3249982, "pref_name": "3-HYDROXYDIHYDROFURAN-2(3H)-ONE", "inchikey": "FWIBCWKHNZBDLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O3/c5-3-1-2-7-4(3)6/h3,5H,1-2H2", "smiles": "OC1CCOC1=O"}, {"compound_id": 3431183, "pref_name": "PHENAZINE-1-CARBOXYLIC ACID", "inchikey": "JGCSKOVQDXEQHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)", "smiles": "OC(=O)c1cccc2nc3ccccc3nc12"}, {"compound_id": 3255502, "pref_name": "5-CYANOISOPHTHALIC ACID", "inchikey": "YKADUTAIRWMMFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5NO4/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H,(H,11,12)(H,13,14)", "smiles": "OC(=O)c1cc(cc(c1)C#N)C(=O)O"}, {"compound_id": 3259324, "pref_name": "ALPHA,4-DICHLORO-2-NITROTOLUENE", "inchikey": "OMPHLGROCARZOU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5Cl2NO2/c8-4-5-1-2-6(9)3-7(5)10(11)12/h1-3H,4H2", "smiles": "O=[N+]([O-])C1=CC(Cl)=CC=C1CCl"}, {"compound_id": 3235407, "pref_name": "HEXYL NICOTINATE", "inchikey": "RVYGVBZGSFLJKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3", "smiles": "CCCCCCOC(=O)c1cccnc1"}, {"compound_id": 3202612, "pref_name": "DACINOSTAT", "inchikey": "BWDQBBCUWLSASG-MDZDMXLPSA-N", "inchi": "InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+", "smiles": "OCCN(CCc1c[nH]c2ccccc12)Cc3ccc(C=CC(=O)NO)cc3"}, {"compound_id": 3429393, "pref_name": "2-(2-ETHOXYPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "HFBYEWCRVYBTHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO2/c1-2-19-16-11-7-6-10-14(16)17-18-15(12-20-17)13-8-4-3-5-9-13/h3-11,15H,2,12H2,1H3", "smiles": "CCOc1ccccc1C2=NC(CO2)c3ccccc3"}, {"compound_id": 3230231, "pref_name": "ALGINIC ACID", "inchikey": "XJKJWTWGDGIQRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O12/c1-3-4(15)5(16)9(11(24-3)13(21)22)25-14-7(18)6(17)8(23-2)10(26-14)12(19)20/h3-11,14-18H,1-2H3,(H,19,20)(H,21,22)/t3-,4+,5+,6+,7-,8-,9-,10+,11-,14+/m0/s1", "smiles": "C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)OC)O)O)O)O"}, {"compound_id": 3256744, "pref_name": "(Z,E,Z)-UNDECA-1,3,5,8-TETRAENE", "inchikey": "JXRWPVZILDJGFO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16/c1-3-5-7-9-11-10-8-6-4-2/h3,5-9,11H,1,4,10H2,2H3", "smiles": "C=CC=CC=CCC=CCC"}, {"compound_id": 3234186, "pref_name": "DIISONONYL ADIPATE", "inchikey": "AYWLCKHHUFBVGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4/h21-22H,5-20H2,1-4H3", "smiles": "CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C"}, {"compound_id": 3193920, "pref_name": "CYCLOPENTYLPHENYLACETIC ACID", "inchikey": "BCJIDGDYYYBNNB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O2/c14-13(15)12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,15)", "smiles": "O=C(O)C(C=1C=CC=CC1)C2CCCC2"}, {"compound_id": 3443231, "pref_name": "7-(4-BUTYLPIPERAZIN-1-YL)-1-CYCLOPROPYL-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "UEPZBHFJMIEVDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O3/c1-2-3-8-22-9-11-23(12-10-22)16-6-7-17-19(13-16)24(15-4-5-15)14-18(20(17)25)21(26)27/h6-7,13-15H,2-5,8-12H2,1H3,(H,26,27)", "smiles": "CCCCN1CCN(CC1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O"}, {"compound_id": 3194712, "pref_name": "3-BROMO-3-(4-CHLOROBENZOYL)PROPIONIC ACID", "inchikey": "IGOYRYSKKLREIH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8BrClO3/c11-8(5-9(13)14)10(15)6-1-3-7(12)4-2-6/h1-4,8H,5H2,(H,13,14)", "smiles": "O=C(O)CC(Br)C(=O)C1=CC=C(Cl)C=C1"}, {"compound_id": 3202416, "pref_name": "METHYL 2,3-DI-O-METHYL-A-D-GLUCOPYRANOSIDE", "inchikey": "NTTFSNRBMIOKLX-ZEBDFXRSSA-N", "inchi": "InChI=1/C9H18O6/c1-12-7-6(11)5(4-10)15-9(14-3)8(7)13-2/h5-11H,4H2,1-3H3", "smiles": "OCC1OC(OC)C(OC)C(OC)C1O"}, {"compound_id": 3217814, "pref_name": "8-PRENYLNARINGENIN", "inchikey": "LPEPZZAVFJPLNZ-SFHVURJKSA-N", "inchi": "InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1", "smiles": "CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O)C"}, {"compound_id": 3259183, "pref_name": "2-HEXYLCYCLOPENT-2-EN-1-OL", "inchikey": "VESRTLCRBMYPCA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h8,11-12H,2-7,9H2,1H3", "smiles": "OC1C(=CCC1)CCCCCC"}, {"compound_id": 3211370, "pref_name": "ISOTRIDECYL ISONONANOATE", "inchikey": "SKMJTOFLXWKGKH-UHFFFAOYSA-N", "inchi": "InChI=1/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3", "smiles": "O=C(OCCCCCCCCCCC(C)C)CCCCCC(C)C"}, {"compound_id": 3452068, "pref_name": "5-(5-METHYL-2-PHENYL-1H-INDOL-3-YL)-7-PHENYLPYRIDO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "BXIYAWZQDDSDJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21N5/c1-17-12-13-22-20(14-17)24(26(32-22)19-10-6-3-7-11-19)21-15-23(18-8-4-2-5-9-18)33-28-25(21)27(29)30-16-31-28/h2-16,32H,1H3,(H2,29,30,31,33)", "smiles": "Cc1ccc2[nH]c(c3ccccc3)c(c4cc(nc5ncnc(N)c45)c6ccccc6)c2c1"}, {"compound_id": 3226185, "pref_name": "6-METHOXYSALICYLALDEHYDE", "inchikey": "DZJPDDVDKXHRLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-11-8-4-2-3-7(10)6(8)5-9/h2-5,10H,1H3", "smiles": "COc1c(C=O)c(O)ccc1"}, {"compound_id": 3218498, "pref_name": "1H-INDOLE, 1-METHYL-2-PHENYL-", "inchikey": "SFWZZSXCWQTORH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N/c1-16-14-10-6-5-9-13(14)11-15(16)12-7-3-2-4-8-12/h2-11H,1H3", "smiles": "Cn1c(cc2c1cccc2)c1ccccc1"}, {"compound_id": 3457105, "pref_name": "DIETHYL 2-CYANO-5-(DIMETHYLAMINO)-1,3-DITHIAN-2-YLPHOSPHONATE", "inchikey": "QITNMZDOCCPRMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N2O3PS2/c1-5-15-17(14,16-6-2)11(9-12)18-7-10(8-19-11)13(3)4/h10H,5-8H2,1-4H3", "smiles": "CCOP(=O)(OCC)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3451979, "pref_name": "N-FURFURYLIDENE-O-ANISIDINE", "inchikey": "RPIRXNPHWDDOCV-UKTHLTGXSA-N", "inchi": "InChI=1S/C12H11NO2/c1-14-12-7-3-2-6-11(12)13-9-10-5-4-8-15-10/h2-9H,1H3/b13-9+", "smiles": "COc1ccccc1\\N=C\\c2occc2"}, {"compound_id": 3218310, "pref_name": "M-PHENYLENEDIOXYDI(ACETIC ACID)", "inchikey": "ZVMAGJJPTALGQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O6/c11-9(12)5-15-7-2-1-3-8(4-7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)COc1cc(OCC(=O)O)ccc1"}, {"compound_id": 3448914, "pref_name": "N-{5-[2-(1-PIPERIDINESULFAMOYL)-4,5-DIMETHOXY-BENZYL]-1,3,4-THIADIAZOL-2-YL}-N-(P-CHLOROLPHENYL)AMINE.", "inchikey": "HNKHUXUEZSVMTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClN4O4S2/c1-30-18-12-15(13-21-25-26-22(32-21)24-17-8-6-16(23)7-9-17)20(14-19(18)31-2)33(28,29)27-10-4-3-5-11-27/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,24,26)", "smiles": "COc1cc(Cc2nnc(Nc3ccc(Cl)cc3)s2)c(cc1OC)S(=O)(=O)N4CCCCC4"}, {"compound_id": 3435088, "pref_name": "CIS-(1R,8S)-5-(6-CHLORO-PYRIDIN-3-YLMETHYL)-7-NITRO-12-OXA-2,5-DIAZA-TRICYCLO[6.3.1.0*2,6*]DODEC-6-ENE", "inchikey": "XFRZOMVOLXEWIA-WCQYABFASA-N", "inchi": "InChI=1S/C15H17ClN4O3/c16-12-5-4-10(8-17-12)9-18-6-7-19-13-3-1-2-11(23-13)14(15(18)19)20(21)22/h4-5,8,11,13H,1-3,6-7,9H2/t11-,13+/m0/s1", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H]4CCC[C@@H]1O4"}, {"compound_id": 3437974, "pref_name": "ETHYL 2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)-3-(4-HYDROXYPHENYL)ACRYLATE", "inchikey": "AHLSQSBCPPDODS-HZHRSRAPSA-N", "inchi": "InChI=1S/C27H23NO6S/c1-2-33-26(31)23(15-17-3-9-20(29)10-4-17)19-7-13-22(14-8-19)34-21-11-5-18(6-12-21)16-24-25(30)28-27(32)35-24/h3-15,24,29H,2,16H2,1H3,(H,28,30,32)/b23-15+", "smiles": "CCOC(=O)\\C(=C\\c1ccc(O)cc1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3450087, "pref_name": "5-[[4-(2,3-DIMETHOXYBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "HBBGKCJQBGZDDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O5S/c1-24-15-5-3-4-13(16(15)25-2)18(23)26-12-8-6-11(7-9-12)10-14-17(22)21-19(27)20-14/h3-9,14H,10H2,1-2H3,(H2,20,21,22,27)", "smiles": "COc1cccc(C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2)c1OC"}, {"compound_id": 3451933, "pref_name": "4-{4-[(1E)-3-(4-BENZYLPIPERIDIN-1-YL)-3-OXOPROP-1-EN-1-YL]-1-PHENYL-1H-PYRAZOL-3-YL}PYRIDINE", "inchikey": "CVLCEFGKMHTFMD-VAWYXSNFSA-N", "inchi": "InChI=1S/C29H28N4O/c34-28(32-19-15-24(16-20-32)21-23-7-3-1-4-8-23)12-11-26-22-33(27-9-5-2-6-10-27)31-29(26)25-13-17-30-18-14-25/h1-14,17-18,22,24H,15-16,19-21H2/b12-11+", "smiles": "O=C(\\C=C\\c1cn(nc1c2ccncc2)c3ccccc3)N4CCC(Cc5ccccc5)CC4"}, {"compound_id": 3445467, "pref_name": "ISOSTRYCHNOBILINE", "inchikey": "MNUQIXNYDNSAOS-FHRZPBIJSA-N", "inchi": "InChI=1S/C40H48N4O2/c1-4-24-20-41-16-14-39-30-11-7-9-13-32(30)44-36(39)28(26(24)18-33(39)41)22-46-38(44)35-27-19-34-40(15-17-42(34)21-25(27)5-2)29-10-6-8-12-31(29)43(23(3)45)37(35)40/h5-13,24,26-28,33-38H,4,14-22H2,1-3H3/b25-5-/t24-,26+,27+,28-,33+,34+,35-,36+,37+,38-,39-,40-/m1/s1", "smiles": "CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5CO[C@H]([C@@H]6[C@H]7C[C@@H]8N(CC[C@]89[C@H]6N(C(=O)C)c%10ccccc9%10)C/C/7=C/C)N([C@H]35)c%11ccccc4%11"}, {"compound_id": 3210994, "pref_name": "2,4-DICHLORO-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE", "inchikey": "DPQYRXNRGNLPFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HCl2F3N2O4/c8-4-2(7(10,11)12)1-3(13(15)16)5(9)6(4)14(17)18/h1H", "smiles": "FC(F)(F)c1cc(c(Cl)c(c1Cl)N(=O)=O)N(=O)=O"}, {"compound_id": 3434294, "pref_name": "(E/Z)-13-(2-(2,3-DIMETHYLPHENOXY)PROPANOYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "ZVOMOPDMDAIREY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H39NO5/c1-20-14-12-17-24(21(20)2)31-22(3)26(29)32-27-23-15-10-8-6-4-5-7-9-11-18-25(28)30-19-13-16-23/h12,14,17,22H,4-11,13,15-16,18-19H2,1-3H3", "smiles": "CC(Oc1cccc(C)c1C)C(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3213643, "pref_name": "CHROMIUM (III) HYDROXIDE", "inchikey": "VQWFNAGFNGABOH-UHFFFAOYSA-K", "inchi": "InChI=1S/Cr.3H2O/h;3*1H2/q+3;;;/p-3", "smiles": "O[Cr](O)O"}, {"compound_id": 3244743, "pref_name": "ISOEICOSANE", "inchikey": "LEEDMQGKBNGPDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h20H,4-19H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3215981, "pref_name": "GALANTHINE", "inchikey": "VOIMPDXOQJYVDI-WNRNVDISSA-N", "smiles": "CO[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)C4=CC(=C(C=C4C3)OC)OC"}, {"compound_id": 3437700, "pref_name": "4-AMINO-1-HEPTYLPYRIDINIUM BROMIDE", "inchikey": "SPOKDAGMANNTIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2.BrH/c1-2-3-4-5-6-9-14-10-7-12(13)8-11-14;/h7-8,10-11,13H,2-6,9H2,1H3;1H", "smiles": "[Br-].CCCCCCC[n+]1ccc(N)cc1"}, {"compound_id": 3224225, "pref_name": "N,N,N-TRIMETHYLOCTADECAN-1-AMINIUM CHLORIDE", "inchikey": "VBIIFPGSPJYLRR-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3202297, "pref_name": "HEPTANE, 1,1-DIETHOXY-", "inchikey": "UGOCNHASEZIJFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h11H,4-10H2,1-3H3", "smiles": "CCCCCCC(OCC)OCC"}, {"compound_id": 3233564, "pref_name": "1,5-DIACETYLOCTAHYDRO-3-NITRO-7-NITROSO-1,3,5,7-TETRAZOCINE", "inchikey": "XEXPATDVDFKQOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N6O5/c1-7(15)10-3-12(9-17)4-11(8(2)16)6-13(5-10)14(18)19/h3-6H2,1-2H3", "smiles": "CC(=O)N1CN(CN(CN(C1)[N+](=O)[O-])C(=O)C)N=O"}, {"compound_id": 3442950, "pref_name": "3-(3-(3-CHLORO-4-METHYLPHENYL)UREIDO)-3-((3AS,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "PUOPVUNAOOSCGV-VXCBZECXSA-N", "inchi": "InChI=1S/C19H26ClN3O6/c1-9-5-6-10(7-11(9)20)22-18(25)23-12(8-13(21)24)14-15(26-4)16-17(27-14)29-19(2,3)28-16/h5-7,12,14-17H,8H2,1-4H3,(H2,21,24)(H2,22,23,25)/t12?,14?,15-,16+,17+/m1/s1", "smiles": "CO[C@@H]1C(O[C@H]2OC(C)(C)O[C@@H]12)C(CC(=O)N)NC(=O)Nc3ccc(C)c(Cl)c3"}, {"compound_id": 2320088, "pref_name": "MK-0249", "inchikey": "DDDZBLNULGDPGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3", "smiles": "Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1"}, {"compound_id": 3435208, "pref_name": "(1-(3-CHLOROPYRIDIN-2-YL)-5-(2-(CYCLOPROPYLCARBAMOYL)-6-METHYLPHENYLCARBAMOYL)-1H-PYRAZOL-3-YL)METHYL ACETATE", "inchikey": "MKNOGUBQPBYTKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN5O4/c1-13-5-3-6-17(22(31)26-15-8-9-15)20(13)27-23(32)19-11-16(12-33-14(2)30)28-29(19)21-18(24)7-4-10-25-21/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,26,31)(H,27,32)", "smiles": "CC(=O)OCc1cc(C(=O)Nc2c(C)cccc2C(=O)NC3CC3)n(n1)c4ncccc4Cl"}, {"compound_id": 2127086, "pref_name": "JNJ-41443532", "inchikey": "CFKBNYUHQSQBSX-CYWCHRQTSA-N", "inchi": "InChI=1S/C22H25F3N4O3S/c23-22(24,25)15-3-1-2-14(8-15)20(31)27-10-19(30)28-16-11-29(12-16)17-4-6-21(32,7-5-17)18-9-26-13-33-18/h1-3,8-9,13,16-17,32H,4-7,10-12H2,(H,27,31)(H,28,30)/t17-,21-", "smiles": "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1"}, {"compound_id": 3459151, "pref_name": "4-((5-CHLORO-2-PHENYL-1H-INDOL-3-YL)(5-METHOXY-2-PHENYL-1H-INDOL-3-YL)METHYL)-3-METHYL-1HPYRAZOL-5(4H)-ONE", "inchikey": "JCZGNBXWBWAIFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H27ClN4O2/c1-19-28(34(40)39-38-19)31(29-24-17-22(35)13-15-26(24)36-32(29)20-9-5-3-6-10-20)30-25-18-23(41-2)14-16-27(25)37-33(30)21-11-7-4-8-12-21/h3-18,28,31,36-37H,1-2H3,(H,39,40)", "smiles": "COc1ccc2[nH]c(c3ccccc3)c(C(C4C(=O)NN=C4C)c5c([nH]c6ccc(Cl)cc56)c7ccccc7)c2c1"}, {"compound_id": 3427290, "pref_name": "TRALKOXYDIM", "inchikey": "DQFPEYARZIQXRM-LTGZKZEYSA-N", "inchi": "InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3/b21-16+", "smiles": "CCO\\N=C(/CC)\\C1=C(O)CC(CC1=O)c2c(C)cc(C)cc2C"}, {"compound_id": 3253348, "pref_name": "4,4,8-TRIMETHYLTRICYCLO[6.3.1.02,5]DODECAN-1-OL.", "inchikey": "FUQAYSQLAOJBBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3", "smiles": "CC1(C)CC2C1CCC3(C)CCCC2(O)C3"}, {"compound_id": 3243697, "pref_name": "17-HYDROXY-6-METHYLENE-19-NORPREGN-4-ENE-3,20-DIONE 17-ACETATE", "inchikey": "YBBDZPBFRFPTJE-YQLZSBIMSA-N", "inchi": "InChI=1/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h12,17-18,20-21H,1,5-11H2,2-4H3", "smiles": "O=C(OC1(C(=O)C)CCC2C3CC(=C)C4=CC(=O)CCC4C3CCC21C)C"}, {"compound_id": 3203680, "pref_name": "BENZOPHENONE, 4-AMINO-4'-(DIMETHYLAMINO)-", "inchikey": "CFYFLCCDJYTKMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O/c1-17(2)14-9-5-12(6-10-14)15(18)11-3-7-13(16)8-4-11/h3-10H,16H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C(=O)c1ccc(N)cc1"}, {"compound_id": 3202118, "pref_name": "ACETIC ACID, DIETHOXY-, ETHYL ESTER", "inchikey": "XCLBIKIQSCTANZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O4/c1-4-10-7(9)8(11-5-2)12-6-3/h8H,4-6H2,1-3H3", "smiles": "CCOC(OCC)C(=O)OCC"}, {"compound_id": 3226581, "pref_name": "MITOMYCIN C", "inchikey": "NWIBSHFKIJFRCO-WUDYKRTCSA-N", "inchi": "InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1", "smiles": "CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O"}, {"compound_id": 3256136, "pref_name": "LUP-20(29)-EN-3-OL, (3\u00df)-", "inchikey": "MQYXUWHLBZFQQO-QGTGJCAVSA-N", "inchi": "InChI=1/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3", "smiles": "OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C"}, {"compound_id": 3201742, "pref_name": "ALLOXYDIM", "inchikey": "CBLVUXPPNHUKDE-QBFSEMIESA-N", "inchi": "InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,14,18H,2,6,8-10H2,1,3-5H3/b13-11-", "smiles": "CCCC(NOCC=C)=C1/C(=O)CC(C)(C)C(C(=O)OC)C1=O"}, {"compound_id": 3199162, "pref_name": "FD&C BLUE NO. 1", "inchikey": "CTRXDTYTAAKVSM-UHFFFAOYSA-O", "inchi": "InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1", "smiles": "CCN(Cc1cccc(c1)S(O)(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S(O)(=O)=O)c1ccccc1S(O)(=O)=O"}, {"compound_id": 3206558, "pref_name": "2',4,4'-TRIHYDROXYCHALCONE", "inchikey": "DXDRHHKMWQZJHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H", "smiles": "Oc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1"}, {"compound_id": 3459237, "pref_name": "7-(4-METHYLPHENYL)-9-PHENYL-7H-PYRROLO[3,2-E][1,2,4]TRIAZOLO[4,3-C]PYRIMIDIN-3-THIONE", "inchikey": "PISARBHCSOYSAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N5S/c1-13-7-9-15(10-8-13)24-11-16(14-5-3-2-4-6-14)17-18(24)21-12-25-19(17)22-23-20(25)26/h2-12,17-18H,1H3,(H,23,26)", "smiles": "Cc1ccc(cc1)N2C=C(C3C2N=CN4C(=S)NN=C34)c5ccccc5"}, {"compound_id": 3215749, "pref_name": "2-ETHYL-2,4-DIMETHYL-1,3-DIOXOLANE", "inchikey": "MMEAMWZNWXLIIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O2/c1-4-7(3)8-5-6(2)9-7/h6H,4-5H2,1-3H3", "smiles": "O1CC(OC1(C)CC)C"}, {"compound_id": 3431702, "pref_name": "(Z)-2-[(4-FLUOROPHENYL)METHYLENE]-4,6-DIMETHOXY-3(2H)-BENZOFURANONE ", "inchikey": "DEFCYYCAIYFANA-CHHVJCJISA-N", "inchi": "InChI=1S/C17H13FO4/c1-20-12-8-13(21-2)16-14(9-12)22-15(17(16)19)7-10-3-5-11(18)6-4-10/h3-9H,1-2H3/b15-7-", "smiles": "COc1cc(OC)c2C(=O)\\C(=C\\c3ccc(F)cc3)\\Oc2c1"}, {"compound_id": 3209347, "pref_name": "1-(4-NITROPHENYL)PIPERAZINE", "inchikey": "VWOJSRICSKDKAW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N3O2/c14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11H,5-8H2", "smiles": "O=[N+]([O-])C1=CC=C(C=C1)N2CCNCC2"}, {"compound_id": 3440338, "pref_name": "(E)-METHYL 2-(2-((2-(1-ACETYL-5-(4-BROMOPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "WNYNFFATHSRCAC-XIEYBQDHSA-N", "inchi": "InChI=1S/C29H27BrN2O5/c1-19(33)32-27(20-12-14-22(30)15-13-20)16-26(31-32)24-10-6-7-11-28(24)37-17-21-8-4-5-9-23(21)25(18-35-2)29(34)36-3/h4-15,18,27H,16-17H2,1-3H3/b25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccccc2C3=NN(C(C3)c4ccc(Br)cc4)C(=O)C"}, {"compound_id": 3122961, "pref_name": "GUMARONTINIB", "inchikey": "RYBLECYFLJXEJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3", "smiles": "Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cnn(C)c6)cn45)c3c2)cn1"}, {"compound_id": 3246634, "pref_name": "2,3,4,5-TETRACHLORO-6-(2,4-DICHLOROPHENOXY)ANILINE", "inchikey": "DNPLVEPZCOFBOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl6NO/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H,19H2", "smiles": "Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3260021, "pref_name": "TP_4325", "inchikey": "KPKIXBCELIOGDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl5O/c1-5(9(16)10(13,14)15)6-2-7(11)4-8(12)3-6/h2-4,9,16H,1H2", "smiles": "OC(C(=C)c1cc(Cl)cc(Cl)c1)C(Cl)(Cl)Cl"}, {"compound_id": 3256470, "pref_name": "1,2,4,6,7,9-HEXACHLORODIBENZO-P-DIOXIN", "inchikey": "BSJDQMWAWFTDGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O2/c13-3-1-5(15)9-11(7(3)17)20-10-6(16)2-4(14)8(18)12(10)19-9/h1-2H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3OC2=C1Cl"}, {"compound_id": 3232445, "pref_name": "METHAPHENILENE", "inchikey": "LDYJXVUOVPVZKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3", "smiles": "CN(C)CCN(Cc1cccs1)c1ccccc1"}, {"compound_id": 3223828, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-HEPTADECAOXAHEXAHEXACONTAN-1-OL", "inchikey": "OTRDEFAGEBHKEF-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3194032, "pref_name": "PHYSALIN F", "inchikey": "VSLWNSSUMFSGFF-IFSNGKJOSA-N", "inchi": "InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27+,28-/m0/s1", "smiles": "C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@@H]8[C@]9(O8)CC=CC(=O)[C@@]9([C@H]7CC[C@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C"}, {"compound_id": 3196113, "pref_name": "4-(4-CYCLOHEXYLPHENOXY)ANILINE", "inchikey": "LJKWNYNPDQDKSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO/c19-16-8-12-18(13-9-16)20-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h6-14H,1-5,19H2", "smiles": "Nc1ccc(Oc2ccc(cc2)C2CCCCC2)cc1"}, {"compound_id": 3205803, "pref_name": "ETHYL 3-(DIETHYLAMINO)-4-((3-PYRIDYLCARBONYL)AMINO)BENZOATE MONOHYDROCHLORIDE", "inchikey": "HKXWNIBWJHCUFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3/c1-4-22(5-2)17-12-14(19(24)25-6-3)9-10-16(17)21-18(23)15-8-7-11-20-13-15/h7-13H,4-6H2,1-3H3,(H,21,23)", "smiles": "Cl.CCOC(=O)c1cc(N(CC)CC)c(NC(=O)c2cccnc2)cc1"}, {"compound_id": 3436047, "pref_name": "9,9'-(1,4-PHENYLENE)BIS(3,6-BIS(3,4-DIMETHOXYPHENYL)-3,4,5,6,7,9-HEXAHYDRO-1H-XANTHENE-1,8(2H)-DIONE)", "inchikey": "PPGIKGGOEWDGJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C64H62O14/c1-69-47-17-13-35(25-51(47)73-5)39-21-43(65)61-55(29-39)77-56-30-40(36-14-18-48(70-2)52(26-36)74-6)22-44(66)62(56)59(61)33-9-11-34(12-10-33)60-63-45(67)23-41(37-15-19-49(71-3)53(27-37)75-7)31-57(63)78-58-32-42(24-46(68)64(58)60)38-16-20-50(72-4)54(28-38)76-8/h9-20,25-28,39-42,59-60H,21-24,29-32H2,1-8H3", "smiles": "COc1ccc(cc1OC)C2CC(=O)C3=C(C2)OC4=C(C3c5ccc(cc5)C6C7=C(CC(CC7=O)c8ccc(OC)c(OC)c8)OC9=C6C(=O)CC(C9)c%10ccc(OC)c(OC)c%10)C(=O)CC(C4)c%11ccc(OC)c(OC)c%11"}, {"compound_id": 3196953, "pref_name": "4-AMINOPHENYLMERCURY ACETATE", "inchikey": "RXSUFCOOZSGWSW-UHFFFAOYSA-M", "inchi": "InChI=1/C6H6N.C2H4O2.Hg/c7-6-4-2-1-3-5-6;1-2(3)4;/h2-5H,7H2;1H3,(H,3,4);/q;;+1/p-1/rC6H6HgN.C2H4O2/c7-5-1-3-6(8)4-2-5;1-2(3)4/h1-4H,8H2;1H3,(H,3,4)/q+1;/p-1", "smiles": "CC(=O)[O-].Nc1ccc([Hg+])cc1"}, {"compound_id": 3202890, "pref_name": "TETRASODIUM 3-[[4-[[4-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]-1-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "KKGKMTZFLPUSTR-UHFFFAOYSA-J", "inchi": "InChI=1/C40H27N7O13S4.4Na/c41-22-8-10-25-21(16-22)17-38(64(58,59)60)39(40(25)48)47-46-34-14-15-35(30-20-24(61(49,50)51)9-11-28(30)34)45-44-33-13-12-32(26-4-1-2-5-27(26)33)43-42-23-18-31-29(37(19-23)63(55,56)57)6-3-7-36(31)62(52,53)54;;;;/h1-20,48H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC=3C(O)=C4C=CC(N)=CC4=CC3S(=O)(=O)[O-])=CC=C(N=NC5=CC=C(N=NC=6C=C7C(C=CC=C7S(=O)(=O)[O-])=C(C6)S(=O)(=O)[O-])C=8C=CC=CC58)C2C1"}, {"compound_id": 3252172, "pref_name": "5,5'-METHYLENEDISALICYLIC ACID", "inchikey": "JWQFKVGACKJIAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)", "smiles": "OC(=O)c1c(O)ccc(Cc2cc(C(=O)O)c(O)cc2)c1"}, {"compound_id": 3227501, "pref_name": "1,1-BIS(3-METHYLBUTOXY)HEXANE", "inchikey": "FKZZUTUSBAOONH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34O2/c1-6-7-8-9-16(17-12-10-14(2)3)18-13-11-15(4)5/h14-16H,6-13H2,1-5H3", "smiles": "O(CCC(C)C)C(OCCC(C)C)CCCCC"}, {"compound_id": 3252090, "pref_name": "L-CANAVANINE", "inchikey": "FSBIGDSBMBYOPN-VKHMYHEASA-N", "inchi": "InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1", "smiles": "C(CONC(=N)N)C(C(=O)O)N"}, {"compound_id": 3198750, "pref_name": "HEPTANOIC ACID", "inchikey": "MNWFXJYAOYHMED-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)", "smiles": "CCCCCCC(O)=O"}, {"compound_id": 3218920, "pref_name": "NAPHTHALENE, 1,2,3,4-TETRAHYDRO-6-(1-PHENYLETHYL)-", "inchikey": "ATZAQOQMJXMCHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20/c1-14(15-7-3-2-4-8-15)17-12-11-16-9-5-6-10-18(16)13-17/h2-4,7-8,11-14H,5-6,9-10H2,1H3", "smiles": "CC(c1ccccc1)c2ccc3CCCCc3c2"}, {"compound_id": 3193033, "pref_name": "FLUCARBRIL", "inchikey": "BSFJLMNFTBGXQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F3NO/c1-15-9-4-3-8(11(12,13)14)6-7(9)2-5-10(15)16/h2-6H,1H3", "smiles": "CN1C(=O)C=Cc2cc(ccc12)C(F)(F)F"}, {"compound_id": 3435442, "pref_name": "N-(4-BROMO-2-(2-((6-CHLOROPYRIDIN-3-YL)METHYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)PIVALAMIDE", "inchikey": "ISSMODXCKWBAOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22BrClN4O2/c1-11-7-13(20)8-14(16(11)24-18(27)19(2,3)4)17(26)25-23-10-12-5-6-15(21)22-9-12/h5-9,23H,10H2,1-4H3,(H,24,27)(H,25,26)", "smiles": "Cc1cc(Br)cc(C(=O)NNCc2ccc(Cl)nc2)c1NC(=O)C(C)(C)C"}, {"compound_id": 3229238, "pref_name": "N,N-DIMETHYLCYCLOHEXYLAMINE", "inchikey": "SVYKKECYCPFKGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N/c1-9(2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3", "smiles": "CN(C)C1CCCCC1"}, {"compound_id": 3201834, "pref_name": "3-METHYLHEXYLAMINE", "inchikey": "AWBMXILPKKHYSO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H17N/c1-3-4-7(2)5-6-8/h7H,3-6,8H2,1-2H3", "smiles": "NCCC(C)CCC"}, {"compound_id": 3437561, "pref_name": "5-((2,4-DIMETHOXYPHENYLAMINO)((4-ISOBUTYLBENZYL)(6-METHYLHEPTAN-2-YL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "PMJQQUGWVIORDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H48N2O6/c1-22(2)11-10-12-24(5)36(21-26-15-13-25(14-16-26)19-23(3)4)31(30-32(37)41-34(6,7)42-33(30)38)35-28-18-17-27(39-8)20-29(28)40-9/h13-18,20,22-24,35H,10-12,19,21H2,1-9H3", "smiles": "COc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)N(Cc3ccc(CC(C)C)cc3)C(C)CCCC(C)C)c(OC)c1"}, {"compound_id": 3262149, "pref_name": "4-METHYL, 2-PROPYL, 1-3-OXATHIANE", "inchikey": "QFFMTTQDIZRKLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16OS/c1-3-4-8-9-6-5-7(2)10-8/h7-8H,3-6H2,1-2H3", "smiles": "CCCC1OCCC(S1)C"}, {"compound_id": 3218693, "pref_name": "3,4,5-TRIHYDROXY-6-[3-(4-HYDROXYPHENYL)-7-METHOXY-4-OXOCHROMEN-5-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "CATNYWBROAUMSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20O11/c1-30-11-6-13-15(16(24)12(8-31-13)9-2-4-10(23)5-3-9)14(7-11)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)", "smiles": "COc1cc2c(c(c1)OC1C(C(C(C(C(=O)O)O1)O)O)O)c(=O)c(co2)c1ccc(cc1)O"}, {"compound_id": 3195289, "pref_name": "IODOPENTAMETHYLBENZENE", "inchikey": "UXHBVYKGPRUHKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15I/c1-6-7(2)9(4)11(12)10(5)8(6)3/h1-5H3", "smiles": "Cc1c(C)c(C)c(I)c(C)c1C"}, {"compound_id": 3437214, "pref_name": "DIETHYL 2,6-DIMETHYL-4-[4-(6-METHYL-4-OXO-4HPYRAN-2-YL)-PHENYL]-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "JDDZXCLIYUGMMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27NO6/c1-6-30-24(28)21-15(4)26-16(5)22(25(29)31-7-2)23(21)18-10-8-17(9-11-18)20-13-19(27)12-14(3)32-20/h8-13,23,26H,6-7H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)C3=CC(=O)C=C(C)O3)C(=O)OCC)C"}, {"compound_id": 3234114, "pref_name": "1,1'-(PROPANE-1,3-DIYLBIS(OXY))BIS(2,4-DINITROBENZENE)", "inchikey": "IXBVTQBLDYIPSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4O10/c20-16(21)10-2-4-14(12(8-10)18(24)25)28-6-1-7-29-15-5-3-11(17(22)23)9-13(15)19(26)27/h2-5,8-9H,1,6-7H2", "smiles": "[O-][N+](=O)c1cc(c(OCCCOc2c(cc(cc2)[N+](=O)[O-])[N+](=O)[O-])cc1)[N+](=O)[O-]"}, {"compound_id": 3429114, "pref_name": "SID49673189 ", "inchikey": "XEDBYYXKMTYTDP-ZHACJKMWSA-N", "inchi": "InChI=1S/C19H15NO4/c21-17(11-10-14-6-2-1-3-7-14)24-13-12-20-18(22)15-8-4-5-9-16(15)19(20)23/h1-11H,12-13H2/b11-10+", "smiles": "O=C(OCCN1C(=O)c2ccccc2C1=O)\\C=C\\c3ccccc3"}, {"compound_id": 3256279, "pref_name": "6-AMINO-5-((4-((2-(SULPHOOXY)ETHYL)SULPHONYL)PHENYL)AZO)NAPHTHALENE-2-SULPHONIC ACID, SODIUM SALT", "inchikey": "RFSWUILVAUWEBD-SERMZQFOSA-L", "inchi": "InChI=1S/C18H17N3O9S3/c19-17-8-1-12-11-15(32(24,25)26)6-7-16(12)18(17)21-20-13-2-4-14(5-3-13)31(22,23)10-9-30-33(27,28)29/h1-8,11H,9-10,19H2,(H,24,25,26)(H,27,28,29)/b21-20+", "smiles": "[Na+].Nc1ccc2cc(ccc2c1N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3255377, "pref_name": "BROMINDIONE", "inchikey": "NPUZIGSOEWMFKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H", "smiles": "Brc1ccc(cc1)C2C(=O)c3ccccc3C2=O"}, {"compound_id": 3431332, "pref_name": "2-((4-(ETHOXYCARBONYL)PHENYL)CARBAMOYL)BENZOIC ACID ", "inchikey": "ZVODFTAXUYDEDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO5/c1-2-23-17(22)11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)16(20)21/h3-10H,2H2,1H3,(H,18,19)(H,20,21)", "smiles": "CCOC(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1"}, {"compound_id": 3251553, "pref_name": "1-ETHYL-2-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)PROP-1-ENYL]QUINOLINIUM IODIDE", "inchikey": "BVQXBEQHQTXMEV-UHFFFAOYSA-M", "inchi": "InChI=1/C23H23N2S.HI/c1-3-24-19(17-16-18-10-5-6-12-20(18)24)11-9-15-23-25(4-2)21-13-7-8-14-22(21)26-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].S1C=2C=CC=CC2N(C1=CC=CC=3C=CC=4C=CC=CC4[N+]3CC)CC"}, {"compound_id": 3201975, "pref_name": "VINDEBURNOL", "inchikey": "KOIGYXJOGRVNIS-LYRGGWFBSA-N", "inchi": "InChI=1S/C17H20N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-2,5-6,11,15-16,20H,3-4,7-10H2/t11-,15-,16+/m1/s1", "smiles": "O[C@@H]1C[C@H]2CCCN3CCc4c5ccccc5n1c4[C@H]23"}, {"compound_id": 3200392, "pref_name": "BUTANOIC ACID, (2E)-2-HEXEN-1-YL ESTER", "inchikey": "PCGACKLJNBBQGM-VOTSOKGWSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+", "smiles": "CCC/C=C/COC(=O)CCC"}, {"compound_id": 3203021, "pref_name": "HEXANEDINITRILE", "inchikey": "BTGRAWJCKBQKAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2", "smiles": "N#CCCCCC#N"}, {"compound_id": 3436699, "pref_name": "4-(5-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)-7-METHYLTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "SOYRDZQXMIPBPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N6/c1-10-4-6-16-12(7-10)9-13(18-21-22-23-24(16)18)17-19-14-5-3-11(2)8-15(14)20-17/h3-9H,1-2H3,(H,19,20)", "smiles": "Cc1ccc2c(c1)cc(c3nc4cc(C)ccc4[nH]3)c5nnnn25"}, {"compound_id": 3440496, "pref_name": "T22AZAPHILONE", "inchikey": "GNGQSOUPKHXNOE-BBKFSIMHSA-N", "inchi": "InChI=1S/C18H18O6/c1-4-5-6-7-13-8-12-9-15(20)18(3,24-17(22)11(2)19)16(21)14(12)10-23-13/h4-11,19H,1-3H3/b5-4+,7-6+/t11-,18-/m0/s1", "smiles": "C\\C=C\\C=C\\C1=CC2=CC(=O)[C@](C)(OC(=O)[C@H](C)O)C(=O)C2=CO1"}, {"compound_id": 3260555, "pref_name": "N-[4-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)PHENYL]ACRYLAMIDE", "inchikey": "MTPRPDLAMYHMGE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13N3O2/c1-3-12(17)14-10-4-6-11(7-5-10)16-13(18)8-9(2)15-16/h3-7H,1,8H2,2H3,(H,14,17)", "smiles": "O=C(C=C)NC1=CC=C(C=C1)N2N=C(C)CC2=O"}, {"compound_id": 3196098, "pref_name": "2-BUTANOIC ACID, 3-METHYL-, 1-(9-(ACETYLOXY)-8,9-DIHYDRO-2-OXO-2H-FURO(2,3-H)-1-BENZOPYRAN-8-YL)-1-METHYLETHYL ESTER, (8S-CIS)-", "inchikey": "YTLKDGZSNPIHNO-UXHICEINSA-N", "inchi": "InChI=1S/C21H22O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-10,19-20H,1-5H3/t19-,20+/m1/s1", "smiles": "CC(=O)O[C@H]1[C@H](OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)C=C(C)C"}, {"compound_id": 3231817, "pref_name": "3-BROMO-4-FLUOROBENZALDEHYDE", "inchikey": "FAHZIKXYYRGSHF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4BrFO/c8-6-3-5(4-10)1-2-7(6)9/h1-4H", "smiles": "O=CC1=CC=C(F)C(Br)=C1"}, {"compound_id": 3211878, "pref_name": "DIMETHYL 4-IODOPHTHALATE", "inchikey": "JVLGGEVUYARXHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9IO4/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5H,1-2H3", "smiles": "COC(=O)c1ccc(I)cc1C(=O)OC"}, {"compound_id": 3430205, "pref_name": "N-(4-ETHYLPHENYL)-2-(2-(4-METHOXY-2-METHYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "HZLCXCCAWDMTBQ-GYHWCHFESA-N", "inchi": "InChI=1S/C22H25N3O2S/c1-5-16-6-8-17(9-7-16)23-21(26)13-18-14-28-22(25(18)3)24-20-11-10-19(27-4)12-15(20)2/h6-12,14H,5,13H2,1-4H3,(H,23,26)/b24-22-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(OC)cc3C)\\N2C)cc1"}, {"compound_id": 3200533, "pref_name": "BIS(2-HYDROXYETHYL)METHYL(3-(PERFLUORODODECYL)-2-HYDROXYPROPYL)AMMONIUM IODIDE", "inchikey": "YKFJAJAZXNTEBV-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H19F25NO3/c1-46(2-4-47,3-5-48)7-8(49)6-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h8,47-49H,2-7H2,1H3/q+1", "smiles": "[I-].C[N+](CCO)(CCO)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3244413, "pref_name": "2-METHYLBUTANOIC ACID", "inchikey": "WLAMNBDJUVNPJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)", "smiles": "CCC(C)C(O)=O"}, {"compound_id": 3246841, "pref_name": "N-(1-BENZYLPIPERIDIN-4-YL)PROPANE-1,3-DIAMINE", "inchikey": "KXYFFNDOPAVXHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25N3/c16-9-4-10-17-15-7-11-18(12-8-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,17H,4,7-13,16H2", "smiles": "NCCCNC1CCN(Cc2ccccc2)CC1"}, {"compound_id": 3245725, "pref_name": "TIMOFIBRATE", "inchikey": "QSNOWCXXECLALL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClNO4S/c1-14(2,20-10-5-3-9(15)4-6-10)13(19)16-8-21-7-11(16)12(17)18/h3-6,11H,7-8H2,1-2H3,(H,17,18)", "smiles": "CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CSCC2C(O)=O"}, {"compound_id": 3440001, "pref_name": "N-[4-(3-METHOXY-BENZYLOXY)-PHENYL]-4-METHYLBENZENESULFONAMIDE", "inchikey": "VVZDGXANGLNAFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO4S/c1-16-6-12-21(13-7-16)27(23,24)22-18-8-10-19(11-9-18)26-15-17-4-3-5-20(14-17)25-2/h3-14,22H,15H2,1-2H3", "smiles": "COc1cccc(COc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1"}, {"compound_id": 3246850, "pref_name": "1,2,3,4-TETRAHYDRO-2-METHYL-1,4-DIOXONAPHTHALENE-2-SULPHONIC ACID, COMPOUND WITH NICOTIN-3-AMIDE (1:1)", "inchikey": "WFEAYFQQLBGKJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O5S/c1-16-17(14,15)10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-5,10H,6H2,1H3", "smiles": "CO[S](=O)(=O)C1CC(=O)c2ccccc2C1=O.NC(=O)c3cccnc3;COS(=O)(=O)C1CC(=O)C2=CC=CC=C2C1=O.C1=CC(=CN=C1)C(=O)N"}, {"compound_id": 3206076, "pref_name": "6-METHYLCYCLOHEXA-1,3-DIENE-1-CARBALDEHYDE", "inchikey": "UINSAUGFYNAHOP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-3,5-7H,4H2,1H3", "smiles": "O=CC1=CC=CCC1C"}, {"compound_id": 3208264, "pref_name": "SODIUM 12-HYDROXYOCTADECANOATE", "inchikey": "NTVDGBKMGBRCKB-UHFFFAOYSA-M", "inchi": "InChI=1/C18H36O3.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+1/p-1", "smiles": "[Na+].CCCCCCC(O)CCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3243964, "pref_name": "DIMETHYL PYRIDINE-2,6-CARBOXYLATE", "inchikey": "SNQQJEJPJMXYTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3", "smiles": "COC(=O)c1cccc(n1)C(=O)OC"}, {"compound_id": 3254574, "pref_name": "C.I. PIGMENT YELLOW 100", "inchikey": "WNVDZDLVUGYYKK-HBGYKRQNSA-K", "inchi": "InChI=1S/3C16H12N4O9S2.Al/c3*21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h3*1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);/q;;;+3/p-3/b3*18-17+;", "smiles": "OC(=O)C1=NN(C(=O)C1N=Nc1ccc(cc1)S(O)(=O)=O)c1ccc(cc1)S(O)(=O)=O"}, {"compound_id": 3449759, "pref_name": "2-(4-(2-(TRIFLUOROMETHYL)PHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "NPCOXAXLSNMJHA-SRZZPIQSSA-N", "inchi": "InChI=1S/C17H16F3NO3/c1-2-23-21-11-12-22-13-7-9-14(10-8-13)24-16-6-4-3-5-15(16)17(18,19)20/h3-11H,2,12H2,1H3/b21-11+", "smiles": "CCO\\N=C\\COc1ccc(Oc2ccccc2C(F)(F)F)cc1"}, {"compound_id": 3233162, "pref_name": "HEXAETHYLBENZENE", "inchikey": "LXSMILGNHYBUCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30/c1-7-13-14(8-2)16(10-4)18(12-6)17(11-5)15(13)9-3/h7-12H2,1-6H3", "smiles": "CCc1c(CC)c(CC)c(CC)c(CC)c1CC"}, {"compound_id": 3211524, "pref_name": "1,3,5-TRIFLUOROBENZENE", "inchikey": "JXUKFFRPLNTYIV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3F3/c7-4-1-5(8)3-6(9)2-4/h1-3H", "smiles": "FC=1C=C(F)C=C(F)C1"}, {"compound_id": 3225601, "pref_name": "1-AMINOCYCLOPROPANE-1-CARBONITRILE--HYDROGEN CHLORIDE (1/1)", "inchikey": "PCEIEQLJYDMRFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2/c5-3-4(6)1-2-4/h1-2,6H2", "smiles": "Cl.NC1(CC1)C#N"}, {"compound_id": 3195093, "pref_name": "4,5A-EPOXY-6A-HYDROXY-3-METHOXY-17-METHYLMORPHINAN HYDROGEN [R-(R*,R*)]-TARTRATE", "inchikey": "RBOXVHNMENFORY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3", "smiles": "COc1ccc2CC3C4CCC(O)C5Oc1c2C45CCN3C.OC(C(O)C(O)=O)C(O)=O"}, {"compound_id": 3251108, "pref_name": "PROPANENITRILE, 3,3'-[[4-[(4-NITROPHENYL)AZO]PHENYL]IMINO]BIS-", "inchikey": "GBDZJIRSFAYQLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N6O2/c19-11-1-13-23(14-2-12-20)17-7-3-15(4-8-17)21-22-16-5-9-18(10-6-16)24(25)26/h3-10H,1-2,13-14H2/b22-21+", "smiles": "[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(cc1)N(CCC#N)CCC#N"}, {"compound_id": 2133103, "pref_name": "FLORBETAPIR F 18", "inchikey": "YNDIAUKFXKEXSV-CRYLGTRXSA-N", "inchi": "InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+/i21-1", "smiles": "CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1"}, {"compound_id": 3438709, "pref_name": "N-[(E)-2-(4-METHOXYPHENYL)-1-(6-NITRO-1H-BENZIMIDAZOL-2-YL)VINYL]BENZAMIDE", "inchikey": "BHQBXNPUBXAKAL-FYJGNVAPSA-N", "inchi": "InChI=1S/C23H18N4O4/c1-31-18-10-7-15(8-11-18)13-21(26-23(28)16-5-3-2-4-6-16)22-24-19-12-9-17(27(29)30)14-20(19)25-22/h2-14H,1H3,(H,24,25)(H,26,28)/b21-13+", "smiles": "COc1ccc(\\C=C(\\NC(=O)c2ccccc2)/c3nc4ccc(cc4[nH]3)[N+](=O)[O-])cc1"}, {"compound_id": 3430200, "pref_name": "2-(2-(BIPHENYL-4-YLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE ", "inchikey": "QSDFXZDNZMOYOR-BYCLXTJYSA-N", "inchi": "InChI=1S/C26H25N3OS/c1-3-19-9-13-22(14-10-19)27-25(30)17-24-18-31-26(29(24)2)28-23-15-11-21(12-16-23)20-7-5-4-6-8-20/h4-16,18H,3,17H2,1-2H3,(H,27,30)/b28-26+", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N\\c3ccc(cc3)c4ccccc4)\\N2C)cc1"}, {"compound_id": 3246197, "pref_name": "RECAINAM", "inchikey": "WHJSFPCTWYLZRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25N3O/c1-11(2)16-9-6-10-17-15(19)18-14-12(3)7-5-8-13(14)4/h5,7-8,11,16H,6,9-10H2,1-4H3,(H2,17,18,19)", "smiles": "[H+].[Cl-].CC(C)NCCCNC(=O)Nc1c(C)cccc1C"}, {"compound_id": 3252142, "pref_name": "ACOXATRINE", "inchikey": "WSWPNPUMDWOKAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O3/c1-18(26)24-17-23(19-7-3-2-4-8-19)11-13-25(14-12-23)15-20-16-27-21-9-5-6-10-22(21)28-20/h2-10,20H,11-17H2,1H3,(H,24,26)", "smiles": "CC(=O)NCC1(CCN(CC1)CC2COc3ccccc3O2)c4ccccc4"}, {"compound_id": 3204697, "pref_name": "1-[4-[2-HYDROXY-3-(PROPAN-2-YLAMINO)PROPOXY]PHENYL]-2-METHOXYETHANONE (ALPHA-KETOMETOPROLOL)", "inchikey": "CYGMBGZUOIIVSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,16-17H,8-10H2,1-3H3", "smiles": "CC(C)NCC(COC1=CC=C(C=C1)C(=O)COC)O"}, {"compound_id": 3208718, "pref_name": "2-CHLOROBUT-2-ENE", "inchikey": "DSDHFHLZEFQSFM-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7Cl/c1-3-4(2)5/h3H,1-2H3", "smiles": "ClC(=CC)C"}, {"compound_id": 3439314, "pref_name": "1-(2-(3-CHLORO-4-FLUOROPHENYL)-7-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-N,N-DIMETHYLMETHANAMINE", "inchikey": "RFMOATOAJNHUIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFN3/c1-11-6-7-22-15(10-21(2)3)17(20-16(22)8-11)12-4-5-14(19)13(18)9-12/h4-9H,10H2,1-3H3", "smiles": "CN(C)Cc1c(nc2cc(C)ccn12)c3ccc(F)c(Cl)c3"}, {"compound_id": 3209423, "pref_name": "2-ETHOXYETHYL [3-(DIETHYLAMINO)PHENYL]CARBAMATE", "inchikey": "RZHNDBVTCQOYCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O3/c1-4-17(5-2)14-9-7-8-13(12-14)16-15(18)20-11-10-19-6-3/h7-9,12H,4-6,10-11H2,1-3H3,(H,16,18)", "smiles": "CCOCCOC(=O)Nc1cc(ccc1)N(CC)CC"}, {"compound_id": 3242585, "pref_name": "ETHYL DITHIOACETATE", "inchikey": "KCOPWUJJPSTRIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8S2/c1-3-6-4(2)5/h3H2,1-2H3", "smiles": "CCSC(=S)C"}, {"compound_id": 3233078, "pref_name": "ETHENETRICARBONITRILE, [4-(DIETHYLAMINO)PHENYL]-", "inchikey": "OOAQCESADLTRLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4/c1-3-19(4-2)14-7-5-12(6-8-14)15(11-18)13(9-16)10-17/h5-8H,3-4H2,1-2H3", "smiles": "CCN(CC)c1ccc(cc1)C(=C(C#N)C#N)C#N"}, {"compound_id": 2319208, "pref_name": "CEFOPERAZONE", "inchikey": "GCFBRXLSHGKWDP-XCGNWRKASA-N", "inchi": "InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1", "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O"}, {"compound_id": 3194877, "pref_name": "3,4-DIAMINOBENZOIC ACID", "inchikey": "HEMGYNNCNNODNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)/p-1", "smiles": "Nc1ccc(cc1N)C([O-])=O"}, {"compound_id": 3208120, "pref_name": "(E)-CINNAMYL 2-METHYLISOCROTONATE", "inchikey": "KRNURAJANZKGQN-QVSSJFJDSA-N", "inchi": "InChI=1/C14H16O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h3-10H,11H2,1-2H3", "smiles": "CC=C(C)/C(=O)OCC=Cc1ccccc1"}, {"compound_id": 3441547, "pref_name": "1,4-DIALLYLOXYBENZENE", "inchikey": "AANPQJBOJRZUNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-3-9-13-11-5-7-12(8-6-11)14-10-4-2/h3-8H,1-2,9-10H2", "smiles": "C=CCOc1ccc(OCC=C)cc1"}, {"compound_id": 3241922, "pref_name": "3-ACETOXY-2-PYRIDONE", "inchikey": "AVXFMBRAPTYFOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-5(9)11-6-3-2-4-8-7(6)10/h2-4H,1H3,(H,8,10)", "smiles": "CC(=O)Oc1ccc[nH]c1=O"}, {"compound_id": 3220153, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-HYDROXY-4-(4-METHYLBENZOYL)-6-NITROPHENOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "GPCPARWMTQPHCE-VKODVYPMSA-N", "inchi": "InChI=1S/C20H19NO11/c1-8-2-4-9(5-3-8)13(23)10-6-11(21(29)30)17(12(22)7-10)31-20-16(26)14(24)15(25)18(32-20)19(27)28/h2-7,14-16,18,20,22,24-26H,1H3,(H,27,28)/t14-,15-,16+,18-,20?/m0/s1", "smiles": "Cc1ccc(cc1)C(=O)c1cc(c(c(c1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)N(=O)=O"}, {"compound_id": 3453954, "pref_name": "N-TERT-BUTYL-N'-(4-CHLOROBENZOYL)-2-ETHOXYBENZOHYDRAZIDE", "inchikey": "ZOCALJCNEUANCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O3/c1-5-26-17-9-7-6-8-16(17)19(25)23(20(2,3)4)22-18(24)14-10-12-15(21)13-11-14/h6-13H,5H2,1-4H3,(H,22,24)", "smiles": "CCOc1ccccc1C(=O)N(NC(=O)c2ccc(Cl)cc2)C(C)(C)C"}, {"compound_id": 3262233, "pref_name": "1,1,2,2,3,3,4,4,4-NONAFLUORO-N,N-BIS(2-HYDROXYETHYL)BUTANE-1-SULPHONAMIDE", "inchikey": "XYQNMGJZDSSVRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10F9NO4S/c9-5(10,7(13,14)15)6(11,12)8(16,17)23(21,22)18(1-3-19)2-4-20/h19-20H,1-4H2", "smiles": "C(N([S](=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCO)CO"}, {"compound_id": 3432550, "pref_name": "DELTA-HEXACHLOROCYCLOHEXANE", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-", "smiles": "Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl"}, {"compound_id": 3203649, "pref_name": "BUTYL PENTADECANOATE", "inchikey": "KRMLKIYWYMUWHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-6-4-2/h3-18H2,1-2H3", "smiles": "CCCCCCCCCCCCCCC(=O)OCCCC"}, {"compound_id": 3459856, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N,N-DIETHYL-3,3-DIMETHOXY-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "VIEAYNHJEKMQJK-QKONGSNMSA-N", "inchi": "InChI=1S/C26H44N2O4/c1-8-28(9-2)22(29)20-12-11-18-17-10-13-21-25(4,19(17)14-15-24(18,20)3)16-26(31-6,32-7)23(30)27(21)5/h17-21H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,24-,25+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(C[C@]4(C)[C@H]3CC[C@]12C)(OC)OC"}, {"compound_id": 3220359, "pref_name": "2,4,6-TRIISOBUTYLPHENOL", "inchikey": "YEBYLKSGBARIJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O/c1-12(2)7-15-10-16(8-13(3)4)18(19)17(11-15)9-14(5)6/h10-14,19H,7-9H2,1-6H3", "smiles": "OC=1C(=CC(=CC1CC(C)C)CC(C)C)CC(C)C"}, {"compound_id": 3436119, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-(PYRIDIN-4-YL)-4,6,7,8-TETRAHYDROCYCLOPENTA[E]PYRANO[2,3-B]PYRIDINE-3-CARBOXYLATE", "inchikey": "AGUVCUMUUYGWMV-INIZCTEOSA-N", "inchi": "InChI=1S/C20H21N3O3/c1-3-25-20(24)15-11(2)26-19-17(16(15)12-7-9-22-10-8-12)18(21)13-5-4-6-14(13)23-19/h7-10,16H,3-6H2,1-2H3,(H2,21,23)/t16-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCc3c(N)c2[C@H]1c4ccncc4"}, {"compound_id": 3212077, "pref_name": "2,3-DIBROMO-1,4-BUTANEDIOL", "inchikey": "OXYNQEOLHRWEPE-ZXZARUISSA-N", "inchi": "InChI=1S/C4H8Br2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2/t3-,4+", "smiles": "OC[C@H](Br)[C@H](Br)CO"}, {"compound_id": 3431514, "pref_name": "7-(2-(DIETHYLAMINO)ETHOXY)-5-HYDROXY-2-PHENYL-4HCHROMEN-4-ONE ", "inchikey": "KFCZLTSFENFKSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO4/c1-3-22(4-2)10-11-25-16-12-17(23)21-18(24)14-19(26-20(21)13-16)15-8-6-5-7-9-15/h5-9,12-14,23H,3-4,10-11H2,1-2H3", "smiles": "CCN(CC)CCOc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3233250, "pref_name": "N,N-DIMETHYLDODECANAMIDE", "inchikey": "BDYUSDIJIDGWCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(16)15(2)3/h4-13H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)N(C)C"}, {"compound_id": 3228799, "pref_name": "PHOSPHORODITHIOIC ACID, O,O-DIOCTYL ESTER, BRANCHED", "inchikey": "IYMCDJQWQXVRJH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H35O2PS2/c1-13(2)11-15(5)7-9-17-19(20,21)18-10-8-16(6)12-14(3)4/h13-16H,7-12H2,1-6H3,(H,20,21)", "smiles": "S=P(S)(OCCC(C)CC(C)C)OCCC(C)CC(C)C"}, {"compound_id": 3262423, "pref_name": "3-ETHYL-3-PHENOXYMETHYL-OXETANE", "inchikey": "JUXZNIDKDPLYBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-2-12(8-13-9-12)10-14-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3", "smiles": "CCC1(COC2=CC=CC=C2)COC1"}, {"compound_id": 3257235, "pref_name": "BUTYLTRIS(DODECYLTHIO)STANNANE", "inchikey": "BXTPXLVVVVHPKJ-UHFFFAOYSA-K", "inchi": "InChI=1/3C12H26S.C4H9.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-4-2;/h3*13H,2-12H2,1H3;1,3-4H2,2H3;/q;;;;+3/p-3/rC40H84S3Sn/c1-5-9-13-16-19-22-25-28-31-34-37-41-44(40-12-8-4,42-38-35-32-29-26-23-20-17-14-10-6-2)43-39-36-33-30-27-24-21-18-15-11-7-3/h5-40H2,1-4H3", "smiles": "S(CCCCCCCCCCCC)[Sn](SCCCCCCCCCCCC)(SCCCCCCCCCCCC)CCCC"}, {"compound_id": 3226783, "pref_name": "DUAZOMYCIN", "inchikey": "FCXJUAROUBYGCC-ZETCQYMHSA-O", "inchi": "InChI=1S/C8H11N3O4/c1-5(12)11-7(8(14)15)3-2-6(13)4-10-9/h4,7,9H,2-3H2,1H3,(H-,11,12,14,15)/p+1/t7-/m0/s1", "smiles": "CC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(O)=O"}, {"compound_id": 3228855, "pref_name": "ACID BLUE 9, ALUMINUM SALT (3:2)", "inchikey": "KQVJZDZLEDQCSD-UHFFFAOYSA-H", "inchi": "InChI=1S/3C37H36N2O9S3.2Al/c3*1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h3*5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;;;2*+3/p-6", "smiles": "[Al+3].[Al+3].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O)C1=CC=CC=C1S([O-])(=O)=O.CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O)C1=CC=CC=C1S([O-])(=O)=O.CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O)C1=CC=CC=C1S([O-])(=O)=O"}, {"compound_id": 3432516, "pref_name": "ETHIRIMOL", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)", "smiles": "CCCCC1=C(C)N=C(NCC)NC1=O"}, {"compound_id": 3435639, "pref_name": "2-AMINO-4-(5-METHYLTHIOPHEN-2-YL)-6,7-DIHYDRO-5H-CYCLOPENTA[B]PYRIDINE-3-CARBONITRILE", "inchikey": "SRTIBBKMDZYKIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3S/c1-8-5-6-12(18-8)13-9-3-2-4-11(9)17-14(16)10(13)7-15/h5-6H,2-4H2,1H3,(H2,16,17)", "smiles": "Cc1ccc(s1)c2c3CCCc3nc(N)c2C#N"}, {"compound_id": 3433472, "pref_name": "(1S,4S,5R,9S,10R,13R)-N-(2-AMINOETHYL)-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECANE-5-CARBOXAMIDE", "inchikey": "OTYDJIZPASQCAH-MUFCWUPSSA-N", "inchi": "InChI=1S/C22H36N2O/c1-15-13-22-10-7-17-20(2,18(22)6-5-16(15)14-22)8-4-9-21(17,3)19(25)24-12-11-23/h16-18H,1,4-14,23H2,2-3H3,(H,24,25)/t16?,17-,18-,20+,21+,22+/m0/s1", "smiles": "C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@H](CC[C@@H]23)C(=C)C4)C(=O)NCCN"}, {"compound_id": 3246231, "pref_name": "CLORACETADOL", "inchikey": "NFZJQAPVHJPJMD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10Cl3NO3/c1-6(15)14-7-2-4-8(5-3-7)17-9(16)10(11,12)13/h2-5,9,16H,1H3,(H,14,15)", "smiles": "O=C(NC1=CC=C(OC(O)C(Cl)(Cl)Cl)C=C1)C"}, {"compound_id": 3205316, "pref_name": "3,5-DINITROBENZOHYDRAZIDE", "inchikey": "IJVPILVRNBBRSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N4O5/c8-9-7(12)4-1-5(10(13)14)3-6(2-4)11(15)16/h1-3H,8H2,(H,9,12)", "smiles": "NNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3207463, "pref_name": "2,2',4,4'-TETRABROMOBIPHENYL", "inchikey": "UBJWRBZIWNERQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H", "smiles": "BrC1=CC=C(C(Br)=C1)C1=CC=C(Br)C=C1Br;Brc1ccc(c(Br)c1)c2ccc(Br)cc2Br"}, {"compound_id": 3217423, "pref_name": "4-CYCLOHEXYLANILINE", "inchikey": "JLNMBIKJQAKQBH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5,13H2", "smiles": "NC1=CC=C(C=C1)C2CCCCC2"}, {"compound_id": 3435231, "pref_name": "BENZYL 5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "YRZQSGFRXJJLCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21Cl2N5O4/c1-15-11-17(27)12-18(24(34)29-2)22(15)31-25(35)21-13-20(26(36)37-14-16-7-4-3-5-8-16)32-33(21)23-19(28)9-6-10-30-23/h3-13H,14H2,1-2H3,(H,29,34)(H,31,35)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(nn2c3ncccc3Cl)C(=O)OCc4ccccc4"}, {"compound_id": 3431385, "pref_name": "PROPICONAZOLE", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3", "smiles": "CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl"}, {"compound_id": 3237198, "pref_name": "DISODIUM 8-[[5-ANILINOSULPHONYL-2-METHYLPHENYL]AZO]-7-HYDROXYNAPHTHALENE-1,3-DISULPHONATE", "inchikey": "VTPJKWZZLUVOPP-UHFFFAOYSA-L", "inchi": "InChI=1/C23H19N3O9S3.2Na/c1-14-7-9-17(36(28,29)26-16-5-3-2-4-6-16)12-19(14)24-25-23-20(27)10-8-15-11-18(37(30,31)32)13-21(22(15)23)38(33,34)35;;/h2-13,26-27H,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(O)C(N=NC3=CC(=CC=C3C)S(=O)(=O)NC=4C=CC=CC4)=C2C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 2319245, "pref_name": "TANSHINONE IIA SULFONATE", "inchikey": "UJCACMLMPLLRGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24)", "smiles": "Cc1c(S(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C"}, {"compound_id": 3428354, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-BUTYL-3-(ISOXAZOL-5-YLMETHYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "BWQUWUIRBWFDHQ-JLPGSUDCSA-N", "inchi": "InChI=1S/C28H33N5O5/c1-4-6-8-25-29-17-22(32(25)18-20-9-11-21(12-10-20)27(35)37-3)16-24-26(34)31(15-7-5-2)28(36)33(24)19-23-13-14-30-38-23/h9-14,16-17H,4-8,15,18-19H2,1-3H3/b24-16-", "smiles": "CCCCN1C(=O)N(Cc2oncc2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3219840, "pref_name": "HYDROXY BUPROPION", "inchikey": "RCOBKSKAZMVBHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3", "smiles": "CC1NC(C)(C)COC1(O)c1cccc(Cl)c1"}, {"compound_id": 3204935, "pref_name": "2-(1,3-BENZODIOXOL-5-YL)-4-METHOXYQUINOLINE", "inchikey": "QGCORDIPOBZNKC-UHFFFAOYSA-N", "smiles": "COC1=CC(=NC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4"}, {"compound_id": 3246501, "pref_name": "PHENYLACETYLSALICYLATE", "inchikey": "PSBAIJVSCTZDDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O4/c1-11(16)18-14-10-6-5-9-13(14)15(17)19-12-7-3-2-4-8-12/h2-10H,1H3", "smiles": "CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2"}, {"compound_id": 3440045, "pref_name": "7-(3-FLUOROBENZYLOXY)-4,5-DIHYDROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "WKMPRSTYCHGKNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FN4O/c17-13-3-1-2-11(8-13)10-22-14-5-6-15-12(9-14)4-7-16-18-19-20-21(15)16/h1-3,5-6,8-9H,4,7,10H2", "smiles": "Fc1cccc(COc2ccc3c(CCc4nnnn34)c2)c1"}, {"compound_id": 3202721, "pref_name": "ZINC PYRITHIONE", "inchikey": "PICXIOQBANWBIZ-UHFFFAOYSA-N", "smiles": "[Zn+2].[O-]N1C=CC=CC1=S.[O-]N1C=CC=CC1=S"}, {"compound_id": 3214062, "pref_name": "HEXABROMODODECANE", "inchikey": "HPYKUSUQLFQWGK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20Br6/c1-2-3-4-5-6-7-8-9-10(13)11(14,15)12(16,17)18/h10H,2-9H2,1H3", "smiles": "BrC(CCCCCCCCC)C(Br)(Br)C(Br)(Br)Br"}, {"compound_id": 3194790, "pref_name": "3-[(4-FLUORO-2-NITROPHENYL)AMINO]PROPANOL", "inchikey": "BUEQGTVYXFOTHO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11FN2O3/c10-7-2-3-8(11-4-1-5-13)9(6-7)12(14)15/h2-3,6,11,13H,1,4-5H2", "smiles": "O=[N+]([O-])C1=CC(F)=CC=C1NCCCO"}, {"compound_id": 3431203, "pref_name": "YADANZIOSIDE F", "inchikey": "BYBDRFPMKPUWDZ-FDSGHLLVSA-N", "inchi": "InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)45-14)42-10(2)31)23(37)19(36)21(28)27(11,3)6-12(15(9)32)43-25-18(35)17(34)16(33)13(7-30)44-25/h6,9,11,13-14,16-23,25,30,33-37H,5,7-8H2,1-4H3/t9-,11-,13+,14+,16+,17-,18+,19+,20+,21+,22+,23-,25+,27-,28+,29+/m0/s1", "smiles": "COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5[C@H](C)C(=O)C(=C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)OC(=O)[C@H](OC(=O)C)[C@@H]24"}, {"compound_id": 3455637, "pref_name": "N-(2,3-DIFLUORO-4-(TRIFLUOROMETHOXY)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "IYEDKEGTVUGMGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7F7N2O3/c16-6-2-1-3-7(17)10(6)13(25)24-14(26)23-8-4-5-9(12(19)11(8)18)27-15(20,21)22/h1-5H,(H2,23,24,25,26)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2F"}, {"compound_id": 3457050, "pref_name": "6-(ISOPROPYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "IFUGFOALXGJNCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO3S2/c1-7(2)14-9-6-4-5-8(10-9)13-15(3,11)12/h4-7H,1-3H3", "smiles": "CC(C)Sc1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3218130, "pref_name": "TRIBUTYL(PENTACHLOROPHENOXY)STANNANE", "inchikey": "AGSMIWJKNRFJRL-UHFFFAOYSA-M", "inchi": "InChI=1/C6HCl5O.3C4H9.Sn/c7-1-2(8)4(10)6(12)5(11)3(1)9;3*1-3-4-2;/h12H;3*1,3-4H2,2H3;/q;;;;+1/p-1/rC18H27Cl5OSn/c1-4-7-10-25(11-8-5-2,12-9-6-3)24-18-16(22)14(20)13(19)15(21)17(18)23/h4-12H2,1-3H3", "smiles": "ClC=1C(Cl)=C(Cl)C(O[Sn](CCCC)(CCCC)CCCC)=C(Cl)C1Cl"}, {"compound_id": 3444343, "pref_name": "1-(2,4-DINITROPHENYL)-2-((1E,4E)-1,5-DIPHENYLPENTA-1,4-DIEN-3-YLIDENE)HYDRAZINE", "inchikey": "IJOSYDXSWVJTAT-PHEQNACWSA-N", "inchi": "InChI=1S/C23H18N4O4/c28-26(29)21-15-16-22(23(17-21)27(30)31)25-24-20(13-11-18-7-3-1-4-8-18)14-12-19-9-5-2-6-10-19/h1-17,25H/b13-11+,14-12+", "smiles": "[O-][N+](=O)c1ccc(NN=C(\\C=C\\c2ccccc2)\\C=C\\c3ccccc3)c(c1)[N+](=O)[O-]"}, {"compound_id": 3444192, "pref_name": "RAC-2-(BENZO[D][1,3]DIOXOL-5-YL)-2-(6-FLUORO-1-METHYL-1H-INDOL-3-YL)-N-(2-METHOXY-4-METHYLPHENYLSULFONYL)ACETAMIDE", "inchikey": "ZLSUWQHIYSFEQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23FN2O6S/c1-15-4-9-24(23(10-15)33-3)36(31,32)28-26(30)25(16-5-8-21-22(11-16)35-14-34-21)19-13-29(2)20-12-17(27)6-7-18(19)20/h4-13,25H,14H2,1-3H3,(H,28,30)", "smiles": "COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c2ccc3OCOc3c2)c4cn(C)c5cc(F)ccc45"}, {"compound_id": 3250695, "pref_name": "7,11-DIMETHYLDODEC-10-EN-3-ONE", "inchikey": "BHIKFSYWWLGMRR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O/c1-5-14(15)11-7-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3", "smiles": "O=C(CC)CCCC(C)CCC=C(C)C"}, {"compound_id": 3237825, "pref_name": "2-CYCLOHEXEN-1-ONE, 3-METHYL-6-(1-METHYLETHYL)-, (S)-", "inchikey": "YSTPAHQEHQSRJD-VIFPVBQESA-N", "inchi": "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1", "smiles": "CC(C)[C@@H]1CCC(=CC1=O)C"}, {"compound_id": 3246951, "pref_name": "BIS[(TRIMETHYLSILYL)METHYL]MERCURY", "inchikey": "UQOFJLBRRNSQKQ-UHFFFAOYSA-N", "inchi": "InChI=1/2C4H11Si.Hg/c2*1-5(2,3)4;/h2*1H2,2-4H3;/rC8H22HgSi2/c1-10(2,3)7-9-8-11(4,5)6/h7-8H2,1-6H3", "smiles": "C[Si](C)(C)C[Hg]C[Si](C)(C)C"}, {"compound_id": 3442900, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-ETHOXY-4,1-PHENYLENE)BIS(2-(2-(DIMETHYLAMINO)ETHYLAMINO)ACETATE)", "inchikey": "KUGOKHOYDLKAGO-UTLPMFLDSA-N", "inchi": "InChI=1S/C35H48N4O8/c1-7-44-32-21-26(11-15-30(32)46-34(42)24-36-17-19-38(3)4)9-13-28(40)23-29(41)14-10-27-12-16-31(33(22-27)45-8-2)47-35(43)25-37-18-20-39(5)6/h9-16,21-22,36-37H,7-8,17-20,23-25H2,1-6H3/b13-9+,14-10+", "smiles": "CCOc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CNCCN(C)C)c(OCC)c2)ccc1OC(=O)CNCCN(C)C"}, {"compound_id": 3196617, "pref_name": "SIBRAFIBAN", "inchikey": "QLXPHEULWVKIDR-FVRDMJKUSA-N", "inchi": "InChI=1S/C20H28N4O6/c1-3-29-17(25)12-30-16-8-10-24(11-9-16)20(27)13(2)22-19(26)15-6-4-14(5-7-15)18(21)23-28/h4-7,13,16,18H,3,8-12,21H2,1-2H3,(H,22,26)/t13-,18?/m0/s1", "smiles": "CCOC(=O)COC1CCN(CC1)C(=O)[C@H](C)NC(=O)c2ccc(cc2)C(N)=NO"}, {"compound_id": 3447455, "pref_name": "(E)-N-(1-((TETRAHYDROFURAN-3-YL)METHYL)TETRAHYDROPYRIMIDIN-2(1H)-YLIDENE)NITRAMIDE ", "inchikey": "XLLWFWZRQBQJPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N4O3/c14-13(15)11-9-10-3-1-4-12(9)6-8-2-5-16-7-8/h8H,1-7H2,(H,10,11)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCCN1CC2CCOC2"}, {"compound_id": 3433288, "pref_name": "DIETHYL BENZAMIDO(PHENYL)METHYLPHOSPHONATE", "inchikey": "WSFJEDKBRTZTPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22NO4P/c1-3-22-24(21,23-4-2)18(16-13-9-6-10-14-16)19-17(20)15-11-7-5-8-12-15/h5-14,18H,3-4H2,1-2H3,(H,19,20)", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1ccccc1)c2ccccc2"}, {"compound_id": 2321945, "pref_name": "MIVEBRESIB", "inchikey": "RDONXGFGWSSFMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3", "smiles": "CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1"}, {"compound_id": 3244383, "pref_name": "MANGANESE PHTHALOCYANINE", "inchikey": "ZFZFGCCLWQMEDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H24N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16,33-40H", "smiles": "[Mn++].N1C2=C3C=CC=CC3=C1NC1=C3C=CC=CC3=C(NC3=C4C=CC=CC4=C(N3)NC3=C4C=CC=CC4=C(N2)[N-]3)[N-]1"}, {"compound_id": 3198284, "pref_name": "{1-METHYL-2-[(1,2,2-TRIMETHYLBICYCLO[3.1.0]HEX-3-YL)METHYL]CYCLOPROPYL}METHANOL", "inchikey": "OAKFACUIGQLOCA-UHFFFAOYNA-N", "inchi": "InChI=1S/C15H26O/c1-13(2)10(6-12-8-15(12,13)4)5-11-7-14(11,3)9-16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1", "smiles": "CC1(CO)CC1CC1CC2CC2(C)C1(C)C"}, {"compound_id": 3427873, "pref_name": "5-(2-CHLORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-7-PIPERIDIN-4-YL-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "OYFILJIGXDGSAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22Cl3N3O/c26-20-5-2-1-4-17(20)18-12-16(15-8-10-29-11-9-15)13-23-19(18)14-30-25(32)31(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29H,8-11,14H2,(H,30,32)", "smiles": "Clc1ccccc1c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)C5CCNCC5"}, {"compound_id": 2320600, "pref_name": "DIMETHYLCURCUMIN", "inchikey": "ZMGUKFHHNQMKJI-CIOHCNBKSA-N", "inchi": "InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-", "smiles": "COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC"}, {"compound_id": 3445344, "pref_name": "2-BUTYL-5-CHLORO-3-(3,5-DIMETHYL-ISOXAZOL-4-YLMETHYL)-3H-IMIDAZOLE-4-CARBALDEHYDE", "inchikey": "LYIVKKJCNWQZEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClN3O2/c1-4-5-6-13-16-14(15)12(8-19)18(13)7-11-9(2)17-20-10(11)3/h8H,4-7H2,1-3H3", "smiles": "CCCCc1nc(Cl)c(C=O)n1Cc2c(C)onc2C"}, {"compound_id": 3433954, "pref_name": "1-(4-CHLOROPHENYL-3-METHYL-5-(4-METHYLPHENYLSULFONYL)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-5-YLMETHYL)ETHER", "inchikey": "MNOUNMBVNSSJAH-CCVNUDIWSA-N", "inchi": "InChI=1S/C24H20Cl2N4O3S/c1-16-3-10-21(11-4-16)34(31,32)24-22(14-28-33-15-18-5-12-23(26)27-13-18)17(2)29-30(24)20-8-6-19(25)7-9-20/h3-14H,15H2,1-2H3/b28-14+", "smiles": "Cc1ccc(cc1)S(=O)(=O)c2c(\\C=N\\OCc3ccc(Cl)nc3)c(C)nn2c4ccc(Cl)cc4"}, {"compound_id": 3446173, "pref_name": "7-METHOXY-3-(4-(TRIFLUOROMETHYL)BENZYLIDENE)CHROMAN-4-ONE", "inchikey": "PIDXYJRVADNZDS-XYOKQWHBSA-N", "inchi": "InChI=1S/C18H13F3O3/c1-23-14-6-7-15-16(9-14)24-10-12(17(15)22)8-11-2-4-13(5-3-11)18(19,20)21/h2-9H,10H2,1H3/b12-8+", "smiles": "COc1ccc2C(=O)\\C(=C\\c3ccc(cc3)C(F)(F)F)\\COc2c1"}, {"compound_id": 3432022, "pref_name": "3,4-METHYLENDIOXY ACETOPHENONE", "inchikey": "BMHMKWXYXFBWMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3", "smiles": "CC(=O)c1ccc2OCOc2c1"}, {"compound_id": 3445659, "pref_name": "REL-4-AMINO-N'-(2,4-DIP-TOLYL-3-AZABICYCLO[3.3.1]NONAN-9-YLIDENE)BENZOHYDRAZIDE", "inchikey": "BUNFYBRJVZNIJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N4O/c1-18-6-10-20(11-7-18)26-24-4-3-5-25(27(31-26)21-12-8-19(2)9-13-21)28(24)32-33-29(34)22-14-16-23(30)17-15-22/h6-17,24-27,31H,3-5,30H2,1-2H3,(H,33,34)", "smiles": "Cc1ccc(cc1)C2NC(C3CCCC2C3=NNC(=O)c4ccc(N)cc4)c5ccc(C)cc5"}, {"compound_id": 3255173, "pref_name": "AMMONIUM (S)-5-[(4-AMINO-4-CARBOXY-1-OXOBUTYL)AMINO]-2-NITROBENZOATE", "inchikey": "GFABNNMTRVBLPZ-QRPNPIFTSA-N", "inchi": "InChI=1/C12H13N3O7.H3N/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18;/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20);1H3", "smiles": "O=C([O-])C1=CC(=CC=C1[N+](=O)[O-])NC(=O)CCC(N)C(=O)O.[NH4+]"}, {"compound_id": 3197494, "pref_name": "N-BENZYL-N-ETHYL-M-TOLUIDINE", "inchikey": "VIACAIAQHPLINF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N/c1-3-17(13-15-9-5-4-6-10-15)16-11-7-8-14(2)12-16/h4-12H,3,13H2,1-2H3", "smiles": "CCN(Cc1ccccc1)c1cccc(C)c1"}, {"compound_id": 3427434, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(2-METHYL-1-OXO-1-PHENYLPROPAN-2-YL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "VCLHBPALCKRVFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H31N7O2/c1-4-5-15-26-33-37(30(2,3)27(38)23-11-7-6-8-12-23)29(39)36(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)28-31-34-35-32-28/h6-14,16-19H,4-5,15,20H2,1-3H3,(H,31,32,34,35)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C(C)(C)C(=O)c5ccccc5"}, {"compound_id": 3233340, "pref_name": "COPPER BIS(DIMETHYLDITHIOCARBAMATE)", "inchikey": "ZOUQIAGHKFLHIA-UHFFFAOYSA-L", "inchi": "InChI=1/2C3H7NS2.Cu/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2", "smiles": "[Cu+2].S=C([S-])N(C)C.CN(C)C([S-])=S"}, {"compound_id": 3240093, "pref_name": "TERT-BUTYL PERBENZOATE", "inchikey": "GJBRNHKUVLOCEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3", "smiles": "CC(C)(C)OOC(=O)c1ccccc1"}, {"compound_id": 3237793, "pref_name": "2-METHYLPYRAZINE", "inchikey": "CAWHJQAVHZEVTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3", "smiles": "Cc1cnccn1"}, {"compound_id": 3200731, "pref_name": "ACRIFOLINE", "inchikey": "NKDOONPOQHRNLY-PSDNQQDLSA-N", "inchi": "InChI=1S/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3/t10-,11-,13-,14-,16-/m1/s1", "smiles": "C[C@@H]1C[C@]23[C@@H]4CCCN2CCC=C3[C@@H](C[C@H]4O)C1=O"}, {"compound_id": 3221981, "pref_name": "N-[2-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)ETHYL]-5-{[3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)PROPANOYL]AMINO}PENTANAMIDE", "inchikey": "KJEKRODBOPOEGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H58N2O4/c1-34(2,3)26-20-24(21-27(32(26)42)35(4,5)6)14-16-30(40)38-18-13-19-39-31(41)17-15-25-22-28(36(7,8)9)33(43)29(23-25)37(10,11)12/h20-23,42-43H,13-19H2,1-12H3,(H,38,40)(H,39,41)", "smiles": "CC(C)(C)c1cc(CCC(=O)NCCCNC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C"}, {"compound_id": 3456373, "pref_name": "(E)-3-(2-HYDROXYPHENYL)-1-(5-ISOBUTYLPYRAZIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "VGSZTNZKIRNRBO-BQYQJAHWSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-12(2)9-14-10-19-15(11-18-14)17(21)8-7-13-5-3-4-6-16(13)20/h3-8,10-12,20H,9H2,1-2H3/b8-7+", "smiles": "CC(C)Cc1cnc(cn1)C(=O)\\C=C\\c2ccccc2O"}, {"compound_id": 3433141, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((3-ISOPROPYLISOXAZOL-5-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "NCENLEGOWNSLRM-FYWRMAATSA-N", "inchi": "InChI=1S/C16H23N3O4S/c1-5-21-6-7-22-16(20)13(9-17)15(24-4)18-10-12-8-14(11(2)3)19-23-12/h8,11,18H,5-7,10H2,1-4H3/b15-13+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(c1)C(C)C)\\SC)\\C#N"}, {"compound_id": 3250962, "pref_name": "DISODIUM 4-[2-[(12-HYDROXY-1-OXOOCTADEC-9-ENYL)AMINO]ETHYL] 2-SULPHONATOSUCCINATE", "inchikey": "REIVZOOGBSSPEG-UHFFFAOYSA-L", "inchi": "InChI=1/C24H43NO9S.2Na/c1-2-3-4-11-14-20(26)15-12-9-7-5-6-8-10-13-16-22(27)25-17-18-34-23(28)19-21(24(29)30)35(31,32)33;;/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,25,27)(H,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(OCCNC(=O)CCCCCCCC=CCC(O)CCCCCC)CC(C(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3221196, "pref_name": "N,O-DIDESMETHYLVENLAFAXINE", "inchikey": "MMSWXJSQCAEDLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3", "smiles": "OC2(C(c1ccc(O)cc1)CNC)CCCCC2"}, {"compound_id": 3260068, "pref_name": "3-HYDROXYQUINOLINE", "inchikey": "IQQDNMHUOLMLNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H", "smiles": "Oc1cnc2ccccc2c1"}, {"compound_id": 3208153, "pref_name": "DINONANOIC ACID, DIESTER WITH OXYDI(PROPANOL)", "inchikey": "QNQFILNCKAALEB-UHFFFAOYSA-N", "inchi": "InChI=1/C24H46O5/c1-3-5-7-9-11-13-17-23(25)28-21-15-19-27-20-16-22-29-24(26)18-14-12-10-8-6-4-2/h3-22H2,1-2H3", "smiles": "O=C(OCCCOCCCOC(=O)CCCCCCCC)CCCCCCCC"}, {"compound_id": 2318551, "pref_name": "RIVICICLIB", "inchikey": "QLUYMIVVAYRECT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3", "smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO"}, {"compound_id": 3244094, "pref_name": "1,2-DIDECYL 4-OCTYL BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "XANWHXYTNWDVPG-UHFFFAOYSA-N", "inchi": "InChI=1/C37H62O6/c1-4-7-10-13-16-18-21-24-29-42-36(39)33-27-26-32(35(38)41-28-23-20-15-12-9-6-3)31-34(33)37(40)43-30-25-22-19-17-14-11-8-5-2/h26-27,31H,4-25,28-30H2,1-3H3", "smiles": "O=C(OCCCCCCCC)C1=CC=C(C(=O)OCCCCCCCCCC)C(=C1)C(=O)OCCCCCCCCCC"}, {"compound_id": 3460775, "pref_name": "(E)-METHYL3-(3,4-DIMETHOXYPHENYL)-2-((4-(4-METHOXYPHENYL)-5-OXO-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)-ACRYLATE", "inchikey": "BPZZAQWSRBTLFP-RVDMUPIBSA-N", "inchi": "InChI=1S/C21H22N4O6/c1-28-17-8-6-16(7-9-17)25-21(27)24(22-23-25)13-15(20(26)31-4)11-14-5-10-18(29-2)19(12-14)30-3/h5-12H,13H2,1-4H3/b15-11+", "smiles": "COC(=O)\\C(=C\\c1ccc(OC)c(OC)c1)\\CN2N=NN(C2=O)c3ccc(OC)cc3"}, {"compound_id": 3427353, "pref_name": "5-IODO-1-METHYLINDOLINE-2,3-DIONE ", "inchikey": "FVRVCKWJOSBBDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6INO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3", "smiles": "CN1C(=O)C(=O)c2cc(I)ccc12"}, {"compound_id": 3446258, "pref_name": "2-(4-(2-AMINO-6-(3,4-DIMETHOXYPHENYL)PYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE 5,5-DIOXIDE", "inchikey": "ZSAREJQKCVBUDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26N6O4S/c1-17-28-27(21-7-5-6-8-26(21)40(36,37)34(28)2)33-35(17)20-12-9-18(10-13-20)22-16-23(32-29(30)31-22)19-11-14-24(38-3)25(15-19)39-4/h5-16H,1-4H3,(H2,30,31,32)", "smiles": "COc1ccc(cc1OC)c2cc(nc(N)n2)c3ccc(cc3)n4nc5c6ccccc6S(=O)(=O)N(C)c5c4C"}, {"compound_id": 3203819, "pref_name": "D&C RED 27", "inchikey": "ZYIBVBKZZZDFOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26/h1-2,29-30H", "smiles": "Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3c2c(Cl)c(Cl)c(Cl)c3Cl)c1Br"}, {"compound_id": 3226350, "pref_name": "3-(BROMOMETHYL)-6-(TERT-BUTYL)-2,4-XYLENOL", "inchikey": "FWQNVJNDLOHEOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19BrO/c1-8-6-11(13(3,4)5)12(15)9(2)10(8)7-14/h6,15H,7H2,1-5H3", "smiles": "Cc1c(CBr)c(C)c(O)c(c1)C(C)(C)C"}, {"compound_id": 3224131, "pref_name": "SODIUM A-BROMO-P-TOLUENESULPHONATE", "inchikey": "VUIRTEIRZXTTPR-UHFFFAOYSA-M", "inchi": "InChI=1/C7H7BrO3S.Na/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-4H,5H2,(H,9,10,11);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(C=C1)CBr"}, {"compound_id": 3233997, "pref_name": "METHYL D-TYROSINATE HYDROCHLORIDE", "inchikey": "VXYFARNRGZWHTJ-SBSPUUFOSA-N", "inchi": "InChI=1/C10H13NO3.ClH/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7;/h2-5,9,12H,6,11H2,1H3;1H", "smiles": "Cl.COC(=O)[C@H](N)Cc1ccc(O)cc1"}, {"compound_id": 3444246, "pref_name": "6-(M-TOLYLAMINO)-1,3,5-TRIAZINE-2,4-DIYL BIS(4-ETHOXYPHENYLCARBAMODITHIOATE)", "inchikey": "DFLGVVHVIBEDTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N6O2S4/c1-4-35-22-13-9-19(10-14-22)30-27(37)39-25-32-24(29-21-8-6-7-18(3)17-21)33-26(34-25)40-28(38)31-20-11-15-23(16-12-20)36-5-2/h6-17H,4-5H2,1-3H3,(H,30,37)(H,31,38)(H,29,32,33,34)", "smiles": "CCOc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc4ccc(OCC)cc4)n2)cc1"}, {"compound_id": 3453536, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-PROPOXYBENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "JGDUWXKAKVIMCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClN3O2/c1-4-10-23-13-8-6-12(7-9-13)11-19-17(22)16-15(18)14(5-2)20-21(16)3/h6-9H,4-5,10-11H2,1-3H3,(H,19,22)", "smiles": "CCCOc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1"}, {"compound_id": 3455815, "pref_name": "(S)-2-(4-ALLYL-2-METHOXY-PHENOXY)-4-ISOPROPYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "QDNXFXWSYRHZQE-CRIUFTBBSA-N", "inchi": "InChI=1S/C15H22NO3PS/c1-5-6-12-7-8-14(15(9-12)17-4)19-20(21)16-13(10-18-20)11(2)3/h5,7-9,11,13H,1,6,10H2,2-4H3,(H,16,21)/t13-,20?/m1/s1", "smiles": "COc1cc(CC=C)ccc1OP2(=S)N[C@H](CO2)C(C)C"}, {"compound_id": 3451286, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(6-FLUOROBENZO[D]THIAZOL-2-YL)ACETAMIDE", "inchikey": "PRXJJCDCPZKRLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39FN8OS/c1-19-11-20(2)16-40(15-19)30-37-29(38-31(39-30)41-17-21(3)12-22(4)18-41)23-5-8-25(9-6-23)34-14-28(42)36-32-35-26-10-7-24(33)13-27(26)43-32/h5-10,13,19-22,34H,11-12,14-18H2,1-4H3,(H,35,36,42)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4nc5ccc(F)cc5s4)cc3)N6CC(C)CC(C)C6"}, {"compound_id": 3253723, "pref_name": "3-BENZYLOXY-1-PROPANOL", "inchikey": "FUCYABRIJPUVAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2", "smiles": "OCCCOCc1ccccc1"}, {"compound_id": 3211027, "pref_name": "ETHYL 3-(ETHYLTHIO)BUTYRATE", "inchikey": "JMXMTQDOJYBDSL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2S/c1-4-10-8(9)6-7(3)11-5-2/h7H,4-6H2,1-3H3", "smiles": "O=C(OCC)CC(SCC)C"}, {"compound_id": 3245920, "pref_name": "TRILINOLENIN C18:3", "inchikey": "UBEIMDKGOYBUKT-FLIQGJDUSA-N", "inchi": "InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,54H,4-6,13-15,22-24,31-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-", "smiles": "CCC=C/C/C=CCC=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=C/C/C=CCC=C/CC)OC(=O)CCCCCCCC=C/C/C=CCC=C/CC"}, {"compound_id": 3435683, "pref_name": "8-METHYL-2-PHENYLDIHYDROIMIDAZO[4,5-C]PYRAZOLO[3,4-E]PYRIDAZINE", "inchikey": "UIRUGGOUWXELRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N6/c1-7-9-10-13(19-18-12(9)17-16-7)15-11(14-10)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15,19)(H,16,17,18)", "smiles": "Cc1n[nH]c2nnc3nc([nH]c3c12)c4ccccc4"}, {"compound_id": 2125129, "pref_name": "RAPACURONIUM BROMIDE", "inchikey": "LVQTUXZKLGXYIU-GWSNJHLMSA-M", "inchi": "InChI=1S/C37H61N2O4.BrH/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2;/h6,27-33,35H,1,7-25H2,2-5H3;1H/q+1;/p-1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-;/m0./s1", "smiles": "C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1.[Br-]"}, {"compound_id": 3435760, "pref_name": "N-(3,4-DIFLUOROPHENYL)-2-METHYL-3-NITROBENZAMIDE", "inchikey": "SSUWIKHINXMVLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F2N2O3/c1-8-10(3-2-4-13(8)18(20)21)14(19)17-9-5-6-11(15)12(16)7-9/h2-7H,1H3,(H,17,19)", "smiles": "Cc1c(cccc1[N+](=O)[O-])C(=O)Nc2ccc(F)c(F)c2"}, {"compound_id": 3459563, "pref_name": "6-(2,4,6-TRICHLOROPHENYL)-5H-PYRROLO[3,4-B]PYRAZINE-5,7(6H)-DIONE", "inchikey": "UZRUOFUYYAGTBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl3N3O2/c13-5-3-6(14)10(7(15)4-5)18-11(19)8-9(12(18)20)17-2-1-16-8/h1-4H", "smiles": "Clc1cc(Cl)c(N2C(=O)c3nccnc3C2=O)c(Cl)c1"}, {"compound_id": 3455639, "pref_name": "2-(4-(TRIFLUOROMETHOXY)PHENYL)-5-(2-(TRIFLUOROMETHYL)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "BPXXWSCUAUYAPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8F6N2O2S/c17-15(18,19)12-4-2-1-3-11(12)13-23-14(25)24(27-13)9-5-7-10(8-6-9)26-16(20,21)22/h1-8H", "smiles": "FC(F)(F)Oc1ccc(cc1)N2SC(=NC2=O)c3ccccc3C(F)(F)F"}, {"compound_id": 3428737, "pref_name": "3-ACETYLCOUMARIN", "inchikey": "CSPIFKKOBWYOEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3", "smiles": "CC(=O)C1=Cc2ccccc2OC1=O"}, {"compound_id": 3457704, "pref_name": "6,8-DIIODO3-(4-IODOBENZYL)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "XIFMHNYESLMJQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11I3N2O/c1-9-20-15-13(6-12(18)7-14(15)19)16(22)21(9)8-10-2-4-11(17)5-3-10/h2-7H,8H2,1H3", "smiles": "CC1=Nc2c(I)cc(I)cc2C(=O)N1Cc3ccc(I)cc3"}, {"compound_id": 3231781, "pref_name": "2-ETHYL-2-HYDROXYBUTYRIC ACID", "inchikey": "LXVSANCQXSSLPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)", "smiles": "CCC(O)(CC)C(=O)[O-]"}, {"compound_id": 3230074, "pref_name": "2-(4-(2-BENZOFURYL)PHENYL)-5-NAPHTHO(2,3-B)FURAN-2-YL-1,3,4-OXADIAZOLE", "inchikey": "JHGWRYNCGDMRHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16N2O3/c1-2-6-20-14-24-22(13-19(20)5-1)15-25(32-24)28-30-29-27(33-28)18-11-9-17(10-12-18)26-23-8-4-3-7-21(23)16-31-26/h1-16H", "smiles": "o1cc2ccccc2c1c1ccc(cc1)c1nnc(o1)c1cc2cc3ccccc3cc2o1"}, {"compound_id": 3257430, "pref_name": "ZIRCONIUM LINOLEATE", "inchikey": "FHKLMBANUTXHKQ-LPPMGWMRSA-J", "inchi": "InChI=1S/4C18H32O2.Zr/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h4*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;;;+4/p-4/b4*7-6-,10-9-;", "smiles": "CCCCC/C=CC/C=CCCCCCCCC(=O)[O-].CCCCC/C=CC/C=CCCCCCCCC(=O)[O-].CCCCC/C=CC/C=CCCCCCCCC(=O)[O-].CCCCC/C=CC/C=CCCCCCCCC(=O)[O-].[Zr+4]"}, {"compound_id": 3203193, "pref_name": "2,5-DIMETHYL-3-(METHYLDITHIO)FURAN", "inchikey": "ZZXDUGZYDILQMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10OS2/c1-5-4-7(10-9-3)6(2)8-5/h4H,1-3H3", "smiles": "CC1=CC(=C(O1)C)SSC"}, {"compound_id": 3235617, "pref_name": "1,2-BENZENEDICARBONYL DICHLORIDE", "inchikey": "FYXKZNLBZKRYSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H", "smiles": "ClC(=O)c1ccccc1C(Cl)=O"}, {"compound_id": 3258832, "pref_name": "ISOPROPYL HYDROGEN ADIPATE", "inchikey": "BRPCDOLEVHTTRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-7(2)13-9(12)6-4-3-5-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)", "smiles": "CC(C)OC(=O)CCCCC(=O)O"}, {"compound_id": 3211270, "pref_name": "1-NAPHTHALENESULFONIC ACID, 6-DIAZO-5,6-DIHYDRO-5-OXO-, ESTER WITH PHENYL(2,3,4-TRIHYDROXYPHENYL)METHANONE", "inchikey": "WVRFNJXNBZHDGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16N4O8S/c24-26-27-25-17-10-8-14-15(21(17)30)2-1-3-19(14)36(33,34)35-13-6-4-12(5-7-13)20(29)16-9-11-18(28)23(32)22(16)31/h1-7,9-11,24,28,31-32H,8H2", "smiles": "Oc1ccc(c(O)c1O)C(=O)c2ccc(O[S](=O)(=O)c3cccc4C(=O)C(=CCc34)N=NN=N)cc2"}, {"compound_id": 3447061, "pref_name": "COMMUNESIN A", "inchikey": "QKUUVGNHUMKUAN-SFCIDSGNSA-N", "inchi": "InChI=1S/C28H32N4O2/c1-16(33)31-14-12-27-18-9-5-6-10-19(18)29-24-28(27)13-15-32(25(27)31)22(23-26(2,3)34-23)17-8-7-11-20(21(17)28)30(24)4/h5-11,22-25,29H,12-15H2,1-4H3/t22-,23+,24+,25+,27-,28-/m0/s1", "smiles": "CN1[C@H]2Nc3ccccc3[C@@]45CCN([C@@H]4N6CC[C@]25c7c(cccc17)[C@H]6[C@H]8OC8(C)C)C(=O)C"}, {"compound_id": 3439473, "pref_name": "1-(4-FLUOROPHENYL)-7,7-DIMETHYL-4-[1-PHENYL-3-(THIOPHEN-2-YL)-1H-PYRAZOL-4-YL]-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "NQUUOKANNUBKQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26FN3O2S/c1-30(2)16-24-28(25(35)17-30)22(15-27(36)34(24)21-12-10-19(31)11-13-21)23-18-33(20-7-4-3-5-8-20)32-29(23)26-9-6-14-37-26/h3-14,18,22H,15-17H2,1-2H3", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C(=O)CC2c3cn(nc3c4cccs4)c5ccccc5)c6ccc(F)cc6"}, {"compound_id": 3244630, "pref_name": "2-METHYLALLYL ACETATE", "inchikey": "IVKYUXHYUAMPMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-5(2)4-8-6(3)7/h1,4H2,2-3H3", "smiles": "CC(=C)COC(=O)C"}, {"compound_id": 3214938, "pref_name": "(+/-)-ALPHA-METHYLBENZYL ACETATE", "inchikey": "QUMXDOLUJCHOAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3", "smiles": "CC(OC(C)=O)c1ccccc1"}, {"compound_id": 3440228, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(BENZO[D][1,3]DIOXOL-5-YL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "PGEIMFOVIDFHPS-KOEQRZSOSA-N", "inchi": "InChI=1S/C30H28N2O7/c1-19(33)32-27(21-10-13-28-29(14-21)39-18-38-28)15-26(31-32)20-8-11-23(12-9-20)37-16-22-6-4-5-7-24(22)25(17-35-2)30(34)36-3/h4-14,17,27H,15-16,18H2,1-3H3/b25-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4ccc5OCOc5c4)C(=O)C"}, {"compound_id": 3204193, "pref_name": "ALUMINUM CHLORIDE HYDROXIDE SULFATE", "inchikey": "QRKRQLCFUHBBQX-UHFFFAOYSA-J", "inchi": "InChI=1/Al.ClH.H2O4S.H2O/c;;1-5(2,3)4;/h;1H;(H2,1,2,3,4);1H2/q+3;;;/p-4", "smiles": "[OH-].[Al+3].[Cl-].[O-]S(=O)(=O)[O-]"}, {"compound_id": 3450359, "pref_name": "27-ALPHAISOPROPOXY MILBEMYCIN A4", "inchikey": "BPKIQLDGKDOPBS-OTIIXVDFSA-N", "inchi": "InChI=1S/C35H52O8/c1-8-29-23(6)14-15-34(43-29)19-26-18-25(42-34)13-12-22(5)16-21(4)10-9-11-27-33(39-20(2)3)41-31-30(36)24(7)17-28(32(37)40-26)35(27,31)38/h9-12,17,20-21,23,25-26,28-31,33,36,38H,8,13-16,18-19H2,1-7H3/b10-9+,22-12+,27-11+/t21-,23-,25+,26-,28-,29+,30+,31+,33-,34+,35+/m0/s1", "smiles": "CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\C[C@@H](C)\\C=C\\C=C\\4/[C@@H](OC(C)C)O[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2"}, {"compound_id": 3193432, "pref_name": "BENZENAMINE, 4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-N,N-DIETHYL-", "inchikey": "ITPXXHNVFVJOTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16Cl2N4O2/c1-3-21(4-2)12-7-5-11(6-8-12)19-20-16-14(17)9-13(22(23)24)10-15(16)18/h5-10H,3-4H2,1-2H3/b20-19+", "smiles": "CCN(CC)c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3450965, "pref_name": "(R,S)-METHYL-IMIDACLOPRID", "inchikey": "PCQCQCIFVHSSNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClN5O2/c1-7(8-2-3-9(11)13-6-8)15-5-4-12-10(15)14-16(17)18/h2-3,6-7H,4-5H2,1H3,(H,12,14)", "smiles": "CC(N1CCN/C/1=N\\[N+](=O)[O-])c2ccc(Cl)nc2"}, {"compound_id": 3440231, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(2-FLUOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "OIBKWHLZDWMQNZ-XIEYBQDHSA-N", "inchi": "InChI=1S/C29H27FN2O5/c1-19(33)32-28(24-10-6-7-11-26(24)30)16-27(31-32)20-12-14-22(15-13-20)37-17-21-8-4-5-9-23(21)25(18-35-2)29(34)36-3/h4-15,18,28H,16-17H2,1-3H3/b25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4ccccc4F)C(=O)C"}, {"compound_id": 3239967, "pref_name": "G-HEXADECALACTONE", "inchikey": "SRIFJCOBFTWCTM-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCC1CCC(O1)=O"}, {"compound_id": 3233498, "pref_name": "FURO(2,3-B)QUINOLIN-8-OL, 4-METHOXY-", "inchikey": "VGVNNMLKTSWBAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3", "smiles": "COC1=C2C=COC2=NC2=C1C=CC=C2O"}, {"compound_id": 3233326, "pref_name": "CIS-3-VINYLCYCLOHEXYL ACETATE", "inchikey": "MFFQZYIDSYOHOP-ZJUUUORDSA-N", "inchi": "InChI=1/C10H16O2/c1-3-9-5-4-6-10(7-9)12-8(2)11/h3,9-10H,1,4-7H2,2H3", "smiles": "CC(=O)O[C@H]1CCC[C@H](C1)C=C"}, {"compound_id": 2128302, "pref_name": "SULTHIAME", "inchikey": "HMHVCUVYZFYAJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)", "smiles": "NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1"}, {"compound_id": 3432096, "pref_name": "4-(5,7-DIOXO-5H-DIBENZO[C,E]AZEPIN-6(7H)-YL)BENZOICACID ", "inchikey": "RQHPZTXKUDWDBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13NO4/c23-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(24)22(19)14-11-9-13(10-12-14)21(25)26/h1-12H,(H,25,26)", "smiles": "OC(=O)c1ccc(cc1)N2C(=O)c3ccccc3c4ccccc4C2=O"}, {"compound_id": 3454285, "pref_name": "LALIOSIDE", "inchikey": "ZLGYDHODHCRHMW-WHFNTLTKSA-N", "inchi": "InChI=1S/C14H18O10/c1-4(16)8-5(17)2-6(18)9(19)13(8)24-14-12(22)11(21)10(20)7(3-15)23-14/h2,7,10-12,14-15,17-22H,3H2,1H3/t7-,10-,11+,12-,14+/m1/s1", "smiles": "CC(=O)c1c(O)cc(O)c(O)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O"}, {"compound_id": 3446363, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(3''-NITRO)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "IFPSMIWBFPNEMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19N3O2/c31-30(32)22-15-9-14-21(18-22)29-26(20-12-5-2-6-13-20)27(29)23-16-7-8-17-24(23)28-25(27)19-10-3-1-4-11-19/h1-18,26H", "smiles": "[O-][N+](=O)c1cccc(c1)N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3250287, "pref_name": "BENZOIC ACID, 4-(METHYLSULFONYL)-2-NITRO-", "inchikey": "QNOUABMNRMROSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)", "smiles": "CS(=O)(=O)c1ccc(C(O)=O)c(c1)[N+]([O-])=O"}, {"compound_id": 3245688, "pref_name": "1-CHLORO-2-ISOTHIOCYANATO-4-NITROBENZENE", "inchikey": "QSSZYQDXSYYXKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3ClN2O2S/c8-6-2-1-5(10(11)12)3-7(6)9-4-13/h1-3H", "smiles": "[O-][N+](=O)c1cc(N=C=S)c(Cl)cc1"}, {"compound_id": 3207390, "pref_name": "BENZALDEHYDE, 2-AMINO-", "inchikey": "FXWFZIRWWNPPOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2", "smiles": "Nc1c(C=O)cccc1"}, {"compound_id": 3234157, "pref_name": "2,3-PYRIDINEDICARBOXYLIC ACID, STRONTIUM SALT", "inchikey": "LXNNOUWKHMGNOK-UHFFFAOYSA-L", "inchi": "InChI=1S/C7H5NO4.Sr/c9-6(10)4-2-1-3-8-5(4)7(11)12;/h1-3H,(H,9,10)(H,11,12);/q;+2/p-2", "smiles": "[Sr++].[O-]C(=O)C1=C(N=CC=C1)C([O-])=O"}, {"compound_id": 3203403, "pref_name": "11,16,17,21-TETRAHYDROXYPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "SEKYBDYVXDAYPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3", "smiles": "O=C1C=C/[C@]4(/C(=C/1)CC[C@@H]2[C@@H]4[C@@H](O)C[C@@]3([C@@](O)(C(=O)CO)[C@H](O)C[C@@H]23)C)C"}, {"compound_id": 2126937, "pref_name": "HYDROMORPHONE", "inchikey": "WVLOADHCBXTIJK-YNHQPCIGSA-N", "inchi": "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5"}, {"compound_id": 3200185, "pref_name": "PYRROLO[3,4-C]PYRROLE-1,4-DIONE, 3,6-BIS[3-(DODECYLSULFONYL)PHENYL]-2,5-DIHYDRO- .", "inchikey": "MWSOKXYCUANAAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H60N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-29-51(47,48)35-27-23-25-33(31-35)39-37-38(42(46)43-39)40(44-41(37)45)34-26-24-28-36(32-34)52(49,50)30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31-32H,3-22,29-30H2,1-2H3,(H,43,46)(H,44,45)", "smiles": "CCCCCCCCCCCCS(=O)(=O)C1=CC=CC(=C1)C1=C2C(=O)NC(=C2C(=O)N1)C1=CC(=CC=C1)S(=O)(=O)CCCCCCCCCCCC"}, {"compound_id": 3435855, "pref_name": "3-(FURAN-2-YL)-1-(4-METHOXYPHENYL)-3-(PHENYLTHIO)PROPAN-1-ONE", "inchikey": "RGOKIVGDMQRTMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O3S/c1-22-16-11-9-15(10-12-16)18(21)14-20(19-8-5-13-23-19)24-17-6-3-2-4-7-17/h2-13,20H,14H2,1H3", "smiles": "COc1ccc(cc1)C(=O)CC(Sc2ccccc2)c3occc3"}, {"compound_id": 3261560, "pref_name": "N'-(2,4-DIMETHYLPHENYL)-N-METHYLFORMAMIDINE", "inchikey": "JIIOLEGNERQDIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)", "smiles": "C(=NC)Nc1c(cc(cc1)C)C"}, {"compound_id": 3206258, "pref_name": "4-PROPYLPHENOL", "inchikey": "KLSLBUSXWBJMEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3", "smiles": "CCCc1ccc(O)cc1"}, {"compound_id": 3456955, "pref_name": "N-(2-CHLORO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-4-FLUOROPHENYL)ETHANESULFONAMIDE", "inchikey": "XXZBAIFXQKSHAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClF3N4O3S/c1-3-24(22,23)18-9-5-10(8(14)4-7(9)13)20-12(21)19(11(15)16)6(2)17-20/h4-5,11,18H,3H2,1-2H3", "smiles": "CCS(=O)(=O)Nc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl"}, {"compound_id": 3456435, "pref_name": "1,1,1-TRIFLUORO-3-(3-METHOXYPHENYLTHIO)PROPAN-2-ONE", "inchikey": "IWRCWRSMOWQZSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9F3O2S/c1-15-7-3-2-4-8(5-7)16-6-9(14)10(11,12)13/h2-5H,6H2,1H3", "smiles": "COc1cccc(SCC(=O)C(F)(F)F)c1"}, {"compound_id": 3204842, "pref_name": "2-((4-(3-(4,5-DICHLORO-2-METHYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)PHENYL)SULPHONYL)ETHYL ACETATE", "inchikey": "BPENLBNVXIQZEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl2N2O4S/c1-13-11-18(21)19(22)12-17(13)20-7-8-24(23-20)15-3-5-16(6-4-15)29(26,27)10-9-28-14(2)25/h3-6,11-12H,7-10H2,1-2H3", "smiles": "CC(=O)OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1c(C)cc(Cl)c(Cl)c1"}, {"compound_id": 3460559, "pref_name": "4-(4'-BENZYLOXYPHENYL-2'-HYDROXY)-6-(4''-METHYLPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "BVFZCDWQCBDJOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3O2/c1-16-7-9-18(10-8-16)21-14-22(27-24(25)26-21)20-12-11-19(13-23(20)28)29-15-17-5-3-2-4-6-17/h2-14,28H,15H2,1H3,(H2,25,26,27)", "smiles": "Cc1ccc(cc1)c2cc(nc(N)n2)c3ccc(OCc4ccccc4)cc3O"}, {"compound_id": 3220665, "pref_name": "GALLEIN", "inchikey": "PHLYOKFVXIVOJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O7/c21-13-7-5-11-17(15(13)23)26-18-12(6-8-14(22)16(18)24)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,21-24H", "smiles": "Oc1ccc2c(Oc3c(ccc(O)c3O)C32OC(=O)c2c3cccc2)c1O"}, {"compound_id": 3193181, "pref_name": "3-(TETRACOSENYL)SUCCINIC ANHYDRIDE", "inchikey": "PBEZIOVQZJRKCA-UHFFFAOYSA-N", "inchi": "InChI=1/C28H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-25-27(29)31-28(26)30/h23-24,26H,2-22,25H2,1H3", "smiles": "O=C1OC(=O)C(C=CCCCCCCCCCCCCCCCCCCCCCC)C1"}, {"compound_id": 2125261, "pref_name": "SODIUM LACTATE", "inchikey": "NGSFWBMYFKHRBD-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H6O3.Na/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1", "smiles": "CC(O)C(=O)[O-].[Na+]"}, {"compound_id": 3199866, "pref_name": "1,2,4-DITHIAZOLIDINE-3-THIONE, 5-IMINO-", "inchikey": "YWZHEXZIISFIDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2N2S3/c3-1-4-2(5)7-6-1/h(H2,3,4,5)", "smiles": "Nc1nc(=S)ss1"}, {"compound_id": 3458895, "pref_name": "N-((1,3-DIPHENYL-1H-PYRAZOL-4-YL)(2-HYDROXYNAPHTHALEN-1-YL)METHYL)ACETAMIDE", "inchikey": "BDVFQYICLUROIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23N3O2/c1-19(32)29-28(26-23-15-9-8-10-20(23)16-17-25(26)33)24-18-31(22-13-6-3-7-14-22)30-27(24)21-11-4-2-5-12-21/h2-18,28,33H,1H3,(H,29,32)", "smiles": "CC(=O)NC(c1cn(nc1c2ccccc2)c3ccccc3)c4c(O)ccc5ccccc45"}, {"compound_id": 2321721, "pref_name": "CE-326597", "inchikey": "UBNMGTSDHSQBEL-PMERELPUSA-N", "inchi": "InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1", "smiles": "CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21"}, {"compound_id": 3229897, "pref_name": "PHENOL B", "inchikey": "KWIARTUNLAUWCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO4/c1-2-22-17-12-15(21)8-9-16(17)24-19(14-6-4-3-5-7-14)18-13-20-10-11-23-18/h3-9,12,18-21H,2,10-11,13H2,1H3", "smiles": "CCOc1cc(ccc1OC(c1ccccc1)C1CNCCO1)O"}, {"compound_id": 3241798, "pref_name": "3-METHYLHEXANE-3-THIOL", "inchikey": "AAKKPKDORDWLSG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16S/c1-4-6-7(3,8)5-2/h8H,4-6H2,1-3H3", "smiles": "SC(C)(CC)CCC"}, {"compound_id": 3444599, "pref_name": "4-[5-(4-FLUORO-PHENYLAMINO)-[1,3,4]THIADIAZOL-2-YLSULFANYL]-BENZENESULFONYLCHLORIDE", "inchikey": "OMHAWGLCMOBANN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClFN3O2S3/c15-24(20,21)12-7-5-11(6-8-12)22-14-19-18-13(23-14)17-10-3-1-9(16)2-4-10/h1-8H,(H,17,18)", "smiles": "Fc1ccc(Nc2nnc(Sc3ccc(cc3)S(=O)(=O)Cl)s2)cc1"}, {"compound_id": 3219070, "pref_name": "PROPANEDIOIC ACID, OXO-, DIETHYL ESTER", "inchikey": "DBKKFIIYQGGHJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O5/c1-3-11-6(9)5(8)7(10)12-4-2/h3-4H2,1-2H3", "smiles": "CCOC(=O)C(=O)C(=O)OCC"}, {"compound_id": 3204258, "pref_name": "PROPYL PROPANETHIOSULFONATE", "inchikey": "OUIASSQOLAEHIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2S2/c1-3-5-9-10(7,8)6-4-2/h3-6H2,1-2H3", "smiles": "CCCSS(=O)(=O)CCC"}, {"compound_id": 3455050, "pref_name": "(TETRAHYDROFURAN-3-YL)METHANOL", "inchikey": "PCPUMGYALMOCHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c6-3-5-1-2-7-4-5/h5-6H,1-4H2", "smiles": "OCC1CCOC1"}, {"compound_id": 3234142, "pref_name": "4-CHLORO-2-METHYLANILINE", "inchikey": "CXNVOWPRHWWCQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3", "smiles": "Cc1cc(Cl)ccc1N"}, {"compound_id": 3196109, "pref_name": "(\u00b1)-N-[N-(2-BROMO-1-OXOPROPYL)GLYCYL]-GLYCINE", "inchikey": "XDBDRCFCQAKVQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11BrN2O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3H2,1H3,(H,9,11)(H,10,14)(H,12,13)", "smiles": "CC(Br)C(=O)NCC(=O)NCC(O)=O"}, {"compound_id": 3245143, "pref_name": "N-[4-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE", "inchikey": "DFDHFECLWHHELH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8F3NO/c1-6(14)13-8-4-2-7(3-5-8)9(10,11)12/h2-5H,1H3,(H,13,14)", "smiles": "O=C(NC1=CC=C(C=C1)C(F)(F)F)C"}, {"compound_id": 3198168, "pref_name": "BENZYL (2,2,2-TRIFLUORO-1-HYDROXYETHYL)CARBAMATE", "inchikey": "HXWXCYLZKBKLEX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10F3NO3/c11-10(12,13)8(15)14-9(16)17-6-7-4-2-1-3-5-7/h1-5,8,15H,6H2,(H,14,16)", "smiles": "O=C(OCC=1C=CC=CC1)NC(O)C(F)(F)F"}, {"compound_id": 2124091, "pref_name": "GATIFLOXACIN", "inchikey": "XUBOMFCQGDBHNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)", "smiles": "COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12"}, {"compound_id": 2322297, "pref_name": "CP-724714", "inchikey": "LLVZBTWPGQVVLW-SNAWJCMRSA-N", "inchi": "InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+", "smiles": "COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1"}, {"compound_id": 3216705, "pref_name": "1-CHLORO-2-ISOPROPYL-5-METHYLCYCLOHEXANE", "inchikey": "OMLOJNNKKPNVKN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19Cl/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6H2,1-3H3", "smiles": "CC(C)C1CCC(C)CC1Cl"}, {"compound_id": 3459332, "pref_name": "N-METHYL-N-(2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-4-YL)ETHYL)PROPAN-1-AMINE TRIHYDROBROMIDE", "inchikey": "HSNWWHPXCRXKQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30N4S.3BrH/c1-4-7-18(3)9-6-15-14-21-16(17-15)20-12-10-19(8-5-2)11-13-20;;;/h14H,4-13H2,1-3H3;3*1H", "smiles": "Br.Br.Br.CCCN(C)CCc1csc(n1)N2CCN(CCC)CC2"}, {"compound_id": 3259952, "pref_name": "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-NONADECAOXAOCTAPENTACONTAN-58-OL", "inchikey": "VRCXDIVMTHNVKE-UHFFFAOYSA-N", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3429652, "pref_name": "N-(4-CHLOROPHENYL)-4-(1,3-DIOXOISOINDOLIN-2-YL)BUTANAMIDE ", "inchikey": "ZRMFCDUSOAXRTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O3/c19-12-7-9-13(10-8-12)20-16(22)6-3-11-21-17(23)14-4-1-2-5-15(14)18(21)24/h1-2,4-5,7-10H,3,6,11H2,(H,20,22)", "smiles": "Clc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1"}, {"compound_id": 3260729, "pref_name": "CINNAMYL VALERATE", "inchikey": "FLSKWIBFXUNBAW-JXMROGBWSA-N", "inchi": "InChI=1/C14H18O2/c1-2-3-11-14(15)16-12-7-10-13-8-5-4-6-9-13/h4-10H,2-3,11-12H2,1H3", "smiles": "O=C(OCC=CC=1C=CC=CC1)CCCC"}, {"compound_id": 3260000, "pref_name": "5-[(4-AMINOPHENYL)AZO]-3-METHYLSALICYLIC ACID", "inchikey": "YTIOMBPRIHISAH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13N3O3/c1-8-6-11(7-12(13(8)18)14(19)20)17-16-10-4-2-9(15)3-5-10/h2-7,18H,15H2,1H3,(H,19,20)", "smiles": "O=C(O)C1=CC(N=NC2=CC=C(N)C=C2)=CC(=C1O)C"}, {"compound_id": 3254195, "pref_name": "PHYSALIN E", "inchikey": "YFLAVJCREXGADP-ZNNLFOCUSA-N", "inchi": "InChI=1S/C28H32O11/c1-22-10-16-24(3)28-18(22)19(31)27(39-28,36-11-13(22)20(32)37-16)17-12(6-8-26(28,35)21(33)38-24)23(2)15(30)5-4-7-25(23,34)9-14(17)29/h4-5,12-14,16-18,29,34-35H,6-11H2,1-3H3/t12-,13-,14+,16+,17-,18-,22+,23-,24-,25-,26-,27+,28-/m0/s1", "smiles": "C[C@]12C[C@@H]3[C@]4([C@]56[C@@H]1C(=O)[C@](O5)([C@H]7[C@H](CC[C@@]6(C(=O)O4)O)[C@]8(C(=O)C=CC[C@@]8(C[C@H]7O)O)C)OC[C@@H]2C(=O)O3)C"}, {"compound_id": 3455480, "pref_name": "N-METHOXY-2-OXO-2-(THIOPHEN-3-YLMETHYLAMINO)ACETIMIDOYL CYANIDE", "inchikey": "GPNNRABOKAUOME-XYOKQWHBSA-N", "inchi": "InChI=1S/C9H9N3O2S/c1-14-12-8(4-10)9(13)11-5-7-2-3-15-6-7/h2-3,6H,5H2,1H3,(H,11,13)/b12-8+", "smiles": "CO\\N=C(/C#N)\\C(=O)NCc1ccsc1"}, {"compound_id": 3428753, "pref_name": "3-(2-HYDROXYPHENYL)-1-PHENYLPROP-2-EN-1-ONE ", "inchikey": "UDOOPSJCRMKSGL-ZHACJKMWSA-N", "inchi": "InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-11,16H/b11-10+", "smiles": "Oc1ccccc1\\C=C\\C(=O)c2ccccc2"}, {"compound_id": 3236471, "pref_name": "7-KETOOCTANOIC ACID", "inchikey": "OSAHCBHKCKPJGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11)", "smiles": "CC(=O)CCCCCC(=O)O"}, {"compound_id": 3458448, "pref_name": "(2S)-2-(ACETYLAMINO)-3-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)PHENYL]PROPANAMIDE", "inchikey": "MYVJTIKATHQBIL-PXYINDEMSA-N", "inchi": "InChI=1S/C14H17N3O5S/c1-8(18)16-11(14(15)20)6-9-2-4-10(5-3-9)12-7-13(19)17-23(12,21)22/h2-5,11-12H,6-7H2,1H3,(H2,15,20)(H,16,18)(H,17,19)/t11-,12?/m0/s1", "smiles": "CC(=O)N[C@@H](Cc1ccc(cc1)C2CC(=O)NS2(=O)=O)C(=O)N"}, {"compound_id": 3253454, "pref_name": "13-DOCOSENOIC ACID, 13,14-DIIODO-, ETHYL ESTER", "inchikey": "WSQHMHDYNAVUJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H44I2O2/c1-3-5-6-7-13-16-19-22(25)23(26)20-17-14-11-9-8-10-12-15-18-21-24(27)28-4-2/h3-21H2,1-2H3/b23-22+", "smiles": "CCCCCCCC/C(=C(I)/CCCCCCCCCCCC(=O)OCC)/I"}, {"compound_id": 2127323, "pref_name": "MENATETRENONE", "inchikey": "DKHGMERMDICWDU-GHDNBGIDSA-N", "inchi": "InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O"}, {"compound_id": 3241032, "pref_name": "1H-1,2,3-TRIAZOLE", "inchikey": "QWENRTYMTSOGBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)", "smiles": "N1C=CN=N1"}, {"compound_id": 3221236, "pref_name": "NIBROXANE", "inchikey": "VFBSFSGHILWWIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8BrNO4/c1-4-10-2-5(6,3-11-4)7(8)9/h4H,2-3H2,1H3/t4-,5+", "smiles": "CC1OCC(Br)(CO1)[N+](=O)[O-]"}, {"compound_id": 3459661, "pref_name": "4-(4-NITROPHENYL)-6-(3,4,5-TRIMETHOXYPHENYL)-5,6-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "KUKPWZQNSJMXEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O5S/c1-25-16-8-12(9-17(26-2)18(16)27-3)15-10-14(20-19(28)21-15)11-4-6-13(7-5-11)22(23)24/h4-9,15H,10H2,1-3H3,(H,21,28)", "smiles": "COc1cc(cc(OC)c1OC)C2CC(=NC(=S)N2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3439582, "pref_name": "4-HYDROXY-3-(3-(2,3,4-TRIMETHOXYPHENYL)ACRYLOYL)-2H-CHROMEN-2-ONE", "inchikey": "WEBGVWCDRAZGPD-CSKARUKUSA-N", "inchi": "InChI=1S/C21H18O7/c1-25-16-11-9-12(19(26-2)20(16)27-3)8-10-14(22)17-18(23)13-6-4-5-7-15(13)28-21(17)24/h4-11,23H,1-3H3/b10-8+", "smiles": "COc1ccc(\\C=C\\C(=O)C2=C(O)c3ccccc3OC2=O)c(OC)c1OC"}, {"compound_id": 3250882, "pref_name": "BENZENESULFONIC ACID, 4-CHLORO-2-[2-[2-HYDROXY-3-[[(2- METHOXYPHENYL)AMINO]CARBONYL]-1-NAPHTHALENYL]DIAZENYL]-5- METHYL-, SODIUM SALT (1:1)", "inchikey": "AEUVNCDLNIBLGM-UHFFFAOYSA-M", "inchi": "InChI=1S/C25H20ClN3O6S.Na/c1-14-11-22(36(32,33)34)20(13-18(14)26)28-29-23-16-8-4-3-7-15(16)12-17(24(23)30)25(31)27-19-9-5-6-10-21(19)35-2;/h3-13,30H,1-2H3,(H,27,31)(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].COC1=CC=CC=C1NC(=O)C1=CC2=C(C=CC=C2)C(N=NC2=CC(Cl)=C(C)C=C2S([O-])(=O)=O)=C1O"}, {"compound_id": 3230723, "pref_name": "5-METHYLHEXAN-2-OL", "inchikey": "ZDVJGWXFXGJSIU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O/c1-6(2)4-5-7(3)8/h6-8H,4-5H2,1-3H3", "smiles": "OC(C)CCC(C)C"}, {"compound_id": 3438853, "pref_name": "4-(6-CYANO-5-(2,5-DIOXOPYRROLIDINYL)-7-(4-NITROPHENYL)-7H-PYRANO[2,3-D]THIAZOL-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "JPIZVJFBBUKIFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16N6O7S2/c24-11-16-19(12-1-5-14(6-2-12)29(32)33)20-21(36-22(16)28-17(30)9-10-18(28)31)27-23(37-20)26-13-3-7-15(8-4-13)38(25,34)35/h1-8,19H,9-10H2,(H,26,27)(H2,25,34,35)", "smiles": "NS(=O)(=O)c1ccc(Nc2nc3OC(=C(C#N)C(c4ccc(cc4)[N+](=O)[O-])c3s2)N5C(=O)CCC5=O)cc1"}, {"compound_id": 3203875, "pref_name": "3-HYDROXY-N-PHENYLANILINE", "inchikey": "NDACNGSDAFKTGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-9,13-14H", "smiles": "c1ccc(cc1)Nc2cccc(c2)O"}, {"compound_id": 3436575, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(FURAN-2-YLMETHYL)UREA", "inchikey": "SLKVGOKOENKPPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O2S/c17-12(14-8-9-4-3-7-18-9)16-13-15-10-5-1-2-6-11(10)19-13/h1-7H,8H2,(H2,14,15,16,17)", "smiles": "O=C(NCc1occc1)Nc2nc3ccccc3s2"}, {"compound_id": 3442578, "pref_name": "(S)-4-(4-(4-(4-(2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)ETHYL)BENZAMIDO)-5-ETHOXY-5-OXOPENTANOYLOXY)BUT-2-YNYLOXY)-3-(PHENYLSULFONYL)-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "ZAHOEXCTCDRVBU-VWLOTQADSA-N", "inchi": "InChI=1S/C34H33N7O11S/c1-2-49-33(45)25(37-29(43)22-13-10-21(11-14-22)12-15-23-20-36-28-27(23)30(44)39-34(35)38-28)16-17-26(42)50-18-6-7-19-51-31-32(41(46)52-40-31)53(47,48)24-8-4-3-5-9-24/h3-5,8-11,13-14,20,25H,2,12,15-19H2,1H3,(H,37,43)(H4,35,36,38,39,44)/t25-/m0/s1", "smiles": "CCOC(=O)[C@H](CCC(=O)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c2ccccc2)NC(=O)c3ccc(CCc4c[nH]c5NC(=NC(=O)c45)N)cc3"}, {"compound_id": 3252271, "pref_name": "N-METHYLSOLASODINE", "inchikey": "RPNUGHPOPSPHKR-XMSHHSNWSA-N", "inchi": "InChI=1S/C28H45NO2/c1-17-8-13-28(29(5)16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25,30H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24+,25+,26+,27+,28-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)N(C1)C"}, {"compound_id": 3246120, "pref_name": "2-((2-(ETHYLTHIO)ETHYL)THIO)AMINE", "inchikey": "JOSVHNVOXNQDTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NS2/c1-2-8-5-6-9-4-3-7/h2-7H2,1H3", "smiles": "CCSCCSCCN"}, {"compound_id": 3455393, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-6-METHYLIMIDAZO[2,1-B][1,3,4]THIADIAZOLE-5-SULFONAMIDE", "inchikey": "DRRSGMCGBCLJNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N7O5S2/c1-6-9(19-12(14-6)25-5-13-19)26(21,22)18-11(20)17-10-15-7(23-2)4-8(16-10)24-3/h4-5H,1-3H3,(H2,15,16,17,18,20)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C)nc3scnn23)n1"}, {"compound_id": 3207742, "pref_name": "(6R-(6ALPHA,7BETA(R*)))-3-(ACETOXYMETHYL)-7-((FORMYLOXY)PHENYLACETAMIDO)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "MSJXQSMNIAQALT-DDUZABMNSA-N", "inchi": "InChI=1S/C19H18N2O8S/c1-10(23)28-7-12-8-30-18-13(17(25)21(18)14(12)19(26)27)20-16(24)15(29-9-22)11-5-3-2-4-6-11/h2-6,9,13,15,18H,7-8H2,1H3,(H,20,24)(H,26,27)/t13-,15-,18-/m1/s1", "smiles": "CC(=O)OCC1=C(N2C(SC1)C(NC(=O)C(OC=O)c1ccccc1)C2=O)C(=O)O"}, {"compound_id": 3211096, "pref_name": "MAGNESIUM GLYCINATE", "inchikey": "AACACXATQSKRQG-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H5NO2.Mg/c2*3-1-2(4)5;/h2*1,3H2,(H,4,5);/q;;+2/p-2", "smiles": "[Mg++].NCC([O-])=O.NCC([O-])=O"}, {"compound_id": 3260576, "pref_name": "ZOLMITRIPTAN N-OXIDE", "inchikey": "GZYCQRZFJIZOKU-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H21N3O3/c1-19(2,21)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-22-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1", "smiles": "CN(=O)(C)CCc1c[nH]c2ccc(C[C@H]3COC(=N3)O)cc12"}, {"compound_id": 3220427, "pref_name": "N-BUTYL-2-ETHYLHEXYLAMINE", "inchikey": "WNTBDUYEISRPNS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27N/c1-4-7-9-12(6-3)11-13-10-8-5-2/h12-13H,4-11H2,1-3H3", "smiles": "N(CCCC)CC(CC)CCCC"}, {"compound_id": 2128582, "pref_name": "UBENIMEX", "inchikey": "VGGGPCQERPFHOB-RDBSUJKOSA-N", "inchi": "InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O"}, {"compound_id": 3209494, "pref_name": "1,4-BIS(BROMOMETHYL)-2,3,5,6-TETRAMETHYLBENZENE", "inchikey": "OREPDRBSWICSCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16Br2/c1-7-8(2)12(6-14)10(4)9(3)11(7)5-13/h5-6H2,1-4H3", "smiles": "Cc1c(C)c(CBr)c(C)c(C)c1CBr"}, {"compound_id": 3248067, "pref_name": "BENZOYLPROP-ETHYL", "inchikey": "SLCGUGMPSUYJAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1"}, {"compound_id": 3214768, "pref_name": "SODIUM 2-PROPENYL-THIOSULFATE", "inchikey": "VMVJHUQYGGBQDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O3S2.Na/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);", "smiles": "S(S(=O)(=O)O)CC=C.[Na]"}, {"compound_id": 2320323, "pref_name": "IODAMIDE", "inchikey": "VVDGWALACJEJKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)", "smiles": "CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I"}, {"compound_id": 3220889, "pref_name": "N-[2-[(2,5-DICHLORO-4-NITROPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]ACETAMIDE", "inchikey": "SYYKXSDKWNMILD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H19Cl2N5O3/c1-4-24(5-2)12-6-7-15(17(8-12)21-11(3)26)22-23-16-9-14(20)18(25(27)28)10-13(16)19/h6-10H,4-5H2,1-3H3,(H,21,26)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=CC(Cl)=C(C=C2Cl)[N+](=O)[O-])N(CC)CC)C"}, {"compound_id": 3248717, "pref_name": "ICOSYL 5-OXO-L-PROLINATE", "inchikey": "XZXIMDVKCYRCBQ-QHCPKHFHSA-N", "inchi": "InChI=1S/C25H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-25(28)23-20-21-24(27)26-23/h23H,2-22H2,1H3,(H,26,27)/t23-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1"}, {"compound_id": 3227576, "pref_name": "ETHYLENE GLYCOL DIPALMITATE", "inchikey": "IKVCSHRLYCDSFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(35)37-31-32-38-34(36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3195619, "pref_name": "2-(4-NITROPHENOXY)ETHANOL", "inchikey": "YAPAEYFBLRVUMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO4/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2", "smiles": "OCCOc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3443328, "pref_name": "3-HYDROXY-17-GLUTAROYLOXY-16,17-SECOESTRA-1,3,5(10)-TRIENE-16-NITRILE", "inchikey": "ROKSQMRQLLIFEQ-ISHFTEKXSA-N", "inchi": "InChI=1S/C23H29NO5/c1-23(14-29-22(28)4-2-3-21(26)27)11-9-18-17-8-6-16(25)13-15(17)5-7-19(18)20(23)10-12-24/h6,8,13,18-20,25H,2-5,7,9-11,14H2,1H3,(H,26,27)/t18-,19-,20+,23-/m1/s1", "smiles": "C[C@]1(COC(=O)CCCC(=O)O)CC[C@H]2[C@@H](CCc3cc(O)ccc23)[C@@H]1CC#N"}, {"compound_id": 3232262, "pref_name": "?-ISOMORPHINE", "inchikey": "NJMOXXXFTFWKLU-ZKRLBSCHSA-N", "inchi": "InChI=1S/C17H19NO3/c1-18-7-6-17-13-5-4-11(19)15(17)10(18)8-9-2-3-12(20)16(21-13)14(9)17/h2-5,10-11,13,15,19-20H,6-8H2,1H3/t10-,11+,13+,15-,17-/m1/s1", "smiles": "CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2[C@@H](O)C=C4)c35"}, {"compound_id": 3228691, "pref_name": "BIS(2-HEXYLDECYL) MALEATE", "inchikey": "WVWNMPSIIYQZIT-FLWNBWAVSA-N", "inchi": "InChI=1/C36H68O4/c1-5-9-13-17-19-23-27-33(25-21-15-11-7-3)31-39-35(37)29-30-36(38)40-32-34(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-34H,5-28,31-32H2,1-4H3", "smiles": "O=C(OCC(CCCCCC)CCCCCCCC)C=CC(=O)OCC(CCCCCC)CCCCCCCC"}, {"compound_id": 3209100, "pref_name": "SODIUM 4-CHLORO-3-[4,5-DIHYDRO-4-[(2-HYDROXY-4-NITROPHENYL)AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "SKTQCDDLKDZUTB-UHFFFAOYSA-M", "inchi": "InChI=1/C16H12ClN5O7S.Na/c1-8-15(19-18-12-5-2-9(22(25)26)6-14(12)23)16(24)21(20-8)13-7-10(30(27,28)29)3-4-11(13)17;/h2-7,15,23H,1H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=C2O)[N+](=O)[O-])C3=CC(=CC=C3Cl)S(=O)(=O)[O-]"}, {"compound_id": 3206714, "pref_name": "N,N',N''-TRIETHYL-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "LNCCBHFAHILMCT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18N6/c1-4-10-7-13-8(11-5-2)15-9(14-7)12-6-3/h4-6H2,1-3H3,(H3,10,11,12,13,14,15)", "smiles": "N=1C(=NC(=NC1NCC)NCC)NCC"}, {"compound_id": 3442631, "pref_name": "5-(4-(3-(4-(4-CHLORO-3-METHYLPHENOXY)-2-PROPYLPHENOXY)PROPOXY)PHENYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "PYOXONALANISON-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28ClNO5S/c1-3-5-20-17-23(35-22-10-12-24(29)18(2)16-22)11-13-25(20)34-15-4-14-33-21-8-6-19(7-9-21)26-27(31)30-28(32)36-26/h6-13,16-17,26H,3-5,14-15H2,1-2H3,(H,30,31,32)", "smiles": "CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 3215322, "pref_name": "5-CYANO-2,4,6-TRIIODOISOPHTHALIC ACID", "inchikey": "DAMMTPUDAGMEIL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H2I3NO4/c10-5-2(1-13)6(11)4(9(16)17)7(12)3(5)8(14)15/h(H,14,15)(H,16,17)", "smiles": "N#CC=1C(I)=C(C(=O)O)C(I)=C(C(=O)O)C1I"}, {"compound_id": 3238457, "pref_name": "CYCLOHEXANAMINE, 4,4'-METHYLENEBIS[N-(1-METHYLPROPYL)-", "inchikey": "PICLBAFTFYTURY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42N2/c1-5-16(3)22-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)23-17(4)6-2/h16-23H,5-15H2,1-4H3", "smiles": "CCC(C)NC1CCC(CC2CCC(CC2)NC(C)CC)CC1"}, {"compound_id": 3247912, "pref_name": "(3-PROPOXYPROPYL)BENZENE", "inchikey": "VUNSFNVCZZAWNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3", "smiles": "CCCOCCCc1ccccc1"}, {"compound_id": 3245323, "pref_name": "9-METHOXY-2,5,11-TRIMETHYL-6H-PYRIDO[4,3-B]CARBAZOLIUM IODIDE", "inchikey": "UMHIZUSDRRRZIC-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N2O.HI/c1-11-16-10-21(3)8-7-14(16)12(2)19-18(11)15-9-13(22-4)5-6-17(15)20-19;/h5-10H,1-4H3;1H", "smiles": "[I-].O(C1=CC=C2NC=3C(C2=C1)=C(C=4C=[N+](C=CC4C3C)C)C)C"}, {"compound_id": 3198049, "pref_name": "1-METHOXYOCTANE", "inchikey": "RIAWWRJHTAZJSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3", "smiles": "CCCCCCCCOC"}, {"compound_id": 3207956, "pref_name": "1-AMINO-2,2,2-TRICHLOROETHANOL", "inchikey": "UOUOCWPRMBRIEM-UHFFFAOYSA-N", "inchi": "InChI=1/C2H4Cl3NO/c3-2(4,5)1(6)7/h1,7H,6H2", "smiles": "ClC(Cl)(Cl)C(O)N"}, {"compound_id": 3250565, "pref_name": "ALLYL 2-ETHYLHEXANOATE", "inchikey": "ZEDLAAYLXASWJO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-4-7-8-10(6-3)11(12)13-9-5-2/h5,10H,2,4,6-9H2,1,3H3", "smiles": "O=C(OCC=C)C(CC)CCCC"}, {"compound_id": 3220431, "pref_name": "BUTANEDIOIC ACID,SULFO-,4-DODECYL 1-(2-PROPENYL)ESTER,SODIUM SALT", "inchikey": "MSYOTMBLCPLHFQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H34O7S.Na/c1-4-7-8-9-10-11-13-16(12-5-2)26-18(20)15-17(27(22,23)24)19(21)25-14-6-3;/h6,16-17H,3-5,7-15H2,1-2H3,(H,22,23,24);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCC(CCC)OC(=O)CC(C(=O)OCC=C)S([O-])(=O)=O"}, {"compound_id": 3220245, "pref_name": "BENZENEOCTADECANOL", "inchikey": "LBVYOCXVSZXQQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O/c25-23-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-20-24-21-17-15-18-22-24/h15,17-18,21-22,25H,1-14,16,19-20,23H2", "smiles": "OCCCCCCCCCCCCCCCCCCc1ccccc1"}, {"compound_id": 3446665, "pref_name": "5-(2-PYRIDYL)-1,2,4-OXADIAZOLE", "inchikey": "QFZQBHQQRWUYPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O/c1-6-10-8(12-11-6)7-4-2-3-5-9-7/h2-5H,1H3", "smiles": "Cc1noc(n1)c2ccccn2"}, {"compound_id": 3210111, "pref_name": "ETHYL (1-CYANOCYCLOHEXYL)ACETATE", "inchikey": "MRYZGCDTKUSBFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-2-14-10(13)8-11(9-12)6-4-3-5-7-11/h2-8H2,1H3", "smiles": "CCOC(=O)CC1(CCCCC1)C#N"}, {"compound_id": 3205432, "pref_name": "4-AMINO-5-BROMO-2-METHOXYBENZOIC ACID", "inchikey": "WHXLHIGUTBQVOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8BrNO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12)", "smiles": "COc1cc(N)c(Br)cc1C(=O)O"}, {"compound_id": 3255798, "pref_name": "N-[1-METHYL-2-(1-PIPERIDYL)ETHYL]PYRIDIN-2-AMINE", "inchikey": "BWCQXHWVBUZKSP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H21N3/c1-12(11-16-9-5-2-6-10-16)15-13-7-3-4-8-14-13/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,14,15)", "smiles": "N=1C=CC=CC1NC(C)CN2CCCCC2"}, {"compound_id": 3236394, "pref_name": "N-METHYL-N'-NITROGUANIDINE", "inchikey": "XCXKNNGWSDYMMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5)", "smiles": "CN=C(N)N[N+]([O-])=O"}, {"compound_id": 3238216, "pref_name": "NANAFROCIN", "inchikey": "ZCJHPTKRISJQTN-JGVFFNPUSA-N", "inchi": "InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1", "smiles": "C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)c3cccc(c3C2=O)O"}, {"compound_id": 3237271, "pref_name": "1-ETHYL-1-NITROSOUREA", "inchikey": "FUSGACRLAFQQRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)", "smiles": "CCN(N=O)C(=O)N"}, {"compound_id": 3249959, "pref_name": "2'-(2,4-DICHLORO-5-(1-METHYLETHOXY)PHENYL)-2,2-DIMETHYLPROPIONOHYDRAZIDE", "inchikey": "IRVAUMHWBDVRPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20Cl2N2O2/c1-8(2)20-12-7-11(9(15)6-10(12)16)17-18-13(19)14(3,4)5/h6-8,17H,1-5H3,(H,18,19)", "smiles": "CC(C)Oc1cc(NNC(=O)C(C)(C)C)c(Cl)cc1Cl"}, {"compound_id": 3458113, "pref_name": "4-AMINO-5-(4-CHLOROPHENYL)-5,6,7,8,9,10-HEXAHYDROPYRIMIDO[4,5-B]QUINOLINE", "inchikey": "SOPLKAJTQRBISF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN4/c18-11-7-5-10(6-8-11)14-12-3-1-2-4-13(12)22-17-15(14)16(19)20-9-21-17/h5-9,14H,1-4H2,(H3,19,20,21,22)", "smiles": "Nc1ncnc2NC3=C(CCCC3)C(c4ccc(Cl)cc4)c12"}, {"compound_id": 3453846, "pref_name": "3-((2-FLUOROETHOXY)METHYL)-N-(4-METHOXY-6-(2,2,2-TRIFLUOROETHOXY)PYRIMIDIN-2-YLCARBAMOYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "BLVITQVOHYBCFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F4N4O6S2/c1-27-10-6-11(29-8-15(17,18)19)21-13(20-10)22-14(24)23-31(25,26)12-9(2-5-30-12)7-28-4-3-16/h2,5-6H,3-4,7-8H2,1H3,(H2,20,21,22,23,24)", "smiles": "COc1cc(OCC(F)(F)F)nc(NC(=O)NS(=O)(=O)c2sccc2COCCF)n1"}, {"compound_id": 3436027, "pref_name": "(2R,5R)-N-(2-(2,6-DIMETHOXYPHENOXY)ETHYL)-5-PHENYL-1,4-DIOXAN-2-AMINE", "inchikey": "AZMXYPJIGNJSOZ-RBUKOAKNSA-N", "inchi": "InChI=1S/C20H25NO5/c1-22-16-9-6-10-17(23-2)20(16)24-12-11-21-19-14-25-18(13-26-19)15-7-4-3-5-8-15/h3-10,18-19,21H,11-14H2,1-2H3/t18-,19+/m0/s1", "smiles": "COc1cccc(OC)c1OCCN[C@H]2CO[C@@H](CO2)c3ccccc3"}, {"compound_id": 3430014, "pref_name": "1-(3-ETHOXY-2,6-DIFLUOROPHENETHYL)-3-(5-BROMOPYRIDIN-2-YL)THIOUREA ", "inchikey": "GLQCTOKPQDLBOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16BrF2N3OS/c1-2-23-13-5-4-12(18)11(15(13)19)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)", "smiles": "CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F"}, {"compound_id": 3446946, "pref_name": "N-ETHYL-1-METHYL-N-PROPYL-3-(2-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "BOTAALDVECIEAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22F3N3O2/c1-4-10-24(5-2)17(25)14-11-23(3)22-16(14)26-12-13-8-6-7-9-15(13)18(19,20)21/h6-9,11H,4-5,10,12H2,1-3H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCc2ccccc2C(F)(F)F"}, {"compound_id": 3438446, "pref_name": "(E)-4-DIMETHYLAMINO-3',5'-DIFLUOROCHALCONE", "inchikey": "ZYQVDKXXKPRCIN-VMPITWQZSA-N", "inchi": "InChI=1S/C17H15F2NO/c1-20(2)16-6-3-12(4-7-16)5-8-17(21)13-9-14(18)11-15(19)10-13/h3-11H,1-2H3/b8-5+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2cc(F)cc(F)c2)cc1"}, {"compound_id": 3217011, "pref_name": "1-(1,2-DIHYDRO-3-PYRIDYL)ETHAN-1-ONE HYDROCHLORIDE", "inchikey": "ORWYYDIZXNMHQM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO.ClH/c1-6(9)7-3-2-4-8-5-7;/h2-4,8H,5H2,1H3;1H", "smiles": "Cl.O=C(C1=CC=CNC1)C"}, {"compound_id": 2320608, "pref_name": "OUABAIN", "inchikey": "LPMXVESGRSUGHW-HBYQJFLCSA-N", "inchi": "InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3257016, "pref_name": "29-HYDROXY-3,6,9,12,15,18,21,24,27-NONAOXANONACOSYL OCTANOATE", "inchikey": "UHHALHNNMBVJHV-UHFFFAOYSA-N", "smiles": "CCCCCCCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)=O"}, {"compound_id": 3446459, "pref_name": "3-PHENYL-7-(PIPERAZIN-1-YL)-2-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDINE", "inchikey": "MHKIIJWKTVXMCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N5/c1-3-7-18(8-4-1)20-17-19-9-10-21(27-15-11-24-12-16-27)25-22(19)26-23(20)28-13-5-2-6-14-28/h1,3-4,7-10,17,24H,2,5-6,11-16H2", "smiles": "C1CCN(CC1)c2nc3nc(ccc3cc2c4ccccc4)N5CCNCC5"}, {"compound_id": 3442057, "pref_name": "1-BENZYL-3-(HYDROXY(2-METHOXYPHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "ISGINEFXFHNKSU-ZCXUNETKSA-N", "inchi": "InChI=1S/C19H17NO4/c1-24-16-10-6-5-9-14(16)18(22)17-15(21)12-20(19(17)23)11-13-7-3-2-4-8-13/h2-10,22H,11-12H2,1H3/b18-17-", "smiles": "COc1ccccc1\\C(=C\\2/C(=O)CN(Cc3ccccc3)C2=O)\\O"}, {"compound_id": 3261092, "pref_name": "1,1,5,5,5-HEXAMETHYL-3-PHENYL-3-[(TRIMETHYLSILYL)OXY]TRISILOXANE", "inchikey": "LINXHFKHZLOLEI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32O3Si4/c1-19(2,3)16-22(17-20(4,5)6,18-21(7,8)9)15-13-11-10-12-14-15/h10-14H,1-9H3", "smiles": "O([Si](O[Si](C)(C)C)(O[Si](C)(C)C)C=1C=CC=CC1)[Si](C)(C)C"}, {"compound_id": 3208591, "pref_name": "1-((3-(DIMETHYLAMINO)PROPYL)AMINO)-(3-(PERFLUORO-9-METHYLDECYL))PROPANOL", "inchikey": "IBEWQQXACSADKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19F23N2O/c1-44(2)7-3-6-43-8(45)4-5-9(20,21)11(23,24)13(27,28)15(31,32)17(35,36)16(33,34)14(29,30)12(25,26)10(22,18(37,38)39)19(40,41)42/h8,43,45H,3-7H2,1-2H3", "smiles": "C(N(C)C)CCNC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3193664, "pref_name": "4-(UNDECAN-5-YL)BENZENE-1-SULFONIC ACID (C11-LAS)", "inchikey": "FERBTPHUEYEGDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O3S/c1-3-5-7-8-10-15(9-6-4-2)16-11-13-17(14-12-16)21(18,19)20/h11-15H,3-10H2,1-2H3,(H,18,19,20)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCC)CCCCCC"}, {"compound_id": 3203667, "pref_name": "2-BENZYLOXY-5-VINYLANISOLE", "inchikey": "DPAUCHAAEWIRKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O2/c1-3-13-9-10-15(16(11-13)17-2)18-12-14-7-5-4-6-8-14/h3-11H,1,12H2,2H3", "smiles": "COc1c(OCc2ccccc2)ccc(C=C)c1"}, {"compound_id": 3455973, "pref_name": "NAPHTHALEN-1-YL ETHYLCARBAMATE", "inchikey": "CAYISWBEXVUXRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO2/c1-2-14-13(15)16-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3,(H,14,15)", "smiles": "CCNC(=O)Oc1cccc2ccccc12"}, {"compound_id": 3431751, "pref_name": "1-(2-HYDROXY-3-(4-PHENYLPIPERAZIN-1-YL)PROPYL)-3,3-DIPHENYLPYRROLIDIN-2-ONE", "inchikey": "PBKUITYMSMZGQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33N3O2/c33-27(22-30-18-20-31(21-19-30)26-14-8-3-9-15-26)23-32-17-16-29(28(32)34,24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-15,27,33H,16-23H2", "smiles": "OC(CN1CCN(CC1)c2ccccc2)CN3CCC(C3=O)(c4ccccc4)c5ccccc5"}, {"compound_id": 3251690, "pref_name": "2-AMINO-6-(1-METHYLETHYL)M-CRESOL HYDROCHLORIDE", "inchikey": "WGEKOPOQSIGQIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO.ClH/c1-6(2)8-5-4-7(3)9(11)10(8)12;/h4-6,12H,11H2,1-3H3;1H", "smiles": "Cl.OC1=C(N)C(=CC=C1C(C)C)C"}, {"compound_id": 3223341, "pref_name": "AMINOCYCLOPYRACHLOR", "inchikey": "KWAIHLIXESXTJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)", "smiles": "Nc1nc(nc(C(=O)O)c1Cl)C1CC1"}, {"compound_id": 3210051, "pref_name": "CITRONELLYL PROPIONATE", "inchikey": "POPNTVRHTZDEBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3", "smiles": "CCC(=O)OCCC(C)CCC=C(C)C"}, {"compound_id": 3251440, "pref_name": "3-HYDROXY-2-HYDROXYMETHYL-6-METHYLPYRIDINE", "inchikey": "PAGTXDLKXRBHFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-3,9-10H,4H2,1H3", "smiles": "Cc1ccc(O)c(CO)n1"}, {"compound_id": 3232449, "pref_name": "1H,1H,2H,2H-PERFLUORODECYLTRIMETHOXYSILANE", "inchikey": "HJIMAFKWSKZMBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13F17O3Si/c1-31-34(32-2,33-3)5-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h4-5H2,1-3H3", "smiles": "CO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC)OC"}, {"compound_id": 3203579, "pref_name": "BINDON", "inchikey": "YMFDOLAAUHRURP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10O3/c19-15-9-14(10-5-1-2-6-11(10)15)16-17(20)12-7-3-4-8-13(12)18(16)21/h1-8H,9H2", "smiles": "O=C1CC(=C2C(=O)c3c(cccc3)C2=O)c2c1cccc2"}, {"compound_id": 3227724, "pref_name": "N-(1-OXOBUTYL)-L-CYSTINE", "inchikey": "DZLKMQVMKBHIIE-BQBZGAKWSA-N", "inchi": "InChI=1S/C10H18N2O5S2/c1-2-3-8(13)12-7(10(16)17)5-19-18-4-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1", "smiles": "CCCC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O"}, {"compound_id": 3456281, "pref_name": "O-ETHYL O-2-ISOPROPYL-5-METHYLPHENYL O-HYDROGEN PHOSPHOROTHIOATE", "inchikey": "VXXFSUQBOXMXDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19O3PS/c1-5-14-16(13,17)15-12-8-10(4)6-7-11(12)9(2)3/h6-9H,5H2,1-4H3,(H,13,17)", "smiles": "CCOP(=S)(O)Oc1cc(C)ccc1C(C)C"}, {"compound_id": 3212574, "pref_name": "MICROCYSTIN LR", "inchikey": "ZYZCGGRZINLQBL-GWRQVWKTSA-N", "inchi": "InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1", "smiles": "COC(Cc1ccccc1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O"}, {"compound_id": 3255182, "pref_name": "BIS(TETRAHYDROFURFURYL) SEBACATE", "inchikey": "RHWOXBBBVFKHAN-UHFFFAOYSA-N", "inchi": "InChI=1/C20H34O6/c21-19(25-15-17-9-7-13-23-17)11-5-3-1-2-4-6-12-20(22)26-16-18-10-8-14-24-18/h17-18H,1-16H2", "smiles": "O=C(OCC1OCCC1)CCCCCCCCC(=O)OCC2OCCC2"}, {"compound_id": 3249713, "pref_name": "PAULITIN", "inchikey": "BJGUCDBGXVWUIY-KPHXCBFCSA-N", "inchi": "InChI=1S/C15H16O5/c1-8-9-4-6-13(2)15(20-13)7-5-10(16)19-14(15,3)11(9)18-12(8)17/h5,7,9,11H,1,4,6H2,2-3H3/t9-,11+,13+,14-,15+/m0/s1", "smiles": "C[C@@]12CC[C@@H]3[C@H]([C@]4([C@@]1(O2)C=CC(=O)O4)C)OC(=O)C3=C"}, {"compound_id": 3259580, "pref_name": "4,4',4''-TRIMETHYLTRITYL ALCOHOL", "inchikey": "DNWQXZDDISHGRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22O/c1-16-4-10-19(11-5-16)22(23,20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15,23H,1-3H3", "smiles": "Cc1ccc(cc1)C(O)(c1ccc(C)cc1)c1ccc(C)cc1"}, {"compound_id": 3256047, "pref_name": "2-(2-(1-PIPERIDINYL)ETHYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE", "inchikey": "CVYVBEZFLKAOSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2OS/c17-14-12-6-2-3-7-13(12)18-16(14)11-10-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11H2", "smiles": "O=c1n(CCN2CCCCC2)sc2ccccc12"}, {"compound_id": 2318966, "pref_name": "BUTYLSCOPOLAMINE BROMIDE", "inchikey": "HOZOZZFCZRXYEK-GSWUYBTGSA-M", "inchi": "InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1", "smiles": "CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]"}, {"compound_id": 3445494, "pref_name": "4-(2-HYDROXY-3-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)PROPOXY)BENZALDEHYDE", "inchikey": "CAXUJNWTGXCYGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28F3NO4/c1-31(17-23(33)19-34-24-11-7-20(18-32)8-12-24)16-15-26(21-5-3-2-4-6-21)35-25-13-9-22(10-14-25)27(28,29)30/h2-14,18,23,26,33H,15-17,19H2,1H3", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)CC(O)COc3ccc(C=O)cc3"}, {"compound_id": 3233938, "pref_name": "2-[2-CYCLOPENTYL-4-(1,1-DIMETHYLETHYL)PHENOXY]PROPIONYL CHLORIDE", "inchikey": "OIYHIUVLOGVVMI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H25ClO2/c1-12(17(19)20)21-16-10-9-14(18(2,3)4)11-15(16)13-7-5-6-8-13/h9-13H,5-8H2,1-4H3", "smiles": "O=C(Cl)C(OC1=CC=C(C=C1C2CCCC2)C(C)(C)C)C"}, {"compound_id": 3258657, "pref_name": "2,2'-BINAPHTHALENE", "inchikey": "MSBVBOUOMVTWKE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14/c1-3-7-17-13-19(11-9-15(17)5-1)20-12-10-16-6-2-4-8-18(16)14-20/h1-14H", "smiles": "C=1C=CC=2C=C(C=CC2C1)C=3C=CC=4C=CC=CC4C3"}, {"compound_id": 3217015, "pref_name": "2-METHYL-3-[(2-METHYL-1-OXOALLYL)AMINO]PROPANESULPHONATE", "inchikey": "DZZPJONMESFAOJ-UHFFFAOYSA-M", "inchi": "InChI=1/C8H15NO4S/c1-6(2)8(10)9-4-7(3)5-14(11,12)13/h7H,1,4-5H2,2-3H3,(H,9,10)(H,11,12,13)/p-1", "smiles": "O=C(NCC(C)CS(=O)(=O)[O-])C(=C)C"}, {"compound_id": 3217099, "pref_name": "LAUDANIDINE", "inchikey": "MPYHGNAJOKCMAQ-MRXNPFEDSA-N", "smiles": "CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC)OC"}, {"compound_id": 3444582, "pref_name": "2-(4-(3-(4-METHOXYPHENYL)-3-OXO-2-PHENYLPROP-1-ENYL)PHENOXY)-N-PROPYLACETAMIDE", "inchikey": "LIQWAUKCZJWEHD-XIEYBQDHSA-N", "inchi": "InChI=1S/C27H27NO4/c1-3-17-28-26(29)19-32-24-13-9-20(10-14-24)18-25(21-7-5-4-6-8-21)27(30)22-11-15-23(31-2)16-12-22/h4-16,18H,3,17,19H2,1-2H3,(H,28,29)/b25-18+", "smiles": "CCCNC(=O)COc1ccc(\\C=C(\\C(=O)c2ccc(OC)cc2)/c3ccccc3)cc1"}, {"compound_id": 3261142, "pref_name": "5,7-DICHLORO-4-(2,4,5-TRICHLOROPHENOXY)-2-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE", "inchikey": "RPICHNHPPUQIHI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H4Cl5F3N2O/c15-4-1-6(17)9(3-5(4)16)25-12-8(19)2-7(18)10-11(12)24-13(23-10)14(20,21)22/h1-3H,(H,23,24)", "smiles": "FC(F)(F)C1=NC=2C(Cl)=CC(Cl)=C(OC3=CC(Cl)=C(Cl)C=C3Cl)C2N1"}, {"compound_id": 2323839, "pref_name": "AMLODIPINE BESYLATE", "inchikey": "ZPBWCRDSRKPIDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN2O5.C6H6O3S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9)", "smiles": "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1"}, {"compound_id": 3212513, "pref_name": "ISOPROPYL NONADECAN-1-OATE", "inchikey": "ACGVGZXQYDMQFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21(2)3/h21H,4-20H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3437314, "pref_name": "6,6-DICYCLOPENTYL-3-METHOXY-3-PHENYL-3,6-DIHYDRO-2H-PYRAN", "inchikey": "KGVQCJPZMAXLCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O2/c1-23-21(18-9-3-2-4-10-18)15-16-22(24-17-21,19-11-5-6-12-19)20-13-7-8-14-20/h2-4,9-10,15-16,19-20H,5-8,11-14,17H2,1H3", "smiles": "COC1(COC(C=C1)(C2CCCC2)C3CCCC3)c4ccccc4"}, {"compound_id": 2126797, "pref_name": "GABOXADOL", "inchikey": "ZXRVKCBLGJOCEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)", "smiles": "Oc1noc2c1CCNC2"}, {"compound_id": 3214408, "pref_name": "1,2-DIMETHYL-4-NITROBENZENE", "inchikey": "HFZKOYWDLDYELC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3", "smiles": "Cc1ccc(cc1C)[N+]([O-])=O"}, {"compound_id": 3261539, "pref_name": "4-AMINO-3-[(4-AMINOPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "BSFBAYPKFNQEEM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14N4O7S2/c17-9-1-3-10(4-2-9)19-20-16-13(29(25,26)27)6-8-5-11(28(22,23)24)7-12(21)14(8)15(16)18/h1-7,21H,17-18H2,(H,22,23,24)(H,25,26,27)", "smiles": "O=S(=O)(O)C=1C=C(O)C=2C(C1)=CC(=C(N=NC3=CC=C(N)C=C3)C2N)S(=O)(=O)O"}, {"compound_id": 3438743, "pref_name": "9-(4-(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)BUTYL)-1,3-DIMETHYLPYRIMIDO[1,2-F]PURINE-2,4,8(1H,3H,9H)-TRIONE", "inchikey": "RVJANINATMRKID-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28ClN7O3/c1-27-21-20(22(34)28(2)24(27)35)32-11-8-19(33)31(23(32)26-21)10-4-3-9-29-12-14-30(15-13-29)18-7-5-6-17(25)16-18/h5-8,11,16H,3-4,9-10,12-15H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3N(CCCCN4CCN(CC4)c5cccc(Cl)c5)C(=O)C=Cn3c2C1=O"}, {"compound_id": 3221185, "pref_name": "BIS(2-ETHYLHEXYL) CYCLOHEXANE-1,4-DICARBOXYLATE", "inchikey": "HOQGHOMLEVKTBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H44O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h19-22H,5-18H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)C1CCC(CC1)C(=O)OCC(CC)CCCC"}, {"compound_id": 3440107, "pref_name": "3-(3-METHOXYPHENETHYL)-4-(3-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "GNKPFJRDQLIFNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3/c1-23-15-7-3-5-13(11-15)9-10-17-19-20-18(22)21(17)14-6-4-8-16(12-14)24-2/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)", "smiles": "COc1cccc(CCC2=NNC(=O)N2c3cccc(OC)c3)c1"}, {"compound_id": 3261473, "pref_name": "4-OXAZOLIDINONE, 3-ETHYL-5-[(3-ETHYL-2-THIAZOLIDINYLIDENE)ETHYLIDENE]-2-THIOXO-", "inchikey": "GXONTCVUWDZAFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2S2/c1-3-13-7-8-18-10(13)6-5-9-11(15)14(4-2)12(17)16-9/h5-6H,3-4,7-8H2,1-2H3/b9-5+,10-6-", "smiles": "CCN1CCS/C/1=CC=C/1OC(=S)N(CC)C1=O"}, {"compound_id": 3198124, "pref_name": "(3AS,7R,10R,11S,11AS)-3A,4,7,8,9,10,11,11A-OCTAHYDRO-7-HYDROPEROXY-11-HYDROXY-10-METHYL-3-METHYLENE-6,10-METHANOCYCLODECA[B]FURAN-2(3H)-ONE (CRISPOLIDE)", "inchikey": "JXXWNBNYEWOORY-YCRREMRBNA-N", "inchi": "InChI=1/C15H20O5/c1-8-10-4-3-9-7-15(2,6-5-11(9)20-18)13(16)12(10)19-14(8)17/h3,10-13,16,18H,1,4-7H2,2H3/b9-3+", "smiles": "C[C@]12CC[C@H](/C(=C/C[C@@H]3[C@@H]([C@H]1O)OC(=O)C3=C)/C2)OO"}, {"compound_id": 3206963, "pref_name": "N-[(4-CHLOROPHENYL)METHYL]PYRIDIN-2-AMINE", "inchikey": "QCRNCCIQUTVWLT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11ClN2/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h1-8H,9H2,(H,14,15)", "smiles": "ClC1=CC=C(C=C1)CNC2=NC=CC=C2"}, {"compound_id": 3449301, "pref_name": "4-(2-BUTOXY-4-FLUOROPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "HTKAMVFWSDTXMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F3NO2/c1-2-3-9-24-17-10-12(20)7-8-13(17)16-11-25-19(23-16)18-14(21)5-4-6-15(18)22/h4-8,10,16H,2-3,9,11H2,1H3", "smiles": "CCCCOc1cc(F)ccc1C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3243138, "pref_name": "DISODIUM 4'-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]-3',5-DIMETHYL-4-[[4-[[(4-METHYLPHENYL)SULPHONYL]OXY]PHENYL]AZO][1,1'-BIPHENYL]-3-SULPHONATE", "inchikey": "IXVRKGLTSYAEMD-UHFFFAOYSA-L", "inchi": "InChI=1/C37H32N6O10S3.2Na/c1-22-5-14-32(15-6-22)56(51,52)53-30-12-8-28(9-13-30)38-40-35-24(3)20-27(21-34(35)55(48,49)50)26-7-18-33(23(2)19-26)39-41-36-25(4)42-43(37(36)44)29-10-16-31(17-11-29)54(45,46)47;;/h5-21,36H,1-4H3,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC=2C=CC(=CC2C)C3=CC(=C(N=NC4=CC=C(OS(=O)(=O)C5=CC=C(C=C5)C)C=C4)C(=C3)S(=O)(=O)[O-])C)C6=CC=C(C=C6)S(=O)(=O)[O-]"}, {"compound_id": 3242091, "pref_name": "FENBENDAZOLE", "inchikey": "HDDSHPAODJUKPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)", "smiles": "COC(=O)Nc1[nH]c2cc(ccc2n1)Sc3ccccc3"}, {"compound_id": 3209901, "pref_name": "ETHYL (METHYLSULPHINYL)ACETATE", "inchikey": "NYFJEHXSUUKIOH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O3S/c1-3-8-5(6)4-9(2)7/h3-4H2,1-2H3", "smiles": "O=C(OCC)CS(=O)C"}, {"compound_id": 3455337, "pref_name": "2-CHLORO-N-(2,6-DICHLOROPHENYL)-N-(1-PHENYLVINYL)ACETAMIDE", "inchikey": "DGUFZRNTYIQIMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl3NO/c1-11(12-6-3-2-4-7-12)20(15(21)10-17)16-13(18)8-5-9-14(16)19/h2-9H,1,10H2", "smiles": "ClCC(=O)N(C(=C)c1ccccc1)c2c(Cl)cccc2Cl"}, {"compound_id": 3217383, "pref_name": "4-FLUOROBENZENE-1,3-DIAMINE", "inchikey": "QNDFYLBDUWCFJO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7FN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2", "smiles": "FC1=CC=C(N)C=C1N"}, {"compound_id": 3445987, "pref_name": "N'-(4-HYDROXY-3,5-DIMETHOXYBENZYLIDENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "RVVHNBZZEPIVHE-WSDLNYQXSA-N", "inchi": "InChI=1S/C21H20N2O5/c1-26-18-10-14(11-19(27-2)21(18)25)12-22-23-20(24)13-28-17-9-5-7-15-6-3-4-8-16(15)17/h3-12,25H,13H2,1-2H3,(H,23,24)/b22-12+", "smiles": "COc1cc(\\C=N\\NC(=O)COc2cccc3ccccc23)cc(OC)c1O"}, {"compound_id": 3246181, "pref_name": "4-(P-TOLYLAMINO)PIPERIDINE-4-CARBOXAMIDE MONOHYDROCHLORIDE", "inchikey": "RSMQYTZNGSTVPS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N3O.ClH/c1-10-2-4-11(5-3-10)16-13(12(14)17)6-8-15-9-7-13;/h2-5,15-16H,6-9H2,1H3,(H2,14,17);1H", "smiles": "Cl.O=C(N)C1(NC2=CC=C(C=C2)C)CCNCC1"}, {"compound_id": 3202174, "pref_name": "N-OXYDIETHYLENEBENZOTHIAZOLE-2-SULFENAMIDE", "inchikey": "MHKLKWCYGIBEQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2", "smiles": "C1CN(CCO1)Sc1nc2ccccc2s1"}, {"compound_id": 3432557, "pref_name": "2-(3-(4-CHLOROPHENYL)-4,5-DIHYDROISOXAZOL-5-YL)-5-PHENYL-1,3,4-OXADIAZOLE ", "inchikey": "ZTJDMMHGSOLVOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClN3O2/c18-13-8-6-11(7-9-13)14-10-15(23-21-14)17-20-19-16(22-17)12-4-2-1-3-5-12/h1-9,15H,10H2", "smiles": "Clc1ccc(cc1)C2=NOC(C2)c3oc(nn3)c4ccccc4"}, {"compound_id": 3256706, "pref_name": "2-ETHYL-2-[[(1-OXOPENTYL)OXY]METHYL]PROPANE-1,3-DIYL DIVALERATE", "inchikey": "YHDXJOHRSLAGNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H38O6/c1-5-9-12-18(22)25-15-21(8-4,16-26-19(23)13-10-6-2)17-27-20(24)14-11-7-3/h5-17H2,1-4H3", "smiles": "O=C(OCC(COC(=O)CCCC)(COC(=O)CCCC)CC)CCCC"}, {"compound_id": 3197000, "pref_name": "25-HYDROXYVITAMIN D2", "inchikey": "KJKIIUAXZGLUND-YOSVZNIJSA-N", "inchi": "InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26?,28-/m1/s1", "smiles": "C=C1CC[C@@H](C/C/1=C/C=C/1CCC[C@]2(C)[C@H](CCC12)[C@H](C)/C=C/[C@H](C)C(C)(C)O)O"}, {"compound_id": 3201564, "pref_name": "6-NONENYL ACETATE, (6Z)-", "inchikey": "DFRXMRZQBMFKMI-PLNGDYQASA-N", "inchi": "InChI=1/C11H20O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5H,3,6-10H2,1-2H3", "smiles": "CCC=C/CCCCCOC(=O)C"}, {"compound_id": 3196815, "pref_name": "ETHYL (3AS-(3AALPHA,4BETA,6AALPHA))-HEXAHYDRO-2-OXO-1H-THIENO(3,4-D)IMIDAZOLE-4-VALERATE", "inchikey": "MUWLFTBNWPHSDF-QXEWZRGKSA-N", "inchi": "InChI=1S/C12H20N2O3S/c1-2-17-10(15)6-4-3-5-9-11-8(7-18-9)13-12(16)14-11/h8-9,11H,2-7H2,1H3,(H2,13,14,16)/t8-,9+,11-/m0/s1", "smiles": "CCOC(=O)CCCCC1SCC2NC(=O)NC12"}, {"compound_id": 3211909, "pref_name": "P-METHOXY-A-PHENYLPHENETHYL ALCOHOL", "inchikey": "PKTDIXNDEIHHHO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16O2/c1-17-14-9-7-12(8-10-14)11-15(16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3", "smiles": "OC(C=1C=CC=CC1)CC2=CC=C(OC)C=C2"}, {"compound_id": 3433340, "pref_name": "6-F-2-PH-D-DIBOA", "inchikey": "BAKAHTGGUJTYPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10FNO3/c15-10-6-7-12-11(8-10)16(18)14(17)13(19-12)9-4-2-1-3-5-9/h1-8,13,18H", "smiles": "ON1C(=O)C(Oc2ccc(F)cc12)c3ccccc3"}, {"compound_id": 3433005, "pref_name": "EXO(5S,6S,7S)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-6,8-DINITRO-5,7-DI(THIOPHEN-2-YL)-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "QLQRDOXEVOYNNK-NSROOHRNSA-N", "inchi": "InChI=1S/C30H26Cl2N8O4S2/c31-23-7-5-19(15-34-23)17-36-11-12-38-27(22-4-2-14-46-22)30(40(43)44,25(21-3-1-13-45-21)26(28(36)38)39(41)42)29-33-9-10-37(29)18-20-6-8-24(32)35-16-20/h1-8,13-16,25,27H,9-12,17-18H2/t25-,27+,30-/m0/s1", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c4cccs4)[C@@]([C@H]1c5cccs5)(C6=NCCN6Cc7ccc(Cl)nc7)[N+](=O)[O-]"}, {"compound_id": 2320557, "pref_name": "TENOFOVIR EXALIDEX", "inchikey": "SCTJKHUUZLXJIP-RUZDIDTESA-N", "inchi": "InChI=1S/C28H52N5O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-36-19-17-20-38-39(34,35)24-37-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h22-23,25H,3-21,24H2,1-2H3,(H,34,35)(H2,29,30,31)/t25-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21"}, {"compound_id": 2122861, "pref_name": "ACETOHEXAMIDE", "inchikey": "VGZSUPCWNCWDAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)", "smiles": "CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1"}, {"compound_id": 3223791, "pref_name": "3-ETHYL-3-PHENYLGLUTARIC ACID", "inchikey": "QGUKASLBZHWGCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O4/c1-2-13(8-11(14)15,9-12(16)17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)(H,16,17)", "smiles": "CCC(CC(=O)O)(CC(=O)O)c1ccccc1"}, {"compound_id": 3226644, "pref_name": "LACTIC ACID, COMPOUND WITH (2?,6?,11R*)-1,2,3,4,5,6-HEXAHYDRO-6,11-DIMETHYL-3-(3-METHYLBUT-2-ENYL)-2,6-METHANO-3-BENZOCIN-8-OL (1:1)", "inchikey": "VOKSWYLNZZRQPF-SQJZIBIZSA-N", "inchi": "InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14?,18-,19-/m0/s1", "smiles": "CC(O)C(O)=O.CC1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C;CC1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C;[Cl-].CC1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C.[H+]"}, {"compound_id": 3455270, "pref_name": "3-(3-METHOXYBENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "IBAIXNCBYZNWHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O2/c1-13-9-18(15-6-4-7-16(11-15)20(21,22)23)19(25-24-13)27-12-14-5-3-8-17(10-14)26-2/h3-11H,12H2,1-2H3", "smiles": "COc1cccc(COc2nnc(C)cc2c3cccc(c3)C(F)(F)F)c1"}, {"compound_id": 3453437, "pref_name": "N-PENTYLCINNAMAMIDE", "inchikey": "MEZYXXPMKKCROZ-ZHACJKMWSA-N", "inchi": "InChI=1S/C14H19NO/c1-2-3-7-12-15-14(16)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3,(H,15,16)/b11-10+", "smiles": "CCCCCNC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3215940, "pref_name": "1,3,5-TRIAZIN-2(1H)-IMINE, 1-[(2-CHLORO-5-THIAZOLYL)METHYL]TETRAHYDRO-3-METHYL-N-NITRO-5-(PHENYLMETHYL)-", "inchikey": "OSEYSJXIROSHNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN6O2S/c1-19-10-20(8-12-5-3-2-4-6-12)11-21(15(19)18-22(23)24)9-13-7-17-14(16)25-13/h2-7H,8-11H2,1H3", "smiles": "CN1CN(Cc2ccccc2)CN(Cc2cnc(Cl)s2)C1=N[N+]([O-])=O"}, {"compound_id": 3440842, "pref_name": "5-[3-CHLORO-5-(4-TRIFLUOROMETHOXYPHENYL)THIOPHEN-2-YL]-3-(2,6-DIFLUOROPHENYL)-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "ULMWCIVOMDNKPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11ClF5N3OS/c1-29-19(27-18(28-29)16-13(22)3-2-4-14(16)23)17-12(21)9-15(31-17)10-5-7-11(8-6-10)30-20(24,25)26/h2-9H,1H3", "smiles": "Cn1nc(nc1c2sc(cc2Cl)c3ccc(OC(F)(F)F)cc3)c4c(F)cccc4F"}, {"compound_id": 3460502, "pref_name": "4-(5'-7'-DIMETHOXY-4-OXOCHROMAN-2-YL)PHENYL PHENYLCARBAMATE", "inchikey": "BOFVWCQVLDFIAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21NO6/c1-28-18-12-21(29-2)23-19(26)14-20(31-22(23)13-18)15-8-10-17(11-9-15)30-24(27)25-16-6-4-3-5-7-16/h3-13,20H,14H2,1-2H3,(H,25,27)", "smiles": "COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccc(OC(=O)Nc4ccccc4)cc3"}, {"compound_id": 3451674, "pref_name": "16-[4-{3-(IMIDAZOL-1-YL)PROPOXY}BENZYLIDENE]-17-OXO-5- ANDROSTEN-3BETA-OL", "inchikey": "PVPPGNZQUXFCNG-YWWWKBSYSA-N", "inchi": "InChI=1S/C32H40N2O3/c1-31-12-10-25(35)20-24(31)6-9-27-28(31)11-13-32(2)29(27)19-23(30(32)36)18-22-4-7-26(8-5-22)37-17-3-15-34-16-14-33-21-34/h4-8,14,16,18,21,25,27-29,35H,3,9-13,15,17,19-20H2,1-2H3/b23-18+/t25-,27+,28-,29-,31-,32-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C\\C(=C/c5ccc(OCCCn6ccnc6)cc5)\\C2=O"}, {"compound_id": 3457916, "pref_name": "4-(3-(BENZOFURAN-2-YL)-1-(4-CHLOROPHENYL)-3-OXOPROPYLAMIN)BENZOIC ACID", "inchikey": "XLNAJOPUHCTGRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18ClNO4/c25-18-9-5-15(6-10-18)20(26-19-11-7-16(8-12-19)24(28)29)14-21(27)23-13-17-3-1-2-4-22(17)30-23/h1-13,20,26H,14H2,(H,28,29)", "smiles": "OC(=O)c1ccc(NC(CC(=O)c2oc3ccccc3c2)c4ccc(Cl)cc4)cc1"}, {"compound_id": 3195778, "pref_name": "BENZENESULFONAMIDE, N-BUTYL-3-NITRO-4-(PHENYLAMINO)-", "inchikey": "QXBHALGSANZZJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O4S/c1-2-3-11-17-24(22,23)14-9-10-15(16(12-14)19(20)21)18-13-7-5-4-6-8-13/h4-10,12,17-18H,2-3,11H2,1H3", "smiles": "CCCCNS(=O)(=O)c1cc(c(Nc2ccccc2)cc1)[N+](=O)[O-]"}, {"compound_id": 3249402, "pref_name": "6-((PHENYLSULPHONYL)AMINO)HEXANOIC ACID", "inchikey": "KKKPOIVLPJUNEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO4S/c14-12(15)9-5-2-6-10-13-18(16,17)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2,(H,14,15)", "smiles": "OC(=O)CCCCCNS(=O)(=O)c1ccccc1"}, {"compound_id": 2324706, "pref_name": "M-FLUOROBENZYLGUANIDINE", "inchikey": "HNPHEZIYSZIWHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10FN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)", "smiles": "N=C(N)NCc1cccc(F)c1"}, {"compound_id": 3215327, "pref_name": "ERYTHRO-5-HYDROXY-L-LYSINE", "inchikey": "YSMODUONRAFBET-WHFBIAKZSA-N", "inchi": "InChI=1/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)", "smiles": "NC[C@@H](O)CC[C@H](N)C(=O)O"}, {"compound_id": 3210204, "pref_name": "ISOPROPYLMALONIC ACID", "inchikey": "DQEUFPARIOFOAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)", "smiles": "CC(C)C(C(=O)O)C(=O)O"}, {"compound_id": 3432907, "pref_name": "4-(4-CHLOROBENZOYL)-1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-1,2-DIHYDROPYRAZOL-3-ONE ", "inchikey": "QBQOFOMYVJUCFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13Cl3N2O3/c23-14-3-1-13(2-4-14)20(28)19-21(29)26(17-9-5-15(24)6-10-17)27(22(19)30)18-11-7-16(25)8-12-18/h1-12,29H", "smiles": "OC1=C(C(=O)c2ccc(Cl)cc2)C(=O)N(N1c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3262127, "pref_name": "ABLUKAST", "inchikey": "FGGYJWZYDAROFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)", "smiles": "CCCc1c(O)c(ccc1OCCCCCOc2cc3OC(CCc3cc2C(C)=O)C(O)=O)C(C)=O"}, {"compound_id": 3235216, "pref_name": "3,3,4,4,4-PENTAFLUOROBUTYL METHACRYLATE", "inchikey": "DJMQEXDGIXFVSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9F5O2/c1-5(2)6(14)15-4-3-7(9,10)8(11,12)13/h1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCCC(F)(F)C(F)(F)F"}, {"compound_id": 3199972, "pref_name": "4,4'-(1-METHYLETHYLIDENE)BISCYCLOHEXAN-1-ONE", "inchikey": "HAWVCXABNZBPED-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h11-12H,3-10H2,1-2H3", "smiles": "CC(C)(C1CCC(=O)CC1)C1CCC(=O)CC1"}, {"compound_id": 3241684, "pref_name": "1-ETHYL-1,3-DIPHENYLUREA", "inchikey": "NCPIMZDJJZLMCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O/c1-2-17(14-11-7-4-8-12-14)15(18)16-13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,16,18)", "smiles": "CCN(C(=O)Nc1ccccc1)c1ccccc1"}, {"compound_id": 2318733, "pref_name": "ISOMALT", "inchikey": "SERLAGPUMNYUCK-BLEZHGCXSA-N", "inchi": "InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1", "smiles": "OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3206786, "pref_name": "4-NITROBENZYLTHIOINOSINE", "inchikey": "DYCJFJRCWPVDHY-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14+,17+/m1/s1", "smiles": "OCC1OC(C(O)C1O)n1cnc2c1ncnc2SCc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3446826, "pref_name": "BUTYRIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER", "inchikey": "RHBBOWNPWACKHR-CXKJCIQDSA-N", "inchi": "InChI=1S/C30H26N2O7/c1-3-6-25(33)39-29-17-12-23-22(37-14-38-23)11-16(17)26(27-18(29)13-36-30(27)34)15-9-21-28(24(10-15)35-2)32-20-8-5-4-7-19(20)31-21/h4-5,7-12,18,26-27,29H,3,6,13-14H2,1-2H3/t18-,26+,27-,29+/m0/s1", "smiles": "CCCC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c4nc5ccccc5nc4c3)c6cc7OCOc7cc16"}, {"compound_id": 3450880, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)PHENYL)-1,1,1-TRIFLUOROMETHANESULFONAMIDE", "inchikey": "XUUZCZJZXBNFIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14F3N3O5S/c1-24-10-7-11(25-2)19-13(18-10)12(21)8-5-3-4-6-9(8)20-26(22,23)14(15,16)17/h3-7,12,20-21H,1-2H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2ccccc2NS(=O)(=O)C(F)(F)F"}, {"compound_id": 3205209, "pref_name": "1-CHLORO-4-(((3-IODO-2-PROPYNYL)OXY)METHOXY)BENZENE", "inchikey": "KQLBUIOMHNFZMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClIO2/c11-9-2-4-10(5-3-9)14-8-13-7-1-6-12/h2-5H,7-8H2", "smiles": "Clc1ccc(OCOCC#CI)cc1"}, {"compound_id": 3438769, "pref_name": "DIMETHYL 4-[3-METHOXY-4-(2-OXO-2-PIPERIDIN-1-YLETHOXY)PHENYL]-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "ZGCSIHSTQZTKOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N2O7/c1-15-21(24(29)32-4)23(22(16(2)26-15)25(30)33-5)17-9-10-18(19(13-17)31-3)34-14-20(28)27-11-7-6-8-12-27/h9-10,13,23,26H,6-8,11-12,14H2,1-5H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCCCC3)c(OC)c2)C(=O)OC)C"}, {"compound_id": 3236673, "pref_name": "4-IODO-O-TOLUIDINE", "inchikey": "BGKLFAQCHHCZRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8IN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3", "smiles": "Cc1cc(I)ccc1N"}, {"compound_id": 2322409, "pref_name": "ALLITINIB", "inchikey": "MVZGYPSXNDCANY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30)", "smiles": "C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1"}, {"compound_id": 3251874, "pref_name": "2-ETHYLHEXYL DECANOATE", "inchikey": "XEYIWOWYMLEPSD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O2/c1-4-7-9-10-11-12-13-15-18(19)20-16-17(6-3)14-8-5-2/h17H,4-16H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CCCCCCCCC"}, {"compound_id": 3436262, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(4-CHLOROPHENYL)UREA", "inchikey": "UEITXVLUJPYPPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClN3OS/c15-9-5-7-10(8-6-9)16-13(19)18-14-17-11-3-1-2-4-12(11)20-14/h1-8H,(H2,16,17,18,19)", "smiles": "Clc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1"}, {"compound_id": 3221105, "pref_name": "1-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)ETHAN-1-ONE", "inchikey": "WGJPGMJLARWHRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-9,18H,1-7H3", "smiles": "CC(=O)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C"}, {"compound_id": 3221199, "pref_name": "2,4(1H,3H)-PYRIMIDINEDIONE, DIHYDRO-5,5-DIETHYL-6-THIOXO-", "inchikey": "KUMCLYGZVRXJMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O2S/c1-3-8(4-2)5(11)9-7(12)10-6(8)13/h3-4H2,1-2H3,(H2,9,10,11,12,13)", "smiles": "CCC1(CC)C(=O)NC(=O)NC1=S"}, {"compound_id": 3445729, "pref_name": "(S)-3-(3-ACETYLPHENYL)-1-(2-HYDROXYBENZYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "RSFMYESLHFNACR-WJYDCKGNSA-N", "inchi": "InChI=1S/C27H30N2O8/c1-15(30)16-9-7-10-18(12-16)29-21(32)13-19(28(26(29)33)14-17-8-5-6-11-20(17)31)22-23(34-4)24-25(35-22)37-27(2,3)36-24/h5-12,19,22-25,31H,13-14H2,1-4H3/t19-,22+,23-,24+,25+/m0/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(C(=O)N3Cc4ccccc4O)c5cccc(c5)C(=O)C"}, {"compound_id": 3200612, "pref_name": "2-CARBOMETHOXY-8-(3-FLUOROPROPYL)-3-(4-IODOPHENYL)TROPANE", "inchikey": "HXWLAJVUJSVENX-IFFAKLHKSA-N", "inchi": "InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14?,15-,16-,17+/m1/s1", "smiles": "COC(=O)[C@@H]1[C@H]2CCC(C[C@@H]1c3ccc(I)cc3)N2CCCF"}, {"compound_id": 3261116, "pref_name": "5-FLUORO-1,3-DIHYDRO-1-(3-HYDROXYPROPYL)-2H-BENZIMIDAZOL-2-ONE", "inchikey": "IVGODYPSWUHEOM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11FN2O2/c11-7-2-3-9-8(6-7)12-10(15)13(9)4-1-5-14/h2-3,6,14H,1,4-5H2,(H,12,15)", "smiles": "O=C1NC2=CC(F)=CC=C2N1CCCO"}, {"compound_id": 3257758, "pref_name": "METHYL 2-[(2-PHENYLETHYLIDENE)AMINO]BENZOATE", "inchikey": "UTUBQSIVMXUACR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15NO2/c1-19-16(18)14-9-5-6-10-15(14)17-12-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3", "smiles": "O=C(OC)C=1C=CC=CC1N=CCC=2C=CC=CC2"}, {"compound_id": 3209549, "pref_name": "SODIUM 9,10-DIHYDRO-3,4-DIHYDROXY-9,10-DIOXOANTHRACENE-2-SULPHONATE MONOHYDRATE", "inchikey": "RXCPGWSCILFWCH-UHFFFAOYSA-M", "inchi": "InChI=1/C14H8O7S.Na.H2O/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;;/h1-5,17-18H,(H,19,20,21);;1H2/q;+1;/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(O)=C(O)C(=CC13)S(=O)(=O)[O-].O"}, {"compound_id": 2127026, "pref_name": "INOSINE PRANOBEX", "inchikey": "YLDCUKJMEKGGFI-QCSRICIXSA-N", "inchi": "InChI=1S/C10H12N4O5.3C9H9NO3.3C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;3*1-6(11)10-8-4-2-7(3-5-8)9(12)13;3*1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);3*2-5H,1H3,(H,10,11)(H,12,13);3*5,7H,4H2,1-3H3/t4-,6-,7-,10-;;;;;;/m1....../s1", "smiles": "CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(O)CN(C)C.CC(O)CN(C)C.CC(O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"}, {"compound_id": 3204183, "pref_name": "P-TOLYL BENZOATE", "inchikey": "LLRZUDIHEZXFGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3", "smiles": "Cc1ccc(OC(=O)c2ccccc2)cc1"}, {"compound_id": 3227807, "pref_name": "METHYLPERFLUORO-2,5,8-TRIMETHYL-3,6,9-TRIOXADODECANOIC ACID", "inchikey": "POFXNOHVAKKASZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H3F23O5/c1-38-2(37)3(14,7(19,20)21)39-12(33,34)5(17,9(25,26)27)41-13(35,36)6(18,10(28,29)30)40-11(31,32)4(15,16)8(22,23)24/h1H3", "smiles": "COC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3452701, "pref_name": "5-CHLORO-2-[2-METHYL-4-(5-NITRO-2-OXO-1-PROP-2-YNYL-1,2-DIHYDRO-INDOL-3-YLIDENEAMINO)-PHENYL]-ISOINDOLE-1,3-DIONE", "inchikey": "KCFRVPRLUXQMJP-NFFVHWSESA-N", "inchi": "InChI=1S/C26H15ClN4O5/c1-3-10-29-22-9-6-17(31(35)36)13-20(22)23(26(29)34)28-16-5-8-21(14(2)11-16)30-24(32)18-7-4-15(27)12-19(18)25(30)33/h1,4-9,11-13H,10H2,2H3/b28-23-", "smiles": "Cc1cc(ccc1N2C(=O)c3ccc(Cl)cc3C2=O)\\N=C\\4/C(=O)N(CC#C)c5ccc(cc45)[N+](=O)[O-]"}, {"compound_id": 3223543, "pref_name": "LODELABEN", "inchikey": "SYCYJNHKNPPDAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H41ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)21-18-19-22(25(28)29)23(26)20-21/h18-20,24,27H,2-17H2,1H3,(H,28,29)", "smiles": "CCCCCCCCCCCCCCCCCC(O)c1ccc(C(O)=O)c(Cl)c1"}, {"compound_id": 3208752, "pref_name": "BENZOIC ACID, 2-(DIMETHYLAMINO)-", "inchikey": "DVVXXHVHGGWWPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)", "smiles": "CN(C)c1c(cccc1)C(=O)O"}, {"compound_id": 3460307, "pref_name": "2-[2-[4-(4-FLUOROPHENYL)PIPERAZIN-1-YL]ETHYL]-6-PHENYLPYRIDAZIN-3(2H)-ONE", "inchikey": "FJJGCUVHMGQGNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN4O/c23-19-6-8-20(9-7-19)26-15-12-25(13-16-26)14-17-27-22(28)11-10-21(24-27)18-4-2-1-3-5-18/h1-11H,12-17H2", "smiles": "Fc1ccc(cc1)N2CCN(CCN3N=C(C=CC3=O)c4ccccc4)CC2"}, {"compound_id": 3202374, "pref_name": "RESERPINE HYDROCHLORIDE", "inchikey": "ZYWIWGUMKCZKOO-BQTSRIDJSA-N", "inchi": "InChI=1/C33H40N2O9.ClH/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;1H", "smiles": "Cl.CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6"}, {"compound_id": 3252370, "pref_name": "TRIFLUOROMETHANE", "inchikey": "XPDWGBQVDMORPB-UHFFFAOYSA-N", "inchi": "InChI=1S/CHF3/c2-1(3)4/h1H", "smiles": "FC(F)F"}, {"compound_id": 3430005, "pref_name": "1-(2-ETHOXY-6-FLUOROPHENETHYL)-3-(5-METHYLPYRIDIN-2-YL)THIOUREA ", "inchikey": "QOWQLJPKVFLTTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20FN3OS/c1-3-22-15-6-4-5-14(18)13(15)9-10-19-17(23)21-16-8-7-12(2)11-20-16/h4-8,11H,3,9-10H2,1-2H3,(H2,19,20,21,23)", "smiles": "CCOc1cccc(F)c1CCNC(=S)Nc2ccc(C)cn2"}, {"compound_id": 3202579, "pref_name": "ISO-C13 ALCOHOL, 1 EO", "inchikey": "NCKROKVSFPMCCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32O2/c1-15(2)11-9-7-5-3-4-6-8-10-13-17-14-12-16/h15-16H,3-14H2,1-2H3", "smiles": "OCCOCCCCCCCCCCC(C)C"}, {"compound_id": 2126938, "pref_name": "HYDRONIDONE", "inchikey": "NETTXQJYJRFTFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-9-2-7-12(15)13(8-9)10-3-5-11(14)6-4-10/h2-8,14H,1H3", "smiles": "Cc1ccc(=O)n(-c2ccc(O)cc2)c1"}, {"compound_id": 3235632, "pref_name": "N-(4-HYDROXYPHENYL)STEARAMIDE", "inchikey": "YASWBJXTHOXPGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)25-22-18-20-23(26)21-19-22/h18-21,26H,2-17H2,1H3,(H,25,27)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)cc1"}, {"compound_id": 3241261, "pref_name": "3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-2H-BENZOPYRAN-6-YL DIHYDROGEN PHOSPHATE", "inchikey": "JUIUXBHZFNHITF-UHFFFAOYSA-N", "inchi": "InChI=1/C29H51O5P/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(34-35(30,31)32)23(5)24(6)28(26)33-29/h20-22H,9-19H2,1-8H3,(H2,30,31,32)", "smiles": "O=P(O)(O)OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C"}, {"compound_id": 3202430, "pref_name": "C14 ALCOHOL, 7 EO, 2 PO", "inchikey": "GDPOOMIPHQMZAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O10/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-42-31-33(2)44-32-34(3)43-30-29-41-28-27-40-26-25-39-24-23-38-22-21-37-20-19-36-18-16-35/h33-35H,4-32H2,1-3H3", "smiles": "CCCCCCCCCCCCCCOCC(OCC(C)OCCOCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3251839, "pref_name": "GUANACLINE", "inchikey": "FGBJSGQAOBYFJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N4/c1-8-2-5-13(6-3-8)7-4-12-9(10)11/h2,5,8H,3-4,6-7H2,1H3,(H4,10,11,12)", "smiles": "CC1CCN(CCN=C(N)N)C=C1.O[S](O)(=O)=O"}, {"compound_id": 2123881, "pref_name": "ESOMEPRAZOLE SODIUM", "inchikey": "RYXPMWYHEBGTRV-JIDHJSLPSA-N", "inchi": "InChI=1S/C17H18N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1/t24-;/m0./s1", "smiles": "COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+]"}, {"compound_id": 3238160, "pref_name": "1,2-ETHANEDIAMINE, N-((2-(1-NITROETHYL)PHENYL)METHYL)-, MONOPOTASSIUM SALT", "inchikey": "COLDCYHZWGSLEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O2/c1-9(14(15)16)11-5-3-2-4-10(11)8-13-7-6-12/h2-5,9,13H,6-8,12H2,1H3", "smiles": "[K+].CC(c1ccccc1CNCCN)[N+]([O-])=O"}, {"compound_id": 3437850, "pref_name": "1-(4-BROMOPHENYL)-4-(4-(2-ETHOXYPHENYL)PIPERAZIN-1-YL)PHTHALAZINE", "inchikey": "URVMHKLYRNZWDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25BrN4O/c1-2-32-24-10-6-5-9-23(24)30-15-17-31(18-16-30)26-22-8-4-3-7-21(22)25(28-29-26)19-11-13-20(27)14-12-19/h3-14H,2,15-18H2,1H3", "smiles": "CCOc1ccccc1N2CCN(CC2)c3nnc(c4ccc(Br)cc4)c5ccccc35"}, {"compound_id": 3217888, "pref_name": "2,2-BIS[[(2-HEXYL-1-OXODECYL)OXY]METHYL]-1,3-PROPANEDIYL 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"inchikey": "BBWXLCKRYRQQPL-ZBRFXRBCSA-N", "inchi": "InChI=1S/C18H25O5P/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H2,20,21,22)/t14-,15-,16+,17+,18+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OP(O)(O)=O"}, {"compound_id": 3237304, "pref_name": "4-METHYL-2-PROPYL-1,3-DIOXOLANE", "inchikey": "WRTYJFJOOTWPJP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O2/c1-3-4-7-8-5-6(2)9-7/h6-7H,3-5H2,1-2H3", "smiles": "O1CC(OC1CCC)C"}, {"compound_id": 3232588, "pref_name": "1-AMINO-4-[[4-[[3-[(2-CHLOROETHYL)SULPHONYL]BENZOYL]METHYLAMINO]-2-SULPHOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "QJHFNCUSHWKNEV-UHFFFAOYSA-N", "inchi": "InChI=1/C30H24ClN3O11S3/c1-34(30(37)16-5-4-6-18(13-16)46(38,39)12-11-31)17-9-10-21(23(14-17)47(40,41)42)33-22-15-24(48(43,44)45)27(32)26-25(22)28(35)19-7-2-3-8-20(19)29(26)36/h2-10,13-15,33H,11-12,32H2,1H3,(H,40,41,42)(H,43,44,45)", "smiles": 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"InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)", "smiles": "COC1=CC(=CC(OC)=C1OC)C(=O)NC1CCCNC1;COc1cc(cc(OC)c1OC)C(=O)NC2CCCNC2"}, {"compound_id": 3459520, "pref_name": "4-[(PYRIDINE-3-YLMETHYLIMINO)-METHYL]-PHENYL DODECANOATE", "inchikey": "IQERYVBKMISTOL-ZXVVBBHZSA-N", "inchi": "InChI=1S/C25H34N2O2/c1-2-3-4-5-6-7-8-9-10-13-25(28)29-24-16-14-22(15-17-24)19-27-21-23-12-11-18-26-20-23/h11-12,14-20H,2-10,13,21H2,1H3/b27-19+", "smiles": "CCCCCCCCCCCC(=O)Oc1ccc(\\C=N\\Cc2cccnc2)cc1"}, {"compound_id": 3459573, "pref_name": "7-CHLORO-5-(4-FLUOROPHENYL)-3-PHENYL-THIAZOLO[4,5-D]PYRIMIDIN-2-ONE", "inchikey": "AKUBPUPOCONFNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9ClFN3OS/c18-14-13-16(21-15(20-14)10-6-8-11(19)9-7-10)22(17(23)24-13)12-4-2-1-3-5-12/h1-9H", "smiles": "Fc1ccc(cc1)c2nc(Cl)c3SC(=O)N(c4ccccc4)c3n2"}, {"compound_id": 3241970, "pref_name": "1,1'-BIPHENYL, 4-IODO-", "inchikey": "NXYICUMSYKIABQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9I/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H", "smiles": "Ic1ccc(cc1)c1ccccc1"}, {"compound_id": 3197675, "pref_name": "13-DESMETHYL_FK_506", "inchikey": "WDXIEWFELKAMEX-XMKWMFEPSA-N", "inchi": "InChI=1S/C42H65NO12/c1-8-11-29-17-23(2)16-24(3)18-34(47)37(48)36-20-26(5)42(52,55-36)39(49)40(50)43-15-10-9-12-30(43)41(51)54-38(27(6)32(45)22-33(29)46)25(4)19-28-13-14-31(44)35(21-28)53-7/h8,17,19,24,26-32,34-38,44-45,47-48,52H,1,9-16,18,20-22H2,2-7H3/b23-17+,25-19+", "smiles": "C=CCC1/C=C(C)/CC(C)CC(C(C2CC(C)C(C(=O)C(=O)N3CCCCC3C(=O)OC(/C(=C/C3CCC(C(C3)OC)O)/C)C(C)C(CC1=O)O)(O)O2)O)O"}, {"compound_id": 3446733, "pref_name": "2-(3-CHLOROPHENOXY)ETHYL-6-METHYLPYRIDYL ETHER", "inchikey": "QBPXGAHUFAPLTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNO2/c1-11-5-6-14(10-16-11)18-8-7-17-13-4-2-3-12(15)9-13/h2-6,9-10H,7-8H2,1H3", "smiles": "Cc1ccc(OCCOc2cccc(Cl)c2)cn1"}, {"compound_id": 3428335, "pref_name": "N-{3-[3-BUTYL-4-(3-FLUORO-2'-(N-I-PROPYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-4-TRIFLUOROMETHYL-PHENYL}-PROPIONAMIDE ", "inchikey": "FLXDMWLJSWWEJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H35F4N5O6S/c1-5-7-12-29-39-42(27-18-23(38-30(43)6-2)15-16-25(27)33(35,36)37)32(45)41(29)19-22-14-13-21(17-26(22)34)24-10-8-9-11-28(24)49(46,47)40-31(44)48-20(3)4/h8-11,13-18,20H,5-7,12,19H2,1-4H3,(H,38,43)(H,40,44)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)C)c4cc(NC(=O)CC)ccc4C(F)(F)F"}, {"compound_id": 3253259, "pref_name": "1,1'-(BUTANE-1,4-DIYL)BIS(2-AMINO-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE)", "inchikey": "HDAJWRXMTWQMJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N6O2/c11-9-13-7(17)5-15(9)3-1-2-4-16-6-8(18)14-10(16)12/h1-6H2,(H2,11,13,17)(H2,12,14,18)", "smiles": "NC1=NC(=O)CN1CCCCN1CC(=O)N=C1N"}, {"compound_id": 3193640, "pref_name": "2,4,4',6-TETRACHLOROBIPHENYL", "inchikey": "RZFZBHKDGHISSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H", "smiles": "Clc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3216678, "pref_name": "6-METHYL-2-(4-METHYLCYCLOHEX-3-ENYL)HEPT-2,5-DIENE", "inchikey": "YHBUQBJHSRGZNF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3", "smiles": "C/C(C)=CCC=C(C)C1CC=C(C)CC1"}, {"compound_id": 3259301, "pref_name": "BASIC RED 46", "inchikey": "MQTXAODTLDHXHR-QZQOTICOSA-N", "inchi": "InChI=1S/C18H22N6.BrH/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;/h4-12,14,18H,13H2,1-3H3;1H", "smiles": "[Br-].CN1C=N[NH+](C)C1N=Nc2ccc(cc2)N(C)Cc3ccccc3"}, {"compound_id": 3426908, "pref_name": "4'-DEMETHYLEPIPODOPHYLLOTOXIN", "inchikey": "YVCVYCSAAZQOJI-JHQYFNNDSA-N", "inchi": "InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1", "smiles": "COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O)c4cc5OCOc5cc24"}, {"compound_id": 3205918, "pref_name": "STROPHANTHIDIN-FUC", "inchikey": "HULMNSIAKWANQO-QNXQPPSZSA-N", "inchi": "InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22+,23+,24-,25-,26+,27-,28-,29-/m0/s1", "smiles": "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O"}, {"compound_id": 3205312, "pref_name": "HYDRAZINECARBOTHIOAMIDE, N-2-PROPENYL- (9CI)", "inchikey": "CZLPCLANGIXFIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N3S/c1-2-3-6-4(8)7-5/h2H,1,3,5H2,(H2,6,7,8)", "smiles": "NNC(=S)NCC=C"}, {"compound_id": 3437744, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])QUINOLINE-3-[N-(-4-METHOXY PHENYL METHYLIDINE)]CARBOHYDRAZIDE", "inchikey": "MJIJPUASLTYJAU-KIBLKLHPSA-N", "inchi": "InChI=1S/C22H17ClN4O3/c1-12-9-18(23)26-17-8-7-15-20(19(12)17)24-11-16(21(15)28)22(29)27-25-10-13-3-5-14(30-2)6-4-13/h3-11H,1-2H3,(H,24,28)(H,27,29)/b25-10+", "smiles": "COc1ccc(\\C=N\\NC(=O)C2=CNc3c(ccc4nc(Cl)cc(C)c34)C2=O)cc1"}, {"compound_id": 3439608, "pref_name": "1,1'-(1,4-PHENYLENE)BIS(3-(3-CHLOROPHENYL)PROP-2-EN-1-ONE)", "inchikey": "ZPDVGIKWRQBHAA-FNCQTZNRSA-N", "inchi": "InChI=1S/C24H16Cl2O2/c25-21-5-1-3-17(15-21)7-13-23(27)19-9-11-20(12-10-19)24(28)14-8-18-4-2-6-22(26)16-18/h1-16H/b13-7+,14-8+", "smiles": "Clc1cccc(\\C=C\\C(=O)c2ccc(cc2)C(=O)\\C=C\\c3cccc(Cl)c3)c1"}, {"compound_id": 3205739, "pref_name": "CARBAMIC ACID, [[[(CYCLOHEXYLAMINO)CARBONYL]IMINO](DIMETHYLAMINO)METHYL]METHYL-, ETHYL ESTER", "inchikey": "UJHNZPYZZZECRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26N4O3/c1-5-21-14(20)18(4)13(17(2)3)16-12(19)15-11-9-7-6-8-10-11/h11H,5-10H2,1-4H3,(H,15,19)/b16-13-", "smiles": "CCOC(=O)N(C)C(=NC(=O)NC1CCCCC1)N(C)C"}, {"compound_id": 3222608, "pref_name": "2-AMINO-N-[(PYRIDIN-2-YL)METHYL]BENZAMIDE", "inchikey": "RSFYALXYWGNJJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O/c14-12-7-2-1-6-11(12)13(17)16-9-10-5-3-4-8-15-10/h1-8H,9,14H2,(H,16,17)", "smiles": "C1=CC=C(C(=C1)C(=O)NCC2=CC=CC=N2)N"}, {"compound_id": 3454548, "pref_name": "6-(2-CHLORO-6-FLUORO-4-(TRIFLUOROMETHYL)PHENOXY)-1-ETHYL-1H-BENZO[D][1,2,3]TRIAZOLE", "inchikey": "WHNJJVLINOATLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClF4N3O/c1-2-23-13-7-9(3-4-12(13)21-22-23)24-14-10(16)5-8(6-11(14)17)15(18,19)20/h3-7H,2H2,1H3", "smiles": "CCn1nnc2ccc(Oc3c(F)cc(cc3Cl)C(F)(F)F)cc12"}, {"compound_id": 3194646, "pref_name": "2-(N-ETHYL-P-METHOXYANILINO)ETHANOL", "inchikey": "PRZLVBMLJYDCEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-3-12(8-9-13)10-4-6-11(14-2)7-5-10/h4-7,13H,3,8-9H2,1-2H3", "smiles": "CCN(CCO)c1ccc(OC)cc1"}, {"compound_id": 2324245, "pref_name": "VIPIVOTIDE TETRAXETAN", "inchikey": "JBHPLHATEXGMQR-LFWIOBPJSA-N", "inchi": "InChI=1S/C49H71N9O16/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74)/t32-,35-,37-,38-,39-/m0/s1", "smiles": "O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O"}, {"compound_id": 3252256, "pref_name": "N-(2-CARBOXYETHYL)-N-[(4-METHYLPHENYL)SULPHONYL]-\u00df-ALANINE", "inchikey": "LBANXBGLPMAEBA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17NO6S/c1-10-2-4-11(5-3-10)21(19,20)14(8-6-12(15)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)", "smiles": "O=C(O)CCN(CCC(=O)O)S(=O)(=O)C1=CC=C(C=C1)C"}, {"compound_id": 3239345, "pref_name": "5-OCTADECYLPYRIMIDINE-2,4,6-TRIAMINE", "inchikey": "KVTOOFXLYHKXCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H43N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)26-22(25)27-21(19)24/h2-18H2,1H3,(H6,23,24,25,26,27)", "smiles": "CCCCCCCCCCCCCCCCCCc1c(N)nc(N)nc1N"}, {"compound_id": 3239055, "pref_name": "LINOLENIC ACID", "inchikey": "DTOSIQBPPRVQHS-IUQGRGSQSA-N", "inchi": "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+", "smiles": "CC/C=C/C/C=C/C/C=C/CCCCCCCC(O)=O"}, {"compound_id": 3454389, "pref_name": "N-ETHYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "ZPKNJAYOODUPQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl6N4/c1-2-14-5-16-3(6(8,9)10)15-4(17-5)7(11,12)13/h2H2,1H3,(H,14,15,16,17)", "smiles": "CCNc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 2122870, "pref_name": "ACLIDINIUM BROMIDE", "inchikey": "XLAKJQPTOJHYDR-QTQXQZBYSA-M", "inchi": "InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2;1H/q+1;/p-1/t20?,22-,27?;/m0./s1", "smiles": "O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]"}, {"compound_id": 3207808, "pref_name": "1,7-DICHLORODIBENZO-P-DIOXIN", "inchikey": "IJUWLAFPPVRYGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O2/c13-7-4-5-9-11(6-7)15-10-3-1-2-8(14)12(10)16-9/h1-6H", "smiles": "ClC1=CC=C2OC3=C(Cl)C=CC=C3OC2=C1"}, {"compound_id": 3239422, "pref_name": "2-(3,4-DIMETHOXYPHENYL)-3-METHYLBUTYRONITRILE", "inchikey": "NFXAXMOAVPLEBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3", "smiles": "COc1ccc(cc1OC)C(C#N)C(C)C"}, {"compound_id": 3257315, "pref_name": "NAPHTHALENE, 1,2,3,4-TETRAHYDRO-5-(1-PHENYLETHYL)-", "inchikey": "TXOHWLOHKUPUKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20/c1-14(15-8-3-2-4-9-15)17-13-7-11-16-10-5-6-12-18(16)17/h2-4,7-9,11,13-14H,5-6,10,12H2,1H3", "smiles": "CC(c1ccccc1)c1cccc2CCCCc12"}, {"compound_id": 3251076, "pref_name": "ACETAMIDE, 2-[(4-METHOXYPHENYL)METHOXY]-N,N-DIPROPYL-", "inchikey": "OVSNUWZWBXXBSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO3/c1-4-10-17(11-5-2)16(18)13-20-12-14-6-8-15(19-3)9-7-14/h6-9H,4-5,10-13H2,1-3H3", "smiles": "CCCN(CCC)C(=O)COCc1ccc(OC)cc1"}, {"compound_id": 3230390, "pref_name": "1-NONANESULFONYL CHLORIDE, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-PENTADECAFLUORO-", "inchikey": "CBCLHIUXUOXITK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4ClF15O2S/c10-28(26,27)2-1-3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)25/h1-2H2", "smiles": "C([S](Cl)(=O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3196752, "pref_name": "2-METHYL-5-NITROBENZENESULFONIC ACID", "inchikey": "ZDTXQHVBLWYPHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)", "smiles": "Cc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O"}, {"compound_id": 3436899, "pref_name": "3-(1-METHYL-1H-PYRAZOL-4-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "VIKWTGFOEQPBJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N7/c1-19-7-10(4-18-19)12-5-15-13-6-14-11(8-20(12)13)9-2-16-17-3-9/h2-8H,1H3,(H,16,17)", "smiles": "Cn1cc(cn1)c2cnc3cnc(cn23)c4cn[nH]c4"}, {"compound_id": 3232826, "pref_name": "4-DIMETHYLAMINOCINNAMALDEHYDE", "inchikey": "RUKJCCIJLIMGEP-ONEGZZNKSA-N", "inchi": "InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3/b4-3+", "smiles": "CN(C)C1=CC=C(C=C1)/C=C/C=O"}, {"compound_id": 3198180, "pref_name": "5-CHLORO-P-XYLENE-2-SULPHONYL CHLORIDE", "inchikey": "JBYZPUBAISWVDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2O2S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3", "smiles": "Cc1cc(c(C)cc1Cl)S(=O)(=O)Cl"}, {"compound_id": 3229871, "pref_name": "BIS(2-HYDROXYETHYL) ADIPATE", "inchikey": "RCZKTFHQZNLYAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O6/c11-5-7-15-9(13)3-1-2-4-10(14)16-8-6-12/h11-12H,1-8H2", "smiles": "OCCOC(=O)CCCCC(=O)OCCO"}, {"compound_id": 3435082, "pref_name": "2-[(CIS)-5-(6-CHLORO-PYRIDIN-3-YLMETHYL)-6-NITRO-1,2,3,3A,4,5,7,9B-OCTAHYDRO-5,8,9A-TRIAZA-CYCLOPENTA[A]NAPHTHALEN-8-YL]-ETHANOL", "inchikey": "NMXUYBXZGJTRGC-HUUCEWRRSA-N", "inchi": "InChI=1S/C18H24ClN5O3/c19-17-5-4-13(8-20-17)9-22-10-14-2-1-3-15(14)23-12-21(6-7-25)11-16(18(22)23)24(26)27/h4-5,8,14-15,25H,1-3,6-7,9-12H2/t14-,15-/m1/s1", "smiles": "OCCN1CN2[C@@H]3CCC[C@@H]3CN(Cc4ccc(Cl)nc4)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3230932, "pref_name": "2-METHYL-3,5-DINITROPHENOL", "inchikey": "KSHJAFFDLKPUMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h2-3,10H,1H3", "smiles": "CC1=C(C=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3204090, "pref_name": "HEXYL PROPANOATE", "inchikey": "GOKKOFHHJFGZHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3", "smiles": "CCCCCCOC(=O)CC"}, {"compound_id": 3221979, "pref_name": "SODIUM NONOXYNOL SULFATE", "inchikey": "OHESZEZYDPDAIH-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H28O5S.Na/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-14-15-22-23(18,19)20;/h10-13H,2-9,14-15H2,1H3,(H,18,19,20);/q;+1/p-1", "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCOS(=O)(=O)[O-].[Na+]"}, {"compound_id": 3446132, "pref_name": "N-[5-(4-SULFAMOYL-PHENYL SULFANYL)-[1,3,4]THIADIAZOL-2YL]-BENZAMIDE", "inchikey": "ZZAYEGHHWXIEQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4O3S3/c16-25(21,22)12-8-6-11(7-9-12)23-15-19-18-14(24-15)17-13(20)10-4-2-1-3-5-10/h1-9H,(H2,16,21,22)(H,17,18,20)", "smiles": "NS(=O)(=O)c1ccc(Sc2nnc(NC(=O)c3ccccc3)s2)cc1"}, {"compound_id": 3211883, "pref_name": "OXIRANETETRACARBONITRILE", "inchikey": "YWXLYZIZWVOMML-UHFFFAOYSA-N", "inchi": "InChI=1/C6N4O/c7-1-5(2-8)6(3-9,4-10)11-5", "smiles": "N#CC1(C#N)OC1(C#N)C#N"}, {"compound_id": 3257559, "pref_name": "1H-IMIDAZOLE, 1-ETHENYL-2-METHYL-", "inchikey": "BDHGFCVQWMDIQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c1-3-8-5-4-7-6(8)2/h3-5H,1H2,2H3", "smiles": "Cc1nccn1C=C"}, {"compound_id": 3238860, "pref_name": "CYCLOHEXANE, EICOSYL-", "inchikey": "PSPNTGGVAYLSJO-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCCCCCC1CCCCC1"}, {"compound_id": 3261532, "pref_name": "1-METHYL-3-PHENOXYBENZENE", "inchikey": "UDONPJKEOAWFGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10H,1H3", "smiles": "Cc1cccc(Oc2ccccc2)c1"}, {"compound_id": 3435217, "pref_name": "N3-BUTYL-N5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-3,5-DICARBOXAMIDE", "inchikey": "IAOWVCMMSVECBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24Cl2N6O3/c1-4-5-8-28-22(33)17-12-18(31(30-17)20-16(25)7-6-9-27-20)23(34)29-19-13(2)10-14(24)11-15(19)21(32)26-3/h6-7,9-12H,4-5,8H2,1-3H3,(H,26,32)(H,28,33)(H,29,34)", "smiles": "CCCCNC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC)n(n1)c3ncccc3Cl"}, {"compound_id": 3439838, "pref_name": "5-BROMO-3-(3-PHENETHYL-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YLIMINO)INDOLIN-2-ONE", "inchikey": "XZWLBXPIWRZMJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrN5OS/c19-12-7-8-14-13(10-12)16(17(25)20-14)23-24-15(21-22-18(24)26)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,22,26)(H,20,23,25)", "smiles": "Brc1ccc2NC(=O)\\C(=N/N3C(=S)NN=C3CCc4ccccc4)\\c2c1"}, {"compound_id": 3260193, "pref_name": "2-[(PERFLUOROOCTANE-1-SULFONYL)AMINO]ETHYL PROP-2-ENOATE", "inchikey": "XCBBWRDLYSFQAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F17NO4S/c1-2-5(32)35-4-3-31-36(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2,31H,1,3-4H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCOC(=O)C=C"}, {"compound_id": 3237551, "pref_name": "CLOPROTHIAZOLE [INN:DCF]", "inchikey": "HMKQACOWZYBTIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10ClNS/c1-6-7(3-2-4-8)10-5-9-6/h5H,2-4H2,1H3", "smiles": "Cc1c(CCCCl)scn1"}, {"compound_id": 3231343, "pref_name": "BENZENAMINE, 2,5-DIETHOXY-", "inchikey": "XPKFTIYOZUJAGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4,11H2,1-2H3", "smiles": "CCOc1ccc(OCC)c(N)c1"}, {"compound_id": 3220095, "pref_name": "5-CHLORO-1H-INDOLE-2,3-DIONE", "inchikey": "XHDJYQWGFIBCEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)", "smiles": "Clc1cc2c(NC(=O)C2=O)cc1"}, {"compound_id": 3251845, "pref_name": "(2,2-DIMETHYL-1,3-DIOXOLAN-4-YL)METHYL ANTHRANILATE", "inchikey": "CPBQBOCHNODNFX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17NO4/c1-13(2)17-8-9(18-13)7-16-12(15)10-5-3-4-6-11(10)14/h3-6,9H,7-8,14H2,1-2H3", "smiles": "O=C(OCC1OC(OC1)(C)C)C=2C=CC=CC2N"}, {"compound_id": 3249998, "pref_name": "2,5-DIHYDROFURAN", "inchikey": "ARGCQEVBJHPOGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2", "smiles": "C1OCC=C1"}, {"compound_id": 3194483, "pref_name": "(1,4-BENZODIOXAN-6-YLMETHYL)GUANIDINIUM SULPHATE (2:1)", "inchikey": "LSNRHCLNQZVRQD-UHFFFAOYSA-N", "inchi": "InChI=1/2C10H13N3O2.H2O4S/c2*11-10(12)13-6-7-1-2-8-9(5-7)15-4-3-14-8;1-5(2,3)4/h2*1-2,5H,3-4,6H2,(H4,11,12,13);(H2,1,2,3,4)", "smiles": "O=S(=O)([O-])[O-].N=C(N)[NH2+]CC1=CC=C2OCCOC2=C1.N=C(N)[NH2+]CC1=CC=C2OCCOC2=C1"}, {"compound_id": 3239841, "pref_name": "PHTHALIMIDE, N-PROPYL-", "inchikey": "RLARUBPTQYKZKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,2,7H2,1H3", "smiles": "CCCN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3218408, "pref_name": "23-HYDROXY-3,6,9,12,15,18,21-HEPTAOXATRICOSYL TETRADECANOATE", "inchikey": "XCMRYBRBBUJZCH-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCC"}, {"compound_id": 3445891, "pref_name": "4,4'-(1E,10E)-2,2'-(1-NITROSYL-1H-PYRAZOLE-3,5-DIYL)-BIS-(ETHANE-2,1-DIYL)-BIS-(2-METHOXY-PHENOL)", "inchikey": "ONOQWCXERGMDTI-FCXRPNKRSA-N", "inchi": "InChI=1S/C21H19N3O5/c1-28-20-11-14(5-9-18(20)25)3-7-16-13-17(24(22-16)23-27)8-4-15-6-10-19(26)21(12-15)29-2/h3-13,25-26H,1-2H3/b7-3+,8-4+", "smiles": "COc1cc(\\C=C\\c2cc(\\C=C\\c3ccc(O)c(OC)c3)n(N=O)n2)ccc1O"}, {"compound_id": 3449728, "pref_name": "2-(4-(2,3,6-TRIMETHYLPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "ZBQWVEUKXDFNIY-UDWIEESQSA-N", "inchi": "InChI=1S/C19H23NO3/c1-5-22-20-12-13-21-17-8-10-18(11-9-17)23-19-15(3)7-6-14(2)16(19)4/h6-12H,5,13H2,1-4H3/b20-12+", "smiles": "CCO\\N=C\\COc1ccc(Oc2c(C)ccc(C)c2C)cc1"}, {"compound_id": 3207212, "pref_name": "4-VINYLBENZENESULFONYL CHLORIDE", "inchikey": "VHEKFTULOYIMSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-6H,1H2", "smiles": "ClS(=O)(=O)c1ccc(C=C)cc1"}, {"compound_id": 3261458, "pref_name": "4-OXAZOLIDINONE, 3-ETHYL-5-[1-METHYL-2-(3-METHYL-2-THIAZOLIDINYLIDENE)ETHYLIDENE]-2-THIOXO-", "inchikey": "IODOYZSDPRKRER-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2S2/c1-4-14-11(15)10(16-12(14)17)8(2)7-9-13(3)5-6-18-9/h7H,4-6H2,1-3H3/b9-7-,10-8+", "smiles": "CCN1C(=S)O/C(=C(C)/C=C/2SCCN2C)/C1=O"}, {"compound_id": 3255859, "pref_name": "BIS(HENEICOSAFLUORODECYL)PHOSPHINIC ACID", "inchikey": "DEENCVDXCNHHAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H9F34O2P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57(55,56)4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)", "smiles": "[H]C([H])(C([H])([H])P(O)(=O)C([H])([H])C([H])([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3229184, "pref_name": "2-OXIRANECARBOXYLIC ACID, 3-BICYCLO[2.2.1]HEPT-5-EN-2-YL-3-METHYL-, METHYL ESTER", "inchikey": "PDYPVRXNANFCNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-12(10(15-12)11(13)14-2)9-6-7-3-4-8(9)5-7/h3-4,7-10H,5-6H2,1-2H3", "smiles": "COC(=O)C1OC1(C)C2CC3CC2C=C3"}, {"compound_id": 3218182, "pref_name": "DISODIUM 6-[(4-CYCLOHEXYLPHENYL)AZO]-4-[(2,5-DICHLOROBENZOYL)AMINO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONATE", "inchikey": "NVRHDEJQOLEKBI-UHFFFAOYSA-L", "inchi": "InChI=1/C29H25Cl2N3O8S2.2Na/c30-18-8-11-22(31)20(14-18)29(36)32-23-12-13-24(43(37,38)39)21-15-25(44(40,41)42)27(28(35)26(21)23)34-33-19-9-6-17(7-10-19)16-4-2-1-3-5-16;;/h6-16,35H,1-5H2,(H,32,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C=2C=C(C(N=NC3=CC=C(C=C3)C4CCCCC4)=C(O)C12)S(=O)(=O)[O-])S(=O)(=O)[O-])C5=CC(Cl)=CC=C5Cl"}, {"compound_id": 3201428, "pref_name": "1-CHLORO-1,2,2-TRIFLUOROETHANE", "inchikey": "FWAQVJAOVDYHAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2ClF3/c3-1(4)2(5)6/h1-2H", "smiles": "FC(F)C(F)Cl"}, {"compound_id": 3432041, "pref_name": "PROPACHLOR", "inchikey": "MFOUDYKPLGXPGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "CC(C)N(C(=O)CCl)c1ccccc1"}, {"compound_id": 3234038, "pref_name": "ETHYLTRIMETHYLPLUMBANE", "inchikey": "KHQJREYATBQBHY-UHFFFAOYSA-N", "inchi": "InChI=1/C2H5.3CH3.Pb/c1-2;;;;/h1H2,2H3;3*1H3;/rC5H14Pb/c1-5-6(2,3)4/h5H2,1-4H3", "smiles": "CC[Pb](C)(C)C"}, {"compound_id": 3454423, "pref_name": "2-CYANO-3,3-DIMETHYL-N-(1-(4-(TRIFLUOROMETHOXY)PHENYL)ETHYL)BUTANAMIDE", "inchikey": "RVJYLHYXMALAOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F3N2O2/c1-10(21-14(22)13(9-20)15(2,3)4)11-5-7-12(8-6-11)23-16(17,18)19/h5-8,10,13H,1-4H3,(H,21,22)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(OC(F)(F)F)cc1"}, {"compound_id": 3428890, "pref_name": "7-PRENYLOXYCOUMARIN", "inchikey": "SMHJTSOVVRGDEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-7,9H,8H2,1-2H3", "smiles": "CC(=CCOc1ccc2C=CC(=O)Oc2c1)C"}, {"compound_id": 3454341, "pref_name": "2-CHLORO-N-(2,3-DIHYDROBENZOFURAN-7-YL)NICOTINAMIDE", "inchikey": "IIVULFWMWXTCGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2O2/c15-13-10(4-2-7-16-13)14(18)17-11-5-1-3-9-6-8-19-12(9)11/h1-5,7H,6,8H2,(H,17,18)", "smiles": "Clc1ncccc1C(=O)Nc2cccc3CCOc23"}, {"compound_id": 3247893, "pref_name": "2,2-DIMETHYLPROPANE-1,3-DIOL", "inchikey": "SLCVBVWXLSEKPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3", "smiles": "CC(C)(CO)CO"}, {"compound_id": 3195955, "pref_name": "CLORGILINE", "inchikey": "BTFHLQRNAMSNLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3", "smiles": "C#CCN(C)CCCOc1ccc(Cl)cc1Cl"}, {"compound_id": 2320205, "pref_name": "NETILMICIN", "inchikey": "CIDUJQMULVCIBT-MQDUPKMGSA-N", "inchi": "InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1", "smiles": "CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O"}, {"compound_id": 3204628, "pref_name": "1-ETHYL-2-(ETHYLTHIO)-6-METHOXYQUINOLINIUM IODIDE", "inchikey": "NVYHFXSCBIFCJF-UHFFFAOYSA-M", "inchi": "InChI=1/C14H18NOS.HI/c1-4-15-13-8-7-12(16-3)10-11(13)6-9-14(15)17-5-2;/h6-10H,4-5H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].O(C1=CC=C2C(C=CC(SCC)=[N+]2CC)=C1)C"}, {"compound_id": 3261540, "pref_name": "VASOACTIVE INTESTINAL PEPTIDE", "inchikey": "VBUWHHLIZKOSMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C147H237N43O43S/c1-18-75(12)115(142(229)180-96(56-72(6)7)131(218)183-104(145(232)233)63-110(155)200)188-139(226)106(68-192)185-134(221)101(62-109(154)199)177-130(217)95(55-71(4)5)174-132(219)97(58-81-37-41-84(195)42-38-81)175-125(212)88(33-23-26-49-149)167-123(210)89(34-24-27-50-150)171-140(227)113(73(8)9)186-118(205)76(13)164-121(208)93(47-53-234-17)170-127(214)92(45-46-107(152)197)169-122(209)87(32-22-25-48-148)166-124(211)90(35-28-51-161-146(156)157)168-129(216)94(54-70(2)3)173-126(213)91(36-29-52-162-147(158)159)172-143(230)116(78(15)193)189-136(223)98(59-82-39-43-85(196)44-40-82)176-133(220)100(61-108(153)198)178-135(222)103(65-112(203)204)182-144(231)117(79(16)194)190-137(224)99(57-80-30-20-19-21-31-80)181-141(228)114(74(10)11)187-119(206)77(14)165-128(215)102(64-111(201)202)179-138(225)105(67-191)184-120(207)86(151)60-83-66-160-69-163-83/h19-21,30-31,37-44,66,69-79,86-106,113-117,191-196H,18,22-29,32-36,45-65,67-68,148-151H2,1-17H3,(H2,152,197)(H2,153,198)(H2,154,199)(H2,155,200)(H,160,163)(H,164,208)(H,165,215)(H,166,211)(H,167,210)(H,168,216)(H,169,209)(H,170,214)(H,171,227)(H,172,230)(H,173,213)(H,174,219)(H,175,212)(H,176,220)(H,177,217)(H,178,222)(H,179,225)(H,180,229)(H,181,228)(H,182,231)(H,183,218)(H,184,207)(H,185,221)(H,186,205)(H,187,206)(H,188,226)(H,189,223)(H,190,224)(H,201,202)(H,203,204)(H,232,233)(H4,156,157,161)(H4,158,159,162)", "smiles": "CCC(C)C(NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(N)=O)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(Cc3ccccc3)NC(=O)C(NC(=O)C(C)NC(=O)C(CC(O)=O)NC(=O)C(CO)NC(=O)C(N)Cc4c[nH]cn4)C(C)C)C(C)O)C(C)O)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(O)=O"}, {"compound_id": 3244110, "pref_name": "BUTANE, 1-[2-(2-METHOXYETHOXY)ETHOXY]-", "inchikey": "HYLLZXPMJRMUHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O3/c1-3-4-5-11-8-9-12-7-6-10-2/h3-9H2,1-2H3", "smiles": "CCCCOCCOCCOC"}, {"compound_id": 3252043, "pref_name": "PREDNISOLAMATE", "inchikey": "ILZSJEITWDWIRX-FOMYWIRZSA-N", "inchi": "InChI=1/C27H39NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h9,11,13,19-21,24,30,33H,5-8,10,12,14-16H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)COC(=O)CN(CC)CC)C4(C)CC(O)C32)C"}, {"compound_id": 3434006, "pref_name": "(5-(3-CHLOROPHENYL)FURAN-2-YL)METHYL 2,6-DIFLUOROBENZOYLCARBAMATE", "inchikey": "BPAISFMQTPPWJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12ClF2NO4/c20-12-4-1-3-11(9-12)16-8-7-13(27-16)10-26-19(25)23-18(24)17-14(21)5-2-6-15(17)22/h1-9H,10H2,(H,23,24,25)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)OCc2oc(cc2)c3cccc(Cl)c3"}, {"compound_id": 3219064, "pref_name": "3-NITROBENZYLAMMONIUM HYDROCHLORIDE", "inchikey": "DLZXLCHQWOZGSE-UHFFFAOYSA-O", "inchi": "InChI=1/C7H8N2O2.ClH/c8-5-6-2-1-3-7(4-6)9(10)11;/h1-4H,5,8H2;1H/p+1", "smiles": "Cl.O=[N+]([O-])C1=CC=CC(=C1)C[NH3+]"}, {"compound_id": 3218685, "pref_name": "BETAMETHASONE 17-PROPIONATE", "inchikey": "ITYMTTQVNYAJAA-XGQKBEPLSA-N", "inchi": "InChI=1S/C25H33FO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1", "smiles": "CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO"}, {"compound_id": 3221635, "pref_name": "ACETALDEHYDE, DIPHENYL-", "inchikey": "HLLGFGBLKOIZOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,14H", "smiles": "O=CC(c1ccccc1)c1ccccc1"}, {"compound_id": 3442845, "pref_name": "(E)-N'-(4-CHLOROBENZYLIDENE)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "ZYMBZJQMTLANEO-WSDLNYQXSA-N", "inchi": "InChI=1S/C20H15ClN6OS/c21-16-10-8-14(9-11-16)12-22-23-19(28)13-29-20-24-25-26-27(20)18-7-3-5-15-4-1-2-6-17(15)18/h1-12H,13H2,(H,23,28)/b22-12+", "smiles": "Clc1ccc(\\C=N\\NC(=O)CSc2nnnn2c3cccc4ccccc34)cc1"}, {"compound_id": 3215537, "pref_name": "ECGONINE", "inchikey": "PHMBVCPLDPDESM-FKSUSPILSA-N", "inchi": "InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1", "smiles": "CN1C2CCC1[C@H]([C@@H](O)C2)C(O)=O"}, {"compound_id": 2128124, "pref_name": "SAMATASVIR", "inchikey": "ATOLIHZIXHZSBA-BTSKBWHGSA-N", "inchi": "InChI=1S/C47H48N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t36-,37-,38-,39+/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(-c3csc4c(-c5ccc(-c6c[nH]c([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)n6)cc5)csc34)ccc2[nH]1)C(C)C"}, {"compound_id": 3442160, "pref_name": "(+)-2'-HYDROXYETHYL-2-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]PROPANATE", "inchikey": "KUITWYBOILZVFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN5O5/c1-4-22(10-14-5-6-16(19)20-9-14)17-15(24(27)28)11-23(12-21(17)3)13(2)18(26)29-8-7-25/h5-6,9,13,25H,4,7-8,10-12H2,1-3H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)C(C)C(=O)OCCO)[N+](=O)[O-]"}, {"compound_id": 3445716, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID[1-(4-HYDROXY-PHENYL)-ETHYLIDENE]-HYDRAZIDE", "inchikey": "BKKVEIPKCDIIKN-KGENOOAVSA-N", "inchi": "InChI=1S/C20H18N2O3/c1-14(15-9-11-17(23)12-10-15)21-22-20(24)13-25-19-8-4-6-16-5-2-3-7-18(16)19/h2-12,23H,13H2,1H3,(H,22,24)/b21-14+", "smiles": "C\\C(=N/NC(=O)COc1cccc2ccccc12)\\c3ccc(O)cc3"}, {"compound_id": 3233030, "pref_name": "IODOMETHYL PIVALATE", "inchikey": "PELJISAVHGXLAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11IO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3", "smiles": "CC(C)(C)C(=O)OCI"}, {"compound_id": 3261441, "pref_name": "1-PHENYLCYCLOPROPANECARBONITRILE", "inchikey": "ZHFURHRJUWYDKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N/c11-8-10(6-7-10)9-4-2-1-3-5-9/h1-5H,6-7H2", "smiles": "N#CC1(CC1)c1ccccc1"}, {"compound_id": 3205550, "pref_name": "8-HYDROXY-3,13,21-TRIAZAPENTACYCLO[11.8.0.02,10.04,9.015,20]HENICOSA-1(21),2(10),4(9),5,7,15,17,19-OCTAEN-14-ONE", "inchikey": "HOKAQDWBHPUJBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O2/c22-14-7-3-6-13-15(14)11-8-9-21-17(16(11)19-13)20-12-5-2-1-4-10(12)18(21)23/h1-7,19,22H,8-9H2", "smiles": "c1ccc2c(c1)c(=O)n1CCc3c4c(cccc4O)[nH]c3c1n2"}, {"compound_id": 3231623, "pref_name": "2-METHYL-3-NITROBENZOIC ACID", "inchikey": "YPQAFWHSMWWPLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)", "smiles": "Cc1c(cccc1C(=O)O)[N+](=O)[O-]"}, {"compound_id": 3253032, "pref_name": "ISOPROPENYL ACETATE", "inchikey": "HETCEOQFVDFGSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3", "smiles": "CC(=C)OC(C)=O"}, {"compound_id": 3215736, "pref_name": "2,2-DICHLOROCYCLOPROPYLBENZENE", "inchikey": "WLWFQGXZIDYWQF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8Cl2/c10-9(11)6-8(9)7-4-2-1-3-5-7/h1-5,8H,6H2", "smiles": "ClC1(Cl)CC1C=2C=CC=CC2"}, {"compound_id": 3201249, "pref_name": "ALDOXYCARB", "inchikey": "YRRKLBAKDXSTNC-WEVVVXLNSA-N", "inchi": "InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+", "smiles": "CC(C)(/C=N/OC(=O)NC)S(=O)(=O)C"}, {"compound_id": 3202515, "pref_name": "CHALCONE", "inchikey": "DQFBYFPFKXHELB-VAWYXSNFSA-N", "inchi": "InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+", "smiles": "O=C(c1ccccc1)/C=C/c1ccccc1"}, {"compound_id": 3222053, "pref_name": "2-(METHYLTHIO)ANILINE", "inchikey": "WBRPQQSADOCKCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3", "smiles": "CSc1ccccc1N"}, {"compound_id": 3434285, "pref_name": "(E/Z)-13-(2-METHYL-2-PHENOXYPROPANOYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "XUVKJQRQFHNNBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37NO5/c1-25(2,30-22-17-11-9-12-18-22)24(28)31-26-21-15-10-7-5-3-4-6-8-13-19-23(27)29-20-14-16-21/h9,11-12,17-18H,3-8,10,13-16,19-20H2,1-2H3", "smiles": "CC(C)(Oc1ccccc1)C(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3241805, "pref_name": "4,5-DIMETHOXY-2-METHYLBENZALDEHYDE", "inchikey": "RMIZEUOAFVZZJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7-4-9(12-2)10(13-3)5-8(7)6-11/h4-6H,1-3H3", "smiles": "COc1c(OC)cc(C=O)c(C)c1"}, {"compound_id": 3459650, "pref_name": "9-BROMO-12(H)-QUINO[3,4-B][1,4]BENZOTHIAZINE", "inchikey": "NRZZSQTVNDKIAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrN2S/c16-9-5-6-12-13(7-9)19-14-8-17-11-4-2-1-3-10(11)15(14)18-12/h1-8,18H", "smiles": "Brc1ccc2Nc3c(Sc2c1)cnc4ccccc34"}, {"compound_id": 3451811, "pref_name": "3-(4-METHYLPHENYL)-4-(MORPHOLIN-4-YLMETHYL)SYDNONE", "inchikey": "DGXKPSWOBXAXDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O3/c1-11-2-4-12(5-3-11)17-13(14(18)20-15-17)10-16-6-8-19-9-7-16/h2-5H,6-10H2,1H3", "smiles": "Cc1ccc(cc1)[n+]2noc([O-])c2CN3CCOCC3"}, {"compound_id": 3432560, "pref_name": "PROMETRYN", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)", "smiles": "CSc1nc(NC(C)C)nc(NC(C)C)n1"}, {"compound_id": 3260977, "pref_name": "DIHYDROGEN PHOSPHATE", "inchikey": "NBIIXXVUZAFLBC-UHFFFAOYSA-M", "inchi": "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1", "smiles": "OP(O)([O-])=O"}, {"compound_id": 3254460, "pref_name": "5-AMINO-1-PHENYL-1H-PYRAZOLE-4-CARBONITRILE", "inchikey": "MAKQREKUUHPPIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2", "smiles": "Nc1c(cnn1c1ccccc1)C#N"}, {"compound_id": 3253122, "pref_name": "3BETA,17-DIHYDROXY-16ALPHA-METHYLPREGN-5-EN-20-ONE", "inchikey": "MDCCMZGGNCMFPQ-HQURQYGRSA-N", "inchi": "InChI=1S/C22H34O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h5,13,16-19,24-25H,6-12H2,1-4H3/t13-,16+,17-,18+,19+,20?,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)C"}, {"compound_id": 3439811, "pref_name": "24-ETHYL-CHOLESTA-5(6),22(23),25(26)-TRIENE-3-O-BETA-D-GLUCOPYRANOSIDE", "inchikey": "FDZUARYEPYKOOJ-PASOWNPZSA-N", "inchi": "InChI=1S/C35H56O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,21-22,24-33,36-39H,2,7,11-19H2,1,3-6H3/b9-8+/t21-,22?,24+,25?,26-,27?,28?,29-,30-,31+,32-,33-,34+,35-/m1/s1", "smiles": "CCC(\\C=C\\[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=C)C"}, {"compound_id": 3200446, "pref_name": "O-(BENZYLOXY)ANISOLE", "inchikey": "MNELLQACUSWKSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2/c1-15-13-9-5-6-10-14(13)16-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3", "smiles": "COc1ccccc1OCc1ccccc1"}, {"compound_id": 3451261, "pref_name": "2-(3,4,5-TRIHYDROXYPHENYL)ETHYL BETA-D-GLUCOPYRANOSIDE ", "inchikey": "DFYCVRNHYXPTFD-RGCYKPLRSA-N", "inchi": "InChI=1S/C14H20O9/c15-5-9-11(19)12(20)13(21)14(23-9)22-2-1-6-3-7(16)10(18)8(17)4-6/h3-4,9,11-21H,1-2,5H2/t9-,11-,12+,13-,14-/m1/s1", "smiles": "OC[C@H]1O[C@@H](OCCc2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3230386, "pref_name": "2,2',3,3',4,5,5',6,6'-NONABROMOBIPHENYL", "inchikey": "WOYQCNXYPKFHRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HBr9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H", "smiles": "BrC1=CC(Br)=C(Br)C(=C1Br)C1=C(Br)C(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3255341, "pref_name": "3-BROMO-5-CHLOROPHENOL", "inchikey": "GMGWXLPFRHYWAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrClO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H", "smiles": "Oc1cc(Cl)cc(Br)c1"}, {"compound_id": 3260711, "pref_name": "[R-(E)]-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE", "inchikey": "UZFLPKAIBPNNCA-ABZNLYFFSA-N", "inchi": "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m1/s1", "smiles": "CC(=O)C=C[C@@H]1C(=CCCC1(C)C)C"}, {"compound_id": 3199830, "pref_name": "2-NITROPHENYL 2-ACETAMIDO-2-DEOXY-\u00df-D-GLUCOPYRANOSIDE", "inchikey": "PXMQUEGJJUADKD-DHGKCCLASA-N", "inchi": "InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-5-3-2-4-8(9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)", "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccccc2[N+](=O)[O-]"}, {"compound_id": 3435102, "pref_name": "(S)-1-((10-BROMO-3,6,7-TRIMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE-2-CARBONITRILE", "inchikey": "ROTCZRAQTQMAJF-AWEZNQCLSA-N", "inchi": "InChI=1S/C23H23BrN2O3/c1-27-15-6-7-16-17(9-15)18-10-21(28-2)22(29-3)11-19(18)20(23(16)24)13-26-8-4-5-14(26)12-25/h6-7,9-11,14H,4-5,8,13H2,1-3H3/t14-/m0/s1", "smiles": "COc1ccc2c(Br)c(CN3CCC[C@H]3C#N)c4cc(OC)c(OC)cc4c2c1"}, {"compound_id": 3208539, "pref_name": "1-UNDECANESULFONYL CHLORIDE, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-NONADECAFLUORO-", "inchikey": "UKNLPYXLGGKLMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H4ClF19O2S/c12-34(32,33)2-1-3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)31/h1-2H2", "smiles": "C([S](Cl)(=O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3431790, "pref_name": "1-OCTEN-3-OL", "inchikey": "VSMOENVRRABVKN-QMMMGPOBSA-N", "inchi": "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1", "smiles": "CCCCC[C@@H](O)C=C"}, {"compound_id": 3231321, "pref_name": "CYCLOPENTA[CD]PYRENE", "inchikey": "BZCXQYVNASLLQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10/c1-2-11-4-6-13-7-5-12-8-9-15-10-14(3-1)16(11)18(13)17(12)15/h1-10H", "smiles": "c1cc2cc3cccc4ccc5ccc1c2c5c34"}, {"compound_id": 3429733, "pref_name": "ASTRAGALIN", "inchikey": "JPUKWEQWGBDDQB-QSOFNFLRSA-N", "inchi": "InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1", "smiles": "OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3227731, "pref_name": "1-NAPHTHALENEACETAMIDE", "inchikey": "XFNJVKMNNVCYEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)", "smiles": "NC(=O)Cc1cccc2ccccc12"}, {"compound_id": 3208476, "pref_name": "TOPRAMEZONE", "inchikey": "IYMLUHWAJFXAQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3", "smiles": "Cn1ncc(C(=O)c2c(C)c(C3=NOCC3)c(cc2)S(=O)(=O)C)c1O"}, {"compound_id": 3449349, "pref_name": "2-(4-CHLOROPHENYL)-7-METHYL-4H-PYRAZOLO[1,5-C][1,3,5]THIADIAZIN-4-ONE", "inchikey": "SFPPPOIGLRVDMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClN3OS/c1-7-6-10-14-11(18-12(17)16(10)15-7)8-2-4-9(13)5-3-8/h2-6H,1H3", "smiles": "Cc1cc2N=C(SC(=O)n2n1)c3ccc(Cl)cc3"}, {"compound_id": 3257096, "pref_name": "3-ETHYL-2-(ISOPROPYL)-6-(ISOPROPYLIDENE)-3-METHYLCYCLOHEXAN-1-ONE", "inchikey": "DOVSXNJPORFZIA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h11,13H,7-9H2,1-6H3", "smiles": "O=C1C(=C(C)C)CCC(C)(CC)C1C(C)C"}, {"compound_id": 3236825, "pref_name": "(S)-5-[(\u00df-D-GLUCOPYRANOSYLOXY)METHYL]FURAN-2(5H)-ONE", "inchikey": "TYWXNGXVSZRXNA-NVZSGMJQSA-N", "inchi": "InChI=1/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2", "smiles": "O=C1OC(C=C1)COC2OC(CO)C(O)C(O)C2O"}, {"compound_id": 3438575, "pref_name": "N'-(4-BROMOBENZYLIDENE)-4-FLUOROBENZOHYDRAZIDE", "inchikey": "RDWHVIYABJDEJJ-RQZCQDPDSA-N", "inchi": "InChI=1S/C14H10BrFN2O/c15-12-5-1-10(2-6-12)9-17-18-14(19)11-3-7-13(16)8-4-11/h1-9H,(H,18,19)/b17-9+", "smiles": "Fc1ccc(cc1)C(=O)N\\N=C\\c2ccc(Br)cc2"}, {"compound_id": 3216421, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(2,4,6-TRIETHYLPHENYL)AMINO]-", "inchikey": "ODDMIDRERDTWDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H42N2O2/c1-7-23-19-25(9-3)35(26(10-4)20-23)39-31-17-18-32(40-36-27(11-5)21-24(8-2)22-28(36)12-6)34-33(31)37(41)29-15-13-14-16-30(29)38(34)42/h13-22,39-40H,7-12H2,1-6H3", "smiles": "CCc1cc(CC)c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3c(CC)cc(CC)cc3CC)cc2)c(CC)c1"}, {"compound_id": 3432749, "pref_name": "4-(2'-HYDROXY-4'-METHOXYPHENYL)-6-(4''-FLUOROPHENYL)-2-AMINOPYRIMIDINE ", "inchikey": "MSOKYWVKHRKCOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14FN3O2/c1-23-12-6-7-13(16(22)8-12)15-9-14(20-17(19)21-15)10-2-4-11(18)5-3-10/h2-9,22H,1H3,(H2,19,20,21)", "smiles": "COc1ccc(c(O)c1)c2cc(nc(N)n2)c3ccc(F)cc3"}, {"compound_id": 3242278, "pref_name": "4-(DIMETHYLAMINO)BUTYRONITRILE", "inchikey": "HCLFLZTVKYHLCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2/c1-8(2)6-4-3-5-7/h3-4,6H2,1-2H3", "smiles": "CN(C)CCCC#N"}, {"compound_id": 3447038, "pref_name": "SORGOLEONE-364", "inchikey": "FRAFMLCDGYVHNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(24-2)20(16)23/h15,22H,3-14H2,1-2H3", "smiles": "CCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O"}, {"compound_id": 3455195, "pref_name": "N-((4-CHLOROPHENYL)(METHYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "VAQGVRRABYVHFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClF2N2O2/c1-20(10-7-5-9(16)6-8-10)15(22)19-14(21)13-11(17)3-2-4-12(13)18/h2-8H,1H3,(H,19,21,22)", "smiles": "CN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(Cl)cc2"}, {"compound_id": 3444549, "pref_name": "3-BENZYL-2-[N'-(4-CHLORO-BENZYLIDENE)-HYDRAZINO]-3H-QUINAZOLIN-4-ONE", "inchikey": "XLSOHVLGDSHHGH-ZVHZXABRSA-N", "inchi": "InChI=1S/C22H17ClN4O/c23-18-12-10-16(11-13-18)14-24-26-22-25-20-9-5-4-8-19(20)21(28)27(22)15-17-6-2-1-3-7-17/h1-14H,15H2,(H,25,26)/b24-14+", "smiles": "Clc1ccc(\\C=N\\NC2=Nc3ccccc3C(=O)N2Cc4ccccc4)cc1"}, {"compound_id": 3441129, "pref_name": "BENFURESATE", "inchikey": "QGQSRQPXXMTJCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3", "smiles": "CCS(=O)(=O)Oc1ccc2OCC(C)(C)c2c1"}, {"compound_id": 3427904, "pref_name": "1-(2,6-DICHLORO-PHENYL)-5-(2-FLUORO-PHENYL)-2-OXO-1,2,3,4-TETRAHYDRO-QUINAZOLINE-7-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "CKHXIJJHJJBNBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15Cl2FN2O3/c1-30-21(28)12-9-14(13-5-2-3-8-18(13)25)15-11-26-22(29)27(19(15)10-12)20-16(23)6-4-7-17(20)24/h2-10H,11H2,1H3,(H,26,29)", "smiles": "COC(=O)c1cc2N(C(=O)NCc2c(c1)c3ccccc3F)c4c(Cl)cccc4Cl"}, {"compound_id": 3219178, "pref_name": "((((4-METHYLPHENYL)SULPHONYL)OXY)IMINO)MALONONITRILE", "inchikey": "XNCHCTURBIVYBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N3O3S/c1-8-2-4-10(5-3-8)17(14,15)16-13-9(6-11)7-12/h2-5H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)ON=C(C#N)C#N"}, {"compound_id": 3202439, "pref_name": "1,2,3,5-TETRACHLORO-4,6-BIS(CHLOROMETHYL)BENZENE", "inchikey": "YDNRGDROSRCQRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl6/c9-1-3-5(11)4(2-10)7(13)8(14)6(3)12/h1-2H2", "smiles": "ClCc1c(Cl)c(CCl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3261570, "pref_name": "RETELLIPTINE", "inchikey": "PAVKBQLPQCDVNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N4O/c1-6-29(7-2)14-8-12-26-25-23-17(4)22-20-15-18(30-5)9-10-21(20)28-24(22)16(3)19(23)11-13-27-25/h9-11,13,15,28H,6-8,12,14H2,1-5H3,(H,26,27)", "smiles": "OC(=O)/C=CC(=O)O.OC(=O)/C=CC(=O)O.CCN(CC)CCCNc1nccc2c(C)c3c(c4c([nH]3)ccc(OC)c4)c(C)c12"}, {"compound_id": 3219959, "pref_name": "1,3-PROPANEDIAMINE, N-(3-AMINOPROPYL)-N-METHYL-N'-(2-NITROPHENYL)-", "inchikey": "WRRAOGAZOQEGQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N4O2/c1-16(10-4-8-14)11-5-9-15-12-6-2-3-7-13(12)17(18)19/h2-3,6-7,15H,4-5,8-11,14H2,1H3", "smiles": "CN(CCCN)CCCNc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3198096, "pref_name": "3-METHYL-4-ANISALDEHYDE", "inchikey": "MYLBIQHZWFWSMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7-5-8(6-10)3-4-9(7)11-2/h3-6H,1-2H3", "smiles": "COc1ccc(C=O)cc1C"}, {"compound_id": 3221819, "pref_name": "5-CHLORO-2-METHYL-3-(4-SULPHONATOBUTYL)BENZOTHIAZOLIUM", "inchikey": "PMWSHQYEXQSZEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14ClNO3S2/c1-9-14(6-2-3-7-19(15,16)17)11-8-10(13)4-5-12(11)18-9/h4-5,8H,2-3,6-7H2,1H3", "smiles": "O=S(=O)([O-])CCCC[N+]=1C=2C=C(Cl)C=CC2SC1C"}, {"compound_id": 3245158, "pref_name": "SIALOSYLPARAGLOBOSIDE", "inchikey": "OWMXULOUTAAVIX-HNZIOFRCSA-N", "inchi": "InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-60(93)59(92)63(51(40-81)102-69)103-70-61(94)66(57(90)49(38-79)100-70)105-68-54(75-43(4)83)64(56(89)48(37-78)99-68)104-71-62(95)67(58(91)50(39-80)101-71)107-73(72(96)97)35-46(85)53(74-42(3)82)65(106-73)55(88)47(86)36-77/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31-/t44?,45?,46-,47?,48-,49-,50-,51-,53+,54-,55?,56+,57+,58+,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69-,70+,71+,73+/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@@H](O)[C@H](NC(C)=O)[C@H](O5)C(O)C(O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)C(O)C=C/CCCCCCCCCCCCC"}, {"compound_id": 3241918, "pref_name": "T-BUTYLCHLORIDE", "inchikey": "NBRKLOOSMBRFMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3", "smiles": "CC(C)(C)Cl"}, {"compound_id": 3460025, "pref_name": "(2Z,4Z)-8-METHYL-N-PHENYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "JVCMDLSZNLDZKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4S/c1-12-7-8-16-13(9-12)10-14-11-19-22-18(23-17(14)21-16)20-15-5-3-2-4-6-15/h2-11H,1H3,(H,20,22)", "smiles": "Cc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4ccccc4"}, {"compound_id": 3445322, "pref_name": "2-(1-ISOBUTYLAMINO-2-METHYLPROP-2-YL)ISOINDOLE-1,3-DIONE", "inchikey": "MMPMBQHUVVAGOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O2/c1-11(2)9-17-10-16(3,4)18-14(19)12-7-5-6-8-13(12)15(18)20/h5-8,11,17H,9-10H2,1-4H3", "smiles": "CC(C)CNCC(C)(C)N1C(=O)c2ccccc2C1=O"}, {"compound_id": 3444464, "pref_name": "(13AS)-2,2,2-TRIFLUOROETHYL 9-OXO-7-VINYL-11,12,13,13A-TETRAHYDRO-9H-BENZO[E]IMIDAZO[5,1-C]PYRROLO[1,2-A][1,4]DIAZEPINE-1-CARBOXYLATE", "inchikey": "DLEWDNHPWLPKDJ-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H16F3N3O3/c1-2-11-5-6-13-12(8-11)17(26)24-7-3-4-14(24)16-15(23-10-25(13)16)18(27)28-9-19(20,21)22/h2,5-6,8,10,14H,1,3-4,7,9H2/t14-/m0/s1", "smiles": "FC(F)(F)COC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(C=C)ccc24"}, {"compound_id": 3438284, "pref_name": "7-CHLOROPYRIMIDO[4,5-B]QUINOLIN-2,4(1H,3H)-DIONE", "inchikey": "ZOPYAVUANPOWFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6ClN3O2/c12-6-1-2-8-5(3-6)4-7-9(13-8)14-11(17)15-10(7)16/h1-4H,(H2,13,14,15,16,17)", "smiles": "Clc1ccc2nc3NC(=O)NC(=O)c3cc2c1"}, {"compound_id": 3196789, "pref_name": "ESTRONE 4-O-GLUCURONIDE", "inchikey": "XSEHSKUBWMKIFT-ATASCAFHSA-N", "inchi": "InChI=1S/C24H30O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,17-19,21,23,25,27-29H,2-3,5,7-9H2,1H3,(H,30,31)/t11-,12-,14+,17+,18+,19-,21+,23-,24+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(c(c4CC[C@H]3[C@@H]1CCC2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3460651, "pref_name": "3-PHENYL-1H-ISOCHROMENE-1-THIONE", "inchikey": "UVKOESWGUWOEDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10OS/c17-15-13-9-5-4-8-12(13)10-14(16-15)11-6-2-1-3-7-11/h1-10H", "smiles": "S=C1OC(=Cc2ccccc12)c3ccccc3"}, {"compound_id": 3238398, "pref_name": "BIS(M-CHLOROBENZO)HYDRAZIDE", "inchikey": "SHOGETHEQFLESV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2N2O2/c15-11-5-1-3-9(7-11)13(19)17-18-14(20)10-4-2-6-12(16)8-10/h1-8H,(H,17,19)(H,18,20)", "smiles": "Clc1cc(ccc1)C(=O)NNC(=O)c1cc(Cl)ccc1"}, {"compound_id": 3226099, "pref_name": "PIROMIDIC ACID", "inchikey": "RCIMBBZXSXFZBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)", "smiles": "CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCCC1"}, {"compound_id": 3453265, "pref_name": "2-((6-CHLOROPYRIDIN-3-YL)METHOXY)-N-(CYANOMETHYL)-N-PHENYLBENZAMIDE", "inchikey": "XBJCGCOLMATNLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClN3O2/c22-20-11-10-16(14-24-20)15-27-19-9-5-4-8-18(19)21(26)25(13-12-23)17-6-2-1-3-7-17/h1-11,14H,13,15H2", "smiles": "Clc1ccc(COc2ccccc2C(=O)N(CC#N)c3ccccc3)cn1"}, {"compound_id": 2319223, "pref_name": "OLEOYL", "inchikey": "XGRLSUFHELJJAB-RRABGKBLSA-M", "inchi": "InChI=1S/C21H41O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26;/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26);/q;+1/p-1/b10-9+;", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COP(=O)([O-])O.[Na+]"}, {"compound_id": 3123093, "pref_name": "GSK-3494245", "inchikey": "SAJUCKZZYFFICP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23FN6O2/c22-17-4-3-15(24-21(29)27-6-1-2-7-27)13-16(17)18-5-8-28-19(14-23-20(28)25-18)26-9-11-30-12-10-26/h3-5,8,13-14H,1-2,6-7,9-12H2,(H,24,29)", "smiles": "O=C(Nc1ccc(F)c(-c2ccn3c(N4CCOCC4)cnc3n2)c1)N1CCCC1"}, {"compound_id": 3222730, "pref_name": "BUTANAMIDE, 2-[2-(4-METHOXY-2-NITROPHENYL)DIAZENYL]-N-(2-METHYLPHENYL)-3-OXO-", "inchikey": "FNFZZQUKYRHMTI-QZQOTICOSA-N", "inchi": "InChI=1S/C18H18N4O5/c1-11-6-4-5-7-14(11)19-18(24)17(12(2)23)21-20-15-9-8-13(27-3)10-16(15)22(25)26/h4-10,17H,1-3H3,(H,19,24)", "smiles": "COc1ccc(N=NC(C(C)=O)C(=O)Nc2ccccc2C)c(c1)[N+]([O-])=O"}, {"compound_id": 3197395, "pref_name": "TRISTEARYL PHOSPHATE", "inchikey": "FDGZUBKNYGBWHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H111O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-59(55,57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCO[P](=O)(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3428030, "pref_name": "N-(2-FLUORO-PHENYL)-3-(3,4,6,7,12,12A-HEXAHYDRO-1H-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOL-2-YL)-PROPIONAMIDE", "inchikey": "XXJOSNQFMYZPDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25FN4O/c24-19-6-2-4-8-21(19)26-23(29)9-10-27-11-12-28-15-22-18(13-16(28)14-27)17-5-1-3-7-20(17)25-22/h1-8,16,25H,9-15H2,(H,26,29)", "smiles": "Fc1ccccc1NC(=O)CCN2CCN3Cc4[nH]c5ccccc5c4CC3C2"}, {"compound_id": 3193408, "pref_name": "1-(1-CYCLOHEXEN-1-YL)-3-METHYLBUTAN-1-ONE", "inchikey": "PSCQQXOOHCMUTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h6,9H,3-5,7-8H2,1-2H3", "smiles": "CC(C)CC(=O)C1=CCCCC1"}, {"compound_id": 3254445, "pref_name": "LHRH, AC-2-NAL(1)-4-CL-PHE(2)-TRP(3)-SER(RHA)(6)-AZGLYNH2(10)-", "inchikey": "UBJQGMTUZITZCE-QDKKYJHVSA-N", "inchi": "InChI=1S/C74H95ClN16O18/c1-37(2)28-56(86-65(101)51(77)36-108-70-62(98)61(97)59(95)38(3)109-70)66(102)84-53(14-9-26-81-72(78)79)69(105)91-27-25-49(60(96)54(83-39(4)93)32-42-15-20-43-10-5-6-11-44(43)29-42)74(91,71(106)89-90-73(80)107)63(99)55(31-41-18-23-47(94)24-19-41)85-68(104)58(35-92)88-67(103)57(33-45-34-82-52-13-8-7-12-48(45)52)87-64(100)50(76)30-40-16-21-46(75)22-17-40/h5-8,10-13,15-24,29,34,37-38,49-51,53-59,61-62,70,82,92,94-95,97-98H,9,14,25-28,30-33,35-36,76-77H2,1-4H3,(H,83,93)(H,84,102)(H,85,104)(H,86,101)(H,87,100)(H,88,103)(H,89,106)(H4,78,79,81)(H3,80,90,107)/t38-,49?,50+,51+,53-,54+,55-,56-,57+,58-,59-,61+,62+,70+,74+/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](N)CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC(C(=O)[C@@H](Cc3ccc4ccccc4c3)NC(C)=O)[C@]2(C(=O)NNC(N)=O)C(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc6c[nH]c7ccccc67)NC(=O)[C@H](N)Cc8ccc(Cl)cc8"}, {"compound_id": 3236140, "pref_name": "17-\u00df-HYDROXYANDROST-4-EN-3-ONE NICOTINATE", "inchikey": "KHRRLLSDLVLEIT-BKWLFHPQSA-N", "inchi": "InChI=1/C25H31NO3/c1-24-11-9-18(27)14-17(24)5-6-19-20-7-8-22(25(20,2)12-10-21(19)24)29-23(28)16-4-3-13-26-15-16/h3-4,13-15,19-22H,5-12H2,1-2H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C=5C=NC=CC5"}, {"compound_id": 3262134, "pref_name": "1,3-DIHYDRO-1-OXOISOBENZOFURAN-5-CARBOXAMIDE", "inchikey": "VOWKISVRIBSFMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO3/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H2,10,11)", "smiles": "NC(=O)c1cc2c(cc1)C(=O)OC2"}, {"compound_id": 2125735, "pref_name": "ALFLUTINIB", "inchikey": "GHKOONMJXNWOIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)", "smiles": "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C"}, {"compound_id": 3256775, "pref_name": "(\u00b1)-3,4-DIHYDROXYPHENYLGLYCOLIC ACID", "inchikey": "RGHMISIYKIHAJW-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/t7-/m0/s1", "smiles": "O[C@H](C([O-])=O)c1ccc(O)c(O)c1"}, {"compound_id": 3450037, "pref_name": "TOPRAMEZONE", "inchikey": "IYMLUHWAJFXAQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3", "smiles": "Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)c3cnn(C)c3O"}, {"compound_id": 3198320, "pref_name": "A-METHYLTHIOPHENE-2-METHANOL", "inchikey": "WUNFIVTVJXZDDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8OS/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3", "smiles": "OC(C=1SC=CC1)C"}, {"compound_id": 3433949, "pref_name": "1-(4-CHLOROPHENYL-3-METHYL-5-(4-METHYLPHENYLTHIO)-4-PYRAZOLALDOXIME-(5-CHLORO-3-METHYL-1-(4-METHYLPHENYL)PYRAZOL-4-YLMETHYLETHER", "inchikey": "OXMSUAUHPMRFMP-ATZGPIRCSA-N", "inchi": "InChI=1S/C30H27Cl2N5OS/c1-19-5-11-24(12-6-19)36-29(32)28(22(4)34-36)18-38-33-17-27-21(3)35-37(25-13-9-23(31)10-14-25)30(27)39-26-15-7-20(2)8-16-26/h5-17H,18H2,1-4H3/b33-17+", "smiles": "Cc1ccc(Sc2c(\\C=N\\OCc3c(C)nn(c3Cl)c4ccc(C)cc4)c(C)nn2c5ccc(Cl)cc5)cc1"}, {"compound_id": 3439150, "pref_name": "4-[4-(4-ISOPROPYL-PIPERAZINE-1-YL)-6-PHENYLAMINO-[1,3,5]TRIAZINE-2-YLOXY]-CHROMEN-2-ONE", "inchikey": "VPXXCNWFMKOLHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N6O3/c1-17(2)30-12-14-31(15-13-30)24-27-23(26-18-8-4-3-5-9-18)28-25(29-24)34-21-16-22(32)33-20-11-7-6-10-19(20)21/h3-11,16-17H,12-15H2,1-2H3,(H,26,27,28,29)", "smiles": "CC(C)N1CCN(CC1)c2nc(Nc3ccccc3)nc(OC4=CC(=O)Oc5ccccc45)n2"}, {"compound_id": 3209669, "pref_name": "STEARYLSULFAMIDE", "inchikey": "APVPOHHVBBYQAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)26-30(28,29)23-20-18-22(25)19-21-23/h18-21H,2-17,25H2,1H3,(H,26,27)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N[S](=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3248612, "pref_name": "[DM(1)ADDA5]MC-(H4)YR (ISOMER 1)", "inchikey": "XTXGUDSXHCIBAB-ZAKJOZQWSA-N", "inchi": "InChI=1S/C51H74N10O13/c1-28(15-21-36(74-7)26-33-12-9-8-10-13-33)16-22-37-29(2)43(64)58-39(49(70)71)23-24-41(63)61(6)32(5)46(67)55-31(4)45(66)59-40(27-34-17-19-35(62)20-18-34)48(69)60-42(50(72)73)30(3)44(65)57-38(47(68)56-37)14-11-25-54-51(52)53/h8-10,12-13,15-17,19,22,29-31,34-40,42,62H,5,11,14,18,20-21,23-27H2,1-4,6-7H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b22-16+,28-15+/t29-,30-,31+,34-,35-,36+,37-,38-,39+,40-,42+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/C[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)C[C@]3(C=C[C@@H](CC3)O)[H])=O)=O)=O)=O"}, {"compound_id": 3259048, "pref_name": "5A,6A-EPOXY-11\u00df-HYDROXYPREGNANE-3,20-DIONE, CYCLIC BIS(ETHYLENE ACETAL)", "inchikey": "PSKFLZFMMLBNMX-UHFFFAOYSA-N", "inchi": "InChI=1/C25H38O6/c1-21-13-17(26)20-15(16(21)4-5-18(21)23(3)27-8-9-28-23)12-19-25(31-19)14-24(29-10-11-30-24)7-6-22(20,25)2/h15-20,26H,4-14H2,1-3H3", "smiles": "OC1CC2(C)C(CCC2C3(OCCO3)C)C4CC5OC65CC7(OCCO7)CCC6(C)C14"}, {"compound_id": 3212811, "pref_name": "1,3,3-TRIMETHYL-2-[(METHYLPHENYLHYDRAZONO)METHYL]-3H-INDOLIUM ACETATE", "inchikey": "DQDDURVSCZLBJT-UHFFFAOYSA-M", "inchi": "InChI=1/C19H22N3.C2H4O2/c1-19(2)16-12-8-9-13-17(16)21(3)18(19)14-20-22(4)15-10-6-5-7-11-15;1-2(3)4/h5-14H,1-4H3;1H3,(H,3,4)/q+1;/p-1", "smiles": "[O-]C(C)=O.C[N+]=3c1ccccc1C(C)(C)C=3C=NN(C)c2ccccc2"}, {"compound_id": 3432289, "pref_name": "2,6-DI(FURAN-2-YL)-3-METHYLPIPERIDIN-4-ONE", "inchikey": "ODBXCYFSKSAVDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO3/c1-9-11(16)8-10(12-4-2-6-17-12)15-14(9)13-5-3-7-18-13/h2-7,9-10,14-15H,8H2,1H3", "smiles": "CC1C(NC(CC1=O)c2occc2)c3occc3"}, {"compound_id": 2319631, "pref_name": "NERINDOCIANINE", "inchikey": "FRMYEKPWHJAHIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H52N2O16S5/c1-43(2)36-28-34(66(56,57)58)18-20-38(36)45(24-5-7-26-63(47,48)49)40(43)22-12-30-10-9-11-31(42(30)62-32-14-16-33(17-15-32)65(53,54)55)13-23-41-44(3,4)37-29-35(67(59,60)61)19-21-39(37)46(41)25-6-8-27-64(50,51)52/h12-23,28-29H,5-11,24-27H2,1-4H3,(H4-,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)", "smiles": "CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21"}, {"compound_id": 3438154, "pref_name": "10-CHLORO-2-PHENYL-4,4A,5,6-TETRAHYDRO-2H-7-OXA-1,2-DIAZA-DIBENZO[A,C]CYCLOHEPTEN-3-ONE", "inchikey": "RGBYGVGGUAACNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O2/c19-13-6-7-16-15(11-13)18-12(8-9-23-16)10-17(22)21(20-18)14-4-2-1-3-5-14/h1-7,11-12H,8-10H2", "smiles": "Clc1ccc2OCCC3CC(=O)N(N=C3c2c1)c4ccccc4"}, {"compound_id": 2125648, "pref_name": "9-AMINOCAMPTOTHECIN", "inchikey": "FUXVKZWTXQUGMW-FQEVSTJZSA-N", "inchi": 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"DFELGYQKEOCHOA-RBXNTRDFSA-N", "inchi": "InChI=1S/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3/t21?,22-,23?,27+,28+/m1/s1", "smiles": "CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C"}, {"compound_id": 3445528, "pref_name": "(Z)-5-((4-CHLORO-2-(PIPERIDIN-1-YL)THIAZOL-5-YL)METHYLENE)-3-(4-NITROBENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "AXUROQYYTTVOTA-GDNBJRDFSA-N", "inchi": "InChI=1S/C19H17ClN4O4S2/c20-16-14(29-18(21-16)22-8-2-1-3-9-22)10-15-17(25)23(19(26)30-15)11-12-4-6-13(7-5-12)24(27)28/h4-7,10H,1-3,8-9,11H2/b15-10-", "smiles": "[O-][N+](=O)c1ccc(CN2C(=O)S\\C(=C/c3sc(nc3Cl)N4CCCCC4)\\C2=O)cc1"}, {"compound_id": 3238342, "pref_name": "METHANONE, (2-CHLOROPHENYL)PHENYL-", "inchikey": "VMHYWKBKHMYRNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9H", "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=CC=C2Cl"}, {"compound_id": 3233558, "pref_name": "PERCITRIC ACID", "inchikey": "VGBKDMBHXYUKRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O10/c7-3(14-11)1-6(10,5(9)16-13)2-4(8)15-12/h10-13H,1-2H2", "smiles": "OOC(=O)CC(O)(CC(=O)OO)C(=O)OO"}, {"compound_id": 3196651, "pref_name": "LITHIUM 3-CARBOXY-5-SULFOBENZOATE", "inchikey": "GGKPBCOOXDBLLG-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H6O7S.Li/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1", "smiles": "[Li+].OC(=O)C1=CC(=CC(=C1)S(O)(=O)=O)C([O-])=O"}, {"compound_id": 3198227, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-2-NAPHTHALENYL-", "inchikey": "PMYDPQQPEAYXKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO2/c23-20-13-17-8-4-3-7-16(17)12-19(20)21(24)22-18-10-9-14-5-1-2-6-15(14)11-18/h1-13,23H,(H,22,24)", "smiles": "Oc1c(cc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1"}, {"compound_id": 3431346, "pref_name": "RAC-1-BIPHENYL-4-YLMETHYL-1,2,3,4-TETRAHYDROISOQUINOLINE-6,7-DIOL HYDROCHLORIDE ", "inchikey": "KBMNQYDZBKKKPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21NO2.ClH/c24-21-13-18-10-11-23-20(19(18)14-22(21)25)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16;/h1-9,13-14,20,23-25H,10-12H2;1H", "smiles": "Cl.Oc1cc2CCNC(Cc3ccc(cc3)c4ccccc4)c2cc1O"}, {"compound_id": 3205581, "pref_name": "N-ETHYL-1,1,2,2,3,3,4,4,5,5,5-UNDECAFLUOROPENTANE-1-SULFONAMIDE", "inchikey": "RUIVGYDYVAXAHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F11NO2S/c1-2-19-22(20,21)7(17,18)5(12,13)3(8,9)4(10,11)6(14,15)16/h19H,2H2,1H3", "smiles": "FC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)S(=O)(NCC)=O"}, {"compound_id": 3231277, "pref_name": "METHACRIFOS", "inchikey": "NTAHCMPOMKHKEU-AATRIKPKSA-N", "inchi": "InChI=1S/C7H13O5PS/c1-6(7(8)9-2)5-12-13(14,10-3)11-4/h5H,1-4H3/b6-5+", "smiles": "O=C(OC)/C(=C/OP(=S)(OC)OC)C"}, {"compound_id": 2321797, "pref_name": "MEGLUMINE", "inchikey": "MBBZMMPHUWSWHV-BDVNFPICSA-N", "inchi": "InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1", "smiles": "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3223715, "pref_name": "P-BROMOCLOROBENZENE", "inchikey": "NHDODQWIKUYWMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H", "smiles": "Clc1ccc(Br)cc1"}, {"compound_id": 3453404, "pref_name": "(S)-METHYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)-3-METHYLBUTANOATE", "inchikey": "AMQQUKVAROUQTN-YRYLYKBFSA-N", "inchi": "InChI=1S/C18H25NO3/c1-12(2)15-9-6-14(7-10-15)8-11-16(20)19-17(13(3)4)18(21)22-5/h6-13,17H,1-5H3,(H,19,20)/b11-8+/t17-/m0/s1", "smiles": "COC(=O)[C@@H](NC(=O)\\C=C\\c1ccc(cc1)C(C)C)C(C)C"}, {"compound_id": 3458008, "pref_name": "6-((4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)AMINO)NICOTINIC ACID", "inchikey": "AJRCZKUOQGQOMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O3/c1-9-6-15(20)19-13-7-11(3-4-12(9)13)18-14-5-2-10(8-17-14)16(21)22/h2-8H,1H3,(H,17,18)(H,19,20)(H,21,22)", "smiles": "CC1=CC(=O)Nc2cc(Nc3ccc(cn3)C(=O)O)ccc12"}, {"compound_id": 3217467, "pref_name": "[SECO-1/2]MC-HILR", "inchikey": "TWKTYHOANJLEMM-RZMACXILSA-N", "inchi": "InChI=1S/C50H78N10O13/c1-11-27(2)25-35(51)45(65)59-41(49(71)72)31(6)43(63)57-37(18-15-23-54-50(52)53)46(66)56-36(20-19-28(3)24-29(4)39(73-10)26-34-16-13-12-14-17-34)30(5)42(62)58-38(48(69)70)21-22-40(61)60(9)33(8)44(64)55-32(7)47(67)68/h12-14,16-17,19-20,24,27,29-32,35-39,41H,8,11,15,18,21-23,25-26,51H2,1-7,9-10H3,(H,55,64)(H,56,66)(H,57,63)(H,58,62)(H,59,65)(H,67,68)(H,69,70)(H,71,72)(H4,52,53,54)/b20-19+,28-24+/t27-,29-,30-,31-,32+,35-,36-,37-,38+,39-,41+/m0/s1", "smiles": "O=C(O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](N)C[C@@H](C)CC)C(=O)O)/C=C/C(/C)=C/[C@H](C)[C@@H](OC)Cc1ccccc1)C(=O)O"}, {"compound_id": 3261250, "pref_name": "CINECROMEN", "inchikey": "GWZZGHHMOLPYSZ-VMPITWQZSA-N", "inchi": "InChI=1S/C34H41N3O10/c1-22-26-7-6-24(35-34(40)37-11-15-45-16-12-37)19-28(26)47-33(39)27(22)20-25(21-36-9-13-44-14-10-36)46-31(38)8-5-23-17-29(41-2)32(43-4)30(18-23)42-3/h5-8,17-19,25H,9-16,20-21H2,1-4H3,(H,35,40)/b8-5+", "smiles": "COc1cc(/C=C/C(=O)OC(CN2CCOCC2)CC3=C(C)c4ccc(NC(=O)N5CCOCC5)cc4OC3=O)cc(OC)c1OC"}, {"compound_id": 3432410, "pref_name": "2-(3-CHLOROPHENYL)-5-(3-(3-CHLOROPHENYL)-5-METHYL-4,5-DIHYDROISOXAZOL-5-YL)-1,3,4-OXADIAZOLE ", "inchikey": "INWNLRFQHBLPIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl2N3O2/c1-18(10-15(23-25-18)11-4-2-6-13(19)8-11)17-22-21-16(24-17)12-5-3-7-14(20)9-12/h2-9H,10H2,1H3", "smiles": "CC1(CC(=NO1)c2cccc(Cl)c2)c3oc(nn3)c4cccc(Cl)c4"}, {"compound_id": 3247765, "pref_name": "N-(2-CHLORO-3-PYRIDYL)-O-NITROBENZAMIDE", "inchikey": "JZEBEDCRJXPXIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClN3O3/c13-11-9(5-3-7-14-11)15-12(17)8-4-1-2-6-10(8)16(18)19/h1-7H,(H,15,17)", "smiles": "[O-][N+](=O)c1ccccc1C(=O)Nc1c(Cl)nccc1"}, {"compound_id": 3231902, "pref_name": "TRIDIPHANE", "inchikey": "IBZHOAONZVJLOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl5O/c11-7-1-6(2-8(12)3-7)9(5-16-9)4-10(13,14)15/h1-3H,4-5H2", "smiles": "ClC1=CC(=CC(Cl)=C1)C1(CC(Cl)(Cl)Cl)CO1"}, {"compound_id": 3247048, "pref_name": "ALLOPHANIC ACID", "inchikey": "AVWRKZWQTYIKIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)", "smiles": "NC(=O)NC(O)=O"}, {"compound_id": 3437570, "pref_name": "5-((2,4-DIMETHOXYPHENYLAMINO)(HEPTAN-3-YL(4-NEOPENTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "LGVRWYKMQHXANZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H48N2O6/c1-10-12-13-25(11-2)36(22-24-16-14-23(15-17-24)21-33(3,4)5)30(29-31(37)41-34(6,7)42-32(29)38)35-27-19-18-26(39-8)20-28(27)40-9/h14-20,25,35H,10-13,21-22H2,1-9H3", "smiles": "CCCCC(CC)N(Cc1ccc(CC(C)(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(OC)cc3OC"}, {"compound_id": 3254914, "pref_name": "2,4,5,4-TETRACHLORODIPHENYLSULFOXIDE", "inchikey": "IEPUYXNXNXZXRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4OS/c13-7-1-3-8(4-2-7)18(17)12-6-10(15)9(14)5-11(12)16/h1-6H", "smiles": "Clc1ccc(cc1)[S](=O)c2cc(Cl)c(Cl)cc2Cl"}, {"compound_id": 3194799, "pref_name": "N-(4-OXOCYCLOHEXYL)ACETAMIDE", "inchikey": "WZEMYWNHKFIVKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h7H,2-5H2,1H3,(H,9,10)", "smiles": "CC(=O)NC1CCC(=O)CC1"}, {"compound_id": 3438915, "pref_name": "(Z)-3-(2,3-DIHYDROXYPHENYL)-2-PHENYL-PROP-2ENOIC ACID", "inchikey": "HVWOBICWAVJFIV-XFXZXTDPSA-N", "inchi": "InChI=1S/C15H12O4/c16-13-8-4-7-11(14(13)17)9-12(15(18)19)10-5-2-1-3-6-10/h1-9,16-17H,(H,18,19)/b12-9-", "smiles": "OC(=O)\\C(=C/c1cccc(O)c1O)\\c2ccccc2"}, {"compound_id": 3443436, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-2-(3,4-DIMETHOXYPHENYL)ETHANOL", "inchikey": "LNMSHRDMBMJEMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-21-15-8-7-11(10-16(15)22-2)9-14(20)17-18-12-5-3-4-6-13(12)19-17/h3-8,10,14,20H,9H2,1-2H3,(H,18,19)", "smiles": "COc1ccc(CC(O)c2nc3ccccc3[nH]2)cc1OC"}, {"compound_id": 3436024, "pref_name": "N-((9-AMINO-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROACRIDIN-3-YL)METHYL)FURAN-3-CARBOXAMIDE", "inchikey": "URFTYZWWYGFIIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O4/c1-26-18-8-15-17(9-19(18)27-2)24-16-7-12(3-4-14(16)20(15)22)10-23-21(25)13-5-6-28-11-13/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H2,22,24)(H,23,25)", "smiles": "COc1cc2nc3CC(CNC(=O)c4cocc4)CCc3c(N)c2cc1OC"}, {"compound_id": 3434703, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((3-(4-FLUOROPHENYL)-1,2,4-OXADIAZOL-5-YL)METHYLAMINO)-4-METHYLPENT-2-ENOATE", "inchikey": "UTTIXRJDCSKJTQ-VLGSPTGOSA-N", "inchi": "InChI=1S/C20H23FN4O4/c1-4-27-9-10-28-20(26)16(11-22)18(13(2)3)23-12-17-24-19(25-29-17)14-5-7-15(21)8-6-14/h5-8,13,23H,4,9-10,12H2,1-3H3/b18-16-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(n1)c2ccc(F)cc2)\\C(C)C)\\C#N"}, {"compound_id": 3430089, "pref_name": "2-ISOPROPYL-5-METHYLCYCLOHEXYL ACETATE", "inchikey": "XHXUANMFYXWVNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3", "smiles": "CC(C)C1CCC(C)CC1OC(=O)C"}, {"compound_id": 3246466, "pref_name": "ADIPIC ACID, BENZYL BUTYL ESTER", "inchikey": "VRFMFQHSDWKYDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O4/c1-2-3-13-20-16(18)11-7-8-12-17(19)21-14-15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3", "smiles": "CCCCOC(=O)CCCCC(=O)OCc1ccccc1"}, {"compound_id": 3460691, "pref_name": "2-{4-[4-(2,5-DIMETHYLTHIAZOL-4-YL)PHENETHYL]PIPERAZIN-1-YL}QUINOXALINE", "inchikey": "SQAPEPFNFMFWMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27N5S/c1-18-25(27-19(2)31-18)21-9-7-20(8-10-21)11-12-29-13-15-30(16-14-29)24-17-26-22-5-3-4-6-23(22)28-24/h3-10,17H,11-16H2,1-2H3", "smiles": "Cc1nc(c(C)s1)c2ccc(CCN3CCN(CC3)c4cnc5ccccc5n4)cc2"}, {"compound_id": 3444053, "pref_name": "3BETA,20BETA-DIHYDROXY-16ALPHA-(2-METHOXY ETHOXY)-PREGN-5-EN", "inchikey": "UESTZPINGWOTMQ-VMMTXMNJSA-N", "inchi": "InChI=1S/C24H40O4/c1-15(25)22-21(28-12-11-27-4)14-20-18-6-5-16-13-17(26)7-9-23(16,2)19(18)8-10-24(20,22)3/h5,15,17-22,25-26H,6-14H2,1-4H3/t15-,17-,18+,19-,20-,21+,22-,23-,24-/m0/s1", "smiles": "COCCO[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)O"}, {"compound_id": 3196584, "pref_name": "2-METHOXYETHYL OLEATE", "inchikey": "UFARNTYYPHYLGN-KHPPLWFESA-N", "inchi": "InChI=1/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)24-20-19-23-2/h10-11H,3-9,12-20H2,1-2H3", "smiles": "O=C(OCCOC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3204351, "pref_name": "METHYL 3-ACETYL-2,5-DIHYDRO-4-HYDROXY-5-OXO-2-(2-OXOPROPYL)-2-FUROATE", "inchikey": "TWGZLLBNCWEGDE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O7/c1-5(12)4-11(10(16)17-3)7(6(2)13)8(14)9(15)18-11/h14H,4H2,1-3H3", "smiles": "O=C1OC(C(=O)OC)(C(C(=O)C)=C1O)CC(=O)C"}, {"compound_id": 2321750, "pref_name": "TEMANOGREL", "inchikey": "ZEOQUKRCASTCFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29)", "smiles": "COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1"}, {"compound_id": 3201459, "pref_name": "1-(3,4-DICHLOROPHENYL)PIPERAZINE", "inchikey": "PXFJLKKZSWWVRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Cl2N2/c11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2", "smiles": "Clc1ccc(cc1Cl)N1CCNCC1"}, {"compound_id": 3456924, "pref_name": "5-((2-(((1-(3-CHLOROPHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)(METHOXY)METHYL)-3-METHYLISOXAZOLE", "inchikey": "PPGANJLSZDDLMC-CLKIXKSOSA-N", "inchi": "InChI=1S/C21H20ClN3O2/c1-14-11-20(27-25-14)21(26-3)19-10-5-4-7-17(19)13-23-24-15(2)16-8-6-9-18(22)12-16/h4-13,21H,1-3H3/b23-13+,24-15+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3cccc(Cl)c3"}, {"compound_id": 3448811, "pref_name": "2-(1H-BENZIMIDAZOL-2-YL)-5-BENZYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "RPRIOUTUGQCBPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4OS/c1-2-6-11(7-3-1)10-22-16-20-19-15(21-16)14-17-12-8-4-5-9-13(12)18-14/h1-9H,10H2,(H,17,18)", "smiles": "C(Sc1oc(nn1)c2nc3ccccc3[nH]2)c4ccccc4"}, {"compound_id": 3240425, "pref_name": "2-BROMO-5-NITROANILINE", "inchikey": "BAAUCXCLMDAZEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2", "smiles": "Nc1c(Br)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3221017, "pref_name": "4-DIAZO-4H-IMIDAZOLE-5-CARBOXAMIDE", "inchikey": "IKZLMSPFYNDYIL-UHFFFAOYSA-N", "inchi": "InChI=1/C4H3N5O/c5-3(10)2-4(9-6)8-1-7-2/h1H,(H2,5,10)", "smiles": "[N-]=[N+]=C1N=CN=C1C(=O)N"}, {"compound_id": 3229544, "pref_name": "1,2-DIBROMOBENZENE", "inchikey": "WQONPSCCEXUXTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H", "smiles": "Brc1c(Br)cccc1"}, {"compound_id": 3429022, "pref_name": "[2-(4-AMINO-5-PHENYL-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-PHENYL]-METHANOL ", "inchikey": "CZOUTEDNZRYTGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O/c20-18-17-15(13-6-2-1-3-7-13)10-23(19(17)22-12-21-18)16-9-5-4-8-14(16)11-24/h1-10,12,24H,11H2,(H2,20,21,22)", "smiles": "Nc1ncnc2c1c(cn2c3ccccc3CO)c4ccccc4"}, {"compound_id": 3433059, "pref_name": "CRASSICAULINE A", "inchikey": "GAZDXIGXYWVWQX-QVAFJCLZSA-N", "inchi": "InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1", "smiles": "CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](C[C@](OC(=O)C)([C@@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6OC(=O)c7ccc(OC)cc7)OC"}, {"compound_id": 3198002, "pref_name": "2-HEXYL-1,3-DIOXANE", "inchikey": "DZTPGFWGNFJQFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-2-3-4-5-7-10-11-8-6-9-12-10/h10H,2-9H2,1H3", "smiles": "CCCCCCC1OCCCO1"}, {"compound_id": 3445182, "pref_name": "2,3-DIHYDRO-5H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(6H)-DIONE", "inchikey": "XNIVQWHLYNEVBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO2S2/c8-5-3-4(6(9)7-5)11-2-1-10-3/h1-2H2,(H,7,8,9)", "smiles": "O=C1NC(=O)C2=C1SCCS2"}, {"compound_id": 3247601, "pref_name": "2-PHENYLLACTIC ACID", "inchikey": "NWCHELUCVWSRRS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)", "smiles": "O=C(O)C(O)(C=1C=CC=CC1)C"}, {"compound_id": 3224306, "pref_name": "3-(4-AMINOPHENYL)-1,2,4-OXADIAZOL-5(4H)-ONE", "inchikey": "DCTSCCYMGLMYKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O2/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,9H2,(H,10,11,12)", "smiles": "NC1=CC=C(C=C1)C1=NC(=O)ON1"}, {"compound_id": 3220799, "pref_name": "CYCLOCARBOXYPROPY- LOLEIC ACID", "inchikey": "RYKIXDBAIYMFDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O4/c1-2-3-4-9-12-18-15-14-17(16-19(18)21(24)25)11-8-6-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)", "smiles": "CCCCCCC1C=CC(CCCCCCCC(O)=O)CC1C(O)=O"}, {"compound_id": 3429943, "pref_name": "(R)-3-AMINO-1-((R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE", "inchikey": "FDEXEPZGMKFCTG-PSASIEDQSA-N", "inchi": "InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1", "smiles": "C[C@H]1N(CCn2nc(nc12)C(F)(F)F)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F"}, {"compound_id": 3241507, "pref_name": "ALDITOL 6-PHOSPHATE | D-GLUCITOL 6-PHOSPHATE", "inchikey": "GACTWZZMVMUKNG-SLPGGIOYSA-N", "inchi": "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1", "smiles": "O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO"}, {"compound_id": 3212414, "pref_name": "(1-(BIS(HYDROXYMETHYL)AMINO)ETHYLIDENE)BISPHOSPHONIC ACID", "inchikey": "QXVJRDMNUOAUNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H13NO8P2/c1-4(14(8,9)10,15(11,12)13)5(2-6)3-7/h6-7H,2-3H2,1H3,(H2,8,9,10)(H2,11,12,13)", "smiles": "CC(N(CO)CO)(P(=O)(O)O)P(=O)(O)O"}, {"compound_id": 3215300, "pref_name": "2-AMINODIPHENYLAMINE", "inchikey": "NFCPRRWCTNLGSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,13H2", "smiles": "Nc1c(Nc2ccccc2)cccc1"}, {"compound_id": 3198985, "pref_name": "OCTYL DICHLOROACETATE", "inchikey": "HBWBXXRQGCFPRB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18Cl2O2/c1-2-3-4-5-6-7-8-14-10(13)9(11)12/h9H,2-8H2,1H3", "smiles": "O=C(OCCCCCCCC)C(Cl)Cl"}, {"compound_id": 3452120, "pref_name": "ETHYL 1-{[1-BENZYL-3-(4-METHYLPHENYL)-1H-PYRAZOL-5-YL]-CARBONYL}PIPERIDINE-4-CARBOXYLATE", "inchikey": "BEKPMXNZUBWBQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O3/c1-3-32-26(31)22-13-15-28(16-14-22)25(30)24-17-23(21-11-9-19(2)10-12-21)27-29(24)18-20-7-5-4-6-8-20/h4-12,17,22H,3,13-16,18H2,1-2H3", "smiles": "CCOC(=O)C1CCN(CC1)C(=O)c2cc(nn2Cc3ccccc3)c4ccc(C)cc4"}, {"compound_id": 3234549, "pref_name": "TRIAZOLE LACTIC ACID", "inchikey": "KJRGHGWETVMENC-UHFFFAOYSA-N", "smiles": "C(C(C(=O)O)O)N1C=NC=N1"}, {"compound_id": 3221609, "pref_name": "BUTYL HEX-(3E)-ENOATE", "inchikey": "XZKZOAYDHBSAQW-FNORWQNLSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+", "smiles": "O=C(CC=CCC)OCCCC"}, {"compound_id": 3439084, "pref_name": "N-(4-AZOPHENYLPHENYL)-5-METHYLPHTHALIMIDE", "inchikey": "HRPYZGDPZDMVSD-FCQUAONHSA-N", "inchi": "InChI=1S/C21H15N3O2/c1-14-7-12-18-19(13-14)21(26)24(20(18)25)17-10-8-16(9-11-17)23-22-15-5-3-2-4-6-15/h2-13H,1H3/b23-22-", "smiles": "Cc1ccc2C(=O)N(C(=O)c2c1)c3ccc(cc3)N=Nc4ccccc4"}, {"compound_id": 3248804, "pref_name": "P-TOLYLGUANIDINIUM NITRATE", "inchikey": "CXULDDXGJVXNQQ-UHFFFAOYSA-O", "inchi": "InChI=1/C8H11N3.NO3/c1-6-2-4-7(5-3-6)11-8(9)10;2-1(3)4/h2-5H,1H3,(H4,9,10,11);/q;-1/p+1", "smiles": "O=[N+]([O-])[O-].N=C(N)[NH2+]C1=CC=C(C=C1)C"}, {"compound_id": 3204192, "pref_name": "VAT BROWN 1", "inchikey": "DCYIADGZPJOOFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H18N2O6/c45-37-17-7-1-3-9-19(17)39(47)29-25(37)15-13-23-27-28-24-14-16-26-30(40(48)20-10-4-2-8-18(20)38(26)46)34(24)44-36(28)32-31(35(27)43-33(23)29)41(49)21-11-5-6-12-22(21)42(32)50/h1-16,43-44H", "smiles": "O=C1c2c(cccc2)C(=O)c2c1ccc1c2[nH]c2c1c1c([nH]c3c1ccc1c3C(=O)c3c(cccc3)C1=O)c1c2C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3245380, "pref_name": "2-CHLORO-5-(TRIFLUOROMETHYL)BENZENEDIAZONIUM", "inchikey": "PWJFCKDKNSZLNT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClF3N2/c8-5-2-1-4(7(9,10)11)3-6(5)13-12/h1-3H/q+1", "smiles": "N#[N+]C1=CC(=CC=C1Cl)C(F)(F)F"}, {"compound_id": 3254451, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-4-[M-(VINYLSULPHONYL)ANILINO]ANTHRACENE-2-SULPHONATE", "inchikey": "ANOULJGZTVOIFB-UHFFFAOYSA-M", "inchi": "InChI=1/C22H16N2O7S2.Na/c1-2-32(27,28)13-7-5-6-12(10-13)24-16-11-17(33(29,30)31)20(23)19-18(16)21(25)14-8-3-4-9-15(14)22(19)26;/h2-11,24H,1,23H2,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=CC(=C4)S(=O)(=O)C=C"}, {"compound_id": 2129157, "pref_name": "TOCOPHEROL ACETATE", "inchikey": "ZAKOWWREFLAJOT-ADUHFSDSSA-N", "inchi": "InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31?/m1/s1", "smiles": "CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2"}, {"compound_id": 3261464, "pref_name": "METOFLUTHRIN", "inchikey": "KVIZNNVXXNFLMU-AATRIKPKSA-N", "inchi": "InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3/b6-5+", "smiles": "COCc1c(F)c(F)c(COC(=O)C2C(C=CC)C2(C)C)c(F)c1F"}, {"compound_id": 3447892, "pref_name": "DIHYDROCEDRELONE", "inchikey": "JGJQSOSULPIILA-BWLMZZBKSA-N", "inchi": "InChI=1S/C26H32O5/c1-22(2)17(27)7-9-23(3)16-6-10-24(4)15(14-8-11-30-13-14)12-18-26(24,31-18)25(16,5)21(29)19(28)20(22)23/h8,11,13,15-16,18,28H,6-7,9-10,12H2,1-5H3/t15-,16+,18+,23+,24-,25-,26+/m0/s1", "smiles": "CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45[C@]3(C)C(=O)C(=C12)O)c6cocc6"}, {"compound_id": 3249357, "pref_name": "N-HYDROXY-OAMINOAZOTOHIENE", "inchikey": "GBPILLZVLVJCGK-FOCLMDBBSA-N", "inchi": "InChI=1S/C14H15N3O/c1-10-5-3-4-6-13(10)16-15-12-7-8-14(17-18)11(2)9-12/h3-9,17-18H,1-2H3/b16-15+", "smiles": "Cc1ccccc1/N=N/c1ccc(c(C)c1)NO"}, {"compound_id": 3456200, "pref_name": "3,4-DIMETHYLPHENYL DIMETHYLCARBAMATE", "inchikey": "AWBRWFRAYLPDCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8-5-6-10(7-9(8)2)14-11(13)12(3)4/h5-7H,1-4H3", "smiles": "CN(C)C(=O)Oc1ccc(C)c(C)c1"}, {"compound_id": 3448231, "pref_name": "2-(2-CHLOROACETYL)-5-METHYLISOXAZOL-3(2H)-ONE", "inchikey": "JFORSNDYPDMIQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO3/c1-4-2-5(9)8(11-4)6(10)3-7/h2H,3H2,1H3", "smiles": "CC1=CC(=O)N(O1)C(=O)CCl"}, {"compound_id": 3202934, "pref_name": "PROPANAMIDE, N-[5-[BIS[2-(2-CYANOETHOXY)ETHYL]AMINO]-2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]-", "inchikey": "DQUNXALCFQCDEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29ClN8O8/c1-3-25(36)30-20-16-22(33(8-12-42-10-4-6-28)9-13-43-11-5-7-29)24(41-2)17-21(20)31-32-26-19(27)14-18(34(37)38)15-23(26)35(39)40/h14-17H,3-5,8-13H2,1-2H3,(H,30,36)/b32-31+", "smiles": "CCC(=O)Nc1c(cc(OC)c(c1)N(CCOCCC#N)CCOCCC#N)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 2126440, "pref_name": "DEXCHLORPHENIRAMINE", "inchikey": "SOYKEARSMXGVTM-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1", "smiles": "CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1"}, {"compound_id": 3455120, "pref_name": "N-(4-TERT-BUTYLBENZYL)-2-METHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "FRPVDPJGJLWVEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O/c1-19(2,3)14-10-8-13(9-11-14)12-20-18(23)17-15-6-5-7-16(15)21-22(17)4/h8-11H,5-7,12H2,1-4H3,(H,20,23)", "smiles": "Cn1nc2CCCc2c1C(=O)NCc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3208155, "pref_name": "2-HYDROXY-N-METHYL-N-PHENYLACETAMIDE", "inchikey": "PNEABRNAYDDYJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-10(9(12)7-11)8-5-3-2-4-6-8/h2-6,11H,7H2,1H3", "smiles": "CN(C(=O)CO)c1ccccc1"}, {"compound_id": 3209268, "pref_name": "4-HYDROXY-3-[[4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, POTASSIUM SODIUM SALT", "inchikey": "HYJYJOGEBYPVKU-FMQUCBEESA-N", "inchi": "InChI=1S/C18H16N2O13S4/c21-18-15-6-5-14(35(24,25)26)9-11(15)10-16(36(27,28)29)17(18)20-19-12-1-3-13(4-2-12)34(22,23)8-7-33-37(30,31)32/h1-6,9-10,17H,7-8H2,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b20-19+", "smiles": "[Na+].[Na+].[K+].[O-][S](=O)(=O)OCC[S](=O)(=O)c1ccc(NN=C2C(=O)c3ccc(cc3C=C2[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc1"}, {"compound_id": 3235151, "pref_name": "PYRIDO(2,3-D)PYRIMIDINE-2,4,6-TRIAMINE, N6-((2,5-DIMETHOXYPHENYL)METHYL)-N6-METHYL-", "inchikey": "HZTFNSCZLJLPEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)", "smiles": "COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1"}, {"compound_id": 3210354, "pref_name": "4-THIA-1-AZABICYCLO [3.2.0] HEPTANE -2-CABOXYLIC ACID, 6-[[[3-(2,6- DICHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL] CARBONYL] AMINO]-3,3- DIMETHYL-7-OXO-, MONOSODIUM SALT, MONOHYDRATE, [2S-(2ALPHA, 5ALPHA, 6-BETA)]-", "inchikey": "YFAGHNZHGGCZAX-JKIFEVAISA-N", "inchi": "InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1", "smiles": "O.[Na+].Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)c4c(Cl)cccc4Cl;CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1Cl;[Na+].Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)c4c(Cl)cccc4Cl"}, {"compound_id": 3229936, "pref_name": "ISOSTEARYL LACTATE", "inchikey": "RWKSBJVOQGKDFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O3/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24-21(23)20(3)22/h19-20,22H,4-18H2,1-3H3", "smiles": "CC(C)CCCCCCCCCCCCCCCOC(=O)C(C)O"}, {"compound_id": 3441663, "pref_name": "S-10-(1,3-DIOXOISOINDOLIN-2-YL)DECYL O,O-DIETHYL PHOSPHOROTHIOATE", "inchikey": "XUWKCSYPGGIVKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34NO5PS/c1-3-27-29(26,28-4-2)30-18-14-10-8-6-5-7-9-13-17-23-21(24)19-15-11-12-16-20(19)22(23)25/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3", "smiles": "CCOP(=O)(OCC)SCCCCCCCCCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3261009, "pref_name": "4,4'-[ETHYLENEBIS(OXY)]BIS[N-(1,3-DIMETHYLBUTYL)ANILINE]", "inchikey": "JYSYQSXGESZDCA-UHFFFAOYSA-N", "inchi": "InChI=1/C26H40N2O2/c1-19(2)17-21(5)27-23-7-11-25(12-8-23)29-15-16-30-26-13-9-24(10-14-26)28-22(6)18-20(3)4/h7-14,19-22,27-28H,15-18H2,1-6H3", "smiles": "O(C1=CC=C(C=C1)NC(C)CC(C)C)CCOC2=CC=C(C=C2)NC(C)CC(C)C"}, {"compound_id": 2319874, "pref_name": "BRYOSTATIN", "inchikey": "MJQUEDHRCUIRLF-TVIXENOKSA-N", "inchi": "InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1", "smiles": "CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3"}, {"compound_id": 3248645, "pref_name": "5-CHLORO-2-NITROBENZYL ALCOHOL", "inchikey": "ULYZTHQGJXPEFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-3,10H,4H2", "smiles": "OCc1c(ccc(Cl)c1)[N+](=O)[O-]"}, {"compound_id": 3444221, "pref_name": "TERT-BUTYL(2S,3S)-3-METHYL-1-OXO-1-(THIAZOL-2-YLAMINO)PENTAN-2-YLCARBAMATE", "inchikey": "FJMVGPFDFKCLDX-UWVGGRQHSA-N", "inchi": "InChI=1S/C14H23N3O3S/c1-6-9(2)10(16-13(19)20-14(3,4)5)11(18)17-12-15-7-8-21-12/h7-10H,6H2,1-5H3,(H,16,19)(H,15,17,18)/t9-,10-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nccs1"}, {"compound_id": 3235806, "pref_name": "TFMPP", "inchikey": "KKIMDKMETPPURN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2", "smiles": "c1c(C(F)(F)F)cccc1N1CCNCC1"}, {"compound_id": 3429849, "pref_name": "(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)(4-FLUOROPHENYL)METHANONE", "inchikey": "OUJSCDFNNWGTAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClFN2O/c18-14-2-1-3-16(12-14)20-8-10-21(11-9-20)17(22)13-4-6-15(19)7-5-13/h1-7,12H,8-11H2", "smiles": "Fc1ccc(cc1)C(=O)N2CCN(CC2)c3cccc(Cl)c3"}, {"compound_id": 3194931, "pref_name": "2,6-DICYCLOHEXYL-5-ISOPROPYL-M-CRESOL", "inchikey": "LAGFOZUICLZQFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34O/c1-15(2)19-14-16(3)20(17-10-6-4-7-11-17)22(23)21(19)18-12-8-5-9-13-18/h14-15,17-18,23H,4-13H2,1-3H3", "smiles": "CC(C)c1c(C2CCCCC2)c(O)c(C2CCCCC2)c(C)c1"}, {"compound_id": 3455057, "pref_name": "BENZOIC ACID(1R,5S,6R,7S,8R,9R,12R)-5,6,12-TRIACETOXY-8-HYDROXY-2,10,10-TRIMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-7-YL ESTER", "inchikey": "WZKPKRTWTQFQFF-VSOXOLIPSA-N", "inchi": "InChI=1S/C27H34O10/c1-14-12-13-19(33-15(2)28)27(36-17(4)30)23(35-24(32)18-10-8-7-9-11-18)21(31)20-22(34-16(3)29)26(14,27)37-25(20,5)6/h7-11,14,19-23,31H,12-13H2,1-6H3/t14?,19-,20+,21+,22+,23-,26+,27+/m0/s1", "smiles": "CC1CC[C@H](OC(=O)C)[C@@]2(OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@@H]4[C@@H](OC(=O)C)[C@]12OC4(C)C"}, {"compound_id": 3453763, "pref_name": "6-(ISOBUTYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "BBPAPSVFSDRUHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3S2/c1-8(2)7-15-10-6-4-5-9(11-10)14-16(3,12)13/h4-6,8H,7H2,1-3H3", "smiles": "CC(C)CSc1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3449308, "pref_name": "3-IODO-N2-(2-METHYL-1-(METHYLTHIO)PROPAN-2-YL)-N1-(2-METHYL-4-(PERFLUOROPROPAN-2-YL)PHENYL)PHTHALAMIDE", "inchikey": "YRCWMUGSTMCXAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22F7IN2O2S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-36-4/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(cc2C)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3247198, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 19 EO", "inchikey": "DICATEPENPGUNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H104O21/c1-3-4-5-6-7-8-9-10-11-12-14-55-16-18-57-20-22-59-24-26-61-28-30-63-32-34-65-36-38-67-40-42-69-44-46-71-48-50-73-51-49-72-47-45-70-43-41-68-39-37-66-35-33-64-31-29-62-27-25-60-23-21-58-19-17-56-15-13-52(53)54-2/h3-51H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3248659, "pref_name": "CALTERIDOL", "inchikey": "IQUHNCOJRJBMSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)", "smiles": "CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O"}, {"compound_id": 3260120, "pref_name": "DIETHYL CYCLOPROPANE-1,2-DICARBOXYLATE", "inchikey": "SXLDHZFJMXLFJU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O4/c1-3-12-8(10)6-5-7(6)9(11)13-4-2/h6-7H,3-5H2,1-2H3", "smiles": "O=C(OCC)C1CC1C(=O)OCC"}, {"compound_id": 3195388, "pref_name": "6-PHENYL-1,3,5-TRIAZINE-2,4(1H,3H)-DIONE", "inchikey": "KGKPZSCTAFFXBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N3O2/c13-8-10-7(11-9(14)12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12,13,14)", "smiles": "O=c1[nH]c(=O)nc([nH]1)c1ccccc1"}, {"compound_id": 3459240, "pref_name": "3-METHYL-7-(4-METHYLPHENYL)-9-PHENYL-7H-PYRROLO[3,2-E][1,2,4]TRIAZOLO[4,3-C]PYRIMIDINE", "inchikey": "VYPIWPLPCKAJIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N5/c1-14-8-10-17(11-9-14)25-12-18(16-6-4-3-5-7-16)19-20(25)22-13-26-15(2)23-24-21(19)26/h3-13,19-20H,1-2H3", "smiles": "Cc1ccc(cc1)N2C=C(C3C2N=Cn4c(C)nnc34)c5ccccc5"}, {"compound_id": 3222855, "pref_name": "1-(4-MORPHOLINOPHENYL)BUTAN-1-ONE", "inchikey": "JKVSAZTYCZKNDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO2/c1-2-3-14(16)12-4-6-13(7-5-12)15-8-10-17-11-9-15/h4-7H,2-3,8-11H2,1H3", "smiles": "CCCC(=O)c1ccc(cc1)N1CCOCC1"}, {"compound_id": 3221362, "pref_name": "GLUTACONIC ACID, TRANS", "inchikey": "XVOUMQNXTGKGMA-OWOJBTEDSA-N", "inchi": "InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+", "smiles": "C(C=CC(=O)O)C(=O)O"}, {"compound_id": 3254877, "pref_name": "BENZYLETHYLDIMETHYLAMMONIUM CHLORIDE", "inchikey": "IUHDTQIYNQQIBP-UHFFFAOYSA-M", "inchi": "InChI=1/C11H18N.ClH/c1-4-12(2,3)10-11-8-6-5-7-9-11;/h5-9H,4,10H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+](C)(C)CC"}, {"compound_id": 3433838, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 4-NITROBENZOATE", "inchikey": "IVNYNJYUFKTXFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10BrClF3N3O4/c21-16-15(9-26)17(11-1-5-13(22)6-2-11)27(18(16)20(23,24)25)10-32-19(29)12-3-7-14(8-4-12)28(30)31/h1-8H,10H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F"}, {"compound_id": 3195360, "pref_name": "2-[[4-(CYCLOPROPYLMETHOXY)PYRIDIN-2-YL]METHYLSULFINYL]-6-FLUORO-1H-BENZIMIDAZOL-5-OL", "inchikey": "XDFQGBNGMWAJQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16FN3O3S/c18-13-6-14-15(7-16(13)22)21-17(20-14)25(23)9-11-5-12(3-4-19-11)24-8-10-1-2-10/h3-7,10,22H,1-2,8-9H2,(H,20,21)", "smiles": "C1CC1COc1ccnc(c1)CS(=O)c1[nH]c2cc(c(cc2n1)O)F"}, {"compound_id": 3221385, "pref_name": "2,5-BIS[M-CHLOROANILINO]TEREPHTHALIC ACID", "inchikey": "JCHNWGHDRJBSRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14Cl2N2O4/c21-11-3-1-5-13(7-11)23-17-9-16(20(27)28)18(10-15(17)19(25)26)24-14-6-2-4-12(22)8-14/h1-10,23-24H,(H,25,26)(H,27,28)", "smiles": "OC(=O)c1cc(Nc2cccc(Cl)c2)c(cc1Nc1cccc(Cl)c1)C(=O)O"}, {"compound_id": 3195639, "pref_name": "3,3-DIPHENYLPROPANOL", "inchikey": "IDCXQMVSIIJUEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2", "smiles": "OCCC(c1ccccc1)c1ccccc1"}, {"compound_id": 2321693, "pref_name": "D-FLUOROMETHYLTYROSINE", "inchikey": "GEBHVOHKNWLITQ-SECBINFHSA-N", "inchi": "InChI=1S/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1", "smiles": "N[C@H](Cc1ccc(OCF)cc1)C(=O)O"}, {"compound_id": 3258831, "pref_name": "BENZAMIDE, 5-CHLORO-N,2-DIHYDROXY-", "inchikey": "VGDCRPRQQPVICX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c8-4-1-2-6(10)5(3-4)7(11)9-12/h1-3,10,12H,(H,9,11)", "smiles": "ONC(=O)c1cc(Cl)ccc1O"}, {"compound_id": 3214975, "pref_name": "DISODIUM HYDROGEN 2-[[1-[4-[2-(4-AMINO-2-SULPHONATOPHENYL)VINYL]-3-SULPHONATOPHENYL]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZOATE", "inchikey": "WYUMVBKVYIOELZ-BDQCPVHUSA-L", "inchi": "InChI=1/C25H21N5O9S2.2Na.H2/c1-14-23(28-27-20-5-3-2-4-19(20)25(32)33)24(31)30(29-14)18-11-9-16(22(13-18)41(37,38)39)7-6-15-8-10-17(26)12-21(15)40(34,35)36;;;/h2-13,23H,26H2,1H3,(H,32,33)(H,34,35,36)(H,37,38,39);;;1H/q;3*+1/p-3", "smiles": "[H+].[Na+].[Na+].O=C([O-])C=1C=CC=CC1N=NC2C(=O)N(N=C2C)C3=CC=C(C=CC4=CC=C(N)C=C4S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-]"}, {"compound_id": 3194332, "pref_name": "SODIUM 1-AMINO-4-[(3,5-DIBROMO-2,4,6-TRIMETHYLPHENYL)AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "YZYZEUCCLAQXOB-UHFFFAOYSA-M", "inchi": "InChI=1/C23H18Br2N2O5S.Na/c1-9-18(24)10(2)21(11(3)19(9)25)27-14-8-15(33(30,31)32)20(26)17-16(14)22(28)12-6-4-5-7-13(12)23(17)29;/h4-8,27H,26H2,1-3H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC=4C(=C(Br)C(=C(Br)C4C)C)C)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3241887, "pref_name": "5-[[4-[[4-[(8-HYDROXY-3,6-DISULPHO-1-NAPHTHYL)AMINO]-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]SALICYLIC ACID", "inchikey": "MHYHRDHKLQCNPM-UHFFFAOYSA-N", "inchi": "InChI=1/C32H24N8O10S2/c41-26-11-10-21(14-24(26)29(43)44)40-39-20-8-6-19(7-9-20)34-31-36-30(33-18-4-2-1-3-5-18)37-32(38-31)35-25-15-22(51(45,46)47)12-17-13-23(52(48,49)50)16-27(42)28(17)25/h1-16,41-42H,(H,43,44)(H,45,46,47)(H,48,49,50)(H3,33,34,35,36,37,38)", "smiles": "O=C(O)C1=CC(N=NC2=CC=C(C=C2)NC3=NC(=NC(=N3)NC=4C=C(C=C5C=C(C=C(O)C54)S(=O)(=O)O)S(=O)(=O)O)NC=6C=CC=CC6)=CC=C1O"}, {"compound_id": 3242340, "pref_name": "4,7,7-TRIMETHYL(2-OXABICYCLO[2.2.1]HEPT-1-YL)CARBOXYLIC ACID", "inchikey": "KPWKPGFLZGMMFX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)", "smiles": "O=C(O)C12OC(=O)C(C)(CC1)C2(C)C"}, {"compound_id": 3200152, "pref_name": "(S)-4,5-DIHYDRO-2-(6-HYDROXYBENZOTHIAZOL-2-YL)THIAZOLE-4-CARBOXYLIC ACID", "inchikey": "BJGNCJDXODQBOB-SSDOTTSWSA-N", "inchi": "InChI=1/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)", "smiles": "O=C(O)C1N=C(SC1)C2=NC=3C=CC(O)=CC3S2"}, {"compound_id": 3446777, "pref_name": "4-BUTYL-N-(3,4-DIMETHOXYBENZYL)BENZAMIDE", "inchikey": "NHYJQGQNTZGQNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3/c1-4-5-6-15-7-10-17(11-8-15)20(22)21-14-16-9-12-18(23-2)19(13-16)24-3/h7-13H,4-6,14H2,1-3H3,(H,21,22)", "smiles": "CCCCc1ccc(cc1)C(=O)NCc2ccc(OC)c(OC)c2"}, {"compound_id": 3192888, "pref_name": "TOCOPHERYL RETINOATE", "inchikey": "RIQIJXOWVAHQES-OWUNKUSISA-N", "inchi": "InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23-,38-33-/t35-,36-,49-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C=C(C)/C=C/C=C(C)C=CC3=C(C)CCCC3(C)C)c(C)c(C)c2O1"}, {"compound_id": 3430741, "pref_name": "(E)-2-{4-[(ETHYLMETHYLAMINO)METHYL]BENZYLIDENE}-5,6-DIMETHOXY-2,3-DIHYDROINDEN-1-ONE ", "inchikey": "MSSPORQJPKFFRA-VCHYOVAHSA-N", "inchi": "InChI=1S/C22H25NO3/c1-5-23(2)14-16-8-6-15(7-9-16)10-18-11-17-12-20(25-3)21(26-4)13-19(17)22(18)24/h6-10,12-13H,5,11,14H2,1-4H3/b18-10+", "smiles": "CCN(C)Cc1ccc(\\C=C\\2/Cc3cc(OC)c(OC)cc3C2=O)cc1"}, {"compound_id": 3232315, "pref_name": "2,3-BUTANEDIONE TRIMER", "inchikey": "TXTNKDRGVWKECN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O6/c1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h15H,6H2,1-5H3", "smiles": "CC(=O)C1(C)CC2(O)OC(C)(OC2(C)O1)C(C)=O;CC(=O)C1(CC2(C(O1)(OC(O2)(C)C(=O)C)C)O)C"}, {"compound_id": 2128656, "pref_name": "VERUBULIN", "inchikey": "SNHCRNMVYDHVDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3", "smiles": "COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1"}, {"compound_id": 3256237, "pref_name": "4-OCTYLOXYBENZOIC ACID", "inchikey": "IALWCYFULVHLEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3,(H,16,17)", "smiles": "CCCCCCCCOc1ccc(cc1)C(=O)O"}, {"compound_id": 3249608, "pref_name": "2-HYDROXYCYCLOPENT-2-EN-1-ONE", "inchikey": "WOPKYMRPOKFYNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O2/c6-4-2-1-3-5(4)7/h2,6H,1,3H2", "smiles": "OC1=CCCC1=O"}, {"compound_id": 3241183, "pref_name": "2,2,3-TRIMETHYLHEXAN-3-OL", "inchikey": "DHNHHYWBZNQHGN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-6-7-9(5,10)8(2,3)4/h10H,6-7H2,1-5H3", "smiles": "OC(C)(CCC)C(C)(C)C"}, {"compound_id": 3259660, "pref_name": "2-METHYLPENTYL 2-METHYLBUTYRATE", "inchikey": "RVVHHUUVQYONCR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-5-7-9(3)8-13-11(12)10(4)6-2/h9-10H,5-8H2,1-4H3", "smiles": "O=C(OCC(C)CCC)C(C)CC"}, {"compound_id": 3206555, "pref_name": "PROPANAMIDE, N-[5-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-[(4-NITROPHENYL)AZO]PHENYL]-", "inchikey": "OHTHBMRATHPWLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N5O7/c1-4-23(31)24-22-15-20(27(11-13-34-16(2)29)12-14-35-17(3)30)9-10-21(22)26-25-18-5-7-19(8-6-18)28(32)33/h5-10,15H,4,11-14H2,1-3H3,(H,24,31)/b26-25-", "smiles": "CCC(=O)Nc1c(ccc(c1)N(CCOC(=O)C)CCOC(=O)C)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3239334, "pref_name": "ETHYL 4-((2-NITROPHENYL)AMINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "PGPHYMZSYHYGEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O4/c1-2-21-14(18)16-9-7-11(8-10-16)15-12-5-3-4-6-13(12)17(19)20/h3-6,11,15H,2,7-10H2,1H3", "smiles": "CCOC(=O)N1CCC(CC1)Nc1ccccc1[N+](=O)[O-]"}, {"compound_id": 3240400, "pref_name": "N-ACETYL-NOR-MURAMYL-L-ALANYL-D-ISOGLUTAMINE", "inchikey": "NWMHDZMRVUOQGL-CZEIJOLGSA-N", "inchi": "InChI=1S/C18H30N4O11/c1-8(18(32)22-10(17(19)31)3-4-14(28)29)20-13(27)7-33-16(15(30)12(26)6-24)11(5-23)21-9(2)25/h5,8,10-12,15-16,24,26,30H,3-4,6-7H2,1-2H3,(H2,19,31)(H,20,27)(H,21,25)(H,22,32)(H,28,29)/t8-,10+,11-,12+,15+,16+/m0/s1", "smiles": "C[C@H](NC(=O)CO[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(=O)N[C@H](CCC(O)=O)C(N)=O"}, {"compound_id": 3237142, "pref_name": "CIDOXEPIN", "inchikey": "ODQWQRRAPPTVAG-BOPFTXTBSA-N", "inchi": "InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-", "smiles": "CN(C)CC/C=C1/c2ccccc2COc2ccccc12"}, {"compound_id": 3234370, "pref_name": "ALPHA-BUNGAROTOXIN", "inchikey": "LYTCVQQGCSNFJU-LKGYBJPKSA-N", "inchi": "InChI=1/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/s2", "smiles": "[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])[C@]3([H])O[C@]4([H])C([H])=C([H])/C([H])([H])[C@@]5(O[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8([H])[C@@]([H])(O[C@]9([H])C([H])([H])[C@@]%10(O[C@]%11([H])C(=C([H])C(=O)O[C@@]%11([H])C([H])([H])[C@@]%10([H])O[C@@]9([H])C([H])([H])[C@@]8([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(O[C@@]6(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@@]4([H])C([H])([H])[C@@]3([H])O[C@@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=C([H])[H])C([H])=O"}, {"compound_id": 3259047, "pref_name": "TILORONE", "inchikey": "MPMFCABZENCRHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3", "smiles": "[H+].[H+].[Cl-].[Cl-].CCN(CC)CCOc1ccc2c3ccc(OCCN(CC)CC)cc3C(=O)c2c1"}, {"compound_id": 3237868, "pref_name": "TERT-BUTYL 3-METHYL-2-BUTENOATE", "inchikey": "KNXISWJTUXKGCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-7(2)6-8(10)11-9(3,4)5/h6H,1-5H3", "smiles": "CC(=CC(=O)OC(C)(C)C)C"}, {"compound_id": 3204816, "pref_name": "5-[(4-AMINO-1-NAPHTHYL)AZO]-2-ANILINOBENZENESULPHONIC ACID", "inchikey": "BXYJHQULICQBSS-UHFFFAOYSA-N", "inchi": "InChI=1/C22H18N4O3S/c23-19-11-13-20(18-9-5-4-8-17(18)19)26-25-16-10-12-21(22(14-16)30(27,28)29)24-15-6-2-1-3-7-15/h1-14,24H,23H2,(H,27,28,29)", "smiles": "O=S(=O)(O)C1=CC(N=NC2=CC=C(N)C=3C=CC=CC23)=CC=C1NC=4C=CC=CC4"}, {"compound_id": 3242852, "pref_name": "2-ETHYL-2-METHYL-2,3-DIHYDROPERIMIDINE", "inchikey": "QOYINWMUFFDLBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c1-3-14(2)15-11-8-4-6-10-7-5-9-12(16-14)13(10)11/h4-9,15-16H,3H2,1-2H3", "smiles": "CCC1(C)Nc2cccc3cccc(N1)c23"}, {"compound_id": 3242428, "pref_name": "1-[6-(2-HYDROXY-2-PHENYLETHYL)-1-METHYLPIPERIDIN-2-YL]PROPAN-2-ONE", "inchikey": "UNEVXLRBMRPLDP-UHFFFAOYSA-N", "smiles": "CC(=O)CC1CCCC(N1C)CC(C2=CC=CC=C2)O"}, {"compound_id": 3434242, "pref_name": "2-(4-CHLORO-3-NITROPHENYL)-5-(METHYLSULFONYL)-1,3,4-OXADIAZOLE", "inchikey": "HAMFDFAUINMNPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClN3O5S/c1-19(16,17)9-12-11-8(18-9)5-2-3-6(10)7(4-5)13(14)15/h2-4H,1H3", "smiles": "CS(=O)(=O)c1oc(nn1)c2ccc(Cl)c(c2)[N+](=O)[O-]"}, {"compound_id": 3250028, "pref_name": "4'-METHOXY-3-(TRIFLUOROMETHYL)BENZOPHENONE", "inchikey": "MJDGFIOMTNMZTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11F3O2/c1-20-13-7-5-10(6-8-13)14(19)11-3-2-4-12(9-11)15(16,17)18/h2-9H,1H3", "smiles": "O=C(C1=CC=C(OC)C=C1)C2=CC=CC(=C2)C(F)(F)F"}, {"compound_id": 3237691, "pref_name": "BENZAMIDE, N-(4-CHLORO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)-", "inchikey": "FNCVZYRPXOZNSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12ClNO3/c22-15-10-11-16(23-21(26)12-6-2-1-3-7-12)18-17(15)19(24)13-8-4-5-9-14(13)20(18)25/h1-11H,(H,23,26)", "smiles": "Clc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(=O)c2ccccc2)cc1"}, {"compound_id": 3457025, "pref_name": "N-(((2R,3S,4R,5R)-5-(4-AMINO-2-OXOPYRIMIDIN-1(2H)-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL)METHYL)-3-(1H-BENZO[D]IMIDAZOL-2-YL)PROPANAMIDE 2,2,2-TRIFLUOROACETATE", "inchikey": "OURNBUIIUSUSIA-NWZNOLOQSA-N", "inchi": "InChI=1S/C19H22N6O5.C2HF3O2/c20-13-7-8-25(19(29)24-13)18-17(28)16(27)12(30-18)9-21-15(26)6-5-14-22-10-3-1-2-4-11(10)23-14;3-2(4,5)1(6)7/h1-4,7-8,12,16-18,27-28H,5-6,9H2,(H,21,26)(H,22,23)(H2,20,24,29);(H,6,7)/t12-,16-,17-,18-;/m1./s1", "smiles": "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)CCc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O.OC(=O)C(F)(F)F"}, {"compound_id": 3230321, "pref_name": "HEPT-3-YN-1-OL", "inchikey": "PSWHODJVUOXHKA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-3,6-7H2,1H3", "smiles": "OCCC#CCCC"}, {"compound_id": 3239859, "pref_name": "TERT-BUTYL HYPOCHLORITE", "inchikey": "IXZDIALLLMRYOU-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9ClO/c1-4(2,3)6-5/h1-3H3", "smiles": "ClOC(C)(C)C"}, {"compound_id": 3202571, "pref_name": "N4-ACETYLSULFATHIAZOLE", "inchikey": "KXNXWINFSDKMHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)", "smiles": "c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O"}, {"compound_id": 3195228, "pref_name": "ISOBUTYL 4-(2,4-DICHLOROPHENOXY)BUTYRATE", "inchikey": "ASZGOMRWZJMION-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18Cl2O3/c1-10(2)9-19-14(17)4-3-7-18-13-6-5-11(15)8-12(13)16/h5-6,8,10H,3-4,7,9H2,1-2H3", "smiles": "O=C(OCC(C)C)CCCOC1=CC=C(Cl)C=C1Cl"}, {"compound_id": 3248798, "pref_name": "1-PHENYLPYRAZOLE", "inchikey": "WITMXBRCQWOZPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H", "smiles": "C1=CC=C(C=C1)N2C=CC=N2"}, {"compound_id": 3221406, "pref_name": "CHUANGXINMYCIN", "inchikey": "DKHFLDXCKWDVMF-UPONEAKYSA-N", "inchi": "InChI=1S/C12H11NO2S/c1-6-7-5-13-8-3-2-4-9(10(7)8)16-11(6)12(14)15/h2-6,11,13H,1H3,(H,14,15)/t6-,11+/m0/s1", "smiles": "C[C@H]1c2c[nH]c3c2c(ccc3)S[C@H]1C(=O)O"}, {"compound_id": 3241175, "pref_name": "PENTAGLYCEROL", "inchikey": "XVNPLOVSONLCBO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32O11/c16-1-11(2-17)23-8-13(5-20)24-9-14(6-21)25-10-15(7-22)26-12(3-18)4-19/h11-22H,1-10H2", "smiles": "OCC(OCC(OCC(OCC(OC(CO)CO)CO)CO)CO)CO"}, {"compound_id": 3220068, "pref_name": "SODIUM A-(3,5-DIBROMO-4-OXO-2,5-CYCLOHEXADIENYLIDENE)-A-(3,5-DIBROMO-4-HYDROXYPHENYL)TOLUENESULPHONATE", "inchikey": "TWKDJMRHSLWRFI-UHFFFAOYSA-M", "inchi": "InChI=1/C19H10Br4O5S.Na/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28;/h1-8,24H,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=C1C(Br)=CC(C=C1Br)=C(C2=CC(Br)=C(O)C(Br)=C2)C=3C=CC=CC3S(=O)(=O)[O-]"}, {"compound_id": 3218211, "pref_name": "3-ETHYL-2-[2-[(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]-5,6-DIMETHYLBENZOXAZOLIUM IODIDE", "inchikey": "OZPMNWSLSANVJN-UHFFFAOYSA-M", "inchi": "InChI=1/C25H29N2OS.HI/c1-6-19(16-25-27(8-3)20-11-9-10-12-23(20)29-25)15-24-26(7-2)21-13-17(4)18(5)14-22(21)28-24;/h9-16H,6-8H2,1-5H3;1H/q+1;/p-1", "smiles": "[I-].O1C=2C=C(C(=CC2[N+](=C1C=C(C=C3SC=4C=CC=CC4N3CC)CC)CC)C)C"}, {"compound_id": 3233231, "pref_name": "(E)-2-(3,3-DIMETHYLBICYCLO[2.2.1]HEPT-2-YLIDENE)ETHANOL", "inchikey": "JGDHOHFQJJATNG-BJMVGYQFSA-N", "inchi": "InChI=1/C11H18O/c1-11(2)9-4-3-8(7-9)10(11)5-6-12/h5,8-9,12H,3-4,6-7H2,1-2H3", "smiles": "CC1(C)C2CCC(C2)/C/1=CCO"}, {"compound_id": 3259710, "pref_name": "OCTANOIC ACID, 2-BUTYL-", "inchikey": "OARDBPIZDHVTCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)", "smiles": "CCCCCCC(CCCC)C(O)=O"}, {"compound_id": 3216078, "pref_name": "2-(2,4-DICHLOROPHENOXY)PYRIDINE", "inchikey": "HGUVEDKUWZLVAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7Cl2NO/c12-8-4-5-10(9(13)7-8)15-11-3-1-2-6-14-11/h1-7H", "smiles": "Clc1cc(Cl)c(Oc2ncccc2)cc1"}, {"compound_id": 2126529, "pref_name": "EBASTINE", "inchikey": "MJJALKDDGIKVBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3", "smiles": "CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1"}, {"compound_id": 3201417, "pref_name": "N-(2,2,2-TRICHLORO-1-HYDROXYETHYL)METHACRYLAMIDE", "inchikey": "HYIOVDDWOCTHOG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8Cl3NO2/c1-3(2)4(11)10-5(12)6(7,8)9/h5,12H,1H2,2H3,(H,10,11)", "smiles": "O=C(NC(O)C(Cl)(Cl)Cl)C(=C)C"}, {"compound_id": 3204703, "pref_name": "2-[[(4-CHLOROPHENYL)METHYLHYDRAZONO]METHYL]-1-ETHYL-3,3-DIMETHYL-3H-INDOLIUM CHLORIDE", "inchikey": "HNXRBBUGAWCNFV-UHFFFAOYSA-M", "inchi": "InChI=1/C20H23ClN3.ClH/c1-5-24-18-9-7-6-8-17(18)20(2,3)19(24)14-22-23(4)16-12-10-15(21)11-13-16;/h6-14H,5H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC1=CC=C(C=C1)N(N=CC2=[N+](C=3C=CC=CC3C2(C)C)CC)C"}, {"compound_id": 3198412, "pref_name": "[1R(1A,3A,4A,5A)]-4-METHYL-1-(1-METHYLETHYL)BICYCLO[3.1.0]HEXAN-3-OL", "inchikey": "DZVXRFMREAADPP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3", "smiles": "OC1CC2(CC2C1C)C(C)C"}, {"compound_id": 3255320, "pref_name": "9(OR 10)-CHLORO-2-(3-METHOXYPROPYL)BENZIMIDAZO[2,1-B]BENZO[LMN][3,8]PHENANTHROLINE-1,3,6(2H)-TRIONE", "inchikey": "GPMPHSWMRHTAJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16ClN3O4/c1-32-10-2-9-27-22(29)14-5-4-13-19-16(7-6-15(20(14)19)23(27)30)24(31)28-18-8-3-12(25)11-17(18)26-21(13)28/h3-8,11H,2,9-10H2,1H3", "smiles": "COCCCN1C(=O)c2ccc3C(=O)n4c5ccc(Cl)cc5nc4c6ccc(C1=O)c2c36"}, {"compound_id": 3255352, "pref_name": "2-[(3-AMINO-6-METHOXY-2-PYRIDYL)METHYLAMINO]ETHANOL DIHYDROCHLORIDE", "inchikey": "XJKLTTQVYKNLRL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15N3O2.2ClH/c1-12(5-6-13)9-7(10)3-4-8(11-9)14-2;;/h3-4,13H,5-6,10H2,1-2H3;2*1H", "smiles": "Cl.Cl.OCCN(C1=NC(OC)=CC=C1N)C"}, {"compound_id": 3208240, "pref_name": "NORMEPERIDINE", "inchikey": "QKHMFBKXTNQCTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO2/c1-2-17-13(16)14(8-10-15-11-9-14)12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3", "smiles": "CCOC(=O)C1(CCNCC1)C2=CC=CC=C2"}, {"compound_id": 3442847, "pref_name": "6-[N4-(4-ACETYLAMINO)BENZENE SULFONYL)PIPERAZINYL-N1-PROPYL]-5-METHYL-7-PHENYL-2,3-DIHYDRO-1H-1,4-DIAZEPINE", "inchikey": "MROOXTVBGLDOSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H35N5O3S/c1-21-26(27(29-15-14-28-21)23-7-4-3-5-8-23)9-6-16-31-17-19-32(20-18-31)36(34,35)25-12-10-24(11-13-25)30-22(2)33/h3-5,7-8,10-13,26H,6,9,14-20H2,1-2H3,(H,30,33)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CCCC3C(=NCCN=C3c4ccccc4)C)CC2"}, {"compound_id": 3227126, "pref_name": "NONYL (4-CHLORO-2-METHYLPHENOXY)ACETATE", "inchikey": 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"InChI=1S/C18H17ClF3O6P/c1-25-29(24,26-2)17(14-8-3-4-9-15(14)19)28-16(23)11-27-13-7-5-6-12(10-13)18(20,21)22/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(c1)C(F)(F)F)c2ccccc2Cl"}, {"compound_id": 3196168, "pref_name": "(Z)-2-[(3,4-DIHYDROXYPHENYL)METHYLENE]-6-HYDROXY-2H-BENZOFURAN-3-ONE", "inchikey": "RGNXWPVNPFAADO-NSIKDUERSA-N", "inchi": "InChI=1/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H", "smiles": "O=C1C(OC2=CC(O)=CC=C12)=CC3=CC=C(O)C(O)=C3"}, {"compound_id": 3247849, "pref_name": "C8 ALCOHOL, PREDOMINATELY LINEAR, 9 EO", "inchikey": "QGMRQQAQOZGPBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O10/c1-2-3-4-5-6-7-9-28-11-13-30-15-17-32-19-21-34-23-25-36-26-24-35-22-20-33-18-16-31-14-12-29-10-8-27/h27H,2-26H2,1H3", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3433333, "pref_name": "6-(2-FLUOROPHENYL)-3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": 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"InChI=1S/C13H25N3O/c1-2-3-4-5-6-7-8-9-10-16-11-12(17)15-13(16)14/h2-11H2,1H3,(H2,14,15,17)", "smiles": "CCCCCCCCCCN1CC(=O)N=C1N"}, {"compound_id": 3228818, "pref_name": "(+/-)-2-(5-METHYL-5-VINYLTETRAHYDROFURAN-2-YL)PROPIONALDEHYDE", "inchikey": "YPZQHCLBLRWNMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3", "smiles": "CC(C=O)C1CCC(C)(O1)C=C"}, {"compound_id": 3229161, "pref_name": "BENZAMIDE, N-4-PYRIDINYL- (9CI)", "inchikey": "PNWVOLKZHJEWQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O/c15-12(10-4-2-1-3-5-10)14-11-6-8-13-9-7-11/h1-9H,(H,13,14,15)", "smiles": "O=C(Nc1ccncc1)c1ccccc1"}, {"compound_id": 3445091, "pref_name": "MASAZINOFLAVANONE", "inchikey": "OLBAQTBUPDCRFE-DNQXCXABSA-N", "inchi": "InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)23-11-20(34)27-19(33)9-18(10-25(27)39-23)38-30-22(36)13-26-28(29(30)37)21(35)12-24(40-26)15-3-7-17(32)8-4-15/h1-10,13,23-24,31-33,36-37H,11-12H2/t23-,24-/m1/s1", "smiles": "Oc1ccc(cc1)[C@H]2CC(=O)c3c(O)cc(Oc4c(O)cc5O[C@H](CC(=O)c5c4O)c6ccc(O)cc6)cc3O2"}, {"compound_id": 3211444, "pref_name": "BENZENE, 1,3-DICHLORO-2-ISOCYANATO-", "inchikey": "HMVKMAMIRAVXAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H", "smiles": "Clc1cccc(Cl)c1N=C=O"}, {"compound_id": 3452884, "pref_name": "(E)-N-(4-ETHOXYPHENYL)CINNAMAMIDE", "inchikey": "RIFUMXPVIPANHG-MDWZMJQESA-N", "inchi": "InChI=1S/C17H17NO2/c1-2-20-16-11-9-15(10-12-16)18-17(19)13-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,18,19)/b13-8+", "smiles": "CCOc1ccc(NC(=O)\\C=C\\c2ccccc2)cc1"}, {"compound_id": 3260546, "pref_name": "1,4-BENZENEDIOL, 2-OCTYL-", "inchikey": "ZZXILYOBAFPJNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-12-11-13(15)9-10-14(12)16/h9-11,15-16H,2-8H2,1H3", "smiles": "CCCCCCCCc1c(O)ccc(O)c1"}, {"compound_id": 3430568, "pref_name": "PYRACLOSTROBIN", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3", "smiles": "CON(C(=O)OC)c1ccccc1COc2ccn(n2)c3ccc(Cl)cc3"}, {"compound_id": 3217464, "pref_name": "CARBUBARB", "inchikey": "ZWGPHQZXAPWKOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)", "smiles": "CCCCC1(CCOC(N)=O)C(=O)NC(=O)NC1=O"}, {"compound_id": 3205822, "pref_name": "PRESQUALENE PYROPHOSPHATE", "inchikey": "ATZKAUGGNMSCCY-VVFNRDJMSA-N", "inchi": "InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m1/s1", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(O)=O)[C@]1(C)CCC=C(C)CCC=C(C)C"}, {"compound_id": 3253228, "pref_name": "3-FLUORO-5,11-DIHYDRO-6H-DIBENZ[B,E]AZEPIN-6-ONE", "inchikey": "YQTZBLXJYKSQBS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10FNO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14(17)16-13(10)8-11/h1-6,8H,7H2,(H,16,17)", "smiles": "O=C1NC2=CC(F)=CC=C2CC=3C=CC=CC13"}, {"compound_id": 3435066, "pref_name": "N-(4-BROMOPHENYL)-2-HYDROXYCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "BESYCBQCEYIWNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16BrNO3S/c13-9-5-7-10(8-6-9)14-18(16,17)12-4-2-1-3-11(12)15/h5-8,11-12,14-15H,1-4H2", "smiles": "OC1CCCCC1S(=O)(=O)Nc2ccc(Br)cc2"}, {"compound_id": 3217112, "pref_name": "3,4,5-TRIFLUOROBENZALDEHYDE", "inchikey": "NLAVHUUABUFSIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F3O/c8-5-1-4(3-11)2-6(9)7(5)10/h1-3H", "smiles": "Fc1cc(C=O)cc(F)c1F"}, {"compound_id": 3433494, "pref_name": "(E)-2-ETHOXYETHYL 2-CYANO-3-((DIPROPOXYPHOSPHORYL)(PHENYL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "CDSURLZSCMAWKE-XUTLUUPISA-N", "inchi": "InChI=1S/C22H33N2O6PS/c1-5-13-29-31(26,30-14-6-2)20(18-11-9-8-10-12-18)24-21(32-4)19(17-23)22(25)28-16-15-27-7-3/h8-12,20,24H,5-7,13-16H2,1-4H3/b21-19+", "smiles": "CCCOP(=O)(OCCC)C(N\\C(=C(\\C#N)/C(=O)OCCOCC)\\SC)c1ccccc1"}, {"compound_id": 3224318, "pref_name": "4-HYDROXY-3-NITRO-2(1H)-QUINOLINONE", "inchikey": "WJMSDRDCPXAKIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O4/c12-8-5-3-1-2-4-6(5)10-9(13)7(8)11(14)15/h1-4,7H,(H,10,13)", "smiles": "OC1=C(C(=O)c2ccccc2N1)[N+]([O-])=O"}, {"compound_id": 3445979, "pref_name": "N'-(3-HYDROXYBENZYLIDENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "SXHLRCNKEPTUCZ-UDWIEESQSA-N", "inchi": "InChI=1S/C19H16N2O3/c22-16-8-3-5-14(11-16)12-20-21-19(23)13-24-18-10-4-7-15-6-1-2-9-17(15)18/h1-12,22H,13H2,(H,21,23)/b20-12+", "smiles": "Oc1cccc(\\C=N\\NC(=O)COc2cccc3ccccc23)c1"}, {"compound_id": 3456401, "pref_name": "HOMOAZADIRADIONE", "inchikey": "OOHAWVHDVDYZNN-YZSKNTCUSA-N", "inchi": "InChI=1S/C29H38O4/c1-18(30)33-25-15-24-26(2,3)16-20(31)9-12-28(24,5)23-10-13-27(4)21(19-11-14-32-17-19)7-8-22(27)29(23,25)6/h8-9,11-12,14,17,21,23-25H,7,10,13,15-16H2,1-6H3/t21-,23+,24-,25+,27-,28+,29-/m0/s1", "smiles": "CC(=O)O[C@@H]1C[C@H]2C(C)(C)CC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@]13C)c5cocc5"}, {"compound_id": 3232760, "pref_name": "2-PROPENOIC ACID, 3-(DIMETHYLAMINO)PROPYL ESTER", "inchikey": "UFQHFMGRRVQFNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO2/c1-4-8(10)11-7-5-6-9(2)3/h4H,1,5-7H2,2-3H3", "smiles": "CN(C)CCCOC(=O)C=C"}, {"compound_id": 3435142, "pref_name": "(5AS,8AR,9R)-9-(3,4,5-TRIMETHOXY-PHENYL)-5A,6,8A,9-TETRAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOLE-5,8-DIONE 5-OXIME", "inchikey": "ZHYFWOJSSHWJMP-FZOALXSDSA-N", "inchi": "InChI=1S/C22H21NO8/c1-26-16-4-10(5-17(27-2)21(16)28-3)18-11-6-14-15(31-9-30-14)7-12(11)20(23-25)13-8-29-22(24)19(13)18/h4-7,13,18-19,25H,8-9H2,1-3H3/b23-20+/t13-,18+,19-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)\\C(=N\\O)\\c4cc5OCOc5cc24"}, {"compound_id": 3196826, "pref_name": "4-PYRIDINEACETIC ACID", "inchikey": "PAEXAIBDCHBNDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c9-7(10)5-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)", "smiles": "C1=CN=CC=C1CC(=O)O"}, {"compound_id": 2318844, "pref_name": "BENZOIC ACID", "inchikey": "WPYMKLBDIGXBTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)", "smiles": "O=C(O)c1ccccc1"}, {"compound_id": 3213748, "pref_name": "1,1'-BIPHENYL, 2,2',3,3',4,4',5,5',6,6'-DECABROMO-", "inchikey": "AQPHBYQUCKHJLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12Br10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16", "smiles": "Brc1c(Br)c(Br)c(c(Br)c1Br)-c1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3222329, "pref_name": "4-[(2-CHLOROPHENYL)AZO]-N-(DIMETHYLPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "KRFJHMCNSBQWBK-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20ClN3O2/c1-15-8-7-13-21(16(15)2)27-25(31)19-14-17-9-3-4-10-18(17)23(24(19)30)29-28-22-12-6-5-11-20(22)26/h3-14,30H,1-2H3,(H,27,31)", "smiles": "O=C(NC1=CC=CC(=C1C)C)C2=CC=3C=CC=CC3C(N=NC=4C=CC=CC4Cl)=C2O"}, {"compound_id": 3256230, "pref_name": "4-AMINO-5-HYDROXY-3-[[4-[[[4-[(4-HYDROXY-8-SULPHO-1-NAPHTHYL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "BCXWQSXAZKUGBA-UHFFFAOYSA-N", "inchi": "InChI=1/C39H28N8O12S3/c40-35-33-22(20-32(62(57,58)59)37(38(33)49)47-43-24-5-2-1-3-6-24)19-31(61(54,55)56)36(35)46-44-25-11-9-21(10-12-25)39(50)41-23-13-15-26(16-14-23)42-45-28-17-18-29(48)27-7-4-8-30(34(27)28)60(51,52)53/h1-20,48-49H,40H2,(H,41,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)", "smiles": "O=C(NC1=CC=C(N=NC=2C=CC(O)=C3C=CC=C(C23)S(=O)(=O)O)C=C1)C4=CC=C(N=NC=5C(N)=C6C(O)=C(N=NC=7C=CC=CC7)C(=CC6=CC5S(=O)(=O)O)S(=O)(=O)O)C=C4"}, {"compound_id": 3252949, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(6-METHYL-4-OXO-2-PHENYLCHROMEN-3-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "HQLXUDIGPIDYSU-XTLXVGOWSA-N", "inchi": "InChI=1S/C22H20O9/c1-10-7-8-13-12(9-10)14(23)19(18(29-13)11-5-3-2-4-6-11)30-22-17(26)15(24)16(25)20(31-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1", "smiles": "Cc1ccc2c(c1)c(=O)c(c(c1ccccc1)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3237634, "pref_name": "3,6,9,12,15,18,21-HEPTAOXATRIACONTAN-1-OL", "inchikey": "VWMYPSGQOIOJFP-UHFFFAOYSA-N", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3451973, "pref_name": "N-(4-BROMOPHENYL)-2-(2-NITROBENZYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "DURODBNPDPDHDB-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H11BrN4O3/c15-11-5-7-12(8-6-11)17-14(20)18-16-9-10-3-1-2-4-13(10)19(21)22/h1-9H,(H2,17,18,20)/b16-9+", "smiles": "[O-][N+](=O)c1ccccc1\\C=N\\NC(=O)Nc2ccc(Br)cc2"}, {"compound_id": 3250309, "pref_name": "ALTECONAZOLE", "inchikey": "HUSJLAKLJPOCEL-IAGOWNOFSA-N", "inchi": "InChI=1S/C17H12Cl3N3O/c18-12-3-1-11(2-4-12)17(8-23-10-21-9-22-23)16(24-17)14-6-5-13(19)7-15(14)20/h1-7,9-10,16H,8H2/t16-,17-/m1/s1", "smiles": "Clc1ccc(cc1)[C@@]2(Cn3cncn3)O[C@@H]2c4ccc(Cl)cc4Cl"}, {"compound_id": 3198149, "pref_name": "4-[(4-NITROPHENYL)AZO]-2,5-XYLIDINE", "inchikey": "JKPNCURSUJVONG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N4O2/c1-9-8-14(10(2)7-13(9)15)17-16-11-3-5-12(6-4-11)18(19)20/h3-8H,15H2,1-2H3", "smiles": "O=N(=O)C1=CC=C(N=NC=2C=C(C(N)=CC2C)C)C=C1"}, {"compound_id": 3221128, "pref_name": "1-PHENYLPROPANE-1,2-DIOL", "inchikey": "MZQZXSHFWDHNOW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9-11H,1H3", "smiles": "OC(C=1C=CC=CC1)C(O)C"}, {"compound_id": 3450112, "pref_name": "1-(3-ISOBUTOXYPROPOXY)-4-PHENOXYBENZENE", "inchikey": "YTPCHPWJAWCIKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O3/c1-16(2)15-20-13-6-14-21-17-9-11-19(12-10-17)22-18-7-4-3-5-8-18/h3-5,7-12,16H,6,13-15H2,1-2H3", "smiles": "CC(C)COCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3449172, "pref_name": "1-ALLYL-2-ETHOXY-3-PROPOXYBENZENE", "inchikey": "TVOMAKOGTBURJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-8-12-9-7-10-13(16-11-5-2)14(12)15-6-3/h4,7,9-10H,1,5-6,8,11H2,2-3H3", "smiles": "CCCOc1cccc(CC=C)c1OCC"}, {"compound_id": 3208615, "pref_name": "ALTERNARIOL MONOMETHYL ETHER", "inchikey": "LCSDQFNUYFTXMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3", "smiles": "CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)OC)O"}, {"compound_id": 3215657, "pref_name": "BENZOIC ACID, 3-FLUORO-, ETHYL ESTER", "inchikey": "SMMIKBXLEWTSJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9FO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1cccc(F)c1"}, {"compound_id": 3439040, "pref_name": "1-{[(4-ACETYLSULFAMOYL)-PHENYLCARBAMOYL]-METHYL}-PYRIDINIUM CHLORIDE", "inchikey": "PTDJVJHCKPEHIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O4S.ClH/c1-12(19)17-23(21,22)14-7-5-13(6-8-14)16-15(20)11-18-9-3-2-4-10-18;/h2-10H,11H2,1H3,(H-,16,17,19,20);1H", "smiles": "[Cl-].CC(=O)NS(=O)(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1"}, {"compound_id": 3262082, "pref_name": "IMPROSAN", "inchikey": "DBIGHPPNXATHOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO6S2/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13/h9H,3-8H2,1-2H3", "smiles": "[Cl-].C[S](=O)(=O)OCCC[NH2+]CCCO[S](C)(=O)=O"}, {"compound_id": 3259524, "pref_name": "2-[(2E)-2-(NITROMETHYLIDENE)PYRROLIDIN-1-YL]ACETONITRILE", "inchikey": "UUBCVVUIZRGQQU-VOTSOKGWSA-N", "inchi": "InChI=1S/C7H9N3O2/c8-3-5-9-4-1-2-7(9)6-10(11)12/h6H,1-2,4-5H2/b7-6+", "smiles": "[O-][N+](=O)C=C1/CCCN1CC#N"}, {"compound_id": 3449552, "pref_name": "N-(1-(BICYCLO[2.2.1]HEPT-5-EN-2-YL)ETHYL)-2,2-DICHLORO-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "BUMUILXHVBMNLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23Cl2NO/c1-4-15(10(3)16(15,17)18)14(20)19-9(2)13-8-11-5-6-12(13)7-11/h5-6,9-13H,4,7-8H2,1-3H3,(H,19,20)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)C2CC3CC2C=C3"}, {"compound_id": 3214805, "pref_name": "ETHYL 2-BROMOOCTANOATE", "inchikey": "JIQJOKSCSVMZAN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19BrO2/c1-3-5-6-7-8-9(11)10(12)13-4-2/h9H,3-8H2,1-2H3", "smiles": "O=C(OCC)C(Br)CCCCCC"}, {"compound_id": 3243384, "pref_name": "OCTADECANOIC ACID, 2-[BIS(2-HYDROXYETHYL)AMINO]ETHYL ESTER", "inchikey": "FVIMRJIDRHUTQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)29-23-20-25(18-21-26)19-22-27/h26-27H,2-23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCN(CCO)CCO"}, {"compound_id": 3239942, "pref_name": "DIETHYL-4,4'-METHYLENEBIS(N-PHENYLCARBAMATE)", "inchikey": "AXHTZVWDOXONQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O4/c1-3-24-18(22)20-16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)21-19(23)25-4-2/h5-12H,3-4,13H2,1-2H3,(H,20,22)(H,21,23)", "smiles": "CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC)cc2)cc1"}, {"compound_id": 3201509, "pref_name": "25-AZACHOLESTEROL", "inchikey": "RZPPEFJMRVRCDD-XSLNCIIRSA-N", "inchi": "InChI=1S/C26H45NO/c1-18(7-6-16-27(4)5)22-10-11-23-21-9-8-19-17-20(28)12-14-25(19,2)24(21)13-15-26(22,23)3/h8,18,20-24,28H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1", "smiles": "C[C@H](CCCN(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3215565, "pref_name": "AR-E32 5-METHYLBENZ(A)ANTHRACENE", "inchikey": "NYTXDSVUTXAPTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14/c1-13-10-16-11-14-6-2-3-7-15(14)12-19(16)18-9-5-4-8-17(13)18/h2-12H,1H3", "smiles": "Cc1cc2cc3ccccc3cc2c4ccccc14"}, {"compound_id": 3237347, "pref_name": "(Z)-4-ETHYL-OCT-2-ENOIC ACID", "inchikey": "RTSYTZNKRVDRRT-FPLPWBNLSA-N", "inchi": "InChI=1/C10H18O2/c1-3-5-6-9(4-2)7-8-10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)", "smiles": "O=C(O)C=CC(CC)CCCC"}, {"compound_id": 3211023, "pref_name": "2-(2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHOXY)ETHYL TETRADECANOATE", "inchikey": "FEROEQVZBFYCBK-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCC(=O)OCCOCCOCCOCCO"}, {"compound_id": 2323826, "pref_name": "DERSIMELAGON", "inchikey": "MUNWOYRHJPWQNE-GMFUQMJFSA-N", "inchi": "InChI=1S/C36H45F4N3O5/c1-47-21-25-18-42(19-30(25)29-12-9-26(36(38,39)40)17-32(29)41-15-13-24(14-16-41)33(44)45)34(46)35(37)22-43(27-5-3-4-6-27)20-31(35)23-7-10-28(48-2)11-8-23/h7-12,17,24-25,27,30-31H,3-6,13-16,18-22H2,1-2H3,(H,44,45)/t25-,30+,31+,35+/m1/s1", "smiles": "COC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1"}, {"compound_id": 3452107, "pref_name": "2-(3-(4-CHLOROPHENYL)-1H-PYRAZOL-4-YL)-3-(3-MERCAPTO-5-((NAPHTHALEN-2-YLOXY)METHYL)-4H-1,2,4-TRIAZOL-4-YL)THIAZOLIDIN-4-ONE", "inchikey": "SERBKYLAADAZQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19ClN6O2S2/c26-18-8-5-16(6-9-18)23-20(12-27-29-23)24-32(22(33)14-36-24)31-21(28-30-25(31)35)13-34-19-10-7-15-3-1-2-4-17(15)11-19/h1-12,24H,13-14H2,(H,27,29)(H,30,35)", "smiles": "Sc1nnc(COc2ccc3ccccc3c2)n1N4C(SCC4=O)c5c[nH]nc5c6ccc(Cl)cc6"}, {"compound_id": 3256645, "pref_name": "2,3,4,13-TETRAHYDROINDOLO[2',3':3,4]PYRIDO[1,2-B]ISOQUINOLIN-5(1H)-ONE", "inchikey": "DXBKHLCWCLNLMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O/c22-19-13-6-2-1-5-12(13)11-17-18-15(9-10-21(17)19)14-7-3-4-8-16(14)20-18/h3-4,7-11,20H,1-2,5-6H2", "smiles": "C1CCC2=C(C1)C=C3C4=C(C=CN3C2=O)C5=CC=CC=C5N4"}, {"compound_id": 3201321, "pref_name": "2H-3,1-BENZOXAZINE-2,4(1H)-DIONE", "inchikey": "TXJUTRJFNRYTHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)", "smiles": "O=c1[nH]c2ccccc2c(=O)o1"}, {"compound_id": 3432138, "pref_name": "SID17410904 ", "inchikey": "XJIPBORERCFIIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N4O4/c18-16(19)9-3-1-8(2-4-9)13-14-11-6-5-10(17(20)21)7-12(11)15-13/h1-7H,(H,14,15)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nc3cc(ccc3[nH]2)[N+](=O)[O-]"}, {"compound_id": 3444355, "pref_name": "(E)-N-(2-CHLOROBENZYLEDENE)-4-BROMOBENZENAMINE", "inchikey": "WVTOIXOAFYERPY-CXUHLZMHSA-N", "inchi": "InChI=1S/C13H9BrClN/c14-11-5-7-12(8-6-11)16-9-10-3-1-2-4-13(10)15/h1-9H/b16-9+", "smiles": "Clc1ccccc1\\C=N\\c2ccc(Br)cc2"}, {"compound_id": 3215313, "pref_name": "N-L-<U+03B3>-GLUTAMYL-L-TYROSINE", "inchikey": "VVLXCWVSSLFQDS-QWRGUYRKSA-N", "inchi": "InChI=1/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)", "smiles": "O=C(O)C(N)CCC(=O)NC(C(=O)O)CC1=CC=C(O)C=C1"}, {"compound_id": 2127186, "pref_name": "LEVOCABASTINE", "inchikey": "ZCGOMHNNNFPNMX-KYTRFIICSA-N", "inchi": "InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23-,25-,26-/m1/s1", "smiles": "C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1"}, {"compound_id": 3433556, "pref_name": "3-(M-TOLYLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "VHOQZEOADOFXDX-LVWGJNHUSA-N", "inchi": "InChI=1S/C23H34N4OS/c1-19-12-10-13-20(18-19)25-22-26-27-23(29-22)15-9-7-5-3-2-4-6-8-14-21(28)24-17-11-16-23/h10,12-13,18H,2-9,11,14-17H2,1H3,(H,24,28)/b25-22-", "smiles": "Cc1cccc(c1)\\N=C\\2/SC3(CCCCCCCCCCC(=O)NCCC3)N=N2"}, {"compound_id": 3451719, "pref_name": "2-(2-CHLORO-QUINOLINE-3-YL)-3-M-TOLYL-THIAZOLIDIN-4-ONE", "inchikey": "WGUKDNDGHSMYFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN2OS/c1-12-5-4-7-14(9-12)22-17(23)11-24-19(22)15-10-13-6-2-3-8-16(13)21-18(15)20/h2-10,19H,11H2,1H3", "smiles": "Cc1cccc(c1)N2C(SCC2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3437108, "pref_name": "2-(2-OXO-N-(5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)PROPANAMIDO)BENZOIC ACID", "inchikey": "AFQKLILHVZRHJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO4/c1-13(22)19(23)21(18-11-5-4-10-16(18)20(24)25)17-12-6-8-14-7-2-3-9-15(14)17/h4-6,8,10-12H,2-3,7,9H2,1H3,(H,24,25)", "smiles": "CC(=O)C(=O)N(c1cccc2CCCCc12)c3ccccc3C(=O)O"}, {"compound_id": 3430246, "pref_name": "2-(2-(3,4-DICHLOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "VPTZWHGPDDDVGL-NMWGTECJSA-N", "inchi": "InChI=1S/C19H17Cl2N3O2S/c1-24-14(10-18(25)22-12-3-6-15(26-2)7-4-12)11-27-19(24)23-13-5-8-16(20)17(21)9-13/h3-9,11H,10H2,1-2H3,(H,22,25)/b23-19-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(Cl)c(Cl)c3)\\N2C)cc1"}, {"compound_id": 3219510, "pref_name": "[S-(R*,R*)]-DIHYDRO-2,2,6-TRIMETHYL-6-(4-METHYL-3-CYCLOHEXEN-1-YL)-2H-PYRAN-3(4H)-ONE", "inchikey": "MJWZYBQLHJQQJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12H,6-10H2,1-4H3", "smiles": "O=C1CCC(OC1(C)C)(C)C2CC=C(C)CC2"}, {"compound_id": 3233954, "pref_name": "3,6-DIHYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID, SODIUM SALT", "inchikey": "RBOYAXSCIXMVOY-UHFFFAOYSA-M", "inchi": "InChI=1/C10H8O8S2.Na/c11-7-1-5-2-8(12)10(20(16,17)18)4-6(5)3-9(7)19(13,14)15;/h1-4,11-12H,(H,13,14,15)(H,16,17,18);/q;+1/p-1/rC10H7NaO8S2/c11-19-21(17,18)10-4-6-3-9(20(14,15)16)7(12)1-5(6)2-8(10)13/h1-4,12-13H,(H,14,15,16)", "smiles": "Oc1cc2cc(O)c(cc2cc1S(=O)(=O)O)S(=O)(=O)O[Na]"}, {"compound_id": 3207902, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 3-HYDROXY-4-[(2-METHYL-5-NITROPHENYL)AZO]-", "inchikey": "XGIFPIXDLFQMOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O5/c1-10-6-7-12(21(25)26)9-15(10)19-20-16-13-5-3-2-4-11(13)8-14(17(16)22)18(23)24/h2-9,19H,1H3,(H,23,24)/b20-16-", "smiles": "Cc1c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)O)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3249938, "pref_name": "13-(CYCLOPENT-2-ENYL)TRIDECANOIC ACID", "inchikey": "XMVQWNRDPAAMJB-UHFFFAOYSA-N", "inchi": "InChI=1/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)", "smiles": "O=C(O)CCCCCCCCCCCCC1C=CCC1"}, {"compound_id": 3248701, "pref_name": "BENZENAMINE, 2-(1-METHYLETHENYL)-", "inchikey": "HEDYZFYQYPWWCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c1-7(2)8-5-3-4-6-9(8)10/h3-6H,1,10H2,2H3", "smiles": "CC(=C)c1c(N)cccc1"}, {"compound_id": 3261070, "pref_name": "BISHEXANOYL PEROXIDE", "inchikey": "VLAGSAGYAIGJSU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O4/c1-3-5-7-9-11(13)15-16-12(14)10-8-6-4-2/h3-10H2,1-2H3", "smiles": "O=C(OOC(=O)CCCCC)CCCCC"}, {"compound_id": 3223381, "pref_name": "2-METHYLACRIDINE", "inchikey": "HVZWBVZEZZJOKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N/c1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)15-14/h2-9H,1H3", "smiles": "Cc1cc2cc3ccccc3nc2cc1"}, {"compound_id": 3251160, "pref_name": "4-METHYLHEXAN-3-OL", "inchikey": "NZPGYIBESMMUFU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O/c1-4-6(3)7(8)5-2/h6-8H,4-5H2,1-3H3", "smiles": "OC(CC)C(C)CC"}, {"compound_id": 3261276, "pref_name": "1,1-DIMETHOXY-3-PHENYLPROPANE", "inchikey": "PQAOFUQAZBGCQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-12-11(13-2)9-8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3", "smiles": "COC(CCc1ccccc1)OC"}, {"compound_id": 3215447, "pref_name": "ETOFAMIDE", "inchikey": "QTRALMGDQMIVFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20Cl2N2O5/c1-2-27-12-11-22(19(24)18(20)21)13-14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)23(25)26/h3-10,18H,2,11-13H2,1H3", "smiles": "CCOCCN(Cc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1)C(=O)C(Cl)Cl"}, {"compound_id": 3215365, "pref_name": "ETHYL 2-ACETYL-2-ALLYLPENT-4-ENE-1-OATE", "inchikey": "IOZNORWPBHWYBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O3/c1-5-8-12(9-6-2,10(4)13)11(14)15-7-3/h5-6H,1-2,7-9H2,3-4H3", "smiles": "CCOC(=O)C(CC=C)(CC=C)C(=O)C"}, {"compound_id": 3252335, "pref_name": "N-(1,3-DIMETHYLBUTYL)-N'-PHENYL-P-PHENYLENEDIAMINE", "inchikey": "ZZMVLMVFYMGSMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3", "smiles": "CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3237331, "pref_name": "1,3-DITHIANE, 1,1,3,3-TETRAOXIDE", "inchikey": "YIMCEGNLWJUWNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O4S2/c5-9(6)2-1-3-10(7,8)4-9/h1-4H2", "smiles": "O=S1(=O)CCCS(=O)(=O)C1"}, {"compound_id": 3456385, "pref_name": "CEDRELONEMETHYL ETHER", "inchikey": "JSXREPOGPQNLPV-UQIKSLRPSA-N", "inchi": "InChI=1S/C27H32O5/c1-23(2)18(28)8-10-24(3)17-7-11-25(4)16(15-9-12-31-14-15)13-19-27(25,32-19)26(17,5)22(29)20(30-6)21(23)24/h8-10,12,14,16-17,19H,7,11,13H2,1-6H3/t16-,17+,19+,24+,25-,26-,27+/m0/s1", "smiles": "COC1=C2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45[C@]3(C)C1=O)c6cocc6"}, {"compound_id": 3258284, "pref_name": "N-CYANO-N-(HYDROXYMETHYL)GUANIDINIUM PHOSPHATE", "inchikey": "JLBRPHOPZPIIDH-UHFFFAOYSA-N", "inchi": "InChI=1/3C3H6N4O.H3O4P/c3*4-1-7(2-8)3(5)6;1-5(2,3)4/h3*8H,2H2,(H3,5,6);(H3,1,2,3,4)", "smiles": "NC(=N)[NH+](CO)C#N.NC(=N)[NH+](CO)C#N.NC(=N)[NH+](CO)C#N.[O-]P(=O)([O-])[O-]"}, {"compound_id": 3210795, "pref_name": "2-(HYDROXYMETHYL)-2-(((1-OXOHEXADECYL)OXY)METHYL)PROPANE-1,3-DIYL DIPALMITATE", "inchikey": "DJZZLZQPOWWUAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H102O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-50(55)58-47-53(46-54,48-59-51(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)49-60-52(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54H,4-49H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3450550, "pref_name": "METHYL 2-CYCLOPENTYL-2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)ACETATE", "inchikey": "NUKJZMVIWVDMHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N4O5S/c1-4-18(5-2)15(21)19-10-16-14(17-19)25(22,23)12(13(20)24-3)11-8-6-7-9-11/h10-12H,4-9H2,1-3H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(C2CCCC2)C(=O)OC"}, {"compound_id": 3235068, "pref_name": "(P-NITROBENZYL)TRIPHENYLPHOSPHONIUM BROMIDE", "inchikey": "IPJPTPFIJLFWLP-UHFFFAOYSA-M", "inchi": "InChI=1/C25H21NO2P.BrH/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-19H,20H2;1H/q+1;/p-1", "smiles": "[Br-].O=[N+]([O-])C1=CC=C(C=C1)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4"}, {"compound_id": 3203393, "pref_name": "CP-105696", "inchikey": "KMNLXCBYBKHKSK-BKMJKUGQSA-N", "inchi": "InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)/t22-,26+/m0/s1", "smiles": "C1CCC(C1)(C2=CC3=C(C=C2)C(C(CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O"}, {"compound_id": 3197502, "pref_name": "OCTYL (9Z,12Z)-OCTADECA-9,12-DIENOATE", "inchikey": "WFMGDEZKUZALGX-HDXUUTQWSA-N", "inchi": "InChI=1/C26H48O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h11-12,14-15H,3-10,13,16-25H2,1-2H3", "smiles": "O=C(OCCCCCCCC)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3230360, "pref_name": "ALPHA,ALPHA'-DICHLORO-P-XYLENE", "inchikey": "ZZHIDJWUJRKHGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6H2", "smiles": "ClCc1ccc(CCl)cc1"}, {"compound_id": 3207820, "pref_name": "3-[(4-AMINO-2-METHOXYPHENYL)AZO]-4-HYDROXY-6-[(3-SULPHOPHENYL)AMINO]NAPHTHALENE-2-SULPHONIC ACID, SODIUM SALT", "inchikey": "ODPQNABXKLMYGC-CYYJNZCTSA-N", "inchi": "InChI=1S/C23H20N4O8S2/c1-35-20-10-14(24)6-8-19(20)26-27-22-21(37(32,33)34)9-13-5-7-16(12-18(13)23(22)28)25-15-3-2-4-17(11-15)36(29,30)31/h2-12,22,25H,24H2,1H3,(H,29,30,31)(H,32,33,34)/b27-26+", "smiles": "[Na+].[Na+].COc1cc(N)ccc1NN=C/2C(=O)c3cc(Nc4cccc(c4)[S]([O-])(=O)=O)ccc3C=C2[S]([O-])(=O)=O"}, {"compound_id": 3444501, "pref_name": "3-(3,4-DIHYDROXYPHENYL)-N-(5-(N-PHENYLSULFAMOYL)NAPHTHALEN-1-YL)ACRYLAMIDE", "inchikey": "AGRYROVEUZEKND-FYWRMAATSA-N", "inchi": "InChI=1S/C25H20N2O5S/c28-22-14-12-17(16-23(22)29)13-15-25(30)26-21-10-4-9-20-19(21)8-5-11-24(20)33(31,32)27-18-6-2-1-3-7-18/h1-16,27-29H,(H,26,30)/b15-13+", "smiles": "Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4ccccc4)cc1O"}, {"compound_id": 3253644, "pref_name": "2-(METHYLPHENYLAMINO)-2-OXOETHYL ACETATE", "inchikey": "FPIURKVYZFPGJO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO3/c1-9(13)15-8-11(14)12(2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3", "smiles": "O=C(OCC(=O)N(C=1C=CC=CC1)C)C"}, {"compound_id": 3253597, "pref_name": "4-(2-SUCCINIMIDOETHYLTHIO)PHENYL 4-GUANIDINOBENZOATE", "inchikey": "ILRQPCQIFIURTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O4S/c21-20(22)23-14-3-1-13(2-4-14)19(27)28-15-5-7-16(8-6-15)29-12-11-24-17(25)9-10-18(24)26/h1-8H,9-12H2,(H4,21,22,23)", "smiles": "NC(N)=Nc1ccc(cc1)C(=O)Oc2ccc(SCCN3C(=O)CCC3=O)cc2"}, {"compound_id": 3257730, "pref_name": "16-HYDROXY-17-METHOXY-6-PROP-1-EN-2-YL-2,7,20-TRIOXAPENTACYCLO[11.8.0.03,11.04,8.014,19]HENICOSA-3(11),4(8),9,14,16,18-HEXAEN-12-ONE", "inchikey": "LHFMQYZGKSJGFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20O6/c1-10(2)16-7-13-15(27-16)5-4-11-21(24)20-12-6-14(23)18(25-3)8-17(12)26-9-19(20)28-22(11)13/h4-6,8,16,19-20,23H,1,7,9H2,2-3H3", "smiles": "C=C(C)C1Cc2c(ccc3C(=O)C4c5cc(c(cc5OCC4Oc23)OC)O)O1"}, {"compound_id": 3229095, "pref_name": "3-CHLORO-7-HYDROXY-4-METHYL-2-BENZOPYRONE", "inchikey": "ODZHLDRQCZXQFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3", "smiles": "Cc1c(Cl)c(=O)oc2c1ccc(O)c2"}, {"compound_id": 3257036, "pref_name": "2,3,5,6-TETRACHLORONITROBENZENE", "inchikey": "XQTLDIFVVHJORV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H", "smiles": "[O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl"}, {"compound_id": 2124877, "pref_name": "PACLITAXEL", "inchikey": "RCINICONZNJXQF-MZXODVADSA-N", "inchi": "InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O"}, {"compound_id": 3200052, "pref_name": "DIETHYL ALLYLMALONATE", "inchikey": "GDWAYKGILJJNBB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3", "smiles": "O=C(OCC)C(C(=O)OCC)CC=C"}, {"compound_id": 3262325, "pref_name": "TETRASODIUM 4,4'-BIS[[4-[BIS(2-HYDROXYETHYL)AMINO]-6-[(3-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "FUFMEQTUGKXEQF-YZNHWISSSA-J", "inchi": "InChI=1/C40H44N12O16S4.4Na/c53-17-13-51(14-18-54)39-47-35(41-27-3-1-5-31(21-27)69(57,58)59)45-37(49-39)43-29-11-9-25(33(23-29)71(63,64)65)7-8-26-10-12-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(15-19-55)16-20-56)42-28-4-2-6-32(22-28)70(60,61)62;;;;/h1-12,21-24,53-56H,13-20H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].OCCN(CCO)c1nc(Nc2cccc(c2)S(=O)(=O)[O-])nc(Nc3ccc(\\C=C\\c4ccc(Nc5nc(Nc6cccc(c6)S(=O)(=O)[O-])nc(n5)N(CCO)CCO)cc4S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-])n1"}, {"compound_id": 3212076, "pref_name": "2-AMINO-4-(TRIFLUOROMETHYL)BENZONITRILE", "inchikey": "IAIRNHIXDCZUCV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F3N2/c9-8(10,11)6-2-1-5(4-12)7(13)3-6/h1-3H,13H2", "smiles": "N#CC1=CC=C(C=C1N)C(F)(F)F"}, {"compound_id": 3235323, "pref_name": "QUINOLINE, 3-BROMO-", "inchikey": "ZGIKWINFUGEQEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H", "smiles": "Brc1cnc2ccccc2c1"}, {"compound_id": 3229862, "pref_name": "2,4-DB 2-BUTOXYETHYL ESTER", "inchikey": "IRLJKGHTPKJLFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22Cl2O4/c1-2-3-8-20-10-11-22-16(19)5-4-9-21-15-7-6-13(17)12-14(15)18/h6-7,12H,2-5,8-11H2,1H3", "smiles": "CCCCOCCOC(=O)CCCOc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3252031, "pref_name": "3-HEXYL-4-((R)-2-HYDROXYTRIDECYL)-2-OXETANONE, (3S,4S)-", "inchikey": "RSOUWOFYULUWNE-HKBOAZHASA-N", "inchi": "InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19-,20+,21+/m1/s1", "smiles": "CCCCCCCCCCC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC"}, {"compound_id": 3247426, "pref_name": "BIS[2-(DIMETHYLAMINO)ETHYL]ETHER", "inchikey": "GTEXIOINCJRBIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2O/c1-9(2)5-7-11-8-6-10(3)4/h5-8H2,1-4H3", "smiles": "CN(C)CCOCCN(C)C"}, {"compound_id": 3245363, "pref_name": "TULIPOSIDE B", "inchikey": "KVRQQFBSAHPTAB-FUYPYFFWSA-N", "inchi": "InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1", "smiles": "OCC(O)C(=C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3210814, "pref_name": "DINONYLPHENYL BIS(NONYLPHENYL) PHOSPHITE", "inchikey": "OZFFDSIESCRZEA-UHFFFAOYSA-N", "inchi": "InChI=1/C54H87O3P/c1-5-9-13-17-21-25-29-38-48-43-37-47-54(51(48)44-32-28-24-20-16-12-8-4)57-58(55-52-45-35-33-41-49(52)39-30-26-22-18-14-10-6-2)56-53-46-36-34-42-50(53)40-31-27-23-19-15-11-7-3/h33-37,41-43,45-47H,5-32,38-40,44H2,1-4H3", "smiles": "O(C=1C=CC=CC1CCCCCCCCC)P(OC=2C=CC=CC2CCCCCCCCC)OC3=CC=CC(=C3CCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3257656, "pref_name": "4-[(2-METHOXYPHENYL)AZO]-5-METHYL-O-ANISIDINE", "inchikey": "XUWZYYOJNWCEFC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17N3O2/c1-10-8-11(16)15(20-3)9-13(10)18-17-12-6-4-5-7-14(12)19-2/h4-9H,16H2,1-3H3", "smiles": "N(=NC=1C=C(OC)C(N)=CC1C)C=2C=CC=CC2OC"}, {"compound_id": 3237071, "pref_name": "1-BROMO-2,4-DIFLUOROBENZENE", "inchikey": "MGHBDQZXPCTTIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrF2/c7-5-2-1-4(8)3-6(5)9/h1-3H", "smiles": "Fc1ccc(Br)c(F)c1"}, {"compound_id": 3223406, "pref_name": "AMMELIDE", "inchikey": "YSKUZVBSHIWEFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)", "smiles": "Nc1nc(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3208951, "pref_name": "RIFAMYCIN, 4-O-(CARBOXYMETHYL)-1-DEOXY-1,4-DIHYDRO-4-HYDROXY-1-OXO-, ?-LACTONE", "inchikey": "WHLKDIFNJRFDCY-KDKXTHNWSA-N", "inchi": "InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-14,17,19-21,25,30-31,34,43-45H,15-16H2,1-9H3/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=CC5(OCC(=O)O5)c4c3C2=O)NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C"}, {"compound_id": 3250745, "pref_name": "ISOTRIDECYL DIHYDROGEN PHOSPHATE", "inchikey": "ASBWGYODEQCTNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H29O4P/c1-13(2)11-9-7-5-3-4-6-8-10-12-17-18(14,15)16/h13H,3-12H2,1-2H3,(H2,14,15,16)", "smiles": "O=P(O)(O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3440452, "pref_name": "(3-HYDROXY-2,5-DIMETHYL-3H-IMIDAZOL-4-YL)-(8-METHANESULFONYL-QUINOLIN-5-YL)-METHANONE", "inchikey": "NRIZWWCLSCCNDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O4S/c1-9-15(19(21)10(2)18-9)16(20)12-6-7-13(24(3,22)23)14-11(12)5-4-8-17-14/h4-8,21H,1-3H3", "smiles": "Cc1nc(C)n(O)c1C(=O)c2ccc(c3ncccc23)S(=O)(=O)C"}, {"compound_id": 3433444, "pref_name": "(5Z)-3-BENZYL-5-(2-CHLOROBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "CNRVHFDFIDMYFC-WJDWOHSUSA-N", "inchi": "InChI=1S/C18H13ClO2/c19-17-9-5-4-8-14(17)11-16-12-15(18(20)21-16)10-13-6-2-1-3-7-13/h1-9,11-12H,10H2/b16-11-", "smiles": "Clc1ccccc1\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3"}, {"compound_id": 2318612, "pref_name": "BAY-1217389", "inchikey": "WNEILUNVMHVMPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)", "smiles": "COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F"}, {"compound_id": 3215024, "pref_name": "4-METHOXY-A-(NITROMETHYL)BENZYL ALCOHOL", "inchikey": "KLESIDDCPSMIRB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO4/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13/h2-5,9,11H,6H2,1H3", "smiles": "O=[N+]([O-])CC(O)C1=CC=C(OC)C=C1"}, {"compound_id": 3198436, "pref_name": "2,3-NAPHTHALENEDICARBOXALDEHYDE", "inchikey": "ZIPLKLQPLOWLTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O2/c13-7-11-5-9-3-1-2-4-10(9)6-12(11)8-14/h1-8H", "smiles": "O=Cc1cc2ccccc2cc1C=O"}, {"compound_id": 3447206, "pref_name": "METHYL 1-[1-(3,5-DICHLOROPHENYL)-1-METHYLETHYL]-2,3-DIHYDRO-4-METHYL-2-OXO-3-PHENYL-1H-PYRROLE-3-CARBOXYLATE ", "inchikey": "LMLPVBKWBZSJGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21Cl2NO3/c1-14-13-25(21(2,3)16-10-17(23)12-18(24)11-16)19(26)22(14,20(27)28-4)15-8-6-5-7-9-15/h5-13H,1-4H3", "smiles": "COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C)c3ccccc3"}, {"compound_id": 3217839, "pref_name": "OXYPYRRONIUM BROMIDE", "inchikey": "SXGOKQARVJHRML-UHFFFAOYSA-M", "inchi": "InChI=1/C21H32NO3.BrH/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3,5-6,10-11,18-19,24H,4,7-9,12-16H2,1-2H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(OCC1CCC[N+]1(C)C)C(O)(C=2C=CC=CC2)C3CCCCC3"}, {"compound_id": 3227314, "pref_name": "DIMETHYLETHYLHEXADECYLAMMONIUM", "inchikey": "VCAVAURZPNANDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CC"}, {"compound_id": 3250242, "pref_name": "5-FLUORO-2'-DEOXYCYTIDINE", "inchikey": "IDYKCXHJJGMAEV-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1", "smiles": "Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F"}, {"compound_id": 3225478, "pref_name": "(1R,4S)-ISODIHYDROCARVONE", "inchikey": "AZOCECCLWFDTAP-BDAKNGLRSA-N", "inchi": "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1", "smiles": "C[C@@H]1CC[C@@H](CC1=O)C(C)=C"}, {"compound_id": 3457662, "pref_name": "N-(1,2-DIHYDRO-1,2-DIOXONAPHTHALEN-4-YL)ISOBUTYRAMIDE", "inchikey": "FUMAPJJNPSNFII-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO3/c1-8(2)14(18)15-11-7-12(16)13(17)10-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,15,18)", "smiles": "CC(C)C(=O)NC1=CC(=O)C(=O)c2ccccc12"}, {"compound_id": 3257508, "pref_name": "FORMAMIDINE, N,N-DIMETHYL-N-PHENYL-", "inchikey": "SRPCLECGIYMIMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2/c1-11(2)8-10-9-6-4-3-5-7-9/h3-8H,1-2H3", "smiles": "CN(C)C=Nc1ccccc1"}, {"compound_id": 3242148, "pref_name": "1-METHOXY-3-INDOLYLMETHYL-ALCOHOL", "inchikey": "AQEZKEWAYCAHAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-6,12H,7H2,1H3", "smiles": "COn1cc(CO)c2ccccc12"}, {"compound_id": 3230395, "pref_name": "ESTR-5-ENE-3,17-DIONE", "inchikey": "WELNRNVZXWUOGT-QXUSFIETSA-N", "inchi": "InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,13-16H,3-10H2,1H3", "smiles": "O=C1CC2=CCC3C(CCC4(C(=O)CCC34)C)C2CC1"}, {"compound_id": 3207385, "pref_name": "5-(4-FLUOROPHENYL)-3-(METHYLSULFANYL)-1H-PYRAZOLE", "inchikey": "ZDFTZMJWTJLPRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9FN2S/c1-14-10-6-9(12-13-10)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)", "smiles": "CSC1=NNC(=C1)C2=CC=C(C=C2)F"}, {"compound_id": 3200099, "pref_name": "1,2,3,4,4A,5,8,8A-OCTAHYDRO-2-METHYL-1,4:5,8-DIMETHANONAPHTHALENE", "inchikey": "FMZITCJWMYHQFG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18/c1-7-4-10-6-11(7)13-9-3-2-8(5-9)12(10)13/h2-3,7-13H,4-6H2,1H3", "smiles": "C1=CC2CC1C3C4CC(C)C(C4)C23"}, {"compound_id": 3261712, "pref_name": "CROTONALDEHYDE", "inchikey": "MLUCVPSAIODCQM-IHWYPQMZSA-N", "inchi": "InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2-", "smiles": "CC=C/C=O"}, {"compound_id": 3443879, "pref_name": "1,2-DIHYDRO-6-(4-HYDROXY-5-ISOPROPYL-5-METHYLPHENYL)-4-(3,4,5-TRIMETHOXY PHENYL)-2-OXOPYRIDINE-3-CARBONITRILE", "inchikey": "ZMACARYKGLPEEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N2O5/c1-13(2)16-10-17(14(3)7-21(16)28)20-11-18(19(12-26)25(29)27-20)15-8-22(30-4)24(32-6)23(9-15)31-5/h7-11,13,28H,1-6H3,(H,27,29)", "smiles": "COc1cc(cc(OC)c1OC)C2=C(C#N)C(=O)NC(=C2)c3cc(C(C)C)c(O)cc3C"}, {"compound_id": 3237136, "pref_name": "5-CHLORO-2-(3-METHYL-4H-1,2,4-TRIAZOL-4-YL)BENZOPHENONE", "inchikey": "VUIFLGOWWHHEKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O/c1-11-19-18-10-20(11)15-8-7-13(17)9-14(15)16(21)12-5-3-2-4-6-12/h2-10H,1H3", "smiles": "Cc1nncn1c1c(cc(Cl)cc1)C(=O)c1ccccc1"}, {"compound_id": 3208599, "pref_name": "(E,Z)-TRIDECA-4,7-DIEN-1-YL ACETATE", "inchikey": "LELQZCNRZHLYFG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h7-8,10-11H,3-6,9,12-14H2,1-2H3", "smiles": "O=C(OCCCC=CCC=CCCCCC)C"}, {"compound_id": 2123790, "pref_name": "EDROPHONIUM CHLORIDE", "inchikey": "BXKDSDJJOVIHMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO.ClH/c1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-8H,4H2,1-3H3;1H", "smiles": "CC[N+](C)(C)c1cccc(O)c1.[Cl-]"}, {"compound_id": 3430206, "pref_name": "2-(2-(2,4-DIFLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-P-TOLYLACETAMIDE", "inchikey": "BRIKULTWAWUSQR-NMWGTECJSA-N", "inchi": "InChI=1S/C19H17F2N3OS/c1-12-3-6-14(7-4-12)22-18(25)10-15-11-26-19(24(15)2)23-17-8-5-13(20)9-16(17)21/h3-9,11H,10H2,1-2H3,(H,22,25)/b23-19-", "smiles": "CN1C(=CS/C/1=N\\c2ccc(F)cc2F)CC(=O)Nc3ccc(C)cc3"}, {"compound_id": 3432019, "pref_name": "AZEPANE", "inchikey": "ZSIQJIWKELUFRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2", "smiles": "C1CCCNCC1"}, {"compound_id": 3221184, "pref_name": "(2E)-3,4,4,5,5,6,6,7,7,8,8,8-DODECAFLUORO-2-OCTENOIC ACID", "inchikey": "BKOBFLVYTXYFQZ-OWOJBTEDSA-N", "inchi": "InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+", "smiles": "FC(F)(C(/F)=CC(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3455309, "pref_name": "2-((4-TERT-BUTYLPHENOXY)METHYL)-1-METHYL-5-NITRO-1H-BENZO[D]IMIDAZOLE", "inchikey": "KBFUDMYJJRCIRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O3/c1-19(2,3)13-5-8-15(9-6-13)25-12-18-20-16-11-14(22(23)24)7-10-17(16)21(18)4/h5-11H,12H2,1-4H3", "smiles": "Cn1c(COc2ccc(cc2)C(C)(C)C)nc3cc(ccc13)[N+](=O)[O-]"}, {"compound_id": 3449002, "pref_name": "1-BENZYL-3-(HYDROXY(O-TOLYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "TUPJHXUXMMXCQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO2/c1-15-8-5-6-11-17(15)19(22)18-12-7-13-21(20(18)23)14-16-9-3-2-4-10-16/h2-6,8-11,18-19,22H,7,12-14H2,1H3", "smiles": "Cc1ccccc1C(O)C2CCCN(Cc3ccccc3)C2=O"}, {"compound_id": 3429737, "pref_name": "ISOFERULIC ACID", "inchikey": "QURCVMIEKCOAJU-HWKANZROSA-N", "inchi": "InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+", "smiles": "COc1ccc(\\C=C\\C(=O)O)cc1O"}, {"compound_id": 3254493, "pref_name": "3,7-DIMETHYL-2,6-OCTADIENYL 3-METHYLCROTONATE", "inchikey": "SSTYFRKINRGOEX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,11H,6,8,10H2,1-5H3", "smiles": "O=C(OCC=C(C)CCC=C(C)C)C=C(C)C"}, {"compound_id": 3196034, "pref_name": "1,2,3,4-TETRAHYDRO-4,4-DIMETHYLNAPHTHALENE-1-CARBONITRILE", "inchikey": "KVCDGRBBCSUPPR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15N/c1-13(2)8-7-10(9-14)11-5-3-4-6-12(11)13/h3-6,10H,7-8H2,1-2H3", "smiles": "N#CC1C=2C=CC=CC2C(C)(C)CC1"}, {"compound_id": 3199526, "pref_name": "COTARNINE", "inchikey": "PAPMYQLKLNRZIR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NO4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14/h5,12,14H,3-4,6H2,1-2H3", "smiles": "OC1C2=C(OC)C=3OCOC3C=C2CCN1C"}, {"compound_id": 3205546, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 13 EO", "inchikey": "VUPTYMMTPRXDSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H90O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-46-21-23-48-25-27-50-29-31-52-33-35-54-37-39-56-41-43-58-44-42-57-40-38-55-36-34-53-32-30-51-28-26-49-24-22-47-20-18-45/h45H,2-44H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3206991, "pref_name": "BROMPYRAZON", "inchikey": "ODNZLRLWXRXPOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2", "smiles": "C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Br"}, {"compound_id": 3196906, "pref_name": "MEBUTIZIDE", "inchikey": "KJLLKLRVCJAFRY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20ClN3O4S2/c1-4-7(2)8(3)13-16-10-5-9(14)11(22(15,18)19)6-12(10)23(20,21)17-13/h5-8,13,16-17H,4H2,1-3H3,(H2,15,18,19)", "smiles": "O=S(=O)(N)C=1C=C2C(=CC1Cl)NC(NS2(=O)=O)C(C)C(C)CC"}, {"compound_id": 3205381, "pref_name": "(1,1'-BIPHENYL)-3,4-DICARBOXYLIC ACID", "inchikey": "YYEWRNLQOAIQDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O4/c15-13(16)11-7-6-10(8-12(11)14(17)18)9-4-2-1-3-5-9/h1-8H,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1c(cc(cc1)c1ccccc1)C(=O)O"}, {"compound_id": 3249945, "pref_name": "N(SUP 1)-(2-HYDROXYETHYL)FLURAZEPAM", "inchikey": "FOCBRQQHNOKOJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)20-10-16(23)21(15)7-8-22/h1-6,9,22H,7-8,10H2", "smiles": "OCCN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1F"}, {"compound_id": 3209240, "pref_name": "TETRADECAN-3-ONE", "inchikey": "OCHYRSKMMMYUMI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h3-13H2,1-2H3", "smiles": "O=C(CC)CCCCCCCCCCC"}, {"compound_id": 3242502, "pref_name": "6-AZIDO-N-CYCLOPENTYL-N'-ETHYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "ANSCQLLLQHFOLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N8/c1-2-12-8-14-9(13-7-5-3-4-6-7)16-10(15-8)17-18-11/h7H,2-6H2,1H3,(H2,12,13,14,15,16)", "smiles": "CCNc1nc(NC2CCCC2)nc(N=[N+]=[N-])n1"}, {"compound_id": 3237585, "pref_name": "1-VINYLNAPHTHALENE", "inchikey": "IGGDKDTUCAWDAN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h2-9H,1H2", "smiles": "C=CC1=CC=CC=2C=CC=CC12"}, {"compound_id": 3453986, "pref_name": "S-5-[4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL]-6-FLUOROBENZOTHIAZOL-2-YL O-ETHYL CARBONOTHIOATE", "inchikey": "PUBIXGGWZWIVEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N4O3S2/c1-3-24-14(23)26-12-18-8-5-9(7(15)4-10(8)25-12)21-13(22)20(11(16)17)6(2)19-21/h4-5,11H,3H2,1-2H3", "smiles": "CCOC(=O)Sc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2s1"}, {"compound_id": 3251697, "pref_name": "ETHYNODIOL DIACETATE", "inchikey": "ONKUMRGIYFNPJW-KIEAKMPYSA-N", "inchi": "InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1", "smiles": "CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(OC(=O)C)C#C)[C@@H]3CCC2=C1"}, {"compound_id": 3451025, "pref_name": "3-((5-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-PHENYL-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "BLBPZLSMCFQIJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N6S/c1-11-7-8-13-14(9-11)20-15(19-13)10-24-17-22-21-16(23(17)18)12-5-3-2-4-6-12/h2-9H,10,18H2,1H3,(H,19,20)", "smiles": "Cc1ccc2[nH]c(CSc3nnc(c4ccccc4)n3N)nc2c1"}, {"compound_id": 3429982, "pref_name": "1-THIAZOL-2-YL-3-(2-O-TOLYL-ETHYL)-THIOUREA ", "inchikey": "VTSYVNSWDAGAAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3S2/c1-10-4-2-3-5-11(10)6-7-14-12(17)16-13-15-8-9-18-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,17)", "smiles": "Cc1ccccc1CCNC(=S)Nc2nccs2"}, {"compound_id": 2123449, "pref_name": "CHOLIC ACID", "inchikey": "BHQCQFFYRZLCQQ-OELDTZBJSA-N", "inchi": "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 2124554, "pref_name": "MANNITOL", "inchikey": "FBPFZTCFMRRESA-KVTDHHQDSA-N", "inchi": "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3438116, "pref_name": "N'-(4-HYDROXYBENZYLIDENE)HEXA-2,4-DIENEHYDRAZIDE", "inchikey": "GVKZMZHKDJSJMA-JAKAVUGVSA-N", "inchi": "InChI=1S/C13H14N2O2/c1-2-3-4-5-13(17)15-14-10-11-6-8-12(16)9-7-11/h2-10,16H,1H3,(H,15,17)/b3-2+,5-4+,14-10+", "smiles": "C\\C=C\\C=C\\C(=O)N\\N=C\\c1ccc(O)cc1"}, {"compound_id": 3245526, "pref_name": "2-(ACETYLAMINO)-5-(AMINOSULPHONYL)-4-CHLOROBENZOIC ACID", "inchikey": "YUHXSVUWDBFINU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN2O5S/c1-4(13)12-7-3-6(10)8(18(11,16)17)2-5(7)9(14)15/h2-3H,1H3,(H,12,13)(H,14,15)(H2,11,16,17)", "smiles": "CC(=O)Nc1cc(Cl)c(cc1C(=O)O)S(=O)(=O)N"}, {"compound_id": 3458845, "pref_name": "4-((2-(4-CHLOROPHENYL)-1H-BENZO[D]IMIDAZOL-1-YL)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "YKRSBELKZTXRCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17ClN4O3/c1-30-18-12-10-17(11-13-18)28-21(23(29)31-26-28)14-27-20-5-3-2-4-19(20)25-22(27)15-6-8-16(24)9-7-15/h2-13H,14H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5ccc(Cl)cc5"}, {"compound_id": 3201155, "pref_name": "(-)-(S)-NORNICOTINE", "inchikey": "MYKUKUCHPMASKF-VIFPVBQESA-N", "inchi": "InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2", "smiles": "C1CC(NC1)C2=CN=CC=C2"}, {"compound_id": 3218850, "pref_name": "BIS[(3,4-EPOXY-6-METHYLCYCLOHEXYL)METHYL] ADIPATE", "inchikey": "LMMDJMWIHPEQSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H34O6/c1-13-7-17-19(27-17)9-15(13)11-25-21(23)5-3-4-6-22(24)26-12-16-10-20-18(28-20)8-14(16)2/h13-20H,3-12H2,1-2H3", "smiles": "O=C(OCC1CC2OC2CC1C)CCCCC(=O)OCC3CC4OC4CC3C"}, {"compound_id": 3219280, "pref_name": "2,3,6-TRIS-O-(3-NITROPROPANOYL)HEXOPYRANOSE (COROLLIN)", "inchikey": "XQHIJIKPDBEMSE-WMNSZERYSA-N", "inchi": "InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(32-10(20)2-5-17(26)27)14(15(23)31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13+,14-,15+/m1/s1", "smiles": "C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O"}, {"compound_id": 3198053, "pref_name": "1-PENTENE, 3,3-DIMETHYL-", "inchikey": "TXBZITDWMURSEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14/c1-5-7(3,4)6-2/h5H,1,6H2,2-4H3", "smiles": "CCC(C)(C)C=C"}, {"compound_id": 3429414, "pref_name": "1,2-BIS(3,4-DICHLOROPHENYL)-5-HYDROXY-3-OXO-2,3-DIHYDRO-1HPYRAZOLE-4-CARBOXYLIC ACID P-TOLYLAMIDE ", "inchikey": "CHQRNDCPCWDOBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Cl4N3O3/c1-12-2-4-13(5-3-12)28-21(31)20-22(32)29(14-6-8-16(24)18(26)10-14)30(23(20)33)15-7-9-17(25)19(27)11-15/h2-11,32H,1H3,(H,28,31)", "smiles": "Cc1ccc(NC(=O)C2=C(O)N(N(C2=O)c3ccc(Cl)c(Cl)c3)c4ccc(Cl)c(Cl)c4)cc1"}, {"compound_id": 3441842, "pref_name": "ISOCARDOPATINE", "inchikey": "AJDPUENWMJCJEF-HDICACEKSA-N", "inchi": "InChI=1S/C24H16S4/c1-3-21(25-15-1)23-13-11-19(27-23)9-7-17-5-6-18(17)8-10-20-12-14-24(28-20)22-4-2-16-26-22/h1-4,11-18H,5-6H2/t17-,18+", "smiles": "C1C[C@@H](C#Cc2ccc(s2)c3cccs3)[C@H]1C#Cc4ccc(s4)c5cccs5"}, {"compound_id": 3225344, "pref_name": "(Z,Z)-TRIBUTYL(OCTADECA-9,12-DIENOYLOXY)STANNANE", "inchikey": "SFDCESVOFOYWTJ-YLLHCXABSA-M", "inchi": "InChI=1/C18H32O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3-4-2;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC30H58O2Sn/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30(31)32-33(27-10-6-2,28-11-7-3)29-12-8-4/h15-16,18-19H,5-14,17,20-29H2,1-4H3", "smiles": "O=C(O[Sn](CCCC)(CCCC)CCCC)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3250902, "pref_name": "1-[5-(PIPERIDIN-2-YL)-3,4-DIHYDROPYRIDIN-1(2H)-YL]ETHAN-1-ONE (AMMODENDRINE)", "inchikey": "APKLQIQRPUDADG-GFCCVEGCSA-N", "inchi": "InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/t12-/m1/s1", "smiles": "CC(=O)N1CCCC(=C1)[C@H]2CCCCN2"}, {"compound_id": 3447021, "pref_name": "2,2-DICHLORO-1-(2,2-DIMETHYLOXAZOLIDIN-3-YL)ETHANONE", "inchikey": "FOMHMPJALXOZGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11Cl2NO2/c1-7(2)10(3-4-12-7)6(11)5(8)9/h5H,3-4H2,1-2H3", "smiles": "CC1(C)OCCN1C(=O)C(Cl)Cl"}, {"compound_id": 3199378, "pref_name": "(3AR-(3AALPHA,4ALPHA(S*),5BETA,6AALPHA))-4-(2-BROMO-5-CYCLOHEXYL-3-HYDROXYPENT-1-ENYL)HEXAHYDRO-2-OXO-2H-CYCLOPENTA(B)FURAN-5-YL BENZOATE", "inchikey": "GDOVIZMRQCTYJJ-ZRSUWSELSA-N", "inchi": "InChI=1S/C25H31BrO5/c26-20(21(27)12-11-16-7-3-1-4-8-16)13-18-19-14-24(28)30-22(19)15-23(18)31-25(29)17-9-5-2-6-10-17/h2,5-6,9-10,13,16,18-19,21-23,27H,1,3-4,7-8,11-12,14-15H2/b20-13-/t18-,19-,21-,22+,23-/m1/s1", "smiles": "OC(CCC1CCCCC1)C(Br)=C[C@H]1[C@@H](C[C@@H]2OC(=O)C[C@H]12)OC(=O)C1=CC=CC=C1"}, {"compound_id": 3219403, "pref_name": "3-(P-(DIMETHYLAMINO)PHENYL)PROPANOL", "inchikey": "ODMQOXACKWYUNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h5-8,13H,3-4,9H2,1-2H3", "smiles": "CN(C)c1ccc(CCCO)cc1"}, {"compound_id": 3198032, "pref_name": "4-(BIS(2-HYDROXYETHYL)AMINO)-ALPHA,ALPHA-BIS(4-(DIMETHYLAMINO)PHENYL)-O-XYLENE-ALPHA-OL", "inchikey": "BMKWCIQXVJPDKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H37N3O3/c1-21-20-26(31(16-18-32)17-19-33)14-15-27(21)28(34,22-6-10-24(11-7-22)29(2)3)23-8-12-25(13-9-23)30(4)5/h6-15,20,32-34H,16-19H2,1-5H3", "smiles": "CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1c(C)cc(cc1)N(CCO)CCO"}, {"compound_id": 3193570, "pref_name": "2-PROPENOIC ACID, 3-(2-ETHOXYPHENYL)-, ETHYL ESTER", "inchikey": "WJRLRVSUBGIUGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c1-3-15-12-8-6-5-7-11(12)9-10-13(14)16-4-2/h5-10H,3-4H2,1-2H3/b10-9+", "smiles": "CCOC(=O)/C=C/c1c(OCC)cccc1"}, {"compound_id": 3225648, "pref_name": "SODIUM 6-AMINO-5-[[3-[(ETHYLPHENYLAMINO)SULPHONYL]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "XDCHHXDYGFRRJT-UHFFFAOYSA-M", "inchi": "InChI=1/C24H22N4O6S2.Na/c1-2-28(18-8-4-3-5-9-18)35(30,31)19-10-6-7-17(14-19)26-27-24-21(25)12-11-16-13-20(36(32,33)34)15-22(29)23(16)24;/h3-15,29H,2,25H2,1H3,(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC3=CC=CC(=C3)S(=O)(=O)N(C=4C=CC=CC4)CC)=C1"}, {"compound_id": 3194347, "pref_name": "BENZENE, 1-CHLORO-4-METHOXY-", "inchikey": "YRGAYAGBVIXNAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3", "smiles": "COc1ccc(Cl)cc1"}, {"compound_id": 3239846, "pref_name": "GS-7443", "inchikey": "MZRHTYDFTZJMLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O3/c1-7-10(6-13)12(15)9-5-3-2-4-8(9)11(7)14/h2-5,13H,6H2,1H3", "smiles": "Cc1c(CO)[n+]([O-])c2ccccc2[n+]1[O-]"}, {"compound_id": 3258580, "pref_name": "EPTIFIBATIDE", "inchikey": "CZKPOZZJODAYPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)", "smiles": "NC(N)=NCCCCC1NC(=O)CCSSCC(NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(O)=O)NC(=O)CNC1=O)C(N)=O"}, {"compound_id": 2324536, "pref_name": "CO-ZIDOCAPT", "inchikey": "SFIUYASDNWEYDB-HHQFNNIRSA-N", "inchi": "InChI=1S/C9H15NO3S.C7H8ClN3O4S2/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h6-7,14H,2-5H2,1H3,(H,12,13);1-2,10-11H,3H2,(H2,9,12,13)/t6-,7+;/m1./s1", "smiles": "C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O.NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O"}, {"compound_id": 2125768, "pref_name": "AMILORIDE", "inchikey": "XSDQTOBWRPYKKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)", "smiles": "N=C(N)NC(=O)c1nc(Cl)c(N)nc1N"}, {"compound_id": 3453009, "pref_name": "(R/S)1-[4-(4-BROMOPHENYL)PHTHALAZIN-1-YLTHIO]-3-(4-METHYLPIPERAZIN-1-YL)PROPAN-2-OL", "inchikey": "WBQYGZLHGZUXTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25BrN4OS/c1-26-10-12-27(13-11-26)14-18(28)15-29-22-20-5-3-2-4-19(20)21(24-25-22)16-6-8-17(23)9-7-16/h2-9,18,28H,10-15H2,1H3", "smiles": "CN1CCN(CC(O)CSc2nnc(c3ccc(Br)cc3)c4ccccc24)CC1"}, {"compound_id": 3459984, "pref_name": "(2Z,4Z)-N-(2-FLUOROPHENYL)-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "BOFHTOQNXXCUQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13FN4S/c1-11-5-4-6-12-9-13-10-20-23-18(24-17(13)22-16(11)12)21-15-8-3-2-7-14(15)19/h2-10H,1H3,(H,21,23)", "smiles": "Cc1cccc2cc3C=NN=C(Nc4ccccc4F)Sc3nc12"}, {"compound_id": 3195240, "pref_name": "ISONIAZID METHANESULFONATE", "inchikey": "GQZQCROBCYNTMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O4S/c11-7(6-1-3-8-4-2-6)10-9-5-15(12,13)14/h1-4,9H,5H2,(H,10,11)(H,12,13,14)", "smiles": "[O-]S(=O)(=O)CNNC(=O)c1ccncc1"}, {"compound_id": 3259990, "pref_name": "CYCLAMIRETIN A", "inchikey": "UBWMMEPLQFWYCH-GFRLSDCRSA-N", "smiles": "C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O)C)C=O"}, {"compound_id": 3455344, "pref_name": "2-CHLORO-N-(2,6-DIMETHYLPHENYL)-N-(1-O-TOLYLVINYL)ACETAMIDE", "inchikey": "MBHKQPKPSWJVDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO/c1-13-8-5-6-11-17(13)16(4)21(18(22)12-20)19-14(2)9-7-10-15(19)3/h5-11H,4,12H2,1-3H3", "smiles": "Cc1ccccc1C(=C)N(C(=O)CCl)c2c(C)cccc2C"}, {"compound_id": 3238653, "pref_name": "TRIS[4-(HEPTADECAFLUOROOCTYL)PHENYL]PHOSPHINE", "inchikey": "RTNPUWLBWXIECX-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H12F51P/c43-19(44,22(49,50)25(55,56)28(61,62)31(67,68)34(73,74)37(79,80)40(85,86)87)13-1-7-16(8-2-13)94(17-9-3-14(4-10-17)20(45,46)23(51,52)26(57,58)29(63,64)32(69,70)35(75,76)38(81,82)41(88,89)90)18-11-5-15(6-12-18)21(47,48)24(53,54)27(59,60)30(65,66)33(71,72)36(77,78)39(83,84)42(91,92)93/h1-12H", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C1)P(C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3205980, "pref_name": "1-HYDROXYLATE METHYLEUGENOL", "inchikey": "DFQDENBMPURIHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h4-7,9,12H,1H2,2-3H3", "smiles": "C=CC(c1ccc(c(c1)OC)OC)O"}, {"compound_id": 3451101, "pref_name": "3-(1-ISONICOTINOYL-3-(3-NITROPHENYL)-1H-PYRAZOL-5-YL)-2H-CHROMEN-2-ONE", "inchikey": "RLSITAOBYKRATH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14N4O5/c29-23(15-8-10-25-11-9-15)27-21(19-13-17-4-1-2-7-22(17)33-24(19)30)14-20(26-27)16-5-3-6-18(12-16)28(31)32/h1-14H", "smiles": "[O-][N+](=O)c1cccc(c1)c2cc(C3=Cc4ccccc4OC3=O)n(n2)C(=O)c5ccncc5"}, {"compound_id": 3432777, "pref_name": "2,4,8,10-TETRAMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE ", "inchikey": "AZSVNAWGILSLCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2/c1-12-5-14(3)18-16(7-12)9-20-11-21(18)10-17-8-13(2)6-15(4)19(17)20/h5-8H,9-11H2,1-4H3", "smiles": "Cc1cc(C)c2N3CN(Cc2c1)c4c(C)cc(C)cc4C3"}, {"compound_id": 3196194, "pref_name": "DIETHOXY(DIMETHYL)SILANE", "inchikey": "YYLGKUPAFFKGRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16O2Si/c1-5-7-9(3,4)8-6-2/h5-6H2,1-4H3", "smiles": "O(CC)[Si](OCC)(C)C"}, {"compound_id": 2127497, "pref_name": "NEBIVOLOL", "inchikey": "KOHIRBRYDXPAMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2", "smiles": "OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1"}, {"compound_id": 3260160, "pref_name": "LEAD SELENIDE", "inchikey": "KCGGDCHDBVLBAO-UHFFFAOYSA-N", "inchi": "InChI=1S/Pb.Se/q+2;-2", "smiles": "[Se--].[Pb++]"}, {"compound_id": 3451666, "pref_name": "(Z)-3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-(4-METHOXYBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "ZRXNRXJUXILQQX-YBEGLDIGSA-N", "inchi": "InChI=1S/C19H15N3O2S2/c1-24-13-8-6-12(7-9-13)10-16-18(23)22(19(25)26-16)11-17-20-14-4-2-3-5-15(14)21-17/h2-10H,11H2,1H3,(H,20,21)/b16-10-", "smiles": "COc1ccc(\\C=C\\2/SC(=S)N(Cc3nc4ccccc4[nH]3)C2=O)cc1"}, {"compound_id": 3198913, "pref_name": "5-(3',4'-DIHYDROXYPHENYL)-GAMMA-VALEROLACTONE", "inchikey": "ZNXXWTPQHVLMQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2", "smiles": "c1cc(c(cc1CC1CCC(=O)O1)O)O"}, {"compound_id": 3254235, "pref_name": "2-(2-PROPOXYETHOXY)ETHANOL", "inchikey": "DJCYDDALXPHSHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O3/c1-2-4-9-6-7-10-5-3-8/h8H,2-7H2,1H3", "smiles": "CCCOCCOCCO"}, {"compound_id": 3209960, "pref_name": "1-CHLORO-3-[3-(2,3-DIBROMOPROPOXY)-2-HYDROXYPROPOXY]PROPAN-2-OL", "inchikey": "CMAHSPOWIVRMTO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17Br2ClO4/c10-1-7(11)3-15-5-9(14)6-16-4-8(13)2-12/h7-9,13-14H,1-6H2", "smiles": "ClCC(O)COCC(O)COCC(Br)CBr"}, {"compound_id": 3252962, "pref_name": "9-OXONONANOIC ACID", "inchikey": "WLGDDELKYAWBBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)", "smiles": "OC(=O)CCCCCCCC=O"}, {"compound_id": 3437602, "pref_name": "2-[5-(2-AMINOPHENYL-(1,3,4-OXADIAZOL-2-YL]-BENZENAMINE", "inchikey": "WEQLMOBWMDHBIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O/c15-11-7-3-1-5-9(11)13-17-18-14(19-13)10-6-2-4-8-12(10)16/h1-8H,15-16H2", "smiles": "Nc1ccccc1c2oc(nn2)c3ccccc3N"}, {"compound_id": 2321681, "pref_name": "PRONETALOL", "inchikey": "HRSANNODOVBCST-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3", "smiles": "CC(C)NCC(O)c1ccc2ccccc2c1"}, {"compound_id": 2128037, "pref_name": "REVAMILAST", "inchikey": "IXQHNBONEVULTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H9Cl2F2N3O4/c19-10-6-25(27)7-11(20)15(10)24-17(26)8-1-2-13(29-18(21)22)16-14(8)9-5-23-4-3-12(9)28-16/h1-7,18H,(H,24,26)", "smiles": "O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2oc3ccncc3c12"}, {"compound_id": 3234574, "pref_name": "SODIUM 2,5-DIHYDROXY-4-(1-METHYLHEPTADECYL)BENZENESULPHONATE", "inchikey": "XMEZMPZIYXDDJI-UHFFFAOYSA-M", "inchi": "InChI=1/C24H42O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21-18-23(26)24(19-22(21)25)30(27,28)29;/h18-20,25-26H,3-17H2,1-2H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=C(O)C(=CC1O)C(C)CCCCCCCCCCCCCCCC"}, {"compound_id": 3250283, "pref_name": "ESCULIN", "inchikey": "XHCADAYNFIFUHF-TVKJYDDYSA-N", "inchi": "InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3224733, "pref_name": "1,1'-(HEXANE-1,6-DIYL)BIS(2-AMINO-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE)", "inchikey": "FDLNENRFEVFHQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N6O2/c13-11-15-9(19)7-17(11)5-3-1-2-4-6-18-8-10(20)16-12(18)14/h1-8H2,(H2,13,15,19)(H2,14,16,20)", "smiles": "NC1=NC(=O)CN1CCCCCCN1CC(=O)N=C1N"}, {"compound_id": 3253017, "pref_name": "(\u00b1)-1-BENZOYL-5-(1-PYRROLIDINYLCARBONYL)PYRROLIDIN-2-ONE", "inchikey": "UAJWPUQWJOYSIT-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18N2O3/c19-14-9-8-13(16(21)17-10-4-5-11-17)18(14)15(20)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2", "smiles": "O=C(C=1C=CC=CC1)N2C(=O)CCC2C(=O)N3CCCC3"}, {"compound_id": 3198480, "pref_name": "3-METHYL-4-((4-METHYLPHENYL)AMINO)-3H-DIBENZ(F,IJ)ISOQUINOLINE-2,7-DIONE", "inchikey": "OMYRGDPORQJIPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N2O2/c1-14-7-9-15(10-8-14)25-20-12-11-18-22-19(13-21(27)26(2)23(20)22)16-5-3-4-6-17(16)24(18)28/h3-13,25H,1-2H3", "smiles": "Cn1c(=O)cc2c3ccccc3c(=O)c3c2c1c(Nc1ccc(C)cc1)cc3"}, {"compound_id": 3450076, "pref_name": "5-[[4-(PHENYLACRYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "HBYGLMGQXJPSQP-DHZHZOJOSA-N", "inchi": "InChI=1S/C19H16N2O3S/c22-17(11-8-13-4-2-1-3-5-13)24-15-9-6-14(7-10-15)12-16-18(23)21-19(25)20-16/h1-11,16H,12H2,(H2,20,21,23,25)/b11-8+", "smiles": "O=C(Oc1ccc(CC2NC(=S)NC2=O)cc1)\\C=C\\c3ccccc3"}, {"compound_id": 3216840, "pref_name": "DISODIUM 4-AMINO-3-[[4'-[(2,4-DIAMINOPHENYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "NRNGJRUVOBAAQC-UHFFFAOYSA-L", "inchi": "InChI=1/C36H31N9O9S2.2Na/c1-53-28-14-19(8-11-26(28)42-41-25-13-10-22(37)18-24(25)38)20-9-12-27(29(15-20)54-2)43-44-34-30(55(47,48)49)16-21-17-31(56(50,51)52)35(36(46)32(21)33(34)39)45-40-23-6-4-3-5-7-23;;/h3-18,46H,37-39H2,1-2H3,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(C=C3OC)C=4C=CC(N=NC5=CC=C(N)C=C5N)=C(OC)C4)C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]"}, {"compound_id": 3249023, "pref_name": "BENZOIC ACID, 2-HYDROXY-5-[[4-[(2-THIAZOLYLAMINO)SULFONYL]PHENYL]AZO]- (9CI)", "inchikey": "DVKMREMMDPZDMA-VHEBQXMUSA-N", "inchi": "InChI=1S/C16H12N4O5S2/c21-14-6-3-11(9-13(14)15(22)23)19-18-10-1-4-12(5-2-10)27(24,25)20-16-17-7-8-26-16/h1-9,11H,(H,17,20)(H,22,23)/b19-18+", "smiles": "OC(=O)C1=C/C(C=CC1=O)=N/Nc2ccc(cc2)[S](=O)(=O)Nc3sccn3"}, {"compound_id": 3197840, "pref_name": "ALLYLBENZENE", "inchikey": "HJWLCRVIBGQPNF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2", "smiles": "C=CCC=1C=CC=CC1"}, {"compound_id": 3235782, "pref_name": "N-DODECYLACRYLAMIDE", "inchikey": "XQPVIMDDIXCFFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H29NO/c1-3-5-6-7-8-9-10-11-12-13-14-16-15(17)4-2/h4H,2-3,5-14H2,1H3,(H,16,17)", "smiles": "CCCCCCCCCCCCNC(=O)C=C"}, {"compound_id": 3458090, "pref_name": "2-(5-CHLORO-1-((DIETHYLAMINO)METHYL)-2-OXOINDOLIN-3-YLIDENE)-N-(4-CHLOROPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "OXNQNGJCSFHNJJ-HKOYGPOVSA-N", "inchi": "InChI=1S/C20H21Cl2N5OS/c1-3-26(4-2)12-27-17-10-7-14(22)11-16(17)18(19(27)28)24-25-20(29)23-15-8-5-13(21)6-9-15/h5-11H,3-4,12H2,1-2H3,(H2,23,25,29)/b24-18+", "smiles": "CCN(CC)CN1C(=O)\\C(=N\\NC(=S)Nc2ccc(Cl)cc2)\\c3cc(Cl)ccc13"}, {"compound_id": 3203239, "pref_name": "12-OXO-N-PHENYL-12H-PHTHALOPERINE-6-SULPHONAMIDE", "inchikey": "QUIYYCNIFZFAID-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H15N3O3S/c28-24-18-11-5-4-10-17(18)23-25-22-20(31(29,30)26-16-8-2-1-3-9-16)14-13-15-7-6-12-19(21(15)22)27(23)24/h1-14,26H", "smiles": "O=C1n2c(nc3c(ccc4c3c2ccc4)S(=O)(=O)Nc2ccccc2)c2ccccc12"}, {"compound_id": 3236996, "pref_name": "THIENODIHYDROPYRIDINIUM", "inchikey": "RLTCLQFOWWSHJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1", "smiles": "c1ccc(c(c1)CN1CCC2=[S+]C=CC2=C1)Cl"}, {"compound_id": 2127128, "pref_name": "LACTOSE MONOHYDRATE", "inchikey": "WSVLPVUVIUVCRA-ZVYOHNBTSA-N", "inchi": "InChI=1S/C12H22O11.H2O/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;/h3-20H,1-2H2;1H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+;/m1./s1", "smiles": "O.OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3222108, "pref_name": "FORMANILIDE", "inchikey": "DYDNPESBYVVLBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)", "smiles": "O=CNc1ccccc1"}, {"compound_id": 3227720, "pref_name": "GANGLERONE", "inchikey": "GRALFSQRIBJAHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33NO3/c1-7-21(8-2)13-16(5)17(6)24-20(22)18-9-11-19(12-10-18)23-14-15(3)4/h9-12,15-17H,7-8,13-14H2,1-6H3", "smiles": "[H+].[Cl-].CCN(CC)CC(C)C(C)OC(=O)c1ccc(OCC(C)C)cc1"}, {"compound_id": 3248244, "pref_name": "CYCLOPENTYL PROPIONATE", "inchikey": "MRKZAZMYXYSBDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-2-8(9)10-7-5-3-4-6-7/h7H,2-6H2,1H3", "smiles": "CCC(=O)OC1CCCC1"}, {"compound_id": 3217294, "pref_name": "CINNOPENTAZONE", "inchikey": "KATBVKFXGKGUFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O2/c1-2-3-5-13-18-21(25)23-15-19(16-10-6-4-7-11-16)17-12-8-9-14-20(17)24(23)22(18)26/h4,6-12,14-15,18H,2-3,5,13H2,1H3", "smiles": "CCCCCC1C(=O)N2C=C(c3ccccc3)c4ccccc4N2C1=O"}, {"compound_id": 3455420, "pref_name": "2-HEXYL-6-(HEXYLOXY)-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "FDPUNORFBIMAJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H41NO3/c1-3-5-7-10-14-21-23(25)20(19-24-15-11-9-12-16-24)18-22(27-21)26-17-13-8-6-4-2/h18,21-22H,3-17,19H2,1-2H3", "smiles": "CCCCCCOC1OC(CCCCCC)C(=O)C(=C1)CN2CCCCC2"}, {"compound_id": 3452451, "pref_name": "1-(6-NITRO-1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)-NAPHTHALEN-2-OL", "inchikey": "ZTNCOWCFWAEBDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O3/c1-20-15-10-12(21(23)24)7-8-14(15)19-18(20)17-13-5-3-2-4-11(13)6-9-16(17)22/h2-10,22H,1H3", "smiles": "Cn1c(nc2ccc(cc12)[N+](=O)[O-])c3c(O)ccc4ccccc34"}, {"compound_id": 3122955, "pref_name": "REMIBRUTINIB", "inchikey": "CUABMPOJOBCXJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)", "smiles": "C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C"}, {"compound_id": 3262363, "pref_name": "6-[1-[4-(2-AMINO-2-OXOETHYL)PHENOXY]-3-(PROPAN-2-YLAMINO)PROPAN-2-YL]OXY-3,5-DIHYDROXY-4-OXOOXANE-2-CARBOXYLIC ACID  (ATENOLOL MET 18 - 440)", "inchikey": "HSCSQUWLXJOBSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O9/c1-10(2)22-8-13(9-29-12-5-3-11(4-6-12)7-14(21)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h3-6,10,13,16-18,20,22,25-26H,7-9H2,1-2H3,(H2,21,23)(H,27,28)", "smiles": "O(c1ccc(CC(N)=O)cc1)CC(CNC(C)C)OC2OC(C(O)=O)C(O)C(C2O)=O"}, {"compound_id": 3195335, "pref_name": "DIBUTYL 2,2'-DITHIODIACETATE", "inchikey": "RUKRYLBUAIGWQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4S2/c1-3-5-7-15-11(13)9-17-18-10-12(14)16-8-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCOC(=O)CSSCC(=O)OCCCC"}, {"compound_id": 3203518, "pref_name": "CHOLESTA-1,4,6-TRIEN-3-ONE", "inchikey": "NIJCHQWGAFQPFT-GYKMGIIDSA-N", "inchi": "InChI=1/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,13,15,17-19,22-25H,6-8,11-12,14,16H2,1-5H3", "smiles": "O=C1C=CC2(C(C=CC3C2CCC4(C)C3CCC4C(C)CCCC(C)C)=C1)C"}, {"compound_id": 3239084, "pref_name": "3,4,5-TRIMETHOXYBENZOHYDRAZIDE", "inchikey": "KQXHMNUXNHQSOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O4/c1-14-7-4-6(10(13)12-11)5-8(15-2)9(7)16-3/h4-5H,11H2,1-3H3,(H,12,13)", "smiles": "COc1cc(cc(OC)c1OC)C(=O)NN"}, {"compound_id": 3448634, "pref_name": "(2-(3-CHLORO-4-FLUOROPHENYLIMINO)OXAZOLIDINE-4,4-DIYL)DIMETHANOL", "inchikey": "BLHMXDGTKKMIPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClFN2O3/c12-8-3-7(1-2-9(8)13)14-10-15-11(4-16,5-17)6-18-10/h1-3,16-17H,4-6H2,(H,14,15)", "smiles": "OCC1(CO)CO\\C(=N/c2ccc(F)c(Cl)c2)\\N1"}, {"compound_id": 3429424, "pref_name": "2-(2-(PYRIDIN-2-YLMETHYLENE)HYDRAZINYL)BENZO[D]OXAZOLE ", "inchikey": "CBTWTJWZPKFAKO-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H10N4O/c1-2-7-12-11(6-1)16-13(18-12)17-15-9-10-5-3-4-8-14-10/h1-9H,(H,16,17)/b15-9+", "smiles": "N(\\N=C\\c1ccccn1)c2oc3ccccc3n2"}, {"compound_id": 3453787, "pref_name": "N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)-N'-(METHOXYMETHOXY)FORMIMIDAMIDE", "inchikey": "UXEDEUDODIVQBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12Cl2N2O2/c1-3-4-10-11(13)5-9(6-12(10)14)15-7-16-18-8-17-2/h1,5-7H,4,8H2,2H3,(H,15,16)", "smiles": "COCO\\N=C\\Nc1cc(Cl)c(CC#C)c(Cl)c1"}, {"compound_id": 3437567, "pref_name": "5-((4-(DIMETHYLAMINO)-2-METHYLPHENYLAMINO)(HEPTAN-2-YL(4-NEOPENTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "IVEDLBLTDDBGQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H51N3O4/c1-11-12-13-14-25(3)38(23-27-17-15-26(16-18-27)22-34(4,5)6)31(30-32(39)41-35(7,8)42-33(30)40)36-29-20-19-28(37(9)10)21-24(29)2/h15-21,25,36H,11-14,22-23H2,1-10H3", "smiles": "CCCCCC(C)N(Cc1ccc(CC(C)(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3C)N(C)C"}, {"compound_id": 3256281, "pref_name": "4-[(2R)-2-AMINOPROPYL]PHENOL", "inchikey": "GIKNHHRFLCDOEU-SSDOTTSWSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m1/s1", "smiles": "C[C@H](Cc1ccc(cc1)O)N"}, {"compound_id": 2127406, "pref_name": "MK-6325", "inchikey": "BLFKRFGLQFYXDF-WAZRELCSSA-N", "inchi": "InChI=1S/C42H56N6O9S/c1-41(20-21-41)58(53,54)47-39(51)42-24-27(42)14-8-4-3-5-9-16-32-38(50)48-25-29(23-34(48)36(49)46-42)56-37-31(43-30-19-18-28(55-2)22-33(30)44-37)15-10-6-7-12-26-13-11-17-35(26)57-40(52)45-32/h8,14,18-19,22,26-27,29,32,34-35H,3-7,9-13,15-17,20-21,23-25H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/b14-8+/t26-,27-,29-,32+,34+,35-,42-/m1/s1", "smiles": "COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C/CCCCC[C@H](NC(=O)O[C@@H]4CCC[C@H]4CCCCC3)C(=O)N2C1"}, {"compound_id": 3444934, "pref_name": "4-(3-CYANO-2-(2,5-DIOXOPYRROLIDIN-1-YL)-4-(4-FLUOROPHENYL)-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDROQUINOLIN-1(4H)-YL)BENZENESULFONAMIDE", "inchikey": "FEVQKAKKXDUMIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25FN4O5S/c1-28(2)13-21-26(22(34)14-28)25(16-3-5-17(29)6-4-16)20(15-30)27(33-23(35)11-12-24(33)36)32(21)18-7-9-19(10-8-18)39(31,37)38/h3-10,25H,11-14H2,1-2H3,(H2,31,37,38)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C(=C(C#N)C2c3ccc(F)cc3)N4C(=O)CCC4=O)c5ccc(cc5)S(=O)(=O)N"}, {"compound_id": 3254495, "pref_name": "NICAFENINE", "inchikey": "XHMFPDMOPBXSDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClN4O3/c25-17-7-8-18-21(9-11-27-22(18)14-17)29-20-6-2-1-5-19(20)24(31)32-13-12-28-23(30)16-4-3-10-26-15-16/h1-11,14-15H,12-13H2,(H,27,29)(H,28,30)", "smiles": "Clc1ccc2c(Nc3ccccc3C(=O)OCCNC(=O)c4cccnc4)ccnc2c1"}, {"compound_id": 3447880, "pref_name": "VENTILOQUINONE E", "inchikey": "AIEBVACSHFUVDU-DTWKUNHWSA-N", "inchi": "InChI=1S/C18H20O6/c1-8-6-10-13(9(2)24-8)17(20)14-11(21-3)7-12(22-4)18(23-5)15(14)16(10)19/h7-9H,6H2,1-5H3/t8-,9+/m0/s1", "smiles": "COc1cc(OC)c2C(=O)C3=C(C[C@H](C)O[C@@H]3C)C(=O)c2c1OC"}, {"compound_id": 3256683, "pref_name": "MUSK", "inchikey": "NVIPUOMWGQAOIT-RQOWECAXSA-N", "inchi": "InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2-", "smiles": "O=C1CCCCCC=C/CCCCCCCCO1"}, {"compound_id": 3426682, "pref_name": "ISOBUTANOL", "inchikey": "ZXEKIIBDNHEJCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3", "smiles": "CC(C)CO"}, {"compound_id": 3441522, "pref_name": "6-(2-CHLOROPHENYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZIN-4(1H)-ONE", "inchikey": "JXNUYZPBHARKFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClN4OS/c12-7-3-1-2-4-8(7)14-11-15-9-6(5-13-16-9)10(17)18-11/h1-5H,(H2,13,14,15,16)", "smiles": "Clc1ccccc1NC2=Nc3[nH]ncc3C(=O)S2"}, {"compound_id": 3458289, "pref_name": "1-(2-FLUORO-4-METHOXYPHENYL)-3-(3,5-DIMETHOXYPHENYL)PROP-2-ENE-1-ONE", "inchikey": "QZZZOAZDAZUEDB-QPJJXVBHSA-N", "inchi": "InChI=1S/C18H17FO4/c1-21-13-5-6-16(17(19)11-13)18(20)7-4-12-8-14(22-2)10-15(9-12)23-3/h4-11H,1-3H3/b7-4+", "smiles": "COc1ccc(C(=O)\\C=C\\c2cc(OC)cc(OC)c2)c(F)c1"}, {"compound_id": 3256110, "pref_name": "2,5-CYCLOHEXADIENE-1,4-DIONE, 2-METHYL-5-(1-METHYLETHYL)-", "inchikey": "KEQHJBNSCLWCAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3", "smiles": "CC(C)C1=CC(=O)C(=CC1=O)C"}, {"compound_id": 3229319, "pref_name": "3,3-DIMETHYL-8,9-DINORBORNAN-2-YL BENZOATE", "inchikey": "CFCOHOJKZGUZDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H22O2/c1-16(2)13-9-10-17(3,11-13)15(16)19-14(18)12-7-5-4-6-8-12/h4-8,13,15H,9-11H2,1-3H3", "smiles": "O=C(OC1C(C)(C)C2CCC1(C)C2)C=3C=CC=CC3"}, {"compound_id": 2324184, "pref_name": "LAZERTINIB", "inchikey": "RRMJMHOQSALEJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34)", "smiles": "C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1"}, {"compound_id": 3225994, "pref_name": "RAC-RPR 127025", "inchikey": "YHMQXWQYGOPVLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN3O2/c15-11-10(14(16)20)13-9(19)4-2-6-18(13)12(11)8-3-1-5-17-7-8/h1,3,5,7,9,19H,2,4,6H2,(H2,16,20)", "smiles": "c1cc(cnc1)c1c(c(c2C(CCCn12)O)C(=N)O)Cl"}, {"compound_id": 3194904, "pref_name": "METHYL 2,2,4-TRICHLORO-3-OXOBUTYRATE", "inchikey": "IQTNMFRCFNHMHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5Cl3O3/c1-11-4(10)5(7,8)3(9)2-6/h2H2,1H3", "smiles": "COC(=O)C(Cl)(Cl)C(=O)CCl"}, {"compound_id": 3246043, "pref_name": "3,4-DIHYDRO-5,8-DIMETHOXYNAPHTHALEN-2(1H)-ONE", "inchikey": "KZNQBPNFLGQMQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-14-11-5-6-12(15-2)10-7-8(13)3-4-9(10)11/h5-6H,3-4,7H2,1-2H3", "smiles": "COc1c2CCC(=O)Cc2c(OC)cc1"}, {"compound_id": 2124218, "pref_name": "HYDROFLUMETHIAZIDE", "inchikey": "DMDGGSIALPNSEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)", "smiles": "NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O"}, {"compound_id": 3204448, "pref_name": "(Z)-3,7-DIMETHYLOCTA-3,6-DIENENITRILE", "inchikey": "LNWFHUTYUOYNBG-POHAHGRESA-N", "inchi": "InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5-6H,4,7H2,1-3H3", "smiles": "N#CCC(=CCC=C(C)C)C"}, {"compound_id": 3454007, "pref_name": "(R,R)(+)-2-(4-(5-CHLORO-3-FLUOROPYRIDIN-2-YLOXY)PHENOXY)PROPIONIC ACID 4-(1-METHOXYCARBONYLETHOXY)PHENYLESTER", "inchikey": "GBHOJOBXSZCZIY-HUUCEWRRSA-N", "inchi": "InChI=1S/C24H21ClFNO7/c1-14(23(28)30-3)31-17-6-10-20(11-7-17)34-24(29)15(2)32-18-4-8-19(9-5-18)33-22-21(26)12-16(25)13-27-22/h4-15H,1-3H3/t14-,15-/m1/s1", "smiles": "COC(=O)[C@@H](C)Oc1ccc(OC(=O)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2)cc1"}, {"compound_id": 3255866, "pref_name": "1,2-PROPANEDIOL, POLYMER WITH 1,1-METHYLENEBIS[ISOCYANATOBENZENE] AND METHYLOXIRANE", "inchikey": "MQHHVUSURHEZLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O2/c18-10-16-14-5-1-3-12(8-14)7-13-4-2-6-15(9-13)17-11-19/h1-6,8-9H,7H2", "smiles": "CC(O)CO.CC1CO1.O=C=Nc2cccc(Cc3cccc(c3)N=C=O)c2"}, {"compound_id": 3222165, "pref_name": "THIOCYANIC ACID, (4-NITROPHENYL)METHYL ESTER", "inchikey": "NUMYTLIHYKESKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2S/c9-6-13-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2", "smiles": "[O-][N+](=O)c1ccc(CSC#N)cc1"}, {"compound_id": 3203608, "pref_name": "4-ETHYL-2-UNDECYL-2-OXAZOLINE-4-METHANOL", "inchikey": "VBFBQEURBQANIX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H33NO2/c1-3-5-6-7-8-9-10-11-12-13-16-18-17(4-2,14-19)15-20-16/h19H,3-15H2,1-2H3", "smiles": "OCC1(N=C(OC1)CCCCCCCCCCC)CC"}, {"compound_id": 3236498, "pref_name": "FRONEPIDIL", "inchikey": "BFXRCMJRKTUNIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31NO2/c1-5-21(4,19-11-7-6-8-12-19)24-17-20(16-23-15-18(2)3)22-13-9-10-14-22/h1,6-8,11-12,18,20H,9-10,13-17H2,2-4H3", "smiles": "CC(C)COCC(COC(C)(C#C)c1ccccc1)N2CCCC2"}, {"compound_id": 3225602, "pref_name": "5-AMINO-8-((4-((4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO)-3-SULPHOPHENYL)AMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENEDISULPHONIC ACID", "inchikey": "YRNUPSNVSKOQIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14Cl2N6O11S3/c24-21-29-22(25)31-23(30-21)28-11-4-1-8(7-14(11)44(37,38)39)27-12-5-3-10(26)16-17(12)19(33)15-9(18(16)32)2-6-13(43(34,35)36)20(15)45(40,41)42/h1-7,27H,26H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,28,29,30,31)", "smiles": "NC1=C2C(=O)C3=C(C(=O)C2=C(NC2=CC(=C(NC4=NC(Cl)=NC(Cl)=N4)C=C2)S(O)(=O)=O)C=C1)C(=C(C=C3)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3216211, "pref_name": "METHYL 4-METHYL-2-OXO-3-PENTYLCYCLOPENT-3-ENECARBOXYLATE", "inchikey": "XIKAJEZWVZFXEF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O3/c1-4-5-6-7-10-9(2)8-11(12(10)14)13(15)16-3/h11H,4-8H2,1-3H3", "smiles": "O=C(OC)C1C(=O)C(=C(C)C1)CCCCC"}, {"compound_id": 3442453, "pref_name": "ETHYL 4-OXO-7-(TRIFLUOROMETHYL)-3-(2-(TRIFLUOROMETHYL)PHENYL)-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "ZYOLEEGNNSNGLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F6N5O3/c1-2-29-12(27)9-10(15(19,20)21)23-26-11(9)22-24-25(13(26)28)8-6-4-3-5-7(8)14(16,17)18/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1c2N=NN(C(=O)n2nc1C(F)(F)F)c3ccccc3C(F)(F)F"}, {"compound_id": 3254393, "pref_name": "4,4',6,6'-TETRABROMO-2'-HYDROXY[1,1'-BIPHENYL]-2-YL DIHYDROGEN PHOSPHATE", "inchikey": "GGGATFRVOBEKQO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H7Br4O5P/c13-5-1-7(15)11(9(17)3-5)12-8(16)2-6(14)4-10(12)21-22(18,19)20/h1-4,17H,(H2,18,19,20)", "smiles": "O=P(O)(O)OC1=CC(Br)=CC(Br)=C1C2=C(Br)C=C(Br)C=C2O"}, {"compound_id": 3200336, "pref_name": "BENZAMIDE, N,N-DIMETHYL-", "inchikey": "IMNDHOCGZLYMRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c1-10(2)9(11)8-6-4-3-5-7-8/h3-7H,1-2H3", "smiles": "CN(C)C(=O)c1ccccc1"}, {"compound_id": 3442889, "pref_name": "DI-O-(2-THIENOYL)ETHYLCURCUMIN", "inchikey": "OUSSCMZONPSGLV-UTLPMFLDSA-N", "inchi": "InChI=1S/C33H28O8S2/c1-3-38-28-19-22(11-15-26(28)40-32(36)30-7-5-17-42-30)9-13-24(34)21-25(35)14-10-23-12-16-27(29(20-23)39-4-2)41-33(37)31-8-6-18-43-31/h5-20H,3-4,21H2,1-2H3/b13-9+,14-10+", "smiles": "CCOc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)c3cccs3)c(OCC)c2)ccc1OC(=O)c4cccs4"}, {"compound_id": 3460756, "pref_name": "2-(2-(4-BENZOYLPIPERAZIN-1-YL)-4-PHENYLTHIAZOL-5-YL)-3-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "CHZSVWSJBXMIAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H27N5O2S/c40-32(25-14-6-2-7-15-25)37-20-22-38(23-21-37)34-36-29(24-12-4-1-5-13-24)30(42-34)31-35-28-19-11-10-18-27(28)33(41)39(31)26-16-8-3-9-17-26/h1-19H,20-23H2", "smiles": "O=C(N1CCN(CC1)c2nc(c3ccccc3)c(s2)C4=Nc5ccccc5C(=O)N4c6ccccc6)c7ccccc7"}, {"compound_id": 3443481, "pref_name": "MICROMELINE", "inchikey": "GCNGRDPCOLMSIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO2/c1-11(2)3-5-13-17(21)8-7-16-18(13)14-9-12(10-20)4-6-15(14)19-16/h3-4,6-10,19,21H,5H2,1-2H3", "smiles": "CC(=CCc1c(O)ccc2[nH]c3ccc(C=O)cc3c12)C"}, {"compound_id": 3227572, "pref_name": "BIS(2-HYDROXYETHYL)METHYL(1-(PERFLUORO-9-METHYLDECYL))-2-HYDROXYPROP-3-YLAMMONIUM IODIDE", "inchikey": "ACIXJWKFKMGNIK-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H19F23NO3/c1-43(2-4-44,3-5-45)7-8(46)6-9(20,21)11(23,24)13(27,28)15(31,32)17(35,36)16(33,34)14(29,30)12(25,26)10(22,18(37,38)39)19(40,41)42/h8,44-46H,2-7H2,1H3/q+1", "smiles": "[I-].C[N+](CCO)(CCO)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3253394, "pref_name": "3-(P-TOLYL)PROPIONIC ACID", "inchikey": "LDYGRLNSOKABMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)", "smiles": "Cc1ccc(CCC(=O)O)cc1"}, {"compound_id": 3433413, "pref_name": "3-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]PROPIONIC ACID 2-METHYLPROPYL ESTER", "inchikey": "MRCJXPZJIUWJCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30ClN5O4/c1-5-25(11-16-6-7-18(21)22-10-16)20-17(26(28)29)12-24(14-23(20)4)9-8-19(27)30-13-15(2)3/h6-7,10,15H,5,8-9,11-14H2,1-4H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCC(=O)OCC(C)C)CN2C)[N+](=O)[O-]"}, {"compound_id": 3252480, "pref_name": "SEC-BUTYL ACRYLATE", "inchikey": "RNOOHTVUSNIPCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-4-6(3)9-7(8)5-2/h5-6H,2,4H2,1,3H3", "smiles": "O=C(OC(C)CC)C=C"}, {"compound_id": 2319783, "pref_name": "DIFEMERINE HYDROCHLORIDE", "inchikey": "QRHDDSUGMIAILK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3.ClH/c1-19(2,15-21(3)4)24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17;/h5-14,23H,15H2,1-4H3;1H", "smiles": "CN(C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1.Cl"}, {"compound_id": 3450534, "pref_name": "4-(4-CHLOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "FOYQGNWWJGDTAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO/c15-12-7-5-10(6-8-12)14-13-4-2-1-3-11(13)9-17-16-14/h1-8H,9H2", "smiles": "Clc1ccc(cc1)C2=NOCc3ccccc23"}, {"compound_id": 3241765, "pref_name": "6,7-DMYDN&GT", "inchikey": "STGQXXNYKQCDKN-UUILKARUSA-N", "inchi": "InChI=1S/C18H25NO6/c1-4-12-9-11(2)17(3,22)16(21)24-10-13-5-7-19-8-6-14(18(13,19)23)25-15(12)20/h4-5,11,14,22-23H,6-10H2,1-3H3/b12-4+", "smiles": "C/C=C/1CC(C)C(C)(C(=O)OCC2=CCN3CCC(C23O)OC1=O)O"}, {"compound_id": 3460648, "pref_name": "3-CYCLOHEXYL-1H-ISOCHROMENE-1-THIONE", "inchikey": "YXZMXYOGNNBESL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16OS/c17-15-13-9-5-4-8-12(13)10-14(16-15)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2", "smiles": "S=C1OC(=Cc2ccccc12)C3CCCCC3"}, {"compound_id": 3209241, "pref_name": "MYRETH-3 MYRISTATE", "inchikey": "RHSNXMNVSLEULC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-28-29-33-30(31)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOCCOC(=O)CCCCCCCCCCCCC"}, {"compound_id": 2129825, "pref_name": "LACTIC ACID", "inchikey": "JVTAAEKCZFNVCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)", "smiles": "CC(O)C(=O)O"}, {"compound_id": 3443550, "pref_name": "(E)-3-TERT-BUTYL-5-(3,5-DIMETHOXYSTYRYL)BENZENE-1,2-DIOL", "inchikey": "KZMAGELAMICPQD-VOTSOKGWSA-N", "inchi": "InChI=1S/C20H24O4/c1-20(2,3)17-10-14(11-18(21)19(17)22)7-6-13-8-15(23-4)12-16(9-13)24-5/h6-12,21-22H,1-5H3/b7-6+", "smiles": "COc1cc(OC)cc(\\C=C\\c2cc(O)c(O)c(c2)C(C)(C)C)c1"}, {"compound_id": 3234496, "pref_name": "CARBAMIC ACID, METHYLENEBIS-, DIETHYL ESTER (9CI)", "inchikey": "QSPOJWMZYOMAEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O4/c1-3-12-6(10)8-5-9-7(11)13-4-2/h3-5H2,1-2H3,(H,8,10)(H,9,11)", "smiles": "CCOC(=O)NCNC(=O)OCC"}, {"compound_id": 3250824, "pref_name": "1-IODO-2,4-DINITROBENZENE", "inchikey": "FXMKXMJLXRTQSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3IN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H", "smiles": "[O-][N+](=O)c1ccc(I)c(c1)[N+](=O)[O-]"}, {"compound_id": 2318645, "pref_name": "CIANIDANOL", "inchikey": "PFTAWBLQPZVEMU-DZGCQCFKSA-N", "inchi": "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1", "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2"}, {"compound_id": 3229882, "pref_name": "1H-INDOL-3-OL, 5-BROMO-, ACETATE (ESTER)", "inchikey": "KFTGECHXNQBTNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrNO2/c1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h2-5,12H,1H3", "smiles": "CC(=O)Oc1c[nH]c2c1cc(Br)cc2"}, {"compound_id": 3261078, "pref_name": "ETHYL CYANOACETATE", "inchikey": "ZIUSEGSNTOUIPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3", "smiles": "CCOC(=O)CC#N"}, {"compound_id": 3200758, "pref_name": "D-NEOMENTHOL", "inchikey": "NOOLISFMXDJSKH-UTLUCORTSA-N", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O"}, {"compound_id": 3459756, "pref_name": "N-(4-(2-AMINO-5-((4-CHLOROPHENYL)DIAZENYL)THIAZOL-4-YL)PHENYL)BENZAMIDE", "inchikey": "GMLVNCISBUSZQU-BYYHNAKLSA-N", "inchi": "InChI=1S/C22H16ClN5OS/c23-16-8-12-18(13-9-16)27-28-21-19(26-22(24)30-21)14-6-10-17(11-7-14)25-20(29)15-4-2-1-3-5-15/h1-13H,(H2,24,26)(H,25,29)/b28-27+", "smiles": "Nc1nc(c2ccc(NC(=O)c3ccccc3)cc2)c(N=Nc4ccc(Cl)cc4)s1"}, {"compound_id": 3202919, "pref_name": "1,5-ANHYDRO-D-GLUCITOL", "inchikey": "MPCAJMNYNOGXPB-SLPGGIOYSA-N", "inchi": "InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1", "smiles": "OC1C(OCC(O)C1O)CO"}, {"compound_id": 3429501, "pref_name": "[(1S)-5-(3-{2-METHYL-4-[3-(TRIFLUOROMETHYL)-1,2,4-THIADIAZOL-5-YL]PHENOXY}PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "BRUFULPAONKCPM-INIZCTEOSA-N", "inchi": "InChI=1S/C24H23F3N2O4S/c1-14-11-17(22-28-23(29-34-22)24(25,26)27)5-8-20(14)33-10-2-9-32-18-6-7-19-15(12-18)3-4-16(19)13-21(30)31/h5-8,11-12,16H,2-4,9-10,13H2,1H3,(H,30,31)/t16-/m0/s1", "smiles": "Cc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(ns4)C(F)(F)F"}, {"compound_id": 3196867, "pref_name": "TRIMETHYLSILYL TRIFLUOROMETHANESULPHONATE", "inchikey": "FTVLMFQEYACZNP-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9F3O3SSi/c1-12(2,3)10-11(8,9)4(5,6)7/h1-3H3", "smiles": "O=S(=O)(O[Si](C)(C)C)C(F)(F)F"}, {"compound_id": 3237589, "pref_name": "3,3,4,4,5,5,5-HEPTAFLUOROPENT-1-ENE", "inchikey": "LQAPOTKKMIZDGP-UHFFFAOYSA-N", "inchi": "InChI=1/C5H3F7/c1-2-3(6,7)4(8,9)5(10,11)12/h2H,1H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C=C"}, {"compound_id": 3205073, "pref_name": "(4R-(4ALPHA,5ALPHA,6BETA,7BETA))-3,3'-((TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL)-BIS(METHYLENE))BIS(N-1H-BENZIMIDAZOL-2-YLBENZAMIDE)", "inchikey": "UWSVAGUSMAEUKO-QHQGJXSCSA-N", "inchi": "InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1", "smiles": "O=C(N=c1[nH]c2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)N=c4[nH]c5ccccc5[nH]4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1"}, {"compound_id": 3211811, "pref_name": "2,6-XYLENOL, 4-NITRO-", "inchikey": "FNORUNUDZNWQFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3", "smiles": "Cc1cc(cc(C)c1O)[N+](=O)[O-]"}, {"compound_id": 3205286, "pref_name": "2-[(1-METHYL-2-PHENOXYETHYL)AMINO]-1-[4-(PHENYLMETHOXY)PHENYL]PROPAN-1-ONE HYDROCHLORIDE", "inchikey": "VCJGIWCGPCCULN-UHFFFAOYSA-N", "inchi": "InChI=1/C25H27NO3.ClH/c1-19(17-28-23-11-7-4-8-12-23)26-20(2)25(27)22-13-15-24(16-14-22)29-18-21-9-5-3-6-10-21;/h3-16,19-20,26H,17-18H2,1-2H3;1H", "smiles": "Cl.O=C(C1=CC=C(OCC=2C=CC=CC2)C=C1)C(NC(C)COC=3C=CC=CC3)C"}, {"compound_id": 3193965, "pref_name": "BARIUM BIS[5-CHLORO-4-ETHYL-2-[(2-HYDROXY-1-NAPHTHYL)AZO]BENZENESULPHONATE]", "inchikey": "XUDYBFMSKKDOQA-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H15ClN2O4S.Ba/c2*1-2-11-9-15(17(10-14(11)19)26(23,24)25)20-21-18-13-6-4-3-5-12(13)7-8-16(18)22;/h2*3-10,22H,2H2,1H3,(H,23,24,25);/q;;+2/p-2", "smiles": "[Ba+2].O=S(=O)([O-])C1=CC(Cl)=C(C=C1N=NC2=C(O)C=CC=3C=CC=CC32)CC.O=S(=O)([O-])C1=CC(Cl)=C(C=C1N=NC2=C(O)C=CC=3C=CC=CC32)CC"}, {"compound_id": 3226493, "pref_name": "ACETALDEHYDE, (2-FURANYLTHIO)-", "inchikey": "GVJSZSKAOYMXAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2S/c7-3-5-9-6-2-1-4-8-6/h1-4H,5H2", "smiles": "O=CCSc1ccco1"}, {"compound_id": 3245096, "pref_name": "2-(NITROMETHYLENE)IMIDAZOLIDINE", "inchikey": "XDDKIEABPTZZTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N3O2/c8-7(9)3-4-5-1-2-6-4/h1-3H2,(H,5,6)", "smiles": "[O-][N+](=O)C=C1NCCN1"}, {"compound_id": 3211806, "pref_name": "2-BROMODODECANOIC ACID", "inchikey": "HXKXBCBZXXQPPD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15)", "smiles": "O=C(O)C(Br)CCCCCCCCCC"}, {"compound_id": 3449270, "pref_name": "2-(2,6-DIFLUOROPHENYL)-5-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "ZLDZSUZCSUJEQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11F2NO/c16-11-7-4-8-12(17)14(11)15-18-9-13(19-15)10-5-2-1-3-6-10/h1-8,13H,9H2", "smiles": "Fc1cccc(F)c1C2=NCC(O2)c3ccccc3"}, {"compound_id": 3447918, "pref_name": "5-METHOXY-2-(PYRIDIN-2-YL)BENZO[D]THIAZOLE", "inchikey": "UFPJZRHJGSFLKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2OS/c1-16-9-5-6-12-11(8-9)15-13(17-12)10-4-2-3-7-14-10/h2-8H,1H3", "smiles": "COc1ccc2sc(nc2c1)c3ccccn3"}, {"compound_id": 2320452, "pref_name": "METHYLPREDNISOLONE ACEPONATE", "inchikey": "DALKLAYLIPSCQL-YPYQNWSCSA-N", "inchi": "InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1", "smiles": "CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3231421, "pref_name": "BENZOBICYCLON", "inchikey": "VIXCLRUCUMWJFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3", "smiles": "CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C(C3CCC(C3)C2=O)SC4=CC=CC=C4)Cl"}, {"compound_id": 3427382, "pref_name": "2-(1-HYDROXY-ETHYL)-7-METHOXY-BENZOFURAN-4-CARBOXYLIC ACID (3,5-DICHLORO-PYRIDIN-4-YL)-AMIDE ", "inchikey": "VSLZRLVOASPJGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N2O4/c1-8(22)14-5-10-9(3-4-13(24-2)16(10)25-14)17(23)21-15-11(18)6-20-7-12(15)19/h3-8,22H,1-2H3,(H,20,21,23)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3cc(oc13)C(C)O"}, {"compound_id": 3443889, "pref_name": "N-OCTACOSANOIC ACID", "inchikey": "UTOPWMOLSKOLTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3437633, "pref_name": "1-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)-3-(2-OXOPYRROLIDIN-1-YL)PROPAN-2-YL ISOPROPYLCARBAMATE", "inchikey": "DQEPVGQCOGIVDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34N4O4/c1-17(2)23-22(28)30-18(16-26-10-6-9-21(26)27)15-24-11-13-25(14-12-24)19-7-4-5-8-20(19)29-3/h4-5,7-8,17-18H,6,9-16H2,1-3H3,(H,23,28)", "smiles": "COc1ccccc1N2CCN(CC(CN3CCCC3=O)OC(=O)NC(C)C)CC2"}, {"compound_id": 2127556, "pref_name": "NITRENDIPINE", "inchikey": "PVHUJELLJLJGLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1"}, {"compound_id": 3261888, "pref_name": "SODIUM 5-(1-NAPHTHYLAZO)-8-(PHENYLAMINO)NAPHTHALENESULPHONATE", "inchikey": "RFDUMAZSFNDRFC-UHFFFAOYSA-M", "inchi": "InChI=1/C26H19N3O3S.Na/c30-33(31,32)25-15-7-13-21-23(16-17-24(26(21)25)27-19-10-2-1-3-11-19)29-28-22-14-6-9-18-8-4-5-12-20(18)22;/h1-17,27H,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=CC2=C(N=NC3=CC=CC=4C=CC=CC34)C=CC(NC=5C=CC=CC5)=C21"}, {"compound_id": 3246303, "pref_name": "DISODIUM 4,4'-[(2,4-DIAMINO-1,3-PHENYLENE)BIS(AZO)]BIS[BENZENESULPHONATE]", "inchikey": "QUZGSNHKMPHMEI-UHFFFAOYSA-L", "inchi": "InChI=1/C18H16N6O6S2.2Na/c19-15-9-10-16(23-21-11-1-5-13(6-2-11)31(25,26)27)17(20)18(15)24-22-12-3-7-14(8-4-12)32(28,29)30;;/h1-10H,19-20H2,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N)C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])=C2N)C=C1"}, {"compound_id": 3247575, "pref_name": "METHYLCYCLOHEXADIENE", "inchikey": "QMFJIJFIHIDENY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3", "smiles": "CC1=CC=CCC1"}, {"compound_id": 3450367, "pref_name": "N-(4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "YJFHXBOCZREZQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F4NO2S/c14-12-7-6-9(8-11(12)13(15,16)17)18-21(19,20)10-4-2-1-3-5-10/h1-8,18H", "smiles": "Fc1ccc(NS(=O)(=O)c2ccccc2)cc1C(F)(F)F"}, {"compound_id": 3242615, "pref_name": "3,5,11,14,19-PENTAHYDROXYCARD-20(22)-ENOLIDE (SARMENTOLOGENIN)", "inchikey": "MLPFCOJXAGAUJR-AWGOJDDQSA-N", "inchi": "InChI=1S/C23H34O7/c1-20-10-17(26)19-16(3-6-22(28)9-14(25)2-5-21(19,22)12-24)23(20,29)7-4-15(20)13-8-18(27)30-11-13/h8,14-17,19,24-26,28-29H,2-7,9-12H2,1H3/t14-,15+,16+,17+,19+,20+,21-,22-,23?/m0/s1", "smiles": "C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O)O"}, {"compound_id": 3427426, "pref_name": "TRANS-5-BUTYL-2-(3-PHENYL-ALLYL)-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "VVEJSHYMBUICKN-FMIVXFBMSA-N", "inchi": "InChI=1S/C29H29N7O/c1-2-3-15-27-32-36(20-9-12-22-10-5-4-6-11-22)29(37)35(27)21-23-16-18-24(19-17-23)25-13-7-8-14-26(25)28-30-33-34-31-28/h4-14,16-19H,2-3,15,20-21H2,1H3,(H,30,31,33,34)/b12-9+", "smiles": "CCCCC1=NN(C\\C=C\\c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3236308, "pref_name": "1-((3-METHOXYPROPYL)AMINO)-4-(METHYLAMINO)ANTHRAQUINONE", "inchikey": "IUEBRWKNLMXYOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3/c1-20-14-8-9-15(21-10-5-11-24-2)17-16(14)18(22)12-6-3-4-7-13(12)19(17)23/h3-4,6-9,20-21H,5,10-11H2,1-2H3", "smiles": "CNc1ccc(NCCCOC)c2c1C(=O)c1ccccc1C2=O"}, {"compound_id": 3205148, "pref_name": "2-PROPYN-1-OL, COMPD. WITH METHYLOXIRANE", "inchikey": "LFENQIALHBGPRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O.C3H4O/c1-3-2-4-3;1-2-3-4/h3H,2H2,1H3;1,4H,3H2", "smiles": "CC1CO1.OCC#C"}, {"compound_id": 3239092, "pref_name": "FURMETHOXADON", "inchikey": "TUTQORSNAITDSX-ONNFQVAWSA-N", "inchi": "InChI=1S/C9H9N3O5/c1-6-5-11(9(13)16-6)10-4-7-2-3-8(17-7)12(14)15/h2-4,6H,5H2,1H3/b10-4+", "smiles": "CC1CN(N=Cc2oc(cc2)[N+]([O-])=O)C(=O)O1"}, {"compound_id": 3216631, "pref_name": "2,5-ANHYDRO-D-MANNITOL", "inchikey": "MCHWWJLLPNDHGL-KVTDHHQDSA-N", "inchi": "InChI=1/C6H12O5/c7-1-3-5(9)6(10)4(2-8)11-3/h3-10H,1-2H2", "smiles": "OCC1OC(CO)C(O)C1O"}, {"compound_id": 3442688, "pref_name": "3-(ADAMANTAN-1-YLAMINO)-PROPIONIC ACID 4-((1E,6E)-7-{4-[3-(ADAMANTAN-1-YLAMINO)-PROPIONYLOXY]-3-ETHOXY-PHENYL}-3,5-DIOXO-HEPTA-1,6-DIENYL)-2-ETHOXY-PHENYL ESTER", "inchikey": "FSCHJEINFONVEG-NXZHAISVSA-N", "inchi": "InChI=1S/C49H62N2O8/c1-3-56-44-23-32(7-11-42(44)58-46(54)13-15-50-48-26-34-17-35(27-48)19-36(18-34)28-48)5-9-40(52)25-41(53)10-6-33-8-12-43(45(24-33)57-4-2)59-47(55)14-16-51-49-29-37-20-38(30-49)22-39(21-37)31-49/h5-12,23-24,34-39,50-51H,3-4,13-22,25-31H2,1-2H3/b9-5+,10-6+", "smiles": "CCOc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CCNC34CC5CC(CC(C5)C3)C4)c(OCC)c2)ccc1OC(=O)CCNC67CC8CC(CC(C8)C6)C7"}, {"compound_id": 3205409, "pref_name": "2,3-DIHYDROXYPROPYL 2-ETHYLHEXANOATE", "inchikey": "JPWUIQIFCDAWQX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O4/c1-3-5-6-9(4-2)11(14)15-8-10(13)7-12/h9-10,12-13H,3-8H2,1-2H3", "smiles": "O=C(OCC(O)CO)C(CC)CCCC"}, {"compound_id": 3199346, "pref_name": "ACHILLEA MILLEFOLIUM OIL", "inchikey": "OPUXITHSFGOSCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O3/c1-11(22)15-6-7-16-14-5-4-12-8-13(23)9-18-21(12,3)19(14)17(24-18)10-20(15,16)2/h4,14-19H,5-10H2,1-3H3", "smiles": "CC(=O)C1CCC2C3CC=C4CC(=O)CC5OC(CC12C)C3C45C"}, {"compound_id": 3435764, "pref_name": "1-(2-METHOXYPHENYL)-3-(NAPHTHALEN-1-YL)UREA", "inchikey": "FWEMUPBSFQCOSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O2/c1-22-17-12-5-4-10-16(17)20-18(21)19-15-11-6-8-13-7-2-3-9-14(13)15/h2-12H,1H3,(H2,19,20,21)", "smiles": "COc1ccccc1NC(=O)Nc2cccc3ccccc23"}, {"compound_id": 3435070, "pref_name": "N-(2,5-BIS(TRIFLUOROMETHYL)PHENYL)-2-HYDROXYCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "QMZXSWOWFMMGLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15F6NO3S/c15-13(16,17)8-5-6-9(14(18,19)20)10(7-8)21-25(23,24)12-4-2-1-3-11(12)22/h5-7,11-12,21-22H,1-4H2", "smiles": "OC1CCCCC1S(=O)(=O)Nc2cc(ccc2C(F)(F)F)C(F)(F)F"}, {"compound_id": 3223098, "pref_name": "ETHYL (Z)-A-(HYDROXYIMINO)-2-(TRITYLAMINO)THIAZOL-4-ACETATE HYDROCHLORIDE", "inchikey": "POPNOGAIIMCRTH-MBANDDHJSA-N", "inchi": "InChI=1/C26H23N3O3S.ClH/c1-2-32-24(30)23(29-31)22-18-33-25(27-22)28-26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-18,31H,2H2,1H3,(H,27,28);1H", "smiles": "Cl.O=C(OCC)C(=NO)C=1N=C(SC1)NC(C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4"}, {"compound_id": 3192857, "pref_name": "4-BROMO-3-METHYLBENZOIC ACID", "inchikey": "KWVXDZLVCISXIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)", "smiles": "Cc1c(Br)ccc(c1)C(=O)[O-]"}, {"compound_id": 2126363, "pref_name": "CXA-10", "inchikey": "WRADPCFZZWXOTI-BMRADRMJSA-N", "inchi": "InChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+", "smiles": "CCCCCCCC/C(=C\\CCCCCCCC(=O)O)[N+](=O)[O-]"}, {"compound_id": 3221849, "pref_name": "1-[(2S)-2-(2-METHOXYETHOXYMETHYL)-3-[(2-METHYLPROPAN-2-YL)OXY]-3-OXOPROPYL]CYCLOPENTANE-1-CARBOXYLIC ACID", "inchikey": "HYBVWCCIEBYQJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H30O6/c1-16(2,3)23-14(18)13(12-22-10-9-21-4)11-17(15(19)20)7-5-6-8-17/h13H,5-12H2,1-4H3,(H,19,20)", "smiles": "COCCOCC(CC1(CCCC1)C(O)=O)C(=O)OC(C)(C)C"}, {"compound_id": 3253213, "pref_name": "(2E,6Z)-OCTA-2,6-DIENYL ACETATE", "inchikey": "SEUIMDDDOLIIGD-ODYTWBPASA-N", "inchi": "InChI=1/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-4,7-8H,5-6,9H2,1-2H3", "smiles": "O=C(OCC=CCCC=CC)C"}, {"compound_id": 3228986, "pref_name": "4-ACETYL-2-(METHYLTHIO)PHENYL BENZOATE", "inchikey": "HIGPVCJXNZADEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14O3S/c1-11(17)13-8-9-14(15(10-13)20-2)19-16(18)12-6-4-3-5-7-12/h3-10H,1-2H3", "smiles": "O=C(OC1=CC=C(C=C1SC)C(=O)C)C=2C=CC=CC2"}, {"compound_id": 2127470, "pref_name": "NAFCILLIN", "inchikey": "GPXLMGHLHQJAGZ-JTDSTZFVSA-N", "inchi": "InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1", "smiles": "CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O"}, {"compound_id": 3235133, "pref_name": "4-CHLORO-3-NITROBENZALDEHYDE", "inchikey": "HETBKLHJEWXWBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H", "smiles": "[O-][N+](=O)c1cc(C=O)ccc1Cl"}, {"compound_id": 3201613, "pref_name": "4,7-DICHLORO-2-METHOXYACRIDINE", "inchikey": "CFBQIPAQXVYDHK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9Cl2NO/c1-18-11-6-9-4-8-5-10(15)2-3-13(8)17-14(9)12(16)7-11/h2-7H,1H3", "smiles": "ClC=1C=CC=2N=C3C(Cl)=CC(OC)=CC3=CC2C1"}, {"compound_id": 3259212, "pref_name": "3,5-DIMETHYLPYRIDINE", "inchikey": "HWWYDZCSSYKIAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3", "smiles": "Cc1cncc(C)c1"}, {"compound_id": 3253762, "pref_name": "TRIPROPYLTIN LAURATE", "inchikey": "GBVHWVQKJWLJKO-UHFFFAOYSA-M", "inchi": "InChI=1/C12H24O2.3C3H7.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;3*1-3-2;/h2-11H2,1H3,(H,13,14);3*1,3H2,2H3;/q;;;;+1/p-1/rC12H24O2.C9H21Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4-7-10(8-5-2)9-6-3/h2-11H2,1H3,(H,13,14);4-9H2,1-3H3/q;+1/p-1", "smiles": "CCCCCCCCCCCC(=O)[O-].CCC[Sn+](CCC)CCC"}, {"compound_id": 3257348, "pref_name": "1-PENTADECANOL", "inchikey": "REIUXOLGHVXAEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3", "smiles": "CCCCCCCCCCCCCCCO"}, {"compound_id": 3460563, "pref_name": "4-(4'-BENZYLOXYPHENYL-2'-HYDROXY)-6-(3''-METHOXYPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "UYMXRFHZSCKQKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3O3/c1-29-18-9-5-8-17(12-18)21-14-22(27-24(25)26-21)20-11-10-19(13-23(20)28)30-15-16-6-3-2-4-7-16/h2-14,28H,15H2,1H3,(H2,25,26,27)", "smiles": "COc1cccc(c1)c2cc(nc(N)n2)c3ccc(OCc4ccccc4)cc3O"}, {"compound_id": 3455999, "pref_name": "ETHYL 3-(DIMETHYLCARBAMOYLOXY)BUT-2-ENOATE", "inchikey": "OVBJSOPWEWKAJJ-VOTSOKGWSA-N", "inchi": "InChI=1S/C9H15NO4/c1-5-13-8(11)6-7(2)14-9(12)10(3)4/h6H,5H2,1-4H3/b7-6+", "smiles": "CCOC(=O)\\C=C(/C)\\OC(=O)N(C)C"}, {"compound_id": 3223266, "pref_name": "TETRAETHYL 2,2'-[METHYLENEBIS(4,1-PHENYLENEIMINOCARBONYL)]BISMALONATE", "inchikey": "NLFAPZSBRVCHGP-UHFFFAOYSA-N", "inchi": "InChI=1/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33)", "smiles": "O=C(OCC)C(C(=O)OCC)C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3447578, "pref_name": "(R,E)-ETHYL 2-CYANO-3-(1-PHENYLETHYLAMINO)-3-(2-(3,4,5-TRIMETHOXYBENZOYL)HYDRAZINYL)ACRYLATE", "inchikey": "PPIFSUXPNNTMQY-JOJWKMGHSA-N", "inchi": "InChI=1S/C24H28N4O6/c1-6-34-24(30)18(14-25)22(26-15(2)16-10-8-7-9-11-16)27-28-23(29)17-12-19(31-3)21(33-5)20(13-17)32-4/h7-13,15,26-27H,6H2,1-5H3,(H,28,29)/b22-18+/t15-/m1/s1", "smiles": "CCOC(=O)\\C(=C(\\NNC(=O)c1cc(OC)c(OC)c(OC)c1)/N[C@H](C)c2ccccc2)\\C#N"}, {"compound_id": 3443589, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(2-CYNO-4-NITROPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "DYXZNZGIJPONKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H19ClN6O7S/c29-23-13-21-26(20-2-1-9-31-25(20)23)34(10-11-36)15-22(27(21)37)28(38)32-17-3-6-19(7-4-17)43(41,42)33-24-8-5-18(35(39)40)12-16(24)14-30/h1-9,12-13,15,33,36H,10-11H2,(H,32,38)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(cc3C#N)[N+](=O)[O-])C(=O)c4cc(Cl)c5ncccc5c14"}, {"compound_id": 2123725, "pref_name": "DIPIVEFRIN HYDROCHLORIDE", "inchikey": "VKFAUCPBMAGVRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO5.ClH/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;/h8-10,13,20-21H,11H2,1-7H3;1H", "smiles": "CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl"}, {"compound_id": 3215512, "pref_name": "4-NITROBENZALDEHYDE OXIME", "inchikey": "WTLPAVBACRIHHC-VMPITWQZSA-N", "inchi": "InChI=1/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H", "smiles": "O=[N+]([O-])C1=CC=C(C=NO)C=C1"}, {"compound_id": 3197660, "pref_name": "SODIUM N-LAUROYLSARCOSINATE", "inchikey": "KSAVQLQVUXSOCR-UHFFFAOYSA-M", "smiles": "[Na+].CCCCCCCCCCCC(=O)N(C)CC([O-])=O"}, {"compound_id": 3244403, "pref_name": "METHYL 2-HEXYL-3-OXOCYCLOPENTANECARBOXYLATE", "inchikey": "IPWBXORAIBJDDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O3/c1-3-4-5-6-7-10-11(13(15)16-2)8-9-12(10)14/h10-11H,3-9H2,1-2H3", "smiles": "CCCCCCC1C(CCC1=O)C(=O)OC"}, {"compound_id": 3455649, "pref_name": "5-(2,6-DIFLUOROPHENYL)-2-(3-FLUORO-4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "UDVQXJXPWBKABE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H6F6N2O2S/c16-8-2-1-3-9(17)12(8)13-22-14(24)23(26-13)7-4-5-11(10(18)6-7)25-15(19,20)21/h1-6H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3ccc(OC(F)(F)F)c(F)c3"}, {"compound_id": 3233725, "pref_name": "4-METHYLBENZYL ACETATE", "inchikey": "WDCUPFMSLUIQBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)7-12-9(2)11/h3-6H,7H2,1-2H3", "smiles": "CC(=O)OCc1ccc(C)cc1"}, {"compound_id": 3445591, "pref_name": "6,8-DIBROMO-3-(4-METHYLBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "GPSQIYCCMJNYCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13Br2N3OS/c1-12-6-5-9-17-18(12)26-22(29-17)27-20(13-7-3-2-4-8-13)25-19-15(21(27)28)10-14(23)11-16(19)24/h2-11H,1H3", "smiles": "Cc1cccc2sc(nc12)N3C(=O)c4cc(Br)cc(Br)c4N=C3c5ccccc5"}, {"compound_id": 3224251, "pref_name": "3-(2-METHYLAZIRIDIN-1-YL)PROPANE-1,2-DIOL", "inchikey": "BRKPFEVAJBEGAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO2/c1-5-2-7(5)3-6(9)4-8/h5-6,8-9H,2-4H2,1H3", "smiles": "OCC(O)CN1CC1C"}, {"compound_id": 3229130, "pref_name": "PERFLUOROPENTANESULFONYL FLUORIDE", "inchikey": "USAIUDWRPJQRTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F12O2S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19", "smiles": "O=[S](F)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3430338, "pref_name": "N-(FURAN-2-YLMETHYL)-2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "LAZRDZBRMYHKHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14F3N3O3S/c1-27(24,25)13-6-4-11(5-7-13)16-22-14(17(18,19)20)9-15(23-16)21-10-12-3-2-8-26-12/h2-9H,10H2,1H3,(H,21,22,23)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NCc3occc3)cc(n2)C(F)(F)F"}, {"compound_id": 3209677, "pref_name": "GLUTARIC ACID", "inchikey": "JFCQEDHGNNZCLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)", "smiles": "OC(=O)CCCC(O)=O"}, {"compound_id": 3459165, "pref_name": "ETHYL 6-ETHYLBENZO[D]THIAZOL-2-YLCARBAMATE", "inchikey": "RRPWDPUFLGESLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2S/c1-3-8-5-6-9-10(7-8)17-11(13-9)14-12(15)16-4-2/h5-7H,3-4H2,1-2H3,(H,13,14,15)", "smiles": "CCOC(=O)Nc1nc2ccc(CC)cc2s1"}, {"compound_id": 3440582, "pref_name": "5-(5-CHLORO-3-METHYL-4-(4-(TRIFLUOROMETHOXY)PHENYL)THIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "ZNVULUUNIZGVTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13Cl2F4N3OS/c1-10-15(11-6-8-12(9-7-11)31-21(25,26)27)18(23)32-17(10)20-28-19(29-30(20)2)16-13(22)4-3-5-14(16)24/h3-9H,1-2H3", "smiles": "Cc1c(sc(Cl)c1c2ccc(OC(F)(F)F)cc2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3213074, "pref_name": "PIPERIDIN-2-YLMETHANOL", "inchikey": "PRAYXGYYVXRDDW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO/c8-5-6-3-1-2-4-7-6/h6-8H,1-5H2", "smiles": "OCC1NCCCC1"}, {"compound_id": 3442463, "pref_name": "ETHYL 3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)-7-(METHYLTHIO)-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "NHSSYSPNPUTJDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClF3N5O3S/c1-3-27-13(25)10-11-20-22-23(14(26)24(11)21-12(10)28-2)7-4-5-9(16)8(6-7)15(17,18)19/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(SC)nn2C(=O)N(N=Nc12)c3ccc(Cl)c(c3)C(F)(F)F"}, {"compound_id": 3244765, "pref_name": "3-NITROPHENYL \u00df-D-GLUCOPYRANOSIDE", "inchikey": "VCCMGHVCRFMITI-RMPHRYRLSA-N", "inchi": "InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2", "smiles": "OC[C@H]1O[C@@H](Oc2cccc(c2)[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 2320359, "pref_name": "CLOTIAZEPAM", "inchikey": "CHBRHODLKOZEPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3", "smiles": "CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl"}, {"compound_id": 3446287, "pref_name": "2-(2'-CHLORO-3,5-DIFLUOROBIPHENYL-4-YLAMINO)-5-CYCLOPROPYLNICOTINIC ACID", "inchikey": "ZKRHRLQUCOCOEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClF2N2O2/c22-16-4-2-1-3-14(16)12-8-17(23)19(18(24)9-12)26-20-15(21(27)28)7-13(10-25-20)11-5-6-11/h1-4,7-11H,5-6H2,(H,25,26)(H,27,28)", "smiles": "OC(=O)c1cc(cnc1Nc2c(F)cc(cc2F)c3ccccc3Cl)C4CC4"}, {"compound_id": 3438880, "pref_name": "4-CHLORO-8-METHYL-1-(4-METHOXYBENZYLIDENEAMINO)[1,2,4]TRIAZOLO[4,3-A]QUINOXALINE", "inchikey": "PMMQHIXPSMMPJF-KEBDBYFISA-N", "inchi": "InChI=1S/C18H14ClN5O/c1-11-3-8-14-15(9-11)24-17(16(19)21-14)22-23-18(24)20-10-12-4-6-13(25-2)7-5-12/h3-10H,1-2H3/b20-10+", "smiles": "COc1ccc(\\C=N\\c2nnc3c(Cl)nc4ccc(C)cc4n23)cc1"}, {"compound_id": 3251283, "pref_name": "PEROXIDE, DIETHYL", "inchikey": "RHMZKSWPMYAOAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2/c1-3-5-6-4-2/h3-4H2,1-2H3", "smiles": "CCOOCC"}, {"compound_id": 3459796, "pref_name": "5-(4-CHLOROPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "IOGBNQKSLUTCRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O3/c16-12-5-1-11(2-6-12)15-9-14(17-21-15)10-3-7-13(8-4-10)18(19)20/h1-8,15H,9H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NOC(C2)c3ccc(Cl)cc3"}, {"compound_id": 3452822, "pref_name": "(2S)-1-{[1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}TETRAHYDRO-1H-2-PYRROLECARBOXYLIC ACID", "inchikey": "FVTZCBYAEJGBBM-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H17F3N2O4/c1-2-22-9-12(16(25)23-7-3-4-13(23)17(26)27)15(24)11-6-5-10(8-14(11)22)18(19,20)21/h5-6,8-9,13H,2-4,7H2,1H3,(H,26,27)/t13-/m0/s1", "smiles": "CCN1C=C(C(=O)N2CCC[C@H]2C(=O)O)C(=O)c3ccc(cc13)C(F)(F)F"}, {"compound_id": 3444714, "pref_name": "3,6-DIMETHYL-9-(2-TRIFLUOROMETHYLPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "XWAKEIFBBYTBMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22F3NO2/c1-11-7-15-20(17(27)9-11)19(13-5-3-4-6-14(13)22(23,24)25)21-16(26-15)8-12(2)10-18(21)28/h3-6,11-12,19,26H,7-10H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4ccccc4C(F)(F)F)C(=O)CC(C)C3"}, {"compound_id": 3199002, "pref_name": "1-DOCOSENE", "inchikey": "SPURMHFLEKVAAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCC=C"}, {"compound_id": 3437306, "pref_name": "6,6-DICYCLOHEPTYL-3-(4-ETHYLPHENYL)-3-METHOXY-3,6-DIHYDRO-2H-PYRAN", "inchikey": "WXZMVCUIQPPEHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H42O2/c1-3-23-16-18-24(19-17-23)27(29-2)20-21-28(30-22-27,25-12-8-4-5-9-13-25)26-14-10-6-7-11-15-26/h16-21,25-26H,3-15,22H2,1-2H3", "smiles": "CCc1ccc(cc1)C2(COC(C=C2)(C3CCCCCC3)C4CCCCCC4)OC"}, {"compound_id": 3456458, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N-ETHYL-4-METHOXY-1,5-DIMETHYL-3-NITRO-1H-PYRROL-2-AMINE", "inchikey": "DFMZHMVQHUJJPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN4O3/c1-5-19(9-11-6-7-12(16)17-8-11)15-13(20(21)22)14(23-4)10(2)18(15)3/h6-8H,5,9H2,1-4H3", "smiles": "CCN(Cc1ccc(Cl)nc1)c2c(c(OC)c(C)n2C)[N+](=O)[O-]"}, {"compound_id": 3449784, "pref_name": "3-(4-(3-METHYLBENZYL)PHENOXY)PROPANAL O-ETHYL OXIME", "inchikey": "NBUUFWZFCPGXQM-UDWIEESQSA-N", "inchi": "InChI=1S/C19H23NO2/c1-3-22-20-12-5-13-21-19-10-8-17(9-11-19)15-18-7-4-6-16(2)14-18/h4,6-12,14H,3,5,13,15H2,1-2H3/b20-12+", "smiles": "CCO\\N=C\\CCOc1ccc(Cc2cccc(C)c2)cc1"}, {"compound_id": 3448224, "pref_name": "2,2-DICHLORO-1-ETHYL-N-(4-FLUOROPHENETHYL)-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "SVGNQESPEQXYRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Cl2FNO/c1-3-14(10(2)15(14,16)17)13(20)19-9-8-11-4-6-12(18)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2ccc(F)cc2"}, {"compound_id": 3429464, "pref_name": "ISOBRASSININ", "inchikey": "XXVHTDZCNVORLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2S2/c1-15-11(14)12-7-9-6-8-4-2-3-5-10(8)13-9/h2-6,13H,7H2,1H3,(H,12,14)", "smiles": "CSC(=S)NCc1cc2ccccc2[nH]1"}, {"compound_id": 3251241, "pref_name": "SCH 33861", "inchikey": "FMMDBLMCSDRUPA-BPUTZDHNSA-N", "inchi": "InChI=1S/C20H26N2O5S2/c1-13(21-15(18(24)25)8-7-14-5-3-2-4-6-14)17(23)22-12-20(28-9-10-29-20)11-16(22)19(26)27/h2-6,13,15-16,21H,7-12H2,1H3,(H,24,25)(H,26,27)/t13-,15-,16-/m0/s1", "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2CC3(C[C@H]2C(O)=O)SCCS3"}, {"compound_id": 3245463, "pref_name": "SUPLATAST TOSILATE", "inchikey": "DYZJXZOQQRXDLE-UHFFFAOYSA-O", "inchi": "InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1", "smiles": "CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc2ccc(cc2)[S]([O-])(=O)=O"}, {"compound_id": 3219616, "pref_name": "4-[(2,5-DICHLOROPHENYL)AZO]-N-(2,5-DIMETHOXYPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "CVRPSWGFUCJAFC-UHFFFAOYSA-N", "inchi": "InChI=1/C25H19Cl2N3O4/c1-33-16-8-10-22(34-2)21(13-16)28-25(32)18-11-14-5-3-4-6-17(14)23(24(18)31)30-29-20-12-15(26)7-9-19(20)27/h3-13,31H,1-2H3,(H,28,32)", "smiles": "O=C(NC1=CC(OC)=CC=C1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4Cl)=C2O"}, {"compound_id": 3444328, "pref_name": "4-((1R,4AS,10AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)PIPERIDINE", "inchikey": "MQYNWGZKOQCBNV-RBZQAINGSA-N", "inchi": "InChI=1S/C24H37N/c1-17(2)18-6-8-21-19(16-18)7-9-22-23(3,12-5-13-24(21,22)4)20-10-14-25-15-11-20/h6,8,16-17,20,22,25H,5,7,9-15H2,1-4H3/t22-,23+,24+/m0/s1", "smiles": "CC(C)c1ccc2c(CC[C@H]3[C@](C)(CCC[C@]23C)C4CCNCC4)c1"}, {"compound_id": 3241438, "pref_name": "CREATINOLFOSFATE", "inchikey": "FOIPWTMKYXWFGC-UHFFFAOYSA-N", "inchi": "InChI=1/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10)", "smiles": "O=P(O)(O)OCCN(C(=N)N)C"}, {"compound_id": 3242945, "pref_name": "1,3-BENZENEDISULFONIC ACID, 4-[BIS[4-(DIETHYLAMINO)PHENYL]METHYL]-", "inchikey": "RJKKOTYXWNWZTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1", "smiles": "[Na+].CCN(CC)c1ccc(cc1)[C+](c2ccc(cc2)N(CC)CC)c3ccc(cc3[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3429287, "pref_name": "4-HYDROXYACETOPHENONE", "inchikey": "TXFPEBPIARQUIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3", "smiles": "CC(=O)c1ccc(O)cc1"}, {"compound_id": 3258192, "pref_name": "CYANOGEN", "inchikey": "JMANVNJQNLATNU-UHFFFAOYSA-N", "inchi": "InChI=1/C2N2/c3-1-2-4", "smiles": "N#CC#N"}, {"compound_id": 3254809, "pref_name": "THYMIDINE 5'-MONOPHOSPHATE, MONOANHYDRIDE WITH (PHOSPHONOMETHYL)PHOSPHONIC ACID", "inchikey": "HEDAITKJNKXWIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H19N2O13P3/c1-6-3-13(11(16)12-10(6)15)9-2-7(14)8(25-9)4-24-29(22,23)26-28(20,21)5-27(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)", "smiles": "O=C1NC(=O)N(C=C1C)C2OC(COP(=O)(O)OP(=O)(O)CP(=O)(O)O)C(O)C2"}, {"compound_id": 3192907, "pref_name": "RO 09-1390", "inchikey": "TVYPSLDUBVTDIS-FUOMVGGVSA-N", "inchi": "InChI=1S/C19H22FN3O8/c1-8-13(24)14(25)18(31-8)23-7-10(20)16(22-19(23)27)21-17(26)9-5-11(28-2)15(30-4)12(6-9)29-3/h5-8,13-14,18,24-25H,1-4H3,(H,21,22,26,27)/t8-,13-,14-,18-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)C(=O)NC2=NC(=O)N(C=C2F)[C@@H]3O[C@H](C)[C@@H](O)[C@H]3O"}, {"compound_id": 3241006, "pref_name": "BENZENEMETHANAMINE, 4-CHLORO-N-METHYL-", "inchikey": "LMBUJNXYGGNSAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3", "smiles": "CNCc1ccc(Cl)cc1"}, {"compound_id": 3453249, "pref_name": "N-(BENZYLIDENE)-3-CYCLOHEXYLPROPIONIC ACID HYDRAZIDE", "inchikey": "TXYCTYNDTQGQRV-LGMDPLHJSA-N", "inchi": "InChI=1S/C16H22N2O/c19-16(12-11-14-7-3-1-4-8-14)18-17-13-15-9-5-2-6-10-15/h2,5-6,9-10,13-14H,1,3-4,7-8,11-12H2,(H,18,19)/b17-13-", "smiles": "O=C(CCC1CCCCC1)N\\N=C/c2ccccc2"}, {"compound_id": 3207823, "pref_name": "OXIRANE, 2-PROPYL-", "inchikey": "SYURNNNQIFDVCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-2-3-5-4-6-5/h5H,2-4H2,1H3", "smiles": "CCCC1CO1"}, {"compound_id": 3258512, "pref_name": "EDTA, IRON (III)", "inchikey": "UOMQUZPKALKDCA-UHFFFAOYSA-J", "inchi": "InChI=1S/C10H16N2O8.Fe/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+3/p-4", "smiles": "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Fe+3]"}, {"compound_id": 3451143, "pref_name": "3-(5-P-TOLYL-1,3,4-OXADIAZOL-2-YL)-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "MJHFTOLTAHJPGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N4O2/c1-11-5-7-12(8-6-11)15-19-20-16(23-15)13-10-18-14-4-2-3-9-21(14)17(13)22/h2-10H,1H3", "smiles": "Cc1ccc(cc1)c2oc(nn2)C3=CN=C4C=CC=CN4C3=O"}, {"compound_id": 3243268, "pref_name": "DIETHYL (3-FLUORO-4-NITROPHENYL)METHYLMALONATE", "inchikey": "VHMVOAWAZZEEPH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16FNO6/c1-4-21-12(17)14(3,13(18)22-5-2)9-6-7-11(16(19)20)10(15)8-9/h6-8H,4-5H2,1-3H3", "smiles": "O=C(OCC)C(C(=O)OCC)(C1=CC=C(C(F)=C1)[N+](=O)[O-])C"}, {"compound_id": 3237108, "pref_name": "5-TERT-BUTYL 1-(2,5-DIOXOPYRROLIDIN-1-YL) (S)-2-(((PHENYLMETHOXY)CARBONYL)AMINO)GLUTARATE", "inchikey": "FWRRURPRGINXSY-HNNXBMFYSA-N", "inchi": "InChI=1S/C21H26N2O8/c1-21(2,3)30-18(26)12-9-15(19(27)31-23-16(24)10-11-17(23)25)22-20(28)29-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,22,28)/t15-/m0/s1", "smiles": "CC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O"}, {"compound_id": 3208364, "pref_name": "4,4'-DIOCTYLDIPHENYLAMINE", "inchikey": "QAPVYZRWKDXNDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H43N/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29-28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24,29H,3-16H2,1-2H3", "smiles": "CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1"}, {"compound_id": 3250480, "pref_name": "3-CHLOROMETHACRYLONITRILE", "inchikey": "SRNADAWHRWZEFE-RQOWECAXSA-N", "inchi": "InChI=1/C4H4ClN/c1-4(2-5)3-6/h2H,1H3", "smiles": "N#CC(=CCl)C"}, {"compound_id": 3199453, "pref_name": "BIS(2,3-EPOXYPROPYL) MALONATE", "inchikey": "LODXXJFSCJTDPW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O6/c10-8(14-4-6-2-12-6)1-9(11)15-5-7-3-13-7/h6-7H,1-5H2", "smiles": "O=C(OCC1OC1)CC(=O)OCC2OC2"}, {"compound_id": 3234215, "pref_name": "FUCULOSE 1-PHOSPHATE", "inchikey": "PTVXQARCLQPGIR-DHVFOXMCSA-N", "inchi": "InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6?/m0/s1", "smiles": "C[C@@H]1OC(O[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3451335, "pref_name": "N-(4-PYRROL-1-YL)-4-NITRO BENZOYL)BENZOIC ACID HYDRAZIDE", "inchikey": "ONSFJGAQLYOYNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O4/c23-17(13-3-7-15(8-4-13)21-11-1-2-12-21)19-20-18(24)14-5-9-16(10-6-14)22(25)26/h1-12H,(H,19,23)(H,20,24)", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)NNC(=O)c2ccc(cc2)n3cccc3"}, {"compound_id": 3200012, "pref_name": "3,4,4A,5,8,8A-HEXAHYDRO-7,8A-DIMETHYL-3-(1-METHYLVINYL)NAPHTHALEN-1(2H)-ONE", "inchikey": "VGHRNFJTQACVIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O/c1-10(2)12-7-13-6-5-11(3)9-15(13,4)14(16)8-12/h5,12-13H,1,6-9H2,2-4H3", "smiles": "O=C1CC(C(=C)C)CC2CC=C(C)CC12C"}, {"compound_id": 3259487, "pref_name": "LAUROYL ANHYDRIDE", "inchikey": "NWADXBLMWHFGGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC"}, {"compound_id": 3437618, "pref_name": "3-[2-{5-(1-(3-BENZOYLPHENYL)ETHYL)-1,3,4-OXADIAZOL-2-YLTHIO}ACETYL]-2H-CHROMEN-2-ONE", "inchikey": "OHKUXRFBDKTBJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20N2O5S/c1-17(19-11-7-12-21(14-19)25(32)18-8-3-2-4-9-18)26-29-30-28(35-26)36-16-23(31)22-15-20-10-5-6-13-24(20)34-27(22)33/h2-15,17H,16H2,1H3", "smiles": "CC(c1cccc(c1)C(=O)c2ccccc2)c3oc(SCC(=O)C4=Cc5ccccc5OC4=O)nn3"}, {"compound_id": 3216659, "pref_name": "3-[4-[(5-NITROTHIAZOL-2-YL)AZO](2-PHENYLETHYL)AMINO]PROPIONONITRILE", "inchikey": "UCYGCDJAPVVJGP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N6O2S/c21-12-4-13-25(14-11-16-5-2-1-3-6-16)18-9-7-17(8-10-18)23-24-20-22-15-19(29-20)26(27)28/h1-3,5-10,15H,4,11,13-14H2", "smiles": "N#CCCN(C1=CC=C(N=NC2=NC=C(S2)N(=O)=O)C=C1)CCC=3C=CC=CC3"}, {"compound_id": 3459454, "pref_name": "4-[(6-NITROQUINOXALIN-2-YL)METHYLAMINO)-NETHYLBENZAMIDE", "inchikey": "WLMUVIHQHNMWKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N5O3/c1-2-19-18(24)12-3-5-13(6-4-12)20-10-14-11-21-17-9-15(23(25)26)7-8-16(17)22-14/h3-9,11,20H,2,10H2,1H3,(H,19,24)", "smiles": "CCNC(=O)c1ccc(NCc2cnc3cc(ccc3n2)[N+](=O)[O-])cc1"}, {"compound_id": 3433302, "pref_name": "5-AMINO-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(5-FLUORO-2-METHYLPHENYL)-8-NITRO-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "LUKIFWKHGAZXJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClFN6O2/c1-12-2-4-14(23)8-15(12)18-16(9-24)20(25)28-7-6-27(21(28)19(18)29(30)31)11-13-3-5-17(22)26-10-13/h2-5,8,10,18H,6-7,11,25H2,1H3", "smiles": "Cc1ccc(F)cc1C2C(=C(N)N3CCN(Cc4ccc(Cl)nc4)C3=C2[N+](=O)[O-])C#N"}, {"compound_id": 3216610, "pref_name": "RIFAMYCIN, 4-O-(CARBOXYMETHYL)-", "inchikey": "SQTCRTQCPJICLD-SARGCVSUSA-N", "inchi": "InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1", "smiles": "CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)cc(OCC(O)=O)c4c3C2=O"}, {"compound_id": 3230291, "pref_name": "TIN ANTIMONY OXIDE", "inchikey": "QMDBZZCMDZXBND-UHFFFAOYSA-N", "inchi": "InChI=1S/16O.4Sb.3Sn/q;;;;12*-1;;;;;3*+4", "smiles": "[O-][Sb](=O)([O-])[O-].[O-][Sb](=O)([O-])[O-].[O-][Sb](=O)([O-])[O-].[O-][Sb](=O)([O-])[O-].[Sn+4].[Sn+4].[Sn+4]"}, {"compound_id": 3454862, "pref_name": "N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-3,4-DIMETHYLANILINE", "inchikey": "RYVMTHCIBPMCDM-HTXNQAPBSA-N", "inchi": "InChI=1S/C17H16ClN3S/c1-11-4-9-15(10-12(11)2)19-17-20-16(21(3)22-17)13-5-7-14(18)8-6-13/h4-10H,1-3H3/b19-17+", "smiles": "CN1S\\C(=N\\c2ccc(C)c(C)c2)\\N=C1c3ccc(Cl)cc3"}, {"compound_id": 3257613, "pref_name": "5-AMINO-6-CHLORO-O-CRESOL", "inchikey": "XYRDGCCCBJITBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClNO/c1-4-2-3-5(9)6(8)7(4)10/h2-3,10H,9H2,1H3", "smiles": "Cc1c(O)c(Cl)c(N)cc1"}, {"compound_id": 3233894, "pref_name": "2-[[6-[4-[(1-ETHYLPYRROLIDIN-2-YL)METHYLCARBAMOYL]-2-ETHYLSULFONYL-5-METHOXYANILINO]-3,4,5-TRIHYDROXYOXANE-2-CARBONYL]AMINO]ACETIC ACID  (AMISULPRIDE-MET 37 -602)", "inchikey": "DFEHJCKUHFBMAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H38N4O11S/c1-4-29-8-6-7-13(29)11-26-23(35)14-9-17(41(37,38)5-2)15(10-16(14)39-3)28-25-21(34)19(32)20(33)22(40-25)24(36)27-12-18(30)31/h9-10,13,19-22,25,28,32-34H,4-8,11-12H2,1-3H3,(H,26,35)(H,27,36)(H,30,31)", "smiles": "S(=O)(c1c(NC3OC(C(NCC(O)=O)=O)C(O)C(C3O)O)cc(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3242769, "pref_name": "2-METHYL-5-OXO-1-CYCLOPENTEN-1-YL ISOVALERATE", "inchikey": "BMRCKURWGZUABP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O3/c1-7(2)6-10(13)14-11-8(3)4-5-9(11)12/h7H,4-6H2,1-3H3", "smiles": "CC(C)CC(=O)OC1=C(C)CCC1=O"}, {"compound_id": 3209699, "pref_name": "RIBOPRINE", "inchikey": "USVMJSALORZVDV-SDBHATRESA-N", "inchi": "InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1", "smiles": "CC(=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C"}, {"compound_id": 3221444, "pref_name": "5-[3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY]-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBALDEHYDE", "inchikey": "GMJHUSJLZXFFQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26N2O3/c1-17(2,3)18-9-14(21)11-22-16-6-4-5-13-10-19(12-20)8-7-15(13)16/h4-6,12,14,18,21H,7-11H2,1-3H3", "smiles": "O=CN1CC=2C=CC=C(OCC(O)CNC(C)(C)C)C2CC1"}, {"compound_id": 3208260, "pref_name": "2-(DIMETHOXYMETHYL)TETRAHYDRO-2,5-DIMETHOXYFURAN", "inchikey": "UYPVDAPQHYMIRL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O5/c1-10-7-5-6-9(13-4,14-7)8(11-2)12-3/h7-8H,5-6H2,1-4H3", "smiles": "O(C)C1OC(OC)(CC1)C(OC)OC"}, {"compound_id": 3247079, "pref_name": "DEOXYINOSINE MONOPHOSPHATE", "inchikey": "PHNGFPPXDJJADG-RRKCRQDMSA-N", "inchi": "InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1", "smiles": "C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)O)O"}, {"compound_id": 3436189, "pref_name": "6-CHLORO-2-(2-CHLOROPHENYL)-8-(MORPHOLINOMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "AWIMHTIATSJYNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17Cl2NO3/c21-14-9-13(12-23-5-7-25-8-6-23)20-16(10-14)18(24)11-19(26-20)15-3-1-2-4-17(15)22/h1-4,9-11H,5-8,12H2", "smiles": "Clc1cc(CN2CCOCC2)c3OC(=CC(=O)c3c1)c4ccccc4Cl"}, {"compound_id": 3240142, "pref_name": "AMMONIUM ACETATE", "inchikey": "USFZMSVCRYTOJT-UHFFFAOYSA-N", "inchi": "InChI=1/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3", "smiles": "[NH4+].CC(=O)[O-]"}, {"compound_id": 3202311, "pref_name": "MENOGARIL", "inchikey": "LWYJUZBXGAFFLP-OCNCTQISSA-N", "inchi": "InChI=1S/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3/t14-,19+,23+,25-,26-,27-,28-/m1/s1", "smiles": "C[C@]1(Cc2cc3c(c(c2[C@@H](C1)OC)O)C(=O)c4c(cc5c(c4C3=O)O[C@H]6[C@H]([C@@H]([C@H]([C@@]5(O6)C)O)N(C)C)O)O)O"}, {"compound_id": 3214520, "pref_name": "2,3,4,6-TETRA-O-ACETYL-1-CARBAMIMIDOYL-1-THIO-\u00df-D-GLUCOPYRANOSE MONOHYDROBROMIDE", "inchikey": "QNVDHERXTIAGPT-SXQUUHMTSA-N", "inchi": "InChI=1/C15H22N2O9S.BrH/c1-6(18)22-5-10-11(23-7(2)19)12(24-8(3)20)13(25-9(4)21)14(26-10)27-15(16)17;/h10-14H,5H2,1-4H3,(H3,16,17);1H", "smiles": "Br.O=C(OCC1OC(SC(=N)N)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 2123485, "pref_name": "CLEVIDIPINE", "inchikey": "KPBZROQVTHLCDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3", "smiles": "CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl"}, {"compound_id": 3439286, "pref_name": "1-(4-CHLOROPHENYL)-3-(2,6-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "SLZDMAFGGXUBNB-ZHACJKMWSA-N", "inchi": "InChI=1S/C17H15ClO3/c1-20-16-4-3-5-17(21-2)14(16)10-11-15(19)12-6-8-13(18)9-7-12/h3-11H,1-2H3/b11-10+", "smiles": "COc1cccc(OC)c1\\C=C\\C(=O)c2ccc(Cl)cc2"}, {"compound_id": 3243917, "pref_name": "2,3-BIS(1-OXOBUTOXY)PROPYL STEARATE", "inchikey": "JPJFJSLWXDLTLN-UHFFFAOYSA-N", "inchi": "InChI=1/C29H54O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28(31)34-25-26(35-29(32)22-6-3)24-33-27(30)21-5-2/h26H,4-25H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CCC)COC(=O)CCCCCCCCCCCCCCCCC)CCC"}, {"compound_id": 3429271, "pref_name": "2-[(BIPHENYL-4-CARBONYL)-METHYL-AMINO]-BENZOIC ACID ", "inchikey": "GYBOIDMCHWKXRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO3/c1-22(19-10-6-5-9-18(19)21(24)25)20(23)17-13-11-16(12-14-17)15-7-3-2-4-8-15/h2-14H,1H3,(H,24,25)", "smiles": "CN(C(=O)c1ccc(cc1)c2ccccc2)c3ccccc3C(=O)O"}, {"compound_id": 3230322, "pref_name": "8-(4-SULFOPHENYL)NONANOIC ACID", "inchikey": "ZXGROFOELRCPHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O5S/c1-12(6-4-2-3-5-7-15(16)17)13-8-10-14(11-9-13)21(18,19)20/h8-12H,2-7H2,1H3,(H,16,17)(H,18,19,20)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(C)CCCCCCC(=O)O"}, {"compound_id": 3443982, "pref_name": "[(2,2-DIPHENYL-L,3-DIOXOLAN-4-YL)METHYL](DIMETHYL)SULFONIUM PERCHLORATE", "inchikey": "GUXMZWLTQQBURM-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H21O2S.ClHO4/c1-21(2)14-17-13-19-18(20-17,15-9-5-3-6-10-15)16-11-7-4-8-12-16;2-1(3,4)5/h3-12,17H,13-14H2,1-2H3;(H,2,3,4,5)/q+1;/p-1", "smiles": "C[S+](C)CC1COC(O1)(c2ccccc2)c3ccccc3.[O-]Cl(=O)(=O)=O"}, {"compound_id": 3224693, "pref_name": "SODIUM N-(HYDROXYMETHYL)GLYCINATE", "inchikey": "CITBNDNUEPMTFC-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H7NO3/c5-2-4-1-3(6)7/h4-5H,1-2H2,(H,6,7)", "smiles": "[Na+].OCNCC(=O)[O-]"}, {"compound_id": 3432282, "pref_name": "IMAZAPYR", "inchikey": "CLQMBPJKHLGMQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)", "smiles": "CC(C)C1(C)N=C(NC1=O)c2ncccc2C(=O)O"}, {"compound_id": 3448315, "pref_name": "6-BROMO-7-BUTOXY-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "KDKQEZHTEZPEPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13BrN2O3/c1-2-3-8-21-15-10(16)11-12(13(19)14(15)20)18-7-5-4-6-9(18)17-11/h4-7H,2-3,8H2,1H3", "smiles": "CCCCOC1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3246550, "pref_name": "(2R)-2-(TERT-BUTYLAMINO)-1-(3-CHLOROPHENYL)-3-HYDROXYPROPAN-1-ONE", "inchikey": "MYCARDPPKMGEQK-LLVKDONJSA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-13(2,3)15-11(8-16)12(17)9-5-4-6-10(14)7-9/h4-7,11,15-16H,8H2,1-3H3/t11-/m1/s1", "smiles": "CC(C)(C)N[C@H](CO)C(=O)c1cccc(c1)Cl"}, {"compound_id": 3225025, "pref_name": "5-ETHYLSULPHONYL-O-ANISIDINE", "inchikey": "XDLWNEUYUGKDTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO3S/c1-3-14(11,12)7-4-5-9(13-2)8(10)6-7/h4-6H,3,10H2,1-2H3", "smiles": "CCS(=O)(=O)c1cc(N)c(OC)cc1"}, {"compound_id": 3432868, "pref_name": "3-(2-BROMO-5-METHYL-5H-INDOLO[2,3-B]QUINOLIN-11-YLAMINO)PROPAN-1-OL", "inchikey": "QXLQMCYZONJCSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18BrN3O/c1-23-16-8-7-12(20)11-14(16)18(21-9-4-10-24)17-13-5-2-3-6-15(13)22-19(17)23/h2-3,5-8,11,21,24H,4,9-10H2,1H3", "smiles": "Cn1c2ccc(Br)cc2c(NCCCO)c3c4ccccc4nc13"}, {"compound_id": 3447973, "pref_name": "ETHYL 4-BROMO-5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENECARBAMATE", "inchikey": "PCBKROMVFACOOT-XDHOZWIPSA-N", "inchi": "InChI=1S/C14H12BrF3N2O2S/c1-3-22-13(21)19-12-20(11(15)8(2)23-12)10-6-4-5-9(7-10)14(16,17)18/h4-7H,3H2,1-2H3/b19-12+", "smiles": "CCOC(=O)\\N=C/1\\SC(=C(Br)N1c2cccc(c2)C(F)(F)F)C"}, {"compound_id": 3460790, "pref_name": "(E)-ETHYL3-(4-CHLOROPHENYL)-2-((5-OXO-4-PHENYL-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)ACRYLATE", "inchikey": "AJTTZMBAVAKMAT-NTCAYCPXSA-N", "inchi": "InChI=1S/C19H17ClN4O3/c1-2-27-18(25)15(12-14-8-10-16(20)11-9-14)13-23-19(26)24(22-21-23)17-6-4-3-5-7-17/h3-12H,2,13H2,1H3/b15-12+", "smiles": "CCOC(=O)\\C(=C\\c1ccc(Cl)cc1)\\CN2N=NN(C2=O)c3ccccc3"}, {"compound_id": 3448998, "pref_name": "(+/-)-[1S*,2R*,5R*,6R*,(2''S*,3''R*)/(2''R*,3''S*)]-2-(2',6'-DIMETHOXYPHENOXY)-1-HYDROXY-6-[7''-METHOXY-3''-METHOXYMETHYL-2''-(3,4-METHYLENEDIOXYPHENYL)CHROM AN-6''-YL]-3,7-DIOXABICYCLO[3.3.0]OCTANE", "inchikey": "JHWYZKKJRMROIT-JOFQWELYSA-N", "inchi": "InChI=1S/C33H36O11/c1-35-14-20-10-19-11-21(27(38-4)13-26(19)43-29(20)18-8-9-23-28(12-18)42-17-41-23)30-22-15-39-32(33(22,34)16-40-30)44-31-24(36-2)6-5-7-25(31)37-3/h5-9,11-13,20,22,29-30,32,34H,10,14-17H2,1-4H3/t20?,22-,29?,30+,32-,33-/m1/s1", "smiles": "COCC1Cc2cc([C@@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2OC1c6ccc7OCOc7c6"}, {"compound_id": 3448407, "pref_name": "(1S,3AS,4R,6AR)-4-(2,6-DIMETHOXYPHENOXY)-1-((2S,3R/2R,3S)-7-METHOXY-3-(METHOXYMETHYL)-2-METHYL-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "FFWVWYBZKASJPL-BWNKRUECSA-N", "inchi": "InChI=1S/C26H32O10/c1-14-22(12-28-2)35-20-9-15(19(31-5)10-21(20)34-14)23-16-11-32-25(26(16,27)13-33-23)36-24-17(29-3)7-6-8-18(24)30-4/h6-10,14,16,22-23,25,27H,11-13H2,1-5H3/t14-,16+,22+,23+,25+,26+/m0/s1", "smiles": "COC[C@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2O[C@H]1C"}, {"compound_id": 3437976, "pref_name": "METHYL 2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)-3-(4-NITROPHENYL)ACRYLATE", "inchikey": "ICABRSBWQMLMPB-HYARGMPZSA-N", "inchi": "InChI=1S/C26H20N2O7S/c1-34-25(30)22(14-16-2-8-19(9-3-16)28(32)33)18-6-12-21(13-7-18)35-20-10-4-17(5-11-20)15-23-24(29)27-26(31)36-23/h2-14,23H,15H2,1H3,(H,27,29,31)/b22-14+", "smiles": "COC(=O)\\C(=C\\c1ccc(cc1)[N+](=O)[O-])\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3252091, "pref_name": "N-ETHYL-N-(2-(1-(2-METHYLPROPOXY)ETHOXY)ETHYL)-4-(PHENYLAZO)ANILINE", "inchikey": "BATVZJPOLFSGTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3", "smiles": "CCN(CCOC(C)OCC(C)C)c1ccc(cc1)N=Nc1ccccc1"}, {"compound_id": 3440851, "pref_name": "KKLFKKILKVL-NH2", "inchikey": "NBUYLQINOUOGGN-TZMVSQBHSA-N", "inchi": "InChI=1S/C68H125N17O11/c1-11-45(10)57(68(96)83-54(39-43(6)7)64(92)79-50(30-18-23-35-72)62(90)84-56(44(8)9)67(95)80-52(58(75)86)37-41(2)3)85-63(91)51(31-19-24-36-73)77-60(88)49(29-17-22-34-71)78-66(94)55(40-46-25-13-12-14-26-46)82-65(93)53(38-42(4)5)81-61(89)48(28-16-21-33-70)76-59(87)47(74)27-15-20-32-69/h12-14,25-26,41-45,47-57H,11,15-24,27-40,69-74H2,1-10H3,(H2,75,86)(H,76,87)(H,77,88)(H,78,94)(H,79,92)(H,80,95)(H,81,89)(H,82,93)(H,83,96)(H,84,90)(H,85,91)/t45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 3444993, "pref_name": "(E)-3,4-DIBROMO-1-(4-(3-(4-METHOXYPHENYL)ACRYLOYL)PHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "XATIDMWEXHNWBS-NYYWCZLTSA-N", "inchi": "InChI=1S/C20H13Br2NO4/c1-27-15-9-2-12(3-10-15)4-11-16(24)13-5-7-14(8-6-13)23-19(25)17(21)18(22)20(23)26/h2-11H,1H3/b11-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)N3C(=O)C(=C(Br)C3=O)Br)cc1"}, {"compound_id": 3223001, "pref_name": "FENOXAZOLINE", "inchikey": "GFYSWQDCHLWRMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)", "smiles": "[Cl-].CC(C)c1ccccc1OCC1=NCCN1.[H+]"}, {"compound_id": 3441109, "pref_name": "1-METHYL-2-(NITROMETHYLENE)IMIDAZOLIDINE", "inchikey": "KCZLNVXIIPCLQE-SNAWJCMRSA-N", "inchi": "InChI=1S/C5H9N3O2/c1-7-3-2-6-5(7)4-8(9)10/h4,6H,2-3H2,1H3/b5-4+", "smiles": "CN1CCN/C/1=C\\[N+](=O)[O-]"}, {"compound_id": 3217141, "pref_name": "2-((4,6-BIS(ALLYLOXY)-1,3,5-TRIAZIN-2-YL)AMINO)ETHANOL", "inchikey": "ANNMVJZJFWYKHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N4O3/c1-3-7-17-10-13-9(12-5-6-16)14-11(15-10)18-8-4-2/h3-4,16H,1-2,5-8H2,(H,12,13,14,15)", "smiles": "OCCNc1nc(OCC=C)nc(OCC=C)n1"}, {"compound_id": 3262469, "pref_name": "TRIS(4-CHLOROPHENYL)METHANOL", "inchikey": "BPFKTJMHOWDJKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H", "smiles": "OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3240549, "pref_name": "2,6-DI-TERT-BUTYL-3-ETHYLPHENOL", "inchikey": "SJJNVHBNVQEDBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-8-11-9-10-12(15(2,3)4)14(17)13(11)16(5,6)7/h9-10,17H,8H2,1-7H3", "smiles": "CCc1ccc(c(O)c1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3442132, "pref_name": "3-BROMO-N-(2-BROMO-4-NITROPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "JVRLGYIEXUGOJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Br2ClN5O3/c16-9-6-8(23(25)26)3-4-11(9)20-15(24)12-7-13(17)21-22(12)14-10(18)2-1-5-19-14/h1-7H,(H,20,24)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)c2cc(Br)nn2c3ncccc3Cl)c(Br)c1"}, {"compound_id": 3226679, "pref_name": "ATIPROSIN", "inchikey": "WXNVFYIBELASJW-AZUAARDMSA-N", "inchi": "InChI=1S/C20H29N3/c1-5-21-12-13-22(14(2)3)18-10-11-23-17-9-7-6-8-16(17)15(4)19(23)20(18)21/h6-9,14,18,20H,5,10-13H2,1-4H3/t18-,20+/m0/s1", "smiles": "CCN1CCN(C(C)C)[C@H]2CCn3c4ccccc4c(C)c3[C@H]12"}, {"compound_id": 3195848, "pref_name": "1',3'-DIHYDRO-1',3',3'-TRIMETHYL-6-NITROSPIRO[2H-1-BENZOPYRAN-2,2'-[2H]INDOLE]", "inchikey": "PSXPTGAEJZYNFI-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N2O3/c1-18(2)15-6-4-5-7-16(15)20(3)19(18)11-10-13-12-14(21(22)23)8-9-17(13)24-19/h4-12H,1-3H3", "smiles": "O=[N+]([O-])C=1C=CC=2OC3(C=CC2C1)N(C=4C=CC=CC4C3(C)C)C"}, {"compound_id": 3209319, "pref_name": "ENDO-1,5,5-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-OL", "inchikey": "QNNGNRWQCQDOMF-QXFUBDJGSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)6-10(3)5-7(9)4-8(10)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1", "smiles": "CC1(C)C[C@@]2(C)C[C@@H]1C[C@H]2O"}, {"compound_id": 3247090, "pref_name": "PERFLUORODECANE", "inchikey": "BPHQIXJDBIHMLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10F22/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3207187, "pref_name": "SCH 31846", "inchikey": "VXFJYXUZANRPDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)", "smiles": "CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2C3CCCCC3CC2C(O)=O"}, {"compound_id": 3434764, "pref_name": "(13AS,14R)-N-BUTYL-3,6,7-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-AMINE", "inchikey": "LBCUMVZQBBHDTJ-HOFKKMOUSA-N", "inchi": "InChI=1S/C27H34N2O3/c1-5-6-11-28-27-23-8-7-12-29(23)16-22-21-15-25(32-4)24(31-3)14-20(21)19-13-17(30-2)9-10-18(19)26(22)27/h9-10,13-15,23,27-28H,5-8,11-12,16H2,1-4H3/t23-,27-/m0/s1", "smiles": "CCCCN[C@H]1[C@@H]2CCCN2Cc3c1c4ccc(OC)cc4c5cc(OC)c(OC)cc35"}, {"compound_id": 3213299, "pref_name": "1-HEXEN-3-OL", "inchikey": "BVOSSZSHBZQJOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3", "smiles": "CCCC(O)C=C"}, {"compound_id": 3207371, "pref_name": "4-METHYLPYRIDINE-2,5-DIAMINE DIHYDROCHLORIDE", "inchikey": "DYBRYWXZWHGVRL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9N3.2ClH/c1-4-2-6(8)9-3-5(4)7;;/h2-3H,7H2,1H3,(H2,8,9);2*1H", "smiles": "Cl.Cl.N=1C=C(N)C(=CC1N)C"}, {"compound_id": 2323671, "pref_name": "INDOMETHACIN", "inchikey": "CGIGDMFJXJATDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)", "smiles": "COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3200724, "pref_name": "C14 ALCOHOL, 6 EO, 4 PO", "inchikey": "CALGLBIWQPSKJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H78O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-45-31-35(2)47-33-37(4)49-34-38(5)48-32-36(3)46-30-29-44-28-27-43-26-25-42-24-23-41-22-21-40-20-18-39/h35-39H,6-34H2,1-5H3", "smiles": "CCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3199938, "pref_name": "CLODINAFOP-PROPARGYL", "inchikey": "JBDHZKLJNAIJNC-LLVKDONJSA-N", "inchi": "InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1", "smiles": "C[C@H](C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F"}, {"compound_id": 3448350, "pref_name": "8-MESITYLDIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]THIADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "KXORWUDUNRQEFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O2S/c1-10-8-11(2)13(12(3)9-10)14-15(19)17-4-6-21-7-5-18(17)16(14)20/h8-9,14H,4-7H2,1-3H3", "smiles": "Cc1cc(C)c(C2C(=O)N3CCSCCN3C2=O)c(C)c1"}, {"compound_id": 3199542, "pref_name": "1,6-DIBROMO-1,1,2,2-TETRAFLUOROHEXANE", "inchikey": "MSCYBLFBOITJFS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8Br2F4/c7-4-2-1-3-5(9,10)6(8,11)12/h1-4H2", "smiles": "FC(F)(Br)C(F)(F)CCCCBr"}, {"compound_id": 3249991, "pref_name": "NISTERIME", "inchikey": "FSSASQYIDSGHST-PROZPENESA-N", "inchi": "InChI=1S/C25H33ClN2O4/c1-24-12-11-20-18(19(24)9-10-23(24)29)8-3-15-13-22(21(26)14-25(15,20)2)27-32-17-6-4-16(5-7-17)28(30)31/h4-7,15,18-21,23,29H,3,8-14H2,1-2H3/b27-22-/t15-,18-,19-,20-,21+,23-,24-,25-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=N/Oc5ccc(cc5)[N+]([O-])=O)/[C@H](Cl)C[C@]34C)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3436796, "pref_name": "6-IODO-2-[2-(PHENYLAMINO)BENZYL]-3-[5-(2-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YLAMINO]QUINAZOLIN-4(3H)-ONE", "inchikey": "MHUNNBGORSGZME-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H25IN6O2/c31-20-14-15-25-23(17-20)30(39)37(36-28-18-26(34-35-28)22-11-5-7-13-27(22)38)29(33-25)16-19-8-4-6-12-24(19)32-21-9-2-1-3-10-21/h1-15,17,26,32,34,38H,16,18H2,(H,35,36)", "smiles": "Oc1ccccc1C2CC(=NN2)NN3C(=Nc4ccc(I)cc4C3=O)Cc5ccccc5Nc6ccccc6"}, {"compound_id": 3458319, "pref_name": "1-(2-HYDROXYETHOXY)-6-(3-METHOXYPHENYLTHIO)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "IPFWKMLMEOVKRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O5S/c1-9-12(18)15-14(19)16(21-7-6-17)13(9)22-11-5-3-4-10(8-11)20-2/h3-5,8,17H,6-7H2,1-2H3,(H,15,18,19)", "smiles": "COc1cccc(SC2=C(C)C(=O)NC(=O)N2OCCO)c1"}, {"compound_id": 3239957, "pref_name": "1,3-BENZENEDIOL, 5-ETHOXY-", "inchikey": "NCKTXJDJNMSYDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-2-11-8-4-6(9)3-7(10)5-8/h3-5,9-10H,2H2,1H3", "smiles": "CCOc1cc(O)cc(O)c1"}, {"compound_id": 3235399, "pref_name": "KALINITE", "inchikey": "GNHOJBNSNUXZQA-UHFFFAOYSA-J", "inchi": "InChI=1S/Al.K.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;;2*(H2,1,2,3,4);12*1H2/q+3;+1;;;;;;;;;;;;;;/p-4", "smiles": "O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O"}, {"compound_id": 3198905, "pref_name": "PYRAZOXYFEN", "inchikey": "FKERUJTUOYLBKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3", "smiles": "CC1=NN(C(=C1C(=O)C2=C(C=C(C=C2)Cl)Cl)OCC(=O)C3=CC=CC=C3)C"}, {"compound_id": 3252206, "pref_name": "2-METHYL-2-PHENYLPROPANE-1,3-DIOL", "inchikey": "BHEIMYVOVVBWRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-10(7-11,8-12)9-5-3-2-4-6-9/h2-6,11-12H,7-8H2,1H3", "smiles": "CC(CO)(CO)c1ccccc1"}, {"compound_id": 3429641, "pref_name": "N-PHENYL-2-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE ", "inchikey": "PSZMDLFBUVBNPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11FN4OS/c16-9-6-7-12-11(8-9)13(14(21)18-12)19-20-15(22)17-10-4-2-1-3-5-10/h1-8H,(H2,17,20,22)(H,18,19,21)", "smiles": "Fc1ccc2NC(=O)\\C(=N/NC(=S)Nc3ccccc3)\\c2c1"}, {"compound_id": 3437327, "pref_name": "2-((3-(4-(2-HYDROXY-3-METHOXY-5-((4-METHOXYPHENYL)DIAZENYL)BENZYLIDENEAMINO)PHENYLSULFONYL)PHENYLIMINO)METHYL)-6-METHOXY-4-((4-METHOXYPHENYL)DIAZENYL)PHENOL", "inchikey": "BZAGGRYZFZMALG-YKPSVTIPSA-N", "inchi": "InChI=1S/C42H36N6O8S/c1-53-35-14-8-30(9-15-35)45-47-33-20-27(41(49)39(23-33)55-3)25-43-29-12-18-37(19-13-29)57(51,52)38-7-5-6-32(22-38)44-26-28-21-34(24-40(56-4)42(28)50)48-46-31-10-16-36(54-2)17-11-31/h5-26,49-50H,1-4H3/b43-25+,44-26+,47-45+,48-46+", "smiles": "COc1ccc(cc1)N=Nc2cc(OC)c(O)c(\\C=N\\c3ccc(cc3)S(=O)(=O)c4cccc(c4)\\N=C\\c5cc(cc(OC)c5O)N=Nc6ccc(OC)cc6)c2"}, {"compound_id": 3441636, "pref_name": "2-(3-METHOXYPHENYL)-5-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,3,4-OXADIAZOLE", "inchikey": "HIAJVUTYBKYKHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4O2S/c1-7-10(19-16-13-7)12-15-14-11(18-12)8-4-3-5-9(6-8)17-2/h3-6H,1-2H3", "smiles": "COc1cccc(c1)c2oc(nn2)c3snnc3C"}, {"compound_id": 3238023, "pref_name": "3'H-CYCLOPROP[15,16]ANDROSTA-6,15-DIEN-17-ONE, 3-(2,2-DIMETHYL-1-OXOPROPOXY)-15,16-DIHYDRO-5-HYDROXY-, (3\u00c3\u0178,5\u00c3\u0178,15A,16A)-", "inchikey": "FFDPCMQAAUBAQI-BDIDVDKGSA-N", "inchi": "InChI=1S/C25H36O4/c1-22(2,3)21(27)29-14-6-10-24(5)18-8-9-23(4)19(16-12-17(16)20(23)26)15(18)7-11-25(24,28)13-14/h7,11,14-19,28H,6,8-10,12-13H2,1-5H3/t14-,15+,16+,17-,18-,19+,23-,24+,25-/m0/s1", "smiles": "CC(C)(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H]([C@@H]5C[C@@H]5C4=O)[C@@H]3C=C[C@]2(O)C1"}, {"compound_id": 3214098, "pref_name": "BIS(1,1-DIMETHYLETHYL)METHYLNAPHTHALENE", "inchikey": "WJVYWXDAHBLJIM-UHFFFAOYSA-N", "inchi": "InChI=1/C19H26/c1-18(2,3)17(19(4,5)6)16-13-9-11-14-10-7-8-12-15(14)16/h7-13,17H,1-6H3", "smiles": "C=1C=CC2=C(C1)C=CC=C2C(C(C)(C)C)C(C)(C)C"}, {"compound_id": 3253930, "pref_name": "HEPTANAL, CYCLIC ACETAL WITH GLYCEROL", "inchikey": "RTVRNOZYRASYKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h11H,2-9H2,1H3", "smiles": "CCCCCCCOCC(=O)CO"}, {"compound_id": 3251991, "pref_name": "1,1,3-PROPANETRICARBOXYLIC ACID, TRIMETHYL ESTER", "inchikey": "NTXSDWDNMMMUIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O6/c1-13-7(10)5-4-6(8(11)14-2)9(12)15-3/h6H,4-5H2,1-3H3", "smiles": "COC(=O)CCC(C(=O)OC)C(=O)OC"}, {"compound_id": 3220983, "pref_name": "6-AMINO-5-[[4-(2-PHENYLVINYL)-3-SULPHOPHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "HQZBUELDFBBVSZ-RAHMGYBWSA-N", "inchi": "InChI=1/C24H19N3O6S2/c25-22-13-9-18-14-20(34(28,29)30)11-12-21(18)24(22)27-26-19-10-8-17(23(15-19)35(31,32)33)7-6-16-4-2-1-3-5-16/h1-15H,25H2,(H,28,29,30)(H,31,32,33)", "smiles": "O=S(=O)(O)C1=CC=C2C(C=CC(N)=C2N=NC3=CC=C(C=CC=4C=CC=CC4)C(=C3)S(=O)(=O)O)=C1"}, {"compound_id": 3219430, "pref_name": "1,2,3,4,5,6,7,8-OCTAHYDROPHENANTHRENE", "inchikey": "YSZLFGZFQTTZIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h9-10H,1-8H2", "smiles": "C1CCc2c3CCCCc3ccc2C1"}, {"compound_id": 2324293, "pref_name": "LAROTAXEL", "inchikey": "DXOJIXGRFSHVKA-BZVZGCBYSA-N", "inchi": "InChI=1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/t28-,29+,30-,32+,33-,34-,35+,37+,43-,44+,45-/m1/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C"}, {"compound_id": 3458414, "pref_name": "5-((3,6-DIBENZYL-5-HYDROXY-2-OXO-4-PHENETHYLTETRAHYDROPYRIMIDIN-1(2H)-YL)METHYL)-2-FLUOROBENZONITRILE", "inchikey": "DGXSQEWJDPUAGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H32FN3O2/c35-30-18-16-28(20-29(30)22-36)24-38-32(21-26-12-6-2-7-13-26)33(39)31(19-17-25-10-4-1-5-11-25)37(34(38)40)23-27-14-8-3-9-15-27/h1-16,18,20,31-33,39H,17,19,21,23-24H2", "smiles": "OC1C(CCc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4ccc(F)c(c4)C#N)C1Cc5ccccc5"}, {"compound_id": 3214480, "pref_name": "1-CHLORO-1-FLUOROETHYLENE", "inchikey": "FPBWSPZHCJXUBL-UHFFFAOYSA-N", "inchi": "InChI=1/C2H2ClF/c1-2(3)4/h1H2", "smiles": "FC(Cl)=C"}, {"compound_id": 3248894, "pref_name": "PEGANINE", "inchikey": "YIICVSCAKJMMDJ-SNVBAGLBSA-N", "inchi": "InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m1/s1", "smiles": "O[C@@H]1CCN2CC3=CC=CC=C3N=C12"}, {"compound_id": 3448955, "pref_name": "2-ALLYL-1-ETHOXY-4-(ISOPENTYLOXY)BENZENE", "inchikey": "CMSCOBIMZOTSHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-5-7-14-12-15(18-11-10-13(3)4)8-9-16(14)17-6-2/h5,8-9,12-13H,1,6-7,10-11H2,2-4H3", "smiles": "CCOc1ccc(OCCC(C)C)cc1CC=C"}, {"compound_id": 3225181, "pref_name": "1,2,3,8-TETRACHLORODIBENZOFURAN", "inchikey": "KFQRHGKKSHJMCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-2-8-6(3-5)10-9(17-8)4-7(14)11(15)12(10)16/h1-4H", "smiles": "ClC1=CC2=C(OC3=C2C(Cl)=C(Cl)C(Cl)=C3)C=C1"}, {"compound_id": 3431782, "pref_name": "TRIBENURON METHYL", "inchikey": "VLCQZHSMCYCDJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)", "smiles": "COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2"}, {"compound_id": 3430668, "pref_name": "4-(2,5-DIMETHOXYPHENYL)-6-(3,4,5-TRIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "UJPMQLWDICTRKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O5S/c1-24-13-6-7-17(25-2)14(10-13)16-11-15(22-21(29)23-16)12-8-18(26-3)20(28-5)19(9-12)27-4/h6-11,16H,1-5H3,(H2,22,23,29)", "smiles": "COc1ccc(OC)c(c1)C2NC(=S)NC(=C2)c3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3211114, "pref_name": "N-BUTYLTIN TRICHLORIDE", "inchikey": "YMLFYGFCXGNERH-UHFFFAOYSA-K", "inchi": "InChI=1/C4H9.3ClH.Sn/c1-3-4-2;;;;/h1,3-4H2,2H3;3*1H;/q;;;;+3/p-3/rC4H9Sn.3ClH/c1-2-3-4-5;;;/h2-4H2,1H3;3*1H/q+3;;;/p-3", "smiles": "[Cl-].[Cl-].[Cl-].[Sn+3]CCCC"}, {"compound_id": 3456460, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5,6-DIMETHOXY-5-METHYL-7-NITRO-2,3,5,6-TETRAHYDRO-1H-PYRROLO[1,2-A]IMIDAZOLE", "inchikey": "XAYBFOISZSSFGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN4O4/c1-15(24-3)13(23-2)12(20(21)22)14-18(6-7-19(14)15)9-10-4-5-11(16)17-8-10/h4-5,8,13H,6-7,9H2,1-3H3", "smiles": "COC1C(=C2N(Cc3ccc(Cl)nc3)CCN2C1(C)OC)[N+](=O)[O-]"}, {"compound_id": 3433675, "pref_name": "4-METHYL-N-(16-OXOAZACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "JAZXESGVMWDPAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H36N2O3S/c1-19-14-16-21(17-15-19)28(26,27)24-20-11-8-6-4-2-3-5-7-9-13-22(25)23-18-10-12-20/h14-17,20,24H,2-13,18H2,1H3,(H,23,25)", "smiles": "Cc1ccc(cc1)S(=O)(=O)NC2CCCCCCCCCCC(=O)NCCC2"}, {"compound_id": 3437134, "pref_name": "N-PROPYL-2-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)ACETAMIDE", "inchikey": "IZMKIDHFOSLAQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O2S/c1-2-5-14-10(17)8-19-12-16-15-11(18-12)9-4-3-6-13-7-9/h3-4,6-7H,2,5,8H2,1H3,(H,14,17)", "smiles": "CCCNC(=O)CSc1oc(nn1)c2cccnc2"}, {"compound_id": 3244508, "pref_name": "9-FLUORENONE", "inchikey": "YLQWCDOCJODRMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H", "smiles": "c1ccc2c(c1)c1ccccc1C2=O"}, {"compound_id": 3198006, "pref_name": "ACETOPHENONE, TETRACHLORO DERIVATIVE", "inchikey": "VLTJQHYMIFWMOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl4O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4H", "smiles": "Clc1ccccc1C(=O)C(Cl)(Cl)Cl"}, {"compound_id": 3431611, "pref_name": "4-(4-((4-BROMOPHENYL)(HYDROXYIMINO)METHYL)PYRIMIDIN-2-YLAMINO)BENZONITRILE ", "inchikey": "GCDLDUXDSLUYPV-ULJHMMPZSA-N", "inchi": "InChI=1S/C18H12BrN5O/c19-14-5-3-13(4-6-14)17(24-25)16-9-10-21-18(23-16)22-15-7-1-12(11-20)2-8-15/h1-10,25H,(H,21,22,23)/b24-17-", "smiles": "O\\N=C(\\c1ccc(Br)cc1)/c2ccnc(Nc3ccc(cc3)C#N)n2"}, {"compound_id": 3221271, "pref_name": "3,4P-DIHYDROXYFAVONE", "inchikey": "GPGOCTLAUAHUQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-10-7-5-9(6-8-10)15-14(18)13(17)11-3-1-2-4-12(11)19-15/h1-8,16,18H", "smiles": "c1ccc2c(c1)c(=O)c(c(c1ccc(cc1)O)o2)O"}, {"compound_id": 3204229, "pref_name": "PROPANENITRILE, 3-[(2-HYDROXYPROPYL)AMINO", "inchikey": "FRPNNEBJBVHETK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O/c1-6(9)5-8-4-2-3-7/h6,8-9H,2,4-5H2,1H3", "smiles": "CC(O)CNCCC#N"}, {"compound_id": 3458290, "pref_name": "1-(2-FLUORO-4-METHOXYPHENYL)-3-(2,4,5-TRIMETHOXYPHENYL)PROP-2-ENE-1-ONE", "inchikey": "HXYNMVMCEAQBTC-VMPITWQZSA-N", "inchi": "InChI=1S/C19H19FO5/c1-22-13-6-7-14(15(20)10-13)16(21)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11H,1-4H3/b8-5+", "smiles": "COc1ccc(C(=O)\\C=C\\c2cc(OC)c(OC)cc2OC)c(F)c1"}, {"compound_id": 3253960, "pref_name": "[5,5'-BIPYRIMIDINE]-2,2',4,4',6,6'(1H,1'H,3H,3'H,5H,5'H)-HEXONE, 5,5'-DIHYDROXY-", "inchikey": "IWDDXZKCDHOOSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N4O8/c13-1-7(19,2(14)10-5(17)9-1)8(20)3(15)11-6(18)12-4(8)16/h19-20H,(H2,9,10,13,14,17)(H2,11,12,15,16,18)", "smiles": "OC1(C(=O)NC(=O)NC1=O)C1(O)C(=O)NC(=O)NC1=O"}, {"compound_id": 3225537, "pref_name": "RANITIDINE TP 26", "inchikey": "IUPASFUVYXSFEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O4S/c1-12-11(6-14(16)17)13-4-5-19-8-10-3-2-9(7-15)18-10/h2-3,7,11-13H,4-6,8H2,1H3", "smiles": "CNC(C[N+]([O-])=O)NCCSCC1=CC=C(O1)C=O"}, {"compound_id": 3242031, "pref_name": "PHENANTHRENE-9-CARBALDEHYDE", "inchikey": "QECIGCMPORCORE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H", "smiles": "O=Cc1c2ccccc2c2ccccc2c1"}, {"compound_id": 3246555, "pref_name": "METHYL AZIRIDINE-2-CARBOXYLATE", "inchikey": "WWDHGOLBPBWCNJ-GXXSWWTOSA-N", "inchi": "InChI=1S/C48H84O14/c1-13-38-43(10,53)18-17-39(58-38)44(11)23-30(7)48(56,62-44)45(12)19-16-35(59-45)41(50)47(55)29(6)21-26(3)37(61-47)24-46(54)28(5)14-15-34(60-46)31(8)33(49)22-36-25(2)20-27(4)40(57-36)32(9)42(51)52/h25-41,49-50,53-56H,13-24H2,1-12H3,(H,51,52)/t25-,26+,27+,28+,29-,30-,31+,32-,33-,34-,35+,36+,37-,38+,39-,40+,41-,43-,44+,45+,46-,47-,48-/m1/s1", "smiles": "CC[C@H]1[C@](CC[C@@H](O1)[C@@]2(C[C@H]([C@@](O2)([C@@]3(CC[C@H](O3)[C@H]([C@]4([C@@H](C[C@@H]([C@H](O4)C[C@@]5([C@H](CC[C@@H](O5)[C@@H](C)[C@@H](C[C@H]6[C@@H](C[C@@H]([C@H](O6)[C@@H](C)C(=O)O)C)C)O)C)O)C)C)O)O)C)O)C)C)(C)O"}, {"compound_id": 2321459, "pref_name": "HEXAMETHYL PARAROSANILINE", "inchikey": "LGLFFNDHMLKUMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1", "smiles": "CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1"}, {"compound_id": 2126516, "pref_name": "DOXORUBICIN", "inchikey": "AOJJSUZBOXZQNB-TZSSRYMLSA-N", "inchi": "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1"}, {"compound_id": 3431999, "pref_name": "1-(3-PHENOXYPROPYL)-1H-IMIDAZOLE ", "inchikey": "SZQUYCHMYGBJGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O/c1-2-5-12(6-3-1)15-10-4-8-14-9-7-13-11-14/h1-3,5-7,9,11H,4,8,10H2", "smiles": "C(COc1ccccc1)Cn2ccnc2"}, {"compound_id": 3206209, "pref_name": "2,2',4,4'-TETRACHLOROBIPHENYL (PCB 47)", "inchikey": "QORAVNMWUNPXAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H", "smiles": "Clc1cc(Cl)c(cc1)c1c(Cl)cc(Cl)cc1"}, {"compound_id": 3427631, "pref_name": 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"PZSKNRGOJRKXFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O/c1-7-11-10(13-12-7)9(14)8-5-3-2-4-6-8/h2-3,8-9,14H,4-6H2,1H3,(H,11,12,13)", "smiles": "Cc1nnc([nH]1)C(O)C2CCC=CC2"}, {"compound_id": 3221194, "pref_name": "4-HYDROXYPHENYTOIN GLUCURONIDE", "inchikey": "RCYKZSJKDMUDIE-MXYJCWFVSA-N", "inchi": "InChI=1S/C21H20N2O9/c24-13-14(25)16(17(27)28)32-18(15(13)26)31-12-8-6-11(7-9-12)21(10-4-2-1-3-5-10)19(29)22-20(30)23-21/h1-9,13-16,18,24-26H,(H,27,28)(H2,22,23,29,30)/t13-,14-,15+,16-,18?,21?/m0/s1", "smiles": "c1ccc(cc1)C1(c2ccc(cc2)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C(=NC(=N1)O)O"}, {"compound_id": 3215852, "pref_name": "DODECYLPARABEN", "inchikey": "BAYSQTBAJQRACX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-19(21)17-12-14-18(20)15-13-17/h12-15,20H,2-11,16H2,1H3", "smiles": "CCCCCCCCCCCCOC(=O)c1ccc(O)cc1"}, {"compound_id": 3251100, "pref_name": "N-[4-BROMO-2-(2-FLUOROBENZOYL)PHENYL]-2-CHLOROACETAMIDE", "inchikey": "HOQSGKIDIDLTAG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10BrClFNO2/c16-9-5-6-13(19-14(20)8-17)11(7-9)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20)", "smiles": "O=C(C=1C=CC=CC1F)C2=CC(Br)=CC=C2NC(=O)CCl"}, {"compound_id": 3200412, "pref_name": "3-HYDROXYQUINIDINE", "inchikey": "BSRUJCFCZKMFMB-LGWHJFRWSA-N", "inchi": "InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18+,19-,20+/m0/s1", "smiles": "C=C[C@]1(CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2ccc(cc12)OC)O)O"}, {"compound_id": 3453022, "pref_name": "3-CARBOXAMIDO-8-CHLORO-4-OXO-2-PYRROLIDINO-4H-PYRIMIDO [2,1-B][1,3]BENZOTHIAZOLE", "inchikey": "UZCFOEDQXQJGGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN4O2S/c16-8-3-4-9-10(7-8)23-15-18-13(19-5-1-2-6-19)11(12(17)21)14(22)20(9)15/h3-4,7H,1-2,5-6H2,(H2,17,21)", "smiles": "NC(=O)C1=C(N=C2Sc3cc(Cl)ccc3N2C1=O)N4CCCC4"}, {"compound_id": 3441089, "pref_name": "2-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRAZINE", "inchikey": 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"O(C1=CC=C(C=C1)C2CCC3OC32)CC4OC4"}, {"compound_id": 3445361, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 2,5-DIFLUOROBENZOATE", "inchikey": "PSAYOKXQFRZVAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F2NO4/c18-10-5-6-14(19)13(9-10)17(23)24-8-7-20-15(21)11-3-1-2-4-12(11)16(20)22/h1-6,9H,7-8H2", "smiles": "Fc1ccc(F)c(c1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3209375, "pref_name": "N-ISOBUTYLCYCLOHEXYLAMINE", "inchikey": "ARHUUPGCYHESJV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21N/c1-9(2)8-11-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3", "smiles": "N(CC(C)C)C1CCCCC1"}, {"compound_id": 3428819, "pref_name": "12-(2-{1-[3-(3-METHYL-INDOL-1-YL)-PROPYL]-1H-INDOL-3-YL}-ACETYLAMINO)-DODECANOIC ACID ", "inchikey": "NDQUNPOJZCDCAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H45N3O3/c1-27-25-36(31-18-12-10-16-29(27)31)22-15-23-37-26-28(30-17-11-13-19-32(30)37)24-33(38)35-21-14-8-6-4-2-3-5-7-9-20-34(39)40/h10-13,16-19,25-26H,2-9,14-15,20-24H2,1H3,(H,35,38)(H,39,40)", "smiles": "Cc1cn(CCCn2cc(CC(=O)NCCCCCCCCCCCC(=O)O)c3ccccc23)c4ccccc14"}, {"compound_id": 2320965, "pref_name": "CHOLATE", "inchikey": "FNVLMBBATOHQQV-GVCNFLCJSA-N", "inchi": "InChI=1S/C25H42O5/c1-14(5-8-22(29)30)17-6-7-18-24(17,3)21(28)13-19-23(2)10-9-16(26)11-15(23)12-20(27)25(18,19)4/h14-21,26-28H,5-13H2,1-4H3,(H,29,30)/t14-,15+,16-,17-,18-,19-,20-,21+,23+,24-,25+/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@@H](O)[C@@]21C"}, {"compound_id": 3258490, "pref_name": "4-CHLORO-3-METHYLBENZOIC ACID", "inchikey": "MRUKIIWRMSYKML-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)", "smiles": "Cc1cc(ccc1Cl)C(O)=O"}, {"compound_id": 3245553, "pref_name": "BIS[1-ISOPROPYL-2,2-DIMETHYL-3-(2-METHYL-1-OXOPROPOXY)PROPYL] ADIPATE", "inchikey": "OBTPBXTVFUGBNW-UHFFFAOYSA-N", "inchi": "InChI=1/C30H54O8/c1-19(2)25(29(9,10)17-35-27(33)21(5)6)37-23(31)15-13-14-16-24(32)38-26(20(3)4)30(11,12)18-36-28(34)22(7)8/h19-22,25-26H,13-18H2,1-12H3", "smiles": "O=C(OC(C(C)C)C(C)(C)COC(=O)C(C)C)CCCCC(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C"}, {"compound_id": 3225860, "pref_name": "MC\u2010LHTY", "inchikey": "DBXKFHRYAHVEAX-NCUDYEQPSA-N", "inchi": "InChI=1S/C53H73N7O13/c1-29(2)26-42-51(68)59-45(53(71)72)33(6)47(64)56-40(23-19-36-17-20-38(61)21-18-36)50(67)55-39(22-16-30(3)27-31(4)43(73-10)28-37-14-12-11-13-15-37)32(5)46(63)57-41(52(69)70)24-25-44(62)60(9)35(8)49(66)54-34(7)48(65)58-42/h11-18,20-22,27,29,31-34,39-43,45,61H,8,19,23-26,28H2,1-7,9-10H3,(H,54,66)(H,55,67)(H,56,64)(H,57,63)(H,58,65)(H,59,68)(H,69,70)(H,71,72)/b22-16+,30-27+/t31-,32-,33-,34+,39-,40-,41+,42-,43-,45+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3221457, "pref_name": "4-[[5-[[4-CHLORO-6-[(3-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "QMKVGLRKOOGFPU-UHFFFAOYSA-N", "inchi": "InChI=1/C25H18ClN9O12S3/c26-23-29-24(27-12-2-1-3-16(10-12)49(42,43)44)31-25(30-23)28-13-4-9-18(50(45,46)47)17(11-13)32-33-19-20(22(37)38)34-35(21(19)36)14-5-7-15(8-6-14)48(39,40)41/h1-11,19H,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,27,28,29,30,31)", "smiles": "O=C(O)C1=NN(C(=O)C1N=NC2=CC(=CC=C2S(=O)(=O)O)NC3=NC(Cl)=NC(=N3)NC4=CC=CC(=C4)S(=O)(=O)O)C5=CC=C(C=C5)S(=O)(=O)O"}, {"compound_id": 3436672, "pref_name": "5-METHYL-11-(4-METHYLPIPERAZIN-1-YL)-5H-INDOLO[2,3-B]QUINOLINE", "inchikey": "MGOXNDITRHCRKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4/c1-23-11-13-25(14-12-23)20-16-8-4-6-10-18(16)24(2)21-19(20)15-7-3-5-9-17(15)22-21/h3-10H,11-14H2,1-2H3", "smiles": "CN1CCN(CC1)c2c3ccccc3n(C)c4nc5ccccc5c24"}, {"compound_id": 3429554, "pref_name": "5-(4-FLUOROPHENYL)-N-PHENYL-1,3,4-THIADIAZOL-2-AMINE ", "inchikey": "CVBATCIVDLMXEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10FN3S/c15-11-8-6-10(7-9-11)13-17-18-14(19-13)16-12-4-2-1-3-5-12/h1-9H,(H,16,18)", "smiles": "Fc1ccc(cc1)c2nnc(Nc3ccccc3)s2"}, {"compound_id": 3211124, "pref_name": "EFLUCIMIBE", "inchikey": "FRPGWHUNVVKIGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H39NOS/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(26)24-21-17-18(2)23(25)20(4)19(21)3/h17,25H,5-16H2,1-4H3,(H,24,26)", "smiles": "CCCCCCCCCCCCCC(=S)Nc1cc(C)c(O)c(C)c1C"}, {"compound_id": 3207573, "pref_name": "METHYL N-(3-AMINO-2,4,6-TRIIODOBENZOYL)-N-PHENYL-\u00df-ALANINATE", "inchikey": "FXFJGDGAESIFGG-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15I3N2O3/c1-25-13(23)7-8-22(10-5-3-2-4-6-10)17(24)14-11(18)9-12(19)16(21)15(14)20/h2-6,9H,7-8,21H2,1H3", "smiles": "O=C(OC)CCN(C(=O)C=1C(I)=CC(I)=C(N)C1I)C=2C=CC=CC2"}, {"compound_id": 3460864, "pref_name": "TERT-BUTYL(4S,7R,9S,10S,14S,17S)-14-(2-AMINO-2-OXOETHYL)-9-HYDROXY-10-ISOBUTYL-4,7,18-TRIMETHYL-3,6,13,16-TETRAOXO-1-PHENYL-2,5,11,15-TETRAAZANONADECAN-17-YLCARBAMATE", "inchikey": "GYJMWEKMEOODAY-RFVBRMQKSA-N", "inchi": "InChI=1S/C35H58N6O8/c1-20(2)15-25(27(42)16-22(5)31(45)39-23(6)32(46)38-18-24-13-11-10-12-14-24)37-19-28(43)26(17-29(36)44)40-33(47)30(21(3)4)41-34(48)49-35(7,8)9/h10-14,20-23,25-27,30,37,42H,15-19H2,1-9H3,(H2,36,44)(H,38,46)(H,39,45)(H,40,47)(H,41,48)/t22-,23+,25+,26+,27+,30+/m1/s1", "smiles": "CC(C)C[C@H](NCC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1"}, {"compound_id": 3213804, "pref_name": "4-AMINO-6-(2-AMINO-1,6-DIMETHYL-4-PYRIMIDINIOAMINO)-1,2-DIMETHYLQUINOLINIUM DICHLORIDE", "inchikey": "KMJWBVJQFGRCEB-UHFFFAOYSA-O", "inchi": "InChI=1/C17H20N6/c1-10-7-14(18)13-9-12(5-6-15(13)22(10)3)20-16-8-11(2)23(4)17(19)21-16/h5-9,18H,1-4H3,(H2,19,20,21)/p+1", "smiles": "N=C1N=C(C=C(N1C)C)NC=2C=CC=3C(C2)=C(N)C=C([N+]3C)C"}, {"compound_id": 3192874, "pref_name": "ISOMARTICIN", "inchikey": "HNMWDXUKPJZOQD-XPBDJYBLSA-N", "inchi": "InChI=1S/C18H16O9/c1-18-5-6-11(8(26-18)4-10(27-18)17(23)24)16(22)12-7(19)3-9(25-2)15(21)13(12)14(6)20/h3,8,10,20,22H,4-5H2,1-2H3,(H,23,24)/t8?,10-,18?/m1/s1", "smiles": "CC12CC3=C(C4=C(C(=O)C=C(C4=O)OC)C(=C3C(O1)C[C@@H](O2)C(=O)O)O)O"}, {"compound_id": 3248191, "pref_name": "3-THIAZOLIDINEACETIC ACID, 5-(3-METHYL-4-PHENYL-2(3H)-THIAZOLYLIDENE)-4-OXO-2-THIOXO-", "inchikey": "NGCHMQBCOUHPJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3S3/c1-16-10(9-5-3-2-4-6-9)8-22-14(16)12-13(20)17(7-11(18)19)15(21)23-12/h2-6,8H,7H2,1H3,(H,18,19)/b14-12+", "smiles": "Cn1/c(=C/2SC(=S)N(CC(=O)O)C2=O)/scc1c1ccccc1"}, {"compound_id": 3200211, "pref_name": "PRALLETHRIN", "inchikey": "SMKRKQBMYOFFMU-DRXWIORDSA-N", "inchi": "InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3/t14-,16?,17+/m0/s1", "smiles": "CC(C)=C[C@H]1[C@H](C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C"}, {"compound_id": 3232058, "pref_name": "ACETIC ACID, (2-BENZOTHIAZOLYLTHIO)-", "inchikey": "ZZUQWNYNSKJLPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)", "smiles": "OC(=O)CSc1nc2c(s1)cccc2"}, {"compound_id": 3236531, "pref_name": "1-(2-METHOXYPHENETHYL)PIPERAZINE", "inchikey": "SMYVCLYJLPIIME-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20N2O/c1-16-13-5-3-2-4-12(13)6-9-15-10-7-14-8-11-15/h2-5,14H,6-11H2,1H3", "smiles": "O(C=1C=CC=CC1CCN2CCNCC2)C"}, {"compound_id": 3242378, "pref_name": "IOXOTRIZOIC ACID", "inchikey": "KISFRFNQZTVXGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9I3N2O5/c1-3(18)15-9-6(12)5(11(20)21)7(13)10(8(9)14)16-4(19)2-17/h17H,2H2,1H3,(H,15,18)(H,16,19)(H,20,21)", "smiles": "CC(=O)Nc1c(I)c(NC(=O)CO)c(I)c(C(O)=O)c1I"}, {"compound_id": 3242404, "pref_name": "K 351", "inchikey": "OMCPLEZZPVJJIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O6/c1-10(2)16-7-12(18)8-21-14-5-3-4-11-6-13(23-17(19)20)9-22-15(11)14/h3-5,10,12-13,16,18H,6-9H2,1-2H3", "smiles": "CC(C)NCC(O)COc1cccc2CC(COc12)O[N+]([O-])=O"}, {"compound_id": 3460504, "pref_name": "2-METHOXY-4-(5'-7'-DIMETHOXY-4-OXOCHROMAN-2-YL)PHENYLPHENYLCARBAMATE", "inchikey": "PEMSSGWSOFHZQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23NO7/c1-29-17-12-22(31-3)24-18(27)14-20(32-23(24)13-17)15-9-10-19(21(11-15)30-2)33-25(28)26-16-7-5-4-6-8-16/h4-13,20H,14H2,1-3H3,(H,26,28)", "smiles": "COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccc(OC(=O)Nc4ccccc4)c(OC)c3"}, {"compound_id": 3201171, "pref_name": "2,6-DIBENZYLIDENECYCLOHEXAN-1-ONE", "inchikey": "CTKKGXDAWIAYSA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18O/c21-20-18(14-16-8-3-1-4-9-16)12-7-13-19(20)15-17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2", "smiles": "O=C1C(=CC=2C=CC=CC2)CCCC1=CC=3C=CC=CC3"}, {"compound_id": 3258622, "pref_name": "PHENOL, 4-CHLORO-3,5-DIMETHYL-, TRIESTER WITH BORIC ACID (H3BO3)", "inchikey": "FABFFRBRJHMMPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24BCl3O3/c1-13-7-19(8-14(2)22(13)26)29-25(30-20-9-15(3)23(27)16(4)10-20)31-21-11-17(5)24(28)18(6)12-21/h7-12H,1-6H3", "smiles": "Cc1cc(OB(Oc2cc(C)c(Cl)c(C)c2)Oc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl"}, {"compound_id": 3460919, "pref_name": "BRUCEOSIDE-B", "inchikey": "JMEAKUYWADWLJX-VIQPZYPASA-N", "inchi": "InChI=1S/C32H42O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h6,13,15-16,18-21,23-26,28,33,36-40H,7-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23+,24+,25+,26-,28-,30-,31+,32+/m0/s1", "smiles": "COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24"}, {"compound_id": 3220617, "pref_name": "3-CHLORO-2-METHYLPROPYL(DIMETHYL)AMINE", "inchikey": "UGXACBBAXFABGT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14ClN/c1-6(4-7)5-8(2)3/h6H,4-5H2,1-3H3", "smiles": "CC(CCl)CN(C)C"}, {"compound_id": 3450586, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(ETHYLTHIO)METHYL)PHENYL)-1,1,1-TRIFLUOROMETHANESULFONAMIDE", "inchikey": "PYCIPOVCMDKXTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18F3N3O4S2/c1-4-27-14(15-20-12(25-2)9-13(21-15)26-3)10-7-5-6-8-11(10)22-28(23,24)16(17,18)19/h5-9,14,22H,4H2,1-3H3", "smiles": "CCSC(c1ccccc1NS(=O)(=O)C(F)(F)F)c2nc(OC)cc(OC)n2"}, {"compound_id": 3246289, "pref_name": "4-PROPYLCYCLOHEXANONE", "inchikey": "NQEDLIZOPMNZMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-2-3-8-4-6-9(10)7-5-8/h8H,2-7H2,1H3", "smiles": "O=C1CCC(CCC)CC1"}, {"compound_id": 3454981, "pref_name": "(E)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANO-N-METHYLHEXANIMIDAMIDE", "inchikey": "PZWNSVTWQFYBGF-NBVRZTHBSA-N", "inchi": "InChI=1S/C14H19ClN4/c1-3-4-5-6-14(18-11-16)19(2)10-12-7-8-13(15)17-9-12/h7-9H,3-6,10H2,1-2H3/b18-14+", "smiles": "CCCCC\\C(=N/C#N)\\N(C)Cc1ccc(Cl)nc1"}, {"compound_id": 3242618, "pref_name": "BIS(P-CHLOROPHENYL) DISELENIDE", "inchikey": "DVGQWQMPCZYJLR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8Cl2Se2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H", "smiles": "Clc1ccc([Se][Se]c2ccc(Cl)cc2)cc1"}, {"compound_id": 3200250, "pref_name": "N-((4-(CHLOROMETHYL)PHENYL)METHYL)ACRYLAMIDE", "inchikey": "KBMXUXBJBNFPRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO/c1-2-11(14)13-8-10-5-3-9(7-12)4-6-10/h2-6H,1,7-8H2,(H,13,14)", "smiles": "ClCc1ccc(CNC(=O)C=C)cc1"}, {"compound_id": 3429914, "pref_name": "2-(2-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYLIDENE)HYDRAZINYL)-1,4,5,6-TETRAHYDROPYRIMIDINE ", "inchikey": "VETHFKMPZFBLAN-FOKLQQMPSA-N", "inchi": "InChI=1S/C18H18BrClN4O/c19-15-4-7-17(25-12-13-2-5-16(20)6-3-13)14(10-15)11-23-24-18-21-8-1-9-22-18/h2-7,10-11H,1,8-9,12H2,(H2,21,22,24)/b23-11+", "smiles": "Clc1ccc(COc2ccc(Br)cc2\\C=N\\NC3=NCCCN3)cc1"}, {"compound_id": 3203716, "pref_name": "PENICILLIN G", "inchikey": "JGSARLDLIJGVTE-MBNYWOFBSA-N", "inchi": "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)O)C"}, {"compound_id": 3456688, "pref_name": "1,1,1-TRIFLUORO-3-(3-(TRIFLUOROMETHYL)PHENYLTHIO)PROPAN-2-ONE", "inchikey": "RMICEXAWAMXYJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6F6OS/c11-9(12,13)6-2-1-3-7(4-6)18-5-8(17)10(14,15)16/h1-4H,5H2", "smiles": "FC(F)(F)C(=O)CSc1cccc(c1)C(F)(F)F"}, {"compound_id": 3209779, "pref_name": "17ALPHA-ETHYLESTRADIOL 3-METHYL ETHER", "inchikey": "NVYBDSYHTNOJSQ-MJCUULBUSA-N", "inchi": "InChI=1S/C21H30O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h6,8,13,17-19,22H,4-5,7,9-12H2,1-3H3/t17-,18-,19+,20?,21+/m1/s1", "smiles": "CC[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(OC)c4)[C@H]3CC[C@]12C"}, {"compound_id": 3204611, "pref_name": "SODIUM 3-[2-[(3-ETHYL-4-OXO-2-THIOXOTHIAZOLIDIN-5-YLIDENE)ETHYLIDENE]PYRROLIDIN-1-YL]PROPYL SULPHATE", "inchikey": "PLZOUGJAKFQCQV-UHFFFAOYSA-M", "inchi": "InChI=1/C14H20N2O5S3.Na/c1-2-16-13(17)12(23-14(16)22)7-6-11-5-3-8-15(11)9-4-10-21-24(18,19)20;/h6-7H,2-5,8-10H2,1H3,(H,18,19,20);/q;+1/p-1", "smiles": "[Na+].O=C1C(SC(=S)N1CC)=CC=C2N(CCCOS(=O)(=O)[O-])CCC2"}, {"compound_id": 3224483, "pref_name": "DEXAMETHASONE-21-ACETATE", "inchikey": "AKUJBENLRBOFTD-RPRRAYFGSA-N", "inchi": "InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O"}, {"compound_id": 3245887, "pref_name": "(Z)-HEPT-3-EN-1-OL", "inchikey": "SDZQUCJFTUULJX-PLNGDYQASA-N", "inchi": "InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h4-5,8H,2-3,6-7H2,1H3", "smiles": "CCCC=C/CCO"}, {"compound_id": 3249641, "pref_name": "6\u00df,9-DIFLUORO-11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "RWKMFNKALGKSFN-CYBFZDFUSA-N", "inchi": "InChI=1/C25H30F2O7/c1-13(28)33-12-21(32)24(34-14(2)29)8-6-16-17-10-19(26)18-9-15(30)5-7-22(18,3)25(17,27)20(31)11-23(16,24)4/h5,7,9,16-17,19-20,31H,6,8,10-12H2,1-4H3", "smiles": "CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)OC(=O)C"}, {"compound_id": 2324072, "pref_name": "ELTANEXOR", "inchikey": "JFBAVWVBLRIWHM-AWNIVKPZSA-N", "inchi": "InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/b13-6+", "smiles": "NC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1"}, {"compound_id": 3257429, "pref_name": "PERFLUOROEICOSYL IODIDE", "inchikey": "AQDHOJSLSYFQND-UHFFFAOYSA-N", "inchi": "InChI=1S/C20F41I/c21-1(22,3(25,26)5(29,30)7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(53,54)19(57,58)59)2(23,24)4(27,28)6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)18(55,56)20(60,61)62", "smiles": "FC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(I)F"}, {"compound_id": 3122993, "pref_name": "CUDETAXESTAT", "inchikey": "NMDFAQXLJQRHMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15Cl2F2N3O2S/c1-2-8-27-10-11(9-26-27)28-18-13(6-7-14(22)17(18)25)19(20(28)23)31-15-5-3-4-12(16(15)24)21(29)30/h3-7,9-10H,2,8H2,1H3,(H,29,30)", "smiles": "CCCn1cc(-n2c(Cl)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1"}, {"compound_id": 3437893, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(PHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "FHOJXOYVCZWRES-NVQSTNCTSA-N", "inchi": "InChI=1S/C28H25ClN4O2/c1-35-24-14-12-20(13-15-24)25-19-26(34)33(23-11-7-8-21(29)18-23)28(32-16-5-6-17-32)27(25)31-30-22-9-3-2-4-10-22/h2-4,7-15,18-19H,5-6,16-17H2,1H3/b31-30+", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2N=Nc3ccccc3)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3199954, "pref_name": "N2-[(1,1-DIMETHYLETHOXY)CARBONYL]-N6-[(PHENYLMETHOXY)CARBONYL]-L-LYSINE", "inchikey": "BDHUTRNYBGWPBL-HNNXBMFYSA-N", "inchi": "InChI=1/C19H28N2O6/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)", "smiles": "O=C(OCC=1C=CC=CC1)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O"}, {"compound_id": 3201218, "pref_name": "P-((1,2-DIHYDRO-2-OXOOXAZOLO(5,4-D)PYRIMIDIN-5-YL)AMINO)BENZENESULPHONAMIDE", "inchikey": "XBASUSSOCXMTPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N5O4S/c12-21(18,19)7-3-1-6(2-4-7)14-10-13-5-8-9(16-10)20-11(17)15-8/h1-5H,(H,15,17)(H2,12,18,19)(H,13,14,16)", "smiles": "NS(=O)(=O)c1ccc(Nc2ncc3[nH]c(=O)oc3n2)cc1"}, {"compound_id": 3213413, "pref_name": "2-(PROPANE-1-SULFONYL)ANILINE", "inchikey": "DEQVKVCODPHASQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO2S/c1-2-7-13(11,12)9-6-4-3-5-8(9)10/h3-6H,2,7,10H2,1H3", "smiles": "O=S(=O)(C=1C=CC=CC1N)CCC"}, {"compound_id": 3250037, "pref_name": "2,3-DIHYDRO-4H-1,2,3-TRIAZOL-4-ONATO", "inchikey": "QEASJVYPHMYPJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6)", "smiles": "Oc1cnn[nH]1"}, {"compound_id": 3450815, "pref_name": "6-ETHYL-2-PHENETHYLOXY-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "RIRNBANSROKMKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19O3PS/c1-2-14-8-9-17-16(12-14)13-19-21(22,20-17)18-11-10-15-6-4-3-5-7-15/h3-9,12H,2,10-11,13H2,1H3", "smiles": "CCc1ccc2OP(=S)(OCCc3ccccc3)OCc2c1"}, {"compound_id": 3244352, "pref_name": "5-METHYLSALICYLIC ACID", "inchikey": "DLGBEGBHXSAQOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)", "smiles": "Cc1cc(C(=O)O)c(O)cc1"}, {"compound_id": 3460411, "pref_name": "(S,E)-7-HYDROXY-1-(PIPERIDIN-1-YL)TETRADEC-4-EN-1-ONE", "inchikey": "MVSMUADAMDWXNS-YOCVDRLZSA-N", "inchi": "InChI=1S/C19H35NO2/c1-2-3-4-5-8-13-18(21)14-9-6-10-15-19(22)20-16-11-7-12-17-20/h6,9,18,21H,2-5,7-8,10-17H2,1H3/b9-6+/t18-/m0/s1", "smiles": "CCCCCCC[C@H](O)C\\C=C\\CCC(=O)N1CCCCC1"}, {"compound_id": 3221401, "pref_name": "ETHYL 3-METHYL-3-[2-(2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL)VINYL]OXIRANE-2-CARBOXYLATE", "inchikey": "BSKRNVMSMUYCJR-PKNBQFBNSA-N", "inchi": "InChI=1/C17H26O3/c1-6-19-15(18)14-17(5,20-14)11-9-13-12(2)8-7-10-16(13,3)4/h8-9,11,13-14H,6-7,10H2,1-5H3", "smiles": "O=C(OCC)C1OC1(C=CC2C(=CCCC2(C)C)C)C"}, {"compound_id": 3441330, "pref_name": "2-BUTYL-4-CHLORO-5-((5-(4-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "UVHURGFDRUAYBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClFN4O3/c1-2-3-8-23-17(24)15(18)13(9-20-23)25-10-14-21-22-16(26-14)11-4-6-12(19)7-5-11/h4-7,9H,2-3,8,10H2,1H3", "smiles": "CCCCN1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccc(F)cc3"}, {"compound_id": 3217791, "pref_name": "BENZAMIDE, 4-METHOXY-3-NITRO-", "inchikey": "PCQFJXUTKOUTRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O4/c1-14-7-3-2-5(8(9)11)4-6(7)10(12)13/h2-4H,1H3,(H2,9,11)", "smiles": "COc1c(cc(cc1)C(=O)N)[N+](=O)[O-]"}, {"compound_id": 3214979, "pref_name": "2-(P-TOLYL)PIPERIDINE", "inchikey": "RPMPQNRTPBUGIW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17N/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12/h5-8,12-13H,2-4,9H2,1H3", "smiles": "C=1C=C(C=CC1C)C2NCCCC2"}, {"compound_id": 3243059, "pref_name": "5-(4,5-DIHYDRO-5-OXO-3-((1-OXOHEXADECYL)AMINO)-1H-PYRAZOL-1-YL)-2-PHENOXYBENZENESULPHONIC ACID", "inchikey": "SSTSDBMLLNZAPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H43N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-30(35)32-29-24-31(36)34(33-29)25-21-22-27(28(23-25)41(37,38)39)40-26-18-15-14-16-19-26/h14-16,18-19,21-23H,2-13,17,20,24H2,1H3,(H,32,33,35)(H,37,38,39)", "smiles": "CCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)c1cc(c(Oc2ccccc2)cc1)S(=O)(=O)O"}, {"compound_id": 3212524, "pref_name": "HR 780", "inchikey": "LJIZUXQINHXGAO-ITWZMISCSA-N", "inchi": "InChI=1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3/b13-12+/t21-,22-/m1/s1", "smiles": "CC(C)c1nc(cc(c2ccc(F)cc2)c1C=C[C@@H]3C[C@@H](O)CC(=O)O3)c4ccccc4"}, {"compound_id": 3442835, "pref_name": "(E)-N'-(3,4-DIMETHOXYBENZYLIDENE)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "HWHQEBXVACJTOF-YDZHTSKRSA-N", "inchi": "InChI=1S/C22H20N6O3S/c1-30-19-11-10-15(12-20(19)31-2)13-23-24-21(29)14-32-22-25-26-27-28(22)18-9-5-7-16-6-3-4-8-17(16)18/h3-13H,14H2,1-2H3,(H,24,29)/b23-13+", "smiles": "COc1ccc(\\C=N\\NC(=O)CSc2nnnn2c3cccc4ccccc34)cc1OC"}, {"compound_id": 3440850, "pref_name": "KKLFKKILKFL-NH2", "inchikey": "KEBAAEGQSKTQNG-RGKBRDPZSA-N", "inchi": "InChI=1S/C72H125N17O11/c1-9-48(8)61(72(100)88-58(42-47(6)7)68(96)82-54(33-19-24-38-76)66(94)86-60(44-50-28-14-11-15-29-50)71(99)84-56(62(79)90)40-45(2)3)89-67(95)55(34-20-25-39-77)81-64(92)53(32-18-23-37-75)83-70(98)59(43-49-26-12-10-13-27-49)87-69(97)57(41-46(4)5)85-65(93)52(31-17-22-36-74)80-63(91)51(78)30-16-21-35-73/h10-15,26-29,45-48,51-61H,9,16-25,30-44,73-78H2,1-8H3,(H2,79,90)(H,80,91)(H,81,92)(H,82,96)(H,83,98)(H,84,99)(H,85,93)(H,86,94)(H,87,97)(H,88,100)(H,89,95)/t48-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 3206661, "pref_name": "2-BROMOHEXADECANOIC ACID", "inchikey": "DPRAYRYQQAXQPE-UHFFFAOYNA-N", "inchi": "InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)/t15-/m1/s1", "smiles": "CCCCCCCCCCCCCCC(Br)C(=O)O"}, {"compound_id": 3440519, "pref_name": "ISOPROCARB", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)", "smiles": "CNC(=O)Oc1ccccc1C(C)C"}, {"compound_id": 3257163, "pref_name": "OXIPEROMIDE", "inchikey": "NVDBBGBUTKLRSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O2/c24-20-21-18-8-4-5-9-19(18)23(20)16-10-12-22(13-11-16)14-15-25-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,21,24)", "smiles": "O=C1Nc2ccccc2N1C3CCN(CCOc4ccccc4)CC3"}, {"compound_id": 3254528, "pref_name": "LINALYL ISOBUTYRATE", "inchikey": "JZIARAQCPRDGAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3", "smiles": "CC(C)C(=O)OC(C)(CCC=C(C)C)C=C"}, {"compound_id": 3449951, "pref_name": "ETHYL 4-(2,4,5-TRIMETHOXYBENZYLOXY)BENZOATE", "inchikey": "HVXADJFUXJFPOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O6/c1-5-24-19(20)13-6-8-15(9-7-13)25-12-14-10-17(22-3)18(23-4)11-16(14)21-2/h6-11H,5,12H2,1-4H3", "smiles": "CCOC(=O)c1ccc(OCc2cc(OC)c(OC)cc2OC)cc1"}, {"compound_id": 3242394, "pref_name": "3,5-DIHYDROXYFLAVONE", "inchikey": "QHYWQIVTVQAKQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-10-7-4-8-11-12(10)13(17)14(18)15(19-11)9-5-2-1-3-6-9/h1-8,16,18H", "smiles": "c1ccc(cc1)c1c(c(=O)c2c(cccc2o1)O)O"}, {"compound_id": 3222602, "pref_name": "PERFLUORODECANOIC ACID (PFDA)", "inchikey": "PCIUEQPBYFRTEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)", "smiles": "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3216247, "pref_name": "2-(1,1,3,3-TETRAMETHYLBUTYL)PHENOL", "inchikey": "XSXWOBXNYNULJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-8-6-7-9-12(11)15/h6-9,15H,10H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1ccccc1O"}, {"compound_id": 2128609, "pref_name": "VABICASERIN", "inchikey": "NPTIPEQJIDTVKR-STQMWFEESA-N", "inchi": "InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1", "smiles": "c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2"}, {"compound_id": 3243832, "pref_name": "C10 ALKYLAMINO SULFOSUCCINATE", "inchikey": "DQKKCBQSWNXRKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25NO5S/c1-2-3-4-5-6-7-8-9-10-15-13(16)11-12(14(15)17)21(18,19)20/h12H,2-11H2,1H3,(H,18,19,20)", "smiles": "O=C1N(CCCCCCCCCC)C(C(C1)S(=O)(O)=O)=O"}, {"compound_id": 3441360, "pref_name": "1-METHYL-3-(ALPHA-HYDROXY-3-NITROBENZYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "ZYANETLCGBZZPM-KHPPLWFESA-N", "inchi": "InChI=1S/C12H10N2O5/c1-13-6-9(15)10(12(13)17)11(16)7-3-2-4-8(5-7)14(18)19/h2-5,16H,6H2,1H3/b11-10-", "smiles": "CN1CC(=O)\\C(=C(\\O)/c2cccc(c2)[N+](=O)[O-])\\C1=O"}, {"compound_id": 3260196, "pref_name": "2-METHYLBENZOTHIAZOL-5-YLAMINE DIHYDROCHLORIDE", "inchikey": "ZNIGVBCUUZGYDU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8N2S.2ClH/c1-5-10-7-4-6(9)2-3-8(7)11-5;;/h2-4H,9H2,1H3;2*1H", "smiles": "Cl.Cl.N1=C(SC=2C=CC(N)=CC12)C"}, {"compound_id": 3440986, "pref_name": "9-ETHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6,11-TETRAEN-11-YL-CYANAMIDE", "inchikey": "SPAFQVDPEIJHRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O/c1-2-13-7-10(16-12(17-13)15-8-14)9-5-3-4-6-11(9)18-13/h3-6,10H,2,7H2,1H3,(H2,15,16,17)", "smiles": "CCC12CC(N\\C(=N\\C#N)\\N1)c3ccccc3O2"}, {"compound_id": 3261454, "pref_name": "7-(4-ETHYL-1-METHYLOCTYL)QUINOLIN-8-OL", "inchikey": "YWACCMLWVBYNHR-UHFFFAOYSA-N", "inchi": "InChI=1/C20H29NO/c1-4-6-8-16(5-2)11-10-15(3)18-13-12-17-9-7-14-21-19(17)20(18)22/h7,9,12-16,22H,4-6,8,10-11H2,1-3H3", "smiles": "OC=1C2=NC=CC=C2C=CC1C(C)CCC(CC)CCCC"}, {"compound_id": 3224509, "pref_name": "17-A-PREGN-5-EN-20-YNE-3-\u00df,17-\u00df-DIOL", "inchikey": "VGJUOWGYQZYCII-UHFFFAOYSA-N", "inchi": "InChI=1/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,5,15-18,22-23H,6-13H2,2-3H3", "smiles": "C#CC1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C"}, {"compound_id": 3216101, "pref_name": "7,11-DIMETHYLDODECAN-3-OL", "inchikey": "FRUDUNOMFKEQDI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30O/c1-5-14(15)11-7-10-13(4)9-6-8-12(2)3/h12-15H,5-11H2,1-4H3", "smiles": "OC(CC)CCCC(C)CCCC(C)C"}, {"compound_id": 3434271, "pref_name": "N-(4-METHYLBENZOYL)METHYL(2-CHLORO-1,3-THIAZOLE-5-YL)METHYL SULFOXIMINE", "inchikey": "OKXLVSBEJIGDBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN2O2S2/c1-9-4-6-11(7-5-9)13(18)17-21(3,19)8-12-10(2)16-14(15)20-12/h4-7H,8H2,1-3H3", "smiles": "Cc1ccc(cc1)C(=O)N=S(=O)(C)Cc2sc(Cl)nc2C"}, {"compound_id": 2319419, "pref_name": "BOSWELLIC ACID", "inchikey": "NBGQZFQREPIKMG-PONOSELZSA-N", "inchi": "InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1", "smiles": "C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12"}, {"compound_id": 3213243, "pref_name": "3-[(4-AMINO-5-METHOXY-O-TOLYL)AZO]-4-METHOXYBENZENESULPHONIC ACID", "inchikey": "BBFLXBAKDDPDIF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17N3O5S/c1-9-6-11(16)15(23-3)8-12(9)17-18-13-7-10(24(19,20)21)4-5-14(13)22-2/h4-8H,16H2,1-3H3,(H,19,20,21)", "smiles": "O=S(=O)(O)C1=CC=C(OC)C(N=NC=2C=C(OC)C(N)=CC2C)=C1"}, {"compound_id": 3446137, "pref_name": "N-[5-(4-FLUORO-PHENYL SULFANYL)-[1,3,4]THIADIAZOL-2-YL]-BENZAMIDE", "inchikey": "SNUBLPFTOVEOIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10FN3OS2/c16-11-6-8-12(9-7-11)21-15-19-18-14(22-15)17-13(20)10-4-2-1-3-5-10/h1-9H,(H,17,18,20)", "smiles": "Fc1ccc(Sc2nnc(NC(=O)c3ccccc3)s2)cc1"}, {"compound_id": 3452092, "pref_name": "1-[(4-CHLOROPHENYL)SULFONYL]-3-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4-AMINE", "inchikey": "JHGFQHZURPXLMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClN5O2S/c18-12-6-8-13(9-7-12)26(24,25)23-17-14(16(19)20-10-21-17)15(22-23)11-4-2-1-3-5-11/h1-10H,(H2,19,20,21)", "smiles": "Nc1ncnc2c1c(nn2S(=O)(=O)c3ccc(Cl)cc3)c4ccccc4"}, {"compound_id": 3252431, "pref_name": "N,N-DIPROPYL-1-PROPANAMINE PHOSPHATE (1:1)", "inchikey": "FEBXQZCZEKDGEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N.H3O4P/c1-4-7-10(8-5-2)9-6-3;1-5(2,3)4/h4-9H2,1-3H3;(H3,1,2,3,4)", "smiles": "P(=O)(O)(O)[O-].C(CC)[NH+](CCC)CCC"}, {"compound_id": 3234229, "pref_name": "PERFLUOROPHENYL ISOCYANATE", "inchikey": "QXLDBWRLZDBVGF-UHFFFAOYSA-N", "inchi": "InChI=1/C7F5NO/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10", "smiles": "O=C=NC=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3208996, "pref_name": "ETHIDIUM", "inchikey": "QTANTQQOYSUMLC-UHFFFAOYSA-O", "inchi": "InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1", "smiles": "CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N"}, {"compound_id": 3218967, "pref_name": "DISODIUM 1-AMINO-4-[[3-[[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)METHYLAMINO]METHYL]-4-METHOXYSULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "FSVQGFGIZGYRLT-UHFFFAOYSA-L", "inchi": "InChI=1/C27H20ClF2N5O9S2.2Na/c1-35(26-20(28)25(29)33-27(30)34-26)10-13-16(44-2)8-7-14(24(13)46(41,42)43)32-15-9-17(45(38,39)40)21(31)19-18(15)22(36)11-5-3-4-6-12(11)23(19)37;;/h3-9,32H,10,31H2,1-2H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(OC)C(=C4S(=O)(=O)[O-])CN(C=5N=C(F)N=C(F)C5Cl)C"}, {"compound_id": 2133675, "pref_name": "BORIC ACID", "inchikey": "KGBXLFKZBHKPEV-UHFFFAOYSA-N", "inchi": "InChI=1S/BH3O3/c2-1(3)4/h2-4H", "smiles": "OB(O)O"}, {"compound_id": 3235666, "pref_name": "2-[2,4-BIS(TERT-PENTYL)PHENOXY]BUTYRIC ACID", "inchikey": "PHCYXPLSQNMCRY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H32O3/c1-8-16(18(21)22)23-17-12-11-14(19(4,5)9-2)13-15(17)20(6,7)10-3/h11-13,16H,8-10H2,1-7H3,(H,21,22)", "smiles": "O=C(O)C(OC1=CC=C(C=C1C(C)(C)CC)C(C)(C)CC)CC"}, {"compound_id": 3259707, "pref_name": "BIS(2-(2-(2-(DODECYLOXY)ETHOXY)ETHOXY)ETHYL) HYDROGEN PHOSPHATE", "inchikey": "WADOGHZARUGFCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-39-25-27-41-29-31-43-33-35-45-47(37,38)46-36-34-44-32-30-42-28-26-40-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,37,38)", "smiles": "CCCCCCCCCCCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3220740, "pref_name": "(3A-HYDROXY-7A-METHYL-6-OXOHEXAHYDRO-2H-2,5-METHANO-1,3-BENZODIOXOL-8-YL)METHYL BENZOATE (PAEONIFLORIGENONE)", "inchikey": "BANPEMKDTXIFRE-GMKCAIKYSA-N", "inchi": "InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12+,15-,16+,17-/m0/s1", "smiles": "C[C@]12CC(=O)[C@@H]3C[C@]1(O[C@@H]([C@@H]3COC(=O)C4=CC=CC=C4)O2)O"}, {"compound_id": 3208787, "pref_name": "FENTIN (TRIPHENYLTIN)", "inchikey": "XBRCDWHXULVEFB-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)[Sn+](C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3206097, "pref_name": "(2S,3S,4S,5R)-6-(7-AMINO-5-BUTYLPYRAZOLO[1,5-A]PYRIMIDIN-3-YL)OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "NAPXVXNTXNDHFC-PACLMXLRSA-N", "inchi": "InChI=1S/C16H22N4O7/c1-2-3-4-7-5-9(17)20-14(19-7)8(6-18-20)26-16-12(23)10(21)11(22)13(27-16)15(24)25/h5-6,10-13,16,21-23H,2-4,17H2,1H3,(H,24,25)/t10-,11-,12+,13-,16?/m0/s1", "smiles": "CCCCc1cc(N)n2c(c(cn2)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)n1"}, {"compound_id": 2318644, "pref_name": "METHYLINOSITOL", "inchikey": "DSCFFEYYQKSRSV-KLJZZCKASA-N", "inchi": "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1", "smiles": "CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3204432, "pref_name": "2-BENZOTHIAZOLAMINE, 6-METHYL-", "inchikey": "DZWTXWPRWRLHIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)", "smiles": "Cc1ccc2nc(N)sc2c1"}, {"compound_id": 3214085, "pref_name": "NEPAPRAZOLE", "inchikey": "JWMQOWBYKLZSPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2S/c1-23-15-10-11-19-17-12(15)6-2-5-9-16(17)24(22)18-20-13-7-3-4-8-14(13)21-18/h3-4,7-8,10-11,16H,2,5-6,9H2,1H3,(H,20,21)", "smiles": "COc1ccnc2C(CCCCc12)[S](=O)c3[nH]c4ccccc4n3"}, {"compound_id": 3246786, "pref_name": "2,3-DIMETHYL-P-ANISALDEHYDE", "inchikey": "MAFDJCNDRCNZFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-7-8(2)10(12-3)5-4-9(7)6-11/h4-6H,1-3H3", "smiles": "COc1c(C)c(C)c(C=O)cc1"}, {"compound_id": 3449226, "pref_name": "2-ISOPROPYL-4-METHYLPHENYL 3-(4-HYDROXYPHENYL)ACRYLATE", "inchikey": "OEHOKEAOLNWQNS-YRNVUSSQSA-N", "inchi": "InChI=1S/C19H20O3/c1-13(2)17-12-14(3)4-10-18(17)22-19(21)11-7-15-5-8-16(20)9-6-15/h4-13,20H,1-3H3/b11-7+", "smiles": "CC(C)c1cc(C)ccc1OC(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3202987, "pref_name": "2,2,4,5-TETRAMETHYLHEXANE", "inchikey": "KDRZICOOQNIJDN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22/c1-8(2)9(3)7-10(4,5)6/h8-9H,7H2,1-6H3", "smiles": "CC(C)C(C)CC(C)(C)C"}, {"compound_id": 3452842, "pref_name": "2-(BENZOXAZOL-2-YL)SULFANYL-N-(5-METHYL-ISOXAZOL-3-YL)ACETAMIDE", "inchikey": "HRGOUXOEKMPRLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O3S/c1-8-6-11(16-19-8)15-12(17)7-20-13-14-9-4-2-3-5-10(9)18-13/h2-6H,7H2,1H3,(H,15,16,17)", "smiles": "Cc1onc(NC(=O)CSc2oc3ccccc3n2)c1"}, {"compound_id": 3246470, "pref_name": "2-CHLORO-3-(2-CHLOROETHYL)-1,3,2-OXAZAPHOSPHINANE 2-OXIDE", "inchikey": "SBMJSKYKTAAHAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10Cl2NO2P/c6-2-4-8-3-1-5-10-11(8,7)9/h1-5H2", "smiles": "ClCCN1CCCOP1(Cl)=O"}, {"compound_id": 3455590, "pref_name": "2-CHLORO-N-(2-METHOXYETHYL)-N-(2-METHYL-1-(5-METHYLFURAN-2-YL)PROP-1-ENYL)ACETAMIDE", "inchikey": "BDCZKWLWGXGADA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20ClNO3/c1-10(2)14(12-6-5-11(3)19-12)16(7-8-18-4)13(17)9-15/h5-6H,7-9H2,1-4H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1oc(C)cc1"}, {"compound_id": 3220568, "pref_name": "1,2,3,5-TETRAHYDRO-7-METHYL-2-THIOXOPTERIDIN-4,6-DIONE", "inchikey": "ASXQSQWURKMTJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N4O2S/c1-2-5(12)9-3-4(8-2)10-7(14)11-6(3)13/h1H3,(H,9,12)(H2,8,10,11,13,14)", "smiles": "Cc1nc2c([nH]c1=O)c(=O)[nH]c(=S)[nH]2"}, {"compound_id": 3238873, "pref_name": "CARTAZOLATE", "inchikey": "IQNQAOGGWGCROX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)", "smiles": "CCCCNc1c(cnc2n(CC)ncc12)C(=O)OCC"}, {"compound_id": 3241422, "pref_name": "1-BROMO-3,6-DIOXAHEPTANE", "inchikey": "HUXJXNSHCKHFIL-UHFFFAOYSA-N", "inchi": 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"[O-][N+](=O)c1ccc(\\C=C\\2/CCCC3C(NN=C23)c4ccc(cc4)[N+](=O)[O-])cc1"}, {"compound_id": 3222995, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 8 EO", "inchikey": "AICMLBPPOQTIDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H64O12/c1-2-3-4-5-6-7-8-9-10-11-13-36-15-17-38-19-21-40-23-25-42-27-28-43-26-24-41-22-20-39-18-16-37-14-12-32(35)44-30-31(34)29-33/h31,33-34H,2-30H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3446575, "pref_name": "2,6-DICHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLAMINO)PHENOL", "inchikey": "XGZNQAPPGXZJCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl3F3N2O/c13-7-2-6(3-8(14)10(7)21)20-11-9(15)1-5(4-19-11)12(16,17)18/h1-4,21H,(H,19,20)", "smiles": "Oc1c(Cl)cc(Nc2ncc(cc2Cl)C(F)(F)F)cc1Cl"}, {"compound_id": 3243053, "pref_name": "TETRASODIUM 4,4'-[CARBONYLBIS(IMINO-4,1-PHENYLENEAZO)]BIS[3-AMINO-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE]", "inchikey": "PMXLIIKADOPOGL-UHFFFAOYSA-J", "inchi": 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"smiles": "C/C=C(/C)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C"}, {"compound_id": 3449177, "pref_name": "1-ALLYL-2,3-DIMETHOXYBENZENE", "inchikey": "YCEGFXBPWXEISZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-4-6-9-7-5-8-10(12-2)11(9)13-3/h4-5,7-8H,1,6H2,2-3H3", "smiles": "COc1cccc(CC=C)c1OC"}, {"compound_id": 3201040, "pref_name": "DIPHENYLACETONITRILE", "inchikey": "NEBPTMCRLHKPOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H", "smiles": "N#CC(c1ccccc1)c1ccccc1"}, {"compound_id": 3246959, "pref_name": "TRICHLORACETALDEHYDE DI(PHENYLETHYL)ACETAL", "inchikey": "LMQHAMIDZPBQNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19Cl3O2/c19-18(20,21)17(22-13-11-15-7-3-1-4-8-15)23-14-12-16-9-5-2-6-10-16/h1-10,17H,11-14H2", "smiles": 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"InChI=1/C34H28N6O13S3.3Na/c1-52-26-11-16(3-7-24(26)37-39-31-28(55(46,47)48)13-18-9-20(35)5-6-22(18)33(31)41)17-4-8-25(27(12-17)53-2)38-40-32-29(56(49,50)51)14-19-10-21(54(43,44)45)15-23(36)30(19)34(32)42;;;/h3-15,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(N)=C2C(O)=C(N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C(O)=C6C=CC(N)=CC6=CC5S(=O)(=O)[O-])C(OC)=C4)C(=CC2=C1)S(=O)(=O)[O-]"}, {"compound_id": 3194782, "pref_name": "BENZENEACETIC ACID, 2,4-DIHYDROXY-.ALPHA.-IMINO-, METHYL ESTER, HYDROCHLORIDE", "inchikey": "FDLZWPISXDXKKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-14-9(13)8(10)6-3-2-5(11)4-7(6)12/h2-4,12H,10H2,1H3/b8-6+", "smiles": "[Cl-].COC(=O)/C(=C1/C=CC(=O)C=C1O)/N.[H+]"}, {"compound_id": 3243704, "pref_name": "TAUROCHENODEOXYCHOLIC ACID", "inchikey": "BHTRKEVKTKCXOH-BJLOMENOSA-N", "inchi": "InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1", "smiles": "O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=NCCS(=O)(=O)O)O)C)C)O)C"}, {"compound_id": 3236367, "pref_name": "FOLESCUTOL [INN:DCF]", "inchikey": "FZRNEERXGKQYPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO5/c16-11-6-10-9(8-15-1-3-19-4-2-15)5-14(18)20-13(10)7-12(11)17/h5-7,16-17H,1-4,8H2", "smiles": "Oc1c(O)cc2c(CN3CCOCC3)cc(=O)oc2c1"}, {"compound_id": 3455950, "pref_name": "2-(3,5-DIETHYL-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "USIVEVYVKFUVOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4/c1-5-11-8-12(6-2)17(16-11)13-14-9(3)7-10(4)15-13/h7-8H,5-6H2,1-4H3", "smiles": "CCc1cc(CC)n(n1)c2nc(C)cc(C)n2"}, {"compound_id": 3220795, "pref_name": "ISONICOTINAMIDE 1-OXIDE", "inchikey": "NZUWTGHVOISMHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2/c7-6(9)5-1-3-8(10)4-2-5/h1-4H,(H2,7,9)", "smiles": "NC(=O)c1cc[n+]([O-])cc1"}, {"compound_id": 2319806, "pref_name": "BAICALEIN", "inchikey": "FXNFHKRTJBSTCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H", "smiles": "O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12"}, {"compound_id": 3225499, "pref_name": "1,1'-(1,3-PHENYLENE)BIS[3-METHYLPYRROLIDINE-2,5-DIONE]", "inchikey": "WVUFVHFNYVURHA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16N2O4/c1-9-6-13(19)17(15(9)21)11-4-3-5-12(8-11)18-14(20)7-10(2)16(18)22/h3-5,8-10H,6-7H2,1-2H3", "smiles": "O=C1N(C2=CC=CC(=C2)N3C(=O)CC(C3=O)C)C(=O)C(C)C1"}, {"compound_id": 3208502, "pref_name": "2-(4-FLUOROPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "QHKMUJVIGDJRLU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9FN2O/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h1-9H", "smiles": "FC=1C=CC(=CC1)C2=NN=C(O2)C=3C=CC=CC3"}, {"compound_id": 3239318, "pref_name": "PHTALIC ACID, DIVINYL ESTER", "inchikey": "PIPBVABVQJZSAB-UHFFFAOYSA-N", "smiles": "C=COC(=O)C1=CC=CC=C1C(=O)OC=C"}, {"compound_id": 2130997, "pref_name": "IDARUBICIN", "inchikey": "XDXDZDZNSLXDNA-TZNDIEGXSA-N", "inchi": "InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1", "smiles": "CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O"}, {"compound_id": 3460296, "pref_name": "N-((2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)METHYL)ANILINE", "inchikey": "FVRURUMIUDKOIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O2/c1-9-12-7-11(15(16)17)14(9)8-13-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CNc2ccccc2"}, {"compound_id": 3444537, "pref_name": "2-(N'-BENZHYDRYLIDENE-HYDRAZINO)-3-BENZYL-3H-QUINAZOLIN-4-ONE", "inchikey": "PHRRSPAMFIUVRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N4O/c33-27-24-18-10-11-19-25(24)29-28(32(27)20-21-12-4-1-5-13-21)31-30-26(22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19H,20H2,(H,29,31)", "smiles": "O=C1N(Cc2ccccc2)C(=Nc3ccccc13)NN=C(c4ccccc4)c5ccccc5"}, {"compound_id": 3448232, "pref_name": "2-(METHOXYACETYL)-5-METHYL-3(2H)-ISOXAZOLONE", "inchikey": "ALLSUIGJFCPBGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO4/c1-5-3-6(9)8(12-5)7(10)4-11-2/h3H,4H2,1-2H3", "smiles": "COCC(=O)N1OC(=CC1=O)C"}, {"compound_id": 3444620, "pref_name": "(Z)-9-(4-AMMONIUMHYDROCHLORIDE-2-BUTENYL)ADENINE", "inchikey": "IBYVAYKSLLYGOG-ODZAUARKSA-N", "inchi": "InChI=1S/C9H12N6.ClH/c10-3-1-2-4-15-6-14-7-8(11)12-5-13-9(7)15;/h1-2,5-6H,3-4,10H2,(H2,11,12,13);1H/b2-1-;", "smiles": "Cl.NC\\C=C/Cn1cnc2c(N)ncnc12"}, {"compound_id": 3254320, "pref_name": "RHUBAFURAN", "inchikey": "GPMLJOOQCIHFET-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-10-8-12(2,9-13-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC1CC(C)(CO1)c2ccccc2"}, {"compound_id": 3444158, "pref_name": "2-((PYRIDIN-4-YLIMINO)METHYL)PHENOL", "inchikey": "IULRVZGFOGMIMB-ZROIWOOFSA-N", "inchi": "InChI=1S/C12H10N2O/c15-12-4-2-1-3-10(12)9-14-11-5-7-13-8-6-11/h1-9,15H/b14-9-", "smiles": "Oc1ccccc1\\C=N/c2ccncc2"}, {"compound_id": 3444469, "pref_name": "3-(3,4-DIHYDROXYPHENYL)-N-(5-(N-(3-NITROPHENYL)SULFAMOYL)NAPHTHALEN-1-YL)ACRYLAMIDE", "inchikey": "NKKVASVJEHPXBY-ACCUITESSA-N", "inchi": "InChI=1S/C25H19N3O7S/c29-22-12-10-16(14-23(22)30)11-13-25(31)26-21-8-2-7-20-19(21)6-3-9-24(20)36(34,35)27-17-4-1-5-18(15-17)28(32)33/h1-15,27,29-30H,(H,26,31)/b13-11+", "smiles": "Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4cccc(c4)[N+](=O)[O-])cc1O"}, {"compound_id": 3457710, "pref_name": "4-AMINO-6-ETHOXY-2-(4-METHOXYPHENYLAMINO)PYRIMIDINE-5-CARBALDEHYDE", "inchikey": "YPKAMHZPLQOMLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O3/c1-3-21-13-11(8-19)12(15)17-14(18-13)16-9-4-6-10(20-2)7-5-9/h4-8H,3H2,1-2H3,(H3,15,16,17,18)", "smiles": "CCOc1nc(Nc2ccc(OC)cc2)nc(N)c1C=O"}, {"compound_id": 3225451, "pref_name": "1-PROPANAMINE, 3-(TRIDECYLOXY)-, BRANCHED", "inchikey": "JCBFWZDDDTVBFC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H35NO/c1-15(2)14-16(3)10-7-5-4-6-8-12-18-13-9-11-17/h15-16H,4-14,17H2,1-3H3", "smiles": "O(CCCN)CCCCCCCC(C)CC(C)C"}, {"compound_id": 3452964, "pref_name": "1-ACETYL-6,7-DIMETHOXY-N-4-NITROBENZENESULFONYL-1,2,3,4-TETRAHYDROISOQUINOLINE THIOSEMICARBAZONE", "inchikey": "MPGTXLDRAZKKPZ-WSDLNYQXSA-N", "inchi": "InChI=1S/C20H23N5O6S2/c1-12(22-23-20(21)32)19-16-11-18(31-3)17(30-2)10-13(16)8-9-24(19)33(28,29)15-6-4-14(5-7-15)25(26)27/h4-7,10-11,19H,8-9H2,1-3H3,(H3,21,23,32)/b22-12+", "smiles": "COc1cc2CCN(C(\\C(=N\\NC(=S)N)\\C)c2cc1OC)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3431394, "pref_name": "SIDEROXOL", "inchikey": "BDWKHKXSYDEDRO-PVACTHOZSA-N", "inchi": "InChI=1S/C20H32O3/c1-17(11-21)7-4-8-18(2)13-6-5-12-10-20(13,15(22)9-14(17)18)16-19(12,3)23-16/h12-16,21-22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+,19+,20-/m1/s1", "smiles": "C[C@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3([C@@H](O)C[C@@H]12)[C@H]5O[C@@]45C"}, {"compound_id": 3237103, "pref_name": "SODIUM [3-(4-CHLORO-2-METHYLPHENYL)-1-METHYLTRIAZEN-2-YL]ACETATE", "inchikey": "IXTPMNPIHPKBAQ-UHFFFAOYSA-M", "inchi": "InChI=1/C10H12ClN3O2.Na/c1-7-5-8(11)3-4-9(7)12-13-14(2)6-10(15)16;/h3-5H,6H2,1-2H3,(H,15,16);/q;+1/p-1", "smiles": "CN(CC(=O)O[Na])N=Nc1ccc(Cl)cc1C"}, {"compound_id": 3458804, "pref_name": "3,5-BIS(BENZO[D][1,3]DIOXOL-5-YLMETHYLENE)PIPERIDIN-4-ONE", "inchikey": "BBPSATQUNSVMRP-IAGONARPSA-N", "inchi": "InChI=1S/C21H17NO5/c23-21-15(5-13-1-3-17-19(7-13)26-11-24-17)9-22-10-16(21)6-14-2-4-18-20(8-14)27-12-25-18/h1-8,22H,9-12H2/b15-5+,16-6+", "smiles": "O=C1\\C(=C\\c2ccc3OCOc3c2)\\CNC/C/1=C\\c4ccc5OCOc5c4"}, {"compound_id": 3441067, "pref_name": "HEPTAMETHYLENE 1,7-BIS-IMADACLOPRID", "inchikey": "RDIPHPQKELWTIH-LQAAPGBJSA-N", "inchi": "InChI=1S/C25H32Cl2N10O4/c26-22-8-6-20(16-28-22)18-34-14-12-32(24(34)30-36(38)39)10-4-2-1-3-5-11-33-13-15-35(25(33)31-37(40)41)19-21-7-9-23(27)29-17-21/h6-9,16-17H,1-5,10-15,18-19H2/b30-24-,31-25+", "smiles": "[O-][N+](=O)\\N=C/1\\N(CCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3214416, "pref_name": "XENALIPIN", "inchikey": "IQOMYCGTGFGDFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9F3O2/c15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19/h1-8H,(H,18,19)", "smiles": "OC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F"}, {"compound_id": 3243090, "pref_name": "2-[2-(2,6-DICHLORO-4-SULFOOXYANILINO)-5-HYDROXYPHENYL]ACETIC ACID", "inchikey": "SEUWKZLWRGWUAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO7S/c15-10-5-9(24-25(21,22)23)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(19)20/h1-3,5-6,17-18H,4H2,(H,19,20)(H,21,22,23)", "smiles": "c1cc(c(cc1O)CC(=O)O)Nc1c(cc(cc1Cl)OS(=O)(=O)O)Cl"}, {"compound_id": 3460564, "pref_name": "4-(4'-BENZYLOXYPHENYL-2'-HYDROXY)-6-(4''-METHOXYPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "OYBAFMLQKXWXEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3O3/c1-29-18-9-7-17(8-10-18)21-14-22(27-24(25)26-21)20-12-11-19(13-23(20)28)30-15-16-5-3-2-4-6-16/h2-14,28H,15H2,1H3,(H2,25,26,27)", "smiles": "COc1ccc(cc1)c2cc(nc(N)n2)c3ccc(OCc4ccccc4)cc3O"}, {"compound_id": 3248148, "pref_name": "DISODIUM 4-AMINO-3-[[4'-[(2-AMINO-8-HYDROXY-6-SULPHONATONAPHTHYL)AZO][1,1'-BIPHENYL]-4-YL]AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "NDHOYLRUTRKFBM-UHFFFAOYSA-L", "inchi": "InChI=1/C32H24N6O7S2.2Na/c33-26-14-9-20-15-23(46(40,41)42)16-28(39)30(20)32(26)38-36-22-12-7-19(8-13-22)18-5-10-21(11-6-18)35-37-27-17-29(47(43,44)45)24-3-1-2-4-25(24)31(27)34;;/h1-17,39H,33-34H2,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC3=CC=C(C=C3)C4=CC=C(N=NC=5C=C(C=6C=CC=CC6C5N)S(=O)(=O)[O-])C=C4)=C1"}, {"compound_id": 3246403, "pref_name": "TRIBROMOCYCLODODECADIENE", "inchikey": "ITKLDTSQQYYELF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17Br3/c13-10-6-4-2-1-3-5-7-11(14)12(15)9-8-10/h1-3,5,10-12H,4,6-9H2", "smiles": "BrC1CCC=CC=CCC(Br)C(Br)CC1"}, {"compound_id": 3231010, "pref_name": "OXYPENDYL", "inchikey": "RUPOLIZWSDDWNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4OS/c25-16-15-23-13-11-22(12-14-23)9-4-10-24-17-5-1-2-6-18(17)26-19-7-3-8-21-20(19)24/h1-3,5-8,25H,4,9-16H2", "smiles": "c1ccc2c(c1)N(c3c(cccn3)S2)CCCN4CCN(CC4)CCO"}, {"compound_id": 3249541, "pref_name": "METHYL 2-(DICHLOROMETHYL)BENZOATE", "inchikey": "DQEGXTRMDKOZHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2O2/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5,8H,1H3", "smiles": "COC(=O)c1c(cccc1)C(Cl)Cl"}, {"compound_id": 2124993, "pref_name": "PIPOBROMAN", "inchikey": "NJBFOOCLYDNZJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2", "smiles": "O=C(CCBr)N1CCN(C(=O)CCBr)CC1"}, {"compound_id": 3450192, "pref_name": "(R)-1-(2-ETHYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "YTWVLJCQNXAWRM-CYBMUJFWSA-N", "inchi": "InChI=1S/C17H20N2O/c1-3-14-9-7-8-12-16(14)19-17(20)18-13(2)15-10-5-4-6-11-15/h4-13H,3H2,1-2H3,(H2,18,19,20)/t13-/m1/s1", "smiles": "CCc1ccccc1NC(=O)N[C@H](C)c2ccccc2"}, {"compound_id": 3193423, "pref_name": "2-METHYLPENTYL ISOBUTYRATE", "inchikey": "VXQWSPZASJTSMH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-5-6-9(4)7-12-10(11)8(2)3/h8-9H,5-7H2,1-4H3", "smiles": "O=C(OCC(C)CCC)C(C)C"}, {"compound_id": 3228624, "pref_name": "2-CHLORO-5-METHYL-4-NITROPHENOL", "inchikey": "VCVRNVYZNFWSOU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6ClNO3/c1-4-2-7(10)5(8)3-6(4)9(11)12/h2-3,10H,1H3", "smiles": "O=[N+]([O-])C1=CC(Cl)=C(O)C=C1C"}, {"compound_id": 3203290, "pref_name": "2-METHYL-6-(4-METHYL-3-CYCLOHEXEN-1-YL)HEPTA-2,5-DIEN-4-ONE", "inchikey": "OJEFBZMKKJTKKK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3", "smiles": "O=C(C=C(C)C)C=C(C)C1CC=C(C)CC1"}, {"compound_id": 3210368, "pref_name": "1-AMINO-4-(2-(5-CHLORO-6-FLUORO-PYRIMIDIN-4-YLAMINO-METHYL)-4-METHYL-6-SULFO-PHENYLAMINO)-9,10-DIOXO-9,10-DIHYDRO-ANTHRACENE-2-SULFONIC ACID", "inchikey": "XFDFWLMDUMISEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19ClFN5O8S2/c1-11-6-12(9-30-26-20(27)25(28)31-10-32-26)22(17(7-11)43(39,40)41)33-15-8-16(42(36,37)38)21(29)19-18(15)23(34)13-4-2-3-5-14(13)24(19)35/h2-8,10,33H,9,29H2,1H3,(H,30,31,32)(H,36,37,38)(H,39,40,41)", "smiles": "Cc1cc(CNc2ncnc(F)c2Cl)c(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(O)(=O)=O)c(c1)S(O)(=O)=O"}, {"compound_id": 3453903, "pref_name": "1-(4-TERT-BUTYLBENZYL)-2-PHENYL-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "WSWNUODUGGIHOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2/c1-20(2,3)18-11-9-16(10-12-18)15-22-14-13-21-19(22)17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3", "smiles": "CC(C)(C)c1ccc(CN2CCN=C2c3ccccc3)cc1"}, {"compound_id": 3223611, "pref_name": "2-HENICOSYL-(5H)-OXAZOLE-4,4-DIMETHANOL", "inchikey": "VZYJMLILGOPULB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-27-26(22-28,23-29)24-30-25/h28-29H,2-24H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC1=NC(CO)(CO)CO1"}, {"compound_id": 2319563, "pref_name": "LAS101057", "inchikey": "XUYURJQIMYCWBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25)", "smiles": "O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1"}, {"compound_id": 3223040, "pref_name": "(E)-TETRADEC-11-EN-9-YNOL", "inchikey": "UVAMCLKTVDSLIH-ONEGZZNKSA-N", "inchi": "InChI=1/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-4,15H,2,7-14H2,1H3", "smiles": "OCCCCCCCCC#CC=CCC"}, {"compound_id": 3254790, "pref_name": "2,2-DIMETHYL-3-(3-METHYLPENTA-2,4-DIENYL)OXIRANE", "inchikey": "LIMXJCIGROLRED-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3", "smiles": "CC(C=C)=CCC1OC1(C)C"}, {"compound_id": 3247300, "pref_name": "OCTADECANOIC ACID, 2-(HYDROXYMETHYL)-2-[[(1-OXOOCTADECYL)OXY]METHYL]-1,3-PROPANEDIYL ESTER", "inchikey": "FWCDLNRNBHJDQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C59H114O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)64-53-59(52-60,54-65-57(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55-66-58(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h60H,4-55H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3209316, "pref_name": "A-(ETHYLTHIO)-O-CRESOL", "inchikey": "QZBBPVLBIUUYRH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12OS/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3", "smiles": "OC=1C=CC=CC1CSCC"}, {"compound_id": 3249058, "pref_name": "CYSTATHIONINE KETIMINE", "inchikey": "XJUQJVUYGRTQGI-SCSAIBSYSA-N", "inchi": "InChI=1S/C7H9NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1", "smiles": "OC(=O)[C@H]1CCSCC(=N1)C(O)=O"}, {"compound_id": 3216079, "pref_name": "2,4-DICHLOROBENZOTRIFLUORIDE", "inchikey": "KALSHRGEFLVFHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2F3/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H", "smiles": "FC(F)(F)c1ccc(Cl)cc1Cl"}, {"compound_id": 3435132, "pref_name": "(S)-METHYL 1-((10-BROMO-2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "FPIGYYFAUCYJGU-IBGZPJMESA-N", "inchi": "InChI=1S/C25H28BrNO6/c1-29-20-9-14-15-10-21(30-2)23(32-4)12-17(15)24(26)18(16(14)11-22(20)31-3)13-27-8-6-7-19(27)25(28)33-5/h9-12,19H,6-8,13H2,1-5H3/t19-/m0/s1", "smiles": "COC(=O)[C@@H]1CCCN1Cc2c(Br)c3cc(OC)c(OC)cc3c4cc(OC)c(OC)cc24"}, {"compound_id": 3229285, "pref_name": "(1ALPHA,2ALPHA,5ALPHA)-2,5-DIMETHYLCYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "HPEDKIIUXMEXNR-DJLDLDEBSA-N", "inchi": "InChI=1S/C9H14O/c1-7-3-4-8(2)9(5-7)6-10/h3-4,6-9H,5H2,1-2H3/t7-,8-,9+/m0/s1", "smiles": "CC1CC(C=O)C(C)C=C1"}, {"compound_id": 3244830, "pref_name": "3(OR 4)-METHYLBENZENE-1,2-DIAMINE", "inchikey": "GVOYKJPMUUJXBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2", "smiles": "NCc1ccccc1N"}, {"compound_id": 3215716, "pref_name": "2-NAPHTHALENOL, 1-[(4-CHLORO-2-NITROPHENYL)AZO]-", "inchikey": "FHEFMHNVEBIQDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClN3O3/c17-11-6-7-13(14(9-11)20(22)23)18-19-16-12-4-2-1-3-10(12)5-8-15(16)21/h1-9,18H/b19-16-", "smiles": "[O-][N+](=O)c1c(N/N=C/2C(=O)C=Cc3ccccc23)ccc(Cl)c1"}, {"compound_id": 3222715, "pref_name": "4-TETRADECYLBENZENESULFONIC ACID", "inchikey": "IIMOXQJFSQSOMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)24(21,22)23/h15-18H,2-14H2,1H3,(H,21,22,23)", "smiles": "CCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3242801, "pref_name": "BUTYL MANDELATE", "inchikey": "QLVXFMSPNHAPMO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O3/c1-2-3-9-15-12(14)11(13)10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3", "smiles": "O=C(OCCCC)C(O)C=1C=CC=CC1"}, {"compound_id": 3238009, "pref_name": "3-AMINOPROPANOL", "inchikey": "WUGQZFFCHPXWKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2", "smiles": "NCCCO"}, {"compound_id": 3445737, "pref_name": "3-((5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-N-HYDROXY-3-(PIPERIDIN-1-YL)PROPANAMIDE", "inchikey": "VEADPBBUPYXCSQ-KEAPPQJHSA-N", "inchi": "InChI=1S/C22H32N2O6/c1-22(2)29-20-19(27-14-15-9-5-3-6-10-15)18(28-21(20)30-22)16(13-17(25)23-26)24-11-7-4-8-12-24/h3,5-6,9-10,16,18-21,26H,4,7-8,11-14H2,1-2H3,(H,23,25)/t16?,18-,19+,20-,21-/m1/s1", "smiles": "CC1(C)O[C@H]2O[C@H](C(CC(=O)NO)N3CCCCC3)[C@H](OCc4ccccc4)[C@H]2O1"}, {"compound_id": 3198281, "pref_name": "DIDECYLDIMETHYLAMMONIUM", "inchikey": "JGFDZZLUDWMUQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1", "smiles": "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC"}, {"compound_id": 3439939, "pref_name": "4-(2-HYDROXYBENZYLIDENE)AMINO-3,5-DIMETHYLPYRAZOLE", "inchikey": "IYJZEUZZPWYOPJ-NTUHNPAUSA-N", "inchi": "InChI=1S/C12H13N3O/c1-8-12(9(2)15-14-8)13-7-10-5-3-4-6-11(10)16/h3-7,16H,1-2H3,(H,14,15)/b13-7+", "smiles": "Cc1n[nH]c(C)c1\\N=C\\c2ccccc2O"}, {"compound_id": 3245300, "pref_name": "3-[4-(1,1-DIMETHYLETHYL)PHENYL]PROPENYL ACETATE", "inchikey": "IFIVPISMBCMKBF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O2/c1-12(16)17-11-5-6-13-7-9-14(10-8-13)15(2,3)4/h5,7-11H,6H2,1-4H3", "smiles": "O=C(OC=CCC1=CC=C(C=C1)C(C)(C)C)C"}, {"compound_id": 3455147, "pref_name": "N-(4-(2-CHLORO-1,1,2-TRIFLUOROETHYLSULFONYL)-2,5-DIMETHYLPHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "MYOVVWYJRZLWSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClF5N2O4S/c1-8-7-13(31(29,30)18(23,24)16(19)22)9(2)6-12(8)25-17(28)26-15(27)14-10(20)4-3-5-11(14)21/h3-7,16H,1-2H3,(H2,25,26,27,28)", "smiles": "Cc1cc(c(C)cc1NC(=O)NC(=O)c2c(F)cccc2F)S(=O)(=O)C(F)(F)C(F)Cl"}, {"compound_id": 2324919, "pref_name": "SIMUFILAM", "inchikey": "BSQPTZYKCAULBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O/c1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13/h2-6,16H,7-12H2,1H3", "smiles": "CN1CCC2(CC1)NCC(=O)N2Cc1ccccc1"}, {"compound_id": 3228743, "pref_name": "ALPHA-METHOXYACETOPHENONE", "inchikey": "YRNDGUSDBCARGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3", "smiles": "COCC(=O)c1ccccc1"}, {"compound_id": 3451802, "pref_name": "3,3'-(METHYLENEDI-1,4-PHENYLENE)BIS[4-(PIPERIDIN-1-YLMETHYL)]SYDNONE", "inchikey": "WAILCOGHJHWJPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34N6O4/c36-28-26(20-32-15-3-1-4-16-32)34(30-38-28)24-11-7-22(8-12-24)19-23-9-13-25(14-10-23)35-27(29(37)39-31-35)21-33-17-5-2-6-18-33/h7-14H,1-6,15-21H2", "smiles": "[O-]c1on[n+](c1CN2CCCCC2)c3ccc(Cc4ccc(cc4)[n+]5noc([O-])c5CN6CCCCC6)cc3"}, {"compound_id": 3193222, "pref_name": "2-BROMOPROPIONIC ACID", "inchikey": "MONMFXREYOKQTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)", "smiles": "CC(Br)C(O)=O"}, {"compound_id": 3451603, "pref_name": "N-(4-(2-6-DICHLOROQUINOLIN-3-YL)-6-(2-FLUOROPHENYL)PYRIMIDIN-2-YL)-2-MORPHOLINOACETAMIDE", "inchikey": "ABFAUPMWWYCMEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl2FN5O2/c26-16-5-6-20-15(11-16)12-18(24(27)29-20)22-13-21(17-3-1-2-4-19(17)28)30-25(31-22)32-23(34)14-33-7-9-35-10-8-33/h1-6,11-13H,7-10,14H2,(H,30,31,32,34)", "smiles": "Fc1ccccc1c2cc(nc(NC(=O)CN3CCOCC3)n2)c4cc5cc(Cl)ccc5nc4Cl"}, {"compound_id": 3244786, "pref_name": "DIRITHROMYCIN", "inchikey": "WLOHNSSYAXHWNR-DWIOZXRMSA-N", "inchi": "InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1", "smiles": 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"inchi": "InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7,12H,2-3,8H2,1H3", "smiles": "CCCCOC(=O)c1ccccc1O"}, {"compound_id": 2324887, "pref_name": "SHR3680", "inchikey": "KRBMOYIWQCZVHA-INIZCTEOSA-N", "inchi": "InChI=1S/C22H20F3N3O4S/c1-21(2)19(31)27(15-4-3-13(10-26)18(9-15)22(23,24)25)20(33)28(21)14-5-7-17(8-6-14)32-12-16(30)11-29/h3-9,16,29-30H,11-12H2,1-2H3/t16-/m0/s1", "smiles": "CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OC[C@@H](O)CO)cc1"}, {"compound_id": 3196897, "pref_name": "2-NAPHTHALENOL, 1-(2-THIAZOLYLAZO)-", "inchikey": "IOMXCGDXEUDZAK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9N3OS/c17-11-6-5-9-3-1-2-4-10(9)12(11)15-16-13-14-7-8-18-13/h1-8,17H", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=NC=CS3"}, {"compound_id": 3445038, "pref_name": "5-((BENZYL(4-BROMOPHENETHYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "UTVOREJJYSRZAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24BrNO2/c1-27-23-12-9-20(15-22(23)26)17-25(16-19-5-3-2-4-6-19)14-13-18-7-10-21(24)11-8-18/h2-12,15,26H,13-14,16-17H2,1H3", "smiles": "COc1ccc(CN(CCc2ccc(Br)cc2)Cc3ccccc3)cc1O"}, {"compound_id": 3431635, "pref_name": "3-(3',4'-METHYLENEDIOXYPHENYL)-2E,4E-PROPENOIC ACID PIPERIDINE AMIDE ", "inchikey": "VAEHJHVYENQCDK-ZPUQHVIOSA-N", "inchi": "InChI=1S/C18H14ClNO3/c19-14-6-8-15(9-7-14)20-18(21)4-2-1-3-13-5-10-16-17(11-13)23-12-22-16/h1-11H,12H2,(H,20,21)/b3-1+,4-2+", "smiles": "Clc1ccc(NC(=O)\\C=C\\C=C\\c2ccc3OCOc3c2)cc1"}, {"compound_id": 3230806, "pref_name": "1-(DICHLOROMETHYL)-2-FLUOROBENZENE", "inchikey": "XFAFBKQDEPXWCS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5Cl2F/c8-7(9)5-3-1-2-4-6(5)10/h1-4,7H", "smiles": "FC=1C=CC=CC1C(Cl)Cl"}, {"compound_id": 3198971, "pref_name": "6-BROMO-A,A,A-TRIFLUORO-M-TOLUIDINE", "inchikey": "PZDVFXUBTKPFSG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5BrF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2", "smiles": "FC(F)(F)C1=CC=C(Br)C(N)=C1"}, {"compound_id": 3251702, "pref_name": "2-[3-[4-(METHYLTHIO)BENZOYL]PHENYL]PROPIONIC ACID", "inchikey": "UFDXUEHTMZBRTA-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16O3S/c1-11(17(19)20)13-4-3-5-14(10-13)16(18)12-6-8-15(21-2)9-7-12/h3-11H,1-2H3,(H,19,20)", "smiles": "O=C(O)C(C=1C=CC=C(C1)C(=O)C2=CC=C(SC)C=C2)C"}, {"compound_id": 2128244, "pref_name": "SODIUM SULFIDE", "inchikey": "GRVFOGOEDUUMBP-UHFFFAOYSA-N", "inchi": "InChI=1S/2Na.S/q2*+1;-2", "smiles": "[Na+].[Na+].[S-2]"}, {"compound_id": 3455774, "pref_name": "6-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-1,3,5-TRIAZINE-2,4-DIOL", "inchikey": "YUGKNVDKYPVWCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N5O2/c1-4-3-5(2)13(12-4)6-9-7(14)11-8(15)10-6/h3H,1-2H3,(H2,9,10,11,14,15)", "smiles": "Cc1cc(C)n(n1)c2nc(O)nc(O)n2"}, {"compound_id": 3199974, "pref_name": "2-(DIMETHYLHEPTYL)-4,5-DIHYDRO-1,3-BIS(2-HYDROXYETHYL)-1H-IMIDAZOLIUM CHLORIDE", "inchikey": "HGGYFXQXWDUDBM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34N2O2.ClH/c1-4-5-6-7-8-16(2,3)15-17(11-13-19)9-10-18(15)12-14-20;/h15,19-20H,4-14H2,1-3H3;1H", "smiles": "[Cl-].OCCN1CC[NH+](CCO)C1C(C)(C)CCCCCC"}, {"compound_id": 3253339, "pref_name": "(4-CHLOROPHENYL) 2-PYRIDYL KETONE", "inchikey": "KHXSJSBQIWAIEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNO/c13-10-6-4-9(5-7-10)12(15)11-3-1-2-8-14-11/h1-8H", "smiles": "Clc1ccc(cc1)C(=O)c1ccccn1"}, {"compound_id": 3434124, "pref_name": "N'-BENZOYL-N'-[[BENZOYL-[BENZOYL(TERT-BUTYL)AMINO]AMINO]DISULFANYL]-N-TERT-BUTYL-BENZOHYDRAZIDE", "inchikey": "AMJJFNMBZXOVPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H38N4O4S2/c1-35(2,3)37(31(41)27-19-11-7-12-20-27)39(33(43)29-23-15-9-16-24-29)45-46-40(34(44)30-25-17-10-18-26-30)38(36(4,5)6)32(42)28-21-13-8-14-22-28/h7-26H,1-6H3", "smiles": "CC(C)(C)N(N(SSN(N(C(=O)c1ccccc1)C(C)(C)C)C(=O)c2ccccc2)C(=O)c3ccccc3)C(=O)c4ccccc4"}, {"compound_id": 2125278, "pref_name": "SOFOSBUVIR", "inchikey": "TTZHDVOVKQGIBA-IQWMDFIBSA-N", "inchi": "InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1", "smiles": "CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1"}, {"compound_id": 3453209, "pref_name": "3-CYCLOPROPYL-5-((2'-(N-PHENYLSULFAMOYL)BIPHENYL-4-YL)METHYL)-1-PROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "FZYDKZAAWXSXIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29N3O4S/c1-2-18-32-25(27(29(33)34)28(30-32)22-16-17-22)19-20-12-14-21(15-13-20)24-10-6-7-11-26(24)37(35,36)31-23-8-4-3-5-9-23/h3-15,22,31H,2,16-19H2,1H3,(H,33,34)", "smiles": "CCCn1nc(C2CC2)c(C(=O)O)c1Cc3ccc(cc3)c4ccccc4S(=O)(=O)Nc5ccccc5"}, {"compound_id": 3451646, "pref_name": "(R)-2-((2S,3S,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-3-(P-TOLYL)THIAZOLIDIN-4-ONE", "inchikey": "IBJRXWSVTFYQBQ-JSFFLRCESA-N", "inchi": "InChI=1S/C15H19NO5S/c1-8-2-4-9(5-3-8)16-11(18)7-22-15(16)14-13(20)12(19)10(6-17)21-14/h2-5,10,12-15,17,19-20H,6-7H2,1H3/t10-,12-,13+,14+,15-/m1/s1", "smiles": "Cc1ccc(cc1)N2[C@H](SCC2=O)[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O"}, {"compound_id": 3213774, "pref_name": "4-[3-[4-(DIMETHYLAMINO)PHENYL]ALLYLIDENE]-4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "NCMCJHVZDVDKIE-UHFFFAOYSA-N", "inchi": "InChI=1/C21H19N3O3/c1-23(2)16-13-11-15(12-14-16)7-6-10-18-19(21(26)27)22-24(20(18)25)17-8-4-3-5-9-17/h3-14H,1-2H3,(H,26,27)", "smiles": "O=C(O)C1=NN(C=2C=CC=CC2)C(=O)C1=CC=CC3=CC=C(C=C3)N(C)C"}, {"compound_id": 3239046, "pref_name": "4-[(DIMETHOXYMETHYLSILYL)OXY]-3-METHOXYBENZALDEHYDE", "inchikey": "OMWMVXLMZPYUHG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O5Si/c1-13-11-7-9(8-12)5-6-10(11)16-17(4,14-2)15-3/h5-8H,1-4H3", "smiles": "O=CC1=CC=C(O[Si](OC)(OC)C)C(OC)=C1"}, {"compound_id": 3214748, "pref_name": "2-PROPYL-10H-PHENOTHIAZINE", "inchikey": "ZDVDHZUTWCNCHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NS/c1-2-5-11-8-9-15-13(10-11)16-12-6-3-4-7-14(12)17-15/h3-4,6-10,16H,2,5H2,1H3", "smiles": "CCCc1cc2c(Sc3c(N2)cccc3)cc1"}, {"compound_id": 3246407, "pref_name": "SODIUM O,O-DIISOBUTYL DITHIOPHOSPHATE", "inchikey": "FOYPFIDVYRCZKA-UHFFFAOYSA-M", "smiles": "[Na+].CC(C)COP([S-])(=S)OCC(C)C"}, {"compound_id": 3210849, "pref_name": "N,N-DIMETHYLETHYLAMINE", "inchikey": "DAZXVJBJRMWXJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N/c1-4-5(2)3/h4H2,1-3H3", "smiles": "CCN(C)C"}, {"compound_id": 3442238, "pref_name": "N-(2-METHOXYPHENYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "NIIRKOFYJLPGRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3O/c1-12-10-15(13-6-5-7-14(11-13)19(20,21)22)18(25-24-12)23-16-8-3-4-9-17(16)26-2/h3-11H,1-2H3,(H,23,25)", "smiles": "COc1ccccc1Nc2nnc(C)cc2c3cccc(c3)C(F)(F)F"}, {"compound_id": 3436315, "pref_name": "4-(3-(4-CHLOROPHENYL)-4-{[2-(4-(4-CHLOROPHENYL)-1,3-THIAZOL-2-YL)-HYDRAZONO]METHYL}-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "ZJMBGYTUSMAEJZ-VFLNYLIXSA-N", "inchi": "InChI=1S/C25H18Cl2N6O2S2/c26-19-5-1-16(2-6-19)23-15-36-25(30-23)31-29-13-18-14-33(21-9-11-22(12-10-21)37(28,34)35)32-24(18)17-3-7-20(27)8-4-17/h1-15H,(H,30,31)(H2,28,34,35)/b29-13+", "smiles": "NS(=O)(=O)c1ccc(cc1)n2cc(\\C=N\\Nc3nc(cs3)c4ccc(Cl)cc4)c(n2)c5ccc(Cl)cc5"}, {"compound_id": 3197301, "pref_name": "TP_9858", "inchikey": "JKMMVTGVPCFHSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2/c1-2-12-6-8-13(9-7-12)10-11-14-4-3-5-15(17)16(14)18/h3-9,17-18H,2,10-11H2,1H3", "smiles": "CCc1ccc(CCc2cccc(O)c2O)cc1"}, {"compound_id": 3213490, "pref_name": "1-DOTRIACONTENE", "inchikey": "WMRDPJYQERQCEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-32H2,2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C"}, {"compound_id": 3224955, "pref_name": "PROPYL-3-TERT-BUTYLPHENOXYACETATE", "inchikey": "PFIYGPDMTJWGJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-5-9-17-14(16)11-18-13-8-6-7-12(10-13)15(2,3)4/h6-8,10H,5,9,11H2,1-4H3", "smiles": "CCCOC(=O)COc1cc(ccc1)C(C)(C)C"}, {"compound_id": 3235228, "pref_name": "N-(4-AMINO-4-CARBOXY-1-HYDROXYBUTYLIDENE)GLUTAMIC ACID", "inchikey": "OWQDWQKWSLFFFR-WDSKDSINSA-N", "inchi": "InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1", "smiles": "O=C(NC(C(=O)O)CCC(=O)O)CCC(C(=O)O)N"}, {"compound_id": 3251166, "pref_name": "METHYL 2-HYDROXY-2-METHYLHEXAHYDRO-1H-PYRROLIZINE-1-CARBOXYLATE (TUSSILAGINE)", "inchikey": "LADVYSUMGRTFSZ-QXFUBDJGSA-N", "inchi": "InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10+/m0/s1", "smiles": "C[C@]1(CN2CCC[C@H]2[C@@H]1C(=O)OC)O"}, {"compound_id": 3231897, "pref_name": "1-(3-TRIFLUOROMETHYLTRITYL)-1H-1,2,4-TRIAZOLE", "inchikey": "LXMQMMSGERCRSU-UHFFFAOYSA-N", "inchi": "InChI=1/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H", "smiles": "FC(F)(F)C1=CC=CC(=C1)C(C=2C=CC=CC2)(C=3C=CC=CC3)N4N=CN=C4"}, {"compound_id": 3450152, "pref_name": "O-ETHYL-N-(3-(4-(2-ETHYLBUTYL)PHENOXY)PROPYL)HYDROXYLAMINE", "inchikey": "MWJZDLMYLURZEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29NO2/c1-4-15(5-2)14-16-8-10-17(11-9-16)19-13-7-12-18-20-6-3/h8-11,15,18H,4-7,12-14H2,1-3H3", "smiles": "CCONCCCOc1ccc(CC(CC)CC)cc1"}, {"compound_id": 3211749, "pref_name": "METHYLENE DIBUTYLDITHIOCARBAMATE", "inchikey": "LMODBLQHQHXPEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38N2S4/c1-5-9-13-20(14-10-6-2)18(22)24-17-25-19(23)21(15-11-7-3)16-12-8-4/h5-17H2,1-4H3", "smiles": "CCCCN(CCCC)C(=S)SCSC(=S)N(CCCC)CCCC"}, {"compound_id": 3453477, "pref_name": "METHYL 2-(2-((1,4-DIMETHYL-3-(4-(2,2,2-TRIFLUOROETHOXY)PHENYL)-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "HSSRVLNWLCKMEB-KGENOOAVSA-N", "inchi": "InChI=1S/C25H25F3N2O5/c1-16-22(17-9-11-19(12-10-17)35-15-25(26,27)28)29-30(2)23(16)34-13-18-7-5-6-8-20(18)21(14-32-3)24(31)33-4/h5-12,14H,13,15H2,1-4H3/b21-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(OCC(F)(F)F)cc3"}, {"compound_id": 3200553, "pref_name": "2-ETHYLHEXYL NITRATE", "inchikey": "NKRVGWFEFKCZAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3", "smiles": "CCCCC(CC)CO[N+]([O-])=O"}, {"compound_id": 3247804, "pref_name": "(3Z)-HEX-3-EN-1-YL SALICYLATE", "inchikey": "IEPWIPZLLIOZLU-ARJAWSKDSA-N", "inchi": "InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3-", "smiles": "CCC=C/CCOC(=O)C1=C(O)C=CC=C1"}, {"compound_id": 3216786, "pref_name": "2-[(3-FLUOROPHENYL)THIO]-5-(TRIFLUOROMETHYL)BENZOIC ACID", "inchikey": "JADNZDIOGGBXLP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H8F4O2S/c15-9-2-1-3-10(7-9)21-12-5-4-8(14(16,17)18)6-11(12)13(19)20/h1-7H,(H,19,20)", "smiles": "O=C(O)C1=CC(=CC=C1SC=2C=CC=C(F)C2)C(F)(F)F"}, {"compound_id": 2126335, "pref_name": "CPP-115", "inchikey": "CBSRETZPFOBWNG-UCORVYFPSA-N", "inchi": "InChI=1S/C7H9F2NO2/c8-6(9)4-1-3(7(11)12)2-5(4)10/h3,5H,1-2,10H2,(H,11,12)/t3-,5-/m0/s1", "smiles": "N[C@H]1C[C@@H](C(=O)O)CC1=C(F)F"}, {"compound_id": 3213841, "pref_name": "2-[(DIMETHYLAMINO)METHYL]-1-(3-METHOXYPHENYL)CYCLOHEXAN-1-OL", "inchikey": "TVYLLZQTGLZFBW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3", "smiles": "COc1cccc(c1)C2(O)CCCCC2CN(C)C"}, {"compound_id": 3452672, "pref_name": "(E)-N,N-DIISOPROPYL-N-{4-[3-(3-OXO-1HPYRROLO[3,4-B]QUINOLIN-2(3H)-YL)PROP-1-ENYL]PHENYL}ACETAMIDE", "inchikey": "BESOMKYXXMSUBT-BQYQJAHWSA-N", "inchi": "InChI=1S/C28H31N3O2/c1-19(2)31(20(3)4)26(32)16-22-13-11-21(12-14-22)8-7-15-30-18-24-17-23-9-5-6-10-25(23)29-27(24)28(30)33/h5-14,17,19-20H,15-16,18H2,1-4H3/b8-7+", "smiles": "CC(C)N(C(C)C)C(=O)Cc1ccc(\\C=C\\CN2Cc3cc4ccccc4nc3C2=O)cc1"}, {"compound_id": 3234128, "pref_name": "BROMOTRIMETHYLGERMANE", "inchikey": "WMFCXPWEKRAKMH-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9BrGe/c1-5(2,3)4/h1-3H3", "smiles": "C[Ge](C)(C)Br"}, {"compound_id": 2320506, "pref_name": "DIROCAFTOR", "inchikey": "TYQIFWXBQYAKCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O3Si2/c1-28(2,3)19-12-20(29(4,5)6)18(25)11-17(19)24-22(27)15-13-23-16-10-8-7-9-14(16)21(15)26/h7-13,25H,1-6H3,(H,23,26)(H,24,27)", "smiles": "C[Si](C)(C)c1cc([Si](C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O"}, {"compound_id": 3195438, "pref_name": "LITHOSENINE", "inchikey": "MOXWDXAGEVGLLJ-WMHAJJRKSA-N", "inchi": "InChI=1S/C20H33NO8/c1-12(22)20(27,19(4,5)26)17(24)28-11-13-6-8-21-9-7-14(16(13)21)29-15(23)10-18(2,3)25/h6,12,14,16,22,25-27H,7-11H2,1-5H3/t12-,14+,16+,20+/m0/s1", "smiles": "C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)O"}, {"compound_id": 3212000, "pref_name": "4-METHYL-2-OCTYL-1,3-DIOXOLANE", "inchikey": "AGNUIQKIUPCFET-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12/h11-12H,3-10H2,1-2H3", "smiles": "O1CC(OC1CCCCCCCC)C"}, {"compound_id": 3229856, "pref_name": "5,12-NAPHTHACENEDIONE", "inchikey": "LZPBKINTWROMEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h1-10H", "smiles": "O=C1c2c(cccc2)C(=O)c2c1cc1ccccc1c2"}, {"compound_id": 3448198, "pref_name": "2-CHLORO-5-((2-(2-((DIMETHYL(PHENYL)SILYL)METHYLTHIO)-1-NITROETHYLIDENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "KANBIQZGKJDVTI-CZIZESTLSA-N", "inchi": "InChI=1S/C20H25ClN4O2SSi/c1-29(2,17-6-4-3-5-7-17)15-28-14-18(25(26)27)20-22-10-11-24(20)13-16-8-9-19(21)23-12-16/h3-9,12,22H,10-11,13-15H2,1-2H3/b20-18+", "smiles": "C[Si](C)(CSC\\C(=C/1\\NCCN1Cc2ccc(Cl)nc2)\\[N+](=O)[O-])c3ccccc3"}, {"compound_id": 3435121, "pref_name": "(S)-(2-(BROMOMETHYL)PYRROLIDIN-1-YL)(2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHANONE", "inchikey": "BKJNKPZBHMUODU-HNNXBMFYSA-N", "inchi": "InChI=1S/C24H26BrNO5/c1-28-20-9-14-8-19(24(27)26-7-5-6-15(26)13-25)18-12-23(31-4)22(30-3)11-17(18)16(14)10-21(20)29-2/h8-12,15H,5-7,13H2,1-4H3/t15-/m0/s1", "smiles": "COc1cc2cc(C(=O)N3CCC[C@H]3CBr)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3457682, "pref_name": "6-(6,8-DICHLORO-2H-1,3-BENZOXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "ASYNGEXLXBMBKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Cl2NO3/c24-16-8-15-12-26(13-28-23(15)19(25)9-16)17-6-7-21-18(10-17)20(27)11-22(29-21)14-4-2-1-3-5-14/h1-11H,12-13H2", "smiles": "Clc1cc(Cl)c2OCN(Cc2c1)c3ccc4OC(=CC(=O)c4c3)c5ccccc5"}, {"compound_id": 3439027, "pref_name": "3-(4-CHLORO-PHENYLCARBAMOYL)-1-[(4-CHLORO-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "SSPSGQHQSMWXMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl2N3O2.ClH/c21-15-3-7-17(8-4-15)23-19(26)13-25-11-1-2-14(12-25)20(27)24-18-9-5-16(22)6-10-18;/h1-12H,13H2,(H-,23,24,26,27);1H", "smiles": "[Cl-].Clc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccc(Cl)cc3)cc1"}, {"compound_id": 3220529, "pref_name": "1-BENZYL-4-METHYLQUINOLINIUM CHLORIDE", "inchikey": "CHVNPOOMQVUQHU-UHFFFAOYSA-M", "inchi": "InChI=1/C17H16N.ClH/c1-14-11-12-18(13-15-7-3-2-4-8-15)17-10-6-5-9-16(14)17;/h2-12H,13H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+]=2C=CC(=C3C=CC=CC32)C"}, {"compound_id": 3208111, "pref_name": "DIHYDROOENANTHOTOXIN", "inchikey": "SZYKBBPFQKNSPD-NNRSTCLESA-N", "smiles": "CCC[C@H](CC/C=C/C=C/C#CC#CCCCO)O"}, {"compound_id": 3448924, "pref_name": "N-BUTYLEUGENOL", "inchikey": "UHKLUPWESCIICB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-6-10-16-13-9-8-12(7-5-2)11-14(13)15-3/h5,8-9,11H,2,4,6-7,10H2,1,3H3", "smiles": "CCCCOc1ccc(CC=C)cc1OC"}, {"compound_id": 3201000, "pref_name": "2-CARBOXYETHYLBIS(2-HYDROXYETHYL)-3-((PERFLUORO-1-OXOOCTYL)AMINO)PROPYLAMMONIUM HYDROXIDE", "inchikey": "QWXFQEDOSLXNLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21F15N2O5/c19-12(20,11(40)34-3-1-4-35(6-8-36,7-9-37)5-2-10(38)39)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h36-37H,1-9H2,(H-,34,38,39,40)/p+1", "smiles": "[OH-].OCC[N+](CCO)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(O)=O"}, {"compound_id": 3443405, "pref_name": "6-(2,2'-BIFURAN-5-YL)NICOTINAMIDINE", "inchikey": "PMZSCKMLQPLUNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O2/c15-14(16)9-3-4-10(17-8-9)11-5-6-13(19-11)12-2-1-7-18-12/h1-8H,(H3,15,16)", "smiles": "NC(=N)c1ccc(nc1)c2oc(cc2)c3occc3"}, {"compound_id": 3220471, "pref_name": "4-HYDROXYBUFURALOL", "inchikey": "VWEQAYFMBKZBLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO3/c1-5-10-6-7-12(18)11-8-14(20-15(10)11)13(19)9-17-16(2,3)4/h6-8,13,17-19H,5,9H2,1-4H3", "smiles": "CCc1ccc(c2cc(C(CNC(C)(C)C)O)oc12)O"}, {"compound_id": 3238144, "pref_name": "2-AMINOETHYL (R)-2,3-BIS(HEXADECYLOXY)PROPYL HYDROGEN PHOSPHATE", "inchikey": "UXDBPOWEWOXJCE-DIPNUNPCSA-N", "inchi": "InChI=1S/C37H78NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-37(36-44-45(39,40)43-34-31-38)42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,38H2,1-2H3,(H,39,40)/t37-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC"}, {"compound_id": 3445089, "pref_name": "ETHYL 1-PHENYLETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "HNPZREOJTXIGRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27ClN2O4S/c1-5-34-27(32)23-16(2)30-17(3)24(28(33)35-18(4)19-9-7-6-8-10-19)25(23)22-15-36-26(31-22)20-11-13-21(29)14-12-20/h6-15,18,25,30H,5H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC(C)c4ccccc4)C"}, {"compound_id": 3257328, "pref_name": "PENTANENITRILE, 4,4-DIMETHYL-3-OXO-", "inchikey": "MXZMACXOMZKYHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3", "smiles": "CC(C)(C)C(=O)CC#N"}, {"compound_id": 3223779, "pref_name": "METHYL CYCLOPROPANECARBOXYLATE", "inchikey": "PKAHQJNJPDVTDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-7-5(6)4-2-3-4/h4H,2-3H2,1H3", "smiles": "COC(=O)C1CC1"}, {"compound_id": 3194503, "pref_name": "BIS[2-(DIMETHYLAMINO)ETHYL] ADIPATE", "inchikey": "LQIWJZRUBHDHFH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28N2O4/c1-15(2)9-11-19-13(17)7-5-6-8-14(18)20-12-10-16(3)4/h5-12H2,1-4H3", "smiles": "O=C(OCCN(C)C)CCCCC(=O)OCCN(C)C"}, {"compound_id": 3439587, "pref_name": "3-(3-(2,4-DICHLOROPHENYL)ACRYLOYL)-4-HYDROXY-2H-CHROMEN-2-ONE", "inchikey": "KALYKVWKZOYVMM-SOFGYWHQSA-N", "inchi": "InChI=1S/C18H10Cl2O4/c19-11-7-5-10(13(20)9-11)6-8-14(21)16-17(22)12-3-1-2-4-15(12)24-18(16)23/h1-9,22H/b8-6+", "smiles": "OC1=C(C(=O)\\C=C\\c2ccc(Cl)cc2Cl)C(=O)Oc3ccccc13"}, {"compound_id": 3261883, "pref_name": "PIPERIDINE, 1-HYDROXY-", "inchikey": "LKPFBGKZCCBZDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO/c7-6-4-2-1-3-5-6/h7H,1-5H2", "smiles": "ON1CCCCC1"}, {"compound_id": 3257100, "pref_name": "5-METHYL-2-(PROPAN-2-YL)CYCLOHEXYL 2-METHYLBUT-2-ENOATE", "inchikey": "HCXHHVYXOBMFPA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h6,10-11,13-14H,7-9H2,1-5H3", "smiles": "CC=C(/C)C(=O)OC1CC(C)CCC1C(C)C"}, {"compound_id": 3224215, "pref_name": "VENLAFAXINE MET 29 -632", "inchikey": "AUWJSELFGOBNSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H45ClNO14/c1-31(2,30,25-21(36)17(32)19(34)23(44-25)27(38)39,26-22(37)18(33)20(35)24(45-26)28(40)41)13-16(29(42)11-5-4-6-12-29)14-7-9-15(43-3)10-8-14/h7-10,16-26,32-37,42H,4-6,11-13H2,1-3H3,(H,38,39)(H,40,41)", "smiles": "OC1(C(c2ccc(OC)cc2)CN(C3C(C(C(C(O3)C(O)=O)O)O)O)(C4C(C(C(C(O4)C(O)=O)O)O)O)(C)(Cl)C)CCCCC1"}, {"compound_id": 3213795, "pref_name": "2-PROPENOIC ACID, 2-CYANO-, 1-METHYLHEPTYL ESTER", "inchikey": "CQVWXNBVRLKXPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO2/c1-4-5-6-7-8-11(3)15-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3", "smiles": "CCCCCCC(C)OC(=O)C(=C)C#N"}, {"compound_id": 3219772, "pref_name": "2-ACRYLAMIDO-2-METHYL-1-PROPANESULFONIC ACID", "inchikey": "XHZPRMZZQOIPDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)", "smiles": "CC(C)(CS(O)(=O)=O)NC(=O)C=C"}, {"compound_id": 3200529, "pref_name": "DINICONAZOLE", "inchikey": "FBOUIAKEJMZPQG-AWNIVKPZSA-N", "inchi": "InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+", "smiles": "CC(C)(C)C(O)C(=C/c1ccc(Cl)cc1Cl)1cncn1"}, {"compound_id": 3439179, "pref_name": "N-(4-((3-BUTYL-5-(ISOBUTYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "FPPSQDPPIKRYFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N8OS/c1-4-5-10-22-27-30-25(35-16-17(2)3)33(22)15-18-11-13-19(14-12-18)26-24(34)21-9-7-6-8-20(21)23-28-31-32-29-23/h6-9,11-14,17H,4-5,10,15-16H2,1-3H3,(H,26,34)(H,28,29,31,32)", "smiles": "CCCCc1nnc(SCC(C)C)n1Cc2ccc(NC(=O)c3ccccc3c4nnn[nH]4)cc2"}, {"compound_id": 3232667, "pref_name": "METHYL 3-\u00ce\u00b1,7-\u00ce\u00b1-DIACETOXY-12-OXO-5-\u00ce\u00b2-CHOLAN-24-OATE", "inchikey": "GVIZCQOBODPSLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3", "smiles": "COC(=O)CCC(C)C1CCC2C3C(CC4CC(CCC4(C)C3CC(=O)C12C)OC(C)=O)OC(C)=O"}, {"compound_id": 3441249, "pref_name": "1-(2-CHLORO-5-THIAZOLYL)METHYL-2-NITROMETHYLENE-IMIDAZOLIDINE ", "inchikey": "XKVCBURYVNLQRB-FNORWQNLSA-N", "inchi": "InChI=1S/C8H9ClN4O2S/c9-8-11-3-6(16-8)4-12-2-1-10-7(12)5-13(14)15/h3,5,10H,1-2,4H2/b7-5+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2cnc(Cl)s2"}, {"compound_id": 3255142, "pref_name": "TRIS(DICHLOROPROPYL) PHOSPHATE", "inchikey": "CYVHHNPJNLNIEP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15Cl6O4P/c1-4-7(10,11)17-20(16,18-8(12,13)5-2)19-9(14,15)6-3/h4-6H2,1-3H3", "smiles": "O=P(OC(Cl)(Cl)CC)(OC(Cl)(Cl)CC)OC(Cl)(Cl)CC"}, {"compound_id": 3201204, "pref_name": "2-[[4-[[2-ACETAMIDO-4-(DIETHYLAMINO)PHENYL]AZO]-5-METHOXY-2-METHYLPHENYL]SULPHONYL]ETHYL PROPIONATE", "inchikey": "QNHFJOWAGUXXFU-UHFFFAOYSA-N", "inchi": "InChI=1/C25H34N4O6S/c1-7-25(31)35-12-13-36(32,33)24-16-23(34-6)22(14-17(24)4)28-27-20-11-10-19(29(8-2)9-3)15-21(20)26-18(5)30/h10-11,14-16H,7-9,12-13H2,1-6H3,(H,26,30)", "smiles": "O=C(OCCS(=O)(=O)C1=CC(OC)=C(N=NC2=CC=C(C=C2NC(=O)C)N(CC)CC)C=C1C)CC"}, {"compound_id": 3255881, "pref_name": "1,8-BIS((4-(2-HYDROXYETHOXY)PHENYL)AMINO)ANTHRAQUINONE", "inchikey": "YBMYFNLKIQTRKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N2O6/c33-15-17-37-21-11-7-19(8-12-21)31-25-5-1-3-23-27(25)30(36)28-24(29(23)35)4-2-6-26(28)32-20-9-13-22(14-10-20)38-18-16-34/h1-14,31-34H,15-18H2", "smiles": "OCCOc1ccc(Nc2cccc3c2C(=O)c2c(Nc4ccc(OCCO)cc4)cccc2C3=O)cc1"}, {"compound_id": 3450522, "pref_name": "4-(4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "CUGWFVNIUOALGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F4NO/c16-13-6-5-9(7-12(13)15(17,18)19)14-11-4-2-1-3-10(11)8-21-20-14/h1-7H,8H2", "smiles": "Fc1ccc(cc1C(F)(F)F)C2=NOCc3ccccc23"}, {"compound_id": 3460055, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-7-(1-HYDROXYETHYL)-1,4A,6A-TRIMETHYLTETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-2(3H)-ONE", "inchikey": "HABYHHAEXZCLGB-UDHVOZIPSA-N", "inchi": "InChI=1S/C21H35NO2/c1-13(23)15-6-7-16-14-5-8-18-21(3,12-10-19(24)22(18)4)17(14)9-11-20(15,16)2/h13-18,23H,5-12H2,1-4H3/t13?,14-,15+,16-,17-,18+,20+,21+/m0/s1", "smiles": "CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3446693, "pref_name": "2-IMINO-3-[4-(2,4-DICHLORO-5-FLUOROPHENYL)THIAZOL-2-YL]-THIAZOLIDIN-4-ONE", "inchikey": "LEOHGOYQSRJGOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2FN3OS2/c13-6-2-7(14)8(15)1-5(6)9-3-21-12(17-9)18-10(19)4-20-11(18)16/h1-3,16H,4H2", "smiles": "Fc1cc(c(Cl)cc1Cl)c2csc(n2)N3C(=O)CSC3=N"}, {"compound_id": 3443026, "pref_name": "(E)-N'-(3-METHYLBENZYLIDENE)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "VBHOBSZQRBZXDS-LPYMAVHISA-N", "inchi": "InChI=1S/C21H18N6OS/c1-15-6-4-7-16(12-15)13-22-23-20(28)14-29-21-24-25-26-27(21)19-11-5-9-17-8-2-3-10-18(17)19/h2-13H,14H2,1H3,(H,23,28)/b22-13+", "smiles": "Cc1cccc(\\C=N\\NC(=O)CSc2nnnn2c3cccc4ccccc34)c1"}, {"compound_id": 3225497, "pref_name": "2-PHENYLGLYCERIC ACID", "inchikey": "IWEPXSFVSUOTLW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O4/c10-6-9(13,8(11)12)7-4-2-1-3-5-7/h1-5,10,13H,6H2,(H,11,12)", "smiles": "O=C(O)C(O)(C=1C=CC=CC1)CO"}, {"compound_id": 3454488, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO[C]CHROMEN-3-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "HIKXKZSZDVBGDG-PXLXIMEGSA-N", "inchi": "InChI=1S/C25H24O6/c1-28-15-22(24(26)29-2)18-8-4-3-7-16(18)14-30-17-11-12-20-19-9-5-6-10-21(19)25(27)31-23(20)13-17/h3-4,7-8,11-13,15H,5-6,9-10,14H2,1-2H3/b22-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C4=C(CCCC4)C(=O)Oc3c2"}, {"compound_id": 3455030, "pref_name": "MACROCIDIN A", "inchikey": "MMJLIEREEJXFMU-YECRGUBPSA-N", "inchi": "InChI=1S/C20H23NO5/c1-11-3-2-4-15-16(26-15)10-25-13-7-5-12(6-8-13)9-14-19(23)17(18(11)22)20(24)21-14/h5-8,11,14-16,22H,2-4,9-10H2,1H3,(H,21,24)/b18-17-/t11-,14+,15+,16+/m0/s1", "smiles": "C[C@H]1CCC[C@H]2O[C@@H]2COc3ccc(C[C@H]4NC(=O)\\C(=C\\1/O)\\C4=O)cc3"}, {"compound_id": 3210248, "pref_name": "3,5-DICHLORO-4-ETHOXYTOLUENE", "inchikey": "RJPFGDAVUZZKMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2O/c1-3-12-9-7(10)4-6(2)5-8(9)11/h4-5H,3H2,1-2H3", "smiles": "CCOc1c(Cl)cc(C)cc1Cl"}, {"compound_id": 3460528, "pref_name": "N-(3-FLUOROPHENYL)-2-[(2-OXO-3-(4-METHYLPHENYL)-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "FJIDAVNWQMKZNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18FN5O2S/c1-15-9-11-16(12-10-15)22-24(33)29-23-19-7-2-3-8-20(19)28-25(31(23)30-22)34-14-21(32)27-18-6-4-5-17(26)13-18/h2-13H,14H2,1H3,(H,27,32)", "smiles": "Cc1ccc(cc1)C2=NN3C(=Nc4ccccc4C3=NC2=O)SCC(=O)Nc5cccc(F)c5"}, {"compound_id": 2126830, "pref_name": "GEFAPIXANT", "inchikey": "HLWURFKMDLAKOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)", "smiles": "COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O"}, {"compound_id": 3429343, "pref_name": "2-{4-[5-(4-CHLOROPHENYL)-2-METHYLTHIAZOL-4-YLMETHOXY]PHENYL}-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "GYIVTDQIAWKBFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28ClN3O3S/c1-19-33-27(29(39-19)20-7-12-23(32)13-8-20)18-38-25-14-9-21(10-15-25)30-34-26-17-22(31(36)37)11-16-28(26)35(30)24-5-3-2-4-6-24/h7-17,24H,2-6,18H2,1H3,(H,36,37)", "smiles": "Cc1nc(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c(s1)c6ccc(Cl)cc6"}, {"compound_id": 3432088, "pref_name": "IMAZAQUIN", "inchikey": "CABMTIJINOIHOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)", "smiles": "CC(C)C1(C)N=C(NC1=O)c2nc3ccccc3cc2C(=O)O"}, {"compound_id": 3448546, "pref_name": "1-CYCLOHEXYL-3,4-DIMETHYL-1H-PYRROLE-2,5-DIONE", "inchikey": "HYEFSQVPFYQDCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-8-9(2)12(15)13(11(8)14)10-6-4-3-5-7-10/h10H,3-7H2,1-2H3", "smiles": "CC1=C(C)C(=O)N(C2CCCCC2)C1=O"}, {"compound_id": 3219920, "pref_name": "[S(R*,R*)]-2,3-DIMETHOXY-N,N,N',N'-TETRAMETHYLBUTANE-1,4-DIAMINE", "inchikey": "VYQCQNCBTMHEFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2O2/c1-11(2)7-9(13-5)10(14-6)8-12(3)4/h9-10H,7-8H2,1-6H3", "smiles": "COC(CN(C)C)C(CN(C)C)OC"}, {"compound_id": 3229923, "pref_name": "CHLOROTRIETHYLSILANE", "inchikey": "DCFKHNIGBAHNSS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15ClSi/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3", "smiles": "Cl[Si](CC)(CC)CC"}, {"compound_id": 3245595, "pref_name": "16-METHOXYTABERSONINE (ERVAMYCINE)", "inchikey": "AEXBRBWRPNGGEZ-FKBYEOEOSA-N", "inchi": "InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1", "smiles": "CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC"}, {"compound_id": 3254036, "pref_name": "2-METHYLBUTYL PHENYLACETATE", "inchikey": "CTASGNLIGDMFEW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-3-11(2)10-15-13(14)9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3", "smiles": "O=C(OCC(C)CC)CC=1C=CC=CC1"}, {"compound_id": 3227317, "pref_name": "4-[2-[(CYCLOHEXYLCARBONIMIDOYL)AMINO]ETHYL]-4-METHYLMORPHOLINIUM TOLUENE-P-SULPHONATE", "inchikey": "GBCAVSYHPPARHX-UHFFFAOYSA-M", "inchi": "InChI=1/C14H26N3O.C7H8O3S/c1-17(9-11-18-12-10-17)8-7-15-13-16-14-5-3-2-4-6-14;1-6-2-4-7(5-3-6)11(8,9)10/h14H,2-12H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.C(=NCC[N+]1(C)CCOCC1)=NC2CCCCC2"}, {"compound_id": 3246411, "pref_name": "BISPHENOL B", "inchikey": "HTVITOHKHWFJKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3", "smiles": "CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3222823, "pref_name": "2,5-DIAMINO-4-METHYLPHENOL DIHYDROBROMIDE", "inchikey": "NSPDFRHYMFMWON-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O.2BrH/c1-4-2-6(9)7(10)3-5(4)8;;/h2-3,10H,8-9H2,1H3;2*1H", "smiles": "Br.Br.OC=1C=C(N)C(=CC1N)C"}, {"compound_id": 3434793, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL 4-METHYLBENZOATE", "inchikey": "JOPYLSLLZYQJGV-ZWCUEREDSA-N", "inchi": "InChI=1S/C22H22O5/c1-13-4-6-15(7-5-13)20(23)26-17-8-10-22(3)18(14(17)2)21(24)27-19(22)16-9-11-25-12-16/h4-7,9,11-12,17,19H,8,10H2,1-3H3/t17-,19+,22-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)c4ccc(C)cc4"}, {"compound_id": 2125316, "pref_name": "SULCONAZOLE NITRATE", "inchikey": "CRKGMGQUHDNAPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl3N2S.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)", "smiles": "Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O"}, {"compound_id": 3223330, "pref_name": "2-NONYLNAPHTHALENE", "inchikey": "BVGNMQMWUMKSMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26/c1-2-3-4-5-6-7-8-11-17-14-15-18-12-9-10-13-19(18)16-17/h9-10,12-16H,2-8,11H2,1H3", "smiles": "CCCCCCCCCc1cc2c(cccc2)cc1"}, {"compound_id": 3449754, "pref_name": "2-(4-PHENOXYPHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "HLUHEQJKSIPFTA-SFQUDFHCSA-N", "inchi": "InChI=1S/C16H17NO3/c1-2-19-17-12-13-18-14-8-10-16(11-9-14)20-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3/b17-12+", "smiles": "CCO\\N=C\\COc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 2324728, "pref_name": "SIRPIGLENASTAT", "inchikey": "LQNMCWOJACNQQM-PMACEKPBSA-N", "inchi": "InChI=1S/C22H27N5O5/c1-13(2)32-22(31)19(9-8-16(29)12-25-23)27-21(30)20(26-14(3)28)10-15-11-24-18-7-5-4-6-17(15)18/h4-7,11-13,19-20,24H,8-10H2,1-3H3,(H,26,28)(H,27,30)/t19-,20-/m0/s1", "smiles": "CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C"}, {"compound_id": 3459333, "pref_name": "N,N-DIMETHYL-2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-4-YL)ETHANAMINE TRIHYDROBROMIDE", "inchikey": "FBFZSSIBGVBCMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26N4S.3BrH/c1-4-6-17-8-10-18(11-9-17)14-15-13(12-19-14)5-7-16(2)3;;;/h12H,4-11H2,1-3H3;3*1H", "smiles": "Br.Br.Br.CCCN1CCN(CC1)c2nc(CCN(C)C)cs2"}, {"compound_id": 3224342, "pref_name": "2-(2-BROMOETHYL)-1,3-DIOXOLANE", "inchikey": "GGZQLTVZPOGLCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9BrO2/c6-2-1-5-7-3-4-8-5/h5H,1-4H2", "smiles": "BrCCC1OCCO1"}, {"compound_id": 3211109, "pref_name": "PROPANEDINITRILE, [[4-[BIS(2-HYDROXYETHYL)AMINO]-2-METHYLPHENYL]METHYLENE]-", "inchikey": "XCHBWNUDMKFJDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O2/c1-12-8-15(18(4-6-19)5-7-20)3-2-14(12)9-13(10-16)11-17/h2-3,8-9,19-20H,4-7H2,1H3", "smiles": "Cc1cc(ccc1C=C(C#N)C#N)N(CCO)CCO"}, {"compound_id": 3446934, "pref_name": "1-METHYL-N-PHENOXY-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "UPSRHYWWVXDQHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3O3/c1-25-11-16(17(26)24-28-15-8-3-2-4-9-15)18(23-25)27-12-13-6-5-7-14(10-13)19(20,21)22/h2-11H,12H2,1H3,(H,24,26)", "smiles": "Cn1cc(C(=O)NOc2ccccc2)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3442408, "pref_name": "2-HEXYL-D-DIBOA", "inchikey": "ATWQPXMJVWHFMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO3/c1-2-3-4-5-10-13-14(16)15(17)11-8-6-7-9-12(11)18-13/h6-9,13,17H,2-5,10H2,1H3", "smiles": "CCCCCCC1Oc2ccccc2N(O)C1=O"}, {"compound_id": 3236899, "pref_name": "2,2'-[CYCLOHEXYLIDENEBIS[(2-METHYL-4,1-PHENYLENE)AZO]]BIS[4-BUTYLPHENOL]", "inchikey": "WLTXMUDEAUCYGL-UHFFFAOYSA-N", "inchi": "InChI=1/C40H48N4O2/c1-5-7-12-30-14-20-38(45)36(26-30)43-41-34-18-16-32(24-28(34)3)40(22-10-9-11-23-40)33-17-19-35(29(4)25-33)42-44-37-27-31(13-8-6-2)15-21-39(37)46/h14-21,24-27,45-46H,5-13,22-23H2,1-4H3", "smiles": "OC1=CC=C(C=C1N=NC2=CC=C(C=C2C)C3(C4=CC=C(N=NC5=CC(=CC=C5O)CCCC)C(=C4)C)CCCCC3)CCCC"}, {"compound_id": 3229886, "pref_name": "C16 ALCOHOL, PREDOMINATELY LINEAR 24 EO", "inchikey": "KADSLNYAWOYCIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C64H130O25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-66-19-21-68-23-25-70-27-29-72-31-33-74-35-37-76-39-41-78-43-45-80-47-49-82-51-53-84-55-57-86-59-61-88-63-64-89-62-60-87-58-56-85-54-52-83-50-48-81-46-44-79-42-40-77-38-36-75-34-32-73-30-28-71-26-24-69-22-20-67-18-16-65/h65H,2-64H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3436580, "pref_name": "2,6-DIFLUORO-N-(6-METHOXYBENZOTHIAZOL-2-YL)BENZAMIDE", "inchikey": "UYICIIPPCNOMGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F2N2O2S/c1-21-8-5-6-11-12(7-8)22-15(18-11)19-14(20)13-9(16)3-2-4-10(13)17/h2-7H,1H3,(H,18,19,20)", "smiles": "COc1ccc2nc(NC(=O)c3c(F)cccc3F)sc2c1"}, {"compound_id": 3256745, "pref_name": "METHYL 4,6-O-BENZYLIDENE-A-D-GALACTOPYRANOSIDE, BIS(TOLUENE-P-SULPHONATE)", "inchikey": "MPNMHFPNHIKNOA-BBNIJSTKSA-N", "inchi": "InChI=1S/C28H30O10S2/c1-18-9-13-21(14-10-18)39(29,30)37-25-24-23(17-34-27(36-24)20-7-5-4-6-8-20)35-28(33-3)26(25)38-40(31,32)22-15-11-19(2)12-16-22/h4-16,23-28H,17H2,1-3H3/t23-,24+,25+,26-,27?,28+/m1/s1", "smiles": "CO[C@H]1O[C@@H]2COC(O[C@@H]2[C@H](O[S](=O)(=O)c3ccc(C)cc3)[C@H]1O[S](=O)(=O)c4ccc(C)cc4)c5ccccc5"}, {"compound_id": 3247781, "pref_name": "DIISOPENTYL TARTRATE", "inchikey": "VOBHVQRBBHSZAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O6/c1-9(2)5-7-19-13(17)11(15)12(16)14(18)20-8-6-10(3)4/h9-12,15-16H,5-8H2,1-4H3", "smiles": "O=C(OCCC(C)C)C(O)C(O)C(=O)OCCC(C)C"}, {"compound_id": 2123362, "pref_name": "CEFPODOXIME PROXETIL", "inchikey": "LTINZAODLRIQIX-FBXRGJNPSA-N", "inchi": "InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1", "smiles": "COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\\OC)c3csc(N)n3)[C@H]2SC1"}, {"compound_id": 3231977, "pref_name": "BENZENEETHANOL, .ALPHA.,.ALPHA.-DIMETHYL-, 1-PROPANOATE", "inchikey": "BLKIYRRGHOQSPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-4-12(14)15-13(2,3)10-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3", "smiles": "CCC(=O)OC(C)(C)Cc1ccccc1"}, {"compound_id": 3247625, "pref_name": "DIISOOCTYL ADIPATE", "inchikey": "CJFLBOQMPJCWLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O4/c1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4/h19-20H,5-18H2,1-4H3", "smiles": "CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C"}, {"compound_id": 3214816, "pref_name": "ETHANEDIAMIDE, N,N'-DIPHENYL-", "inchikey": "FTWUXYZHDFCGSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O2/c17-13(15-11-7-3-1-4-8-11)14(18)16-12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)", "smiles": "O=C(Nc1ccccc1)C(=O)Nc1ccccc1"}, {"compound_id": 3439148, "pref_name": "4-[4-PHENYLAMINO-6-(4-PHENYL-PIPERAZINE-1-YL)-[1,3,5]TRIAZINE-2-YLOXY]-CHROMEN-2-ONE", "inchikey": "LYZUTKTVAJVODB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N6O3/c35-25-19-24(22-13-7-8-14-23(22)36-25)37-28-31-26(29-20-9-3-1-4-10-20)30-27(32-28)34-17-15-33(16-18-34)21-11-5-2-6-12-21/h1-14,19H,15-18H2,(H,29,30,31,32)", "smiles": "O=C1Oc2ccccc2C(=C1)Oc3nc(Nc4ccccc4)nc(n3)N5CCN(CC5)c6ccccc6"}, {"compound_id": 3258718, "pref_name": "ZILEUTON O-GLUCURONIDE", "inchikey": "CYYKQHWQVGZJRJ-UPZRFPAJSA-N", "inchi": "InChI=1S/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/t7?,11-,12-,13+,14-,16-/m0/s1", "smiles": "CC(c1cc2ccccc2s1)N(C(=N)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3233532, "pref_name": "TRIISOPROPYLAMINE", "inchikey": "RKBCYCFRFCNLTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N/c1-7(2)10(8(3)4)9(5)6/h7-9H,1-6H3", "smiles": "CC(C)N(C(C)C)C(C)C"}, {"compound_id": 3206363, "pref_name": "2,6-DICHLORO-4,8-DI(PIPERIDIN-1-YL)PYRIMIDO(5,4-D)PYRIMIDINE", "inchikey": "PCVJQTVUJJJSRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20Cl2N6/c17-15-20-12-11(13(21-15)23-7-3-1-4-8-23)19-16(18)22-14(12)24-9-5-2-6-10-24/h1-10H2", "smiles": "Clc1nc(N2CCCCC2)c2nc(Cl)nc(N3CCCCC3)c2n1"}, {"compound_id": 3446823, "pref_name": "3ALPHA-HYDROXY-CYPERONE", "inchikey": "APWLDLGOYJHNIK-YUELXQCFSA-N", "inchi": "InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12,14,16H,1,5-9H2,2-4H3/t12-,14-,15+/m1/s1", "smiles": "CC(=C)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(=C2C1)C"}, {"compound_id": 3434384, "pref_name": "(3S,7R,8AS)-7-HYDROXY-3-(HYDROXYMETHYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE", "inchikey": "FUYZNZHRVJWTLT-SRQIZXRXSA-N", "inchi": "InChI=1S/C8H12N2O4/c11-3-5-8(14)10-2-4(12)1-6(10)7(13)9-5/h4-6,11-12H,1-3H2,(H,9,13)/t4-,5+,6+/m1/s1", "smiles": "OC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C1=O"}, {"compound_id": 3203792, "pref_name": "BENZO(K)FLUORANTHENE", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H", "smiles": "c1ccc2cc-3c(cc2c1)-c1cccc2cccc-3c12"}, {"compound_id": 3201733, "pref_name": "1-BUTANESULFONIC ACID", "inchikey": "QDHFHIQKOVNCNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)", "smiles": "CCCCS(O)(=O)=O"}, {"compound_id": 3233298, "pref_name": "2-BUTYNEDIOIC ACID", "inchikey": "YTIVTFGABIZHHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)", "smiles": "OC(=O)C#CC(=O)O"}, {"compound_id": 3456963, "pref_name": "1-(6-CHLORO-4-FLUOROBIPHENYL-3-YL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "LKGXCHDBWGQONF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClF3N3O/c1-9-21-23(16(24)22(9)15(19)20)14-7-11(12(17)8-13(14)18)10-5-3-2-4-6-10/h2-8,15H,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(c(Cl)cc2F)c3ccccc3"}, {"compound_id": 3213222, "pref_name": "2-(BUTYL-2-METHYLPHENOXY)-1-(2-PHENYLETHOXY)ETHANOL", "inchikey": "NCWUPLBOJNBYDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H30O3/c1-3-4-14-21(2)15-9-8-12-19(21)24-17-20(22)23-16-13-18-10-6-5-7-11-18/h5-12,15,19-20,22H,3-4,13-14,16-17H2,1-2H3", "smiles": "OC(OCCC=1C=CC=CC1)COC2C=CC=CC2(C)CCCC"}, {"compound_id": 3249738, "pref_name": "ACRIFLAVINE, HYDROCHLORIDE", "inchikey": "VOIIHIWFKDTYRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3/c1-8-11-4-2-9(15)6-13(11)17-14-7-10(16)3-5-12(8)14/h2-7H,15-16H2,1H3", "smiles": "[Cl-].Cc1c2ccc(N)cc2[nH+]c3cc(N)ccc13.Nc4ccc5cc6ccc(N)cc6nc5c4"}, {"compound_id": 3193729, "pref_name": "2-HEXYL-1-DECANOL", "inchikey": "XULHFMYCBKQGEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16-17H,3-15H2,1-2H3", "smiles": "CCCCCCCCC(CO)CCCCCC"}, {"compound_id": 3199927, "pref_name": "5-CHLOROINDOLE", "inchikey": "MYTGFBZJLDLWQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H", "smiles": "Clc1cc2c([nH]cc2)cc1"}, {"compound_id": 3193698, "pref_name": "1-(1-HYDROXYETHYL)-5-METHOXY-2-OXO-1,2,5,6,7,8,8A,8B-OCTAHYDROAZETO[2,1-A]ISOINDOLE-4-CARBOXYLATE", "inchikey": "QFEICXCLIGZEJB-SMXHIKSDSA-N", "inchi": "InChI=1S/C23H33NO8/c1-12(25)17-19-15-10-7-11-16(29-3)18(15)20(24(19)21(17)26)22(27)30-13(2)31-23(28)32-14-8-5-4-6-9-14/h12-17,19,25H,4-11H2,1-3H3/t12?,13?,15-,16-,17?,19+/m0/s1", "smiles": "CO[C@H]1CCC[C@@H]2[C@@H]3C(C(C)O)C(=O)N3C(=C12)C(=O)OC(C)OC(=O)OC4CCCCC4"}, {"compound_id": 3196488, "pref_name": "2-[[(5-AMINO-1,3,3-TRIMETHYLCYCLOHEXYL)METHYL]AMINO]ETHANOL", "inchikey": "QWLUUZCNBWLTQM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26N2O/c1-11(2)6-10(13)7-12(3,8-11)9-14-4-5-15/h10,14-15H,4-9,13H2,1-3H3", "smiles": "OCCNCC1(C)CC(N)CC(C)(C)C1"}, {"compound_id": 3453971, "pref_name": "(2E)-3-(4-FLUOROPHENYL)-1-(3-HYDROXYFURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "GOZYMIXXJXXRDW-ZZXKWVIFSA-N", "inchi": "InChI=1S/C13H9FO3/c14-10-4-1-9(2-5-10)3-6-11(15)13-12(16)7-8-17-13/h1-8,16H/b6-3+", "smiles": "Oc1ccoc1C(=O)\\C=C\\c2ccc(F)cc2"}, {"compound_id": 3198089, "pref_name": "4-TRANS-PROPYLCYCLOHEXANCARBONIC ACID-(4-METHOXYPHENYL)ESTER", "inchikey": "YOMOGIXKVWWEHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O3/c1-3-4-13-5-7-14(8-6-13)17(18)20-16-11-9-15(19-2)10-12-16/h9-14H,3-8H2,1-2H3", "smiles": "CCCC1CCC(CC1)C(=O)Oc2ccc(OC)cc2"}, {"compound_id": 2319051, "pref_name": "AZD-8055", "inchikey": "KVLFRAWTRWDEDF-IRXDYDNUSA-N", "inchi": "InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1", "smiles": "COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO"}, {"compound_id": 2126181, "pref_name": "CEFMETAZOLE", "inchikey": "SNBUBQHDYVFSQF-HIFRSBDPSA-N", "inchi": "InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1", "smiles": "CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21"}, {"compound_id": 3432403, "pref_name": "6-CHLORONICOTINIC ACID", "inchikey": "UAWMVMPAYRWUFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)", "smiles": "OC(=O)c1ccc(Cl)nc1"}, {"compound_id": 3254623, "pref_name": "BENZENESULFONIC ACID, 3-[[4-[[4-[(2-CYANOETHYL)ETHYLAMINO]PHENYL]AZO]-3-METHOXYPHENYL]AZO]-", "inchikey": "PKEUXPOEUNBWMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N6O4S/c1-3-30(15-5-14-25)21-11-8-18(9-12-21)26-29-23-13-10-20(17-24(23)34-2)28-27-19-6-4-7-22(16-19)35(31,32)33/h4,6-13,16-17H,3,5,15H2,1-2H3,(H,31,32,33)/b28-27+,29-26+", "smiles": "CCN(CCC#N)c1ccc(cc1)N=Nc1ccc(cc1OC)N=Nc1cccc(c1)S(=O)(=O)O"}, {"compound_id": 3213621, "pref_name": "BETA-HEXACHLOROCYCLOHEXANE (B-HCH)", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-", "smiles": "[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl)Cl"}, {"compound_id": 3240388, "pref_name": "6-CHLORONICOTINOYL CHLORIDE", "inchikey": "FMEBIWNKYZUWFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO/c7-5-2-1-4(3-9-5)6(8)10/h1-3H", "smiles": "ClC(=O)c1ccc(Cl)nc1"}, {"compound_id": 3202797, "pref_name": "BECIPARCIL", "inchikey": "LVFZTPIRDLQIGF-KXNHARMFSA-N", "inchi": "InChI=1S/C12H13NO3S2/c13-5-7-1-3-8(4-2-7)18-12-11(16)10(15)9(14)6-17-12/h1-4,9-12,14-16H,6H2/t9-,10+,11-,12+/m1/s1", "smiles": "O[C@@H]1CS[C@@H](Sc2ccc(cc2)C#N)[C@H](O)[C@H]1O"}, {"compound_id": 3228024, "pref_name": "AMYL NONANOATE", "inchikey": "DZOQJRHASSOUOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-3-5-7-8-9-10-12-14(15)16-13-11-6-4-2/h3-13H2,1-2H3", "smiles": "CCCCCCCCC(=O)OCCCCC"}, {"compound_id": 3237743, "pref_name": "3-METHYLCYCLOHEXENE", "inchikey": "UZPWKTCMUADILM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12/c1-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3", "smiles": "C1=CC(C)CCC1"}, {"compound_id": 3442164, "pref_name": "(R)-2-METHYL-1-((2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE", "inchikey": "QUISZXSABMBXEJ-OAHLLOKOSA-N", "inchi": "InChI=1S/C24H29NO4/c1-15-7-6-8-25(15)14-17-9-16-10-21(26-2)22(27-3)11-18(16)20-13-24(29-5)23(28-4)12-19(17)20/h9-13,15H,6-8,14H2,1-5H3/t15-/m1/s1", "smiles": "COc1cc2cc(CN3CCC[C@H]3C)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3450224, "pref_name": "N-(3\\\"-METHYLPHENYL)-2-[3-(4'-BROMO-2',6'-DIMETHYLPHENOXYMETHYL)-5-OXO-4,5-DIHYDRO-1,2,4-OXADIAZOL-4YL]ACETAMIDE", "inchikey": "XGPSDZLHXDLALO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20BrN3O4/c1-12-5-4-6-16(7-12)22-18(25)10-24-17(23-28-20(24)26)11-27-19-13(2)8-15(21)9-14(19)3/h4-9H,10-11H2,1-3H3,(H,22,25)", "smiles": "Cc1cccc(NC(=O)CN2C(=O)ON=C2COc3c(C)cc(Br)cc3C)c1"}, {"compound_id": 3249893, "pref_name": "7-HYDROXY-12-METHYLBENZ[A]ANTHRACENE", "inchikey": "DNSORFIUSTVMNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14O/c1-12-14-7-4-5-9-16(14)19(20)17-11-10-13-6-2-3-8-15(13)18(12)17/h2-11,20H,1H3", "smiles": "Cc1c2ccccc2c(c2ccc3ccccc3c12)O"}, {"compound_id": 3431312, "pref_name": "TOMATINE", "inchikey": "REJLGAUYTKNVJM-SGXCCWNXSA-N", "inchi": "InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1", "smiles": "C[C@H]1CC[C@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]7O"}, {"compound_id": 3443591, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(3-CHLOROPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "RXDZEVYIYOCYMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21ClN4O6S/c28-16-3-1-4-18(13-16)31-39(37,38)19-8-6-17(7-9-19)30-27(36)22-15-32(11-12-33)25-20-5-2-10-29-24(20)23(34)14-21(25)26(22)35/h1-10,13-15,31,33-34H,11-12H2,(H,30,36)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3cccc(Cl)c3)C(=O)c4cc(O)c5ncccc5c14"}, {"compound_id": 3217698, "pref_name": "2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE", "inchikey": "AFFPZJFLSDVZBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F3NO2S/c8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-4H,(H2,11,12,13)", "smiles": "NS(=O)(=O)c1ccccc1C(F)(F)F"}, {"compound_id": 3444964, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[3-[4-[N-(PYRIMIDINE-2-YL)AMINO]SULFONYL]PHENYLAMINO]PROPYLPIPERAZINE", "inchikey": "DWSXDZOAFHNRBY-GDLZYMKVSA-N", "inchi": "InChI=1S/C30H33ClN6O2S/c31-26-10-8-25(9-11-26)29(24-6-2-1-3-7-24)37-22-20-36(21-23-37)19-5-18-32-27-12-14-28(15-13-27)40(38,39)35-30-33-16-4-17-34-30/h1-4,6-17,29,32H,5,18-23H2,(H,33,34,35)/t29-/m1/s1", "smiles": "Clc1ccc(cc1)[C@H](N2CCN(CCCNc3ccc(cc3)S(=O)(=O)Nc4ncccn4)CC2)c5ccccc5"}, {"compound_id": 3258696, "pref_name": "3-(DIFLUOROMETHYL)PYRIDINE", "inchikey": "HKRKGTFBASUFRO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5F2N/c7-6(8)5-2-1-3-9-4-5/h1-4,6H", "smiles": "FC(F)C=1C=NC=CC1"}, {"compound_id": 3208435, "pref_name": "1,2,3-PROPANETRIOL, C5-9 CARBOXYLATES", "inchikey": "WGCRBZNYMUSMEV-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H16O4/c1-2-3-4-8(11)12-6-7(10)5-9/h7,9-10H,2-6H2,1H3/t7-/m0/s1", "smiles": "CCCCC(=O)OC[C@@H](O)CO"}, {"compound_id": 3432962, "pref_name": "N'-(4-HYDROXYBENZYLIDENE)-3,4-DIMETHOXYBENZOHYDRAZIDE ", "inchikey": "HPMDZXFWFSCFSH-LICLKQGHSA-N", "inchi": "InChI=1S/C16H16N2O4/c1-21-14-8-5-12(9-15(14)22-2)16(20)18-17-10-11-3-6-13(19)7-4-11/h3-10,19H,1-2H3,(H,18,20)/b17-10+", "smiles": "COc1ccc(cc1OC)C(=O)N\\N=C\\c2ccc(O)cc2"}, {"compound_id": 3459329, "pref_name": "N-METHYL-3-PHENYL-N-(2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-4-YL)ETHYL)PROPAN-1-AMINE TRIHYDROBROMIDE", "inchikey": "QCSODCMHQMYJAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34N4S.3BrH/c1-3-12-25-15-17-26(18-16-25)22-23-21(19-27-22)11-14-24(2)13-7-10-20-8-5-4-6-9-20;;;/h4-6,8-9,19H,3,7,10-18H2,1-2H3;3*1H", "smiles": "Br.Br.Br.CCCN1CCN(CC1)c2nc(CCN(C)CCCc3ccccc3)cs2"}, {"compound_id": 3440740, "pref_name": "4-CHLORO-BENZENESULFONIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "ZPEKUVPVLVJQLQ-CSKMKTBNSA-N", "inchi": "InChI=1S/C27H23ClO9S/c1-32-22-9-15(10-23(33-2)26(22)37-38(30,31)18-5-3-17(28)4-6-18)24-19-11-21-20(35-13-36-21)8-14(19)7-16-12-34-27(29)25(16)24/h3-6,8-11,16,24-25H,7,12-13H2,1-2H3/t16-,24+,25-/m0/s1", "smiles": "COc1cc(cc(OC)c1OS(=O)(=O)c2ccc(Cl)cc2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3432969, "pref_name": "MYXOPORIN A", "inchikey": "UQFNCSLGZUJVQP-JNZIYJEQSA-N", "inchi": "InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h8,11-14,16,25H,6-7,9-10H2,1-5H3,(H,24,28)/b13-8+,15-11+,17-12+/t16-/m1/s1", "smiles": "CCC\\C(=C\\C=C(/C)\\C(=O)C1=C(O)C=C(OC1=O)[C@H](C)CC\\C=C\\NC(=O)OC)\\C"}, {"compound_id": 3427485, "pref_name": "1-(4-CHLORO-BENZYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA ", "inchikey": "NOLQGTVTGRIETK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl3N3S/c17-11-6-4-10(5-7-11)9-21-16(23)22-15(20)8-12-13(18)2-1-3-14(12)19/h1-7H,8-9H2,(H3,20,21,22,23)", "smiles": "Clc1ccc(CNC(=S)NC(=N)Cc2c(Cl)cccc2Cl)cc1"}, {"compound_id": 3259201, "pref_name": "ISOOCTADECANOYL CHLORIDE", "inchikey": "LFDKQJVNMJFNGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35ClO/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)Cl"}, {"compound_id": 3434515, "pref_name": "(3S,3AS,6R,7S,9AS)-3-TERT-BUTOXY-1,1,7-TRIMETHYL-DECAHYDRO-3A,7-METHANO-CYCLOPENTACYCLOOCTEN-6-OL", "inchikey": "RISVNFXOLYBLBH-HZMZCJTDSA-N", "inchi": "InChI=1S/C19H34O2/c1-16(2,3)21-15-11-17(4,5)13-7-9-18(6)12-19(13,15)10-8-14(18)20/h13-15,20H,7-12H2,1-6H3/t13-,14+,15-,18-,19-/m0/s1", "smiles": "CC(C)(C)O[C@H]1CC(C)(C)[C@@H]2CC[C@@]3(C)C[C@]12CC[C@H]3O"}, {"compound_id": 3249776, "pref_name": "N-1-NAPHTHYLBENZAMIDE", "inchikey": "ALANUUFGKYEMNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO/c19-17(14-8-2-1-3-9-14)18-16-12-6-10-13-7-4-5-11-15(13)16/h1-12H,(H,18,19)", "smiles": "O=C(Nc1c2ccccc2ccc1)c1ccccc1"}, {"compound_id": 3450528, "pref_name": "8-CHLORO-4-(3-CHLORO-4-FLUOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "BOSAAJKDENTPLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2FNO/c15-11-3-1-2-9-10(11)7-19-18-14(9)8-4-5-13(17)12(16)6-8/h1-6H,7H2", "smiles": "Fc1ccc(cc1Cl)C2=NOCc3c(Cl)cccc23"}, {"compound_id": 3232109, "pref_name": ".BETA.-ALANINE, N-[5-(ACETYLAMINO)-2-METHOXYPHENYL]-, METHYL ESTER", "inchikey": "QYWBJEGBJDVLMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O4/c1-9(16)15-10-4-5-12(18-2)11(8-10)14-7-6-13(17)19-3/h4-5,8,14H,6-7H2,1-3H3,(H,15,16)", "smiles": "COC(=O)CCNc1cc(NC(=O)C)ccc1OC"}, {"compound_id": 3227556, "pref_name": "4-PHENYL-1-(P-TOLYLSULPHONYL)PIPERIDINE-4-CARBONITRILE", "inchikey": "RQTVIKMRXYJTDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O2S/c1-16-7-9-18(10-8-16)24(22,23)21-13-11-19(15-20,12-14-21)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C#N)c1ccccc1"}, {"compound_id": 3195670, "pref_name": "FORMOTEROL HEMIFUMARATE", "inchikey": "OBRNDARFFFHCGE-QDSVTUBZSA-N", "inchi": "InChI=1/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/s2", "smiles": "OC(=O)C=CC(O)=O.COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1.COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1"}, {"compound_id": 3446403, "pref_name": "ETHYL 2-(5-(4-CHLOROBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "ASCMGVNUSZSSJM-XFFZJAGNSA-N", "inchi": "InChI=1S/C14H12ClNO4S/c1-2-20-12(17)8-16-13(18)11(21-14(16)19)7-9-3-5-10(15)6-4-9/h3-7H,2,8H2,1H3/b11-7-", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C/c2ccc(Cl)cc2)\\C1=O"}, {"compound_id": 3223634, "pref_name": "N-HYDROXY MDA", "inchikey": "FNDCTJYFKOQGTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,7,11-12H,4,6H2,1H3", "smiles": "CC(CC1=CC2=C(C=C1)OCO2)NO"}, {"compound_id": 3241075, "pref_name": "(1S-(1ALPHA,2ALPHA,3BETA,5ALPHA))-2,6,6-TRIMETHYLBICYCLO(3.1.1)HEPTAN-3-OL", "inchikey": "REPVLJRCJUVQFA-XGEHTFHBSA-N", "inchi": "InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9+/m1/s1", "smiles": "CC1C2CC(CC1O)C2(C)C"}, {"compound_id": 3223062, "pref_name": "MEZACOPRIDE", "inchikey": "DYMNHNMNXIHEHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN3O2/c1-18-13-8-15(22-2)11(7-12(13)17)16(21)19-14-9-20-5-3-10(14)4-6-20/h7-8,10,14,18H,3-6,9H2,1-2H3,(H,19,21)", "smiles": "CNc1cc(OC)c(cc1Cl)C(=O)NC2CN3CCC2CC3"}, {"compound_id": 3233034, "pref_name": "1-PROPANAMINIUM, N-ETHYL-N,N-DIMETHYL-3-[(1-OXOISOOCTADECYL)AMINO]-, ETHYL SULFATE", "inchikey": "PDPQOUABMCNPBG-UHFFFAOYSA-O", "inchi": "InChI=1S/C25H52N2O.C2H6O4S/c1-6-27(4,5)23-19-22-26-25(28)21-18-16-14-12-10-8-7-9-11-13-15-17-20-24(2)3;1-2-6-7(3,4)5/h24H,6-23H2,1-5H3;2H2,1H3,(H,3,4,5)", "smiles": "CCO[S]([O-])(=O)=O.CC[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3453836, "pref_name": "N-(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YLCARBAMOYL)-3-((2-FLUOROETHOXY)METHYL)BENZO[B]THIOPHENE-2-SULFONAMIDE", "inchikey": "KVJJCBGPOWTYAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FN5O6S2/c1-27-16-20-14(21-17(22-16)28-2)19-15(24)23-31(25,26)13-11(9-29-8-7-18)10-5-3-4-6-12(10)30-13/h3-6H,7-9H2,1-2H3,(H2,19,20,21,22,23,24)", "smiles": "COc1nc(NC(=O)NS(=O)(=O)c2sc3ccccc3c2COCCF)nc(OC)n1"}, {"compound_id": 3205665, "pref_name": "5-METHYLHEPTAN-3-OL", "inchikey": "SECKOSOTZOBWEI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-4-7(3)6-8(9)5-2/h7-9H,4-6H2,1-3H3", "smiles": "OC(CC)CC(C)CC"}, {"compound_id": 3261419, "pref_name": "MALOTILATE", "inchikey": "YPIQVCUJEKAZCP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3", "smiles": "O=C(OC(C)C)C(C(=O)OC(C)C)=C1SC=CS1"}, {"compound_id": 3455165, "pref_name": "BUTYL-(6-PROPYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-AMINE", "inchikey": "NRGQEXSGBAJTCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22NO2PS/c1-3-5-9-15-18(19)16-11-13-10-12(6-4-2)7-8-14(13)17-18/h7-8,10H,3-6,9,11H2,1-2H3,(H,15,19)", "smiles": "CCCCNP1(=S)OCc2cc(CCC)ccc2O1"}, {"compound_id": 3219099, "pref_name": "9,9-BIS(4-BROMOPHENYL)FLUORENE", "inchikey": "VQTLUEKUYMRVDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16Br2/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-16H", "smiles": "BrC1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=C(Br)C=C1"}, {"compound_id": 3204043, "pref_name": "3-PIPERIDINO-4H-CHROMEN-4-ONE", "inchikey": "JKPBBAWTUKRUGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO2/c16-14-11-6-2-3-7-13(11)17-10-12(14)15-8-4-1-5-9-15/h2-3,6-7,10H,1,4-5,8-9H2", "smiles": "C1CCN(CC1)C2=COC3=CC=CC=C3C2=O"}, {"compound_id": 3458262, "pref_name": "2-(PIPERIDIN-1-YL)-4-PROPYL-5H-PYRIMIDO[4,5-B][1,4]BENZOTHIAZINE", "inchikey": "KOCBZFXZZPFZPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4S/c1-2-8-14-16-17(23-15-10-5-4-9-13(15)19-16)21-18(20-14)22-11-6-3-7-12-22/h4-5,9-10,19H,2-3,6-8,11-12H2,1H3", "smiles": "CCCc1nc(nc2Sc3ccccc3Nc12)N4CCCCC4"}, {"compound_id": 3233012, "pref_name": "FLUPOXAM", "inchikey": "AOQMRUTZEYVDIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30)", "smiles": "NC(=O)c1nc(-c2ccccc2)n(n1)-c1ccc(Cl)c(COCC(F)(F)C(F)(F)F)c1"}, {"compound_id": 3193038, "pref_name": "CIDOFOVIR", "inchikey": "VWFCHDSQECPREK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)", "smiles": "Nc1ccn(CC(CO)OCP(O)(O)=O)c(=O)n1"}, {"compound_id": 3231129, "pref_name": "1-(2-(1-CHLOROCYCLOPROPYL)-3-(2-CHLOROPHENYL)-2-HYDROXYPROPYL)-1HPYRAZOLE-5-SULFONIC ACID", "inchikey": "SFLXLSYGFMAAEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16Cl2N2O4S/c16-12-4-2-1-3-11(12)9-15(20,14(17)6-7-14)10-19-13(5-8-18-19)24(21,22)23/h1-5,8,20H,6-7,9-10H2,(H,21,22,23)", "smiles": "OC(Cn1nccc1S(=O)(=O)O)(Cc2ccccc2Cl)C3(Cl)CC3"}, {"compound_id": 3433540, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(E)-KETOXIME N-O-OCTYL ETHER", "inchikey": "YTWLKAPPNGELQH-FZNYFPLJSA-N", "inchi": "InChI=1S/C21H37NO/c1-6-7-8-9-10-11-17-23-22-19(3)14-15-20-18(2)13-12-16-21(20,4)5/h13-15,20H,6-12,16-17H2,1-5H3/b15-14+,22-19+", "smiles": "CCCCCCCCO\\N=C(/C)\\C=C\\C1C(=CCCC1(C)C)C"}, {"compound_id": 3242830, "pref_name": "C.I. DISPERSE YELLOW 3", "inchikey": "PXOZAFXVEWKXED-ISLYRVAYSA-N", "inchi": "InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,17H,1-2H3,(H,16,19)/b18-14+", "smiles": "CC(=O)Nc1ccc(N/N=C/2C=C(C)C=CC2=O)cc1"}, {"compound_id": 3210787, "pref_name": "C.I. ACID RED 1 PARENT (E 128)", "inchikey": "RSNSKUBBVCGSND-QZQOTICOSA-N", "inchi": "IInChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)/b21-20-", "smiles": "CC(=O)Nc1cc(cc2c1c(c(c(c2)S(=O)(=O)O)/N=N/c3ccccc3)O)S(=O)(=O)O"}, {"compound_id": 3194794, "pref_name": "3-PYRIDINECARBONITRILE, 5-[[2-CHLORO-4-(PHENYLAZO)PHENYL]AZO]-4-METHYL-2,6-BIS[[3-(2-PHENOXYETHOXY)PROPYL]AMINO]-", "inchikey": "SWIMBWSTYURRNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H43ClN8O4/c1-31-36(30-43)40(44-21-11-23-51-25-27-53-34-15-7-3-8-16-34)46-41(45-22-12-24-52-26-28-54-35-17-9-4-10-18-35)39(31)50-49-38-20-19-33(29-37(38)42)48-47-32-13-5-2-6-14-32/h2-10,13-20,29H,11-12,21-28H2,1H3,(H2,44,45,46)/b48-47+,50-49+", "smiles": "Cc1c(C#N)c(NCCCOCCOc2ccccc2)nc(NCCCOCCOc2ccccc2)c1N=Nc1ccc(cc1Cl)N=Nc1ccccc1"}, {"compound_id": 3197369, "pref_name": "1-[[(PYRIDIN-4-YL)AMINO][(1,2,2-TRIMETHYLPROPYL)AMINO]METHYLENE]UREA", "inchikey": "RREAIWVAEAJVOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N5O/c1-9(13(2,3)4)16-12(18-11(14)19)17-10-5-7-15-8-6-10/h5-9H,1-4H3,(H4,14,15,16,17,18,19)", "smiles": "CC(C(C)(C)C)N=C(N=c1cc[nH]cc1)NC(=N)O"}, {"compound_id": 3220371, "pref_name": "ISOOCTYL ACRYLATE", "inchikey": "DXPPIEDUBFUSEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-4-11(12)13-9-7-5-6-8-10(2)3/h4,10H,1,5-9H2,2-3H3", "smiles": "CC(C)CCCCCOC(=O)C=C"}, {"compound_id": 3225239, "pref_name": "HEXADECYL OCTADECYL (R-(R*,R*))-TARTRATE", "inchikey": "NYXFVOZKEYOALB-LQFQNGICSA-N", "inchi": "InChI=1S/C38H74O6/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-44-38(42)36(40)35(39)37(41)43-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3/t35-,36+/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)OCCCCCCCCCCCCCCCC"}, {"compound_id": 3427990, "pref_name": "ETHYL CINNAMATE", "inchikey": "KBEBGUQPQBELIU-CMDGGOBGSA-N", "inchi": "InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+", "smiles": "CCOC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3207001, "pref_name": "4,4'-DIFLUORO-2,2'-DINITROBIBENZYL", "inchikey": "NRDWMCMPPQKQMY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10F2N2O4/c15-11-5-3-9(13(7-11)17(19)20)1-2-10-4-6-12(16)8-14(10)18(21)22/h3-8H,1-2H2", "smiles": "O=[N+]([O-])C1=CC(F)=CC=C1CCC2=CC=C(F)C=C2[N+](=O)[O-]"}, {"compound_id": 3195060, "pref_name": "1H-PHENALENE-1,3(2H)-DIONE", "inchikey": "VTZCFZARCVFOBV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8O2/c14-11-7-12(15)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-6H,7H2", "smiles": "O=C1C=2C=CC=C3C=CC=C(C(=O)C1)C32"}, {"compound_id": 3247744, "pref_name": "PIDOBENZONE", "inchikey": "SDJPNDMWNUPUFI-VIFPVBQESA-N", "inchi": "InChI=1S/C11H11NO4/c13-7-1-3-8(4-2-7)16-11(15)9-5-6-10(14)12-9/h1-4,9,13H,5-6H2,(H,12,14)/t9-/m0/s1", "smiles": "Oc1ccc(OC(=O)[C@@H]2CCC(=O)N2)cc1"}, {"compound_id": 3235602, "pref_name": "ALLYLTHIOUREA", "inchikey": "HTKFORQRBXIQHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)", "smiles": "NC(=S)NCC=C"}, {"compound_id": 3446587, "pref_name": "3-CHLORO-N-(3,5-DICHLOROPHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "RLJPSCZYDQEXRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl3F3N2/c13-7-2-8(14)4-9(3-7)20-11-10(15)1-6(5-19-11)12(16,17)18/h1-5H,(H,19,20)", "smiles": "FC(F)(F)c1cnc(Nc2cc(Cl)cc(Cl)c2)c(Cl)c1"}, {"compound_id": 3452320, "pref_name": "2-(2-((3-HYDROXY-4-METHOXYBENZYLIDENE)HYDRAZONO)-3-PHENYL-2,3-DIHYDROTHIAZOL-4-YL)BENZENE-1,4-DIOL", "inchikey": "XKBDQHAWEUPRMI-NFRIGNNNSA-N", "inchi": "InChI=1S/C23H19N3O4S/c1-30-22-10-7-15(11-21(22)29)13-24-25-23-26(16-5-3-2-4-6-16)19(14-31-23)18-12-17(27)8-9-20(18)28/h2-14,27-29H,1H3/b24-13+,25-23-", "smiles": "COc1ccc(\\C=N\\N=C\\2/SC=C(N2c3ccccc3)c4cc(O)ccc4O)cc1O"}, {"compound_id": 3259997, "pref_name": "3-(2-ETHYLPHENYL)-2,2-DIMETHYLPROPANAL", "inchikey": "ITJHALDCYCTNNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-4-11-7-5-6-8-12(11)9-13(2,3)10-14/h5-8,10H,4,9H2,1-3H3", "smiles": "CCc1ccccc1CC(C)(C)C=O"}, {"compound_id": 3193555, "pref_name": "PREGNANE-11,20-DIONE, 3-HYDROXY-, (3.ALPHA.,5.BETA.)- (9CI)", "inchikey": "DUHUCHOQIDJXAT-CSXWOMMHSA-N", "inchi": "InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14-,15+,16-,17+,19-,20+,21-/m1/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C"}, {"compound_id": 3256919, "pref_name": "FLAVONE 2P-O-GLUCURONIDE", "inchikey": "FTGGCUZKPXEQLO-ZFORQUDYSA-N", "inchi": "InChI=1S/C21H18O9/c22-12-9-15(28-13-7-3-1-5-10(12)13)11-6-2-4-8-14(11)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1", "smiles": "c1ccc2c(c1)c(=O)cc(c1ccccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)o2"}, {"compound_id": 2126436, "pref_name": "DESOGESTREL", "inchikey": "RPLCPCMSCLEKRS-BPIQYHPVSA-N", "inchi": "InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC"}, {"compound_id": 3453518, "pref_name": "(Z)-METHYL 4-(3-(((2R,3R)-3-((2S,3S)-3-HYDROXYBUTAN-2-YL)OXIRAN-2-YL)METHYL)PHENYL)-3-METHYLBUT-2-ENOATE", "inchikey": "CSAWTXFZCCPLBA-AUTYQAJESA-N", "inchi": "InChI=1S/C19H26O4/c1-12(9-18(21)22-4)8-15-6-5-7-16(10-15)11-17-19(23-17)13(2)14(3)20/h5-7,9-10,13-14,17,19-20H,8,11H2,1-4H3/b12-9-/t13-,14-,17+,19+/m0/s1", "smiles": "COC(=O)\\C=C(\\C)/Cc1cccc(C[C@H]2O[C@@H]2[C@@H](C)[C@H](C)O)c1"}, {"compound_id": 3242175, "pref_name": "3-METHYLENENORBORNAN-2-ONE", "inchikey": "FNOOZJAPZFHNCW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O/c1-5-6-2-3-7(4-6)8(5)9/h6-7H,1-4H2", "smiles": "O=C1C(=C)C2CCC1C2"}, {"compound_id": 3254260, "pref_name": "SOLVENT BLUE 101", "inchikey": "MDHNYDFMILOOSE-UHFFFAOYNA-N", "inchi": "InChI=1S/C28H22N2O2/c1-17-9-3-7-13-21(17)29-23-15-16-24(30-22-14-8-4-10-18(22)2)26-25(23)27(31)19-11-5-6-12-20(19)28(26)32/h3-16,29-30H,1-2H3", "smiles": "Cc1ccccc1Nc1ccc(Nc2ccccc2C)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3223615, "pref_name": "ETHYL PENTACOSANOATE", "inchikey": "HZLJOMXKSSFKNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H54O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-4-2/h3-26H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC"}, {"compound_id": 3202837, "pref_name": "ETHANONE, 1-(3,4-DIMETHYLPHENYL)-", "inchikey": "IQZLUWLMQNGTIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3", "smiles": "C1=C(C=CC(=C1OC)OC)C(C)=O"}, {"compound_id": 3201536, "pref_name": "2-DODECYL PALMITATE", "inchikey": "WTACYDSQHWXANE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-27(28(29)30)25-23-21-19-17-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H,29,30)", "smiles": "CCCCCCCCCCCCCCC(CCCCCCCCCCCC)C([O-])=O"}, {"compound_id": 3447754, "pref_name": "N-(4-BENZOPHENONE)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "SUMMIBQQYYTMID-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO3S/c22-16-10-11-17(18(23)12-16)20(25)21-15-8-6-14(7-9-15)19(24)13-4-2-1-3-5-13/h1-12,22-23H,(H,21,25)", "smiles": "Oc1ccc(C(=S)Nc2ccc(cc2)C(=O)c3ccccc3)c(O)c1"}, {"compound_id": 3217060, "pref_name": "5-ETHYL-1-PHENYLBARBITURIC ACID", "inchikey": "IEZTZCXBBTUQMD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12N2O3/c1-2-9-10(15)13-12(17)14(11(9)16)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,13,15,17)", "smiles": "O=C1NC(=O)C(C(=O)N1C=2C=CC=CC2)CC"}, {"compound_id": 3430023, "pref_name": "1-(5-CHLORO-PYRIDIN-2-YL)-3-[2-(2-FLUORO-3,6-DIMETHOXY-PHENYL)-ETHYL]-THIOUREA ", "inchikey": "ALLWDYBEXBKRLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClFN3O2S/c1-22-12-4-5-13(23-2)15(18)11(12)7-8-19-16(24)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,24)", "smiles": "COc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F"}, {"compound_id": 3261340, "pref_name": "DISODIUM 3-[[2,4-BIS(2-METHYLPHENOXY)PHENYL]AZO]-4-HYDROXY-5-[[(P-TOLYL)SULPHONYL]AMINO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "PDIPEOFKXSOHMI-UHFFFAOYSA-L", "inchi": "InChI=1/C37H31N3O11S3.2Na/c1-22-12-15-27(16-13-22)52(42,43)40-30-21-28(53(44,45)46)18-25-19-34(54(47,48)49)36(37(41)35(25)30)39-38-29-17-14-26(50-31-10-6-4-8-23(31)2)20-33(29)51-32-11-7-5-9-24(32)3;;/h4-21,40-41H,1-3H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Nc6cc(cc5cc(c(N=Nc3ccc(cc3Oc2ccccc2C)Oc4ccccc4C)c(O)c56)S([O-])(=O)=O)S([O-])(=O)=O"}, {"compound_id": 3453679, "pref_name": "(E)-(2-(((1-(4-CHLOROPHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)(1-METHYL-1H-IMIDAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "IWWCOUWMMJNVFP-ORWFRUIYSA-N", "inchi": "InChI=1S/C21H20ClN5O/c1-15(16-8-10-18(22)11-9-16)25-24-14-17-6-4-5-7-19(17)20(26-28-3)21-23-12-13-27(21)2/h4-14H,1-3H3/b24-14+,25-15-,26-20+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\N=C(\\C)/c2ccc(Cl)cc2)\\c3nccn3C"}, {"compound_id": 3231139, "pref_name": "TRIMETHYLOLPROPANE TRIACRYLATE", "inchikey": "DAKWPKUUDNSNPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3", "smiles": "CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3438229, "pref_name": "3,4-DIPHENYL-1,6-DI(THIOPHEN-2-YL)HEXA-1,5-DIENE-3,4-DIOL", "inchikey": "RPWVWGCJXUWGEA-YTEMWHBBSA-N", "inchi": "InChI=1S/C26H22O2S2/c27-25(21-9-3-1-4-10-21,17-15-23-13-7-19-29-23)26(28,22-11-5-2-6-12-22)18-16-24-14-8-20-30-24/h1-20,27-28H/b17-15+,18-16+", "smiles": "OC(\\C=C\\c1cccs1)(c2ccccc2)C(O)(\\C=C\\c3cccs3)c4ccccc4"}, {"compound_id": 3228552, "pref_name": "4-[[5-(AMINOCARBONYL)-2-METHOXYPHENYL]AZO]-N-(5-CHLORO-2-METHYLPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "WIJSSSVUDKBGNP-UHFFFAOYSA-N", "inchi": "InChI=1/C26H21ClN4O4/c1-14-7-9-17(27)13-20(14)29-26(34)19-11-15-5-3-4-6-18(15)23(24(19)32)31-30-21-12-16(25(28)33)8-10-22(21)35-2/h3-13,32H,1-2H3,(H2,28,33)(H,29,34)", "smiles": "O=C(N)C1=CC=C(OC)C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC(Cl)=CC=C4C)=C1"}, {"compound_id": 3229072, "pref_name": "4,6-DICHLORO-1-NITROANTHRAQUINONE", "inchikey": "UFYUVEYNCNGOHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H5Cl2NO4/c15-6-1-2-7-8(5-6)14(19)11-9(16)3-4-10(17(20)21)12(11)13(7)18/h1-5H", "smiles": "[O-][N+](=O)c1c2C(=O)c3c(cc(Cl)cc3)C(=O)c2c(Cl)cc1"}, {"compound_id": 3451070, "pref_name": "N-BENZYLDODECANAMIDE", "inchikey": "AAJQYMJRUXQQCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-13-16-19(21)20-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3,(H,20,21)", "smiles": "CCCCCCCCCCCC(=O)NCc1ccccc1"}, {"compound_id": 3432211, "pref_name": "NITRAPYRIN", "inchikey": "DCUJJWWUNKIJPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H", "smiles": "Clc1cccc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3441280, "pref_name": "ETHYL 2-(2-CHLORO-4-FLUORO-5-(1-HYDROXY-3-OXO-1H-ISOINDOL-2(3H,3AH,4H,5H,6H,7H,7AH)-YL)PHENOXY)PROPANOATE", "inchikey": "UXOCOOGEWMHURA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClFNO5/c1-3-26-19(25)10(2)27-16-9-15(14(21)8-13(16)20)22-17(23)11-6-4-5-7-12(11)18(22)24/h8-12,17,23H,3-7H2,1-2H3", "smiles": "CCOC(=O)C(C)Oc1cc(N2C(O)C3CCCCC3C2=O)c(F)cc1Cl"}, {"compound_id": 3207969, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-4-[4-[(1-OXOPROPYL)AMINO]ANILINO]ANTHRACENE-2-SULPHONATE", "inchikey": "SJHDCKHEJHVACV-UHFFFAOYSA-M", "inchi": "InChI=1/C23H19N3O6S.Na/c1-2-18(27)26-13-9-7-12(8-10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-5-3-4-6-15(14)23(20)29;/h3-11,25H,2,24H2,1H3,(H,26,27)(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(C=C4)NC(=O)CC"}, {"compound_id": 3256390, "pref_name": "21-HYDROXYPREGN-4-ENE-3,11,20-TRIONE", "inchikey": "FUFLCEKSBBHCMO-KJQYFISQSA-N", "inchi": "InChI=1/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3", "smiles": "O=C1C=C2CCC3C(C(=O)CC4(C)C(C(=O)CO)CCC34)C2(C)CC1"}, {"compound_id": 3252663, "pref_name": "BENZOYL DISULFIDE", "inchikey": "YYWLHHUMIIIZDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2S2/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H", "smiles": "O=C(SSC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3431843, "pref_name": "2-HYDRAZINO-6-METHOXY-1,3-BENZOTHIAZOLE ", "inchikey": "QAMZBKMFWQSHDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3OS/c1-12-5-2-3-6-7(4-5)13-8(10-6)11-9/h2-4H,9H2,1H3,(H,10,11)", "smiles": "COc1ccc2nc(NN)sc2c1"}, {"compound_id": 3427877, "pref_name": "5-(2-CHLORO-4-FLUOROPHENYL)-1-(2,6-DICHLOROPHENYL)-7-(PIPERAZINE-1-CARBONYL)-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE ", "inchikey": "YUFBQMLHYDMCTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl3FN4O2/c26-19-2-1-3-20(27)23(19)33-22-11-14(24(34)32-8-6-30-7-9-32)10-17(18(22)13-31-25(33)35)16-5-4-15(29)12-21(16)28/h1-5,10-12,30H,6-9,13H2,(H,31,35)", "smiles": "Fc1ccc(c(Cl)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)C(=O)N5CCNCC5"}, {"compound_id": 3443281, "pref_name": "N'-(2-CHLOROBENZYLIDENE)-1-CYCLOPROPYL-6-FLUORO-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "AAWCKNPEBAQLKD-HQDYHJHZSA-N", "inchi": "InChI=1S/C31H29ClFN5O3/c1-41-23-10-8-21(9-11-23)36-12-14-37(15-13-36)29-17-28-24(16-27(29)33)30(39)25(19-38(28)22-6-7-22)31(40)35-34-18-20-4-2-3-5-26(20)32/h2-5,8-11,16-19,22H,6-7,12-15H2,1H3,(H,35,40)/b34-18-", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)N\\N=C/c5ccccc5Cl)C(=O)c4cc3F)C6CC6"}, {"compound_id": 3241102, "pref_name": "BICYCLO[3.2.1]OCTAN-2-ONE", "inchikey": "SXFPXZSENHPCSH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O/c9-8-4-2-6-1-3-7(8)5-6/h6-7H,1-5H2", "smiles": "O=C1CCC2CCC1C2"}, {"compound_id": 3238046, "pref_name": "DISTEARYL LAUROYL GLUTAMATE", "inchikey": "ATCSZWDSMPHYLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H103NO5/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-37-40-43-48-58-52(56)47-46-50(54-51(55)45-42-39-36-33-18-15-12-9-6-3)53(57)59-49-44-41-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3,(H,54,55)", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)CCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3443769, "pref_name": "2-(3-NITROBENZYLIDENE)-N-(2-PHENOXYPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "AYKUWDCTCFGGGV-KGENOOAVSA-N", "inchi": "InChI=1S/C20H16N4O4/c25-20(23-21-14-15-7-6-8-16(13-15)24(26)27)22-18-11-4-5-12-19(18)28-17-9-2-1-3-10-17/h1-14H,(H2,22,23,25)/b21-14+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\NC(=O)Nc2ccccc2Oc3ccccc3)c1"}, {"compound_id": 3255714, "pref_name": "PROPANENITRILE, 3-MERCAPTO-", "inchikey": "FCTXEFOUDMXDPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NS/c4-2-1-3-5/h5H,1,3H2", "smiles": "SCCC#N"}, {"compound_id": 3445083, "pref_name": "CYCLOHEXYL ETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "GWKPERXLJDEEOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29ClN2O4S/c1-4-32-25(30)21-15(2)28-16(3)22(26(31)33-19-8-6-5-7-9-19)23(21)20-14-34-24(29-20)17-10-12-18(27)13-11-17/h10-14,19,23,28H,4-9H2,1-3H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC4CCCCC4)C"}, {"compound_id": 3439674, "pref_name": "(Z)-5-((3-(4-FLUOROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "JTRQGOJQBJHGRJ-YBEGLDIGSA-N", "inchi": "InChI=1S/C19H12FN3O2S/c20-14-8-6-12(7-9-14)17-13(10-16-18(24)21-19(25)26-16)11-23(22-17)15-4-2-1-3-5-15/h1-11H,(H,21,24,25)/b16-10-", "smiles": "Fc1ccc(cc1)c2nn(cc2\\C=C\\3/SC(=O)NC3=O)c4ccccc4"}, {"compound_id": 3260635, "pref_name": "9,10-ANTHRACENEDIOL, 6-ETHYL-1,2,3,4-TETRAHYDRO-", "inchikey": "CCJCCAFGRJMKIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h7-9,17-18H,2-6H2,1H3", "smiles": "CCc1ccc2c(O)c3CCCCc3c(O)c2c1"}, {"compound_id": 3440280, "pref_name": "3-METHOXY-2-[2-(4-OXO-4H-THIOCHROMEN-2-YLSULFANYLMETHYL)PHENYL]ACRYLIC ACID METHYL ESTER", "inchikey": "LHLKKOLQPSLRPB-SFQUDFHCSA-N", "inchi": "InChI=1S/C21H18O4S2/c1-24-12-17(21(23)25-2)15-8-4-3-7-14(15)13-26-20-11-18(22)16-9-5-6-10-19(16)27-20/h3-12H,13H2,1-2H3/b17-12+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CSC2=CC(=O)c3ccccc3S2"}, {"compound_id": 3238099, "pref_name": "CHLORO-M-TOLYLMERCURY", "inchikey": "JYXGTTLIHJHMIQ-UHFFFAOYSA-M", "inchi": "InChI=1/C7H7.ClH.Hg/c1-7-5-3-2-4-6-7;;/h2-3,5-6H,1H3;1H;/q;;+1/p-1/rC7H7ClHg/c1-6-3-2-4-7(5-6)9-8/h2-5H,1H3", "smiles": "Cc1cccc([Hg]Cl)c1"}, {"compound_id": 3230807, "pref_name": "1,4,5-OXADIAZEPANE", "inchikey": "YNHNXXYVCYCNJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O/c1-3-7-4-2-6-5-1/h5-6H,1-4H2", "smiles": "C1COCCNN1"}, {"compound_id": 3452760, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-BENZAMIDOPROPANETHIOATE", "inchikey": "DELXEIDVTIWZPJ-RBUKOAKNSA-N", "inchi": "InChI=1S/C25H25NO2S/c1-18(17-20-13-15-22(16-14-20)21-9-5-3-6-10-21)29-25(28)19(2)26-24(27)23-11-7-4-8-12-23/h3-16,18-19H,17H2,1-2H3,(H,26,27)/t18-,19+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)c3ccccc3"}, {"compound_id": 3200657, "pref_name": "1H-INDOLE, 1-ETHYL-2-METHYL-", "inchikey": "XMOWAIVXKJWQBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N/c1-3-12-9(2)8-10-6-4-5-7-11(10)12/h4-8H,3H2,1-2H3", "smiles": "CCn1c(C)cc2ccccc12"}, {"compound_id": 3455083, "pref_name": "1-(2-((1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)PHENYL)ETHANONE", "inchikey": "WLXCDFCGLOSESQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O2/c1-12(20)13-7-3-6-10-16(13)21-11-17-18-14-8-4-5-9-15(14)19(17)2/h3-10H,11H2,1-2H3", "smiles": "CC(=O)c1ccccc1OCc2nc3ccccc3n2C"}, {"compound_id": 3233333, "pref_name": "TRUXICURIUM IODIDE", "inchikey": "AXCRPLDEOCHBJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H52N2O4/c1-7-35(5,8-2)23-17-25-39-33(37)31-29(27-19-13-11-14-20-27)32(30(31)28-21-15-12-16-22-28)34(38)40-26-18-24-36(6,9-3)10-4/h11-16,19-22,29-32H,7-10,17-18,23-26H2,1-6H3/q+2", "smiles": "[I-].[I-].CC[N+](C)(CC)CCCOC(=O)C1C(C(C1c2ccccc2)C(=O)OCCC[N+](C)(CC)CC)c3ccccc3"}, {"compound_id": 2320128, "pref_name": "(+)-SECOISOLARICIRESINOL", "inchikey": "PUETUDUXMCLALY-HOTGVXAUSA-N", "inchi": "InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1", "smiles": "COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O"}, {"compound_id": 3234243, "pref_name": "5,6,7,8-TETRAHYDRO-2,4-BIS(1-METHYLETHYL)NAPHTHOL", "inchikey": "AAIHQDJOYDBMLC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O/c1-10(2)14-9-15(11(3)4)16(17)13-8-6-5-7-12(13)14/h9-11,17H,5-8H2,1-4H3", "smiles": "OC=1C2=C(C(=CC1C(C)C)C(C)C)CCCC2"}, {"compound_id": 3444485, "pref_name": "4-(3-OXO-3-(1,1,1-TRIFLUORO-N-(5-(N-(4-(TRIFLUOROMETHYLTHIO)PHENYL)SULFAMOYL)NAPHTHALEN-1-YL)METHYLSULFONAMIDO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "SGJFCFPYXQCRBW-MHWRWJLKSA-N", "inchi": "InChI=1S/C31H22F6N2O9S3/c1-18(40)47-26-15-9-20(17-27(26)48-19(2)41)10-16-29(42)39(51(45,46)31(35,36)37)25-7-3-6-24-23(25)5-4-8-28(24)50(43,44)38-21-11-13-22(14-12-21)49-30(32,33)34/h3-17,38H,1-2H3/b16-10+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)N(c2cccc3c(cccc23)S(=O)(=O)Nc4ccc(SC(F)(F)F)cc4)S(=O)(=O)C(F)(F)F)cc1OC(=O)C"}, {"compound_id": 3251526, "pref_name": "PHLORIZIN", "inchikey": "IOUVKUPGCMBWBT-QNDFHXLGSA-N", "inchi": "InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3250313, "pref_name": "MANGANESE NEODECANOATE", "inchikey": "RCRGINDDSWHQBP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2.Mn/c1-9(2,3)7-10(4,5)6-8(11)12;/h6-7H2,1-5H3,(H,11,12);/q;+2", "smiles": "[Mn].CC(C)(CC(C)(C)C)CC(O)=O"}, {"compound_id": 3440533, "pref_name": "2-AMINOACETOPHENONE", "inchikey": "GTDQGKWDWVUKTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3", "smiles": "CC(=O)c1ccccc1N"}, {"compound_id": 3434979, "pref_name": "2-[(2,4-DICHLOROPHENOXY)ACETOXY](4-CHLOROPHENYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "ZCONXHYUEZOEHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl3O6P/c1-20(2)11-27-30(25,28-12-20)19(13-3-5-14(21)6-4-13)29-18(24)10-26-17-8-7-15(22)9-16(17)23/h3-9,19H,10-12H2,1-2H3", "smiles": "CC1(C)COP(=O)(OC1)C(OC(=O)COc2ccc(Cl)cc2Cl)c3ccc(Cl)cc3"}, {"compound_id": 3246414, "pref_name": "1-(2-FURYL)PROPAN-1-ONE", "inchikey": "HCPORNAVHSWTOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3", "smiles": "CCC(=O)c1ccco1"}, {"compound_id": 3244892, "pref_name": 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"InChI=1S/C16H29NO4/c1-4-15(18)20-13-9-7-8-10-14-21-16(19)11-12-17(5-2)6-3/h4H,1,5-14H2,2-3H3", "smiles": "CCN(CC)CCC(=O)OCCCCCCOC(=O)C=C"}, {"compound_id": 3238699, "pref_name": "2-[[(4-METHOXYPHENYL)METHYLHYDRAZONO]METHYL]-1,3,3-TRIMETHYL-3H-INDOLIUM CHLORIDE", "inchikey": "AFIRWNNNZPZHLP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23N3O.ClH/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15;/h5-12,14H,13H2,1-4H3;1H", "smiles": "[Cl-].COc1ccc(cc1)CNN=CC3=[N+](/C)c2ccccc2C3(C)C"}, {"compound_id": 3206398, "pref_name": "3-(O-ISOCYANATOBENZYL)-P-TOLYL ISOCYANATE", "inchikey": "UAWLZSHOYIKAEE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12N2O2/c1-12-6-7-15(17-10-19)9-14(12)8-13-4-2-3-5-16(13)18-11-20/h2-7,9H,8H2,1H3", "smiles": "O=C=NC1=CC=C(C(=C1)CC=2C=CC=CC2N=C=O)C"}, {"compound_id": 3438015, "pref_name": "4-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXYBENZYLTHIO)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "BBGWUECHEXZJNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl2N3O3S/c1-27-13-5-11(6-14(8-13)28-2)10-29-20-24-18(16(9-23)19(26)25-20)15-4-3-12(21)7-17(15)22/h3-8H,10H2,1-2H3,(H,24,25,26)", "smiles": "COc1cc(CSC2=NC(=C(C#N)C(=O)N2)c3ccc(Cl)cc3Cl)cc(OC)c1"}, {"compound_id": 3217527, "pref_name": "N,N'-BIS({3,5-BIS[1-(CARBAMIMIDAMIDOIMINO)ETHYL]PHENYL})DECANEDIAMIDE", "inchikey": "PWDYHMBTPGXCSN-VCBMUGGBSA-N", "inchi": "InChI=1S/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)/b45-19+,46-20+,47-21+,48-22+", "smiles": "C/C(=NNC(=N)N)c1cc(NC(=O)CCCCCCCCC(=O)Nc2cc(/C(C)=N/NC(=N)N)cc(/C(C)=N/NC(=N)N)c2)cc(/C(C)=N/NC(=N)N)c1"}, {"compound_id": 2127573, "pref_name": "NSI-189", "inchikey": "DYTOQURYRYYNOR-UHFFFAOYSA-N", "inchi": 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{"compound_id": 3245231, "pref_name": "DODECYL(SULFOPHENOXY)BENZENESULFONIC ACID", "inchikey": "YRGITHMOPRWANQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-14-19-23(33(28,29)30)24(20)31-21-17-12-13-18-22(21)32(25,26)27/h12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30)", "smiles": "CCCCCCCCCCCCc1cccc(c1Oc1ccccc1S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3198234, "pref_name": "ETHIDIMURON", "inchikey": "KCOCSOWTADCKOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)", "smiles": "CCS(=O)(=O)c1nnc(s1)N(C)C(=O)NC"}, {"compound_id": 3245897, "pref_name": "3-HYDROXY-MAPROTILINE", "inchikey": "XEIQDMGVTYYHBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO/c1-21-12-4-10-20-11-9-15(16-5-2-3-6-18(16)20)17-8-7-14(22)13-19(17)20/h2-3,5-8,13,15,21-22H,4,9-12H2,1H3", "smiles": "CNCCCC12CCC(c3ccccc13)c1ccc(cc21)O"}, {"compound_id": 3227280, "pref_name": "4,4'-METHYLENEBIS[N-(2,3-EPOXYPROPYL)-N-METHYLANILINE]", 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"PPCGSVWOZKNPCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)", "smiles": "COc1ccc2c(c1)nc([S+]([O-])Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1"}, {"compound_id": 3196213, "pref_name": "(R)-1-[[[(2-AMINOETHOXY)HYDROXYPHOSPHINYL]OXY]METHYL]ETHANE-1,2-DIYL DISTEARATE", "inchikey": "LVNGJLRDBYCPGB-LDLOPFEMSA-N", "inchi": "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)", "smiles": "O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3436474, "pref_name": "2-(METHYL)-3-[4-(4-OXO-2-PHENYLQUINAZOLIN-3(4H)-YL)BENZOYL]-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "BKVUHFSUDJBUPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N4O2S2/c1-15-28(26-24(31)32-15)22(29)17-11-13-18(14-12-17)27-21(16-7-3-2-4-8-16)25-20-10-6-5-9-19(20)23(27)30/h2-14H,1H3", "smiles": "Cc1sc([S-])n[n+]1C(=O)c2ccc(cc2)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3220854, "pref_name": "N-(1-METHYL-2-PIPERIDINOETHYL)-N-(2-PYRIDYL)PROPIONAMIDE FUMARATE", "inchikey": "WQTLOZFMTGYQDX-WLHGVMLRSA-N", "inchi": "InChI=1/C16H25N3O.C4H4O4/c1-3-16(20)19(15-9-5-6-10-17-15)14(2)13-18-11-7-4-8-12-18;5-3(6)1-2-4(7)8/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)", "smiles": "CCC(=O)N(C(C)CN1CCCCC1)c2ccccn2.OC(=O)C=CC(=O)O"}, {"compound_id": 3233496, "pref_name": "TP_9599", "inchikey": "QKHJWZGRUIUQII-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O3/c1-14-11-20(2,3)13-21(12-14,15-4-7-17(22)8-5-15)16-6-9-18(23)19(24)10-16/h4-10,14,22-24H,11-13H2,1-3H3", "smiles": "CC1CC(C)(C)CC(C1)(c1ccc(O)cc1)c1ccc(O)c(O)c1"}, {"compound_id": 3217494, "pref_name": "DIMENOXADOL", "inchikey": "RHUWRJWFHUKVED-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3", "smiles": "CCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3437522, "pref_name": "5-CHLORO-3-[3-(4-BENZYLPIPERAZIN-1-YL)PROPYL]-1,3-BENZOXAZOL-2(3H)-ONE", "inchikey": "SWEYYDIJTQWAJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24ClN3O2/c22-18-7-8-20-19(15-18)25(21(26)27-20)10-4-9-23-11-13-24(14-12-23)16-17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14,16H2", "smiles": "Clc1ccc2OC(=O)N(CCCN3CCN(Cc4ccccc4)CC3)c2c1"}, {"compound_id": 2322199, "pref_name": "SU-014813", "inchikey": "CTNPALGJUAXMMC-PMFHANACSA-N", "inchi": "InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1", "smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1"}, {"compound_id": 3202747, "pref_name": "D-GLYCERO-L-MANNO-HEPTONO-?-LACTONE", "inchikey": "VIVCRCODGMFTFY-PHYPRBDBSA-N", "inchi": "InChI=1S/C7H12O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-6,8-12H,1H2/t2-,3+,4+,5-,6+/m1/s1", "smiles": "OC[C@@H](O)[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O"}, {"compound_id": 3254925, "pref_name": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-HENICOSAFLUOROUNDECYL METHACRYLATE", "inchikey": "QDIWIWGKFGVURE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7F21O2/c1-4(2)5(37)38-3-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h1,3H2,2H3", "smiles": "CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3460747, "pref_name": "N-[3-CHLORO-2-(INDOL-3-YL)-4-OXOAZETIDIN-1-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "FADFPSAYYUNGHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4O4S2/c1-32(29,30)25-20-16(12-7-3-5-9-15(12)31-20)19(27)24-26-18(17(22)21(26)28)13-10-23-14-8-4-2-6-11(13)14/h2,4,6,8,10,17-18,23,25H,3,5,7,9H2,1H3,(H,24,27)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4c[nH]c5ccccc45"}, {"compound_id": 3216154, "pref_name": "1,3-BENZODIOXOLE, 5-METHYL-", "inchikey": "GHPODDMCSOYWNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4H,5H2,1H3", "smiles": "Cc1cc2c(OCO2)cc1"}, {"compound_id": 3248746, "pref_name": "M-NITROPHENYL PHENYL ETHER", "inchikey": "MEYCCIQOLYYNLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H", "smiles": "[O-][N+](=O)c1cc(Oc2ccccc2)ccc1"}, {"compound_id": 3257491, "pref_name": "3-(2-THENOYL)PROPIONIC ACID", "inchikey": "ULJMYWHLMLRYSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)", "smiles": "C1=CSC(=C1)C(=O)CCC(=O)O"}, {"compound_id": 3243590, "pref_name": "DISODIUM 2,2'-(1-TRIAZENE-1,3-DIYLDI-P-PHENYLENE)BIS[6-METHYLBENZOTHIAZOLE-7-SULPHONATE]", "inchikey": "XXSINEKLUIUVAG-UHFFFAOYSA-L", "inchi": "InChI=1/C27H19N5O6S4.2Na/c1-15-5-14-21-24(25(15)42(36,37)38)40-27(29-21)17-8-12-19(13-9-17)31-32-30-18-10-6-16(7-11-18)26-28-20-3-2-4-22(23(20)39-26)41(33,34)35;;/h2-14H,1H3,(H,30,31)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/rC27H17N5Na2O6S4/c1-15-5-14-21-24(25(15)44(37,38)40-34)42-27(29-21)17-8-12-19(13-9-17)31-32-30-18-10-6-16(7-11-18)26-28-20-3-2-4-22(23(20)41-26)43(35,36)39-33/h2-14H,1H3,(H,30,31)", "smiles": "Cc1ccc2nc(sc2c1S(=O)(=O)O[Na])c3ccc(cc3)N=NNc4ccc(cc4)c5nc6cccc(c6s5)S(=O)(=O)O[Na]"}, {"compound_id": 3229234, "pref_name": "TRIANGULARINE", "inchikey": "GOENJWUGVSLZDQ-NCLHDQKXSA-N", "inchi": "InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5-/t15-,16-/m1/s1", "smiles": "C/C=C(/C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=CC)/CO"}, {"compound_id": 3259790, "pref_name": "(Z)-11-TETRADECENYL ACETATE", "inchikey": "YJINQJFQLQIYHX-PLNGDYQASA-N", "inchi": "InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5H,3,6-15H2,1-2H3/b5-4-", "smiles": "CC/C=CCCCCCCCCCCOC(=O)C"}, {"compound_id": 3245328, "pref_name": "4-[(4-CHLOROPYRIMIDIN-2-YL)AMINO]BENZONITRILE", "inchikey": "QXCHAADSAYQDHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClN4/c12-10-5-6-14-11(16-10)15-9-3-1-8(7-13)2-4-9/h1-6H,(H,14,15,16)", "smiles": "Clc1ccnc(Nc2ccc(cc2)C#N)n1"}, {"compound_id": 3193537, "pref_name": "1,1,1-TRIMETHYLOLPROPANE TRIHEPTANOATE", "inchikey": "UQJDVLPHTXQTRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H50O6/c1-5-9-12-15-18-24(28)31-21-27(8-4,22-32-25(29)19-16-13-10-6-2)23-33-26(30)20-17-14-11-7-3/h5-23H2,1-4H3", "smiles": "CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC"}, {"compound_id": 3437285, "pref_name": "5-CHLORO-3-[3-CHLORO-2-(3-METHOXYPHENYL)-4-OXOAZETIDIN-1-YLIMINO]INDOLIN-2-ONE", "inchikey": "LRZLCCSZASARJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl2N3O3/c1-26-11-4-2-3-9(7-11)16-14(20)18(25)23(16)22-15-12-8-10(19)5-6-13(12)21-17(15)24/h2-8,14,16H,1H3,(H,21,22,24)", "smiles": "COc1cccc(c1)C2C(Cl)C(=O)N2\\N=C\\3/C(=O)Nc4ccc(Cl)cc34"}, {"compound_id": 3426685, "pref_name": "VANILLIN", "inchikey": "MWOOGOJBHIARFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3", "smiles": "COc1cc(C=O)ccc1O"}, {"compound_id": 3235416, "pref_name": "P-CHLOROPHENOXYACETYL CHLORIDE", "inchikey": "VRBVHQUSAOKVDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O2/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2", "smiles": "ClC(=O)COc1ccc(Cl)cc1"}, {"compound_id": 3226341, "pref_name": "4-AMINO-1,4,5,6-TETRAHYDRO-2,4-DIMETHYL-6-OXONICOTINAMIDE", "inchikey": "LHDXJPNRNDAPTK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13N3O2/c1-4-6(7(9)13)8(2,10)3-5(12)11-4/h3,10H2,1-2H3,(H2,9,13)(H,11,12)", "smiles": "O=C(N)C1=C(NC(=O)CC1(N)C)C"}, {"compound_id": 3456076, "pref_name": "(E)-2-(2-(4-TERT-BUTYLPHENOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "NYQBZEPOIKRFNF-RELWKKBWSA-N", "inchi": "InChI=1S/C20H24N2O3/c1-20(2,3)14-10-12-15(13-11-14)25-17-9-7-6-8-16(17)18(22-24-5)19(23)21-4/h6-13H,1-5H3,(H,21,23)/b22-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3433642, "pref_name": "METHYL(E,E)-ALPHA-(METHOXYIMINO)-2-[(((1-(5-FLUORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL]BENZENEACETATE", "inchikey": "SZZVQHLOBQEQKC-ASFQDVQESA-N", "inchi": "InChI=1S/C22H21FN2O4/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)24-29-13-16-6-4-5-7-20(16)21(25-28-3)22(26)27-2/h4-9,11-12H,10,13H2,1-3H3/b24-14+,25-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/C)\\C2=Cc3cc(F)ccc3C2"}, {"compound_id": 2126389, "pref_name": "DANTROLENE", "inchikey": "OZOMQRBLCMDCEG-VIZOYTHASA-N", "inchi": "InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+", "smiles": "O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1"}, {"compound_id": 3451179, "pref_name": "1-(3-[3-{4-(2-CHLOROBENZYL)PIPERAZIN-1-YL}PROPOXY]PHENYL)ETHANONE", "inchikey": "AOOAAZFXCJGFDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27ClN2O2/c1-18(26)19-7-4-8-21(16-19)27-15-5-10-24-11-13-25(14-12-24)17-20-6-2-3-9-22(20)23/h2-4,6-9,16H,5,10-15,17H2,1H3", "smiles": "CC(=O)c1cccc(OCCCN2CCN(Cc3ccccc3Cl)CC2)c1"}, {"compound_id": 3261304, "pref_name": "ETHYL 3-THENOATE", "inchikey": "OYSLMAQEMAJMCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2S/c1-2-9-7(8)6-3-4-10-5-6/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1cscc1"}, {"compound_id": 3248596, "pref_name": "7-CHLORO-1,3-DIHYDRO-1-METHYL-5-PHENYL-2-OXO-2H-1,4-BENZODIAZEPIN-3-YL ACETATE", "inchikey": "PTWWAHZQIATUFG-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15ClN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3", "smiles": "O=C(OC1N=C(C=2C=CC=CC2)C=3C=C(Cl)C=CC3N(C1=O)C)C"}, {"compound_id": 3223185, "pref_name": "TRISODIUM 7-[[2-(ACETYLAMINO)-4-[[(2,3-DICHLORO-6-QUINOXALINYL)CARBONYL]AMINO]PHENYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONATE", "inchikey": "VMNABUGNNFMZAK-UHFFFAOYSA-K", "inchi": "InChI=1/C27H18Cl2N6O11S3.3Na/c1-12(36)30-21-9-15(31-27(37)13-2-4-18-20(7-13)33-26(29)25(28)32-18)3-5-19(21)34-35-22-11-17-14(8-24(22)49(44,45)46)6-16(47(38,39)40)10-23(17)48(41,42)43;;;/h2-11H,1H3,(H,30,36)(H,31,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C=C3C(C=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C(=C1)NC(=O)C)C=4C=CC5=NC(Cl)=C(Cl)N=C5C4"}, {"compound_id": 2125148, "pref_name": "RIBAVIRIN", "inchikey": "IWUCXVSUMQZMFG-AFCXAGJDSA-N", "inchi": "InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1", "smiles": "NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1"}, {"compound_id": 3454276, "pref_name": "ETHYL 4-AMINO-3-PHENYL-2-(PROPYLIMINO)-2,3-DIHYDROTHIAZOLE-5-CARBOXYLATE", "inchikey": "VBILREWRDZMEFP-ICFOKQHNSA-N", "inchi": "InChI=1S/C15H19N3O2S/c1-3-10-17-15-18(11-8-6-5-7-9-11)13(16)12(21-15)14(19)20-4-2/h5-9H,3-4,10,16H2,1-2H3/b17-15-", "smiles": "CCC\\N=C\\1/SC(=C(N)N1c2ccccc2)C(=O)OCC"}, {"compound_id": 3452719, "pref_name": "N-METHYL-N-(4-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)BUTYL)-5-PHENYLPENTAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "PVUGECCYLHWUDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H57N3O.3ClH/c1-36(25-15-9-12-22-34-20-10-7-11-21-34)26-17-18-28-38-31-29-37(30-32-38)27-16-5-3-2-4-6-19-33-39-35-23-13-8-14-24-35;;;/h7-8,10-11,13-14,20-21,23-24H,2-6,9,12,15-19,22,25-33H2,1H3;3*1H", "smiles": "Cl.Cl.Cl.CN(CCCCCc1ccccc1)CCCCN2CCN(CCCCCCCCCOc3ccccc3)CC2"}, {"compound_id": 3233336, "pref_name": "2,5-DIMETHYLTHIAZOLE", "inchikey": "WVUHHPQQQLBMOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NS/c1-4-3-6-5(2)7-4/h3H,1-2H3", "smiles": "CC1=CN=C(S1)C;Cc1sc(C)nc1"}, {"compound_id": 3225086, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, 4,5-DICHLORO-", "inchikey": "FDOQKGWUMUEJLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14)", "smiles": "OC(=O)c1cc(Cl)c(Cl)cc1C(=O)O"}, {"compound_id": 3211131, "pref_name": "BENZOIC ACID, 2-AMINO-, DECYL ESTER", "inchikey": "NMXZJPNAJUDMAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO2/c1-2-3-4-5-6-7-8-11-14-20-17(19)15-12-9-10-13-16(15)18/h9-10,12-13H,2-8,11,14,18H2,1H3", "smiles": "CCCCCCCCCCOC(=O)c1ccccc1N"}, {"compound_id": 3240405, "pref_name": "BUTANOIC ACID, 3-METHYL-, 1,2,3-PROPANETRIYL ESTER", "inchikey": "HZGMZSCMYSGJTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O6/c1-12(2)7-16(19)22-10-15(24-18(21)9-14(5)6)11-23-17(20)8-13(3)4/h12-15H,7-11H2,1-6H3", "smiles": "CC(C)CC(=O)OCC(COC(=O)CC(C)C)OC(=O)CC(C)C"}, {"compound_id": 3194302, "pref_name": "PENTASODIUM 2-[[4-CHLORO-6-[[8-HYDROXY-3,6-DISULPHONATO-7-[(1-SULPHONATO-2-NAPHTHYL)AZO]-1-NAPHTHYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-5-SULPHONATOBENZOATE", "inchikey": "NWQCKGOTFJELGD-UHFFFAOYSA-I", "inchi": "InChI=1/C30H20ClN7O15S4.5Na/c31-28-34-29(32-19-8-6-15(54(42,43)44)11-18(19)27(40)41)36-30(35-28)33-21-12-16(55(45,46)47)9-14-10-22(56(48,49)50)24(25(39)23(14)21)38-37-20-7-5-13-3-1-2-4-17(13)26(20)57(51,52)53;;;;;/h1-12,39H,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,32,33,34,35,36);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(=CC=C1NC2=NC(Cl)=NC(=N2)NC3=CC(=CC4=CC(=C(N=NC=5C=CC=6C=CC=CC6C5S(=O)(=O)[O-])C(O)=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3217034, "pref_name": "12-HYDROXY-SIROLIMUS", "inchikey": "IPSCPJKWFFXCSS-JCJQFHSISA-N", "inchi": "InChI=1S/C51H79NO14/c1-29-16-12-11-13-17-30(2)42(62-8)27-37-26-41(55)35(7)51(61,66-37)48(58)49(59)52-21-15-14-18-38(52)50(60)65-43(32(4)24-36-19-20-39(53)44(25-36)63-9)28-40(54)31(3)23-34(6)46(57)47(64-10)45(56)33(5)22-29/h11-13,16-17,23,29,31-33,35-39,41-44,46-47,53,55,57,61H,14-15,18-22,24-28H2,1-10H3/b13-11+,16-12-,30-17+,34-23-/t29-,31+,32+,33+,35+,36-,37-,38-,39+,41?,42+,43-,44+,46+,47-,51+/m0/s1", "smiles": "C[C@H]1/C=CC=CC=C(/C)[C@@H](C[C@@H]2CC([C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)(O)O2)O)OC"}, {"compound_id": 3428465, "pref_name": "BENZO[DE]ISOQUINOLINE-1,3-DIONE ", "inchikey": "XJHABGPPCLHLLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)", "smiles": "O=C1NC(=O)c2cccc3cccc1c23"}, {"compound_id": 3233095, "pref_name": "HYDROGENATED PEA- NUT OIL", "inchikey": "UEVAHGMTRWGMTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H45N9O5/c31-15-5-4-9-23(26(33)41)37-29(44)25(18-19-7-2-1-3-8-19)39-28(43)24(10-6-16-36-30(34)35)38-27(42)22(32)17-20-11-13-21(40)14-12-20/h1-3,7-8,11-14,22-25,40H,4-6,9-10,15-18,31-32H2,(H2,33,41)(H,37,44)(H,38,42)(H,39,43)(H4,34,35,36)/t22-,23-,24+,25-/m0/s1", "smiles": "NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O"}, {"compound_id": 3436171, "pref_name": "2-(4-AMINOPHENYL)-6-((DIETHYLAMINO)METHYL)-4H-CHROMEN-4-ONE", "inchikey": "VQYLDPURNPQXDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O2/c1-3-22(4-2)13-14-5-10-19-17(11-14)18(23)12-20(24-19)15-6-8-16(21)9-7-15/h5-12H,3-4,13,21H2,1-2H3", "smiles": "CCN(CC)Cc1ccc2OC(=CC(=O)c2c1)c3ccc(N)cc3"}, {"compound_id": 3206011, "pref_name": "2-(4-AMINOPHENYL)-1-BUTYL-1H-BENZIMIDAZOLESULPHONIC ACID", "inchikey": "LYNSFCQLNDHFID-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O3S/c1-2-3-11-20-14-5-4-6-15(24(21,22)23)16(14)19-17(20)12-7-9-13(18)10-8-12/h4-10H,2-3,11,18H2,1H3,(H,21,22,23)", "smiles": "CCCCn1c2cccc(c2nc1c3ccc(N)cc3)[S](O)(=O)=O"}, {"compound_id": 3233964, "pref_name": "1,4-BIS(ALPHA,ALPHA-BIS(4-HYDROXYPHENYL)BENZYL)BENZENE", "inchikey": "UVHRMZIIPPMNSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H34O4/c45-39-23-15-35(16-24-39)43(31-7-3-1-4-8-31,36-17-25-40(46)26-18-36)33-11-13-34(14-12-33)44(32-9-5-2-6-10-32,37-19-27-41(47)28-20-37)38-21-29-42(48)30-22-38/h1-30,45-48H", "smiles": "Oc1ccc(cc1)C(c1ccccc1)(c1ccc(O)cc1)c1ccc(cc1)C(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3453467, "pref_name": "2-(2,2,2-TRIFLUOROETHOXY)-6-TRIFLUOROMETHYL-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "OSEMZABURDWAKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F6N5O5S/c1-30-10-6-23-14(31-2)27-12(10)24-13(25-27)26-33(28,29)11-8(16(20,21)22)4-3-5-9(11)32-7-15(17,18)19/h3-6H,7H2,1-2H3,(H,25,26)", "smiles": "COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)(F)F)cccc3C(F)(F)F)nc12"}, {"compound_id": 2323628, "pref_name": "ALBUTEROL SULFATE", "inchikey": "BNPSSFBOAGDEEL-UHFFFAOYSA-N", "inchi": "InChI=1S/2C13H21NO3.H2O4S/c2*1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h2*4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)", "smiles": "CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.O=S(=O)(O)O"}, {"compound_id": 3443188, "pref_name": "RAC-METHYL 5-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-4-(NAPHTHALEN-2-YL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "WQVIAEDJVNDIOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H43N3O3/c1-28-35(37(36(29(2)42-28)39(45)46-3)32-20-19-30-13-10-11-14-31(30)27-32)38(44)41-23-12-24-43-25-21-40(22-26-43,33-15-6-4-7-16-33)34-17-8-5-9-18-34/h4-11,13-20,27,37,42H,12,21-26H2,1-3H3,(H,41,44)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc3ccccc3c2)C(=O)NCCCN4CCC(CC4)(c5ccccc5)c6ccccc6)C"}, {"compound_id": 3260637, "pref_name": "BENZOIC ACID, 5-AMINO-2-CHLORO-", "inchikey": "GVCFFVPEOLCYNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H,10,11)", "smiles": "Nc1cc(C(=O)O)c(Cl)cc1"}, {"compound_id": 2123380, "pref_name": "CEPHALEXIN HYDROCHLORIDE", "inchikey": "YHJDZIQOCSDIQU-OEDJVVDHSA-N", "inchi": "InChI=1S/C16H17N3O4S.ClH.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H;1H2/t10-,11-,15-;;/m1../s1", "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.Cl.O"}, {"compound_id": 3452073, "pref_name": "5-(5-CHLORO-2-PHENYL-1H-INDOL-3-YL)-7-(4-METHYLPHENYL)PYRIDO[2,3-D]PYRIMIDIN-4(3H)-ONE", "inchikey": "WVLIRYBAOKUBTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H19ClN4O/c1-16-7-9-17(10-8-16)23-14-21(25-27(33-23)30-15-31-28(25)34)24-20-13-19(29)11-12-22(20)32-26(24)18-5-3-2-4-6-18/h2-15,32H,1H3,(H,30,31,33,34)", "smiles": "Cc1ccc(cc1)c2cc(c3C(=O)NC=Nc3n2)c4c([nH]c5ccc(Cl)cc45)c6ccccc6"}, {"compound_id": 3446969, "pref_name": "5-(THIOPHEN-2-YL)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "BRVMOBLCZJOKJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2OS2/c10-6-8-7-5(9-6)4-2-1-3-11-4/h1-3H,(H,8,10)", "smiles": "Sc1oc(nn1)c2cccs2"}, {"compound_id": 3445297, "pref_name": "1,3-DIMETHYL-2,6-BIS(P-METHOXYPHENYL)PIPERIDIN-4-ONE O-BENZYLOXIME", "inchikey": "XZOFKZNSGNSMMC-WCTVFOPTSA-N", "inchi": "InChI=1S/C28H32N2O3/c1-20-26(29-33-19-21-8-6-5-7-9-21)18-27(22-10-14-24(31-3)15-11-22)30(2)28(20)23-12-16-25(32-4)17-13-23/h5-17,20,27-28H,18-19H2,1-4H3/b29-26-", "smiles": "COc1ccc(cc1)C2C\\C(=N\\OCc3ccccc3)\\C(C)C(N2C)c4ccc(OC)cc4"}, {"compound_id": 3217171, "pref_name": "DECAN-2-OL", "inchikey": "ACUZDYFTRHEKOS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3", "smiles": "OC(C)CCCCCCCC"}, {"compound_id": 3237685, "pref_name": "4'-METHYL-ALPHA-PYRROLIDINOPROPIOPHENONE", "inchikey": "APSJUNFBAXIXLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3", "smiles": "Cc1ccc(cc1)C(=O)C(C)N2CCCC2"}, {"compound_id": 3237195, "pref_name": "(\u0391S)-\u0391-AMINO-5-OXO-2(5H)-ISOXAZOLEPROPANOIC ACID", "inchikey": "BDHFFHBFJUZSBF-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)/t4-/m0/s1", "smiles": "C1=CN(OC1=O)C[C@@H](C(=O)O)N"}, {"compound_id": 3444511, "pref_name": "4-(3-OXO-3-(5-(N-(2-PROPYLPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "HHBKZAXBISQMKB-HTXNQAPBSA-N", "inchi": "InChI=1S/C32H30N2O7S/c1-4-9-24-10-5-6-13-27(24)34-42(38,39)31-15-8-11-25-26(31)12-7-14-28(25)33-32(37)19-17-23-16-18-29(40-21(2)35)30(20-23)41-22(3)36/h5-8,10-20,34H,4,9H2,1-3H3,(H,33,37)/b19-17+", "smiles": "CCCc1ccccc1NS(=O)(=O)c2cccc3c(NC(=O)\\C=C\\c4ccc(OC(=O)C)c(OC(=O)C)c4)cccc23"}, {"compound_id": 3217449, "pref_name": "1-[(1R,2S)-1,2,8,8-TETRAMETHYL-1,2,3,4,5,6,7,8-OCTAHYDRONAPHTHALEN-2-YL]ETHANONE", "inchikey": "YQYKESUTYHZAGG-BZNIZROVSA-N", "inchi": "InChI=1S/C16H26O/c1-11-14-13(7-6-9-15(14,3)4)8-10-16(11,5)12(2)17/h11H,6-10H2,1-5H3/t11-,16+/m1/s1", "smiles": "C[C@@H]1C2=C(CCCC2(C)C)CC[C@]1(C)C(C)=O"}, {"compound_id": 3445886, "pref_name": "(1Z,3E)-4-(4-HYDROXY-3-METHOXY-PHENYL)-1-[6-(4-HYDROXY-3-METHOXY-PHENYL)-2-THIOXO-2,3,4,5-TETRAHYDRO-PYRIMIDINE-4-YL]-1-[2-(4-NITROPHENYL)HYDRAZONO]-BUT-3-ENE-2-ONE", "inchikey": "SOIHWTOBYZIEHY-LAHIEHSNSA-N", "inchi": "InChI=1S/C28H25N5O7S/c1-39-25-13-16(3-10-22(25)34)4-11-24(36)27(32-31-18-6-8-19(9-7-18)33(37)38)21-15-20(29-28(41)30-21)17-5-12-23(35)26(14-17)40-2/h3-14,20,31,34-35H,15H2,1-2H3,(H,29,41)/b11-4+,32-27-", "smiles": "COc1cc(\\C=C\\C(=O)\\C(=N/Nc2ccc(cc2)[N+](=O)[O-])\\C3=NC(=S)NC(C3)c4ccc(O)c(OC)c4)ccc1O"}, {"compound_id": 3242606, "pref_name": "3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)BENZOPYRYLIUM CHLORIDE", "inchikey": "KSTLHIFHRSYIRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5,16-21H/q+1", "smiles": "[Cl-].Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O)c3;C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O.[Cl-]"}, {"compound_id": 3453427, "pref_name": "2-PHENOXYETHYL 3-(2,4-DICHLOROPHENYL)ACRYLATE", "inchikey": "AQHYEZKNADCDMZ-VQHVLOKHSA-N", "inchi": "InChI=1S/C17H14Cl2O3/c18-14-8-6-13(16(19)12-14)7-9-17(20)22-11-10-21-15-4-2-1-3-5-15/h1-9,12H,10-11H2/b9-7+", "smiles": "Clc1ccc(\\C=C\\C(=O)OCCOc2ccccc2)c(Cl)c1"}, {"compound_id": 3457828, "pref_name": "3-(4-CHLOROBENZYLIDENEAMINO)-3,4,6,7,8,9-HEXAHYDRO-4-IMINO-5-(3,4-DIMETHOXYPHENYL)-5H,10H-PYRIMIDO[4,5-B]QUINOLINE", "inchikey": "HKTCLKPUUOHBSJ-DPXOSAQESA-N", "inchi": "InChI=1S/C26H26ClN5O2/c1-33-21-12-9-17(13-22(21)34-2)23-19-5-3-4-6-20(19)31-26-24(23)25(28)32(15-29-26)30-14-16-7-10-18(27)11-8-16/h7-15,23,28,31H,3-6H2,1-2H3/b28-25?,30-14+", "smiles": "COc1ccc(cc1OC)C2C3=C(CCCC3)NC4=C2C(=N)N(C=N4)\\N=C\\c5ccc(Cl)cc5"}, {"compound_id": 3459879, "pref_name": "2-(4-CHLOROBENZYLIDENE)-7-METHYL-5-(4-NITROPHENYL)-3-OXO-2,3-DIHYDRO-5HTHIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLICACID(4-FLUOROPHENYL)AMIDE", "inchikey": "ATHLJBZAEAXCOB-HYARGMPZSA-N", "inchi": "InChI=1S/C27H18ClFN4O4S/c1-15-23(25(34)31-20-10-8-19(29)9-11-20)24(17-4-12-21(13-5-17)33(36)37)32-26(35)22(38-27(32)30-15)14-16-2-6-18(28)7-3-16/h2-14,24H,1H3,(H,31,34)/b22-14+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccc(Cl)cc3)\\C2=O)c4ccc(cc4)[N+](=O)[O-])C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3432501, "pref_name": "SIDEROXYLIN", "inchikey": "QJSQOGJCHBXLAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-4-6-12(19)7-5-11)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3", "smiles": "COc1c(C)c(O)c2C(=O)C=C(Oc2c1C)c3ccc(O)cc3"}, {"compound_id": 3245901, "pref_name": "N-[(5-ISOCYANATO-1,3,3-TRIMETHYLCYCLOHEXYL)METHYL]-N-[N-[(5-ISOCYANATO-1,3,3-TRIMETHYLCYCLOHEXYL)METHYL]CARBAMOYL]LAURAMIDE", "inchikey": "VZWTXSWIXCKJLV-UHFFFAOYSA-N", "inchi": "InChI=1/C35H60N4O4/c1-8-9-10-11-12-13-14-15-16-17-30(42)39(25-35(7)21-29(38-27-41)19-33(4,5)23-35)31(43)36-24-34(6)20-28(37-26-40)18-32(2,3)22-34/h28-29H,8-25H2,1-7H3,(H,36,43)", "smiles": "O=C=NC1CC(C)(C)CC(C)(CNC(=O)N(C(=O)CCCCCCCCCCC)CC2(C)CC(N=C=O)CC(C)(C)C2)C1"}, {"compound_id": 3204485, "pref_name": "DIMETHYLDIPHENYLTHIURAM DISULFIDE", "inchikey": "DKIOSBCZGFSSFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2S4/c1-11-3-7-13(8-4-11)17-15(19)21-22-16(20)18-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,17,19)(H,18,20)", "smiles": "Cc1ccc(NC(=S)SSC(=S)Nc2ccc(C)cc2)cc1"}, {"compound_id": 3250849, "pref_name": "DELTA(9)-TETRAHYDROCANNABINOLIC ACID", "inchikey": "UCONUSSAWGCZMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)", "smiles": "CCCCCc1cc2OC(C)(C)C3CCC(C)=CC3c2c(O)c1C(O)=O"}, {"compound_id": 3206273, "pref_name": "PENTACHLORONAPHTHALENE", "inchi": "InChI=1/C10H3Cl5/c11-5-3-1-2-4-6(5)8(13)10(15)9(14)7(4)12/h1-3H", "smiles": "ClC1=CC=CC=2C(Cl)=C(Cl)C(Cl)=C(Cl)C12"}, {"compound_id": 3250192, "pref_name": "1,2-ETHANEDIAMINE, POLYMER WITH AZIRIDINE", "inchikey": "SFLOAOINZSFFAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8N2.C2H5N/c3-1-2-4;1-2-3-1/h1-4H2;3H,1-2H2", "smiles": "C1CN1.NCCN"}, {"compound_id": 3253343, "pref_name": "2,2'-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]IMINO]BISETHANOL", "inchikey": "VJCRGIYTUNCUJU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18Cl2N4O4/c1-11-8-12(22(4-6-24)5-7-25)2-3-16(11)20-21-17-14(18)9-13(23(26)27)10-15(17)19/h2-3,8-10,24-25H,4-7H2,1H3", "smiles": "O=[N+]([O-])C1=CC(Cl)=C(N=NC2=CC=C(C=C2C)N(CCO)CCO)C(Cl)=C1"}, {"compound_id": 3258891, "pref_name": "8-10-PHOSPHINIC", "inchikey": "UTGAGDCMDRUBTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18HF38O2P/c19-1(20,3(23,24)7(31,32)11(39,40)15(47,48)49)2(21,22)5(27,28)9(35,36)13(43,44)17(53,54)59(57,58)18(55,56)14(45,46)10(37,38)6(29,30)4(25,26)8(33,34)12(41,42)16(50,51)52/h(H,57,58)", "smiles": "C(C(C(C(C(C(F)(F)P(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3224628, "pref_name": "PENTYL 2-(2,4,5-TRICHLOROPHENOXY)PROPIONATE", "inchikey": "SZBKTVIRGPPGAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17Cl3O3/c1-3-4-5-6-19-14(18)9(2)20-13-8-11(16)10(15)7-12(13)17/h7-9H,3-6H2,1-2H3", "smiles": "O=C(OCCCCC)C(OC1=CC(Cl)=C(Cl)C=C1Cl)C"}, {"compound_id": 3215097, "pref_name": "(,5E)-2,6-DIMETHYL-3,5-OCTADIEN-2-OL", "inchikey": "BOGURUDKGWMRHN-CDJQDVQCSA-N", "inchi": "InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h6-8,11H,5H2,1-4H3/b8-6+,9-7+", "smiles": "CC/C(C)=C/C=C/C(C)(C)O"}, {"compound_id": 3217205, "pref_name": "TRIETHYLMETHYLPLUMBANE", "inchikey": "KGFRUGHBHNUHOS-UHFFFAOYSA-N", "inchi": "InChI=1/3C2H5.CH3.Pb/c3*1-2;;/h3*1H2,2H3;1H3;/rC7H18Pb/c1-5-8(4,6-2)7-3/h5-7H2,1-4H3", "smiles": "C[Pb](CC)(CC)CC"}, {"compound_id": 3429482, "pref_name": "[(1S)-5-{3-[2-METHOXY-4-(4-METHYL-1,3-THIAZOL-2-YL)PHENOXY]-PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "RBXZTMZEWIAWOY-SFHVURJKSA-N", "inchi": "InChI=1S/C25H27NO5S/c1-16-15-32-25(26-16)19-6-9-22(23(13-19)29-2)31-11-3-10-30-20-7-8-21-17(12-20)4-5-18(21)14-24(27)28/h6-9,12-13,15,18H,3-5,10-11,14H2,1-2H3,(H,27,28)/t18-/m0/s1", "smiles": "COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(C)cs4"}, {"compound_id": 3196469, "pref_name": "ETHYL N-(N2-(3-(BIS(2-CHLOROETHYL)AMINO)-3-PHENYL-L-ALANYL)-N5-(IMINO(NITROAMINO)METHYL)-L-ORNITHYL)-L-NORVALINATE MONOHYDROBROMIDE", "inchikey": "ODJVXBXZQHPSNS-GSJIPYROSA-N", "inchi": "InChI=1S/C26H42Cl2N8O6/c1-3-9-20(25(39)42-4-2)33-23(37)19(12-8-15-31-26(30)34-36(40)41)32-24(38)21(29)22(18-10-6-5-7-11-18)35(16-13-27)17-14-28/h5-7,10-11,19-22H,3-4,8-9,12-17,29H2,1-2H3,(H,32,38)(H,33,37)(H3,30,31,34)/t19-,20-,21-,22-/m1/s1", "smiles": "Br.CCCC(NC(=O)C(CCCN=C(N)N[N+](=O)[O-])NC(=O)C(N)C(N(CCCl)CCCl)c1ccccc1)C(=O)OCC"}, {"compound_id": 3456692, "pref_name": "(Z)-1-(4-(4,8-DIMETHYLNONA-1,7-DIENYL)PHENYL)-2,2,2-TRIFLUOROETHANONE", "inchikey": "CSIQVHKVYVQCOX-UITAMQMPSA-N", "inchi": "InChI=1S/C19H23F3O/c1-14(2)6-4-7-15(3)8-5-9-16-10-12-17(13-11-16)18(23)19(20,21)22/h5-6,9-13,15H,4,7-8H2,1-3H3/b9-5-", "smiles": "CC(CCC=C(C)C)C\\C=C/c1ccc(cc1)C(=O)C(F)(F)F"}, {"compound_id": 3213191, "pref_name": "2-HYDROXY-3-(STEAROYLOXY)PROPYL 5-OXO-L-PROLINATE", "inchikey": "FKXCEDMNPGAMRE-WCSIJFPASA-N", "inchi": "InChI=1S/C26H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)32-20-22(28)21-33-26(31)23-18-19-24(29)27-23/h22-23,28H,2-21H2,1H3,(H,27,29)/t22-,23-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)C1CCC(=O)N1"}, {"compound_id": 3443017, "pref_name": "DIMETHYL 4'-((1,7'-DIMETHYL-2'-PROPYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)METHYL)BIPHE-NYL-2,4-DICARBOXYLATE", "inchikey": "RTPQEXFSFBAYHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H34N4O4/c1-6-9-32-38-33-22(2)18-26(34-37-29-10-7-8-11-30(29)39(34)3)20-31(33)40(32)21-23-12-14-24(15-13-23)27-17-16-25(35(41)43-4)19-28(27)36(42)44-5/h7-8,10-20H,6,9,21H2,1-5H3", "smiles": "CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccc(cc4C(=O)OC)C(=O)OC)c5nc6ccccc6n5C"}, {"compound_id": 3255392, "pref_name": "PHENYLPHOSPHONIC DICHLORIDE", "inchikey": "IBDMRHDXAQZJAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2OP/c7-10(8,9)6-4-2-1-3-5-6/h1-5H", "smiles": "ClP(=O)(Cl)c1ccccc1"}, {"compound_id": 3434697, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((5-METHYLOXAZOL-2-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "IZCNKUZETJMIDD-ACCUITESSA-N", "inchi": "InChI=1S/C14H19N3O4S/c1-4-19-5-6-20-14(18)11(7-15)13(22-3)17-9-12-16-8-10(2)21-12/h8,17H,4-6,9H2,1-3H3/b13-11+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1oc(C)cn1)\\SC)\\C#N"}, {"compound_id": 3427494, "pref_name": "N-(4-CYANOPHENYLCARBAMOTHIOYL)-2-PHENYLACETIMIDAMIDE ", "inchikey": "OBJMOXDAVBLVOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4S/c17-11-13-6-8-14(9-7-13)19-16(21)20-15(18)10-12-4-2-1-3-5-12/h1-9H,10H2,(H3,18,19,20,21)", "smiles": "N=C(Cc1ccccc1)NC(=S)Nc2ccc(cc2)C#N"}, {"compound_id": 3205858, "pref_name": "2-[2-[4-ISOPROPYLCYCLOHEXYL]-1-METHYLETHYL]-1,3-DIOXOLANE", "inchikey": "NEEOYEFZBXPYEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-11(2)14-6-4-13(5-7-14)10-12(3)15-16-8-9-17-15/h11-15H,4-10H2,1-3H3", "smiles": "O1CCOC1C(C)CC2CCC(CC2)C(C)C"}, {"compound_id": 3197555, "pref_name": "N-4-NITROPHENYLGUANIDINE", "inchikey": "TYWHSGIYNMFJBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O2/c8-7(9)10-5-1-3-6(4-2-5)11(12)13/h1-4H,(H4,8,9,10)", "smiles": "NC(=Nc1ccc(cc1)[N+](=O)[O-])N"}, {"compound_id": 3229264, "pref_name": "1H-INDOLE-2-CARBOXALDEHYDE, 2,3-DIHYDRO-2-HYDROXY-1,3,3-TRIMETHYL-, (4-METHOXYPHENYL)METHYLHYDRAZONE", "inchikey": "WFEBUOOJHMTGLF-DOAWATSRSA-N", "inchi": "InChI=1S/C20H25N3O2/c1-19(2)17-8-6-7-9-18(17)22(3)20(19,24)14-21-23(4)15-10-12-16(25-5)13-11-15/h6-14,24H,1-5H3/b21-14+/t20-/m1/s1", "smiles": "COc1ccc(cc1)N(C)/N=C/[C@]2(O)N(C)c3ccccc3C2(C)C"}, {"compound_id": 3431134, "pref_name": "(S)-4-((S)-2-{(2R,4S,5S)-5-[(S)-2-((S)-2-AMINO-3-METHYL-BUTYRYLAMINO)-3-CARBAMOYL-PROPIONYLAMINO]-4-HYDROXY-2,7-DIMETHYL-OCTANOYLAMINO}-PROPIONYLAMINO)-4-((S)-1-CARBOXY-2-PHENYL-ETHYLCARBAMOYL)-BUTYRIC ACID ", "inchikey": "QLXGCRQIMMFYJL-RJVRHGFWSA-N", "inchi": "InChI=1S/C36H57N7O11/c1-18(2)14-24(41-34(51)25(17-28(37)45)42-35(52)30(38)19(3)4)27(44)15-20(5)31(48)39-21(6)32(49)40-23(12-13-29(46)47)33(50)43-26(36(53)54)16-22-10-8-7-9-11-22/h7-11,18-21,23-27,30,44H,12-17,38H2,1-6H3,(H2,37,45)(H,39,48)(H,40,49)(H,41,51)(H,42,52)(H,43,50)(H,46,47)(H,53,54)/t20-,21+,23+,24+,25+,26+,27+,30+/m1/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](N)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O"}, {"compound_id": 3212522, "pref_name": "TRIETHYL CITRATE", "inchikey": "DOOTYTYQINUNNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3", "smiles": "CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC"}, {"compound_id": 3439322, "pref_name": "(3-(1H-BENZO[D]IMIDAZOL-2-YL)-5-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "DQRVCFWFOLAZPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN5O/c23-16-7-5-14(6-8-16)20-13-19(21-25-17-3-1-2-4-18(17)26-21)27-28(20)22(29)15-9-11-24-12-10-15/h1-12,20H,13H2,(H,25,26)", "smiles": "Clc1ccc(cc1)C2CC(=NN2C(=O)c3ccncc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3246662, "pref_name": "2-NAPHTHALENESULFONIC ACID, 7-HYDROXY-8-[(4-NITROPHENYL)AZO]-", "inchikey": "RJQPSYFFJOLUPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3O6S/c20-15-8-2-10-1-7-13(26(23,24)25)9-14(10)16(15)18-17-11-3-5-12(6-4-11)19(21)22/h1-9,17H,(H,23,24,25)/b18-16-", "smiles": "OS(=O)(=O)c1cc2c(C=CC(=O)/C/2=NNc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 2126618, "pref_name": "EPOPROSTENOL", "inchikey": "KAQKFAOMNZTLHT-OZUDYXHBSA-N", "inchi": "InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O"}, {"compound_id": 3213396, "pref_name": "2,5-DICHLOROBENZYLIC ALCOHOL", "inchikey": "LCEIGNVIDJNUGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4H2", "smiles": "OCc1c(Cl)ccc(Cl)c1"}, {"compound_id": 3459589, "pref_name": "1-{[(2,6-DICHLOROPHENYL)-3-(2-CHLORO-6-METHYLQUINOLIN-3-YL)]METHYLENE}-1,3-DIHYDRO-INDOL-2-ONE", "inchikey": "VDMWUFZJBRWOBB-AQTBWJFISA-N", "inchi": "InChI=1S/C25H15Cl3N2O/c1-14-9-10-21-15(11-14)12-16(24(28)29-21)13-18-17-5-2-3-8-22(17)30(25(18)31)23-19(26)6-4-7-20(23)27/h2-13H,1H3/b18-13-", "smiles": "Cc1ccc2nc(Cl)c(\\C=C\\3/C(=O)N(c4ccccc34)c5c(Cl)cccc5Cl)cc2c1"}, {"compound_id": 3257620, "pref_name": "DISULFIDE, METHYL PHENYLMETHYL", "inchikey": "NWYGPVZOBBHKLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3", "smiles": "CSSCc1ccccc1"}, {"compound_id": 3223718, "pref_name": "2,5-DIHYDRO-2,5-DIMETHOXY-2-METHYLFURAN", "inchikey": "ODARVONGEVVSAG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O3/c1-7(9-3)5-4-6(8-2)10-7/h4-6H,1-3H3", "smiles": "O(C)C1OC(OC)(C=C1)C"}, {"compound_id": 3217180, "pref_name": "A-[(METHYLAMINO)METHYL]-9,10-ETHANOANTHRACENE-9(10H)-ETHANOL HYDROCHLORIDE", "inchikey": "MUOSVLIKDZRWMP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23NO.ClH/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20;/h2-9,14-15,21-22H,10-13H2,1H3;1H", "smiles": "Cl.OC(CNC)CC12C=3C=CC=CC3C(C=4C=CC=CC41)CC2"}, {"compound_id": 3222177, "pref_name": "MORPHOLINEPROPYLAMINE", "inchikey": "OETNGFVFDOSLHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O/c8-3-1-2-7-6-9-4-5-10-7/h7,9H,1-6,8H2", "smiles": "NCCCC1CNCCO1"}, {"compound_id": 3453311, "pref_name": "2-CYANO-5-(DIMETHYLAMINO)-N-OCTYL-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "KPZUONGCNDLJKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H29N3OS2/c1-4-5-6-7-8-9-10-18-15(20)16(13-17)21-11-14(12-22-16)19(2)3/h14H,4-12H2,1-3H3,(H,18,20)", "smiles": "CCCCCCCCNC(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3438490, "pref_name": "2-(4-CHLOROBENZYL)-6-(4-NITROPHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "VWHCBEABRVAJAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5ClN4O2S/c11-9-13-14-5-8(12-10(14)18-9)6-1-3-7(4-2-6)15(16)17/h1-5H", "smiles": "[O-][N+](=O)c1ccc(cc1)c2cn3nc(Cl)sc3n2"}, {"compound_id": 3196274, "pref_name": "15,15'-DIDEHYDRO-\u00df,\u00df-CAROTENE", "inchikey": "USOYOVIXFHOMRI-AYPYYXBOSA-N", "inchi": "InChI=1/C40H54/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h13-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3", "smiles": "C(#CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C=C(C=CC=C(C=CC2=C(C)CCCC2(C)C)C)C"}, {"compound_id": 3213570, "pref_name": "MIDAXIFYLLINE", "inchikey": "UFOBUCDTKQDDTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25N5O2/c1-3-9-20-12-11(13(22)21(10-4-2)15(20)23)18-14(19-12)16(17)7-5-6-8-16/h3-10,17H2,1-2H3,(H,18,19)", "smiles": "CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)C3(N)CCCC3"}, {"compound_id": 3232828, "pref_name": "DIETHYL 3-HYDROXY-3-METHYLGLUTARATE", "inchikey": "RFTWLMJKXJXJSI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O5/c1-4-14-8(11)6-10(3,13)7-9(12)15-5-2/h13H,4-7H2,1-3H3", "smiles": "O=C(OCC)CC(O)(C)CC(=O)OCC"}, {"compound_id": 3208097, "pref_name": "M-CRESOTIC ACID", "inchikey": "NJESAXZANHETJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)", "smiles": "Cc1cc(O)c(cc1)C(=O)O"}, {"compound_id": 3432068, "pref_name": "ALACHLOR", "inchikey": "XCSGPAVHZFQHGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3", "smiles": "CCc1cccc(CC)c1N(COC)C(=O)CCl"}, {"compound_id": 3199230, "pref_name": "POTASSIUM BISULFITE", "inchikey": "ZOCLAPYLSUCOGI-UHFFFAOYSA-M", "inchi": "InChI=1S/K.H2S/h;1H2/q+1;/p-1", "smiles": "S[K]"}, {"compound_id": 3455468, "pref_name": "N-(4-BROMOPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "NHKIEPHWMVWMNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12BrF3N2O3/c1-8-12(14(16,17)18)19-23-13(8)22-7-11(21)20(2)10-5-3-9(15)4-6-10/h3-6H,7H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2ccc(Br)cc2"}, {"compound_id": 3255361, "pref_name": "SILANE, DIMETHOXYBIS(2-METHYLPROPYL)-", "inchikey": "NHYFIJRXGOQNFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24O2Si/c1-9(2)7-13(11-5,12-6)8-10(3)4/h9-10H,7-8H2,1-6H3", "smiles": "CO[Si](CC(C)C)(CC(C)C)OC"}, {"compound_id": 3234341, "pref_name": "29-METHYL (3\u0392,4\u0391,20\u0392)-23-HYDROXY-3-(\u0392-D-XYLOPYRANOSYLOXY)OLEAN-12-ENE-28,29-DIOATE (PHYTOLACCOSIDE A)", "inchikey": "NSIBODJHRJTEFG-VUDYRQTBSA-N", "inchi": "InChI=1S/C36H56O10/c1-31(30(43)44-6)13-15-36(29(41)42)16-14-34(4)20(21(36)17-31)7-8-24-32(2)11-10-25(46-28-27(40)26(39)22(38)18-45-28)33(3,19-37)23(32)9-12-35(24,34)5/h7,21-28,37-40H,8-19H2,1-6H3,(H,41,42)/t21-,22+,23+,24+,25-,26-,27+,28-,31-,32-,33-,34+,35+,36-/m0/s1", "smiles": "C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC"}, {"compound_id": 3254699, "pref_name": "1-(4-METHYLPHENYL)ETHANAMINE", "inchikey": "UZDDXUMOXKDXNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,10H2,1-2H3", "smiles": "CC(N)c1ccc(C)cc1"}, {"compound_id": 2321169, "pref_name": "VP-14637", "inchikey": "BLUJRJMLDHEMRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25,36-38H,1-2H3", "smiles": "Cc1nnnn1N=Cc1ccc(O)c(C(c2ccc(O)cc2)c2cc(C=Nn3nnnc3C)ccc2O)c1"}, {"compound_id": 3441968, "pref_name": "4-BROMO-5-(1-(ETHYLSULFONYL)-1H-INDOL-3-YL)OXAZOLE", "inchikey": "ANNVPJDSICWIPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrN2O3S/c1-2-20(17,18)16-7-10(12-13(14)15-8-19-12)9-5-3-4-6-11(9)16/h3-8H,2H2,1H3", "smiles": "CCS(=O)(=O)n1cc(c2ocnc2Br)c3ccccc13"}, {"compound_id": 3236467, "pref_name": "(R)-MIANSERIN, 8-HYDROXY", "inchikey": "IXAPYQICIDTITB-SFHVURJKSA-N", "inchi": "InChI=1S/C18H20N2O/c1-19-8-9-20-17-11-15(21)7-6-14(17)10-13-4-2-3-5-16(13)18(20)12-19/h2-7,11,18,21H,8-10,12H2,1H3/t18-/m0/s1", "smiles": "CN1CCN2c3cc(ccc3Cc3ccccc3[C@@H]2C1)O"}, {"compound_id": 3247432, "pref_name": "SODIUM 2-AMINO-6-((5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO)TOLUENE-4-SULPHONATE", "inchikey": "MFCDEHPQPKZEKI-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H9ClF2N4O3S/c1-4-6(15)2-5(22(19,20)21)3-7(4)16-10-8(12)9(13)17-11(14)18-10/h2-3H,15H2,1H3,(H,16,17,18)(H,19,20,21)", "smiles": "[Na+].Cc1c(N)cc(cc1Nc1nc(F)nc(F)c1Cl)S(=O)(=O)[O-]"}, {"compound_id": 3437191, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(5-(PENTYLOXY)-2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "OWQWQBMVZOWMLP-RDNHWZOISA-N", "inchi": "InChI=1S/C24H31N5O5/c1-2-3-4-9-33-15-6-7-16-14(10-15)5-8-17(16)28-22-19-23(26-12-25-22)29(13-27-19)24-21(32)20(31)18(11-30)34-24/h6-7,10,12-13,17-18,20-21,24,30-32H,2-5,8-9,11H2,1H3,(H,25,26,28)/t17?,18-,20-,21-,24-/m1/s1", "smiles": "CCCCCOc1ccc2C(CCc2c1)Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O"}, {"compound_id": 3261515, "pref_name": "2,2-BIS(1-METHYLPROPOXY)-1-PHENYLETHAN-1-ONE", "inchikey": "OHQSQCACEXDHAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O3/c1-5-12(3)18-16(19-13(4)6-2)15(17)14-10-8-7-9-11-14/h7-13,16H,5-6H2,1-4H3", "smiles": "O=C(C=1C=CC=CC1)C(OC(C)CC)OC(C)CC"}, {"compound_id": 3229636, "pref_name": "2-FLUORO-1-METHYLPYRIDINIUM TOLUENE-P-SULPHONATE", "inchikey": "HQWDKLAIDBOLFE-UHFFFAOYSA-M", "inchi": "InChI=1/C7H8O3S.C6H7FN/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-5-3-2-4-6(8)7/h2-5H,1H3,(H,8,9,10);2-5H,1H3/q;+1/p-1", "smiles": "Cc1ccc(cc1)S(=O)(=O)[O-].C[n+]2ccccc2F"}, {"compound_id": 3212363, "pref_name": "4-[[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]AZO]-3-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "LFUPHTJXWMRCJO-UHFFFAOYSA-N", "inchi": "InChI=1/C18H10ClF3N2O3/c19-13-6-5-10(18(20,21)22)8-14(13)23-24-15-11-4-2-1-3-9(11)7-12(16(15)25)17(26)27/h1-8,25H,(H,26,27)", "smiles": "O=C(O)C1=CC=2C=CC=CC2C(N=NC3=CC(=CC=C3Cl)C(F)(F)F)=C1O"}, {"compound_id": 2321511, "pref_name": "BROMHEXINE HYDROCHLORIDE", "inchikey": "UCDKONUHZNTQPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20Br2N2.ClH/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17;/h7-8,12H,2-6,9,17H2,1H3;1H", "smiles": "CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl"}, {"compound_id": 3260152, "pref_name": "1-BICYCLO[2.2.1]HEPT-5-EN-2-YL-1-METHYLETHYL ACETATE", "inchikey": "ZFKZNKMNPKUCKM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2/c1-8(13)14-12(2,3)11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-7H2,1-3H3", "smiles": "O=C(OC(C)(C)C1CC2C=CC1C2)C"}, {"compound_id": 3438800, "pref_name": "(S)-1-((R)-2-((S)-1-HYDROXY-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-PROPYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "GGDRMLIFDZMARF-AGIUHOORSA-N", "inchi": "InChI=1S/C16H29N3O5/c1-3-5-7-11(13(20)15(22)18-24)16(23)19-10-6-8-12(19)14(21)17-9-4-2/h11-13,20,24H,3-10H2,1-2H3,(H,17,21)(H,18,22)/t11-,12+,13+/m1/s1", "smiles": "CCCC[C@H]([C@H](O)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NCCC"}, {"compound_id": 3446878, "pref_name": "3-METHYLTHIO-4 PHENYL-4H-1,2 4-TRIAZOLE", "inchikey": "ZQONHRJWJGTBGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3S/c1-13-9-11-10-7-12(9)8-5-3-2-4-6-8/h2-7H,1H3", "smiles": "CSc1nncn1c2ccccc2"}, {"compound_id": 2127539, "pref_name": "NICOTINE BITARTRATE", "inchikey": "LDMPZNTVIGIREC-CZEDPBFNSA-N", "inchi": "InChI=1S/C10H14N2.2C4H6O6.2H2O/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*5-1(3(7)8)2(6)4(9)10;;/h2,4,6,8,10H,3,5,7H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10);2*1H2/t10-;;;;/m0..../s1", "smiles": "CN1CCC[C@H]1c1cccnc1.O.O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3454944, "pref_name": "(E)-2-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N,N-DIMETHYLACETAMIDE", "inchikey": "ICYPKLQHOCZXQC-XUTLUUPISA-N", "inchi": "InChI=1S/C20H24N2O3/c1-14-10-11-15(2)18(12-14)25-13-16-8-6-7-9-17(16)19(21-24-5)20(23)22(3)4/h6-12H,13H2,1-5H3/b21-19+", "smiles": "CO\\N=C(\\C(=O)N(C)C)/c1ccccc1COc2cc(C)ccc2C"}, {"compound_id": 3241159, "pref_name": "PIGMENT RED 254", "inchikey": "JNNHVXMCVRYTTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10Cl2N2O2/c19-11-5-1-9(2-6-11)15-13-14(18(24)21-15)16(22-17(13)23)10-3-7-12(20)8-4-10/h1-8H,(H,21,24)(H,22,23)", "smiles": "Clc1ccc(cc1)C1=C2C(=O)NC(=C2C(=O)N1)c1ccc(Cl)cc1"}, {"compound_id": 3201292, "pref_name": "(4-TERT-BUTYL-O-TOLYL)ACETALDEHYDE", "inchikey": "ACGSLLPQEVTPIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O/c1-10-9-12(13(2,3)4)6-5-11(10)7-8-14/h5-6,8-9H,7H2,1-4H3", "smiles": "O=CCC1=CC=C(C=C1C)C(C)(C)C"}, {"compound_id": 3216352, "pref_name": "IMIPRAMINE N-GLUCURONIDE", "inchikey": "CXPKQHSXFUNBMP-UHFFFAOYSA-O", "inchi": "InChI=1S/C25H32N2O6/c1-27(2,24-22(30)20(28)21(29)23(33-24)25(31)32)15-7-14-26-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)26/h3-6,8-11,20-24,28-30H,7,12-15H2,1-2H3/p+1", "smiles": "C[N+](C)(CCCN1c2ccccc2CCc2ccccc12)C1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3252923, "pref_name": "HOMOPHTHALIC ACID ANHYDRIDE", "inchikey": "AKHSBAVQPIRVAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-4H,5H2", "smiles": "O=C1Cc2c(cccc2)C(=O)O1"}, {"compound_id": 3456638, "pref_name": "(Z)-2-(TRANS-1,2,3,4,5,6-HEXAHYDROPHTHALIMIDO)-2-BUTENOIC ACID", "inchikey": "VJROZJSYZROTHM-BERPJUGGSA-N", "inchi": "InChI=1S/C12H15NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h2,7-8H,3-6H2,1H3,(H,16,17)/b9-2-/t7-,8-/m0/s1", "smiles": "C\\C=C(/N1C(=O)[C@H]2CCCC[C@@H]2C1=O)\\C(=O)O"}, {"compound_id": 3245847, "pref_name": "ACETAMIDE, N-(2,5-DIETHOXYPHENYL)-N-ETHYL-", "inchikey": "MTUKOVJLVPAXGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO3/c1-5-15(11(4)16)13-10-12(17-6-2)8-9-14(13)18-7-3/h8-10H,5-7H2,1-4H3", "smiles": "CCOc1ccc(OCC)c(c1)N(CC)C(=O)C"}, {"compound_id": 3225906, "pref_name": "N-(2,4-DINITROPHENYL)-DL-NORLEUCINE", "inchikey": "BXMHDHVQCLEBPS-JTQLQIEISA-N", "inchi": "InChI=1/C12H15N3O6/c1-2-3-4-10(12(16)17)13-9-6-5-8(14(18)19)7-11(9)15(20)21/h5-7,10,13H,2-4H2,1H3,(H,16,17)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCCC"}, {"compound_id": 3431827, "pref_name": "TERT-BUTYL FORMATE", "inchikey": "RUPAXCPQAAOIPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3", "smiles": "CC(C)(C)OC=O"}, {"compound_id": 3226457, "pref_name": "PERFLUORO-2-METHYL-12-IODODODECANE", "inchikey": "UHFPYSDLCDSLDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13F27I/c14-1(11(33,34)35,12(36,37)38)2(15,16)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)13(39,40)41", "smiles": "FC(I)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3438604, "pref_name": "8-((3-(4-ALLYL-2-METHOXYPHENOXY)PROPYL)OXY)-2-METHYLQUINOLINE", "inchikey": "LECJJAACCIDEPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25NO3/c1-4-7-18-11-13-20(22(16-18)25-3)26-14-6-15-27-21-9-5-8-19-12-10-17(2)24-23(19)21/h4-5,8-13,16H,1,6-7,14-15H2,2-3H3", "smiles": "COc1cc(CC=C)ccc1OCCCOc2cccc3ccc(C)nc23"}, {"compound_id": 3208496, "pref_name": "3,6,9,12-TETRAOXAHEPTACOSAN-1-OL", "inchikey": "GAOHSKJKXQZCAD-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCOCCO"}, {"compound_id": 3251836, "pref_name": "2-METHYLBUTYL UNDEC-10-ENOATE", "inchikey": "RPJHMIFIFIFHAY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O2/c1-4-6-7-8-9-10-11-12-13-16(17)18-14-15(3)5-2/h4,15H,1,5-14H2,2-3H3", "smiles": "O=C(OCC(C)CC)CCCCCCCCC=C"}, {"compound_id": 3247604, "pref_name": "N-BUTYLTIN", "inchikey": "FAOSYNUKPVJLNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9.Sn.3H/c1-3-4-2;;;;/h1,3-4H2,2H3;;;;", "smiles": "[H][Sn]([H])([H])CCCC"}, {"compound_id": 3445514, "pref_name": "N-ACETYL-4-[3-(4-CHLOROPHENYL)-5-(2,5-DIHYDROXYPHENYL)PYRAZOL-1-YL]BENZENESULFONAMIDE", "inchikey": "LRCVMRQXAZXSMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18ClN3O5S/c1-14(28)26-33(31,32)19-9-6-17(7-10-19)27-22(20-12-18(29)8-11-23(20)30)13-21(25-27)15-2-4-16(24)5-3-15/h2-13,29-30H,1H3,(H,26,28)", "smiles": "CC(=O)NS(=O)(=O)c1ccc(cc1)n2nc(cc2c3cc(O)ccc3O)c4ccc(Cl)cc4"}, {"compound_id": 3221066, "pref_name": "1-HYDROXY-N-OCTADECYLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "BKWIMUORHSANHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-30-29(32)27-23-22-25-20-17-18-21-26(25)28(27)31/h17-18,20-23,31H,2-16,19,24H2,1H3,(H,30,32)", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)c1c(O)c2ccccc2cc1"}, {"compound_id": 3446393, "pref_name": "2-(5-(4-HYDROXYBENZYL)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "QNCHZNLOCJTNRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO5S/c14-8-3-1-7(2-4-8)5-9-11(17)13(6-10(15)16)12(18)19-9/h1-4,9,14H,5-6H2,(H,15,16)", "smiles": "OC(=O)CN1C(=O)SC(Cc2ccc(O)cc2)C1=O"}, {"compound_id": 2125819, "pref_name": "APOCYNIN", "inchikey": "DFYRUELUNQRZTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3", "smiles": "COc1cc(C(C)=O)ccc1O"}, {"compound_id": 3218306, "pref_name": "CHLORTHENOXAZINE", "inchikey": "YEKMWXFHPZBZLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNO2/c11-6-5-9-12-10(13)7-3-1-2-4-8(7)14-9/h1-4,9H,5-6H2,(H,12,13)", "smiles": "C1=CC=C2C(=C1)C(=O)NC(O2)CCCl"}, {"compound_id": 3435339, "pref_name": "N,N'-BIS(2,4-DICHLOROBENZYLIDENE)BUTANE-1,4-DIAMINE", "inchikey": "SQZAGFRGAWXZJC-ASIDMNOUSA-N", "inchi": "InChI=1S/C18H16Cl4N2/c19-15-5-3-13(17(21)9-15)11-23-7-1-2-8-24-12-14-4-6-16(20)10-18(14)22/h3-6,9-12H,1-2,7-8H2/b23-11+,24-12+", "smiles": "Clc1ccc(\\C=N\\CCCC\\N=C\\c2ccc(Cl)cc2Cl)c(Cl)c1"}, {"compound_id": 3443746, "pref_name": "2-(2,5-DICHLOROPHENOXY)-N-METHYLETHANAMINE OXALATE", "inchikey": "INNYHBIMRFWDFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl2NO.C2H2O4/c1-12-4-5-13-9-6-7(10)2-3-8(9)11;3-1(4)2(5)6/h2-3,6,12H,4-5H2,1H3;(H,3,4)(H,5,6)", "smiles": "CNCCOc1cc(Cl)ccc1Cl.OC(=O)C(=O)O"}, {"compound_id": 2320864, "pref_name": "BETAINE HYDROCHLORIDE", "inchikey": "HOPSCVCBEOCPJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H", "smiles": "C[N+](C)(C)CC(=O)O.[Cl-]"}, {"compound_id": 3434842, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-1-(METHOXYAMINO)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "YBGHRSFNVSJYML-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N4O3/c1-26-23-9-18(25,10-24-12-21-11-22-24)16-7-6-15(8-17(16)20)27-14-4-2-13(19)3-5-14/h2-8,11-12,23,25H,9-10H2,1H3", "smiles": "CONCC(O)(Cn1cncn1)c2ccc(Oc3ccc(Cl)cc3)cc2Cl"}, {"compound_id": 2125758, "pref_name": "ALVOCIDIB HYDROCHLORIDE", "inchikey": "LGMSNQNWOCSPIK-LWHGMNCYSA-N", "inchi": "InChI=1S/C21H20ClNO5.ClH/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1H/t12-,17+;/m0./s1", "smiles": "CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.Cl"}, {"compound_id": 3201610, "pref_name": "TRIVERTAL", "inchikey": "CYGGTUUCLIFNIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-8-5-3-4-6-9(8,2)7-10/h3,5,7-8H,4,6H2,1-2H3", "smiles": "CC1C=CCCC1(C)C=O"}, {"compound_id": 3203089, "pref_name": "DICHLOROISOBUTYLALUMINIUM", "inchikey": "NMVXHZSPDTXJSJ-UHFFFAOYSA-L", "inchi": "InChI=1/C4H9.Al.2ClH/c1-4(2)3;;;/h4H,1H2,2-3H3;;2*1H/q;+2;;/p-2/rC4H9AlCl2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3", "smiles": "CC(C)C[Al](Cl)Cl"}, {"compound_id": 3434887, "pref_name": "N-CYCLOPENTYL,TRANS-CINNAMAMIDE", "inchikey": "PHBMWWQRXLSNDW-ZHACJKMWSA-N", "inchi": "InChI=1S/C14H17NO/c16-14(15-13-8-4-5-9-13)11-10-12-6-2-1-3-7-12/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,15,16)/b11-10+", "smiles": "O=C(NC1CCCC1)\\C=C\\c2ccccc2"}, {"compound_id": 3253689, "pref_name": "PROPYL-2-MERCAPTOPROPIONATE", "inchikey": "SZNSBSIVODFXBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2S/c1-3-4-8-6(7)5(2)9/h5,9H,3-4H2,1-2H3", "smiles": "CCCOC(=O)C(C)S"}, {"compound_id": 3457914, "pref_name": "4-(3-(BENZOFURAN-2-YL)-1-(4-METHOXYPHENYL)-3-OXOPROPYLAMINO)BENZOIC ACID", "inchikey": "ZJWVEOGRBSEPNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21NO5/c1-30-20-12-8-16(9-13-20)21(26-19-10-6-17(7-11-19)25(28)29)15-22(27)24-14-18-4-2-3-5-23(18)31-24/h2-14,21,26H,15H2,1H3,(H,28,29)", "smiles": "COc1ccc(cc1)C(CC(=O)c2oc3ccccc3c2)Nc4ccc(cc4)C(=O)O"}, {"compound_id": 3261860, "pref_name": "2-PENTYLFURAN", "inchikey": "YVBAUDVGOFCUSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3", "smiles": "CCCCCc1occc1"}, {"compound_id": 3446272, "pref_name": "2-(4-(2-AMINO-6-(2-METHOXYPHENYL)PYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE5,5-DIOXIDE", "inchikey": "MDHKQOCYHLUZME-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N6O3S/c1-17-27-26(21-9-5-7-11-25(21)38(35,36)33(27)2)32-34(17)19-14-12-18(13-15-19)22-16-23(31-28(29)30-22)20-8-4-6-10-24(20)37-3/h4-16H,1-3H3,(H2,29,30,31)", "smiles": "COc1ccccc1c2cc(nc(N)n2)c3ccc(cc3)n4nc5c6ccccc6S(=O)(=O)N(C)c5c4C"}, {"compound_id": 3459170, "pref_name": "3,4,5-TRIS(4-CHLOROPHENYL)-4,5-DIHYDRO-1,2,4-OXADIAZOLE", "inchikey": "TZWTZMUIQXYWPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13Cl3N2O/c21-15-5-1-13(2-6-15)19-24-26-20(14-3-7-16(22)8-4-14)25(19)18-11-9-17(23)10-12-18/h1-12,20H", "smiles": "Clc1ccc(cc1)C2ON=C(N2c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3231022, "pref_name": "DISODIUM 2-[4-[[4-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]PHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENE-1,4-DISULPHONATE", "inchikey": "NGHBKVPQCGDWEU-UHFFFAOYSA-L", "inchi": "InChI=1/C20H14ClF2N7O7S2.2Na/c1-9-16(19(31)30(29-9)13-8-12(38(32,33)34)6-7-14(13)39(35,36)37)28-27-11-4-2-10(3-5-11)24-18-15(21)17(22)25-20(23)26-18;;/h2-8,16H,1H3,(H,24,25,26)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=C2)NC=3N=C(F)N=C(F)C3Cl)C4=CC(=CC=C4S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3261382, "pref_name": "P-(3,4-DIHYDRO-2,2,4-TRIMETHYL-2H-1-BENZOPYRAN-4-YL)PHENOL", "inchikey": "KXYDGGNWZUHESZ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20O2/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)20-17/h4-11,19H,12H2,1-3H3", "smiles": "OC1=CC=C(C=C1)C2(C=3C=CC=CC3OC(C)(C)C2)C"}, {"compound_id": 3204742, "pref_name": "TEUCRIN G", "inchikey": "RXCXIMNHJACJBR-WJNVTSDDSA-N", "smiles": "C[C@@H]1C[C@H]([C@@]23COC(=O)[C@@]2([C@@H]4[C@@H](O4)C[C@@H]3[C@@]15C[C@H](OC5=O)C6=COC=C6)O)O"}, {"compound_id": 3210121, "pref_name": "HYDROGENATED METHYL ABIETATE", "inchikey": "MARRJGBPDCCAEK-HSLMUJISSA-N", "inchi": "InChI=1S/C21H34O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h13-14,16-18H,6-12H2,1-5H3/t16?,17-,18+,20+,21+/m0/s1", "smiles": "COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3CC[C@@H]12)C(C)C"}, {"compound_id": 3196712, "pref_name": "5-(3',4'-DIHYDROXYPHENYL)-GAMMA-VALEROLACTONE-4'-O-METHYL-3'-O-GLUCURONIDE", "inchikey": "VZGJAVFCUBLIJF-ZOQSEFCISA-N", "inchi": "InChI=1S/C18H22O10/c1-25-10-4-2-8(6-9-3-5-12(19)26-9)7-11(10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h2,4,7,9,13-16,18,20-22H,3,5-6H2,1H3,(H,23,24)/t9?,13-,14-,15+,16-,18+/m1/s1", "smiles": "COc1ccc(CC2CCC(=O)O2)cc1O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3210934, "pref_name": "4-HYDROXYDULOXETINE", "inchikey": "DRRXQCXSBONKPD-KRWDZBQOSA-N", "inchi": "InChI=1S/C18H19NO2S/c1-19-11-10-17(18-7-4-12-22-18)21-16-9-8-15(20)13-5-2-3-6-14(13)16/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1", "smiles": "CNCC[C@@H](c1cccs1)Oc1ccc(c2ccccc12)O"}, {"compound_id": 3257361, "pref_name": "DIFENZOQUAT", "inchikey": "LBGPXIPGGRQBJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1", "smiles": "Cn1c(cc(-c2ccccc2)[n+]1C)-c1ccccc1"}, {"compound_id": 3212319, "pref_name": "4-AMINO-5-HYDROXY-3,6-BIS[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULFONIC ACID", "inchikey": "XYBCAFJZVSKKOH-WOXNDJTMSA-N", "inchi": "InChI=1S/C26H25N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,29H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/b30-28+,31-25-", "smiles": "Nc1c(N=Nc2ccc(cc2)S(=O)(=O)CCOS(O)(=O)=O)c(cc2C=C(C(=NNc3ccc(cc3)S(=O)(=O)CCOS(O)(=O)=O)C(=O)c12)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3450270, "pref_name": "4-(3,5-DICHLOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "FOPYCNZISYDITF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2NO/c15-11-5-10(6-12(16)7-11)14-13-4-2-1-3-9(13)8-18-17-14/h1-7H,8H2", "smiles": "Clc1cc(Cl)cc(c1)C2=NOCc3ccccc23"}, {"compound_id": 3204265, "pref_name": "4-(1H,1H,2H,2H-PERFLUORODECYLTHIO)PHENOL", "inchikey": "HNEIKMUHLLYTLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9F17OS/c17-9(18,5-6-35-8-3-1-7(34)2-4-8)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4,34H,5-6H2", "smiles": "OC1=CC=C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3428485, "pref_name": "2',4',6-TRIHYDROXYCHALCONE", "inchikey": "LOYXTWZXLWHMBX-VOTSOKGWSA-N", "inchi": "InChI=1S/C15H12O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-9,16,18-19H/b7-6+", "smiles": "Oc1cc(O)c(C(=O)\\C=C\\c2ccccc2)c(O)c1"}, {"compound_id": 3225846, "pref_name": "CHLORAZODIN", "inchikey": "PMPQRINMBYHVSP-UHFFFAOYSA-N", "inchi": "InChI=1/C2H4Cl2N6/c3-7-1(5)9-10-2(6)8-4/h(H2,5,7)(H2,6,8)", "smiles": "ClN=C(N=NC(=NCl)N)N"}, {"compound_id": 3215061, "pref_name": "AMINES, TALLOW, 8+4 EO (R=H)", "inchikey": "IGHKNNBQSRRLKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51NO12/c26-3-7-30-11-15-32-13-9-28-5-1-25-2-6-29-10-14-33-17-19-35-21-23-37-24-22-36-20-18-34-16-12-31-8-4-27/h25-27H,1-24H2", "smiles": "OCCOCCOCCOCCNCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3211874, "pref_name": "NORISOCORYDINE", "inchikey": "OHDQLTAYHMLRBA-LBPRGKRZSA-N", "inchi": "InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)19(24-3)17(15)16(10)18(13)21/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m0/s1", "smiles": "COC1=C(O)C2=C(C[C@@H]3NCCC4=CC(OC)=C(OC)C2=C34)C=C1"}, {"compound_id": 3446025, "pref_name": "2-(2-(2,4-DIOXOTHIAZOLIDIN-3-YL)ACETAMIDO)BENZAMIDE", "inchikey": "MBPATAVHALQDCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O4S/c13-11(18)7-3-1-2-4-8(7)14-9(16)5-15-10(17)6-20-12(15)19/h1-4H,5-6H2,(H2,13,18)(H,14,16)", "smiles": "NC(=O)c1ccccc1NC(=O)CN2C(=O)CSC2=O"}, {"compound_id": 3455591, "pref_name": "2-CHLORO-N-(2-METHOXYETHYL)-N-(2-METHYL-1-(THIOPHEN-2-YL)PROP-1-ENYL)ACETAMIDE", "inchikey": "MLNRMZLTEYBFKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO2S/c1-10(2)13(11-5-4-8-18-11)15(6-7-17-3)12(16)9-14/h4-5,8H,6-7,9H2,1-3H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1cccs1"}, {"compound_id": 3451687, "pref_name": "3-CHLORO-4-(2-MERCAPTOQUINOLIN-3-YL)-1-(4-NITROPHENYL)AZETIDIN-2-ONE", "inchikey": "DWAVMDSJIRPCPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3O3S/c19-15-16(13-9-10-3-1-2-4-14(10)20-17(13)26)21(18(15)23)11-5-7-12(8-6-11)22(24)25/h1-9,15-16H,(H,20,26)", "smiles": "[O-][N+](=O)c1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3225946, "pref_name": "1,4-DIIODOBENZENE", "inchikey": "LFMWZTSOMGDDJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4I2/c7-5-1-2-6(8)4-3-5/h1-4H", "smiles": "Ic1ccc(I)cc1"}, {"compound_id": 3435065, "pref_name": "N-(4-CHLOROPHENYL)-2-HYDROXYCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "FMMDPZFBJMVFGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClNO3S/c13-9-5-7-10(8-6-9)14-18(16,17)12-4-2-1-3-11(12)15/h5-8,11-12,14-15H,1-4H2", "smiles": "OC1CCCCC1S(=O)(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3451751, "pref_name": "N-(2-CHLOROPHENYL)-6-METHYL-2-OXO-4-P-TOLYL-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "UWAJVFXNEAYHMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O2/c1-11-7-9-13(10-8-11)17-16(12(2)21-19(25)23-17)18(24)22-15-6-4-3-5-14(15)20/h3-10,17H,1-2H3,(H,22,24)(H2,21,23,25)", "smiles": "CC1=C(C(NC(=O)N1)c2ccc(C)cc2)C(=O)Nc3ccccc3Cl"}, {"compound_id": 3219555, "pref_name": "1,3-PROPANEDIOL", "inchikey": "YPFDHNVEDLHUCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2", "smiles": "OCCCO"}, {"compound_id": 3429239, "pref_name": "4-NAPHTHALEN-2-YL-5-PIPERIDIN-4-YL-ISOXAZOL-3-OL ", "inchikey": "PWDALQSYHZMANN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O2/c21-18-16(17(22-20-18)13-7-9-19-10-8-13)15-6-5-12-3-1-2-4-14(12)11-15/h1-6,11,13,19H,7-10H2,(H,20,21)", "smiles": "Oc1noc(C2CCNCC2)c1c3ccc4ccccc4c3"}, {"compound_id": 3240772, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 4 EO", "inchikey": "VWIYPKJICBZUEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-30-17-19-32-21-22-33-20-18-31-16-14-26(29)34-24-25(28)23-27/h25,27-28H,2-24H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3451892, "pref_name": "OCTYLOXYMETHYL-4-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "UYPCDRBXNGQBLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O2.ClH/c1-2-3-4-5-6-7-12-19-14-17-10-8-15(9-11-17)13-16-18;/h8-11,13H,2-7,12,14H2,1H3;1H", "smiles": "[Cl-].CCCCCCCCOC[n+]1ccc(\\C=N\\O)cc1"}, {"compound_id": 3460880, "pref_name": "(E)-3-(4-METHYL-2-NITROPHENYL)ACRYLALDEHYDE", "inchikey": "RMPRXTAPZWILFG-NSCUHMNNSA-N", "inchi": "InChI=1S/C10H9NO3/c1-8-4-5-9(3-2-6-12)10(7-8)11(13)14/h2-7H,1H3/b3-2+", "smiles": "Cc1ccc(\\C=C\\C=O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3253706, "pref_name": "<U+03B3>-(1-METHYLETHOXY)BENZENEBUTYRONITRILE", "inchikey": "KBAUUAZQHABMLG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17NO/c1-11(2)15-13(9-6-10-14)12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9H2,1-2H3", "smiles": "N#CCCC(OC(C)C)C=1C=CC=CC1"}, {"compound_id": 3194579, "pref_name": "PAFENOLOL", "inchikey": "PKWZWSXSCKVUJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31N3O3/c1-13(2)20-11-16(22)12-24-17-7-5-15(6-8-17)9-10-19-18(23)21-14(3)4/h5-8,13-14,16,20,22H,9-12H2,1-4H3,(H2,19,21,23)", "smiles": "CC(C)NCC(O)COc1ccc(CCNC(=O)NC(C)C)cc1"}, {"compound_id": 3459186, "pref_name": "4-(1H-INDOLE-2-CARBONYL)-1-PYRIDIN-3-YLMETHYLPIPERAZINE-2,6-DIONE", "inchikey": "UMFYCKAZUIFMAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O3/c24-17-11-22(12-18(25)23(17)10-13-4-3-7-20-9-13)19(26)16-8-14-5-1-2-6-15(14)21-16/h1-9,21H,10-12H2", "smiles": "O=C(N1CC(=O)N(Cc2cccnc2)C(=O)C1)c3cc4ccccc4[nH]3"}, {"compound_id": 3451992, "pref_name": "4-(5-METHYL-2-PHENYL-1H-INDOL-3-YL)-6-(4-METHYLPHENYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-3-AMINE", "inchikey": "LJCWGUGIROCSGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23N5/c1-16-8-11-18(12-9-16)23-15-21(25-27(29)32-33-28(25)31-23)24-20-14-17(2)10-13-22(20)30-26(24)19-6-4-3-5-7-19/h3-15,30H,1-2H3,(H3,29,31,32,33)", "smiles": "Cc1ccc(cc1)c2cc(c3c([nH]c4ccc(C)cc34)c5ccccc5)c6c(N)n[nH]c6n2"}, {"compound_id": 3241120, "pref_name": "[1,1'-BIPHENYL]-2,2',4,4'-TETROL", "inchikey": "CFGDTWRKBRQUFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6,13-16H", "smiles": "Oc1cc(O)c(cc1)c1c(O)cc(O)cc1"}, {"compound_id": 3251789, "pref_name": "2,2-BIS(4,4-DI-TERT-BUTYLDIOXYCYCLOHEXYL)PROPANE", "inchikey": "ZHKCHSNXUCRFSM-UHFFFAOYSA-N", "inchi": "InChI=1/C31H60O8/c1-25(2,3)32-36-30(37-33-26(4,5)6)19-15-23(16-20-30)29(13,14)24-17-21-31(22-18-24,38-34-27(7,8)9)39-35-28(10,11)12/h23-24H,15-22H2,1-14H3", "smiles": "O(OC(C)(C)C)C1(OOC(C)(C)C)CCC(CC1)C(C)(C)C2CCC(OOC(C)(C)C)(OOC(C)(C)C)CC2"}, {"compound_id": 3439194, "pref_name": "2-((4-(4-(2-(1H-TETRAZOL-5-YL)BENZAMIDO)BENZYL)-5-BUTYL-4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL)BENZOIC ACID", "inchikey": "USIFVANTNLTPFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N8O3S/c1-2-3-12-25-31-34-29(41-18-20-8-4-5-9-22(20)28(39)40)37(25)17-19-13-15-21(16-14-19)30-27(38)24-11-7-6-10-23(24)26-32-35-36-33-26/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,38)(H,39,40)(H,32,33,35,36)", "smiles": "CCCCc1nnc(SCc2ccccc2C(=O)O)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3449333, "pref_name": "HEXYL 3,5-DIHYDROXYBENZOATE", "inchikey": "MRHOQBCRNPQAPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O4/c1-2-3-4-5-6-17-13(16)10-7-11(14)9-12(15)8-10/h7-9,14-15H,2-6H2,1H3", "smiles": "CCCCCCOC(=O)c1cc(O)cc(O)c1"}, {"compound_id": 3194371, "pref_name": "SODIUM 2-HYDROXY-3-[(4-HYDROXY-2-BUTYNYL)OXY]PROPANESULPHONATE", "inchikey": "QDUJXKVJIOXKCL-UHFFFAOYSA-M", "inchi": "InChI=1/C7H12O6S.Na/c8-3-1-2-4-13-5-7(9)6-14(10,11)12;/h7-9H,3-6H2,(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CC(O)COCC#CCO"}, {"compound_id": 3221908, "pref_name": "CHLOROACETYL CHLORIDE", "inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2", "smiles": "ClCC(Cl)=O"}, {"compound_id": 3443877, "pref_name": "4-(4-DIMETHYLAMINO)PHENYL-1,2-DIHYDRO-6-(4-HYDROXY-5-ISOPROPYL-2-METHYL PHENYL)-2-OXOPYRIDINE-3-CARBONITRILE", "inchikey": "LCGZFFWRYFZKSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N3O2/c1-14(2)18-11-19(15(3)10-23(18)28)22-12-20(21(13-25)24(29)26-22)16-6-8-17(9-7-16)27(4)5/h6-12,14,28H,1-5H3,(H,26,29)", "smiles": "CC(C)c1cc(C2=CC(=C(C#N)C(=O)N2)c3ccc(cc3)N(C)C)c(C)cc1O"}, {"compound_id": 3233939, "pref_name": "BENZENEPROPANOIC ACID, 3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXY-, 1,6-HEXANEDIYL ESTER", "inchikey": "ZVVFVKJZNVSANF-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H62O6/c1-37(2,3)29-23-27(24-30(35(29)43)38(4,5)6)17-19-33(41)45-21-15-13-14-16-22-46-34(42)20-18-28-25-31(39(7,8)9)36(44)32(26-28)40(10,11)12/h23-26,43-44H,13-22H2,1-12H3", "smiles": "CC(C)(C)c1cc(CCC(=O)OCCCCCCOC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C"}, {"compound_id": 3430000, "pref_name": "1-PHENETHYL-3-(4-TRIFLUOROMETHYL-THIAZOL-2-YL)-THIOUREA ", "inchikey": "PIOSJSRPZNUBFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F3N3S2/c14-13(15,16)10-8-21-12(18-10)19-11(20)17-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,17,18,19,20)", "smiles": "FC(F)(F)c1csc(NC(=S)NCCc2ccccc2)n1"}, {"compound_id": 3242060, "pref_name": "HEXASODIUM 2,2'-[VINYLENEBIS[(3-SULPHONATO-4,1-PHENYLENE)IMINO[6-[(3-AMINO-3-OXOPROPYL)(2-HYDROXYETHYL)AMINO]-1,3,5-TRIAZINE-4,2-DIYL]IMINO]]BIS(BENZENE-1,4-DISULPHONATE)", "inchikey": "DFOOFEADZULDJZ-OWOJBTEDSA-N", "inchi": "InChI=1S/C42H46N14O22S6/c43-35(59)11-13-55(15-17-57)41-51-37(49-39(53-41)47-29-21-27(79(61,62)63)7-9-31(29)81(67,68)69)45-25-5-3-23(33(19-25)83(73,74)75)1-2-24-4-6-26(20-34(24)84(76,77)78)46-38-50-40(54-42(52-38)56(16-18-58)14-12-36(44)60)48-30-22-28(80(64,65)66)8-10-32(30)82(70,71)72/h1-10,19-22,57-58H,11-18H2,(H2,43,59)(H2,44,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b2-1+", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].NC(=O)CCN(CCO)c1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5cc(ccc5[S]([O-])(=O)=O)[S]([O-])(=O)=O)nc(n4)N(CCO)CCC(N)=O)cc3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O)nc(Nc6cc(ccc6[S]([O-])(=O)=O)[S]([O-])(=O)=O)n1"}, {"compound_id": 3438319, "pref_name": "3-ACETYL-5-(4-FLUOROPHENYL)-2-(4-METHOXYPHENYL)-2,3-DIHYDRO-1,3,4-OXADIAZOLE", "inchikey": "DYIPMQCHPIMEQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15FN2O3/c1-11(21)20-17(13-5-9-15(22-2)10-6-13)23-16(19-20)12-3-7-14(18)8-4-12/h3-10,17H,1-2H3", "smiles": "COc1ccc(cc1)C2OC(=NN2C(=O)C)c3ccc(F)cc3"}, {"compound_id": 3234477, "pref_name": "ETHANESULFONIC ACID, 2-[(2-AMINO-2-OXOETHYL)AMINO]-", "inchikey": "DBXNUXBLKRLWFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)", "smiles": "NC(=O)CNCCS(=O)(=O)O"}, {"compound_id": 3229531, "pref_name": "BENZENE, 1-IODO-2-NITRO-", "inchikey": "JXMZUNPWVXQADG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4INO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1c(I)cccc1"}, {"compound_id": 3215409, "pref_name": "2-(BROMOMETHYL)-2,3-DIHYDRO-5-METHOXYBENZOFURAN", "inchikey": "OJTFMQIEFYRCRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11BrO2/c1-12-8-2-3-10-7(4-8)5-9(6-11)13-10/h2-4,9H,5-6H2,1H3", "smiles": "BrCC1OC2=CC=C(OC)C=C2C1"}, {"compound_id": 3232070, "pref_name": "2',4'-DICHLOROPROPIOPHENONE", "inchikey": "FBMTWRZQBRHOPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2O/c1-2-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3", "smiles": "CCC(=O)c1ccc(Cl)cc1Cl"}, {"compound_id": 3247068, "pref_name": "TRICHLOROHEXYLSILANE", "inchikey": "LFXJGGDONSCPOF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13Cl3Si/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3", "smiles": "Cl[Si](Cl)(Cl)CCCCCC"}, {"compound_id": 3231145, "pref_name": "1,4-BENZENEDIOL, 2-(1,1,3,3-TETRAMETHYLBUTYL)-", "inchikey": "RDMIJQCFPQDYQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-13(2,3)9-14(4,5)11-8-10(15)6-7-12(11)16/h6-8,15-16H,9H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1c(O)ccc(O)c1"}, {"compound_id": 2127759, "pref_name": "PF-00446687", "inchikey": "WHPJOAUPIZDJNX-AGGGUQDCSA-N", "inchi": "InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1", "smiles": "C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1"}, {"compound_id": 3254909, "pref_name": "D-RIBOSE", "inchikey": "HMFHBZSHGGEWLO-SOOFDHNKSA-N", "inchi": "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1", "smiles": "C(C1C(C(C(O1)O)O)O)O"}, {"compound_id": 3233927, "pref_name": "2-CHLOROQUINOXALINE", "inchikey": "BYHVGQHIAFURIL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5ClN2/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H", "smiles": "ClC1=NC2=CC=CC=C2N=C1"}, {"compound_id": 3454816, "pref_name": "N-ETHYL-5,5-DIMETHYL-1,3-DINITRO-5,6,7,8-TETRAHYDRONAPHTHALEN-2-AMINE", "inchikey": "KORCEOUIQDTRDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O4/c1-4-15-12-11(16(18)19)8-10-9(13(12)17(20)21)6-5-7-14(10,2)3/h8,15H,4-7H2,1-3H3", "smiles": "CCNc1c(cc2c(CCCC2(C)C)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3437095, "pref_name": "2-(2,3-DIOXO-2,3-DIHYDRO-1H-INDOL-1-YL)-N-(2-METHYLPHENYL)ACETAMIDE", "inchikey": "CNXHJMUPFQGFGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O3/c1-11-6-2-4-8-13(11)18-15(20)10-19-14-9-5-3-7-12(14)16(21)17(19)22/h2-9H,10H2,1H3,(H,18,20)", "smiles": "Cc1ccccc1NC(=O)CN2C(=O)C(=O)c3ccccc23"}, {"compound_id": 3451472, "pref_name": "3,3,5-TRIMETHYL-1-(5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)CYCLOHEXANOL", "inchikey": "DOHPLGDLSMWGJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4O/c1-11-8-15(2,3)10-16(21,9-11)14-18-13(19-20-14)12-4-6-17-7-5-12/h4-7,11,21H,8-10H2,1-3H3,(H,18,19,20)", "smiles": "CC1CC(C)(C)CC(O)(C1)c2nnc([nH]2)c3ccncc3"}, {"compound_id": 3449921, "pref_name": "RAC-(E)-2-(2-((BENZYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "QEKLRVVJFNRHRT-UDWIEESQSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-19-18(21)17(22-2)16-11-7-6-10-15(16)13-23-20-12-14-8-4-3-5-9-14/h3-12,17H,13H2,1-2H3,(H,19,21)/b20-12+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C\\c2ccccc2"}, {"compound_id": 3259366, "pref_name": "4-IODO-2-NITROTOLUENE", "inchikey": "QLMRDNPXYNJQMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6INO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3", "smiles": "Cc1ccc(I)cc1[N+](=O)[O-]"}, {"compound_id": 3227665, "pref_name": "7-HYDROXY-2-OXO-N-PHENYL-2H-1-BENZOPYRAN-3-CARBOXAMIDE", "inchikey": "BSNFVFFEEGERCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11NO4/c18-12-7-6-10-8-13(16(20)21-14(10)9-12)15(19)17-11-4-2-1-3-5-11/h1-9,18H,(H,17,19)", "smiles": "Oc1ccc2cc(C(=O)Nc3ccccc3)c(=O)oc2c1"}, {"compound_id": 3236750, "pref_name": "(2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-7-YL)METHYL 2-HYDROXY-2-(1-METHOXYETHYL)-3-METHYLBUTANOATE (HELEURINE)", "inchikey": "AORFDVNAPHMKAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27NO4/c1-11(2)16(19,12(3)20-4)15(18)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3", "smiles": "C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)OC"}, {"compound_id": 3224322, "pref_name": "2-((3-(4-HYDROXYPHENYL)PROPANOYLAMINO)BENZOIC ACID", "inchikey": "DLFOKZQWYFNKCL-UHFFFAOYSA-N", "smiles": "OC1=CC=C(C=C1)CCC(=O)NC1=C(C(=O)O)C=CC=C1"}, {"compound_id": 3195840, "pref_name": "N-[4-[[2-HYDROXY-4-(2-OXO-1-PYRROLIDINYL)PHENYL]AZO]PHENYL]ACETAMIDE", "inchikey": "NAMNMCZAYCXRSK-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18N4O3/c1-12(23)19-13-4-6-14(7-5-13)20-21-16-9-8-15(11-17(16)24)22-10-2-3-18(22)25/h4-9,11,24H,2-3,10H2,1H3,(H,19,23)", "smiles": "O=C(NC1=CC=C(N=NC2=CC=C(C=C2O)N3C(=O)CCC3)C=C1)C"}, {"compound_id": 3199848, "pref_name": "PENTASODIUM 4,4'-[(3-SULPHONATO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[3-AMINONAPHTHALENE-2,7-DISULPHONATE]", "inchikey": "RBDJQFKUZPMOFH-UHFFFAOYSA-I", "inchi": "InChI=1/C32H24N6O15S5.5Na/c33-29-27(57(48,49)50)14-18-11-21(54(39,40)41)6-8-23(18)31(29)37-35-20-4-1-16(2-5-20)17-3-10-25(26(13-17)56(45,46)47)36-38-32-24-9-7-22(55(42,43)44)12-19(24)15-28(30(32)34)58(51,52)53;;;;;/h1-15H,33-34H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(N)C2N=NC3=CC=C(C=C3)C4=CC=C(N=NC=5C(N)=C(C=C6C=C(C=CC65)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3260984, "pref_name": "CEFPROZIL", "inchikey": "WDLWHQDACQUCJR-PBFPGSCMSA-N", "inchi": "InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1", "smiles": "[H][C@]12SCC(C=CC)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O"}, {"compound_id": 3255405, "pref_name": "2-(3-SULPHOPROPYL)ISOQUINOLINIUM HYDROXIDE", "inchikey": "ZMEIEJHEHPRCGT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13NO3S.H2O/c14-17(15,16)9-3-7-13-8-6-11-4-1-2-5-12(11)10-13;/h1-2,4-6,8,10H,3,7,9H2;1H2", "smiles": "[OH-].O=S(=O)(O)CCC[N+]=1C=CC=2C=CC=CC2C1"}, {"compound_id": 3214147, "pref_name": "PARATHION", "inchikey": "LCCNCVORNKJIRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3", "smiles": "S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC"}, {"compound_id": 3428454, "pref_name": "4-{2-BUTYL-5-[3-(3-METHYL-BUTYL)-2,5-DIOXO-IMIDAZOLIDIN-(4E)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID ", "inchikey": "XDEYLPDDRSQZQP-DEDYPNTBSA-N", "inchi": "InChI=1S/C24H30N4O4/c1-4-5-6-21-25-14-19(28(21)15-17-7-9-18(10-8-17)23(30)31)13-20-22(29)26-24(32)27(20)12-11-16(2)3/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,30,31)(H,26,29,32)/b20-13+", "smiles": "CCCCc1ncc(\\C=C/2\\N(CCC(C)C)C(=O)NC2=O)n1Cc3ccc(cc3)C(=O)O"}, {"compound_id": 3453699, "pref_name": "METHYL 3-METHOXY-2-(2-((1-METHYL-3-(4-PHENOXYPHENYL)-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "ZHRQHUJZEOSKEE-NCELDCMTSA-N", "inchi": "InChI=1S/C28H26N2O5/c1-30-27(34-18-21-9-7-8-12-24(21)25(19-32-2)28(31)33-3)17-26(29-30)20-13-15-23(16-14-20)35-22-10-5-4-6-11-22/h4-17,19H,18H2,1-3H3/b25-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(Oc4ccccc4)cc3"}, {"compound_id": 3203845, "pref_name": "C17 FATTY ACID METHYL ESTER SULPHONATE", "inchikey": "KKUULJBGAYPZIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(21)25-2)26(22,23)24/h19H,3-18H2,1-2H3,(H,22,23,24)", "smiles": "O=C(OC)C(S(=O)(O)=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3437769, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(1,3-BENZODIOXOL-6-YL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "QOVQSZSXEGKYCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O11S/c1-3-32-23(27)21-19(13-5-7-15-17(9-13)36-11-34-15)26(25-29)20(22(38(21,30)31)24(28)33-4-2)14-6-8-16-18(10-14)37-12-35-16/h5-10,19-22H,3-4,11-12H2,1-2H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2ccc3OCOc3c2)c4ccc5OCOc5c4"}, {"compound_id": 3262403, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-DIAMINO-2-NITRO-", "inchikey": "RPAUNJMPBLFVQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9N3O4/c15-8-5-9(17(20)21)12(16)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,15-16H2", "smiles": "Nc1cc(c(N)c2c1C(=O)c1c(cccc1)C2=O)[N+](=O)[O-]"}, {"compound_id": 3456074, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-(P-TOLYLOXY)PHENYL)ACETAMIDE", "inchikey": "HSQOMBPMLGKPEJ-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-12-8-10-13(11-9-12)22-15-7-5-4-6-14(15)16(19-21-3)17(20)18-2/h4-11H,1-3H3,(H,18,20)/b19-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccc(C)cc2"}, {"compound_id": 3223699, "pref_name": "(R*,R*)-(\u00b1)-A-(1-AMINOETHYL)BENZYL ALCOHOL HYDROCHLORIDE", "inchikey": "GEXXKSRVDUNDLK-RKDXNWHRSA-N", "inchi": "InChI=1S/C9H15NO/c1-8(10)7-9(11)5-3-2-4-6-9/h2-5,8,11H,6-7,10H2,1H3/t8-,9-/m1/s1", "smiles": "[Cl-].C[C@@H](N)C[C@]1(O)CC=CC=C1.[H+]"}, {"compound_id": 3262282, "pref_name": "SILIDIANIN", "inchikey": "CYGIJEJDYJOUAN-UHFFFAOYSA-N", "inchi": "InChI=1/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3", "smiles": "O=C1C=2C(O)=CC(O)=CC2OC(C3=CC4C(=O)C5(O)OCC(C4C6=CC=C(O)C(OC)=C6)C35)C1O"}, {"compound_id": 3440226, "pref_name": "STAGONOLIDE G", "inchikey": "YTPQADMIIIZGDS-UJNGWYBVSA-N", "inchi": "InChI=1S/C10H16O4/c1-7-9(12)4-2-3-8(11)5-6-10(13)14-7/h2,4,7-9,11-12H,3,5-6H2,1H3/b4-2-/t7-,8-,9-/m1/s1", "smiles": "C[C@H]1OC(=O)CC[C@H](O)C\\C=C/[C@H]1O"}, {"compound_id": 3206050, "pref_name": "6-(3,6-DICHLOROPYRIDAZINE-4-CARBOXAMIDO)-4-HYDROXY-3-[(P-SULPHOPHENYL)AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "QEGZDILPMJSNCK-UHFFFAOYSA-N", "inchi": "InChI=1/C21H13Cl2N5O8S2/c22-17-9-15(20(23)28-26-17)21(30)24-12-2-1-10-7-16(38(34,35)36)18(19(29)14(10)8-12)27-25-11-3-5-13(6-4-11)37(31,32)33/h1-9,29H,(H,24,30)(H,31,32,33)(H,34,35,36)", "smiles": "O=C(NC=1C=CC2=CC(=C(N=NC3=CC=C(C=C3)S(=O)(=O)O)C(O)=C2C1)S(=O)(=O)O)C4=CC(Cl)=NN=C4Cl"}, {"compound_id": 3203437, "pref_name": "ACETALDEHYDE, (METHYLTHIO)-", "inchikey": "NCNSBFDGXBKAKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3", "smiles": "CSCC=O"}, {"compound_id": 3239007, "pref_name": "TRISODIUM 4-(ACETYLAMINO)-6-[[5-[(2-BROMO-1-OXOALLYL)AMINO]-2-SULPHONATOPHENYL]AZO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONATE", "inchikey": "DWWWWJFNJPTPOC-UHFFFAOYSA-K", "inchi": "InChI=1/C21H17BrN4O12S3.3Na/c1-9(22)21(29)24-11-3-5-16(40(33,34)35)14(7-11)25-26-19-17(41(36,37)38)8-12-15(39(30,31)32)6-4-13(23-10(2)27)18(12)20(19)28;;;/h3-8,28H,1H2,2H3,(H,23,27)(H,24,29)(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(C(N=NC2=C(O)C=3C(=CC=C(C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C)=C1)S(=O)(=O)[O-])C(Br)=C"}, {"compound_id": 3233664, "pref_name": "DISODIUM 7-[(4-CHLORO-6-METHOXY-1,3,5-TRIAZIN-2-YL)METHYLAMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "GFADAFOBDDOICY-UHFFFAOYSA-L", "inchi": "InChI=1/C22H19ClN6O9S2.2Na/c1-29(21-24-20(23)25-22(26-21)38-3)12-4-6-14-11(8-12)9-17(40(34,35)36)18(19(14)30)28-27-15-7-5-13(37-2)10-16(15)39(31,32)33;;/h4-10,30H,1-3H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(OC)=CC=C1N=NC2=C(O)C3=CC=C(C=C3C=C2S(=O)(=O)[O-])N(C=4N=C(Cl)N=C(N4)OC)C"}, {"compound_id": 3433067, "pref_name": "N-(4-(5-TERT-BUTYLISOXAZOL-3-YL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "XTBDYCVMUOETNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F2N3O3/c1-21(2,3)17-11-16(26-29-17)12-7-9-13(10-8-12)24-20(28)25-19(27)18-14(22)5-4-6-15(18)23/h4-11H,1-3H3,(H2,24,25,27,28)", "smiles": "CC(C)(C)c1onc(c1)c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2"}, {"compound_id": 3223693, "pref_name": "3-ALLYL-5-[2-CHLORO-4-(3-METHYLBENZOTHIAZOL-2(3H)-YLIDENE)BUT-2-ENYLIDENE]-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "GGZCNFWOKAWLEU-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15ClN2OS3/c1-3-10-21-17(22)15(25-18(21)23)11-12(19)8-9-16-20(2)13-6-4-5-7-14(13)24-16/h3-9,11H,1,10H2,2H3", "smiles": "O=C1C(SC(=S)N1CC=C)=CC(Cl)=CC=C2SC=3C=CC=CC3N2C"}, {"compound_id": 3200691, "pref_name": "DIETHYL (4-AMINO-3-CHLOROPHENYL)METHYLMALONATE", "inchikey": "AGTISSMCQXEKEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClNO4/c1-3-19-13(17)10(14(18)20-4-2)7-9-5-6-12(16)11(15)8-9/h5-6,8,10H,3-4,7,16H2,1-2H3", "smiles": "CCOC(=O)C(Cc1cc(Cl)c(N)cc1)C(=O)OCC"}, {"compound_id": 3241366, "pref_name": "ISORHOEADINE", "inchikey": "XRBIHOLQAKITPP-DYXWJJEUSA-N", "smiles": "CN1CCC2=CC3=C(C=C2[C@H]4[C@H]1C5=C([C@H](O4)OC)C6=C(C=C5)OCO6)OCO3"}, {"compound_id": 3452348, "pref_name": "2[4-METHOXYPHENYLIMINO]-5-(1H-PYRIDIN-2-YLMETHYLIDENE)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "WVZDHFRUUSGKQS-UVTDQMKNSA-N", "inchi": "InChI=1S/C16H13N3O2S/c1-21-13-7-5-11(6-8-13)18-16-19-15(20)14(22-16)10-12-4-2-3-9-17-12/h2-10H,1H3,(H,18,19,20)/b14-10-", "smiles": "COc1ccc(cc1)\\N=C\\2/NC(=O)\\C(=C\\c3ccccn3)\\S2"}, {"compound_id": 3245433, "pref_name": "ISOPROPYL DIPHENYL PHOSPHATE", "inchikey": "YDICVVYPXSZSFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3", "smiles": "CC(C)OP(=O)(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3433349, "pref_name": "8-CL-2-PR-D-DIBOA", "inchikey": "HHXMHPDCNKKZJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO3/c1-2-4-9-11(14)13(15)8-6-3-5-7(12)10(8)16-9/h3,5-6,9,15H,2,4H2,1H3", "smiles": "CCCC1Oc2c(Cl)cccc2N(O)C1=O"}, {"compound_id": 3227336, "pref_name": "SURFACTIN C", "inchikey": "NJGWOFRZMQRKHT-WGVNQGGSSA-N", "inchi": "InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1", "smiles": "CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O"}, {"compound_id": 3251147, "pref_name": "4-(4-METHYLPIPERIDYL)PYRIDINE", "inchikey": "FGWQRDGADJMULT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2/c1-10-4-8-13(9-5-10)11-2-6-12-7-3-11/h2-3,6-7,10H,4-5,8-9H2,1H3", "smiles": "CC1CCN(CC1)c2ccncc2"}, {"compound_id": 3448392, "pref_name": "S,S'-[2-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]BIS(ISOPROPYLDITHIOCARBAMATE)", "inchikey": "SYHXPPMHJZFFKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29N3S4/c1-10(2)15-13(18)20-8-12(7-17(5)6)9-21-14(19)16-11(3)4/h10-12H,7-9H2,1-6H3,(H,15,18)(H,16,19)", "smiles": "CC(C)NC(=S)SCC(CSC(=S)NC(C)C)CN(C)C"}, {"compound_id": 3251698, "pref_name": "MOBAM", "inchikey": "BOTUVXISJHKZKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2S/c1-11-10(12)13-8-3-2-4-9-7(8)5-6-14-9/h2-6H,1H3,(H,11,12)", "smiles": "CNC(=O)OC1=C2C=CSC2=CC=C1;CNC(=O)Oc1cccc2sccc12"}, {"compound_id": 3204753, "pref_name": "4-CHLOROBUTYL PHENYL ETHER", "inchikey": "JKXCPAVECBFBOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2", "smiles": "ClCCCCOc1ccccc1"}, {"compound_id": 3216274, "pref_name": "4-(2,2,3-TRIMETHYL-6-METHYLENECYCLOHEXYL)-3-BUTEN-2-ONE", "inchikey": "MVPDTCQYNRKWJA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11,13H,1,6-7H2,2-5H3", "smiles": "O=C(C=CC1C(=C)CCC(C)C1(C)C)C"}, {"compound_id": 3259887, "pref_name": "CYCLOHEXANEMETHANOL, 2,3,6-TRIMETHYL-, 1-ACETATE", "inchikey": "YHSAULCEFFMJLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-8-5-6-9(2)12(10(8)3)7-14-11(4)13/h8-10,12H,5-7H2,1-4H3", "smiles": "CC1CCC(C)C(COC(C)=O)C1C"}, {"compound_id": 3195121, "pref_name": "6-FLUORO-3,20-DIOXO-9,11-EPOXYPREGNA-1,4-DIENE-17,21-DIYL DIACETATE", "inchikey": "LNYMKQGFLVFMOI-MZBFGNMYSA-N", "inchi": "InChI=1S/C25H29FO7/c1-13(27)31-12-20(30)24(32-14(2)28)8-6-16-17-10-19(26)18-9-15(29)5-7-22(18,3)25(17)21(33-25)11-23(16,24)4/h5,7,9,16-17,19,21H,6,8,10-12H2,1-4H3/t16-,17-,19-,21+,22-,23-,24-,25?/m0/s1", "smiles": "CC(=O)OCC(=O)C1(CCC2C3CC(F)C4=CC(=O)C=CC4(C)C33OC3CC12C)OC(C)=O"}, {"compound_id": 3449041, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(PHENYLTHIO)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "GZMRRDNZFCDGDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N6O5S2/c1-30-15-12-16(31-2)23-19(22-15)24-20(27)25-33(28,29)18-17(32-13-8-4-3-5-9-13)21-14-10-6-7-11-26(14)18/h3-12H,1-2H3,(H2,22,23,24,25,27)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(Sc3ccccc3)nc4ccccn24)n1"}, {"compound_id": 3221058, "pref_name": "OCTABROMODIPHENYLETHANE (DPE-BR8)", "inchikey": "RNVTVTLCDSWTHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6Br8/c15-7-3-5(9(17)13(21)11(7)19)1-2-6-4-8(16)12(20)14(22)10(6)18/h3-4H,1-2H2", "smiles": "Brc1cc(CCc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br"}, {"compound_id": 3250730, "pref_name": "TRISODIUM 4-AMINO-3-[[4-[[4-[(2,4-DIAMINOPHENYL)AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "RSOOZRIHUZKOOE-UHFFFAOYSA-K", "inchi": "InChI=1/C34H28N10O10S3.3Na/c35-19-6-12-25(24(36)16-19)42-39-22-9-7-20(8-10-22)38-26-13-11-23(17-27(26)55(46,47)48)41-43-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)37)44-40-21-4-2-1-3-5-21;;;/h1-17,38,45H,35-37H2,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(NC4=CC=C(N=NC5=CC=C(N)C=C5N)C=C4)C(=C3)S(=O)(=O)[O-])C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]"}, {"compound_id": 3231978, "pref_name": "5-HYDROXYPENTYL ACRYLATE", "inchikey": "INRQKLGGIVSJRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-2-8(10)11-7-5-3-4-6-9/h2,9H,1,3-7H2", "smiles": "OCCCCCOC(=O)C=C"}, {"compound_id": 3222509, "pref_name": "N-PHENYL-1,1,3,3-TETRAMETHYLBUTYLNAPHTHALEN-1-AMINE", "inchikey": "WMLKTLDRCSEWQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N/c1-23(2,3)17-24(4,5)19-14-15-21-18(16-19)10-9-13-22(21)25-20-11-7-6-8-12-20/h6-16,25H,17H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1cc2c(cc1)c(Nc1ccccc1)ccc2"}, {"compound_id": 3196646, "pref_name": "METHYLLYCACONITINE", "inchikey": "XLTANAWLDBYGFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3", "smiles": "[H]C12CC3C([H])(C1OC)C(O)(CC2OC)C1(O)C(OC)C2([H])C33C(CCC2(COC(=O)C2=CC=CC=C2N2C(=O)CC(C)C2=O)CN(CC)C13[H])OC"}, {"compound_id": 3256906, "pref_name": "DISODIUM 2-[[2,4-DIHYDROXY-3-[(4-NITROPHENYL)AZO]-5-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]-5-NITROBENZENESULPHONATE", "inchikey": "RJFYJGUYXAAQGJ-UHFFFAOYSA-L", "inchi": "InChI=1/C24H16N8O12S2.2Na/c33-23-19(28-25-14-3-8-17(9-4-14)45(39,40)41)12-20(24(34)22(23)30-26-13-1-5-15(6-2-13)31(35)36)29-27-18-10-7-16(32(37)38)11-21(18)46(42,43)44;;/h1-12,33-34H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C=C(N=NC4=CC=C(C=C4S(=O)(=O)[O-])[N+](=O)[O-])C2O)C=C1"}, {"compound_id": 3227868, "pref_name": "HYDRALAZINE N-ACETYL", "inchikey": "YQUVBMKWVZWZED-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N4O/c1-7(15)12-14-10-9-5-3-2-4-8(9)6-11-13-10/h2-6H,1H3,(H,12,15)(H,13,14)", "smiles": "CC(=NNc1c2ccccc2cnn1)O"}, {"compound_id": 3225774, "pref_name": "1-DEOXY-1-NITRO-D-GALACTITOL", "inchikey": "HOFCJTOUEGMYBT-KCDKBNATSA-N", "inchi": "InChI=1/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2", "smiles": "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C[N+](=O)[O-]"}, {"compound_id": 3438352, "pref_name": "2-AMINO-6-(4-BROMOPHENYL)-4-(3-METHYL-1,5-DIPHENYL-1HPYRAZOL-4-YL)PYRIDINE-3-CARBONITRILE", "inchikey": "MIMSWPLKJGDYLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20BrN5/c1-18-26(23-16-25(32-28(31)24(23)17-30)19-12-14-21(29)15-13-19)27(20-8-4-2-5-9-20)34(33-18)22-10-6-3-7-11-22/h2-16H,1H3,(H2,31,32)", "smiles": "Cc1nn(c2ccccc2)c(c3ccccc3)c1c4cc(nc(N)c4C#N)c5ccc(Br)cc5"}, {"compound_id": 3261405, "pref_name": "2-METHYLHEPTANOIC ACID", "inchikey": "NKBWMBRPILTCRD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)", "smiles": "O=C(O)C(C)CCCCC"}, {"compound_id": 3456735, "pref_name": "(R)-6-CYANOMETHYLOXY-2,3-DIMETHOXYPHENANTHRO[9,10-B]INDOLIZIDINE", "inchikey": "ZDGNASNZJSBUHL-OAHLLOKOSA-N", "inchi": "InChI=1S/C24H24N2O3/c1-27-23-12-20-18-10-15-4-3-8-26(15)14-22(18)17-6-5-16(29-9-7-25)11-19(17)21(20)13-24(23)28-2/h5-6,11-13,15H,3-4,8-10,14H2,1-2H3/t15-/m1/s1", "smiles": "COc1cc2c3C[C@H]4CCCN4Cc3c5ccc(OCC#N)cc5c2cc1OC"}, {"compound_id": 3226097, "pref_name": "[2-[(CHLOROMETHYL)PHENYL]ETHYL]TRIETHOXYSILANE", "inchikey": "MHMMYIFFVCHQCY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H25ClO3Si/c1-4-17-20(18-5-2,19-6-3)12-11-14-9-7-8-10-15(14)13-16/h7-10H,4-6,11-13H2,1-3H3", "smiles": "ClCC=1C=CC=CC1CC[Si](OCC)(OCC)OCC"}, {"compound_id": 3454999, "pref_name": "3-CHLORO-N2-(4-CHLORO-2-METHYLPHENYL)-N1-ISOPROPYLPHTHALAMIDE", "inchikey": "KMGIXRHWMRTLTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N2O2/c1-10(2)21-17(23)13-5-4-6-14(20)16(13)18(24)22-15-8-7-12(19)9-11(15)3/h4-10H,1-3H3,(H,21,23)(H,22,24)", "smiles": "CC(C)NC(=O)c1cccc(Cl)c1C(=O)Nc2ccc(Cl)cc2C"}, {"compound_id": 3215169, "pref_name": "PROPIONITRILE, 3-(2-ETHYLBUTOXY)-", "inchikey": "HHTFLOIAOFXJDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO/c1-3-9(4-2)8-11-7-5-6-10/h9H,3-5,7-8H2,1-2H3", "smiles": "CCC(CC)COCCC#N"}, {"compound_id": 3201795, "pref_name": "3-BUTOXYPHENOL", "inchikey": "VGIJZDWQVCXVNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-2-3-7-12-10-6-4-5-9(11)8-10/h4-6,8,11H,2-3,7H2,1H3", "smiles": "CCCCOc1cc(O)ccc1"}, {"compound_id": 3195796, "pref_name": "ETHYL BIS(3,5-DIBROMO-4-HYDROXYPHENYL)ACETATE", "inchikey": "XOOQSZKRNMZVKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Br4O4/c1-2-24-16(23)13(7-3-9(17)14(21)10(18)4-7)8-5-11(19)15(22)12(20)6-8/h3-6,13,21-22H,2H2,1H3", "smiles": "CCOC(=O)C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3250704, "pref_name": "C.I. MORDANT BLACK 11, MONOSODIUM SALT", "inchikey": "AMMWFYKTZVIRFN-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,21,25H,(H,28,29,30)/b22-19-", "smiles": "[Na+].Oc1c(N/N=C/2C(=O)C=C(c3c2ccc(c3)[N+](=O)[O-])S(=O)(=O)[O-])ccc2ccccc12"}, {"compound_id": 3202004, "pref_name": "1,3,5-TRITHIANE", "inchikey": "LORRLQMLLQLPSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2", "smiles": "C1SCSCS1"}, {"compound_id": 3435878, "pref_name": "6-BROMO-3-(4-(3-CHLORO-2-(4-HYDROXYPHENYL)-4-OXOAZETIDIN-1-YL)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "ATOREEIPCPXFIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H24BrCl3N4O3/c37-22-10-17-30-26(19-22)35(46)43(31(41-30)18-21-4-1-2-7-29(21)42-33-27(38)5-3-6-28(33)39)23-11-13-24(14-12-23)44-34(32(40)36(44)47)20-8-15-25(45)16-9-20/h1-17,19,32,34,42,45H,18H2", "smiles": "Oc1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl"}, {"compound_id": 3203962, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(4-CHLORO-2-NITROPHENYL)AZO]-3-HYDROXY-N-(2-METHOXYPHENYL)-", "inchikey": "UEOKHCPTIWVVEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17ClN4O5/c1-34-21-9-5-4-8-19(21)26-24(31)17-12-14-6-2-3-7-16(14)22(23(17)30)28-27-18-11-10-15(25)13-20(18)29(32)33/h2-13,27H,1H3,(H,26,31)/b28-22-", "smiles": "COc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2c(cc(Cl)cc2)[N+](=O)[O-])/C1=O"}, {"compound_id": 3251756, "pref_name": "N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-5-[(2-CYANOETHYL)ETHYLAMINO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "VCWDVYKMAHOLBR-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20ClN7O6/c1-4-26(7-5-6-22)17-10-15(23-12(2)29)16(11-19(17)34-3)24-25-20-14(21)8-13(27(30)31)9-18(20)28(32)33/h8-11H,4-5,7H2,1-3H3,(H,23,29)", "smiles": "N#CCCN(C1=CC(NC(=O)C)=C(N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=C1OC)CC"}, {"compound_id": 3232422, "pref_name": "6-THIOINOSINE 2',3',5'-TRIACETATE", "inchikey": "MENHRYRSGYYUJA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18N4O7S/c1-7(21)24-4-10-12(25-8(2)22)13(26-9(3)23)16(27-10)20-6-19-11-14(20)17-5-18-15(11)28/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,28)", "smiles": "O=C(OCC1OC(N2C=NC=3C(S)=NC=NC32)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3261886, "pref_name": "OXALOSUCCINATE", "inchikey": "UFSCUAXLTRFIDC-REOHCLBHSA-N", "inchi": "InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1", "smiles": "O=C(O)C[C@H](C(=O)O)C(=O)C(=O)O"}, {"compound_id": 3429949, "pref_name": "PINOSTROBIN", "inchikey": "ORJDDOBAOGKRJV-AWEZNQCLSA-N", "inchi": "InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1", "smiles": "COc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccccc3"}, {"compound_id": 3203659, "pref_name": "ETHYL 2-[[2-METHYL-4-[(O-TOLYL)AZO]PHENYL]AZO]-3-OXOBUTYRATE", "inchikey": "NWIMPHFBTOXJHN-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22N4O3/c1-5-27-20(26)19(15(4)25)24-23-18-11-10-16(12-14(18)3)21-22-17-9-7-6-8-13(17)2/h6-12,19H,5H2,1-4H3", "smiles": "O=C(OCC)C(N=NC1=CC=C(N=NC=2C=CC=CC2C)C=C1C)C(=O)C"}, {"compound_id": 2123540, "pref_name": "CRIZOTINIB", "inchikey": "KTEIFNKAUNYNJU-GFCCVEGCSA-N", "inchi": "InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1", "smiles": "C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl"}, {"compound_id": 3205675, "pref_name": "CARENE EPOXIDE", "inchikey": "AGHSZSJVJPSERC-CCSIGSMKSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)6-4-8-10(3,11-8)5-7(6)9/h6-8H,4-5H2,1-3H3/t6-,7+,8?,10?/m1/s1", "smiles": "CC1(C)[C@@H]2CC3C(C)(C[C@H]12)O3"}, {"compound_id": 3230085, "pref_name": "2,6-BIS(1-METHYL-1-PHENYLETHYL)-4-NONYLPHENOL", "inchikey": "SJNUIPWTKYVVGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H44O/c1-6-7-8-9-10-11-14-19-26-24-29(32(2,3)27-20-15-12-16-21-27)31(34)30(25-26)33(4,5)28-22-17-13-18-23-28/h12-13,15-18,20-25,34H,6-11,14,19H2,1-5H3", "smiles": "CCCCCCCCCc1cc(c(O)c(c1)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1"}, {"compound_id": 3450898, "pref_name": "6-(4''-CHLOROPHENYL)-4-PHENYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "VCPYLRSFXDIECJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2S/c17-13-8-6-12(7-9-13)15-10-14(18-16(20)19-15)11-4-2-1-3-5-11/h1-10,14H,(H2,18,19,20)", "smiles": "Clc1ccc(cc1)C2=CC(NC(=S)N2)c3ccccc3"}, {"compound_id": 3459834, "pref_name": "(2R,5R,8R,11R,14R,17R,20R,23R,26R,29R,32R,35R)-35,39-DIAMINO-32-(4-AMINOBUTYL)-20,23-DIBENZYL-5,8,11,14-TETRAKIS(3-GUANIDINOPROPYL)-29-ISOBUTYL-26-ISOPROPYL-2,17-DIMETHYL-4,7,10,13,16,19,22,25,28,31,34-UNDECAOXO-3,6,9,12,15,18,21,24,27,30,33-UNDECAAZANONATRIACONTAN-1-OIC ACID", "inchikey": "ZCLFOJXUWXDVPT-YSSPPYOFSA-N", "inchi": "InChI=1S/C71H122N26O13/c1-40(2)37-52(94-62(104)47(26-14-16-32-73)90-57(99)46(74)25-13-15-31-72)65(107)97-55(41(3)4)66(108)96-54(39-45-23-11-8-12-24-45)64(106)95-53(38-44-21-9-7-10-22-44)63(105)87-42(5)56(98)89-49(28-18-34-84-69(77)78)59(101)92-51(30-20-36-86-71(81)82)61(103)93-50(29-19-35-85-70(79)80)60(102)91-48(27-17-33-83-68(75)76)58(100)88-43(6)67(109)110/h7-12,21-24,40-43,46-55H,13-20,25-39,72-74H2,1-6H3,(H,87,105)(H,88,100)(H,89,98)(H,90,99)(H,91,102)(H,92,101)(H,93,103)(H,94,104)(H,95,106)(H,96,108)(H,97,107)(H,109,110)(H4,75,76,83)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t42-,43-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m1/s1", "smiles": "CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)O"}, {"compound_id": 3193744, "pref_name": "BENZENESULFONIC ACID, 4-[4-[(3-ETHYL-2(3H)-BENZOXAZOLYLIDENE)ETHYLIDENE]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]-", "inchikey": "ZHDYUNFDUDYQNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O5S/c1-3-23-18-6-4-5-7-19(18)29-20(23)13-12-17-14(2)22-24(21(17)25)15-8-10-16(11-9-15)30(26,27)28/h4-13H,3H2,1-2H3,(H,26,27,28)/b17-12+,20-13-", "smiles": "CCn1/c(=C/C=C/2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)O)C)/oc2c1cccc2"}, {"compound_id": 3437909, "pref_name": "4-(4-METHOXYPHENYL)-6-(PYRROLIDINYL)-1-(3-CHLOROPHENYL)PYRIDIN-2(1H)-ONE", "inchikey": "LSJKAUSCEYXSED-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN2O2/c1-27-20-9-7-16(8-10-20)17-13-21(24-11-2-3-12-24)25(22(26)14-17)19-6-4-5-18(23)15-19/h4-10,13-15H,2-3,11-12H2,1H3", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2)N3CCCC3)c4cccc(Cl)c4"}, {"compound_id": 3210325, "pref_name": "1-[4-[1-METHYL-7-[(5-METHYLPYRIDIN-2-YL)AMINO]-3-PROPYLPYRAZOLO[4,3-D]PYRIMIDIN-5-YL]PIPERAZIN-1-YL]ETHANONE", "inchikey": "IEINBJNPVKYPFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N8O/c1-5-6-16-18-19(27(4)26-16)20(23-17-8-7-14(2)13-22-17)25-21(24-18)29-11-9-28(10-12-29)15(3)30/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24,25)", "smiles": "CCCc1c2c(c(Nc3ccc(C)cn3)nc(n2)N2CCN(CC2)C(=O)C)n(C)n1"}, {"compound_id": 3262436, "pref_name": "ETHYLSUCCINIC ACID", "inchikey": "RVHOBHMAPRVOLO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O4/c1-2-4(6(9)10)3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)", "smiles": "O=C(O)CC(C(=O)O)CC"}, {"compound_id": 3228607, "pref_name": "C18 ALKYL POLYGLYCOSIDE", "inchikey": "UFSKIYBOKFBSOA-GNADVCDUSA-N", "inchi": "InChI=1S/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-24-23(28)22(27)21(26)20(19-25)30-24/h20-28H,2-19H2,1H3/t20-,21-,22+,23-,24-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3200166, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(4-PHENYLDIAZENYLPHENOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "XDYRXDLTQRIZHD-WUYLDYEISA-N", "inchi": "InChI=1S/C18H18N2O7/c21-13-14(22)16(17(24)25)27-18(15(13)23)26-12-8-6-11(7-9-12)20-19-10-4-2-1-3-5-10/h1-9,13-16,18,21-23H,(H,24,25)/b20-19+/t13-,14-,15+,16-,18?/m0/s1", "smiles": "c1ccc(cc1)/N=N/c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3260516, "pref_name": "PHOSPHORIC ACID, ISOTRIDECYL ESTER", "inchikey": "YTFNPKAEOVSNTP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H27O3P/c1-13(2)11-9-7-5-3-4-6-8-10-12-16-17(14)15/h13H,3-12H2,1-2H3", "smiles": "O=P(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3457730, "pref_name": "4-(4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-FORMYLPYRIMIDIN-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "WYMXGRUKKZVBIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N5O4S/c19-16-15(10-24)17(27-11-12-4-2-1-3-5-12)23-18(22-16)21-13-6-8-14(9-7-13)28(20,25)26/h6-10,12H,1-5,11H2,(H2,20,25,26)(H3,19,21,22,23)", "smiles": "Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nc(OCC3CCCCC3)c1C=O"}, {"compound_id": 3454013, "pref_name": "(R)-4-((R)-1-ISOPROPOXY-1-OXOPROPAN-2-YLOXY)PHENYL 2-(4-(5-CHLORO-3-FLUOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "KFKMSLZKIUNABA-IAGOWNOFSA-N", "inchi": "InChI=1S/C26H25ClFNO7/c1-15(2)32-25(30)16(3)33-20-7-11-22(12-8-20)36-26(31)17(4)34-19-5-9-21(10-6-19)35-24-23(28)13-18(27)14-29-24/h5-17H,1-4H3/t16-,17-/m1/s1", "smiles": "CC(C)OC(=O)[C@@H](C)Oc1ccc(OC(=O)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2)cc1"}, {"compound_id": 3200877, "pref_name": "CYCLOHEXANEACETALDEHYDE, 4-(1-METHYLETHYL)-", "inchikey": "DTUMUCFHNCPJHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h8-11H,3-7H2,1-2H3", "smiles": "CC(C)C1CCC(CC1)CC=O"}, {"compound_id": 3455913, "pref_name": "N-(3-((6-CHLOROPYRIDIN-3-YL)METHYL)PYRROLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "GXPHAXSSXSEDOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN4O2/c11-9-2-1-7(6-13-9)5-8-3-4-12-10(8)14-15(16)17/h1-2,6,8H,3-5H2,(H,12,14)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCC1Cc2ccc(Cl)nc2"}, {"compound_id": 3241303, "pref_name": "PHOSPHONIC ACID, DODECYL-", "inchikey": "SVMUEEINWGBIPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27O3P/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H2,13,14,15)", "smiles": "CCCCCCCCCCCCP(=O)(O)O"}, {"compound_id": 3206378, "pref_name": "14-HYDROXY-3,6,9,12-TETRAOXATETRADECYL PALMITATE", "inchikey": "LLHTXKPSNHNFAD-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCO"}, {"compound_id": 3257832, "pref_name": "8-CHLORO-3,4,5,6-TETRAHYDRO-2H-1-BENZOTHIAZOCINE", "inchikey": "HGRDMMJJFJFWDU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12ClNS/c11-8-3-4-10-9(7-8)12-5-1-2-6-13-10/h3-4,7,12H,1-2,5-6H2", "smiles": "ClC1=CC=C2SCCCCNC2=C1"}, {"compound_id": 3216809, "pref_name": "2-(2-PYRIDYL)PROPANE-1,3-DIOL", "inchikey": "JGXRFQKRGPKWPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c10-5-7(6-11)8-3-1-2-4-9-8/h1-4,7,10-11H,5-6H2", "smiles": "OCC(CO)c1ncccc1"}, {"compound_id": 3212480, "pref_name": "N-(3,5-DICHLOROPYRIDIN-4-YL)-3-(3-HYDROXYCYCLOPENTYL)OXY-4-METHOXYBENZAMIDE", "inchikey": "MKCDCGDRVFIIBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N2O4/c1-25-15-5-2-10(6-16(15)26-12-4-3-11(23)7-12)18(24)22-17-13(19)8-21-9-14(17)20/h2,5-6,8-9,11-12,23H,3-4,7H2,1H3,(H,21,22,24)", "smiles": "COc1ccc(cc1OC1CCC(C1)O)C(=O)N=c1c(c[nH]cc1Cl)Cl"}, {"compound_id": 2127694, "pref_name": "PARECOXIB", "inchikey": "TZRHLKRLEZJVIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)", "smiles": "CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1"}, {"compound_id": 3261400, "pref_name": "N-BENZYLOXYCARBONYLGLYCINE 4-NITROPHENYL ESTER", "inchikey": "LHFNPUGRSYOPLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O6/c19-15(24-14-8-6-13(7-9-14)18(21)22)10-17-16(20)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20)", "smiles": "[O-][N+](=O)c1ccc(OC(=O)CNC(=O)OCc2ccccc2)cc1"}, {"compound_id": 3459203, "pref_name": "1-(2-PYRROLIDIN-1-YL-ETHYL)-PIPERAZINE-2,6-DIONE", "inchikey": "DTAIEFSPKLBZCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3O2/c14-9-7-11-8-10(15)13(9)6-5-12-3-1-2-4-12/h11H,1-8H2", "smiles": "O=C1CNCC(=O)N1CCN2CCCC2"}, {"compound_id": 3255169, "pref_name": "TETRAETHYLENE GLYCOL MONODODECYL ETHER", "inchikey": "WPMWEFXCIYCJSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCO"}, {"compound_id": 3234703, "pref_name": "3-MERCAPTO-2-METHYLPENTANAL", "inchikey": "FSAGSGCELJTQFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3", "smiles": "CCC(C(C)C=O)S"}, {"compound_id": 3239461, "pref_name": "DL-METANEPHRINE", "inchikey": "JWJCTZKFYGDABJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3", "smiles": "CNCC(C1=CC(=C(C=C1)O)OC)O"}, {"compound_id": 3255658, "pref_name": "SEMICARBAZIDE", "inchikey": "DUIOPKIIICUYRZ-UHFFFAOYSA-N", "inchi": "InChI=1/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)", "smiles": "NNC(=O)N"}, {"compound_id": 2318948, "pref_name": "VELSECORAT", "inchikey": "ZZWJKLGCDHYVMB-BWGXUDETSA-N", "inchi": "InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1", "smiles": "C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2"}, {"compound_id": 3248417, "pref_name": "NACARTOCIN", "inchikey": "JPYLEKXLHLKVBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H71N11O11S/c1-6-26(5)39-45(67)52-29(14-15-35(47)58)41(63)54-33(23-36(48)59)42(64)53-30(16-19-69-20-17-38(61)51-32(43(65)56-39)22-28-12-10-27(7-2)11-13-28)46(68)57-18-8-9-34(57)44(66)55-31(21-25(3)4)40(62)50-24-37(49)60/h10-13,25-26,29-34,39H,6-9,14-24H2,1-5H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,67)(H,53,64)(H,54,63)(H,55,66)(H,56,65)", "smiles": "CCC(C)C1NC(=O)C(Cc2ccc(CC)cc2)NC(=O)CCSCCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(N)=O"}, {"compound_id": 3246770, "pref_name": "SODIUM NONYL SULFATE", "inchikey": "FTWCSAMTIKSPAT-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H20O4S.Na/c1-2-3-4-5-6-7-8-9-13-14(10,11)12;/h2-9H2,1H3,(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCOS([O-])(=O)=O"}, {"compound_id": 3427699, "pref_name": "(S)-3-(BIPHENYL-4-YL)-2-MERCAPTOPROPANOIC ACID ", "inchikey": "CPBIZOLNPHDUOX-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H14O2S/c16-15(17)14(18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14,18H,10H2,(H,16,17)/t14-/m0/s1", "smiles": "OC(=O)[C@@H](S)Cc1ccc(cc1)c2ccccc2"}, {"compound_id": 3219851, "pref_name": "DIPHENYLMETHYL [5S-(5A,6\u00df,7A)]-3-METHOXY-8-OXO-7-(PHENOXYACETAMIDO)-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE 5-OXIDE", "inchikey": "QQAYRTHPIWQKCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C29H26N2O7S/c1-36-22-18-39(35)28-24(30-23(32)17-37-21-15-9-4-10-16-21)27(33)31(28)25(22)29(34)38-26(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)", "smiles": "O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C3=C(OC)CS(=O)C4N3C(=O)C4NC(=O)COC=5C=CC=CC5"}, {"compound_id": 3457663, "pref_name": "N-(1,2-DIHYDRO-1,2-DIOXONAPHTHALEN-4-YL)-3-METHYLBUTANAMIDE", "inchikey": "XBBQGTHESHURQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3/c1-9(2)7-14(18)16-12-8-13(17)15(19)11-6-4-3-5-10(11)12/h3-6,8-9H,7H2,1-2H3,(H,16,18)", "smiles": "CC(C)CC(=O)NC1=CC(=O)C(=O)c2ccccc12"}, {"compound_id": 3252917, "pref_name": "BENZENETHIOL, 2,5-DIMETHYL-", "inchikey": "NHAUBUMQRJWWAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10S/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3", "smiles": "Cc1cc([S-])c(C)cc1"}, {"compound_id": 3225990, "pref_name": "PHOSPHONIC ACID, VINYL-, DIETHYL ESTER", "inchikey": "DREPONDJUKIQLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13O3P/c1-4-8-10(7,6-3)9-5-2/h6H,3-5H2,1-2H3", "smiles": "CCOP(=O)(OCC)C=C"}, {"compound_id": 3437207, "pref_name": "2-[2-(2-HYDROXYPHENYL)-1,3-BENZOOXAZOL-4-YL]-1H-BENZIMIDAZOLE-4-CARBOXYLATE", "inchikey": "YBYPJPPLRWWWCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13N3O4/c25-15-9-2-1-5-11(15)20-24-18-12(6-4-10-16(18)28-20)19-22-14-8-3-7-13(21(26)27)17(14)23-19/h1-10,25H,(H,22,23)(H,26,27)", "smiles": "OC(=O)c1cccc2[nH]c(nc12)c3cccc4oc(nc34)c5ccccc5O"}, {"compound_id": 3203825, "pref_name": "1,1,2,4-TETRAMETHYL-1-SILA-2-AZACYCLOPENTANE", "inchikey": "LXWJIZILSYLRND-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NSi/c1-7-5-8(2)9(3,4)6-7/h7H,5-6H2,1-4H3", "smiles": "CC1CN(C)[Si](C)(C)C1"}, {"compound_id": 3197317, "pref_name": "2,3-DIHYDRO-7-(N-METHYLSULPHAMOYL)-1,4-BENZODIOXIN-5-CARBOXYLIC ACID", "inchikey": "NQEQVGJQJCYZNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO6S/c1-11-18(14,15)6-4-7(10(12)13)9-8(5-6)16-2-3-17-9/h4-5,11H,2-3H2,1H3,(H,12,13)", "smiles": "CNS(=O)(=O)c1cc(C(=O)O)c2OCCOc2c1"}, {"compound_id": 3440336, "pref_name": "(E)-METHYL 2-(2-((2-(1-ACETYL-5-(3-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "CRQALJJQVHFMHJ-LGUFXXKBSA-N", "inchi": "InChI=1S/C30H30N2O6/c1-20(33)32-28(21-11-9-12-23(16-21)36-3)17-27(31-32)25-14-7-8-15-29(25)38-18-22-10-5-6-13-24(22)26(19-35-2)30(34)37-4/h5-16,19,28H,17-18H2,1-4H3/b26-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccccc2C3=NN(C(C3)c4cccc(OC)c4)C(=O)C"}, {"compound_id": 2123374, "pref_name": "CEFUROXIME SODIUM", "inchikey": "URDOHUPGIOGTKV-JTBFTWTJSA-M", "inchi": "InChI=1S/C16H16N4O8S.Na/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);/q;+1/p-1/b19-9-;/t10-,14-;/m1./s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+]"}, {"compound_id": 3225059, "pref_name": "4-(P-METHOXYPHENYL)BUTAN-2-OL", "inchikey": "UOACSUDCGMMDFW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-9,12H,3-4H2,1-2H3", "smiles": "OC(C)CCC1=CC=C(OC)C=C1"}, {"compound_id": 3218746, "pref_name": "4'-TERT-BUTYL-2',6'-DIMETHYLBUTYROPHENONE", "inchikey": "AXVCLVJCZWBTJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O/c1-7-8-14(17)15-11(2)9-13(10-12(15)3)16(4,5)6/h9-10H,7-8H2,1-6H3", "smiles": "CCCC(=O)c1c(C)cc(cc1C)C(C)(C)C"}, {"compound_id": 3240875, "pref_name": "1,3,5-TRI(ISOPROPYL)HEXAHYDRO-1,3,5-TRIAZINE", "inchikey": "FBXRCTMIDHCRDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27N3/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h10-12H,7-9H2,1-6H3", "smiles": "CC(C)N1CN(CN(C1)C(C)C)C(C)C"}, {"compound_id": 3458174, "pref_name": "4-ACETAMIDOPHENYL-2-[{2-(NITROOXY)ETHYL}(4-NITROPHENYL)AMINO]BENZOATE", "inchikey": "FSAWICRPWXBQJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N4O8/c1-16(28)24-17-6-12-20(13-7-17)35-23(29)21-4-2-3-5-22(21)25(14-15-34-27(32)33)18-8-10-19(11-9-18)26(30)31/h2-13H,14-15H2,1H3,(H,24,28)", "smiles": "CC(=O)Nc1ccc(OC(=O)c2ccccc2N(CCO[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-])cc1"}, {"compound_id": 3440990, "pref_name": "[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YL-PROPYL]-DI-PROP-2-YNYL AMINE", "inchikey": "OMLDKKWLVLAIMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N4/c1-3-7-22(8-4-2)10-14(11-23-13-20-12-21-23)16-6-5-15(18)9-17(16)19/h1-2,5-6,9,12-14H,7-8,10-11H2", "smiles": "Clc1ccc(C(CN(CC#C)CC#C)Cn2cncn2)c(Cl)c1"}, {"compound_id": 2123346, "pref_name": "CEFAMANDOLE NAFATE", "inchikey": "ICZOIXFFVKYXOM-YCLOEFEOSA-M", "inchi": "InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14-,17-;/m1./s1", "smiles": "Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1.[Na+]"}, {"compound_id": 2319140, "pref_name": "BUFORMIN", "inchikey": "XSEUMFJMFFMCIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)", "smiles": "CCCCNC(=N)NC(=N)N"}, {"compound_id": 3430496, "pref_name": "TOXICAROL", "inchikey": "JLTNCZQNGBLBGO-MOPGFXCFSA-N", "inchi": "InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1", "smiles": "COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5cc(O)c4C(=O)[C@H]3c2cc1OC"}, {"compound_id": 3258038, "pref_name": "2-CHLORO-5-NITROANISOLE", "inchikey": "JXIJUAWSDBACEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3", "smiles": "COc1cc(ccc1Cl)[N+](=O)[O-]"}, {"compound_id": 3257166, "pref_name": "DISODIUM 7-[[4-[[4-[(4-AMINOBENZOYL)AMINO]-O-TOLYL]AZO]PHENYL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "ATGDUPPIZCDLBN-UHFFFAOYSA-L", "inchi": "InChI=1/C30H24N6O7S2.2Na/c1-18-14-24(32-30(37)19-2-5-21(31)6-3-19)12-13-28(18)36-34-23-10-8-22(9-11-23)33-35-25-7-4-20-15-26(44(38,39)40)17-29(27(20)16-25)45(41,42)43;;/h2-17H,31H2,1H3,(H,32,37)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C4C=C(C=C(C4=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C2)C(=C1)C)C5=CC=C(N)C=C5"}, {"compound_id": 3437524, "pref_name": "5-CHLORO-3-{3-[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]PROPYL}-1,3-BENZOXAZOL-2(3H)-ONE", "inchikey": "FPGBOBJIMNJVJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4O2/c20-15-5-6-17-16(14-15)24(19(25)26-17)9-3-8-22-10-12-23(13-11-22)18-4-1-2-7-21-18/h1-2,4-7,14H,3,8-13H2", "smiles": "Clc1ccc2OC(=O)N(CCCN3CCN(CC3)c4ccccn4)c2c1"}, {"compound_id": 3430801, "pref_name": "PRUNETIN", "inchikey": "KQMVAGISDHMXJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3", "smiles": "COc1cc(O)c2C(=O)C(=COc2c1)c3ccc(O)cc3"}, {"compound_id": 3254477, "pref_name": "1,4,6,7-TETRACHLORODIBENZOFURAN", "inchikey": "RBFNYMHNIOKXLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-6-3-4-8(15)12-9(6)5-1-2-7(14)10(16)11(5)17-12/h1-4H", "smiles": "ClC1=C2OC3=C(Cl)C(Cl)=CC=C3C2=C(Cl)C=C1"}, {"compound_id": 3241668, "pref_name": "[3,3'-BI-7H-BENZ[DE]ANTHRACENE]-7,7'-DIONE, 9,9'-DIAMINO-", "inchikey": "LWDAHFWGDVZCEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H20N2O2/c35-17-7-9-21-25-13-11-19(23-3-1-5-27(31(23)25)33(37)29(21)15-17)20-12-14-26-22-10-8-18(36)16-30(22)34(38)28-6-2-4-24(20)32(26)28/h1-16H,35-36H2", "smiles": "NC1=CC2=C(C=C1)C1=C3C(=CC=CC3=C(C=C1)C1=CC=C3C4=CC=C(N)C=C4C(=O)C4=C3C1=CC=C4)C2=O"}, {"compound_id": 2127758, "pref_name": "PF-00217830", "inchikey": "QGNOXTFZOLDODX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31)", "smiles": "O=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc2N1"}, {"compound_id": 3453677, "pref_name": "2-[ALPHA-METHOXYIMINO-2-(5-TRIFLUOROMETHYL-2-PYRIDYLOXY-METHYL)BENZYL]-1-METHYL-IMIDAZOLE", "inchikey": "QZYIFFVMHAAIFT-KOEQRZSOSA-N", "inchi": "InChI=1S/C19H17F3N4O2/c1-26-10-9-23-18(26)17(25-27-2)15-6-4-3-5-13(15)12-28-16-8-7-14(11-24-16)19(20,21)22/h3-11H,12H2,1-2H3/b25-17+", "smiles": "CO\\N=C(/c1ccccc1COc2ccc(cn2)C(F)(F)F)\\c3nccn3C"}, {"compound_id": 3203316, "pref_name": "DIMETHYL[?-[SULPHATO(2-)-O:O]]DIMERCURY", "inchikey": "CEEPFQUJPMBSCX-UHFFFAOYSA-L", "inchi": "InChI=1S/2CH3.2Hg.H2O4S/c;;;;1-5(2,3)4/h2*1H3;;;(H2,1,2,3,4)/q;;2*+1;/p-2", "smiles": "C[Hg]O[S](=O)(=O)O[Hg]C"}, {"compound_id": 2324258, "pref_name": "OLOROFIM", "inchikey": "SUFPWYYDCOKDLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27FN6O2/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28/h3-11,16-18H,12-15H2,1-2H3,(H,32,37)", "smiles": "Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(N3CCN(c4ncc(F)cn4)CC3)cc2)n1C"}, {"compound_id": 3214015, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 18 EO", "inchikey": "VPZPYORNIQUKST-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H108O19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-55-20-22-57-24-26-59-28-30-61-32-34-63-36-38-65-40-42-67-44-46-69-48-50-71-52-53-72-51-49-70-47-45-68-43-41-66-39-37-64-35-33-62-31-29-60-27-25-58-23-21-56-19-17-54/h54H,2-53H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3433374, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL N-(4-CHLOROPHENYL)CARBAMATE", "inchikey": "WBUWPAOTFVYTNX-GSNQSZFGSA-N", "inchi": "InChI=1S/C48H66ClNO12/c1-9-26(2)42-29(5)19-20-47(62-42)24-36-22-35(61-47)18-13-28(4)41(27(3)11-10-12-32-25-56-44-40(51)30(6)21-37(45(52)58-36)48(32,44)54)59-39-23-38(55-8)43(31(7)57-39)60-46(53)50-34-16-14-33(49)15-17-34/h10-17,21,26-27,29,31,35-44,51,54H,9,18-20,22-25H2,1-8H3,(H,50,53)/b11-10+,28-13+,32-12+/t26?,27-,29-,31-,35+,36-,37-,38-,39-,40+,41-,42+,43-,44+,47+,48+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)Nc5ccc(Cl)cc5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3260130, "pref_name": "3-HEPTANONE, 2-METHYL-", "inchikey": "XYYMFUCZDNNGFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-4-5-6-8(9)7(2)3/h7H,4-6H2,1-3H3", "smiles": "CCCCC(=O)C(C)C"}, {"compound_id": 3221239, "pref_name": "CLOCOUMAROL", "inchikey": "XEBSDNCEYSPGIU-UHFFFAOYSA-N", "inchi": "InChI=1/C21H21ClO3/c1-2-5-16(15-10-8-14(9-11-15)12-13-22)19-20(23)17-6-3-4-7-18(17)25-21(19)24/h3-4,6-11,16,23H,2,5,12-13H2,1H3", "smiles": "O=C1OC=2C=CC=CC2C(O)=C1C(C3=CC=C(C=C3)CCCl)CCC"}, {"compound_id": 3240030, "pref_name": "ETHYLTRI(OCTADECYL)AMMONIUM ETHYL SULPHATE", "inchikey": "MGUHJFIMPPINPG-UHFFFAOYSA-M", "inchi": "InChI=1/C56H116N.C2H6O4S/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57(8-4,55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3;1-2-6-7(3,4)5/h5-56H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1", "smiles": "O=S(=O)([O-])OCC.CCCCCCCCCCCCCCCCCC[N+](CC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3236097, "pref_name": "BIS(P-METHOXYPHENYL)IODONIUM BROMIDE", "inchikey": "YDSNSDXMWRVLLI-UHFFFAOYSA-M", "inchi": "InChI=1/C14H14IO2.BrH/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12;/h3-10H,1-2H3;1H/q+1;/p-1", "smiles": "[Br-].O(C1=CC=C([I+]C2=CC=C(OC)C=C2)C=C1)C"}, {"compound_id": 3231384, "pref_name": "CHLORODIMETHYL(3-PHENYLPROPYL)SILANE", "inchikey": "ASSMBLOISZSMMP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17ClSi/c1-13(2,12)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3", "smiles": "Cl[Si](C)(C)CCCC=1C=CC=CC1"}, {"compound_id": 3233081, "pref_name": "DIETHYL N-(4-NITROBENZOYL)-L-GLUTAMATE", "inchikey": "OTQQWHKIMACEHP-ZDUSSCGKSA-N", "inchi": "InChI=1/C16H20N2O7/c1-3-24-14(19)10-9-13(16(21)25-4-2)17-15(20)11-5-7-12(8-6-11)18(22)23/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,20)", "smiles": "O=C(OCC)CCC(NC(=O)C1=CC=C(C=C1)[N+](=O)[O-])C(=O)OCC"}, {"compound_id": 3213145, "pref_name": "2-NAPHTHALENOL, 8-AMINO-5-(PHENYLAZO)-", "inchikey": "LILUGONJGLSBDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O/c17-15-8-9-16(13-7-6-12(20)10-14(13)15)19-18-11-4-2-1-3-5-11/h1-10,17-19H/b17-15+", "smiles": "N=C1C=CC(=C2C=CC(=O)C=C12)NNc1ccccc1"}, {"compound_id": 3441216, "pref_name": "4-(METHOXYCARBONYL)-1,5-DIMETHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "XFCBILKZFSPBCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O4/c1-4-5(8(13)14-3)6(7(11)12)9-10(4)2/h1-3H3,(H,11,12)", "smiles": "COC(=O)c1c(C)n(C)nc1C(=O)O"}, {"compound_id": 3451808, "pref_name": "3,3'-(METHYLENEDI-1,4-PHENYLENE)BIS{4-[(4-METHYL-3-PHENYLPIPERAZIN-1-YL)METHYL]SYDNONE}", "inchikey": "ZGQFBCCNVXJWLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H44N8O4/c1-44-21-23-46(26-36(44)32-9-5-3-6-10-32)28-38-40(50)52-42-48(38)34-17-13-30(14-18-34)25-31-15-19-35(20-16-31)49-39(41(51)53-43-49)29-47-24-22-45(2)37(27-47)33-11-7-4-8-12-33/h3-20,36-37H,21-29H2,1-2H3", "smiles": "CN1CCN(Cc2c([O-])on[n+]2c3ccc(Cc4ccc(cc4)[n+]5noc([O-])c5CN6CCN(C)C(C6)c7ccccc7)cc3)CC1c8ccccc8"}, {"compound_id": 3249029, "pref_name": "SODIUM CALCIUM EDETATE", "inchikey": "SHWNNYZBHZIQQV-UHFFFAOYSA-J", "smiles": "[Na+].[Na+].[Ca+2].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O"}, {"compound_id": 3447913, "pref_name": "7-METHYL-2-(PYRIDIN-2-YL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "IHHKHEKVCAJPKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3/c1-9-5-4-7-10-12(9)16-13(15-10)11-6-2-3-8-14-11/h2-8H,1H3,(H,15,16)", "smiles": "Cc1cccc2nc([nH]c12)c3ccccn3"}, {"compound_id": 2321680, "pref_name": "ISOPROPAMIDE", "inchikey": "JTPUMZTWMWIVPA-UHFFFAOYSA-O", "inchi": "InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1", "smiles": "CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C"}, {"compound_id": 3442129, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(2,6-DIMETHYLPHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "NITAWCGWVYAQAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrClN4O/c1-10-5-3-6-11(2)15(10)21-17(24)13-9-14(18)22-23(13)16-12(19)7-4-8-20-16/h3-9H,1-2H3,(H,21,24)", "smiles": "Cc1cccc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl"}, {"compound_id": 3235516, "pref_name": "2-[4-(A,A,A-TRIFLUORO-P-TOLYL)-1-PIPERAZINYL]ETHYL O-[[7-(TRIFLUOROMETHYL)-4-QUINOLYL]AMINO]BENZOATE", "inchikey": "WRYWRWYLEHDHGS-UHFFFAOYSA-N", "inchi": "InChI=1/C30H26F6N4O2/c31-29(32,33)20-5-8-22(9-6-20)40-15-13-39(14-16-40)17-18-42-28(41)24-3-1-2-4-25(24)38-26-11-12-37-27-19-21(30(34,35)36)7-10-23(26)27/h1-12,19H,13-18H2,(H,37,38)", "smiles": "O=C(OCCN1CCN(C2=CC=C(C=C2)C(F)(F)F)CC1)C=3C=CC=CC3NC=4C=CN=C5C=C(C=CC54)C(F)(F)F"}, {"compound_id": 3449128, "pref_name": "ETHYL PHENYLTHIOMETHYLCARBAMATE", "inchikey": "BWFRGCCLBOWDRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2S/c1-2-13-10(12)11-8-14-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)", "smiles": "CCOC(=O)NCSc1ccccc1"}, {"compound_id": 3224364, "pref_name": "1-METHYL-3-PHENYLPROPYLAMINE", "inchikey": "WECUIGDEWBNQJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3", "smiles": "NC(C)CCC=1C=CC=CC1"}, {"compound_id": 3251447, "pref_name": "3-MORPHOLINOSYDNONIMINE HYDROCHLORIDE", "inchikey": "ZRFWHHCXSSACAW-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H12N4O2/c7-6-5-10(8-12-6)9-1-3-11-4-2-9/h5,8H,1-4,7H2", "smiles": "[Cl-].NC1=[C+]N(NO1)N1CCOCC1"}, {"compound_id": 3200932, "pref_name": "TRIBUTYL PROP-1-ENE-1,2,3-TRICARBOXYLATE", "inchikey": "BANLNYYTSYHBAP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h13H,4-12,14H2,1-3H3", "smiles": "O=C(OCCCC)C=C(C(=O)OCCCC)CC(=O)OCCCC"}, {"compound_id": 3225029, "pref_name": "PROCYAZINE", "inchikey": "WUZNHSBFPPFULJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN6/c1-10(2,5-12)17-9-15-7(11)14-8(16-9)13-6-3-4-6/h6H,3-4H2,1-2H3,(H2,13,14,15,16,17)", "smiles": "CC(C)(C#N)NC1=NC(=NC(=N1)NC2CC2)Cl"}, {"compound_id": 3204646, "pref_name": "(2E)-2-BUTENEDIOIC ACID DIETHYL ESTER", "inchikey": "IEPRKVQEAMIZSS-AATRIKPKSA-N", "inchi": "InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+", "smiles": "CCOC(=O)C=CC(=O)OCC"}, {"compound_id": 3214010, "pref_name": "ICODULINE", "inchikey": "UTHOTQDPKFKRKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2OS/c1-7-2-3-8(9(13)6-7)12-10-11-4-5-14-10/h2-6,13H,1H3,(H,11,12)", "smiles": "Cc1ccc(Nc2sccn2)c(O)c1"}, {"compound_id": 2127264, "pref_name": "LURBINECTEDIN", "inchikey": "YDDMIZRDDREKEP-HWTBNCOESA-N", "inchi": "InChI=1S/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3/t25-,26-,30+,31+,37+,39-,41+/m0/s1", "smiles": "COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4"}, {"compound_id": 3225375, "pref_name": "3-AMINOACRIDINE", "inchikey": "GHCKERHPOQWERJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-8H,14H2", "smiles": "Nc1cc2nc3c(cccc3)cc2cc1"}, {"compound_id": 3426651, "pref_name": "SID4250872 ", "inchikey": "WZHYQHKXXRMALW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,8,12,15-16H,7H2,1-2H3", "smiles": "COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1"}, {"compound_id": 3245003, "pref_name": "BIS(2-ETHOXYETHYL) HYDROGEN PHOSPHATE", "inchikey": "LYBYLVMWDKBFTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O6P/c1-3-11-5-7-13-15(9,10)14-8-6-12-4-2/h3-8H2,1-2H3,(H,9,10)", "smiles": "CCOCCOP(=O)(O)OCCOCC"}, {"compound_id": 3229397, "pref_name": "1-[2-CYANO-1-(CYANOIMINO)ETHYL]PIPERIDINE", "inchikey": "CXAPGRNCBJXCEF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N4/c10-5-4-9(12-8-11)13-6-2-1-3-7-13/h1-4,6-7H2", "smiles": "N#CN=C(N1CCCCC1)CC#N"}, {"compound_id": 3213158, "pref_name": "PYRIDINIUM, 4-[2-[4-[ETHYL(PHENYLMETHYL)AMINO]PHENYL]ETHENYL]-1-(2-HYDROXYETHYL)-, CHLORIDE (1:1)", "inchikey": "HWXYWDWTXBHFJQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C24H27N2O/c1-2-26(20-23-6-4-3-5-7-23)24-12-10-21(11-13-24)8-9-22-14-16-25(17-15-22)18-19-27/h3-17,27H,2,18-20H2,1H3/q+1", "smiles": "[Cl-].CCN(Cc1ccccc1)c1ccc(C=Cc2cc[n+](CCO)cc2)cc1"}, {"compound_id": 3248809, "pref_name": "4-OXO-4-[[2-[[2-[(1-OXOOCTADECYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]ISOCROTONIC ACID", "inchikey": "XKOTZLQWWQQTLQ-HNENSFHCSA-N", "inchi": "InChI=1/C26H49N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(30)28-22-20-27-21-23-29-25(31)18-19-26(32)33/h18-19,27H,2-17,20-23H2,1H3,(H,28,30)(H,29,31)(H,32,33)", "smiles": "O=C(O)C=CC(=O)NCCNCCNC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3247963, "pref_name": "BUTYL 5-OXOHEXANOATE", "inchikey": "HCXCVKYQWKDKOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c1-3-4-8-13-10(12)7-5-6-9(2)11/h3-8H2,1-2H3", "smiles": "CCCCOC(=O)CCCC(=O)C"}, {"compound_id": 3202872, "pref_name": "ZINC, BIS(O,O-DIBUTYL PHOSPHORODITHIOATO-.KAPPA.S,.KAPPA.S')-, (T-4)-", "inchikey": "MECFLMNXIXDIOF-UHFFFAOYSA-L", "inchi": "InChI=1S/C8H19O2PS2/c1-3-5-7-9-11(12,13)10-8-6-4-2/h3-8H2,1-2H3,(H,12,13)", "smiles": "[Zn++].CCCCOP(=S)([S-])OCCCC.CCCCOP(=S)([S-])OCCCC"}, {"compound_id": 3199712, "pref_name": "BENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER", "inchikey": "BVWTXUYLKBHMOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3", "smiles": "COC(=O)c1ccc(O)c(OC)c1"}, {"compound_id": 3426864, "pref_name": "LINALOOL", "inchikey": "CDOSHBSSFJOMGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3", "smiles": "CC(=CCCC(C)(O)C=C)C"}, {"compound_id": 3254558, "pref_name": "1-AMINO-2-[2-(BROMOPHENOXY)ETHOXY]-4-HYDROXYANTHRAQUINONE", "inchikey": "VEWQTMPECVHJAI-UHFFFAOYSA-N", "inchi": "InChI=1/C22H16BrNO5/c23-14-7-3-4-8-16(14)28-9-10-29-17-11-15(25)18-19(20(17)24)22(27)13-6-2-1-5-12(13)21(18)26/h1-8,11,25H,9-10,24H2", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(N)C(OCCOC=4C=CC=CC4Br)=CC(O)=C13"}, {"compound_id": 3193146, "pref_name": "2,2',3,3',4,5,6'-HEPTABROMOBIPHENYL", "inchikey": "ZYYNNJQZIKFCEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H", "smiles": "BrC1=CC=C(Br)C(=C1Br)C1=CC(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3231399, "pref_name": "SORBITAN, MONO(2-HYDROXYPROPANOATE)", "inchikey": "SKJOWOZGYVXACQ-XUQKIGAKSA-N", "inchi": "InChI=1S/C9H16O7/c1-4(11)9(14)16-6(2-10)8-7(13)5(12)3-15-8/h4-8,10-13H,2-3H2,1H3/t4-,5-,6+,7+,8+/m0/s1", "smiles": "CC(O)C(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O"}, {"compound_id": 3221087, "pref_name": "2-[6-DODECOXY-4,5-DIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL", "inchikey": "NLEBIOOXCVAHBD-QKMCSOCLSA-N", "inchi": "InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1", "smiles": "CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O"}, {"compound_id": 3205010, "pref_name": "PROPANEDINITRILE, [[3-CHLORO-4-(OCTADECYLOXY)PHENYL]HYDRAZONO]-", "inchikey": "ULRBLBJOUQEKLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H41ClN4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-27-19-18-24(21-26(27)28)31-32-25(22-29)23-30/h18-19,21,31H,2-17,20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOc1c(Cl)cc(NN=C(C#N)C#N)cc1"}, {"compound_id": 3245978, "pref_name": "4,4'-DIMETHOXY(BI-1,4-CYCLOHEXADIEN-1-YL)-3,3',6,6'-TETRAONE", "inchikey": "LWLDSDSFXSSEQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O6/c1-19-13-5-9(15)7(3-11(13)17)8-4-12(18)14(20-2)6-10(8)16/h3-6H,1-2H3", "smiles": "COC1=CC(=O)C(=CC1=O)C1=CC(=O)C(=CC1=O)OC"}, {"compound_id": 3212667, "pref_name": "TETRASODIUM 5-[[4-CHLORO-6-[[3-[[4-CHLORO-6-(1-METHYLETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]-4-SULPHONATOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "VGOGLQIGOHIOLO-UHFFFAOYSA-J", "inchi": "InChI=1/C31H25Cl2N11O14S4.4Na/c1-13(2)58-31-40-27(33)39-30(42-31)35-18-11-15(7-8-21(18)61(52,53)54)34-28-37-26(32)38-29(41-28)36-19-12-16(59(46,47)48)9-14-10-22(62(55,56)57)24(25(45)23(14)19)44-43-17-5-3-4-6-20(17)60(49,50)51;;;;/h3-13,45H,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,35,39,40,42)(H2,34,36,37,38,41);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3S(=O)(=O)[O-])C(O)=C2C(=C1)NC=4N=C(Cl)N=C(N4)NC5=CC=C(C(=C5)NC=6N=C(Cl)N=C(N6)OC(C)C)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 2321041, "pref_name": "SODIUM PROPIONATE", "inchikey": "HOAUAOBUGFYWMK-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H6O2.Na.H2O/c1-2-3(4)5;;/h2H2,1H3,(H,4,5);;1H2/q;+1;/p-1", "smiles": "CCC(=O)[O-].O.[Na+]"}, {"compound_id": 3205108, "pref_name": "N-OCTADECYL-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "YVQGTGVCLMMSTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42N6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-26-19(22)25-20(23)27-21/h2-18H2,1H3,(H5,22,23,24,25,26,27)", "smiles": "CCCCCCCCCCCCCCCCCCNc1nc(N)nc(N)n1"}, {"compound_id": 3251750, "pref_name": "2,5,7,10,11,14-HEXAOXA-1,6-DISTIBABICYCLO[4.4.4]TETRADECANE", "inchikey": "JEPVJCOLPSALKN-UHFFFAOYSA-N", "inchi": "InChI=1/3C2H4O2.2Sb/c3*3-1-2-4;;/h3*1-2H2;;/q3*-2;2*+3/rC6H12O6Sb2/c1-2-8-14-11-5-3-9-13(7-1)10-4-6-12-14/h1-6H2", "smiles": "C1CO[Sb]2OCCO[Sb](OCCO2)O1"}, {"compound_id": 3431733, "pref_name": "3,3'-(9-OXO-9H-FLUORENE-2,7-DIYL)BIS(AZANEDIYL)BIS(N,N-DIETHYL-N-METHYL-3-OXOPROPAN-1-AMINIUM)", "inchikey": "WIXVNGMWKSPWBJ-UHFFFAOYSA-P", "inchi": "InChI=1S/C29H40N4O3/c1-7-32(5,8-2)17-15-27(34)30-21-11-13-23-24-14-12-22(20-26(24)29(36)25(23)19-21)31-28(35)16-18-33(6,9-3)10-4/h11-14,19-20H,7-10,15-18H2,1-6H3/p+2", "smiles": "CC[N+](C)(CC)CCC(=O)Nc1ccc2c3ccc(NC(=O)CC[N+](C)(CC)CC)cc3C(=O)c2c1"}, {"compound_id": 3256261, "pref_name": "2-CYANO-2-OXOETHYL ACETATE", "inchikey": "KNQXQZSRXRRCIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5NO3/c1-4(7)9-3-5(8)2-6/h3H2,1H3", "smiles": "N#CC(=O)COC(=O)C"}, {"compound_id": 3219712, "pref_name": "2-METHOXY-4-[(2-METHOXY-5-SULPHOPHENYL)AZO]-5-METHYLBENZENEDIAZONIUM CHLORIDE", "inchikey": "GMYHNYHDXHJGMI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N4O5S.ClH/c1-9-6-12(17-16)15(24-3)8-11(9)18-19-13-7-10(25(20,21)22)4-5-14(13)23-2;/h4-8H,1-3H3;1H", "smiles": "[Cl-].N#[N+]C1=CC(=C(N=NC2=CC(=CC=C2OC)S(=O)(=O)O)C=C1OC)C"}, {"compound_id": 3454625, "pref_name": "4-CHLORO-N-(2-ISOPROPYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "QITKKMXXROYYGW-HTXNQAPBSA-N", "inchi": "InChI=1S/C17H16ClN3S/c1-12(2)21-16(13-6-4-3-5-7-13)20-17(22-21)19-15-10-8-14(18)9-11-15/h3-12H,1-2H3/b19-17+", "smiles": "CC(C)N1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3ccccc3"}, {"compound_id": 3246845, "pref_name": "POTASSIUM GLYCINATE", "inchikey": "GZWNUORNEQHOAW-UHFFFAOYSA-M", "inchi": "InChI=1/C2H5NO2.K/c3-1-2(4)5;/h1,3H2,(H,4,5);/q;+1/p-1", "smiles": "[K+].NCC(=O)[O-]"}, {"compound_id": 3246430, "pref_name": "BENZENEACETIC ACID, 1-ETHENYL-1,5-DIMETHYL-4-HEXEN-1-YL ESTER", "inchikey": "RROUXOOIXJRTOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3", "smiles": "CC(C)=CCCC(C)(OC(=O)Cc1ccccc1)C=C"}, {"compound_id": 3242035, "pref_name": "P-PHTHALODINITRILE, TETRACHLORO-", "inchikey": "TXRVDQMSXQKAPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11", "smiles": "Clc1c(Cl)c(C#N)c(Cl)c(Cl)c1C#N"}, {"compound_id": 2319615, "pref_name": "BAMETHAN", "inchikey": "RDUHXGIIUDVSHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3", "smiles": "CCCCNCC(O)c1ccc(O)cc1"}, {"compound_id": 3243163, "pref_name": "CYCLOHEXYLPROPIONYL CHLORIDE", "inchikey": "JUADTOTVJUYCRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15ClO/c1-7(9(10)11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3/t7-/m0/s1", "smiles": "CC(C1CCCCC1)C(=O)Cl"}, {"compound_id": 3240804, "pref_name": "[D-ASP\u00b3]MC\u2010YY", "inchikey": "OCYZRCVDCXSNRA-JFMOJRJTSA-N", "inchi": "InChI=1S/C54H67N7O14/c1-30(25-31(2)45(75-7)28-35-11-9-8-10-12-35)13-22-40-32(3)48(66)58-41(53(71)72)23-24-47(65)61(6)34(5)50(68)55-33(4)49(67)59-43(27-37-16-20-39(63)21-17-37)52(70)60-44(54(73)74)29-46(64)56-42(51(69)57-40)26-36-14-18-38(62)19-15-36/h8-22,25,31-33,40-45,62-63H,5,23-24,26-29H2,1-4,6-7H3,(H,55,68)(H,56,64)(H,57,69)(H,58,66)(H,59,67)(H,60,70)(H,71,72)(H,73,74)/b22-13+,30-25+/t31-,32-,33+,40-,41+,42-,43-,44+,45-/m0/s1", "smiles": "O=C(CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC1=CC=CC=C1)NC([C@H](CC2=CC=C(O)C=C2)NC(C[C@H](C(O)=O)NC([C@@H](N3)CC4=CC=C(O)C=C4)=O)=O)=O)=O)N(C)C(C(N[C@@H](C3=O)C)=O)=C"}, {"compound_id": 3453293, "pref_name": "5-(DIMETHYLAMINO)-2-(2-METHOXYPHENYL)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "YEHJOMOMYLXNMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2OS2/c1-16(2)11-8-18-14(10-15,19-9-11)12-6-4-5-7-13(12)17-3/h4-7,11H,8-9H2,1-3H3", "smiles": "COc1ccccc1C2(SCC(CS2)N(C)C)C#N"}, {"compound_id": 3439095, "pref_name": "TRIMETHOPRIM TRANS-1,2-CYCLOHEXANEDICARBOXYLIC ACID SALT", "inchikey": "DHTXRXXIYVXEHO-PZMDUNNRSA-N", "inchi": "InChI=1S/C14H18N4O3.C8H12O4/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;9-7(10)5-3-1-2-4-6(5)8(11)12/h5-7H,4H2,1-3H3,(H4,15,16,17,18);5-6H,1-4H2,(H,9,10)(H,11,12)/t;5-,6-/m.1/s1", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.OC(=O)[C@@H]3CCCC[C@H]3C(=O)O"}, {"compound_id": 3242204, "pref_name": "SILANE, DIMETHOXY(1-METHYLETHYL)(2-METHYLPROPYL)-", "inchikey": "XFAOZKNGVLIXLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22O2Si/c1-8(2)7-12(10-5,11-6)9(3)4/h8-9H,7H2,1-6H3", "smiles": "C(C(C)C)[Si](OC)(OC)C(C)C"}, {"compound_id": 3438569, "pref_name": "5-(5-(DIETHYLAMINO)PENTYLAMINO)-8-METHYL-6H-IMIDAZO[4,5,1-DE]ACRIDIN-6-ONE", "inchikey": "PJYSDPJTCGHBEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N4O/c1-4-27(5-2)14-8-6-7-13-25-19-10-11-20-23-22(19)24(29)18-15-17(3)9-12-21(18)28(23)16-26-20/h9-12,15-16,25H,4-8,13-14H2,1-3H3", "smiles": "CCN(CC)CCCCCNc1ccc2ncn3c4ccc(C)cc4C(=O)c1c23"}, {"compound_id": 3436944, "pref_name": "ETHYL 1-(2,4-DICHLOROPHENYL)-5-PHENYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "RSTCPDRTCVQCJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N2O2/c1-2-24-18(23)14-11-21-22(16-9-8-13(19)10-15(16)20)17(14)12-6-4-3-5-7-12/h3-11H,2H2,1H3", "smiles": "CCOC(=O)c1cnn(c2ccc(Cl)cc2Cl)c1c3ccccc3"}, {"compound_id": 3196023, "pref_name": "SULFAETHIDOLE", "inchikey": "SVYBEBLNQGDRHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O2S2/c1-2-9-12-13-10(17-9)14-18(15,16)8-5-3-7(11)4-6-8/h3-6H,2,11H2,1H3,(H,13,14)", "smiles": "CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1"}, {"compound_id": 3200603, "pref_name": "PSEUDOURIDINE 5'-PHOSPHATE", "inchikey": "MOBMOJGXNHLLIR-GBNDHIKLSA-N", "inchi": "InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1", "smiles": "O=c1[nH]cc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"}, {"compound_id": 2319912, "pref_name": "CARICOTAMIDE", "inchikey": "WEJRSYKFMCUCRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O2/c9-7(12)5-11-3-1-2-6(4-11)8(10)13/h1,3-4H,2,5H2,(H2,9,12)(H2,10,13)", "smiles": "NC(=O)CN1C=CCC(C(N)=O)=C1"}, {"compound_id": 3196010, "pref_name": "1,4-DIISOCYANATOBUTANE", "inchikey": "OVBFMUAFNIIQAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c9-5-7-3-1-2-4-8-6-10/h1-4H2", "smiles": "O=C=NCCCCN=C=O"}, {"compound_id": 3223156, "pref_name": "APAXIFYLLINE", "inchikey": "RUHGOZFOVBMWOO-JTQLQIEISA-N", "inchi": "InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10H,3-9H2,1-2H3,(H,17,18)/t10-/m0/s1", "smiles": "CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)[C@H]3CCC(=O)C3"}, {"compound_id": 2322057, "pref_name": "IFENPRODIL", "inchikey": "UYNVMODNBIQBMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3", "smiles": "CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1"}, {"compound_id": 3258381, "pref_name": "3,6-DICHLOROPYRIDAZIN-4-OL", "inchikey": "UZRZWRDICWBWBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Cl2N2O/c5-3-1-2(9)4(6)8-7-3/h1H,(H,7,9)", "smiles": "Clc1cc(=O)c(Cl)n[nH]1"}, {"compound_id": 3257936, "pref_name": "1,2,3,4-TETRAHYDRO-1,1,6-TRIMETHYLNAPHTHALENE", "inchikey": "LTMQZVLXCLQPCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3", "smiles": "Cc1cc2c(cc1)C(C)(C)CCC2"}, {"compound_id": 3262271, "pref_name": "NAPHTHALENE, 1-IODO-", "inchikey": "NHPPIJMARIVBGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7I/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H", "smiles": "Ic1c2ccccc2ccc1"}, {"compound_id": 3238226, "pref_name": "DISODIUM PEROXODISULPHATE", "inchikey": "CHQMHPLRPQMAMX-UHFFFAOYSA-L", "inchi": "InChI=1/2Na.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)OOS(=O)(=O)[O-]"}, {"compound_id": 3236247, "pref_name": "BOROTRIFLUORIDIAMINE ADDUCT", "inchikey": "YRZFHTRSHNGOSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N.BF3/c8-6-7-4-2-1-3-5-7;2-1(3)4/h1-5H,6,8H2;", "smiles": "FB(F)F.NCC1=CC=CC=C1"}, {"compound_id": 3215703, "pref_name": "3-(ALLYL)-2-(ALLYLOXY)BENZALDEHYDE", "inchikey": "YIZHWEKWDRJEKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O2/c1-3-6-11-7-5-8-12(10-14)13(11)15-9-4-2/h3-5,7-8,10H,1-2,6,9H2", "smiles": "C=CCOc1c(C=O)cccc1CC=C"}, {"compound_id": 3249054, "pref_name": "CYCLOTETRASILOXANE, 2,2,4,4,6,6-HEXAMETHYL-8-PHENYL-", "inchikey": "YMONUWOWOHUJNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O4Si4/c1-18(2)13-17(12-10-8-7-9-11-12)14-19(3,4)16-20(5,6)15-18/h7-11,17H,1-6H3", "smiles": "C[Si]1(C)O[Si](O[Si](C)(C)O[Si](C)(C)O1)C1=CC=CC=C1;C[Si]1(C)O[Si](O[Si](C)(C)O[Si](C)(C)O1)c1ccccc1"}, {"compound_id": 3229525, "pref_name": "N-STEARYLBENZYLAMINE", "inchikey": "OALZJIBCZVVPBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H45N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-24-25-21-18-17-19-22-25/h17-19,21-22,26H,2-16,20,23-24H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCNCc1ccccc1"}, {"compound_id": 3256419, "pref_name": "2-[(2-CHLORO-4-HYDROXYPHENYL)-HYDROXYMETHYL]-3-METHOXY-2H-FURAN-5-ONE", "inchikey": "VMJWYCJTSQOPBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClO5/c1-17-9-5-10(15)18-12(9)11(16)7-3-2-6(14)4-8(7)13/h2-5,11-12,14,16H,1H3", "smiles": "COC1=CC(=O)OC1C(c1ccc(cc1Cl)O)O"}, {"compound_id": 3198458, "pref_name": "METHYL 3-(O-(HEXADECYLOXY)PHENYL)-3-OXOPROPIONATE", "inchikey": "IPJRKWPQYPZWAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-30-25-20-17-16-19-23(25)24(27)22-26(28)29-2/h16-17,19-20H,3-15,18,21-22H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOc1c(cccc1)C(=O)CC(=O)OC"}, {"compound_id": 3446201, "pref_name": "2-[(9-THIOXO-8,9,10,11-TETRAHYDRO-7H-7,11-DIAZA-9LAMBDA*5*-PHOSPHA-CYCLOOCTA[DE]NAPHTHALEN-9-YLMETHYL)-AMINO]-BUTAN-1-OL", "inchikey": "FEGHLHFBAGESEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N3OPS/c1-2-14(9-21)18-10-22(23)11-19-15-7-3-5-13-6-4-8-16(17(13)15)20-12-22/h3-8,14,18-21H,2,9-12H2,1H3", "smiles": "CCC(CO)NCP1(=S)CNc2cccc3cccc(NC1)c23"}, {"compound_id": 3455065, "pref_name": "(1S,2S,5S,6R,7R,8R,9R,12R)-6,12-BIS(ACETYLOXY)-7,8-BIS(BENZOYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-YL BENZOATE", "inchikey": "UGZJBYQMLKPSRO-IBYODGHESA-N", "inchi": "InChI=1S/C39H40O12/c1-23(40)46-31-29-30(48-34(43)26-17-11-7-12-18-26)32(49-35(44)27-19-13-8-14-20-27)38(50-24(2)41)28(47-33(42)25-15-9-6-10-16-25)21-22-37(5,45)39(31,38)51-36(29,3)4/h6-20,28-32,45H,21-22H2,1-5H3/t28-,29+,30+,31+,32+,37-,38+,39-/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c4ccccc4)[C@]5(OC(=O)C)[C@H](CC[C@](C)(O)[C@@]15OC2(C)C)OC(=O)c6ccccc6"}, {"compound_id": 3448119, "pref_name": "(+/-)-(1S,3AS,4R,6AR)-1-(2-(BENZO[D][1,3]DIOXOL-5-YL)-7-METHOXY-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)-4-(2,6-DIMETHOXYPHENOXY)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "AQMXXYYWSWDFCF-QJTDDBEMSA-N", "inchi": "InChI=1S/C30H30O11/c1-32-20-5-4-6-21(33-2)28(20)41-29-30(31)14-37-27(18(30)12-36-29)17-10-24-25(11-22(17)34-3)40-26(13-35-24)16-7-8-19-23(9-16)39-15-38-19/h4-11,18,26-27,29,31H,12-15H2,1-3H3/t18-,26?,27-,29-,30-/m1/s1", "smiles": "COc1cccc(OC)c1O[C@H]2OC[C@@H]3[C@H](OC[C@]23O)c4cc5OCC(Oc5cc4OC)c6ccc7OCOc7c6"}, {"compound_id": 2322282, "pref_name": "TARLOXOTINIB", "inchikey": "MUJMYVFVAWFUJL-SNAWJCMRSA-O", "inchi": "InChI=1S/C24H23BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36)/p+1/b5-4+", "smiles": "Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1"}, {"compound_id": 3446950, "pref_name": "N-ETHYL-3-(3-FLUOROBENZYLOXY)-1-METHYL-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "KORLEDXSABKNFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22FN3O2/c1-4-9-21(5-2)17(22)15-11-20(3)19-16(15)23-12-13-7-6-8-14(18)10-13/h6-8,10-11H,4-5,9,12H2,1-3H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCc2cccc(F)c2"}, {"compound_id": 3231669, "pref_name": "1-(4-BROMO-3-NITROPHENYL)ETHAN-1-ONE", "inchikey": "YFVOFFKNHQTQQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3", "smiles": "CC(=O)c1ccc(Br)c(c1)[N+](=O)[O-]"}, {"compound_id": 3210599, "pref_name": "DITHIOTHREITOL", "inchikey": "VHJLVAABSRFDPM-QWWZWVQMSA-N", "inchi": "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1", "smiles": "O[C@H](CS)[C@H](O)CS"}, {"compound_id": 3457685, "pref_name": "3-(4-METHOXYPHENYL)-4-((2-NITROPHENYLAMINO)METHYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "LCLYFMOVNDEONH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O5/c1-24-12-8-6-11(7-9-12)19-15(16(21)25-18-19)10-17-13-4-2-3-5-14(13)20(22)23/h2-9,17H,10H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3ccccc3[N+](=O)[O-]"}, {"compound_id": 3450249, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3-FORMYL-5-METHYLBENZOHYDRAZIDE", "inchikey": "ADEIUYVKYBIUBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O3/c1-6-16-7-9-18(10-8-16)20(26)23-24(22(3,4)5)21(27)19-12-15(2)11-17(13-19)14-25/h7-14H,6H2,1-5H3,(H,23,26)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C=O)c2)C(C)(C)C"}, {"compound_id": 3235476, "pref_name": "2-BUTYLCYCLOHEXANONE", "inchikey": "POYYYXPQBFPUKS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-2-3-6-9-7-4-5-8-10(9)11/h9H,2-8H2,1H3", "smiles": "O=C1CCCCC1CCCC"}, {"compound_id": 3443840, "pref_name": "(E)-1-(4-FLUOROPHENYL)-2-(3-CHLOROPHENYL)ETHENE", "inchikey": "AJDZYQASTHHFTK-SNAWJCMRSA-N", "inchi": "InChI=1S/C14H10ClF/c15-13-3-1-2-12(10-13)5-4-11-6-8-14(16)9-7-11/h1-10H/b5-4+", "smiles": "Fc1ccc(\\C=C\\c2cccc(Cl)c2)cc1"}, {"compound_id": 3208663, "pref_name": "PROPANEPEROXOIC ACID, 2,2-DIMETHYL-, 1-METHYL-1-PHENYLETHYL ESTER", "inchikey": "MHJFWPOZAIOCQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O3/c1-13(2,3)12(15)16-17-14(4,5)11-9-7-6-8-10-11/h6-10H,1-5H3", "smiles": "CC(C)(C)C(=O)OOC(C)(C)c1ccccc1"}, {"compound_id": 3219410, "pref_name": "BENZENE-1,3-DI(SULPHONYL CHLORIDE)", "inchikey": "ALIQZUMMPOYCIS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4Cl2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H", "smiles": "O=S(=O)(Cl)C1=CC=CC(=C1)S(=O)(=O)Cl"}, {"compound_id": 3122932, "pref_name": "CIPEPOFOL", "inchikey": "BMEARIQHWSVDBS-SNVBAGLBSA-N", "inchi": "InChI=1S/C14H20O/c1-9(2)12-5-4-6-13(14(12)15)10(3)11-7-8-11/h4-6,9-11,15H,7-8H2,1-3H3/t10-/m1/s1", "smiles": "CC(C)c1cccc([C@H](C)C2CC2)c1O"}, {"compound_id": 3208602, "pref_name": "VOXERGOLIDE", "inchikey": "GYUHVILBXXBZDS-DJSGYFEHSA-N", "inchi": "InChI=1S/C16H20N2OS/c1-18-8-11(9-20-2)19-16-12-4-3-5-13-15(12)10(7-17-13)6-14(16)18/h3-5,7,11,14,16-17H,6,8-9H2,1-2H3/t11-,14-,16-/m1/s1", "smiles": "CSC[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc([C@H]2O1)c34"}, {"compound_id": 3198310, "pref_name": "3-SULFOBENZOIC ACID", "inchikey": "QMWGSOMVXSRXQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)", "smiles": "OC(=O)c1cc(ccc1)S(=O)(=O)O"}, {"compound_id": 3261194, "pref_name": "4-BENZOYL-3-HYDROXY-1,2-PHENYLENE BIS(6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE)", "inchikey": "HYDGIZNWCBVJIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C33H18N4O10S2/c34-36-24-15-12-19-21(30(24)39)8-4-10-27(19)48(42,43)46-26-17-14-23(29(38)18-6-2-1-3-7-18)32(41)33(26)47-49(44,45)28-11-5-9-22-20(28)13-16-25(37-35)31(22)40/h1-17,41H", "smiles": "[N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OC3=CC=C(C(=O)C=4C=CC=CC4)C(O)=C3OS(=O)(=O)C=5C=CC=C6C(=O)C(=[N+]=[N-])C=CC65)C1=O"}, {"compound_id": 3195455, "pref_name": "(S)-N-{5-[2-(2-AMINO-4-OXO-4,6,7,8-TETRAHYDRO-1H-PYRIMIDO[5,4-B]THIAZIN-6-YL]ETHYL]-2-THENOYL}-L-GLUTAMIC ACID", "inchikey": "OBJZIAQFEFEOHJ-UCBNGSGESA-N", "inchi": "InChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10,13H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H3,19,20,22,23,27)/t9-,10-,13?/m0/s1", "smiles": "NC1=NC(=O)C2=C(NC[C@H](CCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)S2)N1"}, {"compound_id": 3212365, "pref_name": "20-ETHYL-6,16-DIMETHOXY-4-(METHOXYMETHYL)ACONITANE-1,8,14-TRIOL (NEOLINE)", "inchikey": "XRARAKHBJHWUHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)O)COC"}, {"compound_id": 3219791, "pref_name": "BENZO[B]NAPHTHO[2,3-D]THIOPHENE", "inchikey": "UWMISBRPSJFHIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10S/c1-2-6-12-10-16-14(9-11(12)5-1)13-7-3-4-8-15(13)17-16/h1-10H", "smiles": "s1c2c(cccc2)c2c1cc1ccccc1c2"}, {"compound_id": 3443843, "pref_name": "3-(3',4',5'-TRIMETHOXYPHENYL)-1-[3-(4-METHYLPHENYL)-3,4-DIHYDRO-2H-BENZO[E][1,3]OXAZINE-6-YL]-PROPENONE", "inchikey": "INNNQDYBFWHCHU-YRNVUSSQSA-N", "inchi": "InChI=1S/C27H27NO5/c1-18-5-9-22(10-6-18)28-16-21-15-20(8-12-24(21)33-17-28)23(29)11-7-19-13-25(30-2)27(32-4)26(14-19)31-3/h5-15H,16-17H2,1-4H3/b11-7+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc3OCN(Cc3c2)c4ccc(C)cc4)cc(OC)c1OC"}, {"compound_id": 3215182, "pref_name": "1-HYDROXY-6,6-DIMETHYL-3-PENTYL-6A,7,10,10A-TETRAHYDRO-6H-BENZO[C]CHROMENE-9-CARBOXYLIC ACID", "inchikey": "OGXXAQFMAFTSRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8,10-11,15-16,22H,4-7,9,12H2,1-3H3,(H,23,24)", "smiles": "CCCCCc1cc(c2C3CC(=CCC3C(C)(C)Oc2c1)C(=O)O)O"}, {"compound_id": 3234688, "pref_name": "(E)-HEX-3-ENEDINITRILE", "inchikey": "BSVZXPLUMFUWHW-OWOJBTEDSA-N", "inchi": "InChI=1/C6H6N2/c7-5-3-1-2-4-6-8/h1-2H,3-4H2", "smiles": "N#CCC=CCC#N"}, {"compound_id": 3209732, "pref_name": "GIBBERELLIC ACID", "inchikey": "IXORZMNAPKEEDV-VYZICLRESA-N", "inchi": "InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18-,19-/m1/s1", "smiles": "CC12[C@H]3[C@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O"}, {"compound_id": 3435580, "pref_name": "N-(4-METHOXYBENZOYL)-N'-[5-(4'-NITROPHENYL)-2-FUROYL]HYDRAZINE", "inchikey": "RZYBKWYNVAGYMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O6/c1-27-15-8-4-13(5-9-15)18(23)20-21-19(24)17-11-10-16(28-17)12-2-6-14(7-3-12)22(25)26/h2-11H,1H3,(H,20,23)(H,21,24)", "smiles": "COc1ccc(cc1)C(=O)NNC(=O)c2oc(cc2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3196350, "pref_name": "N,N'-METHYLENEBISHEXADECAN-1-AMIDE", "inchikey": "ISKXQFPGZNHRQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(36)34-31-35-33(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3,(H,34,36)(H,35,37)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3438935, "pref_name": "3-BUTYL-1-[2-(4-CHLOROPHENYL)-2-OXOETHYL]QUINAZOLINE-2,4(1H,3H)-DIONE", "inchikey": "AFGXTCZWIBEYSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN2O3/c1-2-3-12-22-19(25)16-6-4-5-7-17(16)23(20(22)26)13-18(24)14-8-10-15(21)11-9-14/h4-11H,2-3,12-13H2,1H3", "smiles": "CCCCN1C(=O)N(CC(=O)c2ccc(Cl)cc2)c3ccccc3C1=O"}, {"compound_id": 3225001, "pref_name": "1,2,3,4,5,6-HEXAHYDRO-1,1,5,5-TETRAMETHYL-7H-2,4A-METHANONAPHTHALEN-7-ONE", "inchikey": "LGSKOQUJWNADCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O/c1-13(2)9-11(16)7-12-14(3,4)10-5-6-15(12,13)8-10/h7,10H,5-6,8-9H2,1-4H3", "smiles": "O=C1C=C2C(C)(C)C3CCC2(C3)C(C)(C)C1"}, {"compound_id": 3427036, "pref_name": "ANTHRANILAMIDE", "inchikey": "PXBFMLJZNCDSMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)", "smiles": "NC(=O)c1ccccc1N"}, {"compound_id": 3427655, "pref_name": "1-(2,2-DIPHENYL-1,3-DIOXOLAN-4-YL)-N,N-DIMETHYLMETHANAMINE OXALATE ", "inchikey": "UINCOSDQYZFOMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO2.C2H2O4/c1-19(2)13-17-14-20-18(21-17,15-9-5-3-6-10-15)16-11-7-4-8-12-16;3-1(4)2(5)6/h3-12,17H,13-14H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CC1COC(O1)(c2ccccc2)c3ccccc3.OC(=O)C(=O)O"}, {"compound_id": 3206603, "pref_name": "GEVILON", "inchikey": "WMJPAYUKEVEBCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c10-7-9(6-8(11)12)4-2-1-3-5-9/h10H,1-7H2,(H,11,12)", "smiles": "[Na+].OCC1(CCCCC1)CC([O-])=O"}, {"compound_id": 3194956, "pref_name": "DIPYRITHIONE", "inchikey": "ZHDBTKPXEJDTTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H", "smiles": "[O-][n+]1ccccc1SSc1cccc[n+]1[O-]"}, {"compound_id": 3261099, "pref_name": "AZULETIL", "inchikey": "NARQSHREEUXZBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)", "smiles": "[Na+].CCc1cc(c2cc(cccc12)C(C)C)[S]([O-])(=O)=O"}, {"compound_id": 3221670, "pref_name": "(+)-(S,S)-6-FLUORO-3,4-DIHYDRO-2-(2-OXIRANYL)-2H-1-BENZOPYRAN", "inchikey": "GVZDIJGBXSDSEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11FO2/c12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2,4-5,10-11H,1,3,6H2", "smiles": "Fc1ccc2OC(CCc2c1)C1CO1"}, {"compound_id": 3442987, "pref_name": "1-ISOPROPYL-4-OXO-7-(PIPERAZIN-1-YL)-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "WIQKJIPASVJHGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O3/c1-11(2)20-10-14(17(22)23)16(21)13-4-3-12(9-15(13)20)19-7-5-18-6-8-19/h3-4,9-11,18H,5-8H2,1-2H3,(H,22,23)", "smiles": "CC(C)N1C=C(C(=O)O)C(=O)c2ccc(cc12)N3CCNCC3"}, {"compound_id": 3459538, "pref_name": "3-(5-CHLORO-1H-INDOL-3-YL)-N-((1,2-DIMETHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL)METHYL)PROPANAMIDE", "inchikey": "WODVFGCVOCCPSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClF3N3O2/c1-13-19(18-10-16(32-23(25,26)27)5-7-21(18)30(13)2)12-29-22(31)8-3-14-11-28-20-6-4-15(24)9-17(14)20/h4-7,9-11,28H,3,8,12H2,1-2H3,(H,29,31)", "smiles": "Cc1c(CNC(=O)CCc2c[nH]c3ccc(Cl)cc23)c4cc(OC(F)(F)F)ccc4n1C"}, {"compound_id": 2324598, "pref_name": "BL-1020", "inchikey": "QLSODQWNKDAMMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33ClN4O2S.ClH/c26-20-8-9-24-22(19-20)30(21-5-1-2-6-23(21)33-24)12-4-11-28-13-15-29(16-14-28)17-18-32-25(31)7-3-10-27;/h1-2,5-6,8-9,19H,3-4,7,10-18,27H2;1H", "smiles": "Cl.NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1"}, {"compound_id": 3441093, "pref_name": "3-CHLORO-5-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "DNSFUANQNNICEV-JXMROGBWSA-N", "inchi": "InChI=1S/C10H11ClN4O2/c11-9-3-8(4-12-5-9)6-14-2-1-13-10(14)7-15(16)17/h3-5,7,13H,1-2,6H2/b10-7+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2cncc(Cl)c2"}, {"compound_id": 3234467, "pref_name": "HEXAHYDROCOUMARIN", "inchikey": "ODFRBYOJLDRSKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H2", "smiles": "O=C1CCC2=C(CCCC2)O1"}, {"compound_id": 2318827, "pref_name": "EMEDASTINE", "inchikey": "KBUZBQVCBVDWKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3", "smiles": "CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21"}, {"compound_id": 3457731, "pref_name": "4-(4-AMINO-6-ETHOXY-5-NITROSOPYRIMIDIN-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "KPQFNABLUHMRMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N6O4S/c1-2-22-11-9(18-19)10(13)16-12(17-11)15-7-3-5-8(6-4-7)23(14,20)21/h3-6H,2H2,1H3,(H2,14,20,21)(H3,13,15,16,17)", "smiles": "CCOc1nc(Nc2ccc(cc2)S(=O)(=O)N)nc(N)c1N=O"}, {"compound_id": 3436395, "pref_name": "N-(5,5-DIMETHYL-2-OXO-2LAMBDA*5*-[1,3,2]DIAZAPHOSPHINAN-2-YL)-4-NITRO-BENZAMIDE", "inchikey": "VIFYCCSUPJQEBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N4O4P/c1-12(2)7-13-21(20,14-8-12)15-11(17)9-3-5-10(6-4-9)16(18)19/h3-6H,7-8H2,1-2H3,(H3,13,14,15,17,20)", "smiles": "CC1(C)CNP(=O)(NC(=O)c2ccc(cc2)[N+](=O)[O-])NC1"}, {"compound_id": 3457837, "pref_name": "5-(2,5-DIMETHOXYSTYRYL)-N-PHENYL-1,3,4-OXADIAZOL-2-AMINE", "inchikey": "OCIWVHAIAULQGF-DHZHZOJOSA-N", "inchi": "InChI=1S/C18H17N3O3/c1-22-15-9-10-16(23-2)13(12-15)8-11-17-20-21-18(24-17)19-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,21)/b11-8+", "smiles": "COc1ccc(OC)c(\\C=C\\c2oc(Nc3ccccc3)nn2)c1"}, {"compound_id": 3448059, "pref_name": "(3S,3AS,6AS,8R,9AS,9BS)-8,9A-DIHYDROXY-3-METHYL-6,9-DIMETHYLENEDECAHYDROAZULENO[4,5-B]FURAN-2(9BH)-ONE", "inchikey": "AHCWOMQBRHIEBK-FYRJOLOESA-N", "inchi": "InChI=1S/C15H20O4/c1-7-4-5-10-8(2)14(17)19-13(10)15(18)9(3)12(16)6-11(7)15/h8,10-13,16,18H,1,3-6H2,2H3/t8-,10-,11-,12+,13-,15+/m0/s1", "smiles": "C[C@H]1[C@@H]2CCC(=C)[C@@H]3C[C@@H](O)C(=C)[C@]3(O)[C@H]2OC1=O"}, {"compound_id": 3446699, "pref_name": "3-(4-(4-CHLOROPHENYL)THIAZOL-2-YL)-2-IMINO-5-(3-NITROBENZYLIDENE)THIAZOLIDIN-4-ONE", "inchikey": "MECJQICLLIKJNG-YAPNPGLHSA-N", "inchi": "InChI=1S/C19H11ClN4O3S2/c20-13-6-4-12(5-7-13)15-10-28-19(22-15)23-17(25)16(29-18(23)21)9-11-2-1-3-14(8-11)24(26)27/h1-10,21H/b16-9-,21-18?", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\2/SC(=N)N(C2=O)c3nc(cs3)c4ccc(Cl)cc4)c1"}, {"compound_id": 3254309, "pref_name": "CYCLEN", "inchikey": "QBPPRVHXOZRESW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2", "smiles": "C1CNCCNCCNCCN1"}, {"compound_id": 3220578, "pref_name": "4-AMINO-3-HYDROXYPYRIDINE SULFATE", "inchikey": "UHYGMFPQJLJNNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O4S/c6-4-1-2-7-3-5(4)11-12(8,9)10/h1-3H,(H2,6,7)(H,8,9,10)", "smiles": "c1c[nH]cc(c1=N)OS(=O)(=O)O"}, {"compound_id": 3452497, "pref_name": "CIS-3-(4-METHOXYPHENYL)-6-STYRYLCOUMARIN", "inchikey": "CDDDVUODUYOENR-FPLPWBNLSA-N", "inchi": "InChI=1S/C24H18O3/c1-26-21-12-10-19(11-13-21)22-16-20-15-18(9-14-23(20)27-24(22)25)8-7-17-5-3-2-4-6-17/h2-16H,1H3/b8-7-", "smiles": "COc1ccc(cc1)C2=Cc3cc(\\C=C/c4ccccc4)ccc3OC2=O"}, {"compound_id": 3201019, "pref_name": "SODIUM BIS(2-METHYLPROPYL)PHOSPHINODITHIOATE", "inchikey": "OJNSBQOHIIYIQN-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H19PS2/c1-7(2)5-9(10,11)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,10,11)", "smiles": "[Na+].CC(C)CP(=S)([S-])CC(C)C"}, {"compound_id": 2127591, "pref_name": "OLEIC ACID", "inchikey": "ZQPPMHVWECSIRJ-KTKRTIGZSA-N", "inchi": "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O"}, {"compound_id": 3197254, "pref_name": "5(4H)-OXAZOLONE, 2,2'-(1,4-PHENYLENE)BIS[4-[(4-METHOXYPHENYL)METHYLENE]-", "inchikey": "XZRFHDOOIZDXFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20N2O6/c1-33-21-11-3-17(4-12-21)15-23-27(31)35-25(29-23)19-7-9-20(10-8-19)26-30-24(28(32)36-26)16-18-5-13-22(34-2)14-6-18/h3-16H,1-2H3/b23-15+,24-16+", "smiles": "COc1ccc(/C=C2/N=C(OC2=O)c2ccc(cc2)C2=N/C(=C/c3ccc(OC)cc3)/C(=O)O2)cc1"}, {"compound_id": 3206242, "pref_name": "NEPTAMUSTINE", "inchikey": "UOAFGUOASVSLPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16ClN3O2/c1-8(2,3)6-10-7(13)12(11-14)5-4-9/h4-6H2,1-3H3,(H,10,13)", "smiles": "CC(C)(C)CNC(=O)N(CCCl)N=O"}, {"compound_id": 3429060, "pref_name": "(E)-1,3-DICHLORO-5-(3-METHOXYSTYRYL)BENZENE ", "inchikey": "DKEUZBJTDBIIIQ-AATRIKPKSA-N", "inchi": "InChI=1S/C15H12Cl2O/c1-18-15-4-2-3-11(9-15)5-6-12-7-13(16)10-14(17)8-12/h2-10H,1H3/b6-5+", "smiles": "COc1cccc(\\C=C\\c2cc(Cl)cc(Cl)c2)c1"}, {"compound_id": 3446407, "pref_name": "ETHYL 2-(5-(3-AMINOBENZYL)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "CKYVCANPTUNTOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4S/c1-2-20-12(17)8-16-13(18)11(21-14(16)19)7-9-4-3-5-10(15)6-9/h3-6,11H,2,7-8,15H2,1H3", "smiles": "CCOC(=O)CN1C(=O)SC(Cc2cccc(N)c2)C1=O"}, {"compound_id": 3243680, "pref_name": "KOTANIN", "inchikey": "CSJOUDOXDHMIAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22O8/c1-11-7-13(27-3)21(23-19(11)15(29-5)9-17(25)31-23)22-14(28-4)8-12(2)20-16(30-6)10-18(26)32-24(20)22/h7-10H,1-6H3", "smiles": "CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)OC)OC"}, {"compound_id": 3432379, "pref_name": "LANSINE", "inchikey": "KSAHTWWUVLYPSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3/c1-18-10-3-4-11-12-5-9(8-17)15(19-2)7-14(12)16-13(11)6-10/h3-8,16H,1-2H3", "smiles": "COc1ccc2c(c1)[nH]c3cc(OC)c(C=O)cc23"}, {"compound_id": 3429296, "pref_name": "BERBERRUBINE", "inchikey": "GLYPKDKODVRYGP-UHFFFAOYSA-O", "inchi": "InChI=1S/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1", "smiles": "COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1O"}, {"compound_id": 3458485, "pref_name": "2-(2-CHLOROPHENYL)-3-(((3-(PYRIDIN-4-YL)-1-(P-TOLYL)-1HPYRAZOL-4-YL)METHYLENE)AMINO)-QUINAZOLIN-4(3H)-ONE", "inchikey": "RGQZXEMOPOIDEF-DPNNOFEESA-N", "inchi": "InChI=1S/C30H21ClN6O/c1-20-10-12-23(13-11-20)36-19-22(28(35-36)21-14-16-32-17-15-21)18-33-37-29(24-6-2-4-8-26(24)31)34-27-9-5-3-7-25(27)30(37)38/h2-19H,1H3/b33-18+", "smiles": "Cc1ccc(cc1)n2cc(\\C=N\\N3C(=O)c4ccccc4N=C3c5ccccc5Cl)c(n2)c6ccncc6"}, {"compound_id": 3435495, "pref_name": "METHYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-CHLOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "XFINMKOWPNMXCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3O4S2/c1-16(2,3)13-19-20(15(22)24-13)10-6-9-11(5-8(10)17)26-14(18-9)25-7-12(21)23-4/h5-6H,7H2,1-4H3", "smiles": "COC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Cl)cc2s1"}, {"compound_id": 3209376, "pref_name": "1-HEXANESULFONYL FLUORIDE", "inchikey": "DNCIDNCRBAKPTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13FO2S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3", "smiles": "CCCCCCS(=O)(=O)F"}, {"compound_id": 3232673, "pref_name": "INERAL", "inchikey": "MBEVSMZJMIQVBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7N3O/c3-2(4)5-1-6/h6H,1H2,(H4,3,4,5)", "smiles": "NC(=N)NCO"}, {"compound_id": 3202368, "pref_name": "DISODIUM 4-[(CHLOROACETYL)AMINO]-2-[[1-(2,5-DICHLORO-4-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE", "inchikey": "NLDPUNQZQQOYAI-UHFFFAOYSA-L", "inchi": "InChI=1/C18H14Cl3N5O8S2.2Na/c1-8-17(18(28)26(25-8)13-5-11(21)15(6-10(13)20)36(32,33)34)24-23-12-4-9(22-16(27)7-19)2-3-14(12)35(29,30)31;;/h2-6,17H,7H2,1H3,(H,22,27)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C(N=NC2C(=O)N(N=C2C)C3=CC(Cl)=C(C=C3Cl)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-])CCl"}, {"compound_id": 3439117, "pref_name": "1-{3-[1-(BENZOTHIAZOL-7-YLAMINO)-BUT-3-ENYL]-INDOL-1-YL}-ETHANONE", "inchikey": "NDZVZIWXSQOJRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3OS/c1-3-7-17(23-19-10-6-9-18-21(19)26-13-22-18)16-12-24(14(2)25)20-11-5-4-8-15(16)20/h3-6,8-13,17,23H,1,7H2,2H3", "smiles": "CC(=O)n1cc(C(CC=C)Nc2cccc3ncsc23)c4ccccc14"}, {"compound_id": 3259721, "pref_name": "BENZENAMINE, 2-METHOXY-3-NITRO-", "inchikey": "GVBUHJSIDPIOBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O3/c1-12-7-5(8)3-2-4-6(7)9(10)11/h2-4H,8H2,1H3", "smiles": "COc1c(cccc1N)[N+](=O)[O-]"}, {"compound_id": 3199554, "pref_name": "ETHYL 3-CARBOXY-1,4-DIMETHYL-1H-PYRROLE-2-ACETATE", "inchikey": "YVNJDVHARWCERO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO4/c1-4-16-9(13)5-8-10(11(14)15)7(2)6-12(8)3/h6H,4-5H2,1-3H3,(H,14,15)", "smiles": "CCOC(=O)Cc1c(C(=O)O)c(C)cn1C"}, {"compound_id": 3233933, "pref_name": "(Z)-P-FLUOROBENZALDEHYDE OXIME", "inchikey": "FSKSLWXDUJVTHE-UITAMQMPSA-N", "inchi": "InChI=1/C7H6FNO/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H", "smiles": "FC1=CC=C(C=NO)C=C1"}, {"compound_id": 3242510, "pref_name": "BISMUTH VANADIUM TETRAOXIDE", "inchikey": "YNOWMDYNXXVJMC-UHFFFAOYSA-N", "inchi": "InChI=1S/Bi.4O.V/q+3;;3*-1;", "smiles": "[Bi+3].[O-][V]([O-])([O-])=O"}, {"compound_id": 3233813, "pref_name": "SEDACRINE", "inchikey": "XPKBUMWSRMMYSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-9,15-17,20H,10-12H2,1-2H3", "smiles": "CC(=O)CC1C=CCC(N1C)CC(C2=CC=CC=C2)O"}, {"compound_id": 3440925, "pref_name": "N-(1,3-BIS((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "WTAOXHZROQPHRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl2N6O2/c16-13-3-1-11(7-18-13)9-21-5-6-22(15(21)20-23(24)25)10-12-2-4-14(17)19-8-12/h1-4,7-8H,5-6,9-10H2", "smiles": "[O-][N+](=O)N=C1N(Cc2ccc(Cl)nc2)CCN1Cc3ccc(Cl)nc3"}, {"compound_id": 3233399, "pref_name": "N-[3-[(3-FLUOROPHENYL)METHYLAMINO]-2-HYDROXYPROPYL]BENZAMIDE", "inchikey": "HNSPHBVGTCNGOE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19FN2O2/c1-20(15-9-5-8-14(18)10-15)12-16(21)11-19-17(22)13-6-3-2-4-7-13/h2-10,16,21H,11-12H2,1H3,(H,19,22)", "smiles": "O=C(NCC(O)CN(C=1C=CC=C(F)C1)C)C=2C=CC=CC2"}, {"compound_id": 3450853, "pref_name": "4-CHLORO-1,3-DIMETHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "MKCGGGPEMJWNSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClF3N5OS/c1-3-4(10)5(18(2)17-3)6(19)14-8-16-15-7(20-8)9(11,12)13/h1-2H3,(H,14,16,19)", "smiles": "Cc1nn(C)c(C(=O)Nc2nnc(s2)C(F)(F)F)c1Cl"}, {"compound_id": 3434601, "pref_name": "1-ALLYL-2-(4-METHYLBENZYLIDENE)-N'-NITROHYDRAZINECARBOXIMIDAMIDE", "inchikey": "HAFRVSQKYKMLBJ-NTEUORMPSA-N", "inchi": "InChI=1S/C12H15N5O2/c1-3-8-16(12(13)15-17(18)19)14-9-11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H2,13,15)/b14-9+", "smiles": "Cc1ccc(\\C=N\\N(CC=C)\\C(=N\\[N+](=O)[O-])\\N)cc1"}, {"compound_id": 3262159, "pref_name": "XINOMILINE", "inchikey": "OHCXSLPXSUWTKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O/c1-5(2)3-8-4(6)7-5/h3H2,1-2H3,(H2,6,7)", "smiles": "CC1(C)COC(=N1)N"}, {"compound_id": 2123914, "pref_name": "ETHAMBUTOL HYDROCHLORIDE", "inchikey": "AUAHHJJRFHRVPV-BZDVOYDHSA-N", "inchi": "InChI=1S/C10H24N2O2.2ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;;/h9-14H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1", "smiles": "CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl"}, {"compound_id": 3446690, "pref_name": "FENOXASULFONE", "inchikey": "ACDZDIIWZVQMIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17Cl2NO4S/c1-4-20-12-6-10(15)9(5-11(12)16)8-22(18,19)13-7-14(2,3)21-17-13/h5-6H,4,7-8H2,1-3H3", "smiles": "CCOc1cc(Cl)c(CS(=O)(=O)C2=NOC(C)(C)C2)cc1Cl"}, {"compound_id": 3447954, "pref_name": "6-ETHYL-2-METHYL-N-(4-(P-TOLYLOXY)BENZYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "WBDOLSYQNUODPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O2/c1-4-18-9-14-21-22(18)26-27(3)23(21)24(28)25-15-17-7-12-20(13-8-17)29-19-10-5-16(2)6-11-19/h5-8,10-13,18H,4,9,14-15H2,1-3H3,(H,25,28)", "smiles": "CCC1CCc2c1nn(C)c2C(=O)NCc3ccc(Oc4ccc(C)cc4)cc3"}, {"compound_id": 3257159, "pref_name": "N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE", "inchikey": "IZWSFJTYBVKZNK-UHFFFAOYSA-O", "inchi": "InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3", "smiles": "CCCCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O"}, {"compound_id": 3229890, "pref_name": "TRISODIUM 2-CHLORO-5-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-[4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]-1H-PYRAZOL-4-YL]AZO]-4-SULPHONATOBENZOATE", "inchikey": "JVWFJQBGRJXMOM-UHFFFAOYSA-K", "inchi": "InChI=1/C19H17ClN4O12S3.3Na/c1-10-17(22-21-15-8-13(19(26)27)14(20)9-16(15)38(30,31)32)18(25)24(23-10)11-2-4-12(5-3-11)37(28,29)7-6-36-39(33,34)35;;;/h2-5,8-9,17H,6-7H2,1H3,(H,26,27)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2C(=O)N(N=C2C)C3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])=C(C=C1Cl)S(=O)(=O)[O-]"}, {"compound_id": 3458767, "pref_name": "3-(ETHOXYIMINO)-3-(4-METHOXYPHENYL)PROPANALO-ETHYL OXIME", "inchikey": "HBKSMOKUDUFZPE-RBYPTUOBSA-N", "inchi": "InChI=1S/C14H20N2O3/c1-4-18-15-11-10-14(16-19-5-2)12-6-8-13(17-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3/b15-11+,16-14-", "smiles": "CCO\\N=C\\C\\C(=N\\OCC)\\c1ccc(OC)cc1"}, {"compound_id": 3248764, "pref_name": "C10 ALCOHOL, 7 EO, 3 PO", "inchikey": "OJUKMTJJAMPHAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O11/c1-5-6-7-8-9-10-11-12-14-41-28-31(2)43-30-33(4)44-29-32(3)42-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-13-34/h31-34H,5-30H2,1-4H3", "smiles": "CCCCCCCCCCOCC(OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3210125, "pref_name": "STANNANE,BROMOTRIPROPYL-", "inchikey": "GQBRIYIRPORZOM-UHFFFAOYSA-M", "inchi": "InChI=1S/3C3H7.BrH.Sn/c3*1-3-2;;/h3*1,3H2,2H3;1H;/q;;;;+1/p-1", "smiles": "[Br]|[Sn](CCC)(CCC)CCC"}, {"compound_id": 3444573, "pref_name": "2,5-BIS(2'-FLUOROANILINO)-3,6-DICHLORO-1,4-BENZOQUINONE", "inchikey": "XAGKQQFBEUXZGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10Cl2F2N2O2/c19-13-15(23-11-7-3-1-5-9(11)21)17(25)14(20)16(18(13)26)24-12-8-4-2-6-10(12)22/h1-8,23-24H", "smiles": "Fc1ccccc1NC2=C(Cl)C(=O)C(=C(Cl)C2=O)Nc3ccccc3F"}, {"compound_id": 3235997, "pref_name": "C.I. PIGMENT RED 170", "inchikey": "BGVYDWVAGZBEMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H22N4O4/c1-2-34-22-10-6-5-9-21(22)28-26(33)20-15-17-7-3-4-8-19(17)23(24(20)31)30-29-18-13-11-16(12-14-18)25(27)32/h3-15,31H,2H2,1H3,(H2,27,32)(H,28,33)", "smiles": "O=C(N)C1=CC=C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC=4C=CC=CC4OCC)C=C1"}, {"compound_id": 3213519, "pref_name": "4,4'-BIS[(4-ETHOXYPHENYL)AZO]STILBENE-2,2'-DISULPHONIC ACID", "inchikey": "AVERNFJXXRIVQN-XSDYUOFFSA-N", "inchi": "InChI=1/C30H28N4O8S2/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40)", "smiles": "CCOc1ccc(cc1)N=Nc4ccc(/C=C/c3ccc(N=Nc2ccc(OCC)cc2)cc3S(O)(=O)=O)c(c4)S(O)(=O)=O"}, {"compound_id": 3203309, "pref_name": "DISODIUM 5-[[4-[[2,6-DIHYDROXY-3-[[2-HYDROXY-5-[(3-SULPHONATOPHENYL)AZO]PHENYL]AZO]PHENYL]AZO]BENZOYL]AMINO]SALICYLATE", "inchikey": "ABTPGIOEJSPPAW-UHFFFAOYSA-L", "inchi": "InChI=1/C32H23N7O10S.2Na/c40-26-11-8-19(15-23(26)32(45)46)33-31(44)17-4-6-18(7-5-17)34-39-29-28(42)13-10-24(30(29)43)37-38-25-16-21(9-12-27(25)41)36-35-20-2-1-3-22(14-20)50(47,48)49;;/h1-16,40-43H,(H,33,44)(H,45,46)(H,47,48,49);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(=CC=C1O)NC(=O)C2=CC=C(N=NC=3C(O)=CC=C(N=NC4=CC(N=NC5=CC=CC(=C5)S(=O)(=O)[O-])=CC=C4O)C3O)C=C2"}, {"compound_id": 3253233, "pref_name": "GLYCINE, N-ETHYL-N-[(TRIDECAFLUOROHEXYL)SULFONYL]-, ETHYL ESTER", "inchikey": "CTKLJYAZSQZYAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12F13NO4S/c1-3-26(5-6(27)30-4-2)31(28,29)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3-5H2,1-2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)OCC)C"}, {"compound_id": 3223243, "pref_name": "2,3-DIMETHYLBUTANE-1,2-DIOL", "inchikey": "SQLSBTNINKQQPG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O2/c1-5(2)6(3,8)4-7/h5,7-8H,4H2,1-3H3", "smiles": "OCC(O)(C)C(C)C"}, {"compound_id": 3436400, "pref_name": "(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYL-9-(4,7,7-TRIMETHYL-3-OXO-2-OXABICYCLO[2.2.1]HEPTANE-1-CARBONYLOXY)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID", "inchikey": "DIAWWXXSLHRYBN-WQTZNGSMSA-N", "inchi": "InChI=1S/C40H62O6/c1-23(2)24-13-18-39(30(41)42)21-19-36(8)25(29(24)39)11-12-27-35(7)16-15-28(33(3,4)26(35)14-17-37(27,36)9)45-32(44)40-22-20-38(10,31(43)46-40)34(40,5)6/h23-29H,11-22H2,1-10H3,(H,41,42)/t24-,25+,26-,27+,28-,29+,35-,36+,37+,38?,39-,40?/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C67CCC(C)(C(=O)O6)C7(C)C)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O"}, {"compound_id": 3236223, "pref_name": "4-FLUORO-3-METHOXYBENZALDEHYDE", "inchikey": "NALVGTOMKSKFFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3", "smiles": "COc1cc(C=O)ccc1F"}, {"compound_id": 3434789, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL UNDECANOATE", "inchikey": "AVALNWDQHHXGNO-JHMXWDHMSA-N", "inchi": "InChI=1S/C25H36O5/c1-4-5-6-7-8-9-10-11-12-21(26)29-20-13-15-25(3)22(18(20)2)24(27)30-23(25)19-14-16-28-17-19/h14,16-17,20,23H,4-13,15H2,1-3H3/t20-,23+,25-/m1/s1", "smiles": "CCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](OC(=O)C2=C1C)c3cocc3"}, {"compound_id": 3205653, "pref_name": "TRISODIUM 8-[(3-AMINO-4-METHYLBENZOYL)AMINO]NAPHTHALENE-1,3,5-TRISULPHONATE", "inchikey": "BXBFOMQNPGQPJK-UHFFFAOYSA-K", "inchi": "InChI=1/C18H16N2O10S3.3Na/c1-9-2-3-10(6-13(9)19)18(21)20-14-4-5-15(32(25,26)27)12-7-11(31(22,23)24)8-16(17(12)14)33(28,29)30;;;/h2-8H,19H2,1H3,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(C2=CC(=CC(=C12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C3=CC=C(C(N)=C3)C"}, {"compound_id": 3456225, "pref_name": "6-METHYL-2-(PHENYLAMINO)PYRIMIDIN-4-YL DIMETHYLCARBAMATE", "inchikey": "KWAWQALZXPNAHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O2/c1-10-9-12(20-14(19)18(2)3)17-13(15-10)16-11-7-5-4-6-8-11/h4-9H,1-3H3,(H,15,16,17)", "smiles": "CN(C)C(=O)Oc1cc(C)nc(Nc2ccccc2)n1"}, {"compound_id": 3454558, "pref_name": "(S)-N-(3-METHOXY-4-(PENT-2-YNYLOXY)PHENETHYL)-2-(METHYLSULFONAMIDO)PENTANAMIDE", "inchikey": "YOKZNYLBRBFZPQ-KRWDZBQOSA-N", "inchi": "InChI=1S/C20H30N2O5S/c1-5-7-8-14-27-18-11-10-16(15-19(18)26-3)12-13-21-20(23)17(9-6-2)22-28(4,24)25/h10-11,15,17,22H,5-6,9,12-14H2,1-4H3,(H,21,23)/t17-/m0/s1", "smiles": "CCC[C@H](NS(=O)(=O)C)C(=O)NCCc1ccc(OCC#CCC)c(OC)c1"}, {"compound_id": 3251443, "pref_name": "DESISOPROPYL IPRODIONE", "inchikey": "NSIPVRNFRCMFTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2N3O3/c11-5-1-6(12)3-7(2-5)15-8(16)4-14(9(13)17)10(15)18/h1-3H,4H2,(H2,13,17)", "smiles": "NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2"}, {"compound_id": 3458369, "pref_name": "4-[6-(4-CHLOROPHENYL)-3-(4-METHYLPHENYL)-4-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "BXTPIOYKYSFLBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18ClF3N4O2S/c1-15-2-4-17(5-3-15)24-23-21(26(28,29)30)14-22(16-6-8-18(27)9-7-16)32-25(23)34(33-24)19-10-12-20(13-11-19)37(31,35)36/h2-14H,1H3,(H2,31,35,36)", "smiles": "Cc1ccc(cc1)c2nn(c3ccc(cc3)S(=O)(=O)N)c4nc(cc(c24)C(F)(F)F)c5ccc(Cl)cc5"}, {"compound_id": 3252696, "pref_name": "[1-(3,4-DICHLOROPHENYL)ETHYL]HYDRAZINE", "inchikey": "ZHVMMRGELMHLJB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10Cl2N2/c1-5(12-11)6-2-3-7(9)8(10)4-6/h2-5,12H,11H2,1H3", "smiles": "ClC1=CC=C(C=C1Cl)C(NN)C"}, {"compound_id": 3232404, "pref_name": "2-[(8S,9R)-9-HYDROXY-2-OXO-8,9-DIHYDRO-2H-FURO[2,3-H][1]BENZOPYRAN-8-YL]PROPAN-2-YL BETA-D-GLUCOPYRANOSIDE", "inchikey": "ALEQYOXVXJKFOM-KTZZUYPUSA-N", "inchi": "InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1", "smiles": "CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC2=C([C@H]1O)C1=C(C=C2)C=CC(=O)O1"}, {"compound_id": 3237987, "pref_name": "BENZENESULFONAMIDE, 3-AMINO-4-HYDROXY-N-METHYL-", "inchikey": "NFNLMGYLSDEJKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O3S/c1-9-13(11,12)5-2-3-7(10)6(8)4-5/h2-4,9-10H,8H2,1H3", "smiles": "CNS(=O)(=O)c1ccc(O)c(N)c1"}, {"compound_id": 3443128, "pref_name": "2-(3'-P-ANISYL-SYDNON-4'-YLIDENE)-5-PHENYL-[1,3,4]-THIADIAZOL-2-YL-AMINE", "inchikey": "DGBBJDUGDHKTAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N5O3S/c1-25-14-9-7-13(8-10-14)23-15(17(24)26-22-23)11-19-18-21-20-16(27-18)12-5-3-2-4-6-12/h2-11H,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2\\C=N\\c3nnc(s3)c4ccccc4"}, {"compound_id": 3257421, "pref_name": "9-FLUORO-11\u00df,17,21-TRIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-NONANOATE", "inchikey": "AWDSCRBRERQCNU-DXPBGWFQSA-N", "inchi": "InChI=1/C31H45FO6/c1-5-6-7-8-9-10-11-27(36)38-19-26(35)31(37)20(2)16-24-23-13-12-21-17-22(33)14-15-28(21,3)30(23,32)25(34)18-29(24,31)4/h14-15,17,20,23-25,34,37H,5-13,16,18-19H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)CCCCCCCC)C4(C)CC(O)C32F)C"}, {"compound_id": 3201066, "pref_name": "C.I. VAT ORANGE 3", "inchikey": "HTENFZMEHKCNMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H8Br2O2/c23-15-7-14-19-17-9(15)3-1-5-11(17)21(25)13-8-16(24)10-4-2-6-12(22(14)26)18(10)20(13)19/h1-8H", "smiles": "Brc1cc2c3c4c1cccc4c(=O)c1cc(Br)c4cccc(c4c31)c2=O"}, {"compound_id": 3233254, "pref_name": "2(1H)-QUINOLINONE, 7-AMINO-4-METHYL-", "inchikey": "MJXYFLJHTUSJGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O/c1-6-4-10(13)12-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3,(H,12,13)", "smiles": "Cc1cc(=O)[nH]c2c1ccc(N)c2"}, {"compound_id": 3219085, "pref_name": "FRADAFIBAN", "inchikey": "IKZACQMAVUIGPY-HOTGVXAUSA-N", "inchi": "InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)/t15-,16-/m0/s1", "smiles": "N=C(N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3)cc2)cc1"}, {"compound_id": 3431731, "pref_name": "4,4'-(3,3'-(9-OXO-9H-FLUORENE-2,7-DIYL)BIS(AZANEDIYL)BIS(3-OXOPROPANE-3,1-DIYL))BIS(4-METHYLMORPHOLIN-4-IUM)", "inchikey": "DRARXLHHXLUMEP-UHFFFAOYSA-P", "inchi": "InChI=1S/C29H36N4O5/c1-32(11-15-37-16-12-32)9-7-27(34)30-21-3-5-23-24-6-4-22(20-26(24)29(36)25(23)19-21)31-28(35)8-10-33(2)13-17-38-18-14-33/h3-6,19-20H,7-18H2,1-2H3/p+2", "smiles": "C[N+]1(CCC(=O)Nc2ccc3c4ccc(NC(=O)CC[N+]5(C)CCOCC5)cc4C(=O)c3c2)CCOCC1"}, {"compound_id": 3458170, "pref_name": "3,5-DIAMINO-1-(6''-FLUOROBENZOTHIAZOL-2''-YL)-4-(4'-FLUOROPHENYLAZO)PYRAZOLE", "inchikey": "UXSAFFXXBVXODU-GHVJWSGMSA-N", "inchi": "InChI=1S/C16H11F2N7S/c17-8-1-4-10(5-2-8)22-23-13-14(19)24-25(15(13)20)16-21-11-6-3-9(18)7-12(11)26-16/h1-7H,20H2,(H2,19,24)/b23-22+", "smiles": "Nc1nn(c(N)c1N=Nc2ccc(F)cc2)c3nc4ccc(F)cc4s3"}, {"compound_id": 3251972, "pref_name": "2,2,4-TRIMETHYLPENT-3-EN-1-OL", "inchikey": "BIIWBYUXAOCDCC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-7(2)5-8(3,4)6-9/h5,9H,6H2,1-4H3", "smiles": "OCC(C=C(C)C)(C)C"}, {"compound_id": 3436466, "pref_name": "2-{2-[4-(4-METHYLPHENYL)PIPERAZIN-1-YL]ETHOXY}BENZAMIDE", "inchikey": "QWWRAVKGUGDYJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O2/c1-16-6-8-17(9-7-16)23-12-10-22(11-13-23)14-15-25-19-5-3-2-4-18(19)20(21)24/h2-9H,10-15H2,1H3,(H2,21,24)", "smiles": "Cc1ccc(cc1)N2CCN(CCOc3ccccc3C(=O)N)CC2"}, {"compound_id": 3432287, "pref_name": "2,6-DI(FURAN-2-YL)-3,5-DIMETHYLPIPERIDIN-4-ONE", "inchikey": "DJJVQCGLMLNPSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO3/c1-9-13(11-5-3-7-18-11)16-14(10(2)15(9)17)12-6-4-8-19-12/h3-10,13-14,16H,1-2H3", "smiles": "CC1C(NC(C(C)C1=O)c2occc2)c3occc3"}, {"compound_id": 3218650, "pref_name": "O-TOLUOHYDRAZIDE", "inchikey": "KFXLXEQCRFGDRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-6-4-2-3-5-7(6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)", "smiles": "Cc1c(cccc1)C(=O)NN"}, {"compound_id": 3206576, "pref_name": "10-AMINO-4-DECENOIC ACID", "inchikey": "OLESZPAIEMMCPW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19NO2/c11-9-7-5-3-1-2-4-6-8-10(12)13/h2,4H,1,3,5-9,11H2,(H,12,13)", "smiles": "O=C(O)CCC=CCCCCCN"}, {"compound_id": 3252574, "pref_name": "2-CHLOROETHYLTRIISOPROPOXYSILANE", "inchikey": "DDLMFVOFOCTELA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H25ClO3Si/c1-9(2)13-16(8-7-12,14-10(3)4)15-11(5)6/h9-11H,7-8H2,1-6H3", "smiles": "ClCC[Si](OC(C)C)(OC(C)C)OC(C)C"}, {"compound_id": 3259812, "pref_name": "1-(CHLOROMETHYL)-2-METHYLBENZENE", "inchikey": "VQRBXYBBGHOGFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3", "smiles": "Cc1c(CCl)cccc1"}, {"compound_id": 3250558, "pref_name": "1,3-BENZENEDIOL, 5-PENTADECYL-", "inchikey": "KVVSCMOUFCNCGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3", "smiles": "CCCCCCCCCCCCCCCc1cc(O)cc(O)c1"}, {"compound_id": 3210574, "pref_name": "BUCOLOME", "inchikey": "DVEQCIBLXRSYPH-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19)/t11-/m1/s1", "smiles": "CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O"}, {"compound_id": 3443287, "pref_name": "3-BENZYL-2-(4-METHYLSULFONYLPHENYL)-1,3-THIAZOLIDINE 4(5H)-ONE", "inchikey": "TZHVQEQCPJGUKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO3S2/c1-23(20,21)15-9-7-14(8-10-15)17-18(16(19)12-22-17)11-13-5-3-2-4-6-13/h2-10,17H,11-12H2,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)C2SCC(=O)N2Cc3ccccc3"}, {"compound_id": 3255408, "pref_name": "NANDROLONE PROPIONATE", "inchikey": "LGRKCTFWUWAKON-RRFJAZBJSA-N", "inchi": "InChI=1S/C21H30O3/c1-3-20(23)24-19-9-8-18-17-6-4-13-12-14(22)5-7-15(13)16(17)10-11-21(18,19)2/h12,15-19H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,21-/m0/s1", "smiles": "CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C"}, {"compound_id": 3194557, "pref_name": "POLY(PROPYLENE GLYCOL AZELATE)", "inchikey": "FNSYDPIUFNHOJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4.C3H8O2/c10-8(11)6-4-2-1-3-5-7-9(12)13;1-3(5)2-4/h1-7H2,(H,10,11)(H,12,13);3-5H,2H2,1H3", "smiles": "CC(O)CO.OC(=O)CCCCCCCC(O)=O"}, {"compound_id": 3238902, "pref_name": "TETRASODIUM 4,4'-BIS[[4-[BIS(2-HYDROXYETHYL)AMINO]-6-(4-SULPHONATOANILINO)-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE]", "inchikey": "CPZFDTYTCMAAQX-UHFFFAOYSA-J", "smiles": "[Na+].[Na+].[Na+].[Na+].OCCN(CCO)c1nc(Nc2ccc(cc2)S([O-])(=O)=O)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccc(cc5)S([O-])(=O)=O)nc(n4)N(CCO)CCO)cc3S([O-])(=O)=O)c(c2)S([O-])(=O)=O)n1"}, {"compound_id": 3222976, "pref_name": "BENZENE, 1-ISOCYANATO-3-NITRO-", "inchikey": "GFFGYTMCNVMFAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-4H", "smiles": "[O-][N+](=O)c1cc(ccc1)N=C=O"}, {"compound_id": 3229244, "pref_name": "CHLORPROMAZINE SULPHOXIDE", "inchikey": "QEPPAOXKZOTMPM-UHFFFAOYSA-N", "inchi": "InChI=InChI=1S/C17H19ClN2OS/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)22(21)17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/t22-/m1/s1", "smiles": "CN(C)CCCN1c2ccccc2S(=O)c2ccc(Cl)cc12"}, {"compound_id": 3215638, "pref_name": "PEROXYACETYL NITRATE", "inchikey": "VGQXTTSVLMQFHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3NO5/c1-2(4)7-8-3(5)6/h1H3", "smiles": "CC(=O)OO[N+](=O)[O-]"}, {"compound_id": 3435567, "pref_name": "2-(2-CHLOROPHENYL)-5-(5-(4-FLUOROPHENYL)FURAN-2-YL)-1,3,4-OXADIAZOLE", "inchikey": "GPGDKCSPIBSVCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10ClFN2O2/c19-14-4-2-1-3-13(14)17-21-22-18(24-17)16-10-9-15(23-16)11-5-7-12(20)8-6-11/h1-10H", "smiles": "Fc1ccc(cc1)c2oc(cc2)c3oc(nn3)c4ccccc4Cl"}, {"compound_id": 3428163, "pref_name": "TRIMETHYL-TETRADECYL-AMMONIUM CHLORIDE", "inchikey": "CEYYIKYYFSTQRU-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H38N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3438577, "pref_name": "N'-BENZYLIDENE-4-FLUOROBENZOHYDRAZIDE", "inchikey": "WFTMUPMNCOTYAC-MHWRWJLKSA-N", "inchi": "InChI=1S/C14H11FN2O/c15-13-8-6-12(7-9-13)14(18)17-16-10-11-4-2-1-3-5-11/h1-10H,(H,17,18)/b16-10+", "smiles": "Fc1ccc(cc1)C(=O)N\\N=C\\c2ccccc2"}, {"compound_id": 3208543, "pref_name": "OXACYCLOHEPTADEC-10-EN-2-ONE", "inchikey": "QILMAYXCYBTEDM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2", "smiles": "O=C1CCCCCCCC=C/CCCCCCO1"}, {"compound_id": 2126067, "pref_name": "BRANAPLAM", "inchikey": "STWTUEAWRAIWJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)", "smiles": "CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1"}, {"compound_id": 3427715, "pref_name": "2,5-DIBUTYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "STODEQQYGGTXOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N7O/c1-3-5-11-22-27-31(16-6-4-2)24(32)30(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)23-25-28-29-26-23/h7-10,12-15H,3-6,11,16-17H2,1-2H3,(H,25,26,28,29)", "smiles": "CCCCN1N=C(CCCC)N(Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C1=O"}, {"compound_id": 3446042, "pref_name": "(S)-3-(3-BENZYL-1-(4-METHOXYBENZYL)UREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "HZDZRPCJPOESGW-ULUWBBDRSA-N", "inchi": "InChI=1S/C27H35N3O7/c1-27(2)36-24-23(34-4)22(35-25(24)37-27)20(14-21(28)31)30(16-18-10-12-19(33-3)13-11-18)26(32)29-15-17-8-6-5-7-9-17/h5-13,20,22-25H,14-16H2,1-4H3,(H2,28,31)(H,29,32)/t20-,22+,23-,24+,25+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(Cc3ccc(OC)cc3)C(=O)NCc4ccccc4"}, {"compound_id": 3241076, "pref_name": "2-AMINO-3,4-DIMETHYLBENZOIC ACID", "inchikey": "MUOBMUYSNYMSDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,10H2,1-2H3,(H,11,12)", "smiles": "Cc1ccc(C(O)=O)c(N)c1C"}, {"compound_id": 3237905, "pref_name": "2-PROPYN-1-AMINE, N,N-DIETHYL-", "inchikey": "JZJXKEWVUBVOEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3", "smiles": "CCN(CC)CC#C"}, {"compound_id": 3230883, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-HYDROXY-5-[[4-[[4-[[5-HYDROXY-6-[(2-METHOXY-5-SULFOPHENYL)AZO]-7-SULFO-2-NAPHTHALENYL]AMINO]-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-5-METHOXY-2-METHYLPHENYL]AZO]-, TETRASODIUM SALT", "inchikey": "ALPKFOALTCELEH-UHFFFAOYSA-J", "inchi": "InChI=1/C44H36N10O16S4.4Na/c1-22-13-32(37(70-3)21-31(22)51-53-34-19-28(72(60,61)62)15-24-16-29(73(63,64)65)20-35(55)39(24)34)47-44-49-42(45-25-7-5-4-6-8-25)48-43(50-44)46-26-9-11-30-23(14-26)17-38(74(66,67)68)40(41(30)56)54-52-33-18-27(71(57,58)59)10-12-36(33)69-2;;;;/h4-21,55-56H,1-3H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H3,45,46,47,48,49,50);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(OC)C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC4=NC(=NC(=N4)NC5=CC(=C(N=NC=6C=C(C=C7C=C(C=C(O)C67)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C5OC)C)NC=8C=CC=CC8)=C1"}, {"compound_id": 3255017, "pref_name": "2,2-BIS(4-FLUOROPHENYL)TETRAHYDROFURAN", "inchikey": "YWMMTVPVYNHPTG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14F2O/c17-14-6-2-12(3-7-14)16(10-1-11-19-16)13-4-8-15(18)9-5-13/h2-9H,1,10-11H2", "smiles": "FC1=CC=C(C=C1)C2(OCCC2)C3=CC=C(F)C=C3"}, {"compound_id": 3230485, "pref_name": "BETA-ACETYLDIGOXIN", "inchikey": "NREAGDHHMSOWKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H66O15/c1-20-38(55-23(4)44)30(45)17-36(53-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)52-35(16-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(48)42(6)27(10-12-43(28,42)50)24-13-34(49)51-19-24/h13,20-22,25-33,35-40,45-48,50H,7-12,14-19H2,1-6H3", "smiles": "CC1OC(CC(O)C1OC2CC(O)C(OC3CC(O)C(OC(C)=O)C(C)O3)C(C)O2)OC4CCC5(C)C(CCC6C5CC(O)C7(C)C(CCC67O)C8=CC(=O)OC8)C4"}, {"compound_id": 3258906, "pref_name": "PROPIONAMIDINE HYDROCHLORIDE", "inchikey": "DFWRZHZPJJAJMX-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8N2.ClH/c1-2-3(4)5;/h2H2,1H3,(H3,4,5);1H", "smiles": "Cl.N=C(N)CC"}, {"compound_id": 3233035, "pref_name": "4-[(4-CHLOROPHENYL)SULFANYL]THIOPHENE-3-CARBOXYLIC ACID", "inchikey": "UKDSGGJQRSNTHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClO2S2/c12-7-1-3-8(4-2-7)16-10-6-15-5-9(10)11(13)14/h1-6H,(H,13,14)", "smiles": "C1=CC(=CC=C1SC2=CSC=C2C(=O)O)Cl"}, {"compound_id": 3433924, "pref_name": "3-(ETHOXYCARBONYL)BUT-3-EN-2-YL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE", "inchikey": "IJLPFYAWLBQCEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClF3NO7/c1-4-31-19(27)11(2)12(3)32-20(28)15-10-14(6-7-17(15)26(29)30)33-18-8-5-13(9-16(18)22)21(23,24)25/h5-10,12H,2,4H2,1,3H3", "smiles": "CCOC(=O)C(=C)C(C)OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3257303, "pref_name": "DI-TERT-BUTYL AZODICARBOXYLATE", "inchikey": "QKSQWQOAUQFORH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18N2O4/c1-9(2,3)15-7(13)11-12-8(14)16-10(4,5)6/h1-6H3", "smiles": "O=C(N=NC(=O)OC(C)(C)C)OC(C)(C)C"}, {"compound_id": 3239873, "pref_name": "5-PHENYLAZOPYRIMIDINE-4,6-DIAMINE", "inchikey": "SNBUOLJXURTGNE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10N6/c11-9-8(10(12)14-6-13-9)16-15-7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)", "smiles": "N(=NC=1C(=NC=NC1N)N)C=2C=CC=CC2"}, {"compound_id": 3455661, "pref_name": "5-O-TOLYL-2-(4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "ATBGLBBCUWGSQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N2O2S/c1-10-4-2-3-5-13(10)14-20-15(22)21(24-14)11-6-8-12(9-7-11)23-16(17,18)19/h2-9H,1H3", "smiles": "Cc1ccccc1C2=NC(=O)N(S2)c3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3208524, "pref_name": "2-CHLORO-6-FLUOROBENZALDEHYDE", "inchikey": "OACPOWYLLGHGCR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4ClFO/c8-6-2-1-3-7(9)5(6)4-10/h1-4H", "smiles": "O=CC=1C(F)=CC=CC1Cl"}, {"compound_id": 3212743, "pref_name": "(2,2-DIETHOXYETHYL)GUANIDINIUM SULPHATE", "inchikey": "ZLOPIFKNSKCBBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17N3O2/c1-3-11-6(12-4-2)5-10-7(8)9/h6H,3-5H2,1-2H3,(H4,8,9,10)", "smiles": "CCOC(CN=C(N)N)OCC.O[S](O)(=O)=O;CCOC(CN=C(N)N)OCC"}, {"compound_id": 3196063, "pref_name": "3-BENZYLIDENEPHTHALIDE", "inchikey": "YRTPZXMEBGTPLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H", "smiles": "O=C1OC(=Cc2ccccc2)/c3ccccc13"}, {"compound_id": 3448892, "pref_name": "SORGOLACTONE", "inchikey": "KHSREFIWULNDAB-YCUBLIQYSA-N", "inchi": "InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14+,16-/m0/s1", "smiles": "C[C@H]1CCCC2=C1[C@H]3OC(=O)\\C(=C\\O[C@@H]4OC(=O)C(=C4)C)\\[C@H]3C2"}, {"compound_id": 3259736, "pref_name": "PYRITHIONE SODIUM", "inchikey": "XNRNJIIJLOFJEK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H4NOS.Na/c7-6-4-2-1-3-5(6)8;/h1-4H;/q-1;+1", "smiles": "[Na+].[O-]N1C=CC=CC1=S"}, {"compound_id": 3222506, "pref_name": "THYMIDINE 5'-TRIPHOSPHATE", "inchikey": "NHVNXKFIZYSCEB-XLPZGREQSA-N", "inchi": "InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1", "smiles": "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)/C(=C/1)C)CC2O"}, {"compound_id": 3218905, "pref_name": "CEFBUPERAZONE", "inchikey": "SMSRCGPDNDCXFR-CYWZMYCQSA-N", "inchi": "InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1", "smiles": "CCN1CCN(C(=O)C1=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@]2([C@@H]3N(C2=O)C(=C(CS3)CSc4nnnn4C)C(=O)O)OC"}, {"compound_id": 3428601, "pref_name": "2,3-BIS(3-HYDROXYPHENYL)SUCCINONITRILE ", "inchikey": "UMROKGUTNSZNIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O2/c17-9-15(11-3-1-5-13(19)7-11)16(10-18)12-4-2-6-14(20)8-12/h1-8,15-16,19-20H", "smiles": "Oc1cccc(c1)C(C#N)C(C#N)c2cccc(O)c2"}, {"compound_id": 3226873, "pref_name": "LINAROTENE", "inchikey": "SHAMKGHBEVGYHQ-OCOZRVBESA-N", "inchi": "InChI=1S/C23H30N2O2S/c1-16(24-25-18-8-10-19(11-9-18)28(6,26)27)17-7-12-20-21(15-17)23(4,5)14-13-22(20,2)3/h7-12,15-16H,13-14H2,1-6H3/b25-24+", "smiles": "CC(=N/Nc1ccc(cc1)[S](C)(=O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C"}, {"compound_id": 3436964, "pref_name": "METHYL 2-(HYDROXY(THIOPHEN-2-YL)METHYL)OXIRANE-2-CARBOXYLATE", "inchikey": "BLRHDOFDBJVAOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4S/c1-12-8(11)9(5-13-9)7(10)6-3-2-4-14-6/h2-4,7,10H,5H2,1H3", "smiles": "COC(=O)C1(CO1)C(O)c2cccs2"}, {"compound_id": 3445997, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID(4-FLUORO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "RFXNKSPZBZCELW-CIAFOILYSA-N", "inchi": "InChI=1S/C19H15FN2O2/c20-16-10-8-14(9-11-16)12-21-22-19(23)13-24-18-7-3-5-15-4-1-2-6-17(15)18/h1-12H,13H2,(H,22,23)/b21-12+", "smiles": "Fc1ccc(\\C=N\\NC(=O)COc2cccc3ccccc23)cc1"}, {"compound_id": 3247619, "pref_name": "1H-IMIDAZOLE-4-CARBOXYLIC ACID, 2,3-DIHYDRO-3-METHYL-2-THIOXO-", "inchikey": "LFWHYTJUOBEPMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2S/c1-7-3(4(8)9)2-6-5(7)10/h2H,1H3,(H,6,10)(H,8,9)", "smiles": "Cn1c(=S)[nH]cc1C(=O)O"}, {"compound_id": 3257104, "pref_name": "3-CYCLOHEXENE-1-CARBOXALDEHYDE", "inchikey": "DCFDVJPDXYGCOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2", "smiles": "O=CC1CCC=CC1"}, {"compound_id": 3203335, "pref_name": "5A-PREGNANE", "inchikey": "JWMFYGXQPXQEEM-GCOKGBOCSA-N", "inchi": "InChI=1/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3", "smiles": "CCC1CCC2C3CCC4CCCCC4(C)C3CCC12C"}, {"compound_id": 3249395, "pref_name": "PROPANOIC ACID, 2-HYDROXY-, (3Z)-3-HEXEN-1-YL ESTER", "inchikey": "NNLLMULULOBXBY-PLNGDYQASA-N", "inchi": "InChI=1S/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4-", "smiles": "CCC=C/CCOC(=O)C(C)O"}, {"compound_id": 2124038, "pref_name": "FLUTICASONE FUROATE", "inchikey": "XTULMSXFIHGYFS-VLSRWLAYSA-N", "inchi": "InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF"}, {"compound_id": 3206992, "pref_name": "SULFOXAFLOR METABOLITE (X11596066)", "inchikey": "SMZCIFQBUAWRNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8F3N/c1-2-6-3-4-7(12-5-6)8(9,10)11/h3-5H,2H2,1H3", "smiles": "CCC1=CN=C(C=C1)C(F)(F)F"}, {"compound_id": 3262160, "pref_name": "DISODIUM HEXADEC-2-ENYLSUCCINATE", "inchikey": "DEETVFJENALINC-UHFFFAOYSA-L", "inchi": "InChI=1/C20H36O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22;;/h14-15,18H,2-13,16-17H2,1H3,(H,21,22)(H,23,24);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])CC(C(=O)[O-])CC=CCCCCCCCCCCCCC"}, {"compound_id": 3453999, "pref_name": "4-(ALLYLOXY)BENZIMIDAMIDE HYDROCHLORIDE", "inchikey": "YLCBNMSTEQXEIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O.ClH/c1-2-7-13-9-5-3-8(4-6-9)10(11)12;/h2-6H,1,7H2,(H3,11,12);1H", "smiles": "Cl.NC(=N)c1ccc(OCC=C)cc1"}, {"compound_id": 3436709, "pref_name": "(2-(4-FLUOROPHENYL)ETHYLIDENE)HYDRAZINE", "inchikey": "HCYNXIOHJMVWCK-IZZDOVSWSA-N", "inchi": "InChI=1S/C8H9FN2/c9-8-3-1-7(2-4-8)5-6-11-10/h1-4,6H,5,10H2/b11-6+", "smiles": "N\\N=C\\Cc1ccc(F)cc1"}, {"compound_id": 3241884, "pref_name": "BEMITRADINE", "inchikey": "OZSPQIXKOVJJGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5O/c1-2-21-9-8-12-13(11-6-4-3-5-7-11)19-15(16)20-14(12)17-10-18-20/h3-7,10H,2,8-9H2,1H3,(H2,16,19)", "smiles": "CCOCCc1c2ncnn2c(N)nc1c3ccccc3"}, {"compound_id": 3253059, "pref_name": "RANITIDINE TP 37", "inchikey": "BQUBSWKZUHBPCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N3O3/c1-6-5(4-8(10)11)7-2-3-9/h3,5-7H,2,4H2,1H3", "smiles": "CNC(C[N+]([O-])=O)NCC=O"}, {"compound_id": 3249733, "pref_name": "METOSTILENOL", "inchikey": 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"pref_name": "METHYLENE BLUE", "inchikey": "RBTBFTRPCNLSDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1", "smiles": "CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1"}, {"compound_id": 3205290, "pref_name": "OCTACHLORODIBENZOFURAN (1,2,3,4,6,7,8,9-O8CDF)", "inchikey": "RHIROFAGUQOFLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15", "smiles": "ClC1=C2OC3=C(C2=C(Cl)C(Cl)=C1Cl)C(Cl)=C(Cl)C(Cl)=C3Cl"}, {"compound_id": 3459163, "pref_name": "ETHYL 6-METHOXYBENZO[D]THIAZOL-2-YLCARBAMATE", "inchikey": "GHIRUMJDKBOSME-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O3S/c1-3-16-11(14)13-10-12-8-5-4-7(15-2)6-9(8)17-10/h4-6H,3H2,1-2H3,(H,12,13,14)", "smiles": "CCOC(=O)Nc1nc2ccc(OC)cc2s1"}, {"compound_id": 3428784, "pref_name": "5-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1-BUTYL-3-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "INULQDWNXLHBJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N6O2/c1-2-3-17-34-24(25(28(35)36)26(31-34)21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)27-29-32-33-30-27/h4-16H,2-3,17-18H2,1H3,(H,35,36)(H,29,30,32,33)", "smiles": "CCCCn1nc(c2ccccc2)c(C(=O)O)c1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3197391, "pref_name": "FORMAMIDE, N-(4,6-DIAMINO-1,3,5-TRIAZIN-2-YL)-", "inchikey": "BPISYIZLDVUTAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N6O/c5-2-8-3(6)10-4(9-2)7-1-11/h1H,(H5,5,6,7,8,9,10,11)", "smiles": "Nc1nc(NC=O)nc(N)n1"}, {"compound_id": 3246606, "pref_name": "TRIDECANAL", "inchikey": "BGEHHAVMRVXCGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3", "smiles": "CCCCCCCCCCCCC=O"}, {"compound_id": 3232401, "pref_name": "6:2 FLUOROTELOMER PHOSPHATE MONOESTER", "inchikey": "FZTRDYSPWWJCOF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)", "smiles": "O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O"}, {"compound_id": 3451586, "pref_name": "2-(1-(5-BROMO-2-(4-CHLOROBENZYLOXY)PHENYL)PROPYLIDENE)HYDRAZINECARBOXIMIDAMIDE", "inchikey": "SJSAEHKFBHTVJM-PXLXIMEGSA-N", "inchi": "InChI=1S/C17H18BrClN4O/c1-2-15(22-23-17(20)21)14-9-12(18)5-8-16(14)24-10-11-3-6-13(19)7-4-11/h3-9H,2,10H2,1H3,(H4,20,21,23)/b22-15+", "smiles": "CC\\C(=N/NC(=N)N)\\c1cc(Br)ccc1OCc2ccc(Cl)cc2"}, {"compound_id": 3236325, "pref_name": "O-(1H-PYRAZOL-3-YL)PHENOL", "inchikey": "LKTJPAUDNOBJAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8N2O/c12-9-4-2-1-3-7(9)8-5-6-10-11-8/h1-6,12H,(H,10,11)", "smiles": "OC=1C=CC=CC1C2=NNC=C2"}, {"compound_id": 3452703, "pref_name": "5-CHLORO-2-[2-METHYL-4-(2-OXO-1-PROP-2-YNYL-5-TRIFLUOROMETHOXY-1,2-DIHYDRO-INDOL-3-YLIDENEAMINO)-PHENYL]-ISOINDOLE-1,3-DIONE", "inchikey": "FIZXXAQELBTKGH-SJIPCVTESA-N", "inchi": "InChI=1S/C27H15ClF3N3O4/c1-3-10-33-22-9-6-17(38-27(29,30)31)13-20(22)23(26(33)37)32-16-5-8-21(14(2)11-16)34-24(35)18-7-4-15(28)12-19(18)25(34)36/h1,4-9,11-13H,10H2,2H3/b32-23-", "smiles": "Cc1cc(ccc1N2C(=O)c3ccc(Cl)cc3C2=O)\\N=C\\4/C(=O)N(CC#C)c5ccc(OC(F)(F)F)cc45"}, {"compound_id": 3215767, "pref_name": "OCTANE-1,2,7,8-TETROL", "inchikey": "TZSZOUXLMCRLSU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O4/c9-5-7(11)3-1-2-4-8(12)6-10/h7-12H,1-6H2", "smiles": "OCC(O)CCCCC(O)CO"}, {"compound_id": 3244564, "pref_name": "[D\u2010ASP3,D\u2010MEOGLU6]MC\u2010LABA ", "inchikey": "MBMJHNCKPVQQHC-DLKNYIFCSA-N", "inchi": "InChI=1S/C47H69N7O12/c1123344(60)5034(191827(4)2328(5)38(6510)2432161413151732)29(6)41(57)5135(47(64)6611)202140(56)54(9)31(8)43(59)4830(7)42(58)5236(2226(2)3)45(61)5337(46(62)63)2539(55)4933/h1319,23,26,2830,3338H,8,12,2022,2425H2,17,911H3,(H,48,59)(H,49,55)(H,50,60)(H,51,57)(H,52,58)(H,53,61)(H,62,63)/b1918+,2723+/t28,29,30+,33,34,35+,36,37+,38/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CC)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)OC)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3206066, "pref_name": "N-BUTYL-2-ISOPROPYL-5-METHYLCYCLOHEXANECARBOXAMIDE", "inchikey": "HNQBHFPOOAHYGE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H29NO/c1-5-6-9-16-15(17)14-10-12(4)7-8-13(14)11(2)3/h11-14H,5-10H2,1-4H3,(H,16,17)", "smiles": "O=C(NCCCC)C1CC(C)CCC1C(C)C"}, {"compound_id": 3446212, "pref_name": "2-AMINO-N-PROPYLBENZAMIDE", "inchikey": "XFIFLMUVUBNJEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-2-7-12-10(13)8-5-3-4-6-9(8)11/h3-6H,2,7,11H2,1H3,(H,12,13)", "smiles": "CCCNC(=O)c1ccccc1N"}, {"compound_id": 2324124, "pref_name": "DELAVIRDINE MESYLATE", "inchikey": "MEPNHSOMXMALDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)", "smiles": "CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O"}, {"compound_id": 3457816, "pref_name": "2-(2,4-DICHLOROBENZYLIDENE)-N-(2-CHLOROPHENYL)HYDRAZINE CARBOXAMIDE", "inchikey": "CNMUBVMQYKVKJD-QGMBQPNBSA-N", "inchi": "InChI=1S/C14H10Cl3N3O/c15-10-6-5-9(12(17)7-10)8-18-20-14(21)19-13-4-2-1-3-11(13)16/h1-8H,(H2,19,20,21)/b18-8+", "smiles": "Clc1ccc(\\C=N\\NC(=O)Nc2ccccc2Cl)c(Cl)c1"}, {"compound_id": 3446028, "pref_name": "2-(2-((E)-5-(4-(BENZYLOXY)-3-METHOXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETAMIDO)BENZAMIDE", "inchikey": "VXNZRYLVHZPONC-OEAKJJBVSA-N", "inchi": "InChI=1S/C27H23N3O6S/c1-35-22-13-18(11-12-21(22)36-16-17-7-3-2-4-8-17)14-23-26(33)30(27(34)37-23)15-24(31)29-20-10-6-5-9-19(20)25(28)32/h2-14H,15-16H2,1H3,(H2,28,32)(H,29,31)/b23-14+", "smiles": "COc1cc(\\C=C/2\\SC(=O)N(CC(=O)Nc3ccccc3C(=O)N)C2=O)ccc1OCc4ccccc4"}, {"compound_id": 3222702, "pref_name": "ETHYL [2'-(4-METHOXYBENZOYL)HYDRAZIDO]OXALATE", "inchikey": "HVXZTCHALVFIBD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14N2O5/c1-3-19-12(17)11(16)14-13-10(15)8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3,(H,13,15)(H,14,16)", "smiles": "O=C(OCC)C(=O)NNC(=O)C1=CC=C(OC)C=C1"}, {"compound_id": 3245010, "pref_name": "DIPROPYLAMINOACETONITRILE", "inchikey": "ZFQYTSCUGODUDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2/c1-3-6-10(7-4-2)8-5-9/h3-4,6-8H2,1-2H3", "smiles": "CCCN(CCC)CC#N"}, {"compound_id": 3205504, "pref_name": "3-METHOXY-2-(3,4,5-TRIMETHOXYBENZYL)PROPIONONITRILE", "inchikey": "GKCVBTJCNBAQFH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO4/c1-16-9-11(8-15)5-10-6-12(17-2)14(19-4)13(7-10)18-3/h6-7,11H,5,9H2,1-4H3", "smiles": "N#CC(COC)CC1=CC(OC)=C(OC)C(OC)=C1"}, {"compound_id": 3249417, "pref_name": "ACETAMIDE, N-[2-[(2-CYANO-4,6-DINITROPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]-", "inchikey": "NHBNDXGKNAEBAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N7O5/c1-4-24(5-2)14-6-7-16(17(9-14)21-12(3)27)22-23-19-13(11-20)8-15(25(28)29)10-18(19)26(30)31/h6-10H,4-5H2,1-3H3,(H,21,27)/b23-22+", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3227635, "pref_name": "PIFEXOLE", "inchikey": "YXVGPSQAIBDQJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN3O/c14-11-4-2-1-3-10(11)13-16-12(17-18-13)9-5-7-15-8-6-9/h1-8H", "smiles": "Clc1ccccc1c2onc(n2)c3ccncc3"}, {"compound_id": 3444715, "pref_name": "3,6-DIMETHYL-9-(3-TRIFLUOROMETHYLPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "MSALKRCTZOMLGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22F3NO2/c1-11-6-15-20(17(27)8-11)19(13-4-3-5-14(10-13)22(23,24)25)21-16(26-15)7-12(2)9-18(21)28/h3-5,10-12,19,26H,6-9H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4cccc(c4)C(F)(F)F)C(=O)CC(C)C3"}, {"compound_id": 3227992, "pref_name": "PHOSPHONIC ACID, METHYL-, (5-ETHYL-2-METHYL-2-OXIDO-1,3,2-DIOXAPHOSPHORINAN-5-YL)METHYL METHYL ESTER", "inchikey": "CFIFBLCPLCPITL-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H20O6P2/c1-5-9(6-13-16(3,10)12-2)7-14-17(4,11)15-8-9/h5-8H2,1-4H3/t9-,16-,17+/m0/s1", "smiles": "CCC1(COP(=O)(C)OC)COP(=O)(C)OC1"}, {"compound_id": 3194033, "pref_name": "11\u00df,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 17-BENZOATE", "inchikey": "LPEYMYDYPGRLBU-YGZHYJPASA-N", "inchi": "InChI=1/C28H34O6/c1-26-12-10-19(30)14-18(26)8-9-20-21-11-13-28(23(32)16-29,27(21,2)15-22(31)24(20)26)34-25(33)17-6-4-3-5-7-17/h3-7,14,20-22,24,29,31H,8-13,15-16H2,1-2H3", "smiles": "O=C(OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)C=5C=CC=CC5"}, {"compound_id": 3443111, "pref_name": "2-[N-(6-METHOXYBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(2,3-DICHLOROPIPERAZINE-1-YL)METHANONE", "inchikey": "FZPZAGYTDZEYEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2N5O2S/c1-27-10-4-5-12-13(9-10)28-18(23-12)24-16-11(3-2-6-22-16)17(26)25-8-7-21-14(19)15(25)20/h2-6,9,14-15,21H,7-8H2,1H3,(H,22,23,24)", "smiles": "COc1ccc2nc(Nc3ncccc3C(=O)N4CCNC(Cl)C4Cl)sc2c1"}, {"compound_id": 3218184, "pref_name": "1-BROMO-1-PHENYLETHANE", "inchikey": "CRRUGYDDEMGVDY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3", "smiles": "BrC(C=1C=CC=CC1)C"}, {"compound_id": 3196493, "pref_name": "ACETAMIDE, N-(2,4-DIMETHOXYPHENYL)-", "inchikey": "PUOPSKXVSJHFJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-7(12)11-9-5-4-8(13-2)6-10(9)14-3/h4-6H,1-3H3,(H,11,12)", "smiles": "COc1ccc(NC(=O)C)c(OC)c1"}, {"compound_id": 3256055, "pref_name": "2-ISOPROPYLCYCLOHEXAN-1-OL", "inchikey": "IXVGVVQGNQZQGD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O/c1-7(2)8-5-3-4-6-9(8)10/h7-10H,3-6H2,1-2H3", "smiles": "OC1CCCCC1C(C)C"}, {"compound_id": 2323919, "pref_name": "FOSDENOPTERIN HYDROBROMIDE", "inchikey": "GGLKTKQOHMCQHF-UNHNTEMGSA-N", "inchi": "InChI=1S/C10H14N5O8P.BrH.2H2O/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18;;;/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16);1H;2*1H2/t2-,4-,5+,8-;;;/m1.../s1", "smiles": "Br.Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2.O.O"}, {"compound_id": 3456934, "pref_name": "3-((2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(METHOXY)METHYL)ISOXAZOLE", "inchikey": "KMKXAMIXXAXQQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO3/c1-14-8-9-15(2)19(12-14)23-13-16-6-4-5-7-17(16)20(22-3)18-10-11-24-21-18/h4-12,20H,13H2,1-3H3", "smiles": "COC(c1ccon1)c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3207575, "pref_name": "VIRGINIAMYCIN S1", "inchikey": "FEPMHVLSLDOMQC-IYPFLVAKSA-N", "inchi": "InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32+,34+,35+/m1/s1", "smiles": "CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)Cc6ccccc6)C"}, {"compound_id": 3203887, "pref_name": "TRIBUTYLTETRADECYLPHOSPHONIUM", "inchikey": "YCBRTSYWJMECAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1", "smiles": "CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC"}, {"compound_id": 3250059, "pref_name": "2-AMINONONANE-1,9-DIOIC ACID", "inchikey": "PEATYEGLPLYRIN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NO4/c10-7(9(13)14)5-3-1-2-4-6-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)", "smiles": "O=C(O)CCCCCCC(N)C(=O)O"}, {"compound_id": 3234599, "pref_name": "4,5-DIAMINO-2-BROMO-1,8-DIHYDROXYANTHRAQUINONE", "inchikey": "OEOBNTWIEVRPDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9BrN2O4/c15-4-3-6(17)9-11(12(4)19)14(21)10-7(18)2-1-5(16)8(10)13(9)20/h1-3,18-19H,16-17H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(N)cc(Br)c(O)c1C2=O"}, {"compound_id": 2123822, "pref_name": "ENALAPRILAT", "inchikey": "LZFZMUMEGBBDTC-QEJZJMRPSA-N", "inchi": "InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1", "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O"}, {"compound_id": 3202500, "pref_name": "BARIUM METABORATE", "inchikey": "JXOXZJCHHKIXMI-UHFFFAOYSA-N", "inchi": "InChI=1S/2BO2.Ba.H2O/c2*2-1-3;;/h;;;1H2/q2*-1;+2;", "smiles": "O.[Ba++].[O-]B=O.[O-]B=O"}, {"compound_id": 3248940, "pref_name": "NINHYDRIN", "inchikey": "FEMOMIGRRWSMCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H", "smiles": "OC1(O)C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3233703, "pref_name": "2-(DIMETHYL(3-TETRADECANAMIDOPROPYL)AMMONIO)ACETATE", "inchikey": "QGCUAFIULMNFPJ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]"}, {"compound_id": 3449567, "pref_name": "1-(3,4-DICHLOROPHENYL)-3-(5-FLUOROBENZIMIDAZOL-2-YL)ACYLUREA", "inchikey": "MLCVGOXRSDDTKF-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C17H15NO5/c1-22-6-7-23-12-8-11(19)13-14(15(12)18)17(21)10-5-3-2-4-9(10)16(13)20/h2-5,8,19H,6-7,18H2,1H3", "smiles": "COCCOc1c(N)c2c(c(O)c1)C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3221923, "pref_name": "2-PENTYLCYCLOHEX-2-EN-1-ONE", "inchikey": "UDFUFXGJDJZSJD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-2-3-4-7-10-8-5-6-9-11(10)12/h8H,2-7,9H2,1H3", "smiles": "O=C1C(=CCCC1)CCCCC"}, {"compound_id": 3230967, "pref_name": "CYANAMIDE", "inchikey": "XZMCDFZZKTWFGF-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2N2/c2-1-3/h2H2", "smiles": "NC#N"}, {"compound_id": 3453887, "pref_name": "1-(2,6-DICHLOROBENZYL)-2-PHENYL-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "BPWHTAQRFJFMTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2N2/c17-14-7-4-8-15(18)13(14)11-20-10-9-19-16(20)12-5-2-1-3-6-12/h1-8H,9-11H2", "smiles": "Clc1cccc(Cl)c1CN2CCN=C2c3ccccc3"}, {"compound_id": 3253540, "pref_name": "4-METHYL-1-PIPERAZINAMINE", "inchikey": "RJWLLQWLBMJCFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N3/c1-7-2-4-8(6)5-3-7/h2-6H2,1H3", "smiles": "CN1CCN(N)CC1"}, {"compound_id": 3428899, "pref_name": "FENITROXON", "inchikey": "MJNAIAPNXYJWCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12NO6P/c1-7-6-8(4-5-9(7)10(11)12)16-17(13,14-2)15-3/h4-6H,1-3H3", "smiles": "COP(=O)(OC)Oc1ccc(c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3220373, "pref_name": "1,1,3,3-TETRABUTYL-1,3-BIS[(1-OXODODECYL)OXY]DISTANNOXANE", "inchikey": "DMTINRVJBGOLMJ-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H24O2.4C4H9.O.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;4*1-3-4-2;;;/h2*2-11H2,1H3,(H,13,14);4*1,3-4H2,2H3;;;/q;;;;;;;2*+1/p-2/rC40H82O5Sn2/c1-7-13-19-21-23-25-27-29-31-33-39(41)43-46(35-15-9-3,36-16-10-4)45-47(37-17-11-5,38-18-12-6)44-40(42)34-32-30-28-26-24-22-20-14-8-2/h7-38H2,1-6H3", "smiles": "O=C(O[Sn](O[Sn](OC(=O)CCCCCCCCCCC)(CCCC)CCCC)(CCCC)CCCC)CCCCCCCCCCC"}, {"compound_id": 3196979, "pref_name": "2-METHYL-4-PHENYL-1,3-DIOXOLANE", "inchikey": "YPPGSWWESBCSCT-UHFFFAOYSA-N", "inchi": 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"CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O"}, {"compound_id": 3440356, "pref_name": "(E)-2,6-DIFLUORO-N-(4-((2-FLUOROETHOXYIMINO)METHYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "OCFFTSBEHPZIQD-UFFVCSGVSA-N", "inchi": "InChI=1S/C17H14F3N3O3/c18-8-9-26-21-10-11-4-6-12(7-5-11)22-17(25)23-16(24)15-13(19)2-1-3-14(15)20/h1-7,10H,8-9H2,(H2,22,23,24,25)/b21-10+", "smiles": "FCCO\\N=C\\c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3222482, "pref_name": "ZANAPEZIL", "inchikey": "PMBLXLOXUGVTGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2", "smiles": 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"C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC"}, {"compound_id": 3239579, "pref_name": "2,6-DIMETHYLANTHRACENE", "inchikey": "AYRABHFHMLXKBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14/c1-11-3-5-13-10-16-8-12(2)4-6-14(16)9-15(13)7-11/h3-10H,1-2H3", "smiles": "Cc1cc2cc3ccc(C)cc3cc2cc1"}, {"compound_id": 3258363, "pref_name": "4-CYCLOHEXYLPHENYLTHIOUREA", "inchikey": "NUOXMWHYKUBMNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2S/c14-13(16)15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H3,14,15,16)", "smiles": "C1CCC(CC1)C2=CC=C(C=C2)NC(=S)N"}, {"compound_id": 3197097, "pref_name": "PROCYMATE", "inchikey": "IGISNRIWPJVXDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H2,11,12)", "smiles": "CCC(OC(N)=O)C1CCCCC1"}, {"compound_id": 3446406, "pref_name": "ETHYL 2-(2,4-DIOXO-5-(4-(TRIFLUOROMETHYL)BENZYL)THIAZOLIDIN-3-YL)ACETATE", "inchikey": "BPUZNVWHPZOTOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14F3NO4S/c1-2-23-12(20)8-19-13(21)11(24-14(19)22)7-9-3-5-10(6-4-9)15(16,17)18/h3-6,11H,2,7-8H2,1H3", "smiles": "CCOC(=O)CN1C(=O)SC(Cc2ccc(cc2)C(F)(F)F)C1=O"}, {"compound_id": 3215121, "pref_name": "DODECANOIC ACID, HEXADECYL ESTER", "inchikey": "VWOKINHIVGKNRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-30-28(29)26-24-22-20-18-12-10-8-6-4-2/h3-27H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC"}, {"compound_id": 3227611, "pref_name": "ZINC 4-TERT-BUTYLTHIOPHENATE", "inchikey": "ZTZHAKLJVVVTKO-UHFFFAOYSA-L", "inchi": "InChI=1S/2C10H14S.Zn/c2*1-10(2,3)8-4-6-9(11)7-5-8;/h2*4-7,11H,1-3H3;/q;;+2/p-2", "smiles": "CC(C)(C)C1=CC=C(C=C1)[S-].CC(C)(C)C1=CC=C(C=C1)[S-].[Zn+2]"}, {"compound_id": 3454385, "pref_name": "2-(METHYLTHIO)-4-PROPOXY-6-(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "FEICBOUMULHHSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10Cl3N3OS/c1-3-4-15-6-12-5(8(9,10)11)13-7(14-6)16-2/h3-4H2,1-2H3", "smiles": "CCCOc1nc(SC)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3240343, "pref_name": "(Z)-1-(1,3-DIOXAN-2-YL)NON-6-EN-3-ONE", "inchikey": "WDDXOWKFBRTFGR-ARJAWSKDSA-N", "inchi": "InChI=1/C13H22O3/c1-2-3-4-5-7-12(14)8-9-13-15-10-6-11-16-13/h3-4,13H,2,5-11H2,1H3", "smiles": "O=C(CCC=CCC)CCC1OCCCO1"}, {"compound_id": 3194343, "pref_name": "ALPHA-HYDROXY-O-TOLYL BETA-D-GLUCOPYRANOSIDE", "inchikey": "NGFMICBWJRZIBI-UJPOAAIJSA-N", "inchi": "InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1", "smiles": "C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O"}, {"compound_id": 3235596, "pref_name": "BENZENESULFONIC ACID, 2,2'-THIOBIS[5-AMINO-", "inchikey": "CHBFUBKXMBQCKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O6S3/c13-7-1-3-9(11(5-7)22(15,16)17)21-10-4-2-8(14)6-12(10)23(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)", "smiles": "Nc1cc(c(Sc2ccc(N)cc2S(=O)(=O)O)cc1)S(=O)(=O)O"}, {"compound_id": 3234847, "pref_name": "2,4-DISULFAMYL-5-TRIFLUOROMETHYLANILINE", "inchikey": "KRVABEGPNKGLOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8F3N3O4S2/c8-7(9,10)3-1-4(11)6(19(13,16)17)2-5(3)18(12,14)15/h1-2H,11H2,(H2,12,14,15)(H2,13,16,17)", "smiles": "Nc1c(cc(c(c1)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N"}, {"compound_id": 3210602, "pref_name": "4,5-DIMETHYLOXAZOL-2-AMINE", "inchikey": "VHZVSAXCIKCRAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O/c1-3-4(2)8-5(6)7-3/h1-2H3,(H2,6,7)", "smiles": "Cc1c(C)nc(N)o1"}, {"compound_id": 3200695, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 15 EO", "inchikey": "GXMORKNBLQZOKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H96O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-49-20-22-51-24-26-53-28-30-55-32-34-57-36-38-59-40-42-61-44-46-63-47-45-62-43-41-60-39-37-58-35-33-56-31-29-54-27-25-52-23-21-50-19-17-48/h48H,2-47H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3233604, "pref_name": "VALROCEMIDE", "inchikey": "RALGCAOVRLYSMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2O2/c1-3-5-8(6-4-2)10(14)12-7-9(11)13/h8H,3-7H2,1-2H3,(H2,11,13)(H,12,14)", "smiles": "CCCC(CCC)C(=O)NCC(=O)N"}, {"compound_id": 3212673, "pref_name": "DISODIUM ARSONOACETATE", "inchikey": "UGAJXYFECGBUFM-UHFFFAOYSA-L", "inchi": "InChI=1/2C2H5AsO5.2Na/c2*4-2(5)1-3(6,7)8;;/h2*1H2,(H,4,5)(H2,6,7,8);;/q;;2*+1/p-2", "smiles": "[Na+].[Na+].O[As](=O)(O)CC(=O)[O-].O[As](=O)(O)CC(=O)[O-]"}, {"compound_id": 3221193, "pref_name": "DIISOPROPYL TRISULPHIDE", "inchikey": "WUZSBMCRYUJOEU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3", "smiles": "S(SC(C)C)SC(C)C"}, {"compound_id": 3209159, "pref_name": "N,N-DIMETHYL-A-OXO-1H-INDOLE-3-ACETAMIDE", "inchikey": "FIUGYEVWNQNDDO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12N2O2/c1-14(2)12(16)11(15)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,1-2H3", "smiles": "O=C(C(=O)N(C)C)C1=CNC=2C=CC=CC21"}, {"compound_id": 3248577, "pref_name": "UREA, (4-METHOXYPHENYL)-", "inchikey": "PGUKYDVWVXRPKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)", "smiles": "COc1ccc(NC(=O)N)cc1"}, {"compound_id": 2128359, "pref_name": "TANESPIMYCIN", "inchikey": "AYUNIORJHRXIBJ-TXHRRWQRSA-N", "inchi": "InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1", "smiles": "C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O"}, {"compound_id": 3434350, "pref_name": "7-BROMOFLAVONE", "inchikey": "OAVGCTZDWADVIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrO2/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9H", "smiles": "Brc1ccc2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3455558, "pref_name": "2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)-N-(2-PROPOXYETHYL)ACETAMIDE", "inchikey": "AZPOHYFCYRHLQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17(14(2)3)15-8-6-5-7-9-15/h5-9H,4,10-13H2,1-3H3", "smiles": "CCCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3454489, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((6-METHYL-4-OXO-1,2,3,4-TETRAHYDROCYCLOPENTA[C]CHROMEN-7-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "NKYHYXJOJVJFSJ-KGENOOAVSA-N", "inchi": "InChI=1S/C25H24O6/c1-15-22(12-11-19-18-9-6-10-20(18)25(27)31-23(15)19)30-13-16-7-4-5-8-17(16)21(14-28-2)24(26)29-3/h4-5,7-8,11-12,14H,6,9-10,13H2,1-3H3/b21-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C4=C(CCC4)C(=O)Oc3c2C"}, {"compound_id": 3455770, "pref_name": "(-)-LINALOOL", "inchikey": "GCIBXLKDWKQSNJ-SECBINFHSA-N", "inchi": "InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h5-6,10H,1,7H2,2-4H3/t9-/m1/s1", "smiles": "CC(=CC[C@](C)(O)C=C)C"}, {"compound_id": 3444273, "pref_name": "2,5-DIHYDROXYCYCLOHEPTA-2,4,6-TRIENONE", "inchikey": "JVHGZUMMCUZPHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c8-5-1-3-6(9)7(10)4-2-5/h1-4,8H,(H,9,10)", "smiles": "OC1=CC=C(O)C(=O)C=C1"}, {"compound_id": 3262133, "pref_name": "BUTYL BROMOACETATE", "inchikey": "NMEGSGKCIWQRDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11BrO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3", "smiles": "CCCCOC(=O)CBr"}, {"compound_id": 3259148, "pref_name": "TRIFLUMIDATE", "inchikey": "ULANGSAJTINEBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14F3NO5S/c1-2-26-16(23)21(27(24,25)17(18,19)20)14-10-6-9-13(11-14)15(22)12-7-4-3-5-8-12/h3-11H,2H2,1H3", "smiles": "CCOC(=O)N(c1cccc(c1)C(=O)c2ccccc2)[S](=O)(=O)C(F)(F)F"}, {"compound_id": 3238480, "pref_name": "C10 ALCOHOL, 7 EO, 1 PO", "inchikey": "WKIIOMYXMHNEFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H56O9/c1-3-4-5-6-7-8-9-10-12-35-26-27(2)36-25-24-34-23-22-33-21-20-32-19-18-31-17-16-30-15-14-29-13-11-28/h27-28H,3-26H2,1-2H3", "smiles": "CCCCCCCCCCOCC(C)OCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3206728, "pref_name": "4-(4-METHYLENECYCLOHEXYLMETHOXYCARBONYL)BENZOIC ACID", "inchikey": "FJWRKFZPEUYKET-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18O4/c1-11-2-4-12(5-3-11)10-20-16(19)14-8-6-13(7-9-14)15(17)18/h6-9,12H,1-5,10H2,(H,17,18)", "smiles": "O=C(O)C1=CC=C(C=C1)C(=O)OCC2CCC(=C)CC2"}, {"compound_id": 3235189, "pref_name": "3-BROMO-4-(DIBROMOMETHYL)-5-HYDROXY-2(5H)-FURANONE", "inchikey": "FAPCZAUMFXUDMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Br3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H", "smiles": "OC1OC(=O)C(=C1C(Br)Br)Br"}, {"compound_id": 3205611, "pref_name": "9-METHYLANTHRACENE", "inchikey": "CPGPAVAKSZHMBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12/c1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13/h2-10H,1H3", "smiles": "Cc1c2ccccc2cc2ccccc12"}, {"compound_id": 3253473, "pref_name": "2-MERCAPTO-4-METHYL-1H-BENZIMIDAZOLE", "inchikey": "UDQCDDZBBZNIFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)", "smiles": "Cc1cccc2[nH]c(=S)[nH]c12"}, {"compound_id": 3193702, "pref_name": "2,4,6-TRIISOPROPYLBENZENESULPHONOHYDRAZIDE", "inchikey": "UGRVYFQFDZRNMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26N2O2S/c1-9(2)12-7-13(10(3)4)15(20(18,19)17-16)14(8-12)11(5)6/h7-11,17H,16H2,1-6H3", "smiles": "CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NN"}, {"compound_id": 2126161, "pref_name": "CB-103", "inchikey": "WHIWGRCYMQLLAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3", "smiles": "CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1"}, {"compound_id": 3459091, "pref_name": "3-(4-FLUOROBUTYL)-5-(5'-FLUORO-2'-METHOXYBIPHENYL-3-YL)-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "BNLMRYWTGDBUPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F2N2O3/c1-25-17-8-7-15(21)12-16(17)13-5-4-6-14(11-13)18-22-23(19(24)26-18)10-3-2-9-20/h4-8,11-12H,2-3,9-10H2,1H3", "smiles": "COc1ccc(F)cc1c2cccc(c2)C3=NN(CCCCF)C(=O)O3"}, {"compound_id": 3242767, "pref_name": "1,1-DIBUTYL-3-METHYL-3-PHENYLUREA", "inchikey": "IEEBJIUHVRNCHY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26N2O/c1-4-6-13-18(14-7-5-2)16(19)17(3)15-11-9-8-10-12-15/h8-12H,4-7,13-14H2,1-3H3", "smiles": "O=C(N(C=1C=CC=CC1)C)N(CCCC)CCCC"}, {"compound_id": 3220301, "pref_name": "THIOCYANIC ACID, LEAD(2+) SALT (2:1)", "inchikey": "VRNINGUKUJWZTH-UHFFFAOYSA-L", "inchi": "InChI=1S/2CHNS.Pb/c2*2-1-3;/h2*3H;/q;;+2/p-2", "smiles": "[Pb++].[S-]C#N.[S-]C#N"}, {"compound_id": 3447420, "pref_name": "(E/Z)-(2-((2-ETHYLPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "OTBDUIZKZZIQNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-3-15-8-5-7-11-19(15)24-14-16-9-4-6-10-17(16)20(22-23-2)18-12-13-25-21-18/h4-13H,3,14H2,1-2H3", "smiles": "CCc1ccccc1OCc2ccccc2\\C(=N\\OC)\\c3ccon3"}, {"compound_id": 3254054, "pref_name": "DIBENZO(J,L)FLUORANTHENE", "inchikey": "JYVYSXOKKXPQHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-3-11-18-16(9-1)17-10-2-4-12-19(17)24-21-14-6-8-15-7-5-13-20(22(15)21)23(18)24/h1-14H", "smiles": "C1=CC=C2C(=C1)C1=C(C3=CC=CC4=C3C1=CC=C4)C1=CC=CC=C21"}, {"compound_id": 3262203, "pref_name": "MEPTYLDINOCAP", "inchikey": "NIOPZPCMRQGZCE-WEVVVXLNSA-N", "inchi": "InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+", "smiles": "CCCCCCC(C)c1cc(cc(c1OC(=O)C=CC)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 2126935, "pref_name": "HYDROCORTISONE HEMISUCCINATE", "inchikey": "VWQWXZAWFPZJDA-CGVGKPPMSA-N", "inchi": "InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O"}, {"compound_id": 3440882, "pref_name": "N-(2-FLUOROPHENYL)-5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "MAHATXPSGDTLQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12FN5O2S/c1-8-7-12-16-13(17-19(12)9(2)15-8)22(20,21)18-11-6-4-3-5-10(11)14/h3-7,18H,1-2H3", "smiles": "Cc1cc2nc(nn2c(C)n1)S(=O)(=O)Nc3ccccc3F"}, {"compound_id": 3210796, "pref_name": "DISODIUM 3-METHYL-5-[(6-SULPHONATO-2-NAPHTHYL)AZO]SALICYLATE", "inchikey": "SVPGNVUJXUQAAX-UHFFFAOYSA-L", "inchi": "InChI=1/C18H14N2O6S.2Na/c1-10-6-14(9-16(17(10)21)18(22)23)20-19-13-4-2-12-8-15(27(24,25)26)5-3-11(12)7-13;;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Cc3cc(N=Nc1cc2ccc(cc2cc1)S([O-])(=O)=O)cc(C([O-])=O)c3O"}, {"compound_id": 3229269, "pref_name": "4-BENZYL-3-METHYLPYRIDINE", "inchikey": "AKEWMBWKZQYRNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N/c1-11-10-14-8-7-13(11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3", "smiles": "Cc1c(Cc2ccccc2)ccnc1"}, {"compound_id": 3217003, "pref_name": "2,4,5,6-TETRAFLUOROBENZENE-1,3-DIAMINE", "inchikey": "FXGQUGCFZKMIJW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4F4N2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H2", "smiles": "FC=1C(F)=C(N)C(F)=C(N)C1F"}, {"compound_id": 3220136, "pref_name": "OCTADECYL ISOCYANATE", "inchikey": "QWDQYHPOSSHSAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCN=C=O"}, {"compound_id": 3194194, "pref_name": "TRIBUTYLTINIODID", "inchikey": "YHHVXVNXTMIXOL-UHFFFAOYSA-M", "inchi": "InChI=1S/3C4H9.HI.Sn/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H;/q;;;;+1/p-1", "smiles": "[I]|[Sn](CCCC)(CCCC)CCCC"}, {"compound_id": 3428526, "pref_name": "BUTYL-CARBAMIC ACID 3-({[3-(9-OXO-9H-XANTHEN-3-YLOXY)-PROPYL]-PROPYL-AMINO}-METHYL)-PHENYL ESTER ", "inchikey": "MNPIKQZTVMDUBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H36N2O5/c1-3-5-16-32-31(35)37-25-11-8-10-23(20-25)22-33(17-4-2)18-9-19-36-24-14-15-27-29(21-24)38-28-13-7-6-12-26(28)30(27)34/h6-8,10-15,20-21H,3-5,9,16-19,22H2,1-2H3,(H,32,35)", "smiles": "CCCCNC(=O)Oc1cccc(CN(CCC)CCCOc2ccc3C(=O)c4ccccc4Oc3c2)c1"}, {"compound_id": 3261294, "pref_name": "5-(4-METHOXYPHENYL)PENTA-2,4-DIENAL", "inchikey": "IMYIHKBGPIBXFG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O2/c1-14-12-8-6-11(7-9-12)5-3-2-4-10-13/h2-10H,1H3", "smiles": "O=CC=CC=CC1=CC=C(OC)C=C1"}, {"compound_id": 3438598, "pref_name": "8-((3-(5-(CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOXY)PROPYL)OXY)-2-METHYLQUINOLINE", "inchikey": "YMJQJBRDBPXHPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl3NO3/c1-16-6-7-17-4-2-5-23(25(17)29-16)30-12-3-13-31-24-15-19(27)9-11-22(24)32-21-10-8-18(26)14-20(21)28/h2,4-11,14-15H,3,12-13H2,1H3", "smiles": "Cc1ccc2cccc(OCCCOc3cc(Cl)ccc3Oc4ccc(Cl)cc4Cl)c2n1"}, {"compound_id": 3206232, "pref_name": "1-BROMO-2,3,5,6-TETRAFLUOROBENZENE", "inchikey": "YHAFCGSUIAFUCX-UHFFFAOYSA-N", "inchi": "InChI=1/C6HBrF4/c7-4-5(10)2(8)1-3(9)6(4)11/h1H", "smiles": "FC=1C=C(F)C(F)=C(Br)C1F"}, {"compound_id": 3229212, "pref_name": "HYPOGLYCIN B", "inchikey": "UYDZYCPIQSRXKU-CIUDSAMLSA-N", "inchi": "InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-,9-/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](C[C@@H]1CC1=C)C(O)=O)C(O)=O"}, {"compound_id": 3444707, "pref_name": "{5-[5-(4-CHLOROPHENYL)-3-METHYL-1H-PYRAZOL-1-YLMETHYL]-1,3,4-THIADIAZOL-2-YL}-(4-NITROPHENYL)AMINE", "inchikey": "ICMVNFKTRMZTLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN6O2S/c1-12-10-17(13-2-4-14(20)5-3-13)25(24-12)11-18-22-23-19(29-18)21-15-6-8-16(9-7-15)26(27)28/h2-10H,11H2,1H3,(H,21,23)", "smiles": "Cc1cc(c2ccc(Cl)cc2)n(Cc3nnc(Nc4ccc(cc4)[N+](=O)[O-])s3)n1"}, {"compound_id": 3236116, "pref_name": "GLUCOSULFONE", "inchikey": "SQQCWHCJRWYRLB-UHFFFAOYSA-N", "inchi": "InChI=1/C24H36N2O18S3/c27-9-15(29)17(31)19(33)21(35)23(46(39,40)41)25-11-1-5-13(6-2-11)45(37,38)14-7-3-12(4-8-14)26-24(47(42,43)44)22(36)20(34)18(32)16(30)10-28/h1-8,15-36H,9-10H2,(H,39,40,41)(H,42,43,44)", "smiles": "O=S(=O)(O)C(NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(C(O)C(O)C(O)C(O)CO)S(=O)(=O)O)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3232614, "pref_name": "DISODIUM 7-(BENZOYLAMINO)-4-HYDROXY-3-[[3-METHYL-4-[(2-METHYL-4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "NOGYRZIAOOBEPV-UHFFFAOYSA-L", "inchi": "InChI=1/C31H25N5O8S2.2Na/c1-18-14-23(9-12-26(18)34-35-27-13-10-24(15-19(27)2)45(39,40)41)33-36-29-28(46(42,43)44)17-21-16-22(8-11-25(21)30(29)37)32-31(38)20-6-4-3-5-7-20;;/h3-17,37H,1-2H3,(H,32,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4C)S(=O)(=O)[O-])C(=C3)C)C2O)S(=O)(=O)[O-])C=5C=CC=CC5"}, {"compound_id": 2124093, "pref_name": "GEMCITABINE", "inchikey": "SDUQYLNIPVEERB-QPPQHZFASA-N", "inchi": "InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1", "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1"}, {"compound_id": 3220102, "pref_name": "(E)-HEX-2-ENYL LACTATE", "inchikey": "CLRYHPFNHRAPPN-AATRIKPKSA-N", "inchi": "InChI=1/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h5-6,8,10H,3-4,7H2,1-2H3", "smiles": "O=C(OCC=CCCC)C(O)C"}, {"compound_id": 3258606, "pref_name": "GLOBULARETIN", "inchikey": "SINRLKQKFUCMSF-NMJWJMFOSA-N", "inchi": "InChI=1S/C18H18O6/c19-13(7-6-11-4-2-1-3-5-11)23-10-18-14-12(8-9-22-17(14)21)15(20)16(18)24-18/h1-9,12,14-17,20-21H,10H2/b7-6-/t12-,14-,15+,16+,17-,18-/m1/s1", "smiles": "O[C@@H]1OC=C[C@@H]2[C@H]1[C@]1(O[C@H]1[C@H]2O)COC(=O)/C=Cc1ccccc1"}, {"compound_id": 3448528, "pref_name": "3-(BROMOMETHYL)-4-METHYLFURAN-2,5-DIONE", "inchikey": "AVTAKKPVKDWUEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrO3/c1-3-4(2-7)6(9)10-5(3)8/h2H2,1H3", "smiles": "CC1=C(CBr)C(=O)OC1=O"}, {"compound_id": 3429412, "pref_name": "1,2-BIS(3-CHLOROPHENYL)-N-(4-CHLOROPHENYL)-5-HYDROXY-3-OXO-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBOXAMIDE ", "inchikey": "SHYXQVKBLLFEMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14Cl3N3O3/c23-13-7-9-16(10-8-13)26-20(29)19-21(30)27(17-5-1-3-14(24)11-17)28(22(19)31)18-6-2-4-15(25)12-18/h1-12,30H,(H,26,29)", "smiles": "OC1=C(C(=O)Nc2ccc(Cl)cc2)C(=O)N(N1c3cccc(Cl)c3)c4cccc(Cl)c4"}, {"compound_id": 3216244, "pref_name": "(E)-CROTONALDEHYDE", "inchikey": "MLUCVPSAIODCQM-NSCUHMNNSA-N", "inchi": "InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+", "smiles": "C/C=C/C=O"}, {"compound_id": 3444708, "pref_name": "3,6-DIMETHYL-9-(2-NITROPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "OCJKCBZPJFOVGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O4/c1-11-7-14-20(17(24)9-11)19(13-5-3-4-6-16(13)23(26)27)21-15(22-14)8-12(2)10-18(21)25/h3-6,11-12,19,22H,7-10H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4ccccc4[N+](=O)[O-])C(=O)CC(C)C3"}, {"compound_id": 3250322, "pref_name": "1H-IMIDAZOLE, 1,1'-(1,2-PHENYLENEDICARBONYL)BIS-", "inchikey": "PJWURJVLYPGKCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N4O2/c19-13(17-7-5-15-9-17)11-3-1-2-4-12(11)14(20)18-8-6-16-10-18/h1-10H", "smiles": "O=C(n1ccnc1)c1c(cccc1)C(=O)n1ccnc1"}, {"compound_id": 3206858, "pref_name": "TERT-BUTYL [(7R,9R)-9-(CYANOMETHYL)-6,10-DIOXASPIRO[4.5]DEC-7-YL]ACETATE", "inchikey": "JAWWSVNBVLYZPU-CHWSQXEVSA-N", "inchi": "InChI=1S/C16H25NO4/c1-15(2,3)21-14(18)11-13-10-12(6-9-17)19-16(20-13)7-4-5-8-16/h12-13H,4-8,10-11H2,1-3H3/t12-,13-/m1/s1", "smiles": "CC(C)(C)OC(=O)C[C@H]1C[C@@H](CC#N)OC2(CCCC2)O1"}, {"compound_id": 2123418, "pref_name": "CHLOROTHIAZIDE", "inchikey": "JBMKAUGHUNFTOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O"}, {"compound_id": 3210161, "pref_name": "1,1-DIMETHYLUREA", "inchikey": "YBBLOADPFWKNGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6)", "smiles": "CN(C)C(=O)N"}, {"compound_id": 3199237, "pref_name": "METHYL GLYCIDYL ETHER", "inchikey": "LKMJVFRMDSNFRT-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H8O2/c1-5-2-4-3-6-4/h4H,2-3H2,1H3/t4-/m1/s1", "smiles": "COCC1CO1"}, {"compound_id": 3208941, "pref_name": "LOFEMIZOLE", "inchikey": "MBKWNJVQSFBLQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN2/c1-7-10(13-6-12-7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)", "smiles": "Cc1c(nc[nH]1)c1ccc(Cl)cc1"}, {"compound_id": 3441140, "pref_name": "(R)-2-HYDROXY-2-PHENYLETHYL BENZOATE", "inchikey": "PSWCFHRUHDIKNU-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H14O3/c16-14(12-7-3-1-4-8-12)11-18-15(17)13-9-5-2-6-10-13/h1-10,14,16H,11H2/t14-/m0/s1", "smiles": "O[C@@H](COC(=O)c1ccccc1)c2ccccc2"}, {"compound_id": 2127093, "pref_name": "K-134", "inchikey": "ULGNGSQNNMKROG-WOJBJXKFSA-N", "inchi": "InChI=1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27)/t19-,20-/m1/s1", "smiles": "O=C(NCCCOc1ccc2[nH]c(=O)ccc2c1)N(C1CC1)[C@@H]1CCCC[C@H]1O"}, {"compound_id": 3446722, "pref_name": "(1S,2S)-2-(4-((2S,3R,4R)-4-(4-HYDROXY-3-METHOXYBENZYL)-3-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-2-METHOXYPHENOXY)-1-(4-HYDROXY-3-METHOXYPHENYL)PROPANE-1,3-DIOL", "inchikey": "MWGNJVCCJCKLGJ-MMYMTLEZSA-N", "inchi": "InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3/t20-,21-,28-,29-,30+/m0/s1", "smiles": "COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c3ccc(O[C@@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)ccc1O"}, {"compound_id": 3438564, "pref_name": "FURAN-3-YLMETHYL 2-(1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETATE", "inchikey": "GSUPVWHWUGNKCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20ClNO5/c1-15-20(12-23(27)31-14-16-9-10-30-13-16)21-11-19(29-2)7-8-22(21)26(15)24(28)17-3-5-18(25)6-4-17/h3-11,13H,12,14H2,1-2H3", "smiles": "COc1ccc2c(c1)c(CC(=O)OCc3cocc3)c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3213635, "pref_name": "PENTACOSANE", "inchikey": "YKNWIILGEFFOPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3", "smiles": "C(CCCCCCCCCCCC)CCCCCCCCCCCC"}, {"compound_id": 3233240, "pref_name": "N-(CYCLOBUTYLMETHYL)-8 BETA-METHYL-6-METHYLENEMORPHINAN-3-OL", "inchikey": "AZJPPZHRNFQRRE-AZIXLERZSA-N", "inchi": "InChI=1S/C23H31NO/c1-15-10-16(2)22-21-11-18-6-7-19(25)12-20(18)23(22,13-15)8-9-24(21)14-17-4-3-5-17/h6-7,12,16-17,21-22,25H,1,3-5,8-11,13-14H2,2H3/t16-,21+,22-,23+/m0/s1", "smiles": "C[C@H]1CC(=C)C[C@]23CCN(CC4CCC4)[C@H](Cc5ccc(O)cc25)[C@H]13"}, {"compound_id": 3459126, "pref_name": "1-(5-CHLORO-2-HYDROXYPHENYL)-3-(2,3,4-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "SICLRZDNKYLKFV-QPJJXVBHSA-N", "inchi": "InChI=1S/C18H17ClO5/c1-22-16-9-5-11(17(23-2)18(16)24-3)4-7-14(20)13-10-12(19)6-8-15(13)21/h4-10,21H,1-3H3/b7-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc(Cl)ccc2O)c(OC)c1OC"}, {"compound_id": 3453245, "pref_name": "N-(4-HYDROXYBENZYLIDENE)-3-CYCLOHEXYLPROPIONIC ACID HYDRAZIDE", "inchikey": "JTAFCJINLVBIBB-ATVHPVEESA-N", "inchi": "InChI=1S/C16H22N2O2/c19-15-9-6-14(7-10-15)12-17-18-16(20)11-8-13-4-2-1-3-5-13/h6-7,9-10,12-13,19H,1-5,8,11H2,(H,18,20)/b17-12-", "smiles": "Oc1ccc(\\C=N/NC(=O)CCC2CCCCC2)cc1"}, {"compound_id": 3234494, "pref_name": "GLYCINE, N-[3-(DODECYLAMINO)PROPYL]-", "inchikey": "FDKNTODVCFVEDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15-19-16-17(20)21/h18-19H,2-16H2,1H3,(H,20,21)", "smiles": "CCCCCCCCCCCCNCCCNCC(O)=O"}, {"compound_id": 3447168, "pref_name": "RS-TRANS-N-(4-CHLOROBENZYL)-4-HYDROXY-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "ZEGSBIFCNBIODJ-RUDMXATFSA-N", "inchi": "InChI=1S/C16H22ClNO2/c1-12(2)10-18(16(20)9-4-13(3)19)11-14-5-7-15(17)8-6-14/h4-9,12-13,19H,10-11H2,1-3H3/b9-4+", "smiles": "CC(C)CN(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(C)O"}, {"compound_id": 3439276, "pref_name": "N3, N5-BIS(4-HYDROXY,3-METHOXY BENZYLIDENE)-1H-1,2,4-TRIAZOLE-3,5-DIAMINE", "inchikey": "PJUWQLPGAJZZCC-LQGKIZFRSA-N", "inchi": "InChI=1S/C18H17N5O4/c1-26-15-7-11(3-5-13(15)24)9-19-17-21-18(23-22-17)20-10-12-4-6-14(25)16(8-12)27-2/h3-10,24-25H,1-2H3,(H,21,22,23)/b19-9+,20-10+", "smiles": "COc1cc(\\C=N\\c2n[nH]c(\\N=C\\c3ccc(O)c(OC)c3)n2)ccc1O"}, {"compound_id": 3442556, "pref_name": "2-[3-(2,4-DIMETHOXY-PHENYL)-4,5-DIHYDRO-ISOXAZOL-5-YL]-PYRIDINE", "inchikey": "YNYCKMHUWIUXNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-19-11-6-7-12(15(9-11)20-2)14-10-16(21-18-14)13-5-3-4-8-17-13/h3-9,16H,10H2,1-2H3", "smiles": "COc1ccc(C2=NOC(C2)c3ccccn3)c(OC)c1"}, {"compound_id": 2319483, "pref_name": "TACALCITOL", "inchikey": "BJYLYJCXYAMOFT-RSFVBTMBSA-N", "inchi": "InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O"}, {"compound_id": 3436560, "pref_name": "4,5-DIHYDRO-4-(2-HYDROXYPHENYL)-3-METHYL-1-(10HPHENOTHIAZIN8-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-6-THIOL", "inchikey": "FFNBZRJQZZHTHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N5OS2/c1-13-21-22(15-6-2-4-8-18(15)30)26-24(31)27-23(21)29(28-13)14-10-11-20-17(12-14)25-16-7-3-5-9-19(16)32-20/h2-12,21-23,25,30H,1H3,(H2,26,27,31)", "smiles": "CC1=NN(C2N=C(S)NC(C12)c3ccccc3O)c4ccc5Sc6ccccc6Nc5c4"}, {"compound_id": 3439426, "pref_name": "(E)-DIETHYL 4-(2-(3-(PIPERIDIN-1-YL)-3-OXOPROP-1-ENYL)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "RNBYLVNOURZHQB-CCEZHUSRSA-N", "inchi": "InChI=1S/C27H34N2O5/c1-5-33-26(31)23-18(3)28-19(4)24(27(32)34-6-2)25(23)21-13-9-8-12-20(21)14-15-22(30)29-16-10-7-11-17-29/h8-9,12-15,25,28H,5-7,10-11,16-17H2,1-4H3/b15-14+", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2\\C=C\\C(=O)N3CCCCC3)C(=O)OCC)C"}, {"compound_id": 3227683, "pref_name": "CHLORODIMETHYLVINYLSILANE", "inchikey": "XSDCTSITJJJDPY-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9ClSi/c1-4-6(2,3)5/h4H,1H2,2-3H3", "smiles": "Cl[Si](C=C)(C)C"}, {"compound_id": 3238434, "pref_name": "HYDROXYPROPYL ACRYLATE", "inchikey": "QZPSOSOOLFHYRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-2-6(8)9-5-3-4-7/h2,7H,1,3-5H2", "smiles": "OCCCOC(=O)C=C"}, {"compound_id": 3433506, "pref_name": "(E,E)-ALPHA-(METHOXYIMINO)-N-METHYL-2-[(((1-(5-CHLORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL]PHENYLACETAMIDE", "inchikey": "JEVNFNNLHLDDBK-ATXWFHBDSA-N", "inchi": "InChI=1S/C22H22ClN3O3/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)25-29-13-16-6-4-5-7-20(16)21(26-28-3)22(27)24-2/h4-9,11-12H,10,13H2,1-3H3,(H,24,27)/b25-14+,26-21+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1CO\\N=C(/C)\\C2=Cc3cc(Cl)ccc3C2"}, {"compound_id": 3214876, "pref_name": "ETHANEDIONE, BIS(3-METHOXYPHENYL)-", "inchikey": "PJGXOGKIVAJFTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-19-13-7-3-5-11(9-13)15(17)16(18)12-6-4-8-14(10-12)20-2/h3-10H,1-2H3", "smiles": "COc1cc(ccc1)C(=O)C(=O)c1cc(OC)ccc1"}, {"compound_id": 3450131, "pref_name": "1-(2-(4-(2-ETHYLBUTYL)PHENOXY)ETHYL)-3-METHYLUREA", "inchikey": "PYQDJAVISDOFPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O2/c1-4-13(5-2)12-14-6-8-15(9-7-14)20-11-10-18-16(19)17-3/h6-9,13H,4-5,10-12H2,1-3H3,(H2,17,18,19)", "smiles": "CCC(CC)Cc1ccc(OCCNC(=O)NC)cc1"}, {"compound_id": 3435186, "pref_name": "2-NITRO-3-(3,4,6-TRICHLORO-2-NITROPHENYL)THIOPHENE", "inchikey": "YOAWZALTPGUKRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H3Cl3N2O4S/c11-5-3-6(12)8(13)9(14(16)17)7(5)4-1-2-20-10(4)15(18)19/h1-3H", "smiles": "[O-][N+](=O)c1sccc1c2c(Cl)cc(Cl)c(Cl)c2[N+](=O)[O-]"}, {"compound_id": 3438790, "pref_name": "(S)-N-CYCLOHEXYL-1-((S)-2-((S)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "YZVJPCQFIRPHNF-PMPSAXMXSA-N", "inchi": "InChI=1S/C19H32FN3O4/c1-2-3-10-14(16(20)18(25)22-27)19(26)23-12-7-11-15(23)17(24)21-13-8-5-4-6-9-13/h13-16,27H,2-12H2,1H3,(H,21,24)(H,22,25)/t14-,15+,16+/m1/s1", "smiles": "CCCC[C@H]([C@H](F)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NC2CCCCC2"}, {"compound_id": 3456874, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-5-(1H-PYRROL-1-YL)BENZOIC ACID", "inchikey": "JABMXXJSGQNCQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O5/c1-23-14-10-15(24-2)19-17(18-14)25-13-6-5-11(9-12(13)16(21)22)20-7-3-4-8-20/h3-10H,1-2H3,(H,21,22)", "smiles": "COc1cc(OC)nc(Oc2ccc(cc2C(=O)O)n3cccc3)n1"}, {"compound_id": 3220321, "pref_name": "(6H-PERFLUOROHEXYL)METHYL ACRYLATE", "inchikey": "QJEJDNMGOWJONG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6F12O2/c1-2-4(23)24-3-6(13,14)8(17,18)10(21,22)9(19,20)7(15,16)5(11)12/h2,5H,1,3H2", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C"}, {"compound_id": 3197153, "pref_name": "P-ISOPROPENYLPHENOL", "inchikey": "JAGRUUPXPPLSRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-7(2)8-3-5-9(10)6-4-8/h3-6,10H,1H2,2H3", "smiles": "Oc(ccc(C(=C)C)c1)c1"}, {"compound_id": 3452931, "pref_name": "2-(4-METHOXYBENZYLIDENE)-7-METHYL-3-OXO-N,5-DIPHENYL-2,3-DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "UQFXNSJQRVTISP-QJOMJCCJSA-N", "inchi": "InChI=1S/C28H23N3O3S/c1-18-24(26(32)30-21-11-7-4-8-12-21)25(20-9-5-3-6-10-20)31-27(33)23(35-28(31)29-18)17-19-13-15-22(34-2)16-14-19/h3-17,25H,1-2H3,(H,30,32)/b23-17-", "smiles": "COc1ccc(\\C=C\\2/SC3=NC(=C(C(N3C2=O)c4ccccc4)C(=O)Nc5ccccc5)C)cc1"}, {"compound_id": 3259050, "pref_name": "2-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZOIC ACID", "inchikey": "ISIJLUXQMTWMLC-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N4O6S/c1-10-15(19-18-14-5-3-2-4-13(14)17(23)24)16(22)21(20-10)11-6-8-12(9-7-11)28(25,26)27/h2-9,15H,1H3,(H,23,24)(H,25,26,27)", "smiles": "OC(=O)c3ccccc3N=NC2C(C)=N/N(c1ccc(cc1)S(O)(=O)=O)C2=O"}, {"compound_id": 3448918, "pref_name": "N-{5-[2-(4-METHYLPIPERAZINESULFAMOYL)-4,5-DIMETHOXY-BENZYL]-1,3,4-THIADIAZOL-2-YL}-N-(P-TRIFLUOROMETHYLPHENYL)AMINE", "inchikey": "MWYFPJOAFIVMQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26F3N5O4S2/c1-30-8-10-31(11-9-30)37(32,33)20-14-19(35-3)18(34-2)12-15(20)13-21-28-29-22(36-21)27-17-6-4-16(5-7-17)23(24,25)26/h4-7,12,14H,8-11,13H2,1-3H3,(H,27,29)", "smiles": "COc1cc(Cc2nnc(Nc3ccc(cc3)C(F)(F)F)s2)c(cc1OC)S(=O)(=O)N4CCN(C)CC4"}, {"compound_id": 3201170, "pref_name": "PROPANEDIOIC ACID, [(4-METHOXYPHENYL)METHYLENE]-, BIS(1,2,2,6,6-PENTAMETHYL-4-PIPERIDINYL) ESTER", "inchikey": "CMXLJKWFEJEFJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H48N2O5/c1-28(2)17-23(18-29(3,4)32(28)9)37-26(34)25(16-21-12-14-22(36-11)15-13-21)27(35)38-24-19-30(5,6)33(10)31(7,8)20-24/h12-16,23-24H,17-20H2,1-11H3", "smiles": "COc1ccc(C=C(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)cc1"}, {"compound_id": 3235474, "pref_name": "CLIMIQUALINE", "inchikey": "IDQGRVRLINQKBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3/c19-17-16(13-6-2-1-3-7-13)14-8-4-5-9-15(14)18(21-17)22-11-10-20-12-22/h1-12H", "smiles": "Clc1nc(n2ccnc2)c3ccccc3c1c4ccccc4"}, {"compound_id": 3197670, "pref_name": "SODIUM 4-(2H-NAPHTHO[1,2-D]TRIAZOL-2-YL)STILBENE-2-SULPHONATE", "inchikey": "PCNRQYHSJVEIGH-ASTDGNLGSA-M", "inchi": "InChI=1/C24H17N3O3S.Na/c28-31(29,30)23-16-20(14-12-19(23)11-10-17-6-2-1-3-7-17)27-25-22-15-13-18-8-4-5-9-21(18)24(22)26-27;/h1-16H,(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC=2C=CC=CC2)N3N=C4C=CC5=CC=CC=C5C4=N3"}, {"compound_id": 3194165, "pref_name": "LASIOCARPINE N-OXIDE", "inchikey": "AABILZKQMVKFHP-LRBDFNDQSA-N", "inchi": "InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-,22?/m0/s1", "smiles": "C/C=C(/C)C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O)[O-]"}, {"compound_id": 3248455, "pref_name": "1-(4-CHLOROPHENYL)-4,4-DIMETHYL-3-[(1H-1,2,4-TRIAZOL-1-YL)METHYL]PENTANE-1,3-DIOL", "inchikey": "SCQIVKOIYXXGEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,9-20-11-18-10-19-20)8-14(21)12-4-6-13(17)7-5-12/h4-7,10-11,14,21-22H,8-9H2,1-3H3", "smiles": "CC(C)(C)C(O)(CC(O)C1=CC=C(Cl)C=C1)CN1C=NC=N1"}, {"compound_id": 3198319, "pref_name": "3-AMINO-4-(HEXADECYLOXY)-N-METHYLBENZENESULPHONAMIDE", "inchikey": "YMTIFDKNEKBIGR-UHFFFAOYSA-N", "inchi": "InChI=1/C23H42N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-23-18-17-21(20-22(23)24)29(26,27)25-2/h17-18,20,25H,3-16,19,24H2,1-2H3", "smiles": "O=S(=O)(NC)C1=CC=C(OCCCCCCCCCCCCCCCC)C(N)=C1"}, {"compound_id": 3228864, "pref_name": "1-PROPENE-1,2,3-TRICARBOXYLIC ACID (ACONITIC ACID)", "inchikey": "GTZCVFVGUGFEME-HNQUOIGGSA-N", "inchi": "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "OC(=O)CC(=C/C(O)=O)C(O)=O"}, {"compound_id": 3446905, "pref_name": "RS-TRANS-4-BROMO-N-(4-CHLOROBENZYL)-N-ISOBUTYLHEX-2-ENAMIDE", "inchikey": "BXNAMMUBQPOZBE-JXMROGBWSA-N", "inchi": "InChI=1S/C17H23BrClNO/c1-4-15(18)7-10-17(21)20(11-13(2)3)12-14-5-8-16(19)9-6-14/h5-10,13,15H,4,11-12H2,1-3H3/b10-7+", "smiles": "CCC(Br)\\C=C\\C(=O)N(CC(C)C)Cc1ccc(Cl)cc1"}, {"compound_id": 3240055, "pref_name": "N-TETRADECYL-D-GLUCONAMIDE", "inchikey": "UJDMIHIBQDGSFG-AKHDSKFASA-N", "inchi": "InChI=1/C20H41NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-20(27)19(26)18(25)17(24)16(23)15-22/h16-19,22-26H,2-15H2,1H3,(H,21,27)", "smiles": "O=C(NCCCCCCCCCCCCCC)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3435178, "pref_name": "2-NITRO-4-(3,4,6-TRICHLORO-2-NITROPHENYL)THIOPHENE", "inchikey": "OUGNVRHQTIXQPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H3Cl3N2O4S/c11-5-2-6(12)9(13)10(15(18)19)8(5)4-1-7(14(16)17)20-3-4/h1-3H", "smiles": "[O-][N+](=O)c1cc(cs1)c2c(Cl)cc(Cl)c(Cl)c2[N+](=O)[O-]"}, {"compound_id": 3437284, "pref_name": "5-CHLORO-3-[3-CHLORO-2-(4-CHLOROPHENYL)-4-OXOAZETIDIN-1-YLIMINO]INDOLIN-2-ONE", "inchikey": "SLUNRMPWOFGFCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10Cl3N3O2/c18-9-3-1-8(2-4-9)15-13(20)17(25)23(15)22-14-11-7-10(19)5-6-12(11)21-16(14)24/h1-7,13,15H,(H,21,22,24)", "smiles": "ClC1C(N(\\N=C\\2/C(=O)Nc3ccc(Cl)cc23)C1=O)c4ccc(Cl)cc4"}, {"compound_id": 3241037, "pref_name": "(1,1,3,3-TETRAMETHYLDISILOXANE-1,3-DIYL)DIPROPANE-1,3-DIYL DIACRYLATE", "inchikey": "AMZNFNXOVYDPBW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O5Si2/c1-7-15(17)19-11-9-13-22(3,4)21-23(5,6)14-10-12-20-16(18)8-2/h7-8H,1-2,9-14H2,3-6H3", "smiles": "O=C(OCCC[Si](O[Si](C)(C)CCCOC(=O)C=C)(C)C)C=C"}, {"compound_id": 3250971, "pref_name": "(2,4-DICHLOROPHENOXY)ACETYL CHLORIDE", "inchikey": "FUJSJWRORKKPAI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5Cl3O2/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2", "smiles": "O=C(Cl)COC1=CC=C(Cl)C=C1Cl"}, {"compound_id": 3251562, "pref_name": "CINNAMONITRILE", "inchikey": "ZWKNLRXFUTWSOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H", "smiles": "N#CC=CC1=CC=CC=C1"}, {"compound_id": 3196338, "pref_name": "SODIUM 3-[(2,4-DIAMINOPHENYL)AZO]-4-HYDROXYBENZENESULPHONATE", "inchikey": "UIDYZUQMPXFGED-UHFFFAOYSA-M", "inchi": "InChI=1/C12H12N4O4S.Na/c13-7-1-3-10(9(14)5-7)15-16-11-6-8(21(18,19)20)2-4-12(11)17;/h1-6,17H,13-14H2,(H,18,19,20);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(O)C(N=NC2=CC=C(N)C=C2N)=C1"}, {"compound_id": 3196161, "pref_name": "3-(M-METHOXYPHENYL)PROPIONIC ACID", "inchikey": "BJJQJLOZWBZEGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)", "smiles": "COc1cc(CCC(=O)O)ccc1"}, {"compound_id": 3208535, "pref_name": "2,6-DICHLORO-3-(TRIFLUOROMETHYL)PYRIDINE", "inchikey": "UPWAAFFFSGQECJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2Cl2F3N/c7-4-2-1-3(5(8)12-4)6(9,10)11/h1-2H", "smiles": "FC(F)(F)C1=CC=C(Cl)N=C1Cl"}, {"compound_id": 3457831, "pref_name": "4-(4-CHLOROPHENYL)-3-(2,5-DIMETHOXYSTYRYL)-5-(ETHYLTHIO)-4H-1,2,4-TRIAZOLE", "inchikey": "RMYLBLJBCAZFRT-LFYBBSHMSA-N", "inchi": "InChI=1S/C20H20ClN3O2S/c1-4-27-20-23-22-19(24(20)16-8-6-15(21)7-9-16)12-5-14-13-17(25-2)10-11-18(14)26-3/h5-13H,4H2,1-3H3/b12-5+", "smiles": "CCSc1nnc(\\C=C\\c2cc(OC)ccc2OC)n1c3ccc(Cl)cc3"}, {"compound_id": 3247493, "pref_name": "METHYL 2-CYANO-2-PHENYLBUTANOATE", "inchikey": "QCQKFMJKGAXAMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3", "smiles": "CCC(C#N)(C(=O)OC)c1ccccc1"}, {"compound_id": 3219385, "pref_name": "6-HYDROXY-1-(3-ISOPROPOXYPROPYL)-4-METHYL-2-OXO-5-[4-(PHENYLAZO)PHENYLAZO]-1,2-DIHYDRO-3-PYRIDINECARBONITRILE (DISPERSE ORANGE 149)", "inchikey": "OQGRWUAQMXJPDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N6O3/c1-17(2)34-15-7-14-31-24(32)22(16-26)18(3)23(25(31)33)30-29-21-12-10-20(11-13-21)28-27-19-8-5-4-6-9-19/h4-6,8-13,17,33H,7,14-15H2,1-3H3", "smiles": "CC(C)OCCCn1c(O)c(N=Nc2ccc(cc2)N=Nc2ccccc2)c(C)c(C#N)c1=O"}, {"compound_id": 3261745, "pref_name": "(R)-5-PHENYL-1,3-DIOXOLANE-2,4-DIONE", "inchikey": "CEJWBKYULAPCRN-SSDOTTSWSA-N", "inchi": "InChI=1/C9H6O4/c10-8-7(12-9(11)13-8)6-4-2-1-3-5-6/h1-5,7H", "smiles": "O=C1OC(=O)C(O1)C=2C=CC=CC2"}, {"compound_id": 3228092, "pref_name": "PYRIDINE, 2-[(2,4-DINITROPHENYL)METHYL]-", "inchikey": "KKFNJVINGIUTIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O4/c16-14(17)11-5-4-9(12(8-11)15(18)19)7-10-3-1-2-6-13-10/h1-6,8H,7H2", "smiles": "[O-][N+](=O)c1cc(c(Cc2ncccc2)cc1)[N+](=O)[O-]"}, {"compound_id": 3446209, "pref_name": "2-AMINO-N-(3-CHLORO-4-FLUOROPHENYL)BENZAMIDE", "inchikey": "QRNJDQFLQROCKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClFN2O/c14-10-7-8(5-6-11(10)15)17-13(18)9-3-1-2-4-12(9)16/h1-7H,16H2,(H,17,18)", "smiles": "Nc1ccccc1C(=O)Nc2ccc(F)c(Cl)c2"}, {"compound_id": 3234242, "pref_name": "TEMOCAPRILAT", "inchikey": "KZVWEOXAPZXAFB-BQFCYCMXSA-N", "inchi": "InChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/t15-,16-,18-/m0/s1", "smiles": "OC(=O)CN1C[C@H](SC[C@H](N[C@@H](CCc2ccccc2)C(O)=O)C1=O)c3sccc3"}, {"compound_id": 3215842, "pref_name": "PHENOXYTETRAPROPYLENEBENZENE", "inchikey": "SJVPNPBPNHHOQS-UHFFFAOYSA-N", "inchi": "InChI=1/C24H34O/c1-5-11-19(3)24(12-6-2)20(4)17-21-13-10-16-23(18-21)25-22-14-8-7-9-15-22/h7-10,13-16,18-20,24H,5-6,11-12,17H2,1-4H3", "smiles": "O(C=1C=CC=CC1)C2=CC=CC(=C2)CC(C)C(CCC)C(C)CCC"}, {"compound_id": 3442890, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-METHOXY-4,1-PHENYLENE)BIS(2-(2-(DIETHYLAMINO)ETHYLAMINO)ACETATE)", "inchikey": "JGGKKHBCUKNJHM-JOBJLJCHSA-N", "inchi": "InChI=1S/C37H52N4O8/c1-7-40(8-2)21-19-38-26-36(44)48-32-17-13-28(23-34(32)46-5)11-15-30(42)25-31(43)16-12-29-14-18-33(35(24-29)47-6)49-37(45)27-39-20-22-41(9-3)10-4/h11-18,23-24,38-39H,7-10,19-22,25-27H2,1-6H3/b15-11+,16-12+", "smiles": "CCN(CC)CCNCC(=O)Oc1ccc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CNCCN(CC)CC)c(OC)c2)cc1OC"}, {"compound_id": 3453931, "pref_name": "4-CHLORO-N-(1-(4-CHLOROBENZOYL)-2,6-DIMETHYL-1,2,3,4-TETRAHYDROQUINOLIN-4-YL)-N-P-TOLYLBENZAMIDE", "inchikey": "KKFIHBYZXIPSHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H28Cl2N2O2/c1-20-4-15-27(16-5-20)36(32(38)24-9-13-26(34)14-10-24)30-19-22(3)35(29-17-6-21(2)18-28(29)30)31(37)23-7-11-25(33)12-8-23/h4-18,22,30H,19H2,1-3H3", "smiles": "CC1CC(N(C(=O)c2ccc(Cl)cc2)c3ccc(C)cc3)c4cc(C)ccc4N1C(=O)c5ccc(Cl)cc5"}, {"compound_id": 3244372, "pref_name": "1,3-PROPANEDIAMINE, N-(2-AMINOETHYL)-", "inchikey": "DTSDBGVDESRKKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H15N3/c6-2-1-4-8-5-3-7/h8H,1-7H2", "smiles": "NCCCNCCN"}, {"compound_id": 3234188, "pref_name": "4-((2-AMINOBENZYL)AMINO)CYCLOHEXAN-1-OL", "inchikey": "UERRZQCPQRIPHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O/c14-13-4-2-1-3-10(13)9-15-11-5-7-12(16)8-6-11/h1-4,11-12,15-16H,5-9,14H2/t11-,12-", "smiles": "Nc1c(CNC2CCC(O)CC2)cccc1"}, {"compound_id": 3457688, "pref_name": "3-(4-METHOXYPHENYL)-4-((P-TOLYLAMINO)METHYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "MJFDAMLXMYIZCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3/c1-12-3-5-13(6-4-12)18-11-16-17(21)23-19-20(16)14-7-9-15(22-2)10-8-14/h3-10,18H,11H2,1-2H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3ccc(C)cc3"}, {"compound_id": 3200278, "pref_name": "DIPHENYL NONYLPHENYL PHOSPHATE", "inchikey": "PYLCWALYHRYEST-UHFFFAOYSA-N", "inchi": "InChI=1/C27H33O4P/c1-2-3-4-5-6-7-10-17-24-18-15-16-23-27(24)31-32(28,29-25-19-11-8-12-20-25)30-26-21-13-9-14-22-26/h8-9,11-16,18-23H,2-7,10,17H2,1H3", "smiles": "O=P(OC=1C=CC=CC1)(OC=2C=CC=CC2)OC=3C=CC=CC3CCCCCCCCC"}, {"compound_id": 3227354, "pref_name": "2-ISOBUTYL-5-METHYLANISOLE", "inchikey": "ITCLFWJTLBAMIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-9(2)7-11-6-5-10(3)8-12(11)13-4/h5-6,8-9H,7H2,1-4H3", "smiles": "COc1c(CC(C)C)ccc(C)c1"}, {"compound_id": 3442647, "pref_name": "6-(4-CHLOROBUTYRYLAMINO)-7-CYANO-N-(4-TOLYL)-2,3-DIHYDRO-1H-PYRROLIZINE-5-CARBOXAMIDE", "inchikey": "AWSCIVJDVNEEAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN4O2/c1-13-6-8-14(9-7-13)23-20(27)19-18(24-17(26)5-2-10-21)15(12-22)16-4-3-11-25(16)19/h6-9H,2-5,10-11H2,1H3,(H,23,27)(H,24,26)", "smiles": "Cc1ccc(NC(=O)c2c(NC(=O)CCCCl)c(C#N)c3CCCn23)cc1"}, {"compound_id": 3458218, "pref_name": "1-(5-CHLORO-PENTYL)-4-METHYL-5-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID(ADAMANTAN-1-YLMETHYL)-AMIDE", "inchikey": "YCSPWMPBFWQFTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36ClN3O/c1-19-24(26(32)29-18-27-15-20-12-21(16-27)14-22(13-20)17-27)30-31(11-7-3-6-10-28)25(19)23-8-4-2-5-9-23/h2,4-5,8-9,20-22H,3,6-7,10-18H2,1H3,(H,29,32)", "smiles": "Cc1c(nn(CCCCCCl)c1c2ccccc2)C(=O)NCC34CC5CC(CC(C5)C3)C4"}, {"compound_id": 3440448, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(2-CHLOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "ZZONOFBXNDLVNY-VYJCLQOASA-N", "inchi": "InChI=1S/C27H23ClO5/c1-31-18-24(27(30)32-2)23-12-5-3-9-21(23)17-33-22-11-7-10-20(16-22)26(29)15-14-19-8-4-6-13-25(19)28/h3-16,18H,17H2,1-2H3/b15-14+,24-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccccc3Cl"}, {"compound_id": 3193949, "pref_name": "O-PHENETHYLBENZYL ALCOHOL", "inchikey": "CPZRYQJPVUJHOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O/c16-12-15-9-5-4-8-14(15)11-10-13-6-2-1-3-7-13/h1-9,16H,10-12H2", "smiles": "OCc1ccccc1CCc1ccccc1"}, {"compound_id": 2318738, "pref_name": "OCTENIDINE", "inchikey": "ZVXNYZWXUADSRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H62N4/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3", "smiles": "CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1"}, {"compound_id": 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"[O-][N+](=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N4CCN(CC4)C(=S)Nc5ccnc6cc(Cl)ccc56)cc1"}, {"compound_id": 3205206, "pref_name": "2-PROPANAMINE, N-HYDROXY-", "inchikey": "ODHYIQOBTIWVRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NO/c1-3(2)4-5/h3-5H,1-2H3", "smiles": "CC(C)NO"}, {"compound_id": 3448495, "pref_name": "METHYL 8-[1-(4-METHOXYPHENYL)-2-(1,2,4-TRIAZOL-1-YL)ETHOXY]OCTANATE", "inchikey": "YWKZJVBDXGGNDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N3O4/c1-25-18-11-9-17(10-12-18)19(14-23-16-21-15-22-23)27-13-7-5-3-4-6-8-20(24)26-2/h9-12,15-16,19H,3-8,13-14H2,1-2H3", "smiles": "COC(=O)CCCCCCCOC(Cn1cncn1)c2ccc(OC)cc2"}, {"compound_id": 3194134, "pref_name": "CANNABINODIOL", "inchikey": "TWKHUZXSTKISQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h9-13,22-23H,2,5-8H2,1,3-4H3", "smiles": "CCCCCC1=CC(=C(C(=C1)O)C2=C(C=CC(=C2)C)C(=C)C)O"}, {"compound_id": 3435748, "pref_name": 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"(Z)-7-(4-CHLOROBENZYLIDENE)-3-PHENYL-3,4-DIHYDRO-2HTHIAZOLO[3,2-A][1,3,5]TRIAZIN-6(7H)-ONE", "inchikey": "WSKJUIVFIZNBBD-YBEGLDIGSA-N", "inchi": "InChI=1S/C18H14ClN3OS/c19-14-8-6-13(7-9-14)10-16-17(23)22-12-21(11-20-18(22)24-16)15-4-2-1-3-5-15/h1-10H,11-12H2/b16-10-", "smiles": "Clc1ccc(\\C=C\\2/SC3=NCN(CN3C2=O)c4ccccc4)cc1"}, {"compound_id": 3231944, "pref_name": "1-ETHOXY-1,3,3-TRIMETHOXYPROPANE", "inchikey": "GHZXJUYUMMBNHP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O4/c1-5-12-8(11-4)6-7(9-2)10-3/h7-8H,5-6H2,1-4H3", "smiles": "O(C)C(OC)CC(OC)OCC"}, {"compound_id": 3201272, "pref_name": "ALPHA-OXOPYRIDINE-4-ACETONITRILE", "inchikey": "GZKKBMGXUJZHSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O/c8-5-7(10)6-1-3-9-4-2-6/h1-4H", "smiles": "O=C(C#N)c1ccncc1"}, {"compound_id": 3196423, "pref_name": "TANDOSPIRONE", "inchikey": "CEIJFEGBUDEYSX-FZDBZEDMSA-N", "inchi": "InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-", "smiles": "O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1"}, {"compound_id": 3224925, "pref_name": "2-PYRIDINEMETHANOL, ACETATE (ESTER)", "inchikey": "KEYZUMLVDCHSTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-7(10)11-6-8-4-2-3-5-9-8/h2-5H,6H2,1H3", "smiles": "CC(=O)OCc1ncccc1"}, {"compound_id": 3200071, "pref_name": "2-PROPYLISONICOTINONITRILE", "inchikey": "BYKWSKWKQONOOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2/c1-2-3-9-6-8(7-10)4-5-11-9/h4-6H,2-3H2,1H3", "smiles": "CCCc1nccc(c1)C#N"}, {"compound_id": 3229016, "pref_name": "3,3'-THIODIPROPIONIC ACID", "inchikey": "ODJQKYXPKWQWNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)", "smiles": "OC(=O)CCSCCC(O)=O"}, {"compound_id": 3238715, "pref_name": "(E)-9-OCTADECENOIC ACID", "inchikey": "ZQPPMHVWECSIRJ-MDZDMXLPSA-N", "inchi": "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)O"}, {"compound_id": 3244810, "pref_name": "IDITOL", "inchikey": "FBPFZTCFMRRESA-ZXXMMSQZSA-N", "inchi": "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2", "smiles": "OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO"}, {"compound_id": 3231615, "pref_name": "PALMITYL PALMITATE", "inchikey": "PXDJXZJSCPSGGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3207661, "pref_name": "2H-ISOINDOLE-2-CARBOXYLIC ACID, 1,3-DIHYDRO-1,3-DIOXO-, ETHYL ESTER", "inchikey": "VRHAQNTWKSVEEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3", "smiles": "CCOC(=O)N1C(=O)c2ccccc2C1=O"}, {"compound_id": 3199280, "pref_name": "2-ETHYLHEXYL 2,3,4,5-TETRABROMOBENZOATE", "inchikey": "HVDXCGSGEQKWGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Br4O2/c1-3-5-6-9(4-2)8-21-15(20)10-7-11(16)13(18)14(19)12(10)17/h7,9H,3-6,8H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)c1cc(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3215330, "pref_name": "ISOBUTYRYL-1-CARNITINE", "inchikey": "LRCNOZRCYBNMEP-SECBINFHSA-O", "inchi": "InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/p+1/t9-/m1/s1", "smiles": "CC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C"}, {"compound_id": 3434769, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL OCTANOATE", "inchikey": "CJIZABRKRHGRDE-RBBKRZOGSA-N", "inchi": "InChI=1S/C22H30O5/c1-3-4-5-6-7-10-18(23)26-15-16-9-8-12-22(2)19(16)21(24)27-20(22)17-11-13-25-14-17/h11,13-14,20H,3-10,12,15H2,1-2H3/t20-,22+/m0/s1", "smiles": "CCCCCCCC(=O)OCC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CCC1"}, {"compound_id": 3453108, "pref_name": "2-BROMO-5-METHOXY-N'-[(1Z)-(2-METHOXYPHENYL)METHYLENE]BENZOHYDRAZIDE", "inchikey": "ZLBCBKKQQFLQIG-ZDLGFXPLSA-N", "inchi": "InChI=1S/C16H15BrN2O3/c1-21-12-7-8-14(17)13(9-12)16(20)19-18-10-11-5-3-4-6-15(11)22-2/h3-10H,1-2H3,(H,19,20)/b18-10-", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C/c2ccccc2OC"}, {"compound_id": 3201133, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 25 EO", "inchikey": "LSFIPDWRLARPNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C68H138O26/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-70-21-23-72-25-27-74-29-31-76-33-35-78-37-39-80-41-43-82-45-47-84-49-51-86-53-55-88-57-59-90-61-63-92-65-67-94-68-66-93-64-62-91-60-58-89-56-54-87-52-50-85-48-46-83-44-42-81-40-38-79-36-34-77-32-30-75-28-26-73-24-22-71-20-18-69/h69H,2-68H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3203066, "pref_name": "3,7-DIMETHYLOCTA-2,6-DIENOIC ACID", "inchikey": "ZHYZQXUYZJNEHD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)", "smiles": "OC(=O)C=C(C)CCC=C(/C)C"}, {"compound_id": 3443844, "pref_name": "3-(4'-CHLOROPHENYL)-1-[3-(4-METHYLPHENYL)-3,4-DIHYDRO-2H-BENZO[E][1,3]OXAZINE-6-YL]-PROPENONE", "inchikey": "SIXWSKFVWLRAIH-WUXMJOGZSA-N", "inchi": "InChI=1S/C24H20ClNO2/c1-17-2-10-22(11-3-17)26-15-20-14-19(7-13-24(20)28-16-26)23(27)12-6-18-4-8-21(25)9-5-18/h2-14H,15-16H2,1H3/b12-6+", "smiles": "Cc1ccc(cc1)N2COc3ccc(cc3C2)C(=O)\\C=C\\c4ccc(Cl)cc4"}, {"compound_id": 3257139, "pref_name": "3-DODECYLOXYPROPANE-1,2-DIOL", "inchikey": "GBXRUYNQDDTQQS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15-17H,2-14H2,1H3", "smiles": "OCC(O)COCCCCCCCCCCCC"}, {"compound_id": 3433935, "pref_name": "(E)-4-(2-METHOXYETHOXY)-4-OXOBUT-2-EN-2-YL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE", "inchikey": "FISQBPZBAXNFJK-FMIVXFBMSA-N", "inchi": "InChI=1S/C21H17ClF3NO8/c1-12(9-19(27)32-8-7-31-2)33-20(28)15-11-14(4-5-17(15)26(29)30)34-18-6-3-13(10-16(18)22)21(23,24)25/h3-6,9-11H,7-8H2,1-2H3/b12-9+", "smiles": "COCCOC(=O)\\C=C(/C)\\OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3436097, "pref_name": "(R)-11-AMINO-12-(2-METHOXYPHENYL)-3,3-DIMETHYL-2,3,4,7,8,9,10,12-OCTAHYDRO-1H-CHROMENO[2,3-B]QUINOLIN-1-ONE", "inchikey": "YPDGYNZOSZWZSK-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H28N2O3/c1-25(2)12-17(28)21-19(13-25)30-24-22(20(21)15-9-5-7-11-18(15)29-3)23(26)14-8-4-6-10-16(14)27-24/h5,7,9,11,20H,4,6,8,10,12-13H2,1-3H3,(H2,26,27)/t20-/m0/s1", "smiles": "COc1ccccc1[C@H]2C3=C(CC(C)(C)CC3=O)Oc4nc5CCCCc5c(N)c24"}, {"compound_id": 3261438, "pref_name": "3-CHLORO-2-(CHLOROMETHYL)CINNAMALDEHYDE", "inchikey": "OEZPPHLWIPFGIL-DUXPYHPUSA-N", "inchi": "InChI=1/C10H8Cl2O/c11-7-9-8(4-2-6-13)3-1-5-10(9)12/h1-6H,7H2", "smiles": "O=CC=CC=1C=CC=C(Cl)C1CCl"}, {"compound_id": 3197368, "pref_name": "(\u00b1)-(3-CARBOXY-2-HYDROXYPROPYL)TRIMETHYLAMMONIUM HYDROXIDE", "inchikey": "PHIQHXFUZVPYII-UHFFFAOYSA-O", "inchi": "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1", "smiles": "C[N+](C)(C)CC(O)CC([O-])=O;[Cl-].C[N+](C)(C)CC(O)CC(O)=O;Cl.C[N+](C)(C)CC(O)CC([O-])=O"}, {"compound_id": 3219528, "pref_name": "CINNAMYL ANTHRANILATE", "inchikey": "GABQNAFEZZDSCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2/b9-6+", "smiles": "Nc1c(cccc1)C(=O)OC/C=C/c1ccccc1"}, {"compound_id": 3247428, "pref_name": "4,7-DIMETHYL-3A,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-1-YL PROPANOATE", "inchikey": "QLIZAFFWGXEKSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-4-13(15)16-12-8-7-11-9(2)5-6-10(3)14(11)12/h7-12,14H,4-6H2,1-3H3", "smiles": "CCC(=O)OC1C=CC2C1C(C)CCC2C"}, {"compound_id": 3429199, "pref_name": "HYDROGEN 1-HYDROXY-2-(3-METHYLPYRIDINIUM-1-YL)-1-PHOSPHONOETHYLPHOSPHONATE ", "inchikey": "WNMNDCTVXVBAFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO7P2/c1-7-3-2-4-9(5-7)6-8(10,17(11,12)13)18(14,15)16/h2-5,10H,6H2,1H3,(H3-,11,12,13,14,15,16)", "smiles": "Cc1ccc[n+](CC(O)(P(=O)(O)O)P(=O)(O)[O-])c1"}, {"compound_id": 3254779, "pref_name": "3-PHENYLPROPYL CYCLOHEXANEPROPIONATE", "inchikey": "VECOJECXTIMSPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1,3-4,8-9,17H,2,5-7,10-15H2", "smiles": "O=C(CCC1CCCCC1)OCCCc1ccccc1"}, {"compound_id": 2319536, "pref_name": ".ALPHA.-PYRROLIDINONONANOPHENONE", "inchikey": "RYJXAZXFWIWTOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO/c1-2-3-4-5-9-14-18(20-15-10-11-16-20)19(21)17-12-7-6-8-13-17/h6-8,12-13,18H,2-5,9-11,14-16H2,1H3", "smiles": "CCCCCCCC(C(=O)c1ccccc1)N1CCCC1"}, {"compound_id": 3224593, "pref_name": "1-(1-CHLORO-1-BUTENYL)-4-FLUOROBENZENE", "inchikey": "OUQCWPVYGZTVOD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10ClF/c1-2-3-10(11)8-4-6-9(12)7-5-8/h3-7H,2H2,1H3", "smiles": "FC1=CC=C(C=C1)C(Cl)=CCC"}, {"compound_id": 3431553, "pref_name": "4-CHLORO-2-(4-CHLOROPHENYLCARBAMOYL)PHENYL HEXYLCARBAMATE ", "inchikey": "AKRORENOIVFMNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22Cl2N2O3/c1-2-3-4-5-12-23-20(26)27-18-11-8-15(22)13-17(18)19(25)24-16-9-6-14(21)7-10-16/h6-11,13H,2-5,12H2,1H3,(H,23,26)(H,24,25)", "smiles": "CCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3442086, "pref_name": "(9E,11Z)-13-OXO-9,11-OCTADECADIENOIC ACID", "inchikey": "JHXAZBBVQSRKJR-QNQPVOBRSA-N", "inchi": "InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12-", "smiles": "CCCCCC(=O)\\C=C/C=C/CCCCCCCC(=O)O"}, {"compound_id": 2320967, "pref_name": "NETOGLITAZONE", "inchikey": "PKWDZWYVIHVNKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)", "smiles": "O=C1NC(=O)C(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)S1"}, {"compound_id": 3442121, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(4-FLUOROPHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "AGJCAOXLZANWHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrClFN4O/c16-13-8-12(15(23)20-10-5-3-9(18)4-6-10)22(21-13)14-11(17)2-1-7-19-14/h1-8H,(H,20,23)", "smiles": "Fc1ccc(NC(=O)c2cc(Br)nn2c3ncccc3Cl)cc1"}, {"compound_id": 3456137, "pref_name": "[(1-{6-[(4E,Z)-1,1-DIFLUORO-4-(METHOXYIMINO)BUTYL]PYRIDIN-3-YL}ETHYL)(METHYL)OXIDO-LAMDA-6-SULFANYLIDENE]CYANAMIDE", "inchikey": "ZEFPWRSXVTWVRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18F2N4O2S/c1-11(23(3,21)20-10-17)12-5-6-13(18-9-12)14(15,16)7-4-8-19-22-2/h5-6,8-9,11H,4,7H2,1-3H3", "smiles": "CO\\N=C\\CCC(F)(F)c1ccc(cn1)C(C)S(=O)(=NC#N)C"}, {"compound_id": 3218275, "pref_name": "SULPROSTONE", "inchikey": "UQZVCDCIMBLVNR-TWYODKAFSA-N", "inchi": "InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1", "smiles": "CS(=O)(=O)NC(=O)CCCC=C/C[C@@H]1[C@@H](C=C[C@@H](O)COc2ccccc2)[C@H](O)CC1=O"}, {"compound_id": 3195600, "pref_name": "ISOPROPYL THIOPHENE-3-ACETATE", "inchikey": "UHMOHYVZZQBQIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2S/c1-7(2)11-9(10)5-8-3-4-12-6-8/h3-4,6-7H,5H2,1-2H3", "smiles": "CC(C)OC(=O)Cc1cscc1"}, {"compound_id": 3255669, "pref_name": "ETHYL VINYL SULFONE", "inchikey": "BJEWLOAZFAGNPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2S/c1-3-7(5,6)4-2/h3H,1,4H2,2H3", "smiles": "CCS(=O)(=O)C=C"}, {"compound_id": 3449087, "pref_name": "Z-3,6-EPIDIOXY-1-METHYL-2-ACETOXY-4-ISOPROPENYLCYCLOHEXENE", "inchikey": "SJYNFEXOOFNDQP-FOGDFJRCSA-N", "inchi": "InChI=1S/C12H16O4/c1-6(2)9-5-10-7(3)11(14-8(4)13)12(9)16-15-10/h9-10,12H,1,5H2,2-4H3/t9-,10-,12+/m1/s1", "smiles": "CC(=O)OC1=C(C)[C@H]2C[C@@H]([C@@H]1OO2)C(=C)C"}, {"compound_id": 3454266, "pref_name": "2-BROMO-N'-TERT-BUTYL-N'-(2-CHLOROBENZOYL)BENZOHYDRAZIDE", "inchikey": "XOMSSWCTXPZCIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18BrClN2O2/c1-18(2,3)22(17(24)13-9-5-7-11-15(13)20)21-16(23)12-8-4-6-10-14(12)19/h4-11H,1-3H3,(H,21,23)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1Br)C(=O)c2ccccc2Cl"}, {"compound_id": 3202319, "pref_name": "ISO-C13 ALCOHOL, 7 EO", "inchikey": "CVGFFHBYZKEWQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H56O8/c1-27(2)11-9-7-5-3-4-6-8-10-13-29-15-17-31-19-21-33-23-25-35-26-24-34-22-20-32-18-16-30-14-12-28/h27-28H,3-26H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3256346, "pref_name": "BIS(2-ETHYLHEXYL) HYDROGEN BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "UVGGJHWAFDJNPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H38O6/c1-5-9-11-18(7-3)16-30-24(28)21-14-13-20(23(26)27)15-22(21)25(29)31-17-19(8-4)12-10-6-2/h13-15,18-19H,5-12,16-17H2,1-4H3,(H,26,27)", "smiles": "O=C(O)C1=CC=C(C(=O)OCC(CC)CCCC)C(=C1)C(=O)OCC(CC)CCCC"}, {"compound_id": 3229498, "pref_name": "ETHYL VANILLYL CARBONATE", "inchikey": "ITJDLAGYSXNWNW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O5/c1-3-15-11(13)16-7-8-4-5-9(12)10(6-8)14-2/h4-6,12H,3,7H2,1-2H3", "smiles": "O=C(OCC1=CC=C(O)C(OC)=C1)OCC"}, {"compound_id": 3231367, "pref_name": "METHANONE, BIS[4-(DIETHYLAMINO)PHENYL]-", "inchikey": "VYHBFRJRBHMIQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3", "smiles": "CCN(CC)c1ccc(cc1)C(=O)c1ccc(cc1)N(CC)CC"}, {"compound_id": 3215052, "pref_name": "4-PYRIDINEMETHANAMINE", "inchikey": "TXQWFIVRZNOPCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c7-5-6-1-3-8-4-2-6/h1-4H,5,7H2", "smiles": "NCc1ccncc1"}, {"compound_id": 3242259, "pref_name": "9-METHOXY-5,7,11-TRIOXATETRACYCLO[8.4.0.03,8.04,6]TETRADECA-1,3(8),9,13-TETRAEN-12-ONE", "inchikey": "YSTVXEFXPUPSCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O5/c1-14-11-8-5(2-3-7(13)15-8)4-6-9(11)16-12-10(6)17-12/h2-4,10,12H,1H3", "smiles": "COc1c2c(ccc(=O)o2)cc2c1OC1C2O1"}, {"compound_id": 3454995, "pref_name": "N1-(4-CHLORO-2-METHYLPHENYL)-N2-ISOPROPYL-3-NITROPHTHALAMIDE", "inchikey": "JLXKLFYWCJSKHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O4/c1-10(2)20-18(24)16-13(5-4-6-15(16)22(25)26)17(23)21-14-8-7-12(19)9-11(14)3/h4-10H,1-3H3,(H,20,24)(H,21,23)", "smiles": "CC(C)NC(=O)c1c(cccc1[N+](=O)[O-])C(=O)Nc2ccc(Cl)cc2C"}, {"compound_id": 3430934, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(CYCLOBUTYLAMINO)-1-ISOPROPYLCYCLOPENTANECARBOXAMIDE", "inchikey": "MNQVTPQZNBDJEU-QUCCMNQESA-N", "inchi": "InChI=1S/C22H28F6N2O/c1-13(2)20(7-6-18(11-20)30-17-4-3-5-17)19(31)29-12-14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h8-10,13,17-18,30H,3-7,11-12H2,1-2H3,(H,29,31)/t18-,20+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3246168, "pref_name": "BENZENEPROPANAL, .ALPHA.,.ALPHA.-DIMETHYL-", "inchikey": "KYUNECWPKRYPJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-11(2,9-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "CC(C)(Cc1ccccc1)C=O"}, {"compound_id": 3242543, "pref_name": "TETRAETHYLENE GLYCOL DI-2-ETHYLHEXOATE", "inchikey": "FLSSOYNJLHGULF-UHFFFAOYSA-N", "smiles": "OC(C(C(C(CO)O)O)O)(CC)C(OCCOCCOCCOCCOC(C(C(C(C(CO)O)O)O)(CC)O)=O)=O"}, {"compound_id": 3202953, "pref_name": "DIMETHYL PHENYLPROPANOL", "inchikey": "VNGAHMPMLRTSLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-11(2,9-12)8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3", "smiles": "CC(C)(CO)Cc1ccccc1"}, {"compound_id": 3427665, "pref_name": "2-(4-(3-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)PROPOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "OWRSWDTWKGARSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N4O2/c1-32-23-13-9-22(10-14-23)31-18-16-30(17-19-31)15-4-20-33-24-11-7-21(8-12-24)27-28-25-5-2-3-6-26(25)29-27/h2-3,5-14H,4,15-20H2,1H3,(H,28,29)", "smiles": "COc1ccc(cc1)N2CCN(CCCOc3ccc(cc3)c4nc5ccccc5[nH]4)CC2"}, {"compound_id": 3197925, "pref_name": "[GLY1,D-ASP3,DHB7]MC-LR", "inchikey": "JWJFTKPARURZJD-GNURSVSOSA-N", "inchi": "InChI=1S/C47H70N10O12/c1-8-31-42(62)51-25-40(60)54-35(21-26(2)3)44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)55-32(29(6)41(61)56-34(45(65)66)18-19-38(58)52-31)17-16-27(4)22-28(5)37(69-7)23-30-13-10-9-11-14-30/h8-11,13-14,16-17,22,26,28-29,32-37H,12,15,18-21,23-25H2,1-7H3,(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,56,61)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,27-22+,31-8?/t28-,29-,32-,33-,34+,35-,36+,37-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(=CC)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)CCCNC(=N)N)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3227347, "pref_name": "4-(2-THIOUREIDO)BENZOIC ACID", "inchikey": "FOYDMXZTPAEILY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)", "smiles": "NC(=S)Nc1ccc(cc1)C(=O)O"}, {"compound_id": 3226592, "pref_name": "3-(O-CHLOROBENZYL)-4,5-DIMETHYLTHIAZOLIUM CHLORIDE", "inchikey": "DYVHVSJBKHJSJA-UHFFFAOYSA-M", "inchi": "InChI=1/C12H13ClNS.ClH/c1-9-10(2)15-8-14(9)7-11-5-3-4-6-12(11)13;/h3-6,8H,7H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC=1C=CC=CC1C[N+]2=CSC(=C2C)C"}, {"compound_id": 3435479, "pref_name": "SCHINIFOLINE", "inchikey": "HCUSLQJBGQJQCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO/c1-3-4-5-6-7-10-14-13-17(19)15-11-8-9-12-16(15)18(14)2/h8-9,11-13H,3-7,10H2,1-2H3", "smiles": "CCCCCCCC1=CC(=O)c2ccccc2N1C"}, {"compound_id": 3249826, "pref_name": "1H-IMIDAZOLE-1-ETHANOL, 4,5-DIHYDRO-2-NONYL-", "inchikey": "SCBMJZZCHOUEQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28N2O/c1-2-3-4-5-6-7-8-9-14-15-10-11-16(14)12-13-17/h17H,2-13H2,1H3", "smiles": "CCCCCCCCCC1=NCCN1CCO"}, {"compound_id": 3216763, "pref_name": "DIBUPROL", "inchikey": "ABSDZQDZDHJMPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O3/c1-3-5-7-13-9-11(12)10-14-8-6-4-2/h11-12H,3-10H2,1-2H3", "smiles": "CCCCOCC(O)COCCCC"}, {"compound_id": 3222978, "pref_name": "6-(FURAN-3-YL)-9-(HYDROXYMETHYL)-1,6,7,8,9,9A-HEXAHYDRO-2H-QUINOLIZINE-3-CARBALDEHYDE", "inchikey": "MBJDYNFDJNNEHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO3/c17-8-11-1-3-14-12(9-18)2-4-15(16(14)7-11)13-5-6-19-10-13/h5-8,10,12,14-15,18H,1-4,9H2", "smiles": "C1CC(N2C=C(CCC2C1CO)C=O)C3=COC=C3"}, {"compound_id": 3196960, "pref_name": "TRISULFIDE, DIMETHYL", "inchikey": "YWHLKYXPLRWGSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3", "smiles": "CSSSC"}, {"compound_id": 3198303, "pref_name": "1-BUTYL-3-(1-NAPHTHOYL) INDOLE", "inchikey": "VCHHHSMPMLNVGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3", "smiles": "CCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12"}, {"compound_id": 3427559, "pref_name": "2-PHENYL-1H-INDOLE", "inchikey": "KLLLJCACIRKBDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15H", "smiles": "c1ccc(cc1)c2cc3ccccc3[nH]2"}, {"compound_id": 3249960, "pref_name": "TIN CHLORIDE", "inchikey": "HPGGPRDJHPYFRM-UHFFFAOYSA-J", "inchi": "InChI=1/4ClH.Sn/h4*1H;/q;;;;+4/p-4", "smiles": "[Cl-].[Cl-].[Cl-].[Cl-].[Sn+4]"}, {"compound_id": 2323972, "pref_name": "TELBIVUDINE", "inchikey": "IQFYYKKMVGJFEH-CSMHCCOUSA-N", "inchi": "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1", "smiles": "Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O"}, {"compound_id": 3262007, "pref_name": "3,6-DIHYDRO-4,6-DIMETHYL-2-PENTYL-2H-PYRAN", "inchikey": "WGEOMGKTCSAKPW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-4-5-6-7-12-9-10(2)8-11(3)13-12/h8,11-12H,4-7,9H2,1-3H3", "smiles": "O1C(C=C(C)CC1CCCCC)C"}, {"compound_id": 3250886, "pref_name": "R-TOLPERISONE", "inchikey": "FSKFPVLPFLJRQB-CQSZACIVSA-N", "inchi": "InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m1/s1", "smiles": "Cc1ccc(cc1)C(=O)[C@H](C)CN1CCCCC1"}, {"compound_id": 3226899, "pref_name": "N,N-DIETHYLGLYCINE", "inchikey": "SGXDXUYKISDCAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)", "smiles": "CCN(CC)CC(=O)O"}, {"compound_id": 3196097, "pref_name": "KASUGAMYCIN", "inchikey": "PVTHJAPFENJVNC-UQTMRZPGSA-N", "inchi": "InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6?,7+,8+,9-,10+,11?,14-/m1/s1", "smiles": "CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N"}, {"compound_id": 2322285, "pref_name": "ORILOTIMOD POTASSIUM", "inchikey": "JBUWHGCMOSDECA-LOCPCMAASA-M", "inchi": "InChI=1S/C16H19N3O5.K/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24);/q;+1/p-1/t11-,13-;/m1./s1", "smiles": "N[C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-].[H+].[K+]"}, {"compound_id": 3231432, "pref_name": "CLOMOXIR", "inchikey": "ACZKTJZXXSHIGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClO3/c15-12-7-5-11(6-8-12)4-2-1-3-9-14(10-18-14)13(16)17/h5-8H,1-4,9-10H2,(H,16,17)", "smiles": "OC(=O)C1(CCCCCc2ccc(Cl)cc2)CO1"}, {"compound_id": 3458576, "pref_name": "5-CYCLOPROPYL-1-ETHOXY-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "YEKWRXXJHXAILR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O2S2/c1-2-19-17-14(21-11-6-4-3-5-7-11)12(10-8-9-10)13(18)16-15(17)20/h3-7,10H,2,8-9H2,1H3,(H,16,18,20)", "smiles": "CCON1C(=S)NC(=O)C(=C1Sc2ccccc2)C3CC3"}, {"compound_id": 2128493, "pref_name": "TOCLADESINE", "inchikey": "CLLFEJLEDNXZNR-UUOKFMHZSA-N", "inchi": "InChI=1S/C10H11ClN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1", "smiles": "Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O"}, {"compound_id": 3247620, "pref_name": "AZIDOTRIPHENYLSILANE", "inchikey": "CUCDHIYTCSBMGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15N3Si/c19-20-21-22(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "[N-]=[N+]=N[Si](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3259250, "pref_name": "METHYL 2-[[3-[[[4-(ACETYLAMINO)PHENYL]AMINO]CARBONYL]-2-HYDROXY-1-NAPHTHYL]AZO]-4-[[(2,3-DICHLOROPHENYL)AMINO]CARBONYL]BENZOATE", "inchikey": "QLIKMYHDFVXMAH-UHFFFAOYSA-N", "inchi": "InChI=1/C34H25Cl2N5O6/c1-18(42)37-21-11-13-22(14-12-21)38-33(45)25-16-19-6-3-4-7-23(19)30(31(25)43)41-40-28-17-20(10-15-24(28)34(46)47-2)32(44)39-27-9-5-8-26(35)29(27)36/h3-17,43H,1-2H3,(H,37,42)(H,38,45)(H,39,44)", "smiles": "O=C(OC)C1=CC=C(C=C1N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C(C=C4)NC(=O)C)C(=O)NC=5C=CC=C(Cl)C5Cl"}, {"compound_id": 3199842, "pref_name": "2,6-DI-TERT-BUTYL-ALPHA-MERCAPTO-P-CRESOL", "inchikey": "SMMZXHBQLPPFJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24OS/c1-14(2,3)11-7-10(9-17)8-12(13(11)16)15(4,5)6/h7-8,16-17H,9H2,1-6H3", "smiles": "CC(C)(C)c1cc(CS)cc(c1O)C(C)(C)C"}, {"compound_id": 3240790, "pref_name": "(S)-3-AMINO-2,3,4,5-TETRAHYDRO-2-OXO-1H-1-BENAZEPINE-1-ACETIC ACID 1,1-DIMETHYL ETHYL ESTER", "inchikey": "QTEDVVHLTMELTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O3/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20/h4-7,12H,8-10,17H2,1-3H3", "smiles": "CC(C)(C)OC(=O)CN1c2ccccc2CCC(N)C1=O"}, {"compound_id": 3203817, "pref_name": "6-ETHOXY-2,3,4-TRIMETHYL-1,2,3,4-TETRAHYDROQUINOLINE", "inchikey": "YLDDCEXDGNXCIO-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H21NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-8,10,15H,5,9H2,1-4H3/t10-/m0/s1", "smiles": "CCOc1cc2c(NC(C)(C)CC2C)cc1"}, {"compound_id": 3202470, "pref_name": "CYCLOHEXANAMINE, N-CYCLOHEXYL-N-ETHYL-", "inchikey": "XRKQMIFKHDXFNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H27N/c1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h13-14H,2-12H2,1H3", "smiles": "CCN(C1CCCCC1)C1CCCCC1"}, {"compound_id": 3446523, "pref_name": "4-(4-O-BUTANOYLCYCLOHEXYLOXY)-CYCLOHEXYL BUTANOATE", "inchikey": "BEDWQDXRPKNXLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O5/c1-3-5-19(21)24-17-11-7-15(8-12-17)23-16-9-13-18(14-10-16)25-20(22)6-4-2/h15-18H,3-14H2,1-2H3", "smiles": "CCCC(=O)OC1CCC(CC1)OC2CCC(CC2)OC(=O)CCC"}, {"compound_id": 2319499, "pref_name": "RESEQUINIL", "inchikey": "JQOFKKWHXGQABB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O3/c1-10-20-17(22-25-10)14-9-13-15(21-18(14)23)6-7-19-16(13)11-4-3-5-12(8-11)24-2/h3-9H,1-2H3,(H,21,23)", "smiles": "COc1cccc(-c2nccc3[nH]c(=O)c(-c4noc(C)n4)cc23)c1"}, {"compound_id": 3196535, "pref_name": "LITMOMYCIN", "inchikey": "QBQXQYSJPWXZJL-KGLGCEDTSA-N", "inchi": "InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5?,6-,7+,8+,9-,21-,22+/m1/s1", "smiles": "C[C@@H]1[C@]2(c3c(c(c4c(c3O)C(=O)C5=C(C4=O)[C@H]6[C@H](CC(=O)O6)OC5C)O)[C@@H](O1)C[C@H]2O)O"}, {"compound_id": 3433249, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-(FURAN-3-YLMETHYLAMINO)-4-METHYLPENT-2-ENOATE ", "inchikey": "OWAZQEDHHBTUAG-PFONDFGASA-N", "inchi": "InChI=1S/C16H22N2O4/c1-4-20-7-8-22-16(19)14(9-17)15(12(2)3)18-10-13-5-6-21-11-13/h5-6,11-12,18H,4,7-8,10H2,1-3H3/b15-14-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cocc1)\\C(C)C)\\C#N"}, {"compound_id": 3441489, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(2-FLUOROPHENYL)-1,3,4-THIADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "PUNYGNDLCUZMRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClFN4O2S/c1-17(2,3)23-16(24)14(18)12(8-20-23)25-9-13-21-22-15(26-13)10-6-4-5-7-11(10)19/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2nnc(s2)c3ccccc3F"}, {"compound_id": 3233186, "pref_name": "1,2,3,6-TETRAHYDRO-N-OCTYL-3,6-METHANOPHTHALIMIDE", "inchikey": "YLHCJWZWKGVBOS-UHFFFAOYSA-N", "inchi": "InChI=1/C17H25NO2/c1-2-3-4-5-6-7-10-18-16(19)14-12-8-9-13(11-12)15(14)17(18)20/h8-9,12-15H,2-7,10-11H2,1H3", "smiles": "O=C1N(C(=O)C2C3C=CC(C3)C12)CCCCCCCC"}, {"compound_id": 3202385, "pref_name": "METHYL 1-METHYLPYRROL-2-ACETATE", "inchikey": "CGYVDYLHQYNGFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h3-5H,6H2,1-2H3", "smiles": "COC(=O)Cc1cccn1C"}, {"compound_id": 3440198, "pref_name": "METHYL N-(1-(3-BROMO-4-(TRIFLUOROMETHYL)PHENYL)-3-(2-CHLOROBENZOYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "WOUZAQDRZUFULJ-LUOAPIJWSA-N", "inchi": "InChI=1S/C20H17BrClF3N4O4S2/c1-11(34-3)27-33-19(32)28(2)35-29(12-8-9-14(15(21)10-12)20(23,24)25)18(31)26-17(30)13-6-4-5-7-16(13)22/h4-10H,1-3H3,(H,26,30,31)/b27-11+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1ccccc1Cl)c2ccc(c(Br)c2)C(F)(F)F)\\C"}, {"compound_id": 3198514, "pref_name": "FENTIN ACETATE", "inchikey": "WDQNIWFZKXZFAY-UHFFFAOYSA-M", "inchi": "InChI=1/3C6H5.C2H4O2.Sn/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1/rC20H18O2Sn/c1-17(21)22-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3", "smiles": "O=C(O[Sn](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)C"}, {"compound_id": 3244002, "pref_name": "ETHANETHIOAMIDE, N-1-NAPHTHALENYL-", "inchikey": "VCHHDIBIIGAJQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NS/c1-9(14)13-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H,13,14)", "smiles": "CC(=S)Nc1c2ccccc2ccc1"}, {"compound_id": 3209391, "pref_name": "SAMANDARINE", "inchikey": "HJCSQOSWSRPBOU-XTXNWKRWSA-N", "inchi": "InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1", "smiles": "[H][C@@]12C[C@H](O)C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H]3NC[C@H](O3)[C@]12C"}, {"compound_id": 3194220, "pref_name": "(\u00b1)-5-AMINOCYCLOHEXA-1,3-DIENE-1-CARBOXYLIC ACID HYDROCHLORIDE", "inchikey": "KFNRJXCQEJIBER-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)", "smiles": "[H+].[Cl-].NC1CC(=CC=C1)C(O)=O;NC1CC(=CC=C1)C(O)=O"}, {"compound_id": 3427666, "pref_name": "2-(4-(3-(4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)PROPOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "VZNSZPOJWAAUQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27ClN4O/c27-22-6-1-4-9-25(22)31-17-15-30(16-18-31)14-5-19-32-21-12-10-20(11-13-21)26-28-23-7-2-3-8-24(23)29-26/h1-4,6-13H,5,14-19H2,(H,28,29)", "smiles": "Clc1ccccc1N2CCN(CCCOc3ccc(cc3)c4nc5ccccc5[nH]4)CC2"}, {"compound_id": 3195946, "pref_name": "DECANEDIAMIDE, N,N'-BIS(3,4-DICYANOPHENYL)-", "inchikey": "NSKQFRRGJXVKEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6O2/c27-15-19-9-11-23(13-21(19)17-29)31-25(33)7-5-3-1-2-4-6-8-26(34)32-24-12-10-20(16-28)22(14-24)18-30/h9-14H,1-8H2,(H,31,33)(H,32,34)", "smiles": "O=C(CCCCCCCCC(=O)Nc1ccc(C#N)c(c1)C#N)Nc1cc(C#N)c(cc1)C#N"}, {"compound_id": 3439006, "pref_name": "5-METHOXY-6-METHYL-4-(4-HYDROXY-3-METHOXYPHENYL)-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "JZPXSMURKIJDAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O5/c1-7-11(13(18)21-3)12(16-14(19)15-7)8-4-5-9(17)10(6-8)20-2/h4-6,12,17H,1-3H3,(H2,15,16,19)", "smiles": "COC(=O)C1=C(C)NC(=O)NC1c2ccc(O)c(OC)c2"}, {"compound_id": 3448032, "pref_name": "CHLORPYRIFOS OXON", "inchikey": "NYTLRIIWLCWLJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13Cl3NO4P/c1-3-5-6(10)8(12)13(4-2)9(7(5)11)17-18(14,15)16/h8H,3-4H2,1-2H3,(H2,14,15,16)", "smiles": "CCN1C(Cl)C(=C(CC)C(=C1OP(=O)(O)O)Cl)Cl"}, {"compound_id": 3427488, "pref_name": "1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-METHYLIMINO-ETHYL]-UREA ", "inchikey": "JXURUBQNCQCHML-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N4O/c1-21-16(9-13-14(18)3-2-4-15(13)19)23-17(24)22-12-7-5-11(10-20)6-8-12/h2-8H,9H2,1H3,(H2,21,22,23,24)", "smiles": "C\\N=C(\\Cc1c(Cl)cccc1Cl)/NC(=O)Nc2ccc(cc2)C#N"}, {"compound_id": 3226115, "pref_name": "FORMAMIDE, N-METHYL-N-PHENYL-", "inchikey": "JIKUXBYRTXDNIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-9(7-10)8-5-3-2-4-6-8/h2-7H,1H3", "smiles": "CN(C=O)c1ccccc1"}, {"compound_id": 3206410, "pref_name": "BOLASTERONE", "inchikey": "IVFYLRMMHVYGJH-VLOLGRDOSA-N", "inchi": "InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1", "smiles": "C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12"}, {"compound_id": 3455322, "pref_name": "2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)-N-PROPYLACETAMIDE", "inchikey": "GBUMNTGIBZPTQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClNO/c1-4-10-17(14(18)11-16)15(12(2)3)13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3", "smiles": "CCCN(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3239059, "pref_name": "5-ETHYLDIHYDRO-5-(P-TOLYL)-1H,5H-PYRIMIDINE-4,6-DIONE", "inchikey": "QEZWGNXBAXQVJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O2/c1-3-13(10-6-4-9(2)5-7-10)11(16)14-8-15-12(13)17/h4-7H,3,8H2,1-2H3,(H,14,16)(H,15,17)", "smiles": "CCC1(C(=O)NCNC1=O)c1ccc(C)cc1"}, {"compound_id": 3439061, "pref_name": "3-CARBAMOYL-1-(PHENETHYLCARBAMOYL-METHYL)-PYRIDINIUM CHLORIDE", "inchikey": "USIPXEZPTBGCRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O2.ClH/c17-16(21)14-7-4-10-19(11-14)12-15(20)18-9-8-13-5-2-1-3-6-13;/h1-7,10-11H,8-9,12H2,(H2-,17,18,20,21);1H", "smiles": "[Cl-].NC(=O)c1ccc[n+](CC(=O)NCCc2ccccc2)c1"}, {"compound_id": 3254255, "pref_name": "ETHYL 3-CYANO-3-PHENYLPYRUVATE", "inchikey": "YWNRATDDUSMBPR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3", "smiles": "N#CC(C(=O)C(=O)OCC)C=1C=CC=CC1"}, {"compound_id": 2124665, "pref_name": "METYRAPONE", "inchikey": "FJLBFSROUSIWMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3", "smiles": "CC(C)(C(=O)c1cccnc1)c1cccnc1"}, {"compound_id": 3204191, "pref_name": "2(3H)-FURANONE, 5-(1,5-DIMETHYL-4-HEXEN-1-YL)DIHYDRO-", "inchikey": "BSLAGKJAUWCLKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-9(2)5-4-6-10(3)11-7-8-12(13)14-11/h5,10-11H,4,6-8H2,1-3H3", "smiles": "CC(CCC=C(C)C)C1CCC(=O)O1"}, {"compound_id": 3255036, "pref_name": "1-METHOXY-5-METHYLPHENAZINIUM METHYL SULPHATE", "inchikey": "MASUWVVNWALEEM-UHFFFAOYSA-M", "inchi": "InChI=1/C14H13N2O.CH4O4S/c1-16-11-7-4-3-6-10(11)15-14-12(16)8-5-9-13(14)17-2;1-5-6(2,3)4/h3-9H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=S(=O)([O-])OC.N=1C=2C=CC=CC2[N+](=C3C=CC=C(OC)C13)C"}, {"compound_id": 3202572, "pref_name": "2,4-DIHYDRO-2-(5-((2-HYDROXYETHYL)SULPHONYL)-2-METHOXYPHENYL)-5-METHYL-3H-PYRAZOL-3-ONE", "inchikey": "RXRCCQQVBOVNFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O5S/c1-9-7-13(17)15(14-9)11-8-10(3-4-12(11)20-2)21(18,19)6-5-16/h3-4,8,16H,5-7H2,1-2H3", "smiles": "COc1c(cc(cc1)S(=O)(=O)CCO)N1N=C(C)CC1=O"}, {"compound_id": 3448695, "pref_name": "(E)-1-BUTYL-5,6-DIMETHYL-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "LLTFIQGGYOCDKU-YBFXNURJSA-N", "inchi": "InChI=1S/C18H20N4O3/c1-4-5-8-21-16-10-13(3)12(2)9-15(16)20-18(21)19-11-14-6-7-17(25-14)22(23)24/h6-7,9-11H,4-5,8H2,1-3H3/b19-11+", "smiles": "CCCCn1c(\\N=C\\c2oc(cc2)[N+](=O)[O-])nc3cc(C)c(C)cc13"}, {"compound_id": 3195304, "pref_name": "JNJ-10198409 N-GLUCURONIDE C", "inchikey": "SEOXPQXQARYLQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24FN3O8/c1-34-15-7-10-6-14-17(13(10)9-16(15)35-2)26-27-22(14)28(12-5-3-4-11(25)8-12)23-20(31)18(29)19(30)21(36-23)24(32)33/h3-5,7-9,18-21,23,29-31H,6H2,1-2H3,(H,26,27)(H,32,33)", "smiles": "COc1cc2Cc3c(c2cc1OC)[nH]nc3N(c1cccc(c1)F)C1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3196644, "pref_name": "3-(CHLOROMETHYL)BENZO(B)THIOPHENE", "inchikey": "JIXGRXJTSCZWNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5H2", "smiles": "ClCc1csc2c1cccc2"}, {"compound_id": 3216382, "pref_name": "DESMETHYLDIAZEPAM", "inchikey": "AKPLHCDWDRPJGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)", "smiles": "Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1"}, {"compound_id": 3430310, "pref_name": "BERGENIN", "inchikey": "YWJXCIXBAKGUKZ-HJJNZUOJSA-N", "inchi": "InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1", "smiles": "COc1c(O)cc2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c2c1O"}, {"compound_id": 3248073, "pref_name": "2-(2-(NONYLPHENOXY)ETHOXY)ETHYL STEARATE", "inchikey": "UOPBRKAGOWPWKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-30-37(38)41-34-32-39-31-33-40-36-29-26-25-28-35(36)27-23-21-19-10-8-6-4-2/h25-26,28-29H,3-24,27,30-34H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC1=CC=CC=C1CCCCCCCCC"}, {"compound_id": 3250475, "pref_name": "O-ACETYLPSILOCIN", "inchikey": "RTLRUOSYLFOFHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O2/c1-10(17)18-13-6-4-5-12-14(13)11(9-15-12)7-8-16(2)3/h4-6,9,15H,7-8H2,1-3H3", "smiles": "CC(=O)OC1=CC=CC2=C1C(=CN2)CCN(C)C"}, {"compound_id": 3194614, "pref_name": "3,5,9-TRIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM,4-HYDROXY-7-METHOXY-N,N,N-TRIMETHYL-, INNER SALT, 4-OXIDE,(R)-", "inchikey": "GVMCXWJIRSIWFJ-JTQLQIEISA-O", "inchi": "InChI=1S/C10H24NO5P/c1-6-10(14-5)9-16-17(12,13)15-8-7-11(2,3)4/h10H,6-9H2,1-5H3/p+1/t10-/m0/s1", "smiles": "CC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC"}, {"compound_id": 3460795, "pref_name": "4-[(4-FLUORO-BENZYLIDINE)-AMINO]-2-[4-(5-MERCAPTO-[1,3,4]OXADIAZOL-2-YL)PHENYL]-5-METHYL-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE", "inchikey": "AVQBFIBWSUNODX-KEBDBYFISA-N", "inchi": "InChI=1S/C18H13FN6O2S/c1-11-23-25(15-8-4-13(5-9-15)16-21-22-17(28)27-16)18(26)24(11)20-10-12-2-6-14(19)7-3-12/h2-10H,1H3,(H,22,28)/b20-10+", "smiles": "CC1=NN(C(=O)N1\\N=C\\c2ccc(F)cc2)c3ccc(cc3)c4oc(S)nn4"}, {"compound_id": 3201193, "pref_name": "METHYL N-BENZYLOXYCARBONYLGLYCINATE", "inchikey": "DZYBBBYFLOPVOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-15-10(13)7-12-11(14)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14)", "smiles": "COC(=O)CNC(=O)OCc1ccccc1"}, {"compound_id": 3245750, "pref_name": "IMIDODICARBONIMIDIC DIAMIDE", "inchikey": "XNCOSPRUTUOJCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)", "smiles": "NC(NC(N)=N)=N"}, {"compound_id": 3452313, "pref_name": "2-(3-(4-CHLOROPHENYL)-2-((4-METHOXYBENZYLIDENE)HYDRAZONO)-2,3-DIHYDROTHIAZOL-4-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "NNNYFUPMCKJUHI-SCHRPIHLSA-N", "inchi": "InChI=1S/C23H16ClN3O3S/c1-30-19-9-2-15(3-10-19)13-25-26-23-27(17-6-4-16(24)5-7-17)21(14-31-23)20-12-18(28)8-11-22(20)29/h2-14H,1H3/b25-13+,26-23-", "smiles": "COc1ccc(\\C=N\\N=C\\2/SC=C(N2c3ccc(Cl)cc3)C4=CC(=O)C=CC4=O)cc1"}, {"compound_id": 2127295, "pref_name": "MARIZOMIB", "inchikey": "NGWSFRIPKNWYAO-SHTIJGAHSA-N", "inchi": "InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1", "smiles": "C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl"}, {"compound_id": 2320035, "pref_name": "MESCALINE", "inchikey": "RHCSKNNOAZULRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3", "smiles": "COc1cc(CCN)cc(OC)c1OC"}, {"compound_id": 3233662, "pref_name": "3H-1,2,3-TRIAZOLO[4,5-B]PYRIDINE, 3-HYDROXY-", "inchikey": "FPIRBHDGWMWJEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4O/c10-9-5-4(7-8-9)2-1-3-6-5/h1-3,10H", "smiles": "On1nnc2c1nccc2"}, {"compound_id": 3216827, "pref_name": "SODIUM 5-[(4-HYDROXYPHENYL)AZO]-8-[(2-METHOXYPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "SVRWKURPXSKISF-UHFFFAOYSA-M", "inchi": "InChI=1/C23H18N4O5S.Na/c1-32-23-5-3-2-4-22(23)27-26-21-13-12-20(25-24-15-6-8-16(28)9-7-15)18-11-10-17(14-19(18)21)33(29,30)31;/h2-14,28H,1H3,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(O)C=C3)=CC=C(N=NC=4C=CC=CC4OC)C2C1"}, {"compound_id": 3214723, "pref_name": "2'-(4-METHYLBENZOYL)-2-NAPHTHOHYDRAZIDE", "inchikey": "MZJUACPKDPRXTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O2/c1-13-6-8-15(9-7-13)18(22)20-21-19(23)17-11-10-14-4-2-3-5-16(14)12-17/h2-12H,1H3,(H,20,22)(H,21,23)", "smiles": "Cc1ccc(cc1)C(=O)NNC(=O)c1ccc2ccccc2c1"}, {"compound_id": 3432852, "pref_name": "(3S,6S)-3-((1H-INDOL-3-YL)METHYL)-6-METHYLPIPERAZINE-2,5-DIONE", "inchikey": "VDMMFAOUINDEGC-UFBFGSQYSA-N", "inchi": "InChI=1S/C14H15N3O2/c1-8-13(18)17-12(14(19)16-8)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15H,6H2,1H3,(H,16,19)(H,17,18)/t8-,12-/m0/s1", "smiles": "C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O"}, {"compound_id": 3222794, "pref_name": "(METHYL-2-PHENOXYETHOXY)PROPANOL", "inchikey": "RQKBSKJEOCLWKX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O3/c1-3-12(13)15-10(2)9-14-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9H2,1-2H3", "smiles": "OC(OC(C)COC=1C=CC=CC1)CC"}, {"compound_id": 3195784, "pref_name": "1,2-EPOXYCYCLOPENTANE", "inchikey": "GJEZBVHHZQAEDB-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O/c1-2-4-5(3-1)6-4/h4-5H,1-3H2", "smiles": "O1C2CCCC12"}, {"compound_id": 3235574, "pref_name": "DIISOPROPYLNAPHTHALENE", "inchikey": "GFZWCYSEPXDDRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20/c1-11(2)13-7-5-10-16-14(12(3)4)8-6-9-15(13)16/h5-12H,1-4H3", "smiles": "CC(C)c1cccc2c1cccc2C(C)C"}, {"compound_id": 3260837, "pref_name": "TETRADECANAMIDE", "inchikey": "QEALYLRSRQDCRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H2,15,16)", "smiles": "CCCCCCCCCCCCCC(=O)N"}, {"compound_id": 2128162, "pref_name": "SELICICLIB", "inchikey": "BTIHMVBBUGXLCJ-OAHLLOKOSA-N", "inchi": "InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1", "smiles": "CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1"}, {"compound_id": 3212756, "pref_name": "5-ACETAMIDO-3-AMINO-2-HYDROXYBENZENESULPHONIC ACID", "inchikey": "FVELBSCPKVNJHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O5S/c1-4(11)10-5-2-6(9)8(12)7(3-5)16(13,14)15/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)", "smiles": "CC(=O)Nc1cc(c(O)c(N)c1)S(=O)(=O)O"}, {"compound_id": 3221348, "pref_name": "2-(4-NITROPHENYL)PROPIONIC ACID", "inchikey": "RBSRRICSXWXMRC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9NO4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12)", "smiles": "O=C(O)C(C1=CC=C(C=C1)[N+](=O)[O-])C"}, {"compound_id": 3452309, "pref_name": "2-(2-((4-METHOXYBENZYLIDENE)HYDRAZONO)-3-P-TOLYL-2,3-DIHYDROTHIAZOL-4-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "NORJZGYXZOQESZ-HLMATHERSA-N", "inchi": "InChI=1S/C24H19N3O3S/c1-16-3-7-18(8-4-16)27-22(21-13-19(28)9-12-23(21)29)15-31-24(27)26-25-14-17-5-10-20(30-2)11-6-17/h3-15H,1-2H3/b25-14+,26-24-", "smiles": "COc1ccc(\\C=N\\N=C\\2/SC=C(N2c3ccc(C)cc3)C4=CC(=O)C=CC4=O)cc1"}, {"compound_id": 3440404, "pref_name": "(E)-METHYL 2-(2-((4-CINNAMOYLPHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "PXOCTAUOYXLDRJ-KCQNBEDUSA-N", "inchi": "InChI=1S/C27H24O5/c1-30-19-25(27(29)31-2)24-11-7-6-10-22(24)18-32-23-15-13-21(14-16-23)26(28)17-12-20-8-4-3-5-9-20/h3-17,19H,18H2,1-2H3/b17-12+,25-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3ccccc3"}, {"compound_id": 3227755, "pref_name": "COUMAPHOS OXON", "inchikey": "FDYMERLIFOUIRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClO6P/c1-4-18-22(17,19-5-2)21-10-6-7-11-9(3)13(15)14(16)20-12(11)8-10/h6-8H,4-5H2,1-3H3", "smiles": "CCOP(=O)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1"}, {"compound_id": 3233835, "pref_name": "2,2-BIS(HYDROXYMETHYL)BUTYL PALMITATE", "inchikey": "ROXXKZWLQOWAJU-UHFFFAOYSA-N", "inchi": "InChI=1/C22H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)26-20-22(4-2,18-23)19-24/h23-24H,3-20H2,1-2H3", "smiles": "O=C(OCC(CO)(CO)CC)CCCCCCCCCCCCCCC"}, {"compound_id": 3460451, "pref_name": "N-(6-((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)PYRIDIN-3-YL)THIOPHENE-2-CARBOXAM-IDE", "inchikey": "RJQSXOPTQDWJAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O4S/c1-12-9-19(23)26-16-10-14(5-6-15(12)16)25-18-7-4-13(11-21-18)22-20(24)17-3-2-8-27-17/h2-11H,1H3,(H,22,24)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)c4cccs4)cn3)ccc12"}, {"compound_id": 3200726, "pref_name": "TOBORINONE", "inchikey": "BYKYPZBCMBEEGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O5/c1-26-19-7-3-14(9-20(19)27-2)11-22-12-16(24)13-28-17-5-6-18-15(10-17)4-8-21(25)23-18/h3-10,16,22,24H,11-13H2,1-2H3,(H,23,25)", "smiles": "COc1ccc(CNCC(O)COc2ccc3NC(=O)C=Cc3c2)cc1OC"}, {"compound_id": 3242033, "pref_name": "DISODIUM 4-AMINO-5-HYDROXY-6-[(4-NITRO-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "RPFYOGYELBEOTD-UHFFFAOYSA-L", "inchi": "InChI=1/C16H12N4O9S2.2Na/c17-11-7-10(30(24,25)26)5-8-1-3-13(16(21)15(8)11)19-18-12-4-2-9(20(22)23)6-14(12)31(27,28)29;;/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=CC3=CC(=CC(N)=C3C2O)S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3248747, "pref_name": "1,2,4,6,9-PENTACHLORODIBENZOFURAN", "inchikey": "QDQFGVXGPSYEJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-2-5(14)11-8(4)9-10(17)6(15)3-7(16)12(9)18-11/h1-3H", "smiles": "ClC1=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3C2=C(Cl)C=C1"}, {"compound_id": 3193085, "pref_name": "2-OXETANONE, 4-(8Z)-8-HEPTADECENYLIDENE-3-(7Z)-7-HEXADECENYL-", "inchikey": "NTLJTEOZVLQFPY-CLFAGFIQNA-N", "inchi": "InChI=1S/C36H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34(36(37)38-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-34H,3-16,21-32H2,1-2H3/b19-17+,20-18+,35-33+/t34-/m0/s1", "smiles": "CCCCCCCCC=CCCCCCCC=C1OC(=O)C1CCCCCCC=CCCCCCCCC"}, {"compound_id": 2125943, "pref_name": "BENFLUOREX", "inchikey": "CJAVTWRYCDNHSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3", "smiles": "CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1"}, {"compound_id": 3224729, "pref_name": "ETHYL 3-[2-(2-METHYL-1-OXOPROPOXY)PHENYL]ACRYLATE", "inchikey": "SYUQBLIYJBQOHW-MDZDMXLPSA-N", "inchi": "InChI=1/C15H18O4/c1-4-18-14(16)10-9-12-7-5-6-8-13(12)19-15(17)11(2)3/h5-11H,4H2,1-3H3", "smiles": "O=C(OCC)C=CC=1C=CC=CC1OC(=O)C(C)C"}, {"compound_id": 3219130, "pref_name": "3-METHYLBENZOPHENONE", "inchikey": "URBLVRAVOIVZFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O/c1-11-6-5-9-13(10-11)14(15)12-7-3-2-4-8-12/h2-10H,1H3", "smiles": "Cc1cc(ccc1)C(=O)c1ccccc1"}, {"compound_id": 3246523, "pref_name": "PHENOTHRIN [(1R)-TRANS- ISOMER]", "inchikey": "SBNFWQZLDJGRLK-RTWAWAEBSA-N", "inchi": "InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m1/s1", "smiles": "CC(C)=C[C@@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C"}, {"compound_id": 3214594, "pref_name": "5-[[4-[[4-[(3-CARBOXY-4-CHLOROPHENYL)AMINO]PHENYL]PHENYLMETHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]AMINO]-2-CHLOROBENZOIC ACID", "inchikey": "JPOAXWSMFOLMQH-ALPNJANWSA-N", "inchi": "InChI=1/C33H22Cl2N2O4/c34-29-16-14-25(18-27(29)32(38)39)36-23-10-6-21(7-11-23)31(20-4-2-1-3-5-20)22-8-12-24(13-9-22)37-26-15-17-30(35)28(19-26)33(40)41/h1-19,36H,(H,38,39)(H,40,41)", "smiles": "O=C(O)C1=CC(N=C2C=CC(C=C2)=C(C=3C=CC=CC3)C4=CC=C(C=C4)NC5=CC=C(Cl)C(=C5)C(=O)O)=CC=C1Cl"}, {"compound_id": 3443136, "pref_name": "ETHYL 6-METHYL-2-THIOXO-4-(4-(3-(2-(TRIFLUOROMETHOXY)PHENYL)THIOUREIDO)PHENYL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "CLUFFDACKNPGPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F3N4O3S2/c1-3-31-19(30)17-12(2)26-20(33)29-18(17)13-8-10-14(11-9-13)27-21(34)28-15-6-4-5-7-16(15)32-22(23,24)25/h4-11,18H,3H2,1-2H3,(H2,26,29,33)(H2,27,28,34)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3ccccc3OC(F)(F)F)cc2"}, {"compound_id": 3194202, "pref_name": "N,N'-DIMETHYLUREA", "inchikey": "MGJKQDOBUOMPEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)", "smiles": "CNC(=O)NC"}, {"compound_id": 3437121, "pref_name": "2-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(2,6-DICHLOROPHENYL)ACETAMIDE", "inchikey": "UVWVCRXWINAUJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N6O2S/c18-10-4-3-5-11(19)16(10)20-14(26)9-28-17-23-22-15(27-17)8-25-13-7-2-1-6-12(13)21-24-25/h1-7H,8-9H2,(H,20,26)", "smiles": "Clc1cccc(Cl)c1NC(=O)CSc2oc(Cn3nnc4ccccc34)nn2"}, {"compound_id": 3459387, "pref_name": "N1-(5-METHYL-6A,10A-DIHYDRO-5H-INDOLO[2,3-B]QUINOLIN-11-YL)PROPANE-1,3-DIAMINE", "inchikey": "HBJXIOLROYQESO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4/c1-23-16-10-5-3-8-14(16)18(21-12-6-11-20)17-13-7-2-4-9-15(13)22-19(17)23/h2-5,7-10,13,15,21H,6,11-12,20H2,1H3", "smiles": "CN1C2=NC3C=CC=CC3C2=C(NCCCN)c4ccccc14"}, {"compound_id": 3259026, "pref_name": "1,3-BIS[(2-HYDROXYETHYL)SULFANYL]PROPAN-2-OL", "inchikey": "PCRNGXWCZSMLIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O3S2/c8-1-3-11-5-7(10)6-12-4-2-9/h7-10H,1-6H2", "smiles": "OCCSCC(O)CSCCO"}, {"compound_id": 3256297, "pref_name": "4-(2,5-DIHYDROXYPHENYL)-5-HYDROXY-7-METHOXY-2-BENZOPYRONE", "inchikey": "SLKYVJWZJRRXFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-21-9-5-13(19)16-11(7-15(20)22-14(16)6-9)10-4-8(17)2-3-12(10)18/h2-7,17-19H,1H3", "smiles": "COc1cc(O)c2c(oc(=O)cc2c2cc(O)ccc2O)c1"}, {"compound_id": 3252267, "pref_name": "METHYLENEBIS(DIPHENYLARSINE)", "inchikey": "AJVCEIPMQIRLFR-UHFFFAOYSA-N", "inchi": "InChI=1/C25H22As2/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2", "smiles": "C([As](c1ccccc1)c2ccccc2)[As](c3ccccc3)c4ccccc4"}, {"compound_id": 3222126, "pref_name": "NITROCLOFENE", "inchikey": "DIRNVHCNISKNQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2N2O6/c14-8-2-6(13(19)11(4-8)17(22)23)1-7-3-9(16(20)21)5-10(15)12(7)18/h2-5,18-19H,1H2", "smiles": "Oc1c(Cl)cc(cc1Cc2cc(Cl)cc(c2O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3229200, "pref_name": "6-TERT-BUTYLQUINOLINE", "inchikey": "JHAWWJQGHKGXHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12/h4-9H,1-3H3", "smiles": "CC(C)(C)c1cc2cccnc2cc1"}, {"compound_id": 3430053, "pref_name": "5,6-BIS(4-METHOXYPHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-SULFONAMIDE ", "inchikey": "XJIQRUOCBDZICF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O4S2/c1-25-13-7-3-11(4-8-13)15-16(12-5-9-14(26-2)10-6-12)22-17(20-15)27-18(21-22)28(19,23)24/h3-10H,1-2H3,(H2,19,23,24)", "smiles": "COc1ccc(cc1)c2nc3sc(nn3c2c4ccc(OC)cc4)S(=O)(=O)N"}, {"compound_id": 3256475, "pref_name": "1,4-CYCLOHEXANEDICARBOXYLIC ACID", "inchikey": "PXGZQGDTEZPERC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)", "smiles": "OC(=O)C1CCC(CC1)C(O)=O"}, {"compound_id": 2127906, "pref_name": "PREXASERTIB", "inchikey": "DOTGPNHGTYJDEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)", "smiles": "COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1"}, {"compound_id": 2124171, "pref_name": "HYDRALAZINE HYDROCHLORIDE", "inchikey": "ZUXNZUWOTSUBMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4.ClH/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;/h1-5H,9H2,(H,11,12);1H", "smiles": "Cl.NNc1nncc2ccccc12"}, {"compound_id": 2124094, "pref_name": "GEMCITABINE HYDROCHLORIDE", "inchikey": "OKKDEIYWILRZIA-OSZBKLCCSA-N", "inchi": "InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1", "smiles": "Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1"}, {"compound_id": 3453752, "pref_name": "ETHYL 1-{5-[4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL]-6-FLUORO BENZOTHIAZOL-2-YLTHIO}PROPANOATE", "inchikey": "MLNCRMHCUGKDEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15F3N4O3S2/c1-4-26-13(24)7(2)27-15-20-10-6-11(9(17)5-12(10)28-15)23-16(25)22(14(18)19)8(3)21-23/h5-7,14H,4H2,1-3H3", "smiles": "CCOC(=O)C(C)Sc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2s1"}, {"compound_id": 3210132, "pref_name": "1,3,4-THIADIAZOLE-2(3H)-THIONE, 5-ANILINO-", "inchikey": "BOJLJKMUGYYKCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3S2/c12-8-11-10-7(13-8)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)", "smiles": "S=c1[nH]nc(Nc2ccccc2)s1"}, {"compound_id": 3206018, "pref_name": "C15, 2 EO CARBOXYMETHYLATED ACID", "inchikey": "WLLWSKLQCVTLLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-17-23-18-19(20)21/h2-18H2,1H3,(H,20,21)", "smiles": "O=C(O)COCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3455646, "pref_name": "5-(2,6-DIFLUOROPHENYL)-2-(2-METHYL-4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "CEKLGSHYXUXULS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9F5N2O2S/c1-8-7-9(25-16(19,20)21)5-6-12(8)23-15(24)22-14(26-23)13-10(17)3-2-4-11(13)18/h2-7H,1H3", "smiles": "Cc1cc(OC(F)(F)F)ccc1N2SC(=NC2=O)c3c(F)cccc3F"}, {"compound_id": 3430356, "pref_name": "4-[4-[(THIOPHEN-2-YLMETHYL)AMINO]-6-TRIFLUOROMETHYLPYRIMIDIN-2-YL]BENZENESULFONAMIDE ", "inchikey": "RBYUXNKKRZGNIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F3N4O2S2/c17-16(18,19)13-8-14(21-9-11-2-1-7-26-11)23-15(22-13)10-3-5-12(6-4-10)27(20,24)25/h1-8H,9H2,(H2,20,24,25)(H,21,22,23)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2nc(NCc3cccs3)cc(n2)C(F)(F)F"}, {"compound_id": 3244494, "pref_name": "4-FLUORO-3-METHYLANISOLE", "inchikey": "XZBXPBDJLUJLEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9FO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3", "smiles": "COc1ccc(F)c(C)c1"}, {"compound_id": 2128400, "pref_name": "TEGOBUVIR", "inchikey": "XBEQSQDCBSKCHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2", "smiles": "Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1"}, {"compound_id": 2321773, "pref_name": "TRIPROLIDINE", "inchikey": "CBEQULMOCCWAQT-WOJGMQOQSA-N", "inchi": "InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+", "smiles": "Cc1ccc(/C(=C\\CN2CCCC2)c2ccccn2)cc1"}, {"compound_id": 3453591, "pref_name": "(Z)-4-BROMO-2-METHYL-N-(OXAZOLIDIN-2-YLIDENE)ANILINE", "inchikey": "FUCHLMIIONRHTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrN2O/c1-7-6-8(11)2-3-9(7)13-10-12-4-5-14-10/h2-3,6H,4-5H2,1H3,(H,12,13)", "smiles": "Cc1cc(Br)ccc1\\N=C/2\\NCCO2"}, {"compound_id": 3259993, "pref_name": "2-{[(3,5-DICHLOROPHENYL)IMINO](HYDROXY)METHOXY}-2-METHYLBUT-3-ENOIC ACID", "inchikey": "KTXGWKXVQGCPAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11Cl2NO4/c1-3-12(2,10(16)17)19-11(18)15-9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3,(H,15,18)(H,16,17)", "smiles": "CC(OC(=O)Nc1cc(Cl)cc(Cl)c1)(C=C)C(O)=O"}, {"compound_id": 3242178, "pref_name": "DISODIUM 4-[[5-CHLORO-6-METHYL-2-(METHYLSULPHONYL)-4-PYRIMIDINYL]AMINO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "OGDLMMQJBPESNI-UHFFFAOYSA-L", "inchi": "InChI=1/C16H14ClN3O9S3.2Na/c1-7-14(17)15(20-16(18-7)30(2,22)23)19-11-5-9(31(24,25)26)3-8-4-10(32(27,28)29)6-12(21)13(8)11;;/h3-6,21H,1-2H3,(H,18,19,20)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C=2C(C1)=CC(=CC2NC=3N=C(N=C(C3Cl)C)S(=O)(=O)C)S(=O)(=O)[O-]"}, {"compound_id": 3218577, "pref_name": "CARMINIC ACID", "inchikey": "DGQLVPJVXFOQEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)", "smiles": "Cc1c(C(O)=O)c(O)cc2C(=O)c3c(O)c(O)c(C4OC(CO)C(O)C(O)C4O)c(O)c3C(=O)c12"}, {"compound_id": 3226501, "pref_name": "2,3,7,8-TETRAHYDRO-2,5,8-BENZOTRIOXACYCLOUNDECINE-1,9-DIONE", "inchikey": "PMDHMYFSRFZGIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O5/c11-9-3-1-2-4-10(12)15-8-6-13-5-7-14-9/h1-8H2", "smiles": "O=C1CCCCC(=O)OCCOCCO1"}, {"compound_id": 3207098, "pref_name": "4-CHLORO-1,2-DIAMINOBENZENE", "inchikey": "BXIXXXYDDJVHDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2", "smiles": "C1=CC(=C(C=C1Cl)N)N"}, {"compound_id": 3201139, "pref_name": "1,3-PROPANEDIONE, 1,3-DI-2-FURANYL-2-(1-METHYLNAPHTHO[1,2-D]THIAZOL-2(1H)-YLIDENE)-", "inchikey": "SGMODQNVAQABMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15NO4S/c1-24-20-15-7-3-2-6-14(15)10-11-18(20)29-23(24)19(21(25)16-8-4-12-27-16)22(26)17-9-5-13-28-17/h2-13H,1H3", "smiles": "Cn1c(=C(C(=O)c2ccco2)C(=O)c2ccco2)sc2c1c1ccccc1cc2"}, {"compound_id": 3450745, "pref_name": "4,10-DIFLUORO-2,8-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "XVQNIILQYFDYGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F2N2/c1-10-3-12-7-20-9-21(16(12)14(18)5-10)8-13-4-11(2)6-15(19)17(13)20/h3-6H,7-9H2,1-2H3", "smiles": "Cc1cc(F)c2N3CN(Cc2c1)c4c(F)cc(C)cc4C3"}, {"compound_id": 3261108, "pref_name": "TRIS(2-CHLOROETHYL)AMINE HYDROCHLORIDE", "inchikey": "VEAUDLLZYJVHRI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12Cl3N.ClH/c7-1-4-10(5-2-8)6-3-9;/h1-6H2;1H", "smiles": "Cl.ClCCN(CCCl)CCCl"}, {"compound_id": 3428374, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-BUTYL-3-HEXYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "CMECCSRIBZAWQV-QOMWVZHYSA-N", "inchi": "InChI=1S/C30H42N4O4/c1-5-8-11-12-19-32-26(28(35)33(30(32)37)18-10-7-3)20-25-21-31-27(13-9-6-2)34(25)22-23-14-16-24(17-15-23)29(36)38-4/h14-17,20-21H,5-13,18-19,22H2,1-4H3/b26-20-", "smiles": "CCCCCCN1C(=O)N(CCCC)C(=O)/C/1=C/c2cnc(CCCC)n2Cc3ccc(cc3)C(=O)OC"}, {"compound_id": 3246427, "pref_name": "BENZOYL CHLORIDE, 3-CHLORO-", "inchikey": "WHIHIKVIWVIIER-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H", "smiles": "ClC(=O)c1cc(Cl)ccc1"}, {"compound_id": 2125024, "pref_name": "POSACONAZOLE", "inchikey": "RAGOYPUPXAKGKH-XAKZXMRKSA-N", "inchi": "InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1", "smiles": "CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O"}, {"compound_id": 3427021, "pref_name": "4-HYDROXYPHENYLMETHYLENE HYDANTOIN", "inchikey": "UPDDIBZITPTASO-YVMONPNESA-N", "inchi": "InChI=1S/C10H8N2O3/c13-7-3-1-6(2-4-7)5-8-9(14)12-10(15)11-8/h1-5,13H,(H2,11,12,14,15)/b8-5-", "smiles": "Oc1ccc(\\C=C\\2/NC(=O)NC2=O)cc1"}, {"compound_id": 3205660, "pref_name": "1-NITRO-2-(PHENYLSULPHONYL)BENZENE", "inchikey": "GKNMUCPEXSCGKC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9NO4S/c14-13(15)11-8-4-5-9-12(11)18(16,17)10-6-2-1-3-7-10/h1-9H", "smiles": "O=[N+]([O-])C=1C=CC=CC1S(=O)(=O)C=2C=CC=CC2"}, {"compound_id": 3433724, "pref_name": "(E)-TETRADEC-2-ENAL", "inchikey": "WHOZNOZYMBRCBL-OUKQBFOZSA-N", "inchi": "InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-14H,2-11H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC\\C=C\\C=O"}, {"compound_id": 3215780, "pref_name": "PHENOL, 2,6-BIS[(2-HYDROXY-3,5-DINONYLPHENYL)METHYL]-4-NONYL-", "inchikey": "OQPIHNGDAXSXSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C65H108O3/c1-6-11-16-21-26-31-36-41-54-46-57(44-39-34-29-24-19-14-9-4)63(66)59(48-54)52-61-50-56(43-38-33-28-23-18-13-8-3)51-62(65(61)68)53-60-49-55(42-37-32-27-22-17-12-7-2)47-58(64(60)67)45-40-35-30-25-20-15-10-5/h46-51,66-68H,6-45,52-53H2,1-5H3", "smiles": "CCCCCCCCCc1cc(CCCCCCCCC)c(O)c(Cc2cc(CCCCCCCCC)cc(Cc3cc(CCCCCCCCC)cc(CCCCCCCCC)c3O)c2O)c1"}, {"compound_id": 3236207, "pref_name": "URIDYLYL(5'<U+2192>2')ADENOSINE", "inchikey": "HNYPCGVMDCYEEX-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(12(30)7(3-27)36-18)38-39(33,34)35-4-8-11(29)13(31)17(37-8)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)", "smiles": "O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OC3C(O)C(OC3N4C=NC=5C(=NC=NC54)N)CO)C(O)C2O"}, {"compound_id": 3450317, "pref_name": "N-(2-ISOPROPYLPHENYL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "TYNAHTLVVXSRAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F3N3O/c1-9(2)10-6-4-5-7-12(10)19-14(22)11-8-21(3)20-13(11)15(16,17)18/h4-9H,1-3H3,(H,19,22)", "smiles": "CC(C)c1ccccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3206642, "pref_name": "METHYL 18-\u00df-ACETOXY-10,17-A-DIMETHOXY-3-OXO-2,3-SECO-20-A-YOHIMBANE-16-\u00df-CARBOXYLATE", "inchikey": "BTQSFHGEXFKNQE-UHFFFAOYSA-N", "inchi": "InChI=1/C25H32N2O7/c1-14(28)34-21-9-16-13-27(22(29)11-19(16)23(24(21)32-3)25(30)33-4)8-7-15-12-26-20-6-5-17(31-2)10-18(15)20/h5-6,10,12,16,19,21,23-24,26H,7-9,11,13H2,1-4H3", "smiles": "O=C(OC1CC2CN(C(=O)CC2C(C(=O)OC)C1OC)CCC3=CNC=4C=CC(OC)=CC43)C"}, {"compound_id": 3198723, "pref_name": "3-(3,4-DICHLOROPHENYL)-2,3-DIHYDRO-N-METHYL-1H-INDEN-1-AMINE HYDROCHLORIDE", "inchikey": "QICQDZXGZOVTEF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15Cl2N.ClH/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10;/h2-8,13,16,19H,9H2,1H3;1H", "smiles": "Cl.ClC1=CC=C(C=C1Cl)C2C=3C=CC=CC3C(NC)C2"}, {"compound_id": 3248321, "pref_name": "QUINDONIUM BROMIDE(USAN)", "inchikey": "AFZUMYMXNCDSQR-UHFFFAOYSA-O", "inchi": "InChI=1S/C16H19NO/c18-13-5-6-14-12(10-13)8-9-17-15-3-1-2-11(15)4-7-16(14)17/h5-6,10-11,15H,1-4,7-9H2/p+1", "smiles": "[Br-].Oc1ccc2c(CC[N+]3=C2CCC4CCCC34)c1"}, {"compound_id": 3195086, "pref_name": "FLORFENICOL AMINE", "inchikey": "XLSYLQDVLAXIKK-NXEZZACHSA-N", "inchi": "InChI=1S/C10H14FNO3S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-10,13H,6,12H2,1H3/t9-,10-/m1/s1", "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)N)O"}, {"compound_id": 3224032, "pref_name": "[2-[[(6-AMINO-1-OXOHEXYL)OXY]METHYL]-2-(HYDROXYMETHYL)BUTYL] HYDROGEN CYCLOHEXANE-1,2-DICARBOXYLATE", "inchikey": "CPEPBVDDMUAZAA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H35NO7/c1-2-20(12-22,13-27-17(23)10-4-3-7-11-21)14-28-19(26)16-9-6-5-8-15(16)18(24)25/h15-16,22H,2-14,21H2,1H3,(H,24,25)", "smiles": "O=C(OCC(CO)(COC(=O)C1CCCCC1C(=O)O)CC)CCCCCN"}, {"compound_id": 2125632, "pref_name": "ZOLPIDEM TARTRATE", "inchikey": "VXRDAMSNTXUHFX-UHFFFAOYSA-N", "inchi": "InChI=1S/2C19H21N3O.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3432704, "pref_name": "(2E)-3-(2-CHLORO-7-METHYLQUINOLIN-3-YL)-1-(3-METHYLTHIEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "LNCDVFISZWHUGM-AATRIKPKSA-N", "inchi": "InChI=1S/C18H14ClNOS/c1-11-3-4-13-10-14(18(19)20-15(13)9-11)5-6-16(21)17-12(2)7-8-22-17/h3-10H,1-2H3/b6-5+", "smiles": "Cc1ccc2cc(\\C=C\\C(=O)c3sccc3C)c(Cl)nc2c1"}, {"compound_id": 3252565, "pref_name": "4-BROMO-1-ISOTHIOCYANATO-O-TOLUENE", "inchikey": "YASXCQRGYJGIKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3", "smiles": "Cc1c(ccc(Br)c1)N=C=S"}, {"compound_id": 3435661, "pref_name": "7-(3-BROMOPHENYL)-9,10-DIHYDRO-7H,11HBENZOPYRANO[3,2-C]CHROMENE-6,8-DIONE", "inchikey": "CJLFUVRSQFXMOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15BrO4/c23-13-6-3-5-12(11-13)18-19-15(24)8-4-10-17(19)26-21-14-7-1-2-9-16(14)27-22(25)20(18)21/h1-3,5-7,9,11,18H,4,8,10H2", "smiles": "Brc1cccc(c1)C2C3=C(CCCC3=O)OC4=C2C(=O)Oc5ccccc45"}, {"compound_id": 3238539, "pref_name": "(1H-INDOL-3-YL)(2,2,3,3-TETRAMETHYLCYCLOPROPYL)METHANONE", "inchikey": "WYZQBEQQQKCTHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO/c1-15(2)14(16(15,3)4)13(18)11-9-17-12-8-6-5-7-10(11)12/h5-9,14,17H,1-4H3", "smiles": "CC1(C(C1(C)C)C(=O)C2=CNC3=CC=CC=C32)C"}, {"compound_id": 3238194, "pref_name": "4-BROMO-3-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "HBUFBIFPUAHIDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7BrO3/c12-9-7-4-2-1-3-6(7)5-8(10(9)13)11(14)15/h1-5,13H,(H,14,15)", "smiles": "OC(=O)c1c(O)c(Br)c2ccccc2c1"}, {"compound_id": 3218852, "pref_name": "DECANEDIOIC ACID, DINONYL ESTER", "inchikey": "VNTXONBESJNLBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H54O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-11-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h3-26H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC"}, {"compound_id": 3240729, "pref_name": "TETRASODIUM 2,2'-[1,4-PHENYLENEBIS[CARBONYLIMINO[2-ACETAMIDO-4,1-PHENYLENE]AZO]]BIS[5-[(4-SULPHONATOPHENYL)AZO]BENZENESULPHONATE]", "inchikey": "WSEZSNOMENOMIG-UHFFFAOYSA-J", "inchi": "InChI=1/C48H38N12O16S4.4Na/c1-27(61)49-43-23-33(11-19-39(43)57-59-41-21-13-35(25-45(41)79(71,72)73)55-53-31-7-15-37(16-8-31)77(65,66)67)51-47(63)29-3-5-30(6-4-29)48(64)52-34-12-20-40(44(24-34)50-28(2)62)58-60-42-22-14-36(26-46(42)80(74,75)76)56-54-32-9-17-38(18-10-32)78(68,69)70;;;;/h3-26H,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])C(=C1)NC(=O)C)C4=CC=C(C=C4)C(=O)NC5=CC=C(N=NC6=CC=C(N=NC7=CC=C(C=C7)S(=O)(=O)[O-])C=C6S(=O)(=O)[O-])C(=C5)NC(=O)C"}, {"compound_id": 3200838, "pref_name": "VINYL BENZOATE", "inchikey": "KOZCZZVUFDCZGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2", "smiles": "C1=C(C(OC=C)=O)C=CC=C1"}, {"compound_id": 3428974, "pref_name": "2-FLUORO-9-(PENT-3-YNYL)-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE ", "inchikey": "KXVWZTKKTUUTLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22FN5O3/c1-5-6-7-8-26-15(23-16-18(22)24-20(21)25-19(16)26)11-12-9-13(27-2)17(29-4)14(10-12)28-3/h9-10H,7-8,11H2,1-4H3,(H2,22,24,25)", "smiles": "COc1cc(Cc2nc3c(N)nc(F)nc3n2CCC#CC)cc(OC)c1OC"}, {"compound_id": 2320113, "pref_name": "PLX-51107", "inchikey": "AMSUHYUVOVCWTP-INIZCTEOSA-N", "inchi": "InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1", "smiles": "Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1"}, {"compound_id": 3457168, "pref_name": "N-(2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-4-METHYL-3-NITROBENZENESULFONAMIDE", "inchikey": "WUIYRQWPWPHKRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9F3N4O8S/c1-7-2-3-9(6-10(7)19(22)23)30(28,29)18-13-11(20(24)25)4-8(14(15,16)17)5-12(13)21(26)27/h2-6,18H,1H3", "smiles": "Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 3231336, "pref_name": "THIOCYANIC ACID, 2-CHLOROETHYL ESTER", "inchikey": "DYLSBDPBASJBDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4ClNS/c4-1-2-6-3-5/h1-2H2", "smiles": "ClCCSC#N"}, {"compound_id": 3458137, "pref_name": "3,3'-(4-(4-FLUOROBENZYL)-6-(4-FLUOROPHENETHYL)-5-HYDROXY-2-OXODIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)BIS(N'-HYDROXYBENZIMIDAMIDE)", "inchikey": "GNPYXBMOZFIQNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H36F2N6O4/c36-28-12-7-22(8-13-28)11-16-30-32(44)31(19-23-9-14-29(37)15-10-23)43(21-25-4-2-6-27(18-25)34(39)41-47)35(45)42(30)20-24-3-1-5-26(17-24)33(38)40-46/h1-10,12-15,17-18,30-32,44,46-47H,11,16,19-21H2,(H2,38,40)(H2,39,41)", "smiles": "N\\C(=N\\O)\\c1cccc(CN2C(CCc3ccc(F)cc3)C(O)C(Cc4ccc(F)cc4)N(Cc5cccc(c5)\\C(=N/O)\\N)C2=O)c1"}, {"compound_id": 3201082, "pref_name": "6-CHLORO-1,3,5-TRIAZINE-2,4(1H,3H)-DIONE", "inchikey": "YDHNHFNGJCKAIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)", "smiles": "Clc1nc(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3239615, "pref_name": "VERARINE", "inchikey": "FSMHPYDCTDZJLV-CGARSJMXSA-N", "smiles": "C[C@H]1CC[C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C"}, {"compound_id": 3430960, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(3,3-DIMETHYLTETRAHYDRO-2H-PYRAN-4-YLAMINO)-1-ISOPROPYLCYCLOPENTANECARBOXAMIDE", "inchikey": "MKWXOPNMYPINDJ-HUJVSABWSA-N", "inchi": "InChI=1S/C25H34F6N2O2/c1-15(2)23(7-5-19(12-23)33-20-6-8-35-14-22(20,3)4)21(34)32-13-16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h9-11,15,19-20,33H,5-8,12-14H2,1-4H3,(H,32,34)/t19-,20?,23+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCOCC2(C)C)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3446973, "pref_name": "5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "MUFWSGAENICYQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)", "smiles": "Sc1oc(nn1)c2ccc(Cl)cc2"}, {"compound_id": 3247078, "pref_name": "ETHYL BEHENATE", "inchikey": "JIZCYLOUIAIZHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h3-23H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCC"}, {"compound_id": 3256884, "pref_name": "3,3'-DINITROBENZIDINE", "inchikey": "OCEINMLGYDSKFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4O4/c13-9-3-1-7(5-11(9)15(17)18)8-2-4-10(14)12(6-8)16(19)20/h1-6H,13-14H2", "smiles": "O=N(=O)c1cc(ccc1N)c1ccc(c(c1)N(=O)=O)N"}, {"compound_id": 3431430, "pref_name": "6-(4-FLUOROPHENYL)-4-(4-METHOXYBENZYL)-2-(2-MORPHOLINOETHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "FNHUFWBCAUYKDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28FN5O3/c1-35-22-8-2-19(3-9-22)18-33-26-24(11-10-23(31-26)20-4-6-21(28)7-5-20)30-25(27(33)34)29-12-13-32-14-16-36-17-15-32/h2-11H,12-18H2,1H3,(H,29,30)", "smiles": "COc1ccc(CN2C(=O)C(=Nc3ccc(nc23)c4ccc(F)cc4)NCCN5CCOCC5)cc1"}, {"compound_id": 3427292, "pref_name": "N,N-DIMETHYL-2-(PYRIDIN-3-YLOXY)ETHANAMINE ", "inchikey": "NNKLMOMWOOXRDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O/c1-11(2)6-7-12-9-4-3-5-10-8-9/h3-5,8H,6-7H2,1-2H3", "smiles": "CN(C)CCOc1cccnc1"}, {"compound_id": 3223648, "pref_name": "THPA", "inchikey": "UFDHBDMSHIXOKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)", "smiles": "C1CCC(=C(C1)C(=O)O)C(=O)O"}, {"compound_id": 3261525, "pref_name": "1,3-BENZODIOXOL-5-YLMETHYL ISOVALERATE", "inchikey": "HETOAXKLYRCONC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O4/c1-9(2)5-13(14)15-7-10-3-4-11-12(6-10)17-8-16-11/h3-4,6,9H,5,7-8H2,1-2H3", "smiles": "CC(C)CC(=O)OCc1ccc2OCOc2c1"}, {"compound_id": 3252708, "pref_name": "4-NITROBENZOYLHYDRAZINE", "inchikey": "FKZXYJYTUSGIQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11)", "smiles": "NNC(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 2125494, "pref_name": "TRABECTEDIN", "inchikey": "PKVRCIRHQMSYJX-AIFWHQITSA-N", "inchi": "InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1", "smiles": "COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4"}, {"compound_id": 3216757, "pref_name": "DIDODECYL FUMARATE", "inchikey": "HEJZJSIRBLOWPD-WCWDXBQESA-N", "inchi": "InChI=1S/C28H52O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3/b24-23+", "smiles": "CCCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCCC"}, {"compound_id": 3220149, "pref_name": "AMINES, C18 SATURATED 18 EO", "inchikey": "LPLRBSCCVUNONF-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H111NO18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-56-21-23-58-25-27-60-29-31-62-33-35-64-37-39-66-41-43-68-45-47-70-49-51-72-53-54-73-52-50-71-48-46-69-44-42-67-40-38-65-36-34-63-32-30-61-28-26-59-24-22-57-20-18-55/h2-55H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3242160, "pref_name": "BUTANOIC ACID, 3-METHYL-, 1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ESTER, ENDO-", "inchikey": "MPYYVGIJHREDBO-YWPYICTPSA-N", "inchi": "InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12+,15+/m0/s1", "smiles": "CC(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C"}, {"compound_id": 3207394, "pref_name": "1-(9,10-DIHYDRO-7-OCTYL-2-PHENANTHRYL)HEXANONE", "inchikey": "VBNLHDIGXFBUGA-UHFFFAOYSA-N", "inchi": "InChI=1/C28H38O/c1-3-5-7-8-9-10-11-22-13-17-27-24(19-22)15-16-25-20-23(14-18-28(25)27)21-26(29)12-6-4-2/h13-14,17-20H,3-12,15-16,21H2,1-2H3", "smiles": "O=C(CC=1C=CC=2C3=CC=C(C=C3CCC2C1)CCCCCCCC)CCCC"}, {"compound_id": 3451403, "pref_name": "2-[2-(2-FLUOROBIPHENYL-4-YL)PROPANOYL]-N-ETHYL HYDRAZINECARBOTHIOAMIDE", "inchikey": "KAKLITAJQIRQKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20FN3OS/c1-3-20-18(24)22-21-17(23)12(2)14-9-10-15(16(19)11-14)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,21,23)(H2,20,22,24)", "smiles": "CCNC(=S)NNC(=O)C(C)c1ccc(c(F)c1)c2ccccc2"}, {"compound_id": 3429523, "pref_name": "(S)-2-(5-(3-(4-(4-ETHOXY-5-ETHYLTHIAZOL-2-YL)-2-METHOXYPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "RJIACDQCZJMWDM-IBGZPJMESA-N", "inchi": "InChI=1S/C28H33NO6S/c1-4-25-27(33-5-2)29-28(36-25)20-9-12-23(24(16-20)32-3)35-14-6-13-34-21-10-11-22-18(15-21)7-8-19(22)17-26(30)31/h9-12,15-16,19H,4-8,13-14,17H2,1-3H3,(H,30,31)/t19-/m0/s1", "smiles": "CCOc1nc(sc1CC)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)c(OC)c2"}, {"compound_id": 3436515, "pref_name": "4,5-DIMETHYL-1-(4'-METHOXYPHENYL)-2-PHENYL-1H-IMIDAZOLE", "inchikey": "MGZNYRSXWDLBKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O/c1-13-14(2)20(16-9-11-17(21-3)12-10-16)18(19-13)15-7-5-4-6-8-15/h4-12H,1-3H3", "smiles": "COc1ccc(cc1)n2c(C)c(C)nc2c3ccccc3"}, {"compound_id": 3235014, "pref_name": "ALLYL CHLOROFORMATE", "inchikey": "CAEWJEXPFKNBQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClO2/c1-2-3-7-4(5)6/h2H,1,3H2", "smiles": "ClC(=O)OCC=C"}, {"compound_id": 3438380, "pref_name": "7-O-METHYLISOXANTHOHUMOL", "inchikey": "RBOKUKGXDGEEQC-SFHVURJKSA-N", "inchi": "InChI=1S/C22H24O5/c1-13(2)5-10-16-19(25-3)12-20(26-4)21-17(24)11-18(27-22(16)21)14-6-8-15(23)9-7-14/h5-9,12,18,23H,10-11H2,1-4H3/t18-/m0/s1", "smiles": "COc1cc(OC)c2C(=O)C[C@H](Oc2c1CC=C(C)C)c3ccc(O)cc3"}, {"compound_id": 3226158, "pref_name": "9,10-ANTHRACENEDIONE, 1-CHLORO-2-METHYL-", "inchikey": "NMFBXBSNLQNQKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3", "smiles": "Cc1c(Cl)c2c(cc1)C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3195307, "pref_name": "5,10-DIETHYLTETRADEC-7-YNE-6,9-DIOL", "inchikey": "VCMIUIRQHPCSPB-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O2/c1-5-9-11-15(7-3)17(19)13-14-18(20)16(8-4)12-10-6-2/h15-20H,5-12H2,1-4H3", "smiles": "OC(C#CC(O)C(CC)CCCC)C(CC)CCCC"}, {"compound_id": 3210607, "pref_name": "P-ISOPROPYLCINNAMALDEHYDE", "inchikey": "MHGRIUPTPRZPJP-ONEGZZNKSA-N", "inchi": "InChI=1/C12H14O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h3-10H,1-2H3", "smiles": "O=CC=CC1=CC=C(C=C1)C(C)C"}, {"compound_id": 3258848, "pref_name": "BUTYRAMIDE, 4-NITRO-", "inchikey": "CUSYXOQIPLRISK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O3/c5-4(7)2-1-3-6(8)9/h1-3H2,(H2,5,7)", "smiles": "NC(=O)CCC[N+](=O)[O-]"}, {"compound_id": 3242966, "pref_name": "2-[3-[2-(2-HYDROXYETHOXY)ETHOXY]-2,2-DIMETHYL-1-(1-METHYLETHYL)PROPOXY]ETHANOL", "inchikey": "PSYZTTIDPMAIDA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30O5/c1-12(2)13(19-8-6-16)14(3,4)11-18-10-9-17-7-5-15/h12-13,15-16H,5-11H2,1-4H3", "smiles": "OCCOCCOCC(C)(C)C(OCCO)C(C)C"}, {"compound_id": 3257982, "pref_name": "2,6-NONADIENAL, 3,7-DIMETHYL-", "inchikey": "BCEQJZNLIKMDEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8-9H,4-5,7H2,1-3H3", "smiles": "CC/C(C)=C/CCC(C)=CC=O"}, {"compound_id": 3256896, "pref_name": "CYTHIOATE", "inchikey": "BSBSDQUZDZXGFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)", "smiles": "COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N"}, {"compound_id": 3453628, "pref_name": "O-ETHYL S-PROPYL 3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLPHOSPHORAMIDOTHIOATE", "inchikey": "IOEFAFFWOPTDLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClF3N2O2PS/c1-3-5-21-20(18,19-4-2)17-10-9(12)6-8(7-16-10)11(13,14)15/h6-7H,3-5H2,1-2H3,(H,16,17,18)", "smiles": "CCCSP(=O)(Nc1ncc(cc1Cl)C(F)(F)F)OCC"}, {"compound_id": 3203668, "pref_name": "SUCROSE OCTANOATE", "inchikey": "NQNJAPFIRPKTAS-OASARBKBSA-N", "inchi": "InChI=1/C20H36O12/c1-2-3-4-5-6-7-13(24)30-18-15(26)12(9-22)31-20(18,10-23)32-19-17(28)16(27)14(25)11(8-21)29-19/h11-12,14-19,21-23,25-28H,2-10H2,1H3", "smiles": "O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)CCCCCCC"}, {"compound_id": 3427813, "pref_name": "BETA-EUDESMOL", "inchikey": "BOPIMTNSYWYZOC-VNHYZAJKSA-N", "inchi": "InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1", "smiles": "CC(C)(O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1"}, {"compound_id": 3439853, "pref_name": "4,5-DI-PHENYL-2-[4-(PYRROLIDINO)-2-BUTYNYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "QUUOPXQZLNZKCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O/c27-22-25(18-10-9-17-24-15-7-8-16-24)23-21(19-11-3-1-4-12-19)26(22)20-13-5-2-6-14-20/h1-6,11-14H,7-8,15-18H2", "smiles": "O=C1N(CC#CCN2CCCC2)N=C(N1c3ccccc3)c4ccccc4"}, {"compound_id": 3247977, "pref_name": "ORTHO-HYDROXYROSIGLITAZONE", "inchikey": "KQXWMUFVDAFGPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O4S/c1-21(16-14(22)3-2-8-19-16)9-10-25-13-6-4-12(5-7-13)11-15-17(23)20-18(24)26-15/h2-8,15,22H,9-11H2,1H3,(H,20,23,24)", "smiles": "CN(CCOc1ccc(cc1)CC1C(=NC(=O)S1)O)c1c(cccn1)O"}, {"compound_id": 3208036, "pref_name": "PROPANAMIDE, N-ETHYL-N-(3-METHYLPHENYL)-", "inchikey": "DSYVYGLBPDTBKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-4-12(14)13(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3", "smiles": "CCN(C(=O)CC)c1cccc(C)c1"}, {"compound_id": 3245145, "pref_name": "4-HYDROXY-L-GLUTAMIC ACID", "inchikey": "HBDWQSHEVMSFGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)", "smiles": "NC(CC(O)C(O)=O)C(O)=O"}, {"compound_id": 3245671, "pref_name": "[1S-(1R*,4E,9S*)]-4,11,11-TRIMETHYL-8-METHYLENEBICYCLO[7.2.0]UNDEC-4-ENE", "inchikey": "NPNUFJAVOOONJE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3", "smiles": "CC1=CCCC(=C)C2CC(C)(C)C2CC1"}, {"compound_id": 3436335, "pref_name": "6-(2-HYDROXYETHYLAMINO)-2-(((1S,4AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)METHYL)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "MYDJXBFQMVQLCB-AZJHRQGWSA-N", "inchi": "InChI=1S/C34H40N2O3/c1-21(2)22-9-12-27-23(19-22)10-14-29-33(3,15-6-16-34(27,29)4)20-36-31(38)25-8-5-7-24-28(35-17-18-37)13-11-26(30(24)25)32(36)39/h5,7-9,11-13,19,21,29,35,37H,6,10,14-18,20H2,1-4H3/t29?,33-,34-/m1/s1", "smiles": "CC(C)c1ccc2c(CCC3[C@@](C)(CN4C(=O)c5cccc6c(NCCO)ccc(C4=O)c56)CCC[C@]23C)c1"}, {"compound_id": 3436014, "pref_name": "N-(2-PHENOXYETHYL)-6,6-DIPHENYL-1,4-DIOXAN-2-AMINE", "inchikey": "CRGXIJRGRFFYHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25NO3/c1-4-10-20(11-5-1)24(21-12-6-2-7-13-21)19-26-18-23(28-24)25-16-17-27-22-14-8-3-9-15-22/h1-15,23,25H,16-19H2", "smiles": "C(COc1ccccc1)NC2COCC(O2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3216015, "pref_name": "3-INDOXYL ACETATE", "inchikey": "JBOPQACSHPPKEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c1-7(12)13-10-6-11-9-5-3-2-4-8(9)10/h2-6,11H,1H3", "smiles": "CC(=O)Oc1c[nH]c2c1cccc2"}, {"compound_id": 3449770, "pref_name": "O-ISOPROPYL-N-(3-(4-PHENOXYPHENOXY)PROPYL)HYDROXYLAMINE", "inchikey": "MWVWPDHYHUWCKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3/c1-15(2)22-19-13-6-14-20-16-9-11-18(12-10-16)21-17-7-4-3-5-8-17/h3-5,7-12,15,19H,6,13-14H2,1-2H3", "smiles": "CC(C)ONCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3457768, "pref_name": "N-(3-CHLORO-PHENYL)-2-(1H-INDOL-3-YLAZO)-BENZAMIDE", "inchikey": "AKKUPEPBGRWWIY-QPLCGJKRSA-N", "inchi": "InChI=1S/C21H15ClN4O/c22-14-6-5-7-15(12-14)24-21(27)17-9-2-4-11-19(17)25-26-20-13-23-18-10-3-1-8-16(18)20/h1-13,23H,(H,24,27)/b26-25-", "smiles": "Clc1cccc(NC(=O)c2ccccc2N=Nc3c[nH]c4ccccc34)c1"}, {"compound_id": 3430096, "pref_name": "2-(4-(PROP-1-EN-2-YL)CYCLOHEX-1-ENYL)ETHYL ACETATE", "inchikey": "FGVBYIFVNDDCNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-10(2)13-6-4-12(5-7-13)8-9-15-11(3)14/h4,13H,1,5-9H2,2-3H3", "smiles": "CC(=O)OCCC1=CCC(CC1)C(=C)C"}, {"compound_id": 3243060, "pref_name": "3-METHYLISOXAZOLE-4,5-DIONE 4-[(3-CHLOROPHENYL)HYDRAZONE]", "inchikey": "PANCLGUYZXWRPW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-4-2-3-7(11)5-8/h2-5,12H,1H3", "smiles": "O=C1ON=C(C1=NNC=2C=CC=C(Cl)C2)C"}, {"compound_id": 2319710, "pref_name": "EUCALYPTOL", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3", "smiles": "CC12CCC(CC1)C(C)(C)O2"}, {"compound_id": 3206715, "pref_name": "INDOLE-3-ACETIC ACID, 1-(P-CHLOROBENZOYL)-5-METHOXY-2-METHYL-, METHYL ESTER", "inchikey": "OKHORWCUMZIORR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3", "smiles": "COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2c1cc(OC)cc2"}, {"compound_id": 3226156, "pref_name": "3-ETHYL-2,5,6-TRIMETHYLBENZOXAZOLIUM IODIDE", "inchikey": "QCJKBLIAOOLJMV-UHFFFAOYSA-M", "inchi": "InChI=1/C12H16NO.HI/c1-5-13-10(4)14-12-7-9(3)8(2)6-11(12)13;/h6-7H,5H2,1-4H3;1H/q+1;/p-1", "smiles": "[I-].O1C=2C=C(C(=CC2[N+](=C1C)CC)C)C"}, {"compound_id": 3230734, "pref_name": "BENZENE, 1-(BROMOMETHYL)-3-METHYL-", "inchikey": "FWLWTILKTABGKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3", "smiles": "Cc1cccc(CBr)c1"}, {"compound_id": 3201854, "pref_name": "BENZENEACETIC ACID, .ALPHA.-(2,4-DINITROPHENYL)-2,4-DINITRO-, ETHYL ESTER", "inchikey": "CMVIALRRHVVWIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4O10/c1-2-30-16(21)15(11-5-3-9(17(22)23)7-13(11)19(26)27)12-6-4-10(18(24)25)8-14(12)20(28)29/h3-8,15H,2H2,1H3", "smiles": "CCOC(=O)C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 2124833, "pref_name": "OMEGA-3-CARBOXYLIC ACIDS", "inchikey": "QIQSYARFOIKJJR-LUTWCBITSA-N", "inchi": "InChI=1S/2C22H34O2.C22H32O2.C21H32O2.C20H32O2.C20H30O2.C18H32O2.2C18H30O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23);3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-;4-3-,7-6-,10-9-,13-12-,16-15-;7-6-,10-9-;7-6-,10-9-,13-12-;4-3-,7-6-,10-9-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O.CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O.CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O.CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O.CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O.CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O.CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O.CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O.CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O"}, {"compound_id": 3460259, "pref_name": "6-(2-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D][1,2,3]TRIAZOLE", "inchikey": "GIAKVIIADZNGFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O2/c1-25-19-5-3-2-4-18(19)24-10-8-23(9-11-24)12-13-26-15-6-7-16-17(14-15)21-22-20-16/h2-7,14H,8-13H2,1H3,(H,20,21,22)", "smiles": "COc1ccccc1N2CCN(CCOc3ccc4nn[nH]c4c3)CC2"}, {"compound_id": 3222965, "pref_name": "1-(2-HYDROXYETHYL)PYRROLIDIN-2-ONE", "inchikey": "WDQFELCEOPFLCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c8-5-4-7-3-1-2-6(7)9/h8H,1-5H2", "smiles": "OCCN1CCCC1=O"}, {"compound_id": 3220669, "pref_name": "2,2,4,4,6,6,8,8-OCTAMETHYLCYCLOTETRASILAZANE", "inchikey": "FIADVASZMLCQIF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H28N4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h9-12H,1-8H3", "smiles": "N1[Si](N[Si](N[Si](N[Si]1(C)C)(C)C)(C)C)(C)C"}, {"compound_id": 3251185, "pref_name": "4-NITROPHENYL DIMETHYLDITHIOCARBAMATE", "inchikey": "BSPPFEBCCBLHGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O2S2/c1-10(2)9(14)15-8-5-3-7(4-6-8)11(12)13/h3-6H,1-2H3", "smiles": "CN(C)C(=S)Sc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3247810, "pref_name": "PIKETOPROFEN", "inchikey": "ASFKKFRSMGBFRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O2/c1-15-11-12-23-20(13-15)24-22(26)16(2)18-9-6-10-19(14-18)21(25)17-7-4-3-5-8-17/h3-14,16H,1-2H3,(H,23,24,26)", "smiles": "CC(C(=O)Nc1cc(C)ccn1)c2cccc(c2)C(=O)c3ccccc3"}, {"compound_id": 3205364, "pref_name": "N,N'-BIS(2-PYRIDYL)ETHYLENEDIAMINE", "inchikey": "WZNXJKCIJMLBAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4/c1-3-7-13-11(5-1)15-9-10-16-12-6-2-4-8-14-12/h1-8H,9-10H2,(H,13,15)(H,14,16)", "smiles": "C(CNc1ccccn1)Nc1ccccn1"}, {"compound_id": 3258093, "pref_name": "3,6,9,12-TETRAAZATETRADECANEDIOIC ACID, 3,6,9,12-TETRAKIS(CARBOXYMETHYL)-", "inchikey": "RAEOEMDZDMCHJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30N4O12/c23-13(24)7-19(3-5-21(9-15(27)28)10-16(29)30)1-2-20(8-14(25)26)4-6-22(11-17(31)32)12-18(33)34/h1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)", "smiles": "OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O"}, {"compound_id": 3442612, "pref_name": "4-{[(1R,4S,5R,8R,9S,12R,13R)-9-BROMO-1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.0^{4,13}.0^{8,13}]HEXADECAN-10-YL]AMINO}-2-[(DIETHYLAMINO)METHYL]PHENOL", "inchikey": "FECQSDBUOODKIM-VQOCZVFLSA-N", "inchi": "InChI=1S/C26H39BrN2O5/c1-6-29(7-2)15-17-14-18(9-10-20(17)30)28-22-25(5,27)21-11-8-16(3)19-12-13-24(4)32-23(31-22)26(19,21)34-33-24/h9-10,14,16,19,21-23,28,30H,6-8,11-13,15H2,1-5H3/t16-,19+,21+,22?,23-,24-,25+,26-/m1/s1", "smiles": "CCN(CC)Cc1cc(NC2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@]2(C)Br)[C@@]35OO4)ccc1O"}, {"compound_id": 2125812, "pref_name": "ANTROQUINONOL", "inchikey": "LJTSIMVOOOLKOL-FNRDIUJOSA-N", "inchi": "InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20-,22-/m1/s1", "smiles": "COC1=C(OC)[C@H](O)[C@H](C/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H](C)C1=O"}, {"compound_id": 3444547, "pref_name": "3-BENZYL-2-(N'-BENZYLIDENE-HYDRAZINO)-3H-QUINAZOLIN-4-ONE", "inchikey": "ROHRQFKTOYYCTE-HZHRSRAPSA-N", "inchi": "InChI=1S/C22H18N4O/c27-21-19-13-7-8-14-20(19)24-22(25-23-15-17-9-3-1-4-10-17)26(21)16-18-11-5-2-6-12-18/h1-15H,16H2,(H,24,25)/b23-15+", "smiles": "O=C1N(Cc2ccccc2)C(=Nc3ccccc13)N\\N=C\\c4ccccc4"}, {"compound_id": 3241776, "pref_name": "GALLOSEMIDE", "inchikey": "GNWHIAXZYUDAFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14F3N3O3S/c1-2-14(22)21-25(23,24)13-9-19-7-6-12(13)20-11-5-3-4-10(8-11)15(16,17)18/h3-9H,2H2,1H3,(H,19,20)(H,21,22)", "smiles": "CCC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(c2)C(F)(F)F"}, {"compound_id": 3459553, "pref_name": "6-(2-(PYRIDIN-2-YL)ETHYL)-5H-DIBENZO[C,E]AZEPINE-5,7(6H)-DIONE", "inchikey": "XRKOVSVOFLFPSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O2/c24-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)21(25)23(20)14-12-15-7-5-6-13-22-15/h1-11,13H,12,14H2", "smiles": "O=C1N(CCc2ccccn2)C(=O)c3ccccc3c4ccccc14"}, {"compound_id": 3460848, "pref_name": "(Z)-3-BROMO-4-(1-PHENYL-3-P-TOLYL-1H-PYRAZOL-4-YL)BUT-3-EN-2-ONE", "inchikey": "YOCIRKCSLSISNM-UNOMPAQXSA-N", "inchi": "InChI=1S/C20H17BrN2O/c1-14-8-10-16(11-9-14)20-17(12-19(21)15(2)24)13-23(22-20)18-6-4-3-5-7-18/h3-13H,1-2H3/b19-12-", "smiles": "CC(=O)\\C(=C\\c1cn(nc1c2ccc(C)cc2)c3ccccc3)\\Br"}, {"compound_id": 3239599, "pref_name": "(S)-CHLOROSUCCINIC ACID", "inchikey": "MMZMROHDQCJAJT-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5ClO3/c5-3(6)1-2-4(7)8/h1-2H2,(H,7,8)", "smiles": "O=C(Cl)CCC(=O)O"}, {"compound_id": 3205032, "pref_name": "2-ALLYL-2-ETHYLHEX-3-ENAL", "inchikey": "AGRIFDATABVSAA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-4-7-9-11(6-3,10-12)8-5-2/h5,7,9-10H,2,4,6,8H2,1,3H3", "smiles": "O=CC(C=CCC)(CC=C)CC"}, {"compound_id": 3195771, "pref_name": "BENZENAMINE, 4-[(4-NITROPHENYL)AZO]-N-PHENYL-", "inchikey": "YFVXLROHJBSEDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O2/c23-22(24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H/b21-20+", "smiles": "[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3200957, "pref_name": "N-TERT-BUTYL-N-(2,3-EPOXYPROPYL)BENZYLAMINE", "inchikey": "LJGRNWBXBMOCDO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21NO/c1-14(2,3)15(10-13-11-16-13)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3", "smiles": "O1CC1CN(CC=2C=CC=CC2)C(C)(C)C"}, {"compound_id": 3446192, "pref_name": "2-[5-(4-CHLOROPHENYL)ISOXAZOLE-3-CARBONYL]-NPHENYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "FQMMYMLGGCHONH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4O2S/c18-12-8-6-11(7-9-12)15-10-14(22-24-15)16(23)20-21-17(25)19-13-4-2-1-3-5-13/h1-10H,(H,20,23)(H2,19,21,25)", "smiles": "Clc1ccc(cc1)c2onc(c2)C(=O)NNC(=S)Nc3ccccc3"}, {"compound_id": 3232793, "pref_name": "DIPHENYL AZIDOPHOSPHATE", "inchikey": "SORGEQQSQGNZFI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10N3O3P/c13-14-15-19(16,17-11-7-3-1-4-8-11)18-12-9-5-2-6-10-12/h1-10H", "smiles": "[N-]=[N+]=NP(=O)(OC=1C=CC=CC1)OC=2C=CC=CC2"}, {"compound_id": 2124354, "pref_name": "IOTHALAMATE SODIUM", "inchikey": "WCIMWHNSWLLELS-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H9I3N2O4.Na/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;/h1-2H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1", "smiles": 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"CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1"}, {"compound_id": 3231714, "pref_name": "N-ACETYL-N'-(2,3-DIHYDRO-2-PHENYL-4H-1-BENZOPYRAN-4-YLIDENE)ACETOHYDRAZIDE", "inchikey": "UNGWSRDLOLQJGX-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N2O3/c1-13(22)21(14(2)23)20-17-12-19(15-8-4-3-5-9-15)24-18-11-7-6-10-16(17)18/h3-11,19H,12H2,1-2H3", "smiles": "O=C(N(N=C1C=2C=CC=CC2OC(C=3C=CC=CC3)C1)C(=O)C)C"}, {"compound_id": 3196394, "pref_name": "4-(CHLOROETHOXY)ANILINE", "inchikey": "JQRJWBDPSJFJPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClNO/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6,10H2", "smiles": "Nc1ccc(OCCCl)cc1"}, {"compound_id": 3439460, "pref_name": "7-(2-CHLORO-PHENYLAMINO)-1-CYCLOPROPYL-6-FLUORO-8-NITRO-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "XAFSLJJLIOTNFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClFN3O5/c20-12-3-1-2-4-14(12)22-15-13(21)7-10-16(17(15)24(28)29)23(9-5-6-9)8-11(18(10)25)19(26)27/h1-4,7-9,22H,5-6H2,(H,26,27)", "smiles": 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"InChI=1S/C18H14N4O3S/c1-10-9-14(23)22(18(10)24)21-17-15-11(5-3-6-12(15)25-2)19-16(20-17)13-7-4-8-26-13/h3-9H,1-2H3,(H,19,20,21)", "smiles": "COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12"}, {"compound_id": 3246412, "pref_name": "VOALUTEINE, 18-DE(METHOXYCARBONYL)-", "inchikey": "DQOMBBVESFBJLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2O2/c1-3-13-8-12-9-16-18(13)22(11-12)7-6-20(16)19(23)15-10-14(24-2)4-5-17(15)21-20/h4-5,10,12-13,16,18,21H,3,6-9,11H2,1-2H3", "smiles": "CCC1CC2CC3C1N(CCC34Nc5ccc(OC)cc5C4=O)C2"}, {"compound_id": 3213238, "pref_name": "AMISULPRIDE-MET 29 -533", "inchikey": "VYDFQWBBNCDODC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35N3O10S/c1-4-25-8-6-7-11(25)10-24-20(29)12-9-13(36(31,32)5-2)14(23)19(18(12)33-3)34-22-17(28)15(26)16(27)21(30)35-22/h9,11,15-17,21-22,26-28,30H,4-8,10,23H2,1-3H3,(H,24,29)", "smiles": "S(=O)(c1c(N)c(OC3OC(O)C(O)C(O)C3O)c(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3193301, "pref_name": "IMIBENCONAZOLE", "inchikey": "AGKSTYPVMZODRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2", "smiles": "Clc1ccc(CSC(Cn2cncn2)=Nc2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3444439, "pref_name": "1-(5-((4AS,8AS)-4-(4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)DECAHYDROQUINOXALINE-1-CARBONYL)FURAN-2-YL)ETHANONE HYDROCHLORIDE", "inchikey": "OPWUDKHNJTZQCL-APTPAJQOSA-N", "inchi": "InChI=1S/C25H29N5O5.ClH/c1-14(31)19-8-9-20(35-19)24(32)29-10-11-30(18-7-5-4-6-17(18)29)25-27-16-13-22(34-3)21(33-2)12-15(16)23(26)28-25;/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3,(H2,26,27,28);1H/t17-,18-;/m0./s1", "smiles": "Cl.COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@H]4CCCC[C@H]34)C(=O)c5oc(cc5)C(=O)C"}, {"compound_id": 3447152, "pref_name": "RS-TRANS-4-CHLORO-2-((4-CHLORO-N-ISOBUTYLPENT-2-ENAMIDO)METHYL)PHENYL METHANESULFONATE", "inchikey": "QHYBXXXCUIXNJA-VMPITWQZSA-N", "inchi": "InChI=1S/C17H23Cl2NO4S/c1-12(2)10-20(17(21)8-5-13(3)18)11-14-9-15(19)6-7-16(14)24-25(4,22)23/h5-9,12-13H,10-11H2,1-4H3/b8-5+", "smiles": "CC(C)CN(Cc1cc(Cl)ccc1OS(=O)(=O)C)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3452670, "pref_name": "(E)-N-{3-[4-(2-OXO-2-(PYRROLIDIN-1-YL)ETHYL)PHENYL]ALLYL}-1H-PYRROLO[3,4-B]QUINOLIN-3(2H)-ONE", "inchikey": "KSTLYYKGFUEUHO-AATRIKPKSA-N", "inchi": "InChI=1S/C26H25N3O2/c30-24(28-13-3-4-14-28)16-20-11-9-19(10-12-20)6-5-15-29-18-22-17-21-7-1-2-8-23(21)27-25(22)26(29)31/h1-2,5-12,17H,3-4,13-16,18H2/b6-5+", "smiles": "O=C(Cc1ccc(\\C=C\\CN2Cc3cc4ccccc4nc3C2=O)cc1)N5CCCC5"}, {"compound_id": 3250744, "pref_name": "UNDECAN-6-OL", "inchikey": "YBIXBBGRHOUVBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O/c1-3-5-7-9-11(12)10-8-6-4-2/h11-12H,3-10H2,1-2H3", "smiles": "CCCCCC(O)CCCCC"}, {"compound_id": 3446898, "pref_name": "2-(4-(4-CHLOROBENZYLOXY)PHENYL)TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DITHIONE", "inchikey": "ICWZLHMSHBPTCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3OS2/c20-15-5-3-14(4-6-15)13-24-17-9-7-16(8-10-17)23-18(25)21-11-1-2-12-22(21)19(23)26/h3-10H,1-2,11-13H2", "smiles": "Clc1ccc(COc2ccc(cc2)N3C(=S)N4CCCCN4C3=S)cc1"}, {"compound_id": 3206800, "pref_name": "1-AMINOPROPANE-2-THIOL", "inchikey": "MHJPNBAEWSRKBK-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9NS/c1-3(5)2-4/h3,5H,2,4H2,1H3", "smiles": "SC(C)CN"}, {"compound_id": 3240763, "pref_name": "(1,2-DIMETHYLALLYL)DIHYDROFURAN-2(3H)-ONE", "inchikey": "UKCJHBAJAZQFTL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O2/c1-6(2)7(3)8-4-5-11-9(8)10/h7-8H,1,4-5H2,2-3H3", "smiles": "O=C1OCCC1C(C(=C)C)C"}, {"compound_id": 3224660, "pref_name": "N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-4-(2-METHOXYETHOXY)-5-[(1-METHYLPROPYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "LKGQHTNNXWRKPS-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25ClN6O7/c1-5-12(2)23-18-10-16(24-13(3)29)17(11-20(18)35-7-6-34-4)25-26-21-15(22)8-14(27(30)31)9-19(21)28(32)33/h8-12,23H,5-7H2,1-4H3,(H,24,29)", "smiles": "O=C(NC=1C=C(NC(C)CC)C(OCCOC)=CC1N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C"}, {"compound_id": 3122967, "pref_name": "VALILTRAMIPROSATE", "inchikey": "NRZRFNYKMSAZBI-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H18N2O4S/c1-6(2)7(9)8(11)10-4-3-5-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14)/t7-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)NCCCS(=O)(=O)O"}, {"compound_id": 3457307, "pref_name": "6-CHLORO-1,1-DIOXO-2,3-DIHYDRO-1H-1LAMBDA*6*-IMIDAZO[2,1-B]THIAZOLE-5-CARBOXYLIC ACID ETHYLAMIDE", "inchikey": "XDQVOYHCSZQDFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN3O3S/c1-2-10-7(13)5-6(9)11-8-12(5)3-4-16(8,14)15/h2-4H2,1H3,(H,10,13)", "smiles": "CCNC(=O)c1c(Cl)nc2n1CCS2(=O)=O"}, {"compound_id": 3206574, "pref_name": "RUBICENE", "inchikey": "FMKFBRKHHLWKDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H14/c1-3-9-17-15(7-1)19-11-5-13-22-24-18-10-4-2-8-16(18)20-12-6-14-21(26(20)24)23(17)25(19)22/h1-14H", "smiles": "C1=CC=C2C(=C1)C1=CC=CC3=C4C5=CC=CC=C5C5=C4C(=CC=C5)C2=C13"}, {"compound_id": 2324763, "pref_name": "UNESBULIN", "inchikey": "TWLWOOPCEXYVBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13F5N6/c1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)", "smiles": "Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1"}, {"compound_id": 3206324, "pref_name": "6-CHLORO-3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDENE", "inchikey": "NYPOWANMYCBCFP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13Cl/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h1-2,6-10H,3-5H2", "smiles": "ClC1CC2CC1C3CC=CC23"}, {"compound_id": 3205333, "pref_name": "PENTYLCYCLOHEXANE", "inchikey": "HLTMUYBTNSVOFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22/c1-2-3-5-8-11-9-6-4-7-10-11/h11H,2-10H2,1H3", "smiles": "CCCCCC1CCCCC1"}, {"compound_id": 3251687, "pref_name": "3-((6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSYL)OXY)-6-((DIETHYLAMINO)METHYL)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE", "inchikey": "UPTFTWONNQNOMG-JRXLSPJQSA-N", "inchi": "InChI=1S/C32H41NO16/c1-4-33(5-2)10-14-16(35)9-18-20(22(14)38)24(40)30(29(47-18)13-6-7-15(34)17(36)8-13)49-32-28(44)26(42)23(39)19(48-32)11-45-31-27(43)25(41)21(37)12(3)46-31/h6-9,12,19,21,23,25-28,31-32,34-39,41-44H,4-5,10-11H2,1-3H3/t12-,19+,21-,23+,25+,26-,27+,28+,31+,32-/m0/s1", "smiles": "CCN(CC)Cc1c(O)cc2oc(c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c2c1O"}, {"compound_id": 3440297, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-((TETRAHYDROFURAN-3-YL)METHYLAMINO)BUT-2-ENOATE", "inchikey": "MTRKIGADGLXNHD-QBFSEMIESA-N", "inchi": "InChI=1S/C14H22N2O4/c1-3-18-6-7-20-14(17)13(8-15)11(2)16-9-12-4-5-19-10-12/h12,16H,3-7,9-10H2,1-2H3/b13-11-", "smiles": "CCOCCOC(=O)\\C(=C(\\C)/NCC1CCOC1)\\C#N"}, {"compound_id": 3226885, "pref_name": "BENZOIC ACID, 4-NITROPHENYL ESTER", "inchikey": "GMKZBFFLCONHDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO4/c15-13(10-4-2-1-3-5-10)18-12-8-6-11(7-9-12)14(16)17/h1-9H", "smiles": "[O-][N+](=O)c1ccc(OC(=O)c2ccccc2)cc1"}, {"compound_id": 3247957, "pref_name": "PROPANAMIDE, N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUOROPHENYL)THIO]-2-HYDROXY-2-METHYL-", "inchikey": "GCGWWKKSGPETMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F4N2O2S/c1-17(26,10-27-14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)", "smiles": "CC(O)(CSc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F"}, {"compound_id": 3251960, "pref_name": "1-[2-[[4-[[2,6-DICHLORO-4-[(DIMETHYLAMINO)SULPHONYL]PHENYL]AZO]PHENYL]ETHYLAMINO]ETHYL]PYRIDINIUM CHLORIDE", "inchikey": "RTNVCVGNGYYACF-UHFFFAOYSA-M", "inchi": "InChI=1/C23H26Cl2N5O2S.ClH/c1-4-30(15-14-29-12-6-5-7-13-29)19-10-8-18(9-11-19)26-27-23-21(24)16-20(17-22(23)25)33(31,32)28(2)3;/h5-13,16-17H,4,14-15H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].O=S(=O)(C1=CC(Cl)=C(N=NC2=CC=C(C=C2)N(CC)CC[N+]=3C=CC=CC3)C(Cl)=C1)N(C)C"}, {"compound_id": 3221059, "pref_name": "MONOMETHYL SUBERATE", "inchikey": "KOVPXZDUVJGGFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)", "smiles": "COC(=O)CCCCCCC([O-])=O"}, {"compound_id": 3227658, "pref_name": "1-DOCOSANAMINE", "inchikey": "VPNOHCYAOXWMAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H47N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCN"}, {"compound_id": 3431210, "pref_name": "5-[3-(4,4-DIPHENYL-PIPERIDIN-1-YL)-PROPYLCARBAMOYL]-2,6-DIMETHYL-4-(4-NITRO-PHENYL)-NICOTINIC ACID METHYL ESTER ", "inchikey": "FIIXCJGBCCCOQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H40N4O5/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-15-17-30(18-16-27)40(43)44)34(41)37-21-10-22-39-23-19-36(20-24-39,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-18,33,38H,10,19-24H2,1-3H3,(H,37,41)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C"}, {"compound_id": 3452067, "pref_name": "2-AMINO-7-METHYL-5-OXO-4-PHENYL-4,5-DIHYDROPYRANO[4,3-B]PYRAN-3-CARBONITRILE", "inchikey": "YUBIPEJSAWGMBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O3/c1-9-7-12-14(16(19)20-9)13(10-5-3-2-4-6-10)11(8-17)15(18)21-12/h2-7,13H,18H2,1H3", "smiles": "CC1=CC2=C(C(C(=C(N)O2)C#N)c3ccccc3)C(=O)O1"}, {"compound_id": 3235366, "pref_name": "1-CYCLOHEXYLAMINOPROPAN-2-OL", "inchikey": "HFHPBMVMXFZJNO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO/c1-8(11)7-10-9-5-3-2-4-6-9/h8-11H,2-7H2,1H3", "smiles": "OC(C)CNC1CCCCC1"}, {"compound_id": 3452246, "pref_name": "1-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-3-(2-((6,8-DIFLUOROQUINOLIN-4-YL)AMINO)ETHYL)UREA", "inchikey": "FERFSUBZSYLLEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClF5N4O/c20-13-2-1-10(19(23,24)25)7-16(13)29-18(30)28-6-5-26-15-3-4-27-17-12(15)8-11(21)9-14(17)22/h1-4,7-9H,5-6H2,(H,26,27)(H2,28,29,30)", "smiles": "Fc1cc(F)c2nccc(NCCNC(=O)Nc3cc(ccc3Cl)C(F)(F)F)c2c1"}, {"compound_id": 3193411, "pref_name": "N-(METHOXYMETHYL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "KFVIYKFKUYBKTP-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10N6O/c1-12-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H5,6,7,8,9,10,11)", "smiles": "N=1C(=NC(=NC1N)NCOC)N"}, {"compound_id": 2127602, "pref_name": "OLOPATADINE", "inchikey": "JBIMVDZLSHOPLA-LSCVHKIXSA-N", "inchi": "InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-", "smiles": "CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21"}, {"compound_id": 3199101, "pref_name": "RANITIDINE MET 10 -477", "inchikey": "ALGYZRABXFJKKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29ClN4O9S/c1-23(2,19,17-15(26)13(24)14(25)16(32-17)18(27)28)8-10-3-4-11(31-10)9-33-6-5-21-12(20)7-22(29)30/h3-4,7,13-17,21,24-26H,5-6,8-9,20H2,1-2H3,(H,27,28)", "smiles": "S(Cc1oc(CN(C2C(C(C(C(O2)C(O)=O)O)O)O)(C)(Cl)C)cc1)CCNC(N)=CN(=O)=O"}, {"compound_id": 3222989, "pref_name": "TALION", "inchikey": "YWGDOWXRIALTES-NRFANRHFSA-N", "inchi": "InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1", "smiles": "O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1"}, {"compound_id": 3436690, "pref_name": "4-(2,6-DICHLOROBENZYLIDENE)AMINO-3,5-DIMETHYLPYRAZOLE", "inchikey": "VWDNNSFJSCHOBF-GIDUJCDVSA-N", "inchi": "InChI=1S/C12H11Cl2N3/c1-7-12(8(2)17-16-7)15-6-9-10(13)4-3-5-11(9)14/h3-6H,1-2H3,(H,16,17)/b15-6+", "smiles": "Cc1n[nH]c(C)c1\\N=C\\c2c(Cl)cccc2Cl"}, {"compound_id": 3218427, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(9Z,11E,13S)-13-HYDROXYOCTADECA-9,11-DIENOYL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "QPDWXTKZYWVOOP-SGLWAERKSA-N", "inchi": "InChI=1S/C24H40O9/c1-2-3-11-14-17(25)15-12-9-7-5-4-6-8-10-13-16-18(26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h7,9,12,15,17,19-22,24-25,27-29H,2-6,8,10-11,13-14,16H2,1H3,(H,30,31)/b9-7-,15-12+/t17-,19-,20-,21+,22-,24?/m0/s1", "smiles": "CCCCC[C@@H](/C=C/C=CCCCCCCCC(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3459110, "pref_name": "2-(4-CHLOROBENZYLTHIO)-3-(PIPERIDIN-1-YL)NAPHTHALENE-1,4-DIONE", "inchikey": "TVZUHBKOHNLZNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClNO2S/c23-16-10-8-15(9-11-16)14-27-22-19(24-12-4-1-5-13-24)20(25)17-6-2-3-7-18(17)21(22)26/h2-3,6-11H,1,4-5,12-14H2", "smiles": "Clc1ccc(CSC2=C(N3CCCCC3)C(=O)c4ccccc4C2=O)cc1"}, {"compound_id": 3234616, "pref_name": "BUTYL 4'-HYDROXY-3'-METHOXYCINNAMATE", "inchikey": "JTQRZRRDNZAHMH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O4/c1-3-4-9-18-14(16)8-6-11-5-7-12(15)13(10-11)17-2/h5-8,10,15H,3-4,9H2,1-2H3", "smiles": "O=C(OCCCC)C=CC1=CC=C(O)C(OC)=C1"}, {"compound_id": 3430628, "pref_name": "METHYL JASMONATE", "inchikey": "GEWDNTWNSAZUDX-PLNGDYQASA-N", "inchi": "InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-", "smiles": "CC\\C=C/CC1C(CC(=O)OC)CCC1=O"}, {"compound_id": 3429812, "pref_name": "6-FLUORO-3-PHENYLINDOLE", "inchikey": "IGIJVIDFSUTFCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10FN/c15-11-6-7-12-13(9-16-14(12)8-11)10-4-2-1-3-5-10/h1-9,16H", "smiles": "Fc1ccc2c(c[nH]c2c1)c3ccccc3"}, {"compound_id": 3219717, "pref_name": "4-(4-CHLOROBENZYL)PHTHALAZIN-1(2H)-ONE", "inchikey": "NLXGCQIEVZYDRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(19)18-17-14/h1-8H,9H2,(H,18,19)", "smiles": "Clc1ccc(Cc2n[nH]c(=O)c3c2cccc3)cc1"}, {"compound_id": 3258609, "pref_name": "1-FLUORO-4-(METHYLTHIO)BENZENE", "inchikey": "XFUMHENRNCUHOH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7FS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3", "smiles": "FC1=CC=C(SC)C=C1"}, {"compound_id": 3439848, "pref_name": "4,5-DI-PHENYL-2-[4-(2,6-DIMETHYLPIPERIDINE)-2-BUTNYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "CJLQBTXSZHCKNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N4O/c1-20-12-11-13-21(2)27(20)18-9-10-19-28-25(30)29(23-16-7-4-8-17-23)24(26-28)22-14-5-3-6-15-22/h3-8,14-17,20-21H,11-13,18-19H2,1-2H3", "smiles": "CC1CCCC(C)N1CC#CCN2N=C(N(C2=O)c3ccccc3)c4ccccc4"}, {"compound_id": 3247344, "pref_name": "((PERFLUORO-13-METHYLTETRADECYL)ETHYL) METHACRYLATE", "inchikey": "WSPGUHLVXPTGNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H9F31O2/c1-5(2)6(53)54-4-3-7(22,23)9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)18(43,44)16(39,40)14(35,36)12(31,32)10(27,28)8(24,20(47,48)49)21(50,51)52/h1,3-4H2,2H3", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)COC(=O)C(C)=C"}, {"compound_id": 3456981, "pref_name": "MALLOREPANIN", "inchikey": "QLLMARJXKLXEEY-LXPSXXTQSA-N", "inchi": "InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-17(40)6-11-20(26(28)46)19-10(5-16(39)23(43)25(19)45)32(50)52-7-18-24(44)29(55-33(11)51)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,24,27,29,34-47H,7H2/t18-,24-,27-,29+,34+/m1/s1", "smiles": "O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3c4c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c(O)cc4C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c6cc(O)c(O)c(O)c6)O2"}, {"compound_id": 3251334, "pref_name": "DESOMORPHINE", "inchikey": "LNNWVNGFPYWNQE-GMIGKAJZSA-N", "inchi": "InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1", "smiles": "CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3CCC4"}, {"compound_id": 2320412, "pref_name": "E-7386", "inchikey": "ZGNKNLOBYFTGRG-GIWKVKTRSA-N", "inchi": "InChI=1S/C39H48FN9O4/c1-3-15-47-27-37(51)48-34(20-29-13-14-32(50)21-33(29)40)38(52)46(26-36(48)49(47)39(53)41-22-28-9-6-5-7-10-28)23-30-11-8-12-35(42-30)45-24-31(25-45)44-18-16-43(4-2)17-19-44/h3,5-14,21,31,34,36,50H,1,4,15-20,22-27H2,2H3,(H,41,53)/t34-,36-/m0/s1", "smiles": "C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3F)C(=O)N(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)C[C@@H]2N1C(=O)NCc1ccccc1"}, {"compound_id": 3447640, "pref_name": "DIACETYLMONTANIN D", "inchikey": "USJOKJNZACCFKR-SMQHAVTGSA-N", "inchi": "InChI=1S/C24H30O8/c1-14-9-20(31-16(3)26)24-13-30-22(24,12-29-15(2)25)7-4-5-19(24)23(14)10-18(32-21(23)27)17-6-8-28-11-17/h6,8,11,14,18-20H,4-5,7,9-10,12-13H2,1-3H3/t14-,18+,19-,20-,22+,23-,24+/m1/s1", "smiles": "C[C@@H]1C[C@@H](OC(=O)C)[C@@]23CO[C@]2(COC(=O)C)CCC[C@@H]3[C@@]14C[C@H](OC4=O)c5cocc5"}, {"compound_id": 3217220, "pref_name": "1,3-DIOXANE, 4,4,6-TRIMETHYL-2-PENTYL-", "inchikey": "PDQBOBGVXLUMTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-5-6-7-8-11-13-10(2)9-12(3,4)14-11/h10-11H,5-9H2,1-4H3", "smiles": "CCCCCC1OC(C)CC(C)(C)O1"}, {"compound_id": 3235109, "pref_name": "2-ALLYL-1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE", "inchikey": "PCEMJUSXPJQKDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3S/c1-2-7-11-10(12)8-5-3-4-6-9(8)15(11,13)14/h2-6H,1,7H2", "smiles": "C=CCN1C(=O)c2ccccc2S1(=O)=O"}, {"compound_id": 3444431, "pref_name": "RAC-2-(BENZO[D][1,3]DIOXOL-5-YL)-2-(6-CYANO-1-METHYL-1H-INDOL-3-YL)-N-(2-METHOXY-4-METHYLPHENYLSULFONYL)ACETAMIDE", "inchikey": "VACPWIZSMORWDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N3O6S/c1-16-4-9-25(24(10-16)34-3)37(32,33)29-27(31)26(18-6-8-22-23(12-18)36-15-35-22)20-14-30(2)21-11-17(13-28)5-7-19(20)21/h4-12,14,26H,15H2,1-3H3,(H,29,31)", "smiles": "COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c2ccc3OCOc3c2)c4cn(C)c5cc(ccc45)C#N"}, {"compound_id": 3198713, "pref_name": "C8 ALCOHOL, PREDOMINATELY LINEAR, 17 EO", "inchikey": "VADDTHPAWSTTGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H86O18/c1-2-3-4-5-6-7-9-44-11-13-46-15-17-48-19-21-50-23-25-52-27-29-54-31-33-56-35-37-58-39-41-60-42-40-59-38-36-57-34-32-55-30-28-53-26-24-51-22-20-49-18-16-47-14-12-45-10-8-43/h43H,2-42H2,1H3", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3451896, "pref_name": "(4-METHYL-BENZYLOXY)-4-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "SXGGUPDLNYMGLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O2.ClH/c1-13-2-4-15(5-3-13)11-19-12-17-8-6-14(7-9-17)10-16-18;/h2-10H,11-12H2,1H3;1H", "smiles": "[Cl-].Cc1ccc(COC[n+]2ccc(\\C=N\\O)cc2)cc1"}, {"compound_id": 3427627, "pref_name": "(S)-4-CARBAMOYLBENZYL 1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL(PROPYL)CARBAMATE ", "inchikey": "OKAYRNKUARTJKT-SSEXGKCCSA-N", "inchi": "InChI=1S/C34H44N4O5S/c1-3-21-38(34(40)43-26-27-14-16-29(17-15-27)33(35)39)31-19-23-37(24-20-31)22-18-30(28-10-6-4-7-11-28)25-36(2)44(41,42)32-12-8-5-9-13-32/h4-17,30-31H,3,18-26H2,1-2H3,(H2,35,39)/t30-/m1/s1", "smiles": "CCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OCc4ccc(cc4)C(=O)N"}, {"compound_id": 3229415, "pref_name": "1-METHYL N-(N-FORMYL-L-A-ASPARTYL)-3-PHENYL-L-ALANINATE", "inchikey": "OSEHTEQTVJQGDE-RYUDHWBXSA-N", "inchi": "InChI=1/C15H18N2O6/c1-23-15(22)12(7-10-5-3-2-4-6-10)17-14(21)11(16-9-18)8-13(19)20/h2-6,9,11-12H,7-8H2,1H3,(H,16,18)(H,17,21)(H,19,20)", "smiles": "O=CNC(C(=O)NC(C(=O)OC)CC=1C=CC=CC1)CC(=O)O"}, {"compound_id": 3223533, "pref_name": "5,5'-(PROPANE-1,3-DIYL)BISIMIDAZOLIDINE-2,4-DIONE", "inchikey": "TXZDBBPUMSRMHT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N4O4/c14-6-4(10-8(16)12-6)2-1-3-5-7(15)13-9(17)11-5/h4-5H,1-3H2,(H2,10,12,14,16)(H2,11,13,15,17)", "smiles": "O=C1NC(=O)C(N1)CCCC2NC(=O)NC2=O"}, {"compound_id": 3192835, "pref_name": "CYCLOHEXANE-1,4-DIYLBISMETHYLENE BIS(2-ETHYLHEXANOATE)", "inchikey": "WZCWEBVKSPNNNN-UHFFFAOYSA-N", "inchi": "InChI=1/C24H44O4/c1-5-9-11-21(7-3)23(25)27-17-19-13-15-20(16-14-19)18-28-24(26)22(8-4)12-10-6-2/h19-22H,5-18H2,1-4H3", "smiles": "O=C(OCC1CCC(COC(=O)C(CC)CCCC)CC1)C(CC)CCCC"}, {"compound_id": 3214592, "pref_name": "4'-HYDROXY-2 , 3' , 4 , 6-TETRACHLOROBIPHENYL", "inchikey": "WWRVCWDZLRVHCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4O/c13-7-4-9(15)12(10(16)5-7)6-1-2-11(17)8(14)3-6/h1-5,17H", "smiles": "Oc1ccc(cc1Cl)c2c(Cl)cc(Cl)cc2Cl"}, {"compound_id": 3222549, "pref_name": "TRIETHOXYOCTADECYLSILANE", "inchikey": "FZMJEGJVKFTGMU-UHFFFAOYSA-N", "inchi": "InChI=1/C24H52O3Si/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(25-6-2,26-7-3)27-8-4/h5-24H2,1-4H3", "smiles": "O(CC)[Si](OCC)(OCC)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3460800, "pref_name": "4-AMINO-2-[4-(5-MERCAPTO-[1,3,4]OXADIAZOL-2-YL)PHENYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE", "inchikey": "GSFWFZIJBAHHFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N6O2S/c1-6-15-17(11(18)16(6)12)8-4-2-7(3-5-8)9-13-14-10(20)19-9/h2-5H,12H2,1H3,(H,14,20)", "smiles": "CC1=NN(C(=O)N1N)c2ccc(cc2)c3oc(S)nn3"}, {"compound_id": 3214693, "pref_name": "N,N'-4-PHENYLENEDIMALEIMIDE", "inchikey": "AQGZJQNZNONGKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O4/c17-11-5-6-12(18)15(11)9-1-2-10(4-3-9)16-13(19)7-8-14(16)20/h1-8H", "smiles": "O=C1C=CC(=O)N1c1ccc(cc1)N1C(=O)C=CC1=O"}, {"compound_id": 3453551, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOTHIOAMIDE", "inchikey": "QMLLEMBDYUYVFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClN3S/c1-11-14(18)15(21(5)20-11)16(22)19-10-12-6-8-13(9-7-12)17(2,3)4/h6-9H,10H2,1-5H3,(H,19,22)", "smiles": "Cc1nn(C)c(C(=S)NCc2ccc(cc2)C(C)(C)C)c1Cl"}, {"compound_id": 3427367, "pref_name": "REL-SQUAMOCIN-H", "inchikey": "MBABCNBNDNGODA-UOCXRWNNSA-N", "inchi": "InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1", "smiles": "CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O"}, {"compound_id": 3459946, "pref_name": "4-AMINO-N-((3-(3-CHLOROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "FZIGIJKXZSAYKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClN4O3S/c22-14-4-3-5-16(12-14)26-20(25-19-7-2-1-6-18(19)21(26)27)13-24-30(28,29)17-10-8-15(23)9-11-17/h1-12,24H,13,23H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4cccc(Cl)c4"}, {"compound_id": 3201421, "pref_name": "7-HYDROXY-BEXAROTENE", "inchikey": "ZXOXDVMWISJVGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28O3/c1-14-11-19-20(24(5,6)21(25)13-23(19,3)4)12-18(14)15(2)16-7-9-17(10-8-16)22(26)27/h7-12,21,25H,2,13H2,1,3-6H3,(H,26,27)", "smiles": "Cc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)C(CC2(C)C)O"}, {"compound_id": 3236258, "pref_name": "MELQUINAST", "inchikey": "IPKWRNBXKKDNJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N4O3/c1-4-18-11-7-6-9(3)8-10(11)13-16-12(14(20)22-5-2)17-19(13)15(18)21/h6-8H,4-5H2,1-3H3", "smiles": "CCOC(=O)c1nn2C(=O)N(CC)c3ccc(C)cc3c2n1"}, {"compound_id": 3207793, "pref_name": "OCTAHYDRO-8,8-DIMETHYLNAPHTHALENE-1-METHANOL", "inchikey": "IJDDUXZCWJWQCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-13(2)8-4-7-10-5-3-6-11(9-14)12(10)13/h11,14H,3-9H2,1-2H3", "smiles": "CC1(C)CCCC2=C1C(CO)CCC2"}, {"compound_id": 3209243, "pref_name": "5-ETHYLBARBITURIC ACID", "inchikey": "FMTLDVACNZDTQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O3/c1-2-3-4(9)7-6(11)8-5(3)10/h3H,2H2,1H3,(H2,7,8,9,10,11)", "smiles": "CCC1C(=O)NC(=O)NC1=O"}, {"compound_id": 3193568, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 4 EO", "inchikey": "RDTGTYGLMDRKQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27-20-22-29-24-25-30-23-21-28-19-17-26/h26H,2-25H2,1H3", "smiles": "OCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3459043, "pref_name": "4'-HYDROXY-3'-THIOSEMICARBAZONEMETHOXYBENZALDEHYDE", "inchikey": "FJQYXPHDGKUTQE-WZUFQYTHSA-N", "inchi": "InChI=1S/C9H11N3O2S/c1-14-8-4-6(2-3-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15)/b11-5-", "smiles": "COc1cc(\\C=N/NC(=S)N)ccc1O"}, {"compound_id": 3451307, "pref_name": "(3-(3-BROMOPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(4-METHYLPIPERIDIN-1-YL)METHANETHIONE", "inchikey": "VFQCANMKSGZVOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20BrN3S/c1-12-5-8-19(9-6-12)16(21)20-10-7-15(18-20)13-3-2-4-14(17)11-13/h2-4,11-12H,5-10H2,1H3", "smiles": "CC1CCN(CC1)C(=S)N2CCC(=N2)c3cccc(Br)c3"}, {"compound_id": 3458341, "pref_name": "4-(BENZO[C][1,2,5]THIADIAZOL-5-YLMETHOXY)-3-METHYLBENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "CZCPERJVDUPGST-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O4S/c1-9-15-13(3-2-4-14(15)23-16(9)17(20)21)22-8-10-5-6-11-12(7-10)19-24-18-11/h2-7H,8H2,1H3,(H,20,21)", "smiles": "Cc1c(oc2cccc(OCc3ccc4nsnc4c3)c12)C(=O)O"}, {"compound_id": 3451524, "pref_name": "(E)-1-(6'-HYDROXY-1',3'-DIMETHYL-1',2',3',4'-TETRAHYDRO-2',4'-DIOXOPYRIMIDIN-5'-YL)-3-[-P-{(1''-(M-METHOXYPHENYL)-1H-1'',2'',3''-TRIAZOL-4''-YL)METHOXY}PHENYL]-PROP-2-ENE-1-ONE", "inchikey": "QMIIZXGWNJUDGZ-FMIVXFBMSA-N", "inchi": "InChI=1S/C25H23N5O6/c1-28-23(32)22(24(33)29(2)25(28)34)21(31)12-9-16-7-10-19(11-8-16)36-15-17-14-30(27-26-17)18-5-4-6-20(13-18)35-3/h4-14,32H,15H2,1-3H3/b12-9+", "smiles": "COc1cccc(c1)n2cc(COc3ccc(\\C=C\\C(=O)C4=C(O)N(C)C(=O)N(C)C4=O)cc3)nn2"}, {"compound_id": 3427946, "pref_name": "5-(2-DIMETHYLAMINO-ETHYLAMINO)-1,2,10B-TRIAZA-ACEANTHRYLEN-6-ONE ", "inchikey": "VCUAYSCBVGFEMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N5O/c1-21(2)10-9-18-12-7-8-13-16-15(12)17(23)11-5-3-4-6-14(11)22(16)20-19-13/h3-8,18H,9-10H2,1-2H3", "smiles": "CN(C)CCNc1ccc2nnn3c4ccccc4C(=O)c1c23"}, {"compound_id": 3201849, "pref_name": "(S)-(-)-CATHINONE", "inchikey": "PUAQLLVFLMYYJJ-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1", "smiles": "C[C@H](N)C(=O)c1ccccc1"}, {"compound_id": 3255098, "pref_name": "CYCLOHEPTANECARBOXYLIC ACID", "inchikey": "VZFUCHSFHOYXIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)", "smiles": "OC(=O)C1CCCCCC1"}, {"compound_id": 3445412, "pref_name": "17-OXIMINO-5-ANDROSTEN-3BETA-YL CHLOROACETATE", "inchikey": "UGAXTQYMYZQQOY-ULOPKRPASA-N", "inchi": "InChI=1S/C21H30ClNO3/c1-20-9-7-14(26-19(24)12-22)11-13(20)3-4-15-16-5-6-18(23-25)21(16,2)10-8-17(15)20/h3,14-17,25H,4-12H2,1-2H3/b23-18+/t14-,15-,16-,17-,20-,21-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC(=O)CCl)[C@@H]1CC/C/2=N\\O"}, {"compound_id": 3430531, "pref_name": "METHYL 2,3-DIHYDROXYBENZOATE", "inchikey": "DOAJWTSNTNAEIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,9-10H,1H3", "smiles": "COC(=O)c1cccc(O)c1O"}, {"compound_id": 3445982, "pref_name": "N'-(2,5-DIMETHOXYBENZYLIDENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "SRUGDVPJOBWWQY-LPYMAVHISA-N", "inchi": "InChI=1S/C21H20N2O4/c1-25-17-10-11-19(26-2)16(12-17)13-22-23-21(24)14-27-20-9-5-7-15-6-3-4-8-18(15)20/h3-13H,14H2,1-2H3,(H,23,24)/b22-13+", "smiles": "COc1ccc(OC)c(\\C=N\\NC(=O)COc2cccc3ccccc23)c1"}, {"compound_id": 3440082, "pref_name": "(6-METHYL-4-(2-NITROPHENYL)-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)(PHENYL)METHANONE", "inchikey": "ZRKCHBBODSYXDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O3S/c1-11-15(17(22)12-7-3-2-4-8-12)16(20-18(25)19-11)13-9-5-6-10-14(13)21(23)24/h2-10,16H,1H3,(H2,19,20,25)", "smiles": "CC1=C(C(NC(=S)N1)c2ccccc2[N+](=O)[O-])C(=O)c3ccccc3"}, {"compound_id": 3223650, "pref_name": "2-(2-((4-(2-HYDROXYETHOXY)-2-BUTYNYL)OXY)ETHOXY)ETHANOL", "inchikey": "TWNJCZLTHAGRRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O5/c11-3-7-13-5-1-2-6-14-9-10-15-8-4-12/h11-12H,3-10H2", "smiles": "OCCOCCOCC#CCOCCO"}, {"compound_id": 3431642, "pref_name": "2,6-DIMETHYL-4-PHENYL-1,4-DIHYDRO-PYRIDINE-3,5-DICARBOXYLIC ACID DIETHYL ESTER ", "inchikey": "VQZSDRXKLXBRHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO4/c1-5-23-18(21)15-12(3)20-13(4)16(19(22)24-6-2)17(15)14-10-8-7-9-11-14/h7-11,17,20H,5-6H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2)C(=O)OCC)C"}, {"compound_id": 3242642, "pref_name": "4-HYDROXY-3-(2-PYRIDYLAZO)NAPHTHALENESULPHONIC ACID", "inchikey": "XXJXWDMBBICRAW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11N3O4S/c19-15-11-6-2-1-5-10(11)13(23(20,21)22)9-12(15)17-18-14-7-3-4-8-16-14/h1-9,19H,(H,20,21,22)", "smiles": "O=S(=O)(O)C1=CC(N=NC2=NC=CC=C2)=C(O)C=3C=CC=CC31"}, {"compound_id": 3200324, "pref_name": "DIETHYL 2-AMINONONANE-1,9-DIOATE", "inchikey": "YHIMFWJZBVHIPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25NO4/c1-3-17-12(15)10-8-6-5-7-9-11(14)13(16)18-4-2/h11H,3-10,14H2,1-2H3", "smiles": "O=C(OCC)CCCCCCC(N)C(=O)OCC"}, {"compound_id": 3260543, "pref_name": "METHYL 5-ACETYLSALICYLATE", "inchikey": "XLSMGNNWSRNTIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2H3", "smiles": "COC(=O)c1cc(ccc1O)C(=O)C"}, {"compound_id": 3448848, "pref_name": "(2R,3S,3AS,9BR)-2-ETHYL-3-(3-FLUOROBENZYLOXY)-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "GDPOBYYBMKDOIP-ZRNYENFQSA-N", "inchi": "InChI=1S/C20H21FO3/c1-2-17-19(22-11-13-6-5-8-15(21)10-13)20-18(24-17)16-9-4-3-7-14(16)12-23-20/h3-10,17-20H,2,11-12H2,1H3/t17-,18-,19+,20+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OCc4cccc(F)c4"}, {"compound_id": 3434144, "pref_name": "1-[(3R)-3-(4-METHOXYPHENYL)PENTYL]-1H-1,2,4-TRIAZOLE ", "inchikey": "XTFHBRLCGCCBDB-GFCCVEGCSA-N", "inchi": "InChI=1S/C14H19N3O/c1-3-12(8-9-17-11-15-10-16-17)13-4-6-14(18-2)7-5-13/h4-7,10-12H,3,8-9H2,1-2H3/t12-/m1/s1", "smiles": "CC[C@H](CCn1cncn1)c2ccc(OC)cc2"}, {"compound_id": 3459269, "pref_name": "12-(1-ALLYL-6-CHLORO-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,4-DIHYDRO-1H-BENZO[B]XANTHENE-1,6,11(2H,12H)-TRIONE", "inchikey": "BISTXFPOPQLRTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H20ClNO5/c1-2-12-31-20-11-10-16(30)13-15(20)14-19(29(31)35)23-24-21(32)8-5-9-22(24)36-28-25(23)26(33)17-6-3-4-7-18(17)27(28)34/h2-4,6-7,10-11,13-14,23H,1,5,8-9,12H2", "smiles": "Clc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C4=C(CCCC4=O)OC5=C3C(=O)c6ccccc6C5=O"}, {"compound_id": 2321629, "pref_name": "TRICHOSTATIN", "inchikey": "RTKIYFITIVXBLE-QEQCGCAPSA-N", "inchi": "InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1", "smiles": "CC(/C=C/C(=O)NO)=C\\[C@@H](C)C(=O)c1ccc(N(C)C)cc1"}, {"compound_id": 3217778, "pref_name": "1-[[(1-OXOHEXADECYL)OXY]METHYL]ETHYLENE 2,3-BIS(ACETOXY)SUCCINATE", "inchikey": "HYLBQTBNIARGCY-UHFFFAOYSA-M", "inchi": "InChI=1/C35H54O18/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(40)47-20-26(53-35(46)31(52-25(5)39)29(33(43)44)50-23(3)37)21-48-34(45)30(51-24(4)38)28(32(41)42)49-22(2)36/h26,28-31H,6-21H2,1-5H3,(H,41,42)(H,43,44)/p-1", "smiles": "O=C(OC(C(=O)[O-])C(OC(=O)C)C(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)C(OC(=O)C)C(OC(=O)C)C(=O)O)C"}, {"compound_id": 3450468, "pref_name": "1,7-DIIODO-2,8-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "CHTAMGFSXJVDLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16I2N2/c1-10-3-5-14-12(16(10)18)7-20-9-21(14)8-13-15(20)6-4-11(2)17(13)19/h3-6H,7-9H2,1-2H3", "smiles": "Cc1ccc2N3CN(Cc2c1I)c4ccc(C)c(I)c4C3"}, {"compound_id": 3217557, "pref_name": "C.I. PIGMENT RED 48:4", "inchikey": "FXKOYCHIRMCIOR-UHFFFAOYSA-N", "smiles": "[Mn+2].Cc1cc(c(cc1Cl)N=Nc1c(O)c(cc2ccccc21)C(O)=O)S(O)(=O)=O"}, {"compound_id": 3443991, "pref_name": "N-(4-CHLOROPHENYL)-2-[6-(2-FLUOROBENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "LUOQTSBNJDAIHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14ClFN2O3S/c23-14-6-8-15(9-7-14)25-20(27)12-26-18-10-5-13(11-19(18)30-22(26)29)21(28)16-3-1-2-4-17(16)24/h1-11H,12H2,(H,25,27)", "smiles": "Fc1ccccc1C(=O)c2ccc3N(CC(=O)Nc4ccc(Cl)cc4)C(=O)Sc3c2"}, {"compound_id": 3249150, "pref_name": "TRIS(3-CHLOROPHENYL)PHOSPHINE", "inchikey": "QAPGHLJQIVDTPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl3P/c19-13-4-1-7-16(10-13)22(17-8-2-5-14(20)11-17)18-9-3-6-15(21)12-18/h1-12H", "smiles": "Clc1cccc(c1)P(c1cc(Cl)ccc1)c1cc(Cl)ccc1"}, {"compound_id": 3203018, "pref_name": "SODIUM 3-[2-(2-HEPTYL-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)ETHOXY]ISOBUTYRATE", "inchikey": "LBUQSWLRXNWJAY-UHFFFAOYSA-M", "inchi": "InChI=1/C16H30N2O3.Na/c1-3-4-5-6-7-8-15-17-9-10-18(15)11-12-21-13-14(2)16(19)20;/h14H,3-13H2,1-2H3,(H,19,20);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C(C)COCCN1C(=NCC1)CCCCCCC"}, {"compound_id": 3457823, "pref_name": "2-(FURAN-2-YLMETHYLIDENE)-N-(2-CHLOROPHENYL)HYDRAZINE CARBOXAMIDE", "inchikey": "YPCNYRCWYAFCLF-RIYZIHGNSA-N", "inchi": "InChI=1S/C12H10ClN3O2/c13-10-5-1-2-6-11(10)15-12(17)16-14-8-9-4-3-7-18-9/h1-8H,(H2,15,16,17)/b14-8+", "smiles": "Clc1ccccc1NC(=O)N\\N=C\\c2occc2"}, {"compound_id": 3254679, "pref_name": "1,1-DICHLORO-1-NITROETHANE", "inchikey": "OQOGEOLRYAOSKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl2NO2/c1-2(3,4)5(6)7/h1H3", "smiles": "CC(Cl)(Cl)[N+](=O)[O-]"}, {"compound_id": 3220381, "pref_name": "THIOCYANIC ACID, DODECYL ESTER", "inchikey": "RYZZMYXTNUJGMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25NS/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h2-12H2,1H3", "smiles": "CCCCCCCCCCCCSC#N"}, {"compound_id": 3216190, "pref_name": "2-{[4-HYDROXY-6-(HYDROXYMETHYL)-2-{5',7,9,13-TETRAMETHYL-5-OXASPIRO[PENTACYCLO[10.8.0.0\u00b2,?.0?,?.0\u00b9\u00b3,\u00b9?]ICOSANE-6,2'-PIPERIDIN]-18-ENEOXY}-5-[(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXY]OXAN-3-YL]OXY}-6-METHYLOXANE-3,4,5-TRIOL", "inchikey": "MBWUSSKCCUMJHO-ZGXDEBHDSA-N", "inchi": "InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CN8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3245150, "pref_name": "ALLYLCHLORODIMETHYLSILANE", "inchikey": "KMVZWUQHMJAWSY-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11ClSi/c1-4-5-7(2,3)6/h4H,1,5H2,2-3H3", "smiles": "Cl[Si](C)(C)CC=C"}, {"compound_id": 3196451, "pref_name": "BUQUITERINE", "inchikey": "HCUWPRQGBLLKAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O3/c1-18(2,3)20-16-10-13-12-9-15(24-5)14(23-4)8-11(12)6-7-21(13)17(22)19-16/h8-10H,6-7H2,1-5H3,(H,19,20,22)", "smiles": "COc1cc2CCN3C(=O)N=C(NC(C)(C)C)C=C3c2cc1OC"}, {"compound_id": 3442176, "pref_name": "TERT-BUTYL 2-(8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYL-1-OXOPHTHALAZIN-2(1H)-YL)ACETATE", "inchikey": "ZRIIOLMNGCTTJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O6/c1-12-13-8-7-9-14(30-20-22-15(28-5)10-16(23-20)29-6)18(13)19(27)25(24-12)11-17(26)31-21(2,3)4/h7-10H,11H2,1-6H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(CC(=O)OC(C)(C)C)C(=O)c23)C)n1"}, {"compound_id": 3431315, "pref_name": "4-(1,3-DIOXOISOINDOLIN-2-YL)BENZENE SULFONAMIDE ", "inchikey": "OUGLLSMFRGBCIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O4S/c15-21(19,20)10-7-5-9(6-8-10)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-8H,(H2,15,19,20)", "smiles": "NS(=O)(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3251712, "pref_name": "METHYL 4-TRIFLUOROETHENOXY-2,2,3,3,4,4-HEXAFLUOROBUTANOATE", "inchikey": "MBDQOIDXSFHMFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F9O3/c1-18-4(17)5(11,12)6(13,14)7(15,16)19-3(10)2(8)9/h1H3", "smiles": "COC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F"}, {"compound_id": 3452386, "pref_name": "2-(5-(5-(3-CHLORO-4-FLUOROPHENYL)FURAN-2-YL)-3-(3,4-DIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-4-(4-NITROPHENYL)THIAZOLE", "inchikey": "OEUBFAOUJWRYHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22ClFN4O5S/c1-39-28-10-6-18(14-29(28)40-2)23-15-25(27-12-11-26(41-27)19-5-9-22(32)21(31)13-19)35(34-23)30-33-24(16-42-30)17-3-7-20(8-4-17)36(37)38/h3-14,16,25H,15H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2=NN(C(C2)c3oc(cc3)c4ccc(F)c(Cl)c4)c5nc(cs5)c6ccc(cc6)[N+](=O)[O-]"}, {"compound_id": 3448843, "pref_name": "(2R,3S,3AR,8BS)-2-ETHYL-3-(2-METHYLBENZYLOXY)-3,3A,5,8B-TETRAHYDRO-2H-DIFURO[3,2-B:2',3'-D]PYRAN", "inchikey": "WZTJDYRZRJNOKW-QXCFHYIPSA-N", "inchi": "InChI=1S/C19H22O4/c1-3-15-17(21-10-13-7-5-4-6-12(13)2)18-19(23-15)16-14(11-22-18)8-9-20-16/h4-9,15,17-19H,3,10-11H2,1-2H3/t15-,17+,18-,19-/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccoc23)[C@H]1OCc4ccccc4C"}, {"compound_id": 2123361, "pref_name": "CEFPIRAMIDE SODIUM", "inchikey": "RIWWMGQFMUUYIY-ALLHVENQSA-M", "inchi": "InChI=1S/C25H24N8O7S2.Na/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2;/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40);/q;+1/p-1/t17-,18-,23-;/m1./s1", "smiles": "Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1.[Na+]"}, {"compound_id": 3256655, "pref_name": "PIPERONYL ACETONE", "inchikey": "TZJLGGWGVLADDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3", "smiles": "CC(=O)CCc1ccc2OCOc2c1"}, {"compound_id": 2320537, "pref_name": "IBEZAPOLSTAT", "inchikey": "DEGSGBKTODESHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)", "smiles": "O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCN3CCOCC3)c12"}, {"compound_id": 3240636, "pref_name": "PERFLUOROOCTANESULFONIC ACID (PFOS)", "inchikey": "YFSUTJLHUFNCNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)", "smiles": "C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3240524, "pref_name": "DISODIUM 4,4'-[(4,6-DIHYDROXY-1,3-PHENYLENE)BIS(AZO)]BISNAPHTHALENE-1-SULPHONATE", "inchikey": "XWZDSUWTMPTODR-UHFFFAOYSA-L", "inchi": "InChI=1/C26H18N4O8S2.2Na/c31-23-14-24(32)22(30-28-20-10-12-26(40(36,37)38)18-8-4-2-6-16(18)20)13-21(23)29-27-19-9-11-25(39(33,34)35)17-7-3-1-5-15(17)19;;/h1-14,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC=C(C=4C=CC=CC34)S(=O)(=O)[O-])C(O)=CC2O)C=5C=CC=CC51"}, {"compound_id": 3238082, "pref_name": "2-BROMO-5-FLUOROPHENOL", "inchikey": "HUVAOAVBKOVPBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrFO/c7-5-2-1-4(8)3-6(5)9/h1-3,9H", "smiles": "Oc1cc(F)ccc1Br"}, {"compound_id": 3214360, "pref_name": "METHYL DODEC-(2E)-ENOATE", "inchikey": "YWSDDOFJTUOVMX-VAWYXSNFSA-N", "inchi": "InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h11-12H,3-10H2,1-2H3/b12-11+", "smiles": "O=C(C=CCCCCCCCCC)OC"}, {"compound_id": 3458335, "pref_name": "3-METHYL-4-(PENTYLOXY)BENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "HADBAMSUBSGEHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O4/c1-3-4-5-9-18-11-7-6-8-12-13(11)10(2)14(19-12)15(16)17/h6-8H,3-5,9H2,1-2H3,(H,16,17)", "smiles": "CCCCCOc1cccc2oc(C(=O)O)c(C)c12"}, {"compound_id": 3431051, "pref_name": "6-METHYL 1-(3,5-DIFLUOROPHENYLSULFONYL)-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-ONE ", "inchikey": "KJZBBBUIVGKYQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F2N2O3S/c1-8-2-3-12-13(4-8)18(14(19)17-12)22(20,21)11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,19)", "smiles": "Cc1ccc2NC(=O)N(c2c1)S(=O)(=O)c3cc(F)cc(F)c3"}, {"compound_id": 3233176, "pref_name": "5-METHOXY-3-METHYL-1H-INDOLE", "inchikey": "YSOFHURJVUIKMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N5O2/c5-3(6)8-4(7)9(1-10)2-11/h10-11H,1-2H2,(H5,5,6,7,8)", "smiles": "COC1=CC2=C(NC=C2C)C=C1"}, {"compound_id": 3449368, "pref_name": "3-METHYL-6-PHENYLPYRAZOLO[3,4-D][1,3]THIAZIN-4(1H)-ONE", "inchikey": "VFOLSNXJMSWAON-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3OS/c1-7-9-10(15-14-7)13-11(17-12(9)16)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15)", "smiles": "Cc1n[nH]c2N=C(SC(=O)c12)c3ccccc3"}, {"compound_id": 3223369, "pref_name": "PROPYL-GLUTATHIONE", "inchikey": "IJQSYVSEZCHJFD-IUCAKERBSA-N", "inchi": "InChI=1S/C13H23N3O6S/c1-2-5-23-7-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h8-9H,2-7,14H2,1H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t8-,9-/m0/s1", "smiles": "CCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O"}, {"compound_id": 3211311, "pref_name": "TRISODIUM 5-[[4-CHLORO-6-(METHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "JGIGXKSJLSQJGQ-UHFFFAOYSA-K", "inchi": "InChI=1/C26H20ClN7O10S3.3Na/c1-34(15-7-3-2-4-8-15)26-30-24(27)29-25(31-26)28-18-13-16(45(36,37)38)11-14-12-20(47(42,43)44)22(23(35)21(14)18)33-32-17-9-5-6-10-19(17)46(39,40)41;;;/h2-13,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,28,29,30,31);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3S(=O)(=O)[O-])C(O)=C2C(=C1)NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)C)S(=O)(=O)[O-]"}, {"compound_id": 3445300, "pref_name": "4-[5-(4-DIMETHYLAMINOPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-3-PYRAZOLYL]-2-METHYLPHENOL", "inchikey": "OPOARLQPGLZQDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N3O/c1-17-15-19(11-14-24(17)28)22-16-23(18-9-12-20(13-10-18)26(2)3)27(25-22)21-7-5-4-6-8-21/h4-15,23,28H,16H2,1-3H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2c3ccccc3)c4ccc(O)c(C)c4"}, {"compound_id": 3429402, "pref_name": "NIMBOLIDE", "inchikey": "JZIQWNPPBKFOPT-LSYMHUITSA-N", "inchi": "InChI=1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3/t15-,16-,17-,21-,22+,23-,25-,26+,27-/m1/s1", "smiles": "COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C23)C)c4cocc4)[C@@H]5OC(=O)[C@]6(C)C=CC(=O)[C@@]1(C)[C@@H]56"}, {"compound_id": 3241561, "pref_name": "1-TETRADECANAMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-, INNER SALT", "inchikey": "KKMIHKCGXQMFEU-UHFFFAOYSA-O", "inchi": "InChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2,3)17-18(20)21/h4-17H2,1-3H3", "smiles": "CCCCCCCCCCCCCC[N+](C)(C)CC([O-])=O"}, {"compound_id": 3456652, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(OXAZOL-5-YL)METHANONE O-METHYL OXIME", "inchikey": "XLGQPDQJAOWKJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-14-8-9-15(2)18(10-14)24-12-16-6-4-5-7-17(16)20(22-23-3)19-11-21-13-25-19/h4-11,13H,12H2,1-3H3", "smiles": "CO\\N=C(\\c1ocnc1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3443444, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-N-ETHYL-2-PHENYLETHANAMINE", "inchikey": "SHQZJHBOZNBBDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3/c1-2-18-16(12-13-8-4-3-5-9-13)17-19-14-10-6-7-11-15(14)20-17/h3-11,16,18H,2,12H2,1H3,(H,19,20)", "smiles": "CCNC(Cc1ccccc1)c2nc3ccccc3[nH]2"}, {"compound_id": 3207165, "pref_name": "MONTELUKAST 1, 2-DIOL", "inchikey": "UFQIEVSCRCMNLW-SHISVWIYSA-N", "inchi": "InChI=1S/C35H36ClNO4S/c1-34(41,22-38)30-8-3-2-6-25(30)12-16-32(42-23-35(17-18-35)21-33(39)40)27-7-4-5-24(19-27)9-14-29-15-11-26-10-13-28(36)20-31(26)37-29/h2-11,13-15,19-20,32,38,41H,12,16-18,21-23H2,1H3,(H,39,40)/b14-9+/t32-,34?/m1/s1", "smiles": "CC(CO)(c1ccccc1CC[C@H](c1cccc(/C=C/c2ccc3ccc(cc3n2)Cl)c1)SCC1(CC1)CC(=O)O)O"}, {"compound_id": 3207628, "pref_name": "[(1,2-DIBROMOPROPOXY)METHYL]OXIRANE", "inchikey": "HIUZIZLYVGKTHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10Br2O2/c1-4(7)6(8)10-3-5-2-9-5/h4-6H,2-3H2,1H3", "smiles": "BrC(OCC1OC1)C(Br)C"}, {"compound_id": 3260600, "pref_name": "NALTREXONE-3-GLUCURONIDE", "inchikey": "KCSKQJYZSCIQRR-ODTDCTFRSA-N", "inchi": "InChI=1S/C26H31NO10/c28-13-5-6-26(34)15-9-12-3-4-14(35-24-19(31)17(29)18(30)21(37-24)23(32)33)20-16(12)25(26,22(13)36-20)7-8-27(15)10-11-1-2-11/h3-4,11,15,17-19,21-22,24,29-31,34H,1-2,5-10H2,(H,32,33)/t15-,17+,18+,19-,21+,22+,24-,25+,26-/m1/s1", "smiles": "C1CC1CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3206185, "pref_name": "1,1-DICHLOROETHYLENE", "inchikey": "LGXVIGDEPROXKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl2/c1-2(3)4/h1H2", "smiles": "ClC(Cl)=C"}, {"compound_id": 3259452, "pref_name": "1-(1-OXOHEXADECYL)-L-PROLINE", "inchikey": "XOAIXMQPJQVGRV-IBGZPJMESA-N", "inchi": "InChI=1/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-18-15-16-19(22)21(24)25/h19H,2-18H2,1H3,(H,24,25)", "smiles": "O=C(N1CCCC1C(=O)O)CCCCCCCCCCCCCCC"}, {"compound_id": 2324371, "pref_name": "METAPROTERENOL SULFATE", "inchikey": "MKFFGUZYVNDHIH-UHFFFAOYSA-N", "inchi": "InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)", "smiles": "CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O"}, {"compound_id": 3448526, "pref_name": "3,4-DICHLOROFURAN-2,5-DIONE", "inchikey": "AGULWIQIYWWFBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Cl2O3/c5-1-2(6)4(8)9-3(1)7", "smiles": "ClC1=C(Cl)C(=O)OC1=O"}, {"compound_id": 3219979, "pref_name": "1,4-DIMETHOXYNAPHTHALENE", "inchikey": "FWWRTYBQQDXLDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O2/c1-13-11-7-8-12(14-2)10-6-4-3-5-9(10)11/h3-8H,1-2H3", "smiles": "COc1c2ccccc2c(OC)cc1"}, {"compound_id": 3216847, "pref_name": "2-(2,4-DICHLOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)PENT-4-EN-2-OL", "inchikey": "LPNWYANEBGVEBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13Cl2N3O/c1-2-5-13(19,7-18-9-16-8-17-18)11-4-3-10(14)6-12(11)15/h2-4,6,8-9,19H,1,5,7H2", "smiles": "OC(CC=C)(Cn1cncn1)c1ccc(Cl)cc1Cl"}, {"compound_id": 3435534, "pref_name": "CIS-CYANO(4-FLUORO-3-PHENOXYPHENYL)METHYL 2-(3-((E)-2-CHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)ACETATE", "inchikey": "WBNNVLDSEZQIDR-ATMGMQKGSA-N", "inchi": "InChI=1S/C23H21ClFNO3/c1-23(2)17(10-11-24)18(23)13-22(27)29-21(14-26)15-8-9-19(25)20(12-15)28-16-6-4-3-5-7-16/h3-12,17-18,21H,13H2,1-2H3/b11-10+/t17-,18+,21?/m1/s1", "smiles": "CC1(C)[C@@H](CC(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2)[C@H]1\\C=C\\Cl"}, {"compound_id": 3453860, "pref_name": "3-((1,3-DIFLUOROPROPAN-2-YLOXY)METHYL)-N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "MMLJXMQZNBYHKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18F2N4O6S2/c1-25-11-5-12(26-2)19-14(18-11)20-15(22)21-29(23,24)13-9(3-4-28-13)8-27-10(6-16)7-17/h3-5,10H,6-8H2,1-2H3,(H2,18,19,20,21,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COC(CF)CF)n1"}, {"compound_id": 3205994, "pref_name": "9-FLUORO-11\u00df,17,21-TRIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(PROPIONATE)", "inchikey": "CIWBQSYVNNPZIQ-PKWREOPISA-N", "inchi": "InChI=1/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3", "smiles": "CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C"}, {"compound_id": 3438217, "pref_name": "N'-(2,6-DIMETHOXYBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "CHBCFXSRVOQHIV-LICLKQGHSA-N", "inchi": "InChI=1S/C15H15N3O3/c1-20-13-4-3-5-14(21-2)12(13)10-17-18-15(19)11-6-8-16-9-7-11/h3-10H,1-2H3,(H,18,19)/b17-10+", "smiles": "COc1cccc(OC)c1\\C=N\\NC(=O)c2ccncc2"}, {"compound_id": 2324403, "pref_name": ".ALPHA.-R-LIPOIC ACID CHOLINE ESTER", "inchikey": "BJNSJJXGLIMYAJ-GFCCVEGCSA-N", "inchi": "InChI=1S/C13H26NO2S2/c1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12/h12H,4-11H2,1-3H3/q+1/t12-/m1/s1", "smiles": "C[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1"}, {"compound_id": 3441729, "pref_name": "2-(4-CHLORO-3-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)PHENYL)ISOINDOLINE-1,3-DIONE", "inchikey": "IFHYXMIDWSQYHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11ClF2N4O3/c1-9-22-25(18(28)23(9)17(20)21)14-8-10(6-7-13(14)19)24-15(26)11-4-2-3-5-12(11)16(24)27/h2-8,17H,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(ccc2Cl)N3C(=O)c4ccccc4C3=O"}, {"compound_id": 3240867, "pref_name": "DIFENACOUM", "inchikey": "FVQITOLOYMWVFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2", "smiles": "C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6"}, {"compound_id": 2128700, "pref_name": "VS-5584", "inchikey": "DBXGGXLBTWZXBB-MRXNPFEDSA-N", "inchi": "InChI=1S/C21H14F2N6O2/c22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)/t16-/m1/s1", "smiles": "O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21"}, {"compound_id": 3247176, "pref_name": "1-PROPANOL, 3-CHLORO-2,2-DIMETHYL-", "inchikey": "CAZPRAORHCOIHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11ClO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3", "smiles": "CC(C)(CO)CCl"}, {"compound_id": 3217124, "pref_name": "METHYL 2-CYANO-2-(CYCLOHEX-1-ENYL)BUTYRATE", "inchikey": "KGBFLLOSBDSYPN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h7H,3-6,8H2,1-2H3", "smiles": "N#CC(C(=O)OC)(C1=CCCCC1)CC"}, {"compound_id": 3246141, "pref_name": "GLUFOSINATE", "inchikey": "IAJOBQBIJHVGMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)", "smiles": "CP(O)(=O)CCC(N)C(O)=O"}, {"compound_id": 3223613, "pref_name": "2,2-BIS(HYDROXYMETHYL)PROPANE-1,3-DIYL DIPALMITATE", "inchikey": "QSLBMRULKKYEHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H72O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)42-33-37(31-38,32-39)34-43-36(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-34H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3232719, "pref_name": "NONADECAN-10-OL", "inchikey": "ACMBVSPXQQUNOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H40O/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3", "smiles": "CCCCCCCCCC(O)CCCCCCCCC"}, {"compound_id": 3231925, "pref_name": "TRICHLOROCYCLOPENTYLSILANE", "inchikey": "FCMZRNUHEXJWGB-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9Cl3Si/c6-9(7,8)5-3-1-2-4-5/h5H,1-4H2", "smiles": "Cl[Si](Cl)(Cl)C1CCCC1"}, {"compound_id": 3235987, "pref_name": "PERFLUORODODECANE", "inchikey": "WNZGTRLARPEMIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12F26/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)38", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2319491, "pref_name": "TROFINETIDE", "inchikey": "BUSXWGRAOZQTEY-SDBXPKJASA-N", "inchi": "InChI=1S/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/t8-,13-/m0/s1", "smiles": "C[C@@]1(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN1C(=O)CN"}, {"compound_id": 3229497, "pref_name": "5-CHLORO-6-METHYL-2H-BENZOTRIAZOLE", "inchikey": "UJEYPGIFRHXEJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClN3/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3H,1H3,(H,9,10,11)", "smiles": "CC1=CC2=NNN=C2C=C1Cl"}, {"compound_id": 3223967, "pref_name": "BUTANAMIDE, N-(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)-2-[2-(2-METHOXYPHENYL)DIAZENYL]-3-OXO-", "inchikey": "BWCSCOGVOJAQRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N5O4/c1-10(24)16(23-22-13-5-3-4-6-15(13)27-2)17(25)19-11-7-8-12-14(9-11)21-18(26)20-12/h3-9,16H,1-2H3,(H,19,25)(H2,20,21,26)", "smiles": "COc1ccccc1N=NC(C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1"}, {"compound_id": 3213054, "pref_name": "ALLYL UNDECANOATE", "inchikey": "PSGSIXPTLRADTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-14(15)16-13-4-2/h4H,2-3,5-13H2,1H3", "smiles": "CCCCCCCCCCC(=O)OCC=C"}, {"compound_id": 3241062, "pref_name": "N-[[1-(2-CYCLOHEXYLIDENEETHYL)-2-PYRROLIDINYL]METHYL]ACETAMIDE", "inchikey": "UUHGJCCGHYMHLO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26N2O/c1-13(18)16-12-15-8-5-10-17(15)11-9-14-6-3-2-4-7-14/h9,15H,2-8,10-12H2,1H3,(H,16,18)", "smiles": "O=C(NCC1N(CC=C2CCCCC2)CCC1)C"}, {"compound_id": 3230490, "pref_name": "(S)-N,N-DIHEXYL-5-OXOPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "OVTOJTYOERMOBJ-HNNXBMFYSA-N", "inchi": "InChI=1S/C17H32N2O2/c1-3-5-7-9-13-19(14-10-8-6-4-2)17(21)15-11-12-16(20)18-15/h15H,3-14H2,1-2H3,(H,18,20)/t15-/m0/s1", "smiles": "CCCCCCN(CCCCCC)C(=O)C1CCC(=O)N1"}, {"compound_id": 3215426, "pref_name": "2-(OCTADECYLOXY)ETHANOL", "inchikey": "ICIDSZQHPUZUHC-UHFFFAOYSA-N", "inchi": "InChI=1/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h21H,2-20H2,1H3", "smiles": "OCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3243729, "pref_name": "GR 205171", "inchikey": "XILNRORTJVDYRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3", "smiles": "COc1ccc(cc1CNC2CCCNC2c3ccccc3)n4nnnc4C(F)(F)F"}, {"compound_id": 3258424, "pref_name": "BUTYL (1-OXOALLYL)CARBAMATE", "inchikey": "IUGOJGRUYWFWTO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO3/c1-3-5-6-12-8(11)9-7(10)4-2/h4H,2-3,5-6H2,1H3,(H,9,10,11)", "smiles": "O=C(OCCCC)NC(=O)C=C"}, {"compound_id": 3261770, "pref_name": "1,5-BIS((3-METHYLPHENYL)AMINO)ANTHRAQUINONE", "inchikey": "CKBFYMOTEJMJTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N2O2/c1-17-7-3-9-19(15-17)29-23-13-5-11-21-25(23)27(31)22-12-6-14-24(26(22)28(21)32)30-20-10-4-8-18(2)16-20/h3-16,29-30H,1-2H3", "smiles": "Cc1cccc(Nc2cccc3c2C(=O)c2cccc(Nc4cc(C)ccc4)c2C3=O)c1"}, {"compound_id": 3193035, "pref_name": "ETHYL 8-HYDROXYOCTANOATE", "inchikey": "DWFKLFYVEOSPAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c1-2-13-10(12)8-6-4-3-5-7-9-11/h11H,2-9H2,1H3", "smiles": "CCOC(=O)CCCCCCCO"}, {"compound_id": 3226223, "pref_name": "N-(4-ACETOXYPHENYLETHYL)ACETAMIDE", "inchikey": "RNDRBPVTMKQIBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-9(14)13-8-7-11-3-5-12(6-4-11)16-10(2)15/h3-6H,7-8H2,1-2H3,(H,13,14)", "smiles": "CC(=O)NCCC1=CC=C(C=C1)OC(=O)C"}, {"compound_id": 3216349, "pref_name": "THIOCYSTEINE", "inchikey": "XBKONSCREBSMCS-REOHCLBHSA-N", "inchi": "InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1", "smiles": "N[C@@H](CSS)C(=O)O"}, {"compound_id": 3194585, "pref_name": "7,8-DIHYDRO-4-METHOXY-6-METHYL-1,3-DIOXOLO[4,5-G]ISOQUINOLINIUM CHLORIDE", "inchikey": "BWQAGVANIBSWBW-UHFFFAOYSA-M", "inchi": "InChI=1/C12H14NO3.ClH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5-6H,3-4,7H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].O(C1=C2OCOC2=CC3=C1C=[N+](C)CC3)C"}, {"compound_id": 3229561, "pref_name": "3-(3-THIENYL)ACRYLIC ACID", "inchikey": "VYRYYUKILKRGDN-OWOJBTEDSA-N", "inchi": "InChI=1/C7H6O2S/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9)", "smiles": "O=C(O)C=CC1=CSC=C1"}, {"compound_id": 3202040, "pref_name": "SPIROSTA-5,25(27)-DIEN-1,3-DIOL", "inchikey": "ALTRINCJVPIQNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3", "smiles": "CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC16CCC(=C)CO6"}, {"compound_id": 3211386, "pref_name": "CARD-20(22)-ENOLIDE, 3-[(2,6-DIDEOXY-4-O-METHYL-\u00df-D-RIBO-HEXOPYRANOSYL-(1<U+2192>4)-O-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL-(1<U+2192>4)-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL)OXY]-14-HYDROXY-, (3\u00df,5\u00df)-", "inchikey": "GXGWMLXTOYNICE-UHFFFAOYSA-N", "inchi": "InChI=1/C42H68O13/c1-21-37(48-6)30(43)17-35(50-21)54-39-23(3)52-36(19-32(39)45)55-38-22(2)51-34(18-31(38)44)53-26-9-12-40(4)25(16-26)7-8-29-28(40)10-13-41(5)27(11-14-42(29,41)47)24-15-33(46)49-20-24/h21-32,34-39,43-45,47H,7-20H2,1-6H3", "smiles": "O=C1OCC(C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(OC)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C"}, {"compound_id": 3257137, "pref_name": "BISAZIR", "inchikey": "NZPKARLAFLAVLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N3PS/c1-6-9(10,7-2-3-7)8-4-5-8/h2-5H2,1H3,(H,6,10)", "smiles": "CN[P](=S)(N1CC1)N2CC2"}, {"compound_id": 3220333, "pref_name": "2,2,2-TRIFLUORO-1-(TRIFLUOROMETHYL)ETHYL METHACRYLATE", "inchikey": "FMQPBWHSNCRVQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F6O2/c1-3(2)4(14)15-5(6(8,9)10)7(11,12)13/h5H,1H2,2H3", "smiles": "O=C(OC(C(F)(F)F)C(F)(F)F)C(=C)C"}, {"compound_id": 3224386, "pref_name": "2(3H)-BENZOTHIAZOLONE, 4-METHYL-, HYDRAZONE", "inchikey": "DYWNRVWOUASMDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3S/c1-5-3-2-4-6-7(5)10-8(11-9)12-6/h2-4H,9H2,1H3,(H,10,11)", "smiles": "Cc1cccc2c1nc(NN)s2"}, {"compound_id": 3212113, "pref_name": "2-METHYLCYCLOHEXYL PALMITATE", "inchikey": "HEJYYMALYZHULQ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23(24)25-22-19-17-16-18-21(22)2/h21-22H,3-20H2,1-2H3", "smiles": "O=C(OC1CCCCC1C)CCCCCCCCCCCCCCC"}, {"compound_id": 3453630, "pref_name": "S-SEC-BUTYL O-ETHYL 2-OXO-1,3-OXAZINAN-3-YLPHOSPHONOTHIOATE", "inchikey": "HDSNOZBQKHUCNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20NO4PS/c1-4-9(3)17-16(13,15-5-2)11-7-6-8-14-10(11)12/h9H,4-8H2,1-3H3", "smiles": "CCOP(=O)(SC(C)CC)N1CCCOC1=O"}, {"compound_id": 3206599, "pref_name": "ETHYL PROPYL TRISULFIDE", "inchikey": "SHEIYCJSZOMHMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12S3/c1-3-5-7-8-6-4-2/h3-5H2,1-2H3", "smiles": "CCCSSSCC"}, {"compound_id": 3234985, "pref_name": "4-(1-CYCLOOCTEN-1-YL)MORPHOLINE", "inchikey": "GIOZEASIFJZSBE-WUXMJOGZSA-N", "inchi": "InChI=1/C12H21NO/c1-2-4-6-12(7-5-3-1)13-8-10-14-11-9-13/h6H,1-5,7-11H2", "smiles": "O1CCN(C2=CCCCCCC2)CC1"}, {"compound_id": 3259096, "pref_name": "4A,8-DIMETHYL-3-METHYLIDENE-2,5-DIOXO-2,3,3A,4,4A,5,7A,8,9,9A-DECAHYDROAZULENO[6,5-B]FURAN-4-YL 2-METHYLBUTANOATE", "inchikey": "IFEHNUQNAATZSJ-GUAFMPNVSA-N", "inchi": "InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h7-8,10-11,13-14,16-17H,4,6,9H2,1-3,5H3/t10?,11-,13+,14-,16-,17+,20+/m1/s1", "smiles": "CCC(C)C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)OC(=O)C2=C"}, {"compound_id": 3235330, "pref_name": "IMIDAZOL-4-ONE-5-PROPIONIC ACID", "inchikey": "HEXMLHKQVUFYME-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)", "smiles": "OC(=O)CCC1N=CNC1=O"}, {"compound_id": 3202562, "pref_name": "L-CICHORIC ACID", "inchikey": "YDDGKXBLOXEEMN-IABMMNSOSA-N", "inchi": "InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1", "smiles": "OC(=O)[C@H](OC(=O)/C=C/c1cc(O)c(O)cc1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1)C(=O)O"}, {"compound_id": 3228677, "pref_name": "P-CYANOPHENYL TRANS-4-PENTYLCYCLOHEXANECARBOXYLATE", "inchikey": "JRNQQLWJXYJSRU-JCNLHEQBSA-N", "inchi": "InChI=1/C19H25NO2/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h8-9,12-13,15,17H,2-7,10-11H2,1H3", "smiles": "N#CC1=CC=C(OC(=O)C2CCC(CCCCC)CC2)C=C1"}, {"compound_id": 3221800, "pref_name": "ENPROSTIL", "inchikey": "PTOJVMZPWPAXER-IYVQAKMESA-N", "inchi": "InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3/b14-13-/t2?,17-,19+,20+,22+/m1/s1", "smiles": "COC(=O)CC[CH]=[C]=[CH]C[C@H]1[C@H](C=C/[C@@H](O)COc2ccccc2)[C@@H](O)CC1=O"}, {"compound_id": 3429921, "pref_name": "N-(6-METHOXYBENZO[D]THIAZOL-2-YL)-4-(3-METHYLTHIOUREIDO)BENZENESULFONAMIDE ", "inchikey": "SDWBPGWVVHEGIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O3S3/c1-17-15(24)18-10-3-6-12(7-4-10)26(21,22)20-16-19-13-8-5-11(23-2)9-14(13)25-16/h3-9H,1-2H3,(H,19,20)(H2,17,18,24)", "smiles": "CNC(=S)Nc1ccc(cc1)S(=O)(=O)Nc2nc3ccc(OC)cc3s2"}, {"compound_id": 3439345, "pref_name": "METHYL 2-(5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-1H-1,2,3-TRIAZOL-1-YL)ACETATE", "inchikey": "VPJFVFQGNDZMEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl3N3O2/c1-25-15(24)9-23-17(10-2-4-11(18)5-3-10)16(21-22-23)13-7-6-12(19)8-14(13)20/h2-8H,9H2,1H3", "smiles": "COC(=O)Cn1nnc(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3"}, {"compound_id": 3214700, "pref_name": "C12-LAS", "inchikey": "FQWWBDRIEVYQEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O3S/c1-3-5-7-8-9-11-16(10-6-4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCCCCC)CCCC"}, {"compound_id": 3241283, "pref_name": "3-[[1-(2-AMINOETHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]METHYL]TETRAHYDRO-2H-PYRAN-2-ONE", "inchikey": "LKRSUEODZDWQAF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H19N3O2/c12-3-5-14-6-4-13-10(14)8-9-2-1-7-16-11(9)15/h9H,1-8,12H2", "smiles": "O=C1OCCCC1CC2=NCCN2CCN"}, {"compound_id": 3433410, "pref_name": "ISOPROPYL 3-(4-(((6-CHLOROPYRIDIN-3-YL)METHYL)(ETHYL)AMINO)-3-METHYL-5-NITRO-2,3-DIHYDROPYRIMIDIN-1(6H)-YL)PROPANOATE ", "inchikey": "VOYRDMQCVVHIEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN5O4/c1-5-24(11-15-6-7-17(20)21-10-15)19-16(25(27)28)12-23(13-22(19)4)9-8-18(26)29-14(2)3/h6-7,10,14H,5,8-9,11-13H2,1-4H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCC(=O)OC(C)C)CN2C)[N+](=O)[O-]"}, {"compound_id": 3245106, "pref_name": "2,2',4'-TRICHLOROACETOPHENONE", "inchikey": "VYWPPRLJNVHPEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2", "smiles": "ClCC(=O)c1ccc(Cl)cc1Cl"}, {"compound_id": 3207967, "pref_name": "C.I. ACID ORANGE 7", "inchikey": "CQPFMGBJSMSXLP-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,17H,(H,20,21,22)/b18-16+", "smiles": "[Na+].[O-]S(=O)(=O)c1ccc(NN=C2C(=O)C=Cc3ccccc23)cc1"}, {"compound_id": 3445185, "pref_name": "6-(3-(TERT-BUTYLAMINO)-2-HYDROXYPROPYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "PPQSUKKBPJMTLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O3S2/c1-13(2,3)14-6-8(16)7-15-11(17)9-10(12(15)18)20-5-4-19-9/h8,14,16H,4-7H2,1-3H3", "smiles": "CC(C)(C)NCC(O)CN1C(=O)C2=C(SCCS2)C1=O"}, {"compound_id": 3247433, "pref_name": "4-METHYLCYCLOHEXYL BUTYRATE", "inchikey": "QKCCZGILHFUAHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-4-11(12)13-10-7-5-9(2)6-8-10/h9-10H,3-8H2,1-2H3/t9-,10-", "smiles": "CCCC(=O)OC1CCC(C)CC1"}, {"compound_id": 3227159, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-ETHOXY-4-METHYL-", "inchikey": "NKRISXMDKXBVRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3", "smiles": "CCOc1cc2c(cc1)c(C)cc(=O)o2"}, {"compound_id": 2128495, "pref_name": "TOCOTRIENOL", "inchikey": "GJJVAFUKOBZPCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2cc(O)ccc2O1"}, {"compound_id": 3445469, "pref_name": "CONESSIMINE", "inchikey": "PHYSDIZFXRPRAH-ALCLCTQTSA-N", "inchi": "InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(25(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-24-15/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1", "smiles": "C[C@@H]1NC[C@]23CC[C@H]4[C@@H](CC=C5C[C@H](CC[C@]45C)N(C)C)[C@@H]2CC[C@H]13"}, {"compound_id": 3256034, "pref_name": "N-(3,3-DIPHENYLPROPYL)PYRIDIN-4-AMINE MONOHYDROCHLORIDE", "inchikey": "WQIROGKYJDPOFW-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N2.ClH/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)13-16-22-19-11-14-21-15-12-19;/h1-12,14-15,20H,13,16H2,(H,21,22);1H", "smiles": "Cl.N=1C=CC(=CC1)NCCC(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3449958, "pref_name": "3-(4''-CHLOROPHENYL)-5-(4'-METHOXYPHENYL)-ISOXAZOLE", "inchikey": "RKJMFQXQWFNZIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNO2/c1-19-14-8-4-12(5-9-14)16-10-15(18-20-16)11-2-6-13(17)7-3-11/h2-10H,1H3", "smiles": "COc1ccc(cc1)c2onc(c2)c3ccc(Cl)cc3"}, {"compound_id": 3248702, "pref_name": "DIPHENYL ISOPHTHALATE", "inchikey": "FHESUNXRPBHDQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O4/c21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18/h1-14H", "smiles": "C1=CC=C(C=C1)OC(=O)C2=CC(=CC=C2)C(=O)OC3=CC=CC=C3"}, {"compound_id": 3193913, "pref_name": "BUTANE, 1-(2-METHYLPROPOXY)-", "inchikey": "VDHBXQMYKGNZRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-4-5-6-9-7-8(2)3/h8H,4-7H2,1-3H3", "smiles": "CCCCOCC(C)C"}, {"compound_id": 3241515, "pref_name": "TALNIFLUMATE", "inchikey": "ANMLJLFWUCQGKZ-HXUWFJFHSA-N", "inchi": "InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26)/t20-/m1/s1", "smiles": "O=C1O[C@H](OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21"}, {"compound_id": 3459214, "pref_name": "ETHYL 3-AMINO-5-HYDROXY-1-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)-1H-PYRROLE-2-CARBOXYLATE", "inchikey": "CYTAVVKZAPFOBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O4/c1-3-24-16(23)14-11(17)8-13(21)20(14)19-9(2)18-12-7-5-4-6-10(12)15(19)22/h4-8,21H,3,17H2,1-2H3", "smiles": "CCOC(=O)c1c(N)cc(O)n1N2C(=Nc3ccccc3C2=O)C"}, {"compound_id": 3455224, "pref_name": "4-AMINO-3-(THIOPHEN-2-YL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "KLQXTJFVYRRYOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4S2/c7-10-5(8-9-6(10)11)4-2-1-3-12-4/h1-3H,7H2,(H,9,11)", "smiles": "NN1C(=S)NN=C1c2cccs2"}, {"compound_id": 3252453, "pref_name": "BENZENE, 1-CHLORO-2,4-DIMETHOXY-5-NITRO-", "inchikey": "MEIDXJUMYYOXHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO4/c1-13-7-4-8(14-2)6(10(11)12)3-5(7)9/h3-4H,1-2H3", "smiles": "COc1cc(OC)c(Cl)cc1[N+](=O)[O-]"}, {"compound_id": 2321473, "pref_name": "FENTICONAZOLE", "inchikey": "ZCJYUTQZBAIHBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1"}, {"compound_id": 3231254, "pref_name": "1,4-DIAZABICYCLO[2.2.2]OCTANE", "inchikey": "IMNIMPAHZVJRPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2", "smiles": "C1CN2CCN1CC2"}, {"compound_id": 2320363, "pref_name": "QUINUPRISTIN", "inchikey": "WTHRRGMBUAHGNI-LCYNINFDSA-N", "inchi": "InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37-,38+,39+,40+,43-,44+,45+/m1/s1", "smiles": "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O"}, {"compound_id": 2323697, "pref_name": "DESIDUSTAT", "inchikey": "IKRKQQLJYBAPQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O6/c19-12(20)7-17-15(22)13-14(21)10-3-1-2-4-11(10)18(16(13)23)24-8-9-5-6-9/h1-4,9,21H,5-8H2,(H,17,22)(H,19,20)", "smiles": "O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O"}, {"compound_id": 3224737, "pref_name": "1H,2H,3H,4H,9H-PYRIDO[3,4]INDOL-6-OL", "inchikey": "HASNCBJLQYTILW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O/c14-7-1-2-10-9(5-7)8-3-4-12-6-11(8)13-10/h1-2,5,12-14H,3-4,6H2", "smiles": "c1cc2c(cc1O)c1CCNCc1[nH]2"}, {"compound_id": 3261821, "pref_name": "DEXETOZOLINE", "inchikey": "ZCKKHYXUQFTBIK-XPSMFNQNSA-N", "inchi": "InChI=1S/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3/b10-9-/t13-/m0/s1", "smiles": "CCOC(=O)/C=C/1S[C@H](N2CCCCC2)C(=O)N1C"}, {"compound_id": 3240148, "pref_name": "3,3-DIMETHYLHEXANE", "inchikey": "KUMXLFIBWFCMOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3", "smiles": "CCCC(C)(C)CC"}, {"compound_id": 3427742, "pref_name": "5-BUTYL-2-(4-NITRO-PHENYL)-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "RXYHGDMFKBIBOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N8O3/c1-2-3-8-24-29-33(20-13-15-21(16-14-20)34(36)37)26(35)32(24)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25-27-30-31-28-25/h4-7,9-16H,2-3,8,17H2,1H3,(H,27,28,30,31)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3448395, "pref_name": "DIETHYL 2,2'-(2-((DIMETHYLAMINO)METHYL)PROPANE-1,3-DIYL)BIS(SULFANEDIYL)DIACETATE OXALATE", "inchikey": "MIDVYECVYJQOLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H27NO4S2.C2H2O4/c1-5-18-13(16)10-20-8-12(7-15(3)4)9-21-11-14(17)19-6-2;3-1(4)2(5)6/h12H,5-11H2,1-4H3;(H,3,4)(H,5,6)", "smiles": "CCOC(=O)CSCC(CSCC(=O)OCC)CN(C)C.OC(=O)C(=O)O"}, {"compound_id": 2321862, "pref_name": "QUERCETIN-3'-O-PHOSPHATE", "inchikey": "UWJBYNLLMAPJMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11O10P/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H2,21,22,23)", "smiles": "O=c1c(O)c(-c2ccc(O)c(OP(=O)(O)O)c2)oc2cc(O)cc(O)c12"}, {"compound_id": 3232296, "pref_name": "ACETAMIDE, N-(4-FLUOROPHENYL)-2-HYDROXY-N-(1-METHYLETHYL)-", "inchikey": "RISGISSUGUGJMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14FNO2/c1-8(2)13(11(15)7-14)10-5-3-9(12)4-6-10/h3-6,8,14H,7H2,1-2H3", "smiles": "CC(C)N(C(=O)CO)c1ccc(F)cc1"}, {"compound_id": 3445527, "pref_name": "(Z)-3-(4-BROMOBENZYL)-5-((4-CHLORO-2-(PIPERIDIN-1-YL)THIAZOL-5-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "ZLXNOCUOJWJHOP-GDNBJRDFSA-N", "inchi": "InChI=1S/C19H17BrClN3O2S2/c20-13-6-4-12(5-7-13)11-24-17(25)15(28-19(24)26)10-14-16(21)22-18(27-14)23-8-2-1-3-9-23/h4-7,10H,1-3,8-9,11H2/b15-10-", "smiles": "Clc1nc(sc1\\C=C\\2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)N4CCCCC4"}, {"compound_id": 3443227, "pref_name": "1-CYCLOPROPYL-7-(3-ETHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "NXUUXNTZQRHRFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3/c1-2-12-10-21(8-7-20-12)14-5-6-15-17(9-14)22(13-3-4-13)11-16(18(15)23)19(24)25/h5-6,9,11-13,20H,2-4,7-8,10H2,1H3,(H,24,25)", "smiles": "CCC1CN(CCN1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O"}, {"compound_id": 3459655, "pref_name": "4-(4-NITROPHENYL)-6-(3,4,5-TRIMETHOXYPHENYL)-5,6-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "CZLIKDJPMAGOLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O6/c1-26-16-8-12(9-17(27-2)18(16)28-3)15-10-14(20-19(23)21-15)11-4-6-13(7-5-11)22(24)25/h4-9,15H,10H2,1-3H3,(H,21,23)", "smiles": "COc1cc(cc(OC)c1OC)C2CC(=NC(=O)N2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3240807, "pref_name": "NITRIC ACID SILVER(1+) SALT (1:1)", "inchikey": "SQGYOTSLMSWVJD-UHFFFAOYSA-N", "inchi": "InChI=1S/Ag.NO3/c;2-1(3)4/q+1;-1", "smiles": "[Ag+].[O-][N+]([O-])=O"}, {"compound_id": 3194168, "pref_name": "4-(TRICHLOROMETHYL)PYRIDINE", "inchikey": "JYQFHKYYTOIWOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl3N/c7-6(8,9)5-1-3-10-4-2-5/h1-4H", "smiles": "ClC(Cl)(Cl)c1ccncc1"}, {"compound_id": 3216408, "pref_name": "2-BUTANONE, 1-HYDROXY-, ACETATE", "inchikey": "LHGWJCBYBIICPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-3-6(8)4-9-5(2)7/h3-4H2,1-2H3", "smiles": "CCC(=O)COC(=O)C"}, {"compound_id": 2318919, "pref_name": "DEUCRAVACITINIB", "inchikey": "BZZKEPGENYLQSC-FIBGUPNXSA-N", "inchi": "InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)/i1D3", "smiles": "[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC"}, {"compound_id": 3219047, "pref_name": "2-(DODECYLSULPHINYL)ETHANOL", "inchikey": "MFWFLYVQFMEYJO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17(16)14-12-15/h15H,2-14H2,1H3", "smiles": "O=S(CCO)CCCCCCCCCCCC"}, {"compound_id": 3243139, "pref_name": "TENILAPINE", "inchikey": "RVQVUMIXBGFJLZ-SWGQDTFXSA-N", "inchi": "InChI=1S/C17H16N4S2/c1-20-4-6-21(7-5-20)17-15-10-22-8-13(15)12(2-3-18)14-9-23-11-16(14)19-17/h2,8-11H,4-7H2,1H3/b12-2+", "smiles": "CN1CCN(CC1)C2=Nc3cscc3C(=C/C#N)/c4cscc24"}, {"compound_id": 3229962, "pref_name": "METHYL 2-BROMOHEXANOATE", "inchikey": "YGLPDRIMFIXNBI-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3/t6-/m0/s1", "smiles": "CCCCC(Br)C(=O)OC"}, {"compound_id": 3434311, "pref_name": "(E/Z)-13-(2-(P-TOLYLOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "KHTOYAJASYCOPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35NO5/c1-20-14-16-22(17-15-20)29-19-24(27)30-25-21-11-8-6-4-2-3-5-7-9-13-23(26)28-18-10-12-21/h14-17H,2-13,18-19H2,1H3", "smiles": "Cc1ccc(OCC(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2)cc1"}, {"compound_id": 3444042, "pref_name": "HEXANOYL ACETAL SODIUM SULFITE", "inchikey": "ADMQBOGJUJLIOE-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H16O5S.Na/c1-2-3-4-5-7(9)6-8(10)14(11,12)13;/h8,10H,2-6H2,1H3,(H,11,12,13);/q;+1/p-1", "smiles": "[Na+].CCCCCC(=O)CC(O)S(=O)(=O)[O-]"}, {"compound_id": 3436165, "pref_name": "2-(4-CHLOROPHENYL)-6-(PIPERAZIN-1-YLMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "FBZWEXLWZMHUMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN2O2/c21-16-4-2-15(3-5-16)20-12-18(24)17-11-14(1-6-19(17)25-20)13-23-9-7-22-8-10-23/h1-6,11-12,22H,7-10,13H2", "smiles": "Clc1ccc(cc1)C2=CC(=O)c3cc(CN4CCNCC4)ccc3O2"}, {"compound_id": 3239858, "pref_name": "2-ANTHRACENESULFONIC ACID, 1-AMINO-9,10-DIHYDRO-4-[(4-METHOXYPHENYL)AMINO]-9,10-DIOXO-", "inchikey": "MURCBJRRFKMCAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O6S/c1-29-12-8-6-11(7-9-12)23-15-10-16(30(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)", "smiles": "COc1ccc(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)O)cc1"}, {"compound_id": 3454314, "pref_name": "9-METHOXY-1-(METHYLTHIO)-3,9-DIOXONONAN-2-AMINIUM CHLORIDE", "inchikey": "KFCUPBJBXVAZNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO3S.ClH/c1-15-11(14)7-5-3-4-6-10(13)9(12)8-16-2;/h9H,3-8,12H2,1-2H3;1H", "smiles": "Cl.COC(=O)CCCCCC(=O)C(N)CSC"}, {"compound_id": 3453797, "pref_name": "N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)-N'-(P-TOLYLOXY)FORMIMIDAMIDE", "inchikey": "XOZJGCPGZPXEAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N2O/c1-3-4-15-16(18)9-13(10-17(15)19)20-11-21-22-14-7-5-12(2)6-8-14/h1,5-11H,4H2,2H3,(H,20,21)", "smiles": "Cc1ccc(O\\N=C\\Nc2cc(Cl)c(CC#C)c(Cl)c2)cc1"}, {"compound_id": 3217489, "pref_name": "17\u00df-HYDROXYANDROST-4-EN-3-ONE UNDECENOATE", "inchikey": "UKXTYROVWMZNKE-CNQKSJKFSA-N", "inchi": "InChI=1/C30H46O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h11-12,21,24-27H,4-10,13-20H2,1-3H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C=CCCCCCCCC"}, {"compound_id": 3453769, "pref_name": "2-(ISOBUTYLTHIO)PYRIMIDIN-4-YL METHANESULFONATE", "inchikey": "MPFJDKXLSFRYIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3S2/c1-7(2)6-15-9-10-5-4-8(11-9)14-16(3,12)13/h4-5,7H,6H2,1-3H3", "smiles": "CC(C)CSc1nccc(OS(=O)(=O)C)n1"}, {"compound_id": 3200949, "pref_name": "5,7-DIMETHOXY-2H-CHROMEN-2-ONE", "inchikey": "NXJCRELRQHZBQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3", "smiles": "COc1cc2c(ccc(=O)o2)c(OC)c1"}, {"compound_id": 3435653, "pref_name": "N-(3-OXO-3-(PYRROLIDIN-1-YL)PROP-1-EN-2-YL)ACETAMIDE", "inchikey": "NXUOLCCZGFFVKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O2/c1-7(10-8(2)12)9(13)11-5-3-4-6-11/h1,3-6H2,2H3,(H,10,12)", "smiles": "CC(=O)NC(=C)C(=O)N1CCCC1"}, {"compound_id": 3208686, "pref_name": "ACETYLCODEINE", "inchikey": "MFXFQKMUCYHPFQ-BKRJIHRRSA-N", "inchi": "InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1", "smiles": "O=C(O[C@H]2C=C/[C@H]5[C@@H]4N(CC[C@@]51c3c(O[C@H]12)c(OC)ccc3C4)C)C"}, {"compound_id": 3211030, "pref_name": "PHENYLENEBISMETHYLENE BISMETHACRYLATE", "inchikey": "PSKGPIXYJDYNDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O4/c1-11(2)15(17)19-9-13-7-5-6-8-14(13)10-20-16(18)12(3)4/h5-8H,1,3,9-10H2,2,4H3", "smiles": "CC(=C)C(=O)OCc1ccccc1COC(=O)C(C)=C"}, {"compound_id": 3443532, "pref_name": "4-METHOXYBENZOIC ACID ETHYL ESTER", "inchikey": "FHUODBDRWMIBQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1ccc(OC)cc1"}, {"compound_id": 3243962, "pref_name": "EICOSANE", "inchikey": "CBFCDTFDPHXCNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3194123, "pref_name": "2-FLUORO-4-METHYLANILINE", "inchikey": "ZQEXBVHABAJPHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8FN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3", "smiles": "Cc1ccc(N)c(F)c1"}, {"compound_id": 3244707, "pref_name": "22BETA-HYDROXYCHOLESTEROL", "inchikey": "RZPAXNJLEKLXNO-QUOSNDFLSA-N", "inchi": "InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1", "smiles": "CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3431831, "pref_name": "COENZYME Q1", "inchikey": "SOECUQMRSRVZQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3", "smiles": "COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C"}, {"compound_id": 3213475, "pref_name": "DI C18 ESTERQUATS", "inchikey": "YPUGKNWISUYKGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H88NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(48)50-41-37-45(35-39-46,36-40-47)38-42-51-44(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46-47H,3-42H2,1-2H3/q+1", "smiles": "OCC[N+](CCOC(CCCCCCCCCCCCCCCCC)=O)(CCOC(CCCCCCCCCCCCCCCCC)=O)CCO"}, {"compound_id": 3210020, "pref_name": "VINCORINE", "inchikey": "LEWDAIUYDSBFND-FEPZMWHTSA-N", "smiles": "C/C=C1/CN2CC[C@@]34[C@@]2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C4C=C(C=C5)OC)C"}, {"compound_id": 3235710, "pref_name": "OXISURAN", "inchikey": "DSWLRNLRVBAVFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2S/c1-12(11)6-8(10)7-4-2-3-5-9-7/h2-5H,6H2,1H3", "smiles": "C[S](=O)CC(=O)c1ccccn1"}, {"compound_id": 3235408, "pref_name": "TETRASODIUM 4-HYDROXY-5-[[4-[[[[5-HYDROXY-6-[(2-METHOXY-5-SULPHONATOPHENYL)AZO]-7-SULPHONATO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-5-METHOXY-O-TOLYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "AKXPFNSOBXKUND-UHFFFAOYSA-J", "inchi": "InChI=1/C36H30N6O17S4.4Na/c1-17-8-26(31(59-3)16-25(17)39-41-28-14-22(61(49,50)51)10-19-11-23(62(52,53)54)15-29(43)33(19)28)38-36(45)37-20-4-6-24-18(9-20)12-32(63(55,56)57)34(35(24)44)42-40-27-13-21(60(46,47)48)5-7-30(27)58-2;;;;/h4-16,43-44H,1-3H3,(H2,37,38,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC(=CC=C3OC)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])NC4=CC(=C(N=NC=5C=C(C=C6C=C(C=C(O)C56)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C4OC)C"}, {"compound_id": 3256517, "pref_name": "4-HYDROXYHEXANAL", "inchikey": "JYTUBIHWMKQZRB-ONEGZZNKSA-N", "inchi": "InChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/b4-3+", "smiles": "[H]C(C=O)=C([H])C(O)CC"}, {"compound_id": 3245015, "pref_name": "ACETAMIDE, N-(2-HYDROXY-5-NITROPHENYL)-", "inchikey": "GFHYFPARONGSCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O4/c1-5(11)9-7-4-6(10(13)14)2-3-8(7)12/h2-4,12H,1H3,(H,9,11)", "smiles": "CC(=O)Nc1c(O)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3240254, "pref_name": "6-AMINO-5-[[2-[(DECYLAMINO)SULPHONYL]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "BRIXFSJPRLWHBH-UHFFFAOYSA-N", "inchi": "InChI=1/C26H34N4O6S2/c1-2-3-4-5-6-7-8-11-16-28-37(32,33)24-13-10-9-12-22(24)29-30-26-21(27)15-14-19-17-20(38(34,35)36)18-23(31)25(19)26/h9-10,12-15,17-18,28,31H,2-8,11,16,27H2,1H3,(H,34,35,36)", "smiles": "O=S(=O)(O)C1=CC(O)=C2C(C=CC(N)=C2N=NC=3C=CC=CC3S(=O)(=O)NCCCCCCCCCC)=C1"}, {"compound_id": 3233019, "pref_name": "(5A,6\u00df)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORPHINAN-3,6-DIOL", "inchikey": "BQJCRHHNABKAKU-NOSXKOESSA-N", "inchi": "InChI=1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3", "smiles": "CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@H]4O)c35"}, {"compound_id": 3212646, "pref_name": "N-DESMETHYL VENLAFAXINE", "inchikey": "MKAFOJAJJMUXLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3", "smiles": "CNCC(c1ccc(OC)cc1)C1(O)CCCCC1"}, {"compound_id": 3206694, "pref_name": "GUANOSINE 2',3',5'-TRIBENZOATE", "inchikey": "WZRBAVDJTYIQBI-VBHAUSMQSA-N", "inchi": "InChI=1/C31H25N5O8/c32-31-34-25-22(26(37)35-31)33-17-36(25)27-24(44-30(40)20-14-8-3-9-15-20)23(43-29(39)19-12-6-2-7-13-19)21(42-27)16-41-28(38)18-10-4-1-5-11-18/h1-15,17,21,23-24,27H,16H2,(H3,32,34,35,37)", "smiles": "O=C(OCC1OC(N2C=NC=3C(=O)NC(=NC32)N)C(OC(=O)C=4C=CC=CC4)C1OC(=O)C=5C=CC=CC5)C=6C=CC=CC6"}, {"compound_id": 3207100, "pref_name": "6-FLUORO-1,2,3,4-TETRAHYDRO-2-METHYLQUINOLINE", "inchikey": "BDCCXYVTXRUGAN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12FN/c1-7-2-3-8-6-9(11)4-5-10(8)12-7/h4-7,12H,2-3H2,1H3", "smiles": "FC1=CC=C2NC(C)CCC2=C1"}, {"compound_id": 3213247, "pref_name": "POTASSIUM 2-ETHYLHEXANOATE", "inchikey": "ZUFQCVZBBNZMKD-UHFFFAOYSA-M", "smiles": "[K+].CCCCC(CC)C([O-])=O"}, {"compound_id": 3434369, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(FURAN-2-YL)-8-NITRO-5-(4-(TRIFLUOROMETHOXY)PHENYL)-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "FLGDTKFXGLLODL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18ClF3N6O4/c27-20-8-3-16(12-33-20)13-34-9-10-35-23(17-4-6-18(7-5-17)40-26(28,29)30)25(14-31,15-32)21(19-2-1-11-39-19)22(24(34)35)36(37)38/h1-8,11-12,21,23H,9-10,13H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4ccc(OC(F)(F)F)cc4)C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3258476, "pref_name": "3,5-DIMETHYLHEX-3-EN-1-YNE", "inchikey": "HMVBQEAJQVQOTI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12/c1-5-8(4)6-7(2)3/h1,6-7H,2-4H3", "smiles": "C#CC(=CC(C)C)C"}, {"compound_id": 3208817, "pref_name": "PROPANENITRILE, 3-BROMO-", "inchikey": "CQZIEDXCLQOOEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2", "smiles": "BrCCC#N"}, {"compound_id": 3454851, "pref_name": "3-CHLORO-N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "KQHDRUZPSBDCMM-OBGWFSINSA-N", "inchi": "InChI=1S/C15H11Cl2N3S/c1-20-14(10-5-7-11(16)8-6-10)19-15(21-20)18-13-4-2-3-12(17)9-13/h2-9H,1H3/b18-15+", "smiles": "CN1S\\C(=N\\c2cccc(Cl)c2)\\N=C1c3ccc(Cl)cc3"}, {"compound_id": 3429288, "pref_name": "4-(BENZYLIDENEAMINO)PHENOL", "inchikey": "BVTLIIQDQAUXOI-GXDHUFHOSA-N", "inchi": "InChI=1S/C13H11NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-10,15H/b14-10+", "smiles": "Oc1ccc(cc1)\\N=C\\c2ccccc2"}, {"compound_id": 3427613, "pref_name": "N-[2-(3-CHLORO-PHENYL)-4-(4-PHENYL-PIPERIDIN-1-YL)-BUTYL]-N-METHYL-BENZENESULFONAMIDE ", "inchikey": "BALBRXHVFNIXBS-AREMUKBSSA-N", "inchi": "InChI=1S/C28H33ClN2O2S/c1-30(34(32,33)28-13-6-3-7-14-28)22-26(25-11-8-12-27(29)21-25)17-20-31-18-15-24(16-19-31)23-9-4-2-5-10-23/h2-14,21,24,26H,15-20,22H2,1H3/t26-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC(CC1)c2ccccc2)c3cccc(Cl)c3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3451512, "pref_name": "4-CHLOROPHENYL 2-(1-BENZOFURAN-2-YL)QUINOLINE-4-CARBOXYLATE", "inchikey": "MUOILEKPDCQKDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14ClNO3/c25-16-9-11-17(12-10-16)28-24(27)19-14-21(26-20-7-3-2-6-18(19)20)23-13-15-5-1-4-8-22(15)29-23/h1-14H", "smiles": "Clc1ccc(OC(=O)c2cc(nc3ccccc23)c4oc5ccccc5c4)cc1"}, {"compound_id": 3211563, "pref_name": "3-METHYL-2,4-HEXADIEN", "inchikey": "KOXWOWPVSGRFCZ-YDFGWWAZSA-N", "inchi": "InChI=1S/C7H12/c1-4-6-7(3)5-2/h4-6H,1-3H3/b6-4+,7-5+", "smiles": "CC=CC(C)=CC"}, {"compound_id": 3215776, "pref_name": "4-BROMOPHENYL 4-BROMOOCTANOATE", "inchikey": "UFISTEPBTFEPSU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18Br2O2/c1-2-3-4-11(15)7-10-14(17)18-13-8-5-12(16)6-9-13/h5-6,8-9,11H,2-4,7,10H2,1H3", "smiles": "O=C(OC1=CC=C(Br)C=C1)CCC(Br)CCCC"}, {"compound_id": 3250043, "pref_name": "4-MERCAPTO-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)BUTAN-2-ONE", "inchikey": "DOQZSHAHBHVWFG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22OS/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h11,15H,5-8H2,1-4H3", "smiles": "O=C(C)CC(S)C1=C(C)CCCC1(C)C"}, {"compound_id": 3231408, "pref_name": "METHYL 5-OXODECENOATE", "inchikey": "LZZLATQXZPEVKD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O3/c1-3-4-5-7-10(12)8-6-9-11(13)14-2/h6,9H,3-5,7-8H2,1-2H3", "smiles": "O=C(OC)C=CCC(=O)CCCCC"}, {"compound_id": 3198130, "pref_name": "IPSDIENOL", "inchikey": "NHMKYUHMPXBMFI-SNVBAGLBSA-N", "smiles": "CC(C)=C[C@@H](O)CC(=C)C=C"}, {"compound_id": 3449416, "pref_name": "METHYL 2-(2-((2-(CYCLOHEXYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "OMRWOPGGPFCPNT-NBVRZTHBSA-N", "inchi": "InChI=1S/C23H26F3N3O4/c1-31-14-18(21(30)32-2)17-11-7-6-8-15(17)13-33-20-12-19(23(24,25)26)28-22(29-20)27-16-9-4-3-5-10-16/h6-8,11-12,14,16H,3-5,9-10,13H2,1-2H3,(H,27,28,29)/b18-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(NC3CCCCC3)n2)C(F)(F)F"}, {"compound_id": 3257545, "pref_name": "2-METHYLENEHEPTAN-1-AL", "inchikey": "LDGVIXYITWDQFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c1-3-4-5-6-8(2)7-9/h7H,2-6H2,1H3", "smiles": "CCCCCC(=C)C=O"}, {"compound_id": 3440982, "pref_name": "4,6-DIBROMO-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "ORRNTENYTHCFSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Br2N4O/c1-12-4-9(17-11(18-12)16-5-15)7-2-6(13)3-8(14)10(7)19-12/h2-3,9H,4H2,1H3,(H2,16,17,18)", "smiles": "CC12CC(N\\C(=N\\C#N)\\N1)c3cc(Br)cc(Br)c3O2"}, {"compound_id": 3455058, "pref_name": "(1R,2S,3S,4R,5R,6R,7S,9S)-4-(ACETYLOXY)-7-(BENZOYLOXY)-2,3-DIHYDROXY-2,6,10,10-TETRAMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-YL BENZOATE", "inchikey": "RDXSWFVBIRMSGY-ZHBBPFAKSA-N", "inchi": "InChI=1S/C31H36O9/c1-18(32)37-23-24(33)30(5,36)31-17-21(28(2,3)40-31)16-22(38-26(34)19-12-8-6-9-13-19)29(31,4)25(23)39-27(35)20-14-10-7-11-15-20/h6-15,21-25,33,36H,16-17H2,1-5H3/t21?,22-,23+,24-,25-,29+,30-,31+/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c5ccccc5)C(C)(C)O3"}, {"compound_id": 3200352, "pref_name": "BENZOIC ACID, 3,4,5-TRIHYDROXY-, ETHYL ESTER", "inchikey": "VFPFQHQNJCMNBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3", "smiles": "CCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3443386, "pref_name": "(S)-1-(7-ETHOXY-2,3-DIHYDRO-1H-PYRROLO[1,2-A]INDOL-9-YL)PROPAN-2-AMINE", "inchikey": "QCPKALQXQKTTQB-NSHDSACASA-N", "inchi": "InChI=1S/C16H22N2O/c1-3-19-12-6-7-16-14(10-12)13(9-11(2)17)15-5-4-8-18(15)16/h6-7,10-11H,3-5,8-9,17H2,1-2H3/t11-/m0/s1", "smiles": "CCOc1ccc2c(c1)c(C[C@H](C)N)c3CCCn23"}, {"compound_id": 3258864, "pref_name": "2-(2-HYDROXYETHOXY)ETHYL HYDROGEN PHTHALATE", "inchikey": "LXGWAXWYTXWSOT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O6/c13-5-6-17-7-8-18-12(16)10-4-2-1-3-9(10)11(14)15/h1-4,13H,5-8H2,(H,14,15)", "smiles": "O=C(O)C=1C=CC=CC1C(=O)OCCOCCO"}, {"compound_id": 3193656, "pref_name": "N,N-DIETHYL-N-METHYL-2-[(1-OXO-2-PROPENYL)OXY]ETHANAMINIUM", "inchikey": "HAQFTESTCOJJLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20NO2/c1-5-10(12)13-9-8-11(4,6-2)7-3/h5H,1,6-9H2,2-4H3/q+1", "smiles": "COS(=O)(=O)[O-].CC[N+](C)(CC)CCOC(=O)C=C"}, {"compound_id": 3261004, "pref_name": "4-[[2-[[2,5-DIMETHOXY-4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-1,3-DIOXOBUTYL]AMINO]-5-METHOXY-2-METHYLBENZENESULPHONIC ACID, SODIUM SALT", "inchikey": "PFHABTXROYOMKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N3O14S3/c1-12-8-14(16(36-3)10-19(12)41(30,31)32)23-22(27)21(13(2)26)25-24-15-9-18(38-5)20(11-17(15)37-4)40(28,29)7-6-39-42(33,34)35/h8-11,21H,6-7H2,1-5H3,(H,23,27)(H,30,31,32)(H,33,34,35)", "smiles": "[Na+].[Na+].COc1cc(c(C)cc1NC(=O)C(N=Nc2cc(OC)c(cc2OC)[S](=O)(=O)CCO[S]([O-])(=O)=O)C(C)=O)[S]([O-])(=O)=O"}, {"compound_id": 3244308, "pref_name": "TETRAISONONANOIC ACID, TETRAESTER WITH 2,2-BIS[[3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPOXY]METHYL]PROPANE-1,3-DIOL TETRAKIS(2-ETHYLHEXANOATE)", "inchikey": "LUNNGCNXIJXZDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C83H152O18/c1-17-25-45-69(21-5)77(88)98-61-82(62-99-78(89)70(22-6)46-26-18-2,59-96-75(86)51-39-31-35-43-67(13)14)55-92-53-81(57-94-73(84)49-37-29-33-41-65(9)10,58-95-74(85)50-38-30-34-42-66(11)12)54-93-56-83(63-100-79(90)71(23-7)47-27-19-3,64-101-80(91)72(24-8)48-28-20-4)60-97-76(87)52-40-32-36-44-68(15)16/h65-72H,17-64H2,1-16H3", "smiles": "CCCCC(CC)C(=O)OCC(COCC(COCC(COC(=O)CCCCCC(C)C)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)C(CC)CCCC"}, {"compound_id": 3222271, "pref_name": "CROTOCIN", "inchikey": "LAQCZBYXNRANFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O5/c1-5-6-14(20)23-12-8-13-19(9-21-19)18(12,4)17(3)11(22-13)7-10(2)15-16(17)24-15/h5-7,11-13,15-16H,8-9H2,1-4H3", "smiles": "CC=CC(=O)OC1CC2OC3C=C(C)C4OC4C3(C)C1(C)C21CO1"}, {"compound_id": 3444949, "pref_name": "(E)-1-(5-CHLORO-2-HYDROXYPHENYL)-3-(3-CHLOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "ZIQVOGGFHZSARK-GQCTYLIASA-N", "inchi": "InChI=1S/C15H10Cl2O2/c16-11-3-1-2-10(8-11)4-6-14(18)13-9-12(17)5-7-15(13)19/h1-9,19H/b6-4+", "smiles": "Oc1ccc(Cl)cc1C(=O)\\C=C\\c2cccc(Cl)c2"}, {"compound_id": 3431556, "pref_name": "4-CHLORO-2-(4-CHLOROPHENYLCARBAMOYL)PHENYL OCTYLCARBAMATE ", "inchikey": "MALCFRIGLCRDKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26Cl2N2O3/c1-2-3-4-5-6-7-14-25-22(28)29-20-13-10-17(24)15-19(20)21(27)26-18-11-8-16(23)9-12-18/h8-13,15H,2-7,14H2,1H3,(H,25,28)(H,26,27)", "smiles": "CCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3237392, "pref_name": "5,9-PENTADECADIEN-2-ONE, 6,10,14-TRIMETHYL-", "inchikey": "MCLZEUMAJZAYEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h11,13,15H,6-10,12,14H2,1-5H3/b16-11+,17-13+", "smiles": "CC(C)CCCC(=CCCC(=CCCC(=O)C)C)C"}, {"compound_id": 3454346, "pref_name": "2-CHLORO-N-(2,2-DIMETHYLBENZO[D][1,3]DIOXOL-4-YL)NICOTINAMIDE", "inchikey": "GGLXTZQJGFGMRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2O3/c1-15(2)20-11-7-3-6-10(12(11)21-15)18-14(19)9-5-4-8-17-13(9)16/h3-8H,1-2H3,(H,18,19)", "smiles": "CC1(C)Oc2cccc(NC(=O)c3cccnc3Cl)c2O1"}, {"compound_id": 3201969, "pref_name": "(2E,4E)-2,4-DECADIEN-1-OL", "inchikey": "NUBWFSDCZULDCI-BLHCBFLLSA-N", "inchi": "InChI=1/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-9,11H,2-5,10H2,1H3", "smiles": "OCC=CC=CCCCCC"}, {"compound_id": 3434718, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-1-(4-NITROPHENYL)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "VDLDQEOPWCHLMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN5O4S/c1-12(2)24-21(29)20(15-6-9-16(10-7-15)28(31)32)27(17-8-5-13(3)18(23)11-17)22(30)19-14(4)33-26-25-19/h5-12,20H,1-4H3,(H,24,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3196947, "pref_name": "2-AMINO-5-NITROPHENOL", "inchikey": "DOPJTDJKZNWLRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2", "smiles": "Nc1ccc(cc1O)[N+]([O-])=O"}, {"compound_id": 3219290, "pref_name": "2-ETHOXY-2-OXOETHYL 3,5-DIBROMO-4-[[4-(DIETHYLAMINO)-2-[(4-METHOXY-1,4-DIOXOBUTYL)AMINO]PHENYL]AZO]BENZOATE", "inchikey": "PLDUXHBACDKFBK-UHFFFAOYSA-N", "inchi": "InChI=1/C26H30Br2N4O7/c1-5-32(6-2)17-8-9-20(21(14-17)29-22(33)10-11-23(34)37-4)30-31-25-18(27)12-16(13-19(25)28)26(36)39-15-24(35)38-7-3/h8-9,12-14H,5-7,10-11,15H2,1-4H3,(H,29,33)", "smiles": "O=C(OCC(=O)OCC)C1=CC(Br)=C(N=NC2=CC=C(C=C2NC(=O)CCC(=O)OC)N(CC)CC)C(Br)=C1"}, {"compound_id": 3199053, "pref_name": "4-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)-2-BUTENENITRILE", "inchikey": "ZGHAFKNVPNLOPO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17N/c1-10-7-8-11(12(10,2)3)6-4-5-9-13/h4-5,7,11H,6,8H2,1-3H3", "smiles": "N#CC=CCC1CC=C(C)C1(C)C"}, {"compound_id": 2127369, "pref_name": "MILNACIPRAN", "inchikey": "GJJFMKBJSRMPLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3", "smiles": "CCN(CC)C(=O)C1(c2ccccc2)CC1CN"}, {"compound_id": 3448426, "pref_name": "1-(4-CHLOROBENZYL)-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "CMDSKXIMJZDXSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3/c1-10-7-14-15(8-11(10)2)20(16(18)19-14)9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3,(H2,18,19)", "smiles": "Cc1cc2nc(N)n(Cc3ccc(Cl)cc3)c2cc1C"}, {"compound_id": 2124066, "pref_name": "FURAZOLIDONE", "inchikey": "PLHJDBGFXBMTGZ-WEVVVXLNSA-N", "inchi": "InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+", "smiles": "O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1"}, {"compound_id": 3434433, "pref_name": "CARABRYL 3-PHENYLPROPANOATE", "inchikey": "IADOWUOJXWNJJH-XHMZRGASSA-N", "inchi": "InChI=1S/C24H30O4/c1-15(27-22(25)12-10-17-7-5-4-6-8-17)9-11-19-20-13-18-16(2)23(26)28-21(18)14-24(19,20)3/h4-8,15,18-21H,2,9-14H2,1,3H3/t15?,18-,19?,20+,21-,24-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)CCc4ccccc4"}, {"compound_id": 3457672, "pref_name": "1-(2,6-BIS(4-BROMOPHENYL)-3-METHYLPIPERIDIN-4-YLIDENE)-2-(BENZOTHIAZOL-2-YL)HYDRAZINE", "inchikey": "LPYGEVVDKMRJEY-MWAVMZGNSA-N", "inchi": "InChI=1S/C25H22Br2N4S/c1-15-21(30-31-25-29-20-4-2-3-5-23(20)32-25)14-22(16-6-10-18(26)11-7-16)28-24(15)17-8-12-19(27)13-9-17/h2-13,15,22,24,28H,14H2,1H3,(H,29,31)/b30-21+", "smiles": "CC1C(NC(C/C/1=N\\Nc2nc3ccccc3s2)c4ccc(Br)cc4)c5ccc(Br)cc5"}, {"compound_id": 3226345, "pref_name": "QUINOLINE-7-SULPHONIC ACID", "inchikey": "FBNVOSBSLQPUBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7NO3S/c11-14(12,13)8-4-3-7-2-1-5-10-9(7)6-8/h1-6H,(H,11,12,13)", "smiles": "O=S(=O)(O)C1=CC=C2C=CC=NC2=C1"}, {"compound_id": 3436514, "pref_name": "4,5-DIMETHYL-1-(3',5'-DIMETHOXYPHENYL)-2-(P-FLUOROPHENYL)-1H-IMIDAZOLE", "inchikey": "WXDUKAQCYIWWCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19FN2O2/c1-12-13(2)22(16-9-17(23-3)11-18(10-16)24-4)19(21-12)14-5-7-15(20)8-6-14/h5-11H,1-4H3", "smiles": "COc1cc(OC)cc(c1)n2c(C)c(C)nc2c3ccc(F)cc3"}, {"compound_id": 3219036, "pref_name": "DIOLEYLAMINE", "inchikey": "JTQQDDNCCLCMER-CLFAGFIQSA-N", "inchi": "InChI=1/C36H71N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3", "smiles": "C(=CCCCCCCCCNCCCCCCCCC=CCCCCCCCC)CCCCCCCC"}, {"compound_id": 3447017, "pref_name": "N-ALLYL-2,2-DICHLORO-N-PROPYLACETAMIDE", "inchikey": "OJUXZSJOJZIWDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3,7H,1,4-6H2,2H3", "smiles": "CCCN(CC=C)C(=O)C(Cl)Cl"}, {"compound_id": 3203359, "pref_name": "4-[FORMYL(6-METHOXYQUINOLIN-8-YL)AMINO]PENTANOIC ACID", "inchikey": "HWLCTPIUUFQVEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O4/c1-11(5-6-15(20)21)18(10-19)14-9-13(22-2)8-12-4-3-7-17-16(12)14/h3-4,7-11H,5-6H2,1-2H3,(H,20,21)", "smiles": "COC1=CC2=CC=CN=C2C(=C1)N(C=O)C(C)CCC(O)=O"}, {"compound_id": 3451130, "pref_name": "3-ACRIDIN-9-YLMETHYL-5-ACRIDIN-9-YLMETHYLENETHIAZOLIDINE-2,4-DIONE", "inchikey": "YLTHBUOWGZRLRE-RHANQZHGSA-N", "inchi": "InChI=1S/C31H19N3O2S/c35-30-29(17-23-19-9-1-5-13-25(19)32-26-14-6-2-10-20(23)26)37-31(36)34(30)18-24-21-11-3-7-15-27(21)33-28-16-8-4-12-22(24)28/h1-17H,18H2/b29-17-", "smiles": "O=C1S\\C(=C/c2c3ccccc3nc4ccccc24)\\C(=O)N1Cc5c6ccccc6nc7ccccc57"}, {"compound_id": 3449983, "pref_name": "4-(4-TERT-BUTYLPHENOXY)-N-((4,5-DIMETHOXY-2-METHYL-3,6-DIOXOCYCLOHEXA-1,4-DIENYL)METHYL)-N-ETHYLBENZAMIDE", "inchikey": "RPZDWFVWCRKWPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33NO6/c1-8-30(17-23-18(2)24(31)26(34-6)27(35-7)25(23)32)28(33)19-9-13-21(14-10-19)36-22-15-11-20(12-16-22)29(3,4)5/h9-16H,8,17H2,1-7H3", "smiles": "CCN(CC1=C(C)C(=O)C(=C(OC)C1=O)OC)C(=O)c2ccc(Oc3ccc(cc3)C(C)(C)C)cc2"}, {"compound_id": 3229517, "pref_name": "DIPOTASSIUM 4-[(3-OXOBENZO[B]THIEN-2(3H)-YLIDENE)METHYL]BENZENE-1,3-DISULPHONATE", "inchikey": "AIBIVZAIWJQMFK-UHFFFAOYSA-L", "inchi": "InChI=1/C15H10O7S3.2K/c16-15-11-3-1-2-4-12(11)23-13(15)7-9-5-6-10(24(17,18)19)8-14(9)25(20,21)22;;/h1-8H,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2", "smiles": "[K+].[K+].O=C1C(SC=2C=CC=CC12)=CC3=CC=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3449934, "pref_name": "1-ETHYL-4-(ISOPROPYLCARBAMOYL)-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "IVHZDWWCVASGEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3O4S/c1-5-13-6-8(9(14)11-7(2)3)10(12-13)17-18(4,15)16/h6-7H,5H2,1-4H3,(H,11,14)", "smiles": "CCn1cc(C(=O)NC(C)C)c(OS(=O)(=O)C)n1"}, {"compound_id": 3195162, "pref_name": "ETHANEPEROXOIC ACID, PHENOXY-, 1,1,3,3-TETRAMETHYLBUTYL ESTER", "inchikey": "WQXWDMWCSZQRFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O4/c1-15(2,3)12-16(4,5)20-19-14(17)11-18-13-9-7-6-8-10-13/h6-10H,11-12H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)OOC(=O)COc1ccccc1"}, {"compound_id": 3233047, "pref_name": "NIFLUMIC ACID MET 37 -468", "inchikey": "NRJOBWDZJWYAFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F3N4O6/c21-20(22,23)11-3-1-4-12(9-11)26-17-13(5-2-8-24-17)18(32)27-14(6-7-15(28)29)19(33)25-10-16(30)31/h1-5,8-9,14H,6-7,10H2,(H,24,26)(H,25,33)(H,27,32)(H,28,29)(H,30,31)", "smiles": "FC(F)(c1cc(Nc2ncccc2C(NC(CCC(O)=O)C(NCC(O)=O)=O)=O)ccc1)F"}, {"compound_id": 3437925, "pref_name": "N-(2-METHOXY-4-NITROPHENYLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "WIBDNFIDRNBQRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O4S/c1-6(14)11-10(18)12-8-4-3-7(13(15)16)5-9(8)17-2/h3-5H,1-2H3,(H2,11,12,14,18)", "smiles": "COc1cc(ccc1NC(=S)NC(=O)C)[N+](=O)[O-]"}, {"compound_id": 3216239, "pref_name": "ETHYL 2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-ENE-1-CARBOXYLATE", "inchikey": "ZJFLUTUHAQHFCA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,10H,5,7H2,1-4H3", "smiles": "O=C(OCC)C1C(=CC(=O)CC1(C)C)C"}, {"compound_id": 3452277, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-5,6,9A,11A-TETRAMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXYLIC ACID ADAMANTAN-2-YLAMIDE", "inchikey": "CXSKLBFNIHHPIT-XUBRQLBSSA-N", "inchi": "InChI=1S/C31H46N2O2/c1-17-26(34)8-10-31(3)24-7-9-30(2)23(22(24)16-33(4)28(17)31)5-6-25(30)29(35)32-27-20-12-18-11-19(14-20)15-21(27)13-18/h18-25,27H,5-16H2,1-4H3,(H,32,35)/t18?,19?,20?,21?,22-,23-,24-,25+,27?,30-,31+/m0/s1", "smiles": "CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC4C5CC6CC(CC4C6)C5)[C@@]3(C)CC[C@@H]2[C@@]7(C)CCC(=O)C(=C17)C"}, {"compound_id": 3242664, "pref_name": "HYDROXYBUTYL METHACRYLATE", "inchikey": "QNMHRRCVEGQTPS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c1-4-5-7(9)11-8(10)6(2)3/h7,9H,2,4-5H2,1,3H3", "smiles": "O=C(OC(O)CCC)C(=C)C"}, {"compound_id": 3257202, "pref_name": "PYRIDIN-2-AMINE 1-OXIDE MONOHYDROCHLORIDE", "inchikey": "GZENQWSEJOBOAF-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6N2O.ClH/c6-5-3-1-2-4-7(5)8;/h1-4H,6H2;1H", "smiles": "Cl.[O-][N+]=1C=CC=CC1N"}, {"compound_id": 3429094, "pref_name": "5,6-DIMETHOXY-2-(4-(1-(PIPERIDIN-1-YL)ETHYL)PHENOXY)-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "UUCAJFDACITQCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO4/c1-16(25-11-5-4-6-12-25)17-7-9-19(10-8-17)29-23-14-18-13-21(27-2)22(28-3)15-20(18)24(23)26/h7-10,13,15-16,23H,4-6,11-12,14H2,1-3H3", "smiles": "COc1cc2CC(Oc3ccc(cc3)C(C)N4CCCCC4)C(=O)c2cc1OC"}, {"compound_id": 3440895, "pref_name": "SILVER THIOSULFATE", "inchikey": "BLZGNFOLSIAOSQ-UHFFFAOYSA-L", "inchi": "InChI=1S/2Ag.H2O3S2/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "[Ag+].[Ag+].[O-]S(=O)(=S)[O-]"}, {"compound_id": 3428307, "pref_name": "2-PHENETHYLNAPHTHALEN-1-OL ", "inchikey": "AWIJHZIZSALXDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O/c19-18-16(11-10-14-6-2-1-3-7-14)13-12-15-8-4-5-9-17(15)18/h1-9,12-13,19H,10-11H2", "smiles": "Oc1c(CCc2ccccc2)ccc3ccccc13"}, {"compound_id": 3458987, "pref_name": "3-(4-CYCLOHEXYLPHENYL)-2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "YKSVTDRPPKKFOZ-KEKNWZKVSA-N", "inchi": "InChI=1S/C26H38N2O4S/c1-17(2)22(33)23(29)28-26(14-6-7-15-26)25(32)27-21(24(30)31)16-18-10-12-20(13-11-18)19-8-4-3-5-9-19/h10-13,17,19,21-22,33H,3-9,14-16H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t21?,22-/m0/s1", "smiles": "CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)C3CCCCC3)C(=O)O"}, {"compound_id": 3222378, "pref_name": "OCTAHYDRO-2,5-METHANO-2H-INDENO[1,2-B]OXIRENOL", "inchikey": "HUXLEEUBQNQIPG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c11-10-2-1-5(4-10)6-3-7-9(12-7)8(6)10/h5-9,11H,1-4H2", "smiles": "OC12CCC(C1)C3CC4OC4C32"}, {"compound_id": 3195461, "pref_name": "3,5-DICHLORO-2-METHOXYPHENOL", "inchikey": "YFKQRZRAQLZDAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O2/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3,10H,1H3", "smiles": "COc1c(Cl)cc(Cl)cc1O"}, {"compound_id": 3227508, "pref_name": "1,1'-[BUT-2-YNE-1,4-DIYLBIS(OXY)]BISPROPAN-2-OL", "inchikey": "JBTLOLAWFPERSC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O4/c1-9(11)7-13-5-3-4-6-14-8-10(2)12/h9-12H,5-8H2,1-2H3", "smiles": "OC(C)COCC#CCOCC(O)C"}, {"compound_id": 3446707, "pref_name": "NIMONOLIDE", "inchikey": "OUESNEMMACERNL-SWEXMHJNSA-N", "inchi": "InChI=1S/C28H36O8/c1-13(29)34-22-20(32)21-24(2,3)17(30)8-9-25(21,4)16-7-10-26(5)15(14-11-19(31)35-23(14)33)12-18-28(26,36-18)27(16,22)6/h8-9,11,15-16,18-22,31-32H,7,10,12H2,1-6H3/t15-,16+,18-,19?,20+,21-,22+,25+,26-,27-,28-/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]45[C@]13C)C6=CC(O)OC6=O"}, {"compound_id": 3259877, "pref_name": "METHYL PERFLUOROOCTANOATE", "inchikey": "XOCNYZFAMHDXJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3F15O2/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3", "smiles": "COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3438430, "pref_name": "3-NITROIMIDAZO[1,2-A]PYRIDINE-2-CARBONITRILE", "inchikey": "XIWFKVQGQKMCLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N4O2/c9-5-6-8(12(13)14)11-4-2-1-3-7(11)10-6/h1-4H", "smiles": "[O-][N+](=O)c1c(nc2ccccn12)C#N"}, {"compound_id": 3229998, "pref_name": "SODIUM 1-AMINO-4-[[(AMINOSULPHONYL)-4-METHYLPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "DLHUBHGUFOJHRR-UHFFFAOYSA-M", "inchi": "InChI=1/C21H17N3O7S2.Na/c1-10-6-7-13(15(8-10)32(23,27)28)24-14-9-16(33(29,30)31)19(22)18-17(14)20(25)11-4-2-3-5-12(11)21(18)26;/h2-9,24H,22H2,1H3,(H2,23,27,28)(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(C=C4S(=O)(=O)N)C"}, {"compound_id": 3205045, "pref_name": "ISOPROPYL PENTADECANOATE", "inchikey": "KPHRUIGNOVAUSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)20-17(2)3/h17H,4-16H2,1-3H3", "smiles": "CCCCCCCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3444787, "pref_name": "T(3)-ISOPROPYL-R(2),C(6)-DI-2'-FURANYLPIPERIDIN-4-ONE", "inchikey": "XIXSLSKDEUAKGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO3/c1-10(2)15-12(18)9-11(13-5-3-7-19-13)17-16(15)14-6-4-8-20-14/h3-8,10-11,15-17H,9H2,1-2H3", "smiles": "CC(C)C1C(NC(CC1=O)c2occc2)c3occc3"}, {"compound_id": 3427926, "pref_name": "N-HYDROXY-4-(4-(PHENYLSULFONAMIDO)PHENYL)BUTANAMIDE ", "inchikey": "KJRQLODJJCERFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O4S/c19-16(17-20)8-4-5-13-9-11-14(12-10-13)18-23(21,22)15-6-2-1-3-7-15/h1-3,6-7,9-12,18,20H,4-5,8H2,(H,17,19)", "smiles": "ONC(=O)CCCc1ccc(NS(=O)(=O)c2ccccc2)cc1"}, {"compound_id": 3223787, "pref_name": "(P-NITROPHENYL)THIOUREA", "inchikey": "BLYAANPIHFKKMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O2S/c8-7(13)9-5-1-3-6(4-2-5)10(11)12/h1-4H,(H3,8,9,13)", "smiles": "NC(=S)Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3261925, "pref_name": "DL-4-CHLORO-2-(ALPHA-METHYLBENZYL)PHENOL", "inchikey": "FOIOLHANQROKIC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13ClO/c1-10(11-5-3-2-4-6-11)13-9-12(15)7-8-14(13)16/h2-10,16H,1H3", "smiles": "ClC1=CC=C(O)C(=C1)C(C=2C=CC=CC2)C"}, {"compound_id": 3222297, "pref_name": "5-AMINO-2-CHLOROBENZOIC ACID 1-ALLYLOXYCARBONYL-1-METHYL-ETHYL ESTER", "inchikey": "RGPKEFLHWNRAPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClNO4/c1-4-7-19-13(18)14(2,3)20-12(17)10-8-9(16)5-6-11(10)15/h4-6,8H,1,7,16H2,2-3H3", "smiles": "CC(C)(OC(=O)c1cc(N)ccc1Cl)C(=O)OCC=C"}, {"compound_id": 3226462, "pref_name": "4,7-OCTADIENOIC ACID, ETHYL ESTER", "inchikey": "LNOWXPKCCJROHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,6-7H,1,4-5,8-9H2,2H3/b7-6+", "smiles": "CCOC(=O)CC/C=C/CC=C"}, {"compound_id": 3202648, "pref_name": "5,6,7,8,9,10,11,12-OCTAHYDROCYCLODECA(B)PYRIDINE", "inchikey": "BHNLTTSWHMADPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N/c1-2-4-6-10-13-12(8-5-3-1)9-7-11-14-13/h7,9,11H,1-6,8,10H2", "smiles": "C1CCCCc2c(CCC1)cccn2"}, {"compound_id": 3250337, "pref_name": "2-METHOXY-ESTRADIOL-17BETA 3-GLUCURONIDE", "inchikey": "LLCPFVIBUZJITJ-GVEMAFOVSA-N", "inchi": "InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3217338, "pref_name": "(R*,S*)-(\u00b1)-A-[1-(DIMETHYLAMINO)ETHYL]BENZYL ALCOHOL", "inchikey": "FMCGSUUBYTWNDP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3", "smiles": "CC(C(O)c1ccccc1)N(C)C"}, {"compound_id": 2318968, "pref_name": "KOSN-1724", "inchikey": "JAYGOFBXDFAXBW-CYEKYUJNSA-N", "inchi": "InChI=1S/C27H39NO6/c1-16-9-8-10-17(2)25(31)20(5)26(32)27(6,7)23(29)15-24(30)33-22(12-11-16)18(3)13-21-14-19(4)34-28-21/h8,10-11,13-14,17,20,22-23,25,29,31H,9,12,15H2,1-7H3/b10-8-,16-11-,18-13+/t17-,20+,22-,23-,25-/m0/s1", "smiles": "C/C1=C/C[C@@H](/C(C)=C/c2cc(C)on2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\\C1"}, {"compound_id": 3226045, "pref_name": "2-[5-[[2-(ACETOXY)ETHYL]SULPHONYL]-2-METHOXYPHENYL]-2,4-DIHYDRO-5-METHYL-4-[(2-NITROPHENYL)AZO]-3H-PYRAZOL-3-ONE", "inchikey": "SRCABEWMQJCWJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H21N5O8S/c1-13-20(23-22-16-6-4-5-7-17(16)26(29)30)21(28)25(24-13)18-12-15(8-9-19(18)33-3)35(31,32)11-10-34-14(2)27/h4-9,12,20H,10-11H2,1-3H3", "smiles": "O=C(OCCS(=O)(=O)C1=CC=C(OC)C(=C1)N2N=C(C)C(N=NC=3C=CC=CC3[N+](=O)[O-])C2=O)C"}, {"compound_id": 3248097, "pref_name": "CALCIUM 2-CHLORO-5-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(3-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE", "inchikey": "UBBVWJHXZPOXOJ-UHFFFAOYSA-L", "inchi": "InChI=1/C16H13ClN4O7S2.Ca/c1-9-15(19-18-10-5-6-13(17)14(7-10)30(26,27)28)16(22)21(20-9)11-3-2-4-12(8-11)29(23,24)25;/h2-8,15H,1H3,(H,23,24,25)(H,26,27,28);/q;+2/p-2", "smiles": "[Ca+2].O=C1N(N=C(C)C1N=NC2=CC=C(Cl)C(=C2)S(=O)(=O)[O-])C3=CC=CC(=C3)S(=O)(=O)[O-]"}, {"compound_id": 3442566, "pref_name": "N-(4-CHLOROBENZYL)-N-METHYL-1-(QUINOLIN-8-YL)METHANAMINE", "inchikey": "KVSKIFCBGKYPFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClN2/c1-21(12-14-7-9-17(19)10-8-14)13-16-5-2-4-15-6-3-11-20-18(15)16/h2-11H,12-13H2,1H3", "smiles": "CN(Cc1ccc(Cl)cc1)Cc2cccc3cccnc23"}, {"compound_id": 3248105, "pref_name": "2-[6-(BENZYLOXY)-3-OXO-3H-XANTHEN-9-YL]BENZOIC ACID", "inchikey": "MZBJPNYKPATCQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18O5/c28-18-10-12-22-24(14-18)32-25-15-19(31-16-17-6-2-1-3-7-17)11-13-23(25)26(22)20-8-4-5-9-21(20)27(29)30/h1-15H,16H2,(H,29,30)", "smiles": "c1ccc(cc1)COc1ccc2c(c1)oc1cc(=O)ccc1c2c1ccccc1C(=O)O"}, {"compound_id": 3451057, "pref_name": "(1R,2R,6S,7S,9S,10R,11S,12R,13R,15R)-2,6,9,11,15-PENTAHYDROXY-7,10-DIMETHYL-3-METHYLIDENE-13-(PHENYLHYDRAZIDO)-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "DWSOMUNWEFUVBY-ATDPKXTFSA-N", "inchi": "InChI=1S/C32H39N3O10/c1-17(2)29(41)24(43-23(38)20-12-9-15-33-20)31(35-34-22(37)19-10-7-6-8-11-19)25(4)16-28(40)26(29,5)32(42,45-31)30(44-28)21(36)18(3)13-14-27(25,30)39/h6-12,15,17,21,24,33,35-36,39-42H,3,13-14,16H2,1-2,4-5H3,(H,34,37)/t21-,24-,25+,26+,27+,28+,29-,30-,31+,32-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(NNC(=O)c4ccccc4)O[C@]5(O)[C@@]1(C)[C@]6(O)C[C@@]3(C)[C@@]7(O)CCC(=C)[C@@H](O)[C@]57O6"}, {"compound_id": 3247524, "pref_name": "OXALINAST", "inchikey": "DHMOBVVEHRKNIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO4/c16-10-6-8-3-1-2-7-4-5-9(12(10)11(7)8)15-13(17)14(18)19/h4-5,8H,1-3,6H2,(H,15,17)(H,18,19)", "smiles": "OC(=O)C(=O)Nc1ccc2CCCC3CC(=O)c1c23"}, {"compound_id": 3434452, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 2-MESITYLACETATE", "inchikey": "ZVWLMJCJGFYKRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31NO4/c1-16-6-7-18(3)23(14-16)25-26(28(29-27(25)32)10-8-21(30)9-11-28)33-24(31)15-22-19(4)12-17(2)13-20(22)5/h6-7,12-14H,8-11,15H2,1-5H3,(H,29,32)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)Cc3c(C)cc(C)cc3C)C4(CCC(=O)CC4)NC2=O"}, {"compound_id": 3232367, "pref_name": "ETHYL 2-FORMYLPENT-4-EN-1-OATE", "inchikey": "YUPFMQXKQATEPA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O3/c1-3-5-7(6-9)8(10)11-4-2/h3,6-7H,1,4-5H2,2H3", "smiles": "O=CC(C(=O)OCC)CC=C"}, {"compound_id": 3217869, "pref_name": "2,3-QUINOXALINEDIAMINE, N,N'-DIETHYL-", "inchikey": "UYTGGRJPWFSBEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4/c1-3-13-11-12(14-4-2)16-10-8-6-5-7-9(10)15-11/h5-8H,3-4H2,1-2H3,(H,13,15)(H,14,16)", "smiles": "CCNc1c(NCC)nc2ccccc2n1"}, {"compound_id": 3202647, "pref_name": "DICYCLOHEXYLDITHIOPHOSPHINIC ACID", "inchikey": "TYWAKIKWTGMYJY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23PS2/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2,(H,14,15)", "smiles": "SP(=S)(C1CCCCC1)C2CCCCC2"}, {"compound_id": 3444897, "pref_name": "[1-(3-NITRO-BENZENESULFONYL)-PIPERIDIN-4-YL]-DIPHENYL-METHANOL", "inchikey": "NQSCOOJRNZUYKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O5S/c27-24(19-8-3-1-4-9-19,20-10-5-2-6-11-20)21-14-16-25(17-15-21)32(30,31)23-13-7-12-22(18-23)26(28)29/h1-13,18,21,27H,14-17H2", "smiles": "OC(C1CCN(CC1)S(=O)(=O)c2cccc(c2)[N+](=O)[O-])(c3ccccc3)c4ccccc4"}, {"compound_id": 2128167, "pref_name": "SELUMETINIB SULFATE", "inchikey": "GRKFGZYYYYISDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrClFN4O3.H2O4S/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19;1-5(2,3)4/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26);(H2,1,2,3,4)", "smiles": "Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21.O=S(=O)(O)O"}, {"compound_id": 3449026, "pref_name": "1-BENZYL-3-((2,4-DICHLOROPHENYL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "IYPKGDZAEJAWFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19Cl2NO2/c20-14-8-9-15(17(21)11-14)18(23)16-7-4-10-22(19(16)24)12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18,23H,4,7,10,12H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccc(Cl)cc3Cl"}, {"compound_id": 3220432, "pref_name": "1,3,2-DIOXAPHOSPHORINANE, 2,2'-[BUTYLIDENEBIS[[2-(1,1-DIMETHYLETHYL)-5-METHYL-4,1-PHENYLENE]OXY]]BIS[5,5-DIMETHYL-", "inchikey": "YHFPAJFUHALXOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H56O6P2/c1-14-15-26(27-18-29(33(4,5)6)31(16-24(27)2)41-43-37-20-35(10,11)21-38-43)28-19-30(34(7,8)9)32(17-25(28)3)42-44-39-22-36(12,13)23-40-44/h16-19,26H,14-15,20-23H2,1-13H3", "smiles": "CCCC(c1cc(c(OP2OCC(C)(C)CO2)cc1C)C(C)(C)C)c1cc(c(OP2OCC(C)(C)CO2)cc1C)C(C)(C)C"}, {"compound_id": 3442372, "pref_name": "O,O-DIMETHYL(2,3-DICHLOROPHENOXYACETOXY)(THIEN-2-YL)-METHYLPHOSPHONATE ", "inchikey": "WJDBFDKLRSQIHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15Cl2O6PS/c1-20-24(19,21-2)15(12-7-4-8-25-12)23-13(18)9-22-11-6-3-5-10(16)14(11)17/h3-8,15H,9H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(Cl)c1Cl)c2cccs2"}, {"compound_id": 3430048, "pref_name": "HESPERETIN", "inchikey": "AIONOLUJZLIMTK-AWEZNQCLSA-N", "inchi": "InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1", "smiles": "COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 3440618, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-6-(4-METHYLPHENYL)-2-(4-METHOXYPHENYL)-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "VCXDPZJTIFBVFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C63H56F2N6O4S2/c1-38-7-21-46(22-8-38)68-60-58(56(42-13-17-44(64)18-14-42)70(66-60)48-25-29-50(72-3)30-26-48)76-62(68)52-36-40(11-33-54(52)74-5)35-41-12-34-55(75-6)53(37-41)63-69(47-23-9-39(2)10-24-47)61-59(77-63)57(43-15-19-45(65)20-16-43)71(67-61)49-27-31-51(73-4)32-28-49/h7-34,36-37,56-59,62-63H,35H2,1-6H3", "smiles": "COc1ccc(cc1)N2N=C3C(SC(N3c4ccc(C)cc4)c5cc(Cc6ccc(OC)c(c6)C7SC8C(N(N=C8N7c9ccc(C)cc9)c%10ccc(OC)cc%10)c%11ccc(F)cc%11)ccc5OC)C2c%12ccc(F)cc%12"}, {"compound_id": 3233812, "pref_name": "2,6-DIAMINO-5-(\u00df-D-GLUCOPYRANOSYLOXY)-(1H)-PYRIMIDIN-4-ONE", "inchikey": "KGNGTSCIQCLKEH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)", "smiles": "O=C1NC(=NC(N)=C1OC2OC(CO)C(O)C(O)C2O)N"}, {"compound_id": 3195058, "pref_name": "(R)-4-BROMO-ALPHA-METHYLBENZYLAMINE", "inchikey": "SOZMSEPDYJGBEK-ZCFIWIBFSA-N", "inchi": "InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1", "smiles": "CC(N)c1ccc(Br)cc1"}, {"compound_id": 2320483, "pref_name": "BERZOSERTIB", "inchikey": "JZCWLJDSIRUGIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)", "smiles": "CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1"}, {"compound_id": 3196128, "pref_name": "1-METHYL-3-[(1-PHENYLETHYL)PHENYL]INDAN", "inchikey": "AFRNTNXQRVUPKW-UHFFFAOYSA-N", "inchi": "InChI=1/C24H24/c1-17-16-24(22-14-8-6-12-20(17)22)23-15-9-7-13-21(23)18(2)19-10-4-3-5-11-19/h3-15,17-18,24H,16H2,1-2H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2C3C=4C=CC=CC4C(C)C3)C"}, {"compound_id": 3450204, "pref_name": "ETHYL 2-(1,3-DIOXOISOINDOLIN-2-YLOXY)-3-PHENYLPROPANOATE", "inchikey": "QIYYKNNONXCLFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO5/c1-2-24-19(23)16(12-13-8-4-3-5-9-13)25-20-17(21)14-10-6-7-11-15(14)18(20)22/h3-11,16H,2,12H2,1H3", "smiles": "CCOC(=O)C(Cc1ccccc1)ON2C(=O)c3ccccc3C2=O"}, {"compound_id": 3202727, "pref_name": "3-ETHYL-2-[2-[[3-(2-HYDROXY-3-SULPHONATOPROPYL)-5-METHYL-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-5,6-DIMETHYLBENZOTHIAZOLIUM", "inchikey": "KFVFKGQKRJSOCK-UHFFFAOYSA-N", "inchi": "InChI=1/C27H32N2O4S3/c1-6-20(13-26-28(7-2)23-11-18(4)19(5)12-25(23)35-26)14-27-29(15-21(30)16-36(31,32)33)22-10-17(3)8-9-24(22)34-27/h8-14,21,30H,6-7,15-16H2,1-5H3", "smiles": "O=S(=O)([O-])CC(O)CN1C(SC2=CC=C(C=C21)C)=CC(=CC=3SC=4C=C(C(=CC4[N+]3CC)C)C)CC"}, {"compound_id": 3221357, "pref_name": "3~2~-METHYL-1~2~,1~3~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-DECAHYDRO[1~1~,2~1~:2~4~,3~1~-TERPHENYL]-1~4~(1~1~H)-ONE", "inchikey": "QPOHGZYIBCQMNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O/c1-14-4-2-3-5-19(14)17-8-6-15(7-9-17)16-10-12-18(20)13-11-16/h2-5,15-17H,6-13H2,1H3/t15-,17+", "smiles": "CC1=CC=CC=C1C1CCC(CC1)C1CCC(=O)CC1"}, {"compound_id": 3259615, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-HEPTYL-", "inchikey": "ZGOWXOZNUNZPAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h8-15H,2-7H2,1H3", "smiles": "CCCCCCCc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 2132356, "pref_name": "(+)-EPICATECHIN", "inchikey": "PFTAWBLQPZVEMU-ZFWWWQNUSA-N", "inchi": "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1", "smiles": "Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2"}, {"compound_id": 3239744, "pref_name": "3-AMINO-5-METHYLCYCLOHEX-2-EN-1-ONE", "inchikey": "OUTDGRREBULAEH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NO/c1-5-2-6(8)4-7(9)3-5/h4-5H,2-3,8H2,1H3", "smiles": "O=C1C=C(N)CC(C)C1"}, {"compound_id": 3225513, "pref_name": "METHANONE, (2,4-DIHYDROXYPHENYL)(2-HYDROXY-4-METHOXYPHENYL)-", "inchikey": "YLQYOUPUVFQNLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O5/c1-19-9-3-5-11(13(17)7-9)14(18)10-4-2-8(15)6-12(10)16/h2-7,15-17H,1H3", "smiles": "COc1cc(O)c(cc1)C(=O)c1c(O)cc(O)cc1"}, {"compound_id": 3198430, "pref_name": "AMBA", "inchikey": "KFOGGDGNOLZBNY-UHFFFAOYSA-N", "smiles": "CS(=O)(=O)c1ccc(C(O)=O)c(N)c1"}, {"compound_id": 2321925, "pref_name": "REPOTRECTINIB", "inchikey": "FIKPXCOQUIZNHB-WDEREUQCSA-N", "inchi": "InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1", "smiles": "C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1"}, {"compound_id": 3238646, "pref_name": "ZOXAZOLAMINE", "inchikey": "YGCODSQDUUUKIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)", "smiles": "C1=CC2=C(C=C1Cl)N=C(O2)N"}, {"compound_id": 3256467, "pref_name": "1-(BENZYL)-2-METHYLQUINOLINIUM CHLORIDE", "inchikey": "BELVPZCHFHNMFQ-UHFFFAOYSA-M", "inchi": "InChI=1/C17H16N.ClH/c1-14-11-12-16-9-5-6-10-17(16)18(14)13-15-7-3-2-4-8-15;/h2-12H,13H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+]=2C=3C=CC=CC3C=CC2C"}, {"compound_id": 3437043, "pref_name": "7H-3-ETHYL-7-ETHOXY-6-(4-FLUOROPHENYL)-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "DPQAQIIYBVXXPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15FN4OS/c1-3-11-16-17-14-19(11)18-12(13(21-14)20-4-2)9-5-7-10(15)8-6-9/h5-8,13H,3-4H2,1-2H3", "smiles": "CCOC1Sc2nnc(CC)n2N=C1c3ccc(F)cc3"}, {"compound_id": 3203674, "pref_name": "SODIUM 4-[(4-AMINO-9,10-DIHYDRO-3-METHYL-9,10-DIOXO-1-ANTHRYL)AMINO]TOLUENE-2-SULPHONATE", "inchikey": "CELSKHGNWHNXED-UHFFFAOYSA-M", "inchi": "InChI=1/C22H18N2O5S.Na/c1-11-7-8-13(10-17(11)30(27,28)29)24-16-9-12(2)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26;/h3-10,24H,23H2,1-2H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)C)NC4=CC=C(C(=C4)S(=O)(=O)[O-])C"}, {"compound_id": 3455921, "pref_name": "N,N'-(3,3'-(OCTANE-1,8-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "GQNWLGZVGCWAPK-IEPGDLOPSA-N", "inchi": "InChI=1S/C26H34Cl2N10O4/c27-23-9-7-21(17-29-23)19-35-15-13-33(25(35)31-37(39)40)11-5-3-1-2-4-6-12-34-14-16-36(26(34)32-38(41)42)20-22-8-10-24(28)30-18-22/h7-10,17-18H,1-6,11-16,19-20H2/b31-25-,32-26+", "smiles": "[O-][N+](=O)\\N=C/1\\N(CCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3434829, "pref_name": "N-(DIETHYLAMINYLTHIO)-N'-(2,6-DIFLUOROBENZOYL)-N-PHENYLUREA", "inchikey": "XPKIBNPQYJBDOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19F2N3O2S/c1-3-22(4-2)26-23(13-9-6-5-7-10-13)18(25)21-17(24)16-14(19)11-8-12-15(16)20/h5-12H,3-4H2,1-2H3,(H,21,24,25)", "smiles": "CCN(CC)SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccccc2"}, {"compound_id": 3442672, "pref_name": "(E)-1-(4-HYDROXYBENZOFURAN-5-YL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "WYTHYEAIGVSMRF-XBXARRHUSA-N", "inchi": "InChI=1S/C18H14O4/c1-21-13-5-2-12(3-6-13)4-8-16(19)14-7-9-17-15(18(14)20)10-11-22-17/h2-11,20H,1H3/b8-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc3occc3c2O)cc1"}, {"compound_id": 3220154, "pref_name": "3-OXOADIPIC ACID", "inchikey": "RTGHRDFWYQHVFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)", "smiles": "OC(=O)CCC(=O)CC(O)=O"}, {"compound_id": 3197719, "pref_name": "((PERFLUOROTETRADECYL)METHYL)OXIRANE", "inchikey": "WCTXFFMYNHVNSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H5F29O/c18-4(19,1-3-2-47-3)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)46/h3H,1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1"}, {"compound_id": 3194885, "pref_name": "EPOLAMINE", "inchikey": "XBRDBODLCHKXHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2", "smiles": "OCCN1CCCC1"}, {"compound_id": 3202014, "pref_name": "DEXAMISOLE", "inchikey": "HLFSDGLLUJUHTE-JTQLQIEISA-N", "inchi": "InChI=1/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2", "smiles": "C1CN2C[C@H](N=C2S1)c3ccccc3"}, {"compound_id": 2124142, "pref_name": "GUANFACINE HYDROCHLORIDE", "inchikey": "DGFYECXYGUIODH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2N3O.ClH/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13;/h1-3H,4H2,(H4,12,13,14,15);1H", "smiles": "Cl.N=C(N)NC(=O)Cc1c(Cl)cccc1Cl"}, {"compound_id": 3240569, "pref_name": "[DHA7]MC\u2010(H4)YR", "inchikey": "TUAADMHCVHCCPV-UIBXFZKZSA-N", "inchi": "InChI=1S/C51H74N10O13/c1-27(24-28(2)40(74-7)26-33-12-9-8-10-13-33)15-20-36-29(3)43(64)59-38(49(70)71)21-22-41(63)55-31(5)45(66)56-32(6)46(67)60-39(25-34-16-18-35(62)19-17-34)48(69)61-42(50(72)73)30(4)44(65)58-37(47(68)57-36)14-11-23-54-51(52)53/h8-10,12-13,15-16,18,20,24,28-30,32,34-40,42,62H,5,11,14,17,19,21-23,25-26H2,1-4,6-7H3,(H,55,63)(H,56,66)(H,57,68)(H,58,65)(H,59,64)(H,60,67)(H,61,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,27-24+/t28-,29-,30-,32+,34-,35-,36-,37-,38+,39-,40-,42+/m0/s1", "smiles": "O=C(CC[C@@H](NC([C@H]([C@@H](NC([C@@H](NC([C@H]([C@@H](NC([C@H](C[C@]1(C=C[C@@H](CC1)O)[H])N2)=O)C(O)=O)C)=O)CCCNC(N)=N)=O)/C=C/C(C)=C/[C@@H]([C@H](CC3=CC=CC=C3)OC)C)C)=O)C(O)=O)NC(C(N[C@H](C)C2=O)=O)=C"}, {"compound_id": 3455710, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((6-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "JASNSCRXIJTPFV-HZHRSRAPSA-N", "inchi": "InChI=1S/C17H16F3N3O3/c1-21-16(24)15(23-25-2)12-7-4-3-6-11(12)10-26-14-9-5-8-13(22-14)17(18,19)20/h3-9H,10H2,1-2H3,(H,21,24)/b23-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(n2)C(F)(F)F"}, {"compound_id": 3249264, "pref_name": "3,6-BIS(CHLOROMETHYL)TOLUENE", "inchikey": "AUZOUQPAAITHQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4H,5-6H2,1H3", "smiles": "Cc1c(CCl)ccc(CCl)c1"}, {"compound_id": 3428577, "pref_name": "2,3-BIS-(4-HYDROXY-PHENYL)-2-METHYL-PROPIONITRILE ", "inchikey": "GWZQYZICYXDPFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c1-16(11-17,13-4-8-15(19)9-5-13)10-12-2-6-14(18)7-3-12/h2-9,18-19H,10H2,1H3", "smiles": "CC(Cc1ccc(O)cc1)(C#N)c2ccc(O)cc2"}, {"compound_id": 3224594, "pref_name": "4-(2-ETHYL-6-METHYLPHENYL)-2-HYDROXY-5-METHYL-3-MORPHOLINONE", "inchikey": "QPDFDZIXZFNQDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO3/c1-4-11-7-5-6-9(2)12(11)15-10(3)8-18-14(17)13(15)16/h5-7,10,14,17H,4,8H2,1-3H3", "smiles": "CCc1cccc(C)c1N2C(C)COC(O)C2=O"}, {"compound_id": 3245961, "pref_name": "N,N-DINITROSOPENTAMETHYLENETETRAMINE", "inchikey": "MWRWFPQBGSZWNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N6O2/c12-6-10-2-8-1-9(4-10)5-11(3-8)7-13/h1-5H2", "smiles": "O=NN1CN2CN(C1)CN(C2)N=O"}, {"compound_id": 3222336, "pref_name": "F8426-CINNAMIC ACID", "inchikey": "OMOLNTNDQXFKAY-NSCUHMNNSA-N", "smiles": "CC1=NN(C(=O)N1C(F)F)C1=C(F)C=C(Cl)C(C=CC(O)=O)=C1"}, {"compound_id": 3206196, "pref_name": "PENTYL 2-METHYLCROTONATE", "inchikey": "XJWDRSSGOHXOLQ-WEVVVXLNSA-N", "inchi": "InChI=1/C10H18O2/c1-4-6-7-8-12-10(11)9(3)5-2/h5H,4,6-8H2,1-3H3", "smiles": "CCCCCOC(=O)C(=CC)C"}, {"compound_id": 3222071, "pref_name": "4-AMINO-2,3,5,6-TETRAFLUOROBENZONITRILE", "inchikey": "ZFQKTZQBBRHWPC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H2F4N2/c8-3-2(1-12)4(9)6(11)7(13)5(3)10/h13H2", "smiles": "N#CC1=C(F)C(F)=C(N)C(F)=C1F"}, {"compound_id": 3197945, "pref_name": "DIETHYL(2-HYDROXYETHYL)METHYLAMMONIUM CHLORIDE", "inchikey": "JIJBLHYYNVNUFF-UHFFFAOYSA-M", "inchi": "InChI=1/C7H18NO.ClH/c1-4-8(3,5-2)6-7-9;/h9H,4-7H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](C)(CC)CC"}, {"compound_id": 3435578, "pref_name": "N-(4-METHOXYBENZOYL)-N'-[5-(2'-NITROPHENYL)-2-FUROYL]HYDRAZINE", "inchikey": "JBFVXLZORCCKMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O6/c1-27-13-8-6-12(7-9-13)18(23)20-21-19(24)17-11-10-16(28-17)14-4-2-3-5-15(14)22(25)26/h2-11H,1H3,(H,20,23)(H,21,24)", "smiles": "COc1ccc(cc1)C(=O)NNC(=O)c2oc(cc2)c3ccccc3[N+](=O)[O-]"}, {"compound_id": 3202912, "pref_name": "TRICHLOROMETHYL CHLOROFORMATE", "inchikey": "HCUYBXPSSCRKRF-UHFFFAOYSA-N", "inchi": "InChI=1/C2Cl4O2/c3-1(7)8-2(4,5)6", "smiles": "O=C(Cl)OC(Cl)(Cl)Cl"}, {"compound_id": 3455430, "pref_name": "N-METHYL-N-PHENYL-2-(3-PHENYLISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "WGILRTVVXPBFGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3/c1-20(15-10-6-3-7-11-15)17(21)13-22-18-12-16(19-23-18)14-8-4-2-5-9-14/h2-12H,13H2,1H3", "smiles": "CN(C(=O)COc1onc(c1)c2ccccc2)c3ccccc3"}, {"compound_id": 3429458, "pref_name": "EMBELIN", "inchikey": "IRSFLDGTOHBADP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3", "smiles": "CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O"}, {"compound_id": 3243900, "pref_name": "N-((5-(DIMETHYLAMINO)-1-NAPHTHYL)SULPHONYL)-L-HISTIDINE", "inchikey": "DIJBMZDENKBEIQ-HNNXBMFYSA-N", "inchi": "InChI=1S/C18H20N4O4S/c1-22(2)16-7-3-6-14-13(16)5-4-8-17(14)27(25,26)21-15(18(23)24)9-12-10-19-11-20-12/h3-8,10-11,15,21H,9H2,1-2H3,(H,19,20)(H,23,24)/t15-/m0/s1", "smiles": "CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O"}, {"compound_id": 3231342, "pref_name": "N-(2-ETHYLHEXYL)-2-NITROANILINE", "inchikey": "YFGJRQXFOUTWBF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N2O2/c1-3-5-8-12(4-2)11-15-13-9-6-7-10-14(13)16(17)18/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3", "smiles": "O=[N+]([O-])C=1C=CC=CC1NCC(CC)CCCC"}, {"compound_id": 3251656, "pref_name": "1,4-BIS((PERFLUOROHEXYL)ETHYL) SULPHONATOSUCCINATE SODIUM", "inchikey": "ZYSXJSUKIXPQGO-UHFFFAOYSA-M", "inchi": "InChI=1/C20H12F26O7S.Na/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)1-3-52-7(47)5-6(54(49,50)51)8(48)53-4-2-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46;/h6H,1-5H2,(H,49,50,51);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)C(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3201415, "pref_name": "1-(4-HYDROXYPHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "BLLFPKZTBLMEFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-6,12H", "smiles": "Oc1ccc(cc1)N1C(=O)C=CC1=O"}, {"compound_id": 3242252, "pref_name": "N-(2,4-DINITROPHENYL)-L-THREONINE", "inchikey": "PWOCOTZWYFGDMO-YQFNKJDISA-N", "inchi": "InChI=1/C10H11N3O7/c1-5(14)9(10(15)16)11-7-3-2-6(12(17)18)4-8(7)13(19)20/h2-5,9,11,14H,1H3,(H,15,16)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(O)C"}, {"compound_id": 3253874, "pref_name": "DIMETHYL CARBONATE", "inchikey": "IEJIGPNLZYLLBP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3", "smiles": "O=C(OC)OC"}, {"compound_id": 3209396, "pref_name": "2,3,6-TRICHLOROBENZALDEHYDE", "inchikey": "AURSMWWOMOVHBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl3O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H", "smiles": "Clc1ccc(Cl)c(C=O)c1Cl"}, {"compound_id": 3442349, "pref_name": "2,2,2-TRICHLORO-1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(4-CHLORO-2-METHYLPHENOXY)ACETATE", "inchikey": "JSOHKFHOSUAQIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl4O6P/c1-8-6-9(14)4-5-10(8)22-7-11(18)23-12(13(15,16)17)24(19,20-2)21-3/h4-6,12H,7H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1C)C(Cl)(Cl)Cl"}, {"compound_id": 3251420, "pref_name": "3,4,5-TRIMETHOXYBENZOYL ISOTHIOCYANATE", "inchikey": "SRJJUWPSSFADES-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO4S/c1-14-8-4-7(11(13)12-6-17)5-9(15-2)10(8)16-3/h4-5H,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)C(=O)N=C=S"}, {"compound_id": 3431168, "pref_name": "EREMANTHIN", "inchikey": "BWRZDLYJNURUHS-XUXIUFHCSA-N", "inchi": "InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12-,13-,14-/m0/s1", "smiles": "CC1=CC[C@@H]2[C@H](OC(=O)C2=C)[C@@H]3[C@H]1CCC3=C"}, {"compound_id": 3434061, "pref_name": "2-CHLORO-4-ISOPROPYLAMINO-6-(2-TETRAHYDROFURANMETHYLAMINO)-1,3,5-TRIAZINE", "inchikey": "FMWNDWZVAYOBTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18ClN5O/c1-7(2)14-11-16-9(12)15-10(17-11)13-6-8-4-3-5-18-8/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16,17)", "smiles": "CC(C)Nc1nc(Cl)nc(NCC2CCCO2)n1"}, {"compound_id": 3437142, "pref_name": "N-(2,6-DICHLOROPHENYL)-3-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)PROPANAMIDE", "inchikey": "KLJJVVPXGNDKPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N4O2S/c17-11-4-1-5-12(18)14(11)20-13(23)6-8-25-16-22-21-15(24-16)10-3-2-7-19-9-10/h1-5,7,9H,6,8H2,(H,20,23)", "smiles": "Clc1cccc(Cl)c1NC(=O)CCSc2oc(nn2)c3cccnc3"}, {"compound_id": 3231648, "pref_name": "11-HYDROXY-SAXITOXIN", "inchikey": "APHGSNGULAACTG-NQOOYXETSA-N", "inchi": "InChI=1S/C11H18N6O5/c12-7-3-1-5(18)11(20,21)10(3)6(16-8(13)17-10)4(15-7)2-22-9(14)19/h3-6,18,20-21H,1-2H2,(H2,12,15)(H2,14,19)(H3,13,16,17)/t3?,4-,5-,6-,10?/m0/s1", "smiles": "NC(=O)OC[C@@H]1NC(=[NH2+])C3C[C@H](O)[C@@](O)(O)C32NC(=[NH2+])N[C@@H]12"}, {"compound_id": 3195087, "pref_name": "6-(ISOPROPYL)-3-METHYLCYCLOHEX-2-EN-1-YL ACETATE", "inchikey": "NADGBBLSBLDJEH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h7-8,11-12H,5-6H2,1-4H3", "smiles": "O=C(OC1C=C(C)CCC1C(C)C)C"}, {"compound_id": 2318875, "pref_name": "CHLOROXYLENOL", "inchikey": "OSDLLIBGSJNGJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3", "smiles": "Cc1cc(O)cc(C)c1Cl"}, {"compound_id": 3460493, "pref_name": "2-(2-HYDROXYPHENYL)-5,7-DIMETHOXYCHROMAN-4-ONE", "inchikey": "RJARJFKDBZQHSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O5/c1-20-10-7-15(21-2)17-13(19)9-14(22-16(17)8-10)11-5-3-4-6-12(11)18/h3-8,14,18H,9H2,1-2H3", "smiles": "COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccccc3O"}, {"compound_id": 3241397, "pref_name": "TRANS-3,4,4A,5,8,8A-HEXAHYDRO-3,3,6,7-TETRAMETHYL-1H-2-BENZOPYRAN", "inchikey": "RZLXGTKIGFFSMN-RYUDHWBXSA-N", "inchi": "InChI=1S/C13H22O/c1-9-5-11-7-13(3,4)14-8-12(11)6-10(9)2/h11-12H,5-8H2,1-4H3/t11-,12+/m1/s1", "smiles": "CC1=C(C)CC2CC(C)(C)OCC2C1"}, {"compound_id": 3438643, "pref_name": "2-(4-OXO(3H)-1,2,3-BENZOTRIAZIN-3-YL)-N'-(3,4-DIPHENYLTHIAZOL-2(3H)-YLIDENE)ACETOHYDRAZIDE", "inchikey": "XSOVBCFTQOJDDU-SOYKGTTHSA-N", "inchi": "InChI=1S/C24H18N6O2S/c31-22(15-29-23(32)19-13-7-8-14-20(19)25-28-29)26-27-24-30(18-11-5-2-6-12-18)21(16-33-24)17-9-3-1-4-10-17/h1-14,16H,15H2,(H,26,31)/b27-24+", "smiles": "O=C(CN1N=Nc2ccccc2C1=O)N\\N=C/3\\SC=C(N3c4ccccc4)c5ccccc5"}, {"compound_id": 3202457, "pref_name": "SODIUM PHENYLBENZI- MIDAZOLE  SULFONATE", "inchikey": "IGSGLLWINDOSIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22Cl2N4O3/c1-28(23(31)15-8-10-17(24)11-9-15)14-20(30)29-12-3-2-7-19(29)22-26-21(27-32-22)16-5-4-6-18(25)13-16/h4-6,8-11,13,19H,2-3,7,12,14H2,1H3", "smiles": "CN(CC(=O)N1CCCCC1c2onc(n2)c3cccc(Cl)c3)C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3436951, "pref_name": "ETHYL 1-(4-FLUOROPHENYL)-5-PHENYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "MDIUDNOZMJIYGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN2O2/c1-2-23-18(22)16-12-20-21(15-10-8-14(19)9-11-15)17(16)13-6-4-3-5-7-13/h3-12H,2H2,1H3", "smiles": "CCOC(=O)c1cnn(c2ccc(F)cc2)c1c3ccccc3"}, {"compound_id": 3260312, "pref_name": "S-(PROPYL) CHLOROTHIOFORMATE", "inchikey": "FYOPSYJKEHWOBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClOS/c1-2-3-7-4(5)6/h2-3H2,1H3", "smiles": "CCCSC(=O)Cl"}, {"compound_id": 3210263, "pref_name": "4,5-DICHLORO-2-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(3-SULFOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZENESULFONIC ACID", "inchikey": "UOJXCGAWGJWRNV-FMQUCBEESA-N", "inchi": "InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-13-6-11(17)12(18)7-14(13)31(27,28)29)16(23)22(21-8)9-3-2-4-10(5-9)30(24,25)26/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29)/b20-19+", "smiles": "CC1=NN(C(=O)C1N=Nc1cc(Cl)c(Cl)cc1S(O)(=O)=O)c1cccc(c1)S(O)(=O)=O"}, {"compound_id": 3208506, "pref_name": "2,2,4,4-TETRAFLUORO-1,3-DITHIETANE", "inchikey": "MPOCEMBRPHOCMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C2F4S2/c3-1(4)7-2(5,6)8-1", "smiles": "FC1(F)SC(F)(F)S1"}, {"compound_id": 3203775, "pref_name": "HEPTYL 2,4-DICHLOROPHENOXYACETATE", "inchikey": "HZQJGWTYZAWPLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20Cl2O3/c1-2-3-4-5-6-9-19-15(18)11-20-14-8-7-12(16)10-13(14)17/h7-8,10H,2-6,9,11H2,1H3", "smiles": "O=C(OCCCCCCC)COC1=CC=C(Cl)C=C1Cl"}, {"compound_id": 3197623, "pref_name": "(2-((DIAMINOMETHYLIDENE)AMINO)THIAZOL-4-YL)METHYL CARBAMIMIDOTHIOATE", "inchikey": "QUBHCMPAOWIZMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N6S2/c7-4(8)12-6-11-3(2-14-6)1-13-5(9)10/h2H,1H2,(H3,9,10)(H4,7,8,11,12)", "smiles": "NC(N)=Nc1nc(CSC(N)=N)cs1"}, {"compound_id": 2320694, "pref_name": "BALICATIB", "inchikey": "LLCRBOWRJOUJAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)", "smiles": "CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1"}, {"compound_id": 3456666, "pref_name": "1,1,1-TRIFLUORO-3-(2,3,5,6-TETRAFLUOROPHENYLTHIO)PROPAN-2-ONE", "inchikey": "OFYCJDHRNJFBSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3F7OS/c10-3-1-4(11)7(13)8(6(3)12)18-2-5(17)9(14,15)16/h1H,2H2", "smiles": "Fc1cc(F)c(F)c(SCC(=O)C(F)(F)F)c1F"}, {"compound_id": 3231299, "pref_name": "2-ETHYLIDENEDECAN-1-AL", "inchikey": "PGYTZFGVMAOYMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-3-5-6-7-8-9-10-12(4-2)11-13/h4,11H,3,5-10H2,1-2H3", "smiles": "CCCCCCCCC(=C/C)C=O"}, {"compound_id": 3431649, "pref_name": "5-(2-(DIETHYLAMINO)ETHYLAMINO)-6H-IMIDAZO[4,5,1-DE]ACRIDIN-6-ONE", "inchikey": "MKCGFGOLLOOXDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O/c1-3-23(4-2)12-11-21-15-9-10-16-19-18(15)20(25)14-7-5-6-8-17(14)24(19)13-22-16/h5-10,13,21H,3-4,11-12H2,1-2H3", "smiles": "CCN(CC)CCNc1ccc2ncn3c4ccccc4C(=O)c1c23"}, {"compound_id": 3200602, "pref_name": "C14 ALCOHOL, PREDOMINATELY LINEAR 19 EO", "inchikey": "YTWWBZROLRZHDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H106O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-54-17-19-56-21-23-58-25-27-60-29-31-62-33-35-64-37-39-66-41-43-68-45-47-70-49-51-72-52-50-71-48-46-69-44-42-67-40-38-65-36-34-63-32-30-61-28-26-59-24-22-57-20-18-55-16-14-53/h53H,2-52H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3445213, "pref_name": "N'-(2-CHLORO-6-METHOXYQUINOLIN-3-YL)METHYLIDENE-4-HYDROXY-2-METHYL-2H-1,2-BENZOTHIAZINE-3-CARBOHYDRAZIDE1,1-DIOXIDE", "inchikey": "IWGIUBVTKOKARE-FOKLQQMPSA-N", "inchi": "InChI=1S/C21H17ClN4O5S/c1-26-18(19(27)15-5-3-4-6-17(15)32(26,29)30)21(28)25-23-11-13-9-12-10-14(31-2)7-8-16(12)24-20(13)22/h3-11,27H,1-2H3,(H,25,28)/b23-11+", "smiles": "COc1ccc2nc(Cl)c(\\C=N\\NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)cc2c1"}, {"compound_id": 3243366, "pref_name": "6-[2-(P-TOLYL)-1,3-DIOXOLAN-2-YL]PYRIDINE-2-CARBALDEHYDE", "inchikey": "NZHAUOLVIWXXBC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15NO3/c1-12-5-7-13(8-6-12)16(19-9-10-20-16)15-4-2-3-14(11-18)17-15/h2-8,11H,9-10H2,1H3", "smiles": "O=CC=1N=C(C=CC1)C2(OCCO2)C3=CC=C(C=C3)C"}, {"compound_id": 3442750, "pref_name": "5,7-BIS(P-METHOXYLPHENYL)-4,4-DIMETHYL-4,5,6,7-TETRAHYDROPYRIDINO[3,4-D]-1,2,3-THIADIAZOLES", "inchikey": "ZRAXYGBQUWQSFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O2S/c1-21(2)19(14-7-11-16(26-4)12-8-14)22-17(18-20(21)23-24-27-18)13-5-9-15(25-3)10-6-13/h5-12,17,19,22H,1-4H3", "smiles": "COc1ccc(cc1)C2NC(c3ccc(OC)cc3)C(C)(C)c4nnsc24"}, {"compound_id": 3249502, "pref_name": "QUAZODINE", "inchikey": "STAYVYIMUXVGBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-4-9-8-5-11(15-2)12(16-3)6-10(8)14-7-13-9/h5-7H,4H2,1-3H3", "smiles": "CCc1ncnc2cc(OC)c(OC)cc12"}, {"compound_id": 3427317, "pref_name": "2,4,6-TRIMETHYL-6-BENZYLTHIOINOSINE ", "inchikey": "HQGBDPBUDXKYNM-WVSUBDOOSA-N", "inchi": "InChI=1S/C20H24N4O4S/c1-10-4-11(2)13(12(3)5-10)7-29-19-15-18(21-8-22-19)24(9-23-15)20-17(27)16(26)14(6-25)28-20/h4-5,8-9,14,16-17,20,25-27H,6-7H2,1-3H3/t14-,16-,17-,20-/m1/s1", "smiles": "Cc1cc(C)c(CSc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c(C)c1"}, {"compound_id": 3260365, "pref_name": "ACETAMIDE, N-TRICYCLO[3.3.1.13,7]DEC-1-YL-", "inchikey": "BCVXYGJCDZPKGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO/c1-8(14)13-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3,(H,13,14)/t9-,10+,11-,12-", "smiles": "CC(=O)NC12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3248517, "pref_name": "N-(AMINOTHIOXOMETHYL)PROPIONAMIDE", "inchikey": "VVWCJSVUWOIXAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2OS/c1-2-3(7)6-4(5)8/h2H2,1H3,(H3,5,6,7,8)", "smiles": "CCC(=O)NC(=S)N"}, {"compound_id": 3254511, "pref_name": "PROP-1-ENESULPHONYL ISOCYANATE", "inchikey": "DAONPBQTUWQEQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5NO3S/c1-2-3-9(7,8)5-4-6/h2-3H,1H3", "smiles": "O=C=NS(=O)(=O)C=CC"}, {"compound_id": 3219600, "pref_name": "5-[(4-CHLORO-2-NITROPHENYL)AZO]-1-ETHYL-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "BBVOMHRLNCRXRH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12ClN5O4/c1-3-20-14(22)10(7-17)8(2)13(15(20)23)19-18-11-5-4-9(16)6-12(11)21(24)25/h4-6,23H,3H2,1-2H3", "smiles": "N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(Cl)C=C2[N+](=O)[O-])C1C)CC"}, {"compound_id": 3215120, "pref_name": "DISODIUM 5-[[4-[[4-[[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]PHENYL]AMINO]-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]SALICYLATE", "inchikey": "IDFXWIIBQGPPRG-UHFFFAOYSA-L", "inchi": "InChI=1/C42H30N10O8S.2Na/c43-36-33(61(58,59)60)21-31(34-35(36)38(55)29-9-5-4-8-28(29)37(34)54)44-23-10-12-24(13-11-23)46-41-48-40(45-22-6-2-1-3-7-22)49-42(50-41)47-25-14-16-26(17-15-25)51-52-27-18-19-32(53)30(20-27)39(56)57;;/h1-21,44,53H,43H2,(H,56,57)(H,58,59,60)(H3,45,46,47,48,49,50);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC3=NC(=NC(=N3)NC4=CC=C(C=C4)NC=5C=C(C(N)=C6C(=O)C=7C=CC=CC7C(=O)C56)S(=O)(=O)[O-])NC=8C=CC=CC8)=CC=C1O"}, {"compound_id": 3221959, "pref_name": "METHYL 5-NITROSALICYLATE", "inchikey": "UUBFELFUKFJSRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO5/c1-14-8(11)6-4-5(9(12)13)2-3-7(6)10/h2-4,10H,1H3", "smiles": "COC(=O)c1c([O-])ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3448129, "pref_name": "6-CHLORO-2-ETHOXY-3-ETHYL-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "HYBRQLQSWVHVDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClNO2PS/c1-3-13-8-9-7-10(12)5-6-11(9)15-16(13,17)14-4-2/h5-7H,3-4,8H2,1-2H3", "smiles": "CCOP1(=S)Oc2ccc(Cl)cc2CN1CC"}, {"compound_id": 3245577, "pref_name": "ACETAMIDE, 2,2-DICHLORO-N-(2,6-DIETHYLPHENYL)-", "inchikey": "UWSSKYADLNGQSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Cl2NO/c1-3-8-6-5-7-9(4-2)10(8)15-12(16)11(13)14/h5-7,11H,3-4H2,1-2H3,(H,15,16)", "smiles": "CCC1=C(C(=CC=C1)CC)NC(=O)C(Cl)Cl"}, {"compound_id": 3200709, "pref_name": "TRENIZINE", "inchikey": "DCWPQKGBKYLNRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40N2O/c1-31(2,3)28-18-16-25(17-19-28)29(34)15-10-20-32-21-23-33(24-22-32)30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29-30,34H,10,15,20-24H2,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)C(O)CCCN2CCN(CC2)C(c3ccccc3)c4ccccc4"}, {"compound_id": 3221453, "pref_name": "1,5-DIMETHYL-1-VINYLHEX-4-ENYL HEPTANOATE", "inchikey": "APBQXTVQNYJPRE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H30O2/c1-6-8-9-10-13-16(18)19-17(5,7-2)14-11-12-15(3)4/h7,12H,2,6,8-11,13-14H2,1,3-5H3", "smiles": "O=C(OC(C=C)(C)CCC=C(C)C)CCCCCC"}, {"compound_id": 3426968, "pref_name": "5-(4-BROMO-PHENYL)-4-METHYL-1-PENTYL-1H-PYRAZOLE-3-CARBOXYLIC ACID PIPERIDIN-1-YLAMIDE ", "inchikey": "FORZBZGLKHGUCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29BrN4O/c1-3-4-6-15-26-20(17-9-11-18(22)12-10-17)16(2)19(23-26)21(27)24-25-13-7-5-8-14-25/h9-12H,3-8,13-15H2,1-2H3,(H,24,27)", "smiles": "CCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1c3ccc(Br)cc3"}, {"compound_id": 3449031, "pref_name": "(E)-3-((2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)-1-STYRYLPIPERIDIN-2-ONE", "inchikey": "SAYIMDCHIWSTPC-ZRDIBKRKSA-N", "inchi": "InChI=1S/C22H23NO4/c24-21(17-8-9-19-20(15-17)27-14-13-26-19)18-7-4-11-23(22(18)25)12-10-16-5-2-1-3-6-16/h1-3,5-6,8-10,12,15,18,21,24H,4,7,11,13-14H2/b12-10+", "smiles": "OC(C1CCCN(\\C=C\\c2ccccc2)C1=O)c3ccc4OCCOc4c3"}, {"compound_id": 3446353, "pref_name": "HEPTADECYL NONADECANOATE", "inchikey": "GOHRREUTLSSKJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC"}, {"compound_id": 3255988, "pref_name": "2-NAPHTHALENESULFONAMIDE, 6-HYDROXY-N-(2-HYDROXYETHYL)-N-METHYL-5-[[4-(PHENYLAZO)PHENYL]AZO]-", "inchikey": "JHXOIDWDLSOQJD-UHFFFAOYSA-N", "inchi": "InChI=1/C25H23N5O4S/c1-30(15-16-31)35(33,34)22-12-13-23-18(17-22)7-14-24(32)25(23)29-28-21-10-8-20(9-11-21)27-26-19-5-3-2-4-6-19/h2-14,17,31-32H,15-16H2,1H3", "smiles": "O=S(=O)(C1=CC=C2C(C=CC(O)=C2N=NC3=CC=C(N=NC=4C=CC=CC4)C=C3)=C1)N(C)CCO"}, {"compound_id": 3218884, "pref_name": "1H-1,2,4-TRIAZOL-1-YLACETIC ACID", "inchikey": "RXDBSQXFIWBJSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O2/c8-4(9)1-7-3-5-2-6-7/h2-3H,1H2,(H,8,9)", "smiles": "OC(=O)Cn1cncn1"}, {"compound_id": 3233127, "pref_name": "8-HYDROXYADENINE", "inchikey": "RGKBRPAAQSHTED-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)", "smiles": "Nc1ncnc2NC(=O)Nc12"}, {"compound_id": 3446793, "pref_name": "ETHYL 2-(4-(4-CHLOROPHENOXY)PHENOXY)ETHYLCARBAMATE", "inchikey": "XZFYFRNAOMLGAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO4/c1-2-21-17(20)19-11-12-22-14-7-9-16(10-8-14)23-15-5-3-13(18)4-6-15/h3-10H,2,11-12H2,1H3,(H,19,20)", "smiles": "CCOC(=O)NCCOc1ccc(Oc2ccc(Cl)cc2)cc1"}, {"compound_id": 3248386, "pref_name": "PHENOL, 4,4'-(4,5,6,7-TETRABROMO-1,1-DIOXIDO-3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS[2,6-DIBROMO-", "inchikey": "QPMIVFWZGPTDPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H6Br8O5S/c20-7-1-5(2-8(21)16(7)28)19(6-3-9(22)17(29)10(23)4-6)11-12(24)13(25)14(26)15(27)18(11)33(30,31)32-19/h1-4,28-29H", "smiles": "Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 2320290, "pref_name": "AR9281", "inchikey": "HUDQLWBKJOMXSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)", "smiles": "CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1"}, {"compound_id": 3258727, "pref_name": "1-ACETYL-3-[(2,3,4,6-TETRA-O-ACETYL-\u00df-D-GLUCOPYRANOSYL)OXY]-1H-INDOLE", "inchikey": "FCZMTVYNFKUPIF-GNADVCDUSA-N", "inchi": "InChI=1/C24H27NO11/c1-12(26)25-10-19(17-8-6-7-9-18(17)25)35-24-23(34-16(5)30)22(33-15(4)29)21(32-14(3)28)20(36-24)11-31-13(2)27/h6-10,20-24H,11H2,1-5H3", "smiles": "O=C(OCC1OC(OC2=CN(C(=O)C)C=3C=CC=CC23)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3226477, "pref_name": "3,5-DIMETHYLCYCLOHEX-3-ENE-1-METHYL ACETATE", "inchikey": "UBKMAHYFGPIVKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-8-4-9(2)6-11(5-8)7-13-10(3)12/h4,8,11H,5-7H2,1-3H3", "smiles": "CC1CC(COC(C)=O)CC(=C1)C"}, {"compound_id": 3229407, "pref_name": "DIBUTYL ADIPATE", "inchikey": "XTJFFFGAUHQWII-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCOC(=O)CCCCC(=O)OCCCC"}, {"compound_id": 3216492, "pref_name": "SODIUM 2-[[[3-[4,5-DIHYDRO-4-[(2-HYDROXY-4-NITROPHENYL)AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]PHENYL]SULPHONYL]AMINO]BENZOATE", "inchikey": "NDGAERPDXCMDBQ-UHFFFAOYSA-M", "inchi": "InChI=1/C23H18N6O8S.Na/c1-13-21(25-24-19-10-9-15(29(34)35)12-20(19)30)22(31)28(26-13)14-5-4-6-16(11-14)38(36,37)27-18-8-3-2-7-17(18)23(32)33;/h2-12,21,27,30H,1H3,(H,32,33);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=CC1NS(=O)(=O)C=2C=CC=C(C2)N3N=C(C)C(N=NC4=CC=C(C=C4O)[N+](=O)[O-])C3=O"}, {"compound_id": 3460874, "pref_name": "TRANS-2-[2-(1,3-BENZODIOXOL-5-YL)ETHENYL]-1,3-BENZODIAZOLE", "inchikey": "UOGVENCZRABKHM-SOFGYWHQSA-N", "inchi": "InChI=1S/C16H12N2O2/c1-2-4-13-12(3-1)17-16(18-13)8-6-11-5-7-14-15(9-11)20-10-19-14/h1-9H,10H2,(H,17,18)/b8-6+", "smiles": "C1Oc2ccc(\\C=C\\c3nc4ccccc4[nH]3)cc2O1"}, {"compound_id": 3458915, "pref_name": "2-AMINO-4-(2'-(4''-CHLOROPHENYLTHIO)-6'-METHYLQUINOLIN-3'-YL)-6-(PHENYLTHIO)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "QCAPBJXLZHUUCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18ClN5S2/c1-17-7-12-25-18(13-17)14-22(28(34-25)37-21-10-8-19(30)9-11-21)26-23(15-31)27(33)35-29(24(26)16-32)36-20-5-3-2-4-6-20/h2-14H,1H3,(H2,33,35)", "smiles": "Cc1ccc2nc(Sc3ccc(Cl)cc3)c(cc2c1)c4c(C#N)c(N)nc(Sc5ccccc5)c4C#N"}, {"compound_id": 3239157, "pref_name": "(Z)-12-HYDROXY-N-[2-[(2-HYDROXYETHYL)AMINO]ETHYL]-9-OCTADECENAMIDE", "inchikey": "MXWVBGZSOBZROQ-XFXZXTDPSA-N", "inchi": "InChI=1/C22H44N2O3/c1-2-3-4-11-14-21(26)15-12-9-7-5-6-8-10-13-16-22(27)24-18-17-23-19-20-25/h9,12,21,23,25-26H,2-8,10-11,13-20H2,1H3,(H,24,27)", "smiles": "O=C(NCCNCCO)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3460051, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N-(2,2-DIMETHOXYETHYL)-4A,6A-DIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "QANIOFLYSSPFKS-WSBQPABSSA-N", "inchi": "InChI=1S/C23H38N2O4/c1-22-11-9-16-14(5-8-18-23(16,2)12-10-19(26)25-18)15(22)6-7-17(22)21(27)24-13-20(28-3)29-4/h14-18,20H,5-13H2,1-4H3,(H,24,27)(H,25,26)/t14-,15-,16-,17+,18+,22-,23+/m0/s1", "smiles": "COC(CNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)OC"}, {"compound_id": 3224715, "pref_name": "PROPYL (Z)-DOCOS-13-ENOATE", "inchikey": "ZBCJNEVCBQAZRU-QXMHVHEDSA-N", "inchi": "InChI=1/C25H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h11-12H,3-10,13-24H2,1-2H3", "smiles": "O=C(OCCC)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3234886, "pref_name": "BENZOIC ACID, 2-HYDROXY-5-METHYL-, ETHYL ESTER", "inchikey": "ZGYXABNSOOACGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-3-13-10(12)8-6-7(2)4-5-9(8)11/h4-6,11H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(O)ccc(C)c1"}, {"compound_id": 2126939, "pref_name": "HYDROQUINIDINE", "inchikey": "LJOQGZACKSYWCH-NBGVHYBESA-N", "inchi": "InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14?,19+,20-/m0/s1", "smiles": "CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12"}, {"compound_id": 3205664, "pref_name": "MEGASTIGMATRIENONE C", "inchikey": "CBQXHTWJSZXYSK-UNKATYBDSA-N", "inchi": "InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5-,12-7+", "smiles": "C/C1=C/C(=O)CC(C)(C)C1=CC=CC"}, {"compound_id": 3227662, "pref_name": "N-(2,5-DIMETHOXYPHENYL)-3-OXOBUTANAMIDE", "inchikey": "PJFIAKRRJLGWMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO4/c1-8(14)6-12(15)13-10-7-9(16-2)4-5-11(10)17-3/h4-5,7H,6H2,1-3H3,(H,13,15)", "smiles": "COc1cc(NC(=O)CC(=O)C)c(OC)cc1"}, {"compound_id": 3234585, "pref_name": "BENZENAMINE, 4-METHOXY-3-NITRO-", "inchikey": "RUFOHZDEBFYQSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,8H2,1H3", "smiles": "COc1c(cc(N)cc1)[N+](=O)[O-]"}, {"compound_id": 3213740, "pref_name": "ACRYLAMIDE, N-[(3-BROMOPROPIONAMIDO)METHYL]- (8CI)", "inchikey": "CDOUZKKFHVEKRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11BrN2O2/c1-2-6(11)9-5-10-7(12)3-4-8/h2H,1,3-5H2,(H,9,11)(H,10,12)", "smiles": "BrCCC(=O)NCNC(=O)C=C"}, {"compound_id": 3246714, "pref_name": "1-(4-(TRANS-4-PROPYLCYCLOHEXYL)-PHENYL)-PENTAN-1-ON", "inchikey": "JSLOWJIMCIZBEY-QAQDUYKDSA-N", "inchi": "InChI=1S/C20H30O/c1-3-5-7-20(21)19-14-12-18(13-15-19)17-10-8-16(6-4-2)9-11-17/h12-17H,3-11H2,1-2H3/t16-,17-", "smiles": "CCCCC(=O)c1ccc(cc1)[C@H]1CC[C@H](CCC)CC1"}, {"compound_id": 3242146, "pref_name": "N-(3-(TRIMETHOXYSILYL)PROPYL)ETHYLENEDIAMINE", "inchikey": "PHQOGHDTIVQXHL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H22N2O3Si/c1-11-14(12-2,13-3)8-4-6-10-7-5-9/h10H,4-9H2,1-3H3", "smiles": "O(C)[Si](OC)(OC)CCCNCCN"}, {"compound_id": 3207147, "pref_name": "BENZENESULFONIC ACID, 3-AMINO-4-[(4-AMINOPHENYL)AMINO]-", "inchikey": "ACKJQSTXPUVROE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O3S/c13-8-1-3-9(4-2-8)15-12-6-5-10(7-11(12)14)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)", "smiles": "Nc1ccc(Nc2c(N)cc(cc2)S(=O)(=O)O)cc1"}, {"compound_id": 3201547, "pref_name": "3,4,5-TRIBROMO-2-THENOIC ACID", "inchikey": "QEZRPOCNDKTQJO-UHFFFAOYSA-N", "inchi": "InChI=1/C5HBr3O2S/c6-1-2(7)4(8)11-3(1)5(9)10/h(H,9,10)", "smiles": "O=C(O)C=1SC(Br)=C(Br)C1Br"}, {"compound_id": 3441133, "pref_name": "N-(ETHOXYCARBONYL(4-(TRIFLUOROMETHYL)PHENYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "KEKQHVFFWSJBKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F5N2O4/c1-2-29-17(28)25(11-8-6-10(7-9-11)18(21,22)23)16(27)24-15(26)14-12(19)4-3-5-13(14)20/h3-9H,2H2,1H3,(H,24,26,27)", "smiles": "CCOC(=O)N(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(cc2)C(F)(F)F"}, {"compound_id": 3447673, "pref_name": "5-(BUTAN-2-YLIDENE)-3-(4-CHLOROPHENYL)OXAZOLIDINE-2,4-DIONE", "inchikey": "NPWBGIOZBQOEEP-DHZHZOJOSA-N", "inchi": "InChI=1S/C13H12ClNO3/c1-3-8(2)11-12(16)15(13(17)18-11)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3/b11-8+", "smiles": "CC\\C(=C/1\\OC(=O)N(C1=O)c2ccc(Cl)cc2)\\C"}, {"compound_id": 3236718, "pref_name": "METHYL CYCLOHEX-3-ENECARBOXYLATE", "inchikey": "IPUNVLFESXFVFH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3", "smiles": "O=C(OC)C1CC=CCC1"}, {"compound_id": 3198987, "pref_name": "TRITRIACONTAN-17-ONE", "inchikey": "ODRZDGZUYNRFMX-UHFFFAOYSA-N", "inchi": "InChI=1/C33H66O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3", "smiles": "O=C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC"}, {"compound_id": 3251413, "pref_name": "5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE)-3- FLUORO-2-HYDROXYMETHYLTETRAHYDROFURAN", "inchikey": "BKIUEHLYJFLWPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11FN2O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)", "smiles": "OCC1OC(CC1F)n1ccc(=O)[nH]c1=O"}, {"compound_id": 3449153, "pref_name": "1-ALLYL-2-(ALLYLOXY)-3-METHOXYBENZENE", "inchikey": "BAFJVBDHAZSCTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O2/c1-4-7-11-8-6-9-12(14-3)13(11)15-10-5-2/h4-6,8-9H,1-2,7,10H2,3H3", "smiles": "COc1cccc(CC=C)c1OCC=C"}, {"compound_id": 3247040, "pref_name": "1,1-DIMETHOXYPROPANE", "inchikey": "UIOXNNAWANDJCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O2/c1-4-5(6-2)7-3/h5H,4H2,1-3H3", "smiles": "O(C)C(OC)CC"}, {"compound_id": 3439243, "pref_name": "1-(4-AMINOSULFONYLPHENYL)-3-(4-CHLOROPHENYL)-5-(3,5-DIMETHOXPHENYL)PYRAZOLINE", "inchikey": "XUEWEXVLJLWNDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN3O4S/c1-30-19-11-16(12-20(13-19)31-2)23-14-22(15-3-5-17(24)6-4-15)26-27(23)18-7-9-21(10-8-18)32(25,28)29/h3-13,23H,14H2,1-2H3,(H2,25,28,29)", "smiles": "COc1cc(OC)cc(c1)C2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4ccc(Cl)cc4"}, {"compound_id": 3198461, "pref_name": "[(Z)-[7-CHLORO-1-[2-(HYDROXYMETHYL)BENZOYL]-2,3-DIHYDROQUINOLIN-4-YLIDENE]AMINO] HYDROGEN SULFATE", "inchikey": "UWLKENAFCQWAPV-XDJHFCHBSA-N", "inchi": "InChI=1S/C17H15ClN2O6S/c18-12-5-6-14-15(19-26-27(23,24)25)7-8-20(16(14)9-12)17(22)13-4-2-1-3-11(13)10-21/h1-6,9,21H,7-8,10H2,(H,23,24,25)/b19-15+", "smiles": "c1ccc(c(c1)CO)C(=O)N1CC/C(=NOS(=O)(=O)O)/c2ccc(cc12)Cl"}, {"compound_id": 2124703, "pref_name": "MORICIZINE HYDROCHLORIDE", "inchikey": "GAQAKFHSULJNAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O4S.ClH/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24;/h3-8,15H,2,9-14H2,1H3,(H,23,27);1H", "smiles": "CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2.Cl"}, {"compound_id": 3250588, "pref_name": "ALUMINIUM MAGNESIUM OXIDE", "inchikey": "HDRHAXQZSKYGMK-UHFFFAOYSA-N", "inchi": "InChI=1S/Al.Mg.H2O.5H/h;;1H2;;;;;", "smiles": "O.[MgH2].[AlH3]"}, {"compound_id": 3195000, "pref_name": "METHYL 3-OXO-7-PHENYL-2,4,10-TRIOXA-7-AZAUNDECAN-11-OATE", "inchikey": "HVKZGWQNGBBGAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO6/c1-18-13(16)20-10-8-15(9-11-21-14(17)19-2)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3", "smiles": "COC(=O)OCCN(CCOC(=O)OC)c1ccccc1"}, {"compound_id": 3430230, "pref_name": "2-(2-(4-ETHYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "JZQJHXQLMXMYDG-LNVKXUELSA-N", "inchi": "InChI=1S/C21H23N3O2S/c1-4-15-5-7-17(8-6-15)23-21-24(2)18(14-27-21)13-20(25)22-16-9-11-19(26-3)12-10-16/h5-12,14H,4,13H2,1-3H3,(H,22,25)/b23-21-", "smiles": "CCc1ccc(cc1)\\N=C\\2/SC=C(CC(=O)Nc3ccc(OC)cc3)N2C"}, {"compound_id": 3245301, "pref_name": "1,3-BIS(3-AMINOPROPYL)-5,5-DIMETHYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "SXRZZKRPPUYMMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N4O2/c1-11(2)9(16)14(7-3-5-12)10(17)15(11)8-4-6-13/h3-8,12-13H2,1-2H3", "smiles": "CC1(C)N(CCCN)C(=O)N(CCCN)C1=O"}, {"compound_id": 3242713, "pref_name": "(3,5-DIMETHYL-4-NITRO-2-PYRIDYL)-1-METHANOL", "inchikey": "KBCDOXSSYLFMHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O3/c1-5-3-9-7(4-11)6(2)8(5)10(12)13/h3,11H,4H2,1-2H3", "smiles": "Cc1cnc(CO)c(C)c1[N+]([O-])=O"}, {"compound_id": 3437584, "pref_name": "(2R,3R,4S,5R)-2-(6-((2,3-DIHYDRO-1H-INDEN-1-YL)METHYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "DUNKXLVWSLBCNL-LUKQQSODSA-N", "inchi": "InChI=1S/C20H23N5O4/c26-8-14-16(27)17(28)20(29-14)25-10-24-15-18(22-9-23-19(15)25)21-7-12-6-5-11-3-1-2-4-13(11)12/h1-4,9-10,12,14,16-17,20,26-28H,5-8H2,(H,21,22,23)/t12?,14-,16-,17-,20-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC4CCc5ccccc45)ncnc23"}, {"compound_id": 3218873, "pref_name": "4-METHYL-2-PENTANONE", "inchikey": "NTIZESTWPVYFNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3", "smiles": "CC(C)CC(C)=O"}, {"compound_id": 3242414, "pref_name": "DODECYL 5-METHYL-8-QUINOLYL SULPHATE", "inchikey": "NJSZNNCKAINTGE-UHFFFAOYSA-N", "inchi": "InChI=1/C22H33NO4S/c1-3-4-5-6-7-8-9-10-11-12-18-26-28(24,25)27-21-16-15-19(2)20-14-13-17-23-22(20)21/h13-17H,3-12,18H2,1-2H3", "smiles": "O=S(=O)(OC=1C=CC(=C2C=CC=NC12)C)OCCCCCCCCCCCC"}, {"compound_id": 3432685, "pref_name": "3-(4-BROMOPHENYL)-1-(2,4-DIHYDROXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "LYUNGAMWEXGUOU-FPYGCLRLSA-N", "inchi": "InChI=1S/C15H11BrO3/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,17,19H/b8-3+", "smiles": "Oc1ccc(C(=O)\\C=C\\c2ccc(Br)cc2)c(O)c1"}, {"compound_id": 3455686, "pref_name": "(E)-N-METHOXY-2-OXO-2-(5-PHENYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)ACETIMIDOYL CYANIDE ", "inchikey": "MEGIFZGAFISGLQ-MHWRWJLKSA-N", "inchi": "InChI=1S/C13H12N4O3/c1-19-16-10(8-14)13(18)15-12-7-11(20-17-12)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,15,17,18)/b16-10+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(C1)c2ccccc2"}, {"compound_id": 3240499, "pref_name": "3-METHYL-2-(3-METHYLBUT-2-ENYL)BUTANE-1,3-DIYL DIACETATE", "inchikey": "XTOSKBKRQCPSIT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O4/c1-10(2)7-8-13(9-17-11(3)15)14(5,6)18-12(4)16/h7,13H,8-9H2,1-6H3", "smiles": "O=C(OCC(CC=C(C)C)C(OC(=O)C)(C)C)C"}, {"compound_id": 3235342, "pref_name": "GADOPENAMIDE", "inchikey": "VAOPNARVTSNDLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H37N5O10/c28-18(26-5-9-36-10-6-26)13-24(16-21(32)33)3-1-23(15-20(30)31)2-4-25(17-22(34)35)14-19(29)27-7-11-37-12-8-27/h1-17H2,(H,30,31)(H,32,33)(H,34,35)", "smiles": "[Gd+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC(=O)N1CCOCC1)CCN(CC([O-])=O)CC(=O)N2CCOCC2"}, {"compound_id": 3221622, "pref_name": "FORMAMIDE, N,N'-METHYLENEBIS-", "inchikey": "QPJQPYQZFKFTHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2O2/c6-2-4-1-5-3-7/h2-3H,1H2,(H,4,6)(H,5,7)", "smiles": "O=CNCNC=O"}, {"compound_id": 3249248, "pref_name": "1-(4'-BROMO(1,1'-BIPHENYL)-4-YL)ETHAN-1-ONE", "inchikey": "UUVKNCRMWPNBNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h2-9H,1H3", "smiles": "CC(=O)c1ccc(cc1)c1ccc(Br)cc1"}, {"compound_id": 3235615, "pref_name": "Q-8,6-EPOXIDE", "inchikey": "DUTMSHWTRSUNIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c1-2-6-7(10-5-1)3-4-8-9(6)11-8/h1-5,8-9H", "smiles": "c1cc2c(C=CC3C2O3)nc1"}, {"compound_id": 3252491, "pref_name": "4-PIPERIDINEMETHANAMINE", "inchikey": "LTEKQAPRXFBRNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2/c7-5-6-1-3-8-4-2-6/h6,8H,1-5,7H2", "smiles": "NCC1CCNCC1"}, {"compound_id": 3206606, "pref_name": "(2RS,3SR)-2-(2,4-DIFLUOROPHENYL)-3-(5-FLUORO-4-PYRIMIDINYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-2-BUTANOL (1R)-10-CAMPHORSULPHONATE", "inchikey": "FTYCTPRDKYLVFU-IXPLTUDTSA-N", "inchi": "InChI=1S/C26H28F3N5O4S/c1-16(23-21(29)10-30-13-32-23)26(11-34-15-31-14-33-34,19-5-4-18(27)9-20(19)28)38-39(36,37)12-25-7-6-17(8-22(25)35)24(25,2)3/h4-5,9-10,13-17H,6-8,11-12H2,1-3H3/t16?,17?,25-,26?/m0/s1", "smiles": "CC(c1ncncc1F)C(Cn1cncn1)(OS(=O)(=O)C[C@@]12CCC(CC1=O)C2(C)C)c1ccc(F)cc1F"}, {"compound_id": 3198899, "pref_name": "TETRAPHENYL ORTHOSILICATE", "inchikey": "ADLSSRLDGACTEX-UHFFFAOYSA-N", "inchi": "InChI=1/C24H20O4Si/c1-5-13-21(14-6-1)25-29(26-22-15-7-2-8-16-22,27-23-17-9-3-10-18-23)28-24-19-11-4-12-20-24/h1-20H", "smiles": "O(C=1C=CC=CC1)[Si](OC=2C=CC=CC2)(OC=3C=CC=CC3)OC=4C=CC=CC4"}, {"compound_id": 3245324, "pref_name": "EVERNIMICIN", "inchikey": "ZFRCWSCZDCAGAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C66H99Cl2NO36/c1-24-37(48(82-13)39(68)40(71)38(24)67)57(75)97-44-25(2)90-35(17-32(44)94-36-19-62(8,69(77)78)53(85-16)28(5)91-36)96-43-27(4)101-65(18-31(43)70)104-54-29(6)93-61(52(74)63(54,9)105-65)99-49-42(73)58(92-26(3)45(49)81-12)98-46-33(20-79-10)95-60(50(83-14)41(46)72)100-59-51(84-15)47-34(21-86-59)102-66(103-47)56-55(87-23-88-56)64(76,22-89-66)30(7)80-11/h25-36,41-47,49-56,58-61,70-74,76H,17-23H2,1-16H3", "smiles": "[Na+].COCC1OC(OC2OCC3OC4(OCC(O)(C(C)OC)C5OCOC45)OC3C2OC)C(OC)C(O)C1OC6OC(C)C(OC)C(OC7OC(C)C8OC9(CC(O)C(OC%10CC(OC%11CC(C)(C(OC)C(C)O%11)[N+]([O-])=O)C(OC(=O)c%12c(C)c(Cl)c([O-])c(Cl)c%12OC)C(C)O%10)C(C)O9)OC8(C)C7O)C6O"}, {"compound_id": 3242846, "pref_name": "NSC 102722", "inchikey": "QRWVOJLTHSRPOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10)", "smiles": "C=CCNC(=O)NCC=C"}, {"compound_id": 3206981, "pref_name": "ISOCYANIC ACID, P-XYLYLENE ESTER", "inchikey": "OHLKMGYGBHFODF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O2/c13-7-11-5-9-1-2-10(4-3-9)6-12-8-14/h1-4H,5-6H2", "smiles": "O=C=NCc1ccc(CN=C=O)cc1"}, {"compound_id": 3427619, "pref_name": "N-METHYL-N-{2-PHENYL-4-[4-(3-PHENYL-1-PROPYL-UREIDO)-PIPERIDIN-1-YL]-BUTYL}-BENZENESULFONAMIDE ", "inchikey": "CUXOTFRTNXVNGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H42N4O3S/c1-3-22-36(32(37)33-29-15-9-5-10-16-29)30-20-24-35(25-21-30)23-19-28(27-13-7-4-8-14-27)26-34(2)40(38,39)31-17-11-6-12-18-31/h4-18,28,30H,3,19-26H2,1-2H3,(H,33,37)", "smiles": "CCCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)Nc4ccccc4"}, {"compound_id": 3203197, "pref_name": "2,2'-[(2-METHYLPHENYL)IMINO]BISETHANOL", "inchikey": "LWAFETVQZHKDIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-10-4-2-3-5-11(10)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3", "smiles": "Cc1c(cccc1)N(CCO)CCO"}, {"compound_id": 3213677, "pref_name": "N-HEXADECYLPROPANE-1,3-DIAMINE", "inchikey": "UKNVXIMLHBKVAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20/h21H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCNCCCN"}, {"compound_id": 3429379, "pref_name": "2-(2,4-DICHLOROPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "XWMGEERNOXBKOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2NO/c16-11-6-7-12(13(17)8-11)15-18-14(9-19-15)10-4-2-1-3-5-10/h1-8,14H,9H2", "smiles": "Clc1ccc(C2=NC(CO2)c3ccccc3)c(Cl)c1"}, {"compound_id": 3454940, "pref_name": "(E)-2-(2-(MESITYLOXYMETHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "JSUQPZPJECQDDK-RELWKKBWSA-N", "inchi": "InChI=1S/C20H24N2O3/c1-13-10-14(2)19(15(3)11-13)25-12-16-8-6-7-9-17(16)18(22-24-5)20(23)21-4/h6-11H,12H2,1-5H3,(H,21,23)/b22-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(C)cc(C)cc2C"}, {"compound_id": 3445413, "pref_name": "17-OXIMINO-5-ANDROSTEN-3BETA-YL BENZOATE", "inchikey": "JRUNDMAMFQWSCY-BNZQIVHVSA-N", "inchi": "InChI=1S/C26H33NO3/c1-25-14-12-19(30-24(28)17-6-4-3-5-7-17)16-18(25)8-9-20-21-10-11-23(27-29)26(21,2)15-13-22(20)25/h3-8,19-22,29H,9-16H2,1-2H3/b27-23+/t19-,20-,21-,22-,25-,26-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC(=O)c5ccccc5)[C@@H]1CC/C/2=N\\O"}, {"compound_id": 3229629, "pref_name": "N-ALLYL-4,6-DICHLORO-1,3,5-TRIAZIN-2-AMINE", "inchikey": "MXCZYRJBEZWBSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl2N4/c1-2-3-9-6-11-4(7)10-5(8)12-6/h2H,1,3H2,(H,9,10,11,12)", "smiles": "Clc1nc(NCC=C)nc(Cl)n1"}, {"compound_id": 3210406, "pref_name": "3-OXAZOLIDINEETHANOL, 2-(1-METHYLETHYL)-", "inchikey": "DZARITHRMKPIQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO2/c1-7(2)8-9(3-5-10)4-6-11-8/h7-8,10H,3-6H2,1-2H3", "smiles": "CC(C)C1OCCN1CCO"}, {"compound_id": 3438124, "pref_name": "(S)-5-(1-(2-PHENYLACETAMIDO)ETHYL)-1,3,4-OXADIAZOLE-2(3H)-THIONE", "inchikey": "ARDMFJYPGZTOGH-QMMMGPOBSA-N", "inchi": "InChI=1S/C12H13N3O2S/c1-8(11-14-15-12(18)17-11)13-10(16)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,16)(H,15,18)/t8-/m0/s1", "smiles": "C[C@H](NC(=O)Cc1ccccc1)C2=NNC(=S)O2"}, {"compound_id": 3204982, "pref_name": "NOXIPTILINE [INN:BAN:DCF]", "inchikey": "GPTURHKXTUDRPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O/c1-21(2)13-14-22-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10H,11-14H2,1-2H3", "smiles": "CN(C)CCON=C1c2ccccc2CCc2ccccc12"}, {"compound_id": 3206553, "pref_name": "1,4-ANTHRAQUINONE", "inchikey": "LSOTZYUVGZKSHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O2/c15-13-5-6-14(16)12-8-10-4-2-1-3-9(10)7-11(12)13/h1-8H", "smiles": "O=C1C=CC(=O)c2cc3ccccc3cc12"}, {"compound_id": 3232122, "pref_name": "HYOCHOLIC ACID (HCA)", "inchikey": "COCMFMBNEAMQMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)", "smiles": "CC(CCC(=O)O)C1CCC2C3C(CC(C12C)O)C1(C)CCC(CC1C(C3O)O)O"}, {"compound_id": 3204027, "pref_name": "SODIUM BIS[1-[(2-HYDROXYPHENYL)AZO]NAPHTHALEN-2-OLATO(2-)]COBALTATE(1-)", "inchikey": "QFHZPBSLCHTFBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O2/c19-14-8-4-3-7-13(14)17-18-16-12-6-2-1-5-11(12)9-10-15(16)20/h1-10,19-20H", "smiles": "[Na+].[Co+3].[O-]c1ccccc1N=Nc2c([O-])ccc3ccccc23.[O-]c4ccccc4N=Nc5c([O-])ccc6ccccc56"}, {"compound_id": 3261035, "pref_name": "3-M-TOLUIDINOPROPANE-1,2-DIOL", "inchikey": "JODOBYDEHOMWRX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO2/c1-8-3-2-4-9(5-8)11-6-10(13)7-12/h2-5,10-13H,6-7H2,1H3", "smiles": "OCC(O)CNC1=CC=CC(=C1)C"}, {"compound_id": 3433584, "pref_name": "ETHYL 2-(5-(1,3-DIOXOISOINDOLIN-2-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)PROPANOATE", "inchikey": "SHWXICUJZMQVGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15FN2O4S2/c1-3-27-19(26)10(2)28-20-22-14-9-15(13(21)8-16(14)29-20)23-17(24)11-6-4-5-7-12(11)18(23)25/h4-10H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)Sc1nc2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2s1"}, {"compound_id": 3226083, "pref_name": "BENZOIC ACID, 3,4,5-TRIMETHOXY-2-NITRO-, METHYL ESTER", "inchikey": "HCEIEWYPDCDNNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO7/c1-16-7-5-6(11(13)19-4)8(12(14)15)10(18-3)9(7)17-2/h5H,1-4H3", "smiles": "COC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]"}, {"compound_id": 3255445, "pref_name": "5-((BIS(BENZYL)AMINO)ACETYL)SALICYLAMIDE", "inchikey": "DNLPQXRWAKCKPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O3/c24-23(28)20-13-19(11-12-21(20)26)22(27)16-25(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,26H,14-16H2,(H2,24,28)", "smiles": "NC(=O)c1cc(ccc1O)C(=O)CN(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3261293, "pref_name": "N,N,N'-TRIMETHYL-N'-(2-(4-METHYL-1-PIPERAZINYL)ETHYL)ETHYLENEDIAMINE", "inchikey": "UWSIMPSCFKSEFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28N4/c1-13(2)5-6-14(3)7-10-16-11-8-15(4)9-12-16/h5-12H2,1-4H3", "smiles": "CN(C)CCN(C)CCN1CCN(C)CC1"}, {"compound_id": 3198706, "pref_name": "ACETOPHENONE", "inchikey": "KWOLFJPFCHCOCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3", "smiles": "O=C(c(cccc1)c1)C"}, {"compound_id": 3429256, "pref_name": "TRANS-4,4'-DIHYDROXYSTILBENE", "inchikey": "XLAIWHIOIFKLEO-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1+", "smiles": "Oc1ccc(\\C=C\\c2ccc(O)cc2)cc1"}, {"compound_id": 3452675, "pref_name": "2-(3-(4-(2-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-2-OXOETHYL)PHENYL)PROPYL)-1H-PYRROLO[3,4-B]QUINOLIN-3(2H)-ONE", "inchikey": "VFTCEQHQRFTLAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34N4O3/c1-40-29-14-12-28(13-15-29)35-17-19-36(20-18-35)31(38)21-25-10-8-24(9-11-25)5-4-16-37-23-27-22-26-6-2-3-7-30(26)34-32(27)33(37)39/h2-3,6-15,22H,4-5,16-21,23H2,1H3", "smiles": "COc1ccc(cc1)N2CCN(CC2)C(=O)Cc3ccc(CCCN4Cc5cc6ccccc6nc5C4=O)cc3"}, {"compound_id": 3259969, "pref_name": "METHOXYACETIC ANHYDRIDE", "inchikey": "PEHFQQWAINXOQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O5/c1-9-3-5(7)11-6(8)4-10-2/h3-4H2,1-2H3", "smiles": "COCC(=O)OC(=O)COC"}, {"compound_id": 3222684, "pref_name": "[DMADDA5]MC\u2010LA", "inchikey": "SPMKPKQNTFKRRN-NLLIVGSUSA-N", "inchi": "InChI=1S/C45H65N7O12/c123(2)203443(60)5137(45(63)64)27(6)39(56)4628(7)40(57)4832(171624(3)2125(4)35(53)2231141211131531)26(5)38(55)4933(44(61)62)181936(54)52(10)30(9)42(59)4729(8)41(58)5034/h1117,21,23,2529,3235,37,53H,9,1820,22H2,18,10H3,(H,46,56)(H,47,59)(H,48,57)(H,49,55)(H,50,58)(H,51,60)(H,61,62)(H,63,64)/b1716+,2421+/t25,26,27,28,29+,32,33+,34,35,37+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@@H](O)Cc1ccccc1"}, {"compound_id": 3233579, "pref_name": "5-METHYL-1-PHENYLHEXAN-3-AMINE", "inchikey": "CRTSWORLYAUHOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N/c1-11(2)10-13(14)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10,14H2,1-2H3", "smiles": "CC(C)CC(N)CCC1=CC=CC=C1"}, {"compound_id": 3253381, "pref_name": "GLYCEROL FORMAL, ALPHA,ALPHA'", "inchikey": "VCKSNYNNVSOWEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c5-4-1-6-3-7-2-4/h4-5H,1-3H2", "smiles": "OC1COCOC1"}, {"compound_id": 3459464, "pref_name": "2-(5-METHYLFURAN-2-YL)-1H-BENZIMIDAZOLE", "inchikey": "BLIMSOPINYXOID-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O/c1-8-6-7-11(15-8)12-13-9-4-2-3-5-10(9)14-12/h2-7H,1H3,(H,13,14)", "smiles": "Cc1oc(cc1)c2nc3ccccc3[nH]2"}, {"compound_id": 3437831, "pref_name": "2-[(4'-OXO-3'-CHLORO-2'-{P-ETHYLPHENYL}AZETIDIN-1'-YLAMINO)-METHYL]-3-[N-ISONICOTINAMIDE-YL]-QUINAZOLINE-4-ONE", "inchikey": "PTDAMYNMKJEMQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClN6O3/c1-2-16-7-9-17(10-8-16)23-22(27)26(36)33(23)29-15-21-30-20-6-4-3-5-19(20)25(35)32(21)31-24(34)18-11-13-28-14-12-18/h3-14,22-23,29H,2,15H2,1H3,(H,31,34)", "smiles": "CCc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5"}, {"compound_id": 3242388, "pref_name": "5-CHLORO-2-[2-[(5-CHLOROBENZOTHIAZOL-2-YL)METHYLENE]BUTYLIDENE]-3-ETHYL-2,3-DIHYDROBENZOTHIAZOLE", "inchikey": "XGKILEHZEQGFCK-UHFFFAOYSA-N", "inchi": "InChI=1/C21H18Cl2N2S2/c1-3-13(9-20-24-16-11-14(22)5-7-18(16)26-20)10-21-25(4-2)17-12-15(23)6-8-19(17)27-21/h5-12H,3-4H2,1-2H3", "smiles": "ClC=1C=CC=2SC(=NC2C1)C=C(C=C3SC4=CC=C(Cl)C=C4N3CC)CC"}, {"compound_id": 3209162, "pref_name": "SETOPERONE", "inchikey": "RBGAHDDQSRBDOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24FN3O2S/c1-14-18(20(27)25-12-13-28-21(25)23-14)8-11-24-9-6-16(7-10-24)19(26)15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3", "smiles": "CC1=C(CCN2CCC(CC2)C(=O)c3ccc(F)cc3)C(=O)N4CCSC4=N1"}, {"compound_id": 3434179, "pref_name": "METHYL 6-ACETYLPHENAZINE-1-CARBOXYLATE", "inchikey": "OWNGZADNDOZLGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O3/c1-9(19)10-5-3-7-12-14(10)17-13-8-4-6-11(15(13)18-12)16(20)21-2/h3-8H,1-2H3", "smiles": "COC(=O)c1cccc2nc3c(cccc3nc12)C(=O)C"}, {"compound_id": 3258102, "pref_name": "OXAMISOLE", "inchikey": "DWIKEPVFPTUJQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O2/c1-18-15(19-2)9-6-10-17-11-13(16-14(15)17)12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3", "smiles": "COC1(CCCN2CC(N=C12)c3ccccc3)OC"}, {"compound_id": 3436210, "pref_name": "6-CHLORO-8-((DIETHYLAMINO)METHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "BAJYDNZONFHHQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN2O4/c1-3-22(4-2)12-14-9-15(21)10-17-18(24)11-19(27-20(14)17)13-5-7-16(8-6-13)23(25)26/h5-11H,3-4,12H2,1-2H3", "smiles": "CCN(CC)Cc1cc(Cl)cc2C(=O)C=C(Oc12)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3241931, "pref_name": "S-(-)-A-METHYLBENZYL ISOCYANATE", "inchikey": "JJSCUXAFAJEQGB-QMMMGPOBSA-N", "inchi": "InChI=1/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3", "smiles": "O=C=NC(C=1C=CC=CC1)C"}, {"compound_id": 3194140, "pref_name": "4-OXO-1H-PYRIMIDIN-5,6-DIAMMONIUM SULPHATE", "inchikey": "HKSRSVPPNTYLIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1-2H,5H2,(H2,6,7,8,9)", "smiles": "NC1=C(N)C(=O)N=CN1.O[S](O)(=O)=O"}, {"compound_id": 2123521, "pref_name": "COLCHICINE", "inchikey": "IAKHMKGGTNLKSZ-INIZCTEOSA-N", "inchi": "InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1", "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2"}, {"compound_id": 3261990, "pref_name": "3,4-DIETHOXYBENZOIC ACID", "inchikey": "VVKCVAPLTRZJHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-3-14-9-6-5-8(11(12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13)", "smiles": "CCOc1c(OCC)cc(cc1)C(=O)O"}, {"compound_id": 3210520, "pref_name": "AC1LCTMJ", "inchikey": "KLTPAUQDYRELPI-WKWNSBFHSA-N", "inchi": "InChI=1S/C27H37NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h12,14,16,19-21,23-24,28H,5-11,13H2,1-4H3/t14-,16+,19-,20-,21+,23+,24-,26-,27-/m0/s1", "smiles": "C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C2=C1C"}, {"compound_id": 3460658, "pref_name": "3-(NAPHTHALEN-1-YL)-1H-ISOCHROMEN-1-ONE", "inchikey": "MLBULWNZNFKVRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O2/c20-19-16-10-4-2-7-14(16)12-18(21-19)17-11-5-8-13-6-1-3-9-15(13)17/h1-12H", "smiles": "O=C1OC(=Cc2ccccc12)c3cccc4ccccc34"}, {"compound_id": 3443898, "pref_name": "N'-(3-HYDROXYBENZYLIDENE)NICOTINOHYDRAZIDE", "inchikey": "VVBHZYORPZZPPE-OVCLIPMQSA-N", "inchi": "InChI=1S/C13H11N3O2/c17-12-5-1-3-10(7-12)8-15-16-13(18)11-4-2-6-14-9-11/h1-9,17H,(H,16,18)/b15-8+", "smiles": "Oc1cccc(\\C=N\\NC(=O)c2cccnc2)c1"}, {"compound_id": 3217357, "pref_name": "4-HYDROXY-PROPOFOL", "inchikey": "UFWIJKBKROBWTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8,13-14H,1-4H3", "smiles": "CC(C)c1cc(cc(C(C)C)c1O)O"}, {"compound_id": 3247225, "pref_name": "N,N-DIMETHYL-2-(MORPHOLIN-4-YL)ETHANAMINE", "inchikey": "PMHXGHYANBXRSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2O/c1-9(2)3-4-10-5-7-11-8-6-10/h3-8H2,1-2H3", "smiles": "CN(C)CCN1CCOCC1"}, {"compound_id": 3449085, "pref_name": "Z-3,6-EPIDIOXY-1-METHYL-4-ISOPROPENYLCYCLOHEXENE", "inchikey": "VYLLQEUSXSRTJV-OPRDCNLKSA-N", "inchi": "InChI=1S/C10H14O2/c1-6(2)8-5-9-7(3)4-10(8)12-11-9/h4,8-10H,1,5H2,2-3H3/t8-,9-,10-/m1/s1", "smiles": "CC(=C)[C@H]1C[C@H]2OO[C@@H]1C=C2C"}, {"compound_id": 3202250, "pref_name": "4,5-DIMETHOXYIMIDAZOLIDINE-2-ONE", "inchikey": "OSABMSLCGCTLLC-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10N2O3/c1-9-3-4(10-2)7-5(8)6-3/h3-4H,1-2H3,(H2,6,7,8)", "smiles": "O=C1NC(OC)C(OC)N1"}, {"compound_id": 3445475, "pref_name": "QUINIDINONE", "inchikey": "SRFCUPVBYYAMIL-CKFHNAJUSA-N", "inchi": "InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14-,19+/m0/s1", "smiles": "COc1ccc2nccc(C(=O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1"}, {"compound_id": 3249031, "pref_name": "KALMITOXIN IV", "inchikey": "PDIUEUBWQHNTIE-WSFASAQISA-N", "inchi": "InChI=1S/C22H34O8/c1-9(23)29-17-15(25)21-8-19(4,26)10(14(21)24)6-7-11(21)20(5,27)13-12-16(30-12)18(2,3)22(13,17)28/h10-17,24-28H,6-8H2,1-5H3/t10-,11+,12+,13+,14-,15-,16+,17-,19-,20-,21-,22+/m1/s1", "smiles": "CC(=O)O[C@@H]1[C@H]([C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)(C)O)O"}, {"compound_id": 3236926, "pref_name": "2-(2-HYDROXYETHOXY)ETHYL 2-HYDROXYPROPYL 3,4,5,6-TETRABROMOPHTHALATE", "inchikey": "OQHHASWHOGRCRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16Br4O7/c1-7(21)6-26-15(23)9-8(10(16)12(18)13(19)11(9)17)14(22)25-5-4-24-3-2-20/h7,20-21H,2-6H2,1H3", "smiles": "CC(O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCOCCO"}, {"compound_id": 3221870, "pref_name": "BUTANAMIDE, N-(2,4-DIMETHOXYPHENYL)-3-OXO-", "inchikey": "IQWUCASGTZCNKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO4/c1-8(14)6-12(15)13-10-5-4-9(16-2)7-11(10)17-3/h4-5,7H,6H2,1-3H3,(H,13,15)", "smiles": "COc1cc(OC)c(NC(=O)CC(=O)C)cc1"}, {"compound_id": 3436759, "pref_name": "6-(4-BROMOPHENYL)-1-FORMYL-4-(1-METHYL-1H-PYRROL-2-YL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "CJZMMZWBWOUIAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BrN3O2/c1-21-8-2-3-16(21)14-9-17(12-4-6-13(19)7-5-12)22(11-23)18(24)15(14)10-20/h2-9,11H,1H3", "smiles": "Cn1cccc1C2=C(C#N)C(=O)N(C=O)C(=C2)c3ccc(Br)cc3"}, {"compound_id": 3223559, "pref_name": "BENZENE, 1-ETHYL-2-NITRO-", "inchikey": "PXWYZLWEKCMTEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3", "smiles": "CCc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3429747, "pref_name": "1-(5-BROMO-2-(4-CHLOROBENZYLOXY)PHENYL)-N,N-DIMETHYLMETHANAMINE ", "inchikey": "GNJMHFOKSMUCQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17BrClNO/c1-19(2)10-13-9-14(17)5-8-16(13)20-11-12-3-6-15(18)7-4-12/h3-9H,10-11H2,1-2H3", "smiles": "CN(C)Cc1cc(Br)ccc1OCc2ccc(Cl)cc2"}, {"compound_id": 3217470, "pref_name": "2-[2-(PHENYLAMINO)VINYL]-1-(3-SULPHONATOPROPYL)NAPHTHO[1,2-D]THIAZOLIUM", "inchikey": "UMIOJVMUXCGWLB-UHFFFAOYSA-N", "inchi": "InChI=1/C22H20N2O3S2/c25-29(26,27)16-6-15-24-21(13-14-23-18-8-2-1-3-9-18)28-20-12-11-17-7-4-5-10-19(17)22(20)24/h1-5,7-14H,6,15-16H2,(H,25,26,27)", "smiles": "O=S(=O)([O-])CCC[N+]1=C(SC2=CC=C3C=CC=CC3=C21)C=CNC=4C=CC=CC4"}, {"compound_id": 2125523, "pref_name": "TRIENTINE HYDROCHLORIDE", "inchikey": "WYHIICXRPHEJKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H18N4.2ClH/c7-1-3-9-5-6-10-4-2-8;;/h9-10H,1-8H2;2*1H", "smiles": "Cl.Cl.NCCNCCNCCN"}, {"compound_id": 3202584, "pref_name": "LACTUSIDE C", "inchikey": "ZUNQUEPUGDYLCG-NHDJOBCSSA-N", "smiles": "C[C@H]1[C@@H]2C[C@H](C(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O"}, {"compound_id": 3452016, "pref_name": "1-ETHYL-5-NITRO-2-TRIFLUOROMETHYL-1H-BENZIMIDAZOLE", "inchikey": "UNEXZWFVRMJLRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8F3N3O2/c1-2-15-8-4-3-6(16(17)18)5-7(8)14-9(15)10(11,12)13/h3-5H,2H2,1H3", "smiles": "CCn1c(nc2cc(ccc12)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3440944, "pref_name": "4-ACETYL-1,2,5,6-TETRAHYDRO-4H-1,5-METHANO-BENZO[E][1,3]DIAZOCIN-3-YLIDENE-CYANAMIDE", "inchikey": "ISDLUCKGQHPNTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O/c1-9(19)18-11-6-10-4-2-3-5-12(10)13(7-11)17-14(18)16-8-15/h2-5,11,13H,6-7H2,1H3,(H,16,17)", "smiles": "CC(=O)N1C2CC(N/C/1=N/C#N)c3ccccc3C2"}, {"compound_id": 3455679, "pref_name": "2-CYANO-2-METHOXYIMINO-N-(5, 5-DIMETHYL-4, 5-DIHYDROISOXAZOL-3-YL)ACETAMIDE ", "inchikey": "REZQQFWQYGTCFP-WUXMJOGZSA-N", "inchi": "InChI=1S/C9H12N4O3/c1-9(2)4-7(13-16-9)11-8(14)6(5-10)12-15-3/h4H2,1-3H3,(H,11,13,14)/b12-6+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(C)(C)C1"}, {"compound_id": 3226237, "pref_name": "N-(NAPHTHALEN-1-YL)-1-PENTYL-1H-INDOLE-3-CARBOXAMIDE", "inchikey": "GWCQNKRMTGVYIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O/c1-2-3-8-16-26-17-21(20-13-6-7-15-23(20)26)24(27)25-22-14-9-11-18-10-4-5-12-19(18)22/h4-7,9-15,17H,2-3,8,16H2,1H3,(H,25,27)", "smiles": "CCCCCN1C=C(C2=CC=CC=C21)C(=O)NC3=CC=CC4=CC=CC=C43"}, {"compound_id": 3437569, "pref_name": "2,2-DIMETHYL-5-((8-(4-NEOPENTYLPHENYL)OCTYLAMINO)(2,4,6-TRIMETHOXYPHENYLAMINO)METHYLENE)-1,3-DIOXANE-4,6-DIONE", "inchikey": "YNGWZZYCDIMGKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H50N2O7/c1-34(2,3)23-25-18-16-24(17-19-25)15-13-11-9-10-12-14-20-36-31(29-32(38)43-35(4,5)44-33(29)39)37-30-27(41-7)21-26(40-6)22-28(30)42-8/h16-19,21-22,36-37H,9-15,20,23H2,1-8H3", "smiles": "COc1cc(OC)c(NC(=C2C(=O)OC(C)(C)OC2=O)NCCCCCCCCc3ccc(CC(C)(C)C)cc3)c(OC)c1"}, {"compound_id": 3436201, "pref_name": "N,N-DIETHYL-N-((2-(4-NITROPHENYL)-4-OXO-4H-CHROMEN-6-YL)METHYL)ETHANAMINIUM", "inchikey": "OVJBBKKLANHHRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N2O4/c1-4-24(5-2,6-3)15-16-7-12-21-19(13-16)20(25)14-22(28-21)17-8-10-18(11-9-17)23(26)27/h7-14H,4-6,15H2,1-3H3/q+1", "smiles": "CC[N+](CC)(CC)Cc1ccc2OC(=CC(=O)c2c1)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3235295, "pref_name": "DIBENZ[C,E]OXEPIN-5,7-DIONE", "inchikey": "RTSGJTANVBJFFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O3/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)17-13/h1-8H", "smiles": "O=c1oc(=O)c2c(cccc2)c2ccccc12"}, {"compound_id": 3257481, "pref_name": "NORKETOBEMIDONE", "inchikey": "BJTDPLRIKDSWIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO2/c1-2-13(17)14(6-8-15-9-7-14)11-4-3-5-12(16)10-11/h3-5,10,15-16H,2,6-9H2,1H3", "smiles": "CCC(=O)C1(CCNCC1)c1cccc(c1)O"}, {"compound_id": 3248123, "pref_name": "(2S,3S,4S,5R)-6-[(3,8-DIMETHYLIMIDAZO[4,5-F]QUINOXALIN-2-YL)AMINO]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "WGRHCMQDFHKVDC-AKFOCJAPSA-N", "inchi": "InChI=1S/C17H19N5O7/c1-6-5-18-7-3-4-8-10(9(7)19-6)20-17(22(8)2)21-29-16-13(25)11(23)12(24)14(28-16)15(26)27/h3-5,11-14,16,23-25H,1-2H3,(H,20,21)(H,26,27)/t11-,12-,13+,14-,16?/m0/s1", "smiles": "Cc1cnc2ccc3c(c2n1)nc(NOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)n3C"}, {"compound_id": 3206782, "pref_name": "2-[2-[4-[(4-ETHOXYPHENYL)METHYLAMINO]PHENYL]VINYL]-2,3-DIHYDRO-1,3,3-TRIMETHYL-1H-INDOL-2-OL", "inchikey": "MUCOJCWLAZJKRA-VHEBQXMUSA-N", "inchi": "InChI=1/C28H32N2O2/c1-5-32-24-16-12-22(13-17-24)20-29-23-14-10-21(11-15-23)18-19-28(31)27(2,3)25-8-6-7-9-26(25)30(28)4/h6-19,29,31H,5,20H2,1-4H3", "smiles": "OC1(C=CC2=CC=C(C=C2)NCC3=CC=C(OCC)C=C3)N(C=4C=CC=CC4C1(C)C)C"}, {"compound_id": 3193835, "pref_name": "1,1,2,3,4-PENTACHLORBUTADIENE", "inchikey": "LMCCPYJNBKRUNQ-UPHRSURJSA-N", "inchi": "InChI=1S/C4HCl5/c5-1-2(6)3(7)4(8)9/h1H/b2-1-", "smiles": "ClC=C(/Cl)C(Cl)=C(Cl)Cl"}, {"compound_id": 3427267, "pref_name": "8-{2-[4-(2-CHLORO-5-FLUORO-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-8-AZA-SPIRO[4.5]DECANE-7,9-DIONE ", "inchikey": "BQIVUTQNTYCGLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27ClFN3O2/c22-17-4-3-16(23)13-18(17)25-10-7-24(8-11-25)9-12-26-19(27)14-21(15-20(26)28)5-1-2-6-21/h3-4,13H,1-2,5-12,14-15H2", "smiles": "Fc1ccc(Cl)c(c1)N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2"}, {"compound_id": 3252488, "pref_name": "1-BENZYL-3-PIPERIDONE HYDROCHLORIDE HYDRATE", "inchikey": "XDAGZUGDGORLMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NO.ClH.H2O/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;;/h1-3,5-6H,4,7-10H2;1H;1H2", "smiles": "Cl.O=C1CN(CC=2C=CC=CC2)CCC1.O"}, {"compound_id": 3457972, "pref_name": "N-(5-(2-(5-(2-METHYLBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "NDKHIZJFSLXDGJ-JLFGYZAPSA-N", "inchi": "InChI=1S/C30H25N5O4S2/c1-18-9-7-8-10-21(18)17-24-28(38)35(22-11-5-4-6-12-22)30(40-24)34-33-27(37)25-19(2)31-29(41-25)32-26(36)20-13-15-23(39-3)16-14-20/h4-17H,1-3H3,(H,33,37)(H,31,32,36)/b24-17-,34-30-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/S\\C(=C/c4ccccc4C)\\C(=O)N3c5ccccc5"}, {"compound_id": 3445547, "pref_name": "4-O-DEMETHYLEPIPODOPHYLLOTOXINYL-PICOLINATE", "inchikey": "OMYQEFRTMKFRKW-VZYCYIEDSA-N", "inchi": "InChI=1S/C27H23NO9/c1-32-20-7-13(8-21(33-2)24(20)29)22-14-9-18-19(36-12-35-18)10-15(14)25(16-11-34-27(31)23(16)22)37-26(30)17-5-3-4-6-28-17/h3-10,16,22-23,25,29H,11-12H2,1-2H3/t16-,22+,23-,25+/m0/s1", "smiles": "COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)c4ccccn4)c5cc6OCOc6cc25"}, {"compound_id": 3228392, "pref_name": "C14 ALCOHOL, 4 EO, 2 PO", "inchikey": "JZNQYRWBXSCOGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-33-25-27(2)35-26-28(3)34-24-23-32-22-21-31-20-19-30-18-16-29/h27-29H,4-26H2,1-3H3", "smiles": "CCCCCCCCCCCCCCOCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3218432, "pref_name": "2,2-BIS[(PROP-2-EN-1-YLOXY)METHYL]BUTAN-1-OL", "inchikey": "BDKDHWOPFRTWPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O3/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2/h4-5,13H,1-2,6-11H2,3H3", "smiles": "CCC(CO)(COCC=C)COCC=C"}, {"compound_id": 3211696, "pref_name": "4-STYRYLPYRIDINE", "inchikey": "QKHRGPYNTXRMSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-11H/b7-6+", "smiles": "C(=Cc1ccncc1)/c1ccccc1"}, {"compound_id": 3242440, "pref_name": "1,3-DIOXAN-5-OL, 2-(PHENYLMETHYL)-", "inchikey": "SCBQUBIXYNMXER-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c12-10-7-13-11(14-8-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2", "smiles": "OC1COC(Cc2ccccc2)OC1"}, {"compound_id": 3456246, "pref_name": "2-ACETAMIDO-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "SLSTYRZZSZYBGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O4/c1-6(15)14-12-9(11(13)17)10(16)7-4-2-3-5-8(7)18-12/h2-5H,1H3,(H2,13,17)(H,14,15)", "smiles": "CC(=O)NC1=C(C(=O)N)C(=O)c2ccccc2O1"}, {"compound_id": 3239382, "pref_name": "C6-DATS", "inchikey": "FMSLBJBLYXJZOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3S/c1-8-3-4-9(2)12-7-10(16(13,14)15)5-6-11(8)12/h5-9H,3-4H2,1-2H3,(H,13,14,15)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2C)C"}, {"compound_id": 3442354, "pref_name": "(DIMETHOXYPHOSPHORYL)(P-TOLYL)METHYL 2-(3-(TRIFLUOROMETHYL)PHENOXY)ACETATE", "inchikey": "YRTNLLDDWHRMIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F3O6P/c1-13-7-9-14(10-8-13)18(29(24,25-2)26-3)28-17(23)12-27-16-6-4-5-15(11-16)19(20,21)22/h4-11,18H,12H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(c1)C(F)(F)F)c2ccc(C)cc2"}, {"compound_id": 3249223, "pref_name": "DELFANTRINE", "inchikey": "VQWXCPNTBSKHJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N4O3S/c1-16(2)22(20,21)11-4-5-13(15)12(10-11)14(19)18-8-6-17(3)7-9-18/h4-5,10H,6-9,15H2,1-3H3", "smiles": "CN(C)[S](=O)(=O)c1ccc(N)c(c1)C(=O)N2CCN(C)CC2"}, {"compound_id": 3257529, "pref_name": "CYTIDYLYL-(5'<U+2192>2')-URIDINE", "inchikey": "LMZJQZFJJNJBSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H24N5O13P/c19-9-1-3-22(17(29)20-9)15-13(28)11(26)8(35-15)6-33-37(31,32)36-14-12(27)7(5-24)34-16(14)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,32)(H2,19,20,29)(H,21,25,30)", "smiles": "O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OC3C(O)C(OC3N4C=CC(=O)NC4=O)CO)C(O)C2O"}, {"compound_id": 3248393, "pref_name": "VALSARTAN ACID", "inchikey": "USAWIVMZUYOXCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)C(=O)O)C3=NNN=N3"}, {"compound_id": 3232644, "pref_name": "M2", "inchikey": "YLISOGVYLXTXCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H29F3N4O4S/c33-32(34,35)26-9-5-23(6-10-26)29-15-16-30(37-29)24-7-13-28(14-8-24)44(42,43)38-27-11-3-22(4-12-27)17-18-36-20-31(40)25-2-1-19-39(41)21-25/h1-15,19,21,31,36,38,40H,16-18,20H2", "smiles": "c1cc(cn(=O)c1)C(CNCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C1=NC(=CC1)c1ccc(cc1)C(F)(F)F)O"}, {"compound_id": 3253316, "pref_name": "1-[2-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]-3-DODECYLPYRROLIDINE-2,5-DIONE", "inchikey": "ATGTYGYDYULSEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H49N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-22-21-23(30)29(24(22)31)20-19-28-18-17-27-16-15-26-14-13-25/h22,26-28H,2-21,25H2,1H3", "smiles": "O=C1N(C(=O)C(C1)CCCCCCCCCCCC)CCNCCNCCNCCN"}, {"compound_id": 3452618, "pref_name": "N'-(1-(2,4-DIBROMOPHENYL)ETHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "VCRBZEVWRXDCPW-BLLMUTORSA-N", "inchi": "InChI=1S/C12H7Br2F3N4OS/c1-5(7-3-2-6(13)4-8(7)14)18-20-11(22)9-10(12(15,16)17)19-21-23-9/h2-4H,1H3,(H,20,22)/b18-5+", "smiles": "C\\C(=N/NC(=O)c1snnc1C(F)(F)F)\\c2ccc(Br)cc2Br"}, {"compound_id": 3231962, "pref_name": "DIMETHYL BIS((3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL)METHYL)MALONATE", "inchikey": "DACLFYHENIWLCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H52O6/c1-31(2,3)23-15-21(16-24(27(23)36)32(4,5)6)19-35(29(38)40-13,30(39)41-14)20-22-17-25(33(7,8)9)28(37)26(18-22)34(10,11)12/h15-18,36-37H,19-20H2,1-14H3", "smiles": "COC(=O)C(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)OC"}, {"compound_id": 3217605, "pref_name": "ETHYL ACETOXYETHOXYACETATE", "inchikey": "ZDJAYWZPAYKSCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O5/c1-3-12-8(10)6-11-4-5-13-7(2)9/h3-6H2,1-2H3", "smiles": "CCOC(=O)COCCOC(=O)C"}, {"compound_id": 3220668, "pref_name": ".BETA.-ALANINE, N-(2-CYANOETHYL)-N-PHENYL-, METHYL ESTER", "inchikey": "CWCYJRVQCBCDTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O2/c1-17-13(16)8-11-15(10-5-9-14)12-6-3-2-4-7-12/h2-4,6-7H,5,8,10-11H2,1H3", "smiles": "COC(=O)CCN(CCC#N)c1ccccc1"}, {"compound_id": 3426955, "pref_name": "5-(BUTYL(6,6-DIMETHYLHEPT-2-EN-4-YNYL)AMINO)-3,4-DIHYDROQUINOLIN-2(1H)-ONE ", "inchikey": "JAFCGPYJCLICIG-VQHVLOKHSA-N", "inchi": "InChI=1S/C22H30N2O/c1-5-6-16-24(17-9-7-8-15-22(2,3)4)20-12-10-11-19-18(20)13-14-21(25)23-19/h7,9-12H,5-6,13-14,16-17H2,1-4H3,(H,23,25)/b9-7+", "smiles": "CCCCN(C\\C=C\\C#CC(C)(C)C)c1cccc2NC(=O)CCc12"}, {"compound_id": 3213696, "pref_name": "3-ALLYL-2-(3-ETHYL-1-METHYL-5-OXO-2-THIOXOIMIDAZOLIDIN-4-YLIDENE)-5-(1-METHYLPYRIDIN-2(1H)-YLIDENE)THIAZOLIDIN-4-ONE", "inchikey": "SORSDDPFXXJCHX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N4O2S2/c1-5-10-22-16(24)14(12-9-7-8-11-19(12)3)26-17(22)13-15(23)20(4)18(25)21(13)6-2/h5,7-9,11H,1,6,10H2,2-4H3", "smiles": "O=C1C(SC(=C2C(=O)N(C(=S)N2CC)C)N1CC=C)=C3C=CC=CN3C"}, {"compound_id": 3214084, "pref_name": "3-METHYLINDOLE", "inchikey": "ZFRKQXVRDFCRJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3", "smiles": "Cc1c[nH]c2ccccc12"}, {"compound_id": 3431996, "pref_name": "1-CHLORO-2-PROPANOL ", "inchikey": "YYTSGNJTASLUOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3", "smiles": "CC(O)CCl"}, {"compound_id": 3243484, "pref_name": "D-GLUCITOL, POLYMER WITH (CHLOROMETHYL)OXIRANE", "inchikey": "FBPFZTCFMRRESA-JGWLITMVSA-N", "inchi": "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1", "smiles": "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.ClCC1CO1;OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C1CO1;OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO;CCCCCCCCC=C/CCCCCCCC(O)=O.OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO;CC(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO;C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O;OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO;CC1CO1.CC2CO2.CC3CO3.CC4CO4.CC5CO5.CC6CO6.OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C7CO7.C8CO8.C9CO9.C%10CO%10.C%11CO%11.C%12CO%12;CCCCCCCCC=C/CCCCCCCC(O)=O.CCCCCCCCC=C/CCCCCCCC(O)=O.CCCCCCCCC=C/CCCCCCCC(O)=O.CCCCCCCCC=C/CCCCCCCC(O)=O.CCCCCCCCC=C/CCCCCCCC(O)=O.OCCOCCO.OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO;CCCCCCCCC=C/CCCCCCCC(O)=O.CCCCCCCCC=C/CCCCCCCC(O)=O.CCCCCCCCC=C/CCCCCCCC(O)=O.OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3245697, "pref_name": "1-AMINO-4-HYDROXY-2-[4-(1-METHYL-1-PHENYLETHYL)PHENOXY]ANTHRAQUINONE, MONOSULPHO DERIVATIVE, MONOSODIUM SALT", "inchikey": "MYOBSOZRFRGEFN-UHFFFAOYSA-N", "inchi": 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{"compound_id": 3261239, "pref_name": "2-HYDROXYDIBENZOFURAN-3-CARBOXYLIC ACID", "inchikey": "QWRCZQZZFQIUEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O4/c14-10-5-8-7-3-1-2-4-11(7)17-12(8)6-9(10)13(15)16/h1-6,14H,(H,15,16)", "smiles": "OC(=O)c1c(O)cc2c(oc3c2cccc3)c1"}, {"compound_id": 3207254, "pref_name": "METHYL BEHENATE", "inchikey": "QSQLTHHMFHEFIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3457983, "pref_name": "N-(4-METHYL-5-(2-(4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)THIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "HFYGVBNPBMGKGF-ROMGYVFFSA-N", "inchi": "InChI=1S/C22H19N5O4S2/c1-13-18(33-21(23-13)24-19(29)14-8-10-16(31-2)11-9-14)20(30)25-26-22-27(17(28)12-32-22)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,25,30)(H,23,24,29)/b26-22-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/SCC(=O)N3c4ccccc4"}, {"compound_id": 3226065, "pref_name": "NITROSULFATHIAZOLE", "inchikey": "CIASIHHEOGXVOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N3O4S2/c13-12(14)7-1-3-8(4-2-7)18(15,16)11-9-10-5-6-17-9/h1-6H,(H,10,11)", "smiles": "[O-][N+](=O)c1ccc(cc1)[S](=O)(=O)Nc2sccn2"}, {"compound_id": 2321140, "pref_name": "DIPIVEFRIN", "inchikey": "OCUJLLGVOUDECM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3", "smiles": "CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1"}, {"compound_id": 3455772, "pref_name": "3-CHLORO-6-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)PYRIDAZINE", "inchikey": "OVXSFTFBSBIDMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN4/c1-6-5-7(2)14(13-6)9-4-3-8(10)11-12-9/h3-5H,1-2H3", "smiles": "Cc1cc(C)n(n1)c2ccc(Cl)nn2"}, {"compound_id": 3241170, "pref_name": "3-(4-MORPHOLINYLMETHOXY)-1,2-BENZISOTHIAZOLE", "inchikey": "LREZZORMGAZWDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2S/c1-2-4-11-10(3-1)12(13-17-11)16-9-14-5-7-15-8-6-14/h1-4H,5-9H2", "smiles": "C(Oc1nsc2ccccc12)N1CCOCC1"}, {"compound_id": 3427740, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(4-ETHYLPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "RXKWCSFAWJEECE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29N7O/c1-3-5-10-26-31-35(23-17-13-20(4-2)14-18-23)28(36)34(26)19-21-11-15-22(16-12-21)24-8-6-7-9-25(24)27-29-32-33-30-27/h6-9,11-18H,3-5,10,19H2,1-2H3,(H,29,30,32,33)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(CC)cc5"}, {"compound_id": 3235317, "pref_name": "TOMELUKAST", "inchikey": "MWYHLEQJTQJHSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)", "smiles": "CCCC1=C(OCCCCC2=NN=NN2)C=CC(C(C)=O)=C1O;CCCc1c(O)c(ccc1OCCCCc2n[nH]nn2)C(C)=O"}, {"compound_id": 3242360, "pref_name": "CYCLOHEXANEMETHANOL, .ALPHA.,.ALPHA.-DIMETHYL-", "inchikey": "SSZWOQANOUHNLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-9(2,10)8-6-4-3-5-7-8/h8,10H,3-7H2,1-2H3", "smiles": "CC(C)(O)C1CCCCC1"}, {"compound_id": 3202700, "pref_name": "TETRAPROPYLENEBENZENESULPHONIC ACID, SODIUM SALT", "inchikey": "AVWQQPYHYQKEIZ-UHFFFAOYSA-K", "inchi": "InChI=1S/3C18H30O3S.3Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;;;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);12,14-16H,2-11,13H2,1H3,(H,19,20,21);13-16H,2-12H2,1H3,(H,19,20,21);;;/q;;;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].CCCCCCCCCCCCC1=CC=C(C=C1)S([O-])(=O)=O.CCCCCCCCCCCCC1=CC(=CC=C1)S([O-])(=O)=O.CCCCCCCCCCCCC1=CC=CC=C1S([O-])(=O)=O"}, {"compound_id": 3438338, "pref_name": "3-(5-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)ANILINE", "inchikey": "QZOFLSWAOLIEQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N5/c1-17-24(23-16-22(27-28-23)19-11-8-12-20(26)15-19)25(18-9-4-2-5-10-18)30(29-17)21-13-6-3-7-14-21/h2-15,23,28H,16,26H2,1H3", "smiles": "Cc1nn(c2ccccc2)c(c3ccccc3)c1C4CC(=NN4)c5cccc(N)c5"}, {"compound_id": 3205832, "pref_name": "4-CYANOBENZOIC ACID", "inchikey": "ADCUEPOHPCPMCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)", "smiles": "OC(=O)c1ccc(cc1)C#N"}, {"compound_id": 3235061, "pref_name": "3-CHLORO-3-(4-CHLOROPHENYL)METHACRYLALDEHYDE", "inchikey": "BHJZUQREERYDNK-YFHOEESVSA-N", "inchi": "InChI=1/C10H8Cl2O/c1-7(6-13)10(12)8-2-4-9(11)5-3-8/h2-6H,1H3", "smiles": "O=CC(=C(Cl)C1=CC=C(Cl)C=C1)C"}, {"compound_id": 3250341, "pref_name": "ETHYL DIBUNATE", "inchikey": "ZAMACTJOCIFTPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28O3S/c1-8-23-24(21,22)18-13-16(20(5,6)7)12-14-11-15(19(2,3)4)9-10-17(14)18/h9-13H,8H2,1-7H3", "smiles": "CCOS(=O)(=O)c1cc(cc2cc(ccc12)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3454750, "pref_name": "(E)-METHYL 2-(2-((2-(2,4-DIMETHYLPHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "KWOLGJXSVLVVAY-XMHGGMMESA-N", "inchi": "InChI=1S/C25H24F3N3O4/c1-15-9-10-20(16(2)11-15)29-24-30-21(25(26,27)28)12-22(31-24)35-13-17-7-5-6-8-18(17)19(14-33-3)23(32)34-4/h5-12,14H,13H2,1-4H3,(H,29,30,31)/b19-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3ccc(C)cc3C)n2)C(F)(F)F"}, {"compound_id": 3232995, "pref_name": "3-(5H-DIBENZO[A,D]CYCLOHEPTEN-5-YLIDENE)PROPYL(METHYL)AMMONIUM CHLORIDE", "inchikey": "UZMPCPFDZYTEJG-UHFFFAOYSA-N", "inchi": "InChI=1/C19H19N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-13,20H,6,14H2,1H3;1H", "smiles": "[Cl-].C=1C=CC2=C(C1)C=CC=3C=CC=CC3C2=CCC[NH2+]C"}, {"compound_id": 3213324, "pref_name": "2-BROMO-4-METHOXYPHENOL", "inchikey": "LTMSUXSPKZRMAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3", "smiles": "COc1ccc(O)c(Br)c1"}, {"compound_id": 3217087, "pref_name": "PHENOL, 2-(ETHYLTHIO)-", "inchikey": "CSJBSYKCAKKLKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10OS/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3", "smiles": "CCSc1c(O)cccc1"}, {"compound_id": 3205663, "pref_name": "DICYCLOHEXYL SULPHIDE", "inchikey": "FTAORUVBXKFVDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-12H,1-10H2", "smiles": "C1CCC(CC1)SC1CCCCC1"}, {"compound_id": 3255127, "pref_name": "3-(BROMOMETHYL)HEPTANE", "inchikey": "NZWIYPLSXWYKLH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17Br/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3", "smiles": "BrCC(CC)CCCC"}, {"compound_id": 3259391, "pref_name": "P-(PHENYLTHIO)BENZYL ALCOHOL", "inchikey": "PGOAWMRWDZJQTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9,14H,10H2", "smiles": "OCc1ccc(Sc2ccccc2)cc1"}, {"compound_id": 3199012, "pref_name": "DIISOOCTYL FUMARATE", "inchikey": "QIGLLCHDIZAZFE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H36O4/c1-17(2)11-7-5-9-15-23-19(21)13-14-20(22)24-16-10-6-8-12-18(3)4/h13-14,17-18H,5-12,15-16H2,1-4H3", "smiles": "CC(C)CCCCCOC(=O)C=CC(=O)OCCCCCC(C)C"}, {"compound_id": 3454336, "pref_name": "2-CHLORO-N-(1,3-DIETHYL-1-METHYL-2,3-DIHYDRO-1H-INDEN-4-YL)NICOTINAMIDE", "inchikey": "RMJYIGSZMFOADY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O/c1-4-13-12-20(3,5-2)15-9-6-10-16(17(13)15)23-19(24)14-8-7-11-22-18(14)21/h6-11,13H,4-5,12H2,1-3H3,(H,23,24)", "smiles": "CCC1CC(C)(CC)c2cccc(NC(=O)c3cccnc3Cl)c12"}, {"compound_id": 3454457, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-3-METHYLPENTANAMIDE", "inchikey": "HCBPKHMSUYDAJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN2O/c1-4-10(2)14(9-17)15(19)18-11(3)12-5-7-13(16)8-6-12/h5-8,10-11,14H,4H2,1-3H3,(H,18,19)", "smiles": "CCC(C)C(C#N)C(=O)NC(C)c1ccc(Cl)cc1"}, {"compound_id": 3212859, "pref_name": "2-[3-[2-(ACRYLOYLOXY)PROPOXY]-[2-(2-HYDROXYPROPOXY)]PROPOXY]-1-METHYLETHYL 2-[2,3-BIS[2-(ACRYLOYLOXY)PROPOXY]PROPOXY]-1-METHYLETHYL ADIPATE", "inchikey": "GVYQAJWGTUTZNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H64O17/c1-10-34(41)52-28(5)20-46-18-17-39(50-19-27(4)40)51-24-32(9)56-38(45)16-14-13-15-37(44)55-30(7)22-48-26-33(49-23-31(8)54-36(43)12-3)25-47-21-29(6)53-35(42)11-2/h10-12,27-33,39-40H,1-3,13-26H2,4-9H3", "smiles": "CC(O)COC(CCOCC(C)OC(=O)C=C)OCC(C)OC(=O)CCCCC(=O)OC(C)COCC(COCC(C)OC(=O)C=C)OCC(C)OC(=O)C=C"}, {"compound_id": 2320168, "pref_name": "BI-671800", "inchikey": "XEOSTBFUCNZKGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35)", "smiles": "CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O"}, {"compound_id": 3229683, "pref_name": "9,10-ANTHRACENEDIONE, 2-[[4-(PHENYLMETHYL)PHENYL]METHYL]-", "inchikey": "YEQYGMGQQWXARK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20O2/c29-27-23-8-4-5-9-24(23)28(30)26-18-22(14-15-25(26)27)17-21-12-10-20(11-13-21)16-19-6-2-1-3-7-19/h1-15,18H,16-17H2", "smiles": "O=C1c2c(cccc2)C(=O)c2c1ccc(Cc1ccc(Cc3ccccc3)cc1)c2"}, {"compound_id": 3454529, "pref_name": "(22S,23S)3ALPHA-AMINO-22,23-DIHYDROXY-6,7-SECO-5ALPHA-STIGMASTA-6,7-LACTONE", "inchikey": "OOROCXVQSYCTLY-XXLUQQGRSA-N", "inchi": "InChI=1S/C29H51NO4/c1-7-19(16(2)3)26(32)25(31)17(4)21-8-9-22-20-15-34-27(33)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-26,31-32H,7-15,30H2,1-6H3/t17-,18+,19-,20-,21+,22-,23-,24+,25-,26-,28+,29+/m0/s1", "smiles": "CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3256086, "pref_name": "BAKRINE", "inchikey": "XCWZYOYOICBJOT-VBKFSLOCSA-N", "inchi": "InChI=1S/C15H15NO/c1-12(14-9-5-6-10-15(14)17)16-11-13-7-3-2-4-8-13/h2-10,14H,11H2,1H3/b16-12-", "smiles": "CC(NCc1ccccc1)=C/2C=CC=CC2=O"}, {"compound_id": 3247925, "pref_name": "TRIMETHYLAZANIUM", "inchikey": "GETQZCLCWQTVFV-UHFFFAOYSA-O", "inchi": "InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1", "smiles": "C[NH+](C)C"}, {"compound_id": 3431786, "pref_name": "MONOSULFURON ESTER", "inchikey": "VGBNSONMEGTIDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20)", "smiles": "COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nccc(C)n2"}, {"compound_id": 3258666, "pref_name": "2-(HYDROXYMETHYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE", "inchikey": "PZWPTWZDBJUEMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4S/c10-5-9-8(11)6-3-1-2-4-7(6)14(9,12)13/h1-4,10H,5H2", "smiles": "OCN1C(=O)c2c(cccc2)S1(=O)=O"}, {"compound_id": 3445343, "pref_name": "4-((3-METHYL-4-(2-(PYRIDIN-3-YLMETHYLAMINO)ETHOXY)BENZOFURAN-2-YL)METHOXY)BENZONITRILE", "inchikey": "UKSBNOOMWVYFOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N3O3/c1-18-24(17-30-21-9-7-19(14-26)8-10-21)31-23-6-2-5-22(25(18)23)29-13-12-28-16-20-4-3-11-27-15-20/h2-11,15,28H,12-13,16-17H2,1H3", "smiles": "Cc1c(COc2ccc(cc2)C#N)oc3cccc(OCCNCc4cccnc4)c13"}, {"compound_id": 3204201, "pref_name": "1H-PERFLUOROOCT-1-YNE", "inchikey": "QRRGZVPIVBHZCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HF13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#C"}, {"compound_id": 3199383, "pref_name": "2H-NAPHTHO[1,2-D]TRIAZOLE-6,8-DISULFONIC ACID, 2-(4-AMINOPHENYL)-", "inchikey": "YEQGESKQWPUAHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4O6S2/c17-9-1-3-10(4-2-9)20-18-14-6-5-12-13(16(14)19-20)7-11(27(21,22)23)8-15(12)28(24,25)26/h1-8H,17H2,(H,21,22,23)(H,24,25,26)", "smiles": "Nc1ccc(cc1)n1nc2ccc3c(cc(cc3S(=O)(=O)O)S(=O)(=O)O)c2n1"}, {"compound_id": 3239472, "pref_name": "[MDHA-CYS7]MC-YR", "inchikey": "GCAHWPNUAYNFOD-PJRXKZDCSA-N", "inchi": "InChI=1S/C55H79N11O15S/c1-29(24-30(2)43(81-7)26-34-12-9-8-10-13-34)15-20-38-31(3)46(69)63-40(53(77)78)21-22-44(68)66(6)42(28-82-27-37(56)52(75)76)51(74)60-33(5)48(71)64-41(25-35-16-18-36(67)19-17-35)50(73)65-45(54(79)80)32(4)47(70)62-39(49(72)61-38)14-11-23-59-55(57)58/h8-10,12-13,15-20,24,30-33,37-43,45,67H,11,14,21-23,25-28,56H2,1-7H3,(H,60,74)(H,61,72)(H,62,70)(H,63,69)(H,64,71)(H,65,73)(H,75,76)(H,77,78)(H,79,80)(H4,57,58,59)/b20-15+,29-24+/t30-,31-,32-,33+,37-,38-,39-,40+,41-,42?,43-,45+/m0/s1", "smiles": "O=C(N(C1([H])CSC[C@@H](C(O)=O)N)C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](NC([C@@H](C)NC1=O)=O)CC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3439467, "pref_name": "4-[3-(4-BROMOPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]-1-(4-FLUOROPHENYL)-7,7-DIMETHYL-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "IYLWSTZEYSOJID-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H27BrFN3O2/c1-32(2)17-27-30(28(38)18-32)25(16-29(39)37(27)24-14-12-22(34)13-15-24)26-19-36(23-6-4-3-5-7-23)35-31(26)20-8-10-21(33)11-9-20/h3-15,19,25H,16-18H2,1-2H3", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C(=O)CC2c3cn(nc3c4ccc(Br)cc4)c5ccccc5)c6ccc(F)cc6"}, {"compound_id": 3211232, "pref_name": "DIPOTASSIUM OCTADEC-2-ENYLSUCCINATE", "inchikey": "KBODHJSZTFLROJ-UHFFFAOYSA-L", "inchi": "InChI=1/C22H40O4.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;;/h16-17,20H,2-15,18-19H2,1H3,(H,23,24)(H,25,26);;/q;2*+1/p-2", "smiles": "[K+].[K+].O=C([O-])CC(C(=O)[O-])CC=CCCCCCCCCCCCCCCC"}, {"compound_id": 2319963, "pref_name": "RADIUM", "inchikey": "HCWPIIXVSYCSAN-UHFFFAOYSA-N", "inchi": "InChI=1S/Ra", "smiles": "[Ra]"}, {"compound_id": 3216450, "pref_name": "1,2-BENZENEDIOL, 3,4,5,6-TETRABROMO-", "inchikey": "OAUWOBSDSJNJQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H", "smiles": "Oc1c(O)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3225423, "pref_name": "2-ETHYLHEXYL 4-(4-CHLORO-2-METHYLPHENOXY)BUTYRATE", "inchikey": "SOEMOICFERWGCW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H29ClO3/c1-4-6-8-16(5-2)14-23-19(21)9-7-12-22-18-11-10-17(20)13-15(18)3/h10-11,13,16H,4-9,12,14H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CCCOC1=CC=C(Cl)C=C1C"}, {"compound_id": 3260269, "pref_name": "PROTOHYPERICIN", "inchikey": "YLILOANQCQKPOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,31-36H,1-2H3", "smiles": "CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C3=C1C2=C1C2=C(C(O)=CC(C)=C2)C(=O)C2=C(O)C=C(O)C3=C12"}, {"compound_id": 3217758, "pref_name": "4-PHENYLPIPERIDIN-4-OL", "inchikey": "KQKFQBTWXOGINC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO/c13-11(6-8-12-9-7-11)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2", "smiles": "OC1(CCNCC1)c1ccccc1"}, {"compound_id": 3204296, "pref_name": "PROPANOCAINE", "inchikey": "VPRGXNLHFBBDFS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H25NO2/c1-3-21(4-2)16-15-19(17-11-7-5-8-12-17)23-20(22)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3", "smiles": "O=C(OC(C=1C=CC=CC1)CCN(CC)CC)C=2C=CC=CC2"}, {"compound_id": 3244917, "pref_name": "2-ETHOXY-4,6-DICHLOROPYRIMIDINE", "inchikey": "CVMAOIALLIBNNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl2N2O/c1-2-11-6-9-4(7)3-5(8)10-6/h3H,2H2,1H3", "smiles": "CCOc1nc(Cl)cc(Cl)n1"}, {"compound_id": 3219457, "pref_name": "MANNOSULFAN", "inchikey": "UUVIQYKKKBJYJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O14S4/c1-25(13,14)21-5-7(23-27(3,17)18)9(11)10(12)8(24-28(4,19)20)6-22-26(2,15)16/h7-12H,5-6H2,1-4H3", "smiles": "C[S](=O)(=O)OCC(O[S](C)(=O)=O)C(O)C(O)C(CO[S](C)(=O)=O)O[S](C)(=O)=O"}, {"compound_id": 3195489, "pref_name": "CYCLOHEXANE-1,1-DIETHANOL", "inchikey": "WFUUAJVRMXKBBI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c11-8-6-10(7-9-12)4-2-1-3-5-10/h11-12H,1-9H2", "smiles": "OCCC1(CCO)CCCCC1"}, {"compound_id": 3434330, "pref_name": "1,1'-(PIPERAZINE-1,4-DIYLBIS(METHYLENE))BIS(4-(2-FLUOROBENZYLIDENEAMINO)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE)", "inchikey": "SVAAUDLMCWDSPB-UUCTZZFFSA-N", "inchi": "InChI=1S/C26H22F8N10S2/c27-19-7-3-1-5-17(19)13-35-43-21(25(29,30)31)37-41(23(43)45)15-39-9-11-40(12-10-39)16-42-24(46)44(22(38-42)26(32,33)34)36-14-18-6-2-4-8-20(18)28/h1-8,13-14H,9-12,15-16H2/b35-13+,36-14+", "smiles": "Fc1ccccc1\\C=N\\N2C(=S)N(CN3CCN(CN4N=C(N(\\N=C\\c5ccccc5F)C4=S)C(F)(F)F)CC3)N=C2C(F)(F)F"}, {"compound_id": 3448650, "pref_name": "3-METHOXY(PHENYL)THIOPHOSPHORYLAMIDO-2-(2',3',4',6'-TETRA-O-ACETYL-BETA-D-GLUCOPYRANOSYL-1'-IMINO)THIAZOLIDINE-4-ONE", "inchikey": "HUWHIYILOYTEMM-OCKTXSBOSA-N", "inchi": "InChI=1S/C24H30N3O11PS2/c1-13(28)34-11-18-20(35-14(2)29)21(36-15(3)30)22(37-16(4)31)23(38-18)25-24-27(19(32)12-41-24)26-39(40,33-5)17-9-7-6-8-10-17/h6-10,18,20-23H,11-12H2,1-5H3,(H,26,40)/b25-24+/t18-,20-,21+,22-,23-,39?/m1/s1", "smiles": "COP(=S)(NN1C(=O)CS/C/1=N/[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)c3ccccc3"}, {"compound_id": 3223440, "pref_name": "DIMABEFYLLINE", "inchikey": "VUCZRCBQVXTIIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N5O2/c1-18(2)12-7-5-11(6-8-12)9-21-10-17-14-13(21)15(22)20(4)16(23)19(14)3/h5-8,10H,9H2,1-4H3", "smiles": "CN(C)c1ccc(Cn2cnc3N(C)C(=O)N(C)C(=O)c23)cc1"}, {"compound_id": 3451615, "pref_name": "P-CHLORO-BENZOYL-SELENOSEMICARBAZIDE", "inchikey": "RJCOUFVXWYHHRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClN3OSe/c9-6-3-1-5(2-4-6)7(13)11-12-8(10)14/h1-4H,(H,11,13)(H3,10,12,14)", "smiles": "NC(=[Se])NNC(=O)c1ccc(Cl)cc1"}, {"compound_id": 2320752, "pref_name": "NAFTIFINE", "inchikey": "OZGNYLLQHRPOBR-DHZHZOJOSA-N", "inchi": "InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+", "smiles": "CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12"}, {"compound_id": 3248053, "pref_name": "2,2-DIETHOXYETHYL(DIETHYL)AMINE", "inchikey": "HNFUIXOBWCFVAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H23NO2/c1-5-11(6-2)9-10(12-7-3)13-8-4/h10H,5-9H2,1-4H3", "smiles": "O(CC)C(OCC)CN(CC)CC"}, {"compound_id": 3208921, "pref_name": "2,3,4,6-TETRACHLORODIBENZOFURAN", "inchikey": "JNVHSHPAAMRSKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-7-3-1-2-5-6-4-8(14)9(15)10(16)12(6)17-11(5)7/h1-4H", "smiles": "ClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=CC=C1;Clc1cccc2c1oc3c(Cl)c(Cl)c(Cl)cc23"}, {"compound_id": 3247659, "pref_name": "PODOPHYLLOTOXONE", "inchikey": "ISCQYPPCSYRZOT-BKTGTZMESA-N", "smiles": "COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5"}, {"compound_id": 3206136, "pref_name": "TRITICONAZOLE", "inchikey": "PPDBOQMNKNNODG-ZROIWOOFSA-N", "inchi": "InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9-", "smiles": "CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1"}, {"compound_id": 3236011, "pref_name": "BUTANAMIDE, N-(2,5-DICHLOROPHENYL)-3-OXO-", "inchikey": "HLMZZYYGOKOOTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl2NO2/c1-6(14)4-10(15)13-9-5-7(11)2-3-8(9)12/h2-3,5H,4H2,1H3,(H,13,15)", "smiles": "CC(=O)CC(=O)Nc1c(Cl)ccc(Cl)c1"}, {"compound_id": 3199962, "pref_name": "HEXANE, 3-ETHYL-2-METHYL-", "inchikey": "MVLOWDRGPHBNNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20/c1-5-7-9(6-2)8(3)4/h8-9H,5-7H2,1-4H3", "smiles": "CCCC(CC)C(C)C"}, {"compound_id": 3451533, "pref_name": "4-METHYL-2-[(4-CHLORO-BENZOYL)-N,N-DIACETYL-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "UYLLUPJXFKCNQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClN3O3Se/c1-9-8-23-15(17-9)19(11(3)21)18(10(2)20)14(22)12-4-6-13(16)7-5-12/h4-8H,1-3H3", "smiles": "CC(=O)N(N(C(=O)C)C1=NC(=C[Se]1)C)C(=O)c2ccc(Cl)cc2"}, {"compound_id": 3258024, "pref_name": "(3,4-DIHYDRO-2H-1-BENZOTHIOPYRAN-4-YL)AMMONIUM CHLORIDE", "inchikey": "TXPWNJPROMVYBG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NS.ClH/c10-8-5-6-11-9-4-2-1-3-7(8)9;/h1-4,8H,5-6,10H2;1H", "smiles": "[Cl-].S1C=2C=CC=CC2C([NH3+])CC1"}, {"compound_id": 3220061, "pref_name": "FURAN-2,5-DICARBALDEHYDE", "inchikey": "PXJJKVNIMAZHCB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H", "smiles": "O=CC=1OC(C=O)=CC1"}, {"compound_id": 3196657, "pref_name": "CARPERONE", "inchikey": "HJSFDYCHYVGVDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27FN2O3/c1-14(2)21-19(24)25-17-9-12-22(13-10-17)11-3-4-18(23)15-5-7-16(20)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,24)", "smiles": "CC(C)NC(=O)OC1CCN(CCCC(=O)c2ccc(F)cc2)CC1"}, {"compound_id": 3254952, "pref_name": "PIPERIDIN-4-OL", "inchikey": "HDOWRFHMPULYOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO/c7-5-1-3-6-4-2-5/h5-7H,1-4H2", "smiles": "OC1CC[NH2+]CC1"}, {"compound_id": 3205508, "pref_name": "4-CHLOROCHALCONE", "inchikey": "ABGIIXRNMHUKII-DHZHZOJOSA-N", "inchi": "InChI=1/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H", "smiles": "O=C(C=CC1=CC=C(Cl)C=C1)C=2C=CC=CC2"}, {"compound_id": 3228621, "pref_name": "5-ETHYL-2-FURALDEHYDE", "inchikey": "XADGZBXFWQHBDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3", "smiles": "CCc1ccc(o1)C=O"}, {"compound_id": 3258094, "pref_name": "DODECANOIC ACID, 2-HYDROXY-1-(HYDROXYMETHYL)ETHYL ESTER", "inchikey": "ZUCMOZYYSZYRRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-14(12-16)13-17/h14,16-17H,2-13H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OC(CO)CO"}, {"compound_id": 3211930, "pref_name": "4,9-EPOXYCEVANE-3,4,14,15,16,20-HEXOL (ZYGADENINE)", "inchikey": "NPNDUIMQBJIGQS-IDFKWMMPSA-N", "inchi": "InChI=1S/C27H43NO7/c1-13-4-7-18-24(3,32)20-14(12-28(18)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)35-25/h13-22,29-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1", "smiles": "C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)(C)O"}, {"compound_id": 3456195, "pref_name": "4-METHOXYPHENYL DIMETHYLCARBAMATE", "inchikey": "PNEKGBNXUVVVSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-11(2)10(12)14-9-6-4-8(13-3)5-7-9/h4-7H,1-3H3", "smiles": "COc1ccc(OC(=O)N(C)C)cc1"}, {"compound_id": 3435840, "pref_name": "3-[(2E)-3-(4-BROMOPHENYL)PROP-2-ENOYL]-4-HYDROXY-2(H)-CHROMEN-2-ONE", "inchikey": "ZTPOPKVSEWJHLT-JXMROGBWSA-N", "inchi": "InChI=1S/C18H11BrO4/c19-12-8-5-11(6-9-12)7-10-14(20)16-17(21)13-3-1-2-4-15(13)23-18(16)22/h1-10,21H/b10-7+", "smiles": "OC1=C(C(=O)\\C=C\\c2ccc(Br)cc2)C(=O)Oc3ccccc13"}, {"compound_id": 3218952, "pref_name": "(R)-3-PHENYLLACTIC ACID", "inchikey": "VOXXWSYKYCBWHO-MRVPVSSYSA-N", "inchi": "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)", "smiles": "O[C@H](Cc1ccccc1)C(=O)O"}, {"compound_id": 3442141, "pref_name": "(+)-2'-HYDROXYETHYL-2-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]-3-PHENYLPROPANATE", "inchikey": "SUTUAENADRXWJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30ClN5O5/c1-3-28(15-19-9-10-22(25)26-14-19)23-21(30(33)34)16-29(17-27(23)2)20(24(32)35-12-11-31)13-18-7-5-4-6-8-18/h4-10,14,20,31H,3,11-13,15-17H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)C(Cc3ccccc3)C(=O)OCCO)[N+](=O)[O-]"}, {"compound_id": 3212082, "pref_name": "ACETOPHENONE, 2',2'''-(2-HYDROXYTRIMETHYLENEDIOXY)BIS(6-HYDROXY-", "inchikey": "RUOPAUDVYRHXDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O7/c1-11(20)18-14(23)5-3-7-16(18)25-9-13(22)10-26-17-8-4-6-15(24)19(17)12(2)21/h3-8,13,22-24H,9-10H2,1-2H3", "smiles": "CC(=O)c1c(O)cccc1OCC(O)COc1cccc(O)c1C(C)=O"}, {"compound_id": 3260568, "pref_name": "4-HYDROXY-3-NITROBENZENESULPHONIC ACID", "inchikey": "JBMAUZQHVVHPEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,11,12,13)", "smiles": "Oc1ccc(cc1[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3448246, "pref_name": "5-METHYL-2-(2,2-DICHLORO-1,3,3-TRIMETHYLCYCLOPROPANECARBONYL)-3(2H)-ISOXAZOLONE", "inchikey": "HYUXKFODPRUNKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13Cl2NO3/c1-6-5-7(15)14(17-6)8(16)10(4)9(2,3)11(10,12)13/h5H,1-4H3", "smiles": "CC1=CC(=O)N(O1)C(=O)C2(C)C(C)(C)C2(Cl)Cl"}, {"compound_id": 3245213, "pref_name": "BB-3497", "inchikey": "AVDLWYHBABSSHC-CHWSQXEVSA-N", "inchi": "InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1", "smiles": "CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C"}, {"compound_id": 3228433, "pref_name": "SR 27417", "inchikey": "VVBFISAUNSXQGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H40N4S/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22/h9-11,14-16,18-21H,12-13,17H2,1-8H3", "smiles": "CC(C)c1cc(C(C)C)c(c2csc(n2)N(CCN(C)C)Cc3cccnc3)c(c1)C(C)C"}, {"compound_id": 3242436, "pref_name": "1,1'-(OCTANE-1,8-DIYL)BISIMIDAZOLIDINE-2,4-DIONE", "inchikey": "NQSOSHMQQKIGLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N4O4/c19-11-9-17(13(21)15-11)7-5-3-1-2-4-6-8-18-10-12(20)16-14(18)22/h1-10H2,(H,15,19,21)(H,16,20,22)", "smiles": "O=C1CN(CCCCCCCCN2CC(=O)NC2=O)C(=O)N1"}, {"compound_id": 3455339, "pref_name": "2-CHLORO-N-(1,3-DIMETHYL-1H-PYRAZOL-5-YL)-N-(1-PHENYLVINYL)ACETAMIDE", "inchikey": "DGPLVZKEROTLMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClN3O/c1-11-9-14(18(3)17-11)19(15(20)10-16)12(2)13-7-5-4-6-8-13/h4-9H,2,10H2,1,3H3", "smiles": "Cc1cc(N(C(=O)CCl)C(=C)c2ccccc2)n(C)n1"}, {"compound_id": 3224393, "pref_name": "3-PHENYL-1-PROPANOL", "inchikey": "VAJVDSVGBWFCLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2", "smiles": "OCCCc1ccccc1"}, {"compound_id": 3224616, "pref_name": "BROXYQUINOLINE", "inchikey": "ZDASUJMDVPTNTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H", "smiles": "Oc1c(Br)cc(Br)c2cccnc12"}, {"compound_id": 3245756, "pref_name": "3-CHLOROPROPYLTRIMETHOXYSILANE", "inchikey": "OXYZDRAJMHGSMW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15ClO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4-6H2,1-3H3", "smiles": "ClCCC[Si](OC)(OC)OC"}, {"compound_id": 3430290, "pref_name": "SID103904339 ", "inchikey": "GEGCXGMFUYJULA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N6O/c1-13-4-3-5-16(10-13)25-21(28)24-15-8-6-14(7-9-15)17-11-23-12-18-19(17)20(22)26-27(18)2/h3-12H,1-2H3,(H2,22,26)(H2,24,25,28)", "smiles": "Cc1cccc(NC(=O)Nc2ccc(cc2)c3cncc4c3c(N)nn4C)c1"}, {"compound_id": 3453064, "pref_name": "1-(4-ACETYLPHENYL)-4-(4-FLUOROBENZYLIDENE)-2-METHYL-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "SUXUXPNZVHTIQS-WOJGMQOQSA-N", "inchi": "InChI=1S/C19H15FN2O2/c1-12(23)15-5-9-17(10-6-15)22-13(2)21-18(19(22)24)11-14-3-7-16(20)8-4-14/h3-11H,1-2H3/b18-11+", "smiles": "CC(=O)c1ccc(cc1)N2C(=N\\C(=C\\c3ccc(F)cc3)\\C2=O)C"}, {"compound_id": 3442716, "pref_name": "(3S)-ETHYL 3-(7-(3-ETHOXY-1-((3AR,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)HEPTYLAMINO)-3-((6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "CYYZRHCIBDILLS-DLHQLQPPSA-N", "inchi": "InChI=1S/C33H58N2O12/c1-9-40-22(36)18-20(24-26(38-7)28-30(42-24)46-32(3,4)44-28)34-16-14-12-11-13-15-17-35-21(19-23(37)41-10-2)25-27(39-8)29-31(43-25)47-33(5,6)45-29/h20-21,24-31,34-35H,9-19H2,1-8H3/t20?,21?,24-,25+,26+,27-,28-,29+,30-,31+", "smiles": "CCOC(=O)CC(NCCCCCCCNC(CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC"}, {"compound_id": 3195753, "pref_name": "BENZYLTHIOUREA", "inchikey": "UCGFRIAOVLXVKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)", "smiles": "NC(=S)NCc1ccccc1"}, {"compound_id": 3195882, "pref_name": "ETHYL 6-ETHYLIDENE-2,2,5-TRIMETHYLCYCLOHEXANECARBOXYLATE", "inchikey": "DGWVYBNIXRBVCF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-6-11-10(3)8-9-14(4,5)12(11)13(15)16-7-2/h6,10,12H,7-9H2,1-5H3", "smiles": "O=C(OCC)C1C(=CC)C(C)CCC1(C)C"}, {"compound_id": 3430761, "pref_name": "3-(4-AMINO-7-(3-(2-(2-METHOXYETHYLAMINO)ETHOXY)PHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)PHENOL", "inchikey": "ZCBZLGIMUDCCMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O3/c1-30-10-8-25-9-11-31-19-7-3-5-17(13-19)28-14-20(16-4-2-6-18(29)12-16)21-22(24)26-15-27-23(21)28/h2-7,12-15,25,29H,8-11H2,1H3,(H2,24,26,27)", "smiles": "COCCNCCOc1cccc(c1)n2cc(c3cccc(O)c3)c4c(N)ncnc24"}, {"compound_id": 3259407, "pref_name": "OXACYCLOUNDECANE-2,11-DIONE", "inchikey": "YOURXVGYNVXQKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O3/c11-9-7-5-3-1-2-4-6-8-10(12)13-9/h1-8H2", "smiles": "O=C1CCCCCCCCC(=O)O1"}, {"compound_id": 3438930, "pref_name": "DI(P-TOLYL)(2-MORPHOLINOETHOXY)METHANE", "inchikey": "CMZLWBAHCYKTEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO2/c1-17-3-7-19(8-4-17)21(20-9-5-18(2)6-10-20)24-16-13-22-11-14-23-15-12-22/h3-10,21H,11-16H2,1-2H3", "smiles": "Cc1ccc(cc1)C(OCCN2CCOCC2)c3ccc(C)cc3"}, {"compound_id": 3428148, "pref_name": "N-(3-((1H-IMIDAZOL-4-YL)METHYL)-2-METHYLPHENYL)ETHANESULFONAMIDE ", "inchikey": "HZHOPJIZCQDHMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O2S/c1-3-19(17,18)16-13-6-4-5-11(10(13)2)7-12-8-14-9-15-12/h4-6,8-9,16H,3,7H2,1-2H3,(H,14,15)", "smiles": "CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1C"}, {"compound_id": 3460381, "pref_name": "7-(4-CYCLOHEXYLAMINOMETHYL-[1,2,3]TRIAZOL-1-YL)-1-CYCLOPROPYL-6-FLUORO-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "YXIVHBBMEYEBKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24FN5O3/c23-18-8-16-19(27(15-6-7-15)12-17(21(16)29)22(30)31)9-20(18)28-11-14(25-26-28)10-24-13-4-2-1-3-5-13/h8-9,11-13,15,24H,1-7,10H2,(H,30,31)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(CNC5CCCCC5)nn4"}, {"compound_id": 3194061, "pref_name": "4-NITROTOLUENE", "inchikey": "ZPTVNYMJQHSSEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3", "smiles": "Cc1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3253879, "pref_name": "L-GLUCITOL", "inchikey": "FBPFZTCFMRRESA-FSIIMWSLSA-N", "inchi": "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1", "smiles": "OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO"}, {"compound_id": 3249084, "pref_name": "2,4-DIBROMOPHENYL DIPHENYL PHOSPHATE", "inchikey": "WMEJWPBOSMFMII-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Br2O4P/c19-14-11-12-18(17(20)13-14)24-25(21,22-15-7-3-1-4-8-15)23-16-9-5-2-6-10-16/h1-13H", "smiles": "Brc1cc(Br)c(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1"}, {"compound_id": 3216625, "pref_name": "1-METHOXY-4-METHYL-2-NITROBENZENE", "inchikey": "LGNMURXRPLMVJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5H,1-2H3", "smiles": "COc1ccc(C)cc1[N+](=O)[O-]"}, {"compound_id": 3195036, "pref_name": "4-HYDROXY-3-PYRIDINESULPHONIC ACID", "inchikey": "AZRCSTMIVMQIPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO4S/c7-4-1-2-6-3-5(4)11(8,9)10/h1-3H,(H,6,7)(H,8,9,10)", "smiles": "OS(=O)(=O)c1c[nH]ccc1=O"}, {"compound_id": 3262335, "pref_name": "FLUORESONE", "inchikey": "PRNNIHPVNFPWAH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9FO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3", "smiles": "O=S(=O)(C1=CC=C(F)C=C1)CC"}, {"compound_id": 3217224, "pref_name": "MERCAPTOPROPANEDIOL", "inchikey": "VWNAITWBRLKIIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O2S/c1-2-3(4,5)6/h4-6H,2H2,1H3", "smiles": "CCC(O)(O)S"}, {"compound_id": 3255294, "pref_name": "[[1-(CHLOROMETHYL)-2-(OCTYLOXY)ETHOXY]METHYL]OXIRANE", "inchikey": "QJCYYVDJEYLVQG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27ClO3/c1-2-3-4-5-6-7-8-16-10-13(9-15)17-11-14-12-18-14/h13-14H,2-12H2,1H3", "smiles": "ClCC(OCC1OC1)COCCCCCCCC"}, {"compound_id": 3437627, "pref_name": "4-(6-OXO-3-PHENYL-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)-N-(BENZYLCARBAMOTHIOYL)BENZENESULFONAMIDE", "inchikey": "DHMHCOUXNKECGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4O3S2/c29-23-16-15-22(19-9-5-2-6-10-19)26-28(23)20-11-13-21(14-12-20)33(30,31)27-24(32)25-17-18-7-3-1-4-8-18/h1-14H,15-17H2,(H2,25,27,32)", "smiles": "O=C1CCC(=NN1c2ccc(cc2)S(=O)(=O)NC(=S)NCc3ccccc3)c4ccccc4"}, {"compound_id": 3196200, "pref_name": "O-(P-NITROPHENOXY)ANISOLE", "inchikey": "OOSBNKMKKNIQAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO4/c1-17-12-4-2-3-5-13(12)18-11-8-6-10(7-9-11)14(15)16/h2-9H,1H3", "smiles": "COc1c(Oc2ccc(cc2)[N+](=O)[O-])cccc1"}, {"compound_id": 3445309, "pref_name": "5-(1,4-BENZOQUINONYL)-3-(4-CHLOROPHENYL)-1-PHENYLPYRAZOLE", "inchikey": "FJCHXZKOVMDORK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13ClN2O2/c22-15-8-6-14(7-9-15)19-13-20(18-12-17(25)10-11-21(18)26)24(23-19)16-4-2-1-3-5-16/h1-13H", "smiles": "Clc1ccc(cc1)c2cc(C3=CC(=O)C=CC3=O)n(n2)c4ccccc4"}, {"compound_id": 3244469, "pref_name": "BICYCLO[2.2.1]HEPT-5-EN-2-OL", "inchikey": "MKOSBHNWXFSHSW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O/c8-7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4H2", "smiles": "OC1CC2C=CC1C2"}, {"compound_id": 3434280, "pref_name": "N-(CYANO)METHYL(2-BROMO-1,3-THIAZOLE-4-(TRIFLUOROMETHYL)-5-YL)METHYL SULFOXIMINE", "inchikey": "GQCHLODWYLWWQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrF3N3OS2/c1-17(15,13-3-12)2-4-5(7(9,10)11)14-6(8)16-4/h2H2,1H3", "smiles": "CS(=O)(=NC#N)Cc1sc(Br)nc1C(F)(F)F"}, {"compound_id": 3447748, "pref_name": "N,N-(BENZYL-2-PYRIDYL)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "PAYYHYJMEQHDCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O2S/c22-15-9-10-16(17(23)12-15)19(24)21(18-8-4-5-11-20-18)13-14-6-2-1-3-7-14/h1-12,22-23H,13H2", "smiles": "Oc1ccc(C(=S)N(Cc2ccccc2)c3ccccn3)c(O)c1"}, {"compound_id": 3253161, "pref_name": "1-[(3,7-DIMETHYLOCT-6-ENYL)OXY]-1-METHOXYUNDECANE", "inchikey": "IRJKWMJAESWGCA-UHFFFAOYSA-N", "inchi": "InChI=1/C22H44O2/c1-6-7-8-9-10-11-12-13-17-22(23-5)24-19-18-21(4)16-14-15-20(2)3/h15,21-22H,6-14,16-19H2,1-5H3", "smiles": "O(C)C(OCCC(C)CCC=C(C)C)CCCCCCCCCC"}, {"compound_id": 3222433, "pref_name": "POLYSORBATE 60", "inchikey": "HMFKFHLTUCJZJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO"}, {"compound_id": 2132187, "pref_name": "BENAZEPRIL", "inchikey": "XPCFTKFZXHTYIP-PMACEKPBSA-N", "inchi": "InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O"}, {"compound_id": 3454503, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((4-METHYL-2-OXO-2H-CHROMEN-6-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "RVNYKZRRCATSJO-CPNJWEJPSA-N", "inchi": "InChI=1S/C22H20O6/c1-14-10-21(23)28-20-9-8-16(11-18(14)20)27-12-15-6-4-5-7-17(15)19(13-25-2)22(24)26-3/h4-11,13H,12H2,1-3H3/b19-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3OC(=O)C=C(C)c3c2"}, {"compound_id": 3234079, "pref_name": "NONAETHYLENE GLYCOL", "inchikey": "YZUUTMGDONTGTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2", "smiles": "O(CCOCCOCCO)CCOCCOCCOCCOCCOCCO"}, {"compound_id": 3196970, "pref_name": "13-PHENYL-1,4,7,10-TETRAOXA-13-AZACYCLOPENTADECANE", "inchikey": "SGDQOAKAHLFKBV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H25NO4/c1-2-4-16(5-3-1)17-6-8-18-10-12-20-14-15-21-13-11-19-9-7-17/h1-5H,6-15H2", "smiles": "O1CCOCCOCCN(C=2C=CC=CC2)CCOCC1"}, {"compound_id": 3212865, "pref_name": "BENZENE, 2,4-DICHLORO-1-METHOXY-", "inchikey": "CICQUFBZCADHHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3", "smiles": "COc1ccc(Cl)cc1Cl"}, {"compound_id": 3242323, "pref_name": "2-BROMOOCTANE", "inchikey": "FTJHYGJLHCGQHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17Br/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H3", "smiles": "BrC(C)CCCCCC"}, {"compound_id": 3427295, "pref_name": "(R)-8,9-DICHLORO-2,3,4,4A-TETRAHYDRO-1H,6H-PYRAZINO[1,2-A]QUINOXALIN-5-ONE ", "inchikey": "PHGWDAICBXUJDU-SNVBAGLBSA-N", "inchi": "InChI=1S/C11H11Cl2N3O/c12-6-3-8-9(4-7(6)13)16-2-1-14-5-10(16)11(17)15-8/h3-4,10,14H,1-2,5H2,(H,15,17)/t10-/m1/s1", "smiles": "Clc1cc2NC(=O)[C@H]3CNCCN3c2cc1Cl"}, {"compound_id": 3214561, "pref_name": "GUAIACOL PROPIONATE", "inchikey": "UYXMBPVOGLUKIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-3-10(11)13-9-7-5-4-6-8(9)12-2/h4-7H,3H2,1-2H3", "smiles": "CCC(=O)OC1=CC=CC=C1OC;CCC(=O)Oc1ccccc1OC"}, {"compound_id": 3238218, "pref_name": "HEXYL 3-[(3-PENTYLOXIRANYL)METHYL]OXIRAN-2-OCTANOATE", "inchikey": "DIRXYQPNUXCLAX-UHFFFAOYSA-N", "inchi": "InChI=1/C24H44O4/c1-3-5-7-14-18-26-24(25)17-13-10-8-9-12-16-21-23(28-21)19-22-20(27-22)15-11-6-4-2/h20-23H,3-19H2,1-2H3", "smiles": "O=C(OCCCCCC)CCCCCCCC1OC1CC2OC2CCCCC"}, {"compound_id": 3253455, "pref_name": "PALMITYL STEARATE", "inchikey": "SSZBUIDZHHWXNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC"}, {"compound_id": 3197025, "pref_name": "1-(TETRAHYDRO-4-METHYL-2H-PYRAN-2-YL)ACETONE", "inchikey": "LBOQZBRHNXPXIY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-7-3-4-11-9(5-7)6-8(2)10/h7,9H,3-6H2,1-2H3", "smiles": "O=C(C)CC1OCCC(C)C1"}, {"compound_id": 3203001, "pref_name": "ALUMINUM PHOSPHIDE", "inchikey": "PGCGUUGEUBFBPP-UHFFFAOYSA-N", "inchi": "InChI=1S/Al.P/q+3;-3", "smiles": "[Al+3].[P-3]"}, {"compound_id": 3227522, "pref_name": "BENZENEACETIC ACID, (2E)-2-HEXEN-1-YL ESTER", "inchikey": "BYGAPGDXGHDYGP-XBXARRHUSA-N", "inchi": "InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h4-10H,2-3,11-12H2,1H3/b8-4+", "smiles": "CCC/C=C/COC(=O)Cc1ccccc1"}, {"compound_id": 3455684, "pref_name": "N-METHOXY-2-OXO-2-((5-PHENYL-4,5-DIHYDROISOXAZOL-3-YL)METHYLAMINO)ACETIMIDOYL CYANIDE", "inchikey": "HDFPMCMTUXUZRZ-LDADJPATSA-N", "inchi": "InChI=1S/C14H14N4O3/c1-20-18-12(8-15)14(19)16-9-11-7-13(21-17-11)10-5-3-2-4-6-10/h2-6,13H,7,9H2,1H3,(H,16,19)/b18-12+", "smiles": "CO\\N=C(/C#N)\\C(=O)NCC1=NOC(C1)c2ccccc2"}, {"compound_id": 3247949, "pref_name": "SODIUM 3-CHLORO-6-[(2,4-DIHYDROXYPHENYL)AZO]TOLUENE-4-SULPHONATE", "inchikey": "AKUPURLVDLRSIW-UHFFFAOYSA-M", "inchi": "InChI=1/C13H11ClN2O5S.Na/c1-7-4-9(14)13(22(19,20)21)6-11(7)16-15-10-3-2-8(17)5-12(10)18;/h2-6,17-18H,1H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=C(N=NC2=CC=C(O)C=C2O)C(=CC1Cl)C"}, {"compound_id": 3204135, "pref_name": "METHYLTIN", "inchikey": "QBJAOJSMZSXHFD-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3.Sn/h1H3;/q;+3", "smiles": "C[Sn+3]"}, {"compound_id": 3460667, "pref_name": "N-[4-(4-HYDROXY-6-METHYL-2-OXO-2H-PYRAN-3-YL)-1,3-THIAZOL-2-YL]-2-[(1(2-FUROYL)PIPERAZINE]ACETAMIDE", "inchikey": "BFKJNSJCGUSTGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O6S/c1-12-9-14(25)17(19(28)30-12)13-11-31-20(21-13)22-16(26)10-23-4-6-24(7-5-23)18(27)15-3-2-8-29-15/h2-3,8-9,11,25H,4-7,10H2,1H3,(H,21,22,26)", "smiles": "CC1=CC(=C(C(=O)O1)c2csc(NC(=O)CN3CCN(CC3)C(=O)c4occc4)n2)O"}, {"compound_id": 3256438, "pref_name": "DIOLEOYLGLYCEROL", "inchikey": "DRAWQKGUORNASA-YAFCTCPESA-N", "inchi": "InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18+", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3451026, "pref_name": "3-(3-CHLOROPHENYL)-5-((5-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "WDRZLFZQRWSVEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN6S/c1-10-5-6-13-14(7-10)21-15(20-13)9-25-17-23-22-16(24(17)19)11-3-2-4-12(18)8-11/h2-8H,9,19H2,1H3,(H,20,21)", "smiles": "Cc1ccc2[nH]c(CSc3nnc(c4cccc(Cl)c4)n3N)nc2c1"}, {"compound_id": 3203445, "pref_name": "7-METHOXY-3,7-DIMETHYLOCTAN-2-OL", "inchikey": "ZJVRYPHKSDHLTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O2/c1-9(10(2)12)7-6-8-11(3,4)13-5/h9-10,12H,6-8H2,1-5H3", "smiles": "COC(C)(C)CCCC(C)C(C)O"}, {"compound_id": 3449956, "pref_name": "3,5-BIS-4'-CHLOROPHENYLISOXAZOLE", "inchikey": "PLQFSXSKGJRLCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2NO/c16-12-5-1-10(2-6-12)14-9-15(19-18-14)11-3-7-13(17)8-4-11/h1-9H", "smiles": "Clc1ccc(cc1)c2onc(c2)c3ccc(Cl)cc3"}, {"compound_id": 3427743, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(4-CHLOROPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "CGTCYPGDABZOCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24ClN7O/c1-2-3-8-24-30-34(21-15-13-20(27)14-16-21)26(35)33(24)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25-28-31-32-29-25/h4-7,9-16H,2-3,8,17H2,1H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(Cl)cc5"}, {"compound_id": 3454518, "pref_name": "N-PHENYL-2-PHENYLAMINO-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "VIFYEYHFJJMSTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O3S/c1-20(2)13-17(21-15-9-5-3-6-10-15)19(18(23)14-20)26(24,25)22-16-11-7-4-8-12-16/h3-12,21-22H,13-14H2,1-2H3", "smiles": "CC1(C)CC(=O)C(=C(C1)Nc2ccccc2)S(=O)(=O)Nc3ccccc3"}, {"compound_id": 3261609, "pref_name": "M-CRESOL, 6-ETHYL-", "inchikey": "LTRVUFFOMIUCPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-3-8-5-4-7(2)6-9(8)10/h4-6,10H,3H2,1-2H3", "smiles": "CCc1c(O)cc(C)cc1"}, {"compound_id": 3428031, "pref_name": "3-(4-BENZYLPIPERIDIN-1-YL)-N-(2-FLUOROPHENYL)PROPANAMIDE ", "inchikey": "QKQBDFYEWXJVNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25FN2O/c22-19-8-4-5-9-20(19)23-21(25)12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)", "smiles": "Fc1ccccc1NC(=O)CCN2CCC(Cc3ccccc3)CC2"}, {"compound_id": 3227122, "pref_name": "NORTILIDINE", "inchikey": "PDJZPNKVLDWEKI-GOEBONIOSA-N", "inchi": "InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3/t14-,16+/m0/s1", "smiles": "CCOC(=O)[C@]1(CCC=C[C@@H]1NC)c1ccccc1"}, {"compound_id": 3453086, "pref_name": "5-(2-(2-((4-CHLOROPHENOXY)METHYL)PHENYL)THIAZOL-4-YL)-2-HYDROXYBENZAMIDE", "inchikey": "KFKUTMWZOGSMJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17ClN2O3S/c24-16-6-8-17(9-7-16)29-12-15-3-1-2-4-18(15)23-26-20(13-30-23)14-5-10-21(27)19(11-14)22(25)28/h1-11,13,27H,12H2,(H2,25,28)", "smiles": "NC(=O)c1cc(ccc1O)c2csc(n2)c3ccccc3COc4ccc(Cl)cc4"}, {"compound_id": 3242366, "pref_name": "HYDROCINNAMIC ACID, 3-AMINO-2,4,6-TRIIODO-", "inchikey": "BVDHMFVGWNGIQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8I3NO2/c10-5-3-6(11)9(13)8(12)4(5)1-2-7(14)15/h3H,1-2,13H2,(H,14,15)", "smiles": "Nc1c(I)cc(I)c(CCC(=O)O)c1I"}, {"compound_id": 3227593, "pref_name": "N-(2-ETHOXY-4-NITROPHENYL)DIBENZYLAMINE", "inchikey": "KUUVJVCDGHFMMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O3/c1-2-27-22-15-20(24(25)26)13-14-21(22)23(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3", "smiles": "CCOc1c(ccc(c1)[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3449335, "pref_name": "NONYL 3-HYDROXY-4-METHOXYBENZOATE", "inchikey": "BOJIANQABMSLKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-12-21-17(19)14-10-11-16(20-2)15(18)13-14/h10-11,13,18H,3-9,12H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)c1ccc(OC)c(O)c1"}, {"compound_id": 3261639, "pref_name": "2,4-DICHLORO-A-METHYLBENZYL ALCOHOL", "inchikey": "KWZDYNBHZMQRLS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5,11H,1H3", "smiles": "ClC1=CC=C(C(Cl)=C1)C(O)C"}, {"compound_id": 2318701, "pref_name": "VONOPRAZAN FUMARATE", "inchikey": "ROGSHYHKHPCCJW-WLHGVMLRSA-N", "inchi": "InChI=1S/C17H16FN3O2S.C4H4O4/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;5-3(6)1-2-4(7)8/h2-9,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+", "smiles": "CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3204841, "pref_name": "DIMETHYL MALEATE", "inchikey": "LDCRTTXIJACKKU-ARJAWSKDSA-N", "inchi": "InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-", "smiles": "COC(=O)C=C/C(=O)OC"}, {"compound_id": 3204507, "pref_name": "3-(4-METHYL-3-PENTENYL)CYCLOHEX-3-ENE-1-CARBONITRILE", "inchikey": "GEJOPKQYKGEUFA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-11(2)5-3-6-12-7-4-8-13(9-12)10-14/h5,7,13H,3-4,6,8-9H2,1-2H3", "smiles": "N#CC1CC(=CCC1)CCC=C(C)C"}, {"compound_id": 3236717, "pref_name": "POLYOXIN", "inchikey": "YEBIHIICWDDQOL-YBHNRIQQSA-N", "inchi": "InChI=1S/C11H13N3O8/c12-4(2-15)7-5(16)6(17)9(22-7)14-1-3(10(19)20)8(18)13-11(14)21/h1-2,4-7,9,16-17H,12H2,(H,19,20)(H,13,18,21)/t4?,5-,6+,7+,9+/m0/s1", "smiles": "NC(C=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(C(O)=O)C(=O)NC2=O"}, {"compound_id": 3226058, "pref_name": "1H-PYRROLE-2,5-DIONE, 1-CYCLOHEXYL-", "inchikey": "BQTPKSBXMONSJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h6-8H,1-5H2", "smiles": "O=C1C=CC(=O)N1C1CCCCC1"}, {"compound_id": 3220458, "pref_name": "1,1-DICHLOROSILACYCLOBUTANE", "inchikey": "PASYEMKYRSIVTP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6Cl2Si/c4-6(5)2-1-3-6/h1-3H2", "smiles": "Cl[Si]1(Cl)CCC1"}, {"compound_id": 3456629, "pref_name": "1-(2-(BENZOFURAN-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "NFMWOPZMZDNGMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21NO2/c1-15-14-23(21(24)20(15)16-9-5-4-6-10-16)22(2,3)19-13-17-11-7-8-12-18(17)25-19/h4-13H,14H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2oc3ccccc3c2)c4ccccc4"}, {"compound_id": 3249799, "pref_name": "PROPYL 3,4,5-TRIMETHOXYBENZOATE", "inchikey": "FZUOVWLTJMRMHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5/c1-5-6-18-13(14)9-7-10(15-2)12(17-4)11(8-9)16-3/h7-8H,5-6H2,1-4H3", "smiles": "CCCOC(=O)c1cc(OC)c(OC)c(OC)c1"}, {"compound_id": 3442405, "pref_name": "3-(4-CHLORO-2-FLUORO-5-METHOXYPHENYL)-7-METHYL-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(7H)-ONE", "inchikey": "WVNMZADGSAIBFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClFN5O2/c1-18-11-6(5-15-18)12(20)19(17-16-11)9-4-10(21-2)7(13)3-8(9)14/h3-5H,1-2H3", "smiles": "COc1cc(N2N=Nc3c(cnn3C)C2=O)c(F)cc1Cl"}, {"compound_id": 3447336, "pref_name": "KHAYANOLIDE C", "inchikey": "BXSPWNHDIUKNAJ-JBCFVKSBSA-N", "inchi": "InChI=1S/C27H32O10/c1-23-7-5-13-25(3)18(17(30)22(32)35-4)24(2)11-26(25,33)19(16(29)20(24)31)27(13,34)14(23)9-15(28)37-21(23)12-6-8-36-10-12/h6,8-10,13,17-21,30-31,33-34H,5,7,11H2,1-4H3/t13-,17-,18+,19-,20-,21+,23-,24+,25-,26+,27-/m1/s1", "smiles": "COC(=O)[C@H](O)[C@H]1[C@]2(C)C[C@]3(O)[C@@H](C(=O)[C@H]2O)[C@@]4(O)[C@H](CC[C@@]5(C)[C@@H](OC(=O)C=C45)c6cocc6)[C@]13C"}, {"compound_id": 3193336, "pref_name": "LUPANINE D-FORM", "inchikey": "JYIJIIVLEOETIQ-XDQVBPFNSA-N", "inchi": "InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1", "smiles": "C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O"}, {"compound_id": 3456172, "pref_name": "1-METHYL-N-(2-CHLOROPYRIDIN-3-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "WJFGLIIMFAKCQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClF3N4O/c1-19-5-6(8(18-19)11(13,14)15)10(20)17-7-3-2-4-16-9(7)12/h2-5H,1H3,(H,17,20)", "smiles": "Cn1cc(C(=O)Nc2cccnc2Cl)c(n1)C(F)(F)F"}, {"compound_id": 3452551, "pref_name": "1-(4-OXO-4H-1-BENZOPYRAN-3-YL)-1,1-BIS(5-HYDROXY-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHANE", "inchikey": "CVFVFBHQQILMMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24N4O4/c1-18-25(29(36)33(31-18)20-11-5-3-6-12-20)27(23-17-38-24-16-10-9-15-22(24)28(23)35)26-19(2)32-34(30(26)37)21-13-7-4-8-14-21/h3-17,27,36-37H,1-2H3", "smiles": "Cc1nn(c(O)c1C(C2=COc3ccccc3C2=O)c4c(C)nn(c4O)c5ccccc5)c6ccccc6"}, {"compound_id": 3448603, "pref_name": "1-HEXEN-3-OL", "inchikey": "BVOSSZSHBZQJOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3", "smiles": "CCCC(O)C=C"}, {"compound_id": 3428580, "pref_name": "2-(4-HYDROXY-2-METHYLPHENYL)-3-(4-HYDROXYPHENYL)PROPANENITRILE ", "inchikey": "DLFGHUQKLJBNNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c1-11-8-15(19)6-7-16(11)13(10-17)9-12-2-4-14(18)5-3-12/h2-8,13,18-19H,9H2,1H3", "smiles": "Cc1cc(O)ccc1C(Cc2ccc(O)cc2)C#N"}, {"compound_id": 3220462, "pref_name": "3,7-DIMETHYLOCT-6-ENYL VALERATE", "inchikey": "PFOJEJPZUVQHEH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3", "smiles": "O=C(OCCC(C)CCC=C(C)C)CCCC"}, {"compound_id": 3228617, "pref_name": "EMETAN, 2,3-DIDEHYDRO-6',7',10,11-TETRAMETHOXY-, DIHYDROCHLORIDE", "inchikey": "WNJZDNXVVDNPSI-FJEGXLQFSA-N", "inchi": "InChI=1/C29H38N2O4.2ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;/h13-16,24-25,30H,6-12,17H2,1-5H3;2*1H", "smiles": "Cl.Cl.CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc23)C[C@@H]4N(CCc5cc(OC)c(OC)cc45)C1"}, {"compound_id": 3432279, "pref_name": "ENDO-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 2-OXO-1,2-DIHYDROQUINAZOLINE-3(4H)-CARBOXYLATE", "inchikey": "NWXCDQHBVVPPTL-WDNDVIMCSA-N", "inchi": "InChI=1S/C17H21N3O3/c1-19-12-6-7-13(19)9-14(8-12)23-17(22)20-10-11-4-2-3-5-15(11)18-16(20)21/h2-5,12-14H,6-10H2,1H3,(H,18,21)/t12-,13+,14+", "smiles": "CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)N3Cc4ccccc4NC3=O"}, {"compound_id": 3206582, "pref_name": "DISODIUM 2,5-DICHLORO-4-[4,5-DIHYDRO-3-METHYL-5-OXO-4-[(4-SULPHONATO-O-TOLYL)AZO]-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "ORTVHVYZJDCSHF-UHFFFAOYSA-L", "inchi": "InChI=1/C17H14Cl2N4O7S2.2Na/c1-8-5-10(31(25,26)27)3-4-13(8)20-21-16-9(2)22-23(17(16)24)14-6-12(19)15(7-11(14)18)32(28,29)30;;/h3-7,16H,1-2H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=C2C)S(=O)(=O)[O-])C3=CC(Cl)=C(C=C3Cl)S(=O)(=O)[O-]"}, {"compound_id": 3453345, "pref_name": "2,4-DIMETHYL-N-(2-METHYL-4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "SOAWOBWLCJBKPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O4S/c1-10-4-7-15(12(3)8-10)22(20,21)16-14-6-5-13(17(18)19)9-11(14)2/h4-9,16H,1-3H3", "smiles": "Cc1ccc(c(C)c1)S(=O)(=O)Nc2ccc(cc2C)[N+](=O)[O-]"}, {"compound_id": 3427464, "pref_name": "BENZIMIDAZOLE", "inchikey": "HYZJCKYKOHLVJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)", "smiles": "c1ccc2[nH]cnc2c1"}, {"compound_id": 2126011, "pref_name": "BLI-489", "inchikey": "DMEYZPJEFHGESJ-CPWLGJMPSA-N", "inchi": "InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-15-1-2-20-5-10(15)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/b8-3-/t12-/m1/s1", "smiles": "O=C(O)C1=CS[C@@H]2/C(=C\\c3cn4c(n3)COCC4)C(=O)N12"}, {"compound_id": 3442829, "pref_name": "2-(4-CHLOROPHENYL)-3-(6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL)QUINOXALINE", "inchikey": "GSVXUNPRLOXCIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11ClN4O/c19-12-7-5-11(6-8-12)17-18(15-9-10-16(24)23-22-15)21-14-4-2-1-3-13(14)20-17/h1-10H,(H,23,24)", "smiles": "Clc1ccc(cc1)c2nc3ccccc3nc2C4=NNC(=O)C=C4"}, {"compound_id": 3428983, "pref_name": "3,6-DIMETHOXY KAEMPFEROL", "inchikey": "DDNPCXHBFYJXBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3", "smiles": "COC1=C(Oc2cc(O)c(OC)c(O)c2C1=O)c3ccc(O)cc3"}, {"compound_id": 3427622, "pref_name": "N-METHYL-N-(4-(4-(3-METHYLUREIDO)PIPERIDIN-1-YL)-2-PHENYLBUTYL)BENZENESULFONAMIDE ", "inchikey": "RKVDJYGMZAFHDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34N4O3S/c1-25-24(29)26-22-14-17-28(18-15-22)16-13-21(20-9-5-3-6-10-20)19-27(2)32(30,31)23-11-7-4-8-12-23/h3-12,21-22H,13-19H2,1-2H3,(H2,25,26,29)", "smiles": "CNC(=O)NC1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1"}, {"compound_id": 3227631, "pref_name": "4-(2,6-DIMETHYLHEPTA-1,5-DIENYL)HEPTANE-2,6-DIONE", "inchikey": "VQJBKPGRSJADAG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O2/c1-12(2)7-6-8-13(3)9-16(10-14(4)17)11-15(5)18/h7,9,16H,6,8,10-11H2,1-5H3", "smiles": "O=C(C)CC(C=C(C)CCC=C(C)C)CC(=O)C"}, {"compound_id": 3236660, "pref_name": "2-NAPHTHALENESULFONIC ACID, 7-AMINO-4-HYDROXY-3-[[4-[(4-SULFOPHENYL)AZO]PHENYL]AZO]-,", "inchikey": "WGIIJSJDWAQMMF-JQRDNDPDSA-N", "inchi": "InChI=1S/C22H17N5O7S2/c23-14-1-10-19-13(11-14)12-20(36(32,33)34)21(22(19)28)27-26-16-4-2-15(3-5-16)24-25-17-6-8-18(9-7-17)35(29,30)31/h1-12,26H,23H2,(H,29,30,31)(H,32,33,34)/b25-24+,27-21-", "smiles": "Nc1cc2c(cc1)C(=O)/C(=NNc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)/C(=C2)S(=O)(=O)O"}, {"compound_id": 3437474, "pref_name": "4-[4-[4-(4-FLUORO-PHENYL)-PIPERAZIN-1-YL]-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZINE-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "RQLBUYZSZNABNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H21F4N9O/c30-19-6-9-21(10-7-19)41-11-13-42(14-12-41)27-38-26(37-20-8-5-18(16-34)23(15-20)29(31,32)33)39-28(40-27)43-25-22-3-1-2-4-24(22)35-17-36-25/h1-10,15,17H,11-14H2,(H,37,38,39,40)", "smiles": "Fc1ccc(cc1)N2CCN(CC2)c3nc(Nc4ccc(C#N)c(c4)C(F)(F)F)nc(Oc5ncnc6ccccc56)n3"}, {"compound_id": 3247047, "pref_name": "2-BUTYRYLFURAN", "inchikey": "GONWJZJNVDRECJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3", "smiles": "CCCC(=O)C1=CC=CO1;CCCC(=O)c1occc1"}, {"compound_id": 3443209, "pref_name": "(E)-3-(3,4-DIMETHOXYPHENYL)-1-(4-METHOXY-3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "DVOPMHREHMBXGC-QPJJXVBHSA-N", "inchi": "InChI=1S/C18H17NO6/c1-23-16-9-6-13(11-14(16)19(21)22)15(20)7-4-12-5-8-17(24-2)18(10-12)25-3/h4-11H,1-3H3/b7-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(OC)c(c2)[N+](=O)[O-])cc1OC"}, {"compound_id": 3430118, "pref_name": "5-HEXYL-2-(4-NITROPHENOXY)PHENOL", "inchikey": "NNNQXCYHIVPZRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3", "smiles": "CCCCCCc1ccc(Oc2ccc(cc2)[N+](=O)[O-])c(O)c1"}, {"compound_id": 3200429, "pref_name": "2-(HEXOPYRANOSYLOXY)-1A-(HYDROXYMETHYL)-1A,1B,2,5A,6,6A-HEXAHYDROOXIRENO[4,5]CYCLOPENTA[1,2-C]PYRAN-6-YL 4-HYDROXYBENZOATE", "inchikey": "UXSACQOOWZMGSE-RWORTQBESA-N", "inchi": "InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1", "smiles": "O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C=C5"}, {"compound_id": 3200112, "pref_name": "ISOOCTYL 4-(2,4-DICHLOROPHENOXY)BUTYRATE", "inchikey": "RKZULGKMTDEQNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H26Cl2O3/c1-14(2)7-4-3-5-11-23-18(21)8-6-12-22-17-10-9-15(19)13-16(17)20/h9-10,13-14H,3-8,11-12H2,1-2H3", "smiles": "O=C(OCCCCCC(C)C)CCCOC1=CC=C(Cl)C=C1Cl"}, {"compound_id": 3434137, "pref_name": "5-(2-HYDROXYPROPAN-2-YL)-2-METHYLCYCLOHEX-2-ENYL PROPIONATE", "inchikey": "YQEAWEYFIQRUQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O3/c1-5-12(14)16-11-8-10(13(3,4)15)7-6-9(11)2/h6,10-11,15H,5,7-8H2,1-4H3", "smiles": "CCC(=O)OC1CC(CC=C1C)C(C)(C)O"}, {"compound_id": 3222717, "pref_name": "1H-BENZIMIDAZOLE-2-CARBOXALDEHYDE", "inchikey": "DQOSJWYZDQIMGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)", "smiles": "O=Cc1nc2c([nH]1)cccc2"}, {"compound_id": 3223456, "pref_name": "SODIUM 4-[[4-[(4-ETHOXY-M-TOLYL)AZO]-2,5-DIMETHOXYPHENYL]AZO]BENZENESULPHONATE", "inchikey": "CXPIKMCKPMLZOY-UHFFFAOYSA-M", "inchi": "InChI=1/C23H24N4O6S.Na/c1-5-33-21-11-8-17(12-15(21)2)25-27-20-14-22(31-3)19(13-23(20)32-4)26-24-16-6-9-18(10-7-16)34(28,29)30;/h6-14H,5H2,1-4H3,(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(OC)C(N=NC3=CC=C(OCC)C(=C3)C)=CC2OC)C=C1"}, {"compound_id": 3199096, "pref_name": "10:2 FLUOROTELOMER DIHYDROGEN PHOSPHATE", "inchikey": "MCYKSXMNSXNCIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6F21O4P/c13-3(14,1-2-37-38(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H2,34,35,36)", "smiles": "C(O[P](=O)(O)O)CC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3433241, "pref_name": "1-(DIETHOXYPHOSPHORYL)ETHYL 2-(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "UVGGEXWYVOUAEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19Cl2O6P/c1-4-20-23(18,21-5-2)10(3)22-14(17)9-19-13-7-6-11(15)8-12(13)16/h6-8,10H,4-5,9H2,1-3H3", "smiles": "CCOP(=O)(OCC)C(C)OC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3460689, "pref_name": "5-METHYL-4-{4-[2-(4-(QUINOXALIN-2-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}THIAZOL-2-AMINE", "inchikey": "FGXPTBNIFFXJBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6S/c1-17-23(28-24(25)31-17)19-8-6-18(7-9-19)10-11-29-12-14-30(15-13-29)22-16-26-20-4-2-3-5-21(20)27-22/h2-9,16H,10-15H2,1H3,(H2,25,28)", "smiles": "Cc1sc(N)nc1c2ccc(CCN3CCN(CC3)c4cnc5ccccc5n4)cc2"}, {"compound_id": 3236894, "pref_name": "N-(2-BENZOYL-4-NITROPHENYL)-2-CHLOROACETAMIDE", "inchikey": "ZHJLHAOWFYEIOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O4/c16-9-14(19)17-13-7-6-11(18(21)22)8-12(13)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,19)", "smiles": "[O-][N+](=O)c1cc(C(=O)c2ccccc2)c(NC(=O)CCl)cc1"}, {"compound_id": 3228098, "pref_name": "1,3,4,14B-TETRAHYDRO-2,7-DIMETHYL-2H-DIBENZO[B,F]PYRAZINO[1,2-D][1,4]OXAZEPINE", "inchikey": "AQCUOHAOVDYWGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N2O/c1-13-7-8-18-15(11-13)20-10-9-19(2)12-16(20)14-5-3-4-6-17(14)21-18/h3-8,11,16H,9-10,12H2,1-2H3", "smiles": "O1C2=CC=C(C=C2N3CCN(C)CC3C=4C=CC=CC14)C"}, {"compound_id": 3210413, "pref_name": "1,1,3,3-TETRAMETHYL-6-(1-METHYLPROPYL)INDAN-5-OL", "inchikey": "RQWQNDDLWURPDH-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O/c1-7-11(2)12-8-13-14(9-15(12)18)17(5,6)10-16(13,3)4/h8-9,11,18H,7,10H2,1-6H3", "smiles": "OC=1C=C2C(=CC1C(C)CC)C(C)(C)CC2(C)C"}, {"compound_id": 3429332, "pref_name": "2-(4-(BIPHENYL-2-YLMETHOXY)-2-CHLOROPHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "AOWDAFXHSGUPCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H29ClN2O3/c34-29-20-26(39-21-24-11-7-8-14-27(24)22-9-3-1-4-10-22)16-17-28(29)32-35-30-19-23(33(37)38)15-18-31(30)36(32)25-12-5-2-6-13-25/h1,3-4,7-11,14-20,25H,2,5-6,12-13,21H2,(H,37,38)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4ccccc4c5ccccc5)cc3Cl)n2C6CCCCC6"}, {"compound_id": 3234117, "pref_name": "33-[(E)-1,6-DIHYDROXY-2-METHYLHEX-4-ENYL]-30-ETHYL-1,4,7,10,12,15,19,25,28-NONAMETHYL-6,9,18,24-TETRAKIS(2-METHYLPROPYL)-3,21-DI(PROPAN-2-YL)-1,4,7,10,13,16,19,22,25,28,31-UNDECAZACYCLOTRITRIACONTANE-2,5,8,11,14,17,20,23,26,29,32-UNDECONE", "inchikey": "ZPZHKIOMBYYVRD-OCEACIFDSA-N", "inchi": "InChI=1S/C62H111N11O13/c1-24-43-58(82)67(17)33-48(75)68(18)44(29-34(2)3)55(79)66-49(38(10)11)61(85)69(19)45(30-35(4)5)54(78)63-41(15)53(77)64-42(16)57(81)70(20)46(31-36(6)7)59(83)71(21)47(32-37(8)9)60(84)72(22)50(39(12)13)62(86)73(23)51(56(80)65-43)52(76)40(14)27-25-26-28-74/h25-26,34-47,49-52,74,76H,24,27-33H2,1-23H3,(H,63,78)(H,64,77)(H,65,80)(H,66,79)/b26-25+", "smiles": "CCC1C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=NC(C)C(=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C(C)C/C=C/CO)O)C(=N1)O)O)O)O"}, {"compound_id": 3248311, "pref_name": "3-METHOXYANILINE", "inchikey": "NCBZRJODKRCREW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3", "smiles": "COc1cccc(N)c1"}, {"compound_id": 3254029, "pref_name": "3-[(FURAN-2-YL)METHYL]-8-HYDROXY-1-METHYL-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DIONE", "inchikey": "NLBADGJGOKIEHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4O4/c1-15-11(18)9-10(14-8(6-17)13-9)16(12(15)19)5-7-3-2-4-20-7/h2-4,17H,5-6H2,1H3,(H,13,14)", "smiles": "Cn1c(=O)c2c([nH]c(CO)n2)n(Cc2ccco2)c1=O"}, {"compound_id": 3241821, "pref_name": "(3\u00df,5\u00df)-3-[(2,6-DIDEOXY-4-O-\u00df-D-GLUCOPYRANOSYL-\u00df-D-RIBO-HEXOPYRANOSYL)OXY]-5,14-DIHYDROXY-19-OXOCARD-20(22)-ENOLIDE", "inchikey": "KQBVSIZPUWODNU-UHFFFAOYSA-N", "inchi": "InChI=1/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3", "smiles": "O=CC12CCC(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3)CC2(O)CCC5C1CCC6(C)C(C7=CC(=O)OC7)CCC56O"}, {"compound_id": 3201968, "pref_name": "2-PHENYLETHYL PHENYLACETATE", "inchikey": "ZOZIRNMDEZKZHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2", "smiles": "O=C(Cc1ccccc1)OCCc1ccccc1"}, {"compound_id": 3198530, "pref_name": "OCTADECANOIC ACID, HYDRAZIDE", "inchikey": "BYTFESSQUGDMQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20-19/h2-17,19H2,1H3,(H,20,21)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NN"}, {"compound_id": 3456012, "pref_name": "4-CYANOPHENYL METHYLCARBAMATE", "inchikey": "AWTZJNWJJBRAQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O2/c1-11-9(12)13-8-4-2-7(6-10)3-5-8/h2-5H,1H3,(H,11,12)", "smiles": "CNC(=O)Oc1ccc(cc1)C#N"}, {"compound_id": 3437838, "pref_name": "5-AMINO-1-(3-CHLOROPHENYL)-3-(4-CHLOROPHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE", "inchikey": "XHMLEEIXVWPIOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl2N3O/c17-11-6-4-10(5-7-11)15-14(9-22)16(19)21(20-15)13-3-1-2-12(18)8-13/h1-9H,19H2", "smiles": "Nc1c(C=O)c(nn1c2cccc(Cl)c2)c3ccc(Cl)cc3"}, {"compound_id": 3213877, "pref_name": "DISODIUM 5-[(3-CARBOXYLATO-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)(TRICHLOROPHENYL)METHYL]-3-METHYLSALICYLATE", "inchikey": "MFLBTDFQEKYZHH-UHFFFAOYSA-L", "inchi": "InChI=1/C23H15Cl3O6.2Na/c1-9-5-11(7-14(20(9)27)22(29)30)17(13-3-4-16(24)19(26)18(13)25)12-6-10(2)21(28)15(8-12)23(31)32;;/h3-8,27H,1-2H3,(H,29,30)(H,31,32);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(C=C(C1=O)C)=C(C=2C=C(C(=O)[O-])C(O)=C(C2)C)C3=CC=C(Cl)C(Cl)=C3Cl"}, {"compound_id": 3229065, "pref_name": "METHYLSUCCINIC ACID", "inchikey": "WXUAQHNMJWJLTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)", "smiles": "CC(CC(=O)O)C(=O)O"}, {"compound_id": 3221607, "pref_name": "7-{4-[2-(CARBOXYMETHOXY)ETHOXY]PHENYL}HEPTANOIC ACID", "inchikey": "INTYAEINDNYRNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O6/c18-16(19)6-4-2-1-3-5-14-7-9-15(10-8-14)23-12-11-22-13-17(20)21/h7-10H,1-6,11-13H2,(H,18,19)(H,20,21)", "smiles": "O=C(O)CCCCCCc1ccc(OCCOCC(=O)O)cc1"}, {"compound_id": 3216080, "pref_name": "THIOPHENE-2-SULPHONYL CHLORIDE", "inchikey": "VNNLHYZDXIBHKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H3ClO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H", "smiles": "O=S(=O)(Cl)C=1SC=CC1"}, {"compound_id": 3203799, "pref_name": "5-AMINO-1,2-DIHYDRO-1-(2,4,6-TRICHLOROPHENYL)-3H-PYRAZOL-3-ONE", "inchikey": "XLJJLUWNBBYUOI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6Cl3N3O/c10-4-1-5(11)9(6(12)2-4)15-7(13)3-8(16)14-15/h1-3H,13H2,(H,14,16)", "smiles": "O=C1C=C(N)N(N1)C=2C(Cl)=CC(Cl)=CC2Cl"}, {"compound_id": 2321541, "pref_name": "EPIGALOCATECHIN GALLATE", "inchikey": "WMBWREPUVVBILR-WIYYLYMNSA-N", "inchi": "InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1", "smiles": "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3456286, "pref_name": "METHYL 2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "PIPBTZSRGDJLSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2NO4/c1-9(15(19)20-2)21-11-3-5-12(6-4-11)22-14-13(17)7-10(16)8-18-14/h3-9H,1-2H3", "smiles": "COC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 3256331, "pref_name": "1,1,1,2-TETRABROMOETHANE", "inchikey": "RVHSTXJKKZWWDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Br4/c3-1-2(4,5)6/h1H2", "smiles": "BrCC(Br)(Br)Br"}, {"compound_id": 3198839, "pref_name": "POTASSIUM 3-(1H-BENZIMIDAZOL-2-YLTHIO)PROPANESULPHONATE", "inchikey": "UYHSNMZVVUTYKU-UHFFFAOYSA-M", "inchi": "InChI=1/C10H12N2O3S2.K/c13-17(14,15)7-3-6-16-10-11-8-4-1-2-5-9(8)12-10;/h1-2,4-5H,3,6-7H2,(H,11,12)(H,13,14,15);/q;+1/p-1", "smiles": "[K+].O=S(=O)([O-])CCCSC1=NC=2C=CC=CC2N1"}, {"compound_id": 3449652, "pref_name": "7-BETA-OBACUNYL ACETATE", "inchikey": "VGEVFODMPBFOHX-WILZZOEFSA-N", "inchi": "InChI=1S/C28H34O8/c1-15(29)33-19-13-18-24(2,3)35-20(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,36-22)27(17,19)6/h8-10,12,14,17-19,21-22H,7,11,13H2,1-6H3/t17-,18+,19+,21-,22-,25-,26+,27+,28-/m1/s1", "smiles": "CC(=O)O[C@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]45[C@]13C)c6cocc6"}, {"compound_id": 3436956, "pref_name": "N,N-DIETHYL-N'-(P-CHLOROPHENYL)UREA", "inchikey": "IYKHIHBKAAEUDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClN2O/c1-3-14(4-2)11(15)13-10-7-5-9(12)6-8-10/h5-8H,3-4H2,1-2H3,(H,13,15)", "smiles": "CCN(CC)C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3429577, "pref_name": "ETHYL 2-(1-(2-(4-ISOBUTYLPHENYL)PROPANOYL)PYRROLIDINE-2-CARBOXAMIDO)-3-MERCAPTOPROPANOATE", "inchikey": "UAODFZQNTNWKTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34N2O4S/c1-5-29-23(28)19(14-30)24-21(26)20-7-6-12-25(20)22(27)16(4)18-10-8-17(9-11-18)13-15(2)3/h8-11,15-16,19-20,30H,5-7,12-14H2,1-4H3,(H,24,26)", "smiles": "CCOC(=O)C(CS)NC(=O)C1CCCN1C(=O)C(C)c2ccc(CC(C)C)cc2"}, {"compound_id": 3459660, "pref_name": "6-(4-BROMOPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "MOSMSJLUNUAGBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12BrN3O2S/c17-12-5-1-10(2-6-12)14-9-15(19-16(23)18-14)11-3-7-13(8-4-11)20(21)22/h1-8,14H,9H2,(H,18,23)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NC(=S)NC(C2)c3ccc(Br)cc3"}, {"compound_id": 3200467, "pref_name": "2-BUTENENITRILE, 2-METHYL-, (2Z)-", "inchikey": "IHXNSHZBFXGOJM-HYXAFXHYSA-N", "inchi": "InChI=1S/C5H7N/c1-3-5(2)4-6/h3H,1-2H3/b5-3-", "smiles": "C/C=C(/C)C#N"}, {"compound_id": 3197029, "pref_name": "(-)-BENZYL (R)-GLYCIDYL ETHER", "inchikey": "QNYBOILAKBSWFG-JTQLQIEISA-N", "inchi": "InChI=1S/C10H12O2/c1-2-4-9(5-3-1)6-11-7-10-8-12-10/h1-5,10H,6-8H2/t10-/m0/s1", "smiles": "C(OCc1ccccc1)[C@H]2CO2"}, {"compound_id": 3450220, "pref_name": "RAC-2-(2-(BENZYLOXYMETHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "RWVGWQXQEUYQSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO3/c1-19-18(20)17(21-2)16-11-7-6-10-15(16)13-22-12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,19,20)", "smiles": "CNC(=O)C(OC)c1ccccc1COCc2ccccc2"}, {"compound_id": 2128026, "pref_name": "REMIMAZOLAM TOSYLATE", "inchikey": "UNLWPYSYFQLJSV-LMOVPXPDSA-N", "inchi": "InChI=1S/C21H19BrN4O2.C7H8O3S/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,8,10-12,17H,7,9H2,1-2H3;2-5H,1H3,(H,8,9,10)/t17-;/m0./s1", "smiles": "COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.Cc1ccc(S(=O)(=O)O)cc1"}, {"compound_id": 3454432, "pref_name": "N-(1-(5-CHLOROTHIOPHEN-2-YL)ETHYL)-2-CYANO-3,3-DIMETHYLBUTANAMIDE", "inchikey": "JNUIBNQPDGHESC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClN2OS/c1-8(10-5-6-11(14)18-10)16-12(17)9(7-15)13(2,3)4/h5-6,8-9H,1-4H3,(H,16,17)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)s1"}, {"compound_id": 2323991, "pref_name": "LEVOTHYROXINE SODIUM", "inchikey": "ANMYAHDLKVNJJO-LTCKWSDVSA-M", "inchi": "InChI=1S/C15H11I4NO4.Na.H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;1H2/q;+1;/p-1/t12-;;/m0../s1", "smiles": "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+]"}, {"compound_id": 3247002, "pref_name": "SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 3',6'-DIHYDROXY-, DIPOTASSIUM SALT", "inchikey": "DZSPMLRDMGJVAT-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H12O5.2K/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;;/h1-10,21-22H;;/q;2*+1/p-2", "smiles": "[K+].[K+].[O-]C1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=CC=C([O-])C=C1O2"}, {"compound_id": 3433616, "pref_name": "(+/-)-TRANS-7,8-DIBROMO-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "KKINOWRCBWUPCJ-DBRKOABJSA-N", "inchi": "InChI=1S/C8H10Br2O2/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h4-7H,1-3H2/t4-,5-,6-,7-/m1/s1", "smiles": "Br[C@@H]1C[C@@H]2COC(=O)[C@@H]2C[C@H]1Br"}, {"compound_id": 3240445, "pref_name": "TRANS-4-(4-ETHYLCYCLOHEXYL)BENZONITRILE", "inchikey": "BBHJTCADCKZYSO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h5-6,9-10,12,14H,2-4,7-8H2,1H3", "smiles": "N#CC1=CC=C(C=C1)C2CCC(CC)CC2"}, {"compound_id": 3239525, "pref_name": "4-FLUORO-3-NITROBENZOIC ACID", "inchikey": "BOJWTAQWPVBIPG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4FNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)", "smiles": "O=C(O)C1=CC=C(F)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3211564, "pref_name": "BENZYLTOLUENE", "inchikey": "PQTAUFTUHHRKSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14/c1-12-7-5-6-10-14(12)11-13-8-3-2-4-9-13/h2-10H,11H2,1H3", "smiles": "Cc1ccccc1Cc1ccccc1"}, {"compound_id": 3213073, "pref_name": "N-(4-CHLORO-2-METHYLPHENYL)-3-HYDROXY-4-[(2-METHYLPHENYL)AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "OXODWVRIYDVVMU-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20ClN3O2/c1-15-7-3-6-10-22(15)28-29-23-19-9-5-4-8-17(19)14-20(24(23)30)25(31)27-21-12-11-18(26)13-16(21)2/h3-14,30H,1-2H3,(H,27,31)", "smiles": "O=C(NC1=CC=C(Cl)C=C1C)C2=CC=3C=CC=CC3C(N=NC=4C=CC=CC4C)=C2O"}, {"compound_id": 3208589, "pref_name": "1,3,5-TRIBROMO-2-(2,3-DIBROMOPROPOXY)BENZENE", "inchikey": "QXWYPAKUEHGJSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Br5O/c10-3-6(12)4-15-9-7(13)1-5(11)2-8(9)14/h1-2,6H,3-4H2", "smiles": "BrCC(Br)COc1c(Br)cc(Br)cc1Br"}, {"compound_id": 3443014, "pref_name": "3'-(BIPHENYL-4-YLMETHYL)-1-METHYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOLE", "inchikey": "NGACEHLABIFECX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N4/c1-31-26-10-6-5-9-25(26)30-28(31)23-15-16-24-27(17-23)32(19-29-24)18-20-11-13-22(14-12-20)21-7-3-2-4-8-21/h2-17,19H,18H2,1H3", "smiles": "Cn1c(nc2ccccc12)c3ccc4ncn(Cc5ccc(cc5)c6ccccc6)c4c3"}, {"compound_id": 3247327, "pref_name": "1,1,2-TRIFLUOROETHANE", "inchikey": "WGZYQOSEVSXDNI-UHFFFAOYSA-N", "inchi": "InChI=1/C2H3F3/c3-1-2(4)5/h2H,1H2", "smiles": "FCC(F)F"}, {"compound_id": 3434672, "pref_name": "1-[(CIS-3,4-EPOXYCYCLOPENTYL)METHYL]-2-NITROIMINOIMIDAZOLIDINE", "inchikey": "AWLFEZCVQJQJLV-RNLVFQAGSA-N", "inchi": "InChI=1S/C9H14N4O3/c14-13(15)11-9-10-1-2-12(9)5-6-3-7-8(4-6)16-7/h6-8H,1-5H2,(H,10,11)/t6-,7+,8-", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1C[C@@H]2C[C@@H]3O[C@@H]3C2"}, {"compound_id": 3255365, "pref_name": "N-PURIN-6-YLANILINE", "inchikey": "WCZNSRQVTJYMRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N5/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h1-7H,(H2,12,13,14,15,16)", "smiles": "N(c1ccccc1)c1ncnc2c1[nH]cn2"}, {"compound_id": 3444517, "pref_name": "N-PHENETHYL-3-[5-(4-CHLOROPHENYL)-1-(6-CHLOROPYRIDAZIN-3-YL)-1H-PYRAZOL-3-YL]PROPANAMIDE", "inchikey": "XHJVIVCLTGVSRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21Cl2N5O/c25-19-8-6-18(7-9-19)21-16-20(30-31(21)23-12-11-22(26)28-29-23)10-13-24(32)27-15-14-17-4-2-1-3-5-17/h1-9,11-12,16H,10,13-15H2,(H,27,32)", "smiles": "Clc1ccc(cc1)c2cc(CCC(=O)NCCc3ccccc3)nn2c4ccc(Cl)nn4"}, {"compound_id": 3226049, "pref_name": "BROMOMETHYL 3-METHOXYPHENYL KETONE", "inchikey": "IOOHBIFQNQQUFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3", "smiles": "COc1cccc(c1)C(=O)CBr"}, {"compound_id": 3211706, "pref_name": "BUTETAMATE", "inchikey": "CKWHSYRZDLWQFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3", "smiles": "CCC(C(=O)OCCN(CC)CC)c1ccccc1"}, {"compound_id": 3219935, "pref_name": "CODEINE N-OXIDE", "inchikey": "BDLSDHWCOJPHIE-KFUGMXNISA-N", "inchi": "InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19-/m0/s1", "smiles": "COc1c2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5Cc(cc1)c2[C@@]34CC[N@+]5(C)[O-]"}, {"compound_id": 3247594, "pref_name": "TRANS-3-(3-PYRIDYL)ACRYLIC ACID", "inchikey": "VUVORVXMOLQFMO-ONEGZZNKSA-N", "inchi": "InChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/b4-3+", "smiles": "OC(=O)/C=C/c1cccnc1"}, {"compound_id": 3232241, "pref_name": "ALLYL CHLOROOXOACETATE", "inchikey": "HNOLIWBAJVIBOU-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5ClO3/c1-2-3-9-5(8)4(6)7/h2H,1,3H2", "smiles": "O=C(Cl)C(=O)OCC=C"}, {"compound_id": 3435859, "pref_name": "1-(2-BROMOPHENYL)-3-(FURAN-2-YL)-3-(PHENYLTHIO)PROPAN-1-ONE", "inchikey": "NOXMKMAJHYLMNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15BrO2S/c20-16-10-5-4-9-15(16)17(21)13-19(18-11-6-12-22-18)23-14-7-2-1-3-8-14/h1-12,19H,13H2", "smiles": "Brc1ccccc1C(=O)CC(Sc2ccccc2)c3occc3"}, {"compound_id": 3245043, "pref_name": "4-ETHYL-M-CRESOL", "inchikey": "BUQNXFUMFXFRKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-3-8-4-5-9(10)6-7(8)2/h4-6,10H,3H2,1-2H3", "smiles": "CCc1c(C)cc(O)cc1"}, {"compound_id": 3452146, "pref_name": "8-CHLORONAPHTHALENE-1,2,4,5-TETRAYL TETRAACETATE", "inchikey": "LXASXPVFJXDMNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClO8/c1-8(20)24-13-6-5-12(19)16-17(13)14(25-9(2)21)7-15(26-10(3)22)18(16)27-11(4)23/h5-7H,1-4H3", "smiles": "CC(=O)Oc1ccc(Cl)c2c(OC(=O)C)c(OC(=O)C)cc(OC(=O)C)c12"}, {"compound_id": 3434092, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-4-ETHYL-1-METHYL-3-NITRO-6-PROPOXY-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "WQUALCCVUVMDML-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClN4O3/c1-4-8-25-15-9-13(5-2)16(22(23)24)17(21(15)3)20-11-12-6-7-14(18)19-10-12/h6-7,10,13,15,20H,4-5,8-9,11H2,1-3H3", "smiles": "CCCOC1CC(CC)C(=C(NCc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3201802, "pref_name": "DICHLORISONE ACETATE", "inchikey": "YNNURTVKPVJVEI-GSLJADNHSA-N", "inchi": "InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1", "smiles": "CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)Cl)C)O"}, {"compound_id": 3430197, "pref_name": "P-METHOXY-ACETOPHENONE", "inchikey": "NTPLXRHDUXRPNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3", "smiles": "COc1ccc(cc1)C(=O)C"}, {"compound_id": 3198404, "pref_name": "[D-LEU1]MC-RR", "inchikey": "BMULUGRVOLWIKI-AHYMVQLDSA-N", "inchi": "InChI=1S/C52H81N13O12/c1-28(2)25-39-48(72)61-37(18-14-24-58-52(55)56)47(71)64-42(50(75)76)32(6)44(68)60-36(17-13-23-57-51(53)54)46(70)59-35(20-19-29(3)26-30(4)40(77-9)27-34-15-11-10-12-16-34)31(5)43(67)62-38(49(73)74)21-22-41(66)65(8)33(7)45(69)63-39/h10-12,15-16,19-20,26,28,30-32,35-40,42H,7,13-14,17-18,21-25,27H2,1-6,8-9H3,(H,59,70)(H,60,68)(H,61,72)(H,62,67)(H,63,69)(H,64,71)(H,73,74)(H,75,76)(H4,53,54,57)(H4,55,56,58)/b20-19+,29-26+/t30-,31-,32-,35-,36-,37-,38+,39+,40-,42+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3231218, "pref_name": "NAPHTHALENESULFONIC ACID, DINONYL-, CALCIUM SALT", "inchikey": "MKFUUBCXQNCPIP-UHFFFAOYSA-L", "inchi": "InChI=1S/C28H44O3S/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31)", "smiles": "[Ca++].CCCCCCCCCc1cc2c(cccc2)c(c1CCCCCCCCC)S(=O)(=O)[O-].CCCCCCCCCc1cc2c(cccc2)c(c1CCCCCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3441782, "pref_name": "O,O,O',O'-TETRAETHYL S,S'-OCTANE-1,8-DIYL DIPHOSPHOROTHIOATE", "inchikey": "SQPJEYFWFWRQGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H36O6P2S2/c1-5-19-23(17,20-6-2)25-15-13-11-9-10-12-14-16-26-24(18,21-7-3)22-8-4/h5-16H2,1-4H3", "smiles": "CCOP(=O)(OCC)SCCCCCCCCSP(=O)(OCC)OCC"}, {"compound_id": 3427828, "pref_name": "3-(4-METHYL-PIPERAZIN-1-YL)-N-{7-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPIONYLAMINO]-9-OXO-9H-FLUOREN-2-YL}-PROPIONAMIDE ", "inchikey": "VKCLRUBTVNOXDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38N6O3/c1-32-11-15-34(16-12-32)9-7-27(36)30-21-3-5-23-24-6-4-22(20-26(24)29(38)25(23)19-21)31-28(37)8-10-35-17-13-33(2)14-18-35/h3-6,19-20H,7-18H2,1-2H3,(H,30,36)(H,31,37)", "smiles": "CN1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c4cc(NC(=O)CCN5CCN(C)CC5)ccc34)CC1"}, {"compound_id": 3455509, "pref_name": "6-CHLORO-2,3-(METHYLENEDIOXY)PHENYL[4-(TRIFLUOROMETHYL)-PYRIDIN-3-YL]METHYL N,N-DIMETHYLCARBAMATE", "inchikey": "SFKCSSZCGAQQNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClF3N2O4/c1-23(2)16(24)27-14(9-7-22-6-5-10(9)17(19,20)21)13-11(18)3-4-12-15(13)26-8-25-12/h3-7,14H,8H2,1-2H3", "smiles": "CN(C)C(=O)OC(c1cnccc1C(F)(F)F)c2c(Cl)ccc3OCOc23"}, {"compound_id": 2123009, "pref_name": "AMPHETAMINE", "inchikey": "KWTSXDURSIMDCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3", "smiles": "CC(N)Cc1ccccc1"}, {"compound_id": 3256436, "pref_name": "2-AMINO-4-[[5-CHLORO-6-METHYL-2-(METHYLSULPHONYL)-4-PYRIMIDINYL]AMINO]BENZENESULPHONIC ACID", "inchikey": "YLORVPRPNSWAQK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13ClN4O5S2/c1-6-10(13)11(17-12(15-6)23(2,18)19)16-7-3-4-9(8(14)5-7)24(20,21)22/h3-5H,14H2,1-2H3,(H,15,16,17)(H,20,21,22)", "smiles": "O=S(=O)(O)C1=CC=C(C=C1N)NC2=NC(=NC(=C2Cl)C)S(=O)(=O)C"}, {"compound_id": 3205481, "pref_name": "PENTIGIDE", "inchikey": "KQDIGHIVUUADBZ-PEDHHIEDSA-N", "inchi": "InChI=1S/C22H36N8O11/c23-10(7-15(32)33)17(36)29-13(9-31)18(37)28-12(8-16(34)35)20(39)30-6-2-4-14(30)19(38)27-11(21(40)41)3-1-5-26-22(24)25/h10-14,31H,1-9,23H2,(H,27,38)(H,28,37)(H,29,36)(H,32,33)(H,34,35)(H,40,41)(H4,24,25,26)/t10-,11-,12-,13-,14-/m0/s1", "smiles": "N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O"}, {"compound_id": 3436186, "pref_name": "6-CHLORO-2-(2-CHLOROPHENYL)-8-((DIETHYLAMINO)METHYL)-4H-CHROMEN-4-ONE", "inchikey": "SCWXUCKGXGHCHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19Cl2NO2/c1-3-23(4-2)12-13-9-14(21)10-16-18(24)11-19(25-20(13)16)15-7-5-6-8-17(15)22/h5-11H,3-4,12H2,1-2H3", "smiles": "CCN(CC)Cc1cc(Cl)cc2C(=O)C=C(Oc12)c3ccccc3Cl"}, {"compound_id": 3209678, "pref_name": "3H-PYRAZOL-3-ONE, 2-(2-CHLOROPHENYL)-2,4-DIHYDRO-5-METHYL-", "inchikey": "CWESERWNUIUBJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-5-3-2-4-8(9)11/h2-5H,6H2,1H3", "smiles": "CC1=NN(C(=O)C1)c1c(Cl)cccc1"}, {"compound_id": 3245976, "pref_name": "1-ISOPROPYL 9(OR 10)-(SULPHOOXY)OCTADECANOATE", "inchikey": "WTXGRDDEGGBKSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O6S/c1-4-5-6-7-10-13-16-20(27-28(23,24)25)17-14-11-8-9-12-15-18-21(22)26-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24,25)", "smiles": "CCCCCCCCC(CCCCCCCCC(=O)OC(C)C)O[S](O)(=O)=O"}, {"compound_id": 3226684, "pref_name": "3-PHENYL-N-(3-PHENYL-N-((PHENYLMETHOXY)CARBONYL)-L-ALANYL)-L-ALANINE", "inchikey": "JNRHNGGTJOBXHL-GOTSBHOMSA-N", "inchi": "InChI=1S/C26H26N2O5/c29-24(27-23(25(30)31)17-20-12-6-2-7-13-20)22(16-19-10-4-1-5-11-19)28-26(32)33-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2,(H,27,29)(H,28,32)(H,30,31)/t22-,23-/m0/s1", "smiles": "OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1"}, {"compound_id": 3244301, "pref_name": "2-AMINOBENZIMIDAZOLE", "inchikey": "JWYUFVNJZUSCSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)", "smiles": "NC1=NC2=CC=CC=C2N1"}, {"compound_id": 3233593, "pref_name": "BUT-2-YNE-1,4-DIYL DIACETATE", "inchikey": "TVIMIQVBDDNCCR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O4/c1-7(9)11-5-3-4-6-12-8(2)10/h5-6H2,1-2H3", "smiles": "O=C(OCC#CCOC(=O)C)C"}, {"compound_id": 3440466, "pref_name": "(E)-METHYL 2-(2-(((1,3-DIMETHYL-5-(2,2,2-TRIFLUOROETHOXY)-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "WIAUKDMUTFXXGC-LQGAIKFQSA-N", "inchi": "InChI=1S/C19H21F3N4O5/c1-12-15(17(26(2)24-12)30-11-19(20,21)22)9-23-31-10-13-7-5-6-8-14(13)16(25-29-4)18(27)28-3/h5-9H,10-11H2,1-4H3/b23-9+,25-16+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C\\c2c(C)nn(C)c2OCC(F)(F)F"}, {"compound_id": 3200833, "pref_name": "1-(10H-PHENOTHIAZIN-2-YL)PROPAN-1-ONE", "inchikey": "XPGPHJNCOZQFAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NOS/c1-2-13(17)10-7-8-15-12(9-10)16-11-5-3-4-6-14(11)18-15/h3-9,16H,2H2,1H3", "smiles": "CCC(=O)c1ccc2Sc3ccccc3Nc2c1"}, {"compound_id": 3433852, "pref_name": "1-(2-(4-CHLOROPHENYL)ACETYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "FKBHIBDENIHTMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O2/c1-12(2)20-15-5-3-4-6-16(15)21(18(20)23)17(22)11-13-7-9-14(19)10-8-13/h3-10H,1,11H2,2H3", "smiles": "CC(=C)N1C(=O)N(C(=O)Cc2ccc(Cl)cc2)c3ccccc13"}, {"compound_id": 3449264, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(3-FLUORO-4-HEXYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "LJDUFUFRQHJWCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F3NO/c1-2-3-4-5-7-14-10-11-15(12-18(14)24)19-13-26-21(25-19)20-16(22)8-6-9-17(20)23/h6,8-12,19H,2-5,7,13H2,1H3", "smiles": "CCCCCCc1ccc(cc1F)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3445686, "pref_name": "2-{2-[4-(4-NITROPHENOXY)BENZYLIDENE]HYDRAZINYL}-1,3-BENZOTHIAZOLE", "inchikey": "KEFVWLWIWRTFIP-FYJGNVAPSA-N", "inchi": "InChI=1S/C20H14N4O3S/c25-24(26)15-7-11-17(12-8-15)27-16-9-5-14(6-10-16)13-21-23-20-22-18-3-1-2-4-19(18)28-20/h1-13H,(H,22,23)/b21-13+", "smiles": "[O-][N+](=O)c1ccc(Oc2ccc(\\C=N\\Nc3nc4ccccc4s3)cc2)cc1"}, {"compound_id": 3221376, "pref_name": "CARBONIC ACID, ZINC SALT (1:1)", "inchikey": "FMRLDPWIRHBCCC-UHFFFAOYSA-L", "inchi": "InChI=1S/CH2O3.Zn/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2", "smiles": "[Zn++].[O-]C([O-])=O"}, {"compound_id": 3195740, "pref_name": "HYDROBROMIDE A-AMINO-<U+03B3>-BUTYROLACTONE", "inchikey": "QJPWUUJVYOJNMH-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2", "smiles": "NC1CCOC1=O"}, {"compound_id": 3261584, "pref_name": "2-[2,3-BIS(2-HYDROXYPROPOXY)PROPOXY]-1-METHYLETHYL ACRYLATE", "inchikey": "MNJSNFFITSYDEC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O7/c1-5-15(18)22-13(4)8-20-10-14(21-7-12(3)17)9-19-6-11(2)16/h5,11-14,16-17H,1,6-10H2,2-4H3", "smiles": "O=C(OC(C)COCC(OCC(O)C)COCC(O)C)C=C"}, {"compound_id": 3262229, "pref_name": "DIMETHYL TRIMETHYLSILYL PHOSPHITE", "inchikey": "HWMXPTIFAGBDIK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H15O3PSi/c1-6-9(7-2)8-10(3,4)5/h1-5H3", "smiles": "O(P(OC)O[Si](C)(C)C)C"}, {"compound_id": 3244907, "pref_name": "TETRAHYDRO-6,6-DIMETHYL-3-THIOXO-1,2,4-TRIAZIN-5(2H)-ONE", "inchikey": "QUNUNCZHJTZYMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3OS/c1-5(2)3(9)6-4(10)7-8-5/h8H,1-2H3,(H2,6,7,9,10)", "smiles": "CC1(C)NNC(=S)NC1=O"}, {"compound_id": 3250576, "pref_name": "AMFEPENTOREX", "inchikey": "XWNBHORZFYYYIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25N/c1-4-5-6-7-14-8-10-15(11-9-14)12-13(2)16-3/h8-11,13,16H,4-7,12H2,1-3H3", "smiles": "CCCCCc1ccc(CC(C)NC)cc1"}, {"compound_id": 3211710, "pref_name": "N-ACETOACETYL-DEACETYLCOLCHICINE", "inchikey": "GDIQBIGGQLDOAP-KRWDZBQOSA-N", "inchi": "InChI=1S/C24H27NO7/c1-13(26)10-21(28)25-17-8-6-14-11-20(30-3)23(31-4)24(32-5)22(14)15-7-9-19(29-2)18(27)12-16(15)17/h7,9,11-12,17H,6,8,10H2,1-5H3,(H,25,28)/t17-/m0/s1", "smiles": "CC(=O)CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC"}, {"compound_id": 2322239, "pref_name": "FONADELPAR", "inchikey": "WWKYLBGQYALEDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23F3N2O4S/c1-13(2)23-21(35-24(29-23)15-4-6-16(7-5-15)25(26,27)28)9-8-18-17-10-14(3)19(33-12-22(31)32)11-20(17)34-30-18/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,31,32)", "smiles": "Cc1cc2c(CCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)noc2cc1OCC(=O)O"}, {"compound_id": 3233854, "pref_name": "C24:1 CER", "inchikey": "VJSBNBBOSZJDKB-KPEYJIHVSA-N", "inchi": "InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1", "smiles": "CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O"}, {"compound_id": 2127003, "pref_name": "INARIGIVIR", "inchikey": "LYMICVBGNUEHGE-FUQPUAIBSA-N", "inchi": "InChI=1S/C20H26N7O10PS/c1-33-16-15(10(5-28)36-19(16)26-3-2-12(30)25-20(26)31)37-38(32,39)34-6-11-9(29)4-13(35-11)27-8-24-14-17(21)22-7-23-18(14)27/h2-3,7-11,13,15-16,19,28-29H,4-6H2,1H3,(H,32,39)(H2,21,22,23)(H,25,30,31)/t9-,10+,11+,13+,15+,16+,19+,38?/m0/s1", "smiles": "CO[C@@H]1[C@H](OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O"}, {"compound_id": 3243028, "pref_name": "N-(2,6-DIMETHYLPHENYL)-2-HYDROXYACETAMIDE", "inchikey": "LUIJJBHAVXGCTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-7-4-3-5-8(2)10(7)11-9(13)6-12/h3-5,12H,6H2,1-2H3,(H,11,13)", "smiles": "CC1=CC=CC(C)=C1NC(=O)CO"}, {"compound_id": 3248698, "pref_name": "LODINIXIL", "inchikey": "GMMWNTHAIOJBSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN4/c1-9-6-5-7-11(10(9)2)16-13-8-12(15)17-14(18-13)19(3)4/h5-8H,1-4H3,(H,16,17,18)", "smiles": "CN(C)c1nc(Cl)cc(Nc2cccc(C)c2C)n1"}, {"compound_id": 3439992, "pref_name": "N,N-DIMETHYL-4[1-PHENYL-3-(PYRIDIN-3-YL)-4,5-DIHYDRO-1HPYRAZOL-5-YL]BENZENAMINE", "inchikey": "GQZWWRMRSOPDBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4/c1-25(2)19-12-10-17(11-13-19)22-15-21(18-7-6-14-23-16-18)24-26(22)20-8-4-3-5-9-20/h3-14,16,22H,15H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2c3ccccc3)c4cccnc4"}, {"compound_id": 3436416, "pref_name": "(R)-ETHYL 5-AMINO-4-(3-METHOXYPHENYL)-2-METHYL-4,6,7,8,9,10-HEXAHYDROCYCLOHEPTA[E]PYRANO[2,3-B]PYRIDINE-3-CARBOXYLATE", "inchikey": "CGAQBZKVXONIKP-FQEVSTJZSA-N", "inchi": "InChI=1S/C24H28N2O4/c1-4-29-24(27)19-14(2)30-23-21(20(19)15-9-8-10-16(13-15)28-3)22(25)17-11-6-5-7-12-18(17)26-23/h8-10,13,20H,4-7,11-12H2,1-3H3,(H2,25,26)/t20-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCCc3c(N)c2[C@H]1c4cccc(OC)c4"}, {"compound_id": 3212309, "pref_name": "4-CHLORO-6-NITRO-O-CRESOL", "inchikey": "AQCYSHAXKXQEFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c1-4-2-5(8)3-6(7(4)10)9(11)12/h2-3,10H,1H3", "smiles": "Cc1cc(Cl)cc(c1O)[N+](=O)[O-]"}, {"compound_id": 3210869, "pref_name": "DIVINYL SULFONE", "inchikey": "AFOSIXZFDONLBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2", "smiles": "C=CS(=O)(=O)C=C"}, {"compound_id": 3452936, "pref_name": "2-(4-CHLOROBENZYLIDENE)-7-METHYL-3-OXO-N,5-DIPHENYL-2,3-DIHYDRO-5H(1,3)OXAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "QOSGTPYFCAVCLQ-JWGURIENSA-N", "inchi": "InChI=1S/C27H20ClN3O3/c1-17-23(25(32)30-21-10-6-3-7-11-21)24(19-8-4-2-5-9-19)31-26(33)22(34-27(31)29-17)16-18-12-14-20(28)15-13-18/h2-16,24H,1H3,(H,30,32)/b22-16-", "smiles": "CC1=C(C(N2C(=N1)O\\C(=C/c3ccc(Cl)cc3)\\C2=O)c4ccccc4)C(=O)Nc5ccccc5"}, {"compound_id": 3432196, "pref_name": "2-(4-METHOXYPHENYL)-5-NITRO-1H-BENZO[D]IMIDAZOLE ", "inchikey": "JICZNRHKLQRCIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O3/c1-20-11-5-2-9(3-6-11)14-15-12-7-4-10(17(18)19)8-13(12)16-14/h2-8H,1H3,(H,15,16)", "smiles": "COc1ccc(cc1)c2nc3cc(ccc3[nH]2)[N+](=O)[O-]"}, {"compound_id": 3231480, "pref_name": "2-METHYLNAPHTHALENE-1,4-DIYL DIBENZOATE", "inchikey": "BVVDINJVWBJRHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18O4/c1-17-16-22(28-24(26)18-10-4-2-5-11-18)20-14-8-9-15-21(20)23(17)29-25(27)19-12-6-3-7-13-19/h2-16H,1H3", "smiles": "Cc1cc(OC(=O)c2ccccc2)c2ccccc2c1OC(=O)c1ccccc1"}, {"compound_id": 3458537, "pref_name": "6-(3-ETHYLPHENYLTHIO)-1-(2-HYDROXYETHOXY)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "KBGVXUOLBWDWBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O4S/c1-3-11-5-4-6-12(9-11)22-14-10(2)13(19)16-15(20)17(14)21-8-7-18/h4-6,9,18H,3,7-8H2,1-2H3,(H,16,19,20)", "smiles": "CCc1cccc(SC2=C(C)C(=O)NC(=O)N2OCCO)c1"}, {"compound_id": 3442827, "pref_name": "PHILLYGENIN", "inchikey": "CPJKKWDCUOOTEW-YJPXFSGGSA-N", "inchi": "InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21-/m0/s1", "smiles": "COc1ccc(cc1OC)[C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4ccc(O)c(OC)c4"}, {"compound_id": 3195112, "pref_name": "(\u00b1)-2-AMINOPIMELIC ACID", "inchikey": "JUQLUIFNNFIIKC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)", "smiles": "O=C(O)CCCCC(N)C(=O)O"}, {"compound_id": 3225620, "pref_name": "STROPHALLOSIDE", "inchikey": "HULMNSIAKWANQO-ABOSTDGNSA-N", "inchi": "InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,22-,23-,24-,25+,26-,27+,28+,29+/m1/s1", "smiles": "C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O"}, {"compound_id": 3432663, "pref_name": "METHYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "JIRSUNIMILJIAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16FN3O4S2/c1-16(2,3)13-19-20(15(22)24-13)10-6-9-11(5-8(10)17)26-14(18-9)25-7-12(21)23-4/h5-6H,7H2,1-4H3", "smiles": "COC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1"}, {"compound_id": 3205466, "pref_name": "CARBAMIC ACID, [2-OXO-4-(TRIFLUOROMETHYL)-2H-1-BENZOPYRAN-7-YL]-, ETHYL ESTER", "inchikey": "VUJLMASTRUYUHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F3NO4/c1-2-20-12(19)17-7-3-4-8-9(13(14,15)16)6-11(18)21-10(8)5-7/h3-6H,2H2,1H3,(H,17,19)", "smiles": "CCOC(=O)Nc1cc2c(cc1)c(cc(=O)o2)C(F)(F)F"}, {"compound_id": 3433167, "pref_name": "METHYL 3-(4-(3-(2,6-DIFLUOROBENZOYL)UREIDO)PHENYL)-4,5-DIHYDROISOXAZOLE-5-CARBOXYLATE", "inchikey": "YRVMDZFHEDDFFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F2N3O5/c1-28-18(26)15-9-14(24-29-15)10-5-7-11(8-6-10)22-19(27)23-17(25)16-12(20)3-2-4-13(16)21/h2-8,15H,9H2,1H3,(H2,22,23,25,27)", "smiles": "COC(=O)C1CC(=NO1)c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2"}, {"compound_id": 3450418, "pref_name": "2-((4-CHLOROPHENOXY)METHYL)-6,7-DIMETHOXY-3-METHYL-3H-QUINAZOLIN-4-ONE", "inchikey": "RCKDEASSZHWKQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClN2O4/c1-21-17(10-25-12-6-4-11(19)5-7-12)20-14-9-16(24-3)15(23-2)8-13(14)18(21)22/h4-9H,10H2,1-3H3", "smiles": "COc1cc2N=C(COc3ccc(Cl)cc3)N(C)C(=O)c2cc1OC"}, {"compound_id": 2318594, "pref_name": "ALUMINUM SULFATE", "inchikey": "DIZPMCHEQGEION-UHFFFAOYSA-H", "inchi": "InChI=1S/2Al.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6", "smiles": "O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3]"}, {"compound_id": 3255179, "pref_name": "1,1'-SPIROBI[1H-INDENE]-5,5',6,6'-TETROL, 2,2',3,3'-TETRAHYDRO-3,3,3',3'-TETRAMETHYL-", "inchikey": "POFMQEVZKZVAPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24O4/c1-19(2)9-21(13-7-17(24)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(25)8-14(12)21/h5-8,22-25H,9-10H2,1-4H3", "smiles": "CC1(C)CC2(CC(C)(C)c3cc(O)c(O)cc23)c2cc(O)c(O)cc12"}, {"compound_id": 3257436, "pref_name": "3-AMINO-N-5-CHLOROPYRIMIDIN-2-YLBENZENESULPHONAMIDE", "inchikey": "HWRUOPCDGPXWRR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9ClN4O2S/c11-7-5-13-10(14-6-7)15-18(16,17)9-3-1-2-8(12)4-9/h1-6H,12H2,(H,13,14,15)", "smiles": "O=S(=O)(NC1=NC=C(Cl)C=N1)C=2C=CC=C(N)C2"}, {"compound_id": 3251129, "pref_name": "DINITRONAPHTHALENESULPHONIC ACID", "inchikey": "NMMHJWYKFNBEFR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6N2O7S/c13-11(14)8-5-6-3-1-2-4-7(6)10(20(17,18)19)9(8)12(15)16/h1-5H,(H,17,18,19)", "smiles": "O=[N+]([O-])C1=CC=2C=CC=CC2C(=C1[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3208559, "pref_name": "(-)-DIBENZOYL-L-TARTARIC ACID", "inchikey": "YONLFQNRGZXBBF-OKILXGFUSA-N", "inchi": "InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/t13-,14+", "smiles": "[O-]C(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c2ccccc2)C([O-])=O"}, {"compound_id": 3228568, "pref_name": "N-ISOPENTYLADENOSINE", "inchikey": "AYGMJXUCSYBOMJ-SDBHATRESA-N", "inchi": "InChI=1/C15H23N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-9,11-12,15,21-23H,3-5H2,1-2H3,(H,16,17,18)", "smiles": "OCC1OC(N2C=NC=3C(=NC=NC32)NCCC(C)C)C(O)C1O"}, {"compound_id": 3220828, "pref_name": "CYCLOPROPANAMINE, N-METHYL-N-PROPYL-", "inchikey": "HFFBUTJCQGSVLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N/c1-3-6-8(2)7-4-5-7/h7H,3-6H2,1-2H3", "smiles": "CCCN(C)C1CC1"}, {"compound_id": 3224444, "pref_name": "BIS(8-METHYLNONYL) BUT-2-ENEDIOATE", "inchikey": "WVUCNLQROBXNOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H44O4/c1-21(2)15-11-7-5-9-13-19-27-23(25)17-18-24(26)28-20-14-10-6-8-12-16-22(3)4/h17-18,21-22H,5-16,19-20H2,1-4H3", "smiles": "CC(C)CCCCCCCOC(=O)C=CC(=O)OCCCCCCCC(C)C"}, {"compound_id": 3200704, "pref_name": "PERFLUOROOCTANOIC ANHYDRIDE", "inchikey": "NBEDTLDKOMPAQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16F30O3/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1(47)49-2(48)4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3437444, "pref_name": "2-(4-ISOPROPOXYPHENYL)-4(5)-PHENYLIMIDAZOLE", "inchikey": "VKFIYIHMSVHECX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O/c1-13(2)21-16-10-8-15(9-11-16)18-19-12-17(20-18)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,19,20)", "smiles": "CC(C)Oc1ccc(cc1)c2nc(c[nH]2)c3ccccc3"}, {"compound_id": 3435029, "pref_name": "1-ETHYL-2-NITRO-3-((TETRAHYDROFURAN-3-YL)METHYL)GUANIDINE ", "inchikey": "GYKVGHGPASBCMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N4O3/c1-2-9-8(11-12(13)14)10-5-7-3-4-15-6-7/h7H,2-6H2,1H3,(H2,9,10,11)", "smiles": "CCN\\C(=N/[N+](=O)[O-])\\NCC1CCOC1"}, {"compound_id": 3249805, "pref_name": "CIS-OCTAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "JKYNCKNIVHDOKU-BQBZGAKWSA-N", "inchi": "InChI=1/C8H13NO/c10-8-7-4-2-1-3-6(7)5-9-8/h6-7H,1-5H2,(H,9,10)", "smiles": "O=C1NCC2CCCCC12"}, {"compound_id": 3252799, "pref_name": "5-ISOPROPYLBARBITURIC ACID", "inchikey": "GFPIGNBQTXNNAG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O3/c1-3(2)4-5(10)8-7(12)9-6(4)11/h3-4H,1-2H3,(H2,8,9,10,11,12)", "smiles": "O=C1NC(=O)C(C(=O)N1)C(C)C"}, {"compound_id": 3448890, "pref_name": "STRIGOL", "inchikey": "VOFXXOPWCBSPAA-KCNJUGRMSA-N", "inchi": "InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1", "smiles": "CC1=C[C@H](O\\C=C\\2/[C@H]3CC4=C([C@H]3OC2=O)C(C)(C)CC[C@@H]4O)OC1=O"}, {"compound_id": 3258431, "pref_name": "6-HYDROXYASTEMIZOLE", "inchikey": "GJJYAIIDIMCSIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31FN4O2/c1-35-25-9-4-20(5-10-25)12-15-32-16-13-23(14-17-32)30-28-31-26-11-8-24(34)18-27(26)33(28)19-21-2-6-22(29)7-3-21/h2-11,18,23,34H,12-17,19H2,1H3,(H,30,31)", "smiles": "COc1ccc(cc1)CCN1CCC(CC1)N=c1[nH]c2ccc(cc2n1Cc1ccc(cc1)F)O"}, {"compound_id": 3231955, "pref_name": "3,4-DICHLOROISOTHIAZOLE-5-CARBONYL CHLORIDE", "inchikey": "MSSXWKAJMRSAGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Cl3NOS/c5-1-2(4(7)9)10-8-3(1)6", "smiles": "ClC(=O)c1snc(Cl)c1Cl"}, {"compound_id": 3204755, "pref_name": "NORCODEINE", "inchikey": "HKOIXWVRNLGFOR-KOFBORESSA-N", "inchi": "InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10?,11-,12?,16?,17+/m1/s1", "smiles": "COc1ccc2C[C@H]3NCC[C@@]45C(Oc1c24)C(O)C=CC35"}, {"compound_id": 3199277, "pref_name": "DISULFIDE, 2,6-DIMETHYLPHENYL 3,4-DIMETHYLPHENYL", "inchikey": "OZWDRTMANSFLHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-8-9-15(10-14(11)4)17-18-16-12(2)6-5-7-13(16)3/h5-10H,1-4H3", "smiles": "Cc1cccc(C)c1SSc1cc(C)c(C)cc1"}, {"compound_id": 3455263, "pref_name": "4-(3,3-DIMETHYLBUTANOYL)-3-MESITYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "FYNUIOVGICLBAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30O3/c1-14-11-15(2)18(16(3)12-14)19-20(17(24)13-22(4,5)6)23(26-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3", "smiles": "Cc1cc(C)c(C2=C(C(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1"}, {"compound_id": 3199180, "pref_name": "SODIUM BIS[3-[(8-HYDROXYQUINOLIN-5-YL)AZO]BENZENESULPHONATO(2-)]COBALTATE(1-)", "inchikey": "RNUGXLPHHBGAEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3O4S/c19-14-7-6-13(12-5-2-8-16-15(12)14)18-17-10-3-1-4-11(9-10)23(20,21)22/h1-9,19H,(H,20,21,22)", "smiles": "[Na+].[Co+3].[O-]c1ccc(N=Nc2cccc(c2)[S]([O-])(=O)=O)c3cccnc13.[O-]c4ccc(N=Nc5cccc(c5)[S]([O-])(=O)=O)c6cccnc46"}, {"compound_id": 3212067, "pref_name": "1-(CYANOACETYL)PIPERIDINE", "inchikey": "ANLQHFYDQPMDJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O/c9-5-4-8(11)10-6-2-1-3-7-10/h1-4,6-7H2", "smiles": "O=C(CC#N)N1CCCCC1"}, {"compound_id": 3451583, "pref_name": "1-((4-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)-1-HYDROXYCYCLOHEXYL)METHYL)-3-P-TOLYLUREA", "inchikey": "IMNQTGUYCBRAOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32BrClN2O3/c1-20-2-9-26(10-3-20)33-28(34)32-19-29(35)14-12-21(13-15-29)16-23-17-24(30)6-11-27(23)36-18-22-4-7-25(31)8-5-22/h2-11,17,21,35H,12-16,18-19H2,1H3,(H2,32,33,34)", "smiles": "Cc1ccc(NC(=O)NCC2(O)CCC(Cc3cc(Br)ccc3OCc4ccc(Cl)cc4)CC2)cc1"}, {"compound_id": 3211433, "pref_name": "6,7,8,9-TETRAHYDRO-9-METHYL-4-(TRIFLUOROMETHYL)-2H-PYRANO[3,2-G]QUINOLIN-2-ONE", "inchikey": "IMVPLRZGEHZIEM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12F3NO2/c1-18-4-2-3-8-5-9-10(14(15,16)17)6-13(19)20-12(9)7-11(8)18/h5-7H,2-4H2,1H3", "smiles": "O=C1OC=2C=C3C(=CC2C(=C1)C(F)(F)F)CCCN3C"}, {"compound_id": 2127509, "pref_name": "NEMIRALISIB", "inchikey": "MCIDWGZGWVSZMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)", "smiles": "CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1"}, {"compound_id": 3196120, "pref_name": "MOENOMYCIN C1", "inchikey": "RACOXYJYNHAPPJ-DEPIUKECSA-N", "inchi": "InChI=1S/C62H96N5O28P/c1-28(2)15-14-17-29(3)18-19-31(5)22-25-62(10,11)24-13-12-16-30(4)23-26-85-38(56(80)81)27-86-96(83,84)95-60-53(50(94-61(64)82)47(77)51(91-60)54(63)78)93-58-41(66-35(9)69)42(72)48(32(6)88-58)89-57-40(65-34(8)68)43(73)49(33(7)87-57)90-59-46(76)44(74)45(75)52(92-59)55(79)67-39-36(70)20-21-37(39)71/h13,15,18,23-24,32-33,38,40-53,57-60,70,72-77H,5,12,14,16-17,19-22,25-27H2,1-4,6-11H3,(H2,63,78)(H2,64,82)(H,65,68)(H,66,69)(H,67,79)(H,80,81)(H,83,84)/b24-13+,29-18+,30-23-", "smiles": "CC1C(C(C(C(O1)OC2C(C(C(OC2OP(=O)(O)OCC(C(=O)O)OC/C=C(/C)CC/C=C/C(C)(C)CCC(=C)C/C=C(C)/CCC=C(C)C)C(=O)N)O)OC(=O)N)NC(=O)C)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C(=O)NC5=C(CCC5=O)O)O)O)O)O)NC(=O)C"}, {"compound_id": 3249293, "pref_name": "4-[METHYL[(PENTADECAFLUOROHEPTYL)SULFONYL]AMINO]BUTYL METHACRYLATE", "inchikey": "CRGIYPZDEQHQFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16F15NO4S/c1-8(2)9(33)36-7-5-4-6-32(3)37(34,35)16(30,31)14(25,26)12(21,22)10(17,18)11(19,20)13(23,24)15(27,28)29/h1,4-7H2,2-3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCOC(=O)C(=C)C"}, {"compound_id": 3453446, "pref_name": "N-(2,4-DICHLOROBENZYL)CINNAMAMIDE", "inchikey": "QKKDWSSJADTFSI-RMKNXTFCSA-N", "inchi": "InChI=1S/C16H13Cl2NO/c17-14-8-7-13(15(18)10-14)11-19-16(20)9-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20)/b9-6+", "smiles": "Clc1ccc(CNC(=O)\\C=C\\c2ccccc2)c(Cl)c1"}, {"compound_id": 3200544, "pref_name": "4-[2-(4-FLUOROPHENYL)-1,3-DIOXOLAN-2-YL]-2-NITROANILINE", "inchikey": "ISYYBUVYPKLKIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H13FN2O4/c16-12-4-1-10(2-5-12)15(21-7-8-22-15)11-3-6-13(17)14(9-11)18(19)20/h1-6,9H,7-8,17H2", "smiles": "O=[N+]([O-])C1=CC(=CC=C1N)C2(OCCO2)C3=CC=C(F)C=C3"}, {"compound_id": 3444007, "pref_name": "N-PROPYL 2-(3-METHOXYPHENOXY)ACETATE", "inchikey": "QWUFRLZOSWRAGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-3-7-15-12(13)9-16-11-6-4-5-10(8-11)14-2/h4-6,8H,3,7,9H2,1-2H3", "smiles": "CCCOC(=O)COc1cccc(OC)c1"}, {"compound_id": 3437650, "pref_name": "1-(3-(4-(2-FLUOROPHENYL)PIPERAZIN-1-YL)-2-HYDROXYPROPYL)PYRROLIDIN-2-ONE", "inchikey": "RHSWMANYLKYBHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24FN3O2/c18-15-4-1-2-5-16(15)20-10-8-19(9-11-20)12-14(22)13-21-7-3-6-17(21)23/h1-2,4-5,14,22H,3,6-13H2", "smiles": "OC(CN1CCN(CC1)c2ccccc2F)CN3CCCC3=O"}, {"compound_id": 3215691, "pref_name": "2,2-DIMETHOXYETHYL[(6-METHOXY-1,4-DIMETHYL-9H-CARBAZOL-3-YL)METHYLENE]AMINE", "inchikey": "RNHYBKIMERJWKO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24N2O3/c1-12-8-14(10-21-11-18(24-4)25-5)13(2)19-16-9-15(23-3)6-7-17(16)22-20(12)19/h6-10,18,22H,11H2,1-5H3", "smiles": "COC(OC)CN=Cc2cc(C)c3nc1ccc(OC)cc1c3c2C"}, {"compound_id": 3203305, "pref_name": "2,4-DIMETHYLPYRIDINE 1-OXIDE", "inchikey": "KMQVCYOPBMKRKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-6-3-4-8(9)7(2)5-6/h3-5H,1-2H3", "smiles": "Cc1cc(C)[n+]([O-])cc1"}, {"compound_id": 3256116, "pref_name": "(S)-(-)-MEXILETINE, M-HYDROXYL", "inchikey": "LBHCZYGJQAXJSW-QMMMGPOBSA-N", "inchi": "InChI=1S/C11H17NO2/c1-7-4-5-10(13)9(3)11(7)14-6-8(2)12/h4-5,8,13H,6,12H2,1-3H3/t8-/m0/s1", "smiles": "Cc1ccc(c(C)c1OC[C@H](C)N)O"}, {"compound_id": 3449424, "pref_name": "METHYL METHOXY(2-((2-(PHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)CARBAMATE", "inchikey": "CAEMHUWGKIOTHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F3N4O4/c1-30-20(29)28(31-2)16-11-7-6-8-14(16)13-32-18-12-17(21(22,23)24)26-19(27-18)25-15-9-4-3-5-10-15/h3-12H,13H2,1-2H3,(H,25,26,27)", "smiles": "CON(C(=O)OC)c1ccccc1COc2cc(nc(Nc3ccccc3)n2)C(F)(F)F"}, {"compound_id": 3213580, "pref_name": "[2R-(4R*,8R*)]-(\u00b1)-3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-2H-BENZOPYRAN-6-YL DIHYDROGEN PHOSPHATE", "inchikey": "JUIUXBHZFNHITF-IEOSBIPESA-N", "inchi": "InChI=1S/C29H51O5P/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(34-35(30,31)32)23(5)24(6)28(26)33-29/h20-22H,9-19H2,1-8H3,(H2,30,31,32)/t21-,22-,29-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O[P](O)(O)=O)c(C)c(C)c2O1"}, {"compound_id": 3193932, "pref_name": "17-NORCURAN-16-PROPANOIC ACID, 19,20-DIDEHYDRO-.BETA.,18-EPOXY-10,11-DIHYDRO-12-NITRO-10,11-DIOXO-, (.BETA.S,16.BETA.)-", "inchikey": "IVEMPCACOMNRGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)", "smiles": "OC(=O)CC1OCC=C2CN3CCC45C3CC2C1C4NC1=C(C(=O)C(=O)C=C51)[N+]([O-])=O"}, {"compound_id": 3211451, "pref_name": "IOFRATOL", "inchikey": "NNZBBKHCMKTQJQ-HWYHXSKPSA-N", "inchi": "InChI=1S/C31H36I6N6O13/c1-9(48)26(51)42-24-20(34)14(18(32)16(22(24)36)30(55)40-11(5-44)6-45)28(53)38-3-13(50)4-39-29(54)15-19(33)17(31(56)41-12(7-46)8-47)23(37)25(21(15)35)43-27(52)10(2)49/h9-13,44-50H,3-8H2,1-2H3,(H,38,53)(H,39,54)(H,40,55)(H,41,56)(H,42,51)(H,43,52)/t9-,10+,13?", "smiles": "C[C@@H](O)C(=O)Nc1c(I)c(C(=O)NCC(O)CNC(=O)c2c(I)c(NC(=O)[C@H](C)O)c(I)c(C(=O)NC(CO)CO)c2I)c(I)c(C(=O)NC(CO)CO)c1I"}, {"compound_id": 3452336, "pref_name": "5-((3-(6,8-DIBROMO-2-OXO-2H-CHROMENE-3-YL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "AUJGQXCCJCZMJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H12Br2N4O5/c24-16-8-11-6-14(22(32)34-18(11)9-17(16)25)19-12(7-15-20(30)26-23(33)27-21(15)31)10-29(28-19)13-4-2-1-3-5-13/h1-10H,(H2,26,27,30,31,33)", "smiles": "Brc1cc2OC(=O)C(=Cc2cc1Br)c3nn(cc3C=C4C(=O)NC(=O)NC4=O)c5ccccc5"}, {"compound_id": 3434831, "pref_name": "N-(DIETHYLAMINYLTHIO)-N'-(2,6-DIFLUOROBENZOYL)-N-(4-(TRIFLUOROMETHOXY)PHENYL)UREA", "inchikey": "IDZOZWFKBKXENY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F5N3O3S/c1-3-26(4-2)31-27(12-8-10-13(11-9-12)30-19(22,23)24)18(29)25-17(28)16-14(20)6-5-7-15(16)21/h5-11H,3-4H2,1-2H3,(H,25,28,29)", "smiles": "CCN(CC)SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(OC(F)(F)F)cc2"}, {"compound_id": 3262009, "pref_name": "TETRASODIUM 3,3'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[4,5-DIHYDROXYNAPHTHALENE-2,7-DISULPHONATE]", "inchikey": "JRSUTLDDNLWTTA-UHFFFAOYSA-J", "inchi": "InChI=1/C34H26N4O18S4.4Na/c1-55-25-9-15(3-5-21(25)35-37-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-23(39)29(17)33(31)41)16-4-6-22(26(10-16)56-2)36-38-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-24(40)30(18)34(32)42;;;;/h3-14,39-42H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C2=C(O)C(N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C(O)=C6C(O)=CC(=CC6=CC5S(=O)(=O)[O-])S(=O)(=O)[O-])C(OC)=C4)=C(C=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 3216950, "pref_name": "CYCLOHEXANE, DOCOSYL-", "inchikey": "UCGNTQHMZUJDJR-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCCCCCCCC1CCCCC1"}, {"compound_id": 3458123, "pref_name": "4-BENZYL-5-HYDROXY-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "FUDUYBXLEUOWMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O2/c22-18-16(12-11-14-7-3-1-4-8-14)20-19(23)21-17(18)13-15-9-5-2-6-10-15/h1-10,16-18,22H,11-13H2,(H2,20,21,23)", "smiles": "OC1C(CCc2ccccc2)NC(=O)NC1Cc3ccccc3"}, {"compound_id": 3457360, "pref_name": "3-(4-METHOXYPHENYL)-4-(3-(4-(METHYLTHIO)PHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-1-PHENYL-1HPYRAZOLE", "inchikey": "PRGOXZSFRYSZBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H28N4OS/c1-37-27-17-13-24(14-18-27)32-29(22-35(34-32)25-9-5-3-6-10-25)31-21-30(23-15-19-28(38-2)20-16-23)33-36(31)26-11-7-4-8-12-26/h3-20,22,31H,21H2,1-2H3", "smiles": "COc1ccc(cc1)c2nn(cc2C3CC(=NN3c4ccccc4)c5ccc(SC)cc5)c6ccccc6"}, {"compound_id": 3440798, "pref_name": "CIS-(R)-3-CHLORO-1-ETHYL-3-METHYL-N-[1-(4-BROMOPHENYL)-ETHYL]CYCLOBUTANECARBOXAMIDE", "inchikey": "YXGCFDMUXBPNQU-LYRGGWFBSA-N", "inchi": "InChI=1S/C16H21BrClNO/c1-4-16(9-15(3,18)10-16)14(20)19-11(2)12-5-7-13(17)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)/t11-,15-,16+/m1/s1", "smiles": "CC[C@@]1(C[C@@](C)(Cl)C1)C(=O)N[C@H](C)c2ccc(Br)cc2"}, {"compound_id": 3247549, "pref_name": "TETRABROMOBISPHENOL A BIS(2-HYDROXYETHYL) ETHER", "inchikey": "RVHUMFJSCJBNGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20Br4O4/c1-19(2,11-7-13(20)17(14(21)8-11)26-5-3-24)12-9-15(22)18(16(23)10-12)27-6-4-25/h7-10,24-25H,3-6H2,1-2H3", "smiles": "CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1"}, {"compound_id": 3217369, "pref_name": "EPICILLIN", "inchikey": "RPBAFSBGYDKNRG-NJBDSQKTSA-N", "inchi": "InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)C(=O)O)C"}, {"compound_id": 3231055, "pref_name": "4-(TRIETHOXYSILYL)BUTANE-2-THIOL", "inchikey": "XUGBJJNOIWRRPH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H24O3SSi/c1-5-11-15(12-6-2,13-7-3)9-8-10(4)14/h10,14H,5-9H2,1-4H3", "smiles": "SC(C)CC[Si](OCC)(OCC)OCC"}, {"compound_id": 3451045, "pref_name": "4,12-SECO-4,12-DIHYDRORYANODIN", "inchikey": "GNYCXTYUXOEDDT-OTINFUGDSA-N", "inchi": "InChI=1S/C25H37NO9/c1-12(2)24(33)17(34-18(29)14-7-6-10-26-14)16(28)20(4)11-23(32)21(24,5)19(30)25(35-23)15(27)13(3)8-9-22(20,25)31/h6-7,10,12-13,15-17,19,26-28,30-33H,8-9,11H2,1-5H3/t13-,15+,16+,17-,19-,20+,21-,22-,23-,24+,25-/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@H](O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@H](O)[C@]14C"}, {"compound_id": 3248255, "pref_name": "2-(2-ETHYL-6-METHYLANILINO)-2-OXOETHANE-1-SULFONIC ACID", "inchikey": "QPVPJECIHVSBLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO4S/c1-3-9-6-4-5-8(2)11(9)12-10(13)7-17(14,15)16/h4-6H,3,7H2,1-2H3,(H,12,13)(H,14,15,16)", "smiles": "CCc1cccc(C)c1NC(=O)CS(O)(=O)=O"}, {"compound_id": 3234272, "pref_name": "BENZENESULFONIC ACID, 2,2'-(1,2-ETHENEDIYL)BIS[5-[[4-METHOXY-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-", "inchikey": "ONAMMOQWYFWXJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H30N10O8S2/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44)/b14-13+", "smiles": "COc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])c(c2)S(=O)(=O)[O-])n1"}, {"compound_id": 3246426, "pref_name": "N-[[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULPHONYL]-L-CYSTINE", "inchikey": "USWIMCHOXDPGKC-KBPBESRZSA-N", "inchi": "InChI=1/C18H23N3O6S3/c1-21(2)15-7-3-6-12-11(15)5-4-8-16(12)30(26,27)20-14(18(24)25)10-29-28-9-13(19)17(22)23/h3-8,13-14,20H,9-10,19H2,1-2H3,(H,22,23)(H,24,25)", "smiles": "O=C(O)C(N)CSSCC(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)C(=O)O"}, {"compound_id": 3194539, "pref_name": "1H-PYRAZOLE-3-CARBOXYLIC ACID, 4,5-DIHYDRO-1-(2-METHYL-4-SULFOPHENYL)-5-OXO-", "inchikey": "WPBFQWYLRKBVCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O6S/c1-6-4-7(20(17,18)19)2-3-9(6)13-10(14)5-8(12-13)11(15)16/h2-4H,5H2,1H3,(H,15,16)(H,17,18,19)", "smiles": "Cc1c(ccc(c1)S(=O)(=O)O)N1N=C(CC1=O)C(=O)O"}, {"compound_id": 3211071, "pref_name": "N-(3-(BIS(2-HYDROXYETHYL)AMINO)PROPYL)-PERFLUOROOCTANAMIDE", "inchikey": "PJFLHAJVWSCWMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17F15N2O3/c16-9(17,8(35)31-2-1-3-32(4-6-33)5-7-34)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h33-34H,1-7H2,(H,31,35)", "smiles": "OCCN(CCO)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3226633, "pref_name": "3-[2-[2-(HEPTADECENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ETHOXY]PROPIONIC ACID", "inchikey": "XKGFXGQLZRIOEF-UHFFFAOYSA-N", "inchi": "InChI=1/C25H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-19-20-27(24)21-23-30-22-18-25(28)29/h16-17H,2-15,18-23H2,1H3,(H,28,29)", "smiles": "O=C(O)CCOCCN1C(=NCC1)C=CCCCCCCCCCCCCCCC"}, {"compound_id": 3218181, "pref_name": "ETHANOL, 2-[(6-AMINO-2-NAPHTHALENYL)SULFONYL]-", "inchikey": "KJADNHVFXWOWKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO3S/c13-11-3-1-10-8-12(4-2-9(10)7-11)17(15,16)6-5-14/h1-4,7-8,14H,5-6,13H2", "smiles": "Nc1cc2c(cc1)cc(cc2)S(=O)(=O)CCO"}, {"compound_id": 3206849, "pref_name": "5-[[4-(DIETHYLAMINO)PHENYL]AZO]-1,4-DIMETHYL-1H-1,2,4-TRIAZOLIUM TRICHLOROZINCATE(1-)", "inchikey": "DYHMUMNVFYZYPX-UHFFFAOYSA-L", "inchi": "InChI=1/C14H22N6.3ClH.Zn/c1-5-20(6-2)13-9-7-12(8-10-13)16-17-14-18(3)11-15-19(14)4;;;;/h7-11,14H,5-6H2,1-4H3;3*1H;/q;;;;+2/p-2/rC14H22N6.Cl3Zn/c1-5-20(6-2)13-9-7-12(8-10-13)16-17-14-18(3)11-15-19(14)4;1-4(2)3/h7-11,14H,5-6H2,1-4H3;/q;-1/p+1", "smiles": "CN2/C=N[NH+](C)C2N=Nc1ccc(cc1)N(CC)CC.Cl[Zn-](Cl)Cl"}, {"compound_id": 3427318, "pref_name": "2-CYANO-2-METHOXYIMINO-N-(5-METHYL-4,5-DIHYDROISOXAZOL-3-YLMETHYL)ACETAMIDE ", "inchikey": "GSEPQTVNLZGWRY-MDWZMJQESA-N", "inchi": "InChI=1S/C9H12N4O3/c1-6-3-7(12-16-6)5-11-9(14)8(4-10)13-15-2/h6H,3,5H2,1-2H3,(H,11,14)/b13-8+", "smiles": "CO\\N=C(/C#N)\\C(=O)NCC1=NOC(C)C1"}, {"compound_id": 3239026, "pref_name": "ZINC LAURATE", "inchikey": "GPYYEEJOMCKTPR-UHFFFAOYSA-L", "inchi": "InChI=1S/2C12H24O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2*2-11H2,1H3,(H,13,14);/q;;+2/p-2", "smiles": "[Zn++].CCCCCCCCCCCC([O-])=O.CCCCCCCCCCCC([O-])=O"}, {"compound_id": 3456266, "pref_name": "2-PHENYL-5-(P-TOLYLOXYMETHYL)-7H-[1,3,4]OXADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE", "inchikey": "YGZACOPFBUMSQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O2S/c1-12-7-9-14(10-8-12)23-11-15-19-17(25)20-18-22(15)21-16(24-18)13-5-3-2-4-6-13/h2-10H,11H2,1H3", "smiles": "Cc1ccc(OCC2=NC(=S)N=C3OC(=NN23)c4ccccc4)cc1"}, {"compound_id": 3432565, "pref_name": "NORFLURAZONE", "inchikey": "NVGOPFQZYCNLDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3", "smiles": "CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3247329, "pref_name": "TRICHLOPHENIDINE", "inchikey": "NFQIYHPAGNZAOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl5N2/c17-11-3-1-5-13(9-11)22-7-8-23(15(22)16(19,20)21)14-6-2-4-12(18)10-14/h1-6,9-10,15H,7-8H2", "smiles": "Clc1cc(ccc1)N1CCN(C1C(Cl)(Cl)Cl)c1cc(Cl)ccc1"}, {"compound_id": 2128664, "pref_name": "VICRIVIROC MALEATE", "inchikey": "GXINKQQWHLIBJA-UCIBKFKQSA-N", "inchi": "InChI=1S/C28H38F3N5O2.C4H4O4/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3;5-3(6)1-2-4(7)8/h6-9,18-19,24H,10-17H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,24-;/m0./s1", "smiles": "COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 2321164, "pref_name": "OXIGLUTATIONE", "inchikey": "YPZRWBKMTBYPTK-BJDJZHNGSA-N", "inchi": "InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O"}, {"compound_id": 3213921, "pref_name": "BENZENE, 2,4-DIMETHOXY-1-METHYL-", "inchikey": "OSNMRWURXNWCGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-7-4-5-8(10-2)6-9(7)11-3/h4-6H,1-3H3", "smiles": "COc1cc(OC)c(C)cc1"}, {"compound_id": 3220310, "pref_name": "BIS(3-METHOXYPROPYL) ADIPATE", "inchikey": "SJQDRHYTRQQLHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O6/c1-17-9-5-11-19-13(15)7-3-4-8-14(16)20-12-6-10-18-2/h3-12H2,1-2H3", "smiles": "COCCCOC(=O)CCCCC(=O)OCCCOC"}, {"compound_id": 3194747, "pref_name": "QUATERNIUM-52", "inchikey": "GUVQMDDJQBSOPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H64NO6.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31(19-25-35-28-22-32,20-26-36-29-23-33)21-27-37-30-24-34;1-5(2,3)4/h32-34H,2-30H2,1H3;(H3,1,2,3,4)/q+1;/p-3", "smiles": "CCCCCCCCCCCCCCCCCC[N+](CCOCCO)(CCOCCO)CCOCCO.[O-][P]([O-])([O-])=O"}, {"compound_id": 3214009, "pref_name": "IMINOASPARTIC ACID", "inchikey": "NMUOATVLLQEYHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)", "smiles": "OC(=O)CC(=N)C(O)=O"}, {"compound_id": 3210553, "pref_name": "BIS(2-ETHYLHEXYL) 3,3'-THIODIPROPIONATE", "inchikey": "NKNLSBYMGKTWDT-UHFFFAOYSA-N", "inchi": "InChI=1/C22H42O4S/c1-5-9-11-19(7-3)17-25-21(23)13-15-27-16-14-22(24)26-18-20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3", "smiles": "O=C(OCC(CC)CCCC)CCSCCC(=O)OCC(CC)CCCC"}, {"compound_id": 3241959, "pref_name": "N-(PHOSPHONOACETYL)-L-ORNITHINE", "inchikey": "FCIHAQFHXJOLIF-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1", "smiles": "N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O"}, {"compound_id": 2321102, "pref_name": "ALMITRINE MESYLATE", "inchikey": "MRDBGMJEPGXQHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29F2N7.2CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;2*1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);2*1H3,(H,2,3,4)", "smiles": "C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.CS(=O)(=O)O.CS(=O)(=O)O"}, {"compound_id": 3236564, "pref_name": "BENZENE, 1,2,3,5-TETRACHLORO-4-NITRO-", "inchikey": "LOCIEHQKRSFTPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HCl4NO2/c7-2-1-3(8)6(11(12)13)5(10)4(2)9/h1H", "smiles": "[O-][N+](=O)c1c(Cl)cc(Cl)c(Cl)c1Cl"}, {"compound_id": 3448305, "pref_name": "(E)-2-(3-(2,2-DICHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)-5-STYRYL-1,3,4-OXADIAZOLE", "inchikey": "LRPNYOLXCZWMGV-CMDGGOBGSA-N", "inchi": "InChI=1S/C17H16Cl2N2O/c1-17(2)12(10-13(18)19)15(17)16-21-20-14(22-16)9-8-11-6-4-3-5-7-11/h3-10,12,15H,1-2H3/b9-8+", "smiles": "CC1(C)C(C=C(Cl)Cl)C1c2oc(\\C=C\\c3ccccc3)nn2"}, {"compound_id": 3194012, "pref_name": "3-METHYLXANTHINE", "inchikey": "GMSNIKWWOQHZGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)", "smiles": "Cn1c2nc[nH]c2c(=O)[nH]c1=O"}, {"compound_id": 3456509, "pref_name": "2-((4-CHLOROPHENOXY)METHYL)-5-((2,4-DICHLOROPHENOXY)METHYL)-7H-[1,3,4]THIADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE", "inchikey": "DGHNAJXNEBBXCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11Cl3N4O2S2/c19-10-1-4-12(5-2-10)26-9-16-24-25-15(22-17(28)23-18(25)29-16)8-27-14-6-3-11(20)7-13(14)21/h1-7H,8-9H2", "smiles": "Clc1ccc(OCC2=NN3C(=NC(=S)N=C3S2)COc4ccc(Cl)cc4Cl)cc1"}, {"compound_id": 3246968, "pref_name": "4',5-DIHYDROXYDICLOFENAC", "inchikey": "DRZFITWJHHNHAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)", "smiles": "OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cc(O)cc1Cl"}, {"compound_id": 2319923, "pref_name": "PHENAZOCINE", "inchikey": "ZQHYKVKNPWDQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3", "smiles": "CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1"}, {"compound_id": 3259850, "pref_name": "N-HYDROXYBENZAMIDE", "inchikey": "VDEUYMSGMPQMIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)", "smiles": "ONC(=O)c1ccccc1"}, {"compound_id": 3245644, "pref_name": "ETHYL 4-METHYL-2-OXO-3-PENTYLCYCLOPENT-3-ENECARBOXYLATE", "inchikey": "MBBJMOHAHVDOES-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O3/c1-4-6-7-8-11-10(3)9-12(13(11)15)14(16)17-5-2/h12H,4-9H2,1-3H3", "smiles": "O=C(OCC)C1C(=O)C(=C(C)C1)CCCCC"}, {"compound_id": 3255613, "pref_name": "2-METHYL-P-BENZOQUINONE", "inchikey": "VTWDKFNVVLAELH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3", "smiles": "CC1=CC(=O)C=CC1=O"}, {"compound_id": 3449418, "pref_name": "METHYL 2-(2-((2-(2-CHLOROBENZYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "VYCVZTYVCYSJAN-NBVRZTHBSA-N", "inchi": "InChI=1S/C24H21ClF3N3O4/c1-33-14-18(22(32)34-2)17-9-5-3-8-16(17)13-35-21-11-20(24(26,27)28)30-23(31-21)29-12-15-7-4-6-10-19(15)25/h3-11,14H,12-13H2,1-2H3,(H,29,30,31)/b18-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(NCc3ccccc3Cl)n2)C(F)(F)F"}, {"compound_id": 3225449, "pref_name": "N-(5-CHLORO-2-METHOXY-4-NITROPHENYL)PYRIDIN-2-AMINE", "inchikey": "REVBFPFZYQRHLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClN3O3/c1-19-11-7-10(16(17)18)8(13)6-9(11)15-12-4-2-3-5-14-12/h2-7H,1H3,(H,14,15)", "smiles": "COc1c(Nc2ncccc2)cc(Cl)c(c1)[N+](=O)[O-]"}, {"compound_id": 3211549, "pref_name": "2-(4-METHYLCYCLOHEXYL)PIPERIDINE", "inchikey": "JBVLZTOPFKHUJA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23N/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12/h10-13H,2-9H2,1H3", "smiles": "N1CCCCC1C2CCC(C)CC2"}, {"compound_id": 3212978, "pref_name": "N,N'-PROPANEDIYLIDENEDIANILINE", "inchikey": "PNBRIIHSRHIFBF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N2/c1-13(17-15-10-6-3-7-11-15)12-16-14-8-4-2-5-9-14/h2-12H,1H3", "smiles": "N(=CC(=NC=1C=CC=CC1)C)C=2C=CC=CC2"}, {"compound_id": 3217156, "pref_name": "L-GLUTAMINE", "inchikey": "ZDXPYRJPNDTMRX-VKHMYHEASA-N", "inchi": "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1", "smiles": "NC(=O)CC[C@H](N)C(=O)O"}, {"compound_id": 3432646, "pref_name": "PROTOPORPHYRIN IX", "inchikey": "FEDYMSUPMFCVOD-KHCGGZCZSA-N", "inchi": "InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13?,26-13-,27-14?,28-15+,29-14-,30-15?,31-16-,32-16?", "smiles": "CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)C(=C5C)C=C)c(C=C)c4C)c(C)c3CCC(=O)O"}, {"compound_id": 3437404, "pref_name": "2-(8-METHYL-3-(3-METHYLBENZYLIDENE)-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "DXJAFHVEUIQFQG-MHWRWJLKSA-N", "inchi": "InChI=1S/C20H19NO3/c1-13-5-3-7-15(9-13)10-16-11-21(12-18(22)23)19-14(2)6-4-8-17(19)20(16)24/h3-10H,11-12H2,1-2H3,(H,22,23)/b16-10+", "smiles": "Cc1cccc(\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O)c1"}, {"compound_id": 3254761, "pref_name": "2-BUTANAMINE, 2-METHYL-", "inchikey": "GELMWIVBBPAMIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3", "smiles": "CCC(C)(C)[NH3+]"}, {"compound_id": 3193216, "pref_name": "FIDARESTAT", "inchikey": "WAAPEIZFCHNLKK-UFBFGSQYSA-N", "inchi": "InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1", "smiles": "NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1"}, {"compound_id": 3227488, "pref_name": "THIEPANE", "inchikey": "JWCVYQRPINPYQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12S/c1-2-4-6-7-5-3-1/h1-6H2", "smiles": "C1CCCSCC1"}, {"compound_id": 3202772, "pref_name": "2-(3-METHYL-2-BUTENYL)-1-VINYLCYCLOPENTYL ACETATE", "inchikey": "URFMDPOQTRBASQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-5-14(16-12(4)15)10-6-7-13(14)9-8-11(2)3/h5,8,13H,1,6-7,9-10H2,2-4H3", "smiles": "O=C(OC1(C=C)CCCC1CC=C(C)C)C"}, {"compound_id": 3196560, "pref_name": "1,4-DICHLORO-5,8-DIHYDROXYANTHRAQUINONE", "inchikey": "MEHLXACDLXEVBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6Cl2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H", "smiles": "Oc1c2C(=O)c3c(c(Cl)ccc3Cl)C(=O)c2c(O)cc1"}, {"compound_id": 3242415, "pref_name": "2,5-DIMETHYLBENZENESULFONIC ACID", "inchikey": "IRLYGRLEBKCYPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)", "smiles": "Cc1cc(c(C)cc1)S(=O)(=O)O"}, {"compound_id": 3239291, "pref_name": "BENZYLDIMETHYL[2-[(1-OXOALLYL)OXY]PROPYL]AMMONIUM CHLORIDE", "inchikey": "PAASWQUUUXLYAI-UHFFFAOYSA-M", "inchi": "InChI=1/C15H22NO2.ClH/c1-5-15(17)18-13(2)11-16(3,4)12-14-9-7-6-8-10-14;/h5-10,13H,1,11-12H2,2-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OC(C)C[N+](C)(C)CC=1C=CC=CC1)C=C"}, {"compound_id": 3442912, "pref_name": "NAPHTHALEN-1-YLMETHYLENE-(1H-[1,2,4]TRIAZOL-3-YL)-AMINE", "inchikey": "DVXLIIPIMNNLEB-ZSOIEALJSA-N", "inchi": "InChI=1S/C13H10N4/c1-2-7-12-10(4-1)5-3-6-11(12)8-14-13-15-9-16-17-13/h1-9H,(H,15,16,17)/b14-8-", "smiles": "C(=N/c1nc[nH]n1)/c2cccc3ccccc23"}, {"compound_id": 3205979, "pref_name": "DIMETHYL NITROTEREPHTHALATE", "inchikey": "PAYWCKGMOYQZAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3", "smiles": "COC(=O)c1ccc(C(=O)OC)c(c1)[N+]([O-])=O"}, {"compound_id": 3453012, "pref_name": "(R/S)1-[4-(4-BROMOPHENYL)PHTHALAZIN-1-YLTHIO]-3-[4-(2-ETHOXYPHENYL)PIPERAZIN-1-YL]PROPAN-2-OL", "inchikey": "WYQIZJIQGCPDDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31BrN4O2S/c1-2-36-27-10-6-5-9-26(27)34-17-15-33(16-18-34)19-23(35)20-37-29-25-8-4-3-7-24(25)28(31-32-29)21-11-13-22(30)14-12-21/h3-14,23,35H,2,15-20H2,1H3", "smiles": "CCOc1ccccc1N2CCN(CC(O)CSc3nnc(c4ccc(Br)cc4)c5ccccc35)CC2"}, {"compound_id": 2127852, "pref_name": "PIRITRAMIDE", "inchikey": "IHEHEFLXQFOQJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)", "smiles": "N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 2127854, "pref_name": "PIROMELATINE", "inchikey": "PNTNBIHOAPJYDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)", "smiles": "COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1"}, {"compound_id": 3445810, "pref_name": "1-BENZHYDRYL-4-(3,5-DIMETHYL-ISOXAZOLE-4-SULFONYL)-PIPERAZINE", "inchikey": "ODSGMLLCSBDLKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O3S/c1-17-22(18(2)28-23-17)29(26,27)25-15-13-24(14-16-25)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21H,13-16H2,1-2H3", "smiles": "Cc1onc(C)c1S(=O)(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4"}, {"compound_id": 3236848, "pref_name": "TRISODIUM 4-[[4-CHLORO-6-[(2-HYDROXYETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-5-HYDROXY-6-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-1,7-DISULPHONATE", "inchikey": "OOXOYSCSUOFMHL-UHFFFAOYSA-K", "inchi": "InChI=1/C21H18ClN7O11S3.3Na/c22-19-25-20(23-7-8-30)27-21(26-19)24-12-5-6-13(41(32,33)34)10-9-15(43(38,39)40)17(18(31)16(10)12)29-28-11-3-1-2-4-14(11)42(35,36)37;;;/h1-6,9,30-31H,7-8H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H2,23,24,25,26,27);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=CC1N=NC2=C(O)C=3C(=CC=C(C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)NCCO"}, {"compound_id": 3441514, "pref_name": "1-TERT-BUTYL-3-(CYCLOPROPYLCARBAMOYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "UFIHLZXENHMKHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O3/c1-7-9(12(18)19)10(11(17)14-8-5-6-8)15-16(7)13(2,3)4/h8H,5-6H2,1-4H3,(H,14,17)(H,18,19)", "smiles": "Cc1c(C(=O)O)c(nn1C(C)(C)C)C(=O)NC2CC2"}, {"compound_id": 3223482, "pref_name": "SODIUM XYLO-HEX-2-ULOSONATE", "inchikey": "OFCZUBZXJNUXBT-HAYYNCRMSA-M", "inchi": "InChI=1/C6H10O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-4,7-10H,1H2,(H,12,13);/q;+1/p-1", "smiles": "[Na+].OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)C(=O)[O-]"}, {"compound_id": 3197019, "pref_name": "OCTAHYDRO-4-(OXIRANYLMETHOXY)-2,5-METHANO-2H-INDENO[1,2-B]OXIRENE", "inchikey": "HGXWGDPXIFBZIA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O3/c1-6-2-10(15-5-7-4-14-7)8(1)9-3-11-13(16-11)12(6)9/h6-13H,1-5H2", "smiles": "O1CC1COC2CC3CC2C4CC5OC5C34"}, {"compound_id": 3453191, "pref_name": "BROMONONYL-3BETA-HYDROXY-URS-12-EN-28-OATE", "inchikey": "ZIMADJYPBFORSU-ROEQOHJFSA-N", "inchi": "InChI=1S/C39H65BrO3/c1-27-17-22-39(34(42)43-26-14-12-10-8-9-11-13-25-40)24-23-37(6)29(33(39)28(27)2)15-16-31-36(5)20-19-32(41)35(3,4)30(36)18-21-38(31,37)7/h15,27-28,30-33,41H,8-14,16-26H2,1-7H3/t27-,28+,30+,31-,32+,33+,36+,37-,38-,39+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCCCCCCCCCBr"}, {"compound_id": 3451209, "pref_name": "DIETHYL4-(4-(3-(2,5-DICHLOROPHENYL)UREIDO)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "CNIMFOJWQOWOSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27Cl2N3O5/c1-5-35-24(32)21-14(3)29-15(4)22(25(33)36-6-2)23(21)16-7-10-18(11-8-16)30-26(34)31-20-13-17(27)9-12-19(20)28/h7-13,23,29H,5-6H2,1-4H3,(H2,30,31,34)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(NC(=O)Nc3cc(Cl)ccc3Cl)cc2)C(=O)OCC)C"}, {"compound_id": 3203041, "pref_name": "BUTANOIC ACID, 4-[[2-[(5-CHLORO-2-CYANOPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]AMINO]-4-OXO-", "inchikey": "SSVJBYGRIFCYNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN5O3/c1-3-27(4-2)16-7-8-17(19(12-16)24-20(28)9-10-21(29)30)25-26-18-11-15(22)6-5-14(18)13-23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,24,28)(H,29,30)/b26-25-", "smiles": "CCN(CC)c1cc(NC(=O)CCC(=O)O)c(cc1)N=Nc1c(ccc(Cl)c1)C#N"}, {"compound_id": 3444658, "pref_name": "N-(3,7-DIMETHYLOCTYL)-N'-(1-ADAMANTYL)ETHANE-1,2-DIAMINE HYDROCHLORIDE", "inchikey": "PHZXDBOQTKQNGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42N2.ClH/c1-17(2)5-4-6-18(3)7-8-23-9-10-24-22-14-19-11-20(15-22)13-21(12-19)16-22;/h17-21,23-24H,4-16H2,1-3H3;1H", "smiles": "Cl.CC(C)CCCC(C)CCNCCNC12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3246813, "pref_name": "CLONIXIN", "inchikey": "CLOMYZFHNHFSIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)", "smiles": "Cc1c(Nc2c(cccn2)C(=O)O)cccc1Cl"}, {"compound_id": 3452895, "pref_name": "5-HYDROXY-2-((4-(PHENYLSULFONYL)PIPERAZIN-1-YL)METHYL)-4H-PYRAN-4-ONE", "inchikey": "MDTDSYLKWGBYKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O5S/c19-15-10-13(23-12-16(15)20)11-17-6-8-18(9-7-17)24(21,22)14-4-2-1-3-5-14/h1-5,10,12,20H,6-9,11H2", "smiles": "OC1=COC(=CC1=O)CN2CCN(CC2)S(=O)(=O)c3ccccc3"}, {"compound_id": 2321481, "pref_name": "3,5-DIIODOTHYROPROPIONIC ACID", "inchikey": "WONYMNWUJVKVII-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)", "smiles": "O=C(O)CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1"}, {"compound_id": 3450948, "pref_name": "1-(3-(TRIFLUOROMETHYL)PHENOXY)BUTAN-2-YL 2-CHLOROBENZYLCARBAMATE", "inchikey": "QVJRKJOZMGZLOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClF3NO3/c1-2-15(12-26-16-8-5-7-14(10-16)19(21,22)23)27-18(25)24-11-13-6-3-4-9-17(13)20/h3-10,15H,2,11-12H2,1H3,(H,24,25)", "smiles": "CCC(COc1cccc(c1)C(F)(F)F)OC(=O)NCc2ccccc2Cl"}, {"compound_id": 3439154, "pref_name": "7-[4-(4-ETHYL-PIPERAZIN-1-YL)-6-PHENYLAMINO-[1,3,5]TRIAZIN-2-YLOXY]-4-METHYL-CHROMEN-2-ONE", "inchikey": "UEWFIDOHNPZJEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N6O3/c1-3-30-11-13-31(14-12-30)24-27-23(26-18-7-5-4-6-8-18)28-25(29-24)33-19-9-10-20-17(2)15-22(32)34-21(20)16-19/h4-10,15-16H,3,11-14H2,1-2H3,(H,26,27,28,29)", "smiles": "CCN1CCN(CC1)c2nc(Nc3ccccc3)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n2"}, {"compound_id": 3197258, "pref_name": "BUTYL 4-AMINOBENZOATE", "inchikey": "IUWVALYLNVXWKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3", "smiles": "CCCCOC(=O)c1ccc(N)cc1"}, {"compound_id": 3426902, "pref_name": "6-(2,3,4-TRIMETHOXYPHENYL)CYCLOHEX-3-ENECARBONITRILE", "inchikey": "YMSJGHDALRIUAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO3/c1-18-14-9-8-13(15(19-2)16(14)20-3)12-7-5-4-6-11(12)10-17/h4-5,8-9,11-12H,6-7H2,1-3H3", "smiles": "COc1ccc(C2CC=CCC2C#N)c(OC)c1OC"}, {"compound_id": 3206248, "pref_name": "DISODIUM OCTABORATE", "inchikey": "XUYGEZDPWVHSIS-UHFFFAOYSA-N", "inchi": "InChI=1/8BO3.2Na/c8*2-1(3)4;;/q8*-3;2*+1", "smiles": "[Na+].[Na+].[O-]B1OB([O-])OB2OB(OB=O)OB(OB=O)OB(O1)O2"}, {"compound_id": 3431254, "pref_name": "2-(4''-HYDROXY-3''-METHOXYPHENYL)-4-(3'-HYDROXYPHENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPINE ", "inchikey": "MRLDSCOFEWNZSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO3S/c1-26-20-12-15(9-10-19(20)25)22-13-18(14-5-4-6-16(24)11-14)23-17-7-2-3-8-21(17)27-22/h2-12,22,24-25H,13H2,1H3", "smiles": "COc1cc(ccc1O)C2CC(=Nc3ccccc3S2)c4cccc(O)c4"}, {"compound_id": 3197364, "pref_name": "1,3,5-TRI(TERT-BUTYL)-2-NITROSOBENZENE", "inchikey": "OSICDPWAPKXXHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO/c1-16(2,3)12-10-13(17(4,5)6)15(19-20)14(11-12)18(7,8)9/h10-11H,1-9H3", "smiles": "CC(C)(C)c1cc(c(N=O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3216264, "pref_name": "1-PHENYL-1-PROPANOL", "inchikey": "DYUQAZSOFZSPHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3", "smiles": "CCC(O)c1ccccc1"}, {"compound_id": 3237828, "pref_name": "NITRALIN", "inchikey": "UMKANAFDOQQUKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3", "smiles": "CCCN(CCC)c1c(cc(cc1N(=O)=O)S(C)(=O)=O)N(=O)=O"}, {"compound_id": 3261422, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, 4-NITRO-, DIMETHYL ESTER", "inchikey": "XWBDWELWBUWSNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO6/c1-16-9(12)7-4-3-6(11(14)15)5-8(7)10(13)17-2/h3-5H,1-2H3", "smiles": "COC(=O)c1ccc(cc1C(=O)OC)[N+](=O)[O-]"}, {"compound_id": 3260513, "pref_name": "(2S,3S,4S,5R)-6-[[(4R,4AR,7S,7AR,12BS)-7-HYDROXY-3-METHYL-2,4,4A,7,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-9-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "WAEXKFONHRHFBZ-QMGRMYLDSA-N", "inchi": "InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22?,23-/m0/s1", "smiles": "CN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3260153, "pref_name": "DELTIBANT", "inchikey": "JKUYFMHGTOPVMR-BDVDZANVSA-N", "inchi": "InChI=1S/C128H194N40O28S2/c1-71(2)55-85(105(177)155-83(121(193)194)41-25-49-147-127(139)140)157-109(181)89(59-75-33-15-9-16-34-75)159-111(183)91(161-107(179)87(57-73-29-11-7-12-30-73)151-99(171)65-149-113(185)95-61-77(169)67-167(95)117(189)93-43-27-53-163(93)115(187)81(39-23-47-145-125(135)136)153-103(175)79(129)37-21-45-143-123(131)132)69-197-97-63-101(173)165(119(97)191)51-19-5-6-20-52-166-102(174)64-98(120(166)192)198-70-92(112(184)160-90(60-76-35-17-10-18-36-76)110(182)158-86(56-72(3)4)106(178)156-84(122(195)196)42-26-50-148-128(141)142)162-108(180)88(58-74-31-13-8-14-32-74)152-100(172)66-150-114(186)96-62-78(170)68-168(96)118(190)94-44-28-54-164(94)116(188)82(40-24-48-146-126(137)138)154-104(176)80(130)38-22-46-144-124(133)134/h7-18,29-36,71-72,77-98,169-170H,5-6,19-28,37-70,129-130H2,1-4H3,(H,149,185)(H,150,186)(H,151,171)(H,152,172)(H,153,175)(H,154,176)(H,155,177)(H,156,178)(H,157,181)(H,158,182)(H,159,183)(H,160,184)(H,161,179)(H,162,180)(H,193,194)(H,195,196)(H4,131,132,143)(H4,133,134,144)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)/t77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91+,92+,93+,94+,95+,96+,97?,98?/m1/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CSC2CC(=O)N(CCCCCCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H]6CCCN6C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@H](Cc7ccccc7)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C3=O)C2=O)NC(=O)[C@H](Cc8ccccc8)NC(=O)CNC(=O)[C@@H]9C[C@@H](O)CN9C(=O)[C@@H]%10CCCN%10C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O"}, {"compound_id": 3239482, "pref_name": "PERFLUORO-2,3-DIMETHYLBUTANE", "inchikey": "NBQYGIPVNCVJJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F14/c7-1(3(9,10)11,4(12,13)14)2(8,5(15,16)17)6(18,19)20", "smiles": "FC(F)(F)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3251243, "pref_name": "4P-HYDROXYCHALCONE, 4P-HYDROXY-GLUCURONIDE", "inchikey": "MQZCUJOHTHEMJF-BDQQXEQVSA-N", "inchi": "InChI=1S/C21H20O8/c22-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h1-11,16-19,21,23-25H,(H,26,27)/b11-6+/t16-,17-,18+,19-,21+/m0/s1", "smiles": "c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3123049, "pref_name": "PF-06842874", "inchikey": "PITORJXKOJWMTN-SJLPKXTDSA-N", "inchi": "InChI=1S/C21H27N3O4/c1-12-15-10-22-19(23-16-7-8-28-11-18(16)26)9-17(15)24(14-5-3-4-6-14)21(27)20(12)13(2)25/h9-10,14,16,18,26H,3-8,11H2,1-2H3,(H,22,23)/t16-,18-/m1/s1", "smiles": "CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)cc2n(C2CCCC2)c1=O"}, {"compound_id": 3427708, "pref_name": "5-BUTYL-2-PHENYL-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "KYTVRGJDSRRIEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N7O/c1-2-3-13-24-29-33(21-9-5-4-6-10-21)26(34)32(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25-27-30-31-28-25/h4-12,14-17H,2-3,13,18H2,1H3,(H,27,28,30,31)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5"}, {"compound_id": 3228600, "pref_name": "THIOFENTANYL", "inchikey": "YMRFZDHYDKZXPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3", "smiles": "CCC(=O)N(C1CCN(CCC2=CC=CS2)CC1)C1=CC=CC=C1"}, {"compound_id": 3241181, "pref_name": "2,5-DIFLUOROPHENYLACETIC ACID", "inchikey": "FKCRTRYQHZHXES-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F2O2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)", "smiles": "O=C(O)CC1=CC(F)=CC=C1F"}, {"compound_id": 3228562, "pref_name": "CYCLOHEXANE, ETHYLIDENE-", "inchikey": "BPBOWYWUOUJKLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14/c1-2-8-6-4-3-5-7-8/h2H,3-7H2,1H3", "smiles": "CC=C1CCCCC1"}, {"compound_id": 3252112, "pref_name": "SODIUM HYDROGEN 3-[[2-[(3-SULPHONATOPROPYL)AMINO]PHENYL]DITHIO]PROPANE-1-SULPHONATE", "inchikey": "WSKWTLPWVPRMSM-UHFFFAOYSA-L", "inchi": "InChI=1/C12H19NO6S4.Na/c14-22(15,16)9-3-7-13-11-5-1-2-6-12(11)21-20-8-4-10-23(17,18)19;/h1-2,5-6,13H,3-4,7-10H2,(H,14,15,16)(H,17,18,19);/q;+1/p-2", "smiles": "[Na+].O=S(=O)([O-])CCCSSC=1C=CC=CC1NCCCS(=O)(=O)[O-]"}, {"compound_id": 3228415, "pref_name": "(R)-5-(1,5-DIMETHYL-4-HEXENYL)-O-CRESOL", "inchikey": "FKWGCEDRLNNZOZ-GFCCVEGCSA-N", "inchi": "InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3/t12-/m1/s1", "smiles": "C[C@H](CCC=C(C)C)c1cc(O)c(C)cc1"}, {"compound_id": 3437856, "pref_name": "1-(4-BROMOPHENYL)-4-(4,5-DIHYDROTHIAZOL-2-YL)AMINOPHTHALAZINE", "inchikey": "ONKBXTIWBQPCGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11BrN4S/c18-12-7-5-11(6-8-12)15-13-3-1-2-4-14(13)16(22-21-15)20-17-19-9-10-23-17/h1-10H,(H,19,20,22)", "smiles": "Brc1ccc(cc1)c2nnc(Nc3nccs3)c4ccccc24"}, {"compound_id": 3224246, "pref_name": "3H-PYRAZOL-3-ONE, 2,4-DIHYDRO-2-[4-[(2-HYDROXYETHYL)SULFONYL]PHENYL]-5-METHYL-", "inchikey": "HYQYPARBQHUKAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O4S/c1-9-8-12(16)14(13-9)10-2-4-11(5-3-10)19(17,18)7-6-15/h2-5,15H,6-8H2,1H3", "smiles": "CC1=NN(C(=O)C1)c1ccc(cc1)S(=O)(=O)CCO"}, {"compound_id": 3220916, "pref_name": "3H-1,2,4-TRIAZOLE-3-THIONE, 2,4-DIHYDRO-4,5-DIMETHYL-", "inchikey": "OTVCBBXLGYYSNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N3S/c1-3-5-6-4(8)7(3)2/h1-2H3,(H,6,8)", "smiles": "Cn1c(C)n[nH]c1=S"}, {"compound_id": 3220855, "pref_name": "2,6-DIMETHYLCYCLOHEXYLAMINE", "inchikey": "KSGAAWJLYHYMLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N/c1-6-4-3-5-7(2)8(6)9/h6-8H,3-5,9H2,1-2H3", "smiles": "CC1CCCC(C)C1N"}, {"compound_id": 3446060, "pref_name": "N-CHLOROACETYL-3-METHYL-2,6-BIS(P-CHLOROPHENYL)PIPERIDIN-4-ONE", "inchikey": "VVZGLJDDTMRIBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18Cl3NO2/c1-12-18(25)10-17(13-2-6-15(22)7-3-13)24(19(26)11-21)20(12)14-4-8-16(23)9-5-14/h2-9,12,17,20H,10-11H2,1H3", "smiles": "CC1C(N(C(CC1=O)c2ccc(Cl)cc2)C(=O)CCl)c3ccc(Cl)cc3"}, {"compound_id": 3245576, "pref_name": "LEAD FLUORIDE", "inchikey": "FPHIOHCCQGUGKU-UHFFFAOYSA-L", "inchi": "InChI=1S/2FH.Pb/h2*1H;/q;;+2/p-2", "smiles": "[F-].[F-].[Pb++]"}, {"compound_id": 3235464, "pref_name": "ETHYL FURFURYL ETHER", "inchikey": "BHGBNDNKYPEAAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-2-8-6-7-4-3-5-9-7/h3-5H,2,6H2,1H3", "smiles": "CCOCc1ccco1"}, {"compound_id": 2124485, "pref_name": "LIDOCAINE HYDROCHLORIDE", "inchikey": "YECIFGHRMFEPJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O.ClH.H2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H;1H2", "smiles": "CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl.O"}, {"compound_id": 3454446, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-2,3,3-TRIMETHYLBUTANAMIDE", "inchikey": "NULVOZTWZBQSOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN2O/c1-11(12-6-8-13(17)9-7-12)19-14(20)16(5,10-18)15(2,3)4/h6-9,11H,1-5H3,(H,19,20)", "smiles": "CC(NC(=O)C(C)(C#N)C(C)(C)C)c1ccc(Cl)cc1"}, {"compound_id": 3214636, "pref_name": "DISODIUM 3-[[3,3'-DIMETHYL-4'-[[4-[[(P-TOLYL)SULPHONYL]OXY]PHENYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXY-5-[[(P-TOLYL)SULPHONYL]OXY]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "ZRWXOODTQIOLBO-UHFFFAOYSA-L", "inchi": "InChI=1/C44H36N4O13S4.2Na/c1-26-5-15-35(16-6-26)64(56,57)60-34-13-11-33(12-14-34)45-46-38-19-9-30(21-28(38)3)31-10-20-39(29(4)22-31)47-48-43-41(63(53,54)55)24-32-23-37(62(50,51)52)25-40(42(32)44(43)49)61-65(58,59)36-17-7-27(2)8-18-36;;/h5-25,49H,1-4H3,(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C(OS(=O)(=O)C2=CC=C(C=C2)C)C=3C(C1)=CC(=C(N=NC4=CC=C(C=C4C)C5=CC=C(N=NC6=CC=C(OS(=O)(=O)C7=CC=C(C=C7)C)C=C6)C(=C5)C)C3O)S(=O)(=O)[O-]"}, {"compound_id": 3202923, "pref_name": "9H-CARBAZOL-3-AMINE, N,N'-(2,3,5,6-TETRACHLORO-2,5-CYCLOHEXADIENE-1,4-DIYLIDENE)BIS[9-ETHYL-", "inchikey": "JLANNKKWKSPTRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H24Cl4N4/c1-3-41-25-11-7-5-9-21(25)23-17-19(13-15-27(23)41)39-33-29(35)31(37)34(32(38)30(33)36)40-20-14-16-28-24(18-20)22-10-6-8-12-26(22)42(28)4-2/h5-18H,3-4H2,1-2H3/b39-33-,40-34+", "smiles": "CCn1c2ccccc2c2c1ccc(c2)N=C1C(=C(Cl)C(=Nc2ccc3n(CC)c4c(cccc4)c3c2)C(=C1Cl)Cl)Cl"}, {"compound_id": 3232700, "pref_name": "25-HYDROXYVITAMIN D 2", "inchikey": "KJKIIUAXZGLUND-ICCVIKJNSA-N", "inchi": "InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1", "smiles": "C[C@H](C=C[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C3C[C@@H](O)CCC3=C"}, {"compound_id": 3226465, "pref_name": "BENZENE, 1,4-BIS(1,1-DIMETHYLETHYL)-2,5-DIMETHOXY-", "inchikey": "ATGCJUULFWEWPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-15(2,3)11-9-14(18-8)12(16(4,5)6)10-13(11)17-7/h9-10H,1-8H3", "smiles": "COc1cc(c(OC)cc1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3241306, "pref_name": "TULATHROMYCIN", "inchikey": "GUARTUJKFNAVIK-QPTWMBCESA-N", "inchi": "InChI=1S/C41H79N3O12/c1-15-17-42-22-41(50)28(8)53-31(20-39(41,10)51-14)55-33-25(5)35(56-37-32(45)29(44(12)13)18-24(4)52-37)38(9,48)19-23(3)21-43-27(7)34(46)40(11,49)30(16-2)54-36(47)26(33)6/h23-35,37,42-43,45-46,48-50H,15-22H2,1-14H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34-,35-,37+,38-,39-,40-,41+/m1/s1", "smiles": "CCCNCC1(C(OC(CC1(C)OC)OC2C(C(C(CC(CNC(C(C(C(OC(=O)C2C)CC)(C)O)O)C)C)(C)O)OC3C(C(CC(O3)C)N(C)C)O)C)C)O"}, {"compound_id": 3206467, "pref_name": "PHENOL, 2,4-DICHLORO-3-ETHYL-6-NITRO-", "inchikey": "YTVCECQSAPGJBB-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H7Cl2NO3/c1-2-4-5(9)3-6(11(13)14)8(12)7(4)10/h3,12H,2H2,1H3/p-1", "smiles": "CCc1c(Cl)cc(c([O-])c1Cl)[N+]([O-])=O"}, {"compound_id": 3431246, "pref_name": "3-(2-(2-CHLOROPHENYL)-2,3-DIHYDROBENZO[B][1,4]THIAZEPIN-4-YL)PHENOL ", "inchikey": "YYYOUAUHXOGQNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClNOS/c22-17-9-2-1-8-16(17)21-13-19(14-6-5-7-15(24)12-14)23-18-10-3-4-11-20(18)25-21/h1-12,21,24H,13H2", "smiles": "Oc1cccc(c1)C2=Nc3ccccc3SC(C2)c4ccccc4Cl"}, {"compound_id": 3206502, "pref_name": "2-AMINOPHENOL", "inchikey": "CDAWCLOXVUBKRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2", "smiles": "Nc1ccccc1O"}, {"compound_id": 3258903, "pref_name": "DISODIUM 5-[[4-[[[[2-METHOXY-4-[(3-SULPHONATOPHENYL)AZO]PHENYL]AMINO]CARBONYL]AMINO]PHENYL]AZO]-3-METHYLSALICYLATE", "inchikey": "OULJVPDFRVSKPE-UHFFFAOYSA-L", "inchi": "InChI=1/C28H24N6O8S.2Na/c1-16-12-21(14-23(26(16)35)27(36)37)34-31-18-8-6-17(7-9-18)29-28(38)30-24-11-10-20(15-25(24)42-2)33-32-19-4-3-5-22(13-19)43(39,40)41;;/h3-15,35H,1-2H3,(H,36,37)(H2,29,30,38)(H,39,40,41);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC(=O)NC3=CC=C(N=NC4=CC=CC(=C4)S(=O)(=O)[O-])C=C3OC)=CC(=C1O)C"}, {"compound_id": 3244841, "pref_name": "1,1'-(OXYBIS((1-METHYLETHYLENE)OXY))BIS(3-(PERFLUORODODECYL)PROPAN-2-OL)", "inchikey": "PXYNEDUJSONOLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H24F50O5/c1-9(5-89-7-11(87)3-13(37,38)15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)29(69,70)31(73,74)33(77,78)35(81,82)83)91-10(2)6-90-8-12(88)4-14(39,40)16(43,44)18(47,48)20(51,52)22(55,56)24(59,60)26(63,64)28(67,68)30(71,72)32(75,76)34(79,80)36(84,85)86/h9-12,87-88H,3-8H2,1-2H3", "smiles": "CC(COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3231858, "pref_name": "6-METHYLCYCLOHEX-3-ENECARBALDEHYDE", "inchikey": "BOPCAWBPVSVBMM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O/c1-7-4-2-3-5-8(7)6-9/h2-3,6-8H,4-5H2,1H3", "smiles": "O=CC1CC=CCC1C"}, {"compound_id": 3200081, "pref_name": "QUINOLIN-8-YL 1-(CYCLOHEXYLMETHYL)-1H-INDOLE-3-CARBOXYLATE", "inchikey": "RHYGTJXOHOGQGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N2O2/c28-25(29-23-14-6-10-19-11-7-15-26-24(19)23)21-17-27(16-18-8-2-1-3-9-18)22-13-5-4-12-20(21)22/h4-7,10-15,17-18H,1-3,8-9,16H2", "smiles": "C1CCC(CC1)CN2C=C(C3=CC=CC=C32)C(=O)OC4=CC=CC5=C4N=CC=C5"}, {"compound_id": 3430553, "pref_name": "TRICOLORIN A", "inchikey": "DWBKNMQALHFQLC-YSLUMIJWSA-N", "inchi": "InChI=1S/C50H86O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-40-35(55)31(24-51)65-50(69-41-37(57)34(54)28(7)62-48(41)64-30)43(40)71-49-44(68-46(60)26(5)11-3)42(39(29(8)63-49)67-45(59)25(4)10-2)70-47-38(58)36(56)33(53)27(6)61-47/h25-31,33-44,47-51,53-58H,9-24H2,1-8H3/t25-,26-,27-,28+,29-,30-,31+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44+,47-,48-,49-,50-/m0/s1", "smiles": "CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2O[C@@H]4O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4OC(=O)[C@@H](C)CC"}, {"compound_id": 3199289, "pref_name": "CARBONIC ACID, ETHYL 2,3,6-TRIMETHYLCYCLOHEXYL ESTER", "inchikey": "LMEAWIUATHINAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O3/c1-5-14-12(13)15-11-9(3)7-6-8(2)10(11)4/h8-11H,5-7H2,1-4H3", "smiles": "CCOC(=O)OC1C(C)CCC(C)C1C"}, {"compound_id": 3228441, "pref_name": "1-NAPHTHALENAMINE, 4-[(4-AMINOPHENYL)AZO]-", "inchikey": "QDPSGELUBXFKSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4/c17-11-5-7-12(8-6-11)19-20-16-10-9-15(18)13-3-1-2-4-14(13)16/h1-10H,17-18H2/b20-19-", "smiles": "Nc1ccc(cc1)N=Nc1c2ccccc2c(N)cc1"}, {"compound_id": 3443668, "pref_name": "DEMETHYL-CHLORDIAZEPOXIDE", "inchikey": "LNLMGKOHYYEWMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19(20)9-14(17)18-13/h1-8H,9H2,(H2,17,18)", "smiles": "NC1=Nc2ccc(Cl)cc2C(=[N+]([O-])C1)c3ccccc3"}, {"compound_id": 3226746, "pref_name": "4-BENZOYLPHENYL METHACRYLATE", "inchikey": "RYWGNBFHIFRNEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O3/c1-12(2)17(19)20-15-10-8-14(9-11-15)16(18)13-6-4-3-5-7-13/h3-11H,1H2,2H3", "smiles": "CC(=C)C(=O)OC1=CC=C(C=C1)C(=O)C1=CC=CC=C1"}, {"compound_id": 3205700, "pref_name": "1-[1-METHYL-4-(4-METHYL-3-PENTENYL)-3-CYCLOHEXEN-1-YL]ETHAN-1-ONE", "inchikey": "JNRNEKWNRPPXMR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-12(2)6-5-7-14-8-10-15(4,11-9-14)13(3)16/h6,8H,5,7,9-11H2,1-4H3", "smiles": "O=C(C)C1(C)CC=C(CCC=C(C)C)CC1"}, {"compound_id": 3212494, "pref_name": "1,4-BENZOQUINONE", "inchikey": "AZQWKYJCGOJGHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H", "smiles": "O=C1C=CC(=O)C=C1"}, {"compound_id": 3440698, "pref_name": "5-(4-BROMO-5-P-TOLYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "ZZSANSHGUMIUCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14BrClFN3S/c1-11-6-8-12(9-7-11)18-13(21)10-16(27-18)20-24-19(25-26(20)2)17-14(22)4-3-5-15(17)23/h3-10H,1-2H3", "smiles": "Cc1ccc(cc1)c2sc(cc2Br)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3447169, "pref_name": "4-CHLORO-N-(4-CHLOROBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE ", "inchikey": "GGKDWEAIUIWIND-RUDMXATFSA-N", "inchi": "InChI=1S/C16H21Cl2NO/c1-12(2)10-19(16(20)9-4-13(3)17)11-14-5-7-15(18)8-6-14/h4-9,12-13H,10-11H2,1-3H3/b9-4+", "smiles": "CC(C)CN(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3429954, "pref_name": "ERYTHRODIOL", "inchikey": "PSZDOEIIIJFCFE-OSQDELBUSA-N", "inchi": "InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1", "smiles": "CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1"}, {"compound_id": 3438337, "pref_name": "5-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)-3-(4-METHYL PHENYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "XGFIYOYMAQOVIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23N3O/c1-18-13-15-20(16-14-18)23-17-24(30-28-23)25-19(2)27-29(22-11-7-4-8-12-22)26(25)21-9-5-3-6-10-21/h3-16,24H,17H2,1-2H3", "smiles": "Cc1ccc(cc1)C2=NOC(C2)c3c(C)nn(c4ccccc4)c3c5ccccc5"}, {"compound_id": 3254825, "pref_name": "TERT-BUTYL 2-(AMINOCARBONYL)PYRROLIDINE-1-CARBOXYLATE", "inchikey": "PITJAAIPVBVRAO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h7H,4-6H2,1-3H3,(H2,11,13)", "smiles": "O=C(OC(C)(C)C)N1CCCC1C(=O)N"}, {"compound_id": 3432836, "pref_name": "(E)-1-(2,5-DIMETHOXYPHENYL)-3-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "MNDXEOAVIPCUKJ-WEVVVXLNSA-N", "inchi": "InChI=1S/C17H15NO5/c1-22-14-8-10-17(23-2)15(11-14)16(19)9-5-12-3-6-13(7-4-12)18(20)21/h3-11H,1-2H3/b9-5+", "smiles": "COc1ccc(OC)c(c1)C(=O)\\C=C\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3255310, "pref_name": "A-HYDROXY-M-PHENOXYPHENYLACETONITRILE", "inchikey": "GXUQMKBQDGPMKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11NO2/c15-10-14(16)11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9,14,16H", "smiles": "N#CC(O)C=1C=CC=C(OC=2C=CC=CC2)C1"}, {"compound_id": 3239583, "pref_name": "METHYL (3A,14A,16A)-14,15-DIHYDRO-14-HYDROXYEBURNAMENINE-14-CARBOXYLATE", "inchikey": "RXPRRQLKFXBCSJ-HLAWJBBLSA-N", "inchi": "InChI=1/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3", "smiles": "CC[C@@]12CCCN3CCc4c([C@H]13)n(c5ccccc45)[C@@](O)(C2)C(=O)OC"}, {"compound_id": 3428667, "pref_name": "2,6-DIMETHYL-4-(3-NITRO-PHENYL)-1,4-DIHYDRO-PYRIDINE-3,5-DICARBOXYLIC ACID BIS-[(4-CHLORO-PHENYL)-AMIDE] ", "inchikey": "SLINLTALMDEVCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22Cl2N4O4/c1-15-23(26(34)31-20-10-6-18(28)7-11-20)25(17-4-3-5-22(14-17)33(36)37)24(16(2)30-15)27(35)32-21-12-8-19(29)9-13-21/h3-14,25,30H,1-2H3,(H,31,34)(H,32,35)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)Nc2ccc(Cl)cc2)c3cccc(c3)[N+](=O)[O-])C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3456121, "pref_name": "6-(2,3,4-TRIMETHOXYPHENYL)CYCLOHEX-3-ENECARBONITRILE", "inchikey": "YMSJGHDALRIUAE-NEPJUHHUSA-N", "inchi": "InChI=1S/C16H19NO3/c1-18-14-9-8-13(15(19-2)16(14)20-3)12-7-5-4-6-11(12)10-17/h4-5,8-9,11-12H,6-7H2,1-3H3/t11-,12+/m1/s1", "smiles": "COc1ccc([C@H]2CC=CC[C@@H]2C#N)c(OC)c1OC"}, {"compound_id": 3261876, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 4,5,6,7-TETRACHLORO-2-HEPTYL-", "inchikey": "CUOUGOZXZOFWRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15Cl4NO2/c1-2-3-4-5-6-7-20-14(21)8-9(15(20)22)11(17)13(19)12(18)10(8)16/h2-7H2,1H3", "smiles": "CCCCCCCN1C(=O)c2c(C1=O)c(Cl)c(Cl)c(Cl)c2Cl"}, {"compound_id": 3217050, "pref_name": "RIMSULFURON", "inchikey": "MEFOUWRMVYJCQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)", "smiles": "CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1"}, {"compound_id": 3441595, "pref_name": "(Z)-13-(4-FLUOROBENZYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "LSKVQCOZECIHRA-GFMRDNFCSA-N", "inchi": "InChI=1S/C21H31FN2O2/c22-19-13-11-18(12-14-19)17-26-24-20-9-7-5-3-1-2-4-6-8-10-21(25)23-16-15-20/h11-14H,1-10,15-17H2,(H,23,25)/b24-20-", "smiles": "Fc1ccc(CO\\N=C/2\\CCCCCCCCCCC(=O)NCC2)cc1"}, {"compound_id": 3248041, "pref_name": "7,3P-DIHYDROXYFLAVONE", "inchikey": "DYARIVMCYYQNNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H", "smiles": "c1cc(cc(c1)O)c1cc(=O)c2ccc(cc2o1)O"}, {"compound_id": 3426996, "pref_name": "RAC-METHYL 2-(4-((6-CHLOROQUINOLIN-2-YL)(METHYL)AMINO)PHENOXY)PROPANOATE", "inchikey": "YFHXHKPXXUSFRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN2O3/c1-13(20(24)25-3)26-17-8-6-16(7-9-17)23(2)19-11-4-14-12-15(21)5-10-18(14)22-19/h4-13H,1-3H3", "smiles": "COC(=O)C(C)Oc1ccc(cc1)N(C)c2ccc3cc(Cl)ccc3n2"}, {"compound_id": 3208174, "pref_name": "2-ISOPROPYL-5-NITROBENZYL CHLORIDE", "inchikey": "BCSRQPDGMAVORY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO2/c1-7(2)10-4-3-9(12(13)14)5-8(10)6-11/h3-5,7H,6H2,1-2H3", "smiles": "CC(C)c1c(CCl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3193673, "pref_name": "1,1-DICHLORO-1,2,3,3,3-PENTAFLUOROPROPANE", "inchikey": "YERASKROMPMIBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl2F5/c4-2(5,7)1(6)3(8,9)10/h1H", "smiles": "FC(C(F)(F)F)C(F)(Cl)Cl"}, {"compound_id": 2321607, "pref_name": "IOFOLASTAT", "inchikey": "OXUUJYOSVPMNKP-GJZGRUSLSA-N", "inchi": "InChI=1S/C19H26IN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1", "smiles": "O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(I)cc1)C(=O)O)C(=O)O"}, {"compound_id": 3254757, "pref_name": "BENZOXAZOL-2-AMINE", "inchikey": "JPBLHOJFMBOCAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)", "smiles": "Nc1nc2c(o1)cccc2"}, {"compound_id": 3427241, "pref_name": "METHOXYFENOZIDE", "inchikey": "QCAWEPFNJXQPAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)", "smiles": "COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C"}, {"compound_id": 3453987, "pref_name": "METHYL 2-[5-(4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL)-6-FLUORO BENZOTHIAZOL-2-YLTHIO]ACETATE", "inchikey": "YXXZPFGDJYQUPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N4O3S2/c1-6-19-21(14(23)20(6)12(16)17)9-4-8-10(3-7(9)15)26-13(18-8)25-5-11(22)24-2/h3-4,12H,5H2,1-2H3", "smiles": "COC(=O)CSc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2s1"}, {"compound_id": 3235173, "pref_name": "2-(2,4-DICHLOROPHENOXY)ETHANOL", "inchikey": "PCCMNBRZMKANQD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8Cl2O2/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5,11H,3-4H2", "smiles": "ClC1=CC=C(OCCO)C(Cl)=C1"}, {"compound_id": 3453831, "pref_name": "N-(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YLCARBAMOYL)-4-((2-FLUOROETHOXY)METHYL)THIAZOLE-5-SULFONAMIDE", "inchikey": "UVXUCXUEGTWCQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15FN6O6S2/c1-23-11-16-9(17-12(18-11)24-2)15-10(20)19-27(21,22)8-7(14-6-26-8)5-25-4-3-13/h6H,3-5H2,1-2H3,(H2,15,16,17,18,19,20)", "smiles": "COc1nc(NC(=O)NS(=O)(=O)c2scnc2COCCF)nc(OC)n1"}, {"compound_id": 3199206, "pref_name": "TRIMEPRAZINE", "inchikey": "ZZHLYYDVIOPZBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3", "smiles": "CC(CN(C)C)CN1c2ccccc2Sc2ccccc12"}, {"compound_id": 3241727, "pref_name": "2-ETHYLBENZIMIDAZOLE", "inchikey": "QHCCOYAKYCWDOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)", "smiles": "CCc1nc2c([nH]1)cccc2"}, {"compound_id": 3440941, "pref_name": "REL-ENDO-(1R,5R,11R)-11-METHYL-1,2,5,6-TETRAHYDRO-4H-1,5-METHANO-BENZO[E][1,3]DIAZOCIN-3-YLIDENE-CYANAMIDE", "inchikey": "UTFFYIDMMQZDEI-GGZOMVNGSA-N", "inchi": "InChI=1S/C13H14N4/c1-8-11-6-9-4-2-3-5-10(9)12(8)17-13(16-11)15-7-14/h2-5,8,11-12H,6H2,1H3,(H2,15,16,17)/t8-,11-,12-/m1/s1", "smiles": "C[C@@H]1[C@H]2Cc3ccccc3[C@@H]1N\\C(=N\\C#N)\\N2"}, {"compound_id": 3228248, "pref_name": "1,4-BENZENEDIAMINE, N-(2,4-DINITROPHENYL)-", "inchikey": "JMDHCJDATBJFJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2", "smiles": "Nc1ccc(Nc2c(cc(cc2)[N+](=O)[O-])[N+](=O)[O-])cc1"}, {"compound_id": 3218294, "pref_name": "DL-\u0392-LEUCINE", "inchikey": "GLUJNGJDHCTUJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)", "smiles": "CC(C)C(CC(=O)O)N"}, {"compound_id": 3232214, "pref_name": "PHENYL 2,4-DICHLORO-5-SULPHAMOYLBENZENESULPHONATE", "inchikey": "XIJVOPHKEWHUNN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9Cl2NO5S2/c13-9-6-10(14)12(7-11(9)21(15,16)17)22(18,19)20-8-4-2-1-3-5-8/h1-7H,(H2,15,16,17)", "smiles": "O=S(=O)(OC=1C=CC=CC1)C=2C=C(C(Cl)=CC2Cl)S(=O)(=O)N"}, {"compound_id": 3446343, "pref_name": "ETHYL 4-(3'-CHLOROPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "JAZYDKWQZUIRFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClN4O2/c1-2-28-21(27)18-12-23-20-17(13-24-26(20)16-9-4-3-5-10-16)19(18)25-15-8-6-7-14(22)11-15/h3-13H,2H2,1H3,(H,23,25)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4cccc(Cl)c4"}, {"compound_id": 3428469, "pref_name": "5-(2-DIETHYLAMINO-ETHYLAMINO)-8-METHOXY-2,10B-DIAZA-ACEANTHRYLEN-6-ONE (1.75MHCL) ", "inchikey": "WEZYUEYLARXRME-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O2/c1-4-24(5-2)11-10-22-16-7-8-17-20-19(16)21(26)15-12-14(27-3)6-9-18(15)25(20)13-23-17/h6-9,12-13,22H,4-5,10-11H2,1-3H3", "smiles": "CCN(CC)CCNc1ccc2ncn3c4ccc(OC)cc4C(=O)c1c23"}, {"compound_id": 3216807, "pref_name": "SODIUM CIS-1-PROPENYL-THIOSULFATE", "inchikey": "WXWACWXCSGRZCO-OLGQORCHSA-N", "smiles": "S(S(=O)(=O)O)/C=CC.[Na]"}, {"compound_id": 3261190, "pref_name": "2-HEXYLDECYL PALMITATE", "inchikey": "JVXJFNLEXLGQIO-UHFFFAOYSA-N", "inchi": "InChI=1/C32H64O2/c1-4-7-10-13-15-16-17-18-19-20-21-23-26-29-32(33)34-30-31(27-24-12-9-6-3)28-25-22-14-11-8-5-2/h31H,4-30H2,1-3H3", "smiles": "O=C(OCC(CCCCCC)CCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3254606, "pref_name": "2-PROPYLHEXAN-1-OL", "inchikey": "JSUXZEJWGVYJJG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-3-5-7-9(8-10)6-4-2/h9-10H,3-8H2,1-2H3", "smiles": "OCC(CCC)CCCC"}, {"compound_id": 3221602, "pref_name": "PLAFIBRIDE", "inchikey": "DDDQVDIPBFGVIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN3O4/c1-16(2,24-13-5-3-12(17)4-6-13)14(21)19-15(22)18-11-20-7-9-23-10-8-20/h3-6H,7-11H2,1-2H3,(H2,18,19,21,22)", "smiles": "CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(=O)NCN1CCOCC1"}, {"compound_id": 3460432, "pref_name": "1-(4-BROMOPHENYL)-3-(4-(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)PHENYL)PROP-2-EN-1-ONE", "inchikey": "RKTFMWFVJJQPEM-XCVCLJGOSA-N", "inchi": "InChI=1S/C21H23BrN2O2/c22-19-6-4-18(5-7-19)21(26)10-3-17-1-8-20(9-2-17)24-13-11-23(12-14-24)15-16-25/h1-10,25H,11-16H2/b10-3+", "smiles": "OCCN1CCN(CC1)c2ccc(\\C=C\\C(=O)c3ccc(Br)cc3)cc2"}, {"compound_id": 3197452, "pref_name": "N-(3,4-DICHLOROPHENYL)-N'-METHYLUREA", "inchikey": "IDQHRQQSSQDLTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)", "smiles": "c1(cc(c(Cl)cc1)Cl)NC(NC)=O"}, {"compound_id": 3233943, "pref_name": "4-[5-(4-FLUOROPHENYL)-2-METHYLSULFONYL-1H-IMIDAZOL-4-YL]-N-(1-PHENYLETHYL)PYRIDIN-2-AMINE", "inchikey": "JXAHDPSVNVHDEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21FN4O2S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(17-8-10-19(24)11-9-17)27-23(28-22)31(2,29)30/h3-15H,1-2H3,(H,25,26)(H,27,28)", "smiles": "CC(c1ccccc1)Nc1cc(ccn1)c1c(c2ccc(cc2)F)nc([nH]1)S(=O)(=O)C"}, {"compound_id": 3234539, "pref_name": "ACETIC ACID, FLUORO-, ETHYL ESTER", "inchikey": "VCYZVXRKYPKDQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7FO2/c1-2-7-4(6)3-5/h2-3H2,1H3", "smiles": "CCOC(=O)CF"}, {"compound_id": 3438864, "pref_name": "3-(2-(6-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)PHENYL)-2-(4-CHLOROPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "DHYOZFYCPFVBGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18ClN3OS/c1-14-6-11-18-19(12-14)26-22(25-18)17-4-2-3-5-20(17)27-21(28)13-29-23(27)15-7-9-16(24)10-8-15/h2-12,23H,13H2,1H3,(H,25,26)", "smiles": "Cc1ccc2nc([nH]c2c1)c3ccccc3N4C(SCC4=O)c5ccc(Cl)cc5"}, {"compound_id": 3195586, "pref_name": "2-METHOXYBENZALDEHYDE", "inchikey": "PKZJLOCLABXVMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3", "smiles": "COc1ccccc1C=O"}, {"compound_id": 3247409, "pref_name": "DISODIUM HEXADECYL(SULFOPHENOXY)BENZENESULFONATE", "inchikey": "DWBRKIMUGXLNBO-UHFFFAOYSA-L", "inchi": "InChI=1S/C28H42O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-25(21-18-23-27(24)36(29,30)31)35-26-20-16-17-22-28(26)37(32,33)34/h16-18,20-23H,2-15,19H2,1H3,(H,29,30,31)(H,32,33,34)", "smiles": "[Na+].[Na+].CCCCCCCCCCCCCCCCC1=C(OC2=C(C=CC=C2)S([O-])(=O)=O)C=CC=C1S([O-])(=O)=O"}, {"compound_id": 3234198, "pref_name": "3,6,9,12,15,18,21,24,27,30-DECAOXAPENTATETRACONTAN-1-OL", "inchikey": "GCSOIBQGXANNMD-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3195372, "pref_name": "BEMETIZIDE", "inchikey": "PYVUMAGVCSQCBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClN3O4S2/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15/h2-9,15,18-19H,1H3,(H2,17,20,21)", "smiles": "CC(C1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(N)(=O)=O)c1ccccc1"}, {"compound_id": 3431919, "pref_name": "(4-METHYL-PIPERAZIN-1-YL)-[1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOL-4-YL]METHANONE ", "inchikey": "DBDAQWZNRRIOHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N5O/c1-23-10-12-24(13-11-23)20(26)18-15-25(17-7-3-2-4-8-17)22-19(18)16-6-5-9-21-14-16/h2-9,14-15H,10-13H2,1H3", "smiles": "CN1CCN(CC1)C(=O)c2cn(nc2c3cccnc3)c4ccccc4"}, {"compound_id": 3258253, "pref_name": "2-AMINO-5-BROMO-6-METHYL-4-PYRIMIDINOL", "inchikey": "ADLWOFHKMXUDKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6BrN3O/c1-2-3(6)4(10)9-5(7)8-2/h1H3,(H3,7,8,9,10)", "smiles": "Cc1c(Br)c(=O)nc(N)[nH]1"}, {"compound_id": 3441118, "pref_name": "11-CYANOIMINO-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIENE-12-CARBOXYLIC ACIDMETHYL ESTER", "inchikey": "BJCOLLHCLGVZQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O3/c1-14-7-10(9-5-3-4-6-11(9)21-14)18(13(19)20-2)12(17-14)16-8-15/h3-6,10H,7H2,1-2H3,(H,16,17)", "smiles": "COC(=O)N1C2CC(C)(N/C/1=N\\C#N)Oc3ccccc23"}, {"compound_id": 3249377, "pref_name": "[(TETRAHYDRO-2-FURYL)METHYL]PIPERIDINE", "inchikey": "IHZVGLCONDEBNK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19NO/c1-2-6-11(7-3-1)9-10-5-4-8-12-10/h10H,1-9H2", "smiles": "O1CCCC1CN2CCCCC2"}, {"compound_id": 3235261, "pref_name": "CYCLO-DI-\u039c-OXO(\u039c-PHTHALATO)TRILEAD", "inchikey": "NKQZGKXBBHMXPR-UHFFFAOYSA-L", "inchi": "InChI=1/C8H6O4.2O.3Pb/c9-7(10)5-3-1-2-4-6(5)8(11)12;;;;;/h1-4H,(H,9,10)(H,11,12);;;;;/q;;;+2;2*+3/p-2/rC8H4O6Pb3/c9-7-5-3-1-2-4-6(5)8(10)12-16-14-17-13-15-11-7/h1-4H/q+6", "smiles": "O=C1O[Pb]O[Pb]O[Pb]OC(=O)c2ccccc12"}, {"compound_id": 3243493, "pref_name": "AMIRIDINE", "inchikey": "YLUSMKAJIQOXPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14)", "smiles": "Nc1c2CCCCc2nc3CCCc13"}, {"compound_id": 3431216, "pref_name": "4-(5-CHLORO-3-(4-CHLOROPHENYL)-1H-INDOL-2-YL)BENZENESULFONAMIDE", "inchikey": "FELJSCWNPQUGGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14Cl2N2O2S/c21-14-5-1-12(2-6-14)19-17-11-15(22)7-10-18(17)24-20(19)13-3-8-16(9-4-13)27(23,25)26/h1-11,24H,(H2,23,25,26)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2[nH]c3ccc(Cl)cc3c2c4ccc(Cl)cc4"}, {"compound_id": 3234723, "pref_name": "2-ACETYL-1-ETHYLPYRROLE", "inchikey": "HQADRFRTIALOCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3", "smiles": "CCN1C=CC=C1C(=O)C;CCn1cccc1C(C)=O"}, {"compound_id": 3246611, "pref_name": "PYR_272.1759_8.8|O-DESMETHYL PYRILAMINE|4-[[2-(DIMETHYLAMINO)ETHYL-PYRIDIN-2-YLAMINO]METHYL]PHENOL", "inchikey": "FCFBHFOEKQWQBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O/c1-18(2)11-12-19(16-5-3-4-10-17-16)13-14-6-8-15(20)9-7-14/h3-10,20H,11-13H2,1-2H3", "smiles": "CN(C)CCN(Cc1ccc(O)cc1)c1ccccn1"}, {"compound_id": 3244062, "pref_name": "PROPANOIC ACID, 3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYL-, COMPD. WITH 1,1',1''-NITRILOTRIS[2-PROPANOL](1:1)", "inchikey": "BFBKTYXQTMKYOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21NO3.C5H10O4/c1-7(11)4-10(5-8(2)12)6-9(3)13;1-5(2-6,3-7)4(8)9/h7-9,11-13H,4-6H2,1-3H3;6-7H,2-3H2,1H3,(H,8,9)", "smiles": "CC(CN(CC(C)O)CC(C)O)O.CC(CO)(CO)C(=O)O"}, {"compound_id": 3210250, "pref_name": "N4-HYDROXYLAMINE", "inchikey": "HLVVITIHAZBPKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)", "smiles": "c1ccc2c(c1)c(=N)c1c(CCCC1O)[nH]2"}, {"compound_id": 3454790, "pref_name": "6'-FLUORO-5',7'-DINITRO-3',4'-DIHYDRO-2'H-SPIRO[CYCLOHEXANE-1,1'-NAPHTHALENE]", "inchikey": "ISBJRCNYVVUXSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17FN2O4/c16-13-12(17(19)20)9-11-10(14(13)18(21)22)5-4-8-15(11)6-2-1-3-7-15/h9H,1-8H2", "smiles": "[O-][N+](=O)c1cc2c(CCCC23CCCCC3)c(c1F)[N+](=O)[O-]"}, {"compound_id": 3221969, "pref_name": "AZOTHOATE", "inchikey": "DCEAEHHJGXAROU-WUKNDPDISA-N", "inchi": "InChI=1S/C14H14ClN2O3PS/c1-18-21(22,19-2)20-14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+", "smiles": "COP(=S)(OC)Oc1ccc(cc1)N=Nc1ccc(Cl)cc1"}, {"compound_id": 2319839, "pref_name": "RAFABEGRON", "inchikey": "FHEYFIGWYQJVDR-ACJLOTCBSA-N", "inchi": "InChI=1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)/t13-,18+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1"}, {"compound_id": 3203227, "pref_name": "THYMOL IODIDE", "inchikey": "SHOKWSLXDAIZPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24I2O2/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6/h7-12H,1-6H3", "smiles": "CC(C)c1cc(c(C)cc1OI)c1cc(C(C)C)c(OI)cc1C"}, {"compound_id": 3212793, "pref_name": "MANDESTROBIN", "inchikey": "PDPWCKVFIFAQIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)", "smiles": "CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(C(=O)NC)OC"}, {"compound_id": 3433338, "pref_name": "6-F-2-ET-D-DIBOA", "inchikey": "GCHHILUFDJMNNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10FNO3/c1-2-8-10(13)12(14)7-5-6(11)3-4-9(7)15-8/h3-5,8,14H,2H2,1H3", "smiles": "CCC1Oc2ccc(F)cc2N(O)C1=O"}, {"compound_id": 3196952, "pref_name": "POLY(OXY-1,2-ETHANEDIYL), .ALPHA., .ALPHA.-{{{4-{(2,5-DISULFOPHENYL)AZO}PHENYL}IMINO}DI-2,1-ETHANEDIYL}BIS{.OMEGA.-HYDROXY-, DISODIUM SALT", "inchikey": "ZMDAQPJMNXRGFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O10S2/c24-9-13-32-11-7-23(8-12-33-14-10-25)17-3-1-16(2-4-17)21-22-19-15-18(34(26,27)28)5-6-20(19)35(29,30)31/h1-6,15,24-25H,7-14H2,(H,26,27,28)(H,29,30,31)", "smiles": "[Na+].[Na+].OCCOCCN(CCOCCO)c1ccc(cc1)N=Nc2cc(ccc2[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3206171, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 3-(2-BENZOTHIAZOLYL)-7-(DIETHYLAMINO)-", "inchikey": "VBVAVBCYMYWNOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3", "smiles": "CCN(CC)c1cc2c(cc1)cc(c1nc3c(s1)cccc3)c(=O)o2"}, {"compound_id": 3446371, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(2''-HYDROXY)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "XOEGFILMOLBLOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20N2O/c30-24-18-10-9-17-23(24)29-26(20-13-5-2-6-14-20)27(29)21-15-7-8-16-22(21)28-25(27)19-11-3-1-4-12-19/h1-18,26,30H", "smiles": "Oc1ccccc1N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3231965, "pref_name": "1,2,6,7-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "SAMLAWFHXZIRMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-1-3-7-11(9(5)15)18-8-4-2-6(14)10(16)12(8)17-7/h1-4H", "smiles": "ClC1=CC=C2OC3=C(OC2=C1Cl)C=CC(Cl)=C3Cl"}, {"compound_id": 3207961, "pref_name": "DIFPAS-PYRAZOLE", "inchikey": "JJAPPCJXQFKMJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16F2N2O2S/c1-24-14-7-5-13(6-8-14)22-17(11-16(21-22)18(19)20)12-3-9-15(10-4-12)25(2)23/h3-11,18H,1-2H3", "smiles": "COC1=CC=C(C=C1)N2C(=CC(=N2)C(F)F)C3=CC=C(C=C3)S(=O)C"}, {"compound_id": 3201700, "pref_name": "1-IODO-3-NITROBENZENE", "inchikey": "CBYAZOKPJYBCHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1cc(I)ccc1"}, {"compound_id": 3446017, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL 4-METHYLBENZOATE", "inchikey": "OBMWJELAFIKUEN-JBTWBBNCSA-N", "inchi": "InChI=1S/C48H53NO14/c1-25-18-20-31(21-19-25)43(56)62-41-39-46(7,33(52)22-34-47(39,24-59-34)63-28(4)51)40(54)38(60-27(3)50)35-26(2)32(23-48(41,58)45(35,5)6)61-44(57)37(53)36(29-14-10-8-11-15-29)49-42(55)30-16-12-9-13-17-30/h8-21,32-34,36-39,41,52-53,58H,22-24H2,1-7H3,(H,49,55)/t32-,33-,34+,36-,37+,38+,39-,41-,46+,47-,48+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccc(C)cc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3230211, "pref_name": "1-(2,2-DIFLUORO-2H-1,3-BENZODIOXOL-5-YL)CYCLOPROPANE-1-CARBOXYLIC ACID", "inchikey": "IELWGOUPQRHXLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F2O4/c12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15/h1-2,5H,3-4H2,(H,14,15)", "smiles": "OC(=O)C1(CC1)c1ccc2OC(F)(F)Oc2c1"}, {"compound_id": 3441838, "pref_name": "1-(3-(4-CHLOROOXAZOL-5-YL)-1H-INDOL-1-YL)-2-METHOXYETHANONE", "inchikey": "IYPDCTOWBPUKMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2O3/c1-19-7-12(18)17-6-10(13-14(15)16-8-20-13)9-4-2-3-5-11(9)17/h2-6,8H,7H2,1H3", "smiles": "COCC(=O)n1cc(c2ocnc2Cl)c3ccccc13"}, {"compound_id": 3239635, "pref_name": "N,N-DIMETHYL-4-T-BUTYLANILINE", "inchikey": "SJDILFZCXQHCRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N/c1-12(2,3)10-6-8-11(9-7-10)13(4)5/h6-9H,1-5H3", "smiles": "CN(C)c1ccc(cc1)C(C)(C)C"}, {"compound_id": 3218326, "pref_name": "HYDROMORPHONE 3-BETA-O-GLUCURONIDE", "inchikey": "VLSHIBYUEOPPRX-BITROGNRSA-N", "inchi": "InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15+,16+,17-,19+,20-,22+,23-/m1/s1", "smiles": "CN1CC[C@@]23[C@@H]4CCC(=O)[C@H]3Oc3c(ccc(C[C@H]14)c23)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3440787, "pref_name": "SPTCIPSGQPCPYNENCCSQSCTFKENENGNTVKRCD", "inchikey": "PQGGSWXIXHLWNX-SHXZUYRASA-N", "inchi": "InChI=1S/C162H253N49O61S6/c1-8-72(4)123(204-147(257)103(69-277)201-155(265)125(74(6)217)207-152(262)108-29-17-47-208(108)157(267)79(165)61-212)160(270)211-50-20-28-107(211)150(260)196-96(62-213)128(238)177-59-116(227)178-87(35-40-110(167)221)158(268)209-48-18-27-106(209)151(261)202-104(70-278)159(269)210-49-19-26-105(210)149(259)191-88(52-77-30-32-78(219)33-31-77)137(247)190-93(56-114(171)225)139(249)184-86(38-43-120(233)234)134(244)189-94(57-115(172)226)140(250)198-101(67-275)146(256)200-100(66-274)145(255)195-97(63-214)142(252)185-83(34-39-109(166)220)135(245)194-98(64-215)143(253)199-102(68-276)148(258)206-124(73(5)216)154(264)192-89(51-76-21-10-9-11-22-76)136(246)181-80(23-12-14-44-163)129(239)182-84(36-41-118(229)230)133(243)188-92(55-113(170)224)138(248)183-85(37-42-119(231)232)132(242)187-90(53-111(168)222)127(237)176-60-117(228)179-91(54-112(169)223)141(251)205-126(75(7)218)156(266)203-122(71(2)3)153(263)186-81(24-13-15-45-164)130(240)180-82(25-16-46-175-162(173)174)131(241)197-99(65-273)144(254)193-95(161(271)272)58-121(235)236/h9-11,21-22,30-33,71-75,79-108,122-126,212-219,273-278H,8,12-20,23-29,34-70,163-165H2,1-7H3,(H2,166,220)(H2,167,221)(H2,168,222)(H2,169,223)(H2,170,224)(H2,171,225)(H2,172,226)(H,176,237)(H,177,238)(H,178,227)(H,179,228)(H,180,240)(H,181,246)(H,182,239)(H,183,248)(H,184,249)(H,185,252)(H,186,263)(H,187,242)(H,188,243)(H,189,244)(H,190,247)(H,191,259)(H,192,264)(H,193,254)(H,194,245)(H,195,255)(H,196,260)(H,197,241)(H,198,250)(H,199,253)(H,200,256)(H,201,265)(H,202,261)(H,203,266)(H,204,257)(H,205,251)(H,206,258)(H,207,262)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,271,272)(H4,173,174,175)/t72-,73+,74+,75+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,122-,123-,124-,125-,126-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CS)C(=O)N4CCC[C@H]4C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc6ccccc6)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O"}, {"compound_id": 3262474, "pref_name": "METHANONE, (2-HYDROXY-5-NONYLPHENYL)PHENYL-", "inchikey": "BHBZCWUKTDYMJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O2/c1-2-3-4-5-6-7-9-12-18-15-16-21(23)20(17-18)22(24)19-13-10-8-11-14-19/h8,10-11,13-17,23H,2-7,9,12H2,1H3", "smiles": 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"IGIBHEMNRYAZQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClN2O/c12-10-2-1-3-11(8-10)14-6-4-13(9-15)5-7-14/h1-3,8-9H,4-7H2", "smiles": "Clc1cccc(c1)N1CCN(CC1)C=O"}, {"compound_id": 3439900, "pref_name": "1-{4-[3-(5-IODOTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENYL}PIPERIDINE", "inchikey": "NTQQEKGAGKNNRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20IN3S/c19-18-9-8-17(23-18)16-12-15(20-21-16)13-4-6-14(7-5-13)22-10-2-1-3-11-22/h4-9,15,20H,1-3,10-12H2", "smiles": "Ic1ccc(s1)C2=NNC(C2)c3ccc(cc3)N4CCCCC4"}, {"compound_id": 3433285, "pref_name": "DIPROPYL BENZAMIDO(PHENYL)METHYLPHOSPHONATE", "inchikey": "XAGXVDOUBJSYHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26NO4P/c1-3-15-24-26(23,25-16-4-2)20(18-13-9-6-10-14-18)21-19(22)17-11-7-5-8-12-17/h5-14,20H,3-4,15-16H2,1-2H3,(H,21,22)", "smiles": "CCCOP(=O)(OCCC)C(NC(=O)c1ccccc1)c2ccccc2"}, {"compound_id": 3433239, "pref_name": "(DIETHOXYPHOSPHORYL)(PHENYL)METHYL 2-(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "MPOCMGQCJGUDHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21Cl2O6P/c1-3-25-28(23,26-4-2)19(14-8-6-5-7-9-14)27-18(22)13-24-17-11-10-15(20)12-16(17)21/h5-12,19H,3-4,13H2,1-2H3", "smiles": "CCOP(=O)(OCC)C(OC(=O)COc1ccc(Cl)cc1Cl)c2ccccc2"}, {"compound_id": 3224717, "pref_name": "3,18-DIETHYL-7,14-DIOXA-3,18-DIAZAICOSANE-5,16-DIOL DIHYDROCHLORIDE", "inchikey": "WHWMAGFRSCIXLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H44N2O4.2ClH/c1-5-21(6-2)15-19(23)17-25-13-11-9-10-12-14-26-18-20(24)16-22(7-3)8-4;;/h19-20,23-24H,5-18H2,1-4H3;2*1H", "smiles": "Cl.Cl.OC(COCCCCCCOCC(O)CN(CC)CC)CN(CC)CC"}, {"compound_id": 3248328, "pref_name": "ABARELIX", "inchikey": "AIWRTTMUVOZGPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)", "smiles": "CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)N(C)C(=O)C(CO)NC(=O)C(Cc1cccnc1)NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(Cc1ccc2ccccc2c1)NC(C)=O)C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O"}, {"compound_id": 3433197, "pref_name": "(DIMETHOXYPHOSPHORYL)METHYL 2-(4-(TRIFLUOROMETHYL)PHENOXY)ACETATE", "inchikey": "VANZGJAPBDYBOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14F3O6P/c1-18-22(17,19-2)8-21-11(16)7-20-10-5-3-9(4-6-10)12(13,14)15/h3-6H,7-8H2,1-2H3", "smiles": "COP(=O)(COC(=O)COc1ccc(cc1)C(F)(F)F)OC"}, {"compound_id": 3220258, "pref_name": "BENZOYL CHLORIDE, 4-[[(2-METHOXYBENZOYL)AMINO]SULFONYL]-", "inchikey": "BSPWYRJWVCZIEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNO5S/c1-22-13-5-3-2-4-12(13)15(19)17-23(20,21)11-8-6-10(7-9-11)14(16)18/h2-9H,1H3,(H,17,19)", "smiles": "COc1ccccc1C(=O)NS(=O)(=O)c1ccc(cc1)C(Cl)=O"}, {"compound_id": 3194627, "pref_name": "FALINTOLOL", "inchikey": "IYQDIWRBEQWANY-NTEUORMPSA-N", "inchi": "InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+", "smiles": "CC(=N/OCC(O)CNC(C)(C)C)C1CC1"}, {"compound_id": 3427081, "pref_name": "DUP-697", "inchikey": "AJFTZWGGHJXZOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2cc(Br)sc2c3ccc(F)cc3"}, {"compound_id": 3438441, "pref_name": "(E)-3-(2,4-DICHLOROPHENYL)-1-(3,4-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "ROEWVZKDIRTGTM-QPJJXVBHSA-N", "inchi": "InChI=1S/C17H14Cl2O3/c1-21-16-8-5-12(9-17(16)22-2)15(20)7-4-11-3-6-13(18)10-14(11)19/h3-10H,1-2H3/b7-4+", "smiles": "COc1ccc(cc1OC)C(=O)\\C=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3452177, "pref_name": "2-AMINO-4-(4-METHOXY-PHENYL)-6-[4-(2-OXO-2HCHROMEN-4-YLAMINO)-PHENYL]-NICOTINONITRILE", "inchikey": "QMNRBBCYLRFDIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20N4O3/c1-34-20-12-8-17(9-13-20)22-14-24(32-28(30)23(22)16-29)18-6-10-19(11-7-18)31-25-15-27(33)35-26-5-3-2-4-21(25)26/h2-15,31H,1H3,(H2,30,32)", "smiles": "COc1ccc(cc1)c2cc(nc(N)c2C#N)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 2128263, "pref_name": "SOTRASTAURIN ACETATE", "inchikey": "RVEUYBMXVVDLFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N6O2.C2H4O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18;1-2(3)4/h2-9,14,26H,10-13H2,1H3,(H,29,32,33);1H3,(H,3,4)", "smiles": "CC(=O)O.CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1"}, {"compound_id": 3451610, "pref_name": "4-METHYL-2-[(4-METHOXYBENZYLIDEN)-N-ACETYL-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "BMTCAUFYTAFWGM-OVCLIPMQSA-N", "inchi": "InChI=1S/C14H15N3O2Se/c1-10-9-20-14(16-10)17(11(2)18)15-8-12-4-6-13(19-3)7-5-12/h4-9H,1-3H3/b15-8+", "smiles": "COc1ccc(\\C=N\\N(C(=O)C)C2=NC(=C[Se]2)C)cc1"}, {"compound_id": 2324130, "pref_name": "OMEPRAZOLE MAGNESIUM", "inchikey": "KWORUUGOSLYAGD-UHFFFAOYSA-N", "inchi": "InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2", "smiles": "COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2]"}, {"compound_id": 3432355, "pref_name": "1-(4,5-DIHYDRO-5-(4-HYDROXY-3-METHOXYPHENYL)-3-(NAPHTH-1-YL)-1H-PYRAZOL-1-YL)ETHANONE ", "inchikey": "DFERCXANASNSRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O3/c1-14(25)24-20(16-10-11-21(26)22(12-16)27-2)13-19(23-24)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,20,26H,13H2,1-2H3", "smiles": "COc1cc(ccc1O)C2CC(=NN2C(=O)C)c3cccc4ccccc34"}, {"compound_id": 3428013, "pref_name": "N-(2-(4-BENZYLPIPERAZIN-1-YL)ETHYL)-2-IODOBENZAMIDE ", "inchikey": "OHSGGKPQDGFXBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24IN3O/c21-19-9-5-4-8-18(19)20(25)22-10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)", "smiles": "Ic1ccccc1C(=O)NCCN2CCN(Cc3ccccc3)CC2"}, {"compound_id": 3208455, "pref_name": "2,3-DIPHENYL-1H-INDEN-1-ONE", "inchikey": "POVRXYLNLVVNGW-UHFFFAOYSA-N", "inchi": "InChI=1/C21H14O/c22-21-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)20(21)16-11-5-2-6-12-16/h1-14H", "smiles": "O=C1C=2C=CC=CC2C(C=3C=CC=CC3)=C1C=4C=CC=CC4"}, {"compound_id": 2125120, "pref_name": "RALTEGRAVIR POTASSIUM", "inchikey": "IFUKBHBISRAZTF-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H21FN6O5.K/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11;/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30);/q;+1/p-1", "smiles": "Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+]"}, {"compound_id": 3246323, "pref_name": "BENZENAMINE, 4,4'-(1,2-ETHANEDIYL)BIS[N-[(4-METHOXYPHENYL)METHYLENE]-", "inchikey": "FOSOJOKQJFZOKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H28N2O2/c1-33-29-17-9-25(10-18-29)21-31-27-13-5-23(6-14-27)3-4-24-7-15-28(16-8-24)32-22-26-11-19-30(34-2)20-12-26/h5-22H,3-4H2,1-2H3/b31-21+,32-22+", "smiles": "COc1ccc(C=Nc2ccc(CCc3ccc(cc3)N=Cc3ccc(OC)cc3)cc2)cc1"}, {"compound_id": 3231779, "pref_name": "TRIS(2-CHLOROETHYL) PHOSPHITE", "inchikey": "LUVCTYHBTXSAMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl3O3P/c7-1-4-10-13(11-5-2-8)12-6-3-9/h1-6H2", "smiles": "ClCCOP(OCCCl)OCCCl"}, {"compound_id": 3201694, "pref_name": "SPINETORAM L", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "inchi": 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"smiles": "CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC"}, {"compound_id": 3449605, "pref_name": "6-CHLORO-N2,N2-DIETHYL-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "MPEOPOSOAUMROE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClN5/c1-4-21(5-2)15-19-13(16)18-14(20-15)17-11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3,(H,17,18,19,20)", "smiles": "CCN(CC)c1nc(Cl)nc(NC(C)c2ccccc2)n1"}, {"compound_id": 3250367, "pref_name": "4-BUTYL-2-PHENYL-1-[4-(PHENYLMETHOXY)PHENYL]PYRAZOLIDINE-3,5-DIONE", "inchikey": "VQAREFIHUMMGEN-UHFFFAOYSA-N", "inchi": "InChI=1/C26H26N2O3/c1-2-3-14-24-25(29)27(21-12-8-5-9-13-21)28(26(24)30)22-15-17-23(18-16-22)31-19-20-10-6-4-7-11-20/h4-13,15-18,24H,2-3,14,19H2,1H3", "smiles": "O=C1N(C=2C=CC=CC2)N(C3=CC=C(OCC=4C=CC=CC4)C=C3)C(=O)C1CCCC"}, {"compound_id": 3428143, "pref_name": "N-[5-(3-METHYL-3H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-METHANESULFONAMIDE ", "inchikey": "PQVVWVQIVVAYBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O2S/c1-18-10-16-9-15(18)13-7-3-6-12-11(13)5-4-8-14(12)17-21(2,19)20/h4-5,8-10,13,17H,3,6-7H2,1-2H3", "smiles": "Cn1cncc1C2CCCc3c(NS(=O)(=O)C)cccc23"}, {"compound_id": 3237290, "pref_name": "POTASSIUM 3-(3-METHYLPHENOXY)PROPANESULPHONATE", "inchikey": "GFTRJCLKQXPKHK-UHFFFAOYSA-M", "inchi": "InChI=1/C10H14O4S.K/c1-9-4-2-5-10(8-9)14-6-3-7-15(11,12)13;/h2,4-5,8H,3,6-7H2,1H3,(H,11,12,13);/q;+1/p-1", "smiles": "[K+].O=S(=O)([O-])CCCOC1=CC=CC(=C1)C"}, {"compound_id": 3218764, "pref_name": "D-ERYTHROSE", "inchikey": "YTBSYETUWUMLBZ-IUYQGCFVSA-N", "inchi": "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2", "smiles": "OC[C@@H](O)[C@@H](O)C=O"}, {"compound_id": 3435845, "pref_name": "6-[3-(DIETHYLAMINO)PROPOXYL]BENZO[D][1,3]OXATHIOL-2-ONE", "inchikey": "LHNZALTTYSCIOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO3S/c1-3-15(4-2)8-5-9-17-11-6-7-13-12(10-11)18-14(16)19-13/h6-7,10H,3-5,8-9H2,1-2H3", "smiles": "CCN(CC)CCCOc1ccc2SC(=O)Oc2c1"}, {"compound_id": 3243822, "pref_name": "GRAYANOTOXIN I", "inchikey": "NXCYBYJXCJWMRY-HFEOXJFHSA-N", "inchi": "InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17?,19-,20-,21+,22+/m1/s1", "smiles": "CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O"}, {"compound_id": 3225418, "pref_name": "2-(PERFLUOROTETRADECYL)ETHAN-1-OL", "inchikey": "ZDUOTHMDVYXZBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H5F29O/c17-3(18,1-2-46)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h46H,1-2H2", "smiles": "C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO"}, {"compound_id": 3260862, "pref_name": "FLAVODILOL", "inchikey": "KRBRHCLLOOCWQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO4/c1-2-10-22-13-16(23)14-25-17-8-9-18-19(24)12-20(26-21(18)11-17)15-6-4-3-5-7-15/h3-9,11-12,16,22-23H,2,10,13-14H2,1H3", "smiles": "CCCNCC(O)COc1ccc2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3251481, "pref_name": "3-ETHYL-5-METHOXY-2-METHYLBENZOTHIAZOLIUM P-TOLUENESULPHONATE", "inchikey": "RAPZVIBWDBUCCW-UHFFFAOYSA-M", "inchi": "InChI=1/C11H14NOS.C7H8O3S/c1-4-12-8(2)14-11-6-5-9(13-3)7-10(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.O(C=1C=CC=2SC(=[N+](C2C1)CC)C)C"}, {"compound_id": 3431378, "pref_name": "2-(4-(CYCLOHEXYLMETHYL)-6-(6-METHOXYPYRIDIN-3-YL)-3-OXO-3,4-DIHYDROPYRIDO[2,3-B]PYRAZIN-2-YLAMINO)-N,N-DIMETHYLACETAMIDE", "inchikey": "ROEGNRKYBCGLFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N6O3/c1-29(2)21(31)14-26-22-24(32)30(15-16-7-5-4-6-8-16)23-19(27-22)11-10-18(28-23)17-9-12-20(33-3)25-13-17/h9-13,16H,4-8,14-15H2,1-3H3,(H,26,27)", "smiles": "COc1ccc(cn1)c2ccc3N=C(NCC(=O)N(C)C)C(=O)N(CC4CCCCC4)c3n2"}, {"compound_id": 3228806, "pref_name": "1-[2-(ACETOXY)-3-SULPHONATOPROPYL]-5,6-DICHLORO-3-ETHYL-2-METHYL-1H-BENZIMIDAZOLIUM", "inchikey": "YLCXWBUMKDNCLE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20Cl2N2O5S/c1-4-18-9(2)19(15-6-13(17)12(16)5-14(15)18)7-11(24-10(3)20)8-25(21,22)23/h5-6,9,11H,4,7-8H2,1-3H3,(H,21,22,23)", "smiles": "O=C(OC(C[NH+]1C2=CC(Cl)=C(Cl)C=C2N(CC)C1C)CS(=O)(=O)[O-])C"}, {"compound_id": 3262188, "pref_name": "4-NITROSOANILINE", "inchikey": "SALQMMXSINGXMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O/c7-5-1-3-6(8-9)4-2-5/h1-4H,7H2", "smiles": "Nc1ccc(cc1)N=O"}, {"compound_id": 3431615, "pref_name": "3-BENZYL-2-MERCAPTO-6-METHYLQUINAZOLIN-4(3H)-ONE ", "inchikey": "HHRQZGJEWNQLIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2OS/c1-11-7-8-14-13(9-11)15(19)18(16(20)17-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,20)", "smiles": "Cc1ccc2N=C(S)N(Cc3ccccc3)C(=O)c2c1"}, {"compound_id": 3213194, "pref_name": "PYRAZINE, 3-ETHYL-2,5-DIMETHYL-", "inchikey": "WHMWOHBXYIZFPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-4-8-7(3)9-5-6(2)10-8/h5H,4H2,1-3H3", "smiles": "CCc1nc(C)cnc1C"}, {"compound_id": 3444027, "pref_name": "9-(BENZO[D][1,3]DIOXOL-5-YL)-6,7-DIMETHOXY-4-PROPOXYNAPHTHO[2,3-C]FURAN-1(3H)-ONE", "inchikey": "CYYVQMAENXHWFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22O7/c1-4-7-28-23-15-10-19(27-3)18(26-2)9-14(15)21(22-16(23)11-29-24(22)25)13-5-6-17-20(8-13)31-12-30-17/h5-6,8-10H,4,7,11-12H2,1-3H3", "smiles": "CCCOc1c2COC(=O)c2c(c3ccc4OCOc4c3)c5cc(OC)c(OC)cc15"}, {"compound_id": 3251437, "pref_name": "4-(TRIFLUOROMETHYL)BENZOPHENONE", "inchikey": "OHTYZZYAMUVKQS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9F3O/c15-14(16,17)12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H", "smiles": "O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C(F)(F)F"}, {"compound_id": 3259009, "pref_name": "CHLOROTRIFLUOROETHYLENE-ETHYLENE COPOLYMER", "inchikey": "CHJAYYWUZLWNSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2ClF3.C2H4/c3-1(4)2(5)6;1-2/h;1-2H2", "smiles": "C=C.FC(F)=C(F)Cl"}, {"compound_id": 3231617, "pref_name": "(20R)-5A-PREGNANE-3\u00df,20-DIOL", "inchikey": "YWYQTGBBEZQBGO-XFHAOOBSSA-N", "inchi": "InChI=1/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3", "smiles": "C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3208965, "pref_name": "UPENAZIME", "inchikey": "AZCBTZDZIZPMNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30N4O2/c1-11(17-19)13(3,4)15-9-7-8-10-16-14(5,6)12(2)18-20/h11-12,15-16H,7-10H2,1-6H3", "smiles": "CC(=N/O)C(C)(C)NCCCCNC(C)(C)C(/C)=N/O"}, {"compound_id": 3438419, "pref_name": "1-[2-(4-METHOXY-PHENYL)-2-OXO-ETHYL]-2-PHENYL-1H-INDOLE-3YL)METHYLENE)SEMICARBAZONE", "inchikey": "YERLSZYUECMRRF-JFLMPSFJSA-N", "inchi": "InChI=1S/C25H22N4O3/c1-32-19-13-11-17(12-14-19)23(30)16-29-22-10-6-5-9-20(22)21(15-27-28-25(26)31)24(29)18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H3,26,28,31)/b27-15+", "smiles": "COc1ccc(cc1)C(=O)Cn2c(c(\\C=N\\NC(=O)N)c3ccccc23)c4ccccc4"}, {"compound_id": 3204133, "pref_name": "5,8-DIETHYL-7-HYDROXYDODECAN-6-ONE", "inchikey": "RCEAKQYSPGVKEX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O2/c1-5-9-11-13(7-3)15(17)16(18)14(8-4)12-10-6-2/h13-15,17H,5-12H2,1-4H3", "smiles": "O=C(C(O)C(CC)CCCC)C(CC)CCCC"}, {"compound_id": 3199826, "pref_name": "ZONICLEZOLE", "inchikey": "QMKRARTVXMQOBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClN3O/c1-8(16-5-4-14-7-16)12-10-6-9(13)2-3-11(10)17-15-12/h2-8H,1H3", "smiles": "CC(n1ccnc1)c2noc3ccc(Cl)cc23"}, {"compound_id": 3195940, "pref_name": "BROFAROMINE", "inchikey": "WZXHSWVDAYOFPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3", "smiles": "COc1cc(Br)c2oc(C3CCNCC3)cc2c1"}, {"compound_id": 3434479, "pref_name": "(E)-3-(1-(2-HYDROXYPHENYLAMINO)ETHYLIDENE)-6-METHYL-2H-PYRAN-2,4-DIONE", "inchikey": "SYBKGIRMXHSXEW-UKTHLTGXSA-N", "inchi": "InChI=1S/C14H13NO4/c1-8-7-12(17)13(14(18)19-8)9(2)15-10-5-3-4-6-11(10)16/h3-7,15-16H,1-2H3/b13-9+", "smiles": "C\\C(=C\\1/C(=O)OC(=CC1=O)C)\\Nc2ccccc2O"}, {"compound_id": 3259327, "pref_name": "6-CYCLOPENTYL-O-CRESOL", "inchikey": "DYQPZDLXQPYGSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-9-5-4-8-11(12(9)13)10-6-2-3-7-10/h4-5,8,10,13H,2-3,6-7H2,1H3", "smiles": "Cc1cccc(C2CCCC2)c1O"}, {"compound_id": 3460550, "pref_name": "5-METHYL-2-(5-HYDROXY-3,4-DIPHENYLTHIENO[2,3-C]PYRIDAZINE-6-CARBONYL)-2,4-DIHYDRO-PYRAZOL-3-ONE", "inchikey": "WHRDLHWZHJQQLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16N4O3S/c1-13-12-16(28)27(26-13)23(30)21-20(29)18-17(14-8-4-2-5-9-14)19(24-25-22(18)31-21)15-10-6-3-7-11-15/h2-11,29H,12H2,1H3", "smiles": "CC1=NN(C(=O)c2sc3nnc(c4ccccc4)c(c5ccccc5)c3c2O)C(=O)C1"}, {"compound_id": 3444800, "pref_name": "PYRIDO[2,1-B]-[1,3]DIOXOLO[4,5-G]-7,8,9-TRIHYDROQUINAZOLIN-11(6H)-ONE", "inchikey": "WYYDRLUJEISMKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O3/c16-13-8-5-10-11(18-7-17-10)6-9(8)14-12-3-1-2-4-15(12)13/h5-6H,1-4,7H2", "smiles": "O=C1N2CCCCC2=Nc3cc4OCOc4cc13"}, {"compound_id": 3231424, "pref_name": "UNDECANOIC ACID, ETHYL ESTER", "inchikey": "IAFQYUQIAOWKSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCCCCCC(=O)OCC"}, {"compound_id": 3193692, "pref_name": "19-ETHYL-19-HYDROXY-10-NITRO-17-OXA-3,13-DIAZAPENTACYCLO[11.8.0.0\u00b2,\u00b9\u00b9.0?,?.0\u00b9?,\u00b2?]HENICOSA-1(21),2(11),3,5,7,9,15(20)-HEPTAENE-14,18-DIONE", "inchikey": "GXSOIDVPIMWEQT-FQEVSTJZSA-N", "inchi": "InChI=1S/C20H15N3O6/c1-2-20(26)13-7-15-16-11(8-22(15)18(24)12(13)9-29-19(20)25)17(23(27)28)10-5-3-4-6-14(10)21-16/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[N+](=O)[O-]"}, {"compound_id": 3260198, "pref_name": "5,6-A-EPOXY-5-A-CHOLESTAN-3-\u00df-OL", "inchikey": "PRYIJAGAEJZDBO-UHFFFAOYSA-N", "inchi": "InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3", "smiles": "OC1CCC2(C)C3CCC4(C)C(CCC4C3CC5OC52C1)C(C)CCCC(C)C"}, {"compound_id": 3452563, "pref_name": "1-BIPHENYL-4-YL-2,2-DIMETHYL-1-(5-PHENYL-BENZOFURAN-2-YL)PROPAN-1-OL", "inchikey": "WPNZFBUPMXJYBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28O2/c1-30(2,3)31(32,27-17-14-24(15-18-27)22-10-6-4-7-11-22)29-21-26-20-25(16-19-28(26)33-29)23-12-8-5-9-13-23/h4-21,32H,1-3H3", "smiles": "CC(C)(C)C(O)(c1oc2ccc(cc2c1)c3ccccc3)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3434192, "pref_name": "4-CHLORO-5-((5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)SULFONYLMETHYL)-3-METHYL-1-(2,2,2-TRIFLUOROETHYL)-1H-PYRAZOLE", "inchikey": "LLIVKOQDMKJDHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClF3N3O3S/c1-7-10(13)8(19(17-7)6-12(14,15)16)5-23(20,21)9-4-11(2,3)22-18-9/h4-6H2,1-3H3", "smiles": "Cc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1Cl"}, {"compound_id": 2324554, "pref_name": "BENZOYLPHENYLUREA", "inchikey": "XYFMGGWVGACNEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O2/c15-14(18)16(12-9-5-2-6-10-12)13(17)11-7-3-1-4-8-11/h1-10H,(H2,15,18)", "smiles": "NC(=O)N(C(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3436298, "pref_name": "2-[3-(4-ETHYL-PIPERZIN-1YL)-PROPYL]-4-THIOPHEN-2-YLMETHYL-6-PHENYL-2H-PYRIDAZIN-3-ONE", "inchikey": "IIFMKFIBFLEIPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N4OS/c1-2-26-13-15-27(16-14-26)11-7-12-28-24(29)21(18-22-10-6-17-30-22)19-23(25-28)20-8-4-3-5-9-20/h3-6,8-10,17,19H,2,7,11-16,18H2,1H3", "smiles": "CCN1CCN(CCCN2N=C(C=C(Cc3cccs3)C2=O)c4ccccc4)CC1"}, {"compound_id": 3230014, "pref_name": "ETHYL (Z)4-METHYL-OCT-3-ENOATE", "inchikey": "XHNOQRNNBVTOCM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-4-6-7-10(3)8-9-11(12)13-5-2/h8H,4-7,9H2,1-3H3", "smiles": "O=C(OCC)CC=C(C)CCCC"}, {"compound_id": 3231868, "pref_name": "1-((3,4-BIS(BENZOYLOXY)PHENYL)METHYL)ISOQUINOLINE-6,7-DIYL DIBENZOATE", "inchikey": "MUCMXFLOPWXQCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H29NO8/c46-41(30-13-5-1-6-14-30)50-37-22-21-29(26-38(37)51-42(47)31-15-7-2-8-16-31)25-36-35-28-40(53-44(49)33-19-11-4-12-20-33)39(27-34(35)23-24-45-36)52-43(48)32-17-9-3-10-18-32/h1-24,26-28H,25H2", "smiles": "O=C(Oc1cc2ccnc(Cc3cc(OC(=O)c4ccccc4)c(OC(=O)c4ccccc4)cc3)c2cc1OC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3258523, "pref_name": "TETRAHYDRO-2,5-DIMETHYLFURAN", "inchikey": "OXMIDRBAFOEOQT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3", "smiles": "O1C(C)CCC1C"}, {"compound_id": 2319362, "pref_name": "TOREFORANT TARTRATE", "inchikey": "FWIDBLDKHORZBP-UHFFFAOYSA-N", "inchi": "InChI=1S/2C23H32N6.C4H6O6/c2*1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18;5-1(3(7)8)2(6)4(9)10/h2*12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26);1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1.Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3250299, "pref_name": "COGAZOCINE", "inchikey": "IUUBFDSJJHOTDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31NO/c1-4-21-10-11-22(14-15-6-5-7-15)19(20(21,2)3)12-16-8-9-17(23)13-18(16)21/h8-9,13,15,19,23H,4-7,10-12,14H2,1-3H3", "smiles": "CCC12CCN(CC3CCC3)C(Cc4ccc(O)cc14)C2(C)C"}, {"compound_id": 3221192, "pref_name": "DINSED", "inchikey": "MMDWBZHWHFGVHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O8S2/c19-17(20)11-3-1-5-13(9-11)27(23,24)15-7-8-16-28(25,26)14-6-2-4-12(10-14)18(21)22/h1-6,9-10,15-16H,7-8H2", "smiles": "[O-][N+](=O)c1cccc(c1)[S](=O)(=O)NCCN[S](=O)(=O)c2cccc(c2)[N+]([O-])=O"}, {"compound_id": 2319579, "pref_name": "CI-988", "inchikey": "FVQSSYMRZKLFDR-QRCSZXLUSA-N", "inchi": "InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21-,22+,24-,25+,29-,32?,35+/m0/s1", "smiles": "C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1"}, {"compound_id": 3442395, "pref_name": "4-ALLYL-7-FLUORO-6-(7-METHYL-4-OXO-5-(TRIFLUOROMETHYL)-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "HGENQNFGKYMZGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F4N6O3/c1-3-4-26-10-6-9(8(18)5-11(10)30-7-12(26)28)27-16(29)13-14(17(19,20)21)23-25(2)15(13)22-24-27/h3,5-6H,1,4,7H2,2H3", "smiles": "Cn1nc(c2C(=O)N(N=Nc12)c3cc4N(CC=C)C(=O)COc4cc3F)C(F)(F)F"}, {"compound_id": 2319859, "pref_name": "MELITRACEN", "inchikey": "GWWLWDURRGNSRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3", "smiles": "CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21"}, {"compound_id": 3448135, "pref_name": "3-ALLYL-6-CHLORO-2-PROPOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "VLJVMAALHGIELF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClNO2PS/c1-3-7-15-10-11-9-12(14)5-6-13(11)17-18(15,19)16-8-4-2/h3,5-6,9H,1,4,7-8,10H2,2H3", "smiles": "CCCOP1(=S)Oc2ccc(Cl)cc2CN1CC=C"}, {"compound_id": 3228015, "pref_name": "ETHYL 4,6,6,6-TETRACHLORO-3,3-DIMETHYLHEXANOATE", "inchikey": "IKYLWHDWLWHILP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16Cl4O2/c1-4-16-8(15)6-9(2,3)7(11)5-10(12,13)14/h7H,4-6H2,1-3H3", "smiles": "O=C(OCC)CC(C)(C)C(Cl)CC(Cl)(Cl)Cl"}, {"compound_id": 3204910, "pref_name": "2',3'-DIACETYLADENOSINE", "inchikey": "QEUNCPMKPOJTAW-OJICRYGUSA-N", "inchi": "InChI=1/C14H17N5O6/c1-6(21)13(23)8(3-20)25-12(14(13,24)7(2)22)19-5-18-9-10(15)16-4-17-11(9)19/h4-5,8,12,20,23-24H,3H2,1-2H3,(H2,15,16,17)", "smiles": "O=C(C)C1(O)C(OC(CO)C1(O)C(=O)C)N2C=NC=3C(=NC=NC32)N"}, {"compound_id": 3448938, "pref_name": "2-ALLYL-1-(ALLYLOXY)-4-ETHOXYBENZENE", "inchikey": "ZTPJZMVFCKMMTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O2/c1-4-7-12-11-13(15-6-3)8-9-14(12)16-10-5-2/h4-5,8-9,11H,1-2,6-7,10H2,3H3", "smiles": "CCOc1ccc(OCC=C)c(CC=C)c1"}, {"compound_id": 3202411, "pref_name": "2,4-UNDECADIENAL, (2E,4E)-", "inchikey": "UVIUIIFPIWRILL-XBLVEGMJSA-N", "inchi": "InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+", "smiles": "CCCCCC/C=C/C=C/C=O"}, {"compound_id": 3222610, "pref_name": "DIETHYL (2RS)-2-{[HYDROXY(METHOXY)PHOSPHOROTHIOYL]SULFANYL}BUTANEDIOATE", "inchikey": "DYVOHGCDZYNZES-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17O6PS2/c1-4-14-8(10)6-7(9(11)15-5-2)18-16(12,17)13-3/h7H,4-6H2,1-3H3,(H,12,17)", "smiles": "CCOC(=O)CC(SP(=S)(O)OC)C(=O)OCC"}, {"compound_id": 3429334, "pref_name": "2-[4-(4'-CHLORO-4-METHYLCARBAMOYLBIPHENYL-2-YLMETHOXY)-2-FLUOROPHENYL]-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "JLJLVMCBFYHKKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H31ClFN3O4/c1-38-34(41)22-9-14-28(21-7-11-25(36)12-8-21)24(17-22)20-44-27-13-15-29(30(37)19-27)33-39-31-18-23(35(42)43)10-16-32(31)40(33)26-5-3-2-4-6-26/h7-19,26H,2-6,20H2,1H3,(H,38,41)(H,42,43)", "smiles": "CNC(=O)c1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3440606, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-6-(4-CHLOROPHENYL)-2-(4-METHOXYPHENYL)-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "WLHWFALBLIOTOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C61H50Cl2F2N6O4S2/c1-72-48-27-23-46(24-28-48)70-54(38-7-15-42(64)16-8-38)56-58(66-70)68(44-19-11-40(62)12-20-44)60(76-56)50-34-36(5-31-52(50)74-3)33-37-6-32-53(75-4)51(35-37)61-69(45-21-13-41(63)14-22-45)59-57(77-61)55(39-9-17-43(65)18-10-39)71(67-59)47-25-29-49(73-2)30-26-47/h5-32,34-35,54-57,60-61H,33H2,1-4H3", "smiles": "COc1ccc(cc1)N2N=C3C(SC(N3c4ccc(Cl)cc4)c5cc(Cc6ccc(OC)c(c6)C7SC8C(N(N=C8N7c9ccc(Cl)cc9)c%10ccc(OC)cc%10)c%11ccc(F)cc%11)ccc5OC)C2c%12ccc(F)cc%12"}, {"compound_id": 3200044, "pref_name": "CINOCTRAMIDE", "inchikey": "MDGVCMGGLSOVIQ-MDZDMXLPSA-N", "inchi": "InChI=1S/C19H27NO4/c1-22-16-13-15(14-17(23-2)19(16)24-3)9-10-18(21)20-11-7-5-4-6-8-12-20/h9-10,13-14H,4-8,11-12H2,1-3H3/b10-9+", "smiles": "COc1cc(C=CC(=O)N2CCCCCCC2)cc(OC)c1OC"}, {"compound_id": 3202468, "pref_name": "2-NITROBENZOYL CHLORIDE", "inchikey": "BWWHTIHDQBHTHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H", "smiles": "[O-][N+](=O)c1c(cccc1)C(=O)Cl"}, {"compound_id": 3215115, "pref_name": "EICOSANOIC ACID", "inchikey": "VKOBVWXKNCXXDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)", "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3214775, "pref_name": "FUCOSTEROL", "inchikey": "OSELKOCHBMDKEJ-JUGJNGJRSA-N", "inchi": "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1", "smiles": "CC=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C"}, {"compound_id": 3251183, "pref_name": "SYNHEXYL", "inchikey": "OORFXDSWECAQLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32O2/c1-5-6-7-8-9-16-13-19(23)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h13-15,23H,5-12H2,1-4H3", "smiles": "CCCCCCC1=CC(=C2C3=C(CCC(C3)C)C(OC2=C1)(C)C)O"}, {"compound_id": 3220770, "pref_name": "13-DESMETHYL SPIROLIDE C", "inchikey": "TWYUDVVIPSUDIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3", "smiles": "CC1CN=C2CCCC(=C)CC3CCC(C)(O)C4(CCC5(CCC(CC(O)C(C)=CC6C(C)=C(CCC26CC1C)C1OC(=O)C(C)=C1)O5)O4)O3"}, {"compound_id": 3195954, "pref_name": "BROMO(3-BROMOPROPYL)TRIPHENYLPHOSPHORUS", "inchikey": "NJRKPKTXYKPQII-UHFFFAOYSA-N", "inchi": "InChI=1/C21H21Br2P/c22-17-10-18-24(23,19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2", "smiles": "BrCCCP(Br)(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3193582, "pref_name": "1,1'-(DODECANE-1,12-DIYL)BIS-1H-PYRROLE-2,5-DIONE", "inchikey": "OEUTXEVXKFXZPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O4/c23-17-11-12-18(24)21(17)15-9-7-5-3-1-2-4-6-8-10-16-22-19(25)13-14-20(22)26/h11-14H,1-10,15-16H2", "smiles": "O=C1C=CC(=O)N1CCCCCCCCCCCCN1C(=O)C=CC1=O"}, {"compound_id": 3234840, "pref_name": "3'-BROMOACETOPHENONE", "inchikey": "JYAQYXOVOHJRCS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3", "smiles": "O=C(C=1C=CC=C(Br)C1)C"}, {"compound_id": 3433615, "pref_name": "(+/-)-CIS-7,8-EPOXY-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "QPZFHDWVZQLJJT-GBNDHIKLSA-N", "inchi": "InChI=1S/C8H10O3/c9-8-5-2-7-6(11-7)1-4(5)3-10-8/h4-7H,1-3H2/t4-,5-,6-,7+/m1/s1", "smiles": "O=C1OC[C@H]2C[C@H]3O[C@H]3C[C@@H]12"}, {"compound_id": 3435499, "pref_name": "3-(2-(ALLYLTHIO)-6-FLUOROBENZO[D]THIAZOL-5-YL)-5-TERT-BUTYL-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "IBQUOUKTVXDVEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16FN3O2S2/c1-5-6-23-14-18-10-8-11(9(17)7-12(10)24-14)20-15(21)22-13(19-20)16(2,3)4/h5,7-8H,1,6H2,2-4H3", "smiles": "CC(C)(C)C1=NN(C(=O)O1)c2cc3nc(SCC=C)sc3cc2F"}, {"compound_id": 3245890, "pref_name": "ACETAMIDE, N-(AMINOCARBONYL)-2-CYANO-", "inchikey": "QJGRPCPCQQPZLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(6)9/h1H2,(H3,6,7,8,9)", "smiles": "NC(=O)NC(=O)CC#N"}, {"compound_id": 3437652, "pref_name": "1-(3-(4-(2-ETHOXYPHENYL)PIPERAZIN-1-YL)-2-HYDROXYPROPYL)PYRROLIDIN-2-ONE", "inchikey": "SEALCHCRMFIQOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N3O3/c1-2-25-18-7-4-3-6-17(18)21-12-10-20(11-13-21)14-16(23)15-22-9-5-8-19(22)24/h3-4,6-7,16,23H,2,5,8-15H2,1H3", "smiles": "CCOc1ccccc1N2CCN(CC(O)CN3CCCC3=O)CC2"}, {"compound_id": 3249453, "pref_name": "POTASSIUM (2R)-2-[4-[[5-TRIFLUOROMETHYL-2-PYRIDINYL]OXY]PHENOXY]PROPANOATE", "inchikey": "ZJOXZWTUJDXKOA-SBSPUUFOSA-M", "inchi": "InChI=1S/C15H12F3NO4.K/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18;/h2-9H,1H3,(H,20,21);/q;+1/p-1/t9-;/m1./s1", "smiles": "FC(C=1C=CC(=NC1)OC1=CC=C(O[C@@H](C(=O)[O-])C)C=C1)(F)F.[K+]"}, {"compound_id": 3261377, "pref_name": "3-(2-BROMOPHENYL)-5-(3-NITROPHENYL)-1,2,4-OXADIAZOLE", "inchikey": "ASDXLNFEXGGMBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8BrN3O3/c15-12-7-2-1-6-11(12)13-16-14(21-17-13)9-4-3-5-10(8-9)18(19)20/h1-8H", "smiles": "C1=CC=C(C(=C1)C2=NOC(=N2)C3=CC(=CC=C3)[N+](=O)[O-])Br"}, {"compound_id": 3454486, "pref_name": "(E)-METHYL 2-(2-((3-FLUORO-4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "HSLFPSRCSHLUJF-LDADJPATSA-N", "inchi": "InChI=1S/C22H19FO6/c1-13-16-9-8-15(10-19(16)29-22(25)20(13)23)28-11-14-6-4-5-7-17(14)18(12-26-2)21(24)27-3/h4-10,12H,11H2,1-3H3/b18-12+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C(=C(F)C(=O)Oc3c2)C"}, {"compound_id": 3253101, "pref_name": "SULTOPRIDE", "inchikey": "UNRHXEPDKXPRTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)", "smiles": "CCN1CCCC1CN=C(O)c1cc(ccc1OC)S(=O)(=O)CC"}, {"compound_id": 3257597, "pref_name": "FAMPRONIL", "inchikey": "CELMHGAYYAJMKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H6Cl3F3N6/c1-6-12(15-25-10(4-23)11(5-24)26-15)14(19)28(27-6)13-8(17)2-7(3-9(13)18)16(20,21)22/h2-3H,1H3,(H,25,26)", "smiles": "Cc1nn(c(Cl)c1c2[nH]c(C#N)c(n2)C#N)c3c(Cl)cc(cc3Cl)C(F)(F)F"}, {"compound_id": 3440673, "pref_name": "5-(4-(4-(2-BROMO-1,1,2-TRIFLUOROETHOXY)PHENYL)-3,5-DIMETHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "OJSQPUGUQKFXBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17BrClF4N3OS/c1-11-17(13-7-9-14(10-8-13)33-23(28,29)22(24)27)12(2)34-19(11)21-30-20(31-32(21)3)18-15(25)5-4-6-16(18)26/h4-10,22H,1-3H3", "smiles": "Cc1sc(c(C)c1c2ccc(OC(F)(F)C(F)Br)cc2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3198653, "pref_name": "3-ACETYLDIHYDRO-5-METHYLFURAN-2(3H)-ONE", "inchikey": "PNRIRUUSCZDXEP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O3/c1-4-3-6(5(2)8)7(9)10-4/h4,6H,3H2,1-2H3", "smiles": "O=C1OC(C)CC1C(=O)C"}, {"compound_id": 3205248, "pref_name": "(3AS,7AR,10R,11AS,11BS)-DECAHYDRO-10-HYDROXY-7A-METHYL-3-METHYLENE-2H-FURO[3\u2032,2\u2032:7,8]CYCLOOCTA[1,2-B]PYRAN-2,6(7H)-DIONE", "inchikey": "LBKCMFUBEOROEX-GGAZOKNXSA-N", "inchi": "InChI=1S/C15H20O5/c1-8-10-4-3-9(16)7-15(2)6-5-11(17)19-13(15)12(10)20-14(8)18/h10-13,17H,1,3-7H2,2H3/t10-,11+,12-,13+,15+/m0/s1", "smiles": "C[C@]12CC[C@@H](O[C@@H]1[C@@H]3[C@@H](CCC(=O)C2)C(=C)C(=O)O3)O"}, {"compound_id": 3260839, "pref_name": "DIKETOMETRIBUZIN", "inchikey": "AHBXXEZLRFCZSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)", "smiles": "O=C(NN=C1C(C)(C)C)N(N)C1=O"}, {"compound_id": 3217298, "pref_name": "6-METHYL-7-OXABICYCLO[4.1.0]HEPTAN-2-ONE", "inchikey": "QDIYYQQYVPMKJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O2/c1-7-4-2-3-5(8)6(7)9-7/h6H,2-4H2,1H3", "smiles": "O=C1CCCC2(OC12)C"}, {"compound_id": 3204770, "pref_name": "1,2,4,6,8-PENTACHLORODIBENZO-P-DIOXIN", "inchikey": "SJJWALZHAWITMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-1-6(15)10-8(2-4)18-12-9(17)5(14)3-7(16)11(12)19-10/h1-3H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3OC2=C1"}, {"compound_id": 3242961, "pref_name": "DIETHYL 2,2'-THIODIACETATE", "inchikey": "TVCSSJHLVLMADJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4S/c1-3-11-7(9)5-13-6-8(10)12-4-2/h3-6H2,1-2H3", "smiles": "CCOC(=O)CSCC(=O)OCC"}, {"compound_id": 3430816, "pref_name": "3-BETA-CAFFEOYL-12-OLEANEN-28-OIC ACID ", "inchikey": "KFFZENNMYQOFQK-SXXKULMJSA-N", "inchi": "InChI=1S/C39H54O5/c1-34(2)18-20-39(33(43)44)21-19-37(6)25(27(39)23-34)10-13-32-36(5)16-14-26(35(3,4)31(36)15-17-38(32,37)7)28(40)11-8-24-9-12-29(41)30(42)22-24/h8-12,22,26-27,31-32,41-42H,13-21,23H2,1-7H3,(H,43,44)/b11-8+/t26-,27+,31+,32-,36+,37-,38-,39+/m1/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(=O)\\C=C\\c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3228337, "pref_name": "CARBAMAZEPINE EPOXIDE", "inchikey": "ZRWWEEVEIOGMMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)", "smiles": "NC(=O)N2c1ccccc1C4OC4c3ccccc23"}, {"compound_id": 3210584, "pref_name": "SECBUMETON", "inchikey": "ZJMZZNVGNSWOOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)", "smiles": "c1(nc(nc(n1)OC)NCC)NC(CC)C"}, {"compound_id": 3212048, "pref_name": "FANTRIDONE", "inchikey": "TVPFRFLDGAWGAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O/c1-19(2)12-7-13-20-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(20)21/h3-6,8-11H,7,12-13H2,1-2H3", "smiles": "CN(C)CCCN1C(=O)c2ccccc2c3ccccc13"}, {"compound_id": 3227704, "pref_name": "BENZOPYRRONIUM BROMIDE", "inchikey": "DKSDLGLRESJFOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24NO3/c1-21(2)14-13-18(15-21)24-19(22)20(23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18,23H,13-15H2,1-2H3/q+1", "smiles": "[Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3"}, {"compound_id": 3255108, "pref_name": "TRIS(2-(DIPHENYLPHOSPHINO)ETHYL)PHOSPHINE", "inchikey": "TVLNGWSWPKIYAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H42P4/c1-7-19-37(20-8-1)44(38-21-9-2-10-22-38)34-31-43(32-35-45(39-23-11-3-12-24-39)40-25-13-4-14-26-40)33-36-46(41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30H,31-36H2", "smiles": "C(CP(c1ccccc1)c1ccccc1)P(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1"}, {"compound_id": 3458475, "pref_name": "(4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-CARBOXY-2-HYDROXYETHYL]CARBAMOYL}-2-METHYLBUTYL]CARBAMOYL}ETHYL]CARBAMOYL}-4-({1-HYDROXY-12-OXO-11-AZAHEXACYCLO[5.5.1.0^{2,6}.0^{3,10}.0^{4,8}.0^{9,13}]TRIDECAN-10-YL}AMINO)BUTANOIC ACID", "inchikey": "CEGLZRHXGXETSC-JETBFYLOSA-N", "inchi": "InChI=1S/C29H41N5O10/c1-4-9(2)22(25(40)31-14(8-35)26(41)42)32-23(38)10(3)30-24(39)13(5-6-15(36)37)33-29-19-12-7-11-16-17(12)21(29)20(16)28(44,18(11)19)27(43)34-29/h9-14,16-22,33,35,44H,4-8H2,1-3H3,(H,30,39)(H,31,40)(H,32,38)(H,34,43)(H,36,37)(H,41,42)/t9-,10-,11?,12?,13-,14-,16?,17?,18?,19?,20?,21?,22-,28?,29?/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC12NC(=O)C3(O)C4C5CC(C6C5C3C16)C24)C(=O)N[C@@H](CO)C(=O)O"}, {"compound_id": 3452329, "pref_name": "5-((3-(6,8-DICHLORO-2-OXO-2H-CHROMENE-3-YL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-DIHYDROTHIOXOPYRIMIDINE-4,6(1H,5H)-DIONE", "inchikey": "JEPNQDQPHCWEOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H12Cl2N4O4S/c24-16-8-11-6-14(22(32)33-18(11)9-17(16)25)19-12(7-15-20(30)26-23(34)27-21(15)31)10-29(28-19)13-4-2-1-3-5-13/h1-10H,(H2,26,27,30,31,34)", "smiles": "Clc1cc2OC(=O)C(=Cc2cc1Cl)c3nn(cc3C=C4C(=O)NC(=S)NC4=O)c5ccccc5"}, {"compound_id": 3430308, "pref_name": "N-BENZYL-6-ISOPROPYL-2-(4-(METHYLSULFONYL)PHENYL)PYRIMIDIN-4-AMINE ", "inchikey": "GQBWBPSOFIBIHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O2S/c1-15(2)19-13-20(22-14-16-7-5-4-6-8-16)24-21(23-19)17-9-11-18(12-10-17)27(3,25)26/h4-13,15H,14H2,1-3H3,(H,22,23,24)", "smiles": "CC(C)c1cc(NCc2ccccc2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3250818, "pref_name": "2-BROMODIBENZOFURAN", "inchikey": "CRJISNQTZDMKQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7BrO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H", "smiles": "BrC1=CC=C2OC3=CC=CC=C3C2=C1"}, {"compound_id": 3200172, "pref_name": "N-ACETYLBENZIDINE, N-GLUCURONIDE", "inchikey": "FOSFMZROUHWIBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O7/c1-10(23)21-13-6-2-11(3-7-13)12-4-8-14(9-5-12)22-19-17(26)15(24)16(25)18(29-19)20(27)28/h2-9,15-19,22,24-26H,1H3,(H,21,23)(H,27,28)", "smiles": "CC(=Nc1ccc(cc1)c1ccc(cc1)NC1C(C(C(C(C(=O)O)O1)O)O)O)O"}, {"compound_id": 3215147, "pref_name": "(3Z)-HEX-3-EN-1-YL FORMATE", "inchikey": "XJHQVZQZUGLZLS-ARJAWSKDSA-N", "inchi": "InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-", "smiles": "CCC=C/CCOC=O"}, {"compound_id": 3239891, "pref_name": "CARBOBENZOXYPHENYLALANINE", "inchikey": "RRONHWAVOYADJL-HNNXBMFYSA-N", "inchi": "InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1", "smiles": "OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1"}, {"compound_id": 3212627, "pref_name": "2H-PYRAN-2-ONE, 4,6-DIMETHYL-", "inchikey": "IXYLIUKQQQXXON-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3", "smiles": "CC1=CC(=CC(=O)O1)C"}, {"compound_id": 3216634, "pref_name": "BIS[(2-HYDROXYETHYL)DITHIOCARBAMATO-S,S]NICKEL", "inchikey": "MMLBEXXDOLIGCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NOS2/c5-2-1-4-3(6)7/h5H,1-2H2,(H2,4,6,7)", "smiles": "[Ni++].OCCNC([S-])=S.OCCNC([S-])=S"}, {"compound_id": 3448923, "pref_name": "ISOPENTYLEUGENOL", "inchikey": "KWDJRZJECQTKJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-5-6-13-7-8-14(15(11-13)16-4)17-10-9-12(2)3/h5,7-8,11-12H,1,6,9-10H2,2-4H3", "smiles": "COc1cc(CC=C)ccc1OCCC(C)C"}, {"compound_id": 3237093, "pref_name": "MUSCOVITE (MICA)", "inchikey": "YGANSGVIUGARFR-UHFFFAOYSA-N", "inchi": "InChI=1S/2Al.2K.O2Si.4O/c;;;;1-3-2;;;;/q;;2*+1;;;;;-2", "smiles": "[O-2].O=[Al]O[Al]=O.O=[Si]=O.[K+].[K+]"}, {"compound_id": 3443148, "pref_name": "5-(3-CHLOROBENZYLIDENE)-2-(ISONICOTINOYLHYDRAZINO)-IMIDAZOLINE-4-ONE", "inchikey": "MQRLCPKUEGMNBD-LCYFTJDESA-N", "inchi": "InChI=1S/C16H12ClN5O2/c17-12-3-1-2-10(8-12)9-13-15(24)20-16(19-13)22-21-14(23)11-4-6-18-7-5-11/h1-9H,(H,21,23)(H2,19,20,22,24)/b13-9-", "smiles": "Clc1cccc(\\C=C\\2/N=C(NNC(=O)c3ccncc3)NC2=O)c1"}, {"compound_id": 3230094, "pref_name": "3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-HEXADECAFLUORO-9-(TRIFLUOROMETHYL)DECYL METHACRYLATE", "inchikey": "KTPONRIHDUNNPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F19O2/c1-5(2)6(35)36-4-3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h1,3-4H2,2H3", "smiles": "C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(C(C)=C)=O"}, {"compound_id": 3233918, "pref_name": "3,6-DINITROPHTHALIC ACID", "inchikey": "MZDSOZBFTCRKNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2O8/c11-7(12)5-3(9(15)16)1-2-4(10(17)18)6(5)8(13)14/h1-2H,(H,11,12)(H,13,14)", "smiles": "OC(=O)c1c(C(=O)O)c(ccc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3219481, "pref_name": "1H-NAPHTH[2,3-F]ISOINDOLE-1,5,10-TRIONE, 4,11-DIAMINO-2-(2-ETHOXYETHYL)-2,3-DIHYDRO-3-IMINO-", "inchikey": "WYZSBSMGZHFJJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4O4/c1-2-28-8-7-24-19(23)13-14(20(24)27)16(22)12-11(15(13)21)17(25)9-5-3-4-6-10(9)18(12)26/h3-6,23H,2,7-8,21-22H2,1H3/b23-19+", "smiles": "CCOCCn1c(=N)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O"}, {"compound_id": 3435987, "pref_name": "1-(3-(5-HYDROXYBENZOFURAN-2-YL)-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-(6H-INDOLO[2,3-B]QUINOXALIN-6-YL)ETHANONE", "inchikey": "MGOZXBJLXBSOJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H23N5O3/c39-22-14-15-29-21(16-22)17-30(41-29)26-18-28(20-8-2-1-3-9-20)38(36-26)31(40)19-37-27-13-7-4-10-23(27)32-33(37)35-25-12-6-5-11-24(25)34-32/h1-17,28,39H,18-19H2", "smiles": "Oc1ccc2oc(cc2c1)C3=NN(C(C3)c4ccccc4)C(=O)Cn5c6ccccc6c7nc8ccccc8nc57"}, {"compound_id": 3239655, "pref_name": "1(2H)-NAPHTHALENONE, 3,4-DIHYDRO-8-METHYL-", "inchikey": "ACEWUDFEONXYQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O/c1-8-4-2-5-9-6-3-7-10(12)11(8)9/h2,4-5H,3,6-7H2,1H3", "smiles": "Cc1cccc2CCCC(=O)c12"}, {"compound_id": 3428749, "pref_name": "1-(3-{[5-ACETYL-2,6-DIMETHYL-4-(4-NITRO-PHENYL)-1,4-DIHYDRO-PYRIDINE-3-CARBONYL]-AMINO}-PROPYL)-4-PHENYL-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "WFTUNFKSJYIJPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H38N4O6/c1-21-27(23(3)37)29(24-11-13-26(14-12-24)36(40)41)28(22(2)34-21)30(38)33-17-8-18-35-19-15-32(16-20-35,31(39)42-4)25-9-6-5-7-10-25/h5-7,9-14,29,34H,8,15-20H2,1-4H3,(H,33,38)", "smiles": "COC(=O)C1(CCN(CCCNC(=O)C2=C(C)NC(=C(C2c3ccc(cc3)[N+](=O)[O-])C(=O)C)C)CC1)c4ccccc4"}, {"compound_id": 3456892, "pref_name": "6-ETHYL-2-METHYL-N-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BENZYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "QQFQCRFKBOSAJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24F3N3O2/c1-3-16-6-13-20-21(16)29-30(2)22(20)23(31)28-14-15-4-9-18(10-5-15)32-19-11-7-17(8-12-19)24(25,26)27/h4-5,7-12,16H,3,6,13-14H2,1-2H3,(H,28,31)", "smiles": "CCC1CCc2c1nn(C)c2C(=O)NCc3ccc(Oc4ccc(cc4)C(F)(F)F)cc3"}, {"compound_id": 3447051, "pref_name": "CIS-2-PENTEN-1-OL", "inchikey": "BTSIZIIPFNVMHF-ARJAWSKDSA-N", "inchi": "InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-", "smiles": "CC\\C=C/CO"}, {"compound_id": 3217406, "pref_name": "DIMETHYL(1-METHYL-3,3-DIPHENYLPROPYL)AMMONIUM CHLORIDE", "inchikey": "JCFRXWVRVBVWNY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23N.ClH/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,15,18H,14H2,1-3H3;1H", "smiles": "[Cl-].C=1C=CC(=CC1)C(C=2C=CC=CC2)CC(C)[NH+](C)C"}, {"compound_id": 3457948, "pref_name": "N'[(3-HYDROXY-4-METHOXYPHENYL)METHYLENE]-2-(3-METHYL-5-OXO-4-[(PYRIDIN-4-YLMETHYLENE)AMINO]-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)ACETOHYDRAZIDE", "inchikey": "CBBYEIMMHUCRFH-OIEABDAFSA-N", "inchi": "InChI=1S/C19H19N7O4/c1-13-24-25(19(29)26(13)22-11-14-5-7-20-8-6-14)12-18(28)23-21-10-15-3-4-17(30-2)16(27)9-15/h3-11,27H,12H2,1-2H3,(H,23,28)/b21-10+,22-11+", "smiles": "COc1ccc(\\C=N\\NC(=O)CN2N=C(C)N(\\N=C\\c3ccncc3)C2=O)cc1O"}, {"compound_id": 3236749, "pref_name": "2H-AZEPIN-2-ONE, HEXAHYDRO-1-ETHYL-", "inchikey": "GWCFTYITFDWLAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO/c1-2-9-7-5-3-4-6-8(9)10/h2-7H2,1H3", "smiles": "CCN1CCCCCC1=O"}, {"compound_id": 3246084, "pref_name": "TRUXIPICURIUM IODIDE", "inchikey": "FXOXTULDVBQKNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H56N2O4/c1-3-39(23-13-7-14-24-39)27-17-29-43-37(41)35-33(31-19-9-5-10-20-31)36(34(35)32-21-11-6-12-22-32)38(42)44-30-18-28-40(4-2)25-15-8-16-26-40/h5-6,9-12,19-22,33-36H,3-4,7-8,13-18,23-30H2,1-2H3/q+2", "smiles": "[I-].[I-].CC[N+]1(CCCCC1)CCCOC(=O)C2C(C(C2c3ccccc3)C(=O)OCCC[N+]4(CC)CCCCC4)c5ccccc5"}, {"compound_id": 3438967, "pref_name": "6-(2,6-DIMETHYLPHENYLAMINO)PYRIDAZIN-3(2H)-ONE", "inchikey": "ADBIZAROKSPVPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O/c1-8-4-3-5-9(2)12(8)13-10-6-7-11(16)15-14-10/h3-7H,1-2H3,(H,13,14)(H,15,16)", "smiles": "Cc1cccc(C)c1NC2=NNC(=O)C=C2"}, {"compound_id": 3200065, "pref_name": "2-BROMOBENZAMIDE", "inchikey": "NHNAEZDWNCRWRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)", "smiles": "NC(=O)c1c(Br)cccc1"}, {"compound_id": 3243256, "pref_name": "TRIPRENE", "inchikey": "YGBMMMOLNODPBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O2S/c1-7-21-17(19)14-16(3)11-8-10-15(2)12-9-13-18(4,5)20-6/h8,11,14-15H,7,9-10,12-13H2,1-6H3", "smiles": "CCSC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC"}, {"compound_id": 3223569, "pref_name": "2-ANTHRACENESULFONYL CHLORIDE, 1-AMINO-4-BROMO-9,10-DIHYDRO-9,10-DIOXO-", "inchikey": "QHVDMXMRCQFJNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7BrClNO4S/c15-8-5-9(22(16,20)21)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2", "smiles": "Nc1c2C(=O)c3ccccc3C(=O)c2c(Br)cc1S(=O)(=O)Cl"}, {"compound_id": 3460106, "pref_name": "1-(2-(4-BROMOPHENYL)-1H-IMIDAZOL-1-YL)-3-(2-METHOXYPHENYL)THIOUREA", "inchikey": "TYPPHJDXTIEUPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrN4OS/c1-23-15-5-3-2-4-14(15)20-17(24)21-22-11-10-19-16(22)12-6-8-13(18)9-7-12/h2-11H,1H3,(H2,20,21,24)", "smiles": "COc1ccccc1NC(=S)Nn2ccnc2c3ccc(Br)cc3"}, {"compound_id": 3436610, "pref_name": "N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(6-CHLORO-2-METHYLQUINOLINE-4-YL)HYDRAZINE", "inchikey": "OBNCDLMUQCIGSS-YTJKISDPSA-N", "inchi": "InChI=1S/C32H36ClN3O5/c1-18-5-11-26-20(3)29(38-30-32(26)25(18)13-14-31(4,39-30)40-41-32)37-23-9-6-21(7-10-23)17-34-36-28-15-19(2)35-27-12-8-22(33)16-24(27)28/h6-10,12,15-18,20,25-26,29-30H,5,11,13-14H2,1-4H3,(H,35,36)/b34-17+/t18-,20-,25+,26+,29+,30-,31-,32-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(\\C=N\\Nc4cc(C)nc5ccc(Cl)cc45)cc3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3198250, "pref_name": "FUMONISIN B4", "inchikey": "WYYKRDVIBOEORL-JLCKPESSSA-N", "inchi": "InChI=1S/C34H59NO13/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-27,32,36H,5-20,35H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,23-,24+,25+,26-,27-,32+/m0/s1", "smiles": "CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCCCC[C@@H]([C@H](C)N)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O"}, {"compound_id": 3260702, "pref_name": "2-METHYL-1-UNDECANOL", "inchikey": "FGZXHVORLPLICA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12-13H,3-11H2,1-2H3", "smiles": "CCCCCCCCCC(C)CO"}, {"compound_id": 3250471, "pref_name": "ACETAMIDE, OXIME", "inchikey": "AEXITZJSLGALNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2O/c1-2(3)4-5/h5H,1H3,(H2,3,4)", "smiles": "CC(=N)NO"}, {"compound_id": 3248198, "pref_name": "4-(3-HYDROXYBUTYN-1-YL)-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL", "inchikey": "PJYBCOAMCYWPHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3", "smiles": "OC(C#CC1=C(C)CC(O)CC1(C)C)C"}, {"compound_id": 3433350, "pref_name": "8-CL-2-PH-D-DIBOA", "inchikey": "RZLBNAANTOWJBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO3/c15-10-7-4-8-11-13(10)19-12(14(17)16(11)18)9-5-2-1-3-6-9/h1-8,12,18H", "smiles": "ON1C(=O)C(Oc2c(Cl)cccc12)c3ccccc3"}, {"compound_id": 3441869, "pref_name": "DIALLATE", "inchikey": "SPANOECCGNXGNR-UITAMQMPSA-N", "inchi": "InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5-", "smiles": "CC(C)N(C(C)C)C(=O)SC\\C(=C\\Cl)\\Cl"}, {"compound_id": 2131770, "pref_name": "SPK-843", "inchikey": "UJGVOBAKMNJQEV-SBUJTFOESA-N", "inchi": "InChI=1S/C67H103N5O19/c1-42-21-19-17-15-13-11-9-10-12-14-16-18-20-22-54(89-66-63(85)61(62(84)44(3)88-66)70-58(82)41-72(7)8)38-57-60(65(86)69-29-30-71(5)6)56(81)40-67(87,91-57)39-53(79)35-51(77)33-49(75)31-48(74)32-50(76)34-52(78)37-59(83)90-64(42)43(2)23-28-47(73)36-55(80)45-24-26-46(68-4)27-25-45/h9-22,24-27,42-44,47-49,51-54,56-57,60-64,66,68,73-75,77-79,81,84-85,87H,23,28-41H2,1-8H3,(H,69,86)(H,70,82)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t42?,43-,44+,47?,48+,49-,51-,52+,53-,54-,56-,57-,60+,61-,62+,63-,64?,66-,67+/m0/s1", "smiles": "CNc1ccc(C(=O)CC(O)CC[C@H](C)C2OC(=O)C[C@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN(C)C)[C@H](C[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](NC(=O)CN(C)C)[C@@H]4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2C)O3)cc1"}, {"compound_id": 2122902, "pref_name": "ALCLOMETASONE DIPROPIONATE", "inchikey": "DJHCCTTVDRAMEH-DUUJBDRPSA-N", "inchi": "InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1", "smiles": "CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl"}, {"compound_id": 3239784, "pref_name": "2,2,4-TRIMETHYL-1-OXA-4-AZA-2-SILACYCLOHEXANE", "inchikey": "GGPLWEZGITVTJX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15NOSi/c1-7-4-5-8-9(2,3)6-7/h4-6H2,1-3H3", "smiles": "O1CCN(C)C[Si]1(C)C"}, {"compound_id": 3254687, "pref_name": "ALLYL 3,3-DICHLORO-2,2,3-TRIFLUOROPROPIONATE", "inchikey": "YDSNWHBOQDVWSF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5Cl2F3O2/c1-2-3-13-4(12)5(9,10)6(7,8)11/h2H,1,3H2", "smiles": "O=C(OCC=C)C(F)(F)C(F)(Cl)Cl"}, {"compound_id": 3206155, "pref_name": "2-ETHYL-2-[[2-(HYDROXYMETHYL)BUTOXY]METHYL]PROPANE-1,3-DIOL", "inchikey": "JCEBUJBSXYPWSN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O4/c1-3-10(5-12)6-15-9-11(4-2,7-13)8-14/h10,12-14H,3-9H2,1-2H3", "smiles": "OCC(COCC(CO)(CO)CC)CC"}, {"compound_id": 3456716, "pref_name": "1,1,1-TRIFLUORO-3-(OCTADECYLTHIO)PROPAN-2-ONE", "inchikey": "XLVVHDWCWZZDHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H39F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20(25)21(22,23)24/h2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCSCC(=O)C(F)(F)F"}, {"compound_id": 3257595, "pref_name": "BENZENAMINE, N-ETHYL-4-METHYL-", "inchikey": "AASABFUMCBTXRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-3-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3", "smiles": "CCNc1ccc(C)cc1"}, {"compound_id": 3197141, "pref_name": "TP_9665", "inchikey": "QZKHHZJSGGXTOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8Cl4O4/c1-2-3-19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h2-3H2,1H3,(H,16,17)", "smiles": "CCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(O)=O"}, {"compound_id": 3436763, "pref_name": "4-(4-METHOXYPHENYL)-1-NITROSO-2-OXO-6-(THIOPHEN-2-YL)-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "QXYWLVXTCKVYOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N3O3S/c1-23-12-6-4-11(5-7-12)13-9-15(16-3-2-8-24-16)20(19-22)17(21)14(13)10-18/h2-9H,1H3", "smiles": "COc1ccc(cc1)C2=C(C#N)C(=O)N(N=O)C(=C2)c3cccs3"}, {"compound_id": 3225968, "pref_name": "C17 ALKYL AMIDOPROPYL AMINE OXIDE", "inchikey": "IZQRMWCVEFCDSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)22-19-17-20-23-25/h2-20,23H2,1H3,(H,22,24)", "smiles": "[O-][N+]([H])([H])CCCNC(CCCCCCCCCCCCCCCCC)=O"}, {"compound_id": 3208044, "pref_name": "2-(ETHYL(3-METHYLPHENYL)AMINO)ETHYL 4-(TRICHLOROMETHYL)BENZOATE", "inchikey": "AUUQESGZJHQNNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20Cl3NO2/c1-3-23(17-6-4-5-14(2)13-17)11-12-25-18(24)15-7-9-16(10-8-15)19(20,21)22/h4-10,13H,3,11-12H2,1-2H3", "smiles": "CCN(CCOC(=O)c1ccc(cc1)C(Cl)(Cl)Cl)c1cc(C)ccc1"}, {"compound_id": 3203150, "pref_name": "PHENANTHRO[4,5-BCD]THIOPHENE", "inchikey": "VFUBXBLVICASPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8S/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-12/h1-8H", "smiles": "s1c2cccc3c2c2c1cccc2cc3"}, {"compound_id": 3435705, "pref_name": "2-(3-(5H-DIBENZ[B,F]AZEPINE-5-YL)-3-OXOPROPYLAMINO)ACETIC ACID", "inchikey": "MBKDEUNMEWRDPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3/c22-18(11-12-20-13-19(23)24)21-16-7-3-1-5-14(16)9-10-15-6-2-4-8-17(15)21/h1-10,20H,11-13H2,(H,23,24)", "smiles": "OC(=O)CNCCC(=O)N1c2ccccc2C=Cc3ccccc13"}, {"compound_id": 3230900, "pref_name": "TETRASODIUM 5-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(1-SULPHONATO-2-NAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "CQYNHQJBIFPZPH-UHFFFAOYSA-J", "inchi": "InChI=1/C29H20ClN7O13S4.4Na/c30-27-33-28(31-16-6-8-17(9-7-16)51(39,40)41)35-29(34-27)32-21-13-18(52(42,43)44)11-15-12-22(53(45,46)47)24(25(38)23(15)21)37-36-20-10-5-14-3-1-2-4-19(14)26(20)54(48,49)50;;;;/h1-13,38H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,31,32,33,34,35);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=NC(Cl)=NC(=N2)NC3=CC(=CC4=CC(=C(N=NC=5C=CC=6C=CC=CC6C5S(=O)(=O)[O-])C(O)=C43)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3452949, "pref_name": "2-((1-(4-(4-(3-HYDROXYBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "ZHEWNRDZNSMORY-RJFRPWIZSA-N", "inchi": "InChI=1S/C22H19N5O3S/c1-13(25-26-22-24-20(29)12-31-22)16-6-8-17(9-7-16)27-14(2)23-19(21(27)30)11-15-4-3-5-18(28)10-15/h3-11,28H,12H2,1-2H3,(H,24,26,29)/b19-11-,25-13+", "smiles": "C\\C(=N/N=C\\1/NC(=O)CS1)\\c2ccc(cc2)N3C(=N\\C(=C/c4cccc(O)c4)\\C3=O)C"}, {"compound_id": 3260439, "pref_name": "(TETRAPROPENYL)SUCCINIC ANHYDRIDE", "inchikey": "WBRBLKRDTHYRRV-MDWZMJQESA-N", "inchi": "InChI=1S/C16H26O3/c1-10(2)6-11(3)7-12(4)8-13(5)14-9-15(17)19-16(14)18/h8,10-12,14H,6-7,9H2,1-5H3/b13-8+", "smiles": "CC(C)CC(C)CC(C)C=C(/C)C1CC(=O)OC1=O"}, {"compound_id": 3252531, "pref_name": "BIS[(3,4-EPOXYCYCLOHEXYL)METHYL] ADIPATE", "inchikey": "DJUWPHRCMMMSCV-UHFFFAOYNA-N", "inchi": "InChI=1S/C20H30O6/c21-19(23-11-13-5-7-15-17(9-13)25-15)3-1-2-4-20(22)24-12-14-6-8-16-18(10-14)26-16/h13-18H,1-12H2/t13-,14-,15+,16+,17-,18-/m0/s1", "smiles": "O=C(CCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1"}, {"compound_id": 3253617, "pref_name": "N-[5,8,13,14-TETRAHYDRO-5,8,14-TRIOXO-11-(TRIFLUOROMETHYL)NAPHTH[2,3-C]ACRIDIN-6-YL]BENZAMIDE", "inchikey": "JFNJYBPWYDSPLH-UHFFFAOYSA-N", "inchi": "InChI=1/C29H15F3N2O4/c30-29(31,32)15-10-11-18-20(12-15)33-24-19(25(18)35)13-21(34-28(38)14-6-2-1-3-7-14)22-23(24)27(37)17-9-5-4-8-16(17)26(22)36/h1-13H,(H,33,35)(H,34,38)", "smiles": "O=C(NC=1C=C2C(=O)C3=CC=C(C=C3NC2=C4C(=O)C=5C=CC=CC5C(=O)C14)C(F)(F)F)C=6C=CC=CC6"}, {"compound_id": 3244670, "pref_name": "BICYCLO[2.2.1]HEPTANE, 7,7-DIMETHYL-2-METHYLENE-", "inchikey": "XCPQUQHBVVXMRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3", "smiles": "CC1(C)C2CCC1C(=C)C2"}, {"compound_id": 3428955, "pref_name": "DIETHYL 2,5-BIS(2-METHYLAZIRIDIN-1-YL)-3,6-DIOXOCYCLOHEXA-1,4-DIENE-1,4-DIYLDICARBAMATE ", "inchikey": "DVLVSMSYUQZGPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N4O6/c1-5-27-17(25)19-11-13(21-7-9(21)3)16(24)12(20-18(26)28-6-2)14(15(11)23)22-8-10(22)4/h9-10H,5-8H2,1-4H3,(H,19,25)(H,20,26)", "smiles": "CCOC(=O)NC1=C(N2CC2C)C(=O)C(=C(N3CC3C)C1=O)NC(=O)OCC"}, {"compound_id": 3438277, "pref_name": "ETHYL 2-AMINO-5,6-DIHYDRO-4-(4-HYDROXYPHENYL)-5-OXO-4H-PYRANO[3,2-C]QUINOLINE-3-CARBOXYLATE", "inchikey": "UZJKOFMDKUXHAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N2O5/c1-2-27-21(26)17-15(11-7-9-12(24)10-8-11)16-18(28-19(17)22)13-5-3-4-6-14(13)23-20(16)25/h3-10,15,24H,2,22H2,1H3,(H,23,25)", "smiles": "CCOC(=O)C1=C(N)OC2=C(C1c3ccc(O)cc3)C(=O)Nc4ccccc24"}, {"compound_id": 3427432, "pref_name": "5-BUTYL-2-(2-PHENYL-2-PROPOXY-ETHYL)-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "BDNZRTTUCHGDRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H35N7O2/c1-3-5-15-29-34-38(22-28(40-20-4-2)25-11-7-6-8-12-25)31(39)37(29)21-23-16-18-24(19-17-23)26-13-9-10-14-27(26)30-32-35-36-33-30/h6-14,16-19,28H,3-5,15,20-22H2,1-2H3,(H,32,33,35,36)", "smiles": "CCCCC1=NN(CC(OCCC)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3258215, "pref_name": "7-CYCLOHEXADECEN-1-ONE", "inchikey": "CMFUATSDNFKABN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h2,4H,1,3,5-15H2", "smiles": "O=C1CCCCCCCCC=C/CCCCC1"}, {"compound_id": 3258514, "pref_name": "7H-DIBENZ[F,IJ]ISOQUINOLINE-4-SULFONIC ACID, 2-METHYL-7-OXO-", "inchikey": "YWVBEIADCVGBHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11NO4S/c1-9-8-13-10-4-2-3-5-11(10)17(19)12-6-7-14(23(20,21)22)16(18-9)15(12)13/h2-8H,1H3,(H,20,21,22)", "smiles": "Cc1nc2c(ccc3c2c(c1)c1c(cccc1)C3=O)S(=O)(=O)O"}, {"compound_id": 3438139, "pref_name": "(1,6-DIOXO-5-PHENYL-12-PYRROLIDINO-1,2,5,6,8,9,10,11,12,12A-DECAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPIN-3-YLMETHYLSULFANYL)ACETIC ACID", "inchikey": "LVVVUDPVAZWPCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N5O4S/c30-19(31)15-34-14-18-25-22-20(23(32)26-18)21-17(27-11-6-7-12-27)10-4-5-13-28(21)24(33)29(22)16-8-2-1-3-9-16/h1-3,8-9,17,21H,4-7,10-15H2,(H,30,31)(H,25,26,32)", "smiles": "OC(=O)CSCC1=NC2=C(C3C(CCCCN3C(=O)N2c4ccccc4)N5CCCC5)C(=O)N1"}, {"compound_id": 3214354, "pref_name": "PERFLUOROBUTANESULFONATE", "inchikey": "JGTNAGYHADQMCM-UHFFFAOYSA-M", "inchi": "InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)/p-1", "smiles": "[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3212223, "pref_name": "DL-ALPHA TOCOPHERYL NICOTINATE", "inchikey": "MSCCTZZBYHQMQJ-AZAGJHQNSA-N", "inchi": "InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(O1)c(C)c(C)c(OC(=O)c1cccnc1)c2C"}, {"compound_id": 3222817, "pref_name": "ISOPENTYL UNDEC-10-ENOATE", "inchikey": "DMSGZRWAESVGIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-16(17)18-14-13-15(2)3/h4,15H,1,5-14H2,2-3H3", "smiles": "CC(C)CCOC(=O)CCCCCCCCC=C"}, {"compound_id": 3201456, "pref_name": "TETRAHYDRO-5-(2-HYDROXYETHYL)-1,3-BIS(HYDROXYMETHYL)-1,3,5-TRIAZINE-2(1H)-THIONE", "inchikey": "ZGUKXHGPXOTTSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N3O3S/c11-2-1-8-3-9(5-12)7(14)10(4-8)6-13/h11-13H,1-6H2", "smiles": "OCCN1CN(CO)C(=S)N(CO)C1"}, {"compound_id": 3257787, "pref_name": "CYCLOPROPYL KETONE, OXIME", "inchikey": "AEVSLBGUEKOQEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO/c9-8-7(5-1-2-5)6-3-4-6/h5-6,9H,1-4H2", "smiles": "ON=C(C1CC1)C1CC1"}, {"compound_id": 3253294, "pref_name": "2-C-[(GALLOYLOXY)METHYL]-D-RIBOSE 5-GALLATE", "inchikey": "STINYPFJROKCKD-WIBUTAKZSA-N", "inchi": "InChI=1/C20H20O14/c21-6-20(32,7-34-19(31)9-3-12(24)16(28)13(25)4-9)17(29)14(26)5-33-18(30)8-1-10(22)15(27)11(23)2-8/h1-4,6,14,17,22-29,32H,5,7H2", "smiles": "O=CC(O)(COC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C(O)COC(=O)C2=CC(O)=C(O)C(O)=C2"}, {"compound_id": 3450809, "pref_name": "2-TRIDECYLOXY-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "UZUYGDFQADSGQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33O3PS/c1-2-3-4-5-6-7-8-9-10-11-14-17-21-24(25)22-18-19-15-12-13-16-20(19)23-24/h12-13,15-16H,2-11,14,17-18H2,1H3", "smiles": "CCCCCCCCCCCCCOP1(=S)OCc2ccccc2O1"}, {"compound_id": 3214879, "pref_name": "C14 ALCOHOL, 3 EO, 6 PO", "inchikey": "CAGAETZPOSWOSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H78O10/c1-8-9-10-11-12-13-14-15-16-17-18-19-21-42-27-33(2)44-29-35(4)46-31-37(6)48-32-38(7)47-30-36(5)45-28-34(3)43-26-25-41-24-23-40-22-20-39/h33-39H,8-32H2,1-7H3", "smiles": "CCCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 3211602, "pref_name": "ETHYL LACTATE", "inchikey": "LZCLXQDLBQLTDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)O"}, {"compound_id": 2126779, "pref_name": "FOSPROPOFOL", "inchikey": "QVNNONOFASOXQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)", "smiles": "CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O"}, {"compound_id": 3200543, "pref_name": "BIS[N-[2-(4-HYDRAZINOPHENYL)ETHYL]METHANESULPHONAMIDE] SULPHATE", "inchikey": "SLIXQXIILREMCB-UHFFFAOYSA-N", "inchi": "InChI=1/2C9H15N3O2S.H2O4S/c2*1-15(13,14)11-7-6-8-2-4-9(12-10)5-3-8;1-5(2,3)4/h2*2-5,11-12H,6-7,10H2,1H3;(H2,1,2,3,4)", "smiles": "O=S(=O)(O)O.O=S(=O)(NCCC1=CC=C(C=C1)NN)C.O=S(=O)(NCCC1=CC=C(C=C1)NN)C"}, {"compound_id": 3444076, "pref_name": "7ALPHA-3'-AMINO-PHENYL-6ALPHA,14ALPHA-ENDO-ETHENOTETRAHYDROTHEBAINE", "inchikey": "DYAQNGNYEWYVDT-QGUHJXFESA-N", "inchi": "InChI=1S/C27H30N2O3/c1-29-12-11-26-22-17-7-8-20(30-2)23(22)32-24(26)27(31-3)10-9-25(26,21(29)14-17)15-19(27)16-5-4-6-18(28)13-16/h4-10,13,19,21,24H,11-12,14-15,28H2,1-3H3/t19-,21-,24-,25-,26+,27-/m1/s1", "smiles": "COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@@]6(OC)C=C[C@@]35C[C@@H]6c7cccc(N)c7"}, {"compound_id": 2127367, "pref_name": "MILCICLIB MALEATE", "inchikey": "DGVCEXQFNYYRQI-BTJKTKAUSA-N", "inchi": "InChI=1S/C25H32N8O.C4H4O4/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33;5-3(6)1-2-4(7)8/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3443366, "pref_name": "2-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)-N-(5-4-METHOXYPHENYL-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "CMFMVGWAHWDFHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O4S2/c1-22-8-4-2-7(3-5-8)12-17-18-13(24-12)15-10(19)6-9-11(20)16-14(21)23-9/h2-5,9H,6H2,1H3,(H,15,18,19)(H,16,20,21)", "smiles": "COc1ccc(cc1)c2nnc(NC(=O)CC3SC(=O)NC3=O)s2"}, {"compound_id": 3255222, "pref_name": "TERT-BUTYL (S)-[2-[(2,5-DIOXO-1-PYRROLIDINYL)OXY]-2-OXO-1-[[4-(BENZYLOXY)PHENYL]METHYL]ETHYL]CARBAMATE", "inchikey": "GKLFTQJJYUFASW-FQEVSTJZSA-N", "inchi": "InChI=1/C25H28N2O7/c1-25(2,3)33-24(31)26-20(23(30)34-27-21(28)13-14-22(27)29)15-17-9-11-19(12-10-17)32-16-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,26,31)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)ON1C(=O)CCC1=O)CC2=CC=C(OCC=3C=CC=CC3)C=C2"}, {"compound_id": 3431609, "pref_name": "4-(4-((2-BROMOPHENYL)(HYDROXYIMINO)METHYL)PYRIMIDIN-2-YLAMINO)BENZONITRILE ", "inchikey": "RPDKVTATXVKQOB-ULJHMMPZSA-N", "inchi": "InChI=1S/C18H12BrN5O/c19-15-4-2-1-3-14(15)17(24-25)16-9-10-21-18(23-16)22-13-7-5-12(11-20)6-8-13/h1-10,25H,(H,21,22,23)/b24-17-", "smiles": "O\\N=C(/c1ccnc(Nc2ccc(cc2)C#N)n1)\\c3ccccc3Br"}, {"compound_id": 3435340, "pref_name": "N,N'-BIS(2,4-DICHLOROBENZYLIDENE)CYCLOHEXANE-1,2-DIAMINE", "inchikey": "LSYMNPLSWCWFAX-KOZSXFMUSA-N", "inchi": "InChI=1S/C20H18Cl4N2/c21-15-7-5-13(17(23)9-15)11-25-19-3-1-2-4-20(19)26-12-14-6-8-16(22)10-18(14)24/h5-12,19-20H,1-4H2/b25-11+,26-12+", "smiles": "Clc1ccc(\\C=N\\C2CCCCC2\\N=C\\c3ccc(Cl)cc3Cl)c(Cl)c1"}, {"compound_id": 3257386, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60-ICOSAOXADOHEXACONTANE-1,62-DIOL", "inchikey": "HZYUNBJZCPLWPR-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 3204547, "pref_name": "TRIFLOCIN", "inchikey": "NLBIKXOJCISNQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N2O2/c14-13(15,16)8-2-1-3-9(6-8)18-11-4-5-17-7-10(11)12(19)20/h1-7H,(H,17,18)(H,19,20)", "smiles": "OC(=O)c1cnccc1Nc2cccc(c2)C(F)(F)F"}, {"compound_id": 3202561, "pref_name": "N-(2-HYDROXYETHYL)-N-METHYL-PERFLUOROHEPTANESULFONAMIDE", "inchikey": "UIZUTEDYGNRNSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8F15NO3S/c1-26(2-3-27)30(28,29)10(24,25)8(19,20)6(15,16)4(11,12)5(13,14)7(17,18)9(21,22)23/h27H,2-3H2,1H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CO"}, {"compound_id": 3219422, "pref_name": "2-ETHYL-1-PROPYL-1,3-PROPANEDIYL BISMETHACRYLATE", "inchikey": "XCEMCGLOIBZVIY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O4/c1-7-9-14(20-16(18)12(5)6)13(8-2)10-19-15(17)11(3)4/h13-14H,3,5,7-10H2,1-2,4,6H3", "smiles": "O=C(OCC(CC)C(OC(=O)C(=C)C)CCC)C(=C)C"}, {"compound_id": 3236833, "pref_name": "ISOPENTENYL PYROPHOSPHATE", "inchikey": "NUHSROFQTUXZQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)", "smiles": "CC(=C)CCOP(=O)(O)OP(=O)(O)O"}, {"compound_id": 3443005, "pref_name": "METHYL 2-(2-(6-BROMO-4-METHYL-2-PROPYL-1H-BENZO[D]IMIDAZOL-1-YL)ETHOXY)-5-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)BENZOATE", "inchikey": "OQMNGYMSUWNTIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26BrN3O5S/c1-4-5-21-27-22-14(2)10-16(26)13-18(22)29(21)8-9-34-19-7-6-15(11-17(19)24(31)33-3)12-20-23(30)28-25(32)35-20/h6-7,10-11,13,20H,4-5,8-9,12H2,1-3H3,(H,28,30,32)", "smiles": "CCCc1nc2c(C)cc(Br)cc2n1CCOc3ccc(CC4SC(=O)NC4=O)cc3C(=O)OC"}, {"compound_id": 3229118, "pref_name": "PHENYL 3,3-DIPHENYLPROPIONATE", "inchikey": "POCUQRZLGDCGBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O2/c22-21(23-19-14-8-3-9-15-19)16-20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,20H,16H2", "smiles": "O=C(CC(c1ccccc1)c1ccccc1)Oc1ccccc1"}, {"compound_id": 3436860, "pref_name": "2-[(Z)-PHENYLMETHYLIDENE]-N,N-DIPROP-2-ENYLHYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "MBTFIHURWJSDKG-QINSGFPZSA-N", "inchi": "InChI=1S/C14H17N3S/c1-3-10-17(11-4-2)14(18)16-15-12-13-8-6-5-7-9-13/h3-9,12H,1-2,10-11H2,(H,16,18)/b15-12-", "smiles": "C=CCN(CC=C)C(=S)N\\N=C/c1ccccc1"}, {"compound_id": 3453682, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-1-(4-CHLOROPHENYL)ETHYL OXIME", "inchikey": "AMIOUJGAEXSKFD-JYPYDPOKSA-N", "inchi": "InChI=1S/C21H21ClN4O2/c1-15(16-8-10-18(22)11-9-16)28-24-14-17-6-4-5-7-19(17)20(25-27-3)21-23-12-13-26(21)2/h4-15H,1-3H3/b24-14+,25-20+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OC(C)c2ccc(Cl)cc2)\\c3nccn3C"}, {"compound_id": 3260309, "pref_name": "8-HYDROXYTETRADECAN-7-ONE", "inchikey": "PQESRTWBQJRGON-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-3-5-7-9-11-13(15)14(16)12-10-8-6-4-2/h13,15H,3-12H2,1-2H3", "smiles": "O=C(CCCCCC)C(O)CCCCCC"}, {"compound_id": 3261517, "pref_name": "DEHYDROACETIC ACID", "inchikey": "PGRHXDWITVMQBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3", "smiles": "CC(=O)C1C(=O)OC(C)=CC1=O"}, {"compound_id": 3231895, "pref_name": "N-[(4-BROMOPHENYL)METHYL]-N'-ETHYL-N'-METHYL-N-2-PYRIDYLETHYLENEDIAMINE MALEATE", "inchikey": "CVDWZZYMAPXHMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22BrN3/c1-3-20(2)12-13-21(17-6-4-5-11-19-17)14-15-7-9-16(18)10-8-15/h4-11H,3,12-14H2,1-2H3", "smiles": "CC[NH+](C)CCN(Cc1ccc(Br)cc1)c2ccccn2.OC(=O)C=C/C([O-])=O"}, {"compound_id": 3240511, "pref_name": "1-BROMO-2-BUTYNE", "inchikey": "LNNXOEHOXSYWLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5Br/c1-2-3-4-5/h4H2,1H3", "smiles": "CC#CCBr"}, {"compound_id": 3249424, "pref_name": "RANITIDINE MET 16 -620", "inchikey": "KXRYFXMAXOEVFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38ClN5O12S/c1-26-16(10-29(39)40)27-8-9-43-12-14-5-4-13(41-14)11-30(2,3,25)23-20(35)18(33)19(34)21(42-23)22(36)28-15(24(37)38)6-7-17(31)32/h4-5,10,15,18-21,23,26-27,33-35H,6-9,11-12H2,1-3H3,(H,28,36)(H,31,32)(H,37,38)", "smiles": "S(Cc1oc(CN(C2C(C(C(C(O2)C(NC(C(O)=O)CCC(O)=O)=O)O)O)O)(C)(Cl)C)cc1)CCNC(NC)=CN(=O)=O"}, {"compound_id": 3431453, "pref_name": "4-(4-BROMOPHENYL)-N-(2-CHLOROPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "FNUQLZPYHGPOSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrClN3O2/c1-10-15(17(24)22-14-5-3-2-4-13(14)20)16(23-18(25)21-10)11-6-8-12(19)9-7-11/h2-9,16H,1H3,(H,22,24)(H2,21,23,25)", "smiles": "CC1=C(C(NC(=O)N1)c2ccc(Br)cc2)C(=O)Nc3ccccc3Cl"}, {"compound_id": 3203727, "pref_name": "N-ACETYLHISTAMINE", "inchikey": "XJWPISBUKWZALE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)", "smiles": "O=C(NCCc1cncn1)C"}, {"compound_id": 3440049, "pref_name": "7-(4-CHLOROBENZYLOXY)-4,5-DIHYDROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "DXRKHSNDGIUWSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN4O/c17-13-4-1-11(2-5-13)10-22-14-6-7-15-12(9-14)3-8-16-18-19-20-21(15)16/h1-2,4-7,9H,3,8,10H2", "smiles": "Clc1ccc(COc2ccc3c(CCc4nnnn34)c2)cc1"}, {"compound_id": 3197441, "pref_name": "4-CHLORO-1,1-BIPHENYL-4-CARBALDEHYDE", "inchikey": "UXCMNUUPBMYDLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO/c14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11/h1-9H", "smiles": "Clc1ccc(cc1)c2ccc(C=O)cc2"}, {"compound_id": 3201202, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)-3-HYDROXY-", "inchikey": "QSDHDEWDUFYUCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O3/c22-16-8-11-4-2-1-3-10(11)7-13(16)17(23)19-12-5-6-14-15(9-12)21-18(24)20-14/h1-9,22H,(H,19,23)(H2,20,21,24)", "smiles": "Oc1cc2ccccc2cc1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1"}, {"compound_id": 3440840, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-[5-(4-ETHOXYPHENYL)-3,4-DIMETHYLTHIOPHEN-2-YL]-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "MNIBESFFNDKLME-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClFN3OS/c1-5-29-16-11-9-15(10-12-16)20-13(2)14(3)21(30-20)23-26-22(27-28(23)4)19-17(24)7-6-8-18(19)25/h6-12H,5H2,1-4H3", "smiles": "CCOc1ccc(cc1)c2sc(c(C)c2C)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3439522, "pref_name": "2-(5-(4-CHLOROPHENYL)-1H-1,2,4-TRIAZOL-3-YLTHIO)-N,N-DIETHYLETHANAMINE", "inchikey": "ZHEHVPQGXSHHMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19ClN4S/c1-3-19(4-2)9-10-20-14-16-13(17-18-14)11-5-7-12(15)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,16,17,18)", "smiles": "CCN(CC)CCSc1n[nH]c(n1)c2ccc(Cl)cc2"}, {"compound_id": 3239357, "pref_name": "O-NITROCUMENE", "inchikey": "BSMKYQUHXQAVKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-7H,1-2H3", "smiles": "CC(C)c1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3428484, "pref_name": "ISOLIQUIRITIGENIN", "inchikey": "DXDRHHKMWQZJHT-FPYGCLRLSA-N", "inchi": "InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2ccc(O)cc2O)cc1"}, {"compound_id": 3259381, "pref_name": "3-ETHOXY-4-METHYLVALERALDEHYDE", "inchikey": "BJRVNLMGJUBQLM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-4-10-8(5-6-9)7(2)3/h6-8H,4-5H2,1-3H3", "smiles": "O=CCC(OCC)C(C)C"}, {"compound_id": 3252739, "pref_name": "4-(BENZYLAMINO)-4-OXOISOCROTONIC ACID", "inchikey": "BHWGQIYJCMMSNM-SREVYHEPSA-N", "inchi": "InChI=1/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)", "smiles": "O=C(O)C=CC(=O)NCC=1C=CC=CC1"}, {"compound_id": 3450061, "pref_name": "KOKOSANOLIDE B", "inchikey": "YTLLFARRBQWIIR-ZLAXZVKKSA-N", "inchi": "InChI=1S/C30H48O3/c1-19-9-11-21-26(2,3)24(31)14-16-28(21,6)20(19)10-12-23-29(7)17-15-25(32)27(4,5)22(29)13-18-30(23,8)33/h9,20-23,33H,10-18H2,1-8H3/t20-,21-,22-,23+,28+,29-,30?/m0/s1", "smiles": "CC1=CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC[C@H]3C(C)(O)CC[C@H]4C(C)(C)C(=O)CC[C@]34C"}, {"compound_id": 3213230, "pref_name": "NAPHTH[2,1-D]OXAZOLE, 2-METHYL-", "inchikey": "JKYSRHYQAVELLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO/c1-8-13-11-7-6-9-4-2-3-5-10(9)12(11)14-8/h2-7H,1H3", "smiles": "Cc1nc2ccc3ccccc3c2o1"}, {"compound_id": 3437579, "pref_name": "5-((8-(4-TERT-BUTYLPHENYL)OCTYLAMINO)(4-(DIMETHYLAMINO)PHENYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "KJINCUXNCFYZBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H47N3O4/c1-32(2,3)25-17-15-24(16-18-25)14-12-10-8-9-11-13-23-34-29(28-30(37)39-33(4,5)40-31(28)38)35-26-19-21-27(22-20-26)36(6)7/h15-22,34-35H,8-14,23H2,1-7H3", "smiles": "CN(C)c1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)NCCCCCCCCc3ccc(cc3)C(C)(C)C)cc1"}, {"compound_id": 3433530, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(E)-KETOXIME N-O-METHYL ETHER", "inchikey": "AELHASQYTOGISV-BRBUPDJYSA-N", "inchi": "InChI=1S/C14H23NO/c1-11-7-6-10-14(3,4)13(11)9-8-12(2)15-16-5/h7-9,13H,6,10H2,1-5H3/b9-8+,15-12+", "smiles": "CO\\N=C(/C)\\C=C\\C1C(=CCCC1(C)C)C"}, {"compound_id": 3216144, "pref_name": "4-METHYLQUINOLIN-2-OL", "inchikey": "APLVPBUBDFWWAD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)", "smiles": "OC=1N=C2C=CC=CC2=C(C1)C"}, {"compound_id": 3234390, "pref_name": "3-[1,1'-BIPHENYL]-4-YL-1,2,3,4-TETRAHYDRO-1-NAPHTHOL", "inchikey": "YZWIKXHPIWMMIG-UHFFFAOYSA-N", "inchi": "InChI=1/C22H20O/c23-22-15-20(14-19-8-4-5-9-21(19)22)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,20,22-23H,14-15H2", "smiles": "OC1C=2C=CC=CC2CC(C=3C=CC(=CC3)C=4C=CC=CC4)C1"}, {"compound_id": 2122948, "pref_name": "AMIFOSTINE", "inchikey": "JKOQGQFVAUAYPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)", "smiles": "NCCCNCCSP(=O)(O)O"}, {"compound_id": 3226357, "pref_name": "PTESCULENTOSIDE", "inchikey": "WHTLSLQCKFRZNC-UKNDVWRISA-N", "inchi": "InChI=1S/C20H30O9/c1-9-5-20(29-17-15(26)14(25)13(24)11(8-22)28-17)6-10(7-21)12(23)16(20)18(2,27)19(9)3-4-19/h5,10-11,13-17,21-22,24-27H,3-4,6-8H2,1-2H3/t10-,11+,13+,14-,15+,16+,17-,18-,20-/m0/s1", "smiles": "CC1=C[C@@]2(C[C@H](C(=O)[C@@H]2[C@](C13CC3)(C)O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O"}, {"compound_id": 3452205, "pref_name": "1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-7-[4-{5-(2-OXO-2-PBROMOPHENYLETHYLTHIO)-1,3,4-THIADIAZOL-2-YL}PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "AHXXKCNXYFZACK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23BrFN5O4S2/c28-16-3-1-15(2-4-16)23(35)14-39-27-31-30-26(40-27)33-9-7-32(8-10-33)22-12-21-18(11-20(22)29)24(36)19(25(37)38)13-34(21)17-5-6-17/h1-4,11-13,17H,5-10,14H2,(H,37,38)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)c5nnc(SCC(=O)c6ccc(Br)cc6)s5)c(F)cc3C1=O"}, {"compound_id": 3231024, "pref_name": "SULFOXAFLOR METABOLITE (X11721061)", "inchikey": "JGVSFNXTWYOUFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8F3NO/c1-5(13)6-2-3-7(12-4-6)8(9,10)11/h2-5,13H,1H3", "smiles": "CC(C1=CN=C(C=C1)C(F)(F)F)O"}, {"compound_id": 3460059, "pref_name": "2-BENZYLIDENE-7-METHYL-5-(4-NITROPHENYL)-3-OXO-2,3-DIHYDRO-5H-THIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLICACID(4-FLUOROPHENYL)AMIDE", "inchikey": "TXCGUZTVMTZDJZ-PXLXIMEGSA-N", "inchi": "InChI=1S/C27H19FN4O4S/c1-16-23(25(33)30-20-11-9-19(28)10-12-20)24(18-7-13-21(14-8-18)32(35)36)31-26(34)22(37-27(31)29-16)15-17-5-3-2-4-6-17/h2-15,24H,1H3,(H,30,33)/b22-15+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccccc3)\\C2=O)c4ccc(cc4)[N+](=O)[O-])C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3242411, "pref_name": "VALERONITRILE", "inchikey": "RFFFKMOABOFIDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3", "smiles": "CCCCC#N"}, {"compound_id": 3457299, "pref_name": "3,5-DICHLORO-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "QWLGUYQKOPOXAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2N5O4S/c1-23-10-6-16-13(24-2)20-11(10)17-12(18-20)19-25(21,22)9-4-7(14)3-8(15)5-9/h3-6H,1-2H3,(H,18,19)", "smiles": "COc1cnc(OC)n2nc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)nc12"}, {"compound_id": 3195319, "pref_name": "4-BENZYL HYDROGEN N-((PHENYLMETHOXY)CARBONYL)-L-ASPARTATE", "inchikey": "VUKCNAATVIWRTF-INIZCTEOSA-N", "inchi": "InChI=1S/C19H19NO6/c21-17(25-12-14-7-3-1-4-8-14)11-16(18(22)23)20-19(24)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,22,23)/t16-/m0/s1", "smiles": "OC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1"}, {"compound_id": 3248262, "pref_name": "TRIS(1,3-DICHLORO-2-PROPYL) PHOSPHATE (TDCIPP)", "inchikey": "ASLWPAWFJZFCKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2", "smiles": "C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl"}, {"compound_id": 3239978, "pref_name": "1,3-DIOXOLANE, 2,4-DIMETHYL-2-(5,6,7,8-TETRAHYDRO-5,5,8,8-TETRAMETHYL-2-NAPHTHALENYL)-", "inchikey": "JEPWTUCYPWOCQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O2/c1-13-12-20-19(6,21-13)14-7-8-15-16(11-14)18(4,5)10-9-17(15,2)3/h7-8,11,13H,9-10,12H2,1-6H3/t13-,19+/m0/s1", "smiles": "CC1COC(O1)(C)c2ccc3c(c2)C(CCC3(C)C)(C)C"}, {"compound_id": 3207528, "pref_name": "5-(3P,4P,5P-TRIHYDROXYPHENYL)-GAMMA-VALEROLACTONE", "inchikey": "CZVAQLJEUUFQCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O5/c12-8-4-6(5-9(13)11(8)15)3-7-1-2-10(14)16-7/h4-5,7,12-13,15H,1-3H2", "smiles": "C1CC(=O)OC1Cc1cc(c(c(c1)O)O)O"}, {"compound_id": 3195230, "pref_name": "LEPTOMYCIN A", "inchikey": "QECBVZBMGUAZDL-DLWOFZAMSA-N", "inchi": "InChI=1S/C32H46O6/c1-20(16-22(3)12-14-28-24(5)13-15-30(35)38-28)10-9-11-21(2)17-25(6)31(36)27(8)32(37)26(7)18-23(4)19-29(33)34/h9,11-17,19-20,24-28,32,37H,10,18H2,1-8H3,(H,33,34)/b11-9+,14-12+,21-17+,22-16+,23-19+", "smiles": "CC1C=CC(=O)OC1/C=C/C(=C/C(C)C/C=C/C(=C/C(C)C(=O)C(C)C(C(C)C/C(=C/C(=O)O)/C)O)/C)/C"}, {"compound_id": 3123044, "pref_name": "KSQ-4279", "inchikey": "KCBWAFJCKVKYHO-UHFFFAOYSA-N", "inchi": 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"O=C(OCCC(SSC(=C(NC(=O)CC1=CN=C(N=C1N)C)C)CCOC(=O)CCC)=C(NC(=O)CC2=CN=C(N=C2N)C)C)CCC"}, {"compound_id": 3446048, "pref_name": "(S)-4-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(3-P-TOLYLUREIDO)BUTANAMIDE", "inchikey": "UGROMOFSWOIZRV-BMQFZULRSA-N", "inchi": "InChI=1S/C19H27N3O6/c1-10-5-7-11(8-6-10)21-18(24)22-12(9-13(20)23)14-15(25-4)16-17(26-14)28-19(2,3)27-16/h5-8,12,14-17H,9H2,1-4H3,(H2,20,23)(H2,21,22,24)/t12-,14+,15-,16+,17+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)NC(=O)Nc3ccc(C)cc3"}, {"compound_id": 3229640, "pref_name": "BUTYLTRIS[(2-ETHYL-1-OXOHEXYL)OXY]STANNANE", "inchikey": "GVKORIDPEBYOFR-UHFFFAOYSA-K", "inchi": "InChI=1/3C8H16O2.C4H9.Sn/c3*1-3-5-6-7(4-2)8(9)10;1-3-4-2;/h3*7H,3-6H2,1-2H3,(H,9,10);1,3-4H2,2H3;/q;;;;+3/p-3/rC28H54O6Sn/c1-8-15-19-23(12-5)26(29)32-35(22-18-11-4,33-27(30)24(13-6)20-16-9-2)34-28(31)25(14-7)21-17-10-3/h23-25H,8-22H2,1-7H3", "smiles": 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"pref_name": "5-(DIMETHYLAMINO)-2-(3-FLUOROPHENYL)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "ZGQFWIUBDSKGNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15FN2S2/c1-16(2)12-7-17-13(9-15,18-8-12)10-4-3-5-11(14)6-10/h3-6,12H,7-8H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2cccc(F)c2"}, {"compound_id": 3220781, "pref_name": "C10, 4 EO CARBOXYMETHYLATED ACID", "inchikey": "SVFQHWDADNHWLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-21-11-12-22-13-14-23-15-16-24-17-18(19)20/h2-17H2,1H3,(H,19,20)", "smiles": "O=C(O)COCCOCCOCCOCCCCCCCCCC"}, {"compound_id": 2124385, "pref_name": "ISOSORBIDE DINITRATE", "inchikey": "MOYKHGMNXAOIAT-JGWLITMVSA-N", "inchi": "InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1", "smiles": "O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]"}, {"compound_id": 3448715, "pref_name": "1-(3-METHOXYBENZYL)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "UGVHOGLCIXPIOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O/c1-19-12-6-4-5-11(9-12)10-18-14-8-3-2-7-13(14)17-15(18)16/h2-9H,10H2,1H3,(H2,16,17)", "smiles": "COc1cccc(Cn2c(N)nc3ccccc23)c1"}, {"compound_id": 3239228, "pref_name": "2,5-DIMETHYL-3-FUROIC ACID", "inchikey": "CNTHHNPBADVTRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)", "smiles": "Cc1cc(C(=O)O)c(C)o1"}, {"compound_id": 3254709, "pref_name": "1.3-DIHYDRO-5-MRTHYL-2H-BENZIMIDAZOLE-2-ONE OR 5-FORMYL-2,4-DIMETHYL-1H-PYRROLE-3-CARBONITRILE", "inchikey": "CTCHXZUMFHNSHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)", "smiles": "Cc1ccc2NC(=O)Nc2c1"}, {"compound_id": 3258649, "pref_name": "1-METHYL-5-CHLORO-4-NITROIMIDAZOLE", "inchikey": "OSJUNMSWBBOTQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3", "smiles": "Cn1cnc(c1Cl)[N+](=O)[O-]"}, {"compound_id": 2323625, "pref_name": "EVODENOSON", "inchikey": "SQJXTUJMBYVDBB-RQXXJAGISA-N", "inchi": "InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/t16-,17+,18-,22+/m0/s1", "smiles": "COC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@H](C(=O)NC5CC5)[C@@H](O)[C@H]4O)c3n2)CC1"}, {"compound_id": 3429605, "pref_name": "4-METHYL-2-(4-METHYLPIPERAZINYL)PYRIMIDO[4,5-B]BENZOTHIAZINE ", "inchikey": "HYPHGMNLWIKEMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N5S/c1-11-14-15(22-13-6-4-3-5-12(13)18-14)19-16(17-11)21-9-7-20(2)8-10-21/h3-6,18H,7-10H2,1-2H3", "smiles": "CN1CCN(CC1)c2nc(C)c3Nc4ccccc4Sc3n2"}, {"compound_id": 2133044, "pref_name": "AZD2066", "inchikey": "SXWHYTICXCLKDG-GFCCVEGCSA-N", "inchi": "InChI=1S/C19H16ClN5O2/c1-12(16-11-17(27-24-16)14-4-3-5-15(20)10-14)26-19-23-22-18(25(19)2)13-6-8-21-9-7-13/h3-12H,1-2H3/t12-/m1/s1", "smiles": "C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1cc(-c2cccc(Cl)c2)on1"}, {"compound_id": 3233059, "pref_name": "ZOLENZEPINE", "inchikey": "OBVFNDZOAJBXJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N6O2/c1-13-17-18(23(3)21-13)19(27)20-14-6-4-5-7-15(14)25(17)16(26)12-24-10-8-22(2)9-11-24/h4-7H,8-12H2,1-3H3,(H,20,27)", "smiles": "CN1CCN(CC1)CC(=O)N2c3ccccc3NC(=O)c4n(C)nc(C)c24"}, {"compound_id": 2125947, "pref_name": "BENSERAZIDE", "inchikey": "BNQDCRGUHNALGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)", "smiles": "NC(CO)C(=O)NNCc1ccc(O)c(O)c1O"}, {"compound_id": 3243742, "pref_name": "GITOROSIDE", "inchikey": "IQOYEMCASBGLJD-XQZIZVGLSA-N", "inchi": "InChI=1S/C29H44O8/c1-15-26(33)21(30)12-24(36-15)37-18-6-8-27(2)17(11-18)4-5-20-19(27)7-9-28(3)25(16-10-23(32)35-14-16)22(31)13-29(20,28)34/h10,15,17-22,24-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19+,20-,21+,22-,24+,25-,26-,27+,28-,29+/m1/s1", "smiles": "CC1OC(CC(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(O)CC32O)C2=CC(=O)OC2)C1"}, {"compound_id": 2125474, "pref_name": "TIROFIBAN HYDROCHLORIDE", "inchikey": "HWAAPJPFZPHHBC-FGJQBABTSA-N", "inchi": "InChI=1S/C22H36N2O5S.ClH.H2O/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18;;/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26);1H;1H2/t21-;;/m0../s1", "smiles": "CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O"}, {"compound_id": 3252967, "pref_name": "2-(3-TERT-BUTYL-4-HYDROXYPHENOXY)-N-[4-CHLORO-3-[[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]MYRISTAMIDE", "inchikey": "JQADLJKVUIDLRH-UHFFFAOYSA-N", "inchi": "InChI=1/C39H48Cl4N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-34(51-27-17-19-33(48)28(23-27)39(2,3)4)38(50)44-26-16-18-29(41)32(22-26)45-35-24-36(49)47(46-35)37-30(42)20-25(40)21-31(37)43/h16-23,34,48H,5-15,24H2,1-4H3,(H,44,50)(H,45,46)", "smiles": "O=C(NC1=CC=C(Cl)C(=C1)NC2=NN(C(=O)C2)C=3C(Cl)=CC(Cl)=CC3Cl)C(OC4=CC=C(O)C(=C4)C(C)(C)C)CCCCCCCCCCCC"}, {"compound_id": 3448062, "pref_name": "(3R,3AS,6AS,8R,9AS,9BS)-8,9A-DIHYDROXY-3-(HYDROXYMETHYL)-6,9-DIMETHYLENEDECAHYDROAZULENO[4,5-B]FURAN-2(9BH)-ONE", "inchikey": "NBHXZXBWCCUORN-QBOXMOKDSA-N", "inchi": "InChI=1S/C15H20O5/c1-7-3-4-9-10(6-16)14(18)20-13(9)15(19)8(2)12(17)5-11(7)15/h9-13,16-17,19H,1-6H2/t9-,10-,11-,12+,13-,15+/m0/s1", "smiles": "OC[C@H]1[C@@H]2CCC(=C)[C@@H]3C[C@@H](O)C(=C)[C@]3(O)[C@H]2OC1=O"}, {"compound_id": 3456691, "pref_name": "(Z)-1-(4-(6-(3,3-DIMETHYLOXIRAN-2-YL)-4-METHYLHEX-1-ENYL)PHENYL)-2,2,2-TRIFLUOROETHANONE", "inchikey": "UIQCFDKHZRQBKI-XQRVVYSFSA-N", "inchi": "InChI=1S/C19H23F3O2/c1-13(7-12-16-18(2,3)24-16)5-4-6-14-8-10-15(11-9-14)17(23)19(20,21)22/h4,6,8-11,13,16H,5,7,12H2,1-3H3/b6-4-", "smiles": "CC(CCC1OC1(C)C)C\\C=C/c2ccc(cc2)C(=O)C(F)(F)F"}, {"compound_id": 3257555, "pref_name": "ETHYL 3-AMINO-3-PHENYLPROPANOATE", "inchikey": "NUWRDXMXYDWUAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3", "smiles": "CCOC(=O)CC(N)c1ccccc1"}, {"compound_id": 3456742, "pref_name": "1-(3-BUTYL-3,4-DIHYDRO-2-(1H-IMIDAZOL-1-YL)QUINAZOLIN-4-YL)-PROPAN-2-ONE", "inchikey": "SHVJANVXBAGPIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4O/c1-3-4-10-22-17(12-14(2)23)15-7-5-6-8-16(15)20-18(22)21-11-9-19-13-21/h5-9,11,13,17H,3-4,10,12H2,1-2H3", "smiles": "CCCCN1C(CC(=O)C)c2ccccc2N=C1n3ccnc3"}, {"compound_id": 3447977, "pref_name": "4-CHLORO-N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)ANILINE", "inchikey": "LNCRDPFFQVVVJZ-JWGURIENSA-N", "inchi": "InChI=1S/C17H12ClF3N2S/c1-11-10-23(15-4-2-3-12(9-15)17(19,20)21)16(24-11)22-14-7-5-13(18)6-8-14/h2-10H,1H3/b22-16-", "smiles": "CC1=CN(\\C(=N\\c2ccc(Cl)cc2)\\S1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3254130, "pref_name": "DESMETHYLCITALOPRAM", "inchikey": "PTJADDMMFYXMMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3", "smiles": "CNCCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1"}, {"compound_id": 3215516, "pref_name": "618-809-8", "inchikey": "XVOKPNRYHDZDMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-2-14-9-6-12(10-14)13(11-14)15(16)7-4-3-5-8-15/h12-13,16H,2-11H2,1H3", "smiles": "CCC12CCC(C1)C(C2)C3(O)CCCCC3"}, {"compound_id": 3222281, "pref_name": "THIOBENCARB", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3", "smiles": "CCN(CC)C(=O)SCc1ccc(Cl)cc1"}, {"compound_id": 3440839, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-[5-(3-ETHOXYPHENYL)-3-METHYLTHIOPHEN-2-YL]-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "XFXNKKSEFYPSDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClFN3OS/c1-4-28-15-8-5-7-14(12-15)18-11-13(2)20(29-18)22-25-21(26-27(22)3)19-16(23)9-6-10-17(19)24/h5-12H,4H2,1-3H3", "smiles": "CCOc1cccc(c1)c2cc(C)c(s2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3245535, "pref_name": "FLUPAROXAN", "inchikey": "XSOUHEXVEOQRKJ-IUCAKERBSA-N", "inchi": "InChI=1S/C10H10FNO2/c11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7/h1-3,8-9,12H,4-5H2/t8-,9-/m0/s1", "smiles": "Fc1cccc2O[C@H]3CNC[C@@H]3Oc12"}, {"compound_id": 3434567, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-M-TOLYLETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "ZBKMTKVPUKBUGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25FN4O2S/c1-13(2)25-22(29)21(17-8-6-7-14(3)11-17)28(18-10-9-15(4)19(24)12-18)23(30)20-16(5)31-27-26-20/h6-13,21H,1-5H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3cccc(C)c3"}, {"compound_id": 3427109, "pref_name": "LUPEOL", "inchikey": "MQYXUWHLBZFQQO-QGTGJCAVSA-N", "inchi": "InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 3193170, "pref_name": "[NME-SER7]MC\u2010YR", "inchikey": "VCGGYPLSRQMFSB-SNPRYZSRSA-N", "inchi": "InChI=1S/C52H74N10O14/c1-28(24-29(2)41(76-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(66)59-38(50(72)73)21-22-42(65)62(6)40(27-63)49(71)56-32(5)46(68)60-39(25-34-16-18-35(64)19-17-34)48(70)61-43(51(74)75)31(4)45(67)58-37(47(69)57-36)14-11-23-55-52(53)54/h8-10,12-13,15-20,24,29-32,36-41,43,63-64H,11,14,21-23,25-27H2,1-7H3,(H,56,71)(H,57,69)(H,58,67)(H,59,66)(H,60,68)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,28-24+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,41-,43+/m0/s1", "smiles": "O=C(N(C)[C@@H](CO)C(N[C@@H](C1=O)C)=O)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3244633, "pref_name": "BENZOIC ACID, 4-BROMO-, METHYL ESTER", "inchikey": "CZNGTXVOZOWWKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3", "smiles": "COC(=O)c1ccc(Br)cc1"}, {"compound_id": 3457149, "pref_name": "N-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL)-3-CYANOBENZENESULFONAMIDE", "inchikey": "IFYWGSROACWJSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClF3N2O2S/c15-12-7-10(14(16,17)18)4-5-13(12)20-23(21,22)11-3-1-2-9(6-11)8-19/h1-7,20H", "smiles": "FC(F)(F)c1ccc(NS(=O)(=O)c2cccc(c2)C#N)c(Cl)c1"}, {"compound_id": 3203368, "pref_name": "N-[4-(BENZOYLAMINO)PHENYL]-4-[[5-[[[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO]CARBONYL]-2-METHOXYPHENYL]AZO]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "PWVSVPMRPDQSJD-UHFFFAOYSA-N", "inchi": "InChI=1/C39H27ClF3N5O5/c1-53-33-18-11-24(37(51)46-31-21-25(39(41,42)43)12-17-30(31)40)20-32(33)47-48-34-28-10-6-5-9-23(28)19-29(35(34)49)38(52)45-27-15-13-26(14-16-27)44-36(50)22-7-3-2-4-8-22/h2-21,49H,1H3,(H,44,50)(H,45,52)(H,46,51)", "smiles": "O=C(NC1=CC=C(C=C1)NC(=O)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4OC)C(=O)NC5=CC(=CC=C5Cl)C(F)(F)F)=C2O)C=6C=CC=CC6"}, {"compound_id": 3258559, "pref_name": "1,2,3,3A,4,5,6,8A-OCTAHYDRO-2-ISOPROPYLIDENE-4,8-DIMETHYLAZULENE", "inchikey": "UZBRCASTOVHNDC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24/c1-10(2)13-8-14-11(3)6-5-7-12(4)15(14)9-13/h6,12,14-15H,5,7-9H2,1-4H3", "smiles": "C1=C(C)C2CC(=C(C)C)CC2C(C)CC1"}, {"compound_id": 3245780, "pref_name": "DIZATRIFONE", "inchikey": "DMEHEIWCWDNUBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O3/c1-26-17-9-5-15(6-10-17)19-20(16-7-11-18(27-2)12-8-16)23-24(21(25)22-19)13-14-3-4-14/h5-12,14H,3-4,13H2,1-2H3", "smiles": "COc1ccc(cc1)C2=NN(CC3CC3)C(=O)N=C2c4ccc(OC)cc4"}, {"compound_id": 3245785, "pref_name": "4-METHYLINDAN-5-OL", "inchikey": "BVKUYBCYSJOQLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-7-9-4-2-3-8(9)5-6-10(7)11/h5-6,11H,2-4H2,1H3", "smiles": "Cc1c(O)ccc2c1CCC2"}, {"compound_id": 3459588, "pref_name": "1-{[(2,6-DICHLOROPHENYL)-3-(2-CHLOROQUINOLIN-3-YL)]METHYLENE}-1,3-DIHYDRO-INDOL-2-ONE", "inchikey": "NRDDJNPFKYJZMG-LGMDPLHJSA-N", "inchi": "InChI=1S/C24H13Cl3N2O/c25-18-8-5-9-19(26)22(18)29-21-11-4-2-7-16(21)17(24(29)30)13-15-12-14-6-1-3-10-20(14)28-23(15)27/h1-13H/b17-13-", "smiles": "Clc1cccc(Cl)c1N2C(=O)\\C(=C/c3cc4ccccc4nc3Cl)\\c5ccccc25"}, {"compound_id": 3228756, "pref_name": "PERFLUORO-1,2-DIMETHYLCYCLOHEXANE", "inchikey": "GHBZJUJZNRLHBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F16/c9-1(7(19,20)21)2(10,8(22,23)24)4(13,14)6(17,18)5(15,16)3(1,11)12", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)F"}, {"compound_id": 3209140, "pref_name": "2-METHYL-5-PHENYLPYRIDINE", "inchikey": "JXNAIOCJWBJGFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N/c1-10-7-8-12(9-13-10)11-5-3-2-4-6-11/h2-9H,1H3", "smiles": "Cc1ccc(cn1)c1ccccc1"}, {"compound_id": 3209086, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-BIS[[4-(PENTYLOXY)PHENYL]AMINO]-", "inchikey": "LZAWOWSBLQZKOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H38N2O4/c1-3-5-7-23-41-27-19-15-25(16-20-27)37-31-13-9-11-29-33(31)35(39)30-12-10-14-32(34(30)36(29)40)38-26-17-21-28(22-18-26)42-24-8-6-4-2/h9-22,37-38H,3-8,23-24H2,1-2H3", "smiles": "CCCCCOc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(OCCCCC)cc4)c2C3=O)cc1"}, {"compound_id": 3244578, "pref_name": "DIETHYL ALPHA-KETOGLUTARATE", "inchikey": "NGRAIMFUWGFAEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h3-6H2,1-2H3", "smiles": "CCOC(=O)CCC(=O)C(=O)OCC"}, {"compound_id": 3228028, "pref_name": "4-HYDROXYQUINOLINE", "inchikey": "PMZDQRJGMBOQBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)", "smiles": "O=c1cc[nH]c2c1cccc2"}, {"compound_id": 3204590, "pref_name": "SILVER ION (1+)", "inchikey": "FOIXSVOLVBLSDH-UHFFFAOYSA-N", "inchi": "InChI=1S/Ag/q+1", "smiles": "[Ag+]"}, {"compound_id": 3455358, "pref_name": "2-CHLORO-N-(CYCLOHEXYLIDENE(PHENYL)METHYL)-N-(2-METHOXYETHYL)ACETAMIDE", "inchikey": "XUEOCMBFEOXJAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClNO2/c1-22-13-12-20(17(21)14-19)18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-14H2,1H3", "smiles": "COCCN(C(=O)CCl)C(=C1CCCCC1)c2ccccc2"}, {"compound_id": 3222676, "pref_name": "4-[(6-AMINO-1-HYDROXY-3-SULPHO-2-NAPHTHYL)AZO]-3-HYDROXY-7-NITRONAPHTHALENE-1-SULPHONIC ACID", "inchikey": "SFBLUULLOPIYCB-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14N4O10S2/c21-10-1-3-12-9(5-10)6-17(36(32,33)34)19(20(12)26)23-22-18-13-4-2-11(24(27)28)7-14(13)16(8-15(18)25)35(29,30)31/h1-8,25-26H,21H2,(H,29,30,31)(H,32,33,34)", "smiles": "O=[N+]([O-])C1=CC=C2C(N=NC=3C(O)=C4C=CC(N)=CC4=CC3S(=O)(=O)O)=C(O)C=C(C2=C1)S(=O)(=O)O"}, {"compound_id": 3204953, "pref_name": "MYRISTAMIDE MIPA", "inchikey": "WGBIOGHOLKYEAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18-15-16(2)19/h16,19H,3-15H2,1-2H3,(H,18,20)", "smiles": "CCCCCCCCCCCCCC(=O)NCC(C)O"}, {"compound_id": 3240769, "pref_name": "5-[(6,7,8-TRIMETHOXYQUINAZOLIN-4-YL)AMINO]PENTYL NITRATE, MALEATE", "inchikey": "XEMQGFBCRICHHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4O6/c1-23-12-9-11-13(15(25-3)14(12)24-2)18-10-19-16(11)17-7-5-4-6-8-26-20(21)22/h9-10H,4-8H2,1-3H3,(H,17,18,19)", "smiles": "COc1cc2c(NCCCCCO[N+]([O-])=O)ncnc2c(OC)c1OC.OC(=O)C=C/C(O)=O"}, {"compound_id": 3242102, "pref_name": "N-BENZOYLIMIDAZOLE", "inchikey": "JEGIFBGJZPYMJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O/c13-10(12-7-6-11-8-12)9-4-2-1-3-5-9/h1-8H", "smiles": "O=C(n1ccnc1)c1ccccc1"}, {"compound_id": 3212081, "pref_name": "POTASSIUM HEXADECYLBENZENESULPHONATE", "inchikey": "SVMNBAVEQLDZNO-UHFFFAOYSA-M", "inchi": "InChI=1/C22H38O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22(21)26(23,24)25;/h16-17,19-20H,2-15,18H2,1H3,(H,23,24,25);/q;+1/p-1", "smiles": "[K+].O=S(=O)([O-])C=1C=CC=CC1CCCCCCCCCCCCCCCC"}, {"compound_id": 3456860, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)-6-ISOPROPOXYBENZOIC ACID", "inchikey": "XLAOANJPJHAFBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O5S/c1-9(2)23-10-6-5-7-11(14(10)15(19)20)24-16-17-12(21-3)8-13(18-16)22-4/h5-9H,1-4H3,(H,19,20)", "smiles": "COc1cc(OC)nc(Sc2cccc(OC(C)C)c2C(=O)O)n1"}, {"compound_id": 3236502, "pref_name": "DISODIUM 5-(BENZOYLAMINO)-3-[[2-(2-CYCLOHEXYLPHENOXY)PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "KQTYMFGDOQCFRT-UHFFFAOYSA-L", "inchi": "InChI=1/C35H31N3O9S2.2Na/c39-34-32-24(19-25(48(41,42)43)21-28(32)36-35(40)23-13-5-2-6-14-23)20-31(49(44,45)46)33(34)38-37-27-16-8-10-18-30(27)47-29-17-9-7-15-26(29)22-11-3-1-4-12-22;;/h2,5-10,13-22,39H,1,3-4,11-12H2,(H,36,40)(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC=CC3OC=4C=CC=CC4C5CCCCC5)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=CC=CC6"}, {"compound_id": 3435536, "pref_name": "CIS-PERFLUOROBENZYL 2-(3-(2-CHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)ACETATE", "inchikey": "CPFMDEXFPXGBNE-BKIAHZASSA-N", "inchi": "InChI=1S/C16H14ClF5O2/c1-16(2)8(3-4-17)9(16)5-10(23)24-6-7-11(18)13(20)15(22)14(21)12(7)19/h3-4,8-9H,5-6H2,1-2H3/b4-3+/t8-,9+/m1/s1", "smiles": "CC1(C)[C@@H](CC(=O)OCc2c(F)c(F)c(F)c(F)c2F)[C@H]1\\C=C\\Cl"}, {"compound_id": 3430580, "pref_name": "2-STYRYL-3-(5-P-TOLYL-1,3,4-THIADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "HRWKJCFGUAVDHY-DTQAZKPQSA-N", "inchi": "InChI=1S/C25H18N4OS/c1-17-11-14-19(15-12-17)23-27-28-25(31-23)29-22(16-13-18-7-3-2-4-8-18)26-21-10-6-5-9-20(21)24(29)30/h2-16H,1H3/b16-13+", "smiles": "Cc1ccc(cc1)c2nnc(s2)N3C(=Nc4ccccc4C3=O)\\C=C\\c5ccccc5"}, {"compound_id": 3432995, "pref_name": "TYLOPHORINE TARTARIC ACID SALT", "inchikey": "UGHSIAIGQKLZPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO4.C4H6O6/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;5-1(3(7)8)2(6)4(9)10/h9-12,14H,5-8,13H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(C(O)C(=O)O)C(=O)O"}, {"compound_id": 3457963, "pref_name": "2-(3-(4-(BENZO[D]THIAZOL-2-YL)PIPERAZIN-1-YL)PROPYLTHIO)-5-(4-TERT-BUTOXYPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "ZGZBICLFPRAOKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N5O2S2/c1-26(2,3)33-20-11-9-19(10-12-20)23-28-29-25(32-23)34-18-6-13-30-14-16-31(17-15-30)24-27-21-7-4-5-8-22(21)35-24/h4-5,7-12H,6,13-18H2,1-3H3", "smiles": "CC(C)(C)Oc1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4nc5ccccc5s4)nn2"}, {"compound_id": 3233190, "pref_name": "1-((4-(3-CHLOROPHENYL)-4-PIPERIDYL)CARBONYL)PYRROLIDINE", "inchikey": "CNLLZFMYHPQEGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN2O/c17-14-5-3-4-13(12-14)16(6-8-18-9-7-16)15(20)19-10-1-2-11-19/h3-5,12,18H,1-2,6-11H2", "smiles": "Clc1cc(ccc1)C1(CCNCC1)C(=O)N1CCCC1"}, {"compound_id": 3247026, "pref_name": "ISO C13 ALKYL PHOSPHATE ESTERS, 1 EO", "inchikey": "TVAYLTLIEOVOHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33O5P/c1-15(2)11-9-7-5-3-4-6-8-10-12-19-13-14-20-21(16,17)18/h15H,3-14H2,1-2H3,(H2,16,17,18)", "smiles": "OP(OCCOCCCCCCCCCCC(C)C)(O)=O"}, {"compound_id": 3215193, "pref_name": "3-(3-TERT-BUTYLPHENYL)-2-METHYLPROPANAL", "inchikey": "GLZRHVTZLDNUQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-11(10-15)8-12-6-5-7-13(9-12)14(2,3)4/h5-7,9-11H,8H2,1-4H3", "smiles": "CC(Cc1cccc(c1)C(C)(C)C)C=O"}, {"compound_id": 3451616, "pref_name": "4-METHYL-[2-(BENZOYL-HYDRAZINYL)]-1,3-SELENAZOLE", "inchikey": "PZAMWWXYZIUVCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3OSe/c1-8-7-16-11(12-8)14-13-10(15)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,14)(H,13,15)", "smiles": "CC1=C[Se]C(=N1)NNC(=O)c2ccccc2"}, {"compound_id": 3447290, "pref_name": "(+)-FENCHONE", "inchikey": "LHXDLQBQYFFVNW-MHPPCMCBSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7?,10-/m0/s1", "smiles": "C[C@]12CCC(C1)C(C)(C)C2=O"}, {"compound_id": 3214681, "pref_name": "1-(1,3-DIPHENYLBUTYL)-4-ETHYLBENZENE", "inchikey": "VCESGYYDVUQCQF-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-3-20-14-16-23(17-15-20)24(22-12-8-5-9-13-22)18-19(2)21-10-6-4-7-11-21/h4-17,19,24H,3,18H2,1-2H3", "smiles": "C=1C=CC(=CC1)C(C2=CC=C(C=C2)CC)CC(C=3C=CC=CC3)C"}, {"compound_id": 3224889, "pref_name": "EDATREXATE", "inchikey": "FSIRXIHZBIXHKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)", "smiles": "CCC(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O"}, {"compound_id": 3434320, "pref_name": "(Z)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(2-(5-CHLOROFURAN-2-YL)-1-NITROVINYL)-1,4,5,6-TETRAHYDROPYRIMIDINE HYDROCHLORIC ACID SALT", "inchikey": "VJKSTKKOKXQMOT-MGAWDJABSA-N", "inchi": "InChI=1S/C16H14Cl2N4O3.ClH/c17-14-4-2-11(9-20-14)10-21-7-1-6-19-16(21)13(22(23)24)8-12-3-5-15(18)25-12;/h2-5,8-9H,1,6-7,10H2;1H/b13-8-;", "smiles": "Cl.[O-][N+](=O)\\C(=C/c1oc(Cl)cc1)\\C2=NCCCN2Cc3ccc(Cl)nc3"}, {"compound_id": 3241495, "pref_name": "3,20-DIOXOPREGN-4-EN-21-YL 3-PHENYLPROPANOATE", "inchikey": "WPQKMAWYKDSBAX-UHFFFAOYSA-N", "inchi": "InChI=1/C30H38O4/c1-29-16-14-22(31)18-21(29)9-10-23-24-11-12-26(30(24,2)17-15-25(23)29)27(32)19-34-28(33)13-8-20-6-4-3-5-7-20/h3-7,18,23-26H,8-17,19H2,1-2H3", "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COC(=O)CCc4ccccc4)CCC5=CC(=O)CC[C@]35C"}, {"compound_id": 3197379, "pref_name": "TETRAFLUOROOXIRANE", "inchikey": "LOUICXNAWQPGSU-UHFFFAOYSA-N", "inchi": "InChI=1/C2F4O/c3-1(4)2(5,6)7-1", "smiles": "FC1(F)OC1(F)F"}, {"compound_id": 3260896, "pref_name": "(Z)-N-CYCLOHEXYL-N-9-OCTADECENYLGLYCINE", "inchikey": "LJPSUPSSSBNCHG-MDZDMXLPSA-N", "inchi": "InChI=1S/C26H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24-26(28)29)25-21-18-17-19-22-25/h9-10,25H,2-8,11-24H2,1H3,(H,28,29)/b10-9+", "smiles": "CCCCCCCC/C=C/CCCCCCCCN(CC(O)=O)C1CCCCC1"}, {"compound_id": 3217640, "pref_name": "5-HYDROXYDROSPIRENONE", "inchikey": "RQANBDIXNMIXPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O4/c1-21-6-3-12(25)11-23(21,27)16-9-13(16)19-15(21)4-7-22(2)20(19)14-10-17(14)24(22)8-5-18(26)28-24/h13-17,19-20,27H,3-11H2,1-2H3", "smiles": "CC12CCC3C(C4CC4C4(O)CC(=O)CCC34C)C1C1CC1C21CCC(=O)O1"}, {"compound_id": 3428169, "pref_name": "2-METHOXY-5-[(Z)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-PYRIDINE ", "inchikey": "REZHIXXMNKFVFQ-WAYWQWQTSA-N", "inchi": "InChI=1S/C17H19NO4/c1-19-14-9-13(10-15(20-2)17(14)22-4)6-5-12-7-8-16(21-3)18-11-12/h5-11H,1-4H3/b6-5-", "smiles": "COc1ccc(\\C=C/c2cc(OC)c(OC)c(OC)c2)cn1"}, {"compound_id": 3260732, "pref_name": "2-METHYL-1-(4-METHYL-3-CYCLOHEXEN-1-YL)PENT-1-EN-3-OL", "inchikey": "XZSMHQUHZREMCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-4-13(14)11(3)9-12-7-5-10(2)6-8-12/h5,9,12-14H,4,6-8H2,1-3H3", "smiles": "OC(C(=CC1CC=C(C)CC1)C)CC"}, {"compound_id": 3248757, "pref_name": "(S)-N,N-DIBUTYL-5-OXOPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "NDGMGZDZOXTYQZ-NSHDSACASA-N", "inchi": "InChI=1S/C13H24N2O2/c1-3-5-9-15(10-6-4-2)13(17)11-7-8-12(16)14-11/h11H,3-10H2,1-2H3,(H,14,16)/t11-/m0/s1", "smiles": "CCCCN(CCCC)C(=O)C1CCC(=O)N1"}, {"compound_id": 3228417, "pref_name": "SBB058033", "inchikey": "PSDQOOQJPHTEIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3/c20-11-19-14-21(12-17-7-3-1-4-8-17)16-22(15-19)13-18-9-5-2-6-10-18/h1-10,19H,12-16H2", "smiles": "C1C(CN(CN1CC2=CC=CC=C2)CC3=CC=CC=C3)C#N"}, {"compound_id": 3442849, "pref_name": "N-(4-(4-(3-(5,7-DIOXO-1,4-DIAZEPAN-6-YL)PROPYL)PIPERAZIN-1-YLSULFONYL)PHENYL)ACETAMIDE", "inchikey": "KDZNDFCKJFGDDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N5O5S/c1-15(26)23-16-4-6-17(7-5-16)31(29,30)25-13-11-24(12-14-25)10-2-3-18-19(27)21-8-9-22-20(18)28/h4-7,18H,2-3,8-14H2,1H3,(H,21,27)(H,22,28)(H,23,26)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CCCC3C(=O)NCCNC3=O)CC2"}, {"compound_id": 3430321, "pref_name": "N-ISOBUTYL-2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "BNTGOEPCMBIMOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18F3N3O2S/c1-10(2)9-20-14-8-13(16(17,18)19)21-15(22-14)11-4-6-12(7-5-11)25(3,23)24/h4-8,10H,9H2,1-3H3,(H,20,21,22)", "smiles": "CC(C)CNc1cc(nc(n1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F"}, {"compound_id": 3240299, "pref_name": "N-ETHYL-2-NITRO-N-PHENYLBENZENESULPHONAMIDE", "inchikey": "NPJNXMOLTGZEHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O4S/c1-2-15(12-8-4-3-5-9-12)21(19,20)14-11-7-6-10-13(14)16(17)18/h3-11H,2H2,1H3", "smiles": "CCN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]"}, {"compound_id": 3456053, "pref_name": "O-4-ALLYL-2-METHOXYPHENYL O,O-DIMETHYL PHOSPHOROTHIOATE", "inchikey": "LQMFKTABFMOAHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17O4PS/c1-5-6-10-7-8-11(12(9-10)13-2)16-17(18,14-3)15-4/h5,7-9H,1,6H2,2-4H3", "smiles": "COc1cc(CC=C)ccc1OP(=S)(OC)OC"}, {"compound_id": 3232578, "pref_name": "ETHYLENE BIS(DIBROMOACETATE)", "inchikey": "ACQRIFFFFMCDGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Br4O4/c7-3(8)5(11)13-1-2-14-6(12)4(9)10/h3-4H,1-2H2", "smiles": "BrC(Br)C(=O)OCCOC(=O)C(Br)Br"}, {"compound_id": 3242484, "pref_name": "4-(3-ETHYL-5-METHYLCYCLOHEXYL)-2-BUTENAL", "inchikey": "LRYSDMSJOLOIPW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-3-12-8-11(2)9-13(10-12)6-4-5-7-14/h4-5,7,11-13H,3,6,8-10H2,1-2H3", "smiles": "O=CC=CCC1CC(C)CC(CC)C1"}, {"compound_id": 3206646, "pref_name": "PHENOL, 3-METHYL(1-METHYLETHYL)-", "inchikey": "AZXBHGKSTNMAMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)10-8(3)5-4-6-9(10)11/h4-7,11H,1-3H3", "smiles": "CC(C)c1c(O)cccc1C"}, {"compound_id": 3204137, "pref_name": "2-AMINO-1-METHYL-6-PHENYLIMIDAZO [4,5-B]PYRIDINE", "inchikey": "UQVKZNNCIHJZLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)", "smiles": "Cn1c2cc(cnc2[nH]c1=N)-c1ccccc1"}, {"compound_id": 3226441, "pref_name": "2-(HYDROXYMETHOXY)ETHANOL", "inchikey": "ONSWVOSXVUHESJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O3/c4-1-2-6-3-5/h4-5H,1-3H2", "smiles": "OCCOCO"}, {"compound_id": 3252718, "pref_name": "3-(((2-(METHYLAMINO)-2-OXOETHYL)AMINO)CARBONYL)-5-NITROBENZOIC ACID", "inchikey": "UIOBXDKWRKEHET-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O6/c1-12-9(15)5-13-10(16)6-2-7(11(17)18)4-8(3-6)14(19)20/h2-4H,5H2,1H3,(H,12,15)(H,13,16)(H,17,18)", "smiles": "CNC(=O)CNC(=O)c1cc(cc(c1)C(=O)O)[N+](=O)[O-]"}, {"compound_id": 3237895, "pref_name": "SULFUR FLUORIDE (SF6)", "inchikey": "SFZCNBIFKDRMGX-UHFFFAOYSA-N", "inchi": "InChI=1S/F6S/c1-7(2,3,4,5)6", "smiles": "FS(F)(F)(F)(F)F"}, {"compound_id": 3440168, "pref_name": "DIISOPROPYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "LYTSRJJCEBWKNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O4/c1-8(2)25-17(23)12-10(5)22-11(6)13(18(24)26-9(3)4)14(12)15-16(19)21-7-20-15/h7-9,14,22H,1-6H3,(H,20,21)", "smiles": "CC(C)OC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OC(C)C)C"}, {"compound_id": 3221683, "pref_name": "4-(AMINOMETHYL)-7-METHOXYCOUMARIN", "inchikey": "JTWMBPZRYBLNNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO3/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5H,6,12H2,1H3", "smiles": "COc1ccc2c(cc(=O)oc2c1)CN"}, {"compound_id": 3251382, "pref_name": "2-METHYLCYCLOHEXANE-1,3-DIONE", "inchikey": "VSGJHHIAMHUZKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3", "smiles": "CC1C(=O)CCCC1=O"}, {"compound_id": 3436135, "pref_name": "1-(4-BROMOPHENYL)-3-(2,4-DIFLUOROPHENYL)PROPANE-1,3-DIONE", "inchikey": "UUYUFNBVOGOAHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrF2O2/c16-10-3-1-9(2-4-10)14(19)8-15(20)12-6-5-11(17)7-13(12)18/h1-7H,8H2", "smiles": "Fc1ccc(C(=O)CC(=O)c2ccc(Br)cc2)c(F)c1"}, {"compound_id": 3429478, "pref_name": "(S)-2-(5-(3-(3,4-DIMETHYLPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "GROGUFGGYGJDAZ-SFHVURJKSA-N", "inchi": "InChI=1S/C22H26O4/c1-15-4-7-19(12-16(15)2)25-10-3-11-26-20-8-9-21-17(13-20)5-6-18(21)14-22(23)24/h4,7-9,12-13,18H,3,5-6,10-11,14H2,1-2H3,(H,23,24)/t18-/m0/s1", "smiles": "Cc1ccc(OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)cc1C"}, {"compound_id": 3235703, "pref_name": "4'-HYDROXY-5,6,7,8-TETRAMETHOXYFLAVONE", "inchikey": "IECRXMSGDFIOEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O7/c1-22-15-14-12(21)9-13(10-5-7-11(20)8-6-10)26-16(14)18(24-3)19(25-4)17(15)23-2/h5-9,20H,1-4H3", "smiles": "COc1c2c(=O)cc(c3ccc(cc3)O)oc2c(c(c1OC)OC)OC"}, {"compound_id": 3252520, "pref_name": "IOBUTOIC ACID", "inchikey": "AWPDPEBRIXSCQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16I3NO5/c16-9-8-10(17)14(24-5-1-2-11(20)21)13(18)12(9)15(22)19-3-6-23-7-4-19/h8H,1-7H2,(H,20,21)", "smiles": "OC(=O)CCCOc1c(I)cc(I)c(c1I)C(=O)N2CCOCC2"}, {"compound_id": 3451927, "pref_name": "(2E)-N-BENZYL-3-(1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL)ACRYLAMIDE", "inchikey": "PLSFHBIHMMKCEP-VAWYXSNFSA-N", "inchi": "InChI=1S/C24H20N4O/c29-23(26-17-19-7-3-1-4-8-19)12-11-21-18-28(22-9-5-2-6-10-22)27-24(21)20-13-15-25-16-14-20/h1-16,18H,17H2,(H,26,29)/b12-11+", "smiles": "O=C(NCc1ccccc1)\\C=C\\c2cn(nc2c3ccncc3)c4ccccc4"}, {"compound_id": 3445680, "pref_name": "COCSULINE METHIODIDE", "inchikey": "CVEAUIFWNNWFNP-WMXJXTQLSA-N", "inchi": "InChI=1S/C35H34N2O5.CH3I/c1-36-12-10-22-17-30-31-19-25(22)26(36)15-21-6-9-28(38)29(16-21)40-24-7-4-20(5-8-24)14-27-33-23(11-13-37(27)2)18-32(39-3)34(41-30)35(33)42-31;1-2/h4-9,16-19,26-27,38H,10-15H2,1-3H3;1H3/t26-,27-;/m0./s1", "smiles": "CI.COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@@H]6N(C)CCc7cc8Oc1c(Oc8cc67)c23)ccc5O)cc4"}, {"compound_id": 3251349, "pref_name": "4,5,6-TRIAMINOPYRIMIDINE", "inchikey": "MPNBXFXEMHPGTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N5/c5-2-3(6)8-1-9-4(2)7/h1H,5H2,(H4,6,7,8,9)", "smiles": "OS(=O)(=O)O.Nc1ncnc(N)c1N"}, {"compound_id": 3244665, "pref_name": "DIETHYLENE GLYCOL DIMETHYL ETHER", "inchikey": "SBZXBUIDTXKZTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3", "smiles": "COCCOCCOC"}, {"compound_id": 2321475, "pref_name": "SULOCTIDIL", "inchikey": "BFCDFTHTSVTWOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3", "smiles": "CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1"}, {"compound_id": 3261315, "pref_name": "ETHYL T-BUTYL ETHER", "inchikey": "NUMQCACRALPSHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3", "smiles": "CCOC(C)(C)C"}, {"compound_id": 3219331, "pref_name": "2-[(2,3-EPOXYPROPOXY)METHYL]TETRAHYDROFURAN", "inchikey": "BTBGDFGJZOTWNA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c1-2-7(10-3-1)4-9-5-8-6-11-8/h7-8H,1-6H2", "smiles": "O(CC1OC1)CC2OCCC2"}, {"compound_id": 3250209, "pref_name": "3-PYRIDINECARBONITRILE, 2-AMINO-5-[(2-CHLORO-6-CYANO-4-NITROPHENYL)AZO]-6-[[3-(4-HYDROXYBUTOXY)PROPYL]AMINO]-4-METHYL-", "inchikey": "XESUQLJISQTRDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClN8O4/c1-13-16(12-24)20(25)27-21(26-5-4-8-34-7-3-2-6-31)18(13)28-29-19-14(11-23)9-15(30(32)33)10-17(19)22/h9-10,31H,2-8H2,1H3,(H3,25,26,27)/b29-28+", "smiles": "Cc1c(C#N)c(N)nc(NCCCOCCCCO)c1N=Nc1c(Cl)cc(cc1C#N)[N+](=O)[O-]"}, {"compound_id": 3247010, "pref_name": "METHYL 3-AMINOBUT-2-ENOATE", "inchikey": "XKORCTIIRYKLLG-ONEGZZNKSA-N", "inchi": "InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3+", "smiles": "COC(=O)C=C(/C)N"}, {"compound_id": 3212942, "pref_name": "BIS(2-ETHYLHEXYL) DIPEROXYCARBONATE", "inchikey": "MONDOAXQDOCXQW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34O5/c1-5-9-11-15(7-3)13-19-21-17(18)22-20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3", "smiles": "O=C(OOCC(CC)CCCC)OOCC(CC)CCCC"}, {"compound_id": 3227974, "pref_name": "SEC-BUTYLUREA", "inchikey": "CBRSBDUOPJQVMP-UHFFFAOYNA-N", "inchi": "InChI=1S/C5H12N2O/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)/t4-/m0/s1", "smiles": "CCC(C)NC(=O)N"}, {"compound_id": 3202942, "pref_name": "(13ALPHA)-3-METHOXY-ESTRA-1,3,5(10)-TRIENE-17ALPHA-OL", "inchikey": "ULAADVBNYHGIBP-UJWQCDCRSA-N", "inchi": "InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16-,17+,18-,19-/m1/s1", "smiles": "C[C@@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@H]2O)OC"}, {"compound_id": 3200379, "pref_name": "2,3-DIHYDRO-1,4-BENZODIOXIN-2-METHYLAMINE", "inchikey": "JHNURUNMNRSGRO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2", "smiles": "O1C=2C=CC=CC2OC(C1)CN"}, {"compound_id": 3219770, "pref_name": "4-METHYLHEXANOIC ACID", "inchikey": "DIVCBWJKVSFZKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)", "smiles": "O=C(O)CCC(C)CC"}, {"compound_id": 3200699, "pref_name": "PERFLUOROMETHOXY PERFLUOROPENTANE SULFONIC ACID", "inchikey": "IDFITEZJWGYLAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HF13O4S/c7-1(8,3(11,12)5(15,16)24(20,21)22)2(9,10)4(13,14)23-6(17,18)19/h(H,20,21,22)", "smiles": "FC(OC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3208705, "pref_name": "5,6-DIMETHYL-8-NITROQUINOLINE", "inchikey": "XFLPCFACRGFFQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O2/c1-7-6-10(13(14)15)11-9(8(7)2)4-3-5-12-11/h3-6H,1-2H3", "smiles": "Cc1c(C)c2cccnc2c(c1)[N+](=O)[O-]"}, {"compound_id": 3235138, "pref_name": "4-METHYLUMBELLIFERONE", "inchikey": "HSHNITRMYYLLCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3", "smiles": "Cc1cc(=O)oc2c1ccc(c2)O"}, {"compound_id": 3221455, "pref_name": "DISODIUM 2-[3-[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]-1-ETHYLTRIAZEN-2-YL]-5-SULPHONATOBENZOATE", "inchikey": "HXJKKEBSNOQLML-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClF3N3O5S/c1-2-23(14-6-4-10(29(26,27)28)8-11(14)15(24)25)22-21-13-7-9(16(18,19)20)3-5-12(13)17/h3-8H,2H2,1H3,(H,24,25)(H,26,27,28)", "smiles": "[Na+].CCN(N=Nc1cc(ccc1Cl)C(F)(F)F)c2ccc(cc2C(O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3260028, "pref_name": "LOXOPROFEN", "inchikey": "YMBXTVYHTMGZDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)", "smiles": "CC(C(O)=O)c1ccc(CC2CCCC2=O)cc1"}, {"compound_id": 3433371, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL N-(3-METHYLPHENYL)CARBAMATE", "inchikey": "PVXXZEUPFXXYOL-PJNUFORHSA-N", "inchi": "InChI=1S/C42H57NO9/c1-8-25(3)37-28(6)17-18-41(52-37)22-33-21-32(51-41)16-15-27(5)36(50-40(46)43-31-14-9-11-24(2)19-31)26(4)12-10-13-30-23-48-38-35(44)29(7)20-34(39(45)49-33)42(30,38)47/h9-15,19-20,25-26,28,32-38,44,47H,8,16-18,21-23H2,1-7H3,(H,43,46)/b12-10+,27-15+,30-13+/t25?,26-,28-,32+,33-,34-,35+,36-,37+,38+,41+,42+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)Nc4cccc(C)c4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3217789, "pref_name": "2-ETHYLHEXYL ISOTRIDECYL PHTHALATE", "inchikey": "JLZDOEXOFXXVSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H48O4/c1-5-7-19-25(6-2)23-33-29(31)27-21-16-15-20-26(27)28(30)32-22-17-13-11-9-8-10-12-14-18-24(3)4/h15-16,20-21,24-25H,5-14,17-19,22-23H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)c1ccccc1C(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3252715, "pref_name": "N,N'-DIETHYLOXAMIDE", "inchikey": "FFYAVOJIYAAUNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O2/c1-3-7-5(9)6(10)8-4-2/h3-4H2,1-2H3,(H,7,9)(H,8,10)", "smiles": "CCNC(=O)C(=O)NCC"}, {"compound_id": 3446312, "pref_name": "(R)-1,3-DIBENZYL-6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "HTMFHQBHGWWOAH-LXRLAABLSA-N", "inchi": "InChI=1S/C32H34N2O6/c1-32(2)39-29-28(37-21-24-16-10-5-11-17-24)27(38-30(29)40-32)25-18-26(35)34(20-23-14-8-4-9-15-23)31(36)33(25)19-22-12-6-3-7-13-22/h3-17,25,27-30H,18-21H2,1-2H3/t25-,27-,28+,29-,30-/m1/s1", "smiles": "CC1(C)O[C@H]2O[C@@H]([C@H](OCc3ccccc3)[C@H]2O1)[C@H]4CC(=O)N(Cc5ccccc5)C(=O)N4Cc6ccccc6"}, {"compound_id": 3256690, "pref_name": "N-(BENZYLOXYCARBONYL)-L-METHIONINE", "inchikey": "FPKHNNQXKZMOJJ-NSHDSACASA-N", "inchi": "InChI=1/C13H17NO4S/c1-19-8-7-11(12(15)16)14-13(17)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCSC"}, {"compound_id": 3222423, "pref_name": "CYCLOHEXYL(CYCLOHEXYLPHENYL)BENZENE", "inchikey": "NGOVHLJGWXFORJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30/c1-3-11-19(12-4-1)21-15-7-9-17-23(21)24-18-10-8-16-22(24)20-13-5-2-6-14-20/h7-10,15-20H,1-6,11-14H2", "smiles": "C1CCC(CC1)c1c(cccc1)c1c(cccc1)C1CCCCC1"}, {"compound_id": 3200739, "pref_name": "4,5-DIHYDRO-1-(4-NITROPHENYL)-5-OXO-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "VIISNFKYOKHEAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N3O5/c14-9-5-8(10(15)16)11-12(9)6-1-3-7(4-2-6)13(17)18/h1-4H,5H2,(H,15,16)", "smiles": "OC(=O)C1=NN(C(=O)C1)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3193328, "pref_name": "ETHYLALUMINIUM DICHLORIDE", "inchikey": "UAIZDWNSWGTKFZ-UHFFFAOYSA-L", "inchi": "InChI=1/C2H5.Al.2ClH/c1-2;;;/h1H2,2H3;;2*1H/q;+2;;/p-2/rC2H5AlCl2/c1-2-3(4)5/h2H2,1H3", "smiles": "CC[Al](Cl)Cl"}, {"compound_id": 3430564, "pref_name": "SPIROXAMINE", "inchikey": "PUYXTUJWRLOUCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3", "smiles": "CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1"}, {"compound_id": 2321867, "pref_name": "MOXALACTAM", "inchikey": "JWCSIUVGFCSJCK-CAVRMKNVSA-N", "inchi": "InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1", "smiles": "CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21"}, {"compound_id": 2319019, "pref_name": "THIOUREA, N-(5-BROMO-2-PYRIDINYL)-N'-(2-(2-CHLORO-3-ETHOXY-6-FLUOROPHENYL)ETHYL)-", "inchikey": "DTHZUSMREBJMBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16BrClFN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)", "smiles": "CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl"}, {"compound_id": 3438146, "pref_name": "5-PHENYL-12-(PYRROLIDIN-1-YL)-3-[(PYRROLIDIN-1-YL)METHYL]-1,2,5,6,8,9,10,11,12,12A-DECAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPINE-1,6-DIONE", "inchikey": "IKLFANFGMGCMLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34N6O2/c33-25-22-23-20(30-15-8-9-16-30)12-4-5-17-31(23)26(34)32(19-10-2-1-3-11-19)24(22)27-21(28-25)18-29-13-6-7-14-29/h1-3,10-11,20,23H,4-9,12-18H2,(H,27,28,33)", "smiles": "O=C1NC(=NC2=C1C3C(CCCCN3C(=O)N2c4ccccc4)N5CCCC5)CN6CCCC6"}, {"compound_id": 3451112, "pref_name": "(E)-2-(2-(PYRIDIN-4-YL)VINYL)-4H-DCHROMEN-4-ONE", "inchikey": "HJGVWLCARJFWJR-AATRIKPKSA-N", "inchi": "InChI=1S/C16H11NO2/c18-15-11-13(6-5-12-7-9-17-10-8-12)19-16-4-2-1-3-14(15)16/h1-11H/b6-5+", "smiles": "O=C1C=C(Oc2ccccc12)\\C=C\\c3ccncc3"}, {"compound_id": 3225749, "pref_name": "2-[(2,3-EPOXYPROPOXY)METHYL]-2-(HYDROXYMETHYL)PROPANE-1,3-DIOL", "inchikey": "SRTFSXUQGZSYIO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O5/c9-3-8(4-10,5-11)6-12-1-7-2-13-7/h7,9-11H,1-6H2", "smiles": "OCC(CO)(CO)COCC1OC1"}, {"compound_id": 3245965, "pref_name": "HMMM TP245", "inchikey": "JOCMJNZFQXOCOZ-UHFFFAOYSA-N", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(CO))N"}, {"compound_id": 3238677, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, 1,2-ETHANEDIYL ESTER", "inchikey": "SORHAFXJCOXOIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O8/c11-7(12)1-3-9(15)17-5-6-18-10(16)4-2-8(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)/b3-1-,4-2-", "smiles": "OC(=O)/C=CC(=O)OCCOC(=O)/C=CC(=O)O"}, {"compound_id": 3216599, "pref_name": "N-NONYL-N-(3-PHENYLPROPYL)NONAN-1-AMINE", "inchikey": "QRPJVBJSYABLLL-UHFFFAOYSA-N", "smiles": "CCCCCCCCCN(CCCCCCCCC)CCCC1=CC=CC=C1"}, {"compound_id": 3441780, "pref_name": "O,O,O',O'-TETRAETHYL S,S'-HEXANE-1,6-DIYL DIPHOSPHOROTHIOATE", "inchikey": "VUEPZCBFZYCVMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H32O6P2S2/c1-5-17-21(15,18-6-2)23-13-11-9-10-12-14-24-22(16,19-7-3)20-8-4/h5-14H2,1-4H3", "smiles": "CCOP(=O)(OCC)SCCCCCCSP(=O)(OCC)OCC"}, {"compound_id": 3227542, "pref_name": "THIHEXINOL METHYLBROMIDE", "inchikey": "VROKFRFJNZCFMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26NOS2/c1-19(2,3)15-10-8-14(9-11-15)18(20,16-6-4-12-21-16)17-7-5-13-22-17/h4-7,12-15,20H,8-11H2,1-3H3/q+1", "smiles": "[Br-].C[N+](C)(C)C1CCC(CC1)C(O)(c2sccc2)c3sccc3"}, {"compound_id": 2126298, "pref_name": "COCAETHYLENE", "inchikey": "NMPOSNRHZIWLLL-SSHXOBKSSA-N", "inchi": "InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13?,14?,15-,16+/m0/s1", "smiles": "CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C"}, {"compound_id": 3201083, "pref_name": "TIFEMOXONE", "inchikey": "NIPRGEWHJUTVQK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO2S/c15-11-12-7-6-10(14-11)8-13-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,15)", "smiles": "S=C1OC(COC=2C=CC=CC2)CCN1"}, {"compound_id": 3441691, "pref_name": "11-HYDROXY-12-METHOXYABIETATRIENE", "inchikey": "NCQBQRRNDYBXHO-KKSFZXQISA-N", "inchi": "InChI=1S/C21H32O2/c1-13(2)15-12-14-8-9-16-20(3,4)10-7-11-21(16,5)17(14)18(22)19(15)23-6/h12-13,16,22H,7-11H2,1-6H3/t16-,21-/m0/s1", "smiles": "COc1c(O)c2c(CC[C@H]3C(C)(C)CCC[C@]23C)cc1C(C)C"}, {"compound_id": 3434964, "pref_name": "2-[(4-CHLOROPHENOXY)ACETOXY](FURAN-2-YL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "ZCCJDYVLRMGINO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClO7P/c1-18(2)11-24-27(21,25-12-18)17(15-4-3-9-22-15)26-16(20)10-23-14-7-5-13(19)6-8-14/h3-9,17H,10-12H2,1-2H3", "smiles": "CC1(C)COP(=O)(OC1)C(OC(=O)COc2ccc(Cl)cc2)c3occc3"}, {"compound_id": 3257898, "pref_name": "1-[(1-METHYLETHYL)AMINO]-4-[(4-METHYLPHENYL)AMINO]ANTHRAQUINONE", "inchikey": "NCZARQFBEZFMSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H22N2O2/c1-14(2)25-19-12-13-20(26-16-10-8-15(3)9-11-16)22-21(19)23(27)17-6-4-5-7-18(17)24(22)28/h4-14,25-26H,1-3H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(C=C4)C)C13)NC(C)C"}, {"compound_id": 3254510, "pref_name": "2-METHOXYNAPHTHALENE-1-CARBONYL CHLORIDE", "inchikey": "SXPBNKRSGVLWJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO2/c1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-7H,1H3", "smiles": "COc1c(C(=O)Cl)c2c(cccc2)cc1"}, {"compound_id": 3196422, "pref_name": "OCTADECANAMIDE, N,N'-[CARBONYLBIS[(2-HYDROXYETHYL)IMINO]-2,1-ETHANEDIYL]BIS-", "inchikey": "JZXFFWLVPZYRKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H90N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)46-35-37-48(39-41-50)45(54)49(40-42-51)38-36-47-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-42H2,1-2H3,(H,46,52)(H,47,53)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCN(CCO)C(=O)N(CCO)CCNC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3205984, "pref_name": "PHENETHYL ANTHRANILATE", "inchikey": "PXWNBAGCFUDYBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2", "smiles": "Nc1ccccc1C(=O)OCCc2ccccc2"}, {"compound_id": 3202696, "pref_name": "4-FLUOROPHENYL 2-HYDROXY-4-(OCTOXY)PHENYL KETONE", "inchikey": "LHIZUAMWFQUYCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25FO3/c1-2-3-4-5-6-7-14-25-18-12-13-19(20(23)15-18)21(24)16-8-10-17(22)11-9-16/h8-13,15,23H,2-7,14H2,1H3", "smiles": "CCCCCCCCOc1ccc(c(O)c1)C(=O)c2ccc(F)cc2"}, {"compound_id": 3258043, "pref_name": "8-HYDROXY-DELTA(9)-TETRAHYDROCANNABINOL (OH-THC)", "inchikey": "INKUWBOHCFHXTJ-BRWVUGGUSA-N", "inchi": "InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15-,16-,17-/m1/s1", "smiles": "Oc2cc(cc1OC([C@@H]3C[C@@H](O)/C(=C[C@H]3c12)C)(C)C)CCCCC"}, {"compound_id": 3249873, "pref_name": "BENZYLSULFAMIDE", "inchikey": "ZHKXBELKPQXYEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2S/c14-12-6-8-13(9-7-12)18(16,17)15-10-11-4-2-1-3-5-11/h1-9,15H,10,14H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCc1ccccc1"}, {"compound_id": 3442922, "pref_name": "(E)-3-AMINO-8-(3-(4-CARBAMIMIDOYLPHENYL)TRIAZ-2-ENYL)-5-ETHYL-6-PHENYLPHENANTHRIDINIUM", "inchikey": "YGSCJFFWBAJOOK-UHFFFAOYSA-O", "inchi": "InChI=1S/C28H25N7/c1-2-35-26-16-20(29)10-14-24(26)23-15-13-22(17-25(23)27(35)18-6-4-3-5-7-18)33-34-32-21-11-8-19(9-12-21)28(30)31/h3-17,29H,2H2,1H3,(H4,30,31,32,33)/p+1", "smiles": "CC[n+]1c(c2ccccc2)c3cc(NN=Nc4ccc(cc4)C(=N)N)ccc3c5ccc(N)cc15"}, {"compound_id": 3232530, "pref_name": "1-(PYRIDIN-2-YL)CYCLOHEXYL ACETATE", "inchikey": "OBWWYNFWJUGTMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO2/c1-11(15)16-13(8-4-2-5-9-13)12-7-3-6-10-14-12/h3,6-7,10H,2,4-5,8-9H2,1H3", "smiles": "CC(=O)OC1(CCCCC1)c1ncccc1"}, {"compound_id": 3230259, "pref_name": "BENZOIC ACID, 4-HEPTYL-, METHYL ESTER", "inchikey": "VSXNZWYZIJDUSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17-2/h9-12H,3-8H2,1-2H3", "smiles": "CCCCCCCc1ccc(cc1)C(=O)OC"}, {"compound_id": 3207719, "pref_name": "PROPAN-2-YL BENZOATE", "inchikey": "FEXQDZTYJVXMOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3", "smiles": "CC(C)OC(=O)c1ccccc1"}, {"compound_id": 2321342, "pref_name": "PACLITAXEL DOCOSAHEXAENOIC ACID", "inchikey": "LRCZQSDQZJBHAF-PUBGEWHCSA-N", "inchi": "InChI=1S/C69H81NO15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35-42-55(74)83-59(57(49-36-29-26-30-37-49)70-63(76)50-38-31-27-32-39-50)65(78)82-52-44-69(79)62(84-64(77)51-40-33-28-34-41-51)60-67(7,53(73)43-54-68(60,45-80-54)85-48(4)72)61(75)58(81-47(3)71)56(46(52)2)66(69,5)6/h9-10,12-13,15-16,18-19,21-22,24-34,36-41,52-54,57-60,62,73,79H,8,11,14,17,20,23,35,42-45H2,1-7H3,(H,70,76)/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-/t52-,53-,54+,57-,58+,59+,60-,62-,67+,68-,69+/m0/s1", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 2127748, "pref_name": "PERHEXILINE", "inchikey": "CYXKNKQEMFBLER-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2", "smiles": "C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1"}, {"compound_id": 3239995, "pref_name": "2-FLUORO-4-(TRIFLUOROMETHYL)BENZALDEHYDE", "inchikey": "KFEHNXLFIGPWNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F4O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-4H", "smiles": "Fc1cc(ccc1C=O)C(F)(F)F"}, {"compound_id": 3250842, "pref_name": "2,2',3,3',4,5',6,6'-OCTABROMOBIPHENYL", "inchikey": "SKGYJIOAIRCMIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br8/c13-4-1-3(8(16)12(20)11(4)19)7-9(17)5(14)2-6(15)10(7)18/h1-2H", "smiles": "BrC1=CC(=C(Br)C(Br)=C1Br)C1=C(Br)C(Br)=CC(Br)=C1Br"}, {"compound_id": 3228110, "pref_name": "1,3-PROPANEDIAMINE, N-[3-(OCTADECYLOXY)PROPYL]-", "inchikey": "IIGPZNTWBXMEFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-24-19-22-26-21-18-20-25/h26H,2-25H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOCCCNCCCN"}, {"compound_id": 3460698, "pref_name": "2-{4-[4-(2,5-DIMETHYLTHIAZOL-4-YL)PHENETHYL]PIPERAZIN-1-YL}-3-CHLOROQUINOXALINE", "inchikey": "LDTGAYUAOHSQLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClN5S/c1-17-23(27-18(2)32-17)20-9-7-19(8-10-20)11-12-30-13-15-31(16-14-30)25-24(26)28-21-5-3-4-6-22(21)29-25/h3-10H,11-16H2,1-2H3", "smiles": "Cc1nc(c(C)s1)c2ccc(CCN3CCN(CC3)c4nc5ccccc5nc4Cl)cc2"}, {"compound_id": 3211120, "pref_name": "2-FLUOROPHENYL ISOCYANATE", "inchikey": "VZNCSZQPNIEEMN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4FNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H", "smiles": "O=C=NC=1C=CC=CC1F"}, {"compound_id": 3243375, "pref_name": "8-(DIMETHOXYMETHYL)OCTAHYDRO-1,1-DIMETHYLNAPHTHALENE", "inchikey": "WQSMSAAHJPKBGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O2/c1-15(2)10-6-8-11-7-5-9-12(13(11)15)14(16-3)17-4/h12,14H,5-10H2,1-4H3", "smiles": "COC(OC)C1CCCC2=C1C(C)(C)CCC2"}, {"compound_id": 3206027, "pref_name": "UNDECANAL", "inchikey": "KMPQYAYAQWNLME-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3", "smiles": "CCCCCCCCCCC=O"}, {"compound_id": 3446210, "pref_name": "2-AMINO-N-(2-FLUOROPHENYL)BENZAMIDE", "inchikey": "RNOQBUILIAQHOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11FN2O/c14-10-6-2-4-8-12(10)16-13(17)9-5-1-3-7-11(9)15/h1-8H,15H2,(H,16,17)", "smiles": "Nc1ccccc1C(=O)Nc2ccccc2F"}, {"compound_id": 3253831, "pref_name": "3-METHYLHEXANE-2,5-DIONE", "inchikey": "NLLILAUVOOREKR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-5(7(3)9)4-6(2)8/h5H,4H2,1-3H3", "smiles": "O=C(C)CC(C(=O)C)C"}, {"compound_id": 3241594, "pref_name": "ETHYL 2-CYANO-3-(1H-INDOL-3-YL)ACRYLATE", "inchikey": "XDRLIASMKGKPDX-YFHOEESVSA-N", "inchi": "InChI=1/C14H12N2O2/c1-2-18-14(17)10(8-15)7-11-9-16-13-6-4-3-5-12(11)13/h3-7,9,16H,2H2,1H3", "smiles": "N#CC(=CC1=CNC=2C=CC=CC12)C(=O)OCC"}, {"compound_id": 3209025, "pref_name": "CIS-TETRAHYDROPENTALENE-2,5(1H,3H)-DIONE", "inchikey": "HAFQHNGZPQYKFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c9-7-1-5-2-8(10)4-6(5)3-7/h5-6H,1-4H2/t5-,6-", "smiles": "O=C1CC2CC(=O)CC2C1"}, {"compound_id": 3245474, "pref_name": "ETHYL HYDROXYMETHOXYCINNAMATE", "inchikey": "YHXACRRSCRZOIX-BQYQJAHWSA-N", "inchi": "InChI=1/C12H14O4/c1-2-15-12(14)8-7-10-5-3-4-6-11(10)16-9-13/h3-8,13H,2,9H2,1H3", "smiles": "O=C(OCC)C=CC=1C=CC=CC1OCO"}, {"compound_id": 3242849, "pref_name": "2-[[5-(METHOXYCARBONYL)-3-(4-SULPHONATOBUTYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]-1-METHYLQUINOLINIUM", "inchikey": "OGVGWGGXMWGPSC-UHFFFAOYSA-N", "inchi": "InChI=1/C24H24N2O5S2/c1-25-19(11-9-17-7-3-4-8-20(17)25)16-23-26(13-5-6-14-33(28,29)30)21-15-18(24(27)31-2)10-12-22(21)32-23/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3", "smiles": "O=C(OC)C1=CC=C2SC(=CC=3C=CC=4C=CC=CC4[N+]3C)N(C2=C1)CCCCS(=O)(=O)[O-]"}, {"compound_id": 3217586, "pref_name": "3,6,9,12,15,18,21,24,27-NONAOXATRITETRACONTAN-1-OL", "inchikey": "CSZUWXUVMBXAOG-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3256456, "pref_name": "1-(NAPHTHYLMETHYL)PYRIDINIUM CHLORIDE", "inchikey": "GWZGSBZBNYEUME-UHFFFAOYSA-M", "inchi": "InChI=1/C16H14N.ClH/c1-4-11-17(12-5-1)13-15-9-6-8-14-7-2-3-10-16(14)15;/h1-12H,13H2;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=C[N+](=CC1)CC2=CC=CC=3C=CC=CC32"}, {"compound_id": 3235202, "pref_name": "DIETHYL (3-METHYLBUTYL)ALLYLMALONATE", "inchikey": "UWMMFJJQWYLAAX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O4/c1-6-10-15(11-9-12(4)5,13(16)18-7-2)14(17)19-8-3/h6,12H,1,7-11H2,2-5H3", "smiles": "O=C(OCC)C(C(=O)OCC)(CC=C)CCC(C)C"}, {"compound_id": 3428913, "pref_name": "ANISALDEHYDE", "inchikey": "ZRSNZINYAWTAHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3", "smiles": "COc1ccc(C=O)cc1"}, {"compound_id": 3433497, "pref_name": "(E)-2-ETHOXYETHYL 2-CYANO-3-((DIETHOXYPHOSPHORYL)(2-FLUOROPHENYL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "HPUQNGLIXISQNA-KNTRCKAVSA-N", "inchi": "InChI=1S/C20H28FN2O6PS/c1-5-26-12-13-27-20(24)16(14-22)19(31-4)23-18(15-10-8-9-11-17(15)21)30(25,28-6-2)29-7-3/h8-11,18,23H,5-7,12-13H2,1-4H3/b19-16+", "smiles": "CCOCCOC(=O)\\C(=C(/NC(c1ccccc1F)P(=O)(OCC)OCC)\\SC)\\C#N"}, {"compound_id": 3260348, "pref_name": "(2,4,6,8-TETRAMETHYLCYCLOTETRASILOXANE-2,4,6,8-TETRAYL)TETRAKIS(PROPANE-1,3-DIYL) TETRAACRYLATE", "inchikey": "CUHKVBVNLQPDQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H48O12Si4/c1-9-25(29)33-17-13-21-41(5)37-42(6,22-14-18-34-26(30)10-2)39-44(8,24-16-20-36-28(32)12-4)40-43(7,38-41)23-15-19-35-27(31)11-3/h9-12H,1-4,13-24H2,5-8H3", "smiles": "C[Si]1(CCCOC(=O)C=C)O[Si](C)(CCCOC(=O)C=C)O[Si](C)(CCCOC(=O)C=C)O[Si](C)(CCCOC(=O)C=C)O1"}, {"compound_id": 3226595, "pref_name": "OXYCHLORDANE", "inchikey": "VWGNQYSIWFHEQU-KGEUUOKHSA-N", "inchi": "InChI=1/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1-,2+,3+,6-,7+,8-,9+/s2", "smiles": "ClC1C2C(C3OC13Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl"}, {"compound_id": 3194849, "pref_name": "PHENYL DIDECYL PHOSPHITE", "inchikey": "NMAKPIATXQEXBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H47O3P/c1-3-5-7-9-11-13-15-20-24-27-30(29-26-22-18-17-19-23-26)28-25-21-16-14-12-10-8-6-4-2/h17-19,22-23H,3-16,20-21,24-25H2,1-2H3", "smiles": "CCCCCCCCCCOP(OCCCCCCCCCC)Oc1ccccc1"}, {"compound_id": 3460996, "pref_name": "METHOMYL", "inchikey": "UHXUZOCRWCRNSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)", "smiles": "CNC(=O)ON=C(C)SC"}, {"compound_id": 3431825, "pref_name": "AMETRYNE", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)", "smiles": "CCNc1nc(NC(C)C)nc(SC)n1"}, {"compound_id": 3431021, "pref_name": "KERACYANIN", "inchikey": "USNPULRDBDVJAO-FXCAAIILSA-O", "inchi": "InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1", "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3238514, "pref_name": "2-NAPHTHALENESULFONIC ACID, 7-(ACETYLAMINO)-4-HYDROXY-3-[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AZO]-", "inchikey": "WUUGKDUMIQMLDN-UHFFFAOYSA-N", "inchi": "InChI=1/C20H19N3O11S3/c1-12(24)21-15-4-7-17-13(10-15)11-18(36(28,29)30)19(20(17)25)23-22-14-2-5-16(6-3-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)", "smiles": "O=C(NC=1C=CC2=C(O)C(N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)=C(C=C2C1)S(=O)(=O)O)C"}, {"compound_id": 3206679, "pref_name": "CYPRENORPHINE", "inchikey": "VSKIOMHXEUHYSI-KNLIIKEYSA-N", "inchi": "InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1", "smiles": "CO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1CC4=CC=C(O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5"}, {"compound_id": 3216000, "pref_name": "BENZYL CYCLOHEXANECARBOXYLATE", "inchikey": "MWAICOLEKXKHAY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2", "smiles": "O=C(OCC=1C=CC=CC1)C2CCCCC2"}, {"compound_id": 2125415, "pref_name": "TENIPOSIDE", "inchikey": "NRUKOCRGYNPUPR-QBPJDGROSA-N", "inchi": "InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1", "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O"}, {"compound_id": 3455730, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "XEOVGDBTSDONQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22Cl2F3IN2O3S/c1-22(2,12-35-3)31-21(33)19-14(5-4-6-16(19)29)20(32)30-13-7-8-17(34-10-9-18(24)25)15(11-13)23(26,27)28/h4-9,11H,10,12H2,1-3H3,(H,30,32)(H,31,33)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)c(c2)C(F)(F)F"}, {"compound_id": 3247489, "pref_name": "5-BROMO-6-METHYL-1,3-BENZODIOXOLE", "inchikey": "COXSGYIDZGDCAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c1-5-2-7-8(3-6(5)9)11-4-10-7/h2-3H,4H2,1H3", "smiles": "Cc1cc2c(OCO2)cc1Br"}, {"compound_id": 3248936, "pref_name": "3,3-DICHLOROPROPENE", "inchikey": "VRTNIWBNFSHDEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Cl2/c1-2-3(4)5/h2-3H,1H2", "smiles": "ClC(Cl)C=C"}, {"compound_id": 3228175, "pref_name": "1,2-ETHANEDIAMINE, N-ETHYL-N',N'-DIMETHYL-N-(3-METHYLPHENYL)-", "inchikey": "PFIBWRMTMDDALJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N2/c1-5-15(10-9-14(3)4)13-8-6-7-12(2)11-13/h6-8,11H,5,9-10H2,1-4H3", "smiles": "CCN(CCN(C)C)c1cc(C)ccc1"}, {"compound_id": 3445375, "pref_name": "5-(1H-INDOL-3-YL)-3-PHENYL-4-(PIPERIDIN-1-YLMETHYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "XOGORRVTFIQINH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O/c1-3-9-17(10-4-1)22-20(16-26-13-7-2-8-14-26)23(27-25-22)19-15-24-21-12-6-5-11-18(19)21/h1,3-6,9-12,15,20,23-24H,2,7-8,13-14,16H2", "smiles": "C(C1C(ON=C1c2ccccc2)c3c[nH]c4ccccc34)N5CCCCC5"}, {"compound_id": 3256349, "pref_name": "2'-DEOXYINOSINE TRIPHOSPHATE", "inchikey": "UFJPAQSLHAGEBL-RRKCRQDMSA-N", "inchi": "InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1", "smiles": "C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O"}, {"compound_id": 3259149, "pref_name": "1-[(HYDROXYMETHYL)AMINO]PROPAN-2-OL", "inchikey": "QUFZJIHSEXWUQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO2/c1-4(7)2-5-3-6/h4-7H,2-3H2,1H3", "smiles": "CC(O)CNCO"}, {"compound_id": 3210146, "pref_name": "TRANS-3-CHLOROACRYLIC ACID", "inchikey": "MHMUCYJKZUZMNJ-OWOJBTEDSA-N", "inchi": "InChI=1/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)", "smiles": "ClC=CC(O)=O"}, {"compound_id": 3440101, "pref_name": "3-(4-METHOXYPHENETHYL)-4-(3-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "VMDRUUSJFVKXNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3/c1-23-15-9-6-13(7-10-15)8-11-17-19-20-18(22)21(17)14-4-3-5-16(12-14)24-2/h3-7,9-10,12H,8,11H2,1-2H3,(H,20,22)", "smiles": "COc1ccc(CCC2=NNC(=O)N2c3cccc(OC)c3)cc1"}, {"compound_id": 3457160, "pref_name": "N,N-DIMETHYL-4-(3-(TRIFLUOROMETHYL)PHENYLSULFONAMIDO)BENZAMIDE", "inchikey": "BFEBKEQDOFJHQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15F3N2O3S/c1-21(2)15(22)11-6-8-13(9-7-11)20-25(23,24)14-5-3-4-12(10-14)16(17,18)19/h3-10,20H,1-2H3", "smiles": "CN(C)C(=O)c1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)cc1"}, {"compound_id": 3204227, "pref_name": "1,2-DIMETHYLHYDRAZINE", "inchikey": "DIIIISSCIXVANO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3", "smiles": "CNNC"}, {"compound_id": 3255749, "pref_name": "(3-TERT-BUTYL)-1-(3,3-DIETHOXYPROPYL)BENZENE", "inchikey": "WMKFNQGQSYLVOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-6-18-16(19-7-2)13-12-14-10-8-9-11-15(14)17(3,4)5/h8-11,16H,6-7,12-13H2,1-5H3", "smiles": "CCOC(CCc1c(cccc1)C(C)(C)C)OCC"}, {"compound_id": 3240796, "pref_name": "2-(((1,2-BENZISOTHIAZOL-3-YLOXY)METHYL)BUTYLAMINO)ETHANOL", "inchikey": "WEWBIJGRAIWBLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O2S/c1-2-3-8-16(9-10-17)11-18-14-12-6-4-5-7-13(12)19-15-14/h4-7,17H,2-3,8-11H2,1H3", "smiles": "CCCCN(CCO)COc1nsc2ccccc12"}, {"compound_id": 3254001, "pref_name": "SULFAMETHOXYPYRIDAZINE ACETYL", "inchikey": "PRQPWOFXPDTCSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O4S/c1-9(18)17(12-7-8-13(21-2)16-15-12)22(19,20)11-5-3-10(14)4-6-11/h3-8H,14H2,1-2H3", "smiles": "COc1ccc(nn1)N(C(C)=O)S(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3241769, "pref_name": "3-CHLORO-2-METHYLPROPANE-1,2-DIOL", "inchikey": "AVVXLRRTQZKHSP-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9ClO2/c1-4(7,2-5)3-6/h6-7H,2-3H2,1H3", "smiles": "ClCC(O)(C)CO"}, {"compound_id": 3459475, "pref_name": "4-CHLORO-2-NITRO-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "FPBWRBBCLLFFBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN4O5S2/c15-8-1-6-11(12(7-8)19(21)22)13(20)18-14(25)17-9-2-4-10(5-3-9)26(16,23)24/h1-7H,(H2,16,23,24)(H2,17,18,20,25)", "smiles": "NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1"}, {"compound_id": 3444209, "pref_name": "3-{4-[2-(5-ETHYLPYRIDIN-2-YL)ETHOXY]PHENYL}-4,5-DIHYDROISOXAZOLE-5-CAROXYLIC ACID METHYL ESTER", "inchikey": "HPOBTQNDJBOVCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O4/c1-3-14-4-7-16(21-13-14)10-11-25-17-8-5-15(6-9-17)18-12-19(26-22-18)20(23)24-2/h4-9,13,19H,3,10-12H2,1-2H3", "smiles": "CCc1ccc(CCOc2ccc(cc2)C3=NOC(C3)C(=O)OC)nc1"}, {"compound_id": 3195292, "pref_name": "METHYLMALONYL-COA", "inchikey": "MZFOKIKEPGUZEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)", "smiles": "CC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23"}, {"compound_id": 3446563, "pref_name": "3-CHLORO-N-(3-CHLORO-4-METHYL-2,6-DINITROPHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "NGYCJKLJPYZVHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2F3N4O4/c1-5-2-8(21(23)24)10(11(9(5)15)22(25)26)20-12-7(14)3-6(4-19-12)13(16,17)18/h2-4H,1H3,(H,19,20)", "smiles": "Cc1cc(c(Nc2ncc(cc2Cl)C(F)(F)F)c(c1Cl)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3236458, "pref_name": "ETHYLBENZENE", "inchikey": "YNQLUTRBYVCPMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3", "smiles": "CCc1ccccc1"}, {"compound_id": 3225545, "pref_name": "5-PYRIMIDINECARBOXALDEHYDE, 4-AMINO-6-CHLORO-", "inchikey": "GOJNFUXEBVBARW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClN3O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H,(H2,7,8,9)", "smiles": "Nc1ncnc(Cl)c1C=O"}, {"compound_id": 3446434, "pref_name": "4-PHENYL-7-(PIPERAZIN-1-YL)-1,8-NAPHTHYRIDIN-2-OL", "inchikey": "SMKDRXVVTQFSGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O/c23-17-12-15(13-4-2-1-3-5-13)14-6-7-16(20-18(14)21-17)22-10-8-19-9-11-22/h1-7,12,19H,8-11H2,(H,20,21,23)", "smiles": "Oc1cc(c2ccccc2)c3ccc(nc3n1)N4CCNCC4"}, {"compound_id": 3228728, "pref_name": "1-(BROMOMETHYL)-4-CHLOROBENZENE", "inchikey": "KQNBRMUBPRGXSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrCl/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2", "smiles": "Clc1ccc(CBr)cc1"}, {"compound_id": 3454163, "pref_name": "(E)-2-METHOXYIMINO-N-METHYL-2-(2-PHENOXYPHENYL)-ACETAMIDE ", "inchikey": "HIIRDDUVRXCDBN-SDXDJHTJSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15-", "smiles": "CNC(=O)\\C(=N/OC)\\c1ccccc1Oc2ccccc2"}, {"compound_id": 3228941, "pref_name": "4-CHLORODIPHENYL ETHER", "inchikey": "PGPNJCAMHOJTEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H", "smiles": "Clc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3194152, "pref_name": "1,1-DIETHOXY-3-METHYLBUTANE", "inchikey": "DDGBOLJFAMEBOE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3", "smiles": "O(CC)C(OCC)CC(C)C"}, {"compound_id": 3431535, "pref_name": "4-CHLORO-2-(3-CHLOROPHENYLCARBAMOYL)PHENYL BUTYLCARBAMATE ", "inchikey": "IDEGMKXLYWAJHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N2O3/c1-2-3-9-21-18(24)25-16-8-7-13(20)11-15(16)17(23)22-14-6-4-5-12(19)10-14/h4-8,10-11H,2-3,9H2,1H3,(H,21,24)(H,22,23)", "smiles": "CCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2cccc(Cl)c2"}, {"compound_id": 3433274, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((2-ETHOXYTHIAZOL-5-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "CQSZQGWVPFDBMJ-OUKQBFOZSA-N", "inchi": "InChI=1S/C15H21N3O4S2/c1-4-20-6-7-22-14(19)12(8-16)13(23-3)17-9-11-10-18-15(24-11)21-5-2/h10,17H,4-7,9H2,1-3H3/b13-12+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cnc(OCC)s1)\\SC)\\C#N"}, {"compound_id": 3226558, "pref_name": "CT 112", "inchikey": "CRPGRUONUFDYBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO4S/c1-3-5-6-9-21-12-8-7-11(10-13(12)20-4-2)14-15(18)17-16(19)22-14/h7-8,10,14H,3-6,9H2,1-2H3,(H,17,18,19)", "smiles": "CCCCCOc1ccc(cc1OCC)C2SC(=O)NC2=O"}, {"compound_id": 3218689, "pref_name": "1,2,4,6,9-PENTACHLORODIBENZO-P-DIOXIN", "inchikey": "GNQVSAMSAKZLKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-1-2-5(14)10-9(4)18-11-7(16)3-6(15)8(17)12(11)19-10/h1-3H", "smiles": "ClC1=CC=C(Cl)C2=C1OC1=C(Cl)C=C(Cl)C(Cl)=C1O2"}, {"compound_id": 3450620, "pref_name": "4-METHYL-N-(4-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "PPXMHTWGFXWJNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F3NO2S/c1-10-2-8-13(9-3-10)21(19,20)18-12-6-4-11(5-7-12)14(15,16)17/h2-9,18H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)C(F)(F)F"}, {"compound_id": 2127984, "pref_name": "RACLOPRIDE", "inchikey": "WAOQONBSWFLFPE-VIFPVBQESA-N", "inchi": "InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1", "smiles": "CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC"}, {"compound_id": 3252402, "pref_name": "BIS(4-METHYLPHENYL) DISULFIDE", "inchikey": "TZOVOULUMXXLOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14S2/c1-11-3-7-13(8-4-11)15-16-14-9-5-12(2)6-10-14/h3-10H,1-2H3", "smiles": "Cc1ccc(SSc2ccc(C)cc2)cc1"}, {"compound_id": 3197687, "pref_name": "3-METHYLENECYCLOBUTANECARBONITRILE", "inchikey": "ZRWMAMOBIQQJSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N/c1-5-2-6(3-5)4-7/h6H,1-3H2", "smiles": "[CH2]=[C]1C[CH](C1)C#N"}, {"compound_id": 3225653, "pref_name": "(Z)-1,2-DICHLOROETHYLENE", "inchikey": "KFUSEUYYWQURPO-UPHRSURJSA-N", "inchi": "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-", "smiles": "Cl[C@H]=CCl"}, {"compound_id": 3205256, "pref_name": "N,N-DIMETHYLURETHANE", "inchikey": "SUDHEDJJFGYYPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-4-8-5(7)6(2)3/h4H2,1-3H3", "smiles": "CCOC(=O)N(C)C"}, {"compound_id": 3194634, "pref_name": "ALDESULFON | DIASON", "inchikey": "NEDPPCHNEOMTJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)", "smiles": "O=[S@@](O)CNc1ccc(S(=O)(=O)c2ccc(NC[S@](=O)O)cc2)cc1"}, {"compound_id": 3441352, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-M-TOLYL-1,3,4-OXADIAZOL-2-YL)METHYLTHIO)PYRIDAZIN-3(2H)-ONE", "inchikey": "GKAKPNGBGSGIIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN4O2S/c1-11-6-5-7-12(8-11)16-22-21-14(25-16)10-26-13-9-20-23(18(2,3)4)17(24)15(13)19/h5-9H,10H2,1-4H3", "smiles": "Cc1cccc(c1)c2oc(CSC3=C(Cl)C(=O)N(N=C3)C(C)(C)C)nn2"}, {"compound_id": 3257443, "pref_name": "1-(7-HYDROXY-1-NAPHTHYL)BIGUANIDE HYDROCHLORIDE", "inchikey": "HOGDMMZTOLIYGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N5O/c13-11(14)17-12(15)16-10-3-1-2-7-4-5-8(18)6-9(7)10/h1-6,18H,(H6,13,14,15,16,17)", "smiles": "[H+].[Cl-].NC(N)=NC(N)=Nc1cccc2ccc(O)cc12"}, {"compound_id": 3258413, "pref_name": "1-HYDROPEROXY-4-METHYLPENTAN-2-ONE", "inchikey": "WIJQJQZZCNTOCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-5(2)3-6(7)4-9-8/h5,8H,3-4H2,1-2H3", "smiles": "CC(C)CC(=O)COO"}, {"compound_id": 3231753, "pref_name": "DESETHYLPHOSPHAMIDON", "inchikey": "AGMRZPQLAUDHCO-VOTSOKGWSA-N", "inchi": "InChI=1S/C8H15ClNO5P/c1-7(9)6-8(11)10-4-5-15-16(12,13-2)14-3/h6H,4-5H2,1-3H3,(H,10,11)/b7-6+", "smiles": "CO[P](=O)(OC)OCCNC(=O)C=C(/C)Cl"}, {"compound_id": 2324083, "pref_name": "DIETHYLPROPION", "inchikey": "XXEPPPIWZFICOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3", "smiles": "CCN(CC)C(C)C(=O)c1ccccc1"}, {"compound_id": 3440828, "pref_name": "5-(4-BROMO-5-(4-(TRIFLUOROMETHYL)PHENYL)THIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "ZTEBNBGIOXALTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11BrClF4N3S/c1-29-19(27-18(28-29)16-13(22)3-2-4-14(16)23)15-9-12(21)17(30-15)10-5-7-11(8-6-10)20(24,25)26/h2-9H,1H3", "smiles": "Cn1nc(nc1c2cc(Br)c(s2)c3ccc(cc3)C(F)(F)F)c4c(F)cccc4Cl"}, {"compound_id": 3437173, "pref_name": "(2R,3R,4S,5R)-2-(6-((E)-6,7-DIHYDRO-5H-BENZO[7]ANNULEN-9-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "MLQSPRFJOIXEAJ-QTQZEZTPSA-N", "inchi": "InChI=1S/C21H23N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-24-16-19(22-10-23-20(16)26)25-14-8-4-2-6-12-5-1-3-7-13(12)14/h1,3,5,7-8,10-11,15,17-18,21,27-29H,2,4,6,9H2,(H,22,23,25)/t15-,17-,18-,21-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4=CCCCc5ccccc45)ncnc23"}, {"compound_id": 3438939, "pref_name": "3-BUTYL-1-[2-(DIETHYLAMINO)ETHYL]QUINAZOLINE-2,4(1H,3H)-DIONE", "inchikey": "CKMQDAHFEORDBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27N3O2/c1-4-7-12-21-17(22)15-10-8-9-11-16(15)20(18(21)23)14-13-19(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3", "smiles": "CCCCN1C(=O)N(CCN(CC)CC)c2ccccc2C1=O"}, {"compound_id": 3226624, "pref_name": "SODIUM 5-[[4-[(4-AMINO-3-METHYLBENZOYL)AMINO]PHENYL]AZO]SALICYLATE", "inchikey": "PAPFJSHVOZXVDQ-UHFFFAOYSA-M", "inchi": "InChI=1/C21H18N4O4.Na/c1-12-10-13(2-8-18(12)22)20(27)23-14-3-5-15(6-4-14)24-25-16-7-9-19(26)17(11-16)21(28)29;/h2-11,26H,22H2,1H3,(H,23,27)(H,28,29);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC(=O)C3=CC=C(N)C(=C3)C)=CC=C1O"}, {"compound_id": 3252887, "pref_name": "6,6-DIBROMOPENICILLANIC ACID", "inchikey": "YLGIIVBDSLVWDR-BBIVZNJYSA-N", "inchi": "InChI=1S/C8H9Br2NO3S/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)15-7/h3,6H,1-2H3,(H,12,13)/t3-,6+/m0/s1", "smiles": "CC1(C)S[C@H]2N([C@H]1C(=O)O)C(=O)C2(Br)Br"}, {"compound_id": 3204242, "pref_name": "N,N-DIMETHYL-3-(TRIMETHOXYSILYL)PROPYLAMINE", "inchikey": "QIOYHIUHPGORLS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H21NO3Si/c1-9(2)7-6-8-13(10-3,11-4)12-5/h6-8H2,1-5H3", "smiles": "O(C)[Si](OC)(OC)CCCN(C)C"}, {"compound_id": 3193939, "pref_name": "DICHLOROBIS(3-CHLOROPROPYL)SILANE", "inchikey": "HDNRFVFMQJSRPE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12Cl4Si/c7-3-1-5-11(9,10)6-2-4-8/h1-6H2", "smiles": "ClCCC[Si](Cl)(Cl)CCCCl"}, {"compound_id": 3194181, "pref_name": "PHENOL, ISOOCTYL-", "inchikey": "NFAOATPOYUWEHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-12(2)8-4-3-5-9-13-10-6-7-11-14(13)15/h6-7,10-12,15H,3-5,8-9H2,1-2H3", "smiles": "CC(C)CCCCCc1ccccc1O"}, {"compound_id": 3227669, "pref_name": "1,3-PROPANEDIAMINE, N,N,2,2-TETRAMETHYL-", "inchikey": "ULDIVZQLPBUHAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2/c1-7(2,5-8)6-9(3)4/h5-6,8H2,1-4H3", "smiles": "CN(C)CC(C)(C)CN"}, {"compound_id": 3437438, "pref_name": "2-(4-TRIFLUOROMETHOXYPHENYL)-4(5)-PHENYLIMIDAZOLE", "inchikey": "VBORDIVHRPHJKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N2O/c17-16(18,19)22-13-8-6-12(7-9-13)15-20-10-14(21-15)11-4-2-1-3-5-11/h1-10H,(H,20,21)", "smiles": "FC(F)(F)Oc1ccc(cc1)c2nc(c[nH]2)c3ccccc3"}, {"compound_id": 3235401, "pref_name": "1,5-ANHYDRO-2-DEOXY-D-ARABINO-HEX-1-ENITOL TRIACETATE", "inchikey": "LLPWGHLVUPBSLP-UTUOFQBUSA-N", "inchi": "InChI=1/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3", "smiles": "CC(=O)OC[C@H]1OC=C[C@@H](OC(=O)C)[C@@H]1OC(=O)C"}, {"compound_id": 3247514, "pref_name": "BENZOIC ACID, 4-(HEXYLOXY)-", "inchikey": "HBQUXMZZODHFMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)", "smiles": "CCCCCCOc1ccc(cc1)C(=O)O"}, {"compound_id": 3259579, "pref_name": "2,3-DIMETHOXY-5-SULPHAMOYLBENZOIC ACID", "inchikey": "YEVQOPOKMKTXMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO6S/c1-15-7-4-5(17(10,13)14)3-6(9(11)12)8(7)16-2/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)", "smiles": "COc1cc(cc(C(=O)O)c1OC)S(=O)(=O)N"}, {"compound_id": 3260477, "pref_name": "5-(TETRADECYLOXY)-2-FURANCARBOXYLIC ACID", "inchikey": "CZRCFAOMWRAFIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-15-14-17(23-18)19(20)21/h14-15H,2-13,16H2,1H3,(H,20,21)", "smiles": "CCCCCCCCCCCCCCOC1=CC=C(O1)C(=O)O"}, {"compound_id": 3434481, "pref_name": "(E)-6-METHYL-3-(1-(PROPYLAMINO)ETHYLIDENE)-3H-PYRAN-2,4-DIONE", "inchikey": "LJWPQDQEFITXDR-CSKARUKUSA-N", "inchi": "InChI=1S/C11H15NO3/c1-4-5-12-8(3)10-9(13)6-7(2)15-11(10)14/h6,12H,4-5H2,1-3H3/b10-8+", "smiles": "CCCN\\C(=C/1\\C(=O)OC(=CC1=O)C)\\C"}, {"compound_id": 3204797, "pref_name": "SPIZOFURONE", "inchikey": "SETMGIIITGNLAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c1-7(13)8-2-3-10-9(6-8)11(14)12(15-10)4-5-12/h2-3,6H,4-5H2,1H3", "smiles": "CC(=O)c1ccc2OC3(CC3)C(=O)c2c1"}, {"compound_id": 3426556, "pref_name": "3,3-DIMETHYL-PENTANEDIOIC ACID MONO-((1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-CARBOXY-1-ISOPROPENYL-5A,5B,8,8,11A-PENTAMETHYL-ICOSAHYDRO-CYCLOPENTA[A]CHRYSEN-9-YL) ESTER ", "inchikey": "FXTCAQPTKOAIQP-AGOCENNXSA-N", "inchi": "InChI=1S/C37H58O6/c1-22(2)23-12-17-37(31(41)42)19-18-35(8)24(30(23)37)10-11-26-34(7)15-14-27(33(5,6)25(34)13-16-36(26,35)9)43-29(40)21-32(3,4)20-28(38)39/h23-27,30H,1,10-21H2,2-9H3,(H,38,39)(H,41,42)/t23-,24+,25-,26+,27-,30+,34-,35+,36+,37-/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O"}, {"compound_id": 3258597, "pref_name": "3-AMINO-7-DIMETHYLAMINOPHENOTHIAZIN-5-IUM CHLORIDE", "inchikey": "PGWTYMLATMNCCZ-UHFFFAOYSA-M", "inchi": "InChI=1/C14H14N3S.ClH/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12;/h3-8H,15H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].N=1C2=CC=C(N)C=C2[S+]=C3C=C(C=CC13)N(C)C"}, {"compound_id": 3241005, "pref_name": "ETHYL 2-OXOCYCLONONANECARBOXYLATE", "inchikey": "ZNYACCYOKFCOOU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O3/c1-2-15-12(14)10-8-6-4-3-5-7-9-11(10)13/h10H,2-9H2,1H3", "smiles": "O=C(OCC)C1C(=O)CCCCCCC1"}, {"compound_id": 3209539, "pref_name": "1,1-DIPHENYLBUTANE-1,4-DIOL", "inchikey": "FMSXBGXFTZSEAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2/c17-13-7-12-16(18,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,17-18H,7,12-13H2", "smiles": "OCCCC(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3224598, "pref_name": "2-METHYLBUTANE-1,2,4-TRIOL", "inchikey": "XYHGSPUTABMVOC-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O3/c1-5(8,4-7)2-3-6/h6-8H,2-4H2,1H3", "smiles": "OCCC(O)(C)CO"}, {"compound_id": 3210513, "pref_name": "4-OXOPIMELIC ACID", "inchikey": "UDDSEESQRGPVIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H2,(H,9,10)(H,11,12)", "smiles": "OC(=O)CCC(=O)CCC(=O)O"}, {"compound_id": 3455088, "pref_name": "2-((4-ALLYL-2-METHOXYPHENOXY)METHYL)-1-METHYL-1H-BENZO[D]IMIDAZOLE", "inchikey": "LYPHABDDCOLEIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O2/c1-4-7-14-10-11-17(18(12-14)22-3)23-13-19-20-15-8-5-6-9-16(15)21(19)2/h4-6,8-12H,1,7,13H2,2-3H3", "smiles": "COc1cc(CC=C)ccc1OCc2nc3ccccc3n2C"}, {"compound_id": 3454992, "pref_name": "2-(3-(4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(TRIFLUOROMETHYL)PYRIDINE", "inchikey": "FALIBPIJXVEACJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2F3NO3/c19-16(20)8-11-26-15-5-3-14(4-6-15)25-9-1-10-27-17-7-2-13(12-24-17)18(21,22)23/h2-8,12H,1,9-11H2", "smiles": "FC(F)(F)c1ccc(OCCCOc2ccc(OCC=C(Cl)Cl)cc2)nc1"}, {"compound_id": 3219627, "pref_name": "HYDROCORTISONE 21-HEXANOATE", "inchikey": "XZSVYVIYKBHVMV-FOMYWIRZSA-N", "inchi": "InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1", "smiles": "CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C"}, {"compound_id": 3220143, "pref_name": "3,5-DIETHYLTOLUENE", "inchikey": "HILAULICMJUOLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16/c1-4-10-6-9(3)7-11(5-2)8-10/h6-8H,4-5H2,1-3H3", "smiles": "CCc1cc(CC)cc(C)c1"}, {"compound_id": 3195073, "pref_name": "[DASP3]MCLA", "inchikey": "IEIRNZAKAQISQH-KEGFNAPLSA-N", "inchi": "InChI=1S/C45H65N7O12/c124(2)203443(59)5135(45(62)63)2337(53)4628(6)40(56)4832(171625(3)2126(4)36(6410)2231141211131531)27(5)39(55)4933(44(60)61)181938(54)52(9)30(8)42(58)4729(7)41(57)5034/h1117,21,24,2629,3236H,8,1820,2223H2,17,910H3,(H,46,53)(H,47,58)(H,48,56)(H,49,55)(H,50,57)(H,51,59)(H,60,61)(H,62,63)/b1716+,2521+/t26,27,28,29+,32,33+,34,35+,36/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3243215, "pref_name": "2-PHENYL-3-(2-FURYL)-PROP-2-ENAL", "inchikey": "JPESOGFYFXAURP-XFXZXTDPSA-N", "inchi": "InChI=1S/C13H10O2/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-10H/b12-9-", "smiles": "O=CC(=C/c1occc1)/c2ccccc2;O=C/C(=C/c1ccco1)c2ccccc2"}, {"compound_id": 3195226, "pref_name": "SILTHIOFAM", "inchikey": "MXMXHPPIGKYTAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NOSSi/c1-7-8-14-12(15)11-9(2)10(3)16-13(11)17(4,5)6/h7H,1,8H2,2-6H3,(H,14,15)", "smiles": "CC1=C(C)C(C(=O)NCC=C)=C(S1)[Si](C)(C)C"}, {"compound_id": 3247907, "pref_name": "N-(2-BENZOYL-4-CHLOROPHENYL)-2-CHLORO-N-METHYLACETAMIDE", "inchikey": "DSAWUUVGNZAARH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl2NO2/c1-19(15(20)10-17)14-8-7-12(18)9-13(14)16(21)11-5-3-2-4-6-11/h2-9H,10H2,1H3", "smiles": "CN(C(=O)CCl)c1c(cc(Cl)cc1)C(=O)c1ccccc1"}, {"compound_id": 3240512, "pref_name": "3-BUTYN-2-OL, 4-(3-AMINOPHENYL)-2-METHYL-", "inchikey": "DQPSETABKZMTEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO/c1-11(2,13)7-6-9-4-3-5-10(12)8-9/h3-5,8,13H,12H2,1-2H3", "smiles": "CC(C)(O)C#Cc1cc(N)ccc1"}, {"compound_id": 3209844, "pref_name": "ACETAMIDE, N-[2-(ACETYLOXY)ETHYL]-", "inchikey": "SKPWGBMKZNVXFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO3/c1-5(8)7-3-4-10-6(2)9/h3-4H2,1-2H3,(H,7,8)", "smiles": "CC(=O)NCCOC(=O)C"}, {"compound_id": 3204851, "pref_name": "ISOBUTYLCYCLOHEXANE", "inchikey": "FFROMNOQCNVNIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20/c1-9(2)8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3", "smiles": "CC(C)CC1CCCCC1"}, {"compound_id": 3246076, "pref_name": "1-(1-(PHENYLMETHYL)-4-PIPERIDINYL)-1H-BENZIMIDAZOLE", "inchikey": "KYMRBSIZQUQJLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3/c1-2-6-16(7-3-1)14-21-12-10-17(11-13-21)22-15-20-18-8-4-5-9-19(18)22/h1-9,15,17H,10-14H2", "smiles": "C(N1CCC(CC1)n1cnc2c1cccc2)c1ccccc1"}, {"compound_id": 3256824, "pref_name": "TRILITHIUM TRIIODIDE", "inchikey": "LVQYTQXTKGUKGW-UHFFFAOYSA-K", "inchi": "InChI=1S/3HI.3Li/h3*1H;;;/q;;;3*+1/p-3", "smiles": "[Li+].[Li+].[Li+].[I-].[I-].[I-]"}, {"compound_id": 3457293, "pref_name": "2,6-DICHLORO-N-(8-ETHOXY-5-METHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "UFZDTKZXYFRRCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl2N5O4S/c1-3-25-10-7-17-14(24-2)21-12(10)18-13(19-21)20-26(22,23)11-8(15)5-4-6-9(11)16/h4-7H,3H2,1-2H3,(H,19,20)", "smiles": "CCOc1cnc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc12"}, {"compound_id": 3260856, "pref_name": "DISODIUM 4,5-BIS(ISOPROPYL)NAPHTHALENE-1,8-DISULPHONATE", "inchikey": "LRUKHWGSRDZHSK-UHFFFAOYSA-L", "inchi": "InChI=1/C16H20O6S2.2Na/c1-9(2)11-5-7-13(23(17,18)19)16-14(24(20,21)22)8-6-12(10(3)4)15(11)16;;/h5-10H,1-4H3,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=2C1=C(C=CC2C(C)C)S(=O)(=O)[O-])C(C)C"}, {"compound_id": 3223244, "pref_name": "ARSENOBETAINE", "inchikey": "SPTHHTGLGVZZRH-UHFFFAOYSA-O", "inchi": "InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1", "smiles": "C[As+](C)(C)CC([O-])=O;C[As+](C)(C)CC(=O)[O-]"}, {"compound_id": 2320814, "pref_name": "BUTYLSCOPOLAMINE", "inchikey": "YBCNXCRZPWQOBR-WVHCHWADSA-N", "inchi": "InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1", "smiles": "CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12"}, {"compound_id": 2125543, "pref_name": "TRIPROLIDINE HYDROCHLORIDE", "inchikey": "CUZMOIXUFHOLLN-UMVVUDSKSA-N", "inchi": "InChI=1S/C19H22N2.ClH.H2O/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;;/h2-3,6-12H,4-5,13-15H2,1H3;1H;1H2/b18-11+;;", "smiles": "Cc1ccc(/C(=C\\CN2CCCC2)c2ccccn2)cc1.Cl.O"}, {"compound_id": 3240767, "pref_name": "2-BUTENOIC ACID, 4-[(2-ETHYLHEXYL)AMINO]-4-OXO-, (Z)-, COMPD. WITH 2,2',2''-NITRILOTRIS[ETHANOL] (1:1)", "inchikey": "PODFZGCPYCFIIE-CFYXSCKTSA-N", "inchi": "InChI=1S/C12H21NO3.C6H15NO3/c1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16;8-4-1-7(2-5-9)3-6-10/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16);8-10H,1-6H2/b8-7-;", "smiles": "OCCN(CCO)CCO.CCCCC(CC)CNC(=O)C=C/C(O)=O"}, {"compound_id": 3195786, "pref_name": "C.I. FOOD RED 11", "inchikey": "HRMOLDWRTCFZRP-KPOOZVEVSA-L", "inchi": "InChI=1S/C20H18N4O9S2/c1-10(25)21-13-3-5-14(6-4-13)23-24-19-17(35(31,32)33)8-12-7-15(34(28,29)30)9-16(22-11(2)26)18(12)20(19)27/h3-9,23H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33)/b24-19+", "smiles": "[Na+].[Na+].CC(=O)Nc1ccc(N/N=C2/C(=O)c3c(cc(cc3NC(=O)C)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])cc1"}, {"compound_id": 3233870, "pref_name": "4-CHLORO-2-ISOPROPYL-M-CRESOL", "inchikey": "JSOXHHYKGWBWGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClO/c1-6(2)10-7(3)8(11)4-5-9(10)12/h4-6,12H,1-3H3", "smiles": "CC(C)c1c(C)c(Cl)ccc1O"}, {"compound_id": 2130057, "pref_name": "RALFINAMIDE", "inchikey": "BHJIBOFHEFDSAU-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1", "smiles": "C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O"}, {"compound_id": 3196375, "pref_name": "2',4'-DINITROACETANILIDE", "inchikey": "BRZYMGKDOVQJGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O5/c1-5(12)9-7-3-2-6(10(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,9,12)", "smiles": "CC(=O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3253341, "pref_name": "O-(TRIFLUOROMETHYL)CINNAMIC ACID", "inchikey": "AMVYAIXPAGBXOM-AATRIKPKSA-N", "inchi": "InChI=1/C10H7F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-6H,(H,14,15)", "smiles": "O=C(O)C=CC=1C=CC=CC1C(F)(F)F"}, {"compound_id": 3192838, "pref_name": "LACTUCIN", "inchikey": "VJQAFLAZRVKAKM-VZLIPTOUSA-N", "inchi": "InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1", "smiles": "CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO"}, {"compound_id": 3256418, "pref_name": "BENZENEPROPANAMIDE, N-(2-METHOXYPHENYL)-.BETA.-OXO-", "inchikey": "FTYSHTGKLFLKRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO3/c1-20-15-10-6-5-9-13(15)17-16(19)11-14(18)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,19)", "smiles": "COc1c(NC(=O)CC(=O)c2ccccc2)cccc1"}, {"compound_id": 3434935, "pref_name": "N-METHYL-1-NITRO-4-(TETRAHYDROFURAN-3-YL)BUT-1-EN-2-AMINE", "inchikey": "MEJGZBHRGWBDKV-TWGQIWQCSA-N", "inchi": "InChI=1S/C9H16N2O3/c1-10-9(6-11(12)13)3-2-8-4-5-14-7-8/h6,8,10H,2-5,7H2,1H3/b9-6-", "smiles": "CN\\C(=C/[N+](=O)[O-])\\CCC1CCOC1"}, {"compound_id": 2123239, "pref_name": "BROMPHENIRAMINE MALEATE", "inchikey": "SRGKFVAASLQVBO-BTJKTKAUSA-N", "inchi": "InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3206152, "pref_name": "C16 ALFA OLEFIN SULPHONATE", "inchikey": "GYVKLDBUSXDBPV-ISLYRVAYSA-N", "inchi": "InChI=1S/C18H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h17-18H,2-16H2,1H3,(H,19,20,21)/b18-17+", "smiles": "O=S(/C=C/CCCCCCCCCCCCCCCC)(O)=O"}, {"compound_id": 2123313, "pref_name": "CANGRELOR", "inchikey": "PAEBIVWUMLRPSK-IDTAVKCVSA-N", "inchi": "InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1", "smiles": "CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O"}, {"compound_id": 3229009, "pref_name": "(R*,S*)-2,3-DICHLOROSUCCINIC ACID", "inchikey": "XSCRWBSKSVOZOK-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)", "smiles": "O=C(O)C(Cl)C(Cl)C(=O)O"}, {"compound_id": 3192960, "pref_name": "PERILLENE", "inchikey": "XNGKCOFXDHYSGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3", "smiles": "CC(C)=CCCc1cocc1"}, {"compound_id": 3442397, "pref_name": "4-ALLYL-6-(5,7-DIMETHYL-4-OXO-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-7-FLUORO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "YAFHLQXCMHXKPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15FN6O3/c1-4-5-23-12-7-11(10(18)6-13(12)27-8-14(23)25)24-17(26)15-9(2)20-22(3)16(15)19-21-24/h4,6-7H,1,5,8H2,2-3H3", "smiles": "Cc1nn(C)c2N=NN(C(=O)c12)c3cc4N(CC=C)C(=O)COc4cc3F"}, {"compound_id": 3230086, "pref_name": "1,1,1-TRICHLOROBUTANE", "inchikey": "ABSHBZODGOHLFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Cl3/c1-2-3-4(5,6)7/h2-3H2,1H3", "smiles": "CCCC(Cl)(Cl)Cl"}, {"compound_id": 3230568, "pref_name": "DICHLOROMETHYL[3-[1,2,2,2-TETRAFLUORO-1-(TRIFLUOROMETHYL)ETHOXY]PROPYL]SILANE", "inchikey": "JAOWZDLPVXXXMW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9Cl2F7OSi/c8-4(9)18-3-1-2-17-5(10,6(11,12)13)7(14,15)16/h4H,1-3,18H2", "smiles": "FC(F)(F)C(F)(OCCC[SiH2]C(Cl)Cl)C(F)(F)F"}, {"compound_id": 3431111, "pref_name": "3-BUTOXY-9H-PYRIDO[3,4-B]INDOLE", "inchikey": "UARMCWOWRLFTFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O/c1-2-3-8-18-15-9-12-11-6-4-5-7-13(11)17-14(12)10-16-15/h4-7,9-10,17H,2-3,8H2,1H3", "smiles": "CCCCOc1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3457033, "pref_name": "2-(2-(3-(BENZYLOXY)-4-METHOXYBENZYLIDENE)HYDRAZINYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "BRRYIDXYBRUCRB-OEAKJJBVSA-N", "inchi": "InChI=1S/C22H20N4O2/c1-27-20-12-11-17(13-21(20)28-15-16-7-3-2-4-8-16)14-23-26-22-24-18-9-5-6-10-19(18)25-22/h2-14H,15H2,1H3,(H2,24,25,26)/b23-14+", "smiles": "COc1ccc(\\C=N\\Nc2nc3ccccc3[nH]2)cc1OCc4ccccc4"}, {"compound_id": 3452475, "pref_name": "6-METHYL-N,1-DIPHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "CGXWNFHKEOYHBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5/c1-13-20-17(22-14-8-4-2-5-9-14)16-12-19-23(18(16)21-13)15-10-6-3-7-11-15/h2-12H,1H3,(H,20,21,22)", "smiles": "Cc1nc(Nc2ccccc2)c3cnn(c4ccccc4)c3n1"}, {"compound_id": 3198005, "pref_name": "ETHYL L-TYROSINATE", "inchikey": "SBBWEQLNKVHYCX-JTQLQIEISA-N", "inchi": "InChI=1/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3", "smiles": "O=C(OCC)C(N)CC1=CC=C(O)C=C1"}, {"compound_id": 3221003, "pref_name": "ISOPROPYL 3-(4-AMINOBENZOYL)PROPIONATE HYDROCHLORIDE", "inchikey": "YVKJHVBLLDCFIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO3/c1-9(2)17-13(16)8-7-12(15)10-3-5-11(14)6-4-10/h3-6,9H,7-8,14H2,1-2H3", "smiles": "Cl.CC(C)OC(=O)CCC(=O)c1ccc(N)cc1"}, {"compound_id": 3220131, "pref_name": "HORDENINE", "inchikey": "KUBCEEMXQZUPDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3", "smiles": "CN(C)CCc1ccc(O)cc1"}, {"compound_id": 3209552, "pref_name": "(E,E)-[5-(4-METHOXY-2,3,6-TRIMETHYLPHENYL)-3-METHYL-2,4-PENTADIENYL]TRIPHENYLPHOSPHONIUM CHLORIDE", "inchikey": "IWWUBWJZVZKCOG-NBXYOHPUSA-M", "inchi": "InChI=1/C34H36OP.ClH/c1-26(21-22-33-27(2)25-34(35-5)29(4)28(33)3)23-24-36(30-15-9-6-10-16-30,31-17-11-7-12-18-31)32-19-13-8-14-20-32;/h6-23,25H,24H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O(C=1C=C(C(C=CC(=CC[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4)C)=C(C1C)C)C)C"}, {"compound_id": 3253927, "pref_name": "BROMOACETONE", "inchikey": "VQFAIAKCILWQPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3", "smiles": "CC(=O)CBr"}, {"compound_id": 3241501, "pref_name": "1-NAPHTHALENESULFONIC ACID, 6-DIAZO-5,6-DIHYDRO-5-OXO-, 6-BENZOYL-2,3-DIHYDROXYPHENYL ESTER", "inchikey": "DYJRGMPOHRWJFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14N2O7S/c24-25-17-11-9-14-15(21(17)28)7-4-8-19(14)33(30,31)32-23-16(10-12-18(26)22(23)29)20(27)13-5-2-1-3-6-13/h1-12,26,29H", "smiles": "Oc1c(O)c(OS(=O)(=O)c2c3C=CC(=[N+]=[N-])C(=O)c3ccc2)c(cc1)C(=O)c1ccccc1"}, {"compound_id": 3231723, "pref_name": "3-METHYL-2-[2-[(3-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]BENZOTHIAZOLIUM BROMIDE", "inchikey": "YGIDDLBDMNEECL-UHFFFAOYSA-M", "inchi": "InChI=1/C21H21N2S2.BrH/c1-4-15(13-20-22(2)16-9-5-7-11-18(16)24-20)14-21-23(3)17-10-6-8-12-19(17)25-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].C[n+]3c4ccccc4sc3C=C(CC)C=C2Sc1ccccc1N2C"}, {"compound_id": 3200327, "pref_name": "SOLYPERTINE", "inchikey": "GIWODWVYEOAGQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O3/c1-26-20-5-3-2-4-19(20)25-10-8-24(9-11-25)7-6-16-14-23-18-13-22-21(12-17(16)18)27-15-28-22/h2-5,12-14,23H,6-11,15H2,1H3", "smiles": "COc1ccccc1N2CCN(CC2)CCc3c[nH]c4cc5OCOc5cc34"}, {"compound_id": 3252457, "pref_name": "CHOLINE BICARBONATE", "inchikey": "DQKGOGJIOHUEGK-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H14NO.CH2O3/c1-6(2,3)4-5-7;2-1(3)4/h7H,4-5H2,1-3H3;(H2,2,3,4)/q+1;/p-1", "smiles": "OC([O-])=O.C[N+](C)(C)CCO"}, {"compound_id": 3447689, "pref_name": "TRANS-2-(4-CHLOROBENZYL)-1-(1H-1,2,4-TRIAZOL-1-YLMETHYL)CYCLOHEPTANOL", "inchikey": "PKZPUCSVVMMSFQ-RDJZCZTQSA-N", "inchi": "InChI=1S/C17H22ClN3O/c18-16-7-5-14(6-8-16)10-15-4-2-1-3-9-17(15,22)11-21-13-19-12-20-21/h5-8,12-13,15,22H,1-4,9-11H2/t15-,17-/m0/s1", "smiles": "O[C@]1(Cn2cncn2)CCCCC[C@H]1Cc3ccc(Cl)cc3"}, {"compound_id": 3218409, "pref_name": "DIETHYL PYRIDINE-3,5-DICARBOXYLATE", "inchikey": "PGGQCHVPWSXPSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-3-15-10(13)8-5-9(7-12-6-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3", "smiles": "CCOC(=O)c1cc(cnc1)C(=O)OCC"}, {"compound_id": 3250145, "pref_name": "A-METHYLPIPERIDINE-1-ETHANOL", "inchikey": "UCASFSAKVJTSET-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NO/c1-8(10)7-9-5-3-2-4-6-9/h8,10H,2-7H2,1H3", "smiles": "OC(C)CN1CCCCC1"}, {"compound_id": 3452396, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "WNSVGJIMOQXDAQ-HQKDKDJQSA-N", "inchi": "InChI=1S/C27H30F6N2O2/c1-24-8-6-20-18(13-34-22-12-17(36)5-7-25(20,22)2)19(24)3-4-21(24)23(37)35-16-10-14(26(28,29)30)9-15(11-16)27(31,32)33/h9-12,18-21,34H,3-8,13H2,1-2H3,(H,35,37)/t18-,19-,20-,21+,24-,25+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc5cc(cc(c5)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3436493, "pref_name": "N'-(3-((DIPROPYLAMINO)METHYL)-2-ETHOXYBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "UUDABCKBBHEJDD-JLPGSUDCSA-N", "inchi": "InChI=1S/C22H30N4O2/c1-4-14-26(15-5-2)17-20-9-7-8-19(21(20)28-6-3)16-24-25-22(27)18-10-12-23-13-11-18/h7-13,16H,4-6,14-15,17H2,1-3H3,(H,25,27)/b24-16-", "smiles": "CCCN(CCC)Cc1cccc(\\C=N/NC(=O)c2ccncc2)c1OCC"}, {"compound_id": 3231096, "pref_name": "6A,9-DIFLUORO-11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-(DIHYDROGEN PHOSPHATE)", "inchikey": "PTFJOVUOXOHPIW-UHFFFAOYSA-N", "inchi": "InChI=1/C21H27F2O8P/c1-18-5-3-11(24)7-14(18)15(22)8-13-12-4-6-20(27,17(26)10-31-32(28,29)30)19(12,2)9-16(25)21(13,18)23/h3,5,7,12-13,15-16,25,27H,4,6,8-10H2,1-2H3,(H2,28,29,30)", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CCC(O)(C(=O)COP(=O)(O)O)C4(C)CC(O)C32F)C"}, {"compound_id": 3450340, "pref_name": "ISOWOGONIN", "inchikey": "CGTZOVPQCMHAIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-13-8-11(18)14-10(17)7-12(21-16(14)15(13)19)9-5-3-2-4-6-9/h2-8,18-19H,1H3", "smiles": "COc1cc(O)c2C(=O)C=C(Oc2c1O)c3ccccc3"}, {"compound_id": 3247027, "pref_name": "SUCCINYL DICHLORIDE", "inchikey": "IRXBNHGNHKNOJI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4Cl2O2/c5-3(7)1-2-4(6)8/h1-2H2", "smiles": "O=C(Cl)CCC(=O)Cl"}, {"compound_id": 2125099, "pref_name": "PYRIDOXINE HYDROCHLORIDE", "inchikey": "ZUFQODAHGAHPFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H", "smiles": "Cc1ncc(CO)c(CO)c1O.Cl"}, {"compound_id": 2123847, "pref_name": "EPLERENONE", "inchikey": "JUKPWJGBANNWMW-VWBFHTRKSA-N", "inchi": "InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1", "smiles": "COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13"}, {"compound_id": 3432773, "pref_name": "SID535796 ", "inchikey": "BUFOHUXVVLVRBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29N5/c1-14-10-16(3)22(19-14)12-21(18-8-6-5-7-9-18)13-23-17(4)11-15(2)20-23/h10-11,18H,5-9,12-13H2,1-4H3", "smiles": "Cc1cc(C)n(CN(Cn2nc(C)cc2C)C3CCCCC3)n1"}, {"compound_id": 3250706, "pref_name": "BIS(3,3,4,4,5,5,6,6,6-NONAFLUOROHEXYL) HYDROGEN PHOSPHATE", "inchikey": "VWCCNJKABGONRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F18O4P/c13-5(14,7(17,18)9(21,22)11(25,26)27)1-3-33-35(31,32)34-4-2-6(15,16)8(19,20)10(23,24)12(28,29)30/h1-4H2,(H,31,32)", "smiles": "FC(F)(C(F)(C(F)(C(F)(F)CCOP(O)(OCCC(F)(C(F)(F)C(F)(F)C(F)(F)F)F)=O)F)F)F"}, {"compound_id": 3434669, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-(3-OXOBUTYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "SNSDKSAJGHQEQI-DTQAZKPQSA-N", "inchi": "InChI=1S/C13H16ClN5O3/c1-10(20)4-5-17-6-7-18(13(17)16-19(21)22)9-11-2-3-12(14)15-8-11/h2-3,8H,4-7,9H2,1H3/b16-13+", "smiles": "CC(=O)CCN1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-]"}, {"compound_id": 3204489, "pref_name": "THESININE", "inchikey": "FQVNMXZPGWLUFZ-OJAMQDPHNA-N", "inchi": "InChI=1/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/s2", "smiles": "C1C[C@@H]2[C@@H](CCN2C1)COC(=O)/C=C/C3=CC=C(C=C3)O"}, {"compound_id": 3444484, "pref_name": "4-(3-OXO-3-((5-(N-(4-(TRIFLUOROMETHYLSULFONYL)PHENYL)SULFAMOYL)NAPHTHALEN-1-YL)(TRIFLUOROMETHYLTHIO)AMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "AINFPJWQKKSERC-MHWRWJLKSA-N", "inchi": "InChI=1S/C31H22F6N2O9S3/c1-18(40)47-26-15-9-20(17-27(26)48-19(2)41)10-16-29(42)39(49-30(32,33)34)25-7-3-6-24-23(25)5-4-8-28(24)51(45,46)38-21-11-13-22(14-12-21)50(43,44)31(35,36)37/h3-17,38H,1-2H3/b16-10+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)N(SC(F)(F)F)c2cccc3c(cccc23)S(=O)(=O)Nc4ccc(cc4)S(=O)(=O)C(F)(F)F)cc1OC(=O)C"}, {"compound_id": 3218444, "pref_name": "2,4,5-TRIETHOXYBENZOPHENONE", "inchikey": "ATJSQHQJQSASKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O4/c1-4-21-16-13-18(23-6-3)17(22-5-2)12-15(16)19(20)14-10-8-7-9-11-14/h7-13H,4-6H2,1-3H3", "smiles": "CCOc1cc(OCC)c(OCC)cc1C(=O)c1ccccc1"}, {"compound_id": 3224121, "pref_name": "(1S-(1ALPHA,3ALPHA,4BETA,6ALPHA))-3,7,7-TRIMETHYLBICYCLO(4.1.0)HEPTANE-3,4-DIOL", "inchikey": "AHVKNBRJVKCGKJ-VEVYYDQMSA-N", "inchi": "InChI=1S/C10H18O2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10+/m1/s1", "smiles": "CC1(C)[C@@H]2C[C@H](O)[C@@](C)(O)C[C@H]12"}, {"compound_id": 3193745, "pref_name": "<U+03B3>-METHYL-1H-INDOLE-3-PROPANOL", "inchikey": "DBLCQDJUAPOYPD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NO/c1-9(6-7-14)11-8-13-12-5-3-2-4-10(11)12/h2-5,8-9,13-14H,6-7H2,1H3", "smiles": "OCCC(C1=CNC=2C=CC=CC21)C"}, {"compound_id": 3448994, "pref_name": "MOMILACTONE B", "inchikey": "SONPFFIKLYCKOY-WJMILYJBSA-N", "inchi": "InChI=1S/C20H26O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h4,9,13-15,22H,1,5-8,10-11H2,2-3H3/t13-,14-,15+,17-,18+,19+,20-/m1/s1", "smiles": "C[C@]1(CC[C@@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@]25CC[C@@]4(O)OC5)C1)C=C"}, {"compound_id": 3246884, "pref_name": "2,6-DIMETHYLHEPT-5-ENE-1-NITRILE", "inchikey": "BMVIJPTWXRECLB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15N/c1-8(2)5-4-6-9(3)7-10/h5,9H,4,6H2,1-3H3", "smiles": "N#CC(C)CCC=C(C)C"}, {"compound_id": 3222652, "pref_name": "DICYCLOPENTAMETHYLENETHIURAM DISULFIDE", "inchikey": "KNBRWWCHBRQLNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2S4/c15-11(13-7-3-1-4-8-13)17-18-12(16)14-9-5-2-6-10-14/h1-10H2", "smiles": "S=C(SSC(=S)N1CCCCC1)N1CCCCC1"}, {"compound_id": 3433952, "pref_name": "1-PHENYL-3-METHYL-5-(4-FLUOROPHENYLSULFONYL)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-5-YLMETHYL)ETHER", "inchikey": "ZCCFSCCQWWWGNT-MZJWZYIUSA-N", "inchi": "InChI=1S/C23H18ClFN4O3S/c1-16-21(14-27-32-15-17-7-12-22(24)26-13-17)23(29(28-16)19-5-3-2-4-6-19)33(30,31)20-10-8-18(25)9-11-20/h2-14H,15H2,1H3/b27-14+", "smiles": "Cc1nn(c2ccccc2)c(c1\\C=N\\OCc3ccc(Cl)nc3)S(=O)(=O)c4ccc(F)cc4"}, {"compound_id": 3451990, "pref_name": "4-(2-PHENYL-1H-INDOL-3-YL)-6-(4-CHLOROPHENYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-3-AMINE", "inchikey": "JUIJRXOEOKSONT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18ClN5/c27-17-12-10-15(11-13-17)21-14-19(23-25(28)31-32-26(23)30-21)22-18-8-4-5-9-20(18)29-24(22)16-6-2-1-3-7-16/h1-14,29H,(H3,28,30,31,32)", "smiles": "Nc1n[nH]c2nc(cc(c3c([nH]c4ccccc34)c5ccccc5)c12)c6ccc(Cl)cc6"}, {"compound_id": 3445926, "pref_name": "(4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)(1-(2-FLUOROBENZYL)PIPERIDIN-3-YL)METHANONE HYDROCHLORIDE", "inchikey": "MQQLGWQOHGLKHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27ClFN3O.ClH/c24-20-8-2-4-10-22(20)27-12-14-28(15-13-27)23(29)19-7-5-11-26(17-19)16-18-6-1-3-9-21(18)25;/h1-4,6,8-10,19H,5,7,11-17H2;1H", "smiles": "Cl.Fc1ccccc1CN2CCCC(C2)C(=O)N3CCN(CC3)c4ccccc4Cl"}, {"compound_id": 3444270, "pref_name": "4-(3-AMINOPROPYLAMINO)BUTANAL", "inchikey": "JNZUMEMWAPJNLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2", "smiles": "NCCCNCCCC=O"}, {"compound_id": 3206005, "pref_name": "C15 ALCOHOL, PREDOMINATELY LINEAR 22 EO", "inchikey": "FBMFGOGLXOCVNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C59H120O23/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-61-18-20-63-22-24-65-26-28-67-30-32-69-34-36-71-38-40-73-42-44-75-46-48-77-50-52-79-54-56-81-58-59-82-57-55-80-53-51-78-49-47-76-45-43-74-41-39-72-37-35-70-33-31-68-29-27-66-25-23-64-21-19-62-17-15-60/h60H,2-59H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3243887, "pref_name": "16-ALPHA-HYDROXESTERON", "inchikey": "WPOCIZJTELRQMF-QFXBJFAPSA-N", "inchi": "InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3", "smiles": "CC12CCC3C(CCc4cc(O)ccc34)C1CC(O)C2=O"}, {"compound_id": 3445471, "pref_name": "10-METHOXY CINCHONAMINE", "inchikey": "PSVGFMRJXAGGQR-DOXZYTNZSA-N", "inchi": "InChI=1S/C20H26N2O/c1-3-14-13-22-10-8-15(14)12-19(22)20-17(9-11-23-2)16-6-4-5-7-18(16)21-20/h3-7,14-15,19,21H,1,8-13H2,2H3/t14-,15-,19-/m0/s1", "smiles": "COCCc1c([nH]c2ccccc12)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C"}, {"compound_id": 3194065, "pref_name": "BENZENAMINE, 4-[[(1,3-DIHYDRO-1,3,3-TRIMETHYL-2H-INDOL-2-YLIDENE)METHYL]AZO]-N-PHENYL-", "inchikey": "YIKSGDFROXRTNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N4/c1-24(2)21-11-7-8-12-22(21)28(3)23(24)17-25-27-20-15-13-19(14-16-20)26-18-9-5-4-6-10-18/h4-17,26H,1-3H3/b23-17+,27-25+", "smiles": "CN1c2ccccc2C(C)(C)/C/1=CN=Nc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3234437, "pref_name": "2-HYDROXYHEXACOSANOIC ACID", "inchikey": "IFYDZTDBJZWEPK-UHFFFAOYSA-N", "inchi": "InChI=1/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29/h25,27H,2-24H2,1H3,(H,28,29)", "smiles": "O=C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3247292, "pref_name": "DIMETHYL 2-FLUOROTEREPHTHALATE", "inchikey": "NCRFSIQSCLJDIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9FO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3", "smiles": "COC(=O)c1ccc(C(=O)OC)c(F)c1"}, {"compound_id": 3227150, "pref_name": "DIMOXAPROST", "inchikey": "UJFDLBWYYFZXDS-LEENOTDESA-N", "inchi": "InChI=1S/C21H34O6/c1-4-27-14-21(2,3)19(24)12-11-16-15(17(22)13-18(16)23)9-7-5-6-8-10-20(25)26/h5,7,11-12,15-16,18-19,23-24H,4,6,8-10,13-14H2,1-3H3,(H,25,26)/b7-5-,12-11+/t15-,16-,18-,19-/m0/s1", "smiles": "CCOCC(C)(C)[C@@H](O)/C=C/[C@@H]1[C@@H](O)CC(=O)[C@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3219250, "pref_name": "BENZOIC ACID, 2-FLUORO-, ETHYL ESTER", "inchikey": "RUWPGPOBTHOLHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9FO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1c(F)cccc1"}, {"compound_id": 3443872, "pref_name": "6-(4-3-(4-AMINOPHENYL)-3-OXOPROPYL)-4,5-DIHYDRO-4-(3-OXO-3-PHENYLPROPYL)-5-SULFANYLENE-1,3,4-OXADIAZOL-2-YL)-9-FLUORO-2,3-DIHYDRO-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-[1,4]OXAZINO[2,3,4-IJ]QUINOLIN-7-ONE", "inchikey": "KQBLMBXAUJVVQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29FN6O4S/c1-16-15-38-26-23-19(13-21(29)24(26)33-11-9-32(2)10-12-33)25(37)20(14-34(16)23)27-31-35(28(40)39-27)8-7-22(36)17-3-5-18(30)6-4-17/h3-6,13-14,16H,7-12,15,30H2,1-2H3", "smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C5=NN(CCC(=O)c6ccc(N)cc6)C(=S)O5"}, {"compound_id": 3202974, "pref_name": "SX 810", "inchikey": "CNTJFDRCJSXDAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34N3O3/c1-3-26(2)16-12-18(13-17-26)28-23(27)22(25-14-8-4-5-9-15-25)21-19-10-6-7-11-20(19)29-24-21/h6-7,10-11,18,22H,3-5,8-9,12-17H2,1-2H3/q+1", "smiles": "[I-].CC[N+]1(C)CCC(CC1)OC(=O)C(N2CCCCCC2)c3noc4ccccc34"}, {"compound_id": 3441550, "pref_name": "1,4-DIISOPENTOXYBENZENE", "inchikey": "NQBCHMBXULVRMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-13(2)9-11-17-15-5-7-16(8-6-15)18-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3", "smiles": "CC(C)CCOc1ccc(OCCC(C)C)cc1"}, {"compound_id": 3253236, "pref_name": "2H-AZEPINE-7-PENTANAMINE, 3,4,5,6-TETRAHYDRO-", "inchikey": "WKYSBZBUEASENO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2/c12-9-5-1-3-7-11-8-4-2-6-10-13-11/h1-10,12H2", "smiles": "NCCCCCC1=NCCCCC1"}, {"compound_id": 3224146, "pref_name": "PHOSPHORUS", "inchikey": "OAICVXFJPJFONN-UHFFFAOYSA-N", "inchi": "InChI=1S/P", "smiles": "[P]"}, {"compound_id": 3239393, "pref_name": "ETHYL 3-METHOXYPHENYLACETATE", "inchikey": "XXVVNHCWPHMLEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-3-14-11(12)8-9-5-4-6-10(7-9)13-2/h4-7H,3,8H2,1-2H3", "smiles": "CCOC(=O)Cc1cc(OC)ccc1"}, {"compound_id": 3217875, "pref_name": "1-BROMO-4-FLUOROBENZENE", "inchikey": "AITNMTXHTIIIBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H", "smiles": "Fc1ccc(Br)cc1"}, {"compound_id": 3438164, "pref_name": "N-BUTYL-3-NITROIMIDAZO[1,2-A]PYRIDIN-2-AMINE", "inchikey": "BQRLGYBVJVRHPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4O2/c1-2-3-7-12-10-11(15(16)17)14-8-5-4-6-9(14)13-10/h4-6,8,12H,2-3,7H2,1H3", "smiles": "CCCCNc1nc2ccccn2c1[N+](=O)[O-]"}, {"compound_id": 3447116, "pref_name": "2-(1-(4-CHLOROPHENYL)-2-NITROETHYL)-5-NITROISOINDOLINE-1,3-DIONE ", "inchikey": "BLDHJEUAUYXHGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClN2O6/c18-10-3-1-9(2-4-10)14(8-19(23)24)15-16(21)12-6-5-11(20(25)26)7-13(12)17(15)22/h1-7,14-15H,8H2", "smiles": "[O-][N+](=O)CC(C1C(=O)c2ccc(cc2C1=O)[N+](=O)[O-])c3ccc(Cl)cc3"}, {"compound_id": 3442477, "pref_name": "5-(2-CHLOROETHOXY)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "YMPMETVSQIENGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Cl2N4O3/c16-5-8-24-14-4-2-12(21(22)23)15-19(6-7-20(14)15)10-11-1-3-13(17)18-9-11/h1,3,9,14H,2,4-8,10H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(CC1)OCCCl"}, {"compound_id": 3227967, "pref_name": "2,6-BIS(P-TOLYL)PYRIDINE", "inchikey": "BLRYHCTZTSRBNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N/c1-14-6-10-16(11-7-14)18-4-3-5-19(20-18)17-12-8-15(2)9-13-17/h3-13H,1-2H3", "smiles": "Cc1ccc(cc1)c1cccc(n1)c1ccc(C)cc1"}, {"compound_id": 3200226, "pref_name": "ORESTRATE", "inchikey": "VYAXJSIVAVEVHF-ANDQEWDQSA-N", "inchi": "InChI=1S/C27H36O3/c1-3-26(28)30-20-10-12-21-18(17-20)9-11-23-22(21)15-16-27(2)24(23)13-14-25(27)29-19-7-5-4-6-8-19/h7,10,12,17,22-25H,3-6,8-9,11,13-16H2,1-2H3/t22-,23-,24+,25?,27+/m1/s1", "smiles": "CCC(=O)Oc1ccc2[C@H]3CC[C@]4(C)C(CC[C@H]4[C@@H]3CCc2c1)OC5=CCCCC5"}, {"compound_id": 3206309, "pref_name": "4,8-METHANOAZULEN-9-OL, DECAHYDRO-2,2,4,8-TETRAMETHYL-, STEREOISOMER", "inchikey": "MJYUBUQHKCAJQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-13(2)8-10-11(9-13)15(4)7-5-6-14(10,3)12(15)16/h10-12,16H,5-9H2,1-4H3", "smiles": "CC1(C)CC2C(C1)C1(C)CCCC2(C)C1O"}, {"compound_id": 2320719, "pref_name": "CHLORPHENTERMINE", "inchikey": "ZCKAMNXUHHNZLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3", "smiles": "CC(C)(N)Cc1ccc(Cl)cc1"}, {"compound_id": 3196465, "pref_name": "CINEPAZIC ACID", "inchikey": "XDCDHIJFRRLVST-SNAWJCMRSA-N", "inchi": "InChI=1S/C18H24N2O6/c1-24-14-10-13(11-15(25-2)18(14)26-3)4-5-16(21)20-8-6-19(7-9-20)12-17(22)23/h4-5,10-11H,6-9,12H2,1-3H3,(H,22,23)/b5-4+", "smiles": "COc1cc(C=CC(=O)N2CCN(CC2)CC(O)=O)cc(OC)c1OC"}, {"compound_id": 2321322, "pref_name": "TRIDIHEXETHYL", "inchikey": "NPRHVSBSZMAEIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1", "smiles": "CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1"}, {"compound_id": 3245166, "pref_name": "4-PENTOXYTOLUENE", "inchikey": "QWSTVRJDZCXFKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-3-4-5-10-13-12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3", "smiles": "CCCCCOc1ccc(C)cc1"}, {"compound_id": 3233323, "pref_name": "3-HYDROXY-20-OXO-5-PREGNEN-17A-YL ACETATE", "inchikey": "KRBMZSYRIJAAMS-ZMQCHCKPSA-N", "inchi": "InChI=1/C23H34O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5,17-20,26H,6-13H2,1-4H3", "smiles": "O=C(OC1(C(=O)C)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C)C"}, {"compound_id": 3236772, "pref_name": "2,6,10,10-TETRAMETHYL-1-OXASPIRO[4.5]DECA-3,6-DIENE", "inchikey": "BXVWNVFSJFBMTG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6-7,9,11H,5,8H2,1-4H3", "smiles": "O1C(C=CC12C(=CCCC2(C)C)C)C"}, {"compound_id": 3460146, "pref_name": "1-AMINO-3-[2-(4-PHENOXY)-6-METHOXYQUINOLIN-3-YL]PYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "AMTYFUXKCHBUQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18N6O2/c1-36-19-11-12-23-17(13-19)14-20(29(34-23)37-18-7-3-2-4-8-18)26-21(15-30)27(32)35-25-10-6-5-9-24(25)33-28(35)22(26)16-31/h2-14H,32H2,1H3", "smiles": "COc1ccc2nc(Oc3ccccc3)c(cc2c1)c4c(C#N)c(N)n5c6ccccc6nc5c4C#N"}, {"compound_id": 3257154, "pref_name": "TRIMETHYLPHOSPHORAMIDE", "inchikey": "WFIPYARNKIWELZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H12N3OP/c1-4-8(7,5-2)6-3/h1-3H3,(H3,4,5,6,7)", "smiles": "CN[P](=O)(NC)NC;CNP(=O)(NC)NC"}, {"compound_id": 3454356, "pref_name": "N-(PYRIDIN-3-YLMETHYL)PROPAN-2-AMINE", "inchikey": "CRYXHQBSIQUCFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-8(2)11-7-9-4-3-5-10-6-9/h3-6,8,11H,7H2,1-2H3", "smiles": "CC(C)NCc1cccnc1"}, {"compound_id": 3451820, "pref_name": "1-(3-CHLOROPHENYL)-4-[(2E)-3-[1-PHENYL-3-(PYRIDIN-4-YL)-1HPYRAZOL-4-YL]PROP-2-ENOYL]PIPERAZINE", "inchikey": "RZQSDBUZMZKEOV-MDZDMXLPSA-N", "inchi": "InChI=1S/C27H24ClN5O/c28-23-5-4-8-25(19-23)31-15-17-32(18-16-31)26(34)10-9-22-20-33(24-6-2-1-3-7-24)30-27(22)21-11-13-29-14-12-21/h1-14,19-20H,15-18H2/b10-9+", "smiles": "Clc1cccc(c1)N2CCN(CC2)C(=O)\\C=C\\c3cn(nc3c4ccncc4)c5ccccc5"}, {"compound_id": 3243497, "pref_name": "1,1,3,3-TETRAMETHYL-6-NITROINDAN-5-OL", "inchikey": "IFMWQOBINNJAKV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17NO3/c1-12(2)7-13(3,4)9-6-11(15)10(14(16)17)5-8(9)12/h5-6,15H,7H2,1-4H3", "smiles": "O=[N+]([O-])C=1C=C2C(=CC1O)C(C)(C)CC2(C)C"}, {"compound_id": 3198502, "pref_name": "2-(3-HYDROXY-3,7,11,15-TETRAMETHYLHEXADECYL)-3,5,6-TRIMETHYL-P-BENZOQUINONE", "inchikey": "LTVDFSLWFKLJDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3", "smiles": "O=C1C(=C(C(=O)C(=C1C)CCC(O)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C"}, {"compound_id": 3449448, "pref_name": "2-(4-CHLOROPHENYL)-1-(3-METHYLFUROXAN-4-YL)METHYLENEDIAZINE", "inchikey": "WBLDMVROIKIDRV-WUXMJOGZSA-N", "inchi": "InChI=1S/C10H9ClN4O2/c1-7-10(14-17-15(7)16)6-12-13-9-4-2-8(11)3-5-9/h2-6,13H,1H3/b12-6+", "smiles": "Cc1c(\\C=N\\Nc2ccc(Cl)cc2)no[n+]1[O-]"}, {"compound_id": 3426924, "pref_name": "15-((2R,3S)-3-[(TERT-BUTOXYCARBONYL)AMINO]-2-HYDROXY-3-PHENYLPROPANOXY)-1,9,11-TRIHYDROXY-10,14,17,17-TETRAMETHYL-12-METHYLCARBONYLOXY-2-PHENYLCARBONYLOXY-(1S,2S,3R,4S,7R,9S,10S,11R,12R)-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-4-YL ACETATE ", "inchikey": "HFYKTKKJZSYJNH-RPBCVKJLSA-N", "inchi": "InChI=1S/C45H57NO15/c1-23-28(58-39(53)33(50)32(26-16-12-10-13-17-26)46-40(54)61-41(4,5)6)21-45(55)37(59-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)60-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,28-30,32-37,49-51,55H,20-22H2,1-9H3,(H,46,54)/t28-,29-,30+,32-,33+,34+,35-,36-,37-,43+,44-,45+/m0/s1", "smiles": "CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C"}, {"compound_id": 3215956, "pref_name": "ETHYL NICOTINATE", "inchikey": "XBLVHTDFJBKJLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1cccnc1"}, {"compound_id": 3253416, "pref_name": "N-BENZOYL-2'-DEOXYADENOSINE", "inchikey": "PIXHJAPVPCVZSV-YNEHKIRRSA-N", "inchi": "InChI=1S/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12+,13+/m0/s1", "smiles": "OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC(=O)c1ccccc1"}, {"compound_id": 3460117, "pref_name": "N-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHYL)PROPAN-2-AMINE", "inchikey": "IWEFCIBYDJOUSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N4O2/c1-7(2)10-4-5-12-8(3)11-6-9(12)13(14)15/h6-7,10H,4-5H2,1-3H3", "smiles": "CC(C)NCCn1c(C)ncc1[N+](=O)[O-]"}, {"compound_id": 3437692, "pref_name": "4-((4-(DIMETHYLAMINO)PHENYL)DIAZENYL)-N-(1-(4-(1-OXO-1H-BENZO[F]CHROMEN-3-YL)PHENYL)-2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-YL)BENZAMIDE", "inchikey": "UVLSECYLCKWYOQ-DBFBYELTSA-N", "inchi": "InChI=1S/C51H60N4O11/c1-55(2)45-18-16-44(17-19-45)54-53-43-14-11-42(12-15-43)51(57)52-21-22-58-23-24-59-25-26-60-27-28-61-29-30-62-31-32-63-33-34-64-35-36-65-38-39-7-9-41(10-8-39)49-37-47(56)50-46-6-4-3-5-40(46)13-20-48(50)66-49/h3-20,37H,21-36,38H2,1-2H3,(H,52,57)/b54-53+", "smiles": "CN(C)c1ccc(cc1)N=Nc2ccc(cc2)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCc3ccc(cc3)C4=CC(=O)c5c(O4)ccc6ccccc56"}, {"compound_id": 3196111, "pref_name": "6-[(METHYLTHIO)METHYL]URACIL", "inchikey": "UFFDUWYBBNRDNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8N2O2S/c1-11-3-4-2-5(9)8-6(10)7-4/h2H,3H2,1H3,(H2,7,8,9,10)", "smiles": "O=C1C=C(NC(=O)N1)CSC"}, {"compound_id": 3221036, "pref_name": "METHIONYL BUTYRATE", "inchikey": "HSCZLQOPSGMKTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2S/c1-3-5-8(9)10-6-4-7-11-2/h3-7H2,1-2H3", "smiles": "CCCC(=O)OCCCSC"}, {"compound_id": 3440624, "pref_name": "4-HYDROXY-1H-PHENALEN-1-ONE", "inchikey": "STZGIGNSYFWIDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O2/c14-11-6-4-8-2-1-3-9-12(15)7-5-10(11)13(8)9/h1-7,14H", "smiles": "Oc1ccc2cccc3C(=O)C=Cc1c23"}, {"compound_id": 3241740, "pref_name": "PENTANE, 3-(BROMOMETHYL)-", "inchikey": "KKGUMGWNFARLSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13Br/c1-3-6(4-2)5-7/h6H,3-5H2,1-2H3", "smiles": "CCC(CC)CBr"}, {"compound_id": 2123014, "pref_name": "AMPHOTERICIN B", "inchikey": "APKFDSVGJQXUKY-INPOYWNPSA-N", "inchi": "InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1", "smiles": "C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O"}, {"compound_id": 3433879, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID CYCLOHEXYLIDENE-HYDRAZIDE", "inchikey": "CEVRTMILDOUYKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4O2/c1-3-22-11-15(16(23)14-10-9-12(2)19-17(14)22)18(24)21-20-13-7-5-4-6-8-13/h9-11H,3-8H2,1-2H3,(H,21,24)", "smiles": "CCN1C=C(C(=O)NN=C2CCCCC2)C(=O)c3ccc(C)nc13"}, {"compound_id": 3437063, "pref_name": "1-(BIPHENYL-4-YLMETHYL)-6,8-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE", "inchikey": "GKXHPTMKKYBPFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25NO2.ClH/c1-26-21-15-20-12-13-25-22(24(20)23(16-21)27-2)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18;/h3-11,15-16,22,25H,12-14H2,1-2H3;1H", "smiles": "Cl.COc1cc2CCNC(Cc3ccc(cc3)c4ccccc4)c2c(OC)c1"}, {"compound_id": 3432825, "pref_name": "SID448896 ", "inchikey": "RQHNIXYBYDVNBQ-VAWYXSNFSA-N", "inchi": "InChI=1S/C17H17NO/c1-13-7-6-10-16(14(13)2)18-17(19)12-11-15-8-4-3-5-9-15/h3-12H,1-2H3,(H,18,19)/b12-11+", "smiles": "Cc1cccc(NC(=O)\\C=C\\c2ccccc2)c1C"}, {"compound_id": 3259162, "pref_name": "METHYL 3,5-DICHLORO-4-HYDROXYBENZOATE", "inchikey": "UKMOOQFHBGTLAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3", "smiles": "COC(=O)c1cc(Cl)c(O)c(Cl)c1"}, {"compound_id": 3210390, "pref_name": "(ISOPROPYLTHIO)BENZENE", "inchikey": "SNOAHAUUBQMVGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12S/c1-8(2)10-9-6-4-3-5-7-9/h3-8H,1-2H3", "smiles": "CC(C)Sc1ccccc1"}, {"compound_id": 3453073, "pref_name": "1-(4-ACETYLPHENYL)-4-(2-METHOXYBENZYLIDENE)-2-METHYL-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "NJOJTDBEQNZKRD-LDADJPATSA-N", "inchi": "InChI=1S/C20H18N2O3/c1-13(23)15-8-10-17(11-9-15)22-14(2)21-18(20(22)24)12-16-6-4-5-7-19(16)25-3/h4-12H,1-3H3/b18-12+", "smiles": "COc1ccccc1\\C=C/2\\N=C(C)N(C2=O)c3ccc(cc3)C(=O)C"}, {"compound_id": 3242050, "pref_name": "1,1,1,2,2,3,3-HEPTAFLUORO-3-{[1,1,1,2,3,3-HEXAFLUORO-3-({1,1,1,2,3,3-HEXAFLUORO-3-[(TRIFLUOROETHENYL)OXY]PROPAN-2-YL}OXY)PROPAN-2-YL]OXY}PROPANE", "inchikey": "GKKVHBTVWDBEIN-UHFFFAOYSA-N", "inchi": "InChI=1/C11F22O3/c12-1(13)2(14)34-10(30,31)4(17,7(22,23)24)36-11(32,33)5(18,8(25,26)27)35-9(28,29)3(15,16)6(19,20)21", "smiles": "FC(F)=C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3456261, "pref_name": "5-((2-ISOPROPYL-5-METHYLPHENOXY)METHYL)-2-PHENYL-7H-[1,3,4]OXADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE", "inchikey": "GILFQCRZJZRDKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4O2S/c1-13(2)16-10-9-14(3)11-17(16)26-12-18-22-20(28)23-21-25(18)24-19(27-21)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3", "smiles": "CC(C)c1ccc(C)cc1OCC2=NC(=S)N=C3OC(=NN23)c4ccccc4"}, {"compound_id": 3433493, "pref_name": "(E)-2-ETHOXYETHYL 2-CYANO-3-((DIETHOXYPHOSPHORYL)(PHENYL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "SVIHYSTWKUQXHN-HTXNQAPBSA-N", "inchi": "InChI=1S/C20H29N2O6PS/c1-5-25-13-14-26-20(23)17(15-21)19(30-4)22-18(16-11-9-8-10-12-16)29(24,27-6-2)28-7-3/h8-12,18,22H,5-7,13-14H2,1-4H3/b19-17+", "smiles": "CCOCCOC(=O)\\C(=C(/NC(c1ccccc1)P(=O)(OCC)OCC)\\SC)\\C#N"}, {"compound_id": 3441790, "pref_name": "2-(METHYLSULFONYL)-5-(2-METHYLPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "POUNWPYJZWGMHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O3S/c1-7-5-3-4-6-8(7)9-11-12-10(15-9)16(2,13)14/h3-6H,1-2H3", "smiles": "Cc1ccccc1c2oc(nn2)S(=O)(=O)C"}, {"compound_id": 3450646, "pref_name": "PENITREM F", "inchikey": "YWORPEZTBDVGCS-JCMMWUKFSA-N", "inchi": "InChI=1S/C37H44ClNO5/c1-15(2)29-28(40)32-37(44-32)23(42-29)9-10-34(6)35(7)19(8-11-36(34,37)41)30-27-26-22(39-31(27)35)14-21(38)18-12-16(3)17-13-20(24(17)25(18)26)33(4,5)43-30/h14,17,19-20,23-24,28-30,32,39-41H,1,3,8-13H2,2,4-7H3/t17-,19+,20+,23+,24+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1", "smiles": "CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]25O[C@@H]5[C@H]1O)[C@@H]6OC(C)(C)[C@H]7C[C@H]8[C@@H]7c9c(CC8=C)c(Cl)cc%10[nH]c4c6c9%10"}, {"compound_id": 3238602, "pref_name": "AZACONAZOLE", "inchikey": "AKNQMEBLVAMSNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2", "smiles": "Clc1ccc(c(Cl)c1)C1(Cn2cncn2)OCCO1"}, {"compound_id": 3249070, "pref_name": "3-(2-FURYL)ACRYLOPHENONE", "inchikey": "BVAGSGSYUAOFPJ-CMDGGOBGSA-N", "inchi": "InChI=1/C13H10O2/c14-13(11-5-2-1-3-6-11)9-8-12-7-4-10-15-12/h1-10H", "smiles": "O=C(C=CC=1OC=CC1)C=2C=CC=CC2"}, {"compound_id": 3235268, "pref_name": "CYCLOPENTANEACETONITRILE", "inchikey": "BKMDIBDWHXWKSV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11N/c8-6-5-7-3-1-2-4-7/h7H,1-5H2", "smiles": "N#CCC1CCCC1"}, {"compound_id": 3215010, "pref_name": "1,3,5-TRIMETHYLBENZENE", "inchikey": "AUHZEENZYGFFBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3", "smiles": "Cc1cc(C)cc(C)c1"}, {"compound_id": 3441554, "pref_name": "1-BUTYLOXY-4-PENTOXYBENZENE", "inchikey": "QOTJKSINQWHVTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-3-5-7-13-17-15-10-8-14(9-11-15)16-12-6-4-2/h8-11H,3-7,12-13H2,1-2H3", "smiles": "CCCCCOc1ccc(OCCCC)cc1"}, {"compound_id": 3457291, "pref_name": "2,6-DICHLORO-N-(8-FLUORO-5-METHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "HESLQFPDPPOTQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2FN5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)19-24(21,22)9-6(13)3-2-4-7(9)14/h2-5H,1H3,(H,18,19)", "smiles": "COc1ncc(F)c2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nn12"}, {"compound_id": 3448509, "pref_name": "N-[[3-[(2-CHLORO-6-METHYL-PHENYL)METHYL]-2-FURYL]OXY-(DIETHYLAMINO)PHOSPHORYL]-N-ETHYL-ETHANAMINE", "inchikey": "QYSSDTZWMVLZIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30ClN2O3P/c1-6-22(7-2)27(24,23(8-3)9-4)26-20-17(13-14-25-20)15-18-16(5)11-10-12-19(18)21/h10-14H,6-9,15H2,1-5H3", "smiles": "CCN(CC)P(=O)(Oc1occc1Cc2c(C)cccc2Cl)N(CC)CC"}, {"compound_id": 3200848, "pref_name": "2-PROPENAL, 2-BROMO-3-METHOXY-", "inchikey": "IKAXVYVALZRMES-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5BrO2/c1-7-3-4(5)2-6/h2-3H,1H3/b4-3-", "smiles": "CO/C=C(Br)/C=O"}, {"compound_id": 3214468, "pref_name": "3-BICYCLO[2.2.1]HEPT-2-YL-2-BUTENENITRILE", "inchikey": "MABXILJZMXOERV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15N/c1-8(4-5-12)11-7-9-2-3-10(11)6-9/h4,9-11H,2-3,6-7H2,1H3", "smiles": "N#CC=C(C)C1CC2CCC1C2"}, {"compound_id": 3244204, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-[[4-CHLORO-6-(DIETHYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-3-PHENYL-", "inchikey": "RWZSFMOHCSPTDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClN5O2/c1-3-28(4-2)22-26-20(23)25-21(27-22)24-16-11-10-15-12-17(14-8-6-5-7-9-14)19(29)30-18(15)13-16/h5-13H,3-4H2,1-2H3,(H,24,25,26,27)", "smiles": "CCN(CC)c1nc(Cl)nc(Nc2cc3c(cc2)cc(c(=O)o3)c2ccccc2)n1"}, {"compound_id": 3202992, "pref_name": "METHYL N,N-DIMETHYLANTHRANILATE", "inchikey": "ZCNSBHAIPOWHJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-11(2)9-7-5-4-6-8(9)10(12)13-3/h4-7H,1-3H3", "smiles": "COC(=O)c1c(cccc1)N(C)C"}, {"compound_id": 3253262, "pref_name": "1-CHLORO-1-NITROPROPANE", "inchikey": "XEKUXTMJEFPWCG-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H6ClNO2/c1-2-3(4)5(6)7/h3H,2H2,1H3/t3-/m0/s1", "smiles": "CCC(Cl)[N+](=O)[O-]"}, {"compound_id": 3259377, "pref_name": "TOPIXANTRONE", "inchikey": "ZHAKYGFJVGCOAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N6O2/c1-26(2)10-8-24-16-3-4-17-19-18(16)21(29)14-5-6-23-13-15(14)20(19)25-27(17)11-7-22-9-12-28/h3-6,13,22,24,28H,7-12H2,1-2H3", "smiles": "CN(C)CCNc1ccc2n(CCNCCO)nc3c4cnccc4C(=O)c1c23"}, {"compound_id": 3442768, "pref_name": "3-(5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YL)-2-(4-METHYLSTYRYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "MBVKURQGUYIRMT-LFIBNONCSA-N", "inchi": "InChI=1S/C26H20N4O3/c1-17-7-9-18(10-8-17)11-16-23-27-22-6-4-3-5-21(22)25(31)30(23)26-29-28-24(33-26)19-12-14-20(32-2)15-13-19/h3-16H,1-2H3/b16-11+", "smiles": "COc1ccc(cc1)c2oc(nn2)N3C(=Nc4ccccc4C3=O)\\C=C\\c5ccc(C)cc5"}, {"compound_id": 3249813, "pref_name": "ETHANOL, 2-[ETHYL(4-NITROSOPHENYL)AMINO]-", "inchikey": "WTHFJLCKIHUWBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-2-12(7-8-13)10-5-3-9(11-14)4-6-10/h3-6,13H,2,7-8H2,1H3", "smiles": "CCN(CCO)c1ccc(cc1)N=O"}, {"compound_id": 3434799, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL 3-NITROBENZOATE", "inchikey": "JPUUZVNJMAEXEX-PLMTUMEDSA-N", "inchi": "InChI=1S/C21H19NO7/c1-12-16(28-19(23)13-4-3-5-15(10-13)22(25)26)6-8-21(2)17(12)20(24)29-18(21)14-7-9-27-11-14/h3-5,7,9-11,16,18H,6,8H2,1-2H3/t16-,18+,21-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3449916, "pref_name": "RAC-(E)-2-METHOXY-N-METHYL-2-(2-((1-(2-(TRIFLUOROMETHYL)PHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "CTZCUUFPVBCMPA-DHRITJCHSA-N", "inchi": "InChI=1S/C20H21F3N2O3/c1-13(15-9-6-7-11-17(15)20(21,22)23)25-28-12-14-8-4-5-10-16(14)18(27-3)19(26)24-2/h4-11,18H,12H2,1-3H3,(H,24,26)/b25-13+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccccc2C(F)(F)F"}, {"compound_id": 3441358, "pref_name": "1-T-BUTYL-3-(ALPHA-HYDROXY-4-METHYLBENZYLIDENE)PYRROLIDINE-2,4-DIONE ", "inchikey": "IGJLWXAEFFFNLW-YPKPFQOOSA-N", "inchi": "InChI=1S/C16H19NO3/c1-10-5-7-11(8-6-10)14(19)13-12(18)9-17(15(13)20)16(2,3)4/h5-8,19H,9H2,1-4H3/b14-13-", "smiles": "Cc1ccc(cc1)\\C(=C\\2/C(=O)CN(C2=O)C(C)(C)C)\\O"}, {"compound_id": 3213924, "pref_name": "N-[4-(METHYLAMINO)-BENZOYL]-L-GLUTAMIC ACID", "inchikey": "UFBUCKLNZUNJHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O5/c1-14-9-4-2-8(3-5-9)12(18)15-10(13(19)20)6-7-11(16)17/h2-5,10,14H,6-7H2,1H3,(H,15,18)(H,16,17)(H,19,20)", "smiles": "CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O"}, {"compound_id": 3448904, "pref_name": "4-CHLORO-N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]-BENZAMIDE", "inchikey": "SBBZXMHUZVJFDB-QNMIOERPSA-N", "inchi": "InChI=1S/C29H26ClNO8/c1-34-22-8-15(9-23(35-2)27(22)36-3)24-17-10-20-21(39-13-38-20)11-18(17)26(19-12-37-29(33)25(19)24)31-28(32)14-4-6-16(30)7-5-14/h4-11,19,24-26H,12-13H2,1-3H3,(H,31,32)/t19-,24+,25-,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4ccc(Cl)cc4)c5cc6OCOc6cc25"}, {"compound_id": 3430098, "pref_name": "5-[2,3-DICHLORO-4-(5-{1-[2-((R)-2-GUANIDINO-4-METHYL-1-OXO-PENTYLAMINO)-ACETYL]-PIPERIDIN-4-YL}-1-METHYL-1H-PYRAZOL-3-YL)-PHENOXYMETHYL]-FURAN-2-CARBOXYLIC ACID ", "inchikey": "VNZHOIDQBPFEJU-OAQYLSRUSA-N", "inchi": "InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1", "smiles": "CC(C)C[C@@H](NC(=N)N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4oc(cc4)C(=O)O)c(Cl)c3Cl"}, {"compound_id": 3201054, "pref_name": "4'-METHOXYACETOPHENONE", "inchikey": "NTPLXRHDUXRPNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3", "smiles": "COc1ccc(cc1)C(C)=O"}, {"compound_id": 3232955, "pref_name": "METHYL (1R,5R)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-2-ENE-2-CARBOXYLATE", "inchikey": "MPSNEAHFGOEKBI-IONNQARKSA-N", "smiles": "CN1C2CCC1C(=CC2)C(=O)OC"}, {"compound_id": 3210767, "pref_name": "4-(P-TOLYLOXY)ANILINE", "inchikey": "VPCGOYHSWIYEMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-9H,14H2,1H3", "smiles": "Cc1ccc(Oc2ccc(N)cc2)cc1"}, {"compound_id": 3194718, "pref_name": "T-2 TETRAOL", "inchikey": "ZAXZBJSXSOISTF-ZSTBYQRGSA-N", "inchi": "InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15?/m0/s1", "smiles": "CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)O)C)CO"}, {"compound_id": 2320407, "pref_name": "CP1-1189", "inchikey": "DJKNRCWSXSZACF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O2/c1-9(16)14-11-7-5-10(6-8-11)12(17)15-13(2,3)4/h5-8H,1-4H3,(H,14,16)(H,15,17)", "smiles": "CC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1"}, {"compound_id": 2320163, "pref_name": "FLORBENAZINE", "inchikey": "GNKGXQHHUUEYQV-BHIYHBOVSA-N", "inchi": "InChI=1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/t16-,18-,19-/m1/s1", "smiles": "COc1cc2c(cc1OCCCF)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21"}, {"compound_id": 3260763, "pref_name": "(S)-2,3-DIHYDRO-6-METHOXY-2-PHENYL-4-BENZOPYRONE", "inchikey": "YURQMHCZHLMHIB-INIZCTEOSA-N", "inchi": "InChI=1S/C16H14O3/c1-18-12-7-8-15-13(9-12)14(17)10-16(19-15)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3/t16-/m0/s1", "smiles": "COc1cc2c(OC(CC2=O)c2ccccc2)cc1"}, {"compound_id": 3206696, "pref_name": "4-HYDROXY-3-METHYLIDENEOXOLAN-2-ONE (TULIPALIN B)", "inchikey": "BFLSLERVRLOFCX-SCSAIBSYSA-N", "inchi": "InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h4,6H,1-2H2/t4-/m1/s1", "smiles": "C=C1[C@@H](COC1=O)O"}, {"compound_id": 2323892, "pref_name": "HYDROXYPROGESTERONE", "inchikey": "DBPWSSGDRRHUNT-CEGNMAFCSA-N", "inchi": "InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3205799, "pref_name": "1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOLE-2-PROPIONYL CHLORIDE", "inchikey": "ZEQHPUCQCWTFRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClNO3/c12-9(14)5-6-13-10(15)7-3-1-2-4-8(7)11(13)16/h1-4H,5-6H2", "smiles": "ClC(=O)CCN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3445720, "pref_name": "(S)-3-(3-ACETYLPHENYL)-1-(((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)METHYL)-5-ISOBUTYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "HSHXTQVWGIWGSK-ODJLISDOSA-N", "inchi": "InChI=1S/C30H36N2O7/c1-18(2)14-23-27(34)32(22-13-9-12-21(15-22)19(3)33)29(35)31(23)16-24-25(36-17-20-10-7-6-8-11-20)26-28(37-24)39-30(4,5)38-26/h6-13,15,18,23-26,28H,14,16-17H2,1-5H3/t23-,24+,25-,26+,28+/m0/s1", "smiles": "CC(C)C[C@@H]1N(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc4ccccc4)C(=O)N(C1=O)c5cccc(c5)C(=O)C"}, {"compound_id": 3197096, "pref_name": "1,4:3,6-DIANHYDRO-D-GLUCITOL MONOSTEARATE", "inchikey": "MNABXJPXVCQXEO-XWVZOOPGSA-N", "inchi": "InChI=1S/C24H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)29-21-19-28-23-20(25)18-27-24(21)23/h20-21,23-25H,2-19H2,1H3/t20-,21+,23-,24+/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC1COC2C(O)COC12"}, {"compound_id": 3206450, "pref_name": "GLYCYL-DL-GLUTAMINE", "inchikey": "PNMUAGGSDZXTHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)", "smiles": "NCC(=O)NC(CCC(N)=O)C(O)=O"}, {"compound_id": 3227223, "pref_name": "2,6-DIMETHYL-8,8-BIS(2-PHENYLETHOXY)OCTAN-2-OL", "inchikey": "BZYVVVVWNQNWHX-UHFFFAOYSA-N", "inchi": "InChI=1/C26H38O3/c1-22(11-10-18-26(2,3)27)21-25(28-19-16-23-12-6-4-7-13-23)29-20-17-24-14-8-5-9-15-24/h4-9,12-15,22,25,27H,10-11,16-21H2,1-3H3", "smiles": "OC(C)(C)CCCC(C)CC(OCCC=1C=CC=CC1)OCCC=2C=CC=CC2"}, {"compound_id": 3443279, "pref_name": "1-CYCLOPROPYL-6-FLUORO-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-N'-(2-NITROBENZYLIDENE)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "FKVUBJBMVUHUSW-OHUYPAJKSA-N", "inchi": "InChI=1S/C31H29FN6O5/c1-43-23-10-8-21(9-11-23)35-12-14-36(15-13-35)29-17-28-24(16-26(29)32)30(39)25(19-37(28)22-6-7-22)31(40)34-33-18-20-4-2-3-5-27(20)38(41)42/h2-5,8-11,16-19,22H,6-7,12-15H2,1H3,(H,34,40)/b33-18-", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)N\\N=C/c5ccccc5[N+](=O)[O-])C(=O)c4cc3F)C6CC6"}, {"compound_id": 3445013, "pref_name": "2-METHOXY-4-METHYLPHENYL1-(2-(1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "ZYEKQKBBSFPSMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H31ClN2O6/c1-19-7-14-28(29(16-19)40-4)41-32(38)27-6-5-15-34(27)30(36)18-24-20(2)35(26-13-12-23(39-3)17-25(24)26)31(37)21-8-10-22(33)11-9-21/h7-14,16-17,27H,5-6,15,18H2,1-4H3", "smiles": "COc1ccc2c(c1)c(CC(=O)N3CCCC3C(=O)Oc4ccc(C)cc4OC)c(C)n2C(=O)c5ccc(Cl)cc5"}, {"compound_id": 3260902, "pref_name": "N2-ACETYL-DL-ASPARAGINE", "inchikey": "HXFOXFJUNFFYMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)", "smiles": "CC(=O)NC(CC(N)=O)C(O)=O"}, {"compound_id": 3208969, "pref_name": "METHYL DECANOATE", "inchikey": "YRHYCMZPEVDGFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3", "smiles": "CCCCCCCCCC(=O)OC"}, {"compound_id": 3438006, "pref_name": "2-(2-BROMOBENZYLTHIO)-6-OXO-4-O-TOLYL-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "CLPYIGAYOCBKQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14BrN3OS/c1-12-6-2-4-8-14(12)17-15(10-21)18(24)23-19(22-17)25-11-13-7-3-5-9-16(13)20/h2-9H,11H2,1H3,(H,22,23,24)", "smiles": "Cc1ccccc1C2=C(C#N)C(=O)NC(=N2)SCc3ccccc3Br"}, {"compound_id": 3229124, "pref_name": "BIS(OXIRANYLMETHYL) 2,4,4-TRIMETHYLADIPATE", "inchikey": "UYCWWICJTSIJIU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O6/c1-10(14(17)21-9-12-7-19-12)4-15(2,3)5-13(16)20-8-11-6-18-11/h10-12H,4-9H2,1-3H3", "smiles": "O=C(OCC1OC1)CC(C)(C)CC(C(=O)OCC2OC2)C"}, {"compound_id": 3250780, "pref_name": "5-ISOPROPYL-2-PHENYLPYRIDINE", "inchikey": "ZHJXMVDNGJWXGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-11(2)13-8-9-14(15-10-13)12-6-4-3-5-7-12/h3-11H,1-2H3", "smiles": "CC(C)c1cnc(cc1)c1ccccc1"}, {"compound_id": 3201031, "pref_name": "ZOMEPIRAC O-GLUCURONIDE", "inchikey": "FNGKIZYZSHHXJZ-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H22ClNO9/c1-9-7-12(23(2)14(9)15(25)10-3-5-11(22)6-4-10)8-13(24)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h3-7,16-19,21,26-28H,8H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "Cc1cc(CC(=O)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)n(C)c1C(=O)c1ccc(cc1)Cl"}, {"compound_id": 3251638, "pref_name": "2,2,2-TRICHLORO-1-[4-(1,1-DIMETHYLETHYL)PHENYL]ETHAN-1-ONE", "inchikey": "IMDHDEPPVWETOI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13Cl3O/c1-11(2,3)9-6-4-8(5-7-9)10(16)12(13,14)15/h4-7H,1-3H3", "smiles": "O=C(C1=CC=C(C=C1)C(C)(C)C)C(Cl)(Cl)Cl"}, {"compound_id": 3257870, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-6-[[5-[[4-CHLORO-6-[[3-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULFOPHENYL]AZO]-5-HYDROXY-3-[(4-SULFOPHENYL)AZO]-, PENTASODIUM SALT", "inchikey": "CYHNYXLZHYASKT-UHFFFAOYSA-J", "inchi": "InChI=1/C33H27ClN10O19S6.5Na/c34-31-38-32(36-18-2-1-3-21(14-18)64(46,47)11-10-63-69(60,61)62)40-33(39-31)37-19-6-9-23(66(51,52)53)22(15-19)42-44-29-25(68(57,58)59)13-16-12-24(67(54,55)56)28(27(35)26(16)30(29)45)43-41-17-4-7-20(8-5-17)65(48,49)50;;;;;/h1-9,12-15,45H,10-11,35H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H2,36,37,38,39,40);;;;;/q;5*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)(O)OCCS(=O)(=O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC=C(C(N=NC4=C(O)C=5C(C=C4S(=O)(=O)[O-])=CC(=C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])C5N)S(=O)(=O)[O-])=C3)S(=O)(=O)[O-]"}, {"compound_id": 3438746, "pref_name": "1-BENZHYDRYL-4-[3-(3,7-DIMETHYL-2,6(3H,7H)-DIOXO-1H-PURINE-1-YL)-PROPYL]-PIPERAZINE", "inchikey": "DXMSHQCGQMDTEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32N6O2/c1-29-20-28-25-24(29)26(34)33(27(35)30(25)2)15-9-14-31-16-18-32(19-17-31)23(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,20,23H,9,14-19H2,1-2H3", "smiles": "CN1C(=O)N(CCCN2CCN(CC2)C(c3ccccc3)c4ccccc4)C(=O)c5c1ncn5C"}, {"compound_id": 2322198, "pref_name": "PAFOLACIANINE", "inchikey": "PDXNSXLPXJFETD-DYVQZXGMSA-N", "inchi": "InChI=1S/C61H67N9O17S4/c1-60(2)46-33-44(90(81,82)83)22-24-49(46)69(28-5-7-30-88(75,76)77)51(60)26-16-38-10-9-11-39(17-27-52-61(3,4)47-34-45(91(84,85)86)23-25-50(47)70(52)29-6-8-31-89(78,79)80)54(38)87-43-20-12-37(13-21-43)32-48(58(73)74)66-56(71)40-14-18-41(19-15-40)63-35-42-36-64-55-53(65-42)57(72)68-59(62)67-55/h12-27,33-34,36,48H,5-11,28-32,35H2,1-4H3,(H9-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86)/t48-/m0/s1", "smiles": "CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[H+].[H+].[H+].[H+]"}, {"compound_id": 3431623, "pref_name": "1-(3-(4-PHENYLPIPERAZIN-1-YL)PROPYL)-3',4'-DIHYDRO-2'H-SPIRO[IMIDAZOLIDINE-4,1'-NAPHTHALENE]-2,5-DIONE ", "inchikey": "XATUHDUVAWBHDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N4O2/c30-23-25(13-6-9-20-8-4-5-12-22(20)25)26-24(31)29(23)15-7-14-27-16-18-28(19-17-27)21-10-2-1-3-11-21/h1-5,8,10-12H,6-7,9,13-19H2,(H,26,31)", "smiles": "O=C1NC2(CCCc3ccccc23)C(=O)N1CCCN4CCN(CC4)c5ccccc5"}, {"compound_id": 3213386, "pref_name": "[(4-METHOXYPHENYL)AMINO]ACETONITRILE", "inchikey": "OWNQIZJEBGJLSW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10N2O/c1-12-9-4-2-8(3-5-9)11-7-6-10/h2-5,11H,7H2,1H3", "smiles": "N#CCNC1=CC=C(OC)C=C1"}, {"compound_id": 3237176, "pref_name": "5-PHENYLTHIAZOL-2-AMINE", "inchikey": "LSLUWQIENURREM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2S/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)", "smiles": "Nc1ncc(s1)c1ccccc1"}, {"compound_id": 3258902, "pref_name": "METHYL 3-CHLORO-4-HYDROXY-5-METHOXYBENZOATE", "inchikey": "ONPNTTNXLNYIJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO4/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4,11H,1-2H3", "smiles": "COC(=O)c1cc(Cl)c(O)c(OC)c1"}, {"compound_id": 3257915, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36-DODECAOXAHEPTATETRACONTAN-1-OL", "inchikey": "BWQLDBZHBVQNIK-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3431462, "pref_name": "L-GLUTAMATE", "inchikey": "WHUUTDBJXJRKMK-VKHMYHEASA-N", "inchi": "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1", "smiles": "N[C@@H](CCC(=O)O)C(=O)O"}, {"compound_id": 3206433, "pref_name": "5-HYDROXYINDOLE-2-CARBOXYLIC ACID", "inchikey": "BIMHWDJKNOMNLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO3/c11-6-1-2-7-5(3-6)4-8(10-7)9(12)13/h1-4,10-11H,(H,12,13)", "smiles": "Oc1ccc2[nH]c(cc2c1)C(=O)[O-]"}, {"compound_id": 3243814, "pref_name": "3,7,3P-TRIHYDROXYFLAVONE", "inchikey": "PSGKFXVPVUNGDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)15-14(19)13(18)11-5-4-10(17)7-12(11)20-15/h1-7,16-17,19H", "smiles": "c1cc(cc(c1)O)c1c(c(=O)c2ccc(cc2o1)O)O"}, {"compound_id": 3438460, "pref_name": "(E)-((1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL)3-(3-NITROPHENYL)ACRYLATE", "inchikey": "UPLODOBPEDEZQC-VXKXYOPPSA-N", "inchi": "InChI=1S/C19H25NO4/c1-13(2)17-9-7-14(3)11-18(17)24-19(21)10-8-15-5-4-6-16(12-15)20(22)23/h4-6,8,10,12-14,17-18H,7,9,11H2,1-3H3/b10-8+/t14-,17+,18-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)\\C=C\\c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3208489, "pref_name": "ETHANAMINIUM, N-[BIS(DIETHYLAMINO)METHYLENE]-N-ETHYL-, CHLORIDE (1:1)", "inchikey": "LYWKAJZTPLXHEM-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H30N3.ClH/c1-7-14(8-2)13(15(9-3)10-4)16(11-5)12-6;/h7-12H2,1-6H3;1H/q+1;/p-1", "smiles": "[Cl-].CCN(CC)C(N(CC)CC)=[N+](CC)CC"}, {"compound_id": 3249036, "pref_name": "2-(PHOSPHONOOXY)PROPANE-1,3-DIYL BISMETHACRYLATE", "inchikey": "XKGZMSUSCOSLIO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17O8P/c1-7(2)10(12)17-5-9(19-20(14,15)16)6-18-11(13)8(3)4/h9H,1,3,5-6H2,2,4H3,(H2,14,15,16)", "smiles": "O=C(OCC(OP(=O)(O)O)COC(=O)C(=C)C)C(=C)C"}, {"compound_id": 3253288, "pref_name": "3-PHENYL-4-PROPYLPYRIDINE", "inchikey": "MDEOSZGDWLTQLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-2-6-12-9-10-15-11-14(12)13-7-4-3-5-8-13/h3-5,7-11H,2,6H2,1H3", "smiles": "CCCc1c(cncc1)c1ccccc1"}, {"compound_id": 3195402, "pref_name": "1H-IMIDAZOLE-4-CARBOXYLIC ACID, 2,3-DIHYDRO-3-METHYL-2-THIOXO-, METHYL ESTER", "inchikey": "MXRBCICJILKUCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2S/c1-8-4(5(9)10-2)3-7-6(8)11/h3H,1-2H3,(H,7,11)", "smiles": "COC(=O)c1c[nH]c(=S)n1C"}, {"compound_id": 3436105, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-P-TOLYL-1,4,6,7,8,9-HEXAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "QTVIWMLMXFVZIY-IBGZPJMESA-N", "inchi": "InChI=1S/C23H27N3O2/c1-4-28-23(27)18-14(3)25-22-20(19(18)15-11-9-13(2)10-12-15)21(24)16-7-5-6-8-17(16)26-22/h9-12,19H,4-8H2,1-3H3,(H3,24,25,26)/t19-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Nc2nc3CCCCc3c(N)c2[C@H]1c4ccc(C)cc4"}, {"compound_id": 3238371, "pref_name": "C13 ALCOHOL, 3 EO, 6 PO", "inchikey": "OZLTVGIXMIIAET-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H76O10/c1-8-9-10-11-12-13-14-15-16-17-18-20-41-26-32(2)43-28-34(4)45-30-36(6)47-31-37(7)46-29-35(5)44-27-33(3)42-25-24-40-23-22-39-21-19-38/h32-38H,8-31H2,1-7H3", "smiles": "CCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 3242301, "pref_name": "TETRABROMOPHTHALIC ACID", "inchikey": "XIRDTMSOGDWMOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Br4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)", "smiles": "OC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(O)=O"}, {"compound_id": 2319566, "pref_name": "GUANIDINE", "inchikey": "ZRALSGWEFCBTJO-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)", "smiles": "N=C(N)N"}, {"compound_id": 2324430, "pref_name": "LEROCICLIB", "inchikey": "YPJRHEKCFKOVRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31)", "smiles": "CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1"}, {"compound_id": 3431202, "pref_name": "YADANZIOLIDE A", "inchikey": "QXKKRGMRXXMDDP-MEBQBWJOSA-N", "inchi": "InChI=1S/C20H26O10/c1-7-3-9(22)13(24)17(2)8(7)4-10-18-6-29-19(5-21,14(25)11(23)12(17)18)20(18,28)15(26)16(27)30-10/h3,8,10-15,21,23-26,28H,4-6H2,1-2H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19-,20-/m0/s1", "smiles": "CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)[C@H](O)[C@@]4(O)[C@@]5(CO)OC[C@]34[C@@H]2[C@@H](O)[C@@H]5O"}, {"compound_id": 3251882, "pref_name": "3-(PERFLUORO-7-(METHYL)OCTYL)-2-HYDROXYPROPYLTRIMETHYLAMMONIUM IODIDE", "inchikey": "BPGOAOSBJKHSJL-UHFFFAOYSA-M", "inchi": "InChI=1/C15H15F19NO.HI/c1-35(2,3)5-6(36)4-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34;/h6,36H,4-5H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].C[N+](C)(C)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3435814, "pref_name": "4-[3-(2,4-DIMETHOXY-PHENYL)-4,5-DIHYDRO-ISOXAZOL-5-YLMETHYL]-2-METHOXY-PHENYL ACETATE", "inchikey": "ASOPOANYHIKWBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO6/c1-13(23)27-19-8-5-14(10-21(19)26-4)9-16-11-18(22-28-16)17-7-6-15(24-2)12-20(17)25-3/h5-8,10,12,16H,9,11H2,1-4H3", "smiles": "COc1ccc(C2=NOC(Cc3ccc(OC(=O)C)c(OC)c3)C2)c(OC)c1"}, {"compound_id": 3203836, "pref_name": "PARAMORFAN", "inchikey": "IJVCSMSMFSCRME-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3", "smiles": "CN1CCC23C4CCC(C3Oc3c(ccc(CC14)c23)O)O"}, {"compound_id": 3449948, "pref_name": "ETHYL 4-((6-METHOXY-2,2-DIMETHYLCHROMAN-7-YL)METHOXY)BENZOATE", "inchikey": "NDDDQZIDDZZLEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26O5/c1-5-25-21(23)15-6-8-18(9-7-15)26-14-17-13-20-16(12-19(17)24-4)10-11-22(2,3)27-20/h6-9,12-13H,5,10-11,14H2,1-4H3", "smiles": "CCOC(=O)c1ccc(OCc2cc3OC(C)(C)CCc3cc2OC)cc1"}, {"compound_id": 3454568, "pref_name": "1-HEXADECYLPYRIDINIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "IOSVXFMSRXRBMO-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H38N.C8H6Cl2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h15,17-18,20-21H,2-14,16,19H2,1H3;1-3H,4H2,(H,11,12)/q+1;/p-1", "smiles": "CCCCCCCCCCCCCCCC[n+]1ccccc1.[O-]C(=O)COc2ccc(Cl)cc2Cl"}, {"compound_id": 3237294, "pref_name": "N-[2-[(2-CHLORO-6-CYANO-4-NITROPHENYL)AZO]-5-[(3-METHOXYBUTYL)(2-METHOXYETHYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "IXXHZTCXWOJKTR-UHFFFAOYSA-N", "inchi": "InChI=1/C23H27ClN6O5/c1-15(35-4)7-8-29(9-10-34-3)18-5-6-21(22(13-18)26-16(2)31)27-28-23-17(14-25)11-19(30(32)33)12-20(23)24/h5-6,11-13,15H,7-10H2,1-4H3,(H,26,31)", "smiles": "N#CC1=CC(=CC(Cl)=C1N=NC2=CC=C(C=C2NC(=O)C)N(CCOC)CCC(OC)C)[N+](=O)[O-]"}, {"compound_id": 3448189, "pref_name": "N-(4-BROMOBENZYL)-4,6-DIMETHYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "WVVNLYWQIUGUMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13BrN4/c1-8-15-9(2)17-12(16-8)14-7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3,(H,14,15,16,17)", "smiles": "Cc1nc(C)nc(NCc2ccc(Br)cc2)n1"}, {"compound_id": 3220329, "pref_name": "1,2-DIMETHYLNAPHTHO[1,2-D]THIAZOLIUM TOLUENE-P-SULPHONATE", "inchikey": "WMJPMFYZKNZOQC-UHFFFAOYSA-M", "inchi": "InChI=1/C13H12NS.C7H8O3S/c1-9-14(2)13-11-6-4-3-5-10(11)7-8-12(13)15-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-8H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.S1C2=CC=C3C=CC=CC3=C2[N+](=C1C)C"}, {"compound_id": 3449316, "pref_name": "ETHYL 4-[(S)-(1-BENZYLINDOLIN-2-YL)METHOXY]BENZOATE", "inchikey": "ZGMRKNRIEZLKMP-QFIPXVFZSA-N", "inchi": "InChI=1S/C25H25NO3/c1-2-28-25(27)20-12-14-23(15-13-20)29-18-22-16-21-10-6-7-11-24(21)26(22)17-19-8-4-3-5-9-19/h3-15,22H,2,16-18H2,1H3/t22-/m0/s1", "smiles": "CCOC(=O)c1ccc(OC[C@@H]2Cc3ccccc3N2Cc4ccccc4)cc1"}, {"compound_id": 2321744, "pref_name": "PHENYLALANINE", "inchikey": "COLNVLDHVKWLRT-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1", "smiles": "N[C@@H](Cc1ccccc1)C(=O)O"}, {"compound_id": 2124979, "pref_name": "PILOCARPINE", "inchikey": "QCHFTSOMWOSFHM-WPRPVWTQSA-N", "inchi": "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1", "smiles": "CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C"}, {"compound_id": 3250563, "pref_name": "9-EICOSENOIC ACID", "inchikey": "LQJBNNIYVWPHFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11+", "smiles": "CCCCCCCCCC/C=C/CCCCCCCC(=O)O"}, {"compound_id": 3428815, "pref_name": "12-[2-(15-METHYL-7,8-DIHYDRO-6H-[1,4]DIAZEPINO[1,2-A", "inchikey": "LMEHSESOFQPVIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H43N3O3/c1-25-26-16-10-12-18-29(26)36-22-15-23-37-30-19-13-11-17-27(30)28(34(37)33(25)36)24-31(38)35-21-14-8-6-4-2-3-5-7-9-20-32(39)40/h10-13,16-19H,2-9,14-15,20-24H2,1H3,(H,35,38)(H,39,40)", "smiles": "Cc1c2c3c(CC(=O)NCCCCCCCCCCCC(=O)O)c4ccccc4n3CCCn2c5ccccc15"}, {"compound_id": 3237780, "pref_name": "PIPERIDINE, 1-[(1-HYDROXY-2-NAPHTHALENYL)CARBONYL]-", "inchikey": "FQCIVXJPSZVUCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO2/c18-15-13-7-3-2-6-12(13)8-9-14(15)16(19)17-10-4-1-5-11-17/h2-3,6-9,18H,1,4-5,10-11H2", "smiles": "Oc1c(ccc2c1cccc2)C(=O)N1CCCCC1"}, {"compound_id": 3248363, "pref_name": "CARBAMAZEPINE DIHYDRATE", "inchikey": "UPTJXAHTRRBMJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O.2H2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;;/h1-10H,(H2,16,18);2*1H2", "smiles": "O.O.NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12"}, {"compound_id": 3246865, "pref_name": "2,5-DICHLORO-1,3-DINITROBENZENE", "inchikey": "AGGUKALRPKAKSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl2N2O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H", "smiles": "[O-][N+](=O)c1cc(Cl)cc(c1Cl)[N+](=O)[O-]"}, {"compound_id": 3444608, "pref_name": "4-[5-(4-SULFAMOYL-PHENYLSULFANYL)-[1,3,4]THIADIAZOL-2-YLAMINO]-BENZENESULFONAMIDE", "inchikey": "GKZDFLDMMFFFFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N5O4S4/c15-26(20,21)11-5-1-9(2-6-11)17-13-18-19-14(25-13)24-10-3-7-12(8-4-10)27(16,22)23/h1-8H,(H,17,18)(H2,15,20,21)(H2,16,22,23)", "smiles": "NS(=O)(=O)c1ccc(Nc2nnc(Sc3ccc(cc3)S(=O)(=O)N)s2)cc1"}, {"compound_id": 3253976, "pref_name": "1-(3-PYRIDYL)PROPAN-1-ONE", "inchikey": "VDNKJMUNLKAGAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-2-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3", "smiles": "CCC(=O)c1cccnc1"}, {"compound_id": 3200087, "pref_name": "{[(6-ETHYL-4,5-DIOXOHEXAHYDROPYRIDAZIN-3-YL)CARBONYL]AMINO}(4-HYDROXYPHENYL)ACETIC ACID", "inchikey": "IPARGUVYMOMVNU-LLVKDONJSA-N", "inchi": "InChI=1S/C15H17N3O6/c1-2-17-7-8-18(13(21)12(17)20)15(24)16-11(14(22)23)9-3-5-10(19)6-4-9/h3-6,11,19H,2,7-8H2,1H3,(H,16,24)(H,22,23)/t11-/m1/s1", "smiles": "CCN1CCN(C(=O)N[C@@H](C([O-])=O)c2ccc(O)cc2)C(=O)C1=O"}, {"compound_id": 3428722, "pref_name": "METHYL 1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLATE ", "inchikey": "QZGCHMZBGHVZFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,11,14-15H,6-7H2,1H3", "smiles": "COC(=O)C1Cc2c(CN1)[nH]c3ccccc23"}, {"compound_id": 3442931, "pref_name": "4-[4-(1H-BENZO[G]PYRAZOLO[3,4-B]QUINOLINE-3-YLAZO-3-METHYL-5-OXO-4,5-DIHYDRO-PYRAZOL-1-YL]-3-CHLORO-BENZENESULPHONICACID", "inchikey": "JJTAZFOSMOIKGU-ORIPQNMZSA-N", "inchi": "InChI=1S/C24H16ClN7O4S/c1-12-21(24(33)32(31-12)20-11-16(37(34,35)36)6-7-18(20)25)27-29-23-17-9-15-8-13-4-2-3-5-14(13)10-19(15)26-22(17)28-30-23/h2-11,21H,1H3,(H,26,28,30)(H,34,35,36)/b29-27+", "smiles": "CC1=NN(C(=O)C1N=Nc2n[nH]c3nc4cc5ccccc5cc4cc23)c6cc(ccc6Cl)S(=O)(=O)O"}, {"compound_id": 3218295, "pref_name": "AMIPRILOSE", "inchikey": "YXBQLONCIPUQKO-ZLOUSURVSA-N", "inchi": "InChI=1S/C14H27NO6/c1-14(2)20-12-11(18-7-5-6-15(3)4)10(9(17)8-16)19-13(12)21-14/h9-13,16-17H,5-8H2,1-4H3/t9?,10-,11+,12-,13-/m1/s1", "smiles": "[Cl-].CN(C)CCCO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)C(O)CO.[H+]"}, {"compound_id": 3441769, "pref_name": "2,5-BIS(3-METHOXANILINO)-3,6-DICHLORO-1,4-BENZOQUINONE", "inchikey": "RJJNWBGRXPAANG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16Cl2N2O4/c1-27-13-7-3-5-11(9-13)23-17-15(21)20(26)18(16(22)19(17)25)24-12-6-4-8-14(10-12)28-2/h3-10,23-24H,1-2H3", "smiles": "COc1cccc(NC2=C(Cl)C(=O)C(=C(Cl)C2=O)Nc3cccc(OC)c3)c1"}, {"compound_id": 3455389, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)IMIDAZO[1,5-A]PYRIDINE-1-SULFONAMIDE", "inchikey": "WELYGZXTSFOCJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N6O5S/c1-24-10-7-11(25-2)17-13(16-10)18-14(21)19-26(22,23)12-9-5-3-4-6-20(9)8-15-12/h3-8H,1-2H3,(H2,16,17,18,19,21)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncn3ccccc23)n1"}, {"compound_id": 3222182, "pref_name": "1-BENZYLIMIDAZOLE", "inchikey": "KKKDZZRICRFGSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2", "smiles": "C1=CC=C(C=C1)CN2C=CN=C2"}, {"compound_id": 3448728, "pref_name": "4-(1,2-DITHIOLAN-4-YL)-N,N-DIMETHYLBUTAN-1-AMINE OXALATE", "inchikey": "YPCVWTOANBQHOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NS2.C2H2O4/c1-10(2)6-4-3-5-9-7-11-12-8-9;3-1(4)2(5)6/h9H,3-8H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CCCCC1CSSC1.OC(=O)C(=O)O"}, {"compound_id": 3447722, "pref_name": "3-TERT-BUTYL-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1-METHYL-N-PROPIONYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "GGQKOUJQZWTLSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37N3O4/c1-8-23(29)28(24(30)20-17-22(25(4,5)6)26-27(20)7)13-15-32-21-11-10-19(16-18(21)3)12-14-31-9-2/h10-11,16-17H,8-9,12-15H2,1-7H3", "smiles": "CCOCCc1ccc(OCCN(C(=O)CC)C(=O)c2cc(nn2C)C(C)(C)C)c(C)c1"}, {"compound_id": 3223727, "pref_name": "4-AMINOBUTAN-2-OL", "inchikey": "NAXUFNXWXFZVSI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H11NO/c1-4(6)2-3-5/h4,6H,2-3,5H2,1H3", "smiles": "OC(C)CCN"}, {"compound_id": 3198816, "pref_name": "3-[(METHYLAMINO)CARBONYL]-5-NITROBENZOIC ACID", "inchikey": "GVKLFFIPALKQFM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8N2O5/c1-10-8(12)5-2-6(9(13)14)4-7(3-5)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)", "smiles": "O=C(O)C=1C=C(C=C(C1)[N+](=O)[O-])C(=O)NC"}, {"compound_id": 3254316, "pref_name": "NONANAMIDE", "inchikey": "GHLZUHZBBNDWHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H2,10,11)", "smiles": "CCCCCCCCC(=O)N"}, {"compound_id": 3451602, "pref_name": "N-(4-(4-CHLOROPHENYL)-6-(2,6-DICHLOROQUINOLIN-3-YL)PYRIMIDIN-2-YL)-2-MORPHOLINOACETAMIDE", "inchikey": "CSBHJGDIYHTJET-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl3N5O2/c26-17-3-1-15(2-4-17)21-13-22(19-12-16-11-18(27)5-6-20(16)29-24(19)28)31-25(30-21)32-23(34)14-33-7-9-35-10-8-33/h1-6,11-13H,7-10,14H2,(H,30,31,32,34)", "smiles": "Clc1ccc(cc1)c2cc(nc(NC(=O)CN3CCOCC3)n2)c4cc5cc(Cl)ccc5nc4Cl"}, {"compound_id": 3231086, "pref_name": "(17BETA)-17-HYDROXY-17-METHYLESTRA-4,9-DIEN-3-ONE", "inchikey": "RDJBOAMEIJEKEY-XWSJACJDSA-N", "inchi": "InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,16-17,21H,3-10H2,1-2H3/t16-,17+,18+,19+/m1/s1", "smiles": "CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(C)O"}, {"compound_id": 3436055, "pref_name": "5-(7-CHLOROQUINOLIN-4-YLAMINO)-2-((PIPERIDIN-4-YLAMINO)METHYL)PHENOL", "inchikey": "SQLQIEZSHIZNNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClN4O/c22-15-2-4-18-19(7-10-24-20(18)11-15)26-17-3-1-14(21(27)12-17)13-25-16-5-8-23-9-6-16/h1-4,7,10-12,16,23,25,27H,5-6,8-9,13H2,(H,24,26)", "smiles": "Oc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1CNC4CCNCC4"}, {"compound_id": 3212300, "pref_name": "2-ETHYLUNDECYL FORMATE", "inchikey": "UEOVEXIOAPBXAW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-3-5-6-7-8-9-10-11-14(4-2)12-16-13-15/h13-14H,3-12H2,1-2H3", "smiles": "O=COCC(CC)CCCCCCCCC"}, {"compound_id": 3454338, "pref_name": "2-CHLORO-N-(3-METHYL-1,3-DIHYDROISOBENZOFURAN-4-YL)NICOTINAMIDE", "inchikey": "PVKHUDFVZPKASV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2O2/c1-9-13-10(8-20-9)4-2-6-12(13)18-15(19)11-5-3-7-17-14(11)16/h2-7,9H,8H2,1H3,(H,18,19)", "smiles": "CC1OCc2cccc(NC(=O)c3cccnc3Cl)c12"}, {"compound_id": 3231746, "pref_name": "(Z)-5-HEX-3-ENYLDIHYDRO-5-METHYLFURAN-2(3H)-ONE", "inchikey": "NIKDJTTZUYNCMM-PLNGDYQASA-N", "inchi": "InChI=1/C11H18O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h4-5H,3,6-9H2,1-2H3/b5-4-", "smiles": "CCC=CCCC1(C)CCC(=O)O1"}, {"compound_id": 3244797, "pref_name": "3-[(9,10-DIOXO-9,10-DIHYDRO-1-ANTHRYL)AMINO]-5,10-DIHYDROANTHRA[2,1,9-MNA]BENZ[6,7]INDAZOLO[2,3,4-FGH]ACRIDINE-5,10-DIONE", "inchikey": "KCANGUHHIFSUOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C45H21N3O4/c49-42-27-7-2-1-6-25(27)40-39-32(42)17-15-26-24-14-16-31-36-23(18-19-35(38(24)36)48(47-40)41(26)39)22-13-12-21(20-33(22)44(31)51)46-34-11-5-10-30-37(34)45(52)29-9-4-3-8-28(29)43(30)50/h1-20,46H", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=CC13)NC4=CC=C5C6=CC=C7C=8C(=CC=C(C(=O)C5=C4)C68)C9=CC=C%10C(=O)C=%11C=CC=CC%11C%12=NN7C9=C%12%10"}, {"compound_id": 3205463, "pref_name": "N-(2,6-DIMETHYLPHENYL)-2-METHOXY-N-[2-(METHOXYIMINO)ETHYL]ACETAMIDE", "inchikey": "UWODBPSYOQWRKP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20N2O3/c1-11-6-5-7-12(2)14(11)16(9-8-15-19-4)13(17)10-18-3/h5-8H,9-10H2,1-4H3", "smiles": "O=C(N(C=1C(=CC=CC1C)C)CC=NOC)COC"}, {"compound_id": 3236967, "pref_name": "3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL", "inchikey": "NJRFAMBTWHGSDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3", "smiles": "CCOCCOCCOCCOCCOCCO"}, {"compound_id": 3252891, "pref_name": "(1,1'-BICYCLOHEXYL)-4-YLBENZENE", "inchikey": "MRGBGAHKAGKZID-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1,3-4,7-8,16-18H,2,5-6,9-14H2/t17-,18-", "smiles": "C1CCC(CC1)C1CCC(CC1)c1ccccc1"}, {"compound_id": 3439159, "pref_name": "4-METHYL-7-(4-(PHENYLAMINO)-6-(4-PHENYLPIPERAZIN-1-YL)-1,3,5-TRIAZIN-2-YLOXY)-2H-CHROMEN-2-ONE", "inchikey": "OQBMXJUUFORXMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26N6O3/c1-20-18-26(36)38-25-19-23(12-13-24(20)25)37-29-32-27(30-21-8-4-2-5-9-21)31-28(33-29)35-16-14-34(15-17-35)22-10-6-3-7-11-22/h2-13,18-19H,14-17H2,1H3,(H,30,31,32,33)", "smiles": "CC1=CC(=O)Oc2cc(Oc3nc(Nc4ccccc4)nc(n3)N5CCN(CC5)c6ccccc6)ccc12"}, {"compound_id": 3240757, "pref_name": "OLANZAPINE N-OXIDE", "inchikey": "LJVNYCDXBXGQIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4OS/c1-12-11-13-16(20-7-9-21(2,22)10-8-20)18-14-5-3-4-6-15(14)19-17(13)23-12/h3-6,11,19H,7-10H2,1-2H3", "smiles": "Cc1cc2C(=Nc3ccccc3Nc2s1)N1CCN(=O)(C)CC1"}, {"compound_id": 3247611, "pref_name": "2,3-DIHYDROXYNAPHTHALENE", "inchikey": "JRNGUTKWMSBIBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H", "smiles": "Oc1cc2ccccc2cc1O"}, {"compound_id": 3447468, "pref_name": "1-METHYLAMINO-2-NITRO-1-[{(4-METHYL)TETRAHYDRO-3-FURYL}METHYLAMINO]ETHYLENE", "inchikey": "RTLFKTIEKKMTAV-RUDMXATFSA-N", "inchi": "InChI=1S/C9H17N3O3/c1-7-5-15-6-8(7)3-11-9(10-2)4-12(13)14/h4,7-8,10-11H,3,5-6H2,1-2H3/b9-4+", "smiles": "CN\\C(=C/[N+](=O)[O-])\\NCC1COCC1C"}, {"compound_id": 3214640, "pref_name": "9-NITROANTHRACENE", "inchikey": "LSIKFJXEYJIZNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H", "smiles": "[O-][N+](=O)c1c2ccccc2cc2ccccc12"}, {"compound_id": 3456508, "pref_name": "2,5-BIS((2,4-DICHLOROPHENOXY)METHYL)-7H-[1,3,4]THIADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE", "inchikey": "FUEOVYHCFWOZSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10Cl4N4O2S2/c19-9-1-3-13(11(21)5-9)27-7-15-23-17(29)24-18-26(15)25-16(30-18)8-28-14-4-2-10(20)6-12(14)22/h1-6H,7-8H2", "smiles": "Clc1ccc(OCC2=NN3C(=NC(=S)N=C3S2)COc4ccc(Cl)cc4Cl)c(Cl)c1"}, {"compound_id": 3457035, "pref_name": "4-(5-((2-(BENZO[D]THIAZOL-2-YL)HYDRAZONO)METHYL)FURAN-2-YL)BENZOIC ACID", "inchikey": "QJUDVTCHBGKWSR-RGVLZGJSSA-N", "inchi": "InChI=1S/C19H13N3O3S/c23-18(24)13-7-5-12(6-8-13)16-10-9-14(25-16)11-20-22-19-21-15-3-1-2-4-17(15)26-19/h1-11H,(H,21,22)(H,23,24)/b20-11+", "smiles": "OC(=O)c1ccc(cc1)c2oc(\\C=N\\Nc3nc4ccccc4s3)cc2"}, {"compound_id": 3447329, "pref_name": "8BETA-HYDROXYDIISOPHORONE", "inchikey": "FGAPECPUQXCWHI-ZTFGCOKTSA-N", "inchi": "InChI=1S/C18H28O3/c1-15(2)6-11-13(12(19)7-15)18(21)9-16(3,4)8-17(5,10-18)14(11)20/h14,20-21H,6-10H2,1-5H3/t14-,17-,18-/m1/s1", "smiles": 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"pref_name": "2-METHYLHEPTAN-3-OL", "inchikey": "QGVFLDUEHSIZIG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-4-5-6-8(9)7(2)3/h7-9H,4-6H2,1-3H3", "smiles": "OC(CCCC)C(C)C"}, {"compound_id": 3256325, "pref_name": "DODECYL(2-ETHOXY-2-OXOETHYL)DIMETHYLAMMONIUM BROMIDE", "inchikey": "WRIKFQHHOLTACB-UHFFFAOYSA-M", "inchi": "InChI=1/C18H38NO2.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-19(3,4)17-18(20)21-6-2;/h5-17H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(OCC)C[N+](C)(C)CCCCCCCCCCCC"}, {"compound_id": 3438672, "pref_name": "1-(2-HYDROXY-5-METHYLPHENYL)-4,4,6-TRIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "NFYSEYQFTKTPAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2OS/c1-9-5-6-12(17)11(7-9)16-10(2)8-14(3,4)15-13(16)18/h5-8,17H,1-4H3,(H,15,18)", "smiles": "CC1=CC(C)(C)NC(=S)N1c2cc(C)ccc2O"}, {"compound_id": 3202661, "pref_name": "(Z)-4,4'-(1,3-PHENYLENEDIIMINO)BIS[4-OXOISOCROTONIC] ACID", "inchikey": "SKDIMRRKRVTENP-PEPZGXQESA-N", "inchi": 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ETHYLENETETRACARBOXYLATE", "inchikey": "NPBUMSUYCUWTSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O8/c1-15-7(11)5(8(12)16-2)6(9(13)17-3)10(14)18-4/h1-4H3", "smiles": "COC(=O)C(=C(C(=O)OC)C(=O)OC)C(=O)OC"}, {"compound_id": 3193755, "pref_name": "N-[1-(1-METHYL-2-PHENYLETHYL)-4-PIPERIDINYL]-N-PHENYLACETAMIDE", "inchikey": "OKTLVZBUKMRPLL-UHFFFAOYSA-N", "inchi": "InChI=1/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3", "smiles": "CC(=O)N(c1ccccc1)C1CCN([C@@H](C)Cc2ccccc2)CC1"}, {"compound_id": 3441586, "pref_name": "(Z)-13-(HEPTYLOXYIMINO)AZACYCLOHEXADECAN-2-ONE", "inchikey": "CCVNIFKQLZTYQQ-FLFQWRMESA-N", "inchi": "InChI=1S/C22H42N2O2/c1-2-3-4-11-14-20-26-24-21-16-12-9-7-5-6-8-10-13-18-22(25)23-19-15-17-21/h2-20H2,1H3,(H,23,25)/b24-21-", "smiles": "CCCCCCCO\\N=C/1\\CCCCCCCCCCC(=O)NCCC1"}, {"compound_id": 3239763, "pref_name": "1-HEPTEN-6-ONE, 2-METHYL-", "inchikey": "FMCHGBFGIKQNCT-UHFFFAOYSA-N", "smiles": "C=C(C)CCCC(C)=O"}, {"compound_id": 3242314, "pref_name": "BENZENEMETHANAMINE, N-METHYL-N-PHENYL-", "inchikey": "LXZGVFCKZRHKMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11H,12H2,1H3", "smiles": "CN(Cc1ccccc1)c1ccccc1"}, {"compound_id": 3454038, "pref_name": "DIETHYL 2,2'-(ETHANE-1,2-DIYLBIS(AZAN-1-YL-1-YLIDENE))BIS(4-AMINO-3-PHENYL-2,3-DIHYDROTHIAZOLE-5-CARBOXYLATE)", "inchikey": "HGMNQASBZXAGHC-ZUSIYWPSSA-N", "inchi": "InChI=1S/C26H28N6O4S2/c1-3-35-23(33)19-21(27)31(17-11-7-5-8-12-17)25(37-19)29-15-16-30-26-32(18-13-9-6-10-14-18)22(28)20(38-26)24(34)36-4-2/h5-14H,3-4,15-16,27-28H2,1-2H3/b29-25-,30-26+", "smiles": "CCOC(=O)C1=C(N)N(\\C(=N/CC\\N=C\\2/SC(=C(N)N2c3ccccc3)C(=O)OCC)\\S1)c4ccccc4"}, {"compound_id": 3445655, "pref_name": "REL-BIS(P-FLUOROPHENYL)-3-AZABICYCLO[3.3.1]NONAN-9-ONE-4-AMINOBENZOYL HYDRAZONE", "inchikey": "RQWDXQLIDQZPMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26F2N4O/c28-19-10-4-16(5-11-19)24-22-2-1-3-23(25(31-24)17-6-12-20(29)13-7-17)26(22)32-33-27(34)18-8-14-21(30)15-9-18/h4-15,22-25,31H,1-3,30H2,(H,33,34)", "smiles": "Nc1ccc(cc1)C(=O)NN=C2C3CCCC2C(NC3c4ccc(F)cc4)c5ccc(F)cc5"}, {"compound_id": 3438900, "pref_name": "2-(4-CHLORO-PHENYL)-3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-5-(4-PYRIDIN-2-YL-PIPERAZIN-1-YLMETHYL)-THIAZOLIDIN-4-ONE", "inchikey": "KHNPPFOCVAHBIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H38ClN9O4S/c1-25-22-35(51)54-32-23-30(15-16-31(25)32)53-40-45-38(44-39(46-40)47(2)3)43-28-11-13-29(14-12-28)50-36(52)33(55-37(50)26-7-9-27(41)10-8-26)24-48-18-20-49(21-19-48)34-6-4-5-17-42-34/h4-17,22-23,33,37H,18-21,24H2,1-3H3,(H,43,44,45,46)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SC(CN4CCN(CC4)c5ccccn5)C3=O)c6ccc(Cl)cc6)nc(Oc7ccc8C(=CC(=O)Oc8c7)C)n1"}, {"compound_id": 3231949, "pref_name": "2-((3-METHOXYPROPYL)AMINO)ETHANOL", "inchikey": "SVWQYWXZTDBOMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO2/c1-9-6-2-3-7-4-5-8/h7-8H,2-6H2,1H3", "smiles": "COCCCNCCO"}, {"compound_id": 3236219, "pref_name": "2-(2-SULPHONATOETHYL)ISOTHIOURONIUM", "inchikey": "LTHWZZOUNJCHES-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8N2O3S2/c4-3(5)9-1-2-10(6,7)8/h1-2H2,(H3,4,5)(H,6,7,8)", "smiles": "O=S(=O)([O-])CCSC(N)=[NH2+]"}, {"compound_id": 3209509, "pref_name": "2-CYCLOHEXYLETHYL ACETATE", "inchikey": "NOTFZGFABLVTIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3", "smiles": "CC(=O)OCCC1CCCCC1"}, {"compound_id": 3209594, "pref_name": "TETRAHYDRO-1,4-DINITROIMIDAZO[4,5-D]IMIDAZOLE-2,5(1H,3H)-DIONE", "inchikey": "YZTLXSKKFIMAKY-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4N6O6/c11-3-5-1-2(8(3)10(15)16)6-4(12)7(1)9(13)14/h1-2H,(H,5,11)(H,6,12)", "smiles": "O=C1NC2N(C(=O)NC2N1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3253092, "pref_name": "2-PROPYLPYRIDINE", "inchikey": "OIALIKXMLIAOSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3", "smiles": "CCCc1ncccc1"}, {"compound_id": 3250379, "pref_name": "BUTYLHYDROXYOXOSTANNANE", "inchikey": "WIHMDCQAEONXND-UHFFFAOYSA-M", "inchi": "InChI=1/C4H9.H2O.O.Sn/c1-3-4-2;;;/h1,3-4H2,2H3;1H2;;/q;;;+1/p-1/rC4H10O2Sn/c1-2-3-4-7(5)6/h5H,2-4H2,1H3", "smiles": "O=[Sn](O)CCCC"}, {"compound_id": 3449589, "pref_name": "4-(2-CYANOBUTAN-2-YLCARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "HEVWQMBZCBJWRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N4O4S/c1-5-11(2,7-12)13-9(16)8-6-15(3)14-10(8)19-20(4,17)18/h6H,5H2,1-4H3,(H,13,16)", "smiles": "CCC(C)(NC(=O)c1cn(C)nc1OS(=O)(=O)C)C#N"}, {"compound_id": 3250967, "pref_name": "PAPAVERETUM-HYOSCINE", "inchikey": "STECJAGHUSJQJN-YOPVGWMHSA-N", "inchi": "InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15+,16-/m1/s1", "smiles": "COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.COc4ccc5C[C@@H]6[C@@H]7C=C[C@H](O)[C@@H]8Oc4c5[C@]78CCN6C.CN9CC[C@]%10%11[C@H]%12Oc%13c(O)ccc(C[C@@H]9[C@@H]%10C=C[C@@H]%12O)c%11%13.CN%14CCC[C@H]%14c%15cccnc%15.CN%16[C@@H]%17CC(C[C@H]%16[C@H]%18O[C@@H]%17%18)OC(=O)[C@H](CO)c%19ccccc%19"}, {"compound_id": 2128711, "pref_name": "XENON", "inchikey": "FHNFHKCVQCLJFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/Xe", "smiles": "[Xe]"}, {"compound_id": 3260713, "pref_name": "2-HEXYL-3-(2-OXOPROPYL)CYCLOPENTAN-1-ONE", "inchikey": "GKRBJMBHXBOAAL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-3-4-5-6-7-13-12(10-11(2)15)8-9-14(13)16/h12-13H,3-10H2,1-2H3", "smiles": "O=C(C)CC1CCC(=O)C1CCCCCC"}, {"compound_id": 3195150, "pref_name": "DISODIUM 6-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)METHYLAMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "QDTRFBUDYHJCDV-UHFFFAOYSA-L", "inchi": "InChI=1/C21H16Cl2N6O8S2.2Na/c1-29(21-25-19(22)24-20(23)26-21)11-4-3-10-7-16(39(34,35)36)17(18(30)13(10)8-11)28-27-14-6-5-12(37-2)9-15(14)38(31,32)33;;/h3-9,30H,1-2H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].CN(c1nc(Cl)nc(Cl)n1)c3cc4c(O)c(N=Nc2ccc(OC)cc2S([O-])(=O)=O)c(cc4cc3)S([O-])(=O)=O"}, {"compound_id": 3214778, "pref_name": "(+/-)-METHIONINE", "inchikey": "FFEARJCKVFRZRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)", "smiles": "CSCCC(N)C(O)=O"}, {"compound_id": 3428773, "pref_name": "(2-HYDROXY-3-(1H-1,2,4-TRIAZOL-1-YL)PROPYLTHIO)METHYLPHOSPHONIC ACID", "inchikey": "KFJQCDQEHYMKFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N3O4PS/c10-6(1-9-4-7-3-8-9)2-15-5-14(11,12)13/h3-4,6,10H,1-2,5H2,(H2,11,12,13)", "smiles": "OC(CSCP(=O)(O)O)Cn1cncn1"}, {"compound_id": 3227756, "pref_name": "METHYLSUCCINIC ANHYDRIDE", "inchikey": "DFATXMYLKPCSCX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6O3/c1-3-2-4(6)8-5(3)7/h3H,2H2,1H3", "smiles": "O=C1OC(=O)C(C)C1"}, {"compound_id": 2125306, "pref_name": "STIRIPENTOL", "inchikey": "IBLNKMRFIPWSOY-FNORWQNLSA-N", "inchi": "InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+", "smiles": "CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2"}, {"compound_id": 3427755, "pref_name": "(S,E)-3-(4-(3-(4-BROMOPHENYL)-3-PHENYLALLYLOXY)PHENYL)-2-ETHOXYPROPANOIC ACID ", "inchikey": "CJGRPCBFIYJMOR-WWNGRIQCSA-N", "inchi": "InChI=1S/C26H25BrO4/c1-2-30-25(26(28)29)18-19-8-14-23(15-9-19)31-17-16-24(20-6-4-3-5-7-20)21-10-12-22(27)13-11-21/h3-16,25H,2,17-18H2,1H3,(H,28,29)/b24-16+/t25-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OC\\C=C(/c2ccccc2)\\c3ccc(Br)cc3)cc1)C(=O)O"}, {"compound_id": 3231901, "pref_name": "P,P',P''-(1,3,5-TRIAZINE-2,4,6-TRIYLTRIS(OXY))TRIPHENOL", "inchikey": "RSWDPDMLJAHCHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O6/c25-13-1-7-16(8-2-13)28-19-22-20(29-17-9-3-14(26)4-10-17)24-21(23-19)30-18-11-5-15(27)6-12-18/h1-12,25-27H", "smiles": "Oc1ccc(Oc2nc(Oc3ccc(O)cc3)nc(Oc3ccc(O)cc3)n2)cc1"}, {"compound_id": 2126028, "pref_name": "BMS-823778", "inchikey": "MQBBSMNIRWXALO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O.ClH/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12;/h3-8,11,23H,9-10H2,1-2H3;1H", "smiles": "CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.Cl"}, {"compound_id": 3457184, "pref_name": "2-(METHOXY(3-METHYLISOXAZOL-5-YL)METHYL)BENZALDEHYDE O-1-(4-CHLOROPHENYL)ETHYL OXIME", "inchikey": "XEOUFGALJLJANO-YDZHTSKRSA-N", "inchi": "InChI=1S/C21H21ClN2O3/c1-14-12-20(27-24-14)21(25-3)19-7-5-4-6-17(19)13-23-26-15(2)16-8-10-18(22)11-9-16/h4-13,15,21H,1-3H3/b23-13+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=N\\OC(C)c3ccc(Cl)cc3"}, {"compound_id": 3442852, "pref_name": "4-((3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)METHYLENEAMINO)-3-(2-METHYLBENZYLOXY)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "DBDDRUPNUJXHTE-FOKLQQMPSA-N", "inchi": "InChI=1S/C20H17FN6OS/c1-13-4-2-3-5-15(13)12-28-19-25-26-20(29)27(19)23-11-16-10-22-24-18(16)14-6-8-17(21)9-7-14/h2-11H,12H2,1H3,(H,22,24)(H,26,29)/b23-11+", "smiles": "Cc1ccccc1COC2=NNC(=S)N2\\N=C\\c3c[nH]nc3c4ccc(F)cc4"}, {"compound_id": 3444049, "pref_name": "4',5-DI-N-DECOXY-7-GEM-DIFLUOROMETHYLENATED GENISTEIN", "inchikey": "BYECZSZOQFYZFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H50F2O5/c1-3-5-7-9-11-13-15-17-23-40-29-21-19-28(20-22-29)31-27-42-33-26-30(43-36(37)38)25-32(34(33)35(31)39)41-24-18-16-14-12-10-8-6-4-2/h19-22,25-27,36H,3-18,23-24H2,1-2H3", "smiles": "CCCCCCCCCCOc1ccc(cc1)C2=COc3cc(OC(F)F)cc(OCCCCCCCCCC)c3C2=O"}, {"compound_id": 3432381, "pref_name": "SID49727121 ", "inchikey": "FWLHPZAPYPLVRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11BrN4O2S/c16-11-3-5-12(6-4-11)18-13(21)9-23-15-20-19-14(22-15)10-2-1-7-17-8-10/h1-8H,9H2,(H,18,21)", "smiles": "Brc1ccc(NC(=O)CSc2oc(nn2)c3cccnc3)cc1"}, {"compound_id": 3249261, "pref_name": "9,10-ANTHRACENEDIONE, 1-[(2-HYDROXYETHYL)AMINO]-", "inchikey": "DQIHOZJLTDMMSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO3/c18-9-8-17-13-7-3-6-12-14(13)16(20)11-5-2-1-4-10(11)15(12)19/h1-7,17-18H,8-9H2", "smiles": "OCCNc1cccc2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3257641, "pref_name": "4-OXAHEXACYCLO[11.6.2.02,8.03,5.010,20.017,21]HENICOSA-1(20),2(8),3(5),6,9,11,13(21),14,16,18-DECAENE-6,7-DIOL", "inchikey": "DDBQMRHLXNECKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,21-22H", "smiles": "c1cc2ccc3cc4c(c5ccc(c1)c2c35)c1c(c(c4O)O)O1"}, {"compound_id": 3249331, "pref_name": "1,3-DIOXAN-5-OL, 2-HEXYL-", "inchikey": "ZIWLHBBLQRQFSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-11H,2-8H2,1H3", "smiles": "CCCCCCC1OCC(O)CO1"}, {"compound_id": 3262090, "pref_name": "IMINODIACETONITRILE", "inchikey": "BSRDNMMLQYNQQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2", "smiles": "N#CCNCC#N"}, {"compound_id": 3448775, "pref_name": "N-(4-CHLOROPHENYL)-4-(2,6-DIMETHOXYPHENYL)THIAZOL-2-AMINE", "inchikey": "QWPYAZUQPBGXSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2O2S/c1-21-14-4-3-5-15(22-2)16(14)13-10-23-17(20-13)19-12-8-6-11(18)7-9-12/h3-10H,1-2H3,(H,19,20)", "smiles": "COc1cccc(OC)c1c2csc(Nc3ccc(Cl)cc3)n2"}, {"compound_id": 3214608, "pref_name": "FENSON", "inchikey": "SPJOZZSIXXJYBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H", "smiles": "Clc1ccc(OS(=O)(=O)c2ccccc2)cc1"}, {"compound_id": 3429216, "pref_name": "12-(2-DIISOPROPYLAMINO-ETHYL)-2,3-DIMETHOXY-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE ", "inchikey": "WRLXHIZGVQVVSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31N3O5/c1-15(2)29(16(3)4)7-8-30-26-19-11-24-25(35-14-34-24)12-21(19)28-13-20(26)17-9-22(32-5)23(33-6)10-18(17)27(30)31/h9-13,15-16H,7-8,14H2,1-6H3", "smiles": "COc1cc2C(=O)N(CCN(C(C)C)C(C)C)c3c(cnc4cc5OCOc5cc34)c2cc1OC"}, {"compound_id": 3255208, "pref_name": "(3S,5S)-5-[(1S,3S)-1-AZIDO-3-{[4-METHOXY-3-(3-METHOXYPROPOXY)PHENYL]METHYL}-4-METHYLPENTYL]-3-(PROPAN-2-YL)OXOLAN-2-ONE", "inchikey": "YTRPFWMXDNQTCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H39N3O5/c1-16(2)19(14-21(27-28-26)23-15-20(17(3)4)25(29)33-23)12-18-8-9-22(31-6)24(13-18)32-11-7-10-30-5/h8-9,13,16-17,19-21,23H,7,10-12,14-15H2,1-6H3", "smiles": "COCCCOc1cc(CC(CC(N=[N+]=[N-])C2CC(C(C)C)C(=O)O2)C(C)C)ccc1OC"}, {"compound_id": 3197135, "pref_name": "VERBASCOSIDE", "inchikey": "FBSKJMQYURKNSU-ZLSOWSIRSA-N", "inchi": "InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3242724, "pref_name": "2,3-DIHYDROXYPROPYL BUTYRATE", "inchikey": "RIEABXYBQSLTFR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3", "smiles": "O=C(OCC(O)CO)CCC"}, {"compound_id": 3428534, "pref_name": "INDOLYLYLMALEIMIDE 1", "inchikey": "SYLBCDWZFLYHIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O5/c32-26-23-20-16-30(22-6-2-1-4-18(20)22)8-10-34-12-14-36-15-13-35-11-9-31-17-21(24(23)27(33)29-26)19-5-3-7-28-25(19)31/h1-7,16-17H,8-15H2,(H,29,32,33)", "smiles": "O=C1NC(=O)C2=C1c3cn(CCOCCOCCOCCn4cc2c5cccnc45)c6ccccc36"}, {"compound_id": 3216582, "pref_name": "[5-AMINO-2-[(1-ETHYLPYRROLIDIN-2-YL)METHYLCARBAMOYL]-4-ETHYLSULFONYLPHENYL] HYDROGEN SULFATE (AMISULPRIDE-MET 22 -435(2))", "inchikey": "AZWLGENZLMJRTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25N3O7S2/c1-3-19-7-5-6-11(19)10-18-16(20)12-8-15(27(21,22)4-2)13(17)9-14(12)26-28(23,24)25/h8-9,11H,3-7,10,17H2,1-2H3,(H,18,20)(H,23,24,25)", "smiles": "S(=O)(c1c(N)cc(OS(=O)(O)=O)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3430534, "pref_name": "METHYL 3,5-DIHYDROXYBENZOATE", "inchikey": "RNVFYQUEEMZKLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3", "smiles": "COC(=O)c1cc(O)cc(O)c1"}, {"compound_id": 3253915, "pref_name": "2-[4,4-BIS[4-(DIMETHYLAMINO)PHENYL]BUTA-1,3-DIENYL]-1,3,3-TRIMETHYL-3H-INDOLIUM CHLORIDE", "inchikey": "VAASUAVHNVHECY-UHFFFAOYSA-M", "inchi": "InChI=1/C31H36N3.ClH/c1-31(2)28-12-8-9-13-29(28)34(7)30(31)14-10-11-27(23-15-19-25(20-16-23)32(3)4)24-17-21-26(22-18-24)33(5)6;/h8-22H,1-7H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC2=C(C1)[N+](=C(C=CC=C(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N(C)C)C2(C)C)C"}, {"compound_id": 3195273, "pref_name": "1,1,1-TRIFLUORO-6-METHYLHEPTANE-2,4-DIONE", "inchikey": "XWBVTGFPQXBNOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3", "smiles": "O=C(CC(=O)C(F)(F)F)CC(C)C"}, {"compound_id": 2126004, "pref_name": "BITOPERTIN", "inchikey": "YUUGYIUSCYNSQR-LBPRGKRZSA-N", "inchi": "InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1", "smiles": "C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F"}, {"compound_id": 3225437, "pref_name": "THIENORPHINE", "inchikey": "WTGSHWLSWVFVAH-HRHGHGIZSA-N", "inchi": "InChI=1S/C31H39NO4S/c1-28(34,10-9-21-4-3-15-37-21)23-17-29-11-12-31(23,35-2)27-30(29)13-14-32(18-19-5-6-19)24(29)16-20-7-8-22(33)26(36-27)25(20)30/h3-4,7-8,15,19,23-24,27,33-34H,5-6,9-14,16-18H2,1-2H3/t23?,24-,27?,28-,29+,30+,31-/m1/s1", "smiles": "C[C@@](CCc1cccs1)(C1C[C@@]23CC[C@@]1(C1[C@]43CCN(CC3CC3)[C@@H]2Cc2ccc(c(c42)O1)O)OC)O"}, {"compound_id": 3227178, "pref_name": "PENTYL MYRISTATE", "inchikey": "QPXYWTUZRZEUAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19(20)21-18-16-6-4-2/h3-18H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)OCCCCC"}, {"compound_id": 3434844, "pref_name": "2-(2-CHLORO-4-(4-FLUOROPHENOXY)PHENYL)-1-(METHYLAMINO)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "MLEYXECALDJFKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClFN4O2/c1-21-9-18(25,10-24-12-22-11-23-24)16-7-6-15(8-17(16)19)26-14-4-2-13(20)3-5-14/h2-8,11-12,21,25H,9-10H2,1H3", "smiles": "CNCC(O)(Cn1cncn1)c2ccc(Oc3ccc(F)cc3)cc2Cl"}, {"compound_id": 3212171, "pref_name": "BUTYL 2-ETHYLHEXANOATE", "inchikey": "USPADFUBVAGYOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-4-7-9-11(6-3)12(13)14-10-8-5-2/h11H,4-10H2,1-3H3", "smiles": "O=C(OCCCC)C(CC)CCCC"}, {"compound_id": 3245969, "pref_name": "6-NITRO-2,4-XYLIDINE", "inchikey": "VSRYYONYIUUFFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-5-3-6(2)8(9)7(4-5)10(11)12/h3-4H,9H2,1-2H3", "smiles": "Cc1cc(c(N)c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3216784, "pref_name": "SODIUM 4-[(4-HYDROXY-1-NAPHTHYL)AZO]BENZENESULPHONATE", "inchikey": "AZLXCBPKSXFMET-UHFFFAOYSA-M", "inchi": "InChI=1/C16H12N2O4S.Na/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)c1ccc(cc1)N=Nc2ccc(O)c3ccccc23"}, {"compound_id": 3429383, "pref_name": "2-(2-CHLOROPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "GJOQLCJVWNMVOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNO/c16-13-9-5-4-8-12(13)15-17-14(10-18-15)11-6-2-1-3-7-11/h1-9,14H,10H2", "smiles": "Clc1ccccc1C2=NC(CO2)c3ccccc3"}, {"compound_id": 3440426, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(4-BROMOPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "ZTSKMWPASCRPEF-WLMJRQBISA-N", "inchi": "InChI=1S/C27H23BrO5/c1-31-18-25(27(30)32-2)24-9-4-3-6-21(24)17-33-23-8-5-7-20(16-23)26(29)15-12-19-10-13-22(28)14-11-19/h3-16,18H,17H2,1-2H3/b15-12+,25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccc(Br)cc3"}, {"compound_id": 3256434, "pref_name": "DICLOFENAC POTASSIUM [USAN:USP]", "inchikey": "KXZOIWWTXOCYKR-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H11Cl2NO2.K/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1", "smiles": "[K+].[O-]C(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl"}, {"compound_id": 3239697, "pref_name": "DEHYDROABIETYLAMINE ACETATE", "inchikey": "BFAQRUGPWJVQDA-WFBUOHSLSA-N", "inchi": "InChI=1/C20H31N.C2H4O2/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;1-2(3)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;1H3,(H,3,4)", "smiles": "CC(C)c1ccc2c(CC[C@H]3[C@](C)(CN)CCC[C@]23C)c1.CC(=O)O"}, {"compound_id": 3228223, "pref_name": "9,9-BIS(METHOXYMETHYL)FLUORENE", "inchikey": "ZWINORFLMHROGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O2/c1-18-11-17(12-19-2)15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10H,11-12H2,1-2H3", "smiles": "COCC1(COC)C2=CC=CC=C2C2=CC=CC=C12"}, {"compound_id": 3438177, "pref_name": "(Z)-2-HYDROXY-4-(1-(2-METHOXYBENZYL)-4-OXO-1,4-DIHYDROQUINOLIN-3-YL)-4-OXOBUT-2-ENOIC ACID", "inchikey": "UHKGVUWBDHSDRE-ZDLGFXPLSA-N", "inchi": "InChI=1S/C21H17NO6/c1-28-19-9-5-2-6-13(19)11-22-12-15(17(23)10-18(24)21(26)27)20(25)14-7-3-4-8-16(14)22/h2-10,12,24H,11H2,1H3,(H,26,27)/b18-10-", "smiles": "COc1ccccc1CN2C=C(C(=O)\\C=C(/O)\\C(=O)O)C(=O)c3ccccc23"}, {"compound_id": 3444380, "pref_name": "5-METHYL-1-(PYRIDIN-4-YL CARBONYL)-4-PYRAZOLINE-3-(2H)-ONE", "inchikey": "BZXGHZRQDLFHQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O2/c1-7-6-9(14)12-13(7)10(15)8-2-4-11-5-3-8/h2-6H,1H3,(H,12,14)", "smiles": "CC1=CC(=O)NN1C(=O)c2ccncc2"}, {"compound_id": 3254008, "pref_name": "A,A-DIMETHYLPIPERIDINE-1-ETHANOL", "inchikey": "SSBJNXYJAHFKJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO/c1-9(2,11)8-10-6-4-3-5-7-10/h11H,3-8H2,1-2H3", "smiles": "OC(C)(C)CN1CCCCC1"}, {"compound_id": 3456054, "pref_name": "O,O-DIMETHYL O-PHENETHYL PHOSPHOROTHIOATE", "inchikey": "HKASUZALFYNAGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O3PS/c1-11-14(15,12-2)13-9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3", "smiles": "COP(=S)(OC)OCCc1ccccc1"}, {"compound_id": 3262454, "pref_name": "45-HYDROXYYESSOTOXIN", "inchikey": "YLGRTFXOLIAICJ-JZKZVYFTSA-N", "inchi": "InChI=1S/C49H70O22S2/c1-4-24(50)22(2)8-9-25(51)47-23(3)14-31-42(69-47)21-45-49(70-31)46(52)48-44(67-45)20-35-27(68-48)7-5-6-26-32(63-35)15-33-28(60-26)10-11-29-34(64-33)16-38-36(61-29)17-40-39(65-38)18-37-41(66-40)19-43(71-73(56,57)58)30(62-37)12-13-59-72(53,54)55/h4,8-9,24-52H,1-3,5-7,10-21H2,(H,53,54,55)(H,56,57,58)/b9-8+/t24?,25-,26+,27?,28-,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46-,47+,48?,49+/m1/s1", "smiles": "C=CC(O)C(=C)/C=C/[C@@H](O)[C@H]2OC3CC4OC1CC5OC6CC7OC8CC9OC%10CC%11O[C@H](CCOS(=O)(=O)O)C(OS(=O)(=O)O)CC%11OC%10CC9OC8CC[C@H]7O[C@H]6CC[C@@H2]C5OC1[C@@H](O)[C@H]4OC3CC2=C"}, {"compound_id": 3196495, "pref_name": "SEPTENTRIONINE", "inchikey": "PXDSODACKDGKHO-MOEGOFPBSA-N", "inchi": "InChI=1S/C38H54N2O11/c1-8-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)47-4)16-15-26(46-3)37-23-17-22-25(45-2)18-36(50-7,29(23)30(22)48-5)38(44,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44H,8,13-20H2,1-7H3,(H,39,41)/t22-,23-,25+,26+,29-,30+,31-,32+,34?,35+,36-,37+,38-/m1/s1", "smiles": "[H]C12N(CC)C[C@]3(COC(=O)C4=CC=CC=C4NC(=O)CCC(=O)OC)CC[C@H](OC)[C@]11[C@@H]4C[C@H]5[C@H](OC)[C@@H]4[C@@](C[C@@H]5OC)(OC)[C@@]2(O)[C@@H](OC)[C@H]31"}, {"compound_id": 3222405, "pref_name": "9,10-ANTHRACENEDIONE, 1,1'-IMINOBIS[5-AMINO-", "inchikey": "JFWRJKSJBUGSLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H17N3O4/c29-17-9-1-5-13-21(17)25(32)15-7-3-11-19(23(15)27(13)34)31-20-12-4-8-16-24(20)28(35)14-6-2-10-18(30)22(14)26(16)33/h1-12,31H,29-30H2", "smiles": "Nc1cccc2c1C(=O)c1cccc(Nc3cccc4c3C(=O)c3c(c(N)ccc3)C4=O)c1C2=O"}, {"compound_id": 3252119, "pref_name": "IOZOMIC ACID", "inchikey": "PTZLONROPJVDRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H40I6N4O12/c1-15(45)41(5)29-23(35)21(33(51)52)25(37)31(27(29)39)43(17(3)47)11-19(49)13-55-9-7-8-10-56-14-20(50)12-44(18(4)48)32-26(38)22(34(53)54)24(36)30(28(32)40)42(6)16(2)46/h19-20,49-50H,7-14H2,1-6H3,(H,51,52)(H,53,54)", "smiles": "CN(C(C)=O)c1c(I)c(N(CC(O)COCCCCOCC(O)CN(C(C)=O)c2c(I)c(N(C)C(C)=O)c(I)c(C(O)=O)c2I)C(C)=O)c(I)c(C(O)=O)c1I"}, {"compound_id": 3243234, "pref_name": "2-ISOPROPYLNAPHTHALENE", "inchikey": "TVYVQNHYIHAJTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12/h3-10H,1-2H3", "smiles": "CC(C)c1cc2c(cccc2)cc1"}, {"compound_id": 3255338, "pref_name": "4-METHYLDECAN-1-AL", "inchikey": "UASJZAYRKLUVLT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-3-4-5-6-8-11(2)9-7-10-12/h10-11H,3-9H2,1-2H3", "smiles": "O=CCCC(C)CCCCCC"}, {"compound_id": 3221781, "pref_name": "2,2',3,3',4,4',6,6'-OCTACHLOROBIPHENYL", "inchikey": "YPDBBDKYNWRFMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl8/c13-3-1-5(15)9(17)11(19)7(3)8-4(14)2-6(16)10(18)12(8)20/h1-2H", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1C1=C(Cl)C(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3427932, "pref_name": "(E)-N-HYDROXY-3-[4-(3-TRIFLUOROMETHYL-BENZENESULFONYLAMINO)-PHENYL]-ACRYLAMIDE ", "inchikey": "PDIYZRMQLKPNAP-RMKNXTFCSA-N", "inchi": "InChI=1S/C16H13F3N2O4S/c17-16(18,19)12-2-1-3-14(10-12)26(24,25)21-13-7-4-11(5-8-13)6-9-15(22)20-23/h1-10,21,23H,(H,20,22)/b9-6+", "smiles": "ONC(=O)\\C=C\\c1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)cc1"}, {"compound_id": 3220715, "pref_name": "1-AMINOANTHRAQUINONE", "inchikey": "KHUFHLFHOQVFGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H,15H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2ccc1"}, {"compound_id": 3456745, "pref_name": "1-(3-PHENYL-3,4-DIHYDRO-2-(1H-IMIDAZOL-1-YL)QUINAZOLIN-4-YL)-PROPAN-2-ONE", "inchikey": "MWEJHMGQXQXWNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4O/c1-15(25)13-19-17-9-5-6-10-18(17)22-20(23-12-11-21-14-23)24(19)16-7-3-2-4-8-16/h2-12,14,19H,13H2,1H3", "smiles": "CC(=O)CC1N(C(=Nc2ccccc12)n3ccnc3)c4ccccc4"}, {"compound_id": 3261681, "pref_name": "FORMIC ACID, VINYL ESTER", "inchikey": "GFJVXXWOPWLRNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O2/c1-2-5-3-4/h2-3H,1H2", "smiles": "C=COC=O"}, {"compound_id": 3228642, "pref_name": "ETHYL VALERATE", "inchikey": "ICMAFTSLXCXHRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3", "smiles": "CCCCC(=O)OCC"}, {"compound_id": 2128342, "pref_name": "TALADEGIB", "inchikey": "SZBGQDXLNMELTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3", "smiles": "CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1"}, {"compound_id": 3259793, "pref_name": "DIAMMONIUM 4-HYDROXY-3-[[[[[(2-HYDROXY-5-SULPHONATOPHENYL)METHYL]AMINO]CARBAMOYL]METHYL]-5-METHYLBENZENESULPHONATE", "inchikey": "IRZAUXWWUDXQLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O9S2/c1-9-4-13(29(25,26)27)6-11(15(9)20)8-18-16(21)17-7-10-5-12(28(22,23)24)2-3-14(10)19/h2-6,19-20H,7-8H2,1H3,(H2,17,18,21)(H,22,23,24)(H,25,26,27)", "smiles": "N.N.Cc1cc(cc(CNC(=O)NCc2cc(ccc2O)[S](O)(=O)=O)c1O)[S](O)(=O)=O"}, {"compound_id": 3202134, "pref_name": "PRALNACASAN", "inchikey": "CXAGHAZMQSCAKJ-WAHHBDPQSA-N", "inchi": "InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1", "smiles": "CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12"}, {"compound_id": 3450806, "pref_name": "2-PHENETHYLOXY-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "BJRJCCIIWJGDLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15O3PS/c20-19(16-11-10-13-6-2-1-3-7-13)17-12-14-8-4-5-9-15(14)18-19/h1-9H,10-12H2", "smiles": "S=P1(OCCc2ccccc2)OCc3ccccc3O1"}, {"compound_id": 3455203, "pref_name": "N-((3,5-DICHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENYL)(METHYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "YFULWRUONUHFEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11Cl3F5N3O3/c1-32(20(34)31-18(33)16-14(25)3-2-4-15(16)26)10-6-11(22)17(12(23)7-10)35-19-13(24)5-9(8-30-19)21(27,28)29/h2-8H,1H3,(H,31,33,34)", "smiles": "CN(C(=O)NC(=O)c1c(F)cccc1F)c2cc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c(Cl)c2"}, {"compound_id": 3235761, "pref_name": "SODIUM 3-(METHACRYLOYLOXY)PROPANE-1-SULFONATE", "inchikey": "QGRSLAYMCFPMHW-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H12O5S.Na/c1-6(2)7(8)12-4-3-5-13(9,10)11;/h1,3-5H2,2H3,(H,9,10,11);/q;+1/p-1", "smiles": "CC(=C)C(=O)OCCCS(=O)(=O)[O-].[Na+]"}, {"compound_id": 3249786, "pref_name": "N-PENTYL-N'-NITRO-N-NITROSOGUANIDINE", "inchikey": "OKMNBMCHWAWZBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13N5O3/c1-2-3-4-5-10(9-12)6(7)8-11(13)14/h2-5H2,1H3,(H2,7,8)", "smiles": "CCCCCN(N=O)/C(=N/[N+](=O)[O-])/N"}, {"compound_id": 3204299, "pref_name": "3-METHOXY-4-METHYL-BENZOES\u00c3\u00a4UREMETHYLESTER", "inchikey": "LLEXCSBUSVRBCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7-4-5-8(10(11)13-3)6-9(7)12-2/h4-6H,1-3H3", "smiles": "COC(=O)c1ccc(C)c(OC)c1"}, {"compound_id": 3236937, "pref_name": "NITAZOXANIDE", "inchikey": "YQNQNVDNTFHQSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)", "smiles": "CC(=O)Oc1c(cccc1)C(=O)Nc1ncc(s1)[N+](=O)[O-]"}, {"compound_id": 3260407, "pref_name": "5-FLUOROANTHRANILIC ACID", "inchikey": "FPQMGQZTBWIHDN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)", "smiles": "O=C(O)C1=CC(F)=CC=C1N"}, {"compound_id": 3222985, "pref_name": "4,6-DIPHENYLTHIENO[3,4-D]-1,3-DIOXOL-2-ONE 5,5-DIOXIDE", "inchikey": "UEOYFCIGZWQXTP-UHFFFAOYSA-N", "inchi": "InChI=1/C17H10O5S/c18-17-21-13-14(22-17)16(12-9-5-2-6-10-12)23(19,20)15(13)11-7-3-1-4-8-11/h1-10H", "smiles": "O=C1OC=2C(O1)=C(C=3C=CC=CC3)S(=O)(=O)C2C=4C=CC=CC4"}, {"compound_id": 3221479, "pref_name": "IMPROMIDINE", "inchikey": "MURRAGMMNAYLNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N7S/c1-11-13(21-10-19-11)8-22-6-5-18-14(15)17-4-2-3-12-7-16-9-20-12/h7,9-10H,2-6,8H2,1H3,(H,16,20)(H,19,21)(H3,15,17,18)", "smiles": "[Cl-].[Cl-].[Cl-].Cc1[nH]cnc1CSCCNC(N)=NCCCc2[nH]cnc2.[H+].[H+].[H+]"}, {"compound_id": 2124604, "pref_name": "METAXALONE", "inchikey": "IMWZZHHPURKASS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)", "smiles": "Cc1cc(C)cc(OCC2CNC(=O)O2)c1"}, {"compound_id": 3452421, "pref_name": "4-[(2-(1H-BENZO[D]IMIDAZOL-2-YL)PHENYL)CARBAMOYL]PHENYL-4-METHYLBENZENESULFONATE", "inchikey": "JFLUTRGNTOGZFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21N3O4S/c1-18-10-16-21(17-11-18)35(32,33)34-20-14-12-19(13-15-20)27(31)30-23-7-3-2-6-22(23)26-28-24-8-4-5-9-25(24)29-26/h2-17H,1H3,(H,28,29)(H,30,31)", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)C(=O)Nc3ccccc3c4nc5ccccc5[nH]4"}, {"compound_id": 2319629, "pref_name": "SECOBARBITAL", "inchikey": "KQPKPCNLIDLUMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)", "smiles": "C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O"}, {"compound_id": 3220884, "pref_name": "4-HYDROXY-3-[[2-METHOXY-5-METHYL-4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "YQBOWOWUYDBPPK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N2O14S4/c1-11-7-15(16(35-2)10-17(11)37(24,25)6-5-36-40(32,33)34)21-22-19-18(39(29,30)31)9-12-8-13(38(26,27)28)3-4-14(12)20(19)23/h3-4,7-10,23H,5-6H2,1-2H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)", "smiles": "O=S(=O)(O)OCCS(=O)(=O)C1=CC(OC)=C(N=NC2=C(O)C3=CC=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)C=C1C"}, {"compound_id": 3241899, "pref_name": "3,6-DIHYDRO-4-METHYL-2-PHENYL-2H-PYRAN", "inchikey": "SWOPLXXJAVYFPY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3", "smiles": "O1CC=C(C)CC1C=2C=CC=CC2"}, {"compound_id": 3439315, "pref_name": "1-(2-(2-BROMOPHENYL)-7-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-N,N-DIMETHYLMETHANAMINE", "inchikey": "PATVUXRMLYUUHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18BrN3/c1-12-8-9-21-15(11-20(2)3)17(19-16(21)10-12)13-6-4-5-7-14(13)18/h4-10H,11H2,1-3H3", "smiles": "CN(C)Cc1c(nc2cc(C)ccn12)c3ccccc3Br"}, {"compound_id": 3194230, "pref_name": "2-METHYL-2-NONYL-1,3-DIOXOLANE", "inchikey": "VMEIDKJDTJZURE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-13(2)14-11-12-15-13/h3-12H2,1-2H3", "smiles": "CCCCCCCCCC1(C)OCCO1"}, {"compound_id": 3217417, "pref_name": "(2S)-1-{N-[(5R,7S)-3-HYDROXYTRICYCLO[3.3.1.1~3,7~]DECAN-1-YL]GLYCYL}(2,5,5-~2~H_3_)PYRROLIDINE-2-CARBONITRILE", "inchikey": "SYOKIDBDQMKNDQ-COZVPQRFSA-N", "inchi": "InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16?,17?/m0/s1/i3D2,14D", "smiles": "[2H]C1([2H])CC[C@@]([2H])(C#N)N1C(=O)CNC12C[C@H]3C[C@H](CC(O)(C3)C1)C2"}, {"compound_id": 3260074, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXANONATETRACONTAN-1-OL", "inchikey": "RWMRTESQCAXGCH-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2127828, "pref_name": "PICLOZOTAN", "inchikey": "URMTUEWUIGOJBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2", "smiles": "O=C1c2ccccc2OC=C(Cl)N1CCCCN1CC=C(c2ccccn2)CC1"}, {"compound_id": 3442965, "pref_name": "RAC-METHYL 5-(4-(4,4-DIPHENYLPIPERIDIN-1-YL)BUTYLCARBAMOYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "QLEBWGUVVZDUGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H42N4O5/c1-26-32(34(33(27(2)39-26)36(43)46-3)28-16-18-31(19-17-28)41(44)45)35(42)38-22-10-11-23-40-24-20-37(21-25-40,29-12-6-4-7-13-29)30-14-8-5-9-15-30/h4-9,12-19,34,39H,10-11,20-25H2,1-3H3,(H,38,42)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C"}, {"compound_id": 3202140, "pref_name": "CARBAMIC ACID, (4-PHENYL-4-PIPERIDYL)METHYL-, ETHYL ESTER", "inchikey": "SGQKAQRPCIENHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O2/c1-2-19-14(18)17-12-15(8-10-16-11-9-15)13-6-4-3-5-7-13/h3-7,16H,2,8-12H2,1H3,(H,17,18)", "smiles": "CCOC(=O)NCC1(CCNCC1)c1ccccc1"}, {"compound_id": 3239339, "pref_name": "2,6,10-TRIMETHYLUNDECANOIC ACID", "inchikey": "QFIWFUDXERFOIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16)", "smiles": "CC(C)CCCC(C)CCCC(C)C(O)=O"}, {"compound_id": 3454350, "pref_name": "2-CHLORO-N-(2-ETHYL-2,4-DIMETHYL-4H-BENZO[D][1,3]DIOXIN-8-YL)NICOTINAMIDE", "inchikey": "ZYNSABAKIVOKFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O3/c1-4-18(3)23-11(2)12-7-5-9-14(15(12)24-18)21-17(22)13-8-6-10-20-16(13)19/h5-11H,4H2,1-3H3,(H,21,22)", "smiles": "CCC1(C)OC(C)c2cccc(NC(=O)c3cccnc3Cl)c2O1"}, {"compound_id": 3232154, "pref_name": "1-(2-CHLOROPHENYL)PIPERAZIN-2-ONE", "inchikey": "QMIBLRDYVHXODO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2O/c11-8-3-1-2-4-9(8)13-6-5-12-7-10(13)14/h1-4,12H,5-7H2", "smiles": "ClC1=C(C=CC=C1)N1CCNCC1=O"}, {"compound_id": 3448438, "pref_name": "(E)-1-BUTYL-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "ZTOJHAJAAPTGQP-GZTJUZNOSA-N", "inchi": "InChI=1S/C16H16N4O3/c1-2-3-10-19-14-7-5-4-6-13(14)18-16(19)17-11-12-8-9-15(23-12)20(21)22/h4-9,11H,2-3,10H2,1H3/b17-11+", "smiles": "CCCCn1c(\\N=C\\c2oc(cc2)[N+](=O)[O-])nc3ccccc13"}, {"compound_id": 3430099, "pref_name": "PENTENAL", "inchikey": "DTCCTIQRPGSLPT-ONEGZZNKSA-N", "inchi": "InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+", "smiles": "CC\\C=C\\C=O"}, {"compound_id": 3210872, "pref_name": "C15 ALCOHOL, 2 EO, 3 PO", "inchikey": "NAKQBLYZSUJXTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-31-23-26(2)33-25-28(4)34-24-27(3)32-22-21-30-20-18-29/h26-29H,5-25H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCOCC(OCC(OCC(C)OCCOCCO)C)C"}, {"compound_id": 2319010, "pref_name": "FORMALDEHYDE", "inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2O/c1-2/h1H2", "smiles": "C=O"}, {"compound_id": 2320615, "pref_name": "RETAGLIPTIN", "inchikey": "WIIAMRXFUJLYEF-SNVBAGLBSA-N", "inchi": "InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/t10-/m1/s1", "smiles": "COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2"}, {"compound_id": 3229121, "pref_name": "3,5-DI-TERT-BUTYL-4-HYDROXYBENZALDEHYDE", "inchikey": "DOZRDZLFLOODMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3", "smiles": "CC(C)(C)c1cc(C=O)cc(c1O)C(C)(C)C"}, {"compound_id": 3431842, "pref_name": "2-HYDRAZINYL-6-METHYLBENZO[D]THIAZOLE ", "inchikey": "FKQJZJBFHUUYBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3S/c1-5-2-3-6-7(4-5)12-8(10-6)11-9/h2-4H,9H2,1H3,(H,10,11)", "smiles": "Cc1ccc2nc(NN)sc2c1"}, {"compound_id": 3229346, "pref_name": "TRISODIUM 4,5-DIHYDROXY-3-(4-SULPHONATOPHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "AEHGQXKBQBMQEK-UHFFFAOYSA-K", "inchi": "InChI=1/C16H12N2O11S3.3Na/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23;;;/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C(O)=C3C(O)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1"}, {"compound_id": 3253086, "pref_name": "4,5-DICHLORO-2-OCTYL-3(2H)-ISOTHIAZOLONE", "inchikey": "PORQOHRXAJJKGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3", "smiles": "O=c1c(Cl)c(Cl)sn1CCCCCCCC"}, {"compound_id": 3214564, "pref_name": "1,1-DIMETHYL-4-PHENYLPIPERAZINIUM IODIDE", "inchikey": "XFZJGFIKQCCLGK-UHFFFAOYSA-M", "inchi": "InChI=1/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=CC(=CC1)N2CC[N+](C)(C)CC2"}, {"compound_id": 3448306, "pref_name": "2-((4-CHLOROPHENOXY)METHYL)-5-(2,4-DICHLOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "MQNOOTXKEMPJEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl3N2O2/c16-9-1-4-11(5-2-9)21-8-14-19-20-15(22-14)12-6-3-10(17)7-13(12)18/h1-7H,8H2", "smiles": "Clc1ccc(OCc2oc(nn2)c3ccc(Cl)cc3Cl)cc1"}, {"compound_id": 3432740, "pref_name": "2-(2-CHLOROPHENYL)-5-NITRO-1H-BENZIMIDAZOLE ", "inchikey": "ZBZLCLVWHXJPHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN3O2/c14-10-4-2-1-3-9(10)13-15-11-6-5-8(17(18)19)7-12(11)16-13/h1-7H,(H,15,16)", "smiles": "[O-][N+](=O)c1ccc2nc([nH]c2c1)c3ccccc3Cl"}, {"compound_id": 3204946, "pref_name": "4'-BROMO-4-CHLOROBUTYROPHENONE", "inchikey": "WJKPUMBLABGUCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10BrClO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2,7H2", "smiles": "ClCCCC(=O)c1ccc(Br)cc1"}, {"compound_id": 3450306, "pref_name": "N-(2-(HEPTAN-2-YL)THIOPHEN-3-YL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "BPKDZDSMBDMZCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22F3N3OS/c1-4-5-6-7-11(2)14-13(8-9-25-14)21-16(24)12-10-23(3)22-15(12)17(18,19)20/h8-11H,4-7H2,1-3H3,(H,21,24)", "smiles": "CCCCCC(C)c1sccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3435725, "pref_name": "N-[4-(4-CHLOROPHENYL)-THIAZOL-2-YL]-N'-(2-METHYLPHENYL)-[1,3,4]THIADIAZOLE-2,5-DIAMINE", "inchikey": "AXIIVYFXVPYKEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN5S2/c1-11-4-2-3-5-14(11)20-17-23-24-18(26-17)22-16-21-15(10-25-16)12-6-8-13(19)9-7-12/h2-10H,1H3,(H,20,23)(H,21,22,24)", "smiles": "Cc1ccccc1Nc2nnc(Nc3nc(cs3)c4ccc(Cl)cc4)s2"}, {"compound_id": 3257051, "pref_name": "3-[[(2-METHYLPHENYL)AMINO]CARBONYL]-2-NAPHTHYL CHLOROACETATE", "inchikey": "FMVKYSCWHDVMGO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16ClNO3/c1-13-6-2-5-9-17(13)22-20(24)16-10-14-7-3-4-8-15(14)11-18(16)25-19(23)12-21/h2-11H,12H2,1H3,(H,22,24)", "smiles": "O=C(OC1=CC=2C=CC=CC2C=C1C(=O)NC=3C=CC=CC3C)CCl"}, {"compound_id": 3443785, "pref_name": "N-(4-METHYL-2-PYRIDYL)-2-[6-(2-FLUOROBENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "DUNLEFJGQYOGPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16FN3O3S/c1-13-8-9-24-19(10-13)25-20(27)12-26-17-7-6-14(11-18(17)30-22(26)29)21(28)15-4-2-3-5-16(15)23/h2-11H,12H2,1H3,(H,24,25,27)", "smiles": "Cc1ccnc(NC(=O)CN2C(=O)Sc3cc(ccc23)C(=O)c4ccccc4F)c1"}, {"compound_id": 3238671, "pref_name": "N-[2-HYDROXY-3-[(2-HYDROXY-4-NITROPHENYL)AZO]-5-METHYLPHENYL]ACETAMIDE", "inchikey": "LCXSDCUGFKKXKT-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N4O5/c1-8-5-12(16-9(2)20)15(22)13(6-8)18-17-11-4-3-10(19(23)24)7-14(11)21/h3-7,21-22H,1-2H3,(H,16,20)", "smiles": "O=C(NC1=CC(=CC(N=NC2=CC=C(C=C2O)[N+](=O)[O-])=C1O)C)C"}, {"compound_id": 3221877, "pref_name": "3-AMINO-ALPHA-(METHYLAMINO)TOLUENE-4-SULPHONIC ACID", "inchikey": "RCSKWERUNIWHAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O3S/c1-10-5-6-2-3-8(7(9)4-6)14(11,12)13/h2-4,10H,5,9H2,1H3,(H,11,12,13)", "smiles": "CNCc1cc(N)c(cc1)S(=O)(=O)O"}, {"compound_id": 3203631, "pref_name": "2-NITRO-4-(TRIFLUOROMETHYL)PHENOL", "inchikey": "XZEDEVRSUANQEM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H", "smiles": "O=[N+]([O-])C1=CC(=CC=C1O)C(F)(F)F"}, {"compound_id": 3227470, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 3-AMINO-", "inchikey": "XFXOLBNQYFRSLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO2/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6H,12H2,(H,13,14)", "smiles": "C1=CC=C2C=C(C(=CC2=C1)C(=O)O)N"}, {"compound_id": 3438175, "pref_name": "2-ISOPROPYL-5-METHYLPHENYL [1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]ACETATE", "inchikey": "QJYHEBAGWILBBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28ClNO4/c1-17(2)23-12-6-18(3)14-27(23)35-28(32)16-24-19(4)31(26-13-11-22(34-5)15-25(24)26)29(33)20-7-9-21(30)10-8-20/h6-15,17H,16H2,1-5H3", "smiles": "COc1ccc2c(c1)c(CC(=O)Oc3cc(C)ccc3C(C)C)c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3211996, "pref_name": "L-THYRONINE", "inchikey": "KKCIOUWDFWQUBT-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1", "smiles": "N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O"}, {"compound_id": 3221250, "pref_name": "1-(P-IODOPHENYL)-5-(P-NITROPHENYL)-3-PHENYLFORMAZAN", "inchikey": "BWJJSYVJOLHQFF-GECZPBSJSA-N", "inchi": "InChI=1/C19H14IN5O2/c20-15-6-8-16(9-7-15)21-23-19(14-4-2-1-3-5-14)24-22-17-10-12-18(13-11-17)25(26)27/h1-13,21H", "smiles": "O=[N+]([O-])C1=CC=C(N=NC(=NNC2=CC=C(I)C=C2)C=3C=CC=CC3)C=C1"}, {"compound_id": 3446416, "pref_name": "3-BENZYL-4-CHLORO-7-METHYL-2-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDINE", "inchikey": "OULJHLHNNVBFRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3/c1-15-10-11-17-19(22)18(14-16-8-4-2-5-9-16)21(24-20(17)23-15)25-12-6-3-7-13-25/h2,4-5,8-11H,3,6-7,12-14H2,1H3", "smiles": "Cc1ccc2c(Cl)c(Cc3ccccc3)c(nc2n1)N4CCCCC4"}, {"compound_id": 3239193, "pref_name": "1,4-BIS[4-(4-CHLOROPHENOXY)ANILINO]ANTHRAQUINONE", "inchikey": "VBYVRBWNRUQDMH-UHFFFAOYSA-N", "inchi": "InChI=1/C38H24Cl2N2O4/c39-23-5-13-27(14-6-23)45-29-17-9-25(10-18-29)41-33-21-22-34(36-35(33)37(43)31-3-1-2-4-32(31)38(36)44)42-26-11-19-30(20-12-26)46-28-15-7-24(40)8-16-28/h1-22,41-42H", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(OC5=CC=C(Cl)C=C5)C=C4)C13)NC6=CC=C(OC7=CC=C(Cl)C=C7)C=C6"}, {"compound_id": 3439132, "pref_name": "N-{5-[(3,4,5-TRIMETHOXYPHENYL)METHYLENE]-2-(4-HYDROXYPHENYL)-4-OXO-(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}CARBOXAMIDE", "inchikey": "AYTRVVVWVIRJHP-NHYZDEDTSA-N", "inchi": "InChI=1S/C41H34N4O7S/c1-24-9-11-26(12-10-24)37-42-32-8-6-5-7-31(32)39(48)44(37)29-17-13-27(14-18-29)38(47)43-45-40(49)35(53-41(45)28-15-19-30(46)20-16-28)23-25-21-33(50-2)36(52-4)34(22-25)51-3/h5-23,41,46H,1-4H3,(H,43,47)/b35-23-", "smiles": "COc1cc(\\C=C\\2/SC(N(NC(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccc(C)cc6)C2=O)c7ccc(O)cc7)cc(OC)c1OC"}, {"compound_id": 2127937, "pref_name": "PROTRIPTYLINE", "inchikey": "BWPIARFWQZKAIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3", "smiles": "CNCCCC1c2ccccc2C=Cc2ccccc21"}, {"compound_id": 3457623, "pref_name": "2-(3-(4-(BENZO[D]THIAZOL-2-YL)PIPERAZIN-1-YL)PROPYLTHIO)-5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "MKFGLDFMWIFEEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O2S2/c1-29-18-9-7-17(8-10-18)21-25-26-23(30-21)31-16-4-11-27-12-14-28(15-13-27)22-24-19-5-2-3-6-20(19)32-22/h2-3,5-10H,4,11-16H2,1H3", "smiles": "COc1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4nc5ccccc5s4)nn2"}, {"compound_id": 3444284, "pref_name": "2-OXO-2-(5-PHENYL-3-(THIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHYL MORPHOLINE-4-CARBODITHIOATE", "inchikey": "GCWSFTRKSPNNTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O2S3/c24-19(14-28-20(26)22-8-10-25-11-9-22)23-17(15-5-2-1-3-6-15)13-16(21-23)18-7-4-12-27-18/h1-7,12,17H,8-11,13-14H2", "smiles": "O=C(CSC(=S)N1CCOCC1)N2N=C(CC2c3ccccc3)c4cccs4"}, {"compound_id": 3246811, "pref_name": "7-AMINONITRAZEPAM", "inchikey": "OYOUQHVDCKOOAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9,16H2,(H,18,19)", "smiles": "Nc1ccc2NC(=O)CN=C(c3ccccc3)c2c1"}, {"compound_id": 3460512, "pref_name": "N-(3-TRIFLUOROMETHYLBENZYL)-2-[(3-METHYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "HYBKDIOTTBHCTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F3N5O2S/c1-12-19(31)27-18-15-7-2-3-8-16(15)26-20(29(18)28-12)32-11-17(30)25-10-13-5-4-6-14(9-13)21(22,23)24/h2-9H,10-11H2,1H3,(H,25,30)", "smiles": "CC1=NN2C(=Nc3ccccc3C2=NC1=O)SCC(=O)NCc4cccc(c4)C(F)(F)F"}, {"compound_id": 3238187, "pref_name": "4-CARBETHOXYBUTYROLACTONE", "inchikey": "MJQGWRVDIFBMNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O4/c1-2-10-7(9)5-3-4-6(8)11-5/h5H,2-4H2,1H3", "smiles": "CCOC(=O)C1CCC(=O)O1"}, {"compound_id": 3210973, "pref_name": "1-(DIAMINOMETHYLIDENE)-2-(HYDROXYMETHYL)GUANIDINE (METFORMIN MET 3 - 131)", "inchikey": "HINMRYNBNXOXJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9N5O/c4-2(5)8-3(6)7-1-9/h9H,1H2,(H6,4,5,6,7,8)", "smiles": "N(CO)C(NC(N)=N)=N"}, {"compound_id": 3237377, "pref_name": "2-(2-CHLOROBENZOYL)-4-CHLORO-N-METHYL-N-GLYCYLGLYCINANILIDE", "inchikey": "QWRJZSSHFUBRGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)11-6-7-15(20)13(8-11)18(26)12-4-2-3-5-14(12)19/h2-8H,9-10,21H2,1H3,(H,22,24)", "smiles": "CN(C(=O)CNC(=O)CN)c1ccc(Cl)c(c1)C(=O)c2ccccc2Cl"}, {"compound_id": 3215279, "pref_name": "TRISODIUM 7-[[4-CHLORO-6-[PHENYL(SULPHONATOMETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(4-METHYL-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "LSRKOPSOXHHRGR-UHFFFAOYSA-K", "inchi": "InChI=1/C27H22ClN7O10S3.3Na/c1-15-7-10-20(21(11-15)47(40,41)42)33-34-23-22(48(43,44)45)13-16-12-17(8-9-19(16)24(23)36)29-26-30-25(28)31-27(32-26)35(14-46(37,38)39)18-5-3-2-4-6-18;;;/h2-13,36H,14H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)CS(=O)(=O)[O-])C"}, {"compound_id": 3224450, "pref_name": "N,N-DIBENZYLPYRIDINE-4-METHYLAMINE", "inchikey": "BPLXDKVKYBVOAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2/c1-3-7-18(8-4-1)15-22(16-19-9-5-2-6-10-19)17-20-11-13-21-14-12-20/h1-14H,15-17H2", "smiles": "C(N(Cc1ccccc1)Cc1ccncc1)c1ccccc1"}, {"compound_id": 3431949, "pref_name": "4-CHLORO-3,7-DIMETHYL-2-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDINE ", "inchikey": "FAVTWGFHIVCUTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3/c1-10-6-7-12-13(16)11(2)15(18-14(12)17-10)19-8-4-3-5-9-19/h6-7H,3-5,8-9H2,1-2H3", "smiles": "Cc1ccc2c(Cl)c(C)c(nc2n1)N3CCCCC3"}, {"compound_id": 3229313, "pref_name": "TSTU", "inchikey": "YEBLHMRPZHNTEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N3O3/c1-10(2)9(11(3)4)15-12-7(13)5-6-8(12)14/h5-6H2,1-4H3/q+1", "smiles": "F[B-](F)(F)F.CN(C)C(ON1C(=O)CCC1=O)=[N+](C)C"}, {"compound_id": 3230536, "pref_name": "ACETAMIDE, N-(2-METHOXY-5-NITROPHENYL)-", "inchikey": "LNEITKYWXMCTLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O4/c1-6(12)10-8-5-7(11(13)14)3-4-9(8)15-2/h3-5H,1-2H3,(H,10,12)", "smiles": "COc1ccc(cc1NC(=O)C)[N+](=O)[O-]"}, {"compound_id": 3192817, "pref_name": "2-AMINO-4-NITROPHENOL", "inchikey": "VLZVIIYRNMWPSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2", "smiles": "Nc1cc(ccc1O)[N+]([O-])=O"}, {"compound_id": 3227188, "pref_name": "2-CHLORO-5-NITRO-N-HYDROXYETHYL-P-PHENYLENEDIAMINE", "inchikey": "QNJWQAYYVNKOKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN3O3/c9-5-3-6(10)8(12(14)15)4-7(5)11-1-2-13/h3-4,11,13H,1-2,10H2", "smiles": "Nc1cc(Cl)c(NCCO)cc1[N+]([O-])=O"}, {"compound_id": 3452271, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-9A,11A-DIMETHYL-1-(2,4,6-TRIISOPROPYLBENZOYL)-3,3A,3B,4,5,8,9,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDIN-7(2H)-ONE", "inchikey": "UKYYVYAVVDHSBL-FUMCBKCWSA-N", "inchi": "InChI=1S/C34H49NO2/c1-19(2)22-15-24(20(3)4)31(25(16-22)21(5)6)32(37)29-10-9-27-26-18-35-30-17-23(36)11-13-34(30,8)28(26)12-14-33(27,29)7/h15-17,19-21,26-29,35H,9-14,18H2,1-8H3/t26-,27-,28-,29+,33-,34+/m0/s1", "smiles": "CC(C)c1cc(C(C)C)c(C(=O)[C@H]2CC[C@H]3[C@@H]4CNC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c(c1)C(C)C"}, {"compound_id": 3211637, "pref_name": "3-BUTYLTETRAHYDRO-2,4,6-TRIOXO-2H-PYRIMIDINE-1-ACETIC ACID", "inchikey": "QRISBXMPYXNSJX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O5/c1-2-3-4-11-7(13)5-8(14)12(10(11)17)6-9(15)16/h2-6H2,1H3,(H,15,16)", "smiles": "O=C(O)CN1C(=O)N(C(=O)CC1=O)CCCC"}, {"compound_id": 3197013, "pref_name": "DIBUTYLBIS(MYRISTOYLOXY)STANNANE", "inchikey": "CSCQRXVSACSECP-UHFFFAOYSA-L", "inchi": "InChI=1/2C14H28O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;2*1-3-4-2;/h2*2-13H2,1H3,(H,15,16);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC36H72O4Sn/c1-5-9-13-15-17-19-21-23-25-27-29-31-35(37)39-41(33-11-7-3,34-12-8-4)40-36(38)32-30-28-26-24-22-20-18-16-14-10-6-2/h5-34H2,1-4H3", "smiles": "O=C(O[Sn](OC(=O)CCCCCCCCCCCCC)(CCCC)CCCC)CCCCCCCCCCCCC"}, {"compound_id": 3454727, "pref_name": "2-(BENZYL(METHYL)AMINO)-5,5-DIMETHYLTHIAZOL-4(5H)-ONE", "inchikey": "TVFQIZYUOXCXDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2OS/c1-13(2)11(16)14-12(17-13)15(3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3", "smiles": "CN(Cc1ccccc1)C2=NC(=O)C(C)(C)S2"}, {"compound_id": 3232836, "pref_name": "3-METHYLBUTANE-2-THIOL", "inchikey": "BFLXFRNPNMTTAA-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3", "smiles": "SC(C)C(C)C"}, {"compound_id": 3456476, "pref_name": "(3AR,4R,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 4-NITROBENZOATE", "inchikey": "KBFBBFAOHRKCDH-JYIOINSGSA-N", "inchi": "InChI=1S/C30H29NO11/c1-36-21-12-18-19(13-22(21)37-2)27(42-29(32)15-6-8-17(9-7-15)31(34)35)20-14-41-30(33)26(20)25(18)16-10-23(38-3)28(40-5)24(11-16)39-4/h6-13,20,25-27H,14H2,1-5H3/t20-,25+,26-,27-/m0/s1", "smiles": "COc1cc2[C@H](OC(=O)c3ccc(cc3)[N+](=O)[O-])[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c2cc1OC"}, {"compound_id": 3231006, "pref_name": "3-MERCAPTOBUTAN-2-ONE", "inchikey": "XLMPYCGSRHSSSX-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3", "smiles": "O=C(C)C(S)C"}, {"compound_id": 3258805, "pref_name": "TETRAETHYLAMMONIUM HYDROXIDE", "inchikey": "LRGJRHZIDJQFCL-UHFFFAOYSA-M", "inchi": "InChI=1/C8H20N.H2O/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H2/q+1;/p-1", "smiles": "[OH-].CC[N+](CC)(CC)CC"}, {"compound_id": 3246696, "pref_name": "SITOSTEROL", "inchikey": "KZJWDPNRJALLNS-BWRKXDIJSA-N", "inchi": "InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23?,24+,25-,26+,27+,28+,29-/m1/s1", "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C"}, {"compound_id": 3197516, "pref_name": "METHYL 5-BROMOSALICYLATE", "inchikey": "FJYDBKPPGRZSOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3", "smiles": "COC(=O)c1c(O)ccc(Br)c1"}, {"compound_id": 3213155, "pref_name": "1,6-DICHLOROCYCLOOCTADIEN", "inchikey": "KBTPRKBSGQDFGW-FCXRPNKRSA-N", "inchi": "InChI=1S/C8H10Cl2/c9-7-3-1-2-4-8(10)6-5-7/h3-4H,1-2,5-6H2/b7-3+,8-4+", "smiles": "ClC/1=C/CCC=C(Cl)/CC1"}, {"compound_id": 3252829, "pref_name": "DEMETON-O", "inchikey": "DGLIBALSRMUQDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O3PS2/c1-4-9-12(13,10-5-2)11-7-8-14-6-3/h4-8H2,1-3H3", "smiles": "CCOP(=S)(OCC)OCCSCC"}, {"compound_id": 3211685, "pref_name": "BOC-3-(3-PYRIDYL)-D-ALA-OH", "inchikey": "JLBCSWWZSSVXRQ-SNVBAGLBSA-N", "inchi": "InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)7-9-5-4-6-14-8-9/h4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/t10-/m1/s1", "smiles": "CC(C)(C)OC(=O)N[C@H](Cc1cccnc1)C([O-])=O"}, {"compound_id": 3433963, "pref_name": "1-(4-CHLOROPHENYL-3-METHYL-5-(4-METHOXYPHENYLTHIO)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-5-YLMETHYL)ETHER", "inchikey": "ZYGGQOWOJKXNJK-CCVNUDIWSA-N", "inchi": "InChI=1S/C24H20Cl2N4O2S/c1-16-22(14-28-32-15-17-3-12-23(26)27-13-17)24(33-21-10-8-20(31-2)9-11-21)30(29-16)19-6-4-18(25)5-7-19/h3-14H,15H2,1-2H3/b28-14+", "smiles": "COc1ccc(Sc2c(\\C=N\\OCc3ccc(Cl)nc3)c(C)nn2c4ccc(Cl)cc4)cc1"}, {"compound_id": 3238903, "pref_name": "MEOBENTINE", "inchikey": "SPLVKBMIQSSFFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O/c1-12-11(13-2)14-8-9-4-6-10(15-3)7-5-9/h4-7H,8H2,1-3H3,(H2,12,13,14)", "smiles": "CNC(NCc1ccc(OC)cc1)=NC.CNC(NCc2ccc(OC)cc2)=NC.O[S](O)(=O)=O"}, {"compound_id": 3220178, "pref_name": "2-[N-ETHYL-4-[(5-NITROTHIAZOL-2-YL)AZO]-M-TOLUIDINO]ETHYL ACETATE", "inchikey": "HMAJVAFLGGPIPN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H19N5O4S/c1-4-20(7-8-25-12(3)22)13-5-6-14(11(2)9-13)18-19-16-17-10-15(26-16)21(23)24/h5-6,9-10H,4,7-8H2,1-3H3", "smiles": "O=C(OCCN(C1=CC=C(N=NC2=NC=C(S2)[N+](=O)[O-])C(=C1)C)CC)C"}, {"compound_id": 3444335, "pref_name": "(2E)-3-(4-HYDROXYPHENYL-3-METHOXYPHENYL)-1-(2-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "AMWZAKGPXAYYJI-SDNWHVSQSA-N", "inchi": "InChI=1S/C22H18O4/c1-26-21-8-4-5-15(22(21)16-9-12-17(23)13-10-16)11-14-20(25)18-6-2-3-7-19(18)24/h2-14,23-24H,1H3/b14-11+", "smiles": "COc1cccc(\\C=C\\C(=O)c2ccccc2O)c1c3ccc(O)cc3"}, {"compound_id": 3239487, "pref_name": "METHYL 2-(3,5-DIOXO-4-PHENYL-2-FURYLIDENE)-2-PHENYLACETATE", "inchikey": "VPGRYOFKCNULNK-UHFFFAOYSA-N", "inchi": "InChI=1/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3", "smiles": "CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C"}, {"compound_id": 3438433, "pref_name": "(E)-2-BROMO-3',4'-DIMETHOXYCHALCONE", "inchikey": "MLXDWZFLOQPHHR-VQHVLOKHSA-N", "inchi": "InChI=1S/C17H15BrO3/c1-20-16-10-8-13(11-17(16)21-2)15(19)9-7-12-5-3-4-6-14(12)18/h3-11H,1-2H3/b9-7+", "smiles": "COc1ccc(cc1OC)C(=O)\\C=C\\c2ccccc2Br"}, {"compound_id": 3225716, "pref_name": "3-(BENZOTHIAZOL-2-YL)-7-(DIETHYLAMINO)-2-OXO-2H-1-BENZOPYRAN-4-CARBONITRILE", "inchikey": "NDKYYKABKLOOAP-UHFFFAOYSA-N", "inchi": "InChI=1/C21H17N3O2S/c1-3-24(4-2)13-9-10-14-15(12-22)19(21(25)26-17(14)11-13)20-23-16-7-5-6-8-18(16)27-20/h5-11H,3-4H2,1-2H3", "smiles": "N#CC=1C2=CC=C(C=C2OC(=O)C1C3=NC=4C=CC=CC4S3)N(CC)CC"}, {"compound_id": 3451568, "pref_name": "3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-BENZYLIDENE-2-(PHENYLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "NZSNWWPSWSYMAY-LPCFMYKTSA-N", "inchi": "InChI=1S/C24H18N4OS/c29-23-21(15-17-9-3-1-4-10-17)30-24(25-18-11-5-2-6-12-18)28(23)16-22-26-19-13-7-8-14-20(19)27-22/h1-15H,16H2,(H,26,27)/b21-15+,25-24-", "smiles": "O=C1N(Cc2nc3ccccc3[nH]2)\\C(=N\\c4ccccc4)\\S/C/1=C/c5ccccc5"}, {"compound_id": 3433772, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(4-METHOXYPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)THIAZOLE", "inchikey": "XXPASCBFURCMHK-CINXTQGDSA-N", "inchi": "InChI=1S/C15H15ClN6O3S/c1-25-11-4-2-10(3-5-11)19-20-14(22(23)24)13-17-6-7-21(13)9-12-8-18-15(16)26-12/h2-5,8,17H,6-7,9H2,1H3/b14-13+,20-19+", "smiles": "COc1ccc(cc1)N=N\\C(=C/2\\NCCN2Cc3cnc(Cl)s3)\\[N+](=O)[O-]"}, {"compound_id": 3457703, "pref_name": "3-(4-FLUOROBENZYL)-6,8-DIIODO-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "TUCCKNFZWDFNEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11FI2N2O/c1-9-20-15-13(6-12(18)7-14(15)19)16(22)21(9)8-10-2-4-11(17)5-3-10/h2-7H,8H2,1H3", "smiles": "CC1=Nc2c(I)cc(I)cc2C(=O)N1Cc3ccc(F)cc3"}, {"compound_id": 3228480, "pref_name": "TETRABUTYLANTIMONY(V) BROMIDE", "inchikey": "JVFNASPYONXEIE-UHFFFAOYSA-M", "inchi": "InChI=1S/4C4H9.BrH.Sb/c4*1-3-4-2;;/h4*1,3-4H2,2H3;1H;/q;;;;;+1/p-1", "smiles": "CCCC[Sb](Br)(CCCC)(CCCC)CCCC"}, {"compound_id": 3435170, "pref_name": "FENCHLORAZOL-ETHYL", "inchikey": "GMBRUAIJEFRHFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1nc(n(n1)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3428401, "pref_name": "N-(4'-((3-BUTYL-5-OXO-1-(5-PROPIONAMIDO-2-(TRIFLUOROMETHYL)PHENYL)-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYL)-2,5-DICHLOROBENZAMIDE ", "inchikey": "WYPIMZRCEFEPBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H31Cl2F4N5O5S/c1-3-5-10-32-44-47(30-19-24(43-33(48)4-2)14-15-27(30)36(40,41)42)35(50)46(32)20-22-12-11-21(17-29(22)39)25-8-6-7-9-31(25)53(51,52)45-34(49)26-18-23(37)13-16-28(26)38/h6-9,11-19H,3-5,10,20H2,1-2H3,(H,43,48)(H,45,49)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)c4cc(Cl)ccc4Cl)c5cc(NC(=O)CC)ccc5C(F)(F)F"}, {"compound_id": 3207803, "pref_name": "ETHANONE, 1-(4-BUTOXYPHENYL)-", "inchikey": "YYLCJWIQUFHYMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5-8H,3-4,9H2,1-2H3", "smiles": "CCCCOc1ccc(cc1)C(=O)C"}, {"compound_id": 3203391, "pref_name": "5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOYL CHLORIDE", "inchikey": "KGPHNHSAYAXSOW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H6Cl2F3NO4/c15-10-5-7(14(17,18)19)1-4-12(10)24-8-2-3-11(20(22)23)9(6-8)13(16)21/h1-6H", "smiles": "O=C(Cl)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+](=O)[O-]"}, {"compound_id": 3198370, "pref_name": "2-METHYL-2-PROPYLPROPANE-1,3-DIYL DINITRATE", "inchikey": "BLJBDLGFKNXUCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O6/c1-3-4-7(2,5-14-8(10)11)6-15-9(12)13/h3-6H2,1-2H3", "smiles": "CCCC(C)(CO[N+](=O)[O-])CO[N+](=O)[O-]"}, {"compound_id": 3254475, "pref_name": "DODECYLAMINE ACETATE", "inchikey": "HBRNMIYLJIXXEE-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC[NH3+].CC(=O)[O-]"}, {"compound_id": 3243720, "pref_name": "3-[TRIS(1-METHYLETHOXY)SILYL]PROPYL METHACRYLATE", "inchikey": "CHPNMYQJQQGAJS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O5Si/c1-12(2)16(17)18-10-9-11-22(19-13(3)4,20-14(5)6)21-15(7)8/h13-15H,1,9-11H2,2-8H3", "smiles": "O=C(OCCC[Si](OC(C)C)(OC(C)C)OC(C)C)C(=C)C"}, {"compound_id": 3242587, "pref_name": "INDAN", "inchikey": "PQNFLJBBNBOBRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2", "smiles": "C1Cc2ccccc2C1"}, {"compound_id": 3454744, "pref_name": "1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID", "inchikey": "JREJQAWGQCMSIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)", "smiles": "Cn1nccc1C(=O)O"}, {"compound_id": 3211893, "pref_name": "ALFAPROSTOL", "inchikey": "OZDSQCVLNUIYLN-BVAFDOMYSA-N", "inchi": "InChI=1/C24H38O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,7,18-23,25-27H,3-6,8-14,17H2,1H3", "smiles": "O=C(OC)CCCC=CCC1C(O)CC(O)C1C#CC(O)CCC2CCCCC2"}, {"compound_id": 3240076, "pref_name": "2-(2-PHENOXYETHOXY)ETHYL BENZOATE", "inchikey": "TZHGOJUYMUTMTF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18O4/c18-17(15-7-3-1-4-8-15)21-14-12-19-11-13-20-16-9-5-2-6-10-16/h1-10H,11-14H2", "smiles": "O=C(OCCOCCOC=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3240697, "pref_name": "SODIUM 3-[[4-ACETAMIDOPHENYL]AZO]-6-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "DOSPQUHZDXMGRZ-UHFFFAOYSA-M", "inchi": "InChI=1/C18H16N4O5S.Na/c1-10(23)20-13-4-6-14(7-5-13)21-22-17-16(28(25,26)27)8-11-2-3-12(19)9-15(11)18(17)24;/h2-9,24H,19H2,1H3,(H,20,23)(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=C(N=NC2=C(O)C3=CC(N)=CC=C3C=C2S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3208858, "pref_name": "2-CARBOXY-4,6-DINITROCHLOROBENZENE", "inchikey": "ADTKEYLCJYYHHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3ClN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)", "smiles": "OC(=O)c1cc(cc(c1Cl)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3193236, "pref_name": "VERRUCULOGEN", "inchikey": "LRXYHMMJJCTUMY-GWXUGYLUSA-N", "inchi": "InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1", "smiles": "CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C"}, {"compound_id": 3436011, "pref_name": "3-(3,4-DICHLOROPHENYL)-5-(4-METHOXYPHENYL)AMINO-6-(4-METHOXYPHENYL)THIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "MYKDYSSSQOQGFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18Cl2N4O3S2/c1-33-17-8-3-14(4-9-17)28-24-29-22-21(23(32)31(24)15-5-10-18(34-2)11-6-15)36-25(35)30(22)16-7-12-19(26)20(27)13-16/h3-13H,1-2H3,(H,28,29)", "smiles": "COc1ccc(NC2=NC3=C(SC(=S)N3c4ccc(Cl)c(Cl)c4)C(=O)N2c5ccc(OC)cc5)cc1"}, {"compound_id": 3426803, "pref_name": "(6,7-DIMETHOXY-5-METHYL-IMIDAZO[1,2-A]PYRIMIDIN-2-YL)-PHENYL-METHANONE ", "inchikey": "ZHZCDUZSCNTEMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O3/c1-10-14(21-2)15(22-3)18-16-17-12(9-19(10)16)13(20)11-7-5-4-6-8-11/h4-9H,1-3H3", "smiles": "COc1nc2nc(cn2c(C)c1OC)C(=O)c3ccccc3"}, {"compound_id": 3216793, "pref_name": "2-(PHOSPHONOOXY)ETHYL METHACRYLATE", "inchikey": "SEILKFZTLVMHRR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11O6P/c1-5(2)6(7)11-3-4-12-13(8,9)10/h1,3-4H2,2H3,(H2,8,9,10)", "smiles": "O=C(OCCOP(=O)(O)O)C(=C)C"}, {"compound_id": 3430595, "pref_name": "HELVOLIC ACID", "inchikey": "MDFZYGLOIJNNRM-OAJDADRGSA-N", "inchi": "InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1", "smiles": "C[C@H]1[C@@H]2[C@H](OC(=O)C)C(=O)[C@@]3(C)[C@@H](CC[C@H]4\\C(=C(/CCC=C(C)C)\\C(=O)O)\\[C@H](C[C@]34C)OC(=O)C)[C@@]2(C)C=CC1=O"}, {"compound_id": 3251507, "pref_name": "1-N-METHYL-5-THIOTETRAZOLE", "inchikey": "XOHZHMUQBFJTNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4N4S/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7)", "smiles": "Cn1[nH]nnc1=S"}, {"compound_id": 3458954, "pref_name": "{4-[3-(3-CHLORO-PHENYL)-2-(3-CHLORO-PHENYLIMINO)-4-OXOTHIAZOLIDIN-5-YLIDENEMETHYL]-PHENOXY}-ACETIC ACID", "inchikey": "PSCJIWSVYZZYSV-JJUHIMRNSA-N", "inchi": "InChI=1S/C24H16Cl2N2O4S/c25-16-3-1-5-18(12-16)27-24-28(19-6-2-4-17(26)13-19)23(31)21(33-24)11-15-7-9-20(10-8-15)32-14-22(29)30/h1-13H,14H2,(H,29,30)/b21-11+,27-24-", "smiles": "OC(=O)COc1ccc(\\C=C/2\\S\\C(=N/c3cccc(Cl)c3)\\N(C2=O)c4cccc(Cl)c4)cc1"}, {"compound_id": 3248217, "pref_name": "ISOPROPYLNAPHTHALENE", "inchikey": "PMPBFICDXLLSRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12/h3-10H,1-2H3", "smiles": "CC(C)c1cccc2ccccc12"}, {"compound_id": 3231457, "pref_name": "[1-(HYDROXYMETHYL)-2-[(1-OXOOCTADECYL)OXY]ETHYL] HYDROGEN 2,3-DIACETOXYSUCCINATE", "inchikey": "BSNLCQCLNQFWST-UHFFFAOYSA-N", "inchi": "InChI=1/C29H50O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(33)37-21-24(20-30)40-29(36)27(39-23(3)32)26(28(34)35)38-22(2)31/h24,26-27,30H,4-21H2,1-3H3,(H,34,35)", "smiles": "O=C(OC(C(=O)O)C(OC(=O)C)C(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC)C"}, {"compound_id": 3242480, "pref_name": "4-[[5-(ACETYLAMINO)-2-CHLORO-4-METHYLPHENYL]AZO]-N-(7-CHLORO-2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "CUNXFAPHUFACLF-UHFFFAOYSA-N", "inchi": "InChI=1/C27H20Cl2N6O4/c1-12-7-18(28)21(11-20(12)30-13(2)36)34-35-23-16-6-4-3-5-14(16)8-17(25(23)37)26(38)31-15-9-19(29)24-22(10-15)32-27(39)33-24/h3-11,37H,1-2H3,(H,30,36)(H,31,38)(H2,32,33,39)", "smiles": "O=C1NC2=CC(=CC(Cl)=C2N1)NC(=O)C3=CC=4C=CC=CC4C(N=NC=5C=C(NC(=O)C)C(=CC5Cl)C)=C3O"}, {"compound_id": 3222260, "pref_name": "PERBROMOPHENYL 3-METHYL-2-BUTENOATE", "inchikey": "YIEYHONIUQPZAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7Br5O2/c1-4(2)3-5(17)18-11-9(15)7(13)6(12)8(14)10(11)16/h3H,1-2H3", "smiles": "CC(=CC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br)C"}, {"compound_id": 3256506, "pref_name": "[2-[3-[2-HYDROXY-5-[(PHENYLSULPHONYL)AMINO]PHENYL]-3-OXO-1-PROPENYL]PHENOXY]ACETIC ACID", "inchikey": "KBTTYCJNTVGMIL-UHFFFAOYSA-N", "inchi": "InChI=1/C23H19NO7S/c25-20(12-10-16-6-4-5-9-22(16)31-15-23(27)28)19-14-17(11-13-21(19)26)24-32(29,30)18-7-2-1-3-8-18/h1-14,24,26H,15H2,(H,27,28)", "smiles": "O=C(O)COC=1C=CC=CC1C=CC(=O)C2=CC(=CC=C2O)NS(=O)(=O)C=3C=CC=CC3"}, {"compound_id": 3236234, "pref_name": "N-(2-HYDROXYDODECYL)-N,N-DIMETHYL-BENZENEMETHANAMINIUM BENZOATE (1:1)", "inchikey": "ZAUATMGOLMYDNR-UHFFFAOYNA-M", "inchi": "InChI=1/C21H38NO.C7H6O2/c1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20;8-7(9)6-4-2-1-3-5-6/h11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1", "smiles": "C(C1=CC=CC=C1)(=O)[O-].C(C1=CC=CC=C1)[N+](C)(C)CC(CCCCCCCCCC)O"}, {"compound_id": 2124950, "pref_name": "PERGOLIDE MESYLATE", "inchikey": "UWCVGPLTGZWHGS-ZORIOUSZSA-N", "inchi": "InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1", "smiles": "CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O"}, {"compound_id": 3230823, "pref_name": "SODIUM 2-METHOXYETHYL [(4-METHYLPHENYL)SULPHONYL]CARBAMATE", "inchikey": "XKLAGZBXKUOGHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO5S.Na/c1-9-3-5-10(6-4-9)18(14,15)12-11(13)17-8-7-16-2;/h3-6H,7-8H2,1-2H3,(H,12,13);/q;+1", "smiles": "[Na+].O=C(OCCOC)NS(=O)(=O)C1=CC=C(C=C1)C"}, {"compound_id": 3229163, "pref_name": "(ALLYLOXY)TRIBROMOBENZENE", "inchikey": "FJNNYLPBIOZVIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7Br3O/c1-2-5-13-7-4-3-6(10)8(11)9(7)12/h2-4H,1,5H2", "smiles": "BrC1=CC=C(OCC=C)C(Br)=C1Br"}, {"compound_id": 3439523, "pref_name": "N-(2-(5-(4-CHLOROPHENYL)-1H-1,2,4-TRIAZOL-3-YLTHIO)ETHYL)-N-CYCLOHEXYLCYCLOHEXANAMINE", "inchikey": "VBIBWGQMVIYFKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31ClN4S/c23-18-13-11-17(12-14-18)21-24-22(26-25-21)28-16-15-27(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h11-14,19-20H,1-10,15-16H2,(H,24,25,26)", "smiles": "Clc1ccc(cc1)c2nc(SCCN(C3CCCCC3)C4CCCCC4)n[nH]2"}, {"compound_id": 3457260, "pref_name": "2,3-DIHYDROXYPROPYL OCTADECA-5,7-DIENOATE", "inchikey": "VIJAZCBOAKGHAD-LDHFCIDVSA-N", "inchi": "InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h11-14,20,22-23H,2-10,15-19H2,1H3/b12-11+,14-13+", "smiles": "CCCCCCCCCC\\C=C\\C=C\\CCCC(=O)OCC(O)CO"}, {"compound_id": 3244865, "pref_name": "1-(4-BENZOYL-3-HYDROXYPHENYL)-2-METHYL-2-PROPEN-1-ONE", "inchikey": "CUFGUPRUGNTBBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O3/c1-11(2)16(19)13-8-9-14(15(18)10-13)17(20)12-6-4-3-5-7-12/h3-10,18H,1H2,2H3", "smiles": "CC(=C)C(=O)c1cc(O)c(cc1)C(=O)c1ccccc1"}, {"compound_id": 3202606, "pref_name": "MORIN", "inchikey": "YXOLAZRVSSWPPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H", "smiles": "C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O"}, {"compound_id": 3228601, "pref_name": "BENZOIC ACID, 3-METHOXY-", "inchikey": "XHQZJYCNDZAGLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)", "smiles": "COC1=CC=CC(=C1)C(=O)O"}, {"compound_id": 3437025, "pref_name": "(3S,4S,5S,6R)-2-(5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-3-YLOXY)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL", "inchikey": "WJHKYHNZVFMXEE-MJJDRHDTSA-N", "inchi": "InChI=1S/C21H22O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-4,15,17-19,21-30H,5-6H2/t15-,17-,18+,19+,21?/m1/s1", "smiles": "OC[C@H]1OC(OC2=C(Oc3cc(O)cc(O)c3C2)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3438128, "pref_name": "(S)-4-AMINO-3-(1-(4-CHLOROBENZAMIDO)-ETHYL)-1,2,4-TRIAZOLE-5(1H)-THIONE", "inchikey": "XPGYGQUREPGZST-LURJTMIESA-N", "inchi": "InChI=1S/C11H12ClN5OS/c1-6(9-15-16-11(19)17(9)13)14-10(18)7-2-4-8(12)5-3-7/h2-6H,13H2,1H3,(H,14,18)(H,16,19)/t6-/m0/s1", "smiles": "C[C@H](NC(=O)c1ccc(Cl)cc1)C2=NNC(=S)N2N"}, {"compound_id": 3448749, "pref_name": "4-(2,6-DICHLOROPHENYL)-N-(4-PROPYLPHENYL)THIAZOL-2-AMINE", "inchikey": "UAMZGNUTELUAHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2N2S/c1-2-4-12-7-9-13(10-8-12)21-18-22-16(11-23-18)17-14(19)5-3-6-15(17)20/h3,5-11H,2,4H2,1H3,(H,21,22)", "smiles": "CCCc1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3206683, "pref_name": "1-(1-CYCLOHEXEN-1-YL)NAPHTHALENE", "inchikey": "JDPSNAPGULGULM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16/h4-7,9-12H,1-3,8H2", "smiles": "C1CCC(=CC1)c1cccc2c1cccc2"}, {"compound_id": 3228274, "pref_name": "DL-TYROSINE", "inchikey": "OUYCCCASQSFEME-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)", "smiles": "NC(Cc1ccc(O)cc1)C(=O)O"}, {"compound_id": 3445376, "pref_name": "N-(4-METHOXYPHENYL)-6-METHYL-2-OXO-4-PHENYL-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "ZNRQABQUHMHPRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O3/c1-12-16(18(23)21-14-8-10-15(25-2)11-9-14)17(22-19(24)20-12)13-6-4-3-5-7-13/h3-11,17H,1-2H3,(H,21,23)(H2,20,22,24)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c3ccccc3)cc1"}, {"compound_id": 3436277, "pref_name": "N ,N-DIMETHYL-4[3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]BENZENAMINE", "inchikey": "OXXOFLBUQAUIFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4/c1-20(2)13-8-6-12(7-9-13)15-11-16(19-18-15)14-5-3-4-10-17-14/h3-10,15,18H,11H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2)c3ccccn3"}, {"compound_id": 3241202, "pref_name": "BENZOIC ACID, 2-(1-NAPHTHALENYLCARBONYL)-", "inchikey": "OXCYAVHGYGKEJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O3/c19-17(15-9-3-4-10-16(15)18(20)21)14-11-5-7-12-6-1-2-8-13(12)14/h1-11H,(H,20,21)", "smiles": "OC(=O)c1c(cccc1)C(=O)c1c2ccccc2ccc1"}, {"compound_id": 3229581, "pref_name": "BENZENE, 1,3-BIS[3-(3-PHENOXYPHENOXY)PHENOXY]-", "inchikey": "YOHIVSZDAABZDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H30O6/c1-3-12-31(13-4-1)43-33-16-7-18-35(26-33)45-37-20-9-22-39(28-37)47-41-24-11-25-42(30-41)48-40-23-10-21-38(29-40)46-36-19-8-17-34(27-36)44-32-14-5-2-6-15-32/h1-30H", "smiles": "O(c1ccccc1)c1cc(Oc2cc(Oc3cc(Oc4cc(Oc5cccc(Oc6ccccc6)c5)ccc4)ccc3)ccc2)ccc1"}, {"compound_id": 3220053, "pref_name": "9-[2-(ETHOXYCARBONYL)PHENYL]-3,6-BIS(ETHYLAMINO)-2,7-DIMETHYLXANTHYLIUM, SALT WITH 4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-4-[(4-SULPHOPHENYL)AZO]-1H-PYRAZOLE-3-CARBOXYLIC ACID (3:1)", "inchikey": "VFTHTOHEELBVGU-UHFFFAOYSA-K", "inchi": "InChI=1S/9C28H31N2O3.C16H12N4O9S2/c9*1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h9*9-16,29-30H,6-8H2,1-5H3;1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/q9*+1;/p-3", "smiles": "[O-]C(=O)C1=NN(C(=O)C1N=NC1=CC=C(C=C1)S([O-])(=O)=O)C1=CC=C(C=C1)S([O-])(=O)=O.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCC"}, {"compound_id": 3247788, "pref_name": "ETHYL 3,7,12-TRIOXO-5\u00dfCHOLAN-24-OATE", "inchikey": "JOLKBUSRBZYZEH-UHFFFAOYSA-N", "inchi": "InChI=1/C26H38O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-20,24H,5-14H2,1-4H3", "smiles": "O=C(OCC)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C"}, {"compound_id": 3215268, "pref_name": "TRIMETHYL ISOPROPYL BUTANAMIDE", "inchikey": "RWAXQWRDVUOOGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12)", "smiles": "CNC(=O)C(C)(C(C)C)C(C)C"}, {"compound_id": 3218623, "pref_name": "ETHYL 3-METHYL-2-BUTENYL ETHER", "inchikey": "HPMSQLYFMOOLKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-4-8-6-5-7(2)3/h5H,4,6H2,1-3H3", "smiles": "CCOCC=C(C)C"}, {"compound_id": 3457971, "pref_name": "N-(5-(2-(5-(4-HYDROXYBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "KLWPALWNUQAUNP-MAGWUSJRSA-N", "inchi": "InChI=1S/C29H23N5O5S2/c1-17-24(41-28(30-17)31-25(36)19-10-14-22(39-2)15-11-19)26(37)32-33-29-34(20-6-4-3-5-7-20)27(38)23(40-29)16-18-8-12-21(35)13-9-18/h3-16,35H,1-2H3,(H,32,37)(H,30,31,36)/b23-16-,33-29-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/S\\C(=C/c4ccc(O)cc4)\\C(=O)N3c5ccccc5"}, {"compound_id": 3446751, "pref_name": "(2S,2'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-(2-HYDROXYPHENYL)THIAZOLIDIN-4-ONE)", "inchikey": "VSEVEFPVCPLNEO-ACHIHNKUSA-N", "inchi": "InChI=1S/C32H28N2O4S2/c35-27-7-3-1-5-25(27)31-33(29(37)19-39-31)23-15-11-21(12-16-23)9-10-22-13-17-24(18-14-22)34-30(38)20-40-32(34)26-6-2-4-8-28(26)36/h1-8,11-18,31-32,35-36H,9-10,19-20H2/t31-,32-/m0/s1", "smiles": "Oc1ccccc1[C@@H]2SCC(=O)N2c3ccc(CCc4ccc(cc4)N5[C@@H](SCC5=O)c6ccccc6O)cc3"}, {"compound_id": 3431818, "pref_name": "HALOXYFOP-R-METHYL", "inchikey": "GOCUAJYOYBLQRH-MRVPVSSYSA-N", "inchi": "InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(=O)O"}, {"compound_id": 3455519, "pref_name": "6'-CHLORO-3-BENZYLIDENEANABASEINE", "inchikey": "FTKOIFWKQNWBHH-SDNWHVSQSA-N", "inchi": "InChI=1S/C17H15ClN2/c18-16-9-8-15(12-20-16)17-14(7-4-10-19-17)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12H,4,7,10H2/b14-11+", "smiles": "Clc1ccc(cn1)C2=NCCC/C/2=C\\c3ccccc3"}, {"compound_id": 3439380, "pref_name": "1-((BENZO[D]THIAZOL-2-YLAMINO)METHYL)-3,5,5-TRIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "WOBLFXQUSKAFFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H22N4O2S/c34-26-29(21-12-4-1-5-13-21,22-14-6-2-7-15-22)32(28(35)33(26)23-16-8-3-9-17-23)20-30-27-31-24-18-10-11-19-25(24)36-27/h1-19H,20H2,(H,30,31)", "smiles": "O=C1N(CNc2nc3ccccc3s2)C(C(=O)N1c4ccccc4)(c5ccccc5)c6ccccc6"}, {"compound_id": 3241910, "pref_name": "2-[2-[[4-[3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]PHENYL]SULPHONYL]ETHOXY]-N,N-DIMETHYLPROPYLAMINE", "inchikey": "WLROGNWKSOTRSC-UHFFFAOYSA-N", "inchi": "InChI=1/C22H28ClN3O3S/c1-17(16-25(2)3)29-14-15-30(27,28)21-10-8-20(9-11-21)26-13-12-22(24-26)18-4-6-19(23)7-5-18/h4-11,17H,12-16H2,1-3H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)N2N=C(C=3C=CC(Cl)=CC3)CC2)CCOC(C)CN(C)C"}, {"compound_id": 3447503, "pref_name": "3-(4-ETHYLPIPERAZIN-1-YL)PROPYL 2,2-DIPHENYLPROPANOATE", "inchikey": "JZPDHWUJKMRPBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N2O2/c1-3-25-16-18-26(19-17-25)15-10-20-28-23(27)24(2,21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14H,3,10,15-20H2,1-2H3", "smiles": "CCN1CCN(CCCOC(=O)C(C)(c2ccccc2)c3ccccc3)CC1"}, {"compound_id": 3439734, "pref_name": "6-BROMO-3-(6-(3-BROMOPHENYL)-2-(MORPHOLINOMETHYLAMINO)PYRIMIDIN-4-YL)-2H-CHROMEN-2-ONE", "inchikey": "MLQDUBDWSONGNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20Br2N4O3/c25-17-3-1-2-15(10-17)20-13-21(29-24(28-20)27-14-30-6-8-32-9-7-30)19-12-16-11-18(26)4-5-22(16)33-23(19)31/h1-5,10-13H,6-9,14H2,(H,27,28,29)", "smiles": "Brc1ccc2OC(=O)C(=Cc2c1)c3cc(nc(NCN4CCOCC4)n3)c5cccc(Br)c5"}, {"compound_id": 3218234, "pref_name": "5-(HYDROXYMETHYL)-3-(1-METHYLETHYL)OXAZOLIDIN-2-ONE", "inchikey": "RXRVCSDDGFQDOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO3/c1-5(2)8-3-6(4-9)11-7(8)10/h5-6,9H,3-4H2,1-2H3", "smiles": "O=C1OC(CO)CN1C(C)C"}, {"compound_id": 3230679, "pref_name": "LACTOSAMINE", "inchikey": "LAVNEPYDFKGEOD-JVCRWLNRSA-N", "inchi": "InChI=1S/C12H23NO10/c13-4(1-14)7(18)11(5(17)2-15)23-12-10(21)9(20)8(19)6(3-16)22-12/h1,4-12,15-21H,2-3,13H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1", "smiles": "N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO"}, {"compound_id": 3443581, "pref_name": "6-(3-(4-FLUOROPHENYL)-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE", "inchikey": "OKZJWLDBJHXTQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13FN4O/c22-16-8-6-14(7-9-16)20-25-23-13-26(20)17-10-11-18-19(12-17)27-21(24-18)15-4-2-1-3-5-15/h1-13H", "smiles": "Fc1ccc(cc1)c2nncn2c3ccc4nc(oc4c3)c5ccccc5"}, {"compound_id": 3215792, "pref_name": "5-CHLORO-2-BENZOTHIAZOLAMINE", "inchikey": "AVVSRALHGMVQQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)", "smiles": "Nc1nc2cc(Cl)ccc2s1"}, {"compound_id": 3240686, "pref_name": "PERFLUORO-2-METHYL-3-OXAHEXANOIC ACID", "inchikey": "CSEBNABAWMZWIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)", "smiles": "O=C(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)O"}, {"compound_id": 3215596, "pref_name": "(+)-BISOPROLOL", "inchikey": "VHYCDWMUTMEGQY-QGZVFWFLSA-N", "inchi": "InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/t17-/m1/s1", "smiles": "CC(C)NC[C@H](COc1ccc(cc1)COCCOC(C)C)O"}, {"compound_id": 3441384, "pref_name": "1-ALLYLOXY-2-BUTOXYBENZENE", "inchikey": "HUCZFDNIMZAWIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-3-5-11-15-13-9-7-6-8-12(13)14-10-4-2/h4,6-9H,2-3,5,10-11H2,1H3", "smiles": "CCCCOc1ccccc1OCC=C"}, {"compound_id": 3260876, "pref_name": "(R)-6-HYDROXYWARFARIN", "inchikey": "JFCOGWFGPAUYNK-CQSZACIVSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21,23H,9H2,1H3/t14-/m1/s1", "smiles": "CC(=O)C[C@H](c1ccccc1)c1c(=O)c2cc(ccc2oc1O)O"}, {"compound_id": 3257905, "pref_name": "C14 ALCOHOL, 3 EO, 4 PO", "inchikey": "QNVSQUPQSHCORU-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-36-25-29(2)38-27-31(4)40-28-32(5)39-26-30(3)37-24-23-35-22-21-34-20-18-33/h29-33H,6-28H2,1-5H3", "smiles": "CCCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 3241575, "pref_name": "S-(1E)-1-PROPEN-1-YL METHANESULFINOTHIOATE", "inchikey": "FCQZRAVPZFRUNA-ONEGZZNKSA-N", "inchi": "InChI=1/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3+", "smiles": "O=S(S/C=C/C)C"}, {"compound_id": 3255827, "pref_name": "1-CHLORODOCOSANE", "inchikey": "OACXFSZVCDOBKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCl"}, {"compound_id": 3436693, "pref_name": "N-[1-(2,6-DICHLOROBENZOYL)-3,5-DIMETHYLPYRAZOLE-4-YL]-2,6-DICHLOROBENZAMIDE", "inchikey": "CEMHJTBXNMHVTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl4N3O2/c1-9-17(24-18(27)15-11(20)5-3-6-12(15)21)10(2)26(25-9)19(28)16-13(22)7-4-8-14(16)23/h3-8H,1-2H3,(H,24,27)", "smiles": "Cc1nn(C(=O)c2c(Cl)cccc2Cl)c(C)c1NC(=O)c3c(Cl)cccc3Cl"}, {"compound_id": 3219513, "pref_name": "DICYCLOHEXYLCARBODIIMIDE", "inchikey": "QOSSAOTZNIDXMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2", "smiles": "C1CCC(CC1)N=C=NC1CCCCC1"}, {"compound_id": 3427985, "pref_name": "2-(4-AMINO-5-IODO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-ETHYL-TETRAHYDRO-FURAN-3,4-DIOL ", "inchikey": "XBYSPFLEJFBIBJ-WOUKDFQISA-N", "inchi": "InChI=1S/C12H15IN4O3/c1-2-6-8(18)9(19)12(20-6)17-3-5(13)7-10(14)15-4-16-11(7)17/h3-4,6,8-9,12,18-19H,2H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1", "smiles": "CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23"}, {"compound_id": 3218569, "pref_name": "ALTERNARIA ALTERNATA F. SP. LYCOPERSICI TOXINS", "inchikey": "YKGILJZVMMTMQS-YIEPZGSCSA-N", "inchi": "InChI=1S/C25H47NO10/c1-4-16(3)24(33)21(36-23(32)12-17(25(34)35)11-22(30)31)10-15(2)8-6-5-7-9-19(28)20(29)13-18(27)14-26/h15-21,24,27-29,33H,4-14,26H2,1-3H3,(H,30,31)(H,34,35)/t15-,16+,17+,18-,19+,20-,21-,24+/m0/s1", "smiles": "CC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCC[C@H]([C@H](C[C@@H](CN)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)O"}, {"compound_id": 3448981, "pref_name": "3-(3-CYANOPHENYL)-1,1-DIMETHYLUREA", "inchikey": "ZDWFQUORZLHJSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O/c1-13(2)10(14)12-9-5-3-4-8(6-9)7-11/h3-6H,1-2H3,(H,12,14)", "smiles": "CN(C)C(=O)Nc1cccc(c1)C#N"}, {"compound_id": 3427448, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-HEXYL-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "KOKLHTAATCAYDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H33N7O/c1-3-5-7-10-18-33-26(34)32(24(29-33)13-6-4-2)19-20-14-16-21(17-15-20)22-11-8-9-12-23(22)25-27-30-31-28-25/h8-9,11-12,14-17H,3-7,10,13,18-19H2,1-2H3,(H,27,28,30,31)", "smiles": "CCCCCCN1N=C(CCCC)N(Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C1=O"}, {"compound_id": 3451663, "pref_name": "2-(4-METHYL-8-NITRO-4,5-DIHYDRO-1H-BENZO[B][1,4]DIAZEPIN-2(3H)-YLIDENE)-N-PHENYLHYDRAZINECARBOXAMIDE", "inchikey": "LEAAHESSCKZFHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N6O3/c1-11-9-16(21-22-17(24)19-12-5-3-2-4-6-12)20-15-10-13(23(25)26)7-8-14(15)18-11/h2-8,10-11,18H,9H2,1H3,(H,20,21)(H2,19,22,24)", "smiles": "CC1C\\C(=N/NC(=O)Nc2ccccc2)\\Nc3cc(ccc3N1)[N+](=O)[O-]"}, {"compound_id": 3203997, "pref_name": "[DHA7]MC\u2010WR", "inchikey": "SPNMYMDESAVWLU-LSYLAYNUSA-N", "inchi": "InChI=1S/C53H71N11O12/c1-28(24-29(2)42(76-7)25-34-14-9-8-10-15-34)19-20-37-30(3)45(66)62-40(51(72)73)21-22-43(65)58-32(5)47(68)59-33(6)48(69)63-41(26-35-27-57-38-17-12-11-16-36(35)38)50(71)64-44(52(74)75)31(4)46(67)61-39(49(70)60-37)18-13-23-56-53(54)55/h8-12,14-17,19-20,24,27,29-31,33,37,39-42,44,57H,5,13,18,21-23,25-26H2,1-4,6-7H3,(H,58,65)(H,59,68)(H,60,70)(H,61,67)(H,62,66)(H,63,69)(H,64,71)(H,72,73)(H,74,75)(H4,54,55,56)/b20-19+,28-24+/t29-,30-,31-,33+,37-,39-,40+,41-,42-,44+/m0/s1", "smiles": "O=C(NC(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC3=CNC4=C3C=CC=C4)=O)=O)=O)=O"}, {"compound_id": 3205398, "pref_name": "DIETHYL 4-METHOXYBENZYLPHOSPHONATE", "inchikey": "NKARVHNAACNYGE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19O4P/c1-4-15-17(13,16-5-2)10-11-6-8-12(14-3)9-7-11/h6-9H,4-5,10H2,1-3H3", "smiles": "O=P(OCC)(OCC)CC1=CC=C(OC)C=C1"}, {"compound_id": 3451598, "pref_name": "N-(4-(2,6-DICHLOROQUINOLIN-3-YL)-6-(2-HYDROXYPHENYL)PYRIMIDIN-2-YL)-2-MORPHOLINOACETAMIDE", "inchikey": "XIMKZMRQLNTVDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21Cl2N5O3/c26-16-5-6-19-15(11-16)12-18(24(27)28-19)21-13-20(17-3-1-2-4-22(17)33)29-25(30-21)31-23(34)14-32-7-9-35-10-8-32/h1-6,11-13,33H,7-10,14H2,(H,29,30,31,34)", "smiles": "Oc1ccccc1c2cc(nc(NC(=O)CN3CCOCC3)n2)c4cc5cc(Cl)ccc5nc4Cl"}, {"compound_id": 3201687, "pref_name": "[D-LEU1,NME-SER7]MC-LR", "inchikey": "ZRAAKZAFDBKKEG-WCHOLIGGSA-N", "inchi": "InChI=1S/C52H82N10O13/c1-28(2)23-38-47(68)59-39(24-29(3)4)48(69)61-43(51(73)74)33(8)45(66)57-36(17-14-22-55-52(53)54)46(67)56-35(19-18-30(5)25-31(6)41(75-10)26-34-15-12-11-13-16-34)32(7)44(65)58-37(50(71)72)20-21-42(64)62(9)40(27-63)49(70)60-38/h11-13,15-16,18-19,25,28-29,31-33,35-41,43,63H,14,17,20-24,26-27H2,1-10H3,(H,56,67)(H,57,66)(H,58,65)(H,59,68)(H,60,70)(H,61,69)(H,71,72)(H,73,74)(H4,53,54,55)/b19-18+,30-25+/t31-,32-,33-,35-,36-,37+,38+,39-,40-,41-,43+/m0/s1", "smiles": "O=C(N(C)[C@@H](CO)C(N[C@@H](C1=O)CC(C)C)=O)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3260098, "pref_name": "2,4-HEXADIENOIC ACID, 2-METHYLPROPYL ESTER", "inchikey": "LPMAVIRJZLOTCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-4-5-6-7-10(11)12-8-9(2)3/h4-7,9H,8H2,1-3H3/b5-4+,7-6+", "smiles": "C/C=C/C=C/C(=O)OCC(C)C"}, {"compound_id": 3243376, "pref_name": "1-ETHYLHEXYL BUTYRATE", "inchikey": "USSKZVIXWTWCGK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h11H,4-10H2,1-3H3", "smiles": "O=C(OC(CC)CCCCC)CCC"}, {"compound_id": 3256632, "pref_name": "SPIRODICLOFEN", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3", "smiles": "CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)c1ccc(Cl)cc1Cl"}, {"compound_id": 3213327, "pref_name": "N-ETHYL-N-(1-HYDROXYETHYL)FORMAMIDE", "inchikey": "IHYALPORFKQQIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-3-6(4-7)5(2)8/h4-5,8H,3H2,1-2H3", "smiles": "CCN(C=O)C(C)O"}, {"compound_id": 3436804, "pref_name": "6-IODO-2-[2-(PHENYLAMINO)BENZYL]-3-[5-(4-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL-AMINO]QUINAZOLIN-4(3H)-ONE", "inchikey": "REQPPFAIQLUPLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24IN7O3/c31-21-12-15-26-24(17-21)30(39)37(36-28-18-27(34-35-28)19-10-13-23(14-11-19)38(40)41)29(33-26)16-20-6-4-5-9-25(20)32-22-7-2-1-3-8-22/h1-15,17,27,32,34H,16,18H2,(H,35,36)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2CC(=NN2)NN3C(=Nc4ccc(I)cc4C3=O)Cc5ccccc5Nc6ccccc6"}, {"compound_id": 3223039, "pref_name": "2-ETHYLHEXYL 4-AMINO-3,5,6-TRICHLOROPYRIDINE-2-CARBOXYLATE", "inchikey": "RPDJBUSVCYFTRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19Cl3N2O2/c1-3-5-6-8(4-2)7-21-14(20)12-9(15)11(18)10(16)13(17)19-12/h8H,3-7H2,1-2H3,(H2,18,19)/t8-/m0/s1", "smiles": "CCCCC(CC)COC(=O)C1=C(Cl)C(N)=C(Cl)C(Cl)=N1"}, {"compound_id": 3232412, "pref_name": "ANTHRANILIC ACID, 3,5-DICHLORO-", "inchikey": "KTHTXLUIEAIGCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)", "smiles": "Nc1c(Cl)cc(Cl)cc1C(=O)O"}, {"compound_id": 3232807, "pref_name": "TRICHLORO(VINYL)SILANE", "inchikey": "GQIUQDDJKHLHTB-UHFFFAOYSA-N", "inchi": "InChI=1/C2H3Cl3Si/c1-2-6(3,4)5/h2H,1H2", "smiles": "Cl[Si](Cl)(Cl)C=C"}, {"compound_id": 3448780, "pref_name": "N-(4-CHLOROPHENYL)-4-(NAPHTHALEN-2-YL)THIAZOL-2-AMINE", "inchikey": "WYJOUCCVYTWIQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN2S/c20-16-7-9-17(10-8-16)21-19-22-18(12-23-19)15-6-5-13-3-1-2-4-14(13)11-15/h1-12H,(H,21,22)", "smiles": "Clc1ccc(Nc2nc(cs2)c3ccc4ccccc4c3)cc1"}, {"compound_id": 3249358, "pref_name": "4-BENZOYLBENZOIC ACID", "inchikey": "IFQUPKAISSPFTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H,(H,16,17)", "smiles": "OC(=O)c1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3447634, "pref_name": "6BETA-HYDROXYTEUSCORDIN", "inchikey": "ZYJCMELXLDUBCU-VVUMFWKYSA-N", "inchi": "InChI=1S/C20H22O6/c1-11-7-16(21)20-10-25-17(22)13(20)3-2-4-15(20)19(11)8-14(26-18(19)23)12-5-6-24-9-12/h3,5-6,9,11,14-16,21H,2,4,7-8,10H2,1H3/t11-,14+,15-,16-,19-,20+/m1/s1", "smiles": "C[C@@H]1C[C@@H](O)[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]14C[C@H](OC4=O)c5cocc5"}, {"compound_id": 3207421, "pref_name": "2-ETHOXYETHYL CYANOACETATE", "inchikey": "UMCLCZMPTREESK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-2-10-5-6-11-7(9)3-4-8/h2-3,5-6H2,1H3", "smiles": "CCOCCOC(=O)CC#N"}, {"compound_id": 3430144, "pref_name": "(-)-GALLOCATECHIN", "inchikey": "XMOCLSLCDHWDHP-DOMZBBRYSA-N", "inchi": "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1", "smiles": "O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3cc(O)c(O)c(O)c3"}, {"compound_id": 3446630, "pref_name": "2,2-DIBROMO-3,3-DIMETHYL-N-(5-(PERFLUOROPROPYL)-1,3,4-THIADIAZOL-2-YL)BUTANAMIDE", "inchikey": "ROVDAGBBSKTPKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10Br2F7N3OS/c1-7(2,3)8(12,13)4(24)21-6-23-22-5(25-6)9(14,15)10(16,17)11(18,19)20/h1-3H3,(H,21,23,24)", "smiles": "CC(C)(C)C(Br)(Br)C(=O)Nc1nnc(s1)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3459198, "pref_name": "1-(PYRIDIN-4-YLMETHYL)PIPERAZINE-2,6-DIONE", "inchikey": "VXGJIZKXAJTWPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O2/c14-9-5-12-6-10(15)13(9)7-8-1-3-11-4-2-8/h1-4,12H,5-7H2", "smiles": "O=C1CNCC(=O)N1Cc2ccncc2"}, {"compound_id": 3435370, "pref_name": "4-(2-(4-(TRIFLUOROMETHYL)PHENOXY)ETHOXY)PHENYL DIMETHYLCARBAMATE", "inchikey": "IFCZGQQMRKMIHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3NO4/c1-22(2)17(23)26-16-9-7-15(8-10-16)25-12-11-24-14-5-3-13(4-6-14)18(19,20)21/h3-10H,11-12H2,1-2H3", "smiles": "CN(C)C(=O)Oc1ccc(OCCOc2ccc(cc2)C(F)(F)F)cc1"}, {"compound_id": 3449121, "pref_name": "BENZYL PHENYLTHIOMETHYLCARBAMATE", "inchikey": "CVZDMKUDXCBMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2S/c17-15(18-11-13-7-3-1-4-8-13)16-12-19-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17)", "smiles": "O=C(NCSc1ccccc1)OCc2ccccc2"}, {"compound_id": 3232252, "pref_name": "4-OXO-PENT-2-EN-2-YL ACETATE", "inchikey": "LBQVXEZJUOFPFA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O3/c1-5(8)4-6(2)10-7(3)9/h4H,1-3H3", "smiles": "O=C(OC(=CC(=O)C)C)C"}, {"compound_id": 3259018, "pref_name": "METHOTHRIN", "inchikey": "GQNBIMLHUAWKHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O3/c1-13(2)10-16-17(19(16,3)4)18(20)22-12-15-8-6-14(7-9-15)11-21-5/h6-10,16-17H,11-12H2,1-5H3", "smiles": "COCc1ccc(COC(=O)C2C(C=C(C)C)C2(C)C)cc1"}, {"compound_id": 3193463, "pref_name": "ISONONYL ACRYLATE", "inchikey": "CUXGDKOCSSIRKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-4-12(13)14-10-8-6-5-7-9-11(2)3/h4,11H,1,5-10H2,2-3H3", "smiles": "CC(C)CCCCCCOC(=O)C=C"}, {"compound_id": 3239317, "pref_name": "BENZENE, 1,1'-[(3,7-DIMETHYL-6-OCTEN-1-YLIDENE)BIS(OXY-2,1-ETHANEDIYL)]BIS-", "inchikey": "BDZYZYHOKNHVQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36O2/c1-22(2)11-10-12-23(3)21-26(27-19-17-24-13-6-4-7-14-24)28-20-18-25-15-8-5-9-16-25/h4-9,11,13-16,23,26H,10,12,17-21H2,1-3H3", "smiles": "CC(CCC=C(C)C)CC(OCCc1ccccc1)OCCc2ccccc2"}, {"compound_id": 3250966, "pref_name": "3-(2-HYDROXY-3-NITROPHENYL)-1,1-DIMETHYLUREA", "inchikey": "LCECVJGHMHPVSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3O4/c1-11(2)9(14)10-6-4-3-5-7(8(6)13)12(15)16/h3-5,13H,1-2H3,(H,10,14)", "smiles": "CN(C)C(=O)Nc1c(O)c(ccc1)[N+](=O)[O-]"}, {"compound_id": 3197275, "pref_name": "CHROMIUM ACETATE", "inchikey": "LRCIYVMVWAMTKX-UHFFFAOYSA-L", "inchi": "InChI=1/2C2H4O2.Cr/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2", "smiles": "[Cr+2].CC(=O)[O-].CC(=O)[O-]"}, {"compound_id": 3194603, "pref_name": "17-BROMO-9-FLUORO-11\u00df,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "WZVHJVJHMIMYHS-RPRRAYFGSA-N", "inchi": "InChI=1/C24H30BrFO5/c1-13-9-18-17-6-5-15-10-16(28)7-8-21(15,3)24(17,26)19(29)11-22(18,4)23(13,25)20(30)12-31-14(2)27/h7-8,10,13,17-19,29H,5-6,9,11-12H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(Br)(C(=O)COC(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 2320586, "pref_name": "PALOMID-529", "inchikey": "YEAHTLOYHVWAKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3", "smiles": "COc1ccc(COc2cc3oc(=O)c4cc(C(C)O)ccc4c3cc2OC)cc1"}, {"compound_id": 3456359, "pref_name": "1-(2-(4-CHLOROBENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "TYNDFGQGPXXYOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN2OS/c1-13-12-24(19(25)17(13)14-8-5-4-6-9-14)21(2,3)20-23-18-15(22)10-7-11-16(18)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3c(Cl)cccc3s2)c4ccccc4"}, {"compound_id": 3244921, "pref_name": "BUTYL ACRYLATE/STYRENE/METHACRYLIC ACID COPOLYMER, AMMONIUM SALT", "inchikey": "YYFFANUPMIBHBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8.C7H12O2.C4H6O2.H3N/c1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6;/h2-7H,1H2;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6);1H3", "smiles": "[NH4+].CC(=C)C([O-])=O.C=CC1=CC=CC=C1.CCCCOC(=O)C=C"}, {"compound_id": 3241017, "pref_name": "ISONONYLAMINE", "inchikey": "DZDVMKLYUKZMKK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21N/c1-9(2)7-5-3-4-6-8-10/h9H,3-8,10H2,1-2H3", "smiles": "NCCCCCCC(C)C"}, {"compound_id": 3454636, "pref_name": "4-(4-BROMOPHENYL)-1,2-DIMETHYL-1,2,4-TRIAZOLIDINE-3,5-DIONE", "inchikey": "LUEUCEQLAUIXCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10BrN3O2/c1-12-9(15)14(10(16)13(12)2)8-5-3-7(11)4-6-8/h3-6H,1-2H3", "smiles": "CN1N(C)C(=O)N(C1=O)c2ccc(Br)cc2"}, {"compound_id": 3198710, "pref_name": "D-METHIONINE", "inchikey": "FFEARJCKVFRZRR-SCSAIBSYSA-N", "inchi": "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)", "smiles": "CSCC[C@@H](N)C(=O)O"}, {"compound_id": 3204411, "pref_name": "ISOPROPYLAMMONIUM 3-[1,3,3,3-TETRAMETHYL-1-[(TRIMETHYLSILYL)OXY]DISILOXANYL]PROPYL SULPHATE", "inchikey": "NBEQRLZMYFPVIY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H28O6SSi3.C3H9N/c1-18(2,3)15-20(7,16-19(4,5)6)10-8-9-14-17(11,12)13;1-3(2)4/h8-10H2,1-7H3,(H,11,12,13);3H,4H2,1-2H3", "smiles": "O=S(=O)([O-])OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C.CC(C)[NH3+]"}, {"compound_id": 2320934, "pref_name": "POTASSIUM SULFATE", "inchikey": "OTYBMLCTZGSZBG-UHFFFAOYSA-L", "inchi": "InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "O=S(=O)([O-])[O-].[K+].[K+]"}, {"compound_id": 3193427, "pref_name": "HEPTADECYL ACETATE", "inchikey": "BGBUNTANUVVMIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3-18H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCOC(=O)C"}, {"compound_id": 3253352, "pref_name": "BENZENE, 1,4-BIS(1-ISOCYANATO-1-METHYLETHYL)-", "inchikey": "AGJCSCSSMFRMFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-5-7-12(8-6-11)14(3,4)16-10-18/h5-8H,1-4H3", "smiles": "CC(C)(N=C=O)c1ccc(cc1)C(C)(C)N=C=O"}, {"compound_id": 3432826, "pref_name": "SID516603 ", "inchikey": "YBGNBNCDVBLDMA-IZZDOVSWSA-N", "inchi": "InChI=1S/C9H9N5O/c1-7-12-13-9(15)14(7)11-6-8-2-4-10-5-3-8/h2-6H,1H3,(H,13,15)/b11-6+", "smiles": "CC1=NNC(=O)N1\\N=C\\c2ccncc2"}, {"compound_id": 3194003, "pref_name": "5-CHLORO-2-(METHYLAMINO)BENZONITRILE", "inchikey": "UFOXVUGKBFWWMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClN2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,11H,1H3", "smiles": "CNc1c(cc(Cl)cc1)C#N"}, {"compound_id": 2320309, "pref_name": "AVOSENTAN", "inchikey": "YBWLTKFZAOSWSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28)", "smiles": "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC"}, {"compound_id": 3199760, "pref_name": "4-HYDROXYPHENYL 4-CHLOROBUTYRATE", "inchikey": "CJIUVLDHMQGFRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11ClO3/c11-7-1-2-10(13)14-9-5-3-8(12)4-6-9/h3-6,12H,1-2,7H2", "smiles": "O=C(OC1=CC=C(O)C=C1)CCCCl"}, {"compound_id": 3448670, "pref_name": "S-QUINOLIN-2-YLMETHYL-O,O'-DIETHYL PHOSPHOROTHIOATE", "inchikey": "WSKJULADDGQUJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18NO3PS/c1-3-17-19(16,18-4-2)20-11-13-10-9-12-7-5-6-8-14(12)15-13/h5-10H,3-4,11H2,1-2H3", "smiles": "CCOP(=O)(OCC)SCc1ccc2ccccc2n1"}, {"compound_id": 3452345, "pref_name": "2-(PHENYLHYDRAZINYLIDINE)-5-(PYRIDIN-2-YLMETHYLIDENE)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "UUQCZOXOCWDUFU-RAXLEYEMSA-N", "inchi": "InChI=1S/C15H12N4OS/c20-14-13(10-12-8-4-5-9-16-12)21-15(17-14)19-18-11-6-2-1-3-7-11/h1-10,18H,(H,17,19,20)/b13-10-", "smiles": "O=C1N\\C(=N/Nc2ccccc2)\\S/C/1=C\\c3ccccn3"}, {"compound_id": 3228288, "pref_name": "EXO-1,5,5-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-OL", "inchikey": "QNNGNRWQCQDOMF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-9(2)6-10(3)5-7(9)4-8(10)11/h7-8,11H,4-6H2,1-3H3", "smiles": "OC1CC2CC1(C)CC2(C)C"}, {"compound_id": 3212096, "pref_name": "BENZOIC ACID, 2,3,5,6-TETRAMETHYL-", "inchikey": "STIDRZRESMTQBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)", "smiles": "Cc1cc(C)c(C)c(C(=O)O)c1C"}, {"compound_id": 3253222, "pref_name": "2-[(4-ISOPROPYLCYCLOHEX-1-EN-1-YL)METHYL]CYCLOPENTAN-1-ONE", "inchikey": "CACFYQYLLIRCQK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-11(2)13-8-6-12(7-9-13)10-14-4-3-5-15(14)16/h6,11,13-14H,3-5,7-10H2,1-2H3", "smiles": "O=C1CCCC1CC2=CCC(CC2)C(C)C"}, {"compound_id": 2321486, "pref_name": "CP-866087", "inchikey": "ZBVPUFSKFGYNLC-FIDNPTQWSA-N", "inchi": "InChI=1S/C24H30N2O3S/c1-3-24(19-9-6-10-20(11-19)25-30(2,28)29)21-14-26(15-22(21)24)16-23(27)12-17-7-4-5-8-18(17)13-23/h4-11,21-22,25,27H,3,12-16H2,1-2H3/t21-,22+,24+", "smiles": "CC[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21"}, {"compound_id": 3199247, "pref_name": "DIISODECYL ADIPATE", "inchikey": "YKGYQYOQRGPFTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50O4/c1-23(2)17-11-7-5-9-15-21-29-25(27)19-13-14-20-26(28)30-22-16-10-6-8-12-18-24(3)4/h23-24H,5-22H2,1-4H3", "smiles": "CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C"}, {"compound_id": 3459547, "pref_name": "N,N',N''-(2,2',2''-NITRILOTRIS(ETHANE-2,1-DIYL)TRIS(3-HYDROXY-1-(2-HYDROXYLETHYL)-4-OXO-1,4-DIHYDROPYRIDINE-2-CARBOXAMIDE)", "inchikey": "ZCCVGGUZKNCZAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H39N7O12/c38-16-13-35-7-1-19(41)25(44)22(35)28(47)31-4-10-34(11-5-32-29(48)23-26(45)20(42)2-8-36(23)14-17-39)12-6-33-30(49)24-27(46)21(43)3-9-37(24)15-18-40/h1-3,7-9,38-40,44-46H,4-6,10-18H2,(H,31,47)(H,32,48)(H,33,49)", "smiles": "OCCN1C=CC(=O)C(=C1C(=O)NCCN(CCNC(=O)C2=C(O)C(=O)C=CN2CCO)CCNC(=O)C3=C(O)C(=O)C=CN3CCO)O"}, {"compound_id": 3448193, "pref_name": "N-(4-CHLOROBENZYL)-4-(FLUOROMETHYL)-6-METHYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "IBMJQZXMROXPLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClFN4/c1-8-16-11(6-14)18-12(17-8)15-7-9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3,(H,15,16,17,18)", "smiles": "Cc1nc(CF)nc(NCc2ccc(Cl)cc2)n1"}, {"compound_id": 3229914, "pref_name": "1,2-DIHYDRO-1-PHENYL-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "QCDMYEHBRNFUQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)", "smiles": "O=c1[nH]n(cn1)c1ccccc1"}, {"compound_id": 3219990, "pref_name": "1-BROMOPERFLUOROBUTANE", "inchikey": "CVEIKEYTQKDDQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4BrF9/c5-3(10,11)1(6,7)2(8,9)4(12,13)14", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)Br"}, {"compound_id": 3206799, "pref_name": "CIS-2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLANE-4-METHANOL", "inchikey": "NKUOWQPBYUKRIM-ZWNOBZJWSA-N", "inchi": "InChI=1/C13H13Cl2N3O3/c14-9-1-2-11(12(15)3-9)13(6-18-8-16-7-17-18)20-5-10(4-19)21-13/h1-3,7-8,10,19H,4-6H2", "smiles": "ClC1=CC=C(C(Cl)=C1)C2(OCC(O2)CO)CN3N=CN=C3"}, {"compound_id": 2324086, "pref_name": "MYRCENE", "inchikey": "UAHWPYUMFXYFJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3", "smiles": "C=CC(=C)CCC=C(C)C"}, {"compound_id": 3233497, "pref_name": "2-OCTYLDODECYL PALMITATE", "inchikey": "RUDXBXPTJPNTSO-UHFFFAOYSA-N", "inchi": "InChI=1/C36H72O2/c1-4-7-10-13-16-18-19-20-21-22-24-27-30-33-36(37)38-34-35(31-28-25-15-12-9-6-3)32-29-26-23-17-14-11-8-5-2/h35H,4-34H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCC)CCCCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3225773, "pref_name": "2-METHYL-3-PENTYLOXIRANE", "inchikey": "SNAUWGUVQBOHMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-3-4-5-6-8-7(2)9-8/h7-8H,3-6H2,1-2H3", "smiles": "O1C(C)C1CCCCC"}, {"compound_id": 2126636, "pref_name": "ESKETAMINE", "inchikey": "YQEZLKZALYSWHR-ZDUSSCGKSA-N", "inchi": "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1", "smiles": "CN[C@]1(c2ccccc2Cl)CCCCC1=O"}, {"compound_id": 3222266, "pref_name": "1-((4-NITROPHENYL)SULPHONYL)-1H-1,2,4-TRIAZOLE", "inchikey": "HMNOLKQVFZCVIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N4O4S/c13-12(14)7-1-3-8(4-2-7)17(15,16)11-6-9-5-10-11/h1-6H", "smiles": "[O-][N+](=O)c1ccc(cc1)S(=O)(=O)n1cncn1"}, {"compound_id": 3456119, "pref_name": "3-((4-CHLORO-3-METHYLPHENOXY)METHYL)-1-((3-CHLORO-4-FLUOROPHENYLAMINO)METHYL)-4-((5-(2,4-DICHLOROPHENYL)FURAN-2-YL)METHYLENEAMINO)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "FYXCFJRWBWWNPX-JAVXJAORSA-N", "inchi": "InChI=1S/C28H20Cl4FN5O2S/c1-16-10-19(4-7-22(16)30)39-14-27-36-37(15-34-18-3-8-25(33)24(32)12-18)28(41)38(27)35-13-20-5-9-26(40-20)21-6-2-17(29)11-23(21)31/h2-13,34H,14-15H2,1H3/b35-13+", "smiles": "Cc1cc(OCC2=NN(CNc3ccc(F)c(Cl)c3)C(=S)N2\\N=C\\c4oc(cc4)c5ccc(Cl)cc5Cl)ccc1Cl"}, {"compound_id": 3258414, "pref_name": "ETHANONE, 1-(2-HYDROXY-4-METHYLPHENYL)-", "inchikey": "LYKDOWJROLHYOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-6-3-4-8(7(2)10)9(11)5-6/h3-5,11H,1-2H3", "smiles": "CC(=O)c1ccc(C)cc1O"}, 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"(2S,3S,4S,5R,6R)-6-{[(4S,6AR,6BS,8R,8AR,9R,10R,14BR)-9-(ACETYLOXY)-8-HYDROXY-4,8A-BIS(HYDROXYMETHYL)-4,6A,6B,11,11,14B-HEXAMETHYL-10-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-YL]OXY}-4-HYDROXY-3,5-BIS({[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY})OXANE-2-CARBOXYLIC ACID", "inchikey": "AXNVHPCVMSNXNP-PRYDNQMVSA-N", "inchi": "InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26?,27-,28-,29?,30?,31-,32?,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m1/s1", "smiles": 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"CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC=N1)C(N)=O)[C@@H](C)O"}, {"compound_id": 3207471, "pref_name": "BENZENAMINE, 4-CHLORO-N,N-DIMETHYL-", "inchikey": "IONGEXNDPXANJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3", "smiles": "CN(C)c1ccc(cc1)Cl"}, {"compound_id": 3440634, "pref_name": "(Z)-3-AMINO-1-(4-CHLOROPHENYL)-2-ETHYL-4,4,4-TRIFLUOROBUT-2-EN-1-ONE", "inchikey": "YJRKBIQOTRZBQE-LUAWRHEFSA-N", "inchi": "InChI=1S/C12H11ClF3NO/c1-2-9(11(17)12(14,15)16)10(18)7-3-5-8(13)6-4-7/h3-6H,2,17H2,1H3/b11-9-", "smiles": "CC\\C(=C(\\N)/C(F)(F)F)\\C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3260463, "pref_name": "1-(BROMOMETHYL)-2,4-DIFLUOROBENZENE", "inchikey": "IBLMYGXJKQIGSN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5BrF2/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2", "smiles": "FC1=CC=C(C(F)=C1)CBr"}, {"compound_id": 2125098, "pref_name": "PYRIDOSTIGMINE BROMIDE", "inchikey": "VNYBTNPBYXSMOO-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1", "smiles": "CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]"}, {"compound_id": 3212633, "pref_name": "6-METHYLHEPTAN-3-OL", "inchikey": "MNBIBGDICHMQFN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3", "smiles": "OC(CC)CCC(C)C"}, {"compound_id": 3201626, "pref_name": "5,6,10,16-TETRAHYDROXY-2,3-EPOXYGRAYANOTOXAN-14-YL 2-HYDROXYPROPANOATE (ASEBOTOXIN III)", "inchikey": "PTPFNNBWQYPEKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36O8/c1-10(24)18(26)31-16-11-6-7-12-21(5,28)15-14-17(30-14)19(2,3)23(15,29)13(25)8-22(12,16)9-20(11,4)27/h10-17,24-25,27-29H,6-9H2,1-5H3", "smiles": "CC(C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@@]4([C@H]([C@@]3(C)O)[C@H]5[C@@H](C4(C)C)O5)O)O)C[C@@]2(C)O)O"}, {"compound_id": 3433469, "pref_name": "4-{[(1S,4S,5R,9R,13R)-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADEC-10-EN-5-YL]CARBONYL}MORPHOLINE", "inchikey": "CBZOKPYASQYRBR-WQRQEMKESA-N", "inchi": "InChI=1S/C24H35NO2/c1-17-15-24-10-7-19-22(2,20(24)6-5-18(17)16-24)8-4-9-23(19,3)21(26)25-11-13-27-14-12-25/h6,18-19H,1,4-5,7-16H2,2-3H3/t18?,19-,22+,23+,24+/m0/s1", "smiles": "C[C@]1(CCC[C@]2(C)[C@@H]1CC[C@@]34C[C@H](CC=C23)C(=C)C4)C(=O)N5CCOCC5"}, {"compound_id": 3261005, "pref_name": "ETHOXYBORNANE", "inchikey": "FTRQTUIGTQZQBL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-5-13-10-8-9-6-7-12(10,4)11(9,2)3/h9-10H,5-8H2,1-4H3", "smiles": "O(CC)C1CC2CCC1(C)C2(C)C"}, {"compound_id": 3451144, "pref_name": "3-(5-PHENYL-1,3,4-THIADIAZOL-2-YL)-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "UFJHVSMHSVIONK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N4OS/c21-16-12(10-17-13-8-4-5-9-20(13)16)15-19-18-14(22-15)11-6-2-1-3-7-11/h1-10H", "smiles": "O=C1N2C=CC=CC2=NC=C1c3nnc(s3)c4ccccc4"}, {"compound_id": 3454577, "pref_name": "HEXADECYLTRIMETHYLAMMONIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "PVCHGCDSQPGVCU-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H42N.C8H6Cl2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h5-19H2,1-4H3;1-3H,4H2,(H,11,12)/q+1;/p-1", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)C.[O-]C(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3459592, "pref_name": "1-{[(2,6-DICHLOROPHENYL)-3-(4-HYDROXYPHENYL)]METHYLENE}-1,3-DIHYDRO-INDOL-2-ONE", "inchikey": "YVMXILLCNGHPJM-VBKFSLOCSA-N", "inchi": "InChI=1S/C21H13Cl2NO2/c22-17-5-3-6-18(23)20(17)24-19-7-2-1-4-15(19)16(21(24)26)12-13-8-10-14(25)11-9-13/h1-12,25H/b16-12-", "smiles": "Oc1ccc(\\C=C\\2/C(=O)N(c3ccccc23)c4c(Cl)cccc4Cl)cc1"}, {"compound_id": 3253489, "pref_name": "(S)-6-(P-BROMOPHENYL)-2,3,5,6-TETRAHYDROIMIDAZO[2,1-B]THIAZOLE OXALATE", "inchikey": "ZULBIBHDIQCNIS-HNCPQSOCSA-N", "inchi": "InChI=1/C11H11BrN2S.C2H2O4/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10;3-1(4)2(5)6/h1-4,10H,5-7H2;(H,3,4)(H,5,6)", "smiles": "O=C(O)C(=O)O.BrC1=CC=C(C=C1)C2N=C3SCCN3C2"}, {"compound_id": 3212097, "pref_name": "C12 ALCOHOL, PREDOMINATELY LINEAR 14 EO", "inchikey": "BWJWODXTTAHSKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H82O15/c1-2-3-4-5-6-7-8-9-10-11-13-42-15-17-44-19-21-46-23-25-48-27-29-50-31-33-52-35-37-54-39-40-55-38-36-53-34-32-51-30-28-49-26-24-47-22-20-45-18-16-43-14-12-41/h41H,2-40H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3259536, "pref_name": "ANTHRA[9,1-BC]NAPHTH[3,2,1-KL]ACRIDINE-5,13-DIONE", "inchikey": "QGCBXDYRQDABNB-UHFFFAOYSA-N", "inchi": "InChI=1/C31H15NO2/c33-30-18-9-3-1-7-16(18)23-15-24-27-17-8-2-4-10-19(17)31(34)22-13-6-14-25(28(22)27)32-29(24)20-11-5-12-21(30)26(20)23/h1-15H", "smiles": "O=C1C=2C=CC=CC2C3=CC=4C(=NC5=CC=CC=6C(=O)C=7C=CC=CC7C4C56)C=8C=CC=C1C83"}, {"compound_id": 3253171, "pref_name": "(E)-2-METHYL-6-METHYLENE-3,7-OCTADIEN-2-OL (ISOMYRCENOL)", "inchikey": "NOEQSPUVXRMJBW-SOFGYWHQSA-N", "inchi": "InChI=1S/C10H16O/c1-5-9(2)7-6-8-10(3,4)11/h5-6,8,11H,1-2,7H2,3-4H3/b8-6+", "smiles": "CC(C)(O)C=CCC(=C)C=C"}, {"compound_id": 3454871, "pref_name": "4-(2-METHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENEAMINO)PHENOL", "inchikey": "AHNQITYROFYILE-FOCLMDBBSA-N", "inchi": "InChI=1S/C15H13N3OS/c1-18-14(11-5-3-2-4-6-11)17-15(20-18)16-12-7-9-13(19)10-8-12/h2-10,19H,1H3/b16-15+", "smiles": "CN1S\\C(=N\\c2ccc(O)cc2)\\N=C1c3ccccc3"}, {"compound_id": 3209405, "pref_name": "TRIMANGANESE TETRAOXIDE", "inchikey": "GVNFAUMGUISVJW-UHFFFAOYSA-N", "inchi": "InChI=1S/3Mn.4O", "smiles": "O=[Mn]O[Mn]O[Mn]=O"}, {"compound_id": 3455556, "pref_name": "2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)-N-(2-(METHYLTHIO)ETHYL)ACETAMIDE", "inchikey": "PLBGERPNUQNISX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClNOS/c1-12(2)15(13-7-5-4-6-8-13)17(9-10-19-3)14(18)11-16/h4-8H,9-11H2,1-3H3", "smiles": "CSCCN(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3447941, "pref_name": "N-ACETYL-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-3-ISOPROPYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "CIOGMCOPXJZQDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33N3O4/c1-7-29-12-10-19-8-9-22(17(4)14-19)30-13-11-26(18(5)27)23(28)21-15-20(16(2)3)24-25(21)6/h8-9,14-16H,7,10-13H2,1-6H3", "smiles": "CCOCCc1ccc(OCCN(C(=O)C)C(=O)c2cc(nn2C)C(C)C)c(C)c1"}, {"compound_id": 3208164, "pref_name": "1,3-DICHLOROPROPENE", "inchikey": "UOORRWUZONOOLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2", "smiles": "ClCC=CCl"}, {"compound_id": 3256697, "pref_name": "1-VINYLHEXYL ISOBUTYRATE", "inchikey": "DLKDRQIDXHAWNK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-5-7-8-9-11(6-2)14-12(13)10(3)4/h6,10-11H,2,5,7-9H2,1,3-4H3", "smiles": "O=C(OC(C=C)CCCCC)C(C)C"}, {"compound_id": 3246861, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 4 EO", "inchikey": "LQFWEWCOTAFJGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O8/c1-2-3-4-5-6-7-8-9-10-11-13-28-15-17-30-19-20-31-18-16-29-14-12-24(27)32-22-23(26)21-25/h23,25-26H,2-22H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3441029, "pref_name": "METHYL 3-(4-ISOPROPYLPHENYL)PROPANOATE", "inchikey": "RAAGYFXQWOKQQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-10(2)12-7-4-11(5-8-12)6-9-13(14)15-3/h4-5,7-8,10H,6,9H2,1-3H3", "smiles": "COC(=O)CCc1ccc(cc1)C(C)C"}, {"compound_id": 3426896, "pref_name": "APHIDICOLIN", "inchikey": "NOFOAYPPHIUXJR-APNQCZIXSA-N", "inchi": "InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1", "smiles": "C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]3C[C@@H]4C[C@]23CC[C@]4(O)CO"}, {"compound_id": 3229689, "pref_name": "3,5,6-TRIHYDROXY-2-(2-METHYLBUTANOYL)-4,6-BIS(3-METHYLBUT-2-EN-1-YL)CYCLOHEXA-2,4-DIEN-1-ONE", "inchikey": "LDXMPKMQIKGJFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3", "smiles": "CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O"}, {"compound_id": 3197984, "pref_name": "C.I. PIGMENT ORANGE 43", "inchikey": "DGBWPZSGHAXYGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H12N4O2/c31-25-15-12-10-14-22-16(26(32)30-20-8-4-2-6-18(20)28-24(14)30)11-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25/h1-12H", "smiles": "O=C1n2c3ccccc3nc2c4ccc5C(=O)n6c7ccccc7nc6c8ccc1c4c58"}, {"compound_id": 3455624, "pref_name": "2-(2,5-DIFLUORO-4-(TRIFLUOROMETHOXY)PHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "ACNVTQWZERBCJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H5F7N2O2S/c16-6-2-1-3-7(17)12(6)13-23-14(25)24(27-13)10-4-9(19)11(5-8(10)18)26-15(20,21)22/h1-5H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3cc(F)c(OC(F)(F)F)cc3F"}, {"compound_id": 3254293, "pref_name": "PERFLUORO(2-(2-PHENOXYPROPOXY)PROPANOYL) FLUORIDE", "inchikey": "BTMPGBKXGNLFBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12F16O3/c13-1-2(14)4(16)6(5(17)3(1)15)30-9(20,11(24,25)26)12(27,28)31-8(19,7(18)29)10(21,22)23", "smiles": "FC(=O)C(F)(OC(F)(F)C(F)(OC1=C(F)C(F)=C(F)C(F)=C1F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3211673, "pref_name": "CIS-1,3-DIMETHYLCYCLOPENTANE", "inchikey": "XAZKFISIRYLAEE-KNVOCYPGSA-N", "inchi": "InChI=1/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3", "smiles": "CC1CCC(C)C1"}, {"compound_id": 3254969, "pref_name": "1-DODECYL-4-PHENOXYBENZENE", "inchikey": "XSAHYEQPUFJGKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34O/c1-2-3-4-5-6-7-8-9-10-12-15-22-18-20-24(21-19-22)25-23-16-13-11-14-17-23/h11,13-14,16-21H,2-10,12,15H2,1H3", "smiles": "CCCCCCCCCCCCc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3234413, "pref_name": "FUREGRELATE", "inchikey": "VHWFITPGPFLBGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO3/c17-15(18)14-8-12-7-10(3-4-13(12)19-14)6-11-2-1-5-16-9-11/h1-5,7-9H,6H2,(H,17,18)", "smiles": "OC(=O)c1oc2ccc(Cc3cccnc3)cc2c1"}, {"compound_id": 3255768, "pref_name": "1,3-DIOXOLANE, 4-METHYL-2-PHENYL-", "inchikey": "CDIKGISJRLTLRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3", "smiles": "CC1COC(O1)c2ccccc2"}, {"compound_id": 3443696, "pref_name": "7-(4-((3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-2-OXOINDOLIN-1-YL)METHYL)-3-METHYLPIPERAZIN-1-YL)-1-CYCLOPROPYL-6,8-DIFLUORO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "LIOSFWFIXDBVPW-GYHSTGKTSA-N", "inchi": "InChI=1S/C41H39ClF2N8O7/c1-20-17-49(35-28(43)15-26-34(32(35)44)51(24-6-7-24)18-27(36(26)53)40(55)56)9-10-50(20)19-52-29-8-5-23(42)14-25(29)33(39(52)54)47-41-46-16-22(38(45)48-41)11-21-12-30(57-2)37(59-4)31(13-21)58-3/h5,8,12-16,18,20,24H,6-7,9-11,17,19H2,1-4H3,(H,55,56)(H2,45,46,48)/b47-33-", "smiles": "COc1cc(Cc2cnc(\\N=C\\3/C(=O)N(CN4CCN(CC4C)c5c(F)cc6C(=O)C(=CN(C7CC7)c6c5F)C(=O)O)c8ccc(Cl)cc38)nc2N)cc(OC)c1OC"}, {"compound_id": 3239040, "pref_name": "HEPTANE, 1-ISOTHIOCYANATO-", "inchikey": "LIPUQNPCPLDDBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3", "smiles": "CCCCCCCN=C=S"}, {"compound_id": 3230817, "pref_name": 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"pref_name": "CT-2584", "inchikey": "MZNMZWZGUGFQJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H55N5O3/c1-4-5-6-7-8-9-10-13-16-19-22-31-24-26(36)21-18-15-12-11-14-17-20-23-35-29(37)27-28(32-25-33(27)2)34(3)30(35)38/h25-26,31,36H,4-24H2,1-3H3", "smiles": "CCCCCCCCCCCCNCC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O"}, {"compound_id": 3437753, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(1H-INDOL-2-YL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "RMIFLLKDWMATBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N4O7S/c1-3-36-25(31)23-21(17-13-27-19-11-7-5-9-15(17)19)30(29-33)22(24(38(23,34)35)26(32)37-4-2)18-14-28-20-12-8-6-10-16(18)20/h5-14,21-24,27-28H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2c[nH]c3ccccc23)c4c[nH]c5ccccc45"}, {"compound_id": 3232622, "pref_name": "2,3-DICHLORO-6-NITROANILINE", "inchikey": "RDCOVUDTFKIURA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4Cl2N2O2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H,9H2", "smiles": "O=[N+]([O-])C1=CC=C(Cl)C(Cl)=C1N"}, {"compound_id": 3197654, "pref_name": "P-ETHYL-P'-METHOXYAZOXYBENZENE", "inchikey": "MCKGGSQKOSKNHA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16N2O2/c1-3-12-4-8-14(9-5-12)17(18)16-13-6-10-15(19-2)11-7-13/h4-11H,3H2,1-2H3", "smiles": "O=N(=NC1=CC=C(OC)C=C1)C2=CC=C(C=C2)CC"}, {"compound_id": 3450064, "pref_name": "5-[[4-(2-METHYLBENZOYLOXY)PHENYLMETHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "FFUBSCITTFONOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3S/c1-11-4-2-3-5-14(11)17(22)23-13-8-6-12(7-9-13)10-15-16(21)20-18(24)19-15/h2-9,15H,10H2,1H3,(H2,19,20,21,24)", "smiles": "Cc1ccccc1C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3247600, "pref_name": "1-(2-BENZOFURYL)BUTAN-1-ONE", "inchikey": "WHWXGPFAKAGINR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O2/c1-2-5-11(13)12-10-7-4-3-6-9(10)8-14-12/h3-4,6-8H,2,5H2,1H3", "smiles": "CCCC(=O)c1c2ccccc2co1"}, {"compound_id": 3448900, "pref_name": "3-IODO-N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTH O[2,3-D][1,3]DIOXOL-5-YL]-BENZAMIDE", "inchikey": "MVRIOSZJGXWVLJ-QNMIOERPSA-N", "inchi": "InChI=1S/C29H26INO8/c1-34-22-8-15(9-23(35-2)27(22)36-3)24-17-10-20-21(39-13-38-20)11-18(17)26(19-12-37-29(33)25(19)24)31-28(32)14-5-4-6-16(30)7-14/h4-11,19,24-26H,12-13H2,1-3H3,(H,31,32)/t19-,24+,25-,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4cccc(I)c4)c5cc6OCOc6cc25"}, {"compound_id": 3459863, "pref_name": "2-(2-CHLOROBENZYLIDENE)-5-(4-CHLOROPHENYL)-7-METHYL-3-OXO-2,3-DIHYDRO-5HTHIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLICACID(4-FLUOROPHENYL)AMIDE", "inchikey": "QCOUOIOPPGXSAW-HYARGMPZSA-N", "inchi": "InChI=1S/C27H18Cl2FN3O2S/c1-15-23(25(34)32-20-12-10-19(30)11-13-20)24(16-6-8-18(28)9-7-16)33-26(35)22(36-27(33)31-15)14-17-4-2-3-5-21(17)29/h2-14,24H,1H3,(H,32,34)/b22-14+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccccc3Cl)\\C2=O)c4ccc(Cl)cc4)C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3229240, "pref_name": "1-ISOBUTYL-4-NITROBENZENE", "inchikey": "DCYMLRJKFWGXEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3", "smiles": "CC(C)Cc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3209843, "pref_name": "2-ETHOXYETHYL ACRYLATE", "inchikey": "FWWXYLGCHHIKNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-3-7(8)10-6-5-9-4-2/h3H,1,4-6H2,2H3", "smiles": "CCOCCOC(=O)C=C"}, {"compound_id": 3244456, "pref_name": "N,N-DIMETHYL(NITROBENZYL)AMINE", "inchikey": "FCAMUPIRWKNASD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2O2/c1-10(2)7-8-5-3-4-6-9(8)11(12)13/h3-6H,7H2,1-2H3", "smiles": "O=[N+]([O-])C=1C=CC=CC1CN(C)C"}, {"compound_id": 3238580, "pref_name": "MC\u2010LY(OME)", "inchikey": "QARMBORJLOKVDT-PWMZSGMGSA-N", "inchi": "InChI=1S/C53H73N7O14/c1-28(2)23-39-51(68)59-45(53(71)72)32(6)47(64)57-40(25-36-18-21-41(61)43(27-36)74-11)50(67)55-37(19-17-29(3)24-30(4)42(73-10)26-35-15-13-12-14-16-35)31(5)46(63)56-38(52(69)70)20-22-44(62)60(9)34(8)49(66)54-33(7)48(65)58-39/h12-19,21,24,27-28,30-33,37-40,42,45,61H,8,20,22-23,25-26H2,1-7,9-11H3,(H,54,66)(H,55,67)(H,56,63)(H,57,64)(H,58,65)(H,59,68)(H,69,70)(H,71,72)/b19-17+,29-24+/t30-,31-,32-,33+,37-,38+,39-,40-,42-,45+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CC3=CC(OC)=C(O)C=C3)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3222532, "pref_name": "[D-ASP3]MC-WR", "inchikey": "JFISXJSHBWUTGA-DUJZQNBCSA-N", "inchi": "InChI=1S/C53H71N11O12/c1-29(24-30(2)43(76-7)25-34-14-9-8-10-15-34)19-20-37-31(3)46(67)61-40(51(72)73)21-22-45(66)64(6)33(5)48(69)58-32(4)47(68)62-41(26-35-28-57-38-17-12-11-16-36(35)38)50(71)63-42(52(74)75)27-44(65)59-39(49(70)60-37)18-13-23-56-53(54)55/h8-12,14-17,19-20,24,28,30-32,37,39-43,57H,5,13,18,21-23,25-27H2,1-4,6-7H3,(H,58,69)(H,59,65)(H,60,70)(H,61,67)(H,62,68)(H,63,71)(H,72,73)(H,74,75)(H4,54,55,56)/b20-19+,29-24+/t30-,31-,32+,37-,39-,40+,41-,42+,43-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CC3=CNC4=C3C=CC=C4)=O)=O)=O)=O"}, {"compound_id": 3231990, "pref_name": "CIS-(\u00b1)-2,4-DIMETHYL-2-PHENYL-1,3-DIOXOLANE", "inchikey": "CIHKNVXTQCYONS-KOLCDFICSA-N", "inchi": "InChI=1S/C11H14O2/c1-9-8-12-11(2,13-9)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-,11+/m1/s1", "smiles": "C[C@@H]1CO[C@@](C)(O1)c2ccccc2"}, {"compound_id": 2125707, "pref_name": "AFIMOXIFENE", "inchikey": "TXUZVZSFRXZGTL-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-", "smiles": "CC/C(=C(\\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1"}, {"compound_id": 3439278, "pref_name": "N3,N5-BIS(2,5-DIMETHOXY BENZYL DIENE)-1H-1,2,4-TRIAZOLE-3,5-DIAMINE", "inchikey": "COECDYUPGPIJMJ-XHQRYOPUSA-N", "inchi": "InChI=1S/C20H21N5O4/c1-26-15-5-7-17(28-3)13(9-15)11-21-19-23-20(25-24-19)22-12-14-10-16(27-2)6-8-18(14)29-4/h5-12H,1-4H3,(H,23,24,25)/b21-11+,22-12+", "smiles": "COc1ccc(OC)c(\\C=N\\c2n[nH]c(\\N=C\\c3cc(OC)ccc3OC)n2)c1"}, {"compound_id": 3438452, "pref_name": "(E)-3-(2-CHLORO-4-METHOXYPHENYL)-1-(2-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "SWMYTEZXAFOOLM-VQHVLOKHSA-N", "inchi": "InChI=1S/C16H13ClO3/c1-20-12-8-6-11(14(17)10-12)7-9-16(19)13-4-2-3-5-15(13)18/h2-10,18H,1H3/b9-7+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccccc2O)c(Cl)c1"}, {"compound_id": 3210482, "pref_name": "ISOBUTYL 2-(2,4-DICHLOROPHENOXY)PROPIONATE", "inchikey": "BQVQYSNGMWIMPH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16Cl2O3/c1-8(2)7-17-13(16)9(3)18-12-5-4-10(14)6-11(12)15/h4-6,8-9H,7H2,1-3H3", "smiles": "O=C(OCC(C)C)C(OC1=CC=C(Cl)C=C1Cl)C"}, {"compound_id": 3242038, "pref_name": "5-AZIDO-2-((4-METHOXYPHENYL)AMINO)BENZOIC ACID", "inchikey": "PESQASIOCQOBEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O3/c1-21-11-5-2-9(3-6-11)16-13-7-4-10(17-18-15)8-12(13)14(19)20/h2-8,16H,1H3,(H,19,20)", "smiles": "COc1ccc(Nc2c(cc(cc2)N=[N+]=[N-])C(=O)O)cc1"}, {"compound_id": 3232364, "pref_name": "FENBUTATIN OXIDE", "inchikey": "HOXINJBQVZWYGZ-UHFFFAOYSA-N", "inchi": "InChI=1/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;;/rC60H78OSn2/c1-55(2,49-31-19-13-20-32-49)43-62(44-56(3,4)50-33-21-14-22-34-50,45-57(5,6)51-35-23-15-24-36-51)61-63(46-58(7,8)52-37-25-16-26-38-52,47-59(9,10)53-39-27-17-28-40-53)48-60(11,12)54-41-29-18-30-42-54/h13-42H,43-48H2,1-12H3", "smiles": "O([Sn](CC(C=1C=CC=CC1)(C)C)(CC(C=2C=CC=CC2)(C)C)CC(C=3C=CC=CC3)(C)C)[Sn](CC(C=4C=CC=CC4)(C)C)(CC(C=5C=CC=CC5)(C)C)CC(C=6C=CC=CC6)(C)C"}, {"compound_id": 3258451, "pref_name": "CHOLEST-5-ENE-3-\u00df-YL DIHYDROCINNAMATE", "inchikey": "KPNKAGLPVPTLGB-UHFFFAOYSA-N", "inchi": "InChI=1/C36H54O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-13,15,25-26,29-33H,9-11,14,16-24H2,1-5H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCC=5C=CC=CC5"}, {"compound_id": 3453375, "pref_name": "1-(3-(4-(BENZYLOXY)PHENOXY)PROPYL)-1H-IMIDAZOLE", "inchikey": "GDOCZESOENPXFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O2/c1-2-5-17(6-3-1)15-23-19-9-7-18(8-10-19)22-14-4-12-21-13-11-20-16-21/h1-3,5-11,13,16H,4,12,14-15H2", "smiles": "C(COc1ccc(OCc2ccccc2)cc1)Cn3ccnc3"}, {"compound_id": 3260992, "pref_name": "C12 ALCOHOL, 7 EO, 2 PO", "inchikey": "PBEWVBHMORHPRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O10/c1-4-5-6-7-8-9-10-11-12-13-15-40-29-31(2)42-30-32(3)41-28-27-39-26-25-38-24-23-37-22-21-36-20-19-35-18-17-34-16-14-33/h31-33H,4-30H2,1-3H3", "smiles": "CCCCCCCCCCCCOCC(OCC(C)OCCOCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3232513, "pref_name": "BENZOXAZOLE, 2,5-DIMETHYL-", "inchikey": "XVQGFGKAPKEUFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3", "smiles": "Cc1nc2c(o1)ccc(C)c2"}, {"compound_id": 3258156, "pref_name": "BENZENAMINE, 3-PHENOXY-", "inchikey": "UCSYVYFGMFODMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,13H2", "smiles": "Nc1cccc(Oc2ccccc2)c1"}, {"compound_id": 2321882, "pref_name": "SEPANTRONIUM BROMIDE", "inchikey": "QBIYUDDJPRGKNJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H19N4O3.BrH/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25;/h3-8,11H,9-10,12H2,1-2H3;1H/q+1;/p-1", "smiles": "COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O.[Br-]"}, {"compound_id": 3457833, "pref_name": "3-(2,5-DIMETHOXYSTYRYL)-5-(ETHYLTHIO)-4-P-TOLYL-4H-1,2,4-TRIAZOLE", "inchikey": "PPCLQODHHHFYIA-MDWZMJQESA-N", "inchi": "InChI=1S/C21H23N3O2S/c1-5-27-21-23-22-20(24(21)17-9-6-15(2)7-10-17)13-8-16-14-18(25-3)11-12-19(16)26-4/h6-14H,5H2,1-4H3/b13-8+", "smiles": "CCSc1nnc(\\C=C\\c2cc(OC)ccc2OC)n1c3ccc(C)cc3"}, {"compound_id": 3203198, "pref_name": "5-METHYLISOPHTHALIC ACID", "inchikey": "PMZBHPUNQNKBOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)", "smiles": "Cc1cc(cc(c1)C(=O)O)C(=O)O"}, {"compound_id": 3200299, "pref_name": "ACETOPROPYL ALCOHOL", "inchikey": "JSHPTIGHEWEXRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3", "smiles": "CC(=O)CCCO"}, {"compound_id": 3455663, "pref_name": "5-(2-CHLOROPHENYL)-2-(4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "JHTYGSOLJNHOLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8ClF3N2O2S/c16-12-4-2-1-3-11(12)13-20-14(22)21(24-13)9-5-7-10(8-6-9)23-15(17,18)19/h1-8H", "smiles": "FC(F)(F)Oc1ccc(cc1)N2SC(=NC2=O)c3ccccc3Cl"}, {"compound_id": 3447544, "pref_name": "4-((2-(METHOXYCARBONYL)HYDRAZONO)METHYL)-3-METHYL-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "APIPSZSXPYEGHW-XVNBXDOJSA-N", "inchi": "InChI=1S/C6H8N4O4/c1-4-5(9-14-10(4)12)3-7-8-6(11)13-2/h3H,1-2H3,(H,8,11)/b7-3+", "smiles": "COC(=O)N\\N=C\\c1no[n+]([O-])c1C"}, {"compound_id": 3225690, "pref_name": "LIVIATIN", "inchikey": "SGKRLCUYIXIAHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)", "smiles": "CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O"}, {"compound_id": 3242542, "pref_name": "UNII-3ABK64HG9O", "inchikey": "RFWVPDXUEAKCDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O5/c1-14-10-5-2-3-8(13)15-6(5)4-7-9(10)11-12(16-7)17-11/h2-4,11-12H,1H3", "smiles": "COc1c2ccc(=O)oc2cc2c1C1C(O2)O1"}, {"compound_id": 3230868, "pref_name": "BULGECIN A", "inchikey": "RPNZWZDLNYCCIG-HMMVDTEZSA-N", "inchi": "InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1", "smiles": "CC(=O)N[C@H]1[C@H](O[C@H]2C[C@@H](C(=O)NCCS(=O)(=O)O)N[C@@H]2CO)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1O"}, {"compound_id": 2126573, "pref_name": "EMERAMIDE", "inchikey": "JUTBAVRYDAKVGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)", "smiles": "O=C(NCCS)c1cccc(C(=O)NCCS)c1"}, {"compound_id": 3248413, "pref_name": "TETRAHYDRO-1,3,5,5-TETRAMETHYL-1H-PYRIMIDIN-2-ONE", "inchikey": "OTEZPAVCBPPFLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O/c1-8(2)5-9(3)7(11)10(4)6-8/h5-6H2,1-4H3", "smiles": "CN1CC(C)(C)CN(C)C1=O"}, {"compound_id": 3446451, "pref_name": "7-METHOXY-4-PHENYL-2-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDINE", "inchikey": "WRKICBGFVQTXOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O/c1-24-19-11-10-16-17(15-8-4-2-5-9-15)14-18(21-20(16)22-19)23-12-6-3-7-13-23/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3", "smiles": "COc1ccc2c(cc(nc2n1)N3CCCCC3)c4ccccc4"}, {"compound_id": 3204939, "pref_name": "21-METHYL-2,5,8,11,14,17,20-HEPTAOXADOCOSANE", "inchikey": "LYWMONBTYKZDMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O7/c1-16(2)23-15-14-22-13-12-21-11-10-20-9-8-19-7-6-18-5-4-17-3/h16H,4-15H2,1-3H3", "smiles": "COCCOCCOCCOCCOCCOCCOC(C)C"}, {"compound_id": 3429940, "pref_name": "Z-BUTYLIDENEPHTHALIDE", "inchikey": "WMBOCUXXNSOQHM-FLIBITNWSA-N", "inchi": "InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-", "smiles": "CCC\\C=C\\1/OC(=O)c2ccccc12"}, {"compound_id": 3440035, "pref_name": "1-(4-(1-ACETYL-5-P-TOLYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-4-AMINO-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "ZWBKTACZWQWGQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N6O2/c1-13-4-6-17(7-5-13)20-12-19(24-26(20)15(3)28)16-8-10-18(11-9-16)27-21(29)25(22)14(2)23-27/h4-11,20H,12,22H2,1-3H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(C)cc2)c3ccc(cc3)N4N=C(C)N(N)C4=O"}, {"compound_id": 3226112, "pref_name": "2,3,3',4,4'-PENTACHLOROBIPHENYL (PCB 105)", "inchikey": "WIDHRBRBACOVOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H", "smiles": "c1cc(c(cc1c2ccc(c(c2Cl)Cl)Cl)Cl)Cl"}, {"compound_id": 3453382, "pref_name": "1-(4-(4-ETHYLPHENOXY)BUTYL)-1H-IMIDAZOLE", "inchikey": "NRHUFCAEFOGFQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O/c1-2-14-5-7-15(8-6-14)18-12-4-3-10-17-11-9-16-13-17/h5-9,11,13H,2-4,10,12H2,1H3", "smiles": "CCc1ccc(OCCCCn2ccnc2)cc1"}, {"compound_id": 3428140, "pref_name": "SINAPINATE", "inchikey": "PCMORTLOPMLEFB-ONEGZZNKSA-N", "inchi": "InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+", "smiles": "COc1cc(\\C=C\\C(=O)O)cc(OC)c1O"}, {"compound_id": 3232989, "pref_name": "1,3-BIS(2-(PERFLUORO-7-METHYLOCTYL)-1-ETHYLSULFANYL)PROPAN-2-YL {4-METHYL-3-[(2-METHYLAZIRIDINE-1-CARBONYL)AMINO]PHENYL}CARBAMATE", "inchikey": "KOTYYFRBCSIWOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H27F38N3O3S2/c1-13-3-4-15(9-17(13)77-18(79)78-10-14(78)2)76-19(80)81-16(11-82-7-5-20(38,39)24(44,45)28(52,53)32(60,61)30(56,57)26(48,49)22(42,34(64,65)66)35(67,68)69)12-83-8-6-21(40,41)25(46,47)29(54,55)33(62,63)31(58,59)27(50,51)23(43,36(70,71)72)37(73,74)75/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,76,80)(H,77,79)", "smiles": "CC1CN1C(=O)NC1=CC(NC(=O)OC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)=CC=C1C"}, {"compound_id": 3232421, "pref_name": "4-DODECYLCYCLOHEXAN-1-OL", "inchikey": "QAFWWSONPIVCJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h17-19H,2-16H2,1H3/t17-,18-", "smiles": "CCCCCCCCCCCCC1CCC(O)CC1"}, {"compound_id": 3239077, "pref_name": "CERULENIN", "inchikey": "GVEZIHKRYBHEFX-NQQPLRFYSA-N", "inchi": "InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1", "smiles": "C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(=O)N"}, {"compound_id": 3223171, "pref_name": "FTORMETAZINE", "inchikey": "DOUQJBPSTIKRPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F3N3OS/c1-25-10-12-26(13-11-25)9-8-20(28)27-16-4-2-3-5-18(16)29-19-7-6-15(14-17(19)27)21(22,23)24/h2-7,14H,8-13H2,1H3", "smiles": "CN1CCN(CC1)CCC(=O)N2c3ccccc3Sc4ccc(cc24)C(F)(F)F"}, {"compound_id": 3207479, "pref_name": "3-(4-FLUOROPHENYL)-6-METHYLINDAN-1-ONE", "inchikey": "DMZGDJOWXYJRMX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13FO/c1-10-2-7-13-14(9-16(18)15(13)8-10)11-3-5-12(17)6-4-11/h2-8,14H,9H2,1H3", "smiles": "O=C1C2=CC(=CC=C2C(C3=CC=C(F)C=C3)C1)C"}, {"compound_id": 3443928, "pref_name": "[3H]NEMONAPRIDE", "inchikey": "KRVOJOCLBAAKSJ-RDTXWAMCSA-N", "inchi": "InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1", "smiles": "CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@@H]2C"}, {"compound_id": 3435554, "pref_name": "3-PHENETHYLPHENOL", "inchikey": "AIHZDRMFOVBNAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11,15H,9-10H2", "smiles": "Oc1cccc(CCc2ccccc2)c1"}, {"compound_id": 3237849, "pref_name": "3,7-DECADIEN-1-OL", "inchikey": "NANOXXPHSWMTGR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3", "smiles": "OCCC=CCCC=CCC"}, {"compound_id": 3460327, "pref_name": "1-(3-CHLORO-2-OXO-4-PHENYLAZETIDIN-1-YL)-3-(2-OXO-2-(10H-PHENOTHIAZIN-10-YL)ETHYL)UREA", "inchikey": "CVEIOKXTVKKUGM-CCEZHUSRSA-N", "inchi": "InChI=1S/C26H21ClN4O3S/c27-24-20(15-14-17-8-2-1-3-9-17)31(25(24)33)29-26(34)28-16-23(32)30-18-10-4-6-12-21(18)35-22-13-7-5-11-19(22)30/h1-15,20,24H,16H2,(H2,28,29,34)/b15-14+", "smiles": "ClC1C(\\C=C\\c2ccccc2)N(NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35)C1=O"}, {"compound_id": 3262100, "pref_name": "DODECA-4,8-DIENEDIOIC ACID", "inchikey": "WPSFKKQQTBEENR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h3-6H,1-2,7-10H2,(H,13,14)(H,15,16)", "smiles": "O=C(O)CCC=CCCC=CCCC(=O)O"}, {"compound_id": 3206539, "pref_name": "4-METHYL-2-PHENYL-1,3-DIOXANE", "inchikey": "NJDSRMVYAFOBIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-9-7-8-12-11(13-9)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3", "smiles": "O1CCC(OC1C=2C=CC=CC2)C"}, {"compound_id": 3214818, "pref_name": "3-(1,5-DIMETHYLHEXYL)TETRAHYDRO-2H-PYRAN-2-ONE", "inchikey": "PBJIRSQPYIGFLC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-10(2)6-4-7-11(3)12-8-5-9-15-13(12)14/h10-12H,4-9H2,1-3H3", "smiles": "O=C1OCCCC1C(C)CCCC(C)C"}, {"compound_id": 3221091, "pref_name": "PHENYL GLYCIDYL ETHER", "inchikey": "FQYUMYWMJTYZTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2", "smiles": "C(Oc1ccccc1)C1CO1"}, {"compound_id": 3197690, "pref_name": "3,6,9,12,15,18,21,24,27,30-DECAOXAHEXATETRACONTAN-1-OL", "inchikey": "ZWINLZAYDMUOAE-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3224621, "pref_name": "ACETAMIDE, N-(2-METHOXY-5-METHYLPHENYL)-", "inchikey": "POLMNXCVMYMLSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-7-4-5-10(13-3)9(6-7)11-8(2)12/h4-6H,1-3H3,(H,11,12)", "smiles": "COc1ccc(C)cc1NC(C)=O"}, {"compound_id": 2320197, "pref_name": "CORTODOXONE", "inchikey": "WHBHBVVOGNECLV-OBQKJFGGSA-N", "inchi": "InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO"}, {"compound_id": 3231859, "pref_name": "3,6,9,12-TETRAOXATETRADECAN-1-OL, 14-(NONYLPHENOXY)-", "inchikey": "HRQQEXIVBZHHOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H44O6/c1-2-3-4-5-6-7-8-11-24-12-9-10-13-25(24)31-23-22-30-21-20-29-19-18-28-17-16-27-15-14-26/h9-10,12-13,26H,2-8,11,14-23H2,1H3", "smiles": "CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCO"}, {"compound_id": 3258639, "pref_name": "2,2'-((2-METHYLPROPYL)IMINO)BISETHANOL", "inchikey": "MVVQNBYRSDXHRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3", "smiles": "CC(C)CN(CCO)CCO"}, {"compound_id": 3236093, "pref_name": "4-(1-NAPHTHYL)BUTAN-2-ONE", "inchikey": "VEYCCHNUJNXSRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O/c1-11(15)9-10-13-7-4-6-12-5-2-3-8-14(12)13/h2-8H,9-10H2,1H3", "smiles": "CC(=O)CCc1c2ccccc2ccc1"}, {"compound_id": 3234912, "pref_name": "1-BROMO-4-PROPYLBENZENE", "inchikey": "NUPWGLKBGVNSJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Br/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3H2,1H3", "smiles": "CCCc1ccc(Br)cc1"}, {"compound_id": 3215983, "pref_name": "(2-ENDO,3-EXO)-BICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBONYL DICHLORIDE", "inchikey": "KANQIAARVSWKKG-VZFHVOOUSA-N", "inchi": "InChI=1/C9H8Cl2O2/c10-8(12)6-4-1-2-5(3-4)7(6)9(11)13/h1-2,4-7H,3H2", "smiles": "O=C(Cl)C1C2C=CC(C2)C1C(=O)Cl"}, {"compound_id": 3427474, "pref_name": "2,6-DICHLORO-N-(4-CYANOPHENYLCARBAMOTHIOYL)BENZIMIDAMIDE ", "inchikey": "ORHHQJQFXOBFLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N4S/c16-11-2-1-3-12(17)13(11)14(19)21-15(22)20-10-6-4-9(8-18)5-7-10/h1-7H,(H3,19,20,21,22)", "smiles": "Clc1cccc(Cl)c1C(=N)NC(=S)Nc2ccc(cc2)C#N"}, {"compound_id": 3198807, "pref_name": "2-METHYLBUTYL 2-METHYLISOCROTONATE", "inchikey": "DEJJNOHKWLTTKE-TWGQIWQCSA-N", "inchi": "InChI=1S/C10H18O2/c1-5-8(3)7-12-10(11)9(4)6-2/h6,8H,5,7H2,1-4H3/b9-6-", "smiles": "CCC(C)COC(=O)C(/C)=CC"}, {"compound_id": 3236284, "pref_name": "NITROSO-DAPSONE", "inchikey": "UAQFAHXMXOCEAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8H,13H2", "smiles": "c1cc(ccc1N)S(=O)(=O)c1ccc(cc1)N=O"}, {"compound_id": 3226547, "pref_name": "[D\u2010LEU1,ADDA(OH)5]MC\u2010LR", "inchikey": "KUJGVALYAACNLY-DWMFVRHXSA-N", "inchi": "InChI=1S/C52H80N10O13/c1-28(2)23-39-48(69)60-40(24-29(3)4)49(70)61-43(51(73)74)32(7)45(66)57-37(17-14-22-55-52(53)54)47(68)56-36(19-18-35(27-63)25-30(5)41(75-10)26-34-15-12-11-13-16-34)31(6)44(65)58-38(50(71)72)20-21-42(64)62(9)33(8)46(67)59-39/h11-13,15-16,18-19,25,28-32,36-41,43,63H,8,14,17,20-24,26-27H2,1-7,9-10H3,(H,56,68)(H,57,66)(H,58,65)(H,59,67)(H,60,69)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b19-18+,35-25-/t30-,31-,32-,36-,37-,38+,39+,40-,41-,43+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(CO)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3236048, "pref_name": "1,3-DIOXEPIN, 5,6-DIDEHYDRO-2-HEXYL-4,7-DIHYDRO-", "inchikey": "OTEIBXNTZPRYOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-2-3-4-5-8-11-12-9-6-7-10-13-11/h11H,2-5,8-10H2,1H3", "smiles": "CCCCCCC1OCC#CCO1"}, {"compound_id": 3254155, "pref_name": "1-[2,5-BIS(2,2,2-TRIFLUOROETHOXY)PHENYL]-2,2,2-TRICHLOROETHAN-1-ONE", "inchikey": "WLQMFVQUWGTSSW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H7Cl3F6O3/c13-12(14,15)9(22)7-3-6(23-4-10(16,17)18)1-2-8(7)24-5-11(19,20)21/h1-3H,4-5H2", "smiles": "O=C(C1=CC(OCC(F)(F)F)=CC=C1OCC(F)(F)F)C(Cl)(Cl)Cl"}, {"compound_id": 3212797, "pref_name": "1,3-PROPANEDIAMINE, N,N-DIBUTYL-", "inchikey": "KYCGURZGBKFEQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3", "smiles": "CCCCN(CCCC)CCCN"}, {"compound_id": 3444977, "pref_name": "6-(4-(4-BENZYLPIPERAZIN-1-YL)BUTYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "QHPSLGJXQFNKRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O2S2/c25-20-18-19(28-15-14-27-18)21(26)24(20)9-5-4-8-22-10-12-23(13-11-22)16-17-6-2-1-3-7-17/h1-3,6-7H,4-5,8-16H2", "smiles": "O=C1N(CCCCN2CCN(Cc3ccccc3)CC2)C(=O)C4=C1SCCS4"}, {"compound_id": 3434578, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-M-TOLYLETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "DHBNDADKEQQRGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN4O2S/c1-13(2)25-22(29)21(17-8-6-7-14(3)11-17)28(18-10-9-15(4)19(24)12-18)23(30)20-16(5)31-27-26-20/h6-13,21H,1-5H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3cccc(C)c3"}, {"compound_id": 3230859, "pref_name": "2-CHLORO-6-ETHYLAMINO-4-NITROPHENOL", "inchikey": "CDFNUSAXZDSXKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN2O3/c1-2-10-7-4-5(11(13)14)3-6(9)8(7)12/h3-4,10,12H,2H2,1H3", "smiles": "CCNc1cc(cc(Cl)c1O)[N+]([O-])=O"}, {"compound_id": 3201144, "pref_name": "4-{PHENYL[4-(3-PHENYLPROP-2-EN-1-YL)PIPERAZIN-1-YL]METHYL}PHENOL", "inchikey": "UQMAKWWGLMGUQQ-JXMROGBWSA-N", "inchi": "InChI=1S/C26H28N2O/c29-25-15-13-24(14-16-25)26(23-11-5-2-6-12-23)28-20-18-27(19-21-28)17-7-10-22-8-3-1-4-9-22/h1-16,26,29H,17-21H2/b10-7+", "smiles": "c1ccc(cc1)/C=C/CN1CCN(CC1)C(c1ccccc1)c1ccc(cc1)O"}, {"compound_id": 3212335, "pref_name": "(2S,3S,4S,5R)-6-[2-(2-CHLOROPHENYL)-5-HYDROXY-8-[(3S,4R)-3-HYDROXY-1-METHYLPIPERIDIN-4-YL]-4-OXOCHROMEN-7-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "SYNNBRRQNWDVQW-CAZZKBMBSA-N", "inchi": "InChI=1S/C27H28ClNO11/c1-29-7-6-12(16(32)10-29)19-18(39-27-23(35)21(33)22(34)25(40-27)26(36)37)9-15(31)20-14(30)8-17(38-24(19)20)11-4-2-3-5-13(11)28/h2-5,8-9,12,16,21-23,25,27,31-35H,6-7,10H2,1H3,(H,36,37)/t12-,16+,21-,22-,23+,25-,27?/m0/s1", "smiles": "CN1CC[C@@H]([C@@H](C1)O)c1c(cc(c2c(=O)cc(c3ccccc3Cl)oc12)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3196410, "pref_name": "ACETAMIDE, N-(5-AMINO-2,4-DIMETHYLPHENYL)-", "inchikey": "HAEMXAKFQGXEGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-6-4-7(2)10(5-9(6)11)12-8(3)13/h4-5H,11H2,1-3H3,(H,12,13)", "smiles": "CC(=O)Nc1cc(N)c(C)cc1C"}, {"compound_id": 3122910, "pref_name": "AVUTOMETINIB", "inchikey": "LMMJFBMMJUMSJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)", "smiles": "CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F"}, {"compound_id": 3248989, "pref_name": "{2-(2,4-DICHLOROPHENYL)-2-[(1H-1,2,4-TRIAZOL-1-YL)METHYL]-1,3-DIOXOLAN-4-YL}METHYL METHANESULFONATE", "inchikey": "QIMASXGTWQEFGS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3", "smiles": "O=S(=O)(OCC1OC(OC1)(C2=CC=C(Cl)C=C2Cl)CN3N=CN=C3)C"}, {"compound_id": 3261509, "pref_name": "CLOBENZOREX", "inchikey": "LRXXRIXDSAEIOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3", "smiles": "CC(Cc1ccccc1)NCc1ccccc1Cl"}, {"compound_id": 3231062, "pref_name": "TERT-BUTYL 1H-PYRROL-1-YLCARBAMATE", "inchikey": "JDOTVVAIWOCYFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)10-11-6-4-5-7-11/h4-7H,1-3H3,(H,10,12)", "smiles": "CC(C)(C)OC(=O)Nn1cccc1"}, {"compound_id": 3255244, "pref_name": "4-(5-METHYL-1-METHYLENE-4-HEXENYL)-1-(4-METHYLPENT-3-ENYL)CYCLOHEXENE", "inchikey": "GJYJYFHBOBUTBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h8-9,12,20H,5-7,10-11,13-15H2,1-4H3", "smiles": "CC(C)=CCCC(=C)C1CCC(=CC1)CCC=C(C)C"}, {"compound_id": 3238637, "pref_name": "1-(4-ACETYLPHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "ISGBKWSEHGAUNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO3/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(13)16/h2-7H,1H3", "smiles": "CC(=O)c1ccc(cc1)N1C(=O)C=CC1=O"}, {"compound_id": 3448507, "pref_name": "N-[[3-[(3-CHLOROPHENYL)METHYL]-2-FURYL]OXY-(DIETHYLAMINO)PHOSPHORYL]-N-ETHYL-ETHANAMINE", "inchikey": "SYHZUNWCWKGNER-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN2O3P/c1-5-21(6-2)26(23,22(7-3)8-4)25-19-17(12-13-24-19)14-16-10-9-11-18(20)15-16/h9-13,15H,5-8,14H2,1-4H3", "smiles": "CCN(CC)P(=O)(Oc1occc1Cc2cccc(Cl)c2)N(CC)CC"}, {"compound_id": 3237746, "pref_name": "1-METHYLGUANINE", "inchikey": "RFLVMTUMFYRZCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)", "smiles": "Cn1c(N)nc2nc[nH]c2c1=O"}, {"compound_id": 3254799, "pref_name": "2-(OCTYLOXY)ETHANOL", "inchikey": "ZQCIMPBZCZUDJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3", "smiles": "CCCCCCCCOCCO"}, {"compound_id": 3194364, "pref_name": "DIETHYL (1-OXOBUTYL)SUCCINATE", "inchikey": "CZWWKAPYGDDMPF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O5/c1-4-7-10(13)9(12(15)17-6-3)8-11(14)16-5-2/h9H,4-8H2,1-3H3", "smiles": "O=C(OCC)CC(C(=O)OCC)C(=O)CCC"}, {"compound_id": 3236641, "pref_name": "2-(4-CHLORO-5-METHYL-2-TETRADECYLPHENOXY)ETHYL (1-(3-CHLOROPHENYL)-4,5-DIHYDRO-5-OXO-1H-PYRAZOL-3-YL)CARBAMATE", "inchikey": "XUAJUKQKJZJNMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H45Cl2N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-26-22-29(35)25(2)21-30(26)41-19-20-42-33(40)36-31-24-32(39)38(37-31)28-18-15-17-27(34)23-28/h15,17-18,21-23H,3-14,16,19-20,24H2,1-2H3,(H,36,37,40)", "smiles": "CCCCCCCCCCCCCCc1c(OCCOC(=O)NC2=NN(C(=O)C2)c2cc(Cl)ccc2)cc(C)c(Cl)c1"}, {"compound_id": 3239761, "pref_name": "(Z)-HEXADEC-7-ENYL ACETATE", "inchikey": "QVXFGVVYTKZLJN-KHPPLWFESA-N", "inchi": "InChI=1/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h10-11H,3-9,12-17H2,1-2H3", "smiles": "O=C(OCCCCCCC=CCCCCCCCC)C"}, {"compound_id": 3459073, "pref_name": "3[(3-HYDROXY-BENZYLIDENE)-AMINO]-2-PHENYL-3H-QUINAZOLIN-4-ONE", "inchikey": "KDIPRNQNOMSPQY-HYARGMPZSA-N", "inchi": "InChI=1S/C21H15N3O2/c25-17-10-6-7-15(13-17)14-22-24-20(16-8-2-1-3-9-16)23-19-12-5-4-11-18(19)21(24)26/h1-14,25H/b22-14+", "smiles": "Oc1cccc(\\C=N\\N2C(=O)c3ccccc3N=C2c4ccccc4)c1"}, {"compound_id": 3258325, "pref_name": "4-PENTYLPHENYL 4'-HEPTYL(1,1'-BIPHENYL)-4-CARBOXYLATE", "inchikey": "PDQIXOGFLRWAKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H38O2/c1-3-5-7-8-10-12-25-13-17-27(18-14-25)28-19-21-29(22-20-28)31(32)33-30-23-15-26(16-24-30)11-9-6-4-2/h13-24H,3-12H2,1-2H3", "smiles": "CCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(CCCCC)cc1"}, {"compound_id": 3439808, "pref_name": "5-[3-(3-CYANO-4,6-DIMETHYL-2-OXO-2H-PYRIDIN-1-YL)-PROPOXY]-3-METHYL-1-PHENYL-1HPYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER", "inchikey": "KDABFFZNCUHBJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O4/c1-5-31-24(30)21-18(4)26-28(19-10-7-6-8-11-19)23(21)32-13-9-12-27-17(3)14-16(2)20(15-25)22(27)29/h6-8,10-11,14H,5,9,12-13H2,1-4H3", "smiles": "CCOC(=O)c1c(C)nn(c1OCCCN2C(=CC(=C(C#N)C2=O)C)C)c3ccccc3"}, {"compound_id": 3245201, "pref_name": "2-ETHOXYETHYL LACTATE", "inchikey": "WWLJGQOZMKGWOW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O4/c1-3-10-4-5-11-7(9)6(2)8/h6,8H,3-5H2,1-2H3", "smiles": "O=C(OCCOCC)C(O)C"}, {"compound_id": 3448164, "pref_name": "CIS-DIETHYL-2-CYANO-5-((DIMETHYLAMINO)METHYL)-1,3-DITHIAN-2-YLPHOSPHONATE OXALATE", "inchikey": "JXTYKHCTIRXJIX-IWKKHLOMSA-N", "inchi": "InChI=1S/C12H23N2O3PS2.C2H2O4/c1-5-16-18(15,17-6-2)12(10-13)19-8-11(9-20-12)7-14(3)4;3-1(4)2(5)6/h11H,5-9H2,1-4H3;(H,3,4)(H,5,6)/t11-,12+;", "smiles": "CCOP(=O)(OCC)[C@@]1(SC[C@H](CN(C)C)CS1)C#N.OC(=O)C(=O)O"}, {"compound_id": 3210009, "pref_name": "PHENAMPROMIDE", "inchikey": "DHTRHEVNFFZCNU-OAHLLOKOSA-N", "inchi": "InChI=1/C17H26N2O/c1-3-17(20)19(16-10-6-4-7-11-16)15(2)14-18-12-8-5-9-13-18/h4,6-7,10-11,15H,3,5,8-9,12-14H2,1-2H3", "smiles": "O=C(N(C=1C=CC=CC1)C(C)CN2CCCCC2)CC"}, {"compound_id": 3201636, "pref_name": "ISOBUTYL (Z)-DOCOS-13-ENOATE", "inchikey": "VTAMRSRSTWWDEQ-QXMHVHEDSA-N", "inchi": "InChI=1/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(27)28-24-25(2)3/h11-12,25H,4-10,13-24H2,1-3H3", "smiles": "O=C(OCC(C)C)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3238574, "pref_name": "CHLOROCYCLOOCTANE", "inchikey": "LDOZEEFSUYHNPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15Cl/c9-8-6-4-2-1-3-5-7-8/h8H,1-7H2", "smiles": "ClC1CCCCCCC1"}, {"compound_id": 3200786, "pref_name": "2,4-DIAMINOPYRIMIDINE", "inchikey": "YAAWASYJIRZXSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)", "smiles": "Nc1nc(N)ncc1"}, {"compound_id": 3261710, "pref_name": "3-HEPTEN-2-ONE", "inchikey": "JHHZQADGLDKIPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+", "smiles": "CCC/C=C/C(=O)C"}, {"compound_id": 3255024, "pref_name": "N-METHYL-N,4-DINITROSOANILINE", "inchikey": "FMGUJLASXUBMOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O2/c1-10(9-12)7-4-2-6(8-11)3-5-7/h2-5H,1H3", "smiles": "CN(N=O)c1ccc(cc1)N=O"}, {"compound_id": 3230763, "pref_name": "(4A,8A,12A,13R,14S)-16-ISOPROPYL-17,19-DINORATIS-15-ENE-4,13,14-TRICARBOXYLIC ACID", "inchikey": "PXYRCOIAFZBLBN-SGYGTOPRSA-N", "inchi": "InChI=1/C24H34O6/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(29)30)16(24)10-13(14)17(19(25)26)18(24)20(27)28/h11-13,15-18H,5-10H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)", "smiles": "O=C(O)C1C2C(=CC3(CCC4C(C(=O)O)(C)CCCC4(C)C3C2)C1C(=O)O)C(C)C"}, {"compound_id": 3194465, "pref_name": "ETHYLDIMETHYL(OCTADECYL)AMMONIUM ETHYL SULPHATE", "inchikey": "NRLUCCYRQRCHIJ-UHFFFAOYSA-M", "inchi": "InChI=1/C22H48N.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;1-2-6-7(3,4)5/h5-22H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1", "smiles": "O=S(=O)([O-])OCC.CCCCCCCCCCCCCCCCCC[N+](C)(C)CC"}, {"compound_id": 3220745, "pref_name": "1-[[4-[(DIMETHYLPHENYL)AZO]PHENYL]AZO]-2-NAPHTHOL", "inchikey": "GWLFIRIFNHECNX-UHFFFAOYSA-N", "inchi": "InChI=1/C24H20N4O/c1-16-6-5-9-22(17(16)2)27-25-19-11-13-20(14-12-19)26-28-24-21-8-4-3-7-18(21)10-15-23(24)29/h3-15,29H,1-2H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=CC=C(N=NC4=CC=CC(=C4C)C)C=C3"}, {"compound_id": 3445414, "pref_name": "17-OXIMINO-5-ANDROSTEN-3BETA-YL 4-NITROBENZOATE", "inchikey": "PVOITEJPDSWWHG-BNZQIVHVSA-N", "inchi": "InChI=1S/C26H32N2O5/c1-25-13-11-19(33-24(29)16-3-6-18(7-4-16)28(31)32)15-17(25)5-8-20-21-9-10-23(27-30)26(21,2)14-12-22(20)25/h3-7,19-22,30H,8-15H2,1-2H3/b27-23+/t19-,20-,21-,22-,25-,26-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC(=O)c5ccc(cc5)[N+](=O)[O-])[C@@H]1CC/C/2=N\\O"}, {"compound_id": 3221606, "pref_name": "2,2,2-TRICHLORO-1-METHOXYETHANOL", "inchikey": "LVMUSFXOLZJHFU-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5Cl3O2/c1-8-2(7)3(4,5)6/h2,7H,1H3", "smiles": "ClC(Cl)(Cl)C(O)OC"}, {"compound_id": 3241249, "pref_name": "2-IODOPERFLUOROBUTANE", "inchikey": "FBJVLVWUMYWJMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F9I/c5-1(6,3(8,9)10)2(7,14)4(11,12)13", "smiles": "FC(F)(F)C(F)(F)C(F)(I)C(F)(F)F"}, {"compound_id": 2127898, "pref_name": "PRAVASTATIN", "inchikey": "TUZYXOIXSAXUGO-PZAWKZKUSA-N", "inchi": "InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21"}, {"compound_id": 3434321, "pref_name": "(Z)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(1-NITRO-2-(THIOPHEN-2-YL)VINYL)-1,4,5,6-TETRAHYDROPYRIMIDINE HYDROCHLORIC ACID SALT", "inchikey": "PPQKPZHQMSEFII-WQRRWHLMSA-N", "inchi": "InChI=1S/C16H15ClN4O2S.ClH/c17-15-5-4-12(10-19-15)11-20-7-2-6-18-16(20)14(21(22)23)9-13-3-1-8-24-13;/h1,3-5,8-10H,2,6-7,11H2;1H/b14-9-;", "smiles": "Cl.[O-][N+](=O)\\C(=C/c1cccs1)\\C2=NCCCN2Cc3ccc(Cl)nc3"}, {"compound_id": 3235949, "pref_name": "FLUPERLAPINE", "inchikey": "OBWGMKKHCLHVIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3", "smiles": "CN1CCN(CC1)C2=Nc3cc(F)ccc3Cc4ccccc24"}, {"compound_id": 3240242, "pref_name": "N,N'-BIS(2-AMINOETHYL)ETHYLENEDIAMINE, MONO[1-METHYL-2-(OCTYLOXY)ETHYL] DERIVATIVE", "inchikey": "NEYQJWIFNBCOHF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H40N4O/c1-3-4-5-6-7-8-15-22-16-17(2)21-14-13-20-12-11-19-10-9-18/h17,19-21H,3-16,18H2,1-2H3", "smiles": "O(CCCCCCCC)CC(NCCNCCNCCN)C"}, {"compound_id": 3456601, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(4-METHOXYPHENYL)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "QEJLNMGGCHTSES-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O2S/c1-14-13-24(20(25)19(14)15-9-11-16(26-4)12-10-15)22(2,3)21-23-17-7-5-6-8-18(17)27-21/h5-12H,13H2,1-4H3", "smiles": "COc1ccc(cc1)C2=C(C)CN(C2=O)C(C)(C)c3nc4ccccc4s3"}, {"compound_id": 3209709, "pref_name": "BENZOIC ACID, 4-AMINO-, METHYL ESTER", "inchikey": "LZXXNPOYQCLXRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3", "smiles": "COC(=O)c1ccc(N)cc1"}, {"compound_id": 3211994, "pref_name": "2-CHLORO-3-HYDROXY-P-ANISALDEHYDE", "inchikey": "DTMJGFBJQBQOIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c1-12-6-3-2-5(4-10)7(9)8(6)11/h2-4,11H,1H3", "smiles": "COc1c(O)c(Cl)c(C=O)cc1"}, {"compound_id": 3222739, "pref_name": "PROPANEDINITRILE, (1-ETHOXYETHYLIDENE)-", "inchikey": "BOSVWXDDFBSSIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H3", "smiles": "CCOC(=C(C#N)C#N)C"}, {"compound_id": 3252423, "pref_name": "1-FLUOROHEPTANE", "inchikey": "BITLXSQYFZTQGC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15F/c1-2-3-4-5-6-7-8/h2-7H2,1H3", "smiles": "FCCCCCCC"}, {"compound_id": 3202793, "pref_name": "BENZYL (S)-2,5-DIOXOOXAZOLIDINE-4-ACETATE", "inchikey": "QNIPTEJAZIWFHH-VIFPVBQESA-N", "inchi": "InChI=1/C12H11NO5/c14-10(6-9-11(15)18-12(16)13-9)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)", "smiles": "O=C1OC(=O)C(N1)CC(=O)OCC=2C=CC=CC2"}, {"compound_id": 3207686, "pref_name": "2,2'-((3-BROMOPHENYL)IMINO)BISETHANOL", "inchikey": "XINJBHMYJJBTBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14BrNO2/c11-9-2-1-3-10(8-9)12(4-6-13)5-7-14/h1-3,8,13-14H,4-7H2", "smiles": "OCCN(CCO)c1cccc(Br)c1"}, {"compound_id": 3228679, "pref_name": "5-(5-CHLORO-1,3-DIHYDRO-1,3-DIMETHYL-2H-BENZIMIDAZOL-2-YLIDENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-ACETIC ACID", "inchikey": "OFJGGNFWLYDYSG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12ClN3O3S2/c1-16-8-4-3-7(15)5-9(8)17(2)12(16)11-13(21)18(6-10(19)20)14(22)23-11/h3-5H,6H2,1-2H3,(H,19,20)", "smiles": "O=C(O)CN1C(=O)C(SC1=S)=C2N(C3=CC=C(Cl)C=C3N2C)C"}, {"compound_id": 3455748, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[2-CHLORO-4-(3,3-DICHLORO-2-PROPENYLOXY)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "WGYSYQQCWDDCRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl3IN2O3S/c1-22(2,12-32-3)28-21(30)19-14(5-4-6-16(19)26)20(29)27-17-8-7-13(11-15(17)23)31-10-9-18(24)25/h4-9,11H,10,12H2,1-3H3,(H,27,29)(H,28,30)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2Cl"}, {"compound_id": 3454982, "pref_name": "(E)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANO-N-METHYLBENZIMIDAMIDE", "inchikey": "HPUXHJVUWWLTLV-XDJHFCHBSA-N", "inchi": "InChI=1S/C15H13ClN4/c1-20(10-12-7-8-14(16)18-9-12)15(19-11-17)13-5-3-2-4-6-13/h2-9H,10H2,1H3/b19-15+", "smiles": "CN(Cc1ccc(Cl)nc1)\\C(=N\\C#N)\\c2ccccc2"}, {"compound_id": 3261196, "pref_name": "1,2,3,4-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "DJHHDLMTUOLVHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H", "smiles": "ClC1=C(Cl)C(Cl)=C2OC3=CC=CC=C3OC2=C1Cl;Clc1c(Cl)c(Cl)c2Oc3ccccc3Oc2c1Cl"}, {"compound_id": 3233751, "pref_name": "2-(HEXYLOXY)ETHYL LAURATE", "inchikey": "CYESQOILIGXMLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O3/c1-3-5-7-9-10-11-12-13-14-16-20(21)23-19-18-22-17-15-8-6-4-2/h3-19H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCCOCCCCCC"}, {"compound_id": 3460223, "pref_name": "(E)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)-N'-(2-ISOPROPYL-5-METHYLCYCLOHEXYLIDENE)BENZOHYDRAZIDE", "inchikey": "VPBZFTHCLLFUBR-ZTKZIYFRSA-N", "inchi": "InChI=1S/C24H26F3N3O/c1-22(2)15-11-12-23(22,3)20(14-15)29-30-21(31)18-9-4-5-10-19(18)28-17-8-6-7-16(13-17)24(25,26)27/h4-10,13,15,28H,11-12,14H2,1-3H3,(H,30,31)/b29-20+", "smiles": "CC1(C)C2CCC1(C)\\C(=N\\NC(=O)c3ccccc3Nc4cccc(c4)C(F)(F)F)\\C2"}, {"compound_id": 3210416, "pref_name": "(3-AMINOPROPYL)CARBAMIC ACID", "inchikey": "JLZOGLJEROCEQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O2/c5-2-1-3-6-4(7)8/h6H,1-3,5H2,(H,7,8)", "smiles": "NCCCNC(=O)O"}, {"compound_id": 3451186, "pref_name": "5-FLUORO-2-HYDROXYBENZALDEHYDE-D-ALANINE", "inchikey": "BBAKYUOOYMMTAF-HDDZKMFUSA-N", "inchi": "InChI=1S/C10H10FNO3/c1-6(10(14)15)12-5-7-4-8(11)2-3-9(7)13/h2-6,13H,1H3,(H,14,15)/b12-5+/t6-/m1/s1", "smiles": "C[C@@H](\\N=C\\c1cc(F)ccc1O)C(=O)O"}, {"compound_id": 3435412, "pref_name": "METHYL 2-((1H-1,2,4-TRIAZOL-3-YL)DISULFANYL)BENZOATE", "inchikey": "YHLGIGNITIQGQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O2S2/c1-15-9(14)7-4-2-3-5-8(7)16-17-10-11-6-12-13-10/h2-6H,1H3,(H,11,12,13)", "smiles": "COC(=O)c1ccccc1SSc2nc[nH]n2"}, {"compound_id": 3226265, "pref_name": "DIETHYLMETHYLBENZENEDIAMINE", "inchikey": "XPXUSWQGKLLSSN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18N2/c1-3-8(4-2)9-6-5-7-10(12)11(9)13/h5-8H,3-4,12-13H2,1-2H3", "smiles": "NC1=CC=CC(=C1N)C(CC)CC"}, {"compound_id": 3428472, "pref_name": "5-(3-DIMETHYLAMINO-PROPYLAMINO)-8-HYDROXY-2,10B-DIAZA-ACEANTHRYLEN-6-ONE (2.0MHCL) ", "inchikey": "JLQSQGCFCWZQSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4O2/c1-22(2)9-3-8-20-14-5-6-15-18-17(14)19(25)13-10-12(24)4-7-16(13)23(18)11-21-15/h4-7,10-11,20,24H,3,8-9H2,1-2H3", "smiles": "CN(C)CCCNc1ccc2ncn3c4ccc(O)cc4C(=O)c1c23"}, {"compound_id": 3230829, "pref_name": "METHANESULFONIC ACID, TRIFLUORO-, ETHYL ESTER", "inchikey": "UVECLJDRPFNRRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5F3O3S/c1-2-9-10(7,8)3(4,5)6/h2H2,1H3", "smiles": "CCOS(=O)(=O)C(F)(F)F"}, {"compound_id": 3454149, "pref_name": "N2-(5-CHLORO-2-METHYLPHENYL)-5,6-DIMETHYL-N3-PENTYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "UCJHJMOGJXJPJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN4O2/c1-5-6-7-10-22-19(26)17-18(24-14(4)13(3)23-17)20(27)25-16-11-15(21)9-8-12(16)2/h8-9,11H,5-7,10H2,1-4H3,(H,22,26)(H,25,27)", "smiles": "CCCCCNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2C"}, {"compound_id": 3439209, "pref_name": "2-(2-BROMO-PHENYL)-3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-THIAZOLIDIN-4-ONE", "inchikey": "KVXNZGQNUWCZJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H25BrN6O4S/c1-17-14-26(39)41-24-15-20(12-13-21(17)24)40-30-34-28(33-29(35-30)36(2)3)32-18-8-10-19(11-9-18)37-25(38)16-42-27(37)22-6-4-5-7-23(22)31/h4-15,27H,16H2,1-3H3,(H,32,33,34,35)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SCC3=O)c4ccccc4Br)nc(Oc5ccc6C(=CC(=O)Oc6c5)C)n1"}, {"compound_id": 3250628, "pref_name": "L-CYSTINE S,S-DIOXIDE", "inchikey": "RXQXJZDPDXVIEN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12N2O6S2/c7-3(5(9)10)1-15-16(13,14)2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)", "smiles": "O=C(O)C(N)CSS(=O)(=O)CC(N)C(=O)O"}, {"compound_id": 3446933, "pref_name": "N-(2,4-DIFLUOROPHENOXY)-1,5-DIMETHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "UFNBLLGIBDIRKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16F5N3O3/c1-11-17(18(29)27-31-16-7-6-14(21)9-15(16)22)19(26-28(11)2)30-10-12-4-3-5-13(8-12)20(23,24)25/h3-9H,10H2,1-2H3,(H,27,29)", "smiles": "Cc1c(C(=O)NOc2ccc(F)cc2F)c(OCc3cccc(c3)C(F)(F)F)nn1C"}, {"compound_id": 3216735, "pref_name": "2-MORPHOLINOETHYLAMINE", "inchikey": "RWIVICVCHVMHMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2", "smiles": "NCCN1CCOCC1"}, {"compound_id": 3219387, "pref_name": "3-((2-HYDROXYETHYL)AMINO)PROPANOL", "inchikey": "IFPJFPROEPHIMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO2/c7-4-1-2-6-3-5-8/h6-8H,1-5H2", "smiles": "OCCCNCCO"}, {"compound_id": 3439733, "pref_name": "6-BROMO-3-(6-(2-BROMOPHENYL)-2-(MORPHOLINOMETHYLAMINO)PYRIMIDIN-4-YL)-2H-CHROMEN-2-ONE", "inchikey": "MUXBPACCXWRLQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20Br2N4O3/c25-16-5-6-22-15(11-16)12-18(23(31)33-22)21-13-20(17-3-1-2-4-19(17)26)28-24(29-21)27-14-30-7-9-32-10-8-30/h1-6,11-13H,7-10,14H2,(H,27,28,29)", "smiles": "Brc1ccc2OC(=O)C(=Cc2c1)c3cc(nc(NCN4CCOCC4)n3)c5ccccc5Br"}, {"compound_id": 3451135, "pref_name": "3-ACRIDIN-9-YLMETHYL-5-(4-METHANESULFONYL-BENZYLIDENE)-THIAZOLIDINE-2,4-DIONE", "inchikey": "RBNZIKQSAGEIRJ-UCQKPKSFSA-N", "inchi": "InChI=1S/C25H18N2O4S2/c1-33(30,31)17-12-10-16(11-13-17)14-23-24(28)27(25(29)32-23)15-20-18-6-2-4-8-21(18)26-22-9-5-3-7-19(20)22/h2-14H,15H2,1H3/b23-14-", "smiles": "CS(=O)(=O)c1ccc(\\C=C\\2/SC(=O)N(Cc3c4ccccc4nc5ccccc35)C2=O)cc1"}, {"compound_id": 3256328, "pref_name": "C10-ALKYL 2 ETHYL SULFATE", "inchikey": "USMLZGRXDHKWKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O6S/c1-2-3-4-5-6-7-8-9-10-18-11-12-19-13-14-20-21(15,16)17/h2-14H2,1H3,(H,15,16,17)", "smiles": "OS(OCCOCCOCCCCCCCCCC)(=O)=O"}, {"compound_id": 3248982, "pref_name": "DIMETHYL FORMYLSUCCINATE", "inchikey": "RYFFRHSMYJVFER-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O5/c1-11-6(9)3-5(4-8)7(10)12-2/h4-5H,3H2,1-2H3", "smiles": "O=CC(C(=O)OC)CC(=O)OC"}, {"compound_id": 3239778, "pref_name": "2-BROMO-3-HYDROXY-1-NAPHTHOIC ACID", "inchikey": "JTLGFIIPOXUJME-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7BrO3/c12-10-8(13)5-6-3-1-2-4-7(6)9(10)11(14)15/h1-5,13H,(H,14,15)", "smiles": "OC(=O)c1c(Br)c(O)cc2ccccc12"}, {"compound_id": 3434513, "pref_name": "2BETA-(2-(PHENYLTHIO)ETHOXY)CLOVAN-9ALPHA-OL", "inchikey": "DJLMTUROYCIYRP-QWCYLASJSA-N", "inchi": "InChI=1S/C23H34O2S/c1-21(2)15-20(25-13-14-26-17-7-5-4-6-8-17)23-12-10-19(24)22(3,16-23)11-9-18(21)23/h4-8,18-20,24H,9-16H2,1-3H3/t18-,19+,20-,22-,23-/m0/s1", "smiles": "CC1(C)C[C@H](OCCSc2ccccc2)[C@]34CC[C@@H](O)[C@@](C)(CC[C@@H]13)C4"}, {"compound_id": 3458086, "pref_name": "N-(4-CHLOROPHENYL)-2-(1-((DIETHYLAMINO)METHYL)-2-OXOINDOLIN-3-YLIDENE)HYDRAZINE CARBOTHIOAMIDE", "inchikey": "MLWYPLVEFUOHAD-PTGBLXJZSA-N", "inchi": "InChI=1S/C20H22ClN5OS/c1-3-25(4-2)13-26-17-8-6-5-7-16(17)18(19(26)27)23-24-20(28)22-15-11-9-14(21)10-12-15/h5-12H,3-4,13H2,1-2H3,(H2,22,24,28)/b23-18+", "smiles": "CCN(CC)CN1C(=O)\\C(=N\\NC(=S)Nc2ccc(Cl)cc2)\\c3ccccc13"}, {"compound_id": 3251378, "pref_name": "ACETIC ACID, (4,6-DIMETHYLPYRIMIDIN-2-YLTHIO)-", "inchikey": "ZISGTWODACVVLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2S/c1-5-3-6(2)10-8(9-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)", "smiles": "Cc1cc(C)nc(SCC(=O)O)n1"}, {"compound_id": 3431566, "pref_name": "5-CHLORO-4-[(8-METHOXY-2-TRIFLUOROMETHYL-QUINOLINE-5-CARBONYL)-AMINO]-1-OXO-1,2-DIHYDRO-PYRIDINIUM ", "inchikey": "VRAURXTWLCTALJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClF3N3O3/c1-27-13-4-2-10(9-3-5-14(17(19,20)21)23-15(9)13)16(25)22-12-6-7-24(26)8-11(12)18/h2-8H,1H3,(H,22,25)", "smiles": "COc1ccc(C(=O)Nc2cc[n+]([O-])cc2Cl)c3ccc(nc13)C(F)(F)F"}, {"compound_id": 3446369, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(3''-ETHOXY)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "LWSQUDITYPSJAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24N2O/c1-2-32-24-17-11-16-23(20-24)31-28(22-14-7-4-8-15-22)29(31)25-18-9-10-19-26(25)30-27(29)21-12-5-3-6-13-21/h3-20,28H,2H2,1H3", "smiles": "CCOc1cccc(c1)N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3429131, "pref_name": "3-(1H-INDOL-3-YL)-4-(P-TOLYLAMINO)-1H-PYRROLE-2,5-DIONE ", "inchikey": "DCSBXOVVLXDJFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O2/c1-11-6-8-12(9-7-11)21-17-16(18(23)22-19(17)24)14-10-20-15-5-3-2-4-13(14)15/h2-10,20H,1H3,(H2,21,22,23,24)", "smiles": "Cc1ccc(NC2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)cc1"}, {"compound_id": 3258685, "pref_name": "[P-(DIMETHYLAMINO)PHENYL] [(P-(DIMETHYLAMINO)PHENYL)]PHOSPHONITE", "inchikey": "QZAYYDDWEKUKDC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12NO2P/c1-9(2)7-3-5-8(6-4-7)12(10)11/h3-6,10-11H,1-2H3", "smiles": "OP(O)C1=CC=C(C=C1)N(C)C"}, {"compound_id": 3431484, "pref_name": "N-GERANYL-N'-(2-ADAMANTYL)ETHANE-1,2-DIAMINE DIHYDROCHLORIDE ", "inchikey": "RZHMMKGXUDVQCD-VYYXIRCESA-N", "inchi": "InChI=1S/C22H38N2.ClH/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18;/h5,7,18-24H,4,6,8-15H2,1-3H3;1H/b17-7+;", "smiles": "Cl.CC(=CCC\\C(=C\\CNCCNC1C2CC3CC(CC1C3)C2)\\C)C"}, {"compound_id": 3232194, "pref_name": "HONOKIOL", "inchikey": "FVYXIJYOAGAUQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2", "smiles": "C=CCc1ccc(c(c1)c2ccc(c(c2)CC=C)O)O"}, {"compound_id": 3439192, "pref_name": "4-((4-(4-(2-(1H-TETRAZOL-5-YL)BENZAMIDO)BENZYL)-5-BUTYL-4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL)BENZOIC ACID", "inchikey": "HKVGIAXIVBZAIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N8O3S/c1-2-3-8-25-31-34-29(41-18-20-9-13-21(14-10-20)28(39)40)37(25)17-19-11-15-22(16-12-19)30-27(38)24-7-5-4-6-23(24)26-32-35-36-33-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,30,38)(H,39,40)(H,32,33,35,36)", "smiles": "CCCCc1nnc(SCc2ccc(cc2)C(=O)O)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3439570, "pref_name": "6-BROMO-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)-3-(4-(4-(DIMETHYLAMINO)BENZYLIDENEAMINO)PHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "GHCDMYUSLBJSEP-KEGTUQKMSA-N", "inchi": "InChI=1S/C36H28BrCl2N5O/c1-43(2)27-15-10-23(11-16-27)22-40-26-13-17-28(18-14-26)44-34(41-33-19-12-25(37)21-29(33)36(44)45)20-24-6-3-4-9-32(24)42-35-30(38)7-5-8-31(35)39/h3-19,21-22,42H,20H2,1-2H3/b40-22+", "smiles": "CN(C)c1ccc(\\C=N\\c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)cc1"}, {"compound_id": 3244776, "pref_name": "(2S,3S,4S,5R)-6-[2-[2-(4-CHLOROPHENYL)-6,6-DIMETHYL-1-PHENYL-5,7-DIHYDROPYRROLIZIN-3-YL]ACETYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "WHKFJCYVPLCOGR-TXZJZKILSA-N", "inchi": "InChI=1S/C29H30ClNO8/c1-29(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(30)11-9-16)18(31(19)14-29)12-20(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h3-11,23-26,28,33-35H,12-14H2,1-2H3,(H,36,37)/t23-,24-,25+,26-,28?/m0/s1", "smiles": "CC1(C)Cc2c(c3ccccc3)c(c3ccc(cc3)Cl)c(CC(=O)OC3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)n2C1"}, {"compound_id": 3231322, "pref_name": "3,4-DIHYDRO-8-((METHYLAMINO)SULPHONYL)-2H-BENZO-1,5-DIOXEPIN-6-CARBOXYLIC ACID", "inchikey": "NVPVEVRROMBZSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO6S/c1-12-19(15,16)7-5-8(11(13)14)10-9(6-7)17-3-2-4-18-10/h5-6,12H,2-4H2,1H3,(H,13,14)", "smiles": "CNS(=O)(=O)c1cc(C(=O)O)c2OCCCOc2c1"}, {"compound_id": 3261306, "pref_name": "3-(PHENYLTHIO)BENZOIC ACID", "inchikey": "WMPJADCISOEVQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2S/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)", "smiles": "OC(=O)c1cc(Sc2ccccc2)ccc1"}, {"compound_id": 3455693, "pref_name": "COCHLIOQUINONE A", "inchikey": "UWSYUCZPPVXEKW-MHUJPXPPSA-N", "inchi": "InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30+/m0/s1", "smiles": "CC[C@H](C)[C@@H](OC(=O)C)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](CC[C@]4(C)[C@H]3[C@@H]2O)C(C)(C)O)C1=O"}, {"compound_id": 3206747, "pref_name": "BIS[2-(2-BUTOXYETHOXY)ETHYL] BUTANEDIOATE", "inchikey": "QICCAJUIJTYFGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O8/c1-3-5-9-23-11-13-25-15-17-27-19(21)7-8-20(22)28-18-16-26-14-12-24-10-6-4-2/h3-18H2,1-2H3", "smiles": "CCCCOCCOCCOC(=O)CCC(=O)OCCOCCOCCCC"}, {"compound_id": 3223518, "pref_name": "CALCIUM 1-AMINO-4-[(5-CHLORO-4-METHYL-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "RXBBZSCCJAVCHV-UHFFFAOYSA-L", "inchi": "InChI=1/C17H14ClN3O6S2.Ca/c1-9-6-15(28(22,23)24)14(7-12(9)18)21-20-13-8-16(29(25,26)27)17(19)11-5-3-2-4-10(11)13;/h2-8H,19H2,1H3,(H,22,23,24)(H,25,26,27);/q;+2/p-2", "smiles": "[Ca+2].O=S(=O)([O-])C1=CC(=C(Cl)C=C1N=NC2=CC(=C(N)C=3C=CC=CC23)S(=O)(=O)[O-])C"}, {"compound_id": 3246269, "pref_name": "A,4-DICHLORO-A-PHENYLTOLUENE", "inchikey": "ALKWTKGPKKAZMN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10Cl2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H", "smiles": "ClC1=CC=C(C=C1)C(Cl)C=2C=CC=CC2"}, {"compound_id": 3200713, "pref_name": "5-CHLORO-3-ETHYL-2-METHYLBENZOXAZOLIUM P-TOLUENESULPHONATE", "inchikey": "JHXRZBGGUAYINO-UHFFFAOYSA-M", "inchi": "InChI=1/C10H11ClNO.C7H8O3S/c1-3-12-7(2)13-10-5-4-8(11)6-9(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.ClC=1C=CC=2OC(=[N+](C2C1)CC)C"}, {"compound_id": 3244254, "pref_name": "ETHYL CYANOACRYLATE", "inchikey": "FGBJXOREULPLGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c1-3-9-6(8)5(2)4-7/h2-3H2,1H3", "smiles": "CCOC(=O)C(=C)C#N"}, {"compound_id": 3224211, "pref_name": "4-HYDROXY-3-[[2-METHOXY-5-METHYL-4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENESULPHONIC ACID", "inchikey": "HQWQFTNOKTZRTH-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N2O11S3/c1-12-9-15(17(32-2)11-18(12)34(24,25)8-7-33-36(29,30)31)21-22-16-10-19(35(26,27)28)13-5-3-4-6-14(13)20(16)23/h3-6,9-11,23H,7-8H2,1-2H3,(H,26,27,28)(H,29,30,31)", "smiles": "O=S(=O)(O)OCCS(=O)(=O)C1=CC(OC)=C(N=NC=2C=C(C=3C=CC=CC3C2O)S(=O)(=O)O)C=C1C"}, {"compound_id": 3219009, "pref_name": "4H-3A,7-METHANOAZULEN-4-ONE, 1,2,3,7,8,8A-HEXAHYDRO-3,6,8,8-TETRAMETHYL-, (3R,3AR,7S,8AS)-", "inchikey": "BGDCOEHXBFJKSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O/c1-9-7-13(16)15-8-11(9)14(3,4)12(15)6-5-10(15)2/h7,10-12H,5-6,8H2,1-4H3/t10-,11+,12+,15?/m1/s1", "smiles": "C[C@@H]1CC[C@H]2C(C)(C)[C@H]3CC12C(=O)C=C3C"}, {"compound_id": 3428113, "pref_name": "2-((N-(4-((S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)PHENYL)-1-CARBOXYFORMAMIDO)METHYL)BUTANOIC ACID ", "inchikey": "YMFKPQJFMJWDRV-YANBTOMASA-N", "inchi": "InChI=1S/C33H43N3O12/c1-6-21(29(40)41)19-36(28(39)30(42)43)22-14-12-20(13-15-22)18-23(35-32(45)48-33(2,3)4)27(38)34-16-7-8-17-47-25-11-9-10-24(37)26(25)31(44)46-5/h9-15,21,23,37H,6-8,16-19H2,1-5H3,(H,34,38)(H,35,45)(H,40,41)(H,42,43)/t21?,23-/m0/s1", "smiles": "CCC(CN(C(=O)C(=O)O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)O"}, {"compound_id": 3219653, "pref_name": "1,3-DIFLUORO-2-NITROBENZENE", "inchikey": "SSNCMIDZGFCTST-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3F2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H", "smiles": "O=[N+]([O-])C=1C(F)=CC=CC1F"}, {"compound_id": 3199087, "pref_name": "FORMAMIDE, N-(2,5-DICHLOROPHENYL)-", "inchikey": "JTBVPDCDRKNIFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-4H,(H,10,11)", "smiles": "Clc1cc(NC=O)c(Cl)cc1"}, {"compound_id": 3235503, "pref_name": "5-(3P,4P-DIHYDROXYPHENYL)-GAMMA-VALEROLACTONE-4P-O-METHYL", "inchikey": "CEZQHDADSGTTOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-15-11-4-2-8(7-10(11)13)6-9-3-5-12(14)16-9/h2,4,7,9,13H,3,5-6H2,1H3", "smiles": "COc1ccc(CC2CCC(=O)O2)cc1O"}, {"compound_id": 3195644, "pref_name": "4-HYDROXY-2-(2-HYDROXYETHYL)-2-PHENYLBUTYRONITRILE", "inchikey": "UOZFONUAKNTHHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO2/c13-10-12(6-8-14,7-9-15)11-4-2-1-3-5-11/h1-5,14-15H,6-9H2", "smiles": "OCCC(CCO)(C#N)c1ccccc1"}, {"compound_id": 3438303, "pref_name": "4-(5-(4-HYDROXY-3-METHOXYPHENYL)-4H-[1,2,4]TRIAZOL-3-YLMETHOXY)-2H-CHROMEN-2-ONE", "inchikey": "JDXPSTFKDIUCEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O5/c1-25-16-8-11(6-7-13(16)23)19-20-17(21-22-19)10-26-15-9-18(24)27-14-5-3-2-4-12(14)15/h2-9,23H,10H2,1H3,(H,20,21,22)", "smiles": "COc1cc(ccc1O)c2nnc(COC3=CC(=O)Oc4ccccc34)[nH]2"}, {"compound_id": 3434839, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-1-(CYCLOHEXYLAMINO)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "MZJSSSHKZSZSJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26Cl2N4O2/c24-17-6-8-19(9-7-17)31-20-10-11-21(22(25)12-20)23(30,14-29-16-26-15-28-29)13-27-18-4-2-1-3-5-18/h6-12,15-16,18,27,30H,1-5,13-14H2", "smiles": "OC(CNC1CCCCC1)(Cn2cncn2)c3ccc(Oc4ccc(Cl)cc4)cc3Cl"}, {"compound_id": 3240566, "pref_name": "1-TERT-BUTYL 3-ETHYL 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-5,6-DIHYDROPYRIDINE-1,3(2H)-DICARBOXYLATE", "inchikey": "VOAVTORWJQDFET-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32BNO6/c1-9-24-15(22)13-12-21(16(23)25-17(2,3)4)11-10-14(13)20-26-18(5,6)19(7,8)27-20/h9-", "smiles": "CCOC(=O)C1=C(CCN(C1)C(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1"}, {"compound_id": 3259364, "pref_name": "[1-(1-METHOXY-2-PHENYLETHOXY)ETHYL]BENZENE", "inchikey": "KZICCFIGLAANHL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H20O2/c1-14(16-11-7-4-8-12-16)19-17(18-2)13-15-9-5-3-6-10-15/h3-12,14,17H,13H2,1-2H3", "smiles": "O(C)C(OC(C=1C=CC=CC1)C)CC=2C=CC=CC2"}, {"compound_id": 3426726, "pref_name": "ACETOPHENONE", "inchikey": "KWOLFJPFCHCOCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3", "smiles": "CC(=O)c1ccccc1"}, {"compound_id": 3213811, "pref_name": "SILVER CARBONATE", "inchikey": "KQTXIZHBFFWWFW-UHFFFAOYSA-L", "inchi": "InChI=1/CH2O3.2Ag/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2", "smiles": "[Ag+].[Ag+].[O-]C(=O)[O-]"}, {"compound_id": 3446567, "pref_name": "3-CHLORO-N1-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL)-6-NITRO-4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE", "inchikey": "DLEZDJYEWCAMQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl2F6N4O2/c14-6-1-4(12(16,17)18)3-23-11(6)24-10-7(25(26)27)2-5(13(19,20)21)8(15)9(10)22/h1-3H,22H2,(H,23,24)", "smiles": "Nc1c(Cl)c(cc(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3451778, "pref_name": "5-(4-FLUOROPHENYL)-3-PHENYL-4,5-DIHYDROISOXAZOLE", "inchikey": "NXCJAQVTNGHLRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12FNO/c16-13-8-6-12(7-9-13)15-10-14(17-18-15)11-4-2-1-3-5-11/h1-9,15H,10H2", "smiles": "Fc1ccc(cc1)C2CC(=NO2)c3ccccc3"}, {"compound_id": 3221499, "pref_name": "1,4-DIBENZHYDRYLPIPERAZINE", "inchikey": "FLOADUFBZDDTPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30N2/c1-5-13-25(14-6-1)29(26-15-7-2-8-16-26)31-21-23-32(24-22-31)30(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2", "smiles": "C1CN(CCN1C(C1=CC=CC=C1)C1=CC=CC=C1)C(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3433957, "pref_name": "1-(4-METHYLPHENYL-3-METHYL-5-(4-FLUOROPHENYLSULFONYL)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-5-YLMETHYL)ETHER", "inchikey": "LLNXWZHIROKANU-CCVNUDIWSA-N", "inchi": "InChI=1S/C24H20ClFN4O3S/c1-16-3-8-20(9-4-16)30-24(34(31,32)21-10-6-19(26)7-11-21)22(17(2)29-30)14-28-33-15-18-5-12-23(25)27-13-18/h3-14H,15H2,1-2H3/b28-14+", "smiles": "Cc1ccc(cc1)n2nc(C)c(\\C=N\\OCc3ccc(Cl)nc3)c2S(=O)(=O)c4ccc(F)cc4"}, {"compound_id": 3433479, "pref_name": "(E)-DIETHYL(3-(BENZYLAMINO)-2-CYANO-1-(METHYLTHIO)-3-OXOPROP-1-ENYLAMINO)(PHENYL)METHYLPHOSPHONATE", "inchikey": "WQDDCCUIZYQFCX-BSYVCWPDSA-N", "inchi": "InChI=1S/C23H28N3O4PS/c1-4-29-31(28,30-5-2)22(19-14-10-7-11-15-19)26-23(32-3)20(16-24)21(27)25-17-18-12-8-6-9-13-18/h6-15,22,26H,4-5,17H2,1-3H3,(H,25,27)/b23-20+", "smiles": "CCOP(=O)(OCC)C(N\\C(=C(\\C#N)/C(=O)NCc1ccccc1)\\SC)c2ccccc2"}, {"compound_id": 3221552, "pref_name": "HYOSCINE HYDROCHLORIDE", "inchikey": "KXPXJGYSEPEXMF-MOUKNHLCSA-N", "inchi": "InChI=1/C17H21NO4.ClH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H", "smiles": "Cl.CN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4"}, {"compound_id": 3246361, "pref_name": "2-METHYLCYCLOHEXANE-1,3-DIAMINE", "inchikey": "KHBBRIBQJGWUOW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16N2/c1-5-6(8)3-2-4-7(5)9/h5-7H,2-4,8-9H2,1H3", "smiles": "NC1CCCC(N)C1C"}, {"compound_id": 3215218, "pref_name": "PHENOL, 2-(1-ETHYLCYCLOPENTYL)-4,6-DIMETHYL-", "inchikey": "JEDRDNRBDGFAHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O/c1-4-15(7-5-6-8-15)13-10-11(2)9-12(3)14(13)16/h9-10,16H,4-8H2,1-3H3", "smiles": "CCC1(CCCC1)c1c(O)c(C)cc(C)c1"}, {"compound_id": 3228826, "pref_name": "2,6-DICYCLOHEXYL-P-CRESOL", "inchikey": "RCALTZPFYQMVGL-UHFFFAOYSA-N", "inchi": "InChI=1/C19H28O/c1-14-12-17(15-8-4-2-5-9-15)19(20)18(13-14)16-10-6-3-7-11-16/h12-13,15-16,20H,2-11H2,1H3", "smiles": "OC=1C(=CC(=CC1C2CCCCC2)C)C3CCCCC3"}, {"compound_id": 3238481, "pref_name": "4,4'-(DITHIODICARBONOTHIOYL)DIMORPHOLINE", "inchikey": "KKVYOWPPMNSLCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O2S4/c15-9(11-1-5-13-6-2-11)17-18-10(16)12-3-7-14-8-4-12/h1-8H2", "smiles": "S=C(SSC(=S)N1CCOCC1)N1CCOCC1"}, {"compound_id": 3218041, "pref_name": "QUINAZOLIN-4-ONE, 1,3-DIHYDRO-3-PHENYL-2-THIO-", "inchikey": "CRGOYNYLYMPGKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2OS/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)", "smiles": "O=c1n(c(=S)[nH]c2c1cccc2)c1ccccc1"}, {"compound_id": 3455778, "pref_name": "DIMETHIRIMOL", "inchikey": "CJHXCRMKMMBYJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15)", "smiles": "CCCCc1c(C)nc(nc1O)N(C)C"}, {"compound_id": 3446810, "pref_name": "2-METHYL-PROPANE-1,3-DI-ISOBUTANOATE", "inchikey": "ZEEAEIDPDXKFJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-8(2)11(13)15-6-10(5)7-16-12(14)9(3)4/h8-10H,6-7H2,1-5H3", "smiles": "CC(C)C(=O)OCC(C)COC(=O)C(C)C"}, {"compound_id": 3262480, "pref_name": "2,2-DIMETHOXY-1-METHYLETHYLAMINE", "inchikey": "GZOKAVHTSXSLNB-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13NO2/c1-4(6)5(7-2)8-3/h4-5H,6H2,1-3H3", "smiles": "O(C)C(OC)C(N)C"}, {"compound_id": 2319871, "pref_name": "ZURETINOL ACETATE", "inchikey": "QGNJRVVDBSJHIZ-AQDFTDIISA-N", "inchi": "InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9-,18-14+", "smiles": "CC(=O)OC/C=C(C)/C=C/C=C(C)\\C=C\\C1=C(C)CCCC1(C)C"}, {"compound_id": 3448030, "pref_name": "CYCLONERODIOL", "inchikey": "ZBJPVPFEDGYYBD-CBBWQLFWSA-N", "inchi": "InChI=1S/C15H28O2/c1-11(2)7-6-9-15(5,17)13-8-10-14(4,16)12(13)3/h7,12-13,16-17H,6,8-10H2,1-5H3/t12-,13+,14+,15-/m1/s1", "smiles": "C[C@@H]1[C@H](CC[C@]1(C)O)[C@](C)(O)CCC=C(C)C"}, {"compound_id": 3456541, "pref_name": "ETHYL 5-(N-(4,6-DIMETHYLPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "UOMLREPMNQDHJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N6O5S/c1-5-25-12(21)10-7-15-20(4)11(10)26(23,24)19-14(22)18-13-16-8(2)6-9(3)17-13/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)", "smiles": "CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2"}, {"compound_id": 3428396, "pref_name": "5-(4-(2-(1-(BIPHENYL-2-YL)ETHYLIDENEAMINOOXY)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "CNCXMJDABCDJPB-MTDXEUNCSA-N", "inchi": "InChI=1S/C26H24N2O4S/c1-18(22-9-5-6-10-23(22)20-7-3-2-4-8-20)28-32-16-15-31-21-13-11-19(12-14-21)17-24-25(29)27-26(30)33-24/h2-14,24H,15-17H2,1H3,(H,27,29,30)/b28-18+", "smiles": "C\\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\\c3ccccc3c4ccccc4"}, {"compound_id": 3235025, "pref_name": "OXIRANE, 2-[(2,4-DIBROMO-6-METHYLPHENOXY)METHYL]-", "inchikey": "XQTJZNGNEJLXTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Br2O2/c1-6-2-7(11)3-9(12)10(6)14-5-8-4-13-8/h2-3,8H,4-5H2,1H3", "smiles": "Cc1cc(Br)cc(Br)c1OCC1CO1"}, {"compound_id": 3234618, "pref_name": "1,2,3,5-TETRAFLUORO-4-NITROBENZENE", "inchikey": "FDLCUAUNAWWSBX-UHFFFAOYSA-N", "inchi": "InChI=1/C6HF4NO2/c7-2-1-3(8)6(11(12)13)5(10)4(2)9/h1H", "smiles": "O=[N+]([O-])C=1C(F)=CC(F)=C(F)C1F"}, {"compound_id": 3193871, "pref_name": "PENT-2-OXYCYCLOHEXAN-1-OL", "inchikey": "BSHPGCHSGNTBBX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-2-3-6-9-13-11-8-5-4-7-10(11)12/h10-12H,2-9H2,1H3", "smiles": "OC1CCCCC1OCCCCC"}, {"compound_id": 3250734, "pref_name": "PERADOXIME", "inchikey": "QSOFMSXQETVQGE-HZHRSRAPSA-N", "inchi": "InChI=1S/C22H29N3O4/c1-27-20-7-5-6-18(14-20)15-23-29-17-19(26)16-24-10-12-25(13-11-24)21-8-3-4-9-22(21)28-2/h3-9,14-15,19,26H,10-13,16-17H2,1-2H3/b23-15+", "smiles": "COc1cccc(/C=N/OCC(O)CN2CCN(CC2)c3ccccc3OC)c1"}, {"compound_id": 3245288, "pref_name": "(Z)-4-ETHYLHEX-2-ENOIC ACID", "inchikey": "JUAHIVUUUQRPLE-WAYWQWQTSA-N", "inchi": "InChI=1/C8H14O2/c1-3-7(4-2)5-6-8(9)10/h5-7H,3-4H2,1-2H3,(H,9,10)", "smiles": "CCC(CC)C=C/C(=O)O"}, {"compound_id": 3253244, "pref_name": "C.I. ACID RED 88, MONOSODIUM SALT", "inchikey": "NNIJKFZOLFPOEI-LSDHQDQOSA-N", "inchi": "InChI=1S/C20H14N2O4S.Na/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17;/h1-12,21H,(H,24,25,26);/q;+1/p-1/b22-20+;", "smiles": "[Na+].[O-][S](=O)(=O)c1ccc(NN=C2C(=O)C=Cc3ccccc23)c4ccccc14"}, {"compound_id": 3250504, "pref_name": "1-CYANO-2,3-DIMETHYLISOUREA", "inchikey": "CMIPWACBRYWGPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N3O/c1-6-4(8-2)7-3-5/h1-2H3,(H,6,7)", "smiles": "COC(NC#N)=N/C"}, {"compound_id": 3262021, "pref_name": "1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANE", "inchikey": "XSCLFFBWRKTMTE-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2/t9-,10+", "smiles": "O=C=NCC1CCCC(CN=C=O)C1"}, {"compound_id": 3254588, "pref_name": "3,5-DIMETHYLPYRAZOLE", "inchikey": "SDXAWLJRERMRKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)", "smiles": "Cc1cc(C)[nH]n1"}, {"compound_id": 3230665, "pref_name": "1,3-(DIFURFURYL)THIOUREA", "inchikey": "UPLWHRBYCKGWOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2S/c16-11(12-7-9-3-1-5-14-9)13-8-10-4-2-6-15-10/h1-6H,7-8H2,(H2,12,13,16)", "smiles": "S=C(NCc1ccco1)NCc1ccco1"}, {"compound_id": 3228983, "pref_name": "S-(3-(ETHOXYCARBONYLAMINOMETHYL)-3-(PERFLUOROHEXYL)PROPYL)SULFUROTHIOATE SODIUM", "inchikey": "UYUOZBNZXQYEJL-ZCFIWIBFSA-N", "inchi": "InChI=1S/C13H14F13NO5S2./c1-2-32-7(28)27-5-6(3-4-33-34(29,30)31)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26;/h6H,2-5H2,1H3,(H,27,28)(H,29,30,31);/q;+1/p-1", "smiles": "C(NC(OCC)=O)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCS[S]([O-])(=O)=O.[K+]"}, {"compound_id": 3249918, "pref_name": "BENZENE, 1-ISOCYANATO-2-METHOXY-", "inchikey": "SUVCZZADQDCIEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3", "smiles": "COc1c(cccc1)N=C=O"}, {"compound_id": 3440248, "pref_name": "DICHLORMID", "inchikey": "YRMLFORXOOIJDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2", "smiles": "ClC(Cl)C(=O)N(CC=C)CC=C"}, {"compound_id": 3447810, "pref_name": "2-(4-FLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-3-(TRIMETHYLSILYL)PENT-4-EN-2-OL", "inchikey": "SYULMRVTAPLQIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22FN3OSi/c1-5-15(22(2,3)4)16(21,10-20-12-18-11-19-20)13-6-8-14(17)9-7-13/h5-9,11-12,15,21H,1,10H2,2-4H3", "smiles": "C[Si](C)(C)C(C=C)C(O)(Cn1cncn1)c2ccc(F)cc2"}, {"compound_id": 3258079, "pref_name": "BIS(2-OXO-2-PHENYLETHYL) PHTHALATE", "inchikey": "NPANDGNGISFWCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18O6/c25-21(17-9-3-1-4-10-17)15-29-23(27)19-13-7-8-14-20(19)24(28)30-16-22(26)18-11-5-2-6-12-18/h1-14H,15-16H2", "smiles": "O=C(COC(=O)c1ccccc1C(=O)OCC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3201406, "pref_name": "DIBENZ[B,F][1,4]OXAZEPINE", "inchikey": "NPUACKRELIJTFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H", "smiles": "O1c2ccccc2C=Nc2ccccc12"}, {"compound_id": 3458478, "pref_name": "3-(((3-(PYRIDIN-4-YL)-1-(P-TOLYL)-1H-PYRAZOL-4-YL)METHYLENE)AMINO)-2-(P-TOLYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "PZLUKIUYWFCSRD-HNSNBQBZSA-N", "inchi": "InChI=1S/C31H24N6O/c1-21-7-11-24(12-8-21)30-34-28-6-4-3-5-27(28)31(38)37(30)33-19-25-20-36(26-13-9-22(2)10-14-26)35-29(25)23-15-17-32-18-16-23/h3-20H,1-2H3/b33-19+", "smiles": "Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2\\N=C\\c4cn(nc4c5ccncc5)c6ccc(C)cc6"}, {"compound_id": 3221161, "pref_name": "N-(3-METHOXYPROPYL)-2,2,6,6-TETRAMETHYLPIPERIDIN-4-AMINE", "inchikey": "VDGDCVKCGHKYJP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28N2O/c1-12(2)9-11(10-13(3,4)15-12)14-7-6-8-16-5/h11,14-15H,6-10H2,1-5H3", "smiles": "O(C)CCCNC1CC(NC(C)(C)C1)(C)C"}, {"compound_id": 3201678, "pref_name": "2,3-DIFLUORO-5-(TRIFLUOROMETHYL)PYRIDINE", "inchikey": "XIFCGIKPAAZFFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2F5N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H", "smiles": "Fc1cc(cnc1F)C(F)(F)F"}, {"compound_id": 3442253, "pref_name": "N-(4-METHOXYBENZYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "AXHNKGQBTSFRJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3O/c1-13-10-18(15-4-3-5-16(11-15)20(21,22)23)19(26-25-13)24-12-14-6-8-17(27-2)9-7-14/h3-11H,12H2,1-2H3,(H,24,26)", "smiles": "COc1ccc(CNc2nnc(C)cc2c3cccc(c3)C(F)(F)F)cc1"}, {"compound_id": 3460078, "pref_name": "2-AMINO-7,7-BIS(6-BROMOHEXYL)-1'-METHYL-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-3-CARBONITRILE", "inchikey": "GPSHASWIRYBWGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H37Br2N3O3/c1-35-23-13-7-6-12-21(23)30(28(35)37)22(20-33)27(34)38-25-19-29(18-24(36)26(25)30,14-8-2-4-10-16-31)15-9-3-5-11-17-32/h6-7,12-13H,2-5,8-11,14-19,34H2,1H3", "smiles": "CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CC(CCCCCCBr)(CCCCCCBr)C3)C#N)c4ccccc14"}, {"compound_id": 3438336, "pref_name": "4-METHOXY-2-(5-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)-4,5-DIHYDROISOXAZOL-3-YL)PHENOL", "inchikey": "SQTNMZCWAPGGLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23N3O3/c1-17-25(24-16-22(28-32-24)21-15-20(31-2)13-14-23(21)30)26(18-9-5-3-6-10-18)29(27-17)19-11-7-4-8-12-19/h3-15,24,30H,16H2,1-2H3", "smiles": "COc1ccc(O)c(c1)C2=NOC(C2)c3c(C)nn(c4ccccc4)c3c5ccccc5"}, {"compound_id": 3434230, "pref_name": "T-CADINOL", "inchikey": "LHYHMMRYTDARSZ-XQLPTFJDSA-N", "inchi": "InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CCC(=C[C@@H]12)C"}, {"compound_id": 3431424, "pref_name": "4-(CYCLOHEXYLMETHYL)-6-(4-FLUOROPHENYL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "CNWRBRXWZLSBCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31FN4O2/c27-21-8-6-20(7-9-21)22-10-11-23-25(30-22)31(17-19-4-2-1-3-5-19)26(32)24(29-23)28-16-18-12-14-33-15-13-18/h6-11,18-19H,1-5,12-17H2,(H,28,29)", "smiles": "Fc1ccc(cc1)c2ccc3N=C(NCC4CCOCC4)C(=O)N(CC5CCCCC5)c3n2"}, {"compound_id": 3248077, "pref_name": "HYDRAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER", "inchikey": "DKACXUFSLUYRFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2O2/c1-5(2,3)9-4(8)7-6/h6H2,1-3H3,(H,7,8)", "smiles": "CC(C)(C)OC(=O)NN"}, {"compound_id": 3227668, "pref_name": "GRAYANOTOXIN III", "inchikey": "BWMFRQKICHXLSH-FIRPSQKQSA-N", "inchi": "InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1", "smiles": "C[C@@]1(O)C[C@@]23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CC[C@@H]1[C@H]3O"}, {"compound_id": 3456954, "pref_name": "1-PHENYL-3-TOLUYL-4-[ORTHO-1'-(N-ETHYL-2'-METHYLPROPYLAMINE)]PHENYLPYRAZOLE", "inchikey": "LHGFTPCSJJDEKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31N3/c1-5-29-27(20(2)3)25-14-10-9-13-24(25)26-19-31(23-11-7-6-8-12-23)30-28(26)22-17-15-21(4)16-18-22/h6-20,27,29H,5H2,1-4H3", "smiles": "CCNC(C(C)C)c1ccccc1c2cn(nc2c3ccc(C)cc3)c4ccccc4"}, {"compound_id": 3451842, "pref_name": "2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)-N-(4-FLUOROBENZYL)ACETAMIDE", "inchikey": "HKXXJGBWHPCXPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN4O3S/c1-13-20-19(16-5-3-4-6-17(16)29(27,28)24(20)2)23-25(13)12-18(26)22-11-14-7-9-15(21)10-8-14/h3-10H,11-12H2,1-2H3,(H,22,26)", "smiles": "CN1c2c(C)n(CC(=O)NCc3ccc(F)cc3)nc2c4ccccc4S1(=O)=O"}, {"compound_id": 3248128, "pref_name": "METHYL PHOSPHONIC ACID", "inchikey": "YACKEPLHDIMKIO-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)", "smiles": "CP(=O)(O)O"}, {"compound_id": 3229050, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-OCTYL-", "inchikey": "CSQPODPWWMOTIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(17-22)12-16-21/h9-16H,2-8H2,1H3", "smiles": "CCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3197816, "pref_name": "L-OCTAN-2-OL", "inchikey": "SJWFXCIHNDVPSH-MRVPVSSYSA-N", "inchi": "InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1", "smiles": "CCCCCC[C@@H](C)O"}, {"compound_id": 3215822, "pref_name": "BENZENE, 1-BROMO-3-IODO-", "inchikey": "CTPUUDQIXKUAMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrI/c7-5-2-1-3-6(8)4-5/h1-4H", "smiles": "Brc1cccc(I)c1"}, {"compound_id": 3233297, "pref_name": "FIDEXABAN", "inchikey": "ZNVROOKNPJQYOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24F2N6O5/c1-33-8-7-31-23(33)14-3-2-4-15(9-14)37-24-20(26)16(11-30-12-19(35)36)21(27)25(32-24)38-18-10-13(22(28)29)5-6-17(18)34/h2-6,9-10,13,30H,7-8,11-12H2,1H3,(H3,28,29)(H,35,36)", "smiles": "CN1CCN=C1c2cccc(Oc3nc(OC4=CC(C=CC4=O)=C(N)N)c(F)c(CNCC(O)=O)c3F)c2"}, {"compound_id": 2124102, "pref_name": "GLASDEGIB MALEATE", "inchikey": "VJCVKWFBWAVYOC-UIXXXISESA-N", "inchi": "InChI=1S/C21H22N6O.C4H4O4/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20;5-3(6)1-2-4(7)8/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28);1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,19-;/m1./s1", "smiles": "CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3233206, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2-[2-(ACETYLOXY)ETHYL]-", "inchikey": "FFWAFIBEOZWDJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO4/c1-8(14)17-7-6-13-11(15)9-4-2-3-5-10(9)12(13)16/h2-5H,6-7H2,1H3", "smiles": "CC(=O)OCCN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3240420, "pref_name": "SHOGAOL", "inchikey": "OQWKEEOHDMUXEO-BQYQJAHWSA-N", "inchi": "InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+", "smiles": "CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC"}, {"compound_id": 3230751, "pref_name": "PROPYL L-LACTATE", "inchikey": "ILVGAIQLOCKNQA-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H12O3/c1-3-4-9-6(8)5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1", "smiles": "CCCOC(=O)[C@H](C)O"}, {"compound_id": 3199256, "pref_name": "2-CHLORO-2-IODOACETAMIDE", "inchikey": "UWWIMPAKBITDPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3ClINO/c3-1(4)2(5)6/h1H,(H2,5,6)", "smiles": "NC(=O)C(Cl)I"}, {"compound_id": 3441445, "pref_name": "CIS-2-(4-{2-[(ETHOXYCARBONYL)AMINO]ETHOXY}BENZYL)CYCLOHEXYL(3ALPHA,5BETA,7ALPHA,12ALPHA)-3,7,12-TRIS(FORMYLOXY)CHOLAN-24-OATE", "inchikey": "MKFQFFIZIKHHDV-QHOHUYJUSA-N", "inchi": "InChI=1S/C45H65NO11/c1-5-52-43(51)46-20-21-53-33-13-11-30(12-14-33)22-31-8-6-7-9-38(31)57-41(50)17-10-29(2)35-15-16-36-42-37(25-40(56-28-49)45(35,36)4)44(3)19-18-34(54-26-47)23-32(44)24-39(42)55-27-48/h11-14,26-29,31-32,34-40,42H,5-10,15-25H2,1-4H3,(H,46,51)/t29-,31+,32+,34-,35-,36+,37+,38+,39-,40+,42+,44+,45-/m1/s1", "smiles": "CCOC(=O)NCCOc1ccc(C[C@@H]2CCCC[C@@H]2OC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@@H](C[C@@H]6C[C@@H](CC[C@]6(C)[C@H]5C[C@H](OC=O)[C@]34C)OC=O)OC=O)cc1"}, {"compound_id": 3251810, "pref_name": "CARBARYL", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)", "smiles": "c12c(OC(NC)=O)cccc1cccc2"}, {"compound_id": 3234969, "pref_name": "5,5'-(PENTA-1,3-DIEN-1-YL-5-YLIDENE)BIS[1,3-DIETHYL-2-THIOBARBITURIC] ACID", "inchikey": "CDNUBETVVAAMOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H26N4O4S2/c1-5-22-16(26)14(17(27)23(6-2)20(22)30)12-10-9-11-13-15-18(28)24(7-3)21(31)25(8-4)19(15)29/h9-14H,5-8H2,1-4H3", "smiles": "O=C1C(=CC=CC=CC2C(=O)N(C(=S)N(C2=O)CC)CC)C(=O)N(C(=S)N1CC)CC"}, {"compound_id": 3235379, "pref_name": "(Z)-5-HYDROXY-7-DECEN-2-YNOIC ACID", "inchikey": "MNXCKMDBIGRQOV-ARJAWSKDSA-N", "inchi": "InChI=1/C10H14O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h3-4,9,11H,2,6-7H2,1H3,(H,12,13)", "smiles": "O=C(O)C#CCC(O)CC=CCC"}, {"compound_id": 3441399, "pref_name": "1-ETHOXY-2-BUTOXYBENZENE", "inchikey": "FJXRCFKJGXPJGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-3-5-10-14-12-9-7-6-8-11(12)13-4-2/h6-9H,3-5,10H2,1-2H3", "smiles": "CCCCOc1ccccc1OCC"}, {"compound_id": 3433259, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((6-ETHOXYPYRIDAZIN-3-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "ZZKJEUVHFOIKNQ-FYWRMAATSA-N", "inchi": "InChI=1S/C16H22N4O4S/c1-4-22-8-9-24-16(21)13(10-17)15(25-3)18-11-12-6-7-14(20-19-12)23-5-2/h6-7,18H,4-5,8-9,11H2,1-3H3/b15-13+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(OCC)nn1)\\SC)\\C#N"}, {"compound_id": 3441862, "pref_name": "4-METHYL-6-OCTYL-2H-PYRAN-2-ONE", "inchikey": "RUDXTSBTLYTRFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-13-10-12(2)11-14(15)16-13/h10-11H,3-9H2,1-2H3", "smiles": "CCCCCCCCC1=CC(=CC(=O)O1)C"}, {"compound_id": 3437962, "pref_name": "ETHYL 2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)-3-(4-METHOXYPHENYL)ACRYLATE", "inchikey": "URJMXVBYLMIWLH-LFVJCYFKSA-N", "inchi": "InChI=1S/C28H25NO6S/c1-3-34-27(31)24(16-18-4-10-21(33-2)11-5-18)20-8-14-23(15-9-20)35-22-12-6-19(7-13-22)17-25-26(30)29-28(32)36-25/h4-16,25H,3,17H2,1-2H3,(H,29,30,32)/b24-16+", "smiles": "CCOC(=O)\\C(=C\\c1ccc(OC)cc1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 2127082, "pref_name": "JNJ-38877605", "inchikey": "JRWCBEOAFGHNNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3", "smiles": "Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1"}, {"compound_id": 3441121, "pref_name": "(RS)-2-(4-FLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-3-TRIMETHYLSILYLPROPAN-2-OL ", "inchikey": "YABFPHSQTSFWQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3", "smiles": "C[Si](C)(C)CC(O)(Cn1cncn1)c2ccc(F)cc2"}, {"compound_id": 3224310, "pref_name": "1,3-BENZODIOXOLE, 5-NITRO-", "inchikey": "SNWQAKNKGGOVMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2", "smiles": "[O-][N+](=O)c1cc2c(OCO2)cc1"}, {"compound_id": 3431688, "pref_name": "4,6-DIMETHOXY-2-(3'-FLUOROBENZYLIDENE)-BENZOFURAN-3(2H)-ONE ", "inchikey": "SOJBERVXHWOUMF-CHHVJCJISA-N", "inchi": "InChI=1S/C17H13FO4/c1-20-12-8-13(21-2)16-14(9-12)22-15(17(16)19)7-10-4-3-5-11(18)6-10/h3-9H,1-2H3/b15-7-", "smiles": "COc1cc(OC)c2C(=O)\\C(=C\\c3cccc(F)c3)\\Oc2c1"}, {"compound_id": 3261797, "pref_name": "GONYAUTOXIN 3", "inchikey": "ARSXTTJGWGCRRR-LJRZAWCWSA-N", "inchi": "InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/t3-,4-,5-,9-/m0/s1", "smiles": "NC(=O)OC[C@@H]2N=C(N)N3C[C@H](OS(=O)(=O)O)C(O)(O)[C@@]31N=C(N)N[C@H]12"}, {"compound_id": 3433948, "pref_name": "1-(4-METHYLPHENYL-3-METHYL-5-(4-FLUOROPHENYLTHIO)-4-PYRAZOLALDOXIME-(5-CHLORO-3-METHYL-1-(4-METHYLPHENYL)PYRAZOL-4-YLMETHYLETHER", "inchikey": "SKDROTNDQHBURL-ATZGPIRCSA-N", "inchi": "InChI=1S/C30H27ClFN5OS/c1-19-5-11-24(12-6-19)36-29(31)28(22(4)34-36)18-38-33-17-27-21(3)35-37(25-13-7-20(2)8-14-25)30(27)39-26-15-9-23(32)10-16-26/h5-17H,18H2,1-4H3/b33-17+", "smiles": "Cc1ccc(cc1)n2nc(C)c(CO\\N=C\\c3c(C)nn(c3Sc4ccc(F)cc4)c5ccc(C)cc5)c2Cl"}, {"compound_id": 3223833, "pref_name": "DIISODECYL PHENYL PHOSPHITE", "inchikey": "SXXILWLQSQDLDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H47O3P/c1-24(2)18-12-7-5-9-16-22-27-30(29-26-20-14-11-15-21-26)28-23-17-10-6-8-13-19-25(3)4/h11,14-15,20-21,24-25H,5-10,12-13,16-19,22-23H2,1-4H3", "smiles": "CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1"}, {"compound_id": 3456100, "pref_name": "(E)-2-(METHOXYIMINO)-N,N-DIMETHYL-2-(2-PHENOXYPHENYL)ACETAMIDE", "inchikey": "CKVFREKYPKBUJK-FBMGVBCBSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-19(2)17(20)16(18-21-3)14-11-7-8-12-15(14)22-13-9-5-4-6-10-13/h4-12H,1-3H3/b18-16+", "smiles": "CO\\N=C(\\C(=O)N(C)C)/c1ccccc1Oc2ccccc2"}, {"compound_id": 3428291, "pref_name": "2-(3-TRIFLUOROMETHYL-BENZYL)-NAPHTHALEN-1-OL ", "inchikey": "IARCQYGLHWJGQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F3O/c19-18(20,21)15-6-3-4-12(11-15)10-14-9-8-13-5-1-2-7-16(13)17(14)22/h1-9,11,22H,10H2", "smiles": "Oc1c(Cc2cccc(c2)C(F)(F)F)ccc3ccccc13"}, {"compound_id": 3259082, "pref_name": "NONYL 3,4,5-TRIHYDROXYBENZOATE", "inchikey": "KSNJEADFLJNDCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O5/c1-2-3-4-5-6-7-8-9-21-16(20)12-10-13(17)15(19)14(18)11-12/h10-11,17-19H,2-9H2,1H3", "smiles": "CCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3233329, "pref_name": "4-[(3-AMINOPHENYL)AZO]BENZENE-1,3-DIAMINE MONOACETATE", "inchikey": "AHQBRNKSJWJUKC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13N5.C2H4O2/c13-8-2-1-3-10(6-8)16-17-12-5-4-9(14)7-11(12)15;1-2(3)4/h1-7H,13-15H2;1H3,(H,3,4)", "smiles": "CC(O)=O.Nc2cccc(N=Nc1ccc(N)cc1N)c2"}, {"compound_id": 3242118, "pref_name": "VERAZIDE", "inchikey": "ZCKUTKNFIOWVLQ-ISLYRVAYSA-N", "inchi": "InChI=1S/C15H15N3O3/c1-20-13-4-3-11(9-14(13)21-2)10-17-18-15(19)12-5-7-16-8-6-12/h3-9H,10H2,1-2H3/b18-17+", "smiles": "COc1ccc(C=NNC(=O)c2ccncc2)cc1OC"}, {"compound_id": 3434574, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-1-(3-NITROPHENYL)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "MKYNKQCEZCHZQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26FN5O4S/c1-15-11-12-19(14-21(15)26)30(25(33)22-16(2)36-29-28-22)23(17-7-6-10-20(13-17)31(34)35)24(32)27-18-8-4-3-5-9-18/h6-7,10-14,18,23H,3-5,8-9H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3cccc(c3)[N+](=O)[O-])C(=O)c4nnsc4C"}, {"compound_id": 3431265, "pref_name": "4-HYDROXYISOLONCHOCARPIN", "inchikey": "LYPURLGLYLCBSU-VMPITWQZSA-N", "inchi": "InChI=1S/C20H18O4/c1-20(2)10-9-14-11-16(18(23)12-19(14)24-20)17(22)8-5-13-3-6-15(21)7-4-13/h3-12,21,23H,1-2H3/b8-5+", "smiles": "CC1(C)Oc2cc(O)c(cc2C=C1)C(=O)\\C=C\\c3ccc(O)cc3"}, {"compound_id": 3257913, "pref_name": "QUINOXALINE", "inchikey": "XSCHRSMBECNVNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H", "smiles": "c1ccc2nccnc2c1"}, {"compound_id": 3196491, "pref_name": "1-OXYETHYL-2-STEARIC IMIDAZOLINE", "inchikey": "KWVGNFYNLMFPPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24-19-20-25(23)21-22-26/h23-24,26H,2-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCC1NCCN1CCO"}, {"compound_id": 3444621, "pref_name": "(Z)-9-(4-AMMONIUMHYDROCHLORIDE-2-BUTENYL)-2,6-DIAMINOPURINE", "inchikey": "MOQLSLXDGSECIQ-ODZAUARKSA-N", "inchi": "InChI=1S/C9H13N7.ClH/c10-3-1-2-4-16-5-13-6-7(11)14-9(12)15-8(6)16;/h1-2,5H,3-4,10H2,(H4,11,12,14,15);1H/b2-1-;", "smiles": "Cl.NC\\C=C/Cn1cnc2c(N)nc(N)nc12"}, {"compound_id": 3250537, "pref_name": "2-BROMO-6\u00df-FLUORO-17,21-DIHYDROXY-16A-METHYLPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "YUEHHSDUXVVLBM-WXUUMGDLSA-N", "inchi": "InChI=1/C26H30BrFO6/c1-13-8-18-16-9-21(28)19-10-22(31)20(27)11-24(19,4)17(16)6-7-25(18,5)26(13,34-15(3)30)23(32)12-33-14(2)29/h6,10-11,13,16,18,21H,7-9,12H2,1-5H3", "smiles": "O=C1C=C2C(F)CC3C(=CCC4(C)C3CC(C)C4(OC(=O)C)C(=O)COC(=O)C)C2(C=C1Br)C"}, {"compound_id": 3244742, "pref_name": "C.I. ACID YELLOW 3 DISODIUM SALT", "inchikey": "FZUOVNMHEAPVBW-UHFFFAOYSA-L", "inchi": "InChI=1S/C18H11NO8S2/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27/h1-8,15H,(H,22,23,24)(H,25,26,27)", "smiles": "O=C(C4=C3C=CC=C4)C(C2=NC1=C(S(O)(=O)=O)C=C(S(O)(=O)=O)C=C1C=C2)C3=O"}, {"compound_id": 3245992, "pref_name": "CEFALEX", "inchikey": "DIGADQKVPFDJSI-SPYBWZPUSA-N", "inchi": "InChI=1S/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19H,10-11,23H2,1-4H3,(H,24,26)/t14-,15-,19-/m1/s1", "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)SC1)C(=O)OCOC(=O)C(C)(C)C"}, {"compound_id": 3231328, "pref_name": "SABELUZOLE", "inchikey": "IGMKTIJBFUMVIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3", "smiles": "CN(C1CCN(CC1)CC(O)COc2ccc(F)cc2)c3sc4ccccc4n3"}, {"compound_id": 3460449, "pref_name": "N-(6-((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)PYRIDIN-3-YL)ISONICOTINAMIDE", "inchikey": "CIVLEAYGXWJUPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O4/c1-13-10-20(25)28-18-11-16(3-4-17(13)18)27-19-5-2-15(12-23-19)24-21(26)14-6-8-22-9-7-14/h2-12H,1H3,(H,24,26)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)c4ccncc4)cn3)ccc12"}, {"compound_id": 3445171, "pref_name": "(5-(2,6-DICHLOROPHENYL)-2-THIOXO-1,3,4-THIADIAZOL-3(2H)-YL)(4-HYDROXYPHENYL)METHANONE", "inchikey": "CDFJYBULTFYVOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl2N2O2S2/c16-10-2-1-3-11(17)12(10)13-18-19(15(22)23-13)14(21)8-4-6-9(20)7-5-8/h1-7,20H", "smiles": "Oc1ccc(cc1)C(=O)N2N=C(SC2=S)c3c(Cl)cccc3Cl"}, {"compound_id": 3231712, "pref_name": "DISULFIDE, BIS(PHENYLMETHYL)", "inchikey": "GVPWHKZIJBODOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2", "smiles": "C(SSCc1ccccc1)c1ccccc1"}, {"compound_id": 2124162, "pref_name": "HEXAMINOLEVULINATE HYDROCHLORIDE", "inchikey": "LZYXPFZBAZTOCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO3.ClH/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12;/h2-9,12H2,1H3;1H", "smiles": "CCCCCCOC(=O)CCC(=O)CN.Cl"}, {"compound_id": 3259683, "pref_name": "DODECYLBENZENE", "inchikey": "KWKXNDCHNDYVRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3", "smiles": "CCCCCCCCCCCCc1ccccc1"}, {"compound_id": 2318835, "pref_name": "LX-2931", "inchikey": "AMXVYJYMZLDINS-RSWLNLDNSA-N", "inchi": "InChI=1S/C9H15N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,13-17H,3H2,1H3,(H,10,11)/b12-4+/t6-,7-,8-/m1/s1", "smiles": "C/C(=N\\O)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1"}, {"compound_id": 3256848, "pref_name": "DOSERGOSIDE", "inchikey": "DIPBYRMTSXMCIM-QLMNUVCESA-N", "inchi": "InChI=1S/C34H53N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-32(39)30(24-38)36-34(40)26-20-28-27-17-16-18-29-33(27)25(22-35-29)21-31(28)37(2)23-26/h15-19,22,26,28,30-32,35,38-39H,3-14,20-21,23-24H2,1-2H3,(H,36,40)/b19-15+/t26-,28?,30+,31-,32-/m1/s1", "smiles": "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CC2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1"}, {"compound_id": 3439954, "pref_name": "3-{5-[4-(4-BENZYL-PIPERAZIN-1-YL)-6-(QUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "CYQSHRZDQPTSLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H26N8O4S/c43-30-25(20-24-10-4-5-13-26(24)44-30)29-39-40-34(46-29)47-33-37-31(42-18-16-41(17-19-42)21-22-8-2-1-3-9-22)36-32(38-33)45-27-14-6-11-23-12-7-15-35-28(23)27/h1-15,20H,16-19,21H2", "smiles": "O=C1Oc2ccccc2C=C1c3oc(Sc4nc(Oc5cccc6cccnc56)nc(n4)N7CCN(Cc8ccccc8)CC7)nn3"}, {"compound_id": 3215046, "pref_name": "(\u00b1)-[4-[CYANO(4-METHOXYPHENYL)METHYL]PHENYL]AMMONIUM CHLORIDE", "inchikey": "ZBOSPCBMOVMROW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O/c1-18-14-8-4-12(5-9-14)15(10-16)11-2-6-13(17)7-3-11/h2-9,15H,17H2,1H3", "smiles": "[H+].[Cl-].COc1ccc(cc1)C(C#N)c2ccc(N)cc2;[Cl-].COc1ccc(cc1)C(C#N)c2ccc([NH3+])cc2"}, {"compound_id": 3248901, "pref_name": "4-HYDROXYPHENYL-2-PROPENOIC ACID", "inchikey": "SVTBKBTZCWQLGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-5,10H,1H2,(H,11,12)", "smiles": "C=C(c1ccc(cc1)O)C(=O)O"}, {"compound_id": 3260776, "pref_name": "HYDRAZINECARBOTHIOAMIDE, 2-(1,3-BENZODIOXOL-5-YLMETHYLENE)-", "inchikey": "XPZMHSMUMPMPMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O2S/c10-9(15)12-11-4-6-1-2-7-8(3-6)14-5-13-7/h1-4H,5H2,(H3,10,12,15)/b11-4+", "smiles": "NC(=S)N/N=C/c1cc2c(OCO2)cc1"}, {"compound_id": 3446811, "pref_name": "2-METHYL-PROPANE-1,3-DIPENTANOATE", "inchikey": "PNTWPHAZKIPAMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c1-4-6-8-13(15)17-10-12(3)11-18-14(16)9-7-5-2/h12H,4-11H2,1-3H3", "smiles": "CCCCC(=O)OCC(C)COC(=O)CCCC"}, {"compound_id": 3439831, "pref_name": "(3-((E)-3-(3-BROMO-2,4,6-TRIMETHOXYPHENYL)ACRYLOYL)PHENYL)BENZAMIDE", "inchikey": "BYWLWQPSIDXRBL-OUKQBFOZSA-N", "inchi": "InChI=1S/C25H22BrNO5/c1-30-21-15-22(31-2)23(26)24(32-3)19(21)12-13-20(28)17-10-7-11-18(14-17)27-25(29)16-8-5-4-6-9-16/h4-15H,1-3H3,(H,27,29)/b13-12+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2cccc(NC(=O)c3ccccc3)c2)c(OC)c1Br"}, {"compound_id": 3254827, "pref_name": "OXYDIACETYL DICHLORIDE", "inchikey": "GTZXSBQCNBNWPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Cl2O3/c5-3(7)1-9-2-4(6)8/h1-2H2", "smiles": "ClC(=O)COCC(=O)Cl"}, {"compound_id": 3209880, "pref_name": "AURANTIAMIDE", "inchikey": "KSVKECXWDNCRTM-GOTSBHOMSA-N", "inchi": "InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1", "smiles": "C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3"}, {"compound_id": 3216198, "pref_name": "4-METHYL-2,5-CYCLOHEXADIEN-1-ONE", "inchikey": "PAXYTJVAGMMBQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-6H,1H3", "smiles": "CC1C=CC(=O)C=C1"}, {"compound_id": 3459445, "pref_name": "4-[5-(3-CHLORO-BENZYLSULFANYL)-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE", "inchikey": "NFCZICSWKLYLAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN4S/c21-17-6-4-5-15(13-17)14-26-20-24-23-19(16-9-11-22-12-10-16)25(20)18-7-2-1-3-8-18/h1-13H,14H2", "smiles": "Clc1cccc(CSc2nnc(c3ccncc3)n2c4ccccc4)c1"}, {"compound_id": 3456946, "pref_name": "N,N-DIMETHYLAMINO-4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "SUEPNAVVAKUAOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3S/c1-9-16-13(14(21-9)15(18)17(2)3)10-6-7-11(19-4)12(8-10)20-5/h6-8H,1-5H3", "smiles": "COc1ccc(cc1OC)c2nc(C)sc2C(=O)N(C)C"}, {"compound_id": 3460298, "pref_name": "N-((2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)METHYL)NAPHTHALEN-1-AMINE", "inchikey": "SRGQJTXIGVMTFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2/c1-11-16-9-15(19(20)21)18(11)10-17-14-8-4-6-12-5-2-3-7-13(12)14/h2-9,17H,10H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CNc2cccc3ccccc23"}, {"compound_id": 3437299, "pref_name": "2-CHLORO-8-METHYL-3-(3-THIOPHEN-3-YL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)QUINOLINE", "inchikey": "LBILZJREWXJGGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3S/c1-10-3-2-4-11-7-13(17(18)19-16(10)11)15-8-14(20-21-15)12-5-6-22-9-12/h2-7,9,15,21H,8H2,1H3", "smiles": "Cc1cccc2cc(C3CC(=NN3)c4ccsc4)c(Cl)nc12"}, {"compound_id": 3431522, "pref_name": "7ALPHA-PHENYL-6ALPHA,14ALPHA-ENDO-ETHENOTETRAHYDROTHEBAINE ", "inchikey": "QMPVAJYKJRMMQD-FGYBOQAASA-N", "inchi": "InChI=1S/C27H29NO3/c1-28-14-13-26-22-18-9-10-20(29-2)23(22)31-24(26)27(30-3)12-11-25(26,21(28)15-18)16-19(27)17-7-5-4-6-8-17/h4-12,19,21,24H,13-16H2,1-3H3/t19-,21-,24-,25-,26+,27+/m1/s1", "smiles": "COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]6(OC)C=C[C@@]35C[C@@H]6c7ccccc7"}, {"compound_id": 2324935, "pref_name": "ROPSACITINIB", "inchikey": "XPLZTJWZDBFWDE-OYOVHJISSA-N", "inchi": "InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20-", "smiles": "Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1"}, {"compound_id": 3196856, "pref_name": "DECYL 3,5,5-TRIMETHYLHEXYL HYDROGEN PHOSPHATE", "inchikey": "HHMIRQAPOPSMHL-UHFFFAOYSA-N", "inchi": "InChI=1/C19H41O4P/c1-6-7-8-9-10-11-12-13-15-22-24(20,21)23-16-14-18(2)17-19(3,4)5/h18H,6-17H2,1-5H3,(H,20,21)", "smiles": "O=P(O)(OCCCCCCCCCC)OCCC(C)CC(C)(C)C"}, {"compound_id": 3460604, "pref_name": "N-METHYL-4-(4-(3-(4-(TRIFLUOROMETHOXY)PHENYL)THIOUREIDO)PHENYLTHIO)PICOLINAMIDE", "inchikey": "PYAUJTOMGNVERZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17F3N4O2S2/c1-25-19(29)18-12-17(10-11-26-18)32-16-8-4-14(5-9-16)28-20(31)27-13-2-6-15(7-3-13)30-21(22,23)24/h2-12H,1H3,(H,25,29)(H2,27,28,31)", "smiles": "CNC(=O)c1cc(Sc2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc2)ccn1"}, {"compound_id": 3454601, "pref_name": "4-CHLORO-N-(3-ETHYL-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "WMRPEDIPZBVUHE-ACCUITESSA-N", "inchi": "InChI=1S/C11H12ClN3S/c1-3-10-14-11(16-15(10)2)13-9-6-4-8(12)5-7-9/h4-7H,3H2,1-2H3/b13-11+", "smiles": "CCC1=N\\C(=N/c2ccc(Cl)cc2)\\SN1C"}, {"compound_id": 3245569, "pref_name": "DISODIUM 5,5'-[(1-METHYLETHYLIDENE)BIS(4,1-PHENYLENEOXYSULPHONYL-2,1-PHENYLENEAZO)]BIS[6-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONATE]", "inchikey": "RZPXQVBZMHRBNY-UHFFFAOYSA-L", "inchi": "InChI=1/C47H38N6O14S4.2Na/c1-47(2,29-13-17-31(18-14-29)66-70(62,63)41-9-5-3-7-37(41)50-52-45-35(48)21-11-27-23-33(68(56,57)58)25-39(54)43(27)45)30-15-19-32(20-16-30)67-71(64,65)42-10-6-4-8-38(42)51-53-46-36(49)22-12-28-24-34(69(59,60)61)26-40(55)44(28)46;;/h3-26,54-55H,48-49H2,1-2H3,(H,56,57,58)(H,59,60,61);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC=3C=CC=CC3S(=O)(=O)OC4=CC=C(C=C4)C(C5=CC=C(OS(=O)(=O)C=6C=CC=CC6N=NC7=C(N)C=CC8=CC(=CC(O)=C87)S(=O)(=O)[O-])C=C5)(C)C)=C1"}, {"compound_id": 3447599, "pref_name": "2-HEPT-5-ENYL-6,7-DIHYDRO-3-METHYL-4H-PYRROLE[2,1-B]-[1.3]OXAZINE-4,8(8AH)-DIONE 8-OXIME", "inchikey": "CAWNVSRVNRWMNU-FHBNFOJPSA-N", "inchi": "InChI=1S/C15H22N2O3/c1-3-4-5-6-7-8-13-11(2)14(18)17-10-9-12(16-19)15(17)20-13/h3-4,15,19H,5-10H2,1-2H3/b4-3+,16-12+", "smiles": "C\\C=C\\CCCCC1=C(C)C(=O)N2CC\\C(=N/O)\\C2O1"}, {"compound_id": 3455665, "pref_name": "(S)-4-BENZYL-2-(3,7-DIMETHYL-OCT-6-ENYLOXY)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "SZPNBMHCXIGOBF-YZOUICBYSA-N", "inchi": "InChI=1S/C19H30NO2PS/c1-16(2)8-7-9-17(3)12-13-21-23(24)20-19(15-22-23)14-18-10-5-4-6-11-18/h4-6,8,10-11,17,19H,7,9,12-15H2,1-3H3,(H,20,24)/t17?,19-,23?/m0/s1", "smiles": "CC(CCOP1(=S)N[C@@H](Cc2ccccc2)CO1)CCC=C(C)C"}, {"compound_id": 3447154, "pref_name": "RS-TRANS-4-CHLORO-N-(2-CHLORO-5-PROPOXYBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "MZXRGSFEFPDJNY-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H27Cl2NO2/c1-5-10-24-17-7-8-18(21)16(11-17)13-22(12-14(2)3)19(23)9-6-15(4)20/h6-9,11,14-15H,5,10,12-13H2,1-4H3/b9-6+", "smiles": "CCCOc1ccc(Cl)c(CN(CC(C)C)C(=O)\\C=C\\C(C)Cl)c1"}, {"compound_id": 3262445, "pref_name": "SODIUM 1-PROPYL 9(OR 10)-(SULPHOOXY)OCTADECANOATE", "inchikey": "LAQCXFWDWCRAKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O6S/c1-3-5-6-7-8-10-13-16-20(27-28(23,24)25)17-14-11-9-12-15-18-21(22)26-19-4-2/h20H,3-19H2,1-2H3,(H,23,24,25)", "smiles": "[Na+].CCCCCCCCCC(CCCCCCCC(=O)OCCC)O[S]([O-])(=O)=O"}, {"compound_id": 3433590, "pref_name": "ETHYL 3-(6-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZO[D]THIAZOL-2-YLTHIO)PROPANOATE", "inchikey": "LLHIVMJCFCMPBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN2O4S2/c1-2-27-17(24)7-8-28-20-22-14-10-15(13(21)9-16(14)29-20)23-18(25)11-5-3-4-6-12(11)19(23)26/h9-10H,2-8H2,1H3", "smiles": "CCOC(=O)CCSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2s1"}, {"compound_id": 3247780, "pref_name": "TEICOPLANIN", "inchikey": "BJNLLBUOHPVGFT-QRZIFLFXSA-N", "inchi": "InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1", "smiles": "CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@@H](NC1=O)C(O)=O)c5)cc3Cl"}, {"compound_id": 3454164, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(PYRIDIN-3-YLMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "IFFCKPORUYTBIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN4O/c1-3-10-11(14)12(18(2)17-10)13(19)16-8-9-5-4-6-15-7-9/h4-7H,3,8H2,1-2H3,(H,16,19)", "smiles": "CCc1nn(C)c(C(=O)NCc2cccnc2)c1Cl"}, {"compound_id": 3446281, "pref_name": "1-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZIN-2(4H)-YL)PHENYL)-3-(2,3,4-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "WJMOHXSMDYMQET-FOWTUZBSSA-N", "inchi": "InChI=1S/C29H27N3O6S/c1-18-27-26(22-8-6-7-9-25(22)39(34,35)31(27)2)30-32(18)21-14-10-19(11-15-21)23(33)16-12-20-13-17-24(36-3)29(38-5)28(20)37-4/h6-17H,1-5H3/b16-12+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)n3nc4c5ccccc5S(=O)(=O)N(C)c4c3C)c(OC)c1OC"}, {"compound_id": 3454991, "pref_name": "1,3-DICHLORO-2-(3-(4-CHLOROPHENOXY)PROPOXY)-5-(3,3-DICHLORO-2-METHYLALLYLOXY)BENZENE", "inchikey": "DBJQWINIAAFTKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17Cl5O3/c1-12(19(23)24)11-27-15-9-16(21)18(17(22)10-15)26-8-2-7-25-14-5-3-13(20)4-6-14/h3-6,9-10H,2,7-8,11H2,1H3", "smiles": "CC(=C(Cl)Cl)COc1cc(Cl)c(OCCCOc2ccc(Cl)cc2)c(Cl)c1"}, {"compound_id": 3448551, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3,4-DIMETHYL-1H-PYRROLE-2,5-DIONE", "inchikey": "WIJUUEYIOBKYBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O2/c1-7-8(2)12(18)16(11(7)17)13-14-9-5-3-4-6-10(9)15-13/h3-6H,1-2H3,(H,14,15)", "smiles": "CC1=C(C)C(=O)N(C1=O)c2nc3ccccc3[nH]2"}, {"compound_id": 3426944, "pref_name": "(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)-ACRYLIC ACID METHYL ESTER ", "inchikey": "AUJXJFHANFIVKH-GQCTYLIASA-N", "inchi": "InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+", "smiles": "COC(=O)\\C=C\\c1ccc(O)c(OC)c1"}, {"compound_id": 3214540, "pref_name": "2,2',3,5,5',6-HEXACHLOROBIPHENYL", "inchikey": "UHCLFIWDCYOTOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H", "smiles": "ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl"}, {"compound_id": 3459616, "pref_name": "2-AMINO-4-[6-METHOXY-2-(4-METHYLPHENOXY)QUINOLIN-3-YL]-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "XIUCUFCHVJAFCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N3O4/c1-31-17-10-11-20-15(12-17)13-18(26(29-20)32-16-6-3-2-4-7-16)23-19(14-27)25(28)33-22-9-5-8-21(30)24(22)23/h2-4,6-7,10-13,23H,5,8-9,28H2,1H3", "smiles": "COc1ccc2nc(Oc3ccccc3)c(cc2c1)C4C(=C(N)OC5=C4C(=O)CCC5)C#N"}, {"compound_id": 3224910, "pref_name": "7-[(6-DEOXY-A-L-GALACTOPYRANOSYL)OXY]-4-METHYL-2H-1-BENZOPYRAN-2-ONE", "inchikey": "CQKHENXHLAUMBH-CRLRYRHBSA-N", "inchi": "InChI=1/C16H18O7/c1-7-5-12(17)23-11-6-9(3-4-10(7)11)22-16-15(20)14(19)13(18)8(2)21-16/h3-6,8,13-16,18-20H,1-2H3", "smiles": "C[C@@H]1O[C@@H](Oc2ccc3C(=CC(=O)Oc3c2)C)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 2324685, "pref_name": "ASN007", "inchikey": "PWHIUQBBGPGFFV-GOSISDBHSA-N", "inchi": "InChI=1S/C22H25ClFN7O2/c1-13-10-26-22(28-17-2-4-33-5-3-17)30-20(13)31-11-19(27-12-31)21(32)29-18(9-25)14-6-15(23)8-16(24)7-14/h6-8,10-12,17-18H,2-5,9,25H2,1H3,(H,29,32)(H,26,28,30)/t18-/m1/s1", "smiles": "Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1"}, {"compound_id": 3203170, "pref_name": "1,3-DIETHOXYPROPANE", "inchikey": "IOQSSIPMPIYMDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O2/c1-3-8-6-5-7-9-4-2/h3-7H2,1-2H3", "smiles": "CCOCCCOCC"}, {"compound_id": 3243776, "pref_name": "(1-PROPYL-1H-INDOL-3-YL)(4-PROPYLNAPHTHALEN-1-YL)METHANONE", "inchikey": "BMOMWXXAVVSIRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25NO/c1-3-9-18-14-15-22(20-11-6-5-10-19(18)20)25(27)23-17-26(16-4-2)24-13-8-7-12-21(23)24/h5-8,10-15,17H,3-4,9,16H2,1-2H3", "smiles": "CCCC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCC"}, {"compound_id": 3248116, "pref_name": "N-[N-[(BENZYLOXY)CARBONYL]-L-LEUCYL]-L-VALINE", "inchikey": "MUJSLBXYEJRINU-HOTGVXAUSA-N", "inchi": "InChI=1/C19H28N2O5/c1-12(2)10-15(17(22)21-16(13(3)4)18(23)24)20-19(25)26-11-14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,20,25)(H,21,22)(H,23,24)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)O)C(C)C)CC(C)C"}, {"compound_id": 3239143, "pref_name": "2,8-DIMETHYLQUINOLINE", "inchikey": "BELFSAVWJLQIBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h3-7H,1-2H3", "smiles": "Cc1nc2c(cccc2C)cc1"}, {"compound_id": 3227428, "pref_name": "CARBANILIC ACID, N-ETHYL-, ETHYL ESTER", "inchikey": "XEFYPTRGVWLMHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3", "smiles": "CCOC(=O)N(CC)c1ccccc1"}, {"compound_id": 3433877, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLICACIDNAPHTHALEN-2-YLMETHYLENE-HYDRAZIDE", "inchikey": "MDVGRQYMEIMBAL-ZMOGYAJESA-N", "inchi": "InChI=1S/C23H20N4O2/c1-3-27-14-20(21(28)19-11-8-15(2)25-22(19)27)23(29)26-24-13-16-9-10-17-6-4-5-7-18(17)12-16/h4-14H,3H2,1-2H3,(H,26,29)/b24-13+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccc3ccccc3c2)C(=O)c4ccc(C)nc14"}, {"compound_id": 3216014, "pref_name": "N(4)-ACETYLSULPHASOMIDINE", "inchikey": "FLJTYRIRNQBLOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O3S/c1-9-8-14(16-10(2)15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)nc(C)c1"}, {"compound_id": 3446303, "pref_name": "(2S)-N2-((1S)-3-AMINO-1-((6R)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-5-(4-BROMOBENZYL)-N1-(4-CHLOROPHENYL)PYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "RUHRNLAJEBHBPD-KBLKVHOGSA-N", "inchi": "InChI=1S/C36H40BrClN4O7/c1-36(2)48-32-31(46-20-22-6-4-3-5-7-22)30(47-34(32)49-36)27(19-29(39)43)41-33(44)28-17-16-26(18-21-8-10-23(37)11-9-21)42(28)35(45)40-25-14-12-24(38)13-15-25/h3-15,26-28,30-32,34H,16-20H2,1-2H3,(H2,39,43)(H,40,45)(H,41,44)/t26?,27-,28-,30-,31+,32-,34-/m0/s1", "smiles": "CC1(C)O[C@@H]2O[C@@H]([C@H](CC(=O)N)NC(=O)[C@@H]3CCC(Cc4ccc(Br)cc4)N3C(=O)Nc5ccc(Cl)cc5)[C@@H](OCc6ccccc6)[C@@H]2O1"}, {"compound_id": 3436060, "pref_name": "2,4,6-TRIMETHOXYBENZALDEHYDE", "inchikey": "CRBZVDLXAIFERF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3", "smiles": "COc1cc(OC)c(C=O)c(OC)c1"}, {"compound_id": 3206109, "pref_name": "A-AMINOCYCLOHEXA-1,4-DIENE-1-ACETYL CHLORIDE HYDROCHLORIDE", "inchikey": "DLDIEAJVIRFDHY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10ClNO.ClH/c9-8(11)7(10)6-4-2-1-3-5-6;/h1-2,5,7H,3-4,10H2;1H", "smiles": "Cl.NC(C(=O)Cl)C1=CCC=CC1"}, {"compound_id": 3455505, "pref_name": "NAPHTHALEN-1-YL[4-(TRIFLUOROMETHYL)PYRIDIN-3-YL]METHYL N,N-DIETHYLCARBAMATE", "inchikey": "VUUYVYUBSKUCHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F3N2O2/c1-3-27(4-2)21(28)29-20(18-14-26-13-12-19(18)22(23,24)25)17-11-7-9-15-8-5-6-10-16(15)17/h5-14,20H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)OC(c1cccc2ccccc12)c3cnccc3C(F)(F)F"}, {"compound_id": 3428607, "pref_name": "ISOALANTOLACTONE", "inchikey": "CVUANYCQTOGILD-QVHKTLOISA-N", "inchi": "InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1", "smiles": "C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C"}, {"compound_id": 3460475, "pref_name": "9-HEXYL-6-(1-METHYL-1H-TETRAZOL-5-YLTHIO)-9HPURINE", "inchikey": "WVMKJJWMGXOLPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N8S/c1-3-4-5-6-7-21-9-16-10-11(21)14-8-15-12(10)22-13-17-18-19-20(13)2/h8-9H,3-7H2,1-2H3", "smiles": "CCCCCCn1cnc2c(Sc3nnnn3C)ncnc12"}, {"compound_id": 3453722, "pref_name": "(+/-)-2-(4-CHLOROPHENYL)-N-(5,7-DIMETHYL-2H-[1,2,4]THIADIAZOLO[2,3-A]PYRIMIDIN-2-YLIDENE)-3-METHYL BUTANAMIDE", "inchikey": "MOCBZKFSSHQOBA-UZYVYHOESA-N", "inchi": "InChI=1S/C18H19ClN4OS/c1-10(2)15(13-5-7-14(19)8-6-13)16(24)21-18-22-17-20-11(3)9-12(4)23(17)25-18/h5-10,15H,1-4H3/b21-18-", "smiles": "CC(C)C(C(=O)\\N=C\\1/SN2C(=CC(=NC2=N1)C)C)c3ccc(Cl)cc3"}, {"compound_id": 3446741, "pref_name": "4,4'-(ETHANE-1,2-DIYL)BIS(N-BENZYLIDENEANILINE)", "inchikey": "JUFAZSABJKCEDA-VFIVCBTMSA-N", "inchi": "InChI=1S/C28H24N2/c1-3-7-25(8-4-1)21-29-27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)30-22-26-9-5-2-6-10-26/h1-10,13-22H,11-12H2/b29-21+,30-22+", "smiles": "C(Cc1ccc(cc1)\\N=C\\c2ccccc2)c3ccc(cc3)\\N=C\\c4ccccc4"}, {"compound_id": 3204859, "pref_name": "(E)-(3-CHLORO-2-HYDROXY-5-NONYLPHENYL) PHENYL KETONE OXIME", "inchikey": "FGTCYTZEIKWZRE-UHFFFAOYSA-N", "inchi": "InChI=1/C22H28ClNO2/c1-2-3-4-5-6-7-9-12-17-15-19(22(25)20(23)16-17)21(24-26)18-13-10-8-11-14-18/h8,10-11,13-16,25-26H,2-7,9,12H2,1H3", "smiles": "ClC=1C=C(C=C(C1O)C(=NO)C=2C=CC=CC2)CCCCCCCCC"}, {"compound_id": 3200136, "pref_name": "4-AMINO-4'-CHLOROBIPHENYL", "inchikey": "OREQWMWYRYXCDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClN/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,14H2", "smiles": "Nc1ccc(cc1)c1ccc(Cl)cc1"}, {"compound_id": 3443931, "pref_name": "1-(4-(1H-IMIDAZOL-4-YL)BUTYL)-3-PHENYLUREA", "inchikey": "SZAGCPBYJZYZJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O/c19-14(18-12-6-2-1-3-7-12)16-9-5-4-8-13-10-15-11-17-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,15,17)(H2,16,18,19)", "smiles": "O=C(NCCCCc1c[nH]cn1)Nc2ccccc2"}, {"compound_id": 3444468, "pref_name": "3-(3,4-DIHYDROXYPHENYL)-N-(5-(N-P-TOLYLSULFAMOYL)NAPHTHALEN-1-YL)ACRYLAMIDE", "inchikey": "ZYWLBPMBTNPKCP-RVDMUPIBSA-N", "inchi": "InChI=1S/C26H22N2O5S/c1-17-8-12-19(13-9-17)28-34(32,33)25-7-3-4-20-21(25)5-2-6-22(20)27-26(31)15-11-18-10-14-23(29)24(30)16-18/h2-16,28-30H,1H3,(H,27,31)/b15-11+", "smiles": "Cc1ccc(NS(=O)(=O)c2cccc3c(NC(=O)\\C=C\\c4ccc(O)c(O)c4)cccc23)cc1"}, {"compound_id": 3227600, "pref_name": "CLIVORINE", "inchikey": "YEGVHSDONMXATH-LKVOMWJFSA-N", "inchi": "InChI=1S/C21H27NO7/c1-6-15-11-13(2)20(4,29-14(3)23)19(25)27-12-16-7-9-22(5)10-8-17(21(16,22)26)28-18(15)24/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-/t13-,17+,20-,21?,22?/m0/s1", "smiles": "C[C@H]1C=C(C=C)/C(=O)O[C@@H]2CC[N+]3(C)CC=C(COC(=O)[C@@]1(C)OC(C)=O)C23[O-]"}, {"compound_id": 2318588, "pref_name": "BENZHYDROCODONE HYDROCHLORIDE", "inchikey": "VVCUIDHKAHHSAN-JJHQWJQCSA-N", "inchi": "InChI=1S/C25H25NO4.ClH/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26;/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3;1H/t17-,18-,23+,25+;/m1./s1", "smiles": "COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341.Cl"}, {"compound_id": 3193133, "pref_name": "PIPOCTANONE", "inchikey": "ODUILFNOMMYWTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35NO/c1-2-3-4-5-6-8-11-20-12-14-21(15-13-20)22(24)16-19-23-17-9-7-10-18-23/h12-15H,2-11,16-19H2,1H3", "smiles": "CCCCCCCCc1ccc(cc1)C(=O)CCN2CCCCC2"}, {"compound_id": 3193102, "pref_name": "N-HYDROXY-2-AMINOFLUORENE, O-ACETYL", "inchikey": "DAJPHRKDAWYAJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c1-10(17)18-16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,16H,8H2,1H3", "smiles": "CC(=O)ONc1ccc2c(Cc3ccccc23)c1"}, {"compound_id": 3441486, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(2-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "DMENOPFLFUTSKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N4O3/c1-17(2,3)23-16(24)14(19)12(8-20-23)25-9-13-21-22-15(26-13)10-6-4-5-7-11(10)18/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccccc3Cl"}, {"compound_id": 3212763, "pref_name": "[(S)-DIHYDRO-2,5-DIOXO-3-FURYL]AMMONIUM CHLORIDE", "inchikey": "GWKOSRIHVSBBIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO3/c5-2-1-3(6)8-4(2)7/h2H,1,5H2", "smiles": "[Cl-].[NH3+]C1CC(=O)OC1=O"}, {"compound_id": 2128226, "pref_name": "SODIUM ASCORBATE", "inchikey": "PPASLZSBLFJQEF-RXSVEWSESA-M", "inchi": "InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1", "smiles": "O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+]"}, {"compound_id": 3433209, "pref_name": "O,O-DIMETHYL ALPHA-(3-METHYL-4-CHLOROPHENOXYACETOXY)-3-NITROBENZYLPHOSPHONATE", "inchikey": "KZHQFXOZIFWLRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClNO8P/c1-12-9-15(7-8-16(12)19)27-11-17(21)28-18(29(24,25-2)26-3)13-5-4-6-14(10-13)20(22)23/h4-10,18H,11H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)c(C)c1)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3432594, "pref_name": "SID26661179 ", "inchikey": "QQWCSRVDXYKZIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O3S/c1-10(2)19-16(22)14-12(9-25-13-7-5-6-8-18-13)21-24-15(14)17(23)20-11(3)4/h5-8,10-11H,9H2,1-4H3,(H,19,22)(H,20,23)", "smiles": "CC(C)NC(=O)c1onc(CSc2ccccn2)c1C(=O)NC(C)C"}, {"compound_id": 3208429, "pref_name": "MEPIXANOX", "inchikey": "PYSOHOOUXFWCFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3", "smiles": "[Cl-].COc1c(CN2CCCCC2)c2c(cc1)c(=O)c1c(o2)cccc1.[H+]"}, {"compound_id": 3241696, "pref_name": "1-(P-TOLYL)-4-(P-TOLYLSULPHONYL)PIPERAZINE", "inchikey": "RMVJTBYILZMIFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O2S/c1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)23(21,22)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3", "smiles": "Cc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3447652, "pref_name": "CLERODENDRIN I", "inchikey": "KKJMIDSUDJXHOU-UCRFKYNFSA-N", "inchi": "InChI=1S/C33H44O14/c1-16-11-26(44-20(5)36)32(14-41-18(3)34)24(30(16,7)25-12-22-9-10-40-28(22)45-25)13-23(38)27(33(32)15-42-33)46-29(39)31(8,47-21(6)37)17(2)43-19(4)35/h9-11,17,22-28,38H,12-15H2,1-8H3/t17-,22+,23+,24+,25-,26-,27-,28-,30-,31+,32-,33+/m0/s1", "smiles": "C[C@H](OC(=O)C)[C@@](C)(OC(=O)C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)C(=C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]15CO5)C"}, {"compound_id": 3242166, "pref_name": "2,2-DIMETHYL-4-PHENYLPENTANENITRILE", "inchikey": "GWCCFAFCQHECBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N/c1-11(9-13(2,3)10-14)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3", "smiles": "CC(CC(C)(C)C#N)c1ccccc1"}, {"compound_id": 3429313, "pref_name": "PENTAGALLOYL GLUCOSE", "inchikey": "QJYNZEYHSMRWBK-NIKIMHBISA-N", "inchi": "InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1", "smiles": "Oc1cc(cc(O)c1O)C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]2OC(=O)c6cc(O)c(O)c(O)c6"}, {"compound_id": 3236416, "pref_name": "3-{4-[(OXOLAN-2-YL)METHOXY]PHENYL}-7-PHENYLBENZO[1,2-B:4,5-B']DIFURAN-2,6-DIONE", "inchikey": "PLILWZJQAUTHSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20O6/c28-26-24(16-5-2-1-3-6-16)20-13-23-21(14-22(20)32-26)25(27(29)33-23)17-8-10-18(11-9-17)31-15-19-7-4-12-30-19/h1-3,5-6,8-11,13-14,19H,4,7,12,15H2", "smiles": "O=C1Oc2cc3=C(C(=O)Oc3cc2=C1c1ccccc1)c1ccc(OCC2CCCO2)cc1"}, {"compound_id": 3455837, "pref_name": "1-(2-PHENYL-5-(PHENYLAMINO)-1,3,4-THIADIAZOL-3(2H)-YL)-2-(M-TOLYLOXY)ETHANONE", "inchikey": "DBLKAAIZLPWUGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O2S/c1-17-9-8-14-20(15-17)28-16-21(27)26-22(18-10-4-2-5-11-18)29-23(25-26)24-19-12-6-3-7-13-19/h2-15,22H,16H2,1H3,(H,24,25)", "smiles": "Cc1cccc(OCC(=O)N2N=C(Nc3ccccc3)SC2c4ccccc4)c1"}, {"compound_id": 3227885, "pref_name": "2-AMINOBENZENEBORONIC ACID", "inchikey": "HRTDUFRNZKOPBH-QZQOTICOSA-N", "inchi": "InChI=1S/C18H21N3O3/c1-13-4-6-15(7-5-13)19-12-18(22)21-20-11-14-10-16(23-2)8-9-17(14)24-3/h4-10,19H,11-12H2,1-3H3/b21-20+", "smiles": "COc1ccc(OC)c(C=N/NC(=O)CNc2ccc(C)cc2)c1"}, {"compound_id": 3217662, "pref_name": "2,2'-(HEPTYLIMINO)BISETHANOL", "inchikey": "YRQDJBCEANHKAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H25NO2/c1-2-3-4-5-6-7-12(8-10-13)9-11-14/h13-14H,2-11H2,1H3", "smiles": "CCCCCCCN(CCO)CCO"}, {"compound_id": 3209625, "pref_name": "PROPANOIC ACID, 2-METHYL-, METHYL ESTER", "inchikey": "BHIWKHZACMWKOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3", "smiles": "COC(=O)C(C)C"}, {"compound_id": 3193808, "pref_name": "MEZILAMINE", "inchikey": "ITYXRJDDBZMFAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18ClN5S/c1-13-11-14-9(12)8(18-3)10(15-11)17-6-4-16(2)5-7-17/h4-7H2,1-3H3,(H,13,14,15)", "smiles": "[H+].[Cl-].CNc1nc(Cl)c(SC)c(n1)N2CCN(C)CC2"}, {"compound_id": 2321840, "pref_name": "TRIMETHOPRIM SULFATE", "inchikey": "UILMMYFRNCCPLK-UHFFFAOYSA-N", "inchi": "InChI=1S/2C14H18N4O3.H2O4S/c2*1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-5(2,3)4/h2*5-7H,4H2,1-3H3,(H4,15,16,17,18);(H2,1,2,3,4)", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.O=S(=O)(O)O"}, {"compound_id": 2127247, "pref_name": "LOSMAPIMOD", "inchikey": "KKYABQBFGDZVNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)", "smiles": "Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1"}, {"compound_id": 3239708, "pref_name": "4'-CHLOROVALEROPHENONE", "inchikey": "XMUGWCSIQUJOFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3", "smiles": "CCCCC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3445782, "pref_name": "(3-(4-BROMOPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(M-TOLYL)METHANONE", "inchikey": "JMAAFYANTBTRIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrN2OS/c1-12-4-3-5-14(10-12)17(22)20-11-13(2)21(18(20)23)16-8-6-15(19)7-9-16/h3-11H,1-2H3", "smiles": "CC1=CN(C(=O)c2cccc(C)c2)C(=S)N1c3ccc(Br)cc3"}, {"compound_id": 3236710, "pref_name": "3-HEPTYLTETRAHYDRO-2H-PYRAN-2-ONE", "inchikey": "ZJILLWFVFFEWCR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-14-12(11)13/h11H,2-10H2,1H3", "smiles": "O=C1OCCCC1CCCCCCC"}, {"compound_id": 3458320, "pref_name": "1-(2-HYDROXYETHOXY)-6-(2-METHOXYPHENYLTHIO)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "HJZRDPVZUQKDLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O5S/c1-9-12(18)15-14(19)16(21-8-7-17)13(9)22-11-6-4-3-5-10(11)20-2/h3-6,17H,7-8H2,1-2H3,(H,15,18,19)", "smiles": "COc1ccccc1SC2=C(C)C(=O)NC(=O)N2OCCO"}, {"compound_id": 3435693, "pref_name": "2-ACETAMIDO-N-ETHYLACRYLAMIDE", "inchikey": "VKDZHKUTDLQOHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O2/c1-4-8-7(11)5(2)9-6(3)10/h2,4H2,1,3H3,(H,8,11)(H,9,10)", "smiles": "CCNC(=O)C(=C)NC(=O)C"}, {"compound_id": 3229755, "pref_name": "PHALLACIN", "inchikey": "LAVFLHFIXHMDLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H50N8O12S/c1-15(2)25-32(52)44-26(27(47)36(55)56)33(53)41-23-14-58-34-19(18-8-6-7-9-20(18)42-34)11-21(29(49)40-22(30(50)43-25)12-37(4,5)57)39-28(48)16(3)38-31(51)24-10-17(46)13-45(24)35(23)54/h6-9,15-17,21-27,42,46-47,57H,10-14H2,1-5H3,(H,38,51)(H,39,48)(H,40,49)(H,41,53)(H,43,50)(H,44,52)(H,55,56)", "smiles": "CC(C)C1N=C(O)C(CC(C)(C)O)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C(O)C(N=C1O)C(O)C(O)=O)C(=O)N1CC(O)CC1C(O)=NC(C)C(O)=N2"}, {"compound_id": 3448045, "pref_name": "2,3,9,10-TETRAMETHOXY-13-PROPYL-5,6-DIHYDRO-ISOQUINO[3,2-A]ISOQUINOLIN YLIUM CHLORIDE", "inchikey": "CNWZEQJICFKSBG-UHFFFAOYSA-M", "inchi": "InChI=1S/C24H28NO4.ClH/c1-6-7-17-16-8-9-20(26-2)24(29-5)19(16)14-25-11-10-15-12-21(27-3)22(28-4)13-18(15)23(17)25;/h8-9,12-14H,6-7,10-11H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCc1c2c3cc(OC)c(OC)cc3CC[n+]2cc4c(OC)c(OC)ccc14"}, {"compound_id": 3427582, "pref_name": "3-(4-{2-[5-(3-FLUORO-PHENYL)-[1,2,4]OXADIAZOL-3-YL]-ETHOXY}-PHENYL)-2-ISOPROPOXY-PROPIONIC ACID ", "inchikey": "CCIAKLNNTHBVOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN2O5/c1-14(2)29-19(22(26)27)12-15-6-8-18(9-7-15)28-11-10-20-24-21(30-25-20)16-4-3-5-17(23)13-16/h3-9,13-14,19H,10-12H2,1-2H3,(H,26,27)", "smiles": "CC(C)OC(Cc1ccc(OCCc2noc(n2)c3cccc(F)c3)cc1)C(=O)O"}, {"compound_id": 3453879, "pref_name": "2-CHLORO-5-((2-(PYRIDIN-3-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)METHYL)PYRIDINE", "inchikey": "KJVVPBUMVSHCDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN4/c15-13-4-3-11(8-18-13)10-19-7-6-17-14(19)12-2-1-5-16-9-12/h1-5,8-9H,6-7,10H2", "smiles": "Clc1ccc(CN2CCN=C2c3cccnc3)cn1"}, {"compound_id": 3448747, "pref_name": "4-(2,6-DICHLOROPHENYL)-N-(4-IODOPHENYL)THIAZOL-2-AMINE", "inchikey": "JABVWLWNFTWRAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2IN2S/c16-11-2-1-3-12(17)14(11)13-8-21-15(20-13)19-10-6-4-9(18)5-7-10/h1-8H,(H,19,20)", "smiles": "Clc1cccc(Cl)c1c2csc(Nc3ccc(I)cc3)n2"}, {"compound_id": 3445340, "pref_name": "2-(2-((2,4-DIFLUOROPHENOXY)METHYL)-3-METHYLBENZOFURAN-4-YLOXY)-N-(PYRIDIN-3-YLMETHYL)ETHANAMINE", "inchikey": "KPMFEKYGXVPLAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22F2N2O3/c1-16-23(15-30-20-8-7-18(25)12-19(20)26)31-22-6-2-5-21(24(16)22)29-11-10-28-14-17-4-3-9-27-13-17/h2-9,12-13,28H,10-11,14-15H2,1H3", "smiles": "Cc1c(COc2ccc(F)cc2F)oc3cccc(OCCNCc4cccnc4)c13"}, {"compound_id": 3241658, "pref_name": "1,2-DICHLORO-1,1,3,3,3-PENTAFLUOROPROPANE", "inchikey": "XAHBEACGJQDUPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl2F5/c4-1(2(5,6)7)3(8,9)10/h1H", "smiles": "FC(F)(F)C(Cl)C(F)(F)Cl"}, {"compound_id": 3199068, "pref_name": "N-TERT-BUTYL-1,3,4-THIADIAZOL-2-AMINE", "inchikey": "XNQTUNHFIIWKKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3S/c1-6(2,3)8-5-9-7-4-10-5/h4H,1-3H3,(H,8,9)", "smiles": "CC(C)(C)Nc1nncs1"}, {"compound_id": 3255253, "pref_name": "3-HYDROXYNEVIRAPINE", "inchikey": "DANIONWINZEYME-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2/c1-8-11(20)7-17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9,20H,4-5H2,1H3,(H,18,21)", "smiles": "Cc1c(cnc2c1N=C(c1cccnc1N2C1CC1)O)O"}, {"compound_id": 3195279, "pref_name": "CHENODEOXYCHOLIC ACID", "inchikey": "RUDATBOHQWOJDD-BSWAIDMHSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O"}, {"compound_id": 3233061, "pref_name": "C.I. PIGMENT ORANGE 36", "inchikey": "DLQMNSDNQWLFSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN6O5/c1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h2-7,15H,1H3,(H,19,26)(H2,20,21,27)", "smiles": "CC(=O)C(N=Nc1ccc(Cl)cc1[N+]([O-])=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1"}, {"compound_id": 3233893, "pref_name": "DIMELAZINE", "inchikey": "VRKHTAYPELFGPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2S/c1-19(11-12-20(2)13-19)14-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3", "smiles": "CN1CCC(C)(C1)CN2c3ccccc3Sc4ccccc24"}, {"compound_id": 3233192, "pref_name": "2-METHYL-3-(TRIETHOXYSILYL)PROPYL THIOCYANATE", "inchikey": "VWAAQYLSPXJCRE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H23NO3SSi/c1-5-13-17(14-6-2,15-7-3)9-11(4)8-16-10-12/h11H,5-9H2,1-4H3", "smiles": "N#CSCC(C)C[Si](OCC)(OCC)OCC"}, {"compound_id": 3441102, "pref_name": "N-(5-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDIN-2-YL)ACETAMIDE", "inchikey": "BFTUBWMDXVRIHD-XYOKQWHBSA-N", "inchi": "InChI=1S/C12H15N5O3/c1-9(18)15-11-3-2-10(6-14-11)7-16-5-4-13-12(16)8-17(19)20/h2-3,6,8,13H,4-5,7H2,1H3,(H,14,15,18)/b12-8+", "smiles": "CC(=O)Nc1ccc(CN2CCN/C/2=C\\[N+](=O)[O-])cn1"}, {"compound_id": 3246694, "pref_name": "3-PHENYLPROPANAL", "inchikey": "YGCZTXZTJXYWCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2", "smiles": "O=CCCc1ccccc1"}, {"compound_id": 3244296, "pref_name": "ACETYLSALICYLIC ANHYDRIDE", "inchikey": "OAWXYINGQXLWOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O7/c1-11(19)23-15-9-5-3-7-13(15)17(21)25-18(22)14-8-4-6-10-16(14)24-12(2)20/h3-10H,1-2H3", "smiles": "CC(=O)Oc1ccccc1C(=O)OC(=O)c1c(OC(=O)C)cccc1"}, {"compound_id": 3258760, "pref_name": "2-[2-[(5-BROMO-2-PYRIDYL)AMINO]VINYL]-1-ETHYL-6-METHYLPYRIDINIUM IODIDE", "inchikey": "FEYNAYMVKUTMFN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16BrN3.HI/c1-3-19-12(2)5-4-6-14(19)9-10-17-15-8-7-13(16)11-18-15;/h4-11H,3H2,1-2H3;1H", "smiles": "[I-].CC[n+]1c(C)cccc1C=CNc2ccc(Br)cn2"}, {"compound_id": 3199982, "pref_name": "TRANS-1,2-BIS(PERFLUOROHEXYL)ETHYLENE", "inchikey": "SFEKJPRYZMFTFH-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H2F26/c15-3(16,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37)1-2-4(17,18)6(21,22)8(25,26)10(29,30)12(33,34)14(38,39)40/h1-2H/b2-1+", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3207958, "pref_name": "4-METHOXY-2-METHYLANILINE", "inchikey": "CDGNLUSBENXDGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,9H2,1-2H3", "smiles": "COc1cc(C)c(N)cc1"}, {"compound_id": 3233614, "pref_name": "RILMAZAFONE", "inchikey": "KYHFRCPLIGODFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)", "smiles": "[H+].O.O.[Cl-].CN(C)C(=O)c1nn(c(CNC(=O)CN)n1)c2ccc(Cl)cc2C(=O)c3ccccc3Cl"}, {"compound_id": 2127309, "pref_name": "MECHLORETHAMINE", "inchikey": "HAWPXGHAZFHHAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3", "smiles": "CN(CCCl)CCCl"}, {"compound_id": 3194109, "pref_name": "SODIUM (6R-TRANS)-3-(ACETOXYMETHYL)-7-[(3,5-DICHLORO-4-OXO-1(4H)-PYRIDYL)ACETAMIDO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE", "inchikey": "GGPBSYNZYHEHSG-MIRNQTQTSA-M", "inchi": "InChI=1/C17H15Cl2N3O7S.Na/c1-7(23)29-5-8-6-30-16-12(15(26)22(16)13(8)17(27)28)20-11(24)4-21-2-9(18)14(25)10(19)3-21;/h2-3,12,16H,4-6H2,1H3,(H,20,24)(H,27,28);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)CN3C=C(Cl)C(=O)C(Cl)=C3"}, {"compound_id": 3460577, "pref_name": "2-(3-(6-CHLOROBENZO[D]THIAZOL-2-YLAMINO)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOL-6-YL)PHENYL ACETATE", "inchikey": "HXZLOPSQMJYPBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11ClN6O2S2/c1-27-15(26)11-5-3-2-4-10(11)14-24-25-16(22-23-18(25)29-14)21-17-20-12-7-6-9(19)8-13(12)28-17/h2-8H,1H3,(H,20,21,22)", "smiles": "COC(=O)c1ccccc1c2nn3c(Nc4nc5ccc(Cl)cc5s4)nnc3s2"}, {"compound_id": 3200673, "pref_name": "2-BUTYLHEPTAN-1-OL", "inchikey": "PPVGIYDGIOTKTB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O/c1-3-5-7-9-11(10-12)8-6-4-2/h11-12H,3-10H2,1-2H3", "smiles": "OCC(CCCC)CCCCC"}, {"compound_id": 3434613, "pref_name": "N'-NITRO-1-PROPYL-2-PROPYLIDENEHYDRAZINECARBOXIMIDAMIDE", "inchikey": "YYWRFNSYHAAFEO-WEVVVXLNSA-N", "inchi": "InChI=1S/C7H15N5O2/c1-3-5-9-11(6-4-2)7(8)10-12(13)14/h5H,3-4,6H2,1-2H3,(H2,8,10)/b9-5+", "smiles": "CCCN(\\N=C\\CC)\\C(=N\\[N+](=O)[O-])\\N"}, {"compound_id": 3241106, "pref_name": "JANTHITREM B", "inchikey": "FYYNBFCZCKFSKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3", "smiles": "CC(=C)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O"}, {"compound_id": 3235179, "pref_name": "PEG-3 LAURAMIDE", "inchikey": "SIFSGJHNINUHSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(19)17-12-14-20-15-13-18/h18H,2-15H2,1H3,(H,17,19)", "smiles": "CCCCCCCCCCCC(=O)NCCOCCO"}, {"compound_id": 3227518, "pref_name": "N,N'-(METHYLENEDICYCLOHEXANE-1,4-DIYL)DISTEARAMIDE", "inchikey": "YSPFHOZWZGITKP-UHFFFAOYSA-N", "inchi": "InChI=1/C49H94N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(52)50-46-39-35-44(36-40-46)43-45-37-41-47(42-38-45)51-49(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-47H,3-43H2,1-2H3,(H,50,52)(H,51,53)", "smiles": "O=C(NC1CCC(CC1)CC2CCC(NC(=O)CCCCCCCCCCCCCCCCC)CC2)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3219198, "pref_name": "HEX-3-ENYL FORMATE", "inchikey": "XJHQVZQZUGLZLS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3", "smiles": "CCC=CCCOC=O"}, {"compound_id": 3455421, "pref_name": "6-METHOXY-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "DCGGHXKTENQBEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO3/c1-15-12-7-10(11(14)9-16-12)8-13-5-3-2-4-6-13/h7,12H,2-6,8-9H2,1H3", "smiles": "COC1OCC(=O)C(=C1)CN2CCCCC2"}, {"compound_id": 3452335, "pref_name": "5-((3-(6-BROMO-2-OXO-2H-CHROMENE-3-YL)-1-PHENYL1HPYRAZOL4YL)METHYLENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "RHDALHYFNZCIOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13BrN4O5/c24-14-6-7-18-12(8-14)9-16(22(31)33-18)19-13(10-17-20(29)25-23(32)26-21(17)30)11-28(27-19)15-4-2-1-3-5-15/h1-11H,(H2,25,26,29,30,32)", "smiles": "Brc1ccc2OC(=O)C(=Cc2c1)c3nn(cc3C=C4C(=O)NC(=O)NC4=O)c5ccccc5"}, {"compound_id": 3242274, "pref_name": "2,6-DIBROMO-3,3,5,5-TETRAMETHYLCYCLOHEXAN-1-ONE", "inchikey": "IZQKDIHFMIWQCL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16Br2O/c1-9(2)5-10(3,4)8(12)6(13)7(9)11/h7-8H,5H2,1-4H3", "smiles": "O=C1C(Br)C(C)(C)CC(C)(C)C1Br"}, {"compound_id": 3230585, "pref_name": "1-PHENYLETHAN-1-ONE (1-PHENYLETHYLIDENE)HYDRAZONE", "inchikey": "MOKMQSIJAHPSQX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16N2/c1-13(15-9-5-3-6-10-15)17-18-14(2)16-11-7-4-8-12-16/h3-12H,1-2H3", "smiles": "N(N=C(C=1C=CC=CC1)C)=C(C=2C=CC=CC2)C"}, {"compound_id": 2318756, "pref_name": "VGX-1027", "inchikey": "MUFJHYRCIHHATF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO3/c13-11(14)7-9-6-10(12-15-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)", "smiles": "O=C(O)CC1CC(c2ccccc2)=NO1"}, {"compound_id": 3236145, "pref_name": "9,10-ANTHRAQUINONE 2-CARBOXYLIC ACID", "inchikey": "ASDLSKCKYGVMAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7H,(H,18,19)", "smiles": "OC(=O)c1ccc2C(=O)c3c(cccc3)C(=O)c2c1"}, {"compound_id": 3231537, "pref_name": "FOSCOLIC ACID", "inchikey": "RBMHUYBJIYNRLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11O8P/c1-5(11,3(7)8)15(13,14)6(2,12)4(9)10/h11-12H,1-2H3,(H,7,8)(H,9,10)(H,13,14)", "smiles": "CC(O)(C(O)=O)[P](O)(=O)C(C)(O)C(O)=O"}, {"compound_id": 3206727, "pref_name": "2-METHYLPENTAN-3-OL", "inchikey": "ISTJMQSHILQAEC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3", "smiles": "OC(CC)C(C)C"}, {"compound_id": 3430588, "pref_name": "3-(4-METHYLBENZYLIDENE)-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE ", "inchikey": "WBNQZJCOQHDUHB-GXDHUFHOSA-N", "inchi": "InChI=1S/C17H14O2/c1-12-6-8-13(9-7-12)10-14-11-19-16-5-3-2-4-15(16)17(14)18/h2-10H,11H2,1H3/b14-10+", "smiles": "Cc1ccc(\\C=C\\2/COc3ccccc3C2=O)cc1"}, {"compound_id": 3213935, "pref_name": "DIMETHYL[3-[(2-METHYL-1-OXOALLYL)AMINO](2-SULPHOETHYLPROPYL)AMMONIUM HYDROXIDE", "inchikey": "LIWDKFAZOGWIOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2O4S/c1-8(2)11(14)12-6-10(7-13(4)5)9(3)18(15,16)17/h9-10H,1,6-7H2,2-5H3,(H,12,14)(H,15,16,17)", "smiles": "[OH-].CC(C(CNC(=O)C(C)=C)C[NH+](C)C)[S](O)(=O)=O"}, {"compound_id": 3445960, "pref_name": "N,N-BIS(2-CHLOROETHYL)-1,2,3,4-TETRAHYDRO-6-METHYL-4-(3-NITROPHENYL)-2-THIOXOPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "HXQUHISZABMYIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18Cl2N4O3S/c1-10-13(15(23)21(7-5-17)8-6-18)14(20-16(26)19-10)11-3-2-4-12(9-11)22(24)25/h2-4,9,14H,5-8H2,1H3,(H2,19,20,26)", "smiles": "CC1=C(C(NC(=S)N1)c2cccc(c2)[N+](=O)[O-])C(=O)N(CCCl)CCCl"}, {"compound_id": 3244373, "pref_name": "PERFLUOROBUTYRALDEHYDE", "inchikey": "IQJZGNJYXIIMGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HF7O/c5-2(6,1-12)3(7,8)4(9,10)11/h1H", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C=O"}, {"compound_id": 3250951, "pref_name": "BITERTANOL", "inchikey": "VGPIBGGRCVEHQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3", "smiles": "CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O"}, {"compound_id": 3436593, "pref_name": "1-(4-CYANOPHENYL)-3-(6-TRIFLUOROMETHOXYBENZOTHIAZOL 2-YL)UREA", "inchikey": "QKZGSNHKPVNABF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9F3N4O2S/c17-16(18,19)25-11-5-6-12-13(7-11)26-15(22-12)23-14(24)21-10-3-1-9(8-20)2-4-10/h1-7H,(H2,21,22,23,24)", "smiles": "FC(F)(F)Oc1ccc2nc(NC(=O)Nc3ccc(cc3)C#N)sc2c1"}, {"compound_id": 3255035, "pref_name": "PERFLUOROADIPOYL CHLORIDE", "inchikey": "NGSYNEZFBAPQFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Cl2F8O2/c7-1(17)3(9,10)5(13,14)6(15,16)4(11,12)2(8)18", "smiles": "FC(F)(C(Cl)=O)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O"}, {"compound_id": 3198785, "pref_name": "2-(P-TOLYLOXY)ANILINE", "inchikey": "CBFBLDXMJDSGJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c1-10-6-8-11(9-7-10)15-13-5-3-2-4-12(13)14/h2-9H,14H2,1H3", "smiles": "Cc1ccc(Oc2ccccc2N)cc1"}, {"compound_id": 3431789, "pref_name": "3-CHLOROPROPANOL", "inchikey": "LAMUXTNQCICZQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2", "smiles": "OCCCCl"}, {"compound_id": 3219194, "pref_name": "2,5-DI-TERT-BUTYLBENZENE-1,4-DIOL", "inchikey": "JZODKRWQWUWGCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3", "smiles": "CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C"}, {"compound_id": 3437220, "pref_name": "ETHYL METHYL 2,6-DIMETHYL-4-(6-METHYL-4-OXO-4HPYRAN-2-YL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "JKDZLSDCMGLVCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO6/c1-6-24-18(22)15-11(4)19-10(3)14(17(21)23-5)16(15)13-8-12(20)7-9(2)25-13/h7-8,16,19H,6H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1C2=CC(=O)C=C(C)O2)C(=O)OC)C"}, {"compound_id": 3238589, "pref_name": "2-(ISOPROPYL)-\u00df-METHYLCYCLOHEXANEPROPANOL", "inchikey": "FJLMKTWTPFOFCT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O/c1-10(2)13-7-5-4-6-12(13)8-11(3)9-14/h10-14H,4-9H2,1-3H3", "smiles": "OCC(C)CC1CCCCC1C(C)C"}, {"compound_id": 3252166, "pref_name": "BIS(PENTAFLUOROPROPIONYL) PEROXIDE", "inchikey": "NHJFHUKLZMQIHN-UHFFFAOYSA-N", "inchi": "InChI=1/C6F10O4/c7-3(8,5(11,12)13)1(17)19-20-2(18)4(9,10)6(14,15)16", "smiles": "O=C(OOC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F"}, {"compound_id": 3209923, "pref_name": "DIPHENYLPHOSPHINIC CHLORIDE", "inchikey": "QPQGTZMAQRXCJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "ClP(=O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3454777, "pref_name": "8-(2,6-DIETHYL-4-METHYLPHENYL)-1,5-DIMETHYLDIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "WJLCNOFZDJXVSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O3/c1-6-15-8-12(3)9-16(7-2)17(15)18-19(23)21-13(4)10-25-11-14(5)22(21)20(18)24/h8-9,13-14,18H,6-7,10-11H2,1-5H3", "smiles": "CCc1cc(C)cc(CC)c1C2C(=O)N3C(C)COCC(C)N3C2=O"}, {"compound_id": 3231560, "pref_name": "LINALYL BENZOATE", "inchikey": "BTJXBZZBBNNTOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3", "smiles": "CC(C)=CCCC(C)(OC(=O)c1ccccc1)C=C"}, {"compound_id": 3206100, "pref_name": "3',6'-BIS(DIETHYLAMINO)-2-(4-NITROPHENYL)SPIRO(1H-ISOINDOLE-1,9'-(9H)XANTHENE)-3(2H)-ONE", "inchikey": "XZXFZILEZWXEND-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34N4O4/c1-5-35(6-2)25-17-19-29-31(21-25)42-32-22-26(36(7-3)8-4)18-20-30(32)34(29)28-12-10-9-11-27(28)33(39)37(34)23-13-15-24(16-14-23)38(40)41/h9-22H,5-8H2,1-4H3", "smiles": "CCN(CC)c1cc2c(cc1)C1(N(C(=O)c3ccccc13)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1O2)N(CC)CC"}, {"compound_id": 3213257, "pref_name": "[2-(2,5-DIMETHOXYPHENYL)-1-METHYL-2-OXOETHYLIDENE]HYDROXYAMMONIUM CHLORIDE", "inchikey": "GUYVLRJKTCFDTL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO4.ClH/c1-7(12-14)11(13)9-6-8(15-2)4-5-10(9)16-3;/h4-6,14H,1-3H3;1H", "smiles": "[Cl-].O=C(C1=CC(OC)=CC=C1OC)C(=[NH+]O)C"}, {"compound_id": 3228307, "pref_name": "FRAMYCETIN | NEOMYCIN", "inchikey": "PGBHMTALBVVCIT-VCIWKGPPSA-N", "inchi": "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1", "smiles": "NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O"}, {"compound_id": 3195878, "pref_name": "ISOQUINOLINE-6,7-DIOL, 1,2,3,4-TETRAHYDRO-2-METH", "inchikey": "WETXYFNVBDLWIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-11-3-2-7-4-9(12)10(13)5-8(7)6-11/h4-5,12-13H,2-3,6H2,1H3", "smiles": "[Cl-].C[NH+]1CCc2cc(O)c(O)cc2C1"}, {"compound_id": 3242859, "pref_name": "1,2,4,5-TETRAFLUORO-3,6-DIIODOBENZENE", "inchikey": "VIXRAZODEODOJF-UHFFFAOYSA-N", "inchi": "InChI=1/C6F4I2/c7-1-2(8)6(12)4(10)3(9)5(1)11", "smiles": "FC=1C(F)=C(I)C(F)=C(F)C1I"}, {"compound_id": 3225431, "pref_name": "5(4H)-OXAZOLONE, 2-PHENYL-", "inchikey": "QKCKCXFWENOGER-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c11-8-6-10-9(12-8)7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "O=C1CN=C(O1)c1ccccc1"}, {"compound_id": 3454927, "pref_name": "(E)-2-(2-((2,3-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "LFPZKHBUQAXKQE-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H22N2O3/c1-13-8-7-11-17(14(13)2)24-12-15-9-5-6-10-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(C)c2C"}, {"compound_id": 3453449, "pref_name": "METHYL 3-(4-CHLOROPHENYL)ACRYLATE", "inchikey": "IIBXQGYKZKOORG-QPJJXVBHSA-N", "inchi": "InChI=1S/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+", "smiles": "COC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3257676, "pref_name": "2-(3,4-DIMETHOXYPHENYL)-5-HYDROXY-3,7-DIMETHOXY-4-BENZOPYRONE", "inchikey": "HHGPYJLEJGNWJA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3", "smiles": "O=C1C(OC)=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC(OC)=C(OC)C3"}, {"compound_id": 2127019, "pref_name": "INDOXIMOD", "inchikey": "ZADWXFSZEAPBJS-SNVBAGLBSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m1/s1", "smiles": "Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21"}, {"compound_id": 3228514, "pref_name": "MODECAINIDE", "inchikey": "LBYXPDAENJSHDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O3/c1-24-14-6-5-8-18(24)12-10-16-7-3-4-9-19(16)23-22(26)17-11-13-20(25)21(15-17)27-2/h3-4,7,9,11,13,15,18,25H,5-6,8,10,12,14H2,1-2H3,(H,23,26)", "smiles": "COc1cc(ccc1O)C(=O)Nc2ccccc2CCC3CCCCN3C"}, {"compound_id": 3436921, "pref_name": "3-TERT-BUTYL-1-{[2-(PYRIDIN-3-YL)PHENYL]METHYL}-UREA", "inchikey": "NPWYHHLWEHHGIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O/c1-17(2,3)20-16(21)19-12-14-7-4-5-9-15(14)13-8-6-10-18-11-13/h4-11H,12H2,1-3H3,(H2,19,20,21)", "smiles": "CC(C)(C)NC(=O)NCc1ccccc1c2cccnc2"}, {"compound_id": 3430768, "pref_name": "7-(4-(2-(1H-IMIDAZOL-1-YL)ETHOXY)PHENYL)-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "RDHGFORECCSYET-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N6O2/c1-31-20-4-2-3-17(13-20)21-14-30(24-22(21)23(25)27-15-28-24)18-5-7-19(8-6-18)32-12-11-29-10-9-26-16-29/h2-10,13-16H,11-12H2,1H3,(H2,25,27,28)", "smiles": "COc1cccc(c1)c2cn(c3ccc(OCCn4ccnc4)cc3)c5ncnc(N)c25"}, {"compound_id": 3227592, "pref_name": "BIS(D-GLUCONATO-O1,O2)COBALT", "inchikey": "RGHNJXZEOKUKBD-KLVWXMOXSA-N", "inchi": "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1", "smiles": "[Co++].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O"}, {"compound_id": 3448024, "pref_name": "BETA-DOLABRIN", "inchikey": "ZXPADFNEYYDQFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-6H,1H2,2H3,(H,11,12)", "smiles": "CC(=C)C1=CC=CC(=O)C(=C1)O"}, {"compound_id": 3435649, "pref_name": "2-ACETAMIDO-N-SEC-BUTYLACRYLAMIDE", "inchikey": "BLTUACVQISNXOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2O2/c1-5-6(2)10-9(13)7(3)11-8(4)12/h6H,3,5H2,1-2,4H3,(H,10,13)(H,11,12)", "smiles": "CCC(C)NC(=O)C(=C)NC(=O)C"}, {"compound_id": 3238332, "pref_name": "PROCHLORAZ", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3", "smiles": "CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1"}, {"compound_id": 3201229, "pref_name": "((5-ACETAMIDO-4-((5-NITROTHIAZOL-2-YL)AZO)-2-METHOXYPHENYL)IMINO)DIETHYL DIPROPIONATE", "inchikey": "FRCAJBYHCIPLTD-OCEACIFDSA-N", "inchi": "InChI=1S/C22H28N6O8S/c1-5-20(30)35-9-7-27(8-10-36-21(31)6-2)17-11-15(24-14(3)29)16(12-18(17)34-4)25-26-22-23-13-19(37-22)28(32)33/h11-13H,5-10H2,1-4H3,(H,24,29)/b26-25+", "smiles": "CCC(=O)OCCN(CCOC(=O)CC)c1c(OC)cc(N=Nc2ncc(s2)[N+](=O)[O-])c(NC(=O)C)c1"}, {"compound_id": 3455942, "pref_name": "[{1-[6-(1,1-DIFLUOROBUT-3-EN-1-YL)PYRIDIN-3-YL]ETHYL}(METHYL)OXIDO-LAMBDA6-SULFANYLIDENE]CYANAMIDE", "inchikey": "OAFRETJEXRDORT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15F2N3OS/c1-4-7-13(14,15)12-6-5-11(8-17-12)10(2)20(3,19)18-9-16/h4-6,8,10H,1,7H2,2-3H3", "smiles": "CC(c1ccc(nc1)C(F)(F)CC=C)S(=O)(=NC#N)C"}, {"compound_id": 3443712, "pref_name": "4-METHYL-8-(MORPHOLINOSULFONYL)-1H-CYCLOPENTA[C]QUINOLINE-1,3(2H)-DIONE", "inchikey": "HRGXUVWYNSSVQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O5S/c1-10-16-14(20)9-15(21)17(16)12-8-11(2-3-13(12)18-10)25(22,23)19-4-6-24-7-5-19/h2-3,8H,4-7,9H2,1H3", "smiles": "Cc1nc2ccc(cc2c3C(=O)CC(=O)c13)S(=O)(=O)N4CCOCC4"}, {"compound_id": 3219692, "pref_name": "3-[4-HYDROXY(2-METHYLPROPOXY)PHENYL]ACRYLIC ACID", "inchikey": "DGVPVSAARCIEIL-GQCTYLIASA-N", "inchi": "InChI=1/C13H16O4/c1-9(2)8-17-12-7-11(14)5-3-10(12)4-6-13(15)16/h3-7,9,14H,8H2,1-2H3,(H,15,16)", "smiles": "O=C(O)C=CC1=CC=C(O)C=C1OCC(C)C"}, {"compound_id": 3225837, "pref_name": "4,4'-OCTAHYDRO-1H-4,7-METHANOINDENE-5,5-DIYLDIPHENOL", "inchikey": "WWCSTJWKTAXUGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24O2/c23-17-8-4-15(5-9-17)22(16-6-10-18(24)11-7-16)13-14-12-21(22)20-3-1-2-19(14)20/h4-11,14,19-21,23-24H,1-3,12-13H2", "smiles": "Oc1ccc(cc1)C1(CC2CC1C1CCCC21)c1ccc(O)cc1"}, {"compound_id": 2319900, "pref_name": "PERFLUORO TERT-BUTYLCYCLOHEXANE", "inchikey": "VLTXBOGHSBHSAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10F20/c11-2(1(8(22,23)24,9(25,26)27)10(28,29)30)3(12,13)5(16,17)7(20,21)6(18,19)4(2,14)15", "smiles": "FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3444917, "pref_name": "1-(4-BENZYLPIPERIDIN-1-YL)ETHANOL", "inchikey": "PGTQEBASZUIFFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO/c1-12(16)15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-6,12,14,16H,7-11H2,1H3", "smiles": "CC(O)N1CCC(Cc2ccccc2)CC1"}, {"compound_id": 3239447, "pref_name": "5-(HYDROXYMETHYL)-2-[(4RS)-4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]NICOTINIC ACID", "inchikey": "XQOJIMLCWGIOCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O4/c1-7(2)14(3)13(21)16-11(17-14)10-9(12(19)20)4-8(6-18)5-15-10/h4-5,7,18H,6H2,1-3H3,(H,19,20)(H,16,17,21)", "smiles": "CC(C)C1(C(=O)NC(=N1)C2=NC=C(C=C2C(=O)O)CO)C"}, {"compound_id": 3235887, "pref_name": "AAL TOXIN TB", "inchikey": "CTXQVLLVFBNZKL-YVEDVMJTSA-N", "inchi": "InChI=1S/C25H47NO9/c1-4-17(3)24(32)21(35-23(31)13-18(25(33)34)12-22(29)30)11-16(2)9-7-5-6-8-10-19(27)14-20(28)15-26/h16-21,24,27-28,32H,4-15,26H2,1-3H3,(H,29,30)(H,33,34)/t16-,17+,18?,19+,20-,21-,24+/m0/s1", "smiles": "CC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H](CN)O)O)OC(=O)CC(CC(=O)O)C(=O)O)O"}, {"compound_id": 3227976, "pref_name": "ETHYLENE DITHIOCYANATE", "inchikey": "LILPOSVDSDEBCD-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4N2S2/c5-3-7-1-2-8-4-6/h1-2H2", "smiles": "N#CSCCSC#N"}, {"compound_id": 3444195, "pref_name": "TRANS-DIMETHYL{[(4S*,5R*)-5-METHYL-2,2-DIPHENYL-L,3-DIOXOLAN-4-YL]METHYL}SULFONIUM PERCHLORATE", "inchikey": "PGEDGOCKPOWJQD-KQKCUOLZSA-M", "inchi": "InChI=1S/C19H23O2S.ClHO4/c1-15-18(14-22(2)3)21-19(20-15,16-10-6-4-7-11-16)17-12-8-5-9-13-17;2-1(3,4)5/h4-13,15,18H,14H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/t15-,18-;/m1./s1", "smiles": "C[C@H]1OC(O[C@@H]1C[S+](C)C)(c2ccccc2)c3ccccc3.[O-]Cl(=O)(=O)=O"}, {"compound_id": 3259184, "pref_name": "DECYL METHYL SULPHIDE", "inchikey": "HKGUUZAACYBIID-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24S/c1-3-4-5-6-7-8-9-10-11-12-2/h3-11H2,1-2H3", "smiles": "CCCCCCCCCCSC"}, {"compound_id": 2123994, "pref_name": "FINGOLIMOD", "inchikey": "KKGQTZUTZRNORY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3", "smiles": "CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1"}, {"compound_id": 3201382, "pref_name": "N-METHYLSEROTONIN", "inchikey": "ASUSBMNYRHGZIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3", "smiles": "CNCCc1c[nH]c2ccc(O)cc12"}, {"compound_id": 3231159, "pref_name": "1,3-DIMETHYLBUTYL 2-(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "ZBLQQEZPADHJIF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18Cl2O3/c1-9(2)6-10(3)19-14(17)8-18-13-5-4-11(15)7-12(13)16/h4-5,7,9-10H,6,8H2,1-3H3", "smiles": "O=C(OC(C)CC(C)C)COC1=CC=C(Cl)C=C1Cl"}, {"compound_id": 3195432, "pref_name": "4-OXO-4-(PHENYLAMINO)-2-BUTENOIC ACID", "inchikey": "WHZLCOICKHIPRL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)", "smiles": "O=C(Nc1ccccc1)C=CC(O)=O"}, {"compound_id": 2128021, "pref_name": "REMDESIVIR", "inchikey": "RWWYLEGWBNMMLJ-YSOARWBDSA-N", "inchi": "InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1", "smiles": "CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1"}, {"compound_id": 3244255, "pref_name": "DATELLIPTIUM CHLORIDE", "inchikey": "NGOHTJBYABHJKF-UHFFFAOYSA-O", "inchi": "InChI=1S/C23H27N3O/c1-5-25(6-2)11-12-26-10-9-18-16(4)23-22(15(3)20(18)14-26)19-13-17(27)7-8-21(19)24-23/h7-10,13-14,27H,5-6,11-12H2,1-4H3/p+1", "smiles": "[Cl-].CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1;[Cl-]|[Pt++](|[Cl-])(|[Cl-])|[Cl-].[H+].CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1"}, {"compound_id": 3222643, "pref_name": "BENZENESULFONIC ACID, 3-(5-AMINO-3-METHYL-1H-PYRAZOL-1-YL)-4-CHLORO-", "inchikey": "LVSMGNXVKQOJGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClN3O3S/c1-6-4-10(12)14(13-6)9-5-7(18(15,16)17)2-3-8(9)11/h2-5H,12H2,1H3,(H,15,16,17)", "smiles": "Cc1nn(c(N)c1)c1c(Cl)ccc(c1)S(=O)(=O)O"}, {"compound_id": 3452627, "pref_name": "N'-((4-BROMOPHENYL)METHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "YPYYKSKCEUXLMA-FZSIALSZSA-N", "inchi": "InChI=1S/C11H6BrF3N4OS/c12-7-3-1-6(2-4-7)5-16-18-10(20)8-9(11(13,14)15)17-19-21-8/h1-5H,(H,18,20)/b16-5+", "smiles": "FC(F)(F)c1nnsc1C(=O)N\\N=C\\c2ccc(Br)cc2"}, {"compound_id": 3200228, "pref_name": "BENZENESULFONAMIDE, N-(2-HYDROXYETHYL)-2-METHYL-5-NITRO-", "inchikey": "PPOLVIMYSMIWCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O5S/c1-7-2-3-8(11(13)14)6-9(7)17(15,16)10-4-5-12/h2-3,6,10,12H,4-5H2,1H3", "smiles": "Cc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)NCCO"}, {"compound_id": 2323952, "pref_name": "FOSFOMYCIN SODIUM", "inchikey": "JHXHBFDOOUMZSP-LJUKVTEVSA-M", "inchi": "InChI=1S/C3H7O4P.Na/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);/q;+1/p-1/t2-,3+;/m0./s1", "smiles": "C[C@@H]1O[C@@H]1P(=O)([O-])O.[Na+]"}, {"compound_id": 3218356, "pref_name": "2-(1H-PYRROL-1-YL)PYRIDINE", "inchikey": "AWOGYKQLZGNICG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2/c1-2-6-10-9(5-1)11-7-3-4-8-11/h1-8H", "smiles": "c1cn(cc1)c1ncccc1"}, {"compound_id": 3429539, "pref_name": "5-METHOXYISATIN", "inchikey": "DMHGXMPXHPOXBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO3/c1-13-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)", "smiles": "COc1ccc2NC(=O)C(=O)c2c1"}, {"compound_id": 3212979, "pref_name": "2-(DIETHYLAMINO)ETHYLSTEARATE", "inchikey": "QZJDYFVPLXBWTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H49NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)27-23-22-25(5-2)6-3/h4-23H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCN(CC)CC"}, {"compound_id": 3444752, "pref_name": "(13AS)-TERT-BUTYL 7-ETHYNYL-9-OXO-11,12,13,13A-TETRAHYDRO-9H-BENZO[E]IMIDAZO[5,1-C]PYRROLO[1,2-A][1,4]DIAZEPINE-1-CARBOXYLATE", "inchikey": "KNZNHUNBVIKNJP-INIZCTEOSA-N", "inchi": "InChI=1S/C21H21N3O3/c1-5-13-8-9-15-14(11-13)19(25)23-10-6-7-16(23)18-17(22-12-24(15)18)20(26)27-21(2,3)4/h1,8-9,11-12,16H,6-7,10H2,2-4H3/t16-/m0/s1", "smiles": "CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(ccc24)C#C"}, {"compound_id": 3239136, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-PENTADECAOXAHENHEXACONTAN-1-OL", "inchikey": "GQKLMSVBMYUPQC-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3434411, "pref_name": "CARABRYL N-BUTYRATE", "inchikey": "ZAEXJCQGVCMFSG-ATZJNILASA-N", "inchi": "InChI=1S/C19H28O4/c1-5-6-17(20)22-11(2)7-8-14-15-9-13-12(3)18(21)23-16(13)10-19(14,15)4/h11,13-16H,3,5-10H2,1-2,4H3/t11?,13-,14?,15+,16-,19-/m1/s1", "smiles": "CCCC(=O)OC(C)CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C"}, {"compound_id": 3237360, "pref_name": "HYDROXYVALERENIC ACID", "inchikey": "XJNQXTISSHEQKD-UNXUOHHUSA-N", "inchi": "InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12-,14+/m1/s1", "smiles": "C[C@@H]1CC[C@@H](/C=C(C)/C(=O)O)C2=C(C)C[C@@H](O)[C@H]12"}, {"compound_id": 3204025, "pref_name": "D-FRUCTOSE 1,6-BIS(DIHYDROGEN PHOSPHATE)", "inchikey": "RNBGYGVWRKECFJ-ARQDHWQXSA-N", "inchi": "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)", "smiles": "O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O"}, {"compound_id": 3240691, "pref_name": "1,1'-[(PHENYLMETHYLENE)BIS[(2-ETHOXY-4,1-PHENYLENE)AZO]]BIS(2-NAPHTHOL)", "inchikey": "UREMJLRMOYIAQO-UHFFFAOYSA-N", "inchi": "InChI=1/C43H36N4O4/c1-3-50-39-26-31(18-22-35(39)44-46-42-33-16-10-8-12-28(33)20-24-37(42)48)41(30-14-6-5-7-15-30)32-19-23-36(40(27-32)51-4-2)45-47-43-34-17-11-9-13-29(34)21-25-38(43)49/h5-27,41,48-49H,3-4H2,1-2H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=CC=C(C=C3OCC)C(C=4C=CC=CC4)C5=CC=C(N=NC6=C(O)C=CC=7C=CC=CC76)C(OCC)=C5"}, {"compound_id": 3262075, "pref_name": "TOLPADOL", "inchikey": "XOCZGIFMFBFPGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N4O2/c1-19-7-3-5-9-23(19)27(33)31-25(21-11-15-29-16-12-21)26(22-13-17-30-18-14-22)32-28(34)24-10-6-4-8-20(24)2/h3-18,25-26H,1-2H3,(H,31,33)(H,32,34)", "smiles": "Cc1ccccc1C(=O)NC(C(NC(=O)c2ccccc2C)c3ccncc3)c4ccncc4"}, {"compound_id": 3443466, "pref_name": "(2-AMINOBENZO[B]THIOPHEN-3-YL)(4-CHLOROPHENYL)METHANONE", "inchikey": "ZNMFSNHCDLCVNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h1-8H,17H2", "smiles": "Nc1sc2ccccc2c1C(=O)c3ccc(Cl)cc3"}, {"compound_id": 3259626, "pref_name": "DISULFIDE, METHYL PHENYL", "inchikey": "LMSQHVXHZCNJEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "CSSc1ccccc1"}, {"compound_id": 3448465, "pref_name": "(Z)-PHENYL(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "PKPQFXXHANUDRR-QOMWVZHYSA-N", "inchi": "InChI=1S/C21H17F3N2O2/c1-27-26-20(15-7-3-2-4-8-15)18-10-6-5-9-16(18)14-28-19-12-11-17(13-25-19)21(22,23)24/h2-13H,14H2,1H3/b26-20-", "smiles": "CO\\N=C(\\c1ccccc1)/c2ccccc2COc3ccc(cn3)C(F)(F)F"}, {"compound_id": 3207916, "pref_name": "3-(2-CARBOXYETHYL)BENZOTHIAZOLIUM BROMIDE", "inchikey": "VWUPNRBJTZOTOB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO2S.BrH/c12-10(13)5-6-11-7-14-9-4-2-1-3-8(9)11;/h1-4,7H,5-6H2;1H", "smiles": "[Br-].O=C(O)CC[N+]1=CSC=2C=CC=CC21"}, {"compound_id": 3442438, "pref_name": "L-LYSINE-2,4-DICHLOROPHENOXYACETIC ACID", "inchikey": "FCYZQCWMUWZWEC-NSHDSACASA-N", "inchi": "InChI=1S/C14H18Cl2N2O4/c15-9-4-5-12(10(16)7-9)22-8-13(19)18-6-2-1-3-11(17)14(20)21/h4-5,7,11H,1-3,6,8,17H2,(H,18,19)(H,20,21)/t11-/m0/s1", "smiles": "N[C@@H](CCCCNC(=O)COc1ccc(Cl)cc1Cl)C(=O)O"}, {"compound_id": 3253757, "pref_name": "TILNOPROFEN ARBAMEL", "inchikey": "ZAKRMJAETCUYKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O4/c1-12-5-6-15-10-16-9-14(7-8-17(16)26-19(15)21-12)13(2)20(24)25-11-18(23)22(3)4/h5-9,13H,10-11H2,1-4H3", "smiles": "CC(C(=O)OCC(=O)N(C)C)c1ccc2Oc3nc(C)ccc3Cc2c1"}, {"compound_id": 3211809, "pref_name": "12-OXO-N-PHENYL-12H-PHTHALOPERINE-4-SULPHONAMIDE", "inchikey": "KXPFOFOHPNXZCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H15N3O3S/c28-24-17-10-5-4-9-16(17)23-25-19-13-14-21(18-11-6-12-20(22(18)19)27(23)24)31(29,30)26-15-7-2-1-3-8-15/h1-14,26H", "smiles": "O=C1n2c(nc3c4c2cccc4c(cc3)S(=O)(=O)Nc2ccccc2)c2ccccc12"}, {"compound_id": 3451295, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(4-FLUOROPHENYL)ACETAMIDE", "inchikey": "OXQMQRSYLXTBDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40FN7O/c1-20-13-21(2)17-38(16-20)30-35-29(36-31(37-30)39-18-22(3)14-23(4)19-39)24-5-9-26(10-6-24)33-15-28(40)34-27-11-7-25(32)8-12-27/h5-12,20-23,33H,13-19H2,1-4H3,(H,34,40)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4ccc(F)cc4)cc3)N5CC(C)CC(C)C5"}, {"compound_id": 2324494, "pref_name": "DARIGABAT", "inchikey": "PTTQXDBPTFOCMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21FN4O3S/c1-4-27-13-24-21-18(12-25-26-22(21)27)14-6-9-19(23)17(10-14)16-8-7-15(11-20(16)30-3)31(28,29)5-2/h6-13H,4-5H2,1-3H3", "smiles": "CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21"}, {"compound_id": 3214499, "pref_name": "2-((4-((2-CYANO-3-NITROPHENYL)AZO)PHENYL)(2-CYANOETHYL)AMINO)ETHYLACETATE", "inchikey": "UKDMYBSNSXIHND-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N6O4/c1-15(27)30-12-11-25(10-2-9-21)18-5-3-17(4-6-18)23-24-20-8-7-19(26(28)29)13-16(20)14-22/h3-8,13H,2,10-12H2,1H3", "smiles": "CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N"}, {"compound_id": 3426946, "pref_name": "4,2',4',6'-TETRAMETHOXYCHALCONE", "inchikey": "JQNMAEHFTQBROH-JXMROGBWSA-N", "inchi": "InChI=1S/C19H20O5/c1-21-14-8-5-13(6-9-14)7-10-16(20)19-17(23-3)11-15(22-2)12-18(19)24-4/h5-12H,1-4H3/b10-7+", "smiles": "COc1ccc(\\C=C\\C(=O)c2c(OC)cc(OC)cc2OC)cc1"}, {"compound_id": 3240105, "pref_name": "4-ANILINOPIPERIDINE", "inchikey": "LKRMTUUCKBQGFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11/h1-5,11-13H,6-9H2", "smiles": "C1CC(CCN1)Nc1ccccc1"}, {"compound_id": 3452113, "pref_name": "4-(HEPTYLOXY)PHENYL 1-BENZYL-3-(4-METHYLPHENYL)-1HPYRAZOLE-5-CARBOXYLATE", "inchikey": "HRAAYPKZLKBEGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H34N2O3/c1-3-4-5-6-10-21-35-27-17-19-28(20-18-27)36-31(34)30-22-29(26-15-13-24(2)14-16-26)32-33(30)23-25-11-8-7-9-12-25/h7-9,11-20,22H,3-6,10,21,23H2,1-2H3", "smiles": "CCCCCCCOc1ccc(OC(=O)c2cc(nn2Cc3ccccc3)c4ccc(C)cc4)cc1"}, {"compound_id": 3434893, "pref_name": "N-(2-DECENOYL)PIPERIDINE", "inchikey": "QBDDXKUFMFRNPR-FMIVXFBMSA-N", "inchi": "InChI=1S/C15H27NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h9,12H,2-8,10-11,13-14H2,1H3/b12-9+", "smiles": "CCCCCCC\\C=C\\C(=O)N1CCCCC1"}, {"compound_id": 3200849, "pref_name": "3,6,4P-TRIHYDROXYFLAVONE", "inchikey": "QUPHEKFURGDWME-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-7-10(17)5-6-12(11)20-15/h1-7,16-17,19H", "smiles": "c1cc(ccc1c1c(c(=O)c2cc(ccc2o1)O)O)O"}, {"compound_id": 3217381, "pref_name": "4-ETHYL-2,5-DIMETHYLOXAZOLE", "inchikey": "YZZBROGKUWYQOL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NO/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3", "smiles": "N1=C(OC(=C1CC)C)C"}, {"compound_id": 3199644, "pref_name": "DIPENTYL TARTRATE", "inchikey": "CHNUEARJLWZWOD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O6/c1-3-5-7-9-19-13(17)11(15)12(16)14(18)20-10-8-6-4-2/h11-12,15-16H,3-10H2,1-2H3", "smiles": "O=C(OCCCCC)C(O)C(O)C(=O)OCCCCC"}, {"compound_id": 3453871, "pref_name": "(S)-(-)-PEFURAZOATE", "inchikey": "WBTYBAGIHOISOQ-INIZCTEOSA-N", "inchi": "InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3/t16-/m0/s1", "smiles": "CC[C@H](N(Cc1occc1)C(=O)n2ccnc2)C(=O)OCCCC=C"}, {"compound_id": 3452224, "pref_name": "2-AMINO-4-(4-BROMOPHENYL)-9-METHYL-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "ATJLSBBCNIGCKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14BrN3O/c1-11-2-3-13-6-9-15-17(12-4-7-14(21)8-5-12)16(10-22)20(23)25-19(15)18(13)24-11/h2-9,17H,23H2,1H3", "smiles": "Cc1ccc2ccc3C(C(=C(N)Oc3c2n1)C#N)c4ccc(Br)cc4"}, {"compound_id": 3239013, "pref_name": "CARBOXYGLUTAMIC ACID", "inchikey": "UHBYWPGGCSDKFX-VKHMYHEASA-N", "inchi": "InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1", "smiles": "N[C@@H](CC(C(=O)O)C(=O)O)C(=O)O"}, {"compound_id": 3254020, "pref_name": "4-PHENYLBUTAN-2-OL", "inchikey": "GDWRKZLROIFUML-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3", "smiles": "OC(C)CCC=1C=CC=CC1"}, {"compound_id": 3239651, "pref_name": "(E)-TETRADEC-12-EN-9-YNOL", "inchikey": "BSIFYCYOKFFUMK-NSCUHMNNSA-N", "inchi": "InChI=1/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-3,15H,4,7-14H2,1H3", "smiles": "OCCCCCCCCC#CCC=CC"}, {"compound_id": 3196130, "pref_name": "3,3-DIMETHYL-1-(1H-1,2,4-TRIAZOL-1-YL)BUTAN-2-ONE", "inchikey": "FMWWRALTYIWZEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3O/c1-8(2,3)7(12)4-11-6-9-5-10-11/h5-6H,4H2,1-3H3", "smiles": "CC(C)(C)C(=O)Cn1cncn1"}, {"compound_id": 3235084, "pref_name": "BENZYL P-TOLYL ETHER", "inchikey": "CHBXCQHBCCLICW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3", "smiles": "Cc1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3435402, "pref_name": "N-TERT-BUTYL-4-METHYL-N'-(4-METHYLBENZOYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "XQLGSPZFXCBQCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O2S/c1-10-6-8-12(9-7-10)14(21)18-20(16(3,4)5)15(22)13-11(2)17-19-23-13/h6-9H,1-5H3,(H,18,21)", "smiles": "Cc1ccc(cc1)C(=O)NN(C(=O)c2snnc2C)C(C)(C)C"}, {"compound_id": 3257390, "pref_name": "4-NONENAL, (E)-", "inchikey": "QPULDJYQYDGZEI-AATRIKPKSA-N", "inchi": "InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3/b6-5+", "smiles": "CCCCC=CCCC=O"}, {"compound_id": 3256915, "pref_name": "DIPOTASSIUM 2,3-DIHYDRO-3-OXO-2-[(4-SULPHONATOPHENYL)METHYLENE]BENZO[B]THIOPHENE-6-SULPHONATE", "inchikey": "AKEVPEHQJIEXSL-UHFFFAOYSA-L", "inchi": "InChI=1/C15H10O7S3.2K/c16-15-12-6-5-11(25(20,21)22)8-13(12)23-14(15)7-9-1-3-10(4-2-9)24(17,18)19;;/h1-8H,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2", 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"O\\N=C(\\COC1=C(Oc2ccccc2C1=O)c3ccccc3)/c4ccc(F)cc4"}, {"compound_id": 3220194, "pref_name": "1,2,3-PROPANETRICARBOXYLIC ACID, 2-(ACETYLOXY)-, 1,2,3-TRIS(2-ETHYLHEXYL) ESTER", "inchikey": "FRDNONBEXWDRDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H58O8/c1-8-14-17-26(11-4)22-37-29(34)20-32(40-25(7)33,31(36)39-24-28(13-6)19-16-10-3)21-30(35)38-23-27(12-5)18-15-9-2/h26-28H,8-24H2,1-7H3", "smiles": "CCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)(OC(C)=O)C(=O)OCC(CC)CCCC"}, {"compound_id": 2125139, "pref_name": "REPAGLINIDE", "inchikey": "FAEKWTJYAYMJKF-QHCPKHFHSA-N", "inchi": "InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1", "smiles": "CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O"}, {"compound_id": 3215851, "pref_name": "ISOAMYL NITRATE", "inchikey": "NTHGIYFSMNNHSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO3/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3", "smiles": "CC(C)CCO[N+](=O)[O-]"}, {"compound_id": 3212826, "pref_name": "N-(2-HYDROXYPROPYL)BENZENESULPHONAMIDE", "inchikey": "DHRXPBUFQGUINE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO3S/c1-8(11)7-10-14(12,13)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3", "smiles": "O=S(=O)(NCC(O)C)C=1C=CC=CC1"}, {"compound_id": 3428684, "pref_name": "9-CHLORO-2-(2-DIMETHYLAMINO-ETHYL)-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "XKTKDBNRUFHZHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN2O2/c1-22(2)8-9-23-19(24)16-5-3-4-12-10-13-11-14(21)6-7-15(13)18(17(12)16)20(23)25/h3-7,10-11H,8-9H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4cc(Cl)ccc4c(C1=O)c23"}, {"compound_id": 3214301, "pref_name": "MEGASTIGMATRIENONE 3", "inchikey": "CBQXHTWJSZXYSK-VZVVJSHISA-N", "inchi": "InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5-,12-7-", "smiles": "CC1(C)CC(=O)C=C(C)C1=CC=CC"}, {"compound_id": 2319678, "pref_name": "ZOTATIFIN", "inchikey": "QYCXWOACFWMQFO-WZWZCULESA-N", "inchi": 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"Oc1ccc2CCCN3CCCc1c23"}, {"compound_id": 3440365, "pref_name": "(E)-2,6-DIFLUORO-N-(4-((PENTYLOXYIMINO)METHYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "GDJKYBMDCXIFHA-YDZHTSKRSA-N", "inchi": "InChI=1S/C20H21F2N3O3/c1-2-3-4-12-28-23-13-14-8-10-15(11-9-14)24-20(27)25-19(26)18-16(21)6-5-7-17(18)22/h5-11,13H,2-4,12H2,1H3,(H2,24,25,26,27)/b23-13+", "smiles": "CCCCCO\\N=C\\c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3439788, "pref_name": "N'-(4-NITROBENZYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "KYVYBNDZQRKJLC-OVCLIPMQSA-N", "inchi": "InChI=1S/C14H15N5O4/c1-10-2-7-14(21)18(17-10)9-13(20)16-15-8-11-3-5-12(6-4-11)19(22)23/h3-6,8H,2,7,9H2,1H3,(H,16,20)/b15-8+", "smiles": "CC1=NN(CC(=O)N\\N=C\\c2ccc(cc2)[N+](=O)[O-])C(=O)CC1"}, {"compound_id": 3427638, "pref_name": "{1-[(S)-4-(BENZENESULFONYL-METHYL-AMINO)-3-PHENYL-BUTYL]-PIPERIDIN-4-YL}-PROPYL-CARBAMIC ACID 2-METHYL-BENZYL ESTER ", "inchikey": "PXJAMMLQVVLTIL-SSEXGKCCSA-N", "inchi": "InChI=1S/C34H45N3O4S/c1-4-22-37(34(38)41-27-31-16-12-11-13-28(31)2)32-20-24-36(25-21-32)23-19-30(29-14-7-5-8-15-29)26-35(3)42(39,40)33-17-9-6-10-18-33/h5-18,30,32H,4,19-27H2,1-3H3/t30-/m1/s1", "smiles": "CCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OCc4ccccc4C"}, {"compound_id": 3460174, "pref_name": "(2Z,4Z)-N-(2-CHLOROPHENYL)-8-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "ZJJSAWDHFNEYNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN4S/c1-11-6-7-15-12(8-11)9-13-10-20-23-18(24-17(13)21-15)22-16-5-3-2-4-14(16)19/h2-10H,1H3,(H,22,23)", "smiles": "Cc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4ccccc4Cl"}, {"compound_id": 3430416, "pref_name": "BERBAMINE", "inchikey": "DFOCUWZXJBAUSQ-URLMMPGGSA-N", "inchi": "InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1", "smiles": "COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4"}, {"compound_id": 3448011, "pref_name": "N-(4-BROMOPHENETHYL)-2,2-DICHLORO-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "RIDBZEQVJVKESF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18BrCl2NO/c1-3-14(10(2)15(14,17)18)13(20)19-9-8-11-4-6-12(16)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2ccc(Br)cc2"}, {"compound_id": 2320314, "pref_name": "FOSNETUPITANT CHLORIDE HYDROCHLORIDE", "inchikey": "LBTQUZNIWCWBNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H35F6N4O5P.2ClH/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37;;/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45);2*1H", "smiles": "Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)(O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.[Cl-]"}, {"compound_id": 3232313, "pref_name": "CEFSUMIDE", "inchikey": "OFKRKCHCYWQZLY-XHBSWPGZSA-N", "inchi": "InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1", "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3cccc(c3)NS(=O)(=O)C)N)SC1)C(=O)O"}, {"compound_id": 3239550, "pref_name": "BENZYLACETONE", "inchikey": "AKGGYBADQZYZPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3", "smiles": "CC(=O)CCc1ccccc1"}, {"compound_id": 3204599, "pref_name": "ETHANOL, 2,2'-[(4-NITROSOPHENYL)IMINO]BIS-", "inchikey": "RLEHYCNEHWSDLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O3/c13-7-5-12(6-8-14)10-3-1-9(11-15)2-4-10/h1-4,13-14H,5-8H2", "smiles": "OCCN(CCO)c1ccc(cc1)N=O"}, {"compound_id": 3427772, "pref_name": "2,5-BIS-AZIRIDIN-1-YL-3,6-DIMETHOXY-[1,4]BENZOQUINONE ", "inchikey": "UUOKSBAJESAYIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O4/c1-17-11-7(13-3-4-13)10(16)12(18-2)8(9(11)15)14-5-6-14/h3-6H2,1-2H3", "smiles": "COC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)OC"}, {"compound_id": 3432494, "pref_name": "AJUGAMARIN H1", "inchikey": "YUTIPMUBYJJHKA-LZLNCZMXSA-N", "inchi": "InChI=1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h10,14,19,21,25-27,29H,9,11-13,15-18H2,1-8H3/b20-10+/t19-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3(COC(=O)C)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(=O)\\C(=C\\C)\\C)C4=CC(=O)OC4)[C@@H]13)OC(=O)C"}, {"compound_id": 3459841, "pref_name": "CIS-4-(4-(METHYLSULFONYL)PHENYL)-3-PHENOXY-1-PHENYLAZETIDIN-2-ONE", "inchikey": "OBYCOCIOYZNVCP-RTWAWAEBSA-N", "inchi": "InChI=1S/C22H19NO4S/c1-28(25,26)19-14-12-16(13-15-19)20-21(27-18-10-6-3-7-11-18)22(24)23(20)17-8-4-2-5-9-17/h2-15,20-21H,1H3/t20-,21+/m1/s1", "smiles": "CS(=O)(=O)c1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2c4ccccc4"}, {"compound_id": 3248004, "pref_name": "2,4-DIMETHYL-6-PHENYL-1,3-DIOXANE", "inchikey": "UHICLWNLEIHLGS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-9-8-12(14-10(2)13-9)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3", "smiles": "O1C(OC(C)CC1C=2C=CC=CC2)C"}, {"compound_id": 3226912, "pref_name": "ISOCHONDRODENDRINE", "inchikey": "XIOGHHPVBVXQIV-VSGBNLITSA-N", "inchi": "InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1", "smiles": "COc1cc2c3[C@@H](Cc4ccc(Oc5c(O)c(OC)cc6c5[C@@H](Cc5ccc(Oc3c1O)cc5)N(C)CC6)cc4)N(C)CC2"}, {"compound_id": 3196005, "pref_name": "METHYL STEARATE", "inchikey": "HPEUJPJOZXNMSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3227194, "pref_name": "4-CHLORO-2-FLUOROTOLUENE", "inchikey": "MKFCYQTVSDCXAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6ClF/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3", "smiles": "FC1=CC(Cl)=CC=C1C"}, {"compound_id": 3254974, "pref_name": "(R)-6-METHOXY-A-METHYLNAPHTHALENE-1-ACETIC ACID", "inchikey": "XQMPFCWHEKIBNV-SECBINFHSA-N", "inchi": "InChI=1/C14H14O3/c1-9(14(15)16)12-5-3-4-10-8-11(17-2)6-7-13(10)12/h3-9H,1-2H3,(H,15,16)", "smiles": "O=C(O)C(C1=CC=CC2=CC(OC)=CC=C21)C"}, {"compound_id": 3460199, "pref_name": "3,4-DIPHENYLISOTHIOCHROMENO[3,4-E][1,2]OXAZINE", "inchikey": "CKNPYLWQNAQKCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15NOS/c1-3-9-16(10-4-1)20-21(17-11-5-2-6-12-17)24-25-22-19-14-8-7-13-18(19)15-26-23(20)22/h1-15H", "smiles": "O1N=C(C(=C2SC=C3C=CC=CC3=C12)c4ccccc4)c5ccccc5"}, {"compound_id": 3448360, "pref_name": "BUTYL FORMATE", "inchikey": "NMJJFJNHVMGPGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3", "smiles": "CCCCOC=O"}, {"compound_id": 3251291, "pref_name": "ETHYL METHYLPHENYLGLYCIDATE", "inchikey": "LQKRYVGRPXFFAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3", "smiles": "CCOC(=O)C1OC1(C)c1ccccc1"}, {"compound_id": 3246557, "pref_name": "C.I. ACID ORANGE 137", "inchikey": "CWEKGCILYDRKNV-KPOOZVEVSA-L", "inchi": "InChI=1S/C22H18N4O9S2/c1-2-35-22(28)20-19(21(27)26(25-20)13-7-9-14(10-8-13)36(29,30)31)24-23-17-11-12-18(37(32,33)34)16-6-4-3-5-15(16)17/h3-12,19H,2H2,1H3,(H,29,30,31)(H,32,33,34)/b24-23+/t19-/m0/s1", "smiles": "[Na+].[Na+].CCOC(=O)C1=NN(C(=O)C1N=Nc1ccc(c2ccccc12)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-]"}, {"compound_id": 3122960, "pref_name": "ADAGRASIB", "inchikey": "PEMUGDMSUDYLHU-ZEQRLZLVSA-N", "inchi": "InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1", "smiles": "C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N"}, {"compound_id": 3227941, "pref_name": "2-TRIDECENAL", "inchikey": "VMUNAKQXJLHODT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3", "smiles": "CCCCCCCCCCC=CC=O"}, {"compound_id": 3216592, "pref_name": "2-BROMO-6-CHLOROTOLUENE", "inchikey": "DMARBQGIQKLIPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrCl/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3", "smiles": "Cc1c(Br)cccc1Cl"}, {"compound_id": 3456913, "pref_name": "(E)-(2-((3-CHLOROPHENOXY)METHYL)PHENYL)(1,3,4-OXADIAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "IFAWGYPHGMLYCK-LTGZKZEYSA-N", "inchi": "InChI=1S/C17H14ClN3O3/c1-22-21-16(17-20-19-11-24-17)15-8-3-2-5-12(15)10-23-14-7-4-6-13(18)9-14/h2-9,11H,10H2,1H3/b21-16+", "smiles": "CO\\N=C(\\c1ocnn1)/c2ccccc2COc3cccc(Cl)c3"}, {"compound_id": 3211356, "pref_name": "5-QUINOLINESULFONIC ACID, 8-HYDROXY-", "inchikey": "LGDFHDKSYGVKDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO4S/c11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7/h1-5,11H,(H,12,13,14)", "smiles": "Oc1ccc(c2cccnc12)[S](O)(=O)=O"}, {"compound_id": 3242398, "pref_name": "[DMADDA5]MC\u2010FR", "inchikey": "QOQCTPNZCVODIX-DXENUKDNSA-N", "inchi": "InChI=1S/C51H70N10O12/c1-28(25-29(2)40(62)27-35-17-12-9-13-18-35)20-21-36-30(3)43(64)58-38(49(70)71)22-23-41(63)61(7)33(6)46(67)55-32(5)45(66)59-39(26-34-15-10-8-11-16-34)48(69)60-42(50(72)73)31(4)44(65)57-37(47(68)56-36)19-14-24-54-51(52)53/h8-13,15-18,20-21,25,29-32,36-40,42,62H,6,14,19,22-24,26-27H2,1-5,7H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b21-20+,28-25+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,42+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@@H](O)Cc1ccccc1"}, {"compound_id": 3454821, "pref_name": "6-FLUORO-1,1-DIMETHYL-7-NITRO-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "VIXJOMZLGHWFSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14FNO2/c1-12(2)5-3-4-8-6-10(13)11(14(15)16)7-9(8)12/h6-7H,3-5H2,1-2H3", "smiles": "CC1(C)CCCc2cc(F)c(cc12)[N+](=O)[O-]"}, {"compound_id": 3430831, "pref_name": "(6AR,11AS,11BR)-9-((S)-1-((2S,3R,5S)-3-HYDROXY-5-METHYLPIPERIDIN-2-YL)ETHYL)-10,11B-DIMETHYL-5,6,6A,11,11A,11B-HEXAHYDRO-1H-BENZO[A]FLUOREN-3(2H)-ONE", "inchikey": "GFRJPKVBDAZVCX-VFBCGHEZSA-N", "inchi": "InChI=1S/C27H37NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h7-8,12,15,17,22,24-26,28,30H,5-6,9-11,13-14H2,1-4H3/t15-,17-,22-,24-,25+,26-,27-/m0/s1", "smiles": "C[C@H]([C@@H]1NC[C@@H](C)C[C@H]1O)c2ccc3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4Cc3c2C"}, {"compound_id": 3218708, "pref_name": "4'-ISOPROPYL-2 , 3 , 4 , 5-TETRACHLOROBIPHENYL", "inchikey": "SFQGQDSXRVMBSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl4/c1-8(2)9-3-5-10(6-4-9)11-7-12(16)14(18)15(19)13(11)17/h3-8H,1-2H3", "smiles": "CC(C)c1ccc(cc1)c2cc(Cl)c(Cl)c(Cl)c2Cl"}, {"compound_id": 3229566, "pref_name": "5-BROMO-O-TOLUIDINE", "inchikey": "RXQNKKRGJJRMKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8BrN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3", "smiles": "Cc1ccc(Br)cc1N"}, {"compound_id": 3453328, "pref_name": "1-(3,5-DICHLOROPHENYL)-3-ETHOXYTHIOUREA", "inchikey": "IIUKFDMNZHFIOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2OS/c1-2-14-13-9(15)12-8-4-6(10)3-7(11)5-8/h3-5H,2H2,1H3,(H2,12,13,15)", "smiles": "CCONC(=S)Nc1cc(Cl)cc(Cl)c1"}, {"compound_id": 3250898, "pref_name": "5-CHLORO-2,2-DIMETHYL-N-(8-METHYL-8-OXIDO-8-AZONIABICYCLO[3.2.1]OCTAN-3-YL)-3H-1-BENZOFURAN-7-CARBOXAMIDE", "inchikey": "YVVPNZDUNJQAQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25ClN2O3/c1-19(2)10-11-6-12(20)7-16(17(11)25-19)18(23)21-13-8-14-4-5-15(9-13)22(14,3)24/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)", "smiles": "CC1(C)Cc2cc(cc(c2O1)C(=NC1CC2CCC(C1)N2(=O)C)O)Cl"}, {"compound_id": 3432834, "pref_name": "(E)-1-(4-BROMOPHENYL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "FTECEXAWFUIWJG-NYYWCZLTSA-N", "inchi": "InChI=1S/C16H13BrO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(Br)cc2)cc1"}, {"compound_id": 3248285, "pref_name": "1,6-DIIODOPERFLUOROHEXANE", "inchikey": "JOQDDLBOAIKFQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12I2/c7-1(8,3(11,12)5(15,16)19)2(9,10)4(13,14)6(17,18)20", "smiles": "FC(I)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I"}, {"compound_id": 3257932, "pref_name": "1-(1,3-DIMETHYL-3-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE", "inchikey": "BMFCEYAPYSRQSY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-4-6-11(13)12(3)8-5-7-10(2)9-12/h4,6-7H,5,8-9H2,1-3H3", "smiles": "O=C(C=CC)C1(C)CC(=CCC1)C"}, {"compound_id": 3195612, "pref_name": "7-[[4-AMINO-2-[[5-CHLORO-6-METHYL-2-(METHYLSULPHONYL)-4-PYRIMIDINYL]AMINO]-5-SULPHOPHENYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONATE ACID, SODIUM SALT", "inchikey": "RSHGNEIRTFWJBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN6O14S5/c1-9-20(23)21(27-22(25-9)44(2,30)31)26-15-7-14(24)19(48(41,42)43)8-16(15)29-28-10-3-12-13(17(4-10)46(35,36)37)5-11(45(32,33)34)6-18(12)47(38,39)40/h3-8H,24H2,1-2H3,(H,25,26,27)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)", "smiles": "[Na+].[Na+].[Na+].[Na+].Cc1nc(nc(Nc2cc(N)c(cc2N=Nc3cc4c(cc(cc4[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c1Cl)[S](C)(=O)=O"}, {"compound_id": 3448757, "pref_name": "4-(2,6-DICHLOROPHENYL)-N-(4-(METHYLSULFINYL)PHENYL)THIAZOL-2-AMINE", "inchikey": "NWBZDWKEXDCCHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2OS2/c1-23(21)11-7-5-10(6-8-11)19-16-20-14(9-22-16)15-12(17)3-2-4-13(15)18/h2-9H,1H3,(H,19,20)", "smiles": "C[S+]([O-])c1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3442181, "pref_name": "2-(4-BROMO-2-FLUOROBENZYL)-8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "JIDAPYSOXVGKRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18BrFN4O4/c1-12-15-5-4-6-17(32-22-25-18(30-2)10-19(26-22)31-3)20(15)21(29)28(27-12)11-13-7-8-14(23)9-16(13)24/h4-10H,11H2,1-3H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(Cc4ccc(Br)cc4F)C(=O)c23)C)n1"}, {"compound_id": 3233788, "pref_name": "NIFLUMIC ACID MET 46 -605", "inchikey": "NIQIIGUVFMIICB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26F3N5O9S/c24-23(25,26)22(40)8-11(30-18-12(20(36)37)2-1-7-28-18)3-5-15(22)41-10-14(19(35)29-9-17(33)34)31-16(32)6-4-13(27)21(38)39/h1-3,5,7-8,13-15,40H,4,6,9-10,27H2,(H,28,30)(H,29,35)(H,31,32)(H,33,34)(H,36,37)(H,38,39)", "smiles": "FC(F)(C1(O)C=C(C=CC1SCC(C(NCC(O)=O)=O)NC(CCC(C(O)=O)N)=O)Nc2ncccc2C(O)=O)F"}, {"compound_id": 3198332, "pref_name": "TETRACOSANOIC ACID ETHYL ESTER", "inchikey": "AKXFYSSXNQQBNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-4-2/h3-25H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC"}, {"compound_id": 3240887, "pref_name": "2-ETHYL-2-(HYDROXYMETHYL)-1,3-PROPANEDIOL", "inchikey": "ZJCCRDAZUWHFQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3", "smiles": "CCC(CO)(CO)CO"}, {"compound_id": 3437834, "pref_name": "1-(4-ETHOXY-3-METHOXYPHENYL)ALLYL 2-(4-CHLOROPHENYL)-3-METHYLBUTANOATE", "inchikey": "HYEMTLHOPGZMHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27ClO4/c1-6-19(17-10-13-20(27-7-2)21(14-17)26-5)28-23(25)22(15(3)4)16-8-11-18(24)12-9-16/h6,8-15,19,22H,1,7H2,2-5H3", "smiles": "CCOc1ccc(cc1OC)C(OC(=O)C(C(C)C)c2ccc(Cl)cc2)C=C"}, {"compound_id": 3224939, "pref_name": "4-BROMO-2,6-DIFLUOROBENZOIC ACID", "inchikey": "IRHPJGPQWZEZRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3BrF2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)", "smiles": "OC(=O)c1c(F)cc(Br)cc1F"}, {"compound_id": 3204769, "pref_name": "TETRAHYDRO-N,2-DIMETHYL-2-FURFURYLAMINE", "inchikey": "CWQAYJVEMMQWGM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO/c1-7(6-8-2)4-3-5-9-7/h8H,3-6H2,1-2H3", "smiles": "O1CCCC1(C)CNC"}, {"compound_id": 3255797, "pref_name": "2-ACETYL-5-METHYLTHIAZOLE", "inchikey": "ZGOBPVBSAXXNES-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NOS/c1-4-3-7-6(9-4)5(2)8/h3H,1-2H3", "smiles": "CC1=CN=C(S1)C(=O)C"}, {"compound_id": 3260317, "pref_name": "4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANOL", "inchikey": "OGRXKBUCZFFSTL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3", "smiles": "CN(CCCC(O)C1=CC=CN=C1)N=O"}, {"compound_id": 3235103, "pref_name": "METHYL OCTAHYDRO-5,5-DIMETHYL-1-NAPHTHOATE", "inchikey": "JAIGSNSRLAPFEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-14(2)9-5-7-10-11(13(15)16-3)6-4-8-12(10)14/h11H,4-9H2,1-3H3", "smiles": "COC(=O)C1CCCC2=C1CCCC2(C)C"}, {"compound_id": 3442083, "pref_name": "N'-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYL-N-(2,4,6-TRICHLOROPHENOXYTHIO)BENZOHYDRAZIDE", "inchikey": "XRNVSIDUFMGUMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29Cl3N2O3S/c1-7-19-8-10-20(11-9-19)26(34)32(28(4,5)6)33(27(35)21-13-17(2)12-18(3)14-21)37-36-25-23(30)15-22(29)16-24(25)31/h8-16H,7H2,1-6H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2c(Cl)cc(Cl)cc2Cl)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 2124064, "pref_name": "FROVATRIPTAN SUCCINATE", "inchikey": "CUETXFMONOSVJA-KLQYNRQASA-N", "inchi": "InChI=1S/C14H17N3O.C4H6O4.H2O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13;5-3(6)1-2-4(7)8;/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18);1-2H2,(H,5,6)(H,7,8);1H2/t9-;;/m1../s1", "smiles": "CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O"}, {"compound_id": 3255659, "pref_name": "CARBOPHENOTHION", "inchikey": "VEDTXTNSFWUXGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3", "smiles": "CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl"}, {"compound_id": 3254835, "pref_name": "3-(HEXYLOXY)PROPYLAMINE", "inchikey": "NWGJTXNNXLHFSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21NO/c1-2-3-4-5-8-11-9-6-7-10/h2-10H2,1H3", "smiles": "CCCCCCOCCCN"}, {"compound_id": 3436724, "pref_name": "4-(4-FLUOROPHENYL)-2-(N-ETHOXYPHTHALIMIDO AMINO)-7,7-DIPHENYLIMIDAZO[2',1':2,3][1,3]THIAZOLO[4,5-D]PYRIMIDIN-8(7H)-ONE", "inchikey": "PBMNVTDOOROMJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H23FN6O4S/c36-24-17-15-21(16-18-24)27-28-29(39-33(38-27)37-19-20-46-42-30(43)25-13-7-8-14-26(25)31(42)44)41-32(45)35(40-34(41)47-28,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18H,19-20H2,(H,37,38,39)", "smiles": "Fc1ccc(cc1)c2nc(NCCON3C(=O)c4ccccc4C3=O)nc5N6C(=NC(C6=O)(c7ccccc7)c8ccccc8)Sc25"}, {"compound_id": 3434219, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-4-ETHYL-6-METHOXY-1-METHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "NKJULTQWEKLIEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClN4O3/c1-4-11-7-13(23-3)19(2)15(14(11)20(21)22)18-9-10-5-6-12(16)17-8-10/h5-6,8,11,13,18H,4,7,9H2,1-3H3", "smiles": "CCC1CC(OC)N(C)C(=C1[N+](=O)[O-])NCc2ccc(Cl)nc2"}, {"compound_id": 3199563, "pref_name": "2-METHYLNONADECYL ACRYLATE", "inchikey": "FCAXOVLLASPKFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H44O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(3)21-25-23(24)5-2/h5,22H,2,4,6-21H2,1,3H3", "smiles": "O=C(OCC(C)CCCCCCCCCCCCCCCCC)C=C"}, {"compound_id": 3236576, "pref_name": "PHENOL, 4-CHLORO-2,6-DINITRO-", "inchikey": "KESYALTWUAFAAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H", "smiles": "Oc1c(cc(Cl)cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3229266, "pref_name": "N-(4-BENZAMIDO-2,5-DIMETHOXYPHENYL)-3-OXO-3-PHENYLPROPIONAMIDE", "inchikey": "UTZHFYLQHOUWFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N2O5/c1-30-21-14-19(26-24(29)17-11-7-4-8-12-17)22(31-2)13-18(21)25-23(28)15-20(27)16-9-5-3-6-10-16/h3-14H,15H2,1-2H3,(H,25,28)(H,26,29)", "smiles": "COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CC(=O)c1ccccc1"}, {"compound_id": 3221827, "pref_name": "3-CHLORO-6-HYDRAZINO-PYRIDAZINE", "inchikey": "FXYQRYGWWZKUFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClN4/c5-3-1-2-4(7-6)9-8-3/h1-2H,6H2,(H,7,9)", "smiles": "NNc1ccc(Cl)nn1"}, {"compound_id": 3203950, "pref_name": "1-[2-HYDROXY-1-(HYDROXYMETHYL)-2-(4-NITROPHENYL)ETHYL]-3-ISOPROPYLUREA", "inchikey": "JPSUYHCCZCEGKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N3O5/c1-8(2)14-13(19)15-11(7-17)12(18)9-3-5-10(6-4-9)16(20)21/h3-6,8,11-12,17-18H,7H2,1-2H3,(H2,14,15,19)", "smiles": "O=C(NC(C)C)NC(CO)C(O)C1=CC=C(C=C1)[N+](=O)[O-]"}, {"compound_id": 3218227, "pref_name": "3,4,7-TRIHYDROXYCHOLANOIC ACID", "inchikey": "AIHWGPJJINPTRP-GYNBETSRSA-N", "inchi": "InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18-,19-,21+,22-,23-,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4[C@@H](O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3213407, "pref_name": "5-(3-BROMOPROPYL)-3,8-BIS[(ETHOXYCARBONYL)AMINO]-6-PHENYLPHENANTHRIDINIUM BROMIDE", "inchikey": "FEKABAHLFSPQDM-UHFFFAOYSA-N", "inchi": "InChI=1/C28H28BrN3O4.BrH/c1-3-35-27(33)30-20-11-13-22-23-14-12-21(31-28(34)36-4-2)18-25(23)32(16-8-15-29)26(24(22)17-20)19-9-6-5-7-10-19;/h5-7,9-14,17-18H,3-4,8,15-16H2,1-2H3,(H,30,33);1H", 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"InChI=1S/C14H18ClN3O4/c1-2-22-14(19)17-7-5-11(6-8-17)16-12-4-3-10(15)9-13(12)18(20)21/h3-4,9,11,16H,2,5-8H2,1H3", "smiles": "CCOC(=O)N1CCC(CC1)Nc1c(cc(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 2124759, "pref_name": "NERATINIB MALEATE", "inchikey": "VXZCUHNJXSIJIM-MEBGWEOYSA-N", "inchi": "InChI=1S/C30H29ClN6O3.C4H4O4/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22;5-3(6)1-2-4(7)8/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38);1-2H,(H,5,6)(H,7,8)/b9-7+;2-1-", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3458012, "pref_name": "5-(4-CHLOROPHENYL)-6,7,8,9-TETRAHYDRO-[1,2,3]TRIAZINO[4,5-B]QUINOLIN-4(3H,5H,10H)-ONE", "inchikey": "SGOPJKGVRDVGJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN4O/c17-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)18-15-14(13)16(22)20-21-19-15/h5-8,13H,1-4H2,(H2,18,19,20,22)", "smiles": "Clc1ccc(cc1)C2C3=C(CCCC3)NC4=C2C(=O)NN=N4"}, {"compound_id": 3428497, "pref_name": "(1E,4E)-1,5-BIS-(4-HYDROXY-3-METHOXY-PHENYL)-PENTA-1,4-DIEN-3-ONE ", "inchikey": "ISIMGBQRFXXNON-FCXRPNKRSA-N", "inchi": "InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+", "smiles": "COc1cc(\\C=C\\C(=O)\\C=C\\c2ccc(O)c(OC)c2)ccc1O"}, {"compound_id": 3212009, "pref_name": "1,1'-(PROPYLIDENEBIS(OXY))BIS(3-METHYLBUTANE)", "inchikey": "MQOHVHXEZYLDJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O2/c1-6-13(14-9-7-11(2)3)15-10-8-12(4)5/h11-13H,6-10H2,1-5H3", "smiles": "CCC(OCCC(C)C)OCCC(C)C"}, {"compound_id": 3227890, "pref_name": "IBUPROFENOL", "inchikey": "IZXWIWYERZDWOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11,14H,8-9H2,1-3H3", "smiles": "CC(C)Cc1ccc(cc1)C(C)CO"}, {"compound_id": 3261894, "pref_name": "AMBUCAINE", "inchikey": "ZLMQPGUWYWFPEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(18)8-9-15(16)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3", "smiles": "CCCCOc1cc(N)ccc1C(=O)OCCN(CC)CC"}, {"compound_id": 3449872, "pref_name": "4,6-DIMETHYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "VQZRXBOTCNWNLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N4/c1-3-7-4(2)9-5(6)8-3/h1-2H3,(H2,6,7,8,9)", "smiles": "Cc1nc(C)nc(N)n1"}, {"compound_id": 3439600, "pref_name": "2-PHENYL-4-(TRIFLUOROMETHYL)-6,7,8,9,10,11-HEXAHYDROCYCLOOCTA[B][1,8]-NAPHTHYRIDIN-5-AMINE", "inchikey": "FSRJERZUZMLIQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20F3N3/c22-21(23,24)15-12-17(13-8-4-3-5-9-13)27-20-18(15)19(25)14-10-6-1-2-7-11-16(14)26-20/h3-5,8-9,12H,1-2,6-7,10-11H2,(H2,25,26,27)", "smiles": "Nc1c2CCCCCCc2nc3nc(cc(c13)C(F)(F)F)c4ccccc4"}, {"compound_id": 3218626, "pref_name": "PYRROLO(3,4-C)PYRROLE-1,4-DIONE,2,5-DIHYDRO-3,6-BIS(4-(OCTADECYLTHIO)PHENYL)- .", "inchikey": "FOTPMSCWVSZTND-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H84N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-59-47-39-35-45(36-40-47)51-49-50(54(58)55-51)52(56-53(49)57)46-37-41-48(42-38-46)60-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-44H2,1-2H3,(H,55,58)(H,56,57)", "smiles": "CCCCCCCCCCCCCCCCCCSC1=CC=C(C=C1)C1=C2C(=O)NC(=C2C(=O)N1)C1=CC=C(SCCCCCCCCCCCCCCCCCC)C=C1"}, {"compound_id": 3218478, "pref_name": "3A,4,5,6-TETRAHYDRO-3A-METHYL-1,3-ISOBENZOFURANDIONE", "inchikey": "LOYDTBZMMPQJNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h4H,2-3,5H2,1H3", "smiles": "CC12CCCC=C1C(=O)OC2=O"}, {"compound_id": 3203709, "pref_name": "4,4'-METHYLENEBIS[3-METHOXY-2-NAPHTHOIC] ACID", "inchikey": "VGNGFRZTSUWCLT-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20O6/c1-30-22-18(16-9-5-3-7-14(16)11-20(22)24(26)27)13-19-17-10-6-4-8-15(17)12-21(25(28)29)23(19)31-2/h3-12H,13H2,1-2H3,(H,26,27)(H,28,29)", "smiles": "O=C(O)C1=CC=2C=CC=CC2C(=C1OC)CC3=C(OC)C(=CC=4C=CC=CC43)C(=O)O"}, {"compound_id": 3460310, "pref_name": "2-[2-[4-(4-CHLOROPHENYL)PIPERAZIN-1-YL]ETHYL]-6-(4-METHOXYPHENYL)PYRIDAZIN-3(2H)-ONE", "inchikey": "OLTJUWAUSJWQOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN4O2/c1-30-21-8-2-18(3-9-21)22-10-11-23(29)28(25-22)17-14-26-12-15-27(16-13-26)20-6-4-19(24)5-7-20/h2-11H,12-17H2,1H3", "smiles": "COc1ccc(cc1)C2=NN(CCN3CCN(CC3)c4ccc(Cl)cc4)C(=O)C=C2"}, {"compound_id": 3198187, "pref_name": "2-METHYL-2-PHENYLPENT-4-ENAL", "inchikey": "OORUKFHUHFCMAP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O/c1-3-9-12(2,10-13)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3", "smiles": "O=CC(C=1C=CC=CC1)(C)CC=C"}, {"compound_id": 3459389, "pref_name": "5-METHYL-11-(4-METHYL-1,4-DIAZEPAN-1-YL)-6A,10A-DIHYDRO-5H-INDOLO[2,3-B]QUINOLINE", "inchikey": "MJLWWTBAXVQCHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N4/c1-24-12-7-13-26(15-14-24)21-17-9-4-6-11-19(17)25(2)22-20(21)16-8-3-5-10-18(16)23-22/h3-6,8-11,16,18H,7,12-15H2,1-2H3", "smiles": "CN1CCCN(CC1)C2=C3C4C=CC=CC4N=C3N(C)c5ccccc25"}, {"compound_id": 3260333, "pref_name": "2-THIOPHENECARBOXALDEHYDE, 5-CHLORO-", "inchikey": "VWYFITBWBRVBSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3ClOS/c6-5-2-1-4(3-7)8-5/h1-3H", "smiles": "Clc1ccc(s1)C=O"}, {"compound_id": 3200134, "pref_name": "(METHYLIMINO)DIETHANE-2,1-DIYL DIPALMITATE", "inchikey": "CBNRTKLQURDWHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H73NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(39)41-34-32-38(3)33-35-42-37(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-35H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCN(C)CCOC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3441673, "pref_name": "CARBAMIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,NONYL ESTER", "inchikey": "COTYNDPAMIZJDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N3O3S/c1-2-3-4-5-6-7-8-9-19-13(18)14-12(17)11-10-20-16-15-11/h10H,2-9H2,1H3,(H,14,17,18)", "smiles": "CCCCCCCCCOC(=O)NC(=O)c1csnn1"}, {"compound_id": 3443439, "pref_name": "1-(BENZO[D]OXAZOL-2-YL)-2-PHENYLETHANOL", "inchikey": "HJVDFQQZXWNZQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c17-13(10-11-6-2-1-3-7-11)15-16-12-8-4-5-9-14(12)18-15/h1-9,13,17H,10H2", "smiles": "OC(Cc1ccccc1)c2oc3ccccc3n2"}, {"compound_id": 3448838, "pref_name": "(1R,3R,4S,5S,7R)-3-ETHYL-4-(2-FLUOROBENZYLOXY)-7-METHYL-7-PHENYL-2,6-DIOXABICYCLO-[3,3,0]OCTANE", "inchikey": "WFENPDFTQXDYOD-RPKDUVEISA-N", "inchi": "InChI=1S/C22H25FO3/c1-3-18-20(24-14-15-9-7-8-12-17(15)23)21-19(25-18)13-22(2,26-21)16-10-5-4-6-11-16/h4-12,18-21H,3,13-14H2,1-2H3/t18-,19-,20+,21+,22?/m1/s1", "smiles": "CC[C@H]1O[C@@H]2CC(C)(O[C@@H]2[C@H]1OCc3ccccc3F)c4ccccc4"}, {"compound_id": 3255122, "pref_name": "(6R)-3-(ACETOXYMETHYL)-7-METHOXY-8-OXO-7-(2-THIENYLACETAMIDO)-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "QLTVFUALEDMAKL-TZHYSIJRSA-N", "inchi": "InChI=1/C17H18N2O7S2/c1-9(20)26-7-10-8-28-16-17(25-2,15(24)19(16)13(10)14(22)23)18-12(21)6-11-4-3-5-27-11/h3-5,16H,6-8H2,1-2H3,(H,18,21)(H,22,23)", "smiles": "COC1(NC(=O)Cc2cccs2)[C@H]3SCC(=C(N3C1=O)C(=O)O)COC(=O)C"}, {"compound_id": 3447538, "pref_name": "(E)-6-((2-(METHOXYCARBONYL)HYDRAZONO)METHYL)-2,3-DIMETHYLQUINOXALINE 1,4-DIOXIDE", "inchikey": "KEILTXQGEIQFHU-VGOFMYFVSA-N", "inchi": "InChI=1S/C13H14N4O4/c1-8-9(2)17(20)12-6-10(4-5-11(12)16(8)19)7-14-15-13(18)21-3/h4-7H,1-3H3,(H,15,18)/b14-7+", "smiles": "COC(=O)N\\N=C\\c1ccc2c(c1)[n+]([O-])c(C)c(C)[n+]2[O-]"}, {"compound_id": 3223126, "pref_name": "CP-634384", "inchikey": "CEYPDXWCYTVSDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO5/c1-10-8-12(20-18(22)19(23)24)9-11(2)17(10)25-16-7-6-15(21)13-4-3-5-14(13)16/h6-9,21H,3-5H2,1-2H3,(H,20,22)(H,23,24)", "smiles": "CC1=CC(=CC(=C1OC2=C3CCCC3=C(C=C2)O)C)NC(=O)C(=O)O"}, {"compound_id": 3220000, "pref_name": "5-METHYL-3-(2-THIENYL)ISOXAZOLE-4-CARBOXYLIC ACID", "inchikey": "QSTCJVAUTDWHRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO3S/c1-5-7(9(11)12)8(10-13-5)6-3-2-4-14-6/h2-4H,1H3,(H,11,12)", "smiles": "Cc1c(C(=O)O)c(no1)c1cccs1"}, {"compound_id": 3456525, "pref_name": "ETHYL 3-CHLORO-5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "XSMJNKRANAOJPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN6O7S/c1-5-28-12(22)9-10(15)19-21(2)11(9)29(24,25)20-14(23)18-13-16-7(26-3)6-8(17-13)27-4/h6H,5H2,1-4H3,(H2,16,17,18,20,23)", "smiles": "CCOC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3452548, "pref_name": "2,3-BIS-(2-METHYL-8-QUINOLYLOXYMETHYL)QUINOXALINE", "inchikey": "LDKUWEHJMXJWPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24N4O2/c1-19-13-15-21-7-5-11-27(29(21)31-19)35-17-25-26(34-24-10-4-3-9-23(24)33-25)18-36-28-12-6-8-22-16-14-20(2)32-30(22)28/h3-16H,17-18H2,1-2H3", "smiles": "Cc1ccc2cccc(OCc3nc4ccccc4nc3COc5cccc6ccc(C)nc56)c2n1"}, {"compound_id": 3210420, "pref_name": "HEXAHYDROPHTHALIC ACID", "inchikey": "QSAWQNUELGIYBC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)", "smiles": "O=C(O)C1CCCCC1C(=O)O"}, {"compound_id": 3454932, "pref_name": "(E)-2-(2-((4-CHLORO-2-METHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "OECADYJORQOZBX-HEHNFIMWSA-N", "inchi": "InChI=1S/C18H19ClN2O3/c1-12-10-14(19)8-9-16(12)24-11-13-6-4-5-7-15(13)17(21-23-3)18(22)20-2/h4-10H,11H2,1-3H3,(H,20,22)/b21-17+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(Cl)cc2C"}, {"compound_id": 3430370, "pref_name": "4-(BENZYLTHIO)-2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDINE ", "inchikey": "ROURCEVSUZAAPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F3N2O2S2/c1-28(25,26)15-9-7-14(8-10-15)18-23-16(19(20,21)22)11-17(24-18)27-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(SCc3ccccc3)cc(n2)C(F)(F)F"}, {"compound_id": 3450402, "pref_name": "2-ETHYL-1-UNDEC-10-ENOYL-PIPERIDINE", "inchikey": "XQURUUILKLATEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H33NO/c1-3-5-6-7-8-9-10-11-15-18(20)19-16-13-12-14-17(19)4-2/h3,17H,1,4-16H2,2H3", "smiles": "CCC1CCCCN1C(=O)CCCCCCCCC=C"}, {"compound_id": 3212679, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-DIAMINO-2-BROMO-5-NITRO-", "inchikey": "XSTBDPPWAZQHLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8BrN3O4/c15-6-4-7(16)10-11(12(6)17)13(19)5-2-1-3-8(18(21)22)9(5)14(10)20/h1-4H,16-17H2", "smiles": "Nc1cc(Br)c(N)c2c1C(=O)c1c(cccc1[N+](=O)[O-])C2=O"}, {"compound_id": 2123715, "pref_name": "DINOPROST TROMETHAMINE", "inchikey": "IYGXEHDCSOYNKY-RZHHZEQLSA-N", "inchi": "InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;5-4(1-6,2-7)3-8/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-8H,1-3,5H2/b7-4-,13-12+;/t15-,16+,17+,18-,19+;/m0./s1", "smiles": "CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO"}, {"compound_id": 3201940, "pref_name": "4-CHLORO-3-OXO-N-(P-TOLYL)BUTYRAMIDE", "inchikey": "NSNSCJAIRFVCBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO2/c1-8-2-4-9(5-3-8)13-11(15)6-10(14)7-12/h2-5H,6-7H2,1H3,(H,13,15)", "smiles": "Cc1ccc(NC(=O)CC(=O)CCl)cc1"}, {"compound_id": 3456388, "pref_name": "METHYL ETHER CEDRELONEEPOXIDE", "inchikey": "KCISLKZBGZHKII-FRDFJKAZSA-N", "inchi": "InChI=1S/C27H32O6/c1-23(2)19-17(30-6)21(29)26(5)15(25(19,4)22-18(32-22)20(23)28)7-9-24(3)14(13-8-10-31-12-13)11-16-27(24,26)33-16/h8,10,12,14-16,18,22H,7,9,11H2,1-6H3/t14-,15+,16+,18+,22+,24-,25+,26-,27+/m0/s1", "smiles": "COC1=C2C(C)(C)C(=O)[C@H]3O[C@H]3[C@]2(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@H]6O[C@@]56[C@]4(C)C1=O)c7cocc7"}, {"compound_id": 3242584, "pref_name": "DITRIMETHYLOLPROPANE TETRAACRYLATE", "inchikey": "XRMBQHTWUBGQDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34O9/c1-7-19(25)30-15-23(11-5,16-31-20(26)8-2)13-29-14-24(12-6,17-32-21(27)9-3)18-33-22(28)10-4/h7-10H,1-4,11-18H2,5-6H3", "smiles": "CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3226087, "pref_name": "BATRACHOTOXIN", "inchikey": "ISNYUQWBWALXEY-OMIQOYQYSA-N", "inchi": "InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21+,24+,27-,28-,29+,30-,31-/m0/s1", "smiles": "[H][C@]12CC=C3[C@@]45CC=C([C@H](C)OC(=O)C6=C(C)NC=C6C)[C@]4(C[C@@H](O)[C@@]33O[C@](O)(CC[C@@]13C)C2)CN(C)CCO5"}, {"compound_id": 3242141, "pref_name": "2-CHLORO-M-CRESOL", "inchikey": "HKHXLHGVIHQKMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,1H3", "smiles": "Cc1cccc(O)c1Cl"}, {"compound_id": 3428405, "pref_name": "ASCIDIDEMIN", "inchikey": "BTAIBIXHXSXUFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H9N3O/c22-18-12-5-3-8-19-15(12)16-14-11(7-9-20-16)10-4-1-2-6-13(10)21-17(14)18/h1-9H", "smiles": "O=C1c2cccnc2c3nccc4c5ccccc5nc1c34"}, {"compound_id": 3232904, "pref_name": "2-(2-(DIMETHYLAMINO)-1-((DIMETHYLAMINO)METHYL)ETHOXY)ETHANOL", "inchikey": "MLNYDAYLTYEMME-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22N2O2/c1-10(2)7-9(8-11(3)4)13-6-5-12/h9,12H,5-8H2,1-4H3", "smiles": "CN(C)CC(CN(C)C)OCCO"}, {"compound_id": 3258642, "pref_name": "EXO-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL DIPHENYLGLYCOLATE HYDROCHLORIDE", "inchikey": "KBGDDPWSFYFMKX-IIPFOPBBSA-N", "inchi": "InChI=1S/C22H25NO3/c1-23-18-12-13-19(23)15-20(14-18)26-21(24)22(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-20,25H,12-15H2,1H3/t18-,19+,20+", "smiles": "[Cl-].CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1.[H+]"}, {"compound_id": 3219605, "pref_name": "2-CHLOROBENZOTRIFLUORIDE", "inchikey": "DGRVQOKCSKDWIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H", "smiles": "FC(F)(F)c1ccccc1Cl"}, {"compound_id": 3442278, "pref_name": "3-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-7-METHYL-5-(TRIFLUOROMETHYL)-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(7H)-ONE", "inchikey": "OTQPOBKCNCGFEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8ClF4N5O2/c1-3-4-27-10-6-9(8(17)5-7(10)16)25-14(26)11-12(15(18,19)20)22-24(2)13(11)21-23-25/h1,5-6H,4H2,2H3", "smiles": "Cn1nc(c2C(=O)N(N=Nc12)c3cc(OCC#C)c(Cl)cc3F)C(F)(F)F"}, {"compound_id": 3194470, "pref_name": "2,3,4,5-TETRABROMO-6-CHLOROTOLUENE", "inchikey": "WMXWTOJJASZOCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Br4Cl/c1-2-3(8)4(9)5(10)6(11)7(2)12/h1H3", "smiles": "Cc1c(Cl)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3225251, "pref_name": "CYCLOBUTANECARBOXYLIC ACID", "inchikey": "TXWOGHSRPAYOML-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7)", "smiles": "OC(=O)C1CCC1"}, {"compound_id": 3434110, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N,1,4-TRIMETHYL-3-NITRO-6-PROPOXY-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "NBTTXTORWPUYNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClN4O3/c1-5-8-25-15-9-12(2)16(22(23)24)17(21(15)4)20(3)11-13-6-7-14(18)19-10-13/h6-7,10,12,15H,5,8-9,11H2,1-4H3", "smiles": "CCCOC1CC(C)C(=C(N(C)Cc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3458355, "pref_name": "4-[3-(4-CHLOROPHENYL)-6-PHENYL-4-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "HLPXGNHPSYCTPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16ClF3N4O2S/c26-17-8-6-16(7-9-17)23-22-20(25(27,28)29)14-21(15-4-2-1-3-5-15)31-24(22)33(32-23)18-10-12-19(13-11-18)36(30,34)35/h1-14H,(H2,30,34,35)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccc(Cl)cc3)c4c(cc(nc24)c5ccccc5)C(F)(F)F"}, {"compound_id": 3216159, "pref_name": "(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL FORMATE", "inchikey": "FQMZVFJYMPNUCT-YRNVUSSQSA-N", "inchi": "InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+", "smiles": "CC(C)=CCCC(C)=CCOC=O"}, {"compound_id": 3430361, "pref_name": "BENZYL-[6-ETHANESULFONYL-2-(4-METHANESULFONYLPHENYL)PYRIMIDIN-4-YL]AMINE ", "inchikey": "GLEHZQNFOBIZSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O4S2/c1-3-29(26,27)19-13-18(21-14-15-7-5-4-6-8-15)22-20(23-19)16-9-11-17(12-10-16)28(2,24)25/h4-13H,3,14H2,1-2H3,(H,21,22,23)", "smiles": "CCS(=O)(=O)c1cc(NCc2ccccc2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3459633, "pref_name": "4-{2-[5-(2-PHENYLTHIAZOLE-4-YL)-1,3,4-OXADIAZOLE-2-YLTHIO]ETHYL}-MORPHOLINE", "inchikey": "LRPRIJKARLWJFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O2S2/c1-2-4-13(5-3-1)16-18-14(12-25-16)15-19-20-17(23-15)24-11-8-21-6-9-22-10-7-21/h1-5,12H,6-11H2", "smiles": "C(CN1CCOCC1)Sc2oc(nn2)c3csc(n3)c4ccccc4"}, {"compound_id": 3430633, "pref_name": "[((4AS,6AS,6BR,10S,12AR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-OCTADECAHYDRO-2H-PICENE-4A-CARBONYL)-AMINO]-ACETIC ACID ", "inchikey": "FOBHBBTYJRZXOU-HLGZDHECSA-N", "inchi": "InChI=1S/C32H51NO4/c1-27(2)14-16-32(26(37)33-19-25(35)36)17-15-30(6)20(21(32)18-27)8-9-23-29(5)12-11-24(34)28(3,4)22(29)10-13-31(23,30)7/h8,21-24,34H,9-19H2,1-7H3,(H,33,37)(H,35,36)/t21-,22-,23+,24-,29-,30+,31+,32-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)NCC(=O)O"}, {"compound_id": 3442782, "pref_name": "3,5-BIS(P-CHLOROPHENYL)-N-METHOXYMETHYLENE-TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "HZPGUZIFRUXCEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19Cl2NO3S/c1-24-12-21-17(13-2-6-15(19)7-3-13)10-25(22,23)11-18(21)14-4-8-16(20)9-5-14/h2-9,17-18H,10-12H2,1H3", "smiles": "COCN1C(CS(=O)(=O)CC1c2ccc(Cl)cc2)c3ccc(Cl)cc3"}, {"compound_id": 3436433, "pref_name": "1,4-BIS[5-(CARBETHOXY-METHYL)-THIO-4-(P-ETHOXYPHENYL)-1,2,4-TRIAZOL-3-YL]-BUTANE", "inchikey": "XAGTWZKHFLBXSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H40N6O6S2/c1-5-41-25-17-13-23(14-18-25)37-27(33-35-31(37)45-21-29(39)43-7-3)11-9-10-12-28-34-36-32(46-22-30(40)44-8-4)38(28)24-15-19-26(20-16-24)42-6-2/h13-20H,5-12,21-22H2,1-4H3", "smiles": "CCOC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)OCC)n2c3ccc(OCC)cc3)n1c4ccc(OCC)cc4"}, {"compound_id": 3223814, "pref_name": "BENZYLOXYACETIC ACID", "inchikey": "GRZHHTYDZVRPIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)", "smiles": "OC(=O)COCc1ccccc1"}, {"compound_id": 3197957, "pref_name": "2-HYDROXYETHYL BENZOATE", "inchikey": "LSWRBVSEWBWTDR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10H,6-7H2", "smiles": "O=C(OCCO)C=1C=CC=CC1"}, {"compound_id": 3197024, "pref_name": "NEODECANEPEROXOIC ACID, 1,1-DIMETHYLPROPYL ESTER", "inchikey": "ZIDNXYVJSYJXPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O3/c1-7-15(5,6)18-17-13(16)11-9-8-10-12-14(2,3)4/h7-12H2,1-6H3", "smiles": "CCC(C)(C)OOC(=O)CCCCCC(C)(C)C"}, {"compound_id": 3243824, "pref_name": "3-METHYLBUT-2-ENYL 2-METHYLISOCROTONATE", "inchikey": "WTDWXMWAIMIKSI-UITAMQMPSA-N", "inchi": "InChI=1/C10H16O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5-6H,7H2,1-4H3", "smiles": "CC=C(C)/C(=O)OCC=C(C)C"}, {"compound_id": 3240212, "pref_name": "1-(THIAZOL-2-YL)PIPERAZINE", "inchikey": "WQFWIVTXNKRNJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3S/c1-4-10(5-2-8-1)7-9-3-6-11-7/h3,6,8H,1-2,4-5H2", "smiles": "C1CN(CCN1)c1nccs1"}, {"compound_id": 3460883, "pref_name": "CHROMOMYCIN A3", "inchikey": "ZYVSOIYQKUDENJ-WKSBCEQHSA-N", "inchi": "InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32+,33-,35-,36-,37-,38-,39+,40+,41+,42+,46+,47-,48-,52+,53+,54+,55+,56+,57+/m1/s1", "smiles": "CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(=O)C)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@@H](OC(=O)C)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O"}, {"compound_id": 3196894, "pref_name": "ANTHRAQUINONE, 4,5-DICHLORO-1-NITRO-", "inchikey": "KBVOCALKCZCXKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H5Cl2NO4/c15-7-3-1-2-6-10(7)14(19)11-8(16)4-5-9(17(20)21)12(11)13(6)18/h1-5H", "smiles": "[O-][N+](=O)c1ccc(Cl)c2c1C(=O)c1c(c(Cl)ccc1)C2=O"}, {"compound_id": 3442133, "pref_name": "3-BROMO-N-(2-NITRO-4-CHLOROPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WXKMHQSQOXUMBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8BrCl2N5O3/c16-13-7-12(22(21-13)14-9(18)2-1-5-19-14)15(24)20-10-4-3-8(17)6-11(10)23(25)26/h1-7H,(H,20,24)", "smiles": "[O-][N+](=O)c1cc(Cl)ccc1NC(=O)c2cc(Br)nn2c3ncccc3Cl"}, {"compound_id": 3239268, "pref_name": "4-AMINO-N-(5-CHLORO-2,6-DIMETHYLPYRIMIDIN-4-YL)BENZENE-1-SULFONAMIDE", "inchikey": "JQBLWVSZNZIWFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN4O2S/c1-7-11(13)12(16-8(2)15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)", "smiles": "Cc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1"}, {"compound_id": 3238919, "pref_name": "3-((1,1-DIMETHYLETHYL)DITHIO)-N-((9H-FLUOREN-9-YLMETHOXY)CARBONYL)-L-ALANINE", "inchikey": "ZDUMTHLUTJOUML-IBGZPJMESA-N", "inchi": "InChI=1S/C22H25NO4S2/c1-22(2,3)29-28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m1/s1", "smiles": "CC(C)(C)SSCC(NC(=O)OCC1c2ccccc2c2ccccc12)C(=O)O"}, {"compound_id": 3220281, "pref_name": "HEPT-3-YNE-2,5-DIOL", "inchikey": "DTVARWVRNUFXLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-3-7(9)5-4-6(2)8/h6-9H,3H2,1-2H3", "smiles": "OC(C#CC(O)CC)C"}, {"compound_id": 3445788, "pref_name": "(3-(2-CHLOROPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(P-TOLYL)METHANONE", "inchikey": "KPTMOFMGMSUTRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2OS/c1-12-7-9-14(10-8-12)17(22)20-11-13(2)21(18(20)23)16-6-4-3-5-15(16)19/h3-11H,1-2H3", "smiles": "CC1=CN(C(=O)c2ccc(C)cc2)C(=S)N1c3ccccc3Cl"}, {"compound_id": 3439722, "pref_name": "3-(2-((PIPERIDIN-1-YL)METHYLAMINO)-6-(4-CHLOROPHENYL)PYRIMIDIN-4-YL)-6-BROMO-2H-CHROMEN-2-ONE", "inchikey": "GNNROGZTFJZSQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22BrClN4O2/c26-18-6-9-23-17(12-18)13-20(24(32)33-23)22-14-21(16-4-7-19(27)8-5-16)29-25(30-22)28-15-31-10-2-1-3-11-31/h4-9,12-14H,1-3,10-11,15H2,(H,28,29,30)", "smiles": "Clc1ccc(cc1)c2cc(nc(NCN3CCCCC3)n2)C4=Cc5cc(Br)ccc5OC4=O"}, {"compound_id": 3430138, "pref_name": "(E)-2-(4-FLUOROPHENYL)-3-(4-(METHYLSULFONYL)PHENYL)ACRYLIC ACID", "inchikey": "PERMQNUWKOEGBE-XNTDXEJSSA-N", "inchi": "InChI=1S/C16H13FO4S/c1-22(20,21)14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10+", "smiles": "CS(=O)(=O)c1ccc(\\C=C(\\C(=O)O)/c2ccc(F)cc2)cc1"}, {"compound_id": 3207263, "pref_name": "1-(4-AMINO-3,5-DICHLOROPHENYL)-2-BROMOETHAN-1-ONE", "inchikey": "ATKJJUFAWYSFID-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrCl2NO/c9-3-7(13)4-1-5(10)8(12)6(11)2-4/h1-2H,3,12H2", "smiles": "Nc1c(Cl)cc(cc1Cl)C(=O)CBr"}, {"compound_id": 3236588, "pref_name": "\u00df-METHOXY-A-PHENYLPHENETHYL ALCOHOL", "inchikey": "DAUUWYCGIFAYBG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16O2/c1-17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,14-16H,1H3", "smiles": "OC(C=1C=CC=CC1)C(OC)C=2C=CC=CC2"}, {"compound_id": 3221751, "pref_name": "3-HEXENENITRILE, 4-METHYL-6-PHENYL-", "inchikey": "XVXZMGMMEQKDRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-12(6-5-11-14)9-10-13-7-3-2-4-8-13/h2-4,6-8H,5,9-10H2,1H3/b12-6+", "smiles": "C/C(=CCC#N)/CCc1ccccc1"}, {"compound_id": 3451870, "pref_name": "2-(4-METHOXYPHENYL)-3-(2-PIPERAZIN-1-YLETHYL)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "NRZYDEHIFXJTTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3O2S/c1-21-14-4-2-13(3-5-14)16-19(15(20)12-22-16)11-10-18-8-6-17-7-9-18/h2-5,16-17H,6-12H2,1H3", "smiles": "COc1ccc(cc1)C2SCC(=O)N2CCN3CCNCC3"}, {"compound_id": 3250311, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 16 EO", "inchikey": "JBEUUNFVSOFZAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H102O17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-52-21-23-54-25-27-56-29-31-58-33-35-60-37-39-62-41-43-64-45-47-66-49-50-67-48-46-65-44-42-63-40-38-61-36-34-59-32-30-57-28-26-55-24-22-53-20-18-51/h51H,2-50H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3460039, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-4A,6A-DIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "RNJIKXUNSNWFNJ-MLGOENBGSA-N", "inchi": "InChI=1S/C19H30N2O2/c1-18-9-7-13-11(12(18)4-5-14(18)17(20)23)3-6-15-19(13,2)10-8-16(22)21-15/h11-15H,3-10H2,1-2H3,(H2,20,23)(H,21,22)/t11-,12-,13-,14+,15+,18-,19+/m0/s1", "smiles": "C[C@]12CCC(=O)N[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)N)[C@@]4(C)CC[C@H]23"}, {"compound_id": 3437126, "pref_name": "3-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(4-NITROPHENYL)PROPANAMIDE", "inchikey": "AAIJKDFCAWOOSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N7O4S/c26-16(19-12-5-7-13(8-6-12)25(27)28)9-10-30-18-22-21-17(29-18)11-24-15-4-2-1-3-14(15)20-23-24/h1-8H,9-11H2,(H,19,26)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)CCSc2oc(Cn3nnc4ccccc34)nn2)cc1"}, {"compound_id": 3435344, "pref_name": "N,N'-BIS(2,6-DICHLOROBENZYLIDENE)BUTANE-1,4-DIAMINE", "inchikey": "NFHDLTGVMUGPIB-ASIDMNOUSA-N", "inchi": "InChI=1S/C18H16Cl4N2/c19-15-5-3-6-16(20)13(15)11-23-9-1-2-10-24-12-14-17(21)7-4-8-18(14)22/h3-8,11-12H,1-2,9-10H2/b23-11+,24-12+", "smiles": "Clc1cccc(Cl)c1\\C=N\\CCCC\\N=C\\c2c(Cl)cccc2Cl"}, {"compound_id": 3245346, "pref_name": "ACRIDIN-4-OL", "inchikey": "HOYZEVWRZVPHEL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H", "smiles": "OC1=CC=CC2=CC=3C=CC=CC3N=C12"}, {"compound_id": 3244875, "pref_name": "7-BENZYLOXY-4-TRIFLUOROMETHYLCOUMARIN", "inchikey": "WVKLERKKJXUPIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F3O3/c18-17(19,20)14-9-16(21)23-15-8-12(6-7-13(14)15)22-10-11-4-2-1-3-5-11/h1-9H,10H2", "smiles": "c1ccc(cc1)COc1ccc2c(cc(=O)oc2c1)C(F)(F)F"}, {"compound_id": 3206383, "pref_name": "BENZAMIDE, N-(4-AMINOPHENYL)-", "inchikey": "GTTFJYUWPUKXJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)", "smiles": "Nc1ccc(NC(=O)c2ccccc2)cc1"}, {"compound_id": 3454108, "pref_name": "N,N-DIETHYL-N'-TOSYLPENTANIMIDAMIDE", "inchikey": "HQBHAXATYUVHHK-MSUUIHNZSA-N", "inchi": "InChI=1S/C16H26N2O2S/c1-5-8-9-16(18(6-2)7-3)17-21(19,20)15-12-10-14(4)11-13-15/h10-13H,5-9H2,1-4H3/b17-16-", "smiles": "CCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(CC)CC"}, {"compound_id": 3443446, "pref_name": "N-((1H-BENZO[D]IMIDAZOL-2-YL)METHYL)ETHANAMINE", "inchikey": "NRTRCWAOYNTJAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3/c1-2-11-7-10-12-8-5-3-4-6-9(8)13-10/h3-6,11H,2,7H2,1H3,(H,12,13)", "smiles": "CCNCc1nc2ccccc2[nH]1"}, {"compound_id": 3437793, "pref_name": "(E)-3-(3-HYDROXY-4-METHOXYPHENYL)-1-(NAPHTH-2-YL)-PROP-2-EN-1-ONE", "inchikey": "VGJNBNUZUHCBNY-UXBLZVDNSA-N", "inchi": "InChI=1S/C20H16O3/c1-23-20-11-7-14(12-19(20)22)6-10-18(21)17-9-8-15-4-2-3-5-16(15)13-17/h2-13,22H,1H3/b10-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc3ccccc3c2)cc1O"}, {"compound_id": 3435622, "pref_name": "(E)-METHYL 2-(METHOXYIMINO)-2-(2-((1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACETATE", "inchikey": "WGIODYGVWUPJJK-BSYVCWPDSA-N", "inchi": "InChI=1S/C21H21N3O4/c1-24-19(13-18(22-24)15-9-5-4-6-10-15)28-14-16-11-7-8-12-17(16)20(23-27-3)21(25)26-2/h4-13H,14H2,1-3H3/b23-20+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccccc3"}, {"compound_id": 3236548, "pref_name": "DIMETHYL (4-HYDROXYPHENYL)MALONATE", "inchikey": "LWIPABRAHRZWNP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O5/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9,12H,1-2H3", "smiles": "O=C(OC)C(C(=O)OC)C1=CC=C(O)C=C1"}, {"compound_id": 3239201, "pref_name": "ISOVALERIC ACID", "inchikey": "GWYFCOCPABKNJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)", "smiles": "CC(C)CC(O)=O"}, {"compound_id": 3197798, "pref_name": "5-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)PENT-4-EN-2-OL", "inchikey": "CVCLDEPKPXKLLE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-10-8-9-12(13(10,3)4)7-5-6-11(2)14/h5,7-8,11-12,14H,6,9H2,1-4H3", "smiles": "OC(C)CC=CC1CC=C(C)C1(C)C"}, {"compound_id": 3432445, "pref_name": "17-HYDROXYAZADIRADIONE", "inchikey": "QXKHBVSTPRHRQV-CWUDDJIGSA-N", "inchi": "InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28+/m1/s1", "smiles": "CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC(=O)[C@@]4(O)c5cocc5)[C@]13C"}, {"compound_id": 3243912, "pref_name": "C13 ALCOHOL, PREDOMINATELY LINEAR 24 EO", "inchikey": "LQPWCNOYSHHMDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C61H124O25/c1-2-3-4-5-6-7-8-9-10-11-12-14-63-16-18-65-20-22-67-24-26-69-28-30-71-32-34-73-36-38-75-40-42-77-44-46-79-48-50-81-52-54-83-56-58-85-60-61-86-59-57-84-55-53-82-51-49-80-47-45-78-43-41-76-39-37-74-35-33-72-31-29-70-27-25-68-23-21-66-19-17-64-15-13-62/h62H,2-61H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3256239, "pref_name": "BENZYLTRIMETHYLSILANE", "inchikey": "MRIWRLGWLMRJIW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16Si/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3", "smiles": "C=1C=CC(=CC1)C[Si](C)(C)C"}, {"compound_id": 3198596, "pref_name": "TROXYPYRROLIUM TOSYLATE", "inchikey": "FYDIOQNEQHPRNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28NO5/c1-5-19(8-6-7-9-19)10-11-24-18(20)14-12-15(21-2)17(23-4)16(13-14)22-3/h12-13H,5-11H2,1-4H3/q+1", "smiles": "CC[N+]1(CCCC1)CCOC(=O)c2cc(OC)c(OC)c(OC)c2.Cc3ccc(cc3)[S]([O-])(=O)=O"}, {"compound_id": 3203037, "pref_name": "2-(PERFLUOROBUTYL)-1-ETHANESULFONIC ACID", "inchikey": "TXGIGTRUEITPSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18)", "smiles": "O=S(CCC(F)(C(F)(C(F)(C(F)(F)F)F)F)F)(O)=O"}, {"compound_id": 3230850, "pref_name": "MANGANESE OXALATE", "inchikey": "RGVLTEMOWXGQOS-UHFFFAOYSA-L", "smiles": "[Mn+2].[O-]C(=O)C([O-])=O"}, {"compound_id": 3455607, "pref_name": "1-BENZYL-5-(3-BENZYLOXYPHENYL)IMIDAZOLE", "inchikey": "XBTBTGPBIRULTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O/c1-3-8-19(9-4-1)16-25-18-24-15-23(25)21-12-7-13-22(14-21)26-17-20-10-5-2-6-11-20/h1-15,18H,16-17H2", "smiles": "C(Oc1cccc(c1)c2cncn2Cc3ccccc3)c4ccccc4"}, {"compound_id": 3431103, "pref_name": "BIDESETHYL CHLOROQUINE", "inchikey": "GYEDIFVVTRKXHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)", "smiles": "CC(CCCN)Nc1ccnc2cc(Cl)ccc12"}, {"compound_id": 3242903, "pref_name": "4-(1,1-DIMETHYLETHYL)CYCLOHEXYLMETHYL PROPANOATE", "inchikey": "ZIDAWTMANIWWBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-5-13(15)16-10-11-6-8-12(9-7-11)14(2,3)4/h11-12H,5-10H2,1-4H3/t11-,12+", "smiles": "CCC(=O)OCC1CCC(CC1)C(C)(C)C"}, {"compound_id": 2324806, "pref_name": "SISUNATOVIR", "inchikey": "JOPCJJSYRPUEDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2", "smiles": "NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F"}, {"compound_id": 3209890, "pref_name": "1-NAPHTHALENESULFONIC ACID, 4-[(4-HYDROXY-1-NAPHTHALENYL)AZO]-", "inchikey": "GOLZWFYDAGUDPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O4S/c23-19-11-9-17(13-5-1-3-7-15(13)19)21-22-18-10-12-20(27(24,25)26)16-8-4-2-6-14(16)18/h1-12,22H,(H,24,25,26)/b21-17+", "smiles": "OS(=O)(=O)c1ccc(N/N=C/2C=CC(=O)c3ccccc23)c2ccccc12"}, {"compound_id": 3230192, "pref_name": "DIPHENYLCARBONATE", "inchikey": "ROORDVPLFPIABK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H", "smiles": "O=C(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3224577, "pref_name": "N-(8-BENZYL-8-AZABICYCLO[3.2.1]OCTAN-3-YLIDENE)HYDROXYLAMINE", "inchikey": "KFSOYEAOVNOZNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O/c17-15-12-8-13-6-7-14(9-12)16(13)10-11-4-2-1-3-5-11/h1-5,13-14,17H,6-10H2", "smiles": "ON=C1CC2CCC(C1)N2Cc1ccccc1"}, {"compound_id": 3457373, "pref_name": "2-(1-HYDROXY-2-METHYLPROP-2-YL)-6-[3-(2-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "CIDXXRSLUUUBDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N8O/c1-13(2)21(31)29-22-27-19(17-20(28-22)30(12-25-17)14(3)4)26-16-8-5-7-15(11-16)18-23-9-6-10-24-18/h5-14,21,31H,1-4H3,(H2,26,27,28,29)", "smiles": "CC(C)C(O)Nc1nc(Nc2cccc(c2)c3ncccn3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3428745, "pref_name": "5-(3-(4-(METHOXYCARBONYL)-4-PHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLIC ACID ", "inchikey": "YSNYWXWAQFVCJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H36N4O7/c1-20-25(27(26(29(37)38)21(2)33-20)22-10-12-24(13-11-22)35(40)41)28(36)32-16-7-17-34-18-14-31(15-19-34,30(39)42-3)23-8-5-4-6-9-23/h4-6,8-13,27,33H,7,14-19H2,1-3H3,(H,32,36)(H,37,38)", "smiles": "COC(=O)C1(CCN(CCCNC(=O)C2=C(C)NC(=C(C2c3ccc(cc3)[N+](=O)[O-])C(=O)O)C)CC1)c4ccccc4"}, {"compound_id": 3446603, "pref_name": "N-ACETYL-N-(4-(4-CYANOPHENOXY)BENZYL)-3-METHOXY-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "RUUNRZFKFICJLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O4/c1-15(27)26(22(28)20-12-21(29-3)24-25(20)2)14-17-6-10-19(11-7-17)30-18-8-4-16(13-23)5-9-18/h4-12H,14H2,1-3H3", "smiles": "COc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C)n(C)n1"}, {"compound_id": 3241227, "pref_name": "ISOTRIDECYL STEARATE", "inchikey": "SRBSSROHORQGBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H62O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31(32)33-29-26-23-20-17-16-18-21-24-27-30(2)3/h30H,4-29H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3231163, "pref_name": "NABAZENIL", "inchikey": "DRVZFWZGQKGHQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3", "smiles": "CCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCCCCC2)c3c(OC(C)(C)C4=C3CC(C)CC4)c1"}, {"compound_id": 3439995, "pref_name": "4-METHYL-N-[4-(4-TRIFLUOROMETHYL-BENZYLOXY)-PHENYL]-BENZENESULFONAMIDE", "inchikey": "CTWNRJILCYANQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18F3NO3S/c1-15-2-12-20(13-3-15)29(26,27)25-18-8-10-19(11-9-18)28-14-16-4-6-17(7-5-16)21(22,23)24/h2-13,25H,14H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(OCc3ccc(cc3)C(F)(F)F)cc2"}, {"compound_id": 3247394, "pref_name": "1-(METHYLTHIO)ETHANE-1-THIOL", "inchikey": "GHIADNFHCKUPJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8S2/c1-3(4)5-2/h3-4H,1-2H3", "smiles": "CC(S)SC"}, {"compound_id": 3437312, "pref_name": "6,6-DICYCLOHEXYL-3-METHOXY-3-(4-(TRIFLUOROMETHYL)PHENYL)-3,6-DIHYDRO-2H-PYRAN", "inchikey": "SGWXMILQLJSAPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33F3O2/c1-29-23(19-12-14-22(15-13-19)25(26,27)28)16-17-24(30-18-23,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h12-17,20-21H,2-11,18H2,1H3", "smiles": "COC1(COC(C=C1)(C2CCCCC2)C3CCCCC3)c4ccc(cc4)C(F)(F)F"}, {"compound_id": 3195368, "pref_name": "3-METHYLBUT-3-EN-1-OL", "inchikey": "CPJRRXSHAYUTGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3", "smiles": "CC(=C)CCO"}, {"compound_id": 3459872, "pref_name": "2-(4-BROMOBENZYLIDENE)-5-(4-CHLOROPHENYL)-7-METHYL-3-OXO-2,3-DIHYDRO-5HTHIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLICACID(4-FLUOROPHENYL)AMIDE", "inchikey": "OCTVLKRAONHALN-HYARGMPZSA-N", "inchi": "InChI=1S/C27H18BrClFN3O2S/c1-15-23(25(34)32-21-12-10-20(30)11-13-21)24(17-4-8-19(29)9-5-17)33-26(35)22(36-27(33)31-15)14-16-2-6-18(28)7-3-16/h2-14,24H,1H3,(H,32,34)/b22-14+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccc(Br)cc3)\\C2=O)c4ccc(Cl)cc4)C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3438125, "pref_name": "(R,E)-5-(1-(3-(4-METHOXYPHENYL)ACRYLAMIDO)ETHYL)-1,3,4-OXADIAZOLE-2(3H)-THIONE", "inchikey": "VUFCAEJPCJZSSG-WHXYTISESA-N", "inchi": "InChI=1S/C14H15N3O3S/c1-9(13-16-17-14(21)20-13)15-12(18)8-5-10-3-6-11(19-2)7-4-10/h3-9H,1-2H3,(H,15,18)(H,17,21)/b8-5+/t9-/m1/s1", "smiles": "COc1ccc(\\C=C\\C(=O)N[C@H](C)C2=NNC(=S)O2)cc1"}, {"compound_id": 3453331, "pref_name": "N-(3,5-DICHLOROPHENYL)CARBAMATE", "inchikey": "FRSRGACXHCLBTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-7-3-5(9)2-6(10)4-7/h2-4H,1H3,(H,11,12)", "smiles": "COC(=O)Nc1cc(Cl)cc(Cl)c1"}, {"compound_id": 3236353, "pref_name": "DIRECT BLUE 86", "inchikey": "ZPIWVNRFAKJECU-UHFFFAOYNA-L", "inchi": "InChI=1S/C32H18N8O6S2/c41-47(42,43)15-9-11-21-23(13-15)32-38-28-20-8-4-2-6-18(20)26(34-28)36-30-22-12-10-16(48(44,45)46)14-24(22)31(40-30)37-27-19-7-3-1-5-17(19)25(33-27)35-29(21)39-32/h1-14H,(H,41,42,43)(H,44,45,46)(H2,33,34,35,36,37,38,39,40)", "smiles": "[Na+].[Na+].[Cu++].[O-]S(=O)(=O)c1cc2c(cc1)C1=Nc3c4ccccc4c([n-]3)N=C3N=C(N=c4[n-]c(=NC2=N1)c1ccccc41)c1c3cc(cc1)S(=O)(=O)[O-]"}, {"compound_id": 3224572, "pref_name": "DIISOPROPYL GLUTARATE", "inchikey": "MSQKMFXJFBXZNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-8(2)14-10(12)6-5-7-11(13)15-9(3)4/h8-9H,5-7H2,1-4H3", "smiles": "CC(C)OC(=O)CCCC(=O)OC(C)C"}, {"compound_id": 3435168, "pref_name": "1,5-DIHYDROXY-3-HYDROXYMETHYL-9,10-ANTHRAQUINONE", "inchikey": "WPKQIGIVDUYIBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)14(19)8-2-1-3-10(17)12(8)15(9)20/h1-5,16-18H,6H2", "smiles": "OCc1cc(O)c2C(=O)c3cccc(O)c3C(=O)c2c1"}, {"compound_id": 3231059, "pref_name": "PIPERIDINE, 1,1'-(1,2-ETHANEDIYL)BIS-", "inchikey": "UYMQPNRUQXPLCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24N2/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H2", "smiles": "C1CCN(CC1)CCN2CCCCC2"}, {"compound_id": 3255452, "pref_name": "NITRO-METHYLENE-CYCLOPENTANE", "inchikey": "FCFLHKHBKPPQQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO2/c8-7(9)5-6-3-1-2-4-6/h5H,1-4H2", "smiles": "[O-][N+](=O)C=C1CCCC1"}, {"compound_id": 2126887, "pref_name": "GS-9256", "inchikey": "RFGUWOCFYCYEDM-ZOMNBDOOSA-N", "inchi": "InChI=1S/C46H56ClF2N6O8PS/c1-26(2)50-44-52-36(25-65-44)35-21-39(30-18-19-38(61-3)40(47)41(30)51-35)62-29-20-37-42(56)54-46(64(59,60)24-31-32(48)15-11-16-33(31)49)22-27(46)12-7-5-4-6-8-17-34(43(57)55(37)23-29)53-45(58)63-28-13-9-10-14-28/h11,15-16,18-19,21,25-29,34,37H,4-10,12-14,17,20,22-24H2,1-3H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60)/t27-,29-,34+,37+,46+/m1/s1", "smiles": "COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5CCCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl"}, {"compound_id": 3438694, "pref_name": "2-(4-METHOXYPHENYL)-THIAZOLO[3,2-B]-1,2,4-TRIAZOLE-6-ACETIC ACID ETHYL ESTER", "inchikey": "XMNOSMNVRJOUFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O3S/c1-3-21-13(19)8-11-9-22-15-16-14(17-18(11)15)10-4-6-12(20-2)7-5-10/h4-7,9H,3,8H2,1-2H3", "smiles": "CCOC(=O)Cc1csc2nc(nn12)c3ccc(OC)cc3"}, {"compound_id": 3427063, "pref_name": "AZONAFIDE", "inchikey": "CWNBRNSIRVKSDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O2/c1-21(2)10-11-22-19(23)16-9-5-7-14-12-13-6-3-4-8-15(13)18(17(14)16)20(22)24/h3-9,12H,10-11H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4ccccc4c(C1=O)c23"}, {"compound_id": 3426776, "pref_name": "HEPTANAL", "inchikey": "FXHGMKSSBGDXIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3", "smiles": "CCCCCCC=O"}, {"compound_id": 3447625, "pref_name": "(3AS*,5R*,6AR*)-5-CYCLOHEXYL-3A,4,5,6A-TETRA-HYDROFURO[2,3-B]FURAN-2(3H)-ONE", "inchikey": "URLPUOYAMYJFLH-HOSYDEDBSA-N", "inchi": "InChI=1S/C12H18O3/c13-11-7-9-6-10(14-12(9)15-11)8-4-2-1-3-5-8/h8-10,12H,1-7H2/t9-,10+,12+/m0/s1", "smiles": "O=C1C[C@@H]2C[C@@H](O[C@@H]2O1)C3CCCCC3"}, {"compound_id": 3218993, "pref_name": "4-HYDROXYCARBARYL", "inchikey": "MDIMSJGGKSUKJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3/c1-13-12(15)16-11-7-3-4-8-9(11)5-2-6-10(8)14/h2-7,14H,1H3,(H,13,15)", "smiles": "CN=C(O)Oc1cccc2c1cccc2O"}, {"compound_id": 3256376, "pref_name": "CP-616,762", "inchikey": "MVXRTLWIKNHZBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H38N2O3/c1-31(35,21-34)26-13-14-27(36-2)25(19-26)20-32-29-24-15-17-33(18-16-24)30(29)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,24,28-30,32,34-35H,15-18,20-21H2,1-2H3", "smiles": "CC(CO)(c1ccc(c(c1)CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)OC)O"}, {"compound_id": 3245451, "pref_name": "DIBUTYLPHENOL", "inchikey": "NSENZNPLAVRFMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-3-5-8-12-9-7-11-14(15)13(12)10-6-4-2/h7,9,11,15H,3-6,8,10H2,1-2H3", "smiles": "CCCCc1cccc(O)c1CCCC"}, {"compound_id": 3197340, "pref_name": "3-CYCLOHEXYL-6-(METHYLAMINO)-1-METHYL-1,3,5-TRIAZINE-2,4-(1H,3H)-DIONE", "inchikey": "YCIQIUHJVFRTTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O2/c1-12-9-13-10(16)15(11(17)14(9)2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,12,13,16)", "smiles": "CNc1nc(=O)n(c(=O)n1C)C2CCCCC2"}, {"compound_id": 3244826, "pref_name": "PHENOL, 2-ETHOXY-4-(METHOXYMETHYL)-", "inchikey": "FNEWGEWRECZWQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-3-13-10-6-8(7-12-2)4-5-9(10)11/h4-6,11H,3,7H2,1-2H3", "smiles": "CCOc1cc(COC)ccc1O"}, {"compound_id": 3261497, "pref_name": "1,2-ETHANEDIAMINE, N,N'-DIBUTYL-", "inchikey": "YRGVKPIUZUOJSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2/c1-3-5-7-11-9-10-12-8-6-4-2/h11-12H,3-10H2,1-2H3", "smiles": "CCCCNCCNCCCC"}, {"compound_id": 3236839, "pref_name": "1,1,1,2-TETRAFLUOROETHANE", "inchikey": "LVGUZGTVOIAKKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2", "smiles": "FCC(F)(F)F"}, {"compound_id": 3437728, "pref_name": "3-(BENZYLIDENEAMINO)PHENOL", "inchikey": "VWIIIECKPYMZIP-GXDHUFHOSA-N", "inchi": "InChI=1S/C13H11NO/c15-13-8-4-7-12(9-13)14-10-11-5-2-1-3-6-11/h1-10,15H/b14-10+", "smiles": "Oc1cccc(c1)\\N=C\\c2ccccc2"}, {"compound_id": 3434884, "pref_name": "N-CYCLOPENTYLDECANAMIDE", "inchikey": "FOXUGKUZLKLMLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H29NO/c1-2-3-4-5-6-7-8-13-15(17)16-14-11-9-10-12-14/h14H,2-13H2,1H3,(H,16,17)", "smiles": "CCCCCCCCCC(=O)NC1CCCC1"}, {"compound_id": 3216401, "pref_name": "N,N,N-TRIMETHYL-3-[(2-METHYLACRYLOYL)AMINO]PROPAN-1-AMINIUM", "inchikey": "VZTGWJFIMGVKSN-UHFFFAOYSA-O", "inchi": "InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1", "smiles": "CC(=C)C(=O)NCCC[N+](C)(C)C"}, {"compound_id": 3433006, "pref_name": "(5S,6S,7S)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-5,7-DI(FURAN-2-YL)-6,8-DINITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE ", "inchikey": "AUFKHTXWCJYMTH-NSROOHRNSA-N", "inchi": "InChI=1S/C30H26Cl2N8O6/c31-23-7-5-19(15-34-23)17-36-11-12-38-27(22-4-2-14-46-22)30(40(43)44,25(21-3-1-13-45-21)26(28(36)38)39(41)42)29-33-9-10-37(29)18-20-6-8-24(32)35-16-20/h1-8,13-16,25,27H,9-12,17-18H2/t25-,27+,30-/m0/s1", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c4occc4)[C@@]([C@H]1c5occc5)(C6=NCCN6Cc7ccc(Cl)nc7)[N+](=O)[O-]"}, {"compound_id": 3251535, "pref_name": "TRISODIUM 4-AMINO-3-[[4-[[4-[[4-[[2-(DIETHYLAMINO)ETHYL]AMINO]-2-HYDROXYPHENYL]AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "PJWATHPLRKHAFL-UHFFFAOYSA-K", "inchi": "InChI=1/C40H40N10O11S3.3Na/c1-3-50(4-2)19-18-42-28-14-16-30(32(51)22-28)47-44-27-12-10-25(11-13-27)43-31-17-15-29(23-33(31)62(53,54)55)46-48-38-34(63(56,57)58)20-24-21-35(64(59,60)61)39(40(52)36(24)37(38)41)49-45-26-8-6-5-7-9-26;;;/h5-17,20-23,42-43,51-52H,3-4,18-19,41H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(NC4=CC=C(N=NC5=CC=C(C=C5O)NCCN(CC)CC)C=C4)C(=C3)S(=O)(=O)[O-])C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]"}, {"compound_id": 3436626, "pref_name": "(3-BROMO-2-HYDROXY-4,6-DIMETHOXYPHENYL)(4-METHOXYPHENYL)METHANONE", "inchikey": "GDKGKOVITMHRRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15BrO5/c1-20-10-6-4-9(5-7-10)15(18)13-11(21-2)8-12(22-3)14(17)16(13)19/h4-8,19H,1-3H3", "smiles": "COc1ccc(cc1)C(=O)c2c(O)c(Br)c(OC)cc2OC"}, {"compound_id": 3260398, "pref_name": "CARBAMIC ACID, DIETHYL-, ETHYL ESTER", "inchikey": "VAJCYQHLYBTSHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO2/c1-4-8(5-2)7(9)10-6-3/h4-6H2,1-3H3", "smiles": "CCOC(=O)N(CC)CC"}, {"compound_id": 3218212, "pref_name": "2-(TERT-BUTYLTHIO)ETHANOL", "inchikey": "INULQKSPBVGHOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14OS/c1-6(2,3)8-5-4-7/h7H,4-5H2,1-3H3", "smiles": "CC(C)(C)SCCO"}, {"compound_id": 3456873, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-5-IODOBENZOIC ACID", "inchikey": "OCUAIIAOPFARKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11IN2O5/c1-19-10-6-11(20-2)16-13(15-10)21-9-4-3-7(14)5-8(9)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2ccc(I)cc2C(=O)O)n1"}, {"compound_id": 3258767, "pref_name": "BENZOIC ACID, 2-HYDROXY-, 2-[BIS(2-HYDROXYETHYL)AMINO]ETHYL ESTER", "inchikey": "NAFDCRMGWKHMJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO5/c15-8-5-14(6-9-16)7-10-19-13(18)11-3-1-2-4-12(11)17/h1-4,15-17H,5-10H2", "smiles": "OCCN(CCO)CCOC(=O)c1ccccc1O"}, {"compound_id": 3446744, "pref_name": "4,4'-(ETHANE-1,2-DIYL)BIS(N-(3,4-DIMETHOXYBENZYLIDENE)ANILINE)", "inchikey": "QGRZHFUUWDDJOH-WXGDAXOSSA-N", "inchi": "InChI=1S/C32H32N2O4/c1-35-29-17-11-25(19-31(29)37-3)21-33-27-13-7-23(8-14-27)5-6-24-9-15-28(16-10-24)34-22-26-12-18-30(36-2)32(20-26)38-4/h7-22H,5-6H2,1-4H3/b33-21+,34-22+", "smiles": "COc1ccc(\\C=N\\c2ccc(CCc3ccc(cc3)\\N=C\\c4ccc(OC)c(OC)c4)cc2)cc1OC"}, {"compound_id": 2124698, "pref_name": "MOMETASONE FUROATE", "inchikey": "WOFMFGQZHJDGCX-ZULDAHANSA-N", "inchi": "InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl"}, {"compound_id": 3227630, "pref_name": "2-OCTANAMINE", "inchikey": "HBXNJMZWGSCKPW-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H19N/c1-3-4-5-6-7-8(2)9/h8H,3-7,9H2,1-2H3/t8-/m0/s1", "smiles": "CCCCCCC(C)N"}, {"compound_id": 3254806, "pref_name": "2,4-DIHYDRO-4-[(2-HYDROXYPHENYL)AZO]-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "LKMOBUZCNODMQM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14N4O2/c1-11-15(18-17-13-9-5-6-10-14(13)21)16(22)20(19-11)12-7-3-2-4-8-12/h2-10,15,21H,1H3", "smiles": "O=C1N(N=C(C)C1N=NC=2C=CC=CC2O)C=3C=CC=CC3"}, {"compound_id": 3447687, "pref_name": "TRANS-2-(4-CHLOROBENZYL)-1-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-CYCLOHEXANOL", "inchikey": "OBVIGTMCDZMSKA-HOCLYGCPSA-N", "inchi": "InChI=1S/C16H20ClN3O/c17-15-6-4-13(5-7-15)9-14-3-1-2-8-16(14,21)10-20-12-18-11-19-20/h4-7,11-12,14,21H,1-3,8-10H2/t14-,16-/m0/s1", "smiles": "O[C@]1(Cn2cncn2)CCCC[C@H]1Cc3ccc(Cl)cc3"}, {"compound_id": 3199399, "pref_name": "5-[ETHYL(2-HYDROXYETHYL)AMINO]PENTAN-2-ONE", "inchikey": "QZNLTZOIQGUVGO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO2/c1-3-10(7-8-11)6-4-5-9(2)12/h11H,3-8H2,1-2H3", "smiles": "O=C(C)CCCN(CC)CCO"}, {"compound_id": 3223438, "pref_name": "1H-PYRROLE-3-CARBOXALDEHYDE, 2,5-DIMETHYL-1-PHENYL-", "inchikey": "LNROIXNEIZSESG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h3-9H,1-2H3", "smiles": "Cc1cc(C=O)c(C)n1c1ccccc1"}, {"compound_id": 3460193, "pref_name": "3-(4-CHLOROPHENYL)-4-(4-METHYLPHENYL)ISOTHIOCHROMENO[3,4-E][1,2]OXAZINE", "inchikey": "CWNRGPZFRURLBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16ClNOS/c1-15-6-8-16(9-7-15)21-22(17-10-12-19(25)13-11-17)26-27-23-20-5-3-2-4-18(20)14-28-24(21)23/h2-14H,1H3", "smiles": "Cc1ccc(cc1)C2=C3SC=C4C=CC=CC4=C3ON=C2c5ccc(Cl)cc5"}, {"compound_id": 3442155, "pref_name": "3'-HYDROXYPROPYL-4-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]BUTANATE", "inchikey": "YNFVZEDUJNGNME-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30ClN5O5/c1-3-25(13-16-7-8-18(21)22-12-16)20-17(26(29)30)14-24(15-23(20)2)9-4-6-19(28)31-11-5-10-27/h7-8,12,27H,3-6,9-11,13-15H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCCC(=O)OCCCO)CN2C)[N+](=O)[O-]"}, {"compound_id": 3442052, "pref_name": "1-SEC-BUTYL-3-((4-ETHOXY-2-METHOXYPHENYL)(HYDROXY)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "URUZHCAKSKKGIQ-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H23NO5/c1-5-11(3)19-10-14(20)16(18(19)22)17(21)13-8-7-12(24-6-2)9-15(13)23-4/h7-9,11,21H,5-6,10H2,1-4H3/b17-16-", "smiles": "CCOc1ccc(\\C(=C\\2/C(=O)CN(C(C)CC)C2=O)\\O)c(OC)c1"}, {"compound_id": 3437970, "pref_name": "METHYL 3-(2,3-DIMETHOXYPHENYL)-2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)ACRYLATE", "inchikey": "SZDNHOVYAYHRDT-CJLVFECKSA-N", "inchi": "InChI=1S/C28H25NO7S/c1-33-23-6-4-5-19(25(23)34-2)16-22(27(31)35-3)18-9-13-21(14-10-18)36-20-11-7-17(8-12-20)15-24-26(30)29-28(32)37-24/h4-14,16,24H,15H2,1-3H3,(H,29,30,32)/b22-16+", "smiles": "COC(=O)\\C(=C\\c1cccc(OC)c1OC)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3208018, "pref_name": "4-HEXYLOXYNAPHTHALENE-1-CARBONITRILE", "inchikey": "DYLLLOIDOOTBBM-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19NO/c1-2-3-4-7-12-19-17-11-10-14(13-18)15-8-5-6-9-16(15)17/h5-6,8-11H,2-4,7,12H2,1H3", "smiles": "N#CC1=CC=C(OCCCCCC)C=2C=CC=CC12"}, {"compound_id": 3194195, "pref_name": "5-DODECANOLIDE", "inchikey": "QRPLZGZHJABGRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3", "smiles": "CCCCCCCC1CCCC(=O)O1"}, {"compound_id": 3431707, "pref_name": "(3-(1-OXO-1-(PYRROLIDIN-1-YL)PROPAN-2-YL)PHENYL)(PHENYL)METHYLPYRROLIDINE-1-CARBOXYLATE ", "inchikey": "CZOWUCKJJKAKGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N2O3/c1-19(24(28)26-14-5-6-15-26)21-12-9-13-22(18-21)23(20-10-3-2-4-11-20)30-25(29)27-16-7-8-17-27/h2-4,9-13,18-19,23H,5-8,14-17H2,1H3", "smiles": "CC(C(=O)N1CCCC1)c2cccc(c2)C(OC(=O)N3CCCC3)c4ccccc4"}, {"compound_id": 3196819, "pref_name": "2-(2-(2-AMINOETHYLAMINO)ETHYLAMINO)ETHANOL", "inchikey": "HVOBSBRYQIYZNY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H17N3O/c7-1-2-8-3-4-9-5-6-10/h8-10H,1-7H2", "smiles": "OCCNCCNCCN"}, {"compound_id": 3204560, "pref_name": "N-BENZYL-6-METHOXY-1-METHYL-9H-CARBAZOLE-2-ETHYLAMINE MONOHYDROCHLORIDE", "inchikey": "OMYOHPHODCUKLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N2O/c1-25(16-18-6-4-3-5-7-18)13-12-17-8-10-20-21-15-19(26-2)9-11-22(21)24-23(20)14-17/h3-11,14-15,24H,12-13,16H2,1-2H3", "smiles": "[H+].[Cl-].COc1ccc2[nH]c3cc(CCN(C)Cc4ccccc4)ccc3c2c1"}, {"compound_id": 2127379, "pref_name": "MIRODENAFIL", "inchikey": "MIJFNYMSCFYZNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)", "smiles": "CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1"}, {"compound_id": 3237704, "pref_name": "4-[(4-NITROPHENYL)AZO]PYROCATECHOL", "inchikey": "DGOZWUSVOBKXNR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9N3O4/c16-11-6-3-9(7-12(11)17)14-13-8-1-4-10(5-2-8)15(18)19/h1-7,16-17H", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(O)C(O)=C2)C=C1"}, {"compound_id": 3213079, "pref_name": "6-METHYLOCTYL NONYL PHTHALATE", "inchikey": "IQEHDTICMJAPEW-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-4-6-7-8-9-10-15-20-29-25(27)23-18-13-14-19-24(23)26(28)30-21-16-11-12-17-22(3)5-2/h13-14,18-19,22H,4-12,15-17,20-21H2,1-3H3", "smiles": "O=C(OCCCCCCCCC)C=1C=CC=CC1C(=O)OCCCCCC(C)CC"}, {"compound_id": 3258097, "pref_name": "METHYL PERFLUOROPENTYL KETONE", "inchikey": "HWGNOHFZECDUBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F11O/c1-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h1H3", "smiles": "CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3254937, "pref_name": "TRIS(TRIETHYLENE GLYCOL) PHOSPHATE", "inchikey": "BONLISHREBVIRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39O13P/c19-1-4-23-7-10-26-13-16-29-32(22,30-17-14-27-11-8-24-5-2-20)31-18-15-28-12-9-25-6-3-21/h19-21H,1-18H2", "smiles": "OCCOCCOCCOP(=O)(OCCOCCOCCO)OCCOCCOCCO"}, {"compound_id": 3257634, "pref_name": "COPPER ACETATE", "inchikey": "UMRSVAKGZBVPKD-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H4O2.Cu/c1-2(3)4;/h1H3,(H,3,4);/p-1", "smiles": "[Cu].CC([O-])=O"}, {"compound_id": 3225683, "pref_name": "ZINC METHACRYLATE", "inchikey": "PIMBTRGLTHJJRV-UHFFFAOYSA-L", "smiles": "[Zn+2].CC(=C)C([O-])=O.CC(=C)C([O-])=O"}, {"compound_id": 3228776, "pref_name": "LF 2151", "inchikey": "ASDCLYXOQCGHNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10,15,19H,1-2H3,(H,20,21)", "smiles": "CC(C)(Oc1ccc(cc1)C(O)c2ccc(Cl)cc2)C(O)=O"}, {"compound_id": 3450423, "pref_name": "2-(PHENOXYMETHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "RNHSRYWWLMTXNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO3/c17-15-12-8-4-5-9-13(12)16-14(19-15)10-18-11-6-2-1-3-7-11/h1-9H,10H2", "smiles": "O=C1OC(=Nc2ccccc12)COc3ccccc3"}, {"compound_id": 3455291, "pref_name": "3-(3,5-DIMETHYLPHENOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "DLNAWUAXPGJJNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O/c1-12-7-13(2)9-17(8-12)26-19-18(10-14(3)24-25-19)15-5-4-6-16(11-15)20(21,22)23/h4-11H,1-3H3", "smiles": "Cc1cc(C)cc(Oc2nnc(C)cc2c3cccc(c3)C(F)(F)F)c1"}, {"compound_id": 3444213, "pref_name": "2-{2-[4-(5-BENZO[1,3]DIOXOL-5-YLMETHYL-4,5-DIHYDROISOXAZOL-3-YL)-PHENOXY]ETHYL}-5-ETHYLPYRIDINE", "inchikey": "BQWFTRZYCQLVQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N2O4/c1-2-18-3-7-21(27-16-18)11-12-29-22-8-5-20(6-9-22)24-15-23(32-28-24)13-19-4-10-25-26(14-19)31-17-30-25/h3-10,14,16,23H,2,11-13,15,17H2,1H3", "smiles": "CCc1ccc(CCOc2ccc(cc2)C3=NOC(Cc4ccc5OCOc5c4)C3)nc1"}, {"compound_id": 3233638, "pref_name": "IOTHALAMATE SODIUM, I-125", "inchikey": "BRURXUQQNNDAHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12I2N2O4/c1-4-6(11(18)15-3)8(13)10(16-5(2)17)9(14)7(4)12(19)20/h1-3H3,(H,15,18)(H,16,17)(H,19,20)", "smiles": "[Na+].CNC(=O)c1c(C)c(C([O-])=O)c(I)c(NC(C)=O)c1I"}, {"compound_id": 3223010, "pref_name": "(E)-(3,3-DIETHOXY-1-PROPENYL)BENZENE", "inchikey": "VYKDEWVAUWARRX-ZHACJKMWSA-N", "inchi": "InChI=1/C13H18O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-11,13H,3-4H2,1-2H3", "smiles": "CCOC(OCC)C=Cc1ccccc1"}, {"compound_id": 3254251, "pref_name": "3-METHYL-1-(1,1,1-TRICHLORO)BUT-3-ENYL ACETATE", "inchikey": "ZFIHZJPVRVOBFF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11Cl3O2/c1-5(2)4-7(8(9,10)11)13-6(3)12/h7H,1,4H2,2-3H3", "smiles": "O=C(OC(CC(=C)C)C(Cl)(Cl)Cl)C"}, {"compound_id": 2123437, "pref_name": "CHLORPHENTERMINE HYDROCHLORIDE", "inchikey": "WEJDYJKJPUPMLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClN.ClH/c1-10(2,12)7-8-3-5-9(11)6-4-8;/h3-6H,7,12H2,1-2H3;1H", "smiles": "CC(C)(N)Cc1ccc(Cl)cc1.Cl"}, {"compound_id": 3197671, "pref_name": "PERFLUORO-9-(TRIFLUOROMETHYL)DECANOIC ACID", "inchikey": "FTUYMACVNWCLNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11HF21O2/c12-2(13,1(33)34)4(15,16)6(19,20)8(23,24)9(25,26)7(21,22)5(17,18)3(14,10(27,28)29)11(30,31)32/h(H,33,34)", "smiles": "O=C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3249126, "pref_name": "3-(3-CYCLOHEXYL-3-HYDROXYPROPYL)-2,5-DIOXOIMIDAZOLIDINE-4-HEPTANOIC ACID", "inchikey": "ZIDQIOZJEJFMOH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)", "smiles": "OC(CCN1C(CCCCCCC(=O)O)C(=O)NC1=O)C2CCCCC2"}, {"compound_id": 3228513, "pref_name": "VERALOBINE", "inchikey": "XHILMTNXYVVWBM-VFJBVUPWSA-N", "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)CO)C"}, {"compound_id": 3258744, "pref_name": "DIBENZOTHIOPHENE 5,5-DIOXIDE", "inchikey": "IKJFYINYNJYDTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H", "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3S2(=O)=O"}, {"compound_id": 3257601, "pref_name": "1,5-PENTANEDIYL BIS[1-[(3,4-DIMETHOXYPHENYL)METHYL]-3,4-DIHYDRO-6,7-DIMETHOXY-1H-ISOQUINOLINE-2-PROPIONATE]", "inchikey": "KFNBBSMQNSQPPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C51H66N2O12/c1-56-42-14-12-34(28-44(42)58-3)26-40-38-32-48(62-7)46(60-5)30-36(38)16-20-52(40)22-18-50(54)64-24-10-9-11-25-65-51(55)19-23-53-21-17-37-31-47(61-6)49(63-8)33-39(37)41(53)27-35-13-15-43(57-2)45(29-35)59-4/h12-15,28-33,40-41H,9-11,16-27H2,1-8H3", "smiles": "O=C(OCCCCCOC(=O)CCN1CCC2=CC(OC)=C(OC)C=C2C1CC3=CC=C(OC)C(OC)=C3)CCN4CCC5=CC(OC)=C(OC)C=C5C4CC6=CC=C(OC)C(OC)=C6"}, {"compound_id": 3220925, "pref_name": "6-O-(4-HYDROXY-2-METHYLIDENEBUTANOYL)HEXOPYRANOSE (6-TULIPOSIDE A)", "inchikey": "NABVFHUVYXEKSQ-ZBGLXGBJSA-N", "inchi": "InChI=1S/C11H18O8/c1-5(2-3-12)10(16)18-4-6-7(13)8(14)9(15)11(17)19-6/h6-9,11-15,17H,1-4H2/t6-,7-,8+,9-,11-/m1/s1", "smiles": "C=C(CCO)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O"}, {"compound_id": 3217514, "pref_name": "BIS(P-NONYLPHENYL) HYDROGEN PHOSPHATE", "inchikey": "TUBPQDOOWCNEEE-UHFFFAOYSA-N", "inchi": "InChI=1/C30H47O4P/c1-3-5-7-9-11-13-15-17-27-19-23-29(24-20-27)33-35(31,32)34-30-25-21-28(22-26-30)18-16-14-12-10-8-6-4-2/h19-26H,3-18H2,1-2H3,(H,31,32)", "smiles": "O=P(O)(OC1=CC=C(C=C1)CCCCCCCCC)OC2=CC=C(C=C2)CCCCCCCCC"}, {"compound_id": 3453266, "pref_name": "(2-((6-CHLOROPYRIDIN-3-YL)METHOXY)PHENYL)(PIPERIDIN-1-YL)METHANONE", "inchikey": "JENUWGDKQKYWMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O2/c19-17-9-8-14(12-20-17)13-23-16-7-3-2-6-15(16)18(22)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2", "smiles": "Clc1ccc(COc2ccccc2C(=O)N3CCCCC3)cn1"}, {"compound_id": 3258640, "pref_name": "2,2'-((3-METHOXYPROPYL)IMINO)BISETHANOL", "inchikey": "WWFSTEZXAGUMLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO3/c1-12-8-2-3-9(4-6-10)5-7-11/h10-11H,2-8H2,1H3", "smiles": "COCCCN(CCO)CCO"}, {"compound_id": 3220212, "pref_name": "2(3H)-FURANONE, DIHYDRO-3-METHYLENE-  (", "inchikey": "GSLDEZOOOSBFGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2", "smiles": "C=C1CCOC1=O"}, {"compound_id": 3445601, "pref_name": "3-(6-ETHOXYBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "VGWPUESBTIGJAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N3O2S/c1-2-28-16-12-13-19-20(14-16)29-23(25-19)26-21(15-8-4-3-5-9-15)24-18-11-7-6-10-17(18)22(26)27/h3-14H,2H2,1H3", "smiles": "CCOc1ccc2nc(sc2c1)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3194497, "pref_name": "4-THIAZOLIDINONE, 3-ETHYL-5-(1-ETHYL-4(1H)-PYRIDINYLIDENE)-2-THIOXO-", "inchikey": "URVNGLXEYBEJIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2OS2/c1-3-13-7-5-9(6-8-13)10-11(15)14(4-2)12(16)17-10/h5-8H,3-4H2,1-2H3", "smiles": "CCN1C(=S)SC(=c2ccn(CC)cc2)C1=O"}, {"compound_id": 3211213, "pref_name": "DESOXYMETHYLTESTOSTERONE", "inchikey": "FRVHJVATKMIOPQ-PAPWGAKMSA-N", "inchi": "InChI=1S/C20H32O/c1-18-11-5-4-6-14(18)7-8-15-16(18)9-12-19(2)17(15)10-13-20(19,3)21/h4-5,14-17,21H,6-13H2,1-3H3/t14-,15-,16+,17+,18+,19+,20+/m1/s1", "smiles": "[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC=CC[C@]12C"}, {"compound_id": 3204655, "pref_name": "3,6,7-TRIMETHYLOCT-6-EN-1-OL", "inchikey": "GRAHDMHJZMMOHO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-9(2)11(4)6-5-10(3)7-8-12/h10,12H,5-8H2,1-4H3", "smiles": "OCCC(C)CCC(=C(C)C)C"}, {"compound_id": 3436377, "pref_name": "4-(5-CHLORO-1H-BENZO[D]IMIDAZOL-2-YL)-7-METHOXYTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "WYIMJQNXSFFSCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClN6O/c1-25-11-3-5-15-9(6-11)7-12(17-21-22-23-24(15)17)16-19-13-4-2-10(18)8-14(13)20-16/h2-8H,1H3,(H,19,20)", "smiles": "COc1ccc2c(c1)cc(c3nc4cc(Cl)ccc4[nH]3)c5nnnn25"}, {"compound_id": 3228138, "pref_name": "BENZENE, (TETRAPROPENYL) DERIVS.", "inchikey": "CTBMFGOSTWFQNC-HFBXSBKTSA-N", "inchi": "InChI=1/C18H22/c1-5-9-15-13-17(11-7-3)18(12-8-4)14-16(15)10-6-2/h5-14H,1-4H3", "smiles": "C(=CC)C=1C=C(C=CC)C(C=CC)=CC1C=CC"}, {"compound_id": 3451140, "pref_name": "3-(5-(4-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)-4HPYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "RZFOPKSLJAFGEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9FN4O2/c17-11-6-4-10(5-7-11)14-19-20-15(23-14)12-9-18-13-3-1-2-8-21(13)16(12)22/h1-9H", "smiles": "Fc1ccc(cc1)c2oc(nn2)C3=CN=C4C=CC=CN4C3=O"}, {"compound_id": 3233345, "pref_name": "BUTANAMIDE, N,N'-(2,5-DICHLORO-1,4-PHENYLENE)BIS[3-OXO-", "inchikey": "UTAJOMREBNYBAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Cl2N2O4/c1-7(19)3-13(21)17-11-5-10(16)12(6-9(11)15)18-14(22)4-8(2)20/h5-6H,3-4H2,1-2H3,(H,17,21)(H,18,22)", "smiles": "CC(=O)CC(=O)Nc1cc(Cl)c(NC(=O)CC(=O)C)cc1Cl"}, {"compound_id": 3247257, "pref_name": "2-ISOPENTYLCYCLOPENT-2-EN-1-ONE", "inchikey": "BVUSMSOTLWGFKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-8(2)6-7-9-4-3-5-10(9)11/h4,8H,3,5-7H2,1-2H3", "smiles": "CC(C)CCC1=CCCC1=O"}, {"compound_id": 3244653, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 5 EO", "inchikey": "IAESZKXJNQICDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-32-17-19-34-21-23-36-24-22-35-20-18-33-16-14-28(31)37-26-27(30)25-29/h27,29-30H,2-26H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3432357, "pref_name": "1-[5-(BENZO[D][1,3]DIOXOL-5-YL)-4,5-DIHYDRO-3-(NAPHTH-1-YL)-1H-PYRAZOL-1-YL]ETHANONE ", "inchikey": "QFOXTVJYKRBAOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O3/c1-14(25)24-20(16-9-10-21-22(11-16)27-13-26-21)12-19(23-24)18-8-4-6-15-5-2-3-7-17(15)18/h2-11,20H,12-13H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccc3OCOc3c2)c4cccc5ccccc45"}, {"compound_id": 3221253, "pref_name": "P-BROMO-A-CYCLOPROPYLBENZYL ALCOHOL", "inchikey": "PLVQKMYLBFYJHT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11BrO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7,10,12H,1-2H2", "smiles": "BrC1=CC=C(C=C1)C(O)C2CC2"}, {"compound_id": 3236776, "pref_name": "1,2,3,4,9,9-HEXACHLORO-6-(1,4,5,6,7,7-HEXACHLOROBICYCLO[2.2.1]HEPT-5-EN-2-YL)-1,4,4A,5,6,7,8,8A-OCTAHYDRO-1,4-METHANONAPHTHALENE", "inchikey": "RFCMCABFBMLNQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl12/c19-9-10(20)16(26)8(4-13(9,23)17(16,27)28)5-1-2-6-7(3-5)15(25)12(22)11(21)14(6,24)18(15,29)30/h5-8H,1-4H2", "smiles": "ClC1=C(Cl)C2(Cl)C(CC1(Cl)C2(Cl)Cl)C1CCC2C(C1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl"}, {"compound_id": 3258788, "pref_name": "1-METHYL-7-(1-METHYLPROPYL)NAPHTHALENE", "inchikey": "KMBFAEWMORJFOV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18/c1-4-11(2)14-9-8-13-7-5-6-12(3)15(13)10-14/h5-11H,4H2,1-3H3", "smiles": "C1=CC2=CC=C(C=C2C(=C1)C)C(C)CC"}, {"compound_id": 3199265, "pref_name": "N-(N-((PHENYLMETHOXY)CARBONYL)-L-PHENYLALANYL)-L-GLUTAMIC ACID", "inchikey": "SQXRAMCBXCVJQK-ROUUACIJSA-N", "inchi": "InChI=1S/C22H24N2O7/c25-19(26)12-11-17(21(28)29)23-20(27)18(13-15-7-3-1-4-8-15)24-22(30)31-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,27)(H,24,30)(H,25,26)(H,28,29)/t17-,18-/m0/s1", "smiles": "OC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O"}, {"compound_id": 2321787, "pref_name": "GRANOTAPIDE", "inchikey": "FPUQGCOBYOXAED-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3,(H,43,46)", "smiles": "CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1"}, {"compound_id": 2124376, "pref_name": "ISONIAZID", "inchikey": "QRXWMOHMRWLFEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)", "smiles": "NNC(=O)c1ccncc1"}, {"compound_id": 3210187, "pref_name": "POTASSIUM 2-HYDRAZONO-2,3-DIHYDRO-3-METHYLBENZOTHIAZOLE-5-SULPHONATE", "inchikey": "BTQPEECHFUDJPL-UHFFFAOYSA-M", "inchi": "InChI=1/C8H9N3O3S2.K/c1-11-6-4-5(16(12,13)14)2-3-7(6)15-8(11)10-9;/h2-4H,9H2,1H3,(H,12,13,14);/q;+1/p-1", "smiles": "[K+].O=S(=O)([O-])C1=CC=C2SC(=NN)N(C2=C1)C"}, {"compound_id": 3196538, "pref_name": "TRIMETHYLENEDIAMINETETRAACETIC ACID", "inchikey": "DMQQXDPCRUGSQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)", "smiles": "OC(=O)CN(CCCN(CC(O)=O)CC(O)=O)CC(O)=O"}, {"compound_id": 3218521, "pref_name": "TERBUTRYNSULFOXIDE", "inchikey": "LMUNBZZRYCNYLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15)", "smiles": "CCNc1nc(NC(C)(C)C)nc(n1)S(C)=O"}, {"compound_id": 3233308, "pref_name": "ISOOCTYL NONYL PHTHALATE", "inchikey": "VXRCCQHRKSLUGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H40O4/c1-4-5-6-7-8-9-14-19-28-24(26)22-17-12-13-18-23(22)25(27)29-20-15-10-11-16-21(2)3/h12-13,17-18,21H,4-11,14-16,19-20H2,1-3H3", "smiles": "CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C"}, {"compound_id": 3247308, "pref_name": "SULFURIC ACID, ZINC SALT (1:1), HEPTAHYDRATE", "inchikey": "RZLVQBNCHSJZPX-UHFFFAOYSA-L", "inchi": "InChI=1S/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2", "smiles": "O.O.O.O.O.O.O.[Zn++].[O-]S([O-])(=O)=O"}, {"compound_id": 3206675, "pref_name": "1,1-DIPHENYLOCTAN-1-OL", "inchikey": "YYJLLMXLZZGCBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O/c1-2-3-4-5-12-17-20(21,18-13-8-6-9-14-18)19-15-10-7-11-16-19/h6-11,13-16,21H,2-5,12,17H2,1H3", "smiles": "CCCCCCCC(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3195577, "pref_name": "4,8,11,15-TETRAAZAOCTADECANE-1,18-DIAMINE", "inchikey": "POXLCEVCOYIZNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H36N6/c15-5-1-7-17-9-3-11-19-13-14-20-12-4-10-18-8-2-6-16/h17-20H,1-16H2", "smiles": "NCCCNCCCNCCNCCCNCCCN"}, {"compound_id": 3197745, "pref_name": "TERT-BUTOXYCARBONYL-L-METHIONINE", "inchikey": "IMUSLIHRIYOHEV-ZETCQYMHSA-N", "inchi": "InChI=1/C10H19NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)", "smiles": "CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O"}, {"compound_id": 3195439, "pref_name": "SODIUM 1,4-DIAMINO-9,10-DIHYDRO-9,10-DIOXO-3-PHENOXYANTHRACENE-2-SULPHONATE", "inchikey": "VEDWALQVJHMFCC-UHFFFAOYSA-M", "inchi": "InChI=1/C20H14N2O6S.Na/c21-15-13-14(18(24)12-9-5-4-8-11(12)17(13)23)16(22)20(29(25,26)27)19(15)28-10-6-2-1-3-7-10;/h1-9H,21-22H2,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=C(OC=4C=CC=CC4)C(N)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3450463, "pref_name": "BIPHENYL-4-YL((2S,3R)-3-(3-NITROPHENYL)OXIRAN-2-YL)METHANONE", "inchikey": "UVFFRNRAVYHWEC-NHCUHLMSSA-N", "inchi": "InChI=1S/C21H15NO4/c23-19(16-11-9-15(10-12-16)14-5-2-1-3-6-14)21-20(26-21)17-7-4-8-18(13-17)22(24)25/h1-13,20-21H/t20-,21-/m1/s1", "smiles": "[O-][N+](=O)c1cccc(c1)[C@H]2O[C@@H]2C(=O)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3249910, "pref_name": "2',4'-DIHYDROXYPROPIOPHENONE", "inchikey": "LLBBBYLDTDJMNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-2-8(11)7-4-3-6(10)5-9(7)12/h3-5,10,12H,2H2,1H3", "smiles": "CCC(=O)c1c(O)cc(O)cc1"}, {"compound_id": 3258155, "pref_name": "TRISODIUM 4-AMINO-5-HYDROXY-3-[[4'-[(4-HYDROXYPHENYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "UFFIYJABIVVDGX-UHFFFAOYSA-K", "inchi": "InChI=1/C36H29N7O13S3.3Na/c1-55-28-15-19(3-13-26(28)40-38-22-5-9-24(44)10-6-22)20-4-14-27(29(16-20)56-2)41-42-34-30(58(49,50)51)17-21-18-31(59(52,53)54)35(36(45)32(21)33(34)37)43-39-23-7-11-25(12-8-23)57(46,47)48;;;/h3-18,44-45H,37H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(C=C4OC)C=5C=CC(N=NC6=CC=C(O)C=C6)=C(OC)C5)C3N)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3450429, "pref_name": "2-((4-CHLOROPHENOXY)METHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "LWYRDBJQPNIMAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClNO3/c16-10-5-7-11(8-6-10)19-9-14-17-13-4-2-1-3-12(13)15(18)20-14/h1-8H,9H2", "smiles": "Clc1ccc(OCC2=Nc3ccccc3C(=O)O2)cc1"}, {"compound_id": 3249543, "pref_name": "14-ETHYL-12,13-DIHYDROXY-4-(5-HYDROXY-4-METHOXY-4,6-DIMETHYLOXAN-2-YL)OXY-5-(HYDROXYMETHYL)-6-[3-HYDROXY-6-METHYL-4-(METHYLAMINO)OXAN-2-YL]OXY-7-METHOXY-3,7,9,11,13-PENTAMETHYL-OXACYCLOTETRADECANE-2,10-DIONE  (CLARITHROMYCIN MET 5 -749)", "inchikey": "WISKJJLDFBWKCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H67NO14/c1-13-25-37(9,45)30(42)20(4)27(40)18(2)15-36(8,47-12)32(52-34-28(41)24(38-10)14-19(3)48-34)23(17-39)29(21(5)33(44)50-25)51-26-16-35(7,46-11)31(43)22(6)49-26/h18-26,28-32,34,38-39,41-43,45H,13-17H2,1-12H3", "smiles": "O(C3OC(C)CC(C3O)NC)C1C(CC(C)C(C(C)C(C(C(CC)OC(C(C)C(C1CO)OC2OC(C)C(C(C2)(C)OC)O)=O)(C)O)O)=O)(C)OC"}, {"compound_id": 3243055, "pref_name": "DECANEDIOIC ACID-4,4-(1,3-PROPANEDIYLBIS(OXY))BIS(BENZOIC ACID) COPOLYMER", "inchikey": "VBISQLWPGDULSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O6/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H,18,19)(H,20,21)", "smiles": "OC(=O)CCCCCCCCC(O)=O.OC(=O)c1ccc(OCCCOc2ccc(cc2)C(O)=O)cc1"}, {"compound_id": 3459117, "pref_name": "1-(5-CHLORO-2-HYDROXYPHENYL)-3-(2-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "OZKSXJSJFXQLSC-FNORWQNLSA-N", "inchi": "InChI=1S/C15H11ClO3/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,17,19H/b7-5+", "smiles": "Oc1ccccc1\\C=C\\C(=O)c2cc(Cl)ccc2O"}, {"compound_id": 3244785, "pref_name": "GLUTAMATE-SEMIALDEHYDE", "inchikey": "KABXUUFDPUOJMW-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1", "smiles": "N[C@@H](CCC=O)C(=O)O"}, {"compound_id": 3257888, "pref_name": "3-[(2-AMINOETHYL)AMINO]PROPIONONITRILE", "inchikey": "NSQSYCXRUVZPKI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11N3/c6-2-1-4-8-5-3-7/h8H,1,3-5,7H2", "smiles": "N#CCCNCCN"}, {"compound_id": 3438106, "pref_name": "N'-(3-(METHYLTHIO)BENZYLIDENE)HEXA-2,4-DIENEHYDRAZIDE", "inchikey": "KPPXTNVZSNTJBP-TVOFJVDFSA-N", "inchi": "InChI=1S/C14H16N2OS/c1-3-4-5-9-14(17)16-15-11-12-7-6-8-13(10-12)18-2/h3-11H,1-2H3,(H,16,17)/b4-3+,9-5+,15-11+", "smiles": "CSc1cccc(\\C=N\\NC(=O)\\C=C\\C=C\\C)c1"}, {"compound_id": 3457447, "pref_name": "1-(4-CHLOROPHENYL)-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "TYGGDCSRJAJBJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14ClN7O2S/c23-14-3-5-15(6-4-14)27-21(31)28-16-7-8-18-17(10-16)20(26-12-25-18)33-22-30-29-19(32-22)13-2-1-9-24-11-13/h1-12H,(H2,27,28,31)", "smiles": "Clc1ccc(NC(=O)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2)cc1"}, {"compound_id": 3239684, "pref_name": "1,2,5-TRIMETHYLHEPT-4-ENYL ACETATE", "inchikey": "CSFVAOLXWVTPMR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-6-9(2)7-8-10(3)11(4)14-12(5)13/h7,10-11H,6,8H2,1-5H3", "smiles": "O=C(OC(C)C(C)CC=C(C)CC)C"}, {"compound_id": 3222661, "pref_name": "GALLOYLPAEONIFLORIN", "inchikey": "KLFIUQCKSSAFFU-ANNBSXMPSA-N", "smiles": "C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O"}, {"compound_id": 3211676, "pref_name": "SODIUM 5-(1-CYCLOHEXEN-1-YL)-5-ETHYLBARBITURATE", "inchikey": "MWLSTMSXTADQCI-UHFFFAOYSA-M", "inchi": "InChI=1/C12H16N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1", "smiles": "[Na+].CCC1(C(=O)NC(=NC1=O)[O-])C2=CCCCC2"}, {"compound_id": 3212002, "pref_name": "ISOPROPYL ISOVALERATE", "inchikey": "ZOIRKXLFEHOVER-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3", "smiles": "CC(C)CC(=O)OC(C)C"}, {"compound_id": 3257162, "pref_name": "2-[(2,4-DIAMINOPHENYL)AZO]-4,6-DINITROPHENOL", "inchikey": "KGFWCOLRCHLEOH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10N6O5/c13-6-1-2-9(8(14)3-6)15-16-10-4-7(17(20)21)5-11(12(10)19)18(22)23/h1-5,19H,13-14H2", "smiles": "O=[N+]([O-])C1=CC(N=NC2=CC=C(N)C=C2N)=C(O)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3261097, "pref_name": "BUTYRIC ACID, MANGANESE SALT", "inchikey": "JIBLHSNEQAYSEY-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8O2.Mn/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+2", "smiles": "[Mn].CCCC(O)=O"}, {"compound_id": 3240922, "pref_name": "(Z)-5-(BUT-2-ENYL)-2-METHYLPYRIDINE", "inchikey": "BLUFNCNDYMJKFL-ARJAWSKDSA-N", "inchi": "InChI=1/C10H13N/c1-3-4-5-10-7-6-9(2)11-8-10/h3-4,6-8H,5H2,1-2H3", "smiles": "CC=C/Cc1ccc(C)nc1"}, {"compound_id": 3247922, "pref_name": "DEXAMETHASONE ACEFURATE", "inchikey": "DDIWRLSEGOVQQD-BJRLRHTOSA-N", "inchi": "InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)COC(C)=O"}, {"compound_id": 3451099, "pref_name": "3-(3-(4-(DIMETHYLAMINO)PHENYL)-1-ISONICOTINOYL-1H-PYRAZOL-5-YL)-2H-CHROMEN-2-ONE", "inchikey": "DOPYMXMJYHNUCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N4O3/c1-29(2)20-9-7-17(8-10-20)22-16-23(30(28-22)25(31)18-11-13-27-14-12-18)21-15-19-5-3-4-6-24(19)33-26(21)32/h3-16H,1-2H3", "smiles": "CN(C)c1ccc(cc1)c2cc(C3=Cc4ccccc4OC3=O)n(n2)C(=O)c5ccncc5"}, {"compound_id": 3443256, "pref_name": "2-(6,7-DIFLUORO-3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)-N-PHENYLACETAMIDE", "inchikey": "IFAWRZWHPGMOHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13F2N3O2/c1-10-17(24)22(9-16(23)21-11-5-3-2-4-6-11)15-8-13(19)12(18)7-14(15)20-10/h2-8H,9H2,1H3,(H,21,23)", "smiles": "CC1=Nc2cc(F)c(F)cc2N(CC(=O)Nc3ccccc3)C1=O"}, {"compound_id": 3204925, "pref_name": "L-CYSTINE", "inchikey": "LEVWYRKDKASIDU-IMJSIDKUSA-N", "inchi": "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1", "smiles": "N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O"}, {"compound_id": 3236202, "pref_name": "6-METHYLBENZOFURAN", "inchikey": "QVPSBOGQLOSHJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6H,1H3", "smiles": "Cc1cc2c(cco2)cc1"}, {"compound_id": 3450456, "pref_name": "BIPHENYL-4-YL((2S,3R)-3-(3-CHLOROPHENYL)OXIRAN-2-YL)METHANONE", "inchikey": "FWXUPVJJSUXSBC-NHCUHLMSSA-N", "inchi": "InChI=1S/C21H15ClO2/c22-18-8-4-7-17(13-18)20-21(24-20)19(23)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13,20-21H/t20-,21-/m1/s1", "smiles": "Clc1cccc(c1)[C@H]2O[C@@H]2C(=O)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3445888, "pref_name": "5-(4-HYDROXY-3-METHOXY-PHENYL)-3-{[5-(4-HYDROXY-3-METHOXY-PHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL](4-NITRO-PHENYLAZO)METHYL}-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "ODJJELUHBZQJJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N7O6/c1-39-25-11-15(3-9-23(25)35)19-13-21(31-29-19)27(33-28-17-5-7-18(8-6-17)34(37)38)22-14-20(30-32-22)16-4-10-24(36)26(12-16)40-2/h3-12,19-20,28-30,35-36H,13-14H2,1-2H3", "smiles": "COc1cc(ccc1O)C2CC(=NN2)C(=NNc3ccc(cc3)[N+](=O)[O-])C4=NNC(C4)c5ccc(O)c(OC)c5"}, {"compound_id": 3200941, "pref_name": "N,N'-DILINOLEOYLETHYLENEDIAMINE", "inchikey": "SRGYBLJHKNFHPU-MAZCIEHSSA-N", "inchi": "InChI=1S/C38H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-36H2,1-2H3,(H,39,41)(H,40,42)/b13-11-,14-12-,19-17-,20-18-", "smiles": "CCCCC/C=CC/C=CCCCCCCCC(=O)NCCNC(=O)CCCCCCC/C=CC/C=CCCCCC"}, {"compound_id": 3220622, "pref_name": "1-METHYL-3-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)ALLYL PHENYLACETATE", "inchikey": "JLOVXOSAZQUCOT-OUKQBFOZSA-N", "inchi": "InChI=1/C21H28O2/c1-16-9-8-14-21(3,4)19(16)13-12-17(2)23-20(22)15-18-10-6-5-7-11-18/h5-7,9-13,17,19H,8,14-15H2,1-4H3", "smiles": "O=C(OC(C=CC1C(=CCCC1(C)C)C)C)CC=2C=CC=CC2"}, {"compound_id": 3201014, "pref_name": "3-AMINO-N-METHYLBENZYLAMINE", "inchikey": "HBLPYXIZPMDWIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6,9H2,1H3", "smiles": "CNCc1cccc(N)c1"}, {"compound_id": 3251419, "pref_name": "BIS(3,5,5-TRIMETHYLHEXYL) QUINOXALINE-2,3-DICARBOXYLATE", "inchikey": "XDCPLQCYKINKST-UHFFFAOYSA-N", "inchi": "InChI=1/C28H42N2O4/c1-19(17-27(3,4)5)13-15-33-25(31)23-24(30-22-12-10-9-11-21(22)29-23)26(32)34-16-14-20(2)18-28(6,7)8/h9-12,19-20H,13-18H2,1-8H3", "smiles": "O=C(OCCC(C)CC(C)(C)C)C1=NC=2C=CC=CC2N=C1C(=O)OCCC(C)CC(C)(C)C"}, {"compound_id": 3446280, "pref_name": "3-(3,4-DIMETHOXYPHENYL)-1-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZIN-2(4H)-YL)PHENYL)PROP-2-EN-1-ONE", "inchikey": "DIISTXMUFLSLKJ-OQLLNIDSSA-N", "inchi": "InChI=1S/C28H25N3O5S/c1-18-28-27(22-7-5-6-8-26(22)37(33,34)30(28)2)29-31(18)21-13-11-20(12-14-21)23(32)15-9-19-10-16-24(35-3)25(17-19)36-4/h5-17H,1-4H3/b15-9+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)n3nc4c5ccccc5S(=O)(=O)N(C)c4c3C)cc1OC"}, {"compound_id": 3441591, "pref_name": "(E)-13-(BENZYLOXYIMINO)AZACYCLOHEXADECAN-2-ONE", "inchikey": "OQPBTEVPQOWRFI-DARPEHSRSA-N", "inchi": "InChI=1S/C22H34N2O2/c25-22-17-11-6-4-2-1-3-5-10-15-21(16-12-18-23-22)24-26-19-20-13-8-7-9-14-20/h7-9,13-14H,1-6,10-12,15-19H2,(H,23,25)/b24-21+", "smiles": "O=C1CCCCCCCCCC\\C(=N/OCc2ccccc2)\\CCCN1"}, {"compound_id": 2318940, "pref_name": "BEROTRALSTAT", "inchikey": "UXNXMBYCBRBRFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)", "smiles": "N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1"}, {"compound_id": 3233905, "pref_name": "N-DODECYLGLYCINE HYDROCHLORIDE", "inchikey": "HPYQMMRAJGWWHU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H29NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14(16)17;/h15H,2-13H2,1H3,(H,16,17);1H", "smiles": "Cl.O=C(O)CNCCCCCCCCCCCC"}, {"compound_id": 3226431, "pref_name": "35-HYDROXY-3,6,9,12,15,18,21,24,27,30,33-UNDECAOXAPENTATRIACONTYL DODECANOATE", "inchikey": "VYMFQAYLNYQHER-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3197031, "pref_name": "2,3-DICHLORO-6-HYDROXYBENZENESULPHONIC ACID", "inchikey": "FSTQUJXSIMAQQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2O4S/c7-3-1-2-4(9)6(5(3)8)13(10,11)12/h1-2,9H,(H,10,11,12)", "smiles": "Oc1ccc(Cl)c(Cl)c1S(=O)(=O)O"}, {"compound_id": 2321262, "pref_name": "PRUVANSERIN", "inchikey": "AQRLDDAFYYAIJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2", "smiles": "N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12"}, {"compound_id": 3259115, "pref_name": "2-(AMINOCARBONYL)IODOBENZOIC ACID", "inchikey": "TYEABEDSZWWXRE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6INO2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,10,12)", "smiles": "O=C(I)C=1C=CC=CC1C(=O)N"}, {"compound_id": 3231287, "pref_name": "1-(2-AMINO(1,1'-BIPHENYL)-4-YL)ETHAN-1-ONE", "inchikey": "RFHQDKCYTRLWBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-10(16)12-7-8-13(14(15)9-12)11-5-3-2-4-6-11/h2-9H,15H2,1H3", "smiles": "CC(=O)c1ccc(c(N)c1)c1ccccc1"}, {"compound_id": 2321380, "pref_name": "MIANSERIN HYDROCHLORIDE", "inchikey": "YNPFMWCWRVTGKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H", "smiles": "CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl"}, {"compound_id": 3435134, "pref_name": "(S)-1-((10-BROMO-2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "IZUTWKFKUGEKHR-SFHVURJKSA-N", "inchi": "InChI=1S/C24H27BrN2O5/c1-29-19-8-13-14-9-20(30-2)22(32-4)11-16(14)23(25)17(15(13)10-21(19)31-3)12-27-7-5-6-18(27)24(26)28/h8-11,18H,5-7,12H2,1-4H3,(H2,26,28)/t18-/m0/s1", "smiles": "COc1cc2c(Br)c(CN3CCC[C@H]3C(=O)N)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3194107, "pref_name": "CHLORO(2-METHYL-2-PHENYLPROPYL)MAGNESIUM", "inchikey": "BXKYFONHSSFLKR-UHFFFAOYSA-M", "inchi": "InChI=1/C10H13.ClH.Mg/c1-10(2,3)9-7-5-4-6-8-9;;/h4-8H,1H2,2-3H3;1H;/q;;+1/p-1/rC10H13ClMg/c1-10(2,8-12-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3", "smiles": "CC(C)(C[Mg]Cl)c1ccccc1"}, {"compound_id": 3240876, "pref_name": "2,5-DIMETHOXY-4-(P-TOLYLTHIO)ANILINE", "inchikey": "AXYUSGZRCTVXRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO2S/c1-10-4-6-11(7-5-10)19-15-9-13(17-2)12(16)8-14(15)18-3/h4-9H,16H2,1-3H3", "smiles": "COc1cc(Sc2ccc(C)cc2)c(OC)cc1N"}, {"compound_id": 3437008, "pref_name": "5-(2-METHOXYPHENYL)-3-(4-MORPHOLINOPHENYL)-1-PROPANOYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "XTBGFBSVXBIPFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O3/c1-3-23(27)26-21(19-6-4-5-7-22(19)28-2)16-20(24-26)17-8-10-18(11-9-17)25-12-14-29-15-13-25/h4-11,21H,3,12-16H2,1-2H3", "smiles": "CCC(=O)N1N=C(CC1c2ccccc2OC)c3ccc(cc3)N4CCOCC4"}, {"compound_id": 3200943, "pref_name": "1,2-BIS(6-METHYL-2-PYRIDYL)ETHANEDIOL", "inchikey": "BQACYHPDFUQUCV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16N2O2/c1-9-5-3-7-11(15-9)13(17)14(18)12-8-4-6-10(2)16-12/h3-8,13-14,17-18H,1-2H3", "smiles": "OC(C1=NC(=CC=C1)C)C(O)C2=NC(=CC=C2)C"}, {"compound_id": 3458455, "pref_name": "N-[(1S)-2-({(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)BENZYL]-2-OXOETHYL}AMINO)-1-BENZYL-2-OXOETHYL]BENZAMIDE", "inchikey": "ZSFPNCCMRAHJSA-NTZARQNWSA-N", "inchi": "InChI=1S/C28H28N4O6S/c29-26(34)22(15-19-11-13-20(14-12-19)24-17-25(33)32-39(24,37)38)30-28(36)23(16-18-7-3-1-4-8-18)31-27(35)21-9-5-2-6-10-21/h1-14,22-24H,15-17H2,(H2,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-,23-,24?/m0/s1", "smiles": "NC(=O)[C@H](Cc1ccc(cc1)C2CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4"}, {"compound_id": 3428871, "pref_name": "6-(3-FLUORO-PHENYL)-5-(4-METHANESULFONYL-PHENYL)-2-METHYL-THIAZOLO[3,2-B][1,2,4]TRIAZOLE ", "inchikey": "SADKAPNDXBMKPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14FN3O2S2/c1-11-20-18-22(21-11)16(13-4-3-5-14(19)10-13)17(25-18)12-6-8-15(9-7-12)26(2,23)24/h3-10H,1-2H3", "smiles": 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"InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)", "smiles": "Nc1ccc2nc[nH]c2c1"}, {"compound_id": 3431678, "pref_name": "(Z)-2-[(3,4,5-TRIMETHOXYPHENYL)METHYLENE]-4,6-DIHYDROXY-3(2H)-BENZOFURANONE ", "inchikey": "YRZCWZZZVWAACE-PQMHYQBVSA-N", "inchi": "InChI=1S/C18H16O7/c1-22-14-5-9(6-15(23-2)18(14)24-3)4-13-17(21)16-11(20)7-10(19)8-12(16)25-13/h4-8,19-20H,1-3H3/b13-4-", "smiles": "COc1cc(\\C=C\\2/Oc3cc(O)cc(O)c3C2=O)cc(OC)c1OC"}, {"compound_id": 3242486, "pref_name": "DI-SEC-BUTYLPHENOL", "inchikey": "ROOPEIGRBDVOKP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-5-10(3)12-8-7-9-13(15)14(12)11(4)6-2/h7-11,15H,5-6H2,1-4H3", "smiles": "OC1=CC=CC(=C1C(C)CC)C(C)CC"}, {"compound_id": 3239273, "pref_name": "(E)-N,N,N',N'-TETRAETHYL-2-BUTENE-1,4-DIAMINE", "inchikey": "GTSWSDCAOQCBEH-MDZDMXLPSA-N", "inchi": "InChI=1/C12H26N2/c1-5-13(6-2)11-9-10-12-14(7-3)8-4/h9-10H,5-8,11-12H2,1-4H3", "smiles": "C(=CCN(CC)CC)CN(CC)CC"}, {"compound_id": 3200094, "pref_name": "CIS-A,4-DIMETHYLCYCLOHEXANEMETHANOL", "inchikey": "KAUADGCMTGZSPE-FZUZSOMASA-N", "inchi": "InChI=1/C9H18O/c1-7-3-5-9(6-4-7)8(2)10/h7-10H,3-6H2,1-2H3", "smiles": "OC(C)C1CCC(C)CC1"}, {"compound_id": 3221735, "pref_name": "3'-AZIDO-3'-DEOXYTHYMIDINE", "inchikey": "HBOMLICNUCNMMY-XLPZGREQSA-N", "inchi": "InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1", "smiles": "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]"}, {"compound_id": 3193846, "pref_name": "NICKEL CARBONYL", "inchikey": "AWDHUGLHGCVIEG-UHFFFAOYSA-N", "inchi": "InChI=1S/4CO.Ni/c4*1-2;", "smiles": "[Ni].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]"}, {"compound_id": 3245279, "pref_name": "C12 ALCOHOL, 6 EO 1 T-BUO", "inchikey": "YRGXWFWQPGYKQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O8/c1-28(2,3)36-16-13-11-9-7-5-4-6-8-10-12-15-30-18-20-32-22-24-34-26-27-35-25-23-33-21-19-31-17-14-29/h29H,4-27H2,1-3H3", "smiles": "CC(C)(C)OCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2319025, "pref_name": "AGANEPAG ISOPROPYL", "inchikey": "GKRBCKDGBDUAIQ-URXFXBBRSA-N", "inchi": "InChI=1S/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19(2)3/h11-14,16-17,19,21,24,29H,4-10,15,18H2,1-3H3/t21-,24-/m0/s1", "smiles": "CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)OC(C)C)s2)cc1"}, {"compound_id": 3438003, "pref_name": "2-(2-BROMOBENZYLTHIO)-4-(4-BROMOPHENYL)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "RFHRVIYOZXBFDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11Br2N3OS/c19-13-7-5-11(6-8-13)16-14(9-21)17(24)23-18(22-16)25-10-12-3-1-2-4-15(12)20/h1-8H,10H2,(H,22,23,24)", "smiles": "Brc1ccc(cc1)C2=C(C#N)C(=O)NC(=N2)SCc3ccccc3Br"}, {"compound_id": 3449577, "pref_name": "N,N'-(3,3'-(HEPTANE-1,7-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "RDIPHPQKELWTIH-AMLXCYGQSA-N", "inchi": "InChI=1S/C25H32Cl2N10O4/c26-22-8-6-20(16-28-22)18-34-14-12-32(24(34)30-36(38)39)10-4-2-1-3-5-11-33-13-15-35(25(33)31-37(40)41)19-21-7-9-23(27)29-17-21/h6-9,16-17H,1-5,10-15,18-19H2/b30-24+,31-25+", "smiles": "[O-][N+](=O)\\N=C\\1/N(CCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3218929, "pref_name": "3(2H)-BENZOFURANONE, 6,7-DIHYDROXY-", "inchikey": "ZDHCVQNIRWDINX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O4/c9-5-2-1-4-6(10)3-12-8(4)7(5)11/h1-2,9,11H,3H2", "smiles": "Oc1c(O)c2c(cc1)C(=O)CO2"}, {"compound_id": 3219826, "pref_name": "2-[[4-[(2-CYANOETHYL)ETHYLAMINO]PHENYL]AZO]-5-(PHENYLAZO)THIOPHENE-3-CARBONITRILE", "inchikey": "CUQJFZXXXTYBNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H19N7S/c1-2-29(14-6-13-23)20-11-9-19(10-12-20)26-28-22-17(16-24)15-21(30-22)27-25-18-7-4-3-5-8-18/h3-5,7-12,15H,2,6,14H2,1H3", "smiles": "N#CC=1C=C(N=NC=2C=CC=CC2)SC1N=NC3=CC=C(C=C3)N(CC)CCC#N"}, {"compound_id": 3204376, "pref_name": "2,3-DIMETHYLPENTAN-3-OL", "inchikey": "RFZHJHSNHYIRNE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O/c1-5-7(4,8)6(2)3/h6,8H,5H2,1-4H3", "smiles": "OC(C)(CC)C(C)C"}, {"compound_id": 3449633, "pref_name": "(S)-6-CHLORO-N2-METHYL-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "AHOWMTLUNICVQC-QMMMGPOBSA-N", "inchi": "InChI=1S/C12H14ClN5/c1-8(9-6-4-3-5-7-9)15-12-17-10(13)16-11(14-2)18-12/h3-8H,1-2H3,(H2,14,15,16,17,18)/t8-/m0/s1", "smiles": "CNc1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1"}, {"compound_id": 3257643, "pref_name": "NITARSONE", "inchikey": "FUUFQLXAIUOWML-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)", "smiles": "O[As](=O)(O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3239820, "pref_name": "SODIUM 2-[[3-[(8-ACETAMIDO-2-HYDROXY-1-NAPHTHYL)AZO]-4-HYDROXYPHENYL]SULPHONYL]ETHYL SULPHATE", "inchikey": "JLNGXBGSVRPDNM-UHFFFAOYSA-M", "inchi": "InChI=1/C20H19N3O9S2.Na/c1-12(24)21-15-4-2-3-13-5-7-18(26)20(19(13)15)23-22-16-11-14(6-8-17(16)25)33(27,28)10-9-32-34(29,30)31;/h2-8,11,25-26H,9-10H2,1H3,(H,21,24)(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=C(NC=1C=CC=C2C=CC(O)=C(N=NC3=CC(=CC=C3O)S(=O)(=O)CCOS(=O)(=O)[O-])C21)C"}, {"compound_id": 3232982, "pref_name": "1,3,5-TRIAZINE, 2,4,6-TRI-2-PYRIDINYL-", "inchikey": "KMVWNDHKTPHDMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N6/c1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15/h1-12H", "smiles": "c1cnc(cc1)c1nc(nc(n1)c1ncccc1)c1ncccc1"}, {"compound_id": 3243173, "pref_name": "BENZENESULFONIC ACID, 4-[[5-CYANO-1,6-DIHYDRO-2-HYDROXY-1-(3-METHOXYPROPYL)-4-METHYL-6-OXO-3-PYRIDINYL]AZO]-, PHENYL ESTER", "inchikey": "IVDHIAHFWNYAOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4O6S/c1-16-20(15-24)22(28)27(13-6-14-32-2)23(29)21(16)26-25-17-9-11-19(12-10-17)34(30,31)33-18-7-4-3-5-8-18/h3-5,7-12,25H,6,13-14H2,1-2H3/b26-21-", "smiles": "COCCCN1C(=O)/C(=NNc2ccc(cc2)S(=O)(=O)Oc2ccccc2)/C(=C(C#N)C1=O)C"}, {"compound_id": 3257654, "pref_name": "1,2,4,8,9-PENTACHLORODIBENZOFURAN", "inchikey": "ZSPAPWGNAGTCCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-2-7-8(10(4)16)9-11(17)5(14)3-6(15)12(9)18-7/h1-3H", "smiles": "ClC1=C2OC3=CC=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1"}, {"compound_id": 3248980, "pref_name": "O,O'-DIBROMOBIBENZYL", "inchikey": "CVGGCYQDKJYOCA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12Br2/c15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16/h1-8H,9-10H2", "smiles": "BrC=1C=CC=CC1CCC=2C=CC=CC2Br"}, {"compound_id": 3244859, "pref_name": "4-METHOXYAZOBENZENE", "inchikey": "LGCRPKOHRIXSEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c1-16-13-9-7-12(8-10-13)15-14-11-5-3-2-4-6-11/h2-10H,1H3", "smiles": "COc1ccc(cc1)N=Nc1ccccc1"}, {"compound_id": 3210226, "pref_name": "1-AMINO-3-CHLOROPROPAN-2-OL", "inchikey": "CYJBWQFWXJKKMS-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8ClNO/c4-1-3(6)2-5/h3,6H,1-2,5H2", "smiles": "ClCC(O)CN"}, {"compound_id": 3200860, "pref_name": "1,1,3,3-TETRAETHOXYPROPANE", "inchikey": "KVJHGPAAOUGYJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O4/c1-5-12-10(13-6-2)9-11(14-7-3)15-8-4/h10-11H,5-9H2,1-4H3", "smiles": "CCOC(CC(OCC)OCC)OCC"}, {"compound_id": 3435490, "pref_name": "METHYL 4-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)BUT-2-ENOATE", "inchikey": "HVIAOXAHSJYMKX-AATRIKPKSA-N", "inchi": "InChI=1S/C18H18FN3O4S2/c1-18(2,3)15-21-22(17(24)26-15)12-9-11-13(8-10(12)19)28-16(20-11)27-7-5-6-14(23)25-4/h5-6,8-9H,7H2,1-4H3/b6-5+", "smiles": "COC(=O)\\C=C\\CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1"}, {"compound_id": 3250248, "pref_name": "A,A,A-TRIFLUORO-4-TOLUONITRILE", "inchikey": "DRNJIKRLQJRKMM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H", "smiles": "N#CC1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3198077, "pref_name": "M-ANISALDEHYDE, 6-HYDROXY-", "inchikey": "FZHSPPYCNDYIKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3", "smiles": "COc1cc(C=O)c(O)cc1"}, {"compound_id": 3234943, "pref_name": "2-CHLOROISOBUTYRYL CHLORIDE", "inchikey": "DTZKVZKYSZUBAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl2O/c1-4(2,6)3(5)7/h1-2H3", "smiles": "CC(C)(Cl)C(Cl)=O"}, {"compound_id": 2123151, "pref_name": "BELINOSTAT", "inchikey": "NCNRHFGMJRPRSK-MDZDMXLPSA-N", "inchi": "InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+", "smiles": "O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO"}, {"compound_id": 2126683, "pref_name": "FASUDIL", "inchikey": "NGOGFTYYXHNFQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2", "smiles": "O=S(=O)(c1cccc2cnccc12)N1CCCNCC1"}, {"compound_id": 3196810, "pref_name": "5-ETHYL-2-PYRIDINEETHANOL", "inchikey": "OUJMXIPHUCDRAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-2-8-3-4-9(5-6-11)10-7-8/h3-4,7,11H,2,5-6H2,1H3", "smiles": "CCc1cnc(CCO)cc1"}, {"compound_id": 3195711, "pref_name": "BENZENESULFONIC ACID, 2,2'-(1,2-ETHENEDIYL)BIS[5-[[4-[BIS(2-HYDROXYETHYL)AMINO]-6-[(4-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-, DIPOTASSIUM DISODIUM SALT", "inchikey": "RPHSYODFTDVORM-UHFFFAOYSA-J", "inchi": "InChI=1S/C40H44N12O16S4/c53-19-15-51(16-20-54)39-47-35(41-27-7-11-31(12-8-27)69(57,58)59)45-37(49-39)43-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-9-13-32(14-10-28)70(60,61)62/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+", "smiles": "[Na+].[Na+].[K+].[K+].OCCN(CCO)c1nc(Nc2ccc(cc2)S(=O)(=O)[O-])nc(Nc2ccc(/C=C/c3c(cc(Nc4nc(Nc5ccc(cc5)S(=O)(=O)[O-])nc(n4)N(CCO)CCO)cc3)S(=O)(=O)[O-])c(c2)S(=O)(=O)[O-])n1"}, {"compound_id": 3431748, "pref_name": 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3459024, "pref_name": "2-(3-PHENYLPROPYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "PWBORPXUUJFWAE-WQLSENKSSA-N", "inchi": "InChI=1S/C10H13N3S/c11-10(14)13-12-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2,(H3,11,13,14)/b12-8-", "smiles": "NC(=S)N\\N=C/CCc1ccccc1"}, {"compound_id": 3456338, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(5-METHOXYISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "FUJMQKJHZWNYGR-XTQSDGFTSA-N", "inchi": "InChI=1S/C21H22N2O4/c1-14-9-10-15(2)19(11-14)26-13-16-7-5-6-8-17(16)21(23-25-4)18-12-20(24-3)27-22-18/h5-12H,13H2,1-4H3/b23-21+", "smiles": "CO\\N=C(\\c1cc(OC)on1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3256938, "pref_name": "5-METHYL-1H-BENZOTRIAZOLE", "inchikey": "LRUDIIUSNGCQKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)", "smiles": "Cc1ccc2[nH]nnc2c1"}, {"compound_id": 3250531, "pref_name": "2-CYCLOPENTYLCYCLOPENT-2-EN-1-ONE", "inchikey": "IAHUXRDIKWJXQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c11-10-7-3-6-9(10)8-4-1-2-5-8/h6,8H,1-5,7H2", "smiles": "O=C1CCC=C1C1CCCC1"}, {"compound_id": 3223892, "pref_name": "PHENOL, 4,4'-(1-METHYLETHYLIDENE)BIS[2-CHLORO-", "inchikey": "XBQRPFBBTWXIFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3", "smiles": "CC(C)(c1ccc(O)c(Cl)c1)c1ccc(O)c(Cl)c1"}, {"compound_id": 2319711, "pref_name": "DUBERMATINIB", "inchikey": "YUAALFPUEOYPNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29)", "smiles": "CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1"}, {"compound_id": 3457577, "pref_name": "4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-2-(2-FLUORO-4-NITROPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "SOZSDBDYSNBCED-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15FN6O3/c1-11-18-21(14-4-3-12(22(24)25)9-13(14)16)15(23)20(11)7-2-6-19-8-5-17-10-19/h3-5,8-10H,2,6-7H2,1H3", "smiles": "CC1=NN(C(=O)N1CCCn2ccnc2)c3ccc(cc3F)[N+](=O)[O-]"}, {"compound_id": 3438981, "pref_name": "4-(6-(4-AMINOPHENYL)-2-MERCAPTO-3,4-DIHYDROPYRIMIDIN-4-YL)-2-METHOXYPHENOL", "inchikey": "FXHPDMOWAMXKJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O2S/c1-22-16-8-11(4-7-15(16)21)14-9-13(19-17(23)20-14)10-2-5-12(18)6-3-10/h2-9,14,21H,18H2,1H3,(H2,19,20,23)", "smiles": "COc1cc(ccc1O)C2NC(=NC(=C2)c3ccc(N)cc3)S"}, {"compound_id": 3216425, "pref_name": "METHYL 4,6,6-TRICHLORO-7,7,7-TRIFLUORO-3,3-DIMETHYLHEPTANOATE", "inchikey": "BNTZFXLKSXUEBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14Cl3F3O2/c1-8(2,5-7(17)18-3)6(11)4-9(12,13)10(14,15)16/h6H,4-5H2,1-3H3", "smiles": "COC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)C(F)(F)F"}, {"compound_id": 3442689, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-ETHOXY-4,1-PHENYLENE)BIS(3-(2-(DIMETHYLAMINO)ETHYLAMINO)PROPANOATE)", "inchikey": "WMDDGXGMYDCHIH-UTLPMFLDSA-N", "inchi": "InChI=1S/C37H52N4O8/c1-7-46-34-25-28(11-15-32(34)48-36(44)17-19-38-21-23-40(3)4)9-13-30(42)27-31(43)14-10-29-12-16-33(35(26-29)47-8-2)49-37(45)18-20-39-22-24-41(5)6/h9-16,25-26,38-39H,7-8,17-24,27H2,1-6H3/b13-9+,14-10+", "smiles": "CCOc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CCNCCN(C)C)c(OCC)c2)ccc1OC(=O)CCNCCN(C)C"}, {"compound_id": 3428358, "pref_name": "PENTANOIC ACID (4-BROMO-3-{4-[2'-(2,5-DIFLUORO-BENZOYLSULFAMOYL)-3-FLUORO-BIPHENYL-4-YLMETHYL]-3-ETHYL-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL}-PHENYL)-AMIDE ", "inchikey": "FDFADTZMGVFJIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H31BrF3N5O5S/c1-3-5-10-33(45)40-24-14-15-27(36)30(19-24)44-35(47)43(32(4-2)41-44)20-22-12-11-21(17-29(22)39)25-8-6-7-9-31(25)50(48,49)42-34(46)26-18-23(37)13-16-28(26)38/h6-9,11-19H,3-5,10,20H2,1-2H3,(H,40,45)(H,42,46)", "smiles": "CCCCC(=O)Nc1ccc(Br)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)c5cc(F)ccc5F)C2=O"}, {"compound_id": 3445006, "pref_name": "ETHYL 2-(1-(2-(5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL)PIPERIDINE-2-CARBOXAMIDO)-3-MERCAPTOPROPANOATE", "inchikey": "IJQYAXLSRRDAJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31N3O5S/c1-4-31-23(29)19(13-32)25-22(28)20-7-5-6-10-26(20)21(27)12-16-14(2)24-18-9-8-15(30-3)11-17(16)18/h8-9,11,19-20,24,32H,4-7,10,12-13H2,1-3H3,(H,25,28)", "smiles": "CCOC(=O)C(CS)NC(=O)C1CCCCN1C(=O)Cc2c(C)[nH]c3ccc(OC)cc23"}, {"compound_id": 3220081, "pref_name": "N-[N-[(PHENYLMETHOXY)CARBONYL]-L-ISOLEUCYL]-L-METHIONINE", "inchikey": "GTXSTEDIVHHJQL-FMYDAXTQSA-N", "inchi": "InChI=1/C19H28N2O5S/c1-4-13(2)16(17(22)20-15(18(23)24)10-11-27-3)21-19(25)26-12-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)O)CCSC)C(C)CC"}, {"compound_id": 3460856, "pref_name": "(Z)-3-BROMO-4-(3-(4-METHOXYPHENYL)-1-(4-NITROPHENYL)-1H-PYRAZOL-4-YL)BUT-3-EN-2-ONE", "inchikey": "ZVBWCOJRFBXZAX-ODLFYWEKSA-N", "inchi": "InChI=1S/C20H16BrN3O4/c1-13(25)19(21)11-15-12-23(16-5-7-17(8-6-16)24(26)27)22-20(15)14-3-9-18(28-2)10-4-14/h3-12H,1-2H3/b19-11-", "smiles": "COc1ccc(cc1)c2nn(cc2\\C=C(/Br)\\C(=O)C)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3456504, "pref_name": "N-(5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YLCARBAMOTHIOYL)-2-(P-TOLYLOXY)ACETAMIDE", "inchikey": "WAVRTBLLAPXWQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O4S/c1-12-3-7-15(8-4-12)26-11-16(24)20-19(28)21-18-23-22-17(27-18)13-5-9-14(25-2)10-6-13/h3-10H,11H2,1-2H3,(H2,20,21,23,24,28)", "smiles": "COc1ccc(cc1)c2oc(NC(=S)NC(=O)COc3ccc(C)cc3)nn2"}, {"compound_id": 3251013, "pref_name": "4-OLEOYLMORPHOLINE", "inchikey": "RZLQCNYCMRDLBA-KTKRTIGZSA-N", "inchi": "InChI=1/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)23-18-20-25-21-19-23/h9-10H,2-8,11-21H2,1H3", "smiles": "O=C(N1CCOCC1)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3200452, "pref_name": "PAMAQUINE", "inchikey": "QTQWMSOQOSJFBV-UHFFFAOYSA-N", "inchi": "InChI=1/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3", "smiles": "N=1C=CC=C2C=C(OC)C=C(NC(C)CCCN(CC)CC)C12"}, {"compound_id": 3219364, "pref_name": "[R-(R*,R*)]-2-[(DICHLOROACETYL)AMINO]-3-HYDROXY-3-(4-NITROPHENYL)PROPYL MORPHOLINE-4-ACETATE", "inchikey": "GTKMFTZKVBNTSR-UHFFFAOYSA-N", "inchi": "InChI=1/C17H21Cl2N3O7/c18-16(19)17(25)20-13(10-29-14(23)9-21-5-7-28-8-6-21)15(24)11-1-3-12(4-2-11)22(26)27/h1-4,13,15-16,24H,5-10H2,(H,20,25)", "smiles": "O=C(OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)N(=O)=O)CN2CCOCC2"}, {"compound_id": 3233621, "pref_name": "N-[2-(3,4-DIMETHOXYPHENYL)ETHYL]-2-OXOACETAMIDE", "inchikey": "JKKUHHGGROMBJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO4/c1-16-10-4-3-9(7-11(10)17-2)5-6-13-12(15)8-14/h3-4,7-8H,5-6H2,1-2H3,(H,13,15)", "smiles": "COc1ccc(CCNC(=O)C=O)cc1OC"}, {"compound_id": 3197206, "pref_name": "(S)-BENZYL (TETRAHYDRO-2,5-DIOXO-3-FURYL)CARBAMATE", "inchikey": "OZPYEGOBGWQOSZ-VIFPVBQESA-N", "inchi": "InChI=1S/C12H11NO5/c14-10-6-9(11(15)18-10)13-12(16)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)/t9-/m0/s1", "smiles": "O=C(NC1CC(=O)OC1=O)OCc1ccccc1"}, {"compound_id": 3444064, "pref_name": "2-CHLORO-3-(2-CHLOROPHENYLAMINO)METHYLQUINOLINE", "inchikey": "YPIIGCAWPJCHFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2/c17-13-6-2-4-8-15(13)19-10-12-9-11-5-1-3-7-14(11)20-16(12)18/h1-9,19H,10H2", "smiles": "Clc1ccccc1NCc2cc3ccccc3nc2Cl"}, {"compound_id": 3211362, "pref_name": "TRIOCTYL PHOSPHATE", "inchikey": "WVPGXJOLGGFBCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51O4P/c1-4-7-10-13-16-19-22-26-29(25,27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3/h4-24H2,1-3H3", "smiles": "CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC"}, {"compound_id": 3219223, "pref_name": "SODIUM 2-[3-(5-CHLORO-2-METHOXYPHENYL)-1-METHYLTRIAZEN-2-YL]ETHANESULPHONATE", "inchikey": "VVYXVQVEANVQIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClN3O4S/c1-14(5-6-19(15,16)17)13-12-9-7-8(11)3-4-10(9)18-2/h3-4,7H,5-6H2,1-2H3,(H,15,16,17)", "smiles": "[Na+].COc1ccc(Cl)cc1N=NN(C)CC[S]([O-])(=O)=O"}, {"compound_id": 3237055, "pref_name": "1,2-DICHLOROHEXAFLUOROPROPANE", "inchikey": "JSEUKVSKOHVLOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl2F6/c4-1(6,2(5,7)8)3(9,10)11", "smiles": "FC(F)(F)C(F)(Cl)C(F)(F)Cl"}, {"compound_id": 3457895, "pref_name": "2',5'-DIHYDROXY-4-DIMETHYLAMINO CHALCONE", "inchikey": "MHVFCVMAJIDJMY-WEVVVXLNSA-N", "inchi": "InChI=1S/C17H17NO3/c1-18(2)13-6-3-12(4-7-13)5-9-16(20)15-11-14(19)8-10-17(15)21/h3-11,19,21H,1-2H3/b9-5+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2cc(O)ccc2O)cc1"}, {"compound_id": 3259289, "pref_name": "2-CHLOROBENZENESULFONAMIDE", "inchikey": "JCCBZCMSYUSCFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)", "smiles": "C1=CC=C(C(=C1)S(=O)(=O)N)Cl"}, {"compound_id": 3202273, "pref_name": "4-(2,5-DIMETHOXYPHENYL)AZO]-N,N-DIMETHYLANILINE", "inchikey": "FSHFBXAKOWSXJE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H19N3O2/c1-19(2)13-7-5-12(6-8-13)17-18-15-11-14(20-3)9-10-16(15)21-4/h5-11H,1-4H3", "smiles": "N(=NC1=CC(OC)=CC=C1OC)C2=CC=C(C=C2)N(C)C"}, {"compound_id": 3194423, "pref_name": "1,3,5-TRIAZINE, 2,4,6-TRIPHENOXY-", "inchikey": "IYDYVVVAQKFGBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O3/c1-4-10-16(11-5-1)25-19-22-20(26-17-12-6-2-7-13-17)24-21(23-19)27-18-14-8-3-9-15-18/h1-15H", "smiles": "O(c1ccccc1)c1nc(Oc2ccccc2)nc(Oc2ccccc2)n1"}, {"compound_id": 3225187, "pref_name": "SODIUM 3-[[4-[(4-HYDROXYPHENYL)AZO]-3-METHOXYPHENYL]AZO]BENZENESULPHONATE", "inchikey": "CHEXUCJOYNXPSM-UHFFFAOYSA-M", "inchi": "InChI=1/C19H16N4O5S.Na/c1-28-19-12-15(22-21-14-3-2-4-17(11-14)29(25,26)27)7-10-18(19)23-20-13-5-8-16(24)9-6-13;/h2-12,24H,1H3,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC3=CC=C(O)C=C3)C(OC)=C2)C1"}, {"compound_id": 3249996, "pref_name": "PRETILACHLOR", "inchikey": "YLPGTOIOYRQOHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3", "smiles": "ClCC(=O)N(c1c(cccc1CC)CC)CCOCCC"}, {"compound_id": 3228704, "pref_name": "ALKANNIN", "inchikey": "NEZONWMXZKDMKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3", "smiles": "CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O"}, {"compound_id": 3224806, "pref_name": "DECANOIC ACID, 2-[2-[2-[(1-OXOOCTYL)OXY]ETHOXY]ETHOXY]ETHYL ESTER", "inchikey": "RCGZRZBMXNWTFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O6/c1-3-5-7-9-10-12-14-16-24(26)30-22-20-28-18-17-27-19-21-29-23(25)15-13-11-8-6-4-2/h3-22H2,1-2H3", "smiles": "CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC"}, {"compound_id": 3250223, "pref_name": "METHYL 7-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "ZJYPZMUQNWFWQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO4S/c1-16-17(14,15)9-5-7-4-8(12)2-3-10(7)11(13)6-9/h2-6,13H,12H2,1H3", "smiles": "COS(=O)(=O)c1cc(O)c2ccc(N)cc2c1"}, {"compound_id": 2126278, "pref_name": "CLENBUTEROL", "inchikey": "STJMRWALKKWQGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3", "smiles": "CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1"}, {"compound_id": 3432284, "pref_name": "(4S,4AS,5AS,6S,12AS)-7-CHLORO-4-(DIMETHYLAMINO)-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE ", "inchikey": "ZGIPMGGESRKDMZ-XRNKAMNCSA-N", "inchi": "InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,29-30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1", "smiles": "CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=C(C(=O)N)C1=O)O)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O"}, {"compound_id": 3452226, "pref_name": "2-ACETYLAMINO-4-(4-CHLOROPHENYL)-9-METHYL-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "KIRGDERONMCASK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN3O2/c1-12-3-4-15-7-10-17-19(14-5-8-16(23)9-6-14)18(11-24)22(26-13(2)27)28-21(17)20(15)25-12/h3-10,19H,1-2H3,(H,26,27)", "smiles": "CC(=O)NC1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4ccc(C)nc4c3O1"}, {"compound_id": 3442669, "pref_name": "(E)-3-(4-HYDROXY-3-METHOXYPHENYL)-1-(6-HYDROXYBENZOFURAN-5-YL)PROP-2-EN-1-ONE", "inchikey": "HYYWJAPGGZOXBL-DUXPYHPUSA-N", "inchi": "InChI=1S/C18H14O5/c1-22-18-8-11(3-5-15(18)20)2-4-14(19)13-9-12-6-7-23-17(12)10-16(13)21/h2-10,20-21H,1H3/b4-2+", "smiles": "COc1cc(\\C=C\\C(=O)c2cc3ccoc3cc2O)ccc1O"}, {"compound_id": 3431956, "pref_name": "TETROQUINONE", "inchikey": "DGQOCLATAPFASR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H", "smiles": "OC1=C(O)C(=O)C(=C(O)C1=O)O"}, {"compound_id": 3244525, "pref_name": "CARBAMODITHIOIC ACID, N,N-DIMETHYL-, SODIUM SALT (1:1)", "inchikey": "VMSRVIHUFHQIAL-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H7NS2.Na/c1-4(2)3(5)6;/h1-2H3,(H,5,6);/q;+1/p-1", "smiles": "[Na+].CN(C)C([S-])=S"}, {"compound_id": 3243985, "pref_name": "DIBENZ(B,F)(1,4)OXAZEPIN-11(10H)-ONE", "inchikey": "OXMPDOZBQGHTGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO2/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)", "smiles": "O=C1Nc2ccccc2Oc2c1cccc2"}, {"compound_id": 2319675, "pref_name": "ISOXICAM", "inchikey": "YYUAYBYLJSNDCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)", "smiles": "Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1"}, {"compound_id": 3202802, "pref_name": "1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "XJHABGPPCLHLLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)", "smiles": "O=C1NC(=O)c2cccc3cccc1c23"}, {"compound_id": 3435001, "pref_name": "2,6-DIFLUORO-N-(6-(PHENYLTHIO)PYRIDAZIN-3-YLCARBAMOYL)BENZAMIDE", "inchikey": "TUPDOWTWYWBYFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12F2N4O2S/c19-12-7-4-8-13(20)16(12)17(25)22-18(26)21-14-9-10-15(24-23-14)27-11-5-2-1-3-6-11/h1-10H,(H2,21,22,23,25,26)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Sc3ccccc3)nn2"}, {"compound_id": 3219736, "pref_name": "3-CHLORO-N,N-DIETHYL-2,6-DINITRO-4-(TRIFLUOROMETHYL)ANILINE", "inchikey": "USJZRMMIXCKQRV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11ClF3N3O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(13,14)15)8(12)10(9)18(21)22/h5H,3-4H2,1-2H3", "smiles": "O=[N+]([O-])C=1C=C(C(Cl)=C(C1N(CC)CC)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3261738, "pref_name": "6-AMINO-9H-PURIN-9-YLETHANOL", "inchikey": "VAQOTZQDXZDBJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N5O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2,(H2,8,9,10)", "smiles": "Nc1ncnc2n(CCO)cnc12"}, {"compound_id": 3251728, "pref_name": "9,10-ANTHRACENEDIONE, 1-(BUTYLAMINO)-4-(METHYLAMINO)-", "inchikey": "KWKQLGSQUUYRDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O2/c1-3-4-11-21-15-10-9-14(20-2)16-17(15)19(23)13-8-6-5-7-12(13)18(16)22/h5-10,20-21H,3-4,11H2,1-2H3", "smiles": "CCCCNc1ccc(NC)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3453990, "pref_name": "NEOAMBROSIN", "inchikey": "ALDYHLYMNPPSIB-XJFVKYJOSA-N", "inchi": "InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6,8,10,13H,2,4-5,7H2,1,3H3/t8-,10-,13+,15-/m0/s1", "smiles": "C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]3(C)C(=O)CC=C13"}, {"compound_id": 3249154, "pref_name": "4-(3-NITROPHENYL)-6-PHENYL-2-(P-TOLYL)PYRIDINE", "inchikey": "YPYPJMXGXMZAHI-UHFFFAOYSA-N", "inchi": "InChI=1/C24H18N2O2/c1-17-10-12-19(13-11-17)24-16-21(20-8-5-9-22(14-20)26(27)28)15-23(25-24)18-6-3-2-4-7-18/h2-16H,1H3", "smiles": "O=[N+]([O-])C1=CC=CC(=C1)C=2C=C(N=C(C2)C=3C=CC(=CC3)C)C=4C=CC=CC4"}, {"compound_id": 3206860, "pref_name": "BENZENAMINE, 3-CHLORO-2,6-DINITRO-N,N-DIPROPYL-4-(TRIFLUOROMETHYL)-", "inchikey": "MYVMMXACRYYJJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClF3N3O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(15,16)17)10(14)12(11)20(23)24/h7H,3-6H2,1-2H3", "smiles": "CCCN(CCC)c1c(cc(c(Cl)c1N(=O)=O)C(F)(F)F)N(=O)=O"}, {"compound_id": 3252647, "pref_name": "RESMETHRIN-T", "inchikey": "VEMKTZHHVJILDY-XJDOXCRVSA-N", "inchi": "InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20?/m0/s1", "smiles": "CC(C)=C[C@H]1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C"}, {"compound_id": 3232072, "pref_name": "1,3,6,8-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "OTQFXRBLGNEOGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H", "smiles": "ClC1=CC(Cl)=C2OC3=CC(Cl)=CC(Cl)=C3OC2=C1;Clc1cc(Cl)c2Oc3cc(Cl)cc(Cl)c3Oc2c1"}, {"compound_id": 3444546, "pref_name": "3-BENZYL-2-[N'-(2-OXO-1,2-DIHYDRO-INDOL-3-YLIDENE)-HYDRAZINO]-3H-QUINAZOLIN-4-ONE", "inchikey": "VYJRBFIQDFHKMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N5O2/c29-21-20(16-10-4-6-12-18(16)24-21)26-27-23-25-19-13-7-5-11-17(19)22(30)28(23)14-15-8-2-1-3-9-15/h1-13H,14H2,(H,25,27)(H,24,26,29)", "smiles": "O=C1Nc2ccccc2/C/1=N\\NC3=Nc4ccccc4C(=O)N3Cc5ccccc5"}, {"compound_id": 3458002, "pref_name": "4-FLUORO-2'-HYDROXY-4',6'-DIISOPRENYLOXYCHALCONE", "inchikey": "GGURKRUFBOUBGB-JXMROGBWSA-N", "inchi": "InChI=1S/C24H25FO4/c1-16(2)11-12-28-23-14-20(29-15-17(3)4)13-22(27)24(23)21(26)10-7-18-5-8-19(25)9-6-18/h5-11,13-15,27H,12H2,1-4H3/b10-7+", "smiles": "CC(=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)\\C=C\\c2ccc(F)cc2)C"}, {"compound_id": 2123440, "pref_name": "CHLORPROPAMIDE", "inchikey": "RKWGIWYCVPQPMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)", "smiles": "CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1"}, {"compound_id": 3254997, "pref_name": "ETHYL OXIRANE-2-CARBOXYLATE", "inchikey": "LSGWSXRILNPXKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O3/c1-2-7-5(6)4-3-8-4/h4H,2-3H2,1H3", "smiles": "O=C(OCC)C1OC1"}, {"compound_id": 2321628, "pref_name": "AMELUBANT", "inchikey": "SBVYURPQULDJTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37)", "smiles": "CCOC(=O)NC(=N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(O)cc4)cc3)c2)cc1"}, {"compound_id": 3437939, "pref_name": "(Z)-3-(3,4-DIHYDROXYBENZYLIDENE)-2-(3,4-DIHYDROXYPHENYL)-6,7-DIMETHOXYCHROMAN-4-ONE", "inchikey": "IRGSDLXVHVGTIX-VIZOYTHASA-N", "inchi": "InChI=1S/C24H20O8/c1-30-21-10-14-20(11-22(21)31-2)32-24(13-4-6-17(26)19(28)9-13)15(23(14)29)7-12-3-5-16(25)18(27)8-12/h3-11,24-28H,1-2H3/b15-7+", "smiles": "COc1cc2OC(\\C(=C\\c3ccc(O)c(O)c3)\\C(=O)c2cc1OC)c4ccc(O)c(O)c4"}, {"compound_id": 3208027, "pref_name": "P-FLUORO-\u00df-NITROSTYRENE", "inchikey": "VRFSQVFSQAYHRU-AATRIKPKSA-N", "inchi": "InChI=1/C8H6FNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H", "smiles": "O=[N+]([O-])C=CC1=CC=C(F)C=C1"}, {"compound_id": 3452996, "pref_name": "(E)-2-BROMO-N'-((1-CHLORO-4-(3,4-DICHLOROPHENYL)-3,4-DIHYDRONAPHTHALEN-2-YL)METHYLENE)-5-METHOXYBENZOHYDRAZIDE", "inchikey": "VUHBHRSOCRWHAL-VVEOGCPPSA-N", "inchi": "InChI=1S/C25H18BrCl3N2O2/c1-33-16-7-8-21(26)20(12-16)25(32)31-30-13-15-10-19(14-6-9-22(27)23(28)11-14)17-4-2-3-5-18(17)24(15)29/h2-9,11-13,19H,10H2,1H3,(H,31,32)/b30-13+", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C\\C2=C(Cl)c3ccccc3C(C2)c4ccc(Cl)c(Cl)c4"}, {"compound_id": 3449746, "pref_name": "3-(4-BENZYLPHENOXY)PROPANAL O-ETHYL OXIME", "inchikey": "WOIILRVWZKRYED-CPNJWEJPSA-N", "inchi": "InChI=1S/C18H21NO2/c1-2-21-19-13-6-14-20-18-11-9-17(10-12-18)15-16-7-4-3-5-8-16/h3-5,7-13H,2,6,14-15H2,1H3/b19-13+", "smiles": "CCO\\N=C\\CCOc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3242629, "pref_name": "2-HEPTYLTETRAHYDROFURAN", "inchikey": "VBQKNJGYWOBPMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h11H,2-10H2,1H3", "smiles": "CCCCCCCC1CCCO1"}, {"compound_id": 3457680, "pref_name": "6-(6-BROMO-2H-1,3-BENZOXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "IVSINJKXXYFUMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16BrNO3/c24-19-8-4-7-16-13-25(14-27-23(16)19)17-9-10-21-18(11-17)20(26)12-22(28-21)15-5-2-1-3-6-15/h1-12H,13-14H2", "smiles": "Brc1cccc2CN(COc12)c3ccc4OC(=CC(=O)c4c3)c5ccccc5"}, {"compound_id": 3204353, "pref_name": "CROCIN", "inchikey": "SEBIKDIMAPSUBY-RTJKDTQDSA-N", "inchi": "InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1", "smiles": "C/C(=CC=CC=C(C=CC=C(C(=O)OC1OC(C(C(C1O)O)O)COC2OC(C(C(C2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)OC3OC(C(C(C3O)O)O)COC4OC(C(C(C4O)O)O)CO)C"}, {"compound_id": 3215272, "pref_name": "SILVEX, ISOOCTYL (2-OCTYL) ESTER", "inchikey": "NBWODOKZOKFQJY-UHFFFAOYNA-N", "inchi": "InChI=1S/C17H23Cl3O3/c1-4-5-6-7-8-11(2)22-17(21)12(3)23-16-10-14(19)13(18)9-15(16)20/h9-12H,4-8H2,1-3H3/t11-,12-/m1/s1", "smiles": "CCCCCCC(C)OC(=O)C(C)Oc1c(Cl)cc(Cl)c(Cl)c1"}, {"compound_id": 3243833, "pref_name": "2-CHLORO-1-(4-CHLOROPHENYL)-1-PROPANONE", "inchikey": "YQBPDHQJIIDKEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2O/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3", "smiles": "CC(Cl)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3432354, "pref_name": "1-(4,5-DIHYDRO-5-(3,4,5-TRIMETHOXYPHENYL)-3-(NAPHTH-1-YL)-1H-PYRAZOL-1-YL)ETHANONE ", "inchikey": "OULZIFHZRWSSFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O4/c1-15(27)26-21(17-12-22(28-2)24(30-4)23(13-17)29-3)14-20(25-26)19-11-7-9-16-8-5-6-10-18(16)19/h5-13,21H,14H2,1-4H3", "smiles": "COc1cc(cc(OC)c1OC)C2CC(=NN2C(=O)C)c3cccc4ccccc34"}, {"compound_id": 3242929, "pref_name": "2-ETHYLHEXYL CYCLOHEXANECARBOXYLATE", "inchikey": "LIIGSIGMAHCMQM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h13-14H,3-12H2,1-2H3", "smiles": "O=C(OCC(CC)CCCC)C1CCCCC1"}, {"compound_id": 3202352, "pref_name": "URB937", "inchikey": "CMEQHOXCIGFZNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O4/c21-19(24)14-6-4-5-13(11-14)17-12-16(9-10-18(17)23)26-20(25)22-15-7-2-1-3-8-15/h4-6,9-12,15,23H,1-3,7-8H2,(H2,21,24)(H,22,25)", "smiles": "C1CCC(CC1)NC(=O)OC2=CC(=C(C=C2)O)C3=CC(=CC=C3)C(=O)N"}, {"compound_id": 3240296, "pref_name": "TRADECAMIDE", "inchikey": "YWPSCECSGOKQRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H31NO2/c1-16(2)15(18)13-11-9-7-5-3-4-6-8-10-12-14-17/h17H,3-14H2,1-2H3", "smiles": "CN(C)C(=O)CCCCCCCCCCCCO"}, {"compound_id": 3448328, "pref_name": "6-BROMO-7-(1,1-DIMETHYL-PROPYL)-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-D IONE", "inchikey": "WMQOKHYIONRUOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15BrN2O2/c1-4-16(2,3)10-11(17)12-13(15(21)14(10)20)19-8-6-5-7-9(19)18-12/h5-8H,4H2,1-3H3", "smiles": "CCC(C)(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3214887, "pref_name": "PLEUROMUTILIN-22-MESYLATE", "inchikey": "IKVZCNHNKCXZHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36O7S/c1-7-21(4)12-17(30-18(25)13-29-31(6,27)28)22(5)14(2)8-10-23(15(3)20(21)26)11-9-16(24)19(22)23/h7,14-15,17,19-20,26H,1,8-13H2,2-6H3", "smiles": "CC1CCC23CCC(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)COS(C)(=O)=O"}, {"compound_id": 3248839, "pref_name": "1-BENZOXEPIN-3,5(2H,4H)-DIONE", "inchikey": "VXHBBPNYWKGNHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O3/c11-7-5-9(12)8-3-1-2-4-10(8)13-6-7/h1-4H,5-6H2", "smiles": "O=C1COc2ccccc2C(=O)C1"}, {"compound_id": 3455116, "pref_name": "2-TERT-BUTYL-N-(4-TERT-BUTYLBENZYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "SBNYOZYUFLCIJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N3O/c1-21(2,3)16-12-10-15(11-13-16)14-23-20(26)19-17-8-7-9-18(17)24-25(19)22(4,5)6/h10-13H,7-9,14H2,1-6H3,(H,23,26)", "smiles": "CC(C)(C)c1ccc(CNC(=O)c2c3CCCc3nn2C(C)(C)C)cc1"}, {"compound_id": 3256516, "pref_name": "2-METHYL-1-PHENOL-4-SULFONIC ACID", "inchikey": "BZOVBIIWPDQIHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O4S/c1-5-6(8)3-2-4-7(5)12(9,10)11/h2-4,8H,1H3,(H,9,10,11)", "smiles": "Cc1c(O)cccc1[S](O)(=O)=O"}, {"compound_id": 3212486, "pref_name": "DISODIUM P,P'-SULPHONYLBIS(PHENOLATE)", "inchikey": "JGONSKFXXDANLR-UHFFFAOYSA-L", "inchi": "InChI=1/C12H10O4S.2Na/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;;/h1-8,13-14H;;/q;2*+1/p-2", "smiles": "[Na]Oc1ccc(cc1)S(=O)(=O)c2ccc(O[Na])cc2"}, {"compound_id": 3261448, "pref_name": "TRIS(4-BROMOPHENYL)ANTIMONY", "inchikey": "YRDIUZJKJGHAKD-UHFFFAOYSA-N", "inchi": "InChI=1S/3C6H4Br.Sb/c3*7-6-4-2-1-3-5-6;/h3*2-5H;", "smiles": "BrC1=CC=C(C=C1)[Sb](C1=CC=C(Br)C=C1)C1=CC=C(Br)C=C1"}, {"compound_id": 3227886, "pref_name": "1H,5H,11H-[1]BENZOPYRANO[6,7,8-IJ]QUINOLIZINE-10-CARBOXYLIC ACID, 2,3,6,7-TETRAHYDRO-11-OXO-, 1,1-DIMETHYLETHYL ESTER", "inchikey": "XSHJSSYQUYNTBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO4/c1-20(2,3)25-19(23)15-11-13-10-12-6-4-8-21-9-5-7-14(16(12)21)17(13)24-18(15)22/h10-11H,4-9H2,1-3H3", "smiles": "CC(C)(C)OC(=O)c1cc2c(oc1=O)c1c3N(CCCc3c2)CCC1"}, {"compound_id": 3439601, "pref_name": "7-METHYL-2-PHENYL-4-(TRIFLUOROMETHYL)-7,8-DIHYDRO-6HCYCLOPENTA[B][1,8]-NAPHTHYRIDIN-5-AMINE", "inchikey": "VSDNSNOFTZFWQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3/c1-10-7-12-15(8-10)25-18-16(17(12)23)13(19(20,21)22)9-14(24-18)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,23,24,25)", "smiles": "CC1Cc2nc3nc(cc(c3c(N)c2C1)C(F)(F)F)c4ccccc4"}, {"compound_id": 3440254, "pref_name": "2-(DICHLOROMETHYL)-2-METHYL-1,3-DIOXANE", "inchikey": "HSLWKYJKZPQYGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10Cl2O2/c1-6(5(7)8)9-3-2-4-10-6/h5H,2-4H2,1H3", "smiles": "CC1(OCCCO1)C(Cl)Cl"}, {"compound_id": 3246620, "pref_name": "2-(METHYLTHIO)BENZOTHIAZOLE", "inchikey": "UTBVIMLZIRIFFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3", "smiles": "CSc1nc2ccccc2s1"}, {"compound_id": 3198853, "pref_name": "2-PHENYLETHYL 2-METHYLPROPANOATE", "inchikey": "JDQVBGQWADMTAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(C)C(=O)OCCc1ccccc1"}, {"compound_id": 3194056, "pref_name": "BUT-2-YNYLENE BIS(CHLOROACETATE)", "inchikey": "GJBMLYJEBNBVPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2O4/c9-5-7(11)13-3-1-2-4-14-8(12)6-10/h3-6H2", "smiles": "ClCC(=O)OCC#CCOC(=O)CCl"}, {"compound_id": 3231476, "pref_name": "DIAMOCAINE", "inchikey": "JSELIWGNAHBPAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37N3O/c1-3-27(4-2)21-22-29-25(23-11-7-5-8-12-23)15-18-28(19-16-25)20-17-26-24-13-9-6-10-14-24/h5-14,26H,3-4,15-22H2,1-2H3", "smiles": "CCN(CC)CCOC1(CCN(CCNc2ccccc2)CC1)c3ccccc3"}, {"compound_id": 3246254, "pref_name": "CIPEMASTAT", "inchikey": "GFUITADOEPNRML-IAGOWNOFSA-N", "inchi": "InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17-/m1/s1", "smiles": "CN1C(=O)N(C[C@H]([C@@H](CC2CCCC2)C(=O)N3CCCCC3)C(=O)NO)C(=O)C1(C)C"}, {"compound_id": 3431185, "pref_name": "DATISCETIN", "inchikey": "WCNLFPKXBGWWDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H", "smiles": "OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccccc3O"}, {"compound_id": 3438809, "pref_name": "9-(4-CYCLOPENTYLPIPERAZINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "HJWIYFILFVGNTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N3O2S/c26-21-19-14-28-12-7-17(19)18-13-15(5-6-20(18)23-21)22(27)25-10-8-24(9-11-25)16-3-1-2-4-16/h5-6,13,16H,1-4,7-12,14H2,(H,23,26)", "smiles": "O=C(N1CCN(CC1)C2CCCC2)c3ccc4NC(=O)C5=C(CCSC5)c4c3"}, {"compound_id": 3217861, "pref_name": "3-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "ALKYHXVLJMQRLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)", "smiles": "OC(=O)c1cc2ccccc2cc1O"}, {"compound_id": 3243987, "pref_name": "BENZENESULFONIC ACID, 4-AMINO-3-CHLORO-5-METHYL-", "inchikey": "DTQVHBIQMCFTSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClNO3S/c1-4-2-5(13(10,11)12)3-6(8)7(4)9/h2-3H,9H2,1H3,(H,10,11,12)", "smiles": "Cc1cc(cc(Cl)c1N)S(=O)(=O)O"}, {"compound_id": 3201284, "pref_name": "9-OCTADECEN-1-OL, DIHYDROGEN PHOSPHATE", "inchikey": "MEESPVWIOBCLJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21)/b10-9+", "smiles": "CCCCCCCC/C=C/CCCCCCCCOP(=O)(O)O"}, {"compound_id": 3253650, "pref_name": "5,6-DIHYDROFLUORANTHEN-6A(4H)-OL", "inchikey": "OVSQBVKUKPDWKD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14O/c17-16-10-4-6-11-5-3-8-13(15(11)16)12-7-1-2-9-14(12)16/h1-3,5,7-9,17H,4,6,10H2", "smiles": "OC12C=3C=CC=CC3C4=CC=CC(=C41)CCC2"}, {"compound_id": 3249221, "pref_name": "C14-ALKYL 3 ETHYL SULFATE", "inchikey": "BKHHWOXTKOCMTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-15-16-25-17-18-26-19-20-27-28(21,22)23/h2-20H2,1H3,(H,21,22,23)", "smiles": "CCCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)O"}, {"compound_id": 3220497, "pref_name": "5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID, 3-[(METHYLSULFONYL)OXY]-8-OXO-7-[(PHENYLACETYL)AMINO]-, DIPHENYLMETHYL ESTER, (6R,7R)-", "inchikey": "NWRAKIYILKAIFB-UFHPHHKVSA-N", "inchi": "InChI=1S/C29H26N2O7S2/c1-40(35,36)38-22-18-39-28-24(30-23(32)17-19-11-5-2-6-12-19)27(33)31(28)25(22)29(34)37-26(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)/t24-,28-/m1/s1", "smiles": "CS(=O)(=O)OC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1ccccc1)C2=O)C(=O)OC(c1ccccc1)c1ccccc1"}, {"compound_id": 3207884, "pref_name": "3-(2,6-DICHLOROPHENYL)-5-METHYLISOXAZOLE-4-CARBONYL CHLORIDE", "inchikey": "IZQGELJKDARDMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6Cl3NO2/c1-5-8(11(14)16)10(15-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3", "smiles": "Cc1c(C(=O)Cl)c(no1)c1c(Cl)cccc1Cl"}, {"compound_id": 3209806, "pref_name": "3-[(2-FURFURYL)DITHIO]-2-BUTANONE", "inchikey": "LOGIPTDAOGQBBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2S2/c1-7(10)8(2)13-12-6-9-4-3-5-11-9/h3-5,8H,6H2,1-2H3", "smiles": "CC(C(=O)C)SSCC1=CC=CO1"}, {"compound_id": 3199622, "pref_name": "2-CYANO-3-MORPHOLINOACRYLAMIDE", "inchikey": "LLKCXVWITGBXLG-SREVYHEPSA-N", "inchi": "InChI=1/C8H11N3O2/c9-5-7(8(10)12)6-11-1-3-13-4-2-11/h6H,1-4H2,(H2,10,12)", "smiles": "N#CC(=CN1CCOCC1)C(=O)N"}, {"compound_id": 3195812, "pref_name": "[[(2,5-DIOXOPYRROLIDIN-1-YL)OXY]CARBONYL](4-HYDROXYPHENYL)ACETIC ACID", "inchikey": "YURJEDJHWHEGRT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11NO7/c15-8-3-1-7(2-4-8)11(12(18)19)13(20)21-14-9(16)5-6-10(14)17/h1-4,11,15H,5-6H2,(H,18,19)", "smiles": "O=C(O)C(C(=O)ON1C(=O)CCC1=O)C2=CC=C(O)C=C2"}, {"compound_id": 3221334, "pref_name": "(Z)-OCTADEC-9-ENYL LAURATE", "inchikey": "UGHVFDVVZRNMHY-NXVVXOECSA-N", "inchi": "InChI=1/C30H58O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-32-30(31)28-26-24-22-20-12-10-8-6-4-2/h15-16H,3-14,17-29H2,1-2H3", "smiles": "O=C(OCCCCCCCCC=CCCCCCCCC)CCCCCCCCCCC"}, {"compound_id": 3193225, "pref_name": "CARBON DISULFIDE", "inchikey": "QGJOPFRUJISHPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/CS2/c2-1-3", "smiles": "S=C=S"}, {"compound_id": 3431069, "pref_name": "(S)-4-(6-(1-HYDROXY-3-METHYLBUTAN-2-YLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZAMIDE", "inchikey": "HVSJYQNZDNYWFZ-CQSZACIVSA-N", "inchi": "InChI=1S/C18H21N5O2/c1-11(2)14(10-24)21-16-7-8-17-20-9-15(23(17)22-16)12-3-5-13(6-4-12)18(19)25/h3-9,11,14,24H,10H2,1-2H3,(H2,19,25)(H,21,22)/t14-/m1/s1", "smiles": "CC(C)[C@@H](CO)Nc1ccc2ncc(c3ccc(cc3)C(=O)N)n2n1"}, {"compound_id": 3202309, "pref_name": "BENZOIC ACID, 2,4,5-TRIMETHOXY-", "inchikey": "KVZUCOGWKYOPID-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)", "smiles": "COc1cc(OC)c(OC)cc1C(=O)[O-]"}, {"compound_id": 3243158, "pref_name": "4-IODOPHENOL", "inchikey": "VSMDINRNYYEDRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H", "smiles": "OC1=CC=C(I)C=C1"}, {"compound_id": 3207593, "pref_name": "1-(4-CHLOROPHENYL)CYCLOPENTANECARBONITRILE", "inchikey": "TXVNBTOIDITCBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClN/c13-11-5-3-10(4-6-11)12(9-14)7-1-2-8-12/h3-6H,1-2,7-8H2", "smiles": "Clc1ccc(cc1)C1(CCCC1)C#N"}, {"compound_id": 3203264, "pref_name": "METHYL HYDROGEN AZELATE", "inchikey": "VVWPSAPZUZXYCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12)", "smiles": "COC(=O)CCCCCCCC(=O)O"}, {"compound_id": 3249225, "pref_name": "4-BROMO-2-NITROANISOLE", "inchikey": "ORBHQHXVVMZIDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3", "smiles": "COc1ccc(Br)cc1[N+](=O)[O-]"}, {"compound_id": 2319599, "pref_name": "OTERACIL", "inchikey": "RYYCJUAHISIHTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)", "smiles": "O=C(O)c1nc(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3459238, "pref_name": "7-(4-METHOXYPHENYL)-9-PHENYL-7H-PYRROLO[3,2-E][1,2,4]TRIAZOLO[4,3-C]PYRIMIDIN-3-THIONE", "inchikey": "GTXQUBAOHMTCML-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N5OS/c1-26-15-9-7-14(8-10-15)24-11-16(13-5-3-2-4-6-13)17-18(24)21-12-25-19(17)22-23-20(25)27/h2-12,17-18H,1H3,(H,23,27)", "smiles": "COc1ccc(cc1)N2C=C(C3C2N=CN4C(=S)NN=C34)c5ccccc5"}, {"compound_id": 3456615, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-STYRYL-1H-PYRROL-2(5H)-ONE", "inchikey": "WLAGREJXTXDYJA-BUHFOSPRSA-N", "inchi": "InChI=1S/C23H22N2OS/c1-16-15-25(21(26)18(16)14-13-17-9-5-4-6-10-17)23(2,3)22-24-19-11-7-8-12-20(19)27-22/h4-14H,15H2,1-3H3/b14-13+", "smiles": "CC1=C(\\C=C\\c2ccccc2)C(=O)N(C1)C(C)(C)c3nc4ccccc4s3"}, {"compound_id": 3247434, "pref_name": "C12 ALCOHOL, 3 EO, 2 PO", "inchikey": "FROQEUVAQPHZDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O6/c1-4-5-6-7-8-9-10-11-12-13-15-28-21-23(2)30-22-24(3)29-20-19-27-18-17-26-16-14-25/h23-25H,4-22H2,1-3H3", "smiles": "CCCCCCCCCCCCOCC(OCC(OCCOCCOCCO)C)C"}, {"compound_id": 3439413, "pref_name": "2-(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-(4-METHOXY-2-NITROPHENYL)-3-HYDROQUINAZOLIN-4-ONE", "inchikey": "XOWVPFCEMRVDAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H25Cl2N5O5/c1-49-23-15-17-32(33(21-23)44(47)48)43-35(25-9-3-6-12-29(25)39)41-31-16-14-22(20-27(31)37(43)46)18-19-42-34(24-8-2-5-11-28(24)38)40-30-13-7-4-10-26(30)36(42)45/h2-17,20-21H,18-19H2,1H3", "smiles": "COc1ccc(N2C(=O)c3cc(CCN4C(=O)c5ccccc5N=C4c6ccccc6Cl)ccc3N=C2c7ccccc7Cl)c(c1)[N+](=O)[O-]"}, {"compound_id": 3446524, "pref_name": "4-(4-O-ISOBUTANOYLCYCLOHEXYLOXY)-CYCLOHEXYL ISOBUTANOATE", "inchikey": "IPSSMVCMJJDKPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O5/c1-13(2)19(21)24-17-9-5-15(6-10-17)23-16-7-11-18(12-8-16)25-20(22)14(3)4/h13-18H,5-12H2,1-4H3", "smiles": "CC(C)C(=O)OC1CCC(CC1)OC2CCC(CC2)OC(=O)C(C)C"}, {"compound_id": 3261673, "pref_name": "(7R,8R,9S,13S,14S,17R)-17-ETHYNYL-17-HYDROXY-7,13-DIMETHYL-1,2,6,7,8,9,10,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE", "inchikey": "WAOKMNBZWBGYIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,12-13,16-19,23H,5-11H2,2-3H3", "smiles": "CC1CC2=CC(=O)CCC2C3CCC4(C)C(CCC4(O)C#C)C13"}, {"compound_id": 3433129, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-P-TOLYLETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "IPVYAXBCISJTDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29ClN4O2S/c1-16-9-12-19(13-10-16)23(25(32)28-20-7-5-4-6-8-20)31(21-14-11-17(2)22(27)15-21)26(33)24-18(3)29-30-34-24/h9-15,20,23H,4-8H2,1-3H3,(H,28,32)", "smiles": "Cc1ccc(cc1)C(N(C(=O)c2snnc2C)c3ccc(C)c(Cl)c3)C(=O)NC4CCCCC4"}, {"compound_id": 3431984, "pref_name": "4-METHOXY-N-(6-METHOXYBENZOTHIAZOL-2-YL)BENZAMIDE ", "inchikey": "FESSLFCHRGAANQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O3S/c1-20-11-5-3-10(4-6-11)15(19)18-16-17-13-8-7-12(21-2)9-14(13)22-16/h3-9H,1-2H3,(H,17,18,19)", "smiles": "COc1ccc(cc1)C(=O)Nc2nc3ccc(OC)cc3s2"}, {"compound_id": 3216238, "pref_name": "GLYCINE, N-(CARBOXYMETHYL)-N-(HEXAHYDRO-2,4,6-TRIOXO-5-PYRIMIDINYL)-", "inchikey": "QDHGQJQZPJPKJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O7/c12-3(13)1-11(2-4(14)15)5-6(16)9-8(18)10-7(5)17/h5H,1-2H2,(H,12,13)(H,14,15)(H2,9,10,16,17,18)", "smiles": "OC(=O)CN(CC(=O)O)C1C(=O)NC(=O)NC1=O"}, {"compound_id": 3457255, "pref_name": "1,3-DIHYDROXYPROPAN-2-YL TETRATRIACONTA-5,7,23,25-TETRAENOATE", "inchikey": "MOLXGYVCJRDZJM-NTPDKBNGSA-N", "inchi": "InChI=1S/C37H66O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37(40)41-36(34-38)35-39/h9-12,27-30,36,38-39H,2-8,13-26,31-35H2,1H3/b10-9+,12-11+,28-27+,30-29+", "smiles": "CCCCCCCC\\C=C\\C=C\\CCCCCCCCCCCCCC\\C=C\\C=C\\CCCC(=O)OC(CO)CO"}, {"compound_id": 3442175, "pref_name": "8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-2-(4-ETHYLBENZOYL)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "UUCWIJMKBHGCIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4O5/c1-5-15-9-11-16(12-10-15)22(29)28-23(30)21-17(14(2)27-28)7-6-8-18(21)33-24-25-19(31-3)13-20(26-24)32-4/h6-13H,5H2,1-4H3", "smiles": "CCc1ccc(cc1)C(=O)N2N=C(C)c3cccc(Oc4nc(OC)cc(OC)n4)c3C2=O"}, {"compound_id": 3432546, "pref_name": "SID26665445 ", "inchikey": "MSDGXGKXTBIVPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O2/c1-13-3-7-15(8-4-13)19-11-18(22)20(12-17(19)21)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3", "smiles": "Cc1ccc(cc1)N2CC(=O)N(CC2=O)c3ccc(C)cc3"}, {"compound_id": 3437274, "pref_name": "3-(5-CHLORO-2-OXOINDOLIN-3-YLIDENEAMINO)-2-(3-METHOXYPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "QUIFQDFUUUWBMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN3O3S/c1-25-12-4-2-3-10(7-12)18-22(15(23)9-26-18)21-16-13-8-11(19)5-6-14(13)20-17(16)24/h2-8,18H,9H2,1H3,(H,20,21,24)", "smiles": "COc1cccc(c1)C2SCC(=O)N2\\N=C\\3/C(=O)Nc4ccc(Cl)cc34"}, {"compound_id": 3219207, "pref_name": "1-BENZYL-1,2,5,6-TETRAHYDRO-2-[(4-METHOXYPHENYL)METHYL]-3,4-DIMETHYLPYRIDINE", "inchikey": "FGVXHUJLIAKCEK-UHFFFAOYSA-N", "inchi": "InChI=1/C22H27NO/c1-17-13-14-23(16-20-7-5-4-6-8-20)22(18(17)2)15-19-9-11-21(24-3)12-10-19/h4-12,22H,13-16H2,1-3H3", "smiles": "O(C1=CC=C(C=C1)CC2C(=C(C)CCN2CC=3C=CC=CC3)C)C"}, {"compound_id": 3234399, "pref_name": "5-(HYDROXYMETHYL)-2-FURFURAL", "inchikey": "NOEGNKMFWQHSLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2", "smiles": "C1=C(OC(=C1)C=O)CO"}, {"compound_id": 3195210, "pref_name": "[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL, 6-BROMO-5-METHYL-", "inchikey": "IUWBPTDPBVIOOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrN4O/c1-3-4(7)5(12)11-6(10-3)8-2-9-11/h2H,1H3,(H,8,9,10)", "smiles": "Cc1c(Br)c(=O)n2[nH]cnc2n1"}, {"compound_id": 3197991, "pref_name": "CI 45396", "inchikey": "RYCIBGACBRAXBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10N2O9/c23-13-7-5-11-17(15(13)21(26)27)30-18-12(6-8-14(24)16(18)22(28)29)20(11)10-4-2-1-3-9(10)19(25)31-20/h1-8,23-24H", "smiles": "Oc1ccc2c(Oc3c(ccc(O)c3[N+]([O-])=O)C24OC(=O)c5ccccc45)c1[N+]([O-])=O"}, {"compound_id": 3199508, "pref_name": "4-CHLORO-5-ISOPROPYL-M-CRESOL", "inchikey": "QPDXBKHZJRUURK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClO/c1-6(2)9-5-8(12)4-7(3)10(9)11/h4-6,12H,1-3H3", "smiles": "CC(C)c1c(Cl)c(C)cc(O)c1"}, {"compound_id": 3201084, "pref_name": "METHYL 2-ETHOXY-1-{[2'-(5-OXO-2,5-DIHYDRO-1,2,4-OXADIAZOL-3-YL)[1,1'-BIPHENYL]-4-YL]METHYL}-1H-BENZIMIDAZOLE-7-CARBOXYLATE", "inchikey": "PCMXVTVLQVGYLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N4O5/c1-3-34-25-27-21-10-6-9-20(24(31)33-2)22(21)30(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-28-26(32)35-29-23/h4-14H,3,15H2,1-2H3,(H,28,29,32)", "smiles": "CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(cc1)-c1ccccc1-c1nc(=O)o[nH]1"}, {"compound_id": 3200738, "pref_name": "(S)-1-(4-BROMOBENZOYL)-N,N-DIMETHYL-5-OXOPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "QYLBEZABIATHBC-NSHDSACASA-N", "inchi": "InChI=1S/C14H15BrN2O3/c1-16(2)14(20)11-7-8-12(18)17(11)13(19)9-3-5-10(15)6-4-9/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1", "smiles": "CN(C)C(=O)C1CCC(=O)N1C(=O)c1ccc(Br)cc1"}, {"compound_id": 3436043, "pref_name": "9,9'-(1,4-PHENYLENE)BIS(3,3,6,6-TETRAMETHYL-3,4,6,7-TETRAHYDRO-2H-XANTHENE-1,8-(5H,9H)-DIONE)", "inchikey": "NTIMWNNSRNEIQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H46O6/c1-37(2)13-23(41)33-27(17-37)45-28-18-38(3,4)14-24(42)34(28)31(33)21-9-11-22(12-10-21)32-35-25(43)15-39(5,6)19-29(35)46-30-20-40(7,8)16-26(44)36(30)32/h9-12,31-32H,13-20H2,1-8H3", "smiles": "CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4ccc(cc4)C5C6=C(CC(C)(C)CC6=O)OC7=C5C(=O)CC(C)(C)C7)C(=O)CC(C)(C)C3"}, {"compound_id": 3229977, "pref_name": "3\u00df-[[2,6-DIDEOXY-4-O-(2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL)-\u00df-D-RIBO-HEXOPYRANOSYL]OXY]-14-HYDROXY-5\u00df-CARD-20(22)-ENOLIDE", "inchikey": "CERUVRSAHAFOLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C35H54O10/c1-18-31(39)26(36)15-30(42-18)45-32-19(2)43-29(16-27(32)37)44-22-7-10-33(3)21(14-22)5-6-25-24(33)8-11-34(4)23(9-12-35(25,34)40)20-13-28(38)41-17-20/h13,18-19,21-27,29-32,36-37,39-40H,5-12,14-17H2,1-4H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(O)C(O)C7)C(O)C6)CCC5(C)C4CCC23C"}, {"compound_id": 3194831, "pref_name": "AGROCLAVINE", "inchikey": "XJOOMMHNYOJWCZ-UKRRQHHQSA-N", "inchi": "InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1", "smiles": "CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C"}, {"compound_id": 3195697, "pref_name": "1-PROPENE, 2-BROMO-3,3,3-TRIFLUORO-", "inchikey": "QKBKGNDTLQFSEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2BrF3/c1-2(4)3(5,6)7/h1H2", "smiles": "FC(F)(F)C(Br)=C"}, {"compound_id": 3259389, "pref_name": "PYMETROZINE", "inchikey": "QHMTXANCGGJZRX-WUXMJOGZSA-N", "inchi": "InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+", "smiles": "O=C2N(/N=C/c1cccnc1)CC(=N/N2)C"}, {"compound_id": 3428938, "pref_name": "(R)-O-BENZYL-N-1-BENZYL-2-HYDROXY ETHYL CARBAMATE ", "inchikey": "WPOFMMJJCPZPAO-MRXNPFEDSA-N", "inchi": "InChI=1S/C17H19NO3/c19-12-16(11-14-7-3-1-4-8-14)18-17(20)21-13-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,18,20)/t16-/m1/s1", "smiles": "OC[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2"}, {"compound_id": 3429213, "pref_name": "12-(2-BENZYLAMINO-ETHYL)-2,3-DIMETHOXY-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE", "inchikey": "UTRFBQNETZJSHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25N3O5/c1-33-23-10-18-19(11-24(23)34-2)28(32)31(9-8-29-14-17-6-4-3-5-7-17)27-20-12-25-26(36-16-35-25)13-22(20)30-15-21(18)27/h3-7,10-13,15,29H,8-9,14,16H2,1-2H3", "smiles": "COc1cc2C(=O)N(CCNCc3ccccc3)c4c(cnc5cc6OCOc6cc45)c2cc1OC"}, {"compound_id": 3427791, "pref_name": "1'-[3-(3,4-DICHLOROPHENYL)-4-METHYL(3-PYRIDYL)SULFONAMIDO-(3S)-BUTYL]SPIRO[2,3-DIHYDROBENZO[B]THIOPHENE-1-OXIDE-3,4'-(HEXAHYDROPYRIDINE)] ", "inchikey": "SZOUSEZBVHLILP-SHGGLHHZSA-N", "inchi": "InChI=1S/C28H31Cl2N3O3S2/c1-32(38(35,36)23-5-4-13-31-18-23)19-22(21-8-9-25(29)26(30)17-21)10-14-33-15-11-28(12-16-33)20-37(34)27-7-3-2-6-24(27)28/h2-9,13,17-18,22H,10-12,14-16,19-20H2,1H3/t22-,37?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5cccnc5"}, {"compound_id": 3220679, "pref_name": "BENZENE, 1,3-BIS(CHLOROMETHYL)-", "inchikey": "GRJWOKACBGZOKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2", "smiles": "ClCc1cc(CCl)ccc1"}, {"compound_id": 3456895, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(1,2,4-OXADIAZOL-5-YL)METHANONE O-METHYL OXIME", "inchikey": "CXDJQCDDANGSDU-RELWKKBWSA-N", "inchi": "InChI=1S/C19H19N3O3/c1-13-8-9-14(2)17(10-13)24-11-15-6-4-5-7-16(15)18(22-23-3)19-20-12-21-25-19/h4-10,12H,11H2,1-3H3/b22-18+", "smiles": "CO\\N=C(\\c1oncn1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3237858, "pref_name": "ACETIC ACID, CYANO-, ISOPROPYL ESTER", "inchikey": "BESQLCCRQYTQQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3", "smiles": "CC(C)OC(=O)CC#N"}, {"compound_id": 3441169, "pref_name": "6-METHYL-2-(PYRIDIN-3-YL)CHROMAN-4-ONE", "inchikey": "OPTBVEXKKYLYKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c1-10-4-5-14-12(7-10)13(17)8-15(18-14)11-3-2-6-16-9-11/h2-7,9,15H,8H2,1H3", "smiles": "Cc1ccc2OC(CC(=O)c2c1)c3cccnc3"}, {"compound_id": 3195725, "pref_name": "CGA 51702", "inchikey": "SPOVEJAPXRPMBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9F3N2O/c1-13-8(15)14-7-4-2-3-6(5-7)9(10,11)12/h2-5H,1H3,(H2,13,14,15)", "smiles": "CNC(=O)Nc1cccc(c1)C(F)(F)F"}, {"compound_id": 3455783, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-5-HEXYL-6-METHYLPYRIMIDIN-4-OL", "inchikey": "GNOOGLWWKXLERX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N4O/c1-5-6-7-8-9-14-13(4)17-16(18-15(14)21)20-12(3)10-11(2)19-20/h10H,5-9H2,1-4H3,(H,17,18,21)", "smiles": "CCCCCCc1c(C)nc(nc1O)n2nc(C)cc2C"}, {"compound_id": 3427387, "pref_name": "TIVIRAPINE", "inchikey": "ZNFFMCYSMBXZQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)", "smiles": "CC1CN2C(=S)Nc3ccc(Cl)c(CN1CC=C(C)C)c23"}, {"compound_id": 3245364, "pref_name": "4-[(4-AMINO-2-CHLOROPHENYL)AZO]NAPHTHALEN-1-AMINE", "inchikey": "RSOCDNOXQMQKJV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13ClN4/c17-13-9-10(18)5-7-16(13)21-20-15-8-6-14(19)11-3-1-2-4-12(11)15/h1-9H,18-19H2", "smiles": "ClC1=CC(N)=CC=C1N=NC2=CC=C(N)C=3C=CC=CC23"}, {"compound_id": 2124398, "pref_name": "IVOSIDENIB", "inchikey": "WIJZXSAJMHAVGX-DHLKQENFSA-N", "inchi": "InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1", "smiles": "N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1"}, {"compound_id": 3429272, "pref_name": "2-BIPHENYL-4-YLCARBOXAMIDOBENZOIC ACID ", "inchikey": "WXLRBDMDGLLZRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO3/c22-19(21-18-9-5-4-8-17(18)20(23)24)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,21,22)(H,23,24)", "smiles": "OC(=O)c1ccccc1NC(=O)c2ccc(cc2)c3ccccc3"}, {"compound_id": 3221424, "pref_name": "ISONONYL HEPTANOATE", "inchikey": "HPZLYWRSZQYGCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-4-5-6-10-13-16(17)18-14-11-8-7-9-12-15(2)3/h15H,4-14H2,1-3H3", "smiles": "CCCCCCC(=O)OCCCCCCC(C)C"}, {"compound_id": 3242570, "pref_name": "TRICYCLOPENTADIENE", "inchikey": "XCGKRTHKVBCXLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14/h1-2,4-5,8-15H,3,6-7H2", "smiles": "C1C=CC2C1C3CC2C4C5CC(C=C5)C34"}, {"compound_id": 3452459, "pref_name": "6-ETHYL-4-(MORPHOLIN-4-YL)-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE", "inchikey": "KKQMXXYKRGBTMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O/c1-2-15-19-16(21-8-10-23-11-9-21)14-12-18-22(17(14)20-15)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3", "smiles": "CCc1nc(N2CCOCC2)c3cnn(c4ccccc4)c3n1"}, {"compound_id": 3222133, "pref_name": "SODIUM 2-METHYL-2-{3-[(3,3,4,4,4-PENTAFLUOROBUTYL)SULFANYL]PROPANAMIDO}PROPANE-1-SULFONATE", "inchikey": "NFSFEPNLUWBEDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18F5NO4S2/c1-9(2,7-23(19,20)21)17-8(18)3-5-22-6-4-10(12,13)11(14,15)16/h3-7H2,1-2H3,(H,17,18)(H,19,20,21)", "smiles": "CC(C)(CS(O)(=O)=O)NC(=O)CCSCCC(F)(F)C(F)(F)F"}, {"compound_id": 3200280, "pref_name": "2-METHOXYCYCLOHEXANONE", "inchikey": "JYJURPHZXCLFDX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-9-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3", "smiles": "O=C1CCCCC1OC"}, {"compound_id": 3439605, "pref_name": "10-PHENYL-8-(TRIFLUOROMETHYL)-5,6-DIHYDRONAPHTHO[1,2-B][1,8]NAPHTHYRIDIN-7-AMINE", "inchikey": "CVKPDRQYXZZPEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16F3N3/c24-23(25,26)17-12-18(14-7-2-1-3-8-14)28-22-19(17)20(27)16-11-10-13-6-4-5-9-15(13)21(16)29-22/h1-9,12H,10-11H2,(H2,27,28,29)", "smiles": "Nc1c2CCc3ccccc3c2nc4nc(cc(c14)C(F)(F)F)c5ccccc5"}, {"compound_id": 3217315, "pref_name": "OCTADECANENITRILE", "inchikey": "RHSBIGNQEIPSCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC#N"}, {"compound_id": 3198600, "pref_name": "VIROL B", "inchikey": "OZXJUTMPBYVTKB-IFCKCIONSA-N", "inchi": "InChI=1S/C17H26O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h11,14,17-19H,2-6,8,10,13,16H2,1H3/b14-11-/t17-/m0/s1", "smiles": "CCCCCCC/C=C[C@@H](C#CC#CCCCO)O"}, {"compound_id": 3232180, "pref_name": "2-ETHYL-2-HYDROXY-4'-METHYLHEXANOPHENONE", "inchikey": "KKGBAKRMAXRYGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-4-6-11-15(17,5-2)14(16)13-9-7-12(3)8-10-13/h7-10,17H,4-6,11H2,1-3H3", "smiles": "CCCCC(O)(CC)C(=O)c1ccc(C)cc1"}, {"compound_id": 3432016, "pref_name": "SID7971275 ", "inchikey": "QGHWHUHDQUDRRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15FN2O3/c1-3-20-13(18)11-8(2)16-14(19)17-12(11)9-4-6-10(15)7-5-9/h4-7,12H,3H2,1-2H3,(H2,16,17,19)", "smiles": "CCOC(=O)C1=C(C)NC(=O)NC1c2ccc(F)cc2"}, {"compound_id": 3262005, "pref_name": "[2-[(DIAZOACETYL)OXY]ETHYL]TRIMETHYLAMMONIUM BROMIDE", "inchikey": "VFPNWSNAEHVDGI-UHFFFAOYSA-M", "inchi": "InChI=1/C7H14N3O2.BrH/c1-10(2,3)4-5-12-7(11)6-9-8;/h6H,4-5H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].[N-]=[N+]=CC(=O)OCC[N+](C)(C)C"}, {"compound_id": 3435494, "pref_name": "3-(2-(ALLYLTHIO)-6-CHLOROBENZO[D]THIAZOL-5-YL)-5-TERT-BUTYL-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "WJOPEUUFXOPDOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3O2S2/c1-5-6-23-14-18-10-8-11(9(17)7-12(10)24-14)20-15(21)22-13(19-20)16(2,3)4/h5,7-8H,1,6H2,2-4H3", "smiles": "CC(C)(C)C1=NN(C(=O)O1)c2cc3nc(SCC=C)sc3cc2Cl"}, {"compound_id": 3433881, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID BUT-2-ENYLIDENE-HYDRAZIDE", "inchikey": "UIBXUQKBDZXYRC-PVJLSQOWSA-N", "inchi": "InChI=1S/C16H18N4O2/c1-4-6-9-17-19-16(22)13-10-20(5-2)15-12(14(13)21)8-7-11(3)18-15/h4,6-10H,5H2,1-3H3,(H,19,22)/b6-4+,17-9+", "smiles": "CCN1C=C(C(=O)N\\N=C\\C=C\\C)C(=O)c2ccc(C)nc12"}, {"compound_id": 3260979, "pref_name": "4-CHLORO-3-NITRO-N-(2,4,5-TRICHLOROPHENYL)BENZAMIDE", "inchikey": "CMOOHRSXPUWGIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H6Cl4N2O3/c14-7-2-1-6(3-12(7)19(21)22)13(20)18-11-5-9(16)8(15)4-10(11)17/h1-5H,(H,18,20)", "smiles": "O=C(NC1=CC(Cl)=C(Cl)C=C1Cl)C2=CC=C(Cl)C(=C2)[N+](=O)[O-]"}, {"compound_id": 3254137, "pref_name": "14-HYDROXYSPARTEINE", "inchikey": "AFEKUFYCNWZEGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-15,18H,1-10H2", "smiles": "C1CCN2CC3CC(CN4C3CCCC4O)C2C1"}, {"compound_id": 3225434, "pref_name": "TETRASODIUM N,N'-(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS[N-(CARBOXYLATOMETHYL)AMINOACETATE]", "inchikey": "WVLHRQIONFUVLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O10/c1-33-17-7-13(3-5-15(17)23(9-19(25)26)10-20(27)28)14-4-6-16(18(8-14)34-2)24(11-21(29)30)12-22(31)32/h3-8H,9-12H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)", "smiles": "[Na+].[Na+].[Na+].[Na+].COc1cc(ccc1N(CC([O-])=O)CC([O-])=O)c2ccc(N(CC([O-])=O)CC([O-])=O)c(OC)c2"}, {"compound_id": 3203071, "pref_name": "4-TERT-BUTYLANILINE", "inchikey": "WRDWWAVNELMWAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3", "smiles": "CC(C)(C)c1ccc(N)cc1"}, {"compound_id": 3451141, "pref_name": "3-(5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL)-4HPYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "QUAYZBXIJGSNEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClN4O2/c17-11-6-4-10(5-7-11)14-19-20-15(23-14)12-9-18-13-3-1-2-8-21(13)16(12)22/h1-9H", "smiles": "Clc1ccc(cc1)c2oc(nn2)C3=CN=C4C=CC=CN4C3=O"}, {"compound_id": 3225486, "pref_name": "N,N'-(3,3'-DIMETHOXY(1,1'-BIPHENYL)-4,4'-DIYL)BIS(4-HYDROXY-3-NITROBENZAMIDE)", "inchikey": "NSOJHZNYFZPPGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N4O10/c1-41-25-13-15(3-7-19(25)29-27(35)17-5-9-23(33)21(11-17)31(37)38)16-4-8-20(26(14-16)42-2)30-28(36)18-6-10-24(34)22(12-18)32(39)40/h3-14,33-34H,1-2H3,(H,29,35)(H,30,36)", "smiles": "COc1c(NC(=O)c2cc(c(O)cc2)[N+](=O)[O-])ccc(c1)c1cc(OC)c(NC(=O)c2cc(c(O)cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3201785, "pref_name": "A,A-DICYCLOPROPYL-4-FLUOROBENZYL ALCOHOL", "inchikey": "UZLKOZBJNPWGSK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15FO/c14-12-7-5-11(6-8-12)13(15,9-1-2-9)10-3-4-10/h5-10,15H,1-4H2", "smiles": "FC1=CC=C(C=C1)C(O)(C2CC2)C3CC3"}, {"compound_id": 3249151, "pref_name": "3-(2-METHOXYETHYLIDENE)-1,1,5-TRIMETHYLCYCLOHEXANE", "inchikey": "UWIFFJDQTKPKGO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-10-7-11(5-6-13-4)9-12(2,3)8-10/h5,10H,6-9H2,1-4H3", "smiles": "O(C)CC=C1CC(C)CC(C)(C)C1"}, {"compound_id": 3233431, "pref_name": "BENZENESULFONIC ACID, 3-[(4-AMINO-3-METHOXYPHENYL)AZO]-", "inchikey": "FUWKWQCNMNPILC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O4S/c1-20-13-8-10(5-6-12(13)14)16-15-9-3-2-4-11(7-9)21(17,18)19/h2-8H,14H2,1H3,(H,17,18,19)/b16-15+", "smiles": "COc1c(N)ccc(c1)N=Nc1cccc(c1)S(=O)(=O)O"}, {"compound_id": 3457529, "pref_name": "2-(8-METHOXY-2-OXO-2H-CHROMEN-3-YL)-7-METHYL-5HCHROMENO[4,3-B]PYRIDIN-5-ONE", "inchikey": "UPXYDXYKCYTHFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15NO5/c1-12-5-3-7-14-19-15(22(25)28-20(12)14)9-10-17(24-19)16-11-13-6-4-8-18(27-2)21(13)29-23(16)26/h3-11H,1-2H3", "smiles": "COc1cccc2C=C(C(=O)Oc12)c3ccc4C(=O)Oc5c(C)cccc5c4n3"}, {"compound_id": 3454179, "pref_name": "2-METHOXY-N-METHYL-2-(3-(O-TOLYLOXYMETHYL)PHENYL)ACETAMIDE", "inchikey": "IVHPFDYPAAFNAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO3/c1-13-7-4-5-10-16(13)22-12-14-8-6-9-15(11-14)17(21-3)18(20)19-2/h4-11,17H,12H2,1-3H3,(H,19,20)", "smiles": "CNC(=O)C(OC)c1cccc(COc2ccccc2C)c1"}, {"compound_id": 3447294, "pref_name": "3-((2S,3R,4S,6S)-3,4-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-6-(3-HYDROXY-8-(HYDROXYMETHYL)-2,6,10,12-TETRAMETHYLOCTADECA-4,6,9-TRIEN-2-YL)-4-METHOXY-2H-PYRAN-2-ONE", "inchikey": "YZTWXHSWFLKSLQ-MPFYGWOGSA-N", "inchi": "InChI=1S/C35H56O9/c1-8-9-10-11-12-22(2)15-24(4)17-25(20-36)16-23(3)13-14-29(39)35(5,6)30-19-28(42-7)31(34(41)44-30)33-32(40)27(38)18-26(21-37)43-33/h13-14,16-17,19,22,25-27,29,32-33,36-40H,8-12,15,18,20-21H2,1-7H3/b14-13+,23-16+,24-17-/t22?,25?,26-,27-,29?,32+,33-/m0/s1", "smiles": "CCCCCCC(C)C\\C(=C/C(CO)\\C=C(/C)\\C=C\\C(O)C(C)(C)C1=CC(=C([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)C(=O)O1)OC)\\C"}, {"compound_id": 3431933, "pref_name": "PHENAMIPHOS", "inchikey": "ZCJPOPBZHLUFHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)", "smiles": "CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1"}, {"compound_id": 3212736, "pref_name": "TIGESTOL", "inchikey": "DHOKBGHAEUVRMO-SLHNCBLASA-N", "inchi": "InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,16-18,21H,4-13H2,2H3/t16-,17-,18+,19+,20+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=C3CCCC4)[C@@H]1CC[C@@]2(O)C#C"}, {"compound_id": 3203611, "pref_name": "SODIUM P-[3-(P-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]BENZENESULPHINATE", "inchikey": "ZFCKILMXBFBMCM-UHFFFAOYSA-M", "inchi": "InChI=1/C15H13ClN2O2S.Na/c16-12-3-1-11(2-4-12)15-9-10-18(17-15)13-5-7-14(8-6-13)21(19)20;/h1-8H,9-10H2,(H,19,20);/q;+1/p-1", "smiles": "[Na+].O=S([O-])C1=CC=C(C=C1)N2N=C(C=3C=CC(Cl)=CC3)CC2"}, {"compound_id": 3428555, "pref_name": "(4,4,6-TRIOXO-5-PYRIDIN-2-YLMETHYL-5,6-DIHYDRO-4H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-7-YL)-ACETONITRILE", "inchikey": "DNAWKBIOERUGIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O3S2/c14-4-6-16-11-8-21-9-12(11)22(19,20)17(13(16)18)7-10-3-1-2-5-15-10/h1-3,5,8-9H,6-7H2", "smiles": "O=C1N(CC#N)c2cscc2S(=O)(=O)N1Cc3ccccn3"}, {"compound_id": 3240079, "pref_name": "PRAZITONE", "inchikey": "UGZAKKMLMJITLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O3/c20-13-16(11-6-2-1-3-7-11,14(21)19-15(22)18-13)10-12-8-4-5-9-17-12/h1-3,6-7,12,17H,4-5,8-10H2,(H2,18,19,20,21,22)", "smiles": "O=C1NC(=O)C(CC2CCCCN2)(C(=O)N1)c3ccccc3"}, {"compound_id": 3217887, "pref_name": "1-AMINO-4-(CYCLOHEXYLAMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-CARBOXAMIDE", "inchikey": "NTQMUNJWJPLBFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O3/c22-18-14(21(23)27)10-15(24-11-6-2-1-3-7-11)16-17(18)20(26)13-9-5-4-8-12(13)19(16)25/h4-5,8-11,24H,1-3,6-7,22H2,(H2,23,27)", "smiles": "NC(=O)c1cc(NC2CCCCC2)c2C(=O)c3c(cccc3)C(=O)c2c1N"}, {"compound_id": 3258962, "pref_name": "CALIX[4]ARENE", "inchikey": "YPNHVQZZPXPQOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24O4/c29-25-17-5-1-6-18(25)14-20-8-3-10-22(27(20)31)16-24-12-4-11-23(28(24)32)15-21-9-2-7-19(13-17)26(21)30/h1-12,29-32H,13-16H2", "smiles": "OC1=C2CC3=CC=CC(CC4=C(O)C(CC5=C(O)C(CC1=CC=C2)=CC=C5)=CC=C4)=C3O"}, {"compound_id": 3257120, "pref_name": "5-[(4-AMINO-5-METHOXY-2-TOLYL)AZO]SALICYLIC ACID", "inchikey": "GYFIHCVUPLPXFH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15N3O4/c1-8-5-11(16)14(22-2)7-12(8)18-17-9-3-4-13(19)10(6-9)15(20)21/h3-7,19H,16H2,1-2H3,(H,20,21)", "smiles": "O=C(O)C1=CC(N=NC=2C=C(OC)C(N)=CC2C)=CC=C1O"}, {"compound_id": 2123631, "pref_name": "DESOXIMETASONE", "inchikey": "VWVSBHGCDBMOOT-IIEHVVJPSA-N", "inchi": "InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO"}, {"compound_id": 3211695, "pref_name": "HYDROCORTISONE 21-ACETATE", "inchikey": "ALEXXDVDDISNDU-UHFFFAOYSA-N", "smiles": "CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C"}, {"compound_id": 3198282, "pref_name": "CIS-DIALLATE", "inchikey": "SPANOECCGNXGNR-UITAMQMPSA-N", "inchi": "InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5-", "smiles": "CC(C)N(C(C)C)C(=O)SCC(Cl)=CCl"}, {"compound_id": 3251737, "pref_name": "2,2-BIS(HYDROXYMETHYL)BUTYL DECANOATE", "inchikey": "WRVVCBZDSPNHLD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O4/c1-3-5-6-7-8-9-10-11-15(19)20-14-16(4-2,12-17)13-18/h17-18H,3-14H2,1-2H3", "smiles": "O=C(OCC(CO)(CO)CC)CCCCCCCCC"}, {"compound_id": 3205055, "pref_name": "2-DODECYLHEXADECYL OCTANOATE", "inchikey": "PYPZOHGTMJFJCP-UHFFFAOYSA-N", "inchi": "InChI=1/C36H72O2/c1-4-7-10-13-15-17-19-20-22-24-27-29-32-35(34-38-36(37)33-30-25-12-9-6-3)31-28-26-23-21-18-16-14-11-8-5-2/h35H,4-34H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCCCCCC)CCCCCCCCCCCCCC)CCCCCCC"}, {"compound_id": 3437539, "pref_name": "ETHYL 2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)-3-PHENYLACRYLATE", "inchikey": "QKHKDTLKRSURRM-XQNSMLJCSA-N", "inchi": "InChI=1S/C27H23NO5S/c1-2-32-26(30)23(16-18-6-4-3-5-7-18)20-10-14-22(15-11-20)33-21-12-8-19(9-13-21)17-24-25(29)28-27(31)34-24/h3-16,24H,2,17H2,1H3,(H,28,29,31)/b23-16+", "smiles": "CCOC(=O)\\C(=C\\c1ccccc1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3220608, "pref_name": "DIMETHOXYMETHYLVINYLSILANE", "inchikey": "ORHSGYTWJUDWKU-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O2Si/c1-4-8-5(6-2)7-3/h4-5H,1,8H2,2-3H3", "smiles": "O(C)C(OC)[SiH2]C=C"}, {"compound_id": 3448186, "pref_name": "PHENOPYLATE", "inchikey": "WKMRIBJBDSRIMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11Cl2NO2/c12-8-3-4-10(9(13)7-8)16-11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2", "smiles": "Clc1ccc(OC(=O)N2CCCC2)c(Cl)c1"}, {"compound_id": 3221835, "pref_name": "4-HEPTYLDIPHENYLAMINE", "inchikey": "FHJMSDCQQHIAFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N/c1-2-3-4-5-7-10-17-13-15-19(16-14-17)20-18-11-8-6-9-12-18/h6,8-9,11-16,20H,2-5,7,10H2,1H3", "smiles": "CCCCCCCc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3202687, "pref_name": "8-AMINO-2,6-DIMETHYLOCT-6-EN-2-OL", "inchikey": "RJZZKFVNBRIPQD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21NO/c1-9(6-8-11)5-4-7-10(2,3)12/h6,12H,4-5,7-8,11H2,1-3H3", "smiles": "OC(C)(C)CCCC(=CCN)C"}, {"compound_id": 3448234, "pref_name": "5-METHYL-2-(4,4,4-TRIFLUOROMETHYLBUTANOYL)-3(2H)-ISOXAZOLONE", "inchikey": "LGZBVDJEOITEHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8F3NO3/c1-5-4-7(14)12(15-5)6(13)2-3-8(9,10)11/h4H,2-3H2,1H3", "smiles": "CC1=CC(=O)N(O1)C(=O)CCC(F)(F)F"}, {"compound_id": 3448120, "pref_name": "(1S,3AS,4R,6AR)-4-(2,6-DIMETHOXYPHENOXY)-1-(7-METHOXY-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "UZYGNYIWFIEQRS-MOQAYIMBSA-N", "inchi": "InChI=1S/C23H26O9/c1-25-15-5-4-6-16(26-2)21(15)32-22-23(24)12-31-20(14(23)11-30-22)13-9-18-19(10-17(13)27-3)29-8-7-28-18/h4-6,9-10,14,20,22,24H,7-8,11-12H2,1-3H3/t14-,20-,22-,23-/m1/s1", "smiles": "COc1cccc(OC)c1O[C@H]2OC[C@@H]3[C@H](OC[C@]23O)c4cc5OCCOc5cc4OC"}, {"compound_id": 3436472, "pref_name": "2-[4-(4-PHENYLPIPERAZIN-1-YL)BUTOXY]BENZAMIDE", "inchikey": "QXBBYLSYGCISJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O2/c22-21(25)19-10-4-5-11-20(19)26-17-7-6-12-23-13-15-24(16-14-23)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2,(H2,22,25)", "smiles": "NC(=O)c1ccccc1OCCCCN2CCN(CC2)c3ccccc3"}, {"compound_id": 3245090, "pref_name": "2,6-DIMETHOXYPHENOL", "inchikey": "KLIDCXVFHGNTTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3", "smiles": "O(c(c(O)c(OC)cc1)c1)C"}, {"compound_id": 3200305, "pref_name": "PTEROSIN A", "inchikey": "BDZJLPDYMKPKGC-HNNXBMFYSA-N", "inchi": "InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1", "smiles": "CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO"}, {"compound_id": 3214899, "pref_name": "17-HYDROXY-7,9-HEPTADECADIENE-11,13-DIYN-4-ONE", "inchikey": "LNUGFLAFCOXHNN-ONNLMXTPSA-N", "inchi": "InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,18H,2,11-16H2,1H3/b6-4+,10-8+", "smiles": "CCCC(=O)CC/C=C/C=C/C#CC#CCCCO"}, {"compound_id": 3442284, "pref_name": "7-FLUORO-6-(7-METHYL-4-OXO-5-(TRIFLUOROMETHYL)-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-4-(PROP-2-YNYL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "KQBKOUPWTBWMLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10F4N6O3/c1-3-4-26-10-6-9(8(18)5-11(10)30-7-12(26)28)27-16(29)13-14(17(19,20)21)23-25(2)15(13)22-24-27/h1,5-6H,4,7H2,2H3", "smiles": "Cn1nc(c2C(=O)N(N=Nc12)c3cc4N(CC#C)C(=O)COc4cc3F)C(F)(F)F"}, {"compound_id": 3451203, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-CYCLOPROPYL-N,N-DIMETHYL-4-OXO-3H-IMIDAZO[4,5-C]PYRIDINE-5(4H)-CARBOXAMIDE", "inchikey": "QVZJJYXHIFNUDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N8O2/c1-32(2)26(36)33-14-13-21-22(25(33)35)34(24(27-21)18-11-12-18)15-16-7-9-17(10-8-16)19-5-3-4-6-20(19)23-28-30-31-29-23/h3-10,13-14,18H,11-12,15H2,1-2H3,(H,28,29,30,31)", "smiles": "CN(C)C(=O)N1C=Cc2nc(C3CC3)n(Cc4ccc(cc4)c5ccccc5c6nnn[nH]6)c2C1=O"}, {"compound_id": 3444718, "pref_name": "9-(3-CYANOPHENYL)-3,6-DIMETHYL-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "MXSQRQFSXBPFHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O2/c1-12-6-16-21(18(25)8-12)20(15-5-3-4-14(10-15)11-23)22-17(24-16)7-13(2)9-19(22)26/h3-5,10,12-13,20,24H,6-9H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4cccc(c4)C#N)C(=O)CC(C)C3"}, {"compound_id": 3251189, "pref_name": "1H-BENZIMIDAZOLIUM, 1,2-DIMETHYL-3-[(4-SULFOPHENYL)METHYL]-5-(TRIFLUOROMETHYL)-, INNER SALT", "inchikey": "KGIXTUWNRFHNHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F3N2O3S/c1-11-21(2)15-8-5-13(17(18,19)20)9-16(15)22(11)10-12-3-6-14(7-4-12)26(23,24)25/h3-9H,10H2,1-2H3", "smiles": "Cc1[n+](C)c2ccc(cc2n1Cc1ccc(cc1)S(=O)(=O)[O-])C(F)(F)F"}, {"compound_id": 3237830, "pref_name": "9-OCTADECENAMIDE, N,N'-1,2-ETHANEDIYLBIS-, (9Z,9'Z)-", "inchikey": "OXDXXMDEEFOVHR-CLFAGFIQSA-N", "inchi": "InChI=1S/C38H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H,39,41)(H,40,42)/b19-17-,20-18-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)NCCNC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3447896, "pref_name": "LIMONOL", "inchikey": "ZFIURKZEANVFML-RVWQQJOKSA-N", "inchi": "InChI=1S/C26H32O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-17,19-20,27H,5,7,9-10,12H2,1-4H3/t14-,15-,16+,17-,19+,20+,23-,24-,25+,26+/m0/s1", "smiles": "CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]4CC[C@@]5(C)[C@H](OC(=O)[C@H]6O[C@@]56[C@]4(C)[C@H](O)C[C@@H]13)c7cocc7"}, {"compound_id": 3221352, "pref_name": "2,3,5-TRICHLORO-6-HYDRAZINO-4-(PROPYLTHIO)PYRIDINE", "inchikey": "PHWBAMXWUKSDDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10Cl3N3S/c1-2-3-15-6-4(9)7(11)13-8(14-12)5(6)10/h2-3,12H2,1H3,(H,13,14)", "smiles": "CCCSc1c(Cl)c(NN)nc(Cl)c1Cl"}, {"compound_id": 3457929, "pref_name": "N-(2-(5-(METHYLTHIO)-4-OXO-4H-PYRIDO[2,3,4-KL]ACRIDIN-6-YL)ETHYL)PROPIONAMIDE", "inchikey": "KPOVGYNQEGBEMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O2S/c1-3-16(25)22-10-9-14-18-17-13(12-6-4-5-7-15(12)24-18)8-11-23-19(17)20(26)21(14)27-2/h4-8,11H,3,9-10H2,1-2H3,(H,22,25)", "smiles": "CCC(=O)NCCC1=C(SC)C(=O)c2nccc3c4ccccc4nc1c23"}, {"compound_id": 3236437, "pref_name": "2-IODOHEXANE", "inchikey": "XCEDNORUDUKWGK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13I/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3", "smiles": "IC(C)CCCC"}, {"compound_id": 3193992, "pref_name": "IOMETIN (125 I)", "inchikey": "XKUMTLINEKGTOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18IN3/c1-18(2)9-3-7-16-13-6-8-17-14-10-11(15)4-5-12(13)14/h4-6,8,10H,3,7,9H2,1-2H3,(H,16,17)", "smiles": "CN(C)CCCNc1ccnc2cc(I)ccc12"}, {"compound_id": 3203062, "pref_name": "SALICYLIC ACID DIHYDROGEN PHOSPHATE", "inchikey": "FFKUDWZICMJVPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)", "smiles": "OC(=O)c1ccccc1OP(=O)(O)O"}, {"compound_id": 3204339, "pref_name": "4- HYDROXYTACRINE", "inchikey": "BISIFJGUTDFVFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h1-2,4,6,11,16H,3,5,7H2,(H2,14,15)", "smiles": "c1ccc2c(c1)c(c1CCCC(c1n2)O)N"}, {"compound_id": 3456179, "pref_name": "N-(PYRIDIN-2-YL)-1-PHENYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "MQICGKNRYOBMGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N4O/c17-16(18,19)14-12(15(24)21-13-8-4-5-9-20-13)10-23(22-14)11-6-2-1-3-7-11/h1-10H,(H,20,21,24)", "smiles": "FC(F)(F)c1nn(cc1C(=O)Nc2ccccn2)c3ccccc3"}, {"compound_id": 3437453, "pref_name": "3-NAPHTHALEN-1-YL-5-(4-NITRO-PHENYL)-4,5-DIHYDROPYRAZOLE-1-CARBOXYLIC ACID AMIDE", "inchikey": "NWKGSAQRDLKUHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O3/c21-20(25)23-19(14-8-10-15(11-9-14)24(26)27)12-18(22-23)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,19H,12H2,(H2,21,25)", "smiles": "NC(=O)N1N=C(CC1c2ccc(cc2)[N+](=O)[O-])c3cccc4ccccc34"}, {"compound_id": 3238766, "pref_name": "5-AMINO-2,4-DICHLOROPHENOXYACETIC ACID", "inchikey": "VMNPETQUBQUXAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl2NO3/c9-4-1-5(10)7(2-6(4)11)14-3-8(12)13/h1-2H,3,11H2,(H,12,13)", "smiles": "Nc1c(Cl)cc(Cl)c(OCC(=O)O)c1"}, {"compound_id": 3208445, "pref_name": "UREA, N'-(4-ETHOXYPHENYL)-N,N-DIMETHYL-", "inchikey": "ACOZWFISMVUEHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O2/c1-4-15-10-7-5-9(6-8-10)12-11(14)13(2)3/h5-8H,4H2,1-3H3,(H,12,14)", "smiles": "CCOc1ccc(NC(=O)N(C)C)cc1"}, {"compound_id": 3232894, "pref_name": "3-(CHLOROMETHYL)-1-METHYLPIPERIDINE", "inchikey": "FFOIFAAVWJZLFE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14ClN/c1-9-4-2-3-7(5-8)6-9/h7H,2-6H2,1H3", "smiles": "CN1CCCC(CCl)C1"}, {"compound_id": 3441578, "pref_name": "(E/Z)-13-(2-CHLORO-6-FLUOROBENZYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "JGPANZQJHGFBIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31ClFNO3/c23-20-13-9-14-21(24)19(20)17-28-25-18-11-7-5-3-1-2-4-6-8-15-22(26)27-16-10-12-18/h9,13-14H,1-8,10-12,15-17H2", "smiles": "Fc1cccc(Cl)c1CO\\N=C/2\\CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3442114, "pref_name": "(Z)-METHYL N-2-((E)-(5,6-DIHYDRO-1,4,2-DIOXAZIN-3-YL)(METHOXYIMINO)METHYL)BENZYLOXY-3,5-BIS(TRIFLUOROMETHYL)BENZIMIDOTHIOATE", "inchikey": "LNSHNKIIOYEPHD-AKIPYVMOSA-N", "inchi": "InChI=1S/C22H19F6N3O4S/c1-32-29-18(19-30-34-8-7-33-19)17-6-4-3-5-13(17)12-35-31-20(36-2)14-9-15(21(23,24)25)11-16(10-14)22(26,27)28/h3-6,9-11H,7-8,12H2,1-2H3/b29-18+,31-20-", "smiles": "CO\\N=C(\\C1=NOCCO1)/c2ccccc2CO\\N=C(/SC)\\c3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3195383, "pref_name": "PHOSPHOROCHLORIDOTHIOIC ACID, O-ETHYL O-(1-METHYLETHYL) ESTER", "inchikey": "YFCPDTHWTNVJIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12ClO2PS/c1-4-7-9(6,10)8-5(2)3/h5H,4H2,1-3H3", "smiles": "CCO[P](Cl)(=S)OC(C)C"}, {"compound_id": 3247959, "pref_name": "3-\u200bCYCLOHEXENE-\u200b1-\u200bCARBONITRILE", "inchikey": "GYBNBQFUPDFFQX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-5H2", "smiles": "N#CC1CCC=CC1"}, {"compound_id": 3432718, "pref_name": "3-(2-CHLORO-8-METHYLQUINOLIN-3-YL)-1-(2,5-DIMETHYLTHIOPHEN-3-YL)PROP-2-EN-1-ONE ", "inchikey": "IRMAGGLAVJYSDJ-BQYQJAHWSA-N", "inchi": "InChI=1S/C19H16ClNOS/c1-11-5-4-6-14-10-15(19(20)21-18(11)14)7-8-17(22)16-9-12(2)23-13(16)3/h4-10H,1-3H3/b8-7+", "smiles": "Cc1cc(C(=O)\\C=C\\c2cc3cccc(C)c3nc2Cl)c(C)s1"}, {"compound_id": 3248006, "pref_name": "BETA-N-METHYLAMINO-L-ALANINE", "inchikey": "UJVHVMNGOZXSOZ-VKHMYHEASA-N", "inchi": "InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1", "smiles": "CNC[C@H](N)C(O)=O"}, {"compound_id": 3240097, "pref_name": "TREBENZOMINE", "inchikey": "FDJAKSHVOONYHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-9-11(13(2)3)8-10-6-4-5-7-12(10)14-9/h4-7,9,11H,8H2,1-3H3", "smiles": "[H+].[Cl-].CC1Oc2ccccc2CC1N(C)C"}, {"compound_id": 3228922, "pref_name": "OCTANE-1,3-DIOL", "inchikey": "DCTMXCOHGKSXIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3", "smiles": "CCCCCC(CCO)O;CCCCCC(O)CCO"}, {"compound_id": 3431899, "pref_name": "TRANS-N-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "DLQXAWIVHRHOQT-MEMLXQNLSA-N", "inchi": "InChI=1S/C29H32ClN9O/c1-37-13-15-38(16-14-37)20-9-11-21(12-10-20)39-28-24(27(31)32-17-33-28)25(36-39)18-5-7-19(8-6-18)34-29-35-23-4-2-3-22(30)26(23)40-29/h2-8,17,20-21H,9-16H2,1H3,(H,34,35)(H2,31,32,33)/t20-,21-", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@H](CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)cc4)c7c(N)ncnc37"}, {"compound_id": 3250348, "pref_name": "2,6-DIFLUOROANILINE", "inchikey": "ODUZJBKKYBQIBX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5F2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2", "smiles": "FC1=CC=CC(F)=C1N"}, {"compound_id": 3193952, "pref_name": "SODIUM HYDROGEN (4-METHYLSULPHONATOPHENOXY)ACETATE", "inchikey": "RJTAXJXQJCDFOY-UHFFFAOYSA-L", "inchi": "InChI=1/C9H10O6S.Na/c1-6-2-3-7(15-5-9(10)11)8(4-6)16(12,13)14;/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14);/q;+1/p-2", "smiles": "[Na+].O=C([O-])COC1=CC=C(C=C1S(=O)(=O)[O-])C"}, {"compound_id": 3445138, "pref_name": "1-(4-CHLOROPHENYL)-3-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)UREA", "inchikey": "CJOBAPVMEKJRLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN4O2/c1-10-18-14-5-3-2-4-13(14)15(22)21(10)20-16(23)19-12-8-6-11(17)7-9-12/h2-9H,1H3,(H2,19,20,23)", "smiles": "CC1=Nc2ccccc2C(=O)N1NC(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3454794, "pref_name": "6-FLUORO-1-ISOPROPYL-1-METHYL-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "BVDAIPXHAUMHPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19F/c1-10(2)14(3)8-4-5-11-9-12(15)6-7-13(11)14/h6-7,9-10H,4-5,8H2,1-3H3", "smiles": "CC(C)C1(C)CCCc2cc(F)ccc12"}, {"compound_id": 3447279, "pref_name": "N-(2,4-DIFLUOROPHENYL)-N-ISOPROPYL-5-METHYL-3-OXO-4-(PROPYLTHIO)ISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "BMSRJCVUQFHVGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20F2N2O3S/c1-5-8-25-15-11(4)24-21(16(15)22)17(23)20(10(2)3)14-7-6-12(18)9-13(14)19/h6-7,9-10H,5,8H2,1-4H3", "smiles": "CCCSC1=C(C)ON(C(=O)N(C(C)C)c2ccc(F)cc2F)C1=O"}, {"compound_id": 3238033, "pref_name": "1-PENTAFLUOROBENZOYL-1H-IMIDAZOLE", "inchikey": "DOLREFXBQXCDOR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H3F5N2O/c11-5-4(10(18)17-2-1-16-3-17)6(12)8(14)9(15)7(5)13/h1-3H", "smiles": "O=C(C=1C(F)=C(F)C(F)=C(F)C1F)N2C=NC=C2"}, {"compound_id": 3449180, "pref_name": "2-ALLYL-6-ETHOXYPHENOL", "inchikey": "OAAQJIVRKPUMJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-3-6-9-7-5-8-10(11(9)12)13-4-2/h3,5,7-8,12H,1,4,6H2,2H3", "smiles": "CCOc1cccc(CC=C)c1O"}, {"compound_id": 3241767, "pref_name": "5-[3-(1-ETHOXYETHOXY)-3-METHYL-4-PENTEN-1-YNYL]-2,4,6,6-TETRAMETHYL-5,6,7,7A-TETRAHYDRO-1,3-BENZODIOXOL-5-OL", "inchikey": "RZEIWRMMULENKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32O5/c1-9-20(8,26-15(4)23-10-2)11-12-21(22)14(3)18-17(13-19(21,6)7)24-16(5)25-18/h9,15-17,22H,1,10,13H2,2-8H3", "smiles": "CCOC(C)OC(C)(C=C)C#CC1(O)C(C)=C2OC(C)OC2CC1(C)C"}, {"compound_id": 3438083, "pref_name": "4-(4-BUTOXYBENZOYL)-1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-1H-PYRAZOL-3(2H)-ONE", "inchikey": "WYKMKGAQPIBZPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22Cl2N2O4/c1-2-3-16-34-22-14-4-17(5-15-22)24(31)23-25(32)29(20-10-6-18(27)7-11-20)30(26(23)33)21-12-8-19(28)9-13-21/h4-15,32H,2-3,16H2,1H3", "smiles": "CCCCOc1ccc(cc1)C(=O)C2=C(O)N(N(C2=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3457518, "pref_name": "7-(5-CHLORO-2-HYDROXYPHENYL)-4-(3-(4-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOL-4YL)-3,7-DIMETHYL-1-PHENYL-4,6,7,8-TETRAHYDROPYRAZOLO[4',3':5,6]PYRANO[2,3-D]PYRIMIDIN-5(1H)-ONE", "inchikey": "IBHLSBQRYPPZFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H31ClN6O4/c1-22-31-32(28-21-44(25-10-6-4-7-11-25)43-34(28)23-14-17-27(48-3)18-15-23)33-35(47)40-38(2,29-20-24(39)16-19-30(29)46)41-36(33)49-37(31)45(42-22)26-12-8-5-9-13-26/h4-21,32,41,46H,1-3H3,(H,40,47)", "smiles": "COc1ccc(cc1)c2nn(cc2C3C4=C(NC(C)(NC4=O)c5cc(Cl)ccc5O)Oc6c3c(C)nn6c7ccccc7)c8ccccc8"}, {"compound_id": 3203155, "pref_name": "[[1-[2-(2-BENZOTHIAZOLYLTHIO)ETHYL]-1,2,3,4-TETRAHYDRO-2,2,4-TRIMETHYLQUINOLIN-6-YL]METHYLENE]MALONONITRILE", "inchikey": "KUWSCZAJGCYZFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H24N4S2/c1-17-14-25(2,3)29(10-11-30-24-28-21-6-4-5-7-23(21)31-24)22-9-8-18(13-20(17)22)12-19(15-26)16-27/h4-9,12-13,17H,10-11,14H2,1-3H3", "smiles": "N#CC(C#N)=CC1=CC=C2C(=C1)C(C)CC(N2CCSC3=NC=4C=CC=CC4S3)(C)C"}, {"compound_id": 3449676, "pref_name": "1-METHOXY-3-METHYL-1-(2-((2-(PHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)UREA", "inchikey": "USMLJTOZMAMYKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20F3N5O3/c1-25-20(30)29(31-2)16-11-7-6-8-14(16)13-32-18-12-17(21(22,23)24)27-19(28-18)26-15-9-4-3-5-10-15/h3-12H,13H2,1-2H3,(H,25,30)(H,26,27,28)", "smiles": "CNC(=O)N(OC)c1ccccc1COc2cc(nc(Nc3ccccc3)n2)C(F)(F)F"}, {"compound_id": 3208733, "pref_name": "4-NITROPHENYL N-(BENZYLOXYCARBONYL)-L-TRYPTOPHANATE", "inchikey": "MGXAOGDOJXOYRA-QHCPKHFHSA-N", "inchi": "InChI=1/C25H21N3O6/c29-24(34-20-12-10-19(11-13-20)28(31)32)23(14-18-15-26-22-9-5-4-8-21(18)22)27-25(30)33-16-17-6-2-1-3-7-17/h1-13,15,23,26H,14,16H2,(H,27,30)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])CC3=CNC=4C=CC=CC43"}, {"compound_id": 3230267, "pref_name": "3-ETHOXY-2-METHYLACRYLALDEHYDE", "inchikey": "KDOAHVPFGIYCEU-AATRIKPKSA-N", "inchi": "InChI=1/C6H10O2/c1-3-8-5-6(2)4-7/h4-5H,3H2,1-2H3", "smiles": "O=CC(=COCC)C"}, {"compound_id": 3441245, "pref_name": "1-T-BUTYL-3-(ALPHA-HYDROXY-4-CHLOROBENZYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "FYWBYGMXPNQCEY-SEYXRHQNSA-N", "inchi": "InChI=1S/C15H16ClNO3/c1-15(2,3)17-8-11(18)12(14(17)20)13(19)9-4-6-10(16)7-5-9/h4-7,19H,8H2,1-3H3/b13-12-", "smiles": "CC(C)(C)N1CC(=O)\\C(=C(\\O)/c2ccc(Cl)cc2)\\C1=O"}, {"compound_id": 3255530, "pref_name": "1,5-DIHYDRO-3-ISOPROPYL-8-METHYL-[1,3]DIOXEPINO[5,6-C]PYRIDIN-9-OL", "inchikey": "JTDBGJWBSDBUQB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO3/c1-7(2)12-15-5-9-4-13-8(3)11(14)10(9)6-16-12/h4,7,12,14H,5-6H2,1-3H3", "smiles": "OC=1C(=NC=C2C1COC(OC2)C(C)C)C"}, {"compound_id": 2318674, "pref_name": "PENTAERYTHRITOL TETRANITRATE", "inchikey": "TZRXHJWUDPFEEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2", "smiles": "O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]"}, {"compound_id": 3453764, "pref_name": "4-(ISOBUTYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "WHLXFWCJJHZQBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3S2/c1-8(2)7-15-9-4-5-11-10(6-9)14-16(3,12)13/h4-6,8H,7H2,1-3H3", "smiles": "CC(C)CSc1ccnc(OS(=O)(=O)C)c1"}, {"compound_id": 3428089, "pref_name": "2-[(2-{4-[4-AMINO-5-(3-METHOXY-PHENYL)-PYRROLO[2,3-D]PYRIMIDIN-7-YL]-PHENYL}-ETHYL)-METHYL-AMINO]-ETHANOL ", "inchikey": "DYVPNYHYZSMFSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N5O2/c1-28(12-13-30)11-10-17-6-8-19(9-7-17)29-15-21(18-4-3-5-20(14-18)31-2)22-23(25)26-16-27-24(22)29/h3-9,14-16,30H,10-13H2,1-2H3,(H2,25,26,27)", "smiles": "COc1cccc(c1)c2cn(c3ccc(CCN(C)CCO)cc3)c4ncnc(N)c24"}, {"compound_id": 3216257, "pref_name": "3,3,4,4,5,5,6,6,6-NONAFLUOROHEXYL 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"QWOZZTWBWQMEPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O3/c1-4-11-8(3)6-10-5-7(2)9/h7-9H,4-6H2,1-3H3", "smiles": "CCOC(C)COCC(C)O"}, {"compound_id": 3434429, "pref_name": "CARABRYL 2,3-DIMETHOXYBENZOATE", "inchikey": "HXLYLVZWNGILLL-CANVIVFDSA-N", "inchi": "InChI=1S/C24H30O6/c1-13(29-23(26)15-7-6-8-19(27-4)21(15)28-5)9-10-17-18-11-16-14(2)22(25)30-20(16)12-24(17,18)3/h6-8,13,16-18,20H,2,9-12H2,1,3-5H3/t13?,16-,17?,18+,20-,24-/m1/s1", "smiles": "COc1cccc(C(=O)OC(C)CCC2[C@@H]3C[C@H]4[C@@H](C[C@]23C)OC(=O)C4=C)c1OC"}, {"compound_id": 3448854, "pref_name": "(2R,3S,3AS,9BR)-2-ETHYL-3-(2-(TRIFLUOROMETHYL)BENZYLOXY)-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "KSTKJKJUWHVMQD-ZRNYENFQSA-N", "inchi": "InChI=1S/C21H21F3O3/c1-2-17-19(25-12-14-8-4-6-10-16(14)21(22,23)24)20-18(27-17)15-9-5-3-7-13(15)11-26-20/h3-10,17-20H,2,11-12H2,1H3/t17-,18-,19+,20+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OCc4ccccc4C(F)(F)F"}, {"compound_id": 3260416, "pref_name": "2-(4-HYDROXYPHENYL)PROPIONIC ACID", "inchikey": "ZHMMPVANGNPCBW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)", "smiles": "O=C(O)C(C1=CC=C(O)C=C1)C"}, {"compound_id": 3198576, "pref_name": "(2-ETHYLHEXYL)GUANIDINE MONOHYDROCHLORIDE", "inchikey": "ZCSNOAXWZIPUHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21N3.ClH/c1-3-5-6-8(4-2)7-12-9(10)11;/h8H,3-7H2,1-2H3,(H4,10,11,12);1H", "smiles": "Cl.N=C(N)NCC(CC)CCCC"}, {"compound_id": 3254769, "pref_name": "BENZALDEHYDE, 4-[(2-CHLOROETHYL)METHYLAMINO]-", "inchikey": "IYFULQJDHJGQKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO/c1-12(7-6-11)10-4-2-9(8-13)3-5-10/h2-5,8H,6-7H2,1H3", "smiles": "CN(CCCl)c1ccc(C=O)cc1"}, {"compound_id": 3441054, "pref_name": "3-(E)-HEXENYL 3,5-DIMETHOXYBENZOATE", "inchikey": "JCTYRVODGMWLQV-AATRIKPKSA-N", "inchi": "InChI=1S/C15H20O4/c1-4-5-6-7-8-19-15(16)12-9-13(17-2)11-14(10-12)18-3/h5-6,9-11H,4,7-8H2,1-3H3/b6-5+", "smiles": "CC\\C=C\\CCOC(=O)c1cc(OC)cc(OC)c1"}, {"compound_id": 2123789, "pref_name": "EDOXABAN TOSYLATE", "inchikey": "ZLFZITWZOYXXAW-QXXZOGQOSA-N", "inchi": "InChI=1S/C24H30ClN7O4S.C7H8O3S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-6-2-4-7(5-3-6)11(8,9)10/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10)/t13-,15-,17+;/m0./s1", "smiles": "CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.Cc1ccc(S(=O)(=O)O)cc1"}, {"compound_id": 3243335, "pref_name": "2-HEXENE, 2,3,4,4-TETRAMETHYL-", "inchikey": "DZDNSWFWQXTWAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20/c1-7-10(5,6)9(4)8(2)3/h7H2,1-6H3", "smiles": "CCC(C)(C)C(=C(C)C)C"}, {"compound_id": 3209876, "pref_name": "UREA, N,N-DIPROPYL- (9CI)", "inchikey": "KTKDYVVUGTXLJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O/c1-3-5-9(6-4-2)7(8)10/h3-6H2,1-2H3,(H2,8,10)", "smiles": "CCCN(CCC)C(=O)N"}, {"compound_id": 3196713, "pref_name": "4-METHYLCATECHOL", "inchikey": "ZBCATMYQYDCTIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3", "smiles": "CC1=CC(=C(C=C1)O)O"}, {"compound_id": 3201998, "pref_name": "1H-TETRAZOLE, 5,5'-AZOBIS[1-PHENYL-", "inchikey": "RFDMWAAVQQFVFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N10/c1-3-7-11(8-4-1)23-13(17-19-21-23)15-16-14-18-20-22-24(14)12-9-5-2-6-10-12/h1-10H/b16-15+", "smiles": "c1ccc(cc1)n1nnnc1N=Nc1nnnn1c1ccccc1"}, {"compound_id": 3261877, "pref_name": "IQUINDAMINE", "inchikey": "WLDFBDNWPZFNJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3/c1-3-18(4-2)12-11-17-15-14-8-6-5-7-13(14)9-10-16-15/h5-8H,3-4,9-12H2,1-2H3,(H,16,17)", "smiles": "CCN(CC)CCNC1=NCCc2ccccc12"}, {"compound_id": 3202796, "pref_name": "3-[2-(2-HEPTYL-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)ETHOXY]PROPANOIC ACID", "inchikey": "MWOOKWLIWHVLTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28N2O3/c1-2-3-4-5-6-7-14-16-9-10-17(14)11-13-20-12-8-15(18)19/h2-13H2,1H3,(H,18,19)", "smiles": "[Na+].CCCCCCCC1=NCCN1CCOCCC([O-])=O"}, {"compound_id": 3218983, "pref_name": "3-HYDROXYESTRA-1,3,5(10),7-TETRAEN-17-ONE 3-ACETATE", "inchikey": "DBXQAPGFWYIOGN-KPFFTGBYSA-N", "inchi": "InChI=1S/C20H22O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4-6,11,16,18H,3,7-10H2,1-2H3/t16-,18+,20+/m1/s1", "smiles": "CC(=O)Oc1cc2c(cc1)[C@H]1CC[C@@]3(C)[C@@H](CCC3=O)C1=CC2"}, {"compound_id": 3215421, "pref_name": "1,1'-[METHYLENEBIS(P-PHENYLENEOXY)]DIPROPAN-2-OL", "inchikey": "BUTHHJITGFIWHH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24O4/c1-14(20)12-22-18-7-3-16(4-8-18)11-17-5-9-19(10-6-17)23-13-15(2)21/h3-10,14-15,20-21H,11-13H2,1-2H3", "smiles": "OC(C)COC1=CC=C(C=C1)CC2=CC=C(OCC(O)C)C=C2"}, {"compound_id": 3211792, "pref_name": "TETRAMETHYL PROPANE-1,2,2,3-TETRACARBOXYLATE", "inchikey": "RFHYWFVQMMSWHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O8/c1-16-7(12)5-11(9(14)18-3,10(15)19-4)6-8(13)17-2/h5-6H2,1-4H3", "smiles": "COC(=O)CC(CC(=O)OC)(C(=O)OC)C(=O)OC"}, {"compound_id": 3205018, "pref_name": "4-BROMOBIPHENYL", "inchikey": "PKJBWOWQJHHAHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H", "smiles": "Brc1ccc(cc1)-c1ccccc1"}, {"compound_id": 3204890, "pref_name": "6-HYDROXY-5-NITRO-4(1H)-PYRIMIDINONE", "inchikey": "ABTLZAVJDRUDNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3N3O4/c8-3-2(7(10)11)4(9)6-1-5-3/h1H,(H2,5,6,8,9)", "smiles": "Oc1c(c(=O)[nH]cn1)[N+](=O)[O-]"}, {"compound_id": 3431340, "pref_name": "(S)-4-AMINO-1,1,1,2,2-PENTAFLUORO-5-(1H-IMIDAZOL-4-YL)PENTAN-3-ONE DIHYDROCHLORIDE", "inchikey": "ZPGFOFARUJPIDM-XRIGFGBMSA-N", "inchi": "InChI=1S/C8H8F5N3O.2ClH/c9-7(10,8(11,12)13)6(17)5(14)1-4-2-15-3-16-4;;/h2-3,5H,1,14H2,(H,15,16);2*1H/t5-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)C(F)(F)C(F)(F)F"}, {"compound_id": 3261280, "pref_name": "METHEPTAZINE AND ITS SALTS", "inchikey": "RAAFYFKWMRWOIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-13-12-16(15(18)19-3,10-7-11-17(13)2)14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3", "smiles": "COC(=O)C1(CCCN(C)C(C)C1)c2ccccc2"}, {"compound_id": 3451055, "pref_name": "(1R,2R,3S,6S,7S,9S,10R,11S,12R,13R,15R)-13-[(BENZYLOXY)AMINO]-2,6,9,11,15-PENTAHYDROXY-3,7,10-TRIMETHYL-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "YFIZOHOVLRRETL-DXTBIAQZSA-N", "inchi": "InChI=1S/C32H42N2O10/c1-18(2)29(39)24(42-23(36)21-12-9-15-33-21)31(34-41-16-20-10-7-6-8-11-20)25(4)17-28(38)26(29,5)32(40,44-31)30(43-28)22(35)19(3)13-14-27(25,30)37/h6-12,15,18-19,22,24,33-35,37-40H,13-14,16-17H2,1-5H3/t19-,22+,24+,25-,26-,27-,28-,29+,30+,31-,32+/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(NOCc4ccccc4)O[C@]5(O)[C@@]1(C)[C@]6(O)C[C@@]3(C)[C@@]7(O)CC[C@H](C)[C@@H](O)[C@]57O6"}, {"compound_id": 3260964, "pref_name": "2-ICOSYLTETRACOSANOL", "inchikey": "JSIOIMBOKALMPC-UHFFFAOYSA-N", "inchi": "InChI=1/C44H90O/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44(43-45)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h44-45H,3-43H2,1-2H3", "smiles": "OCC(CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3456706, "pref_name": "1,1,1-TRIFLUORO-3-(2,4,4-TRIMETHYLOCTYLTHIO)PROPAN-2-ONE", "inchikey": "DVMIBQLFVFGHRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25F3OS/c1-5-6-7-13(3,4)8-11(2)9-19-10-12(18)14(15,16)17/h11H,5-10H2,1-4H3", "smiles": "CCCCC(C)(C)CC(C)CSCC(=O)C(F)(F)F"}, {"compound_id": 3449331, "pref_name": "NONYL 3-HYDROXYBENZOATE", "inchikey": "VEQZOADZALXXRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-19-16(18)14-10-9-11-15(17)13-14/h9-11,13,17H,2-8,12H2,1H3", "smiles": "CCCCCCCCCOC(=O)c1cccc(O)c1"}, {"compound_id": 3243731, "pref_name": "AMINOFLAVONE, C3-HYDROXY", "inchikey": "HUSFKTRIHYXGPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N2O3/c1-5-10(18)12(21)9-13(22)14(23)15(24-16(9)11(5)19)6-2-3-8(20)7(17)4-6/h2-4,23H,20-21H2,1H3", "smiles": "Cc1c(c(c2c(=O)c(c(c3ccc(c(c3)F)N)oc2c1F)O)N)F"}, {"compound_id": 2321038, "pref_name": "VILOXAZINE", "inchikey": "YWPHCCPCQOJSGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3", "smiles": "CCOc1ccccc1OCC1CNCCO1"}, {"compound_id": 3245690, "pref_name": "2-(HEXADECAN-2-YL)-4,6-DIMETHYLPHENOL", "inchikey": "TVWGHFVGFWIHFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3)23-19-20(2)18-22(4)24(23)25/h18-19,21,25H,5-17H2,1-4H3", "smiles": "CCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O"}, {"compound_id": 3436183, "pref_name": "6-CHLORO-2-(4-NITROPHENYL)-8-(PIPERAZIN-1-YLMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "IUQHAUWGYWQSNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClN3O4/c21-15-9-14(12-23-7-5-22-6-8-23)20-17(10-15)18(25)11-19(28-20)13-1-3-16(4-2-13)24(26)27/h1-4,9-11,22H,5-8,12H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3cc(Cl)cc(CN4CCNCC4)c3O2"}, {"compound_id": 2127824, "pref_name": "PHYSOSTIGMINE", "inchikey": "PIJVFDBKTWXHHD-HIFRSBDPSA-N", "inchi": "InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1", "smiles": "CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C"}, {"compound_id": 3259740, "pref_name": "TRIPHENYLBORANE", "inchikey": "MXSVLWZRHLXFKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15B/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "c1ccc(cc1)B(c1ccccc1)c1ccccc1"}, {"compound_id": 3219583, "pref_name": "PROPANEDIAMIDE, N,N'-BIS(2,3-DICHLOROPHENYL)-2-[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)AZO]-", "inchikey": "HDLDXUXHDCSEFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H16Cl4N4O4/c30-17-9-4-12-20(23(17)32)34-28(40)25(29(41)35-21-13-5-10-18(31)24(21)33)37-36-19-11-3-8-16-22(19)27(39)15-7-2-1-6-14(15)26(16)38/h1-13,25H,(H,34,40)(H,35,41)/b37-36+", "smiles": "Clc1c(Cl)c(NC(=O)C(N=Nc2cccc3c2C(=O)c2c(cccc2)C3=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1"}, {"compound_id": 3207877, "pref_name": "DECYL UNDECYL PHTHALATE", "inchikey": "WSVPEEMLBFYJQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H48O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-18-22-26(27)28(30)32-24-20-16-14-12-10-8-6-4-2/h18-19,22-23H,3-17,20-21,24-25H2,1-2H3", "smiles": "CCCCCCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCCCCCCCC"}, {"compound_id": 3220172, "pref_name": "PERFLUOROOCTADECYL IODIDE", "inchikey": "PDUYKNDSQRUXSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18F37I/c19-1(20,3(23,24)5(27,28)7(31,32)9(35,36)11(39,40)13(43,44)15(47,48)17(51,52)53)2(21,22)4(25,26)6(29,30)8(33,34)10(37,38)12(41,42)14(45,46)16(49,50)18(54,55)56", "smiles": "FC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(I)F"}, {"compound_id": 3238842, "pref_name": "2-(2-NAPHTHYLOXY)ACETAMIDE", "inchikey": "LFWXXWQECWWZHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H2,13,14)", "smiles": "NC(=O)COc1ccc2ccccc2c1"}, {"compound_id": 3238784, "pref_name": "BIS(2-ETHYLHEXYL)-4,5-EPOXYCYCLOHEXANE-1,2-DICARBOXYLATE", "inchikey": "RRDGKBOYQLLJSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O5/c1-5-9-11-17(7-3)15-27-23(25)19-13-21-22(29-21)14-20(19)24(26)28-16-18(8-4)12-10-6-2/h17-22H,5-16H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)C1CC2OC2CC1C(=O)OCC(CC)CCCC"}, {"compound_id": 3426945, "pref_name": "ETHYL FERULATE", "inchikey": "ATJVZXXHKSYELS-FNORWQNLSA-N", "inchi": "InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+", "smiles": "CCOC(=O)\\C=C\\c1ccc(O)c(OC)c1"}, {"compound_id": 3218379, "pref_name": "BROMINE CHLORIDE", "inchikey": "CODNYICXDISAEA-UHFFFAOYSA-N", "inchi": "InChI=1/BrCl/c1-2", "smiles": "ClBr"}, {"compound_id": 3231477, "pref_name": "A-ACETYL-4,6-DICHLORO-N-(2-METHOXYPHENYL)-1,3,5-TRIAZIN-2-ACETAMIDE", "inchikey": "QFKHNOLBVWLNNR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12Cl2N4O3/c1-7(21)10(11-18-13(15)20-14(16)19-11)12(22)17-8-5-3-4-6-9(8)23-2/h3-6,10H,1-2H3,(H,17,22)", "smiles": "O=C(NC=1C=CC=CC1OC)C(C=2N=C(Cl)N=C(Cl)N2)C(=O)C"}, {"compound_id": 3204435, "pref_name": "CINNOFURADIONE", "inchikey": "MTRUDCIZADOOBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O3/c23-19-16(12-13-6-5-11-25-13)20(24)22-18-10-4-2-8-15(18)14-7-1-3-9-17(14)21(19)22/h1-4,7-10,13,16H,5-6,11-12H2", "smiles": "O=C1C(CC2CCCO2)C(=O)N3N1c4ccccc4c5ccccc35"}, {"compound_id": 3231721, "pref_name": "5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-OL, 8-CHLORO-6,11-DIHYDRO-11-(1-METHYL-4-PIPERIDINYL)-", "inchikey": "HSLLZISLOQPUNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O/c1-23-11-8-16(9-12-23)20(24)18-7-6-17(21)13-15(18)5-4-14-3-2-10-22-19(14)20/h2-3,6-7,10,13,16,24H,4-5,8-9,11-12H2,1H3", "smiles": "CN1CCC(CC1)C1(O)c2ccc(Cl)cc2CCc2cccnc12"}, {"compound_id": 3213789, "pref_name": "1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 6,7-DIMETHOXY-2-(PHENYLMETHYL)-", "inchikey": "BPJDZBGBYIKLFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO4/c1-25-16-10-8-14-18-15(9-11-17(26-2)19(16)18)21(24)22(20(14)23)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3", "smiles": "COc1ccc2c(=O)n(Cc3ccccc3)c(=O)c3c2c1c(OC)cc3"}, {"compound_id": 3206353, "pref_name": "1,2-DIMETHYLCYCLOPENTENE", "inchikey": "SZZWLAZADBEDQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12/c1-6-4-3-5-7(6)2/h3-5H2,1-2H3", "smiles": "CC1=C(C)CCC1"}, {"compound_id": 3446661, "pref_name": "2-(3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)-5,6-DIHYDROPYRIDIN-1(2H)-YL)ACETONITRILE", "inchikey": "IWVNKNXKEOXUQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4S/c1-8-12-10(15-13-8)9-3-2-5-14(7-9)6-4-11/h3H,2,5-7H2,1H3", "smiles": "Cc1nsc(n1)C2=CCCN(CC#N)C2"}, {"compound_id": 3448300, "pref_name": "2-((4-CHLOROPHENOXY)METHYL)-5-(2,4-DICHLORO-5-FLUOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "FRYPWUYDPUBMRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl3FN2O2/c16-8-1-3-9(4-2-8)22-7-14-20-21-15(23-14)10-5-13(19)12(18)6-11(10)17/h1-6H,7H2", "smiles": "Fc1cc(c(Cl)cc1Cl)c2oc(COc3ccc(Cl)cc3)nn2"}, {"compound_id": 3218849, "pref_name": "2,5-PYRROLIDINEDIONE, 1-HYDROXY-", "inchikey": "NQTADLQHYWFPDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H2", "smiles": "ON1C(=O)CCC1=O"}, {"compound_id": 3428403, "pref_name": "(Z)-METHYL 4'-((2-BUTYL-5-((3-BUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BIPHENYL-2-CARBOXYLATE ", "inchikey": "QWDAOLJZTCHRAW-ITYLOYPMSA-N", "inchi": "InChI=1S/C30H34N4O4/c1-4-6-12-27-31-19-23(18-26-28(35)32-30(37)33(26)17-7-5-2)34(27)20-21-13-15-22(16-14-21)24-10-8-9-11-25(24)29(36)38-3/h8-11,13-16,18-19H,4-7,12,17,20H2,1-3H3,(H,32,35,37)/b26-18-", "smiles": "CCCCN1C(=O)NC(=O)/C/1=C/c2cnc(CCCC)n2Cc3ccc(cc3)c4ccccc4C(=O)OC"}, {"compound_id": 3449340, "pref_name": "CAPSICOSIDE G", "inchikey": "AKJDKTDYXQFGLE-ZCFGNOHQSA-N", "inchi": "InChI=1S/C63H106O34/c1-22(21-85-55-46(79)42(75)37(70)30(15-64)87-55)7-12-63(84)23(2)36-29(97-63)14-28-26-6-5-24-13-25(8-10-61(24,3)27(26)9-11-62(28,36)4)86-56-49(82)45(78)51(35(20-69)92-56)93-60-54(53(41(74)34(19-68)91-60)95-58-48(81)44(77)39(72)32(17-66)89-58)96-59-50(83)52(40(73)33(18-67)90-59)94-57-47(80)43(76)38(71)31(16-65)88-57/h22-60,64-84H,5-21H2,1-4H3/t22-,23+,24+,25+,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63?/m1/s1", "smiles": "C[C@H](CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]9O)[C@H](O)[C@H]6O)CO[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O"}, {"compound_id": 3440948, "pref_name": "9-ETHYL-13-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]-TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "IQEWWMIHUVFUQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O/c1-3-14-9(2)12(17-13(18-14)16-8-15)10-6-4-5-7-11(10)19-14/h4-7,9,12H,3H2,1-2H3,(H2,16,17,18)", "smiles": "CCC12N\\C(=N/C#N)\\NC(C1C)c3ccccc3O2"}, {"compound_id": 3434345, "pref_name": "1-((4-(4,6-DIMETHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-4-(4-METHOXYBENZYLIDENEAMINO)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "JRTCVPRQIBPWLJ-LGJNPRDNSA-N", "inchi": "InChI=1S/C22H25F3N8OS/c1-15-12-16(2)28-20(27-15)31-10-8-30(9-11-31)14-32-21(35)33(19(29-32)22(23,24)25)26-13-17-4-6-18(34-3)7-5-17/h4-7,12-13H,8-11,14H2,1-3H3/b26-13+", "smiles": "COc1ccc(\\C=N\\N2C(=S)N(CN3CCN(CC3)c4nc(C)cc(C)n4)N=C2C(F)(F)F)cc1"}, {"compound_id": 3218936, "pref_name": "5A,6A-EPOXY-3\u00df-HYDROXYPREGN-16-EN-20-ONE", "inchikey": "FJOFXGFQXDZWJF-XQYCTUDZSA-N", "inchi": "InChI=1/C21H30O3/c1-12(22)15-4-5-16-14-10-18-21(24-18)11-13(23)6-9-20(21,3)17(14)7-8-19(15,16)2/h4,13-14,16-18,23H,5-11H2,1-3H3", "smiles": "CC(=O)C1=CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C"}, {"compound_id": 3199629, "pref_name": "9,10-PHENANTHRENEDIONE", "inchikey": "YYVYAPXYZVYDHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H", "smiles": "c1ccc2c(c1)c1ccccc1C(=O)C2=O"}, {"compound_id": 3216050, "pref_name": "3-HYDROXYGUANFACINE", "inchikey": "SHBGZECCBYCTEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2N3O3/c10-7-3(1-6(17)14-9(12)13)8(11)5(16)2-4(7)15/h2,15-16H,1H2,(H4,12,13,14,17)", "smiles": "C(c1c(c(cc(c1Cl)O)O)Cl)C(=NC(=N)N)O"}, {"compound_id": 3450346, "pref_name": "ALPHA-HEXACHLOROCYCLOHEXANE", "inchikey": "JLYXXMFPNIAWKQ-LKPKBOIGSA-N", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m0/s1", "smiles": "Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl"}, {"compound_id": 3439988, "pref_name": "2-[5-(2,5-DIMETHOXYPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]-PYRIDINE", "inchikey": "UVBGXHLREVDGRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O2/c1-26-17-11-12-22(27-2)18(14-17)21-15-20(19-10-6-7-13-23-19)24-25(21)16-8-4-3-5-9-16/h3-14,21H,15H2,1-2H3", "smiles": "COc1ccc(OC)c(c1)C2CC(=NN2c3ccccc3)c4ccccn4"}, {"compound_id": 2123851, "pref_name": "EPROSARTAN MESYLATE", "inchikey": "DJSLTDBPKHORNY-XMMWENQYSA-N", "inchi": "InChI=1S/C23H24N2O4S.CH4O3S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)/b18-12+;", "smiles": "CCCCc1ncc(/C=C(\\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.CS(=O)(=O)O"}, {"compound_id": 2128522, "pref_name": "TRANYLCYPROMINE", "inchikey": "IGLYMJRIWWIQQE-QUOODJBBSA-N", "inchi": "InChI=1S/2C9H11N/c2*10-9-6-8(9)7-4-2-1-3-5-7/h2*1-5,8-9H,6,10H2/t2*8-,9+/m10/s1", "smiles": "N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1"}, {"compound_id": 3460941, "pref_name": "(E)-METHYL 2-(2-(((2-(DIETHYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YL)OXY)METHYL)PHENYL)-3-METHOXYACRYLATE ", "inchikey": "AZKARPCNFZHYMZ-DTQAZKPQSA-N", "inchi": "InChI=1S/C21H24F3N3O4/c1-5-27(6-2)20-25-17(21(22,23)24)11-18(26-20)31-12-14-9-7-8-10-15(14)16(13-29-3)19(28)30-4/h7-11,13H,5-6,12H2,1-4H3/b16-13+", "smiles": "CCN(CC)c1nc(OCc2ccccc2\\C(=C/OC)\\C(=O)OC)cc(n1)C(F)(F)F"}, {"compound_id": 3218563, "pref_name": "POTASSIUM [2S-[2A,5A,6\u00df(S*)]]-6-(2,2-DIMETHYL-5-OXO-4-PHENYLIMIDAZOLIDIN-1-YL)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE", "inchikey": "DXVUYOAEDJXBPY-HCYBMXRASA-N", "inchi": "InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12?,13+,16-/m1/s1", "smiles": "[K+].CC1(C)S[C@@H]2C(N3C(=O)[C@H](NC3(C)C)c4ccccc4)C(=O)N2[C@H]1C([O-])=O"}, {"compound_id": 3434492, "pref_name": "O,O'-DI-N-PROPYLPHENYL[3-((S)-1-PHENYLETHYL)THIOUREIDO]METHYLPHOSPHONATE", "inchikey": "QYXVWIAFKLNWEB-YMXDCFFPSA-N", "inchi": "InChI=1S/C22H31N2O3PS/c1-4-16-26-28(25,27-17-5-2)21(20-14-10-7-11-15-20)24-22(29)23-18(3)19-12-8-6-9-13-19/h6-15,18,21H,4-5,16-17H2,1-3H3,(H2,23,24,29)/t18-,21?/m0/s1", "smiles": "CCCOP(=O)(OCCC)C(NC(=S)N[C@@H](C)c1ccccc1)c2ccccc2"}, {"compound_id": 3220502, "pref_name": "6-CHLORO-2,3,4,5-TETRAHYDRO-7,8-DIMETHOXY-1-(4-METHOXYPHENYL)-1H-3-BENZAZEPINE", "inchikey": "MYTZRTXHMVXREA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H22ClNO3/c1-22-13-6-4-12(5-7-13)16-11-21-9-8-14-15(16)10-17(23-2)19(24-3)18(14)20/h4-7,10,16,21H,8-9,11H2,1-3H3", "smiles": "ClC=1C(OC)=C(OC)C=C2C1CCNCC2C3=CC=C(OC)C=C3"}, {"compound_id": 3436606, "pref_name": "4-(3-(4-METHYLPHENYL)-4-{[2-(4-(4-METHYLPHENYL)-1,3-THIAZOL-2-YL)-HYDRAZONO]METHYL}-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "XSFJSYBGCKWUPO-WKULSOCRSA-N", "inchi": "InChI=1S/C27H24N6O2S2/c1-18-3-7-20(8-4-18)25-17-36-27(30-25)31-29-15-22-16-33(23-11-13-24(14-12-23)37(28,34)35)32-26(22)21-9-5-19(2)6-10-21/h3-17H,1-2H3,(H,30,31)(H2,28,34,35)/b29-15+", "smiles": "Cc1ccc(cc1)c2csc(N\\N=C\\c3cn(nc3c4ccc(C)cc4)c5ccc(cc5)S(=O)(=O)N)n2"}, {"compound_id": 3197017, "pref_name": "4-AMINOBUTANOIC ACID", "inchikey": "BTCSSZJGUNDROE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)", "smiles": "NCCCC(O)=O"}, {"compound_id": 3244438, "pref_name": "3-ACETYL-2,5-DIMETHYLFURAN", "inchikey": "KBSVBCHYXYXDAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3", "smiles": "CC(=O)c1cc(C)oc1C"}, {"compound_id": 3238709, "pref_name": "2-CARBOXYPHENETHYL (\u00b1)-1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOLE-3-ACETATE", "inchikey": "UCCJWNPWWPJKGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24ClNO6/c1-17-22(15-26(31)36-16-24(28(33)34)18-6-4-3-5-7-18)23-14-21(35-2)12-13-25(23)30(17)27(32)19-8-10-20(29)11-9-19/h3-14,24H,15-16H2,1-2H3,(H,33,34)", "smiles": "COc1ccc2n(c(C)c(CC(=O)OCC(C(O)=O)c3ccccc3)c2c1)C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3217425, "pref_name": "ALPHA-METHYL-3-HYDROXY-2-METHOXYBENZENEETHANAMINE", "inchikey": "PKIJOVMSOHJKHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-7(11)6-8-4-3-5-9(12)10(8)13-2/h3-5,7,12H,6,11H2,1-2H3", "smiles": "CC(Cc1cccc(c1OC)O)N"}, {"compound_id": 3245715, "pref_name": "13H-INDENO[1,2-B]ANTHRACENE", "inchikey": "WQIFERDZMYSWOI-UHFFFAOYSA-N", "inchi": "InChI=1/C21H14/c1-2-6-15-10-18-13-21-19(12-17(18)9-14(15)5-1)11-16-7-3-4-8-20(16)21/h1-10,12-13H,11H2", "smiles": "C=1C=CC2=CC3=CC4=C(C=C3C=C2C1)C=5C=CC=CC5C4"}, {"compound_id": 3232912, "pref_name": "ANGUSTIBALIN", "inchikey": "DCNRYQODUSSOKC-HKHYKUHTSA-N", "inchi": "InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1", "smiles": "C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2"}, {"compound_id": 3426748, "pref_name": "CHRYSIN", "inchikey": "RTIXKCRFFJGDFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H", "smiles": "Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3452209, "pref_name": "N,N-DIETHYL-2-[(S)-1-[(R)-2-[(N-HYDROXYFORMAMIDO)METHYL]HEXANAMIDO]-2-METHYLPROPYL]OXAZOLE-4-CARBOXAMIDE", "inchikey": "NSYOAAPDCOAOJB-WBVHZDCISA-N", "inchi": "InChI=1S/C20H34N4O5/c1-6-9-10-15(11-24(28)13-25)18(26)22-17(14(4)5)19-21-16(12-29-19)20(27)23(7-2)8-3/h12-15,17,28H,6-11H2,1-5H3,(H,22,26)/t15-,17+/m1/s1", "smiles": "CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)c1occ(n1)C(=O)N(CC)CC"}, {"compound_id": 3210958, "pref_name": "IOPHENDYLATE, M-", "inchikey": "IWRUDYQZPTVTPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3", "smiles": "CCOC(=O)CCCCCCCCC(C)c1ccccc1I"}, {"compound_id": 3439666, "pref_name": "5-{1-[2-(4-CHLORO-PHENYL)-2-OXO-ETHYL]-2-PHENYL-1HINDOL-3-YLMETHYLENE}-PYRIMIDINE-2,4,6-TRIONE", "inchikey": "YTXNCMWDQRENNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18ClN3O4/c28-18-12-10-16(11-13-18)23(32)15-31-22-9-5-4-8-19(22)20(24(31)17-6-2-1-3-7-17)14-21-25(33)29-27(35)30-26(21)34/h1-14H,15H2,(H2,29,30,33,34,35)", "smiles": "Clc1ccc(cc1)C(=O)Cn2c(c(C=C3C(=O)NC(=O)NC3=O)c4ccccc24)c5ccccc5"}, {"compound_id": 3198167, "pref_name": "(9E,11E,13E)-9,11,13-OCTADECATRIENOIC ACID", "inchikey": "CUXYLFPMQMFGPL-SUTYWZMXSA-N", "inchi": "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)", "smiles": "CCCCC=CC=CC=CCCCCCCCC(=O)O"}, {"compound_id": 3192911, "pref_name": "EPIETIOCHOLANOLONE", "inchikey": "QGXBDMJGAMFCBF-XRJZGPCZSA-N", "inchi": "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,18+,19+/m1/s1", "smiles": "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O"}, {"compound_id": 2126838, "pref_name": "GEPIRONE", "inchikey": "QOIGKGMMAGJZNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3", "smiles": "CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1"}, {"compound_id": 3259921, "pref_name": "NITROXYNIL", "inchikey": "SGKGVABHDAQAJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3IN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H", "smiles": "Oc1c(I)cc(cc1[N+]([O-])=O)C#N"}, {"compound_id": 3254441, "pref_name": "ISODECYL ACRYLATE", "inchikey": "LVGFPWDANALGOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-4-13(14)15-11-9-7-5-6-8-10-12(2)3/h4,12H,1,5-11H2,2-3H3", "smiles": "CC(C)CCCCCCCOC(=O)C=C"}, {"compound_id": 3200960, "pref_name": "9-FLUORO-11\u00df,17,21-TRIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17-VALERATE", "inchikey": "SNHRLVCMMWUAJD-OMPPIWKSSA-N", "inchi": "InChI=1/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3", "smiles": "CCCCC(=O)O[C@]4(C(=O)CO)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\\C(=O)/C=C3/CC[C@@H]12"}, {"compound_id": 3244741, "pref_name": "4-CHLORO-N,N,6-TRIMETHYLPYRIMIDIN-2-AMINE", "inchikey": "JDYDIHVYOFAERC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10ClN3/c1-5-4-6(8)10-7(9-5)11(2)3/h4H,1-3H3", "smiles": "CN(C)c1nc(C)cc(Cl)n1"}, {"compound_id": 3450776, "pref_name": "2-(4-CHLOROPHENYL)-N-METHYL-[1,2,4]TRIAZOLO[1,5-A][1,3,5]TRIAZIN-7-AMINE", "inchikey": "YGGQLKMUQUGWOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClN6/c1-13-10-14-6-15-11-16-9(17-18(10)11)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14,15,16,17)", "smiles": "CNc1ncnc2nc(nn12)c3ccc(Cl)cc3"}, {"compound_id": 3260506, "pref_name": "N,N-DIETHYL-N-METHYLETHANAMINIUM CHLORIDE", "inchikey": "NIUZJTWSUGSWJI-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H18N/c1-5-8(4,6-2)7-3/h5-7H2,1-4H3/q+1", "smiles": "[Cl-].CC[N+](C)(CC)CC"}, {"compound_id": 3455089, "pref_name": "1-METHYL-2-((NAPHTHALEN-1-YLOXY)METHYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "NVSKIDNPPHJFOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O/c1-21-17-11-5-4-10-16(17)20-19(21)13-22-18-12-6-8-14-7-2-3-9-15(14)18/h2-12H,13H2,1H3", "smiles": "Cn1c(COc2cccc3ccccc23)nc4ccccc14"}, {"compound_id": 3237966, "pref_name": "CARBOETHOXYSULFENYL CHLORIDE", "inchikey": "MDDRQVPVBIQMQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO2S/c1-2-6-3(5)7-4/h2H2,1H3", "smiles": "CCOC(=O)SCl"}, {"compound_id": 3258040, "pref_name": "ACETIC ACID, (4-PYRIDINYLTHIO)-", "inchikey": "PGUPJAPHYIEKLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2S/c9-7(10)5-11-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)", "smiles": "[O-]C(=O)CSc1ccncc1"}, {"compound_id": 3448779, "pref_name": "N-(4-CHLOROPHENYL)-4-(NAPHTHALEN-1-YL)THIAZOL-2-AMINE", "inchikey": "GKYOKSSHIACFOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN2S/c20-14-8-10-15(11-9-14)21-19-22-18(12-23-19)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H,(H,21,22)", "smiles": "Clc1ccc(Nc2nc(cs2)c3cccc4ccccc34)cc1"}, {"compound_id": 3193425, "pref_name": "(E)-HEX-3-ENYL HEXANOATE", "inchikey": "RGACQXBDYBCJCY-FNORWQNLSA-N", "inchi": "InChI=1/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3", "smiles": "CCCCCC(=O)OCCC=CCC"}, {"compound_id": 3252993, "pref_name": "TETRAHYDROTHIOPYRAN-3-OL", "inchikey": "ZHHOMIAGFRSWCU-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10OS/c6-5-2-1-3-7-4-5/h5-6H,1-4H2", "smiles": "OC1CSCCC1"}, {"compound_id": 3431606, "pref_name": "4-(4-((2-CHLOROPHENYL)(HYDROXYIMINO)METHYL)PYRIMIDIN-2-YLAMINO)BENZONITRILE ", "inchikey": "UEJNWUBQROSILF-ULJHMMPZSA-N", "inchi": "InChI=1S/C18H12ClN5O/c19-15-4-2-1-3-14(15)17(24-25)16-9-10-21-18(23-16)22-13-7-5-12(11-20)6-8-13/h1-10,25H,(H,21,22,23)/b24-17-", "smiles": "O\\N=C(/c1ccnc(Nc2ccc(cc2)C#N)n1)\\c3ccccc3Cl"}, {"compound_id": 3456038, "pref_name": "2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N-METHYL-N-PHENYLNICOTINAMIDE", "inchikey": "VOWKWOJGMBNACE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N6O6S/c1-26(13-8-5-4-6-9-13)18(27)14-10-7-11-21-17(14)33(29,30)25-20(28)24-19-22-15(31-2)12-16(23-19)32-3/h4-12H,1-3H3,(H2,22,23,24,25,28)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)c3ccccc3)n1"}, {"compound_id": 3255907, "pref_name": "BIS(2,4,6-TRIBROMOPHENYL) CARBONATE", "inchikey": "KYCZCJACRVPWFK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H4Br6O3/c14-5-1-7(16)11(8(17)2-5)21-13(20)22-12-9(18)3-6(15)4-10(12)19/h1-4H", "smiles": "O=C(OC=1C(Br)=CC(Br)=CC1Br)OC=2C(Br)=CC(Br)=CC2Br"}, {"compound_id": 3453748, "pref_name": "1-[6-FLUORO-2-(PROPYLTHIO)BENZOTHIAZOL-5-YL]-3-METHYL-4-DIFLUOROMETHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "FVYIJFNOALHYID-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13F3N4OS2/c1-3-4-23-13-18-9-6-10(8(15)5-11(9)24-13)21-14(22)20(12(16)17)7(2)19-21/h5-6,12H,3-4H2,1-2H3", "smiles": "CCCSc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2s1"}, {"compound_id": 3450459, "pref_name": "BIPHENYL-4-YL((2S,3R)-3-(4-HYDROXYPHENYL)OXIRAN-2-YL)METHANONE", "inchikey": "JEPBITHRNBSMDI-NHCUHLMSSA-N", "inchi": "InChI=1S/C21H16O3/c22-18-12-10-17(11-13-18)20-21(24-20)19(23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,20-22H/t20-,21-/m1/s1", "smiles": "Oc1ccc(cc1)[C@H]2O[C@@H]2C(=O)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3232782, "pref_name": "2-BROMO-4-NITRO-1H-IMIDAZOLE", "inchikey": "UWRJWMLKEHRGOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2BrN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6)", "smiles": "[O-][N+](=O)c1cnc(Br)[nH]1"}, {"compound_id": 3244600, "pref_name": "KETO-ITERACONAZOLE", "inchikey": "GZEZATDDANETAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H36Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-24,31H,13-16,18-20H2,1-2H3", "smiles": "CC(C(=O)C)n1c(=O)n(cn1)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OCC1COC(Cn2cncn2)(c2ccc(cc2Cl)Cl)O1"}, {"compound_id": 3249460, "pref_name": "6-METHOXYPYRIDAZIN-3-AMINE", "inchikey": "YPWBPONDYDVMLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3O/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3,(H2,6,7)", "smiles": "COc1ccc(N)nn1"}, {"compound_id": 3456708, "pref_name": "1,1,1-TRIFLUORO-3-(NONAN-2-YLTHIO)PROPAN-2-ONE", "inchikey": "BYIMEUIBDXVRMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21F3OS/c1-3-4-5-6-7-8-10(2)17-9-11(16)12(13,14)15/h10H,3-9H2,1-2H3", "smiles": "CCCCCCCC(C)SCC(=O)C(F)(F)F"}, {"compound_id": 3445894, "pref_name": "3,5-BIS-{BETA-[3-(4-CHLORO-PHENYLAZO)-4-HYDROXY-5-METHOXYPHENYL]-ETHYNYL}-PYRAZOLE-1-FORMYL", "inchikey": "MTUSJIZXYLBOLU-RFESYAQKSA-N", "inchi": "InChI=1S/C34H26Cl2N6O5/c1-46-31-17-21(15-29(33(31)44)39-37-25-10-5-23(35)6-11-25)3-9-27-19-28(42(20-43)41-27)14-4-22-16-30(34(45)32(18-22)47-2)40-38-26-12-7-24(36)8-13-26/h3-20,44-45H,1-2H3/b9-3+,14-4+,39-37+,40-38+", "smiles": "COc1cc(\\C=C\\c2cc(\\C=C\\c3cc(OC)c(O)c(c3)N=Nc4ccc(Cl)cc4)n(C=O)n2)cc(N=Nc5ccc(Cl)cc5)c1O"}, {"compound_id": 3208188, "pref_name": "1,6-OCTADIENE, 7-METHYL-", "inchikey": "UCKITPBQPGXDHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h4,8H,1,5-7H2,2-3H3", "smiles": "CC(C)=CCCCC=C"}, {"compound_id": 3246216, "pref_name": "2-[2-(2-METHOXYETHOXY)ETHOXY]ETHYLAMINE", "inchikey": "OKUWOEKJQRUMBW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H17NO3/c1-9-4-5-11-7-6-10-3-2-8/h2-8H2,1H3", "smiles": "O(C)CCOCCOCCN"}, {"compound_id": 3230171, "pref_name": "METHYL VINYL SULFONE", "inchikey": "WUIJTQZXUURFQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O2S/c1-3-6(2,4)5/h3H,1H2,2H3", "smiles": "CS(=O)(=O)C=C"}, {"compound_id": 3199730, "pref_name": "2,2',3,4-TETRACHLOROBIPHENYL", "inchikey": "SEWHDNLIHDBVDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-6-10(14)12(16)11(8)15/h1-6H", "smiles": "ClC1=C(Cl)C(Cl)=C(C=C1)C1=C(Cl)C=CC=C1"}, {"compound_id": 3448295, "pref_name": "2,5-BIS(2,4-DICHLOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "DDMNDFNQRZDZBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6Cl4N2O/c15-7-1-3-9(11(17)5-7)13-19-20-14(21-13)10-4-2-8(16)6-12(10)18/h1-6H", "smiles": "Clc1ccc(c(Cl)c1)c2oc(nn2)c3ccc(Cl)cc3Cl"}, {"compound_id": 3211504, "pref_name": "1,4-ANHYDRO-6-O-DODECANOYL-D-GLUCITOL", "inchikey": "LWZFANDGMFTDAV-BURFUSLBSA-N", "inchi": "InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15+,17+,18+/m0/s1", "smiles": "O[C@H](COC(=O)CCCCCCCCCCC)[C@H]1OC[C@H](O)[C@H]1O"}, {"compound_id": 3429201, "pref_name": "CHLORANIL", "inchikey": "UGNWTBMOAKPKBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11", "smiles": "ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)Cl"}, {"compound_id": 3198675, "pref_name": "5-[(3-CARBOXY-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)(2,6-DICHLOROSULPHOPHENYL)METHYL]-3-METHYLSALICYLIC ACID", "inchikey": "GNKCWVPIWVNYKN-UHFFFAOYSA-N", "inchi": "InChI=1/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)", "smiles": "OC(=O)c1cc(cc(C)c1O)C(c2c(Cl)c(ccc2Cl)S(O)(=O)=O)=C/3/C=C(/C)C(=O)\\C(=C\\3)C(O)=O"}, {"compound_id": 3225068, "pref_name": "TRIPROPAN-2-YL PHOSPHITE", "inchikey": "SJHCUXCOGGKFAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21O3P/c1-7(2)10-13(11-8(3)4)12-9(5)6/h7-9H,1-6H3", "smiles": "CC(C)OP(OC(C)C)OC(C)C"}, {"compound_id": 3442441, "pref_name": "L-LYSINE-4-AMINOPHENOXYACETIC ACID", "inchikey": "OYJPDXBKIIINGM-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H21N3O4/c15-10-4-6-11(7-5-10)21-9-13(18)17-8-2-1-3-12(16)14(19)20/h4-7,12H,1-3,8-9,15-16H2,(H,17,18)(H,19,20)/t12-/m0/s1", "smiles": "N[C@@H](CCCCNC(=O)COc1ccc(N)cc1)C(=O)O"}, {"compound_id": 3447898, "pref_name": "MIGHAVIDE", "inchikey": "FSOGGKYYVUPAQA-BFIIICBISA-N", "inchi": "InChI=1S/C33H54O2/c1-8-10-31(34)35-26-17-19-32(6)25(21-26)13-14-27-29-16-15-28(33(29,7)20-18-30(27)32)23(5)11-12-24(9-2)22(3)4/h13,23-24,26-30H,3,8-12,14-21H2,1-2,4-7H3/t23-,24+,26+,27+,28-,29+,30+,32+,33-/m1/s1", "smiles": "CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CC[C@H](CC)C(=C)C"}, {"compound_id": 3229380, "pref_name": "2,2-DIPHENYLPROPIONIC ACID", "inchikey": "ODELFXJUOVNEFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c1-15(14(16)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,16,17)", "smiles": "CC(C(=O)O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3428505, "pref_name": "(5-HYDROXY-1H-INDOL-2-YL)(4-METHYLPIPERAZIN-1-YL)METHANONE ", "inchikey": "QOSPKSLTUPIIQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O2/c1-16-4-6-17(7-5-16)14(19)13-9-10-8-11(18)2-3-12(10)15-13/h2-3,8-9,15,18H,4-7H2,1H3", "smiles": "CN1CCN(CC1)C(=O)c2cc3cc(O)ccc3[nH]2"}, {"compound_id": 2126820, "pref_name": "GCC-4401C", "inchikey": "YSNDMQDQQLSJMR-UQKRIMTDSA-N", "inchi": "InChI=1S/C18H18ClN5O3S.CH4O3S/c19-16-6-5-15(28-16)17(25)21-9-14-10-23(18(26)27-14)12-1-3-13(4-2-12)24-8-7-20-11-22-24;1-5(2,3)4/h1-6,11,14H,7-10H2,(H,20,22)(H,21,25);1H3,(H,2,3,4)/t14-;/m0./s1", "smiles": "CS(=O)(=O)O.O=C(NC[C@H]1CN(c2ccc(N3CCNC=N3)cc2)C(=O)O1)c1ccc(Cl)s1"}, {"compound_id": 3223797, "pref_name": "DISODIUM 2,2'-[(OCTYLIMINO)BIS[(1-OXOPROPANE-3,1-DIYL)IMINO]]BIS[2-METHYLPROPANESULPHONATE]", "inchikey": "IPMVUCNHGNYNPF-UHFFFAOYSA-L", "inchi": "InChI=1/C22H45N3O8S2.2Na/c1-6-7-8-9-10-11-14-25(15-12-19(26)23-21(2,3)17-34(28,29)30)16-13-20(27)24-22(4,5)18-35(31,32)33;;/h6-18H2,1-5H3,(H,23,26)(H,24,27)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC(C)(C)CS(=O)(=O)[O-])CCN(CCC(=O)NC(C)(C)CS(=O)(=O)[O-])CCCCCCCC"}, {"compound_id": 3443112, "pref_name": "N1-(DIBENZO[B,J][4,7]PHENANTHROLIN-6-YLMETHYL)-N3,N3-DIMETHYLPROPANE-1,3-DIAMINE", "inchikey": "ODRJKMAOZRXVQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N4/c1-30(2)13-7-12-27-17-20-16-25-21(14-18-8-3-5-10-23(18)28-25)22-15-19-9-4-6-11-24(19)29-26(20)22/h3-6,8-11,14-16,27H,7,12-13,17H2,1-2H3", "smiles": "CN(C)CCCNCc1cc2nc3ccccc3cc2c4cc5ccccc5nc14"}, {"compound_id": 3242238, "pref_name": "6-OCTEN-3-OL, 4-ETHENYL-4,7-DIMETHYL-", "inchikey": "BLLRZXYXUWMGHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-6-11(13)12(5,7-2)9-8-10(3)4/h7-8,11,13H,2,6,9H2,1,3-5H3", "smiles": "CCC(O)C(C)(CC=C(C)C)C=C"}, {"compound_id": 3243212, "pref_name": "RHODEXOSIDE", "inchikey": "JSZSULSFHPSNTE-OSUGLFFKSA-N", "smiles": "C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O"}, {"compound_id": 3443543, "pref_name": "BENZOIC ACID 1-METHYLETHYL ESTER", "inchikey": "FEXQDZTYJVXMOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3", "smiles": "CC(C)OC(=O)c1ccccc1"}, {"compound_id": 3210985, "pref_name": "1-METHYL-N-PHENYLPIPERIDIN-4-AMINE", "inchikey": "GXJSWUKLJQHQFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2/c1-14-9-7-12(8-10-14)13-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3", "smiles": "CN1CCC(CC1)Nc1ccccc1"}, {"compound_id": 3224932, "pref_name": "HEPTANEDIOIC ACID", "inchikey": "WLJVNTCWHIRURA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)", "smiles": "OC(=O)CCCCCC(O)=O"}, {"compound_id": 3200240, "pref_name": "3-TERT-BUTYL-1H-1,2,4-TRIAZOLE-5-THIOL", "inchikey": "HKLNUWXQCMKCNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3S/c1-6(2,3)4-7-5(10)9-8-4/h1-3H3,(H2,7,8,9,10)", "smiles": "CC(C)(C)c1nc(=S)[nH][nH]1"}, {"compound_id": 3254704, "pref_name": "DIMETHYL BROMOMALONATE", "inchikey": "NEMOJKROKMMQBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7BrO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3", "smiles": "COC(=O)C(Br)C(=O)OC"}, {"compound_id": 3438588, "pref_name": "1-[1-(4-ISOPROPYLPHENYL)BUT-3-ENYL]NAPHTHALEN-2-OL", "inchikey": "RBWLLHPMZARNNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24O/c1-4-7-20(19-12-10-17(11-13-19)16(2)3)23-21-9-6-5-8-18(21)14-15-22(23)24/h4-6,8-16,20,24H,1,7H2,2-3H3", "smiles": "CC(C)c1ccc(cc1)C(CC=C)c2c(O)ccc3ccccc23"}, {"compound_id": 3241107, "pref_name": "BISINDOLYLMALEIMIDE", "inchikey": "QMGUOJYZJKLOLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)", "smiles": "CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21"}, {"compound_id": 3249161, "pref_name": "BENZYL METHACRYLATE", "inchikey": "AOJOEFVRHOZDFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3", "smiles": "CC(=C)C(=O)OCc1ccccc1"}, {"compound_id": 2124771, "pref_name": "NIFEDIPINE", "inchikey": "HYIMSNHJOBLJNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]"}, {"compound_id": 2323719, "pref_name": "PHENOBARBITAL", "inchikey": "DDBREPKUVSBGFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)", "smiles": "CCC1(c2ccccc2)C(=O)NC(=O)NC1=O"}, {"compound_id": 3200010, "pref_name": "PHENOL, 2,4-DICHLORO-3-METHYL-", "inchikey": "GIXSFSVVKULPEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c1-4-5(8)2-3-6(10)7(4)9/h2-3,10H,1H3", "smiles": "Cc1c(Cl)c(O)ccc1Cl"}, {"compound_id": 3226745, "pref_name": "3-HYDROXY-2-(3-(MORPHOLINO)PROPYL)NAPHTHALENE-1-CARBOXAMIDE", "inchikey": "QOZVTDMGRXVAPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O3/c19-18(22)17-14-5-2-1-4-13(14)12-16(21)15(17)6-3-7-20-8-10-23-11-9-20/h1-2,4-5,12,21H,3,6-11H2,(H2,19,22)", "smiles": "NC(=O)c1c2ccccc2cc(O)c1CCCN1CCOCC1"}, {"compound_id": 3252329, "pref_name": "N-(3-(3-((4-CHLORO-2,5-DIMETHOXYPHENYL)AMINO)-1,3-DIOXOPROPYL)PHENYL)-N2-(2-METHYLPROPIONYL)-N2-OCTADECYL-L-ASPARAGINE", "inchikey": "KILNESORACOZGN-BHVANESWSA-N", "inchi": "InChI=1S/C43H64ClN3O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-47(42(51)31(2)3)36(43(52)53)29-40(49)45-33-24-22-23-32(26-33)37(48)30-41(50)46-35-28-38(54-4)34(44)27-39(35)55-5/h22-24,26-28,31,36H,6-21,25,29-30H2,1-5H3,(H,45,49)(H,46,50)(H,52,53)/t36-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCCN(C(CC(=O)Nc1cccc(c1)C(=O)CC(=O)Nc1cc(OC)c(Cl)cc1OC)C(=O)O)C(=O)C(C)C"}, {"compound_id": 3209092, "pref_name": "BENZENE, 1-CHLORO-4-(1-METHYLETHYL)-", "inchikey": "FHBSIIZALGOVLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3", "smiles": "CC(C)c1ccc(Cl)cc1"}, {"compound_id": 3458081, "pref_name": "4-(1H-INDOL-3-YLAZO)-N-P-TOLYL-BENZAMIDE", "inchikey": "AUYBIPCRQVCYHU-QPLCGJKRSA-N", "inchi": "InChI=1S/C22H18N4O/c1-15-6-10-17(11-7-15)24-22(27)16-8-12-18(13-9-16)25-26-21-14-23-20-5-3-2-4-19(20)21/h2-14,23H,1H3,(H,24,27)/b26-25-", "smiles": "Cc1ccc(NC(=O)c2ccc(cc2)N=Nc3c[nH]c4ccccc34)cc1"}, {"compound_id": 3444751, "pref_name": "(13AS)-TERT-BUTYL 9-OXO-7-VINYL-11,12,13,13A-TETRAHYDRO-9H-BENZO[E]IMIDAZO[5,1-C]PYRROLO[1,2-A][1,4]DIAZEPINE-1-CARBOXYLATE", "inchikey": "YIIKQLCKNDAHHQ-INIZCTEOSA-N", "inchi": "InChI=1S/C21H23N3O3/c1-5-13-8-9-15-14(11-13)19(25)23-10-6-7-16(23)18-17(22-12-24(15)18)20(26)27-21(2,3)4/h5,8-9,11-12,16H,1,6-7,10H2,2-4H3/t16-/m0/s1", "smiles": "CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(C=C)ccc24"}, {"compound_id": 3426926, "pref_name": "3-(2,3-DIMETHOXY-PHENYL)-1-PHENYL-PROPENONE ", "inchikey": "MGTKFVPIOWZSND-VAWYXSNFSA-N", "inchi": "InChI=1S/C17H16O3/c1-19-16-10-6-9-14(17(16)20-2)11-12-15(18)13-7-4-3-5-8-13/h3-12H,1-2H3/b12-11+", "smiles": "COc1cccc(\\C=C\\C(=O)c2ccccc2)c1OC"}, {"compound_id": 3233650, "pref_name": "BENZYL CHLOROFORMATE", "inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "ClC(=O)OCc1ccccc1"}, {"compound_id": 2319018, "pref_name": "INGENOL DISOXATE", "inchikey": "GLIUZQUNUNICGS-XUBYYPQFSA-N", "inchi": "InChI=1S/C28H37NO7/c1-7-18-20(19(8-2)36-29-18)25(33)35-24-13(3)11-27-14(4)9-17-21(26(17,5)6)16(23(27)32)10-15(12-30)22(31)28(24,27)34/h10-11,14,16-17,21-22,24,30-31,34H,7-9,12H2,1-6H3/t14-,16+,17-,21+,22-,24+,27+,28+/m1/s1", "smiles": "CCc1noc(CC)c1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C"}, {"compound_id": 3196926, "pref_name": "DISULFIDE, 2,6-DIMETHYLPHENYL 3,5-DIMETHYLPHENYL", "inchikey": "MMXSWXFYBANZPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-8-12(2)10-15(9-11)17-18-16-13(3)6-5-7-14(16)4/h5-10H,1-4H3", "smiles": "Cc1cc(SSc2c(C)cccc2C)cc(C)c1"}, {"compound_id": 2321005, "pref_name": "PIPECURONIUM", "inchikey": "OWWLUIWOFHMHOQ-XGHATYIMSA-N", "inchi": "InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1"}, {"compound_id": 3441294, "pref_name": "BIS(DIETHOXYPHOSPHORYL)N1,N4-BIS[(4-METHOXYPHENYL)METHYLENEAMINO]PIPERAZINE-1,4-DICARBOXIMIDOTHIOATE", "inchikey": "PAEZEAOWSIVMPZ-DQYLKABQSA-N", "inchi": "InChI=1S/C30H44N6O8P2S2/c1-7-41-45(37,42-8-2)47-29(33-31-23-25-11-15-27(39-5)16-12-25)35-19-21-36(22-20-35)30(48-46(38,43-9-3)44-10-4)34-32-24-26-13-17-28(40-6)18-14-26/h11-18,23-24H,7-10,19-22H2,1-6H3/b31-23+,32-24+,33-29+,34-30+", "smiles": "CCOP(=O)(OCC)S\\C(=N\\N=C\\c1ccc(OC)cc1)\\N2CCN(CC2)\\C(=N/N=C/c3ccc(OC)cc3)\\SP(=O)(OCC)OCC"}, {"compound_id": 3207103, "pref_name": "PHENAZINIUM, 3-[[4-[[4-CHLORO-6-[(3-PHOSPHONOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULFOPHENYL]AMINO]-7-[ETHYL[(3-SULFOPHENYL)METHYL]AMINO]-5-(4-METHOXY-3-SULFOPHENYL)-, HYDROXIDE, INNER SALT, DISODIUM SALT", "inchikey": "FXCLUQXCPUCBCZ-UHFFFAOYSA-O", "inchi": "InChI=1S/C43H37ClN9O13PS3/c1-3-52(24-25-6-4-9-32(18-25)68(57,58)59)29-12-16-34-37(22-29)53(30-13-17-38(66-2)40(23-30)70(63,64)65)36-20-27(10-14-33(36)48-34)45-35-15-11-28(21-39(35)69(60,61)62)47-43-50-41(44)49-42(51-43)46-26-7-5-8-31(19-26)67(54,55)56/h4-23H,3,24H2,1-2H3,(H7,46,47,48,49,50,51,54,55,56,57,58,59,60,61,62,63,64,65)/p+1", "smiles": "[Na+].[Na+].CCN(Cc1cccc(c1)[S]([O-])(=O)=O)c2ccc3nc4ccc(Nc5ccc(Nc6nc(Cl)nc(Nc7cccc(c7)[P](O)(O)=O)n6)cc5[S]([O-])(=O)=O)cc4[n+](c8ccc(OC)c(c8)[S]([O-])(=O)=O)c3c2;[NH4+].[NH4+].[NH4+].CCN(Cc1cccc(c1)[S]([O-])(=O)=O)c2ccc3nc4ccc(Nc5ccc(Nc6nc(Cl)nc(Nc7cccc(c7)[P](O)([O-])=O)n6)cc5[S]([O-])(=O)=O)cc4[n+](c8ccc(OC)c(c8)[S]([O-])(=O)=O)c3c2"}, {"compound_id": 3250456, "pref_name": "4-ISOPROPYLBENZOIC ACID", "inchikey": "CKMXAIVXVKGGFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)", "smiles": "CC(C)c1ccc(cc1)C(=O)O"}, {"compound_id": 3236091, "pref_name": "6-METHYLBENZ[A]ANTHRACENE", "inchikey": "WOIBRJNTTODOPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14/c1-13-10-16-8-4-5-9-17(16)19-12-15-7-3-2-6-14(15)11-18(13)19/h2-12H,1H3", "smiles": "CC1=C2C=C3C=CC=CC3=CC2=C2C=CC=CC2=C1;Cc1cc2ccccc2c3cc4ccccc4cc13"}, {"compound_id": 3226091, "pref_name": "ELEDOISIN", "inchikey": "AYLPVIWBPZMVSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)", "smiles": "CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(O)=O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C3CCC(=O)N3)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O"}, {"compound_id": 3229565, "pref_name": "FUZLOCILLIN", "inchikey": "YSUBQYRZZFVMTL-YNDGFOBUSA-N", "inchi": "InChI=1S/C25H26N6O8S/c1-25(2)18(22(35)36)31-20(34)17(21(31)40-25)27-19(33)16(13-5-7-14(32)8-6-13)28-23(37)29-9-10-30(24(29)38)26-12-15-4-3-11-39-15/h3-8,11-12,16-18,21,32H,9-10H2,1-2H3,(H,27,33)(H,28,37)(H,35,36)/b26-12+/t16-,17-,18+,21-/m1/s1", "smiles": "O=C(O)[C@@H]4N5C(=O)[C@@H](NC(=O)[C@@H](c1ccc(O)cc1)NC(=O)N3C(=O)N(/N=C/c2occc2)CC3)[C@H]5SC4(C)C"}, {"compound_id": 2124370, "pref_name": "ISAVUCONAZONIUM SULFATE", "inchikey": "LWXUIUUOMSMZKJ-KLFWAVJMSA-M", "inchi": "InChI=1S/C35H35F2N8O5S.H2O4S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;1-5(2,3)4/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1/t22-,23?,35+;/m0./s1", "smiles": "CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O"}, {"compound_id": 3454290, "pref_name": "LANCEOLATIN-A", "inchikey": "GWHQUBFEZSVTKH-VAWYXSNFSA-N", "inchi": "InChI=1S/C21H20O4/c1-21(2,23)12-11-16-18(24-3)10-9-15-17(22)13-19(25-20(15)16)14-7-5-4-6-8-14/h4-13,23H,1-3H3/b12-11+", "smiles": "COc1ccc2C(=O)C=C(Oc2c1\\C=C\\C(C)(C)O)c3ccccc3"}, {"compound_id": 2318732, "pref_name": "FLOSEQUINAN", "inchikey": "UYGONJYYUKVHDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10FNO2S/c1-13-6-10(16(2)15)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3", "smiles": "Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21"}, {"compound_id": 3454390, "pref_name": "N-PROPYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "JQCCJRUGUGJQLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl6N4/c1-2-3-15-6-17-4(7(9,10)11)16-5(18-6)8(12,13)14/h2-3H2,1H3,(H,15,16,17,18)", "smiles": "CCCNc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3241237, "pref_name": "2,3,4-TRIHYDROXYBENZOIC ACID", "inchikey": "BRRSNXCXLSVPFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)", "smiles": "OC(=O)c1c(O)c(O)c(O)cc1"}, {"compound_id": 3434318, "pref_name": "(E/Z)-13-(2-(3,4-DIMETHYLPHENOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "UUTSACUIONURAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37NO5/c1-20-15-16-23(18-21(20)2)30-19-25(28)31-26-22-12-9-7-5-3-4-6-8-10-14-24(27)29-17-11-13-22/h15-16,18H,3-14,17,19H2,1-2H3", "smiles": "Cc1ccc(OCC(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2)cc1C"}, {"compound_id": 3217016, "pref_name": "TRISODIUM 5-AMINO-3-[[4'-[(7-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "BHSJRCQNCOQCIC-UHFFFAOYSA-K", "inchi": "InChI=1/C34H28N6O11S3.3Na/c1-16-9-18(4-7-26(16)37-39-31-28(53(46,47)48)12-20-3-6-22(35)14-24(20)33(31)41)19-5-8-27(17(2)10-19)38-40-32-29(54(49,50)51)13-21-11-23(52(43,44)45)15-25(36)30(21)34(32)42;;;/h3-15,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(N)C=2C(C1)=CC(=C(N=NC3=CC=C(C=C3C)C4=CC=C(N=NC5=C(O)C6=CC(N)=CC=C6C=C5S(=O)(=O)[O-])C(=C4)C)C2O)S(=O)(=O)[O-]"}, {"compound_id": 3245152, "pref_name": "OCTANOIC ACID, 2-(ACETYLOXY)-1-[(ACETYLOXY)METHYL]ETHYL ESTER", "inchikey": "QSCYGMBVVDDPGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O6/c1-4-5-6-7-8-9-15(18)21-14(10-19-12(2)16)11-20-13(3)17/h14H,4-11H2,1-3H3", "smiles": "CCCCCCCC(=O)OC(COC(=O)C)COC(=O)C"}, {"compound_id": 3219520, "pref_name": "(ETHYLIMINO)DI-2,1-ETHANEDIYL BISMETHACRYLATE", "inchikey": "BHICZSRCJVGOGG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H23NO4/c1-6-15(7-9-18-13(16)11(2)3)8-10-19-14(17)12(4)5/h2,4,6-10H2,1,3,5H3", "smiles": "O=C(OCCN(CC)CCOC(=O)C(=C)C)C(=C)C"}, {"compound_id": 3448401, "pref_name": "(S)-(4-((DIMETHYLAMINO)METHYL)-1,3-DITHIANE-2,2-DIYL)BIS(PHENYLMETHANONE)OXALATE HYDRATE", "inchikey": "RRXVHVCPVLLNOA-NTEVMMBTSA-N", "inchi": "InChI=1S/C21H23NO2S2.C2H2O4.H2O/c1-22(2)15-18-13-14-25-21(26-18,19(23)16-9-5-3-6-10-16)20(24)17-11-7-4-8-12-17;3-1(4)2(5)6;/h3-12,18H,13-15H2,1-2H3;(H,3,4)(H,5,6);1H2/t18-;;/m0../s1", "smiles": "O.CN(C)C[C@@H]1CCSC(S1)(C(=O)c2ccccc2)C(=O)c3ccccc3.OC(=O)C(=O)O"}, {"compound_id": 3256908, "pref_name": "2-CYANOETHYL 4-(4-CYANO-2-METHOXYPHENYL)-2,8-DIMETHYL-5-OXO-1,4,5,6-TETRAHYDRO-1,6-NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "YUBVPYQJGHKIIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O4/c1-12-11-25-21(27)19-18(15-6-5-14(10-24)9-16(15)29-3)17(13(2)26-20(12)19)22(28)30-8-4-7-23/h5-6,9,11,18,26H,4,8H2,1-3H3,(H,25,27)", "smiles": "COc1cc(ccc1C1C(C(=O)OCCC#N)=C(C)Nc2c(C)c[nH]c(=O)c12)C#N"}, {"compound_id": 3432028, "pref_name": "(E)-3-(4-HYDROXYBENZYLIDENE)CHROMAN-4-ONE ", "inchikey": "NIGIWYGQQJWVST-FMIVXFBMSA-N", "inchi": "InChI=1S/C16H12O3/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-9,17H,10H2/b12-9+", "smiles": "Oc1ccc(\\C=C\\2/COc3ccccc3C2=O)cc1"}, {"compound_id": 3219444, "pref_name": "3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOLE-4-METHANOL", "inchikey": "RGRYFKFGOCASDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-10,20H,11H2", "smiles": "OCc1cn(nc1c1ccc(Cl)cc1)c1ccccc1"}, {"compound_id": 3203315, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-(2-BENZOTHIAZOLYLTHIO)-", "inchikey": "LZBSRGGBVAHAED-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12N2O2S2/c22-13-9-10-16(27-21-23-14-7-3-4-8-15(14)26-21)18-17(13)19(24)11-5-1-2-6-12(11)20(18)25/h1-10H,22H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Sc2nc3c(s2)cccc3)cc1"}, {"compound_id": 2324203, "pref_name": "TOZADENANT", "inchikey": "XNBRWUQWSKXMPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)", "smiles": "COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12"}, {"compound_id": 3451463, "pref_name": "4-(5-(1-HYDROXYCYCLOPENTYL)-4H-1,2,4-TRIAZOL-3-YL)PHENOL", "inchikey": "LFPUBQLQRYXJRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O2/c17-10-5-3-9(4-6-10)11-14-12(16-15-11)13(18)7-1-2-8-13/h3-6,17-18H,1-2,7-8H2,(H,14,15,16)", "smiles": "Oc1ccc(cc1)c2nnc([nH]2)C3(O)CCCC3"}, {"compound_id": 3430438, "pref_name": "AZADIRACHTOL", "inchikey": "KPVJTWLSYIGGCU-KZBRQISASA-N", "inchi": "InChI=1S/C28H36O13/c1-23(28-14-7-11(24(28,2)41-28)27(34)5-6-37-22(27)40-14)17-16(20(32)35-3)39-9-25(17)12(29)8-13(30)26(21(33)36-4)10-38-15(18(25)26)19(23)31/h5-6,11-19,22,29-31,34H,7-10H2,1-4H3/t11-,12+,13-,14+,15-,16+,17+,18-,19-,22+,23+,24+,25-,26+,27+,28+/m1/s1", "smiles": "COC(=O)[C@H]1OC[C@@]23[C@@H](O)C[C@@H](O)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@H]12)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OC=C[C@]78O)[C@H]34)C(=O)OC"}, {"compound_id": 2319824, "pref_name": "PYRITHIONE", "inchikey": "YBBJKCMMCRQZMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H", "smiles": "On1ccccc1=S"}, {"compound_id": 3245290, "pref_name": "5-HEPTYL-4-HEXYL-2,4-DIHYDRO-3H-PYRAZOL-3-ONE", "inchikey": "VKGWBSIXRRRLPD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30N2O/c1-3-5-7-9-11-13-15-14(16(19)18-17-15)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,18,19)", "smiles": "O=C1NN=C(CCCCCCC)C1CCCCCC"}, {"compound_id": 3214781, "pref_name": "41-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTYL DECANOATE", "inchikey": "WTGCRUWFTVMPKD-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCC"}, {"compound_id": 3199928, "pref_name": "1,4-BENZENEDICARBONITRILE", "inchikey": "BHXFKXOIODIUJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H", "smiles": "N#Cc1ccc(cc1)C#N"}, {"compound_id": 2125862, "pref_name": "ATALUREN", "inchikey": "OOUGLTULBSNHNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)", "smiles": "O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1"}, {"compound_id": 3234699, "pref_name": "BENZENE, 1-(1-(DIFLUORO((1,2,2-TRIFLUOROETHENYL)OXY)METHYL)-1,2,2,2-TETRAFLUOROETHOXY)-2,3,4,5,6-PENTAFLUORO-", "inchikey": "QYMQYPBAGDZNMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11F14O2/c12-1-2(13)4(15)6(5(16)3(1)14)26-9(20,10(21,22)23)11(24,25)27-8(19)7(17)18", "smiles": "C1(=C(F)C(=C(C(=C1F)F)OC(F)(C(F)(F)OC(F)=C(F)F)C(F)(F)F)F)F"}, {"compound_id": 3446740, "pref_name": "VIRIDEPYRONONE", "inchikey": "PQEKEYKFSWTAJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-8(11)4-2-5-9-6-3-7-10(12)13-9/h3,6-7H,2,4-5H2,1H3", "smiles": "CC(=O)CCCC1=CC=CC(=O)O1"}, {"compound_id": 3250712, "pref_name": "N,N-DIMETHYL-1,2-DIPHENYLETHANAMINE", "inchikey": "YEJZJVJJPVZXGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N/c1-17(2)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3", "smiles": "CN(C)C(CC1=CC=CC=C1)C2=CC=CC=C2"}, {"compound_id": 3240929, "pref_name": "(+)-LUGUINE", "inchikey": "PKAFVNJHLLUZFP-CYBMUJFWSA-N", "inchi": "InChI=1S/C19H13NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-6,13,21H,3,7-8H2/t13-/m1/s1", "smiles": "O[C@@H]1CC2=CC3=C(OCO3)C=C2C2=NC=C3C4=C(OCO4)C=CC3=C12"}, {"compound_id": 3453027, "pref_name": "3-CARBOXAMIDO-2-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-4-OXO-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE", "inchikey": "SRTMJJYTVMAEDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O3S/c18-14(24)13-15(21-7-5-20(6-8-21)9-10-23)19-17-22(16(13)25)11-3-1-2-4-12(11)26-17/h1-4,23H,5-10H2,(H2,18,24)", "smiles": "NC(=O)C1=C(N=C2Sc3ccccc3N2C1=O)N4CCN(CCO)CC4"}, {"compound_id": 2128145, "pref_name": "SB-649868", "inchikey": "ZJXIUGNEAIHSBI-IBGZPJMESA-N", "inchi": "InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1", "smiles": "Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1"}, {"compound_id": 3243274, "pref_name": "2-((5-AMINO-2-METHYLPHENYL)METHYL)BENZENE-1,3-DIAMINE", "inchikey": "YMQZQNVOGOKUOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3/c1-9-5-6-11(15)7-10(9)8-12-13(16)3-2-4-14(12)17/h2-7H,8,15-17H2,1H3", "smiles": "Cc1c(Cc2c(N)cccc2N)cc(N)cc1"}, {"compound_id": 3259581, "pref_name": "N-(5-ISOPROPYL-1,3,4-THIADIAZOL-2-YL)-P-TOLUENESULPHONAMIDE", "inchikey": "RVZBTLZCOLGOHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O2S2/c1-8(2)11-13-14-12(18-11)15-19(16,17)10-6-4-9(3)5-7-10/h4-8H,1-3H3,(H,14,15)", "smiles": "CC(C)c1nnc(NS(=O)(=O)c2ccc(C)cc2)s1"}, {"compound_id": 2318787, "pref_name": "GZ-389988", "inchikey": "HVRWZFQFSQUILC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N6O3/c1-31-15-20(13-29-31)19-11-22-25(28-12-19)32(26(27)30-22)14-18-6-9-23(24(10-18)34-3)35-16-17-4-7-21(33-2)8-5-17/h4-13,15H,14,16H2,1-3H3,(H2,27,30)", "smiles": "COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)cnc43)cc2OC)cc1"}, {"compound_id": 3221889, "pref_name": "OCTADECANAMIDE, N-[2-[(2-AMINOETHYL)AMINO]ETHYL]-", "inchikey": "BAFIQDJKGKANJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)25-21-20-24-19-18-23/h24H,2-21,23H2,1H3,(H,25,26)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCNCCN"}, {"compound_id": 3206251, "pref_name": "AZINOMYCIN B", "inchikey": "QIKVYJOCQXXRSJ-PKDLRSQSSA-N", "inchi": "InChI=1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12-,24-23+/t22-,25+,26+,27+,31-,34?/m0/s1", "smiles": "Cc1cccc2c1cc(cc2C(=O)O[C@H](C(=O)N/C(=C/3[C@H]([C@@H]([C@H]4N3C4)O)OC(=O)C)/C(=O)N/C(=CO)/C(=O)C)[C@@]5(CO5)C)OC"}, {"compound_id": 3225170, "pref_name": "DIETHYL TRIOXOPIMELATE", "inchikey": "NANVJYXVUMMBIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O7/c1-3-17-10(15)8(13)5-7(12)6-9(14)11(16)18-4-2/h3-6H2,1-2H3", "smiles": "CCOC(=O)C(=O)CC(=O)CC(=O)C(=O)OCC"}, {"compound_id": 3447194, "pref_name": "5-(2,5-DICHLOROPHENYL)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "RXUCKXLYKLKJMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2N2OS/c9-4-1-2-6(10)5(3-4)7-11-12-8(14)13-7/h1-3H,(H,12,14)", "smiles": "Sc1oc(nn1)c2cc(Cl)ccc2Cl"}, {"compound_id": 3238752, "pref_name": "BENSERAZIDE HYDROCHLORIDE", "inchikey": "ULFCBIUXQQYDEI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15N3O5.ClH/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16;/h1-2,6,12,14-17H,3-4,11H2,(H,13,18);1H", "smiles": "Cl.NC(CO)C(=O)NNCC1=C(O)C(O)=C(O)C=C1"}, {"compound_id": 3199670, "pref_name": "7-METHYL-3-METHYLENEOCT-6-ENAL", "inchikey": "ODULZPPCXSTHDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,8H,3-4,6-7H2,1-2H3", "smiles": "CC(C)=CCCC(=C)CC=O"}, {"compound_id": 3440876, "pref_name": "8-CHLORO-5,7-DIMETHYL-N-(2,3,4-TRIFLUOROPHENYL)-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "GSCYVAXSYXCQFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClF3N5O2S/c1-5-9(14)12-19-13(20-22(12)6(2)18-5)25(23,24)21-8-4-3-7(15)10(16)11(8)17/h3-4,21H,1-2H3", "smiles": "Cc1nc(C)n2nc(nc2c1Cl)S(=O)(=O)Nc3ccc(F)c(F)c3F"}, {"compound_id": 3428034, "pref_name": "N-[2-(4-BENZYL-PIPERIDIN-1-YL)-ETHYL]-2-METHYL-BENZAMIDE ", "inchikey": "ZBRBLQSAXCDRTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O/c1-18-7-5-6-10-21(18)22(25)23-13-16-24-14-11-20(12-15-24)17-19-8-3-2-4-9-19/h2-10,20H,11-17H2,1H3,(H,23,25)", "smiles": "Cc1ccccc1C(=O)NCCN2CCC(Cc3ccccc3)CC2"}, {"compound_id": 3460489, "pref_name": "4-METHYL-2,3-DIHYDROFURO[2,3-B]QUINOLIN-7-OL", "inchikey": "JIFFBKCJAFXYLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-7-9-3-2-8(14)6-11(9)13-12-10(7)4-5-15-12/h2-3,6,14H,4-5H2,1H3", "smiles": "Cc1c2CCOc2nc3cc(O)ccc13"}, {"compound_id": 3228754, "pref_name": "4-(ETHYLTHIO)BENZOIC ACID", "inchikey": "LDYCQBKCUOVGDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)", "smiles": "CCSc1ccc(cc1)C(=O)O"}, {"compound_id": 3217448, "pref_name": "[3-[[4-[(2,4-DIMETHYLPHENYL)AMINO]-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]AMINO]PROPYL]TRIMETHYLAMMONIUM METHYL SULPHATE", "inchikey": "UXCYGNZBYVCSMV-UHFFFAOYSA-N", "inchi": "InChI=1/C28H31N3O2.CH4O4S/c1-18-11-12-22(19(2)17-18)30-24-14-13-23(29-15-8-16-31(3,4)5)25-26(24)28(33)21-10-7-6-9-20(21)27(25)32;1-5-6(2,3)4/h6-7,9-14,17H,8,15-16H2,1-5H3,(H-,29,30,32,33);1H3,(H,2,3,4)", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(C=C4C)C)C13)NCCC[N+](C)(C)C.O=S(=O)([O-])OC"}, {"compound_id": 3237701, "pref_name": "BUTANOIC ACID, 2-HYDROXY-2-[(1R)-1-METHOXYETHYL]-3-METHYL-, [(1S,7AR)-2,3,5,7A-TETRAHYDRO-1-HYDROXY-1H-PYRROLIZIN-7-YL]METHYL ESTER, (2S)- (HELIOTRINE)", "inchikey": "LMFKRLGHEKVMNT-UJDVCPFMSA-N", "inchi": "InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1", "smiles": "C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC"}, {"compound_id": 3208347, "pref_name": "3,14,16-TRIHYDROXY-19-OXOCARD-20(22)-ENOLIDE (ADONITOXIGENIN)", "inchikey": "IMQSXGFUSQSPIM-QLNVYLSKSA-N", "inchi": "InChI=1S/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16?,17?,18+,20+,21-,22-,23+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=CC(=O)OC4)O)O)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C=O"}, {"compound_id": 3216533, "pref_name": "METHYL N-[3-(ACETYLAMINO)-4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]-N-(3-METHOXY-3-OXOPROPYL)-\u00df-ALANINATE", "inchikey": "FLXMHYAPIQKKCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H24ClN5O7/c1-14(29)24-20-13-15(27(10-8-21(30)34-2)11-9-22(31)35-3)4-7-19(20)26-25-18-6-5-16(28(32)33)12-17(18)23/h4-7,12-13H,8-11H2,1-3H3,(H,24,29)", "smiles": "O=C(OC)CCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C(=C1)NC(=O)C)CCC(=O)OC"}, {"compound_id": 3458561, "pref_name": "6-(3,5-DICHLOROPHENYLTHIO)-1-ETHOXY-5-ETHYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "HLRFCOKZYWEREQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Cl2N2O3S/c1-3-11-12(19)17-14(20)18(21-4-2)13(11)22-10-6-8(15)5-9(16)7-10/h5-7H,3-4H2,1-2H3,(H,17,19,20)", "smiles": "CCON1C(=O)NC(=O)C(=C1Sc2cc(Cl)cc(Cl)c2)CC"}, {"compound_id": 3246398, "pref_name": "SILICON NITRIDE", "inchikey": "HQVNEWCFYHHQES-UHFFFAOYSA-N", "inchi": "InChI=1S/N4Si3/c1-5-2-6(1)3(5)7(1,2)4(5)6", "smiles": "N12[Si]34N5[Si]11N3[Si]25N41"}, {"compound_id": 3446911, "pref_name": "RS-TRANS-4-CHLORO-N-(4-CHLOROBENZYL)-N-ISOBUTYLHEX-2-ENAMIDE", "inchikey": "LYOQVRQDMPKIOC-MDZDMXLPSA-N", "inchi": "InChI=1S/C17H23Cl2NO/c1-4-15(18)9-10-17(21)20(11-13(2)3)12-14-5-7-16(19)8-6-14/h5-10,13,15H,4,11-12H2,1-3H3/b10-9+", "smiles": "CCC(Cl)\\C=C\\C(=O)N(CC(C)C)Cc1ccc(Cl)cc1"}, {"compound_id": 3208235, "pref_name": "NEOARSPHENAMINE", "inchikey": "BGYSJUFVJUJSOL-UHFFFAOYSA-M", "inchi": "InChI=1/C13H14As2N2O4S.Na/c16-10-5-8(1-3-12(10)18)14-15-9-2-4-13(19)11(6-9)17-7-22(20)21;/h1-6,17-19H,7,16H2,(H,20,21);/q;+1/p-1", "smiles": "[Na+].Oc1ccc(cc1NCS([O-])=O)[As]=[As]c2ccc(O)c(N)c2"}, {"compound_id": 3258242, "pref_name": "POLY(OXY(METHYL-1,2-ETHANEDIYL)), .ALPHA.-HYDRO-.OMEGA.-HYDROXY-, ETHER WITH METHYL .BETA.-D-GLUCOPYRANOSIDE (4:1)", "inchikey": "GKFRSRGHGLRUBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O10/c1-11(6-20)25-10-15-16(26-12(2)7-21)17(27-13(3)8-22)18(19(24-5)29-15)28-14(4)9-23/h11-23H,6-10H2,1-5H3", "smiles": "COC1OC(COC(C)CO)C(OC(C)CO)C(OC(C)CO)C1OC(C)CO"}, {"compound_id": 3253240, "pref_name": "TRIDEMORPH", "inchikey": "YTOPFCCWCSOHFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3", "smiles": "CCCCCCCCCCCCCN1CC(C)OC(C)C1"}, {"compound_id": 3453292, "pref_name": "5-(DIMETHYLAMINO)-2-(2-NITROPHENYL)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "SHIGBGIHNUIXMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O2S2/c1-15(2)10-7-19-13(9-14,20-8-10)11-5-3-4-6-12(11)16(17)18/h3-6,10H,7-8H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2ccccc2[N+](=O)[O-]"}, {"compound_id": 3193335, "pref_name": "DIETHYL 2,2'-AZOBIS[2-METHYLPROPIONATE]", "inchikey": "XNICETZFWREDRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22N2O4/c1-7-17-9(15)11(3,4)13-14-12(5,6)10(16)18-8-2/h7-8H2,1-6H3", "smiles": "O=C(OCC)C(N=NC(C(=O)OCC)(C)C)(C)C"}, {"compound_id": 3453072, "pref_name": "1-(4-ACETYLPHENYL)-2-METHYL-4-(4-METHYLBENZYLIDENE)-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "RTHCEHGVQYHYCQ-XDHOZWIPSA-N", "inchi": "InChI=1S/C20H18N2O2/c1-13-4-6-16(7-5-13)12-19-20(24)22(15(3)21-19)18-10-8-17(9-11-18)14(2)23/h4-12H,1-3H3/b19-12+", "smiles": "CC(=O)c1ccc(cc1)N2C(=N\\C(=C\\c3ccc(C)cc3)\\C2=O)C"}, {"compound_id": 3254501, "pref_name": "OCRYLATE", "inchikey": "RPQUGMLCZLGZTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3", "smiles": "CCCCCCCCOC(=O)C(=C)C#N"}, {"compound_id": 3214313, "pref_name": "(2Z,4E,6Z,8E)-6-HYDROXY-3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCLOHEXEN-1-YL)NONA-2,4,6,8-TETRAENOIC ACID", "inchikey": "OJFWBVDTZYLKNZ-POPRBKBWSA-N", "inchi": "InChI=1S/C20H28O3/c1-14(13-19(22)23)8-11-18(21)16(3)9-10-17-15(2)7-6-12-20(17,4)5/h8-11,13,21H,6-7,12H2,1-5H3,(H,22,23)/b10-9+,11-8+,14-13-,18-16-", "smiles": "C/C(=C/C(=O)O)/C=C/C(=C(C)/C=C/C1=C(C)CCCC1(C)C)/O"}, {"compound_id": 3432446, "pref_name": "17-EPIAZADIRADIONE", "inchikey": "KWAMDQVQFVBEAU-ZRCRZKIJSA-N", "inchi": "InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24+,26-,27-,28-/m1/s1", "smiles": "CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C(=O)C=C4[C@]13C)c5cocc5"}, {"compound_id": 3216171, "pref_name": "2-ACETYL-4-TERT-BUTYLCYCLOHEXAN-1-ONE", "inchikey": "JKKVIIBTROLMFL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-8(13)10-7-9(12(2,3)4)5-6-11(10)14/h9-10H,5-7H2,1-4H3", "smiles": "O=C(C)C1C(=O)CCC(C1)C(C)(C)C"}, {"compound_id": 3448881, "pref_name": "1-(2,4-DICHLOROPHENYL)-3-(5-(2-FLUOROPHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)-6-METHYLPYRIDAZIN-4(1H)-ONE", "inchikey": "ZHVVDMQYVHUDHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl2FN5OS/c1-10-8-16(28)17(26-27(10)15-7-6-11(20)9-12(15)21)18-24-25-19(29-18)23-14-5-3-2-4-13(14)22/h2-9H,1H3,(H,23,25)", "smiles": "CC1=CC(=O)C(=NN1c2ccc(Cl)cc2Cl)c3nnc(Nc4ccccc4F)s3"}, {"compound_id": 3441829, "pref_name": "4-CHLORO-5-(1-(3,3-DICHLOROALLYL)-1H-INDOL-3-YL)OXAZOLE", "inchikey": "LMMIRLVIWCMHBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl3N2O/c15-12(16)5-6-19-7-10(13-14(17)18-8-20-13)9-3-1-2-4-11(9)19/h1-5,7-8H,6H2", "smiles": "ClC(=CCn1cc(c2ocnc2Cl)c3ccccc13)Cl"}, {"compound_id": 3257985, "pref_name": "PENTANE, 1,1,1,2,2,3,4,5,5,5-DECAFLUORO-, (3S,4R)-", "inchikey": "RIQRGMUSBYGDBL-NHYDCYSISA-N", "inchi": "InChI=1S/C5H2F10/c6-1(2(7)4(10,11)12)3(8,9)5(13,14)15/h1-2H/t1-,2+/m0/s1", "smiles": "F[C@H]([C@H](F)C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3259176, "pref_name": "2-[[4-[BUTYL(2-CYANOETHYL)AMINO]PHENYL]AZO]-5-NITROBENZONITRILE", "inchikey": "OWNXXHQPYXAOHS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N6O2/c1-2-3-12-25(13-4-11-21)18-7-5-17(6-8-18)23-24-20-10-9-19(26(27)28)14-16(20)15-22/h5-10,14H,2-4,12-13H2,1H3", "smiles": "N#CC1=CC(=CC=C1N=NC2=CC=C(C=C2)N(CCC#N)CCCC)[N+](=O)[O-]"}, {"compound_id": 3453766, "pref_name": "2-(ISOBUTYLTHIO)PYRIDIN-4-YL METHANESULFONATE", "inchikey": "ZIEOPWKIDLEIKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3S2/c1-8(2)7-15-10-6-9(4-5-11-10)14-16(3,12)13/h4-6,8H,7H2,1-3H3", "smiles": "CC(C)CSc1cc(OS(=O)(=O)C)ccn1"}, {"compound_id": 3209373, "pref_name": "3,4,6,7-TETRAHYDRO-2,5,8-BENZOTRIOXACYCLOUNDECIN-1,9-DIONE", "inchikey": "LZEGUDFMCKJMPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O5/c13-11-9-3-1-2-4-10(9)12(14)17-8-6-15-5-7-16-11/h1-4H,5-8H2", "smiles": "O=C1OCCOCCOC(=O)c2c1cccc2"}, {"compound_id": 3202284, "pref_name": "DELERGOTRIL", "inchikey": "LBMFWYCMCHRLBU-SGIREYDYSA-N", "inchi": "InChI=1S/C17H19N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,9,11,14,16,19H,5,7-8,10H2,1H3/t11-,14+,16+/m0/s1", "smiles": "CN1C[C@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CC#N"}, {"compound_id": 3204889, "pref_name": "2,4-BIS[[2,6-DIHYDROXY-3-[(4-NITROPHENYL)AZO]PHENYL]AZO]BENZENESULPHONIC ACID", "inchikey": "LACCTZFLEKWPTD-UHFFFAOYSA-N", "inchi": "InChI=1/C30H20N10O11S/c41-24-12-10-21(34-31-16-1-6-19(7-2-16)39(45)46)29(43)27(24)37-33-18-5-14-26(52(49,50)51)23(15-18)36-38-28-25(42)13-11-22(30(28)44)35-32-17-3-8-20(9-4-17)40(47)48/h1-15,41-44H,(H,49,50,51)", "smiles": "Oc4c(ccc(O)c4N=Nc3cc(N=Nc2c(O)ccc(N=Nc1ccc(cc1)[N+]([O-])=O)c2O)ccc3S(O)(=O)=O)N=Nc5ccc(cc5)[N+]([O-])=O"}, {"compound_id": 3214940, "pref_name": "2,6-BIS(2-ETHYLHEXYL)CYCLOHEXAN-1-OL", "inchikey": "MEVPWSGMRKHLRE-UHFFFAOYSA-N", "inchi": "InChI=1/C22H44O/c1-5-9-12-18(7-3)16-20-14-11-15-21(22(20)23)17-19(8-4)13-10-6-2/h18-23H,5-17H2,1-4H3", "smiles": "OC1C(CCCC1CC(CC)CCCC)CC(CC)CCCC"}, {"compound_id": 3238928, "pref_name": "(1S)-1-(6-HYDROXY-1-BENZOTHIOPHEN-2-YL)ETHYLUREA", "inchikey": "QAVLMIJBDWRSOJ-LURJTMIESA-N", "inchi": "InChI=1S/C11H12N2O2S/c1-6(13-11(12)15)9-4-7-2-3-8(14)5-10(7)16-9/h2-6,14H,1H3,(H3,12,13,15)/t6-/m0/s1", "smiles": "C[C@@H](c1cc2ccc(cc2s1)O)NC(=N)O"}, {"compound_id": 3453353, "pref_name": "N-(2-CHLORO-4-NITROPHENYL)-2,5-DIMETHYLBENZENESULFONAMIDE", "inchikey": "PKKWOBKFSNGXER-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O4S/c1-9-3-4-10(2)14(7-9)22(20,21)16-13-6-5-11(17(18)19)8-12(13)15/h3-8,16H,1-2H3", "smiles": "Cc1ccc(C)c(c1)S(=O)(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]"}, {"compound_id": 3203491, "pref_name": "METHYL 4-[4-(4-METHOXYBENZAMIDO)-3-NITROPHENYL]-3-METHYL-4-OXOBUTANOATE", "inchikey": "BVRUHPOPLACNJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O7/c1-12(10-18(23)29-3)19(24)14-6-9-16(17(11-14)22(26)27)21-20(25)13-4-7-15(28-2)8-5-13/h4-9,11-12H,10H2,1-3H3,(H,21,25)", "smiles": "COC(=O)CC(C)C(=O)c1ccc(NC(=O)c2ccc(OC)cc2)c(c1)[N+]([O-])=O"}, {"compound_id": 3209158, "pref_name": "2-NITROBUTYL BROMOACETATE", "inchikey": "WSJZSGQAZLMVKM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10BrNO4/c1-2-5(8(10)11)4-12-6(9)3-7/h5H,2-4H2,1H3", "smiles": "O=C(OCC([N+](=O)[O-])CC)CBr"}, {"compound_id": 3195898, "pref_name": "JWH 072", "inchikey": "IVLWWVXVWRIXSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO/c1-2-14-23-15-20(18-11-5-6-13-21(18)23)22(24)19-12-7-9-16-8-3-4-10-17(16)19/h3-13,15H,2,14H2,1H3", "smiles": "CCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43"}, {"compound_id": 3432668, "pref_name": "PROPYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "UQUBRRBDNGDTLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20FN3O4S2/c1-5-6-25-14(23)9-27-16-20-11-8-12(10(19)7-13(11)28-16)22-17(24)26-15(21-22)18(2,3)4/h7-8H,5-6,9H2,1-4H3", "smiles": "CCCOC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1"}, {"compound_id": 3429327, "pref_name": "2-[4-(4-CHLORO-4'-METHOXYBIPHENYL-2-YLMETHOXY)PHENYL]-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "FJKCDOQEQCBQPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H31ClN2O4/c1-40-28-13-7-22(8-14-28)30-17-12-26(35)19-25(30)21-41-29-15-9-23(10-16-29)33-36-31-20-24(34(38)39)11-18-32(31)37(33)27-5-3-2-4-6-27/h7-20,27H,2-6,21H2,1H3,(H,38,39)", "smiles": "COc1ccc(cc1)c2ccc(Cl)cc2COc3ccc(cc3)c4nc5cc(ccc5n4C6CCCCC6)C(=O)O"}, {"compound_id": 3445435, "pref_name": "2-BROMO-3-(4-CHLOROPHENYL)-2-PROPENOIC ACID", "inchikey": "DDYJDDDXFYJNDR-YVMONPNESA-N", "inchi": "InChI=1S/C9H6BrClO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5H,(H,12,13)/b8-5-", "smiles": "OC(=O)\\C(=C\\c1ccc(Cl)cc1)\\Br"}, {"compound_id": 3451660, "pref_name": "5-BENZOYL-4-(4-METHOXYPHENYL)-6-PHENYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "DWKGJHCDYCNTFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2O3/c1-29-19-14-12-17(13-15-19)22-20(23(27)18-10-6-3-7-11-18)21(25-24(28)26-22)16-8-4-2-5-9-16/h2-15,22H,1H3,(H2,25,26,28)", "smiles": "COc1ccc(cc1)C2NC(=O)NC(=C2C(=O)c3ccccc3)c4ccccc4"}, {"compound_id": 3196079, "pref_name": "2-PROPYLPENT-4-ENAL", "inchikey": "KCZBNTGSHQURPY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c1-3-5-8(7-9)6-4-2/h3,7-8H,1,4-6H2,2H3", "smiles": "O=CC(CC=C)CCC"}, {"compound_id": 3194954, "pref_name": "DINONYL ADIPATE", "inchikey": "WIYAGHSNPUBKDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O4/c1-3-5-7-9-11-13-17-21-27-23(25)19-15-16-20-24(26)28-22-18-14-12-10-8-6-4-2/h3-22H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCC"}, {"compound_id": 3243187, "pref_name": "DIBUTYL (2E)-BUT-2-ENEDIOATE", "inchikey": "JBSLOWBPDRZSMB-BQYQJAHWSA-N", "inchi": "InChI=1/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3", "smiles": "CCCCOC(=O)C=CC(=O)OCCCC"}, {"compound_id": 3456441, "pref_name": "1,1,1-TRIFLUORO-3-(4-HYDROXYPHENYLTHIO)PROPAN-2-ONE", "inchikey": "KMHRGFPYNYHMNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7F3O2S/c10-9(11,12)8(14)5-15-7-3-1-6(13)2-4-7/h1-4,13H,5H2", "smiles": "Oc1ccc(SCC(=O)C(F)(F)F)cc1"}, {"compound_id": 3440571, "pref_name": "3-ACETYL-T-2 TOXIN", "inchikey": "BZDNTGGBZYGQRR-GBMDJSRPSA-N", "inchi": "InChI=1S/C27H38O10/c1-14(2)8-23(31)36-20-11-26(12-32-16(4)28)22(9-15(20)3)37-24-19(34-17(5)29)10-21(35-18(6)30)25(26,7)27(24)13-33-27/h9,14,19-22,24H,8,10-13H2,1-7H3/t19-,20+,21-,22-,24-,25-,26-,27-/m1/s1", "smiles": "CC(C)CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@H](O[C@@H]3[C@@H](C[C@@H](OC(=O)C)[C@@]2(C)[C@@]34CO4)OC(=O)C)C=C1C"}, {"compound_id": 3443966, "pref_name": "N-(5-(ETHYLSULFONYL)-1,3,4-THIADIAZOL-2-YL)-2-METHYLQUINOLINE-4-CARBOXAMIDE", "inchikey": "YDTGNUOHELOHKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O3S2/c1-3-24(21,22)15-19-18-14(23-15)17-13(20)11-8-9(2)16-12-7-5-4-6-10(11)12/h4-8H,3H2,1-2H3,(H,17,18,20)", "smiles": "CCS(=O)(=O)c1nnc(NC(=O)c2cc(C)nc3ccccc23)s1"}, {"compound_id": 3459936, "pref_name": "N-(4-(N-((4-OXO-3-(PHENYLAMINO)-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "MFPSJWTYOPNDIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N5O4S/c1-16(29)25-17-11-13-19(14-12-17)33(31,32)24-15-22-26-21-10-6-5-9-20(21)23(30)28(22)27-18-7-3-2-4-8-18/h2-14,24,27H,15H2,1H3,(H,25,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2Nc4ccccc4"}, {"compound_id": 3197023, "pref_name": "4-[[4-(ACETYLAMINO)-2-NITROPHENYL]AZO]-3-HYDROXY-N-(2-METHOXYPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "CMYASYSWCBRSNN-UHFFFAOYSA-N", "inchi": "InChI=1/C26H21N5O6/c1-15(32)27-17-11-12-20(22(14-17)31(35)36)29-30-24-18-8-4-3-7-16(18)13-19(25(24)33)26(34)28-21-9-5-6-10-23(21)37-2/h3-14,33H,1-2H3,(H,27,32)(H,28,34)", "smiles": "O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC=C(C=C4[N+](=O)[O-])NC(=O)C)=C2O"}, {"compound_id": 3217649, "pref_name": "1-BENZYL-4-(1-PYRROLIDINYL)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "LVKUSLBPUHAEAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O/c18-16(21)17(20-10-4-5-11-20)8-12-19(13-9-17)14-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2,(H2,18,21)", "smiles": "NC(=O)C1(CCN(Cc2ccccc2)CC1)N1CCCC1"}, {"compound_id": 3458813, "pref_name": "(E)-N'-(3,5-DICHLORO-2-HYDROXYBENZYLIDENE)-2-HYDROXY-4-METHYLBENZOHYDRAZIDE", "inchikey": "CFKCSCXVUVWCSD-CNHKJKLMSA-N", "inchi": "InChI=1S/C15H12Cl2N2O3/c1-8-2-3-11(13(20)4-8)15(22)19-18-7-9-5-10(16)6-12(17)14(9)21/h2-7,20-21H,1H3,(H,19,22)/b18-7+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2cc(Cl)cc(Cl)c2O)c(O)c1"}, {"compound_id": 3216667, "pref_name": "N-GLYCYL-L-ISOLEUCINE", "inchikey": "KGVHCTWYMPWEGN-MSZQBOFLSA-N", "inchi": "InChI=1/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)", "smiles": "O=C(O)C(NC(=O)CN)C(C)CC"}, {"compound_id": 3229181, "pref_name": "CINNAMALDEHYDE OXIME", "inchikey": "RUQDOYIAKHIMAN-DAAQNPAKSA-N", "inchi": "InChI=1/C9H9NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-8,11H", "smiles": "ON=CC=Cc1ccccc1"}, {"compound_id": 3432435, "pref_name": "(E)-BUTYLIDENEPHTHALIDE", "inchikey": "WMBOCUXXNSOQHM-DHZHZOJOSA-N", "inchi": "InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8+", "smiles": "CCC\\C=C/1\\OC(=O)c2ccccc12"}, {"compound_id": 3216619, "pref_name": "SODIUM 3-[(5-AMINO-1H-BENZIMIDAZOL-2-YL)THIO]PROPANESULPHONATE", "inchikey": "JZUPSTYRXULFSZ-UHFFFAOYSA-M", "inchi": "InChI=1/C10H13N3O3S2.Na/c11-7-2-3-8-9(6-7)13-10(12-8)17-4-1-5-18(14,15)16;/h2-3,6H,1,4-5,11H2,(H,12,13)(H,14,15,16);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCSC1=NC=2C=C(N)C=CC2N1"}, {"compound_id": 3241781, "pref_name": "CAROVERINE HYDROCHLORIDE", "inchikey": "MSPRUJDUTKRMLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N3O2/c1-4-24(5-2)14-15-25-21-9-7-6-8-19(21)23-20(22(25)26)16-17-10-12-18(27-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3", "smiles": "CCN(CC)CCn1c2ccccc2nc(Cc2ccc(OC)cc2)c1=O"}, {"compound_id": 3226857, "pref_name": "3-[[[4-[3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]PHENYL]SULPHONYL]AMINO](2-HYDROXYETHYL)DIMETHYLAMMONIUM FORMATE", "inchikey": "LOEGOVMYZFQLLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30ClN4O3S/c1-27(2,16-17-28)15-3-13-24-31(29,30)21-10-8-20(9-11-21)26-14-12-22(25-26)18-4-6-19(23)7-5-18/h4-11,24,28H,3,12-17H2,1-2H3/q+1", "smiles": "C[N+](C)(CCO)CCCN[S](=O)(=O)c1ccc(cc1)N2CCC(=N2)c3ccc(Cl)cc3.[O-]C=O"}, {"compound_id": 3460402, "pref_name": "2,4,7-TRIOXO-N'-[4-(4-METHOXYPHENYLPIPERAZIN-1-YL)ACETYL]-1,2,3,4,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDINE-5-CARBOHYDRAZIDE", "inchikey": "TUQAMMWMRYVCKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N7O6/c1-34-13-4-2-12(3-5-13)28-8-6-27(7-9-28)11-16(30)25-26-19(31)14-10-15(29)22-18-17(14)20(32)24-21(33)23-18/h2-5,10H,6-9,11H2,1H3,(H,25,30)(H,26,31)(H3,22,23,24,29,32,33)", "smiles": "COc1ccc(cc1)N2CCN(CC(=O)NNC(=O)C3=CC(=O)NC4=C3C(=O)NC(=O)N4)CC2"}, {"compound_id": 3261735, "pref_name": "BENZAMIDE OXIME", "inchikey": "MXOQNVMDKHLYCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)", "smiles": "NC(=N/O)c1ccccc1"}, {"compound_id": 3460823, "pref_name": "1-(3,4-DIMETHOXYPHENETHYL)-3-(4-CHLOROPHENYL)UREA", "inchikey": "KHGLUQBJFCWTSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2O3/c1-22-15-8-3-12(11-16(15)23-2)9-10-19-17(21)20-14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3,(H2,19,20,21)", "smiles": "COc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1OC"}, {"compound_id": 3211986, "pref_name": "DIETHYLMETHYL[2-[(1-OXOALLYL)OXY]PROPYL]AMMONIUM CHLORIDE", "inchikey": "NNLKRJIEZYOPNY-UHFFFAOYSA-M", "inchi": "InChI=1/C11H22NO2.ClH/c1-6-11(13)14-10(4)9-12(5,7-2)8-3;/h6,10H,1,7-9H2,2-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OC(C)C[N+](C)(CC)CC)C=C"}, {"compound_id": 3460755, "pref_name": "2-(2-(4-METHYLPIPERAZIN-1-YL)-4-PHENYLTHIAZOL-5-YL)-3-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "OBTKITSWYLIDGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25N5OS/c1-31-16-18-32(19-17-31)28-30-24(20-10-4-2-5-11-20)25(35-28)26-29-23-15-9-8-14-22(23)27(34)33(26)21-12-6-3-7-13-21/h2-15H,16-19H2,1H3", "smiles": "CN1CCN(CC1)c2nc(c3ccccc3)c(s2)C4=Nc5ccccc5C(=O)N4c6ccccc6"}, {"compound_id": 3432272, "pref_name": "SIMAZINE", "inchikey": "ODCWYMIRDDJXKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)", "smiles": "CCNc1nc(Cl)nc(NCC)n1"}, {"compound_id": 3244483, "pref_name": "UREA, (2-METHYLPHENYL)- (9CI)", "inchikey": "BLSVCHHBHKGCSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)", "smiles": "Cc1c(NC(=O)N)cccc1"}, {"compound_id": 3257261, "pref_name": "1,4-BENZENEDIAMINE, 2-NITRO-N1-PHENYL-", "inchikey": "WHJNKCNHEVCICH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2", "smiles": "Nc1ccc(Nc2ccccc2)c(c1)[N+]([O-])=O"}, {"compound_id": 3209981, "pref_name": "(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)DIISOPROPOXYHYDROXYSILANE", "inchikey": "SJFPFEOWGMYGKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19F13O3Si/c1-7(2)29-31(28,30-8(3)4)6-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8,28H,5-6H2,1-4H3", "smiles": "FC(CC[Si](O)(OC(C)C)OC(C)C)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3429893, "pref_name": "(2E)-2-{5-BROMO-2-[(4-NITROBENZYL)OXY]BENZYLIDENE}HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "MGHWQFUDABCMQA-UFWORHAWSA-N", "inchi": "InChI=1S/C15H14BrN5O3/c16-12-3-6-14(11(7-12)8-19-20-15(17)18)24-9-10-1-4-13(5-2-10)21(22)23/h1-8H,9H2,(H4,17,18,20)/b19-8+", "smiles": "NC(=N)N\\N=C\\c1cc(Br)ccc1OCc2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3253007, "pref_name": "2-AMINO-5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]PHENOL", "inchikey": "QUNMWHCEFRFPFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClF3NO2/c14-9-5-7(13(15,16)17)1-4-12(9)20-8-2-3-10(18)11(19)6-8/h1-6,19H,18H2", "smiles": "Nc1ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc1O"}, {"compound_id": 3440736, "pref_name": "3-NITRO-BENZENESULFONIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "AHYOYCQABJJWDK-CSKMKTBNSA-N", "inchi": "InChI=1S/C27H23NO11S/c1-34-22-8-15(9-23(35-2)26(22)39-40(32,33)18-5-3-4-17(10-18)28(30)31)24-19-11-21-20(37-13-38-21)7-14(19)6-16-12-36-27(29)25(16)24/h3-5,7-11,16,24-25H,6,12-13H2,1-2H3/t16-,24+,25-/m0/s1", "smiles": "COc1cc(cc(OC)c1OS(=O)(=O)c2cccc(c2)[N+](=O)[O-])[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3455205, "pref_name": "N2-(1-ACETAMIDO-2-METHYLPROPAN-2-YL)-3-IODO-N1-(2-METHYL-4-(PERFLUOROPROPAN-2-YL)PHENYL)PHTHALAMIDE", "inchikey": "DIPKEPMSUHQPFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23F7IN3O3/c1-12-10-14(22(25,23(26,27)28)24(29,30)31)8-9-17(12)34-19(37)15-6-5-7-16(32)18(15)20(38)35-21(3,4)11-33-13(2)36/h5-10H,11H2,1-4H3,(H,33,36)(H,34,37)(H,35,38)", "smiles": "CC(=O)NCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(cc2C)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3430616, "pref_name": "8-HYDROXY-7-(2-(6-SULFONAPHTHALEN-2-YL)HYDRAZINYL)QUINOLINE-5-SULFONIC ACID ", "inchikey": "XGMFVZOKHBRUTL-QURGRASLSA-N", "inchi": "InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,23H,(H,24,25,26)(H,27,28,29)/b22-21+", "smiles": "Oc1c(cc(c2cccnc12)S(=O)(=O)O)N=Nc3ccc4cc(ccc4c3)S(=O)(=O)O"}, {"compound_id": 3259492, "pref_name": "TETRAHYDROCURCUMIN", "inchikey": "LBTVHXHERHESKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3", "smiles": "COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O"}, {"compound_id": 3194391, "pref_name": "BENZOIC ACID, 2-(FORMYLAMINO)-, METHYL ESTER", "inchikey": "HRNPZFOYXWWMFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3/c1-13-9(12)7-4-2-3-5-8(7)10-6-11/h2-6H,1H3,(H,10,11)", "smiles": "COC(=O)c1ccccc1NC=O"}, {"compound_id": 3454425, "pref_name": "2-CYANO-3,3-DIMETHYL-N-(1-P-TOLYLETHYL)BUTANAMIDE", "inchikey": "CGFVRGBSLOHZFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O/c1-11-6-8-13(9-7-11)12(2)18-15(19)14(10-17)16(3,4)5/h6-9,12,14H,1-5H3,(H,18,19)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(C)cc1"}, {"compound_id": 3237812, "pref_name": "RCS-8", "inchikey": "BSQFBMXCQIKYNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29NO2/c1-28-25-14-8-5-11-20(25)17-24(27)22-18-26(23-13-7-6-12-21(22)23)16-15-19-9-3-2-4-10-19/h5-8,11-14,18-19H,2-4,9-10,15-17H2,1H3", "smiles": "COC1=CC=CC=C1CC(=O)C2=CN(C3=CC=CC=C32)CCC4CCCCC4"}, {"compound_id": 3255611, "pref_name": "2-METHYL-3-PENTANONE", "inchikey": "HYTRYEXINDDXJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3", "smiles": "CCC(=O)C(C)C"}, {"compound_id": 3205794, "pref_name": "3-CHLORO-4-(1-PYRROLIDINYL)BENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "PVHSZACJRNAFPB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11ClN3.BF4/c11-9-7-8(13-12)3-4-10(9)14-5-1-2-6-14;2-1(3,4)5/h3-4,7H,1-2,5-6H2;/q+1;-1", "smiles": "F[B-](F)(F)F.Clc1cc(ccc1N2CCCC2)[N+]#N"}, {"compound_id": 3226617, "pref_name": "1-CHLOROHEXANE", "inchikey": "MLRVZFYXUZQSRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3", "smiles": "CCCCCCCl"}, {"compound_id": 3234116, "pref_name": "BENZENAMINE, 4,4'-CYCLOHEXYLIDENEBIS[2-METHYL-", "inchikey": "CGEPGDQNCRDJHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2/c1-14-12-16(6-8-18(14)21)20(10-4-3-5-11-20)17-7-9-19(22)15(2)13-17/h6-9,12-13H,3-5,10-11,21-22H2,1-2H3", "smiles": "Cc1c(N)ccc(c1)C1(CCCCC1)c1cc(C)c(N)cc1"}, {"compound_id": 3250740, "pref_name": "5-[3-ETHYL-5-[(1-ETHYLQUINOLIN-2(1H)-YLIDENE)ETHYLIDENE]-4-OXOTHIAZOLIDIN-2-YLIDENE]-4-OXO-2-THIOXOTHIAZOLIDIN-3-ACETIC ACID", "inchikey": "VHIKFXFCFRHFNM-UHFFFAOYSA-N", "inchi": "InChI=1/C23H21N3O4S3/c1-3-24-15(10-9-14-7-5-6-8-16(14)24)11-12-17-20(29)25(4-2)22(32-17)19-21(30)26(13-18(27)28)23(31)33-19/h5-12H,3-4,13H2,1-2H3,(H,27,28)", "smiles": "O=C(O)CN1C(=O)C(SC1=S)=C2SC(=CC=C3C=CC=4C=CC=CC4N3CC)C(=O)N2CC"}, {"compound_id": 3230759, "pref_name": "N-METHYL-N-[(2R)-1-PHENYLPROPAN-2-YL]PROP-2-YN-1-AMINE N-OXIDE (R-DEPRENYL N-OXIDE)", "inchikey": "IVFPCTFUZXEDKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3", "smiles": "CC(CC1=CC=CC=C1)[N+](C)(CC#C)[O-]"}, {"compound_id": 3245652, "pref_name": "METHYL (R)-AMINOPHENYLACETATE HYDROCHLORIDE", "inchikey": "DTHMTBUWTGVEFG-DDWIOCJRSA-N", "inchi": "InChI=1/C9H11NO2.ClH/c1-12-9(11)8(10)7-5-3-2-4-6-7;/h2-6,8H,10H2,1H3;1H", "smiles": "Cl.COC(=O)[C@H](N)c1ccccc1"}, {"compound_id": 3255561, "pref_name": "N,N-DIDESVENLAFAXINE", "inchikey": "SUQHIQRIIBKNOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3", "smiles": "OC2(C(c1ccc(OC)cc1)CN)CCCCC2"}, {"compound_id": 3211712, "pref_name": "TRIS(1,1-DIMETHYLETHYL)PHOSPHINE", "inchikey": "BWHDROKFUHTORW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3", "smiles": "CC(C)(C)P(C(C)(C)C)C(C)(C)C"}, {"compound_id": 3213024, "pref_name": "2-NAPHTHALENECARBOXALDEHYDE, 5,6,7,8-TETRAHYDRO-5,5,7,8,8-PENTAMETHYL-", "inchikey": "IQAZVEUAPIOTDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O/c1-11-9-15(2,3)13-7-6-12(10-17)8-14(13)16(11,4)5/h6-8,10-11H,9H2,1-5H3", "smiles": "CC1CC(C)(C)c2ccc(C=O)cc2C1(C)C"}, {"compound_id": 3431911, "pref_name": "PEONIDIN", "inchikey": "XFDQJKDGGOEYPI-UHFFFAOYSA-O", "inchi": "InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1", "smiles": "COc1cc(ccc1O)c2[o+]c3cc(O)cc(O)c3cc2O"}, {"compound_id": 3248552, "pref_name": "[2-[1,1-DIMETHYL-2-[(1-OXOALLYL)OXY]ETHYL]-5-ETHYL-1,3-DIOXAN-5-YL]METHYL ACRYLATE", "inchikey": "YNTQTLGBCMXNFX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O6/c1-6-13(18)20-9-16(4,5)15-22-11-17(8-3,12-23-15)10-21-14(19)7-2/h6-7,15H,1-2,8-12H2,3-5H3", "smiles": "O=C(OCC(C)(C)C1OCC(COC(=O)C=C)(CO1)CC)C=C"}, {"compound_id": 2321347, "pref_name": "RADIUM RA-223", "inchikey": "HCWPIIXVSYCSAN-OIOBTWANSA-N", "inchi": "InChI=1S/Ra/i1-3", "smiles": "[223Ra]"}, {"compound_id": 3457803, "pref_name": "4-CHLORO-N'-[(1E)-4-HYDROXY-3-METHOXYPHENYLMETHYLIDENE]BENZOHYDRAZIDE", "inchikey": "YKJREGSLFZIFLE-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H13ClN2O3/c1-21-14-8-10(2-7-13(14)19)9-17-18-15(20)11-3-5-12(16)6-4-11/h2-9,19H,1H3,(H,18,20)/b17-9+", "smiles": "COc1cc(\\C=N\\NC(=O)c2ccc(Cl)cc2)ccc1O"}, {"compound_id": 3197943, "pref_name": "2-METHYL-2-BUTENAL", "inchikey": "ACWQBUSCFPJUPN-HWKANZROSA-N", "inchi": "InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+", "smiles": "C/C=C(C)/C=O"}, {"compound_id": 3230302, "pref_name": "PALMATINE", "inchikey": "QUCQEUCGKKTEBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1", "smiles": "COC1=CC2=C(C=C1OC)C1=[N+](CC2)C=C2C(OC)=C(OC)C=CC2=C1"}, {"compound_id": 3458250, "pref_name": "1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 3-ISOPROPYL-PHENYL ESTER", "inchikey": "URFZUYKHQIEUIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3O2/c1-17(2)19-7-6-10-21(15-19)29-24(28)22-16-27(20-8-4-3-5-9-20)26-23(22)18-11-13-25-14-12-18/h3-17H,1-2H3", "smiles": "CC(C)c1cccc(OC(=O)c2cn(nc2c3ccncc3)c4ccccc4)c1"}, {"compound_id": 3235686, "pref_name": "4-(HYDROXYPROPYL)PIPERIDINE-1-ETHANOL", "inchikey": "HVUYIBHJWBQRRD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21NO2/c1-2-10(13)9-3-5-11(6-4-9)7-8-12/h9-10,12-13H,2-8H2,1H3", "smiles": "OCCN1CCC(CC1)C(O)CC"}, {"compound_id": 3205086, "pref_name": "BENZENESULFONYL HYDRAZIDE", "inchikey": "VJRITMATACIYAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H,7H2", "smiles": "NNS(=O)(=O)c1ccccc1"}, {"compound_id": 3246373, "pref_name": "DICHLOROACETYLENE", "inchikey": "ZMJOVJSTYLQINE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Cl2/c3-1-2-4", "smiles": "ClC#CCl"}, {"compound_id": 3451198, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-4-OXO-3H-IMIDAZO[4,5-C]PYRIDINE-5(4H)-CARBOXYLIC ACID", "inchikey": "XIUMRTPFNAJQDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N7O3/c1-2-3-8-21-26-20-13-14-31(25(34)35)24(33)22(20)32(21)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23-27-29-30-28-23/h4-7,9-14H,2-3,8,15H2,1H3,(H,34,35)(H,27,28,29,30)", "smiles": "CCCCc1nc2C=CN(C(=O)O)C(=O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3449671, "pref_name": "(1R,2R,4R,5R)-1,2,4-TRICHLORO-5-(2-CHLOROVINYL)-1,5-DIMETHYLCYCLOHEXANE", "inchikey": "UIRLQTKDEMKKKG-NQEQEMAKSA-N", "inchi": "InChI=1S/C10H14Cl4/c1-9(3-4-11)6-10(2,14)8(13)5-7(9)12/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8-,9+,10-/m1/s1", "smiles": "C[C@@]1(Cl)C[C@](C)(\\C=C\\Cl)[C@H](Cl)C[C@H]1Cl"}, {"compound_id": 3247287, "pref_name": "ETHYLPHENIDATE", "inchikey": "AIVSIRYZIBXTMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO2/c1-2-18-15(17)14(12-8-4-3-5-9-12)13-10-6-7-11-16-13/h3-5,8-9,13-14,16H,2,6-7,10-11H2,1H3", "smiles": "CCOC(=O)C(C1CCCCN1)c1ccccc1"}, {"compound_id": 3214793, "pref_name": "5-METHYL-2,5-DIPROPYL-1,3-DIOXANE", "inchikey": "VOZFNVXRRIGFPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-4-6-10-12-8-11(3,7-5-2)9-13-10/h10H,4-9H2,1-3H3/t10-,11+", "smiles": "CCCC1OCC(C)(CCC)CO1"}, {"compound_id": 3227341, "pref_name": "4-ANDROSTENEDIOL", "inchikey": "BTTWKVFKBPAFDK-LOVVWNRFSA-N", "inchi": "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3245742, "pref_name": "BENZENESULFONIC ACID, 5-(ACETYLAMINO)-3-AMINO-2-METHOXY-", "inchikey": "IGLOCMMNXMYDKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O5S/c1-5(12)11-6-3-7(10)9(16-2)8(4-6)17(13,14)15/h3-4H,10H2,1-2H3,(H,11,12)(H,13,14,15)", "smiles": "COc1c(cc(NC(=O)C)cc1N)S(=O)(=O)O"}, {"compound_id": 3215567, "pref_name": "ENFUVIRTIDE", "inchikey": "PEASPLKKXBYDKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C204H301N51O64/c1-20-102(15)166(253-195(310)137(75-100(11)12)239-200(315)150(93-258)251-190(305)143(82-112-90-215-95-219-112)248-203(318)167(103(16)21-2)254-196(311)138(76-101(13)14)240-201(316)151(94-259)252-204(319)168(105(18)260)255-197(312)139(221-106(19)261)78-108-45-47-113(262)48-46-108)202(317)233-131(58-68-164(280)281)178(293)228-130(57-67-163(278)279)182(297)250-149(92-257)198(313)232-125(52-62-155(210)266)179(294)245-145(84-157(212)268)191(306)229-124(51-61-154(209)265)175(290)224-122(49-59-152(207)263)173(288)226-126(53-63-159(270)271)176(291)222-120(43-31-33-69-205)172(287)244-144(83-156(211)267)192(307)231-127(54-64-160(272)273)177(292)225-123(50-60-153(208)264)174(289)227-128(55-65-161(274)275)180(295)235-134(72-97(5)6)185(300)237-133(71-96(3)4)184(299)230-129(56-66-162(276)277)181(296)236-135(73-98(7)8)187(302)247-147(86-165(282)283)194(309)223-121(44-32-34-70-206)171(286)241-140(79-109-87-216-117-40-28-25-37-114(109)117)183(298)220-104(17)170(285)249-148(91-256)199(314)238-136(74-99(9)10)186(301)242-142(81-111-89-218-119-42-30-27-39-116(111)119)189(304)246-146(85-158(213)269)193(308)243-141(80-110-88-217-118-41-29-26-38-115(110)118)188(303)234-132(169(214)284)77-107-35-23-22-24-36-107/h22-30,35-42,45-48,87-90,95-105,120-151,166-168,216-218,256-260,262H,20-21,31-34,43-44,49-86,91-94,205-206H2,1-19H3,(H2,207,263)(H2,208,264)(H2,209,265)(H2,210,266)(H2,211,267)(H2,212,268)(H2,213,269)(H2,214,284)(H,215,219)(H,220,298)(H,221,261)(H,222,291)(H,223,309)(H,224,290)(H,225,292)(H,226,288)(H,227,289)(H,228,293)(H,229,306)(H,230,299)(H,231,307)(H,232,313)(H,233,317)(H,234,303)(H,235,295)(H,236,296)(H,237,300)(H,238,314)(H,239,315)(H,240,316)(H,241,286)(H,242,301)(H,243,308)(H,244,287)(H,245,294)(H,246,304)(H,247,302)(H,248,318)(H,249,285)(H,250,297)(H,251,305)(H,252,319)(H,253,310)(H,254,311)(H,255,312)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)", "smiles": "CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(C)=O)C(C)O)C(C)CC)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(O)=O)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(O)=O)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(N)=O"}, {"compound_id": 3237421, "pref_name": "3-ETHYL-5-[(1-ETHYL-2-PYRROLIDINYLIDENE)ETHYLIDENE]-2-THIOXOOXAZOLIDIN-4-ONE", "inchikey": "DECLZXRSXROLLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2O2S/c1-3-14-9-5-6-10(14)7-8-11-12(16)15(4-2)13(18)17-11/h7-8H,3-6,9H2,1-2H3", "smiles": "O=C1C(OC(=S)N1CC)=CC=C2N(CC)CCC2"}, {"compound_id": 3229654, "pref_name": "DODECANEDIAMIDE", "inchikey": "FTZSDHHWPWGCDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24N2O2/c13-11(15)9-7-5-3-1-2-4-6-8-10-12(14)16/h1-10H2,(H2,13,15)(H2,14,16)", "smiles": "NC(=O)CCCCCCCCCCC(=O)N"}, {"compound_id": 3434524, "pref_name": "N'-BENZOYL-N'-TERT-BUTYL-2,2,4-TRIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "NNJWIMKSDALCRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O3/c1-15-17(12-13-19-18(15)14-23(5,6)28-19)20(26)24-25(22(2,3)4)21(27)16-10-8-7-9-11-16/h7-13H,14H2,1-6H3,(H,24,26)", "smiles": "Cc1c2CC(C)(C)Oc2ccc1C(=O)NN(C(=O)c3ccccc3)C(C)(C)C"}, {"compound_id": 3225806, "pref_name": "6-FLUORO-3-(4-PIPERIDINYL)-1,2-BENZISOXAZOLE", "inchikey": "MRMGJMGHPJZSAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13FN2O/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2", "smiles": "c1cc2c(cc1F)onc2C1CCNCC1"}, {"compound_id": 3216298, "pref_name": "DICLOFOP", "inchikey": "OOLBCHYXZDXLDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)", "smiles": "CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2Cl)Cl"}, {"compound_id": 3438964, "pref_name": "6-(2-BROMOPHENYLAMINO)PYRIDAZIN-3(2H)-ONE", "inchikey": "PARLMWUCYJBSOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrN3O/c11-7-3-1-2-4-8(7)12-9-5-6-10(15)14-13-9/h1-6H,(H,12,13)(H,14,15)", "smiles": "Brc1ccccc1NC2=NNC(=O)C=C2"}, {"compound_id": 3216235, "pref_name": "ISOPROPYL 2-(4-CHLORO-2-METHYLPHENOXY)PROPIONATE", "inchikey": "PECHYQPZTGMBNW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17ClO3/c1-8(2)16-13(15)10(4)17-12-6-5-11(14)7-9(12)3/h5-8,10H,1-4H3", "smiles": "O=C(OC(C)C)C(OC1=CC=C(Cl)C=C1C)C"}, {"compound_id": 3444699, "pref_name": "5-[5-(4-CHLOROPHENYL)-3-METHYL-1H-PYRAZOL-1-YL METHYL]-3H-1,3,4-OXADIAZOLE-2-THIONE", "inchikey": "IZXFFAHEAMZRMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN4OS/c1-8-6-11(9-2-4-10(14)5-3-9)18(17-8)7-12-15-16-13(20)19-12/h2-6H,7H2,1H3,(H,16,20)", "smiles": "Cc1cc(c2ccc(Cl)cc2)n(CC3=NNC(=S)O3)n1"}, {"compound_id": 3214871, "pref_name": "3-CHLORO-6-METHOXYPYRIDAZINE", "inchikey": "XBJLKXOOHLLTPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClN2O/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3", "smiles": "COc1ccc(Cl)nn1"}, {"compound_id": 3260277, "pref_name": "1-ISOPROPYL-2,2-DIMETHYLPROPANE-1,3-DIYL MALEATE", "inchikey": "GCGQUKLVRVNKGW-SFECMWDFSA-M", "inchi": "InChI=1/C16H22O8/c1-10(2)15(24-14(22)8-6-12(19)20)16(3,4)9-23-13(21)7-5-11(17)18/h5-8,10,15H,9H2,1-4H3,(H,17,18)(H,19,20)/p-1", "smiles": "O=C([O-])C=CC(=O)OC(C(C)C)C(C)(C)COC(=O)C=CC(=O)O"}, {"compound_id": 3431570, "pref_name": "XYLOCCENSIN O", "inchikey": "JBDYALFIIPWVAN-COSCWVHUSA-N", "inchi": "InChI=1S/C33H40O14/c1-15(34)42-20(25(37)40-7)21-26(3)14-30(38)19(23(26)43-16(2)35)24-33-31(39)12-18(36)44-22(17-8-11-41-13-17)27(31,4)9-10-32(33,28(21,30)5)46-29(6,45-24)47-33/h8,11,13,19-24,38-39H,9-10,12,14H2,1-7H3/t19-,20-,21+,22+,23-,24-,26+,27+,28-,29+,30+,31+,32+,33+/m1/s1", "smiles": "COC(=O)[C@H](OC(=O)C)[C@H]1[C@]2(C)C[C@]3(O)[C@H]([C@H]2OC(=O)C)[C@@H]4O[C@@]5(C)O[C@@]6(CC[C@@]7(C)[C@@H](OC(=O)C[C@@]7(O)[C@@]46O5)c8cocc8)[C@]13C"}, {"compound_id": 3251906, "pref_name": "ETHYL 2,2-DIMETHYLOCTANOATE", "inchikey": "SDPOPABRGIAPNC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-5-7-8-9-10-12(3,4)11(13)14-6-2/h5-10H2,1-4H3", "smiles": "O=C(OCC)C(C)(C)CCCCCC"}, {"compound_id": 3235132, "pref_name": "N-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]-L-ISOLEUCINE", "inchikey": "QXVFEIPAZSXRGM-YFKXAPIDSA-N", "inchi": "InChI=1/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)", "smiles": "O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)C(C)CC"}, {"compound_id": 3200008, "pref_name": "PROPANOIC ACID, 2-BROMO-2-METHYL-", "inchikey": "XXSPGBOGLXKMDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7BrO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)", "smiles": "CC(C)(Br)C(=O)O"}, {"compound_id": 2320951, "pref_name": "GLPG-0974", "inchikey": "MPMKMQHJHDHPBE-RUZDIDTESA-N", "inchi": "InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1", "smiles": "C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12"}, {"compound_id": 3430698, "pref_name": "6-(2-(METHOXYIMINO)-2-PHENYLETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "UXFOHSXEKBCWQY-DAFNUICNSA-N", "inchi": "InChI=1S/C24H19NO4/c1-27-25-21(17-8-4-2-5-9-17)16-28-19-12-13-23-20(14-19)22(26)15-24(29-23)18-10-6-3-7-11-18/h2-15H,16H2,1H3/b25-21-", "smiles": "CO\\N=C(\\COc1ccc2OC(=CC(=O)c2c1)c3ccccc3)/c4ccccc4"}, {"compound_id": 3430228, "pref_name": "N-(4-CHLOROPHENYL)-2-(2-(3-METHOXYPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "NIIREMUGEYRXJN-QOCHGBHMSA-N", "inchi": "InChI=1S/C19H18ClN3O2S/c1-23-16(11-18(24)21-14-8-6-13(20)7-9-14)12-26-19(23)22-15-4-3-5-17(10-15)25-2/h3-10,12H,11H2,1-2H3,(H,21,24)/b22-19-", "smiles": "COc1cccc(c1)\\N=C\\2/SC=C(CC(=O)Nc3ccc(Cl)cc3)N2C"}, {"compound_id": 3452583, "pref_name": "10-(1-ALLYL-6-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3-METHYL-7,8-DIHYDROPYRANO[4,3-B]CHROMENE-1,9(6H,10H)-DIONE", "inchikey": "HBJMCSQMUBBWTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23NO5/c1-4-10-27-18-9-8-14(2)11-16(18)13-17(25(27)29)22-23-19(28)6-5-7-20(23)32-21-12-15(3)31-26(30)24(21)22/h4,8-9,11-13,22H,1,5-7,10H2,2-3H3", "smiles": "CC1=CC2=C(C(C3=Cc4cc(C)ccc4N(CC=C)C3=O)C5=C(CCCC5=O)O2)C(=O)O1"}, {"compound_id": 3197859, "pref_name": "3-(P-CHLOROPHENYL)-2-ETHYL-2,3,5,6-TETRAHYDROIMIDAZO[2,1-B]THIAZOL-3-OL", "inchikey": "GHIYMSVUXQLJSA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15ClN2OS/c1-2-11-13(17,9-3-5-10(14)6-4-9)16-8-7-15-12(16)18-11/h3-6,11,17H,2,7-8H2,1H3", "smiles": "ClC1=CC=C(C=C1)C2(O)N3C(=NCC3)SC2CC"}, {"compound_id": 3460058, "pref_name": "N-(3,5-DICHLOROPYRIDIN-4-YL)-8-METHOXY-2-(1-(METHOXYIMINO)ETHYL)QUINOLINE-5-CARBOXAMIDE", "inchikey": "JVZRSLGGZJREPI-KIBLKLHPSA-N", "inchi": "InChI=1S/C19H16Cl2N4O3/c1-10(25-28-3)15-6-4-11-12(5-7-16(27-2)17(11)23-15)19(26)24-18-13(20)8-22-9-14(18)21/h4-9H,1-3H3,(H,22,24,26)/b25-10+", "smiles": "CO\\N=C(/C)\\c1ccc2c(ccc(OC)c2n1)C(=O)Nc3c(Cl)cncc3Cl"}, {"compound_id": 3433367, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-6-(BUTAN-2-YL)-24'-HYDROXY-21'-(METHOXYIMINO)-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL 4-FLUOROBENZOATE", "inchikey": "ZTZRJBNWFGUDRD-JBZKESSJSA-N", "inchi": "InChI=1S/C42H54FNO9/c1-8-24(2)37-27(5)18-19-41(53-37)22-33-21-32(52-41)17-12-26(4)36(51-39(45)29-13-15-31(43)16-14-29)25(3)10-9-11-30-23-49-38-35(44-48-7)28(6)20-34(40(46)50-33)42(30,38)47/h9-16,20,24-25,27,32-34,36-38,47H,8,17-19,21-23H2,1-7H3/b10-9+,26-12+,30-11+,44-35+/t24?,25-,27-,32+,33-,34-,36-,37+,38+,41+,42+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)c4ccc(F)cc4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6\\C(=N\\OC)\\C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3229485, "pref_name": "N-(4-AMINO-5-CHLORO-2-HYDROXYPHENYL)BENZAMIDE MONOHYDROCHLORIDE", "inchikey": "GJADIVUMAAFRLV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11ClN2O2.ClH/c14-9-6-11(12(17)7-10(9)15)16-13(18)8-4-2-1-3-5-8;/h1-7,17H,15H2,(H,16,18);1H", "smiles": "Cl.O=C(NC=1C=C(Cl)C(N)=CC1O)C=2C=CC=CC2"}, {"compound_id": 3196264, "pref_name": "N-ETHYL-2-HYDROXYPROPIONAMIDE", "inchikey": "PWHWWMHNXSWQLD-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11NO2/c1-3-6-5(8)4(2)7/h4,7H,3H2,1-2H3,(H,6,8)", "smiles": "O=C(NCC)C(O)C"}, {"compound_id": 3209838, "pref_name": "DIETHYL (3-METHYLBUT-2-ENYL)MALONATE", "inchikey": "UXBLYMUHQJDAFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h7,10H,5-6,8H2,1-4H3", "smiles": "CCOC(=O)C(CC=C(C)C)C(=O)OCC"}, {"compound_id": 3456566, "pref_name": "N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-FLUOROBENZAMIDE", "inchikey": "RWLSLUBOLLWKBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClFN3OS/c16-10-7-5-9(6-8-10)14-19-20-15(22-14)18-13(21)11-3-1-2-4-12(11)17/h1-8H,(H,18,20,21)", "smiles": "Fc1ccccc1C(=O)Nc2nnc(s2)c3ccc(Cl)cc3"}, {"compound_id": 3207690, "pref_name": "QUINOLINE", "inchikey": "SMWDFEZZVXVKRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H", "smiles": "C1=CC=C2N=CC=CC2=C1"}, {"compound_id": 3195227, "pref_name": "RESOKAEMPFEROL", "inchikey": "OBWHQJYOOCRPST-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H", "smiles": "c1cc(ccc1c1c(c(=O)c2ccc(cc2o1)O)O)O"}, {"compound_id": 3199942, "pref_name": "BENZENESULFONYL CHLORIDE, 3,4-DICHLORO-", "inchikey": "NYIBPWGZGSXURD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H", "smiles": "Clc1c(Cl)cc(cc1)S(=O)(=O)Cl"}, {"compound_id": 3436054, "pref_name": "2-((4-BROMO-2-FLUOROPHENYLAMINO)METHYL)-5-(7-CHLOROQUINOLIN-4-YLAMINO)PHENOL", "inchikey": "DBORYSRYIYJFKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16BrClFN3O/c23-14-2-6-20(18(25)9-14)27-12-13-1-4-16(11-22(13)29)28-19-7-8-26-21-10-15(24)3-5-17(19)21/h1-11,27,29H,12H2,(H,26,28)", "smiles": "Oc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1CNc4ccc(Br)cc4F"}, {"compound_id": 3428833, "pref_name": "N-[4-(3-BUTYL-5-PHENETHYLSULFANYL-[1,2,4]TRIAZOL-4-YLMETHYL)-PHENYL]-PHTHALAMIC ACID ", "inchikey": "LDAJARNJKWPMIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N4O3S/c1-2-3-13-26-31-32-29(37-19-18-21-9-5-4-6-10-21)33(26)20-22-14-16-23(17-15-22)30-27(34)24-11-7-8-12-25(24)28(35)36/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,30,34)(H,35,36)", "smiles": "CCCCc1nnc(SCCc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 2127053, "pref_name": "IRINOTECAN", "inchikey": "UWKQSNNFCGGAFS-XIFFEERXSA-N", "inchi": "InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1", "smiles": "CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC"}, {"compound_id": 3260804, "pref_name": "DIFLUORO(FLUOROSULPHONYL)ACETYL FLUORIDE", "inchikey": "YIHXQSQQJBEAKK-UHFFFAOYSA-N", "inchi": "InChI=1/C2F4O3S/c3-1(7)2(4,5)10(6,8)9", "smiles": "O=C(F)C(F)(F)S(=O)(=O)F"}, {"compound_id": 3221456, "pref_name": "12-OXOSPIROSTAN-3-YL HEXOPYRANOSIDE (AGAVOSIDE A)", "inchikey": "NVCUAFIUMZCPGV-RGIGLGGVSA-N", "inchi": "InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C)OC1"}, {"compound_id": 3219416, "pref_name": "CYCLOPENTYL METHACRYLATE", "inchikey": "WRAABIJFUKKEJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-7(2)9(10)11-8-5-3-4-6-8/h8H,1,3-6H2,2H3", "smiles": "CC(=C)C(=O)OC1CCCC1"}, {"compound_id": 3432627, "pref_name": "SID124899152 ", "inchikey": "XSZSNLOPIWWFHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)", "smiles": "COc1ccccc1CCC(=O)O"}, {"compound_id": 3235435, "pref_name": "PROPANETHIOIC ACID, S-(2-FURANYLMETHYL) ESTER", "inchikey": "JNVPDFNCAUOOIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3", "smiles": "CCC(=O)SCc1ccco1"}, {"compound_id": 3456312, "pref_name": "PYRIPHENOP", "inchikey": "SVGBNTOHFITEDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)", "smiles": "CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)O"}, {"compound_id": 3428732, "pref_name": "CIRSIMARITIN", "inchikey": "ZIIAJIWLQUVGHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3", "smiles": "COc1cc2OC(=CC(=O)c2c(O)c1OC)c3ccc(O)cc3"}, {"compound_id": 3246218, "pref_name": "DIPROPYLENE GLYCOL MONOMETHYL ETHER", "inchikey": "SHRGCOIDGUJGJI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O3/c1-3-7(8)10-6-4-5-9-2/h7-8H,3-6H2,1-2H3", "smiles": "OC(OCCCOC)CC"}, {"compound_id": 3255519, "pref_name": "[[(METHYLTETRADECYL)OXY]METHYL]OXIRANE", "inchikey": "GHJFPZKLWAMOSP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)19-15-18-16-20-18/h17-18H,3-16H2,1-2H3", "smiles": "O(CC1OC1)C(C)CCCCCCCCCCCCC"}, {"compound_id": 2128727, "pref_name": "ZICRONAPINE", "inchikey": "BYPMJBXPNZMNQD-PZJWPPBQSA-N", "inchi": "InChI=1S/C22H27ClN2/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21/h4-10,13,19,21H,11-12,14-15H2,1-3H3/t19-,21+/m0/s1", "smiles": "CN1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C"}, {"compound_id": 3251341, "pref_name": "2,2-DIBROMOPROPANEDIAMIDE", "inchikey": "SWHQVMGRXIYDSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Br2N2O2/c4-3(5,1(6)8)2(7)9/h(H2,6,8)(H2,7,9)", "smiles": "NC(=O)C(Br)(Br)C(=O)N"}, {"compound_id": 3432345, "pref_name": "1-ACETYL-5-(2,3-DICHLOROPHENYL)-3-(3-NITROPHENYL)-4,5-DIHYDRO(1H)PYRAZOLE ", "inchikey": "YRCUIVCMRIBNPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl2N3O3/c1-10(23)21-16(13-6-3-7-14(18)17(13)19)9-15(20-21)11-4-2-5-12(8-11)22(24)25/h2-8,16H,9H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2cccc(Cl)c2Cl)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3444361, "pref_name": "N-(3-CHLORO-2-OXO-4-PHENYL-AZETIDIN-1-YL)-ISONICOTINAMIDE", "inchikey": "WHKUPRKCOXHXQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O2/c16-12-13(10-4-2-1-3-5-10)19(15(12)21)18-14(20)11-6-8-17-9-7-11/h1-9,12-13H,(H,18,20)", "smiles": "ClC1C(N(NC(=O)c2ccncc2)C1=O)c3ccccc3"}, {"compound_id": 3456413, "pref_name": "4-PHENYL-3-BUTYN-2-ONE", "inchikey": "UPEUQDJSUFHFQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3", "smiles": "CC(=O)C#Cc1ccccc1"}, {"compound_id": 3209816, "pref_name": "PHOSPHONIC ACID, (1-METHYLETHENYL)-, HOMOPOLYMER, SODIUM SALT", "inchikey": "BXBOSIKDGKRDHR-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H7O3P.Na/c1-3(2)7(4,5)6;/h1H2,2H3,(H2,4,5,6);/q;+1/p-1", "smiles": "[Na+].CC(=C)P(O)([O-])=O"}, {"compound_id": 3226985, "pref_name": "A-(2-THIENYL)GLYCINE", "inchikey": "XLMSKXASROPJNG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7NO2S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5H,7H2,(H,8,9)", "smiles": "O=C(O)C(N)C=1SC=CC1"}, {"compound_id": 3244471, "pref_name": "(3-CHLOROPROPYL)DIETHOXYMETHYLSILANE", "inchikey": "PLIQJFWLOPQNGV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19ClO2Si/c1-3-10-8(12,11-4-2)6-5-7-9/h3-7H2,1-2,12H3", "smiles": "ClCCCC(OCC)(OCC)[SiH3]"}, {"compound_id": 3195444, "pref_name": "4,4-BIS(4-HYDROXYPHENYL)-N-OCTANE", "inchikey": "UYMFGDDHLZKCRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O2/c1-3-5-15-20(14-4-2,16-6-10-18(21)11-7-16)17-8-12-19(22)13-9-17/h6-13,21-22H,3-5,14-15H2,1-2H3", "smiles": "CCCCC(CCC)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3214080, "pref_name": "PENICILLIN X", "inchikey": "AZCVBVRUYHKWHU-MBNYWOFBSA-N", "inchi": "InChI=1S/C16H18N2O5S/c1-16(2)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-8-3-5-9(19)6-4-8/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/t11-,12+,14-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3ccc(cc3)O)C(=O)O)C"}, {"compound_id": 3206208, "pref_name": "2-[(2-CHLORO-5-HYDROXYPHENYL)-HYDROXYMETHYL]-3-METHOXY-2H-FURAN-5-ONE", "inchikey": "MNRQDBBYFMHYCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClO5/c1-17-9-5-10(15)18-12(9)11(16)7-4-6(14)2-3-8(7)13/h2-5,11-12,14,16H,1H3", "smiles": "COC1=CC(=O)OC1C(c1cc(ccc1Cl)O)O"}, {"compound_id": 3431465, "pref_name": "N-(3-(1H-IMIDAZOL-1-YL)PROPYL)-N-METHYL-2-NITROETHENE-1,1-DIAMINE ", "inchikey": "DEWXWZFDJZDCTP-CLFYSBASSA-N", "inchi": "InChI=1S/C9H15N5O2/c1-10-9(7-14(15)16)12-3-2-5-13-6-4-11-8-13/h4,6-8,10,12H,2-3,5H2,1H3/b9-7-", "smiles": "CN\\C(=C\\[N+](=O)[O-])\\NCCCn1ccnc1"}, {"compound_id": 3453850, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((PROP-2-YNYLOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "BRWNJLZDPLGMAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N4O6S2/c1-4-6-25-9-10-5-7-26-13(10)27(21,22)19-15(20)18-14-16-11(23-2)8-12(17-14)24-3/h1,5,7-8H,6,9H2,2-3H3,(H2,16,17,18,19,20)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCC#C)n1"}, {"compound_id": 3442311, "pref_name": "12-(4-METHYL-PHENYL)-9,9-DIMETHYL-8,9,10,12-TETRAHYDROBENZO[A]XANTHENE-11-THIONE", "inchikey": "MMZKOKPTSZMSEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24OS/c1-16-8-10-18(11-9-16)23-24-19-7-5-4-6-17(19)12-13-20(24)27-21-14-26(2,3)15-22(28)25(21)23/h4-13,23H,14-15H2,1-3H3", "smiles": "Cc1ccc(cc1)C2C3=C(CC(C)(C)CC3=S)Oc4ccc5ccccc5c24"}, {"compound_id": 3222102, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-[(5-NITRO-1,3-THIAZOL-2-YL)CARBAMOYL]PHENOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "UJTOVSZPBVTOMC-VDQYPUQXSA-N", "inchi": "InChI=1S/C16H15N3O10S/c20-9-10(21)12(14(24)25)29-15(11(9)22)28-7-4-2-1-3-6(7)13(23)18-16-17-5-8(30-16)19(26)27/h1-5,9-12,15,20-22H,(H,24,25)(H,17,18,23)/t9-,10-,11+,12-,15?/m0/s1", "smiles": "c1ccc(c(c1)C(=Nc1ncc(N(=O)=O)s1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3194229, "pref_name": "TRIMETHYLALUMINIUM", "inchikey": "JLTRXTDYQLMHGR-UHFFFAOYSA-N", "inchi": "InChI=1/3CH3.Al/h3*1H3;/rC3H9Al/c1-4(2)3/h1-3H3", "smiles": "C[Al](C)C"}, {"compound_id": 3449227, "pref_name": "2-ISOPROPYL-5-METHYLPHENYL 3-(4-HYDROXYPHENYL)ACRYLATE", "inchikey": "FZXXSFNQRDLQTC-YRNVUSSQSA-N", "inchi": "InChI=1S/C19H20O3/c1-13(2)17-10-4-14(3)12-18(17)22-19(21)11-7-15-5-8-16(20)9-6-15/h4-13,20H,1-3H3/b11-7+", "smiles": "CC(C)c1ccc(C)cc1OC(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3232067, "pref_name": "3-CHLORO-4-(2,4-DICHLOROBENZYL)ANILINIUM CHLORIDE", "inchikey": "AJWGXSLEDMFOKX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10Cl3N.ClH/c14-10-3-1-8(12(15)6-10)5-9-2-4-11(17)7-13(9)16;/h1-4,6-7H,5,17H2;1H", "smiles": "[Cl-].ClC1=CC=C(C(Cl)=C1)CC2=CC=C(C=C2Cl)[NH3+]"}, {"compound_id": 3433987, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-2,7-DIMETHYL-N-(PROPYLDISULFANYL)-2,3-DIHYDROBENZOFURAN-6-CARBOHYDRAZIDE", "inchikey": "NMSLBPAAOZMSGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N2O3S2/c1-9-12-33-34-29(26(31)23-11-10-21-16-19(4)32-24(21)20(23)5)28(27(6,7)8)25(30)22-14-17(2)13-18(3)15-22/h10-11,13-15,19H,9,12,16H2,1-8H3", "smiles": "CCCSSN(N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)c2ccc3CC(C)Oc3c2C"}, {"compound_id": 3253926, "pref_name": "TRISODIUM 5-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[[4-[(4-METHOXYPHENYL)AMINO]-3-SULPHONATOPHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "ITTGUFVHVMZQNI-UHFFFAOYSA-K", "inchi": "InChI=1/C26H19Cl2N7O11S3.3Na/c1-46-15-5-2-13(3-6-15)29-17-7-4-14(10-19(17)48(40,41)42)34-35-22-20(49(43,44)45)9-12-8-16(47(37,38)39)11-18(21(12)23(22)36)30-26-32-24(27)31-25(28)33-26;;;/h2-11,29,36H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,30,31,32,33);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(NC4=CC=C(OC)C=C4)C(=C3)S(=O)(=O)[O-])C(O)=C2C(=C1)NC=5N=C(Cl)N=C(Cl)N5)S(=O)(=O)[O-]"}, {"compound_id": 3449467, "pref_name": "2-PHENYL-1-(3-METHYLFUROXAN-4-YL)METHYLENEDIAZINE", "inchikey": "SEYKTEWTUGTVAV-YRNVUSSQSA-N", "inchi": "InChI=1S/C10H10N4O2/c1-8-10(13-16-14(8)15)7-11-12-9-5-3-2-4-6-9/h2-7,12H,1H3/b11-7+", "smiles": "Cc1c(\\C=N\\Nc2ccccc2)no[n+]1[O-]"}, {"compound_id": 3243496, "pref_name": "1-(2-ETHYLPHENYL)PIPERAZINE", "inchikey": "LMQFWBCKQMNEEH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N2/c1-2-11-5-3-4-6-12(11)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3", "smiles": "C=1C=CC(=C(C1)N2CCNCC2)CC"}, {"compound_id": 3445955, "pref_name": "7-((4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBONYLOXY)HEPTANOIC ACID", "inchikey": "BFUCYIMRBCJHDD-RRLKWQEHSA-N", "inchi": "InChI=1S/C37H60O5/c1-32(2)19-21-37(31(41)42-23-11-9-8-10-12-30(39)40)22-20-35(6)25(26(37)24-32)13-14-28-34(5)17-16-29(38)33(3,4)27(34)15-18-36(28,35)7/h13,26-29,38H,8-12,14-24H2,1-7H3,(H,39,40)/t26-,27-,28+,29-,34-,35+,36+,37-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCCCCCCC(=O)O"}, {"compound_id": 3258726, "pref_name": "4'-PROPYL[1,1'-BI(CYCLOHEXANE)]-4-ONE", "inchikey": "AKCZQKBKWXBJOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h12-14H,2-11H2,1H3", "smiles": "CCCC1CCC(CC1)C1CCC(=O)CC1"}, {"compound_id": 3248157, "pref_name": "ETHYL 4,5-DIHYDRO-4-[(2-NITROPHENYL)AZO]-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "WJILYNHHWNITTM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15N5O5/c1-2-28-18(25)16-15(17(24)22(21-16)12-8-4-3-5-9-12)20-19-13-10-6-7-11-14(13)23(26)27/h3-11,15H,2H2,1H3", "smiles": "O=C(OCC)C1=NN(C(=O)C1N=NC=2C=CC=CC2[N+](=O)[O-])C=3C=CC=CC3"}, {"compound_id": 3428200, "pref_name": "N-(4-(3-CHLORO-4-FLUOROPHENYLAMINO)-3-CYANOQUINOLIN-6-YL)-4-MORPHOLINOBUT-2-ENAMIDE ", "inchikey": "USKFPOBBUSZDCR-OWOJBTEDSA-N", "inchi": "InChI=1S/C24H21ClFN5O2/c25-20-13-18(3-5-21(20)26)30-24-16(14-27)15-28-22-6-4-17(12-19(22)24)29-23(32)2-1-7-31-8-10-33-11-9-31/h1-6,12-13,15H,7-11H2,(H,28,30)(H,29,32)/b2-1+", "smiles": "Fc1ccc(Nc2c(cnc3ccc(NC(=O)\\C=C\\CN4CCOCC4)cc23)C#N)cc1Cl"}, {"compound_id": 3247339, "pref_name": "2,7-NAPHTHALENEDIOL", "inchikey": "DFQICHCWIIJABH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,11-12H", "smiles": "Oc1ccc2ccc(O)cc2c1"}, {"compound_id": 3247844, "pref_name": "BENZAMIDE, N,N'-[[6-(METHYLTHIO)-1,3,5-TRIAZINE-2,4-DIYL]BIS[IMINO(9,10-DIHYDRO-9,10-DIOXO-5,1-ANTHRACENEDIYL)]]BIS-", "inchikey": "PCSLQKFKSMBVDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H29N7O6S/c1-60-46-52-44(49-32-22-10-18-28-36(32)40(56)26-16-8-20-30(34(26)38(28)54)47-42(58)24-12-4-2-5-13-24)51-45(53-46)50-33-23-11-19-29-37(33)41(57)27-17-9-21-31(35(27)39(29)55)48-43(59)25-14-6-3-7-15-25/h2-23H,1H3,(H,47,58)(H,48,59)(H2,49,50,51,52,53)", "smiles": "CSc1nc(Nc2cccc3c2C(=O)c2c(c(NC(=O)c4ccccc4)ccc2)C3=O)nc(Nc2cccc3c2C(=O)c2c(c(NC(=O)c4ccccc4)ccc2)C3=O)n1"}, {"compound_id": 3236030, "pref_name": "2-ETHYLHEXYL [[[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]METHYL]THIO]ACETATE", "inchikey": "SPDKDTGZSHRXIT-UHFFFAOYSA-N", "inchi": "InChI=1/C25H42O3S/c1-9-11-12-18(10-2)15-28-22(26)17-29-16-19-13-20(24(3,4)5)23(27)21(14-19)25(6,7)8/h13-14,18,27H,9-12,15-17H2,1-8H3", "smiles": "O=C(OCC(CC)CCCC)CSCC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3427929, "pref_name": "N-HYDROXY-2-(4-(PHENYLSULFONAMIDO)PHENYL)ACETAMIDE ", "inchikey": "CCHZXNSNTYSTMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O4S/c17-14(15-18)10-11-6-8-12(9-7-11)16-21(19,20)13-4-2-1-3-5-13/h1-9,16,18H,10H2,(H,15,17)", "smiles": "ONC(=O)Cc1ccc(NS(=O)(=O)c2ccccc2)cc1"}, {"compound_id": 3235648, "pref_name": "ETHYL 2-[(1-CHLORO-9-OXO-9H-THIOXANTHEN-4-YL)OXY]ACETATE", "inchikey": "VQGRHMLEZISFRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClO4S/c1-2-21-14(19)9-22-12-8-7-11(18)15-16(20)10-5-3-4-6-13(10)23-17(12)15/h3-8H,2,9H2,1H3", "smiles": "CCOC(=O)COc1ccc(Cl)c2c1sc1ccccc1c2=O"}, {"compound_id": 3224809, "pref_name": "3-PHENYLPROPYL ACRYLATE", "inchikey": "PKBZUGSITIBLFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h2-5,7-8H,1,6,9-10H2", "smiles": "C=CC(=O)OCCCc1ccccc1"}, {"compound_id": 3251542, "pref_name": "1,1-DICHLOROBUTANE", "inchikey": "SEQRDAAUNCRFIT-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Cl2/c1-2-3-4(5)6/h4H,2-3H2,1H3", "smiles": "ClC(Cl)CCC"}, {"compound_id": 3456989, "pref_name": "6,7-DIFLUORO-2-(2-FLUORO-BENZYLSULFANYL)-BENZOTHIAZOLE", "inchikey": "MYGVRTPSIBENHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8F3NS2/c15-9-4-2-1-3-8(9)7-19-14-18-11-6-5-10(16)12(17)13(11)20-14/h1-6H,7H2", "smiles": "Fc1ccc2nc(SCc3ccccc3F)sc2c1F"}, {"compound_id": 3449431, "pref_name": "2-(4-(P-TOLYLOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "DZXLJGQWDCOFFN-LDADJPATSA-N", "inchi": "InChI=1S/C17H19NO3/c1-3-20-18-12-13-19-15-8-10-17(11-9-15)21-16-6-4-14(2)5-7-16/h4-12H,3,13H2,1-2H3/b18-12+", "smiles": "CCO\\N=C\\COc1ccc(Oc2ccc(C)cc2)cc1"}, {"compound_id": 3251363, "pref_name": "2-(DIETHYLAMINO)ETHYL ACRYLATE", "inchikey": "QHVBLSNVXDSMEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2/c1-4-9(11)12-8-7-10(5-2)6-3/h4H,1,5-8H2,2-3H3", "smiles": "CCN(CC)CCOC(=O)C=C"}, {"compound_id": 3457222, "pref_name": "(S)-METHYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)-3-METHYLBUTANOATE", "inchikey": "MTHQIGOVAVEDJZ-MRZGDXHCSA-N", "inchi": "InChI=1S/C15H18ClNO3/c1-10(2)14(15(19)20-3)17-13(18)9-6-11-4-7-12(16)8-5-11/h4-10,14H,1-3H3,(H,17,18)/b9-6+/t14-/m0/s1", "smiles": "COC(=O)[C@@H](NC(=O)\\C=C\\c1ccc(Cl)cc1)C(C)C"}, {"compound_id": 3219553, "pref_name": "SESAMIN", "inchikey": "PEYUIKBAABKQKQ-AFHBHXEDSA-N", "inchi": "InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1", "smiles": "C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6"}, {"compound_id": 3237336, "pref_name": "1,3-DIOXANE, 2,5,5-TRIMETHYL-2-PROPYL-", "inchikey": "YVIHJMSLCZGXLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-5-6-10(4)11-7-9(2,3)8-12-10/h5-8H2,1-4H3", "smiles": "CCCC1(C)OCC(C)(C)CO1"}, {"compound_id": 3228750, "pref_name": "2-PHTHALIMIDOPROPIONIC ACID", "inchikey": "OZWUITKBAWTEAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H9NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-6H,1H3,(H,15,16)", "smiles": "O=C(O)C(N1C(=O)C=2C=CC=CC2C1=O)C"}, {"compound_id": 3434299, "pref_name": "(E/Z)-13-(2-(4-CHLORO-3-METHYLPHENOXY)ACETOXYIMINO)-16-METHYLOXACYCLOHEXADECAN-2-ONE", "inchikey": "CZVJICXWHUVNRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36ClNO5/c1-19-17-22(15-16-23(19)26)30-18-25(29)32-27-21-11-9-7-5-3-4-6-8-10-12-24(28)31-20(2)13-14-21/h15-17,20H,3-14,18H2,1-2H3", "smiles": "CC1CC\\C(=N\\OC(=O)COc2ccc(Cl)c(C)c2)\\CCCCCCCCCCC(=O)O1"}, {"compound_id": 3236286, "pref_name": "CEFATRIZINE", "inchikey": "UOCJDOLVGGIYIQ-PBFPGSCMSA-N", "inchi": "InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1", "smiles": "c1cc(ccc1[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSc4cnn[nH]4)C(=O)O)N)O"}, {"compound_id": 3245852, "pref_name": "CARBONOTHIOIC ACID, S-(5-ACETYL-4-METHYL-2-THIAZOLYL) O-(PHENYLMETHYL) ESTER", "inchikey": "GSCHNMOIVICJQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO3S2/c1-9-12(10(2)16)19-13(15-9)20-14(17)18-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3", "smiles": "CC(=O)c1c(C)nc(SC(=O)OCc2ccccc2)s1"}, {"compound_id": 3253782, "pref_name": "TRICYCLO(3.3.1.13,7)DEC-1-YLMETHYLAMINE", "inchikey": "XSOHXMFFSKTSIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7,12H2/t8-,9+,10-,11-", "smiles": "[NH3+]CC12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3218443, "pref_name": "P-FLUOROPHENYL 4-PIPERIDYL KETONE HYDROCHLORIDE", "inchikey": "GPKDBZQZPNOBGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-4,10,14H,5-8H2", "smiles": "[Cl-].Fc1ccc(cc1)C(=O)C1CCNCC1.[H+]"}, {"compound_id": 3429041, "pref_name": "N-[2-(2-DIMETHYLAMINO-ETHYL)-1,3-DIOXO-2,3-DIHYDRO-1H-DIBENZO[DE,H]ISOQUINOLIN-4-YL]-ACETAMIDE", "inchikey": "KOQSMQNILABUNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O3/c1-13(26)23-17-9-8-15-12-14-6-4-5-7-16(14)19-18(15)20(17)22(28)25(21(19)27)11-10-24(2)3/h4-9,12H,10-11H2,1-3H3,(H,23,26)", "smiles": "CN(C)CCN1C(=O)c2c(NC(=O)C)ccc3cc4ccccc4c(C1=O)c23"}, {"compound_id": 3445406, "pref_name": "3-(2-(2-(2-(3-(1-(4-ISOBUTYLPHENYL)ETHYL)-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YL)PHENYL)ACETYL)HYDRAZINYL)-3-OXOPROPYL NITRATE", "inchikey": "SSEDDFQUDFKXMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N6O5S/c1-16(2)14-18-8-10-19(11-9-18)17(3)24-28-29-25(37)30(24)21-7-5-4-6-20(21)15-23(33)27-26-22(32)12-13-36-31(34)35/h4-11,16-17H,12-15H2,1-3H3,(H,26,32)(H,27,33)(H,29,37)", "smiles": "CC(C)Cc1ccc(cc1)C(C)C2=NNC(=S)N2c3ccccc3CC(=O)NNC(=O)CCO[N+](=O)[O-]"}, {"compound_id": 3198542, "pref_name": "N-(4-METHOXYBENZYLIDENE)ANILINE", "inchikey": "MSWPGMRTURVKRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13NO/c1-16-14-9-7-12(8-10-14)11-15-13-5-3-2-4-6-13/h2-11H,1H3", "smiles": "N(=CC1=CC=C(OC)C=C1)C=2C=CC=CC2"}, {"compound_id": 3428177, "pref_name": "4-DIMETHYLAMINO-BUT-2-ENOIC ACID [4-(3-BROMO-PHENYLAMINO)-3-CYANO-7-METHOXY-QUINOLIN-6-YL]-AMIDE ", "inchikey": "SNKBFOKVNBZMBE-VMPITWQZSA-N", "inchi": "InChI=1S/C23H22BrN5O2/c1-29(2)9-5-8-22(30)28-20-11-18-19(12-21(20)31-3)26-14-15(13-25)23(18)27-17-7-4-6-16(24)10-17/h4-8,10-12,14H,9H2,1-3H3,(H,26,27)(H,28,30)/b8-5+", "smiles": "COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)\\C=C\\CN(C)C"}, {"compound_id": 3440278, "pref_name": "{2-[4-AMINO-5-(5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YLSULFANYLMETHYL)-4H-[1,2,4]TRIAZOL-3-YLSULFANYLMETHYL]PHENYL}-3-METHOXYACRYLIC ACID METHYL ESTER", "inchikey": "JFYRROBSYILYSD-LICLKQGHSA-N", "inchi": "InChI=1S/C22H24N8O3S2/c1-13-9-14(2)30-20(24-13)25-21(28-30)34-12-18-26-27-22(29(18)23)35-11-15-7-5-6-8-16(15)17(10-32-3)19(31)33-4/h5-10H,11-12,23H2,1-4H3/b17-10+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)n2N"}, {"compound_id": 3246143, "pref_name": "2-OXOOCTANOIC ACID", "inchikey": "GPPUPQFYDYLTIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)", "smiles": "CCCCCCC(=O)C(=O)O"}, {"compound_id": 3437365, "pref_name": "3-{2-[4-(4-HYDROXY-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-5,5-DIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "KXFOJWWYORJMFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4O3/c32-24-13-11-23(12-14-24)30-18-15-29(16-19-30)17-20-31-25(33)27(28-26(31)34,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,32H,15-20H2,(H,28,34)", "smiles": "Oc1ccc(cc1)N2CCN(CCN3C(=O)NC(C3=O)(c4ccccc4)c5ccccc5)CC2"}, {"compound_id": 3195834, "pref_name": "1-N-(1,3-DIHYDROXY-2-PROPYL)KANAMYCIN B", "inchikey": "ZEFUFVWPRPISAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H43N5O12/c22-2-9-14(31)15(32)12(25)20(35-9)37-18-7(23)1-8(26-6(3-27)4-28)19(17(18)34)38-21-16(33)11(24)13(30)10(5-29)36-21/h6-21,26-34H,1-5,22-25H2", "smiles": "NCC1OC(OC2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O"}, {"compound_id": 2125068, "pref_name": "PROCHLORPERAZINE MALEATE", "inchikey": "DSKIOWHQLUWFLG-SPIKMXEPSA-N", "inchi": "InChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3202603, "pref_name": "DEXCLAMOL", "inchikey": "UPMOVJBGNREKJV-CQOQZXRMSA-N", "inchi": "InChI=1S/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3/t21-,22-,24-/m1/s1", "smiles": "CC(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc5cccc([C@H]2C1)c35"}, {"compound_id": 3242435, "pref_name": "4-CHLORO-2',4',6'-TRIHYDROXYBUTYROPHENONE", "inchikey": "PNKGFYFCYXMKCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO4/c11-3-1-2-7(13)10-8(14)4-6(12)5-9(10)15/h4-5,12,14-15H,1-3H2", "smiles": "Oc1cc(O)c(C(=O)CCCCl)c(O)c1"}, {"compound_id": 3239507, "pref_name": "(Z)-N-[2-[ETHYL(2-HYDROXYETHYL)AMINO]ETHYL]-9-OCTADECENAMIDE", "inchikey": "KLQRKYZWLSWRCA-QXMHVHEDSA-N", "inchi": "InChI=1/C24H48N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)25-20-21-26(4-2)22-23-27/h11-12,27H,3-10,13-23H2,1-2H3,(H,25,28)", "smiles": "O=C(NCCN(CC)CCO)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 2125536, "pref_name": "TRIMETHOPRIM HYDROCHLORIDE", "inchikey": "YLCCEQZHUHUYPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O3.ClH/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;/h5-7H,4H2,1-3H3,(H4,15,16,17,18);1H", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.Cl"}, {"compound_id": 3429032, "pref_name": "2,4-DICHLOROPHENOXYACETIC ACID", "inchikey": "OVSKIKFHRZPJSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)", "smiles": "OC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3440414, "pref_name": "(E)-METHYL 2-(2-((4-CHLORO-2-((E)-3-(4-CHLOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "IBAGBXQNNISPFR-JJBVQLCTSA-N", "inchi": "InChI=1S/C27H22Cl2O5/c1-32-17-24(27(31)33-2)22-6-4-3-5-19(22)16-34-26-14-12-21(29)15-23(26)25(30)13-9-18-7-10-20(28)11-8-18/h3-15,17H,16H2,1-2H3/b13-9+,24-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(Cl)cc2C(=O)\\C=C\\c3ccc(Cl)cc3"}, {"compound_id": 3459779, "pref_name": "N-(4-BROMOBENZYLIDENE)-2-[6-(MORPHOLIN-4-YL)PYRIDIN-3-YLAMINO]ACETOHYDRAZIDE", "inchikey": "NMSDSFMEAVGSRQ-SSDVNMTOSA-N", "inchi": "InChI=1S/C18H20BrN5O2/c19-15-3-1-14(2-4-15)11-22-23-18(25)13-20-16-5-6-17(21-12-16)24-7-9-26-10-8-24/h1-6,11-12,20H,7-10,13H2,(H,23,25)/b22-11+", "smiles": "Brc1ccc(\\C=N\\NC(=O)CNc2ccc(nc2)N3CCOCC3)cc1"}, {"compound_id": 3198657, "pref_name": "2-IODO-5-METHYLBENZOIC ACID", "inchikey": "INGWGCDYAJKXKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7IO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "Cc1cc(C(=O)O)c(I)cc1"}, {"compound_id": 2127263, "pref_name": "LURASIDONE", "inchikey": "PQXKDMSYBGKCJA-CVTJIBDQSA-N", "inchi": "InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1", "smiles": "O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1"}, {"compound_id": 3201248, "pref_name": "2-[2-(2-CHLORO-1,1,2-TRIFLUOROETHOXY)PHENYL]-5-[[4-(HEXADECYLSULPHONYL)PHENYL]AMINO]-2,4-DIHYDRO-4-[(4-HYDROXYPHENYL)AZO]-3H-PYRAZOL-3-ONE", "inchikey": "YAYOZHIORSMUIN-UHFFFAOYSA-N", "inchi": "InChI=1/C39H49ClF3N5O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28-54(51,52)32-26-22-29(23-27-32)44-36-35(46-45-30-20-24-31(49)25-21-30)37(50)48(47-36)33-18-15-16-19-34(33)53-39(42,43)38(40)41/h15-16,18-27,35,38,49H,2-14,17,28H2,1H3,(H,44,47)", "smiles": "O=C1N(N=C(NC2=CC=C(C=C2)S(=O)(=O)CCCCCCCCCCCCCCCC)C1N=NC3=CC=C(O)C=C3)C=4C=CC=CC4OC(F)(F)C(F)Cl"}, {"compound_id": 2322458, "pref_name": "ASP-5878", "inchikey": "VDZZYOJYLLNBTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24)", "smiles": "COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F"}, {"compound_id": 3198407, "pref_name": "3-PENTANONE, 1-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-", "inchikey": "KUZMAEUMYSXKOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O.C3H4O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4;1-2-3-4/h7,13H,5-6,8-10H2,1-4H3;1,4H,3H2", "smiles": "CCC(=O)CCC1C(=CCCC1(C)C)C.OCC#C"}, {"compound_id": 3454918, "pref_name": "(E)-2-(2-((2,6-DIFLUOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "IZGJHROGGAJGRQ-RCCKNPSSSA-N", "inchi": "InChI=1S/C17H16F2N2O3/c1-20-17(22)15(21-23-2)12-7-4-3-6-11(12)10-24-16-13(18)8-5-9-14(16)19/h3-9H,10H2,1-2H3,(H,20,22)/b21-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(F)cccc2F"}, {"compound_id": 3249472, "pref_name": "1-OCTANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-HEPTADECAFLUORO-N-(PHENYLMETHYL)-", "inchikey": "GRXIBAUTCQPULC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8F17NO2S/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)36(34,35)33-6-7-4-2-1-3-5-7/h1-5,33H,6H2", "smiles": "C1=CC=C(C=C1)CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3219439, "pref_name": "4-HYDROXY-A-[[[3-(4-METHOXYPHENYL)-1-METHYLPROPYL]AMINO]METHYL]-3-(METHYLTHIO)BENZYL ALCOHOL", "inchikey": "CRDBXRWQBYVTGN-UHFFFAOYSA-N", "inchi": "InChI=1/C20H27NO3S/c1-14(4-5-15-6-9-17(24-2)10-7-15)21-13-19(23)16-8-11-18(22)20(12-16)25-3/h6-12,14,19,21-23H,4-5,13H2,1-3H3", "smiles": "COc1ccc(CCC(C)NCC(O)c2ccc(O)c(SC)c2)cc1"}, {"compound_id": 3456192, "pref_name": "4-CHLOROPHENYL DIMETHYLCARBAMATE", "inchikey": "QTILATGINOFTLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO2/c1-11(2)9(12)13-8-5-3-7(10)4-6-8/h3-6H,1-2H3", "smiles": "CN(C)C(=O)Oc1ccc(Cl)cc1"}, {"compound_id": 3241327, "pref_name": "A-HYDROXYBENZENEACETYL CHLORIDE", "inchikey": "PUWQVDWJJCSTLK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7ClO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H", "smiles": "O=C(Cl)C(O)C=1C=CC=CC1"}, {"compound_id": 2320250, "pref_name": "SOFPIRONIUM", "inchikey": "SEVCTUCCZYBJER-BSJAROSPSA-N", "inchi": "InChI=1S/C22H32NO5/c1-3-27-20(24)16-23(2)14-13-19(15-23)28-21(25)22(26,18-11-7-8-12-18)17-9-5-4-6-10-17/h4-6,9-10,18-19,26H,3,7-8,11-16H2,1-2H3/q+1/t19-,22+,23?/m1/s1", "smiles": "CCOC(=O)C[N+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1"}, {"compound_id": 3434003, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(4-HYDROXY-BENZYLIDENE)-HYDRAZIDE", "inchikey": "AJSHZYXYMXVQEF-KEBDBYFISA-N", "inchi": "InChI=1S/C19H18N4O3/c1-3-23-11-16(17(25)15-9-4-12(2)21-18(15)23)19(26)22-20-10-13-5-7-14(24)8-6-13/h4-11,24H,3H2,1-2H3,(H,22,26)/b20-10+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccc(O)cc2)C(=O)c3ccc(C)nc13"}, {"compound_id": 3228214, "pref_name": "1-OCTANAMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-, INNER SALT", "inchikey": "YPUUGRMTUUCONZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25NO2/c1-4-5-6-7-8-9-10-13(2,3)11-12(14)15/h4-11H2,1-3H3/p+1", "smiles": "CCCCCCCC[N+](C)(C)CC(=O)[O-]"}, {"compound_id": 3236568, "pref_name": "2-PENTEN-1-OL, (Z)-", "inchikey": "BTSIZIIPFNVMHF-ARJAWSKDSA-N", "inchi": "InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-", "smiles": "CCC=C/CO"}, {"compound_id": 3233064, "pref_name": "PIRQUINOZOL", "inchikey": "GQZCEFZIENJFOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N3O2/c15-6-7-5-10-8-3-1-2-4-9(8)12-11(16)14(10)13-7/h1-4,15H,5-6H2", "smiles": "OCC1=CC2=C3C=CC=CC3=NC(=O)N2N1"}, {"compound_id": 3205306, "pref_name": "CYCLOHEXANE, BIS(ISOCYANATOMETHYL)-", "inchikey": "QXRRAZIZHCWBQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c13-8-11-6-10(7-12-9-14)4-2-1-3-5-10/h1-7H2", "smiles": "O=C=NCC1(CN=C=O)CCCCC1"}, {"compound_id": 3214583, "pref_name": "OCTADECANOIC ACID, 2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHYL ESTER", "inchikey": "QKSBICQDOPKLQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-22-28-21-20-27-19-18-25/h25H,2-23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCO"}, {"compound_id": 3244874, "pref_name": "DIETHYL BIS(HYDROXYMETHYL)MALONATE", "inchikey": "WIOHBOKEUIHYIC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O6/c1-3-14-7(12)9(5-10,6-11)8(13)15-4-2/h10-11H,3-6H2,1-2H3", "smiles": "O=C(OCC)C(C(=O)OCC)(CO)CO"}, {"compound_id": 3193448, "pref_name": "HEXASODIUM 7,7'-[1,4-PHENYLENEBIS[IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO[2-[(AMINOCARBONYL)AMINO]-4,1-PHENYLENE]AZO]]BIS(NAPHTHALENE-1,3,6-TRISULPHONATE)", "inchikey": "OSHPPLKDLUFFQM-UHFFFAOYSA-H", "inchi": "InChI=1/C46H34Cl2N18O20S6.6Na/c47-39-57-43(61-45(59-39)53-23-5-7-29(31(13-23)55-41(49)67)63-65-33-17-27-19(11-37(33)91(81,82)83)9-25(87(69,70)71)15-35(27)89(75,76)77)51-21-1-2-22(4-3-21)52-44-58-40(48)60-46(62-44)54-24-6-8-30(32(14-24)56-42(50)68)64-66-34-18-28-20(12-38(34)92(84,85)86)10-26(88(72,73)74)16-36(28)90(78,79)80;;;;;;/h1-18H,(H3,49,55,67)(H3,50,56,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H2,51,53,57,59,61)(H2,52,54,58,60,62);;;;;;/q;6*+1/p-6", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C(N)NC1=CC(=CC=C1N=NC=2C=C3C(C=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])NC=4N=C(Cl)N=C(N4)NC5=CC=C(C=C5)NC6=NC(Cl)=NC(=N6)NC7=CC=C(N=NC=8C=C9C(C=C(C=C9S(=O)(=O)[O-])S(=O)(=O)[O-])=CC8S(=O)(=O)[O-])C(=C7)NC(=O)N"}, {"compound_id": 3240140, "pref_name": "3,4-DIHYDROXYPHENYLETHANOL", "inchikey": "JUUBCHWRXWPFFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2", "smiles": "OCCc1cc(O)c(O)cc1"}, {"compound_id": 3428475, "pref_name": "2-(4-IODO-2,5-DIMETHOXY-PHENYL)-ETHYLAMINE ", "inchikey": "PQHQBRJAAZQXHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14INO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3", "smiles": "COc1cc(CCN)c(OC)cc1I"}, {"compound_id": 3436863, "pref_name": "2-[(Z)-(2-NITROPHENYL)METHYLIDENE]-N,N-BIS(PHENYLMETHYL)HYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "SMRSKZIVERDUKP-HAHDFKILSA-N", "inchi": "InChI=1S/C22H20N4O2S/c27-26(28)21-14-8-7-13-20(21)15-23-24-22(29)25(16-18-9-3-1-4-10-18)17-19-11-5-2-6-12-19/h1-15H,16-17H2,(H,24,29)/b23-15-", "smiles": "[O-][N+](=O)c1ccccc1\\C=N/NC(=S)N(Cc2ccccc2)Cc3ccccc3"}, {"compound_id": 3245289, "pref_name": "1-PIPERAZINECARBOXALDEHYDE", "inchikey": "MSSDTZLYNMFTKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2", "smiles": "O=CN1CC[NH2+]CC1"}, {"compound_id": 3429729, "pref_name": "2-((4-CHLOROPHENOXY)METHYL)BENZO[D]THIAZOLE", "inchikey": "YXTQYVCASSUOCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNOS/c15-10-5-7-11(8-6-10)17-9-14-16-12-3-1-2-4-13(12)18-14/h1-8H,9H2", "smiles": "Clc1ccc(OCc2nc3ccccc3s2)cc1"}, {"compound_id": 3246911, "pref_name": "BIFEMELANE", "inchikey": "QSQQPMHPCBLLGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3", "smiles": "[Cl-].C[NH2+]CCCCOc1ccccc1Cc2ccccc2"}, {"compound_id": 3204971, "pref_name": "BUTYLTRIPROPYLAMMONIUM BROMIDE", "inchikey": "SXUONWAMSFNGTD-UHFFFAOYSA-M", "inchi": "InChI=1/C13H30N.BrH/c1-5-9-13-14(10-6-2,11-7-3)12-8-4;/h5-13H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].CCCC[N+](CCC)(CCC)CCC"}, {"compound_id": 3204404, "pref_name": "4H-PYRAN-4-ONE, TETRAHYDRO-3,5-BIS(HYDROXYMETHYL)-", "inchikey": "RYGCGBYTXDCDPZ-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H12O4/c8-1-5-3-11-4-6(2-9)7(5)10/h5-6,8-9H,1-4H2/t5-,6+", "smiles": "OCC1COCC(CO)C1=O"}, {"compound_id": 3221576, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, 4,4'-[(1-METHYLETHYLIDENE)BIS(4,1-PHENYLENEOXY)]BIS-", "inchikey": "KJLPSBMDOIVXSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H24O10/c1-31(2,17-3-7-19(8-4-17)40-21-11-13-23(27(32)33)25(15-21)29(36)37)18-5-9-20(10-6-18)41-22-12-14-24(28(34)35)26(16-22)30(38)39/h3-16H,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)", "smiles": "CC(C)(c1ccc(Oc2ccc(C(=O)O)c(c2)C(=O)O)cc1)c1ccc(Oc2ccc(C(=O)O)c(c2)C(=O)O)cc1"}, {"compound_id": 3262155, "pref_name": "4-CHLOROPHENYLBUTYL 4-METHYLBENZENESULPHONATE", "inchikey": "GMBWFZODOYMUJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClO3S/c1-14-5-11-17(12-6-14)22(19,20)21-13-3-2-4-15-7-9-16(18)10-8-15/h5-12H,2-4,13H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)OCCCCc1ccc(Cl)cc1"}, {"compound_id": 3230693, "pref_name": "TRIS(3,5,5-TRIMETHYLHEXYL) PHOSPHATE", "inchikey": "XJLVCRZMJZCMTG-UHFFFAOYSA-N", "inchi": "InChI=1/C27H57O4P/c1-22(19-25(4,5)6)13-16-29-32(28,30-17-14-23(2)20-26(7,8)9)31-18-15-24(3)21-27(10,11)12/h22-24H,13-21H2,1-12H3", "smiles": "O=P(OCCC(C)CC(C)(C)C)(OCCC(C)CC(C)(C)C)OCCC(C)CC(C)(C)C"}, {"compound_id": 2128672, "pref_name": "VINDESINE SULFATE", "inchikey": "COFJBSXICYYSKG-OAUVCNBTSA-N", "inchi": "InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34-,35+,36+,39-,40+,41+,42-,43-;/m0./s1", "smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O"}, {"compound_id": 2319125, "pref_name": "PINOCEMBRIN", "inchikey": "URFCJEUYXNAHFI-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1", "smiles": "O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21"}, {"compound_id": 3231047, "pref_name": "2-(2-THIENYL)ETHYL METHANESULPHONATE", "inchikey": "VUMFRFIVUQTAPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O3S2/c1-12(8,9)10-5-4-7-3-2-6-11-7/h2-3,6H,4-5H2,1H3", "smiles": "CS(=O)(=O)OCCc1cccs1"}, {"compound_id": 3452239, "pref_name": "(5-(4-FLUOROPHENYL)-3-(4-HYDROXY-3-METHYLPHENYL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "XMKRQTAUQBCWSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18FN3O2/c1-14-12-17(4-7-21(14)27)19-13-20(15-2-5-18(23)6-3-15)26(25-19)22(28)16-8-10-24-11-9-16/h2-13,20,25,27H,1H3", "smiles": "Cc1cc(ccc1O)C2=CC(N(N2)C(=O)c3ccncc3)c4ccc(F)cc4"}, {"compound_id": 3231401, "pref_name": "PYRAZINYL METHYL SULFIDE", "inchikey": "KBPBOWBQRUXMFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3", "smiles": "CSc1cnccn1"}, {"compound_id": 2319564, "pref_name": "IDOXIFENE", "inchikey": "JJKOTMDDZAJTGQ-DQSJHHFOSA-N", "inchi": "InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-", "smiles": "CC/C(=C(\\c1ccc(I)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1"}, {"compound_id": 3243831, "pref_name": "2-HYDROXYTACRINE", "inchikey": "PYCYYSWVRAEADT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-4,8,16H,5-7H2,(H2,14,15)", "smiles": "c1ccc2c(c1)c(=N)c1CC(CCc1[nH]2)O"}, {"compound_id": 3231078, "pref_name": "2,6-DIMETHYLBENZAMIDE-N-(5-METHYL-3-ISOXAZOLE)", "inchikey": "GBTKANSDFYFQBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)13(16)14-11-7-10(3)17-15-11/h4-7H,1-3H3,(H,14,15,16)", "smiles": "Cc1onc(NC(=O)c2c(C)cccc2C)c1"}, {"compound_id": 3202905, "pref_name": "3,7-DICHLORODIBENZOFURAN", "inchikey": "OLTYAGNRSNFHLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O/c13-7-1-3-9-10-4-2-8(14)6-12(10)15-11(9)5-7/h1-6H", "smiles": "ClC1=CC=C2C(OC3=CC(Cl)=CC=C23)=C1"}, {"compound_id": 3257068, "pref_name": "2,3-DIHYDRO-2-METHYL-1H-INDOL-1-AMINE", "inchikey": "YELHZVMLYJGTFN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2/c1-7-6-8-4-2-3-5-9(8)11(7)10/h2-5,7H,6,10H2,1H3", "smiles": "NN1C=2C=CC=CC2CC1C"}, {"compound_id": 3230132, "pref_name": "1,2,4,5-TETRAISOPROPYLBENZENE", "inchikey": "ROXLYQQDLJJEBE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30/c1-11(2)15-9-17(13(5)6)18(14(7)8)10-16(15)12(3)4/h9-14H,1-8H3", "smiles": "C=1C(=C(C=C(C1C(C)C)C(C)C)C(C)C)C(C)C"}, {"compound_id": 2128651, "pref_name": "VERDIPERSTAT", "inchikey": "FVJCUZCRPIMVLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17)", "smiles": "CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]ccc21"}, {"compound_id": 2319674, "pref_name": "LEVOMEPROMAZINE HYDROCHLORIDE", "inchikey": "ODLGFPIWRAEFAN-PFEQFJNWSA-N", "inchi": "InChI=1S/C19H24N2OS.ClH/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;/h5-11,14H,12-13H2,1-4H3;1H/t14-;/m1./s1", "smiles": "COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2.Cl"}, {"compound_id": 3254862, "pref_name": "4,4'-DICHLOROBENZIL", "inchikey": "XMAWUPHYEABFDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H", "smiles": "Clc1ccc(cc1)C(=O)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3241470, "pref_name": "CYANOMETHYL METHYL(PHENYL)CARBAMODITHIOATE", "inchikey": "FYACMHCOSCVNHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2S2/c1-12(10(13)14-8-7-11)9-5-3-2-4-6-9/h2-6H,8H2,1H3", "smiles": "CN(C1=CC=CC=C1)C(=S)SCC#N"}, {"compound_id": 3261383, "pref_name": "DECYL CYANOACETATE", "inchikey": "FEPOSCQQECTWHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23NO2/c1-2-3-4-5-6-7-8-9-12-16-13(15)10-11-14/h2-10,12H2,1H3", "smiles": "CCCCCCCCCCOC(=O)CC#N"}, {"compound_id": 3456619, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-ETHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "HPQOOJOUVVIFGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2OS/c1-4-15-14-24(20(25)19(15)16-10-6-5-7-11-16)22(2,3)21-23-17-12-8-9-13-18(17)26-21/h5-13H,4,14H2,1-3H3", "smiles": "CCC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccccc4"}, {"compound_id": 3219180, "pref_name": "N-BENZYLOXYCARBONYL-L-ALANINE", "inchikey": "TYRGLVWXHJRKMT-QMMMGPOBSA-N", "inchi": "InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1", "smiles": "C[C@H](NC(=O)OCc1ccccc1)C(=O)O"}, {"compound_id": 3241976, "pref_name": "TRIALLYL TRIMESATE", "inchikey": "VOSUIKFOFHZNED-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O6/c1-4-7-22-16(19)13-10-14(17(20)23-8-5-2)12-15(11-13)18(21)24-9-6-3/h4-6,10-12H,1-3,7-9H2", "smiles": "C=CCOC(=O)c1cc(cc(c1)C(=O)OCC=C)C(=O)OCC=C"}, {"compound_id": 3445509, "pref_name": "5-(2,5-DIHYDROXYPHENYL)-1,3-DIPHENYLPYRAZOLE", "inchikey": "SFVJVESRMFNPEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O2/c24-17-11-12-21(25)18(13-17)20-14-19(15-7-3-1-4-8-15)22-23(20)16-9-5-2-6-10-16/h1-14,24-25H", "smiles": "Oc1ccc(O)c(c1)c2cc(nn2c3ccccc3)c4ccccc4"}, {"compound_id": 3233705, "pref_name": "POTASSIUM CYCLAMATE", "inchikey": "PALPTWOXTUVPKA-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H13NO3S.K/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+1/p-1", "smiles": "[K+].[O-]S(=O)(=O)NC1CCCCC1"}, {"compound_id": 3193171, "pref_name": "(BUTYLTHIO)ACETIC ACID", "inchikey": "ILLCGAJCYFLVSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2S/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)", "smiles": "CCCCSCC(=O)O"}, {"compound_id": 3230346, "pref_name": "HEPTANOIC ANHYDRIDE", "inchikey": "DAPZDAPTZFJZTO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O3/c1-3-5-7-9-11-13(15)17-14(16)12-10-8-6-4-2/h3-12H2,1-2H3", "smiles": "O=C(OC(=O)CCCCCC)CCCCCC"}, {"compound_id": 3459735, "pref_name": "4-(4-BROMOPHENYL)-5-(4-CHLOROPHENYL)-2-(MORPHOLIN-4-YLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "SFRLUTAJBILIRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18BrClN4OS/c20-15-3-7-17(8-4-15)25-18(14-1-5-16(21)6-2-14)22-24(19(25)27)13-23-9-11-26-12-10-23/h1-8H,9-13H2", "smiles": "Clc1ccc(cc1)C2=NN(CN3CCOCC3)C(=S)N2c4ccc(Br)cc4"}, {"compound_id": 3207536, "pref_name": "(5-CHLORO-2-HYDROXY-4-METHYLPHENYL) (4-CHLOROPHENYL) KETONE", "inchikey": "QLDYVILRXZAYKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2O2/c1-8-6-13(17)11(7-12(8)16)14(18)9-2-4-10(15)5-3-9/h2-7,17H,1H3", "smiles": "Cc1cc(O)c(cc1Cl)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3231280, "pref_name": "BROMCRESOL GREEN", "inchikey": "FRPHFZCDPYBUAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3", "smiles": "Cc1c(Br)c(O)c(Br)cc1C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1C"}, {"compound_id": 3456910, "pref_name": "(E)-(2-((2,5-DICHLOROPHENOXY)METHYL)PHENYL)(1-METHYL-1H-IMIDAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "IXPKPWLEWFMUCQ-PTGBLXJZSA-N", "inchi": "InChI=1S/C19H17Cl2N3O2/c1-24-10-9-22-19(24)18(23-25-2)15-6-4-3-5-13(15)12-26-17-11-14(20)7-8-16(17)21/h3-11H,12H2,1-2H3/b23-18+", "smiles": "CO\\N=C(/c1ccccc1COc2cc(Cl)ccc2Cl)\\c3nccn3C"}, {"compound_id": 3254344, "pref_name": "5-METHOXY-2-(2-METHYL-1-PROPENYL)PHENOL", "inchikey": "KUFHEKHXFPHIIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-8(2)6-9-4-5-10(13-3)7-11(9)12/h4-7,12H,1-3H3", "smiles": "OC1=CC(OC)=CC=C1C=C(C)C"}, {"compound_id": 3428672, "pref_name": "TRICYCLAZOLE", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3", "smiles": "Cc1cccc2sc3nncn3c12"}, {"compound_id": 3438831, "pref_name": "N-(2-AMINOETHYL)-5-OXO-2,4,5,6-TETRAHYDRO-1H-THIOPYRANO[3,4-C]QUINOLINE-9-CARBOXAMIDE", "inchikey": "MJLAGSXFWMJQNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O2S/c16-4-5-17-14(19)9-1-2-13-11(7-9)10-3-6-21-8-12(10)15(20)18-13/h1-2,7H,3-6,8,16H2,(H,17,19)(H,18,20)", "smiles": "NCCNC(=O)c1ccc2NC(=O)C3=C(CCSC3)c2c1"}, {"compound_id": 3226800, "pref_name": "3-ACETAMIDO-5-NITROBENZOIC ACID", "inchikey": "PXAFGNQRBIXGLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O5/c1-5(12)10-7-2-6(9(13)14)3-8(4-7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)", "smiles": "CC(=O)Nc1cc(cc(c1)[N+](=O)[O-])C(=O)O"}, {"compound_id": 3210115, "pref_name": "ISOPENTYL METHACRYLATE", "inchikey": "ULYIFEQRRINMJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-7(2)5-6-11-9(10)8(3)4/h7H,3,5-6H2,1-2,4H3", "smiles": "CC(C)CCOC(=O)C(=C)C"}, {"compound_id": 3433077, "pref_name": "2,6-DIFLUORO-N-(4-(5-HEPTYL-4,5-DIHYDROISOXAZOL-3-YL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "VVDKXQXDYPZIPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27F2N3O3/c1-2-3-4-5-6-8-18-15-21(29-32-18)16-11-13-17(14-12-16)27-24(31)28-23(30)22-19(25)9-7-10-20(22)26/h7,9-14,18H,2-6,8,15H2,1H3,(H2,27,28,30,31)", "smiles": "CCCCCCCC1CC(=NO1)c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2"}, {"compound_id": 3254012, "pref_name": "ACETIC ACID, 3-BENZO(B)THIENYL-", "inchikey": "VFZQJKXVHYZXMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)", "smiles": "OC(=O)Cc1csc2c1cccc2"}, {"compound_id": 3196693, "pref_name": "BENZENE, (1-METHYLDODECYL)-", "inchikey": "FCXPVFLEDIQLLO-UHFFFAOYSA-N", "inchi": "InChI=1/C19H32/c1-3-4-5-6-7-8-9-10-12-15-18(2)19-16-13-11-14-17-19/h11,13-14,16-18H,3-10,12,15H2,1-2H3", "smiles": "CCCCCCCCCCCC(C1=CC=CC=C1)C"}, {"compound_id": 3435227, "pref_name": "N5-(2-(TERT-BUTYLCARBAMOYL)-4-CHLORO-6-METHYLPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-N3-METHYL-1H-PYRAZOLE-3,5-DICARBOXAMIDE", "inchikey": "GZVZXDHMIGODBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24Cl2N6O3/c1-12-9-13(24)10-14(20(32)29-23(2,3)4)18(12)28-22(34)17-11-16(21(33)26-5)30-31(17)19-15(25)7-6-8-27-19/h6-11H,1-5H3,(H,26,33)(H,28,34)(H,29,32)", "smiles": "CNC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)(C)C)n(n1)c3ncccc3Cl"}, {"compound_id": 3450256, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLCYCLOHEXA-2,5-DIENECARBONYL)-4-ETHYLBENZOHYDRAZIDE", "inchikey": "OKABCTGDYSDUKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-11,13-14,19H,7,12H2,1-6H3,(H,23,25)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)C2C=C(C)CC(=C2)C)C(C)(C)C"}, {"compound_id": 3450730, "pref_name": "4,5-DIHYDRO-4-(3,4-DIMETHOXYPHENYL)-6-(4-METHOXYPHENYL)-2H-INDAZOL-3-OL", "inchikey": "KEMXYDIFFFYKMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O4/c1-26-16-7-4-13(5-8-16)15-10-17(21-18(11-15)23-24-22(21)25)14-6-9-19(27-2)20(12-14)28-3/h4-9,11-12,17H,10H2,1-3H3,(H2,23,24,25)", "smiles": "COc1ccc(cc1)C2=Cc3n[nH]c(O)c3C(C2)c4ccc(OC)c(OC)c4"}, {"compound_id": 3445667, "pref_name": "2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)-3-(2-METHOXYPHENYL)PROPANOIC ACID", "inchikey": "QBYQVNXSYQXXDW-QSWGXZOWSA-N", "inchi": "InChI=1S/C41H61NO5/c1-36(2)19-21-41(25-34(44)42-29(35(45)46)23-26-11-9-10-12-30(26)47-8)22-20-39(6)27(28(41)24-36)13-14-32-38(5)17-16-33(43)37(3,4)31(38)15-18-40(32,39)7/h9-13,28-29,31-33,43H,14-25H2,1-8H3,(H,42,44)(H,45,46)/t28-,29?,31-,32+,33-,38-,39+,40+,41+/m0/s1", "smiles": "COc1ccccc1CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C4=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3)C(=O)O"}, {"compound_id": 3261372, "pref_name": "[4-[[4-(DIETHYLAMINO)PHENYL][4-[ETHYL(2-HYDROXYETHYL)AMINO]-2-METHYLPHENYL]METHYLENE]-3-METHYL-2,5-CYCLOHEXADIEN-1-YLIDENE]ETHYL(2-HYDROXYETHYL)AMMONIUM CHLORIDE", "inchikey": "BTVYTGOZAQHOJE-UHFFFAOYSA-M", "inchi": "InChI=1/C33H46N3O2.ClH/c1-7-34(8-2)28-13-11-27(12-14-28)33(31-17-15-29(23-25(31)5)35(9-3)19-21-37)32-18-16-30(24-26(32)6)36(10-4)20-22-38;/h11-18,23-24,37-38H,7-10,19-22H2,1-6H3;1H/q+1;/p-1", "smiles": "[Cl-].CC3=CC(C=C/C3=C(c1ccc(cc1)N(CC)CC)c2ccc(cc2C)N(CC)CCO)=[N+](CCO)CC"}, {"compound_id": 3456469, "pref_name": "(3AR,4R,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL HEXANOATE", "inchikey": "JSWYQIBXGBJLJB-VIIGGRGYSA-N", "inchi": "InChI=1S/C29H36O9/c1-7-8-9-10-24(30)38-27-18-14-21(33-3)20(32-2)13-17(18)25(26-19(27)15-37-29(26)31)16-11-22(34-4)28(36-6)23(12-16)35-5/h11-14,19,25-27H,7-10,15H2,1-6H3/t19-,25+,26-,27-/m0/s1", "smiles": "CCCCCC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)c4cc(OC)c(OC)cc14"}, {"compound_id": 3448154, "pref_name": "3-ETHYL-2-METHOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "ABTPOQFKWKVBGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14NO2PS/c1-3-11-8-9-6-4-5-7-10(9)13-14(11,15)12-2/h4-7H,3,8H2,1-2H3", "smiles": "CCN1Cc2ccccc2OP1(=S)OC"}, {"compound_id": 3262173, "pref_name": "2,2'-[[2-(OXIRANYLMETHOXY)-1,3-PHENYLENE]BIS(METHYLENE)]BISOXIRANE", "inchikey": "PPEASEWKOGNDKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18O4/c1-2-10(4-12-6-16-12)15(19-9-14-8-18-14)11(3-1)5-13-7-17-13/h1-3,12-14H,4-9H2", "smiles": "O(C=1C(=CC=CC1CC2OC2)CC3OC3)CC4OC4"}, {"compound_id": 3255771, "pref_name": "ISOOCTANOIC ACID", "inchikey": "OEOIWYCWCDBOPA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)", "smiles": "CC(C)CCCCC(=O)O"}, {"compound_id": 3238092, "pref_name": "N,N'-ETHYLENE DISTEARYLAMIDE", "inchikey": "RKISUIUJZGSLEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,39,41)(H,40,42)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3252440, "pref_name": "QUINOXALINE, 2,3-BIS(BROMOMETHYL)-", "inchikey": "LHKFFORGJVELPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Br2N2/c11-5-9-10(6-12)14-8-4-2-1-3-7(8)13-9/h1-4H,5-6H2", "smiles": "BrCc1c(CBr)nc2ccccc2n1"}, {"compound_id": 3444129, "pref_name": "2-((4-(1-HYDRAZONOETHYL)PHENYL)CARBAMOYL)BENZOIC ACID", "inchikey": "MLTBDQCRRQPSBY-VXLYETTFSA-N", "inchi": "InChI=1S/C16H15N3O3/c1-10(19-17)11-6-8-12(9-7-11)18-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,17H2,1H3,(H,18,20)(H,21,22)/b19-10+", "smiles": "C\\C(=N/N)\\c1ccc(NC(=O)c2ccccc2C(=O)O)cc1"}, {"compound_id": 3447907, "pref_name": "5-METHOXY-2-(PYRIDIN-4-YL)BENZO[D]THIAZOLE", "inchikey": "XYQOYIDWMBIXCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2OS/c1-16-10-2-3-12-11(8-10)15-13(17-12)9-4-6-14-7-5-9/h2-8H,1H3", "smiles": "COc1ccc2sc(nc2c1)c3ccncc3"}, {"compound_id": 3261402, "pref_name": "BENZENEPROPANOIC ACID, 4-HYDROXY-", "inchikey": "NMHMNPHRMNGLLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)", "smiles": "C1=CC(=CC=C1CCC(=O)O)O"}, {"compound_id": 3436382, "pref_name": "4-(5-BROMO-1H-BENZO[D]IMIDAZOL-2-YL)-7-CHLOROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "NBKUIDMGXJIBFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8BrClN6/c17-9-1-3-12-13(7-9)20-15(19-12)11-6-8-5-10(18)2-4-14(8)24-16(11)21-22-23-24/h1-7H,(H,19,20)", "smiles": "Clc1ccc2c(c1)cc(c3nc4cc(Br)ccc4[nH]3)c5nnnn25"}, {"compound_id": 3229277, "pref_name": "1,3-DIHYDRO-1,3,3-TRIMETHYL-2H-INDOL-2-YLIDENE ACETALDEHYDE", "inchikey": "GCECACVNILMTRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO/c1-13(2)10-6-4-5-7-11(10)14(3)12(13)8-9-15/h4-9H,1-3H3/b12-8+", "smiles": "CN1/C(=C/C=O)/C(C)(C)c2ccccc12"}, {"compound_id": 3433475, "pref_name": "(1S,4S,5R,9R,13R)-N-(3-AMINOPROPYL)-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADEC-10-ENE-5-CARBOXAMIDE", "inchikey": "JVFODDLEDKFJKN-DTOSRHBRSA-N", "inchi": "InChI=1S/C23H36N2O/c1-16-14-23-11-8-18-21(2,19(23)7-6-17(16)15-23)9-4-10-22(18,3)20(26)25-13-5-12-24/h7,17-18H,1,4-6,8-15,24H2,2-3H3,(H,25,26)/t17?,18-,21+,22+,23+/m0/s1", "smiles": "C[C@]1(CCC[C@]2(C)[C@@H]1CC[C@@]34C[C@H](CC=C23)C(=C)C4)C(=O)NCCCN"}, {"compound_id": 3247831, "pref_name": "ETHYL 2-[[[3-[[[2-(ETHOXYCARBONYL)-1,3-DIOXOBUTYL]AMINO]METHYL]-3,5,5-TRIMETHYLCYCLOHEXYL]AMINO]CARBONYL]-3-OXOBUTYRATE", "inchikey": "BFMKOQRYRSHQGV-UHFFFAOYSA-N", "inchi": "InChI=1/C24H38N2O8/c1-8-33-21(31)17(14(3)27)19(29)25-13-24(7)11-16(10-23(5,6)12-24)26-20(30)18(15(4)28)22(32)34-9-2/h16-18H,8-13H2,1-7H3,(H,25,29)(H,26,30)", "smiles": "O=C(OCC)C(C(=O)NCC1(C)CC(NC(=O)C(C(=O)OCC)C(=O)C)CC(C)(C)C1)C(=O)C"}, {"compound_id": 2125526, "pref_name": "TRIFLUPROMAZINE", "inchikey": "XSCGXQMFQXDFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21"}, {"compound_id": 3454983, "pref_name": "(E)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANO-N-METHYL-2-PHENYLACETIMIDAMIDE", "inchikey": "OOYWWATYGBQNNQ-CAPFRKAQSA-N", "inchi": "InChI=1S/C16H15ClN4/c1-21(11-14-7-8-15(17)19-10-14)16(20-12-18)9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3/b20-16+", "smiles": "CN(Cc1ccc(Cl)nc1)\\C(=N\\C#N)\\Cc2ccccc2"}, {"compound_id": 3255104, "pref_name": "METHYL (8-AMINO-9,10-DIHYDRO-5-HYDROXY-9,10-DIOXO-4-((4-PHENOXYPHENYL)AMINO)-1-ANTHRYL)CARBAMATE", "inchikey": "MYYKTKYFWDMXSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21N3O6/c1-36-28(35)31-20-13-12-19(30-15-7-9-17(10-8-15)37-16-5-3-2-4-6-16)23-24(20)26(33)22-18(29)11-14-21(32)25(22)27(23)34/h2-14,30,32H,29H2,1H3,(H,31,35)", "smiles": "COC(=O)Nc1c2C(=O)c3c(N)ccc(O)c3C(=O)c2c(Nc2ccc(Oc3ccccc3)cc2)cc1"}, {"compound_id": 3235708, "pref_name": "ETHYL 2-BROMOTETRADECANOATE", "inchikey": "JQQZIRFEGUUJBP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H31BrO2/c1-3-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19-4-2/h15H,3-14H2,1-2H3", "smiles": "O=C(OCC)C(Br)CCCCCCCCCCCC"}, {"compound_id": 3445624, "pref_name": "7-(2-(2',2''-DIHYDROXYDIETHYLAMINO)ETHOXY)-5-HYDROXY-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "DYSUVDMSELKPRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO6/c23-9-6-22(7-10-24)8-11-27-16-12-17(25)21-18(26)14-19(28-20(21)13-16)15-4-2-1-3-5-15/h1-5,12-14,23-25H,6-11H2", "smiles": "OCCN(CCO)CCOc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3450067, "pref_name": "5-[[4-(2,4-DICHLOROPHENOXYACETYL)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "BZEMSWYPDOMIOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N2O4S/c19-11-3-6-15(13(20)8-11)25-9-16(23)26-12-4-1-10(2-5-12)7-14-17(24)22-18(27)21-14/h1-6,8,14H,7,9H2,(H2,21,22,24,27)", "smiles": "Clc1ccc(OCC(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2)c(Cl)c1"}, {"compound_id": 3245909, "pref_name": "(Z)-DIHYDRO-5-(2-OCTENYL)FURAN-2(3H)-ONE", "inchikey": "QFXOXDSHNXAFEY-SREVYHEPSA-N", "inchi": "InChI=1/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3", "smiles": "O=C1OC(CC=CCCCCC)CC1"}, {"compound_id": 3215978, "pref_name": "SATRATOXIN G", "inchikey": "GTONGKBINDTWOM-QXMOYCCXSA-N", "inchi": "InChI=1S/C29H36O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,17-20,22,24,30,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5+", "smiles": "CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=CC(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O"}, {"compound_id": 2321991, "pref_name": "TROLAMINE", "inchikey": "GSEJCLTVZPLZKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2", "smiles": "OCCN(CCO)CCO"}, {"compound_id": 3260678, "pref_name": "4-OXO-1-PHENYLCYCLOHEXANENITRILE", "inchikey": "GKXOABVSZWCJJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2", "smiles": "O=C1CCC(CC1)(C#N)c1ccccc1"}, {"compound_id": 3246478, "pref_name": "ACETONE 2-METHYLTHIOSEMICARBAZONE", "inchikey": "NSOWDUZCPCOTIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N3S/c1-4(2)7-8(3)5(6)9/h1-3H3,(H2,6,9)", "smiles": "CN(N=C(C)C)C(=S)N"}, {"compound_id": 3442281, "pref_name": "7-FLUORO-6-(7-METHYL-4-OXO-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-4-(PROP-2-YNYL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "DAGYZQDIDXROJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11FN6O3/c1-3-4-22-12-6-11(10(17)5-13(12)26-8-14(22)24)23-16(25)9-7-18-21(2)15(9)19-20-23/h1,5-7H,4,8H2,2H3", "smiles": "Cn1ncc2C(=O)N(N=Nc12)c3cc4N(CC#C)C(=O)COc4cc3F"}, {"compound_id": 3450323, "pref_name": "N-(BIPHENYL-2-YL)-2-CHLORONICOTINAMIDE ", "inchikey": "LLPUJNYVYYGTEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN2O/c19-17-15(10-6-12-20-17)18(22)21-16-11-5-4-9-14(16)13-7-2-1-3-8-13/h1-12H,(H,21,22)", "smiles": "Clc1ncccc1C(=O)Nc2ccccc2c3ccccc3"}, {"compound_id": 3454731, "pref_name": "2-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-5,5-DIMETHYLTHIAZOL-4(5H)-ONE", "inchikey": "QJHKDRUGSBAYHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2OS/c1-14(2)12(17)15-13(18-14)16-9-5-7-10-6-3-4-8-11(10)16/h3-4,6,8H,5,7,9H2,1-2H3", "smiles": "CC1(C)SC(=NC1=O)N2CCCc3ccccc23"}, {"compound_id": 3234989, "pref_name": "METHYL 2-(3-NITROBENZYLIDENE)ACETOACETATE", "inchikey": "LYUBYLJQOZIBQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO5/c1-8(14)11(12(15)18-2)7-9-4-3-5-10(6-9)13(16)17/h3-7H,1-2H3", "smiles": "COC(=O)C(=Cc1cccc(c1)[N+]([O-])=O)C(C)=O"}, {"compound_id": 3438782, "pref_name": "DIMETHYL 2,6-DIMETHYL-4-[3-(2-OXO-2-PYRROLIDIN-1-YLETHOXY)PHENYL]-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "UKMGSDPJTKKYJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O6/c1-14-19(22(27)29-3)21(20(15(2)24-14)23(28)30-4)16-8-7-9-17(12-16)31-13-18(26)25-10-5-6-11-25/h7-9,12,21,24H,5-6,10-11,13H2,1-4H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2cccc(OCC(=O)N3CCCC3)c2)C(=O)OC)C"}, {"compound_id": 3439330, "pref_name": "(3-(1H-BENZO[D]IMIDAZOL-2-YL)-5-(3-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "FTORTRMCHPBFAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N5O2/c28-16-5-3-4-15(12-16)20-13-19(21-24-17-6-1-2-7-18(17)25-21)26-27(20)22(29)14-8-10-23-11-9-14/h1-12,20,28H,13H2,(H,24,25)", "smiles": "Oc1cccc(c1)C2CC(=NN2C(=O)c3ccncc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3247100, "pref_name": "3-NITRO-P-TOLUALDEHYDE", "inchikey": "KHWGAWBXQOKXIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-5H,1H3", "smiles": "Cc1c(cc(C=O)cc1)[N+](=O)[O-]"}, {"compound_id": 3223807, "pref_name": "N-[2-HYDROXY-3-[(2-METHYL-1-OXOALLYL)OXY]PROPYL]-N-(4-METHYLPHENYL)GLYCINE", "inchikey": "WAEYWEAANZCBNC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H21NO5/c1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13/h4-7,14,18H,1,8-10H2,2-3H3,(H,19,20)", "smiles": "O=C(OCC(O)CN(C1=CC=C(C=C1)C)CC(=O)O)C(=C)C"}, {"compound_id": 3203342, "pref_name": "4-(2-METHYLBUTAN-2-YL)PHENOL", "inchikey": "NRZWYNLTFLDQQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3", "smiles": "CCC(C)(C)c1ccc(O)cc1"}, {"compound_id": 3215102, "pref_name": "1-NITROPYRENE", "inchikey": "ALRLPDGCPYIVHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H", "smiles": "[O-][N+](=O)c4ccc2ccc1cccc3c1c2c4cc3"}, {"compound_id": 3431921, "pref_name": "SID22410238 ", "inchikey": "WIBHRRILWAKQSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO3/c1-18(2)12-9-7-11(8-10-12)17(21)15(19)13-5-3-4-6-14(13)16(17)20/h3-10,21H,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2(O)C(=O)c3ccccc3C2=O"}, {"compound_id": 3222027, "pref_name": "METHYL 2-ISOTHIOCYANATOBENZOATE", "inchikey": "UNXVHBOJSCWVCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3", "smiles": "COC(=O)c1ccccc1N=C=S"}, {"compound_id": 3251181, "pref_name": "2-BROMO-4,6-DIFLUOROANILINE", "inchikey": "WUJKFVGKLTWVSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrF2N/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2", "smiles": "c1c(cc(c(c1F)N)Br)F"}, {"compound_id": 3259428, "pref_name": "SUFOTIDINE", "inchikey": "JEYKZWRXDALMNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31N5O3S/c1-24-20(22-19(23-24)16-29(2,26)27)21-10-7-13-28-18-9-6-8-17(14-18)15-25-11-4-3-5-12-25/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,21,22,23)", "smiles": "Cn1nc(C[S](C)(=O)=O)nc1NCCCOc2cccc(CN3CCCCC3)c2"}, {"compound_id": 3227257, "pref_name": "DIMETHYL (2-HYDROXYETHYL)PHOSPHONATE", "inchikey": "TZPPDWDHNIMTDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11O4P/c1-7-9(6,8-2)4-3-5/h5H,3-4H2,1-2H3", "smiles": "COP(=O)(CCO)OC"}, {"compound_id": 3436601, "pref_name": "N-(6-CHLOROBENZOTHIAZOL-2-YL)-2-(4-FLUOROPHENYLAMINO)ACETAMIDE", "inchikey": "LCIKUTZTIYJOAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClFN3OS/c16-9-1-6-12-13(7-9)22-15(19-12)20-14(21)8-18-11-4-2-10(17)3-5-11/h1-7,18H,8H2,(H,19,20,21)", "smiles": "Fc1ccc(NCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1"}, {"compound_id": 3458116, "pref_name": "4-[3-(2-CHLORO-BENZOYL)-2,4-DIOXO-THIAZOLIDIN-5-YLIDENEMETHYL]-N-(4-PHENYL-THIAZOL-2-YL)-BENZENESULFONAMIDE", "inchikey": "ZQZYDYCCFUTLJB-HMAPJEAMSA-N", "inchi": "InChI=1S/C26H16ClN3O5S3/c27-20-9-5-4-8-19(20)23(31)30-24(32)22(37-26(30)33)14-16-10-12-18(13-11-16)38(34,35)29-25-28-21(15-36-25)17-6-2-1-3-7-17/h1-15H,(H,28,29)/b22-14-", "smiles": "Clc1ccccc1C(=O)N2C(=O)S\\C(=C/c3ccc(cc3)S(=O)(=O)Nc4nc(cs4)c5ccccc5)\\C2=O"}, {"compound_id": 3260169, "pref_name": "3-METHYLANILINE", "inchikey": "JJYPMNFTHPTTDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3", "smiles": "Cc1cccc(N)c1"}, {"compound_id": 3204530, "pref_name": "CHOLEST-5-EN-3\u00df-YL ISOBUTYRATE", "inchikey": "PUUPGXQPWDWTPH-GTPODGLVSA-N", "inchi": "InChI=1/C31H52O2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(32)21(3)4)15-17-30(23,6)28(25)16-18-31(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C(C)C"}, {"compound_id": 3244565, "pref_name": "N-BUTYRYLALANINE", "inchikey": "DTIMTCJMOWXMGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO3/c1-3-4-6(9)8-5(2)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)", "smiles": "CCCC(=O)NC(C)C(O)=O"}, {"compound_id": 3458974, "pref_name": "1'-[1'-CHLORO-6H, 7H-INDOLO[2,3-C]ISOQUINOLIN-5-ONE-6-YL]FORMYL-3'-METHYLPYRAZOLE-5'-ONE", "inchikey": "BADUGKKULWWSLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClN4O3/c1-10-8-16(26)25(23-10)20(28)24-18-17(12-4-2-3-5-13(12)19(24)27)14-9-11(21)6-7-15(14)22-18/h2-7,9,22H,8H2,1H3", "smiles": "CC1=NN(C(=O)N2C(=O)c3ccccc3c4c2[nH]c5ccc(Cl)cc45)C(=O)C1"}, {"compound_id": 3123003, "pref_name": "TAK-020", "inchikey": "HIMUHMBGRATXMK-LBPRGKRZSA-N", "inchi": "InChI=1S/C18H17N5O3/c1-2-15(24)23-8-7-12(10-23)26-17-13-6-4-3-5-11(13)9-14(19-17)16-20-18(25)22-21-16/h2-6,9,12H,1,7-8,10H2,(H2,20,21,22,25)/t12-/m0/s1", "smiles": "C=CC(=O)N1CC[C@H](Oc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1"}, {"compound_id": 3204830, "pref_name": "SODIUM 2,3-DIHYDRO-A-[[4-[[(6-METHOXYPYRIDAZIN-3-YL)AMINO]SULPHONYL]PHENYL]AMINO]-1,5-DIMETHYL-3-OXO-2-PHENYL-1H-PYRAZOLE-4-METHANESULPHONATE", "inchikey": "IHRPVXYWQIAWSC-UHFFFAOYSA-M", "inchi": "InChI=1/C23H24N6O7S2.Na/c1-15-21(23(30)29(28(15)2)17-7-5-4-6-8-17)22(38(33,34)35)24-16-9-11-18(12-10-16)37(31,32)27-19-13-14-20(36-3)26-25-19;/h4-14,22,24H,1-3H3,(H,25,27)(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].O=C1C(=C(N(N1C=2C=CC=CC2)C)C)C(NC3=CC=C(C=C3)S(=O)(=O)NC4=NN=C(OC)C=C4)S(=O)(=O)[O-]"}, {"compound_id": 3447668, "pref_name": "3-(4-CHLOROPHENYL)-5-CYCLOHEXYLIDENEOXAZOLIDINE-2,4-DIONE", "inchikey": "JYUUQGYGAIESRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNO3/c16-11-6-8-12(9-7-11)17-14(18)13(20-15(17)19)10-4-2-1-3-5-10/h6-9H,1-5H2", "smiles": "Clc1ccc(cc1)N2C(=O)OC(=C3CCCCC3)C2=O"}, {"compound_id": 3460743, "pref_name": "N-[3-CHLORO-2-(4-METHOXYPHENYL)-4-OXOAZETIDIN-1-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "XZTJIWVMNJOROG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O5S2/c1-29-12-9-7-11(8-10-12)17-16(21)20(26)24(17)22-18(25)15-13-5-3-4-6-14(13)30-19(15)23-31(2,27)28/h7-10,16-17,23H,3-6H2,1-2H3,(H,22,25)", "smiles": "COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3c4CCCCc4sc3NS(=O)(=O)C"}, {"compound_id": 3460220, "pref_name": "2-(2,3-DIMETHYLPHENYLAMINO)-N'-((Z)-3,7-DIMETHYLOCTA-2,6-DIENYLIDENE)BENZOHYDRAZIDE", "inchikey": "GACXMERGZOJJQC-FAWKIMKJSA-N", "inchi": "InChI=1S/C25H31N3O/c1-18(2)10-8-11-19(3)16-17-26-28-25(29)22-13-6-7-14-24(22)27-23-15-9-12-20(4)21(23)5/h6-7,9-10,12-17,27H,8,11H2,1-5H3,(H,28,29)/b19-16-,26-17-", "smiles": "CC(=CCC\\C(=C/C=N\\NC(=O)c1ccccc1Nc2cccc(C)c2C)\\C)C"}, {"compound_id": 3459930, "pref_name": "1-[2-(10BETA-DIHYDROARTEMISININOXY)ETHYL]-3-PHENYLUREA", "inchikey": "TWKXCDKUWPIBTI-DUAKQDELSA-N", "inchi": "InChI=1S/C24H34N2O6/c1-15-9-10-19-16(2)20(28-14-13-25-22(27)26-17-7-5-4-6-8-17)29-21-24(19)18(15)11-12-23(3,30-21)31-32-24/h4-8,15-16,18-21H,9-14H2,1-3H3,(H2,25,26,27)/t15-,16-,18+,19+,20+,21-,23-,24-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCNC(=O)Nc3ccccc3)O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5"}, {"compound_id": 3258202, "pref_name": "N,N-DIMETHYL-1-OCTADECANAMINE", "inchikey": "NAPSCFZYZVSQHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h4-20H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCN(C)C"}, {"compound_id": 3231262, "pref_name": "HALOMETASONE", "inchikey": "GGXMRPUKBWXVHE-GLJAMHGDSA-N", "inchi": "InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11?,12+,15+,17+,19+,20+,21+,22+/m1/s1", "smiles": "C[C@@H]1CC2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO"}, {"compound_id": 3262089, "pref_name": "23,25-DIHYDROXYVITAMIN D3", "inchikey": "JVBPQHSRTHJMLM-ZJSZDYAZSA-N", "inchi": "InChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23?,24-,25+,27-/m1/s1", "smiles": "C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C3C[C@H](O)CCC3=C"}, {"compound_id": 3261303, "pref_name": "N-(6-AMINOHEXYL)-4-HYDROXYBUTYRAMIDE", "inchikey": "JILGZWHZTWYFEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N2O2/c11-7-3-1-2-4-8-12-10(14)6-5-9-13/h13H,1-9,11H2,(H,12,14)", "smiles": "NCCCCCCNC(=O)CCCO"}, {"compound_id": 3257657, "pref_name": "HEPTYL 2-CYANOACRYLATE", "inchikey": "WVXQYJXDTJWWEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-3-4-5-6-7-8-14-11(13)10(2)9-12/h2-8H2,1H3", "smiles": "CCCCCCCOC(=O)C(=C)C#N"}, {"compound_id": 3230313, "pref_name": "((PHENYLMETHOXY)METHOXY)METHANOL", "inchikey": "POVJSJMXWVTKRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c10-7-12-8-11-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2", "smiles": "OCOCOCc1ccccc1"}, {"compound_id": 3195583, "pref_name": "4-HYDROXY-DEXTROAMPHETAMINE", "inchikey": "GIKNHHRFLCDOEU-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m0/s1", "smiles": "C[C@H](N)Cc1ccc(O)cc1"}, {"compound_id": 3260703, "pref_name": "(S)-5,8-DIHYDROXY-2-(1-HYDROXY-4-METHYLPENT-3-ENYL)-1,4-NAPHTHOQUINONE", "inchikey": "NEZONWMXZKDMKF-JTQLQIEISA-N", "inchi": "InChI=1/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3", "smiles": "CC(=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C"}, {"compound_id": 3431801, "pref_name": "THERACYS", "inchikey": "GVGYEFKIHJTNQZ-RFQIPJPRSA-N", "inchi": "InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1", "smiles": "CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O"}, {"compound_id": 3220596, "pref_name": "DIPOTASSIUM 7-BROMO-N-(2-METHOXYPHENYL)-3-(SULPHONATOOXY)NAPHTHALENE-2-CARBOXAMIDATE", "inchikey": "CMCVVKFDSKVNOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrNO6S/c1-25-16-5-3-2-4-15(16)20-18(21)14-9-12-8-13(19)7-6-11(12)10-17(14)26-27(22,23)24/h2-10H,1H3,(H,20,21)(H,22,23,24)", "smiles": "[K+].[K+].COc1ccccc1[N-]C(=O)c2cc3cc(Br)ccc3cc2O[S]([O-])(=O)=O"}, {"compound_id": 3454272, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(3-METHOXYBENZOYL)BENZOHYDRAZIDE", "inchikey": "QBTZIYVDZIURSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O3/c1-19(2,3)22(18(24)15-10-5-6-11-16(15)20)21-17(23)13-8-7-9-14(12-13)25-4/h5-12H,1-4H3,(H,21,23)", "smiles": "COc1cccc(c1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C"}, {"compound_id": 3452410, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIBENZYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "XJGWADQSTGWSKW-PZHOLMOWSA-N", "inchi": "InChI=1S/C33H40N2O2/c1-32-18-16-28-26(20-34-30-19-25(36)15-17-33(28,30)2)27(32)13-14-29(32)31(37)35(21-23-9-5-3-6-10-23)22-24-11-7-4-8-12-24/h3-12,19,26-29,34H,13-18,20-22H2,1-2H3/t26-,27-,28-,29+,32-,33+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)N(Cc5ccccc5)Cc6ccccc6"}, {"compound_id": 3439580, "pref_name": "1-(4-FLUOROPHENYL)-4-[3-(4-NITROPHENYL)-1-PHENYL-1HPYRAZOL-4-YL]-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "LAHQEDPXUPQKMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H23FN4O4/c31-20-11-15-22(16-12-20)34-26-7-4-8-27(36)29(26)24(17-28(34)37)25-18-33(21-5-2-1-3-6-21)32-30(25)19-9-13-23(14-10-19)35(38)39/h1-3,5-6,9-16,18,24H,4,7-8,17H2", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nn(cc2C3CC(=O)N(C4=C3C(=O)CCC4)c5ccc(F)cc5)c6ccccc6"}, {"compound_id": 3445984, "pref_name": "2-(NAPHTHALEN-1-YLOXY)-N'-(3,4,5-TRIMETHOXYBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "ZAYLBRVFXSZOJI-YDZHTSKRSA-N", "inchi": "InChI=1S/C22H22N2O5/c1-26-19-11-15(12-20(27-2)22(19)28-3)13-23-24-21(25)14-29-18-10-6-8-16-7-4-5-9-17(16)18/h4-13H,14H2,1-3H3,(H,24,25)/b23-13+", "smiles": "COc1cc(\\C=N\\NC(=O)COc2cccc3ccccc23)cc(OC)c1OC"}, {"compound_id": 3210242, "pref_name": "1,1'-ISOPROPYLIDENEBIS[4-(VINYLOXY)BENZENE]", "inchikey": "YOTSWLOWHSUGIM-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20O2/c1-5-20-17-11-7-15(8-12-17)19(3,4)16-9-13-18(14-10-16)21-6-2/h5-14H,1-2H2,3-4H3", "smiles": "O(C=C)C1=CC=C(C=C1)C(C2=CC=C(OC=C)C=C2)(C)C"}, {"compound_id": 3200454, "pref_name": "1,2-DICHLOROETHANE", "inchikey": "WSLDOOZREJYCGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2", "smiles": "ClCCCl"}, {"compound_id": 3438498, "pref_name": "(2S,3R)-N,2-DIHYDROXY-3-((S)-2-(PIPERIDINE-1-CARBONYL)PYRROLIDINE-1-CARBONYL)HEPTANAMIDE", "inchikey": "SWGNLZZWRNXEQF-ILXRZTDVSA-N", "inchi": "InChI=1S/C18H31N3O5/c1-2-3-8-13(15(22)16(23)19-26)17(24)21-12-7-9-14(21)18(25)20-10-5-4-6-11-20/h13-15,22,26H,2-12H2,1H3,(H,19,23)/t13-,14+,15+/m1/s1", "smiles": "CCCC[C@H]([C@H](O)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)N2CCCCC2"}, {"compound_id": 3246669, "pref_name": "4-(1-PYRROLIDINYL)BENZALDEHYDE", "inchikey": "DATXHLPRESKQJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h3-6,9H,1-2,7-8H2", "smiles": "O=Cc1ccc(cc1)N1CCCC1"}, {"compound_id": 3221205, "pref_name": "N,N-DIMETHYLPYRIDIN-1-AMINE", "inchikey": "OKDQKPLMQBXTNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2/c1-8(2)9-6-4-3-5-7-9/h3-6H,7H2,1-2H3", "smiles": "CN(C)N1CC=CC=C1"}, {"compound_id": 3460324, "pref_name": "1-(3-CHLORO-2-(4-METHOXYPHENYL)-4-OXOAZETIDIN-1-YL)-3-(2-OXO-2-(10H-PHENOTHIAZIN-10-YL)ETHYL)UREA", "inchikey": "PRFDZUYKDHMEGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21ClN4O4S/c1-34-16-12-10-15(11-13-16)23-22(26)24(32)30(23)28-25(33)27-14-21(31)29-17-6-2-4-8-19(17)35-20-9-5-3-7-18(20)29/h2-13,22-23H,14H2,1H3,(H2,27,28,33)", "smiles": "COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35"}, {"compound_id": 3257360, "pref_name": "POLY(THIOBISMETHYL TIN SULPHIDE)", "inchikey": "PAPCBRSMCZCUGF-UHFFFAOYSA-N", "inchi": "InChI=1S/2CH3.3S.2Sn/h2*1H3;;;;;", "smiles": "C[Sn](=S)S[Sn](C)=S"}, {"compound_id": 3449923, "pref_name": "4-(ISOPROPYL(METHYL)CARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "RBTOBIIBIDAPMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3O4S/c1-7(2)13(4)10(14)8-6-12(3)11-9(8)17-18(5,15)16/h6-7H,1-5H3", "smiles": "CC(C)N(C)C(=O)c1cn(C)nc1OS(=O)(=O)C"}, {"compound_id": 3246803, "pref_name": "VINYL HEXANOATE", "inchikey": "LZWYWAIOTBEZFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h4H,2-3,5-7H2,1H3", "smiles": "CCCCCC(=O)OC=C"}, {"compound_id": 3242574, "pref_name": "5,6-DIAMINOPYRIMIDINE-4-THIOL", "inchikey": "LFJKVEOWXYKQGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)", "smiles": "Nc1c(N)c(=S)nc[nH]1"}, {"compound_id": 3437771, "pref_name": "2-(2-NITROPHENYLIMINO)-5-(2-CHLOROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "MQVZSRVOIJUUCY-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H10ClN3O3S/c17-11-6-2-1-5-10(11)9-14-15(21)19-16(24-14)18-12-7-3-4-8-13(12)20(22)23/h1-9H,(H,18,19,21)/b14-9-", "smiles": "[O-][N+](=O)c1ccccc1\\N=C\\2/NC(=O)\\C(=C\\c3ccccc3Cl)\\S2"}, {"compound_id": 3431201, "pref_name": "BRUCEINE D", "inchikey": "JBDMZGKDLMGOFR-DFEKUIMESA-N", "inchi": "InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18-,19+,20+/m0/s1", "smiles": "CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)[C@H](O)[C@@]4(O)[C@@]5(C)OC[C@]34[C@@H]2[C@@H](O)[C@@H]5O"}, {"compound_id": 3210233, "pref_name": "1,3-DIPHENYL-1,3-PROPANEDIONE", "inchikey": "NZZIMKJIVMHWJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2", "smiles": "O=C(CC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3230794, "pref_name": "UNII-46819KS62C", "inchikey": "FKTUXVQEOXYNMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2N2S2/c3-1-4-2(5)6/h(H2,4,5,6)", "smiles": "SC(=S)NC#N"}, {"compound_id": 2128563, "pref_name": "TROSPIUM", "inchikey": "OYYDSUSKLWTMMQ-JKHIJQBDSA-N", "inchi": "InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23+", "smiles": "O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3197445, "pref_name": "7,12-DIHYDROXY-3-OXOCHOLANIC ACID", "inchikey": "OEKUSRBIIZNLHZ-YXRVOZSUSA-N", "inchi": "InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16+,17+,18+,19-,20+,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3439453, "pref_name": "6,8-DIBROMO-2-(4-HYDROXYPHENYL)-2,3-DIHYDROQUINOLIN-4(1H)-ONE", "inchikey": "XPTLQHDXKGLQDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Br2NO2/c16-9-5-11-14(20)7-13(18-15(11)12(17)6-9)8-1-3-10(19)4-2-8/h1-6,13,18-19H,7H2", "smiles": "Oc1ccc(cc1)C2CC(=O)c3cc(Br)cc(Br)c3N2"}, {"compound_id": 3237448, "pref_name": "ETHANONE, 1-(4,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-4-EN-3-YL)-", "inchikey": "DXLORVVCLBWYCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h5,9-11H,6H2,1-4H3", "smiles": "CC(=O)C1CC2C(C=C1C)C2(C)C"}, {"compound_id": 3431832, "pref_name": "COENZYME Q2", "inchikey": "SQQWBSBBCSFQGC-JLHYYAGUSA-N", "inchi": "InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+", "smiles": "COC1=C(OC)C(=O)C(=C(C)C1=O)C\\C=C(/C)\\CCC=C(C)C"}, {"compound_id": 3249816, "pref_name": "2-PROPENOIC ACID, ETHYL ESTER, POLYMER WITH2-PROPENENITRILE", "inchikey": "FOORLMPKLAVLTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Cl2N3O3/c13-4-6-16(7-5-14)9-15-12(18)10-2-1-3-11(8-10)17(19)20/h1-3,8H,4-7,9H2,(H,15,18)", "smiles": "OC(=NCN(CCCl)CCCl)C1=CC(=CC=C1)N(=O)=O"}, {"compound_id": 3449982, "pref_name": "4-(4-TERT-BUTYLPHENOXY)-N-((4,5-DIMETHOXY-2-METHYL-3,6-DIOXOCYCLOHEXA-1,4-DIENYL)METHYL)-N-METHYLBENZAMIDE", "inchikey": "ZFOIEBGTJPYBHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31NO6/c1-17-22(24(31)26(34-7)25(33-6)23(17)30)16-29(5)27(32)18-8-12-20(13-9-18)35-21-14-10-19(11-15-21)28(2,3)4/h8-15H,16H2,1-7H3", "smiles": "COC1=C(OC)C(=O)C(=C(C)C1=O)CN(C)C(=O)c2ccc(Oc3ccc(cc3)C(C)(C)C)cc2"}, {"compound_id": 3437478, "pref_name": "4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "NHMNGSPWGRVAFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20F3N9O/c1-35-8-10-36(11-9-35)22-32-21(31-16-7-6-15(13-28)18(12-16)24(25,26)27)33-23(34-22)37-20-17-4-2-3-5-19(17)29-14-30-20/h2-7,12,14H,8-11H2,1H3,(H,31,32,33,34)", "smiles": "CN1CCN(CC1)c2nc(Nc3ccc(C#N)c(c3)C(F)(F)F)nc(Oc4ncnc5ccccc45)n2"}, {"compound_id": 3193105, "pref_name": "2,5,5-TRIMETHYL-2-PHENYL-1,3-DIOXANE", "inchikey": "AALXTPRRKXUUOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-12(2)9-14-13(3,15-10-12)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3", "smiles": "CC1(C)COC(C)(OC1)c2ccccc2"}, {"compound_id": 3433357, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-6-(BUTAN-2-YL)-24'-HYDROXY-21'-(METHOXYIMINO)-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL (2Z)-2-(METHOXYIMINO)-2-PHENYLACETATE", "inchikey": "WALZOPUDQZUVIB-KKGHIEHVSA-N", "inchi": "InChI=1S/C44H58N2O10/c1-9-26(2)39-29(5)20-21-43(56-39)24-34-23-33(55-43)19-18-28(4)38(54-42(48)37(46-51-8)31-15-11-10-12-16-31)27(3)14-13-17-32-25-52-40-36(45-50-7)30(6)22-35(41(47)53-34)44(32,40)49/h10-18,22,26-27,29,33-35,38-40,49H,9,19-21,23-25H2,1-8H3/b14-13+,28-18+,32-17+,45-36+,46-37-/t26?,27-,29-,33+,34-,35-,38-,39+,40+,43+,44+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)\\C(=N/OC)\\c4ccccc4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6\\C(=N\\OC)\\C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3194974, "pref_name": "N-BENZOYL-5'-O-(P,P'-DIMETHOXYTRITYL)-2'-DEOXYCYTIDINE", "inchikey": "MYSNCIZBPUPZMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H35N3O7/c1-44-29-17-13-27(14-18-29)37(26-11-7-4-8-12-26,28-15-19-30(45-2)20-16-28)46-24-32-31(41)23-34(47-32)40-22-21-33(39-36(40)43)38-35(42)25-9-5-3-6-10-25/h3-22,31-32,34,41H,23-24H2,1-2H3,(H,38,39,42,43)", "smiles": "COc1ccc(cc1)C(OCC2OC(CC2O)N3C=CC(=NC3=O)NC(=O)c4ccccc4)(c5ccccc5)c6ccc(OC)cc6"}, {"compound_id": 3235037, "pref_name": "PIPERIDINE-3-CARBOXAMIDE", "inchikey": "BVOCPVIXARZNQN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)", "smiles": "O=C(N)C1CNCCC1"}, {"compound_id": 3218897, "pref_name": "4,4-BIS(4-HYDROXYPHENYL)VALERIC ACID", "inchikey": "VKOUCJUTMGHNOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)", "smiles": "CC(CCC(O)=O)(c1ccc(O)cc1)c2ccc(O)cc2"}, {"compound_id": 3247529, "pref_name": "N-{3-[5-BROMO-1-(2,6-DICHLOROBENZOYL)-1H-PYRROLO[2,3-B]PYRIDINE-3-CARBONYL]-2,4-DIFLUOROPHENYL}PROPANE-1-SULFONAMIDE", "inchikey": "UNMVKSILGFGKIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16BrCl2F2N3O4S/c1-2-8-37(35,36)31-18-7-6-17(28)20(21(18)29)22(33)14-11-32(23-13(14)9-12(25)10-30-23)24(34)19-15(26)4-3-5-16(19)27/h3-7,9-11,31H,2,8H2,1H3", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1F"}, {"compound_id": 3457997, "pref_name": "4-METHYL-2'-HYDROXY-4',6'-DIISOPRENYLOXYCHALCONE", "inchikey": "ZSMACQGDOBWESH-ZHACJKMWSA-N", "inchi": "InChI=1S/C25H28O4/c1-17(2)12-13-28-24-15-21(29-16-18(3)4)14-23(27)25(24)22(26)11-10-20-8-6-19(5)7-9-20/h6-12,14-16,27H,13H2,1-5H3/b11-10+", "smiles": "CC(=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)\\C=C\\c2ccc(C)cc2)C"}, {"compound_id": 3253503, "pref_name": "TAMOXIFEN 4-O-GLUCURONIDE", "inchikey": "SSRNQFUJUAOPJD-OFKVRPASSA-N", "inchi": "InChI=1S/C32H37NO8/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(15-11-21)39-19-18-33(2)3)22-12-16-24(17-13-22)40-32-29(36)27(34)28(35)30(41-32)31(37)38/h5-17,27-30,32,34-36H,4,18-19H2,1-3H3,(H,37,38)/b26-25+/t27-,28-,29+,30-,32+/m0/s1", "smiles": "CC/C(=C(/c1ccc(cc1)OCCN(C)C)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)/c1ccccc1"}, {"compound_id": 3195027, "pref_name": "2,3-XYLYLOXYACETIC ACID", "inchikey": "AVDBMBYECMTQJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7-4-3-5-9(8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)", "smiles": "Cc1cccc(OCC(=O)O)c1C"}, {"compound_id": 3239501, "pref_name": "TRANS-2-(IODOMETHYL)-1,3-DIOXOLANE-4-METHANOL", "inchikey": "NEIPZWZQHXCYDV-WHFBIAKZSA-N", "inchi": "InChI=1/C5H9IO3/c6-1-5-8-3-4(2-7)9-5/h4-5,7H,1-3H2", "smiles": "OC[C@H]1CO[C@H](CI)O1"}, {"compound_id": 3444683, "pref_name": "4-CHLORO-3-(4-HYDROPHTHALOYLOXY-2-BUTYNYLTHIO)QUINOLINE", "inchikey": "HBTKZTSMTKCNQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14ClNO4S/c22-19-16-5-1-2-6-17(16)23-13-18(19)28-12-4-3-11-27-21(26)15-9-7-14(8-10-15)20(24)25/h1-2,5-10,13H,11-12H2,(H,24,25)", "smiles": "OC(=O)c1ccc(cc1)C(=O)OCC#CCSc2cnc3ccccc3c2Cl"}, {"compound_id": 3248354, "pref_name": "2,4(1H,3H)-QUINAZOLINEDIONE", "inchikey": "SDQJTWBNWQABLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)", "smiles": "O=c1[nH]c2ccccc2c(=O)[nH]1"}, {"compound_id": 2126888, "pref_name": "GS-9901", "inchikey": "XDSXYMOZKDUASY-INIZCTEOSA-N", "inchi": "InChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1", "smiles": "N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1)C1CC1"}, {"compound_id": 3459164, "pref_name": "ETHYL 6-CHLOROBENZO[D]THIAZOL-2-YLCARBAMATE", "inchikey": "GMSLTXIVBFBHHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN2O2S/c1-2-15-10(14)13-9-12-7-4-3-6(11)5-8(7)16-9/h3-5H,2H2,1H3,(H,12,13,14)", "smiles": "CCOC(=O)Nc1nc2ccc(Cl)cc2s1"}, {"compound_id": 3430176, "pref_name": "2-(2-(4-CHLOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "VXRCTQRKWRCSTH-ZBJSNUHESA-N", "inchi": "InChI=1S/C19H18ClN3O2S/c1-23-16(11-18(24)21-14-7-9-17(25-2)10-8-14)12-26-19(23)22-15-5-3-13(20)4-6-15/h3-10,12H,11H2,1-2H3,(H,21,24)/b22-19+", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N\\c3ccc(Cl)cc3)\\N2C)cc1"}, {"compound_id": 3442919, "pref_name": "NAPHTHALEN-1-YLMETHYLENE-PYRIDIN-2-YL-AMINE", "inchikey": "JEBLICWKUVVVJC-LDADJPATSA-N", "inchi": "InChI=1S/C16H12N2/c1-2-9-15-13(6-1)7-5-8-14(15)12-18-16-10-3-4-11-17-16/h1-12H/b18-12+", "smiles": "C(=N\\c1ccccn1)/c2cccc3ccccc23"}, {"compound_id": 3214532, "pref_name": "3,4,5-TRIMETHOXYPHENYL ISOTHIOCYANATE", "inchikey": "AFWKAIYTSPWWCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3S/c1-12-8-4-7(11-6-15)5-9(13-2)10(8)14-3/h4-5H,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)N=C=S"}, {"compound_id": 3249956, "pref_name": "SALINAZID", "inchikey": "VBIZUNYMJSPHBH-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18)/b15-9+", "smiles": "OC1=C(C=NNC(=O)C2=CC=NC=C2)C=CC=C1"}, {"compound_id": 3437384, "pref_name": "2-(3-(BENZO[D][1,3]DIOXOL-5-YLMETHYLENE)-6-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "FJHCEZVNUVMQDY-VGOFMYFVSA-N", "inchi": "InChI=1S/C20H17NO5/c1-12-2-4-16-15(6-12)20(24)14(9-21(16)10-19(22)23)7-13-3-5-17-18(8-13)26-11-25-17/h2-8H,9-11H2,1H3,(H,22,23)/b14-7+", "smiles": "Cc1ccc2N(CC(=O)O)C\\C(=C/c3ccc4OCOc4c3)\\C(=O)c2c1"}, {"compound_id": 3260487, "pref_name": "SULFURIC ACID", "inchikey": "QAOWNCQODCNURD-UHFFFAOYSA-N", "inchi": "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)", "smiles": "OS(O)(=O)=O"}, {"compound_id": 3201363, "pref_name": "METHYL 1-METHYL-5-OXOPYRROLIDINE-2-ACETATE", "inchikey": "RAPGWBWOZSWEHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO3/c1-9-6(3-4-7(9)10)5-8(11)12-2/h6H,3-5H2,1-2H3", "smiles": "O=C(OC)CC1N(C(=O)CC1)C"}, {"compound_id": 3220315, "pref_name": "4-CHLORO-2,6-DINITROANILINE", "inchikey": "CLMQUEQFVUMDPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2", "smiles": "Nc1c(cc(Cl)cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3229261, "pref_name": "(1S)-2-CHLORO-1-METHYL-2-OXOETHYL ACETATE", "inchikey": "ALHZEIINTQJLOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO3/c1-3(5(6)8)9-4(2)7/h3H,1-2H3", "smiles": "CC(OC(C)=O)C(Cl)=O"}, {"compound_id": 3251561, "pref_name": "PENTIZIDONE", "inchikey": "RUIJHKSOPVKBRJ-WVXOVRIESA-N", "inchi": "InChI=1S/C8H12N2O3/c1-5(3-6(2)11)9-7-4-13-10-8(7)12/h7H,3-4H2,1-2H3,(H,10,12)/b9-5-/t7-/m1/s1", "smiles": "CC(=O)C=C(/C)N[C@@H]1CONC1=O;[Na+].CC(=O)C=C(/C)N[C@@H]1CO[N-]C1=O"}, {"compound_id": 3241162, "pref_name": "4-CHLOROBENZOYL CHLORIDE", "inchikey": "RKIDDEGICSMIJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H", "smiles": "ClC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3239223, "pref_name": "PROSULTIAMINE", "inchikey": "UDCIYVVYDCXLSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)/b14-11-", "smiles": "CCCSS/C(=C(/C)N(Cc1cnc(C)nc1N)C=O)/CCO"}, {"compound_id": 3254093, "pref_name": "N-(2-PHENOXYPHENYL)METHANESULPHONAMIDE", "inchikey": "WSFHNGGYRUTXFN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13NO3S/c1-18(15,16)14-12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-10,14H,1H3", "smiles": "O=S(=O)(NC=1C=CC=CC1OC=2C=CC=CC2)C"}, {"compound_id": 2320777, "pref_name": "OZANIMOD HYDROCHLORIDE", "inchikey": "HAOOCAKHSFYDBU-BDQAORGHSA-N", "inchi": "InChI=1S/C23H24N4O3.ClH/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28;/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3;1H/t20-;/m0./s1", "smiles": "CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N.Cl"}, {"compound_id": 3457766, "pref_name": "5,6-DIFLUORO-1'-(PYRIDIN-2-YLMETHYL)-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-ONE", "inchikey": "MYQDQFCMCMXVDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14F2N2O2/c22-16-9-15-19(10-17(16)23)27-12-21(15)14-6-1-2-7-18(14)25(20(21)26)11-13-5-3-4-8-24-13/h1-10H,11-12H2", "smiles": "Fc1cc2OCC3(C(=O)N(Cc4ccccn4)c5ccccc35)c2cc1F"}, {"compound_id": 3451744, "pref_name": "N,4-BIS(2-CHLOROPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "AOLCQXFHPCRAFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N3OS/c1-10-15(17(24)22-14-9-5-4-8-13(14)20)16(23-18(25)21-10)11-6-2-3-7-12(11)19/h2-9,16H,1H3,(H,22,24)(H2,21,23,25)", "smiles": "CC1=C(C(NC(=S)N1)c2ccccc2Cl)C(=O)Nc3ccccc3Cl"}, {"compound_id": 3438554, "pref_name": "(E)-3-(3-BROMO-2-HYDROXYL-4,6-DIMETHOXYPHENYL)-3-(3-(TRIFLUOROMETHYL)PHENYL)PROP-2-EN-1-ONE", "inchikey": "HJMZJFDBUUTYHU-BQYQJAHWSA-N", "inchi": "InChI=1S/C18H14BrF3O4/c1-25-13-9-14(26-2)16(19)17(24)15(13)12(23)8-7-10-5-3-4-6-11(10)18(20,21)22/h3-9,24H,1-2H3/b8-7+", "smiles": "COc1cc(OC)c(C(=O)\\C=C\\c2ccccc2C(F)(F)F)c(O)c1Br"}, {"compound_id": 3219549, "pref_name": "4-THIAZOLEACETIC ACID, 2,3-DIHYDRO-2-THIOXO-", "inchikey": "VKONPNAILGGMSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO2S2/c7-4(8)1-3-2-10-5(9)6-3/h2H,1H2,(H,6,9)(H,7,8)", "smiles": "OC(=O)Cc1csc(=S)[nH]1"}, {"compound_id": 3453806, "pref_name": "N'-ETHOXY-N-(3,4,5-TRICHLOROPHENYL)FORMIMIDAMIDE", "inchikey": "IVHKFKWFOPGACD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl3N2O/c1-2-15-14-5-13-6-3-7(10)9(12)8(11)4-6/h3-5H,2H2,1H3,(H,13,14)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(Cl)c(Cl)c1"}, {"compound_id": 2324089, "pref_name": "RALMITARONT", "inchikey": "XHHXGKRFUPEPFM-OAHLLOKOSA-N", "inchi": "InChI=1S/C17H22N4O2/c1-3-14-11(2)16(21-20-14)17(22)19-13-6-4-12(5-7-13)15-10-18-8-9-23-15/h4-7,15,18H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)/t15-/m1/s1", "smiles": "CCc1[nH]nc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)c1C"}, {"compound_id": 3248624, "pref_name": "9-O-ACETYL-N-ACETYLNEURAMINIC ACID", "inchikey": "NYWZBRWKDRMPAS-GRRZBWEESA-N", "inchi": "InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O"}, {"compound_id": 3221311, "pref_name": "TRIDODECYLPHOSPHINE", "inchikey": "GRAKJTASWCEOQI-UHFFFAOYSA-N", "inchi": "InChI=1/C36H75P/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3", "smiles": "P(CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC"}, {"compound_id": 3235310, "pref_name": "NABUMETONE", "inchikey": "BLXXJMDCKKHMKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3", "smiles": "COc1ccc2cc(CCC(C)=O)ccc2c1"}, {"compound_id": 3428663, "pref_name": "1-(2-FLUOROPHENYL)-3-(3,5-DIMETHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "HTHTYBSSRYBPAE-BQYQJAHWSA-N", "inchi": "InChI=1S/C17H15FO3/c1-20-13-9-12(10-14(11-13)21-2)7-8-17(19)15-5-3-4-6-16(15)18/h3-11H,1-2H3/b8-7+", "smiles": "COc1cc(OC)cc(\\C=C\\C(=O)c2ccccc2F)c1"}, {"compound_id": 3245220, "pref_name": "LIREQUINIL", "inchikey": "CBSWRAUYCIIUEI-FQEVSTJZSA-N", "inchi": "InChI=1S/C26H25ClN2O3/c1-2-32-20-11-12-28(16-20)25(30)23-15-22(17-6-4-3-5-7-17)26(31)29-13-10-18-8-9-19(27)14-21(18)24(23)29/h3-9,14-15,20H,2,10-13,16H2,1H3/t20-/m0/s1", "smiles": "CCO[C@H]1CCN(C1)C(=O)C2=C3N(CCc4ccc(Cl)cc34)C(=O)C(=C2)c5ccccc5"}, {"compound_id": 3235705, "pref_name": "CISCONAZOLE", "inchikey": "INJPEINGXBVKEB-RTBURBONSA-N", "inchi": "InChI=1S/C19H15F3N2OS/c20-12-4-5-17-13(8-12)19(18(26-17)9-24-7-6-23-11-24)25-10-14-15(21)2-1-3-16(14)22/h1-8,11,18-19H,9-10H2/t18-,19-/m1/s1", "smiles": "Fc1ccc2S[C@H](Cn3ccnc3)[C@H](OCc4c(F)cccc4F)c2c1"}, {"compound_id": 3240844, "pref_name": "ENDO-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL SALICYLATE", "inchikey": "GAZVSNAEUUUDEK-FABXCBLPSA-N", "inchi": "InChI=1/C17H22O3/c1-16(2)11-8-9-17(16,3)14(10-11)20-15(19)12-6-4-5-7-13(12)18/h4-7,11,14,18H,8-10H2,1-3H3", "smiles": "O=C(OC1CC2CCC1(C)C2(C)C)C=3C=CC=CC3O"}, {"compound_id": 2123583, "pref_name": "DANAZOL", "inchikey": "POZRVZJJTULAOH-LHZXLZLDSA-N", "inchi": "InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3254362, "pref_name": "3-AMINO-1,2,4-BENZOTRIAZINE-1-OXIDE", "inchikey": "BBRWGJRKAHEZBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N4O/c8-7-9-5-3-1-2-4-6(5)11(12)10-7/h1-4H,(H2,8,9,10)", "smiles": "Nc1nc2ccccc2[n+]([O-])n1"}, {"compound_id": 3198055, "pref_name": "4-METHYL-1-PHENYLPENTAN-1-ONE", "inchikey": "WRJZDDJYWWJLIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-10(2)8-9-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(C)CCC(=O)c1ccccc1"}, {"compound_id": 3450333, "pref_name": "N-(2,4-DIHYDROXYTHIOBENZOYL)-9-FLUORENOHYDRAZONE", "inchikey": "IMDJWQSLQDUQAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O2S/c23-12-9-10-17(18(24)11-12)20(25)22-21-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-11,23-24H,(H,22,25)", "smiles": "Oc1ccc(C(=S)NN=C2c3ccccc3c4ccccc24)c(O)c1"}, {"compound_id": 3429195, "pref_name": "FENPYROXYMATE", "inchikey": "YYJNOYZRYGDPNH-MFKUBSTISA-N", "inchi": "InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+", "smiles": "Cc1nn(C)c(Oc2ccccc2)c1\\C=N\\OCc3ccc(cc3)C(=O)OC(C)(C)C"}, {"compound_id": 3243435, "pref_name": "SIDURON", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)", "smiles": "CC1CCCCC1NC(=O)Nc1ccccc1"}, {"compound_id": 3203268, "pref_name": "TETRASODIUM 3,3'-[CARBONYLBIS(IMINO-P-PHENYLENEAZO)]BIS[4-AMINO-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE]", "inchikey": "DBKQULPNJJEYMH-UHFFFAOYSA-J", "inchi": "InChI=1/C45H34N12O15S4.4Na/c46-37-35-23(21-33(75(67,68)69)41(43(35)58)56-50-27-7-3-1-4-8-27)19-31(73(61,62)63)39(37)54-52-29-15-11-25(12-16-29)48-45(60)49-26-13-17-30(18-14-26)53-55-40-32(74(64,65)66)20-24-22-34(76(70,71)72)42(44(59)36(24)38(40)47)57-51-28-9-5-2-6-10-28;;;;/h1-22,58-59H,46-47H2,(H2,48,49,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC=4C=CC=CC4)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1)NC5=CC=C(N=NC=6C(N)=C7C(C=C(C(N=NC=8C=CC=CC8)=C7O)S(=O)(=O)[O-])=CC6S(=O)(=O)[O-])C=C5"}, {"compound_id": 3234075, "pref_name": "P-CYMENE-2,3-DIOL", "inchikey": "LYUBXLHGANLIMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3", "smiles": "CC(C)c1ccc(C)c(c1O)O"}, {"compound_id": 3427441, "pref_name": "METHYL 5-(4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)PENTANOATE ", "inchikey": "BQUFIDVGYDHRKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N7O3/c1-3-4-11-23-29-33(17-8-7-12-24(34)36-2)26(35)32(23)18-19-13-15-20(16-14-19)21-9-5-6-10-22(21)25-27-30-31-28-25/h5-6,9-10,13-16H,3-4,7-8,11-12,17-18H2,1-2H3,(H,27,28,30,31)", "smiles": "CCCCC1=NN(CCCCC(=O)OC)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3460183, "pref_name": "1-(2-(4-(2-(4-FLUOROPHENYL)-4-PHENYL-1H-IMIDAZOL-5-YL)PHENOXY)ETHYL)PIPERIDINE", "inchikey": "FLRJDNNKJDNARH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28FN3O/c29-24-13-9-23(10-14-24)28-30-26(21-7-3-1-4-8-21)27(31-28)22-11-15-25(16-12-22)33-20-19-32-17-5-2-6-18-32/h1,3-4,7-16H,2,5-6,17-20H2,(H,30,31)", "smiles": "Fc1ccc(cc1)c2nc(c3ccc(OCCN4CCCCC4)cc3)c([nH]2)c5ccccc5"}, {"compound_id": 3454896, "pref_name": "N2-SEC-BUTYL-N3-(2,5-DIMETHYLPHENYL)-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "XGUUUFAZHKYGHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4O2/c1-7-13(4)21-19(25)17-18(23-15(6)14(5)22-17)20(26)24-16-10-11(2)8-9-12(16)3/h8-10,13H,7H2,1-6H3,(H,21,25)(H,24,26)", "smiles": "CCC(C)NC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3222462, "pref_name": "NICOTHIAZONE", "inchikey": "ABWLRVJYVVQTGQ-BJMVGYQFSA-N", "inchi": "InChI=1S/C7H8N4S/c8-7(12)11-10-5-6-2-1-3-9-4-6/h1-5H,(H3,8,11,12)/b10-5+", "smiles": "NC(=S)N/N=C/c1cnccc1"}, {"compound_id": 3429682, "pref_name": "AZOXYSTROBIN", "inchikey": "WFDXOXNFNRHQEC-GHRIWEEISA-N", "inchi": "InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2"}, {"compound_id": 3455983, "pref_name": "O-3-METHYL-4-NITROPHENYL DIMETHYLCARBAMOTHIOATE", "inchikey": "GNOIARBGNCHSDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3S/c1-7-6-8(15-10(16)11(2)3)4-5-9(7)12(13)14/h4-6H,1-3H3", "smiles": "CN(C)C(=S)Oc1ccc(c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3211940, "pref_name": "1-HYDROXY-3,5-DIMETHYLADAMANTANE", "inchikey": "LBWCITVBZLTEKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9,13H,3-8H2,1-2H3", "smiles": "CC12CC3CC(C)(C1)CC(O)(C3)C2"}, {"compound_id": 3446087, "pref_name": "3-(5-BENZYL-1,3,4-OXADIAZOL-2-YL)-1-ETHYL-6-FLUORO-7-(PIPERAZIN-1-YL)QUINOLIN-4(1H)-ONE", "inchikey": "UPMNATRSHZHYEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24FN5O2/c1-2-29-15-18(24-28-27-22(32-24)12-16-6-4-3-5-7-16)23(31)17-13-19(25)21(14-20(17)29)30-10-8-26-9-11-30/h3-7,13-15,26H,2,8-12H2,1H3", "smiles": "CCN1C=C(C(=O)c2cc(F)c(cc12)N3CCNCC3)c4oc(Cc5ccccc5)nn4"}, {"compound_id": 3243315, "pref_name": "DISPERSE RED 82", "inchikey": "GRMDKKJYMUDEJO-WCWDXBQESA-N", "inchi": "InChI=1S/C21H21N5O6/c1-15(27)31-11-9-25(10-12-32-16(2)28)19-5-3-18(4-6-19)23-24-21-8-7-20(26(29)30)13-17(21)14-22/h3-8,13H,9-12H2,1-2H3/b24-23+", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N"}, {"compound_id": 3230526, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-[METHYL[(PENTADECAFLUOROHEPTYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "RZDRSPQHQWHCKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F15NO4S/c1-6(2)7(31)34-5-4-30(3)35(32,33)14(28,29)12(23,24)10(19,20)8(15,16)9(17,18)11(21,22)13(25,26)27/h1,4-5H2,2-3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C(=C)C"}, {"compound_id": 3451243, "pref_name": "(E)-4-(4-DIMETHYLAMINOPHENYL)-6-(4-DIMETHYLAMINOSTYRYL)-2-OXO-1,2,3,4-TETRAHYDRO PYRIMIDINE-5-CARBOXYLIC ACID", "inchikey": "JIEFIMCESQILDI-VGOFMYFVSA-N", "inchi": "InChI=1S/C23H26N4O3/c1-26(2)17-10-5-15(6-11-17)7-14-19-20(22(28)29)21(25-23(30)24-19)16-8-12-18(13-9-16)27(3)4/h5-14,21H,1-4H3,(H,28,29)(H2,24,25,30)/b14-7+", "smiles": "CN(C)c1ccc(\\C=C\\C2=C(C(NC(=O)N2)c3ccc(cc3)N(C)C)C(=O)O)cc1"}, {"compound_id": 3193340, "pref_name": "METHYL 5-CHLORO-2-(2-ETHOXY-2-OXOETHOXY)BENZOATE", "inchikey": "YLMYBXMHZWFLBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClO5/c1-3-17-11(14)7-18-10-5-4-8(13)6-9(10)12(15)16-2/h4-6H,3,7H2,1-2H3", "smiles": "CCOC(=O)COC1=C(C=C(C=C1)Cl)C(=O)OC"}, {"compound_id": 3245850, "pref_name": "ISOPROPYL GLYCIDYL ETHER", "inchikey": "NWLUZGJDEZBBRH-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H12O2/c1-5(2)7-3-6-4-8-6/h5-6H,3-4H2,1-2H3/t6-/m0/s1", "smiles": "CC(C)OCC1CO1"}, {"compound_id": 3219123, "pref_name": "FURFURYLIDENE DI(ACETATE)", "inchikey": "NHOCEIKFQXQFMX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O5/c1-6(10)13-9(14-7(2)11)8-4-3-5-12-8/h3-5,9H,1-2H3", "smiles": "O=C(OC(OC(=O)C)C=1OC=CC1)C"}, {"compound_id": 3445482, "pref_name": "HOLSTILINE", "inchikey": "MHRUSPYZNNVVHC-OUVZHCRSSA-N", "inchi": "InChI=1S/C23H28N2O4/c1-4-14-12-24(2)10-9-23-17-7-5-6-8-18(17)25-20(23)16(15(14)11-19(23)26)13-29-22(28-3)21(25)27/h4-8,15-16,20,22H,9-13H2,1-3H3/b14-4+/t15-,16+,20-,22-,23+/m0/s1", "smiles": "CO[C@H]1OC[C@@H]2[C@H]3CC(=O)[C@]4(CCN(C)C/C/3=C\\C)[C@H]2N(C1=O)c5ccccc45"}, {"compound_id": 3254458, "pref_name": "ACRYLIC ACID", "inchikey": "NIXOWILDQLNWCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)", "smiles": "OC(=O)C=C"}, {"compound_id": 3234587, "pref_name": "L-(+)-2,2-DIMETHYL-1,3-DIOXOLANE-4,5-DIMETHANOL", "inchikey": "INVRLGIKFANLFP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O4/c1-7(2)10-5(3-8)6(4-9)11-7/h5-6,8-9H,3-4H2,1-2H3", "smiles": "OCC1OC(OC1CO)(C)C"}, {"compound_id": 3249364, "pref_name": "2',3'-O-(ISOPROPYLIDENE)URIDINE 5'-ACETATE", "inchikey": "MDLYKUIFEHJVJD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18N2O7/c1-7(17)20-6-8-10-11(23-14(2,3)22-10)12(21-8)16-5-4-9(18)15-13(16)19/h4-5,8,10-12H,6H2,1-3H3,(H,15,18,19)", "smiles": "O=C(OCC1OC(N2C=CC(=O)NC2=O)C3OC(OC13)(C)C)C"}, {"compound_id": 3208726, "pref_name": "[(Z)-2-[2-[(1-OXO-9-OCTADECENYL)AMINO]ETHOXY]ETHYL] HYDROGEN MALEATE", "inchikey": "KFEBJZRLAXVSGZ-DEXHTJMYSA-N", "inchi": "InChI=1/C26H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)27-20-21-32-22-23-33-26(31)19-18-25(29)30/h9-10,18-19H,2-8,11-17,20-23H2,1H3,(H,27,28)(H,29,30)", "smiles": "O=C(O)C=CC(=O)OCCOCCNC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 2124153, "pref_name": "HALOPROGIN", "inchikey": "CTETYYAZBPJBHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2", "smiles": "Clc1cc(Cl)c(OCC#CI)cc1Cl"}, {"compound_id": 3252487, "pref_name": "PHENANTHREN-2-OL", "inchikey": "YPWLZGITFNGGKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9,15H", "smiles": "Oc1cc2c(cc1)c1c(cccc1)cc2"}, {"compound_id": 3436202, "pref_name": "8-METHYL-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "VTFYBBSHZWNPBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11NO4/c1-10-3-2-4-13-14(18)9-15(21-16(10)13)11-5-7-12(8-6-11)17(19)20/h2-9H,1H3", "smiles": "Cc1cccc2C(=O)C=C(Oc12)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3243217, "pref_name": "2,3-DICHLORO-4-HYDROXYPHENYL 2-THIENYL KETONE", "inchikey": "PPDIALCNVFLTST-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6Cl2O2S/c12-9-6(3-4-7(14)10(9)13)11(15)8-2-1-5-16-8/h1-5,14H", "smiles": "Oc1ccc(C(=O)c2cccs2)c(Cl)c1Cl"}, {"compound_id": 3435427, "pref_name": "N-(4-CHLORO-2-(2-(2,4-DICHLOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)PIVALAMIDE", "inchikey": "LSLURZYAGPPPHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22Cl3N3O2/c1-11-7-14(22)8-15(17(11)25-19(28)20(2,3)4)18(27)26-24-10-12-5-6-13(21)9-16(12)23/h5-9,24H,10H2,1-4H3,(H,25,28)(H,26,27)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccc(Cl)cc2Cl)c1NC(=O)C(C)(C)C"}, {"compound_id": 3227554, "pref_name": "(E)-O-METHOXYCINNAMIC ACID", "inchikey": "FEGVSPGUHMGGBO-VOTSOKGWSA-N", "inchi": "InChI=1/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)", "smiles": "O=C(O)C=CC=1C=CC=CC1OC"}, {"compound_id": 3428589, "pref_name": "4,4'-(PENT-3-YNE-1,2-DIYL)DIPHENOL ", "inchikey": "UUCSGILLVJJEAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O2/c1-2-3-15(14-6-10-17(19)11-7-14)12-13-4-8-16(18)9-5-13/h4-11,15,18-19H,12H2,1H3", "smiles": "CC#CC(Cc1ccc(O)cc1)c2ccc(O)cc2"}, {"compound_id": 3429726, "pref_name": "6-METHYL-2-(PHENOXYMETHYL)BENZO[D]OXAZOLE", "inchikey": "ZFFAPBJFBMXOCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c1-11-7-8-13-14(9-11)18-15(16-13)10-17-12-5-3-2-4-6-12/h2-9H,10H2,1H3", "smiles": "Cc1ccc2nc(COc3ccccc3)oc2c1"}, {"compound_id": 3449525, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-(METHYLTHIO)PHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "MRTYEZUSYZKVLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F2NOS/c1-21-11-7-5-10(6-8-11)14-9-20-16(19-14)15-12(17)3-2-4-13(15)18/h2-8,14H,9H2,1H3", "smiles": "CSc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3193398, "pref_name": "2,4,6-TRIMETHYLPYRIDINE 1-OXIDE", "inchikey": "QBNLGSOBSNKMBN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3", "smiles": "[O-][N+]=1C(=CC(=CC1C)C)C"}, {"compound_id": 3122867, "pref_name": "CANNABIGEROL", "inchikey": "QXACEHWTBCFNSA-SFQUDFHCSA-N", "inchi": "InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+", "smiles": "CCCCCc1cc(O)c(C/C=C(\\C)CCC=C(C)C)c(O)c1"}, {"compound_id": 3255633, "pref_name": "(2S,4R)-(-)-2,4-DIMETHYLHEPTAN-1-OL", "inchikey": "HVRFWRROUIDGQO-BDAKNGLRSA-N", "inchi": "InChI=1/C9H20O/c1-4-5-8(2)6-9(3)7-10/h8-10H,4-7H2,1-3H3", "smiles": "CCC[C@@H](C)C[C@H](C)CO"}, {"compound_id": 3254958, "pref_name": "6,7-DIHYDRO-5H-2-PYRINDINE", "inchikey": "RGBSGRUHELUMOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N/c1-2-7-4-5-9-6-8(7)3-1/h4-6H,1-3H2", "smiles": "C1Cc2c(C1)cncc2"}, {"compound_id": 3236377, "pref_name": "5-HYDROXYPROPRANOLOL", "inchikey": "WMYPGILKDMWISO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-4-5-13-14(16)6-3-7-15(13)19/h3-8,11-12,17-19H,9-10H2,1-2H3", "smiles": "CC(C)NCC(COc1cccc2c1cccc2O)O"}, {"compound_id": 3260715, "pref_name": "P-HYDROXY-GAVESTINEL", "inchikey": "KAIGNSIVVAINPQ-AATRIKPKSA-N", "inchi": "InChI=1S/C18H12Cl2N2O4/c19-9-7-13(20)16-12(17(18(25)26)22-14(16)8-9)5-6-15(24)21-10-1-3-11(23)4-2-10/h1-8,22-23H,(H,21,24)(H,25,26)/b6-5+", "smiles": "c1cc(ccc1NC(=O)/C=C/c1c2c(cc(cc2[nH]c1C(=O)O)Cl)Cl)O"}, {"compound_id": 3437619, "pref_name": "3-[2-{5-((1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1HINDOL-3-YL)METHYL)-1,3,4-OXADIAZOL-2-YL-THIO}ACETYL]-2HCHROMEN-2-ONE", "inchikey": "IQUZKKGMUVHWPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H22ClN3O6S/c1-17-22(23-14-21(39-2)11-12-25(23)35(17)29(37)18-7-9-20(32)10-8-18)15-28-33-34-31(41-28)42-16-26(36)24-13-19-5-3-4-6-27(19)40-30(24)38/h3-14H,15-16H2,1-2H3", "smiles": "COc1ccc2c(c1)c(Cc3oc(SCC(=O)C4=Cc5ccccc5OC4=O)nn3)c(C)n2C(=O)c6ccc(Cl)cc6"}, {"compound_id": 3198790, "pref_name": "1-PHENYL-3-(PIPERIDIN-1-YL)-1-(TRICYCLO[2.2.1.0~2,6~]HEPTAN-3-YL)PROPAN-1-OL--HYDROGEN CHLORIDE (1/1)", "inchikey": "VZBIEBUSGOHPRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29NO/c23-21(16-7-3-1-4-8-16,9-12-22-10-5-2-6-11-22)20-15-13-17-18(14-15)19(17)20/h1,3-4,7-8,15,17-20,23H,2,5-6,9-14H2", "smiles": "OC(CCN1CCCCC1)(C1C2C3CC1CC23)c1ccccc1"}, {"compound_id": 3447967, "pref_name": "ETHYL 5-BROMO-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENECARBAMATE", "inchikey": "MXUQOHDYOSTEDZ-WOJGMQOQSA-N", "inchi": "InChI=1S/C13H10BrF3N2O2S/c1-2-21-12(20)18-11-19(7-10(14)22-11)9-5-3-4-8(6-9)13(15,16)17/h3-7H,2H2,1H3/b18-11+", "smiles": "CCOC(=O)\\N=C/1\\SC(=CN1c2cccc(c2)C(F)(F)F)Br"}, {"compound_id": 3249690, "pref_name": "(2R)-2-(2-CHLOROPHENYL)-2-HYDROXYETHANOIC ACID", "inchikey": "RWOLDZZTBNYTMS-SSDOTTSWSA-N", "smiles": "O=C(O)[C@@H](C1=CC=CC=C1Cl)O"}, {"compound_id": 3231734, "pref_name": "FLUFYLLINE", "inchikey": "PMEYQPKJAPXGPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24FN5O3/c1-24-19-17(20(29)25(2)21(24)30)27(13-23-19)12-11-26-9-7-15(8-10-26)18(28)14-3-5-16(22)6-4-14/h3-6,13,15H,7-12H2,1-2H3", "smiles": "CN1C(=O)N(C)c2ncn(CCN3CCC(CC3)C(=O)c4ccc(F)cc4)c2C1=O"}, {"compound_id": 3227327, "pref_name": "4-[3-PHENYL-1-(2-PHENYLETHYL)PROPYL]PYRIDINE", "inchikey": "RWNXMNLTEMDVIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N/c1-3-7-19(8-4-1)11-13-21(22-15-17-23-18-16-22)14-12-20-9-5-2-6-10-20/h1-10,15-18,21H,11-14H2", "smiles": "C(Cc1ccccc1)C(CCc1ccccc1)c1ccncc1"}, {"compound_id": 3253173, "pref_name": "EPOFENONANE", "inchikey": "YHDXOFFTMOZZPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O2/c1-5-16-8-11-18(12-9-16)21-15-14-17(6-2)10-13-19-20(4,7-3)22-19/h8-9,11-12,17,19H,5-7,10,13-15H2,1-4H3", "smiles": "CCC(CCOc1ccc(CC)cc1)CCC1OC1(C)CC"}, {"compound_id": 3246660, "pref_name": "1-CHLORO-3-(DIBUTYLAMINO)PROPAN-2-OL", "inchikey": "FLESNXAGSDQDRA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24ClNO/c1-3-5-7-13(8-6-4-2)10-11(14)9-12/h11,14H,3-10H2,1-2H3", "smiles": "ClCC(O)CN(CCCC)CCCC"}, {"compound_id": 3197042, "pref_name": "1-AMINO-4-HYDROXY-2-(4-(2-PHENYLETHOXY)PHENOXY)ANTHRAQUINONE", "inchikey": "DMJUTUHSGONXGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21NO5/c29-26-23(16-22(30)24-25(26)28(32)21-9-5-4-8-20(21)27(24)31)34-19-12-10-18(11-13-19)33-15-14-17-6-2-1-3-7-17/h1-13,16,30H,14-15,29H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1Oc1ccc(OCCc2ccccc2)cc1"}, {"compound_id": 3229155, "pref_name": "3-[3-(1-HYDROXYPROPYL)-1-METHYL-7-OXO-6H-PYRAZOLO[4,3-D]PYRIMIDIN-5-YL]-N-[2-(1-METHYLPYRROLIDIN-2-YL)ETHYL]-4-PROPOXYBENZENESULFONAMIDE", "inchikey": "KSZBTWZMSAEQBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36N6O5S/c1-5-14-36-20-10-9-17(37(34,35)26-12-11-16-8-7-13-30(16)3)15-18(20)24-27-22-21(19(32)6-2)29-31(4)23(22)25(33)28-24/h9-10,15-16,19,26,32H,5-8,11-14H2,1-4H3,(H,27,28,33)", "smiles": "CCCOc1ccc(cc1c1nc2c(C(CC)O)nn(C)c2c(=O)[nH]1)S(=O)(=O)NCCC1CCCN1C"}, {"compound_id": 3452384, "pref_name": "2-[1-{3-(2,4-DICHLOROPHENYL)-5-(4-(METHYLTHIO)PHENYL)-4,5-DIHYDRO-1H-PYRAZOLYL)}]-4-(4-NITROPHENYL)-[1,3]-THIAZOLE", "inchikey": "CPMLNKNVOIDFGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18Cl2N4O2S2/c1-34-19-9-4-16(5-10-19)24-13-22(20-11-6-17(26)12-21(20)27)29-30(24)25-28-23(14-35-25)15-2-7-18(8-3-15)31(32)33/h2-12,14,24H,13H2,1H3", "smiles": "CSc1ccc(cc1)C2CC(=NN2c3nc(cs3)c4ccc(cc4)[N+](=O)[O-])c5ccc(Cl)cc5Cl"}, {"compound_id": 3243051, "pref_name": "2,4-NH2PYRIMIDIN,5(3,5MEO-4NH2)BENZYL", "inchikey": "WFBZIFZFHLQCPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N5O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3,14H2,1-2H3,(H4,15,16,17,18)", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N"}, {"compound_id": 2124939, "pref_name": "PENTOBARBITAL", "inchikey": "WEXRUCMBJFQVBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)", "smiles": "CCCC(C)C1(CC)C(=O)NC(=O)NC1=O"}, {"compound_id": 3454113, "pref_name": "N,N-DIETHYL-N'-TOSYLNONANIMIDAMIDE", "inchikey": "LWPJBHWACRPTJP-MRCUWXFGSA-N", "inchi": "InChI=1S/C20H34N2O2S/c1-5-8-9-10-11-12-13-20(22(6-2)7-3)21-25(23,24)19-16-14-18(4)15-17-19/h14-17H,5-13H2,1-4H3/b21-20-", "smiles": "CCCCCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(CC)CC"}, {"compound_id": 3445326, "pref_name": "ETHYL 3-CYCLOPROPYL-4-(2-(PYRIDIN-3-YLMETHYLAMINO)ETHOXY)BENZOFURAN-2-CARBOXYLATE", "inchikey": "MKDPXPFXOQKDMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O4/c1-2-26-22(25)21-19(16-8-9-16)20-17(6-3-7-18(20)28-21)27-12-11-24-14-15-5-4-10-23-13-15/h3-7,10,13,16,24H,2,8-9,11-12,14H2,1H3", "smiles": "CCOC(=O)c1oc2cccc(OCCNCc3cccnc3)c2c1C4CC4"}, {"compound_id": 3243001, "pref_name": "AGNUSIDE", "inchikey": "GLACGTLACKLUJX-QNAXTHAFSA-N", "inchi": "InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1", "smiles": "OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(COC(=O)C4=CC=C(O)C=C4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3222856, "pref_name": "6-METHYL-3-HYDROXYPYRIDINE", "inchikey": "DHLUJPLHLZJUBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c1-5-2-3-6(8)4-7-5/h2-4,8H,1H3", "smiles": "Cc1ccc(O)cn1"}, {"compound_id": 3238016, "pref_name": "3-AMINO-N-(ISOPROPYL)BENZAMIDE", "inchikey": "GYXJWWPQRQOJRM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O/c1-7(2)12-10(13)8-4-3-5-9(11)6-8/h3-7H,11H2,1-2H3,(H,12,13)", "smiles": "O=C(NC(C)C)C=1C=CC=C(N)C1"}, {"compound_id": 3240281, "pref_name": "BAYER 38920", "inchikey": "VJWJSBXWCZQODM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10Cl6O2/c1-4-18-2-5-6(3-19-4)10(15)8(13)7(12)9(5,14)11(10,16)17/h4-6H,2-3H2,1H3", "smiles": "CC1OCC2C(CO1)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl"}, {"compound_id": 3257507, "pref_name": "STEARIC ACID, COMPOUND WITH 2-AMINOETHANOL (1:1)", "inchikey": "XOSCOJBBKOVIOM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h2-17H2,1H3,(H,19,20);4H,1-3H2", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O.NCCO"}, {"compound_id": 3438170, "pref_name": "3,4-(METHYLENEDIOXY)PHENYL [1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]ACETATE", "inchikey": "OUWHKFUNUONBIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20ClNO6/c1-15-20(13-25(29)34-19-8-10-23-24(12-19)33-14-32-23)21-11-18(31-2)7-9-22(21)28(15)26(30)16-3-5-17(27)6-4-16/h3-12H,13-14H2,1-2H3", "smiles": "COc1ccc2c(c1)c(CC(=O)Oc3ccc4OCOc4c3)c(C)n2C(=O)c5ccc(Cl)cc5"}, {"compound_id": 3234120, "pref_name": "PENICILLIN G AMMONIUM", "inchikey": "VTHLIEZHKMGTTK-LQDWTQKMSA-N", "inchi": "InChI=1S/C16H18N2O4S.H3N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1H3/t11-,12+,14-;/m1./s1", "smiles": "[NH4+].CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@H]1C([O-])=O"}, {"compound_id": 3195928, "pref_name": "1-TRIMETHOXYSILYL-2(CHLOROMETHYL)-PHENYLETHANE", "inchikey": "IOLWRXMELRWXQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19ClO3Si/c1-14-17(15-2,16-3)9-8-11-4-6-12(10-13)7-5-11/h4-7H,8-10H2,1-3H3", "smiles": "CO[Si](CCC1=CC=C(CCl)C=C1)(OC)OC"}, {"compound_id": 3437278, "pref_name": "3-(5-CHLORO-2-OXOINDOLIN-3-YLIDENEAMINO)-2-(4-METHOXYPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "AQHCFXLRZRKIPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN3O3S/c1-25-12-5-2-10(3-6-12)18-22(15(23)9-26-18)21-16-13-8-11(19)4-7-14(13)20-17(16)24/h2-8,18H,9H2,1H3,(H,20,21,24)", "smiles": "COc1ccc(cc1)C2SCC(=O)N2\\N=C\\3/C(=O)Nc4ccc(Cl)cc34"}, {"compound_id": 3233014, "pref_name": "4-NITROPHTHALIMIDE", "inchikey": "ANYWGXDASKQYAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2O4/c11-7-5-2-1-4(10(13)14)3-6(5)8(12)9-7/h1-3H,(H,9,11,12)", "smiles": "[O-][N+](=O)c1cc2c(cc1)C(=O)NC2=O"}, {"compound_id": 3196500, "pref_name": "2-BROMOETHYLDIETHYLAMMONIUM BROMIDE", "inchikey": "HLMHCDKXKXBKQK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14BrN.BrH/c1-3-8(4-2)6-5-7;/h3-6H2,1-2H3;1H", "smiles": "[Br-].BrCC[NH+](CC)CC"}, {"compound_id": 3259485, "pref_name": "BUTYLMERCAPTOOXOSTANNANE", "inchikey": "PXOXRZMEQDUGIL-UHFFFAOYSA-M", "inchi": "InChI=1/C4H9.O.H2S.Sn/c1-3-4-2;;;/h1,3-4H2,2H3;;1H2;/q;;;+1/p-1/rC4H10OSSn/c1-2-3-4-7(5)6/h6H,2-4H2,1H3", "smiles": "O=[Sn](S)CCCC"}, {"compound_id": 3251469, "pref_name": "3\u00df-[(2,6-DIDEOXY-3,4-O-ISOPROPYLIDENE-\u00df-D-RIBO-HEXOPYRANOSYL)OXY]-5,14,19-TRIHYDROXY-5\u00df-CARD-20(22)-ENOLIDE", "inchikey": "ODZGQIFPCJZJHC-UHFFFAOYSA-N", "inchi": "InChI=1/C32H48O9/c1-18-27-24(40-28(2,3)41-27)14-26(38-18)39-20-5-10-30(17-33)22-6-9-29(4)21(19-13-25(34)37-16-19)8-12-32(29,36)23(22)7-11-31(30,35)15-20/h13,18,20-24,26-27,33,35-36H,5-12,14-17H2,1-4H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C7OC(OC7C6)(C)C)CCC5(CO)C4CCC23C"}, {"compound_id": 3439793, "pref_name": "8-PROPYLOXY-5,6-DIHYDRO-4H-BENZO[F][1,2,4]TRIAZOLO[4,3-A]AZEPINE", "inchikey": "SWZZSGBULJQWAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O/c1-2-8-18-12-6-7-13-11(9-12)4-3-5-14-16-15-10-17(13)14/h6-7,9-10H,2-5,8H2,1H3", "smiles": "CCCOc1ccc2c(CCCc3nncn23)c1"}, {"compound_id": 3211469, "pref_name": "THIOCARBAZIDE", "inchikey": "LJTFFORYSFGNCT-UHFFFAOYSA-N", "inchi": "InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)", "smiles": "NNC(=S)NN"}, {"compound_id": 3233261, "pref_name": "1-CHLORO-4-(ETHYLSULPHONYL)-2-NITROBENZENE", "inchikey": "VETAODCIKKRRTR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8ClNO4S/c1-2-15(13,14)6-3-4-7(9)8(5-6)10(11)12/h3-5H,2H2,1H3", "smiles": "O=[N+]([O-])C1=CC(=CC=C1Cl)S(=O)(=O)CC"}, {"compound_id": 3438477, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 2-CHLOROBENZOATE", "inchikey": "ZUIFMWSKJRWNKP-DVOMOZLQSA-N", "inchi": "InChI=1S/C17H23ClO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10H2,1-3H3/t12-,13+,16-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccccc2Cl"}, {"compound_id": 3234028, "pref_name": "2-[(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]-1-METHYLQUINOLINIUM IODIDE", "inchikey": "JWPUZUFARDVWGW-UHFFFAOYSA-M", "inchi": "InChI=1/C20H19N2S.HI/c1-3-22-18-10-6-7-11-19(18)23-20(22)14-16-13-12-15-8-4-5-9-17(15)21(16)2;/h4-14H,3H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].S1C=2C=CC=CC2N(C1=CC=3C=CC=4C=CC=CC4[N+]3C)CC"}, {"compound_id": 3430365, "pref_name": "BENZYL-[6-ETHYLSULFANYL-2-(4-METHANESULFONYLPHENYL)PYRIMIDIN-4-YL]AMINE ", "inchikey": "ZIIIHHMJLGPTGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O2S2/c1-3-26-19-13-18(21-14-15-7-5-4-6-8-15)22-20(23-19)16-9-11-17(12-10-16)27(2,24)25/h4-13H,3,14H2,1-2H3,(H,21,22,23)", "smiles": "CCSc1cc(NCc2ccccc2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3460859, "pref_name": "TERT-BUTYL(S)-1-AMINO-5-((4S,5S,7R)-8-((S)-1-(BENZYLAMINO)-1-OXOPROPAN-2-YLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTAN-4-YLAMINO)-1,4-DIOXOPENTAN-3-YLCARBAMATE", "inchikey": "KLEAPGWLGBRJQD-ILCIMEMOSA-N", "inchi": "InChI=1S/C30H49N5O7/c1-18(2)13-22(32-17-25(37)23(15-26(31)38)35-29(41)42-30(5,6)7)24(36)14-19(3)27(39)34-20(4)28(40)33-16-21-11-9-8-10-12-21/h8-12,18-20,22-24,32,36H,13-17H2,1-7H3,(H2,31,38)(H,33,40)(H,34,39)(H,35,41)/t19-,20+,22+,23+,24+/m1/s1", "smiles": "CC(C)C[C@H](NCC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1"}, {"compound_id": 3200006, "pref_name": "4-AMINO-2-(AMINOMETHYL)PHENOL", "inchikey": "PZKNKZNLQYKXFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O/c8-4-5-3-6(9)1-2-7(5)10/h1-3,10H,4,8-9H2", "smiles": "NCc1cc(N)ccc1O"}, {"compound_id": 3438496, "pref_name": "2-(4-NITROBENZYL)-6-(4-FLUOROPHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "LCUODALGZQUSQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5FN4O2S/c11-7-3-1-6(2-4-7)8-5-14-9(12-8)18-10(13-14)15(16)17/h1-5H", "smiles": "[O-][N+](=O)c1nn2cc(nc2s1)c3ccc(F)cc3"}, {"compound_id": 3252823, "pref_name": "1,3,5-TRIMETHYL-1,1,3,5,5-PENTAPHENYLTRISILOXANE", "inchikey": "PHLASVAENYNAOW-UHFFFAOYSA-N", "inchi": "InChI=1/C33H34O2Si3/c1-36(29-19-9-4-10-20-29,30-21-11-5-12-22-30)34-38(3,33-27-17-8-18-28-33)35-37(2,31-23-13-6-14-24-31)32-25-15-7-16-26-32/h4-28H,1-3H3", "smiles": "O([Si](O[Si](C=1C=CC=CC1)(C=2C=CC=CC2)C)(C=3C=CC=CC3)C)[Si](C=4C=CC=CC4)(C=5C=CC=CC5)C"}, {"compound_id": 3443504, "pref_name": "METHYL 2-(8-FLUORO-4-METHYL-1,3-DIOXO-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLIN-2-YL)ACETATE", "inchikey": "GSESAKMWZUUJON-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12FNO4/c1-7-13-14(9-5-8(17)3-4-11(9)18-7)16(21)10(15(13)20)6-12(19)22-2/h3-5,10H,6H2,1-2H3", "smiles": "COC(=O)CC1C(=O)c2c(C)nc3ccc(F)cc3c2C1=O"}, {"compound_id": 3208113, "pref_name": "(1R,2R,5S)-ISODIHYDROCARVEOL", "inchikey": "KRCZYMFUWVJCLI-KXUCPTDWSA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1", "smiles": "C[C@@H]1CC[C@@H](C[C@H]1O)C(=C)C"}, {"compound_id": 3428856, "pref_name": "2-(4-((3-BUTYL-5-(2-METHYLBENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "KOSBNNTYXSDXNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N4O3S/c1-3-4-13-26-31-32-29(37-19-22-10-6-5-9-20(22)2)33(26)18-21-14-16-23(17-15-21)30-27(34)24-11-7-8-12-25(24)28(35)36/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,30,34)(H,35,36)", "smiles": "CCCCc1nnc(SCc2ccccc2C)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3239426, "pref_name": "PEROXIDE, BIS(4-METHYLBENZOYL)", "inchikey": "AGKBXKFWMQLFGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-11-3-7-13(8-4-11)15(17)19-20-16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3", "smiles": "Cc1ccc(cc1)C(=O)OOC(=O)c1ccc(C)cc1"}, {"compound_id": 3244493, "pref_name": "DIBENZO(DE,QR)NAPHTHACENE", "inchikey": "SRCZXQXKBVWAFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-6-18-14-22-20-10-4-8-16-12-11-15-7-3-9-19(23(15)24(16)20)21(22)13-17(18)5-1/h1-14H", "smiles": "C1=CC=C2C=C3C4=CC=CC5=C4C4=C(C=CC=C4C3=CC2=C1)C=C5"}, {"compound_id": 3209141, "pref_name": "HEXACOSAFLUORO-13-(TRIFLUOROMETHYL)MYRISTIC ACID", "inchikey": "FQAXLPZGSQABMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15HF29O2/c16-2(17,1(45)46)4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)13(37,38)11(33,34)9(29,30)7(25,26)5(21,22)3(18,14(39,40)41)15(42,43)44/h(H,45,46)", "smiles": "O=C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3197887, "pref_name": "EPSILON-GUANIDINOCAPROATE", "inchikey": "NSDYIDKTTPXCRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)", "smiles": "NC(=NCCCCCC(=O)O)N"}, {"compound_id": 3249725, "pref_name": "1,8-DIVINYLPERFLUOROOCTANE", "inchikey": "JJLUWYULIBMDGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6F16/c1-3-5(13,14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)4-2/h3-4H,1-2H2", "smiles": "FC(F)(C=C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C"}, {"compound_id": 3203419, "pref_name": "ETHANOL, 2,2'-[METHYLENEBIS(SULFONYL)]BIS-", "inchikey": "FBKUSAIWUANQNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O6S2/c6-1-3-12(8,9)5-13(10,11)4-2-7/h6-7H,1-5H2", "smiles": "OCCS(=O)(=O)CS(=O)(=O)CCO"}, {"compound_id": 3207682, "pref_name": "4-(4,8-DIAMINO-9,10-DIHYDRO-1,5-DIHYDROXY-9,10-DIOXO-2-ANTHRYL)PHENYL ETHYL CARBONATE", "inchikey": "YVTLJQCBKZMKOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O7/c1-2-31-23(30)32-11-5-3-10(4-6-11)12-9-14(25)17-19(20(12)27)22(29)16-13(24)7-8-15(26)18(16)21(17)28/h3-9,26-27H,2,24-25H2,1H3", "smiles": "CCOC(=O)Oc1ccc(cc1)c1cc(N)c2C(=O)c3c(c(N)ccc3O)C(=O)c2c1O"}, {"compound_id": 3454685, "pref_name": "(E)-2-(2-((3-ISOPROPOXYPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "BHAZIWLMGWVPDC-ZBJSNUHESA-N", "inchi": "InChI=1S/C20H24N2O4/c1-14(2)26-17-10-7-9-16(12-17)25-13-15-8-5-6-11-18(15)19(22-24-4)20(23)21-3/h5-12,14H,13H2,1-4H3,(H,21,23)/b22-19+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(OC(C)C)c2"}, {"compound_id": 3223172, "pref_name": "ROPIZINE", "inchikey": "UZDGLRYWBSKLQY-NCELDCMTSA-N", "inchi": "InChI=1S/C24H26N4/c1-20-9-8-14-23(26-20)19-25-28-17-15-27(16-18-28)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,19,24H,15-18H2,1H3/b25-19+", "smiles": "Cc1cccc(/C=N/N2CCN(CC2)C(c3ccccc3)c4ccccc4)n1"}, {"compound_id": 3258494, "pref_name": "C.I. DIRECT BLACK 4, DISODIUM SALT", "inchikey": "LWPZXDCHPRMLBN-UHFFFAOYSA-L", "inchi": "InChI=1/C35H29N9O7S2.2Na/c1-19-15-28(27(37)18-26(19)36)42-39-24-11-7-20(8-12-24)21-9-13-25(14-10-21)41-43-33-29(52(46,47)48)16-22-17-30(53(49,50)51)34(35(45)31(22)32(33)38)44-40-23-5-3-2-4-6-23;;/h2-18,45H,36-38H2,1H3,(H,46,47,48)(H,49,50,51);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(C=C3)C=4C=CC(N=NC=5C=C(C(N)=CC5N)C)=CC4)C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]"}, {"compound_id": 3256653, "pref_name": "NIFLUMIC ACID MET 15 -316", "inchikey": "QHXMRLJTOROYED-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11F3N2O4/c14-13(15,16)7-4-8(6-9(20)5-7)18-11(17)10(12(21)22)2-1-3-19/h1-6,18,20H,17H2,(H,21,22)", "smiles": "FC(F)(c1cc(NC(N)=C(C=CC=O)C(O)=O)cc(O)c1)F"}, {"compound_id": 3437475, "pref_name": "4-{4-(QUINAZOLIN-4-YLOXY)-6-[4-(3-TRIFLUOROMETHYL-PHENYL)-PIPERAZIN-1-YL]-1,3,5-TRIAZINE-2-YLAMINO}-2-TRIFLUOROMETHYLBENZONITRILE", "inchikey": "VEPQKZLCTQGCCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H21F6N9O/c31-29(32,33)19-4-3-5-21(14-19)44-10-12-45(13-11-44)27-41-26(40-20-9-8-18(16-37)23(15-20)30(34,35)36)42-28(43-27)46-25-22-6-1-2-7-24(22)38-17-39-25/h1-9,14-15,17H,10-13H2,(H,40,41,42,43)", "smiles": "FC(F)(F)c1cccc(c1)N2CCN(CC2)c3nc(Nc4ccc(C#N)c(c4)C(F)(F)F)nc(Oc5ncnc6ccccc56)n3"}, {"compound_id": 3215455, "pref_name": "BIS(1,3-DIMETHYLBUTYL) MALEATE", "inchikey": "NZQQFMVULBBDSP-FPLPWBNLSA-N", "inchi": "InChI=1/C16H28O4/c1-11(2)9-13(5)19-15(17)7-8-16(18)20-14(6)10-12(3)4/h7-8,11-14H,9-10H2,1-6H3", "smiles": "CC(C)CC(C)OC(=O)C=C/C(=O)OC(C)CC(C)C"}, {"compound_id": 3207830, "pref_name": "1-(2-BROMOETHYL)-4-METHOXYBENZENE", "inchikey": "OXHPTABOQVHKLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3", "smiles": "COc1ccc(CCBr)cc1"}, {"compound_id": 3459738, "pref_name": "4-(4-BROMOPHENYL)-3-(3-CHLOROPHENYL)-1-(MORPHOLINOMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "BRIGRRYMHXIENP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18BrClN4OS/c20-15-4-6-17(7-5-15)25-18(14-2-1-3-16(21)12-14)22-24(19(25)27)13-23-8-10-26-11-9-23/h1-7,12H,8-11,13H2", "smiles": "Clc1cccc(c1)C2=NN(CN3CCOCC3)C(=S)N2c4ccc(Br)cc4"}, {"compound_id": 3214682, "pref_name": "ALPHA_DIHYDROERGOCRYPTINE", "inchikey": "YJUGYRAWLRIQHU-JJCPZVKWSA-N", "inchi": "InChI=1S/C28H35N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,12,15,17,19,21-22,29,37H,5,8-11,13-14H2,1-3H3,(H,30,35)/t17-,19+,21+,22+,27-,28+/m1/s1", "smiles": "CC(C)[C@@]1(C(=O)N2CC(=O)N3CCC[C@H]3[C@]2(O)O1)N=C([C@@H]1C[C@H]2c3cccc4c3c(C[C@@H]2N(C)C1)c[nH]4)O"}, {"compound_id": 3123111, "pref_name": "2-AMINO-3-HYDROXY-3-(PYRIDIN-4-YL)-1-(PYRROLIDIN-1-YL)PROPAN-1-ONE, (2R,3S)-", "inchikey": "GRZMKKUGHIECFK-MNOVXSKESA-N", "inchi": "InChI=1S/C12H17N3O2/c13-10(12(17)15-7-1-2-8-15)11(16)9-3-5-14-6-4-9/h3-6,10-11,16H,1-2,7-8,13H2/t10-,11+/m1/s1", "smiles": "N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1"}, {"compound_id": 3442541, "pref_name": "1-METHYL-3-PHENYL-1-[3-PHENYL-3-(4-TRIFLUOROMETHYL-PHENOXY)-PROPYL]-THIOUREA", "inchikey": "FZHGILMMNRYFML-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23F3N2OS/c1-29(23(31)28-20-10-6-3-7-11-20)17-16-22(18-8-4-2-5-9-18)30-21-14-12-19(13-15-21)24(25,26)27/h2-15,22H,16-17H2,1H3,(H,28,31)", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)C(=S)Nc3ccccc3"}, {"compound_id": 2319029, "pref_name": "BARBITAL SODIUM", "inchikey": "RGHFKWPGWBFQLN-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H12N2O3.Na/c1-3-8(4-2)5(11)9-7(13)10-6(8)12;/h3-4H2,1-2H3,(H2,9,10,11,12,13);/q;+1/p-1", "smiles": "CCC1(CC)C(=O)[N-]C(=O)NC1=O.[Na+]"}, {"compound_id": 3211503, "pref_name": "8-HYDROXY MIRTAZAPINE", "inchikey": "DAWYIZBOUQIVNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3", "smiles": "CN1CCN2C(C1)C1=CC=CC=C1CC1=CC(O)=CN=C21"}, {"compound_id": 2125186, "pref_name": "ROSIGLITAZONE MALEATE", "inchikey": "SUFUKZSWUHZXAV-BTJKTKAUSA-N", "inchi": "InChI=1S/C18H19N3O3S.C4H4O4/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3453768, "pref_name": "6-(ISOBUTYLTHIO)PYRIMIDIN-4-YL METHANESULFONATE", "inchikey": "QSBWJUBLCQJLLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3S2/c1-7(2)5-15-9-4-8(10-6-11-9)14-16(3,12)13/h4,6-7H,5H2,1-3H3", "smiles": "CC(C)CSc1cc(OS(=O)(=O)C)ncn1"}, {"compound_id": 3228690, "pref_name": "GYKI 53405", "inchikey": "JACAAXNEHGBPOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3", "smiles": "CC1Cc2cc3OCOc3cc2C(=NN1C(C)=O)c4ccc(N)cc4"}, {"compound_id": 3441724, "pref_name": "6-CHLORO-N-(4-CHLORO-3-METHYLPHENYL)-PYRAZINE-2-CARBOXAMIDE", "inchikey": "BMZVAWXFSFFOSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2N3O/c1-7-4-8(2-3-9(7)13)16-12(18)10-5-15-6-11(14)17-10/h2-6H,1H3,(H,16,18)", "smiles": "Cc1cc(NC(=O)c2cncc(Cl)n2)ccc1Cl"}, {"compound_id": 3443355, "pref_name": "2-(3-P-CHLOROPHENYL-SYDNON-4-YLIDENE)-5-METHYL-[1,3,4]-THIADIAZOL-2-YL-AMINE", "inchikey": "QTXHGFKLWFJLMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClN5O2S/c1-7-15-16-12(21-7)14-6-10-11(19)20-17-18(10)9-4-2-8(13)3-5-9/h2-6H,1H3", "smiles": "Cc1nnc(\\N=C\\c2c([O-])on[n+]2c3ccc(Cl)cc3)s1"}, {"compound_id": 3447512, "pref_name": "RAC-1-(3-(BENZYLOXY)-2-(2,4-DICHLOROPHENYL)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "DCOOUSWVFMERRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2N3O/c19-16-6-7-17(18(20)8-16)15(9-23-13-21-12-22-23)11-24-10-14-4-2-1-3-5-14/h1-8,12-13,15H,9-11H2", "smiles": "Clc1ccc(C(COCc2ccccc2)Cn3cncn3)c(Cl)c1"}, {"compound_id": 3199296, "pref_name": "BENZENE, 1-CHLORO-4-[(DIIODOMETHYL)SULFONYL]-", "inchikey": "GASOXIRLBJILKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClI2O2S/c8-5-1-3-6(4-2-5)13(11,12)7(9)10/h1-4,7H", "smiles": "Clc1ccc(cc1)[S](=O)(=O)C(I)I"}, {"compound_id": 3460373, "pref_name": "1-CYCLOPROPYL-7-(4-DIPROPYLAMINOMETHYL-[1,2,3]TRIAZOL-1-YL)-6-FLUORO-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLICACID", "inchikey": "AYUNQQFHTGZDCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26FN5O3/c1-3-7-26(8-4-2)11-14-12-28(25-24-14)20-10-19-16(9-18(20)23)21(29)17(22(30)31)13-27(19)15-5-6-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H,30,31)", "smiles": "CCCN(CCC)Cc1cn(nn1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4"}, {"compound_id": 3231630, "pref_name": "DISODIUM 4,4'-BIS[[4,6-BIS(P-CHLOROANILINO)-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "CSXOJWAXPIZZPA-SEPHDYHBSA-L", "inchi": "InChI=1/C44H32Cl4N12O6S2.2Na/c45-27-5-15-31(16-6-27)49-39-55-40(50-32-17-7-28(46)8-18-32)58-43(57-39)53-35-13-3-25(37(23-35)67(61,62)63)1-2-26-4-14-36(24-38(26)68(64,65)66)54-44-59-41(51-33-19-9-29(47)10-20-33)56-42(60-44)52-34-21-11-30(48)12-22-34;;/h1-24H,(H,61,62,63)(H,64,65,66)(H3,49,50,53,55,57,58)(H3,51,52,54,56,59,60);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC=3N=C(N=C(N3)NC4=CC=C(Cl)C=C4)NC5=CC=C(Cl)C=C5)NC=6N=C(N=C(N6)NC7=CC=C(Cl)C=C7)NC8=CC=C(Cl)C=C8"}, {"compound_id": 3210524, "pref_name": "CARMOFUR", "inchikey": "AOCCBINRVIKJHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)", "smiles": "CCCCCCNC(=O)n1cc(F)c(O)nc1=O"}, {"compound_id": 3231263, "pref_name": "BENZYL BUTYRATE", "inchikey": "VONGZNXBKCOUHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3", "smiles": "CCCC(=O)OCc1ccccc1"}, {"compound_id": 3237375, "pref_name": "9-UNDECENOIC ACID, METHYL ESTER", "inchikey": "RHRCWCJKYPOGNT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-4H,5-11H2,1-2H3", "smiles": "COC(=O)CCCCCCCC=CC"}, {"compound_id": 3219022, "pref_name": "3-AMINO-N-(4-(AMINOCARBONYL)PHENYL)-4-METHOXYBENZAMIDE", "inchikey": "WHUUHAOHJPBCHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O3/c1-21-13-7-4-10(8-12(13)16)15(20)18-11-5-2-9(3-6-11)14(17)19/h2-8H,16H2,1H3,(H2,17,19)(H,18,20)", "smiles": "COc1c(N)cc(cc1)C(=O)Nc1ccc(cc1)C(=O)N"}, {"compound_id": 3213726, "pref_name": "CYANAZINE", "inchikey": "MZZBPDKVEFVLFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)", "smiles": "CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N"}, {"compound_id": 3455812, "pref_name": "(S)-2-(3,7-DIMETHYL-OCT-6-ENYLOXY)-4-ISOPROPYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "ZSWNMMUZACVSSL-XAUUPUKJSA-N", "inchi": "InChI=1S/C15H30NO2PS/c1-12(2)7-6-8-14(5)9-10-17-19(20)16-15(11-18-19)13(3)4/h7,13-15H,6,8-11H2,1-5H3,(H,16,20)/t14?,15-,19?/m1/s1", "smiles": "CC(CCOP1(=S)N[C@H](CO1)C(C)C)CCC=C(C)C"}, {"compound_id": 3435042, "pref_name": "N-(3-((TETRAHYDROFURAN-3-YL)METHYL)-1,3-THIAZINAN-2-YLIDENE)CYANAMIDE", "inchikey": "YNJFFQKHWLHPMC-BENRWUELSA-N", "inchi": "InChI=1S/C10H15N3OS/c11-8-12-10-13(3-1-5-15-10)6-9-2-4-14-7-9/h9H,1-7H2/b12-10-", "smiles": "N#C\\N=C\\1/SCCCN1CC2CCOC2"}, {"compound_id": 3250265, "pref_name": "TRIACYLGLYCEROLS", "inchikey": "UFTFJSFQGQCHQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O6/c7-3-10-1-6(12-5-9)2-11-4-8/h3-6H,1-2H2", "smiles": "C(C(COC=O)OC=O)OC=O"}, {"compound_id": 3457932, "pref_name": "2-(5-HYDROXY-5-METHYL-3-OXO-2-(4-OXO-4H-PYRIDO[2,3,4-KL]ACRIDIN-6-YL)HEXYLAMINO)ACETALDEHYDE", "inchikey": "GWPWVCALQLLWNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O4/c1-24(2,31)12-20(30)17(13-25-9-10-28)16-11-19(29)23-21-15(7-8-26-23)14-5-3-4-6-18(14)27-22(16)21/h3-8,10-11,17,25,31H,9,12-13H2,1-2H3", "smiles": "CC(C)(O)CC(=O)C(CNCC=O)C1=CC(=O)c2nccc3c4ccccc4nc1c23"}, {"compound_id": 3209811, "pref_name": "3-(2-AMINOPROPYL)PHENOL", "inchikey": "WTDGMHYYGNJEKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3", "smiles": "CC(N)Cc1cccc(O)c1"}, {"compound_id": 3212714, "pref_name": "1,2-BENZISOTHIAZOL-3-AMINE", "inchikey": "WIJQCPIRWXSWQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2S/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H,(H2,8,9)", "smiles": "Nc1nsc2c1cccc2"}, {"compound_id": 3446085, "pref_name": "1-ETHYL-6-FLUORO-3-(5-((NAPHTHALEN-2-YLOXY)METHYL)-1,3,4-OXADIAZOL-2-YL)-7-(PIPERAZIN-1-YL)QUINOLIN-4(1H)-ONE", "inchikey": "NBCJWVAKIRYMCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26FN5O3/c1-2-33-16-22(27(35)21-14-23(29)25(15-24(21)33)34-11-9-30-10-12-34)28-32-31-26(37-28)17-36-20-8-7-18-5-3-4-6-19(18)13-20/h3-8,13-16,30H,2,9-12,17H2,1H3", "smiles": "CCN1C=C(C(=O)c2cc(F)c(cc12)N3CCNCC3)c4oc(COc5ccc6ccccc6c5)nn4"}, {"compound_id": 3214510, "pref_name": "4,4'-METHYLENEBIS(2,6-DIBROMOPHENOL)", "inchikey": "WPZJSWWEEJJSIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Br4O2/c14-8-2-6(3-9(15)12(8)18)1-7-4-10(16)13(19)11(17)5-7/h2-5,18-19H,1H2", "smiles": "Oc1c(Br)cc(Cc2cc(Br)c(O)c(Br)c2)cc1Br"}, {"compound_id": 3427918, "pref_name": "4-(7-METHYL-3-TRIFLUOROMETHYL-5H-ISOTHIOCHROMENO[4,3-C]PYRAZOL-1-YL)-BENZENESULFONAMIDE ", "inchikey": "XTDMKGFJRUDIKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3O2S2/c1-10-2-7-14-11(8-10)9-27-16-15(14)24(23-17(16)18(19,20)21)12-3-5-13(6-4-12)28(22,25)26/h2-8H,9H2,1H3,(H2,22,25,26)", "smiles": "Cc1ccc2c(CSc3c2n(nc3C(F)(F)F)c4ccc(cc4)S(=O)(=O)N)c1"}, {"compound_id": 3456065, "pref_name": "(E)-2-(4,5-DIETHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "MPUIYRAELKBJBF-RIYZIHGNSA-N", "inchi": "InChI=1S/C11H16N4O3/c1-4-7-9(5-2)18-15-10(7)13-11(16)8(6-12)14-17-3/h7,9H,4-5H2,1-3H3,(H,13,15,16)/b14-8+", "smiles": "CCC1ON=C(NC(=O)\\C(=N\\OC)\\C#N)C1CC"}, {"compound_id": 3203926, "pref_name": "1-BUTANESULFONIC ACID,4-[(4,5-DIHYDRO-5-THIOXO-1,3,4-THIADIAZOL-2-YL)THIO]-, MONOSODIUMSALT", "inchikey": "SQPPTBVRPBXQPH-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H10N2O3S4.Na/c9-15(10,11)4-2-1-3-13-6-8-7-5(12)14-6;/h1-4H2,(H,7,12)(H,9,10,11);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)CCCCSC1=NNC(=S)S1"}, {"compound_id": 3205321, "pref_name": "2,2,6,6-TETRAKIS(HYDROXYMETHYL)CYCLOHEXANOL", "inchikey": "ICVIFRMLTBUBGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O5/c11-4-9(5-12)2-1-3-10(6-13,7-14)8(9)15/h8,11-15H,1-7H2", "smiles": "OCC1(CO)CCCC(CO)(CO)C1O"}, {"compound_id": 3254285, "pref_name": "METHYL (Z)-OCT-4-ENOATE", "inchikey": "SSPBQLGVUAXSMH-WAYWQWQTSA-N", "inchi": "InChI=1/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h5-6H,3-4,7-8H2,1-2H3", "smiles": "O=C(OC)CCC=CCCC"}, {"compound_id": 3195989, "pref_name": "PYRIMIDINE-4,6-DIAMINE HYDROCHLORIDE", "inchikey": "MVZWLBUGTZKZMN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6N4.ClH/c5-3-1-4(6)8-2-7-3;/h1-2H,(H4,5,6,7,8);1H", "smiles": "Cl.N=1C=NC(N)=CC1N"}, {"compound_id": 3205756, "pref_name": "3-(CHLOROMETHYL)PYRIDINIUM CHLORIDE", "inchikey": "UZGLOGCJCWBBIV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6ClN.ClH/c7-4-6-2-1-3-8-5-6;/h1-3,5H,4H2;1H", "smiles": "[Cl-].ClCC=1C=CC=[NH+]C1"}, {"compound_id": 3197785, "pref_name": "10-BUTYRYL DITHRANOL", "inchikey": "AHZXFRRDQXXPJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O4/c1-2-5-12(19)15-10-6-3-8-13(20)16(10)18(22)17-11(15)7-4-9-14(17)21/h3-4,6-9,15,20-21H,2,5H2,1H3", "smiles": "CCCC(=O)C1c2cccc(O)c2C(=O)c3c(O)cccc13"}, {"compound_id": 3455830, "pref_name": "1-(5-(4-CHLOROPHENYLAMINO)-2,2-DIMETHYL-1,3,4-THIADIAZOL-3(2H)-YL)-2-(M-TOLYLOXY)ETHANONE", "inchikey": "PWRUIGSHCYJADX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3O2S/c1-13-5-4-6-16(11-13)25-12-17(24)23-19(2,3)26-18(22-23)21-15-9-7-14(20)8-10-15/h4-11H,12H2,1-3H3,(H,21,22)", "smiles": "Cc1cccc(OCC(=O)N2N=C(Nc3ccc(Cl)cc3)SC2(C)C)c1"}, {"compound_id": 3454875, "pref_name": "N-(2-METHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-4-NITROANILINE", "inchikey": "KFXIXYJFGOBUSN-FOCLMDBBSA-N", "inchi": "InChI=1S/C15H12N4O2S/c1-18-14(11-5-3-2-4-6-11)17-15(22-18)16-12-7-9-13(10-8-12)19(20)21/h2-10H,1H3/b16-15+", "smiles": "CN1S\\C(=N\\c2ccc(cc2)[N+](=O)[O-])\\N=C1c3ccccc3"}, {"compound_id": 3438944, "pref_name": "12ALPHA-BROMO-3-HYDROXYIMINOOLEAN-28BETA-13BETAOLIDE", "inchikey": "JSTHQUISSXLUCL-MIIGWKSKSA-N", "inchi": "InChI=1S/C30H46BrNO3/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)22(32-34)9-10-26(18,5)19(27)16-21(31)30(28,20(29)17-24)35-23(29)33/h18-21,34H,8-17H2,1-7H3/b32-22+/t18-,19+,20+,21-,26-,27+,28-,29-,30+/m0/s1", "smiles": "CC1(C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)\\C(=N\\O)\\CC[C@]6(C)[C@H]5C[C@H](Br)[C@]4(OC2=O)[C@@H]3C1"}, {"compound_id": 3228838, "pref_name": "1-(CYCLOHEXYLIDENE(4-METHOXYPHENYL)METHYL)-4-METHOXYBENZENE", "inchikey": "DSKROVAOMFMFPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24O2/c1-22-19-12-8-17(9-13-19)21(16-6-4-3-5-7-16)18-10-14-20(23-2)15-11-18/h8-15H,3-7H2,1-2H3", "smiles": "COc1ccc(cc1)C(=C1CCCCC1)c1ccc(OC)cc1"}, {"compound_id": 3426719, "pref_name": "DCMU", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)", "smiles": "CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3450694, "pref_name": "N'-BENZYLIDENE-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "JVGLTYREYAQQMZ-NHDPSOOVSA-N", "inchi": "InChI=1S/C19H18N4O/c24-19(23-21-11-13-6-2-1-3-7-13)17-10-15-14-8-4-5-9-16(14)22-18(15)12-20-17/h1-9,11,17,20,22H,10,12H2,(H,23,24)/b21-11-", "smiles": "O=C(N\\N=C/c1ccccc1)C2Cc3c(CN2)[nH]c4ccccc34"}, {"compound_id": 3217781, "pref_name": "ZINC03308327", "inchikey": "ZUQUKAZRAFLJAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO3/c1-6-3-8(11)4-7(2)10(6)14-5-9(12)13/h3-4H,5H2,1-2H3,(H,12,13)", "smiles": "Cc1cc(Cl)cc(C)c1OCC([O-])=O"}, {"compound_id": 3457467, "pref_name": "1-(2-METHYLPHENYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "AIHJBULSHYHADE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N9O2S/c1-18-6-3-4-8-21(18)32-27(38)33-23-14-20-22(15-24(23)37-12-10-36(2)11-13-37)30-17-31-26(20)40-28-35-34-25(39-28)19-7-5-9-29-16-19/h3-9,14-17H,10-13H2,1-2H3,(H2,32,33,38)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=O)Nc6ccccc6C"}, {"compound_id": 3207087, "pref_name": "2-[4-(3,4-DICHLOROPHENYL)-1,3-THIAZOL-2-YL]ACETONITRILE", "inchikey": "QUKXPETXDIENML-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6Cl2N2S/c12-8-2-1-7(5-9(8)13)10-6-16-11(15-10)3-4-14/h1-2,5-6H,3H2", "smiles": "C1=CC(=C(C=C1C2=CSC(=N2)CC#N)Cl)Cl"}, {"compound_id": 3449998, "pref_name": "1-(CYANOMETHOXY)-4-MESITYL-2,2-DIMETHYL-5-OXO-2,5-DIHYDRO-1H-PYRROL-3-YL 3,3-DIMETHYLBUTANOATE", "inchikey": "KTKOVAPAYIFYFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O4/c1-14-11-15(2)18(16(3)12-14)19-20(29-17(26)13-22(4,5)6)23(7,8)25(21(19)27)28-10-9-24/h11-12H,10,13H2,1-8H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C(C)(C)N(OCC#N)C2=O)c(C)c1"}, {"compound_id": 3207873, "pref_name": "(4-AMINO-2-CHLOROPHENYL)PHENYLACETONITRILE", "inchikey": "ISOPQUKKXCXJIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11ClN2/c15-14-8-11(17)6-7-12(14)13(9-16)10-4-2-1-3-5-10/h1-8,13H,17H2", "smiles": "N#CC(C=1C=CC=CC1)C2=CC=C(N)C=C2Cl"}, {"compound_id": 3233929, "pref_name": "3,5-DIHYDROXY-4,6,6-TRIS(3-METHYLBUT-2-EN-1-YL)-2-(2-METHYLPROPANOYL)CYCLOHEXA-2,4-DIEN-1-ONE", "inchikey": "UNCDMWKTFLUPHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3", "smiles": "CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O"}, {"compound_id": 3430319, "pref_name": "CYCLOPENTYL-[2-(4-METHANESULFONYLPHENYL)-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]AMINE ", "inchikey": "GXHXLOMQBVIGJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18F3N3O2S/c1-26(24,25)13-8-6-11(7-9-13)16-22-14(17(18,19)20)10-15(23-16)21-12-4-2-3-5-12/h6-10,12H,2-5H2,1H3,(H,21,22,23)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NC3CCCC3)cc(n2)C(F)(F)F"}, {"compound_id": 3450080, "pref_name": "METAZACHLOR", "inchikey": "STEPQTYSZVCJPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3", "smiles": "Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl"}, {"compound_id": 3223568, "pref_name": "2-(2-FLUOROPHENYL)-3-OXOBUTYRONITRILE", "inchikey": "AMRZXBJBTQMMOR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8FNO/c1-7(13)9(6-12)8-4-2-3-5-10(8)11/h2-5,9H,1H3", "smiles": "N#CC(C(=O)C)C=1C=CC=CC1F"}, {"compound_id": 3450709, "pref_name": "3-PHENYL 5-(P-TOLYL)-6-CARBETHOXY-2-CYCLOHEXEN-1-ONE", "inchikey": "MEQUMZWBOYZVSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22O3/c1-3-25-22(24)21-19(17-11-9-15(2)10-12-17)13-18(14-20(21)23)16-7-5-4-6-8-16/h4-12,14,19,21H,3,13H2,1-2H3", "smiles": "CCOC(=O)C1C(CC(=CC1=O)c2ccccc2)c3ccc(C)cc3"}, {"compound_id": 3197423, "pref_name": "2-TETRADECYLOCTADECYL OCTANOATE", "inchikey": "AYXOLCSDTLRHLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C40H80O2/c1-4-7-10-13-15-17-19-21-22-24-26-28-31-33-36-39(38-42-40(41)37-34-29-12-9-6-3)35-32-30-27-25-23-20-18-16-14-11-8-5-2/h39H,4-38H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)CCCCCCC"}, {"compound_id": 3195737, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, HEXADECYL ESTER", "inchikey": "ZNAOFAIBVOMLPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3/h2,4-18H2,1,3H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3232586, "pref_name": "9,10-ANTHRACENEDIONE, 1-(BUTYLAMINO)-", "inchikey": "AHOSCUOPPDQVDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO2/c1-2-3-11-19-15-10-6-9-14-16(15)18(21)13-8-5-4-7-12(13)17(14)20/h4-10,19H,2-3,11H2,1H3", "smiles": "CCCCNc1cccc2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3436597, "pref_name": "(2S)-2,3-BIS(4-HYDROXYPHENYL)SUCCINONITRILE", "inchikey": "CVYGUAJDEHYTCH-AAFJCEBUSA-N", "inchi": "InChI=1S/C16H12N2O2/c17-9-15(11-1-5-13(19)6-2-11)16(10-18)12-3-7-14(20)8-4-12/h1-8,15-16,19-20H/t15-,16?/m1/s1", "smiles": "Oc1ccc(cc1)[C@@H](C#N)C(C#N)c2ccc(O)cc2"}, {"compound_id": 2318894, "pref_name": "PILOCARPINE NITRATE", "inchikey": "PRZXEPJJHQYOGF-GNAZCLTHSA-N", "inchi": "InChI=1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H,2,3,4)/t8-,10-;/m0./s1", "smiles": "CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=[N+]([O-])O"}, {"compound_id": 3256875, "pref_name": "2-(ETHYLTHIO)BUTANE", "inchikey": "JFNGZXUPUVUYST-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14S/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3", "smiles": "S(CC)C(C)CC"}, {"compound_id": 2127360, "pref_name": "MIDODRINE", "inchikey": "PTKSEFOSCHHMPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)", "smiles": "COc1ccc(OC)c(C(O)CNC(=O)CN)c1"}, {"compound_id": 3251038, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(5-CHLORO-2-METHYLPHENYL)-3-HYDROXY-", "inchikey": "XZOACPDZZYNJER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClNO2/c1-11-6-7-14(19)10-16(11)20-18(22)15-8-12-4-2-3-5-13(12)9-17(15)21/h2-10,21H,1H3,(H,20,22)", "smiles": "Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O"}, {"compound_id": 3219071, "pref_name": "5-PHENYLPENTAN-2-OL", "inchikey": "ZFVFQRLBTBBQSK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-4,7-8,10,12H,5-6,9H2,1H3", "smiles": "CC(O)CCCc1ccccc1"}, {"compound_id": 3439938, "pref_name": "N-(3,5-DIMETHYLPYRAZOLE-4-YL)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "KKDQHUYEPCOWIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O/c1-7-10(8(2)15-14-7)13-11(16)9-3-5-12-6-4-9/h3-6H,1-2H3,(H,13,16)(H,14,15)", "smiles": "Cc1n[nH]c(C)c1NC(=O)c2ccncc2"}, {"compound_id": 3228468, "pref_name": "1,3-DIOXOLANE, 2-(PHENYLMETHYL)-", "inchikey": "SSZACLYPEFCREM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5,10H,6-8H2", "smiles": "C1COC(Cc2ccccc2)O1"}, {"compound_id": 2126065, "pref_name": "BRADANICLINE", "inchikey": "OXKRFEWMSWPKKV-GHTZIAJQSA-N", "inchi": "InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1", "smiles": "O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1"}, {"compound_id": 3240167, "pref_name": "2,5-DIBROMOBIPHENYL (PBB 9)", "inchikey": "MHQCPXUMZCNOSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H", "smiles": "BrC1=CC(=C(Br)C=C1)C1=CC=CC=C1"}, {"compound_id": 3233312, "pref_name": "3-(2-(PIPERIDIN-1-YL)ETHOXY)-1,2-BENZISOTHIAZOLE", "inchikey": "MSIQTUORZDHNAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2OS/c1-4-8-16(9-5-1)10-11-17-14-12-6-2-3-7-13(12)18-15-14/h2-3,6-7H,1,4-5,8-11H2", "smiles": "C(CN1CCCCC1)Oc1nsc2c1cccc2"}, {"compound_id": 3451339, "pref_name": "4-(2,5-DIMETHYL-1H-PYRROL-1-YL)-N'-(DIPHENYLMETHYLENE)BENZOHYDRAZIDE", "inchikey": "FZPJTIQMUVBPAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23N3O/c1-19-13-14-20(2)29(19)24-17-15-23(16-18-24)26(30)28-27-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-18H,1-2H3,(H,28,30)", "smiles": "Cc1ccc(C)n1c2ccc(cc2)C(=O)NN=C(c3ccccc3)c4ccccc4"}, {"compound_id": 3456667, "pref_name": "1,1,1-TRIFLUORO-3-(PERCHLOROPHENYLTHIO)PROPAN-2-ONE", "inchikey": "IGUVZQDUTNUHEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H2Cl5F3OS/c10-3-4(11)6(13)8(7(14)5(3)12)19-1-2(18)9(15,16)17/h1H2", "smiles": "FC(F)(F)C(=O)CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3441720, "pref_name": "6-CHLORO-N-(3-IODO-4-METHYLPHENYL)-PYRAZINE-2-CARBOXAMIDE", "inchikey": "PVADVGOEETXCEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClIN3O/c1-7-2-3-8(4-9(7)14)16-12(18)10-5-15-6-11(13)17-10/h2-6H,1H3,(H,16,18)", "smiles": "Cc1ccc(NC(=O)c2cncc(Cl)n2)cc1I"}, {"compound_id": 3434023, "pref_name": "(5-(3-CHLOROPHENYL)FURAN-2-YL)METHYL 2-CHLOROBENZOYLCARBAMATE", "inchikey": "QGUPAOCEAXSEQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl2NO4/c20-13-5-3-4-12(10-13)17-9-8-14(26-17)11-25-19(24)22-18(23)15-6-1-2-7-16(15)21/h1-10H,11H2,(H,22,23,24)", "smiles": "Clc1cccc(c1)c2oc(COC(=O)NC(=O)c3ccccc3Cl)cc2"}, {"compound_id": 3212568, "pref_name": "(2,3-DIMETHYLPROPYL)-DIMETHYLCHLOROSILANE", "inchikey": "AJNBBVTVDUXJNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17ClSi/c1-5-7(2)6-9(3,4)8/h7H,5-6H2,1-4H3", "smiles": "CCC(C)C[Si](C)(C)Cl"}, {"compound_id": 3435826, "pref_name": "2-(2-CARBOXYPHENYLSULFANYL)-N-(4-BROMOPHENYL)ACETAMIDE", "inchikey": "XHIZNXIJXZFFSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12BrNO3S/c16-10-5-7-11(8-6-10)17-14(18)9-21-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)", "smiles": "OC(=O)c1ccccc1SCC(=O)Nc2ccc(Br)cc2"}, {"compound_id": 3431035, "pref_name": "2-BROMOETHANOL", "inchikey": "LDLCZOVUSADOIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2", "smiles": "OCCBr"}, {"compound_id": 3427880, "pref_name": "1-(2,6-DICHLORO-PHENYL)-5-(2,4-DIFLUORO-PHENYL)-2-OXO-1,2,3,4-TETRAHYDRO-QUINAZOLINE-7-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "WHISBCGJLLBHTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14Cl2F2N2O3/c1-31-21(29)11-7-14(13-6-5-12(25)9-18(13)26)15-10-27-22(30)28(19(15)8-11)20-16(23)3-2-4-17(20)24/h2-9H,10H2,1H3,(H,27,30)", "smiles": "COC(=O)c1cc2N(C(=O)NCc2c(c1)c3ccc(F)cc3F)c4c(Cl)cccc4Cl"}, {"compound_id": 3457156, "pref_name": "PROPYL 4-(3-(TRIFLUOROMETHYL)PHENYLSULFONAMIDO)BENZOATE", "inchikey": "IPKGZNFHMGRUTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F3NO4S/c1-2-10-25-16(22)12-6-8-14(9-7-12)21-26(23,24)15-5-3-4-13(11-15)17(18,19)20/h3-9,11,21H,2,10H2,1H3", "smiles": "CCCOC(=O)c1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)cc1"}, {"compound_id": 3240398, "pref_name": "METETHOHEPTAZINE AND ITS SALTS", "inchikey": "BOSULDNQDJLKKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO2/c1-4-20-16(19)17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3", "smiles": "CCOC(=O)C1(CCCN(C)CC1C)c2ccccc2"}, {"compound_id": 3428956, "pref_name": "1-(4-CHLORO-PHENYL)-2-IMIDAZOL-1-YL-ETHANONE ", "inchikey": "PWFVNVYRKXDPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClN2O/c12-10-3-1-9(2-4-10)11(15)7-14-6-5-13-8-14/h1-6,8H,7H2", "smiles": "Clc1ccc(cc1)C(=O)Cn2ccnc2"}, {"compound_id": 3452274, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-9A,11A-DIMETHYL-1-(PIPERIDINE-1-CARBONYL)-3,3A,3B,4,5,8,9,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDIN-7(2H)-ONE", "inchikey": "BYQVVFSIVTYXEA-VPOPLMJOSA-N", "inchi": "InChI=1S/C24H36N2O2/c1-23-11-9-19-17(15-25-21-14-16(27)8-10-24(19,21)2)18(23)6-7-20(23)22(28)26-12-4-3-5-13-26/h14,17-20,25H,3-13,15H2,1-2H3/t17-,18-,19-,20+,23-,24+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)N5CCCCC5"}, {"compound_id": 3261071, "pref_name": "ACETIC ACID, CHLORO-, BUTYL ESTER", "inchikey": "YJRGMUWRPCPLNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3", "smiles": "CCCCOC(=O)CCl"}, {"compound_id": 3458997, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-((R)-2-MERCAPTOHEXANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "FYKGXPQHPALQCK-OZAIVSQSSA-N", "inchi": "InChI=1S/C27H34N2O4S/c1-2-3-11-23(34)24(30)29-27(16-7-8-17-27)26(33)28-22(25(31)32)18-19-12-14-21(15-13-19)20-9-5-4-6-10-20/h4-6,9-10,12-15,22-23,34H,2-3,7-8,11,16-18H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t22?,23-/m1/s1", "smiles": "CCCC[C@@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 3230510, "pref_name": "6-CHLORO-3-NITROPYRIDIN-2-YLAMINE", "inchikey": "WERABQRUGJIMKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClN3O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H,(H2,7,8)", "smiles": "Nc1nc(Cl)ccc1[N+](=O)[O-]"}, {"compound_id": 3238132, "pref_name": "DISODIUM 3,3'-((3,3'-DIMETHYL(1,1'-BIPHENYL)-4,4'-DIYL)BIS(AZO)BIS(4-AMINONAPHTHALENE-1-SULPHONATE)", "inchikey": "SUXCALIDMIIJCK-UHFFFAOYSA-L", "inchi": "InChI=1/C34H28N6O6S2.2Na/c1-19-15-21(11-13-27(19)37-39-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)35)22-12-14-28(20(2)16-22)38-40-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)36;;/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(N=NC=2C=CC(=CC2C)C3=CC=C(N=NC=4C=C(C=5C=CC=CC5C4N)S(=O)(=O)[O-])C(=C3)C)=C(N)C=6C=CC=CC61"}, {"compound_id": 3434582, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 2-(4-CHLOROPHENYL)ACETATE", "inchikey": "NBEWMIIESWFUSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24ClNO4/c1-15-3-4-16(2)20(13-15)22-23(25(27-24(22)30)11-9-19(28)10-12-25)31-21(29)14-17-5-7-18(26)8-6-17/h3-8,13H,9-12,14H2,1-2H3,(H,27,30)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)Cc3ccc(Cl)cc3)C4(CCC(=O)CC4)NC2=O"}, {"compound_id": 3227189, "pref_name": "1,3,5-TRIAZINE", "inchikey": "JIHQDMXYYFUGFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H", "smiles": "c1ncncn1"}, {"compound_id": 3256748, "pref_name": "DIOSCIN", "inchikey": "VNONINPVFQTJOC-IOJPLSKKSA-N", "inchi": "InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27?,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1"}, {"compound_id": 3217024, "pref_name": "2,3-DIPHENYLPROPYLAMINE", "inchikey": "RHRYWWVGUVEZRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17N/c16-12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15H,11-12,16H2", "smiles": "NCC(C=1C=CC=CC1)CC=2C=CC=CC2"}, {"compound_id": 3230827, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 21 EO", "inchikey": "OAYIGOOZRMSBJX-OUKQBFOZSA-N", "inchi": "InChI=1S/C60H121NO21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-62-21-23-64-25-27-66-29-31-68-33-35-70-37-39-72-41-43-74-45-47-76-49-51-78-53-55-80-57-59-82-60-58-81-56-54-79-52-50-77-48-46-75-44-42-73-40-38-71-36-34-69-32-30-67-28-26-65-24-22-63-20-18-61/h12-13H,2-11,14-61H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3446452, "pref_name": "4-(7-METHOXY-4-PHENYL-1,8-NAPHTHYRIDIN-2-YL)MORPHOLINE", "inchikey": "CITCGGIDAOCOGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O2/c1-23-18-8-7-15-16(14-5-3-2-4-6-14)13-17(20-19(15)21-18)22-9-11-24-12-10-22/h2-8,13H,9-12H2,1H3", "smiles": "COc1ccc2c(cc(nc2n1)N3CCOCC3)c4ccccc4"}, {"compound_id": 2319262, "pref_name": "CAFFEINE, CITRATED", "inchikey": "RCQXSQPPHJPGOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3245139, "pref_name": "3-[1,3,3,3-TETRAMETHYL-1-[(TRIMETHYLSILYL)OXY]DISILOXANYL]PROPYL HYDROGEN SULPHATE", "inchikey": "WWBXNMFJCHSXQW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H28O6SSi3/c1-18(2,3)15-20(7,16-19(4,5)6)10-8-9-14-17(11,12)13/h8-10H2,1-7H3,(H,11,12,13)", "smiles": "C[Si](C)(C)O[Si](C)(CCCOS(=O)(=O)O)O[Si](C)(C)C"}, {"compound_id": 3230398, "pref_name": "CLINDAMYCINSULFOXID", "inchikey": "XSLGFIQRVCXUEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)", "smiles": "CCCC1CC(N(C)C1)C(=O)NC(C(C)Cl)C1OC(C(O)C(O)C1O)S(C)=O"}, {"compound_id": 3219465, "pref_name": "BENZENE-1,3,5-TRICARBONYL TRICHLORIDE", "inchikey": "UWCPYKQBIPYOLX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H3Cl3O3/c10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15/h1-3H", "smiles": "O=C(Cl)C=1C=C(C=C(C1)C(=O)Cl)C(=O)Cl"}, {"compound_id": 3251927, "pref_name": "TRIS(P-TOLYL)ANTIMONY", "inchikey": "ABFAUGNOBBCFOA-UHFFFAOYSA-N", "inchi": "InChI=1S/3C7H7.Sb/c3*1-7-5-3-2-4-6-7;/h3*3-6H,1H3;", "smiles": "CC1=CC=C(C=C1)[Sb](C1=CC=C(C)C=C1)C1=CC=C(C)C=C1"}, {"compound_id": 3252398, "pref_name": "AMMONIUM (1S-ENDO)-[3-BROMO-7,7-DIMETHYL-2-OXOBICYCLO[2.2.1]HEPT-1-YL]METHANESULPHONATE", "inchikey": "ARLPLMVJWOUPSH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15BrO4S.H3N/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H3", "smiles": "[NH4+].CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2Br"}, {"compound_id": 3228073, "pref_name": "16,17-ANDROSTENE-3-OL", "inchikey": "KRVXMNNRSSQZJP-LOVVWNRFSA-N", "inchi": "InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2"}, {"compound_id": 3199841, "pref_name": "N-[3-[(3-AMINOPROPYL)METHYLAMINO]PROPYL]STEARAMIDE", "inchikey": "LAMMBWGFDKMRLU-UHFFFAOYSA-N", "inchi": "InChI=1/C25H53N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(29)27-22-19-24-28(2)23-18-21-26/h3-24,26H2,1-2H3,(H,27,29)", "smiles": "O=C(NCCCN(C)CCCN)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3193878, "pref_name": "CYCLOHEXANE, 1-METHYL-4-(1-METHYLETHYLIDENE)-", "inchikey": "OLZFGHOLNXRJEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h9H,4-7H2,1-3H3", "smiles": "CC1CCC(CC1)=C(C)C"}, {"compound_id": 3429915, "pref_name": "ISOORIENTIN", "inchikey": "ODBRNZZJSYPIDI-VJXVFPJBSA-N", "inchi": "InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)c(O)c4"}, {"compound_id": 3428731, "pref_name": "SID581736 ", "inchikey": "ZRCXWSWJMWWTFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O/c1-21(2)10-9-19-13-7-8-14-17-16(13)18(23)12-5-3-4-6-15(12)22(17)11-20-14/h3-8,11,19H,9-10H2,1-2H3", "smiles": "CN(C)CCNc1ccc2ncn3c4ccccc4C(=O)c1c23"}, {"compound_id": 3194014, "pref_name": "DIBUTYL TARTRATE", "inchikey": "PCYQQSKDZQTOQG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O6/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h9-10,13-14H,3-8H2,1-2H3", "smiles": "O=C(OCCCC)C(O)C(O)C(=O)OCCCC"}, {"compound_id": 3227864, "pref_name": "2-[[3-(DIMETHYLAMINO)PROPYL](2-METHYLPROPYL)AMINO]ETHANOL", "inchikey": "UQGNDJPSAUABLC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H26N2O/c1-11(2)10-13(8-9-14)7-5-6-12(3)4/h11,14H,5-10H2,1-4H3", "smiles": "OCCN(CCCN(C)C)CC(C)C"}, {"compound_id": 2320545, "pref_name": "ENCENICLINE HYDROCHLORIDE", "inchikey": "OIJYTJGIDVTCFF-ZOWNYOTGSA-N", "inchi": "InChI=1S/C16H17ClN2OS.ClH/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19;/h1-3,8,10,13H,4-7,9H2,(H,18,20);1H/t13-;/m0./s1", "smiles": "Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1"}, {"compound_id": 3433768, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2,3-DIMETHYLPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)THIAZOLE.", "inchikey": "BSMJCSXIYSVCQC-SMOVNBQISA-N", "inchi": "InChI=1S/C16H17ClN6O2S/c1-10-4-3-5-13(11(10)2)20-21-15(23(24)25)14-18-6-7-22(14)9-12-8-19-16(17)26-12/h3-5,8,18H,6-7,9H2,1-2H3/b15-14+,21-20+", "smiles": "Cc1cccc(N=N\\C(=C/2\\NCCN2Cc3cnc(Cl)s3)\\[N+](=O)[O-])c1C"}, {"compound_id": 3429983, "pref_name": "1-(2-NITROPHENETHYL)-3-(THIAZOL-2-YL)THIOUREA ", "inchikey": "ZJQTWNNDEJVWAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4O2S2/c17-16(18)10-4-2-1-3-9(10)5-6-13-11(19)15-12-14-7-8-20-12/h1-4,7-8H,5-6H2,(H2,13,14,15,19)", "smiles": "[O-][N+](=O)c1ccccc1CCNC(=S)Nc2nccs2"}, {"compound_id": 3452027, "pref_name": "1-(4-CHLROBUTYL)-5-NITRO-2-(PERFLUOROETHYL)-1HBENZIMIDAZOLE", "inchikey": "QYKKXKFWHXDJPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClF5N3O2/c13-4-1-5-20-9-3-2-7(21(22)23)6-8(9)19-10(20)11(14,15)12(16,17)18/h2-3,6H,1,4-5H2", "smiles": "[O-][N+](=O)c1ccc2c(c1)nc(n2CCCCl)C(F)(F)C(F)(F)F"}, {"compound_id": 2126750, "pref_name": "FLUPHENAZINE", "inchikey": "PLDUPXSUYLZYBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2", "smiles": "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"}, {"compound_id": 3457813, "pref_name": "2-CYCLOHEXYLIDENE-N-(4-METHYLPHENYL)HYDRAZINE CARBOXAMIDE", "inchikey": "NJJJJEKLQQGYNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O/c1-11-7-9-12(10-8-11)15-14(18)17-16-13-5-3-2-4-6-13/h7-10H,2-6H2,1H3,(H2,15,17,18)", "smiles": "Cc1ccc(NC(=O)NN=C2CCCCC2)cc1"}, {"compound_id": 3451705, "pref_name": "3-CHLORO-4-(2-CHLORO-QUINOLINE-3-YL)-1-PHENYL-AZETIDIN-2-ONE", "inchikey": "ONTRUZVWCWGMEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2N2O/c19-15-16(22(18(15)23)12-7-2-1-3-8-12)13-10-11-6-4-5-9-14(11)21-17(13)20/h1-10,15-16H", "smiles": "ClC1C(N(C1=O)c2ccccc2)c3cc4ccccc4nc3Cl"}, {"compound_id": 3252797, "pref_name": "2-IMIDAZOLIDINETHIONE, 1-BUTYL-", "inchikey": "CUKQFZDGLCFERQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2S/c1-2-3-5-9-6-4-8-7(9)10/h2-6H2,1H3,(H,8,10)", "smiles": "CCCCN1CCNC1=S"}, {"compound_id": 3211201, "pref_name": "NONENE", "inchikey": "IICQZTQZQSBHBY-HWKANZROSA-N", "inchi": "InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3,5H,4,6-9H2,1-2H3/b5-3+", "smiles": "CCCCCCC=CC"}, {"compound_id": 3440988, "pref_name": "[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YL-PROPYL]BENZYLAMINE", "inchikey": "BJSDUMXLGOEJOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N4/c19-16-6-7-17(18(20)8-16)15(11-24-13-22-12-23-24)10-21-9-14-4-2-1-3-5-14/h1-8,12-13,15,21H,9-11H2", "smiles": "Clc1ccc(C(CNCc2ccccc2)Cn3cncn3)c(Cl)c1"}, {"compound_id": 3217528, "pref_name": "ETHYL 4-CHLORO-2-(METHOXYIMINO)-3-OXOBUTYRATE", "inchikey": "QQTHNMBPRSXIHX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10ClNO4/c1-3-13-7(11)6(9-12-2)5(10)4-8/h3-4H2,1-2H3", "smiles": "O=C(OCC)C(=NOC)C(=O)CCl"}, {"compound_id": 3225622, "pref_name": "2-[4-[(2-CHLORO-4-NITROPHENYL)AZO]-N-(2-CYANOETHYL)-3-METHYLANILINO]ETHYL BENZOATE", "inchikey": "WHPIKYRFNMHMKN-UHFFFAOYSA-N", "inchi": "InChI=1/C25H22ClN5O4/c1-18-16-20(8-10-23(18)28-29-24-11-9-21(31(33)34)17-22(24)26)30(13-5-12-27)14-15-35-25(32)19-6-3-2-4-7-19/h2-4,6-11,16-17H,5,13-15H2,1H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C(=C1)C)CCOC(=O)C=3C=CC=CC3"}, {"compound_id": 3448399, "pref_name": "S,S'-4-[2-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]-BIS(BENZENETHIOSULFONATE)HYDROGEN OXALATE", "inchikey": "BYWNZAMTMCOAQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO4S4.C2H2O4/c1-19(2)13-16(14-24-26(20,21)17-9-5-3-6-10-17)15-25-27(22,23)18-11-7-4-8-12-18;3-1(4)2(5)6/h3-12,16H,13-15H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CC(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c2ccccc2.OC(=O)C(=O)O"}, {"compound_id": 3431682, "pref_name": "3-PHENYL-6-(1H-PYRROL-2-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "UYWWZODCUSVQOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4/c1-2-5-12(6-3-1)15-9-19-16-10-18-14(11-20(15)16)13-7-4-8-17-13/h1-11,17H", "smiles": "c1ccc(cc1)c2cnc3cnc(cn23)c4ccc[nH]4"}, {"compound_id": 3217625, "pref_name": "2,2',3,3',4,5,5',6'-OCTACHLOROBIPHENYL", "inchikey": "HJBYDWKNARZTMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl8/c13-4-1-3(8(16)12(20)11(4)19)7-9(17)5(14)2-6(15)10(7)18/h1-2H", "smiles": "ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl"}, {"compound_id": 3208171, "pref_name": "21-[(2,3,4,6-TETRA-O-ACETYL-A-D-GLUCOPYRANOSYL)OXY]PREGN-4-ENE-3,20-DIONE", "inchikey": "PUCKSOHSQOODDS-QQHFTRTASA-N", "inchi": "InChI=1/C35H48O12/c1-18(36)42-17-29-30(44-19(2)37)31(45-20(3)38)32(46-21(4)39)33(47-29)43-16-28(41)27-10-9-25-24-8-7-22-15-23(40)11-13-34(22,5)26(24)12-14-35(25,27)6/h15,24-27,29-33H,7-14,16-17H2,1-6H3", "smiles": "O=C(OCC1OC(OCC(=O)C2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3225289, "pref_name": "8-(BUTAN-2-YL)QUINOLINE", "inchikey": "UNHPNXMTAQYTRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-3-10(2)12-8-4-6-11-7-5-9-14-13(11)12/h4-10H,3H2,1-2H3", "smiles": "CCC(C)c1cccc2cccnc12"}, {"compound_id": 3244297, "pref_name": "PHENOL, 2-AMINO-3,4-DIMETHYL-", "inchikey": "ISKXCVCGYJQVMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-5-3-4-7(10)8(9)6(5)2/h3-4,10H,9H2,1-2H3", "smiles": "Cc1ccc(O)c(N)c1C"}, {"compound_id": 3201825, "pref_name": "ETHYL ISOBUTYRYLACETATE", "inchikey": "XCLDSQRVMMXWMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-4-11-8(10)5-7(9)6(2)3/h6H,4-5H2,1-3H3", "smiles": "CCOC(=O)CC(=O)C(C)C"}, {"compound_id": 3209463, "pref_name": "3-AMINO-4-CHLOROBENZENESULPHONAMIDE", "inchikey": "OIWCPLBCWJUCMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H2,9,10,11)", "smiles": "Nc1cc(ccc1Cl)S(=O)(=O)N"}, {"compound_id": 3203417, "pref_name": "BUTANAMIDE, N-(3-HYDROXYPHENYL)-3-OXO-", "inchikey": "NEHVFMRVVFBITB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-7(12)5-10(14)11-8-3-2-4-9(13)6-8/h2-4,6,13H,5H2,1H3,(H,11,14)", "smiles": "CC(=O)CC(=O)Nc1cc(O)ccc1"}, {"compound_id": 3207663, "pref_name": "BIFLURANOL", "inchikey": "RDVXUHOSYIBGBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18F2O2/c1-3-13(12-5-7-17(21)15(19)9-12)10(2)11-4-6-16(20)14(18)8-11/h4-10,13,20-21H,3H2,1-2H3", "smiles": "CCC(C(C)c1ccc(O)c(F)c1)c2ccc(O)c(F)c2"}, {"compound_id": 3202954, "pref_name": "BF 352-23", "inchikey": "FBYYIBNYONAZCU-UHFFFAOYSA-N", "smiles": "CC(O)(C=C)C(=O)NC1=CC(Cl)=CC(Cl)=C1"}, {"compound_id": 3459544, "pref_name": "[GENISTEIN-7-O-(6''-O-E-CAFFEOYL-BETA-D-GLUCOPYRANOSIDE)", "inchikey": "BKEBCFOVVYCSFF-LKCCXEKDSA-N", "inchi": "InChI=1S/C30H26O13/c31-16-5-3-15(4-6-16)18-12-40-22-11-17(10-21(34)25(22)26(18)36)42-30-29(39)28(38)27(37)23(43-30)13-41-24(35)8-2-14-1-7-19(32)20(33)9-14/h1-12,23,27-34,37-39H,13H2/b8-2+/t23-,27-,28+,29-,30-/m1/s1", "smiles": "O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)O[C@@H](Oc3cc(O)c4C(=O)C(=COc4c3)c5ccc(O)cc5)[C@H](O)[C@H]1O"}, {"compound_id": 3428311, "pref_name": "2-BENZYL-4-METHOXYNAPHTHALEN-1-OL ", "inchikey": "BXJUPAXCTNMRIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O2/c1-20-17-12-14(11-13-7-3-2-4-8-13)18(19)16-10-6-5-9-15(16)17/h2-10,12,19H,11H2,1H3", "smiles": "COc1cc(Cc2ccccc2)c(O)c3ccccc13"}, {"compound_id": 3255109, "pref_name": "4-DIETHYLAMINOPHENOL", "inchikey": "INDIALLCZKIHFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-3-11(4-2)9-5-7-10(12)8-6-9/h5-8,12H,3-4H2,1-2H3", "smiles": "CCN(CC)c1ccc(O)cc1"}, {"compound_id": 3209674, "pref_name": "(2-(METHYLTHIO)ETHYL)AMINE", "inchikey": "CYWGSFFHHMQKET-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3", "smiles": "CSCC[NH3+]"}, {"compound_id": 3207357, "pref_name": "1,1-DIMETHYLINDAN-5,6-DIOL", "inchikey": "WITVSXXDJMKFFE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-11(2)4-3-7-5-9(12)10(13)6-8(7)11/h5-6,12-13H,3-4H2,1-2H3", "smiles": "OC=1C=C2C(=CC1O)C(C)(C)CC2"}, {"compound_id": 3427044, "pref_name": "ALOE-EMODIN", "inchikey": "YDQWDHRMZQUTBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2", "smiles": "OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1"}, {"compound_id": 3257664, "pref_name": "4-(TRIFLUOROMETHYL)PHENYLGLYCOLIC ACID", "inchikey": "SDGXYUQKJPFLDG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7F3O3/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7,13H,(H,14,15)", "smiles": "O=C(O)C(O)C1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3242041, "pref_name": "(9Z,11R,12Z)-11-[(2R)-2-[[(4S)-4-AMINO-4-CARBOXYBUTANOYL]AMINO]-3-(CARBOXYMETHYLAMINO)-3-OXOPROPYL]SULFANYLPEROXYOCTADECA-9,12-DIENOIC ACID", "inchikey": "VQJMATDSMKWHGW-JCQSMXKYSA-N", "inchi": "InChI=1S/C28H47N3O10S/c1-2-3-4-8-11-14-21(15-12-9-6-5-7-10-13-16-25(33)34)40-41-42-20-23(27(37)30-19-26(35)36)31-24(32)18-17-22(29)28(38)39/h11-12,14-15,21-23H,2-10,13,16-20,29H2,1H3,(H,30,37)(H,31,32)(H,33,34)(H,35,36)(H,38,39)/b14-11-,15-12-/t21-,22+,23+/m1/s1", "smiles": "CCCCC/C=C[C@H](/C=CCCCCCCCC(=O)O)OOSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O"}, {"compound_id": 3211006, "pref_name": "PROLIGESTONE", "inchikey": "YDVNWTDVKVVFKN-HHRDFERRSA-N", "inchi": "InChI=1/C23H32O4/c1-4-20-26-22(14(2)24)11-12-23(27-20)19-8-5-15-13-16(25)6-7-17(15)18(19)9-10-21(22,23)3/h13,17-20H,4-12H2,1-3H3", "smiles": "O=C1C=C2CCC3C(CCC4(C)C5(OC(OC34CC5)CC)C(=O)C)C2CC1"}, {"compound_id": 3459335, "pref_name": "6-((1-(4-FLUOROPHENYL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-6H-INDOLO[2,3-B]QUINOXALINE", "inchikey": "GGRRQQQJCVRIFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15FN6/c24-15-9-11-17(12-10-15)30-14-16(27-28-30)13-29-21-8-4-1-5-18(21)22-23(29)26-20-7-3-2-6-19(20)25-22/h1-12,14H,13H2", "smiles": "Fc1ccc(cc1)n2cc(Cn3c4ccccc4c5nc6ccccc6nc35)nn2"}, {"compound_id": 2124447, "pref_name": "LENALIDOMIDE", "inchikey": "GOTYRUGSSMKFNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)", "smiles": "Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O"}, {"compound_id": 3431133, "pref_name": "2,6-BIS(4-FLUOROBENZYLIDENE)CYCLOHEXANONE ", "inchikey": "STPNBQOTKFPYEG-UNZYHPAISA-N", "inchi": "InChI=1S/C20H16F2O/c21-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)23)13-15-6-10-19(22)11-7-15/h4-13H,1-3H2/b16-12+,17-13+", "smiles": "Fc1ccc(\\C=C\\2/CCC\\C(=C/c3ccc(F)cc3)\\C2=O)cc1"}, {"compound_id": 3232773, "pref_name": "3-METHYL-3-BUTENYL 2-METHYLCROTONATE", "inchikey": "LMPCYQLIAVCCCL-WEVVVXLNSA-N", "inchi": "InChI=1/C10H16O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5H,2,6-7H2,1,3-4H3", "smiles": "O=C(OCCC(=C)C)C(=CC)C"}, {"compound_id": 2321760, "pref_name": "SODIUM IODIDE I 131", "inchikey": "FVAUCKIRQBBSSJ-LAIFMVDKSA-M", "inchi": "InChI=1S/HI.Na/h1H;/q;+1/p-1/i1+4;", "smiles": "[131I-].[Na+]"}, {"compound_id": 3241331, "pref_name": "SODIUM 6-METHYL-2'-[4-[[2-OXO-1-[(PHENYLAMINO)CARBONYL]PROPYL]AZO]PHENYL][2,6'-BIBENZOTHIAZOLE]-7-SULPHONATE", "inchikey": "UOCPPEFICVBBME-UHFFFAOYSA-M", "inchi": "InChI=1/C31H23N5O5S3.Na/c1-17-8-14-24-27(28(17)44(39,40)41)43-31(34-24)20-11-15-23-25(16-20)42-30(33-23)19-9-12-22(13-10-19)35-36-26(18(2)37)29(38)32-21-6-4-3-5-7-21;/h3-16,26H,1-2H3,(H,32,38)(H,39,40,41);/q;+1/p-1", "smiles": "[Na+].O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(C=C2)C3=NC4=CC=C(C=C4S3)C5=NC=6C=CC(=C(C6S5)S(=O)(=O)[O-])C)C(=O)C"}, {"compound_id": 3208237, "pref_name": "2-ISOBUTYLCYCLOHEXAN-1-ONE", "inchikey": "UHXYDASYYVBDHP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-8(2)7-9-5-3-4-6-10(9)11/h8-9H,3-7H2,1-2H3", "smiles": "O=C1CCCCC1CC(C)C"}, {"compound_id": 3446249, "pref_name": "(Z)-5-(4-(2-(2,4-DICHLOROPHENOXY)ETHOXY)BENZYLIDENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "DPHBLBRFFHICSR-SXGWCWSVSA-N", "inchi": "InChI=1S/C18H13Cl2NO4S/c19-12-3-6-15(14(20)10-12)25-8-7-24-13-4-1-11(2-5-13)9-16-17(22)21-18(23)26-16/h1-6,9-10H,7-8H2,(H,21,22,23)/b16-9-", "smiles": "Clc1ccc(OCCOc2ccc(\\C=C\\3/SC(=O)NC3=O)cc2)c(Cl)c1"}, {"compound_id": 3233366, "pref_name": "2-(2-METHOXYETHOXY)ANILINE", "inchikey": "GGVZNGYEHJHVMK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO2/c1-11-6-7-12-9-5-3-2-4-8(9)10/h2-5H,6-7,10H2,1H3", "smiles": "O(C=1C=CC=CC1N)CCOC"}, {"compound_id": 3448803, "pref_name": "1-BENZYL-3-(1-HYDROXY-2-METHYLPROPYL)PIPERIDIN-2-ONE", "inchikey": "ZZPJWLBFORLGJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-12(2)15(18)14-9-6-10-17(16(14)19)11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,18H,6,9-11H2,1-2H3", "smiles": "CC(C)C(O)C1CCCN(Cc2ccccc2)C1=O"}, {"compound_id": 3430657, "pref_name": "6-(2-(METHOXYIMINO)-2-(4-METHOXYPHENYL)ETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "XJSIWMNINPPMHK-ROMGYVFFSA-N", "inchi": "InChI=1S/C25H21NO5/c1-28-19-10-8-17(9-11-19)22(26-29-2)16-30-20-12-13-24-21(14-20)23(27)15-25(31-24)18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/b26-22-", "smiles": "CO\\N=C(\\COc1ccc2OC(=CC(=O)c2c1)c3ccccc3)/c4ccc(OC)cc4"}, {"compound_id": 3449833, "pref_name": "(S)-1-(4-TERT-BUTYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "JXBGBRTYYLVLAN-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H24N2O/c1-14(15-8-6-5-7-9-15)20-18(22)21-17-12-10-16(11-13-17)19(2,3)4/h5-14H,1-4H3,(H2,20,21,22)/t14-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccc(cc1)C(C)(C)C)c2ccccc2"}, {"compound_id": 3236445, "pref_name": "(E)-A-ETHYLIDENEPIPERIDINE-1-ACETALDEHYDE", "inchikey": "QATJQKZNFROBDS-XNWCZRBMSA-N", "inchi": "InChI=1/C9H15NO/c1-2-9(8-11)10-6-4-3-5-7-10/h2,8H,3-7H2,1H3", "smiles": "O=CC(=CC)N1CCCCC1"}, {"compound_id": 3247262, "pref_name": "2,3,6,7-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "YDZCLBKUTXYYKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-1-2-8-12(11(5)16)18-10-4-7(15)6(14)3-9(10)17-8/h1-4H", "smiles": "ClC1=CC=C2OC3=C(OC2=C1Cl)C=C(Cl)C(Cl)=C3"}, {"compound_id": 3241638, "pref_name": "BENZENE, 1,2-DIMETHYL-4-(1-PHENYLETHYL)-", "inchikey": "FLWSNJAEMMOZJG-UHFFFAOYNA-N", "inchi": "InChI=1S/C16H18/c1-12-9-10-16(11-13(12)2)14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3/t14-/m0/s1", "smiles": "CC(c1ccccc1)c1ccc(C)c(C)c1"}, {"compound_id": 3460955, "pref_name": "1-PHENYL CHROMENO[4,3-C]PYRAZOL-4(1H)-ONE ", "inchikey": "FCEYJZUAYRXKOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N2O2/c19-16-13-10-17-18(11-6-2-1-3-7-11)15(13)12-8-4-5-9-14(12)20-16/h1-10H", "smiles": "O=C1Oc2ccccc2c3c1cnn3c4ccccc4"}, {"compound_id": 3427737, "pref_name": "2-{3-BUTYL-5-OXO-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL}-BENZOIC ACID METHYL ESTER ", "inchikey": "WRSDIEZAVLTZHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N7O3/c1-3-4-13-25-31-35(24-12-8-7-11-23(24)27(36)38-2)28(37)34(25)18-19-14-16-20(17-15-19)21-9-5-6-10-22(21)26-29-32-33-30-26/h5-12,14-17H,3-4,13,18H2,1-2H3,(H,29,30,32,33)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5C(=O)OC"}, {"compound_id": 3229853, "pref_name": "4-ETHYLBIPHENYL", "inchikey": "SRQOBNUBCLPPPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h3-11H,2H2,1H3", "smiles": "CCc1ccc(cc1)c2ccccc2"}, {"compound_id": 3204397, "pref_name": "2-OXASPIRO[4.7]DODECANE", "inchikey": "AMEKYLXXSLTPSU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-2-4-6-11(7-5-3-1)8-9-12-10-11/h1-10H2", "smiles": "O1CCC2(C1)CCCCCCC2"}, {"compound_id": 3251025, "pref_name": "6-HYDROXY-2,7-DIMETHYLOCTAN-4-ONE", "inchikey": "DLUOUVXXRXNEQK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-7(2)5-9(11)6-10(12)8(3)4/h7-8,10,12H,5-6H2,1-4H3", "smiles": "O=C(CC(C)C)CC(O)C(C)C"}, {"compound_id": 3234246, "pref_name": "ARSENIC ACID", "inchikey": "DJHGAFSJWGLOIV-UHFFFAOYSA-N", "inchi": "InChI=1/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)", "smiles": "O[As](=O)(O)O"}, {"compound_id": 3445411, "pref_name": "3,5,8,3',4'-PENTAHYDROXYFLAVONE", "inchikey": "XYBMNAVZIGFQCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O7/c16-7-2-1-6(5-10(7)19)14-13(21)12(20)11-8(17)3-4-9(18)15(11)22-14/h1-5,16-19,21H", "smiles": "OC1=C(Oc2c(O)ccc(O)c2C1=O)c3ccc(O)c(O)c3"}, {"compound_id": 3242352, "pref_name": "2-NITROPHENYL \u00df-D-GALACTOSIDE", "inchikey": "KUWPCJHYPSUOFW-YBXAARCKSA-N", "inchi": "InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3434340, "pref_name": "4-(3,4-DIMETHYLBENZYLIDENEAMINO)-1-((4-(4-METHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "XKJWWQRYNPCJFU-UVHMKAGCSA-N", "inchi": "InChI=1S/C22H25F3N8S/c1-15-4-5-18(12-16(15)2)13-27-33-19(22(23,24)25)29-32(21(33)34)14-30-8-10-31(11-9-30)20-26-7-6-17(3)28-20/h4-7,12-13H,8-11,14H2,1-3H3/b27-13+", "smiles": "Cc1ccnc(n1)N2CCN(CN3N=C(N(\\N=C\\c4ccc(C)c(C)c4)C3=S)C(F)(F)F)CC2"}, {"compound_id": 3236812, "pref_name": "HEXANEDIOIC ACID, BIS(2-MERCAPTOETHYL) ESTER", "inchikey": "SDBQMGGFXXVCCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4S2/c11-9(13-5-7-15)3-1-2-4-10(12)14-6-8-16/h15-16H,1-8H2", "smiles": "SCCOC(=O)CCCCC(=O)OCCS"}, {"compound_id": 3207986, "pref_name": "N-ETHYL-1-ISOPROPYL-2-METHYLCYCLOHEXANECARBOXAMIDE", "inchikey": "BSMQCLSXMDMBAV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25NO/c1-5-14-12(15)13(10(2)3)9-7-6-8-11(13)4/h10-11H,5-9H2,1-4H3,(H,14,15)", "smiles": "O=C(NCC)C1(CCCCC1C)C(C)C"}, {"compound_id": 2126451, "pref_name": "DEXRAZOXANE", "inchikey": "BMKDZUISNHGIBY-ZETCQYMHSA-N", "inchi": "InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1", "smiles": "C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1"}, {"compound_id": 3253452, "pref_name": "TOLONIDINE", "inchikey": "KWBTZIFLQYYPTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)", "smiles": "Cc1ccc(NC2=NCCN2)c(Cl)c1.O[N+]([O-])=O"}, {"compound_id": 3208880, "pref_name": "DODECAN-3-ONE", "inchikey": "PERIHWAPLOBAJM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h3-11H2,1-2H3", "smiles": "O=C(CC)CCCCCCCCC"}, {"compound_id": 3206877, "pref_name": "1,4,7,10,13,16-HEXAOXA-19-AZACYCLOHENICOSANE", "inchikey": "JBCHLRJXUSEBMN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H29NO6/c1-3-16-5-7-18-9-11-20-13-14-21-12-10-19-8-6-17-4-2-15-1/h15H,1-14H2", "smiles": "O1CCOCCOCCOCCNCCOCCOCC1"}, {"compound_id": 3438119, "pref_name": "(S)-5-(1-BENZAMIDO-ETHYL)-1,3,4-OXADIAZOLE-2(3H)-THIONE", "inchikey": "XVSPRZPEIAEAHM-ZETCQYMHSA-N", "inchi": "InChI=1S/C11H11N3O2S/c1-7(10-13-14-11(17)16-10)12-9(15)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,15)(H,14,17)/t7-/m0/s1", "smiles": "C[C@H](NC(=O)c1ccccc1)C2=NNC(=S)O2"}, {"compound_id": 3249268, "pref_name": "8-HYDROXYQUINOLINE-5,7-DISULPHONIC ACID", "inchikey": "XSULSEYNDUGHLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO7S2/c11-9-7(19(15,16)17)4-6(18(12,13)14)5-2-1-3-10-8(5)9/h1-4,11H,(H,12,13,14)(H,15,16,17)", "smiles": "Oc1c(cc(c2cccnc12)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3232002, "pref_name": "3H-1,2-DITHIOL-3-ONE, 5-CHLORO-4-PHENYL-", "inchikey": "BWTGFYQZOUAOQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5ClOS2/c10-8-7(9(11)13-12-8)6-4-2-1-3-5-6/h1-5H", "smiles": "ClC1=C(C(=O)SS1)c2ccccc2"}, {"compound_id": 3242578, "pref_name": "HEX-3-ENYL-2-ETHYLBUTYRATE", "inchikey": "OGYXYIFLFURWEV-BQYQJAHWSA-N", "inchi": "InChI=1S/C12H22O2/c1-4-7-8-9-10-12(5-2,6-3)11(13)14/h7-8H,4-6,9-10H2,1-3H3,(H,13,14)/b8-7+", "smiles": "CCC=CCCC(CC)(CC)C([O-])=O"}, {"compound_id": 3260007, "pref_name": "THYMINE RIBOSIDE", "inchikey": "DWRXFEITVBNRMK-JXOAFFINSA-N", "inchi": "InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1", "smiles": "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O"}, {"compound_id": 3217793, "pref_name": "4-TERT-BUTYLPYRIDINE", "inchikey": "YSHMQTRICHYLGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3", "smiles": "CC(C)(C)c1ccncc1"}, {"compound_id": 3240031, "pref_name": "2-AMINO-4-CHLORO-5-SULPHAMOYLBENZAMIDE", "inchikey": "YZVLDYQGTHLMDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN3O3S/c8-4-2-5(9)3(7(10)12)1-6(4)15(11,13)14/h1-2H,9H2,(H2,10,12)(H2,11,13,14)", "smiles": "NC(=O)c1cc(c(Cl)cc1N)S(=O)(=O)N"}, {"compound_id": 3218725, "pref_name": "ERYTHRITYL TETRANITRATE", "inchikey": "SNFOERUNNSHUGP-ZXZARUISSA-N", "inchi": "InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+", "smiles": "O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]"}, {"compound_id": 3202739, "pref_name": "DIZOCILPINE", "inchikey": "LBOJYSIDWZQNJS-CVEARBPZSA-N", "inchi": "InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1", "smiles": "C[C@]12N[C@H](CC3=C1C=CC=C3)C1=C2C=CC=C1"}, {"compound_id": 2323810, "pref_name": "TRANYLCYPROMINE SULFATE", "inchikey": "BKPRVQDIOGQWTG-ICOOEGOYSA-N", "inchi": "InChI=1S/2C9H11N.H2O4S/c2*10-9-6-8(9)7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5,8-9H,6,10H2;(H2,1,2,3,4)/t2*8-,9+;/m10./s1", "smiles": "N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1.O=S(=O)(O)O"}, {"compound_id": 3427732, "pref_name": "4-{3-BUTYL-5-OXO-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL}-BENZOIC ACID METHYL ESTER ", "inchikey": "KCMDGVOHTNAUCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N7O3/c1-3-4-9-25-31-35(22-16-14-21(15-17-22)27(36)38-2)28(37)34(25)18-19-10-12-20(13-11-19)23-7-5-6-8-24(23)26-29-32-33-30-26/h5-8,10-17H,3-4,9,18H2,1-2H3,(H,29,30,32,33)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(cc5)C(=O)OC"}, {"compound_id": 3448341, "pref_name": "CGA-271312", "inchikey": "IBVVWDODIAIYHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O2/c1-10-8-11(2)13(12(3)9-10)14-15(19)17-6-4-5-7-18(17)16(14)20/h8-9,14H,4-7H2,1-3H3", "smiles": "Cc1cc(C)c(C2C(=O)N3CCCCN3C2=O)c(C)c1"}, {"compound_id": 3257735, "pref_name": "3-AMINO-7-NITRONAPHTHALENE-1,5-DISULPHONIC ACID", "inchikey": "PEFKYEIJIGWGBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O8S2/c11-5-1-7-8(9(2-5)21(15,16)17)3-6(12(13)14)4-10(7)22(18,19)20/h1-4H,11H2,(H,15,16,17)(H,18,19,20)", "smiles": "Nc1cc(c2cc(cc(c2c1)S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3193191, "pref_name": "GRAMICIDIN A", "inchikey": "ZWCXYZRRTRDGQE-LUPIJMBPSA-N", "inchi": "InChI=1S/C99H140N20O17/c1-51(2)37-73(109-86(123)59(17)107-81(122)49-105-96(133)82(55(9)10)106-50-121)89(126)108-60(18)87(124)117-84(57(13)14)98(135)119-85(58(15)16)99(136)118-83(56(11)12)97(134)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(7)8)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(5)6)91(128)114-78(42-62-46-102-70-32-24-20-28-66(62)70)93(130)110-74(38-52(3)4)90(127)113-77(88(125)100-35-36-120)41-61-45-101-69-31-23-19-27-65(61)69/h19-34,45-48,50-60,73-80,82-85,101-104,120H,35-44,49H2,1-18H3,(H,100,125)(H,105,133)(H,106,121)(H,107,122)(H,108,126)(H,109,123)(H,110,130)(H,111,131)(H,112,132)(H,113,127)(H,114,128)(H,115,129)(H,116,134)(H,117,124)(H,118,136)(H,119,135)/t59-,60-,73+,74+,75+,76+,77-,78-,79-,80-,82-,83+,84+,85-/m0/s1", "smiles": "CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc7c[nH]c8ccccc78)C(=O)NCCO"}, {"compound_id": 3210739, "pref_name": "ETHYL ((3-OXOPROPYL)THIO)ACETATE", "inchikey": "JKLATJRPTDVTHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3S/c1-2-10-7(9)6-11-5-3-4-8/h4H,2-3,5-6H2,1H3", "smiles": "CCOC(=O)CSCCC=O"}, {"compound_id": 3451240, "pref_name": "(E)-4-(4-METHOXYPHENYL)-6-(4-METHOXYSTYRYL)-2-THIOXO-1,2,3,4-TETRAHYDRO PYRIMIDINE-5-CARBOXYLIC ACID", "inchikey": "UQSXRGKTUXAZOC-LFYBBSHMSA-N", "inchi": "InChI=1S/C21H20N2O4S/c1-26-15-8-3-13(4-9-15)5-12-17-18(20(24)25)19(23-21(28)22-17)14-6-10-16(27-2)11-7-14/h3-12,19H,1-2H3,(H,24,25)(H2,22,23,28)/b12-5+", "smiles": "COc1ccc(\\C=C\\C2=C(C(NC(=S)N2)c3ccc(OC)cc3)C(=O)O)cc1"}, {"compound_id": 3246378, "pref_name": "S-TRITHIANE, 1,1,3,3,5,5-HEXOXIDE", "inchikey": "DNVUITIVPMGLBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O6S3/c4-10(5)1-11(6,7)3-12(8,9)2-10/h1-3H2", "smiles": "O=S1(=O)CS(=O)(=O)CS(=O)(=O)C1"}, {"compound_id": 3239370, "pref_name": "N-3-THIENYLACETAMIDE", "inchikey": "QHXQVXGAEYDJCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NOS/c1-5(8)7-6-2-3-9-4-6/h2-4H,1H3,(H,7,8)", "smiles": "CC(=O)Nc1cscc1"}, {"compound_id": 3428606, "pref_name": "2-HEXYL-5,6-DIPHENYL-2H-PYRIDAZIN-3-ONE ", "inchikey": "KIBOVPDMJDFYFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O/c1-2-3-4-11-16-24-21(25)17-20(18-12-7-5-8-13-18)22(23-24)19-14-9-6-10-15-19/h5-10,12-15,17H,2-4,11,16H2,1H3", "smiles": "CCCCCCN1N=C(C(=CC1=O)c2ccccc2)c3ccccc3"}, {"compound_id": 3200405, "pref_name": "ALLYLMALONIC ACID", "inchikey": "ZDZVKPXKLLLOOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2,(H,7,8)(H,9,10)", "smiles": "OC(=O)C(CC=C)C(=O)O"}, {"compound_id": 3222469, "pref_name": "ISONICOTINALDEHYDE 1-OXIDE", "inchikey": "ZAZQKVZJRMHPQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO2/c8-5-6-1-3-7(9)4-2-6/h1-5H", "smiles": "[O-][n+]1ccc(C=O)cc1"}, {"compound_id": 3213637, "pref_name": "DISODIUM 2,4-DIHYDROXY-5-[(2-HYDROXY-3-NITRO-5-SULPHONATOPHENYL)AZO]BENZOATE", "inchikey": "DRNABAUJRSESTF-UHFFFAOYSA-L", "inchi": "InChI=1/C13H9N3O10S.2Na/c17-10-4-11(18)7(3-6(10)13(20)21)14-15-8-1-5(27(24,25)26)2-9(12(8)19)16(22)23;;/h1-4,17-19H,(H,20,21)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=C(C=C(C2O)[N+](=O)[O-])S(=O)(=O)[O-])=C(O)C=C1O"}, {"compound_id": 3249824, "pref_name": "CHLORODIMETHYLOCTYLSILANE", "inchikey": "DBKNGKYVNBJWHL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H23ClSi/c1-4-5-6-7-8-9-10-12(2,3)11/h4-10H2,1-3H3", "smiles": "Cl[Si](C)(C)CCCCCCCC"}, {"compound_id": 3232011, "pref_name": "BARIUM 2',2'''-(AZODI-4,1-PHENYLENE)BIS[6-METHYL[2,6'-BIBENZOTHIAZOLE]-7-SULPHONATE]", "inchikey": "BEXNWQBPWJESDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H23N5O6S5/c1-18-3-14-26-29(31(18)50(41,42)43)48-34(37-26)21-7-12-24(13-8-21)40-39-23-10-5-20(6-11-23)33-36-25-16-9-22(17-28(25)47-33)35-38-27-15-4-19(2)32(30(27)49-35)51(44,45)46/h3-17H,1-2H3,(H,41,42,43)(H,44,45,46)", "smiles": "Cc1ccc2nc(sc2c1[S](O)(=O)=O)c3ccc(cc3)N=Nc4ccc(cc4)c5sc6cc(ccc6n5)c7sc8c(ccc(C)c8[S](O)(=O)=O)n7"}, {"compound_id": 3205309, "pref_name": "3-METHYL-2-BUTENYL SALICYLATE", "inchikey": "MCAYDAOGSVHGEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-7,13H,8H2,1-2H3", "smiles": "CC(C)=CCOC(=O)c1ccccc1O"}, {"compound_id": 3452507, "pref_name": "ETHYL 2,3,4,5-TETRAHYDRO-6,8-DIMETHYL-5-OXOTHIEPINO[2,3-B]PYRIDINE-4-CARBOXYLATE", "inchikey": "WITJXGBDOTZVRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO3S/c1-4-18-14(17)10-5-6-19-13-11(12(10)16)8(2)7-9(3)15-13/h7,10H,4-6H2,1-3H3", "smiles": "CCOC(=O)C1CCSc2nc(C)cc(C)c2C1=O"}, {"compound_id": 3213697, "pref_name": "TRANS-BICYCLO(4.4.0)DECAN-1-ONE", "inchikey": "AFEFRXAPJRCTOW-BDAKNGLRSA-N", "inchi": "InChI=1S/C10H16O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h8-9H,1-7H2/t8-,9+/m1/s1", "smiles": "O=C1CCC[C@H]2CCCC[C@H]12"}, {"compound_id": 3211794, "pref_name": "HEXAHYDROPENTALENONE OXIME", "inchikey": "YTTYNFZZONOXFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c10-9-8-5-4-6-2-1-3-7(6)8/h8H,1-5H2", "smiles": "ON=C1/CCC2=C1CCC2"}, {"compound_id": 3209355, "pref_name": "2-CHLOROMETHYL-P-XYLENE", "inchikey": "PECXPZGFZFGDRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6H2,1-2H3", "smiles": "Cc1cc(CCl)c(C)cc1"}, {"compound_id": 3233890, "pref_name": "CARBOXY-IBUPROFEN", "inchikey": "DIVLBIVDYADZPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)", "smiles": "O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C"}, {"compound_id": 3246910, "pref_name": "2-METHYLALLYLAMINE", "inchikey": "VXDHQYLFEYUMFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N/c1-4(2)3-5/h1,3,5H2,2H3", "smiles": 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"InChI=1S/C22H22N2O3/c1-4-12-26-24-22(20-11-13-27-23-20)19-8-6-5-7-18(19)15-25-21-14-16(2)9-10-17(21)3/h4-11,13-14H,1,12,15H2,2-3H3", "smiles": "Cc1ccc(C)c(OCc2ccccc2\\C(=N\\OCC=C)\\c3ccon3)c1"}, {"compound_id": 3442479, "pref_name": "5-BUTOXY-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "WYINIEHHKOBOQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O3/c1-2-3-10-25-16-7-5-14(22(23)24)17-20(8-9-21(16)17)12-13-4-6-15(18)19-11-13/h4,6,11,16H,2-3,5,7-10,12H2,1H3", "smiles": "CCCCOC1CCC(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3211543, "pref_name": "CITRIC ACID, DIDODECYL ESTER", "inchikey": "MUURADZHQSPGFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H56O7/c1-3-5-7-9-11-13-15-17-19-21-23-36-27(31)25-30(35,29(33)34)26-28(32)37-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-26H2,1-2H3,(H,33,34)", "smiles": "CCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCC)C(O)=O"}, {"compound_id": 3456585, "pref_name": "N-(5-(4-ETHOXYPHENYL)-1,3,4-THIADIAZOL-2-YL)-2,6-DIMETHOXYBENZAMIDE", "inchikey": "BHRCQAOGGAGFGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O4S/c1-4-26-13-10-8-12(9-11-13)18-21-22-19(27-18)20-17(23)16-14(24-2)6-5-7-15(16)25-3/h5-11H,4H2,1-3H3,(H,20,22,23)", "smiles": "CCOc1ccc(cc1)c2nnc(NC(=O)c3c(OC)cccc3OC)s2"}, {"compound_id": 3433246, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-((TETRAHYDROFURAN-2-YL)METHYLAMINO)ACRYLATE", "inchikey": "FZVXXSUNOIJIRT-OUKQBFOZSA-N", "inchi": "InChI=1S/C14H22N2O4S/c1-3-18-7-8-20-14(17)12(9-15)13(21-2)16-10-11-5-4-6-19-11/h11,16H,3-8,10H2,1-2H3/b13-12+", "smiles": "CCOCCOC(=O)\\C(=C(/NCC1CCCO1)\\SC)\\C#N"}, {"compound_id": 3197961, "pref_name": "ACETAMIDE, N-(2-BROMO-4-METHYLPHENYL)-", "inchikey": "UUDGTWKIIUEVJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10BrNO/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12)", "smiles": "CC(=O)Nc1c(Br)cc(C)cc1"}, {"compound_id": 3237769, "pref_name": "CYCOTIAMINE", "inchikey": "LLJDJQYGZBQFIF-DHZHZOJOSA-N", "inchi": "InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+", "smiles": "Cc1ncc(CN(C=O)C(/C)=C2CCOC(=O)S2)c(N)n1"}, {"compound_id": 3227521, "pref_name": "(E)-2-METHYL-2-BUTENENITRILE", "inchikey": "IHXNSHZBFXGOJM-HWKANZROSA-N", "inchi": "InChI=1/C5H7N/c1-3-5(2)4-6/h3H,1-2H3", "smiles": "CC=C(/C)C#N"}, {"compound_id": 3255465, "pref_name": "1H,1H,2H,2H-PERFLUORODODECYLTRIETHOXYSILANE", "inchikey": "KWEUJTRPCBXYLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19F21O3Si/c1-4-40-43(41-5-2,42-6-3)8-7-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h4-8H2,1-3H3", "smiles": "CCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC"}, {"compound_id": 3255786, "pref_name": "ETHYL 2-NAPHTHOATE", "inchikey": "HQKSINSCHCDMLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c1-2-15-13(14)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3", "smiles": "CCOC(=O)c1cc2ccccc2cc1"}, {"compound_id": 3242546, "pref_name": "1-CYCLOHEXYL-3-(3-(2-HYDROXYETHOXY)PROPYL)THIOUREA", "inchikey": "GCWWUDJEVIFPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24N2O2S/c15-8-10-16-9-4-7-13-12(17)14-11-5-2-1-3-6-11/h11,15H,1-10H2,(H2,13,14,17)", "smiles": "OCCOCCCNC(=S)NC1CCCCC1"}, {"compound_id": 3214182, "pref_name": "ETHYL HYDROGEN HEPTANE-1,7-DIOATE", "inchikey": "NQYXFXWKKYGBNL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O4/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3,(H,10,11)", "smiles": "O=C(O)CCCCCC(=O)OCC"}, {"compound_id": 2324280, "pref_name": "AMINOBENZOIC ACID", "inchikey": "ALYNCZNDIQEVRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)", "smiles": "Nc1ccc(C(=O)O)cc1"}, {"compound_id": 3192831, "pref_name": "12,19-DIFLUORO-11-HYDROXY-9,13-DIMETHYL-8-METHYLSULFINYL-6-PROPYL-5,7-DIOXAPENTACYCLO[10.8.0.02,9.04,8.013,18]ICOS-17-EN-16-ONE", "inchikey": "NRNSNRMSVJBVDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34F2O5S/c1-5-6-20-30-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,31-20)32(4)29/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3", "smiles": "CCCC1OC2CC3C4CC(C5=CC(=O)CCC5(C)C4(C(CC3(C)C2(O1)S(=O)C)O)F)F"}, {"compound_id": 3196999, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[6-HYDROXY-2-(3-HYDROXYPHENYL)-4-OXOCHROMEN-7-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "OMHXBGBPZQHJEW-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H18O11/c22-9-3-1-2-8(4-9)13-6-11(23)10-5-12(24)15(7-14(10)30-13)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-22,24-27H,(H,28,29)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "c1cc(cc(c1)O)c1cc(=O)c2cc(c(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3244035, "pref_name": "METHYL 2-(4-AMINO-3,5-DICHLORO-6-FLUOROPYRIDIN-2-YL)OXYACETATE", "inchikey": "GIIKFBXVGYJLEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl2FN2O3/c1-15-3(14)2-16-8-5(10)6(12)4(9)7(11)13-8/h2H2,1H3,(H2,12,13)", "smiles": "COC(=O)COc1c(c(c(c(n1)F)Cl)N)Cl"}, {"compound_id": 3234254, "pref_name": "2-(4-MORPHOLINYLMETHYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE", "inchikey": "BYDCJQINJGGKLU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14N2O2S/c15-12-10-3-1-2-4-11(10)17-14(12)9-13-5-7-16-8-6-13/h1-4H,5-9H2", "smiles": "O=C1C=2C=CC=CC2SN1CN3CCOCC3"}, {"compound_id": 3457414, "pref_name": "N-(1,3,4-THIADIAZOL-2-YL)-2-THIOCYANATOACETAMIDE", "inchikey": "DDQVNUXLLIQQHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4OS2/c6-2-11-1-4(10)8-5-9-7-3-12-5/h3H,1H2,(H,8,9,10)", "smiles": "O=C(CSC#N)Nc1nncs1"}, {"compound_id": 3453203, "pref_name": "5-(PYRIDIN-4-YL)-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}-1,3,4-OXADIAZOLE-2(3H)THIONE", "inchikey": "QMFMIJVHSAGHJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N6OS/c25-17-23(20-16(24-17)14-4-7-18-8-5-14)13-21-9-11-22(12-10-21)15-3-1-2-6-19-15/h1-8H,9-13H2", "smiles": "S=C1OC(=NN1CN2CCN(CC2)c3ccccn3)c4ccncc4"}, {"compound_id": 3242291, "pref_name": "SALAZOSULFAMIDE", "inchikey": "NBSRUZQXRUNPNY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11N3O5S/c14-22(20,21)10-4-1-8(2-5-10)15-16-9-3-6-12(17)11(7-9)13(18)19/h1-7,17H,(H,18,19)(H2,14,20,21)", "smiles": "O=C(O)C1=CC(N=NC2=CC=C(C=C2)S(=O)(=O)N)=CC=C1O"}, {"compound_id": 3236434, "pref_name": "PHOSPHORIC ACID, DIPENTYL ESTER", "inchikey": "WJZUIWBZDGBLKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23O4P/c1-3-5-7-9-13-15(11,12)14-10-8-6-4-2/h3-10H2,1-2H3,(H,11,12)", "smiles": "CCCCCOP(=O)(O)OCCCCC"}, {"compound_id": 3221256, "pref_name": "ETHYL N-(2-ETHOXY-2-OXOETHYL)-N-(PHENYLMETHYL)-BETA-ALANINATE", "inchikey": "JWYHGTSTWMQTHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO4/c1-3-20-15(18)10-11-17(13-16(19)21-4-2)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3", "smiles": "CCOC(=O)CCN(CC(=O)OCC)Cc1ccccc1"}, {"compound_id": 3221774, "pref_name": "1,1-BIS(TRIFLUOROMETHYL)ETHENE", "inchikey": "QMIWYOZFFSLIAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2F6/c1-2(3(5,6)7)4(8,9)10/h1H2", "smiles": "FC(F)(F)C(=C)C(F)(F)F"}, {"compound_id": 3458465, "pref_name": "(2S)-2-{2-[11-({[(1S)-1-CARBOXY-2-(1H-IMIDAZOL-4-YL)ETHYL]CARBAMOYL}METHYL)-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL]ACETAMIDO}-3-(1H-IMIDAZOL-4-YL)PROPANOIC ACID", "inchikey": "VUZPTVYZRADWNK-CANNGTFESA-N", "inchi": "InChI=1S/C27H32N6O8/c34-16(32-14(24(36)37)1-10-6-28-8-30-10)4-26(40)20-12-3-13-19-18(12)22(26)23(19)27(41,21(13)20)5-17(35)33-15(25(38)39)2-11-7-29-9-31-11/h6-9,12-15,18-23,40-41H,1-5H2,(H,28,30)(H,29,31)(H,32,34)(H,33,35)(H,36,37)(H,38,39)/t12?,13?,14-,15-,18?,19?,20?,21?,22?,23?,26?,27?/m0/s1", "smiles": "OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC2(O)C3C4CC5C6C4C2C6C(O)(CC(=O)N[C@@H](Cc7c[nH]cn7)C(=O)O)C35"}, {"compound_id": 3238989, "pref_name": "(2,4-DIMETHYL-PENTANDISYRE DIMETHYLESTER)", "inchikey": "LQLYZPTVIYLWPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-6(8(10)12-3)5-7(2)9(11)13-4/h6-7H,5H2,1-4H3", "smiles": "COC(=O)C(C)CC(C)C(=O)OC"}, {"compound_id": 3195231, "pref_name": "DIBENZO[A,L]PYRENE-11,12- DIOL", "inchikey": "MIKPSGCFJZJLRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14O2/c25-20-11-10-18-19(24(20)26)12-14-9-8-13-4-3-7-16-15-5-1-2-6-17(15)23(18)22(14)21(13)16/h1-12,25-26H", "smiles": "c1ccc2c(c1)c1cccc3ccc4cc5c(ccc(c5O)O)c2c4c13"}, {"compound_id": 3457096, "pref_name": "DIETHYL 5-(DIMETHYLAMINO)-1,3-DITHIANE-2,2-DICARBOXYLATE", "inchikey": "XLHKHTLKIJYPAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21NO4S2/c1-5-16-10(14)12(11(15)17-6-2)18-7-9(8-19-12)13(3)4/h9H,5-8H2,1-4H3", "smiles": "CCOC(=O)C1(SCC(CS1)N(C)C)C(=O)OCC"}, {"compound_id": 3243512, "pref_name": "(2-(BIS(2-HYDROXYETHYL)AMINO)ETHYL) HYDROGEN PHTHALATE", "inchikey": "WJVYXCWEPBPWRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO6/c16-8-5-15(6-9-17)7-10-21-14(20)12-4-2-1-3-11(12)13(18)19/h1-4,16-17H,5-10H2,(H,18,19)", "smiles": "OCCN(CCO)CCOC(=O)c1ccccc1C(=O)O"}, {"compound_id": 3441144, "pref_name": "PACHYELASIDE D", "inchikey": "VNNUFEHEJUQXMG-FRMOVGHQSA-N", "inchi": "InChI=1S/C68H102O29/c1-63(2)23-32-31-14-15-39-65(5)19-18-40(64(3,4)38(65)17-20-67(39,7)66(31,6)21-22-68(32,62(85)86)24-41(63)92-42(74)16-13-30-11-9-8-10-12-30)93-60-56(51(83)53(37(28-72)91-60)94-57-49(81)43(75)33(73)29-87-57)97-59-52(84)54(46(78)36(27-71)89-59)95-61-55(48(80)45(77)35(26-70)90-61)96-58-50(82)47(79)44(76)34(25-69)88-58/h8-14,16,32-41,43-61,69-73,75-84H,15,17-29H2,1-7H3,(H,85,86)/b16-13+/t32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,43-,44+,45+,46+,47-,48-,49+,50+,51-,52+,53+,54-,55+,56+,57-,58-,59-,60-,61-,65-,66+,67+,68+/m0/s1", "smiles": "CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]8O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C[C@@H]1OC(=O)\\C=C\\c%11ccccc%11)C(=O)O"}, {"compound_id": 3446817, "pref_name": "DIETHYLENE GLYCOL DIHEXANOATE", "inchikey": "XSTGQVSZAOQMPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O5/c1-3-5-7-9-15(17)20-13-11-19-12-14-21-16(18)10-8-6-4-2/h3-14H2,1-2H3", "smiles": "CCCCCC(=O)OCCOCCOC(=O)CCCCC"}, {"compound_id": 3241906, "pref_name": "N-METHYLHISTAMINE", "inchikey": "PHSPJQZRQAJPPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)", "smiles": "CNCCC1=CN=CN1"}, {"compound_id": 3448380, "pref_name": "S,S'-4-[1-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]-BIS(METHYLTHIOCARBAMATE)", "inchikey": "NDFLNBNFWOVDET-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N3O2S2/c1-11-9(14)16-6-5-8(7-13(3)4)17-10(15)12-2/h8H,5-7H2,1-4H3,(H,11,14)(H,12,15)", "smiles": "CNC(=O)SCCC(CN(C)C)SC(=O)NC"}, {"compound_id": 3216255, "pref_name": "4'-TERT-BUTYL-2',6'-DIMETHYLACETOPHENONE", "inchikey": "JNHLHPMTMTYLCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-9-7-12(14(4,5)6)8-10(2)13(9)11(3)15/h7-8H,1-6H3", "smiles": "CC(=O)c1c(C)cc(cc1C)C(C)(C)C"}, {"compound_id": 3212752, "pref_name": "N,N,2-TRIMETHYLANILINE", "inchikey": "JDEJGVSZUIJWBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-8-6-4-5-7-9(8)10(2)3/h4-7H,1-3H3", "smiles": "CN(C)c1ccccc1C"}, {"compound_id": 3447476, "pref_name": "MEPANIPYRIM", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)", "smiles": "CC#Cc1cc(C)nc(Nc2ccccc2)n1"}, {"compound_id": 3259139, "pref_name": "PERFLUORO-2-(TRIFLUOROMETHYL)PROPANESULPHONIC ACID", "inchikey": "GWJVUODILLGCGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HF9O3S/c5-1(2(6,7)8,3(9,10)11)4(12,13)17(14,15)16/h(H,14,15,16)", "smiles": "OS(=O)(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 2124923, "pref_name": "PENCICLOVIR", "inchikey": "JNTOCHDNEULJHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)", "smiles": "Nc1nc(O)c2ncn(CCC(CO)CO)c2n1"}, {"compound_id": 3434766, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL 2-(QUINOLIN-8-YLOXY)ACETATE", "inchikey": "LNKMUARTQGNCOH-FMNCTDSISA-N", "inchi": "InChI=1S/C25H23NO6/c1-15-18(8-10-25(2)21(15)24(28)32-23(25)17-9-12-29-13-17)31-20(27)14-30-19-7-3-5-16-6-4-11-26-22(16)19/h3-7,9,11-13,18,23H,8,10,14H2,1-2H3/t18-,23+,25-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)COc4cccc5cccnc45"}, {"compound_id": 3243520, "pref_name": "1-(2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)-1H-PYRROLE-2,5-DIONE", "inchikey": "FFIJIFGRYNWQNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O2/c1-12(2)7-9(8-13(3,4)14-12)15-10(16)5-6-11(15)17/h5-6,9,14H,7-8H2,1-4H3", "smiles": "CC1(C)CC(CC(C)(C)N1)N1C(=O)C=CC1=O"}, {"compound_id": 3209704, "pref_name": "CARBAMIC ACID, ((P-NITROPHENYL)SULFONYL)-, METHYL ESTER", "inchikey": "AZXRVBPSEKZZFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O6S/c1-16-8(11)9-17(14,15)7-4-2-6(3-5-7)10(12)13/h2-5H,1H3,(H,9,11)", "smiles": "COC(=O)NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3205568, "pref_name": "PROPANENITRILE, 3-[[2-(BENZOYLOXY)ETHYL][4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]-", "inchikey": "SCLYXZFZPIKFAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N5O4/c25-15-4-16-28(17-18-33-24(30)19-5-2-1-3-6-19)22-11-7-20(8-12-22)26-27-21-9-13-23(14-10-21)29(31)32/h1-3,5-14H,4,16-18H2/b27-26+", "smiles": "[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(cc1)N(CCOC(=O)c1ccccc1)CCC#N"}, {"compound_id": 3430540, "pref_name": "RETRORSINE", "inchikey": "BCJMNZRQJAVDLD-FXGRWVCYSA-N", "inchi": "InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1", "smiles": "C\\C=C\\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23"}, {"compound_id": 3205017, "pref_name": "DIPHENYL ETHER, TRIBROMO DERIVATIVE", "inchikey": "BUQBQEYUVAKJQK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H7Br3O/c13-9-6-5-8(7-11(9)15)16-12-4-2-1-3-10(12)14/h1-7H", "smiles": "BrC1=CC=C(OC=2C=CC=CC2Br)C=C1Br"}, {"compound_id": 3195050, "pref_name": "N-(2-FLUOROPHENYL)ACETAMIDE", "inchikey": "AUZPZBPZWHEIDY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8FNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)", "smiles": "O=C(NC=1C=CC=CC1F)C"}, {"compound_id": 3256102, "pref_name": "ACID RED 163", "inchikey": "GZCRHFBJOMSAPP-BCUHICPISA-N", "inchi": "InChI=1S/C44H36N4O12S3.2Na/c49-33-19-9-27-23-38(61(52,53)54)40(42(50)36(27)25-33)47-45-31-15-11-29(12-16-31)44(21-5-2-6-22-44)30-13-17-32(18-14-30)46-48-41-39(62(55,56)57)24-28-10-20-34(26-37(28)43(41)51)60-63(58,59)35-7-3-1-4-8-35;;/h1,3-4,7-20,23-26,45-47H,2,5-6,21-22H2,(H,52,53,54)(H,55,56,57);;/q;2*+1/p-2/b48-41-;;", "smiles": "[Na+].[Na+].[O-][S](=O)(=O)C1=C(NNc2ccc(cc2)C3(CCCCC3)c4ccc(NN=C5C(=O)c6cc(O[S](=O)(=O)c7ccccc7)ccc6C=C5[S]([O-])(=O)=O)cc4)C(=O)C8=CC(=O)C=CC8=C1"}, {"compound_id": 3456824, "pref_name": "5'-METHOXY-3,3-DIMETHYLSPIRO[BICYCLO[2.2.1]HEPTANE-2,2'-[1,4,5{5}]OXAZAPHOSPHOLIDINE]-5'-THIONE", "inchikey": "PFNYLFYCXACTID-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20NO2PS/c1-10(2)8-4-5-9(6-8)11(10)7-12-15(16,13-3)14-11/h8-9H,4-7H2,1-3H3,(H,12,16)", "smiles": "COP1(=S)NCC2(O1)C3CCC(C3)C2(C)C"}, {"compound_id": 3220410, "pref_name": "PROPYLENE GLYCOL MONOBUTYL ETHER", "inchikey": "IDQBJILTOGBZCR-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H16O2/c1-3-5-6-9-7(8)4-2/h7-8H,3-6H2,1-2H3/t7-/m1/s1", "smiles": "CCCCOC(O)CC"}, {"compound_id": 3434714, "pref_name": "N-(1-(3-CHLOROPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "GXDAXUDSTGIOTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClFN4O2S/c1-12(2)25-21(29)20(15-6-5-7-16(23)10-15)28(17-9-8-13(3)18(24)11-17)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3cccc(Cl)c3"}, {"compound_id": 3233011, "pref_name": "1-PHENYLETHYLMERCAPTAN", "inchikey": "QZZBJCFNHPYNKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3", "smiles": "CC(C1=CC=CC=C1)S;CC(S)c1ccccc1"}, {"compound_id": 3218482, "pref_name": "DOXAMINOL", "inchikey": "SZQLTQPHXXXMNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29NO3/c1-27(17-21(28)19-29-22-10-3-2-4-11-22)16-15-24-23-12-6-5-9-20(23)18-30-26-14-8-7-13-25(24)26/h2-14,21,24,28H,15-19H2,1H3", "smiles": "CN(CCC1c2ccccc2COc3ccccc13)CC(O)COc4ccccc4"}, {"compound_id": 3251983, "pref_name": "N-ALLYLSALICYLAMIDE", "inchikey": "IECWHJOALGVHPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c1-2-7-11-10(13)8-5-3-4-6-9(8)12/h2-6,12H,1,7H2,(H,11,13)", "smiles": "Oc1c(cccc1)C(=O)NCC=C"}, {"compound_id": 3458197, "pref_name": "(Z)-2-(4-OXO-2-THIOXO-5-((6-((4-(TRIFLUOROMETHYL)BENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)THIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "PZNDOHUEAVPBFM-JMIUGGIZSA-N", "inchi": "InChI=1S/C24H16F3NO4S2/c25-24(26,27)18-6-2-14(3-7-18)13-32-19-8-5-16-9-15(1-4-17(16)11-19)10-20-22(31)28(12-21(29)30)23(33)34-20/h1-11H,12-13H2,(H,29,30)/b20-10-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4ccc(cc4)C(F)(F)F)ccc3c2)\\C1=O"}, {"compound_id": 3432244, "pref_name": "N4,N5-DIALLYL-3-((3-METHOXYPHENYLTHIO)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "CYWZXZHFMUMDLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O4S/c1-4-9-20-18(23)16-15(22-26-17(16)19(24)21-10-5-2)12-27-14-8-6-7-13(11-14)25-3/h4-8,11H,1-2,9-10,12H2,3H3,(H,20,23)(H,21,24)", "smiles": "COc1cccc(SCc2noc(C(=O)NCC=C)c2C(=O)NCC=C)c1"}, {"compound_id": 2126832, "pref_name": "GEMCABENE", "inchikey": "SDMBRCRVFFHJKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)", "smiles": "CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O"}, {"compound_id": 2127223, "pref_name": "LITOXETINE", "inchikey": "MJJDYOLPMGIWND-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2", "smiles": "c1ccc2cc(COC3CCNCC3)ccc2c1"}, {"compound_id": 3448568, "pref_name": "RAC-N-(5-METHYL-2-THIAZOLYL)-2-ACETYLAMINO-2-ETHOXYCARBONYL-3-(2-FURYL)-PROPANAMIDE.", "inchikey": "UZTVTCNHIQEZFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O5S/c1-4-23-14(22)16(19-11(3)20,8-12-6-5-7-24-12)13(21)18-15-17-9-10(2)25-15/h5-7,9H,4,8H2,1-3H3,(H,19,20)(H,17,18,21)", "smiles": "CCOC(=O)C(Cc1occc1)(NC(=O)C)C(=O)Nc2ncc(C)s2"}, {"compound_id": 3123012, "pref_name": "CAMLIPIXANT", "inchikey": "SEHLMRJSQFAPCJ-HNNXBMFYSA-N", "inchi": "InChI=1S/C23H24F2N4O4/c1-13-4-5-29-18(11-15-12-28(6-7-33-15)23(31)32-3)21(27-19(29)8-13)20-16(24)9-14(10-17(20)25)22(30)26-2/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H,26,30)/t15-/m0/s1", "smiles": "CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@H]2CN(C(=O)OC)CCO2)c(F)c1"}, {"compound_id": 3203266, "pref_name": "2-BROMO-N-(4-CHLORO-2-(2-CHLOROBENZOYL)PHENYL)ACETAMIDE", "inchikey": "JQMAWYRGSOSWNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrCl2NO2/c16-8-14(20)19-13-6-5-9(17)7-11(13)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20)", "smiles": "Clc1ccc(NC(=O)CBr)c(c1)C(=O)c1ccccc1Cl"}, {"compound_id": 3228520, "pref_name": "ISOPROPYL 4-(4-NITROPHENYL)BUTYRATE", "inchikey": "WQUVMYDZSHRUNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO4/c1-10(2)18-13(15)5-3-4-11-6-8-12(9-7-11)14(16)17/h6-10H,3-5H2,1-2H3", "smiles": "CC(C)OC(=O)CCCc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3213611, "pref_name": "PHENYL METHYLCARBAMATE", "inchikey": "SCWKRWCUMCMVPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-9-8(10)11-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)", "smiles": "CNC(=O)Oc1ccccc1"}, {"compound_id": 3436482, "pref_name": "2-METHYL-3-{4-[(2-PHENYL-4-QUINAZOLINYL)AMINO]BENZOYL}-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "LPCPXSOUWCEIPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17N5OS2/c1-15-29(28-24(31)32-15)23(30)17-11-13-18(14-12-17)25-22-19-9-5-6-10-20(19)26-21(27-22)16-7-3-2-4-8-16/h2-14H,1H3,(H-,25,26,27,28,30,31)", "smiles": "Cc1sc([S-])n[n+]1C(=O)c2ccc(Nc3nc(nc4ccccc34)c5ccccc5)cc2"}, {"compound_id": 3229024, "pref_name": "2-NITROACETOPHENONE", "inchikey": "SUGXZLKUDLDTKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3", "smiles": "CC(=O)c1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3207692, "pref_name": "2-[2-(PHENYLMETHOXY)ETHYL]PYRIDINE", "inchikey": "JUKWUVUJUABESO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO/c1-2-6-13(7-3-1)12-16-11-9-14-8-4-5-10-15-14/h1-8,10H,9,11-12H2", "smiles": "C(Cc1ncccc1)OCc1ccccc1"}, {"compound_id": 3207790, "pref_name": "O-TOLYL 3-METHYLSALICYLATE", "inchikey": "KFCUPCVFZAWPRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-10-6-3-4-9-13(10)18-15(17)12-8-5-7-11(2)14(12)16/h3-9,16H,1-2H3", "smiles": "Cc1cccc(C(=O)Oc2c(C)cccc2)c1O"}, {"compound_id": 3239529, "pref_name": "BENZENESULFONIC ACID, 2-AMINO-5-(6-METHYL-2-BENZOTHIAZOLYL)-", "inchikey": "SGFXNJIQRFEOIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O3S2/c1-8-2-5-11-12(6-8)20-14(16-11)9-3-4-10(15)13(7-9)21(17,18)19/h2-7H,15H2,1H3,(H,17,18,19)", "smiles": "Cc1cc2c(cc1)nc(s2)c1ccc(N)c(c1)S(=O)(=O)O"}, {"compound_id": 3254426, "pref_name": "4-[(5,6-DIHYDRO-4H-1,3-THIAZIN-2-YL)AMINO]-3,5-DIMETHYLPHENOL", "inchikey": "FXWQWFCVDXMJNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2OS/c1-8-6-10(15)7-9(2)11(8)14-12-13-4-3-5-16-12/h6-7,15H,3-5H2,1-2H3,(H,13,14)", "smiles": "CC1=CC(=CC(=C1NC2=NCCCS2)C)O"}, {"compound_id": 3227862, "pref_name": "4,4-DIMETHYL-1,2-OXAZOLIDIN-3-ONE", "inchikey": "UUXRXRHXOZHHJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO2/c1-5(2)3-8-6-4(5)7/h3H2,1-2H3,(H,6,7)", "smiles": "CC1(C)CONC1=O"}, {"compound_id": 3203079, "pref_name": "BENZAMIDE, 3-AMINO-N-[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]-", "inchikey": "FFSCMMOUQKDVKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl3N4O2/c17-9-5-11(18)15(12(19)6-9)23-14(24)7-13(22-23)21-16(25)8-2-1-3-10(20)4-8/h1-6H,7,20H2,(H,21,22,25)", "smiles": "Nc1cccc(c1)C(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3454369, "pref_name": "N-BUTYL-N-ETHYL-4-METHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "VMJLYNLJCLJORD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17Cl3N4/c1-4-6-7-18(5-2)10-16-8(3)15-9(17-10)11(12,13)14/h4-7H2,1-3H3", "smiles": "CCCCN(CC)c1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3447621, "pref_name": "(3AS,6AR)-5-DECYLTETRAHYDROFURO[2,3-B]FURAN-2(6AH)-ONE", "inchikey": "JIZACMWQODXUPV-XWDNMSNZSA-N", "inchi": "InChI=1S/C16H28O3/c1-2-3-4-5-6-7-8-9-10-14-11-13-12-15(17)19-16(13)18-14/h13-14,16H,2-12H2,1H3/t13-,14?,16+/m0/s1", "smiles": "CCCCCCCCCCC1C[C@H]2CC(=O)O[C@H]2O1"}, {"compound_id": 3234426, "pref_name": "(ETHYLBENZYL)HEXADECYLDIMETHYLAMMONIUM CHLORIDE", "inchikey": "JVEFNBPMJVTNHW-UHFFFAOYSA-M", "inchi": "InChI=1/C27H50N.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-24-28(3,4)25-27-23-20-19-22-26(27)6-2;/h19-20,22-23H,5-18,21,24-25H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=C(C1)CC)C[N+](C)(C)CCCCCCCCCCCCCCCC"}, {"compound_id": 3243626, "pref_name": "4-CHLORO-2,5-DIMETHYLBENZENETHIOL", "inchikey": "OJYSHGUXHULIBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClS/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,1-2H3", "smiles": "Cc1cc(S)c(C)cc1Cl"}, {"compound_id": 3213836, "pref_name": "BIS(2,3-EPOXYPROPYL) CYCLOHEX-4-ENE-1,2-DICARBOXYLATE", "inchikey": "KTPIWUHKYIJBCR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h1-2,9-12H,3-8H2", "smiles": "O=C(OCC1OC1)C2CC=CCC2C(=O)OCC3OC3"}, {"compound_id": 2322364, "pref_name": "IRX-4204", "inchikey": "BOOOLEGQBVUTKC-NVQSDHBMSA-N", "inchi": "InChI=1S/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26)/b8-7+,16-13+/t18-,24-/m1/s1", "smiles": "CC(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\\C(=O)O"}, {"compound_id": 3195463, "pref_name": "2-METHYLPROPYL 5-CHLORO-2,2-DIMETHYLPENTANOATE", "inchikey": "KPAZLWVDWUAYII-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21ClO2/c1-9(2)8-14-10(13)11(3,4)6-5-7-12/h9H,5-8H2,1-4H3", "smiles": "CC(C)COC(=O)C(C)(C)CCCCl"}, {"compound_id": 3193387, "pref_name": "2-((PHENYLMETHYL)AMINO)BENZOIC ACID", "inchikey": "JGQKORRBYIBYOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)", "smiles": "OC(=O)c1c(NCc2ccccc2)cccc1"}, {"compound_id": 2128736, "pref_name": "ZOPICLONE", "inchikey": "GBBSUAFBMRNDJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3", "smiles": "CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1"}, {"compound_id": 3431569, "pref_name": "METHYL 6-HYDROXYANGOLENSATE", "inchikey": "GOYZKWCPWBKPIG-WCORHPHQSA-N", "inchi": "InChI=1S/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3/t16-,18-,20?,21-,22-,25-,26-,27-/m0/s1", "smiles": "COC(=O)C(O)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@]34CC(=O)O[C@@H](c5cocc5)[C@]3(C)CC[C@@H](C4=C)[C@]12C"}, {"compound_id": 3238169, "pref_name": "PYRAZINE, 2-METHYL-3-(METHYLTHIO)-", "inchikey": "PPPFFGVGWFKTHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3", "smiles": "CSc1nccnc1C"}, {"compound_id": 3211173, "pref_name": "3,7-DIAMINOBENZO[B]PHENOXAZINYLIUM ACETATE", "inchikey": "UAYHZCYZNJADKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N3O.C2H4O2/c17-10-4-5-13-15(7-10)20-16-8-11-9(6-14(16)19-13)2-1-3-12(11)18;1-2(3)4/h1-8,19H,17-18H2;1H3,(H,3,4)", "smiles": "O=C([O-])C.O1C2=CC(N)=CC=C2[NH2+]C3=CC=4C=CC=C(N)C4C=C13"}, {"compound_id": 3227559, "pref_name": "DISODIUM 3-[(4-AMINO-1-NAPHTHYL)AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "DEGUEHYEGPBHMG-UHFFFAOYSA-L", "inchi": "InChI=1/C20H15N3O6S2.2Na/c21-17-8-9-18(14-5-2-1-4-13(14)17)23-22-12-10-16-15(20(11-12)31(27,28)29)6-3-7-19(16)30(24,25)26;;/h1-11H,21H2,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC(N=NC3=CC=C(N)C=4C=CC=CC34)=CC2S(=O)(=O)[O-]"}, {"compound_id": 3210000, "pref_name": "2,6-DIBROMO-4-METHYLANISOLE", "inchikey": "IHOLQYYMMKYVLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Br2O/c1-5-3-6(9)8(11-2)7(10)4-5/h3-4H,1-2H3", "smiles": "COc1c(Br)cc(C)cc1Br"}, {"compound_id": 2134167, "pref_name": "FOSNETUPITANT", "inchikey": "HZIYEEMJNBKMJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)", "smiles": "Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1"}, {"compound_id": 3442042, "pref_name": "1-SEC-BUTYL-3-(HYDROXY(2,4,5-TRIMETHOXYPHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "LTFSRMGIRPJUCJ-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H23NO6/c1-6-10(2)19-9-12(20)16(18(19)22)17(21)11-7-14(24-4)15(25-5)8-13(11)23-3/h7-8,10,21H,6,9H2,1-5H3/b17-16-", "smiles": "CCC(C)N1CC(=O)\\C(=C(\\O)/c2cc(OC)c(OC)cc2OC)\\C1=O"}, {"compound_id": 3200425, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[7-HYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXOCHROMEN-3-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "IEYYAUPNGATRNW-XTLXVGOWSA-N", "inchi": "InChI=1S/C22H20O12/c1-31-13-6-8(2-5-11(13)24)18-19(14(25)10-4-3-9(23)7-12(10)32-18)33-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-24,26-28H,1H3,(H,29,30)/t15-,16-,17+,20-,22?/m0/s1", "smiles": "COc1cc(ccc1O)c1c(c(=O)c2ccc(cc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3252521, "pref_name": "1,2,3,4-TETRAMETHYLCYCLOPENTADIENE", "inchikey": "VNPQQEYMXYCAEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14/c1-6-5-7(2)9(4)8(6)3/h5H2,1-4H3", "smiles": "CC1=C(C(=C(C1)C)C)C"}, {"compound_id": 3250908, "pref_name": "N-METHYL-BIS-HEPTAFLUOROBUTYRAMIDE", "inchikey": "BCQYNSPESDDJBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3F14NO2/c1-24(2(25)4(10,11)6(14,15)8(18,19)20)3(26)5(12,13)7(16,17)9(21,22)23/h1H3", "smiles": "CN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3234734, "pref_name": "1,5-DIMETHYLPYRROLIDIN-2-ONE", "inchikey": "FILVIKOEJGORQS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11NO/c1-5-3-4-6(8)7(5)2/h5H,3-4H2,1-2H3", "smiles": "O=C1N(C)C(C)CC1"}, {"compound_id": 2124260, "pref_name": "IMIQUIMOD", "inchikey": "DOUYETYNHWVLEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)", "smiles": "CC(C)Cn1cnc2c(N)nc3ccccc3c21"}, {"compound_id": 3259173, "pref_name": "N2-[(1-[1,1'-BIPHENYL]-4-YL-1-METHYLETHOXY)CARBONYL]-L-ASPARAGINE", "inchikey": "JCYLLFHJPWLHKD-INIZCTEOSA-N", "inchi": "InChI=1/C20H22N2O5/c1-20(2,27-19(26)22-16(18(24)25)12-17(21)23)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3,(H2,21,23)(H,22,26)(H,24,25)", "smiles": "O=C(OC(C=1C=CC(=CC1)C=2C=CC=CC2)(C)C)NC(C(=O)O)CC(=O)N"}, {"compound_id": 3428470, "pref_name": "N-(HEPTAMETHYLENEIMINO)METHYLENEBISPHOSPHONIC ACID", "inchikey": "QWFJZUBFVKIERX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-6-4-2-1-3-5-7-9/h8H,1-7H2,(H2,10,11,12)(H2,13,14,15)", "smiles": "OP(=O)(O)C(N1CCCCCCC1)P(=O)(O)O"}, {"compound_id": 3212032, "pref_name": "BROMOCYCLOHEXANE", "inchikey": "AQNQQHJNRPDOQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2", "smiles": "BrC1CCCCC1"}, {"compound_id": 3194352, "pref_name": "[[2,2-THIOBIS[3-OCTYLPHENOLATO]](2-)-O,O,S]NICKEL", "inchikey": "XWUFQKWBYBAZGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H42O2S/c1-3-5-7-9-11-13-17-23-19-15-21-25(29)27(23)31-28-24(20-16-22-26(28)30)18-14-12-10-8-6-4-2/h15-16,19-22,29-30H,3-14,17-18H2,1-2H3", "smiles": "[Ni++].CCCCCCCCc1cccc([O-])c1Sc2c([O-])cccc2CCCCCCCC"}, {"compound_id": 3232230, "pref_name": "2-(ETHYL(3-METHYLPHENYL)AMINO)ETHYL 3-(TRICHLOROMETHYL)BENZOATE", "inchikey": "WQSYEFNVEXAEBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20Cl3NO2/c1-3-23(17-9-4-6-14(2)12-17)10-11-25-18(24)15-7-5-8-16(13-15)19(20,21)22/h4-9,12-13H,3,10-11H2,1-2H3", "smiles": "CCN(CCOC(=O)c1cc(ccc1)C(Cl)(Cl)Cl)c1cc(C)ccc1"}, {"compound_id": 3236733, "pref_name": "FENTHION-ETHYL", "inchikey": "WGWJBWHBOKETRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19O3PS2/c1-5-13-16(17,14-6-2)15-11-7-8-12(18-4)10(3)9-11/h7-9H,5-6H2,1-4H3", "smiles": "CCOP(=S)(OCC)Oc1cc(C)c(SC)cc1"}, {"compound_id": 3451074, "pref_name": "N-(2,5-DIMETHOXYBENZYL)DODECANAMIDE", "inchikey": "IGCIGIHMSJBFQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35NO3/c1-4-5-6-7-8-9-10-11-12-13-21(23)22-17-18-16-19(24-2)14-15-20(18)25-3/h14-16H,4-13,17H2,1-3H3,(H,22,23)", "smiles": "CCCCCCCCCCCC(=O)NCc1cc(OC)ccc1OC"}, {"compound_id": 3439961, "pref_name": 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"smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(Cc4ccccc4)C(=O)N3Cc5ccccc5"}, {"compound_id": 3209578, "pref_name": "2,4,4-TRIMETHYLHEXANE-1,6-DIAMINE", "inchikey": "DPQHRXRAZHNGRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22N2/c1-8(7-11)6-9(2,3)4-5-10/h8H,4-7,10-11H2,1-3H3/t8-/m0/s1", "smiles": "CC(CN)CC(C)(C)CCN"}, {"compound_id": 2125721, "pref_name": "ALAGEBRIUM", "inchikey": "LYLFQLCLUXOFOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1", "smiles": "Cc1sc[n+](CC(=O)c2ccccc2)c1C"}, {"compound_id": 3242109, "pref_name": "2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOIC ACID (DL-NAPROXEN)", "inchikey": "CMWTZPSULFXXJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)", "smiles": "CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O"}, {"compound_id": 3439901, "pref_name": "(2E)-3-(4-PIPERIDIN-1-YLPHENYL)-1-THIOPHEN-2-YLPROP-2-EN-1-ONE", "inchikey": "PEEHJHNPSOPBHE-DHZHZOJOSA-N", "inchi": "InChI=1S/C18H19NOS/c20-17(18-5-4-14-21-18)11-8-15-6-9-16(10-7-15)19-12-2-1-3-13-19/h4-11,14H,1-3,12-13H2/b11-8+", "smiles": "O=C(\\C=C\\c1ccc(cc1)N2CCCCC2)c3cccs3"}, {"compound_id": 3436089, "pref_name": "(R)-ETHYL 5-AMINO-4-(2-BROMOPYRIDIN-3-YL)-2-METHYL-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "FLPPJFMEXWGXBF-INIZCTEOSA-N", "inchi": "InChI=1S/C21H22BrN3O3/c1-3-27-21(26)15-11(2)28-20-17(16(15)13-8-6-10-24-19(13)22)18(23)12-7-4-5-9-14(12)25-20/h6,8,10,16H,3-5,7,9H2,1-2H3,(H2,23,25)/t16-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4cccnc4Br"}, {"compound_id": 3259869, "pref_name": "3,3,6-TRIMETHYLINDAN-5-OL", "inchikey": "WAOVQCLZCDCKAM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-8-6-9-4-5-12(2,3)10(9)7-11(8)13/h6-7,13H,4-5H2,1-3H3", "smiles": "OC=1C=C2C(=CC1C)CCC2(C)C"}, {"compound_id": 3194183, "pref_name": "FURFURYL PROPYL DISULFIDE", "inchikey": "YCXWJNAAXGVFED-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12OS2/c1-2-6-10-11-7-8-4-3-5-9-8/h3-5H,2,6-7H2,1H3", "smiles": "CCCSSCc1ccco1"}, {"compound_id": 3209627, "pref_name": "2,2',3,4,4',5'-HEXACHLOROBIPHENYL (PCB 138)", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H", "smiles": "Clc1cc(Cl)c(cc1Cl)-c1ccc(Cl)c(Cl)c1Cl"}, {"compound_id": 3257325, "pref_name": "ETHYL 4-HYDROXY-3-NITROBENZOATE", "inchikey": "FBHJNBWUGONVNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(O)c(c1)[N+]([O-])=O"}, {"compound_id": 3224069, "pref_name": "3-[(2,4-DIHYDRO-2,4-DIMETHYL-3H-1,2,4-TRIAZOL-3-YLIDENE)HYDRAZONO]-1-METHYL-2-PHENYL-3H-INDOLIUM CHLORIDE", "inchikey": "CNKXSGBFDSBULR-UHFFFAOYSA-M", "inchi": "InChI=1/C19H19N6.ClH/c1-23-13-20-25(3)19(23)22-21-17-15-11-7-8-12-16(15)24(2)18(17)14-9-5-4-6-10-14;/h4-13H,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].N(N=C1N(N=CN1C)C)=C2C=3C=CC=CC3[N+](=C2C=4C=CC=CC4)C"}, {"compound_id": 3448411, "pref_name": "DESACETYL SALANNIN", "inchikey": "MJNRBOGIPLCVIM-LJEOTECVSA-N", "inchi": "InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@@]2(C)[C@H](C[C@@H](O)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@H](C(=C5[C@@]14C)C)c6cocc6)[C@H]23)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3222351, "pref_name": "DIHYDRO-5-(HYDROXYMETHYL)-4,4-DIMETHYLFURAN-2(3H)-ONE", "inchikey": "SDABEAVZPANNJV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O3/c1-7(2)3-6(9)10-5(7)4-8/h5,8H,3-4H2,1-2H3", "smiles": "O=C1OC(CO)C(C)(C)C1"}, {"compound_id": 3215929, "pref_name": "DIHYDRORESVERATROL", "inchikey": "HITJFUSPLYBJPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2", "smiles": "Oc1ccc(CCc2cc(O)cc(O)c2)cc1"}, {"compound_id": 3251388, "pref_name": "(3-CHLOROPROPYL)CYCLOHEXANE", "inchikey": "QEISABAAOUXQNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17Cl/c10-8-4-7-9-5-2-1-3-6-9/h9H,1-8H2", "smiles": "ClCCCC1CCCCC1"}, {"compound_id": 2320358, "pref_name": "BARBITAL", "inchikey": "FTOAOBMCPZCFFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)", "smiles": "CCC1(CC)C(=O)NC(=O)NC1=O"}, {"compound_id": 3217394, "pref_name": "[4-[[6,7-BIS(2-METHOXYETHOXY)QUINAZOLIN-4-YL]AMINO]-2-ETHYNYLPHENYL] HYDROGEN SULFATE", "inchikey": "WBMXSWDFNCZNQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O8S/c1-4-15-11-16(5-6-19(15)33-34(26,27)28)25-22-17-12-20(31-9-7-29-2)21(32-10-8-30-3)13-18(17)23-14-24-22/h1,5-6,11-14H,7-10H2,2-3H3,(H,23,24,25)(H,26,27,28)", "smiles": "C#Cc1cc(ccc1OS(=O)(=O)O)Nc1c2cc(c(cc2ncn1)OCCOC)OCCOC"}, {"compound_id": 3447328, "pref_name": "6ALPHA-HYDROXYDIISOPHORONE", "inchikey": "CUIHZTAQXSGFRY-ZTFGCOKTSA-N", "inchi": "InChI=1S/C18H28O3/c1-15(2)8-17(5)6-11-13(18(21,9-15)10-17)12(19)7-16(3,4)14(11)20/h14,20-21H,6-10H2,1-5H3/t14-,17-,18-/m1/s1", "smiles": "CC1(C)C[C@@]2(C)CC3=C(C(=O)CC(C)(C)[C@@H]3O)[C@@](O)(C1)C2"}, {"compound_id": 3455209, "pref_name": "METHYL 4-(BENZYLAMINO)-6-METHYL-1,3,5-TRIAZINE-2-CARBOXYLATE", "inchikey": "ZQWVDWRLJSOXOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O2/c1-9-15-11(12(18)19-2)17-13(16-9)14-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15,16,17)", "smiles": "COC(=O)c1nc(C)nc(NCc2ccccc2)n1"}, {"compound_id": 3444352, "pref_name": "(E)-METHYL-3-(4-METHOXYPHENYL)-2-(PHENYL)-PROP-2-ENOATE", "inchikey": "NBFMUJKEELNQMY-FOWTUZBSSA-N", "inchi": "InChI=1S/C17H16O3/c1-19-15-10-8-13(9-11-15)12-16(17(18)20-2)14-6-4-3-5-7-14/h3-12H,1-2H3/b16-12+", "smiles": "COC(=O)\\C(=C\\c1ccc(OC)cc1)\\c2ccccc2"}, {"compound_id": 3454281, "pref_name": "AZOXYSTROBIN", "inchikey": "WFDXOXNFNRHQEC-LGMDPLHJSA-N", "inchi": "InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13-", "smiles": "CO\\C=C(/C(=O)OC)\\c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2"}, {"compound_id": 3237149, "pref_name": "5-({4-[2-(5-ETHYLPYRIDIN-2-YL)-2-HYDROXYETHOXY]PHENYL}METHYL)-1,3-THIAZOLIDINE-2,4-DIONE", "inchikey": "RMTFRGFLVHAYCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,16-17,22H,2,9,11H2,1H3,(H,21,23,24)", "smiles": "CCc1ccc(C(COc2ccc(cc2)CC2C(=NC(=O)S2)O)O)nc1"}, {"compound_id": 3231871, "pref_name": "2-(2-ETHOXYETHOXY)ETHYL ACETATE", "inchikey": "FPZWZCWUIYYYBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O4/c1-3-10-4-5-11-6-7-12-8(2)9/h3-7H2,1-2H3", "smiles": "CCOCCOCCOC(C)=O"}, {"compound_id": 3222522, "pref_name": "FENPROPIMORPHIC ACID", "inchikey": "OZMMLYFAEKBWEE-OAGGEKHMSA-N", "inchi": "InChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)", "smiles": "CC(CN1CC(C)OC(C)C1)Cc1ccc(cc1)C(C)(C)C(O)=O"}, {"compound_id": 3451371, "pref_name": "(E)-2-(4-BROMOPHENYL)-8-(3,4-DIMETHOXYBENZYLIDENE)-3-(3,4-DIMETHOXYPHENYL)-2,3,3A,4,5,6,7,8-CYCLOHEPTA [C]PYRAZOLES", "inchikey": "UKBZXHTZRSZVKM-HEHNFIMWSA-N", "inchi": "InChI=1S/C31H33BrN2O4/c1-35-26-15-9-20(18-28(26)37-3)17-21-7-5-6-8-25-30(21)33-34(24-13-11-23(32)12-14-24)31(25)22-10-16-27(36-2)29(19-22)38-4/h9-19,25,31H,5-8H2,1-4H3/b21-17+", "smiles": "COc1ccc(\\C=C\\2/CCCCC3C(N(N=C23)c4ccc(Br)cc4)c5ccc(OC)c(OC)c5)cc1OC"}, {"compound_id": 3202349, "pref_name": "CYCLOPENTADECANOL", "inchikey": "FFVHXGZXDRXFLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h15-16H,1-14H2", "smiles": "OC1CCCCCCCCCCCCCC1"}, {"compound_id": 3457988, "pref_name": "(4-ISOPROPYL-2-METHYL-5-OXO-1-PHENYL-2,5-DIHYDRO-1H-PYRAZOL-3-YL)METHYL 2-(2,3-DIMETHYLPHENYLAMINO)BENZOATE", "inchikey": "WCNHNVCLRAULBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N3O3/c1-19(2)27-26(31(5)32(28(27)33)22-13-7-6-8-14-22)18-35-29(34)23-15-9-10-16-25(23)30-24-17-11-12-20(3)21(24)4/h6-17,19,30H,18H2,1-5H3", "smiles": "CC(C)C1=C(COC(=O)c2ccccc2Nc3cccc(C)c3C)N(C)N(C1=O)c4ccccc4"}, {"compound_id": 3257762, "pref_name": "PROTOVERATRINE B", "inchikey": "BFLXOMFFVWQPAZ-CEEVVQPDSA-N", "inchi": "InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1", "smiles": "CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)[C@@](C)(O)[C@@H](C)O"}, {"compound_id": 3249546, "pref_name": "1-METHYL-4-[(METHYLPHENYLHYDRAZONO)METHYL]PYRIDINIUM ACETATE", "inchikey": "ZLUHYKZBAAPWEH-UHFFFAOYSA-M", "inchi": "InChI=1/C14H16N3.C2H4O2/c1-16-10-8-13(9-11-16)12-15-17(2)14-6-4-3-5-7-14;1-2(3)4/h3-12H,1-2H3;1H3,(H,3,4)/q+1;/p-1", "smiles": "[O-]C(C)=O.C[n+]2ccc(C=NN(C)c1ccccc1)cc2"}, {"compound_id": 3204681, "pref_name": "10-UNDECENAL, 2-ETHYLIDENE-", "inchikey": "BGAYGLVXLJBTTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-3-5-6-7-8-9-10-11-13(4-2)12-14/h3-4,12H,1,5-11H2,2H3/b13-4+", "smiles": "C/C=C(CCCCCCCC=C)/C=O"}, {"compound_id": 3237388, "pref_name": "CYCLOHEXYLTRIMETHOXYSILANE", "inchikey": "MEWFSXFFGFDHGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O3Si/c1-10-13(11-2,12-3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3", "smiles": "CO[Si](OC)(OC)C1CCCCC1"}, {"compound_id": 3456930, "pref_name": "5-(METHOXY(2-(((1-(4-(TRIFLUOROMETHYL)PHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)METHYL)-3-METHYLISOXAZOLE", "inchikey": "CLVKLTWCEWOCBD-VXEJUVPYSA-N", "inchi": "InChI=1S/C22H20F3N3O2/c1-14-12-20(30-28-14)21(29-3)19-7-5-4-6-17(19)13-26-27-15(2)16-8-10-18(11-9-16)22(23,24)25/h4-13,21H,1-3H3/b26-13+,27-15+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3445172, "pref_name": "N1(4-METHOXY PHENYL)N3{4[2-HYDROXY-3(5-CARBETHOXY,6-METHYL-2-THIO-4(2NITRO-HENYL)1,2,3,4-TETRAHYDROPYRIMIDINE-1-YL)PROPOXY]BENZYLIDENE}THIOUREA", "inchikey": "NOPLNLQHOOTDBL-ATZGPIRCSA-N", "inchi": "InChI=1S/C32H33N5O7S2/c1-4-43-30(39)28-20(2)36(32(46)35-29(28)24-9-5-7-11-26(24)37(40)41)18-22(38)19-44-23-15-13-21(14-16-23)17-33-31(45)34-25-10-6-8-12-27(25)42-3/h5-17,22,29,38H,4,18-19H2,1-3H3,(H,34,45)(H,35,46)/b33-17+", "smiles": "CCOC(=O)C1=C(C)N(CC(O)COc2ccc(\\C=N\\C(=S)Nc3ccccc3OC)cc2)C(=S)NC1c4ccccc4[N+](=O)[O-]"}, {"compound_id": 3216936, "pref_name": "OXIRAMIDE", "inchikey": "DTOKETCXTCHCDD-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/p-1/t15-,17-,21-;/m1./s1", "smiles": "NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1.[Na+]"}, {"compound_id": 3449361, "pref_name": "3-METHYL-1-(3-NITROPHENYL)-6-(TRIFLUOROMETHYL)PYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "IHGRNZIZBBLPNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7F3N4O2S2/c1-6-9-10(17-12(13(14,15)16)24-11(9)23)19(18-6)7-3-2-4-8(5-7)20(21)22/h2-5H,1H3", "smiles": "Cc1nn(c2N=C(SC(=S)c12)C(F)(F)F)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3242987, "pref_name": "N-CYCLOHEXYLBUTANE-1,4-DIAMINE", "inchikey": "XXCZIZBMFPDINL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N2/c11-8-4-5-9-12-10-6-2-1-3-7-10/h10,12H,1-9,11H2", "smiles": "NCCCCNC1CCCCC1"}, {"compound_id": 3197533, "pref_name": "2,6-DIBROMO-4-ETHYLPHENOL", "inchikey": "XSNHMPFGJLEOTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Br2O/c1-2-5-3-6(9)8(11)7(10)4-5/h3-4,11H,2H2,1H3", "smiles": "CCc1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3237224, "pref_name": "2-ETHYL-1-BUTANOL", "inchikey": "TZYRSLHNPKPEFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3", "smiles": "CCC(CC)CO"}, {"compound_id": 3200867, "pref_name": "4-CHLORO-3,5-DINITROBENZAMIDE", "inchikey": "XIYABENEBOSULF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClN3O5/c8-6-4(10(13)14)1-3(7(9)12)2-5(6)11(15)16/h1-2H,(H2,9,12)", "smiles": "NC(=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3223955, "pref_name": "RIGIN", "inchikey": "UEJYSALTSUZXFV-SRVKXCTJSA-N", "inchi": "InChI=1S/C18H32N8O6/c19-9-14(28)24-10(5-6-13(20)27)16(30)26-8-2-4-12(26)15(29)25-11(17(31)32)3-1-7-23-18(21)22/h10-12H,1-9,19H2,(H2,20,27)(H,24,28)(H,25,29)(H,31,32)(H4,21,22,23)/t10-,11-,12-/m0/s1", "smiles": "NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O"}, {"compound_id": 3454910, "pref_name": "4-PROPYL-2,6,7-TRIOXA-1-PHOSPHA-BIC YCLO[2.2.2]OCTANE1-OXIDE", "inchikey": "UQIFWHFHQUNJBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13O4P/c1-2-3-7-4-9-12(8,10-5-7)11-6-7/h2-6H2,1H3", "smiles": "CCCC12COP(=O)(OC1)OC2"}, {"compound_id": 3224125, "pref_name": "5-BUTYL-3-CHLORODIHYDROFURAN-2(3H)-ONE", "inchikey": "JRJNBIWGQOPZJU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13ClO2/c1-2-3-4-6-5-7(9)8(10)11-6/h6-7H,2-5H2,1H3", "smiles": "O=C1OC(CCCC)CC1Cl"}, {"compound_id": 3224922, "pref_name": "BENZOIC ACID, 2,2'-[1,4-PHENYLENEBIS(CARBONYLIMINO)]BIS-", "inchikey": "OZTGEJJJJHPYJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N2O6/c25-19(23-17-7-3-1-5-15(17)21(27)28)13-9-11-14(12-10-13)20(26)24-18-8-4-2-6-16(18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)", "smiles": "OC(=O)C1=CC=CC=C1NC(=O)C1=CC=C(C=C1)C(=O)NC1=CC=CC=C1C(O)=O"}, {"compound_id": 3198365, "pref_name": "[D-LEU1]MC\u2010HTYR", "inchikey": "NIUNWCDFPXGJEK-QXTGSMIGSA-N", "inchi": "InChI=1S/C56H80N10O13/c1-31(2)28-44-53(74)62-42(24-20-37-18-21-39(67)22-19-37)52(73)65-47(55(77)78)35(6)49(70)61-41(16-13-27-59-56(57)58)51(72)60-40(23-17-32(3)29-33(4)45(79-9)30-38-14-11-10-12-15-38)34(5)48(69)63-43(54(75)76)25-26-46(68)66(8)36(7)50(71)64-44/h10-12,14-15,17-19,21-23,29,31,33-35,40-45,47,67H,7,13,16,20,24-28,30H2,1-6,8-9H3,(H,60,72)(H,61,70)(H,62,74)(H,63,69)(H,64,71)(H,65,73)(H,75,76)(H,77,78)(H4,57,58,59)/b23-17+,32-29+/t33-,34-,35-,40-,41-,42-,43+,44+,45-,47+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3208902, "pref_name": "5-ANILINO-2-[(P-TOLYL)AMINO]TEREPHTHALIC ACID", "inchikey": "SVKUUKYLRANQTP-UHFFFAOYSA-N", "inchi": "InChI=1/C21H18N2O4/c1-13-7-9-15(10-8-13)23-19-12-16(20(24)25)18(11-17(19)21(26)27)22-14-5-3-2-4-6-14/h2-12,22-23H,1H3,(H,24,25)(H,26,27)", "smiles": "O=C(O)C=1C=C(NC2=CC=C(C=C2)C)C(=CC1NC=3C=CC=CC3)C(=O)O"}, {"compound_id": 3248213, "pref_name": "COUMARIN-3-CARBOXYLIC ACID", "inchikey": "ACMLKANOGIVEPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)", "smiles": "OC(=O)c1cc2c(oc1=O)cccc2"}, {"compound_id": 3260669, "pref_name": "ETHYLENEBIS[CHLORODIMETHYLSILANE]", "inchikey": "VGQOKOYKFDUPPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16Cl2Si2/c1-9(2,7)5-6-10(3,4)8/h5-6H2,1-4H3", "smiles": "Cl[Si](C)(C)CC[Si](Cl)(C)C"}, {"compound_id": 3261936, "pref_name": "5-(3,5-DINITRO-2-HYDROXYPHENYLAZO)-6-HYDROXY-M-METHYLACETANILIDE", "inchikey": "YRAINWPKPRBSTH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H13N5O7/c1-7-3-10(16-8(2)21)14(22)11(4-7)17-18-12-5-9(19(24)25)6-13(15(12)23)20(26)27/h3-6,22-23H,1-2H3,(H,16,21)", "smiles": "O=C(NC1=CC(=CC(N=NC=2C=C(C=C(C2O)[N+](=O)[O-])[N+](=O)[O-])=C1O)C)C"}, {"compound_id": 3203431, "pref_name": "CEFROXADINE", "inchikey": "RDMOROXKXONCAL-UEKVPHQBSA-N", "inchi": "InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1", "smiles": "COC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O"}, {"compound_id": 3216848, "pref_name": "BICYCLO[2.2.1]HEPT-5-EN-2-YLMETHYL DIMETHYL PHOSPHITE", "inchikey": "JLXZKMOMWUDKLK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17O3P/c1-11-14(12-2)13-7-10-6-8-3-4-9(10)5-8/h3-4,8-10H,5-7H2,1-2H3", "smiles": "O(P(OC)OCC1CC2C=CC1C2)C"}, {"compound_id": 3194834, "pref_name": "1,1-DIMETHOXYETHYL(DIMETHYL)AMINE", "inchikey": "FBZVZUSVGKOWHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO2/c1-6(8-4,9-5)7(2)3/h1-5H3", "smiles": "COC(C)(OC)[NH+](C)C"}, {"compound_id": 3457645, "pref_name": "2-(4-(2-(5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YLTHIO)ETHOXY)BENZYLIDENE)MALONONITRILE", "inchikey": "TWTBJXYZGZIUTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClN4O2S/c21-17-5-3-16(4-6-17)19-24-25-20(27-19)28-10-9-26-18-7-1-14(2-8-18)11-15(12-22)13-23/h1-8,11H,9-10H2", "smiles": "Clc1ccc(cc1)c2oc(SCCOc3ccc(C=C(C#N)C#N)cc3)nn2"}, {"compound_id": 3206313, "pref_name": "BUTYLATE", "inchikey": "BMTAFVWTTFSTOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3", "smiles": "CCSC(=O)N(CC(C)C)CC(C)C"}, {"compound_id": 2324645, "pref_name": "GSK-2556286", "inchikey": "AZOFJHATIPDIER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O3/c1-12-4-3-5-16(13(12)2)24-15-6-8-21(9-7-15)11-14-10-17(22)20-18(23)19-14/h3-5,10,15H,6-9,11H2,1-2H3,(H2,19,20,22,23)", "smiles": "Cc1cccc(OC2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)c1C"}, {"compound_id": 3231478, "pref_name": "PENTYL O-ANISATE", "inchikey": "TYLMQMJLOUNOGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-3-4-7-10-16-13(14)11-8-5-6-9-12(11)15-2/h5-6,8-9H,3-4,7,10H2,1-2H3", "smiles": "CCCCCOC(=O)c1ccccc1OC"}, {"compound_id": 3209398, "pref_name": "BENZYL ALCOHOL, 3,5-DIHYDROXY-", "inchikey": "NGYYFWGABVVEPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2", "smiles": "OCc1cc(O)cc(O)c1"}, {"compound_id": 3449862, "pref_name": "(+)-(R)-ETHYL 3-(3-(1-PHENYLETHYL)UREIDO)BENZOATE ", "inchikey": "SLOMJAZUWPWGSY-CYBMUJFWSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-3-23-17(21)15-10-7-11-16(12-15)20-18(22)19-13(2)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3,(H2,19,20,22)/t13-/m1/s1", "smiles": "CCOC(=O)c1cccc(NC(=O)N[C@H](C)c2ccccc2)c1"}, {"compound_id": 3251663, "pref_name": "BIS(2-METHYLPROPYL) (2-METHYLPROPYL)PHOSPHONATE", "inchikey": "AIBYDPPBSBNXMK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27O3P/c1-10(2)7-14-16(13,9-12(5)6)15-8-11(3)4/h10-12H,7-9H2,1-6H3", "smiles": "O=P(OCC(C)C)(OCC(C)C)CC(C)C"}, {"compound_id": 3206149, "pref_name": "3-CHLORO-4-IODOANILINE", "inchikey": "ONZHMGRKWJMTDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClIN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2", "smiles": "Nc1ccc(I)c(Cl)c1"}, {"compound_id": 3226159, "pref_name": 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"InChI=1S/C21H14ClF2N3O3/c22-13-6-10-14(11-7-13)25-19(28)12-4-8-15(9-5-12)26-21(30)27-20(29)18-16(23)2-1-3-17(18)24/h1-11H,(H,25,28)(H2,26,27,29,30)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)C(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3229946, "pref_name": "1,3:2,4-BIS-O-[(4-ETHYLPHENYL)METHYLENE]HEXITOL", "inchikey": "RPMMDFYGVMKCJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30O6/c1-3-15-5-9-17(10-6-15)23-27-14-20-22(30-23)21(19(26)13-25)29-24(28-20)18-11-7-16(4-2)8-12-18/h5-12,19-26H,3-4,13-14H2,1-2H3", "smiles": "CCc1ccc(cc1)C1OCC2OC(OC(C(O)CO)C2O1)c1ccc(CC)cc1"}, {"compound_id": 3232361, "pref_name": "17\u00df-HYDROXY-2-(HYDROXYMETHYLENE)ANDROST-4-ENE-3-ONE", "inchikey": "WBQHPGBBOIFJLF-GJCUDGATSA-N", "inchi": "InChI=1/C20H28O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h9,11,14-16,18,21,23H,3-8,10H2,1-2H3", "smiles": "O=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1=CO"}, {"compound_id": 3218545, "pref_name": "3-HYDRAZINOQUINOLINE DIHYDROCHLORIDE", "inchikey": "IBORBSYHSWWFAU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9N3.2ClH/c10-12-8-5-7-3-1-2-4-9(7)11-6-8;;/h1-6,12H,10H2;2*1H", "smiles": "Cl.Cl.N=1C=C(C=C2C=CC=CC12)NN"}, {"compound_id": 3455301, "pref_name": "PROPYL 4-((1-METHYL-5-NITRO-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZOATE", "inchikey": "JHJWRMFZDZPNDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O5/c1-3-10-26-19(23)13-4-7-15(8-5-13)27-12-18-20-16-11-14(22(24)25)6-9-17(16)21(18)2/h4-9,11H,3,10,12H2,1-2H3", "smiles": "CCCOC(=O)c1ccc(OCc2nc3cc(ccc3n2C)[N+](=O)[O-])cc1"}, {"compound_id": 3223754, "pref_name": "PEXANTEL", "inchikey": "FRSIMZWJVMLPAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N2O/c1-13-7-9-14(10-8-13)12(15)11-5-3-2-4-6-11/h11H,2-10H2,1H3", "smiles": "CN1CCN(CC1)C(=O)C2CCCCC2"}, {"compound_id": 3449201, "pref_name": "(Z)-2-ETHOXYETHYL 3-(4-((2-CHLOROTHIAZOL-5-YL)METHOXY)-3-METHOXYBENZYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "BOHVKJMWUSZNLH-UZYVYHOESA-N", "inchi": "InChI=1S/C23H28ClN3O5S/c1-5-30-8-9-31-22(28)18(11-25)21(15(2)3)26-12-16-6-7-19(20(10-16)29-4)32-14-17-13-27-23(24)33-17/h6-7,10,13,15,26H,5,8-9,12,14H2,1-4H3/b21-18-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(OCc2cnc(Cl)s2)c(OC)c1)\\C(C)C)\\C#N"}, {"compound_id": 3250686, "pref_name": "2-ISOPROPYL-5-METHYL-N-(2-(2-PYRIDYL)ETHYL)CYCLOHEXANECARBOXAMIDE, (1R,2S,5R)-", "inchikey": "WXABJFUNSDXVNH-HYVNUMGLSA-N", "inchi": "InChI=1S/C18H28N2O/c1-13(2)16-8-7-14(3)12-17(16)18(21)20-11-9-15-6-4-5-10-19-15/h4-6,10,13-14,16-17H,7-9,11-12H2,1-3H3,(H,20,21)/t14-,16+,17-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCCc1ccccn1"}, {"compound_id": 3427607, "pref_name": "(S)-N-(2-(3-CHLOROPHENYL)-4-(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERIDIN-1-YL)BUTYL)-N-METHYLBENZENESULFONAMIDE ", "inchikey": "HJKLDWTVFUDTGJ-RUZDIDTESA-N", "inchi": "InChI=1S/C29H32ClF3N2O2S/c1-34(38(36,37)28-11-3-2-4-12-28)21-25(24-8-6-10-27(30)20-24)15-18-35-16-13-22(14-17-35)23-7-5-9-26(19-23)29(31,32)33/h2-12,19-20,22,25H,13-18,21H2,1H3/t25-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC(CC1)c2cccc(c2)C(F)(F)F)c3cccc(Cl)c3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3250447, "pref_name": "RICINOLEAMIDOPRO PYL BETAINE", "inchikey": "ZMXWTYDZWPGTOM-UDFXALJUSA-O", "inchi": "InChI=1S/C25H48N2O4/c1-4-5-6-13-17-23(28)18-14-11-9-7-8-10-12-15-19-24(29)26-20-16-21-27(2,3)22-25(30)31/h11,14,23,28H,4-10,12-13,15-22H2,1-3H3,(H-,26,29,30,31)/p+1/b14-11+/t23-/m0/s1", "smiles": "CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O"}, {"compound_id": 3208909, "pref_name": "DIBENZOSUBERONE", "inchikey": "BMVWCPGVLSILMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8H,9-10H2", "smiles": "O=C1c2ccccc2CCc2ccccc12"}, {"compound_id": 3231056, "pref_name": "4-PHENYLPYRIDINE-1-OXIDE", "inchikey": "VZOPVKZLLGMDDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H", "smiles": "[O-][n+]1ccc(cc1)c1ccccc1"}, {"compound_id": 3446977, "pref_name": "4-[(6-CHLOROPYRIDIN-3-YL)METHOXY]-2-ISOPROPYL-6-METHYLPYRIMIDINE", "inchikey": "DVOFWBZCCFNIGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3O/c1-9(2)14-17-10(3)6-13(18-14)19-8-11-4-5-12(15)16-7-11/h4-7,9H,8H2,1-3H3", "smiles": "CC(C)c1nc(C)cc(OCc2ccc(Cl)nc2)n1"}, {"compound_id": 3241157, "pref_name": "1-(4-CHLOROPHENYL)-1-PHENYLACETONE", "inchikey": "HPHDIGRPTJQBIS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H13ClO/c1-11(17)15(12-5-3-2-4-6-12)13-7-9-14(16)10-8-13/h2-10,15H,1H3", "smiles": "O=C(C)C(C=1C=CC=CC1)C2=CC=C(Cl)C=C2"}, {"compound_id": 3235612, "pref_name": "ETICLOPRIDE", "inchikey": "AADCDMQTJNYOSS-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1", "smiles": "CCN1CCC[C@H]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC"}, {"compound_id": 3204789, "pref_name": "N-CARBAMOYL-3-METHOXY-O,ALPHA-DIMETHYL-L-TYROSINE", "inchikey": "ZAWWRCDFZPMIQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O5/c1-13(11(16)17,15-12(14)18)7-8-4-5-9(19-2)10(6-8)20-3/h4-6H,7H2,1-3H3,(H,16,17)(H3,14,15,18)", "smiles": "COc1ccc(CC(C)(NC(N)=O)C(O)=O)cc1OC"}, {"compound_id": 3240188, "pref_name": "2-HYDROXY-9H-CARBAZOLE-1-CARBOXYLIC ACID", "inchikey": "HQOBDLCAOWRBOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO3/c15-10-6-5-8-7-3-1-2-4-9(7)14-12(8)11(10)13(16)17/h1-6,14-15H,(H,16,17)", "smiles": "OC(=O)c1c2[nH]c3c(cccc3)c2ccc1O"}, {"compound_id": 3200626, "pref_name": "2-(2-CHLOROETHYL)-1,3-DIOXOLANE", "inchikey": "GBKZPLIJKMRYTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO2/c6-2-1-5-7-3-4-8-5/h5H,1-4H2", "smiles": "ClCCC1OCCO1"}, {"compound_id": 3439169, "pref_name": "N-[2-(4-CHLORO-PHENYL)-5-(4-CHLORO-BENZYLIDENE)-4-OXOTHIAZOLIDIN-3YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "NRNDPQPBTXXWIT-ITYLOYPMSA-N", "inchi": "InChI=1S/C29H20Cl2N2O2S/c30-24-14-6-19(7-15-24)18-26-28(35)33(29(36-26)23-12-16-25(31)17-13-23)32-27(34)22-10-8-21(9-11-22)20-4-2-1-3-5-20/h1-18,29H,(H,32,34)/b26-18-", "smiles": "Clc1ccc(\\C=C\\2/SC(N(NC(=O)c3ccc(cc3)c4ccccc4)C2=O)c5ccc(Cl)cc5)cc1"}, {"compound_id": 3456031, "pref_name": "N-CYCLOPROPYL-2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)NICOTINAMIDE", "inchikey": "UKFKSLHETNIYTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N6O6S/c1-27-11-8-12(28-2)20-15(19-11)21-16(24)22-29(25,26)14-10(4-3-7-17-14)13(23)18-9-5-6-9/h3-4,7-9H,5-6H2,1-2H3,(H,18,23)(H2,19,20,21,22,24)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)NC3CC3)n1"}, {"compound_id": 3457464, "pref_name": "1-(2-CHLOROPHENYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "BZGXJAYQPGNMPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24ClN9O2S/c1-36-9-11-37(12-10-36)23-14-21-18(13-22(23)33-26(38)32-20-7-3-2-6-19(20)28)25(31-16-30-21)40-27-35-34-24(39-27)17-5-4-8-29-15-17/h2-8,13-16H,9-12H2,1H3,(H2,32,33,38)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=O)Nc6ccccc6Cl"}, {"compound_id": 3203013, "pref_name": "TRIPROPYLENE GLYCOL MONOMETHYL ETHER", "inchikey": "GVZNXUAPPLHUOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O4/c1-8(5-11)14-10(3)7-13-9(2)6-12-4/h8-11H,5-7H2,1-4H3", "smiles": "COCC(C)OCC(C)OC(C)CO"}, {"compound_id": 3199912, "pref_name": "2-[BIS(2-HYDROXYETHYL)AMINO]-5-NITROPHENOL", "inchikey": "ULLVPKLPBOZYMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O5/c13-5-3-11(4-6-14)9-2-1-8(12(16)17)7-10(9)15/h1-2,7,13-15H,3-6H2", "smiles": "OCCN(CCO)c1ccc(cc1O)[N+]([O-])=O"}, {"compound_id": 3209742, "pref_name": "N-(4-HYDROXYPHENYL)HEPTAN-1-AMIDE", "inchikey": "QJMZEFAKAHFNRX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19NO2/c1-2-3-4-5-6-13(16)14-11-7-9-12(15)10-8-11/h7-10,15H,2-6H2,1H3,(H,14,16)", "smiles": "O=C(NC1=CC=C(O)C=C1)CCCCCC"}, {"compound_id": 3211510, "pref_name": "1,2-ETHANEDIAMINE, N,N,N',N'-TETRAPENTYL-", "inchikey": "MPAOWNJUCRLLEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H48N2/c1-5-9-13-17-23(18-14-10-6-2)21-22-24(19-15-11-7-3)20-16-12-8-4/h5-22H2,1-4H3", "smiles": "CCCCCN(CCCCC)CCN(CCCCC)CCCCC"}, {"compound_id": 3436223, "pref_name": "(E)-3-PHENYL-7-(2-P-TOLYLHYDRAZONO)-3,4-DIHYDRO-2HTHIAZOLO[3,2-A][1,3,5]TRIAZIN-6(7H)-ONE", "inchikey": "MIXAGNCIHHAHRN-LTGZKZEYSA-N", "inchi": "InChI=1S/C18H17N5OS/c1-13-7-9-14(10-8-13)20-21-16-17(24)23-12-22(11-19-18(23)25-16)15-5-3-2-4-6-15/h2-10,20H,11-12H2,1H3/b21-16+", "smiles": "Cc1ccc(N\\N=C/2\\SC3=NCN(CN3C2=O)c4ccccc4)cc1"}, {"compound_id": 3250340, "pref_name": "METHYL 3-METHOXYPROPIONATE", "inchikey": "BDJSOPWXYLFTNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3", "smiles": "COCCC(=O)OC"}, {"compound_id": 3255536, "pref_name": "ETHYL 3-[(4-NITROPHENYL)AMINO]-3-[(2,4,6-TRICHLOROPHENYL)HYDRAZONO]PROPIONATE", "inchikey": "IZUYLTCDLDDGQD-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15Cl3N4O4/c1-2-28-16(25)9-15(21-11-3-5-12(6-4-11)24(26)27)22-23-17-13(19)7-10(18)8-14(17)20/h3-8,23H,2,9H2,1H3,(H,21,22)", "smiles": "O=C(OCC)CC(=NNC=1C(Cl)=CC(Cl)=CC1Cl)NC2=CC=C(C=C2)[N+](=O)[O-]"}, {"compound_id": 3229811, "pref_name": "4-(3-FLUORO-4-HYDROXYPHENYL)BUTYRIC ACID", "inchikey": "UKBRLKIGCWRGBH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11FO3/c11-8-6-7(4-5-9(8)12)2-1-3-10(13)14/h4-6,12H,1-3H2,(H,13,14)", "smiles": "O=C(O)CCCC1=CC=C(O)C(F)=C1"}, {"compound_id": 3440645, "pref_name": "2,3-DIMETHYL-4,5,14,15-TETRAOXATETRACYCLO[6.4.1.1^{2,7}.1^{3,6}]PENTADECAN-13-ONE", "inchikey": "SWMAQRCDUGLRIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5/c1-12-8-6-4-3-5-7(9(8)14)10(15-12)11-16-13(12,2)18-17-11/h7-8,10-11H,3-6H2,1-2H3", "smiles": "CC12OOC(O1)C3OC2(C)C4CCCCC3C4=O"}, {"compound_id": 3451575, "pref_name": "3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-(SULFACETAMIDO PHENYLAZO)-2 THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "ATTGUKGIQVNVFE-HAVVHWLPSA-N", "inchi": "InChI=1S/C19H16N6O4S3/c1-11(26)24-32(28,29)13-8-6-12(7-9-13)22-23-17-18(27)25(19(30)31-17)10-16-20-14-4-2-3-5-15(14)21-16/h2-9,22H,10H2,1H3,(H,20,21)(H,24,26)/b23-17+", "smiles": "CC(=O)NS(=O)(=O)c1ccc(N\\N=C/2\\SC(=S)N(Cc3nc4ccccc4[nH]3)C2=O)cc1"}, {"compound_id": 3257989, "pref_name": "4-[[3-[(2-CHLOROETHYL)SULPHONYL]BENZOYL]AMINO]-5-HYDROXY-6-[(2-SULPHOPHENYL)AZO]NAPHTHALENE-1,7-DISULPHONIC ACID", "inchikey": "HAYRGMPWYJSHBP-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20ClN3O13S4/c26-10-11-43(32,33)15-5-3-4-14(12-15)25(31)27-18-8-9-19(44(34,35)36)16-13-21(46(40,41)42)23(24(30)22(16)18)29-28-17-6-1-2-7-20(17)45(37,38)39/h1-9,12-13,30H,10-11H2,(H,27,31)(H,34,35,36)(H,37,38,39)(H,40,41,42)", "smiles": "O=C(NC1=CC=C(C=2C=C(C(N=NC=3C=CC=CC3S(=O)(=O)O)=C(O)C12)S(=O)(=O)O)S(=O)(=O)O)C4=CC=CC(=C4)S(=O)(=O)CCCl"}, {"compound_id": 3220846, "pref_name": "HEXANAMIDE, 2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-N-[4-[(2,2,3,3,4,4,4-HEPTAFLUORO-1-OXOBUTYL)AMINO]-3-HYDROXYPHENYL]-", "inchikey": "FVSDJPACEHXABM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H41F7N2O4/c1-8-11-12-25(45-24-16-13-19(28(4,5)9-2)17-21(24)29(6,7)10-3)26(43)40-20-14-15-22(23(42)18-20)41-27(44)30(33,34)31(35,36)32(37,38)39/h13-18,25,42H,8-12H2,1-7H3,(H,40,43)(H,41,44)", "smiles": "CCCCC(Oc1ccc(cc1C(C)(C)CC)C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(O)c1"}, {"compound_id": 3235797, "pref_name": "CHOLEST-5-ENE-3-BETA-YL BENZOATE", "inchikey": "UVZUFUGNHDDLRQ-LLHZKFLPSA-N", "inchi": "InChI=1/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C=5C=CC=CC5"}, {"compound_id": 3236282, "pref_name": "4-(CYCLOPROPYLCARBONYL)-\u00ce\u00b1,\u00ce\u00b1-DIMETHYL-ETHYL ESTER BENZENEACETIC ACID", "inchikey": "PLUQJOSTYJDNDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20O3/c1-4-19-15(18)16(2,3)13-9-7-12(8-10-13)14(17)11-5-6-11/h7-11H,4-6H2,1-3H3", "smiles": "CCOC(=O)C(C)(C)c1ccc(cc1)C(=O)C1CC1"}, {"compound_id": 3249168, "pref_name": "RHOEADINE", "inchikey": "XRBIHOLQAKITPP-SBHAEUEKSA-N", "inchi": "InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1", "smiles": "CO[C@H]1O[C@H]2[C@H](N(C)CCC3=CC4=C(OCO4)C=C23)C2=C1C1=C(OCO1)C=C2"}, {"compound_id": 3250742, "pref_name": "4-CHLOROBENZOTRICHLORIDE", "inchikey": "LVZPKYYPPLUECL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H", "smiles": "Clc1ccc(cc1)C(Cl)(Cl)Cl"}, {"compound_id": 3447323, "pref_name": "QUINOLACTACIDE", "inchikey": "QFTHRUCJNWMSRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O2/c17-13-8-4-1-2-5-9(8)15-12-10-6-3-7-16(10)14(18)11(12)13/h1-7H,(H,15,17)", "smiles": "O=C1C2=C(Nc3ccccc13)c4cccn4C2=O"}, {"compound_id": 3428453, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-3-(3-METHYL-BENZYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "HBPVCDNBWOISQW-USHMODERSA-N", "inchi": "InChI=1S/C32H38N4O4/c1-5-7-12-29-33-20-27(35(29)21-24-13-15-26(16-14-24)31(38)40-4)19-28-30(37)34(17-8-6-2)32(39)36(28)22-25-11-9-10-23(3)18-25/h9-11,13-16,18-20H,5-8,12,17,21-22H2,1-4H3/b28-19-", "smiles": "CCCCN1C(=O)N(Cc2cccc(C)c2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3207443, "pref_name": "ALUMINIUM TRISTEARATE", "inchikey": "CEGOLXSVJUTHNZ-UHFFFAOYSA-K", "inchi": "InChI=1/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3", "smiles": "[Al+3].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 2320772, "pref_name": "DENUFOSOL", "inchikey": "FPNPSEMJLALQSA-MIYUEGBISA-N", "inchi": "InChI=1S/C18H27N5O21P4/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29)/t8-,9+,10+,13+,14+,15+,16+/m0/s1", "smiles": "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1"}, {"compound_id": 3236756, "pref_name": "4'-BENZYLOXY-2-BROMOPROPIOPHENONE", "inchikey": "LSQLSCUJBXFBRB-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15BrO2/c1-12(17)16(18)14-7-9-15(10-8-14)19-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3", "smiles": "O=C(C1=CC=C(OCC=2C=CC=CC2)C=C1)C(Br)C"}, {"compound_id": 3452883, "pref_name": "(E)-N-(2-ETHOXYPHENYL)CINNAMAMIDE", "inchikey": "ZUGIHGCVLHPREZ-OUKQBFOZSA-N", "inchi": "InChI=1S/C17H17NO2/c1-2-20-16-11-7-6-10-15(16)18-17(19)13-12-14-8-4-3-5-9-14/h3-13H,2H2,1H3,(H,18,19)/b13-12+", "smiles": "CCOc1ccccc1NC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3256486, "pref_name": "2,2,2-TRICHLOROETHYL METHACRYLATE", "inchikey": "IUGNCEABJSRDPG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7Cl3O2/c1-4(2)5(10)11-3-6(7,8)9/h1,3H2,2H3", "smiles": "O=C(OCC(Cl)(Cl)Cl)C(=C)C"}, {"compound_id": 3225755, "pref_name": "N-PHENYL-N-4-PIPERIDINYLACETAMIDE", "inchikey": "CYTIQZKDSHKYGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O/c1-11(16)15(12-5-3-2-4-6-12)13-7-9-14-10-8-13/h2-6,13-14H,7-10H2,1H3", "smiles": "CC(=O)N(C1CCNCC1)C2=CC=CC=C2"}, {"compound_id": 2320394, "pref_name": "CEFPIRAMIDE", "inchikey": "PWAUCHMQEXVFJR-PMAPCBKXSA-N", "inchi": "InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1", "smiles": "Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1"}, {"compound_id": 2126390, "pref_name": "DANUSERTIB", "inchikey": "XKFTZKGMDDZMJI-HSZRJFAPSA-N", "inchi": "InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1", "smiles": "CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1"}, {"compound_id": 3449825, "pref_name": "(-)-(S)-1-(3-ISOPROPYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "YCBDRSQSXPXPPC-AWEZNQCLSA-N", "inchi": "InChI=1S/C18H22N2O/c1-13(2)16-10-7-11-17(12-16)20-18(21)19-14(3)15-8-5-4-6-9-15/h4-14H,1-3H3,(H2,19,20,21)/t14-/m0/s1", "smiles": "CC(C)c1cccc(NC(=O)N[C@@H](C)c2ccccc2)c1"}, {"compound_id": 3436242, "pref_name": "4,4'-(1,3-PHENYLENEBIS(OXY))BIS(METHYLENE)BIS(6-CHLORO-2H-CHROMEN-2-ONE)", "inchikey": "DQLQJRKVEXISNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16Cl2O6/c27-17-4-6-23-21(10-17)15(8-25(29)33-23)13-31-19-2-1-3-20(12-19)32-14-16-9-26(30)34-24-7-5-18(28)11-22(16)24/h1-12H,13-14H2", "smiles": "Clc1ccc2OC(=O)C=C(COc3cccc(OCC4=CC(=O)Oc5ccc(Cl)cc45)c3)c2c1"}, {"compound_id": 3260833, "pref_name": "BENZOIC ACID, 2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO]-, BUTYL ESTER", "inchikey": "JDLSRXWHEBFHNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3", "smiles": "CCCCOC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F"}, {"compound_id": 3224735, "pref_name": "HEX-3-YNE", "inchikey": "DQQNMIPXXNPGCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3", "smiles": "CCC#CCC"}, {"compound_id": 3248443, "pref_name": "2-METHYL-6-METHYLENEOCT-7-EN-4-OL", "inchikey": "RHAXCOKCIAVHPB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8,10-11H,1,4,6-7H2,2-3H3", "smiles": "OC(CC(=C)C=C)CC(C)C"}, {"compound_id": 3250444, "pref_name": "2-PROPENYLIDENE-CYCLOBUTENE", "inchikey": "USDJJNZZCBONHN-DAXSKMNVSA-N", "inchi": "InChI=1S/C7H8/c1-2-4-7-5-3-6-7/h2-5H,1,6H2/b7-4-", "smiles": "C=CC=C1/CC=C1"}, {"compound_id": 2124866, "pref_name": "OXYMETHOLONE", "inchikey": "ICMWWNHDUZJFDW-DHODBPELSA-N", "inchi": "InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1", "smiles": "C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O"}, {"compound_id": 3220398, "pref_name": "SODIUM 1-AMINO-4-(ETHYLAMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "KYPYKYHHXCYBTQ-UHFFFAOYSA-M", "inchi": "InChI=1/C16H14N2O5S.Na/c1-2-18-10-7-11(24(21,22)23)14(17)13-12(10)15(19)8-5-3-4-6-9(8)16(13)20;/h3-7,18H,2,17H2,1H3,(H,21,22,23);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NCC"}, {"compound_id": 3452941, "pref_name": "2-((1-(4-(4-(4-METHOXYBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "MZSKRPHLYVLCKI-SQXSDERWSA-N", "inchi": "InChI=1S/C23H21N5O3S/c1-14(26-27-23-25-21(29)13-32-23)17-6-8-18(9-7-17)28-15(2)24-20(22(28)30)12-16-4-10-19(31-3)11-5-16/h4-12H,13H2,1-3H3,(H,25,27,29)/b20-12-,26-14+", "smiles": "COc1ccc(\\C=C\\2/N=C(C)N(C2=O)c3ccc(cc3)\\C(=N\\N=C/4\\NC(=O)CS4)\\C)cc1"}, {"compound_id": 3216122, "pref_name": "FALCARINDIOL", "inchikey": "QWCNQXNAFCBLLV-YWALDVPYSA-N", "inchi": "InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1", "smiles": "CCCCCCC/C=C[C@@H](C#CC#C[C@@H](C=C)O)O"}, {"compound_id": 3222968, "pref_name": "1,3-CYCLOHEXADIENE-1-CARBOXYLIC ACID, 5-AMINO-, (-)-", "inchikey": "KFNRJXCQEJIBER-ZCFIWIBFSA-N", "inchi": "InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)/t6-/m1/s1", "smiles": "N[C@H]1CC(=CC=C1)C(O)=O"}, {"compound_id": 3427179, "pref_name": "5-(4-(3-(4-PHENOXYPHENOXY)PROPOXY)PHENYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "PRNUTUAJBKBRMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21NO5S/c26-23-22(31-24(27)25-23)17-7-9-18(10-8-17)28-15-4-16-29-19-11-13-21(14-12-19)30-20-5-2-1-3-6-20/h1-3,5-14,22H,4,15-16H2,(H,25,26,27)", "smiles": "O=C1NC(=O)C(S1)c2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2"}, {"compound_id": 3207548, "pref_name": "CYCLOHEXAN-1-ONE O-((VINYLAMINO)CARBONYL)OXIME", "inchikey": "JMUBBNIWBAJXBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O2/c1-2-10-9(12)13-11-8-6-4-3-5-7-8/h2H,1,3-7H2,(H,10,12)", "smiles": "C=CNC(=O)ON=C1CCCCC1"}, {"compound_id": 3440358, "pref_name": "(E)-2,6-DIFLUORO-N-(4-((PROP-2-YNYLOXYIMINO)METHYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "MHPLSVYINGXLGN-SRZZPIQSSA-N", "inchi": "InChI=1S/C18H13F2N3O3/c1-2-10-26-21-11-12-6-8-13(9-7-12)22-18(25)23-17(24)16-14(19)4-3-5-15(16)20/h1,3-9,11H,10H2,(H2,22,23,24,25)/b21-11+", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(\\C=N\\OCC#C)cc2"}, {"compound_id": 3254564, "pref_name": "DIALLYL TEREPHTHALATE", "inchikey": "ZDNFTNPFYCKVTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O4/c1-3-9-17-13(15)11-5-7-12(8-6-11)14(16)18-10-4-2/h3-8H,1-2,9-10H2", "smiles": "C=CCOC(=O)c1ccc(cc1)C(=O)OCC=C"}, {"compound_id": 3434958, "pref_name": "N-((4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYL)CARBAMOTHIOYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "PFZNGDSPXLOZKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl2F3N6O2S/c1-9-6-10(21)7-11(17(32)26-2)15(9)28-19(34)29-18(33)13-8-14(20(23,24)25)30-31(13)16-12(22)4-3-5-27-16/h3-8H,1-2H3,(H,26,32)(H2,28,29,33,34)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=S)NC(=O)c2cc(nn2c3ncccc3Cl)C(F)(F)F"}, {"compound_id": 3241738, "pref_name": "P-PHENYLCINNAMIC ACID", "inchikey": "DMJDEZUEYXVYNO-DHZHZOJOSA-N", "inchi": "InChI=1/C15H12O2/c16-15(17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13/h1-11H,(H,16,17)", "smiles": "O=C(O)C=CC=1C=CC(=CC1)C=2C=CC=CC2"}, {"compound_id": 3217149, "pref_name": "PENTAPOTASSIUM 3-((9,10-BIS(SULPHONATOOXY)-1-ANTHRYL)AMINO)ANTHRA(2,1,9-MNA)NAPHTH(2,3-H)ACRIDINE-5,10,15-TRIYL TRIS(SULPHATE)", "inchikey": "LOKPUPKFAXKLQF-UHFFFAOYSA-I", "inchi": "InChI=1S/C45H26N2O20S5/c48-68(49,50)63-41-26-6-1-3-8-28(26)44(66-71(57,58)59)38-30(41)10-5-11-34(38)46-21-12-13-22-23-18-19-35-37-24(14-16-31(36(23)37)43(33(22)20-21)65-70(54,55)56)25-15-17-32-39(40(25)47-35)45(67-72(60,61)62)29-9-4-2-7-27(29)42(32)64-69(51,52)53/h1-20,46H,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)", "smiles": "[K+].[K+].[K+].[K+].[K+].[O-]S(=O)(=O)Oc1c2ccccc2c(OS(=O)(=O)[O-])c2c3nc4ccc5c6ccc(Nc7cccc8c7c(OS(=O)(=O)[O-])c7ccccc7c8OS(=O)(=O)[O-])cc6c(OS(=O)(=O)[O-])c6ccc(c3ccc12)c4c56"}, {"compound_id": 3194478, "pref_name": "2-BROMO-2-CYANO-N,N-DIMETHYLACETAMIDE", "inchikey": "HLAJXHYCSPHGGI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7BrN2O/c1-8(2)5(9)4(6)3-7/h4H,1-2H3", "smiles": "N#CC(Br)C(=O)N(C)C"}, {"compound_id": 3245789, "pref_name": "2-(DIMETHYLHEPTYL)-4,5-DIHYDRO-1H-IMIDAZOLE-1-ETHANOL", "inchikey": "RGSKVIGUZKNKTI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28N2O/c1-4-5-6-7-8-14(2,3)13-15-9-10-16(13)11-12-17/h17H,4-12H2,1-3H3", "smiles": "OCCN1C(=NCC1)C(C)(C)CCCCCC"}, {"compound_id": 3430192, "pref_name": "N-(4-ETHYLPHENYL)-2-(3-METHYL-2-(4-PHENOXYPHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "BOVULPDSKHSKQR-BYCLXTJYSA-N", "inchi": "InChI=1S/C26H25N3O2S/c1-3-19-9-11-20(12-10-19)27-25(30)17-22-18-32-26(29(22)2)28-21-13-15-24(16-14-21)31-23-7-5-4-6-8-23/h4-16,18H,3,17H2,1-2H3,(H,27,30)/b28-26+", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N\\c3ccc(Oc4ccccc4)cc3)\\N2C)cc1"}, {"compound_id": 3232547, "pref_name": "C16, 6 EO CARBOXYMETHYLATED ACID", "inchikey": "SZLONMKBJWEXBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31-17-18-32-19-20-33-21-22-34-23-24-35-25-26-36-27-28(29)30/h2-27H2,1H3,(H,29,30)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3428906, "pref_name": "N-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-BUTYRAMIDE ", "inchikey": "SHPHYOQMGBCSKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32N6O2/c1-3-5-9-23-17-16-22(18-29-26(35)8-4-2)28(36)34(23)19-20-12-14-21(15-13-20)24-10-6-7-11-25(24)27-30-32-33-31-27/h6-7,10-17H,3-5,8-9,18-19H2,1-2H3,(H,29,35)(H,30,31,32,33)", "smiles": "CCCCC1=CC=C(CNC(=O)CCC)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3206719, "pref_name": "TRIS[2-(2-ETHOXYETHOXY)ETHYL]AMINE", "inchikey": "XZGIHWAIIZHXKX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H39NO6/c1-4-20-13-16-23-10-7-19(8-11-24-17-14-21-5-2)9-12-25-18-15-22-6-3/h4-18H2,1-3H3", "smiles": "O(CC)CCOCCN(CCOCCOCC)CCOCCOCC"}, {"compound_id": 3259875, "pref_name": "OCTADECANAMIDE, N-(2-AMINOETHYL)-N-(2-HYDROXYETHYL)-", "inchikey": "YLWQPJKQVUOINR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24(19-18-23)20-21-25/h25H,2-21,23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(CCN)CCO"}, {"compound_id": 3452035, "pref_name": "2,2'-(4-(4-HYDROXY-3,5-DIMETHOXYBENZYLIDENE)-1,7-BIS(4-HYDROXY-3-METHOXYPHENYL)HEPTA-1,6-DIENE-3,5-DIYLIDENE)BIS(HYDRAZINECARBOXAMIDE)", "inchikey": "UNHFDGBROXBZLA-KXWAGWRBSA-N", "inchi": "InChI=1S/C32H34N6O9/c1-44-26-14-18(7-11-24(26)39)5-9-22(35-37-31(33)42)21(13-20-16-28(46-3)30(41)29(17-20)47-4)23(36-38-32(34)43)10-6-19-8-12-25(40)27(15-19)45-2/h5-17,39-41H,1-4H3,(H3,33,37,42)(H3,34,38,43)/b9-5+,10-6+,35-22+,36-23+", "smiles": "COc1cc(\\C=C\\C(=N/NC(=O)N)\\C(=Cc2cc(OC)c(O)c(OC)c2)\\C(=N\\NC(=O)N)\\C=C\\c3ccc(O)c(OC)c3)ccc1O"}, {"compound_id": 3439332, "pref_name": "(3-(1H-BENZO[D]IMIDAZOL-2-YL)-5-(4-HYDOXY-3-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "NTOMPWMTQBWSOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N5O3/c1-31-21-12-15(6-7-20(21)29)19-13-18(22-25-16-4-2-3-5-17(16)26-22)27-28(19)23(30)14-8-10-24-11-9-14/h2-12,19,29H,13H2,1H3,(H,25,26)", "smiles": "COc1cc(ccc1O)C2CC(=NN2C(=O)c3ccncc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3223752, "pref_name": "2-METHOXY-5-NITROPHENOL", "inchikey": "KXKCTSZYNCDFFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3", "smiles": "COc1ccc(cc1O)[N+](=O)[O-]"}, {"compound_id": 3246965, "pref_name": "N-ACETYL-N-ETHYLACETAMIDE", "inchikey": "OUUWATVJTLBCFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c1-4-7(5(2)8)6(3)9/h4H2,1-3H3", "smiles": "CCN(C(=O)C)C(=O)C"}, {"compound_id": 3457217, "pref_name": "(S)-METHYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)PROPANOATE", "inchikey": "LTAZJHVUNZVULO-QRJSTWQJSA-N", "inchi": "InChI=1S/C13H14ClNO3/c1-9(13(17)18-2)15-12(16)8-5-10-3-6-11(14)7-4-10/h3-9H,1-2H3,(H,15,16)/b8-5+/t9-/m0/s1", "smiles": "COC(=O)[C@H](C)NC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3227520, "pref_name": "2-CHLORO-1,1-DIFLUOROETHYLENE", "inchikey": "HTHNTJCVPNKCPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C2HClF2/c3-1-2(4)5/h1H", "smiles": "FC(F)=CCl"}, {"compound_id": 3441967, "pref_name": "1-(3-(4-BROMOOXAZOL-5-YL)-1H-INDOL-1-YL)PROPAN-1-ONE", "inchikey": "RXVZWSWQJBHDTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrN2O2/c1-2-12(18)17-7-10(13-14(15)16-8-19-13)9-5-3-4-6-11(9)17/h3-8H,2H2,1H3", "smiles": "CCC(=O)n1cc(c2ocnc2Br)c3ccccc13"}, {"compound_id": 3451714, "pref_name": "3-CHLORO-1-(4-CHLORO-PHENYL)-4-(2-CHLORO-QUINOLINE-3-YL)-AZETIDIN-2-ONE", "inchikey": "GAJHXQDEJIVBBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11Cl3N2O/c19-11-5-7-12(8-6-11)23-16(15(20)18(23)24)13-9-10-3-1-2-4-14(10)22-17(13)21/h1-9,15-16H", "smiles": "ClC1C(N(C1=O)c2ccc(Cl)cc2)c3cc4ccccc4nc3Cl"}, {"compound_id": 3432364, "pref_name": "1-(3-(FURAN-2-YL)-4,5-DIHYDRO-5-(4-CHLOROPHENYL)PYRAZOL-1-YL)ETHANONE ", "inchikey": "FHFCUNBRCLXXNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2O2/c1-10(19)18-14(11-4-6-12(16)7-5-11)9-13(17-18)15-3-2-8-20-15/h2-8,14H,9H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(Cl)cc2)c3occc3"}, {"compound_id": 3457448, "pref_name": "1-(2-METHYLPHENYL)-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "QRMNFWRKRICHSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N7O2S/c1-14-5-2-3-7-18(14)28-22(31)27-16-8-9-19-17(11-16)21(26-13-25-19)33-23-30-29-20(32-23)15-6-4-10-24-12-15/h2-13H,1H3,(H2,27,28,31)", "smiles": "Cc1ccccc1NC(=O)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2"}, {"compound_id": 3443185, "pref_name": "RAC-METHYL 4-(BENZO[D][1,3]DIOXOL-5-YL)-5-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "RRQLLDOTYWTHRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H41N3O5/c1-25-32(34(33(26(2)39-25)36(42)43-3)27-15-16-30-31(23-27)45-24-44-30)35(41)38-19-10-20-40-21-17-37(18-22-40,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-16,23,34,39H,10,17-22,24H2,1-3H3,(H,38,41)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc3OCOc3c2)C(=O)NCCCN4CCC(CC4)(c5ccccc5)c6ccccc6)C"}, {"compound_id": 3237647, "pref_name": "N6-(1-OXOTETRADECYL)-L-LYSINE", "inchikey": "XTLFOGNEQSPWGW-SFHVURJKSA-N", "inchi": "InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-17-14-13-15-18(21)20(24)25/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1", "smiles": "CCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O"}, {"compound_id": 3433360, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL (2Z)-2-(METHOXYIMINO)-2-PHENYLACETATE", "inchikey": "SRJZNECUQHJMSZ-VKZUXZMDSA-N", "inchi": "InChI=1S/C50H69NO13/c1-10-28(2)44-31(5)21-22-49(64-44)26-37-24-36(63-49)20-19-30(4)43(29(3)15-14-18-35-27-58-46-42(52)32(6)23-38(47(53)60-37)50(35,46)55)61-40-25-39(56-8)45(33(7)59-40)62-48(54)41(51-57-9)34-16-12-11-13-17-34/h11-19,23,28-29,31,33,36-40,42-46,52,55H,10,20-22,24-27H2,1-9H3/b15-14+,30-19+,35-18+,51-41-/t28?,29-,31-,33-,36+,37-,38-,39-,40-,42+,43-,44+,45-,46+,49+,50+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)\\C(=N/OC)\\c5ccccc5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3259888, "pref_name": "N-[4-(ACETYLAMINO)PHENYL]-4-[[5-(AMINOCARBONYL)-2-CHLOROPHENYL]AZO]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "UHZVOVCIPHZPEI-UHFFFAOYSA-N", "inchi": "InChI=1/C26H20ClN5O4/c1-14(33)29-17-7-9-18(10-8-17)30-26(36)20-12-15-4-2-3-5-19(15)23(24(20)34)32-31-22-13-16(25(28)35)6-11-21(22)27/h2-13,34H,1H3,(H2,28,35)(H,29,33)(H,30,36)", "smiles": "O=C(N)C1=CC=C(Cl)C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C(C=C4)NC(=O)C)=C1"}, {"compound_id": 3257490, "pref_name": "ALPHA-HYDROXY-BRT", "inchikey": "SCENUYIFDLIXIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrClN4OS/c16-11-5-9-14(8-3-1-2-4-10(8)17)18-6-12-19-20-13(7-22)21(12)15(9)23-11/h1-5,22H,6-7H2", "smiles": "c1ccc(c(c1)C1=NCc2nnc(CO)n2c2c1cc(Br)s2)Cl"}, {"compound_id": 3240812, "pref_name": "3-MEO-PCP", "inchikey": "BQQSZHHKGPOXLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO/c1-20-17-10-8-9-16(15-17)18(11-4-2-5-12-18)19-13-6-3-7-14-19/h8-10,15H,2-7,11-14H2,1H3", "smiles": "COC1=CC=CC(=C1)C2(CCCCC2)N3CCCCC3"}, {"compound_id": 3204943, "pref_name": "TETRASODIUM 4-AMINO-3-[[4-[2-[4-[(2,4-DIAMINOPHENYL)AZO]-2-SULPHONATOPHENYL]VINYL]-3-SULPHONATOPHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "JYQNXBHNMUPSEV-RKDSPHTMSA-J", "inchi": "InChI=1/C36H29N9O13S4.4Na/c37-22-10-13-27(26(38)16-22)43-41-24-11-8-19(28(17-24)59(47,48)49)6-7-20-9-12-25(18-29(20)60(50,51)52)42-44-34-30(61(53,54)55)14-21-15-31(62(56,57)58)35(36(46)32(21)33(34)39)45-40-23-4-2-1-3-5-23;;;;/h1-18,46H,37-39H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(N=NC2=CC=C(N)C=C2N)=CC=C1C=CC3=CC=C(N=NC=4C(N)=C5C(C=C(C(N=NC=6C=CC=CC6)=C5O)S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])C=C3S(=O)(=O)[O-]"}, {"compound_id": 3429654, "pref_name": "TRANS-N-SINAPOYLTYRAMINE", "inchikey": "IEDBNTAKVGBZEP-VMPITWQZSA-N", "inchi": "InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)/b8-5+", "smiles": "COc1cc(\\C=C\\C(=O)NCCc2ccc(O)cc2)cc(OC)c1O"}, {"compound_id": 3241494, "pref_name": "2-ISOPROPYLPYRIDINE", "inchikey": "PFYPDUUXDADWKC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11N/c1-7(2)8-5-3-4-6-9-8/h3-7H,1-2H3", "smiles": 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2-(4-ISOBUTYLPHENYL)PROPIONATE", "inchikey": "FVRWRGBTEHAPDI-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24O3/c1-14(2)13-16-9-11-17(12-10-16)15(3)20(21)23-19-8-6-5-7-18(19)22-4/h5-12,14-15H,13H2,1-4H3", "smiles": "O=C(OC=1C=CC=CC1OC)C(C2=CC=C(C=C2)CC(C)C)C"}, {"compound_id": 3440615, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-2-ISOPROPYL-6-(4-NITROPHENYL)-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "BMYFBYFERJMAPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H50F2N8O6S2/c1-30(2)60-46(34-9-13-36(54)14-10-34)48-50(56-60)58(38-17-21-40(22-18-38)62(64)65)52(70-48)42-28-32(7-25-44(42)68-5)27-33-8-26-45(69-6)43(29-33)53-59(39-19-23-41(24-20-39)63(66)67)51-49(71-53)47(61(57-51)31(3)4)35-11-15-37(55)16-12-35/h7-26,28-31,46-49,52-53H,27H2,1-6H3", "smiles": "COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(N=C4N3c5ccc(cc5)[N+](=O)[O-])C(C)C)c6ccc(F)cc6)cc1C7SC8C(N(N=C8N7c9ccc(cc9)[N+](=O)[O-])C(C)C)c%10ccc(F)cc%10"}, {"compound_id": 3203205, "pref_name": "OCTYL ACETATE, MONO(METHYL ACETATE) DERIVATIVE.", "inchikey": "FLTHTXOHIZKWMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-4-5-6-7-8-9-13(17-12(3)15)10-16-11(2)14/h13H,4-10H2,1-3H3", "smiles": "CCCCCCCC(COC(C)=O)OC(C)=O"}, {"compound_id": 3255075, "pref_name": "BUTOCTAMIDE", "inchikey": "WTBQLHRVRKXSPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25NO2/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14/h10-11,14H,4-9H2,1-3H3,(H,13,15)", "smiles": "CCCCC(CC)CNC(=O)CC(C)O"}, {"compound_id": 3252089, "pref_name": "1,3-DIOXANE, 2-PHENYL-", "inchikey": "LNEMDIUSUQPKIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H2", "smiles": "C1COC(OC1)c1ccccc1"}, {"compound_id": 3430116, "pref_name": "5-HEXYL-2-(2-NITROPHENOXY)PHENOL", "inchikey": "ASCHWJRXPZBPHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3", "smiles": "CCCCCCc1ccc(Oc2ccccc2[N+](=O)[O-])c(O)c1"}, {"compound_id": 3437066, "pref_name": 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"InChI=1S/C24H26N4O2/c1-16-8-6-9-17(14-16)25-22-21(23(29)26-24(22)30)19-15-28(13-7-12-27(2)3)20-11-5-4-10-18(19)20/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H2,25,26,29,30)", "smiles": "CN(C)CCCn1cc(C2=C(Nc3cccc(C)c3)C(=O)NC2=O)c4ccccc14"}, {"compound_id": 3436419, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-PHENYL-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "YCDSRUWGEDPILI-SFHVURJKSA-N", "inchi": "InChI=1S/C22H24N2O3/c1-3-26-22(25)17-13(2)27-21-19(18(17)14-9-5-4-6-10-14)20(23)15-11-7-8-12-16(15)24-21/h4-6,9-10,18H,3,7-8,11-12H2,1-2H3,(H2,23,24)/t18-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4ccccc4"}, {"compound_id": 3201449, "pref_name": "P,P'-BIS[[1-[(O-METHOXYANILINO)CARBONYL]-2-OXOPROPYL]AZO]BENZANILIDE, TETRAKIS(AMINOMETHYL) DERIVATIVE", "inchikey": "CBQTXCDXHLFVGL-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C52H81N11O14S/c1-27(2)22-38-47(69)62-42(51(75)76)31(6)44(66)59-36(16-13-21-56-52(54)55)46(68)58-35(18-17-28(3)23-29(4)40(77-9)24-33-14-11-10-12-15-33)30(5)43(65)60-37(50(73)74)19-20-41(64)63(8)39(26-78-25-34(53)49(71)72)48(70)57-32(7)45(67)61-38/h10-12,14-15,17-18,23,27,29-32,34-40,42H,13,16,19-22,24-26,53H2,1-9H3,(H,57,70)(H,58,68)(H,59,66)(H,60,65)(H,61,67)(H,62,69)(H,71,72)(H,73,74)(H,75,76)(H4,54,55,56)/b18-17+,28-23+/t29-,30-,31-,32+,34-,35-,36-,37+,38-,39?,40-,42+/m0/s1", "smiles": "O=C(N(C1([H])CSC[C@@H](C(O)=O)N)C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](NC([C@@H](C)NC1=O)=O)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3444197, "pref_name": "3-METHOXY-2,5-BIS(2-METHYLAZIRIDIN-1-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "JICZHMQEPYPSNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O3/c1-7-5-14(7)9-4-10(16)11(15-6-8(15)2)13(18-3)12(9)17/h4,7-8H,5-6H2,1-3H3", "smiles": "COC1=C(N2CC2C)C(=O)C=C(N3CC3C)C1=O"}, {"compound_id": 3196640, "pref_name": "1,4-DICHLORONAPHTHALENE", "inchikey": "JDPKCYMVSKDOGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H", "smiles": "Clc1ccc(Cl)c2ccccc12"}, {"compound_id": 3215056, "pref_name": "4'-METHOXY-ALPHA-PYRROLIDINOPROPIOPHENONE, (S)-", "inchikey": "QJWOQBGBEFNYKB-NSHDSACASA-N", "inchi": "InChI=1S/C14H19NO2/c1-11(15-9-3-4-10-15)14(16)12-5-7-13(17-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1", "smiles": "C[C@@H](C(=O)c1ccc(cc1)OC)N1CCCC1"}, {"compound_id": 2126441, "pref_name": "DEXELVUCITABINE", "inchikey": "HSBKFSPNDWWPSL-CAHLUQPWSA-N", "inchi": "InChI=1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/t5-,7+/m0/s1", "smiles": "Nc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1F"}, {"compound_id": 3429564, "pref_name": "1-HYDROXY-4-ETHOXYBENZENE", "inchikey": "LKVFCSWBKOVHAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3", "smiles": "CCOc1ccc(O)cc1"}, {"compound_id": 2320870, "pref_name": "METERGOLINE", "inchikey": "WZHJKEUHNJHDLS-QTGUNEKASA-N", "inchi": "InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1", "smiles": "CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21"}, {"compound_id": 3460693, "pref_name": "2-{4-[4-(2-METHYLTHIAZOL-4-YL)PHENETHYL]PIPERAZIN-1-YL}QUINOXALINE", "inchikey": "MPLIGOISDAAVIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N5S/c1-18-26-23(17-30-18)20-8-6-19(7-9-20)10-11-28-12-14-29(15-13-28)24-16-25-21-4-2-3-5-22(21)27-24/h2-9,16-17H,10-15H2,1H3", "smiles": "Cc1nc(cs1)c2ccc(CCN3CCN(CC3)c4cnc5ccccc5n4)cc2"}, {"compound_id": 3259160, "pref_name": "A,A,A,A',A'-PENTAFLUORO-O-XYLENE", "inchikey": "LYADDKODNUCIMF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F5/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H", "smiles": "FC(F)C=1C=CC=CC1C(F)(F)F"}, {"compound_id": 3457876, "pref_name": "1-(4-METHYLPHENYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "GIJOMQBGXSDTNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N9OS2/c1-18-5-7-20(8-6-18)32-27(39)33-23-14-21-22(15-24(23)37-12-10-36(2)11-13-37)30-17-31-26(21)40-28-35-34-25(38-28)19-4-3-9-29-16-19/h3-9,14-17H,10-13H2,1-2H3,(H2,32,33,39)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=S)Nc6ccc(C)cc6"}, {"compound_id": 3214678, "pref_name": "DODECENYL SUCCINIC ACID HEMIESTER", "inchikey": "GMVDOFFZBJOCCK-SDNWHVSQSA-N", "inchi": "InChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20)/b12-11+/t14-/m1/s1", "smiles": "CCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O"}, {"compound_id": 3454708, "pref_name": "(E)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-CYANO-1,3,3-TRIMETHYLGUANIDINE", "inchikey": "LCTSZVZUNQLYHN-RVDMUPIBSA-N", "inchi": 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"InChI=1S/C25H24O11/c1-11(26)9-15(12-5-3-2-4-6-12)17-18(27)14-8-7-13(10-16(14)35-24(17)33)34-25-21(30)19(28)20(29)22(36-25)23(31)32/h2-8,10,15,19-22,25,27-30H,9H2,1H3,(H,31,32)/t15-,19-,20-,21+,22-,25+/m0/s1", "smiles": "CC(=O)C[C@@H](c1ccccc1)c1c(c2ccc(cc2oc1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3233831, "pref_name": "FURAN-2-ACETYL CHLORIDE", "inchikey": "GUSVHTGHWCRLNP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5ClO2/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2", "smiles": "O=C(Cl)CC=1OC=CC1"}, {"compound_id": 3225792, "pref_name": "(R)-2-AMINO-4-[(2-AMINOPROPIONYL)AMINO]-2,4-DIDEOXY-L-ARABINOSE", "inchikey": "KBSVAZCLQHOLKP-ROQFXPJHSA-N", "inchi": "InChI=1/C8H17N3O4/c1-4(9)8(15)11-6(3-13)7(14)5(10)2-12/h2,4-7,13-14H,3,9-10H2,1H3,(H,11,15)", "smiles": "O=CC(N)C(O)C(NC(=O)C(N)C)CO"}, {"compound_id": 3213061, "pref_name": "DECANE-1,2-DIOL", "inchikey": "YSRSBDQINUMTIF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O2/c1-2-3-4-5-6-7-8-10(12)9-11/h10-12H,2-9H2,1H3", "smiles": "OCC(O)CCCCCCCC"}, {"compound_id": 3458386, "pref_name": "3-(2-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)THIAZOL-4-YL)PYRIDINE", "inchikey": "QIKVUGDKNAGNSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16F2N4S/c24-17-9-4-10-18(25)22(17)21-12-19(15-6-2-1-3-7-15)28-29(21)23-27-20(14-30-23)16-8-5-11-26-13-16/h1-11,13-14,21H,12H2", "smiles": "Fc1cccc(F)c1C2CC(=NN2c3nc(cs3)c4cccnc4)c5ccccc5"}, {"compound_id": 3201598, "pref_name": "CYCLOHEXENE, 4-ETHENYL-, (S)-", "inchikey": "BBDKZWKEPDTENS-MRVPVSSYSA-N", "inchi": "InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2/t8-/m1/s1", "smiles": "C=C[C@@H]1CC=CCC1"}, {"compound_id": 3448354, "pref_name": "2-MESITYL-3-OXO-3,5,6,7,8,9-HEXAHYDROPYRAZOLO[1,2-A][1,2]DIAZEPIN-1-YL PIVALATE", "inchikey": "KVNCWNRLEFIJFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2O3/c1-14-12-15(2)17(16(3)13-14)18-19(25)23-10-8-7-9-11-24(23)20(18)27-21(26)22(4,5)6/h12-13H,7-11H2,1-6H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)N3CCCCCN3C2=O)c(C)c1"}, {"compound_id": 3243074, "pref_name": "METHOXYMETHYL METHACRYLATE", "inchikey": "LVQPBIMCRZQQBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-5(2)6(7)9-4-8-3/h1,4H2,2-3H3", "smiles": "COCOC(=O)C(=C)C"}, {"compound_id": 2128632, "pref_name": "VARESPLADIB", "inchikey": "BHLXTPHDSZUFHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)", "smiles": "CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1"}, {"compound_id": 3445762, "pref_name": "4-CHLORO-[1,1'", "inchikey": "WCCZBBPYLUNJFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN/c19-17-8-6-14(7-9-17)16-10-15(11-18(20)12-16)13-4-2-1-3-5-13/h1-12H,20H2", "smiles": "Nc1cc(cc(c1)c2ccc(Cl)cc2)c3ccccc3"}, {"compound_id": 3427979, "pref_name": "IODOTUBERCIDIN", "inchikey": "WHSIXKUPQCKWBY-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1", "smiles": "Nc1ncnc2c1c(I)cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O"}, {"compound_id": 3249736, "pref_name": "2-PROPANONE, 1-(1-ETHYLNAPHTHO[1,2-D]THIAZOL-2(1H)-YLIDENE)-", "inchikey": "FSYJVXBJEONOLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NOS/c1-3-17-15(10-11(2)18)19-14-9-8-12-6-4-5-7-13(12)16(14)17/h4-10H,3H2,1-2H3/b15-10-", "smiles": "CCn1/c(=C/C(=O)C)/sc2c1c1c(cccc1)cc2"}, {"compound_id": 3196863, "pref_name": "POLY(FORMALDEHYDE-CO-P-TERT-AMYLPHENOL)", "inchikey": "RWUZOUOJQMQUMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O.CH2O/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-2/h5-8,12H,4H2,1-3H3;1H2", "smiles": "C=O.CCC(C)(C)C1=CC=C(O)C=C1"}, {"compound_id": 3448893, "pref_name": "ALECTROL", "inchikey": "FIKOOQXJBAJJSE-UKTHLTGXSA-N", "inchi": "InChI=1S/C19H22O6/c1-10-7-14(24-16(10)20)23-9-13-12-8-11-5-4-6-18(2,3)19(11,22)15(12)25-17(13)21/h7-9,12,14-15,22H,4-6H2,1-3H3/b13-9+", "smiles": "CC1=CC(O\\C=C\\2/C3C=C4CCCC(C)(C)C4(O)C3OC2=O)OC1=O"}, {"compound_id": 3240211, "pref_name": "DEBROMOAPLYSIATOXIN", "inchikey": "REAZZDPREXHWNV-BUNNSNHRSA-N", "inchi": "InChI=1/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/s2", "smiles": "[H][C@@]1(O[C@@]23CC(OC(=O)C[C@@]([H])(OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)[C@@H](C)CC[C@H](OC)C1=CC=CC(O)=C1"}, {"compound_id": 3206902, "pref_name": "8-AMINONAPHTHALENE-1,3,5-TRISULPHONIC ACID", "inchikey": "RQVVDWMOCSOAJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO9S3/c11-7-1-2-8(22(15,16)17)6-3-5(21(12,13)14)4-9(10(6)7)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)", "smiles": "Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3193967, "pref_name": "3-ISOPROPYLCATECHOL", "inchikey": "XLZHGKDRKSKCAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3", "smiles": "CC(C)c1cccc(O)c1O"}, {"compound_id": 3227673, "pref_name": "2-(2-ETHOXYBUT-1-ENYL)-3-METHYL-5-PHENYLBENZOXAZOLIUM P-TOLUENESULPHONATE", "inchikey": "DGWMOZHMDMZOJW-UHFFFAOYSA-M", "inchi": "InChI=1/C20H22NO2.C7H8O3S/c1-4-17(22-5-2)14-20-21(3)18-13-16(11-12-19(18)23-20)15-9-7-6-8-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h6-14H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.O1C2=CC=C(C=C2[N+](=C1C=C(OCC)CC)C)C=3C=CC=CC3"}, {"compound_id": 3240485, "pref_name": "CHEILANTHIFOLINE", "inchikey": "FVXCQULKSPVRPK-HNNXBMFYSA-N", "smiles": "COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O"}, {"compound_id": 3216888, "pref_name": "OSAJIN", "inchikey": "DCTLJGWMHPGCOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3", "smiles": "CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC=C(C2=O)C4=CC=C(C=C4)O)O)C"}, {"compound_id": 3255009, "pref_name": "2-METHOXYBENZOPHENONE", "inchikey": "CSUUDNFYSFENAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c1-16-13-10-6-5-9-12(13)14(15)11-7-3-2-4-8-11/h2-10H,1H3", "smiles": "COc1c(cccc1)C(=O)c1ccccc1"}, {"compound_id": 3454617, "pref_name": "4-CHLORO-N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)BENZAMIDE", "inchikey": "AJPKFFBXYSBIHR-CAPFRKAQSA-N", "inchi": "InChI=1S/C16H11Cl2N3OS/c1-21-14(10-2-6-12(17)7-3-10)19-16(23-21)20-15(22)11-4-8-13(18)9-5-11/h2-9H,1H3/b20-16+", "smiles": "CN1S\\C(=N\\C(=O)c2ccc(Cl)cc2)\\N=C1c3ccc(Cl)cc3"}, {"compound_id": 3195460, "pref_name": "ACETAMIDE, 2-[[2-CHLORO-4-(METHYLSULFONYL)PHENYL]AZO]-N-[3-[ETHYL(PHENYLMETHYL)AMINO]PHENYL]-", "inchikey": "OCZYDPDMWMVEFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25ClN4O3S/c1-3-29(17-18-8-5-4-6-9-18)20-11-7-10-19(14-20)27-24(30)16-26-28-23-13-12-21(15-22(23)25)33(2,31)32/h4-15H,3,16-17H2,1-2H3,(H,27,30)/b28-26+", "smiles": "CCN(Cc1ccccc1)c1cccc(NC(=O)CN=Nc2c(Cl)cc(cc2)S(=O)(=O)C)c1"}, {"compound_id": 3229157, "pref_name": "1,3,2-DIOXAPHOSPHORINANE, 2,2'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[5,5-DIMETHYL-, 2,2'-DIOXIDE", "inchikey": "HEJAJPLMZFPDTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O6P2/c1-17(2)11-21-25(19,22-12-17)9-15-5-7-16(8-6-15)10-26(20)23-13-18(3,4)14-24-26/h5-8H,9-14H2,1-4H3", "smiles": "CC1(C)COP(=O)(Cc2ccc(CP3(=O)OCC(C)(C)CO3)cc2)OC1"}, {"compound_id": 3438522, "pref_name": "(S)-TERT-BUTYL 1-((R)-2-((R)-1-HYDROXY-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "HTBDWONNPLMHNP-FRRDWIJNSA-N", "inchi": "InChI=1S/C17H30N2O6/c1-5-6-8-11(13(20)14(21)18-24)15(22)19-10-7-9-12(19)16(23)25-17(2,3)4/h11-13,20,24H,5-10H2,1-4H3,(H,18,21)/t11-,12+,13-/m1/s1", "smiles": "CCCC[C@H]([C@@H](O)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C"}, {"compound_id": 3442128, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(2-METHYL-4-NITROPHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "DRQZPTVSIMIQDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrClN5O3/c1-9-7-10(23(25)26)4-5-12(9)20-16(24)13-8-14(17)21-22(13)15-11(18)3-2-6-19-15/h2-8H,1H3,(H,20,24)", "smiles": "Cc1cc(ccc1NC(=O)c2cc(Br)nn2c3ncccc3Cl)[N+](=O)[O-]"}, {"compound_id": 3256482, "pref_name": "ETHANAMINE, 2,2'-THIOBIS-", "inchikey": "JONTXEXBTWSUKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2", "smiles": "NCCSCCN"}, {"compound_id": 3231872, "pref_name": "FANETIZOLE", "inchikey": "WEEYMMXMBFJUAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2S/c1-3-7-14(8-4-1)11-12-18-17-19-16(13-20-17)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,18,19)", "smiles": "C(Cc1ccccc1)Nc2scc(n2)c3ccccc3"}, {"compound_id": 3214735, "pref_name": "(Z)-[(OCTADEC-9-ENYLOXY)METHYL]OXIRANE", "inchikey": "DDHJMUWKDMGQFH-KTKRTIGZSA-N", "inchi": "InChI=1/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21-20-23-21/h9-10,21H,2-8,11-20H2,1H3", "smiles": "O(CCCCCCCCC=CCCCCCCCC)CC1OC1"}, {"compound_id": 3259494, "pref_name": "1,3,8-TRIAZASPIRO[4.5]DECANE-2,4-DIONE, 8-ACETYL-3-DODECYL-7,7,9,9-TETRAMETHYL-", "inchikey": "RAZWNFJQEZAVOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H45N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-27-21(30)25(26-22(27)31)18-23(3,4)28(20(2)29)24(5,6)19-25/h7-19H2,1-6H3,(H,26,31)", "smiles": "CCCCCCCCCCCCN1C(=O)NC2(CC(C)(C)N(C(=O)C)C(C)(C)C2)C1=O"}, {"compound_id": 3453762, "pref_name": "3-(ISOBUTYLTHIO)PHENYL METHANESULFONATE", "inchikey": "FPMNIAAPNAINRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O3S2/c1-9(2)8-15-11-6-4-5-10(7-11)14-16(3,12)13/h4-7,9H,8H2,1-3H3", "smiles": "CC(C)CSc1cccc(OS(=O)(=O)C)c1"}, {"compound_id": 3250961, "pref_name": "MOLYBDENUM TRIOXIDE", "inchikey": "JKQOBWVOAYFWKG-UHFFFAOYSA-N", "inchi": "InChI=1/Mo.3O/rMoO3/c2-1(3)4", "smiles": "O=[Mo](=O)=O"}, {"compound_id": 3248462, "pref_name": "1-METHYL-2-PHENYLETHYL BUTYRATE", "inchikey": "ANJRGSHRMWLHFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3", "smiles": "O=C(OC(C)CC=1C=CC=CC1)CCC"}, {"compound_id": 3449526, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-(METHYLSULFINYL)PHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "SJNOWDVGKZNWFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F2NO2S/c1-22(20)11-7-5-10(6-8-11)14-9-21-16(19-14)15-12(17)3-2-4-13(15)18/h2-8,14H,9H2,1H3", "smiles": "C[S+]([O-])c1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 2319957, "pref_name": "HYODEOXYCHOLIC_ACID", "inchikey": "DGABKXLVXPYZII-SIBKNCMHSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3220773, "pref_name": "PROTHION", "inchikey": "OOMMKEMDOOWEHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19O4PS2/c1-4-11-9(10)7-8-16-14(15,12-5-2)13-6-3/h4-8H2,1-3H3", "smiles": "CCOC(=O)CCS[P](=S)(OCC)OCC"}, {"compound_id": 3215949, "pref_name": "4,7-METHANO-1H-INDEN-6-OL, 3A,4,5,6,7,7A-HEXAHYDRO-, PROPANOATE", "inchikey": "BLBJUGKATXCWET-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3", "smiles": "CCC(=O)OC1CC2CC1C3CC=CC23"}, {"compound_id": 3245051, "pref_name": "TRIDECANEDIOIC ACID", "inchikey": "DXNCZXXFRKPEPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)", "smiles": "OC(=O)CCCCCCCCCCCC(O)=O"}, {"compound_id": 3451220, "pref_name": "2-(2-NITROPHENYL)-5-[4-(1H-PYRROL-1-YL)PHENYL]-1,3,4-OXADIAZOLE", "inchikey": "VAUJOBPMMNPBMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4O3/c23-22(24)16-6-2-1-5-15(16)18-20-19-17(25-18)13-7-9-14(10-8-13)21-11-3-4-12-21/h1-12H", "smiles": "[O-][N+](=O)c1ccccc1c2oc(nn2)c3ccc(cc3)n4cccc4"}, {"compound_id": 3430328, "pref_name": "2-(4-(METHYLSULFONYL)PHENYL)-N-(THIAZOL-2-YLMETHYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "HNCSDHWKXKOFOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F3N4O2S2/c1-27(24,25)11-4-2-10(3-5-11)15-22-12(16(17,18)19)8-13(23-15)21-9-14-20-6-7-26-14/h2-8H,9H2,1H3,(H,21,22,23)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NCc3nccs3)cc(n2)C(F)(F)F"}, {"compound_id": 3434763, "pref_name": "3-EXO-HEXOXY-1,8-CINEOLE", "inchikey": "IYURTYXDWXBNCS-DVOMOZLQSA-N", "inchi": "InChI=1S/C16H28O3/c1-5-6-7-8-14(17)18-13-11-16(4)10-9-12(13)15(2,3)19-16/h12-13H,5-11H2,1-4H3/t12-,13+,16-/m1/s1", "smiles": "CCCCCC(=O)O[C@H]1C[C@@]2(C)CC[C@H]1C(C)(C)O2"}, {"compound_id": 3223309, "pref_name": "2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "GXHFUVWIGNLZSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3", "smiles": "CC1(C)OC(=O)CC(=O)O1"}, {"compound_id": 3211650, "pref_name": "MERCUROBUTOL", "inchikey": "KDLVWLVVXAFNHZ-UHFFFAOYSA-M", "inchi": "InChI=1/C10H13O.ClH.Hg/c1-10(2,3)8-4-6-9(11)7-5-8;;/h4-6,11H,1-3H3;1H;/q;;+1/p-1/rC10H13ClHgO/c1-10(2,3)7-4-5-9(13)8(6-7)12-11/h4-6,13H,1-3H3", "smiles": "CC(C)(C)c1ccc(O)c([Hg]Cl)c1"}, {"compound_id": 3247742, "pref_name": "2-C-METHYL-D-RIBONIC ACID", "inchikey": "RJVPHXILZGIYQT-ZMIZWQJLSA-N", "inchi": "InChI=1/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)", "smiles": "O=C(O)C(O)(C)C(O)C(O)CO"}, {"compound_id": 3447259, "pref_name": "(3R,4AR,4BS,10'S,12AR)-3-(FURAN-3-YL)-4A-METHYL-4,4A,5,6,10,11,12,12A-OCTAHYDROISOBENZOFURO[4-F]ISOCHROMENE-1,8(3H,4BH)-DIONE", "inchikey": "BLXXJMVVAYFKDR-YCHIWFMISA-N", "inchi": "InChI=1S/C20H22O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h3,6,8,10,13,15-16H,2,4-5,7,9,11H2,1H3/t13-,15+,16-,19-,20+/m0/s1", "smiles": "C[C@]12C[C@@H](OC(=O)[C@@H]1CC[C@@]34COC(=O)C3=CCC[C@@H]24)c5cocc5"}, {"compound_id": 3428492, "pref_name": "2,6-BIS-[1-(3,4-DIHYDROXY-PHENYL)-METH-(E)-YLIDENE]-CYCLOHEXANONE ", "inchikey": "JZODVJPLOFJTJZ-VOMDNODZSA-N", "inchi": "InChI=1S/C20H18O5/c21-16-6-4-12(10-18(16)23)8-14-2-1-3-15(20(14)25)9-13-5-7-17(22)19(24)11-13/h4-11,21-24H,1-3H2/b14-8+,15-9+", "smiles": "Oc1ccc(\\C=C\\2/CCC\\C(=C/c3ccc(O)c(O)c3)\\C2=O)cc1O"}, {"compound_id": 3254749, "pref_name": "2-DODECANONE", "inchikey": "LSKONYYRONEBKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3", "smiles": "CCCCCCCCCCC(=O)C"}, {"compound_id": 3455818, "pref_name": "(S)-4-ISOBUTYL-2-(2-ISOPROPYL-4-METHYL-PHENOXY)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "MZQAGSKTYQTBJW-PVCZSOGJSA-N", "inchi": "InChI=1S/C16H26NO2PS/c1-11(2)8-14-10-18-20(21,17-14)19-16-7-6-13(5)9-15(16)12(3)4/h6-7,9,11-12,14H,8,10H2,1-5H3,(H,17,21)/t14-,20?/m0/s1", "smiles": "CC(C)C[C@H]1COP(=S)(N1)Oc2ccc(C)cc2C(C)C"}, {"compound_id": 3231867, "pref_name": "M8", "inchikey": "XXGJFJLJYXJACN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2O4/c1-18(2)25(17-26,20-8-9-21(28)24(16-20)31-5)12-6-13-27(3)14-11-19-7-10-23(30-4)22(29)15-19/h7-10,15-16,18,28-29H,6,11-14H2,1-5H3", "smiles": "COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(O)c(OC)c2)cc1O"}, {"compound_id": 3446236, "pref_name": "ETHYL 4-(7-MORPHOLINO-3-PHENYL-1,8-NAPHTHYRIDIN-2-YL)PIPERAZINE-1-CARBOXYLATE", "inchikey": "KXYYINVSUNTEBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29N5O3/c1-2-33-25(31)30-12-10-29(11-13-30)24-21(19-6-4-3-5-7-19)18-20-8-9-22(26-23(20)27-24)28-14-16-32-17-15-28/h3-9,18H,2,10-17H2,1H3", "smiles": "CCOC(=O)N1CCN(CC1)c2nc3nc(ccc3cc2c4ccccc4)N5CCOCC5"}, {"compound_id": 3252069, "pref_name": "SODIUM 3-[[2-HYDROXY-3-[(2-METHOXYPHENYL)CARBAMOYL]-1-NAPHTHYL]AZO]BENZENESULPHONATE", "inchikey": "FJIPWUSLBDLSCV-UHFFFAOYSA-M", "inchi": "InChI=1/C24H19N3O6S.Na/c1-33-21-12-5-4-11-20(21)25-24(29)19-13-15-7-2-3-10-18(15)22(23(19)28)27-26-16-8-6-9-17(14-16)34(30,31)32;/h2-14,28H,1H3,(H,25,29)(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC=CC(=C4)S(=O)(=O)[O-])=C2O"}, {"compound_id": 3245448, "pref_name": "ISOBUTYLIDENE(ETHYL)AMINE", "inchikey": "BBFMJBUMAHUJAH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13N/c1-4-7-5-6(2)3/h5-6H,4H2,1-3H3", "smiles": "N(=CC(C)C)CC"}, {"compound_id": 2323915, "pref_name": "LEVOMENOL", "inchikey": "RGZSQWQPBWRIAQ-CABCVRRESA-N", "inchi": "InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1", "smiles": "CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1"}, {"compound_id": 3207057, "pref_name": "TRIMETHYL(2-MYRISTOYLOXYETHYL)AMMONIUM CHLORIDE", "inchikey": "CNJMYRYCYNAIOF-UHFFFAOYSA-M", "inchi": "InChI=1/C19H40NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(21)22-18-17-20(2,3)4;/h5-18H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](C)(C)C)CCCCCCCCCCCCC"}, {"compound_id": 3429483, "pref_name": "(S)-2-(5-(3-(4-(4-ETHYLTHIAZOL-2-YL)PHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "SXGLOSJUBOLIOB-IBGZPJMESA-N", "inchi": "InChI=1S/C25H27NO4S/c1-2-20-16-31-25(26-20)17-6-8-21(9-7-17)29-12-3-13-30-22-10-11-23-18(14-22)4-5-19(23)15-24(27)28/h6-11,14,16,19H,2-5,12-13,15H2,1H3,(H,27,28)/t19-/m0/s1", "smiles": "CCc1csc(n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)cc2"}, {"compound_id": 3253730, "pref_name": "(4E)-5-[2-(HYDROXY{2-HYDROXY-5-METHYL-6-[3-(3,5,10'-TRIMETHYL-8'H-SPIRO[PIPERIDINE-2,4'-[3,7,12]TRIOXATRICYCLO[6.3.1.0~2,6~]DODECAN]-8'-YL)-1-PROPEN-2-YL]TETRAHYDRO-2H-PYRAN-2-YL}METHYL)-6-METHYL-2,3,U000DU000A3',3'',3A,4',6,6'',7,7A-DECAHYDRODISPIRO[FURO[3,2-B]PYRAN-5,2'-FURAN-5',2''-PYRAN]-6''-YL]-4-PENTENOIC ACID", "inchikey": "XGHMSEQYABFWLF-JXMROGBWSA-N", "inchi": "InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8,12-25H2,1-3,5-6H3,(H,48,49)/b10-7+", "smiles": "CC1CCC(OC1C(=C)CC23CC(CC(O2)C4C(O3)CC5(O4)C(CC(CN5)C)C)C)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC=CC(O9)/C=C/CCC(=O)O)C)O)O"}, {"compound_id": 3229924, "pref_name": "AMINES, C18 SATURATED 8 EO", "inchikey": "QCKLZBRBXXMVMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H71NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-36-21-23-38-25-27-40-29-31-42-33-34-43-32-30-41-28-26-39-24-22-37-20-18-35/h2-35H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3230479, "pref_name": "CADMIUM OXIDE", "inchikey": "CXKCTMHTOKXKQT-UHFFFAOYSA-N", "inchi": "InChI=1/Cd.O/rCdO/c1-2", "smiles": "O=[Cd]"}, {"compound_id": 3225100, "pref_name": "HEXYL (2E,4Z)-2,4-DECADIENOATE", "inchikey": "MWPHACRHOHYYNT-HSINTONASA-N", "inchi": "InChI=1/C16H28O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h10-12,14H,3-9,13,15H2,1-2H3", "smiles": "O=C(OCCCCCC)C=CC=CCCCCC"}, {"compound_id": 3443651, "pref_name": "8-CHLORO-4-CYANO-3-METHYL-1-OXO-1H, 5H-PYRIDO[1,2-A]BENZIMIDAZOLE", "inchikey": "IQDLDUHZWLXPCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN3O/c1-7-4-12(18)17-11-5-8(14)2-3-10(11)16-13(17)9(7)6-15/h2-5,16H,1H3", "smiles": "CC1=CC(=O)N2C(=C1C#N)Nc3ccc(Cl)cc23"}, {"compound_id": 3241497, "pref_name": "METHYL IBOGAMINE-18-CARBOXYLATE", "inchikey": "NVVDQMVGALBDGE-PZXGUROGSA-N", "inchi": "InChI=1/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3", "smiles": "O=C(OC)C12C=3NC=4C=CC=CC4C3CCN5CC(CC(CC)C51)C2"}, {"compound_id": 3240568, "pref_name": "1H-TETRAZOLE, 5-CHLORO-1-PHENYL-", "inchikey": "DHELIGKVOGTMGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H", "smiles": "Clc1nnnn1c1ccccc1"}, {"compound_id": 3231673, "pref_name": "6-AMINO-2-METHYL-5-(SULFOOXY)-4(1H)-PYRIMIDINONE", "inchikey": "SSXNTGYQTHBGCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3O5S/c1-2-7-4(6)3(5(9)8-2)13-14(10,11)12/h1H3,(H,10,11,12)(H3,6,7,8,9)", "smiles": "Cc1nc(=O)c(OS(=O)(=O)O)c(N)[nH]1"}, {"compound_id": 3227745, "pref_name": "TRIGONELLINE", "inchikey": "WWNNZCOKKKDOPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3", "smiles": "C[n+]1cccc(C(=O)[O-])c1"}, {"compound_id": 3205434, "pref_name": "TRIS(2-METHYLPROPYL)PHOSPHINE", "inchikey": "DAGQYUCAQQEEJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27P/c1-10(2)7-13(8-11(3)4)9-12(5)6/h10-12H,7-9H2,1-6H3", "smiles": "CC(C)CP(CC(C)C)CC(C)C"}, {"compound_id": 3197860, "pref_name": "4-ACETAMIDO-N-(PYRIDIN-2-YL)BENZAMIDE", "inchikey": "GDKVDCDNGVWBCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O2/c1-10(18)16-12-7-5-11(6-8-12)14(19)17-13-4-2-3-9-15-13/h2-9H,1H3,(H,16,18)(H,15,17,19)", "smiles": "CC(=Nc1ccc(cc1)C(=O)Nc1ccccn1)O"}, {"compound_id": 3454738, "pref_name": "2-(3-CHLORO-1-METHYL-1H-PYRAZOL-5-YL)ACETIC ACID", "inchikey": "MTURAAGINQUQRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2O2/c1-9-4(3-6(10)11)2-5(7)8-9/h2H,3H2,1H3,(H,10,11)", "smiles": "Cn1nc(Cl)cc1CC(=O)O"}, {"compound_id": 3211352, "pref_name": "4-(PHENOXYMETHYL)PIPERIDINIUM CHLORIDE", "inchikey": "XRWWXZPTHSCQPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO.ClH/c1-2-4-12(5-3-1)14-10-11-6-8-13-9-7-11;/h1-5,11,13H,6-10H2;1H", "smiles": "[Cl-].O(C=1C=CC=CC1)CC2CC[NH2+]CC2"}, {"compound_id": 2322296, "pref_name": "LINRODOSTAT", "inchikey": "KRTIYQIPSAGSBP-KLAILNCOSA-N", "inchi": "InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16?,17?/m1/s1", "smiles": "C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1"}, {"compound_id": 3446182, "pref_name": "5-(4-CHLOROPHENYL)-N'-(4-FLUOROBENZYLIDENE)-1-PHENYL-1HPYRAZOLE-3-CARBOHYDRAZIDE", "inchikey": "ORZWCXQPSNXQSH-CVKSISIWSA-N", "inchi": "InChI=1S/C23H16ClFN4O/c24-18-10-8-17(9-11-18)22-14-21(28-29(22)20-4-2-1-3-5-20)23(30)27-26-15-16-6-12-19(25)13-7-16/h1-15H,(H,27,30)/b26-15+", "smiles": "Fc1ccc(\\C=N\\NC(=O)c2cc(c3ccc(Cl)cc3)n(n2)c4ccccc4)cc1"}, {"compound_id": 3232425, "pref_name": "TRIS(DICHLOROPROPYL) PHOSPHITE", "inchikey": "PFQSDXLYGCHPFF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15Cl6O3P/c1-4-7(10,11)16-19(17-8(12,13)5-2)18-9(14,15)6-3/h4-6H2,1-3H3", "smiles": "ClC(Cl)(OP(OC(Cl)(Cl)CC)OC(Cl)(Cl)CC)CC"}, {"compound_id": 3455879, "pref_name": "(E)-2-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-ISOPROPOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "XGCIYTGKVQOQPM-RIYZIHGNSA-N", "inchi": "InChI=1S/C11H16N4O3/c1-7(2)17-14-8(6-12)10(16)13-9-5-11(3,4)18-15-9/h7H,5H2,1-4H3,(H,13,15,16)/b14-8+", "smiles": "CC(C)O\\N=C(/C#N)\\C(=O)NC1=NOC(C)(C)C1"}, {"compound_id": 3440890, "pref_name": "N-2,6-DIFLUOROPHENYL-5-METHOXY-1,2,4-TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "AURRGAZZXRJZGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F2N5O3S/c1-22-9-5-6-19-11(15-9)16-12(17-19)23(20,21)18-10-7(13)3-2-4-8(10)14/h2-6,18H,1H3", "smiles": "COc1ccn2nc(nc2n1)S(=O)(=O)Nc3c(F)cccc3F"}, {"compound_id": 3229306, "pref_name": "1-((2,3-DIHYDRO-5-BENZOFURYL)METHYL)PIPERAZINE", "inchikey": "WVVYETFQVXIRRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O/c1-2-13-12(3-8-16-13)9-11(1)10-15-6-4-14-5-7-15/h1-2,9,14H,3-8,10H2", "smiles": "C(N1CCNCC1)c1ccc2OCCc2c1"}, {"compound_id": 2124750, "pref_name": "NELFINAVIR MESYLATE", "inchikey": "NQHXCOAXSHGTIA-SKXNDZRYSA-N", "inchi": "InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1", "smiles": "CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C"}, {"compound_id": 3252233, "pref_name": "D-VALINE", "inchikey": "KZSNJWFQEVHDMF-SCSAIBSYSA-N", "inchi": "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)", "smiles": "CC(C)[C@@H](N)C(=O)O"}, {"compound_id": 3455020, "pref_name": "8-(2,6-DIETHYL-4-IODOPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "QZWOZIAGQQNHMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21IN2O3/c1-3-11-9-13(18)10-12(4-2)14(11)15-16(21)19-5-7-23-8-6-20(19)17(15)22/h9-10,15H,3-8H2,1-2H3", "smiles": "CCc1cc(I)cc(CC)c1C2C(=O)N3CCOCCN3C2=O"}, {"compound_id": 3443822, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(4-METHYLPHENYL)AMIDE", "inchikey": "RTLLAPSQFWABAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClN3O3/c1-13-4-6-14(7-5-13)25-22(29)17-12-26(9-10-27)20-15-3-2-8-24-19(15)18(23)11-16(20)21(17)28/h2-8,11-12,27H,9-10H2,1H3,(H,25,29)", "smiles": "Cc1ccc(NC(=O)C2=CN(CCO)c3c(cc(Cl)c4ncccc34)C2=O)cc1"}, {"compound_id": 3443392, "pref_name": "2-(5-(ETHYLAMINO)-1,3,4-THIADIAZOL-2-YL)PHENOL", "inchikey": "CPYHMTXUWVVWSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3OS/c1-2-11-10-13-12-9(15-10)7-5-3-4-6-8(7)14/h3-6,14H,2H2,1H3,(H,11,13)", "smiles": "CCNc1nnc(s1)c2ccccc2O"}, {"compound_id": 3208886, "pref_name": "[4-[(1-ETHYLPYRROLIDIN-2-YL)METHYLCARBAMOYL]-2-ETHYLSULFONYL-5-METHOXYPHENYL]SULFAMIC ACID  (AMISULPRIDE-MET 23 -449)", "inchikey": "CCZVCOYAAGJLQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27N3O7S2/c1-4-20-8-6-7-12(20)11-18-17(21)13-9-16(28(22,23)5-2)14(10-15(13)27-3)19-29(24,25)26/h9-10,12,19H,4-8,11H2,1-3H3,(H,18,21)(H,24,25,26)", "smiles": "S(=O)(c1c(NS(=O)(O)=O)cc(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3432930, "pref_name": "ETHOFUMESATE", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3", "smiles": "CCOC1Oc2ccc(OS(=O)(=O)C)cc2C1(C)C"}, {"compound_id": 3229711, "pref_name": "THIOUREA, N,N'-BIS(1-METHYLETHYL)-", "inchikey": "KREOCUNMMFZOOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2S/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)", "smiles": "CC(C)NC(=S)NC(C)C"}, {"compound_id": 3228071, "pref_name": "1-PHENYLPROPAN-1-ONE", "inchikey": "KRIOVPPHQSLHCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3", "smiles": "CCC(=O)c1ccccc1"}, {"compound_id": 3193707, "pref_name": "BUTYLETHYLMAGNESIUM", "inchikey": "MVECFARLYQAUNR-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9.C2H5.Mg/c1-3-4-2;1-2;/h1,3-4H2,2H3;1H2,2H3;/rC6H14Mg/c1-3-5-6-7-4-2/h3-6H2,1-2H3", "smiles": "CCCC[Mg]CC"}, {"compound_id": 3193076, "pref_name": "2-CHLORO-N-[[[4-(2,2-DICHLORO-1,1-DIFLUOROETHOXY)PHENYL]AMINO]CARBONYL]BENZAMIDE", "inchikey": "HVRZGDODADLEAH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11Cl3F2N2O3/c17-12-4-2-1-3-11(12)13(24)23-15(25)22-9-5-7-10(8-6-9)26-16(20,21)14(18)19/h1-8,14H,(H2,22,23,24,25)", "smiles": "O=C(NC(=O)C=1C=CC=CC1Cl)NC2=CC=C(OC(F)(F)C(Cl)Cl)C=C2"}, {"compound_id": 3197490, "pref_name": "METHANOL, ((NITROIMINO)BIS(METHYLENE(NITROIMINO)))BIS-, DIACETATE (ESTER) (9CI)", "inchikey": "CHBKPOAEXQUKHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N6O10/c1-7(15)23-5-10(13(19)20)3-9(12(17)18)4-11(14(21)22)6-24-8(2)16/h3-6H2,1-2H3", "smiles": "CC(=O)OCN(CN(CN(COC(=O)C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3438153, "pref_name": "1-(7-CHLORO-2,3,4,5-TETRAHYDRO-5-OXOBENZO[B]OXEPIN-4-YL)-5-ETHYL-5-PHENYLPYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "NYBNHUNSROHKGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN2O5/c1-2-22(13-6-4-3-5-7-13)19(27)24-21(29)25(20(22)28)16-10-11-30-17-9-8-14(23)12-15(17)18(16)26/h3-9,12,16H,2,10-11H2,1H3,(H,24,27,29)", "smiles": "CCC1(C(=O)NC(=O)N(C2CCOc3ccc(Cl)cc3C2=O)C1=O)c4ccccc4"}, {"compound_id": 3240831, "pref_name": "6,13-DICHLORO-3-((4-((4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO)DISULPHOPHENYL)AMINO)-10-((4-((4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO)SULPHOPHENYL)AMINO)TRIPHENODIOXAZINE-4,11-DISULPHONIC ACID", "inchikey": "WNTULFIDBUTFBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H18Cl6N12O17S5/c37-19-22-26(71-24-13(47-22)4-6-15(28(24)74(61,62)63)45-16-7-8-17(48-36-53-33(41)50-34(42)54-36)30(76(67,68)69)29(16)75(64,65)66)20(38)21-25(19)70-23-12(46-21)3-5-14(27(23)73(58,59)60)44-11-2-1-10(9-18(11)72(55,56)57)43-35-51-31(39)49-32(40)52-35/h1-9,44-45H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,43,49,51,52)(H,48,50,53,54)", "smiles": "OS(=O)(=O)C1=C(NC2=C(C3=C(C=C2)N=C2C(Cl)=C4OC5=C(C=CC(NC6=C(C(=C(NC7=NC(Cl)=NC(Cl)=N7)C=C6)S(O)(=O)=O)S(O)(=O)=O)=C5S(O)(=O)=O)N=C4C(Cl)=C2O3)S(O)(=O)=O)C=CC(NC2=NC(Cl)=NC(Cl)=N2)=C1"}, {"compound_id": 3215096, "pref_name": "ETHYL HYDROGEN SUCCINATE", "inchikey": "LOLKAJARZKDJTD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)", "smiles": "O=C(O)CCC(=O)OCC"}, {"compound_id": 3261370, "pref_name": "PHENOL, 4-[(4-AMINOPHENYL)SULFONYL]-", "inchikey": "PSHPCZGANRRQDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,14H,13H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1"}, {"compound_id": 3244953, "pref_name": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-HEPTADECAFLUORONONYL METHACRYLATE", "inchikey": "ZDXYSIRXXGOEEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7F17O2/c1-4(2)5(31)32-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1,3H2,2H3", "smiles": "CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3199221, "pref_name": "BISOPROLOL TP M1", "inchikey": "SABXUALGJDKAEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO6/c1-13(2)19-10-16(20)12-25-17-6-4-15(5-7-17)11-23-8-9-24-14(3)18(21)22/h4-7,13-14,16,19-20H,8-12H2,1-3H3,(H,21,22)", "smiles": "CC(C)NCC(O)COc1ccc(COCCOC(C)C(O)=O)cc1"}, {"compound_id": 3457641, "pref_name": "2-(4-(2-(5-PHENYL-1,3,4-OXADIAZOL-2-YLTHIO)ETHOXY)BENZYLIDENE)MALONONITRILE", "inchikey": "QMBKDEJDYGUTAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N4O2S/c21-13-16(14-22)12-15-6-8-18(9-7-15)25-10-11-27-20-24-23-19(26-20)17-4-2-1-3-5-17/h1-9,12H,10-11H2", "smiles": "N#CC(=Cc1ccc(OCCSc2oc(nn2)c3ccccc3)cc1)C#N"}, {"compound_id": 2323737, "pref_name": "DUTOGLIPTIN TARTRATE", "inchikey": "SVWHNLVZPGXBNS-RJUBDTSPSA-N", "inchi": "InChI=1S/C10H20BN3O3.C4H6O6/c15-10(7-13-8-3-4-12-6-8)14-5-1-2-9(14)11(16)17;5-1(3(7)8)2(6)4(9)10/h8-9,12-13,16-17H,1-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t8-,9+;/m1./s1", "smiles": "O=C(CN[C@@H]1CCNC1)N1CCC[C@H]1B(O)O.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3430586, "pref_name": "2-(4-METHOXYSTYRYL)-3-(5-P-TOLYL-1,3,4-THIADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "BNWKBRLKKLEQFX-LFIBNONCSA-N", "inchi": "InChI=1S/C26H20N4O2S/c1-17-7-12-19(13-8-17)24-28-29-26(33-24)30-23(16-11-18-9-14-20(32-2)15-10-18)27-22-6-4-3-5-21(22)25(30)31/h3-16H,1-2H3/b16-11+", "smiles": "COc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4nnc(s4)c5ccc(C)cc5)cc1"}, {"compound_id": 3201033, "pref_name": "2-TRANS-HYDROXYCYCLOHEXYL GLYBURIDE", "inchikey": "PASKIAZVROHUGZ-PMACEKPBSA-N", "inchi": "InChI=1S/C23H28ClN3O6S/c1-33-21-11-8-16(24)14-18(21)22(29)25-13-12-15-6-9-17(10-7-15)34(31,32)27-23(30)26-19-4-2-3-5-20(19)28/h6-11,14,19-20,28H,2-5,12-13H2,1H3,(H,25,29)(H2,26,27,30)/t19-,20-/m0/s1", "smiles": "COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=N[C@H]1CCCC[C@@H]1O)O)O)Cl"}, {"compound_id": 3240244, "pref_name": "DEOXYEPINEPHRINE", "inchikey": "NGKZFDYBISXGGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3", "smiles": "CNCCc1ccc(O)c(O)c1"}, {"compound_id": 2321817, "pref_name": "BEFIRADOL", "inchikey": "PKZXLMVXBZICTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3", "smiles": "Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1"}, {"compound_id": 3434353, "pref_name": "5-(3-CHLORO-4-(TRIFLUOROMETHOXY)PHENYL)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "CAVDCTFPPNESMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H17Cl2F3N6O4/c27-17-10-16(4-5-18(17)41-26(29,30)31)23-25(13-32,14-33)21(19-2-1-9-40-19)22(37(38)39)24-35(7-8-36(23)24)12-15-3-6-20(28)34-11-15/h1-6,9-11,21,23H,7-8,12H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4ccc(OC(F)(F)F)c(Cl)c4)C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3260355, "pref_name": "PERYLENE-3,4-DICARBOXIMIDE", "inchikey": "LBOJSACZVLWUHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H11NO2/c24-21-16-9-7-14-12-5-1-3-11-4-2-6-13(18(11)12)15-8-10-17(22(25)23-21)20(16)19(14)15/h1-10H,(H,23,24,25)", "smiles": "O=c1[nH]c(=O)c2ccc3c4cccc5cccc(c6ccc1c2c36)c45"}, {"compound_id": 3212441, "pref_name": "4-METHYLNONANE", "inchikey": "IALRSQMWHFKJJA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3H3", "smiles": "CCCCCC(C)CCC"}, {"compound_id": 3255901, "pref_name": "6-[(2,3-DIMETHYLBUTANOYL)OXY]-5,5A-DIHYDROXY-4-(HYDROXYMETHYL)-1,1,7,9-TETRAMETHYL-11-OXO-1,1A,2,5,5A,6,9,10-OCTAHYDRO-10AH-2,8A-METHANOCYCLOPENTA[A]CYCLOPROPA[E][10]ANNULEN-10A-YL DODECAN (RD 4-2138)", "inchikey": "HAZRIGCVIAWJTI-YKEFVAIKSA-N", "inchi": "InChI=1S/C38H60O8/c1-9-10-11-12-13-14-15-16-17-18-29(40)46-37-21-25(5)36-20-24(4)33(45-34(43)26(6)23(2)3)38(36,44)31(41)27(22-39)19-28(32(36)42)30(37)35(37,7)8/h19-20,23,25-26,28,30-31,33,39,41,44H,9-18,21-22H2,1-8H3/t25-,26?,28+,30-,31-,33+,36+,37+,38+/m1/s1", "smiles": "CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)OC(=O)C(C)C(C)C)C)C"}, {"compound_id": 3218934, "pref_name": "PHENOL RED SODIUM SALT", "inchikey": "HKHYOKBQJILTEI-UHFFFAOYSA-M", "inchi": "InChI=1/C19H14O5S.Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19;/h1-12,20-21H;/q;+1/p-1", "smiles": "[Na+].OC1=CC=C(C=C1)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC=C([O-])C=C1"}, {"compound_id": 3438056, "pref_name": "(Z)-2-((Z)-3,7-DIMETHYLOCTA-2,6-DIENYLIDENE)-N-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)HYDRAZINECARBOXAMIDE", "inchikey": "XEHPLBDZNAAGLI-AZDFLESRSA-N", "inchi": "InChI=1S/C19H23N5O2/c1-14(2)8-7-9-15(3)12-13-20-23-18(25)21-19-24-22-17(26-19)16-10-5-4-6-11-16/h4-6,8,10-13H,7,9H2,1-3H3,(H2,21,23,24,25)/b15-12-,20-13-", "smiles": "CC(=CCC\\C(=C/C=N\\NC(=O)Nc1oc(nn1)c2ccccc2)\\C)C"}, {"compound_id": 3201708, "pref_name": "CALYSTEGINE B4", "inchikey": "FXFBVZOJVHCEDO-BNWJMWRWSA-N", "inchi": "InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4-,5-,6+,7-/m1/s1", "smiles": "C1C[C@]2([C@H]([C@@H]([C@@H](C1N2)O)O)O)O"}, {"compound_id": 3440849, "pref_name": "(R)-2-((R)-2-((R)-2-ACETAMIDO-5-GUANIDINOPENTANAMIDO)-5-GUANIDINOPENTANAMIDO)-6-AMINO-N-((R)-6-AMINO-1-((R)-1-((R)-1-((R)-1-AMINO-3-(1H-INDOL-3-YL)-1-OXOPROPAN-2-YLAMINO)-1-OXO-3-PHENYLPROPAN-2-YLAMINO)-3-(1H-INDOL-3-YL)-1-OXOPROPAN-2-YLAMINO)-1-OXOHEXAN-2-YL)HEXANAMIDE", "inchikey": "BKJYCYKGOYTJPR-HAVSUIOUSA-N", "inchi": "InChI=1S/C57H82N18O8/c1-34(76)69-42(23-13-27-65-56(61)62)50(78)72-45(24-14-28-66-57(63)64)52(80)70-43(21-9-11-25-58)51(79)71-44(22-10-12-26-59)53(81)75-48(31-37-33-68-41-20-8-6-18-39(37)41)55(83)74-47(29-35-15-3-2-4-16-35)54(82)73-46(49(60)77)30-36-32-67-40-19-7-5-17-38(36)40/h2-8,15-20,32-33,42-48,67-68H,9-14,21-31,58-59H2,1H3,(H2,60,77)(H,69,76)(H,70,80)(H,71,79)(H,72,78)(H,73,82)(H,74,83)(H,75,81)(H4,61,62,65)(H4,63,64,66)/t42-,43-,44-,45-,46-,47-,48-/m1/s1", "smiles": "CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)N"}, {"compound_id": 3254210, "pref_name": "1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "DHTBORBAEQJWLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N4OS/c4-6-3(8)2-1-5-7-9-2/h1H,4H2,(H,6,8)", "smiles": "NNC(=O)c1cnns1"}, {"compound_id": 3454491, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((8-METHYL-2-OXO-4-PHENYL-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "NRQUQGDIAPYXCL-JJIBRWJFSA-N", "inchi": "InChI=1S/C28H24O6/c1-18-25(33-16-20-11-7-8-12-21(20)24(17-31-2)28(30)32-3)14-13-22-23(15-26(29)34-27(18)22)19-9-5-4-6-10-19/h4-15,17H,16H2,1-3H3/b24-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C(=CC(=O)Oc3c2C)c4ccccc4"}, {"compound_id": 3233372, "pref_name": "1,3-BENZENEDICARBOXYLIC ACID, 5-SULFO-, 1,3-BIS(2-HYDROXYETHYL) ESTER, MONOLITHIUM SALT", "inchikey": "ZTFGVIAJMLPQOC-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H14O9S.Li/c13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19;/h5-7,13-14H,1-4H2,(H,17,18,19);/q;+1/p-1", "smiles": "[Li+].OCCOC(=O)C1=CC(=CC(=C1)C(=O)OCCO)S([O-])(=O)=O"}, {"compound_id": 3441286, "pref_name": "1,7-BIS-[1-(6-CHLORO-3-PYRIDINYLMETHYL)-2-TRIFLUOROACETYLIMINOIMIDAZOLIDIN-3-YL]HEPTANE", "inchikey": "OJCUFAQXRSDDTI-KPZCBJDLSA-N", "inchi": "InChI=1S/C29H32Cl2F6N8O2/c30-22-8-6-20(16-38-22)18-44-14-12-42(26(44)40-24(46)28(32,33)34)10-4-2-1-3-5-11-43-13-15-45(19-21-7-9-23(31)39-17-21)27(43)41-25(47)29(35,36)37/h6-9,16-17H,1-5,10-15,18-19H2/b40-26-,41-27+", "smiles": "FC(F)(F)C(=O)\\N=C/1\\N(CCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/C(=O)C(F)(F)F)CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3205301, "pref_name": "BENZENE, 1,1'-ETHYLIDENEBIS(4-CHLORO-", "inchikey": "KTEARTXATWOYDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12Cl2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10H,1H3", "smiles": "CC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1"}, {"compound_id": 3460145, "pref_name": "1-AMINO-3-[2-(4-FLUOROPHENOXY)-6-METHYLQUINOLIN-3-YL]PYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "GYNHIGHIRRDTHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H17FN6O/c1-16-6-11-23-17(12-16)13-20(29(35-23)37-19-9-7-18(30)8-10-19)26-21(14-31)27(33)36-25-5-3-2-4-24(25)34-28(36)22(26)15-32/h2-13H,33H2,1H3", "smiles": "Cc1ccc2nc(Oc3ccc(F)cc3)c(cc2c1)c4c(C#N)c(N)n5c6ccccc6nc5c4C#N"}, {"compound_id": 3253102, "pref_name": "1-PHENYL-2,5,8,11,14-PENTAOXAHEXADECAN-16-YL DIHYDROGEN PHOSPHATE", "inchikey": "OWCBSPOKYFVTBD-UHFFFAOYSA-N", "inchi": "InChI=1/C17H29O9P/c18-27(19,20)26-15-14-24-11-10-22-7-6-21-8-9-23-12-13-25-16-17-4-2-1-3-5-17/h1-5H,6-16H2,(H2,18,19,20)", "smiles": "OP(=O)(O)OCCOCCOCCOCCOCCOCc1ccccc1"}, {"compound_id": 3237260, "pref_name": "4-METHYLBENZONITRILE", "inchikey": "VCZNNAKNUVJVGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3", "smiles": "Cc1ccc(cc1)C#N"}, {"compound_id": 3218082, "pref_name": "(Z)-OCT-5-EN-2-OL", "inchikey": "LZHHQGKEJNRBAZ-PLNGDYQASA-N", "inchi": "InChI=1/C8H16O/c1-3-4-5-6-7-8(2)9/h4-5,8-9H,3,6-7H2,1-2H3", "smiles": "OC(C)CCC=CCC"}, {"compound_id": 3460707, "pref_name": "3-(4-(5-(4-CHLOROPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "IPJWJPDVZDFGOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H25ClN4O2/c37-28-19-15-25(16-20-28)33-23-32(24-9-3-1-4-10-24)39-41(33)35(42)27-17-21-29(22-18-27)40-34(26-11-5-2-6-12-26)38-31-14-8-7-13-30(31)36(40)43/h1-22,33H,23H2", "smiles": "Clc1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccccc6)c7ccccc7"}, {"compound_id": 2124033, "pref_name": "FLURAZEPAM HYDROCHLORIDE", "inchikey": "ZIIJJOPLRSCQNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClFN3O.2ClH/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23;;/h5-10,13H,3-4,11-12,14H2,1-2H3;2*1H", "smiles": "CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl"}, {"compound_id": 3439203, "pref_name": "N-(4-((3-BUTYL-5-PHENETHOXY-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "ANMOOVWZHUIRCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N8O2/c1-2-3-13-26-31-34-29(39-19-18-21-9-5-4-6-10-21)37(26)20-22-14-16-23(17-15-22)30-28(38)25-12-8-7-11-24(25)27-32-35-36-33-27/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,30,38)(H,32,33,35,36)", "smiles": "CCCCc1nnc(OCCc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3216774, "pref_name": "7-BROMO-5-(PYRIDIN-2-YL)-3H-1,4-BENZODIAZEPINE-2,3-DIOL", "inchikey": "URRUSNGCYBXNLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrN3O2/c15-8-4-5-10-9(7-8)12(11-3-1-2-6-16-11)18-14(20)13(19)17-10/h1-7,14,20H,(H,17,19)", "smiles": "OC1N=C(c2ccccn2)c2cc(Br)ccc2N=C1O"}, {"compound_id": 3445385, "pref_name": "N-(4-METHOXYPHENYL)-6-METHYL-4-(3-NITROPHENYL)-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "ZUIIKXSJXVPQKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O5/c1-11-16(18(24)21-13-6-8-15(28-2)9-7-13)17(22-19(25)20-11)12-4-3-5-14(10-12)23(26)27/h3-10,17H,1-2H3,(H,21,24)(H2,20,22,25)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c3cccc(c3)[N+](=O)[O-])cc1"}, {"compound_id": 3234626, "pref_name": "4-(METHYLSULPHONYL)-2-NITROPHENOL", "inchikey": "WPYHDEFQVGUCQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7NO5S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3", "smiles": "O=[N+]([O-])C1=CC(=CC=C1O)S(=O)(=O)C"}, {"compound_id": 3206132, "pref_name": "7-HYDROXYMETHOTREXATE", "inchikey": "HODZDDDNGRLGSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)", "smiles": "CN(CC1=Nc2c(N)nc(N)nc2NC1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O"}, {"compound_id": 3444859, "pref_name": "4-(4-(HEXYLOXY)PHENYL)-4H-1,2,4-TRIAZOLE", "inchikey": "QJGOIUJPGQWAJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O/c1-2-3-4-5-10-18-14-8-6-13(7-9-14)17-11-15-16-12-17/h6-9,11-12H,2-5,10H2,1H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2"}, {"compound_id": 3246745, "pref_name": "2-ETHYL-5-(METHOXYMETHYL)PYRIMIDIN-4-AMINE", "inchikey": "GGTLWUZUPFXLAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3O/c1-3-7-10-4-6(5-12-2)8(9)11-7/h4H,3,5H2,1-2H3,(H2,9,10,11)", "smiles": "CCc1ncc(COC)c(N)n1"}, {"compound_id": 3205501, "pref_name": "ETHANOL, 2,2'-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "BDAQFSJXVZDVGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClN4O6/c1-14-12-17(25(8-10-31-15(2)27)9-11-32-16(3)28)4-6-20(14)23-24-21-7-5-18(26(29)30)13-19(21)22/h4-7,12-13H,8-11H2,1-3H3/b24-23+", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3457578, "pref_name": "2-(4-AMINO-2-FLUOROPHENYL)-4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "FSYALKKESCZJLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17FN6O/c1-11-19-22(14-4-3-12(17)9-13(14)16)15(23)21(11)7-2-6-20-8-5-18-10-20/h3-5,8-10H,2,6-7,17H2,1H3", "smiles": "CC1=NN(C(=O)N1CCCn2ccnc2)c3ccc(N)cc3F"}, {"compound_id": 3234112, "pref_name": "1-[[3-[[4-(DIBUTYLAMINO)-6-FLUORO-1,3,5-TRIAZIN-2-YL]OXY]PHENYL]AMINO]-4-HYDROXYANTHRAQUINONE", "inchikey": "YVHQDKQDYITEFY-UHFFFAOYSA-N", "inchi": "InChI=1/C31H30FN5O4/c1-3-5-16-37(17-6-4-2)30-34-29(32)35-31(36-30)41-20-11-9-10-19(18-20)33-23-14-15-24(38)26-25(23)27(39)21-12-7-8-13-22(21)28(26)40/h7-15,18,33,38H,3-6,16-17H2,1-2H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(O)C13)NC=4C=CC=C(OC5=NC(F)=NC(=N5)N(CCCC)CCCC)C4"}, {"compound_id": 3226277, "pref_name": "HEXADECANOIC ACID, BUTYL ESTER", "inchikey": "GLYJVQDYLFAUFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCC"}, {"compound_id": 3233120, "pref_name": "PHENOL A", "inchikey": "SHPSERQFHJFJAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO4/c1-2-22-16-9-8-15(21)12-17(16)24-19(14-6-4-3-5-7-14)18-13-20-10-11-23-18/h3-9,12,18-21H,2,10-11,13H2,1H3", "smiles": "CCOc1ccc(cc1OC(c1ccccc1)C1CNCCO1)O"}, {"compound_id": 2319137, "pref_name": "VABICASERIN HYDROCHLORIDE", "inchikey": "PYPPENBDXAWXJC-QNTKWALQSA-N", "inchi": "InChI=1S/C15H20N2.ClH/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17;/h1,3,6,12-13,16H,2,4-5,7-10H2;1H/t12-,13-;/m0./s1", "smiles": "Cl.c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2"}, {"compound_id": 3430078, "pref_name": "FRAXINELLONONE", "inchikey": "CGHVUSLIWOGTID-GXTWGEPZSA-N", "inchi": "InChI=1S/C14H14O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,12H,3,5H2,1-2H3/t12-,14+/m0/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CCC1=O"}, {"compound_id": 3219111, "pref_name": "(E)-3,7-DIMETHYLOCTA-2,6-DIENYL 5-OXO-DL-PROLINATE", "inchikey": "FFPMVCGLQVJUJY-SRXBQZRASA-N", "inchi": "InChI=1/C15H23NO3/c1-11(2)5-4-6-12(3)9-10-19-15(18)13-7-8-14(17)16-13/h5,9,13H,4,6-8,10H2,1-3H3,(H,16,17)", "smiles": "O=C(OCC=C(C)CCC=C(C)C)C1NC(=O)CC1"}, {"compound_id": 3254456, "pref_name": "41-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTYL DODECANOATE", "inchikey": "ITWHMYRTBFICML-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3436314, "pref_name": "4-(3-(4-CHLOROPHENYL)-4-{[2-(4-PHENYL-1,3-THIAZOL-2-YL)HYDRAZONO]-METHYL}-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "AJLZFIGPLMKAQE-CCVNUDIWSA-N", "inchi": "InChI=1S/C25H19ClN6O2S2/c26-20-8-6-18(7-9-20)24-19(15-32(31-24)21-10-12-22(13-11-21)36(27,33)34)14-28-30-25-29-23(16-35-25)17-4-2-1-3-5-17/h1-16H,(H,29,30)(H2,27,33,34)/b28-14+", "smiles": "NS(=O)(=O)c1ccc(cc1)n2cc(\\C=N\\Nc3nc(cs3)c4ccccc4)c(n2)c5ccc(Cl)cc5"}, {"compound_id": 3226224, "pref_name": "(Z)-1-CHLOROHEX-3-ENE", "inchikey": "ODDBBUZTMLEZBW-ARJAWSKDSA-N", "inchi": "InChI=1/C6H11Cl/c1-2-3-4-5-6-7/h3-4H,2,5-6H2,1H3", "smiles": "ClCCC=CCC"}, {"compound_id": 3196978, "pref_name": "1-NONANOL, 4,4,8,8-TETRAMETHYL-", "inchikey": "WKTVRTJDPYXQSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O/c1-12(2,3)8-6-9-13(4,5)10-7-11-14/h14H,6-11H2,1-5H3", "smiles": "CC(C)(C)CCCC(C)(C)CCCO"}, {"compound_id": 3452391, "pref_name": "CHOLEST-6-ONE CYCLOHEXYL THIOSEMICARBAZONE", "inchikey": "MISWIBISUUUBMU-IWGLVGFNSA-N", "inchi": "InChI=1S/C34H59N3S/c1-23(2)12-11-13-24(3)27-17-18-28-26-22-31(36-37-32(38)35-25-14-7-6-8-15-25)30-16-9-10-20-33(30,4)29(26)19-21-34(27,28)5/h23-30H,6-22H2,1-5H3,(H2,35,37,38)/b36-31+/t24-,26+,27-,28+,29+,30?,33-,34-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C\\C(=N/NC(=S)NC4CCCCC4)\\C5CCCC[C@]5(C)[C@H]3CC[C@]12C"}, {"compound_id": 3260353, "pref_name": "HYDRAZINE, 1,2-BIS(2,4,6-TRINITROPHENYL)-", "inchikey": "MBDNFKYTGJTTQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6N8O12/c21-15(22)5-1-7(17(25)26)11(8(2-5)18(27)28)13-14-12-9(19(29)30)3-6(16(23)24)4-10(12)20(31)32/h1-4,13-14H", "smiles": "[O-][N+](=O)c1cc(c(NNc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3261757, "pref_name": "(3S,6Z)-NEROLIDYL ACETATE", "inchikey": "PRNJXUQTUSFYLV-MLRPBERTSA-N", "inchi": "InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12-/t17-/m1/s1", "smiles": "CC(=CCC/C(=CCC[C@@](C)(C=C)OC(=O)C)/C)C;CC(C)=CCCC(C)=C/CC[C@](C)(OC(C)=O)C=C"}, {"compound_id": 3431468, "pref_name": "3-FORMYL-4-PHENYL-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "MNNADPGXJASGIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O3/c12-6-8-9(10-14-11(8)13)7-4-2-1-3-5-7/h1-6H", "smiles": "[O-][n+]1onc(c2ccccc2)c1C=O"}, {"compound_id": 2124590, "pref_name": "MEPREDNISONE", "inchikey": "PIDANAQULIKBQS-RNUIGHNZSA-N", "inchi": "InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO"}, {"compound_id": 3202181, "pref_name": "5,7-DIMETHYL-1H-INDENE", "inchikey": "VFFREFLVFCXNDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12/c1-8-6-9(2)11-5-3-4-10(11)7-8/h3-4,6-7H,5H2,1-2H3", "smiles": "Cc1cc2c(CC=C2)c(C)c1"}, {"compound_id": 3455967, "pref_name": "4-NITROPHENYL ETHYLCARBAMATE", "inchikey": "QVUXGCDXMKCVSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O4/c1-2-10-9(12)15-8-5-3-7(4-6-8)11(13)14/h3-6H,2H2,1H3,(H,10,12)", "smiles": "CCNC(=O)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3260484, "pref_name": "NERIIFOLIN", "inchikey": "VPUNMTHWNSJUOG-BAOINKAISA-N", "inchi": "InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1", "smiles": "CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O"}, {"compound_id": 3443043, "pref_name": "10-(4'-N-PIPERIDINOBUTYL)-1,3-DIMETHYL-10H-ACRIDINONE", "inchikey": "UJBZACHBQDYHGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O/c1-18-16-19(2)23-22(17-18)26(21-11-5-4-10-20(21)24(23)27)15-9-8-14-25-12-6-3-7-13-25/h4-5,10-11,16-17H,3,6-9,12-15H2,1-2H3", "smiles": "Cc1cc(C)c2C(=O)c3ccccc3N(CCCCN4CCCCC4)c2c1"}, {"compound_id": 3249859, "pref_name": "2,6-BIS(4-CHLOROBENZYLIDENE)CYCLOHEXANONE", "inchikey": "MNFGLQYSNLSOHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16Cl2O/c21-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)23)13-15-6-10-19(22)11-7-15/h4-13H,1-3H2/b16-12+,17-13+", "smiles": "Clc1ccc(/C=C/2CCC/C(=Cc3ccc(Cl)cc3)/C2=O)cc1"}, {"compound_id": 3439183, "pref_name": "N-(4-((3-BUTYL-5-(PHENETHYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "JWQLWOLBSUWETO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N8OS/c1-2-3-13-26-31-34-29(39-19-18-21-9-5-4-6-10-21)37(26)20-22-14-16-23(17-15-22)30-28(38)25-12-8-7-11-24(25)27-32-35-36-33-27/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,30,38)(H,32,33,35,36)", "smiles": "CCCCc1nnc(SCCc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3227433, "pref_name": "1H-IMIDAZOLE-1-ETHANAMINE, 2-HEPTADECYL-4,5-DIHYDRO-", "inchikey": "ZDESIKLNPAKKBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23/h2-21,23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC1=NCCN1CCN"}, {"compound_id": 3223260, "pref_name": "CRUFOMATE", "inchikey": "BOFHKBLZOYVHSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15)", "smiles": "CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C"}, {"compound_id": 3218220, "pref_name": "MEBEZONIUM IODIDE", "inchikey": "CWPAAKNARYMZLM-UHFFFAOYSA-L", "inchi": "InChI=1/C19H40N2.2HI/c1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;;/h16-19H,7-15H2,1-6H3;2*1H/q+2;;/p-2", "smiles": "[I-].[I-].C[N+](C)(C)C1CCC(CC1)CC2CCC(CC2)[N+](C)(C)C"}, {"compound_id": 3225384, "pref_name": "4-METHYL-2-PHENYLPYRIDINE", "inchikey": "WWMRJCUZPJJWBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-9H,1H3", "smiles": "Cc1cc(ncc1)c1ccccc1"}, {"compound_id": 3434278, "pref_name": "[(2-CHLORO-1,3-THIAZOL-5-YL)METHYL](METHYL)OXIDO-LAMBDA~4~-SULFANYLIDENECYANAMIDE ", "inchikey": "UODDNZRPRJHSKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClN3OS2/c1-13(11,10-4-8)3-5-2-9-6(7)12-5/h2H,3H2,1H3", "smiles": "CS(=O)(=NC#N)Cc1cnc(Cl)s1"}, {"compound_id": 3438045, "pref_name": "6-OXO-2-(PENTYLTHIO)-4-M-TOLYL-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "YYYINPFRRBMALR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3OS/c1-3-4-5-9-22-17-19-15(14(11-18)16(21)20-17)13-8-6-7-12(2)10-13/h6-8,10H,3-5,9H2,1-2H3,(H,19,20,21)", "smiles": "CCCCCSC1=NC(=C(C#N)C(=O)N1)c2cccc(C)c2"}, {"compound_id": 3231989, "pref_name": "SODIUM 3-[(1,4,5,6-TETRAHYDRO-4,6-DIOXO-1,3,5-TRIAZIN-2-YL)AMINO]BENZENESULPHONATE", "inchikey": "DXLCIPHFNVADAF-UHFFFAOYSA-M", "inchi": "InChI=1/C9H8N4O5S.Na/c14-8-11-7(12-9(15)13-8)10-5-2-1-3-6(4-5)19(16,17)18;/h1-4H,(H,16,17,18)(H3,10,11,12,13,14,15);/q;+1/p-1", "smiles": "[Na+].O=C1N=C(NC(=O)N1)NC2=CC=CC(=C2)S(=O)(=O)[O-]"}, {"compound_id": 3251907, "pref_name": "TP_7038", "inchikey": "ARIHCRZMUMZYOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F6O3/c16-14(17,18)13(15(19,20)21,8-1-4-10(22)5-2-8)9-3-6-11(23)12(24)7-9/h1-7,22-24H", "smiles": "Oc1ccc(cc1)C(c1ccc(O)c(O)c1)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3224333, "pref_name": "2-ETHYLANILINE", "inchikey": "MLPVBIWIRCKMJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3", "smiles": "CCc1ccccc1N"}, {"compound_id": 3431968, "pref_name": "SID17415432 ", "inchikey": "VTMBHZWFGHDKAI-ZRDIBKRKSA-N", "inchi": "InChI=1S/C19H20O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-14H,1-3H3/b12-10+", "smiles": "CC(C)c1ccc(C)cc1OC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3196725, "pref_name": "M-2", "inchikey": "BIIFPBLHBAQCTJ-MCLNPTNPSA-N", "inchi": "InChI=1S/C24H34O5/c1-14(25)24(29-15(2)26)11-8-19-17-13-23(5,28)20-12-16(27)6-9-21(20,3)18(17)7-10-22(19,24)4/h12,17-19,28H,6-11,13H2,1-5H3/t17-,18+,19+,21-,22+,23-,24+/m1/s1", "smiles": "CC(=O)[C@]1(CC[C@H]2[C@@H]3C[C@](C)(C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O)OC(=O)C"}, {"compound_id": 3455091, "pref_name": "METHYL 4-((1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZOATE", "inchikey": "QUQSEFPMHWPIRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O3/c1-19-15-6-4-3-5-14(15)18-16(19)11-22-13-9-7-12(8-10-13)17(20)21-2/h3-10H,11H2,1-2H3", "smiles": "COC(=O)c1ccc(OCc2nc3ccccc3n2C)cc1"}, {"compound_id": 3209121, "pref_name": "MESYLACETONITRILE", "inchikey": "FOTRKCAZUSJCQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3", "smiles": "CS(=O)(=O)CC#N"}, {"compound_id": 3432692, "pref_name": "N-BENZYLIDINE-[2-(2-METHYL)-3-(2-METHYLPHENYL)-4(3H)-QUINAZOLIN-8-YLOXY)]ACETOHYDRAZIDE", "inchikey": "JMOJQKUWCAJDDR-YSMPRRRNSA-N", "inchi": 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"2-(2-AMINOETHOXY)-6-[2-(DIMETHYLAMINO)ETHOXY]-N-(2-METHOXYETHYL)PYRIMIDIN-4-AMINE", "inchikey": "MEZMRDXFRRZJLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25N5O3/c1-18(2)6-9-20-12-10-11(15-5-8-19-3)16-13(17-12)21-7-4-14/h10H,4-9,14H2,1-3H3,(H,15,16,17)", "smiles": "CN(C)CCOC1=NC(=NC(=C1)NCCOC)OCCN"}, {"compound_id": 3206399, "pref_name": "2-KETO-4-METHYLTHIOBUTYRIC ACID", "inchikey": "SXFSQZDSUWACKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)", "smiles": "CSCCC(=O)C(=O)O"}, {"compound_id": 3201994, "pref_name": "CYCLOCHLOROTINE", "inchikey": "PMBVHCCVEPYDSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)", "smiles": "CCC1N=C(O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N=C(O)CC(N=C(O)C(CO)N=C1O)C1=CC=CC=C1"}, {"compound_id": 3194233, "pref_name": "O-PHENYLBENZOIC ACID", "inchikey": 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"CCN1CCN(CCCCCOC(=O)C(C)(c2ccccc2)c3ccccc3)CC1"}, {"compound_id": 3228228, "pref_name": "2-AMINO-5-[(3-AMINOBENZOYL)AMINO]BENZENESULPHONIC ACID", "inchikey": "MGDIZTOOMTZXQA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13N3O4S/c14-9-3-1-2-8(6-9)13(17)16-10-4-5-11(15)12(7-10)21(18,19)20/h1-7H,14-15H2,(H,16,17)(H,18,19,20)", "smiles": "O=C(NC1=CC=C(N)C(=C1)S(=O)(=O)O)C=2C=CC=C(N)C2"}, {"compound_id": 2320604, "pref_name": "DIBENZEPIN", "inchikey": "QPGGEKPRGVJKQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3", "smiles": "CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21"}, {"compound_id": 3251640, "pref_name": "2-BUTYL-1-METHYLNAPHTHALENE", "inchikey": "UZMCNIVKGBWRPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-3-4-7-13-10-11-14-8-5-6-9-15(14)12(13)2/h5-6,8-11H,3-4,7H2,1-2H3", "smiles": "CCCCc1c(C)c2c(cccc2)cc1"}, {"compound_id": 3204057, "pref_name": "[3-(1H-BENZOIMIDAZOL-2-YL)-PROPYL]-METHYL-AMINE", "inchikey": "VMZCBGQDEWCDBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3/c1-12-8-4-7-11-13-9-5-2-3-6-10(9)14-11/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14)", "smiles": "CNCCCc1nc2ccccc2[nH]1"}, {"compound_id": 3122981, "pref_name": "ANISODINE HYDROBROMIDE", "inchikey": "JEJREKXHLFEVHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3", "smiles": "CN1C2CC(OC(=O)C(O)(CO)c3ccccc3)CC1C1OC12"}, {"compound_id": 3259556, "pref_name": "ETHYL ISO-AMYL KETONE", "inchikey": "CCCIYAQYQZQDIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-4-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3", "smiles": "CCC(=O)CCC(C)C"}, {"compound_id": 3228901, "pref_name": "2-[(2E)-2-(NITROMETHYLENE)HYDRAZINO]NAPHTHALENE", "inchikey": "YYXCMCDLDSISNV-XYOKQWHBSA-N", "inchi": "InChI=1S/C11H9N3O2/c15-14(16)8-12-13-11-6-5-9-3-1-2-4-10(9)7-11/h1-8,13H/b12-8+", "smiles": "[O-][N+](=O)C=NNC1=CC2=C(C=CC=C2)C=C1"}, {"compound_id": 3254176, "pref_name": "METHYL INDOL-3-YLACETATE", "inchikey": "KTHADMDGDNYQRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3", "smiles": "COC(=O)CC1=CNC2=CC=CC=C21"}, {"compound_id": 3218633, "pref_name": "7,9-DIHYDRO-1,9-DIMETHYL-1H-PURINE-2,6,8(3H)-TRIONE", "inchikey": "UARKDOLETOEBCU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14)", "smiles": "O=C1NC=2C(=O)N(C(=O)NC2N1C)C"}, {"compound_id": 3230669, "pref_name": "2-PROPENOIC ACID, PENTYL ESTER", "inchikey": "ULDDEWDFUNBUCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-5-6-7-10-8(9)4-2/h4H,2-3,5-7H2,1H3", "smiles": "CCCCCOC(=O)C=C"}, {"compound_id": 3201247, "pref_name": "NECOPIDEM", "inchikey": "YRMLUAGKHYADKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N3O/c1-6-18-8-10-19(11-9-18)23-20(15-25(5)22(27)13-16(2)3)26-14-17(4)7-12-21(26)24-23/h7-12,14,16H,6,13,15H2,1-5H3", "smiles": "CCc1ccc(cc1)c2nc3ccc(C)cn3c2CN(C)C(=O)CC(C)C"}, {"compound_id": 3254518, "pref_name": "4-METHYL-2-PENTANOL", "inchikey": "WVYWICLMDOOCFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3", "smiles": "CC(C)CC(C)O"}, {"compound_id": 3262473, "pref_name": "N-[5-(DIETHYLAMINO)-2-[(4-NITROPHENYL)AZO]PHENYL]BUTYRAMIDE", "inchikey": "UDMUBTJAUGITJH-UHFFFAOYSA-N", "inchi": "InChI=1/C20H25N5O3/c1-4-7-20(26)21-19-14-17(24(5-2)6-3)12-13-18(19)23-22-15-8-10-16(11-9-15)25(27)28/h8-14H,4-7H2,1-3H3,(H,21,26)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=CC=C(C=C2)[N+](=O)[O-])N(CC)CC)CCC"}, {"compound_id": 3453897, "pref_name": "3-((2-(PYRIDIN-3-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)METHYL)PYRIDINE", "inchikey": "HIKZOIMYXUQBPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4/c1-3-12(9-15-5-1)11-18-8-7-17-14(18)13-4-2-6-16-10-13/h1-6,9-10H,7-8,11H2", "smiles": "C(N1CCN=C1c2cccnc2)c3cccnc3"}, {"compound_id": 3426984, "pref_name": "2-BENZYLOXY-1,11-DIHYDROXY-9-(2-HYDROXYETHOXY)-10,14,17,17-TETRAMETHYL-4,12-DI(METHYLCARBONYLOXY)-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-15-YL 3-BENZYLAMINO-2-HYDROXY-3-PHENYLPROPANOATE ", "inchikey": "JWCFCGVABPUBNY-QHMSQREUSA-N", "inchi": "InChI=1S/C49H57NO15/c1-27-33(63-45(58)38(54)37(30-16-10-7-11-17-30)50-43(56)31-18-12-8-13-19-31)25-49(59)42(64-44(57)32-20-14-9-15-21-32)40-47(6,41(55)39(62-28(2)52)36(27)46(49,4)5)34(60-23-22-51)24-35-48(40,26-61-35)65-29(3)53/h7-21,33-35,37-42,51,54-55,59H,22-26H2,1-6H3,(H,50,56)/t33-,34-,35+,37-,38+,39+,40-,41-,42-,47+,48-,49+/m0/s1", "smiles": "CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OCCO"}, {"compound_id": 3452577, "pref_name": "N-(2-METHOXYPHENYL)-6-METHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "IUUOUPCSFYIKDF-UHFFFAOYSA-N", "inchi": 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"(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL 4-FLUOROBENZOATE", "inchikey": "KYGLHGNJIFUGSE-WFGNMGLSSA-N", "inchi": "InChI=1S/C41H53FO9/c1-7-23(2)36-26(5)17-18-40(51-36)21-32-20-31(50-40)16-11-25(4)35(49-38(44)28-12-14-30(42)15-13-28)24(3)9-8-10-29-22-47-37-34(43)27(6)19-33(39(45)48-32)41(29,37)46/h8-15,19,23-24,26,31-37,43,46H,7,16-18,20-22H2,1-6H3/b9-8+,25-11+,29-10+/t23?,24-,26-,31+,32-,33-,34+,35-,36+,37+,40+,41+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)c4ccc(F)cc4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3230701, "pref_name": "3-[(6-AMINO-3,3,5-TRIMETHYLHEXYL)AMINO]PROPIONONITRILE", "inchikey": "CXXHKLBKHPAMQM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25N3/c1-11(10-14)9-12(2,3)5-8-15-7-4-6-13/h11,15H,4-5,7-10,14H2,1-3H3", "smiles": "N#CCCNCCC(C)(C)CC(C)CN"}, {"compound_id": 3437326, "pref_name": "2-((3-(4-(2-HYDROXY-3-METHOXY-5-((4-METHOXYPHENYL)DIAZENYL)BENZYLIDENEAMINO)PHENOXY)PHENYLIMINO)METHYL)-6-METHOXY-4-((4-METHOXYPHENYL)DIAZENYL)PHENOL", "inchikey": "AYSAOWGDUASNOQ-YKPSVTIPSA-N", "inchi": "InChI=1S/C42H36N6O7/c1-51-35-14-10-30(11-15-35)45-47-33-20-27(41(49)39(23-33)53-3)25-43-29-8-18-37(19-9-29)55-38-7-5-6-32(22-38)44-26-28-21-34(24-40(54-4)42(28)50)48-46-31-12-16-36(52-2)17-13-31/h5-26,49-50H,1-4H3/b43-25+,44-26+,47-45+,48-46+", "smiles": "COc1ccc(cc1)N=Nc2cc(OC)c(O)c(\\C=N\\c3ccc(Oc4cccc(c4)\\N=C\\c5cc(cc(OC)c5O)N=Nc6ccc(OC)cc6)cc3)c2"}, {"compound_id": 3235605, "pref_name": "CI 45425", "inchikey": "DSVUBXQDJGJGIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10I2O5.2Na/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20;;/h1-8,23-24H;;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]c1ccc2c(Oc3c(I)c([O-])ccc3C24OC(=O)c5ccccc45)c1I"}, {"compound_id": 3227362, "pref_name": "1-PROPYL-4-PIPERIDONE", "inchikey": "YGDZKYYCJUNORF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO/c1-2-5-9-6-3-8(10)4-7-9/h2-7H2,1H3", "smiles": "CCC[NH+]1CCC(=O)CC1"}, {"compound_id": 3231018, "pref_name": "1,2-DICYCLOHEXYLETHANE", "inchikey": "IBLVSWYGUFGDMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h13-14H,1-12H2", "smiles": "C(CC1CCCCC1)C1CCCCC1"}, {"compound_id": 2319363, "pref_name": "FASITIBANT", "inchikey": "FQVSDHOWSLEEKJ-LJAQVGFWSA-N", "inchi": "InChI=1S/C36H49Cl2N6O6S/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3/q+1/t29-/m0/s1", "smiles": "Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1"}, {"compound_id": 3445037, "pref_name": "5-((BENZYL(3-CHLOROPHENYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "AFNLNWQBAJKVAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClNO2/c1-25-21-11-10-17(12-20(21)24)15-23(14-16-6-3-2-4-7-16)19-9-5-8-18(22)13-19/h2-13,24H,14-15H2,1H3", "smiles": "COc1ccc(CN(Cc2ccccc2)c3cccc(Cl)c3)cc1O"}, {"compound_id": 3242743, "pref_name": "2,3-DIFLUOROBENZALDEHYDE", "inchikey": "WDBAXYQUOZDFOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-4H", "smiles": "Fc1cccc(C=O)c1F"}, {"compound_id": 3230834, "pref_name": "6-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID", "inchikey": "BKPSJOSKWKTWAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)", "smiles": "OC(=O)c1cc2c([nH]1)cc(Cl)cc2"}, {"compound_id": 3449946, "pref_name": "ETHYL 4-((2,2-DIMETHYL-6-PROPOXY-2H-CHROMEN-7-YL)METHOXY)BENZOATE", "inchikey": "CQWOFQYEDVJPBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28O5/c1-5-13-27-21-14-18-11-12-24(3,4)29-22(18)15-19(21)16-28-20-9-7-17(8-10-20)23(25)26-6-2/h7-12,14-15H,5-6,13,16H2,1-4H3", "smiles": "CCCOc1cc2C=CC(C)(C)Oc2cc1COc3ccc(cc3)C(=O)OCC"}, {"compound_id": 3245566, "pref_name": "P-NITROSTILBENE", "inchikey": "ZISCOWXWCHUSMH-VOTSOKGWSA-N", "inchi": "InChI=1/C14H11NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H", "smiles": "O=[N+]([O-])C1=CC=C(C=CC=2C=CC=CC2)C=C1"}, {"compound_id": 3218403, "pref_name": "ACETAMIDE, N-[5-[[2-(2,5-DIOXO-1-PYRROLIDINYL)ETHYL]ETHYLAMINO]-2-[(4-NITROPHENYL)AZO]PHENYL]-", "inchikey": "CZHGDRKVHVTOQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N6O5/c1-3-26(12-13-27-21(30)10-11-22(27)31)18-8-9-19(20(14-18)23-15(2)29)25-24-16-4-6-17(7-5-16)28(32)33/h4-9,14H,3,10-13H2,1-2H3,(H,23,29)", "smiles": "CCN(CCN1C(=O)CCC1=O)c1cc(NC(=O)C)c(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3429811, "pref_name": "3-PHENYLINDOLE", "inchikey": "XZNGTBLWFCRXKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N/c1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14/h1-10,15H", "smiles": "c1ccc(cc1)c2c[nH]c3ccccc23"}, {"compound_id": 3429995, "pref_name": "1-(4-METHYLTHIAZOL-2-YL)-3-PHENETHYLTHIOUREA ", "inchikey": "ZIPXZWMTOPUETF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3S2/c1-10-9-18-13(15-10)16-12(17)14-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17)", "smiles": "Cc1csc(NC(=S)NCCc2ccccc2)n1"}, {"compound_id": 3221428, "pref_name": "2,2',3,4,4',6,6'-HEPTABROMOBIPHENYL", "inchikey": "LQOCPXSKJXFVAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(17)11(18)12(10)19/h1-3H", "smiles": "BrC1=CC(Br)=C(C(Br)=C1)C1=C(Br)C=C(Br)C(Br)=C1Br"}, {"compound_id": 3220810, "pref_name": "2-METHOXY-3-METHYLPHENOL", "inchikey": "SHESIBIEPSTHMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-6-4-3-5-7(9)8(6)10-2/h3-5,9H,1-2H3", "smiles": "COc1c(O)cccc1C"}, {"compound_id": 3455865, "pref_name": "(E)-2-(2-((6-ISOPROPOXY-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "OVJBDYGSOUYUSC-YZSQISJMSA-N", "inchi": "InChI=1S/C20H22F3N3O4/c1-12(2)30-19-15(20(21,22)23)9-10-16(25-19)29-11-13-7-5-6-8-14(13)17(26-28-4)18(27)24-3/h5-10,12H,11H2,1-4H3,(H,24,27)/b26-17+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(c(OC(C)C)n2)C(F)(F)F"}, {"compound_id": 3251139, "pref_name": "2-BROMO-4-TRIFLUOROMETHYLANILINE", "inchikey": "QKRJIXSZTKOFTD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5BrF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2", "smiles": "FC(F)(F)C1=CC=C(N)C(Br)=C1"}, {"compound_id": 3234571, "pref_name": "METHYL 2,2-DIMETHYLOCTANOATE", "inchikey": "BAKOMPNQDRRCQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-5-6-7-8-9-11(2,3)10(12)13-4/h5-9H2,1-4H3", "smiles": "CCCCCCC(C)(C)C(=O)OC"}, {"compound_id": 3218724, "pref_name": "1-BENZYL-3,5,7-TRIAZA-1-AZONIATRICYCLO[3.3.1.13,7]DECANE", "inchikey": "ZEBQXLTZNFGHKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N4/c1-2-4-13(5-3-1)6-17-10-14-7-15(11-17)9-16(8-14)12-17/h1-5H,6-12H2/q+1", "smiles": "C(c1ccccc1)[N+]12CN3CN(CN(C3)C1)C2"}, {"compound_id": 3200701, "pref_name": "1H-IMIDAZOLE, 4-METHYL-2-UNDECYL-", "inchikey": "JQEVCCUJHLRAEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28N2/c1-3-4-5-6-7-8-9-10-11-12-15-16-13-14(2)17-15/h13H,3-12H2,1-2H3,(H,16,17)", "smiles": "CCCCCCCCCCCc1ncc(C)[nH]1"}, {"compound_id": 3426603, "pref_name": "BENZOQUINONE", "inchikey": "AZQWKYJCGOJGHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H", "smiles": "O=C1C=CC(=O)C=C1"}, {"compound_id": 3222945, "pref_name": "2,4,5-TRICHLOROPHENYL N-[N-[(1,1-DIMETHYLETHOXY)CARBONYL]-L-ALANYL]GLYCINATE", "inchikey": "QTPKBIWTFSCUID-QMMMGPOBSA-N", "inchi": "InChI=1/C16H19Cl3N2O5/c1-8(21-15(24)26-16(2,3)4)14(23)20-7-13(22)25-12-6-10(18)9(17)5-11(12)19/h5-6,8H,7H2,1-4H3,(H,20,23)(H,21,24)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)NCC(=O)OC1=CC(Cl)=C(Cl)C=C1Cl)C"}, {"compound_id": 3222721, "pref_name": "BENZOIC ACID, 4-IODO-, METHYL ESTER", "inchikey": "DYUWQWMXZHDZOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7IO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3", "smiles": "COC(=O)c1ccc(I)cc1"}, {"compound_id": 2321615, "pref_name": "CM-4307", "inchikey": "MLDQJTXFUGDVEO-FIBGUPNXSA-N", "inchi": "InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)/i1D3", "smiles": "[2H]C([2H])([2H])NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1"}, {"compound_id": 3208244, "pref_name": "BENZENE, 1-(DIBROMOMETHYL)-4-NITRO-", "inchikey": "MKHFRSNFHCJQIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Br2NO2/c8-7(9)5-1-3-6(4-2-5)10(11)12/h1-4,7H", "smiles": "[O-][N+](=O)c1ccc(cc1)C(Br)Br"}, {"compound_id": 3201361, "pref_name": "HC YELLOW NO. 12", "inchikey": "LGGKGPQFSCBUOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN2O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4H2", "smiles": "OCCNc1ccc(Cl)cc1[N+]([O-])=O"}, {"compound_id": 3203662, "pref_name": "N-(2,6-DICHLORO-3-METHYLPHENYL)-5,7-DIHYDROXY[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "UFJZQZLNNOBIEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2N5O4S/c1-5-2-3-6(13)10(9(5)14)18-24(22,23)12-16-11-15-7(20)4-8(21)19(11)17-12/h2-4,18,21H,1H3,(H,15,16,17,20)", "smiles": "Clc3c(C)ccc(Cl)c3NS(=O)(=O)c1nc2nc(O)cc(O)n2n1"}, {"compound_id": 3443013, "pref_name": "METHYL 4'-((1,2'-DIMETHYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)METHYL)BIPHENYL-4-CARBOXYLATE", "inchikey": "CXBBAULOELQRLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H26N4O2/c1-20-32-27-17-16-25(30-33-26-6-4-5-7-28(26)34(30)2)18-29(27)35(20)19-21-8-10-22(11-9-21)23-12-14-24(15-13-23)31(36)37-3/h4-18H,19H2,1-3H3", "smiles": "COC(=O)c1ccc(cc1)c2ccc(Cn3c(C)nc4ccc(cc34)c5nc6ccccc6n5C)cc2"}, {"compound_id": 3217813, "pref_name": "BENZENE, [(2-PROPENYLOXY)METHYL]-", "inchikey": "HUGHWHMUUQNACD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-2-8-11-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2", "smiles": "C=CCOCc1ccccc1"}, {"compound_id": 3437340, "pref_name": "3-METHYL-7-METHOXY-2-(4'-CHLOROPHENYL)BENZOPYRON-4-ONE", "inchikey": "WENCBQJDIQPHRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClO3/c1-10-16(19)14-8-7-13(20-2)9-15(14)21-17(10)11-3-5-12(18)6-4-11/h3-9H,1-2H3", "smiles": "COc1ccc2C(=O)C(=C(Oc2c1)c3ccc(Cl)cc3)C"}, {"compound_id": 3252865, "pref_name": "C.I. BASIC YELLOW 11", "inchikey": "QAMCXJOYXRSXDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O2.ClH/c1-21(2)16-8-6-7-9-18(16)23(3)20(21)12-13-22-17-11-10-15(24-4)14-19(17)25-5;/h6-14H,1-5H3;1H", "smiles": "[Cl-].COc1ccc([NH+]=CC=C2N(C)c3ccccc3C2(C)C)c(OC)c1"}, {"compound_id": 3458641, "pref_name": "(2E)-3-(5-ETHYLFURAN-2-YL)-1-(THIOPHEN-3-YL)PROP-2-EN-1-ONE", "inchikey": "SCSVBWGGUBEXOY-AATRIKPKSA-N", "inchi": "InChI=1S/C13H12O2S/c1-2-11-3-4-12(15-11)5-6-13(14)10-7-8-16-9-10/h3-9H,2H2,1H3/b6-5+", "smiles": "CCc1oc(\\C=C\\C(=O)c2ccsc2)cc1"}, {"compound_id": 3228194, "pref_name": "OXIRANEOCTANOIC ACID, 3-OCTYL-, 2-PROPENYL ESTER", "inchikey": "KHPNSFFGLLOSHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H38O3/c1-3-5-6-7-9-12-15-19-20(24-19)16-13-10-8-11-14-17-21(22)23-18-4-2/h4,19-20H,2-3,5-18H2,1H3", "smiles": "CCCCCCCCC1OC1CCCCCCCC(=O)OCC=C"}, {"compound_id": 3200317, "pref_name": "N-PROPYLAJMALINE", "inchikey": "PCYCMNAACHXSJR-PFABAOLTSA-N", "inchi": "InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/t13-,14?,17-,18-,19?,20-,21+,22+,23?/m0/s1", "smiles": "CCC[N+]12C3CC45C(O)C3C(CC1C4N(C)c1ccccc51)C(CC)C2O"}, {"compound_id": 3232007, "pref_name": "PHENOL, 2,4-DICHLORO-3-METHYL-6-NITRO-", "inchikey": "VMBRJHMTAZXHES-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO3/c1-3-4(8)2-5(10(12)13)7(11)6(3)9/h2,11H,1H3", "smiles": "Cc1c(Cl)cc(c(O)c1Cl)N(=O)=O"}, {"compound_id": 2133501, "pref_name": "MONTELUKAST", "inchikey": "UCHDWCPVSPXUMX-TZIWLTJVSA-N", "inchi": "InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1", "smiles": "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1"}, {"compound_id": 3249071, "pref_name": "CARBONOCYANIDIC ACID, ETHYL ESTER", "inchikey": "MSMGXWFHBSCQFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO2/c1-2-7-4(6)3-5/h2H2,1H3", "smiles": "CCOC(=O)C#N"}, {"compound_id": 3255144, "pref_name": "1-IODO-1H,1H,2H,2H-PERFLUOROHEPTANE", "inchikey": "KEHJVWWDDAAVHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F11I/c8-3(9,1-2-19)4(10,11)5(12,13)6(14,15)7(16,17)18/h1-2H2", "smiles": "C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3432999, "pref_name": "TYLOPHORINE SUCCINIC ACID SALT", "inchikey": "UKQSDEAXTMPNLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO4.C4H6O4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;5-3(6)1-2-4(7)8/h9-12,14H,5-8,13H2,1-4H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(=O)CCC(=O)O"}, {"compound_id": 3228991, "pref_name": "2-[{2-[2-(DIMETHYLAMINO)ETHOXY]ETHYL}(METHYL)AMINO]ETHANOL", "inchikey": "NCUPDIHWMQEDPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22N2O2/c1-10(2)5-8-13-9-6-11(3)4-7-12/h12H,4-9H2,1-3H3", "smiles": "OCCN(C)CCOCCN(C)C"}, {"compound_id": 3222628, "pref_name": "DISODIUM GLYCYRRHIZINATE", "inchikey": "BLKGRRRHOTWIRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H64O15.2Na/c1-38(2)24-8-11-43(7)33(22(44)17-20-21-18-40(4,37(54)55)13-12-39(21,3)14-15-42(20,43)6)41(24,5)10-9-25(38)57-36-32(30(49)29(48)31(58-36)35(52)53)56-23-16-19(34(50)51)26(45)28(47)27(23)46;;/h17,19,21,23-33,36,45-49H,8-16,18H2,1-7H3,(H,50,51)(H,52,53)(H,54,55);;/t19-,21-,23+,24-,25-,26+,27-,28-,29-,30-,31-,32+,33+,36-,39+,40-,41-,42+,43+;;/m0../s1", "smiles": "[Na].[Na].CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7C[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(O)=O"}, {"compound_id": 3217043, "pref_name": "N-OCTADECYLANILINE", "inchikey": "UEKWTIYPDJLSKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H43N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25-24-21-18-17-19-22-24/h17-19,21-22,25H,2-16,20,23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCNc1ccccc1"}, {"compound_id": 3445238, "pref_name": "1-(3-(TRIFLUOROMETHYL)PHENOXY)-3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PIPERIDIN-1-YL)PROPAN-2-OL", "inchikey": "SWGYXUFAZCXZPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23F6NO3/c23-21(24,25)15-4-6-18(7-5-15)32-19-8-10-29(11-9-19)13-17(30)14-31-20-3-1-2-16(12-20)22(26,27)28/h1-7,12,17,19,30H,8-11,13-14H2", "smiles": "OC(COc1cccc(c1)C(F)(F)F)CN2CCC(CC2)Oc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3256143, "pref_name": "N-VINYLOXYCARBONYL-L-ALANINE", "inchikey": "TZJSRVJKJPOOQV-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H9NO4/c1-3-11-6(10)7-4(2)5(8)9/h3-4H,1H2,2H3,(H,7,10)(H,8,9)/t4-/m0/s1", "smiles": "C[C@H](NC(=O)OC=C)C(=O)O"}, {"compound_id": 3235938, "pref_name": "BUMETRIZOLE", "inchikey": "OCWYEMOEOGEQAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3", "smiles": "Cc1cc(c(O)c(c1)C(C)(C)C)-n1nc2ccc(Cl)cc2n1"}, {"compound_id": 3433384, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL 2,6-DICHLORO-5-FLUOROPYRIDINE-3-CARBOXYLATE", "inchikey": "LOYOIGJCEMPXII-FVHKRZHNSA-N", "inchi": "InChI=1S/C40H50Cl2FNO9/c1-7-20(2)33-23(5)13-14-39(53-33)18-27-16-26(52-39)12-11-22(4)32(51-37(46)28-17-30(43)36(42)44-35(28)41)21(3)9-8-10-25-19-49-34-31(45)24(6)15-29(38(47)50-27)40(25,34)48/h8-11,15,17,20-21,23,26-27,29,31-34,45,48H,7,12-14,16,18-19H2,1-6H3/b9-8+,22-11+,25-10+/t20?,21-,23-,26+,27-,29-,31+,32-,33+,34+,39+,40+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)c4cc(F)c(Cl)nc4Cl)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3429595, "pref_name": "PERINAPHTHENONE", "inchikey": "WWBGWPHHLRSTFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H", "smiles": "O=C1C=Cc2cccc3cccc1c23"}, {"compound_id": 3204534, "pref_name": "SODIUM 6-AMINO-3-[[5-ANILINOSULPHONYL-2-METHYLPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "JWRQANJBOWNUCE-UHFFFAOYSA-M", "inchi": "InChI=1/C23H20N4O6S2.Na/c1-14-7-10-18(34(29,30)27-17-5-3-2-4-6-17)13-20(14)25-26-22-21(35(31,32)33)11-15-8-9-16(24)12-19(15)23(22)28;/h2-13,27-28H,24H2,1H3,(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC2=CC=C(N)C=C2C(O)=C1N=NC3=CC(=CC=C3C)S(=O)(=O)NC=4C=CC=CC4"}, {"compound_id": 3448346, "pref_name": "(5AS,9AS)-2-MESITYLOCTAHYDRO-1H-PYRAZOLO[1,2-B]PHTHALAZINE-1,3(2H)-DIONE", "inchikey": "MPGMKMFNGKMGDH-HZPDHXFCSA-N", "inchi": "InChI=1S/C20H26N2O2/c1-12-8-13(2)17(14(3)9-12)18-19(23)21-10-15-6-4-5-7-16(15)11-22(21)20(18)24/h8-9,15-16,18H,4-7,10-11H2,1-3H3/t15-,16-/m1/s1", "smiles": "Cc1cc(C)c(C2C(=O)N3C[C@H]4CCCC[C@@H]4CN3C2=O)c(C)c1"}, {"compound_id": 3246923, "pref_name": "1,4,6-TRIMETHYLNAPHTHALENE", "inchikey": "VGKRZAKNKJAKDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-9-4-7-12-10(2)5-6-11(3)13(12)8-9/h4-8H,1-3H3", "smiles": "Cc1cc2c(C)ccc(C)c2cc1"}, {"compound_id": 3449108, "pref_name": "4-HYDROXY TREMETONE", "inchikey": "NGFZSKZFASBMBR-GFCCVEGCSA-N", "inchi": "InChI=1S/C13H14O3/c1-7(2)12-6-10-11(16-12)5-4-9(8(3)14)13(10)15/h4-5,12,15H,1,6H2,2-3H3/t12-/m1/s1", "smiles": "CC(=C)[C@H]1Cc2c(O)c(ccc2O1)C(=O)C"}, {"compound_id": 3426635, "pref_name": "[2-({16-METHOXY-4,12-DIAZAPENTACYCLO[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]HENICOSA-1(21),2(11),3,5,7,9,13,15,17,19-DECAEN-3-YL}AMINO)ETHYL]DIMETHYLAMINE ", "inchikey": "GOCZKPDHVLYWBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N4O/c1-28(2)13-12-25-24-21-18-11-9-15-8-10-16(29-3)14-19(15)22(18)27-23(21)17-6-4-5-7-20(17)26-24/h4-11,14,27H,12-13H2,1-3H3,(H,25,26)", "smiles": "COc1ccc2ccc3c([nH]c4c5ccccc5nc(NCCN(C)C)c34)c2c1"}, {"compound_id": 3428567, "pref_name": "6-METHYLFLAVONE", "inchikey": "NOQJBXPAMJLUSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3", "smiles": "Cc1ccc2OC(=CC(=O)c2c1)c3ccccc3"}, {"compound_id": 3460077, "pref_name": "2-AMINO-7,7-BIS(4-BROMOBUTYL)-1'-METHYL-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-3-CARBONITRILE", "inchikey": "IGZCFKDLRLRBIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29Br2N3O3/c1-31-19-9-3-2-8-17(19)26(24(31)33)18(16-29)23(30)34-21-15-25(10-4-6-12-27,11-5-7-13-28)14-20(32)22(21)26/h2-3,8-9H,4-7,10-15,30H2,1H3", "smiles": "CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CC(CCCCBr)(CCCCBr)C3)C#N)c4ccccc14"}, {"compound_id": 3197417, "pref_name": "ETHYL 3-METHOXY-2-BUTENOATE", "inchikey": "LAPXQIPANPGXCP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O3/c1-4-10-7(8)5-6(2)9-3/h5H,4H2,1-3H3", "smiles": "O=C(OCC)C=C(OC)C"}, {"compound_id": 3216886, "pref_name": "2,6-DIMETHYLOL PHENOL", "inchikey": "DECTVMOFPJKFOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c9-4-6-2-1-3-7(5-10)8(6)11/h1-3,9-11H,4-5H2", "smiles": "OCc1cccc(CO)c1O"}, {"compound_id": 3433579, "pref_name": "POTASSIUM CYANIDE", "inchikey": "NNFCIKHAZHQZJG-UHFFFAOYSA-N", "inchi": "InChI=1S/CN.K/c1-2;/q-1;+1", "smiles": "[K+].[C-]#N"}, {"compound_id": 3236152, "pref_name": "2-MERCAPTOETHYL NONANOATE", "inchikey": "JDUBWWBPEXAGDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2S/c1-2-3-4-5-6-7-8-11(12)13-9-10-14/h14H,2-10H2,1H3", "smiles": "CCCCCCCCC(=O)OCCS"}, {"compound_id": 3231192, "pref_name": "N,N'-CARBONYLBIS(ACETAMIDE)", "inchikey": "UJQLDFMZDSDZEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O3/c1-3(8)6-5(10)7-4(2)9/h1-2H3,(H2,6,7,8,9,10)", "smiles": "CC(=O)NC(=O)NC(=O)C"}, {"compound_id": 3445215, "pref_name": "N'-(2-CHLORO-6-METHYLQUINOLIN-3-YL)METHYLIDENE-4-HYDROXY-2H-1,2-BENZOTHIAZINE-3-CARBOHYDRAZIDE1,1-DIOXIDE", "inchikey": "QRWVBGJOQIYICE-LSHDLFTRSA-N", "inchi": "InChI=1S/C20H15ClN4O4S/c1-11-6-7-15-12(8-11)9-13(19(21)23-15)10-22-24-20(27)17-18(26)14-4-2-3-5-16(14)30(28,29)25-17/h2-10,25-26H,1H3,(H,24,27)/b22-10+", "smiles": "Cc1ccc2nc(Cl)c(\\C=N\\NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2c1"}, {"compound_id": 3427526, "pref_name": "SID499264 ", "inchikey": "XJXIXACLJGGNEX-SREVYHEPSA-N", "inchi": "InChI=1S/C20H24O4/c1-5-12-24-17-10-8-15(9-11-17)6-7-16-13-18(21-2)20(23-4)19(14-16)22-3/h6-11,13-14H,5,12H2,1-4H3/b7-6-", "smiles": "CCCOc1ccc(\\C=C/c2cc(OC)c(OC)c(OC)c2)cc1"}, {"compound_id": 2318622, "pref_name": "1-(3,4-DICHLOROPHENYL)-6-(METHOXYMETHYL)-3-AZABICYCLO[4.1.0]HEPTANE (ENANTIOMERIC MIX)", "inchikey": "ICXJGCSEMJXNQF-ZIAGYGMSSA-N", "inchi": "InChI=1S/C14H17Cl2NO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-9H2,1H3/t13-,14-/m1/s1", "smiles": "COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2"}, {"compound_id": 3427852, "pref_name": "2-((1S,2S)-2-PHENYLCYCLOPROPYL)-4,5-DIHYDRO-1H-IMIDAZOL-3-IUM ", "inchikey": "FVWFMHXOBWAETG-MNOVXSKESA-N", "inchi": "InChI=1S/C12H14N2/c1-2-4-9(5-3-1)10-8-11(10)12-13-6-7-14-12/h1-5,10-11H,6-8H2,(H,13,14)/t10-,11+/m1/s1", "smiles": "C1CN=C(N1)[C@H]2C[C@@H]2c3ccccc3"}, {"compound_id": 3447245, "pref_name": "(2AR,5AS,6AS,6BR,10AR,11R,12AS,12BS)-3-(4,5-DIMETHYL-6-OXO-3,6-DIHYDRO-2H-PYRAN-2-YL)-2A,5A,10A,11-TETRAHYDROXY-6B-METHYL-2,2A,3,4,5A,6,6A,6B,10,10A,11,12,12A,12B-TETRADECAHYDRO-1H-CYCLOPENTA[DE]NAPHTHO[2,1-G]CHROMEN-7(2A1H)-ONE", "inchikey": "PWOQZALPCPJOIQ-XVCCPYNMSA-N", "inchi": "InChI=1S/C27H36O8/c1-13-9-19(35-23(30)14(13)2)18-12-34-27(33)11-17-16(15-6-8-25(18,31)22(15)27)10-21(29)26(32)7-4-5-20(28)24(17,26)3/h4-5,15-19,21-22,29,31-33H,6-12H2,1-3H3/t15-,16-,17-,18?,19?,21+,22?,24-,25+,26-,27-/m0/s1", "smiles": "CC1=C(C)C(=O)OC(C1)C2CO[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]6CC[C@]2(O)C36"}, {"compound_id": 3250656, "pref_name": "N-METHYL-2-NITRO-4-(TRIFLUOROMETHYL)ANILINE", "inchikey": "WNTLWKOCTHOISL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7F3N2O2/c1-12-6-3-2-5(8(9,10)11)4-7(6)13(14)15/h2-4,12H,1H3", "smiles": "O=[N+]([O-])C1=CC(=CC=C1NC)C(F)(F)F"}, {"compound_id": 3435936, "pref_name": "N,N'-(PROPANE-1,3-DIYL)BIS(4-METHOXYBENZENESULFONAMIDE)", "inchikey": "CMYHGJFXYZROFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O6S2/c1-24-14-4-8-16(9-5-14)26(20,21)18-12-3-13-19-27(22,23)17-10-6-15(25-2)7-11-17/h4-11,18-19H,3,12-13H2,1-2H3", "smiles": "COc1ccc(cc1)S(=O)(=O)NCCCNS(=O)(=O)c2ccc(OC)cc2"}, {"compound_id": 3207327, "pref_name": "2,3-DIHYDRO-5-IMINO-5H-1,4-DITHIINO[2,3-C]PYRROL-7-AMINE", "inchikey": "XTFKKPTYHWLGMD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7N3S2/c7-5-3-4(6(8)9-5)11-2-1-10-3/h1-2H2,(H3,7,8,9)", "smiles": "N=C1N=C(N)C=2SCCSC12"}, {"compound_id": 3233449, "pref_name": "2-PYRAZOLIN-5-ONE, 1-BENZYL-3-METHYL-", "inchikey": "MEDQPHZEAUFCTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O/c1-9-7-11(14)13(12-9)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3", "smiles": "CC1=NN(Cc2ccccc2)C(=O)C1"}, {"compound_id": 3254446, "pref_name": "BIS(1,1-DIMETHYLETHYL) 3-OXOGLUTARATE", "inchikey": "KREDQIDLGFBDMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O5/c1-12(2,3)17-10(15)7-9(14)8-11(16)18-13(4,5)6/h7-8H2,1-6H3", "smiles": "CC(C)(C)OC(=O)CC(=O)CC(=O)OC(C)(C)C"}, {"compound_id": 3219297, "pref_name": "A-METHYLBICYCLO[2.2.1]HEPTANE-2-PROPIONALDEHYDE", "inchikey": "JZAUTFKKORTMPS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-8(7-12)4-11-6-9-2-3-10(11)5-9/h7-11H,2-6H2,1H3", "smiles": "O=CC(C)CC1CC2CCC1C2"}, {"compound_id": 3444190, "pref_name": "RAC-2-(BENZO[D][1,3]DIOXOL-5-YL)-2-(6-(HYDROXYMETHYL)-1-METHYL-1H-INDOL-3-YL)-N-TOSYLACETAMIDE", "inchikey": "ZJAICLYAYAWLME-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N2O6S/c1-16-3-7-19(8-4-16)35(31,32)27-26(30)25(18-6-10-23-24(12-18)34-15-33-23)21-13-28(2)22-11-17(14-29)5-9-20(21)22/h3-13,25,29H,14-15H2,1-2H3,(H,27,30)", "smiles": "Cc1ccc(cc1)S(=O)(=O)NC(=O)C(c2ccc3OCOc3c2)c4cn(C)c5cc(CO)ccc45"}, {"compound_id": 3197140, "pref_name": "PYRIDINE, 4,4'-(1,3,4-THIADIAZOLE-2,5-DIYL)DI-", "inchikey": "UQDBUNOBHAOPPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N4S/c1-5-13-6-2-9(1)11-15-16-12(17-11)10-3-7-14-8-4-10/h1-8H", "smiles": "s1c(nnc1c1ccncc1)c1ccncc1"}, {"compound_id": 2127778, "pref_name": "PF-04691502", "inchikey": "XDLYKKIQACFMJG-WKILWMFISA-N", "inchi": "InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-", "smiles": "COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1"}, {"compound_id": 3226240, "pref_name": "DIHYDROETORPHINE", "inchikey": "BRTSNYPDACNMIP-FAWZKKEFSA-N", "inchi": "InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1", "smiles": "[H][C@@]12OC3=C4C(C[C@H]5N(C)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)CCC)=CC=C3O"}, {"compound_id": 3215416, "pref_name": "3-(4-HYDROXY-4-METHYLPENTYL)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "OLXLPKQCGWYRFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-13(2,15)8-4-7-11-5-3-6-12(9-11)10-14/h5,10,12,15H,3-4,6-9H2,1-2H3", "smiles": "CC(C)(O)CCCC1=CCCC(C1)C=O"}, {"compound_id": 3199040, "pref_name": "2-CHLORO-5-NITROTOLUENE", "inchikey": "BGDCQZFFNFXYQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3", "smiles": "Cc1cc(ccc1Cl)[N+](=O)[O-]"}, {"compound_id": 3455219, "pref_name": "4-AMINO-3-P-TOLYL-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "MXONMXJEHNDQPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4S/c1-6-2-4-7(5-3-6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)", "smiles": "Cc1ccc(cc1)C2=NNC(=S)N2N"}, {"compound_id": 3452405, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-(DICYCLOHEXYLMETHYL)-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "VDVNFOPJZDPHSZ-JPFNMMHYSA-N", "inchi": "InChI=1S/C32H50N2O2/c1-31-18-16-26-24(20-33-28-19-23(35)15-17-32(26,28)2)25(31)13-14-27(31)30(36)34-29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h19,21-22,24-27,29,33H,3-18,20H2,1-2H3,(H,34,36)/t24-,25-,26-,27+,31-,32+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)NC(C5CCCCC5)C6CCCCC6"}, {"compound_id": 3231985, "pref_name": "2-METHYL-1-[4-(TRIFLUOROMETHOXY)PHENYL]PROPAN-1-ONE", "inchikey": "LRLLMOWTLDDQIW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11F3O2/c1-7(2)10(15)8-3-5-9(6-4-8)16-11(12,13)14/h3-7H,1-2H3", "smiles": "O=C(C1=CC=C(OC(F)(F)F)C=C1)C(C)C"}, {"compound_id": 3198046, "pref_name": "1,3-PROPANEDIYL DIACRYLATE", "inchikey": "GFLJTEHFZZNCTR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O4/c1-3-8(10)12-6-5-7-13-9(11)4-2/h3-4H,1-2,5-7H2", "smiles": "O=C(OCCCOC(=O)C=C)C=C"}, {"compound_id": 3198636, "pref_name": "R-(+)-PULEGONE", "inchikey": "NZGWDASTMWDZIW-MRVPVSSYSA-N", "inchi": "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1", "smiles": "C[C@@H]1CCC(=C(C)C)C(=O)C1"}, {"compound_id": 3427512, "pref_name": "1-(2-(1H-IMIDAZOL-4-YL)ETHYL)-3-PHENYLTHIOUREA ", "inchikey": "NNVUFANQSVXJJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4S/c17-12(16-10-4-2-1-3-5-10)14-7-6-11-8-13-9-15-11/h1-5,8-9H,6-7H2,(H,13,15)(H2,14,16,17)", "smiles": "S=C(NCCc1c[nH]cn1)Nc2ccccc2"}, {"compound_id": 3209718, "pref_name": "XANTHINOSIN", "inchikey": "AVFIYMSJDDGDBQ-FZZIBODNSA-N", "smiles": "C[C@H]1C[C@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2"}, {"compound_id": 3215361, "pref_name": "ETHYLENE OXIDE", "inchikey": "IAYPIBMASNFSPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O/c1-2-3-1/h1-2H2", "smiles": "C1CO1"}, {"compound_id": 3440027, "pref_name": "DIETHYL 3-METHYL-5-[2-PHENYLETHENYL]-1H-PYRROLE-2,4-DICARBOXYLATE", "inchikey": "XVYXRPZNFHRAOV-VAWYXSNFSA-N", "inchi": "InChI=1S/C19H21NO4/c1-4-23-18(21)16-13(3)17(19(22)24-5-2)20-15(16)12-11-14-9-7-6-8-10-14/h6-12,20H,4-5H2,1-3H3/b12-11+", "smiles": "CCOC(=O)c1[nH]c(\\C=C\\c2ccccc2)c(C(=O)OCC)c1C"}, {"compound_id": 3247215, "pref_name": "2-[(2-METHYLBUT-2-ENYL)THIO]ETHANOL", "inchikey": "MNHIQPXQJJSRRG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14OS/c1-3-7(2)6-9-5-4-8/h3,8H,4-6H2,1-2H3", "smiles": "OCCSCC(=CC)C"}, {"compound_id": 2126085, "pref_name": "BROSTALLICIN", "inchikey": "RXOVOXFAAGIKDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H35BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35)", "smiles": "C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCNC(=N)N)n(C)c4)n(C)c3)n(C)c2)n(C)c1"}, {"compound_id": 3199517, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-[4-(ACETYLAMINO)PHENYL]-3-HYDROXY-", "inchikey": "MSRUOXBBGPWHEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O3/c1-12(22)20-15-6-8-16(9-7-15)21-19(24)17-10-13-4-2-3-5-14(13)11-18(17)23/h2-11,23H,1H3,(H,20,22)(H,21,24)", "smiles": 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3216402, "pref_name": "BRYOSIGENIN", "inchikey": "UNBQODJTAQAIKF-CQZLHBLCSA-N", "smiles": "C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C"}, {"compound_id": 3238299, "pref_name": "CYTISINE", "inchikey": "ANJTVLIZGCUXLD-DTWKUNHWSA-N", "inchi": "InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1", "smiles": "C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2"}, {"compound_id": 3237232, "pref_name": "2,6-DICHLOROCINNAMIC ACID", "inchikey": "OIPVGRCXMFBNAN-SNAWJCMRSA-N", "inchi": "InChI=1/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)", "smiles": "O=C(O)C=CC=1C(Cl)=CC=CC1Cl"}, {"compound_id": 3431045, "pref_name": "6-CHLORO-1-(3,5-DIFLUOROBENZYL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE ", "inchikey": "VXYSWYPJSKECQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClF2N2O/c15-9-1-2-12-13(5-9)19(14(20)18-12)7-8-3-10(16)6-11(17)4-8/h1-6H,7H2,(H,18,20)", "smiles": "Fc1cc(F)cc(CN2C(=O)Nc3ccc(Cl)cc23)c1"}, {"compound_id": 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"O=C1C=CC2(C(=C1)C(F)CC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C32)C"}, {"compound_id": 3212617, "pref_name": "(-)-N-(1-CYCLOHEXYL-2,2,2-TRIFLUOROETHYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "NZNAUUQRNQNXLR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17F3N2O/c12-11(13,14)9(8-4-2-1-3-5-8)16-10-15-6-7-17-10/h8-9H,1-7H2,(H,15,16)", "smiles": "FC(F)(F)C(NC1=NCCO1)C2CCCCC2"}, {"compound_id": 3238459, "pref_name": "HEXANEPEROXOIC ACID, 3,5,5-TRIMETHYL-, 1,1-DIMETHYLETHYL ESTER", "inchikey": "VSJBBIJIXZVVLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O3/c1-10(9-12(2,3)4)8-11(14)15-16-13(5,6)7/h10H,8-9H2,1-7H3", "smiles": "CC(CC(=O)OOC(C)(C)C)CC(C)(C)C"}, {"compound_id": 3439779, "pref_name": "4-METHYL-1-[2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETYL]THIOSEMICARBAZIDE", "inchikey": "LDWHCJRDUAWYPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N5O2S/c1-6-3-4-8(16)14(13-6)5-7(15)11-12-9(17)10-2/h3-5H2,1-2H3,(H,11,15)(H2,10,12,17)", "smiles": "CNC(=S)NNC(=O)CN1N=C(C)CCC1=O"}, {"compound_id": 3459450, "pref_name": "4-(5-((2,4-DIFLUOROBENZYL)THIO)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)PYRIDINE", "inchikey": "ISWRJWSANGFCAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F2N4S/c21-16-7-6-15(18(22)12-16)13-27-20-25-24-19(14-8-10-23-11-9-14)26(20)17-4-2-1-3-5-17/h1-12H,13H2", "smiles": "Fc1ccc(CSc2nnc(c3ccncc3)n2c4ccccc4)c(F)c1"}, {"compound_id": 3252932, "pref_name": "9\u00df,11\u00df-EPOXY-6A-FLUORO-21-HYDROXY-16A,17-(ISOPROPYLIDENEDIOXY)PREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "MQQZOQZVFKAHJB-UHFFFAOYSA-N", "inchi": "InChI=1/C26H31FO7/c1-13(28)31-12-19(30)26-20(32-22(2,3)34-26)10-15-16-9-18(27)17-8-14(29)6-7-23(17,4)25(16)21(33-25)11-24(15,26)5/h6-8,15-16,18,20-21H,9-12H2,1-5H3", "smiles": "O=C(OCC(=O)C12OC(OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C64OC6CC31C)(C)C)C"}, {"compound_id": 3244814, "pref_name": "2,3',4,4',6-PENTACHLOROBIPHENYL", "inchikey": "OAEQTHQGPZKTQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-7-4-10(16)12(11(17)5-7)6-1-2-8(14)9(15)3-6/h1-5H", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC=C(Cl)C(Cl)=C1"}, {"compound_id": 3206087, "pref_name": "3-(DIMETHOXYMETHYLSILYL)-2-METHYLPROPANETHIOL", "inchikey": "JLKCNFSZRZYTOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H18O2SSi/c1-6(4-10)5-11-7(8-2)9-3/h6-7,10H,4-5,11H2,1-3H3", "smiles": "SCC(C)C[SiH2]C(OC)OC"}, {"compound_id": 3458736, "pref_name": "2-{[(1H-BENZIMIDAZOL-2-YL)SULFINYL]METHYL}-4-(2,2,2-TRIFLUOROETHOXY)-5,6,7,8-TETRAHYDRO-BENZO[B]THIENO[2,3-D]PYRIMIDINE", "inchikey": "BTBFGCOWWLPTQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N4O2S2/c21-20(22,23)10-29-17-16-11-5-1-4-8-14(11)30-18(16)27-15(26-17)9-31(28)19-24-12-6-2-3-7-13(12)25-19/h2-3,6-7H,1,4-5,8-10H2,(H,24,25)", "smiles": "[O-][S+](Cc1nc(OCC(F)(F)F)c2c3CCCCc3sc2n1)c4nc5ccccc5[nH]4"}, {"compound_id": 3200170, "pref_name": "NAPHTH(1,2-D)IMIDAZOL-8-OL", "inchikey": "RPDZLMLGUVJIQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2O/c14-8-3-1-7-2-4-10-11(9(7)5-8)13-6-12-10/h1-6,14H,(H,12,13)", "smiles": "Oc1ccc2ccc3c(nc[nH]3)c2c1"}, {"compound_id": 2133451, "pref_name": "LY2452473", "inchikey": "IHIWYQYVBNODSV-KRWDZBQOSA-N", "inchi": "InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1", "smiles": "CC(C)OC(=O)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1"}, {"compound_id": 3196583, "pref_name": "16-METHYL-20-OXOPREGNA-5,16-DIEN-3-\u00df-YL ACETATE", "inchikey": "NELMHAIFXJZDST-HHNLCZHGSA-N", "inchi": "InChI=1/C24H34O3/c1-14-12-21-19-7-6-17-13-18(27-16(3)26)8-10-23(17,4)20(19)9-11-24(21,5)22(14)15(2)25/h6,18-21H,7-13H2,1-5H3", "smiles": "O=C(OC1CC2=CCC3C4CC(=C(C(=O)C)C4(C)CCC3C2(C)CC1)C)C"}, {"compound_id": 3450226, "pref_name": "2-(3-CHLORO-2,4,5-TRIFLUOROPHENYL)BENZO[D]OXAZOLE", "inchikey": "GBMQBENWFAZJHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5ClF3NO/c14-10-11(16)6(5-7(15)12(10)17)13-18-8-3-1-2-4-9(8)19-13/h1-5H", "smiles": "Fc1cc(c(F)c(Cl)c1F)c2oc3ccccc3n2"}, {"compound_id": 3234918, "pref_name": "2,4-DIMETHYLHEXANE", "inchikey": "HDGQICNBXPAKLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3/t8-/m1/s1", "smiles": "CCC(C)CC(C)C"}, {"compound_id": 2126468, "pref_name": "DIETHYLCARBAMAZINE", "inchikey": "RCKMWOKWVGPNJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3", "smiles": "CCN(CC)C(=O)N1CCN(C)CC1"}, {"compound_id": 3433638, "pref_name": "METHYL(E,E)-ALPHA-(METHOXYIMINO)-2-[(((1-(6-CHLORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL]BENZENEACETATE", "inchikey": "NCMCUSCGQIFYHQ-ASFQDVQESA-N", "inchi": "InChI=1S/C22H21ClN2O4/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)24-29-13-16-6-4-5-7-20(16)21(25-28-3)22(26)27-2/h4-10,12H,11,13H2,1-3H3/b24-14+,25-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/C)\\C2=Cc3ccc(Cl)cc3C2"}, {"compound_id": 3232222, "pref_name": "BUTYL (S)-2-HYDROXYPROPIONATE", "inchikey": "MRABAEUHTLLEML-LURJTMIESA-N", "inchi": "InChI=1/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3", "smiles": "CCCCOC(=O)[C@H](C)O"}, {"compound_id": 3450714, "pref_name": "5-(3,4,5-TRIMETHOXYPHENYL)-3-(P-TOLYL)-6-CARBETHOXY-2-CYCLOHEXEN-1-ONE", "inchikey": "YTVIHENQGPSJKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28O6/c1-6-31-25(27)23-19(18-13-21(28-3)24(30-5)22(14-18)29-4)11-17(12-20(23)26)16-9-7-15(2)8-10-16/h7-10,12-14,19,23H,6,11H2,1-5H3", "smiles": "CCOC(=O)C1C(CC(=CC1=O)c2ccc(C)cc2)c3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3261909, "pref_name": "2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHYL OCTANOATE", "inchikey": "YIXVNSVLWYQVSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O5/c1-2-3-4-5-6-7-14(16)19-13-12-18-11-10-17-9-8-15/h15H,2-13H2,1H3", "smiles": "CCCCCCCC(=O)OCCOCCOCCO"}, {"compound_id": 3253472, "pref_name": "2-METHYL-6-OXOCYCLOPENT-1-ENYL ACETATE", "inchikey": "NNYIMCWMHNKLNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-5-3-4-7(10)8(5)11-6(2)9/h3-4H2,1-2H3", "smiles": "CC(=O)OC1=C(C)CCC1=O"}, {"compound_id": 3200234, "pref_name": "DITHIODISALICYLIC ACID", "inchikey": "KCCZGARGXZYYFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O6S2/c15-13(16)9-5-1-3-7-11(9)19-21-22-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1ccccc1OSSOc1ccccc1C(=O)O"}, {"compound_id": 3427336, "pref_name": "9-BENZYL-N*6*,N*6*,N*8*-TRIMETHYL-9H-PURINE-6,8-DIAMINE ", "inchikey": "QKPVQGLXQYXXKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N6/c1-16-15-19-12-13(20(2)3)17-10-18-14(12)21(15)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,19)", "smiles": "CNc1nc2c(ncnc2n1Cc3ccccc3)N(C)C"}, {"compound_id": 3215131, "pref_name": "5-(ALLYLOXY)-3-ETHOXYDIHYDRO-5-METHYLFURAN-2(3H)-ONE", "inchikey": "AORWDAQGWDBNFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O4/c1-4-6-13-10(3)7-8(12-5-2)9(11)14-10/h4,8H,1,5-7H2,2-3H3", "smiles": "O=C1OC(OCC=C)(C)CC1OCC"}, {"compound_id": 3209613, "pref_name": "5-(ACETAMIDO)-4-HYDROXY-3-[[8-[[2-(SULPHOOXY)ETHYL]SULPHONYL]-2-NAPHTHYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, SODIUM SALT", "inchikey": "DUZMIIBMLUYUGZ-CYYJNZCTSA-N", "inchi": "InChI=1S/C24H21N3O14S4/c1-13(28)25-19-12-17(43(32,33)34)9-15-10-21(44(35,36)37)23(24(29)22(15)19)27-26-16-6-5-14-3-2-4-20(18(14)11-16)42(30,31)8-7-41-45(38,39)40/h2-6,9-12,23H,7-8H2,1H3,(H,25,28)(H,32,33,34)(H,35,36,37)(H,38,39,40)/b27-26+", "smiles": "[Na+].[Na+].[Na+].CC(=O)Nc1cc(cc2C=C(C(=N/Nc3ccc4cccc(c4c3)[S](=O)(=O)CCO[S]([O-])(=O)=O)C(=O)c12)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3233072, "pref_name": "A-(CHLOROMETHYL)-2,4-DICHLOROBENZYL ALCOHOL", "inchikey": "XHEPANNURIQWRM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,8,12H,4H2", "smiles": "ClC1=CC=C(C(Cl)=C1)C(O)CCl"}, {"compound_id": 3449321, "pref_name": "ETHYL 4-[(1-ETHYLINDOL-2-YL)METHOXY]BENZOATE", "inchikey": "DMOUNHQROCCSFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO3/c1-3-21-17(13-16-7-5-6-8-19(16)21)14-24-18-11-9-15(10-12-18)20(22)23-4-2/h5-13H,3-4,14H2,1-2H3", "smiles": "CCOC(=O)c1ccc(OCc2cc3ccccc3n2CC)cc1"}, {"compound_id": 3260905, "pref_name": "4-AMINO-3-HYDROXYBENZOIC ACID", "inchikey": "NFPYJDZQOKCYIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)", "smiles": "C1=CC(=C(C=C1C(=O)O)O)N"}, {"compound_id": 3234530, "pref_name": "BENZENEETHANOL, 2-[(2,6-DICHLOROPHENYL)AMINO]- (REDUCED_DICLOFENAC)", "inchikey": "NFWJEEBVQAMWHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl2NO/c15-11-5-3-6-12(16)14(11)17-13-7-2-1-4-10(13)8-9-18/h1-7,17-18H,8-9H2", "smiles": "c1ccc(c(c1)CCO)Nc1c(cccc1Cl)Cl"}, {"compound_id": 2320356, "pref_name": "AZD-5423", "inchikey": "FCNQMDSJHADDFT-WNSKOXEYSA-N", "inchi": "InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1", "smiles": "COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1"}, {"compound_id": 3443047, "pref_name": "1-CYCLOPROPYL-6-FLUORO-N-(2-(4-HYDROXYPHENYL)-4-OXOTHIAZOLIDIN-3-YL)-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "OOVVHTDTSIWDIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H32FN5O5S/c1-44-24-10-6-21(7-11-24)36-12-14-37(15-13-36)29-17-28-25(16-27(29)34)31(42)26(18-38(28)22-4-5-22)32(43)35-39-30(41)19-45-33(39)20-2-8-23(40)9-3-20/h2-3,6-11,16-18,22,33,40H,4-5,12-15,19H2,1H3,(H,35,43)", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)NN5C(SCC5=O)c6ccc(O)cc6)C(=O)c4cc3F)C7CC7"}, {"compound_id": 3212887, "pref_name": "BENZENE, 2,4-DICHLORO-1-(DICHLOROMETHYL)-", "inchikey": "AQVKVGOTPBBVMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,7H", "smiles": "ClC(Cl)c1c(Cl)cc(Cl)cc1"}, {"compound_id": 3254888, "pref_name": "2-VINYL-2-BUTENAL", "inchikey": "XOBGIOGZLQNHMM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O/c1-3-6(4-2)5-7/h3-5H,1H2,2H3", "smiles": "O=CC(C=C)=CC"}, {"compound_id": 3442217, "pref_name": "(Z)-3'-ETHOXY-4'-HYDROXYAURONE", "inchikey": "ATBRARWQWMQOEN-YBEGLDIGSA-N", "inchi": "InChI=1S/C17H14O4/c1-2-20-15-9-11(7-8-13(15)18)10-16-17(19)12-5-3-4-6-14(12)21-16/h3-10,18H,2H2,1H3/b16-10-", "smiles": "CCOc1cc(\\C=C\\2/Oc3ccccc3C2=O)ccc1O"}, {"compound_id": 3252469, "pref_name": "RANITIDINE HCL", "inchikey": "GGWBHVILAJZWKJ-KJEVSKRMSA-N", "inchi": "InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/b13-9+;", "smiles": "Cl.CNC(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O"}, {"compound_id": 3206768, "pref_name": "RPA 413255", "inchikey": "RKFJOEAZMYMGDN-KRWDZBQOSA-N", "smiles": "CSC1=N[C@](C)(C(=O)N1Nc1ccccc1N(=O)=O)c1ccccc1"}, {"compound_id": 3249371, "pref_name": "3H-PYRAZOL-3-ONE, 2-(4-CHLOROPHENYL)-2,4-DIHYDRO-5-METHYL-", "inchikey": "WHIXQFSPEDIMGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3", "smiles": "CC1=NN(C(=O)C1)c1ccc(Cl)cc1"}, {"compound_id": 3231312, "pref_name": "PENTAERYTHRITOL TETRAISOPALMITATE", "inchikey": "SBSKDQAYPPMLKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C69H132O8/c1-61(2)49-41-33-25-17-9-13-21-29-37-45-53-65(70)74-57-69(58-75-66(71)54-46-38-30-22-14-10-18-26-34-42-50-62(3)4,59-76-67(72)55-47-39-31-23-15-11-19-27-35-43-51-63(5)6)60-77-68(73)56-48-40-32-24-16-12-20-28-36-44-52-64(7)8/h61-64H,9-60H2,1-8H3", "smiles": "CC(C)CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C"}, {"compound_id": 3224301, "pref_name": "OXYDIETHANE-2,1-DIYL CYCLOHEXANECARBOXYLATE", "inchikey": "OHDSAUOTUPOROP-UHFFFAOYSA-N", "inchi": "InChI=1/C32H50O9/c33-29(23-13-5-1-6-14-23)37-21-27(40-31(35)25-17-9-3-10-18-25)39-28(41-32(36)26-19-11-4-12-20-26)22-38-30(34)24-15-7-2-8-16-24/h23-28H,1-22H2", "smiles": "O=C(OCC(OC(=O)C1CCCCC1)OC(OC(=O)C2CCCCC2)COC(=O)C3CCCCC3)C4CCCCC4"}, {"compound_id": 3436922, "pref_name": "6,6-DICYCLOBUTYL-3-METHOXY-3-(4-METHOXYPHENYL)-3,6-DIHYDRO-2H-PYRAN", "inchikey": "DMOFYPMCPTWSHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O3/c1-22-19-11-9-16(10-12-19)20(23-2)13-14-21(24-15-20,17-5-3-6-17)18-7-4-8-18/h9-14,17-18H,3-8,15H2,1-2H3", "smiles": "COc1ccc(cc1)C2(COC(C=C2)(C3CCC3)C4CCC4)OC"}, {"compound_id": 3209612, "pref_name": "4,4,8-TRIMETHYL-5,7-DECADIEN-2-ONE", "inchikey": "VPZYONTUNFBDMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-6-11(2)8-7-9-13(4,5)10-12(3)14/h7-9H,6,10H2,1-5H3", "smiles": "CC/C(C)=C/C=C/C(C)(C)CC(C)=O"}, {"compound_id": 3442553, "pref_name": "2-[3-(5-METHOXY-2,2-DIMETHYL-2H-CHROMEN-6-YL)-4,5-DIHYDRO-ISOXAZOL-5-YL]-PYRIDINE", "inchikey": "INEYUUJBBZUMOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-20(2)10-9-14-17(24-20)8-7-13(19(14)23-3)16-12-18(25-22-16)15-6-4-5-11-21-15/h4-11,18H,12H2,1-3H3", "smiles": "COc1c2C=CC(C)(C)Oc2ccc1C3=NOC(C3)c4ccccn4"}, {"compound_id": 3458410, "pref_name": "5-((6-BENZYL-5-HYDROXY-2-OXO-4-PHENETHYLTETRAHYDROPYRIMIDIN-1(2H)-YL)METHYL)-2-FLUORO-N'-HYDROXYBENZIMIDAMIDE", "inchikey": "CQSGSDFMSJPVGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29FN4O3/c28-22-13-11-20(15-21(22)26(29)31-35)17-32-24(16-19-9-5-2-6-10-19)25(33)23(30-27(32)34)14-12-18-7-3-1-4-8-18/h1-11,13,15,23-25,33,35H,12,14,16-17H2,(H2,29,31)(H,30,34)", "smiles": "N\\C(=N\\O)\\c1cc(CN2C(Cc3ccccc3)C(O)C(CCc4ccccc4)NC2=O)ccc1F"}, {"compound_id": 3253258, "pref_name": "1-(METHOXYMETHYL)PROPYL ISOTHIOCYANATE", "inchikey": "IVNMWEWWGCVXEY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11NOS/c1-3-6(4-8-2)7-5-9/h6H,3-4H2,1-2H3", "smiles": "S=C=NC(COC)CC"}, {"compound_id": 3258595, "pref_name": "C11-SPC", "inchikey": "OVWFNJXSFDTEDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O5S/c1-2-14(8-6-4-3-5-7-9-17(18)19)15-10-12-16(13-11-15)23(20,21)22/h10-14H,2-9H2,1H3,(H,18,19)(H,20,21,22)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCCCCCC(=O)O)CC"}, {"compound_id": 3434695, "pref_name": "2-ETHOXYETHYL 3-((2-(3-CHLOROPHENYL)OXAZOL-4-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "VHJQKKMNLNBQIO-FBMGVBCBSA-N", "inchi": "InChI=1S/C19H20ClN3O4S/c1-3-25-7-8-26-19(24)16(10-21)18(28-2)22-11-15-12-27-17(23-15)13-5-4-6-14(20)9-13/h4-6,9,12,22H,3,7-8,11H2,1-2H3/b18-16+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1coc(n1)c2cccc(Cl)c2)\\SC)\\C#N"}, {"compound_id": 3224194, "pref_name": "CILOSTAMIDE", "inchikey": "UIAYVIIHMORPSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2O3/c1-22(16-6-3-2-4-7-16)20(24)8-5-13-25-17-10-11-18-15(14-17)9-12-19(23)21-18/h9-12,14,16H,2-8,13H2,1H3,(H,21,23)", "smiles": "CN(C1CCCCC1)C(=O)CCCOc2ccc3NC(=O)C=Cc3c2"}, {"compound_id": 3442850, "pref_name": "N,N'-DIHEXADECYL-PORPHYRIN-5''-YLMETHYLAMINE", "inchikey": "ADQFJSZMIGDCPY-ZLGKQMIMSA-N", "inchi": "InChI=1S/C53H81N5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39-58(40-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)44-51-52-37-35-49(56-52)42-47-33-31-45(54-47)41-46-32-34-48(55-46)43-50-36-38-53(51)57-50/h31-38,41-43,54,57H,3-30,39-40,44H2,1-2H3/b45-41-,46-41-,47-42-,48-43-,49-42-,50-43-,52-51-,53-51-", "smiles": "CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)Cc1c2C=Cc(cc3ccc(cc4ccc(cc5C=Cc1[nH]5)n4)[nH]3)n2"}, {"compound_id": 3440831, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-[3-CHLORO-5-(4-TRIFLUOROMETHOXYPHENYL)THIOPHEN-2-YL]-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "JPENBXOBZFKLBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11Cl2F4N3OS/c1-29-19(27-18(28-29)16-12(21)3-2-4-14(16)23)17-13(22)9-15(31-17)10-5-7-11(8-6-10)30-20(24,25)26/h2-9H,1H3", "smiles": "Cn1nc(nc1c2sc(cc2Cl)c3ccc(OC(F)(F)F)cc3)c4c(F)cccc4Cl"}, {"compound_id": 3440010, "pref_name": "2-PHENETHYLBENZO[D]THIAZOLE", "inchikey": "VOSDXZQHHPRCQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NS/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2", "smiles": "C(Cc1nc2ccccc2s1)c3ccccc3"}, {"compound_id": 3433828, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL BENZOATE", "inchikey": "NKZNEMKCAOELGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11BrClF3N2O2/c21-16-15(10-26)17(12-6-8-14(22)9-7-12)27(18(16)20(23,24)25)11-29-19(28)13-4-2-1-3-5-13/h1-9H,11H2", "smiles": "FC(F)(F)c1c(Br)c(C#N)c(c2ccc(Cl)cc2)n1COC(=O)c3ccccc3"}, {"compound_id": 3259006, "pref_name": "4-DESMETHYLLUCANTHONE", "inchikey": "LJDRCIHLYQOFIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2OS/c1-3-21(4-2)13-12-20-15-9-7-11-17-18(15)19(22)14-8-5-6-10-16(14)23-17/h5-11,20H,3-4,12-13H2,1-2H3", "smiles": "CCN(CC)CCNc1c2c(=O)c3ccccc3sc2ccc1"}, {"compound_id": 3242073, "pref_name": "TRIISOTRIDECYL PHOSPHITE", "inchikey": "IVINYWARLXOTLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H81O3P/c1-37(2)31-25-19-13-7-10-16-22-28-34-40-43(41-35-29-23-17-11-8-14-20-26-32-38(3)4)42-36-30-24-18-12-9-15-21-27-33-39(5)6/h37-39H,7-36H2,1-6H3", "smiles": "CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C"}, {"compound_id": 3203137, "pref_name": "PIPERIDINE, 2,2,6,6-TETRAMETHYL-", "inchikey": "RKMGAJGJIURJSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3", "smiles": "CC1(C)CCCC(C)(C)N1"}, {"compound_id": 3246548, "pref_name": "5-BUTYLIDENEFURAN-2(5H)-ONE", "inchikey": "PZXBJHQMLTXRDW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O2/c1-2-3-4-7-5-6-8(9)10-7/h4-6H,2-3H2,1H3", "smiles": "O=C1OC(C=C1)=CCCC"}, {"compound_id": 3236545, "pref_name": "N-FORMYL-3-PHENYL-L-ALANINE", "inchikey": "NSTPXGARCQOSAU-VIFPVBQESA-N", "inchi": "InChI=1/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)", "smiles": "O=CNC(C(=O)O)CC=1C=CC=CC1"}, {"compound_id": 3456594, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-(METHOXYCARBONYL)BENZOIC ACID", "inchikey": "AWLISJDPBNXEIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O7/c1-21-10-7-11(22-2)17-15(16-10)24-9-6-4-5-8(14(20)23-3)12(9)13(18)19/h4-7H,1-3H3,(H,18,19)", "smiles": "COC(=O)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O"}, {"compound_id": 3254032, "pref_name": "1-(2,4-DIMETHYL-2-(ISOBUTYL)-1-OXOPENTYL)PYRROLIDINE", "inchikey": "LMXPSAJVSIPGBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H29NO/c1-12(2)10-15(5,11-13(3)4)14(17)16-8-6-7-9-16/h12-13H,6-11H2,1-5H3", "smiles": "CC(C)CC(C)(CC(C)C)C(=O)N1CCCC1"}, {"compound_id": 3436306, "pref_name": "2-({1-[4-(AMINOSULFONYL)PHENYL]-3-(4-METHYLPHENYL)-1HPYRAZOL-4-YL}METHYLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "BMFVOHSFNDEASR-UFFVCSGVSA-N", "inchi": "InChI=1S/C18H18N6O2S2/c1-12-2-4-13(5-3-12)17-14(10-21-22-18(19)27)11-24(23-17)15-6-8-16(9-7-15)28(20,25)26/h2-11H,1H3,(H3,19,22,27)(H2,20,25,26)/b21-10+", "smiles": "Cc1ccc(cc1)c2nn(cc2\\C=N\\NC(=S)N)c3ccc(cc3)S(=O)(=O)N"}, {"compound_id": 3455566, "pref_name": "METHYL 2-(2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDO)PROPANOATE", "inchikey": "MXFMOOKMQFHBGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClNO3/c1-11(2)15(13-8-6-5-7-9-13)18(14(19)10-17)12(3)16(20)21-4/h5-9,12H,10H2,1-4H3", "smiles": "COC(=O)C(C)N(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3435785, "pref_name": "3-(4-BROMOPHENYL)-1H-PYRAZOLO[4,3-D]PYRIMIDIN-7(6H)-ONE", "inchikey": "OQFKFRZOQOPAHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7BrN4O/c12-7-3-1-6(2-4-7)8-9-10(16-15-8)11(17)14-5-13-9/h1-5H,(H,15,16)(H,13,14,17)", "smiles": "Brc1ccc(cc1)c2n[nH]c3C(=O)NC=Nc23"}, {"compound_id": 3456274, "pref_name": "ETHYL CITRONELLYL PHOPSHOROCHLORIDOTHIONATE", "inchikey": "VFGDWVJJLWBBDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24ClO2PS/c1-5-14-16(13,17)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3", "smiles": "CCOP(=S)(Cl)OCCC(C)CCC=C(C)C"}, {"compound_id": 3242443, "pref_name": "TP_7359", "inchikey": "PKWZHQLZYHKNQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O2/c1-5-14-9-12(13)11(4)8-6-7-10(2)3/h10-13H,5-9H2,1-4H3", "smiles": "CCOCC(O)C(C)CCCC(C)C"}, {"compound_id": 3215815, "pref_name": "2-(2-(4-NONYLPHENOXY)ETHOXY)ACETIC ACID", "inchikey": "RAQHOBRSMPMJIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)23-15-14-22-16-19(20)21/h10-13H,2-9,14-16H2,1H3,(H,20,21)", "smiles": "CCCCCCCCCc1ccc(OCCOCC(O)=O)cc1"}, {"compound_id": 3241173, "pref_name": "TIQUIZIUM BROMIDE", "inchikey": "ZGSDGGRVFIYKKE-OXQOHEQNSA-N", "inchi": "InChI=1S/C19H24NS2/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3/q+1/t16-,20-/m1/s1", "smiles": "[Br-].C[N@+]12CCCC[C@@H]1CCC(C2)=C(c3sccc3)c4sccc4"}, {"compound_id": 3229419, "pref_name": "C.I.DISPERSE BLUE 281", "inchikey": "CFCALFPBVJLIHA-OCOZRVBESA-N", "inchi": "InChI=1S/C20H20BrN7O6/c1-4-26(7-5-6-22)17-10-15(23-12(2)29)16(11-19(17)34-3)24-25-20-14(21)8-13(27(30)31)9-18(20)28(32)33/h8-11H,4-5,7H2,1-3H3,(H,23,29)/b25-24+", "smiles": "CCN(CCC#N)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3453394, "pref_name": "(2Z)-N-(3-CHLOROPHENYL)-1,3-OXAZOLIDIN-2-IMINE", "inchikey": "XONIOGWWRDGULF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN2O/c10-7-2-1-3-8(6-7)12-9-11-4-5-13-9/h1-3,6H,4-5H2,(H,11,12)", "smiles": "Clc1cccc(c1)\\N=C/2\\NCCO2"}, {"compound_id": 3431444, "pref_name": "2-(7-FLUORO-3-OXO-4-(PROP-2-YNYL)-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "YKHVDPLCPFTZIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,3-6,8-9H,7,10H2", "smiles": "Fc1cc2OCC(=O)N(CC#C)c2cc1N3C(=O)c4ccccc4C3=O"}, {"compound_id": 3260657, "pref_name": "DIPOTASSIUM 6-AMINO-4-HYDROXY-5-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "MKGCWKNMAFCOPW-UHFFFAOYSA-L", "inchi": "InChI=1/C18H17N3O10S3.2K/c19-15-5-4-11-8-14(33(25,26)27)10-16(22)17(11)18(15)21-20-12-2-1-3-13(9-12)32(23,24)7-6-31-34(28,29)30;;/h1-5,8-10,22H,6-7,19H2,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2", "smiles": "[K+].[K+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)[O-])C1"}, {"compound_id": 3204811, "pref_name": "6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-ENE-2-BUTYRALDEHYDE", "inchikey": "OAOCPPMHQWFIRS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-13(2)11-7-6-10(12(13)9-11)5-3-4-8-14/h6,8,11-12H,3-5,7,9H2,1-2H3", "smiles": "O=CCCCC1=CCC2CC1C2(C)C"}, {"compound_id": 3201234, "pref_name": "ISOLITHOCHOLIC ACID", "inchikey": "SMEROWZSTRWXGI-WFVDQZAMSA-N", "inchi": "InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3201132, "pref_name": "1-(14-BROMOTETRADECYL)ISOQUINOLINE", "inchikey": "QLTOJRNGCSPKGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34BrN/c24-19-14-10-8-6-4-2-1-3-5-7-9-11-17-23-22-16-13-12-15-21(22)18-20-25-23/h12-13,15-16,18,20H,1-11,14,17,19H2", "smiles": "BrCCCCCCCCCCCCCCc1nccc2ccccc12"}, {"compound_id": 2128388, "pref_name": "TECADENOSON", "inchikey": "OESBDSFYJMDRJY-BAYCTPFLSA-N", "inchi": "InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1", "smiles": "OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O"}, {"compound_id": 3428770, "pref_name": "2-(2-HYDROXY-3-(1H-1,2,4-TRIAZOL-1-YL)PROPOXY)MALONIC ACID", "inchikey": "SOKVDNVHWJIGIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O6/c12-5(1-11-4-9-3-10-11)2-17-6(7(13)14)8(15)16/h3-6,12H,1-2H2,(H,13,14)(H,15,16)", "smiles": "OC(COC(C(=O)O)C(=O)O)Cn1cncn1"}, {"compound_id": 3236620, "pref_name": "1-METHYLBUTYL ACRYLATE", "inchikey": "RNGPDYJPLDLVJI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-4-6-7(3)10-8(9)5-2/h5,7H,2,4,6H2,1,3H3", "smiles": "O=C(OC(C)CCC)C=C"}, {"compound_id": 3444686, "pref_name": "4-(4-HYDROPHTHALOYLOXY-2-BUTYNYLSELENO)-3-METHYLTHIOQUINOLINE", "inchikey": "HXGPWLKMKXZVSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17NO4SSe/c1-28-19-14-23-18-7-3-2-6-17(18)20(19)29-13-5-4-12-27-22(26)16-10-8-15(9-11-16)21(24)25/h2-3,6-11,14H,12-13H2,1H3,(H,24,25)", "smiles": "CSc1cnc2ccccc2c1[Se]CC#CCOC(=O)c3ccc(cc3)C(=O)O"}, {"compound_id": 3225316, "pref_name": "4-THIAZOLIDINONE, 3-ETHYL-5-[(PHENYLAMINO)METHYLENE]-2-THIOXO-", "inchikey": "PXBJDLPPRXOBIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2OS2/c1-2-14-11(15)10(17-12(14)16)8-13-9-6-4-3-5-7-9/h3-8,13H,2H2,1H3/b10-8+", "smiles": "CCN1C(=S)S/C(=C/Nc2ccccc2)/C1=O"}, {"compound_id": 3228836, "pref_name": "1-(2,6-DIFLUOROPHENYL)ETHAN-1-ONE", "inchikey": "VGIIILXIQLXVLC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3", "smiles": "O=C(C=1C(F)=CC=CC1F)C"}, {"compound_id": 3221445, "pref_name": "1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE", "inchikey": "KASJZXHXXNEULX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2", "smiles": "O=C1CCCc2[nH]ccc12"}, {"compound_id": 3216427, "pref_name": "ACETONITRILE, TRIBROMO-", "inchikey": "WDNIHYDTZZOFLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Br3N/c3-2(4,5)1-6", "smiles": "BrC(Br)(Br)C#N"}, {"compound_id": 3197427, "pref_name": "STRINOLINE", "inchikey": "ARFYZKAYDRJATN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N4/c1-2-4-8-7(3-1)10-9(5-11-8)12-6-13-14-10/h1-6H", "smiles": "c1ccc2c(c1)ncc3ncnnc23"}, {"compound_id": 3222060, "pref_name": "1-BROMO-4-ETHYLBENZENE", "inchikey": "URFPRAHGGBYNPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Br/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3", "smiles": "CCc1ccc(Br)cc1"}, {"compound_id": 3237603, "pref_name": "1-METHYLHEPTYL ACRYLATE", "inchikey": "PKCKEGFHGRMLNH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-4-6-7-8-9-10(3)13-11(12)5-2/h5,10H,2,4,6-9H2,1,3H3", "smiles": "O=C(OC(C)CCCCCC)C=C"}, {"compound_id": 3211980, "pref_name": "(NONYLOXY)ACETALDEHYDE", "inchikey": "SMXFPNDYEFSMBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-10-13-11-9-12/h9H,2-8,10-11H2,1H3", "smiles": "CCCCCCCCCOCC=O"}, {"compound_id": 3224037, "pref_name": "ETHYL N-ACETYL-N-PHENYLGLYCINATE", "inchikey": "TWDRHDKGILAXDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-3-16-12(15)9-13(10(2)14)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3", "smiles": "CCOC(=O)CN(C(=O)C)c1ccccc1"}, {"compound_id": 2322122, "pref_name": "NANATINOSTAT", "inchikey": "QRGHOAATPOLDPF-VQFNDLOPSA-N", "inchi": "InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+", "smiles": "O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc3cc(F)ccc3n2)nc1"}, {"compound_id": 3239505, "pref_name": "5,5-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID", "inchikey": "PMQQFSDIECYOQV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)", "smiles": "O=C(O)C1NCSC1(C)C"}, {"compound_id": 3229560, "pref_name": "TETRAHYDRO-3-PROPYL-2H-PYRAN-2-ONE", "inchikey": "LANLMKRVDNOZFB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-2-4-7-5-3-6-10-8(7)9/h7H,2-6H2,1H3", "smiles": "O=C1OCCCC1CCC"}, {"compound_id": 3259989, "pref_name": "ALLYL 2-METHYLISOCROTONATE", "inchikey": "ODOZNBUSHKFCSH-ALCCZGGFSA-N", "inchi": "InChI=1/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4-5H,1,6H2,2-3H3", "smiles": "CC=C(C)/C(=O)OCC=C"}, {"compound_id": 3460276, "pref_name": "5-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE", "inchikey": "WGYLSXPWKYVIGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N4OS/c1-26-20-7-3-2-6-19(20)25-13-11-24(12-14-25)10-4-5-16-8-9-17-18(15-16)23-21(27)22-17/h2-3,6-9,15H,4-5,10-14H2,1H3,(H2,22,23,27)", "smiles": "COc1ccccc1N2CCN(CCCc3ccc4NC(=S)Nc4c3)CC2"}, {"compound_id": 3205216, "pref_name": "BIS(TERT-BUTYL) 4-ETHYL-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "ALNNWLSGANVQOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31NO4/c1-10-13-14(16(21)23-18(4,5)6)11(2)20-12(3)15(13)17(22)24-19(7,8)9/h13,20H,10H2,1-9H3", "smiles": "CCC1C(=C(C)NC(=C1C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C"}, {"compound_id": 3451003, "pref_name": "5,7-DINITRO-6-HYDROXYCOUMARIN", "inchikey": "NIXIBVBAZGNIRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4N2O7/c12-7-2-1-4-6(18-7)3-5(10(14)15)9(13)8(4)11(16)17/h1-3,13H", "smiles": "Oc1c(cc2OC(=O)C=Cc2c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3213990, "pref_name": "O-(2-PROPYNYLOXY)PHENYL METHYLCARBAMATE", "inchikey": "LQLIPNNDDMXSGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO3/c1-3-8-14-9-6-4-5-7-10(9)15-11(13)12-2/h1,4-7H,8H2,2H3,(H,12,13)", "smiles": "CNC(=O)OC1=CC=CC=C1OCC#C;CNC(=O)Oc1ccccc1OCC#C"}, {"compound_id": 3440250, "pref_name": "N,N-DIALLYL-2-CHLOROACETAMIDE", "inchikey": "MDBGGTQNNUOQRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2", "smiles": "ClCC(=O)N(CC=C)CC=C"}, {"compound_id": 2127337, "pref_name": "METHACHOLINE", "inchikey": "NZWOPGCLSHLLPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1", "smiles": "CC(=O)OC(C)C[N+](C)(C)C"}, {"compound_id": 2320105, "pref_name": "ACETOMENAPHTHONE", "inchikey": "RYWSYCQQUDFMAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3", "smiles": "CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12"}, {"compound_id": 3198276, "pref_name": "2-BROMO-5-FLUOROTOLUENE", "inchikey": "RJPNVPITBYXBNB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6BrF/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3", "smiles": "FC1=CC=C(Br)C(=C1)C"}, {"compound_id": 3454791, "pref_name": "6'-FLUORO-3',4'-DIHYDRO-2'H-SPIRO[CYCLOHEXANE-1,1'-NAPHTHALENE]", "inchikey": "NWUBSYNAGDVSQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19F/c16-13-6-7-14-12(11-13)5-4-10-15(14)8-2-1-3-9-15/h6-7,11H,1-5,8-10H2", "smiles": "Fc1ccc2c(CCCC23CCCCC3)c1"}, {"compound_id": 3122841, "pref_name": "IVOSPEMIN", "inchikey": "AFXLPCNTPZQBIC-HOTGVXAUSA-N", "inchi": "InChI=1S/C16H38N4O2/c1-3-17-11-7-15(21)13-19-9-5-6-10-20-14-16(22)8-12-18-4-2/h15-22H,3-14H2,1-2H3/t15-,16-/m0/s1", "smiles": "CCNCC[C@H](O)CNCCCCNC[C@@H](O)CCNCC"}, {"compound_id": 3433969, "pref_name": "4-CHLORO-N'-(2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZONIC(O,O-DIETHYL PHOSPHOROTHIOIC)ANHYDRIDE", "inchikey": "UPMQYBZXVGAUOW-NMWGTECJSA-N", "inchi": "InChI=1S/C19H19ClN3O4PS/c1-3-25-28(29,26-4-2)27-19(13-9-11-14(20)12-10-13)23-22-17-15-7-5-6-8-16(15)21-18(17)24/h5-12H,3-4H2,1-2H3,(H,21,22,24)/b23-19-", "smiles": "CCOP(=S)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\c3ccc(Cl)cc3"}, {"compound_id": 3219382, "pref_name": "METHYL 3-(METHYLTHIO)PROPIONATE", "inchikey": "DMMJVMYCBULSIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3", "smiles": "COC(=O)CCSC"}, {"compound_id": 3252852, "pref_name": "2-[(E)-{4-[(4,6-BIS{[3-(DIETHYLAMINO)PROPYL]AMINO}-1,3,5-TRIAZIN-2-YL)AMINO]PHENYL}DIAZENYL]-3-OXO-N-(2-OXO-2,3-DIHYDRO-1H-BENZIMIDAZOL-5-YL)BUTANAMIDE", "inchikey": "XNZJIECTWUBCJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H49N13O3/c1-6-46(7-2)20-10-18-35-31-41-32(36-19-11-21-47(8-3)9-4)43-33(42-31)38-24-12-14-25(15-13-24)44-45-29(23(5)48)30(49)37-26-16-17-27-28(22-26)40-34(50)39-27/h12-17,22,29H,6-11,18-21H2,1-5H3,(H,37,49)(H2,39,40,50)(H3,35,36,38,41,42,43)", "smiles": "CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(cc2)N=NC(C(C)=O)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1"}, {"compound_id": 3226023, "pref_name": "(20BETA)-3,11-DIOXOOLEAN-12-EN-29-OIC ACID", "inchikey": "QGWDYPREORDRIT-LPXJIFNVSA-N", "inchi": "InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1", "smiles": "CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)[C@@]2(C)CCC1=O"}, {"compound_id": 3244327, "pref_name": "TIOMESTERONE", "inchikey": "YUOZKOLALXNELS-SQVYRKCQSA-N", "inchi": "InChI=1S/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-12H2,1-5H3/t17-,18-,19+,20-,21-,22-,23-,24-/m0/s1", "smiles": "CC(=O)S[C@@H]1CC2=CC(=O)C[C@H](SC(=O)C)[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12"}, {"compound_id": 3433490, "pref_name": "(E)-ETHYL 2-CYANO-3-((DIISOPROPOXYPHOSPHORYL)(PHENYL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "XGVHTPMERNGCBM-HTXNQAPBSA-N", "inchi": "InChI=1S/C20H29N2O5PS/c1-7-25-20(23)17(13-21)19(29-6)22-18(16-11-9-8-10-12-16)28(24,26-14(2)3)27-15(4)5/h8-12,14-15,18,22H,7H2,1-6H3/b19-17+", "smiles": "CCOC(=O)\\C(=C(/NC(c1ccccc1)P(=O)(OC(C)C)OC(C)C)\\SC)\\C#N"}, {"compound_id": 3458214, "pref_name": "(Z)-2-(5-((6-((3-CHLOROBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "GDQCNHCKDYZKQA-JMIUGGIZSA-N", "inchi": "InChI=1S/C23H16ClNO4S2/c24-18-3-1-2-15(9-18)13-29-19-7-6-16-8-14(4-5-17(16)11-19)10-20-22(28)25(12-21(26)27)23(30)31-20/h1-11H,12-13H2,(H,26,27)/b20-10-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)\\C1=O"}, {"compound_id": 3444140, "pref_name": "(3R,4R,5S)-2-(HYDROXYMETHYL)-6-(((S)-4-(PROP-1-EN-2-YL)CYCLOHEX-1-ENYL)METHOXY)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL", "inchikey": "YUTAFQVKXLDYFG-SKPCADKXSA-N", "inchi": "InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3/t11-,12?,13+,14-,15+,16?/m1/s1", "smiles": "CC(=C)[C@H]1CCC(=CC1)COC2OC(CO)[C@H](O)[C@@H](O)[C@@H]2O"}, {"compound_id": 3201929, "pref_name": "7-[[6-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-\u00df-D-GLUCOPYRANOSYL]OXY]-5-HYDROXY-2-(4-HYDROXYPHENYL)-4H-BENZOPYRAN-4-ONE", "inchikey": "FKIYLTVJPDLUDL-UHFFFAOYSA-N", "inchi": "InChI=1/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3", "smiles": "O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=CC5"}, {"compound_id": 3258125, "pref_name": "8H-PERFLUOROOCTANE", "inchikey": "KBHBUUBXEQUIMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HF17/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25/h1H", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3216006, "pref_name": "2-METHYL-5-OXO-1-CYCLOPENTEN-1-YL BUTYRATE", "inchikey": "SUJWBOKDKMEAOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-3-4-9(12)13-10-7(2)5-6-8(10)11/h3-6H2,1-2H3", "smiles": "CCCC(=O)OC1=C(C)CCC1=O"}, {"compound_id": 3196280, "pref_name": "5-OXODECANOIC ACID", "inchikey": "SDKDCMWTAOZNGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h2-8H2,1H3,(H,12,13)", "smiles": "CCCCCC(=O)CCCC(O)=O"}, {"compound_id": 3251077, "pref_name": "5,5-DIMETHYL-3-[2-(OXIRANYLMETHOXY)PROPYL]-1-(OXIRANYLMETHYL)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "OQAPYXJOOYQXDV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N2O5/c1-9(19-7-11-8-21-11)4-15-12(17)14(2,3)16(13(15)18)5-10-6-20-10/h9-11H,4-8H2,1-3H3", "smiles": "O=C1N(C(=O)C(N1CC2OC2)(C)C)CC(OCC3OC3)C"}, {"compound_id": 3454264, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-2,4-DICHLOROBENZOHYDRAZIDE", "inchikey": "LJLPDLHRHNGALA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N2O2/c1-18(2,3)22(21-16(23)12-7-5-4-6-8-12)17(24)14-10-9-13(19)11-15(14)20/h4-11H,1-3H3,(H,21,23)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c2ccc(Cl)cc2Cl"}, {"compound_id": 3199550, "pref_name": "BIS[2-[2-[(2-METHYL-1-OXOALLYL)OXY]ETHOXY]ETHYL] CYCLOHEX-4-ENE-1,2-DICARBOXYLATE", "inchikey": "LVQHBPVYGHLPAK-UHFFFAOYSA-N", "inchi": "InChI=1/C24H34O10/c1-17(2)21(25)31-13-9-29-11-15-33-23(27)19-7-5-6-8-20(19)24(28)34-16-12-30-10-14-32-22(26)18(3)4/h5-6,19-20H,1,3,7-16H2,2,4H3", "smiles": "O=C(OCCOCCOC(=O)C1CC=CCC1C(=O)OCCOCCOC(=O)C(=C)C)C(=C)C"}, {"compound_id": 3435378, "pref_name": "3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BUT-2-ENYLOXY)PHENYL METHYLCARBAMATE", "inchikey": "RCWPERZUJYMJRA-NSCUHMNNSA-N", "inchi": "InChI=1S/C19H18F3NO4/c1-23-18(24)27-17-6-4-5-16(13-17)26-12-3-2-11-25-15-9-7-14(8-10-15)19(20,21)22/h2-10,13H,11-12H2,1H3,(H,23,24)/b3-2+", "smiles": "CNC(=O)Oc1cccc(OC\\C=C\\COc2ccc(cc2)C(F)(F)F)c1"}, {"compound_id": 3218267, "pref_name": "1-(PERFLUORO-N-OCTYL)HEXADECANE", "inchikey": "FTECWCULPOFDJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3225470, "pref_name": "SOLANIDAN-3-OL, (3\u00df,5A)-", "inchikey": "JALVTHFTYRPDMB-HRRTYWNUSA-N", "inchi": "InChI=1/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3", "smiles": "OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5N6CC(C)CCC6C(C)C54)C1"}, {"compound_id": 3210601, "pref_name": "C.I. SOLVENT RED 169", "inchikey": "ATIYVSUEHXWMKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO2/c1-10(2)18-14-9-5-8-13-15(14)17(20)12-7-4-3-6-11(12)16(13)19/h3-10,18H,1-2H3", "smiles": "CC(C)Nc1cccc2c1C(=O)c1ccccc1C2=O"}, {"compound_id": 3212364, "pref_name": "2,2,4,5,6,7,8,8-OCTACHLORO-2,3,3A,4,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDENE", "inchikey": "JBZJEPYXXVKOKF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6Cl8/c11-5-6(12)9(16)4-2-7(13,14)1-3(4)8(5,15)10(9,17)18/h3-4H,1-2H2", "smiles": "ClC1=C(Cl)C2(Cl)C3CC(Cl)(Cl)CC3C1(Cl)C2(Cl)Cl"}, {"compound_id": 3451016, "pref_name": "(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,11,14-TETRAHYDROXY-9,13-DIMETHOXY-3,7,10-TRIMETHYL-11-(PROPAN-2-YL)-15-OXAPENTACYCLO[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]PENTADECAN-12-YL 1-METHYL-1H-PYRROLE-2-CARBOXYLATE", "inchikey": "FRLUGWKVSMWDSX-XNHXMLPGSA-N", "inchi": "InChI=1S/C28H41NO9/c1-15(2)25(33)20(37-19(31)17-10-9-13-29(17)6)27(36-8)21(4)14-24(35-7)22(25,5)28(27,34)26(38-24)18(30)16(3)11-12-23(21,26)32/h9-10,13,15-16,18,20,30,32-34H,11-12,14H2,1-8H3/t16-,18+,20+,21-,22-,23-,24-,25+,26+,27+,28-/m0/s1", "smiles": "CO[C@@]12C[C@@]3(C)[C@@]4(O)CC[C@H](C)[C@@H](O)[C@]4(O1)[C@@]5(O)[C@]2(C)[C@@](O)(C(C)C)[C@@H](OC(=O)c6cccn6C)[C@@]35OC"}, {"compound_id": 3431581, "pref_name": "METHIOCARB", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)", "smiles": "CNC(=O)Oc1cc(C)c(SC)c(C)c1"}, {"compound_id": 2128190, "pref_name": "SGI-1776", "inchikey": "MHXGEROHKGDZGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)", "smiles": "CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1"}, {"compound_id": 3443979, "pref_name": "TRANS-N-(2-BENZHYDRYL-L,3-DIOXAN-5-YL)-N,N-DIMETHYIAMINE OXALATE ", "inchikey": "FLCBTCZLMGSCRA-HPGRIBHPSA-N", "inchi": "InChI=1S/C19H23NO2.C2H2O4/c1-20(2)17-13-21-19(22-14-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;3-1(4)2(5)6/h3-12,17-19H,13-14H2,1-2H3;(H,3,4)(H,5,6)/t17-,19-;", "smiles": "CN(C)[C@@H]1CO[C@H](OC1)C(c2ccccc2)c3ccccc3.OC(=O)C(=O)O"}, {"compound_id": 2321443, "pref_name": "LECITHIN", "inchikey": "RBAWEGYJSDPEHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20NO8P/c1-11(2,3)4-5-18-20(14,15)19-7-10(17-9-13)6-16-8-12/h8-10H,4-7H2,1-3H3", "smiles": "C[N+](C)(C)CCOP(=O)([O-])OCC(COC=O)OC=O"}, {"compound_id": 2125869, "pref_name": "ATOMOXETINE", "inchikey": "VHGCDTVCOLNTBX-QGZVFWFLSA-N", "inchi": "InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1", "smiles": "CNCC[C@@H](Oc1ccccc1C)c1ccccc1"}, {"compound_id": 3458449, "pref_name": "(2S)-2-AMINO-3-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)PHENYL]PROPANAMIDE", "inchikey": "SQNHIODFWCHGKP-RGURZIINSA-N", "inchi": "InChI=1S/C12H15N3O4S/c13-9(12(14)17)5-7-1-3-8(4-2-7)10-6-11(16)15-20(10,18)19/h1-4,9-10H,5-6,13H2,(H2,14,17)(H,15,16)/t9-,10?/m0/s1", "smiles": "N[C@@H](Cc1ccc(cc1)C2CC(=O)NS2(=O)=O)C(=O)N"}, {"compound_id": 3208762, "pref_name": "21-HYDROXYPREGNA-4,9(11),16-TRIENE-3,20-DIONE 21-ACETATE", "inchikey": "ZBULDJKFUGQBQC-PTRHGPIFSA-N", "inchi": "InChI=1S/C23H28O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7,9,12,17-18H,4-6,8,10-11,13H2,1-3H3/t17-,18-,22+,23-/m0/s1", "smiles": "CC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC12C"}, {"compound_id": 3444397, "pref_name": "(2R)-2-(4-HYDROXY-5,7-DIOXO-3,5,6,7-TETRAHYDRO-2H-FURO[2,3-F]ISOINDOL-2-YL)PROPANOIC ACID", "inchikey": "RVAJKUWZAXLXGY-AWGJQOPUSA-N", "inchi": "InChI=1S/C13H11NO6/c1-4(13(18)19)7-2-5-8(20-7)3-6-9(10(5)15)12(17)14-11(6)16/h3-4,7,15H,2H2,1H3,(H,18,19)(H,14,16,17)/t4-,7?/m1/s1", "smiles": "C[C@H](C1Cc2c(O)c3C(=O)NC(=O)c3cc2O1)C(=O)O"}, {"compound_id": 3252032, "pref_name": "N-(N-L-LEUCYLGLYCYL)-L-LEUCINE", "inchikey": "HYIFFZAQXPUEAU-QWRGUYRKSA-N", "inchi": "InChI=1/C14H27N3O4/c1-8(2)5-10(15)13(19)16-7-12(18)17-11(14(20)21)6-9(3)4/h8-11H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)", "smiles": "O=C(O)C(NC(=O)CNC(=O)C(N)CC(C)C)CC(C)C"}, {"compound_id": 3431690, "pref_name": "3-(6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZIN-3-YL)BENZAMIDE", "inchikey": "QKYNJTSAZMOLFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N6O/c17-16(23)11-3-1-2-10(4-11)14-7-19-15-8-18-13(9-22(14)15)12-5-20-21-6-12/h1-9H,(H2,17,23)(H,20,21)", "smiles": "NC(=O)c1cccc(c1)c2cnc3cnc(cn23)c4cn[nH]c4"}, {"compound_id": 3255623, "pref_name": "2,2-DIMETHYLHEPTANE", "inchikey": "PSABUFWDVWCFDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20/c1-5-6-7-8-9(2,3)4/h5-8H2,1-4H3", "smiles": "CCCCCC(C)(C)C"}, {"compound_id": 3237644, "pref_name": "FURAN-3,4-DICARBOXYLIC ACID", "inchikey": "SYLAFCZSYRXBJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)", "smiles": "OC(=O)c1cocc1C(=O)O"}, {"compound_id": 3233114, "pref_name": "OCTA-1,4-DIENE", "inchikey": "HYBLFDUGSBOMPI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14/c1-3-5-7-8-6-4-2/h3,7-8H,1,4-6H2,2H3", "smiles": "C=CCC=CCCC"}, {"compound_id": 3220739, "pref_name": "3-(ARABINOSYLOXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE", "inchikey": "BDCDNTVZSILEOY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2", "smiles": "O=C1C(OC2OC(CO)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4"}, {"compound_id": 3207845, "pref_name": "N-((((4-AMINOPHENYL)SULPHONYL)AMINO)IMINOMETHYL)ACETAMIDE", "inchikey": "UIYBBJNTRSQPLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N4O3S/c1-7(14)11-6-12-13-17(15,16)9-4-2-8(10)3-5-9/h2-6,13H,10H2,1H3,(H,11,12,14)", "smiles": "CC(=O)N=CNNS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 2126105, "pref_name": "CABOZANTINIB", "inchikey": "ONIQOQHATWINJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC"}, {"compound_id": 3448959, "pref_name": "2-ALLYL-1,4-DIETHOXYBENZENE", "inchikey": "QLVJLWGAUVNVPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-4-7-11-10-12(14-5-2)8-9-13(11)15-6-3/h4,8-10H,1,5-7H2,2-3H3", "smiles": "CCOc1ccc(OCC)c(CC=C)c1"}, {"compound_id": 3196145, "pref_name": "DIMETHYL (1-HYDROXYETHYL)PHOSPHONATE", "inchikey": "KZHGNHTVCUWRKR-UHFFFAOYSA-N", "inchi": "InChI=1/C4H11O4P/c1-4(5)9(6,7-2)8-3/h4-5H,1-3H3", "smiles": "O=P(OC)(OC)C(O)C"}, {"compound_id": 3217456, "pref_name": "AZASPIRACID 2", "inchikey": "FWMJPUBOGPIFOU-PKNBQFBNSA-N", "inchi": "InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,16,27-29,31-39,41-43,49,52-53H,5,10,12-15,17-25H2,1-4,6-8H3,(H,50,51)/b11-9+", "smiles": "CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(CC(C(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC(=CC(O9)/C=C/CCC(=O)O)C)C)O)O)C)C"}, {"compound_id": 3220358, "pref_name": "SORBITAN, TRIDOCOSANOATE", "inchikey": "XUUYBJNPVCJVFA-WMGILXABSA-N", "inchi": "InChI=1S/C72H138O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-68(74)78-66(64-73)71-72(80-70(76)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)67(65-77-71)79-69(75)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h66-67,71-73H,4-65H2,1-3H3/t66-,67+,71-,72-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3258495, "pref_name": "PEGORGOTEIN", "inchikey": "VJDVWBDSMDTODO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO4/c1-11-4-5-12-7(10)3-2-6(8)9/h2-5H2,1H3,(H2,8,9)", "smiles": "COCCOC(=O)CCC(N)=O"}, {"compound_id": 3248941, "pref_name": "2-(4-BROMO-3-HYDROXY-2-QUINOLYL)-N-[3-[[4-(DIBUTYLAMINO)-6-FLUORO-1,3,5-TRIAZIN-2-YL]OXY]PHENYL]-2,3-DIHYDRO-1,3-DIOXO-1H-INDENE-5-CARBOXAMIDE", "inchikey": "PHSBYTVTEQKYCH-UHFFFAOYSA-N", "inchi": "InChI=1/C36H32BrFN6O5/c1-3-5-16-44(17-6-4-2)35-41-34(38)42-36(43-35)49-22-11-9-10-21(19-22)39-33(48)20-14-15-23-25(18-20)31(46)27(30(23)45)29-32(47)28(37)24-12-7-8-13-26(24)40-29/h7-15,18-19,27,47H,3-6,16-17H2,1-2H3,(H,39,48)", "smiles": "O=C(NC=1C=CC=C(OC2=NC(F)=NC(=N2)N(CCCC)CCCC)C1)C3=CC=C4C(=O)C(C(=O)C4=C3)C5=NC=6C=CC=CC6C(Br)=C5O"}, {"compound_id": 3455909, "pref_name": "(R)-(-)-ETHYL 4-(2-BENZYLHEPTYLOXY)BENZOATE", "inchikey": "QPMHXSVXHQZZHR-HXUWFJFHSA-N", "inchi": "InChI=1S/C23H30O3/c1-3-5-7-12-20(17-19-10-8-6-9-11-19)18-26-22-15-13-21(14-16-22)23(24)25-4-2/h6,8-11,13-16,20H,3-5,7,12,17-18H2,1-2H3/t20-/m1/s1", "smiles": "CCCCC[C@@H](COc1ccc(cc1)C(=O)OCC)Cc2ccccc2"}, {"compound_id": 3438919, "pref_name": "(Z)-3-(2-CHLOROPHENYL)-2-PHENYL ACRYLIC ACID", "inchikey": "XRUILMSWZHTDSO-RAXLEYEMSA-N", "inchi": "InChI=1S/C15H11ClO2/c16-14-9-5-4-8-12(14)10-13(15(17)18)11-6-2-1-3-7-11/h1-10H,(H,17,18)/b13-10-", "smiles": "OC(=O)\\C(=C/c1ccccc1Cl)\\c2ccccc2"}, {"compound_id": 3251430, "pref_name": "A-CYCLOPROPYL-4-METHOXYBENZYL ALCOHOL", "inchikey": "BXGGHJJXFQJIDE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8,11-12H,2-3H2,1H3", "smiles": "OC(C1=CC=C(OC)C=C1)C2CC2"}, {"compound_id": 2321295, "pref_name": "EDICOTINIB", "inchikey": "BNVPFDRNGHMRJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)", "smiles": "CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1"}, {"compound_id": 3232162, "pref_name": "TIODONIUM CHLORIDE", "inchikey": "MVHPZGBKMLGXPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClIS/c11-8-3-5-9(6-4-8)12-10-2-1-7-13-10/h1-7H/q+1", "smiles": "[Cl-].Clc1ccc([I+]c2sccc2)cc1"}, {"compound_id": 3251170, "pref_name": "3-METHYLBUTAN-2-OL", "inchikey": "MXLMTQWGSQIYOW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3", "smiles": "OC(C)C(C)C"}, {"compound_id": 3233794, "pref_name": "ETHANOL, 2-(2-CHLOROETHOXY)-", "inchikey": "LECMBPWEOVZHKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9ClO2/c5-1-3-7-4-2-6/h6H,1-4H2", "smiles": "OCCOCCCl"}, {"compound_id": 3260067, "pref_name": "(3\u00df,5\u00df)-3-[(2,6-DIDEOXY-4--O-\u00df-D-GLUCOPYRANOSYL-\u00df-D-XYLO-HEXOPYRANOSYL)OXY]-5,14-DIHYDROXY-19-OXOCARD-20(22)-ENOLIDE", "inchikey": "KQBVSIZPUWODNU-ZJJDAITPSA-N", "inchi": "InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30+,31+,32-,33+,34+,35+/m1/s1", "smiles": "C[C@H]1O[C@H](C[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@H](CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)C7=CC(=O)OC7"}, {"compound_id": 3454570, "pref_name": "1-METHYL-3-OCTYLTIOMETHYLIMIDAZOLIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "RNIORMPTWVXRCD-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H25N2S.C8H6Cl2O3/c1-3-4-5-6-7-8-11-16-13-15-10-9-14(2)12-15;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h9-10,12H,3-8,11,13H2,1-2H3;1-3H,4H2,(H,11,12)/q+1;/p-1", "smiles": "CCCCCCCCSCn1cc[n+](C)c1.[O-]C(=O)COc2ccc(Cl)cc2Cl"}, {"compound_id": 3431888, "pref_name": "TRANS-N-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)-2-FLUOROPHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "SKBWQUPLWQUWPH-WGSAOQKQSA-N", "inchi": "InChI=1S/C29H31ClFN9O/c1-38-11-13-39(14-12-38)18-6-8-19(9-7-18)40-28-24(27(32)33-16-34-28)25(37-40)17-5-10-22(21(31)15-17)35-29-36-23-4-2-3-20(30)26(23)41-29/h2-5,10,15-16,18-19H,6-9,11-14H2,1H3,(H,35,36)(H2,32,33,34)/t18-,19-", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@H](CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)c(F)c4)c7c(N)ncnc37"}, {"compound_id": 3217400, "pref_name": "BENZENE, 1,2-DICHLORO-4-(DICHLOROMETHYL)-", "inchikey": "LLPBAWYATBAOQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,7H", "smiles": "ClC(Cl)c1cc(Cl)c(Cl)cc1"}, {"compound_id": 3236944, "pref_name": "ETHYLENEBIS(OXYETHYLENE) DINONANOATE", "inchikey": "UBQXQCCAPASFJR-UHFFFAOYSA-N", "inchi": "InChI=1/C24H46O6/c1-3-5-7-9-11-13-15-23(25)29-21-19-27-17-18-28-20-22-30-24(26)16-14-12-10-8-6-4-2/h3-22H2,1-2H3", "smiles": "O=C(OCCOCCOCCOC(=O)CCCCCCCC)CCCCCCCC"}, {"compound_id": 3433622, "pref_name": "(+/-)-TRANS-7-BROMO-8-HYDROXY-CIS-4,4-DIMETHYL-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "MPBDUEXPPMIGCC-LXGUWJNJSA-N", "inchi": "InChI=1S/C10H15BrO3/c1-10(2)6-4-7(11)8(12)3-5(6)9(13)14-10/h5-8,12H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1", "smiles": "CC1(C)OC(=O)[C@H]2C[C@@H](O)[C@H](Br)C[C@@H]12"}, {"compound_id": 3445682, "pref_name": "DAPHNOLINE", "inchikey": "AKGWXHYTRBFUAD-SXOMAYOGSA-N", "inchi": "InChI=1S/C35H36N2O6/c1-37-13-11-23-18-32(41-3)34(39)35-33(23)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-25-19-31(43-35)30(40-2)17-22(25)10-12-36-26/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/t26-,27+/m1/s1", "smiles": "COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6NCCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5O)cc4"}, {"compound_id": 3230032, "pref_name": "(2S)-[(TERT-BUTOXYCARBONYL)AMINO](3-HYDROXYTRICYCLO[3.3.1.1 3,7]DEC-1-YL)ACETIC ACID", "inchikey": "UKCKDSNFBFHSHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18-12(13(19)20)16-5-10-4-11(6-16)8-17(22,7-10)9-16/h10-12,22H,4-9H2,1-3H3,(H,18,21)(H,19,20)", "smiles": "CC(C)(C)OC(=O)NC(C(O)=O)C12CC3CC(CC(O)(C3)C1)C2"}, {"compound_id": 3460232, "pref_name": "1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-N-ETHYLIDENE-1H-BENZO[D]IMIDAZOL-5-AMINE", "inchikey": "QROWHOTZEVMHMR-KLCRIKRISA-N", "inchi": "InChI=1S/C27H27N7/c1-3-5-10-26-29-24-17-21(28-4-2)15-16-25(24)34(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27-30-32-33-31-27/h4,6-9,11-17H,3,5,10,18H2,1-2H3,(H,30,31,32,33)/b28-4+", "smiles": "CCCCc1nc2cc(ccc2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5)\\N=C\\C"}, {"compound_id": 3438856, "pref_name": "4-[9-(3,4-DIMETHOXY-PHENYL)-8-IMINO-7-PHENYL-6-THIOXO-5,7,8,9-TETRAHYDRO-6H-4-OXA-1-THIA-3,5,7-TRIAZA-CYCLOPENTA[B]NAPHTHALEN-2-YLAMINO]-BENZENESULFONAMIDE", "inchikey": "RODOOKGNNLSQMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N6O5S3/c1-37-19-13-8-15(14-20(19)38-2)21-22-24(29)34(17-6-4-3-5-7-17)28(40)33-25(22)39-26-23(21)41-27(32-26)31-16-9-11-18(12-10-16)42(30,35)36/h3-14,21,29H,1-2H3,(H,31,32)(H,33,40)(H2,30,35,36)", "smiles": "COc1ccc(cc1OC)C2C3=C(NC(=S)N(C3=N)c4ccccc4)Oc5nc(Nc6ccc(cc6)S(=O)(=O)N)sc25"}, {"compound_id": 3245541, "pref_name": "2-PROPYLHEPTYL ALCOHOL, 6 EO", "inchikey": "PKDNVFAMBMJWMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O7/c1-3-5-6-7-9-22(8-4-2)29-21-20-28-19-18-27-17-16-26-15-14-25-13-12-24-11-10-23/h22-23H,3-21H2,1-2H3", "smiles": "CCCCCCC(OCCOCCOCCOCCOCCOCCO)CCC"}, {"compound_id": 3212476, "pref_name": "SCOPINAST", "inchikey": "JRXHLMMVJSXXHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H31F2NO5/c1-37-28-19-21-3-12-30(35)39-27(21)20-29(28)38-18-2-15-34-16-13-24(14-17-34)31(36,22-4-8-25(32)9-5-22)23-6-10-26(33)11-7-23/h3-12,19-20,24,36H,2,13-18H2,1H3", "smiles": "COc1cc2C=CC(=O)Oc2cc1OCCCN3CCC(CC3)C(O)(c4ccc(F)cc4)c5ccc(F)cc5"}, {"compound_id": 3257841, "pref_name": "CYCLOPENTA(C)PYRAN-7-CARBOXALDEHYDE, 4-METHYL-", "inchikey": "IHEBZQKYPSMVBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c1-7-5-12-6-10-8(4-11)2-3-9(7)10/h2-6H,1H3", "smiles": "CC1=COC=C2C(C=O)=CC=C12"}, {"compound_id": 3201207, "pref_name": "4-SEC-BUTYLANILINE", "inchikey": "NVVVQTNTLIAISI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15N/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8H,3,11H2,1-2H3", "smiles": "NC1=CC=C(C=C1)C(C)CC"}, {"compound_id": 3427298, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(3-NITROBENZYLTHIO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "AOWXOHHSFCOOOB-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-2-1-3-10(4-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4cccc(c4)[N+](=O)[O-])ncnc23"}, {"compound_id": 3428697, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-4-METHYL-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "TWWMMJNXESIJKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O2/c1-13-8-9-15-12-14-6-4-5-7-16(14)19-18(15)17(13)20(24)23(21(19)25)11-10-22(2)3/h4-9,12H,10-11H2,1-3H3", "smiles": "CN(C)CCN1C(=O)c2c(C)ccc3cc4ccccc4c(C1=O)c23"}, {"compound_id": 3249919, "pref_name": "BENZENESULFONAMIDE, 2-AMINO-N,N,4-TRIMETHYL-", "inchikey": "UVRANZYRVDBFIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O2S/c1-7-4-5-9(8(10)6-7)14(12,13)11(2)3/h4-6H,10H2,1-3H3", "smiles": "CN(C)S(=O)(=O)c1c(N)cc(C)cc1"}, {"compound_id": 3460804, "pref_name": "5,6-DIPHENYL-7-P-TOLYLBENZO[H][1,2,4]TRIAZOLO[3,4-A][2,6]NAPHTHYRIDIN-3(2H)-THIONE", "inchikey": "SWUOOOKORMXLPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H22N4S/c1-20-16-18-22(19-17-20)29-28-26(21-10-4-2-5-11-21)30(23-12-6-3-7-13-23)36-31(34-35-32(36)37)27(28)24-14-8-9-15-25(24)33-29/h2-19H,1H3,(H,35,37)", "smiles": "Cc1ccc(cc1)c2nc3ccccc3c4C5=NNC(=S)N5C(=C(c6ccccc6)c24)c7ccccc7"}, {"compound_id": 3221561, "pref_name": "NIRVANOL (N-DEMETHYLMEPHENYTOIN", "inchikey": "LZFIVJCLUUNXKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O3/c1-2-11(9(15)12-10(16)13-11)7-3-5-8(14)6-4-7/h3-6,14H,2H2,1H3,(H2,12,13,15,16)", "smiles": "CCC1(c2ccc(cc2)O)C(=NC(=N1)O)O"}, {"compound_id": 3241463, "pref_name": "2,3-DIISOPROPYLNAPHTHALENE", "inchikey": "VHLCCRACDZFEFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20/c1-11(2)15-9-13-7-5-6-8-14(13)10-16(15)12(3)4/h5-12H,1-4H3", "smiles": "CC(C)c1cc2ccccc2cc1C(C)C"}, {"compound_id": 3196733, "pref_name": "(2S,3S,4S,5R)-6-[[(2R)-1-(2,6-DIMETHYLPHENOXY)PROPAN-2-YL]AMINO]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "XXMULGPNDWROEN-SRUJRSLGSA-N", "inchi": "InChI=1S/C17H25NO8/c1-8-5-4-6-9(2)14(8)24-7-10(3)18-26-17-13(21)11(19)12(20)15(25-17)16(22)23/h4-6,10-13,15,17-21H,7H2,1-3H3,(H,22,23)/t10-,11+,12+,13-,15+,17?/m1/s1", "smiles": "Cc1cccc(C)c1OC[C@@H](C)NOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3453286, "pref_name": "5-(DIMETHYLAMINO)-2-(3-NITROPHENYL)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "QVKKKYLCYKPIKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O2S2/c1-15(2)12-7-19-13(9-14,20-8-12)10-4-3-5-11(6-10)16(17)18/h3-6,12H,7-8H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3259029, "pref_name": "17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE 21-(HYDROGEN SUCCINATE)", "inchikey": "IMWBZDUOZWSUQI-UHFFFAOYSA-N", "inchi": "InChI=1/C25H30O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-17,22,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)", "smiles": "O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CCC4(O)C(=O)COC(=O)CCC(=O)O)C"}, {"compound_id": 3224750, "pref_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-NONADECAFLUORO-11-IODOUNDECANE", "inchikey": "UXFIGGWFHDAMOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H4F19I/c12-3(13,1-2-31)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)30/h1-2H2", "smiles": "C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3434306, "pref_name": "(E)-13-(2-(4-CHLORO-2-METHYLPHENOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "ZIYBTEMPVFGHEJ-YYADALCUSA-N", "inchi": "InChI=1S/C24H34ClNO5/c1-19-17-20(25)14-15-22(19)30-18-24(28)31-26-21-11-8-6-4-2-3-5-7-9-13-23(27)29-16-10-12-21/h14-15,17H,2-13,16,18H2,1H3/b26-21+", "smiles": "Cc1cc(Cl)ccc1OCC(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3259927, "pref_name": "CIOTERONEL", "inchikey": "KDULJHFMZBRAHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O2/c1-3-15(18-2)7-5-4-6-12-8-9-13-10-14(17)11-16(12)13/h12-13,15-16H,3-11H2,1-2H3", "smiles": "CCC(CCCCC1CCC2CC(=O)CC12)OC"}, {"compound_id": 2124460, "pref_name": "LEVAMISOLE HYDROCHLORIDE", "inchikey": "LAZPBGZRMVRFKY-HNCPQSOCSA-N", "inchi": "InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H/t10-;/m1./s1", "smiles": "Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1"}, {"compound_id": 3247560, "pref_name": "TETRACHLOROPHTHALIC ACID", "inchikey": "WZHHYIOUKQNLQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)", "smiles": "Clc1c(c(c(Cl)c(Cl)c1Cl)C(=O)O)C(=O)O"}, {"compound_id": 3244634, "pref_name": "SODIUM 2-METHYL-4-NITROBENZENESULPHONATE", "inchikey": "CFPQAKXLVBEBCZ-UHFFFAOYSA-M", "inchi": "InChI=1/C7H7NO5S.Na/c1-5-4-6(8(9)10)2-3-7(5)14(11,12)13;/h2-4H,1H3,(H,11,12,13);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(C(=C1)C)S(=O)(=O)[O-]"}, {"compound_id": 3251489, "pref_name": "HYDRAZINECARBOXAMIDE, N,N-DIPHENYL-", "inchikey": "VVVFQQJJJRFDTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O/c14-15-13(17)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2,(H,15,17)", "smiles": "NNC(=O)N(c1ccccc1)c1ccccc1"}, {"compound_id": 3232345, "pref_name": "4,11-DIAMINO-2-(3-(2-PHENOXYETHOXY)PROPYL)-1H-NAPHTH(2,3-F)ISOINDOLE-1,3,5,10(2H)-TETRONE", "inchikey": "JRSHBBFKDLXHGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N3O6/c28-22-18-19(25(32)17-10-5-4-9-16(17)24(18)31)23(29)21-20(22)26(33)30(27(21)34)11-6-12-35-13-14-36-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14,28-29H2", "smiles": "Nc1c2c(=O)n(CCCOCCOc3ccccc3)c(=O)c2c(N)c2c1c(=O)c1ccccc1c2=O"}, {"compound_id": 3235287, "pref_name": "DI(2-ETHYLHEXYL)PHTHALATE  (DEHP)", "inchikey": "BJQHLKABXJIVAM-UHFFFAOYSA-N", "inchi": "InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC"}, {"compound_id": 3260846, "pref_name": "5-ETHYL-5-METHYLHEPTAN-1-OL", "inchikey": "TYFNQJAGNXQNCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O/c1-4-10(3,5-2)8-6-7-9-11/h11H,4-9H2,1-3H3", "smiles": "CCC(C)(CC)CCCCO"}, {"compound_id": 3223019, "pref_name": "4-CHLORO-2-CYANOPYRIDINE", "inchikey": "DYEZRXLVZMZHQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2/c7-5-1-2-9-6(3-5)4-8/h1-3H", "smiles": "Clc1ccnc(c1)C#N"}, {"compound_id": 3262058, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 24 EO", "inchikey": "KLMYUOSOIBTRBJ-OUKQBFOZSA-N", "inchi": "InChI=1S/C66H133NO24/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-68-21-23-70-25-27-72-29-31-74-33-35-76-37-39-78-41-43-80-45-47-82-49-51-84-53-55-86-57-59-88-61-63-90-65-66-91-64-62-89-60-58-87-56-54-85-52-50-83-48-46-81-44-42-79-40-38-77-36-34-75-32-30-73-28-26-71-24-22-69-20-18-67/h12-13H,2-11,14-67H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3218780, "pref_name": "PROPYL ETHER", "inchikey": "POLCUAVZOMRGSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3", "smiles": "CCCOCCC"}, {"compound_id": 3199899, "pref_name": "MONO-N-OCTYLTIN SULPHIDE", "inchikey": "VGEWTSWICVAVDT-UHFFFAOYSA-N", "inchi": "InChI=1S/2C8H17.3S.2Sn/c2*1-3-5-7-8-6-4-2;;;;;/h2*1,3-8H2,2H3;;;;;", "smiles": "CCCCCCCC[Sn](=S)S[Sn](=S)CCCCCCCC"}, {"compound_id": 3214082, "pref_name": "1,2,9-TRICHLORODIBENZOFURAN", "inchikey": "ICTXINQOXPMQPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-2-1-3-8-10(6)11-9(16-8)5-4-7(14)12(11)15/h1-5H", "smiles": "ClC1=C2C(OC3=CC=C(Cl)C(Cl)=C23)=CC=C1"}, {"compound_id": 3260629, "pref_name": "3-PHENOXYPROPYLENE DI(ACETATE)", "inchikey": "MFUHTALWGBAVOL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O5/c1-10(14)16-8-13(18-11(2)15)9-17-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3", "smiles": "O=C(OCC(OC(=O)C)COC=1C=CC=CC1)C"}, {"compound_id": 3427337, "pref_name": "(9-BENZYL-8-METHOXY-9H-PURIN-6-YL)-DIMETHYL-AMINE ", "inchikey": "ONAUTPMKWNGQBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5O/c1-19(2)13-12-14(17-10-16-13)20(15(18-12)21-3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3", "smiles": "COc1nc2c(ncnc2n1Cc3ccccc3)N(C)C"}, {"compound_id": 3201529, "pref_name": "BENZYL ALCOHOL, P-NITRO-, BENZOATE", "inchikey": "CRTADXBPEXSZLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO4/c16-14(12-4-2-1-3-5-12)19-10-11-6-8-13(9-7-11)15(17)18/h1-9H,10H2", "smiles": "[O-][N+](=O)c1ccc(COC(=O)c2ccccc2)cc1"}, {"compound_id": 3202865, "pref_name": "25-HYDROXYCHOLEST-5-EN-3\u00df-YL ACETATE", "inchikey": "DSBZSDSUGSYUHV-HSIBUNQISA-N", "inchi": "InChI=1/C29H48O3/c1-19(8-7-15-27(3,4)31)24-11-12-25-23-10-9-21-18-22(32-20(2)30)13-16-28(21,5)26(23)14-17-29(24,25)6/h9,19,22-26,31H,7-8,10-18H2,1-6H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(O)(C)C)C2(C)CC1)C"}, {"compound_id": 2318978, "pref_name": "BUTALBITAL", "inchikey": "UZVHFVZFNXBMQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)", "smiles": "C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O"}, {"compound_id": 3434316, "pref_name": "(E/Z)-13-(2-(3-NITROPHENOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "LVMOPLFCFOUDKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N2O7/c26-22-15-8-6-4-2-1-3-5-7-11-19(12-10-16-30-22)24-32-23(27)18-31-21-14-9-13-20(17-21)25(28)29/h9,13-14,17H,1-8,10-12,15-16,18H2", "smiles": "[O-][N+](=O)c1cccc(OCC(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2)c1"}, {"compound_id": 3217243, "pref_name": "2-METHYL-1-NAPHTHALENEACETIC ACID", "inchikey": "GQHUFHPHBHEKSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13(14)15/h2-7H,8H2,1H3,(H,14,15)", "smiles": "Cc1ccc2ccccc2c1CC(=O)O"}, {"compound_id": 3205475, "pref_name": "POLY(FORMALDEHYDE-CO-4-OCTYLPHENOL)", "inchikey": "ZLSPCFYPYRYKNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O.CH2O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;1-2/h9-12,15H,2-8H2,1H3;1H2", "smiles": "C=O.CCCCCCCCC1=CC=C(O)C=C1"}, {"compound_id": 3442798, "pref_name": "2(S)-N-[3'-(ACETYLTHIO)-1'-OXOPROPYL]-4-ALPHA(S)-(PHENYLMETHYL)PYROGLUTAMICACID", "inchikey": "HQRMSPPUAWPQMJ-KBPBESRZSA-N", "inchi": "InChI=1S/C17H19NO5S/c1-11(19)24-8-7-15(20)18-14(17(22)23)10-13(16(18)21)9-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,22,23)/t13-,14-/m0/s1", "smiles": "CC(=O)SCCC(=O)N1[C@@H](C[C@H](Cc2ccccc2)C1=O)C(=O)O"}, {"compound_id": 3241172, "pref_name": "NONADECAN-1-OL", "inchikey": "XGFDHKJUZCCPKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h20H,2-19H2,1H3", "smiles": "OCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3201494, "pref_name": "MENTHYL ANTHRANILATE", "inchikey": "SOXAGEOHPCXXIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10,18H2,1-3H3", "smiles": "CC(C)C1CCC(C)CC1OC(=O)c1ccccc1N"}, {"compound_id": 3243151, "pref_name": "CITRIC ACID, POTASSIUM SALT", "inchikey": "WKZJASQVARUVAW-UHFFFAOYSA-M", "inchi": "InChI=1/C6H8O7.K/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+1/p-1", "smiles": "[K+].OC(=O)CC(O)(CC(=O)[O-])C(=O)O"}, {"compound_id": 3243734, "pref_name": "CARPINDOLOL", "inchikey": "SJYFDORQYYEJLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28N2O4/c1-12(2)25-18(23)16-9-14-15(21-16)7-6-8-17(14)24-11-13(22)10-20-19(3,4)5/h6-9,12-13,20-22H,10-11H2,1-5H3", "smiles": "CC(C)OC(=O)c1[nH]c2cccc(OCC(O)CNC(C)(C)C)c2c1"}, {"compound_id": 3456354, "pref_name": "1-(2-(5-CHLOROBENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "GPKSUCRXLAPVQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN2OS/c1-13-12-24(19(25)18(13)14-7-5-4-6-8-14)21(2,3)20-23-16-11-15(22)9-10-17(16)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3cc(Cl)ccc3s2)c4ccccc4"}, {"compound_id": 3261030, "pref_name": "6-AZIDO-6-DEOXY-D-GALACTOSE", "inchikey": "XPWJCEDWBMTRLN-DPYQTVNSSA-N", "inchi": "InChI=1S/C6H12N3O5/c7-9-8-1-3(11)5(13)6(14)4(12)2-10/h2-7,11-14H,1H2/q+1/t3-,4+,5+,6-/m1/s1", "smiles": "O[C@H](CN=[N+]=[N-])[C@H](O)[C@H](O)[C@@H](O)C=O"}, {"compound_id": 3434236, "pref_name": "2-(ETHYLSULFONYL)-5-P-TOLYL-1,3,4-OXADIAZOLE", "inchikey": "VJMRGOQWRDOICY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O3S/c1-3-17(14,15)11-13-12-10(16-11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3", "smiles": "CCS(=O)(=O)c1oc(nn1)c2ccc(C)cc2"}, {"compound_id": 3427346, "pref_name": "METHYL 3-((8-BROMO-6-(DIMETHYLAMINO)-9H-PURIN-9-YL)METHYL)PHENYLCARBAMATE ", "inchikey": "NNVRXEUTOBFJHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17BrN6O2/c1-22(2)13-12-14(19-9-18-13)23(15(17)21-12)8-10-5-4-6-11(7-10)20-16(24)25-3/h4-7,9H,8H2,1-3H3,(H,20,24)", "smiles": "COC(=O)Nc1cccc(Cn2c(Br)nc3c(ncnc23)N(C)C)c1"}, {"compound_id": 3261605, "pref_name": "1-HEXYL-3-METHYLINDAN", "inchikey": "MJJKSTMTILBLCF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24/c1-3-4-5-6-9-14-12-13(2)15-10-7-8-11-16(14)15/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C(C)CC2CCCCCC"}, {"compound_id": 3257473, "pref_name": "(Z)-4-[2-[(4-AMINO-4-CARBOXYBUTANOYL)AMINO]-3-(CARBOXYMETHYLAMINO)-3-OXOPROPYL]SULFANYL-4-(7H-PURIN-6-YLSULFANYL)BUT-2-EN-2-OLATE", "inchikey": "FICKONRFBIVKSW-WTKPLQERSA-M", "inchi": "InChI=1S/C19H25N7O7S2/c1-9(27)4-14(35-18-15-16(23-7-22-15)24-8-25-18)34-6-11(17(31)21-5-13(29)30)26-12(28)3-2-10(20)19(32)33/h4,7-8,10-11,14,27H,2-3,5-6,20H2,1H3,(H,21,31)(H,26,28)(H,29,30)(H,32,33)(H,22,23,24,25)/p-1/b9-4-", "smiles": "C/C(=C/C(SCC(C(=NCC(=O)O)O)N=C(CCC(C(=O)O)N)O)Sc1c2c([nH]cn2)ncn1)/[O-]"}, {"compound_id": 3229399, "pref_name": "[3-(4-DODECYLPHENOXY)-2-HYDROXYPROPYL]TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "QJSUWTKXJNVMQU-UHFFFAOYSA-M", "inchi": "InChI=1/C24H44NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-22-16-18-24(19-17-22)27-21-23(26)20-25(2,3)4;/h16-19,23,26H,5-15,20-21H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].OC(COC1=CC=C(C=C1)CCCCCCCCCCCC)C[N+](C)(C)C"}, {"compound_id": 3227561, "pref_name": "4-(ACETYLAMINO)BENZENESULFONYL CHLORIDE", "inchikey": "GRDXCFKBQWDAJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)", "smiles": "CC(=O)Nc1ccc(cc1)S(Cl)(=O)=O"}, {"compound_id": 3199614, "pref_name": "5-[[[(METHYLAMINO)CARBONYL]OXY]METHYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]OXAZOLIDIN-2-ONE", "inchikey": "FLAVTWMQYKSKOG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13F3N2O4/c1-17-11(19)21-7-10-6-18(12(20)22-10)9-4-2-3-8(5-9)13(14,15)16/h2-5,10H,6-7H2,1H3,(H,17,19)", "smiles": "O=C(OCC1OC(=O)N(C2=CC=CC(=C2)C(F)(F)F)C1)NC"}, {"compound_id": 3214111, "pref_name": "MC-FA", "inchikey": "CQSVGARFVXWFCH-MGMRBZFQSA-N", "inchi": "InChI=1S/C49H65N7O12/c1-27(24-28(2)39(68-9)26-35-18-14-11-15-19-35)20-21-36-29(3)42(58)53-37(48(64)65)22-23-40(57)56(8)33(7)46(62)51-32(6)45(61)54-38(25-34-16-12-10-13-17-34)47(63)55-41(49(66)67)30(4)43(59)50-31(5)44(60)52-36/h10-21,24,28-32,36-39,41H,7,22-23,25-26H2,1-6,8-9H3,(H,50,59)(H,51,62)(H,52,60)(H,53,58)(H,54,61)(H,55,63)(H,64,65)(H,66,67)/b21-20+,27-24+/t28-,29-,30-,31-,32+,36-,37+,38-,39-,41+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3441817, "pref_name": "FLAVONE-7-O-[6-ACYL]-GLUCOSIDE", "inchikey": "IOUNSMJYMDTOGK-XNBWIAOKSA-N", "inchi": "InChI=1S/C23H22O8/c1-12(24)9-19-20(26)21(27)22(28)23(31-19)29-14-7-8-15-16(25)11-17(30-18(15)10-14)13-5-3-2-4-6-13/h2-8,10-11,19-23,26-28H,9H2,1H3/t19-,20-,21+,22-,23-/m1/s1", "smiles": "CC(=O)C[C@H]1O[C@@H](Oc2ccc3C(=O)C=C(Oc3c2)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3242558, "pref_name": "PICLORAM", "inchikey": "NQQVFXUMIDALNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)", "smiles": "Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl"}, {"compound_id": 3235687, "pref_name": "DIETHYLENE GLYCOL MONOVINYL ETHER", "inchikey": "WULAHPYSGCVQHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-2-8-5-6-9-4-3-7/h2,7H,1,3-6H2", "smiles": "OCCOCCOC=C"}, {"compound_id": 3219171, "pref_name": "1-OCTYL-2-PYRROLIDONE", "inchikey": "WPPOGHDFAVQKLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3", "smiles": "CCCCCCCCN1CCCC1=O"}, {"compound_id": 3452831, "pref_name": "(2S)-2-({[4-HYDROXY-7-(TRIFLUOROMETHYL)-3-QUINOLYL]CARBONYL}AMINO)-3-PHENYL PROPANOICACID", "inchikey": "LHMPMAVHDPNAHI-INIZCTEOSA-N", "inchi": "InChI=1S/C20H15F3N2O4/c21-20(22,23)12-6-7-13-15(9-12)24-10-14(17(13)26)18(27)25-16(19(28)29)8-11-4-2-1-3-5-11/h1-7,9-10,16H,8H2,(H,24,26)(H,25,27)(H,28,29)/t16-/m0/s1", "smiles": "OC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnc3cc(ccc3c2O)C(F)(F)F"}, {"compound_id": 3211011, "pref_name": "2'-HYDROXY-4',5'-DIMETHYLACETOPHENONE", "inchikey": "YXVSURZEXVMUAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-6-4-9(8(3)11)10(12)5-7(6)2/h4-5,12H,1-3H3", "smiles": "CC(=O)c1cc(C)c(C)cc1O"}, {"compound_id": 3239875, "pref_name": "ALLYLOXYTRIMETHYLSILANE", "inchikey": "MNMVKGDEKPPREK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14OSi/c1-5-6-7-8(2,3)4/h5H,1,6H2,2-4H3", "smiles": "O(CC=C)[Si](C)(C)C"}, {"compound_id": 3237058, "pref_name": "NIFLUMIC ACID MET 6 -178", "inchikey": "KYIOVQZVBFQNEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O6/c7-2-1-12-5(6(10)11)4(9)3(2)8/h2-5,7-9H,1H2,(H,10,11)", "smiles": "C1C(O)C(O)C(O)C(C(O)=O)O1"}, {"compound_id": 3429361, "pref_name": "2-(4-((4'-CHLORO-4-(MORPHOLINE-4-CARBONYL)BIPHENYL-2-YL)METHOXY)-2-FLUOROPHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "MSIXHHQWTQNSCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H35ClFN3O5/c39-28-10-6-24(7-11-28)31-13-8-25(37(44)42-16-18-47-19-17-42)20-27(31)23-48-30-12-14-32(33(40)22-30)36-41-34-21-26(38(45)46)9-15-35(34)43(36)29-4-2-1-3-5-29/h6-15,20-22,29H,1-5,16-19,23H2,(H,45,46)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4cc(ccc4c5ccc(Cl)cc5)C(=O)N6CCOCC6)cc3F)n2C7CCCCC7"}, {"compound_id": 3254158, "pref_name": "3,3'-IMINOBISPHENOL", "inchikey": "JSQGOXTYKZBABW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c14-11-5-1-3-9(7-11)13-10-4-2-6-12(15)8-10/h1-8,13-15H", "smiles": "Oc1cc(Nc2cc(O)ccc2)ccc1"}, {"compound_id": 3442939, "pref_name": "4-(1H-BENZO[G]PYRAZOLO[3,4-B]QUINOLINE-3-YLAZO)-5-METHYL-2-P-TOLYL-2,4-DIHYDRO PYRAZOL-3-ONE", "inchikey": "ZMDIWHOQYWYTCU-ORIPQNMZSA-N", "inchi": "InChI=1S/C25H19N7O/c1-14-7-9-19(10-8-14)32-25(33)22(15(2)31-32)27-29-24-20-12-18-11-16-5-3-4-6-17(16)13-21(18)26-23(20)28-30-24/h3-13,22H,1-2H3,(H,26,28,30)/b29-27+", "smiles": "CC1=NN(C(=O)C1N=Nc2n[nH]c3nc4cc5ccccc5cc4cc23)c6ccc(C)cc6"}, {"compound_id": 3257277, "pref_name": "3-CHLORODIPHENYLAMINE", "inchikey": "OHHIBZKYXJDQEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClN/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H", "smiles": "Clc1cc(Nc2ccccc2)ccc1"}, {"compound_id": 3207213, "pref_name": "SODIUM OCTANOATE", "inchikey": "BYKRNSHANADUFY-UHFFFAOYSA-M", "inchi": "InChI=1/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1", "smiles": "[Na+].CCCCCCCC(=O)[O-]"}, {"compound_id": 3426691, "pref_name": "VALERIC ACID", "inchikey": "NQPDZGIKBAWPEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)", "smiles": "CCCCC(=O)O"}, {"compound_id": 3202856, "pref_name": "TRISODIUM ANTHRA[2,1,9-MNA]NAPHTH[2,3-H]ACRIDINE-5,10,15-TRIYL TRIS(SULPHATE)", "inchikey": "YTDLEQOJLBILDS-UHFFFAOYSA-K", "inchi": "InChI=1/C31H17NO12S3.3Na/c33-45(34,35)42-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(44-47(39,40)41)21-8-4-3-7-20(21)30(23)43-46(36,37)38;;;/h1-14H,(H,33,34,35)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])OC1=C2C=CC=CC2=C(OS(=O)(=O)[O-])C=3C=4N=C5C=CC6=C7C=CC=CC7=C(OS(=O)(=O)[O-])C8=CC=C(C4C=CC13)C5=C86"}, {"compound_id": 3194547, "pref_name": "N-DODECYLTIN S,S,S- TRIS(ISOOCTYLMERCAPTOACETATE)", "inchikey": "BRTAUCXEBFNCRH-UHFFFAOYSA-K", "inchi": 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"inchi": "InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)CC(=O)CC(C)C"}, {"compound_id": 3198524, "pref_name": "N-BENZYLOXYCARBONYL-BETA-ALANINE", "inchikey": "GEVGRLPYQJTKKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c13-10(14)6-7-12-11(15)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,15)(H,13,14)", "smiles": "C1=CC=C(C=C1)COC(=O)NCCC(=O)O"}, {"compound_id": 3242640, "pref_name": "1,3-DIAZETIDINE-2,4-DIONE, 1,3-BIS[4-[(4-ISOCYANATOPHENYL)METHYL]PHENYL]-", "inchikey": "ARRNPOPZVLSDGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20N4O4/c35-19-31-25-9-1-21(2-10-25)17-23-5-13-27(14-6-23)33-29(37)34(30(33)38)28-15-7-24(8-16-28)18-22-3-11-26(12-4-22)32-20-36/h1-16H,17-18H2", "smiles": "O=C=Nc1ccc(Cc2ccc(cc2)N2C(=O)N(C2=O)c2ccc(Cc3ccc(cc3)N=C=O)cc2)cc1"}, {"compound_id": 3261996, "pref_name": "BENZOIC ACID, 4-HYDROXY-, 1,1'-(1,4-PHENYLENE) ESTER", "inchikey": "WDNYOQDNYCWKPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O6/c21-15-5-1-13(2-6-15)19(23)25-17-9-11-18(12-10-17)26-20(24)14-3-7-16(22)8-4-14/h1-12,21-22H", "smiles": "Oc1ccc(cc1)C(=O)Oc1ccc(OC(=O)c2ccc(O)cc2)cc1"}, {"compound_id": 3236444, "pref_name": "1,5,8,12-TETRAKIS[4,6-BIS(N-BUTYL-N-1,2,2,6,6-PENTAMETHYL-4-PIPERIDYLAMINO)-1,3,5-TRIAZIN-2-YL]-1,5,8,12-TETRAAZADODECANE", "inchikey": "OWXXKGVQBCBSFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C132H250N32/c1-49-57-71-157(97-81-117(9,10)147(41)118(11,12)82-97)109-135-105(136-110(143-109)158(72-58-50-2)98-83-119(13,14)148(42)120(15,16)84-98)133-67-65-69-155(107-139-113(161(75-61-53-5)101-89-125(25,26)151(45)126(27,28)90-101)145-114(140-107)162(76-62-54-6)102-91-127(29,30)152(46)128(31,32)92-102)79-80-156(108-141-115(163(77-63-55-7)103-93-129(33,34)153(47)130(35,36)94-103)146-116(142-108)164(78-64-56-8)104-95-131(37,38)154(48)132(39,40)96-104)70-66-68-134-106-137-111(159(73-59-51-3)99-85-121(17,18)149(43)122(19,20)86-99)144-112(138-106)160(74-60-52-4)100-87-123(21,22)150(44)124(23,24)88-100/h97-104H,49-96H2,1-48H3,(H,133,135,136,143)(H,134,137,138,144)", "smiles": "CCCCN(C1CC(C)(C)N(C)C(C)(C)C1)c1nc(NCCCN(CCN(CCCNc2nc(nc(n2)N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)c2nc(nc(n2)N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)c2nc(nc(n2)N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)nc(n1)N(CCCC)C1CC(C)(C)N(C)C(C)(C)C1"}, {"compound_id": 3201478, "pref_name": "1H-INDOLE, 2-METHYL-1-OCTYL-", "inchikey": "MOVCYDNEZZZSLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N/c1-3-4-5-6-7-10-13-18-15(2)14-16-11-8-9-12-17(16)18/h8-9,11-12,14H,3-7,10,13H2,1-2H3", "smiles": "CCCCCCCCn1c(C)cc2c1cccc2"}, {"compound_id": 3201360, "pref_name": "METHYL 3-OXOOCTADECANOATE", "inchikey": "UKKQXJNTICLENY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19(21)22-2/h3-17H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)CC(=O)OC"}, {"compound_id": 3213163, "pref_name": "4,4'-[CARBONYLBIS[IMINO(1-HYDROXY-3-SULPHONAPHTHALENE-6,2-DIYL)AZO]]DIBENZOIC ACID", "inchikey": "WMIJIYVKKKOTGP-UHFFFAOYSA-N", "inchi": "InChI=1/C35H24N6O13S2/c42-31-25-11-9-23(13-19(25)15-27(55(49,50)51)29(31)40-38-21-5-1-17(2-6-21)33(44)45)36-35(48)37-24-10-12-26-20(14-24)16-28(56(52,53)54)30(32(26)43)41-39-22-7-3-18(4-8-22)34(46)47/h1-16,42-43H,(H,44,45)(H,46,47)(H2,36,37,48)(H,49,50,51)(H,52,53,54)", "smiles": "OC(=O)c1ccc(cc1)N=Nc3c(cc2cc(ccc2c3O)NC(=O)Nc4ccc6c(c4)cc(c(N=Nc5ccc(cc5)C(O)=O)c6O)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3194235, "pref_name": "2,3,3-TRIFLUOROACRYLOYL FLUORIDE", "inchikey": "SJGGAMMXIZFWSF-UHFFFAOYSA-N", "inchi": "InChI=1/C3F4O/c4-1(2(5)6)3(7)8", "smiles": "O=C(F)C(F)=C(F)F"}, {"compound_id": 3450289, "pref_name": "2-METHYL-N-(2-(4-METHYLPENTAN-2-YL)THIOPHEN-3-YL)-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE", "inchikey": "WTZRRSCDVUOMJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2S2/c1-10(2)9-11(3)14-13(5-7-20-14)17-16(18)15-12(4)19-6-8-21-15/h5,7,10-11H,6,8-9H2,1-4H3,(H,17,18)", "smiles": "CC(C)CC(C)c1sccc1NC(=O)C2=C(C)OCCS2"}, {"compound_id": 3459972, "pref_name": "6-CHLORO-2-OXO-3-(PYRIDIN-3-YL)-2H-CHROMEN-7-YL DIMETHYLCARBAMATE", "inchikey": "AXJVSXYXLBXCJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O4/c1-20(2)17(22)24-15-8-14-11(7-13(15)18)6-12(16(21)23-14)10-4-3-5-19-9-10/h3-9H,1-2H3", "smiles": "CN(C)C(=O)Oc1cc2OC(=O)C(=Cc2cc1Cl)c3cccnc3"}, {"compound_id": 3453595, "pref_name": "(Z)-2,6-DIFLUORO-N-(OXAZOLIDIN-2-YLIDENE)ANILINE", "inchikey": "KBTQOCSBXYUDFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8F2N2O/c10-6-2-1-3-7(11)8(6)13-9-12-4-5-14-9/h1-3H,4-5H2,(H,12,13)", "smiles": "Fc1cccc(F)c1\\N=C/2\\NCCO2"}, {"compound_id": 3259373, "pref_name": "C17, 2 EO CARBOXYMETHYLATED ACID", "inchikey": "BDMORUZEDWIXPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-19-25-20-21(22)23/h2-20H2,1H3,(H,22,23)", "smiles": "O=C(O)COCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3234920, "pref_name": "(6R-TRANS)-7-AMINO-8-OXO-3-[[[1-(SULPHOMETHYL)-1H-TETRAZOL-5-YL]THIO]METHYL]-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "ATMROFNURATUIQ-XNCJUZBTSA-N", "inchi": "InChI=1/C10H12N6O6S3/c11-5-7(17)16-6(9(18)19)4(1-23-8(5)16)2-24-10-12-13-14-15(10)3-25(20,21)22/h5,8H,1-3,11H2,(H,18,19)(H,20,21,22)", "smiles": "N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3CS(=O)(=O)O"}, {"compound_id": 3205143, "pref_name": "6-CHLORO-N-CYCLOPENTYL-N'-ETHYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "UFJQDXKKUXQRHW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16ClN5/c1-2-12-9-14-8(11)15-10(16-9)13-7-5-3-4-6-7/h7H,2-6H2,1H3,(H2,12,13,14,15,16)", "smiles": "ClC=1N=C(N=C(N1)NC2CCCC2)NCC"}, {"compound_id": 3219407, "pref_name": "DIOCTYLDODECYL ADI- PATE", "inchikey": "WLFITRMCTPBSQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H90O4/c1-5-9-13-17-21-23-27-31-37-43(35-29-25-19-15-11-7-3)41-49-45(47)39-33-34-40-46(48)50-42-44(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h43-44H,5-42H2,1-4H3", "smiles": "CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3256705, "pref_name": "6-CHLORO-5-(2-CHLOROACETYL)-1,3-DIHYDROINDOL-2-ONE", "inchikey": "LWWVMDRRHHCTMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2NO2/c11-4-9(14)6-1-5-2-10(15)13-8(5)3-7(6)12/h1,3H,2,4H2,(H,13,15)", "smiles": "ClCC(=O)c1cc2CC(=O)Nc2cc1Cl"}, {"compound_id": 3250185, "pref_name": "ENDO-3,3-DIMETHYLBICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID", "inchikey": "KJKODDSNIDHCKV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-10(2)7-4-3-6(5-7)8(10)9(11)12/h6-8H,3-5H2,1-2H3,(H,11,12)", "smiles": "O=C(O)C1C2CCC(C2)C1(C)C"}, {"compound_id": 3438931, "pref_name": "DI(P-TOLYL)(DIMETHYLAMINOETHOXY)METHANE", "inchikey": "GCQBCPOXKWXSTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO/c1-15-5-9-17(10-6-15)19(21-14-13-20(3)4)18-11-7-16(2)8-12-18/h5-12,19H,13-14H2,1-4H3", "smiles": "CN(C)CCOC(c1ccc(C)cc1)c2ccc(C)cc2"}, {"compound_id": 3221585, "pref_name": "2,5-DI-SEC-DODECYLHYDROQUINONE", "inchikey": "NWUNKFTVLXWQQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H54O2/c1-5-7-9-11-13-15-17-19-21-25(3)27-23-30(32)28(24-29(27)31)26(4)22-20-18-16-14-12-10-8-6-2/h23-26,31-32H,5-22H2,1-4H3", "smiles": "CCCCCCCCCCC(C)c1cc(O)c(cc1O)C(C)CCCCCCCCCC"}, {"compound_id": 3459057, "pref_name": "ETHYL 2-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YLAMINO)ACETATE", "inchikey": "SDFJCXMZEDHFMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O3/c1-3-19-12(17)8-14-16-9(2)15-11-7-5-4-6-10(11)13(16)18/h4-7,14H,3,8H2,1-2H3", "smiles": "CCOC(=O)CNN1C(=Nc2ccccc2C1=O)C"}, {"compound_id": 3242227, "pref_name": "DISODIUM HYDROGEN BIS[3-HYDROXY-4-[(2-HYDROXY-1-NAPHTHYL)AZO]NAPHTHALENE-1-SULPHONATO(3-)]CHROMATE(3-)", "inchikey": "ACDZNAFTCHYIKA-UHFFFAOYSA-H", "inchi": "InChI=1S/2C20H14N2O5S.Cr/c2*23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;/h2*1-11,23-24H,(H,25,26,27);/q;;+4/p-6", "smiles": "[O-]S(=O)(=O)c1cc2O[Cr]3(Oc4c(N=Nc2c2c1cccc2)c1ccccc1cc4)Oc1ccc2c(c1N=Nc1c(O3)cc(c3c1cccc3)S(=O)(=O)[O-])cccc2"}, {"compound_id": 3234524, "pref_name": "CLEVUDINE", "inchikey": "GBBJCSTXCAQSSJ-XQXXSGGOSA-N", "inchi": "InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m0/s1", "smiles": "Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O"}, {"compound_id": 3206979, "pref_name": "QUINTIOFOS", "inchikey": "OYFLKNAULOKYRI-UHFFFAOYNA-N", "inchi": "InChI=1S/C17H16NO2PS/c1-2-19-21(22,15-10-4-3-5-11-15)20-16-12-6-8-14-9-7-13-18-17(14)16/h3-13H,2H2,1H3/t21-/m1/s1", "smiles": "CCOP(=S)(Oc1cccc2cccnc12)c1ccccc1"}, {"compound_id": 3219964, "pref_name": "UNDECANE", "inchikey": "RSJKGSCJYJTIGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3", "smiles": "CCCCCCCCCCC"}, {"compound_id": 3455223, "pref_name": "4-AMINO-3-(3-CHLOROPHENYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "HATVJWDMJSXPDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClN4S/c9-6-3-1-2-5(4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)", "smiles": "NN1C(=S)NN=C1c2cccc(Cl)c2"}, {"compound_id": 3241297, "pref_name": "DIPHOSPHONOMETHYL-BUTANEDIOIC ACID", "inchikey": "LDTZSTJLVYBEKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O10P2/c6-3(7)1-2(4(8)9)5(16(10,11)12)17(13,14)15/h2,5H,1H2,(H,6,7)(H,8,9)(H2,10,11,12)(H2,13,14,15)", "smiles": "OC(=O)CC(C([P](O)(O)=O)[P](O)(O)=O)C(O)=O"}, {"compound_id": 3454835, "pref_name": "CIS-3-HYDROXY-3-(1H-1,2,4-TRIAZOL-3-YL)CYCLOHEXYLPHOSPHONIC ACID", "inchikey": "YESMZYJHWDFHDH-SVRRBLITSA-N", "inchi": "InChI=1S/C8H14N3O4P/c12-8(7-9-5-10-11-7)3-1-2-6(4-8)16(13,14)15/h5-6,12H,1-4H2,(H,9,10,11)(H2,13,14,15)/t6-,8+/m1/s1", "smiles": "O[C@]1(CCC[C@H](C1)P(=O)(O)O)c2nc[nH]n2"}, {"compound_id": 3230826, "pref_name": "3-[(AMINOIMINOMETHYL)AMINO]-L-ALANINE MONOHYDROCHLORIDE", "inchikey": "ZOXYHKHLLCDEAX-DKWTVANSSA-N", "inchi": "InChI=1/C4H10N4O2.ClH/c5-2(3(9)10)1-8-4(6)7;/h2H,1,5H2,(H,9,10)(H4,6,7,8);1H", "smiles": "Cl.O=C(O)C(N)CNC(=N)N"}, {"compound_id": 3244543, "pref_name": "PROPANOL, 1(OR 2)-ETHOXY-, ACETATE", "inchikey": "VXKUOGVOWWPRNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-3-9-5-4-6-10-7(2)8/h3-6H2,1-2H3", "smiles": "CCOCCCOC(C)=O"}, {"compound_id": 2321765, "pref_name": "FLUNITRAZEPAM", "inchikey": "PPTYJKAXVCCBDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3", "smiles": "CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21"}, {"compound_id": 3446655, "pref_name": "N-(2,4-DICHLOROPHENOXY)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "RJZYKVVWVZFRMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14Cl2F3N3O3/c1-27-9-14(17(28)26-30-16-6-5-13(20)8-15(16)21)18(25-27)29-10-11-3-2-4-12(7-11)19(22,23)24/h2-9H,10H2,1H3,(H,26,28)", "smiles": "Cn1cc(C(=O)NOc2ccc(Cl)cc2Cl)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3213366, "pref_name": "(2-METHOXYETHOXY)TRIMETHYLSILANE", "inchikey": "HRDKXAGASFLTCG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16O2Si/c1-7-5-6-8-9(2,3)4/h5-6H2,1-4H3", "smiles": "O(C)CCO[Si](C)(C)C"}, {"compound_id": 3242121, "pref_name": "2,2',2'',2'''-(1,4-DITHIANE-2,5-DIYLIDENETETRAKIS(THIO))TETRAKISACETIC ACID", "inchikey": "ZGLLJEKDAHITBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O8S6/c13-7(14)1-21-11(22-2-8(15)16)5-26-12(6-25-11,23-3-9(17)18)24-4-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)", "smiles": "OC(=O)CSC1(CSC(CS1)(SCC(=O)O)SCC(=O)O)SCC(=O)O"}, {"compound_id": 3216661, "pref_name": "PROPANEPEROXOIC ACID, 2,2-DIMETHYL-, 1,1-DIMETHYLETHYL ESTER", "inchikey": "OPQYOFWUFGEMRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O3/c1-8(2,3)7(10)11-12-9(4,5)6/h1-6H3", "smiles": "CC(C)(C)OOC(=O)C(C)(C)C"}, {"compound_id": 3215125, "pref_name": "N-[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]-9,12,15-OCTADECATRIENAMIDE", "inchikey": "CYFSEFXOZKXQFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H46N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)28-23-22-27-21-20-26-19-18-25/h3-4,6-7,9-10,26-27H,2,5,8,11-23,25H2,1H3,(H,28,29)", "smiles": "O=C(NCCNCCNCCN)CCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 3227953, "pref_name": "BIS(2-(2-METHOXYETHOXY)ETHYL)AMINE", "inchikey": "FFCWGAORQXNZCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23NO4/c1-12-7-9-14-5-3-11-4-6-15-10-8-13-2/h11H,3-10H2,1-2H3", "smiles": "COCCOCCNCCOCCOC"}, {"compound_id": 3248783, "pref_name": "1,2,3,4-BUTANETETRACARBOXYLIC ACID, 1,2,3,4-TETRAKIS(1,2,2,6,6-PENTAMETHYL-4-PIPERIDINYL) ESTER", "inchikey": "WUPCFMITFBVJMS-UHFFFAOYSA-N", "inchi": "InChI=1/C48H86N4O8/c1-41(2)23-31(24-42(3,4)49(41)17)57-37(53)21-35(39(55)59-33-27-45(9,10)51(19)46(11,12)28-33)36(40(56)60-34-29-47(13,14)52(20)48(15,16)30-34)22-38(54)58-32-25-43(5,6)50(18)44(7,8)26-32/h31-36H,21-30H2,1-20H3", "smiles": "CN1C(C)(C)CC(CC1(C)C)OC(=O)CC(C(CC(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1"}, {"compound_id": 3219098, "pref_name": "4,5-DIMETHYLOCTAN-1-OL", "inchikey": "UQKHXPAWOMZBLN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-4-6-9(2)10(3)7-5-8-11/h9-11H,4-8H2,1-3H3", "smiles": "OCCCC(C)C(C)CCC"}, {"compound_id": 3456001, "pref_name": "4-(METHYLTHIO)PHENYL DIETHYLCARBAMATE", "inchikey": "GMJGXQYTBVRZNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2S/c1-4-13(5-2)12(14)15-10-6-8-11(16-3)9-7-10/h6-9H,4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)Oc1ccc(SC)cc1"}, {"compound_id": 3122934, "pref_name": "DDO-3055", "inchikey": "AIKDJELJHUPYNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O5/c18-12-3-5-13(6-4-12)25-7-1-2-11-8-14(21)16(19-9-11)17(24)20-10-15(22)23/h3-6,8-9,21H,7,10H2,(H,20,24)(H,22,23)", "smiles": "O=C(O)CNC(=O)c1ncc(C#CCOc2ccc(Cl)cc2)cc1O"}, {"compound_id": 3444764, "pref_name": "N-(1,8-DIACETYL-7,9-DIPHENYL-4-THIA-1,2,8-TRIAZASPIRO[4.5]DEC-2-EN-3-YL)ACETAMIDE", "inchikey": "LVZAOWALJDKAHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O3S/c1-16(29)25-23-26-28(18(3)31)24(32-23)14-21(19-10-6-4-7-11-19)27(17(2)30)22(15-24)20-12-8-5-9-13-20/h4-13,21-22H,14-15H2,1-3H3,(H,25,26,29)", "smiles": "CC(=O)NC1=NN(C(=O)C)C2(CC(N(C(C2)c3ccccc3)C(=O)C)c4ccccc4)S1"}, {"compound_id": 3439723, "pref_name": "3-(2-((PIPERIDIN-1-YL)METHYLAMINO)-6-(2-BROMOPHENYL)PYRIMIDIN-4-YL)-6-BROMO-2H-CHROMEN-2-ONE", "inchikey": "VGQPKAHMTNMGGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22Br2N4O2/c26-17-8-9-23-16(12-17)13-19(24(32)33-23)22-14-21(18-6-2-3-7-20(18)27)29-25(30-22)28-15-31-10-4-1-5-11-31/h2-3,6-9,12-14H,1,4-5,10-11,15H2,(H,28,29,30)", "smiles": "Brc1ccc2OC(=O)C(=Cc2c1)c3cc(nc(NCN4CCCCC4)n3)c5ccccc5Br"}, {"compound_id": 3260676, "pref_name": "(2-ETHYL-2-((2-((1-OXOALLYL)OXY)ETHOXY)METHYL)-1,3-PROPANEDIYL)BIS(OXY-2,1-ETHANEDIYL) DIACRYLATE", "inchikey": "MTPIZGPBYCHTGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32O9/c1-5-18(22)28-12-9-25-15-21(8-4,16-26-10-13-29-19(23)6-2)17-27-11-14-30-20(24)7-3/h5-7H,1-3,8-17H2,4H3", "smiles": "CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)C=C"}, {"compound_id": 3243818, "pref_name": "SR 41378", "inchikey": "COWWILCLLRVLSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15Cl2N3O/c16-10-1-2-12(13(17)9-10)14-3-4-15(19-18-14)20-7-5-11(21)6-8-20/h1-4,9,11,21H,5-8H2", "smiles": "OC1CCN(CC1)c2ccc(nn2)c3ccc(Cl)cc3Cl"}, {"compound_id": 3257710, "pref_name": "(TETRACHLORO-1,3-PHENYLENE)BISMETHYLENE DIACRYLATE", "inchikey": "ZHRMOJZUBUMONY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl4O4/c1-3-9(19)21-5-7-11(15)8(6-22-10(20)4-2)13(17)14(18)12(7)16/h3-4H,1-2,5-6H2", "smiles": "Clc1c(Cl)c(COC(=O)C=C)c(Cl)c(COC(=O)C=C)c1Cl"}, {"compound_id": 3441814, "pref_name": "2-CHLORO-N-(4-CHLORO-2-(2-(2,4-DIMETHOXYBENZYLIDENE)HYDRAZINECARBONYL)-6-METHYLPHENYL)NICOTINAMIDE", "inchikey": "XBHWGHQMFBVEJW-PPDIBHTLSA-N", "inchi": "InChI=1S/C23H20Cl2N4O4/c1-13-9-15(24)10-18(20(13)28-22(30)17-5-4-8-26-21(17)25)23(31)29-27-12-14-6-7-16(32-2)11-19(14)33-3/h4-12H,1-3H3,(H,28,30)(H,29,31)/b27-12-", "smiles": "COc1ccc(\\C=N/NC(=O)c2cc(Cl)cc(C)c2NC(=O)c3cccnc3Cl)c(OC)c1"}, {"compound_id": 3253327, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 2-METHYLPROPYL ESTER", "inchikey": "GXJLQJFVFMCVHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h11-12,21H,4-10,13-20H2,1-3H3/b12-11-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OCC(C)C"}, {"compound_id": 3207547, "pref_name": "6-METHYLOCTANAL", "inchikey": "ANZKSSJWPUCGOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-3-9(2)7-5-4-6-8-10/h8-9H,3-7H2,1-2H3", "smiles": "CCC(C)CCCCC=O"}, {"compound_id": 3453433, "pref_name": "N-ISOPROPYLCINNAMAMIDE", "inchikey": "AVAHCIRTDWIRQJ-CMDGGOBGSA-N", "inchi": "InChI=1S/C12H15NO/c1-10(2)13-12(14)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,13,14)/b9-8+", "smiles": "CC(C)NC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3452954, "pref_name": "4-AMINO-N'-[1,2,3,4-TETRAHYDRONAPHTHALENE-2-YLIDENE]BUTANEHYDRAZIDE", "inchikey": "BHNOAUKDVALIKT-DTQAZKPQSA-N", "inchi": "InChI=1S/C14H19N3O/c15-9-3-6-14(18)17-16-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5H,3,6-10,15H2,(H,17,18)/b16-13+", "smiles": "NCCCC(=O)N\\N=C\\1/CCc2ccccc2C1"}, {"compound_id": 3232388, "pref_name": "SORAFENIB |A-D-GLUCURONIDEDISCONTINUED", "inchikey": "HALZWBPBJOJUOZ-QMDPOKHVSA-N", "inchi": "InChI=1S/C27H24ClF3N4O9/c1-32-23(39)18-11-15(8-9-33-18)43-14-5-2-12(3-6-14)34-26(42)35(13-4-7-17(28)16(10-13)27(29,30)31)24-21(38)19(36)20(37)22(44-24)25(40)41/h2-11,19-22,24,36-38H,1H3,(H,32,39)(H,34,42)(H,40,41)/t19-,20-,21+,22-,24+/m0/s1", "smiles": "CNC(=O)c1cc(ccn1)Oc1ccc(cc1)NC(=O)N(c1ccc(c(c1)C(F)(F)F)Cl)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3234614, "pref_name": "3,4-DIMETHYLOCT-6-ENYL ISOBUTYRATE", "inchikey": "ZJHFTQIXQYXSCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-6-7-8-12(4)13(5)9-10-16-14(15)11(2)3/h6-7,11-13H,8-10H2,1-5H3", "smiles": "O=C(OCCC(C)C(C)CC=CC)C(C)C"}, {"compound_id": 3227579, "pref_name": "IBUPROFEN PICONOL", "inchikey": "ACEWLPOYLGNNHV-UHFFFAOYNA-N", "inchi": "InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3/t15-/m1/s1", "smiles": "CC(C)Cc1ccc(cc1)C(C)C(=O)OCc1ncccc1"}, {"compound_id": 3205416, "pref_name": "ISOCROMIL", "inchikey": "QSFXGJCJRHPTFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O5/c1-12(2)23-17-5-3-4-6-18(17)24-19(21)13-7-8-16-14(11-13)15(20)9-10-22-16/h3-12H,1-2H3", "smiles": "CC(C)Oc1ccccc1OC(=O)c2ccc3OC=CC(=O)c3c2"}, {"compound_id": 3436886, "pref_name": "5-BENZYL-5A,6,7,8,9,10-HEXAHYDROAZEPINO[2,1-B]QUINAZOLINE-12(5H)-ONE", "inchikey": "WFSMBOQQUBQDCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O/c23-20-17-11-6-7-12-18(17)22(15-16-9-3-1-4-10-16)19-13-5-2-8-14-21(19)20/h1,3-4,6-7,9-12,19H,2,5,8,13-15H2", "smiles": "O=C1N2CCCCCC2N(Cc3ccccc3)c4ccccc14"}, {"compound_id": 3199184, "pref_name": "OXPRENOLOL GLUCURONIDE", "inchikey": "CJVSRVDYHNLUAN-DNPGXZAYSA-N", "inchi": "InChI=1S/C21H31NO9/c1-4-9-28-14-7-5-6-8-15(14)29-11-13(10-22-12(2)3)30-21-18(25)16(23)17(24)19(31-21)20(26)27/h4-8,12-13,16-19,21-25H,1,9-11H2,2-3H3,(H,26,27)/t13?,16-,17-,18+,19-,21+/m0/s1", "smiles": "C=CCOc1ccccc1OCC(CNC(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3197230, "pref_name": "HMMM TP339", "inchikey": "DSPHGRWZRGBFBS-UHFFFAOYSA-N", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(C=O)CO)N(COC)"}, {"compound_id": 3214393, "pref_name": "1,3,2-BENZODIOXABOROLE", "inchikey": "CENMEJUYOOMFFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BO2/c1-2-4-6-5(3-1)8-7-9-6/h1-4,7H", "smiles": "B1Oc2ccccc2O1"}, {"compound_id": 3223147, "pref_name": "3-METHYL-1-(2,4,4-TRIMETHYLCYCLOHEXEN-1-YL)-2-BUTEN-1-ONE", "inchikey": "RLDRENCYLPKBFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-10(2)8-13(15)12-6-7-14(4,5)9-11(12)3/h8H,6-7,9H2,1-5H3", "smiles": "CC(=CC(=O)C1=C(C)CC(C)(C)CC1)C"}, {"compound_id": 3256311, "pref_name": "LITHIUM GLUCONATE", "inchikey": "ZOTSUVWAEYHZRI-JJKGCWMISA-M", "inchi": "InChI=1S/C6H12O7.Li/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1", "smiles": "[Li+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O"}, {"compound_id": 3227137, "pref_name": "ETHOATE-METHYL", "inchikey": "DICRHEJCQXFJBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14NO3PS2/c1-4-7-6(8)5-13-11(12,9-2)10-3/h4-5H2,1-3H3,(H,7,8)", "smiles": "CCNC(=O)CSP(=S)(OC)OC"}, {"compound_id": 3433719, "pref_name": "JAVANICOLIDES E", "inchikey": "BVRDRHRMMWTKQW-ZBGSOLQASA-N", "inchi": "InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,11-12,14,16-21,29-31H,7-9H2,1-5H3/t11-,12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26+/m0/s1", "smiles": "COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5[C@H](C)[C@@H](O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24"}, {"compound_id": 3239174, "pref_name": "BIS(2-AMINOETHYL) (Z)-OCTADEC-9-ENYL PHOSPHATE", "inchikey": "COXVKGMTQARHPB-KTKRTIGZSA-N", "inchi": "InChI=1/C22H47N2O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-29(25,27-21-18-23)28-22-19-24/h9-10H,2-8,11-24H2,1H3", "smiles": "O=P(OCCN)(OCCN)OCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3203280, "pref_name": "EPSILON-HEXACHLOROCYCLOHEXANE (E-HCH)", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5-,6-", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl"}, {"compound_id": 3452464, "pref_name": "N-PROPYL-6-[(PROPYLAMINO)METHYL]-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "NWUJGNWBVJYEKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N6/c1-3-10-18-15-14-12-20-23(13-8-6-5-7-9-13)16(14)22-17(21-15)19-11-4-2/h5-9,12H,3-4,10-11H2,1-2H3,(H2,18,19,21,22)", "smiles": "CCCNc1nc(NCCC)c2cnn(c3ccccc3)c2n1"}, {"compound_id": 3443000, "pref_name": "1-(2,6-DIFLUOROPHENYL)-7-(4-METHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "UKKMJBOONKSARQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F2N3O3/c1-24-7-9-25(10-8-24)13-5-6-14-18(11-13)26(12-15(20(14)27)21(28)29)19-16(22)3-2-4-17(19)23/h2-6,11-12H,7-10H2,1H3,(H,28,29)", "smiles": "CN1CCN(CC1)c2ccc3C(=O)C(=CN(c3c2)c4c(F)cccc4F)C(=O)O"}, {"compound_id": 3227697, "pref_name": "1,4-DIISOCYANATOBENZENE", "inchikey": "ALQLPWJFHRMHIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H", "smiles": "O=C=Nc1ccc(cc1)N=C=O"}, {"compound_id": 3452382, "pref_name": "2[1-{5-(4-(METHYLTHIO)PHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOLYL}]-4-(4-NITRO-PHENYL)-[1,3]-THIAZOLE", "inchikey": "KRPRZNKUHCQEFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19N5O4S2/c1-35-21-12-6-18(7-13-21)24-14-22(16-2-8-19(9-3-16)29(31)32)27-28(24)25-26-23(15-36-25)17-4-10-20(11-5-17)30(33)34/h2-13,15,24H,14H2,1H3", "smiles": "CSc1ccc(cc1)C2CC(=NN2c3nc(cs3)c4ccc(cc4)[N+](=O)[O-])c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3252126, "pref_name": "CYANOCYCLOHEXYLIDENEACETIC ACID", "inchikey": "KMAMEGWTNNOKOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5H2,(H,11,12)", "smiles": "OC(=O)C(=C1CCCCC1)C#N"}, {"compound_id": 3225754, "pref_name": "3,5-DIHYDROXYBENZONITRILE", "inchikey": "ABHOEQJNEOMTEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO2/c8-4-5-1-6(9)3-7(10)2-5/h1-3,9-10H", "smiles": "Oc1cc(cc(O)c1)C#N"}, {"compound_id": 3235442, "pref_name": "(Z)-3-HEXENYL OCTANOATE", "inchikey": "DYIDDAHHUMHEEQ-VURMDHGXSA-N", "inchi": "InChI=1/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9-13H2,1-2H3", "smiles": "O=C(OCCC=CCC)CCCCCCC"}, {"compound_id": 3457250, "pref_name": "2-(3,4-DIFLUORO-BENZYLSULFANYL)-6,7-DIFLUORO-BENZOTHIAZOLE", "inchikey": "IAOONDPKNNROFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7F4NS2/c15-8-2-1-7(5-10(8)17)6-20-14-19-11-4-3-9(16)12(18)13(11)21-14/h1-5H,6H2", "smiles": "Fc1ccc(CSc2nc3ccc(F)c(F)c3s2)cc1F"}, {"compound_id": 3196598, "pref_name": "N-[2-[(2-BROMO-6-CYANO-P-TOLYL)AZO]-5-(DIPROPYLAMINO)PHENYL]METHANESULPHONAMIDE", "inchikey": "PRJALBAUHIQRTE-UHFFFAOYSA-N", "inchi": "InChI=1/C21H26BrN5O2S/c1-5-9-27(10-6-2)17-7-8-19(20(13-17)26-30(4,28)29)24-25-21-16(14-23)11-15(3)12-18(21)22/h7-8,11-13,26H,5-6,9-10H2,1-4H3", "smiles": "N#CC1=CC(=CC(Br)=C1N=NC2=CC=C(C=C2NS(=O)(=O)C)N(CCC)CCC)C"}, {"compound_id": 3202359, "pref_name": "2-NITROBENZYL ACRYLATE", "inchikey": "CVTDDZYPSGYVNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO4/c1-2-10(12)15-7-8-5-3-4-6-9(8)11(13)14/h2-6H,1,7H2", "smiles": "[O-][N+](=O)c1c(COC(=O)C=C)cccc1"}, {"compound_id": 3213058, "pref_name": "1,1-DIMETHYLETHYL 2-[[(Z)-[1-(2-AMINO-4-THIAZOLYL)-2-(2-BENZOTHIAZOLYLTHIO)-2-OXOETHYLIDENE]AMINO]OXY]-2-METHYLPROPANOATE", "inchikey": "RCZJVHXVCSKDKB-OYKKKHCWSA-N", "inchi": "InChI=1S/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)/b24-14-", "smiles": "O=C(OC1=CSC(N)=N1)/C(C(OC(C)(C)CC3(S)SC2=CC=CC=C2N3)=O)=NOC(C)C"}, {"compound_id": 3196221, "pref_name": "32-HYDROXY-3,6,9,12,15,18,21,24,27,30-DECAOXADOTRIACONTYL OCTANOATE", "inchikey": "IPECMKOQBDNOJL-UHFFFAOYSA-N", "smiles": "CCCCCCCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)=O"}, {"compound_id": 3207275, "pref_name": "LOSARTAN CARBOXYLIC ACID", "inchikey": "ZEUXAIYYDDCIRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)", "smiles": "CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1"}, {"compound_id": 3448515, "pref_name": "2-FURYL DIETHYLAMIDOCHLORIDOPHOSPHATE", "inchikey": "WSMFXYJVXXAKFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13ClNO3P/c1-3-10(4-2)14(9,11)13-8-6-5-7-12-8/h5-7H,3-4H2,1-2H3", "smiles": "CCN(CC)P(=O)(Cl)Oc1occc1"}, {"compound_id": 3435925, "pref_name": "2-(6-(NAPHTHALEN-1-YLMETHYL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOL-3-YL)PHENOL", "inchikey": "PDOCMUANPVKXFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N4OS/c25-17-11-4-3-10-16(17)19-21-22-20-24(19)23-18(26-20)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,25H,12H2", "smiles": "Oc1ccccc1c2nnc3sc(Cc4cccc5ccccc45)nn23"}, {"compound_id": 3436150, "pref_name": "3-(4-BROMO-1,3-BENZOTHIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "UFEVQLJEQIXQSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12BrN3OS/c22-15-10-6-12-17-18(15)24-21(27-17)25-19(13-7-2-1-3-8-13)23-16-11-5-4-9-14(16)20(25)26/h1-12H", "smiles": "Brc1cccc2sc(nc12)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3257577, "pref_name": "2-PENTYLIDENECYCLOHEXAN-1-ONE", "inchikey": "KTETXLGRNPACFS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-2-3-4-7-10-8-5-6-9-11(10)12/h7H,2-6,8-9H2,1H3", "smiles": "O=C1C(=CCCCC)CCCC1"}, {"compound_id": 3457482, "pref_name": "(5S,6R)-5-(2-(FURAN-3-YL)ETHYL)-8A-(HYDROXYMETHYL)-5,6-DIMETHYL-3,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-1-CARBOXYLIC ACID", "inchikey": "PHKSUFCCGLWIMC-DZRVRJDOSA-N", "inchi": "InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17?,19+,20?/m1/s1", "smiles": "C[C@@H]1CCC2(CO)C(CCC=C2C(=O)O)[C@@]1(C)CCc3cocc3"}, {"compound_id": 3254326, "pref_name": "3,4-BIS((PERFLUORO-1-OXOOCTYL)AMINO)BENZENESULFONYL CHLORIDE", "inchikey": "PEVCFUGKAIGEMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H5ClF30N2O4S/c23-60(58,59)4-1-2-5(54-7(56)9(24,25)11(28,29)13(32,33)15(36,37)17(40,41)19(44,45)21(48,49)50)6(3-4)55-8(57)10(26,27)12(30,31)14(34,35)16(38,39)18(42,43)20(46,47)22(51,52)53/h1-3H,(H,54,56)(H,55,57)", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C(C=C1)S(Cl)(=O)=O"}, {"compound_id": 3227377, "pref_name": "DISODIUM 2-[4-[[2-CYANO-3-[4-[METHYL(2-SULPHONATOETHYL)AMINO]PHENYL]-1-OXOALLYL]AMINO]PHENYL]-6-METHYLBENZOTHIAZOLE-7-SULPHONATE", "inchikey": "RXTSUBROMXGEJZ-ZAWKPCBGSA-L", "inchi": "InChI=1/C27H24N4O7S3.2Na/c1-17-3-12-23-24(25(17)41(36,37)38)39-27(30-23)19-6-8-21(9-7-19)29-26(32)20(16-28)15-18-4-10-22(11-5-18)31(2)13-14-40(33,34)35;;/h3-12,15H,13-14H2,1-2H3,(H,29,32)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].N#CC(=CC1=CC=C(C=C1)N(C)CCS(=O)(=O)[O-])C(=O)NC2=CC=C(C=C2)C3=NC=4C=CC(=C(C4S3)S(=O)(=O)[O-])C"}, {"compound_id": 3236597, "pref_name": "N-BENZYL-2-[[3-CHLORO-4-(DIETHYLAMINO)PHENYL]AZO]-3-OXOBUTYRAMIDE", "inchikey": "DMOJCVGCXIKKJL-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25ClN4O2/c1-4-26(5-2)19-12-11-17(13-18(19)22)24-25-20(15(3)27)21(28)23-14-16-9-7-6-8-10-16/h6-13,20H,4-5,14H2,1-3H3,(H,23,28)", "smiles": "O=C(NCC=1C=CC=CC1)C(N=NC2=CC=C(C(Cl)=C2)N(CC)CC)C(=O)C"}, {"compound_id": 3217837, "pref_name": "3-(2,4-DIBROMOPHENOXY)-2-HYDROXYPROPYL ACRYLATE", "inchikey": "VZDQBADMMJDJES-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12Br2O4/c1-2-12(16)18-7-9(15)6-17-11-4-3-8(13)5-10(11)14/h2-5,9,15H,1,6-7H2", "smiles": "O=C(OCC(O)COC1=CC=C(Br)C=C1Br)C=C"}, {"compound_id": 3248143, "pref_name": "DIBENZOYL-L-TARTARIC ACID", "inchikey": "YONLFQNRGZXBBF-ZIAGYGMSSA-N", "inchi": "InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/t13-,14-/m1/s1", "smiles": "OC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(O)=O"}, {"compound_id": 3458809, "pref_name": "3,5-BIS(3-BROMOBENZYLIDENE)-1-METHYLPIPERIDIN-4-ONE", "inchikey": "KHBXHLSTIOLHQI-GONBZBRSSA-N", "inchi": "InChI=1S/C20H17Br2NO/c1-23-12-16(8-14-4-2-6-18(21)10-14)20(24)17(13-23)9-15-5-3-7-19(22)11-15/h2-11H,12-13H2,1H3/b16-8+,17-9+", "smiles": "CN1C\\C(=C/c2cccc(Br)c2)\\C(=O)\\C(=C\\c3cccc(Br)c3)\\C1"}, {"compound_id": 3259554, "pref_name": "1,2,3,4-TETRABROMO-5,6-DICHLOROCYCLOHEXANE", "inchikey": "GABFTOZBVQIDBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Br4Cl2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H", "smiles": "ClC1C(Cl)C(Br)C(Br)C(Br)C1Br"}, {"compound_id": 3224586, "pref_name": "3-(PERFLUOROHEXYL)PROPANOL", "inchikey": "HMGDEQANNRNNKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7F13O/c10-4(11,2-1-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-3H2", "smiles": "OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3258064, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONOMETHYL ESTER", "inchikey": "NKHAVTQWNUWKEO-IHWYPQMZSA-N", "inchi": "InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2-", "smiles": "COC(=O)C=C/C(O)=O"}, {"compound_id": 3427724, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(PERFLUOROPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "KKHIROLUJYOXNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20F5N7O/c1-2-3-8-18-34-38(24-22(30)20(28)19(27)21(29)23(24)31)26(39)37(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)25-32-35-36-33-25/h4-7,9-12H,2-3,8,13H2,1H3,(H,32,33,35,36)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5c(F)c(F)c(F)c(F)c5F"}, {"compound_id": 3199191, "pref_name": "GOLDINODOX", "inchikey": "NTAHMPNXQOYXSX-WKSONYIQSA-N", "inchi": "InChI=1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10-,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29-,31-,32+,35+,36+,37-,38+,39+,40-,44-/m1/s1", "smiles": "CC[C@H](C(=O)NC/C=C/C=C(C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(C)/C(=O)c2c(ccn(c2=O)C)O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)/C=C/C=CC)(C)C)O)O)O"}, {"compound_id": 3459781, "pref_name": "5-{[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)AMINO]METHYL}-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "HWVRHYIXRQDECX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N5O2S/c20-12-16-15-11(19-12)8-13-9-1-2-10(14-7-9)17-3-5-18-6-4-17/h1-2,7,13H,3-6,8H2,(H,16,20)", "smiles": "Sc1oc(CNc2ccc(nc2)N3CCOCC3)nn1"}, {"compound_id": 3205928, "pref_name": "4-ALLYL-2-METHOXYPHENYL ISOBUTYRATE", "inchikey": "HWQRDSDZKQARQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O3/c1-5-6-11-7-8-12(13(9-11)16-4)17-14(15)10(2)3/h5,7-10H,1,6H2,2-4H3", "smiles": "COc1c(OC(=O)C(C)C)ccc(CC=C)c1"}, {"compound_id": 3216853, "pref_name": "N-NITROSO-N-METHYL-4-NITROANILINE", "inchikey": "AMTRFSFECFPSHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O3/c1-9(8-11)6-2-4-7(5-3-6)10(12)13/h2-5H,1H3", "smiles": "CN(N=O)C1=CC=C(C=C1)[N+]([O-])=O"}, {"compound_id": 3209292, "pref_name": "DIPHENYLETHANEDIONE DIHYDRAZONE", "inchikey": "ZWPOAAKGAFHAEX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N4/c15-17-13(11-7-3-1-4-8-11)14(18-16)12-9-5-2-6-10-12/h1-10H,15-16H2", "smiles": "N(N)=C(C(=NN)C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3443719, "pref_name": "N'-(4-BROMOPHENYL)-5-CHLOROBENZO[D]OXAZOLE-2-CARBOHYDRAZONOYL CYANIDE", "inchikey": "PSAODQUZUZBTTL-FYJGNVAPSA-N", "inchi": "InChI=1S/C15H8BrClN4O/c16-9-1-4-11(5-2-9)20-21-13(8-18)15-19-12-7-10(17)3-6-14(12)22-15/h1-7,20H/b21-13+", "smiles": "Clc1ccc2oc(nc2c1)\\C(=N\\Nc3ccc(Br)cc3)\\C#N"}, {"compound_id": 3253094, "pref_name": "M-(1,2,3,4-THIATRIAZOL-5-YLAMINO)BENZENESULPHONAMIDE", "inchikey": "HAFIWJCIEXADLM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7N5O2S2/c8-16(13,14)6-3-1-2-5(4-6)9-7-10-11-12-15-7/h1-4H,(H2,8,13,14)(H,9,10,12)", "smiles": "O=S(=O)(N)C=1C=CC=C(C1)NC2=NN=NS2"}, {"compound_id": 3433411, "pref_name": "3-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]PROPIONIC ACID BUTYL ESTER", "inchikey": "GIBGXCHSSRQDHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30ClN5O4/c1-4-6-11-30-19(27)9-10-24-14-17(26(28)29)20(23(3)15-24)25(5-2)13-16-7-8-18(21)22-12-16/h7-8,12H,4-6,9-11,13-15H2,1-3H3", "smiles": "CCCCOC(=O)CCN1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2"}, {"compound_id": 3196955, "pref_name": "4-ISOBUTYL-2-ISOPROPYLPHENOL", "inchikey": "BPNNRHSEXOXXJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-9(2)7-11-5-6-13(14)12(8-11)10(3)4/h5-6,8-10,14H,7H2,1-4H3", "smiles": "CC(C)Cc1cc(C(C)C)c(O)cc1"}, {"compound_id": 3442895, "pref_name": "(ADAMANTAN-1-YLAMINO)-ACETIC ACID4-((1E,6E)-7-{4-[2-(ADAMANTAN-1-YLAMINO)-ACETOXY]-3-ETHOXY-PHENYL}-3,5-DIOXO-HEPTA-1,6-DIENYL)-2-ETHOXY-PHENYL ESTER", "inchikey": "LGPIUKFHYMZWJT-NXZHAISVSA-N", "inchi": "InChI=1S/C47H58N2O8/c1-3-54-42-19-30(7-11-40(42)56-44(52)28-48-46-22-32-13-33(23-46)15-34(14-32)24-46)5-9-38(50)21-39(51)10-6-31-8-12-41(43(20-31)55-4-2)57-45(53)29-49-47-25-35-16-36(26-47)18-37(17-35)27-47/h5-12,19-20,32-37,48-49H,3-4,13-18,21-29H2,1-2H3/b9-5+,10-6+", "smiles": "CCOc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CNC34CC5CC(CC(C5)C3)C4)c(OCC)c2)ccc1OC(=O)CNC67CC8CC(CC(C8)C6)C7"}, {"compound_id": 3439525, "pref_name": "2-(5-(2,4-DICHLOROPHENYL)-1H-1,2,4-TRIAZOL-3-YLTHIO)-N,N-DIETHYLETHANAMINE", "inchikey": "KPLHYRSILUXNJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18Cl2N4S/c1-3-20(4-2)7-8-21-14-17-13(18-19-14)11-6-5-10(15)9-12(11)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18,19)", "smiles": "CCN(CC)CCSc1n[nH]c(n1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3455041, "pref_name": "ORTHOSPHENINE", "inchikey": "BCEDRNOWFQRFAS-BHXAHMMPSA-N", "inchi": "InChI=1S/C37H44O17/c1-9-22-14-15-25(43)52-31-28(48-17(2)38)32(51-20(5)41)36(53-21(6)42)30(50-19(4)40)27(44)26-29(49-18(3)39)37(36,35(31,8)46)54-34(26,7)16-47-33(45)24-13-11-10-12-23(22)24/h10-13,22,26,28-32,46H,9,14-16H2,1-8H3/t22-,26-,28+,29-,30-,31+,32+,34+,35+,36+,37+/m1/s1", "smiles": "CC[C@@H]1CCC(=O)O[C@H]2[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]3(OC(=O)C)[C@H](OC(=O)C)C(=O)[C@@H]4[C@@H](OC(=O)C)[C@]3(O[C@@]4(C)COC(=O)c5ccccc15)[C@@]2(C)O"}, {"compound_id": 3430891, "pref_name": "PENCONAZOLE", "inchikey": "WKBPZYKAUNRMKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3", "smiles": "CCCC(Cn1cncn1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3459967, "pref_name": "4-AMINO-N-((3-(4-METHOXYPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "MWVZBNJFKUBLIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O4S/c1-30-17-10-8-16(9-11-17)26-21(25-20-5-3-2-4-19(20)22(26)27)14-24-31(28,29)18-12-6-15(23)7-13-18/h2-13,24H,14,23H2,1H3", "smiles": "COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CNS(=O)(=O)c4ccc(N)cc4"}, {"compound_id": 3236380, "pref_name": "P-HYDROXYPHENYLETHYLBIGUANIDE", "inchikey": "PQASMWYEXAKHKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N5O/c11-9(12)15-10(13)14-6-5-7-1-3-8(16)4-2-7/h1-4,16H,5-6H2,(H6,11,12,13,14,15)", "smiles": "c1cc(ccc1CCNC(=N)NC(=N)N)O"}, {"compound_id": 3260806, "pref_name": "4-ETHYL HYDROGEN L-ASPARTATE HYDROCHLORIDE", "inchikey": "CIUVBVCPLPVNIW-WCCKRBBISA-N", "inchi": "InChI=1S/C6H11NO4/c1-2-6(10,11)3-4(7)5(8)9/h2,4,10-11H,1,3,7H2,(H,8,9)/t4-/m0/s1", "smiles": "[Cl-].N[C@@H](CC(O)(O)C=C)C(=O)O.[H+]"}, {"compound_id": 3248113, "pref_name": "LOBENZARIT", "inchikey": "UGDPYGKWIHHBMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO4/c15-8-5-6-10(14(19)20)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)(H,19,20)", "smiles": "[Na+].[Na+].[O-]C(=O)c1ccccc1Nc2cc(Cl)ccc2C([O-])=O"}, {"compound_id": 3432264, "pref_name": "3-(4-ISOPROPYLPHENYL)-N-PROPYLACRYLAMIDE ", "inchikey": "GWEQXQSQUOIQTE-JXMROGBWSA-N", "inchi": "InChI=1S/C15H21NO/c1-4-11-16-15(17)10-7-13-5-8-14(9-6-13)12(2)3/h5-10,12H,4,11H2,1-3H3,(H,16,17)/b10-7+", "smiles": "CCCNC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3261852, "pref_name": "C16-ALKYL 3 ETHYL SULFATE", "inchikey": "XDPFLTIKEUVMJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-17-18-27-19-20-28-21-22-29-30(23,24)25/h2-22H2,1H3,(H,23,24,25)", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)O"}, {"compound_id": 3427863, "pref_name": "5-(2-CHLORO-4-FLUOROPHENYL)-1-(2,6-DICHLOROPHENYL)-7-(1-ETHYLPIPERIDIN-4-YL)-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE ", "inchikey": "JKZJVWFAURIWQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25Cl3FN3O/c1-2-33-10-8-16(9-11-33)17-12-20(19-7-6-18(31)14-24(19)30)21-15-32-27(35)34(25(21)13-17)26-22(28)4-3-5-23(26)29/h3-7,12-14,16H,2,8-11,15H2,1H3,(H,32,35)", "smiles": "CCN1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl"}, {"compound_id": 3238162, "pref_name": "7-METHYL-6,8-BIS(METHYLTHIO)PYRROLO(1,2-A)PYRAZINE", "inchikey": "ZBHHMKQJXLOKMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO5/c1-8-5-4-6-9(2)13(8)15(10(3)14(19)20)11(16)7-12(17)18/h4-6,10H,7H2,1-3H3,(H,17,18)(H,19,20)", "smiles": "CC(N(C(=O)CC(O)=O)c1c(C)cccc1C)C(O)=O"}, {"compound_id": 3256367, "pref_name": "3-(METHYLAMINO)-1-PHENYLPROPAN-1-ONE", "inchikey": "CAIKBWLFBLRPJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3", "smiles": "CNCCC(=O)c1ccccc1"}, {"compound_id": 3438372, "pref_name": "7,4'-DI-O-ACETYLISOXANTHOHUMOL", "inchikey": "KWNOJORJMMFLKT-NRFANRHFSA-N", "inchi": "InChI=1S/C25H26O7/c1-14(2)6-11-19-22(31-16(4)27)13-23(29-5)24-20(28)12-21(32-25(19)24)17-7-9-18(10-8-17)30-15(3)26/h6-10,13,21H,11-12H2,1-5H3/t21-/m0/s1", "smiles": "COc1cc(OC(=O)C)c(CC=C(C)C)c2O[C@@H](CC(=O)c12)c3ccc(OC(=O)C)cc3"}, {"compound_id": 3460492, "pref_name": "2-METHOXY-6-NITRO-4-(4-OXOCHROMAN-2-YL)PHENYL PHENYLCARBAMATE", "inchikey": "XOAWRXJJESECTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O7/c1-30-21-12-14(20-13-18(26)16-9-5-6-10-19(16)31-20)11-17(25(28)29)22(21)32-23(27)24-15-7-3-2-4-8-15/h2-12,20H,13H2,1H3,(H,24,27)", "smiles": "COc1cc(cc(c1OC(=O)Nc2ccccc2)[N+](=O)[O-])C3CC(=O)c4ccccc4O3"}, {"compound_id": 3447697, "pref_name": "2-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-4,5,6,7-TETRAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE ", "inchikey": "QAWLSTWQUFLACC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClFNO3/c1-2-7-23-15-9-14(13(19)8-12(15)18)20-16(21)10-5-3-4-6-11(10)17(20)22/h1,8-9H,3-7H2", "smiles": "Fc1cc(Cl)c(OCC#C)cc1N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 3458833, "pref_name": "3-(4-METHOXYPHENYL)-4-((5-NITROBENZO[D]THIAZOL-2-YLAMINO)METHYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "YZVKAHOULFNAKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N5O5S/c1-26-12-5-2-10(3-6-12)21-14(16(23)27-20-21)9-18-17-19-13-8-11(22(24)25)4-7-15(13)28-17/h2-8H,9H2,1H3,(H-,18,19,20,23)", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3nc4cc(ccc4s3)[N+](=O)[O-]"}, {"compound_id": 3196915, "pref_name": "DIBUTYL 2,6-DI-TERT-BUTYL-4-TOLYL ORTHOBORATE", "inchikey": "HVQKGGXARPLXIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H41BO3/c1-10-12-14-25-24(26-15-13-11-2)27-21-19(22(4,5)6)16-18(3)17-20(21)23(7,8)9/h16-17H,10-15H2,1-9H3", "smiles": "CCCCOB(OCCCC)Oc1c(cc(C)cc1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3445549, "pref_name": "4-O-DEMETHYLEPIPODOPHYLLOTOXINYL-6'-CHLORONICOTINATE", "inchikey": "NPYGOJSUEQEDES-VZYCYIEDSA-N", "inchi": "InChI=1S/C27H22ClNO9/c1-33-19-5-13(6-20(34-2)24(19)30)22-14-7-17-18(37-11-36-17)8-15(14)25(16-10-35-27(32)23(16)22)38-26(31)12-3-4-21(28)29-9-12/h3-9,16,22-23,25,30H,10-11H2,1-2H3/t16-,22+,23-,25+/m0/s1", "smiles": "COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)c4ccc(Cl)nc4)c5cc6OCOc6cc25"}, {"compound_id": 3449602, "pref_name": "TIANSHIC ACID", "inchikey": "YFCZLXRIKFCQFU-BUHFOSPRSA-N", "inchi": "InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+", "smiles": "CCCCCCC(O)C(O)\\C=C\\C(O)CCCCCCC(=O)O"}, {"compound_id": 3215670, "pref_name": "2,4-IMIDAZOLIDINEDIONE, 1,3-BIS(2-HYDROXYETHYL)-5,5-DIMETHYL-", "inchikey": "ATIAIEWDRRJGSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2O4/c1-9(2)7(14)10(3-5-12)8(15)11(9)4-6-13/h12-13H,3-6H2,1-2H3", "smiles": "CC1(C)N(CCO)C(=O)N(CCO)C1=O"}, {"compound_id": 2127137, "pref_name": "LANINAMIVIR OCTANOATE", "inchikey": "UKTIJASCFRNWCB-RMIBSVFLSA-N", "inchi": "InChI=1S/C21H36N4O8/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25)/t13-,14+,17+,18+,19+/m0/s1", "smiles": "CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O"}, {"compound_id": 3252458, "pref_name": "HYDROXYMETHYLGLYCINATE", "inchikey": "WBTIFBJEYFLFFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO3/c5-2-4-1-3(6)7/h4-5H,1-2H2,(H,6,7)", "smiles": "C(C(=O)O)NCO"}, {"compound_id": 3259236, "pref_name": "DI-1-PROPENYL SULFIDE, (Z,Z)-", "inchikey": "RJDJXOBGMMKPMH-GLIMQPGKSA-N", "inchi": "InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-6H,1-2H3/b5-3-,6-4-", "smiles": "C/C=CS/C=CC"}, {"compound_id": 3256259, "pref_name": "TRICHLORO(CYCLOHEXYLMETHYL)SILANE", "inchikey": "NAHQHOCDGCGAJH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13Cl3Si/c8-11(9,10)6-7-4-2-1-3-5-7/h7H,1-6H2", "smiles": "Cl[Si](Cl)(Cl)CC1CCCCC1"}, {"compound_id": 2123905, "pref_name": "ESTROPIPATE", "inchikey": "HZEQBCVBILBTEP-ZFINNJDLSA-N", "inchi": "InChI=1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1", "smiles": "C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O"}, {"compound_id": 3225023, "pref_name": "3,4,5-TRIBROMOSALICYLANILIDE", "inchikey": "WLYIIDKKPCXCLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Br3NO2/c14-9-6-8(12(18)11(16)10(9)15)13(19)17-7-4-2-1-3-5-7/h1-6,18H,(H,17,19)", "smiles": "Oc1c(cc(Br)c(Br)c1Br)C(=O)Nc1ccccc1"}, {"compound_id": 3455422, "pref_name": "6-METHOXY-4-(PIPERIDIN-1-YLMETHYL)-2-PROPYL-2H-PYRAN-3(6H)-ONE", "inchikey": "DDJQENULBRSKPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO3/c1-3-7-13-15(17)12(10-14(18-2)19-13)11-16-8-5-4-6-9-16/h10,13-14H,3-9,11H2,1-2H3", "smiles": "CCCC1OC(OC)C=C(CN2CCCCC2)C1=O"}, {"compound_id": 3210667, "pref_name": "2-HYDROXYHEPT-4-OXYBENZOPHENONE", "inchikey": "HRFNCVKOUIZYTL-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24O3/c1-2-3-4-5-9-14-23-17-12-13-18(19(21)15-17)20(22)16-10-7-6-8-11-16/h6-8,10-13,15,21H,2-5,9,14H2,1H3", "smiles": "O=C(C=1C=CC=CC1)C2=CC=C(OCCCCCCC)C=C2O"}, {"compound_id": 3455238, "pref_name": "1-(5-N-BUTOXY-6-CHLORO-3-PYRIDYLMETHYL)-2-NITROIMINOIMIDAZOLIDINE ", "inchikey": "UPGFPZXLYKOWBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClN5O3/c1-2-3-6-22-11-7-10(8-16-12(11)14)9-18-5-4-15-13(18)17-19(20)21/h7-8H,2-6,9H2,1H3,(H,15,17)", "smiles": "CCCCOc1cc(CN2CCN/C/2=N\\[N+](=O)[O-])cnc1Cl"}, {"compound_id": 3450431, "pref_name": "6-CHLORO-2-((4-CHLOROPHENOXY)METHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "WTOALWZWLPQQLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2NO3/c16-9-1-4-11(5-2-9)20-8-14-18-13-6-3-10(17)7-12(13)15(19)21-14/h1-7H,8H2", "smiles": "Clc1ccc(OCC2=Nc3ccc(Cl)cc3C(=O)O2)cc1"}, {"compound_id": 3427451, "pref_name": "PICEATANNOL", "inchikey": "CDRPUGZCRXZLFL-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+", "smiles": "Oc1cc(O)cc(\\C=C\\c2ccc(O)c(O)c2)c1"}, {"compound_id": 3220819, "pref_name": "CYCLOHEXANEMETHANOL, .ALPHA.,.ALPHA.,4-TRIMETHYL-, 1-ACETATE", "inchikey": "HBNHCGDYYBMKJN-JGZJWPJOSA-N", "inchi": "InChI=1S/C12H22O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h9,11H,5-8H2,1-4H3/t9-,11+", "smiles": "C[C@H]1CC[C@H](CC1)C(C)(C)OC(C)=O"}, {"compound_id": 3198762, "pref_name": "N-(N-GLYCYL-L-LEUCYL)-L-TYROSINE", "inchikey": "AFWYPMDMDYCKMD-KBPBESRZSA-N", "inchi": "InChI=1/C17H25N3O5/c1-10(2)7-13(19-15(22)9-18)16(23)20-14(17(24)25)8-11-3-5-12(21)6-4-11/h3-6,10,13-14,21H,7-9,18H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)", "smiles": "O=C(O)C(NC(=O)C(NC(=O)CN)CC(C)C)CC1=CC=C(O)C=C1"}, {"compound_id": 3432219, "pref_name": "SID22406956 ", "inchikey": "CORCKTORTRFHJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O2S2/c1-7(2)17-12(16)10-8(3)14-13(18)15-11(10)9-5-4-6-19-9/h4-7,11H,1-3H3,(H2,14,15,18)", "smiles": "CC(C)OC(=O)C1=C(C)N=C(S)NC1c2cccs2"}, {"compound_id": 3215290, "pref_name": "PECTENOTOXIN 4", "inchikey": "KJWMGLBVDNMNQW-PRBXMARVSA-N", "inchi": "InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/t27-,28+,29+,31-,32+,33-,34?,35+,36+,37-,38-,39+,40-,42+,43+,44+,45?,46?,47+/m0/s1", "smiles": "C[C@@H]1CCO[C@@]([C@@H]1O)([C@@H]2CC3[C@H](O2)/C=C/C(=C/[C@@H](C[C@]4(CC[C@@H](O4)C56CC[C@@](O5)(C[C@@H](O6)[C@@H]7C(=O)C[C@@](O7)([C@H]([C@@H]8CCC9(O8)CCC[C@H](O9)[C@H](C(=O)O3)C)O)C)CO)C)C)/C)O"}, {"compound_id": 3209011, "pref_name": "4-CHLOROBUTYROPHENONE", "inchikey": "XLCJPQYALLFIPW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3", "smiles": "O=C(C1=CC=C(Cl)C=C1)CCC"}, {"compound_id": 3204459, "pref_name": "3-(ACETYLTHIO)-2-METHYLPROPIONIC ACID", "inchikey": "VFVHNRJEYQGRGE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)", "smiles": "O=C(SCC(C(=O)O)C)C"}, {"compound_id": 3236229, "pref_name": "LIQUIRITIGENIN", "inchikey": "FURUXTVZLHCCNA-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1", "smiles": "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21"}, {"compound_id": 3204156, "pref_name": "METHYL-2,4-DICHLOROPHENYLETHANOATE", "inchikey": "SRCVNBFTEARRJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2O2/c1-13-9(12)4-6-2-3-7(10)5-8(6)11/h2-3,5H,4H2,1H3", "smiles": "COC(=O)Cc1ccc(Cl)cc1Cl"}, {"compound_id": 3238014, "pref_name": "(R*,S*)-2,3-DIMETHYLSUCCINIC ACID", "inchikey": "KLZYRCVPDWTZLH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)", "smiles": "O=C(O)C(C)C(C(=O)O)C"}, {"compound_id": 3234806, "pref_name": "2-[[6-[1-[4-(2-AMINO-2-OXOETHYL)PHENOXY]-3-(PROPAN-2-YLAMINO)PROPAN-2-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBONYL]AMINO]PENTANEDIOIC ACID  (ATENOLOL MET 24 - 571)", "inchikey": "XXLUJWDAISLWML-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37N3O12/c1-12(2)27-10-15(11-38-14-5-3-13(4-6-14)9-17(26)29)39-25-21(34)19(32)20(33)22(40-25)23(35)28-16(24(36)37)7-8-18(30)31/h3-6,12,15-16,19-22,25,27,32-34H,7-11H2,1-2H3,(H2,26,29)(H,28,35)(H,30,31)(H,36,37)", "smiles": "O(c1ccc(CC(N)=O)cc1)CC(CNC(C)C)OC2OC(C(NC(CCC(O)=O)C(O)=O)=O)C(O)C(O)C2O"}, {"compound_id": 3230946, "pref_name": "(ALLYLTHIO)BENZENE", "inchikey": "QGNRLAFFKKBSIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10S/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2", "smiles": "C=CCSc1ccccc1"}, {"compound_id": 3255471, "pref_name": "SULOXIFEN", "inchikey": "HSOWGTFAGFRXKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2OS/c1-3-20(4-2)16-15-19-22(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3", "smiles": "CCN(CC)CCN=[S](=O)(c1ccccc1)c2ccccc2"}, {"compound_id": 3241417, "pref_name": "PENTASODIUM 7-[[3-(ACETYLAMINO)-4-[[4-[[5-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]-2-SULPHONATOPHENYL]AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONATE", "inchikey": "IBAMSWYXGYXUQF-UHFFFAOYSA-I", "inchi": "InChI=1/C41H29ClN10O18S5.5Na/c1-17(53)44-26-13-20(51-52-28-15-24-18(11-32(28)74(65,66)67)10-21(71(56,57)58)14-31(24)73(62,63)64)6-8-25(26)46-40-48-39(42)49-41(50-40)47-27-12-19(7-9-30(27)72(59,60)61)45-29-16-33(75(68,69)70)36(43)35-34(29)37(54)22-4-2-3-5-23(22)38(35)55;;;;;/h2-16,45H,43H2,1H3,(H,44,53)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,46,47,48,49,50);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(C(=C4)NC=5N=C(Cl)N=C(N5)NC6=CC=C(N=NC7=CC8=C(C=C(C=C8S(=O)(=O)[O-])S(=O)(=O)[O-])C=C7S(=O)(=O)[O-])C=C6NC(=O)C)S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]"}, {"compound_id": 3212788, "pref_name": "ETHYL N-(1-(4-FLUOROPHENYL)ETHYL)-N-FORMYL-3-OXOALANINATE", "inchikey": "BFUFOHMVMTXWGL-HQVZTVAUSA-N", "inchi": "InChI=1S/C14H16FNO4/c1-3-20-14(19)13(8-17)16(9-18)10(2)11-4-6-12(15)7-5-11/h4-10,13H,3H2,1-2H3/t10-,13+/m1/s1", "smiles": "CCOC(=O)C(C=O)N(C=O)C(C)c1ccc(F)cc1"}, {"compound_id": 3252202, "pref_name": "SILANAMINE, 1-METHOXY-", "inchikey": "VMMIGBGQMPISJP-UHFFFAOYSA-N", "inchi": "InChI=1S/CH7NOSi/c1-3-4-2/h2,4H2,1H3", "smiles": "CO[SiH2]N"}, {"compound_id": 3208231, "pref_name": "(1R)-6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-ENE-2-METHANOL", "inchikey": "RXBQNMWIQKOSCS-GKAPJAKFSA-N", "inchi": "InChI=1/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3", "smiles": "CC1(C)C2CC=C(CO)[C@@H]1C2"}, {"compound_id": 3257506, "pref_name": "TRIMETHYLSILYL (DIETHOXYPHOSPHINOYL)ACETATE", "inchikey": "VHIDZGBMGSRVHR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21O5PSi/c1-6-12-15(11,13-7-2)8-9(10)14-16(3,4)5/h6-8H2,1-5H3", "smiles": "O=C(O[Si](C)(C)C)CP(=O)(OCC)OCC"}, {"compound_id": 3238780, "pref_name": "2-METHYL-1H-INDOL-5-OL", "inchikey": "MDWJZBVEVLTXDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-6-4-7-5-8(11)2-3-9(7)10-6/h2-5,10-11H,1H3", "smiles": "Cc1cc2c([nH]1)ccc(O)c2"}, {"compound_id": 3442634, "pref_name": "7-CYANO-6-(2-OXOPYRROLIDINO)-N-PHENYL-2,3-DIHYDRO-1HPYRROLIZINE-5-CARBOXAMIDE", "inchikey": "YVKLMDABJPDINP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O2/c20-12-14-15-8-4-10-22(15)18(17(14)23-11-5-9-16(23)24)19(25)21-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,21,25)", "smiles": "O=C(Nc1ccccc1)c2c(N3CCCC3=O)c(C#N)c4CCCn24"}, {"compound_id": 3259915, "pref_name": "1-BROMO-3-(1-ETHOXYETHOXY)PROPANE", "inchikey": "OGVSYCZHGUMILG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15BrO2/c1-3-9-7(2)10-6-4-5-8/h7H,3-6H2,1-2H3", "smiles": "BrCCCOC(OCC)C"}, {"compound_id": 3245570, "pref_name": "1-BROMOPENTADECAFLUOROHEPTANE", "inchikey": "VPQQZKWYZYVTMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7BrF15/c8-6(19,20)4(15,16)2(11,12)1(9,10)3(13,14)5(17,18)7(21,22)23", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br"}, {"compound_id": 3218826, "pref_name": "ETHYL 4-(5-CHLORO-2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-2-YL)PIPERIDINE-1-CARBOXYLATE", "inchikey": "BEBFRFMLVIJOSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3O3/c1-2-22-15(21)18-7-5-11(6-8-18)19-13-4-3-10(16)9-12(13)17-14(19)20/h3-4,9,11H,2,5-8H2,1H3,(H,17,20)", "smiles": "CCOC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1ccc(Cl)c2"}, {"compound_id": 3430124, "pref_name": "5-HEXYL-2-PHENOXYPHENOL", "inchikey": "SXGQGHHNOWYMRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O2/c1-2-3-4-6-9-15-12-13-18(17(19)14-15)20-16-10-7-5-8-11-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3", "smiles": "CCCCCCc1ccc(Oc2ccccc2)c(O)c1"}, {"compound_id": 3211655, "pref_name": "ACETYLSULFAPYRIDIN-O-GLUKURONID", "inchikey": "QFECQALAOHMGAT-YUAHOQAQSA-N", "inchi": "InChI=1S/C19H21N3O10S/c1-9(23)21-10-2-5-12(6-3-10)33(29,30)22-13-7-4-11(8-20-13)31-19-16(26)14(24)15(25)17(32-19)18(27)28/h2-8,14-17,19,24-26H,1H3,(H,20,22)(H,21,23)(H,27,28)/t14-,15-,16+,17-,19+/m0/s1", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cn1"}, {"compound_id": 3453299, "pref_name": "5-(DIMETHYLAMINO)-2-(2,5-DIMETHYLPHENYL)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "HBZYEUZXZGLVON-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2S2/c1-11-5-6-12(2)14(7-11)15(10-16)18-8-13(9-19-15)17(3)4/h5-7,13H,8-9H2,1-4H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2cc(C)ccc2C"}, {"compound_id": 3202165, "pref_name": "SILANE, TRIS[(1-METHYLETHENYL)OXY]PHENYL-", "inchikey": "XGIZTLFJCDBRDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O3Si/c1-12(2)16-19(17-13(3)4,18-14(5)6)15-10-8-7-9-11-15/h7-11H,1,3,5H2,2,4,6H3", "smiles": "CC(=C)O[Si](OC(C)=C)(OC(C)=C)C1=CC=CC=C1;CC(=C)O[Si](OC(C)=C)(OC(C)=C)c1ccccc1"}, {"compound_id": 3197282, "pref_name": "4-CHLORO-A,A,A-TRIFLUORO-M-TOLUIDINE", "inchikey": "ASPDJZINBYYZRU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2", "smiles": "FC(F)(F)C1=CC(N)=CC=C1Cl"}, {"compound_id": 3459867, "pref_name": "2-(4-CHLOROBENZYLIDENE)-5-(4-FLUOROPHENYL)-7-METHYL-3-OXO-2,3-DIHYDRO-5HTHIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLIC ACID(4-FLUOROPHENYL)AMIDE", "inchikey": "JPBDFDGBYWBDSD-HYARGMPZSA-N", "inchi": "InChI=1S/C27H18ClF2N3O2S/c1-15-23(25(34)32-21-12-10-20(30)11-13-21)24(17-4-8-19(29)9-5-17)33-26(35)22(36-27(33)31-15)14-16-2-6-18(28)7-3-16/h2-14,24H,1H3,(H,32,34)/b22-14+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccc(Cl)cc3)\\C2=O)c4ccc(F)cc4)C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3249798, "pref_name": "3-(PERFLUOROOCTYL)PROPYL IODIDE", "inchikey": "AXUBYTAXJHIPJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6F17I/c12-4(13,2-1-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-3H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCI"}, {"compound_id": 3206579, "pref_name": "[(2,4,6-TRIBROMOPHENOXY)METHYL]OXIRANE", "inchikey": "NXJGWHGJPITYOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7Br3O2/c10-5-1-7(11)9(8(12)2-5)14-4-6-3-13-6/h1-2,6H,3-4H2", "smiles": "BrC=1C=C(Br)C(OCC2OC2)=C(Br)C1"}, {"compound_id": 3426632, "pref_name": "2-METHOXY-5-(3,4,5-TRIMETHOXYPHENETHYL)PHENOL ", "inchikey": "UXDFUVFNIAJEGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3", "smiles": "COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3428069, "pref_name": "2-(1-((R)-2-MERCAPTOPENTANAMIDO)CYCLOPENTANECARBOXAMIDO)-3-(6-(THIOPHEN-3-YL)PYRIDIN-3-YL)PROPANOIC ACID ", "inchikey": "QXMSHRAINFQLIJ-MUMRKEEXSA-N", "inchi": "InChI=1S/C23H29N3O4S2/c1-2-5-19(31)20(27)26-23(9-3-4-10-23)22(30)25-18(21(28)29)12-15-6-7-17(24-13-15)16-8-11-32-14-16/h6-8,11,13-14,18-19,31H,2-5,9-10,12H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t18?,19-/m1/s1", "smiles": "CCC[C@@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(nc2)c3ccsc3)C(=O)O"}, {"compound_id": 3445223, "pref_name": "METHYL 12-ISOPROPYLAMINO-13-NITRO-7-OXO DEHYDRODEISOPROPYLABIETATE", "inchikey": "ZTGMMKAPFNKMML-HMXCVIKNSA-N", "inchi": "InChI=1S/C21H28N2O5/c1-12(2)22-15-10-14-13(9-16(15)23(26)27)17(24)11-18-20(14,3)7-6-8-21(18,4)19(25)28-5/h9-10,12,18,22H,6-8,11H2,1-5H3/t18-,20-,21-/m1/s1", "smiles": "COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC(=O)c3cc(c(NC(C)C)cc23)[N+](=O)[O-]"}, {"compound_id": 3198509, "pref_name": "1,5-DIMETHYL-1-VINYLHEX-4-ENYL 3-PHENYLPROPIONATE", "inchikey": "RBQBQDDJTGLLOK-UHFFFAOYSA-N", "inchi": "InChI=1/C19H26O2/c1-5-19(4,15-9-10-16(2)3)21-18(20)14-13-17-11-7-6-8-12-17/h5-8,10-12H,1,9,13-15H2,2-4H3", "smiles": "O=C(OC(C=C)(C)CCC=C(C)C)CCC=1C=CC=CC1"}, {"compound_id": 3453912, "pref_name": "METHYL 2-METHOXY-2-(3-(PHENOXYMETHYL)PHENYL)ACETATE", "inchikey": "NDTHDQUOZVMIKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O4/c1-19-16(17(18)20-2)14-8-6-7-13(11-14)12-21-15-9-4-3-5-10-15/h3-11,16H,12H2,1-2H3", "smiles": "COC(C(=O)OC)c1cccc(COc2ccccc2)c1"}, {"compound_id": 3222854, "pref_name": "2-(O-METHOXYPHENOXY)THIAZOLE", "inchikey": "HMYOSXCMLRLQFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2S/c1-12-8-4-2-3-5-9(8)13-10-11-6-7-14-10/h2-7H,1H3", "smiles": "COc1c(Oc2nccs2)cccc1"}, {"compound_id": 3256350, "pref_name": "BUTANE, 1-[2-(1,1-DIMETHYLETHOXY)ETHOXY]-", "inchikey": "RLKKZSSOQABBHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c1-5-6-7-11-8-9-12-10(2,3)4/h5-9H2,1-4H3", "smiles": "CCCCOCCOC(C)(C)C"}, {"compound_id": 3454720, "pref_name": "2-(METHYL(PHENYL)AMINO)THIAZOL-4(5H)-ONE", "inchikey": "UCGNJODOJYFIBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2OS/c1-12(8-5-3-2-4-6-8)10-11-9(13)7-14-10/h2-6H,7H2,1H3", "smiles": "CN(C1=NC(=O)CS1)c2ccccc2"}, {"compound_id": 3429926, "pref_name": "N-P-TOLYL-4-(3-P-TOLYL-THIOUREIDO)-BENZENESULFONAMIDE ", "inchikey": "MTWPDVYWKZQPMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O2S2/c1-15-3-7-17(8-4-15)22-21(27)23-18-11-13-20(14-12-18)28(25,26)24-19-9-5-16(2)6-10-19/h3-14,24H,1-2H3,(H2,22,23,27)", "smiles": "Cc1ccc(NC(=S)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(C)cc3)cc1"}, {"compound_id": 3431182, "pref_name": "RHINACANTHONE", "inchikey": "GAQRLJKQPBBUSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-15(2)7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-8-15/h3-6H,7-8H2,1-2H3", "smiles": "CC1(C)COC2=C(C1)C(=O)C(=O)c3ccccc23"}, {"compound_id": 3238626, "pref_name": "FLOTRENIZINE", "inchikey": "DWUQCHRDSFIOAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H38F2N2O/c1-31(2,3)26-12-6-23(7-13-26)29(36)5-4-18-34-19-21-35(22-20-34)30(24-8-14-27(32)15-9-24)25-10-16-28(33)17-11-25/h6-17,29-30,36H,4-5,18-22H2,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)C(O)CCCN2CCN(CC2)C(c3ccc(F)cc3)c4ccc(F)cc4"}, {"compound_id": 3217553, "pref_name": "1,2-CYCLOHEXANEDICARBOXYLIC ACID, 4-METHYL-", "inchikey": "YWVFNWVZBAWOOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)", "smiles": "CC1CCC(C(C1)C(O)=O)C(O)=O"}, {"compound_id": 3193329, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 10 EO", "inchikey": "YBWHANUNVGTTIU-OUKQBFOZSA-N", "inchi": "InChI=1S/C38H77NO10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-40-21-23-42-25-27-44-29-31-46-33-35-48-37-38-49-36-34-47-32-30-45-28-26-43-24-22-41-20-18-39/h12-13H,2-11,14-39H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3454543, "pref_name": "(2S,3R)-3-HYDROXY-N-(3-METHOXY-4-(PENT-2-YNYLOXY)PHENETHYL)-2-(METHYLSULFONAMIDO)BUTANAMIDE", "inchikey": "WLRHPVZVBDFUMA-KDOFPFPSSA-N", "inchi": "InChI=1S/C19H28N2O6S/c1-5-6-7-12-27-16-9-8-15(13-17(16)26-3)10-11-20-19(23)18(14(2)22)21-28(4,24)25/h8-9,13-14,18,21-22H,5,10-12H2,1-4H3,(H,20,23)/t14-,18+/m1/s1", "smiles": "CCC#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)C)[C@@H](C)O)cc1OC"}, {"compound_id": 3455542, "pref_name": "PYRENOCINE M", "inchikey": "MHWLDZQZIGJTLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O4/c1-3-4-5-6-10-9(8-13)11(15-2)7-12(14)16-10/h7,13H,3-6,8H2,1-2H3", "smiles": "CCCCCC1=C(CO)C(=CC(=O)O1)OC"}, {"compound_id": 3455080, "pref_name": "2-CHLOROMETHYL-1-METHYL-BENZIMIDAZOLE", "inchikey": "WRGVPFAJPMIYOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN2/c1-12-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6H2,1H3", "smiles": "Cn1c(CCl)nc2ccccc12"}, {"compound_id": 3446341, "pref_name": "ETHYL 4-(PHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "MNHKXPAQAMSFGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N4O2/c1-2-27-21(26)18-13-22-20-17(19(18)24-15-9-5-3-6-10-15)14-23-25(20)16-11-7-4-8-12-16/h3-14H,2H2,1H3,(H,22,24)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4ccccc4"}, {"compound_id": 3260786, "pref_name": "NITROSOFLUOMETURON", "inchikey": "GATFTCRUEFFBQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10F3N3O2/c1-15(2)9(17)16(14-18)8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3", "smiles": "CN(C)C(=O)N(N=O)c1cccc(c1)C(F)(F)F"}, {"compound_id": 3224844, "pref_name": "POTASSIUM 2-(1'-ETHOXY)ETHOXYPROPANOATE", "inchikey": "FRGRNGNKLISCCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O4/c1-4-10-6(3)11-5(2)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)", "smiles": "[K+].CC(OC(C)C([O-])=O)OCC"}, {"compound_id": 3437189, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(5-PROPOXY-2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "UWTTXYWKHZQTKW-SYDIUPFYSA-N", "inchi": "InChI=1S/C22H27N5O5/c1-2-7-31-13-4-5-14-12(8-13)3-6-15(14)26-20-17-21(24-10-23-20)27(11-25-17)22-19(30)18(29)16(9-28)32-22/h4-5,8,10-11,15-16,18-19,22,28-30H,2-3,6-7,9H2,1H3,(H,23,24,26)/t15?,16-,18-,19-,22-/m1/s1", "smiles": "CCCOc1ccc2C(CCc2c1)Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O"}, {"compound_id": 3212953, "pref_name": "BENZ[CD]INDOL-2(1H)-ONE, 6-BROMO-1-ETHYL-", "inchikey": "KHABYXGVKDDLGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10BrNO/c1-2-15-11-7-6-10(14)8-4-3-5-9(12(8)11)13(15)16/h3-7H,2H2,1H3", "smiles": "CCn1c(=O)c2cccc3c(Br)ccc1c23"}, {"compound_id": 3193128, "pref_name": "MALONIC ACID, FURFURYLIDENE-, DIETHYL ESTER", "inchikey": "IRUZVWQOYLRAQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O5/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h5-8H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(=Cc1ccco1)C(=O)OCC"}, {"compound_id": 2125583, "pref_name": "VARENICLINE TARTRATE", "inchikey": "TWYFGYXQSYOKLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "O=C(O)C(O)C(O)C(=O)O.c1cnc2cc3c(cc2n1)C1CNCC3C1"}, {"compound_id": 3248637, "pref_name": "TRIXOLANE", "inchikey": "ZIOBPMQEBOCFLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO6/c1-18(13-9-15(20-2)17(22-4)16(10-13)21-3)24-12-14(25-18)11-19-5-7-23-8-6-19/h9-10,14H,5-8,11-12H2,1-4H3", "smiles": "COc1cc(cc(OC)c1OC)C2(C)OCC(CN3CCOCC3)O2"}, {"compound_id": 3259134, "pref_name": "5-[(3-CARBOXY-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)[4-[(4-TOLYL)AMINO]PHENYL]METHYL]-3-METHYLSALICYLIC ACID", "inchikey": "FLHLRJRHAMSIBS-YYADALCUSA-N", "inchi": "InChI=1S/C30H25NO6/c1-16-4-8-22(9-5-16)31-23-10-6-19(7-11-23)26(20-12-17(2)27(32)24(14-20)29(34)35)21-13-18(3)28(33)25(15-21)30(36)37/h4-15,31-32H,1-3H3,(H,34,35)(H,36,37)/b26-21+", "smiles": "Cc1ccc(Nc2ccc(cc2)C(/c3cc(C)c(O)c(c3)C(O)=O)=C4/C=C(C)C(=O)C(=C4)C(O)=O)cc1"}, {"compound_id": 3241543, "pref_name": "ETILEFRINE PIVALATE", "inchikey": "DRMHNJGOEAYOIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO3/c1-5-16-10-13(17)11-7-6-8-12(9-11)19-14(18)15(2,3)4/h6-9,13,16-17H,5,10H2,1-4H3", "smiles": "CCNCC(O)c1cccc(OC(=O)C(C)(C)C)c1"}, {"compound_id": 3261252, "pref_name": "4'-HYDROXYTAMOXIFEN", "inchikey": "DODQJNMQWMSYGS-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-", "smiles": "CC/C(=C(c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)O"}, {"compound_id": 3260597, "pref_name": "SAMBUNIGRIN", "inchikey": "ZKSZEJFBGODIJW-YOVYLDAJSA-N", "inchi": "InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1", "smiles": "C1=CC=C(C=C1)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O"}, {"compound_id": 3238714, "pref_name": "N,N'-DICINNAMYLIDENEETHYLENEDIAMINE", "inchikey": "LDGZMDNYSFJCDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N2/c1-3-9-19(10-4-1)13-7-15-21-17-18-22-16-8-14-20-11-5-2-6-12-20/h1-16H,17-18H2", "smiles": "N(=CC=CC=1C=CC=CC1)CCN=CC=CC=2C=CC=CC2"}, {"compound_id": 3195397, "pref_name": "JWH-250", "inchikey": "FFLSJIQJQKDDCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO2/c1-3-4-9-14-23-16-19(18-11-6-7-12-20(18)23)21(24)15-17-10-5-8-13-22(17)25-2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3", "smiles": "CCCCCn1cc(C(=O)Cc2ccccc2OC)c2ccccc12"}, {"compound_id": 3202990, "pref_name": "HYDROMORPHONE 3-SULFATE", "inchikey": "XXRHORKOBJFKDL-YNHQPCIGSA-N", "inchi": "InChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2,5,10-11,16H,3-4,6-8H2,1H3,(H,20,21,22)/t10-,11+,16-,17-/m0/s1", "smiles": "CN1CC[C@]23[C@H]4CCC(=O)[C@@H]3Oc3c(ccc(C[C@@H]14)c23)OS(=O)(=O)O"}, {"compound_id": 2127927, "pref_name": "PROPAFENONE", "inchikey": "JWHAUXFOSRPERK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3", "smiles": "CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1"}, {"compound_id": 3459598, "pref_name": "(2S,4AS,8R,8AR)-4,4,7-TRIMETHYL-2-(3,4,5-TRIMETHOXYPHENYL)-3,4,4A,5,8,8A-HEXAHYDRO-2H-CHROMEN-8-OL", "inchikey": "TZKSJOLXCRMXLE-ZWQIFLOQSA-N", "inchi": "InChI=1S/C21H30O5/c1-12-7-8-14-19(18(12)22)26-17(11-21(14,2)3)13-9-15(23-4)20(25-6)16(10-13)24-5/h7,9-10,14,17-19,22H,8,11H2,1-6H3/t14-,17+,18-,19-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2CC(C)(C)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2"}, {"compound_id": 3239133, "pref_name": "ETHYL 4-METHYLNONAN-1-OATE", "inchikey": "KANLVRWHSMXIIN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-4-6-7-8-11(3)9-10-12(13)14-5-2/h11H,4-10H2,1-3H3", "smiles": "O=C(OCC)CCC(C)CCCCC"}, {"compound_id": 3254017, "pref_name": "BACITRACIN A", "inchikey": "CLKOFPXJLQSYAH-YBVXDRQKSA-N", "inchi": 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"InChI=1/C11H13N3O5/c15-7-12-4-2-1-3-10(14-9-17)11(18)19-6-5-13-8-16/h10H,1-6H2", "smiles": "O=C=NCCOC(=O)C(N=C=O)CCCCN=C=O"}, {"compound_id": 2124740, "pref_name": "NARATRIPTAN HYDROCHLORIDE", "inchikey": "AWEZYKMQFAUBTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O2S.ClH/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14;/h3-4,11-12,14,18-19H,5-10H2,1-2H3;1H", "smiles": "CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.Cl"}, {"compound_id": 3213790, "pref_name": "DIETHYL 2,4-DIMETHYLPYRROLE-3,5-DICARBOXYLATE", "inchikey": "XSBSXJAYEPDGSF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO4/c1-5-16-11(14)9-7(3)10(13-8(9)4)12(15)17-6-2/h13H,5-6H2,1-4H3", "smiles": "O=C(OCC)C=1NC(=C(C(=O)OCC)C1C)C"}, {"compound_id": 3453823, "pref_name": "O-ETHYL S-ISOPROPYL 2-OXOOXAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "YMEDTTDSJBHIIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16NO4PS/c1-4-13-14(11,15-7(2)3)9-5-6-12-8(9)10/h7H,4-6H2,1-3H3", "smiles": "CCOP(=O)(SC(C)C)N1CCOC1=O"}, {"compound_id": 2321213, "pref_name": "BUTETHAL", "inchikey": "STDBAQMTJLUMFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)", "smiles": "CCCCC1(CC)C(=O)NC(=O)NC1=O"}, {"compound_id": 3193183, "pref_name": "3,5,6,10,16-PENTAHYDROXYGRAYANOTOXAN-14-YL PROPANOATE (ASEBOTOXIN I)", "inchikey": "UVIOAKNWFGGRCJ-SZLBESSXSA-N", "inchi": "InChI=1S/C23H38O7/c1-6-17(26)30-18-12-7-8-13-21(5,28)14-9-15(24)19(2,3)23(14,29)16(25)10-22(13,18)11-20(12,4)27/h12-16,18,24-25,27-29H,6-11H2,1-5H3/t12-,13+,14+,15+,16-,18?,20-,21-,22+,23+/m1/s1", "smiles": "CCC(=O)OC1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O"}, {"compound_id": 3457613, "pref_name": "ACONITANE-4,8,9-TRIOL,20-ETHYL-1,14,16-TRIMETHOXY-4-(2-(ACETYLAMINO)BENZOATE)MONOHYDROBROMIDE(1-ALPHA,14-ALPHA,16-BETA)", "inchikey": "CFFYROOPXPKMEQ-VJQNPKKXSA-N", "inchi": "InChI=1S/C32H44N2O8.BrH/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5;/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35);1H/t19-,20-,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+;/m1./s1", "smiles": "Br.CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]2C[C@H](C13)[C@@]5(O)C[C@H](OC)[C@H]6C[C@@H]4[C@]5(O)[C@H]6OC)OC(=O)c7ccccc7NC(=O)C"}, {"compound_id": 3449434, "pref_name": "2-(4-(4-METHOXYPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "FDJPDPAQCNAEKI-LDADJPATSA-N", "inchi": "InChI=1S/C17H19NO4/c1-3-21-18-12-13-20-15-6-10-17(11-7-15)22-16-8-4-14(19-2)5-9-16/h4-12H,3,13H2,1-2H3/b18-12+", "smiles": "CCO\\N=C\\COc1ccc(Oc2ccc(OC)cc2)cc1"}, {"compound_id": 3210181, "pref_name": "2-CHLORO-10H-PHENOTHIAZINE-10-CARBONYL CHLORIDE", "inchikey": "WIUVDRZGTJXTCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2NOS/c14-8-5-6-12-10(7-8)16(13(15)17)9-3-1-2-4-11(9)18-12/h1-7H", "smiles": 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"O(C=COC)C"}, {"compound_id": 3236615, "pref_name": "METHYL 3-METHOXY-O,\u00df-DIMETHYL-L-TYROSINATE", "inchikey": "GVFHYRBEKBBJQE-MYIOLCAUSA-N", "inchi": "InChI=1/C13H19NO4/c1-8(12(14)13(15)18-4)9-5-6-10(16-2)11(7-9)17-3/h5-8,12H,14H2,1-4H3", "smiles": "O=C(OC)C(N)C(C1=CC=C(OC)C(OC)=C1)C"}, {"compound_id": 2321452, "pref_name": "MK-0773", "inchikey": "GBEUKTWTUSPHEE-PAWGCEJPSA-N", "inchi": "InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32)/t15?,16?,17?,18-,21?,26+,27-/m1/s1", "smiles": "CN1C(=O)C(F)=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)NCc4nc5ncccc5[nH]4)C3CCC12"}, {"compound_id": 3239295, "pref_name": "(2S,3S,4S,5R)-6-[5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXOCHROMEN-3-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "VVZWHOMBDMMRSC-XTLXVGOWSA-N", "inchi": 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4-(4-(3-(2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "VEMGOFHYTBUIGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20F4N4O2S2/c1-3-32-19(31)16-11(2)27-20(33)29-17(16)12-7-9-13(10-8-12)28-21(34)30-18-14(22(24,25)26)5-4-6-15(18)23/h4-10,17H,3H2,1-2H3,(H2,27,29,33)(H2,28,30,34)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3c(F)cccc3C(F)(F)F)cc2"}, {"compound_id": 2129485, "pref_name": "VALGANCICLOVIR", "inchikey": "WPVFJKSGQUFQAP-GKAPJAKFSA-N", "inchi": "InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21"}, {"compound_id": 2130769, "pref_name": "SUCROSE", "inchikey": "CZMRCDWAGMRECN-UGDNZRGBSA-N", "inchi": "InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1", "smiles": "OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3205658, "pref_name": "7-HYDROXYCHLORPROMAZINE", "inchikey": "HICFFJZGXWEIHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2OS/c1-19(2)8-3-9-20-14-6-5-13(21)11-17(14)22-16-7-4-12(18)10-15(16)20/h4-7,10-11,21H,3,8-9H2,1-2H3", "smiles": "CN(C)CCCN1c2ccc(cc2Sc2ccc(cc12)Cl)O"}, {"compound_id": 2126731, "pref_name": "FLAVOXATE", "inchikey": "SPIUTQOUKAMGCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3", "smiles": "Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O"}, {"compound_id": 3257885, "pref_name": "N-CHLOROACETYL-L-LEUCINE", "inchikey": "VDUNMYRYEYROFL-LURJTMIESA-N", "inchi": "InChI=1/C8H14ClNO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)", "smiles": "O=C(NC(C(=O)O)CC(C)C)CCl"}, {"compound_id": 3429619, "pref_name": "(2R,3R,4S,5R)-2-(6-(4-METHYL-BENZYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "GSNRZPKLEWMHHM-SCFUHWHPSA-N", "inchi": "InChI=1S/C18H21N5O4/c1-10-2-4-11(5-3-10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1", "smiles": "Cc1ccc(CNc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1"}, {"compound_id": 3430972, "pref_name": "3,6-O,O-DIACETYLSWIETENOLIDE", "inchikey": "CSIWFZIPPCUIRA-RQWQTWRTSA-N", "inchi": "InChI=1S/C31H38O10/c1-15(32)39-23(28(36)37-7)24-29(3,4)26(40-16(2)33)18-13-17-19(31(24,6)25(18)35)10-11-30(5)20(17)14-22(34)41-27(30)21-9-8-12-38-21/h8-9,12,18-19,23-24,26-27H,10-11,13-14H2,1-7H3/t18-,19+,23-,24+,26-,27+,30-,31-/m1/s1", "smiles": "COC(=O)[C@H](OC(=O)C)[C@H]1C(C)(C)[C@H](OC(=O)C)[C@@H]2CC3=C4CC(=O)O[C@@H](c5occc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O"}, {"compound_id": 3217491, "pref_name": "PROPINETIDINE", "inchikey": "BPWLAJREXKWKSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO2/c1-3-11-19(22-18(21)4-2)12-15-20(16-13-19)14-10-17-8-6-5-7-9-17/h1,5-9H,4,10-16H2,2H3", "smiles": "CCC(=O)OC1(CCN(CCc2ccccc2)CC1)CC#C"}, {"compound_id": 3450689, "pref_name": "N'-BENZYLIDENE-1-(4-(TRIFLUOROMETHYL)PHENYL)-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "CJJVBTLCOVVLEH-MNDYBZJGSA-N", "inchi": "InChI=1S/C26H17F3N4O/c27-26(28,29)18-12-10-17(11-13-18)23-24-20(19-8-4-5-9-21(19)31-24)14-22(32-23)25(34)33-30-15-16-6-2-1-3-7-16/h1-15,31H,(H,33,34)/b30-15-", "smiles": "FC(F)(F)c1ccc(cc1)c2nc(cc3c4ccccc4[nH]c23)C(=O)N\\N=C/c5ccccc5"}, {"compound_id": 3456183, "pref_name": "N-(PYRIDIN-3-YL)-1-PHENYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "IYFGAPBTSUTYHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N4O/c17-16(18,19)14-13(15(24)21-11-5-4-8-20-9-11)10-23(22-14)12-6-2-1-3-7-12/h1-10H,(H,21,24)", "smiles": "FC(F)(F)c1nn(cc1C(=O)Nc2cccnc2)c3ccccc3"}, {"compound_id": 3225813, "pref_name": "BENZENESULFONIC ACID, 4-CHLORO-3-[4-[[4-(DIMETHYLAMINO)PHENYL]METHYLENE]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]-", "inchikey": "CJLLDOWWBVHSAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O4S/c1-12-16(10-13-4-6-14(7-5-13)22(2)3)19(24)23(21-12)18-11-15(28(25,26)27)8-9-17(18)20/h4-11H,1-3H3,(H,25,26,27)/b16-10+", "smiles": "CN(C)c1ccc(/C=C/2C(=NN(C2=O)c2c(Cl)ccc(c2)S(=O)(=O)O)C)cc1"}, {"compound_id": 3429534, "pref_name": "FLUAZIFOP", "inchikey": "YUVKUEAFAVKILW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)", "smiles": "CC(Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1)C(=O)O"}, {"compound_id": 3240024, "pref_name": "3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE", "inchikey": "FTUHJYUSTWIPBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-11H", "smiles": "Clc1ccc(cc1)c1nn(cc1C=O)c1ccccc1"}, {"compound_id": 3251136, "pref_name": "1H-IMIDAZOLE-4-CARBOXYLIC ACID", "inchikey": "NKWCGTOZTHZDHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)", "smiles": "C1=C(NC=N1)C(=O)O"}, {"compound_id": 3257605, "pref_name": "TRIBUTYLTIN O-IODOBENZOATE", "inchikey": "DJGLVFXPYMMDKC-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H5IO2.3C4H9.Sn/c8-6-4-2-1-3-5(6)7(9)10;3*1-3-4-2;/h1-4H,(H,9,10);3*1,3-4H2,2H3;/q;;;;+1/p-1", "smiles": "CCCC[Sn](|[O]C(=O)c1ccccc1I)(CCCC)CCCC"}, {"compound_id": 3255707, "pref_name": "METHYL TRANS-(\u00b1)-3-(DIMETHOXYMETHYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE", "inchikey": "AOLAMWZAGOXVJB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O4/c1-10(2)6(8(11)12-3)7(10)9(13-4)14-5/h6-7,9H,1-5H3", "smiles": "O=C(OC)C1C(C(OC)OC)C1(C)C"}, {"compound_id": 3255266, "pref_name": "N2,N6-BIS(2,4-DINITROPHENYL)-L-LYSINE", "inchikey": "XFVSVNWYIWINEC-HNNXBMFYSA-N", "inchi": "InChI=1/C18H18N6O10/c25-18(26)15(20-14-7-5-12(22(29)30)10-17(14)24(33)34)3-1-2-8-19-13-6-4-11(21(27)28)9-16(13)23(31)32/h4-7,9-10,15,19-20H,1-3,8H2,(H,25,26)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCCCNC2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3429418, "pref_name": "E-N-BENZOXAZOL-2-YL-N'-[1-QUINOLIN-2-YL-ETHYLIDENE]-HYDRAZINE ", "inchikey": "CBBXHKJWAJOIPF-CIAFOILYSA-N", "inchi": "InChI=1S/C18H14N4O/c1-12(14-11-10-13-6-2-3-7-15(13)19-14)21-22-18-20-16-8-4-5-9-17(16)23-18/h2-11H,1H3,(H,20,22)/b21-12+", "smiles": "C\\C(=N/Nc1oc2ccccc2n1)\\c3ccc4ccccc4n3"}, {"compound_id": 3247931, "pref_name": "MC-RE", "inchikey": "KGCDSBLLONXKBZ-CGABAVKJSA-N", "inchi": "InChI=1S/C48H70N10O14/c1-25(23-26(2)36(72-8)24-31-13-10-9-11-14-31)16-17-32-27(3)40(62)56-35(46(68)69)18-20-37(59)58(7)30(6)43(65)52-29(5)42(64)55-33(15-12-22-51-48(49)50)45(67)57-39(47(70)71)28(4)41(63)54-34(44(66)53-32)19-21-38(60)61/h9-11,13-14,16-17,23,26-29,32-36,39H,6,12,15,18-22,24H2,1-5,7-8H3,(H,52,65)(H,53,66)(H,54,63)(H,55,64)(H,56,62)(H,57,67)(H,60,61)(H,68,69)(H,70,71)(H4,49,50,51)/b17-16+,25-23+/t26-,27-,28-,29+,32-,33-,34-,35+,36-,39+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCC(O)=O)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3236477, "pref_name": "2,6-DINITRO-4-METHYLANILINE", "inchikey": "MOOOPNRPJGZXPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3", "smiles": "Cc1cc(c(N)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3234993, "pref_name": "4-VINYLCYCLOHEXYL ACETATE", "inchikey": "OYQZJQGITSAUBC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h3,9-10H,1,4-7H2,2H3", "smiles": "O=C(OC1CCC(C=C)CC1)C"}, {"compound_id": 3254929, "pref_name": "8-SEC-BUTYL-5,6,7,8-TETRAHYDROQUINOLINE", "inchikey": "VEUUOOHXJMZARX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N/c1-3-10(2)12-8-4-6-11-7-5-9-14-13(11)12/h5,7,9-10,12H,3-4,6,8H2,1-2H3", "smiles": "CCC(C)C1CCCc2cccnc12"}, {"compound_id": 3456187, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N-ETHYL-1,5-DIMETHYL-3-NITRO-4-PROPOXY-1H-PYRROL-2-AMINE", "inchikey": "VASLLEFBDWAETA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O3/c1-5-9-25-16-12(3)20(4)17(15(16)22(23)24)21(6-2)11-13-7-8-14(18)19-10-13/h7-8,10H,5-6,9,11H2,1-4H3", "smiles": "CCCOc1c(C)n(C)c(N(CC)Cc2ccc(Cl)nc2)c1[N+](=O)[O-]"}, {"compound_id": 3446432, "pref_name": "7-MORPHOLINO-5-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-2-AMINE", "inchikey": "IZMZIKNMALDAFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N5O/c18-15-5-4-13-14(21-6-2-1-3-7-21)12-16(20-17(13)19-15)22-8-10-23-11-9-22/h4-5,12H,1-3,6-11H2,(H2,18,19,20)", "smiles": "Nc1ccc2c(cc(nc2n1)N3CCOCC3)N4CCCCC4"}, {"compound_id": 3434996, "pref_name": "1-METHOXYCARBONYL-BETA-CARBOLINE", "inchikey": "FRNCTTUBAHKEBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O2/c1-17-13(16)12-11-9(6-7-14-12)8-4-2-3-5-10(8)15-11/h2-7,15H,1H3", "smiles": "COC(=O)c1nccc2c3ccccc3[nH]c12"}, {"compound_id": 3232739, "pref_name": "(E)-HEXADEC-9-ENOIC ACID", "inchikey": "SECPZKHBENQXJG-BQYQJAHWSA-N", "inchi": "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+", "smiles": "CCCCCCC=CCCCCCCCC(O)=O"}, {"compound_id": 3250041, "pref_name": "N-ACETYL-(1-AMINO-2-NAPHTHOL-6-SULFONIC ACID)", "inchikey": "DDCAHQIINGNWDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO5S/c1-7(14)13-12-10-4-3-9(19(16,17)18)6-8(10)2-5-11(12)15/h2-6,15H,1H3,(H,13,14)(H,16,17,18)", "smiles": "CC(=O)Nc1c(O)ccc2cc(ccc12)S(=O)(=O)O"}, {"compound_id": 3200131, "pref_name": "PERFLUOROHEXANOIC ACID (PFHXA)", "inchikey": "PXUULQAPEKKVAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)", "smiles": "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3459180, "pref_name": "8-METHOXY-3-(5-(2-HYDROXYBENZOYL)PYRIDIN-2-YL)COUMARIN", "inchikey": "IENZPKQHRLWEGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15NO5/c1-27-19-8-4-5-13-11-16(22(26)28-21(13)19)17-10-9-14(12-23-17)20(25)15-6-2-3-7-18(15)24/h2-12,24H,1H3", "smiles": "COc1cccc2C=C(C(=O)Oc12)c3ccc(cn3)C(=O)c4ccccc4O"}, {"compound_id": 3438072, "pref_name": "2-(1-((4-ETHOXYBENZYLIDENEAMINO)METHYL)CYCLOHEXYL)ACETIC ACID", "inchikey": "OGPMKOUTEIPXGY-CPNJWEJPSA-N", "inchi": "InChI=1S/C18H25NO3/c1-2-22-16-8-6-15(7-9-16)13-19-14-18(12-17(20)21)10-4-3-5-11-18/h6-9,13H,2-5,10-12,14H2,1H3,(H,20,21)/b19-13+", "smiles": "CCOc1ccc(\\C=N\\CC2(CC(=O)O)CCCCC2)cc1"}, {"compound_id": 3438781, "pref_name": "DIMETHYL 2,6-DIMETHYL-4-[3-(2-MORPHOLIN-4-YL-2-OXOETHOXY)PHENYL]-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "IKPYXJXNSBBTRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O7/c1-14-19(22(27)29-3)21(20(15(2)24-14)23(28)30-4)16-6-5-7-17(12-16)32-13-18(26)25-8-10-31-11-9-25/h5-7,12,21,24H,8-11,13H2,1-4H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2cccc(OCC(=O)N3CCOCC3)c2)C(=O)OC)C"}, {"compound_id": 3459784, "pref_name": "N'-[(5-(4-CHLOROPHENYL)-3-PHENYL-1,3-THIAZOL-2(3H)-YLIDENE]-2-{(6-MORPHOLIN-4-YLPYRIDIN-3-YL)AMINO}ACETOHYDRAZIDE", "inchikey": "YOOOTICDOIEAQK-ZXPTYKNPSA-N", "inchi": "InChI=1S/C26H25ClN6O2S/c27-20-8-6-19(7-9-20)23-18-33(22-4-2-1-3-5-22)26(36-23)31-30-25(34)17-28-21-10-11-24(29-16-21)32-12-14-35-15-13-32/h1-11,16,18,28H,12-15,17H2,(H,30,34)/b31-26-", "smiles": "Clc1ccc(cc1)C2=CN(\\C(=N\\NC(=O)CNc3ccc(nc3)N4CCOCC4)\\S2)c5ccccc5"}, {"compound_id": 3225645, "pref_name": "2,5-FURANDIONE, DIHYDRO-, MONOPOLYISOBUTENYL DERIVS., REACTIONPRODUCTS WITH TRIETHANOLAMINE .", "inchikey": "CFSHFBHKOKGZLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO3.C4H4O3/c8-4-1-7(2-5-9)3-6-10;5-3-1-2-4(6)7-3/h8-10H,1-6H2;1-2H2", "smiles": "O=C1CCC(=O)O1.OCCN(CCO)CCO"}, {"compound_id": 3251121, "pref_name": "DISODIUM 4-AMINO-5-HYDROXY-6-[[4-METHYL-3-[(PHENYLAMINO)SULPHONYL]PHENYL]AZO]-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "GVOJUFDHZABFRL-UHFFFAOYSA-L", "inchi": "InChI=1/C29H23N7O11S3.2Na/c1-16-7-8-20(15-22(16)48(40,41)35-19-5-3-2-4-6-19)32-34-28-24(50(45,46)47)14-17-13-23(49(42,43)44)27(26(30)25(17)29(28)37)33-31-18-9-11-21(12-10-18)36(38)39;;/h2-15,35,37H,30H2,1H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC4=CC=C(C(=C4)S(=O)(=O)NC=5C=CC=CC5)C)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1"}, {"compound_id": 3199720, "pref_name": "3-METHYLPENTANE-1,5-DIYL BIS(CHLOROFORMATE)", "inchikey": "SMXZFLGIIZGAHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12Cl2O4/c1-6(2-4-13-7(9)11)3-5-14-8(10)12/h6H,2-5H2,1H3", "smiles": "CC(CCOC(=O)Cl)CCOC(=O)Cl"}, {"compound_id": 3446706, "pref_name": "3-(4-(2,4-DICHLORO-5-FLUOROPHENYL)THIAZOL-2-YL)-2-IMINO-5-(3-NITROBENZYLIDENE)THIAZOLIDIN-4-ONE", "inchikey": "IAFNPFUZELQSHN-WUZQXUMRSA-N", "inchi": "InChI=1S/C19H9Cl2FN4O3S2/c20-12-7-13(21)14(22)6-11(12)15-8-30-19(24-15)25-17(27)16(31-18(25)23)5-9-2-1-3-10(4-9)26(28)29/h1-8,23H/b16-5-,23-18?", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\2/SC(=N)N(C2=O)c3nc(cs3)c4cc(F)c(Cl)cc4Cl)c1"}, {"compound_id": 3242916, "pref_name": "(6\u00ce\u00b2)-6,19-EPOXYANDROST-4-ENE-3,17-DIONE", "inchikey": "ABDBICZRDFSYAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O3/c1-18-6-5-14-12(13(18)2-3-17(18)21)9-16-15-8-11(20)4-7-19(14,15)10-22-16/h8,12-14,16H,2-7,9-10H2,1H3", "smiles": "CC12CCC3C(CC4OCC33CCC(=O)C=C43)C1CCC2=O"}, {"compound_id": 3442410, "pref_name": "2-BUTYL-D-DIBOA", "inchikey": "GJHDKZXQOXNSJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-2-3-7-11-12(14)13(15)9-6-4-5-8-10(9)16-11/h4-6,8,11,15H,2-3,7H2,1H3", "smiles": "CCCCC1Oc2ccccc2N(O)C1=O"}, {"compound_id": 3208218, "pref_name": "2-ACETYL-4,4-DIMETHYL-1-PHENYLPYRAZOLIDIN-3-ONE", "inchikey": "XWKAZXKJYHZGAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O2/c1-10(16)15-12(17)13(2,3)9-14(15)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3", "smiles": "CC(=O)N1N(CC(C)(C)C1=O)c1ccccc1"}, {"compound_id": 3193233, "pref_name": "SACCHAROSE MONOPALMITATE", "inchikey": "XYFGTTCGHCGTDZ-ZRVLSRDKSA-N", "inchi": "InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(31)37-17-20-22(32)24(34)25(35)27(38-20)40-28(18-30)26(36)23(33)19(16-29)39-28/h19-20,22-27,29-30,32-36H,2-18H2,1H3/t19-,20-,22-,23-,24+,25-,26+,27-,28+/m1/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3208359, "pref_name": "TETRASODIUM 3-[[4-[[8-[[1-[(ANILINO)CARBONYL]-2-OXOPROPYL]AZO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "KBRYLTBCMXFYQO-UHFFFAOYSA-J", "inchi": "InChI=1/C40H29N7O15S4.4Na/c1-21(48)37(40(50)41-23-8-3-2-4-9-23)46-45-32-20-25(63(51,52)53)16-22-17-35(66(60,61)62)38(39(49)36(22)32)47-44-31-15-14-30(26-10-5-6-11-27(26)31)43-42-24-18-29-28(34(19-24)65(57,58)59)12-7-13-33(29)64(54,55)56;;;;/h2-20,37,49H,1H3,(H,41,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=CC1)C(N=NC2=CC(=CC3=CC(=C(N=NC4=CC=C(N=NC=5C=C6C(C=CC=C6S(=O)(=O)[O-])=C(C5)S(=O)(=O)[O-])C=7C=CC=CC47)C(O)=C23)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)C"}, {"compound_id": 3214658, "pref_name": "SODIUM A-(3,5-DIBROMO-2-METHYL-4-OXO-2,5-CYCLOHEXADIENYLIDENE)-A-(3,5-DIBROMO-4-HYDROXYPHENYL)TOLUENESULPHONATE", "inchikey": "WDZYSVYEWJXXBJ-UHFFFAOYSA-M", "inchi": "InChI=1/C20H12Br4O5S.Na/c1-9-12(8-15(23)20(26)18(9)24)17(10-6-13(21)19(25)14(22)7-10)11-4-2-3-5-16(11)30(27,28)29;/h2-8,25H,1H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C1C(Br)=CC(=C(C2=CC(Br)=C(O)C(Br)=C2)C=3C=CC=CC3S(=O)(=O)[O-])C(=C1Br)C"}, {"compound_id": 3442063, "pref_name": "1-CYCLOPROPYL-3-(HYDROXY(4-PENTYLPHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "BUEBDWAIEPWFPX-ZCXUNETKSA-N", "inchi": "InChI=1S/C19H23NO3/c1-2-3-4-5-13-6-8-14(9-7-13)18(22)17-16(21)12-20(19(17)23)15-10-11-15/h6-9,15,22H,2-5,10-12H2,1H3/b18-17-", "smiles": "CCCCCc1ccc(cc1)\\C(=C\\2/C(=O)CN(C3CC3)C2=O)\\O"}, {"compound_id": 3227928, "pref_name": "1-BUTEN-3-YNE, 2-METHYL-", "inchikey": "BOFLDKIFLIFLJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3", "smiles": "CC(=C)C#C"}, {"compound_id": 3229451, "pref_name": "DIHYDRO-3-(3-METHYLBUTYL)FURAN-2(3H)-ONE", "inchikey": "SGQTUZRWTKNTGV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-7(2)3-4-8-5-6-11-9(8)10/h7-8H,3-6H2,1-2H3", "smiles": "O=C1OCCC1CCC(C)C"}, {"compound_id": 3238785, "pref_name": "(R*,R*)-(+)-9,9',10,10'-TETRAHYDRO-4,4',5,5'-TETRAHYDROXY-10,10'-DIOXO[9,9'-BIANTHRACENE]-2,2'-DICARBOXYLIC ACID", "inchikey": "JPMRHWLJLNKRTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)", "smiles": "O=C(O)C1=CC(O)=C2C(=O)C=3C(O)=CC=CC3C(C2=C1)C4C=5C=CC=C(O)C5C(=O)C6=C(O)C=C(C=C64)C(=O)O"}, {"compound_id": 3219125, "pref_name": "2,4'-DIHYDROXYDIPHENYL SULFONE", "inchikey": "LROZSPADHSXFJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O4S/c13-9-5-7-10(8-6-9)17(15,16)12-4-2-1-3-11(12)14/h1-8,13-14H", "smiles": "OC1=CC=C(C=C1)S(=O)(=O)C1=CC=CC=C1O"}, {"compound_id": 3260184, "pref_name": "ETHYLPYROCATECHOL", "inchikey": "UUCQGNWZASKXNN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3", "smiles": "OC1=CC=CC(=C1O)CC"}, {"compound_id": 3230634, "pref_name": "4-METHOXYPIPERIDINE", "inchikey": "ZEYSHALLPAKUHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO/c1-8-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3", "smiles": "COC1CCNCC1"}, {"compound_id": 3426745, "pref_name": "6-(4-(PYRIDIN-3-YLMETHYLAMINO)PHENYL)-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE ", "inchikey": "KZGYGRFEICIRNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O/c21-16-8-7-15(19-20-16)13-3-5-14(6-4-13)18-11-12-2-1-9-17-10-12/h1-6,9-10,18H,7-8,11H2,(H,20,21)", "smiles": "O=C1CCC(=NN1)c2ccc(NCc3cccnc3)cc2"}, {"compound_id": 3426606, "pref_name": "TULIPALINE A", "inchikey": "GSLDEZOOOSBFGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2", "smiles": "C=C1CCOC1=O"}, {"compound_id": 3208167, "pref_name": "CEPHALOMANNINE", "inchikey": "DBXFAPJCZABTDR-WBYYIXQISA-N", "inchi": "InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1", "smiles": "CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O"}, {"compound_id": 3455359, "pref_name": "N-(1-(5-BROMOTHIOPHEN-2-YL)-2-METHYLPROP-1-ENYL)-2-CHLORO-N-(2-METHOXYETHYL)ACETAMIDE", "inchikey": "KNRXQWHBEUSARE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17BrClNO2S/c1-9(2)13(10-4-5-11(14)19-10)16(6-7-18-3)12(17)8-15/h4-5H,6-8H2,1-3H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1ccc(Br)s1"}, {"compound_id": 3261878, "pref_name": "ISOSULPRIDE", "inchikey": "VJIIYEHOXLPKBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)9-15(19)17-13-10-12(23(16,20)21)6-7-14(13)22-2/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,17,19)(H2,16,20,21)", "smiles": "CCN1CCCC1CC(=O)Nc2cc(ccc2OC)[S](N)(=O)=O"}, {"compound_id": 3255777, "pref_name": "1,2,3-TRICHLORO-5-(TRICHLOROMETHYL)BENZENE", "inchikey": "FJDGZZBUUIWPAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2Cl6/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H", "smiles": "Clc1cc(cc(Cl)c1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3262199, "pref_name": "3,3-[VINYLENEBIS[(3-SULPHO-P-PHENYLENE)AZO]]BIS[5-AMINO-4-HYDROXYNAPHTHALENE-2,7-DISULPHONIC] ACID, LITHIUM SODIUM SALT, COMPOUND WITH 2,2-(METHYLIMINO)DIETHANOL", "inchikey": "KZIDGYISSOAIJU-GPEOJNFKSA-N", "inchi": "InChI=1S/C34H26N6O20S6/c35-22-13-20(61(43,44)45)8-17-10-27(65(55,56)57)31(33(41)29(17)22)39-37-19-5-4-16(25(12-19)63(49,50)51)3-1-15-2-6-24(26(7-15)64(52,53)54)38-40-32-28(66(58,59)60)11-18-9-21(62(46,47)48)14-23(36)30(18)34(32)42/h1-14,31-32H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b3-1+,39-37+,40-38+", "smiles": "[Li+].[Li+].[Na+].[Na+].[Na+].[Na+].CN(CCO)CCO.Nc1cc(cc2C=C(C(=N/Nc3ccc(C=Cc4ccc(NN=C5C(=O)c6c(N)cc(cc6C=C5[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(c4)[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)C(=O)c12)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3210397, "pref_name": "N,N'-DIBUTYL-N-(4-(BUTYL(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)AMINO)-6-CHLORO-1,3,5-TRIAZIN-2-YL)-6-CHLORO-N'-(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "UDPMLRCYSXMNNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H63Cl2N11/c1-12-15-18-47(25-21-33(4,5)45-34(6,7)22-25)29-39-27(37)41-31(43-29)49(20-17-14-3)32-42-28(38)40-30(44-32)48(19-16-13-2)26-23-35(8,9)46-36(10,11)24-26/h25-26,45-46H,12-24H2,1-11H3", "smiles": "CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(nc(Cl)n1)N(CCCC)c1nc(Cl)nc(n1)N(CCCC)C1CC(C)(C)NC(C)(C)C1"}, {"compound_id": 3208487, "pref_name": "2-HYDROXY-4,4,6,6-TETRAMETHYL-3-NITROCYCLOHEX-2-EN-1-ONE", "inchikey": "XUKDJCXTIFFHIE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO4/c1-9(2)5-10(3,4)8(13)6(12)7(9)11(14)15/h12H,5H2,1-4H3", "smiles": "O=C1C(O)=C([N+](=O)[O-])C(C)(C)CC1(C)C"}, {"compound_id": 3257881, "pref_name": "SODIUM 4-PERFLUOROHEXENYLOXYBENZENESULFONATE", "inchikey": "NGRPXRLJJPIWEW-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H5F11O4S/c13-7(9(15,16)10(17,18)11(19,20)12(21,22)23)8(14)27-5-1-3-6(4-2-5)28(24,25)26/h1-4H,(H,24,25,26)/b8-7+", "smiles": "[Na+].[O-]S(=O)(=O)C1=CC=C(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3456801, "pref_name": "2-METHOXY-5-(2-TRIFLUOROMETHYL-PHENYL)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "WRBJCVZZBHKYFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11F3NO2PS/c1-15-17(18)14-6-9(16-17)7-4-2-3-5-8(7)10(11,12)13/h2-5,9H,6H2,1H3,(H,14,18)", "smiles": "COP1(=S)NCC(O1)c2ccccc2C(F)(F)F"}, {"compound_id": 3224758, "pref_name": "N-METHYL-4-NITROANILINE", "inchikey": "XIFJZJPMHNUGRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3", "smiles": "CNc1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3224935, "pref_name": "ETHYL MALEATE", "inchikey": "XLYMOEINVGRTEX-ARJAWSKDSA-N", "inchi": "InChI=1S/C6H8O4.C3H6O/c1-2-10-6(9)4-3-5(7)8;1-3-4-2/h3-4H,2H2,1H3,(H,7,8);3H,1H2,2H3/b4-3-;", "smiles": "CCOC(=O)C=C/C(O)=O.COC=C"}, {"compound_id": 3243821, "pref_name": "1-(6-METHOXY-2-NAPHTHYL)PROPAN-1-ONE", "inchikey": "LWOTXBQKJLOAOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2/c1-3-14(15)12-5-4-11-9-13(16-2)7-6-10(11)8-12/h4-9H,3H2,1-2H3", "smiles": "CCC(=O)c1ccc2cc(OC)ccc2c1"}, {"compound_id": 3237569, "pref_name": "PEFURAZOATE", "inchikey": "WBTYBAGIHOISOQ-UHFFFAOYNA-N", "inchi": "InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3/t16-/m1/s1", "smiles": "CCC(N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C"}, {"compound_id": 3199713, "pref_name": "3-METHOXY-2-PYRIDONE", "inchikey": "LKIMDXQLHFCXQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c1-9-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)", "smiles": "COc1ccc[nH]c1=O"}, {"compound_id": 3242008, "pref_name": "(E)-PENT-2-EN-1-YL ACETATE", "inchikey": "WGGJTPQHVFOGPN-SNAWJCMRSA-N", "inchi": "InChI=1/C7H12O2/c1-3-4-5-6-9-7(2)8/h4-5H,3,6H2,1-2H3", "smiles": "CCC=CCOC(=O)C"}, {"compound_id": 3245377, "pref_name": "2-(2-(2-(OCTYLPHENOXY)ETHOXY)ETHOXY)ETHANESULFONIC ACID", "inchikey": "BLDGKWAXLBWDJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O6S/c1-2-3-4-5-6-7-10-19-11-8-9-12-20(19)26-16-15-24-13-14-25-17-18-27(21,22)23/h8-9,11-12H,2-7,10,13-18H2,1H3,(H,21,22,23)", "smiles": "CCCCCCCCc1ccccc1OCCOCCOCCS(O)(=O)=O"}, {"compound_id": 3433443, "pref_name": "(Z)-3-BENZYL-5-(2-FLUOROBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "AQJVVOFOKUKRBX-WJDWOHSUSA-N", "inchi": "InChI=1S/C18H13FO2/c19-17-9-5-4-8-14(17)11-16-12-15(18(20)21-16)10-13-6-2-1-3-7-13/h1-9,11-12H,10H2/b16-11-", "smiles": "Fc1ccccc1\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3"}, {"compound_id": 2125443, "pref_name": "THIABENDAZOLE", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)", "smiles": "c1ccc2[nH]c(-c3cscn3)nc2c1"}, {"compound_id": 3446106, "pref_name": "3,6-DIMETHYL-9-(2-FLUORO-3-CHLORO-6-TRIFLUOROMETHYLPHENYL)-3,4,6,7-TETRAHYDROACRIDI-NE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "SQKDLBWWWOJETK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClF4NO2/c1-9-5-13-18(15(29)7-9)20(19-14(28-13)6-10(2)8-16(19)30)17-11(22(25,26)27)3-4-12(23)21(17)24/h3-4,9-10,20,28H,5-8H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4c(F)c(Cl)ccc4C(F)(F)F)C(=O)CC(C)C3"}, {"compound_id": 3201521, "pref_name": "1-NAPHTHYLAMINE", "inchikey": "RUFPHBVGCFYCNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2", "smiles": "NC1=CC=CC2=CC=CC=C12"}, {"compound_id": 3227338, "pref_name": "DIMETHYL L-2-AMINOGLUTARATE HYDROCHLORIDE", "inchikey": "MFUPLHQOVIUESQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO4.ClH/c1-11-6(9)4-3-5(8)7(10)12-2;/h5H,3-4,8H2,1-2H3;1H", "smiles": "Cl.COC(=O)CCC(N)C(=O)OC"}, {"compound_id": 3453618, "pref_name": "4-ISOBUTOXY-N-ISOPROPYL-6-METHYLPYRIMIDIN-2-AMINE", "inchikey": "JZNCBEBLYWQDHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N3O/c1-8(2)7-16-11-6-10(5)14-12(15-11)13-9(3)4/h6,8-9H,7H2,1-5H3,(H,13,14,15)", "smiles": "CC(C)COc1cc(C)nc(NC(C)C)n1"}, {"compound_id": 3443342, "pref_name": "1-[6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(2-METHOXYPHENYL)THIOUREA", "inchikey": "MPBQUJYWSXYDOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19ClN4O4S/c1-32-18-7-3-2-6-17(18)26-23(33)27-22(31)15-12-28(9-10-29)20-13-5-4-8-25-19(13)16(24)11-14(20)21(15)30/h2-8,11-12,29H,9-10H2,1H3,(H2,26,27,31,33)", "smiles": "COc1ccccc1NC(=S)NC(=O)C2=CN(CCO)c3c(cc(Cl)c4ncccc34)C2=O"}, {"compound_id": 3228739, "pref_name": "DIETHYL 2,6-DIMETHYLENEHEPTANEDIOATE", "inchikey": "YBLZFSKXSXBQKF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O4/c1-5-16-12(14)10(3)8-7-9-11(4)13(15)17-6-2/h3-9H2,1-2H3", "smiles": "O=C(OCC)C(=C)CCCC(=C)C(=O)OCC"}, {"compound_id": 3196452, "pref_name": "3,7-DIMETHYLOCTYL 3-METHYL-2-BUTENOATE", "inchikey": "FMHDHJRLIKZTQX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h11-12,14H,6-10H2,1-5H3", "smiles": "O=C(OCCC(C)CCCC(C)C)C=C(C)C"}, {"compound_id": 3203765, "pref_name": "1-IODOBUTANE", "inchikey": "KMGBZBJJOKUPIA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9I/c1-2-3-4-5/h2-4H2,1H3", "smiles": "ICCCC"}, {"compound_id": 3213641, "pref_name": "ISO-C13 ALCOHOL, 3 EO", "inchikey": "AEJUZLWGEAPRDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H40O4/c1-19(2)11-9-7-5-3-4-6-8-10-13-21-15-17-23-18-16-22-14-12-20/h19-20H,3-18H2,1-2H3", "smiles": "OCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3243291, "pref_name": "BENZENE, 1,1'-METHYLENEBIS[4-NITRO-", "inchikey": "GLBZQZXDUTUCGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19/h1-8H,9H2", "smiles": "[O-][N+](=O)c1ccc(Cc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 2321822, "pref_name": "PHENANTHRENE", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H", "smiles": "c1ccc2c(c1)ccc1ccccc12"}, {"compound_id": 3225094, "pref_name": "N-METHYLPYRROLE-2-CARBOXYLIC ACID", "inchikey": "ILAOVOOZLVGAJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c1-7-4-2-3-5(7)6(8)9/h2-4H,1H3,(H,8,9)", "smiles": "Cn1cccc1C(=O)O"}, {"compound_id": 3195714, "pref_name": "1,1-DICHLORO-2-METHOXYETHANE", "inchikey": "QUCLHUUEEKVBGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6Cl2O/c1-6-2-3(4)5/h3H,2H2,1H3", "smiles": "COCC(Cl)Cl"}, {"compound_id": 3447045, "pref_name": "(-)-EPIGLOBULOL", "inchikey": "AYXPYQRXGNDJFU-RWXDJMAFSA-N", "inchi": "InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15+/m1/s1", "smiles": "C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@@H](CC[C@]2(C)O)C3(C)C"}, {"compound_id": 3252308, "pref_name": "PROPANENITRILE, 3-[2-[(1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRACENYL)OXY]ETHOXY]-", "inchikey": "RTKVEWJRBWDVRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O5/c20-6-3-7-25-8-9-26-14-10-13(22)15-16(17(14)21)19(24)12-5-2-1-4-11(12)18(15)23/h1-2,4-5,10,22H,3,7-9,21H2", "smiles": "Nc1c(OCCOCCC#N)cc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3220508, "pref_name": "METHOXETAMINE", "inchikey": "LPKTWLVEGBNOOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO2/c1-3-16-15(10-5-4-9-14(15)17)12-7-6-8-13(11-12)18-2/h6-8,11,16H,3-5,9-10H2,1-2H3", "smiles": "CCNC1(CCCCC1=O)c1cccc(OC)c1"}, {"compound_id": 3244965, "pref_name": "2-CHLORO-5-[(2-HYDROXY-1-NAPHTHYL)AZO]TOLUENE-4-SULPHONIC ACID", "inchikey": "IYHIFXGFKVJNBB-UHFFFAOYSA-N", "inchi": "InChI=1/C17H13ClN2O4S/c1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21/h2-9,21H,1H3,(H,22,23,24)", "smiles": "Cc3cc(N=Nc1c2ccccc2ccc1O)c(cc3Cl)S(O)(=O)=O"}, {"compound_id": 3198731, "pref_name": "SULFAMIDO-3-CHLOROBENZOIC ACID", "inchikey": "FHQAWINGVCDTTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)", "smiles": "C1=CC(=C(C=C1C(=O)O)S(=O)(=O)N)Cl"}, {"compound_id": 3431067, "pref_name": "(2E,5E)-2,5-BIS(4-HYDROXYBENZYLIDENE)CYCLOPENTANONE ", "inchikey": "YSEMBYWAAKOCKW-JOBJLJCHSA-N", "inchi": "InChI=1S/C19H16O3/c20-17-7-1-13(2-8-17)11-15-5-6-16(19(15)22)12-14-3-9-18(21)10-4-14/h1-4,7-12,20-21H,5-6H2/b15-11+,16-12+", "smiles": "Oc1ccc(\\C=C\\2/CC\\C(=C/c3ccc(O)cc3)\\C2=O)cc1"}, {"compound_id": 3203688, "pref_name": "PERFLUORO-6-METHYLHEPTANECARBOXYLIC ACID", "inchikey": "WIXVASFEKZIRFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9HF17O2/c10-2(11,1(27)28)4(13,14)6(17,18)7(19,20)5(15,16)3(12,8(21,22)23)9(24,25)26/h(H,27,28)", "smiles": "O=C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3238535, "pref_name": "[2-[(1-METHOXYUNDECYL)OXY]ETHYL]BENZENE", "inchikey": "VTIBZGRHIAXWGL-UHFFFAOYSA-N", "inchi": "InChI=1/C20H34O2/c1-3-4-5-6-7-8-9-13-16-20(21-2)22-18-17-19-14-11-10-12-15-19/h10-12,14-15,20H,3-9,13,16-18H2,1-2H3", "smiles": "O(C)C(OCCC=1C=CC=CC1)CCCCCCCCCC"}, {"compound_id": 3257514, "pref_name": "O-DESMETHYLTRAMADOL", "inchikey": "UWJUQVWARXYRCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3", "smiles": "OC2(c1cc(O)ccc1)CCCCC2CN(C)C"}, {"compound_id": 3204994, "pref_name": "4-AMINO-3,6-BIS[[4-[[4-CHLORO-6-[(3-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHOPHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "XYDRRDJXSZKEAP-UHFFFAOYSA-N", "inchi": "InChI=1/C40H29Cl2N15O19S6/c41-35-48-37(44-18-3-1-5-22(13-18)77(59,60)61)52-39(50-35)46-20-7-9-24(26(15-20)79(65,66)67)54-56-32-28(81(71,72)73)11-17-12-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-10-8-21(16-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-4-2-6-23(14-19)78(62,63)64/h1-16,58H,43H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,44,46,48,50,52)(H2,45,47,49,51,53)", "smiles": "OS(=O)(=O)c1cccc(c1)Nc2nc(nc(Cl)n2)Nc8ccc(N=Nc7c(cc6cc(c(N=Nc3ccc(cc3S(O)(=O)=O)Nc5nc(Nc4cccc(c4)S(O)(=O)=O)nc(Cl)n5)c(O)c6c7N)S(O)(=O)=O)S(O)(=O)=O)c(c8)S(O)(=O)=O"}, {"compound_id": 3204605, "pref_name": "ETHYL 2-BROMONONAN-1-OATE", "inchikey": "QARKIRQNOLQDFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21BrO2/c1-3-5-6-7-8-9-10(12)11(13)14-4-2/h10H,3-9H2,1-2H3", "smiles": "O=C(OCC)C(Br)CCCCCCC"}, {"compound_id": 3207672, "pref_name": "4-(PROP-2-EN-1-YL)DECAHYDRO-8H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCIN-8-ONE", "inchikey": "VTIPIBIDDZPDAV-MROQNXINSA-N", "inchi": "InChI=1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/t10-,11+,12+,13-/m1/s1", "smiles": "[H][C@@]1(CC=C)NC[C@@]2([H])C[C@@]1([H])CN1C(=O)CCC[C@]21[H]"}, {"compound_id": 3447124, "pref_name": "(1R,3E,7Z,11S,12S)-DOLABELLA-3,7,18-TRIEN-17-OIC ACID METHYL ESTER", "inchikey": "XZYWMVMURJJIFG-BAOOVMHGSA-N", "inchi": "InChI=1S/C21H32O2/c1-15(2)18-12-14-21(4)13-11-16(3)7-6-8-17(20(22)23-5)9-10-19(18)21/h8,11,18-19H,1,6-7,9-10,12-14H2,2-5H3/b16-11+,17-8-/t18-,19+,21+/m1/s1", "smiles": "COC(=O)\\C\\1=C/CC\\C(=C\\C[C@@]2(C)CC[C@@H]([C@@H]2CC1)C(=C)C)\\C"}, {"compound_id": 3227119, "pref_name": "2-((((DECYLTHIO)ACETYL)OXY)METHYL)-2-ETHYL-1,3-PROPANEDIYL BIS((DECYLTHIO)ACETATE)", "inchikey": "WUAYEQCHCBAXFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H80O6S3/c1-5-9-12-15-18-21-24-27-30-49-33-39(43)46-36-42(8-4,37-47-40(44)34-50-31-28-25-22-19-16-13-10-6-2)38-48-41(45)35-51-32-29-26-23-20-17-14-11-7-3/h5-38H2,1-4H3", "smiles": "CCCCCCCCCCSCC(=O)OCC(CC)(COC(=O)CSCCCCCCCCCC)COC(=O)CSCCCCCCCCCC"}, {"compound_id": 3440779, "pref_name": "SAFLUFENACIL", "inchikey": "GNHDVXLWBQYPJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClF4N4O5S/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29/h5-8H,1-4H3,(H,23,28)", "smiles": "CC(C)N(C)S(=O)(=O)NC(=O)c1cc(N2C(=O)C=C(N(C)C2=O)C(F)(F)F)c(F)cc1Cl"}, {"compound_id": 3206195, "pref_name": "PRUNIN", "inchikey": "DLIKSSGEMUFQOK-SFTVRKLSSA-N", "inchi": "InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1", "smiles": "C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O"}, {"compound_id": 3457133, "pref_name": "4-CHLORO-3-ETHYL-N-(4-(4-ISOPROPOXYPHENOXY)BENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ORUVVHPAYKRLLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26ClN3O3/c1-5-20-21(24)22(27(4)26-20)23(28)25-14-16-6-8-18(9-7-16)30-19-12-10-17(11-13-19)29-15(2)3/h6-13,15H,5,14H2,1-4H3,(H,25,28)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(OC(C)C)cc3)cc2)c1Cl"}, {"compound_id": 3220762, "pref_name": "2-CHLORO-5-HYDROXYBENZOTRIFLUORIDE", "inchikey": "ZLFPIEUWXNRPNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClF3O/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H", "smiles": "Oc1ccc(Cl)c(c1)C(F)(F)F"}, {"compound_id": 3230944, "pref_name": "NAFOMINE", "inchikey": "DSBSLDVRDBLLFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-14-13/h2-7H,8,13H2,1H3", "smiles": "Cc1ccc2ccccc2c1CON"}, {"compound_id": 3229974, "pref_name": "PHALLOIDIN", "inchikey": "KPKZJLCSROULON-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)", "smiles": "CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O"}, {"compound_id": 3258964, "pref_name": "1-NITROCYCLOHEX-1-ENE", "inchikey": "DJBRXNRKYAWTBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2", "smiles": "[O-][N+](=O)C1=CCCCC1"}, {"compound_id": 3450236, "pref_name": "2-PHENYLBENZO[D]THIAZOLE", "inchikey": "XBHOUXSGHYZCNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H", "smiles": "c1ccc(cc1)c2nc3ccccc3s2"}, {"compound_id": 2127175, "pref_name": "LEUCINE", "inchikey": "ROHFNLRQFUQHCH-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1", "smiles": "CC(C)C[C@H](N)C(=O)O"}, {"compound_id": 3262157, "pref_name": "(E)-1-CHLOROHEX-3-ENE", "inchikey": "ODDBBUZTMLEZBW-ONEGZZNKSA-N", "inchi": "InChI=1/C6H11Cl/c1-2-3-4-5-6-7/h3-4H,2,5-6H2,1H3", "smiles": "CCC=CCCCl"}, {"compound_id": 3238722, "pref_name": "ETHYL 2-(PHENYLAZO)ACETOACETATE", "inchikey": "YBKOBYPTHJKDFK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14N2O3/c1-3-17-12(16)11(9(2)15)14-13-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3", "smiles": "O=C(OCC)C(N=NC=1C=CC=CC1)C(=O)C"}, {"compound_id": 3221876, "pref_name": "3-([1,1'-BIPHENYL]-4-YLOXY)PROPANE-1,2-DIOL", "inchikey": "IMXUYOYYNZMNDM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16O3/c16-10-14(17)11-18-15-8-6-13(7-9-15)12-4-2-1-3-5-12/h1-9,14,16-17H,10-11H2", "smiles": "OCC(O)COC=1C=CC(=CC1)C=2C=CC=CC2"}, {"compound_id": 3206731, "pref_name": "(R)-MIANSERIN", "inchikey": "UEQUQVLFIPOEMF-SFHVURJKSA-N", "inchi": "InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m0/s1", "smiles": "CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1"}, {"compound_id": 3221505, "pref_name": "2-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)ISOBUT-1-ENYL]-3-(4-SULPHONATOBUTYL)BENZOTHIAZOLIUM", "inchikey": "ZCJPIQRUDMDSMK-UHFFFAOYSA-O", "inchi": "InChI=1S/C24H26N2O3S3/c1-3-25-19-10-4-6-12-21(19)30-23(25)16-18(2)17-24-26(14-8-9-15-32(27,28)29)20-11-5-7-13-22(20)31-24/h4-7,10-13,16-17H,3,8-9,14-15H2,1-2H3/p+1", "smiles": "CC[n+]1c(sc2ccccc12)C=C(C)C=C3Sc4ccccc4N3CCCC[S]([O-])(=O)=O"}, {"compound_id": 3205396, "pref_name": "VALENCENE", "inchikey": "QEBNYNLSCGVZOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3", "smiles": "CC1CCC=C2CCC(CC12C)C(C)=C"}, {"compound_id": 3253507, "pref_name": "METYRIDINE", "inchikey": "QRBVCAWHUSTDOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-10-7-5-8-4-2-3-6-9-8/h2-4,6H,5,7H2,1H3", "smiles": "COCCc1ccccn1"}, {"compound_id": 3194729, "pref_name": "BENZYL 2-METHYLBUTANOATE", "inchikey": "PTKDIBUNVYIPOD-UHFFFAOYNA-N", "inchi": "InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m1/s1", "smiles": "CCC(C)C(=O)OCc1ccccc1"}, {"compound_id": 3242589, "pref_name": "N,N-DIMETHYLETHANESULPHONAMIDE", "inchikey": "MORLSCQKZAPYFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO2S/c1-4-8(6,7)5(2)3/h4H2,1-3H3", "smiles": "CCS(=O)(=O)N(C)C"}, {"compound_id": 3434821, "pref_name": "N'-(2-CHLOROBENZOYL)-N-(4-(TRIFLUOROMETHYL)PHENYL)-N-((4-TRIFLUOROMETHYL)BENZENAMINYLDITHIO)UREA", "inchikey": "KTRNFMFTJKZXLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14ClF6N3O2S2/c23-18-4-2-1-3-17(18)19(33)30-20(34)32(16-11-7-14(8-12-16)22(27,28)29)36-35-31-15-9-5-13(6-10-15)21(24,25)26/h1-12,31H,(H,30,33,34)", "smiles": "FC(F)(F)c1ccc(NSSN(C(=O)NC(=O)c2ccccc2Cl)c3ccc(cc3)C(F)(F)F)cc1"}, {"compound_id": 3211858, "pref_name": "3,5-DI(ACETAMIDO)-2,4-DIIODOBENZOIC ACID", "inchikey": "IUTSOSUQGPWYBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10I2N2O4/c1-4(16)14-7-3-6(11(18)19)8(12)10(9(7)13)15-5(2)17/h3H,1-2H3,(H,14,16)(H,15,17)(H,18,19)", "smiles": "CC(=O)Nc1cc(C(O)=O)c(I)c(NC(C)=O)c1I"}, {"compound_id": 3252572, "pref_name": "BENZOIC ACID, 3,5-DIMETHOXY-", "inchikey": "IWPZKOJSYQZABD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)", "smiles": "COC1=CC(=CC(=C1)C(=O)O)OC"}, {"compound_id": 3444866, "pref_name": "6-[3-(1H-IMIDAZO[4,5-B]PYRIDIN-1-YL)PROPYL]NAPHTHALENE-1,4-DIYL DIACETATE", "inchikey": "GTLIHYNAKOSTPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O4/c1-15(27)29-21-9-10-22(30-16(2)28)19-13-17(7-8-18(19)21)5-4-12-26-14-25-23-20(26)6-3-11-24-23/h3,6-11,13-14H,4-5,12H2,1-2H3", "smiles": "CC(=O)Oc1ccc(OC(=O)C)c2cc(CCCn3cnc4ncccc34)ccc12"}, {"compound_id": 3240051, "pref_name": "4'-FLUORO-4-(8-FLUORO-1,3,4,5-TETRAHYDRO-2H-PYRIDO[4,3-B]INDOL-2-YL)BUTYROPHENONE HYDROCHLORIDE", "inchikey": "LGNFRLBPCVLGOB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H20F2N2O.ClH/c22-15-5-3-14(4-6-15)21(26)2-1-10-25-11-9-20-18(13-25)17-12-16(23)7-8-19(17)24-20;/h3-8,12,24H,1-2,9-11,13H2;1H", "smiles": "Cl.O=C(C1=CC=C(F)C=C1)CCCN2CC=3C=4C=C(F)C=CC4NC3CC2"}, {"compound_id": 3221167, "pref_name": "GLUTARYL-COA", "inchikey": "SYKWLIJQEHRDNH-KRPIADGTSA-N", "inchi": 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"COC(=O)C(O)c1ccc(O)cc1O"}, {"compound_id": 3199008, "pref_name": "FLUOROETHER E4", "inchikey": "NOCLWIPRQIWFMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14HF29O4/c15-1(2(16,17)18)44-12(38,39)4(21,8(27,28)29)46-14(42,43)6(23,10(33,34)35)47-13(40,41)5(22,9(30,31)32)45-11(36,37)3(19,20)7(24,25)26/h1H", "smiles": "FC(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3209841, "pref_name": "PLENOLIN", "inchikey": "ICKWITMQEROMDG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3", "smiles": "CC1C2C(CC(C)C3C=CC(=O)C3(C)C2O)OC1=O"}, {"compound_id": 3443686, "pref_name": "3-ETHYL-2,6-DI(FURAN-2-YL)PIPERIDIN-4-ONE OXIME", "inchikey": "RJPIWROLZXALRW-BOPFTXTBSA-N", "inchi": "InChI=1S/C15H18N2O3/c1-2-10-11(17-18)9-12(13-5-3-7-19-13)16-15(10)14-6-4-8-20-14/h3-8,10,12,15-16,18H,2,9H2,1H3/b17-11-", "smiles": "CCC1C(NC(C/C/1=N/O)c2occc2)c3occc3"}, {"compound_id": 3233237, "pref_name": "METHYL 2-OCTYNOATE", "inchikey": "FRLZQXRXIKQFNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3", "smiles": "CCCCCC#CC(=O)OC"}, {"compound_id": 3240916, "pref_name": "2-AMINO-4-ETHYLPHENOL", "inchikey": "LUKYIMOTPSTGQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-2-6-3-4-8(10)7(9)5-6/h3-5,10H,2,9H2,1H3", "smiles": "CCc1cc(N)c(O)cc1"}, {"compound_id": 3258812, "pref_name": "[(2,4-DICHLORO-5-METHYLPHENYL)THIO]ACETIC ACID", "inchikey": "VPCNIUHVMZIJDP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8Cl2O2S/c1-5-2-8(14-4-9(12)13)7(11)3-6(5)10/h2-3H,4H2,1H3,(H,12,13)", "smiles": "O=C(O)CSC=1C=C(C(Cl)=CC1Cl)C"}, {"compound_id": 2128170, "pref_name": "SEMAXANIB", "inchikey": "WUWDLXZGHZSWQZ-WQLSENKSSA-N", "inchi": "InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-", "smiles": "Cc1cc(C)c(/C=C2\\C(=O)Nc3ccccc32)[nH]1"}, {"compound_id": 3237524, "pref_name": "DCVA, CIS-", "inchikey": "LLMLSUSAKZVFOA-INEUFUBQSA-N", "inchi": "InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6-/m1/s1", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(O)=O"}, {"compound_id": 3198925, "pref_name": "2-ETHYL-1H-IMIDAZOLE-4-CARBODITHIOIC ACID", "inchikey": "QLTXPYPAYKMBTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2S2/c1-2-5-7-3-4(8-5)6(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)", "smiles": "CCc1ncc([nH]1)C(=S)S"}, {"compound_id": 3230984, "pref_name": "TRANS-1,2-DIMETHYLCYCLOHEXANE", "inchikey": "KVZJLSYJROEPSQ-YUMQZZPRSA-N", "inchi": "InChI=1/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3", "smiles": "C[C@H]1CCCC[C@@H]1C"}, {"compound_id": 3436354, "pref_name": "(2E)-1-(1,3-DIMETHYL-2,4,6-PYRIMIDINETRIONE-5-YL)-3-(4-OXO-4H-1-BENZOPYRAN-3-YL)-2-PROPENE-1-ONE", "inchikey": "VHSAYTOMSHFAIH-BQYQJAHWSA-N", "inchi": "InChI=1S/C18H14N2O6/c1-19-16(23)14(17(24)20(2)18(19)25)12(21)8-7-10-9-26-13-6-4-3-5-11(13)15(10)22/h3-9,14H,1-2H3/b8-7+", "smiles": "CN1C(=O)C(C(=O)\\C=C\\C2=COc3ccccc3C2=O)C(=O)N(C)C1=O"}, {"compound_id": 3194645, "pref_name": "TRICHLOROSILANE", "inchikey": "ZDHXKXAHOVTTAH-UHFFFAOYSA-N", "inchi": "InChI=1/Cl3HSi/c1-4(2)3/h4H", "smiles": "Cl[SiH](Cl)Cl"}, {"compound_id": 3229362, "pref_name": "5-IODOURIDINE", "inchikey": "RKSLVDIXBGWPIS-UAKXSSHOSA-N", "inchi": "InChI=1/C9H11IN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)", "smiles": "O=C1NC(=O)N(C=C1I)C2OC(CO)C(O)C2O"}, {"compound_id": 3437403, "pref_name": "2-(3-(2-CHLOROBENZYLIDENE)-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "HEJQXVGHRACSSY-NTEUORMPSA-N", "inchi": "InChI=1S/C19H16ClNO3/c1-12-5-4-7-15-18(12)21(11-17(22)23)10-14(19(15)24)9-13-6-2-3-8-16(13)20/h2-9H,10-11H2,1H3,(H,22,23)/b14-9+", "smiles": "Cc1cccc2C(=O)\\C(=C\\c3ccccc3Cl)\\CN(CC(=O)O)c12"}, {"compound_id": 3229949, "pref_name": "4-METHYLORCINOL", "inchikey": "RCNCKKACINZDOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-5-3-7(9)4-8(10)6(5)2/h3-4,9-10H,1-2H3", "smiles": "Cc1cc(O)cc(O)c1C"}, {"compound_id": 3240585, "pref_name": "1-BENZYL-4,4-DIMETHOXYPIPERIDIN-3-OL", "inchikey": "ANEFKQJYRFOSON-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21NO3/c1-17-14(18-2)8-9-15(11-13(14)16)10-12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3", "smiles": "OC1CN(CC=2C=CC=CC2)CCC1(OC)OC"}, {"compound_id": 3221586, "pref_name": "23-(4-NONYLPHENOXY)-3,6,9,12,15,18,21-HEPTAOXATRICOSAN-1-OL", "inchikey": "XXPRRHYTDCWGRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H56O9/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)40-29-28-39-27-26-38-25-24-37-23-22-36-21-20-35-19-18-34-17-16-33-15-14-32/h10-13,32H,2-9,14-29H2,1H3", "smiles": "CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1"}, {"compound_id": 3234463, "pref_name": "BIS(2-ETHYLHEXYL) TEREPHTHALATE", "inchikey": "RWPICVVBGZBXNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)c1ccc(cc1)C(=O)OCC(CC)CCCC"}, {"compound_id": 3262433, "pref_name": "NICOTINIC ACID", "inchikey": "PVNIIMVLHYAWGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)", "smiles": "OC(=O)c1cccnc1"}, {"compound_id": 3252604, "pref_name": "POTASSIUM O-ISOBUTYL DITHIOCARBONATE", "inchikey": "CRAXZMAICBMTCW-UHFFFAOYSA-M", "smiles": "[K+].CC(C)COC([S-])=S"}, {"compound_id": 3460243, "pref_name": "2-BUTYL-1-[[(1H-TETRAZOLE-5-YL)BIPHENYL-4-YL]METHYL)]-NBENZYL-1H-BENZIMIDAZOL-5-AMINE", "inchikey": "IKMRAZVDXOOWDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H31N7/c1-2-3-13-31-34-29-20-26(33-21-23-9-5-4-6-10-23)18-19-30(29)39(31)22-24-14-16-25(17-15-24)27-11-7-8-12-28(27)32-35-37-38-36-32/h4-12,14-20,33H,2-3,13,21-22H2,1H3,(H,35,36,37,38)", "smiles": "CCCCc1nc2cc(NCc3ccccc3)ccc2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6"}, {"compound_id": 3447208, "pref_name": "BENZYL 1-(2-(3,5-DICHLOROPHENYL)PROPAN-2-YL)-4-METHYL-2-OXO-3-PHENYL-2,3-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "SAVBZHJPDLGPPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25Cl2NO3/c1-19-17-31(27(2,3)22-14-23(29)16-24(30)15-22)25(32)28(19,21-12-8-5-9-13-21)26(33)34-18-20-10-6-4-7-11-20/h4-17H,18H2,1-3H3", "smiles": "CC1=CN(C(=O)C1(C(=O)OCc2ccccc2)c3ccccc3)C(C)(C)c4cc(Cl)cc(Cl)c4"}, {"compound_id": 3236705, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 3 EO", "inchikey": "RBQVXJPRSCZRSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O5/c1-3-4-5-6-7-8-9-10-11-12-14-23-16-18-25-19-17-24-15-13-20(21)22-2/h3-19H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 2123484, "pref_name": "CLEMASTINE FUMARATE", "inchikey": "PMGQWSIVQFOFOQ-YKVZVUFRSA-N", "inchi": "InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1", "smiles": "CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3451027, "pref_name": "3-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "JEYPPTDLPKRWPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N7S/c16-22-14(10-5-7-17-8-6-10)20-21-15(22)23-9-13-18-11-3-1-2-4-12(11)19-13/h1-8H,9,16H2,(H,18,19)", "smiles": "Nn1c(SCc2nc3ccccc3[nH]2)nnc1c4ccncc4"}, {"compound_id": 3459985, "pref_name": "(2Z,4Z)-N-(3-FLUOROPHENYL)-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "AKRZOTCOZISSAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13FN4S/c1-11-4-2-5-12-8-13-10-20-23-18(24-17(13)22-16(11)12)21-15-7-3-6-14(19)9-15/h2-10H,1H3,(H,21,23)", "smiles": "Cc1cccc2cc3C=NN=C(Nc4cccc(F)c4)Sc3nc12"}, {"compound_id": 3234002, "pref_name": "2-PENTENE, 3-ETHYL-", "inchikey": "XMYFZAWUNVHVGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14/c1-4-7(5-2)6-3/h4H,5-6H2,1-3H3", "smiles": "CCC(=CC)CC"}, {"compound_id": 3220811, "pref_name": "N,N-BIS[(P-TOLYLSULPHONYL)METHYL]ETHYLAMINE", "inchikey": "QUVOXOIEHSGNAH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23NO4S2/c1-4-19(13-24(20,21)17-9-5-15(2)6-10-17)14-25(22,23)18-11-7-16(3)8-12-18/h5-12H,4,13-14H2,1-3H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)C)CN(CC)CS(=O)(=O)C2=CC=C(C=C2)C"}, {"compound_id": 3444272, "pref_name": "5-AMINOPENTANAL", "inchikey": "SZBGXBOFCGNPEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2", "smiles": "NCCCCC=O"}, {"compound_id": 3234545, "pref_name": "1,1'-OXYBIS(4-ISOCYANATOBENZENE)", "inchikey": "KDLIYVDINLSKGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O3/c17-9-15-11-1-5-13(6-2-11)19-14-7-3-12(4-8-14)16-10-18/h1-8H", "smiles": "O=C=Nc1ccc(Oc2ccc(cc2)N=C=O)cc1"}, {"compound_id": 3427428, "pref_name": "3-{[3-(3,5-DIFLUORO-PHENOXY)-PHENYL]-[3-(1,1,2,2-TETRAFLUORO-ETHOXY)-BENZYL]-AMINO}-1,1,1-TRIFLUORO-PROPAN-2-OL ", "inchikey": "NIJGBWORBOKMSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18F9NO3/c25-15-8-16(26)10-20(9-15)36-18-5-2-4-17(11-18)34(13-21(35)23(29,30)31)12-14-3-1-6-19(7-14)37-24(32,33)22(27)28/h1-11,21-22,35H,12-13H2", "smiles": "OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3cc(F)cc(F)c3)c2)C(F)(F)F"}, {"compound_id": 2123329, "pref_name": "CARBINOXAMINE MALEATE", "inchikey": "GVNWHCVWDRNXAZ-BTJKTKAUSA-N", "inchi": "InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 2126316, "pref_name": "CONTEZOLID ACEFOSAMIL", "inchikey": "YCRAGJLWFBGKFE-CYBMUJFWSA-N", "inchi": "InChI=1S/C20H18F3N4O8P/c1-11(28)35-36(31,32)27(16-4-7-33-24-16)10-13-9-26(20(30)34-13)15-8-14(21)19(18(23)17(15)22)25-5-2-12(29)3-6-25/h2,4-5,7-8,13H,3,6,9-10H2,1H3,(H,31,32)/t13-/m1/s1", "smiles": "CC(=O)OP(=O)(O)N(C[C@H]1CN(c2cc(F)c(N3C=CC(=O)CC3)c(F)c2F)C(=O)O1)c1ccon1"}, {"compound_id": 3460108, "pref_name": "1-(2-(4-BROMOPHENYL)-1H-IMIDAZOL-1-YL)-3-(NAPHTHALEN-1-YL)THIOUREA", "inchikey": "GTBPXCFUWQYRRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15BrN4S/c21-16-10-8-15(9-11-16)19-22-12-13-25(19)24-20(26)23-18-7-3-5-14-4-1-2-6-17(14)18/h1-13H,(H2,23,24,26)", "smiles": "Brc1ccc(cc1)c2nccn2NC(=S)Nc3cccc4ccccc34"}, {"compound_id": 3239139, "pref_name": "ISO-C13 ALCOHOL, 5 EO", "inchikey": "RCHQPRZPCXVMPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48O6/c1-23(2)11-9-7-5-3-4-6-8-10-13-25-15-17-27-19-21-29-22-20-28-18-16-26-14-12-24/h23-24H,3-22H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3428299, "pref_name": "2-BENZO[1,3]DIOXOL-5-YLMETHYL-NAPHTHALEN-1-OL ", "inchikey": "VMGZBBCKRLGYRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O3/c19-18-14(7-6-13-3-1-2-4-15(13)18)9-12-5-8-16-17(10-12)21-11-20-16/h1-8,10,19H,9,11H2", "smiles": "Oc1c(Cc2ccc3OCOc3c2)ccc4ccccc14"}, {"compound_id": 3217067, "pref_name": "FURO[3,4-B]QUINOXALINE-1,3-DIONE", "inchikey": "YEBDGBXBXQSSLM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H4N2O3/c13-9-7-8(10(14)15-9)12-6-4-2-1-3-5(6)11-7/h1-4H", "smiles": "O=C1OC(=O)C2=NC=3C=CC=CC3N=C12"}, {"compound_id": 3203401, "pref_name": "C5-SPC", "inchikey": "LCPMSBWWWRJQSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O5S/c1-2-8(7-11(12)13)9-3-5-10(6-4-9)17(14,15)16/h3-6,8H,2,7H2,1H3,(H,12,13)(H,14,15,16)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CC(=O)O)CC"}, {"compound_id": 3199314, "pref_name": "YTTERBIUM OXIDE SULFIDE (YB2O2S)", "inchikey": "DBIPVWJYJXZYKM-UHFFFAOYSA-N", "inchi": "InChI=1S/2O.S.2Yb/q3*-2;2*+3", "smiles": "[O--].[O--].[S--].[Yb+3].[Yb+3]"}, {"compound_id": 3209234, "pref_name": "8-METHYLQUINOLINE", "inchikey": "JRLTTZUODKEYDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3", "smiles": "Cc1cccc2cccnc12"}, {"compound_id": 3440023, "pref_name": "2,2'-({5-[2-(4-HYDROXYPHENYL)ETHENYL]-3-METHYL-1H-PYRROLE-2,4-DIYL}DICARBONYL)DIHYDRAZINECARBOTHIOAMIDE", "inchikey": "AZWHEFITQZSNEI-QPJJXVBHSA-N", "inchi": "InChI=1S/C17H19N7O3S2/c1-8-12(14(26)21-23-16(18)28)11(7-4-9-2-5-10(25)6-3-9)20-13(8)15(27)22-24-17(19)29/h2-7,20,25H,1H3,(H,21,26)(H,22,27)(H3,18,23,28)(H3,19,24,29)/b7-4+", "smiles": "Cc1c([nH]c(\\C=C\\c2ccc(O)cc2)c1C(=O)NNC(=S)N)C(=O)NNC(=S)N"}, {"compound_id": 3200929, "pref_name": "N2-(1-OXOHEXADECYL)-L-LYSINE", "inchikey": "OLDGKSQBWGEFNM-FQEVSTJZSA-N", "inchi": "InChI=1/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(25)24-20(22(26)27)17-15-16-19-23/h20H,2-19,23H2,1H3,(H,24,25)(H,26,27)", "smiles": "O=C(NC(C(=O)O)CCCCN)CCCCCCCCCCCCCCC"}, {"compound_id": 3442991, "pref_name": "7-(3-AMINOPYRROLIDIN-1-YL)-1-ISOPROPYL-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "CRDWFFXGGAGJDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O3/c1-10(2)20-9-14(17(22)23)16(21)13-4-3-12(7-15(13)20)19-6-5-11(18)8-19/h3-4,7,9-11H,5-6,8,18H2,1-2H3,(H,22,23)", "smiles": "CC(C)N1C=C(C(=O)O)C(=O)c2ccc(cc12)N3CCC(N)C3"}, {"compound_id": 3227047, "pref_name": "2-METHOXY-6-(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)CYCLOHEXAN-1-OL", "inchikey": "XRSPLASKNSDWKL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H30O2/c1-16(2)11-8-9-17(16,3)13(10-11)12-6-5-7-14(19-4)15(12)18/h11-15,18H,5-10H2,1-4H3", "smiles": "OC1C(OC)CCCC1C2CC3CCC2(C)C3(C)C"}, {"compound_id": 3234622, "pref_name": "1,3-DIMETHYL-5-NITROBENZENE", "inchikey": "BYFNZOKBMZKTSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3", "smiles": "Cc1cc(cc(C)c1)[N+](=O)[O-]"}, {"compound_id": 2320389, "pref_name": "ARM-210", "inchikey": "JIGDAUOKKYKRKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)", "smiles": "COc1ccc2c(c1)CN(Cc1ccc(C(=O)O)cc1)CCS2"}, {"compound_id": 3209318, "pref_name": "SULFURIC ACID, CHROMIUM(3+) POTASSIUM SALT (2:1:1)", "inchikey": "OIDPCXKPHYRNKH-UHFFFAOYSA-J", "inchi": "InChI=1S/Cr.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4", "smiles": "[K+].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O"}, {"compound_id": 3247947, "pref_name": "(2S,3S,4S,5R)-6-[3-(CARBOXYMETHYL)-4-(2,6-DICHLOROANILINO)PHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "IDADOEOUYMZXRJ-BCHVZBRRSA-N", "inchi": "InChI=1S/C20H19Cl2NO9/c21-10-2-1-3-11(22)14(10)23-12-5-4-9(6-8(12)7-13(24)25)31-20-17(28)15(26)16(27)18(32-20)19(29)30/h1-6,15-18,20,23,26-28H,7H2,(H,24,25)(H,29,30)/t15-,16-,17+,18-,20?/m0/s1", "smiles": "c1cc(c(c(c1)Cl)Nc1ccc(cc1CC(=O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl"}, {"compound_id": 3256864, "pref_name": "(4E)-4-ETHYLIDENE-7,13-DIHYDROXY-6,7-DIMETHYL-2,9-DIOXA-14-AZATRICYCLO[9.5.1.014,17]HEPTADEC-11-ENE-3,8-DIONE", "inchikey": "YXLYGHNKJZQMEC-NYYWCZLTSA-N", "inchi": "InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-8-14(20)19-6-5-13(15(12)19)25-16(11)21/h4,8,10,13-15,20,23H,5-7,9H2,1-3H3/b11-4+", "smiles": "C/C=C/1CC(C)C(C)(C(=O)OCC2=CC(N3CCC(C23)OC1=O)O)O"}, {"compound_id": 3457409, "pref_name": "2-CYANO-3-(DIMETHYLAMINO)-N-(1,3,4-THIADIAZOL-2-YL)ACRYLAMIDE", "inchikey": "ZBTRHSYAGFKELX-GQCTYLIASA-N", "inchi": "InChI=1S/C8H9N5OS/c1-13(2)4-6(3-9)7(14)11-8-12-10-5-15-8/h4-5H,1-2H3,(H,11,12,14)/b6-4+", "smiles": "CN(C)\\C=C(/C#N)\\C(=O)Nc1nncs1"}, {"compound_id": 3221044, "pref_name": "BUTAPERAZINE", "inchikey": "DVLBYTMYSMAKHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3", "smiles": "CCCC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1"}, {"compound_id": 3435037, "pref_name": "1-METHYL-2-NITRO-3-{(4-ETHYL)TETRAHYDRO-3-FURYLMETHYL}GUANIDINE ", "inchikey": "BVYXJALKZKSMIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N4O3/c1-3-7-5-16-6-8(7)4-11-9(10-2)12-13(14)15/h7-8H,3-6H2,1-2H3,(H2,10,11,12)", "smiles": "CCC1COCC1CN\\C(=N\\[N+](=O)[O-])\\NC"}, {"compound_id": 3226584, "pref_name": "2-NAPHTHALENESULFONIC ACID, 5,5-[[1,1-BIPHENYL]-4,4-DIYLBIS(2,1-DIAZENEDIYL)]BIS[6-AMINO-4-HYDROXY-, SODIUM SALT (1:2)", "inchikey": "SDRDYCFIJRWSKZ-ODSRGEQOSA-N", "inchi": "InChI=1S/C32H24N6O8S2/c33-23-11-9-21-27(47(41,42)43)15-13-25(39)29(21)31(23)37-35-19-5-1-17(2-6-19)18-3-7-20(8-4-18)36-38-32-24(34)12-10-22-28(48(44,45)46)16-14-26(40)30(22)32/h1-16,29-30,33-36H,(H,41,42,43)(H,44,45,46)/b33-23?,34-24?,37-31-,38-32-", "smiles": "[Na+].[Na+].[O-][S](=O)(=O)C1=C2C=CC(=N)C(=C2C(=O)C=C1)NNc3ccc(cc3)c4ccc(NNC5=C6C(=O)C=CC(=C6C=CC5=N)[S]([O-])(=O)=O)cc4"}, {"compound_id": 3260949, "pref_name": "6-CHLORO-5-NITROTOLUENE-3-SULPHONIC ACID", "inchikey": "OJTXHPQIEJMIJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO5S/c1-4-2-5(15(12,13)14)3-6(7(4)8)9(10)11/h2-3H,1H3,(H,12,13,14)", "smiles": "Cc1c(Cl)c(cc(c1)S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3460228, "pref_name": "2-BUTYL-1-[[2'-(1HTETRAZOL-5-YL)BIPHENYL-4-YL]METHYL]-1HBENZIMIDAZOLE-5-NITRO", "inchikey": "SAYWVOMOYRHWNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N7O2/c1-2-3-8-24-26-22-15-19(32(33)34)13-14-23(22)31(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-27-29-30-28-25/h4-7,9-15H,2-3,8,16H2,1H3,(H,27,28,29,30)", "smiles": "CCCCc1nc2cc(ccc2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5)[N+](=O)[O-]"}, {"compound_id": 2127407, "pref_name": "MK-7145", "inchikey": "OCKGFTQIICXDQW-ZEQRLZLVSA-N", "inchi": "InChI=1S/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3/t23-,24-/m0/s1", "smiles": "Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O"}, {"compound_id": 3430100, "pref_name": "(R)-RETICULINE", "inchikey": "BHLYRWXGMIUIHG-OAHLLOKOSA-N", "inchi": "InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1", "smiles": "COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O"}, {"compound_id": 3236239, "pref_name": "1-[4-[[6-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-\u00df-D-GLUCOPYRANOSYL]OXY]-2-HYDROXY-6-METHOXYPHENYL]-3-(3-HYDROXY-4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "FDHNLHLOJLLXDH-YQKWYTHGSA-N", "inchi": "InChI=1/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3", "smiles": "O=C(C=CC1=CC=C(OC)C(O)=C1)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC"}, {"compound_id": 3226136, "pref_name": "2-CHLOROTOLUENE", "inchikey": "IBSQPLPBRSHTTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3", "smiles": "Cc1ccccc1Cl"}, {"compound_id": 2124439, "pref_name": "LAROTRECTINIB SULFATE", "inchikey": "PXHANKVTFWSDSG-QLOBERJESA-N", "inchi": "InChI=1S/C21H22F2N6O2.H2O4S/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27;1-5(2,3)4/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31);(H2,1,2,3,4)/t14-,18+;/m0./s1", "smiles": "O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1.O=S(=O)(O)O"}, {"compound_id": 3442285, "pref_name": "2,3,6,7-TETRAMETHOXYDIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-9(14H)-ONE", "inchikey": "PLGGDNBFWYCOFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21NO5/c1-27-19-9-14-15(10-20(19)28-2)17-8-13-6-5-7-25(13)24(26)23(17)18-12-22(30-4)21(29-3)11-16(14)18/h5-7,9-12H,8H2,1-4H3", "smiles": "COc1cc2c3Cc4cccn4C(=O)c3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 3214211, "pref_name": "PROPACHLOR", "inchikey": "MFOUDYKPLGXPGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "CC(C)N(C(=O)CCl)c1ccccc1"}, {"compound_id": 3213459, "pref_name": "1,2,2-TRIMETHYL-3-PHENYLPROPYL ACETATE", "inchikey": "QLKMBJWEWZIWQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O2/c1-11(16-12(2)15)14(3,4)10-13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3", "smiles": "O=C(OC(C)C(C)(C)CC=1C=CC=CC1)C"}, {"compound_id": 2127039, "pref_name": "INTOPLICINE", "inchikey": "QROONAIPJKQFMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23)", "smiles": "Cc1cnc(NCCCN(C)C)c2c1[nH]c1ccc3cc(O)ccc3c12"}, {"compound_id": 3451581, "pref_name": "1-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)-4-((4-METHYLPIPERIDIN-1-YL)METHYL)PIPERIDIN-4-OL", "inchikey": "NSMOPVPYVGXDIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34BrClN2O2/c1-20-8-12-30(13-9-20)19-26(31)10-14-29(15-11-26)17-22-16-23(27)4-7-25(22)32-18-21-2-5-24(28)6-3-21/h2-7,16,20,31H,8-15,17-19H2,1H3", "smiles": "CC1CCN(CC2(O)CCN(Cc3cc(Br)ccc3OCc4ccc(Cl)cc4)CC2)CC1"}, {"compound_id": 3438774, "pref_name": "ETHYL METHYL 2,6-DIMETHYL-4-[4-(2-MORPHOLIN-4-YL-2-OXOETHOXY)-PHENYL]-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "GEMCKYGGODSAIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O7/c1-5-32-24(29)21-16(3)25-15(2)20(23(28)30-4)22(21)17-6-8-18(9-7-17)33-14-19(27)26-10-12-31-13-11-26/h6-9,22,25H,5,10-14H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)OC)C"}, {"compound_id": 3205701, "pref_name": "2,5-DICHLOROBENZALDEHYDE", "inchikey": "BUXHYMZMVMNDMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O/c8-6-1-2-7(9)5(3-6)4-10/h1-4H", "smiles": "Clc1ccc(Cl)c(C=O)c1"}, {"compound_id": 3226686, "pref_name": "DIPA", "inchikey": "BPMXHAKAJHRCBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H11Cl3N2O5/c23-11-2-5-14(16(24)8-11)19(28)26-18-6-3-12(9-17(18)25)27-20(29)13-4-1-10(22(31)32)7-15(13)21(27)30/h1-9H,(H,26,28)(H,31,32)", "smiles": "OC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3ccc(NC(=O)c4ccc(Cl)cc4Cl)c(Cl)c3"}, {"compound_id": 3199336, "pref_name": "3-METHYLBENZO[B]THIOPHENE", "inchikey": "SEBRPHZZSLCDRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8S/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3", "smiles": "Cc1csc2ccccc12"}, {"compound_id": 3222993, "pref_name": "DODECANOIC ACID, 26-HYDROXY-3,6,9,12,15,18,21,24-OCTAOXAHEXACOS-1-YL ESTER", "inchikey": "FGGVRPFJBBRZFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O11/c1-2-3-4-5-6-7-8-9-10-11-30(32)41-29-28-40-27-26-39-25-24-38-23-22-37-21-20-36-19-18-35-17-16-34-15-14-33-13-12-31/h31H,2-29H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3213803, "pref_name": "[[4,6-BIS[BIS(METHOXYMETHYL)AMINO]-1,3,5-TRIAZIN-2-YL](METHOXYMETHYL)AMINO]METHANOL", "inchikey": "JQALNNOQTGZTJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28N6O6/c1-22-7-18(6-21)12-15-13(19(8-23-2)9-24-3)17-14(16-12)20(10-25-4)11-26-5/h21H,6-11H2,1-5H3", "smiles": "OCN(C=1N=C(N=C(N1)N(COC)COC)N(COC)COC)COC"}, {"compound_id": 3224148, "pref_name": "5-ETHYL-4-METHYL-2-(2-BUTYL)-THIAZOLINE", "inchikey": "RFBWQYHRQKASFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NS/c1-5-7(3)10-11-8(4)9(6-2)12-10/h7-9H,5-6H2,1-4H3", "smiles": "CC1/N=C(SC1CC)C(C)CC"}, {"compound_id": 3431211, "pref_name": "CATECHIN GALLATE", "inchikey": "LSHVYAFMTMFKBA-PZJWPPBQSA-N", "inchi": "InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1", "smiles": "Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4"}, {"compound_id": 3437198, "pref_name": "N'-(4-BROMOPHENYLSULFONYL)-2-{4-[2-(1H-INDOL-3-YL)ETHYL]-3-(4-METHYLBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}ACETOHYDRAZIDE", "inchikey": "PFJJKJIOSJRBRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27BrN6O4S/c1-19-6-8-20(9-7-19)16-26-32-35(18-27(36)31-33-40(38,39)23-12-10-22(29)11-13-23)28(37)34(26)15-14-21-17-30-25-5-3-2-4-24(21)25/h2-13,17,30,33H,14-16,18H2,1H3,(H,31,36)", "smiles": "Cc1ccc(CC2=NN(CC(=O)NNS(=O)(=O)c3ccc(Br)cc3)C(=O)N2CCc4c[nH]c5ccccc45)cc1"}, {"compound_id": 2319114, "pref_name": "ROVAZOLAC", "inchikey": "ZUMNJDGBYXHASJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3", "smiles": "CCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1"}, {"compound_id": 3261057, "pref_name": "9-HYDROXYANDROST-4-ENE-3,17-DIONE", "inchikey": "SNMVJSSWZSJOGL-DUUFSRSUSA-N", "inchi": "InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19?/m0/s1", "smiles": "C[C@]12CCC3(O)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O"}, {"compound_id": 3245661, "pref_name": "CAPSANTHIN", "inchikey": "VYIRVAXUEZSDNC-RDJLEWNRSA-N", "inchi": "InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1"}, {"compound_id": 3444003, "pref_name": "N-AMYL 2-(2-METHOXY-4-METHYLPHENOXY)ACETATE", "inchikey": "UVLFAQNCFYRAAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O4/c1-4-5-6-9-18-15(16)11-19-13-8-7-12(2)10-14(13)17-3/h7-8,10H,4-6,9,11H2,1-3H3", "smiles": "CCCCCOC(=O)COc1ccc(C)cc1OC"}, {"compound_id": 3441867, "pref_name": "PARAHERQUAMIDE E", "inchikey": "XNXXZRQPTAQILV-PYGUQFFJSA-N", "inchi": "InChI=1S/C28H35N3O4/c1-16-9-11-31-15-26-14-27(25(4,5)19(26)13-28(16,31)23(33)30(26)6)17-7-8-18-21(20(17)29-22(27)32)34-12-10-24(2,3)35-18/h7-8,10,12,16,19H,9,11,13-15H2,1-6H3,(H,29,32)/t16-,19-,26+,27+,28+/m0/s1", "smiles": "C[C@H]1CCN2C[C@]34C[C@@]5(C(=O)Nc6c7OC=CC(C)(C)Oc7ccc56)C(C)(C)[C@@H]3C[C@]12C(=O)N4C"}, {"compound_id": 3245018, "pref_name": "3-[2-[4-[2-(4-CYANOPHENYL)ETHENYL]PHENYL]ETHENYL]BENZONITRILE", "inchikey": "XSPWINZRSAKTKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2/c25-17-23-14-11-21(12-15-23)9-6-19-4-7-20(8-5-19)10-13-22-2-1-3-24(16-22)18-26/h1-16H", "smiles": "N#Cc1ccc(C=Cc2ccc(C=Cc3cccc(c3)C#N)cc2)cc1"}, {"compound_id": 3219080, "pref_name": "4-METHYL-2-PROPYLHEX-2-ENYL ACETATE", "inchikey": "JSDULCOZENPTIN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-5-7-12(8-10(3)6-2)9-14-11(4)13/h8,10H,5-7,9H2,1-4H3", "smiles": "O=C(OCC(=CC(C)CC)CCC)C"}, {"compound_id": 3228969, "pref_name": "2,3,5-TRIBROMOANILINE", "inchikey": "BRFIPEIKLLLCJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br3N/c7-3-1-4(8)6(9)5(10)2-3/h1-2H,10H2", "smiles": "Nc1c(Br)c(Br)cc(Br)c1"}, {"compound_id": 3228815, "pref_name": "1,2,3,4-TETRAPHENYLCYCLOPENTA-1,3-DIENE", "inchikey": "JCXLYAWYOTYWKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H22/c1-5-13-22(14-6-1)26-21-27(23-15-7-2-8-16-23)29(25-19-11-4-12-20-25)28(26)24-17-9-3-10-18-24/h1-20H,21H2", "smiles": "C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3442201, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-1H-CYCLOPENTA[D]PYRIMIDIN-2(3H,4H,4AH,5H,6H,7H,7AH)-YLIDENE)CYANAMIDE", "inchikey": "MWSRHBJXUQKVFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN5/c15-13-5-4-10(6-17-13)8-20-12-3-1-2-11(12)7-18-14(20)19-9-16/h4-6,11-12H,1-3,7-8H2,(H,18,19)", "smiles": "Clc1ccc(CN2C3CCCC3CN/C/2=N\\C#N)cn1"}, {"compound_id": 3213597, "pref_name": "N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-5-(DIETHYLAMINO)-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "LJIKWZXCXJFCCB-UHFFFAOYSA-N", "inchi": "InChI=1/C19H21ClN6O6/c1-5-24(6-2)16-9-14(21-11(3)27)15(10-18(16)32-4)22-23-19-13(20)7-12(25(28)29)8-17(19)26(30)31/h7-10H,5-6H2,1-4H3,(H,21,27)", "smiles": "O=C(NC=1C=C(C(OC)=CC1N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CC)CC)C"}, {"compound_id": 3459734, "pref_name": "4-(4-BROMOPHENYL)-5-(4-CHLOROPHENYL)-2-(PIPERIDIN-1-YLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "ZQNJPTLSBAMCBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20BrClN4S/c21-16-6-10-18(11-7-16)26-19(15-4-8-17(22)9-5-15)23-25(20(26)27)14-24-12-2-1-3-13-24/h4-11H,1-3,12-14H2", "smiles": "Clc1ccc(cc1)C2=NN(CN3CCCCC3)C(=S)N2c4ccc(Br)cc4"}, {"compound_id": 3211711, "pref_name": "DIPHENYLDIARSENIC ACID", "inchikey": "AWYSLGMLVOSVIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10As2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H", "smiles": "c1ccc(cc1)[As]=[As]c2ccccc2"}, {"compound_id": 3457796, "pref_name": "O-BENZOYL-N'-[(1E)-4-CHLOROPHENYLMETHYLIDENE]BENZOHYDRAZIDE", "inchikey": "DUBHUSSOHGBFFB-OEAKJJBVSA-N", "inchi": "InChI=1S/C21H15ClN2O2/c22-17-12-10-15(11-13-17)14-23-24-21(26)19-9-5-4-8-18(19)20(25)16-6-2-1-3-7-16/h1-14H,(H,24,26)/b23-14+", "smiles": "Clc1ccc(\\C=N\\NC(=O)c2ccccc2C(=O)c3ccccc3)cc1"}, {"compound_id": 3214686, "pref_name": "2-(2,4,6-TRIBROMOPHENOXY)ETHYL ACRYLATE", "inchikey": "AMBJXYFIMKHOQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Br3O3/c1-2-10(15)16-3-4-17-11-8(13)5-7(12)6-9(11)14/h2,5-6H,1,3-4H2", "smiles": "Brc1cc(Br)c(OCCOC(=O)C=C)c(Br)c1"}, {"compound_id": 3205741, "pref_name": "1-(3-CHLOROPHENYL)-4-(3-CHLOROPROPYL)-PIPERAZINE", "inchikey": "NDQKGEFMUGSRNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18Cl2N2/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13/h1,3-4,11H,2,5-10H2", "smiles": "ClCCCN1CCN(CC1)c1cccc(Cl)c1"}, {"compound_id": 3238572, "pref_name": "N,N'-(PROPANE-1,3-DIYL)BIS[2-(ETHENESULFONYL)ACETAMIDE]", "inchikey": "BQRSKHITKXPIQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O6S2/c1-3-20(16,17)8-10(14)12-6-5-7-13-11(15)9-21(18,19)4-2/h3-4H,1-2,5-9H2,(H,12,14)(H,13,15)", "smiles": "C=CS(=O)(=O)CC(=O)NCCCNC(=O)CS(=O)(=O)C=C"}, {"compound_id": 2320465, "pref_name": "E-FLUPENTIXOL", "inchikey": "NJMYODHXAKYRHW-BLLMUTORSA-N", "inchi": "InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+", "smiles": "OCCN1CCN(CC/C=C2\\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"}, {"compound_id": 3201758, "pref_name": "DECAETHYLENE GLYCOL ISONONYLPHENYL ETHER", "inchikey": "HYZLLJKTXYYLDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H64O11/c1-2-3-4-5-6-7-8-11-34-12-9-10-13-35(34)46-33-32-45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-38-17-16-37-15-14-36/h9-10,12-13,36H,2-8,11,14-33H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC=1C=CC=CC1CCCCCCCCC"}, {"compound_id": 3448508, "pref_name": "N-[[3-[(4-BROMOPHENYL)METHYL]-2-FURYL]OXY-(DIETHYLAMINO)PHOSPHORYL]-N-ETHYL-ETHANAMINE", "inchikey": "PNTGXFIJWZTKHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28BrN2O3P/c1-5-21(6-2)26(23,22(7-3)8-4)25-19-17(13-14-24-19)15-16-9-11-18(20)12-10-16/h9-14H,5-8,15H2,1-4H3", "smiles": "CCN(CC)P(=O)(Oc1occc1Cc2ccc(Br)cc2)N(CC)CC"}, {"compound_id": 3248680, "pref_name": "SEC-BUTYL STEARATE", "inchikey": "OMARWWFUVFAGSK-UHFFFAOYSA-N", "inchi": "InChI=1/C22H44O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21(3)5-2/h21H,4-20H2,1-3H3", "smiles": "O=C(OC(C)CC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3219645, "pref_name": "COBALTATE(1-), BIS[2-[(2-HYDROXY-5-NITROPHENYL)AZO]-3-OXO-N-PHENYLBUTANAMIDATO(2-)]-, SODIUM", "inchikey": "DAHBEXLZDCTKNC-HFJGHOORSA-L", "inchi": "InChI=1S/2C16H13N4O5.Co.Na/c2*1-10(21)15(16(23)17-11-5-3-2-4-6-11)19-18-13-9-12(20(24)25)7-8-14(13)22;;/h2*2-9,22H,1H3,(H,17,23);;/q2*-1;+3;+1/p-2/b2*19-18+;;", "smiles": "[Na+].[Co+3].CC(=O)[C-](N=NC1=CC(=CC=C1[O-])[N+]([O-])=O)C(=O)NC1=CC=CC=C1.CC(=O)[C-](N=NC1=CC(=CC=C1[O-])[N+]([O-])=O)C(=O)NC1=CC=CC=C1"}, {"compound_id": 3217468, "pref_name": "1,3-BIS(2,4-DINITROPHENYL)-1,3-DIETHYLUREA", "inchikey": "GZRUZYZDXWDVPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N6O9/c1-3-18(13-7-5-11(20(25)26)9-15(13)22(29)30)17(24)19(4-2)14-8-6-12(21(27)28)10-16(14)23(31)32/h5-10H,3-4H2,1-2H3", "smiles": "CCN(C(=O)N(CC)c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3199648, "pref_name": "3-METHYLHEPTAN-4-ONE", "inchikey": "NHIMSNHOEAVUKE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-4-6-8(9)7(3)5-2/h7H,4-6H2,1-3H3", "smiles": "O=C(CCC)C(C)CC"}, {"compound_id": 2125714, "pref_name": "AGOMELATINE", "inchikey": "YJYPHIXNFHFHND-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)", "smiles": "COc1ccc2cccc(CCNC(C)=O)c2c1"}, {"compound_id": 3233327, "pref_name": "DEHYDRORETINOL", "inchikey": "XWCYDHJOKKGVHC-UHFFFAOYSA-N", "inchi": "InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3", "smiles": "OCC=C(C=CC=C(C=CC1=C(C=CCC1(C)C)C)C)C"}, {"compound_id": 3198427, "pref_name": "2-[[6-ACETAMIDO-1-HYDROXY-3-SULPHO-2-NAPHTHYL]AZO]-6-[[2-(SULPHOOXY)ETHYL]SULPHONYL]NAPHTHALENE-1-SULPHONIC ACID", "inchikey": "GKTYMBPDFIBFLS-UHFFFAOYSA-N", "inchi": "InChI=1/C24H21N3O14S4/c1-13(28)25-16-3-5-18-15(10-16)12-21(43(32,33)34)22(23(18)29)27-26-20-7-2-14-11-17(4-6-19(14)24(20)44(35,36)37)42(30,31)9-8-41-45(38,39)40/h2-7,10-12,29H,8-9H2,1H3,(H,25,28)(H,32,33,34)(H,35,36,37)(H,38,39,40)", "smiles": "O=C(NC=1C=CC2=C(O)C(N=NC=3C=CC4=CC(=CC=C4C3S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O)=C(C=C2C1)S(=O)(=O)O)C"}, {"compound_id": 3225767, "pref_name": "(R)-4'-HYDROXYFLURBIPROFEN", "inchikey": "GTSMMBJBNJDFRA-SECBINFHSA-N", "inchi": "InChI=1S/C15H13FO3/c1-9(15(18)19)11-4-7-13(14(16)8-11)10-2-5-12(17)6-3-10/h2-9,17H,1H3,(H,18,19)/t9-/m1/s1", "smiles": "C[C@H](c1ccc(c2ccc(cc2)O)c(c1)F)C(=O)O"}, {"compound_id": 3435618, "pref_name": "(E)-METHYL 2-(2-((3-(2,4-DIMETHYLPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "IZBKCWMAIUXHAX-YYDJUVGSSA-N", "inchi": "InChI=1S/C23H25N3O4/c1-15-10-11-18(16(2)12-15)20-13-21(26(3)24-20)30-14-17-8-6-7-9-19(17)22(25-29-5)23(27)28-4/h6-13H,14H2,1-5H3/b25-22+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(C)cc3C"}, {"compound_id": 3434818, "pref_name": "N'-(2,6-DIFLUOROBENZOYL)-N-(4-(TRIFLUOROMETHOXYL)PHENYLAMINYLTHIO)-N-(4-(TRIFLUOROMETHOXYL)PHENYL)UREA", "inchikey": "GFCNYOIDPOPWHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13F8N3O4S/c23-16-2-1-3-17(24)18(16)19(34)31-20(35)33(13-6-10-15(11-7-13)37-22(28,29)30)38-32-12-4-8-14(9-5-12)36-21(25,26)27/h1-11,32H,(H,31,34,35)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(SNc2ccc(OC(F)(F)F)cc2)c3ccc(OC(F)(F)F)cc3"}, {"compound_id": 2123188, "pref_name": "BETAMETHASONE VALERATE", "inchikey": "SNHRLVCMMWUAJD-SUYDQAKGSA-N", "inchi": "InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1", "smiles": "CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"}, {"compound_id": 3449884, "pref_name": "4-(TRIBROMOMETHYL)-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "WOJNSJOVWRXYRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2Br3Cl3N4/c6-4(7,8)1-13-2(5(9,10)11)15-3(12)14-1/h(H2,12,13,14,15)", "smiles": "Nc1nc(nc(n1)C(Br)(Br)Br)C(Cl)(Cl)Cl"}, {"compound_id": 3440416, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((2-((E)-3-(4-METHOXYPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "ZLLSNWRFISUPOF-LJSGYPLMSA-N", "inchi": "InChI=1S/C28H26O6/c1-31-19-25(28(30)33-3)23-9-5-4-8-21(23)18-34-27-11-7-6-10-24(27)26(29)17-14-20-12-15-22(32-2)16-13-20/h4-17,19H,18H2,1-3H3/b17-14+,25-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccccc2C(=O)\\C=C\\c3ccc(OC)cc3"}, {"compound_id": 3243663, "pref_name": "4-HYDROXYVALPROATE", "inchikey": "OASKNPCLIHUTTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)", "smiles": "CCCC(CC(C)O)C(=O)O"}, {"compound_id": 3258575, "pref_name": "2-ACETAMIDOACETAMIDE", "inchikey": "WQELDIQOHGAHEM-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8N2O2/c1-3(7)6-2-4(5)8/h2H2,1H3,(H2,5,8)(H,6,7)", "smiles": "O=C(N)CNC(=O)C"}, {"compound_id": 3209656, "pref_name": "HEPTANOIC ACID, MIXED ESTERS WITH PENTAERYTHRITOL AND VALERIC ACID", "inchikey": "AJUSPBSXOGUAFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O4/c1-10-5-6(2-7,3-8)4-9/h7-9H,2-5H2,1H3", "smiles": "CCCCCC(O)=O.CCCCC(O)=O.COCC(CO)(CO)CO"}, {"compound_id": 3249831, "pref_name": "ASEBOTOXIN V", "inchikey": "JJRZRLHOOJBTFY-XOMXQSAFSA-N", "inchi": "InChI=1S/C25H40O9/c1-7-17(28)34-19-20(33-12(2)26)25(32)15(10-16(27)21(25,3)4)23(6,31)14-9-8-13-18(29)24(14,19)11-22(13,5)30/h13-16,18-20,27,29-32H,7-11H2,1-6H3/t13-,14+,15+,16+,18-,19-,20-,22-,23-,24-,25+/m1/s1", "smiles": "CCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C[C@@H](C2(C)C)O)[C@]([C@H]3[C@@]14C[C@@]([C@@H]([C@H]4O)CC3)(C)O)(C)O)O)OC(=O)C"}, {"compound_id": 3249700, "pref_name": "MAZIPREDONE", "inchikey": "CZBOZZDZNVIXFC-VRRJBYJJSA-N", "inchi": "InChI=1S/C26H38N2O4/c1-24-8-6-18(29)14-17(24)4-5-19-20-7-9-26(32,25(20,2)15-21(30)23(19)24)22(31)16-28-12-10-27(3)11-13-28/h6,8,14,19-21,23,30,32H,4-5,7,9-13,15-16H2,1-3H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1", "smiles": "CN1CCN(CC1)CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C;[Cl-].CN1CCN(CC1)CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C.[H+]"}, {"compound_id": 2320625, "pref_name": "LECOZOTAN HYDROCHLORIDE", "inchikey": "GXYZREDEYDFJPT-ZMBIFBSDSA-N", "inchi": "InChI=1S/C28H29N5O3.ClH/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23;/h2-12,21H,13-18,20H2,1H3;1H/t21-;/m1./s1", "smiles": "C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1.Cl"}, {"compound_id": 3216943, "pref_name": "SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 3',6'-BIS(ETHYLAMINO)-2',7'-DIMETHYL-", "inchikey": "MGHXERGCHHWTER-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N2O3/c1-5-27-21-13-23-19(11-15(21)3)26(18-10-8-7-9-17(18)25(29)31-26)20-12-16(4)22(28-6-2)14-24(20)30-23/h7-14,27-28H,5-6H2,1-4H3", "smiles": "CCNc1cc2c(cc1C)C1(OC(=O)c3c1cccc3)c1c(O2)cc(NCC)c(C)c1"}, {"compound_id": 3233588, "pref_name": "2-CHLORO-3-(1-METHYLETHYL)PYRAZINE", "inchikey": "BMSLPKADYHPKFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9ClN2/c1-5(2)6-7(8)10-4-3-9-6/h3-5H,1-2H3", "smiles": "CC(C)c1c(Cl)nccn1"}, {"compound_id": 3460444, "pref_name": "2-CYCLOPROPYL-N-(6-((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)PYRIDIN-3-YL)ACETAMIDE", "inchikey": "WIWHMBJZWYGXIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O4/c1-11-8-18(22)25-16-9-14(5-6-15(11)16)24-17-7-4-13(10-20-17)21-19(23)12-2-3-12/h4-10,12H,2-3H2,1H3,(H,21,23)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)C4CC4)cn3)ccc12"}, {"compound_id": 3238931, "pref_name": "4-NITROPHENYL PHENYL ETHER", "inchikey": "JDTMUJBWSGNMGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H", "smiles": "[O-][N+](=O)c1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3440573, "pref_name": "4-ACETYLNIVALENOL", "inchikey": "LNISAMDQAWTXQV-DUFIIWHPSA-N", "inchi": "InChI=1S/C18H24O8/c1-8-4-12-17(6-19,14(23)13(8)22)16(3)11(25-9(2)20)5-10(21)15(26-12)18(16)7-24-18/h4,10-12,14-15,19,21,23H,5-7H2,1-3H3/t10-,11-,12-,14-,15-,16-,17-,18-/m1/s1", "smiles": "CC(=O)O[C@@H]1C[C@@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@]1(C)[C@@]24CO4"}, {"compound_id": 3254970, "pref_name": "HEPTANETHIOL, METHYL-", "inchikey": "FJDWJOQOEZRIDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18S/c1-3-4-5-6-7-8-9-2/h3-8H2,1-2H3", "smiles": "CCCCCCCSC"}, {"compound_id": 3249155, "pref_name": "TRANS-HEX-3-EN-1-OL", "inchikey": "UFLHIIWVXFIJGU-ONEGZZNKSA-N", "inchi": "InChI=1/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3", "smiles": "CCC=CCCO"}, {"compound_id": 2324183, "pref_name": "BETAHISTINE HYDROCHLORIDE", "inchikey": "XVDFMHARQUBJRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2.2ClH/c1-9-7-5-8-4-2-3-6-10-8;;/h2-4,6,9H,5,7H2,1H3;2*1H", "smiles": "CNCCc1ccccn1.Cl.Cl"}, {"compound_id": 3226707, "pref_name": "[1,1'-BICYCLOHEXYL]-4-CARBONITRILE, 4'-HEPTYL-, (TRANS,TRANS)-", "inchikey": "VNMUQCJCURWNKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h17-20H,2-15H2,1H3/t17-,18-,19-,20+", "smiles": "CCCCCCCC1CCC(CC1)C1CCC(CC1)C#N"}, {"compound_id": 3205438, "pref_name": "N-(2-AMINOETHYL)-N,N'-DIDODECYLETHYLENEDIAMINE", "inchikey": "USEFLVZSSJSALE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H61N3/c1-3-5-7-9-11-13-15-17-19-21-24-30-25-28-31(27-23-29)26-22-20-18-16-14-12-10-8-6-4-2/h30H,3-29H2,1-2H3", "smiles": "CCCCCCCCCCCCNCCN(CCN)CCCCCCCCCCCC"}, {"compound_id": 3223364, "pref_name": "PANURAMINE", "inchikey": "AQFFJGJVFJCQQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N3O2/c28-23(20-7-2-1-3-8-20)26-24(29)25-22-12-14-27(15-13-22)17-18-10-11-19-6-4-5-9-21(19)16-18/h1-11,16,22H,12-15,17H2,(H2,25,26,28,29)", "smiles": "O=C(NC1CCN(CC1)Cc2ccc3ccccc3c2)NC(=O)c4ccccc4"}, {"compound_id": 3262057, "pref_name": "DIALLYLAMINE", "inchikey": "DYUWTXWIYMHBQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N/c1-3-5-7-6-4-2/h3-4,7H,1-2,5-6H2", "smiles": "C=CCNCC=C"}, {"compound_id": 3432060, "pref_name": "4-METHYL-2,3-DIHYDROFURO[2,3-B]QUINOLINE ", "inchikey": "BGVLSDUMLSASEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO/c1-8-9-4-2-3-5-11(9)13-12-10(8)6-7-14-12/h2-5H,6-7H2,1H3", "smiles": "Cc1c2CCOc2nc3ccccc13"}, {"compound_id": 3242593, "pref_name": "2-METHYLPROPYLENE DIACETATE", "inchikey": "YXNVQGOUNCUZKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-6(9)11-5-8(3,4)12-7(2)10/h5H2,1-4H3", "smiles": "CC(=O)OCC(C)(C)OC(=O)C"}, {"compound_id": 3208447, "pref_name": "N-TOSYL-D-ASPARTIC ACID", "inchikey": "SVCQSZKHLAERDL-SECBINFHSA-N", "inchi": "InChI=1S/C11H13NO6S/c1-7-2-4-8(5-3-7)19(17,18)12-9(11(15)16)6-10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1", "smiles": "Cc1ccc(cc1)S(=O)(=O)N[C@H](CC(=O)O)C(=O)O"}, {"compound_id": 3241509, "pref_name": "ACETONITRILE, [2-CHLORO-10-(4-METHYL-1-PIPERAZINYL)-5H-DIBENZO[A,D]CYCLOHEPTEN-5-YLIDENE]-, (2Z)-", "inchikey": "UJCYUJOQBXHJFH-DNTJNYDQSA-N", "inchi": "InChI=1S/C22H20ClN3/c1-25-10-12-26(13-11-25)22-15-16-14-17(23)6-7-18(16)20(8-9-24)19-4-2-3-5-21(19)22/h2-8,14-15H,10-13H2,1H3/b20-8+", "smiles": "CN1CCN(CC1)C2=Cc3cc(Cl)ccc3C(=C/C#N)c4ccccc24"}, {"compound_id": 3193155, "pref_name": "(4-HYDROXYPHENYL) 3-PYRIDYL KETONE", "inchikey": "FLWUMGDFGOLPGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c14-11-5-3-9(4-6-11)12(15)10-2-1-7-13-8-10/h1-8,14H", "smiles": "Oc1ccc(cc1)C(=O)c1cccnc1"}, {"compound_id": 3438730, "pref_name": "10-(3-(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3-DIMETHYL-7,8-DIHYDRO-1H-[1,3]DIAZEPINO[1,2-F]PURINE-2,4,9(3H,6H,10H)-TRIONE", "inchikey": "XMYDBJGMIRIHSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30ClN7O3/c1-27-21-20(22(34)28(2)24(27)35)32-10-4-8-19(33)31(23(32)26-21)11-5-9-29-12-14-30(15-13-29)18-7-3-6-17(25)16-18/h3,6-7,16H,4-5,8-15H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3N(CCCN4CCN(CC4)c5cccc(Cl)c5)C(=O)CCCn3c2C1=O"}, {"compound_id": 3225245, "pref_name": "SODIUM [[6'-[(2,4-DIMETHYLPHENYL)AMINO]SPIRO[3H-2,1-BENZOXATHIOLE-3,9'-[9H]XANTHENE]-3'-YL]AMINO]XYLENESULPHONATE S,S-DIOXIDE", "inchikey": "HDHIHKWYTXNTNB-UHFFFAOYSA-M", "inchi": "InChI=1S/C35H32N2O7S2/c1-20-9-14-29(21(2)17-20)36-24-10-12-26-31(18-24)43-32-19-25(37-30-15-16-33(45(38,39)40)23(4)22(30)3)11-13-27(32)35(26)28-7-5-6-8-34(28)46(41,42)44-35/h5-19,36-37,41-42H,1-4H3,(H,38,39,40)/p-1", "smiles": "[Na+].Cc1ccc(Nc2ccc3c(Oc4cc(Nc5ccc(c(C)c5C)[S](O)(=O)=O)ccc4C36O[S]([O-])([O-])c7ccccc67)c2)c(C)c1"}, {"compound_id": 3456530, "pref_name": "PROPYL 5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "OAHGJJHAXXQRGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N6O7S/c1-5-6-28-13(22)9-8-16-21(2)12(9)29(24,25)20-15(23)19-14-17-10(26-3)7-11(18-14)27-4/h7-8H,5-6H2,1-4H3,(H2,17,18,19,20,23)", "smiles": "CCCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3219671, "pref_name": "3-BUTOXYPROPANE-1,2-DIOL", "inchikey": "JCYHHICXJAGYEL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O3/c1-2-3-4-10-6-7(9)5-8/h7-9H,2-6H2,1H3", "smiles": "OCC(O)COCCCC"}, {"compound_id": 3218770, "pref_name": "2-(4-(1-(4-HYDROXYPHENYL)-2-(4-ISOPROPYLPHENYL)-1-BUTENYL)PHENOXY)-N,N-DIMETHYLETHYLAMINE", "inchikey": "FVVPWVFWOOMXEZ-ZIADKAODSA-N", "inchi": "InChI=1S/C29H35NO2/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(24-11-15-26(31)16-12-24)25-13-17-27(18-14-25)32-20-19-30(4)5/h7-18,21,31H,6,19-20H2,1-5H3/b29-28-", "smiles": "CC/C(c1ccc(cc1)C(C)C)=C(c2ccc(O)cc2)/c3ccc(OCCN(C)C)cc3"}, {"compound_id": 3206570, "pref_name": "2-BROMO-N,N-DIMETHYLANILINE", "inchikey": "ONMSBNJJCUCYED-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10BrN/c1-10(2)8-6-4-3-5-7(8)9/h3-6H,1-2H3", "smiles": "CN(C)c1c(Br)cccc1"}, {"compound_id": 2319890, "pref_name": "DIBENZEPIN HYDROCHLORIDE", "inchikey": "RJPZIQRLRMWPRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O.ClH/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22;/h4-11H,12-13H2,1-3H3;1H", "smiles": "CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21.Cl"}, {"compound_id": 3212677, "pref_name": "3,6,9,12-TETRAOXAEICOSAN-1-OL", "inchikey": "FEOZZFHAVXYAMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3", "smiles": "CCCCCCCCOCCOCCOCCOCCO"}, {"compound_id": 3196306, "pref_name": "DISODIUM 3-[[5-[(ETHYLPHENYLAMINO)SULPHONYL]-2-PHENOXYPHENYL]AZO]-4-HYDROXY-5-[[(P-TOLYL)SULPHONYL]AMINO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "ZZTFJEYVTHVDGA-UHFFFAOYSA-L", "inchi": "InChI=1/C37H32N4O12S4.2Na/c1-3-41(26-10-6-4-7-11-26)55(45,46)29-18-19-33(53-27-12-8-5-9-13-27)31(22-29)38-39-36-34(57(50,51)52)21-25-20-30(56(47,48)49)23-32(35(25)37(36)42)40-54(43,44)28-16-14-24(2)15-17-28;;/h4-23,40,42H,3H2,1-2H3,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC(=CC=C3OC=4C=CC=CC4)S(=O)(=O)N(C=5C=CC=CC5)CC)C(O)=C2C(=C1)NS(=O)(=O)C6=CC=C(C=C6)C)S(=O)(=O)[O-]"}, {"compound_id": 3233111, "pref_name": "LAUDEXIUM METILSULFATE", "inchikey": "LZVKNJYOWMYBAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H74N2O8/c1-53(27-23-39-33-49(59-7)51(61-9)35-41(39)43(53)29-37-19-21-45(55-3)47(31-37)57-5)25-17-15-13-11-12-14-16-18-26-54(2)28-24-40-34-50(60-8)52(62-10)36-42(40)44(54)30-38-20-22-46(56-4)48(32-38)58-6/h19-22,31-36,43-44H,11-18,23-30H2,1-10H3/q+2", "smiles": "COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCC[N+]4(C)CCc5cc(OC)c(OC)cc5C4Cc6ccc(OC)c(OC)c6)cc1OC.CO[S]([O-])(=O)=O.CO[S]([O-])(=O)=O"}, {"compound_id": 3215893, "pref_name": "DIHYDROGENISTEIN", "inchikey": "UQGVUYNHDKMLSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2", "smiles": "c1cc(ccc1C1COc2cc(cc(c2C1=O)O)O)O"}, {"compound_id": 3229852, "pref_name": 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"InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14-", "smiles": "COC(=O)CSc1cc(\\N=C\\2/SC(=O)N3CCCCN23)c(F)cc1Cl"}, {"compound_id": 3244466, "pref_name": "PYRAZINE, (CHLOROMETHYL)-", "inchikey": "GFHPSQFCHUIFTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClN2/c6-3-5-4-7-1-2-8-5/h1-2,4H,3H2", "smiles": "ClCc1cnccn1"}, {"compound_id": 2124340, "pref_name": "IODIPAMIDE SODIUM", "inchikey": "SIZXNBZGPPPFHM-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H14I6N2O6.2Na/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34;;/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34);;/q;2*+1/p-2", "smiles": "O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+].[Na+]"}, {"compound_id": 3453523, "pref_name": "CIS-(Z)-ETHYL 4-(5-((4R,5S,E)-5-HYDROXY-4-METHYLHEX-2-ENYL)-1,3-DIOXAN-2-YL)-3-METHYLBUT-2-ENOATE", "inchikey": "ZRZIZJJZFSFUKE-LACXJCORSA-N", "inchi": 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{"compound_id": 3450968, "pref_name": "(Z)-ETHOXYETHYL 2-CYANO-3-METHYLTHIO-3-(4-CHLOROPHENYL)METHANEAMINOACRYLATE", "inchikey": "FICDJBNUICCGFJ-PFONDFGASA-N", "inchi": "InChI=1S/C16H19ClN2O3S/c1-3-21-8-9-22-16(20)14(10-18)15(23-2)19-11-12-4-6-13(17)7-5-12/h4-7,19H,3,8-9,11H2,1-2H3/b15-14-", "smiles": "CCOCCOC(=O)\\C(=C(\\NCc1ccc(Cl)cc1)/SC)\\C#N"}, {"compound_id": 3222308, "pref_name": "2-(DIMETHYLAMINO)-9-PENTOFURANOSYL-9H-PURIN-6-OL", "inchikey": "RSPURTUNRHNVGF-IOSLPCCCSA-N", "inchi": "InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1", "smiles": "CN(C)c1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1"}, {"compound_id": 3198601, "pref_name": "1,2-ETHANEDIAMINE, N'-[2-(DIMETHYLAMINO)ETHYL]-N,N-DIMETHYL-", "inchikey": "JPJMSWSYYHNPLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H21N3/c1-10(2)7-5-9-6-8-11(3)4/h9H,5-8H2,1-4H3", "smiles": "CN(C)CCNCCN(C)C"}, {"compound_id": 3224348, "pref_name": 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"N'-{[8-METHYL-2,4-DIOXO-2H-PYRIDO[1,2-A]PYRIMIDIN-3(4H)-YLIDENE]METHYL}-BENZO-HYDRAZIDE", "inchikey": "NEXMZLYLJDKVIO-JLHYYAGUSA-N", "inchi": "InChI=1S/C17H14N4O3/c1-11-7-8-21-14(9-11)19-16(23)13(17(21)24)10-18-20-15(22)12-5-3-2-4-6-12/h2-10,18H,1H3,(H,20,22)/b13-10+", "smiles": "CC1=CC2=NC(=O)\\C(=C/NNC(=O)c3ccccc3)\\C(=O)N2C=C1"}, {"compound_id": 3213604, "pref_name": "3-HYDROXYNONYL ACETATE", "inchikey": "GPBFEZPGSQXMPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h11H,4-9H2,1-3H3", "smiles": "CCCCCCC(CC)OC(C)=O"}, {"compound_id": 3246876, "pref_name": "N-2-HYDROXYETHYLFORMAMIDE", "inchikey": "BAMUPQJDKBGDPU-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7NO2/c5-2-1-4-3-6/h3,5H,1-2H2,(H,4,6)", "smiles": "O=CNCCO"}, {"compound_id": 3220037, "pref_name": "1,1,3,3-TETRAOCTYL-1,3-BIS[(1-OXOHEXADECYL)OXY]DISTANNOXANE", "inchikey": "NFUQPAQTGMPBOM-UHFFFAOYSA-L", "inchi": "InChI=1/2C16H32O2.4C8H17.O.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4*1-3-5-7-8-6-4-2;;;/h2*2-15H2,1H3,(H,17,18);4*1,3-8H2,2H3;;;/q;;;;;;;2*+1/p-2/rC64H130O5Sn2/c1-7-13-19-25-31-33-35-37-39-41-43-45-51-57-63(65)67-70(59-53-47-27-21-15-9-3,60-54-48-28-22-16-10-4)69-71(61-55-49-29-23-17-11-5,62-56-50-30-24-18-12-6)68-64(66)58-52-46-44-42-40-38-36-34-32-26-20-14-8-2/h7-62H2,1-6H3", "smiles": "O=C(O[Sn](O[Sn](OC(=O)CCCCCCCCCCCCCCC)(CCCCCCCC)CCCCCCCC)(CCCCCCCC)CCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3450864, "pref_name": "N-(4-(4-CYANOPHENOXY)BENZYL)-N-(CYCLOPROPANECARBONYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UREOVPGRTFOGCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N4O3/c1-3-20-14-23(28(2)27-20)25(31)29(24(30)19-8-9-19)16-18-6-12-22(13-7-18)32-21-10-4-17(15-26)5-11-21/h4-7,10-14,19H,3,8-9,16H2,1-2H3", "smiles": "CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C4CC4)n(C)n1"}, {"compound_id": 3428603, "pref_name": "1-(5-BROMOPYRIDIN-2-YL)-3-(3-CYANO-4-(DIMETHYLAMINO)-2-FLUOROPHENETHYL)THIOUREA ", "inchikey": "ATPNNLDEQIZTCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17BrFN5S/c1-24(2)14-5-3-11(16(19)13(14)9-20)7-8-21-17(25)23-15-6-4-12(18)10-22-15/h3-6,10H,7-8H2,1-2H3,(H2,21,22,23,25)", "smiles": "CN(C)c1ccc(CC\\N=C(/S)\\Nc2ccc(Br)cn2)c(F)c1C#N"}, {"compound_id": 3431668, "pref_name": "5-PHENYL-1,3,4-OXADIAZOLE-2(3H)-THIONE ", "inchikey": "FOHWXVBZGSVUGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)", "smiles": "S=C1NN=C(O1)c2ccccc2"}, {"compound_id": 2319589, "pref_name": "L-SULFORAPHANE", "inchikey": "SUVMJBTUFCVSAD-JTQLQIEISA-N", "inchi": "InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1", "smiles": "C[S@+]([O-])CCCCN=C=S"}, {"compound_id": 3444214, "pref_name": "2-2-{4-[5-(3,4-DIMETHOXYBENZYL)-4,5-DIHYDROISOXAZOL-3-YL]-PHENOXY}ETHYL-5-ETHYLPYRIDINE", "inchikey": "ZBHDKDYBUPZSKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N2O4/c1-4-19-5-9-22(28-18-19)13-14-32-23-10-7-21(8-11-23)25-17-24(33-29-25)15-20-6-12-26(30-2)27(16-20)31-3/h5-12,16,18,24H,4,13-15,17H2,1-3H3", "smiles": "CCc1ccc(CCOc2ccc(cc2)C3=NOC(Cc4ccc(OC)c(OC)c4)C3)nc1"}, {"compound_id": 3253962, "pref_name": "2-AMINO-3-HYDROXYNAPHTHALENE", "inchikey": "ZHVPTERSBUMMHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,12H,11H2", "smiles": "Nc1c(O)cc2ccccc2c1"}, {"compound_id": 3222257, "pref_name": "(P-DODECYLBENZYL)TRIS(2-HYDROXYETHYL)AMMONIUM CHLORIDE", "inchikey": "RBIHJOJBZXWDOQ-UHFFFAOYSA-M", "inchi": "InChI=1/C25H46NO3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-24-13-15-25(16-14-24)23-26(17-20-27,18-21-28)19-22-29;/h13-16,27-29H,2-12,17-23H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](CC1=CC=C(C=C1)CCCCCCCCCCCC)(CCO)CCO"}, {"compound_id": 3237600, "pref_name": "DITHIOBIS(SUCCINIMIDYLPROPIONATE)", "inchikey": "FXYPGCIGRDZWNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O8S2/c17-9-1-2-10(18)15(9)23-13(21)5-7-25-26-8-6-14(22)24-16-11(19)3-4-12(16)20/h1-8H2", "smiles": "O=C(CCSSCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O"}, {"compound_id": 3448869, "pref_name": "1-(2-CHLOROPHENYL)-3-(5-(2-FLUOROPHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)-6-METHYLPYRIDAZIN-4(1H)-ONE", "inchikey": "GIAZHGHKHSNRSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClFN5OS/c1-11-10-16(27)17(25-26(11)15-9-5-2-6-12(15)20)18-23-24-19(28-18)22-14-8-4-3-7-13(14)21/h2-10H,1H3,(H,22,24)", "smiles": "CC1=CC(=O)C(=NN1c2ccccc2Cl)c3nnc(Nc4ccccc4F)s3"}, {"compound_id": 3434832, "pref_name": "N'-(2,6-DIFLUOROBENZOYL)-N-(MORPHOLINOTHIO)-N-(4-(TRIFLUOROMETHOXY)PHENYL)UREA", "inchikey": "NHIUFYVZXJUKNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F5N3O4S/c20-14-2-1-3-15(21)16(14)17(28)25-18(29)27(32-26-8-10-30-11-9-26)12-4-6-13(7-5-12)31-19(22,23)24/h1-7H,8-11H2,(H,25,28,29)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(SN2CCOCC2)c3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3452288, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-5,6,9A,11A-TETRAMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "DIHBUCQZXPYHIZ-PLTCLBSDSA-N", "inchi": "InChI=1S/C25H40N2O2/c1-7-27(8-2)23(29)20-10-9-18-17-15-26(6)22-16(3)21(28)12-14-25(22,5)19(17)11-13-24(18,20)4/h17-20H,7-15H2,1-6H3/t17-,18-,19-,20+,24-,25+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3236164, "pref_name": "BIPHENYL-2,4-YLENEDIAMINE", "inchikey": "AXTSDCSKRWMCRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H,13-14H2", "smiles": "Nc1cc(N)c(cc1)c1ccccc1"}, {"compound_id": 3445938, "pref_name": "PIPERAZINE-1,4-DIYLBIS((1-(2-FLUOROBENZYL)PIPERIDIN-3-YL)METHANONE)DIHYDROCHLORIDE", "inchikey": "UYRYRTYEMDQRBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H38F2N4O2.ClH/c31-27-11-3-1-7-23(27)19-33-13-5-9-25(21-33)29(37)35-15-17-36(18-16-35)30(38)26-10-6-14-34(22-26)20-24-8-2-4-12-28(24)32;/h1-4,7-8,11-12,25-26H,5-6,9-10,13-22H2;1H", "smiles": "Cl.Fc1ccccc1CN2CCCC(C2)C(=O)N3CCN(CC3)C(=O)C4CCCN(Cc5ccccc5F)C4"}, {"compound_id": 3226324, "pref_name": "DIESTER OF ACRYLIC ACID WITH 2--\u200bISOCYANATO-2-METHYL-1,3-PROPANEDIOL", "inchikey": "QASBHTCRFDZQAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO5/c1-4-9(14)16-6-11(3,12-8-13)7-17-10(15)5-2/h4-5H,1-2,6-7H2,3H3", "smiles": "CC(COC(=O)C=C)(COC(=O)C=C)N=C=O"}, {"compound_id": 3441214, "pref_name": "3-(CYCLOPROPYLCARBAMOYL)-1,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "CJPZICZJPFDSHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O3/c1-5-7(10(15)16)8(12-13(5)2)9(14)11-6-3-4-6/h6H,3-4H2,1-2H3,(H,11,14)(H,15,16)", "smiles": "Cc1c(C(=O)O)c(nn1C)C(=O)NC2CC2"}, {"compound_id": 3441871, "pref_name": "AC-WKLFKKILKVL-NH2", "inchikey": "OCTDKBOFAHEYMD-GMYWNYLOSA-N", "inchi": "InChI=1S/C75H125N17O12/c1-12-48(10)64(75(104)90-60(40-46(6)7)70(99)86-56(32-20-24-36-78)68(97)91-63(47(8)9)74(103)87-58(65(80)94)38-44(2)3)92-69(98)57(33-21-25-37-79)83-66(95)54(30-18-22-34-76)84-72(101)61(41-50-26-14-13-15-27-50)89-71(100)59(39-45(4)5)88-67(96)55(31-19-23-35-77)85-73(102)62(82-49(11)93)42-51-43-81-53-29-17-16-28-52(51)53/h13-17,26-29,43-48,54-64,81H,12,18-25,30-42,76-79H2,1-11H3,(H2,80,94)(H,82,93)(H,83,95)(H,84,101)(H,85,102)(H,86,99)(H,87,103)(H,88,96)(H,89,100)(H,90,104)(H,91,97)(H,92,98)/t48-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 3229145, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-BIS(PHENYLTHIO)-", "inchikey": "CNRPDCKHCGUKDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16O2S2/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18/h1-16H", "smiles": "O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(Sc3ccccc3)cccc12"}, {"compound_id": 3228816, "pref_name": "3-METHYLOCTANENITRILE", "inchikey": "BEEDZKVDQYSTPC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17N/c1-3-4-5-6-9(2)7-8-10/h9H,3-7H2,1-2H3", "smiles": "N#CCC(C)CCCCC"}, {"compound_id": 3196889, "pref_name": "2,2'-(1,4-PHENYLENEDIISOPROPYLIDENE)BIS[4,6-XYLENOL]", "inchikey": "SXSQTVIVGPPWKI-UHFFFAOYSA-N", "inchi": "InChI=1/C28H34O2/c1-17-13-19(3)25(29)23(15-17)27(5,6)21-9-11-22(12-10-21)28(7,8)24-16-18(2)14-20(4)26(24)30/h9-16,29-30H,1-8H3", "smiles": "OC=1C(=CC(=CC1C(C2=CC=C(C=C2)C(C=3C=C(C=C(C3O)C)C)(C)C)(C)C)C)C"}, {"compound_id": 3441285, "pref_name": "1,8-BIS-[1-(6-CHLORO-3-PYRIDINYLMETHYL)-2-TRIFLUOROACETYLIMINOIMIDAZOLIDIN-3-YL]OCTANE", "inchikey": "CZXGFCAYVVXWLU-HEPSPIFKSA-N", "inchi": "InChI=1S/C30H34Cl2F6N8O2/c31-23-9-7-21(17-39-23)19-45-15-13-43(27(45)41-25(47)29(33,34)35)11-5-3-1-2-4-6-12-44-14-16-46(20-22-8-10-24(32)40-18-22)28(44)42-26(48)30(36,37)38/h7-10,17-18H,1-6,11-16,19-20H2/b41-27-,42-28-", "smiles": "FC(F)(F)C(=O)\\N=C/1\\N(CCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N\\C(=O)C(F)(F)F)CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3229756, "pref_name": "BENZIMIDAZOL-2-YLMETHYLAMINE DIHYDROCHLORIDE HYDRATE", "inchikey": "QHEZHWNFSVYUGT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9N3.2ClH.H2O/c9-5-8-10-6-3-1-2-4-7(6)11-8;;;/h1-4H,5,9H2,(H,10,11);2*1H;1H2", "smiles": "Cl.Cl.O.N=1C=2C=CC=CC2NC1CN"}, {"compound_id": 3249237, "pref_name": "4-METHYL-1,2-CYCLOHEXANEDICARBOXYLIC ANHYDRIDE", "inchikey": "FKBMTBAXDISZGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3", "smiles": "CC1CCC2C(C1)C(=O)OC2=O"}, {"compound_id": 3444579, "pref_name": "2-(4-(2,3-BIS(4-METHOXYPHENYL)-3-OXOPROP-1-ENYL)PHENOXY)-N-BUTYL-N-METHYLACETAMIDE", "inchikey": "SSGPNRSPMFLHEN-VFCFBJKWSA-N", "inchi": "InChI=1S/C30H33NO5/c1-5-6-19-31(2)29(32)21-36-27-13-7-22(8-14-27)20-28(23-9-15-25(34-3)16-10-23)30(33)24-11-17-26(35-4)18-12-24/h7-18,20H,5-6,19,21H2,1-4H3/b28-20+", "smiles": "CCCCN(C)C(=O)COc1ccc(\\C=C(\\C(=O)c2ccc(OC)cc2)/c3ccc(OC)cc3)cc1"}, {"compound_id": 3434333, "pref_name": "ZHONGSHENGMYCIN", "inchikey": "VMFXMTJCTSYHCF-HHQUSWFZSA-N", "inchi": "InChI=1S/C19H34N6O7/c1-2-3-4-5-6-21-13-14(28)15(32-18(20)30)10(8-26)31-17(13)25-19-23-11-9(27)7-22-16(29)12(11)24-19/h9-15,17,21,26-28H,2-8H2,1H3,(H2,20,30)(H,22,29)(H2,23,24,25)/t9?,10-,11?,12?,13-,14+,15+,17?/m1/s1", "smiles": "CCCCCCN[C@@H]1[C@H](O)[C@@H](OC(=O)N)[C@@H](CO)OC1\\N=C/2\\NC3C(O)CNC(=O)C3N2"}, {"compound_id": 3459438, "pref_name": "(E)-N'-(4-HYDROXYBENZYLIDENE)-2-((4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETOHYDRAZIDE", "inchikey": "DSXPYEDPTQXLFZ-ZVHZXABRSA-N", "inchi": "InChI=1S/C22H18N6O2S/c29-19-8-6-16(7-9-19)14-24-25-20(30)15-31-22-27-26-21(17-10-12-23-13-11-17)28(22)18-4-2-1-3-5-18/h1-14,29H,15H2,(H,25,30)/b24-14+", "smiles": "Oc1ccc(\\C=N\\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1"}, {"compound_id": 3261979, "pref_name": "SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 6'-(ETHYLHEXYLAMINO)-3'-METHYL-2'-(PHENYLAMINO)-", "inchikey": "RYSOWSAJXSTJPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H36N2O3/c1-4-6-7-13-20-37(5-2)26-18-19-29-33(22-26)39-32-21-24(3)31(36-25-14-9-8-10-15-25)23-30(32)35(29)28-17-12-11-16-27(28)34(38)40-35/h8-12,14-19,21-23,36H,4-7,13,20H2,1-3H3", "smiles": "CCCCCCN(CC)c1ccc2c(Oc3cc(C)c(Nc4ccccc4)cc3C22OC(=O)c3ccccc23)c1"}, {"compound_id": 3436844, "pref_name": "9-(4'-BROMOBIPHENYL-4-YL)-N-HYDROXY-9-OXONONANAMIDE", "inchikey": "XZNICXBFUZCXBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24BrNO3/c22-19-14-12-17(13-15-19)16-8-10-18(11-9-16)20(24)6-4-2-1-3-5-7-21(25)23-26/h8-15,26H,1-7H2,(H,23,25)", "smiles": "ONC(=O)CCCCCCCC(=O)c1ccc(cc1)c2ccc(Br)cc2"}, {"compound_id": 3231857, "pref_name": "QUINOLINE-3-CARBALDEHYDE", "inchikey": "RYGIHSLRMNXWCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO/c12-7-8-5-9-3-1-2-4-10(9)11-6-8/h1-7H", "smiles": "O=Cc1cc2c(cccc2)nc1"}, {"compound_id": 3214629, "pref_name": "2-METHYLHEPTYL METHACRYLATE", "inchikey": "ALRPDSUGJFZMFG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-5-6-7-8-11(4)9-14-12(13)10(2)3/h11H,2,5-9H2,1,3-4H3", "smiles": "O=C(OCC(C)CCCCC)C(=C)C"}, {"compound_id": 3196942, "pref_name": "9(10H)-ANTHRACENONE, 10,10'-(1,2-ETHENEDIYLIDENE)BIS-", "inchikey": "DATXULQQDBTIRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H16O2/c31-29-25-13-5-1-9-19(25)23(20-10-2-6-14-26(20)29)17-18-24-21-11-3-7-15-27(21)30(32)28-16-8-4-12-22(24)28/h1-16H", "smiles": "O=C1c2c(cccc2)C(=C=C=C2c3c(cccc3)C(=O)c3c2cccc3)c2c1cccc2"}, {"compound_id": 3220978, "pref_name": "3-(4-ETHYLPHENYL)-2,2-DIMETHYLPROPANAL", "inchikey": "JFTSYAALCNQOKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14/h5-8,10H,4,9H2,1-3H3", "smiles": "CCc1ccc(CC(C)(C)C=O)cc1"}, {"compound_id": 3203069, "pref_name": "DIMETHYL 3,4-DIAZATRICYCLO[4.2.1.02,5]NON-7-ENE-3,4-DICARBOXYLATE", "inchikey": "WITQEHXYNZSTPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O4/c1-16-10(14)12-8-6-3-4-7(5-6)9(8)13(12)11(15)17-2/h3-4,6-9H,5H2,1-2H3", "smiles": "COC(=O)N1C2C3CC(C=C3)C2N1C(=O)OC"}, {"compound_id": 3440680, "pref_name": "5-(3-CHLORO-5-(4-(2-CHLORO-1,1,2-TRIFLUOROETHOXY)PHENYL)THIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "HRHINVAWTUYFRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12Cl3F4N3OS/c1-31-19(29-18(30-31)16-12(22)3-2-4-14(16)25)17-13(23)9-15(33-17)10-5-7-11(8-6-10)32-21(27,28)20(24)26/h2-9,20H,1H3", "smiles": "Cn1nc(nc1c2sc(cc2Cl)c3ccc(OC(F)(F)C(F)Cl)cc3)c4c(F)cccc4Cl"}, {"compound_id": 2324932, "pref_name": "DEUTARSERINE", "inchikey": "MTCFGRXMJLQNBG-LIIDHCAMSA-N", "inchi": "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1/i2D", "smiles": "[2H][C@@](N)(CO)C(=O)O"}, {"compound_id": 3249929, "pref_name": "BIS[2-CYCLOHEXYL-3-[[4-(DIETHYLAMINO)PHENYL]AZO]-1-METHYL-1H-PYRAZOLIUM] TETRACHLOROZINCATE", "inchikey": "GOTVMWWALHDGIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N5/c1-4-24(5-2)18-13-11-17(12-14-18)21-22-20-15-16-23(3)25(20)19-9-7-6-8-10-19/h11-16,19H,4-10H2,1-3H3/q+1", "smiles": "[Cl-].[Cl-].[Cl-].[Cl-].[Zn++].CCN(CC)c1ccc(cc1)N=Nc2ccn(C)[n+]2C3CCCCC3.CCN(CC)c4ccc(cc4)N=Nc5ccn(C)[n+]5C6CCCCC6"}, {"compound_id": 3448770, "pref_name": "4-(3-CHLOROPHENYL)-N-(4-CHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "ZQFFQYCPVHPXMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N2S/c16-11-4-6-13(7-5-11)18-15-19-14(9-20-15)10-2-1-3-12(17)8-10/h1-9H,(H,18,19)", "smiles": "Clc1ccc(Nc2nc(cs2)c3cccc(Cl)c3)cc1"}, {"compound_id": 3441149, "pref_name": "7-METHYL-2-(THIOPHEN-2-YL)CHROMAN-4-ONE", "inchikey": "QSTGHUPMHMBTQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2S/c1-9-4-5-10-11(15)8-13(16-12(10)7-9)14-3-2-6-17-14/h2-7,13H,8H2,1H3", "smiles": "Cc1ccc2C(=O)CC(Oc2c1)c3cccs3"}, {"compound_id": 3452330, "pref_name": "5-((3-(6-BROMO-2-OXO-2H-CHROMENE-3-YL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-DIHYDROTHIOXOPYRIMIDINE-4,6(1H,5H)-DIONE", "inchikey": "FPJZWEODZOWEHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13BrN4O4S/c24-14-6-7-18-12(8-14)9-16(22(31)32-18)19-13(10-17-20(29)25-23(33)26-21(17)30)11-28(27-19)15-4-2-1-3-5-15/h1-11H,(H2,25,26,29,30,33)", "smiles": "Brc1ccc2OC(=O)C(=Cc2c1)c3nn(cc3C=C4C(=O)NC(=S)NC4=O)c5ccccc5"}, {"compound_id": 3254281, "pref_name": "2-(1,2-DIMETHYLPROPYL)ANTHRAQUINONE", "inchikey": "GCXJNBMVOYFNMN-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18O2/c1-11(2)12(3)13-8-9-16-17(10-13)19(21)15-7-5-4-6-14(15)18(16)20/h4-12H,1-3H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=CC(=CC=C13)C(C)C(C)C"}, {"compound_id": 3204158, "pref_name": "BENZENEPROPANOIC ACID, \u0392-(DIMETHYLAMINO)-\u0391-HYDROXY-, (1S,2R,3E,5S,7S,8S,10R,13S)-2,13-BIS(ACETYLOXY)-7,10-DIHYDROXY-8,12,15,15-TETRAMETHYL-9-OXOTRICYCLO[9.3.1.14,8]HEXADECA-3,11-DIEN-5-YL ESTER, (\u0391R,\u0392S)- (TAXINE A)", "inchikey": "KOTXAHKUCAQPQA-MCBQMXOVSA-N", "inchi": "InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/b22-14+/t23-,24-,25-,26-,27-,29-,30+,31+,35-/m0/s1", "smiles": "CC1=C2[C@H](C(=O)[C@]3(C/C(=C[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3O)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)O"}, {"compound_id": 3219865, "pref_name": "ACETIC THIOANHYDRIDE", "inchikey": "DPCQJLQPDJPRCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O2S/c1-3(5)7-4(2)6/h1-2H3", "smiles": "CC(=O)SC(=O)C"}, {"compound_id": 3195805, "pref_name": "1-METHYLBENZ(A)ANTHRACENE", "inchikey": "MWMBCXXTFFHALK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14/c1-13-5-4-8-14-9-10-17-11-15-6-2-3-7-16(15)12-18(17)19(13)14/h2-12H,1H3", "smiles": "CC1=C2C(C=CC3=CC4=CC=CC=C4C=C23)=CC=C1;Cc1cccc2ccc3cc4ccccc4cc3c12"}, {"compound_id": 3426880, "pref_name": "N-METHYL-N'-DIBENZOYL HYDRAZINE ", "inchikey": "QPHPEPMDRYADGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O2/c1-17(15(19)13-10-6-3-7-11-13)16-14(18)12-8-4-2-5-9-12/h2-11H,1H3,(H,16,18)", "smiles": "CN(NC(=O)c1ccccc1)C(=O)c2ccccc2"}, {"compound_id": 3194521, "pref_name": "4-CHLORO-3-HYDRAZINOBENZENESULPHONIC ACID", "inchikey": "WUZVUAJOSITGDK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7ClN2O3S/c7-5-2-1-4(13(10,11)12)3-6(5)9-8/h1-3,9H,8H2,(H,10,11,12)", "smiles": "O=S(=O)(O)C1=CC=C(Cl)C(=C1)NN"}, {"compound_id": 3229127, "pref_name": "PROPANOIC ACID, 2-HYDROXY-, 2-ETHYLHEXYL ESTER", "inchikey": "FECDACOUYKFOOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O3/c1-4-6-7-10(5-2)8-14-11(13)9(3)12/h9-10,12H,4-8H2,1-3H3", "smiles": "CCCCC(CC)COC(=O)C(C)O"}, {"compound_id": 3433815, "pref_name": "8-(3-FLUOROPHENYL)-3-(METHYLTHIO)-1-PHENYL-1H-PYRAZOLO[3,4-D][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-4(8H)-ONE", "inchikey": "VIQLYNJNYBCTHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13FN6OS/c1-28-17-15-16(25(23-17)13-7-3-2-4-8-13)22-19-24(11-21-26(19)18(15)27)14-9-5-6-12(20)10-14/h2-11H,1H3", "smiles": "CSc1nn(c2ccccc2)c3N=C4N(C=NN4C(=O)c13)c5cccc(F)c5"}, {"compound_id": 3220375, "pref_name": "3-CHLOROOCTANE", "inchikey": "FYNJWLOOBINARS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17Cl/c1-3-5-6-7-8(9)4-2/h8H,3-7H2,1-2H3", "smiles": "ClC(CC)CCCCC"}, {"compound_id": 3434862, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-1-(DIMETHYLAMINO)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "XCAVMLCJSDRDDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20Cl2N4O2/c1-24(2)10-19(26,11-25-13-22-12-23-25)17-8-7-16(9-18(17)21)27-15-5-3-14(20)4-6-15/h3-9,12-13,26H,10-11H2,1-2H3", "smiles": "CN(C)CC(O)(Cn1cncn1)c2ccc(Oc3ccc(Cl)cc3)cc2Cl"}, {"compound_id": 3444550, "pref_name": "2-(BENZYLTHIO)-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE", "inchikey": "CVWYIGOUXWDZBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N3O3S2/c17-16(18)11-7-6-10(19-11)12-14-15-13(21-12)20-8-9-4-2-1-3-5-9/h1-7H,8H2", "smiles": "[O-][N+](=O)c1oc(cc1)c2nnc(SCc3ccccc3)s2"}, {"compound_id": 3207094, "pref_name": "[5-(3-FLUOROPHENYL)-1-PENTYL-1H-PYRROL-3-YL](NAPHTHALEN-1-YL)METHANONE", "inchikey": "OCOICOMCAJNSCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24FNO/c1-2-3-6-15-28-18-21(17-25(28)20-11-7-12-22(27)16-20)26(29)24-14-8-10-19-9-4-5-13-23(19)24/h4-5,7-14,16-18H,2-3,6,15H2,1H3", "smiles": "CCCCCN1C=C(C=C1C2=CC(=CC=C2)F)C(=O)C3=CC=CC4=CC=CC=C43"}, {"compound_id": 3453386, "pref_name": "1-(4-(OCTYLOXY)PHENYL)-1H-IMIDAZOLE", "inchikey": "VANOPHPPGSLYDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O/c1-2-3-4-5-6-7-14-20-17-10-8-16(9-11-17)19-13-12-18-15-19/h8-13,15H,2-7,14H2,1H3", "smiles": "CCCCCCCCOc1ccc(cc1)n2ccnc2"}, {"compound_id": 3259292, "pref_name": "POTASSIUM DICHLOROISOCYANURATE", "inchikey": "IFIDXBCRSWOUSB-UHFFFAOYSA-M", "inchi": "InChI=1/C3HCl2N3O3.K/c4-7-1(9)6-2(10)8(5)3(7)11;/h(H,6,9,10);/q;+1/p-1", "smiles": "[K+].[O-]C1=NC(=O)N(Cl)C(=O)N1Cl"}, {"compound_id": 2125647, "pref_name": "7-METHYLXANTHINE", "inchikey": "PFWLFWPASULGAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)", "smiles": "Cn1cnc2[nH]c(=O)[nH]c(=O)c21"}, {"compound_id": 2122829, "pref_name": "ABEMACICLIB", "inchikey": "UZWDCWONPYILKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)", "smiles": "CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1"}, {"compound_id": 3199503, "pref_name": "3-ETHYL-6-METHYLPYRIDIN-2-AMINE", "inchikey": "OQNDNGDJFBXUID-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-3-7-5-4-6(2)10-8(7)9/h4-5H,3H2,1-2H3,(H2,9,10)", "smiles": "CCc1c(N)[nH+]c(C)cc1"}, {"compound_id": 3445574, "pref_name": "(2-CHLOROPHENYL)-MORPHOLIN-4-YL-METHANETHIONE", "inchikey": "PAZJESSUUNQYHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNOS/c12-10-4-2-1-3-9(10)11(15)13-5-7-14-8-6-13/h1-4H,5-8H2", "smiles": "Clc1ccccc1C(=S)N2CCOCC2"}, {"compound_id": 3443558, "pref_name": "2-[4-(CIS-3,4-DIHYDRO-2,2-DIMETHYL-3-PHENYL-7-METHOXYBEZOPYRAN-4-YL)-PHENOXY]PROPIONIC ACID", "inchikey": "AAODLIJXTSCUSH-ZPADTNKLSA-N", "inchi": "InChI=1S/C27H28O5/c1-17(26(28)29)31-20-12-10-18(11-13-20)24-22-15-14-21(30-4)16-23(22)32-27(2,3)25(24)19-8-6-5-7-9-19/h5-17,24-25H,1-4H3,(H,28,29)/t17?,24-,25-/m1/s1", "smiles": "COc1ccc2[C@H]([C@@H](c3ccccc3)C(C)(C)Oc2c1)c4ccc(OC(C)C(=O)O)cc4"}, {"compound_id": 3207482, "pref_name": "PHENOL-HYDROXYPYRAZINE", "inchikey": "KNKDJXWCPVPHPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O2/c13-8-3-1-7(2-4-8)9-10(14)12-6-5-11-9/h1-6,13H,(H,12,14)", "smiles": "Oc1ccc(cc1)-c1nccnc1O"}, {"compound_id": 3226716, "pref_name": "ACETAMIDE, N-(AMINOCARBONYL)-", "inchikey": "GKRZNOGGALENQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)", "smiles": "CC(=O)NC(=O)N"}, {"compound_id": 3220307, "pref_name": "NPEO18", "inchikey": "ZZZCKEGAUVPGMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H96O19/c1-2-3-4-5-6-7-8-9-50-10-12-51(13-11-50)70-49-48-69-47-46-68-45-44-67-43-42-66-41-40-65-39-38-64-37-36-63-35-34-62-33-32-61-31-30-60-29-28-59-27-26-58-25-24-57-23-22-56-21-20-55-19-18-54-17-16-53-15-14-52/h10-13,52H,2-9,14-49H2,1H3", "smiles": "CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3206614, "pref_name": "N-ETHYL-1-METHYLPROPYLAMINE", "inchikey": "KFYKZKISJBGVMR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15N/c1-4-6(3)7-5-2/h6-7H,4-5H2,1-3H3", "smiles": "N(CC)C(C)CC"}, {"compound_id": 2138070, "pref_name": "NORNICOTINE", "inchikey": "MYKUKUCHPMASKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2", "smiles": "c1cncc(C2CCCN2)c1"}, {"compound_id": 3430072, "pref_name": "NARCISSIN", "inchikey": "UIDGLYUNOUKLBM-GEBJFKNCSA-N", "inchi": "InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1", "smiles": "COc1cc(ccc1O)C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)c5c(O)cc(O)cc5O2"}, {"compound_id": 3198495, "pref_name": "2-CHLOROPHENYL CYCLOPENTYL KETONE", "inchikey": "QIJMMRNZBJHXRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClO/c13-11-8-4-3-7-10(11)12(14)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2", "smiles": "Clc1ccccc1C(=O)C1CCCC1"}, {"compound_id": 3250463, "pref_name": "COLLINOMYCIN", "inchikey": "LQNGOIZVRFNQLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20O12/c1-35-14-9-15(36-2)22(30)19-18(14)21(29)13-8-12(38-25(13)24(19)32)5-4-10-6-11-7-16(26(33)37-3)39-27(34)17(11)23(31)20(10)28/h6-9,28,30-31H,4-5H2,1-3H3", 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"InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-12-15-19-17(18)16-13-10-9-11-14-16/h16H,2-15H2,1H3", "smiles": "CCCCCCCCCCOC(=O)C1CCCCC1"}, {"compound_id": 3232077, "pref_name": "ETHYL L-ISOLEUCINATE", "inchikey": "ICPWNTVICOHCML-MLWJPKLSSA-N", "inchi": "InChI=1/C8H17NO2/c1-4-6(3)7(9)8(10)11-5-2/h6-7H,4-5,9H2,1-3H3", "smiles": "O=C(OCC)C(N)C(C)CC"}, {"compound_id": 3216313, "pref_name": "ETHYL OCTAHYDRO-4,7-METHANO-1H-INDENE-5-CARBOXYLATE", "inchikey": "LSYHEHNUOBEHMG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O2/c1-2-15-13(14)12-7-8-6-11(12)10-5-3-4-9(8)10/h8-12H,2-7H2,1H3", "smiles": "O=C(OCC)C1CC2CC1C3CCCC23"}, {"compound_id": 3194677, "pref_name": "BENZENE, (METHYLSULFONYL)-", "inchikey": "JCDWETOKTFWTHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "C1=C(C=CC=C1)[S](=O)(=O)C"}, {"compound_id": 3216904, "pref_name": "1-METHYL-4-(PHENYLMETHYL)PIPERAZINE", "inchikey": "MLJOKPBESJWYGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3", "smiles": "CN1CCN(Cc2ccccc2)CC1"}, {"compound_id": 3455526, "pref_name": "3-(4-(2,4-DIMETHOXYBENZYLIDENE)-3,4-DIHYDRO-2H-PYRROL-5-YL)PYRIDINE", "inchikey": "OSZDRQKWTIKEPM-GXDHUFHOSA-N", "inchi": "InChI=1S/C18H18N2O2/c1-21-16-6-5-13(17(11-16)22-2)10-14-7-9-20-18(14)15-4-3-8-19-12-15/h3-6,8,10-12H,7,9H2,1-2H3/b14-10+", "smiles": "COc1ccc(\\C=C\\2/CCN=C2c3cccnc3)c(OC)c1"}, {"compound_id": 3216551, "pref_name": "1-(4-METHYLSULPHONYLPHENYL)THIOUREA", "inchikey": "GZVDZCUMARHBQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2S2/c1-14(11,12)7-4-2-6(3-5-7)10-8(9)13/h2-5H,1H3,(H3,9,10,13)", "smiles": "CS(=O)(=O)c1ccc(NC(=S)N)cc1"}, {"compound_id": 2127014, "pref_name": "INDIPLON", "inchikey": "CBIAWPMZSFFRGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3", "smiles": "CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1"}, 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"InChI=1S/C27H29N5O3/c28-18-21-24-22(30-15-8-9-16-30)13-6-7-17-31(24)27(35)32(19-10-2-1-3-11-19)25(21)29-26(34)20-12-4-5-14-23(20)33/h1-5,10-12,14,22,24,33H,6-9,13,15-17H2,(H,29,34)", "smiles": "Oc1ccccc1C(=O)NC2=C(C#N)C3C(CCCCN3C(=O)N2c4ccccc4)N5CCCC5"}, {"compound_id": 3455821, "pref_name": "(S)-4-((S)-SEC-BUTYL)-2-((E)-3,7-DI METHYL-OCTA-2,6-DIENYLOXY)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "YFUMBRNKYAJGQP-JANBRUFMSA-N", "inchi": "InChI=1S/C16H30NO2PS/c1-6-15(5)16-12-19-20(21,17-16)18-11-10-14(4)9-7-8-13(2)3/h8,10,15-16H,6-7,9,11-12H2,1-5H3,(H,17,21)/b14-10+/t15-,16+,20?/m0/s1", "smiles": "CC[C@H](C)[C@H]1COP(=S)(N1)OC\\C=C(/C)\\CCC=C(C)C"}, {"compound_id": 3251539, "pref_name": "10-UNDECEN-1-OL, 1-ACETATE", "inchikey": "VCVAXEYHJAFRGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3", "smiles": "CC(=O)OCCCCCCCCCC=C"}, {"compound_id": 3261904, "pref_name": "2,9,11,13-TETRAAZANONADECANETHIOIC ACID, 19-ISOCYANATO-11-(6-ISOCYANATOHEXYL)-10,12-DIOXO-, S-[3-(TRIMETHOXYSILYL)PROPYL] ESTER", "inchikey": "IUUDMTXXKNFQGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H54N6O8SSi/c1-41-45(42-2,43-3)24-16-23-44-29(40)34-21-14-7-6-13-20-33-28(39)35(22-15-9-8-11-18-31-26-37)27(38)32-19-12-5-4-10-17-30-25-36/h4-24H2,1-3H3,(H,32,38)(H,33,39)(H,34,40)", "smiles": "CO[Si](CCCSC(=O)NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O)(OC)OC"}, {"compound_id": 3210938, "pref_name": "PHENOL, 2,6-BIS(1,1-DIMETHYLETHYL)-, POTASSIUM SALT", "inchikey": "KSMZVPIOUNBGJI-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H22O.K/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;/h7-9,15H,1-6H3;/q;+1/p-1", "smiles": "[K+].CC(C)(C)C1=CC=CC(=C1[O-])C(C)(C)C"}, {"compound_id": 3455345, "pref_name": "2-CHLORO-N-(1-(2-CHLOROPHENYL)VINYL)-N-(2,6-DIMETHYLPHENYL)ACETAMIDE", "inchikey": "OGZWYGFTWBVRBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2NO/c1-12-7-6-8-13(2)18(12)21(17(22)11-19)14(3)15-9-4-5-10-16(15)20/h4-10H,3,11H2,1-2H3", "smiles": "Cc1cccc(C)c1N(C(=O)CCl)C(=C)c2ccccc2Cl"}, {"compound_id": 3452303, "pref_name": "1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-7-[4-{5-(2-OXO-2-PPHENYLETHYLTHIO)-1,3,4-THIADIAZOL-2-YL}PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "YRBGGCGEDWMEIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24FN5O4S2/c28-20-12-18-21(33(17-6-7-17)14-19(24(18)35)25(36)37)13-22(20)31-8-10-32(11-9-31)26-29-30-27(39-26)38-15-23(34)16-4-2-1-3-5-16/h1-5,12-14,17H,6-11,15H2,(H,36,37)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)c5nnc(SCC(=O)c6ccccc6)s5)c(F)cc3C1=O"}, {"compound_id": 3215625, "pref_name": "1,3-BENZODIOXOLE, 2-METHYL-2-PENTYL-", "inchikey": "PELGNAVQBDNQGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-3-4-7-10-13(2)14-11-8-5-6-9-12(11)15-13/h5-6,8-9H,3-4,7,10H2,1-2H3", "smiles": "CCCCCC1(C)Oc2c(O1)cccc2"}, {"compound_id": 3459219, "pref_name": "4,5-BIS(TERT-BUTYLDIMETHYLSILYLOXY)-N-CYCLOPENTYL-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBOXAMIDE", "inchikey": "BCBYWEURTARLMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H45NO5Si2/c1-31(2,3)39(7,8)37-24-17-13-16-22-26(24)29(35)27-23(28(22)34)18-20(30(36)33-21-14-11-12-15-21)19-25(27)38-40(9,10)32(4,5)6/h13,16-19,21H,11-12,14-15H2,1-10H3,(H,33,36)", "smiles": "CC(C)(C)[Si](C)(C)Oc1cccc2C(=O)c3cc(cc(O[Si](C)(C)C(C)(C)C)c3C(=O)c12)C(=O)NC4CCCC4"}, {"compound_id": 3434014, "pref_name": "(5-(2-CHLOROPHENYL)FURAN-2-YL)METHYL 2,6-DICHLOROBENZOYLCARBAMATE", "inchikey": "PEPJISULGAKDDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl3NO4/c20-13-5-2-1-4-12(13)16-9-8-11(27-16)10-26-19(25)23-18(24)17-14(21)6-3-7-15(17)22/h1-9H,10H2,(H,23,24,25)", "smiles": "Clc1ccccc1c2oc(COC(=O)NC(=O)c3c(Cl)cccc3Cl)cc2"}, {"compound_id": 2127452, "pref_name": "MURAGLITAZAR", "inchikey": "IRLWJILLXJGJTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)", "smiles": "COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1"}, {"compound_id": 3240091, "pref_name": "DEACETYLVINDOLINE", "inchikey": "ZDKMPOJNYNVYLA-PEGGBQQISA-N", "inchi": "InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1", "smiles": "CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C"}, {"compound_id": 3206941, "pref_name": "THIONUPHLUTINE B", "inchikey": "WBMOHCBEBDKSBI-VPPDKMPWSA-N", "smiles": "C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)SC3)C7=COC=C7"}, {"compound_id": 3227329, "pref_name": "BENZYL SULFOXIDE", "inchikey": "HTMQZWFSTJVJEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2", "smiles": "O=S(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3238247, "pref_name": "3-(4-CYCLOPROPYL-6-METHYLPYRIMIDIN-2-YLAMINO)PHENOL", "inchikey": "IGDCKQUNQPOPEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O/c1-9-7-13(10-5-6-10)17-14(15-9)16-11-3-2-4-12(18)8-11/h2-4,7-8,10,18H,5-6H2,1H3,(H,15,16,17)", "smiles": "Cc1cc(nc(Nc2cccc(O)c2)n1)C1CC1"}, {"compound_id": 3209778, "pref_name": "DIETHYL 2-(3-AMINO-1-CYCLOHEXYL-1-HYDROXYPROPYL)NONANEDIOATE", "inchikey": "CDYSXCIYAMJFMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H41NO5/c1-3-27-20(24)15-11-6-5-10-14-19(21(25)28-4-2)22(26,16-17-23)18-12-8-7-9-13-18/h18-19,26H,3-17,23H2,1-2H3", "smiles": "O=C(OCC)CCCCCCC(C(=O)OCC)C(O)(CCN)C1CCCCC1"}, {"compound_id": 3435439, "pref_name": "N-(4-BROMO-2-(2-(2,4-DICHLOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)-3-CHLORO-2,2-DIMETHYLPROPANAMIDE", "inchikey": "RHTPTJFVMORXDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21BrCl3N3O2/c1-11-6-13(21)7-15(17(11)26-19(29)20(2,3)10-22)18(28)27-25-9-12-4-5-14(23)8-16(12)24/h4-8,25H,9-10H2,1-3H3,(H,26,29)(H,27,28)", "smiles": "Cc1cc(Br)cc(C(=O)NNCc2ccc(Cl)cc2Cl)c1NC(=O)C(C)(C)CCl"}, {"compound_id": 3253034, "pref_name": "BENZOIC ACID, 2-[[4-CHLORO-6-[[3-[[8-[[4-CHLORO-6-(METHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3,6-DISULFO-2-NAPHTHALENYL]AZO]-4-SULFOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-5-SULFO-, TETRASODIUM SALT", "inchikey": "AZYHPHOAMRCNHC-UHFFFAOYSA-J", "inchi": "InChI=1/C36H26Cl2N12O15S4.4Na/c1-50(18-5-3-2-4-6-18)36-45-32(38)44-35(47-36)41-24-15-20(67(57,58)59)11-16-12-26(69(63,64)65)28(29(51)27(16)24)49-48-23-13-17(7-10-25(23)68(60,61)62)39-33-42-31(37)43-34(46-33)40-22-9-8-19(66(54,55)56)14-21(22)30(52)53;;;;/h2-15,51H,1H3,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,41,44,45,47)(H2,39,40,42,43,46);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(=CC=C1NC=2N=C(Cl)N=C(N2)NC3=CC=C(C(N=NC=4C(O)=C5C(C=C(C=C5NC6=NC(Cl)=NC(=N6)N(C=7C=CC=CC7)C)S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])=C3)S(=O)(=O)[O-])S(=O)(=O)O"}, {"compound_id": 3231841, "pref_name": "3-METHYLPENT-1-EN-4-YN-3-OL", "inchikey": "VBATUBQIYXCZPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3", "smiles": "CC(O)(C=C)C#C"}, {"compound_id": 3447562, "pref_name": "2-(2-CHLOROACETAMIDO)-3-(FURAN-2-YL)-N-(2,6-DIMETHYLPHENYL)PROPANAMIDE", "inchikey": "UGQKQXDFMKVXNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2O3/c1-11-5-3-6-12(2)16(11)20-17(22)14(19-15(21)10-18)9-13-7-4-8-23-13/h3-8,14H,9-10H2,1-2H3,(H,19,21)(H,20,22)", "smiles": "Cc1cccc(C)c1NC(=O)C(Cc2occc2)NC(=O)CCl"}, {"compound_id": 3208588, "pref_name": "[3S-(3A,4\u00df,21\u00df)]-14-ETHYL-21-(METHOXYCARBONYL)-4,8,13,18-TETRAMETHYL-20-OXO-9-VINYLPHORBINE-3-PROPIONIC ACID", "inchikey": "OINDWIFDMFYGDX-XCSVZKKTSA-N", "inchi": "InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13?,24-12?,25-14-,26-13-,27-14?,32-30-/t17-,21-,31+/m0/s1", "smiles": "CCc1c(C)c2[nH]c1cc3nc4c([C@@H](C(=O)OC)C(=O)c4c3C)c5nc(cc6[nH]c(c2)c(C=C)c6C)[C@@H](C)[C@@H]5CCC(O)=O"}, {"compound_id": 3260927, "pref_name": "TRIISOBUTYLALUMINIUM", "inchikey": "MCULRUJILOGHCJ-UHFFFAOYSA-N", "inchi": "InChI=1/3C4H9.Al/c3*1-4(2)3;/h3*4H,1H2,2-3H3;/rC12H27Al/c1-10(2)7-13(8-11(3)4)9-12(5)6/h10-12H,7-9H2,1-6H3", "smiles": "CC(C)C[Al](CC(C)C)CC(C)C"}, {"compound_id": 3457116, "pref_name": "3-ETHYL-4-FLUORO-1-METHYL-N-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "OQQGSOQWGPOVAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F4N3O2/c1-3-17-18(22)19(28(2)27-17)20(29)26-12-13-4-8-15(9-5-13)30-16-10-6-14(7-11-16)21(23,24)25/h4-11H,3,12H2,1-2H3,(H,26,29)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(cc3)C(F)(F)F)cc2)c1F"}, {"compound_id": 3233093, "pref_name": "(2S,3S,4S,5R)-6-[[(4S)-6-CHLORO-4-(2-CYCLOPROPYLETHYNYL)-2-OXO-4-(TRIFLUOROMETHYL)-1H-3,1-BENZOXAZIN-7-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "BQLVNDDLDQZWTI-YZOXJGBRSA-N", "inchi": "InChI=1S/C20H17ClF3NO9/c21-9-5-8-10(25-18(31)34-19(8,20(22,23)24)4-3-7-1-2-7)6-11(9)32-17-14(28)12(26)13(27)15(33-17)16(29)30/h5-7,12-15,17,26-28H,1-2H2,(H,25,31)(H,29,30)/t12-,13-,14+,15-,17?,19-/m0/s1", "smiles": "C1CC1C#C[C@]1(c2cc(c(cc2N=C(O)O1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl)C(F)(F)F"}, {"compound_id": 3451708, "pref_name": "3-CHLORO-4-(2-CHLORO-QUINOLINE-3-YL)-1-P-TOLYL-AZETIDIN-2-ONE", "inchikey": "VWERXUGUJPKHKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14Cl2N2O/c1-11-6-8-13(9-7-11)23-17(16(20)19(23)24)14-10-12-4-2-3-5-15(12)22-18(14)21/h2-10,16-17H,1H3", "smiles": "Cc1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3236197, "pref_name": "N,N'-DIMETHYLIMIDAZOLIDINONE", "inchikey": "CYSGHNMQYZDMIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3", "smiles": "CN1CCN(C1=O)C"}, {"compound_id": 3225720, "pref_name": "(1A,2A,5A)-4,5-DIMETHYL-2-(2-METHYLPROPEN-1-YL)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "DBKJZSIBBKOBCN-JHJVBQTASA-N", "inchi": "InChI=1/C13H20O/c1-9(2)5-12-6-10(3)11(4)7-13(12)8-14/h5-6,8,11-13H,7H2,1-4H3", "smiles": "C[C@@H]1C[C@H](C=O)[C@H](C=C(C)C)C=C1C"}, {"compound_id": 3210303, "pref_name": "TRICLOSAN SULFATE", "inchikey": "ZPFYUMPBKRRSTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3O5S/c13-7-1-3-10(9(15)5-7)19-11-4-2-8(14)6-12(11)20-21(16,17)18/h1-6H,(H,16,17,18)", "smiles": "c1cc(c(cc1Cl)Cl)Oc1ccc(cc1OS(=O)(=O)O)Cl"}, {"compound_id": 3427191, "pref_name": "5-(3-METHOXY-4-(3-(4-PHENOXY-2-PROPYLPHENOXY)PROPOXY)PHENYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "BVMOBZXSLKAEMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29NO6S/c1-3-8-19-17-22(35-21-9-5-4-6-10-21)12-14-23(19)33-15-7-16-34-24-13-11-20(18-25(24)32-2)26-27(30)29-28(31)36-26/h4-6,9-14,17-18,26H,3,7-8,15-16H2,1-2H3,(H,29,30,31)", "smiles": "CCCc1cc(Oc2ccccc2)ccc1OCCCOc3ccc(cc3OC)C4SC(=O)NC4=O"}, {"compound_id": 3242509, "pref_name": "P-METHYLPHENETHYLAMINE", "inchikey": "VKJXAQYPOTYDLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3", "smiles": "Cc1ccc(CCN)cc1"}, {"compound_id": 3454734, "pref_name": "PROBENAZOL", "inchikey": "WHHIPMZEDGBUCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2", "smiles": "C=CCOC1=NS(=O)(=O)c2ccccc12"}, {"compound_id": 3441256, "pref_name": "2-(4-CHLORO-5-ETHOXY-2-FLUOROPHENYL)-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "SCSRDNFIBCSKPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClFNO2/c1-2-21-15-8-14(13(18)7-12(15)17)19-9-10-5-3-4-6-11(10)16(19)20/h7-8H,2-6,9H2,1H3", "smiles": "CCOc1cc(N2CC3=C(CCCC3)C2=O)c(F)cc1Cl"}, {"compound_id": 3226256, "pref_name": "4-(BENZOTHIAZOL-2-YLTHIO)-2,6-DIMETHYLMORPHOLINE", "inchikey": "DNPSGCQXSGVQSK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2OS2/c1-9-7-15(8-10(2)16-9)18-13-14-11-5-3-4-6-12(11)17-13/h3-6,9-10H,7-8H2,1-2H3", "smiles": "N1=C(SC=2C=CC=CC12)SN3CC(OC(C)C3)C"}, {"compound_id": 3216441, "pref_name": "2,3,5-TRIMETHYLHYDROQUINONE", "inchikey": "AUFZRCJENRSRLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3", "smiles": "Cc1cc(O)c(C)c(C)c1O"}, {"compound_id": 3207898, "pref_name": "2-PROPOXYETHANOL", "inchikey": "YEYKMVJDLWJFOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-2-4-7-5-3-6/h6H,2-5H2,1H3", "smiles": "CCCOCCO"}, {"compound_id": 3213186, "pref_name": "RORIDIN A", "inchikey": "NSFWWJIQIKBZMJ-AEQHYAILSA-N", "inchi": "InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6-/t18-,19-,20-,21-,22-,23-,25+,27-,28-,29?/m1/s1", "smiles": "C[C@@H]1CCO[C@H](/C=C/C=CC(=O)O[C@@H]2C[C@@H]3C4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4)[C@@H](C)O"}, {"compound_id": 3262266, "pref_name": "N6-BENZYLOXYCARBONYL-L-LYSINE", "inchikey": "CKGCFBNYQJDIGS-LBPRGKRZSA-N", "inchi": "InChI=1/C14H20N2O4/c15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18)", "smiles": "O=C(OCC=1C=CC=CC1)NCCCCC(N)C(=O)O"}, {"compound_id": 3220554, "pref_name": "2-CHLOROVERATRALDEHYDE", "inchikey": "SAWHDJTZESXNMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-5H,1-2H3", "smiles": "COc1ccc(C=O)c(Cl)c1OC"}, {"compound_id": 3438281, "pref_name": "9-METHYLPYRIMIDO[4,5-B]QUINOLIN-2,4(1H,3H)-DIONE", "inchikey": "RUUIYZGSCPLPSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O2/c1-6-3-2-4-7-5-8-10(13-9(6)7)14-12(17)15-11(8)16/h2-5H,1H3,(H2,13,14,15,16,17)", "smiles": "Cc1cccc2cc3C(=O)NC(=O)Nc3nc12"}, {"compound_id": 3246983, "pref_name": "5-(BENZOYLAMINO)-4-HYDROXY-3-[[2-[4-(TERT-PENTYL)PHENOXY]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "RQAWHRHMPIPFDC-UHFFFAOYSA-N", "inchi": "InChI=1/C34H31N3O9S2/c1-4-34(2,3)23-14-16-24(17-15-23)46-28-13-9-8-12-26(28)36-37-31-29(48(43,44)45)19-22-18-25(47(40,41)42)20-27(30(22)32(31)38)35-33(39)21-10-6-5-7-11-21/h5-20,38H,4H2,1-3H3,(H,35,39)(H,40,41,42)(H,43,44,45)", "smiles": "O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC=CC3OC4=CC=C(C=C4)C(C)(C)CC)C(O)=C21)S(=O)(=O)O)S(=O)(=O)O)C=5C=CC=CC5"}, {"compound_id": 3211488, "pref_name": "1-(3-TERT-BUTYL-5-IODO-4-METHOXYPHENYL)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "RFAABRLZVLYULW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17IN2O3/c1-15(2,3)10-7-9(8-11(16)13(10)21-4)18-6-5-12(19)17-14(18)20/h5-8H,1-4H3,(H,17,19,20)", "smiles": "COc1c(I)cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O"}, {"compound_id": 3199393, "pref_name": "1(4H)-NAPHTHALENONE, 4-[[4-(DIMETHYLAMINO)PHENYL]IMINO]-", "inchikey": "VRZJGENLTNRAIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O/c1-20(2)14-9-7-13(8-10-14)19-17-11-12-18(21)16-6-4-3-5-15(16)17/h3-12H,1-2H3/b19-17+", "smiles": "CN(C)c1ccc(cc1)N=C1C=CC(=O)c2c1cccc2"}, {"compound_id": 3213776, "pref_name": "3,3',5,5'-TETRACHLORO-1,1'-BIPHENYL-2,2'-DIOL", "inchikey": "NXBKBCZEXWIAML-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4O2/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4,17-18H", "smiles": "Oc1c(cc(Cl)cc1Cl)c1cc(Cl)cc(Cl)c1O"}, {"compound_id": 3200687, "pref_name": "(Z)-6-HENEICOSEN-11-ONE", "inchikey": "YLNMHCDVFVPONQ-QBFSEMIESA-N", "inchi": "InChI=1S/C21H40O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-20H2,1-2H3/b13-11-", "smiles": "CCCCCCCCCCC(=O)CCCC=C/CCCCC"}, {"compound_id": 3194051, "pref_name": "3-PYRIDINECARBOXYLIC ACID, 2-PHENOXY-", "inchikey": "CQGAXJGXGLVFGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO3/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)", "smiles": "[O-]C(=O)c1cccnc1Oc1ccccc1"}, {"compound_id": 3205457, "pref_name": "GLYCERYL LACTOOLEATE", "inchikey": "KOLAFJFESDNVMY-KHPPLWFESA-N", "inchi": "InChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OC(CO)COC(C)C(O)=O"}, {"compound_id": 2321103, "pref_name": "PIPERONYL BUTOXIDE", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3", "smiles": "CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2"}, {"compound_id": 3251000, "pref_name": "DIBROMODIBENZO[B,DEF]CHRYSENE-7,14-DIONE", "inchikey": "VAAJRTXBNUYYAG-UHFFFAOYSA-N", "inchi": "InChI=1/C24H10Br2O2/c25-18-10-9-14-13-6-7-16-19-12(11-3-1-2-4-15(11)23(16)27)5-8-17(20(13)19)24(28)21(14)22(18)26/h1-10H", "smiles": "O=C1C=2C=CC=CC2C=3C=CC=4C(=O)C=5C(Br)=C(Br)C=CC5C6=CC=C1C3C46"}, {"compound_id": 3214930, "pref_name": "1,1-DICHLORO-2-FLUOROETHANE", "inchikey": "RGZHHTKDHXSAQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl2F/c3-2(4)1-5/h2H,1H2", "smiles": "FCC(Cl)Cl"}, {"compound_id": 3210430, "pref_name": "METHYLENE[BIS(HYDROXYMETHOXYPHENYLENE)]BIS(PHENYL) KETONE", "inchikey": "SEOHBRVZEKNHMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24O6/c30-18-34-26-15-7-13-22(28(32)20-9-3-1-4-10-20)24(26)17-25-23(14-8-16-27(25)35-19-31)29(33)21-11-5-2-6-12-21/h1-16,30-31H,17-19H2", "smiles": "OCOc1cccc(C(=O)c2ccccc2)c1Cc3c(OCO)cccc3C(=O)c4ccccc4"}, {"compound_id": 3446453, "pref_name": "7-METHOXY-4-PHENYL-2-(2-(PIPERAZIN-1-YL)ETHYL)-1,8-NAPHTHYRIDINE", "inchikey": "VOJFTQBUBVXOFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O/c1-26-20-8-7-18-19(16-5-3-2-4-6-16)15-17(23-21(18)24-20)9-12-25-13-10-22-11-14-25/h2-8,15,22H,9-14H2,1H3", "smiles": "COc1ccc2c(cc(CCN3CCNCC3)nc2n1)c4ccccc4"}, {"compound_id": 3241550, "pref_name": "NARINGENINCHALCONE", "inchikey": "YQHMWTPYORBCMF-ZZXKWVIFSA-N", "inchi": "InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+", "smiles": "C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O"}, {"compound_id": 3217500, "pref_name": "TRANS-4-(4-HEPTYLCYCLOHEXYL)BENZONITRILE", "inchikey": "NSGMZTNTQKRAFA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H29N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h10-11,14-15,17,19H,2-9,12-13H2,1H3", "smiles": "N#CC1=CC=C(C=C1)C2CCC(CCCCCCC)CC2"}, {"compound_id": 3251705, "pref_name": "CYCLOHEXANEPROPANOL, 2,2,6-TRIMETHYL-.ALPHA.-PROPYL-", "inchikey": "BVDMQAQCEBGIJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h12-14,16H,5-11H2,1-4H3", "smiles": "CCCC(O)CCC1C(C)CCCC1(C)C"}, {"compound_id": 3427508, "pref_name": "1-BENZYL-3-[4-(1H-IMIDAZOL-4-YL)-BUTYL]-THIOUREA ", "inchikey": "JXZWOXSMGANMAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N4S/c20-15(18-10-13-6-2-1-3-7-13)17-9-5-4-8-14-11-16-12-19-14/h1-3,6-7,11-12H,4-5,8-10H2,(H,16,19)(H2,17,18,20)", "smiles": "S=C(NCCCCc1c[nH]cn1)NCc2ccccc2"}, {"compound_id": 3213465, "pref_name": "CRYPTATING AGENT 221", "inchikey": "HDLXPNDSLDLJHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32N2O5/c1-7-19-8-2-18-5-11-22-15-13-20-9-3-17(1)4-10-21-14-16-23-12-6-18/h1-16H2", "smiles": "C1COCCN2CCOCCOCCN(CCO1)CCOCC2"}, {"compound_id": 3197688, "pref_name": "2-PIPERIDONE", "inchikey": "XUWHAWMETYGRKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)", "smiles": "C1CCNC(=O)C1"}, {"compound_id": 3200721, "pref_name": "RANITIDINE TP 22", "inchikey": "QJKUEWLPXVMTDR-BJMVGYQFSA-N", "inchi": "InChI=1S/C10H13N3O4S/c11-10(5-13(15)16)12-3-4-18-7-9-2-1-8(6-14)17-9/h1-2,5-6,12H,3-4,7,11H2/b10-5+", "smiles": "NC(NCCSCc1ccc(C=O)o1)=C/[N+]([O-])=O"}, {"compound_id": 3426961, "pref_name": "5-[((E)-6,6-DIMETHYL-HEPT-2-EN-4-YNYL)-METHYL-AMINO]-3,4-DIHYDRO-1H-QUINOLIN-2-ONE ", "inchikey": "VSNGZUTZRHENIM-FNORWQNLSA-N", "inchi": "InChI=1S/C19H24N2O/c1-19(2,3)13-6-5-7-14-21(4)17-10-8-9-16-15(17)11-12-18(22)20-16/h5,7-10H,11-12,14H2,1-4H3,(H,20,22)/b7-5+", "smiles": "CN(C\\C=C\\C#CC(C)(C)C)c1cccc2NC(=O)CCc12"}, {"compound_id": 3257510, "pref_name": "(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-(3-HYDROXYPROP-1-YNYL)-10,14-DIMETHYLHEXACYCLO[9.8.0.02,4.05,10.014,19.016,18]NONADECANE-5,7,15-TRIOL", "inchikey": "AEKIUMMMGNCKSL-FQKVVJEISA-N", "inchi": "InChI=1S/C24H34O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,4-5,7-12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24+/m0/s1", "smiles": "CC12CCC3C(C4CC4C4(O)CC(O)CCC34C)C1C1CC1C2(O)C#CCO"}, {"compound_id": 3225474, "pref_name": "D-GLUCITOL, 4-O-\u00df-D-GALACTOPYRANOSYL-, DODECANOATE", "inchikey": "ULOSQDCYHDNKKQ-LAGWMBQBSA-N", "inchi": "InChI=1/C24H46O12/c1-2-3-4-5-6-7-8-9-10-11-18(29)34-14-16(28)19(30)23(15(27)12-25)36-24-22(33)21(32)20(31)17(13-26)35-24/h15-17,19-28,30-33H,2-14H2,1H3", "smiles": "O=C(OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO)CCCCCCCCCCC"}, {"compound_id": 2321145, "pref_name": "PYRIDOXAL", "inchikey": "RADKZDMFGJYCBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3", "smiles": "Cc1ncc(CO)c(C=O)c1O"}, {"compound_id": 2127688, "pref_name": "PANTHENOL", "inchikey": "SNPLKNRPJHDVJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)", "smiles": "CC(C)(CO)C(O)C(=O)NCCCO"}, {"compound_id": 3248715, "pref_name": "ISOAZITINE", "inchikey": "JBCDJAULWLARPB-YQXKYMSPSA-N", "inchi": "InChI=1S/C20H29NO/c1-13-14-4-8-19(17(13)22)9-5-15-18(2)6-3-7-20(15,12-21-11-18)16(19)10-14/h11,14-17,22H,1,3-10,12H2,2H3/t14-,15+,16+,17+,18-,19-,20-/m0/s1", "smiles": "C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)CN=C2"}, {"compound_id": 3217700, "pref_name": "IMIDAZO[4,5-D]IMIDAZOLE-2,5(1H,3H)-DIONE, 1,3,4,6-TETRAACETYLTETRAHYDRO-", "inchikey": "KIHGYZTVBURVBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O6/c1-5(17)13-9-10(15(7(3)19)11(13)21)16(8(4)20)12(22)14(9)6(2)18/h9-10H,1-4H3/t9-,10-", "smiles": "CC(=O)N1C2C(N(C(=O)C)C1=O)N(C(=O)C)C(=O)N2C(=O)C"}, {"compound_id": 3447264, "pref_name": "(6AS,7S,8R,10'S)-7,8-DIMETHYL-7-(2-(5-OXOTETRAHYDROFURAN-3-YL)ETHYL)-6,6A,7,8,9,10-HEXAHYDRO-1H-NAPHTHO[1-C]FURAN-3(5H)-ONE", "inchikey": "TUFKWTIZKAZNKT-ZLGLZZLYSA-N", "inchi": "InChI=1S/C20H28O4/c1-13-6-9-20-12-24-18(22)15(20)4-3-5-16(20)19(13,2)8-7-14-10-17(21)23-11-14/h4,13-14,16H,3,5-12H2,1-2H3/t13-,14?,16+,19+,20-/m1/s1", "smiles": "C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@H]3[C@@]1(C)CCC4COC(=O)C4"}, {"compound_id": 3453298, "pref_name": "2-(2,5-DIFLUOROPHENYL)-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "LQDIHXPTNSRCSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14F2N2S2/c1-17(2)10-6-18-13(8-16,19-7-10)11-5-9(14)3-4-12(11)15/h3-5,10H,6-7H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2cc(F)ccc2F"}, {"compound_id": 3246604, "pref_name": "BENFURACARB", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O5S/c1-7-25-16(23)10-11-22(14(2)3)28-21(6)19(24)27-18-17-15(9-8-12-26-17)13-20(18,4)5/h8-9,12,14H,7,10-11,13H2,1-6H3", "smiles": "CCOC(=O)CCN(SN(C)C(=O)OC1=C2OC=CC=C2CC1(C)C)C(C)C"}, {"compound_id": 3234337, "pref_name": "1-ISOPROPYL-N,N-DIMETHYLCYCLOHEXANECARBOXAMIDE", "inchikey": "JXBUDYOESYSPGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO/c1-10(2)12(11(14)13(3)4)8-6-5-7-9-12/h10H,5-9H2,1-4H3", "smiles": "CC(C)C1(CCCCC1)C(=O)N(C)C"}, {"compound_id": 3446330, "pref_name": "N-(5-OXO-3-PHENYL-1,3-THIAZINAN-2-YLIDENE)-4-(3-(THIOPHEN-2-YL)-3A,4-DIHYDROINDENO[1,2-C]PYRAZOL-2(3H)-YL)BENZENESULFONAMIDE", "inchikey": "UOSBZFAOACWLQM-GCUVURNUSA-N", "inchi": "InChI=1S/C30H24N4O3S3/c35-23-18-33(21-8-2-1-3-9-21)30(39-19-23)32-40(36,37)24-14-12-22(13-15-24)34-29(27-11-6-16-38-27)26-17-20-7-4-5-10-25(20)28(26)31-34/h1-16,26,29H,17-19H2/b32-30-", "smiles": "O=C1CS\\C(=N/S(=O)(=O)c2ccc(cc2)N3N=C4C(Cc5ccccc45)C3c6cccs6)\\N(C1)c7ccccc7"}, {"compound_id": 3429321, "pref_name": "(E)-3-(4-CHLOROPHENYLIMINO)INDOLIN-2-ONE ", "inchikey": "CPOOLXVTWFEFNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClN2O/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)17-14(13)18/h1-8H,(H,16,17,18)", "smiles": "Clc1ccc(cc1)\\N=C/2\\C(=O)Nc3ccccc23"}, {"compound_id": 3233571, "pref_name": "PHENOL, 2-(1,1-DIMETHYLETHYL)-5-ETHYL-", "inchikey": "NIKKCIWANYCKDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-5-9-6-7-10(11(13)8-9)12(2,3)4/h6-8,13H,5H2,1-4H3", "smiles": "CCc1cc(O)c(cc1)C(C)(C)C"}, {"compound_id": 3232941, "pref_name": "2,3-DIBROMOTHIOPHENE", "inchikey": "ATRJNSFQBYKFSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Br2S/c5-3-1-2-7-4(3)6/h1-2H", "smiles": "Brc1c(Br)ccs1"}, {"compound_id": 3212389, "pref_name": "1,3-BUTANEDIOL, 3-METHYL-", "inchikey": "XPFCZYUVICHKDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3", "smiles": "CC(C)(O)CCO"}, {"compound_id": 3229753, "pref_name": "CETYL RICINOLEATE", "inchikey": "XAMHKORMKJIEFW-AYTKPMRMSA-N", "inchi": "InChI=1S/C34H66O3/c1-3-5-7-9-10-11-12-13-14-15-18-21-24-28-32-37-34(36)31-27-23-20-17-16-19-22-26-30-33(35)29-25-8-6-4-2/h22,26,33,35H,3-21,23-25,27-32H2,1-2H3/b26-22-/t33-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=C/C[C@H](O)CCCCCC"}, {"compound_id": 3442863, "pref_name": "3-(BENZYLOXY)-4-((3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)METHYLENEAMINO)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "IFGAAPNKCKQUKP-SSDVNMTOSA-N", "inchi": "InChI=1S/C19H15FN6OS/c20-16-8-6-14(7-9-16)17-15(10-21-23-17)11-22-26-18(24-25-19(26)28)27-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,21,23)(H,25,28)/b22-11+", "smiles": "Fc1ccc(cc1)c2n[nH]cc2\\C=N\\N3C(=S)NN=C3OCc4ccccc4"}, {"compound_id": 3217031, "pref_name": "HEXYL BENZOATE", "inchikey": "UUGLJVMIFJNVFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3", "smiles": "CCCCCCOC(=O)c1ccccc1"}, {"compound_id": 3195009, "pref_name": "STEFFIMYCIN", "inchikey": "HWMJTJZEJBSVCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30O13/c1-9-18(30)22(34)24(38-4)27(40-9)41-23-17-13(25(35)28(2,36)26(23)39-5)8-12-16(21(17)33)20(32)15-11(19(12)31)6-10(37-3)7-14(15)29/h6-9,18,22-24,26-27,29-30,33-34,36H,1-5H3", "smiles": "COC1C(O)C(O)C(C)OC1OC2C(OC)C(C)(O)C(=O)c3cc4C(=O)c5cc(OC)cc(O)c5C(=O)c4c(O)c23"}, {"compound_id": 2128663, "pref_name": "VICRIVIROC", "inchikey": "CNPVJJQCETWNEU-CYFREDJKSA-N", "inchi": "InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1", "smiles": "COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C"}, {"compound_id": 3237312, "pref_name": "CAMPESTANOL", "inchikey": "ARYTXMNEANMLMU-ATEDBJNTSA-N", "inchi": "InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1", "smiles": "CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3216180, "pref_name": "N-[2-[(2-CHLORO-6-CYANO-4-NITROPHENYL)AZO]-5-(DIPENTYLAMINO)PHENYL]ACETAMIDE", "inchikey": "AHZLBMBTQAAODC-UHFFFAOYSA-N", "inchi": "InChI=1/C25H31ClN6O3/c1-4-6-8-12-31(13-9-7-5-2)20-10-11-23(24(16-20)28-18(3)33)29-30-25-19(17-27)14-21(32(34)35)15-22(25)26/h10-11,14-16H,4-9,12-13H2,1-3H3,(H,28,33)", "smiles": "N#CC1=CC(=CC(Cl)=C1N=NC2=CC=C(C=C2NC(=O)C)N(CCCCC)CCCCC)[N+](=O)[O-]"}, {"compound_id": 3214380, "pref_name": "5-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-2,5-DIMETHOXYPHENYL]AZO]-N,N-DIETHYL-4-PHENYL-2-THIAZOL-2-AMINE", "inchikey": "SKVOGRRSRURXIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25Cl2N7O4S/c1-5-35(6-2)27-30-24(16-10-8-7-9-11-16)26(41-27)34-32-21-15-22(39-3)20(14-23(21)40-4)31-33-25-18(28)12-17(36(37)38)13-19(25)29/h7-15H,5-6H2,1-4H3", "smiles": "CCN(CC)c1sc(N=Nc2cc(OC)c(cc2OC)N=Nc3c(Cl)cc(cc3Cl)[N+]([O-])=O)c(n1)c4ccccc4"}, {"compound_id": 3438286, "pref_name": "2,3-DIHYDRO-2-THIOXOPYRIMIDO[4,5-B]QUINOLIN-4(1H)-ONE", "inchikey": "SQSDYCCKAFRNLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7N3OS/c15-10-7-5-6-3-1-2-4-8(6)12-9(7)13-11(16)14-10/h1-5H,(H2,12,13,14,15,16)", "smiles": "O=C1NC(=S)Nc2nc3ccccc3cc12"}, {"compound_id": 3208251, "pref_name": "ENDO-BICYCLO[2.2.2]OCT-5-ENE-2,3-DICARBOXYLIC ANHYDRIDE", "inchikey": "YIHKILSPWGDWPR-KVFPUHGPSA-N", "inchi": "InChI=1/C10H10O3/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h1-2,5-8H,3-4H2", "smiles": "O=C1OC(=O)C2C3C=CC(CC3)C12"}, {"compound_id": 3199677, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 1 EO", "inchikey": "JUIVFMOIMLGWRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O3/c1-3-4-5-6-7-8-9-10-11-12-14-19-15-13-16(17)18-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCOCCC(OC)=O"}, {"compound_id": 2319939, "pref_name": "AFEGOSTAT", "inchikey": "QPYJXFZUIJOGNX-HSUXUTPPSA-N", "inchi": "InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1", "smiles": "OC[C@H]1CNC[C@@H](O)[C@@H]1O"}, {"compound_id": 3252281, "pref_name": "SODIUM 2-HYDROXYDODECANE-1-SULPHONATE", "inchikey": "YRYGQUYZXADJLY-UHFFFAOYSA-M", "inchi": "InChI=1/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-12(13)11-17(14,15)16;/h12-13H,2-11H2,1H3,(H,14,15,16);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CC(O)CCCCCCCCCC"}, {"compound_id": 3244090, "pref_name": "N5-ACETYLPALUSTRINE", "inchikey": "UZWUTVIUCRMZKJ-SQNIBIBYSA-N", "inchi": "InChI=1S/C19H33N3O3/c1-3-18(24)17-9-6-8-16-14-19(25)20-10-4-5-11-21(15(2)23)12-7-13-22(16)17/h6,8,16-18,24H,3-5,7,9-14H2,1-2H3,(H,20,25)/t16-,17+,18+/m1/s1", "smiles": "O[C@H]([C@H]1N2[C@H](C=CC1)CC(=O)NCCCCN(CCC2)C(=O)C)CC"}, {"compound_id": 3210228, "pref_name": "PYRIDABEN", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3", "smiles": "CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl"}, {"compound_id": 3457127, "pref_name": "4-CHLORO-3-ETHYL-N-(4-(4-(ETHYLTHIO)PHENOXY)BENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "RQXDHWZRZPWBHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3O2S/c1-4-19-20(23)21(26(3)25-19)22(27)24-14-15-6-8-16(9-7-15)28-17-10-12-18(13-11-17)29-5-2/h6-13H,4-5,14H2,1-3H3,(H,24,27)", "smiles": "CCSc1ccc(Oc2ccc(CNC(=O)c3c(Cl)c(CC)nn3C)cc2)cc1"}, {"compound_id": 3245650, "pref_name": "3-PHENOXYBENZALDEHYDE", "inchikey": "MRLGCTNJRREZHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-10H", "smiles": "O=Cc1cccc(Oc2ccccc2)c1"}, {"compound_id": 3455424, "pref_name": "6-METHOXY-2-PENTYL-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "UJTKLLFZRGSDCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29NO3/c1-3-4-6-9-15-17(19)14(12-16(20-2)21-15)13-18-10-7-5-8-11-18/h12,15-16H,3-11,13H2,1-2H3", "smiles": "CCCCCC1OC(OC)C=C(CN2CCCCC2)C1=O"}, {"compound_id": 3230778, "pref_name": "PHOSPHONOTHIOIC DICHLORIDE, METHYL-", "inchikey": "TUNCWCIKOHOGJX-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3Cl2PS/c1-4(2,3)5/h1H3", "smiles": "CP(=S)(Cl)Cl"}, {"compound_id": 3440819, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(2-FLUORO-3-(TRIFLUOROMETHYL)PHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "ZEDQIBZAIZPWHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13ClF5N3S/c1-10-9-15(11-5-3-6-12(17(11)24)21(25,26)27)31-18(10)20-28-19(29-30(20)2)16-13(22)7-4-8-14(16)23/h3-9H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4cccc(c4F)C(F)(F)F"}, {"compound_id": 2126020, "pref_name": "BMS-394136", "inchikey": "LADJRPDOKVCQCG-NZQKXSOJSA-N", "inchi": "InChI=1S/C24H21Cl2FN4O/c1-14-22(24(32)30-12-2-3-20(30)15-4-7-17(27)8-5-15)23(31-21(29-14)10-11-28-31)16-6-9-18(25)19(26)13-16/h4-11,13,20,23,29H,2-3,12H2,1H3/t20-,23+/m0/s1", "smiles": "CC1=C(C(=O)N2CCC[C@H]2c2ccc(F)cc2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1"}, {"compound_id": 3239111, "pref_name": "POLDINE METILSULFATE", "inchikey": "CQRKVVAGMJJJSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1", "smiles": "CO[S]([O-])(=O)=O.C[N+]1(C)CCCC1COC(=O)C(O)(c2ccccc2)c3ccccc3"}, {"compound_id": 3232951, "pref_name": "TIMEFURONE", "inchikey": "SWKFRGASPZPNBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O5S/c1-17-12-9-4-5-19-13(9)15(18-2)14-11(12)10(16)6-8(20-14)7-21-3/h4-6H,7H2,1-3H3", "smiles": "COc1c2occc2c(OC)c3C(=O)C=C(CSC)Oc13"}, {"compound_id": 3214946, "pref_name": "GLYCINEXYLIDIDE", "inchikey": "IXYVBZOSGGJWCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)", "smiles": "Cc1cccc(C)c1N=C(CN)O"}, {"compound_id": 3236000, "pref_name": "BENZOIC ACID, 2-(2,4,5,7-TETRABROMO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-", "inchikey": "AZXGXVQWEUFULR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)", "smiles": "OC(=O)c1ccccc1-c1c2cc(Br)c(O)c(Br)c2oc2c(Br)c(=O)c(Br)cc12"}, {"compound_id": 3223230, "pref_name": "1-(4-AMINO-2-SULPHOPHENYL)-4,5-DIHYDRO-5-OXO-4-[(2-SULPHOPHENYL)AZO]-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "YXPDUETWSLXPAL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N5O9S2/c17-8-5-6-10(12(7-8)32(28,29)30)21-15(22)13(14(20-21)16(23)24)19-18-9-3-1-2-4-11(9)31(25,26)27/h1-7,13H,17H2,(H,23,24)(H,25,26,27)(H,28,29,30)", "smiles": "O=C(O)C1=NN(C(=O)C1N=NC=2C=CC=CC2S(=O)(=O)O)C3=CC=C(N)C=C3S(=O)(=O)O"}, {"compound_id": 3220876, "pref_name": "ETHYL (S)-ALPHA-((4-(BIS(2-CHLOROETHYL)AMINO)PHENYL)METHYL)-1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOLE-2-ACETATE MONOHYDROCHLORIDE", "inchikey": "ZDMKHZBXBXPVCC-BDQAORGHSA-N", "inchi": "InChI=1S/C23H24Cl2N2O4/c1-2-31-23(30)20(27-21(28)18-5-3-4-6-19(18)22(27)29)15-16-7-9-17(10-8-16)26(13-11-24)14-12-25/h3-10,20H,2,11-15H2,1H3/t20-/m0/s1", "smiles": "Cl.CCOC(=O)[C@H](CC1=CC=C(C=C1)N(CCCl)CCCl)N1C(=O)C2=CC=CC=C2C1=O"}, {"compound_id": 3220741, "pref_name": "4'-BROMO-2'-NITROACETANILIDE", "inchikey": "GUBNCRISSRANNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrN2O3/c1-5(12)10-7-3-2-6(9)4-8(7)11(13)14/h2-4H,1H3,(H,10,12)", "smiles": "CC(=O)Nc1c(cc(Br)cc1)[N+](=O)[O-]"}, {"compound_id": 3215725, "pref_name": "AZAPROPAZONE", "inchikey": "MPHPHYZQRGLTBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3", "smiles": "CCCC1C(=O)N2N(C1=O)c1cc(C)ccc1N=C2N(C)C"}, {"compound_id": 3448582, "pref_name": "6-METHYL-2-OXO-2H-PYRAN-4-YL 3-(2-METHYLPHENYL)PROPENOATE", "inchikey": "VNGXMYQECVZBIV-BQYQJAHWSA-N", "inchi": "InChI=1S/C16H14O4/c1-11-5-3-4-6-13(11)7-8-15(17)20-14-9-12(2)19-16(18)10-14/h3-10H,1-2H3/b8-7+", "smiles": "CC1=CC(=CC(=O)O1)OC(=O)\\C=C\\c2ccccc2C"}, {"compound_id": 3197776, "pref_name": "FENSULFOTHION-OXON", "inchikey": "GNTVZNNILZKEIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17O5PS/c1-4-14-17(12,15-5-2)16-10-6-8-11(9-7-10)18(3)13/h6-9H,4-5H2,1-3H3", "smiles": "CCOP(=O)(OCC)Oc1ccc(cc1)S(C)=O"}, {"compound_id": 3223904, "pref_name": "1-(3,4-DICHLOROPHENYL)-2-THIOUREA", "inchikey": "CCNCITSJXCSXJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2N2S/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)", "smiles": "NC(=S)Nc1cc(Cl)c(Cl)cc1"}, {"compound_id": 2124457, "pref_name": "LEVALBUTEROL HYDROCHLORIDE", "inchikey": "OWNWYCOLFIFTLK-YDALLXLXSA-N", "inchi": "InChI=1S/C13H21NO3.ClH/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;/h4-6,12,14-17H,7-8H2,1-3H3;1H/t12-;/m0./s1", "smiles": "CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.Cl"}, {"compound_id": 3223822, "pref_name": "TRI C17 ESTERQUATS", "inchikey": "AYIFGSSZLSJVRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C59H116NO7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-57(62)65-54-50-60(49-53-61,51-55-66-58(63)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)52-56-67-59(64)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h61H,4-56H2,1-3H3/q+1", "smiles": "OCC[N+](CCOC(CCCCCCCCCCCCCCCC)=O)(CCOC(CCCCCCCCCCCCCCCC)=O)CCOC(CCCCCCCCCCCCCCCC)=O"}, {"compound_id": 3198429, "pref_name": "5H-BENZO[A]PHENOXAZIN-5-ONE, 9-(DIETHYLAMINO)-", "inchikey": "VOFUROIFQGPCGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-12H,3-4H2,1-2H3", "smiles": "CCN(CC)c1ccc2nc3c(oc2c1)cc(=O)c1c3cccc1"}, {"compound_id": 3202172, "pref_name": "AMISULPRIDE-MET 46 -721", "inchikey": "JHAUJIIDYNMWGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H43N3O16S/c1-4-32-8-6-7-12(32)11-30-25(38)13-9-16(49(43,44)5-2)14(10-15(13)45-3)31-26-22(19(35)20(36)23(46-26)27(39)40)47-29-21(37)17(33)18(34)24(48-29)28(41)42/h9-10,12,17-24,26,29,31,33-37H,4-8,11H2,1-3H3,(H,30,38)(H,39,40)(H,41,42)", "smiles": "S(=O)(c1c(NC3OC(C(O)=O)C(O)C(C3OC4OC(C(O)=O)C(O)C(O)C4O)O)cc(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3454003, "pref_name": "4-(4-CHLOROBENZYLOXY)BENZIMIDAMIDE HYDROCHLORIDE", "inchikey": "SVIKUZANURVCGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O.ClH/c15-12-5-1-10(2-6-12)9-18-13-7-3-11(4-8-13)14(16)17;/h1-8H,9H2,(H3,16,17);1H", "smiles": "Cl.NC(=N)c1ccc(OCc2ccc(Cl)cc2)cc1"}, {"compound_id": 3231538, "pref_name": "CASRN ONLY 51655-67-5", "inchikey": "XGXGKWMBNLXJOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36/c1-4-6-8-10-11-12-13-15-17-18(3)16-14-9-7-5-2/h3-17H2,1-2H3", "smiles": "CCCCCCCCCCC(=C)CCCCCC"}, {"compound_id": 3219838, "pref_name": "4-TERT-BUTYLCYCLOHEXYL METHACRYLATE", "inchikey": "PILKNUBLAZTESB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O2/c1-10(2)13(15)16-12-8-6-11(7-9-12)14(3,4)5/h11-12H,1,6-9H2,2-5H3/t11-,12+", "smiles": "CC(=C)C(=O)OC1CCC(CC1)C(C)(C)C"}, {"compound_id": 2125736, "pref_name": "ALFUZOSIN", "inchikey": "WNMJYKCGWZFFKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)", "smiles": "COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC"}, {"compound_id": 3225223, "pref_name": "HEPTANE, 4-BROMO-", "inchikey": "BNUTXEKPXPZAIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Br/c1-3-5-7(8)6-4-2/h7H,3-6H2,1-2H3", "smiles": "CCCC(Br)CCC"}, {"compound_id": 3205335, "pref_name": "(2S,3S,4S,5R)-6-[4-[(E)-2-(3,5-DIMETHOXYPHENYL)ETHENYL]PHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "QMAWHLGOYBNGRJ-GWOGNAIMSA-N", "inchi": "InChI=1S/C22H24O9/c1-28-15-9-13(10-16(11-15)29-2)4-3-12-5-7-14(8-6-12)30-22-19(25)17(23)18(24)20(31-22)21(26)27/h3-11,17-20,22-25H,1-2H3,(H,26,27)/b4-3+/t17-,18-,19+,20-,22?/m0/s1", "smiles": "COc1cc(/C=C/c2ccc(cc2)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)cc(c1)OC"}, {"compound_id": 3445005, "pref_name": "N-(2-MERCAPTOETHYL)-1-((S)-2-(6-METHOXYNAPHTHALEN-2-YL)-2-METHYL-3-OXOPROPYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "XDSZJDJRPZXHFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O3S/c1-22(15-25,14-24-10-3-4-20(24)21(26)23-9-11-28)18-7-5-17-13-19(27-2)8-6-16(17)12-18/h5-8,12-13,15,20,28H,3-4,9-11,14H2,1-2H3,(H,23,26)", "smiles": "COc1ccc2cc(ccc2c1)[C@@](C)(CN3CCCC3C(=O)NCCS)C=O"}, {"compound_id": 3441111, "pref_name": "ISOURON", "inchikey": "ISORSPZEVHZPDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3O2/c1-6(2)7-5-8(11-14-7)10-9(13)12(3)4/h5-6H,1-4H3,(H,10,11,13)", "smiles": "CC(C)c1onc(NC(=O)N(C)C)c1"}, {"compound_id": 3244690, "pref_name": "8-HYDROXYQUINOLINE-4-CARBOXYLIC ACID", "inchikey": "KPTUKANGPPVLMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO3/c12-8-3-1-2-6-7(10(13)14)4-5-11-9(6)8/h1-5,12H,(H,13,14)", "smiles": "OC(=O)c1c2cccc(O)c2ncc1"}, {"compound_id": 3241041, "pref_name": "PHENOL, 2-(METHYLTHIO)-", "inchikey": "SOOARYARZPXNAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3", "smiles": "CSc1c(O)cccc1"}, {"compound_id": 3198518, "pref_name": "THREO-(\u00b1)-3-AMINO-2-PHENYLBUTAN-2-OL", "inchikey": "XWXGOKGZVMEGGA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO/c1-8(11)10(2,12)9-6-4-3-5-7-9/h3-8,12H,11H2,1-2H3", "smiles": "OC(C=1C=CC=CC1)(C)C(N)C"}, {"compound_id": 3212489, "pref_name": "[(AMINOCYCLOHEXYL)METHYL]ANILINE", "inchikey": "YGGKCQDWJXVRPL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20N2/c14-12-7-3-2-6-11(12)10-13(15)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-10,14-15H2", "smiles": "NC=1C=CC=CC1CC2(N)CCCCC2"}, {"compound_id": 3208901, "pref_name": "4,4'-(4,5,6,7-TETRABROMO-3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS[2,6-DICHLOROPHENOL] S,S-DIOXIDE", "inchikey": "MJVQTNLSJHMBJI-UHFFFAOYSA-N", "inchi": "InChI=1/C19H6Br4Cl4O5S/c20-12-11-18(15(23)14(22)13(12)21)33(30,31)32-19(11,5-1-7(24)16(28)8(25)2-5)6-3-9(26)17(29)10(27)4-6/h1-4,28-29H", "smiles": "O=S1(=O)OC(C2=CC(Cl)=C(O)C(Cl)=C2)(C3=CC(Cl)=C(O)C(Cl)=C3)C=4C(Br)=C(Br)C(Br)=C(Br)C41"}, {"compound_id": 2320645, "pref_name": "FOLITIXORIN", "inchikey": "QYNUQALWYRSVHF-ABLWVSNPSA-N", "inchi": "InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1", "smiles": "Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21"}, {"compound_id": 3228683, "pref_name": "ACETAMIDE, N-[2-[(2-CHLORO-4-NITROPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]-", "inchikey": "ALRWCCVYBUUROI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN5O3/c1-4-23(5-2)13-6-9-17(18(11-13)20-12(3)25)22-21-16-8-7-14(24(26)27)10-15(16)19/h6-11H,4-5H2,1-3H3,(H,20,25)", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3261337, "pref_name": "2-NONENOIC ACID, ETHYL ESTER", "inchikey": "ZCSDUGXKKBIICL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h9-10H,3-8H2,1-2H3/b10-9+", "smiles": "CCCCCC/C=C/C(=O)OCC"}, {"compound_id": 3238448, "pref_name": "ALTERSOLANOL A", "inchikey": "VSMBLBOUQJNJIL-JJXSEGSLSA-N", "inchi": "InChI=1S/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15+,16-/m0/s1", "smiles": "C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O)O)O"}, {"compound_id": 3260653, "pref_name": "PHOXIM OXYGEN ANALOG", "inchikey": "LSUIQEGRPQBHDW-WYMLVPIESA-N", "inchi": "InChI=1S/C12H15N2O4P/c1-3-16-19(15,17-4-2)18-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+", "smiles": "CCO[P](=O)(OCC)ON=C(C#N)c1ccccc1"}, {"compound_id": 3228521, "pref_name": "1H,5H,11H-[1]BENZOPYRANO[6,7,8-IJ]QUINOLIZIN-11-ONE, 2,3,6,7-TETRAHYDRO-", "inchikey": "MZSOXGPKUOAXNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2/c17-13-6-5-11-9-10-3-1-7-16-8-2-4-12(14(10)16)15(11)18-13/h5-6,9H,1-4,7-8H2", "smiles": "O=c1oc2c(cc1)cc1CCCN3CCCc2c13"}, {"compound_id": 3203464, "pref_name": "6-HYDROXY-4-METHYL-2-BENZOPYRONE", "inchikey": "IRUHWRSITUYICV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3", "smiles": "Cc1cc(=O)oc2c1cc(O)cc2"}, {"compound_id": 3244860, "pref_name": "2,5-DIBUTOXYANILINE", "inchikey": "KGHVJZBVGOZVPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23NO2/c1-3-5-9-16-12-7-8-14(13(15)11-12)17-10-6-4-2/h7-8,11H,3-6,9-10,15H2,1-2H3", "smiles": "CCCCOc1cc(N)c(OCCCC)cc1"}, {"compound_id": 3431408, "pref_name": "4-(2-ETHOXYETHYL)-6-(4-FLUOROPHENYL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "LSGAVFJHQMPCRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27FN4O3/c1-2-30-14-11-28-22-20(8-7-19(27-22)17-3-5-18(24)6-4-17)26-21(23(28)29)25-15-16-9-12-31-13-10-16/h3-8,16H,2,9-15H2,1H3,(H,25,26)", "smiles": "CCOCCN1C(=O)C(=Nc2ccc(nc12)c3ccc(F)cc3)NCC4CCOCC4"}, {"compound_id": 3246310, "pref_name": "1,4-CYCLOHEXANEDIONE, 2,2,6-TRIMETHYL-", "inchikey": "HVHHZSFNAYSPSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3", "smiles": "O=C(CC(C)C1=O)CC1(C)C"}, {"compound_id": 3445030, "pref_name": "5-(((4-FLUOROBENZYL)(4-METHOXYPHENYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "WFPVQTQLTLBSOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FNO3/c1-26-20-10-8-19(9-11-20)24(14-16-3-6-18(23)7-4-16)15-17-5-12-22(27-2)21(25)13-17/h3-13,25H,14-15H2,1-2H3", "smiles": "COc1ccc(cc1)N(Cc2ccc(F)cc2)Cc3ccc(OC)c(O)c3"}, {"compound_id": 3225521, "pref_name": "ETHANOL, 2,2'-[(1-METHYLETHYLIDENE)BIS(4,1-PHENYLENEOXY)]BIS-", "inchikey": "UUAGPGQUHZVJBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O4/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21/h3-10,20-21H,11-14H2,1-2H3", "smiles": "CC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1"}, {"compound_id": 3219052, "pref_name": "DIISOOCTYL 3,3'-DITHIODIPROPIONATE", "inchikey": "LIZUJZXUWGTFLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O4S2/c1-19(2)11-7-5-9-15-25-21(23)13-17-27-28-18-14-22(24)26-16-10-6-8-12-20(3)4/h19-20H,5-18H2,1-4H3", "smiles": "CC(C)CCCCCOC(=O)CCSSCCC(=O)OCCCCCC(C)C"}, {"compound_id": 3241356, "pref_name": "(Z)-OCT-4-ENOIC ACID", "inchikey": "PFHBCQFBHMBAMC-PLNGDYQASA-N", "inchi": "InChI=1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h4-5H,2-3,6-7H2,1H3,(H,9,10)", "smiles": "O=C(O)CCC=CCCC"}, {"compound_id": 3239899, "pref_name": "1-(TERT-BUTYLAMINO)-3-[2-(6-CHLOROPYRIDAZIN-3-YL)PHENOXY]PROPAN-2-OL", "inchikey": "CCDYHFOTHNDEDP-UHFFFAOYSA-N", "inchi": "InChI=1/C17H22ClN3O2/c1-17(2,3)19-10-12(22)11-23-15-7-5-4-6-13(15)14-8-9-16(18)21-20-14/h4-9,12,19,22H,10-11H2,1-3H3", "smiles": "ClC=1N=NC(=CC1)C2=CC=CC=C2OCC(O)CNC(C)(C)C"}, {"compound_id": 3221299, "pref_name": "ETHYL 5-OXOCYCLOPENT-1-ENE-1-HEPTANOATE", "inchikey": "OXWBFQQAUHFTHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O3/c1-2-17-14(16)11-6-4-3-5-8-12-9-7-10-13(12)15/h9H,2-8,10-11H2,1H3", "smiles": "CCOC(=O)CCCCCCC1=CCCC1=O"}, {"compound_id": 3455954, "pref_name": "2-(3,5-DIISOPROPYL-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "VVRJRSUFTKWXQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4/c1-9(2)13-8-14(10(3)4)19(18-13)15-16-11(5)7-12(6)17-15/h7-10H,1-6H3", "smiles": "CC(C)c1cc(C(C)C)n(n1)c2nc(C)cc(C)n2"}, {"compound_id": 3256272, "pref_name": "ETHANOL, 2,2'-(PHENYLIMINO)BIS-, DIACETATE (ESTER)", "inchikey": "XQGHEXBVXWBMGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO4/c1-12(16)18-10-8-15(9-11-19-13(2)17)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1ccccc1"}, {"compound_id": 3239117, "pref_name": "METHYL CIS-4-ANILINO-4-CARBAMOYL-3-METHYLPIPERIDINE-1-CARBOXYLATE", "inchikey": "OUODHLPMXVJDFG-XHDPSFHLSA-N", "inchi": "InChI=1/C15H21N3O3/c1-11-10-18(14(20)21-2)9-8-15(11,13(16)19)17-12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3,(H2,16,19)", "smiles": "O=C(OC)N1CCC(NC=2C=CC=CC2)(C(=O)N)C(C)C1"}, {"compound_id": 3255420, "pref_name": "1-((PYRROLIDINE-1-CARBONYL)METHYL)PIPERAZINE", "inchikey": "KYBCXTTWIOZBNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N3O/c14-10(13-5-1-2-6-13)9-12-7-3-11-4-8-12/h11H,1-9H2", "smiles": "O=C(CN1CCNCC1)N1CCCC1"}, {"compound_id": 3438451, "pref_name": "(E)-3-(2-CHLORO-4-METHOXYPHENYL)-1-(4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "NIUGDINTRRBYOD-UXBLZVDNSA-N", "inchi": "InChI=1S/C17H15ClO3/c1-20-14-7-4-13(5-8-14)17(19)10-6-12-3-9-15(21-2)11-16(12)18/h3-11H,1-2H3/b10-6+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccc(OC)cc2Cl"}, {"compound_id": 3441226, "pref_name": "5-(2-CHLOROPHENYL)-6-THIOXO-6,7-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "LSTGHYWASJWJHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClN4OS/c12-7-3-1-2-4-8(7)16-10(17)6-5-13-15-9(6)14-11(16)18/h1-5H,(H2,13,14,15,18)", "smiles": "Clc1ccccc1N2C(=S)Nc3[nH]ncc3C2=O"}, {"compound_id": 3437267, "pref_name": "5-CHLORO-3-[3-CHLORO-2-(4-METHOXYPHENYL)-4-OXOAZETIDIN-1-YLIMINO]INDOLIN-2-ONE", "inchikey": "PFPRRXCQEZVGSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl2N3O3/c1-26-11-5-2-9(3-6-11)16-14(20)18(25)23(16)22-15-12-8-10(19)4-7-13(12)21-17(15)24/h2-8,14,16H,1H3,(H,21,22,24)", "smiles": "COc1ccc(cc1)C2C(Cl)C(=O)N2\\N=C\\3/C(=O)Nc4ccc(Cl)cc34"}, {"compound_id": 3205072, "pref_name": "5-(2-CHLOROETHYL)-4-METHYL-1,3-THIAZOLE HYDROCHLORIDE (1:1)", "inchikey": "OFXYKSLKNMTBHK-UHFFFAOYSA-N", "smiles": "Cl.Cc1ncsc1CCCl"}, {"compound_id": 3227091, "pref_name": "LANTADENE B", "inchikey": "VYPAPFHUHDWCBI-QQAPFUPGSA-N", "inchi": "InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1", "smiles": "CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(O)=O"}, {"compound_id": 3254339, "pref_name": "HEPTANENITRILE, 7-BROMO-", "inchikey": "HVVQSKCGHAPHMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2", "smiles": "BrCCCCCCC#N"}, {"compound_id": 3196627, "pref_name": "4'-METHOXYBUTYRANILIDE", "inchikey": "JOJWXZRJWDMSQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-3-4-11(13)12-9-5-7-10(14-2)8-6-9/h5-8H,3-4H2,1-2H3,(H,12,13)", "smiles": "CCCC(=O)Nc1ccc(OC)cc1"}, {"compound_id": 3193347, "pref_name": "5-((HYDROXYMETHOXY)METHYL)-1,3-DIOXANE-5-METHANOL", "inchikey": "DKNIFLGCIMSZGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O5/c8-1-7(2-10-5-9)3-11-6-12-4-7/h8-9H,1-6H2", "smiles": "OCOCC1(CO)COCOC1"}, {"compound_id": 3432513, "pref_name": "N-(PHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "GVHZQIIMGRLFMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2OS/c17-13(11-7-3-1-4-8-11)16-14(18)15-12-9-5-2-6-10-12/h1-10H,(H2,15,16,17,18)", "smiles": "O=C(NC(=S)Nc1ccccc1)c2ccccc2"}, {"compound_id": 3248661, "pref_name": "3-ETHYLANILINE", "inchikey": "AMKPQMFZCBTTAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-2-7-4-3-5-8(9)6-7/h3-6H,2,9H2,1H3", "smiles": "CCc1cccc(N)c1"}, {"compound_id": 3257523, "pref_name": "1-[2-[3-(ALLYLOXY)-2-HYDROXYPROPOXY]ETHYL]IMIDAZOLIDIN-2-ONE", "inchikey": "JAYLUQCYXGIURG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20N2O4/c1-2-6-16-8-10(14)9-17-7-5-13-4-3-12-11(13)15/h2,10,14H,1,3-9H2,(H,12,15)", "smiles": "O=C1NCCN1CCOCC(O)COCC=C"}, {"compound_id": 3457488, "pref_name": "2,5-DIETHYL-3,6-DIHYDROXYCYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "OMFNTGADVAMGHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-3-5-7(11)9(13)6(4-2)10(14)8(5)12/h11,14H,3-4H2,1-2H3", "smiles": "CCC1=C(O)C(=O)C(=C(O)C1=O)CC"}, {"compound_id": 3207054, "pref_name": "C14 ALCOHOL, 8 EO 1 T-BUO", "inchikey": "QXSDYEACQDXSIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O10/c1-34(2,3)44-18-15-13-11-9-7-5-4-6-8-10-12-14-17-36-20-22-38-24-26-40-28-30-42-32-33-43-31-29-41-27-25-39-23-21-37-19-16-35/h35H,4-33H2,1-3H3", "smiles": "CC(C)(C)OCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3452956, "pref_name": "4-AMINO-N'-[2-IODOPHENYLMETHYLIDENE]BUTANEHYDRAZIDE", "inchikey": "CEYFTBQZGPRVLP-RIYZIHGNSA-N", "inchi": "InChI=1S/C11H14IN3O/c12-10-5-2-1-4-9(10)8-14-15-11(16)6-3-7-13/h1-2,4-5,8H,3,6-7,13H2,(H,15,16)/b14-8+", "smiles": "NCCCC(=O)N\\N=C\\c1ccccc1I"}, {"compound_id": 3219592, "pref_name": "PIPERAZINE, 1-(3-BENZOFURANYL)-4-(PHENYLMETHYL)-", "inchikey": "CPWNRHWDXVSLPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O/c1-2-6-16(7-3-1)14-20-10-12-21(13-11-20)18-15-22-19-9-5-4-8-17(18)19/h1-9,15H,10-14H2", "smiles": "C(N1CCN(CC1)c1coc2ccccc12)c1ccccc1"}, {"compound_id": 3243691, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 2,2-BIS(HYDROXYMETHYL)BUTYL ESTER", "inchikey": "WAZOXQOFCQKLFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)28-22-24(4-2,20-25)21-26/h11-12,25-26H,3-10,13-22H2,1-2H3/b12-11-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OCC(CC)(CO)CO"}, {"compound_id": 3218330, "pref_name": "4-HYDROXY-ALPHA-THUJONE", "inchikey": "QCIUNUUHBWFYTD-JEZHCXPESA-N", "inchi": "InChI=1S/C10H16O2/c1-6(2)10-4-7(10)9(3,12)8(11)5-10/h6-7,12H,4-5H2,1-3H3/t7-,9+,10+/m1/s1", "smiles": "CC(C)[C@]12C[C@@H]2[C@@](C)(C(=O)C1)O"}, {"compound_id": 3441988, "pref_name": "(3R,3AR,E)-3-(FURAN-3-YL)-3A,7-DIMETHYL-6-(2-PHENYLHYDRAZONO)-3A,4,5,6-TETRAHYDROISOBENZOFURAN-1(3H)-ONE", "inchikey": "RCPYEGGDOQLBCF-CLPUROSNSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-13-16(22-21-15-6-4-3-5-7-15)8-10-20(2)17(13)19(23)25-18(20)14-9-11-24-12-14/h3-7,9,11-12,18,21H,8,10H2,1-2H3/b22-16+/t18-,20+/m0/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC/C/1=N\\Nc4ccccc4"}, {"compound_id": 3238251, "pref_name": "(1-PHENYLETHYL)[1-(3,4-XYLYL)ETHYL]BENZENE", "inchikey": "ZZMDTHIZLUEJET-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-19-14-15-23(18-20(19)2)24(3,22-12-8-5-9-13-22)17-16-21-10-6-4-7-11-21/h4-15,18H,16-17H2,1-3H3", "smiles": "C=1C=CC(=CC1)CCC(C=2C=CC=CC2)(C3=CC=C(C(=C3)C)C)C"}, {"compound_id": 3435246, "pref_name": "4-METHOXY-BENZOIC ACID(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALEN-4-YLMETHYL ESTER", "inchikey": "WMOJGVSOYIARJT-BCQCSXDESA-N", "inchi": "InChI=1S/C30H29NO9/c1-33-18-7-5-16(6-8-18)30(32)37-13-21-22-14-40-31-28(22)20-12-24-23(38-15-39-24)11-19(20)27(21)17-9-25(34-2)29(36-4)26(10-17)35-3/h5-12,21-22,27H,13-15H2,1-4H3/t21-,22-,27+/m0/s1", "smiles": "COc1ccc(cc1)C(=O)OC[C@H]2[C@@H]3CON=C3c4cc5OCOc5cc4[C@H]2c6cc(OC)c(OC)c(OC)c6"}, {"compound_id": 3205178, "pref_name": "N-(4-CHLORO-2,5-DIMETHOXYPHENYL)-2-[(4-NITROPHENYL)AZO]-3-OXOBUTYRAMIDE", "inchikey": "NBZQPSZHCJZKPE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17ClN4O6/c1-10(24)17(22-21-11-4-6-12(7-5-11)23(26)27)18(25)20-14-9-15(28-2)13(19)8-16(14)29-3/h4-9,17H,1-3H3,(H,20,25)", "smiles": "O=C(NC1=CC(OC)=C(Cl)C=C1OC)C(N=NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C"}, {"compound_id": 3246093, "pref_name": "AMMONIUM 3-(ALLYLOXY)-2-HYDROXYPROPYL SULPHATE", "inchikey": "AHIGSTYXGQJIQN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O6S.H3N/c1-2-3-11-4-6(7)5-12-13(8,9)10;/h2,6-7H,1,3-5H2,(H,8,9,10);1H3", "smiles": "O=S(=O)([O-])OCC(O)COCC=C.[NH4+]"}, {"compound_id": 3212316, "pref_name": "BAOHUOSIDE I", "inchikey": "NGMYNFJANBHLKA-LVKFHIPRSA-N", "inchi": "InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1", "smiles": "COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O"}, {"compound_id": 3216664, "pref_name": "8-METHYLDECANOIC ACID", "inchikey": "WGKCPRZDCLXOIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-10(2)8-6-4-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)", "smiles": "CCC(C)CCCCCCC(=O)O;CCC(C)CCCCCCC(O)=O"}, {"compound_id": 3195806, "pref_name": "PROMECARB", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)", "smiles": "CNC(=O)Oc1cc(C)cc(c1)C(C)C"}, {"compound_id": 3227623, "pref_name": "HYDROXYTRIMETHYLSILANE", "inchikey": "AAPLIUHOKVUFCC-UHFFFAOYSA-N", "inchi": "InChI=1/C3H10OSi/c1-5(2,3)4/h4H,1-3H3", "smiles": "O[Si](C)(C)C"}, {"compound_id": 3220538, "pref_name": "(R)-(-)-MEXILETINE, N-HYDROXY", "inchikey": "ABMUWCMGKRQAIK-SNVBAGLBSA-N", "inchi": "InChI=1S/C11H17NO2/c1-8-5-4-6-9(2)11(8)14-7-10(3)12-13/h4-6,10,12-13H,7H2,1-3H3/t10-/m1/s1", "smiles": "Cc1cccc(C)c1OC[C@@H](C)NO"}, {"compound_id": 3210452, "pref_name": "ISOBUTYL N,N-DIMETHYLOLCARBAMATE", "inchikey": "SINROXZVULQBQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO4/c1-6(2)3-12-7(11)8(4-9)5-10/h6,9-10H,3-5H2,1-2H3", "smiles": "CC(C)COC(=O)N(CO)CO"}, {"compound_id": 3244316, "pref_name": "[(3Z)-3-HEXEN-1-YLOXY]ACETALDEHYDE", "inchikey": "WNAJHTHKGZCCGS-ARJAWSKDSA-N", "inchi": "InChI=1S/C8H14O2/c1-2-3-4-5-7-10-8-6-9/h3-4,6H,2,5,7-8H2,1H3/b4-3-", "smiles": "CC/C=C/CCOCC=O"}, {"compound_id": 2320970, "pref_name": "UREA C 13", "inchikey": "XSQUKJJJFZCRTK-OUBTZVSYSA-N", "inchi": "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1", "smiles": "N[13C](N)=O"}, {"compound_id": 3436562, "pref_name": "ETHYL N-[3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPEN-1-YL]GLYCINATE", "inchikey": "HZHDIEUXNNJOKM-FNORWQNLSA-N", "inchi": "InChI=1S/C14H17NO5/c1-3-20-14(18)9-15-13(17)7-5-10-4-6-11(16)12(8-10)19-2/h4-8,16H,3,9H2,1-2H3,(H,15,17)/b7-5+", "smiles": "CCOC(=O)CNC(=O)\\C=C\\c1ccc(O)c(OC)c1"}, {"compound_id": 3226399, "pref_name": "2-(2H-BENZOTRIAZOL-2-YL)-5-(OCTYLOXY)PHENOL", "inchikey": "ITLDHFORLZTRJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O2/c1-2-3-4-5-6-9-14-25-16-12-13-19(20(24)15-16)23-21-17-10-7-8-11-18(17)22-23/h7-8,10-13,15,24H,2-6,9,14H2,1H3", "smiles": "CCCCCCCCOc1ccc(c(O)c1)-n1nc2ccccc2n1"}, {"compound_id": 3438653, "pref_name": "N2,N4-BIS(4-FLUOROPHENYL)-N6-(4-(4-NITROPHENYL)THIAZOL-2-YL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "DPTLISGFTSTEIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16F2N8O2S/c25-15-3-7-17(8-4-15)27-21-30-22(28-18-9-5-16(26)6-10-18)32-23(31-21)33-24-29-20(13-37-24)14-1-11-19(12-2-14)34(35)36/h1-13H,(H3,27,28,29,30,31,32,33)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2csc(Nc3nc(Nc4ccc(F)cc4)nc(Nc5ccc(F)cc5)n3)n2"}, {"compound_id": 3225544, "pref_name": "BENZENESULFONAMIDE, N-(3,5-DICHLORO-4-HYDROXYPHENYL)-", "inchikey": "KFPBEVFQCXRYIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO3S/c13-10-6-8(7-11(14)12(10)16)15-19(17,18)9-4-2-1-3-5-9/h1-7,15-16H", "smiles": "Oc1c(Cl)cc(NS(=O)(=O)c2ccccc2)cc1Cl"}, {"compound_id": 3225417, "pref_name": "BENZENETHIOL, 4-CHLORO-", "inchikey": "VZXOZSQDJJNBRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H", "smiles": "Sc1ccc(Cl)cc1"}, {"compound_id": 3229314, "pref_name": "STEARYL LACTATE", "inchikey": "UKGRTCZMPQERFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20(2)22/h20,22H,3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)C(C)O"}, {"compound_id": 3228616, "pref_name": "METHYL DIMETHYLDITHIOCARBAMATE", "inchikey": "NBBZMDUHKWRYSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NS2/c1-5(2)4(6)7-3/h1-3H3", "smiles": "CSC(=S)N(C)C"}, {"compound_id": 3196586, "pref_name": "1-{(E)-[(2-HYDROXYPHENYL)IMINO]METHYL}NAPHTHALEN-2-OL", "inchikey": "FMIVOPRNBGRDKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO2/c19-16-10-9-12-5-1-2-6-13(12)14(16)11-18-15-7-3-4-8-17(15)20/h1-11,19-20H", "smiles": "Oc1ccccc1N=Cc1c(O)ccc2ccccc12"}, {"compound_id": 3199159, "pref_name": "2,2',3,4,4',5,6'-HEPTABROMOBIPHENYL", "inchikey": "GPCHVALQFNFSDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7/c13-4-1-6(14)9(7(15)2-4)5-3-8(16)11(18)12(19)10(5)17/h1-3H", "smiles": "BrC1=CC(Br)=C(C(Br)=C1)C1=CC(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3233148, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONO-2-PROPENYL ESTER", "inchikey": "PEKZMKOVRVVTTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O4/c1-2-5-11-7(10)4-3-6(8)9/h2-4H,1,5H2,(H,8,9)/b4-3+", "smiles": "OC(=O)/C=C/C(=O)OCC=C"}, {"compound_id": 3428417, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-3-(4-METHYL-THIOPHEN-2-YLMETHYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID ", "inchikey": "GTMLBLOJMPJCBD-MYYYXRDXSA-N", "inchi": "InChI=1S/C29H34N4O4S/c1-4-6-8-26-30-16-23(32(26)17-21-9-11-22(12-10-21)28(35)36)15-25-27(34)31(13-7-5-2)29(37)33(25)18-24-14-20(3)19-38-24/h9-12,14-16,19H,4-8,13,17-18H2,1-3H3,(H,35,36)/b25-15-", "smiles": "CCCCN1C(=O)N(Cc2cc(C)cs2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)O)\\C1=O"}, {"compound_id": 3456382, "pref_name": "SWIETENINE", "inchikey": "MMUSWMCGLGFCKL-FFFUMERZSA-N", "inchi": "InChI=1S/C32H40O9/c1-8-16(2)28(36)41-27-19-13-18-20(32(6,25(19)35)24(30(27,3)4)23(34)29(37)38-7)9-11-31(5)21(18)14-22(33)40-26(31)17-10-12-39-15-17/h8,10,12-13,15,19-21,23-24,26-27,34H,9,11,14H2,1-7H3/b16-8+/t19-,20+,21+,23-,24+,26+,27-,31-,32-/m1/s1", "smiles": "COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)\\C(=C\\C)\\C)[C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c5cocc5)[C@@]1(C)C2=O"}, {"compound_id": 3208402, "pref_name": "ETHANOL, 2,2'-OXYBIS-, DIACETATE", "inchikey": "UBPGILLNMDGSDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3", "smiles": "CC(=O)OCCOCCOC(=O)C"}, {"compound_id": 3252557, "pref_name": "2-ETHYL-3-METHYLBUT-1-ENE", "inchikey": "ADHCYQWFCLQBFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14/c1-5-7(4)6(2)3/h6H,4-5H2,1-3H3", "smiles": "CCC(=C)C(C)C"}, {"compound_id": 3432664, "pref_name": "ETHYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "LVNFQRWCWIFONB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FN3O4S2/c1-5-24-13(22)8-26-15-19-10-7-11(9(18)6-12(10)27-15)21-16(23)25-14(20-21)17(2,3)4/h6-7H,5,8H2,1-4H3", "smiles": "CCOC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1"}, {"compound_id": 3440543, "pref_name": "ETHYL NICOTINATE", "inchikey": "XBLVHTDFJBKJLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1cccnc1"}, {"compound_id": 3208096, "pref_name": "2,2'-((5-AMINO-2-METHOXYPHENYL)IMINO)BISETHANOL", "inchikey": "XQLSOIDBDQGCNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O3/c1-16-11-3-2-9(12)8-10(11)13(4-6-14)5-7-15/h2-3,8,14-15H,4-7,12H2,1H3", "smiles": "COc1c(cc(N)cc1)N(CCO)CCO"}, {"compound_id": 3216977, "pref_name": "CONIINE", "inchikey": "NDNUANOUGZGEPO-QMMMGPOBSA-N", "inchi": "InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1", "smiles": "CCC[C@H]1CCCCN1"}, {"compound_id": 3209935, "pref_name": "ISOPROPYL 3-CHLOROPROPIONATE", "inchikey": "YPAMSUOJRFMSIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO2/c1-5(2)9-6(8)3-4-7/h5H,3-4H2,1-2H3", "smiles": "CC(C)OC(=O)CCCl"}, {"compound_id": 3225702, "pref_name": "URIDINE 5'-DIPHOSPHATE (UDP)", "inchikey": "XCCTYIAWTASOJW-XVFCMESISA-N", "inchi": "InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1", "smiles": "O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(nc1=O)O"}, {"compound_id": 3456395, "pref_name": "ISOMELDENIN PP", "inchikey": "SVRPSXBTKQXRLR-IFUWCTFQSA-N", "inchi": "InChI=1S/C28H38O7/c1-14(29)34-23-21(32)22-25(2,3)19(30)10-12-27(22,5)18-9-11-26(4)16(7-8-17(26)28(18,23)6)15-13-20(31)35-24(15)33/h8,13,16,18,20-23,31-32H,7,9-12H2,1-6H3/t16-,18+,20?,21+,22-,23+,26-,27+,28-/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@]13C)C5=CC(O)OC5=O"}, {"compound_id": 3239131, "pref_name": "HEPTYL DECANOATE", "inchikey": "MPLLSYWBBPPERF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2/c1-3-5-7-9-10-11-13-15-17(18)19-16-14-12-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCCC(=O)OCCCCCCC"}, {"compound_id": 3217548, "pref_name": "RINDERINE", "inchikey": "SFVVQRJOGUKCEG-LLTIUZATSA-N", "inchi": "InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10?,12-,13+,15-/m0/s1", "smiles": "C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O"}, {"compound_id": 3232706, "pref_name": "N-OXIDE K-11777", "inchikey": "XBXZEIPEIBJHKU-LYBHJNIJSA-N", "inchi": "InChI=1S/C32H38N4O5S/c1-36(39)22-20-35(21-23-36)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-42(40,41)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+", "smiles": "CN1(=O)CCN(CC1)C(=NC(Cc1ccccc1)C(=NC(CCc1ccccc1)/C=C/S(=O)(=O)c1ccccc1)O)O"}, {"compound_id": 3258556, "pref_name": "1,3,5-TRIS(2,3-DIBROMOPROPYL)-1,3,5-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "NZUPFZNVGSWLQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Br6N3O3/c13-1-7(16)4-19-10(22)20(5-8(17)2-14)12(24)21(11(19)23)6-9(18)3-15/h7-9H,1-6H2", "smiles": "BrCC(Br)Cn1c(=O)n(CC(Br)CBr)c(=O)n(CC(Br)CBr)c1=O"}, {"compound_id": 3208284, "pref_name": "2,8-DIBROMODIBENZOFURAN", "inchikey": "UFCZRCPQBWIXTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br2O/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H", "smiles": "BrC1=CC=C2OC3=CC=C(Br)C=C3C2=C1"}, {"compound_id": 3241677, "pref_name": "2-HYDROXYHEPTYL ACETATE", "inchikey": "BABJHQSZOPRXRG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O3/c1-3-4-5-6-9(11)7-12-8(2)10/h9,11H,3-7H2,1-2H3", "smiles": "O=C(OCC(O)CCCCC)C"}, {"compound_id": 3446758, "pref_name": "N-(2,5-DIMETHOXYBENZYL)-N-METHYLDODECANAMIDE", "inchikey": "UACHIWHDXQKZAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H37NO3/c1-5-6-7-8-9-10-11-12-13-14-22(24)23(2)18-19-17-20(25-3)15-16-21(19)26-4/h15-17H,5-14,18H2,1-4H3", "smiles": "CCCCCCCCCCCC(=O)N(C)Cc1cc(OC)ccc1OC"}, {"compound_id": 3199769, "pref_name": "2,4-BIS(TERT-BUTYL)-6-[(2-NITROPHENYL)AZO]PHENOL", "inchikey": "BBUYLEHVHUQHME-UHFFFAOYSA-N", "inchi": "InChI=1/C20H25N3O3/c1-19(2,3)13-11-14(20(4,5)6)18(24)16(12-13)22-21-15-9-7-8-10-17(15)23(25)26/h7-12,24H,1-6H3", "smiles": "O=[N+]([O-])C=1C=CC=CC1N=NC=2C=C(C=C(C2O)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3430489, "pref_name": "GINGKOLIC ACID", "inchikey": "YXHVCZZLWZYHSA-FPLPWBNLSA-N", "inchi": "InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-", "smiles": "CCCCCC\\C=C/CCCCCCCc1cccc(O)c1C(=O)O"}, {"compound_id": 3428375, "pref_name": "TERT-BUTYL 4'-((1-(5-(BUTYLCARBAMOYL)-2-(TRIFLUOROMETHYL)PHENYL)-3-ETHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "ILGYJKHHTYQWCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H37F4N5O6S/c1-6-8-17-39-30(44)22-15-16-25(34(36,37)38)27(19-22)43-32(46)42(29(7-2)40-43)20-23-14-13-21(18-26(23)35)24-11-9-10-12-28(24)50(47,48)41-31(45)49-33(3,4)5/h9-16,18-19H,6-8,17,20H2,1-5H3,(H,39,44)(H,41,45)", "smiles": "CCCCNC(=O)c1ccc(c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O)C(F)(F)F"}, {"compound_id": 3204597, "pref_name": "TRIBUTYLCHLOROSILANE", "inchikey": "JSQJUDVTRRCSRU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27ClSi/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3", "smiles": "Cl[Si](CCCC)(CCCC)CCCC"}, {"compound_id": 3436559, "pref_name": "4,5-DIHYDRO-4-(PHENYL)-3-METHYL-1-(10H-PHENOTHIAZIN-8-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-6-THIOL", "inchikey": "VICWYIFOLNLKRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N5S2/c1-14-21-22(15-7-3-2-4-8-15)26-24(30)27-23(21)29(28-14)16-11-12-20-18(13-16)25-17-9-5-6-10-19(17)31-20/h2-13,21-23,25H,1H3,(H2,26,27,30)", "smiles": "CC1=NN(C2N=C(S)NC(C12)c3ccccc3)c4ccc5Sc6ccccc6Nc5c4"}, {"compound_id": 3237025, "pref_name": "GLYCINE, N,N'-[(3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS[(6-HYDROXY-5-METHYL-3,1-PHENYLENE)METHYLENE]]BIS[N-(CARBOXYMETHYL)-", "inchikey": "IYZPEGVSBUNMBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H32N2O12/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)", "smiles": "Cc1c(O)c(CN(CC(=O)[O-])CC(=O)[O-])cc(c1)C1(OC(=O)c2ccccc12)c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1"}, {"compound_id": 3432639, "pref_name": "MEFENOXAM", "inchikey": "ZQEIXNIJLIKNTD-GFCCVEGCSA-N", "inchi": "InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1", "smiles": "COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C"}, {"compound_id": 3433498, "pref_name": "(E)-DIETHYL(3-AMINO-2-CYANO-1-(METHYLTHIO)-3-OXOPROP-1-ENYLAMINO)(PHENYL)METHYLPHOSPHONATE", "inchikey": "RZXMPCIMXSIVGD-DTQAZKPQSA-N", "inchi": "InChI=1S/C16H22N3O4PS/c1-4-22-24(21,23-5-2)15(12-9-7-6-8-10-12)19-16(25-3)13(11-17)14(18)20/h6-10,15,19H,4-5H2,1-3H3,(H2,18,20)/b16-13+", "smiles": "CCOP(=O)(OCC)C(N\\C(=C(\\C#N)/C(=O)N)\\SC)c1ccccc1"}, {"compound_id": 3241536, "pref_name": "5-ETHYL-2,3,4,5-TETRAMETHYLCYCLOHEXEN-1-ONE", "inchikey": "WVMYETLAAOQTLM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O/c1-6-12(5)7-11(13)9(3)8(2)10(12)4/h10H,6-7H2,1-5H3", "smiles": "O=C1C(=C(C)C(C)C(C)(C1)CC)C"}, {"compound_id": 3234644, "pref_name": "2-(ACETYLAMINO)-5-AMINOBENZOIC ACID", "inchikey": "VENSKZQVHFCKNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4H,10H2,1H3,(H,11,12)(H,13,14)", "smiles": "CC(=O)Nc1c(cc(N)cc1)C(=O)O"}, {"compound_id": 3460030, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBONITRILE", "inchikey": "KGNLVHIAOVXXGW-XODVBLFBSA-N", "inchi": "InChI=1S/C20H30N2O/c1-19-10-8-16-14(15(19)6-4-13(19)12-21)5-7-17-20(16,2)11-9-18(23)22(17)3/h13-17H,4-11H2,1-3H3/t13-,14+,15+,16+,17-,19-,20-/m1/s1", "smiles": "CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C#N)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O"}, {"compound_id": 3429784, "pref_name": "MAGNOFLORINE", "inchikey": "YLRXAIKMLINXQY-ZDUSSCGKSA-O", "inchi": "InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1", "smiles": "COc1ccc2C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(O)c4c2c1O"}, {"compound_id": 3232169, "pref_name": "2-PROPENAMIDE, N-OCTYL-", "inchikey": "AWGZKFQMWZYCHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO/c1-3-5-6-7-8-9-10-12-11(13)4-2/h4H,2-3,5-10H2,1H3,(H,12,13)", "smiles": "CCCCCCCCNC(=O)C=C"}, {"compound_id": 3241549, "pref_name": "4-NONYLCYCLOHEXAN-1-OL", "inchikey": "YJIHHZAGMZFGKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h14-16H,2-13H2,1H3/t14-,15-", "smiles": "CCCCCCCCCC1CCC(O)CC1"}, {"compound_id": 3439705, "pref_name": "2-CHLORO-N-(3-MERCAPTO-5-(NAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZAMIDE", "inchikey": "CFDNDDBZGWGBQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN4OS/c20-16-11-4-3-9-15(16)18(25)23-24-17(21-22-19(24)26)14-10-5-7-12-6-1-2-8-13(12)14/h1-11H,(H,22,26)(H,23,25)", "smiles": "Sc1nnc(c2cccc3ccccc23)n1NC(=O)c4ccccc4Cl"}, {"compound_id": 3235903, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, 4-NITRO-", "inchikey": "SLBQXWXKPNIVSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)", "smiles": "OC(=O)c1c(cc(cc1)[N+](=O)[O-])C(=O)O"}, {"compound_id": 3452398, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-(2-TERT-BUTYLPHENYL)-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "ZDMOPYDSEMQQQO-VLPUBXFQSA-N", "inchi": "InChI=1S/C29H40N2O2/c1-27(2,3)22-8-6-7-9-24(22)31-26(33)23-11-10-20-19-17-30-25-16-18(32)12-14-29(25,5)21(19)13-15-28(20,23)4/h6-9,16,19-21,23,30H,10-15,17H2,1-5H3,(H,31,33)/t19-,20-,21-,23+,28-,29+/m0/s1", "smiles": "CC(C)(C)c1ccccc1NC(=O)[C@H]2CC[C@H]3[C@@H]4CNC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C"}, {"compound_id": 3440744, "pref_name": "BUT-3-YNYL DIPHOSPHATE", "inchikey": "GYFWQGOZWDTPGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h1H,3-4H2,(H,8,9)(H2,5,6,7)", "smiles": "OP(=O)(O)OP(=O)(O)OCCC#C"}, {"compound_id": 3223942, "pref_name": "1,3-DIOXOLANE, 2-HEPTYL-", "inchikey": "LWJBQKKNODYJEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-10-11-8-9-12-10/h10H,2-9H2,1H3", "smiles": "CCCCCCCC1OCCO1"}, {"compound_id": 3439439, "pref_name": "N-[5-(2-MORPHOLINOETHOXY)NAPHTHALEN-1-YL]ISOBUTYRAMIDE", "inchikey": "VSPLHTQKPKXSIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2O3/c1-15(2)20(23)21-18-7-3-6-17-16(18)5-4-8-19(17)25-14-11-22-9-12-24-13-10-22/h3-8,15H,9-14H2,1-2H3,(H,21,23)", "smiles": "CC(C)C(=O)Nc1cccc2c(OCCN3CCOCC3)cccc12"}, {"compound_id": 3247404, "pref_name": "1-(5-FLUORO-2-HYDROXYPHENYL)ETHAN-1-ONE", "inchikey": "KOFFXZYMDLWRHX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3", "smiles": "O=C(C1=CC(F)=CC=C1O)C"}, {"compound_id": 3431046, "pref_name": "6-CHLORO-1-(3,5-DIFLUOROPHENYLSULFONYL)-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-ONE ", "inchikey": "QXKRRLTXGOIFGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7ClF2N2O3S/c14-7-1-2-11-12(3-7)18(13(19)17-11)22(20,21)10-5-8(15)4-9(16)6-10/h1-6H,(H,17,19)", "smiles": "Fc1cc(F)cc(c1)S(=O)(=O)N2C(=O)Nc3ccc(Cl)cc23"}, {"compound_id": 3216363, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-(4-HYDROXYPHENYL)-4-OXOCHROMEN-3-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "SJDCPSVIXJWGOE-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O10/c22-10-7-5-9(6-8-10)17-18(13(23)11-3-1-2-4-12(11)29-17)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1ccc2c(c1)c(=O)c(c(c1ccc(cc1)O)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3194275, "pref_name": "2-BUTYNE-1,4-DIYL BISMETHACRYLATE", "inchikey": "LFWWWRPUVDIHKC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O4/c1-9(2)11(13)15-7-5-6-8-16-12(14)10(3)4/h1,3,7-8H2,2,4H3", "smiles": "O=C(OCC#CCOC(=O)C(=C)C)C(=C)C"}, {"compound_id": 3455848, "pref_name": "N-(4-TERT-BUTYLBENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "AGVCZHLRENRKBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O/c1-6-15-11-16(21(5)20-15)17(22)19-12-13-7-9-14(10-8-13)18(2,3)4/h7-11H,6,12H2,1-5H3,(H,19,22)", "smiles": "CCc1cc(C(=O)NCc2ccc(cc2)C(C)(C)C)n(C)n1"}, {"compound_id": 3427213, "pref_name": "TAXOL ANALOGUE ", "inchikey": "OGYAYOPKJNYVCB-MZXODVADSA-N", "inchi": "InChI=1S/C47H49Cl2NO14/c1-23-31(62-43(58)36(54)35(26-13-9-7-10-14-26)50-41(56)28-17-18-29(48)30(49)19-28)21-47(59)40(63-42(57)27-15-11-8-12-16-27)38-45(6,32(53)20-33-46(38,22-60-33)64-25(3)52)39(55)37(61-24(2)51)34(23)44(47,4)5/h7-19,31-33,35-38,40,53-54,59H,20-22H2,1-6H3,(H,50,56)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccc(Cl)c(Cl)c6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3254846, "pref_name": "3-(ALPHA,ALPHA-DIMETHYLALLYL)PSORALEN", "inchikey": "FYCCCUNGXGKNJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3", "smiles": "CC(C)(C=C)C1=CC2=C(OC1=O)C=C1OC=CC1=C2"}, {"compound_id": 3451348, "pref_name": "N'-(3-NITROBENZYLIDENE)-4-(1H-2,5-DIMETHYLPYRROL-1-YL)BENZOHYDRAZIDE", "inchikey": "QYCRESVYGTXCJX-FYJGNVAPSA-N", "inchi": "InChI=1S/C20H18N4O3/c1-14-6-7-15(2)23(14)18-10-8-17(9-11-18)20(25)22-21-13-16-4-3-5-19(12-16)24(26)27/h3-13H,1-2H3,(H,22,25)/b21-13+", "smiles": "Cc1ccc(C)n1c2ccc(cc2)C(=O)N\\N=C\\c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3449512, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-ISOBUTYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "WSXUHFBEEJZVNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19F2NO/c1-12(2)10-13-6-8-14(9-7-13)17-11-23-19(22-17)18-15(20)4-3-5-16(18)21/h3-9,12,17H,10-11H2,1-2H3", "smiles": "CC(C)Cc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3427792, "pref_name": "N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-4-METHOXY-N-METHYL-BENZENESULFONAMIDE ", "inchikey": "CBYZGFYDJQMMJL-YBXHNAATSA-N", "inchi": "InChI=1S/C30H34Cl2N2O4S2/c1-33(40(36,37)25-10-8-24(38-2)9-11-25)20-23(22-7-12-27(31)28(32)19-22)13-16-34-17-14-30(15-18-34)21-39(35)29-6-4-3-5-26(29)30/h3-12,19,23H,13-18,20-21H2,1-2H3/t23-,39?/m1/s1", "smiles": "COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H](CCN2CCC3(CC2)C[S+]([O-])c4ccccc34)c5ccc(Cl)c(Cl)c5"}, {"compound_id": 3236579, "pref_name": "1,2,4,5-TETRACHLOROBENZENE", "inchikey": "JHBKHLUZVFWLAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H", "smiles": "Clc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3207745, "pref_name": "ETHYLHEXANEDIOL", "inchikey": "AZJXQVRPBZSNFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-3-5-6-7-8(9,10)4-2/h9-10H,3-7H2,1-2H3", "smiles": "CCCCCC(O)(O)CC"}, {"compound_id": 3193912, "pref_name": "3-CHLORO-2H-INDAZOLE-5-CARBONITRILE", "inchikey": "NOAQBEABNLUARM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4ClN3/c9-8-6-3-5(4-10)1-2-7(6)11-12-8/h1-3H,(H,11,12)", "smiles": "ClC1=C2C=C(C=CC2=NN1)C#N"}, {"compound_id": 3457947, "pref_name": "N'[(4-METHOXYPHENYL)METHYLENE]-2-(3-METHYL-5-OXO-4-[(PYRIDIN-4-YLMETHYLENE)AMINO]-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)ACETOHYDRAZIDE", "inchikey": "GTTXTLNKRSBJMA-XHQRYOPUSA-N", "inchi": "InChI=1S/C19H19N7O3/c1-14-24-25(19(28)26(14)22-12-16-7-9-20-10-8-16)13-18(27)23-21-11-15-3-5-17(29-2)6-4-15/h3-12H,13H2,1-2H3,(H,23,27)/b21-11+,22-12+", "smiles": "COc1ccc(\\C=N\\NC(=O)CN2N=C(C)N(\\N=C\\c3ccncc3)C2=O)cc1"}, {"compound_id": 3445672, "pref_name": "13-((4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBONYLOXY)TRIDECANOIC ACID", "inchikey": "PJAWTUFCVKGYOD-ZVAGFZNZSA-N", "inchi": "InChI=1S/C43H72O5/c1-38(2)25-27-43(37(47)48-29-17-15-13-11-9-8-10-12-14-16-18-36(45)46)28-26-41(6)31(32(43)30-38)19-20-34-40(5)23-22-35(44)39(3,4)33(40)21-24-42(34,41)7/h19,32-35,44H,8-18,20-30H2,1-7H3,(H,45,46)/t32-,33-,34+,35-,40-,41+,42+,43-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3442184, "pref_name": "8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-2-(3-FLUOROBENZYL)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "FXMHWFJBSISYCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19FN4O4/c1-13-16-8-5-9-17(31-22-24-18(29-2)11-19(25-22)30-3)20(16)21(28)27(26-13)12-14-6-4-7-15(23)10-14/h4-11H,12H2,1-3H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(Cc4cccc(F)c4)C(=O)c23)C)n1"}, {"compound_id": 3450470, "pref_name": "(10-BENZOYL-2,8-DICHLORO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCIN-4-YL)-PHENYL-METHANONE", "inchikey": "JDSAPSBKYCALNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H20Cl2N2O2/c30-22-11-20-15-33-17-32(26(20)24(13-22)28(34)18-7-3-1-4-8-18)16-21-12-23(31)14-25(27(21)33)29(35)19-9-5-2-6-10-19/h1-14H,15-17H2", "smiles": "Clc1cc2CN3CN(Cc4cc(Cl)cc(C(=O)c5ccccc5)c34)c2c(c1)C(=O)c6ccccc6"}, {"compound_id": 3244839, "pref_name": "DEOXYADENOSINE DIPHOSPHATE (DADP)", "inchikey": "DAEAPNUQQAICNR-RRKCRQDMSA-N", "inchi": "InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1", "smiles": "O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O"}, {"compound_id": 3208742, "pref_name": "3-ACETYLECHINATINE", "inchikey": "YFQPDKABPCMKCA-RMIITELYSA-N", "inchi": "InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)24-12(4)19)16(21)23-9-13-5-7-18-8-6-14(20)15(13)18/h5,10-11,14-15,20,22H,6-9H2,1-4H3/t11-,14-,15+,17-/m0/s1", "smiles": "C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC(=O)C"}, {"compound_id": 3234690, "pref_name": "3,7-DINITRO-1,3,5,7-TETRAAZABICYCLO[3.3.1]NONANE", "inchikey": "UOYIYWCAYFTQLH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10N6O4/c12-10(13)8-2-6-1-7(4-8)5-9(3-6)11(14)15/h1-5H2", "smiles": "O=[N+]([O-])N1CN2CN([N+](=O)[O-])CN(C1)C2"}, {"compound_id": 3457264, "pref_name": "1-(5-((2-BENZOYL-4-CHLOROPHENOXY)METHYL)-1,3,4-OXADIAZOL-2-YL)-4-(3-BROMOPHENYL)-3-CHLOROAZETIDIN-2-ONE", "inchikey": "JAGFYKJQSKNKIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16BrCl2N3O4/c26-16-8-4-7-15(11-16)22-21(28)24(33)31(22)25-30-29-20(35-25)13-34-19-10-9-17(27)12-18(19)23(32)14-5-2-1-3-6-14/h1-12,21-22H,13H2", "smiles": "ClC1C(N(C1=O)c2oc(COc3ccc(Cl)cc3C(=O)c4ccccc4)nn2)c5cccc(Br)c5"}, {"compound_id": 3224674, "pref_name": "METHYL LINOLEATE", "inchikey": "WTTJVINHCBCLGX-NQLNTKRDSA-N", "inchi": "InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-", "smiles": "CCCCC/C=CCC=C/CCCCCCCC(=O)OC"}, {"compound_id": 3235066, "pref_name": "5-BUTYL-5-ETHYL-2-(2,4,6-TRI-TERT-BUTYLPHENOXY)-1,3,2-DIOXAPHOSPHINANE", "inchikey": "HVDJXXVDNDLBQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H47O3P/c1-12-14-15-27(13-2)18-28-31(29-19-27)30-23-21(25(6,7)8)16-20(24(3,4)5)17-22(23)26(9,10)11/h16-17H,12-15,18-19H2,1-11H3", "smiles": "CCCCC1(CC)COP(Oc2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)OC1"}, {"compound_id": 3217481, "pref_name": "6-(3,4-DIMETHYL-2,5-DIOXOPYRROL-1-YL)HEXYL 2-METHYLPROP-2-ENOATE", "inchikey": "SGONPVYGYALKRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO4/c1-11(2)16(20)21-10-8-6-5-7-9-17-14(18)12(3)13(4)15(17)19/h1,5-10H2,2-4H3", "smiles": "CC(=C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O"}, {"compound_id": 3226448, "pref_name": "(S)-2-AMINO-4-(HYDROXYMETHYLPHOSPHINYL)BUTANOIC ACID", "inchikey": "YRPONDVXGJOILN-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H11NO4P/c6-4(5(8)9)1-2-11(10)3-7/h4,7H,1-3,6H2,(H,8,9)/q+1/t4-/m0/s1", "smiles": "N[C@@H](CC[P+](=O)CO)C(O)=O"}, {"compound_id": 3206064, "pref_name": "5-NITROTHIOPHENE-2-CARBALDEHYDE", "inchikey": "CHTSWZNXEKOLPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3NO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H", "smiles": "[O-][N+](=O)c1ccc(s1)C=O"}, {"compound_id": 3226245, "pref_name": "3H-1,2,4-TRIAZOL-3-ONE, 1,2-DIHYDRO-5-NITRO-", "inchikey": "QJTIRVUEVSKJTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7)", "smiles": "[O-][N+](=O)c1nc(=O)[nH][nH]1"}, {"compound_id": 3437058, "pref_name": "7H-3-ETHYL-7-ETHOXY-6-PHENYL-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "GZPLAYPGBDVRMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4OS/c1-3-11-15-16-14-18(11)17-12(13(20-14)19-4-2)10-8-6-5-7-9-10/h5-9,13H,3-4H2,1-2H3", "smiles": "CCOC1Sc2nnc(CC)n2N=C1c3ccccc3"}, {"compound_id": 3440191, "pref_name": "METHYL N-(1-(3-BROMO-4-(TRIFLUOROMETHYL)PHENYL)-3-(2,6-DIFLUOROBENZOYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "YZEFJQBKNGDRSU-ORBVJSQLSA-N", "inchi": "InChI=1S/C20H16BrF5N4O4S2/c1-10(35-3)28-34-19(33)29(2)36-30(11-7-8-12(13(21)9-11)20(24,25)26)18(32)27-17(31)16-14(22)5-4-6-15(16)23/h4-9H,1-3H3,(H,27,31,32)/b28-10+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(c(Br)c2)C(F)(F)F)\\C"}, {"compound_id": 2124862, "pref_name": "OXYCODONE HYDROCHLORIDE", "inchikey": "MUZQPDBAOYKNLO-RKXJKUSZSA-N", "inchi": "InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1", "smiles": "COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl"}, {"compound_id": 3229332, "pref_name": "CYCLOHEXANEPROPIONIC ACID", "inchikey": "HJZLEGIHUQOJBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)", "smiles": "OC(=O)CCC1CCCCC1"}, {"compound_id": 3459476, "pref_name": "N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)DODECANAMIDE", "inchikey": "KMRDXSMLSSULCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31N3O3S2/c1-2-3-4-5-6-7-8-9-10-11-18(23)22-19(26)21-16-12-14-17(15-13-16)27(20,24)25/h12-15H,2-11H2,1H3,(H2,20,24,25)(H2,21,22,23,26)", "smiles": "CCCCCCCCCCCC(=O)NC(=S)Nc1ccc(cc1)S(=O)(=O)N"}, {"compound_id": 3123127, "pref_name": "SELNOFLAST", "inchikey": "OHIFQOUPTWBQLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N3O3S/c1-2-23-11-9-16(10-12-23)27(25,26)22-20(24)21-19-17-7-3-5-14(17)13-15-6-4-8-18(15)19/h13,16H,2-12H2,1H3,(H2,21,22,24)", "smiles": "CCN1CCC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1"}, {"compound_id": 3201401, "pref_name": "2,2',3,3,3',3'-HEXAHYDROXY-2,2'-BISINDAN-1,1'-DIONE", "inchikey": "QHVADKNWNMILPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14O8/c19-13-9-5-1-3-7-11(9)17(23,24)15(13,21)16(22)14(20)10-6-2-4-8-12(10)18(16,25)26/h1-8,21-26H", "smiles": "O=C1C=2C=CC=CC2C(O)(O)C1(O)C3(O)C(=O)C=4C=CC=CC4C3(O)O"}, {"compound_id": 3227426, "pref_name": "PROPANOIC ACID,2-HYDROXY-,PROPYLESTER", "inchikey": "ILVGAIQLOCKNQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-3-4-9-6(8)5(2)7/h5,7H,3-4H2,1-2H3", "smiles": "CCCOC(=O)C(C)O"}, {"compound_id": 3232714, "pref_name": "9,12-OCTADECADIENOIC ACID (9Z,12Z)-, 2,2-BIS(HYDROXYMETHYL)BUTYL ESTER", "inchikey": "QYKUGKXUCSXQBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)28-22-24(4-2,20-25)21-26/h8-9,11-12,25-26H,3-7,10,13-22H2,1-2H3/b9-8+,12-11+", "smiles": "CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(CC)(CO)CO"}, {"compound_id": 3453896, "pref_name": "3-(1-(4-CHLOROBENZYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PYRIDINE", "inchikey": "WLLLFBDNGSCFEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClN3/c16-14-5-3-12(4-6-14)11-19-9-8-18-15(19)13-2-1-7-17-10-13/h1-7,10H,8-9,11H2", "smiles": "Clc1ccc(CN2CCN=C2c3cccnc3)cc1"}, {"compound_id": 3259595, "pref_name": "4-ETHOXY-3-(1-METHYL-7-OXO-3-PROPYL-4,7-DIHYDRO-1H-PYRAZOLO[4,3-D]PYRIMIDIN-5-YL)BENZOIC ACID", "inchikey": "UUNWDXYDLDBMRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O4/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(18(24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,24,25)(H,19,20,23)", "smiles": "CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)O)OCC)C"}, {"compound_id": 3243444, "pref_name": "TRIETHOXY(3-ISOCYANATOPROPYL)SILANE", "inchikey": "FRGPKMWIYVTFIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21NO4Si/c1-4-13-16(14-5-2,15-6-3)9-7-8-11-10-12/h4-9H2,1-3H3", "smiles": "O=C=NCCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3202634, "pref_name": "1,5-NAPHTHALENEDISULFONIC ACID, 3-[[2-(ACETYLAMINO)-4-AMINOPHENYL]AZO]-", "inchikey": "KOXYXBGVZGWXED-QURGRASLSA-N", "inchi": "InChI=1S/C18H16N4O7S2/c1-10(23)20-16-7-11(19)5-6-15(16)22-21-12-8-14-13(18(9-12)31(27,28)29)3-2-4-17(14)30(24,25)26/h2-9H,19H2,1H3,(H,20,23)(H,24,25,26)(H,27,28,29)/b22-21+", "smiles": "CC(=O)Nc1cc(N)ccc1N=Nc1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3193036, "pref_name": "TRIISOOCTYL 2,2',2''-[(METHYLSTANNYLIDYNE)TRIS(THIO)]TRIACETATE", "inchikey": "NIXLJQORAUOBAU-UHFFFAOYSA-K", "inchi": "InChI=1/3C10H20O2S.CH3.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3/rC31H60O6S3Sn/c1-26(2)17-11-8-14-20-35-29(32)23-38-41(7,39-24-30(33)36-21-15-9-12-18-27(3)4)40-25-31(34)37-22-16-10-13-19-28(5)6/h26-28H,8-25H2,1-7H3", "smiles": "O=C(OCCCCCC(C)C)CS[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)C"}, {"compound_id": 3230843, "pref_name": "6-(PHENYLTHIO)-O-ANISIC ACID", "inchikey": "ARKJMTOSOBNTRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3S/c1-17-11-8-5-9-12(13(11)14(15)16)18-10-6-3-2-4-7-10/h2-9H,1H3,(H,15,16)", "smiles": "COc1c(C(=O)O)c(Sc2ccccc2)ccc1"}, {"compound_id": 3223602, "pref_name": "OCTADECANAMIDE, N,N'-METHYLENEBIS-", "inchikey": "FTQWRYSLUYAIRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(40)38-35-39-37(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3,(H,38,40)(H,39,41)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3447557, "pref_name": "2-(2-CHLOROACETAMIDO)-N-(2-ETHYLPHENYL)-3-(FURAN-2-YL)PROPANAMIDE", "inchikey": "ZSBZCYCBROUGIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2O3/c1-2-12-6-3-4-8-14(12)20-17(22)15(19-16(21)11-18)10-13-7-5-9-23-13/h3-9,15H,2,10-11H2,1H3,(H,19,21)(H,20,22)", "smiles": "CCc1ccccc1NC(=O)C(Cc2occc2)NC(=O)CCl"}, {"compound_id": 3237259, "pref_name": "N-(2-CHLOROETHYL)METHANESULPHONAMIDE", "inchikey": "HLEGMLHPZDVLQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8ClNO2S/c1-8(6,7)5-3-2-4/h5H,2-3H2,1H3", "smiles": "CS(=O)(=O)NCCCl"}, {"compound_id": 3222740, "pref_name": "N-ALLYL-N'-ETHYLTHIOUREA", "inchikey": "MMNIUSWSBKDYQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2S/c1-3-5-8-6(9)7-4-2/h3H,1,4-5H2,2H3,(H2,7,8,9)", "smiles": "CCNC(=S)NCC=C"}, {"compound_id": 3446701, "pref_name": "2-IMINO-5-(2-NITROBENZYLIDENE)-3-(4-(4-NITROPHENYL)THIAZOL-2-YL)THIAZOLIDIN-4-ONE", "inchikey": "GVMPFSNAYGVKTQ-FJUUSQFESA-N", "inchi": "InChI=1S/C19H11N5O5S2/c20-18-22(17(25)16(31-18)9-12-3-1-2-4-15(12)24(28)29)19-21-14(10-30-19)11-5-7-13(8-6-11)23(26)27/h1-10,20H/b16-9-,20-18?", "smiles": "[O-][N+](=O)c1ccc(cc1)c2csc(n2)N3C(=N)S\\C(=C/c4ccccc4[N+](=O)[O-])\\C3=O"}, {"compound_id": 3228025, "pref_name": "5-CHLOROINDOLINE", "inchikey": "YMCIVAPEOZDEGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2", "smiles": "Clc1ccc2NCCc2c1"}, {"compound_id": 3432525, "pref_name": "TRICLOPYR", "inchikey": "REEQLXCGVXDJSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)", "smiles": "OC(=O)COc1nc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3436467, "pref_name": "2-{2-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]ETHOXY}BENZAMIDE", "inchikey": "AGBBKKDWHJFKEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-25-19-9-5-3-7-17(19)23-12-10-22(11-13-23)14-15-26-18-8-4-2-6-16(18)20(21)24/h2-9H,10-15H2,1H3,(H2,21,24)", "smiles": "COc1ccccc1N2CCN(CCOc3ccccc3C(=O)N)CC2"}, {"compound_id": 3244655, "pref_name": "BENZENAMINE, 4,4'-ETHENYLIDENEBIS[N,N-DIMETHYL-", "inchikey": "HBWITNNIJDLPLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2/c1-14(15-6-10-17(11-7-15)19(2)3)16-8-12-18(13-9-16)20(4)5/h6-13H,1H2,2-5H3", "smiles": "CN(C)c1ccc(cc1)C(=C)c1ccc(cc1)N(C)C"}, {"compound_id": 3254569, "pref_name": "FLUOMETURON", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)", "smiles": "CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 3442239, "pref_name": "N-(4-METHOXYPHENYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "CSRDRRIAJBLMPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3O/c1-12-10-17(13-4-3-5-14(11-13)19(20,21)22)18(25-24-12)23-15-6-8-16(26-2)9-7-15/h3-11H,1-2H3,(H,23,25)", "smiles": "COc1ccc(Nc2nnc(C)cc2c3cccc(c3)C(F)(F)F)cc1"}, {"compound_id": 3255722, "pref_name": "MONURON", "inchikey": "BMLIZLVNXIYGCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)", "smiles": "CN(C)C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3231518, "pref_name": "SODIUM 3-(5-HYDROXY-3-METHYL-1-PHENYLPYRAZOL-4-YLAZO)-5-CHLORO-2-HYDROXYBENZENESULPHONATE", "inchikey": "UIHSFHZXSZHNKF-UHFFFAOYSA-M", "inchi": "InChI=1/C16H13ClN4O5S.Na/c1-9-14(16(23)21(20-9)11-5-3-2-4-6-11)19-18-12-7-10(17)8-13(15(12)22)27(24,25)26;/h2-8,22-23H,1H3,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=C(Cl)C=C(N=NC2=C(O)N(N=C2C)C=3C=CC=CC3)C1O"}, {"compound_id": 3448833, "pref_name": "(2R,3S,3AS,5S,9BR)-2,5-DIETHYL-3-(2-FLUOROBENZYLOXY)-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "ZUIHWROEKOMNDU-MNVIUDHYSA-N", "inchi": "InChI=1S/C22H25FO3/c1-3-18-15-10-6-7-11-16(15)20-22(25-18)21(19(4-2)26-20)24-13-14-9-5-8-12-17(14)23/h5-12,18-22H,3-4,13H2,1-2H3/t18-,19+,20+,21-,22-/m0/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](O[C@@H](CC)c3ccccc23)[C@H]1OCc4ccccc4F"}, {"compound_id": 3203145, "pref_name": "4-IODOPHENYLACETIC ACID", "inchikey": "FJSHTWVDFAUNCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7IO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)Cc1ccc(I)cc1"}, {"compound_id": 3233992, "pref_name": "ETHYLENE GLYCOL MONOMONTANATE", "inchikey": "MORHMXPGPOPWQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30(32)33-29-28-31/h31H,2-29H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCO"}, {"compound_id": 3432220, "pref_name": "SID26661530 ", "inchikey": "XZQDEJNZYKZZER-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26N2.BrH/c1-2-3-4-5-6-7-8-9-12-17-13-10-15(16)11-14-17;/h10-11,13-14,16H,2-9,12H2,1H3;1H", "smiles": "Br.CCCCCCCCCCN1C=CC(=N)C=C1"}, {"compound_id": 3208937, "pref_name": "2,4-DICHLORO-3-HYDROXYBUTYRALDEHYDE", "inchikey": "UYQSFAFDOTVORC-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6Cl2O2/c5-1-4(8)3(6)2-7/h2-4,8H,1H2", "smiles": "O=CC(Cl)C(O)CCl"}, {"compound_id": 3237642, "pref_name": "N-[N-[(BENZYLOXY)CARBONYL]GLYCYL]-L-VALINE", "inchikey": "RQLYPCLOROQBGI-ZDUSSCGKSA-N", "inchi": "InChI=1/C15H20N2O5/c1-10(2)13(14(19)20)17-12(18)8-16-15(21)22-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)", "smiles": "O=C(OCC=1C=CC=CC1)NCC(=O)NC(C(=O)O)C(C)C"}, {"compound_id": 2124717, "pref_name": "NADOLOL", "inchikey": "VWPOSFSPZNDTMJ-UCWKZMIHSA-N", "inchi": "InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1", "smiles": "CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2"}, {"compound_id": 3445056, "pref_name": "4-METHYL-N-(3,3-DIETHYL-4,5-DIHYDRO-2-OXOFURAN-5-YL)ETHYL BENZAMIDE", "inchikey": "UDUQLLHSRBTKNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO3/c1-4-18(5-2)12-15(22-17(18)21)10-11-19-16(20)14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,20)", "smiles": "CCC1(CC)CC(CCNC(=O)c2ccc(C)cc2)OC1=O"}, {"compound_id": 3241548, "pref_name": "RIDOGREL", "inchikey": "GLLPUTYLZIKEGF-HAVVHWLPSA-N", "inchi": "InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+", "smiles": "O=C(O)CCCCO/N=C(/c1cccnc1)c1cccc(C(F)(F)F)c1"}, {"compound_id": 3255444, "pref_name": "3-(2-ALLYLPHENOXY)PROPANE-1,2-DIOL", "inchikey": "NRIXNDFJJSOBCR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O3/c1-2-5-10-6-3-4-7-12(10)15-9-11(14)8-13/h2-4,6-7,11,13-14H,1,5,8-9H2", "smiles": "OCC(O)COC=1C=CC=CC1CC=C"}, {"compound_id": 3245067, "pref_name": "ETIOCHOLANOLONE GLUCURONIDE", "inchikey": "VFUIRAVTUVCQTF-SDHZCXLISA-N", "inchi": "InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1", "smiles": "C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O"}, {"compound_id": 3253199, "pref_name": "CHLORO(3-CHLOROPROPYL)DIMETHYLSILANE", "inchikey": "BJLJNLUARMMMLW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12Cl2Si/c1-8(2,7)5-3-4-6/h3-5H2,1-2H3", "smiles": "ClCCC[Si](Cl)(C)C"}, {"compound_id": 3250692, "pref_name": "4-PENTYNOIC ACID", "inchikey": "MLBYLEUJXUBIJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)", "smiles": "[O-]C(=O)CCC#C"}, {"compound_id": 3457732, "pref_name": "4-(4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-((HYDROXYIMINO)METHYL)PYRIMIDIN-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "JPMKZYFDSNDPCM-UFFVCSGVSA-N", "inchi": "InChI=1S/C18H24N6O4S/c19-16-15(10-21-25)17(28-11-12-4-2-1-3-5-12)24-18(23-16)22-13-6-8-14(9-7-13)29(20,26)27/h6-10,12,25H,1-5,11H2,(H2,20,26,27)(H3,19,22,23,24)/b21-10+", "smiles": "Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nc(OCC3CCCCC3)c1\\C=N\\O"}, {"compound_id": 2321550, "pref_name": "YM-543", "inchikey": "AGJJCLBOHJQGFA-ZQGJOIPISA-N", "inchi": "InChI=1S/C23H24O6/c24-12-19-20(26)21(27)22(28)23(29-19)17-11-13(6-7-18(17)25)8-14-9-15-4-2-1-3-5-16(15)10-14/h1-7,9-11,19-28H,8,12H2/t19-,20-,21+,22-,23+/m1/s1", "smiles": "OC[C@H]1O[C@@H](c2cc(Cc3cc4cccccc-4c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3207771, "pref_name": "2-METHYLPROPYL GLUCOSINOLATE", "inchikey": "SKLKAEFXBVWMJP-ZHVGPZTNSA-N", "inchi": "InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1", "smiles": "CC(C)CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3201489, "pref_name": "1-(2-SULPHONATOETHYL)PYRIDINIUM", "inchikey": "WXNLLEDALLWEDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "O=S(=O)([O-])CC[N+]=1C=CC=CC1"}, {"compound_id": 3456939, "pref_name": "5-((2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(METHOXY)METHYL)-3-METHYL-4,5-DIHYDROISOXAZOLE", "inchikey": "NSLZEGLDZPHVFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO3/c1-14-9-10-15(2)19(11-14)24-13-17-7-5-6-8-18(17)21(23-4)20-12-16(3)22-25-20/h5-11,20-21H,12-13H2,1-4H3", "smiles": "COC(C1CC(=NO1)C)c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3442656, "pref_name": "2-AMINO-4-(2-CHLORO-6-METHOXYQUINOLIN-3-YL)-6-(PHENYLSULFANYL)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "APZJMVJPRKSXQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14ClN5OS/c1-30-14-7-8-19-13(9-14)10-16(21(24)28-19)20-17(11-25)22(27)29-23(18(20)12-26)31-15-5-3-2-4-6-15/h2-10H,1H3,(H2,27,29)", "smiles": "COc1ccc2nc(Cl)c(cc2c1)c3c(C#N)c(N)nc(Sc4ccccc4)c3C#N"}, {"compound_id": 3455833, "pref_name": "2-(4-CHLOROPHENOXY)-1-(2,2-DIMETHYL-5-(PHENYLAMINO)-1,3,4-THIADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "MKCMZYJUSXAXSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O2S/c1-18(2)22(16(23)12-24-15-10-8-13(19)9-11-15)21-17(25-18)20-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,20,21)", "smiles": "CC1(C)SC(=NN1C(=O)COc2ccc(Cl)cc2)Nc3ccccc3"}, {"compound_id": 3228017, "pref_name": "N-METHYLVINYLAMINE", "inchikey": "HGUZQMQXAHVIQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7N/c1-3-4-2/h3-4H,1H2,2H3", "smiles": "CNC=C"}, {"compound_id": 3226415, "pref_name": "4-METHYLPYRIDINE-2,6-DICARBOXYLIC ACID", "inchikey": "JBEZLFAVOCTFPU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7NO4/c1-4-2-5(7(10)11)9-6(3-4)8(12)13/h2-3H,1H3,(H,10,11)(H,12,13)", "smiles": "O=C(O)C=1N=C(C=C(C1)C)C(=O)O"}, {"compound_id": 2319680, "pref_name": "SULFABENZAMIDE", "inchikey": "PBCZLFBEBARBBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)", "smiles": "Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1"}, {"compound_id": 3193554, "pref_name": "ETHYL 2-[4-(1-HYDROXYETHYL)PHENOXY]ISOBUTYRATE", "inchikey": "YDTWAGLILFSFFY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O4/c1-5-17-13(16)14(3,4)18-12-8-6-11(7-9-12)10(2)15/h6-10,15H,5H2,1-4H3", "smiles": "O=C(OCC)C(OC1=CC=C(C=C1)C(O)C)(C)C"}, {"compound_id": 3221281, "pref_name": "BENZENETHIOL, 2,6-DIMETHYL-", "inchikey": "QCLJODDRBGKIRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3", "smiles": "Cc1cccc(C)c1[S-]"}, {"compound_id": 2319132, "pref_name": "LUMINESPIB", "inchikey": "NDAZATDQFDPQBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)", "smiles": "CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1"}, {"compound_id": 3443097, "pref_name": "2-[N-(6-METHYLBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "GLZYZXOLRUBKPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5O2S/c1-14-4-5-16-17(13-14)28-20(22-16)23-18-15(3-2-6-21-18)19(27)25-9-7-24(8-10-25)11-12-26/h2-6,13,26H,7-12H2,1H3,(H,21,22,23)", "smiles": "Cc1ccc2nc(Nc3ncccc3C(=O)N4CCN(CCO)CC4)sc2c1"}, {"compound_id": 3435875, "pref_name": "6-BROMO-3-(4-(3-CHLORO-2-(2-NITROPHENYL)-4-OXOAZETIDIN-1-YL)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "JCYKJXXKGWVVNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H23BrCl3N5O4/c37-21-12-17-29-25(19-21)35(46)43(31(41-29)18-20-6-1-3-10-28(20)42-33-26(38)8-5-9-27(33)39)22-13-15-23(16-14-22)44-34(32(40)36(44)47)24-7-2-4-11-30(24)45(48)49/h1-17,19,32,34,42H,18H2", "smiles": "[O-][N+](=O)c1ccccc1C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl"}, {"compound_id": 3215856, "pref_name": "CYCLOHEXANECARBOXYLIC ACID", "inchikey": "NZNMSOFKMUBTKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)", "smiles": "OC(=O)C1CCCCC1"}, {"compound_id": 3211160, "pref_name": "1-(PERFLUOROHEXYL)OCTANE", "inchikey": "WRYIIOKOQSICTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-8H2,1H3", "smiles": "FC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCC"}, {"compound_id": 3443078, "pref_name": "4-METHYL-N-((4-OXO-4H-QUINAZOLIN-3-YL)CARBONYL)BENZENESULFONAMIDE", "inchikey": "YYVMOWDTPXDEOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O4S/c1-11-6-8-12(9-7-11)24(22,23)18-16(21)19-10-17-14-5-3-2-4-13(14)15(19)20/h2-10H,1H3,(H,18,21)", "smiles": "Cc1ccc(cc1)S(=O)(=O)NC(=O)N2C=Nc3ccccc3C2=O"}, {"compound_id": 3248011, "pref_name": "FLUOROCARBON FC 70", "inchikey": "AQZYBQIAUSKCCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15F33N/c16-1(17,4(22,23)10(34,35)36)7(28,29)13(43,44)49(14(45,46)8(30,31)2(18,19)5(24,25)11(37,38)39)15(47,48)9(32,33)3(20,21)6(26,27)12(40,41)42", "smiles": "FC(C(C(C(C(N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3198666, "pref_name": "[D-LEU1,ADMADDA5]MC\u2010LHAR", "inchikey": "GZTFDRHWSWDGLX-COJYQKBUSA-N", "inchi": "InChI=1S/C54H82N10O13/c1-29(2)25-41-50(71)62-42(26-30(3)4)51(72)63-45(53(75)76)34(8)47(68)59-39(19-15-16-24-57-54(55)56)49(70)58-38(21-20-31(5)27-32(6)43(77-36(10)65)28-37-17-13-12-14-18-37)33(7)46(67)60-40(52(73)74)22-23-44(66)64(11)35(9)48(69)61-41/h12-14,17-18,20-21,27,29-30,32-34,38-43,45H,9,15-16,19,22-26,28H2,1-8,10-11H3,(H,58,70)(H,59,68)(H,60,67)(H,61,69)(H,62,71)(H,63,72)(H,73,74)(H,75,76)(H4,55,56,57)/b21-20+,31-27+/t32-,33-,34-,38-,39-,40+,41+,42-,43-,45+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC(C)=O)CC2=CC=CC=C2)NC([C@H](CCCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3452467, "pref_name": "6-(MORPHOLIN-4-YLMETHYL)-4-(MORPHOLINO-4-YL)-1-PHENYL-1HPYRAZOLO[3,4-D]PYRIMIDINE", "inchikey": "BBVRJAAPGMOVLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N6O2/c1-2-4-16(5-3-1)26-20-17(14-21-26)19(25-8-12-28-13-9-25)22-18(23-20)15-24-6-10-27-11-7-24/h1-5,14H,6-13,15H2", "smiles": "C(N1CCOCC1)c2nc(N3CCOCC3)c4cnn(c5ccccc5)c4n2"}, {"compound_id": 3257891, "pref_name": "6-CHLORO-N-CYCLOHEXYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "BOFRFKAQZXMADZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14ClN5/c10-7-13-8(11)15-9(14-7)12-6-4-2-1-3-5-6/h6H,1-5H2,(H3,11,12,13,14,15)", "smiles": "Nc1nc(NC2CCCCC2)nc(Cl)n1"}, {"compound_id": 3455207, "pref_name": "ETHYL 4-(BUTYLAMINO)-6-METHYL-1,3,5-TRIAZINE-2-CARBOXYLATE", "inchikey": "WMEQVRMLJVGITH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O2/c1-4-6-7-12-11-14-8(3)13-9(15-11)10(16)17-5-2/h4-7H2,1-3H3,(H,12,13,14,15)", "smiles": "CCCCNc1nc(C)nc(n1)C(=O)OCC"}, {"compound_id": 3200516, "pref_name": "HYDROMADINONE", "inchikey": "IMUIZZGKYILUHZ-SCUQKFFVSA-N", "inchi": "InChI=1S/C21H29ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18,25H,4-9,11H2,1-3H3/t14-,15+,16+,18+,19-,20+,21+/m1/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3195055, "pref_name": "TRANS-13-OCTADECENOIC ACID", "inchikey": "BDLLSHRIFPDGQB-AATRIKPKSA-N", "smiles": "CCCC/C=C/CCCCCCCCCCCC(O)=O"}, {"compound_id": 3240626, "pref_name": "POLYETHYLENE GLYCOL (20) HEXADECYL ETHER", "inchikey": "NLMKTBGFQGKQEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H114O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-58-19-21-60-23-25-62-27-29-64-31-33-66-35-37-68-39-41-70-43-45-72-47-49-74-51-53-76-55-56-77-54-52-75-50-48-73-46-44-71-42-40-69-38-36-67-34-32-65-30-28-63-26-24-61-22-20-59-18-16-57/h57H,2-56H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3239424, "pref_name": "N-METHYLNICOTINAMIDE", "inchikey": "ZYVXHFWBYUDDBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)", "smiles": "CNC(=O)C1=CN=CC=C1"}, {"compound_id": 3435517, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DINITROBENZOYL)-2-METHYLBENZOFURAN-4-CARBOHYDRAZIDE", "inchikey": "POIGNFZUCNCLAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4O7/c1-12-8-17-16(6-5-7-18(17)32-12)19(26)22-23(21(2,3)4)20(27)13-9-14(24(28)29)11-15(10-13)25(30)31/h5-11H,1-4H3,(H,22,26)", "smiles": "Cc1oc2cccc(C(=O)NN(C(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])C(C)(C)C)c2c1"}, {"compound_id": 3194384, "pref_name": "1,3,5-TRIAZINE-2,4-DIAMINE, 6,6'-(2-METHYL-1,3-PROPANEDIYL)BIS-", "inchikey": "BZCCQQSAVSKZCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N10/c1-4(2-5-15-7(11)19-8(12)16-5)3-6-17-9(13)20-10(14)18-6/h4H,2-3H2,1H3,(H4,11,12,15,16,19)(H4,13,14,17,18,20)", "smiles": "CC(Cc1nc(N)nc(N)n1)Cc1nc(N)nc(N)n1"}, {"compound_id": 3429762, "pref_name": "1-(1-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)PIPERIDIN-4-YL)PIPERAZINE ", "inchikey": "UTGUYHARYZFXKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29BrClN3O/c24-20-3-6-23(29-17-18-1-4-21(25)5-2-18)19(15-20)16-27-11-7-22(8-12-27)28-13-9-26-10-14-28/h1-6,15,22,26H,7-14,16-17H2", "smiles": "Clc1ccc(COc2ccc(Br)cc2CN3CCC(CC3)N4CCNCC4)cc1"}, {"compound_id": 3450857, "pref_name": "4-CHLORO-3-CYCLOPROPYL-1-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "XDHJZRWRZSCHRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClF3N5OS/c1-20-7(5(12)6(19-20)4-2-3-4)8(21)16-10-18-17-9(22-10)11(13,14)15/h4H,2-3H2,1H3,(H,16,18,21)", "smiles": "Cn1nc(C2CC2)c(Cl)c1C(=O)Nc3nnc(s3)C(F)(F)F"}, {"compound_id": 3261767, "pref_name": "QUATERPHENYL", "inchikey": "OWPJBAYCIXEHFA-UHFFFAOYSA-N", "inchi": "InChI=1/C24H18/c1-3-9-19(10-4-1)21-13-7-15-23(17-21)24-16-8-14-22(18-24)20-11-5-2-6-12-20/h1-18H", "smiles": "C=1C=CC(=CC1)C=2C=CC=C(C2)C3=CC=CC(=C3)C=4C=CC=CC4"}, {"compound_id": 3251918, "pref_name": "PHALLISIN", "inchikey": "SRDQDZSLNAKOIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H48N8O12S/c1-15-27(48)38-22-9-20-19-6-4-5-7-21(19)41-33(20)56-12-24(34(54)43-11-18(47)8-25(43)31(52)37-15)40-32(53)26(17(3)46)42-28(49)16(2)36-30(51)23(39-29(22)50)10-35(55,13-44)14-45/h4-7,15-18,22-26,41,44-47,55H,8-14H2,1-3H3,(H,36,51)(H,37,52)(H,38,48)(H,39,50)(H,40,53)(H,42,49)", "smiles": "CC(O)C1N=C(O)C(C)N=C(O)C(CC(O)(CO)CO)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C1O)C(=O)N1CC(O)CC1C(O)=NC(C)C(O)=N2"}, {"compound_id": 3249271, "pref_name": "DISODIUM 6-HYDROXY-5-[(E)-(2-METHOXY-5-METHYL-4-SULFONATOPHENYL)DIAZENYL]NAPHTHALENE-2-SULFONATE", "inchikey": "CEZCCHQBSQPRMU-LLIZZRELSA-L", "inchi": "InChI=1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;", "smiles": "[Na+].[Na+].COC1=C(C=C(C)C(=C1)S([O-])(=O)=O)\\N=N\\C1=C2C=CC(=CC2=CC=C1O)S([O-])(=O)=O"}, {"compound_id": 3437047, "pref_name": "7H-3-ETHYL-6-PHENYL-7-ISO-PROPOXY-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "MSNQOVSCEGEHSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4OS/c1-4-12-16-17-15-19(12)18-13(11-8-6-5-7-9-11)14(21-15)20-10(2)3/h5-10,14H,4H2,1-3H3", "smiles": "CCc1nnc2SC(OC(C)C)C(=Nn12)c3ccccc3"}, {"compound_id": 3432055, "pref_name": "SID56462829 ", "inchikey": "PUSQABHGLQMVTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClNO/c16-13-8-6-11(7-9-13)14-10-15(18-17-14)12-4-2-1-3-5-12/h1-10H", "smiles": "Clc1ccc(cc1)c2cc(on2)c3ccccc3"}, {"compound_id": 3223695, "pref_name": "1,4-DIBENZYLBENZENE", "inchikey": "LTGXPINWZFIICV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-14H,15-16H2", "smiles": "C(c1ccccc1)c1ccc(Cc2ccccc2)cc1"}, {"compound_id": 2322142, "pref_name": "DITHIAZANINE IODIDE", "inchikey": "MNQDKWZEUULFPX-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]"}, {"compound_id": 3450701, "pref_name": "N'-(2,4,6-TRIMETHOXYBENZYLIDENE)-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "QRXSGTYCHZRXLV-MYKKPKGFSA-N", "inchi": "InChI=1S/C22H20N4O4/c1-28-13-8-20(29-2)16(21(9-13)30-3)11-24-26-22(27)18-10-15-14-6-4-5-7-17(14)25-19(15)12-23-18/h4-12,25H,1-3H3,(H,26,27)/b24-11-", "smiles": "COc1cc(OC)c(\\C=N/NC(=O)c2cc3c(cn2)[nH]c4ccccc34)c(OC)c1"}, {"compound_id": 3247445, "pref_name": "TIZABRIN", "inchikey": "GBNFAIIPJQPAHF-OCKPMXRZSA-N", "inchi": "InChI=1S/C8H15NO3S/c1-5-4-13(12)8(2,3)6(9-5)7(10)11/h5-6,9H,4H2,1-3H3,(H,10,11)/t5-,6+,13?/m1/s1", "smiles": "C[C@@H]1C[S](=O)C(C)(C)[C@@H](N1)C(O)=O"}, {"compound_id": 3194906, "pref_name": "DIETHYL ETHER--BORON TRIFLUORIDE", "inchikey": "MZTVMRUDEFSYGQ-UHFFFAOYSA-N", "smiles": "CC[O+](CC)[B-](F)(F)F"}, {"compound_id": 3258243, "pref_name": "3,6-DIAMINO-9-(2-CARBOXYPHENYL)XANTHYLIUM CHLORIDE", "inchikey": "VDOWACIWFRCYML-UHFFFAOYSA-M", "inchi": "InChI=1/C20H14N2O3.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10H,21-22H2;1H", "smiles": "[Cl-].O=C(O)C=1C=CC=CC1C=2C=3C=CC(N)=CC3[O+]=C4C=C(N)C=CC42"}, {"compound_id": 3240505, "pref_name": "CERIUM OXIDE, (CE2O3)", "inchikey": "BMMGVYCKOGBVEV-UHFFFAOYSA-N", "inchi": "InChI=1S/2Ce.3O", "smiles": "O=[Ce]O[Ce]=O"}, {"compound_id": 3432507, "pref_name": "HYPOLAETIN", "inchikey": "ASOIXDIITRKTOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H", "smiles": "Oc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)c(O)c3O2"}, {"compound_id": 2124391, "pref_name": "ITRACONAZOLE", "inchikey": "VHVPQPYKVGDNFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3", "smiles": "CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O"}, {"compound_id": 3227046, "pref_name": "1,6-HEXANEDIOL", "inchikey": "XXMIOPMDWAUFGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2", "smiles": "OCCCCCCO"}, {"compound_id": 3452402, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-9A,11A-DIMETHYL-1-(MORPHOLINE-4-CARBONYL)-3,3A,3B,4,5,8,9,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDIN-7(2H)-ONE", "inchikey": "ACOCIZXLRWIONJ-XEAGOBSMSA-N", "inchi": "InChI=1S/C23H34N2O3/c1-22-8-6-18-16(14-24-20-13-15(26)5-7-23(18,20)2)17(22)3-4-19(22)21(27)25-9-11-28-12-10-25/h13,16-19,24H,3-12,14H2,1-2H3/t16-,17-,18-,19+,22-,23+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)N5CCOCC5"}, {"compound_id": 3457990, "pref_name": "1-(2'-HYDROXY-4',6'-DIISOPRENYLOXY)PHENYL)-3-(NAPHTHALEN-2-YL)PROP-2-EN-1-ONE", "inchikey": "BFTVWYJDMKJAET-OUKQBFOZSA-N", "inchi": "InChI=1S/C28H28O4/c1-19(2)14-15-31-27-17-23(32-18-20(3)4)16-26(30)28(27)25(29)13-12-22-10-7-9-21-8-5-6-11-24(21)22/h5-14,16-18,30H,15H2,1-4H3/b13-12+", "smiles": "CC(=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)\\C=C\\c2cccc3ccccc23)C"}, {"compound_id": 3453688, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-1-O-TOLYLETHYL OXIME", "inchikey": "DYSNIXZWURMVKD-GFUUNDCYSA-N", "inchi": "InChI=1S/C22H24N4O2/c1-16-9-5-7-11-19(16)17(2)28-24-15-18-10-6-8-12-20(18)21(25-27-4)22-23-13-14-26(22)3/h5-15,17H,1-4H3/b24-15+,25-21+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OC(C)c2ccccc2C)\\c3nccn3C"}, {"compound_id": 3228874, "pref_name": "TETRATRIACONTYL ACRYLATE", "inchikey": "IHKUWVHBYSSFMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H72O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-37(38)4-2/h4H,2-3,5-36H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3448553, "pref_name": "ZOPFIELLIN", "inchikey": "GCIBWNXPVPSROH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O7/c1-3-5-7-12-9-10-13-14(20(25)28-19(13)24)11-15(16(23)8-6-4-2)18-17(12)21(26)29-22(18)27/h12,15-16,23H,3-11H2,1-2H3", "smiles": "CCCCC(O)C1CC2=C(CCC(CCCC)C3=C1C(=O)OC3=O)C(=O)OC2=O"}, {"compound_id": 3255646, "pref_name": "3-(DIMETHYLAMINO)CYCLOHEX-2-EN-1-ONE", "inchikey": "LLNZJTODFKRLIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO/c1-9(2)7-4-3-5-8(10)6-7/h6H,3-5H2,1-2H3", "smiles": "CN(C)C1=CC(=O)CCC1"}, {"compound_id": 3236317, "pref_name": "ALPHA-OXOFURAN-2-ACETAMIDE", "inchikey": "NXZIOYYELLCYTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO3/c7-6(9)5(8)4-2-1-3-10-4/h1-3H,(H2,7,9)", "smiles": "NC(=O)C(=O)c1ccco1"}, {"compound_id": 3444331, "pref_name": 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"InChI=1S/C12H18O/c1-9-5-10(8-13)7-11(6-9)12(2,3)4/h5-7,13H,8H2,1-4H3", "smiles": "Cc1cc(CO)cc(c1)C(C)(C)C"}, {"compound_id": 3240316, "pref_name": "URANYL ZINC ACETATE", "inchikey": "OMQBDYKABRALTC-UHFFFAOYSA-J", "inchi": "InChI=1S/4C2H4O2.Zn/c4*1-2(3)4;/h4*1H3,(H,3,4);/q;;;;+4/p-4", "smiles": "O=[U]=O.CC(=O)O[Zn](OC(C)=O)(OC(C)=O)OC(C)=O"}, {"compound_id": 3256070, "pref_name": "N,N-DIETHYL-2H-PERFLUOROPROPANAMINE", "inchikey": "BNTFCVMJHBNJAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11F6N/c1-3-14(4-2)7(12,13)5(8)6(9,10)11/h5H,3-4H2,1-2H3", "smiles": "CCN(CC)C(F)(F)C(F)C(F)(F)F"}, {"compound_id": 3199326, "pref_name": "1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRYL 4-METHOXYBENZENESULPHONATE", "inchikey": "FAYSAYVCKNLINZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO7S/c1-28-11-6-8-12(9-7-11)30(26,27)29-16-10-15(23)17-18(19(16)22)21(25)14-5-3-2-4-13(14)20(17)24/h2-10,23H,22H2,1H3", "smiles": "COc1ccc(cc1)S(=O)(=O)Oc1cc(O)c2C(=O)c3c(cccc3)C(=O)c2c1N"}, {"compound_id": 3210340, "pref_name": "TP_4720", "inchikey": "XYPGMTJYUVGKGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Cl2NO2/c10-4-1-2-12-6-3-5(11)8(13)9(14)7(4)6/h1-3,13-14H", "smiles": "Oc1c(Cl)cc2nccc(Cl)c2c1O"}, {"compound_id": 3433020, "pref_name": "4-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-1-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)-1,4-DINITROBUT-3-EN-2-OL", "inchikey": "WECIJYLCKBXWLV-CFDPHTCUSA-N", "inchi": "InChI=1S/C22H22Cl2N8O5/c23-18-3-1-14(10-27-18)12-29-7-5-25-21(29)16(31(34)35)9-17(33)20(32(36)37)22-26-6-8-30(22)13-15-2-4-19(24)28-11-15/h1-4,9-11,17,26,33H,5-8,12-13H2/b16-9+,22-20-", "smiles": "OC(\\C=C(/C1=NCCN1Cc2ccc(Cl)nc2)\\[N+](=O)[O-])\\C(=C\\3/NCCN3Cc4ccc(Cl)nc4)\\[N+](=O)[O-]"}, {"compound_id": 3242103, "pref_name": "FURO(3,4-B)PYRAZINE-5,7-DIONE", "inchikey": "AWJWCTOOIBYHON-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2N2O3/c9-5-3-4(6(10)11-5)8-2-1-7-3/h1-2H", "smiles": "O=C1OC(=O)c2nccnc12"}, {"compound_id": 3224521, "pref_name": "2,6-HEPTANEDIONE", "inchikey": "VAIFYHGFLAPCON-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-5H2,1-2H3", "smiles": "CC(=O)CCCC(=O)C"}, {"compound_id": 3234247, "pref_name": "PENTAETHYLENE GLYCOL MONODODECYL ETHER", "inchikey": "LAPRIVJANDLWOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2126266, "pref_name": "CISATRACURIUM", "inchikey": "YXSLJKQTIDHPOT-LJCJQEJUSA-N", "inchi": "InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m1/s1", "smiles": "COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC"}, {"compound_id": 3438718, "pref_name": "N-[(E)-1-(1H-BENZIMIDAZOL-2-YL)-2-(2-CHLOROPHENYL)VINYL]BENZAMIDE", "inchikey": "VSOLNQCYYIFZJO-XSFVSMFZSA-N", "inchi": "InChI=1S/C22H16ClN3O/c23-17-11-5-4-10-16(17)14-20(26-22(27)15-8-2-1-3-9-15)21-24-18-12-6-7-13-19(18)25-21/h1-14H,(H,24,25)(H,26,27)/b20-14+", "smiles": "Clc1ccccc1\\C=C(\\NC(=O)c2ccccc2)/c3nc4ccccc4[nH]3"}, {"compound_id": 3247217, "pref_name": "TRIHEXYL BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "MXHBQKVKHGQWRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H42O6/c1-4-7-10-13-18-31-25(28)22-16-17-23(26(29)32-19-14-11-8-5-2)24(21-22)27(30)33-20-15-12-9-6-3/h16-17,21H,4-15,18-20H2,1-3H3", "smiles": "CCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)c(c1)C(=O)OCCCCCC"}, {"compound_id": 3201895, "pref_name": "4'-PROPYL-1,1'-BI(CYCLOHEXYL)-4-CARBALDEHYDE", "inchikey": "MDRULEIRSQHRHT-BIAGXBKMSA-N", "inchi": "InChI=1S/C16H28O/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h12-16H,2-11H2,1H3/t13-,14-,15-,16-", "smiles": "CCC[C@H]1CC[C@@H](CC1)[C@H]1CC[C@@H](CC1)C=O"}, {"compound_id": 3262063, "pref_name": "2,6-DIMETHYLPYRIDINE", "inchikey": "OISVCGZHLKNMSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3", "smiles": "CC1=CC=CC(C)=N1"}, {"compound_id": 3447767, "pref_name": "ETHYL 5-ETHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENECARBAMATE", "inchikey": "GFWWUSREHXDWDG-CPNJWEJPSA-N", "inchi": "InChI=1S/C15H15F3N2O2S/c1-3-12-9-20(13(23-12)19-14(21)22-4-2)11-7-5-6-10(8-11)15(16,17)18/h5-9H,3-4H2,1-2H3/b19-13+", "smiles": "CCOC(=O)\\N=C/1\\SC(=CN1c2cccc(c2)C(F)(F)F)CC"}, {"compound_id": 3445954, "pref_name": "5-((4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBONYLOXY)PENTANOIC ACID", "inchikey": "LMWOHFRJBVLSGA-XPWYKWPQSA-N", "inchi": 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"O=C(N(C)C(C(N[C@H](C)C1=O)=O)=C)CC[C@H](C(OC)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3441387, "pref_name": "1-ALLYLOXY-2-METHOXYBENZENE", "inchikey": "KWRBXILMRLLABD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-8-12-10-7-5-4-6-9(10)11-2/h3-7H,1,8H2,2H3", "smiles": "COc1ccccc1OCC=C"}, {"compound_id": 3430358, "pref_name": "4-(4-(BENZYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL)BENZENESULFONAMIDE ", "inchikey": "QKPDZHTWIAMWIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15F3N4O2S/c19-18(20,21)15-10-16(23-11-12-4-2-1-3-5-12)25-17(24-15)13-6-8-14(9-7-13)28(22,26)27/h1-10H,11H2,(H2,22,26,27)(H,23,24,25)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2nc(NCc3ccccc3)cc(n2)C(F)(F)F"}, {"compound_id": 2324449, "pref_name": "CLN-081", "inchikey": "MKCYPWYURWOKST-INIZCTEOSA-N", "inchi": "InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1", "smiles": "C=CC(=O)N[C@H]1C=C(C)c2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n2C1"}, {"compound_id": 3211436, "pref_name": "1-PENTANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,5-UNDECAFLUORO-N-METHYL-", "inchikey": "BKKNDZBSSSAGIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4F11NO2S/c1-18-21(19,20)6(16,17)4(11,12)2(7,8)3(9,10)5(13,14)15/h18H,1H3", "smiles": "CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3232299, "pref_name": "1-(DICHLOROACETYL)-1,2,3,4-TETRAHYDROQUINOLIN-6-OL", "inchikey": "OMZBOXOCCLZODD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11Cl2NO2/c12-10(13)11(16)14-5-1-2-7-6-8(15)3-4-9(7)14/h3-4,6,10,15H,1-2,5H2", "smiles": "Oc1cc2c(cc1)N(CCC2)C(=O)C(Cl)Cl"}, {"compound_id": 3443389, "pref_name": "(7BR,10AR)-TETRADECAHYDRO-1H-CYCLOPENTA[B][1,4]DIAZEPINO[6,7,1-HI]INDOLE", "inchikey": "QBXWFBUGZQGGDY-MVYYYWNGSA-N", "inchi": "InChI=1S/C14H24N2/c1-3-10-9-15-7-8-16-13-6-2-4-11(13)12(5-1)14(10)16/h10-15H,1-9H2/t10?,11-,12?,13-,14?/m1/s1", "smiles": "C1CC2CNCCN3[C@@H]4CCC[C@@H]4C(C1)C23"}, {"compound_id": 3245369, "pref_name": ".ALPHA.,.ALPHA.-DIMETHYLBENZYL PROPYL ETHER", "inchikey": "PLWOFDYJSDGEAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-4-10-13-12(2,3)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3", "smiles": "CCCOC(C)(C)c1ccccc1"}, {"compound_id": 3439294, "pref_name": "3-(3,4-DIMETHOXYPHENYL)-1-(NAPHTHALEN-1-YL)PROP-2-EN-1-ONE", "inchikey": "SWGANARTVNJICR-ZRDIBKRKSA-N", "inchi": "InChI=1S/C21H18O3/c1-23-20-13-11-15(14-21(20)24-2)10-12-19(22)18-9-5-7-16-6-3-4-8-17(16)18/h3-14H,1-2H3/b12-10+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccc3ccccc23)cc1OC"}, {"compound_id": 3197201, "pref_name": "BENZENEACETIC ACID, .ALPHA.,.ALPHA.'-(1,2-ETHANEDIYLDIIMINO)BIS[2-HYDROXY-", "inchikey": "PZZHMLOHNYWKIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)", "smiles": "OC(=O)C(NCCNC(C(O)=O)c1ccccc1O)c1ccccc1O"}, {"compound_id": 3432316, "pref_name": "4-(4-CHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "DWGWNNCHJPKZNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClN2S/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)", "smiles": "Nc1nc(cs1)c2ccc(Cl)cc2"}, {"compound_id": 2125349, "pref_name": "TAFAMIDIS MEGLUMINE", "inchikey": "DQJDBUPLRMRBAB-WZTVWXICSA-N", "inchi": "InChI=1S/C14H7Cl2NO3.C7H17NO5/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-6H,(H,18,19);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1"}, {"compound_id": 3454556, "pref_name": "(S)-N-(3-METHOXY-4-(PENT-2-YNYLOXY)PHENETHYL)-2-(METHYLSULFONAMIDO)PROPANAMIDE", "inchikey": "XQGRUDHUGGVFEM-AWEZNQCLSA-N", "inchi": "InChI=1S/C18H26N2O5S/c1-5-6-7-12-25-16-9-8-15(13-17(16)24-3)10-11-19-18(21)14(2)20-26(4,22)23/h8-9,13-14,20H,5,10-12H2,1-4H3,(H,19,21)/t14-/m0/s1", "smiles": "CCC#CCOc1ccc(CCNC(=O)[C@H](C)NS(=O)(=O)C)cc1OC"}, {"compound_id": 3241223, "pref_name": "[(2-HYDROXYETHYL)AMINO]PHENYLMERCURY ACETATE", "inchikey": "JKDGLOZFFSHVDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5.C4H8NO2.Hg/c1-2-4-6-5-3-1;1-4(6)7-3-2-5;/h1-5H;5H,2-3H2,1H3;/q;-1;+1/rC10H13HgNO2/c1-9(13)14-8-7-12-11-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3", "smiles": "CC(=O)OCCN[Hg]c1ccccc1"}, {"compound_id": 3219362, "pref_name": "BUTYL (E,E)-HEXA-2,4-DIENOATE", "inchikey": "SCVZKPKDMFXESQ-VSAQMIDASA-N", "inchi": "InChI=1/C10H16O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5,7-8H,4,6,9H2,1-2H3", "smiles": "O=C(OCCCC)C=CC=CC"}, {"compound_id": 3202922, "pref_name": "ETHYL 2,4-DIMETHYL-1,3-DIOXOLANE-2-ACETATE", "inchikey": "GSIXJEIRJVOUFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3", "smiles": "CCOC(=O)CC1(C)OCC(C)O1"}, {"compound_id": 3428597, "pref_name": "4-[1-(1-ETHYNYL)-2-(4-HYDROXYPHENYL)-3-BUTYNYL]PHENOL ", "inchikey": "SNPIZVSBDKYJEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h1-2,5-12,17-20H", "smiles": "Oc1ccc(cc1)C(C#C)C(C#C)c2ccc(O)cc2"}, {"compound_id": 3428448, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-3-(4-METHOXY-BENZYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "XXVDCPDIODZRFL-USHMODERSA-N", "inchi": "InChI=1S/C32H38N4O5/c1-5-7-9-29-33-20-26(35(29)21-23-10-14-25(15-11-23)31(38)41-4)19-28-30(37)34(18-8-6-2)32(39)36(28)22-24-12-16-27(40-3)17-13-24/h10-17,19-20H,5-9,18,21-22H2,1-4H3/b28-19-", "smiles": "CCCCN1C(=O)N(Cc2ccc(OC)cc2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3203793, "pref_name": "NARWEDINE, (+/-)-", "inchikey": "QENVUHCAYXAROT-YOEHRIQHSA-N", "inchi": "InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/m0/s1", "smiles": "COC1=C2O[C@H]3CC(=O)C=C[C@]33CCN(C)CC(C=C1)=C23"}, {"compound_id": 3262012, "pref_name": "ISOPROPYL PROPYL DISULPHIDE", "inchikey": "YCBVTHJPQCNICU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14S2/c1-4-5-7-8-6(2)3/h6H,4-5H2,1-3H3", "smiles": "CCCSSC(C)C"}, {"compound_id": 2127145, "pref_name": "LAROMUSTINE", "inchikey": "PVCULFYROUOVGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)", "smiles": "CNC(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O"}, {"compound_id": 3227961, "pref_name": "3-METHYLPIPERIDINE", "inchikey": "JEGMWWXJUXDNJN-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H13N/c1-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3/t6-/m0/s1", "smiles": "C[C@H]1CCCNC1"}, {"compound_id": 3217064, "pref_name": "PREFENAMATE", "inchikey": "HEHRADPNFJQKEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F3NO2/c1-13(2)10-11-25-18(24)16-8-3-4-9-17(16)23-15-7-5-6-14(12-15)19(20,21)22/h3-10,12,23H,11H2,1-2H3", "smiles": "CC(C)=CCOC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F"}, {"compound_id": 3207156, "pref_name": "CEFUZONAM", "inchikey": "CXHKZHZLDMQGFF-ZSDSSEDPSA-N", "inchi": "InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1", "smiles": "CO/N=C(/c1csc(n1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSc4cnns4)C(=O)O"}, {"compound_id": 3248181, "pref_name": "ACETAMIDE, N-(2-HYDROXY-1-NAPHTHALENYL)-", "inchikey": "ABBNXJIPPYAOSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-8(14)13-12-10-5-3-2-4-9(10)6-7-11(12)15/h2-7,15H,1H3,(H,13,14)", "smiles": "CC(=O)Nc1c(O)ccc2c1cccc2"}, {"compound_id": 3433070, "pref_name": "2,6-DIFLUORO-N-(4-(5-METHYLISOXAZOL-3-YL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "DBDPHFARCUFLJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F2N3O3/c1-10-9-15(23-26-10)11-5-7-12(8-6-11)21-18(25)22-17(24)16-13(19)3-2-4-14(16)20/h2-9H,1H3,(H2,21,22,24,25)", "smiles": "Cc1onc(c1)c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2"}, {"compound_id": 3460361, "pref_name": "2-(9-ETHYL-9H-CARBAZOL-3-YLAMINO)-2-OXOETHYL 4-(2-(DIMETHYLAMINO)ETHYL)PIPERAZINE-1-CARBODITHIOATE", "inchikey": "PRWJVJOPXNMHMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33N5OS2/c1-4-30-22-8-6-5-7-20(22)21-17-19(9-10-23(21)30)26-24(31)18-33-25(32)29-15-13-28(14-16-29)12-11-27(2)3/h5-10,17H,4,11-16,18H2,1-3H3,(H,26,31)", "smiles": "CCn1c2ccccc2c3cc(NC(=O)CSC(=S)N4CCN(CCN(C)C)CC4)ccc13"}, {"compound_id": 3434072, "pref_name": "WILFOSIDE C1GG", "inchikey": "KNGNAGVHOCYPAP-JBWBETJHSA-N", "inchi": "InChI=1S/C68H110O29/c1-30(2)31(3)21-47(72)92-46-27-45-64(9)17-16-38(22-37(64)15-18-67(45,79)68(80)20-19-66(78,36(8)71)65(46,68)10)89-48-23-39(81-11)57(32(4)85-48)93-49-24-40(82-12)58(33(5)86-49)94-50-25-41(83-13)59(34(6)87-50)95-51-26-42(84-14)60(35(7)88-51)96-63-56(77)54(75)61(44(29-70)91-63)97-62-55(76)53(74)52(73)43(28-69)90-62/h15,21,30,32-35,38-46,48-63,69-70,73-80H,16-20,22-29H2,1-14H3/b31-21+/t32-,33+,34-,35+,38+,39+,40+,41+,42-,43-,44-,45-,46-,48+,49+,50+,51+,52-,53+,54-,55-,56-,57-,58-,59-,60+,61-,62+,63+,64+,65-,66+,67+,68-/m1/s1", "smiles": "CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](OC(=O)\\C=C(/C)\\C(C)C)[C@]6(C)[C@](O)(CC[C@]6(O)[C@]5(O)CC=C4C3)C(=O)C)O[C@@H](C)[C@H]1O[C@H]7C[C@H](OC)[C@H](O[C@H]8C[C@@H](OC)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](C)O8)[C@@H](C)O7"}, {"compound_id": 3233039, "pref_name": "[4-[2-(DIETHYLAMINO)ETHOXY]-2-HYDROXYPHENYL] (4-METHYLPHENYL) KETONE HYDROCHLORIDE", "inchikey": "OQHOMAPBCAZVBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H25NO3.ClH/c1-4-21(5-2)12-13-24-17-10-11-18(19(22)14-17)20(23)16-8-6-15(3)7-9-16;/h6-11,14,22H,4-5,12-13H2,1-3H3;1H", "smiles": "Cl.O=C(C1=CC=C(C=C1)C)C2=CC=C(OCCN(CC)CC)C=C2O"}, {"compound_id": 3230039, "pref_name": "PERBROMO-1,4-DIPHENOXYBENZENE", "inchikey": "YMIUHIAWWDYGGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18Br14O2/c19-1-3(21)7(25)15(8(26)4(1)22)33-17-11(29)13(31)18(14(32)12(17)30)34-16-9(27)5(23)2(20)6(24)10(16)28", "smiles": "Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Oc3c(Br)c(Br)c(Br)c(Br)c3Br)c(Br)c2Br)c(Br)c1Br"}, {"compound_id": 3253702, "pref_name": "(+/-)-TIROPRAMIDE", "inchikey": "FDBWMYOFXWMGEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)", "smiles": "CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccccc1"}, {"compound_id": 3215589, "pref_name": "2-NITROPHLOROGLUCINOL", "inchikey": "QSVQZFVXAUGEMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H", "smiles": "Oc1cc(O)c(c(O)c1)[N+](=O)[O-]"}, {"compound_id": 3245875, "pref_name": "MAGNESIUM 2-ETHYLHEXANOATE", "inchikey": "CGSNFLLWLBPMLH-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H16O2.Mg/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2", "smiles": "[Mg+2].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-]"}, {"compound_id": 3437376, "pref_name": "2-(3-(4-METHOXYBENZYLIDENE)-6-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "MZGCLIMMUZDCPO-XNTDXEJSSA-N", "inchi": "InChI=1S/C20H19NO4/c1-13-3-8-18-17(9-13)20(24)15(11-21(18)12-19(22)23)10-14-4-6-16(25-2)7-5-14/h3-10H,11-12H2,1-2H3,(H,22,23)/b15-10+", "smiles": "COc1ccc(\\C=C\\2/CN(CC(=O)O)c3ccc(C)cc3C2=O)cc1"}, {"compound_id": 3440835, "pref_name": "5-[5-(4-BROMOPHENYL)-3-CHLOROTHIOPHEN-2-YL]-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "DVOANBDLEYBJRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11BrCl2FN3S/c1-26-19(24-18(25-26)16-12(21)3-2-4-14(16)23)17-13(22)9-15(27-17)10-5-7-11(20)8-6-10/h2-9H,1H3", "smiles": "Cn1nc(nc1c2sc(cc2Cl)c3ccc(Br)cc3)c4c(F)cccc4Cl"}, {"compound_id": 3204722, "pref_name": "N-[2-CHLORO-5-[[1-OXO-2-(3-PENTADECYLPHENOXY)BUTYL]AMINO]PHENYL]-4,4-DIMETHYL-3-OXOVALERAMIDE", "inchikey": "YMUPHCBQBARKGF-UHFFFAOYSA-N", "inchi": "InChI=1/C38H57ClN2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-29-22-20-23-31(26-29)45-34(7-2)37(44)40-30-24-25-32(39)33(27-30)41-36(43)28-35(42)38(3,4)5/h20,22-27,34H,6-19,21,28H2,1-5H3,(H,40,44)(H,41,43)", "smiles": "O=C(NC1=CC(=CC=C1Cl)NC(=O)C(OC2=CC=CC(=C2)CCCCCCCCCCCCCCC)CC)CC(=O)C(C)(C)C"}, {"compound_id": 3430251, "pref_name": "PIPERNONALINE", "inchikey": "PKLGRWSJBLGIBF-JMQWPVDRSA-N", "inchi": "InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+", "smiles": "O=C(\\C=C\\CCCC\\C=C\\c1ccc2OCOc2c1)N3CCCCC3"}, {"compound_id": 3215752, "pref_name": "5,5-DIMETHYL-1,3-BIS(OXIRANYLMETHYL)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "RZJKZTPKSRPUFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16N2O4/c1-11(2)9(14)12(3-7-5-16-7)10(15)13(11)4-8-6-17-8/h7-8H,3-6H2,1-2H3", "smiles": "O=C1N(C(=O)C(N1CC2OC2)(C)C)CC3OC3"}, {"compound_id": 3239847, "pref_name": "7-CHLORO-6-FLUORO-1-(4-FLUOROPHENYL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "FBAMWRYINJFGPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8ClF2NO3/c17-12-6-14-10(5-13(12)19)15(21)11(16(22)23)7-20(14)9-3-1-8(18)2-4-9/h1-7H,(H,22,23)", "smiles": "OC(=O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O"}, {"compound_id": 3229694, "pref_name": "TRISODIUM 4-AMINO-3-[[4-[[4-[[2-AMINO-4-[[2-(DIETHYLAMINO)ETHYL]AMINO]PHENYL]AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "RZFNZMZCBYUAEG-UHFFFAOYSA-K", "inchi": "InChI=1/C40H41N11O10S3.3Na/c1-3-51(4-2)19-18-43-28-14-16-31(30(41)22-28)48-45-27-12-10-25(11-13-27)44-32-17-15-29(23-33(32)62(53,54)55)47-49-38-34(63(56,57)58)20-24-21-35(64(59,60)61)39(40(52)36(24)37(38)42)50-46-26-8-6-5-7-9-26;;;/h5-17,20-23,43-44,52H,3-4,18-19,41-42H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(NC4=CC=C(N=NC5=CC=C(C=C5N)NCCN(CC)CC)C=C4)C(=C3)S(=O)(=O)[O-])C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]"}, {"compound_id": 3214771, "pref_name": "ACETAMIDE, N-[5-[BIS(2-HYDROXYETHYL)AMINO]-2-[(2-BROMO-6-CYANO-4-NITROPHENYL)AZO]PHENYL]-", "inchikey": "TZGRVPGNUHVFOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19BrN6O5/c1-12(29)22-18-10-14(25(4-6-27)5-7-28)2-3-17(18)23-24-19-13(11-21)8-15(26(30)31)9-16(19)20/h2-3,8-10,27-28H,4-7H2,1H3,(H,22,29)/b24-23+", "smiles": "CC(=O)Nc1cc(ccc1N=Nc1c(Br)cc(cc1C#N)[N+](=O)[O-])N(CCO)CCO"}, {"compound_id": 3230881, "pref_name": "PHENOL, 2-(4,6-DIAMINO-1,3,5-TRIAZIN-2-YL)-", "inchikey": "UFWLHIVKHDCSHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N5O/c10-8-12-7(13-9(11)14-8)5-3-1-2-4-6(5)15/h1-4,15H,(H4,10,11,12,13,14)", "smiles": "Nc1nc(nc(N)n1)c1c(O)cccc1"}, {"compound_id": 3427758, "pref_name": "(S)-3-[4-((E)-3-BIPHENYL-4-YL-3-PHENYL-ALLYLOXY)-PHENYL]-2-ETHOXY-PROPIONIC ACID ", "inchikey": "IILKLIPGEXMTPN-CJFFBLHWSA-N", "inchi": "InChI=1S/C32H30O4/c1-2-35-31(32(33)34)23-24-13-19-29(20-14-24)36-22-21-30(27-11-7-4-8-12-27)28-17-15-26(16-18-28)25-9-5-3-6-10-25/h3-21,31H,2,22-23H2,1H3,(H,33,34)/b30-21+/t31-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OC\\C=C(/c2ccccc2)\\c3ccc(cc3)c4ccccc4)cc1)C(=O)O"}, {"compound_id": 3215941, "pref_name": "7-HYDOXY-5-METHYLFLAVONE", "inchikey": "QGHXBJKZPBTQQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3", "smiles": "Cc1cc(cc2c1c(=O)cc(c1ccccc1)o2)O"}, {"compound_id": 3215694, "pref_name": "PHENYLACETYL 7-AMINODESACETOXYCEPHALOSPORANIC ACID", "inchikey": "CIPQGGYPCPIDBB-IUODEOHRSA-N", "inchi": "InChI=1S/C16H16N2O4S/c1-9-8-23-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/t12-,15-/m1/s1", "smiles": "CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1ccccc1)C2=O)C(=O)O"}, {"compound_id": 3218931, "pref_name": "1-PIPERIDINEPROPANENITRILE", "inchikey": "YZICFVIUVMCCOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N2/c9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H2", "smiles": "N#CCC[NH+]1CCCCC1"}, {"compound_id": 3427967, "pref_name": "(E)-3-(3-METHOXY-PHENYL)-ACRYLIC ACID ", "inchikey": "LZPNXAULYJPXEH-AATRIKPKSA-N", "inchi": "InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+", "smiles": "COc1cccc(\\C=C\\C(=O)O)c1"}, {"compound_id": 3209507, "pref_name": "3-HYDROXY-5,6-DIHYDRO-17,23-EPOXYVERATRAMAN-6-ONE (PEMISSINE)", "inchikey": "KYELXPJVGNZIGC-GKFGJCLESA-N", "inchi": "InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1", "smiles": "C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1"}, {"compound_id": 3256792, "pref_name": "2-AMINO-6-METHYLPYRIMIDIN-4-OL", "inchikey": "KWXIPEYKZKIAKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)", "smiles": "Cc1cc(=O)nc(N)[nH]1"}, {"compound_id": 3446532, "pref_name": "ETHYLENE GLYCOL DIPENTANOATE", "inchikey": "PVCYPHXUHJFRNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-3-5-7-11(13)15-9-10-16-12(14)8-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCC(=O)OCCOC(=O)CCCC"}, {"compound_id": 3452189, "pref_name": "4-{4-[3-(3,4-DIMETHOXY-PHENYL)-ACRYLOYL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "LUCAMDQWQUFWOB-NTUHNPAUSA-N", "inchi": "InChI=1S/C26H21NO5/c1-30-24-14-8-17(15-25(24)31-2)7-13-22(28)18-9-11-19(12-10-18)27-21-16-26(29)32-23-6-4-3-5-20(21)23/h3-16,27H,1-2H3/b13-7+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(NC3=CC(=O)Oc4ccccc34)cc2)cc1OC"}, {"compound_id": 3249566, "pref_name": "PYRIDINE-3,4-DICARBONITRILE", "inchikey": "ALJUMASAQKRVRM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3N3/c8-3-6-1-2-10-5-7(6)4-9/h1-2,5H", "smiles": "N#CC=1C=NC=CC1C#N"}, {"compound_id": 3244092, "pref_name": "7-AMINO-4-HYDROXY-3-[[4-(1-NAPHTHYLAZO)-7-SULPHO-1-NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONIC ACID, SODIUM SALT", "inchikey": "WEKFHFMKJLMUGB-UTEBIUIASA-N", "inchi": "InChI=1S/C30H21N5O7S2/c31-19-8-10-22-18(14-19)15-28(44(40,41)42)29(30(22)36)35-34-27-13-12-26(23-11-9-20(16-24(23)27)43(37,38)39)33-32-25-7-3-5-17-4-1-2-6-21(17)25/h1-16,29H,31H2,(H,37,38,39)(H,40,41,42)/b33-32?,35-34+", "smiles": "[Na+].[Na+].Nc1ccc2C(=O)C(=N/Nc3ccc(N=Nc4cccc5ccccc45)c6ccc(cc36)[S]([O-])(=O)=O)C(=Cc2c1)[S]([O-])(=O)=O"}, {"compound_id": 3200668, "pref_name": "1-(DICHLOROMETHYL)-2-(TRIFLUOROMETHYL)BENZENE", "inchikey": "JIJFXGFHPXLJME-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2F3/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H", "smiles": "FC(F)(F)c1ccccc1C(Cl)Cl"}, {"compound_id": 2124507, "pref_name": "LOMEFLOXACIN HYDROCHLORIDE", "inchikey": "KXEBLAPZMOQCKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19F2N3O3.ClH/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);1H", "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl"}, {"compound_id": 3197018, "pref_name": "DEXTRORPHAN", "inchikey": "JAQUASYNZVUNQP-PVAVHDDUSA-N", "inchi": "InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1", "smiles": "CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc31"}, {"compound_id": 3222836, "pref_name": "19-HYDROXY-4-ANDROSTENE-3,17-DIONE", "inchikey": "XGUHPTGEXRHMQQ-BGJMDTOESA-N", "inchi": "InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CCC2=O"}, {"compound_id": 3218190, "pref_name": "PROPANEDIOIC ACID, METHYL-, DIMETHYL ESTER", "inchikey": "LRBPFPZTIZSOGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-4(5(7)9-2)6(8)10-3/h4H,1-3H3", "smiles": "COC(=O)C(C)C(=O)OC"}, {"compound_id": 3440992, "pref_name": "[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YL-PROPYL]-DIBENZYLAMINE", "inchikey": "NKWYDBXSZFTJJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24Cl2N4/c26-23-11-12-24(25(27)13-23)22(17-31-19-28-18-29-31)16-30(14-20-7-3-1-4-8-20)15-21-9-5-2-6-10-21/h1-13,18-19,22H,14-17H2", "smiles": "Clc1ccc(C(CN(Cc2ccccc2)Cc3ccccc3)Cn4cncn4)c(Cl)c1"}, {"compound_id": 3432087, "pref_name": "SID47198875 ", "inchikey": "DXBYIIARRIMNFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O2/c14-11-7-12(15)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-7,14H", "smiles": "OC1=CC(=O)c2cccc3cccc1c23"}, {"compound_id": 2124706, "pref_name": "MOXALACTAM DISODIUM", "inchikey": "GRIXGZQULWMCLU-HUTAOCTPSA-L", "inchi": "InChI=1S/C20H20N6O9S.2Na/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9;;/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32);;/q;2*+1/p-2/t12?,18-,20+;;/m1../s1", "smiles": "CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21.[Na+].[Na+]"}, {"compound_id": 3245758, "pref_name": "GINGEROL", "inchikey": "ONQQLFWDTJJQKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h13-14,16-18,20H,3-12H2,1-2H3", "smiles": "CCCCCC(O)CC(=O)CCC1CCC(O)C(C1)OC"}, {"compound_id": 3227074, "pref_name": "HEXANENITRILE", "inchikey": "AILKHAQXUAOOFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3", "smiles": "CCCCCC#N"}, {"compound_id": 3450565, "pref_name": "ISOPROPYL 2-(1-(DIMETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLPENTANOATE", "inchikey": "BRDWVMOFQXZCQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N4O5S/c1-9(2)7-11(12(19)23-10(3)4)24(21,22)13-15-8-18(16-13)14(20)17(5)6/h8-11H,7H2,1-6H3", "smiles": "CC(C)CC(C(=O)OC(C)C)S(=O)(=O)c1ncn(n1)C(=O)N(C)C"}, {"compound_id": 3238116, "pref_name": "2,3-DIMETHYLPYRIDINE", "inchikey": "HPYNZHMRTTWQTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3", "smiles": "Cc1cccnc1C"}, {"compound_id": 3452744, "pref_name": "N-(5-(4-HYDROXYPHENYL)-1,3,4-THIADIAZOL-2-YL)-3-(PYRIDIN-2-YLIMINO)BUTANAMIDE", "inchikey": "HQBXYMYVNPWTBK-YBFXNURJSA-N", "inchi": "InChI=1S/C17H15N5O2S/c1-11(19-14-4-2-3-9-18-14)10-15(24)20-17-22-21-16(25-17)12-5-7-13(23)8-6-12/h2-9,23H,10H2,1H3,(H,20,22,24)/b19-11+", "smiles": "C\\C(=N/c1ccccn1)\\CC(=O)Nc2nnc(s2)c3ccc(O)cc3"}, {"compound_id": 3197528, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-(ACETYLAMINO)-5-HYDROXY-6-[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AZO]-", "inchikey": "QUCPKFUMCQOBHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O14S4/c1-11(24)21-16-10-15(39(28,29)30)8-12-9-17(40(31,32)33)19(20(25)18(12)16)23-22-13-2-4-14(5-3-13)38(26,27)7-6-37-41(34,35)36/h2-5,8-10,25H,6-7H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)(H,34,35,36)/b23-22+", "smiles": "CC(=O)Nc1c2c(O)c(N=Nc3ccc(cc3)S(=O)(=O)CCOS(=O)(=O)O)c(cc2cc(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3428321, "pref_name": "2-(FURAN-2-YLMETHYL)NAPHTHALEN-1-OL ", "inchikey": "SXGZZKOBTKWQQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O2/c16-15-12(10-13-5-3-9-17-13)8-7-11-4-1-2-6-14(11)15/h1-9,16H,10H2", "smiles": "Oc1c(Cc2occc2)ccc3ccccc13"}, {"compound_id": 3224790, "pref_name": "CHLORODIFLUOROACETALDEHYDE", "inchikey": "PRGCVNDIGVIGBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C2HClF2O/c3-2(4,5)1-6/h1H", "smiles": "O=CC(F)(F)Cl"}, {"compound_id": 3250879, "pref_name": "CIS-HYDROXYPERHEXILLINE", "inchikey": "DZFRYNPJLZCKSC-BTRQGYIVSA-N", "inchi": "InChI=1S/C19H35NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h15-21H,1-14H2/t16?,17?,18-,19-/m0/s1", "smiles": "C1CCC(CC1)[C@H](CC1CCCCN1)C1CC[C@@H](CC1)O"}, {"compound_id": 3203212, "pref_name": "1,4,4A,5,6,7,8,8A-OCTAHYDRO-5-METHYL-1,4-METHANONAPHTHALEN-5-YL ACETATE", "inchikey": "HSLYLHLFKJXFCS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O2/c1-9(15)16-14(2)7-3-4-12-10-5-6-11(8-10)13(12)14/h5-6,10-13H,3-4,7-8H2,1-2H3", "smiles": "O=C(OC1(C)CCCC2C3C=CC(C3)C21)C"}, {"compound_id": 3249490, "pref_name": "2-PROPANOL, 1,1'-[[3-(DIMETHYLAMINO)PROPYL]IMINO]BIS-", "inchikey": "FFCUXTGIVGMUKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H26N2O2/c1-10(14)8-13(9-11(2)15)7-5-6-12(3)4/h10-11,14-15H,5-9H2,1-4H3", "smiles": "CC(O)CN(CCCN(C)C)CC(C)O"}, {"compound_id": 3238701, "pref_name": "DIMETHYL 5,5'-((2-HYDROXYTRIMETHYLENE)BIS(OXY))BIS(4-OXO-4H-1-BENZOPYRAN-2-CARBOXYLATE)", "inchikey": "CWSPEOULHKLNOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20O11/c1-31-24(29)20-9-14(27)22-16(5-3-7-18(22)35-20)33-11-13(26)12-34-17-6-4-8-19-23(17)15(28)10-21(36-19)25(30)32-2/h3-10,13,26H,11-12H2,1-2H3", "smiles": "COC(=O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(oc4ccc3)C(=O)OC)cccc2o1"}, {"compound_id": 3239254, "pref_name": "3,8-DIAMINONAPHTHALENE-1,5-DISULPHONIC ACID", "inchikey": "IQCQWQDFHQPFIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O6S2/c11-5-3-6-8(19(13,14)15)2-1-7(12)10(6)9(4-5)20(16,17)18/h1-4H,11-12H2,(H,13,14,15)(H,16,17,18)", "smiles": "Nc1cc(c2c(N)ccc(c2c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 2123589, "pref_name": "DAPIPRAZOLE HYDROCHLORIDE", "inchikey": "ZIODNPFQZIHCOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N5.ClH/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19;/h2-3,6-7H,4-5,8-15H2,1H3;1H", "smiles": "Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1.Cl"}, {"compound_id": 3440940, "pref_name": "1,2,5,6-TETRAHYDRO-4H-1,5-METHANO-BENZO[E][1,3]DIAZOCIN-3-YLIDENE-CYANAMIDE", "inchikey": "ZVWGFKWCJZHJOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4/c13-7-14-12-15-9-5-8-3-1-2-4-10(8)11(6-9)16-12/h1-4,9,11H,5-6H2,(H2,14,15,16)", "smiles": "N#C\\N=C\\1/NC2CC(N1)c3ccccc3C2"}, {"compound_id": 3195976, "pref_name": "BENZENETHIOL, 4-BROMO-", "inchikey": "FTBCOQFMQSTCQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H", "smiles": "Sc1ccc(Br)cc1"}, {"compound_id": 3261186, "pref_name": "EXALAMIDE", "inchikey": "CKSJXOVLXUMMFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,15)", "smiles": "CCCCCCOc1ccccc1C(=O)N"}, {"compound_id": 3221269, "pref_name": "DIOCTYLTIN OXIDE", "inchikey": "LQRUPWUPINJLMU-UHFFFAOYSA-N", "inchi": "InChI=1/2C8H17.O.Sn/c2*1-3-5-7-8-6-4-2;;/h2*1,3-8H2,2H3;;/rC16H34OSn/c1-3-5-7-9-11-13-15-18(17)16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "O=[Sn](CCCCCCCC)CCCCCCCC"}, {"compound_id": 2126209, "pref_name": "CEP-9722", "inchikey": "CTLOSZHDGZLOQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3", "smiles": "COc1cccc2[nH]c3c4c(c5c(c3c12)C(=O)N(CN1CCN(C)CC1)C5=O)CCC4"}, {"compound_id": 3448657, "pref_name": "1-DIMETHOXYTHIOPHOSPHORYL-4-(2,3,4-TRI-O-ACETYL-BETA-D-XYLOPYRANOSYL)THIOSEMICARBAZIDE", "inchikey": "WKMGSKXNMAAQII-YVECIDJPSA-N", "inchi": "InChI=1S/C14H24N3O9PS2/c1-7(18)24-10-6-23-13(12(26-9(3)20)11(10)25-8(2)19)15-14(28)16-17-27(29,21-4)22-5/h10-13H,6H2,1-5H3,(H,17,29)(H2,15,16,28)/t10-,11+,12-,13-/m1/s1", "smiles": "COP(=S)(NNC(=S)N[C@@H]1OC[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)OC"}, {"compound_id": 3225435, "pref_name": "3-ACETYL-4-ISOVALERYLTYLOSIN", "inchikey": "KCJJINQANFZSAM-QXNMQTIASA-N", "inchi": "InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-/m1/s1", "smiles": "CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(=C[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)C"}, {"compound_id": 3432735, "pref_name": "SID507446 ", "inchikey": "XWVDODMZYGXNEU-SXGWCWSVSA-N", "inchi": "InChI=1S/C17H15NO3/c1-18(2)12-5-3-11(4-6-12)9-16-17(20)14-8-7-13(19)10-15(14)21-16/h3-10,19H,1-2H3/b16-9-", "smiles": "CN(C)c1ccc(\\C=C\\2/Oc3cc(O)ccc3C2=O)cc1"}, {"compound_id": 3457004, "pref_name": "DIMETHYL FURAN-2-YL(HYDROXY)METHYLPHOSPHONATE", "inchikey": "IWDMNJORIIZYBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11O5P/c1-10-13(9,11-2)7(8)6-4-3-5-12-6/h3-5,7-8H,1-2H3", "smiles": "COP(=O)(OC)C(O)c1occc1"}, {"compound_id": 3431439, "pref_name": "ETHYL 2-(6-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-7-FLUORO-2-METHYL-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)ACETATE", "inchikey": "UJAGELWNHJRBFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21FN2O6/c1-3-29-18(25)10-23-16-9-15(14(22)8-17(16)30-11(2)19(23)26)24-20(27)12-6-4-5-7-13(12)21(24)28/h8-9,11H,3-7,10H2,1-2H3", "smiles": "CCOC(=O)CN1C(=O)C(C)Oc2cc(F)c(cc12)N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 2126989, "pref_name": "IMEGLIMIN", "inchikey": "GFICWFZTBXUVIG-SCSAIBSYSA-N", "inchi": "InChI=1S/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/t4-/m1/s1", "smiles": "C[C@H]1N=C(N(C)C)N=C(N)N1"}, {"compound_id": 3255461, "pref_name": "ISOPROPYLSULPHONYL CHLORIDE", "inchikey": "DRINJBFRTLBHNF-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7ClO2S/c1-3(2)7(4,5)6/h3H,1-2H3", "smiles": "O=S(=O)(Cl)C(C)C"}, {"compound_id": 3199466, "pref_name": "ETHANOL, 2-(4-AMINOPHENOXY)-, HYDROGEN SULFATE (ESTER)", "inchikey": "JRJFJFUPGABGSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO5S/c9-7-1-3-8(4-2-7)13-5-6-14-15(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)", "smiles": "Nc1ccc(OCCOS(=O)(=O)O)cc1"}, {"compound_id": 3219402, "pref_name": "ISONONAN-1-AL", "inchikey": "JRPPVSMCCSLJPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-9(2)7-5-3-4-6-8-10/h8-9H,3-7H2,1-2H3", "smiles": "CC(C)CCCCCC=O"}, {"compound_id": 3236697, "pref_name": "2-(1,2,3,4-TETRAHYDROXYBUTYL)THIAZOLIDINE-4-CARBOXYLIC ACID", "inchikey": "AGZXTDUDXXPCMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO6S/c10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15/h3-7,9-13H,1-2H2,(H,14,15)", "smiles": "O=C(O)C1NC(SC1)C(O)C(O)C(O)CO"}, {"compound_id": 3230117, "pref_name": "TESTOSTERONE 17-PHENYLPROPIONATE", "inchikey": "HHSXYDOROIURIP-FEZCWRLCSA-N", "inchi": "InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1", "smiles": "CC12CCC3C(C1CCC2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CCC35C"}, {"compound_id": 3233463, "pref_name": "4-CHLORO-3-FLUOROANILINE", "inchikey": "ACMJJQYSPUPMPN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5ClFN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2", "smiles": "FC1=CC(N)=CC=C1Cl"}, {"compound_id": 2324433, "pref_name": "ETORICOXIB", "inchikey": "MNJVRJDLRVPLFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3", "smiles": "Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1"}, {"compound_id": 3211135, "pref_name": "SODIUM DODECYLBENZENESULFONATE", "inchikey": "HOXWFOVSCUWIEH-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H30O3S.Na/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1", "smiles": "CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]"}, {"compound_id": 3457301, "pref_name": "2-METHOXY-6-TRIFLUOROMETHYL-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)-BENZENESULFONAMIDE", "inchikey": "MARGDUIFHMFGFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14F3N5O5S/c1-26-9-6-4-5-8(15(16,17)18)11(9)29(24,25)22-13-20-12-10(27-2)7-19-14(28-3)23(12)21-13/h4-7H,1-3H3,(H,21,22)", "smiles": "COc1cccc(c1S(=O)(=O)Nc2nc3c(OC)cnc(OC)n3n2)C(F)(F)F"}, {"compound_id": 3245517, "pref_name": "BEVONIUM METILSULFATE", "inchikey": "AXKJGGRSAVLXTE-UHFFFAOYSA-M", "inchi": "InChI=1/C22H28NO3.CH4O4S/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19;1-5-6(2,3)4/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=C(OCC1CCCC[N+]1(C)C)C(O)(C=2C=CC=CC2)C=3C=CC=CC3.O=S(=O)([O-])OC"}, {"compound_id": 3229878, "pref_name": "ETHYL D-GLUCOSIDE", "inchikey": "WYUFTYLVLQZQNH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3", "smiles": "OCC1OC(OCC)C(O)C(O)C1O"}, {"compound_id": 3450201, "pref_name": "PROPYL 2-(1,3-DIOXOISOINDOLIN-2-YLOXY)PROPANOATE", "inchikey": "GEHVCRQGEFRUEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO5/c1-3-8-19-14(18)9(2)20-15-12(16)10-6-4-5-7-11(10)13(15)17/h4-7,9H,3,8H2,1-2H3", "smiles": "CCCOC(=O)C(C)ON1C(=O)c2ccccc2C1=O"}, {"compound_id": 3262066, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 6 EO", "inchikey": "IQRASPOSTFKGFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-21-23-40-25-27-42-29-30-43-28-26-41-24-22-39-20-18-34(37)44-32-33(36)31-35/h33,35-36H,2-32H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2319752, "pref_name": "OCTANOL", "inchikey": "KBPLFHHGFOOTCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3", "smiles": "CCCCCCCCO"}, {"compound_id": 3429578, "pref_name": "1-(2-(4-ISOBUTYLPHENYL)PROPANOYL)-N-(2-MERCAPTOETHYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "SMONAHUGIOHNAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O2S/c1-14(2)13-16-6-8-17(9-7-16)15(3)20(24)22-11-4-5-18(22)19(23)21-10-12-25/h6-9,14-15,18,25H,4-5,10-13H2,1-3H3,(H,21,23)", "smiles": "CC(C)Cc1ccc(cc1)C(C)C(=O)N2CCCC2C(=O)NCCS"}, {"compound_id": 3456887, "pref_name": "N-(4-(4-CYANOPHENOXY)BENZYL)-2,6-DIMETHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "UDKBGMNTULYEFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4O2/c1-15-3-12-20-21(15)26-27(2)22(20)23(28)25-14-17-6-10-19(11-7-17)29-18-8-4-16(13-24)5-9-18/h4-11,15H,3,12,14H2,1-2H3,(H,25,28)", "smiles": "CC1CCc2c1nn(C)c2C(=O)NCc3ccc(Oc4ccc(cc4)C#N)cc3"}, {"compound_id": 3233917, "pref_name": "N-[3-(ISOTRIDECYLOXY)PROPYL]PROPANE-1,3-DIAMINE", "inchikey": "YZGGABQGIYPLRM-UHFFFAOYSA-N", "inchi": "InChI=1/C19H42N2O/c1-19(2)13-9-7-5-3-4-6-8-10-17-22-18-12-16-21-15-11-14-20/h19,21H,3-18,20H2,1-2H3", "smiles": "O(CCCNCCCN)CCCCCCCCCCC(C)C"}, {"compound_id": 3209219, "pref_name": "A,A-DICYCLOPROPYLBENZYL ALCOHOL", "inchikey": "FOGMKFIZSXPVNT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O/c14-13(11-6-7-11,12-8-9-12)10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2", "smiles": "OC(C=1C=CC=CC1)(C2CC2)C3CC3"}, {"compound_id": 3441113, "pref_name": "TEFLUTHRIN", "inchikey": "ZFHGXWPMULPQSE-UKSCLKOJSA-N", "inchi": "InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10-/m0/s1", "smiles": "Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](\\C=C(/Cl)\\C(F)(F)F)C2(C)C)c(F)c1F"}, {"compound_id": 3429472, "pref_name": "(S)-2-(5-(3-(2-METHOXY-4-(THIAZOL-2-YL)PHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "YKDMIPMJDYHYSQ-KRWDZBQOSA-N", "inchi": "InChI=1S/C24H25NO5S/c1-28-22-14-18(24-25-9-12-31-24)5-8-21(22)30-11-2-10-29-19-6-7-20-16(13-19)3-4-17(20)15-23(26)27/h5-9,12-14,17H,2-4,10-11,15H2,1H3,(H,26,27)/t17-/m0/s1", "smiles": "COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nccs4"}, {"compound_id": 3261580, "pref_name": "2-(8,9-DIMETHOXY-6-OXO-1,2,6,6A,12,12A-HEXAHYDROFURO[2',3':7,8][1]BENZOPYRANO[2,3-C][1]BENZOPYRAN-2-YL)PROP-2-EN-1-YL 2-O-BETA-D-ARABINOFURANOSYL-ALPHA-D-GLUCOPYRANOSIDE (AMORPHIN)", "inchikey": "KYQUROIGNLKYLB-IMEKBZPCSA-N", "inchi": "InChI=1S/C34H40O16/c1-13(11-45-34-32(29(40)27(38)22(9-35)49-34)50-33-30(41)28(39)23(10-36)48-33)18-7-16-17(46-18)5-4-14-26(37)25-15-6-20(42-2)21(43-3)8-19(15)44-12-24(25)47-31(14)16/h4-6,8,18,22-25,27-30,32-36,38-41H,1,7,9-12H2,2-3H3/t18?,22-,23-,24?,25?,27-,28-,29+,30+,32-,33+,34+/m1/s1", "smiles": "C=C(CO[C@H]1C([C@H]([C@@H](C(CO[C@H]2C(C([C@H](CO2)O)O)O)O1)O)O)O)C1Cc2c(ccc3C(=O)C4c5cc(c(cc5OCC4Oc23)OC)OC)O1"}, {"compound_id": 3198680, "pref_name": "3-METHYL-N-PHENYLANILINE", "inchikey": "TWPMMLHBHPYSMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3", "smiles": "Cc1cc(Nc2ccccc2)ccc1"}, {"compound_id": 3434114, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZYL)-3,5-DIMETHYL-N'-(MORPHOLINOTHIO)BENZOHYDRAZIDE", "inchikey": "VPAIHAVJRVQBOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H37N3O2S/c1-7-22-8-10-23(11-9-22)19-28(32-27-12-14-31-15-13-27)29(26(4,5)6)25(30)24-17-20(2)16-21(3)18-24/h8-11,16-18H,7,12-15,19H2,1-6H3", "smiles": "CCc1ccc(CN(SN2CCOCC2)N(C(=O)c3cc(C)cc(C)c3)C(C)(C)C)cc1"}, {"compound_id": 3227776, "pref_name": "1-PROPENE, 2-BROMO-", "inchikey": "PHMRPWPDDRGGGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5Br/c1-3(2)4/h1H2,2H3", "smiles": "CC(=C)Br"}, {"compound_id": 3224684, "pref_name": "N-(HYDROXYMETHYL)-N-PHENYLNITROUS AMIDE", "inchikey": "YDUKDBWXYYKCDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c10-6-9(8-11)7-4-2-1-3-5-7/h1-5,10H,6H2", "smiles": "c1ccc(cc1)N(CO)N=O"}, {"compound_id": 3436780, "pref_name": "4-(7-(4-HYDROXYBENZYLIDENE)-3,3A,4,5,6,7-HEXAHYDRO-2HINDAZOL-3-YL)PHENOL ", "inchikey": "QNNHWPFVQVCUBE-NTCAYCPXSA-N", "inchi": "InChI=1S/C20H20N2O2/c23-16-8-4-13(5-9-16)12-15-2-1-3-18-19(21-22-20(15)18)14-6-10-17(24)11-7-14/h4-12,18-19,21,23-24H,1-3H2/b15-12+", "smiles": "Oc1ccc(\\C=C\\2/CCCC3C(NN=C23)c4ccc(O)cc4)cc1"}, {"compound_id": 3242663, "pref_name": "ACETAMIDE, 2-CHLORO-N-(CHLOROMETHYL)-N-(2,6-DIETHYLPHENYL)-", "inchikey": "PDQMMZXYWKOZHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17Cl2NO/c1-3-10-6-5-7-11(4-2)13(10)16(9-15)12(17)8-14/h5-7H,3-4,8-9H2,1-2H3", "smiles": "CCc1cccc(CC)c1N(CCl)C(=O)CCl"}, {"compound_id": 2324683, "pref_name": "FOLINIC ACID", "inchikey": "VVIAGPKUTFNRDU-OLZOCXBDSA-N", "inchi": "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m1/s1", "smiles": "Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O"}, {"compound_id": 3235742, "pref_name": "BENZALDEHYDE, 3-HYDROXY-", "inchikey": "IAVREABSGIHHMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H", "smiles": "Oc1cccc(C=O)c1"}, {"compound_id": 3217244, "pref_name": "DIETHYL BUTYLETHYLMALONATE", "inchikey": "OPFFBDXXUZAUAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-5-9-10-13(6-2,11(14)16-7-3)12(15)17-8-4/h5-10H2,1-4H3", "smiles": "CCCCC(CC)(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3256927, "pref_name": "1H-IMIDAZOLE-1-PROPANENITRILE, 2-PHENYL-", "inchikey": "BVYPJEBKDLFIDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3/c13-7-4-9-15-10-8-14-12(15)11-5-2-1-3-6-11/h1-3,5-6,8,10H,4,9H2", "smiles": "N#CCCn1ccnc1c1ccccc1"}, {"compound_id": 3447931, "pref_name": "N-ACETYL-4-CHLORO-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "KOIQNXMGQSEOLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30ClN3O4/c1-6-18-20(23)21(25(5)24-18)22(28)26(16(4)27)11-13-30-19-9-8-17(14-15(19)3)10-12-29-7-2/h8-9,14H,6-7,10-13H2,1-5H3", "smiles": "CCOCCc1ccc(OCCN(C(=O)C)C(=O)c2c(Cl)c(CC)nn2C)c(C)c1"}, {"compound_id": 2321532, "pref_name": "GSK-1070916", "inchikey": "QTBWCSQGBMPECM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)", "smiles": "CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1"}, {"compound_id": 3210219, "pref_name": "5-CHLORO-4-(CYCLOHEXYLMETHYLAMINO)-2-(TRIFLUOROMETHYL)BENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "QSHAYFAXQWSTJU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16ClF3N3.BF4/c1-21(9-5-3-2-4-6-9)13-7-10(14(16,17)18)12(20-19)8-11(13)15;2-1(3,4)5/h7-9H,2-6H2,1H3;/q+1;-1", "smiles": "N#[N+]C1=CC(Cl)=C(C=C1C(F)(F)F)N(C)C2CCCCC2.F[B-](F)(F)F"}, {"compound_id": 3208905, "pref_name": "3-HYDROXYPHENYL DIPHENYL PHOSPHATE", "inchikey": "AWYVETCHVQGXMB-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC(=C3)O"}, {"compound_id": 3198493, "pref_name": "ASOMATE", "inchikey": "GAMFEMAXLMWCRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18AsN3S6/c1-11(2)7(14)17-10(18-8(15)12(3)4)19-9(16)13(5)6/h1-6H3", "smiles": "CN(C)C(=S)S[As](SC(=S)N(C)C)SC(=S)N(C)C"}, {"compound_id": 2125462, "pref_name": "TIGECYCLINE", "inchikey": "FPZLLRFZJZRHSY-HJYUBDRYSA-N", "inchi": "InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1", "smiles": "CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O"}, {"compound_id": 3231535, "pref_name": "PROPANOIC ACID, 3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYL-, 2-PHENYLHYDRAZIDE", "inchikey": "QXVQVTBWOPOSTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3/c1-11(7-14,8-15)10(16)13-12-9-5-3-2-4-6-9/h2-6,12,14-15H,7-8H2,1H3,(H,13,16)", "smiles": "CC(CO)(CO)C(=O)NNc1ccccc1"}, {"compound_id": 3198832, "pref_name": "2,2',3,3',5,5',6-HEPTABROMOBIPHENYL", "inchikey": "DIMYEFPFSWJMHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3H", "smiles": "BrC1=CC(Br)=C(Br)C(=C1)C1=C(Br)C(Br)=CC(Br)=C1Br"}, {"compound_id": 3253393, "pref_name": "8,9-DIMETHOXY-6,11,12,14-TETRAHYDRO-2H,6AH-[1,3]DIOXOLO[4,5-H]ISOQUINOLINO[2,1-B]ISOQUINOLINE", "inchikey": "UWEHVAXMSWXKRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3", "smiles": "COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)OC"}, {"compound_id": 3197022, "pref_name": "SODIUM 2-PHENYLETHYLENE-1-SULPHONATE", "inchikey": "MNCGMVDMOKPCSQ-UHDJGPCESA-M", "inchi": "InChI=1/C8H8O3S.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,9,10,11);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=CC=1C=CC=CC1"}, {"compound_id": 3262101, "pref_name": "1-CHLORO-4-(2-PHENYLVINYL)BENZENE", "inchikey": "TTYKTMUIQGPMMH-VOTSOKGWSA-N", "inchi": "InChI=1/C14H11Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H", "smiles": "ClC1=CC=C(C=C1)C=CC=2C=CC=CC2"}, {"compound_id": 3221533, "pref_name": "CHLOROXURON", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)", "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl"}, {"compound_id": 3245882, "pref_name": "2-PROPANONE, 1-(3,4-DIHYDROXYPHENYL)-", "inchikey": "JQXBETDGCMQLMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5,11-12H,4H2,1H3", "smiles": "CC(=O)CC1=CC(=C(C=C1)O)O"}, {"compound_id": 3229104, "pref_name": "RAXOFELAST", "inchikey": "QLWBKUUORSULMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O5/c1-7-8(2)15-12(5-11(20-15)6-13(17)18)9(3)14(7)19-10(4)16/h11H,5-6H2,1-4H3,(H,17,18)", "smiles": "CC(=O)Oc1c(C)c(C)c2OC(CC(O)=O)Cc2c1C"}, {"compound_id": 3259395, "pref_name": "N-(3-(ETHYL(3-PHENYLPROPYL)AMINO)PHENYL)ACETAMIDE", "inchikey": "AORCSBVDYMRZOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O/c1-3-21(14-8-11-17-9-5-4-6-10-17)19-13-7-12-18(15-19)20-16(2)22/h4-7,9-10,12-13,15H,3,8,11,14H2,1-2H3,(H,20,22)", "smiles": "CCN(CCCc1ccccc1)c1cccc(NC(=O)C)c1"}, {"compound_id": 3231141, "pref_name": "PIPERIDINE, 4-(DIPHENYLMETHYL)-", "inchikey": "LUYLEMZRJQTGPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17-19H,11-14H2", "smiles": "C1CC(CCN1)C(c1ccccc1)c1ccccc1"}, {"compound_id": 3435244, "pref_name": "PHENYL-ACETIC ACID(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALEN-4-YLMETHYL ESTER", "inchikey": "RDMNXNFMXPXSTK-RXYILKCJSA-N", "inchi": "InChI=1S/C30H29NO8/c1-33-25-10-18(11-26(34-2)30(25)35-3)28-19-12-23-24(38-16-37-23)13-20(19)29-22(15-39-31-29)21(28)14-36-27(32)9-17-7-5-4-6-8-17/h4-8,10-13,21-22,28H,9,14-16H2,1-3H3/t21-,22-,28+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H](COC(=O)Cc3ccccc3)[C@@H]4CON=C4c5cc6OCOc6cc25"}, {"compound_id": 3257983, "pref_name": "SODIUM 5-[[4-[(3-ACETAMIDOPHENYL)AZO]-2,5-DIMETHOXYPHENYL]AZO]-6-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "YAJZBUDJUSTGJN-UHFFFAOYSA-M", "inchi": "InChI=1/C26H24N6O7S.Na/c1-14(33)28-16-5-4-6-17(10-16)29-30-20-12-24(39-3)21(13-23(20)38-2)31-32-26-19(27)8-7-15-9-18(40(35,36)37)11-22(34)25(15)26;/h4-13,34H,27H2,1-3H3,(H,28,33)(H,35,36,37);/q;+1/p-1", "smiles": "[Na+].O=C(NC=1C=CC=C(N=NC=2C=C(OC)C(N=NC3=C(N)C=CC4=CC(=CC(O)=C34)S(=O)(=O)[O-])=CC2OC)C1)C"}, {"compound_id": 3444938, "pref_name": "4-(5-(4-FLUOROPHENYL)-8,8-DIMETHYL-6-OXO-4-THIOXO-3,4,6,7,8,9-HEXAHYDROPYRIMIDO[4,5-B]QUINOLIN-10(5H)-YL)BENZENESULFONAMIDE", "inchikey": "WDVYITWWRIOOFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23FN4O3S2/c1-25(2)11-18-21(19(31)12-25)20(14-3-5-15(26)6-4-14)22-23(28-13-29-24(22)34)30(18)16-7-9-17(10-8-16)35(27,32)33/h3-10,13,20H,11-12H2,1-2H3,(H2,27,32,33)(H,28,29,34)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C3=C(C2c4ccc(F)cc4)C(=S)NC=N3)c5ccc(cc5)S(=O)(=O)N"}, {"compound_id": 3454600, "pref_name": "4-CHLORO-N-(2-METHYL-3-(TRICHLOROMETHYL)-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "BKDMYFKGFTVBMP-OQLLNIDSSA-N", "inchi": "InChI=1S/C10H7Cl4N3S/c1-17-8(10(12,13)14)16-9(18-17)15-7-4-2-6(11)3-5-7/h2-5H,1H3/b15-9+", "smiles": "CN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1C(Cl)(Cl)Cl"}, {"compound_id": 3198787, "pref_name": "2-[ETHYL[4-[(2-METHOXY-4-NITROPHENYL)AZO]PHENYL]AMINO]ETHYL ACETATE", "inchikey": "JQLUGSHCBLKZEY-UHFFFAOYSA-N", "inchi": "InChI=1/C19H22N4O5/c1-4-22(11-12-28-14(2)24)16-7-5-15(6-8-16)20-21-18-10-9-17(23(25)26)13-19(18)27-3/h5-10,13H,4,11-12H2,1-3H3", "smiles": "O=C(OCCN(C1=CC=C(N=NC2=CC=C(C=C2OC)[N+](=O)[O-])C=C1)CC)C"}, {"compound_id": 3198225, "pref_name": "ANCRIVIROC", "inchikey": "ZGDKVKUWTCGYOA-URGPHPNLSA-N", "inchi": "InChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b30-26+", "smiles": "CCON=C(C1CCN(CC1)C2(C)CCN(CC2)C(=O)c3c(C)cc[n+]([O-])c3C)/c4ccc(Br)cc4"}, {"compound_id": 3257857, "pref_name": "PHTHALIMIDOACETONE", "inchikey": "STMRGLKPBJVVEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO3/c1-7(13)6-12-10(14)8-4-2-3-5-9(8)11(12)15/h2-5H,6H2,1H3", "smiles": "CC(=O)CN1C(=O)C2=CC=CC=C2C1=O"}, {"compound_id": 2324221, "pref_name": "DABIGATRAN ETEXILATE MESYLATE", "inchikey": "XETBXHPXHHOLOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H41N7O5.CH4O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)", "smiles": "CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O"}, {"compound_id": 3430957, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-(3-(TRIFLUOROMETHYL)TETRAHYDRO-2H-PYRAN-4-YLAMINO)CYCLOPENTANECARBOXAMIDE", "inchikey": "WMVMUQCYXDEMDE-HZGZPEGRSA-N", "inchi": "InChI=1S/C24H29F9N2O2/c1-13(2)21(5-3-17(10-21)35-19-4-6-37-12-18(19)24(31,32)33)20(36)34-11-14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h7-9,13,17-19,35H,3-6,10-12H2,1-2H3,(H,34,36)/t17-,18?,19?,21+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCOCC2C(F)(F)F)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3428859, "pref_name": "2-(4-((3-BUTYL-5-(3-METHOXYBENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "FNWLOPXKWAGUGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N4O4S/c1-3-4-12-26-31-32-29(38-19-21-8-7-9-23(17-21)37-2)33(26)18-20-13-15-22(16-14-20)30-27(34)24-10-5-6-11-25(24)28(35)36/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,30,34)(H,35,36)", "smiles": "CCCCc1nnc(SCc2cccc(OC)c2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3262431, "pref_name": "SODIUM 5-((1,8-DIHYDROXY-3,6-DISULPHONAPHTHALEN-2-YL)AZO)-4-HYDROXY-3((8-HYDROXY-3,6-DISULPHONAPHTHALEN-1-YL)AZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "GVEZZWHCLOZBRJ-FMWAKIAMSA-N", "inchi": "InChI=1S/C30H20N4O22S6/c35-20-9-16(59(45,46)47)2-11-1-14(57(39,40)41)7-18(24(11)20)31-33-27-22(61(51,52)53)5-12-3-15(58(42,43)44)8-19(25(12)29(27)37)32-34-28-23(62(54,55)56)6-13-4-17(60(48,49)50)10-21(36)26(13)30(28)38/h1-10,27-28,35-36H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b33-31+,34-32+", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Oc1cc(cc2C=C(C(=N/Nc3cc(cc4C=C(C(=N/Nc5cc(cc6cc(cc(O)c56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)C(=O)c34)[S]([O-])(=O)=O)[S]([O-])(=O)=O)C(=O)c12)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3456204, "pref_name": "4-METHYL-2-NITROPHENYL DIMETHYLCARBAMATE", "inchikey": "LPACNGFMXCZCEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4/c1-7-4-5-9(8(6-7)12(14)15)16-10(13)11(2)3/h4-6H,1-3H3", "smiles": "CN(C)C(=O)Oc1ccc(C)cc1[N+](=O)[O-]"}, {"compound_id": 3229246, "pref_name": "2-CHLOROCYCLOHEXANOL", "inchikey": "NYEWDMNOXFGGDX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11ClO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4H2", "smiles": "ClC1CCCCC1O"}, {"compound_id": 3430945, "pref_name": "3,4,5-TRIACETOXYBENZOIC ACID", "inchikey": "BJCGLAAQSUGMKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3,(H,17,18)", "smiles": "CC(=O)Oc1cc(cc(OC(=O)C)c1OC(=O)C)C(=O)O"}, {"compound_id": 3241725, "pref_name": "7,8-DICHLORO-2-DIBENZOFURANOL", "inchikey": "QFXILFJMBHEURG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O2/c13-9-4-8-7-3-6(15)1-2-11(7)16-12(8)5-10(9)14/h1-5,15H", "smiles": "OC1=CC=C2OC3=CC(Cl)=C(Cl)C=C3C2=C1"}, {"compound_id": 3240332, "pref_name": "(Z)-N-[[3-(AMINOMETHYL)PHENYL]METHYL]-3-(9-OCTADECENYLAMINO)PROPIONAMIDE", "inchikey": "KWSZBVNWSUIJKL-KTKRTIGZSA-N", "inchi": "InChI=1/C29H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-23-21-29(33)32-26-28-20-18-19-27(24-28)25-30/h9-10,18-20,24,31H,2-8,11-17,21-23,25-26,30H2,1H3,(H,32,33)", "smiles": "O=C(NCC=1C=CC=C(C1)CN)CCNCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3204084, "pref_name": "SULFANILAMIDE, N(SUP 1)-(3,4-DIMETHYL-5-ISOXAZOLYL)-, LITHIUM SALT", "inchikey": "AOVGZDWJPDXLOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N3O3S.Li/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10;/h3-6,12,14H,1-2H3;/q-1;+1", "smiles": "[Li+].CC1=NOC(NS(=O)(=O)C2=CC=C([NH-])C=C2)=C1C"}, {"compound_id": 3248964, "pref_name": "2,4,6-TRIS(((2-((2-AMINOETHYL)AMINO)ETHYL)AMINO)METHYL)PHENOL", "inchikey": "UFHKHWHPROUYJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H45N9O/c22-1-4-25-7-10-28-15-18-13-19(16-29-11-8-26-5-2-23)21(31)20(14-18)17-30-12-9-27-6-3-24/h13-14,25-31H,1-12,15-17,22-24H2", "smiles": "NCCNCCNCc1cc(CNCCNCCN)c(O)c(CNCCNCCN)c1"}, {"compound_id": 3239200, "pref_name": "(E)-\u00df-METHOXY-A-METHYLSTYRENE", "inchikey": "ULUXLULNGFEVHJ-CMDGGOBGSA-N", "inchi": "InChI=1/C10H12O/c1-9(8-11-2)10-6-4-3-5-7-10/h3-8H,1-2H3", "smiles": "COC=C(/C)c1ccccc1"}, {"compound_id": 3212394, "pref_name": "A-PHENYLPYRIDINE-4-METHANOL", "inchikey": "MYKGGGPMKINROD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9,12,14H", "smiles": "OC(C=1C=CN=CC1)C=2C=CC=CC2"}, {"compound_id": 3457491, "pref_name": "3-HEPTYL-2,5-DIHYDROXYCYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "DUAKFSAYFGGZAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O4/c1-2-3-4-5-6-7-9-12(16)10(14)8-11(15)13(9)17/h8,14,17H,2-7H2,1H3", "smiles": "CCCCCCCC1=C(O)C(=O)C=C(O)C1=O"}, {"compound_id": 3226358, "pref_name": "MALONIC ACID, FLUORO-, DIETHYL ESTER", "inchikey": "GOWQBFVDZPZZFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(F)C(=O)OCC"}, {"compound_id": 3437968, "pref_name": "ETHYL 3-(3,4-DIMETHOXYPHENYL)-2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)ACRYLATE", "inchikey": "DYIIKUKGCMEQIB-HZHRSRAPSA-N", "inchi": "InChI=1S/C29H27NO7S/c1-4-36-28(32)23(15-19-7-14-24(34-2)25(16-19)35-3)20-8-12-22(13-9-20)37-21-10-5-18(6-11-21)17-26-27(31)30-29(33)38-26/h5-16,26H,4,17H2,1-3H3,(H,30,31,33)/b23-15+", "smiles": "CCOC(=O)\\C(=C\\c1ccc(OC)c(OC)c1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3235126, "pref_name": "4-ISOPROPYLCYCLOHEX-2-EN-1-ONE", "inchikey": "AANMVENRNJYEMK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3", "smiles": "O=C1C=CC(CC1)C(C)C"}, {"compound_id": 3251747, "pref_name": "10,11-DIHYDROCARBAMAZEPINE", "inchikey": "PHNLCHMJDSSPDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18)", "smiles": "NC(=O)N1c2ccccc2CCc2ccccc12"}, {"compound_id": 3431034, "pref_name": "2-CHLOROETHANOL", "inchikey": "SZIFAVKTNFCBPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2", "smiles": "OCCCl"}, {"compound_id": 3255850, "pref_name": "ETHYL 3-OXOVALERATE", "inchikey": "UDRCONFHWYGWFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3", "smiles": "CCOC(=O)CC(=O)CC"}, {"compound_id": 3460572, "pref_name": "N-(6-CHLOROBENZO[D]THIAZOL-2-YL)-5-(4-NITROPHENYL)-1,3,4-OXADIAZOL-2-AMINE", "inchikey": "JWMVWLMIVMDKLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8ClN5O3S.C2H6/c16-9-3-6-11-12(7-9)25-15(17-11)18-14-20-19-13(24-14)8-1-4-10(5-2-8)21(22)23;1-2/h1-7H,(H,17,18,20);1-2H3", "smiles": "CC.[O-][N+](=O)c1ccc(cc1)c2oc(Nc3nc4ccc(Cl)cc4s3)nn2"}, {"compound_id": 3224520, "pref_name": "2-NAPHTHALENESULFONIC ACID, 4-HYDROXY-7-[(1-OXODECYL)AMINO]-", "inchikey": "XMKRRRYSJWEMTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO5S/c1-2-3-4-5-6-7-8-9-20(23)21-16-10-11-18-15(12-16)13-17(14-19(18)22)27(24,25)26/h10-14,22H,2-9H2,1H3,(H,21,23)(H,24,25,26)", "smiles": "CCCCCCCCCC(=O)Nc1cc2c(cc1)c(O)cc(c2)S(=O)(=O)O"}, {"compound_id": 3205933, "pref_name": "1,2,4-BENZENETRIAMINE, N'-PHENYL-", "inchikey": "VOSLIUIVGWBSOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,15H,13-14H2", "smiles": "Nc1ccc(Nc2ccccc2)c(N)c1"}, {"compound_id": 2133377, "pref_name": "DEXMETHYLPHENIDATE", "inchikey": "DUGOZIWVEXMGBE-CHWSQXEVSA-N", "inchi": "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1", "smiles": "COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1"}, {"compound_id": 3442616, "pref_name": "4-{[(1R,4S,5R,8R,9S,12R,13R)-9-BROMO-1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.0^{4,13}.0^{8,13}]HEXADECAN-10-YL]AMINO}-2-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENOL", "inchikey": "VQNRKEDSFASNPQ-NVIWCITESA-N", "inchi": "InChI=1S/C28H42BrN3O5/c1-5-31-12-14-32(15-13-31)17-19-16-20(7-8-22(19)33)30-24-27(4,29)23-9-6-18(2)21-10-11-26(3)35-25(34-24)28(21,23)37-36-26/h7-8,16,18,21,23-25,30,33H,5-6,9-15,17H2,1-4H3/t18-,21+,23+,24?,25-,26-,27+,28-/m1/s1", "smiles": "CCN1CCN(Cc2cc(NC3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@]3(C)Br)[C@@]46OO5)ccc2O)CC1"}, {"compound_id": 3260918, "pref_name": "1-BUTYL-5-[3-(1-BUTYL-5-CYANO-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-3-PYRIDYL)ALLYLIDENE]-1,2,5,6-TETRAHYDRO-4-METHYL-2,6-DIOXONICOTINONITRILE", "inchikey": "BTXMQQSMQACNGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H28N4O4/c1-5-7-12-28-22(30)18(16(3)20(14-26)24(28)32)10-9-11-19-17(4)21(15-27)25(33)29(23(19)31)13-8-6-2/h9-11,30H,5-8,12-13H2,1-4H3", "smiles": "N#CC=1C(=O)N(C(=O)C(=CC=CC2=C(O)N(C(=O)C(C#N)=C2C)CCCC)C1C)CCCC"}, {"compound_id": 3249469, "pref_name": "ACETYLCAINE", "inchikey": "IDIFJUBLWASPDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO2/c1-4-9(5-2)6-7-11-8(3)10/h4-7H2,1-3H3", "smiles": "CCN(CC)CCOC(=O)C"}, {"compound_id": 3243786, "pref_name": "N-METHYLHOMOVERATRYLAMINE", "inchikey": "HNJWKRMESUMDQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-12-7-6-9-4-5-10(13-2)11(8-9)14-3/h4-5,8,12H,6-7H2,1-3H3", "smiles": "CNCCc1ccc(OC)c(OC)c1"}, {"compound_id": 3244101, "pref_name": "CI 18736", "inchikey": "JKTFCZKDYFSFAA-FMQUCBEESA-N", "inchi": "InChI=1S/2C17H15ClN4O2.Cr.2Na/c2*1-10-8-12(18)9-14(16(10)23)19-20-15-11(2)21-22(17(15)24)13-6-4-3-5-7-13;;;/h2*3-9H,1-2H3,(H2,19,20,21,23,24);;;/q;;+3;2*+1/p-3", "smiles": "[Na+].[Na+].[Cr+3]|1|2|3|4(|[O-]c5c(C)cc(Cl)cc5N|1=NC6=C(C)[N-]N(c7ccccc7)C6=O|2)|[O-]c8c(C)cc(Cl)cc8N|3=NC9=C(C)[N-]N(c%10ccccc%10)C9=O|4.[H+]"}, {"compound_id": 3260364, "pref_name": "1-[3-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]-2,2,2-TRIFLUOROETHAN-1-ONE", "inchikey": "KPHAJQJWTSUTQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3ClF6O/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3H", "smiles": "FC(F)(F)C(=O)c1cc(Cl)cc(c1)C(F)(F)F"}, {"compound_id": 3441016, "pref_name": "METHYL 3-(4-ACETYLPHENYL)PROPANOATE", "inchikey": "JSMIOKNEVAVMBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-9(13)11-6-3-10(4-7-11)5-8-12(14)15-2/h3-4,6-7H,5,8H2,1-2H3", "smiles": "COC(=O)CCc1ccc(cc1)C(=O)C"}, {"compound_id": 3441382, "pref_name": "1-HYDROXY-2-BUTOXYBENZENE", "inchikey": "KKOWXJFINYUXEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-2-3-8-12-10-7-5-4-6-9(10)11/h4-7,11H,2-3,8H2,1H3", "smiles": "CCCCOc1ccccc1O"}, {"compound_id": 3247663, "pref_name": "3,3,5-TRIMETHYLCYCLOHEXYL SALICYLATE", "inchikey": "WSSJONWNBBTCMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3", "smiles": "CC1CC(CC(C)(C)C1)OC(=O)c1ccccc1O"}, {"compound_id": 3452207, "pref_name": "1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-7-[4-{5-(2-OXO-2-PTOLYLETHYLTHIO)-1,3,4-THIADIAZOL-2-YL}PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "ZAQQOSDWHFKPCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26FN5O4S2/c1-16-2-4-17(5-3-16)24(35)15-39-28-31-30-27(40-28)33-10-8-32(9-11-33)23-13-22-19(12-21(23)29)25(36)20(26(37)38)14-34(22)18-6-7-18/h2-5,12-14,18H,6-11,15H2,1H3,(H,37,38)", "smiles": "Cc1ccc(cc1)C(=O)CSc2nnc(s2)N3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6"}, {"compound_id": 3240924, "pref_name": "2-AMINO-2-ETHYL-1,3-PROPANEDIOL", "inchikey": "IOAOAKDONABGPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3", "smiles": "CCC(N)(CO)CO"}, {"compound_id": 3225611, "pref_name": "N-DESMETHYL CLARITHROMYCIN (CLARITHROMYCIN MET 2 -733)", "inchikey": "CIJTVUQEURKBDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC"}, {"compound_id": 3205180, "pref_name": "2-BROMOBUTYRIC ACID", "inchikey": "YAQLSKVCTLCIIE-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)", "smiles": "O=C(O)C(Br)CC"}, {"compound_id": 3223070, "pref_name": "BENZHYDRYL 5-OXO-L-PROLINATE", "inchikey": "PEVMOWGDBVQWCM-HNNXBMFYSA-N", "inchi": "InChI=1S/C18H17NO3/c20-16-12-11-15(19-16)18(21)22-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,19,20)/t15-/m0/s1", "smiles": "O=C(OC(c1ccccc1)c1ccccc1)C1CCC(=O)N1"}, {"compound_id": 3197444, "pref_name": "2-ETHYL-5-METHOXYPYRAZINE", "inchikey": "WPGWHDYIRYZAHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O/c1-3-6-4-9-7(10-2)5-8-6/h4-5H,3H2,1-2H3", "smiles": "CCC1=CN=C(C=N1)OC;CCc1cnc(OC)cn1"}, {"compound_id": 3450410, "pref_name": "3-AMINO-5-CHLORO-2-((2,4-DICHLOROPHENOXY)METHYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "XGZCGVRMOZUUTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl3N3O2/c16-8-4-5-12(10(18)6-8)23-7-13-20-11-3-1-2-9(17)14(11)15(22)21(13)19/h1-6H,7,19H2", "smiles": "NN1C(=Nc2cccc(Cl)c2C1=O)COc3ccc(Cl)cc3Cl"}, {"compound_id": 3242671, "pref_name": "2-BUTANOL, 3-METHYL-, ACETAT", "inchikey": "ZLSXRPTWWRGMTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-5(2)6(3)9-7(4)8/h5-6H,1-4H3", "smiles": "CC(C)C(C)OC(C)=O"}, {"compound_id": 3455254, "pref_name": "3-MESITYL-4-(2-(METHOXYIMINO)-2-PHENYLACETYL)-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "AIRCJSSILSDVSC-SLEBQGDGSA-N", "inchi": "InChI=1S/C26H27NO4/c1-16-14-17(2)20(18(3)15-16)21-22(26(31-25(21)29)12-8-9-13-26)24(28)23(27-30-4)19-10-6-5-7-11-19/h5-7,10-11,14-15H,8-9,12-13H2,1-4H3/b27-23+", "smiles": "CO\\N=C(\\C(=O)C1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C)/c4ccccc4"}, {"compound_id": 3203848, "pref_name": "METHYL 2-METHYLFURAN-3-CARBOXYLATE", "inchikey": "UVRRIABXNIGUJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-5-6(3-4-10-5)7(8)9-2/h3-4H,1-2H3", "smiles": "COC(=O)c1c(C)occ1"}, {"compound_id": 3261835, "pref_name": "CINNAMAVERINE", "inchikey": "UTTZVFFEPWFVRY-LVZFUZTISA-N", "inchi": "InChI=1S/C21H25NO2/c1-3-22(4-2)15-16-24-21(23)20(19-13-9-6-10-14-19)17-18-11-7-5-8-12-18/h5-14,17H,3-4,15-16H2,1-2H3/b20-17+", "smiles": "CCN(CC)CCOC(=O)C(=C/c1ccccc1)/c2ccccc2;[H+].[Cl-].CCN(CC)CCOC(=O)C(=C/c1ccccc1)/c2ccccc2"}, {"compound_id": 3228665, "pref_name": "4-HEPTYLPHENYL 4-HEPTYLBENZOATE", "inchikey": "PWXQVCFBGSAERC-UHFFFAOYSA-N", "inchi": "InChI=1/C27H38O2/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)27(28)29-26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3", "smiles": "O=C(OC1=CC=C(C=C1)CCCCCCC)C2=CC=C(C=C2)CCCCCCC"}, {"compound_id": 3244001, "pref_name": "1H,1H,5H-PERFLUOROPENTANOL", "inchikey": "JUGSKHLZINSXPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4F8O/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h2,14H,1H2", "smiles": "C(C(C(C(C(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3446916, "pref_name": "N-(3-CHLOROPHENYL)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "AGFXTIZGILKRIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClF3N3O2/c1-26-10-16(17(27)24-15-7-3-6-14(20)9-15)18(25-26)28-11-12-4-2-5-13(8-12)19(21,22)23/h2-10H,11H2,1H3,(H,24,27)", "smiles": "Cn1cc(C(=O)Nc2cccc(Cl)c2)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3439147, "pref_name": "4-(4-MORPHOLIN-4-YL-6-PHENYLAMINO-[1,3,5]TRIAZINE-2-YLOXY)-CHROMEN-2-ONE", "inchikey": "UWIRTWKAFOTFLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N5O4/c28-19-14-18(16-8-4-5-9-17(16)30-19)31-22-25-20(23-15-6-2-1-3-7-15)24-21(26-22)27-10-12-29-13-11-27/h1-9,14H,10-13H2,(H,23,24,25,26)", "smiles": "O=C1Oc2ccccc2C(=C1)Oc3nc(Nc4ccccc4)nc(n3)N5CCOCC5"}, {"compound_id": 2127803, "pref_name": "PF-06840003", "inchikey": "MXKLDYKORJEOPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9FN2O2/c13-6-1-2-10-7(3-6)9(5-14-10)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)", "smiles": "O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1"}, {"compound_id": 3211661, "pref_name": "2,5-BIS(4-METHOXYPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "ASDRGEKUFQCMBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O3/c1-19-13-7-3-11(4-8-13)15-17-18-16(21-15)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)c1nnc(o1)c1ccc(OC)cc1"}, {"compound_id": 3245760, "pref_name": "2-ACETYLTHIAZOLE", "inchikey": "MOMFXATYAINJML-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3", "smiles": "CC(=O)c1sccn1"}, {"compound_id": 3201768, "pref_name": "2',3'-DIDEOXYINOSINE", "inchikey": "BXZVVICBKDXVGW-NKWVEPMBSA-N", "inchi": "InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1", "smiles": "O=C3/N=CNc1c3ncn1[C@@H]2O[C@@H](CC2)CO"}, {"compound_id": 3199496, "pref_name": "4-CHLORO-2,3-DIMETHYL-1-OXO-1LAMBDA\u2075-PYRIDINE", "inchikey": "MCUYHRNUDDANSO-UHFFFAOYSA-N", "smiles": "Cc1c(Cl)cc[n+]([O-])c1C"}, {"compound_id": 3245219, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-(4-METHOXYPHENYL)-4-(PHENYLAZO)-", "inchikey": "QJRPFHLNEGGALO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H19N3O3/c1-30-19-13-11-17(12-14-19)25-24(29)21-15-16-7-5-6-10-20(16)22(23(21)28)27-26-18-8-3-2-4-9-18/h2-15,28H,1H3,(H,25,29)", "smiles": "O=C(NC1=CC=C(OC)C=C1)C2=CC=3C=CC=CC3C(N=NC=4C=CC=CC4)=C2O"}, {"compound_id": 3258794, "pref_name": "BISDEQUALINIUM", "inchikey": "ZFWYZPJOMMIRAM-UHFFFAOYSA-P", "inchi": "InChI=1S/C40H56N4/c1-33-31-37-35-23-15-17-25-39(35)43(33)29-21-13-9-5-6-10-14-22-30-44-34(2)32-38(36-24-16-18-26-40(36)44)42-28-20-12-8-4-3-7-11-19-27-41-37/h15-18,23-26,31-32H,3-14,19-22,27-30H2,1-2H3/p+2", "smiles": "Cc1cc2NCCCCCCCCCCNc3cc(C)[n+](CCCCCCCCCC[n+]1c1ccccc21)c1ccccc31"}, {"compound_id": 3253884, "pref_name": "N-(2,4-DINITROPHENYL)-3-PHENYL-L-ALANINE", "inchikey": "HJQHTLAEPSKXQJ-ZDUSSCGKSA-N", "inchi": "InChI=1/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16H,8H2,(H,19,20)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC=2C=CC=CC2"}, {"compound_id": 3430780, "pref_name": "2-(4-(4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)PHENYL)ACETIC ACID", "inchikey": "RITVGOCDMOWMEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N4O3/c1-28-16-4-2-3-14(10-16)17-11-25(21-19(17)20(22)23-12-24-21)15-7-5-13(6-8-15)9-18(26)27/h2-8,10-12H,9H2,1H3,(H,26,27)(H2,22,23,24)", "smiles": "COc1cccc(c1)c2cn(c3ccc(CC(=O)O)cc3)c4ncnc(N)c24"}, {"compound_id": 2124884, "pref_name": "PAMIDRONATE DISODIUM", "inchikey": "CZYWHNTUXNGDGR-UHFFFAOYSA-L", "inchi": "InChI=1S/C3H11NO7P2.2Na.5H2O/c4-2-1-3(5,12(6,7)8)13(9,10)11;;;;;;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;;5*1H2/q;2*+1;;;;;/p-2", "smiles": "NCCC(O)(P(=O)([O-])O)P(=O)([O-])O.O.O.O.O.O.[Na+].[Na+]"}, {"compound_id": 3435514, "pref_name": "N'-TERT-BUTYL-N'-(3-CHLOROBENZOYL)-2-METHYLBENZOFURAN-4-CARBOHYDRAZIDE", "inchikey": "IRCIKNVQJQEPOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O3/c1-13-11-17-16(9-6-10-18(17)27-13)19(25)23-24(21(2,3)4)20(26)14-7-5-8-15(22)12-14/h5-12H,1-4H3,(H,23,25)", "smiles": "Cc1oc2cccc(C(=O)NN(C(=O)c3cccc(Cl)c3)C(C)(C)C)c2c1"}, {"compound_id": 3452194, "pref_name": "4-{4-[1-ACETYL-5-(4-FLUORO-PHENYL)-4,5-DIHYDRO-1HPYRAZOL-3-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "LYIJHNXNXOCODR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20FN3O3/c1-16(31)30-24(18-6-10-19(27)11-7-18)14-22(29-30)17-8-12-20(13-9-17)28-23-15-26(32)33-25-5-3-2-4-21(23)25/h2-13,15,24,28H,14H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(F)cc2)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3446930, "pref_name": "N-ETHOXY-1-PROPYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "FJNQBYOPZMIYNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20F3N3O3/c1-3-8-23-10-14(15(24)22-26-4-2)16(21-23)25-11-12-6-5-7-13(9-12)17(18,19)20/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,22,24)", "smiles": "CCCn1cc(C(=O)NOCC)c(OCc2cccc(c2)C(F)(F)F)n1"}, {"compound_id": 3212083, "pref_name": "2,6-DIBROMO-3,4-XYLENOL", "inchikey": "KIVOOVZNPGTYDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Br2O/c1-4-3-6(9)8(11)7(10)5(4)2/h3,11H,1-2H3", "smiles": "Cc1c(C)c(Br)c(O)c(Br)c1"}, {"compound_id": 3193926, "pref_name": "BLACK PN", "inchikey": "GLYGUVLXVFKNKD-HEDYODHQSA-N", "inchi": "InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,32H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4/b31-30?,33-27-;;;;", "smiles": "[Na+].[Na+].[Na+].[Na+].CC(=O)Nc1ccc(c2C=C(/C(=N/Nc3ccc(N=Nc4ccc(cc4)[S]([O-])(=O)=O)c5ccc(cc35)[S]([O-])(=O)=O)C(=O)c12)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3437428, "pref_name": "PROPAN-2-YL 2-[4-(2-METHYLPROPYL)PHENYL]PROPANOATE", "inchikey": "RVZWLHIFEPTVBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-11(2)10-14-6-8-15(9-7-14)13(5)16(17)18-12(3)4/h6-9,11-13H,10H2,1-5H3", "smiles": "CC(C)Cc1ccc(cc1)C(C)C(=O)OC(C)C"}, {"compound_id": 3224728, "pref_name": "2-NAPHTHALENESULFONIC ACID, 1-AMINO-4-[(4-METHYL-2-SULFOPHENYL)AZO]-, CALCIUM SALT (1:1)", "inchikey": "DAECNVZEQKEXCN-UHFFFAOYSA-L", "inchi": "InChI=1S/C17H15N3O6S2/c1-10-6-7-13(15(8-10)27(21,22)23)19-20-14-9-16(28(24,25)26)17(18)12-5-3-2-4-11(12)14/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26)/b20-19+", "smiles": "[Ca++].Cc1ccc(N=Nc2cc(c(N)c3ccccc23)S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-]"}, {"compound_id": 3204331, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-[(4-METHOXYPHENYL)AMINO]-", "inchikey": "MMFCPKYGMSQKCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O3/c1-26-13-8-6-12(7-9-13)23-17-11-10-16(22)18-19(17)21(25)15-5-3-2-4-14(15)20(18)24/h2-11,23H,22H2,1H3", "smiles": "COc1ccc(Nc2ccc(N)c3c2C(=O)c2c(cccc2)C3=O)cc1"}, {"compound_id": 3255474, "pref_name": "BUTYL LACTATE", "inchikey": "MRABAEUHTLLEML-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3", "smiles": "CCCCOC(=O)C(C)O"}, {"compound_id": 3255015, "pref_name": "3,8-DIHYDROXY-3-(HYDROXYMETHYL)-9-METHYL-6-METHYLIDENEDECAHYDROAZULENO[4,5-B]FURAN-2(3H)-ONE (CYNARATRIOL)", "inchikey": "OHBHGGYGWZIWCX-VCSRPQGHSA-N", "inchi": "InChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3/t8-,9+,10-,11+,12+,13+,15-/m0/s1", "smiles": "C[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@@H](CCC2=C)[C@](C(=O)O3)(CO)O)O"}, {"compound_id": 3454886, "pref_name": "METHYL 3-(2,5-DICHLOROPHENYLCARBAMOYL)-5,6-DIMETHYLPYRAZINE-2-CARBOXYLATE", "inchikey": "ZVSOEVFKYNKINZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2N3O3/c1-7-8(2)19-13(15(22)23-3)12(18-7)14(21)20-11-6-9(16)4-5-10(11)17/h4-6H,1-3H3,(H,20,21)", "smiles": "COC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2Cl"}, {"compound_id": 3229031, "pref_name": "3-NITROBUTAN-2-OL", "inchikey": "OJVOGABFNZDOOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NO3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3", "smiles": "O=[N+]([O-])C(C)C(O)C"}, {"compound_id": 3439574, "pref_name": "4-(1,3-DIPHENYL-1H-PYRAZOL-4-YL)-1-(4-FLUOROPHENYL)-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "CRZMVWDQIALVOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24FN3O2/c31-21-14-16-23(17-15-21)34-26-12-7-13-27(35)29(26)24(18-28(34)36)25-19-33(22-10-5-2-6-11-22)32-30(25)20-8-3-1-4-9-20/h1-6,8-11,14-17,19,24H,7,12-13,18H2", "smiles": "Fc1ccc(cc1)N2C(=O)CC(C3=C2CCCC3=O)c4cn(nc4c5ccccc5)c6ccccc6"}, {"compound_id": 3217176, "pref_name": "4,5-DIHYDRO-2-[(2,4,6-TRIMETHYLPHENYL)METHYL]-1H-IMIDAZOLE MONOHYDROCHLORIDE", "inchikey": "PPDOMMDYAGCCGF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2.ClH/c1-9-6-10(2)12(11(3)7-9)8-13-14-4-5-15-13;/h6-7H,4-5,8H2,1-3H3,(H,14,15);1H", "smiles": "Cl.N1=C(NCC1)CC=2C(=CC(=CC2C)C)C"}, {"compound_id": 2320487, "pref_name": "XAMOTEROL FUMARATE", "inchikey": "QEDVGROSOZBGOZ-WXXKFALUSA-N", "inchi": "InChI=1S/2C16H25N3O5.C4H4O4/c2*20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19;5-3(6)1-2-4(7)8/h2*1-4,14,17,20-21H,5-12H2,(H,18,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+", "smiles": "O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3242506, "pref_name": "SALICYLURATE", "inchikey": "ONJSZLXSECQROL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)", "smiles": "OC(=O)CNC(=O)c1ccccc1O"}, {"compound_id": 3199372, "pref_name": "3-HYDROXYDECANEDIOIC ACID", "inchikey": "OQYZCCKCJQWHIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)", "smiles": "OC(CCCCCCC(O)=O)CC(O)=O"}, {"compound_id": 3440815, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(4-CHLOROPHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "CMRYGDZCDGOBTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14Cl2FN3S/c1-11-10-16(12-6-8-13(21)9-7-12)27-18(11)20-24-19(25-26(20)2)17-14(22)4-3-5-15(17)23/h3-10H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(Cl)cc4"}, {"compound_id": 3219116, "pref_name": "BUTANEDIOIC ACID, 2-SULFO-, 1,4-DIPENTYL ESTER, SODIUM SALT (1:1)", "inchikey": "UMEWSJNRBXKWKZ-UHFFFAOYSA-M", "inchi": "InChI=1/C14H26O7S.Na/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2;/h12H,3-11H2,1-2H3,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].CCCCCOC(=O)CC(C(=O)OCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3210266, "pref_name": "2-ETHYL-3,5-DIMETHYLPYRIDINE", "inchikey": "QLUUXTUCKOZMEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-4-9-8(3)5-7(2)6-10-9/h5-6H,4H2,1-3H3", "smiles": "CCc1ncc(C)cc1C"}, {"compound_id": 2127956, "pref_name": "PYRIDOSTIGMINE", "inchikey": "RVOLLAQWKVFTGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1", "smiles": "CN(C)C(=O)Oc1ccc[n+](C)c1"}, {"compound_id": 3459399, "pref_name": "11-(3-(DIMETHYLAMINO)PROPYLAMINO)-5-METHYL-5HINDOLO[2,3-B]QUINOLINE-9-CARBOXYLIC ACID", "inchikey": "HGPMOFFVHNVOOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N4O2/c1-25(2)12-6-11-23-20-15-7-4-5-8-18(15)26(3)21-19(20)16-13-14(22(27)28)9-10-17(16)24-21/h4-5,7-10,13,16-17,23H,6,11-12H2,1-3H3,(H,27,28)", "smiles": "CN(C)CCCNC1=C2C3C=C(C=CC3N=C2N(C)c4ccccc14)C(=O)O"}, {"compound_id": 3441189, "pref_name": "METHYL 2,6-DIMETHOXYBENZOATE", "inchikey": "XLXVNKPXOIYLLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-7-5-4-6-8(13-2)9(7)10(11)14-3/h4-6H,1-3H3", "smiles": "COC(=O)c1c(OC)cccc1OC"}, {"compound_id": 3242972, "pref_name": "2,2-BIS[(OXIRANYLMETHOXY)METHYL]PROPANE-1,3-DIOL", "inchikey": "FGPFIXISGWXSCE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O6/c12-5-11(6-13,7-14-1-9-3-16-9)8-15-2-10-4-17-10/h9-10,12-13H,1-8H2", "smiles": "OCC(CO)(COCC1OC1)COCC2OC2"}, {"compound_id": 3241320, "pref_name": "5-METHYL-3-ISOXAZOLAMINE", "inchikey": "FKPXGNGUVSHWQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6)", "smiles": "Cc1cc(N)no1"}, {"compound_id": 3436561, "pref_name": "ETHYL N-[3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENY-YL]GLYCINATE", "inchikey": "QMSNIUNROXDEHM-GQCTYLIASA-N", "inchi": "InChI=1S/C13H15NO5/c1-2-19-13(18)8-14-12(17)6-4-9-3-5-10(15)11(16)7-9/h3-7,15-16H,2,8H2,1H3,(H,14,17)/b6-4+", "smiles": "CCOC(=O)CNC(=O)\\C=C\\c1ccc(O)c(O)c1"}, {"compound_id": 3205977, "pref_name": "1-(2-ISOBUTOXY-1-METHYLETHOXY)PROPAN-2-OL", "inchikey": "IRMJKQPPTUZTNE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O3/c1-8(2)5-12-7-10(4)13-6-9(3)11/h8-11H,5-7H2,1-4H3", "smiles": "OC(C)COC(C)COCC(C)C"}, {"compound_id": 3199941, "pref_name": "4-METHYL-2-(1-PHENYLETHYL)-1,3-DIOXOLANE", "inchikey": "KHLVXMUGPANNQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3", "smiles": "CC1COC(O1)C(C)c2ccccc2"}, {"compound_id": 3453558, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-1-(DIFLUOROMETHYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "DZJNGGXRJQANBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClF2N3O/c1-10-13(18)14(23(22-10)16(19)20)15(24)21-9-11-5-7-12(8-6-11)17(2,3)4/h5-8,16H,9H2,1-4H3,(H,21,24)", "smiles": "Cc1nn(C(F)F)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl"}, {"compound_id": 3234950, "pref_name": "1,2,3,4-TETRAHYDRO-1-NITRONAPHTHALENE", "inchikey": "USQUNNYHRYDWDE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2", "smiles": "O=[N+]([O-])C1C=2C=CC=CC2CCC1"}, {"compound_id": 3246715, "pref_name": "6H-DIBENZ[C,E][1,2]OXAPHOSPHORIN 6-OXIDE", "inchikey": "VBQRUYIOTHNGOP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9O2P/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15/h1-8,15H", "smiles": "O=P1OC=2C=CC=CC2C=3C=CC=CC31"}, {"compound_id": 3213314, "pref_name": "LF 2-0254", "inchikey": "LSOOAIGMAKPJKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32ClN3O8/c1-18-25(28(35)39-3)27(20-5-4-6-23(15-20)34(37)38)26(19(2)32-18)29(36)40-16-24-17-41-30(42-24)11-13-33(14-12-30)22-9-7-21(31)8-10-22/h4-10,15,24-25,27H,11-14,16-17H2,1-3H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCC3COC4(CCN(CC4)c5ccc(Cl)cc5)O3)C"}, {"compound_id": 3432917, "pref_name": "ATRINOSITOL", "inchikey": "GKDKOMAJZATYAY-UOTPTPDRSA-N", "inchi": "InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4-,5-,6-/m1/s1", "smiles": "O[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O"}, {"compound_id": 3213689, "pref_name": "TRIPHENYLARSINE", "inchikey": "BPLUKJNHPBNVQL-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15As/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "c1ccc(cc1)[As](c2ccccc2)c3ccccc3"}, {"compound_id": 3245544, "pref_name": "DIMETHOXYMETHYLSILANE", "inchikey": "XYYQWMDBQFSCPB-UHFFFAOYSA-N", "inchi": "InChI=1/C3H10O2Si/c1-4-3(6)5-2/h3H,1-2,6H3", "smiles": "O(C)C(OC)[SiH3]"}, {"compound_id": 2128203, "pref_name": "SIMEPREVIR", "inchikey": "JTZZSQYMACOLNN-VDWJNHBNSA-N", "inchi": "InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1", "smiles": "COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C"}, {"compound_id": 3219406, "pref_name": "4-PHENYL-1-(P-TOLYLSULPHONYL)PIPERAZINE", "inchikey": "UUVXQOJRYRAKLO-UHFFFAOYSA-N", "inchi": "InChI=1/C17H20N2O2S/c1-15-7-9-17(10-8-15)22(20,21)19-13-11-18(12-14-19)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)C)N2CCN(C=3C=CC=CC3)CC2"}, {"compound_id": 3444290, "pref_name": "2-(5-(4-CHLOROPHENYL)-3-(THIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-OXOETHYL MORPHOLINE-4-CARBODITHIOATE", "inchikey": "BOSNRDWCEWRAAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3O2S3/c21-15-5-3-14(4-6-15)17-12-16(18-2-1-11-28-18)22-24(17)19(25)13-29-20(27)23-7-9-26-10-8-23/h1-6,11,17H,7-10,12-13H2", "smiles": "Clc1ccc(cc1)C2CC(=NN2C(=O)CSC(=S)N3CCOCC3)c4cccs4"}, {"compound_id": 3258465, "pref_name": "2-(PHENYLIMINO)OXAZOLIDINE-3-ETHANOL", "inchikey": "FSRIRISNMXWUNL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14N2O2/c14-8-6-13-7-9-15-11(13)12-10-4-2-1-3-5-10/h1-5,14H,6-9H2", "smiles": "OCCN1C(=NC=2C=CC=CC2)OCC1"}, {"compound_id": 3208572, "pref_name": "NIFURVIDINE", "inchikey": "ACKMNMNAWGSMBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N3O4/c1-7-12-8(6-10(15)13-7)2-3-9-4-5-11(18-9)14(16)17/h2-5H,6H2,1H3", "smiles": "CC1=NC(=O)C=C(N1)/C=C/c2oc(cc2)[N+]([O-])=O"}, {"compound_id": 3249639, "pref_name": "OXELADIN", "inchikey": "IQADUMSPOQKAAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3", "smiles": "CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1"}, {"compound_id": 3442378, "pref_name": "(DIMETHOXYPHOSPHORYL)(PHENYL)METHYL 2-(4-CHLOROPHENOXY)ACETATE", "inchikey": "LAZQUFCLSFRUGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClO6P/c1-21-25(20,22-2)17(13-6-4-3-5-7-13)24-16(19)12-23-15-10-8-14(18)9-11-15/h3-11,17H,12H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1)c2ccccc2"}, {"compound_id": 3208267, "pref_name": "3-FLUORO-4-NITROANILINE", "inchikey": "KKQPNAPYVIIXFB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5FN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2", "smiles": "O=[N+]([O-])C1=CC=C(N)C=C1F"}, {"compound_id": 3194777, "pref_name": "POTASSIUM 2-[ETHYL[4-[(6-METHYL-2-BENZOTHIAZOL-YL)AZO]PHENYL]AMINO]ETHANESULPHONATE", "inchikey": "IREMWFXZQYJDFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O3S2/c1-3-22(10-11-27(23,24)25)15-7-5-14(6-8-15)20-21-18-19-16-9-4-13(2)12-17(16)26-18/h4-9,12H,3,10-11H2,1-2H3,(H,23,24,25)", "smiles": "[K+].CCN(CC[S]([O-])(=O)=O)c1ccc(cc1)N=Nc2sc3cc(C)ccc3n2"}, {"compound_id": 3246701, "pref_name": "11-PHENYLUNDECANOIC ACID", "inchikey": "AUQIXRHHSITZFM-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14H,1-6,8,11-12,15H2,(H,18,19)", "smiles": "O=C(O)CCCCCCCCCCC=1C=CC=CC1"}, {"compound_id": 3445303, "pref_name": "4-[5-(3,4,5-TRIMETHOXYPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-3-PYRAZOLYL]-2-METHYLPHENOL", "inchikey": "JJNNOPDFWXYFNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N2O4/c1-16-12-17(10-11-22(16)28)20-15-21(27(26-20)19-8-6-5-7-9-19)18-13-23(29-2)25(31-4)24(14-18)30-3/h5-14,21,28H,15H2,1-4H3", "smiles": "COc1cc(cc(OC)c1OC)C2CC(=NN2c3ccccc3)c4ccc(O)c(C)c4"}, {"compound_id": 3231330, "pref_name": "BENZENAMINE, N,3-DIMETHYL-", "inchikey": "FBGJJTQNZVNEQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3", "smiles": "CNc1cc(C)ccc1"}, {"compound_id": 3212088, "pref_name": "3,5-DIAZAINDOLE", "inchikey": "UBOOKRVGOBKDMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N3/c1-2-7-3-6-5(1)8-4-9-6/h1-4H,(H,8,9)", "smiles": "C1=NC2=C([NH]1)C=NC=C2"}, {"compound_id": 3198939, "pref_name": "BENZENAMINE, 4-PROPOXY-", "inchikey": "DWOIGSLSPPLRKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6H,2,7,10H2,1H3", "smiles": "CCCOc1ccc(N)cc1"}, {"compound_id": 3442730, "pref_name": "1-BENZYL-3-(4-BUTYLPHENYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "TYLIBYHOKOITGW-FIUXLVOVSA-N", "inchi": "InChI=1S/C29H36N2O6/c1-5-6-10-19-13-15-21(16-14-19)31-23(32)17-22(30(28(31)33)18-20-11-8-7-9-12-20)24-25(34-4)26-27(35-24)37-29(2,3)36-26/h7-9,11-16,22,24-27H,5-6,10,17-18H2,1-4H3/t22?,24-,25+,26-,27-/m1/s1", "smiles": "CCCCc1ccc(cc1)N2C(=O)CC([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)N(Cc5ccccc5)C2=O"}, {"compound_id": 3437215, "pref_name": "DIETHYL 2,6-DIMETHYL-4-(4-OXO-6-PHENYL-4H-PYRAN-2-YL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "WBAJWMOLLBVXAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25NO6/c1-5-29-23(27)20-14(3)25-15(4)21(24(28)30-6-2)22(20)19-13-17(26)12-18(31-19)16-10-8-7-9-11-16/h7-13,22,25H,5-6H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1C2=CC(=O)C=C(O2)c3ccccc3)C(=O)OCC)C"}, {"compound_id": 3253729, "pref_name": "METHISOSILDENAFIL", "inchikey": "NFSWSZIPXJAYLR-GASCZTMLSA-N", "inchi": "InChI=1S/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+", "smiles": "CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1C[C@H](C)N[C@H](C)C1"}, {"compound_id": 3253301, "pref_name": "DECAHYDROISOQUINOLINE", "inchikey": "NENLYAQPNATJSU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2", "smiles": "N1CCC2CCCCC2C1"}, {"compound_id": 3218576, "pref_name": "METHYLETHYLTEREPHTHALATE", "inchikey": "SGPZSOQUJLFTMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c1-3-15-11(13)9-6-4-8(5-7-9)10(12)14-2/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)C1=CC=C(C=C1)C(=O)OC"}, {"compound_id": 3207675, "pref_name": "N'-[2-(METHACRYLOYLOXY)ETHYL]-N,N,N,N',N'-PENTAMETHYL-N,N'-(2-HYDROXYPROPANE-1,3-DIYL)DIAMMONIUM DICHLORIDE", "inchikey": "HNNQYELRKVFQMU-UHFFFAOYSA-L", "inchi": "InChI=1/C14H30N2O3.2ClH/c1-12(2)14(18)19-9-8-16(6,7)11-13(17)10-15(3,4)5;;/h13,17H,1,8-11H2,2-7H3;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].O=C(OCC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=C)C"}, {"compound_id": 3225550, "pref_name": "CIMATEROL", "inchikey": "BUXRLJCGHZZYNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3", "smiles": "CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O"}, {"compound_id": 3249675, "pref_name": "GUAIACOL ISOBUTYRATE", "inchikey": "YXJFCJJDNPANPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-8(2)11(12)14-10-7-5-4-6-9(10)13-3/h4-8H,1-3H3", "smiles": "O=C(Oc1ccccc1OC)C(C)C"}, {"compound_id": 3244379, "pref_name": "MERCURY,((DIHYDROXYPROPYL)THIO)METHYL-", "inchikey": "SGPCGQHSTZVQMA-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H8O2S.CH3.Hg/c4-1-3(5)2-6;;/h3-6H,1-2H2;1H3;/q;;+1/p-1", "smiles": "C[Hg]SCC(O)CO"}, {"compound_id": 3197392, "pref_name": "2,2'-METHYLENEBIS(4-CHLORO-5-ISOPROPYL-M-CRESOL)", "inchikey": "XNZXHUFTLHPYJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26Cl2O2/c1-10(2)14-8-18(24)16(12(5)20(14)22)7-17-13(6)21(23)15(11(3)4)9-19(17)25/h8-11,24-25H,7H2,1-6H3", "smiles": "CC(C)c1c(Cl)c(C)c(Cc2c(C)c(Cl)c(cc2O)C(C)C)c(O)c1"}, {"compound_id": 3256838, "pref_name": "2-METHYLHEPTADECAN-1-OL", "inchikey": "DMNPDGLMNXDSPT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17-19/h18-19H,3-17H2,1-2H3", "smiles": "OCC(C)CCCCCCCCCCCCCCC"}, {"compound_id": 3237152, "pref_name": "2-PROPYLQUINOLINE", "inchikey": "IZXJPGLOYYDHRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11/h3-4,6-9H,2,5H2,1H3", "smiles": "CCCc1ccc2ccccc2n1"}, {"compound_id": 3451938, "pref_name": "1-ETHYL-6-FLUORO-1,4-DIHYDRO-7-[4-((5-NITROFURAN-2-YL)METHYL)PIPERAZIN-1-YL]-4-OXO-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID", "inchikey": "QEFHHXYPOAXRJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20FN5O6/c1-2-24-11-14(20(28)29)17(27)13-9-15(21)19(22-18(13)24)25-7-5-23(6-8-25)10-12-3-4-16(32-12)26(30)31/h3-4,9,11H,2,5-8,10H2,1H3,(H,28,29)", "smiles": "CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCN(Cc4oc(cc4)[N+](=O)[O-])CC3"}, {"compound_id": 3216799, "pref_name": "9-OCTADECENOIC ACID (9Z)-, (2-HYDROXY-1,3,2-DIOXABOROLAN-4-YL)METHYL", "inchikey": "XBSXRZOJVFMYRV-KTKRTIGZSA-N", "inchi": "InChI=1S/C21H39BO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)25-18-20-19-26-22(24)27-20/h9-10,20,24H,2-8,11-19H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCC1COB(O)O1"}, {"compound_id": 3260366, "pref_name": "SODIUM N-STEAROYL-L-SERINATE", "inchikey": "AJDJGUAWEVOKSZ-FYZYNONXSA-M", "inchi": "InChI=1/C21H41NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26;/h19,23H,2-18H2,1H3,(H,22,24)(H,25,26);/q;+1/p-1", "smiles": "[Na+].O=C(NC(C(=O)[O-])CO)CCCCCCCCCCCCCCCCC"}, {"compound_id": 2123860, "pref_name": "ERIBULIN MESYLATE", "inchikey": "QAMYWGZHLCQOOJ-WRNBYXCMSA-N", "inchi": "InChI=1S/C40H59NO11.CH4O3S/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41;1-5(2,3)4/h19,23-39,43H,2-3,5-18,41H2,1,4H3;1H3,(H,2,3,4)/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+;/m1./s1", "smiles": "C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.CS(=O)(=O)O"}, {"compound_id": 3213515, "pref_name": "ATORVASTATIN LACTONE", "inchikey": "OUCSEDFVYPBLLF-KAYWLYCHSA-N", "inchi": "InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1", "smiles": "CC(C)c1n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c(c3ccc(F)cc3)c(c4ccccc4)c1C(=O)Nc5ccccc5"}, {"compound_id": 3230065, "pref_name": "ETHYL 4-CYANO-4-[(4-FLUOROPHENYL)AMINO]PIPERIDINE-1-CARBOXYLATE", "inchikey": "RVQMEQKLGGYJNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18FN3O2/c1-2-21-14(20)19-9-7-15(11-17,8-10-19)18-13-5-3-12(16)4-6-13/h3-6,18H,2,7-10H2,1H3", "smiles": "N#CC1(NC2=CC=C(F)C=C2)CCN(C(=O)OCC)CC1"}, {"compound_id": 3238024, "pref_name": "BORONIC ACID, (4-FORMYLPHENYL)-", "inchikey": "VXWBQOJISHAKKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5,10-11H", "smiles": "OB(O)c1ccc(C=O)cc1"}, {"compound_id": 3213819, "pref_name": 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"Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.O"}, {"compound_id": 3449284, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(2-METHOXY-4-OCTYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "VSTQFCLQBUUGGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29F2NO2/c1-3-4-5-6-7-8-10-17-13-14-18(22(15-17)28-2)21-16-29-24(27-21)23-19(25)11-9-12-20(23)26/h9,11-15,21H,3-8,10,16H2,1-2H3", "smiles": "CCCCCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(OC)c1"}, {"compound_id": 3223444, "pref_name": "N-CYCLOHEXYL-2-BENZOTHIAZOL-AMINE", "inchikey": "UPWPIFMHSFSVLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)", "smiles": "C1CCC(CC1)NC1=NC2=CC=CC=C2S1"}, {"compound_id": 3444057, "pref_name": "2-CHLORO-3-(3-CHLOROPHENYLAMINO)METHYLQUINOLINE", "inchikey": "IUMXNVXUJIEQDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2/c17-13-5-3-6-14(9-13)19-10-12-8-11-4-1-2-7-15(11)20-16(12)18/h1-9,19H,10H2", "smiles": 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"XJQBLPVJDDBGQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O2/c1-10-9-15(2,3)12-7-6-11(14(17)18)8-13(12)16(10,4)5/h6-8,10H,9H2,1-5H3,(H,17,18)", "smiles": "CC1CC(C)(C)c2ccc(cc2C1(C)C)C(O)=O"}, {"compound_id": 2128695, "pref_name": "VORUCICLIB", "inchikey": "MRPGRAKIAJJGMM-OCCSQVGLSA-N", "inchi": "InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1", "smiles": "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO"}, {"compound_id": 3427376, "pref_name": "PYRAZOLOPYRIMIDINE 1", "inchikey": "QNUBZASKWDMCAQ-PNQUVVCRSA-N", "inchi": "InChI=1S/C24H24N10O/c1-33(2)11-10-25-24(35)17-8-6-16(7-9-17)12-30-32-22-18-13-31-34(23(18)29-15-28-22)20-5-3-4-19-21(20)27-14-26-19/h3-9,12-15H,10-11H2,1-2H3,(H,25,35)(H,26,27)(H,28,29,32)/b30-12+", "smiles": "CN(C)CCNC(=O)c1ccc(\\C=N\\Nc2ncnc3c2cnn3c4cccc5[nH]cnc45)cc1"}, {"compound_id": 3226382, "pref_name": "ETHANOL, 2-[(1-METHYLPROPYL)AMINO]-", "inchikey": "YTVUVYDVQNALCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO/c1-3-6(2)7-4-5-8/h6-8H,3-5H2,1-2H3", "smiles": "CCC(C)NCCO"}, {"compound_id": 3447737, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-(2-CHLORO-4-FLUOROPHENYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "WNKWOIZRZJUGOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClF4N3O2/c1-26-9-13(16(27)24-15-6-5-11(20)8-14(15)19)17(25-26)28-12-4-2-3-10(7-12)18(21,22)23/h2-9H,1H3,(H,24,27)", "smiles": "Cn1cc(C(=O)Nc2ccc(F)cc2Cl)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3201666, "pref_name": "DODECAHYDRO-4,7-METHANO-2,3,8-METHENOCYCLOPENT[A]INDENE", "inchikey": "YBNSWVHWZLAYSU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18/c1-2-6-3-5(1)9-10(6)12-7-4-8-13(11(7)9)14(8)12/h5-14H,1-4H2", "smiles": "C1CC2CC1C3C2C4C5CC6C(C53)C64"}, {"compound_id": 3211263, "pref_name": "ETHANOL", "inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3", "smiles": "CCO"}, {"compound_id": 3436072, "pref_name": "2-(3-OXO-5,6-DIPHENYL-2,3,4,5-TETRAHYDROPYRIDAZIN-4-YLTHIO)-3-PHENYL QUINAZOLIN-4(3H)-ONE", "inchikey": "VHJVYTSGKUUTKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22N4O2S/c35-28-27(25(20-12-4-1-5-13-20)26(32-33-28)21-14-6-2-7-15-21)37-30-31-24-19-11-10-18-23(24)29(36)34(30)22-16-8-3-9-17-22/h1-19,25,27H,(H,33,35)", "smiles": "O=C1NN=C(C(C1SC2=Nc3ccccc3C(=O)N2c4ccccc4)c5ccccc5)c6ccccc6"}, {"compound_id": 3439813, "pref_name": "ETHYL 2-CYANO-2-(2-(5-METHYL-1,3,4-THIADIAZOL-2-YL)HYDRAZONO)ACETATE", "inchikey": "AWKBNYDIIIEHFO-IZZDOVSWSA-N", "inchi": "InChI=1S/C8H9N5O2S/c1-3-15-7(14)6(4-9)11-13-8-12-10-5(2)16-8/h3H2,1-2H3,(H,12,13)/b11-6+", "smiles": "CCOC(=O)\\C(=N\\Nc1nnc(C)s1)\\C#N"}, {"compound_id": 3254506, "pref_name": "N,4-DIHYDROXY-A-OXOBENZENEACETIMIDOYL CHLORIDE", "inchikey": "YHOOPWNLHRKWEM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6ClNO3/c9-8(10-13)7(12)5-1-3-6(11)4-2-5/h1-4,11,13H", "smiles": "O=C(C(Cl)=NO)C1=CC=C(O)C=C1"}, {"compound_id": 3429621, "pref_name": "(2R,3R,4S,5R)-2-(6-(4-METHOXYBENZYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "LZNPQLJNXKVMMY-SCFUHWHPSA-N", "inchi": "InChI=1S/C18H21N5O5/c1-27-11-4-2-10(3-5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1", "smiles": "COc1ccc(CNc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1"}, {"compound_id": 3221705, "pref_name": "9,10-SECOERGOSTA-5(Z),7(E),10(19)-TRIEN-3\u00df-OL", "inchikey": "DIPPFEXMRDPFBK-UHFFFAOYSA-N", "inchi": "InChI=1/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3", "smiles": "OC1CC(=CC=C2CCCC3(C)C2CCC3C(C)CCC(C)C(C)C)C(=C)CC1"}, {"compound_id": 3200440, "pref_name": "1H-IMIDAZOLE, 2-(2-CHLOROPHENYL)-1-[2-(2-CHLOROPHENYL)-4,5-DIPHENYL-2H-IMIDAZOL-2-YL]-4,5-DIPHENYL-", "inchikey": "MHDULSOPQSUKBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H28Cl2N4/c43-35-27-15-13-25-33(35)41-45-39(31-21-9-3-10-22-31)40(32-23-11-4-12-24-32)48(41)42(34-26-14-16-28-36(34)44)46-37(29-17-5-1-6-18-29)38(47-42)30-19-7-2-8-20-30/h1-28H", "smiles": "Clc1c(cccc1)c1nc(c(n1C1(N=C(C(=N1)c1ccccc1)c1ccccc1)c1c(Cl)cccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3438804, "pref_name": "(S)-N-CYCLOHEXYL-1-((R)-2-((S)-1-HYDROXY-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "KNGLMGNOSXVZEO-PMPSAXMXSA-N", "inchi": "InChI=1S/C19H33N3O5/c1-2-3-10-14(16(23)18(25)21-27)19(26)22-12-7-11-15(22)17(24)20-13-8-5-4-6-9-13/h13-16,23,27H,2-12H2,1H3,(H,20,24)(H,21,25)/t14-,15+,16+/m1/s1", "smiles": "CCCC[C@H]([C@H](O)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NC2CCCCC2"}, {"compound_id": 3257408, "pref_name": "1-PENTEN-3-ONE, 4-METHYL-1-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-", "inchikey": "BFKQQVWLWQKHFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-11(2)14(16)9-8-13-12(3)7-6-10-15(13,4)5/h7-9,11,13H,6,10H2,1-5H3", "smiles": "CC(C)C(=O)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3198039, "pref_name": "4-BROMO-4'-FLUOROBENZOPHENONE", "inchikey": "SSXSFTBOKUQUAX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8BrFO/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H", "smiles": "O=C(C1=CC=C(F)C=C1)C2=CC=C(Br)C=C2"}, {"compound_id": 3211918, "pref_name": "DIHEXYL HYDROGEN PHOSPHATE", "inchikey": "HUDSKKNIXMSHSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27O4P/c1-3-5-7-9-11-15-17(13,14)16-12-10-8-6-4-2/h3-12H2,1-2H3,(H,13,14)", "smiles": "O=P(O)(OCCCCCC)OCCCCCC"}, {"compound_id": 3210326, "pref_name": "THIAZESIM", "inchikey": "QJJXOEFWXSQISU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3", "smiles": "[H+].[Cl-].CN(C)CCN1C(=O)CC(Sc2ccccc12)c3ccccc3"}, {"compound_id": 3458567, "pref_name": "1-(2-HYDROXYETHOXY)-5-METHYL-6-(3-(TRIFLUOROMETHYL)PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "FEKNSZASTSRFPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13F3N2O4S/c1-8-11(21)18-13(22)19(23-6-5-20)12(8)24-10-4-2-3-9(7-10)14(15,16)17/h2-4,7,20H,5-6H2,1H3,(H,18,21,22)", "smiles": "CC1=C(Sc2cccc(c2)C(F)(F)F)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3219863, "pref_name": "POTASSIUM 2-[[1-(2-CHLOROPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "LUHDBCVHMXGHJV-UHFFFAOYSA-M", "inchi": "InChI=1/C20H15ClN4O4S.K/c1-12-18(20(26)25(24-12)17-9-5-4-8-15(17)21)23-22-16-11-10-13-6-2-3-7-14(13)19(16)30(27,28)29;/h2-11,18H,1H3,(H,27,28,29);/q;+1/p-1", "smiles": "[K+].O=C1N(N=C(C)C1N=NC=2C=CC=3C=CC=CC3C2S(=O)(=O)[O-])C=4C=CC=CC4Cl"}, {"compound_id": 3250833, "pref_name": "3-ANILINO-2-VERATRYLACRYLONITRILE", "inchikey": "WRWFNXNJEVRTQT-FYWRMAATSA-N", "inchi": "InChI=1/C18H18N2O2/c1-21-17-9-8-14(11-18(17)22-2)10-15(12-19)13-20-16-6-4-3-5-7-16/h3-9,11,13,20H,10H2,1-2H3", "smiles": "N#CC(=CNC=1C=CC=CC1)CC2=CC=C(OC)C(OC)=C2"}, {"compound_id": 3260174, "pref_name": "3,5-DIMETHYLHEXANAL", "inchikey": "VWLITJGXNSANSN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-7(2)6-8(3)4-5-9/h5,7-8H,4,6H2,1-3H3", "smiles": "O=CCC(C)CC(C)C"}, {"compound_id": 3253285, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 1 EO", "inchikey": "PNRVUQBJSMBDRW-OUKQBFOZSA-N", "inchi": "InChI=1S/C20H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h12-13H,2-11,14-21H2,1H3/b13-12+", "smiles": "NCCOCCCCC/C=C/CCCCCCCCCCC"}, {"compound_id": 3248371, "pref_name": "SODIUM 5-[[9,10-DIHYDRO-9,10-DIOXO-4-[(3,3,5-TRIMETHYLCYCLOHEXYL)AMINO]-1-ANTHRYL]AMINO]-2-HYDROXYBENZENESULPHONATE", "inchikey": "ARPHWTDLOMEVJX-UHFFFAOYSA-M", "inchi": "InChI=1/C29H30N2O6S.Na/c1-16-12-18(15-29(2,3)14-16)31-22-10-9-21(30-17-8-11-23(32)24(13-17)38(35,36)37)25-26(22)28(34)20-7-5-4-6-19(20)27(25)33;/h4-11,13,16,18,30-32H,12,14-15H2,1-3H3,(H,35,36,37);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(O)C(=C4)S(=O)(=O)[O-])C13)NC5CC(C)CC(C)(C)C5"}, {"compound_id": 3437804, "pref_name": "DI-ISO-BUTYL-1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "WCSSBYKVUOAOAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N4O4S/c1-16(2)14-34-25(32)22-18(5)29-19(6)23(26(33)35-15-17(3)4)24(22)21-13-28-27(36-7)31(21)30-20-11-9-8-10-12-20/h8-13,16-17,24,29-30H,14-15H2,1-7H3", "smiles": "CSc1ncc(C2C(=C(C)NC(=C2C(=O)OCC(C)C)C)C(=O)OCC(C)C)n1Nc3ccccc3"}, {"compound_id": 3254206, "pref_name": "4-CHLORO-3-(CHLOROSULPHONYL)BENZOIC ACID", "inchikey": "LYBQQYNSZYSUMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)", "smiles": "OC(=O)c1cc(c(Cl)cc1)S(=O)(=O)Cl"}, {"compound_id": 3227158, "pref_name": "P,P'-ETHYL-DDD", "inchikey": "QFMDFTQOJHFVNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20Cl2/c1-3-13-5-9-15(10-6-13)17(18(19)20)16-11-7-14(4-2)8-12-16/h5-12,17-18H,3-4H2,1-2H3", "smiles": "CCc1ccc(cc1)C(C(Cl)Cl)c1ccc(CC)cc1"}, {"compound_id": 3432562, "pref_name": "2-BENZYL-5-(3-(2,6-DICHLOROPHENYL)-5-METHYL-4,5-DIHYDROISOXAZOL-5-YL)-1,3,4-OXADIAZOLE ", "inchikey": "ZXXSKBPIVDIOFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15Cl2N3O2/c1-19(11-15(24-26-19)17-13(20)8-5-9-14(17)21)18-23-22-16(25-18)10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3", "smiles": "CC1(CC(=NO1)c2c(Cl)cccc2Cl)c3oc(Cc4ccccc4)nn3"}, {"compound_id": 3427976, "pref_name": "(2R,3R,4S,5R)-2-(4-AMINO-5-(METHYLTHIO)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLTETRAHYDROFURAN-3,4-DIOL ", "inchikey": "OHMHDLDRVZCSQL-JJNLEZRASA-N", "inchi": "InChI=1S/C12H16N4O3S/c1-5-8(17)9(18)12(19-5)16-3-6(20-2)7-10(13)14-4-15-11(7)16/h3-5,8-9,12,17-18H,1-2H3,(H2,13,14,15)/t5-,8-,9-,12-/m1/s1", "smiles": "CSc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c3ncnc(N)c13"}, {"compound_id": 3431923, "pref_name": "ISOBUTYL 6-METHYL-4-(THIOPHEN-2-YL)-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE ", "inchikey": "UJJMRDQJSDNDIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O2S2/c1-8(2)7-18-13(17)11-9(3)15-14(19)16-12(11)10-5-4-6-20-10/h4-6,8,12H,7H2,1-3H3,(H2,15,16,19)", "smiles": "CC(C)COC(=O)C1=C(C)N=C(S)NC1c2cccs2"}, {"compound_id": 3436946, "pref_name": "ETHYL 1-CYCLOHEXYL-5-PHENYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "VEERJKKLLAYCPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O2/c1-2-22-18(21)16-13-19-20(15-11-7-4-8-12-15)17(16)14-9-5-3-6-10-14/h3,5-6,9-10,13,15H,2,4,7-8,11-12H2,1H3", "smiles": "CCOC(=O)c1cnn(C2CCCCC2)c1c3ccccc3"}, {"compound_id": 3440359, "pref_name": "(E)-METHYL 2-(4-(3-(2,6-DIFLUOROBENZOYL)UREIDO)BENZYLIDENEAMINOOXY)ACETATE", "inchikey": "DFZYLNJOHIEEJS-ZVBGSRNCSA-N", "inchi": "InChI=1S/C18H15F2N3O5/c1-27-15(24)10-28-21-9-11-5-7-12(8-6-11)22-18(26)23-17(25)16-13(19)3-2-4-14(16)20/h2-9H,10H2,1H3,(H2,22,23,25,26)/b21-9+", "smiles": "COC(=O)CO\\N=C\\c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3194555, "pref_name": "BENZENEMETHANAMINE, N-(PHENYLMETHYLENE)-", "inchikey": "MIYKHJXFICMPOJ-RVDMUPIBSA-N", "inchi": "InChI=1S/C14H13N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-11H,12H2/b15-11+", "smiles": "C(N=Cc1ccccc1)c1ccccc1"}, {"compound_id": 3207097, "pref_name": "1-CHLORO-3-(METHYLTHIO)PROPAN-2-OL", "inchikey": "IIFURGVYJWZDRN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9ClOS/c1-7-3-4(6)2-5/h4,6H,2-3H2,1H3", "smiles": "ClCC(O)CSC"}, {"compound_id": 3201776, "pref_name": "(\u00b1)-4-AMINO-A-[(TERT-BUTYLAMINO)METHYL]-3,5-DICHLOROBENZYL ALCOHOL", "inchikey": "YEWYDARQNZJLML-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20Cl2N2O/c1-11(2,3)16-5-4-12(17)6-8(13)10(15)9(14)7-12/h6,9,15-17H,4-5,7H2,1-3H3", "smiles": "CC(C)(C)NCCC1(O)CC(=C(N)C(=C1)Cl)Cl"}, {"compound_id": 3457594, "pref_name": "ACONITANE-7,8-DIOL,20-ETHYL-4-(((2-(3-METHYL-2,5-DIOXO-1-PYRROLIDINYL)BENZOYL)OXY)METHYL)-1,6,14,16-TETRAMETHOXY-(1-ALPHA,4(S),6-BETA,14-ALPHA,16-BETA)", "inchikey": "XLTANAWLDBYGFU-JSIWIKNZSA-N", "inchi": "InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33?,34-,35+,36-,37-/m0/s1", "smiles": "CCN1C[C@]2(COC(=O)c3ccccc3N4C(=O)C[C@H](C)C4=O)CC[C@H](OC)[C@@]56[C@@H]7C[C@@H]8[C@H](C[C@@](O)([C@H]7[C@H]8OC)[C@](O)([C@@H](OC)[C@H]25)C16)OC"}, {"compound_id": 3209745, "pref_name": "2-(HYDROXYMETHYL)BUTANE-1,3-DIOL", "inchikey": "BTAREPMBYAAWOX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O3/c1-4(8)5(2-6)3-7/h4-8H,2-3H2,1H3", "smiles": "OCC(CO)C(O)C"}, {"compound_id": 3208739, "pref_name": "1,2,2,6,6-PENTAMETHYL-4-(VINYLOXY)PIPERIDINE", "inchikey": "OJQZHTMCZVPUCF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23NO/c1-7-14-10-8-11(2,3)13(6)12(4,5)9-10/h7,10H,1,8-9H2,2-6H3", "smiles": "O(C=C)C1CC(N(C)C(C)(C)C1)(C)C"}, {"compound_id": 2320981, "pref_name": "PRENYLAMINE", "inchikey": "IFFPICMESYHZPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3", "smiles": "CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1"}, {"compound_id": 3443942, "pref_name": "N-(5-(BENZYLSULFONYL)-1,3,4-THIADIAZOL-2-YL)-2-PHENYLQUINOLINE-4-CARBOXAMIDE", "inchikey": "KAZHHIOJRWHSBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N4O3S2/c30-23(27-24-28-29-25(33-24)34(31,32)16-17-9-3-1-4-10-17)20-15-22(18-11-5-2-6-12-18)26-21-14-8-7-13-19(20)21/h1-15H,16H2,(H,27,28,30)", "smiles": "O=C(Nc1nnc(s1)S(=O)(=O)Cc2ccccc2)c3cc(nc4ccccc34)c5ccccc5"}, {"compound_id": 3443052, "pref_name": "1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-4-OXO-7-CHLORO-3-QUINOLINE CARBONYL CHLORIDE", "inchikey": "BOWPACJGNFMZFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2FNO2/c14-9-4-11-7(3-10(9)16)12(18)8(13(15)19)5-17(11)6-1-2-6/h3-6H,1-2H2", "smiles": "Fc1cc2C(=O)C(=CN(C3CC3)c2cc1Cl)C(=O)Cl"}, {"compound_id": 3247535, "pref_name": "3,3',4,5'-TETRABROMOBIPHENYL", "inchikey": "LCVYPBMOMVFNNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-9-3-8(4-10(14)6-9)7-1-2-11(15)12(16)5-7/h1-6H", "smiles": "BrC1=CC(=CC(Br)=C1)C1=CC=C(Br)C(Br)=C1;Brc1cc(Br)cc(c1)c2ccc(Br)c(Br)c2"}, {"compound_id": 3433854, "pref_name": "1-(3-PHENYLPROPANOYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "XNNZGJKQABGSKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2/c1-14(2)20-16-10-6-7-11-17(16)21(19(20)23)18(22)13-12-15-8-4-3-5-9-15/h3-11H,1,12-13H2,2H3", "smiles": "CC(=C)N1C(=O)N(C(=O)CCc2ccccc2)c3ccccc13"}, {"compound_id": 3428157, "pref_name": "N-[5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-ACETAMIDE ", "inchikey": "SXPWQXVCFMMCEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O/c1-10(19)18-14-7-3-4-11-12(14)5-2-6-13(11)15-8-16-9-17-15/h3-4,7-9,13H,2,5-6H2,1H3,(H,16,17)(H,18,19)", "smiles": "CC(=O)Nc1cccc2C(CCCc12)c3c[nH]cn3"}, {"compound_id": 3223734, "pref_name": "4-(METHYLAMINO)BENZOPHENONE", "inchikey": "REYZVMWSJNEXKO-UHFFFAOYSA-N", "smiles": "CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2"}, {"compound_id": 3449768, "pref_name": "N-(2-(4-BENZYLPHENOXY)ETHYL)-O-ISOBUTYLHYDROXYLAMINE", "inchikey": "JUUPIWYYZTWFLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO2/c1-16(2)15-22-20-12-13-21-19-10-8-18(9-11-19)14-17-6-4-3-5-7-17/h3-11,16,20H,12-15H2,1-2H3", "smiles": "CC(C)CONCCOc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3258800, "pref_name": "(DIPHENYLCHLORO-$L^{4}-SULFANYL)BENZENE", "inchikey": "JTPACTAWYIXPSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClS/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "ClS(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3441386, "pref_name": "1-ALLYLOXY-2-ETHOXYBENZENE", "inchikey": "UCMXTTKAPKCTNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-3-9-13-11-8-6-5-7-10(11)12-4-2/h3,5-8H,1,4,9H2,2H3", "smiles": "CCOc1ccccc1OCC=C"}, {"compound_id": 3247184, "pref_name": "ALKENES, C15-18", "inchikey": "RMTVKKKRDAWJCP-RHYUXORRSA-N", "inchi": "InChI=1/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h9,11,14,16H,3-8,10,12-13,15H2,1-2H3", "smiles": "C(=CCCCC)CCC=CCCCCCC"}, {"compound_id": 3214319, "pref_name": "ACETIC ACID, [2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-", "inchikey": "QXQMENSTZKYZCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O3/c1-7-17(3,4)13-9-10-15(21-12-16(19)20)14(11-13)18(5,6)8-2/h9-11H,7-8,12H2,1-6H3,(H,19,20)", "smiles": "CCC(C)(C)c1cc(c(OCC(=O)[O-])cc1)C(C)(C)CC"}, {"compound_id": 3245180, "pref_name": "ETHYLSTYRENE", "inchikey": "VTPNYMSKBPZSTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-3-9-7-5-6-8-10(9)4-2/h3,5-8H,1,4H2,2H3", "smiles": "CCc1ccccc1C=C"}, {"compound_id": 3239161, "pref_name": "N-PHENYLCARBAZOLE", "inchikey": "VIJYEGDOKCKUOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13H", "smiles": "c1ccc(cc1)n1c2c(cccc2)c2c1cccc2"}, {"compound_id": 3246025, "pref_name": "(1R,2S,5R)-N-(4-METHOXYPHENYL)-5-METHYL-2-(1-METHYLETHYL)-CYCLOHEXANECARBOXAMIDE", "inchikey": "HNSGVPAAXJJOPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO2/c1-12(2)16-10-5-13(3)11-17(16)18(20)19-14-6-8-15(21-4)9-7-14/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,19,20)", "smiles": "CC1CCC(C(C1)C(=O)NC2=CC=C(C=C2)OC)C(C)C"}, {"compound_id": 3205952, "pref_name": "2,3,4,9-TETRAHYDRO-2-METHYL-1H-DIBENZO[3,4:6,7]CYCLOHEPTA[1,2-C]PYRIDINE", "inchikey": "GVPIXRLYKVFFMK-UHFFFAOYSA-N", "inchi": "InChI=1/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3", "smiles": "C1=CC=C2C(=C1)C3=C(C=4C=CC=CC4C2)CCN(C)C3"}, {"compound_id": 3238760, "pref_name": "2,3,3',4',5-PENTACHLOROBIPHENYL", "inchikey": "PVYBHVJTMRRXLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-7-4-8(12(17)11(16)5-7)6-1-2-9(14)10(15)3-6/h1-5H", "smiles": "ClC1=CC(=C(Cl)C(Cl)=C1)C1=CC(Cl)=C(Cl)C=C1"}, {"compound_id": 3240391, "pref_name": "2,3',4,4',5-PENTABROMOBIPHENYL", "inchikey": "YOQVIFKWRYWBEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H", "smiles": "BrC1=CC=C(C=C1Br)C1=CC(Br)=C(Br)C=C1Br"}, {"compound_id": 3238370, "pref_name": "2-(2H-BENZOTRIAZOL-2-YL)-5-METHYLPHENOL", "inchikey": "RTFZCRWZPPIBGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O/c1-9-6-7-12(13(17)8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3", "smiles": "N1=C3C(=N[N]1C2=C(C=C(C=C2)C)O)C=CC=C3"}, {"compound_id": 3217143, "pref_name": "CHLOROPROPYLATE", "inchikey": "AXGUBXVWZBFQGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3", "smiles": "CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3457270, "pref_name": "4-(3-BROMOPHENYL)-3-CHLORO-1-(5-((4-CHLORO-2-(3-CHLOROBENZOYL)PHENOXY)METHYL)-1,3,4-OXADIAZOL-2-YL)AZETIDIN-2-ONE", "inchikey": "WBQDMLSBXHIHGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H15BrCl3N3O4/c26-15-5-1-3-13(9-15)22-21(29)24(34)32(22)25-31-30-20(36-25)12-35-19-8-7-17(28)11-18(19)23(33)14-4-2-6-16(27)10-14/h1-11,21-22H,12H2", "smiles": "ClC1C(N(C1=O)c2oc(COc3ccc(Cl)cc3C(=O)c4cccc(Cl)c4)nn2)c5cccc(Br)c5"}, {"compound_id": 3217398, "pref_name": "AL 3264", "inchikey": "DVYCNKDRINREMB-WUKNDPDISA-N", "inchi": "InChI=1S/C30H36N4O/c1-25-14-15-26(24-32-25)16-17-29(35)31-18-8-9-19-33-20-22-34(23-21-33)30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-17,24,30H,8-9,18-23H2,1H3,(H,31,35)/b17-16+", "smiles": "Cc1ccc(/C=C/C(=O)NCCCCN2CCN(CC2)C(c3ccccc3)c4ccccc4)cn1"}, {"compound_id": 3443324, "pref_name": "(Z)-1,2-DIPHENYL-2-(PYRIDIN-3-YLMETHYLIMINO)ETHANOL", "inchikey": "JOAMSACJOUMZSH-QOCHGBHMSA-N", "inchi": "InChI=1S/C20H18N2O/c23-20(18-11-5-2-6-12-18)19(17-9-3-1-4-10-17)22-15-16-8-7-13-21-14-16/h1-14,20,23H,15H2/b22-19-", "smiles": "OC(\\C(=N/Cc1cccnc1)\\c2ccccc2)c3ccccc3"}, {"compound_id": 3262299, "pref_name": "CHLORIDAZON", "inchikey": "WYKYKTKDBLFHCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2", "smiles": "Nc1cnn(-c2ccccc2)c(=O)c1Cl"}, {"compound_id": 3194476, "pref_name": "SODIUM 4-[[4-AMINO-2-(DIETHYLAMINO)-6-METHYL-5-PYRIMIDINYL]AZO]-2,5-DICHLOROBENZENESULPHONATE", "inchikey": "DNMMUVLDIQPAEQ-UHFFFAOYSA-M", "inchi": "InChI=1/C15H18Cl2N6O3S.Na/c1-4-23(5-2)15-19-8(3)13(14(18)20-15)22-21-11-6-10(17)12(7-9(11)16)27(24,25)26;/h6-7H,4-5H2,1-3H3,(H2,18,19,20)(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=C(Cl)C(N=NC=2C(=NC(=NC2C)N(CC)CC)N)=CC1Cl"}, {"compound_id": 3207681, "pref_name": "1-TERT-BUTOXYCARBONYL-3-PYRROLIDONE", "inchikey": "JSOMVCDXPUXKIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-6H2,1-3H3", "smiles": "CC(C)(C)OC(=O)N1CCC(=O)C1"}, {"compound_id": 3440536, "pref_name": "N-PROPYL ISONICOTINATE", "inchikey": "TZAAGDYITBGHOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-7-12-9(11)8-3-5-10-6-4-8/h3-6H,2,7H2,1H3", "smiles": "CCCOC(=O)c1ccncc1"}, {"compound_id": 3232053, "pref_name": "17\u00df-HYDROXYANDROST-5-ENE-3\u00df-YL ACETATE", "inchikey": "OQHMNEGOKQMOFM-BPSSIEEOSA-N", "inchi": "InChI=1/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-19,23H,5-12H2,1-3H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1)C"}, {"compound_id": 3231691, "pref_name": "AM-2201", "inchikey": "ALQFAGFPQCBPED-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22FNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2", "smiles": "FCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12"}, {"compound_id": 3208262, "pref_name": "2-AMINO-4-METHYLBENZONITRILE", "inchikey": "LGNVAEIITHYWCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,10H2,1H3", "smiles": "Cc1ccc(C#N)c(N)c1"}, {"compound_id": 3454270, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(3-CYANOBENZOYL)BENZOHYDRAZIDE", "inchikey": "UZDVKFJSAQWCIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O2/c1-19(2,3)23(18(25)15-9-4-5-10-16(15)20)22-17(24)14-8-6-7-13(11-14)12-21/h4-11H,1-3H3,(H,22,24)", "smiles": "CC(C)(C)N(NC(=O)c1cccc(c1)C#N)C(=O)c2ccccc2Cl"}, {"compound_id": 3426679, "pref_name": "2-(2,2-DIPHENYLETHYL)-4,5-DIHYDRO-1H-IMIDAZOL-3-IUM ", "inchikey": "RATCNRNTKXYAHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c1-3-7-14(8-4-1)16(13-17-18-11-12-19-17)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,18,19)", "smiles": "C(C(c1ccccc1)c2ccccc2)C3=NCCN3"}, {"compound_id": 3209371, "pref_name": "TRIPHENYLAMINE", "inchikey": "ODHXBMXNKOYIBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "c1ccc(cc1)N(c1ccccc1)c1ccccc1"}, {"compound_id": 3216879, "pref_name": "BERYLLIUM DI(ACETATE)", "inchikey": "YUOUKRIPFJKDJY-UHFFFAOYSA-L", "inchi": "InChI=1/2C2H4O2.Be/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2", "smiles": "[Be+2].CC(=O)[O-].CC(=O)[O-]"}, {"compound_id": 2320165, "pref_name": "AMMONIA N 13", "inchikey": "QGZKDVFQNNGYKY-BJUDXGSMSA-N", "inchi": "InChI=1S/H3N/h1H3/i1-1", "smiles": "[13NH3]"}, {"compound_id": 3239979, "pref_name": "METHOXYETHENE", "inchikey": "XJRBAMWJDBPFIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O/c1-3-4-2/h3H,1H2,2H3", "smiles": "COC=C"}, {"compound_id": 3452824, "pref_name": "(2S)-2-({[1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}AMINO)PROPANOIC ACID", "inchikey": "ALPLYECZYAHXES-QMMMGPOBSA-N", "inchi": "InChI=1S/C16H15F3N2O4/c1-3-21-7-11(14(23)20-8(2)15(24)25)13(22)10-5-4-9(6-12(10)21)16(17,18)19/h4-8H,3H2,1-2H3,(H,20,23)(H,24,25)/t8-/m0/s1", "smiles": "CCN1C=C(C(=O)N[C@@H](C)C(=O)O)C(=O)c2ccc(cc12)C(F)(F)F"}, {"compound_id": 3261588, "pref_name": "2,2,2-TRIFLUOROETHYL 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-HEPTADECAFLUOROUNDECANOATE", "inchikey": "BLEHPPKIGGUMEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6F20O2/c14-5(15,2-1-4(34)35-3-6(16,17)18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)33/h1-3H2", "smiles": "FC(F)(F)COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3248194, "pref_name": "TETRASODIUM 5-AMINO-3-[[4-[[4-[(8-AMINO-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL)AZO]-3-METHOXYPHENYL]AZO]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "BFGOZYPHIIBVEK-UHFFFAOYSA-J", "inchi": "InChI=1/C33H26N8O15S4.4Na/c1-56-25-12-19(6-7-24(25)39-41-31-27(60(53,54)55)11-16-9-21(58(47,48)49)14-23(35)29(16)33(31)43)38-36-17-2-4-18(5-3-17)37-40-30-26(59(50,51)52)10-15-8-20(57(44,45)46)13-22(34)28(15)32(30)42;;;;/h2-14,42-43H,34-35H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(N)=C2C(O)=C(N=NC3=CC=C(N=NC4=CC=C(N=NC5=C(O)C6=C(N)C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])C(OC)=C4)C=C3)C(=CC2=C1)S(=O)(=O)[O-]"}, {"compound_id": 2125225, "pref_name": "SELINEXOR", "inchikey": "DEVSOMFAQLZNKR-RJRFIUFISA-N", "inchi": "InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-", "smiles": "O=C(/C=C\\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1"}, {"compound_id": 3444906, "pref_name": "(1-CHLOROMETHANESULFONYL-PIPERIDIN-4-YL)-DIPHENYL-METHANOL", "inchikey": "DFQAIPOBKROXLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClNO3S/c20-15-25(23,24)21-13-11-18(12-14-21)19(22,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,22H,11-15H2", "smiles": "OC(C1CCN(CC1)S(=O)(=O)CCl)(c2ccccc2)c3ccccc3"}, {"compound_id": 3216548, "pref_name": "3-(2-HYDROXYETHYL)-2,7-DIMETHYL-4H-PYRIDO(1,2-A)PYRIMIDIN-4-ONE", "inchikey": "LKDLUQYXKRFMNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-8-3-4-11-13-9(2)10(5-6-15)12(16)14(11)7-8/h3-4,7,15H,5-6H2,1-2H3", "smiles": "Cc1cn2c(=O)c(CCO)c(C)nc2cc1"}, {"compound_id": 3251652, "pref_name": "N4-(7-CHLORO-2-METHOXYBENZO[B]-1,5-NAPHTHYRIDIN-10-YL)-N1,N1-DIETHYLPENTANE-1,4-DIAMINE DIHYDROCHLORIDE", "inchikey": "RQIYYGPYVAXLEK-UHFFFAOYSA-N", "inchi": "InChI=1/C22H29ClN4O.2ClH/c1-5-27(6-2)13-7-8-15(3)24-21-17-10-9-16(23)14-19(17)25-18-11-12-20(28-4)26-22(18)21;;/h9-12,14-15H,5-8,13H2,1-4H3,(H,24,25);2*1H", "smiles": "Cl.Cl.ClC=1C=CC=2C(=NC=3C=CC(=NC3C2NC(C)CCCN(CC)CC)OC)C1"}, {"compound_id": 3445023, "pref_name": "4-(4-(TRIFLUOROMETHYL)PHENOXY)PIPERIDINE", "inchikey": "HRYZQEDCGWRROX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14F3NO/c13-12(14,15)9-1-3-10(4-2-9)17-11-5-7-16-8-6-11/h1-4,11,16H,5-8H2", "smiles": "FC(F)(F)c1ccc(OC2CCNCC2)cc1"}, {"compound_id": 3211279, "pref_name": "ACETANILIDE, 2',4',5'-TRICHLORO-", "inchikey": "VUSLTUGEJURGLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl3NO/c1-4(13)12-8-3-6(10)5(9)2-7(8)11/h2-3H,1H3,(H,12,13)", "smiles": "CC(=O)Nc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3254121, "pref_name": "COBALTOCENE", "inchikey": "ILZSSCVGGYJLOG-UHFFFAOYSA-N", "inchi": "InChI=1/2C5H5.Co/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2", "smiles": "[Co+2].[CH-]1C=CC=C1.[CH-]2C=CC=C2"}, {"compound_id": 3260945, "pref_name": "SYMETINE", "inchikey": "XVGLWUPIJXJSOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H48N2O2/c1-5-7-9-11-21-31(3)25-27-13-17-29(18-14-27)33-23-24-34-30-19-15-28(16-20-30)26-32(4)22-12-10-8-6-2/h13-20H,5-12,21-26H2,1-4H3", "smiles": "CCCCCCN(C)Cc1ccc(OCCOc2ccc(CN(C)CCCCCC)cc2)cc1"}, {"compound_id": 3237805, "pref_name": "2,2,4,6,6-PENTAMETHYLHEPTANE", "inchikey": "VKPSKYDESGTTFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3", "smiles": "CC(CC(C)(C)C)CC(C)(C)C"}, {"compound_id": 3242483, "pref_name": "M-(P-TOLUIDINO)PHENOL", "inchikey": "TWYLNUMRYUFZIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c1-10-5-7-11(8-6-10)14-12-3-2-4-13(15)9-12/h2-9,14-15H,1H3", "smiles": "Cc1ccc(Nc2cccc(O)c2)cc1"}, {"compound_id": 3442787, "pref_name": "4,5,6-TRIBROMO-7-O-[3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]-2,3-DIHYDRO-2,2-DIMETHYLBENZOFURAN", "inchikey": "HHWKWPCRNYWAFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18Br3NO3/c1-14(2)5-7-9(15)10(16)11(17)13(12(7)21-14)20-6-8(19)18(3)4/h8,19H,5-6H2,1-4H3", "smiles": "CN(C)C(O)COc1c(Br)c(Br)c(Br)c2CC(C)(C)Oc12"}, {"compound_id": 3246639, "pref_name": "1,5,9-CYCLODODECATRIENE", "inchikey": "ZOLLIQAKMYWTBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2", "smiles": "C1CC=C/CCC=C/CCC=C1"}, {"compound_id": 3238478, "pref_name": "9-CIS-TETRADECENOL", "inchikey": "GSAAJQNJNPBBSX-WAYWQWQTSA-N", "inchi": "InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,15H,2-4,7-14H2,1H3/b6-5-", "smiles": "CCCC/C=CCCCCCCCCO"}, {"compound_id": 3218882, "pref_name": "METHYL CARBAMATE", "inchikey": "GTCAXTIRRLKXRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)", "smiles": "COC(N)=O"}, {"compound_id": 3226378, "pref_name": "P-TOLYL LAURATE", "inchikey": "GRSHNQARIXQRDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-19(20)21-18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)Oc1ccc(C)cc1"}, {"compound_id": 3440412, "pref_name": "(E)-METHYL 2-(2-((2-((E)-3-(4-CHLOROPHENYL)ACRYLOYL)-4-METHYLPHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "ZTNLESJFCYHHJR-IDXNFREDSA-N", "inchi": "InChI=1S/C28H25ClO5/c1-19-8-15-27(24(16-19)26(30)14-11-20-9-12-22(29)13-10-20)34-17-21-6-4-5-7-23(21)25(18-32-2)28(31)33-3/h4-16,18H,17H2,1-3H3/b14-11+,25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(C)cc2C(=O)\\C=C\\c3ccc(Cl)cc3"}, {"compound_id": 3441569, "pref_name": "(Z)-13-(2-CHLORO-6-FLUOROBENZYLOXYIMINO)AZACYCLOHEXADECAN-2-ONE", "inchikey": "MITYHLXAJOAJAO-ITYLOYPMSA-N", "inchi": "InChI=1S/C22H32ClFN2O2/c23-20-13-9-14-21(24)19(20)17-28-26-18-11-7-5-3-1-2-4-6-8-15-22(27)25-16-10-12-18/h9,13-14H,1-8,10-12,15-17H2,(H,25,27)/b26-18-", "smiles": "Fc1cccc(Cl)c1CO\\N=C/2\\CCCCCCCCCCC(=O)NCCC2"}, {"compound_id": 3256111, "pref_name": "(2S,3S,4S,5R)-6-(4-ACETAMIDOPHENOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "IPROLSVTVHAQLE-ZAOAHOKWSA-N", "inchi": "InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1", "smiles": "CC(=Nc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3226640, "pref_name": "PROPANENITRILE, 3,3',3''-PHOSPHINIDYNETRIS-", "inchikey": "CHZAMJVESILJGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N3P/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2", "smiles": "N#CCCP(CCC#N)CCC#N"}, {"compound_id": 3259754, "pref_name": "BENZO(G)-1,3-BENZODIOXOLO(5,6-A)QUINOLIZINIUM, 5,6-DIHYDRO-9-HYDROXY-10-METHOXY-", "inchikey": "GLYPKDKODVRYGP-UHFFFAOYSA-O", "inchi": "InChI=1S/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1", "smiles": "COC1=C(O)C2=C[N+]3=C(C=C2C=C1)C1=CC2=C(OCO2)C=C1CC3"}, {"compound_id": 3194948, "pref_name": "4,6-DICYCLOPENTYL-1,1,3-TRIMETHYLINDAN-5-OL", "inchikey": "RTODAWILMZRMIW-UHFFFAOYSA-N", "inchi": "InChI=1/C22H32O/c1-14-13-22(2,3)18-12-17(15-8-4-5-9-15)21(23)20(19(14)18)16-10-6-7-11-16/h12,14-16,23H,4-11,13H2,1-3H3", "smiles": "OC1=C(C=C2C(=C1C3CCCC3)C(C)CC2(C)C)C4CCCC4"}, {"compound_id": 3222753, "pref_name": "4-(1-HYDROXYETHYL)RESORCINOL", "inchikey": "DUNRSBLUMXLQPE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-5,9-11H,1H3", "smiles": "OC1=CC=C(C(O)=C1)C(O)C"}, {"compound_id": 3213239, "pref_name": "PINIDINOL", "inchikey": "DVJHWTLBEYCZJZ-IWSPIJDZSA-N", "inchi": "InChI=1S/C9H19NO/c1-7-4-3-5-9(10-7)6-8(2)11/h7-11H,3-6H2,1-2H3/t7-,8-,9-/m1/s1", "smiles": "C[C@@H](O)C[C@H]1CCC[C@@H](C)N1"}, {"compound_id": 2321446, "pref_name": "CARBETAPENTANE", "inchikey": "CFJMRBQWBDQYMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3", "smiles": "CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1"}, {"compound_id": 2320269, "pref_name": "DIHYDROXYACETONE", "inchikey": "RXKJFZQQPQGTFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2", "smiles": "O=C(CO)CO"}, {"compound_id": 3439750, "pref_name": "6-(2,4-DICHLOROPHENYL)-4-(2-HYDROXYPHENYL)PYRIMIDIN-2(1H)-ONE", "inchikey": "KPVZDCORHAOHQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl2N2O2/c17-9-5-6-10(12(18)7-9)13-8-14(20-16(22)19-13)11-3-1-2-4-15(11)21/h1-8,21H,(H,19,20,22)", "smiles": "Oc1ccccc1C2=NC(=O)NC(=C2)c3ccc(Cl)cc3Cl"}, {"compound_id": 3224581, "pref_name": "GLUCOCHEIROLIN (4-METHYLSULFONYLBUTYLGLUCOSINOLATE)", "inchikey": "OFKKQTQFWWIRBD-BZVDQRPCSA-N", "smiles": "CS(=O)(=O)CCC/C(=NOS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3213290, "pref_name": "ALLETHRIN", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3", "smiles": "CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C"}, {"compound_id": 3230023, "pref_name": "PGG2", "inchikey": "SGUKUZOVHSFKPH-YNNPMVKQSA-N", "inchi": "InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1", "smiles": "CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=CCCCC(=O)O)OO"}, {"compound_id": 3197073, "pref_name": "DIETHYL [[[3-[[[3-ETHOXY-2-(ETHOXYCARBONYL)-1,3-DIOXOPROPYL]AMINO]METHYL]-3,5,5-TRIMETHYLCYCLOHEXYL]AMINO]CARBONYL]MALONATE", "inchikey": "PDJVJIRYSAGEFO-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42N2O10/c1-8-35-21(31)17(22(32)36-9-2)19(29)27-15-26(7)13-16(12-25(5,6)14-26)28-20(30)18(23(33)37-10-3)24(34)38-11-4/h16-18H,8-15H2,1-7H3,(H,27,29)(H,28,30)", "smiles": "O=C(OCC)C(C(=O)OCC)C(=O)NCC1(C)CC(NC(=O)C(C(=O)OCC)C(=O)OCC)CC(C)(C)C1"}, {"compound_id": 3448138, "pref_name": "6,7-DICHLORO-2-ETHOXY-3-ISOBUTYL-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "FBKJCXVDWIJXQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18Cl2NO2PS/c1-4-17-19(20)16(7-9(2)3)8-10-5-11(14)12(15)6-13(10)18-19/h5-6,9H,4,7-8H2,1-3H3", "smiles": "CCOP1(=S)Oc2cc(Cl)c(Cl)cc2CN1CC(C)C"}, {"compound_id": 3234928, "pref_name": "2,2,2-TRIFLUORO-1-(TRIFLUOROMETHYL)ETHYL TOLUENE-P-SULPHONATE", "inchikey": "QGSVBFAODCJVIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8F6O3S/c1-6-2-4-7(5-3-6)20(17,18)19-8(9(11,12)13)10(14,15)16/h2-5,8H,1H3", "smiles": "O=S(=O)(OC(C(F)(F)F)C(F)(F)F)C1=CC=C(C=C1)C"}, {"compound_id": 3197874, "pref_name": "3-(2-HYDROXYETHYL)-6-METHOXY-2,5-DIMETHYLBENZOTHIAZOLIUM BROMIDE", "inchikey": "OCVYRSMBENZCER-UHFFFAOYSA-M", "inchi": "InChI=1/C12H16NO2S.BrH/c1-8-6-10-12(7-11(8)15-3)16-9(2)13(10)4-5-14;/h6-7,14H,4-5H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].OCC[N+]=1C=2C=C(C(OC)=CC2SC1C)C"}, {"compound_id": 3231847, "pref_name": "1-NAPHTHALENECARBONITRILE", "inchikey": "YJMNOKOLADGBKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H", "smiles": "N#CC1=CC=CC2=CC=CC=C12"}, {"compound_id": 3197792, "pref_name": "2,2',3,4,4',5,5'-HEPTABROMOBIPHENYL", "inchikey": "RPGHQOFAFNAVNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H", "smiles": "BrC1=CC(Br)=C(C=C1Br)C1=CC(Br)=C(Br)C(Br)=C1Br;C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C(=C2Br)Br)Br)Br"}, {"compound_id": 3215476, "pref_name": "TP_3803", "inchikey": "ICTDGEDTDHVZDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9-12,15H,6-8H2,1-5H3", "smiles": "CC1C(C)(C)C2CCCC(O)C2C1(C)C"}, {"compound_id": 3242823, "pref_name": "16,17-DIHYDROXYVIOLANTHRONE DIHEPTANOATE", "inchikey": "DPTMQBNDOLAEOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H40O6/c1-3-5-7-9-19-39(49)53-37-25-35-27-15-11-13-17-31(27)47(51)33-23-21-29-30-22-24-34-42-36(28-16-12-14-18-32(28)48(34)52)26-38(54-40(50)20-10-8-6-4-2)46(44(30)42)45(37)43(29)41(33)35/h11-18,21-26H,3-10,19-20H2,1-2H3", "smiles": "CCCCCCC(=O)Oc1cc2c3c(ccc4c5c6c(c(OC(=O)CCCCCC)cc7c8ccccc8C(=O)c(cc5)c67)c1c34)C(=O)c1c2cccc1"}, {"compound_id": 3252085, "pref_name": "4,7,14,16,20-PENTAHYDROXY-3-[(2-METHYLBUTANOYL)OXY]-4,9-EPOXYCEVAN-15-YL 2-HYDROXY-2-METHYLBUTANOATE (GERMERINE)", "inchikey": "SGYGAUUUPXBOSA-PTSVTHRZSA-N", "inchi": "InChI=1S/C37H59NO11/c1-8-19(4)30(41)47-25-12-13-32(5)23-14-22(39)28-35(32,49-37(23,25)46)15-21-20-17-38-16-18(3)10-11-24(38)34(7,44)26(20)27(40)29(36(21,28)45)48-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19?,20?,21?,22+,23?,24-,25-,26?,27+,28?,29?,32-,33?,34+,35+,36-,37-/m0/s1\u010d", "smiles": "CCC(C)C(=O)O[C@H]1CC[C@]2(C3[C@@]1(O[C@@]24CC5C6CN7C[C@H](CC[C@H]7[C@@](C6[C@H](C([C@]5(C4[C@@H](C3)O)O)OC(=O)C(C)(CC)O)O)(C)O)C)O)C"}, {"compound_id": 3450176, "pref_name": "PULVINIC DILACTONE", "inchikey": "KQTXUHHOWJUFOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10O4/c19-17-13(11-7-3-1-4-8-11)15-16(22-17)14(18(20)21-15)12-9-5-2-6-10-12/h1-10H", "smiles": "O=C1OC2=C(C(=O)OC2=C1c3ccccc3)c4ccccc4"}, {"compound_id": 3440257, "pref_name": "1,1-DICHLORO-2,2-DIPROPOXYPROPANE", "inchikey": "WZFVBQBJBSFFCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18Cl2O2/c1-4-6-12-9(3,8(10)11)13-7-5-2/h8H,4-7H2,1-3H3", "smiles": "CCCOC(C)(OCCC)C(Cl)Cl"}, {"compound_id": 3251819, "pref_name": "2-PROPENOIC ACID, 2-[ETHYL[(TRIDECAFLUOROHEXYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "QJRQXQMZXHXNPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F13NO4S/c1-3-7(28)31-6-5-27(4-2)32(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h3H,1,4-6H2,2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C=C)C"}, {"compound_id": 3202192, "pref_name": "5-[[[3-(FLUOROSULPHONYL)PHENYL]SULPHONYL]AMINO]-1-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "QWYNOJFRVSXWIF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12FNO7S2/c18-27(23,24)10-3-1-4-11(9-10)28(25,26)19-15-6-2-5-13-12(15)7-8-14(16(13)20)17(21)22/h1-9,19-20H,(H,21,22)", "smiles": "O=C(O)C=1C=CC=2C(=CC=CC2C1O)NS(=O)(=O)C=3C=CC=C(C3)S(=O)(=O)F"}, {"compound_id": 3437038, "pref_name": "7H-3-PHENYL-7-METHOXY-6-PHENYL-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "DFGNDLADEPXSNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4OS/c1-22-16-14(12-8-4-2-5-9-12)20-21-15(18-19-17(21)23-16)13-10-6-3-7-11-13/h2-11,16H,1H3", "smiles": "COC1Sc2nnc(c3ccccc3)n2N=C1c4ccccc4"}, {"compound_id": 3455667, "pref_name": "(S)-4-BENZYL-2-(2-ISOPROPYL-5-METHYL-PHENOXY)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "BGCZJCSNCWKDEG-NVHKAFQKSA-N", "inchi": "InChI=1S/C19H24NO2PS/c1-14(2)18-10-9-15(3)11-19(18)22-23(24)20-17(13-21-23)12-16-7-5-4-6-8-16/h4-11,14,17H,12-13H2,1-3H3,(H,20,24)/t17-,23?/m0/s1", "smiles": "CC(C)c1ccc(C)cc1OP2(=S)N[C@@H](Cc3ccccc3)CO2"}, {"compound_id": 3242207, "pref_name": "CALCIUM (3,5-DI-TERT-BUTYL-4-HYDROXYBENZYL MONOETHYL PHOSPHONATE)", "inchikey": "SJEZDMHBMZPMME-UHFFFAOYSA-L", "inchi": "InChI=1S/C17H29O4P/c1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7/h9-10,18H,8,11H2,1-7H3,(H,19,20)", "smiles": "[Ca++].CCOP(=O)([O-])Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C.CCOP(=O)([O-])Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3233903, "pref_name": "1-[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]PIPERAZINE", "inchikey": "SOVLQDJRXJFKHO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12ClF3N2/c12-10-2-1-8(7-9(10)11(13,14)15)17-5-3-16-4-6-17/h1-2,7,16H,3-6H2", "smiles": "FC(F)(F)C1=CC(=CC=C1Cl)N2CCNCC2"}, {"compound_id": 3231137, "pref_name": "TP_1105", "inchikey": "AYBNRTRGAQNHDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O4S/c13-7-1-3-8(4-2-7)19(17,18)10-6-5-9(14)11(15)12(10)16/h1-6,15-16H", "smiles": "Oc1c(O)c(ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1"}, {"compound_id": 3453475, "pref_name": "METHYL 3-METHOXY-2-(2-((3-(4-METHOXYPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "ZVGQTDHGJDWTCU-RCCKNPSSSA-N", "inchi": "InChI=1S/C24H26N2O5/c1-16-22(17-10-12-19(29-4)13-11-17)25-26(2)23(16)31-14-18-8-6-7-9-20(18)21(15-28-3)24(27)30-5/h6-13,15H,14H2,1-5H3/b21-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(OC)cc3"}, {"compound_id": 3450700, "pref_name": "N'-(3,4,5-TRIMETHOXYBENZYLIDENE)-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "KMLZXRKBBVQTNX-MYKKPKGFSA-N", "inchi": "InChI=1S/C22H20N4O4/c1-28-19-8-13(9-20(29-2)21(19)30-3)11-24-26-22(27)17-10-15-14-6-4-5-7-16(14)25-18(15)12-23-17/h4-12,25H,1-3H3,(H,26,27)/b24-11-", "smiles": "COc1cc(\\C=N/NC(=O)c2cc3c(cn2)[nH]c4ccccc34)cc(OC)c1OC"}, {"compound_id": 3255778, "pref_name": "4-BROMOPHENYLACETYLUREA", "inchikey": "ICQRYPIUHBIXIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrN2O2/c10-7-3-1-6(2-4-7)5-8(13)12-9(11)14/h1-4H,5H2,(H3,11,12,13,14)", "smiles": "NC(=O)NC(=O)CC1=CC=C(Br)C=C1"}, {"compound_id": 3437170, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-5-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "JMAUZXPULKKIFS-BWZSZYTASA-N", "inchi": "InChI=1S/C21H25N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-24-16-19(22-10-23-20(16)26)25-14-8-4-2-6-12-5-1-3-7-13(12)14/h1,3,5,7,10-11,14-15,17-18,21,27-29H,2,4,6,8-9H2,(H,22,23,25)/t14?,15-,17-,18-,21-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCCc5ccccc45)ncnc23"}, {"compound_id": 3440253, "pref_name": "2-(DICHLOROMETHYL)-2-METHYL-1,3-DIOXOLANE ", "inchikey": "OHXLAOJLJWLEIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Cl2O2/c1-5(4(6)7)8-2-3-9-5/h4H,2-3H2,1H3", "smiles": "CC1(OCCO1)C(Cl)Cl"}, {"compound_id": 3262207, "pref_name": "4-[(4-AMINOPHENYL)BUTYLAMINO]BUTANE-1-SULPHONIC ACID", "inchikey": "CSGNEKGWOJHKOI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24N2O3S/c1-2-3-10-16(11-4-5-12-20(17,18)19)14-8-6-13(15)7-9-14/h6-9H,2-5,10-12,15H2,1H3,(H,17,18,19)", "smiles": "O=S(=O)(O)CCCCN(C1=CC=C(N)C=C1)CCCC"}, {"compound_id": 3234146, "pref_name": "ZOPICLONE,\u00c2\u00a0DESMETHYL", "inchikey": "CGSFZSTXVVJLIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN6O3/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9,15,18H,5-8H2", "smiles": "Clc1ccc(nc1)N1C(OC(=O)N2CCNCC2)c2nccnc2C1=O"}, {"compound_id": 3451056, "pref_name": "(1R,2R,6S,7S,9S,10R,11S,12R,13R,15R)-13-HYDRAZINYL-2,6,9,11,15-PENTAHYDROXY-7,10-DIMETHYL-3-METHYLIDENE-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "KVYZBHOYOTVZME-GIFKPFRPSA-N", "inchi": "InChI=1S/C25H35N3O9/c1-12(2)22(33)17(35-16(30)14-7-6-10-27-14)24(28-26)18(4)11-21(32)19(22,5)25(34,37-24)23(36-21)15(29)13(3)8-9-20(18,23)31/h6-7,10,12,15,17,27-29,31-34H,3,8-9,11,26H2,1-2,4-5H3/t15-,17-,18+,19+,20+,21+,22-,23-,24+,25-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(NN)O[C@]4(O)[C@@]1(C)[C@]5(O)C[C@@]3(C)[C@@]6(O)CCC(=C)[C@@H](O)[C@]46O5"}, {"compound_id": 2324382, "pref_name": "RESOLVIN E1", "inchikey": "AOPOCGPBAIARAV-OTBJXLELSA-N", "inchi": "InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1", "smiles": "CC[C@@H](O)/C=C/C=C\\C[C@@H](O)/C=C/C=C/C=C\\[C@@H](O)CCCC(=O)O"}, {"compound_id": 3445383, "pref_name": "4-(2-HYDROXYPHENYL)-N-(4-METHOXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "QUXGOEJZJOFKSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O3S/c1-11-16(18(24)21-12-7-9-13(25-2)10-8-12)17(22-19(26)20-11)14-5-3-4-6-15(14)23/h3-10,17,23H,1-2H3,(H,21,24)(H2,20,22,26)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c3ccccc3O)cc1"}, {"compound_id": 3248216, "pref_name": "PROPYL VALERATE", "inchikey": "ROJKPKOYARNFNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-3-5-6-8(9)10-7-4-2/h3-7H2,1-2H3", "smiles": "CCCCC(=O)OCCC"}, {"compound_id": 2124964, "pref_name": "PHENOXYBENZAMINE HYDROCHLORIDE", "inchikey": "VBCPVIWPDJVHAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H", "smiles": "CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl"}, {"compound_id": 3456563, "pref_name": "2,6-DICHLORO-N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)BENZAMIDE", "inchikey": "CPRPLWKGHKHUOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl3N3OS/c16-9-6-4-8(5-7-9)14-20-21-15(23-14)19-13(22)12-10(17)2-1-3-11(12)18/h1-7H,(H,19,21,22)", "smiles": "Clc1ccc(cc1)c2nnc(NC(=O)c3c(Cl)cccc3Cl)s2"}, {"compound_id": 3445521, "pref_name": "4-(5-CHLOROBENZO[D]OXAZOL-2-YL)ANILINE", "inchikey": "GYSYRVJSEWBENX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2O/c14-9-3-6-12-11(7-9)16-13(17-12)8-1-4-10(15)5-2-8/h1-7H,15H2", "smiles": "Nc1ccc(cc1)c2oc3ccc(Cl)cc3n2"}, {"compound_id": 2124201, "pref_name": "HYDROCORTISONE ACETATE", "inchikey": "ALEXXDVDDISNDU-JZYPGELDSA-N", "inchi": "InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3460674, "pref_name": "3-(4-METHOXYPHENYL)-4-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-1-PHENYL-1H-PYRAZOLE", "inchikey": "VQNVALWKNATBEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N4O/c1-19-17-25(30(27-19)22-11-7-4-8-12-22)24-18-29(21-9-5-3-6-10-21)28-26(24)20-13-15-23(31-2)16-14-20/h3-18H,1-2H3", "smiles": "COc1ccc(cc1)c2nn(cc2c3cc(C)nn3c4ccccc4)c5ccccc5"}, {"compound_id": 3228286, "pref_name": "ETHYLENE GLYCOL MONOVINYL ETHER", "inchikey": "VUIWJRYTWUGOOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-2-6-4-3-5/h2,5H,1,3-4H2", "smiles": "OCCOC=C"}, {"compound_id": 3433829, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 4-CHLOROBENZOATE", "inchikey": "JYZVIVOWPMIQAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10BrCl2F3N2O2/c21-16-15(9-27)17(11-1-5-13(22)6-2-11)28(18(16)20(24,25)26)10-30-19(29)12-3-7-14(23)8-4-12/h1-8H,10H2", "smiles": "FC(F)(F)c1c(Br)c(C#N)c(c2ccc(Cl)cc2)n1COC(=O)c3ccc(Cl)cc3"}, {"compound_id": 3448042, "pref_name": "(7R,13S,13AR)-13-HYDROXY-9,10-DIMETHOXY-7-METHYL-5,8,13,13A-TETRAHYDRO-6H-[1,3]DIOXOLO[4,5-G]ISOQUINO[3,2-A]ISOQUINOLIN-7-IUM CHLORIDE", "inchikey": "UDKONGVVEPRSGD-VZRGZZJESA-M", "inchi": "InChI=1S/C21H24NO5.ClH/c1-22-7-6-12-8-17-18(27-11-26-17)9-14(12)19(22)20(23)13-4-5-16(24-2)21(25-3)15(13)10-22;/h4-5,8-9,19-20,23H,6-7,10-11H2,1-3H3;1H/q+1;/p-1/t19-,20+,22-;/m1./s1", "smiles": "[Cl-].COc1ccc2[C@H](O)[C@H]3c4cc5OCOc5cc4CC[N@+]3(C)Cc2c1OC"}, {"compound_id": 3455010, "pref_name": "8-(2-ETHYL-4,6-DIMETHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "XNKZTYGPAYLHML-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O3/c1-4-13-10-11(2)9-12(3)14(13)15-16(20)18-5-7-22-8-6-19(18)17(15)21/h9-10,15H,4-8H2,1-3H3", "smiles": "CCc1cc(C)cc(C)c1C2C(=O)N3CCOCCN3C2=O"}, {"compound_id": 3238567, "pref_name": "BENZENAMINE, N-METHYL-2-NITRO-", "inchikey": "KFBOUJZFFJDYTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-8-6-4-2-3-5-7(6)9(10)11/h2-5,8H,1H3", "smiles": "CNc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3434788, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL OCTANOATE", "inchikey": "MSZFJGOERCKUEN-PIPMEXSNSA-N", "inchi": "InChI=1S/C22H30O5/c1-4-5-6-7-8-9-18(23)26-17-10-12-22(3)19(15(17)2)21(24)27-20(22)16-11-13-25-14-16/h11,13-14,17,20H,4-10,12H2,1-3H3/t17-,20+,22-/m1/s1", "smiles": "CCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](OC(=O)C2=C1C)c3cocc3"}, {"compound_id": 3198470, "pref_name": "BROMO(PHENYL)ACETONITRILE", "inchikey": "XUHFBOUSHUEAQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H", "smiles": "N#CC(Br)C=1C=CC=CC1"}, {"compound_id": 3243733, "pref_name": "4'-METHYL-4-(P-TOLYL)BUTYROPHENONE", "inchikey": "WJZFUWHFSTYLIY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20O/c1-14-6-10-16(11-7-14)4-3-5-18(19)17-12-8-15(2)9-13-17/h6-13H,3-5H2,1-2H3", "smiles": "O=C(C1=CC=C(C=C1)C)CCCC2=CC=C(C=C2)C"}, {"compound_id": 3203753, "pref_name": "9-ETHYL-9H-FLUORENE", "inchikey": "QBBCCEYJCKGWIK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14/c1-2-11-12-7-3-5-9-14(12)15-10-6-4-8-13(11)15/h3-11H,2H2,1H3", "smiles": "C=1C=CC2=C(C1)C=3C=CC=CC3C2CC"}, {"compound_id": 3262438, "pref_name": "D-TYROSINE", "inchikey": "OUYCCCASQSFEME-MRVPVSSYSA-N", "inchi": "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)", "smiles": "N[C@H](Cc1ccc(O)cc1)C(=O)O"}, {"compound_id": 3240255, "pref_name": "3-[3-(ALLYLOXY)HYDROXYPROPOXY]PROPANE-1,2-DIOL", "inchikey": "YOAKRVNSFGYCEI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O5/c1-2-4-13-5-3-9(12)14-7-8(11)6-10/h2,8-12H,1,3-7H2", "smiles": "OCC(O)COC(O)CCOCC=C"}, {"compound_id": 3197609, "pref_name": "STEAROXYPROPYL DIMETHYLAMINE", "inchikey": "BHQZSXXOSYWJSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H49NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24(2)3/h4-23H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCOCCCN(C)C"}, {"compound_id": 3224514, "pref_name": "5-METHYLHEX-5-ENENITRILE", "inchikey": "NETAIQQWYLQFTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N/c1-7(2)5-3-4-6-8/h1,3-5H2,2H3", "smiles": "CC(=C)CCCC#N"}, {"compound_id": 3217962, "pref_name": "BENZENEDIAZONIUM, 2,5-BIS(1-METHYLETHOXY)-4-(4-MORPHOLINYL)-, TETRAFLUOROBORATE(1-)", "inchikey": "KSJKLYOQRFXVSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N3O3/c1-11(2)21-15-10-14(19-5-7-20-8-6-19)16(22-12(3)4)9-13(15)18-17/h9-12H,5-8H2,1-4H3/q+1", "smiles": "F[B-](F)(F)F.CC(C)Oc1cc([N+]#N)c(OC(C)C)cc1N1CCOCC1"}, {"compound_id": 3259865, "pref_name": "1-ACETOXYEUGENOL", "inchikey": "NKRBAUXTIWONOV-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3/t12-/m0/s1", "smiles": "COc1cc(ccc1OC(C)=O)[C@@H](OC(C)=O)C=C"}, {"compound_id": 2324082, "pref_name": "METHICILLIN", "inchikey": "RJQXTJLFIWVMTO-TYNCELHUSA-N", "inchi": "InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1", "smiles": "COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O"}, {"compound_id": 3200656, "pref_name": "2,3-DIMETHYLBENZOIC ACID", "inchikey": "RIZUCYSQUWMQLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)", "smiles": "Cc1cccc(C(=O)O)c1C"}, {"compound_id": 3452059, "pref_name": "2-AMINO-4-(4-CHLOROPHENYL)-7-METHYL-5-OXO-4,5-DIHYDROPYRANO[4,3-B]PYRAN-3-CARBONITRILE", "inchikey": "WAEHAKFKBYBLNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN2O3/c1-8-6-12-14(16(20)21-8)13(11(7-18)15(19)22-12)9-2-4-10(17)5-3-9/h2-6,13H,19H2,1H3", "smiles": "CC1=CC2=C(C(C(=C(N)O2)C#N)c3ccc(Cl)cc3)C(=O)O1"}, {"compound_id": 3257439, "pref_name": "CYCLOBUTANONE", "inchikey": "SHQSVMDWKBRBGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2", "smiles": "O=C1CCC1"}, {"compound_id": 3210073, "pref_name": "16-KETOESTRONE", "inchikey": "ANPHVANSJXDRTP-BSXFFOKHSA-N", "inchi": "InChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13-,14-,15+,18+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)C2=O"}, {"compound_id": 3429713, "pref_name": "3-HYDROXYBENZALDEHYDE", "inchikey": "IAVREABSGIHHMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H", "smiles": "Oc1cccc(C=O)c1"}, {"compound_id": 3215135, "pref_name": "6,6'-METHYLENEBIS(1,1,3,3-TETRAMETHYLINDAN-5-OL)", "inchikey": "COLYSLCNGKYMCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36O2/c1-24(2)14-26(5,6)20-12-22(28)16(10-18(20)24)9-17-11-19-21(13-23(17)29)27(7,8)15-25(19,3)4/h10-13,28-29H,9,14-15H2,1-8H3", "smiles": "CC1(C)CC(C)(C)c2c1cc(O)c(Cc1cc3c(cc1O)C(C)(C)CC3(C)C)c2"}, {"compound_id": 3442563, "pref_name": "N-METHYL-N-[(2-NAPHTHYL)METHYL]-8-QUINOLINEMETHANAMINE", "inchikey": "OVPMLVVSNAYFTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2/c1-24(15-17-11-12-18-6-2-3-7-20(18)14-17)16-21-9-4-8-19-10-5-13-23-22(19)21/h2-14H,15-16H2,1H3", "smiles": "CN(Cc1ccc2ccccc2c1)Cc3cccc4cccnc34"}, {"compound_id": 3202037, "pref_name": "CYCLOPENTYLACETIC ACID", "inchikey": "YVHAIVPPUIZFBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c8-7(9)5-6-3-1-2-4-6/h6H,1-5H2,(H,8,9)", "smiles": "C1CCC(C1)CC(=O)O"}, {"compound_id": 3429388, "pref_name": "4-PHENYL-2-O-TOLYL-4,5-DIHYDROOXAZOLE", "inchikey": "CHLYZZSXQFAGFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO/c1-12-7-5-6-10-14(12)16-17-15(11-18-16)13-8-3-2-4-9-13/h2-10,15H,11H2,1H3", "smiles": "Cc1ccccc1C2=NC(CO2)c3ccccc3"}, {"compound_id": 3228272, "pref_name": "(TRICHLOROVINYL)BENZENE", "inchikey": "SVHAMPNLOLKSFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H", "smiles": "ClC(=C(Cl)c1ccccc1)Cl"}, {"compound_id": 3438637, "pref_name": "STIGMASTA-5,22-DIEN-3-OL ACETATE", "inchikey": "IZEUIYYDWBKERE-MEVAZGMASA-N", "inchi": "InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23-,25?,26+,27-,28+,29+,30+,31-/m1/s1", "smiles": "CC[C@H](\\C=C\\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C)C(C)C"}, {"compound_id": 3241620, "pref_name": "L-P-MENTH-3-YLOXYACETIC ACID", "inchikey": "CILPHQCEVYJUDN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)", "smiles": "CC(C)C1CCC(C)CC1OCC(=O)O"}, {"compound_id": 3243712, "pref_name": "PHENOL, 2-METHOXY-4-NITRO-", "inchikey": "IZLVFLOBTPURLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3", "smiles": "COc1cc(ccc1O)[N+]([O-])=O"}, {"compound_id": 3247526, "pref_name": "N-(2-AMINOPHENYL)-D-GLUCONAMIDE", "inchikey": "GAJMSPIFEDMQCT-CHWFTXMASA-N", "inchi": "InChI=1S/C12H18N2O6/c13-6-3-1-2-4-7(6)14-12(20)11(19)10(18)9(17)8(16)5-15/h1-4,8-11,15-19H,5,13H2,(H,14,20)/t8-,9-,10+,11-/m1/s1", "smiles": "NC1=CC=CC=C1NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3122979, "pref_name": "TEBIDEUTOREXANT", "inchikey": "HUKWIAXQBOHZIX-USKNZQBOSA-N", "inchi": "InChI=1S/C23H18F4N4O2/c24-16-4-1-3-15(20(16)21-28-7-2-8-29-21)22(32)31-12-13-9-17(31)18(10-13)33-19-6-5-14(11-30-19)23(25,26)27/h1-8,11,13,17-18H,9-10,12H2/t13-,17+,18-/m1/s1/i12D2", "smiles": "[2H]C1([2H])[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1cccc(F)c1-c1ncccn1"}, {"compound_id": 3240078, "pref_name": "BENZOIC ACID, 4-HYDROXY-3-NITRO-, METHYL ESTER", "inchikey": "GNCWCTBHZCBXGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,10H,1H3", "smiles": "COC(=O)c1ccc(O)c(c1)[N+]([O-])=O"}, {"compound_id": 3435677, "pref_name": "8-CHLORO-4-HEXYL-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE", "inchikey": "PUVKCJDOIHALOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClNOS/c1-2-3-4-5-9-16-12-8-6-7-11(15)14(12)18-10-13(16)17/h6-8H,2-5,9-10H2,1H3", "smiles": "CCCCCCN1C(=O)CSc2c(Cl)cccc12"}, {"compound_id": 3205412, "pref_name": "C.I. DIRECT GREEN 26, PENTASODIUM SALT", "inchikey": "HTPJPKXFBLUBPI-UHFFFAOYSA-I", "inchi": "InChI=1S/C50H38N12O18S4/c1-24-14-36(41(80-2)23-35(24)59-61-38-21-32(82(71,72)73)15-25-16-33(83(74,75)76)22-40(64)43(25)38)60-62-45-42(84(77,78)79)18-26-17-31(81(68,69)70)20-37(44(26)46(45)65)53-50-55-48(51-27-6-4-3-5-7-27)54-49(56-50)52-28-8-10-29(11-9-28)57-58-30-12-13-39(63)34(19-30)47(66)67/h3-23,63-65H,1-2H3,(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H3,51,52,53,54,55,56)/b58-57+,61-59-,62-60+", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2c3c(O)cc(cc3cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])c(C)cc1N=Nc1c(O)c2c(cc(cc2Nc2nc(Nc3ccccc3)nc(Nc3ccc(cc3)N=Nc3cc(C(=O)[O-])c(O)cc3)n2)S(=O)(=O)[O-])cc1S(=O)(=O)[O-]"}, {"compound_id": 3429215, "pref_name": "2,3-DIMETHOXY-12-(2-PIPERIDIN-1-YL-ETHYL)-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE", "inchikey": "JYBQLDBWCGWHOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N3O5/c1-31-21-10-16-17(11-22(21)32-2)26(30)29(9-8-28-6-4-3-5-7-28)25-18-12-23-24(34-15-33-23)13-20(18)27-14-19(16)25/h10-14H,3-9,15H2,1-2H3", "smiles": "COc1cc2C(=O)N(CCN3CCCCC3)c4c(cnc5cc6OCOc6cc45)c2cc1OC"}, {"compound_id": 3435445, "pref_name": "N-(2-(2-BENZYLHYDRAZINECARBONYL)-4-BROMO-6-METHYLPHENYL)PIVALAMIDE", "inchikey": "FAJSIEYDLDHTBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24BrN3O2/c1-13-10-15(21)11-16(17(13)23-19(26)20(2,3)4)18(25)24-22-12-14-8-6-5-7-9-14/h5-11,22H,12H2,1-4H3,(H,23,26)(H,24,25)", "smiles": "Cc1cc(Br)cc(C(=O)NNCc2ccccc2)c1NC(=O)C(C)(C)C"}, {"compound_id": 3435767, "pref_name": "N'-(4-(PYRIDIN-2-YLAMINO)-6-(O-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "PHOSDHVHDRDILT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N9O/c1-14-6-2-3-7-16(14)24-19-26-20(25-17-8-4-5-11-23-17)28-21(27-19)30-29-18(31)15-9-12-22-13-10-15/h2-13H,1H3,(H,29,31)(H3,23,24,25,26,27,28,30)", "smiles": "Cc1ccccc1Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2"}, {"compound_id": 3429503, "pref_name": "((1S)-5-{3-[4-(3-FURYL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "IAMMTNGYAQSZKR-IBGZPJMESA-N", "inchi": "InChI=1S/C24H24O5/c25-24(26)15-19-3-2-18-14-22(8-9-23(18)19)29-12-1-11-28-21-6-4-17(5-7-21)20-10-13-27-16-20/h4-10,13-14,16,19H,1-3,11-12,15H2,(H,25,26)/t19-/m0/s1", "smiles": "OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4cocc4)ccc12"}, {"compound_id": 3454628, "pref_name": "4-CHLORO-N-(3-(4-CHLOROPHENYL)-2-ETHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "WCAUFZLOTXFAQX-KNTRCKAVSA-N", "inchi": "InChI=1S/C16H13Cl2N3S/c1-2-21-15(11-3-5-12(17)6-4-11)20-16(22-21)19-14-9-7-13(18)8-10-14/h3-10H,2H2,1H3/b19-16+", "smiles": "CCN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3ccc(Cl)cc3"}, {"compound_id": 3433128, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-M-TOLYLETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "UHJKBBYRDVZIOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29ClN4O2S/c1-16-8-7-9-19(14-16)23(25(32)28-20-10-5-4-6-11-20)31(21-13-12-17(2)22(27)15-21)26(33)24-18(3)29-30-34-24/h7-9,12-15,20,23H,4-6,10-11H2,1-3H3,(H,28,32)", "smiles": "Cc1cccc(c1)C(N(C(=O)c2snnc2C)c3ccc(C)c(Cl)c3)C(=O)NC4CCCCC4"}, {"compound_id": 2124357, "pref_name": "IOVERSOL", "inchikey": "AMDBBAQNWSUWGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)", "smiles": "O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I"}, {"compound_id": 3240530, "pref_name": "3,8-DIAMINO-5-[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLPHENANTHRIDINIUM DIIODIDE", "inchikey": "KAWOETCRSHTTLN-UHFFFAOYSA-N", "inchi": "InChI=1/C27H32N4.2HI/c1-3-22(4-2)30-15-8-16-31-26-18-21(29)12-14-24(26)23-13-11-20(28)17-25(23)27(31)19-9-6-5-7-10-19;;/h5-7,9-14,17-18,22,29-30H,3-4,8,15-16,28H2,1-2H3;2*1H", "smiles": "[I-].[I-].NC=1C=CC=2C=3C=CC(N)=CC3[N+](=C(C=4C=CC=CC4)C2C1)CCC[NH2+]C(CC)CC"}, {"compound_id": 3215793, "pref_name": "ROQUEFORTINE A", "inchikey": "GJSSYQDXZLZOLR-QMHBMSAFSA-N", "inchi": "InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15+,17+,18+/m0/s1", "smiles": "C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C"}, {"compound_id": 3446742, "pref_name": "4,4'-(ETHANE-1,2-DIYL)BIS(N-(4-METHOXYBENZYLIDENE)ANILINE)", "inchikey": "FOSOJOKQJFZOKV-RWRHWQIFSA-N", "inchi": "InChI=1S/C30H28N2O2/c1-33-29-17-9-25(10-18-29)21-31-27-13-5-23(6-14-27)3-4-24-7-15-28(16-8-24)32-22-26-11-19-30(34-2)20-12-26/h5-22H,3-4H2,1-2H3/b31-21+,32-22+", "smiles": "COc1ccc(\\C=N\\c2ccc(CCc3ccc(cc3)\\N=C\\c4ccc(OC)cc4)cc2)cc1"}, {"compound_id": 3242017, "pref_name": "ETHANOL, 2-(2-BUTOXYETHOXY)-, PHOSPHATE, POTASSIUM SALT", "inchikey": "XYYBAJZIQGSOKS-UHFFFAOYSA-L", "inchi": "InChI=1/C8H19O6P.K/c1-2-3-4-12-5-6-13-7-8-14-15(9,10)11;/h2-8H2,1H3,(H2,9,10,11);/q;+1/p-2", "smiles": "[K+].O=P([O-])([O-])OCCOCCOCCCC"}, {"compound_id": 3456147, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-1,4-DIMETHYL-5-PHENYL-1H-PYRAZOLE", "inchikey": "KNHXNLVMVHDDCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22Cl4N2O3/c1-15-21(16-7-4-3-5-8-16)29(2)28-23(15)32-11-6-10-31-22-18(24)13-17(14-19(22)25)30-12-9-20(26)27/h3-5,7-9,13-14H,6,10-12H2,1-2H3", "smiles": "Cc1c(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nn(C)c1c3ccccc3"}, {"compound_id": 3437845, "pref_name": "1-(4-BROMOPHENYL)-3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-AMINE", "inchikey": "ZPAQVDQEDAOJPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11BrClN3/c16-11-3-7-13(8-4-11)20-15(18)9-14(19-20)10-1-5-12(17)6-2-10/h1-9H,18H2", "smiles": "Nc1cc(nn1c2ccc(Br)cc2)c3ccc(Cl)cc3"}, {"compound_id": 3219720, "pref_name": "C15-LAS M=8, N=6", "inchikey": "ODISNGDICUCNTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O3S/c1-3-5-7-9-10-12-14-19(13-11-8-6-4-2)20-15-17-21(18-16-20)25(22,23)24/h15-19H,3-14H2,1-2H3,(H,22,23,24)", "smiles": "OS(=O)(C1=CC=C(C=C1)C(CCCCCC)CCCCCCCC)=O"}, {"compound_id": 3200685, "pref_name": "1-(4-CHLOROPHENYL)-1-CYCLOPROPYL-N-[(4-NITROPHENYL)METHOXY]METHANIMINE", "inchikey": "LZLLLIXVUHWOKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2O3/c18-15-7-5-14(6-8-15)17(13-3-4-13)19-23-11-12-1-9-16(10-2-12)20(21)22/h1-2,5-10,13H,3-4,11H2", "smiles": "[O-][N+](=O)c1ccc(CON=C(C2CC2)c2ccc(Cl)cc2)cc1"}, {"compound_id": 3446447, "pref_name": "7-CHLORO-4-PHENYL-2-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDINE", "inchikey": "RWLFANFCRLJQJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3/c20-17-10-9-15-16(14-7-3-1-4-8-14)13-18(22-19(15)21-17)23-11-5-2-6-12-23/h1,3-4,7-10,13H,2,5-6,11-12H2", "smiles": "Clc1ccc2c(cc(nc2n1)N3CCCCC3)c4ccccc4"}, {"compound_id": 2124441, "pref_name": "LATANOPROST", "inchikey": "GGXICVAJURFBLW-CEYXHVGTSA-N", "inchi": "InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1", "smiles": "CC(C)OC(=O)CCC/C=C\\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O"}, {"compound_id": 3209386, "pref_name": "SORBITAN STEARIC ACID ESTER", "inchikey": "KGUHWHHMNQPSRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H61NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(33)36-27-24-29(2,3)32(30(4,5)25-27)35-26-31(6,7)34/h27,34H,8-26H2,1-7H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)N(OCC(C)(C)O)C(C)(C)C1"}, {"compound_id": 3239225, "pref_name": "2-AMINO-N-PHENYLTOLUENE-4-SULPHONAMIDE", "inchikey": "SHEKQTHEFWKAIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2S/c1-10-7-8-12(9-13(10)14)18(16,17)15-11-5-3-2-4-6-11/h2-9,15H,14H2,1H3", "smiles": "Cc1c(N)cc(cc1)S(=O)(=O)Nc1ccccc1"}, {"compound_id": 2319422, "pref_name": "EFATUTAZONE HYDROCHLORIDE", "inchikey": "WFIOHOJEIMQCEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O4S.2ClH/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23;;/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33);2*1H", "smiles": "Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N.Cl.Cl"}, {"compound_id": 3214908, "pref_name": "3-(ISOPROPYL)-A,&LT", "inchikey": "IQXYUFKOYXBUEK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O/c1-11(2)13-7-6-8-14(9-13)15(4,5)10-12(3)16/h11-14,16H,6-10H2,1-5H3", "smiles": "OC(C)CC(C)(C)C1CCCC(C1)C(C)C"}, {"compound_id": 3247569, "pref_name": "GIBB-3-ENE-1,10-DICARBOXYLIC ACID, 2,4A,7-TRIHYDROXY-1-METHYL-8-METHYLENE-, 1,4A-LACTONE, MONOPOTASSIUM SALT, (1A,2\u00df,4AA,4B\u00df,10\u00df)-", "inchikey": "BGJIAUDTIACQSC-GLDAWBHVSA-M", "inchi": "InChI=1/C19H22O6.K/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22;/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22);/q;+1/p-1", "smiles": "[K+].C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)[O-]"}, {"compound_id": 3251825, "pref_name": "1,2,3,4,5-PENTABROMO-6-(2,3,5,6-TETRABROMOPHENOXY)BENZENE", "inchikey": "ASGZXYIDLFWXID-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HBr9O/c13-2-1-3(14)5(16)11(4(2)15)22-12-9(20)7(18)6(17)8(19)10(12)21/h1H", "smiles": "BrC1=CC(Br)=C(Br)C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C1Br"}, {"compound_id": 3247330, "pref_name": "CEFAZAFLUR", "inchikey": "HGXLJRWXCXSEJO-GMSGAONNSA-N", "inchi": "InChI=1S/C13H13F3N6O4S3/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26)/t7-,10-/m1/s1", "smiles": "Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CSC(F)(F)F)SC2)C(=O)O"}, {"compound_id": 3258516, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXAHEPTATRIACONTANOIC ACID", "inchikey": "XBMLLJLGCSRVNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H58O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-32-14-15-33-16-17-34-18-19-35-20-21-36-22-23-37-24-25-38-26-27-39-28-29(30)31/h2-28H2,1H3,(H,30,31)", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O"}, {"compound_id": 3450691, "pref_name": "N'-(4-TRIFLUOROMETHYLBENZYLIDENE)-1-(4-TRIFLUOROMETHYL-PHENYL)-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "QFTHPUOHQZWTAW-PBEOLHQGSA-N", "inchi": "InChI=1S/C27H16F6N4O/c28-26(29,30)17-9-5-15(6-10-17)14-34-37-25(38)22-13-20-19-3-1-2-4-21(19)35-24(20)23(36-22)16-7-11-18(12-8-16)27(31,32)33/h1-14,35H,(H,37,38)/b34-14-", "smiles": "FC(F)(F)c1ccc(\\C=N/NC(=O)c2cc3c4ccccc4[nH]c3c(n2)c5ccc(cc5)C(F)(F)F)cc1"}, {"compound_id": 3236578, "pref_name": "FORMAMIDE, N-[3-(DIMETHYLAMINO)PROPYL]-", "inchikey": "WFBDWTZOYPUBQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O/c1-8(2)5-3-4-7-6-9/h6H,3-5H2,1-2H3,(H,7,9)", "smiles": "CN(C)CCCNC=O"}, {"compound_id": 3202755, "pref_name": "CARBAMOTHIOIC CHLORIDE, DIETHYL-", "inchikey": "HUUSTUALCPTCGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10ClNS/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3", "smiles": "CCN(CC)C(=S)Cl"}, {"compound_id": 3430001, "pref_name": "ETHYL 2-(3-PHENETHYLTHIOUREIDO)THIAZOLE-4-CARBOXYLATE ", "inchikey": "GRNPPPWDQOYTKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O2S2/c1-2-20-13(19)12-10-22-15(17-12)18-14(21)16-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,16,17,18,21)", "smiles": "CCOC(=O)c1csc(NC(=S)NCCc2ccccc2)n1"}, {"compound_id": 2320030, "pref_name": "PM-00104", "inchikey": "VPAHZSUNBOYNQY-DLVGLDQCSA-N", "inchi": "InChI=1S/C37H38F3N3O8/c1-17-11-21-13-25-36(47)43-24(30(42(25)4)28(21)31(46)32(17)48-5)14-23-29(35-34(49-16-50-35)18(2)33(23)51-19(3)44)26(43)15-41-27(45)10-9-20-7-6-8-22(12-20)37(38,39)40/h6-12,24-26,30,36,46-47H,13-16H2,1-5H3,(H,41,45)/b10-9+/t24-,25-,26-,30-,36-/m0/s1", "smiles": "COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)/C=C/c4cccc(C(F)(F)F)c4)N3[C@@H](O)[C@H](C2)N1C)OCO5"}, {"compound_id": 3259458, "pref_name": "1,1,4,4-TETRAMETHYLBUTANE-1,4-DIYL DIACETATE", "inchikey": "JLERQYVUVOLBLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-9(13)15-11(3,4)7-8-12(5,6)16-10(2)14/h7-8H2,1-6H3", "smiles": "CC(=O)OC(C)(C)CCC(C)(C)OC(=O)C"}, {"compound_id": 3230179, "pref_name": "1,3-DIHYDROISOBENZOFURAN", "inchikey": "SFLGSKRGOWRGBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2", "smiles": "C1OCc2c1cccc2"}, {"compound_id": 3215653, "pref_name": "BENZENEDIAZONIUM, 4-(4-MORPHOLINYL)-, TETRAFLUOROBORATE(1-)", "inchikey": "QELIHZVLELFSKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N3O/c11-12-9-1-3-10(4-2-9)13-5-7-14-8-6-13/h1-4H,5-8H2/q+1", "smiles": "F[B-](F)(F)F.N#[N+]c1ccc(cc1)N1CCOCC1"}, {"compound_id": 3242080, "pref_name": "(E)-TETRADEC-7-ENYL ACETATE", "inchikey": "UEZQOSGCHCNWOE-CMDGGOBGSA-N", "inchi": "InChI=1/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h8-9H,3-7,10-15H2,1-2H3", "smiles": "O=C(OCCCCCCC=CCCCCCC)C"}, {"compound_id": 3432290, "pref_name": "5-HYDROXY-4'-DIMETHYLAMINO AURONE ", "inchikey": "SBNXETXBHCRBHZ-SXGWCWSVSA-N", "inchi": "InChI=1S/C17H15NO3/c1-18(2)12-5-3-11(4-6-12)9-16-17(20)14-10-13(19)7-8-15(14)21-16/h3-10,19H,1-2H3/b16-9-", "smiles": "CN(C)c1ccc(\\C=C\\2/Oc3ccc(O)cc3C2=O)cc1"}, {"compound_id": 3443649, "pref_name": "8-CHLORO-4-CYANO-1-(4-(2-FLUOROPHENYL)PIPERAZIN-YL)-2-[2-(4-(2-FLUOROPHENYL)PIPERAZIN-YL)ETHYL]-3-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE", "inchikey": "WAAYGGQMNXTTHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H34ClF2N7/c1-24-26(12-13-41-14-16-42(17-15-41)31-8-4-2-6-28(31)37)35(44-20-18-43(19-21-44)32-9-5-3-7-29(32)38)45-33-22-25(36)10-11-30(33)40-34(45)27(24)23-39/h2-11,22H,12-21H2,1H3", "smiles": "Cc1c(CCN2CCN(CC2)c3ccccc3F)c(N4CCN(CC4)c5ccccc5F)n6c7cc(Cl)ccc7nc6c1C#N"}, {"compound_id": 3259479, "pref_name": "1-BROMOTETRAFLUORO-2-IODOETHANE", "inchikey": "ZYNPYKGTNSXKPI-UHFFFAOYSA-N", "inchi": "InChI=1/C2BrF4I/c3-1(4,5)2(6,7)8", "smiles": "FC(F)(Br)C(F)(F)I"}, {"compound_id": 3212778, "pref_name": "OCTADECANOIC ACID, 2-METHOXYETHYL ESTER", "inchikey": "WWFMRRQOYPKLIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)24-20-19-23-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOC"}, {"compound_id": 3235279, "pref_name": "1H-INDENE, 4-CHLORO-2,3-DIHYDRO-7-METHYL-", "inchikey": "NTFHYNQQJUEULI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11Cl/c1-7-5-6-10(11)9-4-2-3-8(7)9/h5-6H,2-4H2,1H3", "smiles": "Cc1c2CCCc2c(Cl)cc1"}, {"compound_id": 3205788, "pref_name": "O-SEC-BUTYLPHENYL CHLOROFORMATE", "inchikey": "HHRQQKZGRTXSHV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13ClO2/c1-3-8(2)9-6-4-5-7-10(9)14-11(12)13/h4-8H,3H2,1-2H3", "smiles": "O=C(Cl)OC=1C=CC=CC1C(C)CC"}, {"compound_id": 2321271, "pref_name": "PIPOTIAZINE PALMITATE", "inchikey": "KTOYYUONFQWSMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1"}, {"compound_id": 3243093, "pref_name": "2-PENTYL-4-PROPYL-1,3-OXATHIANE", "inchikey": "PBRQZDFWTQLQRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h11-12H,3-10H2,1-2H3", "smiles": "CCCC1CCOC(CCCCC)S1"}, {"compound_id": 3441268, "pref_name": "2-(4-CHLORO-2-FLUORO-5-METHOXYPHENYL)-3-METHOXY-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "LXMHMVANIPQRLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClFNO3/c1-21-14-8-13(12(18)7-11(14)17)19-15(20)9-5-3-4-6-10(9)16(19)22-2/h7-8,16H,3-6H2,1-2H3", "smiles": "COC1N(C(=O)C2=C1CCCC2)c3cc(OC)c(Cl)cc3F"}, {"compound_id": 3443709, "pref_name": "4-METHYL-1,3-DIOXO-2-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLINE-8-CARBONITRILE", "inchikey": "WOQGMKYDCBUXCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O2/c1-9-16-17(13-7-12(8-21)5-6-14(13)22-9)20(26)18(19(16)25)15-10(2)23-24(4)11(15)3/h5-7,18H,1-4H3", "smiles": "Cc1nn(C)c(C)c1C2C(=O)c3c(C)nc4ccc(cc4c3C2=O)C#N"}, {"compound_id": 3441542, "pref_name": "3-CYCLOHEXYL-7-METHYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4(1H,3H)-DIONE", "inchikey": "FDPYXGVPHRWCLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4O2/c1-8-7-10-13-11(17)15(12(18)16(10)14-8)9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H,13,17)", "smiles": "Cc1cc2NC(=O)N(C3CCCCC3)C(=O)n2n1"}, {"compound_id": 3236827, "pref_name": "4-PYRIDINECARBOXYLIC ACID, ETHYL ESTER", "inchikey": "MCRPKBUFXAKDKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1ccncc1"}, {"compound_id": 3241817, "pref_name": "N,N-BIS(2-HYDROXYPROPYL)-P-TOLUENESULPHONAMIDE", "inchikey": "BQXVKQIHSJDIIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H21NO4S/c1-10-4-6-13(7-5-10)19(17,18)14(8-11(2)15)9-12(3)16/h4-7,11-12,15-16H,8-9H2,1-3H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)C)N(CC(O)C)CC(O)C"}, {"compound_id": 3228906, "pref_name": "5,6,7,8,9,10-HEXAHYDROCYCLOOCTA(B)PYRIDINE", "inchikey": "ZCXXDEJQLTXXJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N/c1-2-4-8-11-10(6-3-1)7-5-9-12-11/h5,7,9H,1-4,6,8H2", "smiles": "C1CCCc2ncccc2CC1"}, {"compound_id": 3252009, "pref_name": "2-BUTOXYETHYLAMINE", "inchikey": "BFBKUYFMLNOLOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO/c1-2-3-5-8-6-4-7/h2-7H2,1H3", "smiles": "CCCCOCCN"}, {"compound_id": 3255470, "pref_name": "N-(2,4-DIMETHYLPHENYL)ACETAMIDE", "inchikey": "PJEIIBXJUDOMAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-7-4-5-10(8(2)6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12)", "smiles": "CC(=O)Nc1c(C)cc(C)cc1"}, {"compound_id": 3229067, "pref_name": "PHENOL, 2-[(DIMETHYLAMINO)METHYL]-4-(1,1-DIMETHYLETHYL)-", "inchikey": "AOLMGCHTFOOEDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO/c1-13(2,3)11-6-7-12(15)10(8-11)9-14(4)5/h6-8,15H,9H2,1-5H3", "smiles": "CN(C)Cc1c(O)ccc(c1)C(C)(C)C"}, {"compound_id": 3220820, "pref_name": "4-NITROBENZYL ALCOHOL", "inchikey": "JKTYGPATCNUWKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2", "smiles": "OCc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3203504, "pref_name": "3-CHLORO-4-ISOPROPOXYPHENYLACETONITRILE", "inchikey": "QKEINBRESMAQCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO/c1-8(2)14-11-4-3-9(5-6-13)7-10(11)12/h3-4,7-8H,5H2,1-2H3", "smiles": "CC(C)Oc1c(Cl)cc(CC#N)cc1"}, {"compound_id": 3235727, "pref_name": "TENOFOVIR DISOPROXIL", "inchikey": "JFVZFKDSXNQEJW-CQSZACIVSA-N", "inchi": "InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1", "smiles": "CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C"}, {"compound_id": 3260402, "pref_name": "1-CHLORO-2-(CHLOROPHENYLMETHYL)BENZENE", "inchikey": "YMXAYMSJCVGYEM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10Cl2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13H", "smiles": "ClC=1C=CC=CC1C(Cl)C=2C=CC=CC2"}, {"compound_id": 3257025, "pref_name": "DICHLOROMETHYLOCTADECYLSILANE", "inchikey": "XUTRCXBCOMJKEX-UHFFFAOYSA-N", "inchi": "InChI=1/C19H40Cl2Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21/h19H,2-18,22H2,1H3", "smiles": "ClC(Cl)[SiH2]CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3212321, "pref_name": "4-[(2-CHLORO-4-NITROPHENYL)AZO]ANILINE", "inchikey": "MAAZBPYSPLJNLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9ClN4O2/c13-11-7-10(17(18)19)5-6-12(11)16-15-9-3-1-8(14)2-4-9/h1-7H,14H2", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(N)C=C2)C(Cl)=C1"}, {"compound_id": 3200395, "pref_name": "N-ACETYLSERINE", "inchikey": "JJIHLJJYMXLCOY-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1", "smiles": "CC(=O)N[C@@H](CO)C(=O)O"}, {"compound_id": 3227494, "pref_name": "DIISODECYL GLUTARATE", "inchikey": "NKTBVFBHWIMHRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48O4/c1-22(2)16-11-7-5-9-13-20-28-24(26)18-15-19-25(27)29-21-14-10-6-8-12-17-23(3)4/h22-23H,5-21H2,1-4H3", "smiles": "CC(C)CCCCCCCOC(=O)CCCC(=O)OCCCCCCCC(C)C"}, {"compound_id": 2126978, "pref_name": "IFERANSERIN", "inchikey": "UXIPFQUBOVWAQW-UEBLJOKOSA-N", "inchi": "InChI=1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/b17-14+/t21-/m0/s1", "smiles": "CN1CCCC[C@H]1CCc1ccccc1NC(=O)/C=C/c1ccccc1"}, {"compound_id": 3258772, "pref_name": "(+/-)-VERAPAMIL", "inchikey": "SGTNSNPWRIOYBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3", "smiles": "COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1"}, {"compound_id": 3235707, "pref_name": "[[ETHYL[4-[[4-(PHENYLAZO)PHENYL]AZO]PHENYL]AMINO]METHYL]-BENZENESULFONIC ACID, SODIUM SALT", "inchikey": "ZANPXYOZKRDYBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25N5O3S/c1-2-32(20-21-8-6-7-11-27(21)36(33,34)35)26-18-16-25(17-19-26)31-30-24-14-12-23(13-15-24)29-28-22-9-4-3-5-10-22/h3-19H,2,20H2,1H3,(H,33,34,35)", "smiles": "[Na+].CCN(Cc1ccccc1[S]([O-])(=O)=O)c2ccc(cc2)N=Nc3ccc(cc3)N=Nc4ccccc4"}, {"compound_id": 3238213, "pref_name": "1-PHENYLICOSANE-1,3-DIONE", "inchikey": "LRQGFQDEQPZDQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)CC(=O)c1ccccc1"}, {"compound_id": 2322396, "pref_name": "SCIO-323", "inchikey": "JBNWDYGOTHQHOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30FN3O4/c1-29(2)27(34)25(32)22-16-30(3)23-15-24(35-4)21(14-20(22)23)26(33)31-11-9-18(10-12-31)13-17-5-7-19(28)8-6-17/h5-8,14-16,18H,9-13H2,1-4H3", "smiles": "COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N(C)C)cn2C"}, {"compound_id": 3196763, "pref_name": "N-ETHYL-4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE", "inchikey": "MOQFNDFDNBIIHW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11F3N2/c1-2-14-8-4-3-6(5-7(8)13)9(10,11)12/h3-5,14H,2,13H2,1H3", "smiles": "FC(F)(F)C1=CC=C(NCC)C(N)=C1"}, {"compound_id": 3224838, "pref_name": "2,2,3,4,4-PENTACHLORO-3-BUTENOIC ACID", "inchikey": "CKGWGTNKIWPBKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HCl5O2/c5-1(2(6)7)4(8,9)3(10)11/h(H,10,11)", "smiles": "OC(=O)C(Cl)(Cl)C(Cl)=C(Cl)Cl"}, {"compound_id": 3257251, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXATETRATRIACONTAN-1-OL", "inchikey": "UJMHIOBAHVUDGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O9/c1-2-3-4-5-6-7-8-9-11-28-13-15-30-17-19-32-21-23-34-25-26-35-24-22-33-20-18-31-16-14-29-12-10-27/h27H,2-26H2,1H3", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3437809, "pref_name": "DIMETHYL 2,6-DIMETHYL-4-(2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "TUCONRIXYFPWPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O4S/c1-12-16(19(26)28-3)18(17(13(2)23-12)20(27)29-4)15-11-22-21(30-5)25(15)24-14-9-7-6-8-10-14/h6-11,18,23-24H,1-5H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OC)C"}, {"compound_id": 3225127, "pref_name": "1-(2-CHLOROPHENYL)-1-(4-CHLOROPHENYL)-2,2-DICHLOROETHANE (O,P'-DDD)", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H", "smiles": "ClC(Cl)C(c1ccc(Cl)cc1)c1ccccc1Cl"}, {"compound_id": 3223749, "pref_name": "ACETIC ACID, MERCAPTO-, DECYL ESTER", "inchikey": "LMDIIDPLWVGXKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-10-14-12(13)11-15/h15H,2-11H2,1H3", "smiles": "CCCCCCCCCCOC(=O)CS"}, {"compound_id": 3194345, "pref_name": "N-NITROSODICYCLOHEXYLAMINE", "inchikey": "CYMNKXLBEMEABS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2", "smiles": "O=NN(C1CCCCC1)C1CCCCC1"}, {"compound_id": 3455129, "pref_name": "N-(4-(2-CHLORO-1,1,2-TRIFLUOROETHYLTHIO)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "HNAIRIHFGOQBNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClF5N2O2S/c17-14(20)16(21,22)27-9-6-4-8(5-7-9)23-15(26)24-13(25)12-10(18)2-1-3-11(12)19/h1-7,14H,(H2,23,24,25,26)", "smiles": "FC(Cl)C(F)(F)Sc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3258868, "pref_name": "N-(9,10-DIOXO-1-ANTHRYL)BENZAMIDE", "inchikey": "KOJOUCAVSDKDPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13NO3/c23-19-14-9-4-5-10-15(14)20(24)18-16(19)11-6-12-17(18)22-21(25)13-7-2-1-3-8-13/h1-12H,(H,22,25)", "smiles": "O=C(Nc1c2C(=O)c3c(cccc3)C(=O)c2ccc1)c1ccccc1"}, {"compound_id": 3225527, "pref_name": "4-(METHYLTHIO)-O-ANISIC ACID", "inchikey": "UOPCPHJGGRTYNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)", "smiles": "COc1c(ccc(SC)c1)C(=O)O"}, {"compound_id": 3243265, "pref_name": "1,4-CYCLOHEXADIENE", "inchikey": "UVJHQYIOXKWHFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2", "smiles": "C1C=CCC=C1"}, {"compound_id": 3197248, "pref_name": "DISODIUM 3,3'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS(4-AMINONAPHTHALENE-1-SULPHONATE)", "inchikey": "NRXDNEXGDVFWIR-UHFFFAOYSA-L", "inchi": "InChI=1/C32H22Cl2N6O6S2.2Na/c33-23-13-17(9-11-25(23)37-39-27-15-29(47(41,42)43)19-5-1-3-7-21(19)31(27)35)18-10-12-26(24(34)14-18)38-40-28-16-30(48(44,45)46)20-6-2-4-8-22(20)32(28)36;;/h1-16H,35-36H2,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(N=NC=2C=CC(=CC2Cl)C3=CC=C(N=NC=4C=C(C=5C=CC=CC5C4N)S(=O)(=O)[O-])C(Cl)=C3)=C(N)C=6C=CC=CC61"}, {"compound_id": 3453780, "pref_name": "2-(ISOBUTYLSULFONYL)THIAZOL-4-YL METHANESULFONATE", "inchikey": "VMFPETLDGPXOHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO5S3/c1-6(2)5-17(12,13)8-9-7(4-15-8)14-16(3,10)11/h4,6H,5H2,1-3H3", "smiles": "CC(C)CS(=O)(=O)c1nc(OS(=O)(=O)C)cs1"}, {"compound_id": 3426718, "pref_name": "PHENOXYCARB", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)", "smiles": "CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3210736, "pref_name": "SODIUM 4-[(4-AMINO-2,5-XYLYL)AZO]-M-XYLENE-5-SULPHONATE", "inchikey": "YOCKGNZNWYDCPG-UHFFFAOYSA-M", "inchi": "InChI=1/C16H19N3O3S.Na/c1-9-5-12(4)16(15(6-9)23(20,21)22)19-18-14-8-10(2)13(17)7-11(14)3;/h5-8H,17H2,1-4H3,(H,20,21,22);/q;+1/p-1/rC16H18N3NaO3S/c1-9-5-12(4)16(15(6-9)24(21,22)23-20)19-18-14-8-10(2)13(17)7-11(14)3/h5-8H,17H2,1-4H3", "smiles": "Cc1cc(C)c(N=Nc2cc(C)c(N)cc2C)c(c1)S(=O)(=O)O[Na]"}, {"compound_id": 3448051, "pref_name": "1-S-(N,N-DIETHYLDITHIOCARBAMOYL)-DL-GLYCEROL", "inchikey": "MHFXKFAEAMZJDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO2S2/c1-3-9(4-2)8(12)13-6-7(11)5-10/h7,10-11H,3-6H2,1-2H3", "smiles": "CCN(CC)C(=S)SCC(O)CO"}, {"compound_id": 3444635, "pref_name": "9,9'-(1,3-PHENYLENE)BIS(10-(2-METHOXYPHENYL)-3,3,6,6-TETRAMETHYL-3,4,6,7-TETRAHYDROACRIDINE-1,8(2H,5H,9H,10H)-DIONE)", "inchikey": "TUQLVUQKGJBRJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H60N2O6/c1-51(2)23-35-47(39(57)27-51)45(48-36(24-52(3,4)28-40(48)58)55(35)33-18-11-13-20-43(33)61-9)31-16-15-17-32(22-31)46-49-37(25-53(5,6)29-41(49)59)56(34-19-12-14-21-44(34)62-10)38-26-54(7,8)30-42(60)50(38)46/h11-22,45-46H,23-30H2,1-10H3", "smiles": "COc1ccccc1N2C3=C(C(C4=C2CC(C)(C)CC4=O)c5cccc(c5)C6C7=C(CC(C)(C)CC7=O)N(C8=C6C(=O)CC(C)(C)C8)c9ccccc9OC)C(=O)CC(C)(C)C3"}, {"compound_id": 3226306, "pref_name": "DISODIUM 4-HYDROXY-3-[(2-METHOXYPHENYL)AZO]-5-[[(P-TOLYL)SULPHONYL]AMINO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "CHVCXJYKVWHEBR-UHFFFAOYSA-L", "inchi": "InChI=1/C24H21N3O10S3.2Na/c1-14-7-9-16(10-8-14)38(29,30)27-19-13-17(39(31,32)33)11-15-12-21(40(34,35)36)23(24(28)22(15)19)26-25-18-5-3-4-6-20(18)37-2;;/h3-13,27-28H,1-2H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3OC)C(O)=C2C(=C1)NS(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)[O-]"}, {"compound_id": 3229201, "pref_name": "ALPHA-HUMALENE", "inchikey": "FAMPSKZZVDUYOS-HRGUGZIWSA-N", "inchi": "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6-,13-7-,14-10-", "smiles": "C/C/1=CCC(C)(C)/C=C/C/C(=C/CC1)/C"}, {"compound_id": 3224405, "pref_name": "DILITHIUM 6-AMINO-2-[(HYDRAZINOCARBONYL)AMINO]-2,3-DIHYDRO-1,3-DIOXO-1H-BENZ[DE]ISOQUINOLINE-5,8-DISULPHONATE", "inchikey": "RPKCZJYDUKVMGF-UHFFFAOYSA-L", "inchi": "InChI=1/C13H11N5O9S2.2Li/c14-10-5-1-4(28(22,23)24)2-6-9(5)7(3-8(10)29(25,26)27)12(20)18(11(6)19)17-13(21)16-15;;/h1-3H,14-15H2,(H2,16,17,21)(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2", "smiles": "[Li+].[Li+].O=C(NN)NN1C(=O)C2=CC(=CC3=C(N)C(=CC(C1=O)=C23)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3225616, "pref_name": "DIPERODON", "inchikey": "YUGZHQHSNYIFLG-UHFFFAOYNA-N", "inchi": "InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/t20-/m0/s1", "smiles": "[Cl-].O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1.[H+]"}, {"compound_id": 3438191, "pref_name": "(Z)-ETHYL 2-HYDROXY-4-(1-(3-METHOXYBENZYL)-4-OXO-1,4-DIHYDROQUINOLIN-3-YL)-4-OXOBUT-2-ENOATE", "inchikey": "IOSKTESNONVGIW-MTJSOVHGSA-N", "inchi": "InChI=1S/C23H21NO6/c1-3-30-23(28)21(26)12-20(25)18-14-24(13-15-7-6-8-16(11-15)29-2)19-10-5-4-9-17(19)22(18)27/h4-12,14,26H,3,13H2,1-2H3/b21-12-", "smiles": "CCOC(=O)\\C(=C\\C(=O)C1=CN(Cc2cccc(OC)c2)c3ccccc3C1=O)\\O"}, {"compound_id": 3453949, "pref_name": "N-TERT-BUTYL-N'-(4-TERT-BUTYLBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "FIROFKZRSPJKLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N2O2/c1-16-13-17(2)15-19(14-16)22(28)26(24(6,7)8)25-21(27)18-9-11-20(12-10-18)23(3,4)5/h9-15H,1-8H3,(H,25,27)", "smiles": "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc(cc2)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3243380, "pref_name": "2,6-DIALLYLPHENOL", "inchikey": "RMXNSQWYMVTLEU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O/c1-3-6-10-8-5-9-11(7-4-2)12(10)13/h3-5,8-9,13H,1-2,6-7H2", "smiles": "OC=1C(=CC=CC1CC=C)CC=C"}, {"compound_id": 3223023, "pref_name": "2-NITRO-4-PROPOXYANILINE", "inchikey": "VUMCVANUWQZNGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O3/c1-2-5-14-7-3-4-8(10)9(6-7)11(12)13/h3-4,6H,2,5,10H2,1H3", "smiles": "CCCOc1cc(c(N)cc1)[N+](=O)[O-]"}, {"compound_id": 3459754, "pref_name": "N-(4-(2-AMINO-5-((2-NITROPHENYL)DIAZENYL)THIAZOL-4-YL)PHENYL)BENZAMIDE", "inchikey": "HZPZWWOMXYDREK-CYYJNZCTSA-N", "inchi": "InChI=1S/C22H16N6O3S/c23-22-25-19(21(32-22)27-26-17-8-4-5-9-18(17)28(30)31)14-10-12-16(13-11-14)24-20(29)15-6-2-1-3-7-15/h1-13H,(H2,23,25)(H,24,29)/b27-26+", "smiles": "Nc1nc(c2ccc(NC(=O)c3ccccc3)cc2)c(N=Nc4ccccc4[N+](=O)[O-])s1"}, {"compound_id": 3206007, "pref_name": "PROPANENITRILE, 3,3'-[(4-FORMYLPHENYL)IMINO]BIS-", "inchikey": "VWILPRABHZNINB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O/c14-7-1-9-16(10-2-8-15)13-5-3-12(11-17)4-6-13/h3-6,11H,1-2,9-10H2", "smiles": "O=Cc1ccc(cc1)N(CCC#N)CCC#N"}, {"compound_id": 3238487, "pref_name": "NSC697173", "inchikey": "JDQBDYRFPFBELI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N4O2S2/c19-11-15-13-9(17-11)7-5-3-1-2-4-6-8-10-14-16-12(20)18-10/h1-8H2,(H,15,19)(H,16,20)", "smiles": "C(CCCCC1=NNC(=S)O1)CCCC2=NNC(=S)O2"}, {"compound_id": 3201110, "pref_name": "(-)-ZILEUTON", "inchikey": "MWLSOWXNZPKENC-ZETCQYMHSA-N", "inchi": "InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)/t7-/m0/s1", "smiles": "C[C@@H](c1cc2ccccc2s1)N(C(=N)O)O"}, {"compound_id": 3207380, "pref_name": "4-CHLORO-3-METHYLANILINE", "inchikey": "HIHCTGNZNHSZPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3", "smiles": "Cc1c(Cl)ccc(N)c1"}, {"compound_id": 3209696, "pref_name": "(E)-DODEC-3-EN-1-OL", "inchikey": "BDGQTWOHKASHQU-MDZDMXLPSA-N", "inchi": "InChI=1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10,13H,2-8,11-12H2,1H3", "smiles": "CCCCCCCCC=CCCO"}, {"compound_id": 3258936, "pref_name": "3-PHENYL-1,2,4-OXADIAZOL-5(4H)-ONE", "inchikey": "LMBDRBXGTCUBIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c11-8-9-7(10-12-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11)", "smiles": "O=c1o[nH]c(n1)c1ccccc1"}, {"compound_id": 3232293, "pref_name": "12-OXO-N-PHENYL-12H-PHTHALOPERINESULPHONAMIDE", "inchikey": "BTXGRKKCSCHUPX-UHFFFAOYSA-N", "inchi": "InChI=1/C24H15N3O3S/c28-24-18-11-5-4-10-17(18)23-25-19-12-6-7-15-13-14-20(22(21(15)19)27(23)24)31(29,30)26-16-8-2-1-3-9-16/h1-14,26H", "smiles": "O=C1C=2C=CC=CC2C3=NC4=CC=CC=5C=CC(=C(C45)N13)S(=O)(=O)NC=6C=CC=CC6"}, {"compound_id": 3448240, "pref_name": "5-METHYL-2-(2,4,6-TRIMETHYLBENZOYL)-3(2H)-ISOXAZOLONE", "inchikey": "DXBQNZMGTOGXCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO3/c1-8-5-9(2)13(10(3)6-8)14(17)15-12(16)7-11(4)18-15/h5-7H,1-4H3", "smiles": "CC1=CC(=O)N(O1)C(=O)c2c(C)cc(C)cc2C"}, {"compound_id": 3427033, "pref_name": "3-METHYLCHOLANTHRENE", "inchikey": "PPQNQXQZIWHJRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3", "smiles": "Cc1ccc2cc3c(ccc4ccccc34)c5CCc1c25"}, {"compound_id": 3236851, "pref_name": "N-ETHYL-N-(2-HYDROXYETHYL)PERFLUOROOCTANESULFONAMIDE", "inchikey": "HUFHNYZNTFSKCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F17NO3S/c1-2-30(3-4-31)34(32,33)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h31H,2-4H2,1H3", "smiles": "C(N([S](C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CC)CO"}, {"compound_id": 3448573, "pref_name": "6-METHYL-2-OXO-2H-PYRAN-4-YL 3-(4-CHLOROPHENYL)ACRYLATE", "inchikey": "KZEGTUROZPLWFR-QPJJXVBHSA-N", "inchi": "InChI=1S/C15H11ClO4/c1-10-8-13(9-15(18)19-10)20-14(17)7-4-11-2-5-12(16)6-3-11/h2-9H,1H3/b7-4+", "smiles": "CC1=CC(=CC(=O)O1)OC(=O)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 3214362, "pref_name": "C.I. SOLVENT RED 49", "inchikey": "DZNJMLVCIZGWSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3", "smiles": "CCN(CC)c1cc2c(cc1)C1(OC(=O)c3c1cccc3)c1ccc(cc1O2)N(CC)CC"}, {"compound_id": 3236178, "pref_name": "FURFURYL METHACRYLATE", "inchikey": "DWXAVNJYFLGAEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-7(2)9(10)12-6-8-4-3-5-11-8/h3-5H,1,6H2,2H3", "smiles": "CC(=C)C(=O)OCc1ccco1"}, {"compound_id": 3217937, "pref_name": "2,4,8-TRIMETHYLNON-7-EN-3-OL", "inchikey": "QVHCKTZIQCDTFT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-9(2)7-6-8-11(5)12(13)10(3)4/h7,10-13H,6,8H2,1-5H3", "smiles": "OC(C(C)C)C(C)CCC=C(C)C"}, {"compound_id": 3251617, "pref_name": "P-CYMENE", "inchikey": "HFPZCAJZSCWRBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3", "smiles": "CC(C)c1ccc(C)cc1"}, {"compound_id": 3247188, "pref_name": "2,5-DIMETHYLPHENOL", "inchikey": 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"(S)-3-[4-(2-CHLOR-5-IOD-BENZYL)-PHENOXY]-TETRAHYDRO-FURAN", "inchikey": "YLUHNGIWRCCQMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClIO2/c18-17-6-3-14(19)10-13(17)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2", "smiles": "Clc1ccc(I)cc1Cc1ccc(OC2CCOC2)cc1"}, {"compound_id": 3198501, "pref_name": "1-[(2-ETHYLHEXYL)AMINO]-4-HYDROXYANTHRAQUINONE", "inchikey": "MXZJNSQLKYADNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H25NO3/c1-3-5-8-14(4-2)13-23-17-11-12-18(24)20-19(17)21(25)15-9-6-7-10-16(15)22(20)26/h6-7,9-12,14,23-24H,3-5,8,13H2,1-2H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(O)C13)NCC(CC)CCCC"}, {"compound_id": 3219972, "pref_name": "BENZOIC ACID, 2-(4-METHYLBENZOYL)-", "inchikey": "ICQOWIXIHDDXDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)", "smiles": "Cc1ccc(cc1)C(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 2320494, "pref_name": "1,1'-METHYLENEBIS(4-((HYDROXYIMINO)METHYL)-PYRIDINIUM)", "inchikey": "CMMIGIRGSXYBDN-UHFFFAOYSA-P", "inchi": "InChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2", "smiles": "O/N=C/c1cc[n+](C[n+]2ccc(/C=N/O)cc2)cc1"}, {"compound_id": 3209813, "pref_name": "BETA-(DIMETHYLAMINO)PROPIOPHENONE", "inchikey": "QMNXJNURJISYMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3", "smiles": "CN(C)CCC(=O)c1ccccc1"}, {"compound_id": 3445456, "pref_name": "N-(4-ACETYL-5-(2-CHLORO-7-METHYLQUINOLIN-3-YL)-4,5-DIHYDRO-1,3,4-THIADIAZOL-2-YL)-ACETAMIDE", "inchikey": "HVMNZFLPJJLELS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN4O2S/c1-8-4-5-11-7-12(14(17)19-13(11)6-8)15-21(10(3)23)20-16(24-15)18-9(2)22/h4-7,15H,1-3H3,(H,18,20,22)", "smiles": "CC(=O)NC1=NN(C(S1)c2cc3ccc(C)cc3nc2Cl)C(=O)C"}, {"compound_id": 3253463, "pref_name": "1-[[4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-1-NAPHTHYL]AMINO]-3-METHOXYPROPAN-2-OL", "inchikey": "KZGZAYLQUXXZBE-UHFFFAOYSA-N", "inchi": 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"InChI=1/C31H38O2/c1-4-6-7-8-9-10-25-11-15-27(16-12-25)28-17-19-29(20-18-28)31(32)33-30-21-13-26(14-22-30)23-24(3)5-2/h11-22,24H,4-10,23H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)CC(C)CC)C=2C=CC(=CC2)C3=CC=C(C=C3)CCCCCCC"}, {"compound_id": 3261217, "pref_name": "ETHYLENE GLYCOL DIGLYCIDYL ETHER", "inchikey": "AOBIOSPNXBMOAT-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H14O4/c1(9-3-7-5-11-7)2-10-4-8-6-12-8/h7-8H,1-6H2/t7-,8-/m0/s1", "smiles": "C(COCC1CO1)OCC1CO1"}, {"compound_id": 2124152, "pref_name": "HALOPERIDOL LACTATE", "inchikey": "BVUSNQJCSYDJJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClFNO2.C3H6O3/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16;1-2(4)3(5)6/h3-10,26H,1-2,11-15H2;2,4H,1H3,(H,5,6)", "smiles": "CC(O)C(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1"}, {"compound_id": 3258082, "pref_name": "CHOLESTERYL NONANOATE", "inchikey": "WCLNGBQPTVENHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3", "smiles": "CCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C"}, {"compound_id": 3241337, "pref_name": "2-HYDROXY-N-[2-(4-HYDROXYPHENYL)ETHYL]-PROPIONAMIDE", "inchikey": "UCBDNGDXEQXYDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c1-8(13)11(15)12-7-6-9-2-4-10(14)5-3-9/h2-5,8,13-14H,6-7H2,1H3,(H,12,15)", "smiles": "CC(C(=O)NCCC1=CC=C(C=C1)O)O"}, {"compound_id": 3209131, "pref_name": "HEXACHLOROCYCLOPENTADIENE", "inchikey": "VUNCWTMEJYMOOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8", "smiles": "ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl"}, {"compound_id": 3202908, "pref_name": "ETHYL 2-BROMOBENZOATE", "inchikey": "BIHHBTVQFPVSTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1ccccc1Br"}, {"compound_id": 3433442, "pref_name": "(5Z)-3-BENZYL-5-(3-FLUOROBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "SXRAJIRGJCKQJB-BOPFTXTBSA-N", "inchi": "InChI=1S/C18H13FO2/c19-16-8-4-7-14(10-16)11-17-12-15(18(20)21-17)9-13-5-2-1-3-6-13/h1-8,10-12H,9H2/b17-11-", "smiles": "Fc1cccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)c1"}, {"compound_id": 3448085, "pref_name": "1-TERT-BUTYL-4-(4-NITROPHENOXY)BENZENE", "inchikey": "ZWOYWHYRFBLDEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO3/c1-16(2,3)12-4-8-14(9-5-12)20-15-10-6-13(7-11-15)17(18)19/h4-11H,1-3H3", "smiles": "CC(C)(C)c1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3257911, "pref_name": "BUTANAMIDE, N-(5-CHLORO-2-METHOXYPHENYL)-2-[2-(2-METHOXY-4-NITROPHENYL)DIAZENYL]-3-OXO-", "inchikey": "AYOFXUHULUCJBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClN4O6/c1-10(24)17(18(25)20-14-8-11(19)4-7-15(14)28-2)22-21-13-6-5-12(23(26)27)9-16(13)29-3/h4-9,17H,1-3H3,(H,20,25)", "smiles": "COc1ccc(Cl)cc1NC(=O)C(N=Nc1ccc(cc1OC)[N+]([O-])=O)C(C)=O"}, {"compound_id": 2320931, "pref_name": "SCH-900271", "inchikey": "ARJKMWXLIHZLQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)", "smiles": "CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1"}, {"compound_id": 3250274, "pref_name": "METHYL (Z)-2-AMINO-A-(METHOXYIMINO)THIAZOL-4-ACETATE", "inchikey": "MJAIDGPTIFCPGD-YHYXMXQVSA-N", "inchi": "InChI=1/C7H9N3O3S/c1-12-6(11)5(10-13-2)4-3-14-7(8)9-4/h3H,1-2H3,(H2,8,9)", "smiles": "O=C(OC)C(=NOC)C=1N=C(SC1)N"}, {"compound_id": 3200589, "pref_name": "1-(3,5-DICHLORO-4-HYDROXYPHENYL)ETHAN-1-ONE", "inchikey": "FXSIZYWHUQEXPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3", "smiles": "CC(=O)c1cc(Cl)c(O)c(Cl)c1"}, {"compound_id": 3444790, "pref_name": "N-FORMYL-T(3)-ISOPROPYL-R(2),C(6)-DI-2'-FURANYLPIPERIDIN-4-ONE", "inchikey": "PJTLOMXVWMSBJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO4/c1-11(2)16-13(20)9-12(14-5-3-7-21-14)18(10-19)17(16)15-6-4-8-22-15/h3-8,10-12,16-17H,9H2,1-2H3", "smiles": "CC(C)C1C(N(C=O)C(CC1=O)c2occc2)c3occc3"}, {"compound_id": 3451296, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(4-IODOPHENYL)ACETAMIDE", "inchikey": "WIIJKXDVWJUUNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40IN7O/c1-20-13-21(2)17-38(16-20)30-35-29(36-31(37-30)39-18-22(3)14-23(4)19-39)24-5-9-26(10-6-24)33-15-28(40)34-27-11-7-25(32)8-12-27/h5-12,20-23,33H,13-19H2,1-4H3,(H,34,40)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4ccc(I)cc4)cc3)N5CC(C)CC(C)C5"}, {"compound_id": 3429162, "pref_name": "2-[2-(4-CYCLOHEXYL-PHENYLIMINO)-4-OXO-THIAZOLIDIN-5-YL]-N-(4-TRIFLUOROMETHOXY-PHENYL)-ACETAMIDE ", "inchikey": "PNPNALAFJBTBHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24F3N3O3S/c25-24(26,27)33-19-12-10-17(11-13-19)28-21(31)14-20-22(32)30-23(34-20)29-18-8-6-16(7-9-18)15-4-2-1-3-5-15/h6-13,15,20H,1-5,14H2,(H,28,31)(H,29,30,32)", "smiles": "FC(F)(F)Oc1ccc(NC(=O)CC2S\\C(=N\\c3ccc(cc3)C4CCCCC4)\\NC2=O)cc1"}, {"compound_id": 3460593, "pref_name": "(S)-METHYL 2-(1,3-DIHYDROISOINDOL-2-YL)-3-(1H-INDOL-3-YL)PROPANOATE", "inchikey": "COZVLRNOJOPHTK-IBGZPJMESA-N", "inchi": "InChI=1S/C20H20N2O2/c1-24-20(23)19(22-12-14-6-2-3-7-15(14)13-22)10-16-11-21-18-9-5-4-8-17(16)18/h2-9,11,19,21H,10,12-13H2,1H3/t19-/m0/s1", "smiles": "COC(=O)[C@H](Cc1c[nH]c2ccccc12)N3Cc4ccccc4C3"}, {"compound_id": 3261644, "pref_name": "N-(2-NITRO-4-PROPOXYPHENYL)ACETAMIDE", "inchikey": "SCCDPJHRMIEZGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O4/c1-3-6-17-9-4-5-10(12-8(2)14)11(7-9)13(15)16/h4-5,7H,3,6H2,1-2H3,(H,12,14)", "smiles": "CCCOc1ccc(NC(=O)C)c(c1)[N+](=O)[O-]"}, {"compound_id": 3215930, "pref_name": "DESETHYL PIRIMIPHOS-METHYL", "inchikey": "FMJYNECHJIZSCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N3O3PS/c1-5-10-9-11-7(2)6-8(12-9)15-16(17,13-3)14-4/h6H,5H2,1-4H3,(H,10,11,12)", "smiles": "CCNc1nc(C)cc(OP(=S)(OC)OC)n1"}, {"compound_id": 3442107, "pref_name": "(E)-METHYL 2-(2-(((Z)-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)(ISOPROPYLTHIO)METHYLENEAMINOOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "CGZCLCKAYWYQJU-HMIFOZJVSA-N", "inchi": "InChI=1S/C24H23F6NO4S/c1-14(2)36-21(16-9-17(23(25,26)27)11-18(10-16)24(28,29)30)31-35-12-15-7-5-6-8-19(15)20(13-33-3)22(32)34-4/h5-11,13-14H,12H2,1-4H3/b20-13+,31-21-", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/SC(C)C)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3203826, "pref_name": "4-(2-METHYLBUTYL)PHENYL (S)-4-OCTYLOXY)BENZOATE", "inchikey": "XSEXHHROOVDZBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36O3/c1-4-6-7-8-9-10-19-28-24-17-13-23(14-18-24)26(27)29-25-15-11-22(12-16-25)20-21(3)5-2/h11-18,21H,4-10,19-20H2,1-3H3", "smiles": "CCCCCCCCOc1ccc(cc1)C(=O)Oc2ccc(CC(C)CC)cc2"}, {"compound_id": 3437929, "pref_name": "N-(TERT-BUTYLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "WDXSAZDAJYIOHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2OS/c1-5(10)8-6(11)9-7(2,3)4/h1-4H3,(H2,8,9,10,11)", "smiles": "CC(=O)NC(=S)NC(C)(C)C"}, {"compound_id": 3426853, "pref_name": "(1R)-1-(3-CHLOROPHENYL)-2-(1-(7-METHOXY-1H-INDOL-3-YL)PROPAN-2-YLAMINO)ETHANOL ", "inchikey": "YJSBONOKYYPFLW-UWBLVGDVSA-N", "inchi": "InChI=1S/C20H23ClN2O2/c1-13(22-12-18(24)14-5-3-6-16(21)10-14)9-15-11-23-20-17(15)7-4-8-19(20)25-2/h3-8,10-11,13,18,22-24H,9,12H2,1-2H3/t13?,18-/m0/s1", "smiles": "COc1cccc2c(CC(C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12"}, {"compound_id": 3200320, "pref_name": "BENZYL ALCOHOL, P-CHLORO-ALPHA,ALPHA-DICYCLOPROPYL-", "inchikey": "OVIMMGOKMSTAHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClO/c14-12-7-5-11(6-8-12)13(15,9-1-2-9)10-3-4-10/h5-10,15H,1-4H2", "smiles": "OC(C1CC1)(C1CC1)c1ccc(Cl)cc1"}, {"compound_id": 3440590, "pref_name": "(R)-1-(3-CHLOROPHENYL)PROPAN-1-OL", "inchikey": "APYGJPRINQKIQF-SECBINFHSA-N", "inchi": "InChI=1S/C9H11ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9,11H,2H2,1H3/t9-/m1/s1", "smiles": "CC[C@@H](O)c1cccc(Cl)c1"}, {"compound_id": 3458553, "pref_name": "5-ETHYL-1-(4-METHYLBENZYLOXY)-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "QIADFZXBCRFCCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O2S2/c1-3-17-18(23)21-20(25)22(19(17)26-16-7-5-4-6-8-16)24-13-15-11-9-14(2)10-12-15/h4-12H,3,13H2,1-2H3,(H,21,23,25)", "smiles": "CCC1=C(Sc2ccccc2)N(OCc3ccc(C)cc3)C(=S)NC1=O"}, {"compound_id": 3439532, "pref_name": "2-(3-(2-(DICYCLOHEXYLAMINO)ETHYLTHIO)-1H-1,2,4-TRIAZOL-5-YL)PHENOL", "inchikey": "UHCDDWYAOWSTOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N4OS/c27-20-14-8-7-13-19(20)21-23-22(25-24-21)28-16-15-26(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h7-8,13-14,17-18,27H,1-6,9-12,15-16H2,(H,23,24,25)", "smiles": "Oc1ccccc1c2nc(SCCN(C3CCCCC3)C4CCCCC4)n[nH]2"}, {"compound_id": 3226769, "pref_name": "ETHYL 2-CYANO-3-METHYLVALERATE", "inchikey": "INPSAVANRKDAJY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15NO2/c1-4-7(3)8(6-10)9(11)12-5-2/h7-8H,4-5H2,1-3H3", "smiles": "N#CC(C(=O)OCC)C(C)CC"}, {"compound_id": 3449966, "pref_name": "5-(4'-CHLOROPHENYL)-3-PHENYLISOXAZOLE", "inchikey": "KRYRJGHZBHLLGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClNO/c16-13-8-6-12(7-9-13)15-10-14(17-18-15)11-4-2-1-3-5-11/h1-10H", "smiles": "Clc1ccc(cc1)c2onc(c2)c3ccccc3"}, {"compound_id": 3446844, "pref_name": "1,10ALPHA-CYCLOPROPYL-4,13-DIMETHYL-19ALPHA-HYDROXY-9-EPI-ENT-7,15-ISOPIMARADIENE", "inchikey": "UCEUIXXYXCUUSN-FZWBFHRNSA-N", "inchi": "InChI=1S/C20H30O/c1-4-18(2)9-8-16-14(11-18)5-6-17-19(3,13-21)10-7-15-12-20(15,16)17/h4-5,15-17,21H,1,6-13H2,2-3H3/t15-,16+,17-,18-,19+,20+/m1/s1", "smiles": "C[C@]1(CC[C@H]2C(=CC[C@@H]3[C@](C)(CO)CC[C@@H]4C[C@]234)C1)C=C"}, {"compound_id": 3214409, "pref_name": "4-[(2-CHLORO-6-METHYLPHENYL)AZO]-3-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "TVWUCWHOXKMEBG-UHFFFAOYSA-N", "inchi": "InChI=1/C18H13ClN2O3/c1-10-5-4-8-14(19)15(10)20-21-16-12-7-3-2-6-11(12)9-13(17(16)22)18(23)24/h2-9,22H,1H3,(H,23,24)", "smiles": "O=C(O)C1=CC=2C=CC=CC2C(N=NC=3C(Cl)=CC=CC3C)=C1O"}, {"compound_id": 3449622, "pref_name": "(S)-N2-SEC-BUTYL-6-CHLORO-N4-((R)-1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "UKNXXHROQZMWCH-WDEREUQCSA-N", "inchi": "InChI=1S/C15H20ClN5/c1-4-10(2)17-14-19-13(16)20-15(21-14)18-11(3)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,17,18,19,20,21)/t10-,11+/m0/s1", "smiles": "CC[C@H](C)Nc1nc(Cl)nc(N[C@H](C)c2ccccc2)n1"}, {"compound_id": 3122968, "pref_name": "BATOPROTAFIB", "inchikey": "UCJZOKGUEJUNIO-IINYFYTJSA-N", "inchi": "InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1", "smiles": "C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N"}, {"compound_id": 3258275, "pref_name": "HEXANEDIOIC ACID, BIS(PHENYLMETHYL) ESTER", "inchikey": "AEUORZZHALJMBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22O4/c21-19(23-15-17-9-3-1-4-10-17)13-7-8-14-20(22)24-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2", "smiles": "O=C(CCCCC(=O)OCc1ccccc1)OCc1ccccc1"}, {"compound_id": 3205981, "pref_name": "SUCCINONITRILE", "inchikey": "IAHFWCOBPZCAEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2", "smiles": "N#CCCC#N"}, {"compound_id": 3232879, "pref_name": "2-FLUORO-6-NITROTOLUENE", "inchikey": "GXPIVRKDWZKIKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3", "smiles": "O=[N+]([O-])C=1C=CC=C(F)C1C"}, {"compound_id": 3194058, "pref_name": "DIBUTYL PHTHALATE", "inchikey": "DOIRQSBPFJWKBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3", "smiles": "CCCCOC(=O)c1ccccc1C(=O)OCCCC"}, {"compound_id": 2322336, "pref_name": "D-FLUOROMETHYLTYROSINE F-18", "inchikey": "GEBHVOHKNWLITQ-DEVVULMSSA-N", "inchi": "InChI=1S/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1/i11-1", "smiles": "N[C@H](Cc1ccc(OC[18F])cc1)C(=O)O"}, {"compound_id": 3196407, "pref_name": "HIRUNDIGENIN", "inchikey": "CJESTWPBFVQPRY-IDSXWBSESA-N", "smiles": "C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@@]45[C@@]3(O[C@H]6[C@@H]4[C@](OC6)(OC5)C)O)O"}, {"compound_id": 3249877, "pref_name": "LOMETRALINE", "inchikey": "MTWNWMGGMZUIMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO/c1-15(2)11-6-4-5-9-12(16-3)8-7-10(14)13(9)11/h7-8,11H,4-6H2,1-3H3", "smiles": "[Cl-].COc1ccc(Cl)c2C(CCCc12)[NH+](C)C"}, {"compound_id": 3229501, "pref_name": "METAZACHLOR BH 479-11", "inchikey": "GFGYMDAFJMPNCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O2S/c1-12-6-4-7-13(2)15(12)18(14(19)10-21(3)20)11-17-9-5-8-16-17/h4-9H,10-11H2,1-3H3", "smiles": "Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(C)=O"}, {"compound_id": 3198337, "pref_name": "M100907", "inchikey": "HXTGXYRHXAGCFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3", "smiles": "COc1cccc(C(O)C2CCN(CC2)CCc3ccc(F)cc3)c1OC"}, {"compound_id": 3206520, "pref_name": "2-BENZOYL-1,2,3,6,7,11B-HEXAHYDRO-4H-PYRAZINO[2,1-A]ISOQUINOLIN-4-ONE", "inchikey": "XEYCCEDRIDKXEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h1-9,17H,10-13H2", "smiles": "O=C(N1CC2N(CCc3ccccc23)C(=O)C1)c1ccccc1"}, {"compound_id": 3261950, "pref_name": "2-[4-[[4-[[4-[(4-AMINO-O-TOLYL)AZO]BENZOYL]AMINO]-3-SULPHOPHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENE-1,4-DISULPHONIC ACID", "inchikey": "KIPPADFGCVAUBI-UHFFFAOYSA-N", "inchi": "InChI=1/C30H26N8O11S3/c1-16-13-19(31)5-10-23(16)35-33-20-6-3-18(4-7-20)29(39)32-24-11-8-21(14-27(24)52(47,48)49)34-36-28-17(2)37-38(30(28)40)25-15-22(50(41,42)43)9-12-26(25)51(44,45)46/h3-15,28H,31H2,1-2H3,(H,32,39)(H,41,42,43)(H,44,45,46)(H,47,48,49)", "smiles": "Nc5ccc(N=Nc1ccc(cc1)C(=O)Nc2ccc(cc2S(O)(=O)=O)N=NC4C(C)=N/N(c3cc(ccc3S(O)(=O)=O)S(O)(=O)=O)C4=O)c(C)c5"}, {"compound_id": 3224996, "pref_name": "N-[4-(2,4-DICHLOROPHENOXY)PHENYL]HYDROXYLAMINE O-ACETYL", "inchikey": "NFMBWIPSPREWBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO3/c1-9(18)20-17-11-3-5-12(6-4-11)19-14-7-2-10(15)8-13(14)16/h2-8,17H,1H3", "smiles": "CC(=O)ONc1ccc(cc1)Oc1ccc(cc1Cl)Cl"}, {"compound_id": 3232198, "pref_name": "4-CHLORO-A-METHYLBENZYLAMINE", "inchikey": "PINPOEWMCLFRRB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3", "smiles": "ClC1=CC=C(C=C1)C(N)C"}, {"compound_id": 3248519, "pref_name": "7-[[2-[(AMINOCARBONYL)AMINO]-4-[(2-BROMO-1-OXOALLYL)AMINO]PHENYL]AZO]NAPHTHALENE-1,3-DISULPHONIC ACID", "inchikey": "KWSPROJMTOWXAO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16BrN5O8S2/c1-10(21)19(27)23-12-4-5-16(17(8-12)24-20(22)28)26-25-13-3-2-11-6-14(35(29,30)31)9-18(15(11)7-13)36(32,33)34/h2-9H,1H2,(H,23,27)(H3,22,24,28)(H,29,30,31)(H,32,33,34)", "smiles": "O=C(N)NC1=CC(=CC=C1N=NC2=CC=C3C=C(C=C(C3=C2)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C(Br)=C"}, {"compound_id": 3438022, "pref_name": "2-(3-NITROBENZYLTHIO)-6-OXO-4-M-TOLYL-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "BYOZVLSMUOBSHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4O3S/c1-12-4-2-6-14(8-12)17-16(10-20)18(24)22-19(21-17)27-11-13-5-3-7-15(9-13)23(25)26/h2-9H,11H2,1H3,(H,21,22,24)", "smiles": "Cc1cccc(c1)C2=C(C#N)C(=O)NC(=N2)SCc3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3427802, "pref_name": "RAC-4-(BENZO[D][1,3]DIOXOL-5-YL)-N3-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYL)-N5,2,6-TRIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE ", "inchikey": "GJSIQLZDGMIVKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H42N4O4/c1-25-32(35(42)38-3)34(27-15-16-30-31(23-27)45-24-44-30)33(26(2)40-25)36(43)39-19-10-20-41-21-17-37(18-22-41,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-16,23,34,40H,10,17-22,24H2,1-3H3,(H,38,42)(H,39,43)", "smiles": "CNC(=O)C1=C(C)NC(=C(C1c2ccc3OCOc3c2)C(=O)NCCCN4CCC(CC4)(c5ccccc5)c6ccccc6)C"}, {"compound_id": 3261145, "pref_name": "1-METHYLPYRROLE", "inchikey": "OXHNLMTVIGZXSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3", "smiles": "CN1C=CC=C1"}, {"compound_id": 3261945, "pref_name": "BENZENESULFONIC ACID, 3-CHLORO-4-ETHYL-5-NITRO-", "inchikey": "IFEQFEKBQAAGLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO5S/c1-2-6-7(9)3-5(16(13,14)15)4-8(6)10(11)12/h3-4H,2H2,1H3,(H,13,14,15)", "smiles": "CCc1c(Cl)cc(cc1[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3239405, "pref_name": "PROPANEDINITRILE, [[4-[[2-(BENZOYLOXY)ETHYL]ETHYLAMINO]-2-METHYLPHENYL]METHYLENE]-", "inchikey": "WKTUAHDEZZJAIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O2/c1-3-25(11-12-27-22(26)19-7-5-4-6-8-19)21-10-9-20(17(2)13-21)14-18(15-23)16-24/h4-10,13-14H,3,11-12H2,1-2H3", "smiles": "CCN(CCOC(=O)c1ccccc1)c1cc(C)c(C=C(C#N)C#N)cc1"}, {"compound_id": 3441828, "pref_name": "5-(1-ALLYL-1H-INDOL-3-YL)-4-CHLOROOXAZOLE", "inchikey": "IHOYYVAJBALESJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2O/c1-2-7-17-8-11(13-14(15)16-9-18-13)10-5-3-4-6-12(10)17/h2-6,8-9H,1,7H2", "smiles": "Clc1ncoc1c2cn(CC=C)c3ccccc23"}, {"compound_id": 3123104, "pref_name": "LY-2880070", "inchikey": "LAEFIEWPUJMANC-CYBMUJFWSA-N", "inchi": "InChI=1S/C19H23N7O2/c1-12-5-6-14(19(22-12)27-2)15-8-16(26-25-15)23-17-10-21-11-18(24-17)28-13-4-3-7-20-9-13/h5-6,8,10-11,13,20H,3-4,7,9H2,1-2H3,(H2,23,24,25,26)/t13-/m1/s1", "smiles": "COc1nc(C)ccc1-c1cc(Nc2cncc(O[C@@H]3CCCNC3)n2)n[nH]1"}, {"compound_id": 3448249, "pref_name": "5-METHYL-2-(TRANS-2-THIOPHENACRYLOYL)-3(2H)-ISOXAZOLONE", "inchikey": "GANCBZDMUOGAMD-SNAWJCMRSA-N", "inchi": "InChI=1S/C11H9NO3S/c1-8-7-11(14)12(15-8)10(13)5-4-9-3-2-6-16-9/h2-7H,1H3/b5-4+", "smiles": "CC1=CC(=O)N(O1)C(=O)\\C=C\\c2cccs2"}, {"compound_id": 3451370, "pref_name": "(E)-2-(4-BROMOPHENYL)-8-(4-METHOXYBENZYLIDENE)-3-(4-METHOXYPHENYL)-2,3,3A,4,5,6,7,8-CYCLOHEPTA[C]PYRAZOLES", "inchikey": "JHMHLKPHNWONGP-ZBJSNUHESA-N", "inchi": "InChI=1S/C29H29BrN2O2/c1-33-25-15-7-20(8-16-25)19-22-5-3-4-6-27-28(22)31-32(24-13-11-23(30)12-14-24)29(27)21-9-17-26(34-2)18-10-21/h7-19,27,29H,3-6H2,1-2H3/b22-19+", "smiles": "COc1ccc(\\C=C\\2/CCCCC3C(N(N=C23)c4ccc(Br)cc4)c5ccc(OC)cc5)cc1"}, {"compound_id": 3251020, "pref_name": "(1S-TRANS)-5-HYDROXY-A,A,4-TRIMETHYLCYCLOHEX-3-ENE-1-METHANOL", "inchikey": "OMDMTHRBGUBUCO-DTWKUNHWSA-N", "inchi": "InChI=1/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3", "smiles": "CC1=CC[C@@H](C[C@H]1O)C(C)(C)O"}, {"compound_id": 3236190, "pref_name": "1-(1,4-DIMETHYLCYCLOHEX-3-EN-1-YL)ETHAN-1-ONE", "inchikey": "BIUSXTISNNLMOR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3", "smiles": "O=C(C)C1(C)CC=C(C)CC1"}, {"compound_id": 3441760, "pref_name": "AMINO(2-CHLOROPHENYL)METHYLPHOSPHONIC ACID", "inchikey": "HPVJMDWKOFMDCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9ClNO3P/c8-6-4-2-1-3-5(6)7(9)13(10,11)12/h1-4,7H,9H2,(H2,10,11,12)", "smiles": "NC(c1ccccc1Cl)P(=O)(O)O"}, {"compound_id": 3242179, "pref_name": "[D-ASP3,D-MEO-GLU6]MC-RR", "inchikey": "DHJZAIAJHLMMPF-ZFXYJWGJSA-N", "inchi": "InChI=1S/C49H75N13O12/c1-27(24-28(2)38(73-7)25-32-14-10-9-11-15-32)18-19-33-29(3)41(65)60-36(47(72)74-8)20-21-40(64)62(6)31(5)43(67)56-30(4)42(66)59-35(17-13-23-55-49(52)53)45(69)61-37(46(70)71)26-39(63)57-34(44(68)58-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,28-30,33-38H,5,12-13,16-17,20-23,25-26H2,1-4,6-8H3,(H,56,67)(H,57,63)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H4,50,51,54)(H4,52,53,55)/b19-18+,27-24+/t28-,29-,30+,33-,34-,35-,36+,37+,38-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@H](C)C1=O)=O)=C)CC[C@H](C(OC)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3201877, "pref_name": "ACETALDEHYDE, [4-(1,1-DIMETHYLETHYL)PHENOXY]-", "inchikey": "MNRZECIRFMLTEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)c1ccc(OCC=O)cc1"}, {"compound_id": 3227144, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-3-[[4-[(2-AMINO-4-HYDROXYPHENYL)AZO]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)-, DISODIUM SALT", "inchikey": "NNCWRSDTNARKSA-UHFFFAOYSA-L", "inchi": "InChI=1/C28H22N8O8S2.2Na/c29-20-14-19(37)10-11-21(20)34-31-17-6-8-18(9-7-17)33-35-26-22(45(39,40)41)12-15-13-23(46(42,43)44)27(28(38)24(15)25(26)30)36-32-16-4-2-1-3-5-16;;/h1-14,37-38H,29-30H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(N=NC4=CC=C(O)C=C4N)C=C3)C(N)=C2C(O)=C1N=NC=5C=CC=CC5)S(=O)(=O)[O-]"}, {"compound_id": 3443340, "pref_name": "1-[6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(3-HYDROXYPHENYL)THIOUREA", "inchikey": "MGVZMFFCADFRJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN4O4S/c23-17-10-15-19(14-5-2-6-24-18(14)17)27(7-8-28)11-16(20(15)30)21(31)26-22(32)25-12-3-1-4-13(29)9-12/h1-6,9-11,28-29H,7-8H2,(H2,25,26,31,32)", "smiles": "OCCN1C=C(C(=O)NC(=S)Nc2cccc(O)c2)C(=O)c3cc(Cl)c4ncccc4c13"}, {"compound_id": 3249438, "pref_name": "1-CYCLOPENTYL-N-METHYLPROPAN-2-AMINE", "inchikey": "HFXKQSZZZPGLKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3", "smiles": "CNC(C)CC1CCCC1"}, {"compound_id": 3253385, "pref_name": "AZADIRACHTIN", "inchikey": "FTNJWQUOZFUQQJ-NDAWSKJSSA-N", "inchi": 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"inchi": "InChI=1S/C11H14N2/c1-8(6-12)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13H,6,12H2,1H3", "smiles": "[H+].[Cl-].CC(CN)c1c[nH]c2ccccc12"}, {"compound_id": 3237570, "pref_name": "TUNGSTEN HEXACHLORIDE", "inchikey": "KPGXUAIFQMJJFB-UHFFFAOYSA-H", "inchi": "InChI=1S/6ClH.W/h6*1H;/q;;;;;;+6/p-6", "smiles": "Cl[W](Cl)(Cl)(Cl)(Cl)Cl"}, {"compound_id": 3211926, "pref_name": "BENZOIC ACID, 3,5-DIHYDROXY-, METHYL ESTER", "inchikey": "RNVFYQUEEMZKLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3", "smiles": "COC(=O)c1cc(O)cc(O)c1"}, {"compound_id": 3429065, "pref_name": "(Z)-1,3-DIFLUORO-5-(4-METHOXYSTYRYL)BENZENE ", "inchikey": "JXXRRHGSTQRHIL-IHWYPQMZSA-N", "inchi": "InChI=1S/C15H12F2O/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10H,1H3/b3-2-", "smiles": "COc1ccc(\\C=C/c2cc(F)cc(F)c2)cc1"}, {"compound_id": 3456680, "pref_name": "3-(2-ETHYLPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "CGWQRRJTKPHJBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3OS/c1-2-8-5-3-4-6-9(8)16-7-10(15)11(12,13)14/h3-6H,2,7H2,1H3", "smiles": "CCc1ccccc1SCC(=O)C(F)(F)F"}, {"compound_id": 2319818, "pref_name": "XL-281", "inchikey": "MMNNTJYFHUDSKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClN4O4/c1-13-7-9-15(25)12-20(13)29-21(30)16-5-3-4-6-17(16)24(29,32)14-8-10-18-19(11-14)27-22(26-18)28-23(31)33-2/h3-12,32H,1-2H3,(H2,26,27,28,31)", "smiles": "COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)ccc3C)ccc2[nH]1"}, {"compound_id": 3449791, "pref_name": "1-(4-ETHOXYBUTOXY)-4-ISOBUTYLBENZENE", "inchikey": "QHWQWBYJHQZNNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-4-17-11-5-6-12-18-16-9-7-15(8-10-16)13-14(2)3/h7-10,14H,4-6,11-13H2,1-3H3", "smiles": "CCOCCCCOc1ccc(CC(C)C)cc1"}, {"compound_id": 3431342, "pref_name": "2-AMINO-1-(1H-IMIDAZOL-4-YL)PENTAN-3-ONE DIHYDROCHLORIDE", "inchikey": "BJFUUUMFGINSPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3O.2ClH/c1-2-8(12)7(9)3-6-4-10-5-11-6;;/h4-5,7H,2-3,9H2,1H3,(H,10,11);2*1H", "smiles": "Cl.Cl.CCC(=O)C(N)Cc1c[nH]cn1"}, {"compound_id": 3250682, "pref_name": "ETACEPRIDE", "inchikey": "SOQLNFHOYKNPDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O3/c1-4-19-9-5-6-14(19)11-18-17(21)15-10-13(12(2)20)7-8-16(15)22-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,21)", "smiles": "CCN1CCCC1CNC(=O)c2cc(ccc2OC)C(C)=O"}, {"compound_id": 3219928, "pref_name": "N-ACETYL-O-TOLUIDINE", "inchikey": "BPEXTIMJLDWDTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)", "smiles": "CC(=O)NC1=C(C)C=CC=C1"}, {"compound_id": 2319334, "pref_name": "VALATEGRAST", "inchikey": "VZVNFRFMDNFPOM-VWLOTQADSA-N", "inchi": "InChI=1S/C30H32Cl3N3O4/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37)/t25-/m0/s1", "smiles": "CCN(CC)CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl"}, {"compound_id": 3218624, "pref_name": "2-AMINO-6-BROMOPHENOL", "inchikey": "LOBRHADLNRMHOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6BrNO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,8H2", "smiles": "Nc1cccc(Br)c1O"}, {"compound_id": 2321566, "pref_name": "ADENINE", "inchikey": "GFFGJBXGBJISGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)", "smiles": "Nc1[nH]cnc2ncnc1-2"}, {"compound_id": 3260162, "pref_name": "METHANONE, (4-AMINOPHENYL)PHENYL-", "inchikey": "RBKHNGHPZZZJCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2", "smiles": "Nc1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 2318805, "pref_name": "AURICLOSENE", "inchikey": "QYNRGGHZWCUZLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9Cl2NO3S/c1-4(2,7(5)6)3-11(8,9)10/h3H2,1-2H3,(H,8,9,10)", "smiles": "CC(C)(CS(=O)(=O)O)N(Cl)Cl"}, {"compound_id": 3448334, "pref_name": "8-(2,6-DIETHYL-4-METHYLPHENYL)-9-OXO-2,4,5,9-TETRAHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPIN-7-YL HEPTANE-1-SULFONATE", "inchikey": "NYGLGAYWQIAAAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H38N2O5S/c1-5-8-9-10-11-16-33(29,30)32-25-23(24(28)26-12-14-31-15-13-27(25)26)22-20(6-2)17-19(4)18-21(22)7-3/h17-18H,5-16H2,1-4H3", "smiles": "CCCCCCCS(=O)(=O)OC1=C(C(=O)N2CCOCCN12)c3c(CC)cc(C)cc3CC"}, {"compound_id": 3450562, "pref_name": "ISOBUTYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLPENTANOATE", "inchikey": "RJZHHYUPEKYXKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H30N4O5S/c1-7-20(8-2)17(23)21-11-18-16(19-21)27(24,25)14(9-12(3)4)15(22)26-10-13(5)6/h11-14H,7-10H2,1-6H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(CC(C)C)C(=O)OCC(C)C"}, {"compound_id": 3196529, "pref_name": "INOSINE TRIPHOSPHATE", "inchikey": "HAEJPQIATWHALX-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1", "smiles": "C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O"}, {"compound_id": 3233541, "pref_name": "METHYL 2-SULPHODECANOATE", "inchikey": "QURGWARQWBLYFU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O5S/c1-3-4-5-6-7-8-9-10(11(12)16-2)17(13,14)15/h10H,3-9H2,1-2H3,(H,13,14,15)", "smiles": "O=C(OC)C(CCCCCCCC)S(=O)(=O)O"}, {"compound_id": 3449292, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-DODECYL-2-FLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "IUVBPPUPLXXIMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H34F3NO/c1-2-3-4-5-6-7-8-9-10-11-13-20-16-17-21(24(30)18-20)25-19-32-27(31-25)26-22(28)14-12-15-23(26)29/h12,14-18,25H,2-11,13,19H2,1H3", "smiles": "CCCCCCCCCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(F)c1"}, {"compound_id": 3248000, "pref_name": "TETRAHYDRO[3,3'-BIFURAN]-2,2',5,5'-TETRAONE", "inchikey": "OLQWMCSSZKNOLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6O6/c9-5-1-3(7(11)13-5)4-2-6(10)14-8(4)12/h3-4H,1-2H2", "smiles": "O=C1OC(=O)C(C1)C2C(=O)OC(=O)C2"}, {"compound_id": 3231248, "pref_name": "MOVELTIPRIL", "inchikey": "QIJLJZOGPPQCOG-RMTCENKZSA-N", "inchi": "InChI=1S/C19H30N2O5S/c1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14/h12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25)/t12-,13?,15+/m0/s1", "smiles": "C[C@@H](CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N2CCC[C@@H]2C(O)=O"}, {"compound_id": 3232561, "pref_name": "CARABERSAT", "inchikey": "RCLXAPJEFHPYEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)", "smiles": "CC(=O)C1=CC2=C(C=C1)OC(C(C2NC(=O)C3=CC=C(C=C3)F)O)(C)C"}, {"compound_id": 3198652, "pref_name": "P-VINYLBENZOIC ACID", "inchikey": "IRQWEODKXLDORP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)", "smiles": "OC(=O)c1ccc(C=C)cc1"}, {"compound_id": 3460805, "pref_name": "1-(((4-(4-AMINOPHENYL)THIAZOL-2(5H)-YLIDENE)HYDRAZONO)-2-PHENYLETHYL)-4-CARBOXY-2-PHENYLQUINOLINIUMIODIDE", "inchikey": "KOTZPHCDNKVFOK-OCFHSOKSSA-N", "inchi": "InChI=1S/C33H25N5O2S.HI/c34-25-17-15-23(16-18-25)29-21-41-33(35-29)37-36-28(22-9-3-1-4-10-22)20-38-30-14-8-7-13-26(30)27(32(39)40)19-31(38)24-11-5-2-6-12-24;/h1-19H,20-21H2,(H2-,34,35,37,39,40);1H/b36-28-;", "smiles": "[I-].Nc1ccc(cc1)C2=N\\C(=N\\N=C(\\C[n+]3c(cc(C(=O)O)c4ccccc34)c5ccccc5)/c6ccccc6)\\SC2"}, {"compound_id": 3427584, "pref_name": "2-ISOPROPOXY-3-(4-(2-(5-(3-(TRIFLUOROMETHYL)PHENYL)-1,2,4-OXADIAZOL-3-YL)ETHOXY)PHENYL)PROPANOIC ACID ", "inchikey": "CKRAIKBZLALRCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23F3N2O5/c1-14(2)32-19(22(29)30)12-15-6-8-18(9-7-15)31-11-10-20-27-21(33-28-20)16-4-3-5-17(13-16)23(24,25)26/h3-9,13-14,19H,10-12H2,1-2H3,(H,29,30)", "smiles": "CC(C)OC(Cc1ccc(OCCc2noc(n2)c3cccc(c3)C(F)(F)F)cc1)C(=O)O"}, {"compound_id": 3227482, "pref_name": "NEALBARBITAL", "inchikey": "YHKPTICJRUESOY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N2O3/c1-5-6-12(7-11(2,3)4)8(15)13-10(17)14-9(12)16/h5H,1,6-7H2,2-4H3,(H2,13,14,15,16,17)", "smiles": "O=C1NC(=O)C(C(=O)N1)(CC=C)CC(C)(C)C"}, {"compound_id": 2319556, "pref_name": "LIME", "inchikey": "ODINCKMPIJJUCX-UHFFFAOYSA-N", "inchi": "InChI=1S/Ca.O", "smiles": "O=[Ca]"}, {"compound_id": 3224963, "pref_name": "1,2,3-TRICHLORODIBENZOFURAN", "inchikey": "LADSWAAWPMGHBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-7-5-9-10(12(15)11(7)14)6-3-1-2-4-8(6)16-9/h1-5H", "smiles": "ClC1=C(Cl)C(Cl)=C2C(OC3=CC=CC=C23)=C1"}, {"compound_id": 3249112, "pref_name": "DISODIUM 7-HYDROXY-8-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "JUNJEICOYHRSJS-UHFFFAOYSA-L", "inchi": "InChI=1/C22H16N4O7S2.2Na/c27-21-12-2-14-1-9-19(35(31,32)33)13-20(14)22(21)26-25-16-5-3-15(4-6-16)23-24-17-7-10-18(11-8-17)34(28,29)30;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=C(O)C=CC4=CC=C(C=C43)S(=O)(=O)[O-])C=C2)C=C1"}, {"compound_id": 3213987, "pref_name": "THYMIDINE", "inchikey": "IQFYYKKMVGJFEH-XLPZGREQSA-N", "inchi": "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1", "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O"}, {"compound_id": 2125433, "pref_name": "TESTOSTERONE UNDECANOATE", "inchikey": "UDSFVOAUHKGBEK-CNQKSJKFSA-N", "inchi": "InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1", "smiles": "CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3231130, "pref_name": "(\u00b1)-[4-[(4-CHLOROPHENYL)CYANOMETHYL]PHENYL]AMMONIUM CHLORIDE", "inchikey": "LAHMKDKBYBEURU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2/c15-12-5-1-10(2-6-12)14(9-16)11-3-7-13(17)8-4-11/h1-8,14H,17H2", "smiles": "[H+].[Cl-].Nc1ccc(cc1)C(C#N)c2ccc(Cl)cc2;[Cl-].[NH3+]c1ccc(cc1)C(C#N)c2ccc(Cl)cc2"}, {"compound_id": 3452524, "pref_name": "4-(4-(1H-BENZO[D]IMIDAZOL-1-YL)PHENYL)-6-(4-CHLOROPHENYL)PYRIMIDIN-2-AMINE", "inchikey": "FPEIYJDLEDZNPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16ClN5/c24-17-9-5-15(6-10-17)20-13-21(28-23(25)27-20)16-7-11-18(12-8-16)29-14-26-19-3-1-2-4-22(19)29/h1-14H,(H2,25,27,28)", "smiles": "Nc1nc(cc(n1)c2ccc(cc2)n3cnc4ccccc34)c5ccc(Cl)cc5"}, {"compound_id": 3209104, "pref_name": "5<U+03BE>,17A-PREGN-2-EN-20-YN-17-YL ACETATE", "inchikey": "SQRBBVVZRKZEPF-UHFFFAOYSA-N", "inchi": "InChI=1/C23H32O2/c1-5-23(25-16(2)24)15-12-20-18-10-9-17-8-6-7-13-21(17,3)19(18)11-14-22(20,23)4/h1,6-7,17-20H,8-15H2,2-4H3", "smiles": "O=C(OC1(C#C)CCC2C3CCC4CC=CCC4(C)C3CCC21C)C"}, {"compound_id": 3426813, "pref_name": "2-DIPROPYLAMINOMETHYL-1-[3-OXO-3-(6-OXO-5,6-DIHYDRO-BENZO[E]PYRIDO[3,2-B][1,4]DIAZEPIN-11-YL)-PROPYL]-PIPERIDINIUM ", "inchikey": "MZDYABXXPZNUCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)", "smiles": "CCCN(CCC)CC1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4cccnc24"}, {"compound_id": 3218819, "pref_name": "BENZYL ALCOHOL, M-IODO-", "inchikey": "QGCCNWSXJHGUNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2", "smiles": "OCc1cc(I)ccc1"}, {"compound_id": 3193539, "pref_name": "BENZENE, 1-ETHYL-4-NITRO-", "inchikey": "RESTWAHJFMZUIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3", "smiles": "CCc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3440078, "pref_name": "[4-(4-CHLOROPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE", "inchikey": "PZXHWRJDSIYAQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2OS/c1-11-15(17(22)13-5-3-2-4-6-13)16(21-18(23)20-11)12-7-9-14(19)10-8-12/h2-10,16H,1H3,(H2,20,21,23)", "smiles": "CC1=C(C(NC(=S)N1)c2ccc(Cl)cc2)C(=O)c3ccccc3"}, {"compound_id": 3249741, "pref_name": "2,2'-BENZIDINEDISULFONIC ACID", "inchikey": "MBJAPGAZEWPEFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)", "smiles": "Nc1ccc(-c2ccc(N)cc2S(O)(=O)=O)c(c1)S(O)(=O)=O"}, {"compound_id": 2127049, "pref_name": "IPRAGLIFLOZIN", "inchikey": "AHFWIQIYAXSLBA-RQXATKFSSA-N", "inchi": "InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1", "smiles": "OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3212353, "pref_name": "(2-HYDROXYETHYL)METHYLBIS[2-[(1-OXOOCTADECYL)OXY]ETHYL]AMMONIUM METHYL SULPHATE", "inchikey": "FPKBRMRMNGYJLA-UHFFFAOYSA-M", "inchi": "InChI=1/C43H86NO5.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h45H,4-41H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=C(OCC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC.O=S(=O)([O-])OC"}, {"compound_id": 3434812, "pref_name": "1-(((3'-(2'-CHLOROBENZOYL)-1'-(4'-(TRIFLUOROMETHOXY)PHENYL)UREA)-1'-YL)THIO)-3-(2,6-DIFLUOROBENZOYL)-1-(4-(TRIFLUOROMETHOXY)PHENYL)UREA", "inchikey": "XKHSZCPYZXYHRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H17ClF8N4O6S/c31-21-5-2-1-4-20(21)25(44)40-27(46)42(16-8-12-18(13-9-16)48-29(34,35)36)50-43(17-10-14-19(15-11-17)49-30(37,38)39)28(47)41-26(45)24-22(32)6-3-7-23(24)33/h1-15H,(H,40,44,46)(H,41,45,47)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(SN(C(=O)NC(=O)c2ccccc2Cl)c3ccc(OC(F)(F)F)cc3)c4ccc(OC(F)(F)F)cc4"}, {"compound_id": 2319209, "pref_name": "LCL-161", "inchikey": "UFPFGVNKHCLJJO-SSKFGXFMSA-N", "inchi": "InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1"}, {"compound_id": 3194344, "pref_name": "2-METHOXYBUTAN-1-OL", "inchikey": "IPUDBCXGMBSQGH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O2/c1-3-5(4-6)7-2/h5-6H,3-4H2,1-2H3", "smiles": "OCC(OC)CC"}, {"compound_id": 3238889, "pref_name": "(7-HYDROXY-4-OXO-3,4,5,6,7,7A-HEXAHYDRO-4LAMBDA~5~-PYRROLIZIN-1-YL)METHYL 2-HYDROXY-2-(1-METHOXYETHYL)-3-METHYLBUTANOATE (HELIOTRINE N-OXIDE)", "inchikey": "QSTHEUSPIBEICI-ORJSOOTCSA-N", "inchi": "InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14-,16?,17?/m0/s1", "smiles": "C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC"}, {"compound_id": 3446149, "pref_name": "3-[(5-MERCAPTO-4-ETHYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]-2(1H)-QUINOXALINONE", "inchikey": "OHMIKPDTJGLYGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N5OS/c1-2-18-11(16-17-13(18)20)7-10-12(19)15-9-6-4-3-5-8(9)14-10/h3-6H,2,7H2,1H3,(H,15,19)(H,17,20)", "smiles": "CCn1c(S)nnc1CC2=Nc3ccccc3NC2=O"}, {"compound_id": 3258111, "pref_name": "BENZENEETHANOL, 2-CHLORO-.ALPHA.,.ALPHA.-DIMETHYL-", "inchikey": "VPCZPZMZROSBOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClO/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6,12H,7H2,1-2H3", "smiles": "CC(C)(O)Cc1c(Cl)cccc1"}, {"compound_id": 3211396, "pref_name": "2-METHYLCYCLOPENTANE-1,3-DIONE", "inchikey": "HXZILEQYFQYQCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3", "smiles": "CC1C(=O)CCC1=O"}, {"compound_id": 3450029, "pref_name": "N-(ETHYL 4-METHYLTHIOPHEN-2-YL-3-CARBOXYLATE)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "ICQYZJAVWMMZLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO4S2/c1-3-20-15(19)12-8(2)7-22-14(12)16-13(21)10-5-4-9(17)6-11(10)18/h4-7,17-18H,3H2,1-2H3,(H,16,21)", "smiles": "CCOC(=O)c1c(C)csc1NC(=S)c2ccc(O)cc2O"}, {"compound_id": 3450516, "pref_name": "7-(4-CHLOROPHENYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOLE-3-CARBALDEHYDE", "inchikey": "SJJOUCYSIFBEMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNO3/c14-9-3-1-8(2-4-9)13-12-10(5-6-17-13)11(7-16)18-15-12/h1-4,7,13H,5-6H2", "smiles": "Clc1ccc(cc1)C2OCCc3c(onc23)C=O"}, {"compound_id": 3240786, "pref_name": "COMPOUND 7 (4-CHLORO-4'-(I-HYDROXY-I-METHYLETHYL)BENZOPHENONE)", "inchikey": "FRUTYWFNYPPCLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClO3/c1-16(2,19)20-14-9-5-12(6-10-14)15(18)11-3-7-13(17)8-4-11/h3-10,19H,1-2H3", "smiles": "CC(C)(O)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3227297, "pref_name": "2,5-XYLYLOXYACETIC ACID", "inchikey": "RSJMMLSDGNQOEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7-3-4-8(2)9(5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)", "smiles": "Cc1cc(OCC(=O)O)c(C)cc1"}, {"compound_id": 3223437, "pref_name": "GS 13007", "inchikey": "IJJYBBGONNNPOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N2O5PS2/c1-11-5-7-8(6(9)16-5)4-15-14(10,12-2)13-3/h4H2,1-3H3", "smiles": "COC1=NN(CS[P](=O)(OC)OC)C(=O)S1"}, {"compound_id": 3222235, "pref_name": "2-DECENYL ACETATE", "inchikey": "LUMRROIRFJRWNX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h9-10H,3-8,11H2,1-2H3", "smiles": "O=C(OCC=CCCCCCCC)C"}, {"compound_id": 3244948, "pref_name": "ETHYL TRIDECANOATE", "inchikey": "QJYYMNOTJXIOBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3", "smiles": "CCCCCCCCCCCCC(=O)OCC"}, {"compound_id": 3214475, "pref_name": "3-ETHOXYCYCLOHEX-2-ENE-1-ONE", "inchikey": "JWCFJPLIRVYENQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3", "smiles": "CCOC1=CC(=O)CCC1"}, {"compound_id": 3244780, "pref_name": "(Z)-5-CHLOROPENT-2-ENE", "inchikey": "QTRJVMJEBVLXOK-IHWYPQMZSA-N", "inchi": "InChI=1/C5H9Cl/c1-2-3-4-5-6/h2-3H,4-5H2,1H3", "smiles": "CC=C/CCCl"}, {"compound_id": 3232959, "pref_name": "HEXYLDECYL OLEATE", "inchikey": "CKGLIVPMTMQFHL-HNENSFHCSA-N", "inchi": "InChI=1S/C34H66O2/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-25-28-31-34(35)36-32-33(29-26-12-9-6-3)30-27-24-14-11-8-5-2/h18-19,33H,4-17,20-32H2,1-3H3/b19-18-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC"}, {"compound_id": 3236296, "pref_name": "2-(AZIRIDIN-1-YL)ETHYL ACRYLATE", "inchikey": "MUEGIVAMQURJQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO2/c1-2-7(9)10-6-5-8-3-4-8/h2H,1,3-6H2", "smiles": "C=CC(=O)OCCN1CC1"}, {"compound_id": 3210581, "pref_name": "HEPT-2-YNE", "inchikey": "AMSFEMSYKQQCHL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3", "smiles": "C(#CCCCC)C"}, {"compound_id": 3228251, "pref_name": "2,5-CYCLOHEXADIEN-1-ONE, 2,6-DICHLORO-4-(CHLOROIMINO)-", "inchikey": "YHUMTHWQGWPJOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl3NO/c7-4-1-3(10-9)2-5(8)6(4)11/h1-2H", "smiles": "ClN=C1C=C(Cl)C(=O)C(=C1)Cl"}, {"compound_id": 3200920, "pref_name": "METHYL 3-[(PHENYLMETHYL)AMINO]ISOBUTYRATE", "inchikey": "AMFQVMBTZNGVDU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO2/c1-10(12(14)15-2)8-13-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3", "smiles": "O=C(OC)C(C)CNCC=1C=CC=CC1"}, {"compound_id": 3431240, "pref_name": "N-(4-(3-PHENYL-1H-INDOL-2-YL)PHENYLSULFONYL)ACETAMIDE", "inchikey": "QJXSTPCPFJGXDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O3S/c1-15(25)24-28(26,27)18-13-11-17(12-14-18)22-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)23-22/h2-14,23H,1H3,(H,24,25)", "smiles": "CC(=O)NS(=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2c4ccccc4"}, {"compound_id": 3209992, "pref_name": "1,3-DIMETHYL-3-BUTENYL SALICYLATE", "inchikey": "VBOJHXQVOIZGQO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O3/c1-9(2)8-10(3)16-13(15)11-6-4-5-7-12(11)14/h4-7,10,14H,1,8H2,2-3H3", "smiles": "O=C(OC(C)CC(=C)C)C=1C=CC=CC1O"}, {"compound_id": 3429903, "pref_name": "2-(2-(BIPHENYL-4-YLMETHOXY)-5-BROMOBENZYLIDENE)HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "UASZKZLSQSTYJO-DHRITJCHSA-N", "inchi": "InChI=1S/C21H19BrN4O/c22-19-10-11-20(18(12-19)13-25-26-21(23)24)27-14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-13H,14H2,(H4,23,24,26)/b25-13+", "smiles": "NC(=N)N\\N=C\\c1cc(Br)ccc1OCc2ccc(cc2)c3ccccc3"}, {"compound_id": 3195194, "pref_name": "1-METHYL-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID", "inchikey": "YHDZDIPQCVCIJS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9NO3/c1-7-3-4(6(9)10)2-5(7)8/h4H,2-3H2,1H3,(H,9,10)", "smiles": "O=C(O)C1CC(=O)N(C)C1"}, {"compound_id": 2324545, "pref_name": "NT-219", "inchikey": "XDDQKKXXQHUUHJ-DUXPYHPUSA-N", "inchi": "InChI=1S/C16H14BrNO5S/c17-14-9(1-3-10(19)16(14)23)2-4-13(24)18-7-8-5-11(20)15(22)12(21)6-8/h1-6,19-23H,7H2,(H,18,24)/b4-2+", "smiles": "Oc1cc(CNC(=S)/C=C/c2ccc(O)c(O)c2Br)cc(O)c1O"}, {"compound_id": 3432505, "pref_name": "DIETHYL 4-(4-CHLOROPHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE ", "inchikey": "TXVRICWGWBIUAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-7-9-14(20)10-8-13/h7-10,17,21H,5-6H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(Cl)cc2)C(=O)OCC)C"}, {"compound_id": 3235927, "pref_name": "DIACETONEGLUCOSE", "inchikey": "KEJGAYKWRDILTF-DEMCRKGTSA-N", "smiles": "CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)O)C"}, {"compound_id": 2321435, "pref_name": "ETILEVODOPA", "inchikey": "NULMGOSOSZBEQL-QMMMGPOBSA-N", "inchi": "InChI=1S/C11H15NO4/c1-2-16-11(15)8(12)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,13-14H,2,5,12H2,1H3/t8-/m0/s1", "smiles": "CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1"}, {"compound_id": 3253009, "pref_name": "4-HYDROXY-7-[[[[5-HYDROXY-6-[(2-METHOXY-4-SULPHOPHENYL)AZO]-7-SULPHO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-[(6-SULPHO-2-NAPHTHYL)AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "JIXKWIFUWFYHEF-UHFFFAOYSA-N", "inchi": "InChI=1/C38H28N6O16S4/c1-60-31-18-27(62(51,52)53)8-11-30(31)42-44-35-33(64(57,58)59)17-22-14-24(6-10-29(22)37(35)46)40-38(47)39-23-5-9-28-21(13-23)16-32(63(54,55)56)34(36(28)45)43-41-25-4-2-20-15-26(61(48,49)50)7-3-19(20)12-25/h2-18,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)", "smiles": "O=C(NC=1C=CC2=C(O)C(N=NC=3C=CC4=CC(=CC=C4C3)S(=O)(=O)O)=C(C=C2C1)S(=O)(=O)O)NC=5C=CC6=C(O)C(N=NC7=CC=C(C=C7OC)S(=O)(=O)O)=C(C=C6C5)S(=O)(=O)O"}, {"compound_id": 3242132, "pref_name": "2-AMINO-5-METHYLBENZENESULFONIC ACID", "inchikey": "LTPSRQRIPCVMKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)", "smiles": "Cc1ccc(N)c(c1)S(O)(=O)=O"}, {"compound_id": 3250267, "pref_name": "BENZENE, 1-CHLORO-4-METHYL-2-NITRO-", "inchikey": "NWESJZZPAJGHRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3", "smiles": "Cc1ccc(Cl)c(c1)[N+]([O-])=O"}, {"compound_id": 3244567, "pref_name": "CYANOGEN CHLORIDE", "inchikey": "QPJDMGCKMHUXFD-UHFFFAOYSA-N", "inchi": "InChI=1S/CClN/c2-1-3", "smiles": "ClC#N"}, {"compound_id": 3438013, "pref_name": "2-(2-BROMOBENZYLTHIO)-4-(2,4-DIFLUOROPHENYL)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "VDCOXGVULQTOKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10BrF2N3OS/c19-14-4-2-1-3-10(14)9-26-18-23-16(13(8-22)17(25)24-18)12-6-5-11(20)7-15(12)21/h1-7H,9H2,(H,23,24,25)", "smiles": "Fc1ccc(C2=C(C#N)C(=O)NC(=N2)SCc3ccccc3Br)c(F)c1"}, {"compound_id": 3215627, "pref_name": "XYLYLCARB", "inchikey": "WCJYTPVNMWIZCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)", "smiles": "CNC(=O)Oc1cc(C)c(C)cc1"}, {"compound_id": 3199112, "pref_name": "DECYL 5-OXO-L-PROLINATE", "inchikey": "YWXABWYIMLHFSQ-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-9-12-19-15(18)13-10-11-14(17)16-13/h13H,2-12H2,1H3,(H,16,17)/t13-/m0/s1", "smiles": "CCCCCCCCCCOC(=O)C1CCC(=O)N1"}, {"compound_id": 3220418, "pref_name": "NICOTINAMIDE-BETA-RIBOSIDE", "inchikey": "JLEBZPBDRKPWTD-UHFFFAOYSA-O", "inchi": "InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1", "smiles": "NC(=O)c1ccc[n+](c1)C2OC(CO)C(O)C2O"}, {"compound_id": 3235712, "pref_name": "4-METHOXYBENZAMIDE", "inchikey": "GUCPYIYFQVTFSI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)", "smiles": "O=C(N)C1=CC=C(OC)C=C1"}, {"compound_id": 2124549, "pref_name": "MALATHION", "inchikey": "JXSJBGJIGXNWCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3", "smiles": "CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC"}, {"compound_id": 3430167, "pref_name": "N-(4-ETHYLPHENYL)-2-(3-METHYL-2-(3-NITROPHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "TUSQDPKEEUWPGG-XDOYNYLZSA-N", "inchi": "InChI=1S/C20H20N4O3S/c1-3-14-7-9-15(10-8-14)21-19(25)12-18-13-28-20(23(18)2)22-16-5-4-6-17(11-16)24(26)27/h4-11,13H,3,12H2,1-2H3,(H,21,25)/b22-20-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3cccc(c3)[N+](=O)[O-])\\N2C)cc1"}, {"compound_id": 3206435, "pref_name": "2-(ETHYLAMINO)-P-CRESOL", "inchikey": "XXAGRMCFQRKKEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-3-10-8-6-7(2)4-5-9(8)11/h4-6,10-11H,3H2,1-2H3", "smiles": "CCNc1c(O)ccc(C)c1"}, {"compound_id": 3434900, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[2-METHOXY-5-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "RIVLWCLGKPKPRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F3IN2O5S/c1-20(2,11-33(4,30)31)27-19(29)17-13(6-5-7-14(17)25)18(28)26-15-10-12(21(22,23)24)8-9-16(15)32-3/h5-10H,11H2,1-4H3,(H,26,28)(H,27,29)", "smiles": "COc1ccc(cc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CS(=O)(=O)C)C(F)(F)F"}, {"compound_id": 3198160, "pref_name": "4-(METHYLSULFANYL)-6-(PYRIDIN-4-YL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "WGDAEWQPJSGFPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N5S/c1-15-9-13-7(12-8(10)14-9)6-2-4-11-5-3-6/h2-5H,1H3,(H2,10,12,13,14)", "smiles": "CSC1=NC(=NC(=N1)N)C2=CC=NC=C2"}, {"compound_id": 2319739, "pref_name": "LY-3200882", "inchikey": "PNPFMWIDAKQFPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N5O3/c1-24(2,30)21-13-17(5-9-25-21)27-22-14-19(6-10-26-22)32-20-15-29(18-3-4-18)28-23(20)16-7-11-31-12-8-16/h5-6,9-10,13-16,18,30H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27)", "smiles": "CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1"}, {"compound_id": 3200645, "pref_name": "METHYL 1-[1-[[[2-(HEXADECYLOXY)-5-[(METHYLAMINO)SULPHONYL]PHENYL]AMINO]CARBONYL]-3,3-DIMETHYL-2-OXOBUTYL]-1H-IMIDAZOLE-5-CARBOXYLATE", "inchikey": "GIFUEPRVNOQDJA-UHFFFAOYSA-N", "inchi": "InChI=1/C35H56N4O7S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-46-30-22-21-27(47(43,44)36-5)24-28(30)38-33(41)31(32(40)35(2,3)4)39-26-37-25-29(39)34(42)45-6/h21-22,24-26,31,36H,7-20,23H2,1-6H3,(H,38,41)", "smiles": "O=C(OC)C1=CN=CN1C(C(=O)NC2=CC(=CC=C2OCCCCCCCCCCCCCCCC)S(=O)(=O)NC)C(=O)C(C)(C)C"}, {"compound_id": 3227536, "pref_name": "DIETHYLVINYLPYRIDINE", "inchikey": "WCDOQVSLTYEIPH-JXMROGBWSA-N", "inchi": "InChI=1/C11H15N/c1-3-7-10(4-2)11-8-5-6-9-12-11/h5-9H,3-4H2,1-2H3", "smiles": "N=1C=CC=CC1C(=CCC)CC"}, {"compound_id": 3195003, "pref_name": "1,3-BIS(METHOXYMETHYL)IMIDAZOLIDIN-2-ONE", "inchikey": "CNZVQCYTFMIBMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O3/c1-11-5-8-3-4-9(6-12-2)7(8)10/h3-6H2,1-2H3", "smiles": "COCN1CCN(COC)C1=O"}, {"compound_id": 3431413, "pref_name": "ECDYSONE", "inchikey": "UPEZCKBFRMILAV-JMZLNJERSA-N", "inchi": "InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1", "smiles": "C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3439596, "pref_name": "2-ISOBUTYL-7-PHENYL-5-(TRIFLUOROMETHYL)-1,8-NAPHTHYRIDIN-4-AMINE", "inchikey": "LKKVXMDEJPFZRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F3N3/c1-11(2)8-13-9-15(23)17-14(19(20,21)22)10-16(25-18(17)24-13)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3,(H2,23,24,25)", "smiles": "CC(C)Cc1cc(N)c2c(cc(nc2n1)c3ccccc3)C(F)(F)F"}, {"compound_id": 3216234, "pref_name": "THIOXANTHINE", "inchikey": "PQJUJGAVDBINPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2", "smiles": "C1c2ccccc2Sc3ccccc13"}, {"compound_id": 3231595, "pref_name": "[2-(4-METHOXY-3-PHENETHYLOXY-PHENYL)-ETHYL]-PROPYL-AMINE", "inchikey": "AEQMNSOSQSZZIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO2/c1-3-13-21-14-11-18-9-10-19(22-2)20(16-18)23-15-12-17-7-5-4-6-8-17/h4-10,16,21H,3,11-15H2,1-2H3", "smiles": "CCCNCCc1ccc(c(c1)OCCc1ccccc1)OC"}, {"compound_id": 3196364, "pref_name": "1,1,2,4-TETRACHLOROBUTA-1,3-DIENE", "inchikey": "ZDJLREHQIYLCNP-UHFFFAOYSA-N", "inchi": "InChI=1/C4H2Cl4/c5-2-1-3(6)4(7)8/h1-2H", "smiles": "ClC=CC(Cl)=C(Cl)Cl"}, {"compound_id": 3450645, "pref_name": "PENITREM D", "inchikey": "XOASTWITKYDKAJ-NDYNHIGJSA-N", "inchi": "InChI=1S/C37H45NO4/c1-17(2)31-25(39)16-22-26(41-31)11-12-35(6)36(7)21(10-13-37(22,35)40)32-30-29-24(38-33(30)36)9-8-19-14-18(3)20-15-23(28(20)27(19)29)34(4,5)42-32/h8-9,16,20-21,23,25-26,28,31-32,38-40H,1,3,10-15H2,2,4-7H3/t20-,21+,23-,25-,26+,28+,31-,32+,35-,36-,37-/m1/s1", "smiles": "CC(=C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@@H]6C[C@H]7[C@@H]6c8c(CC7=C)ccc9[nH]c(c5c89)[C@]34C)C2=C[C@H]1O"}, {"compound_id": 3193951, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 5-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(2-SULFOPHENYL)AZO]-", "inchikey": "NURBNRFNNUIGIY-UHFFFAOYSA-N", "inchi": "InChI=1/C19H14ClN7O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H3,21,22,23,24,25)", "smiles": "O=S(=O)(O)C1=CC=2C=C(C(N=NC=3C=CC=CC3S(=O)(=O)O)=C(O)C2C(=C1)NC=4N=C(Cl)N=C(N4)N)S(=O)(=O)O"}, {"compound_id": 3429278, "pref_name": "(Z)-4,6-DIHYDROXY-2-(4-METHOXYBENZYLIDENE)BENZOFURAN-3(2H)-ONE ", "inchikey": "CZWUSPVCFPHZMM-NSIKDUERSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)6-14-16(19)15-12(18)7-10(17)8-13(15)21-14/h2-8,17-18H,1H3/b14-6-", "smiles": "COc1ccc(\\C=C\\2/Oc3cc(O)cc(O)c3C2=O)cc1"}, {"compound_id": 3229317, "pref_name": "4-[2,6-BIS(4-CHLOROPHENYL)-4-PYRIDYL]-N,N-DIMETHYLANILINE", "inchikey": "YDPVTJYRGIAUIY-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20Cl2N2/c1-29(2)23-13-7-17(8-14-23)20-15-24(18-3-9-21(26)10-4-18)28-25(16-20)19-5-11-22(27)12-6-19/h3-16H,1-2H3", "smiles": "ClC=1C=CC(=CC1)C=2N=C(C=C(C2)C=3C=CC(=CC3)N(C)C)C=4C=CC(Cl)=CC4"}, {"compound_id": 3440593, "pref_name": "(S)-2-(8-METHOXY-3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YLAMINO)ETHYL 2-ACETAMIDO-3-PHENYLPROPANOATE", "inchikey": "JRGLYJJSDCBWNJ-IBGZPJMESA-N", "inchi": "InChI=1S/C25H26N2O6/c1-15-22(24(30)21-18(23(15)29)10-7-11-20(21)32-3)26-12-13-33-25(31)19(27-16(2)28)14-17-8-5-4-6-9-17/h4-11,19,26H,12-14H2,1-3H3,(H,27,28)/t19-/m0/s1", "smiles": "COc1cccc2C(=O)C(=C(NCCOC(=O)[C@H](Cc3ccccc3)NC(=O)C)C(=O)c12)C"}, {"compound_id": 3220797, "pref_name": "HOMOHARRINGTONINE", "inchikey": "HYFHYPWGAURHIV-JFIAXGOJSA-N", "inchi": "InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1", "smiles": "CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2c3cc4c(cc3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O"}, {"compound_id": 3220581, "pref_name": "3-((1-(PHENYLMETHYL)-4-PIPERIDYL)AMINO)PROPIONONITRILE", "inchikey": "VVCSAMZZQCPYFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3/c16-9-4-10-17-15-7-11-18(12-8-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,17H,4,7-8,10-13H2", "smiles": "N#CCCNC1CCN(Cc2ccccc2)CC1"}, {"compound_id": 3430453, "pref_name": "DEMETHYLENCECALIN", "inchikey": "SVUVYHFYZBCYRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3", "smiles": "CC(=O)c1cc2C=CC(C)(C)Oc2cc1O"}, {"compound_id": 3211927, "pref_name": "PYRROLIDINE-2-ETHANOL", "inchikey": "JZXVADSBLRIAIB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO/c8-5-3-6-2-1-4-7-6/h6-8H,1-5H2", "smiles": "OCCC1NCCC1"}, {"compound_id": 3200193, "pref_name": "TRISODIUM 5-[[2,4-DIHYDROXY-5-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AZO]-8-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]NAPHTHALENESULPHONATE", "inchikey": "VEDGYUBAJVJFKL-UHFFFAOYSA-K", "inchi": "InChI=1/C40H28N10O15S3.3Na/c51-35-21-36(52)34(20-33(35)47-44-25-10-6-23(7-11-25)42-31-15-13-27(50(55)56)19-39(31)68(63,64)65)48-45-29-16-17-32(40-28(29)2-1-3-37(40)66(57,58)59)46-43-24-8-4-22(5-9-24)41-30-14-12-26(49(53)54)18-38(30)67(60,61)62;;;/h1-21,41-42,51-52H,(H,57,58,59)(H,60,61,62)(H,63,64,65);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC=3C=CC(N=NC4=CC(N=NC5=CC=C(C=C5)NC6=CC=C(C=C6S(=O)(=O)[O-])[N+](=O)[O-])=C(O)C=C4O)=C7C=CC=C(C37)S(=O)(=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3220553, "pref_name": "DIOSMETIN", "inchikey": "MBNGWHIJMBWFHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3", "smiles": "COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O"}, {"compound_id": 3452301, "pref_name": "1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-7-[4-{5-(2-OXO-2-PFLUOROPHENYLETHYLTHIO)-1,3,4-THIADIAZOL-2-YL}PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "ADKZXLADKRZOBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23F2N5O4S2/c28-16-3-1-15(2-4-16)23(35)14-39-27-31-30-26(40-27)33-9-7-32(8-10-33)22-12-21-18(11-20(22)29)24(36)19(25(37)38)13-34(21)17-5-6-17/h1-4,11-13,17H,5-10,14H2,(H,37,38)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)c5nnc(SCC(=O)c6ccc(F)cc6)s5)c(F)cc3C1=O"}, {"compound_id": 3262407, "pref_name": "4,5-DIAMINO-1,2-DIHYDRO-3-OXOPYRAZOLE SULPHATE", "inchikey": "PQWHYMIYFPATGG-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6N4O.H2O4S/c4-1-2(5)6-7-3(1)8;1-5(2,3)4/h4H2,(H4,5,6,7,8);(H2,1,2,3,4)", "smiles": "O=C1NNC(N)=C1N.O=S(=O)(O)O"}, {"compound_id": 3244626, "pref_name": "PHENYLCYANAMIDE", "inchikey": "JLXXLCJERIYMQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2/c8-6-9-7-4-2-1-3-5-7/h1-5,9H", "smiles": "N#CNc1ccccc1"}, {"compound_id": 3251701, "pref_name": "AMBROSANOLIDE", "inchikey": "CLPRBVIHHFLWQY-SGXNCSQFSA-N", "inchi": "InChI=1S/C17H24O6/c1-9-12-5-4-11(8-18)17(21)7-6-13(22-10(2)19)16(17,3)14(12)23-15(9)20/h11-14,18,21H,1,4-8H2,2-3H3/t11-,12+,13+,14-,16+,17-/m1/s1", "smiles": "CC(=O)O[C@H]1CC[C@@]2(O)[C@@H](CO)CC[C@@H]3[C@@H](OC(=O)C3=C)[C@]12C"}, {"compound_id": 3226853, "pref_name": "CHLOROHYDROQUINONE", "inchikey": "AJPXTSMULZANCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H", "smiles": "Oc1cc(Cl)c(O)cc1"}, {"compound_id": 3249669, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[[5-(AMINOCARBONYL)-2-METHYLPHENYL]AZO]-3-HYDROXY-N-(4-METHOXYPHENYL)-", "inchikey": "RGPDBUFBAKNLRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H22N4O4/c1-15-7-8-17(25(27)32)14-22(15)29-30-23-20-6-4-3-5-16(20)13-21(24(23)31)26(33)28-18-9-11-19(34-2)12-10-18/h3-14,31H,1-2H3,(H2,27,32)(H,28,33)", "smiles": "O=C(N)C1=CC=C(C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C(OC)C=C4)=C1)C"}, {"compound_id": 3240818, "pref_name": "C.I. PIGMENT YELLOW 180", "inchikey": "OEKRYKURBNYHBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H32N10O8/c1-19(47)31(33(49)37-21-11-13-23-27(17-21)41-35(51)39-23)45-43-25-7-3-5-9-29(25)53-15-16-54-30-10-6-4-8-26(30)44-46-32(20(2)48)34(50)38-22-12-14-24-28(18-22)42-36(52)40-24/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,37,49)(H,38,50)(H2,39,41,51)(H2,40,42,52)", "smiles": "CC(=O)C(N=Nc1ccccc1OCCOc1ccccc1N=NC(C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1"}, {"compound_id": 3259920, "pref_name": "MILBEMECTIN A4", "inchikey": "VOZIAWLUULBIPN-DDMFGXRSSA-N", "inchi": "InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9?/t19?,21?,24-,25+,26+,27?,28-,29-,31-,32-/m1/s1", "smiles": "CCC1O[C@]2(CCC1C)C[C@@H]1C[C@@H](CC=C(C)CC(C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2"}, {"compound_id": 3194699, "pref_name": "1,4-CYCLOHEXANEDIYLBIS(METHYLENE) DIACRYLATE", "inchikey": "KUIDSTKCJKFHLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O4/c1-3-13(15)17-9-11-5-7-12(8-6-11)10-18-14(16)4-2/h3-4,11-12H,1-2,5-10H2", "smiles": "C=CC(=O)OCC1CCC(CC1)COC(=O)C=C"}, {"compound_id": 3438066, "pref_name": "2-(1-((4-METHOXYBENZYLIDENEAMINO)METHYL)CYCLOHEXYL)ACETIC ACID", "inchikey": "APWJDJJWYGSGPH-LDADJPATSA-N", "inchi": "InChI=1S/C17H23NO3/c1-21-15-7-5-14(6-8-15)12-18-13-17(11-16(19)20)9-3-2-4-10-17/h5-8,12H,2-4,9-11,13H2,1H3,(H,19,20)/b18-12+", "smiles": "COc1ccc(\\C=N\\CC2(CC(=O)O)CCCCC2)cc1"}, {"compound_id": 3444353, "pref_name": "(E)-3-CHLORO-N-(2-CHLOROBENZYLEDENE)-4-FLUOROBENZENAMINE", "inchikey": "WYYKQUGBBWTTPG-CAOOACKPSA-N", "inchi": "InChI=1S/C13H8Cl2FN/c14-11-4-2-1-3-9(11)8-17-10-5-6-13(16)12(15)7-10/h1-8H/b17-8+", "smiles": "Fc1ccc(cc1Cl)\\N=C\\c2ccccc2Cl"}, {"compound_id": 3195527, "pref_name": "BIS[2-[BIS(2-HYDROXYETHYL)AMINO]ETHYL] ICOSENYLSUCCINATE", "inchikey": "USRSIXHVNBRIKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C36H70N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(36(44)46-32-26-38(23-29-41)24-30-42)33-35(43)45-31-25-37(21-27-39)22-28-40/h19-20,34,39-42H,2-18,21-33H2,1H3", "smiles": "O=C(OCCN(CCO)CCO)CC(C=CCCCCCCCCCCCCCCCCCC)C(=O)OCCN(CCO)CCO"}, {"compound_id": 3253399, "pref_name": "TETRAHYDRO-6-NITROQUINOXALINE AND ITS SALTS", "inchikey": "SBWVMNMIHNOTET-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5,10-11H,3-4H2", "smiles": "Clc1ccc2NCCNc2c1"}, {"compound_id": 3232979, "pref_name": "TRIPHENYLMETHYLPHOSPHONIUM", "inchikey": "AZFQCTBZOPUVOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1", "smiles": "C[P+](c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3438987, "pref_name": "4-(4-(4-AMINOPHENYL)-6-(3-HYDROXYPHENYL)-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)BUTANENITRILE", "inchikey": "POKWYQZOWDFQIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4OS/c21-10-1-2-11-26-20-23-18(14-6-8-16(22)9-7-14)13-19(24-20)15-4-3-5-17(25)12-15/h3-9,12-13,19,25H,1-2,11,22H2,(H,23,24)", "smiles": "Nc1ccc(cc1)C2=CC(NC(=N2)SCCCC#N)c3cccc(O)c3"}, {"compound_id": 3236348, "pref_name": "S-(2,4,6-TRINITROCYCLOHEXA-2,5-DIEN-1-YL)GLUTATHIONE", "inchikey": "VQUXYLXGOSJDJJ-SBPVCVGVSA-N", "inchi": "InChI=1S/C16H20N6O12S/c17-8(16(27)28)1-2-12(23)19-9(15(26)18-5-13(24)25)6-35-14-10(21(31)32)3-7(20(29)30)4-11(14)22(33)34/h3-4,7-9,14H,1-2,5-6,17H2,(H,18,26)(H,19,23)(H,24,25)(H,27,28)/t7?,8-,9-,14?/m0/s1", "smiles": "C(CC(=N[C@@H](CSC1C(=CC(C=C1N(=O)=O)N(=O)=O)N(=O)=O)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N"}, {"compound_id": 3203383, "pref_name": "DISULFIDE, BIS(2-NITROPHENYL)", "inchikey": "NXCKJENHTITELM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H", "smiles": "[O-][N+](=O)c1ccccc1SSc1ccccc1[N+](=O)[O-]"}, {"compound_id": 3258443, "pref_name": "TETRASODIUM 6,13-DICHLORO-3,10-BIS[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]SULPHONATOPHENYL]AMINO]TRIPHENODIOXAZINEDISULPHONATE", "inchikey": "PBHDZJKUIUNLHC-UHFFFAOYSA-J", "inchi": "InChI=1/C36H18Cl6N12O14S4.4Na/c37-22-25-27(67-18-7-11(1-4-14(18)47-25)43-15-5-2-12(8-20(15)69(55,56)57)44-35-51-31(39)49-32(40)52-35)23(38)26-28(22)68-19-10-17(29(71(61,62)63)30(24(19)48-26)72(64,65)66)46-16-6-3-13(9-21(16)70(58,59)60)45-36-53-33(41)50-34(42)54-36;;;;/h1-10,43,46H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,44,49,51,52)(H,45,50,53,54);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1NC2=CC=C3N=C4C(Cl)=C5OC=6C=C(NC7=CC=C(C=C7S(=O)(=O)[O-])NC=8N=C(Cl)N=C(Cl)N8)C(=C(C6N=C5C(Cl)=C4OC3=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC=9N=C(Cl)N=C(Cl)N9"}, {"compound_id": 3233522, "pref_name": "9-FLUORO-11\u00df-HYDROXY-6A-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "ZHGQAFTZDPRKBI-ORKYMPNQSA-N", "inchi": "InChI=1/C22H29FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h7-8,10,12,15-16,18-19,26H,5-6,9,11H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(C)CC3C4CCC(C(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3224241, "pref_name": "ROMAZARIT", "inchikey": "LNXXSBRGLBOASF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClNO4/c1-9-12(8-20-15(2,3)14(18)19)21-13(17-9)10-4-6-11(16)7-5-10/h4-7H,8H2,1-3H3,(H,18,19)", "smiles": "Cc1nc(oc1COC(C)(C)C(O)=O)c2ccc(Cl)cc2"}, {"compound_id": 3194006, "pref_name": "2-CHLORO-4-(TRIFLUOROMETHYL)PYRIDINE", "inchikey": "GBNPVXZNWBWNEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClF3N/c7-5-3-4(1-2-11-5)6(8,9)10/h1-3H", "smiles": "FC(F)(F)c1ccnc(Cl)c1"}, {"compound_id": 3214528, "pref_name": "N,N,3-TRIMETHYLANILINE", "inchikey": "CWOMTHDOJCARBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3", "smiles": "CN(C)c1cccc(C)c1"}, {"compound_id": 3196199, "pref_name": "ALPHA-ETHOXY-P-CRESOL", "inchikey": "UWQZVUQKBWZNLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-2-11-7-8-3-5-9(10)6-4-8/h3-6,10H,2,7H2,1H3", "smiles": "CCOCc1ccc(O)cc1"}, {"compound_id": 3216158, "pref_name": "3-PYRAZOLIDINONE,1-PHENYL-", "inchikey": "CMCWWLVWPDLCRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)", "smiles": "O=C1CCN(N1)c1ccccc1"}, {"compound_id": 3435300, "pref_name": "3-(4-FLUORO-2-NITROPHENYL)THIOPHENE", "inchikey": "XVSFXGJLKBIYQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6FNO2S/c11-8-1-2-9(7-3-4-15-6-7)10(5-8)12(13)14/h1-6H", "smiles": "[O-][N+](=O)c1cc(F)ccc1c2ccsc2"}, {"compound_id": 3442110, "pref_name": "(E)-METHYL 2-(2-(((Z)-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)(METHYLSULFONYL)METHYLENEAMINOOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "USECDFXGYGSGAI-HOKJOAGDSA-N", "inchi": "InChI=1S/C22H19F6NO6S/c1-33-12-18(20(30)34-2)17-7-5-4-6-13(17)11-35-29-19(36(3,31)32)14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h4-10,12H,11H2,1-3H3/b18-12+,29-19-", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CO\\N=C(\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F)/S(=O)(=O)C"}, {"compound_id": 3441069, "pref_name": "2-(NITROMETHYLENE)-1-PHENYLIMIDAZOLIDINE", "inchikey": "WCTUIAFBSOHZQX-CSKARUKUSA-N", "inchi": "InChI=1S/C10H11N3O2/c14-13(15)8-10-11-6-7-12(10)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2/b10-8+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1c2ccccc2"}, {"compound_id": 3431744, "pref_name": "AZEPINO[2,1-B][1,3]DIOXOLO[4,5-G]-7,8,9,10-TETRAHYDROQUINAZOLIN-12(6H)-ONE", "inchikey": "YTKJLILNUKSDEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O3/c17-14-9-6-11-12(19-8-18-11)7-10(9)15-13-4-2-1-3-5-16(13)14/h6-7H,1-5,8H2", "smiles": "O=C1N2CCCCCC2=Nc3cc4OCOc4cc13"}, {"compound_id": 3455582, "pref_name": "2-CHLORO-N-(2-METHOXYETHYL)-N-(2-METHYL-1-(3-PHENOXYPHENYL)PROP-1-ENYL)ACETAMIDE", "inchikey": "OLTUSFVFYKMGJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24ClNO3/c1-16(2)21(23(12-13-25-3)20(24)15-22)17-8-7-11-19(14-17)26-18-9-5-4-6-10-18/h4-11,14H,12-13,15H2,1-3H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1cccc(Oc2ccccc2)c1"}, {"compound_id": 3247513, "pref_name": "3-METHYLURIDINE", "inchikey": "UTQUILVPBZEHTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O6/c1-11-6(14)2-3-12(10(11)17)9-8(16)7(15)5(4-13)18-9/h2-3,5,7-9,13,15-16H,4H2,1H3", "smiles": "CN1C(=O)C=CN(C2OC(CO)C(O)C2O)C1=O"}, {"compound_id": 3258457, "pref_name": "D-ALLOISOLEUCINE, N-ACETYL-", "inchikey": "JDTWZSUNGHMMJM-CAHLUQPWSA-N", "inchi": "InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7+/m0/s1", "smiles": "CCC(C)C(C(=O)O)NC(=O)C"}, {"compound_id": 3221137, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-HEPTADECAOXADOHEXACONTAN-1-OL", "inchikey": "XWHTYTOTUYUGJQ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3253695, "pref_name": "ATENOLOL MET 21 - 458", "inchikey": "BUKLOPCCDUAIMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O10/c1-9(2)22-7-11(23)8-30-12-4-3-10(5-14(21)24)13(6-12)31-20-17(27)15(25)16(26)18(32-20)19(28)29/h3-4,6,9,11,15-18,20,22-23,25-27H,5,7-8H2,1-2H3,(H2,21,24)(H,28,29)", "smiles": "O(c1cc(OC2OC(C(O)=O)C(O)C(O)C2O)c(CC(N)=O)cc1)CC(CNC(C)C)O"}, {"compound_id": 3429680, "pref_name": "BENZOIC ACID 2,3-EPOXYPROPYL ESTER", "inchikey": "XRQKARZTFMEBBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c11-10(13-7-9-6-12-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2", "smiles": "O=C(OCC1CO1)c2ccccc2"}, {"compound_id": 3435956, "pref_name": "RAC-3-(O-TOLYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-1-YLOXY)METHYL)-6-PHENYLPYRAN-2-ONE", "inchikey": "QJGRIRLALJNNRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24O4S/c1-20-10-5-8-17-26(20)34-27-24(30)18-29(33-28(27)31,22-13-3-2-4-14-22)19-32-25-16-9-12-21-11-6-7-15-23(21)25/h2-17,30H,18-19H2,1H3", "smiles": "Cc1ccccc1SC2=C(O)CC(COc3cccc4ccccc34)(OC2=O)c5ccccc5"}, {"compound_id": 3200199, "pref_name": "DIHYDRO-5-METHYL-5-PENTYLFURAN-2(3H)-ONE", "inchikey": "QVWSNRKWLGEXCT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-3-4-5-7-10(2)8-6-9(11)12-10/h3-8H2,1-2H3", "smiles": "O=C1OC(C)(CC1)CCCCC"}, {"compound_id": 3435395, "pref_name": "N-TERT-BUTYL-N'-(4-CHLOROBENZOYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "UMZYMZCCLLKDGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4O2S/c1-9-12(23-19-17-9)14(22)20(15(2,3)4)18-13(21)10-5-7-11(16)8-6-10/h5-8H,1-4H3,(H,18,21)", "smiles": "Cc1nnsc1C(=O)N(NC(=O)c2ccc(Cl)cc2)C(C)(C)C"}, {"compound_id": 3455077, "pref_name": "2-(2,4-DICHLOROPHENYL)-3-HYDROXY-6,7,8,8A-TETRAHYDROINDOLIZIN-1(5H)-ONE", "inchikey": "CMNDCDMKAAAHFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl2NO2/c15-8-4-5-9(10(16)7-8)12-13(18)11-3-1-2-6-17(11)14(12)19/h4-5,7,11,19H,1-3,6H2", "smiles": "OC1=C(C(=O)C2CCCCN12)c3ccc(Cl)cc3Cl"}, {"compound_id": 3252197, "pref_name": "N-(4-CHLORO-2-METHYLPHENYL)-4-[(4-CHLORO-2-METHYLPHENYL)AZO]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "KWORKYDIARWARF-UHFFFAOYSA-N", "inchi": "InChI=1/C25H19Cl2N3O2/c1-14-11-17(26)7-9-21(14)28-25(32)20-13-16-5-3-4-6-19(16)23(24(20)31)30-29-22-10-8-18(27)12-15(22)2/h3-13,31H,1-2H3,(H,28,32)", "smiles": "O=C(NC1=CC=C(Cl)C=C1C)C2=CC=3C=CC=CC3C(N=NC4=CC=C(Cl)C=C4C)=C2O"}, {"compound_id": 3217924, "pref_name": "2-(CYCLOHEXYLPHENYLAMINO)ETHANOL", "inchikey": "JAKIBWZPJXEMRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1,3-4,7-8,14,16H,2,5-6,9-12H2", "smiles": "OCCN(C1CCCCC1)c1ccccc1"}, {"compound_id": 3452319, "pref_name": "2-(2-((4-HYDROXY-3-METHOXYBENZYLIDENE)HYDRAZONO)-3-PHENYL-2,3-DIHYDROTHIAZOL-4-YL)BENZENE-1,4-DIOL", "inchikey": "ZRCIVAWEYXRGNM-NFRIGNNNSA-N", "inchi": "InChI=1S/C23H19N3O4S/c1-30-22-11-15(7-9-21(22)29)13-24-25-23-26(16-5-3-2-4-6-16)19(14-31-23)18-12-17(27)8-10-20(18)28/h2-14,27-29H,1H3/b24-13+,25-23-", "smiles": "COc1cc(\\C=N\\N=C\\2/SC=C(N2c3ccccc3)c4cc(O)ccc4O)ccc1O"}, {"compound_id": 3434354, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-(3-FLUORO-4-(TRIFLUOROMETHYL)PHENYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "KYRZLPGFPQZDRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H17ClF4N6O3/c27-20-6-3-15(11-34-20)12-35-7-8-36-23(16-4-5-17(18(28)10-16)26(29,30)31)25(13-32,14-33)21(19-2-1-9-40-19)22(24(35)36)37(38)39/h1-6,9-11,21,23H,7-8,12H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4ccc(c(F)c4)C(F)(F)F)C(C#N)(C#N)C1c5occc5"}, {"compound_id": 2128132, "pref_name": "SARCOSINE", "inchikey": "FSYKKLYZXJSNPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)", "smiles": "CNCC(=O)O"}, {"compound_id": 3254690, "pref_name": "PHENTOLAMINE HYDROCHLORIDE [USP]", "inchikey": "TUEJFGFQYKDAPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O.ClH/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H", "smiles": "Cl.CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1"}, {"compound_id": 3259406, "pref_name": "PHLOROGLUCINOL, TRICHLORO-", "inchikey": "MHKCQYLJFGNSQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3O3/c7-1-4(10)2(8)6(12)3(9)5(1)11/h10-12H", "smiles": "Oc1c(Cl)c(O)c(Cl)c(O)c1Cl"}, {"compound_id": 3243583, "pref_name": "IMINODISUCCINIC ACID", "inchikey": "PQHYOGIRXOKOEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)", "smiles": "C(C(C(=O)O)NC(CC(=O)O)C(=O)O)C(=O)O"}, {"compound_id": 3247309, "pref_name": "(2S,3S,4S,5R)-6-[[(8S,9S,10R,13S,14S,17R)-13-ETHYL-17-ETHYNYL-17-HYDROXY-11-METHYLIDENE-1,2,3,6,7,8,9,10,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "KTJQPBFLZZUVHY-KUZWSSKFSA-N", "inchi": "InChI=1S/C28H38O8/c1-4-27-13-14(3)20-17-9-7-16(35-26-23(31)21(29)22(30)24(36-26)25(32)33)12-15(17)6-8-18(20)19(27)10-11-28(27,34)5-2/h2,12,16-24,26,29-31,34H,3-4,6-11,13H2,1H3,(H,32,33)/t16?,17-,18-,19-,20+,21-,22-,23+,24-,26?,27-,28-/m0/s1", "smiles": "CC[C@]12CC(=C)[C@@H]3[C@H]4CCC(C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3436732, "pref_name": "N'-(4-CHLOROBENZYLIDENE)BENZOHYDRAZIDE", "inchikey": "YJGPDMQKIPQVLX-MHWRWJLKSA-N", "inchi": "InChI=1S/C14H11ClN2O/c15-13-8-6-11(7-9-13)10-16-17-14(18)12-4-2-1-3-5-12/h1-10H,(H,17,18)/b16-10+", "smiles": "Clc1ccc(\\C=N\\NC(=O)c2ccccc2)cc1"}, {"compound_id": 3256998, "pref_name": "4-METHYL-6-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)HEXA-2,4-DIENAL", "inchikey": "YVCKCKBEWSFPIW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O/c1-13(7-6-12-17)9-10-15-14(2)8-5-11-16(15,3)4/h6-7,9,12H,5,8,10-11H2,1-4H3", "smiles": "O=CC=CC(=CCC1=C(C)CCCC1(C)C)C"}, {"compound_id": 3444647, "pref_name": "2-MORPHOLINOCYCLOHEXYL ACETATE", "inchikey": "JAKGGEPYIBFOKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21NO3/c1-10(14)16-12-5-3-2-4-11(12)13-6-8-15-9-7-13/h11-12H,2-9H2,1H3", "smiles": "CC(=O)OC1CCCCC1N2CCOCC2"}, {"compound_id": 3450995, "pref_name": "RAC-3-(CHLOROACETYLAMINO)-3-(2-FURYL)PROPANOIC ACID", "inchikey": "MFHGGSGGQIAIQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO4/c10-5-8(12)11-6(4-9(13)14)7-2-1-3-15-7/h1-3,6H,4-5H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)CC(NC(=O)CCl)c1occc1"}, {"compound_id": 3429466, "pref_name": "((1S)-5-3-[4-(2,4-DIMETHOXYPYRIMIDIN-5-YL)PHENOXY]PROPOXY-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "SWENZDIIKXTYTP-IBGZPJMESA-N", "inchi": "InChI=1S/C26H28N2O6/c1-31-25-23(16-27-26(28-25)32-2)17-6-8-20(9-7-17)33-12-3-13-34-21-10-11-22-18(14-21)4-5-19(22)15-24(29)30/h6-11,14,16,19H,3-5,12-13,15H2,1-2H3,(H,29,30)/t19-/m0/s1", "smiles": "COc1ncc(c(OC)n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)cc2"}, {"compound_id": 3223402, "pref_name": "HYDROXYCINNAMIC ACID", "inchikey": "NGSWKAQJJWESNS-ZZXKWVIFSA-N", "inchi": "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+", "smiles": "O=C(O)/C=C/c1ccc(O)cc1"}, {"compound_id": 3199041, "pref_name": "BUTADIAZAMIDE", "inchikey": "VDKXSMCTWDWLSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClN3O2S2/c1-2-3-4-11-14-15-12(19-11)16-20(17,18)10-7-5-9(13)6-8-10/h5-8H,2-4H2,1H3,(H,15,16)", "smiles": "CCCCc1sc(N[S](=O)(=O)c2ccc(Cl)cc2)nn1"}, {"compound_id": 3199511, "pref_name": "4-FLUOROBENZOYL CHLORIDE", "inchikey": "CZKLEJHVLCMVQR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1-4H", "smiles": "O=C(Cl)C1=CC=C(F)C=C1"}, {"compound_id": 3227741, "pref_name": "IMIDAZOLYL-4-PROPYLAMINE", "inchikey": "IHDFTEVCMVTMSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3/c7-3-1-2-6-4-8-5-9-6/h4-5H,1-3,7H2,(H,8,9)", "smiles": "NCCCc1cnc[nH]1"}, {"compound_id": 3236073, "pref_name": "4-ACETYLAMINOBIPHENYL", "inchikey": "SVLDILRDQOVJED-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)", "smiles": "CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2"}, {"compound_id": 3204737, "pref_name": "METACLAZEPAM", "inchikey": "WABYCCJHARSRBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3", "smiles": "COCC1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C"}, {"compound_id": 3435664, "pref_name": "7-(3-CHLOROPHENYL)-9,10-DIHYDRO-7H,11HBENZOPYRANO[3,2-C]CHROMENE-6,8-DIONE", "inchikey": "AKFVXYUZGISDAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15ClO4/c23-13-6-3-5-12(11-13)18-19-15(24)8-4-10-17(19)26-21-14-7-1-2-9-16(14)27-22(25)20(18)21/h1-3,5-7,9,11,18H,4,8,10H2", "smiles": "Clc1cccc(c1)C2C3=C(CCCC3=O)OC4=C2C(=O)Oc5ccccc45"}, {"compound_id": 2126692, "pref_name": "FENFLURAMINE HYDROCHLORIDE", "inchikey": "ZXKXJHAOUFHNAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H", "smiles": "CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl"}, {"compound_id": 3429963, "pref_name": "ETHYL 5-AMINO-4-(4-METHOXYPHENYL)-2-METHYL-6,7,8,9-TETRAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "ZOTLYQAYVPBSTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-9-11-15(28-3)12-10-14)21(24)16-7-5-6-8-17(16)26-22/h9-12H,4-8H2,1-3H3,(H2,24,25,26)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCc3c(N)c2c1c4ccc(OC)cc4"}, {"compound_id": 3196381, "pref_name": "PENTAFLUOROBENZALDEHYDE", "inchikey": "QJXCFMJTJYCLFG-UHFFFAOYSA-N", "inchi": "InChI=1/C7HF5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H", "smiles": "O=CC=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 2128315, "pref_name": "SX-682", "inchikey": "SDUDZBCEHIZMFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14BF4N3O4S/c21-13-1-3-14(4-2-13)27-17(28)12-8-25-18(26-9-12)32-10-11-7-15(31-19(22,23)24)5-6-16(11)20(29)30/h1-9,29-30H,10H2,(H,27,28)", "smiles": "O=C(Nc1ccc(F)cc1)c1cnc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1"}, {"compound_id": 3194473, "pref_name": "C13 ALCOHOL, PREDOMINATELY LINEAR 26 EO", "inchikey": "BFRCDKYXBYCZJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C65H132O27/c1-2-3-4-5-6-7-8-9-10-11-12-14-67-16-18-69-20-22-71-24-26-73-28-30-75-32-34-77-36-38-79-40-42-81-44-46-83-48-50-85-52-54-87-56-58-89-60-62-91-64-65-92-63-61-90-59-57-88-55-53-86-51-49-84-47-45-82-43-41-80-39-37-78-35-33-76-31-29-74-27-25-72-23-21-70-19-17-68-15-13-66/h66H,2-65H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3221119, "pref_name": "2-(4-METHYLPENTAN-2-YL)ANILINE", "inchikey": "LPZZJKBLKQOBMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N/c1-9(2)8-10(3)11-6-4-5-7-12(11)13/h4-7,9-10H,8,13H2,1-3H3", "smiles": "CC(C)CC(C)c1ccccc1N"}, {"compound_id": 3451937, "pref_name": "(R,S)-1-ETHYL-6,8-DIFLUORO-1,4-DIHYDRO-7-[3-METHYL-4-((5-NITROFURAN-2-YL)METHYL)PIPERAZIN-1-YL]-4-OXO-QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "HSSBYGCSVOTADM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22F2N4O6/c1-3-25-11-15(22(30)31)21(29)14-8-16(23)20(18(24)19(14)25)27-7-6-26(12(2)9-27)10-13-4-5-17(34-13)28(32)33/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H,30,31)", "smiles": "CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCN(Cc4oc(cc4)[N+](=O)[O-])C(C)C3)c(F)c12"}, {"compound_id": 3257090, "pref_name": "(E,E)-(7-OLEOYL-4-OXIDO-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-18-ENYL)TRIMETHYLAMMONIUM 4-OXIDE", "inchikey": "SNKAWJBJQDLSFF-DQPVQCHKSA-O", "inchi": "InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20+,23-21+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 2127306, "pref_name": "MEBEVERINE", "inchikey": "VYVKHNNGDFVQGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3", "smiles": "CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1"}, {"compound_id": 3200901, "pref_name": "6-ETHYL-5-FLUOROPYRIMIDIN-4(1H)-ONE", "inchikey": "ZEMRCKIJEFNNCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7FN2O/c1-2-4-5(7)6(10)9-3-8-4/h3H,2H2,1H3,(H,8,9,10)", "smiles": "CCc1nc[nH]c(=O)c1F"}, {"compound_id": 3258144, "pref_name": "ACRIHELLIN", "inchikey": "RIOSSPWEPWYRLD-SBQWKNPYSA-N", "inchi": "InChI=1/C29H38O7/c1-18(2)14-25(32)36-20-6-11-27(17-30)22-7-10-26(3)21(19-4-5-24(31)35-16-19)9-13-29(26,34)23(22)8-12-28(27,33)15-20/h4-5,14,16-17,20-23,33-34H,6-13,15H2,1-3H3", "smiles": "O=CC12CCC(OC(=O)C=C(C)C)CC2(O)CCC3C1CCC4(C)C(C5=COC(=O)C=C5)CCC34O"}, {"compound_id": 3196325, "pref_name": "ETHYLAMINE, N,N-DIMETHYL-2-PHENOXY-", "inchikey": "RUHVDRGWCIAFLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-11(2)8-9-12-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3", "smiles": "CN(C)CCOc1ccccc1"}, {"compound_id": 3245649, "pref_name": "CYCLOHEXANONE, 2-HEPTYLIDENE-", "inchikey": "CSVZOOMJWBCXPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14/h9H,2-8,10-11H2,1H3/b12-9+", "smiles": "CCCCCC/C=C/1CCCCC1=O"}, {"compound_id": 3439550, "pref_name": "DIPHENETHYL 4-(5-CHLORO-2-ETHYL-1H-IMIDAZOL-4-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE ", "inchikey": "IQIIMNMQFXUPAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32ClN3O4/c1-4-23-33-27(28(31)34-23)26-24(29(35)37-17-15-21-11-7-5-8-12-21)19(2)32-20(3)25(26)30(36)38-18-16-22-13-9-6-10-14-22/h5-14,26,32H,4,15-18H2,1-3H3,(H,33,34)", "smiles": "CCc1nc(C2C(=C(C)NC(=C2C(=O)OCCc3ccccc3)C)C(=O)OCCc4ccccc4)c(Cl)[nH]1"}, {"compound_id": 3232874, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-BIS[[4-(DIMETHYLAMINO)PHENYL]AMINO]-", "inchikey": "MPORBOAYQHWUMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H28N4O2/c1-33(2)21-15-11-19(12-16-21)31-25-9-5-7-23-27(25)29(35)24-8-6-10-26(28(24)30(23)36)32-20-13-17-22(18-14-20)34(3)4/h5-18,31-32H,1-4H3", "smiles": "CN(C)c1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(cc4)N(C)C)c2C3=O)cc1"}, {"compound_id": 3432916, "pref_name": "SODIUM HYDROXIDE", "inchikey": "HEMHJVSKTPXQMS-UHFFFAOYSA-M", "inchi": "InChI=1S/Na.H2O/h;1H2/q+1;/p-1", "smiles": "[OH-].[Na+]"}, {"compound_id": 3460573, "pref_name": "5-(6-CHLOROBENZO[D]THIAZOL-2-YLAMINO)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "YFWOOQTVESNKRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5ClN4OS2/c10-4-1-2-5-6(3-4)17-8(11-5)12-7-13-14-9(16)15-7/h1-3H,(H,14,16)(H,11,12,13)", "smiles": "Sc1oc(Nc2nc3ccc(Cl)cc3s2)nn1"}, {"compound_id": 3211088, "pref_name": "3,5-DIIODO-L-TYROSINE", "inchikey": "NYPYHUZRZVSYKL-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1", "smiles": "N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O"}, {"compound_id": 3223922, "pref_name": "SC 41930", "inchikey": "ZVVCSBSDFGYRCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31)", "smiles": "CCCc1c(OCCCOc2ccc3CCC(Oc3c2CCC)C(O)=O)ccc(C(C)=O)c1OC"}, {"compound_id": 2320681, "pref_name": "GSK163090", "inchikey": "ANGUXJDGJCHGOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31)", "smiles": "Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1"}, {"compound_id": 2126422, "pref_name": "DEOXYCYTIDINE", "inchikey": "CKTSBUTUHBMZGZ-SHYZEUOFSA-N", "inchi": "InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1", "smiles": "Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1"}, {"compound_id": 3454388, "pref_name": "N-METHYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "PNSABWCPTPSDBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl6N4/c1-13-4-15-2(5(7,8)9)14-3(16-4)6(10,11)12/h1H3,(H,13,14,15,16)", "smiles": "CNc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3445493, "pref_name": "1-(4-METHOXYPHENOXY)-3-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)PROPAN-2-OL", "inchikey": "QDWQYFGKJAYOCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30F3NO4/c1-31(18-22(32)19-34-24-14-12-23(33-2)13-15-24)17-16-26(20-6-4-3-5-7-20)35-25-10-8-21(9-11-25)27(28,29)30/h3-15,22,26,32H,16-19H2,1-2H3", "smiles": "COc1ccc(OCC(O)CN(C)CCC(Oc2ccc(cc2)C(F)(F)F)c3ccccc3)cc1"}, {"compound_id": 3261484, "pref_name": "TRIETHYLINDIUM", "inchikey": "OTRPZROOJRIMKW-UHFFFAOYSA-N", "inchi": "InChI=1/3C2H5.In/c3*1-2;/h3*1H2,2H3;/rC6H15In/c1-4-7(5-2)6-3/h4-6H2,1-3H3", "smiles": "CC[In](CC)CC"}, {"compound_id": 3197698, "pref_name": "AMEZEPINE", "inchikey": "MHBXHCOUWYQAFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2/c1-19-12-11-14-13-15-7-3-5-9-17(15)20(2)18-10-6-4-8-16(14)18/h3-10,13,19H,11-12H2,1-2H3", "smiles": "CNCCC1=Cc2ccccc2N(C)c3ccccc13"}, {"compound_id": 3247837, "pref_name": "ISOPRENE", "inchikey": "RRHGJUQNOFWUDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3", "smiles": "CC(=C)C=C"}, {"compound_id": 3195213, "pref_name": "CYCLOHEXANETHIOL", "inchikey": "CMKBCTPCXZNQKX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2", "smiles": "SC1CCCCC1"}, {"compound_id": 3253368, "pref_name": "TRITRIDECANOIN", "inchikey": "UDXANBFMQUOKTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37-39(48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3", "smiles": "CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC"}, {"compound_id": 3253646, "pref_name": "(+)-HALOFANTRINE, N-DESBUTYL", "inchikey": "FYHCHSNOXWVJJT-OAQYLSRUSA-N", "inchi": "InChI=1S/C22H22Cl2F3NO/c1-2-3-7-28-8-6-21(29)19-12-18-17(10-14(23)11-20(18)24)16-9-13(22(25,26)27)4-5-15(16)19/h4-5,9-12,21,28-29H,2-3,6-8H2,1H3/t21-/m1/s1", "smiles": "CCCCNCC[C@H](c1cc2c(cc(cc2Cl)Cl)c2cc(ccc12)C(F)(F)F)O"}, {"compound_id": 3231039, "pref_name": "3-ETHYL 4,5-DIHYDRO-1-(4-METHYL-2-SULPHOPHENYL)-5-OXO-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "FYBOEGLGOBUULR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O6S/c1-3-21-13(17)9-7-12(16)15(14-9)10-5-4-8(2)6-11(10)22(18,19)20/h4-6H,3,7H2,1-2H3,(H,18,19,20)", "smiles": "CCOC(=O)C1=NN(C(=O)C1)c1c(cc(C)cc1)S(=O)(=O)O"}, {"compound_id": 3460644, "pref_name": "2-CHLORO-N-(2-OXO-2-(PHENYLAMINO)ETHYL)BENZAMIDE", "inchikey": "ZZBCGNAQAUMKII-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2O2/c16-13-9-5-4-8-12(13)15(20)17-10-14(19)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,20)(H,18,19)", "smiles": "Clc1ccccc1C(=O)NCC(=O)Nc2ccccc2"}, {"compound_id": 3229004, "pref_name": "PROPANE", "inchikey": "ATUOYWHBWRKTHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3", "smiles": "CCC"}, {"compound_id": 3229487, "pref_name": "TRISODIUM 4-AMINO-3-[[4-[[4-AMINO-2-HYDROXY-5-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "OVPWUKUDHDWEEY-UHFFFAOYSA-K", "inchi": "InChI=1/C34H26N10O11S3.3Na/c35-24-16-27(45)26(17-25(24)41-37-22-10-12-23(13-11-22)56(47,48)49)42-38-20-6-8-21(9-7-20)40-43-32-28(57(50,51)52)14-18-15-29(58(53,54)55)33(34(46)30(18)31(32)36)44-39-19-4-2-1-3-5-19;;;/h1-17,45-46H,35-36H2,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC(N=NC3=CC=C(N=NC=4C(N)=C5C(O)=C(N=NC=6C=CC=CC6)C(=CC5=CC4S(=O)(=O)[O-])S(=O)(=O)[O-])C=C3)=C(O)C=C2N)C=C1"}, {"compound_id": 3256740, "pref_name": "2,5-DICHLORO-3,6-DIHYDROXYCYCLOHEXA-2,5-DIENE-1,4-DIONE, SODIUM SALT", "inchikey": "DPIOOWFDSYUDRP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2Cl2O4.Na/c7-1-3(9)5(11)2(8)6(12)4(1)10;/h9,12H;/q;+1", "smiles": "[Na+].OC1=C(Cl)C(=O)C(=C(Cl)C1=O)O"}, {"compound_id": 3241069, "pref_name": "2-METHYLPYRROLIDINE", "inchikey": "RGHPCLZJAFCTIK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3", "smiles": "CC1CCCN1"}, {"compound_id": 3260297, "pref_name": "TRIS(2,3-EPOXYPROPYL) PHOSPHATE", "inchikey": "PYGKDFLMCGZPHX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15O7P/c10-17(14-4-7-1-11-7,15-5-8-2-12-8)16-6-9-3-13-9/h7-9H,1-6H2", "smiles": "O=P(OCC1OC1)(OCC2OC2)OCC3OC3"}, {"compound_id": 3458726, "pref_name": "1,4-BIS(5-CHLORO-2-METHOXYPHENYL)PIPERAZINE-2,5-DIONE", "inchikey": "KNWDTMJWDNEWOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2N2O4/c1-25-15-5-3-11(19)7-13(15)21-9-18(24)22(10-17(21)23)14-8-12(20)4-6-16(14)26-2/h3-8H,9-10H2,1-2H3", "smiles": "COc1ccc(Cl)cc1N2CC(=O)N(CC2=O)c3cc(Cl)ccc3OC"}, {"compound_id": 3436427, "pref_name": "1,4-BIS(5[HYDRAZINOCARBONYLMETHYLTHIO]-4-BUTYL-1,2,4-TRIAZOL-3-YL)BUTANE", "inchikey": "ZMWFDPDVCMTPDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H36N10O2S2/c1-3-5-11-29-15(25-27-19(29)33-13-17(31)23-21)9-7-8-10-16-26-28-20(30(16)12-6-4-2)34-14-18(32)24-22/h3-14,21-22H2,1-2H3,(H,23,31)(H,24,32)", "smiles": "CCCCn1c(CCCCc2nnc(SCC(=O)NN)n2CCCC)nnc1SCC(=O)NN"}, {"compound_id": 3208956, "pref_name": "ETHANOL, 2-[(3-AMINOPROPYL)METHYLAMINO]-", "inchikey": "UOQYWMZLTNEIFI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16N2O/c1-8(5-6-9)4-2-3-7/h9H,2-7H2,1H3", "smiles": "OCCN(C)CCCN"}, {"compound_id": 3448968, "pref_name": "1-(2-METHYL-5-THIAZOLYL)METHYL-2-NITROMETHYLENE-IMIDAZOLIDINE", "inchikey": "PMJVPSDDURPMHB-RMKNXTFCSA-N", "inchi": "InChI=1S/C9H12N4O2S/c1-7-11-4-8(16-7)5-12-3-2-10-9(12)6-13(14)15/h4,6,10H,2-3,5H2,1H3/b9-6+", "smiles": "Cc1ncc(CN2CCN/C/2=C\\[N+](=O)[O-])s1"}, {"compound_id": 3261660, "pref_name": "C.I. VAT GREEN 1", "inchikey": "JXUKQCUPTNLTCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3", "smiles": "COc1c2c3c(OC)cc4c5c(cccc5)C(=O)c5c4c3c(cc5)c3c2c2c(cc3)C(=O)c3c(cccc3)c2c1"}, {"compound_id": 3434328, "pref_name": "(Z)-2-CHLORO-5-((2-(2-(5-ETHYLFURAN-2-YL)-1-NITROVINYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)PYRIDINE HYDROCHLORIC ACID SALT", "inchikey": "MCHZQADSTWMSKC-SOCRLDLMSA-N", "inchi": "InChI=1S/C17H17ClN4O3.ClH/c1-2-13-4-5-14(25-13)9-15(22(23)24)17-19-7-8-21(17)11-12-3-6-16(18)20-10-12;/h3-6,9-10H,2,7-8,11H2,1H3;1H/b15-9-;", "smiles": "Cl.CCc1oc(\\C=C(\\C2=NCCN2Cc3ccc(Cl)nc3)/[N+](=O)[O-])cc1"}, {"compound_id": 3243990, "pref_name": "ETHYL 3-[2-(1-OXOPROPOXY)PHENYL]ACRYLATE", "inchikey": "PRRONMLGRGYZHU-MDZDMXLPSA-N", "inchi": "InChI=1/C14H16O4/c1-3-13(15)18-12-8-6-5-7-11(12)9-10-14(16)17-4-2/h5-10H,3-4H2,1-2H3", "smiles": 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"InChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h2,10H,1,3-9H2,(H,13,14)(H,15,16)/t10-/m1/s1", "smiles": "[O-]C(=O)CC(CCCCCCC=C)C(=O)[O-]"}, {"compound_id": 3441753, "pref_name": "(2,6-DICHLOROPHENYL)(HYDROXY)METHYLPHOSPHONIC ACID", "inchikey": "UHQLXEXUBFLSFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl2O4P/c8-4-2-1-3-5(9)6(4)7(10)14(11,12)13/h1-3,7,10H,(H2,11,12,13)", "smiles": "OC(c1c(Cl)cccc1Cl)P(=O)(O)O"}, {"compound_id": 3226032, "pref_name": "PENTASODIUM 4-AMINO-6-[[5-[[4-CHLORO-6-(2-ETHOXYETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-3-[(2,5-DISULPHONATOPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "OHKMYCSVSRZSEM-UHFFFAOYSA-I", "inchi": 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"InChI=1/C21H15N5O11/c27-21(28)17(22-16-7-3-13(23(29)30)10-18(16)25(33)34)9-12-1-5-15(6-2-12)37-20-8-4-14(24(31)32)11-19(20)26(35)36/h1-8,10-11,17,22H,9H2,(H,27,28)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC2=CC=C(OC3=CC=C(C=C3[N+](=O)[O-])[N+](=O)[O-])C=C2"}, {"compound_id": 3428901, "pref_name": "SID506828 ", "inchikey": "VYHUBJBKUBHBLB-LICLKQGHSA-N", "inchi": "InChI=1S/C14H12FN3O/c1-10(12-3-2-4-13(15)9-12)17-18-14(19)11-5-7-16-8-6-11/h2-9H,1H3,(H,18,19)/b17-10+", "smiles": "C\\C(=N/NC(=O)c1ccncc1)\\c2cccc(F)c2"}, {"compound_id": 3240604, "pref_name": "1-ISOCYANATO-4-(ISOCYANATOMETHYL)-1-METHYLCYCLOHEXANE", "inchikey": "RLAUGOOVNMKKCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-10(12-8-14)4-2-9(3-5-10)6-11-7-13/h9H,2-6H2,1H3/t9-,10-", "smiles": "CC1(CCC(CN=C=O)CC1)N=C=O"}, {"compound_id": 3239067, "pref_name": "TRITETRACONTAN-22-ONE", "inchikey": "ODSVXDFDFCXJDV-UHFFFAOYSA-N", "inchi": "InChI=1/C43H86O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(44)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3", "smiles": "O=C(CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3259792, "pref_name": "TETRAHYDRO-6-OCTYL-2H-PYRAN-2-ONE", "inchikey": "RZZLMGATMUAJPX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3", "smiles": "O=C1OC(CCC1)CCCCCCCC"}, {"compound_id": 3197684, "pref_name": "N-(2-ACRYLOYLOXYETHYL)-N-BENZYL-N,N-DIMETHYLAMMONIUM CHLORIDE", "inchikey": "ZGCZDEVLEULNLJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H20NO2.ClH/c1-4-14(16)17-11-10-15(2,3)12-13-8-6-5-7-9-13;/h4-9H,1,10-12H2,2-3H3;1H/q+1;/p-1", "smiles": "[Cl-].C[N+](C)(CCOC(=O)C=C)Cc1ccccc1"}, {"compound_id": 3201137, "pref_name": "DISODIUM (Z,E)-(\u00b1)-4-(3,7-DIMETHYLOCTYLIDENE)-3-METHYLPENT-2-EN-1,5-DIOATE", "inchikey": "AFAUEBFIKITXQG-YYFXDUIESA-N", "inchi": "InChI=1S/C16H26O4/c1-11(2)6-5-7-12(3)8-9-14(16(19)20)13(4)10-15(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)(H,19,20)/b13-10?,14-9-", "smiles": "[Na+].[Na+].CC(C)CCCC(C)C/C=C(C([O-])=O)/C(C)=C/C([O-])=O"}, {"compound_id": 3231640, "pref_name": "HEXAHYDRO-3-(METHYLAMINO)-2H-AZEPIN-2-ONE", "inchikey": "DWDJOZZRBORZQE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14N2O/c1-8-6-4-2-3-5-9-7(6)10/h6,8H,2-5H2,1H3,(H,9,10)", "smiles": "O=C1NCCCCC1NC"}, {"compound_id": 3240416, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-4-[(2-METHOXYPHENYL)AZO]-N-PHENYL-", "inchikey": "MZOOQEKXDIVGRL-UHFFFAOYSA-N", "inchi": "InChI=1/C24H19N3O3/c1-30-21-14-8-7-13-20(21)26-27-22-18-12-6-5-9-16(18)15-19(23(22)28)24(29)25-17-10-3-2-4-11-17/h2-15,28H,1H3,(H,25,29)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC=4C=CC=CC4OC)=C2O"}, {"compound_id": 3440542, "pref_name": "ETHYL SALICYLATE", "inchikey": "GYCKQBWUSACYIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3", "smiles": "CCOC(=O)c1ccccc1O"}, {"compound_id": 3434732, "pref_name": "CAMELLIASAPONIN B1", "inchikey": "MGTOPLIWMNGFCQ-UOPXLPJJSA-N", "inchi": "InChI=1S/C58H90O26/c1-9-24(2)48(75)79-34-18-53(3,4)16-26-25-10-11-31-54(5)14-13-33(55(6,22-61)30(54)12-15-56(31,7)57(25,8)17-32(64)58(26,34)23-62)80-52-46(84-50-41(71)39(69)37(67)29(20-60)78-50)43(42(72)44(82-52)47(73)74)81-51-45(35(65)27(63)21-76-51)83-49-40(70)38(68)36(66)28(19-59)77-49/h9-10,22,26-46,49-52,59-60,62-72H,11-21,23H2,1-8H3,(H,73,74)/b24-9-/t26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,49-,50-,51-,52+,54-,55-,56+,57+,58-/m0/s1", "smiles": "C\\C=C(\\C)/C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]6O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)C(=O)O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]12CO"}, {"compound_id": 3248814, "pref_name": "DISODIUM 4-[2-[(1-OXOOCTADECADIENYL)AMINO]ETHYL] 2-SULPHONATOSUCCINATE", "inchikey": "SSNNSTSDRJUNRN-WUKNDPDISA-N", "inchi": "InChI=1S/C24H41NO8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)25-18-19-33-23(27)20-21(24(28)29)34(30,31)32/h2,16-17,21H,1,3-15,18-20H2,(H,25,26)(H,28,29)(H,30,31,32)/b17-16+", "smiles": "[Na+].[Na+].[O-]C(=O)C(CC(=O)OCCNC(=O)C=CCCCCCCCCCCCCCC=C)[S]([O-])(=O)=O"}, {"compound_id": 3439416, "pref_name": "N-[2-(3-NITRO-PHENYL)-5-(3-BROMO-BENZYLIDENE)-4-OXOTHIAZOLIDIN-3-YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "HUOQPTUZYGBQAU-ONUIUJJFSA-N", "inchi": "InChI=1S/C29H20BrN3O4S/c30-24-10-4-6-19(16-24)17-26-28(35)32(29(38-26)23-9-5-11-25(18-23)33(36)37)31-27(34)22-14-12-21(13-15-22)20-7-2-1-3-8-20/h1-18,29H,(H,31,34)/b26-17-", "smiles": "[O-][N+](=O)c1cccc(c1)C2S\\C(=C/c3cccc(Br)c3)\\C(=O)N2NC(=O)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3454347, "pref_name": "2-CHLORO-N-(2,2-DIMETHYLCHROMAN-8-YL)NICOTINAMIDE", "inchikey": "GSEVCIKMSORWJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN2O2/c1-17(2)9-8-11-5-3-7-13(14(11)22-17)20-16(21)12-6-4-10-19-15(12)18/h3-7,10H,8-9H2,1-2H3,(H,20,21)", "smiles": "CC1(C)CCc2cccc(NC(=O)c3cccnc3Cl)c2O1"}, {"compound_id": 3235652, "pref_name": "ETHYL 2,3-ANHYDRO-4,5-DIDEOXY-3-C-METHYLPENTONATE", "inchikey": "JOZYMCPJDYLLDD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c1-4-8(3)6(11-8)7(9)10-5-2/h6H,4-5H2,1-3H3", "smiles": "O=C(OCC)C1OC1(C)CC"}, {"compound_id": 3237051, "pref_name": "1-METHYLCYCLOHEPTAN-1-OL", "inchikey": "XFFKAYOHINCUNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-8(9)6-4-2-3-5-7-8/h9H,2-7H2,1H3", "smiles": "CC1(O)CCCCCC1"}, {"compound_id": 3237992, "pref_name": "MALONALDEHYDE", "inchikey": "WSMYVTOQOOLQHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2", "smiles": "O=CCC=O"}, {"compound_id": 3460167, "pref_name": "3-N-BENZYLTHIOCARBAMOYLAMINO-2,5-DIMETHYL-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "VRCJXPXDLSPUQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N5O2S2/c1-9-12-15(26-13(9)14(18)23)20-10(2)22(16(12)24)21-17(25)19-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,18,23)(H2,19,21,25)", "smiles": "CC1=Nc2sc(C(=O)N)c(C)c2C(=O)N1NC(=S)NCc3ccccc3"}, {"compound_id": 3430216, "pref_name": "ACETOPHENONE-THIOSEMICARBAZONE", "inchikey": "JMULZUQMMLAALR-XFFZJAGNSA-N", "inchi": "InChI=1S/C9H11N3S/c1-7(11-12-9(10)13)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,12,13)/b11-7-", "smiles": "C\\C(=N\\NC(=S)N)\\c1ccccc1"}, {"compound_id": 3212372, "pref_name": "1-[1-OXO-3-(2-PYRIDYLTHIO)PROPOXY]PYRROLIDINE-2,5-DIONE", "inchikey": "QMXCRMQIVATQMR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12N2O4S/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-9-3-1-2-7-13-9/h1-3,7H,4-6,8H2", "smiles": "O=C(ON1C(=O)CCC1=O)CCSC2=NC=CC=C2"}, {"compound_id": 3235135, "pref_name": "POLY[IMINO(1,6-DIOXO-1,6-HEXANEDIYL)IMINO-1,6-HEXANEDIYL]", "inchikey": "QDBQXOAICGSACD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24N2O2/c1-2-3-4-7-10-14-12(16)9-6-5-8-11(13)15/h2-10H2,1H3,(H2,13,15)(H,14,16)", "smiles": "CCCCCCNC(=O)CCCCC(N)=O"}, {"compound_id": 3194301, "pref_name": "AEROPLYSININ", "inchikey": "BGYNLOSBKBOJJD-IUCAKERBSA-N", "inchi": "InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3/t8-,9-/m0/s1", "smiles": "COC1=C([C@@H]([C@@](C=C1Br)(CC#N)O)O)Br"}, {"compound_id": 3229609, "pref_name": "2,3-DIMETHYLTHIOPHENE", "inchikey": "BZYUMXXOAYSFOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8S/c1-5-3-4-7-6(5)2/h3-4H,1-2H3", "smiles": "Cc1c(C)ccs1"}, {"compound_id": 3432122, "pref_name": "SID46501105 ", "inchikey": "JFXFWIPDKFOJSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30FN3O3S/c1-14(2)9-11-24-21(27)19-18(13-30-17-7-5-16(23)6-8-17)26-29-20(19)22(28)25-12-10-15(3)4/h5-8,14-15H,9-13H2,1-4H3,(H,24,27)(H,25,28)", "smiles": "CC(C)CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCC(C)C"}, {"compound_id": 3247735, "pref_name": "PHOSPHORIC TRICHLORIDE", "inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N", "inchi": "InChI=1S/Cl3OP/c1-5(2,3)4", "smiles": "ClP(Cl)(Cl)=O"}, {"compound_id": 2126672, "pref_name": "EZATIOSTAT HYDROCHLORIDE", "inchikey": "XJDYQYNYISTAMO-GFDYFVENSA-N", "inchi": "InChI=1S/C27H35N3O6S.ClH/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20;/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32);1H/t21-,22-,24+;/m0./s1", "smiles": "CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1.Cl"}, {"compound_id": 3260524, "pref_name": "TRIS(TERT-BUTYLPHENYL) PHOSPHATE", "inchikey": "SPUXJWDKFVXXBI-UHFFFAOYSA-N", "inchi": "InChI=1/C30H39O4P/c1-28(2,3)22-16-10-13-19-25(22)32-35(31,33-26-20-14-11-17-23(26)29(4,5)6)34-27-21-15-12-18-24(27)30(7,8)9/h10-21H,1-9H3", "smiles": "O=P(OC=1C=CC=CC1C(C)(C)C)(OC=2C=CC=CC2C(C)(C)C)OC=3C=CC=CC3C(C)(C)C"}, {"compound_id": 3246935, "pref_name": "ACETYLENIC CARBAMATE", "inchikey": "NBEALWAVEGMZQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO2/c1-2-22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)25-21(24)23-20-16-10-5-11-17-20/h1,3-4,6-9,12-15,20H,5,10-11,16-17H2,(H,23,24)", "smiles": "O=C(NC1CCCCC1)OC(C#C)(c2ccccc2)c3ccccc3"}, {"compound_id": 3235054, "pref_name": "N-(3-(DECYLAMINO)PROPYL)-D-GLUCONAMIDE", "inchikey": "URPLOWLZZQLZGJ-ZJPYXAASSA-N", "inchi": "InChI=1S/C19H40N2O6/c1-2-3-4-5-6-7-8-9-11-20-12-10-13-21-19(27)18(26)17(25)16(24)15(23)14-22/h15-18,20,22-26H,2-14H2,1H3,(H,21,27)/t15-,16+,17-,18-/m1/s1", "smiles": "CCCCCCCCCCNCCCNC(=O)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3255016, "pref_name": "MEDIBAZINE [INN:DCF]", "inchikey": "ORAUEDBBTFLQSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N2O2/c1-3-7-21(8-4-1)25(22-9-5-2-6-10-22)27-15-13-26(14-16-27)18-20-11-12-23-24(17-20)29-19-28-23/h1-12,17,25H,13-16,18-19H2", "smiles": "C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1cc2c(OCO2)cc1"}, {"compound_id": 3196714, "pref_name": "4-O-\u00df-D-GALACTOPYRANOSYL-A-D-GLUCOPYRANOSE", "inchikey": "GUBGYTABKSRVRQ-XLOQQCSPSA-N", "inchi": "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2", "smiles": "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3449209, "pref_name": "HYDANTOCIDIN", "inchikey": "RFZZKBWDDKMWNM-WVQVIYPNSA-N", "inchi": "InChI=1S/C7H10N2O6/c10-1-2-3(11)4(12)7(15-2)5(13)8-6(14)9-7/h2-4,10-12H,1H2,(H2,8,9,13,14)/t2-,3-,4-,7-/m1/s1", "smiles": "OC[C@H]1O[C@]2(NC(=O)NC2=O)[C@H](O)[C@@H]1O"}, {"compound_id": 3209574, "pref_name": "EPRISTERIDE", "inchikey": "VAPSMQAHNAZRKC-PQWRYPMOSA-N", "inchi": "InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1", "smiles": "CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O"}, {"compound_id": 3196124, "pref_name": "1-ETHYLPYRROLIDIN-2-YLMETHYLAMINE", "inchikey": "UNRBEYYLYRXYCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2/c1-2-9-5-3-4-7(9)6-8/h7H,2-6,8H2,1H3", "smiles": "CCN1CCCC1CN"}, {"compound_id": 3206179, "pref_name": "2-PROPENENITRILE, 3-[4-[ETHYL[2-[[(PHENYLAMINO)CARBONYL]OXY]ETHYL]AMINO]-2-METHYLPHENYL]-2-[(4-METHYLPHENYL)SULFONYL]-", "inchikey": "HMKGGKYUONJYEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29N3O4S/c1-4-31(16-17-35-28(32)30-24-8-6-5-7-9-24)25-13-12-23(22(3)18-25)19-27(20-29)36(33,34)26-14-10-21(2)11-15-26/h5-15,18-19H,4,16-17H2,1-3H3,(H,30,32)/b27-19-", "smiles": "CCN(CCOC(=O)Nc1ccccc1)c1ccc(/C=C(/C#N)S(=O)(=O)c2ccc(C)cc2)c(C)c1"}, {"compound_id": 3214607, "pref_name": "DICHLORO(1,4,5,6,7,7-HEXACHLORO-5-NORBORNEN-2-YL)METHYLSILANE", "inchikey": "PAWOGDFYAGUFBL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6Cl8Si/c9-3-4(10)6(12)2(7(13,14)17)1-5(3,11)8(6,15)16/h2H,1H2,17H3", "smiles": "ClC1=C(Cl)C2(Cl)C(CC1(Cl)C2(Cl)Cl)C(Cl)(Cl)[SiH3]"}, {"compound_id": 3454942, "pref_name": "(E)-2-(2-((4-CHLORO-3,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "ADTUABMHSPBNIR-RELWKKBWSA-N", "inchi": "InChI=1S/C19H21ClN2O3/c1-12-9-15(10-13(2)17(12)20)25-11-14-7-5-6-8-16(14)18(22-24-4)19(23)21-3/h5-10H,11H2,1-4H3,(H,21,23)/b22-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(C)c(Cl)c(C)c2"}, {"compound_id": 3234664, "pref_name": "3-METHYLBUTYL ISOBUTYRATE", "inchikey": "VFTGLSWXJMRZNB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3", "smiles": "O=C(OCCC(C)C)C(C)C"}, {"compound_id": 3234473, "pref_name": "(R)-1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTAN-6-ONE", "inchikey": "CCBAAZXPXFYPBE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3", "smiles": "O=C1CC2CCC1(OC2(C)C)C"}, {"compound_id": 3455612, "pref_name": "5-(3-GERANYLOXYPHENYL)-1-ISOPROPYLIMIDAZOLE", "inchikey": "LLBAIMWXOIDXGG-XDHOZWIPSA-N", "inchi": "InChI=1S/C22H30N2O/c1-17(2)8-6-9-19(5)12-13-25-21-11-7-10-20(14-21)22-15-23-16-24(22)18(3)4/h7-8,10-12,14-16,18H,6,9,13H2,1-5H3/b19-12+", "smiles": "CC(C)n1cncc1c2cccc(OC\\C=C(/C)\\CCC=C(C)C)c2"}, {"compound_id": 3224761, "pref_name": "2-(TRIFLUOROMETHOXY)BENZONITRILE", "inchikey": "ACNBBQGAWMHXLA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H", "smiles": "N#CC=1C=CC=CC1OC(F)(F)F"}, {"compound_id": 3457094, "pref_name": "2-(4-CHLOROPHENYL)-5-(PYRROLIDIN-1-YL)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "HTSCZGYXSINTHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN2S2/c16-13-5-3-12(4-6-13)15(11-17)19-9-14(10-20-15)18-7-1-2-8-18/h3-6,14H,1-2,7-10H2", "smiles": "Clc1ccc(cc1)C2(SCC(CS2)N3CCCC3)C#N"}, {"compound_id": 3244209, "pref_name": "TETRASODIUM 5-[[4-[[6-[[2-[(2-CARBOXYLATOPHENYL)AZO]-1,3-DIOXOBUTYL]AMINO]-2-HYDROXY-4-SULPHONATO-1-NAPHTHYL]AZO]-3-METHOXY-7-SULPHONATO-1-NAPHTHYL]AZO]SALICYLATE", "inchikey": "UAUWAILLMHXISG-UHFFFAOYSA-J", "inchi": "InChI=1/C39H29N7O15S2.4Na/c1-18(47)34(44-42-28-6-4-3-5-24(28)38(51)52)37(50)40-19-7-10-23-26(13-19)33(63(58,59)60)17-31(49)35(23)45-46-36-22-11-9-21(62(55,56)57)15-25(22)29(16-32(36)61-2)43-41-20-8-12-30(48)27(14-20)39(53)54;;;;/h3-17,34,48-49H,1-2H3,(H,40,50)(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C=1C=CC=CC1N=NC(C(=O)NC2=CC=C3C(N=NC=4C(OC)=CC(N=NC5=CC=C(O)C(=C5)C(=O)[O-])=C6C=C(C=CC46)S(=O)(=O)[O-])=C(O)C=C(C3=C2)S(=O)(=O)[O-])C(=O)C"}, {"compound_id": 3434247, "pref_name": "2-(3,4-DIFLUOROPHENYL)-5-(METHYLSULFONYL)-1,3,4-OXADIAZOLE", "inchikey": "QQRGKNHEPJDKIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6F2N2O3S/c1-17(14,15)9-13-12-8(16-9)5-2-3-6(10)7(11)4-5/h2-4H,1H3", "smiles": "CS(=O)(=O)c1oc(nn1)c2ccc(F)c(F)c2"}, {"compound_id": 3450001, "pref_name": "1-ACETOXY-4-MESITYL-2,2-DIMETHYL-5-OXO-2,5-DIHYDRO-1H-PYRROL-3-YL 3,3-DIMETHYLBUTANOATE", "inchikey": "WVJXTVXEJLIZOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31NO5/c1-13-10-14(2)18(15(3)11-13)19-20(28-17(26)12-22(5,6)7)23(8,9)24(21(19)27)29-16(4)25/h10-11H,12H2,1-9H3", "smiles": "CC(=O)ON1C(=O)C(=C(OC(=O)CC(C)(C)C)C1(C)C)c2c(C)cc(C)cc2C"}, {"compound_id": 3226196, "pref_name": "(2R,3R,4R,5S)-6-(7-CHLORO-5-METHYL-1,2,4,5-TETRAHYDRO-3-BENZAZEPINE-3-CARBONYL)OXY-3,4,5-TRIMETHYLOXANE-2-CARBOXYLIC ACID", "inchikey": "DGFKLWZCLRDMAF-IJQUCLSUSA-N", "inchi": "InChI=1S/C21H28ClNO5/c1-11-10-23(8-7-15-5-6-16(22)9-17(11)15)21(26)28-20-14(4)12(2)13(3)18(27-20)19(24)25/h5-6,9,11-14,18,20H,7-8,10H2,1-4H3,(H,24,25)/t11?,12-,13-,14+,18-,20?/m1/s1", "smiles": "CC1CN(CCc2ccc(cc12)Cl)C(=O)OC1[C@@H](C)[C@H](C)[C@@H](C)[C@H](C(=O)O)O1"}, {"compound_id": 3250973, "pref_name": "3-(3-(HEXYLTHIO)-1,2,5-THIADIAZOL-4-YL)-1,2,5,6-TETRAHYDRO-1-METHYLPYRIDINE", "inchikey": "XUHMGFKQBWZWPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N3S2/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3", "smiles": "CCCCCCSc1nsnc1C2=CCCN(C)C2"}, {"compound_id": 3225129, "pref_name": "TEPROTIDE", "inchikey": "UUUHXMGGBIUAPW-CSCXCSGISA-N", "inchi": "InChI=1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-23-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,78,79)(H4,55,56,57)/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]5CCC(=O)N5)C(=O)N6CCC[C@H]6C(=O)N7CCC[C@H]7C(O)=O"}, {"compound_id": 2320338, "pref_name": "OCTINOXATE", "inchikey": "YBGZDTIWKVFICR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3", "smiles": "CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1"}, {"compound_id": 3449705, "pref_name": "(6R)-3,7-DIMETHYL-7-HYDROXY-2-OCTEN-6-OLIDE", "inchikey": "ICSVRXLISHBJRU-MRVPVSSYSA-N", "inchi": "InChI=1S/C10H16O3/c1-7-4-5-8(10(2,3)12)13-9(11)6-7/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1", "smiles": "CC1=CC(=O)O[C@H](CC1)C(C)(C)O"}, {"compound_id": 3440176, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-(2-ETHOXYETHOXY)-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "YHAGMTMCUCFGED-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O4/c1-2-25-9-10-26-16-6-4-14(22(23)24)17-20(7-8-21(16)17)12-13-3-5-15(18)19-11-13/h3,5,11,16H,2,4,6-10,12H2,1H3", "smiles": "CCOCCOC1CCC(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3248736, "pref_name": "XANTHURENIC ACID", "inchikey": "FBZONXHGGPHHIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)", "smiles": "C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O"}, {"compound_id": 3248653, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 5 EO", "inchikey": "GJRLILIEBOVVOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O7/c1-3-4-5-6-7-8-9-10-11-12-14-27-16-18-29-20-22-31-23-21-30-19-17-28-15-13-24(25)26-2/h3-23H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3210027, "pref_name": "N-((TERT-BUTOXY)CARBONYL)-D-TRYPTOPHAN", "inchikey": "NFVNYBJCJGKVQK-CYBMUJFWSA-N", "inchi": "InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1", "smiles": "CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]"}, {"compound_id": 3200308, "pref_name": "NOMELIDINE", "inchikey": "AZFZKANGXPSDEA-NVNXTCNLSA-N", "inchi": "InChI=1S/C15H15BrN2/c1-17-10-8-15(13-3-2-9-18-11-13)12-4-6-14(16)7-5-12/h2-9,11,17H,10H2,1H3/b15-8-", "smiles": "CNC/C=C(/C1=CC=C(C=C1)Br)C2=CN=CC=C2"}, {"compound_id": 3255701, "pref_name": "3,3,5-TRIMETHYLCYCLOHEXYL BUTYRATE", "inchikey": "UIFRJGOCMUXTRV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-5-6-12(14)15-11-7-10(2)8-13(3,4)9-11/h10-11H,5-9H2,1-4H3", "smiles": "O=C(OC1CC(C)CC(C)(C)C1)CCC"}, {"compound_id": 3197530, "pref_name": "DIHYDROMORPHINE", "inchikey": "IJVCSMSMFSCRME-KBQPJGBKSA-N", "inchi": "InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1", "smiles": "CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@@H]4O)ccc5O"}, {"compound_id": 3235728, "pref_name": "N-DL-LEUCYLGLYCINE", "inchikey": "LESXFEZIFXFIQR-LURJTMIESA-N", "inchi": "InChI=1/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)", "smiles": "O=C(O)CNC(=O)C(N)CC(C)C"}, {"compound_id": 3234992, "pref_name": "1,2,4-TRIMETHYL-5-NITROBENZENE", "inchikey": "WILMQVBUVCETSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3", "smiles": "Cc1cc(C)c(C)cc1[N+](=O)[O-]"}, {"compound_id": 3444359, "pref_name": "(E)-1-(4-METHYLPHENYL)-2-(2-FLUOROPHENYL)-ETHENE", "inchikey": "BDKFDCFAMHRCPG-ZHACJKMWSA-N", "inchi": "InChI=1S/C15H13F/c1-12-6-8-13(9-7-12)10-11-14-4-2-3-5-15(14)16/h2-11H,1H3/b11-10+", "smiles": "Cc1ccc(\\C=C\\c2ccccc2F)cc1"}, {"compound_id": 3197758, "pref_name": "DICHLOROFLUOROMETHANESULPHENYL CHLORIDE", "inchikey": "KDRSHFSCTSFYGH-UHFFFAOYSA-N", "inchi": "InChI=1/CCl3FS/c2-1(3,5)6-4", "smiles": "FC(Cl)(Cl)SCl"}, {"compound_id": 3431217, "pref_name": "5-CHLORO-3-(4-CHLOROPHENYL)-2-(4-(METHYLSULFONYL)PHENYL)-1H-INDOLE", "inchikey": "HQPSGFHKIRELML-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15Cl2NO2S/c1-27(25,26)17-9-4-14(5-10-17)21-20(13-2-6-15(22)7-3-13)18-12-16(23)8-11-19(18)24-21/h2-12,24H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2[nH]c3ccc(Cl)cc3c2c4ccc(Cl)cc4"}, {"compound_id": 3450246, "pref_name": "N-TERT-BUTYL-3-(DIFLUOROMETHYL)-N'-(4-ETHYLBENZOYL)-5-METHYLBENZOHYDRAZIDE", "inchikey": "OCIRSXXHFHUKER-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26F2N2O2/c1-6-15-7-9-16(10-8-15)20(27)25-26(22(3,4)5)21(28)18-12-14(2)11-17(13-18)19(23)24/h7-13,19H,6H2,1-5H3,(H,25,27)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(c2)C(F)F)C(C)(C)C"}, {"compound_id": 3244387, "pref_name": "2-METHYL-3-NITROANILINE", "inchikey": "HFCFJYRLBAANKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3", "smiles": "Cc1c(N)cccc1[N+]([O-])=O"}, {"compound_id": 3220994, "pref_name": "HYDROCORTISONE 21-(SODIUM 3-SULPHONATOBENZOATE)", "inchikey": "XGCAQYZQAVKKHC-UHFFFAOYSA-M", "inchi": "InChI=1/C28H34O9S.Na/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36;/h3-5,12-13,20-22,24,30,33H,6-11,14-15H2,1-2H3,(H,34,35,36);/q;+1/p-1/rC28H33NaO9S/c1-26-10-8-18(30)13-17(26)6-7-20-21-9-11-28(34,27(21,2)14-22(31)24(20)26)23(32)15-37-25(33)16-4-3-5-19(12-16)39(35,36)38-29/h3-5,12-13,20-22,24,31,34H,6-11,14-15H2,1-2H3", "smiles": "CC12CCC(=O)C=C1CCC3C4CCC(O)(C(=O)COC(=O)c5cccc(c5)S(=O)(=O)O[Na])C4(C)CC(O)C23"}, {"compound_id": 3243269, "pref_name": "2-IMIDAZOLIDINETHIONE, 1,1'-[1,4-PIPERAZINEDIYLBIS(METHYLENE)]BIS-", "inchikey": "TZPIFQGYUOKWNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N6S2/c19-11-13-1-3-17(11)9-15-5-7-16(8-6-15)10-18-4-2-14-12(18)20/h1-10H2,(H,13,19)(H,14,20)", "smiles": "S=C1NCCN1CN1CCN(CN2CCNC2=S)CC1"}, {"compound_id": 3239514, "pref_name": "ALLYL(3-AMINOPROPYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "VIRJQDGMPFQQHS-UHFFFAOYSA-M", "inchi": "InChI=1/C8H19N2.ClH/c1-4-7-10(2,3)8-5-6-9;/h4H,1,5-9H2,2-3H3;1H/q+1;/p-1", "smiles": "[Cl-].C=CC[N+](C)(C)CCCN"}, {"compound_id": 3460338, "pref_name": "3-(3-BENZYL-4-OXOTHIAZOLIDIN-2-YLIDENEAMINO)-2,5-DIMETHYL-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "OTQMODVASLUADN-QOCHGBHMSA-N", "inchi": "InChI=1S/C19H17N5O3S2/c1-10-14-17(29-15(10)16(20)26)21-11(2)24(18(14)27)22-19-23(13(25)9-28-19)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H2,20,26)/b22-19-", "smiles": "CC1=Nc2sc(C(=O)N)c(C)c2C(=O)N1\\N=C\\3/SCC(=O)N3Cc4ccccc4"}, {"compound_id": 3437690, "pref_name": "6-[(5-METHYL-1H-BENZO[D]IMIDAZOL-2-YL THIO)METHYL]-N2-PHENYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "MOOFXGKTOWNVRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N7S/c1-11-7-8-13-14(9-11)22-18(21-13)26-10-15-23-16(19)25-17(24-15)20-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,21,22)(H3,19,20,23,24,25)", "smiles": "Cc1ccc2[nH]c(SCc3nc(N)nc(Nc4ccccc4)n3)nc2c1"}, {"compound_id": 3228023, "pref_name": "PYRIMIDINE-5-CARBOXYLIC ACID", "inchikey": "IIVUJUOJERNGQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2O2/c8-5(9)4-1-6-3-7-2-4/h1-3H,(H,8,9)", "smiles": "OC(=O)c1cncnc1"}, {"compound_id": 3230091, "pref_name": "2-AMINO-2-INDANCARBOXYLIC ACID", "inchikey": "UHQFXIWMAQOCAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c11-10(9(12)13)5-7-3-1-2-4-8(7)6-10/h1-4H,5-6,11H2,(H,12,13)", "smiles": "C1C2=CC=CC=C2CC1(C(=O)O)N"}, {"compound_id": 3215669, "pref_name": "5'-URIDYLIC ACID", "inchikey": "DJJCXFVJDGTHFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)", "smiles": "OC1C(COP(O)(O)=O)OC(C1O)n1ccc(=O)[nH]c1=O"}, {"compound_id": 2128030, "pref_name": "RESATORVID", "inchikey": "LEEIJTHMHDMWLJ-CQSZACIVSA-N", "inchi": "InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1", "smiles": "CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl"}, {"compound_id": 2324041, "pref_name": "TOLUDESVENLAFAXINE", "inchikey": "QKYBZJLEMOZFFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3", "smiles": "Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1"}, {"compound_id": 3255879, "pref_name": "DISODIUM 1-[[[1,1'-BIPHENYL]-4-YLCARBONYL]AMINO]ANTHRACENE-9,10-DIYL DISULPHATE", "inchikey": "HQEPXGMRHLRSMK-UHFFFAOYSA-L", "inchi": "InChI=1/C27H19NO9S2.2Na/c29-27(19-15-13-18(14-16-19)17-7-2-1-3-8-17)28-23-12-6-11-22-24(23)26(37-39(33,34)35)21-10-5-4-9-20(21)25(22)36-38(30,31)32;;/h1-16H,(H,28,29)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=CC2=C(OS(=O)(=O)[O-])C=3C=CC=CC3C(OS(=O)(=O)[O-])=C12)C=4C=CC(=CC4)C=5C=CC=CC5"}, {"compound_id": 3441749, "pref_name": "2,3-DICHLOROPHENYLAMINOMETHYLENEBISPHOSPHONIC ACID", "inchikey": "MHZIAHXWTPYINE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9Cl2NO6P2/c8-4-2-1-3-5(6(4)9)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)", "smiles": "OP(=O)(O)C(Nc1cccc(Cl)c1Cl)P(=O)(O)O"}, {"compound_id": 3217477, "pref_name": "ETHENE-1,1-DIAMINE, 2-NITRO-", "inchikey": "QPRATAOCXWOIPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5N3O2/c3-2(4)1-5(6)7/h1H,3-4H2", "smiles": "NC(N)=C[N+]([O-])=O"}, {"compound_id": 3249280, "pref_name": "3-CYCLOHEXYLAMINOPROPIONONITRILE", "inchikey": "OLUJYRYCQHJDKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2/c10-7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-6,8H2", "smiles": "N#CCCNC1CCCCC1"}, {"compound_id": 3237821, "pref_name": "3-[[2,2'-DIMETHYL-4'-[[4-[[(P-TOLYL)SULPHONYL]OXY]PHENYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "YSHSHWHUIBZXKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C37H30N4O10S3/c1-22-4-12-30(13-5-22)54(49,50)51-29-10-6-26(7-11-29)38-39-27-8-15-32(23(2)18-27)33-16-9-28(19-24(33)3)40-41-36-35(53(46,47)48)21-25-20-31(52(43,44)45)14-17-34(25)37(36)42/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48)", "smiles": "O=S(=O)(Oc1ccc(cc1)N=Nc2cc(C)c(cc2)c5ccc(N=Nc4c(cc3cc(ccc3c4O)S(O)(=O)=O)S(O)(=O)=O)cc5C)c6ccc(C)cc6"}, {"compound_id": 3200265, "pref_name": "METHYL 5-MESYL-O-ANISATE", "inchikey": "DSRPTFIZJVCPPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O5S/c1-14-9-5-4-7(16(3,12)13)6-8(9)10(11)15-2/h4-6H,1-3H3", "smiles": "COC(=O)c1c(OC)ccc(c1)S(=O)(=O)C"}, {"compound_id": 3248660, "pref_name": "2-AMINO-6-BROMOPYRIDINE", "inchikey": "BKLJUYPLUWUEOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5BrN2/c6-4-2-1-3-5(7)8-4/h1-3H,(H2,7,8)", "smiles": "Nc1cccc(Br)[nH+]1"}, {"compound_id": 3443288, "pref_name": "RAC-3-BENZYL-5-METHYL-2-(4-METHYLSUFONYLPHENYL)-1,3-OXAZOLIDINE 4(5H)-ONE", "inchikey": "WXGTUKOVZBLJQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO4S/c1-13-17(20)19(12-14-6-4-3-5-7-14)18(23-13)15-8-10-16(11-9-15)24(2,21)22/h3-11,13,18H,12H2,1-2H3", "smiles": "CC1OC(N(Cc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3195526, "pref_name": "KRYPTOPYRROLE", "inchikey": "ZEBBLOXDLGIMEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3", "smiles": "CCc1c(C)[nH]cc1C"}, {"compound_id": 3438161, "pref_name": "N-ISOPROPYL-3-NITROIMIDAZO[1,2-A]PYRIDIN-2-AMINE", "inchikey": "FELKWCNZOXAFHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O2/c1-7(2)11-9-10(14(15)16)13-6-4-3-5-8(13)12-9/h3-7,11H,1-2H3", "smiles": "CC(C)Nc1nc2ccccn2c1[N+](=O)[O-]"}, {"compound_id": 3199076, "pref_name": "TP_2502", "inchikey": "IZRHVWHBUXSLGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12Cl6O4/c14-9-10(15)12(17)6(2-4-8(22)23)5(1-3-7(20)21)11(9,16)13(12,18)19/h5-6H,1-4H2,(H,20,21)(H,22,23)", "smiles": "OC(=O)CCC1C(CCC(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl"}, {"compound_id": 3193890, "pref_name": "DANSYL HYDRAZINE", "inchikey": "KPQYDVAFRDWIBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O2S/c1-15(2)11-7-3-6-10-9(11)5-4-8-12(10)18(16,17)14-13/h3-8,14H,13H2,1-2H3", "smiles": "CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NN"}, {"compound_id": 3452358, "pref_name": "4-(CYCLOPENTYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "NPDLABKKGLUJJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c17-14-9-13(16-10-5-1-2-6-10)11-7-3-4-8-12(11)15(14)18/h3-4,7-9H,1-2,5-6H2", "smiles": "O=C1C=C(N=C2CCCC2)c3ccccc3C1=O"}, {"compound_id": 3223919, "pref_name": "FAMPROFAZONE", "inchikey": "GNUXVOXXWGNPIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3", "smiles": "CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O"}, {"compound_id": 2320549, "pref_name": "TERODILINE HYDROCHLORIDE", "inchikey": "RNGHAJVBYQPLAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N.ClH/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,16,19,21H,15H2,1-4H3;1H", "smiles": "CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C.Cl"}, {"compound_id": 3260225, "pref_name": "5,8,13,13A-TETRAHYDRO-9,10-DIMETHOXY-6H-BENZO[G]BENZO-1,3-DIOXOLO[5,6-A]QUINOLIZINE", "inchikey": "VZTUIEROBZXUFA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3", "smiles": "COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC"}, {"compound_id": 3192919, "pref_name": "DIMETHYL (DIMETHOXYPHOSPHINYL)SUCCINATE", "inchikey": "LGAMILCIMHCDPT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15O7P/c1-12-7(9)5-6(8(10)13-2)16(11,14-3)15-4/h6H,5H2,1-4H3", "smiles": "O=C(OC)CC(C(=O)OC)P(=O)(OC)OC"}, {"compound_id": 3231706, "pref_name": "6-HYDROXY-4(1H)-PYRIMIDINONE", "inchikey": "DUFGYCAXVIUXIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)", "smiles": "Oc1cc(=O)[nH]cn1"}, {"compound_id": 3216361, "pref_name": "(PERFLUORODODECYL)ETHYL METHACRYLATE", "inchikey": "LFEGLDRNIDJMKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H9F25O2/c1-5(2)6(44)45-4-3-7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)43/h1,3-4H2,2H3", "smiles": "C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C"}, {"compound_id": 3230254, "pref_name": "1,6-HEXANEDIAMINE, N-BUTYL-", "inchikey": "IQDWESONKRVAER-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2/c1-2-3-9-12-10-7-5-4-6-8-11/h12H,2-11H2,1H3", "smiles": "CCCCNCCCCCCN"}, {"compound_id": 3252103, "pref_name": "PROSULPRIDE", "inchikey": "SZEAUPPGLDXGJG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H25N3O4S/c1-3-8-19-9-4-5-12(19)11-18-16(20)14-10-13(24(17,21)22)6-7-15(14)23-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,18,20)(H2,17,21,22)", "smiles": "O=C(NCC1N(CCC)CCC1)C2=CC(=CC=C2OC)S(=O)(=O)N"}, {"compound_id": 3255372, "pref_name": "3-OXO-2-PENTYLCYCLOPENTANEACETIC ACID", "inchikey": "PQEYTAGBXNEUQL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)", "smiles": "O=C(O)CC1CCC(=O)C1CCCCC"}, {"compound_id": 3261784, "pref_name": "ISOQUINOLINE-1-CARBOXYLIC ACID", "inchikey": "XAAKCCMYRKZRAK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)", "smiles": "O=C(O)C1=NC=CC=2C=CC=CC21"}, {"compound_id": 3451856, "pref_name": "3-CHLORO-1-{2-[4-(CHLOROACETYL)PIPERAZIN-1-YL]ETHYL}-4-(3-HYDROXY-4-METHOXYPHENYL)AZETIDIN-2-ONE", "inchikey": "TVZDRBHKIVGOEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23Cl2N3O4/c1-27-14-3-2-12(10-13(14)24)17-16(20)18(26)23(17)9-6-21-4-7-22(8-5-21)15(25)11-19/h2-3,10,16-17,24H,4-9,11H2,1H3", "smiles": "COc1ccc(cc1O)C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl"}, {"compound_id": 3248679, "pref_name": "[R-(R*,R*)]-2-[(DICHLOROACETYL)AMINO]-3-HYDROXY-3-[4-(METHYLSULPHONYL)PHENYL]PROPYL PALMITATE", "inchikey": "MYPUUWZQHGIRSY-UHFFFAOYSA-N", "inchi": "InChI=1/C28H45Cl2NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(32)37-21-24(31-28(34)27(29)30)26(33)22-17-19-23(20-18-22)38(2,35)36/h17-20,24,26-27,33H,3-16,21H2,1-2H3,(H,31,34)", "smiles": "O=C(OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)S(=O)(=O)C)CCCCCCCCCCCCCCC"}, {"compound_id": 2124965, "pref_name": "PHENPROCOUMON", "inchikey": "DQDAYGNAKTZFIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3", "smiles": "CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O"}, {"compound_id": 3207818, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-NONYL-", "inchikey": "REDSMJNHKIHBTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N/c1-2-3-4-5-6-7-8-9-19-10-14-21(15-11-19)22-16-12-20(18-23)13-17-22/h10-17H,2-9H2,1H3", "smiles": "CCCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3448722, "pref_name": "1,1'-(1,2-DITHIANE-3,6-DIYL)BIS(N,N-DIMETHYLMETHANAMINE)OXALATE", "inchikey": "QGKBOTRUWZBUMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N2S2.C2H2O4/c1-11(2)7-9-5-6-10(14-13-9)8-12(3)4;3-1(4)2(5)6/h9-10H,5-8H2,1-4H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CC1CCC(CN(C)C)SS1.OC(=O)C(=O)O"}, {"compound_id": 3237579, "pref_name": "4-[4-[4-(HYDROXYDIPHENYLMETHYL)-1-PIPERIDINYL]-1-OXOBUTYL]-\u00ce\u00b1,\u00ce\u00b1-DIMETHYL-ETHYL ESTER BENZENEACETIC ACID", "inchikey": "WUWWDNWDODGALA-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H41NO4/c1-4-39-32(37)33(2,3)27-19-17-26(18-20-27)31(36)16-11-23-35-24-21-30(22-25-35)34(38,28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-15,17-20,30,38H,4,11,16,21-25H2,1-3H3", "smiles": "CCOC(=O)C(C)(C)c1ccc(cc1)C(=O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3252358, "pref_name": "1-(2-HYDROXYETHYL)-3-(TETRADECENYL)PYRROLIDINE-2,5-DIONE", "inchikey": "IZWYOWSXBHHHGW-UHFFFAOYSA-N", "inchi": "InChI=1/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-17-19(23)21(15-16-22)20(18)24/h13-14,18,22H,2-12,15-17H2,1H3", "smiles": "O=C1N(C(=O)C(C=CCCCCCCCCCCCC)C1)CCO"}, {"compound_id": 3434386, "pref_name": "(3S,7R,8AR)-3-BENZYL-7-HYDROXYHEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE", "inchikey": "PYQJYHACQOBZLF-GRYCIOLGSA-N", "inchi": "InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18)/t10-,11+,12-/m1/s1", "smiles": "O[C@@H]1C[C@H]2N(C1)C(=O)[C@H](Cc3ccccc3)NC2=O"}, {"compound_id": 3231222, "pref_name": "3-\u00df,21-DIHYDROXYPREGN-5-EN-20-ONE 21-ACETATE", "inchikey": "MDJRZSNPHZEMJH-MTMZYOSNSA-N", "inchi": "InChI=1/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3", "smiles": "O=C(OCC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C"}, {"compound_id": 3443885, "pref_name": "1,2-DIHYDRO-6-(4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-2-OXO-4-(THIOPHEN-2-YL)PYRIDINE-3-CARBONITRILE", "inchikey": "JRCSJQOZKXSHSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O2S/c1-11(2)13-8-14(12(3)7-18(13)23)17-9-15(19-5-4-6-25-19)16(10-21)20(24)22-17/h4-9,11,23H,1-3H3,(H,22,24)", "smiles": "CC(C)c1cc(C2=CC(=C(C#N)C(=O)N2)c3cccs3)c(C)cc1O"}, {"compound_id": 3431055, "pref_name": "1-(2,6-DIFLUOROBENZYL)-6-(TRIFLUOROMETHYL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE ", "inchikey": "MSZLRJMCIIYHJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F5N2O/c16-10-2-1-3-11(17)9(10)7-22-13-6-8(15(18,19)20)4-5-12(13)21-14(22)23/h1-6H,7H2,(H,21,23)", "smiles": "Fc1cccc(F)c1CN2C(=O)Nc3ccc(cc23)C(F)(F)F"}, {"compound_id": 2127811, "pref_name": "PHENCYNONATE HYDROCHLORIDE", "inchikey": "AUKYHFFECJXLHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO3.ClH/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18;/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3;1H", "smiles": "CN1CC2CCCC(C1)C2OC(=O)C(O)(c1ccccc1)C1CCCC1.Cl"}, {"compound_id": 3441649, "pref_name": "4-ETHYL-BENZENESULFONIC ACID 2-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER", "inchikey": "LBOHCBVKIQDTTH-HUOLIWOMSA-N", "inchi": "InChI=1S/C37H35ClO11S/c1-5-21-10-12-24(13-11-21)50(40,41)49-28-9-7-6-8-22(28)18-45-34-26-17-30-29(47-20-48-30)16-25(26)33(37(38)27(34)19-46-36(37)39)23-14-31(42-2)35(44-4)32(15-23)43-3/h6-17,27,33-34H,5,18-20H2,1-4H3/t27-,33-,34+,37-/m1/s1", "smiles": "CCc1ccc(cc1)S(=O)(=O)Oc2ccccc2CO[C@@H]3[C@H]4COC(=O)[C@]4(Cl)[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36"}, {"compound_id": 3204736, "pref_name": "2,2',4,6'-TETRABROMOBIPHENYL", "inchikey": "HFDOVSPQVPECFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-7-4-5-8(11(16)6-7)12-9(14)2-1-3-10(12)15/h1-6H", "smiles": "BrC1=CC=C(C(Br)=C1)C1=C(Br)C=CC=C1Br;Brc1ccc(c(Br)c1)c2c(Br)cccc2Br"}, {"compound_id": 3460123, "pref_name": "1-(2-MERCAPTO-5-(4-NITROPHENYL)-1H-IMIDAZOL-1-YL)-3-P-TOLYLTHIOUREA", "inchikey": "XWVYSLPZNFISSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N5O2S2/c1-11-2-6-13(7-3-11)19-16(25)20-21-15(10-18-17(21)26)12-4-8-14(9-5-12)22(23)24/h2-10H,1H3,(H,18,26)(H2,19,20,25)", "smiles": "Cc1ccc(NC(=S)Nn2c(S)ncc2c3ccc(cc3)[N+](=O)[O-])cc1"}, {"compound_id": 2127477, "pref_name": "NALOXEGOL", "inchikey": "XNKCCCKFOQNXKV-ZRSCBOBOSA-N", "inchi": "InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1", "smiles": "C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5"}, {"compound_id": 3200371, "pref_name": "4-(3-PHENYLPROPYL)PYRIDIN-2-AMINE", "inchikey": "KPQUJNDMWHPOOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c15-14-11-13(9-10-16-14)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2,(H2,15,16)", "smiles": "Nc1nccc(CCCc2ccccc2)c1"}, {"compound_id": 3451860, "pref_name": "3-CHLORO-1-{2-[4-(CHLOROACETYL)PIPERAZIN-1-YL]ETHYL}-4-PHENYLAZETIDIN-2-ONE", "inchikey": "RDGRTFVZSNXATQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21Cl2N3O2/c18-12-14(23)21-9-6-20(7-10-21)8-11-22-16(15(19)17(22)24)13-4-2-1-3-5-13/h1-5,15-16H,6-12H2", "smiles": "ClCC(=O)N1CCN(CCN2C(C(Cl)C2=O)c3ccccc3)CC1"}, {"compound_id": 3427590, "pref_name": "(S)-2-METHYL-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-2-PHENOXY-PROPIONIC ACID ", "inchikey": "JSTSZHVRXHMZQK-NDEPHWFRSA-N", "inchi": "InChI=1S/C28H27NO5/c1-20-25(29-26(33-20)22-9-5-3-6-10-22)17-18-32-23-15-13-21(14-16-23)19-28(2,27(30)31)34-24-11-7-4-8-12-24/h3-16H,17-19H2,1-2H3,(H,30,31)/t28-/m0/s1", "smiles": "Cc1oc(nc1CCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)O)cc2)c4ccccc4"}, {"compound_id": 3223190, "pref_name": "3-(2,2-DIMETHYL-3-((2-METHYL-1-OXOALLYL)OXY)-1-OXOPROPOXY)-2,2-DIMETHYLPROPYL METHACRYLATE", "inchikey": "YGXCIBYSZZKUKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O6/c1-12(2)14(19)22-9-17(5,6)10-24-16(21)18(7,8)11-23-15(20)13(3)4/h1,3,9-11H2,2,4-8H3", "smiles": "CC(=C)C(=O)OCC(C)(C)COC(=O)C(C)(C)COC(=O)C(=C)C"}, {"compound_id": 3429228, "pref_name": "4-(5-BROMO-NAPHTHALEN-2-YLMETHYL)-5-PIPERIDIN-4-YL-ISOXAZOL-3-OL ", "inchikey": "VFQHLLZSHFAEKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19BrN2O2/c20-17-3-1-2-14-10-12(4-5-15(14)17)11-16-18(24-22-19(16)23)13-6-8-21-9-7-13/h1-5,10,13,21H,6-9,11H2,(H,22,23)", "smiles": "Oc1noc(C2CCNCC2)c1Cc3ccc4c(Br)cccc4c3"}, {"compound_id": 3218832, "pref_name": "2-PHENYLPROPIONALDEHYDE OXIME", "inchikey": "SETWHVMVMWYJQA-JXMROGBWSA-N", "inchi": "InChI=1/C9H11NO/c1-8(7-10-11)9-5-3-2-4-6-9/h2-8,11H,1H3", "smiles": "ON=CC(C=1C=CC=CC1)C"}, {"compound_id": 3428586, "pref_name": "3,4-BIS(4-HYDROXYPHENYL)BUTAN-2-ONE ", "inchikey": "SSYAINNHVLTWEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O3/c1-11(17)16(13-4-8-15(19)9-5-13)10-12-2-6-14(18)7-3-12/h2-9,16,18-19H,10H2,1H3", "smiles": "CC(=O)C(Cc1ccc(O)cc1)c2ccc(O)cc2"}, {"compound_id": 3232569, "pref_name": "QUINCONAZOLE", "inchikey": "OVFHHJZHXHZIHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Cl2N5O/c17-10-5-6-14(12(18)7-10)23-15(24)11-3-1-2-4-13(11)21-16(23)22-9-19-8-20-22/h1-9H", "smiles": "Clc1ccc(N2C(=O)c3ccccc3N=C2n4cncn4)c(Cl)c1"}, {"compound_id": 3211683, "pref_name": "VANILLIC ACID", "inchikey": "WKOLLVMJNQIZCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)", "smiles": "COc1cc(C(=O)O)ccc1O"}, {"compound_id": 3255236, "pref_name": "ETHYL 3-NITRO-4-AMINOBENZOATE", "inchikey": "HPCYANYWTUCLMH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10N2O4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2,10H2,1H3", "smiles": "O=C(OCC)C1=CC=C(N)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3204730, "pref_name": "FENPERATE", "inchikey": "VTBDTEWGXPOCSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31NO4/c1-21(27)30-25(19-22-11-5-2-6-12-22,20-23-13-7-3-8-14-23)24(28)29-18-17-26-15-9-4-10-16-26/h2-3,5-8,11-14H,4,9-10,15-20H2,1H3", "smiles": "CC(=O)OC(Cc1ccccc1)(Cc2ccccc2)C(=O)OCCN3CCCCC3"}, {"compound_id": 3240800, "pref_name": "S-PROPYL HEXAHYDRO-1H-AZEPINE-1-CARBOTHIOATE", "inchikey": "CCHAJHCNTVMJPW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19NOS/c1-2-9-13-10(12)11-7-5-3-4-6-8-11/h2-9H2,1H3", "smiles": "O=C(SCCC)N1CCCCCC1"}, {"compound_id": 3227569, 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"LXBHJKLUEUFFOS-UHFFFAOYSA-L", "inchi": "InChI=1/C29H23N5O7S2.2Na/c1-18-15-23(11-14-26(18)33-31-21-9-12-24(13-10-21)42(36,37)38)32-34-28-27(43(39,40)41)16-19-7-8-22(17-25(19)29(28)35)30-20-5-3-2-4-6-20;;/h2-17,30,35H,1H3,(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=C(O)C4=CC(=CC=C4C=C3S(=O)(=O)[O-])NC=5C=CC=CC5)C=C2C)C=C1"}, {"compound_id": 3215198, "pref_name": "DIETHYL (3-AMINOPROPYL)PHOSPHONATE", "inchikey": "DQORFBNFNLHVIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18NO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-8H2,1-2H3", "smiles": "CCOP(=O)(CCCN)OCC"}, {"compound_id": 3433664, "pref_name": "4-CHLORO-N-(2-METHYL-16-OXOOXACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "MMEHYFIJEKBSMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34ClNO4S/c1-18-12-15-20(24-29(26,27)21-16-13-19(23)14-17-21)10-8-6-4-2-3-5-7-9-11-22(25)28-18/h13-14,16-18,20,24H,2-12,15H2,1H3", "smiles": "CC1CCC(CCCCCCCCCCC(=O)O1)NS(=O)(=O)c2ccc(Cl)cc2"}, {"compound_id": 3207420, "pref_name": "4,5-DIHYDRO-4-METHYL-2-PHENYL-1H-IMIDAZOLE", "inchikey": "JJUVAPMVTXLLFR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12N2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)", "smiles": "N1=C(NCC1C)C=2C=CC=CC2"}, {"compound_id": 3194607, "pref_name": "1,5-NAPHTHALENE DIISOCYANATE", "inchikey": "SBJCUZQNHOLYMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H", "smiles": "O=C=Nc1cccc2c(cccc12)N=C=O"}, {"compound_id": 2125488, "pref_name": "TOLTERODINE TARTRATE", "inchikey": "TWHNMSJGYKMTRB-VEIFNGETSA-N", "inchi": "InChI=1S/C22H31NO.C4H6O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-;/m1./s1", "smiles": "Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3245189, "pref_name": "BENORTERONE", "inchikey": "RQETXCPBBLHUIB-LSBHQGNTSA-N", "inchi": "InChI=1S/C19H28O2/c1-17-7-4-13(20)10-12(17)11-14-15(17)5-8-18(2)16(14)6-9-19(18,3)21/h10,14-16,21H,4-9,11H2,1-3H3/t14?,15-,16-,17?,18?,19-/m0/s1", "smiles": "C[C@]1(O)CC[C@H]2C3CC4=CC(=O)CCC4(C)[C@H]3CCC12C"}, {"compound_id": 3211618, "pref_name": "METHYL 2,3-DIHYDRO-3-(PHENYLMETHYL)-2-THIOXO-1H-IMIDAZOLE-4-CARBOXYLATE", "inchikey": "FWTOEPHWNFXPPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2S/c1-16-11(15)10-7-13-12(17)14(10)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,17)", "smiles": "COC(=O)c1c[nH]c(=S)n1Cc1ccccc1"}, {"compound_id": 2127115, "pref_name": "LACIDIPINE", "inchikey": "GKQPCPXONLDCMU-CCEZHUSRSA-N", "inchi": "InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+", "smiles": "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C"}, {"compound_id": 3448533, "pref_name": "3-METHYL-4-PROPYLFURAN-2,5-DIONE", "inchikey": "YYKCBSMIPLOYJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-3-4-6-5(2)7(9)11-8(6)10/h3-4H2,1-2H3", "smiles": "CCCC1=C(C)C(=O)OC1=O"}, {"compound_id": 3224870, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 2-[BIS(2-HYDROXYETHYL)AMINO]ETHYL ESTER", "inchikey": "FTJUZCBLWZLXFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)29-23-20-25(18-21-26)19-22-27/h9-10,26-27H,2-8,11-23H2,1H3/b10-9-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OCCN(CCO)CCO"}, {"compound_id": 3454299, "pref_name": "9-CARBOXY-4-(HYDROXYIMINO)-2-METHYLNONAN-3-AMINIUM CHLORIDE", "inchikey": "IXONTZXAWZYYQG-KJEVSKRMSA-N", "inchi": "InChI=1S/C11H22N2O3.ClH/c1-8(2)11(12)9(13-16)6-4-3-5-7-10(14)15;/h8,11,16H,3-7,12H2,1-2H3,(H,14,15);1H/b13-9+;", "smiles": "Cl.CC(C)C(N)\\C(=N\\O)\\CCCCCC(=O)O"}, {"compound_id": 3229670, "pref_name": "FAMCICLOVIR", "inchikey": "GGXKWVWZWMLJEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)", "smiles": "CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(C)=O"}, {"compound_id": 3214290, "pref_name": "DEMETON-O-METHYL SULFONE", "inchikey": "UQNYAMFNNOTGCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15O5PS2/c1-4-14(7,8)6-5-11-12(13,9-2)10-3/h4-6H2,1-3H3", "smiles": "CC[S](=O)(=O)CCO[P](=S)(OC)OC"}, {"compound_id": 3442040, "pref_name": "3-(HYDROXY(4-METHOXYPHENYL)METHYLENE)-1-ISOPROPYL-5-METHYLPYRROLIDINE-2,4-DIONE", "inchikey": "LLAVPCSTRSKCQQ-SQFISAMPSA-N", "inchi": "InChI=1S/C16H19NO4/c1-9(2)17-10(3)14(18)13(16(17)20)15(19)11-5-7-12(21-4)8-6-11/h5-10,19H,1-4H3/b15-13-", "smiles": "COc1ccc(cc1)\\C(=C\\2/C(=O)C(C)N(C(C)C)C2=O)\\O"}, {"compound_id": 3459195, "pref_name": "1-(3-IMIDAZOL-1-YL-PROPYL)-PIPERAZINE-2,6-DIONE", "inchikey": "QKVGTOJHPBKYIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O2/c15-9-6-12-7-10(16)14(9)4-1-3-13-5-2-11-8-13/h2,5,8,12H,1,3-4,6-7H2", "smiles": "O=C1CNCC(=O)N1CCCn2ccnc2"}, {"compound_id": 3257140, "pref_name": "SODIUM 1-AMINOETHANESULPHONATE", "inchikey": "NSFYPZRDTCJZAS-UHFFFAOYSA-M", "inchi": "InChI=1/C2H7NO3S.Na/c1-2(3)7(4,5)6;/h2H,3H2,1H3,(H,4,5,6);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C(N)C"}, {"compound_id": 3258926, "pref_name": "2-HYDROXYCARBAZOLE", "inchikey": "GWPGDZPXOZATKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO/c14-8-5-6-10-9-3-1-2-4-11(9)13-12(10)7-8/h1-7,13-14H", "smiles": "Oc1ccc2c([nH]c3c2cccc3)c1"}, {"compound_id": 3249773, "pref_name": "4-[[1,3-DIHYDRO-6-METHYL-4-BENZYLFURO[3,4-C]PYRIDIN-7-YL]OXY]-N-(ISOPROPYL)BUTYLAMINE DIHYDROCHLORIDE", "inchikey": "MKTACNXFWOOJBX-UHFFFAOYSA-N", "inchi": "InChI=1/C22H30N2O2.2ClH/c1-16(2)23-11-7-8-12-26-22-17(3)24-21(19-14-25-15-20(19)22)13-18-9-5-4-6-10-18;;/h4-6,9-10,16,23H,7-8,11-15H2,1-3H3;2*1H", "smiles": "Cl.Cl.N=1C(=C(OCCCCNC(C)C)C2=C(C1CC=3C=CC=CC3)COC2)C"}, {"compound_id": 3457924, "pref_name": "DIHYDROJERVINE", "inchikey": "YQGYDJYDIWCHOB-YPPUOXSUSA-N", "inchi": "InChI=1S/C27H41NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h14,16-21,23-24,28-29H,5-13H2,1-4H3/t14-,16+,17-,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1", "smiles": "C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C(=O)C4=C3C)[C@@H]2C"}, {"compound_id": 3243273, "pref_name": "AMINES, C16-22-ALKYL", "inchikey": "INAMEDPXUAWNKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCN"}, {"compound_id": 3451747, "pref_name": "N-CYCLOHEXYL-6-METHYL-2-OXO-4-PHENYL-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "PANXSNHKMXQEAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O2/c1-12-15(17(22)20-14-10-6-3-7-11-14)16(21-18(23)19-12)13-8-4-2-5-9-13/h2,4-5,8-9,14,16H,3,6-7,10-11H2,1H3,(H,20,22)(H2,19,21,23)", "smiles": "CC1=C(C(NC(=O)N1)c2ccccc2)C(=O)NC3CCCCC3"}, {"compound_id": 3446903, "pref_name": "RS-TRANS-N-(4-CHLOROBENZYL)-4-IODO-N-ISOBUTYLPENT-2-ENAMIDE-(4-CHLOROBENZYL)-4-HYDROXY-N-(2-IODOPROPYL)PENT-2-ENAMIDE", "inchikey": "VSHWXNHAYGBHMS-RUDMXATFSA-N", "inchi": "InChI=1S/C16H21ClINO/c1-12(2)10-19(16(20)9-4-13(3)18)11-14-5-7-15(17)8-6-14/h4-9,12-13H,10-11H2,1-3H3/b9-4+", "smiles": "CC(C)CN(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(C)I"}, {"compound_id": 3428622, "pref_name": "3-(2,4-DICHLORO-PHENYL)-1-(2,4-DIMETHOXY-PHENYL)-PROPENONE ", "inchikey": "LDCOXBRRMMKHQS-XBXARRHUSA-N", "inchi": "InChI=1S/C17H14Cl2O3/c1-21-13-6-7-14(17(10-13)22-2)16(20)8-4-11-3-5-12(18)9-15(11)19/h3-10H,1-2H3/b8-4+", "smiles": "COc1ccc(C(=O)\\C=C\\c2ccc(Cl)cc2Cl)c(OC)c1"}, {"compound_id": 3230851, "pref_name": "PROPANOIC ACID, 3-ETHOXY-3-[(4-NITROPHENYL)IMINO]-, ETHYL ESTER", "inchikey": "ZJGJNPAVJZSQLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O5/c1-3-19-12(9-13(16)20-4-2)14-10-5-7-11(8-6-10)15(17)18/h5-8H,3-4,9H2,1-2H3/b14-12-", "smiles": "CCOC(=O)CC(=Nc1ccc(cc1)[N+](=O)[O-])OCC"}, {"compound_id": 3223561, "pref_name": "1-PENTADECENE", "inchikey": "PJLHTVIBELQURV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3", "smiles": "CCCCCCCCCCCCCC=C"}, {"compound_id": 3203755, "pref_name": "A-3-DIMETHYLBENZYL ALCOHOL", "inchikey": "SPNHUMWMKXWVIU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O/c1-7-4-3-5-9(6-7)8(2)10/h3-6,8,10H,1-2H3", "smiles": "OC(C=1C=CC=C(C1)C)C"}, {"compound_id": 3199601, "pref_name": "BENZENESULFONAMIDE, N-ETHYL-2-METHYL-5-NITRO-N-PHENYL-", "inchikey": "BLAXIVFXXRDMRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O4S/c1-3-16(13-7-5-4-6-8-13)22(20,21)15-11-14(17(18)19)10-9-12(15)2/h4-11H,3H2,1-2H3", "smiles": "CCN(c1ccccc1)S(=O)(=O)c1c(C)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3438553, "pref_name": "(E)-1-(3-BROMO-2-HYDROXYL-4,6-DIMETHOXYPHENYL)-3-(4-CHLOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "QWOMWULHOKUELE-VMPITWQZSA-N", "inchi": "InChI=1S/C17H14BrClO4/c1-22-13-9-14(23-2)16(18)17(21)15(13)12(20)8-5-10-3-6-11(19)7-4-10/h3-9,21H,1-2H3/b8-5+", "smiles": "COc1cc(OC)c(C(=O)\\C=C\\c2ccc(Cl)cc2)c(O)c1Br"}, {"compound_id": 3254782, "pref_name": "1-AZABICYCLO[2.2.2]OCTAN-3-YL 1-PHENYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE (AGN-PC-00BQTH)", "inchikey": "FBOUYBDGKBSUES-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2", "smiles": "O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1"}, {"compound_id": 3446678, "pref_name": "2-{2-[1-(4-METHOXYPHENYL)ETHYLIDENE]HYDRAZINO}-4-METHYLBENZO[D]THIAZOLE", "inchikey": "VONFPIJUZXXSBQ-XDHOZWIPSA-N", "inchi": "InChI=1S/C17H17N3OS/c1-11-5-4-6-15-16(11)18-17(22-15)20-19-12(2)13-7-9-14(21-3)10-8-13/h4-10H,1-3H3,(H,18,20)/b19-12+", "smiles": "COc1ccc(cc1)\\C(=N\\Nc2nc3c(C)cccc3s2)\\C"}, {"compound_id": 3222594, "pref_name": "2-[CHLORO(4-CHLOROPHENYL)METHYLENE]BUTYRALDEHYDE", "inchikey": "OAJQRQQZKIQFMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10Cl2O/c1-2-8(7-14)11(13)9-3-5-10(12)6-4-9/h3-7H,2H2,1H3", "smiles": "O=CC(=C(Cl)C1=CC=C(Cl)C=C1)CC"}, {"compound_id": 2324383, "pref_name": "PF-232798", "inchikey": "QETUKYDWZIRTEI-QUMGSSFMSA-N", "inchi": "InChI=1S/C29H40FN5O2/c1-18(2)29(37)33-12-11-28-27(17-33)31-19(3)35(28)25-15-23-8-9-24(16-25)34(23)13-10-26(32-20(4)36)21-6-5-7-22(30)14-21/h5-7,14,18,23-26H,8-13,15-17H2,1-4H3,(H,32,36)/t23-,24+,25+,26-/m0/s1", "smiles": "CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cccc(F)c1"}, {"compound_id": 3436917, "pref_name": "2-[2-(PYRIDIN-3-YL)PHENYL]ACETAMIDE", "inchikey": "MZEOIBWFROVGPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c14-13(16)8-10-4-1-2-6-12(10)11-5-3-7-15-9-11/h1-7,9H,8H2,(H2,14,16)", "smiles": "NC(=O)Cc1ccccc1c2cccnc2"}, {"compound_id": 3229232, "pref_name": "3-(BENZYL{4-[(E)-(4-NITROPHENYL)DIAZENYL]PHENYL}AMINO)PROPANENITRILE", "inchikey": "AJKOAOUQPNLZTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N5O2/c23-15-4-16-26(17-18-5-2-1-3-6-18)21-11-7-19(8-12-21)24-25-20-9-13-22(14-10-20)27(28)29/h1-3,5-14H,4,16-17H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(cc1)N(CCC#N)Cc1ccccc1"}, {"compound_id": 2128351, "pref_name": "TALOTREXIN AMMONIUM", "inchikey": "CURXCENNYPPKOS-FYZYNONXSA-N", "inchi": "InChI=1S/C27H27N9O6.H3N/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40;/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36);1H3/t19-;/m0./s1", "smiles": "N.Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1"}, {"compound_id": 2126732, "pref_name": "FLECAINIDE", "inchikey": "DJBNUMBKLMJRSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)", "smiles": "O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F"}, {"compound_id": 3442402, "pref_name": "7-FLUORO-6-(4-OXO-7-PROPYL-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-4-(PROP-2-YNYL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "BAAUYDHSONOOPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN6O3/c1-3-5-23-14-8-13(12(19)7-15(14)28-10-16(23)26)25-18(27)11-9-20-24(6-4-2)17(11)21-22-25/h1,7-9H,4-6,10H2,2H3", "smiles": "CCCn1ncc2C(=O)N(N=Nc12)c3cc4N(CC#C)C(=O)COc4cc3F"}, {"compound_id": 3193192, "pref_name": "2,3,4,6-TETRA-O-ACETYL-A-D-GLUCOPYRANOSYL BROMIDE", "inchikey": "CYAYKKUWALRRPA-RGDJUOJXSA-N", "inchi": "InChI=1/C14H19BrO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3", "smiles": "O=C(OCC1OC(Br)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3228105, "pref_name": "TERT-BUTYLAMINE, COMPD. WITH BORANE (1:1)", "inchikey": "HJUZMIDACSQXPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H14BN/c1-4(2,3)6-5/h6H2,1-3,5H3", "smiles": "[BH3-][NH2+]C(C)(C)C"}, {"compound_id": 3230602, "pref_name": "BIS(4-HYDROXYBUTYL) ADIPATE", "inchikey": "MIPAMDMBINCYQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O6/c15-9-3-5-11-19-13(17)7-1-2-8-14(18)20-12-6-4-10-16/h15-16H,1-12H2", "smiles": "OCCCCOC(=O)CCCCC(=O)OCCCCO"}, {"compound_id": 3215875, "pref_name": "DIGINATIN", "inchikey": "AASCKLXRKILUGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3", "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O"}, {"compound_id": 3449078, "pref_name": "5-(4-CHLORO-2-NITROBENZOYL)TETRAHYDRO-1H-INDENE-4,6(2H,5H)-DIONE", "inchikey": "JXTCAQSSKPSSLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClNO5/c17-9-4-5-11(12(7-9)18(22)23)16(21)14-13(19)6-8-2-1-3-10(8)15(14)20/h4-5,7-8,10,14H,1-3,6H2", "smiles": "[O-][N+](=O)c1cc(Cl)ccc1C(=O)C2C(=O)CC3CCCC3C2=O"}, {"compound_id": 3427562, "pref_name": "1-(BENZYLOXY)-6-(3,5-DIMETHYLPHENYLTHIO)-5-ETHYLPYRIMIDINE-2,4(1H,3H)-DIONE ", "inchikey": "BVGMZCBXOHRPSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O3S/c1-4-18-19(24)22-21(25)23(26-13-16-8-6-5-7-9-16)20(18)27-17-11-14(2)10-15(3)12-17/h5-12H,4,13H2,1-3H3,(H,22,24,25)", "smiles": "CCC1=C(Sc2cc(C)cc(C)c2)N(OCc3ccccc3)C(=O)NC1=O"}, {"compound_id": 3457678, "pref_name": "7-(6,8-DIMETHOXY-2H-BENZO[E][1,3]OXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "KHHDFEFXXOOJQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21NO5/c1-28-19-10-17-14-26(15-30-25(17)24(12-19)29-2)18-8-9-20-21(27)13-22(31-23(20)11-18)16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3", "smiles": "COc1cc2CN(COc2c(OC)c1)c3ccc4C(=O)C=C(Oc4c3)c5ccccc5"}, {"compound_id": 3254146, "pref_name": "PICLOPASTINE", "inchikey": "CQMJYIJMUFRNKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26ClN3O2/c21-18-6-4-17(5-7-18)20(19-3-1-2-8-22-19)24-11-9-23(10-12-24)13-15-26-16-14-25/h1-8,20,25H,9-16H2", "smiles": "OCCOCCN1CCN(CC1)C(c2ccc(Cl)cc2)c3ccccn3"}, {"compound_id": 3245931, "pref_name": "DIETHYL 3,3'-[(9,10-DIHYDRO-9,10-DIOXOANTHRACENE-1,4-DIYL)DIIMINO]BIS[TRIETHYLPROPYLAMMONIUM] DISULPHATE", "inchikey": "QQLKKUZUWUMFIH-UHFFFAOYSA-P", "inchi": "InChI=1S/C32H48N4O2/c1-7-35(8-2,9-3)23-15-21-33-27-19-20-28(34-22-16-24-36(10-4,11-5)12-6)30-29(27)31(37)25-17-13-14-18-26(25)32(30)38/h13-14,17-20H,7-12,15-16,21-24H2,1-6H3/p+2", "smiles": "CCO[S]([O-])(=O)=O.CCO[S]([O-])(=O)=O.CC[N+](CC)(CC)CCCNc1ccc(NCCC[N+](CC)(CC)CC)c2C(=O)c3ccccc3C(=O)c12;[Cl-].[Cl-].[Cl-].[Cl-].[Zn++].CC[N+](CC)(CC)CCCNc1ccc(NCCC[N+](CC)(CC)CC)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3252275, "pref_name": "1-OCTACOSANOL", "inchikey": "CNNRPFQICPFDPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCO"}, {"compound_id": 3233210, "pref_name": "METHYL 2-[(3,7-DIMETHYLOCTYLIDENE)AMINO]BENZOATE", "inchikey": "BHHAGTCBFIQRCK-UHFFFAOYSA-N", "inchi": "InChI=1/C18H27NO2/c1-14(2)8-7-9-15(3)12-13-19-17-11-6-5-10-16(17)18(20)21-4/h5-6,10-11,13-15H,7-9,12H2,1-4H3", "smiles": "O=C(OC)C=1C=CC=CC1N=CCC(C)CCCC(C)C"}, {"compound_id": 3202956, "pref_name": "SOLANIOL", "inchikey": "TVZHDVCTOCZDNE-XERHNWJPSA-N", "inchi": "InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17-,18+,19-/m0/s1", "smiles": "CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C"}, {"compound_id": 3212266, "pref_name": "METHOXYGRAMINE", "inchikey": "GOERTRUXQHDLHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3", "smiles": "COc1cc2c([nH]cc2C[NH+](C)C)cc1"}, {"compound_id": 3210618, "pref_name": "2,4-DIMETHOXYBENZYLAMINE HYDROCHLORIDE", "inchikey": "KJOWSAVFSCSBMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO2.ClH/c1-11-8-4-3-7(6-10)9(5-8)12-2;/h3-5H,6,10H2,1-2H3;1H", "smiles": "Cl.O(C1=CC=C(C(OC)=C1)CN)C"}, {"compound_id": 3444884, "pref_name": "1,3-DIMETHYL-5-(3-(4-OXO-4H-CHROMEN-2-YL)BENZYLIDENE)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "SMURQXCHERUXPR-LFIBNONCSA-N", "inchi": "InChI=1S/C21H16N2O4/c1-22-16(20(25)23(2)21(22)26)11-13-6-5-7-14(10-13)19-12-17(24)15-8-3-4-9-18(15)27-19/h3-12H,1-2H3/b16-11+", "smiles": "CN1C(=O)N(C)\\C(=C\\c2cccc(c2)C3=CC(=O)c4ccccc4O3)\\C1=O"}, {"compound_id": 3450368, "pref_name": "2-NITRO-N-PHENYLBENZENESULFONAMIDE", "inchikey": "MLPVALKIJBKOGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O4S/c15-14(16)11-8-4-5-9-12(11)19(17,18)13-10-6-2-1-3-7-10/h1-9,13H", "smiles": "[O-][N+](=O)c1ccccc1S(=O)(=O)Nc2ccccc2"}, {"compound_id": 3226854, "pref_name": "METHYLENEBISBUTANETHIOLSULFONATE", "inchikey": "YPTZEQATJVXHMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O4S4/c1-3-5-7-16(10,11)14-9-15-17(12,13)8-6-4-2/h3-9H2,1-2H3", "smiles": "CCCCS(=O)(=O)SCSS(=O)(=O)CCCC"}, {"compound_id": 3235185, "pref_name": "2-BROMO-1-CHLORO-4-(TRIFLUOROMETHYL)BENZENE", "inchikey": "APSISOSWYXCEQX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H", "smiles": "FC(F)(F)C1=CC=C(Cl)C(Br)=C1"}, {"compound_id": 3232290, "pref_name": 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"InChI=1/C10H10N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14)", "smiles": "O=C1NC(=O)C(N1)CC=2C=CC=CC2"}, {"compound_id": 3454478, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((2-OXO-4-(4-(TRIFLUOROMETHYL)PHENYL)-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "UXNNJDPJEIGYEY-LFVJCYFKSA-N", "inchi": "InChI=1S/C28H21F3O6/c1-34-16-24(27(33)35-2)21-6-4-3-5-18(21)15-36-20-11-12-22-23(14-26(32)37-25(22)13-20)17-7-9-19(10-8-17)28(29,30)31/h3-14,16H,15H2,1-2H3/b24-16+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C(=CC(=O)Oc3c2)c4ccc(cc4)C(F)(F)F"}, {"compound_id": 3428064, "pref_name": "7-METHOXY-2H-1,4BENZOXAZIN-3(4H)-ONE ", "inchikey": "UGJVRGLKGBFDOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3/c1-12-6-2-3-7-8(4-6)13-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)", "smiles": "COc1ccc2NC(=O)COc2c1"}, {"compound_id": 3458625, "pref_name": "5-(2,6-DIFLUOROPHENYL)-3-PHENYL-1-(4-PHENYL-4H-1,3-THIAZET-2-YL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "KACHUZFVJUVDJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17F2N3S/c24-17-12-7-13-18(25)21(17)20-14-19(15-8-3-1-4-9-15)27-28(20)23-26-22(29-23)16-10-5-2-6-11-16/h1-13,20,22H,14H2", "smiles": "Fc1cccc(F)c1C2CC(=NN2C3=NC(S3)c4ccccc4)c5ccccc5"}, {"compound_id": 3431920, "pref_name": "N5-BENZYL-N4-(2-METHOXYETHYL)-3-(PHENYLTHIOMETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "BHQPDRZCXLZSOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O4S/c1-28-13-12-23-21(26)19-18(15-30-17-10-6-3-7-11-17)25-29-20(19)22(27)24-14-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3,(H,23,26)(H,24,27)", "smiles": "COCCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3437905, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-3-(4-CHLOROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "KKMXMQBPQWUEBI-QNEJGDQOSA-N", "inchi": "InChI=1S/C28H24Cl2N4O2/c1-36-24-13-7-19(8-14-24)25-18-26(33-15-2-3-16-33)34(23-6-4-5-21(30)17-23)28(35)27(25)32-31-22-11-9-20(29)10-12-22/h4-14,17-18H,2-3,15-16H2,1H3/b32-31+", "smiles": "COc1ccc(cc1)C2=C(N=Nc3ccc(Cl)cc3)C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3457369, "pref_name": "5,6-DIPHENYL-7-P-TOLYLBENZO[H][1,2,4]TRIAZOLO[3,4-A][2,6]NAPHTHYRIDIN-3(2H)-ONE", "inchikey": "MADXCIPJUDKRHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H22N4O/c1-20-16-18-22(19-17-20)29-28-26(21-10-4-2-5-11-21)30(23-12-6-3-7-13-23)36-31(34-35-32(36)37)27(28)24-14-8-9-15-25(24)33-29/h2-19H,1H3,(H,35,37)", "smiles": "Cc1ccc(cc1)c2nc3ccccc3c4C5=NNC(=O)N5C(=C(c6ccccc6)c24)c7ccccc7"}, {"compound_id": 3451899, "pref_name": "6-FLUORO-N-(3-(4-NITROPHENYL)-5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZO[D]THIAZOL-2-AMINE", "inchikey": "JGVDGUYEEJRKBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12FN7O2S/c21-14-5-8-16-17(10-14)31-20(23-16)26-27-18(12-3-6-15(7-4-12)28(29)30)24-25-19(27)13-2-1-9-22-11-13/h1-11H,(H,23,26)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nnc(c3cccnc3)n2Nc4nc5ccc(F)cc5s4"}, {"compound_id": 3445273, "pref_name": "6-CHIORO-9-[[P-(CHLOROMETHYL)PHENYL]METHYL]PURINE", "inchikey": "WLJFOTSEPCLQLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2N4/c14-5-9-1-3-10(4-2-9)6-19-8-18-11-12(15)16-7-17-13(11)19/h1-4,7-8H,5-6H2", "smiles": "ClCc1ccc(Cn2cnc3c(Cl)ncnc23)cc1"}, {"compound_id": 3435184, "pref_name": "3-(2,4-DICHLORO-6-NITROPHENYL)-2-NITROTHIOPHENE", "inchikey": "VIEABXFDKSTZAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl2N2O4S/c11-5-3-7(12)9(8(4-5)13(15)16)6-1-2-19-10(6)14(17)18/h1-4H", "smiles": "[O-][N+](=O)c1cc(Cl)cc(Cl)c1c2ccsc2[N+](=O)[O-]"}, {"compound_id": 3445398, "pref_name": "N,N'-BIS(4-CHLOROPHENYL)-4-(4-PYRIDYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE", "inchikey": "RYEWHOZWBSTFMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22Cl2N4O2/c1-15-22(25(33)31-20-7-3-18(27)4-8-20)24(17-11-13-29-14-12-17)23(16(2)30-15)26(34)32-21-9-5-19(28)6-10-21/h3-14,24,30H,1-2H3,(H,31,33)(H,32,34)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)Nc2ccc(Cl)cc2)c3ccncc3)C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3250170, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 24 EO", "inchikey": "LZYMLCJXQBTHQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C65H132O25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-67-20-22-69-24-26-71-28-30-73-32-34-75-36-38-77-40-42-79-44-46-81-48-50-83-52-54-85-56-58-87-60-62-89-64-65-90-63-61-88-59-57-86-55-53-84-51-49-82-47-45-80-43-41-78-39-37-76-35-33-74-31-29-72-27-25-70-23-21-68-19-17-66/h66H,2-65H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3451382, "pref_name": "4-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANAMIDO)BENZOICACID", "inchikey": "UCOMQQICNANPTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19NO4/c1-13(20(23)22-18-8-5-14(6-9-18)21(24)25)15-3-4-17-12-19(26-2)10-7-16(17)11-15/h3-13H,1-2H3,(H,22,23)(H,24,25)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)Nc3ccc(cc3)C(=O)O"}, {"compound_id": 3253619, "pref_name": "SODIUM 4-HYDROXY-5-(2-HYDROXY-P-ANISOYL)-2-METHOXYBENZENESULPHONATE", "inchikey": "NHZIBLPDGIARQC-UHFFFAOYSA-M", "inchi": "InChI=1/C15H14O8S.Na/c1-22-8-3-4-9(11(16)5-8)15(18)10-6-14(24(19,20)21)13(23-2)7-12(10)17;/h3-7,16-17H,1-2H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].O=C(C1=CC=C(OC)C=C1O)C=2C=C(C(OC)=CC2O)S(=O)(=O)[O-]"}, {"compound_id": 3243054, "pref_name": "ICOMETASONE ENBUTATE", "inchikey": "OVTRPNSKIPQZEC-NJLPOHDGSA-N", "inchi": "InChI=1S/C28H37ClO7/c1-6-7-24(34)36-28(23(33)15-35-17(3)30)16(2)12-21-20-9-8-18-13-19(31)10-11-25(18,4)27(20,29)22(32)14-26(21,28)5/h10-11,13,16,20-22,32H,6-9,12,14-15H2,1-5H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1", "smiles": "CCCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C)C(=O)COC(C)=O"}, {"compound_id": 3228013, "pref_name": "ETHYL 4-[[4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-3-NITROBENZOATE", "inchikey": "MFJQDORQIYGGNT-UHFFFAOYSA-N", "inchi": "InChI=1/C19H22N4O6/c1-2-29-19(26)14-3-8-17(18(13-14)23(27)28)21-20-15-4-6-16(7-5-15)22(9-11-24)10-12-25/h3-8,13,24-25H,2,9-12H2,1H3", "smiles": "O=C(OCC)C1=CC=C(N=NC2=CC=C(C=C2)N(CCO)CCO)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3433245, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((2-ETHOXYPYRIMIDIN-5-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "UEDNLEZHXHXTGO-BUHFOSPRSA-N", "inchi": "InChI=1S/C16H22N4O4S/c1-4-22-6-7-24-15(21)13(8-17)14(25-3)18-9-12-10-19-16(20-11-12)23-5-2/h10-11,18H,4-7,9H2,1-3H3/b14-13+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cnc(OCC)nc1)\\SC)\\C#N"}, {"compound_id": 3231890, "pref_name": "N,N'-(3,3'-DIHYDROXY(1,1'-BIPHENYL)-4,4'-DIYL)BIS(2-CHLOROACETAMIDE)", "inchikey": "PUDPEBQWWPNOAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2N2O4/c17-7-15(23)19-11-3-1-9(5-13(11)21)10-2-4-12(14(22)6-10)20-16(24)8-18/h1-6,21-22H,7-8H2,(H,19,23)(H,20,24)", "smiles": "Oc1c(NC(=O)CCl)ccc(c1)c1cc(O)c(NC(=O)CCl)cc1"}, {"compound_id": 3438173, "pref_name": "2-METHOXYPHENYL [1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]ACETATE", "inchikey": "LFLDXEDSTQLQLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22ClNO5/c1-16-20(15-25(29)33-24-7-5-4-6-23(24)32-3)21-14-19(31-2)12-13-22(21)28(16)26(30)17-8-10-18(27)11-9-17/h4-14H,15H2,1-3H3", "smiles": "COc1ccc2c(c1)c(CC(=O)Oc3ccccc3OC)c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3260618, "pref_name": "4-OXO-5-(4,5,6,7-TETRAHYDRO-3-METHYL-7-OXOBENZOTHIAZOL-2(3H)-YLIDENE)-2-THIOXOTHIAZOLIDIN-3-ACETIC ACID", "inchikey": "LDIQMRFGJSIDCT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12N2O4S3/c1-14-6-3-2-4-7(16)9(6)21-12(14)10-11(19)15(5-8(17)18)13(20)22-10/h2-5H2,1H3,(H,17,18)", "smiles": "O=C(O)CN1C(=O)C(SC1=S)=C2SC=3C(=O)CCCC3N2C"}, {"compound_id": 3216173, "pref_name": "ETHYL 3-BROMO-1-(3-CHLORO-2-PYRIDINYL)-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "FQMUOIZSRNYHTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1cc(Br)nn1-c1ncccc1Cl"}, {"compound_id": 3430613, "pref_name": "4-(4'-NITROPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID", "inchikey": "WIRVSNGHKWWXGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13N5O4/c25-19(26)16-10-20-18-15(11-21-23(18)13-4-2-1-3-5-13)17(16)22-12-6-8-14(9-7-12)24(27)28/h1-11H,(H,20,22)(H,25,26)", "smiles": "OC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3435851, "pref_name": "6-[3-(P-TOLYLOXY)PROPOXYL]BENZO[D][1,3]OXATHIOL-2-ONE", "inchikey": "VZIVIQWTWMVREQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O4S/c1-12-3-5-13(6-4-12)19-9-2-10-20-14-7-8-16-15(11-14)21-17(18)22-16/h3-8,11H,2,9-10H2,1H3", "smiles": "Cc1ccc(OCCCOc2ccc3SC(=O)Oc3c2)cc1"}, {"compound_id": 3247897, "pref_name": "4-CHLORO-2-NITRO-1-(TRIFLUOROMETHYL)BENZENE", "inchikey": "DDNRGAUZMIFKQS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClF3NO2/c8-4-1-2-5(7(9,10)11)6(3-4)12(13)14/h1-3H", "smiles": "O=[N+]([O-])C1=CC(Cl)=CC=C1C(F)(F)F"}, {"compound_id": 3243156, "pref_name": "DIMETHYL SELENIDE", "inchikey": "RVIXKDRPFPUUOO-UHFFFAOYSA-N", "inchi": "InChI=1/C2H6Se/c1-3-2/h1-2H3", "smiles": "C[Se]C"}, {"compound_id": 3458052, "pref_name": "2-(1-((5-(3-BROMO-2-METHYLPHENYL)-1,3,4-OXADIAZOL-2-YL)METHYL)PIPERIDIN-4-YL)2H-BENZO[D][1,2,3]TRIAZOLE", "inchikey": "UYXYLLOXQKKBRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21BrN6O/c1-14-16(5-4-6-17(14)22)21-24-23-20(29-21)13-27-11-9-15(10-12-27)28-25-18-7-2-3-8-19(18)26-28/h2-8,15H,9-13H2,1H3", "smiles": "Cc1c(Br)cccc1c2oc(CN3CCC(CC3)n4nc5ccccc5n4)nn2"}, {"compound_id": 3454660, "pref_name": "RAC-4,4,4-TRIFLUORO-3-(3-INDOLYL)-BUTYRIC ACID", "inchikey": "RJIJUJRAERDEMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F3NO2/c13-12(14,15)9(5-11(17)18)8-6-16-10-4-2-1-3-7(8)10/h1-4,6,9,16H,5H2,(H,17,18)", "smiles": "OC(=O)CC(c1c[nH]c2ccccc12)C(F)(F)F"}, {"compound_id": 3229125, "pref_name": "20-(4-NONYLPHENOXY)-3,6,9,12,15,18-HEXAOXAEICOSAN-1-OL", "inchikey": "ATBQNLZREVOGBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H52O8/c1-2-3-4-5-6-7-8-9-28-10-12-29(13-11-28)37-27-26-36-25-24-35-23-22-34-21-20-33-19-18-32-17-16-31-15-14-30/h10-13,30H,2-9,14-27H2,1H3", "smiles": "CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1"}, {"compound_id": 3446882, "pref_name": "REL-(1R,4S,4AR,5S,8R,8AS)-5,6,7,8,9,9-HEXACHLORO-1,4,4A,5,8,8A-HEXAHYDRO-1,4", "inchikey": "FYISZJZMDZHFEQ-AXEYQCJTSA-N", "inchi": "InChI=1S/C10H6Cl6N2/c11-6-7(12)9(14)5-3-1-2(17-18-3)4(5)8(6,13)10(9,15)16/h2-5H,1H2/t2-,3+,4-,5+,8-,9+", "smiles": "ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@@H]4C[C@@H](N=N4)[C@H]3[C@]1(Cl)C2(Cl)Cl"}, {"compound_id": 3255321, "pref_name": "METHYL GLYCYRRHIZATE", "inchikey": "CAKDFKUXFMLCAR-NOOUDVCYSA-N", "inchi": "InChI=1S/C43H64O16/c1-38(2)22-9-12-43(7)32(21(44)17-19-20-18-40(4,37(54)55-8)14-13-39(20,3)15-16-42(19,43)6)41(22,5)11-10-23(38)56-36-31(27(48)26(47)30(58-36)34(52)53)59-35-28(49)24(45)25(46)29(57-35)33(50)51/h17,20,22-32,35-36,45-49H,9-16,18H2,1-8H3,(H,50,51)(H,52,53)/t20-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31+,32+,35-,36-,39+,40-,41-,42+,43+/m0/s1", "smiles": "COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@H](O)[C@H](O)[C@H]7O)C(O)=O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1"}, {"compound_id": 3213444, "pref_name": "COBALTATE(1-), BIS[4-HYDROXY-3-[(2-HYDROXY-1-NAPHTHALENYL)AZO]BENZENESULFONAMIDATO(2-)]-, HYDROGEN, COMPD. WITH3-[(2-ETHYLHEXYL)OXY]-1-PROPANAMINE (1:1)", "inchikey": "WQWJFIWZJKUGOM-HFJGHOORSA-K", "inchi": "InChI=1S/2C16H13N3O4S.C11H25NO.Co/c2*17-24(22,23)11-6-8-14(20)13(9-11)18-19-16-12-4-2-1-3-10(12)5-7-15(16)21;1-3-5-7-11(4-2)10-13-9-6-8-12;/h2*1-9,20-21H,(H2,17,22,23);11H,3-10,12H2,1-2H3;/q;;;+3/p-3/b2*19-18+;;", "smiles": "[H+].[Co+3].CCCCC(CC)COCCCN.NS(=O)(=O)C1=CC(N=NC2=C([O-])C=CC3=CC=CC=C23)=C([O-])C=C1.NS(=O)(=O)C1=CC(N=NC2=C([O-])C=CC3=CC=CC=C23)=C([O-])C=C1"}, {"compound_id": 3434663, "pref_name": "N'-TERT-BUTYL-2,4-DIMETHYL-N'-(2-NITROBENZOYL)-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "NVJVBQWXDMRGDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O5/c1-13-12-17-14(2)15(10-11-19(17)30-13)20(26)23-24(22(3,4)5)21(27)16-8-6-7-9-18(16)25(28)29/h6-11,13H,12H2,1-5H3,(H,23,26)", "smiles": "CC1Cc2c(C)c(ccc2O1)C(=O)NN(C(=O)c3ccccc3[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 2324729, "pref_name": "LXH254", "inchikey": "UEPXBTCUIIGYCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34)", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1"}, {"compound_id": 3221992, "pref_name": "CERIUM(III) ISODECANOATE", "inchikey": "QUUXLKICDAEGSD-UHFFFAOYSA-K", "inchi": "InChI=1S/3C10H20O2.Ce/c3*1-9(2)7-5-3-4-6-8-10(11)12;/h3*9H,3-8H2,1-2H3,(H,11,12);/q;;;+3/p-3", "smiles": "[Ce+3].CC(C)CCCCCCC([O-])=O.CC(C)CCCCCCC([O-])=O.CC(C)CCCCCCC([O-])=O"}, {"compound_id": 3444709, "pref_name": "3,6-DIMETHYL-9-(3-NITROPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "CAHMIBLSWLKVCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O4/c1-11-6-15-20(17(24)8-11)19(13-4-3-5-14(10-13)23(26)27)21-16(22-15)7-12(2)9-18(21)25/h3-5,10-12,19,22H,6-9H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4cccc(c4)[N+](=O)[O-])C(=O)CC(C)C3"}, {"compound_id": 3452555, "pref_name": "8H-INDOLO[2,3-B]BENZO[H]QUINOLINE", "inchikey": "JSUVLMUHZAPZLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12N2/c1-2-6-14-12(5-1)9-10-13-11-16-15-7-3-4-8-17(15)20-19(16)21-18(13)14/h1-11H,(H,20,21)", "smiles": "c1ccc2c(c1)ccc3cc4c5ccccc5[nH]c4nc23"}, {"compound_id": 2321456, "pref_name": "BP-14979", "inchikey": "PLMAPPWZOQMTBI-XUTJKUGGSA-N", "inchi": "InChI=1S/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28)/t19-,21-", "smiles": "COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C#N)c3)CC2)CC1"}, {"compound_id": 3441947, "pref_name": "METHYL 4-(2-TERT-BUTYL-1-(3,5-DIMETHYLBENZOYL)-2-(4-ETHYLBENZOYL)HYDRAZINYLTHIOOXY)BENZOATE", "inchikey": "GEOLBFCLQDYXKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N2O5S/c1-8-22-9-11-23(12-10-22)27(33)31(30(4,5)6)32(28(34)25-18-20(2)17-21(3)19-25)38-37-26-15-13-24(14-16-26)29(35)36-7/h9-19H,8H2,1-7H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2ccc(cc2)C(=O)OC)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3430550, "pref_name": "(E,E)-2,4-DECADIENAL ", "inchikey": "JZQKTMZYLHNFPL-BLHCBFLLSA-N", "inchi": "InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+", "smiles": "CCCCC\\C=C\\C=C\\C=O"}, {"compound_id": 3206543, "pref_name": "1,3-DIOXANE, 2,2,5-TRIMETHYL-5-PHENYL-", "inchikey": "GAGMMTUVMITPBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-12(2)14-9-13(3,10-15-12)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3", "smiles": "CC1(C)OCC(C)(CO1)c1ccccc1"}, {"compound_id": 3253388, "pref_name": "2-[(2-CHLORO-4-NITROPHENOXY)METHYL]PYRIDINE", "inchikey": "GWYKHOLLVPAQFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClN2O3/c13-11-7-10(15(16)17)4-5-12(11)18-8-9-3-1-2-6-14-9/h1-7H,8H2", "smiles": "[O-][N+](=O)c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": 3451935, "pref_name": "1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-7-[4-((5-NITROFURAN-2-YL)METHYL)PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "VZOJMDKPUIYKRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21FN4O6/c23-17-9-15-18(26(13-1-2-13)12-16(21(15)28)22(29)30)10-19(17)25-7-5-24(6-8-25)11-14-3-4-20(33-14)27(31)32/h3-4,9-10,12-13H,1-2,5-8,11H2,(H,29,30)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(N4CCN(Cc5oc(cc5)[N+](=O)[O-])CC4)c(F)cc3C1=O"}, {"compound_id": 3251273, "pref_name": "5-AMINO-2,4-DIHYDRO-4-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "FPPATQVGROAEOV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11N3O/c1-7-9(11)12-13(10(7)14)8-5-3-2-4-6-8/h2-7H,1H3,(H2,11,12)", "smiles": "O=C1N(N=C(N)C1C)C=2C=CC=CC2"}, {"compound_id": 2319139, "pref_name": "THIOPROPAZATE", "inchikey": "AIUHRQHVWSUTGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3", "smiles": "CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1"}, {"compound_id": 3196841, "pref_name": "2-BENZOXAZOLINONE", "inchikey": "ASSKVPFEZFQQNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)", "smiles": "O=c1[nH]c2c(o1)cccc2"}, {"compound_id": 3215162, "pref_name": "4-(O-TOLYLOXY)ANILINE", "inchikey": "JPCCVWJJMUIBJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c1-10-4-2-3-5-13(10)15-12-8-6-11(14)7-9-12/h2-9H,14H2,1H3", "smiles": "Cc1c(Oc2ccc(N)cc2)cccc1"}, {"compound_id": 3254983, "pref_name": "PHENOXYACETIC ACID", "inchikey": "LCPDWSOZIOUXRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)", "smiles": "c1ccc(cc1)OCC(=O)O"}, {"compound_id": 3443980, "pref_name": "CIS-(2-BENZHYDRYL-L,3-DIOXAN-5-YL)(DIMETHYL)SULFONIUM PERCHLORATE", "inchikey": "QQOPEXWGDDJPPJ-BQGZAEEGSA-M", "inchi": "InChI=1S/C19H23O2S.ClHO4/c1-22(2)17-13-20-19(21-14-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;2-1(3,4)5/h3-12,17-19H,13-14H2,1-2H3;(H,2,3,4,5)/q+1;/p-1/t17-,19+;", "smiles": "C[S+](C)[C@@H]1CO[C@@H](OC1)C(c2ccccc2)c3ccccc3.[O-]Cl(=O)(=O)=O"}, {"compound_id": 3237501, "pref_name": "BROMOFENOFOS", "inchikey": "MMYHZEDBTMXYAF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H7Br4O5P/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)21-22(18,19)20/h1-4,17H,(H2,18,19,20)", "smiles": "O=P(O)(O)OC=1C(Br)=CC(Br)=CC1C=2C=C(Br)C=C(Br)C2O"}, {"compound_id": 3460509, "pref_name": "N-(2-METHOXYBENZYL)-2-[(3-PHENYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "MHHLSTSCBZIMKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N5O3S/c1-34-21-14-8-5-11-18(21)15-27-22(32)16-35-26-28-20-13-7-6-12-19(20)24-29-25(33)23(30-31(24)26)17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,27,32)", "smiles": "COc1ccccc1CNC(=O)CSC2=Nc3ccccc3C4=NC(=O)C(=NN24)c5ccccc5"}, {"compound_id": 3196772, "pref_name": "CALCIUM 4,5-DICHLORO-2-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(3-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE", "inchikey": "KJAXOZTWNHRZQG-UHFFFAOYSA-L", "inchi": "InChI=1/C16H12Cl2N4O7S2.Ca/c1-8-15(20-19-13-6-11(17)12(18)7-14(13)31(27,28)29)16(23)22(21-8)9-3-2-4-10(5-9)30(24,25)26;/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29);/q;+2/p-2", "smiles": "[Ca++].CC1=NN(C(=O)C1N=NC1=CC(Cl)=C(Cl)C=C1S([O-])(=O)=O)C1=CC=CC(=C1)S([O-])(=O)=O"}, {"compound_id": 3458606, "pref_name": "(4R)-5-(1H-1,3-BENZODIAZOL-2-YLMETHYL)-4-(4-METHYL-1HIMIDAZOL-5-YL)-1H,4H,5H,6H,7H-IMIDAZO[4,5-C]PYRIDIN-3-IUM", "inchikey": "DNIJCXVBKOHALG-GOSISDBHSA-N", "inchi": "InChI=1S/C18H19N7/c1-11-16(21-9-19-11)18-17-14(20-10-22-17)6-7-25(18)8-15-23-12-4-2-3-5-13(12)24-15/h2-5,9-10,18H,6-8H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t18-/m1/s1", "smiles": "Cc1nc[nH]c1[C@H]2N(Cc3nc4ccccc4[nH]3)CCc5[nH]cnc25"}, {"compound_id": 3432387, "pref_name": "SID89850300 ", "inchikey": "AEQIPTUZFTVYQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O3/c1-2-24-21(23)20-18(16-11-7-4-8-12-16)13-17(14-19(20)22)15-9-5-3-6-10-15/h3-12,14,18,20H,2,13H2,1H3", "smiles": "CCOC(=O)C1C(CC(=CC1=O)c2ccccc2)c3ccccc3"}, {"compound_id": 3211189, "pref_name": "TRIS(N-HYDROXY-N-NITROSOPHENYLAMINATO-O,O')ALUMINIUM", "inchikey": "PMSRCBOGDIMQAT-UHFFFAOYSA-N", "inchi": "InChI=1/3C6H5N2O2.Al/c3*9-7-8(10)6-4-2-1-3-5-6;/h3*1-5H;/q3*-1;+3/rC18H15AlN6O6/c26-20-23(16-10-4-1-5-11-16)29-19(30-24(21-27)17-12-6-2-7-13-17)31-25(22-28)18-14-8-3-9-15-18/h1-15H", "smiles": "O=NN(O[Al](ON(N=O)c1ccccc1)ON(N=O)c2ccccc2)c3ccccc3"}, {"compound_id": 3239762, "pref_name": "ETHYL 1-(2-MESITYLACETOXY)CYCLOPENTANECARBOXYLATE", "inchikey": "LNKZIQLVZGPGJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O4/c1-5-22-18(21)19(8-6-7-9-19)23-17(20)12-16-14(3)10-13(2)11-15(16)4/h10-11H,5-9,12H2,1-4H3", "smiles": "CCOC(=O)C1(CCCC1)OC(=O)Cc1c(C)cc(C)cc1C"}, {"compound_id": 3242307, "pref_name": "TRANS-CHLORDANE", "inchikey": "BIWJNBZANLAXMG-MPPHZFHBSA-N", "inchi": "InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5-,8-,9+/m0/s1", "smiles": "[H][C@]12C[C@@H](Cl)[C@H](Cl)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl"}, {"compound_id": 3442034, "pref_name": "3-((4-ETHOXY-2-METHOXYPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "XFJMGYQMJWUTLZ-NXVVXOECSA-N", "inchi": "InChI=1S/C17H21NO5/c1-5-23-11-6-7-12(14(8-11)22-4)16(20)15-13(19)9-18(10(2)3)17(15)21/h6-8,10,20H,5,9H2,1-4H3/b16-15-", "smiles": "CCOc1ccc(\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O)c(OC)c1"}, {"compound_id": 3430541, "pref_name": "METHYL OLEANOLATE", "inchikey": "BTXWOKJOAGWCSN-JBYJGCOVSA-N", "inchi": "InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1", "smiles": "COC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2"}, {"compound_id": 3204013, "pref_name": "10-ETHOXY-1,5,10-TRIMETHYLCYCLODODECADIENE", "inchikey": "IRLFTWWAUJGKFF-VBYFNHOWSA-N", "inchi": "InChI=1/C17H30O/c1-5-18-17(4)13-7-6-9-15(2)10-8-11-16(3)12-14-17/h8,10-11,15H,5-7,9,12-14H2,1-4H3", "smiles": "O(CC)C1(C)CCC(=CC=CC(C)CCCC1)C"}, {"compound_id": 3455645, "pref_name": "2-(3-CHLORO-4-(TRIFLUOROMETHOXY)PHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "JTBWCUISBMLGTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H6ClF5N2O2S/c16-8-6-7(4-5-11(8)25-15(19,20)21)23-14(24)22-13(26-23)12-9(17)2-1-3-10(12)18/h1-6H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3ccc(OC(F)(F)F)c(Cl)c3"}, {"compound_id": 3252159, "pref_name": "ETHANOL, 2-(2,4-DINITROPHENOXY)-", "inchikey": "YYTMNJWMYPSLOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O6/c11-3-4-16-8-2-1-6(9(12)13)5-7(8)10(14)15/h1-2,5,11H,3-4H2", "smiles": "OCCOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3194293, "pref_name": "TRANS-CEFPROZIL", "inchikey": "WDLWHQDACQUCJR-ZAMMOSSLSA-N", "inchi": "InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17-/m1/s1", "smiles": "C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)SC1)C(=O)O"}, {"compound_id": 3451360, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N-(4-OXO-2-(PYRIDIN-3-YL)THIAZOLIDIN-3-YL)PROPANAMIDE", "inchikey": "PFDPPQZOUVJMBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl3N3O3S/c1-9(26-14-6-12(19)11(18)5-13(14)20)16(25)22-23-15(24)8-27-17(23)10-3-2-4-21-7-10/h2-7,9,17H,8H2,1H3,(H,22,25)", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN2C(SCC2=O)c3cccnc3"}, {"compound_id": 3437844, "pref_name": "1-(4-BROMOPHENYL)-3-P-TOLYL-1H-PYRAZOL-5-AMINE", "inchikey": "GCDJKUDPSTYFAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14BrN3/c1-11-2-4-12(5-3-11)15-10-16(18)20(19-15)14-8-6-13(17)7-9-14/h2-10H,18H2,1H3", "smiles": "Cc1ccc(cc1)c2cc(N)n(n2)c3ccc(Br)cc3"}, {"compound_id": 3256083, "pref_name": "ANTIENITE", "inchikey": "RFOLEEQBNNSICL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2S2/c1-2-8(12-4-1)7-6-11-3-5-13-9(11)10-7/h1-5,7H,6H2", "smiles": "C1C(N=C2SC=CN12)c3sccc3"}, {"compound_id": 3221787, "pref_name": "2-CHLORO-4-FLUOROTOLUENE", "inchikey": "CSARJIQZOSVYHA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6ClF/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3", "smiles": "FC1=CC=C(C(Cl)=C1)C"}, {"compound_id": 3450230, "pref_name": "2-(3-CHLORO-2,4,5-TRIFLUOROPHENYL)-5-METHYLBENZO[D]OXAZOLE", "inchikey": "PFOSZACDIDPKLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClF3NO/c1-6-2-3-10-9(4-6)19-14(20-10)7-5-8(16)13(18)11(15)12(7)17/h2-5H,1H3", "smiles": "Cc1ccc2oc(nc2c1)c3cc(F)c(F)c(Cl)c3F"}, {"compound_id": 3221957, "pref_name": "PERFLUORONON-1-ENE", "inchikey": "UAFOIVDGAVVKTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F18/c10-1(2(11)12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)27", "smiles": "FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3259140, "pref_name": "BUTANEDIOIC ACID, DIISOOCTYL ESTER", "inchikey": "MQKXWEJVDDRQKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O4/c1-17(2)11-7-5-9-15-23-19(21)13-14-20(22)24-16-10-6-8-12-18(3)4/h17-18H,5-16H2,1-4H3", "smiles": "CC(C)CCCCCOC(=O)CCC(=O)OCCCCCC(C)C"}, {"compound_id": 3256855, "pref_name": "4-HEXENAL, 5-METHYL-2-(1-METHYLETHYLIDENE)-, DIHYDRO DERIV.", "inchikey": "CLENRQUINIKPTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)CCC(=C(C)C)C=O"}, {"compound_id": 3243898, "pref_name": "(\u00b1)-AZIDOPHENYLACETIC ACID", "inchikey": "XUICXMXDTICQOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O2/c9-11-10-7(8(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)", "smiles": "[O-]C(=O)C(N[N+]#N)c1ccccc1"}, {"compound_id": 3204249, "pref_name": "ALPHA-SANTALOL", "inchikey": "PDEQKAVEYSOLJX-RQGDDBKYSA-N", "inchi": "InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12-,13+,14-,15?/m1/s1", "smiles": "CC(/CO)=C/CCC1(C)C2CC3C(C2)C13C"}, {"compound_id": 3448410, "pref_name": "NIMBANDIOL", "inchikey": "QRZJOCOUPAQCQQ-JFDUINIKSA-N", "inchi": "InChI=1S/C25H30O7/c1-12-14(13-7-9-31-11-13)10-15-17(12)25(4)20(22(28)30-5)24(3)16(26)6-8-23(2,29)19(24)18(27)21(25)32-15/h6-9,11,14-15,18-21,27,29H,10H2,1-5H3/t14-,15+,18-,19+,20-,21-,23-,24-,25+/m1/s1", "smiles": "COC(=O)[C@@H]1[C@@]2(C)[C@@H]([C@@H](O)[C@H]3O[C@H]4C[C@H](C(=C4[C@@]13C)C)c5cocc5)[C@](C)(O)C=CC2=O"}, {"compound_id": 3225217, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 2 EO", "inchikey": "HCFGRWCHTZTJBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-28-19-20-29-18-16-24(27)30-22-23(26)21-25/h23,25-26H,2-22H2,1H3", "smiles": "O=C(CCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3226834, "pref_name": "(+)-FIPRONIL", "inchikey": "ZOCSXAVNDGMNBV-SANMLTNESA-N", "inchi": "InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2/t26-/m0/s1", "smiles": "c1c(cc(c(c1Cl)n1c(c(c(C#N)n1)[S@](=O)C(F)(F)F)N)Cl)C(F)(F)F"}, {"compound_id": 3454191, "pref_name": "2-(3-((3,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "RWRRACYJMXQUIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-13-8-14(2)10-17(9-13)23-12-15-6-5-7-16(11-15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)", "smiles": "CNC(=O)C(OC)c1cccc(COc2cc(C)cc(C)c2)c1"}, {"compound_id": 3200778, "pref_name": "4,6-BIS(1-PHENYLETHYL)-M-XYLENE", "inchikey": "MQXKSESRXIZXFR-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-17-15-18(2)24(20(4)22-13-9-6-10-14-22)16-23(17)19(3)21-11-7-5-8-12-21/h5-16,19-20H,1-4H3", "smiles": "C=1C=CC(=CC1)C(C=2C=C(C(=CC2C)C)C(C=3C=CC=CC3)C)C"}, {"compound_id": 3235847, "pref_name": "DEXORMAPLATIN", "inchikey": "KVFQUEDZECDHKS-UHFFFAOYSA-J", "inchi": "InChI=1/C6H12N2.4ClH.Pt/c7-5-3-1-2-4-6(5)8;;;;;/h5-8H,1-4H2;4*1H;/q-2;;;;;+6/p-4", "smiles": "[Cl-][Pt+4]1([Cl-])([Cl-])([Cl-])NC2CCCCC2N1"}, {"compound_id": 3211663, "pref_name": "PIPERIDIN-3-YLMETHANOL", "inchikey": "VUNPWIPIOOMCPT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO/c8-5-6-2-1-3-7-4-6/h6-8H,1-5H2", "smiles": "OCC1CNCCC1"}, {"compound_id": 3262059, "pref_name": "TRIPROPYLALUMINIUM", "inchikey": "CNWZYDSEVLFSMS-UHFFFAOYSA-N", "inchi": "InChI=1/3C3H7.Al/c3*1-3-2;/h3*1,3H2,2H3;/rC9H21Al/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3", "smiles": "CCC[Al](CCC)CCC"}, {"compound_id": 3258410, "pref_name": "C16-ALKYL SULFATE C", "inchikey": "LLHFTJGHIMAIOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O4S/c1-3-5-7-8-9-10-12-14-16(13-11-6-4-2)15-20-21(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19)", "smiles": "O=S(=O)(OCC(CCCCCCCCC)CCCCC)O"}, {"compound_id": 3222154, "pref_name": "BENZOTHIAZOLE-2-SULFONIC ACID", "inchikey": "ZCXGMSGCBDSEOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)", "smiles": "O=S(=O)(O)c1nc2ccccc2s1"}, {"compound_id": 3215076, "pref_name": "METHYL 4-(4-AMINOPHENYL)BUTYRATE", "inchikey": "CLKHQWJXESOLCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h5-8H,2-4,12H2,1H3", "smiles": "COC(=O)CCCc1ccc(N)cc1"}, {"compound_id": 3458057, "pref_name": "1-METHYL-4-{[2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL]METHYL}PIPERAZINE", "inchikey": "URDQTPVDLUEXAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N6/c1-24-10-12-25(13-11-24)14-15-6-8-16(9-7-15)17-4-2-3-5-18(17)19-20-22-23-21-19/h2-9H,10-14H2,1H3,(H,20,21,22,23)", "smiles": "CN1CCN(Cc2ccc(cc2)c3ccccc3c4nnn[nH]4)CC1"}, {"compound_id": 3438378, "pref_name": "7,4'-DI-O-PALMITOYL-8-PRENYLNARINGENIN", "inchikey": "FPWZTTXQSZFWCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H80O7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-49(55)57-43-36-34-42(35-37-43)47-39-45(53)51-46(54)40-48(44(52(51)59-47)38-33-41(3)4)58-50(56)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-37,40,47,54H,5-32,38-39H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)C2CC(=O)c3c(O)cc(OC(=O)CCCCCCCCCCCCCCC)c(CC=C(C)C)c3O2"}, {"compound_id": 3437136, "pref_name": "N-BUTYL-2-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)ACETAMIDE", "inchikey": "KEDVVWYORTYBCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O2S/c1-2-3-7-15-11(18)9-20-13-17-16-12(19-13)10-5-4-6-14-8-10/h4-6,8H,2-3,7,9H2,1H3,(H,15,18)", "smiles": "CCCCNC(=O)CSc1oc(nn1)c2cccnc2"}, {"compound_id": 2123747, "pref_name": "DORIPENEM", "inchikey": "AVAACINZEOAHHE-VFZPANTDSA-N", "inchi": "InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12"}, {"compound_id": 3202495, "pref_name": "P-MENTHAN-2-OL", "inchikey": "ULJXKUJMXIVDOY-OPRDCNLKSA-N", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)10(11)6-9/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)[C@H](O)C1"}, {"compound_id": 3198920, "pref_name": "2-(2-PHENYLETHYNYL)PYRIDINE", "inchikey": "RODTWUBQTXSTLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h1-8,11H", "smiles": "c1ccc(cc1)C#Cc1ncccc1"}, {"compound_id": 3208230, "pref_name": "(1,1'-BICYCLOHEXYL)-1-OL", "inchikey": "PVSNMDAHWMHSBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h11,13H,1-10H2", "smiles": "OC1(CCCCC1)C1CCCCC1"}, {"compound_id": 3227205, "pref_name": "DI-SEC-BUTYL SULPHIDE", "inchikey": "IEBAOPMEYUWQPD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18S/c1-5-7(3)9-8(4)6-2/h7-8H,5-6H2,1-4H3", "smiles": "S(C(C)CC)C(C)CC"}, {"compound_id": 3443415, "pref_name": "3-(3,4-DIMETHOXYPHENYL)-4H-INDENO[1,2-C][1,2]ISOXAZOL-4-ONE", "inchikey": "YFRQUQJOOJBHDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13NO4/c1-21-13-8-7-10(9-14(13)22-2)18-15-16(19-23-18)11-5-3-4-6-12(11)17(15)20/h3-9H,1-2H3", "smiles": "COc1ccc(cc1OC)c2onc3c4ccccc4C(=O)c23"}, {"compound_id": 3197669, "pref_name": "5,6-DIHYDRO-4-METHYL-2-PHENYL-2H-PYRAN", "inchikey": "YXKYECZAOSJDGP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3", "smiles": "O1CCC(=CC1C=2C=CC=CC2)C"}, {"compound_id": 3437031, "pref_name": "1,3-BIS-[(3-HYDROXY-NAPHTHALEN-2-YL)-PHENYL-METHYL]-UREA", "inchikey": "FQYFZCXHRMDVGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H28N2O3/c38-31-21-27-17-9-7-15-25(27)19-29(31)33(23-11-3-1-4-12-23)36-35(40)37-34(24-13-5-2-6-14-24)30-20-26-16-8-10-18-28(26)22-32(30)39/h1-22,33-34,38-39H,(H2,36,37,40)", "smiles": "Oc1cc2ccccc2cc1C(NC(=O)NC(c3ccccc3)c4cc5ccccc5cc4O)c6ccccc6"}, {"compound_id": 3210620, "pref_name": "1,8-DIHYDROXY-4,5-DINITROANTHRAQUINONE", "inchikey": "GJCHQJDEYFYWER-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H", "smiles": "Oc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3207175, "pref_name": "4',5-DIBROMOSALICYLANILIDE", "inchikey": "CTFFKFYWSOSIAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Br2NO2/c14-8-1-4-10(5-2-8)16-13(18)11-7-9(15)3-6-12(11)17/h1-7,17H,(H,16,18)", "smiles": "Oc1ccc(Br)cc1C(=O)Nc1ccc(Br)cc1"}, {"compound_id": 3240781, "pref_name": "ETHYL 3-ETHYL-7-METHYL-2,6-OCTADIENOATE", "inchikey": "KAMKWIZOEQZOLH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-5-12(9-7-8-11(3)4)10-13(14)15-6-2/h8,10H,5-7,9H2,1-4H3", "smiles": "O=C(OCC)C=C(CC)CCC=C(C)C"}, {"compound_id": 3233354, "pref_name": "BENZENE, ((2-METHOXYETHOXY)METHYL)-", "inchikey": "XBSQOKFFZZKPFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-11-7-8-12-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3", "smiles": "COCCOCc1ccccc1"}, {"compound_id": 3252280, "pref_name": "SEBACIC ACID, DIPHENYLESTER", "inchikey": "ODVYFOLTLWONHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26O4/c23-21(25-19-13-7-5-8-14-19)17-11-3-1-2-4-12-18-22(24)26-20-15-9-6-10-16-20/h5-10,13-16H,1-4,11-12,17-18H2", "smiles": "C1=CC=C(C=C1)OC(=O)CCCCCCCCC(=O)OC2=CC=CC=C2"}, {"compound_id": 3242954, "pref_name": "2-METHOXY-5-METHYLANILINE", "inchikey": "WXWCDTXEKCVRRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3", "smiles": "COc1ccc(C)cc1N"}, {"compound_id": 3433805, "pref_name": "5-AMINO-6-(3-FLUOROPHENYLAMINO)-3-(METHYLTHIO)-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "FERXDPQMGDIMLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN6OS/c1-27-16-14-15(25(23-16)13-8-3-2-4-9-13)22-18(24(20)17(14)26)21-12-7-5-6-11(19)10-12/h2-10H,20H2,1H3,(H,21,22)", "smiles": "CSc1nn(c2ccccc2)c3N=C(Nc4cccc(F)c4)N(N)C(=O)c13"}, {"compound_id": 3428043, "pref_name": "1-(5-CHLOROTHIAZOL-2-YL)-3-PHENETHYLTHIOUREA ", "inchikey": "FRTOQBKWAXWZAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClN3S2/c13-10-8-15-12(18-10)16-11(17)14-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,14,15,16,17)", "smiles": "Clc1cnc(NC(=S)NCCc2ccccc2)s1"}, {"compound_id": 3228784, "pref_name": "PHOSPHINE, 1,4-BUTANEDIYLBIS[DIPHENYL-", "inchikey": "BCJVBDBJSMFBRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28P2/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22H,13-14,23-24H2", "smiles": "C(CCP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1"}, {"compound_id": 3242505, "pref_name": "DIETHYL (6-PHENYL-3,8-PHENANTHRYLENE)DICARBAMATE", "inchikey": "CCAHTTXDBUOLQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N2O4/c1-3-17-18(4-2)24(32-26(28)30)14-22-19(17)10-11-20-21(22)12-16(13-23(20)31-25(27)29)15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3,(H2,27,29)(H2,28,30)", "smiles": "CCc1c(CC)c2ccc3c(OC(N)=O)cc(cc3c2cc1OC(N)=O)c4ccccc4"}, {"compound_id": 3211309, "pref_name": "5-PENTYLFURAN-2(5H)-ONE", "inchikey": "MXZSZHJBUODOJK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6-8H,2-5H2,1H3", "smiles": "O=C1OC(C=C1)CCCCC"}, {"compound_id": 3436923, "pref_name": "6,6-DICYCLOHEXYL-3-METHOXY-3-(4-METHOXYPHENYL)-3,6-DIHYDRO-2H-PYRAN", "inchikey": "AJMWCYUVXJGTED-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36O3/c1-26-23-15-13-20(14-16-23)24(27-2)17-18-25(28-19-24,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h13-18,21-22H,3-12,19H2,1-2H3", "smiles": "COc1ccc(cc1)C2(COC(C=C2)(C3CCCCC3)C4CCCCC4)OC"}, {"compound_id": 3207033, "pref_name": "TRIFLUOROIODOMETHANE", "inchikey": "VPAYJEUHKVESSD-UHFFFAOYSA-N", "inchi": "InChI=1/CF3I/c2-1(3,4)5", "smiles": "FC(F)(F)I"}, {"compound_id": 3217680, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-[ETHYL[(TRIDECAFLUOROHEXYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "HCLVYCJMWIGREO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14F13NO4S/c1-4-28(5-6-32-8(29)7(2)3)33(30,31)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h2,4-6H2,1,3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C(=C)C)C"}, {"compound_id": 3429631, "pref_name": "3-(4-FLUOROBENZYL)-5-((2,4-DICHLOROTHIAZOL-5-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE ", "inchikey": "VRKBIYDEMDUENJ-YHYXMXQVSA-N", "inchi": "InChI=1S/C14H7Cl2FN2O2S2/c15-11-9(22-13(16)18-11)5-10-12(20)19(14(21)23-10)6-7-1-3-8(17)4-2-7/h1-5H,6H2/b10-5-", "smiles": "Fc1ccc(CN2C(=O)S\\C(=C/c3sc(Cl)nc3Cl)\\C2=O)cc1"}, {"compound_id": 3258528, "pref_name": "(2S,3S,4S,5R)-6-(4-TERT-BUTYLPHENOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "GOIPNXCDBCWGIA-HXMBFPRCSA-N", "inchi": "InChI=1S/C16H22O7/c1-16(2,3)8-4-6-9(7-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h4-7,10-13,15,17-19H,1-3H3,(H,20,21)/t10-,11-,12+,13-,15?/m0/s1", "smiles": "CC(C)(C)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3205613, "pref_name": "3-OXO-N-(2-OXO-2,3-DIHYDRO-1H-BENZIMIDAZOL-5-YL)BUTANAMIDE", "inchikey": "VEMDQCGHZNXORX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O3/c1-6(15)4-10(16)12-7-2-3-8-9(5-7)14-11(17)13-8/h2-3,5H,4H2,1H3,(H,12,16)(H2,13,14,17)", "smiles": "CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1"}, {"compound_id": 3431170, "pref_name": "(E)-1-(2,4-DIHYDROXY-6-METHOXY-3,5-DIMETHYLPHENYL)-3-(2-HYDROXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "SPWBEELZNSXNME-CMDGGOBGSA-N", "inchi": "InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-9,19,21-22H,1-3H3/b9-8+", "smiles": "COc1c(C)c(O)c(C)c(O)c1C(=O)\\C=C\\c2ccccc2O"}, {"compound_id": 3432593, "pref_name": "METHABENZTHIAZURON", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)", "smiles": "CNC(=O)N(C)c1nc2ccccc2s1"}, {"compound_id": 3209736, "pref_name": "BIS(2-CHLORO-1-METHYLETHYL) ETHER", "inchikey": "QCFYJCYNJLBDRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3", "smiles": "CC(CCl)OC(C)CCl"}, {"compound_id": 3442878, "pref_name": "7-(4-BROMOBENZYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "QONJDMLBWVQWIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14BrNO3/c17-12-3-1-11(2-4-12)10-21-13-5-6-15-14(9-13)16(19)18-7-8-20-15/h1-6,9H,7-8,10H2,(H,18,19)", "smiles": "Brc1ccc(COc2ccc3OCCNC(=O)c3c2)cc1"}, {"compound_id": 3204909, "pref_name": "ETHYL 4-IODOBENZOATE", "inchikey": "YCBJOQUNPLTBGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9IO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(I)cc1"}, {"compound_id": 3454920, "pref_name": "(E)-2-(2-((3,5-DIFLUOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "HCFHEKNPGKGLAO-LTGZKZEYSA-N", "inchi": "InChI=1S/C17H16F2N2O3/c1-20-17(22)16(21-23-2)15-6-4-3-5-11(15)10-24-14-8-12(18)7-13(19)9-14/h3-9H,10H2,1-2H3,(H,20,22)/b21-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(F)cc(F)c2"}, {"compound_id": 3249602, "pref_name": "2-BROMO-5-NITROBENZOTRIFLUORIDE", "inchikey": "SXEQQBBOAMHOID-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3BrF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H", "smiles": "[O-][N+](=O)c1ccc(Br)c(c1)C(F)(F)F"}, {"compound_id": 3218073, "pref_name": "2-NITROBUTYL METHACRYLATE", "inchikey": "DOEOZIKIOFMZJE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO4/c1-4-7(9(11)12)5-13-8(10)6(2)3/h7H,2,4-5H2,1,3H3", "smiles": "O=C(OCC([N+](=O)[O-])CC)C(=C)C"}, {"compound_id": 3207051, "pref_name": "PHENOL, 2,6-DIISOPROPYL-3,5-DIMETHYL-", "inchikey": "BSRNBFQSPKHHOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-8(2)12-10(5)7-11(6)13(9(3)4)14(12)15/h7-9,15H,1-6H3", "smiles": "CC(C)c1c(O)c(C(C)C)c(C)cc1C"}, {"compound_id": 3237824, "pref_name": "2,2-DIMETHYLBUTANEDIOIC ACID", "inchikey": "GOHPTLYPQCTZSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)", "smiles": "CC(C)(CC(=O)O)C(=O)O"}, {"compound_id": 3236299, "pref_name": "GUANOXABENZ", "inchikey": "QKIQJNNDIWGVEH-UUILKARUSA-N", "inchi": "InChI=1S/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,15H,(H3,11,13,14)/b12-4+", "smiles": "c1cc(c(/C=N/NC(=N)NO)c(c1)Cl)Cl"}, {"compound_id": 3456014, "pref_name": "3-METHYL-4-(METHYLTHIO)PHENYL METHYLCARBAMATE", "inchikey": "SLZKSCPVPMUGAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2S/c1-7-6-8(13-10(12)11-2)4-5-9(7)14-3/h4-6H,1-3H3,(H,11,12)", "smiles": "CNC(=O)Oc1ccc(SC)c(C)c1"}, {"compound_id": 2125617, "pref_name": "ZAFIRLUKAST", "inchikey": "YEEZWCHGZNKEEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)", "smiles": "COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12"}, {"compound_id": 3215209, "pref_name": "4-(4-CHLOROPHENYL)DIHYDRO-2H-PYRAN-2,6(3H)-DIONE", "inchikey": "OCZRLOJECISNAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClO3/c12-9-3-1-7(2-4-9)8-5-10(13)15-11(14)6-8/h1-4,8H,5-6H2", "smiles": "Clc1ccc(cc1)C1CC(=O)OC(=O)C1"}, {"compound_id": 3443271, "pref_name": "2-CHLORO-5-NITROBENZOIC ACID METHYL ESTER", "inchikey": "VCYWZLGOWNCJNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3", "smiles": "COC(=O)c1cc(ccc1Cl)[N+](=O)[O-]"}, {"compound_id": 3441318, "pref_name": "N-(2,4-DIMETHYLPHENYLCARBAMOYL)-2-OXOCYCLOHEPTANE-1-SULFONAMIDE", "inchikey": "MNRWLOFOOVWNOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O4S/c1-11-8-9-13(12(2)10-11)17-16(20)18-23(21,22)15-7-5-3-4-6-14(15)19/h8-10,15H,3-7H2,1-2H3,(H2,17,18,20)", "smiles": "Cc1ccc(NC(=O)NS(=O)(=O)C2CCCCCC2=O)c(C)c1"}, {"compound_id": 3228090, "pref_name": "3-[1,1'-BIPHENYL]-4-YL-1-BROMO-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "VLTQDLHIBNGGAL-UHFFFAOYSA-N", "inchi": "InChI=1/C22H19Br/c23-22-15-20(14-19-8-4-5-9-21(19)22)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,20,22H,14-15H2", "smiles": "BrC1C=2C=CC=CC2CC(C=3C=CC(=CC3)C=4C=CC=CC4)C1"}, {"compound_id": 3204518, "pref_name": "2-NAPHTHALENESULFONIC ACID, 4-HYDROXY-7-(METHYLAMINO)-", "inchikey": "ZCNCWYFISJTFHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO4S/c1-12-8-2-3-10-7(4-8)5-9(6-11(10)13)17(14,15)16/h2-6,12-13H,1H3,(H,14,15,16)", "smiles": "CNc1cc2cc(cc(O)c2cc1)S(=O)(=O)O"}, {"compound_id": 3441882, "pref_name": "WKLFKKILKFL-NH2", "inchikey": "YYMIOYBUXFHDBH-JKLHDIOISA-N", "inchi": "InChI=1S/C77H123N17O11/c1-9-50(8)66(77(105)93-63(42-49(6)7)73(101)87-59(34-20-24-38-80)71(99)91-65(44-52-28-14-11-15-29-52)76(104)89-61(67(83)95)40-47(2)3)94-72(100)60(35-21-25-39-81)86-69(97)58(33-19-23-37-79)88-75(103)64(43-51-26-12-10-13-27-51)92-74(102)62(41-48(4)5)90-70(98)57(32-18-22-36-78)85-68(96)55(82)45-53-46-84-56-31-17-16-30-54(53)56/h10-17,26-31,46-50,55,57-66,84H,9,18-25,32-45,78-82H2,1-8H3,(H2,83,95)(H,85,96)(H,86,97)(H,87,101)(H,88,103)(H,89,104)(H,90,98)(H,91,99)(H,92,102)(H,93,105)(H,94,100)/t50-,55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 3455704, "pref_name": "(E)-2-(2-((5-CHLOROPYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "OXORIZFZEKALDU-HMMYKYKNSA-N", "inchi": "InChI=1S/C16H16ClN3O3/c1-18-16(21)15(20-22-2)13-6-4-3-5-11(13)10-23-14-8-7-12(17)9-19-14/h3-9H,10H2,1-2H3,(H,18,21)/b20-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(Cl)cn2"}, {"compound_id": 3214895, "pref_name": "5-(BENZOYLAMINO)-4-HYDROXY-3-[[1-SULPHO-6-[[2-(SULPHOOXY)ETHYL]SULPHONYL]-2-NAPHTHYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "HIJJKUHQANBAOM-UHFFFAOYSA-N", "inchi": "InChI=1/C29H23N3O17S5/c33-27-25-18(13-20(51(37,38)39)15-23(25)30-29(34)16-4-2-1-3-5-16)14-24(52(40,41)42)26(27)32-31-22-9-6-17-12-19(7-8-21(17)28(22)53(43,44)45)50(35,36)11-10-49-54(46,47)48/h1-9,12-15,33H,10-11H2,(H,30,34)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)", "smiles": "O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC4=CC(=CC=C4C3S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O)C(O)=C21)S(=O)(=O)O)S(=O)(=O)O)C=5C=CC=CC5"}, {"compound_id": 3240707, "pref_name": "4-AMINO-5-CHLORO-2,6-DIMETHYLPYRIMIDINE", "inchikey": "BKFCZKYCVQQMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClN3/c1-3-5(7)6(8)10-4(2)9-3/h1-2H3,(H2,8,9,10)", "smiles": "Cc1nc(C)c(Cl)c(N)n1"}, {"compound_id": 3444981, "pref_name": "3-(2,5-DIMETHOXYPHENYL)-1-(5-METHYLFURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "AABYHXILLYTODR-FNORWQNLSA-N", "inchi": "InChI=1S/C16H16O4/c1-11-4-8-16(20-11)14(17)7-5-12-10-13(18-2)6-9-15(12)19-3/h4-10H,1-3H3/b7-5+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2oc(C)cc2)c1"}, {"compound_id": 3233787, "pref_name": "4-AMINONAPHTHALENE-1,8-DICARBOXYLIC ANHYDRIDE", "inchikey": "QIXHMCMCFSNKOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7NO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H,13H2", "smiles": "Nc1ccc2C(=O)OC(=O)c3c2c1ccc3"}, {"compound_id": 3204354, "pref_name": "2-METHYL-6-NITROANILINE", "inchikey": "FCMRHMPITHLLLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,8H2,1H3", "smiles": "Cc1cccc(c1N)[N+]([O-])=O"}, {"compound_id": 3255883, "pref_name": "18-HYDROXYOLEIC ACID", "inchikey": "LQUHZVLTTWMBTO-UPHRSURJSA-N", "inchi": "InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/b2-1-", "smiles": "C(=CCCCCCCCC(=O)O)CCCCCCCCO"}, {"compound_id": 3249957, "pref_name": "DISODIUM 1-AMINO-4-(CYCLOHEXYLAMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENEDISULPHONATE", "inchikey": "YSNHCTJLQKUBFI-UHFFFAOYSA-L", "inchi": "InChI=1/C20H22N2O8S2.2Na/c21-20(32(28,29)30)15(31(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(20)19(24)13-9-5-4-8-12(13)18(16)23;;/h4-5,8-11,15,22H,1-3,6-7,21H2,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C1C(=CC(C3(N)S(=O)(=O)[O-])S(=O)(=O)[O-])NC4CCCCC4"}, {"compound_id": 3426920, "pref_name": "N-(4-(3-BROMOPHENYLAMINO)-3-CYANOQUINOLIN-6-YL)BUT-2-YNAMIDE ", "inchikey": "PBDJWRUCRSLDEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13BrN4O/c1-2-4-19(26)24-16-7-8-18-17(10-16)20(13(11-22)12-23-18)25-15-6-3-5-14(21)9-15/h3,5-10,12H,1H3,(H,23,25)(H,24,26)", "smiles": "CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1"}, {"compound_id": 3437795, "pref_name": "ETHYL,ISO-PROPYL1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "VYTNOCFJTRVNNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N4O4S/c1-7-31-22(29)19-15(4)26-16(5)20(23(30)32-14(2)3)21(19)18-13-25-24(33-6)28(18)27-17-11-9-8-10-12-17/h8-14,21,26-27H,7H2,1-6H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OC(C)C)C"}, {"compound_id": 3443732, "pref_name": "5-((2-(BENZYLTHIO)-4-CHLOROTHIAZOL-5-YL)METHYLENE)-3-(4-CHLOROBENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "QXTVOOOHIQVWNN-YVLHZVERSA-N", "inchi": "InChI=1S/C21H14Cl2N2O2S3/c22-15-8-6-13(7-9-15)11-25-19(26)17(30-21(25)27)10-16-18(23)24-20(29-16)28-12-14-4-2-1-3-5-14/h1-10H,11-12H2/b17-10-", "smiles": "Clc1ccc(CN2C(=O)S\\C(=C/c3sc(SCc4ccccc4)nc3Cl)\\C2=O)cc1"}, {"compound_id": 3234865, "pref_name": "BENZYLPHENYLEPHRONE", "inchikey": "DWMWFFWZJCCKCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO2/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14/h2-10,18H,11-12H2,1H3", "smiles": "CN(CC(=O)c1cccc(O)c1)Cc1ccccc1"}, {"compound_id": 3252250, "pref_name": "4-[(2-FURANYLMETHYL)THIO]-2-PENTANONE", "inchikey": "IUNKNKANRUMCNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2S/c1-8(11)6-9(2)13-7-10-4-3-5-12-10/h3-5,9H,6-7H2,1-2H3", "smiles": "CC(CC(=O)C)SCC1=CC=CO1;CC(CC(C)=O)SCc1occc1"}, {"compound_id": 2321966, "pref_name": "NORUCHOLIC ACID", "inchikey": "QYYDXDSPYPOWRO-JHMCBHKWSA-N", "inchi": "InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19+,21+,22+,23-/m1/s1", "smiles": "C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3195682, "pref_name": "FURFURYL ISOBUTYRATE", "inchikey": "SZWUNATWHPNXKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-7(2)9(10)12-6-8-4-3-5-11-8/h3-5,7H,6H2,1-2H3", "smiles": "CC(C)C(=O)OCc1ccco1"}, {"compound_id": 3260646, "pref_name": "[D-ASP3,(E)-DHB7]MC-YR", "inchikey": "HCSRXVAEHOQWBK-RYYUPNNBSA-N", "inchi": "InChI=1S/C51H70N10O13/c1-7-35-46(67)55-31(5)45(66)60-39(25-33-16-18-34(62)19-17-33)48(69)61-40(50(72)73)27-43(64)57-37(14-11-23-54-51(52)53)47(68)58-36(30(4)44(65)59-38(49(70)71)21-22-42(63)56-35)20-15-28(2)24-29(3)41(74-6)26-32-12-9-8-10-13-32/h7-10,12-13,15-20,24,29-31,36-41,62H,11,14,21-23,25-27H2,1-6H3,(H,55,67)(H,56,63)(H,57,64)(H,58,68)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+,35-7+/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1", "smiles": "O=C(N/C(C(N[C@@H](C1=O)C)=O)=C/C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3212229, "pref_name": "LITHIUM DODECYL SULPHATE", "inchikey": "YFVGRULMIQXYNE-UHFFFAOYSA-M", "smiles": "[Li+].CCCCCCCCCCCCOS([O-])(=O)=O"}, {"compound_id": 3240010, "pref_name": "AZEPINDOLE", "inchikey": "FEJCIXJKPISCJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/h1-2,4-5,8,13H,3,6-7,9H2", "smiles": "C1CNCc2cc3ccccc3n2C1"}, {"compound_id": 3209353, "pref_name": "PRAZOLE", "inchikey": "BNRMWKUVWLKDQJ-YJBOKZPZSA-N", "inchi": "InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m0/s1", "smiles": "FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3C[C@@H]3CCC[C@H]43)CC2)c1"}, {"compound_id": 3231580, "pref_name": "4-METHYL-1,3-BENZODIOXOLE", "inchikey": "INHYNOZJAVXMJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-6-3-2-4-7-8(6)10-5-9-7/h2-4H,5H2,1H3", "smiles": "Cc1cccc2c1OCO2"}, {"compound_id": 3212084, "pref_name": "CYCLOPENTYL BUTYRATE", "inchikey": "OZORRWASBYZFPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-2-5-9(10)11-8-6-3-4-7-8/h8H,2-7H2,1H3", "smiles": "CCCC(=O)OC1CCCC1"}, {"compound_id": 3261154, "pref_name": "3,4,4'-TRIAMINODIPHENYL ETHER", "inchikey": "MPKIJEUTPZPJFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H,13-15H2", "smiles": "Nc1ccc(Oc2ccc(N)c(N)c2)cc1"}, {"compound_id": 3426568, "pref_name": "(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(3-CARBOXY-2,2-DIMETHYLPROPANOYLOXY)-5A,5B,8,8,11A-PENTAMETHYL-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID ", "inchikey": "WKVXFEVSMIHJMV-WRFMNRASSA-N", "inchi": "InChI=1S/C36H56O6/c1-21(2)22-12-17-36(29(39)40)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-30(41)31(3,4)20-27(37)38)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,37,38)(H,39,40)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O"}, {"compound_id": 3258357, "pref_name": "PROP-2-EN-1-YL 3-CYCLOHEXYLPROPANOATE", "inchikey": "TWXUTZNBHUWMKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2", "smiles": "C=CCOC(=O)CCC1CCCCC1"}, {"compound_id": 3197951, "pref_name": "DIBENZO(G,P)CHRYSENE", "inchikey": "GQDKQZAEQBGVBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16/c1-5-13-21-17(9-1)18-10-2-6-14-22(18)26-24-16-8-4-12-20(24)19-11-3-7-15-23(19)25(21)26/h1-16H", "smiles": "c1cc2c(cc1)c1c(c3ccccc3c3ccccc13)c1c2cccc1"}, {"compound_id": 3194847, "pref_name": "2-CHLOROETHYL VINYL ETHER", "inchikey": "DNJRKFKAFWSXSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO/c1-2-6-4-3-5/h2H,1,3-4H2", "smiles": "ClCCOC=C"}, {"compound_id": 3448015, "pref_name": "2,2-DICHLORO-N-(2-(4-CHLOROTHIOPHEN-2-YL)ETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE ", "inchikey": "UGXOFPYMLFHVFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl3NOS/c1-3-12(8(2)13(12,15)16)11(18)17-5-4-10-6-9(14)7-19-10/h6-8H,3-5H2,1-2H3,(H,17,18)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2cc(Cl)cs2"}, {"compound_id": 3451480, "pref_name": "RAC-[5-(3-(2-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL](PYRIDIN-4-YL)METHANONE", "inchikey": "XFQXTHZLDMAELL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H25N5O2/c1-38-29-15-9-8-14-25(29)30-26(21-35(34-30)24-12-6-3-7-13-24)28-20-27(22-10-4-2-5-11-22)33-36(28)31(37)23-16-18-32-19-17-23/h2-19,21,28H,20H2,1H3", "smiles": "COc1ccccc1c2nn(cc2C3CC(=NN3C(=O)c4ccncc4)c5ccccc5)c6ccccc6"}, {"compound_id": 3451092, "pref_name": "N-(3,4-DIMETHOXYBENZYL)-N-METHYLDODECANAMIDE", "inchikey": "OMSQGPXFLDSFES-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H37NO3/c1-5-6-7-8-9-10-11-12-13-14-22(24)23(2)18-19-15-16-20(25-3)21(17-19)26-4/h15-17H,5-14,18H2,1-4H3", "smiles": "CCCCCCCCCCCC(=O)N(C)Cc1ccc(OC)c(OC)c1"}, {"compound_id": 3218674, "pref_name": "1-CHLOROETHYL PIVALATE", "inchikey": "VQEZDLXEVJCRMO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13ClO2/c1-5(8)10-6(9)7(2,3)4/h5H,1-4H3", "smiles": "O=C(OC(Cl)C)C(C)(C)C"}, {"compound_id": 3456753, "pref_name": "1-(3,4-DIHYDRO-3-PHENYL-2-(1H-1,2,4-TRIAZOL-1-YL)QUINAZOLIN-4-YL)-PROPAN-2-ONE", "inchikey": "AFIGAIYLZNBNTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O/c1-14(25)11-18-16-9-5-6-10-17(16)22-19(23-13-20-12-21-23)24(18)15-7-3-2-4-8-15/h2-10,12-13,18H,11H2,1H3", "smiles": "CC(=O)CC1N(C(=Nc2ccccc12)n3cncn3)c4ccccc4"}, {"compound_id": 3252340, "pref_name": "1-PENTEN-3-ONE, 5-CHLORO-", "inchikey": "XLFDSXRUZDTNER-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO/c1-2-5(7)3-4-6/h2H,1,3-4H2", "smiles": "ClCCC(=O)C=C"}, {"compound_id": 3208423, "pref_name": "SECOVERINE", "inchikey": "WAVYHSURRZBQKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35NO2/c1-4-23(16-8-11-22(24)20-9-6-5-7-10-20)18(2)17-19-12-14-21(25-3)15-13-19/h12-15,18,20H,4-11,16-17H2,1-3H3", "smiles": "[Cl-].CC[NH+](CCCC(=O)C1CCCCC1)C(C)Cc2ccc(OC)cc2"}, {"compound_id": 2124567, "pref_name": "MECLOCYCLINE SULFOSALICYLATE", "inchikey": "FYSVKUUNXYGFLA-CCHMMTNSSA-N", "inchi": "InChI=1S/C22H21ClN2O8.C7H6O6S/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32);1-3,8H,(H,9,10)(H,11,12,13)/t10-,14-,15+,17+,22+;/m1./s1", "smiles": "C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O"}, {"compound_id": 3449352, "pref_name": "2-PHENYL-4H-PYRAZOLO[1,5-C][1,3,5]THIADIAZIN-4-ONE", "inchikey": "OAHQAQRNPGNDGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7N3OS/c15-11-14-9(6-7-12-14)13-10(16-11)8-4-2-1-3-5-8/h1-7H", "smiles": "O=C1SC(=Nc2ccnn12)c3ccccc3"}, {"compound_id": 3436852, "pref_name": "2-[(Z)-1-(4-HYDROXYPHENYL)ETHYLIDENE]-N,N-BIS(PHENYLMETHYL)HYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "LWGCPKZKHCMVQR-MOHJPFBDSA-N", "inchi": "InChI=1S/C23H23N3OS/c1-18(21-12-14-22(27)15-13-21)24-25-23(28)26(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,27H,16-17H2,1H3,(H,25,28)/b24-18-", "smiles": "C\\C(=N\\NC(=S)N(Cc1ccccc1)Cc2ccccc2)\\c3ccc(O)cc3"}, {"compound_id": 3426557, "pref_name": "[2-(5-METHOXY-2-PHENYL-1H-INDOL-3-YL)-ETHYL]-DIMETHYL-AMINE ", "inchikey": "VSGPGYWZVPDDSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O/c1-21(2)12-11-16-17-13-15(22-3)9-10-18(17)20-19(16)14-7-5-4-6-8-14/h4-10,13,20H,11-12H2,1-3H3", "smiles": "COc1ccc2[nH]c(c(CCN(C)C)c2c1)c3ccccc3"}, {"compound_id": 3207776, "pref_name": "ORYZANOL", "inchikey": "FODTZLFLDFKIQH-GHRIWEEISA-N", "inchi": "InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1", "smiles": "COc1cc(C=CC(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]6(C)[C@H](CC[C@@]6(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](C)CCC=C(C)C)ccc1O"}, {"compound_id": 3236466, "pref_name": "N-(3-(BIS(3-PHENYLPROPYL)AMINO)PHENYL)ACETAMIDE", "inchikey": "RGTILWBSOZQZFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30N2O/c1-22(29)27-25-17-8-18-26(21-25)28(19-9-15-23-11-4-2-5-12-23)20-10-16-24-13-6-3-7-14-24/h2-8,11-14,17-18,21H,9-10,15-16,19-20H2,1H3,(H,27,29)", "smiles": "CC(=O)Nc1cc(ccc1)N(CCCc1ccccc1)CCCc1ccccc1"}, {"compound_id": 3458464, "pref_name": "(2S)-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)BENZYL]-2-OXOETHYL}-3-PHENYL-2-[(PHENYLACETYL)AMINO]PROPANAMIDE", "inchikey": "JZINOMQSKFFHFP-ZEQRLZLVSA-N", "inchi": "InChI=1S/C29H28N4O6S/c30-28(36)23(15-21-11-13-22(14-12-21)25-18-27(35)33-40(25,38)39)32-29(37)24(16-19-7-3-1-4-8-19)31-26(34)17-20-9-5-2-6-10-20/h1-14,18,23-24H,15-17H2,(H2,30,36)(H,31,34)(H,32,37)(H,33,35)/t23-,24-/m0/s1", "smiles": "NC(=O)[C@H](Cc1ccc(cc1)C2=CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccccc4"}, {"compound_id": 3248444, "pref_name": "2-METHYLPROPYL 1-METHYL-3-(4-METHYL-3-PENTENYL)CYCLOHEX-3-ENE-1-CARBOXYLATE", "inchikey": "MWSFCHQEVONRLO-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O2/c1-14(2)8-6-9-16-10-7-11-18(5,12-16)17(19)20-13-15(3)4/h8,10,15H,6-7,9,11-13H2,1-5H3", "smiles": "O=C(OCC(C)C)C1(C)CC(=CCC1)CCC=C(C)C"}, {"compound_id": 3259852, "pref_name": "SODIUM CYCLAMATE", "inchikey": "UDIPTWFVPPPURJ-UHFFFAOYSA-M", "inchi": "InChI=1/C6H13NO3S.Na/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)NC1CCCCC1"}, {"compound_id": 3252614, "pref_name": "DIISONONYL CYCLOHEXANE-1,2-DICARBOXYLATE", "inchikey": "HORIEOQXBKUKGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3", "smiles": "CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C"}, {"compound_id": 3452836, "pref_name": "ETHYL(2S)-2-({[1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}AMINO)-3-METHYLBUTANOATE", "inchikey": "DERJXYPIHGDTJR-INIZCTEOSA-N", "inchi": "InChI=1S/C20H23F3N2O4/c1-5-25-10-14(18(27)24-16(11(3)4)19(28)29-6-2)17(26)13-8-7-12(9-15(13)25)20(21,22)23/h7-11,16H,5-6H2,1-4H3,(H,24,27)/t16-/m0/s1", "smiles": "CCOC(=O)[C@@H](NC(=O)C1=CN(CC)c2cc(ccc2C1=O)C(F)(F)F)C(C)C"}, {"compound_id": 3246568, "pref_name": "UNDECANE-1,11-DIOL", "inchikey": "XSMIOONHPKRREI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h12-13H,1-11H2", "smiles": "OCCCCCCCCCCCO"}, {"compound_id": 3194217, "pref_name": "DIMORPHOLAMINE", "inchikey": "HZTMGWSBSDLALI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38N4O4/c1-3-5-7-21(19(25)23-11-15-27-16-12-23)9-10-22(8-6-4-2)20(26)24-13-17-28-18-14-24/h3-18H2,1-2H3", "smiles": "CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1"}, {"compound_id": 3249319, "pref_name": "6-CHLORO-5-(CYCLOPENTYLMETHYL)-2,3-DIHYDRO-1H-INDENE-1-CARBOXYLIC ACID", "inchikey": "SKYWJQHJFLDKCI-UHFFFAOYSA-N", "inchi": "InChI=1/C16H19ClO2/c17-15-9-14-11(5-6-13(14)16(18)19)8-12(15)7-10-3-1-2-4-10/h8-10,13H,1-7H2,(H,18,19)", "smiles": "O=C(O)C1C2=CC(Cl)=C(C=C2CC1)CC3CCCC3"}, {"compound_id": 3222466, "pref_name": "OCTAHYDRO-1,5,5,8A-TETRAMETHYL-1,4-METHANOAZULEN-7-(1H)-ONE", "inchikey": "BMLTXHGGEJNZIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-13(2)7-10(16)8-15(4)11-5-6-14(15,3)9-12(11)13/h11-12H,5-9H2,1-4H3", "smiles": "CC1(C)CC(=O)CC2(C)C3CCC2(C)CC13"}, {"compound_id": 3218579, "pref_name": "5-HYDROXY-2-METHYLPYRIDINE 1-OXIDE", "inchikey": "RFESWJXQFMZDBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7NO2/c1-5-2-3-6(8)4-7(5)9/h2-4,8H,1H3", "smiles": "[O-][N+]1=CC(O)=CC=C1C"}, {"compound_id": 3253991, "pref_name": "1-(TERT-BUTYL)-4-METHYLNAPHTHALENE", "inchikey": "APXKKRBPTNNHGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-11-9-10-14(15(2,3)4)13-8-6-5-7-12(11)13/h5-10H,1-4H3", "smiles": "Cc1ccc(c2c1cccc2)C(C)(C)C"}, {"compound_id": 3457173, "pref_name": "N-(4-FLUORO-3-NITROPHENYL)-4-METHYL-3-NITROBENZENESULFONAMIDE", "inchikey": "YWRZIKNZLDLPRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10FN3O6S/c1-8-2-4-10(7-12(8)16(18)19)24(22,23)15-9-3-5-11(14)13(6-9)17(20)21/h2-7,15H,1H3", "smiles": "Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc2ccc(F)c(c2)[N+](=O)[O-]"}, {"compound_id": 3433083, "pref_name": "3-(BENZYLAMINO)-5-METHOXY-2-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "ULOBSIZTEILJSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO3/c1-12-17(20-11-13-7-4-3-5-8-13)19(22)16-14(18(12)21)9-6-10-15(16)23-2/h3-10,20H,11H2,1-2H3", "smiles": "COc1cccc2C(=O)C(=C(NCc3ccccc3)C(=O)c12)C"}, {"compound_id": 3235951, "pref_name": "N-[N-[(PHENYLMETHOXY)CARBONYL]-L-PHENYLALANYL]GLYCINE", "inchikey": "OEIUAJRTESSOCC-INIZCTEOSA-N", "inchi": "InChI=1/C19H20N2O5/c22-17(23)12-20-18(24)16(11-14-7-3-1-4-8-14)21-19(25)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,21,25)(H,22,23)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NCC(=O)O)CC=2C=CC=CC2"}, {"compound_id": 3231414, "pref_name": "N,N-DIMETHYLOCTYLAMINE", "inchikey": "UQKAOOAFEFCDGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23N/c1-4-5-6-7-8-9-10-11(2)3/h4-10H2,1-3H3", "smiles": "CCCCCCCCN(C)C"}, {"compound_id": 3239429, "pref_name": "BENZOIC ACID, 2-AMINO-5-NITRO-", "inchikey": "RUCHWTKMOWXHLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)", "smiles": "Nc1ccc(cc1C(=O)O)[N+](=O)[O-]"}, {"compound_id": 3443480, "pref_name": "(3R,5R,8R,9S,10S,12S,13S,14S,17R)-17-((S)-1-(BENZYLAMINO)PROPAN-2-YL)-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,12-DIYL DIACETATE", "inchikey": "ALXOQCMPDLIDDN-BPRGTMDCSA-N", "inchi": "InChI=1S/C33H49NO4/c1-21(19-34-20-24-9-7-6-8-10-24)28-13-14-29-27-12-11-25-17-26(37-22(2)35)15-16-32(25,4)30(27)18-31(33(28,29)5)38-23(3)36/h6-10,21,25-31,34H,11-20H2,1-5H3/t21-,25-,26-,27+,28-,29+,30+,31+,32+,33-/m1/s1", "smiles": "C[C@H](CNCc1ccccc1)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@H](CC[C@]5(C)[C@H]4C[C@H](OC(=O)C)[C@]23C)OC(=O)C"}, {"compound_id": 3431636, "pref_name": "3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-1-((DIBENZYLAMINO)METHYL)INDOLIN-2-ONE", "inchikey": "NNXVXPDHXUMGRF-AZOIZXLMSA-N", "inchi": "InChI=1S/C37H35ClN6O4/c1-46-31-17-26(18-32(47-2)34(31)48-3)16-27-20-40-37(42-35(27)39)41-33-29-19-28(38)14-15-30(29)44(36(33)45)23-43(21-24-10-6-4-7-11-24)22-25-12-8-5-9-13-25/h4-15,17-20H,16,21-23H2,1-3H3,(H2,39,40,42)/b41-33-", "smiles": "COc1cc(Cc2cnc(\\N=C\\3/C(=O)N(CN(Cc4ccccc4)Cc5ccccc5)c6ccc(Cl)cc36)nc2N)cc(OC)c1OC"}, {"compound_id": 3245774, "pref_name": "TETRASODIUM 4,4'-BIS[[4-MORPHOLINO-6-[(3-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "APBQAOVDWIUKOY-YZNHWISSSA-J", "inchi": "InChI=1/C40H40N12O14S4.4Na/c53-67(54,55)31-5-1-3-27(21-31)41-35-45-37(49-39(47-35)51-13-17-65-18-14-51)43-29-11-9-25(33(23-29)69(59,60)61)7-8-26-10-12-30(24-34(26)70(62,63)64)44-38-46-36(48-40(50-38)52-15-19-66-20-16-52)42-28-4-2-6-32(22-28)68(56,57)58;;;;/h1-12,21-24H,13-20H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)NC=2N=C(N=C(N2)N3CCOCC3)NC4=CC=C(C=CC5=CC=C(C=C5S(=O)(=O)[O-])NC6=NC(=NC(=N6)N7CCOCC7)NC8=CC=CC(=C8)S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-]"}, {"compound_id": 3248705, "pref_name": "3-[3-(BENZENESULFONAMIDO)-6-HYDROXY-2-BICYCLO[2.2.1]HEPTANYL]PROPANOIC ACID", "inchikey": "SINNEOMVGGONDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO5S/c18-14-9-10-8-13(14)12(6-7-15(19)20)16(10)17-23(21,22)11-4-2-1-3-5-11/h1-5,10,12-14,16-18H,6-9H2,(H,19,20)", "smiles": "c1ccc(cc1)S(=O)(=O)NC1C2CC(C1CCC(=O)O)C(C2)O"}, {"compound_id": 3448123, "pref_name": 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"inchi": "InChI=1S/C72H140O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-77-69(73)67-72(76,71(75)79-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)68-70(74)78-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h76H,4-68H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3449036, "pref_name": "1-BENZYL-3-(HYDROXY(8-METHOXY-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)METHYL)PIPERIDIN-2-ONE", "inchikey": "VUDXYLUTAZGKHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO5/c1-26-18-12-16(13-19-21(18)28-11-10-27-19)20(24)17-8-5-9-23(22(17)25)14-15-6-3-2-4-7-15/h2-4,6-7,12-13,17,20,24H,5,8-11,14H2,1H3", "smiles": "COc1cc(cc2OCCOc12)C(O)C3CCCN(Cc4ccccc4)C3=O"}, {"compound_id": 3216393, "pref_name": "SOLKETAL", "inchikey": "RNVYQYLELCKWAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3", "smiles": "CC1(C)OCC(CO)O1"}, {"compound_id": 3251156, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, BIS(2-ETHOXYETHYL) ESTER", "inchikey": "RMKYMNRQXYPJHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O6/c1-3-19-9-11-21-15(17)13-7-5-6-8-14(13)16(18)22-12-10-20-4-2/h5-8H,3-4,9-12H2,1-2H3", "smiles": "CCOCCOC(=O)c1ccccc1C(=O)OCCOCC"}, {"compound_id": 3255779, "pref_name": "M-TOLUENESULPHONAMIDE", "inchikey": "NVZINPVISUVPHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)", "smiles": "Cc1cccc(c1)S(=O)(=O)N"}, {"compound_id": 2318770, "pref_name": "DURLOBACTAM", "inchikey": "BISPBXFUKNXOQY-RITPCOANSA-N", "inchi": "InChI=1S/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/t5-,6+/m1/s1", "smiles": "CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(N)=O"}, {"compound_id": 3254263, "pref_name": "ETHENYLSILANETRIYL TRIACETATE", "inchikey": "NOZAQBYNLKNDRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O6Si/c1-5-15(12-6(2)9,13-7(3)10)14-8(4)11/h5H,1H2,2-4H3", "smiles": "O=C(OC(OC(=O)C)=C(OC(=O)C)[SiH3])C"}, {"compound_id": 3244513, "pref_name": "ACETOSULFONE", "inchikey": "VBRBBULHXGTZLN-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H15N3O5S2/c1-9(18)17-24(21,22)14-8-11(16)4-7-13(14)23(19,20)12-5-2-10(15)3-6-12/h2-8H,15-16H2,1H3,(H,17,18,21,22)/p-1", "smiles": "[Na+].CC(=O)N=[S]([O-])(=O)c1cc(N)ccc1[S](=O)(=O)c2ccc(N)cc2"}, {"compound_id": 3439557, "pref_name": "5-BENZYL-2-[(4-CHLOROPHENYL)SULFONYL]-4-(2-FURYLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "JKTKHLHQWQZXEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClN3O4S/c21-16-8-10-18(11-9-16)29(26,27)24-20(25)23(14-17-7-4-12-28-17)19(22-24)13-15-5-2-1-3-6-15/h1-12H,13-14H2", "smiles": "Clc1ccc(cc1)S(=O)(=O)N2N=C(Cc3ccccc3)N(Cc4occc4)C2=O"}, {"compound_id": 3220625, "pref_name": "ACETAMIDE, N-(4-BUTYL-2-NITROPHENYL)-", "inchikey": "XXHAVEZHZLGQOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O3/c1-3-4-5-10-6-7-11(13-9(2)15)12(8-10)14(16)17/h6-8H,3-5H2,1-2H3,(H,13,15)", "smiles": "CCCCc1cc(c(NC(=O)C)cc1)[N+](=O)[O-]"}, {"compound_id": 3443375, "pref_name": "2-AMINO-4-(3-COUMARINYL)THIAZOLE", "inchikey": "ABPCYGDHBSSVKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O2S/c13-12-14-9(6-17-12)8-5-7-3-1-2-4-10(7)16-11(8)15/h1-6H,(H2,13,14)", "smiles": "Nc1nc(cs1)C2=Cc3ccccc3OC2=O"}, {"compound_id": 3243723, "pref_name": "VINYL ISOCYANATE", "inchikey": "WARQUFORVQESFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NO/c1-2-4-3-5/h2H,1H2", "smiles": "C=CN=C=O"}, {"compound_id": 3249302, "pref_name": "PROPANOIC ACID, 2-HYDROXY-2-METHYL-, ETHYL ESTER", "inchikey": "GFUIDHWFLMPAGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-4-9-5(7)6(2,3)8/h8H,4H2,1-3H3", "smiles": "CCOC(=O)C(C)(C)O"}, {"compound_id": 3452055, "pref_name": "N2-(4-(BENZO[D]OXAZOL-2-YL)PHENYL)-6-CHLORO-N4-PHENYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "QTZHGOKJFZJJOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15ClN6O/c23-20-27-21(24-15-6-2-1-3-7-15)29-22(28-20)25-16-12-10-14(11-13-16)19-26-17-8-4-5-9-18(17)30-19/h1-13H,(H2,24,25,27,28,29)", "smiles": "Clc1nc(Nc2ccccc2)nc(Nc3ccc(cc3)c4oc5ccccc5n4)n1"}, {"compound_id": 3234101, "pref_name": "A,A',2,5-TETRAMETHYLPIPERAZINE-1,4-DIETHANOL", "inchikey": "DTQIXUAQWTUJSV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26N2O2/c1-9-5-14(8-12(4)16)10(2)6-13(9)7-11(3)15/h9-12,15-16H,5-8H2,1-4H3", "smiles": "OC(C)CN1CC(N(CC(O)C)CC1C)C"}, {"compound_id": 3455915, "pref_name": "N-(3-((6-CHLOROPYRIDIN-3-YL)METHYL)DIHYDROTHIOPHEN-2(3H)-YLIDENE)NITRAMIDE", "inchikey": "BPACHICOOGSYDS-RAXLEYEMSA-N", "inchi": "InChI=1S/C10H10ClN3O2S/c11-9-2-1-7(6-12-9)5-8-3-4-17-10(8)13-14(15)16/h1-2,6,8H,3-5H2/b13-10-", "smiles": "[O-][N+](=O)\\N=C\\1/SCCC1Cc2ccc(Cl)nc2"}, {"compound_id": 3253097, "pref_name": "3,7-DIMETHYLOCTA-1,6-DIENE-3-THIOL", "inchikey": "PJZSIZBTDLXGEN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18S/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3", "smiles": "SC(C=C)(C)CCC=C(C)C"}, {"compound_id": 3222595, "pref_name": "2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL DODECANOATE", "inchikey": "XVKKTGPETSQMSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H41NO2/c1-6-7-8-9-10-11-12-13-14-15-19(23)24-18-16-20(2,3)22-21(4,5)17-18/h18,22H,6-17H2,1-5H3", "smiles": "CCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1"}, {"compound_id": 3215310, "pref_name": "1,3,5-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE, 1,3,5-TRIS(2-CHLOROETHYL)-", "inchikey": "XVNBMCIQCILWHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12Cl3N3O3/c10-1-4-13-7(16)14(5-2-11)9(18)15(6-3-12)8(13)17/h1-6H2", "smiles": "ClCCn1c(=O)n(CCCl)c(=O)n(CCCl)c1=O"}, {"compound_id": 3207658, "pref_name": "9-PHOSPHABICYCLO[4.2.1]NONANE, 9-EICOSYL-", "inchikey": "UNOOEFGBOLKBFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H55P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-29-27-22-19-20-23-28(29)25-24-27/h27-28H,2-26H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCP1C2CCC1CCCC2"}, {"compound_id": 3227926, "pref_name": "BENZENESULFONAMIDE, 4-METHOXY-N-[5-(2-METHYLPROPYL", "inchikey": "LZCBNYVJTNCPDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O3S2/c1-9(2)8-12-14-15-13(20-12)16-21(17,18)11-6-4-10(19-3)5-7-11/h4-7,9H,8H2,1-3H3,(H,15,16)", "smiles": "COc1ccc(cc1)[S](=O)(=O)Nc2sc(CC(C)C)nn2"}, {"compound_id": 3206380, "pref_name": "TETRASODIUM [\u039c-[[3,3'-[(3,3'-DIHYDROXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[5-AMINO-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATO]](8-)]]DICUPRATE(4-)", "inchikey": "GWEZPAIPHHUMTI-UHFFFAOYSA-F", "inchi": "InChI=1/C32H24N6O16S4.2Cu.4Na/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42;;;;;;/h1-12,39-42H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;;;/q;2*+2;4*+1/p-8/rC32H20Cu2N6O16S4.4Na/c35-19-11-17(57(41,42)43)5-15-9-25(59(47,48)49)29-31(27(15)19)55-33-53-23-7-13(1-3-21(23)37-39-29)14-2-4-22-24(8-14)54-34-56-32-28-16(6-18(12-20(28)36)58(44,45)46)10-26(60(50,51)52)30(32)40-38-22;;;;/h1-12H,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].Nc1cc(cc2cc(c3N=Nc4ccc(cc4O[Cu]Oc3c12)c5ccc6N=Nc7c(O[Cu]Oc6c5)c8c(N)cc(cc8cc7S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3252155, "pref_name": "ABACAVIR", "inchikey": "MCGSCOLBFJQGHM-SCZZXKLOSA-N", "inchi": "InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1", "smiles": "Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1"}, {"compound_id": 3207615, "pref_name": "4-DODECYL-2,4-DIHYDRO-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "YVLZXJFEADROFR-UHFFFAOYSA-N", "inchi": "InChI=1/C22H34N2O/c1-3-4-5-6-7-8-9-10-11-15-18-21-19(2)23-24(22(21)25)20-16-13-12-14-17-20/h12-14,16-17,21H,3-11,15,18H2,1-2H3", "smiles": "O=C1N(N=C(C)C1CCCCCCCCCCCC)C=2C=CC=CC2"}, {"compound_id": 2127839, "pref_name": "PINAVERIUM", "inchikey": "DDHUTBKXLWCZCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1", "smiles": "COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC"}, {"compound_id": 3450435, "pref_name": "2-((2,4-DICHLOROPHENOXY)METHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "COFPOOKHLZWCDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2NO3/c16-9-5-6-13(11(17)7-9)20-8-14-18-12-4-2-1-3-10(12)15(19)21-14/h1-7H,8H2", "smiles": "Clc1ccc(OCC2=Nc3ccccc3C(=O)O2)c(Cl)c1"}, {"compound_id": 3459760, "pref_name": "N-(4-(2-AMINO-5-((4-METHOXYPHENYL)DIAZENYL)THIAZOL-4-YL)PHENYL)BENZAMIDE", "inchikey": "AHJHDNADAFMGIV-BYYHNAKLSA-N", "inchi": "InChI=1S/C23H19N5O2S/c1-30-19-13-11-18(12-14-19)27-28-22-20(26-23(24)31-22)15-7-9-17(10-8-15)25-21(29)16-5-3-2-4-6-16/h2-14H,1H3,(H2,24,26)(H,25,29)/b28-27+", "smiles": "COc1ccc(cc1)N=Nc2sc(N)nc2c3ccc(NC(=O)c4ccccc4)cc3"}, {"compound_id": 3213548, "pref_name": "1-CHLOROETHYL CHLOROFORMATE", "inchikey": "QOPVNWQGBQYBBP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4Cl2O2/c1-2(4)7-3(5)6/h2H,1H3", "smiles": "O=C(Cl)OC(Cl)C"}, {"compound_id": 3231952, "pref_name": "(2,4-DIFLUOROPHENYL)ACETONITRILE", "inchikey": "AGAOESUOSOGZOD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2", "smiles": "N#CCC1=CC=C(F)C=C1F"}, {"compound_id": 3260102, "pref_name": "6-[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLOXAN-2-YL]OXY-14-ETHYL-12,13-DIHYDROXY-4-(5-HYDROXY-4-METHOXY-4,6-DIMETHYLOXAN-2-YL)OXY-7-METHOXY-5,7,9,11,13-PENTAMETHYL-3-[(3,4,5,6-TETRAHYDROXYOXAN-2-YL)OXYMETHYL]-OXACYCLOTETRADECANE-2,10-DIONE  (CLARITHROMYCIN MET 13 -911)", "inchikey": "NHKNDAZOHCBJAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H77NO19/c1-14-26-43(9,54)34(50)21(4)28(45)19(2)16-42(8,56-13)36(62-40-29(46)25(44(10)11)15-20(3)58-40)22(5)33(61-27-17-41(7,55-12)35(51)23(6)59-27)24(37(52)60-26)18-57-39-32(49)30(47)31(48)38(53)63-39/h19-27,29-36,38-40,46-51,53-54H,14-18H2,1-13H3", "smiles": "O(C3OC(C)CC(C3O)N(C)C)C1C(CC(C)C(C(C)C(C(C(CC)OC(C(COC4OC(O)C(O)C(O)C4O)C(C1C)OC2OC(C)C(C(C2)(C)OC)O)=O)(C)O)O)=O)(C)OC"}, {"compound_id": 3192815, "pref_name": "PHOSPHORIC ACID, ISONONYL ESTER", "inchikey": "IDXWQJNXMQJTCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21O4P/c1-9(2)7-5-3-4-6-8-13-14(10,11)12/h9H,3-8H2,1-2H3,(H2,10,11,12)", "smiles": "CC(C)CCCCCCOP(=O)(O)O"}, {"compound_id": 3456454, "pref_name": "5-(((6-CHLOROPYRIDIN-3-YL)METHYL)(ETHYL)AMINO)-3-ETHOXY-1,2-DIMETHYL-4-NITRO-2,3-DIHYDRO-1H-PYRROL-2-OL", "inchikey": "KJUPSCHIFMZADG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN4O4/c1-5-20(10-11-7-8-12(17)18-9-11)15-13(21(23)24)14(25-6-2)16(3,22)19(15)4/h7-9,14,22H,5-6,10H2,1-4H3", "smiles": "CCOC1C(=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1(C)O)[N+](=O)[O-]"}, {"compound_id": 3440656, "pref_name": "ISOVALERYL ISOTHIOCYANATE", "inchikey": "LAJGSTFFYMRWDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NOS/c1-5(2)3-6(8)7-4-9/h5H,3H2,1-2H3", "smiles": "CC(C)CC(=O)N=C=S"}, {"compound_id": 3447048, "pref_name": "(+)-BETA-PINENE", "inchikey": "WTARULDDTDQWMU-RKDXNWHRSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1", "smiles": "CC1(C)[C@@H]2CCC(=C)[C@H]1C2"}, {"compound_id": 3452694, "pref_name": "N1-(2-(4-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBONYL)BENZAMIDO)ETHYL)-N4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)TEREPHTHALAMIDE", "inchikey": "HQRJPDCRVLNQMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H55N3O4/c1-29-26-37-39(47(8,9)23-22-45(37,4)5)28-35(29)40(51)30-10-12-31(13-11-30)41(52)48-24-25-49-42(53)32-14-16-33(17-15-32)43(54)50-34-18-19-36-38(27-34)46(6,7)21-20-44(36,2)3/h10-19,26-28H,20-25H2,1-9H3,(H,48,52)(H,49,53)(H,50,54)", "smiles": "Cc1cc2c(cc1C(=O)c3ccc(cc3)C(=O)NCCNC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C"}, {"compound_id": 3250719, "pref_name": "2-CHLORO-6-NITROANILINE", "inchikey": "VOTXWUCYIOPNNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2", "smiles": "Nc1c(cccc1Cl)[N+](=O)[O-]"}, {"compound_id": 3434768, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL PROPIONATE", "inchikey": "QAJISZMUALWPBP-DOTOQJQBSA-N", "inchi": "InChI=1S/C17H20O5/c1-3-13(18)21-10-11-5-4-7-17(2)14(11)16(19)22-15(17)12-6-8-20-9-12/h6,8-9,15H,3-5,7,10H2,1-2H3/t15-,17+/m0/s1", "smiles": "CCC(=O)OCC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CCC1"}, {"compound_id": 3433448, "pref_name": "(Z)-3-BENZYL-5-(PERFLUOROBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "NNXNZONKZYMLJC-FLIBITNWSA-N", "inchi": "InChI=1S/C18H9F5O2/c19-13-12(14(20)16(22)17(23)15(13)21)8-11-7-10(18(24)25-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2/b11-8-", "smiles": "Fc1c(F)c(F)c(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)c(F)c1F"}, {"compound_id": 3255357, "pref_name": "23-HYDROXY-3,6,9,12,15,18,21-HEPTAOXATRICOSYL DECANOATE", "inchikey": "XZHFRXPZYPLDJW-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3212192, "pref_name": "2-PYRIDINAMINE, 4-METHYL-N-(PHENYLMETHYL)-", "inchikey": "QHDJYTUZWBABGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2/c1-11-7-8-14-13(9-11)15-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,14,15)", "smiles": "Cc1cc(NCc2ccccc2)ncc1"}, {"compound_id": 3201916, "pref_name": "ANTIMONY, TRIS(N,N-DIPENTYLCARBAMODITHIOATO-.KAPPA.S,.KAPPA.S')-, (OC-6-11)-", "inchikey": "ACNHBJQDDXQFAT-UHFFFAOYSA-K", "inchi": "InChI=1S/3C11H23NS2.Sb/c3*1-3-5-7-9-12(11(13)14)10-8-6-4-2;/h3*3-10H2,1-2H3,(H,13,14);/q;;;+3/p-3", "smiles": "CCCCCN(CCCCC)C(=S)S[Sb](SC(=S)N(CCCCC)CCCCC)SC(=S)N(CCCCC)CCCCC"}, {"compound_id": 3215710, "pref_name": "16BETA-HYDROXY-ESTRONE", "inchikey": "WPOCIZJTELRQMF-CCIOVHFFSA-N", "inchi": "InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14?,15+,16+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(cc4CCC3[C@@H]1C[C@@H](C2=O)O)O"}, {"compound_id": 3231945, "pref_name": "METHYL DIHYDROXYBENZOATE", "inchikey": "XGDPKUKRQHHZTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3", "smiles": "COC(=O)c1c(O)ccc(O)c1"}, {"compound_id": 3213445, "pref_name": "MOFEBUTAZONE", "inchikey": "REOJLIXKJWXUGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)", "smiles": "CCCCC1C(=O)NN(C1=O)c1ccccc1"}, {"compound_id": 3217740, "pref_name": "2-(2-NITRO-4-TRIFLUOROMETHYLBENZOYL)-1,3-CYCLOHEXANEDIONE", "inchikey": "OUBCNLGXQFSTLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2", "smiles": "[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F"}, {"compound_id": 3235730, "pref_name": "1,5-BIS[4-(2,3-EPOXYPROPYLOXY)PHENYL]PENTA-1,4-DIEN-3-ONE", "inchikey": "IRSZHSGBVKNAAI-UHFFFAOYSA-N", "inchi": "InChI=1/C23H22O5/c24-19(7-1-17-3-9-20(10-4-17)25-13-22-15-27-22)8-2-18-5-11-21(12-6-18)26-14-23-16-28-23/h1-12,22-23H,13-16H2", "smiles": "O=C(C=CC1=CC=C(OCC2OC2)C=C1)C=CC3=CC=C(OCC4OC4)C=C3"}, {"compound_id": 3210244, "pref_name": "1-DECYL-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID", "inchikey": "GABHSCSSTHISHK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H27NO3/c1-2-3-4-5-6-7-8-9-10-16-12-13(15(18)19)11-14(16)17/h13H,2-12H2,1H3,(H,18,19)", "smiles": "O=C1N(CCCCCCCCCC)CC(C(=O)O)C1"}, {"compound_id": 3454567, "pref_name": "1-METHYL-3-CARBAMOYLPYRIDINIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "OHNBUZJPILEHDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O3.C7H8N2O/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-9-4-2-3-6(5-9)7(8)10/h1-3H,4H2,(H,11,12);2-5H,1H3,(H-,8,10)", "smiles": "C[n+]1cccc(c1)C(=O)N.[O-]C(=O)COc2ccc(Cl)cc2Cl"}, {"compound_id": 3441244, "pref_name": "1-T-BUTYL-3-(ALPHA-HYDROXY-4-NITROBENZYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "FUWMPGOAHFYMJM-SEYXRHQNSA-N", "inchi": "InChI=1S/C15H16N2O5/c1-15(2,3)16-8-11(18)12(14(16)20)13(19)9-4-6-10(7-5-9)17(21)22/h4-7,19H,8H2,1-3H3/b13-12-", "smiles": "CC(C)(C)N1CC(=O)\\C(=C(\\O)/c2ccc(cc2)[N+](=O)[O-])\\C1=O"}, {"compound_id": 3428322, "pref_name": "2-(THIOPHEN-2-YLMETHYL)NAPHTHALEN-1-OL ", "inchikey": "HPJGETYZSVQVEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12OS/c16-15-12(10-13-5-3-9-17-13)8-7-11-4-1-2-6-14(11)15/h1-9,16H,10H2", "smiles": "Oc1c(Cc2cccs2)ccc3ccccc13"}, {"compound_id": 3431671, "pref_name": "4-HYDROXY-CINNAMANILIDE", "inchikey": "YAGRPHZXEPGAOZ-DHZHZOJOSA-N", "inchi": "InChI=1S/C15H13NO2/c17-14-9-6-12(7-10-14)8-11-15(18)16-13-4-2-1-3-5-13/h1-11,17H,(H,16,18)/b11-8+", "smiles": "Oc1ccc(\\C=C\\C(=O)Nc2ccccc2)cc1"}, {"compound_id": 3431327, "pref_name": "2-(4-(4-BROMOPHENYL)-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YL)-5-METHOXYPHENOL ", "inchikey": "GEOWWQMPJGSRCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11BrF3NO3/c1-24-11-6-7-12(13(23)8-11)15-14(9-2-4-10(18)5-3-9)16(22-25-15)17(19,20)21/h2-8,23H,1H3", "smiles": "COc1ccc(c(O)c1)c2onc(c2c3ccc(Br)cc3)C(F)(F)F"}, {"compound_id": 3445122, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 3,5-DIFLUOROBENZOATE", "inchikey": "QDGWWRWWVWWIBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F2NO4/c18-11-7-10(8-12(19)9-11)17(23)24-6-5-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-4,7-9H,5-6H2", "smiles": "Fc1cc(F)cc(c1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3227507, "pref_name": "DIVABUTEROL", "inchikey": "VJJOKWOJJZKXNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35NO5/c1-20(2,3)18(25)27-15-10-14(17(24)13-23-22(7,8)9)11-16(12-15)28-19(26)21(4,5)6/h10-12,17,23-24H,13H2,1-9H3", "smiles": "CC(C)(C)NCC(O)c1cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c1"}, {"compound_id": 3450446, "pref_name": "N'-(4-NITROBENZYLIDENE)-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "SSYVWYWVNMFZBJ-FBHDLOMBSA-N", "inchi": "InChI=1S/C19H13N5O3/c25-19(23-21-10-12-5-7-13(8-6-12)24(26)27)17-9-15-14-3-1-2-4-16(14)22-18(15)11-20-17/h1-11,22H,(H,23,25)/b21-10-", "smiles": "[O-][N+](=O)c1ccc(\\C=N/NC(=O)c2cc3c(cn2)[nH]c4ccccc34)cc1"}, {"compound_id": 3243707, "pref_name": "FENFLUTHRIN", "inchikey": "YATDSXRLIUJOQN-SVRRBLITSA-N", "inchi": "InChI=1S/C15H11Cl2F5O2/c1-15(2)6(3-7(16)17)8(15)14(23)24-4-5-9(18)11(20)13(22)12(21)10(5)19/h3,6,8H,4H2,1-2H3/t6-,8+/m0/s1", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1c(F)c(F)c(F)c(F)c1F"}, {"compound_id": 3199799, "pref_name": "C8 AMPHOACETATES", "inchikey": "NYEBOTBTNKEVLT-UHFFFAOYSA-O", "inchi": "InChI=1S/C15H28N2O3/c1-2-3-4-5-6-7-8-14-16-9-10-17(14,11-12-18)13-15(19)20/h18H,2-13H2,1H3/p+1", "smiles": "OCC[N+]1(CC(O)=O)CCN=C1CCCCCCCC"}, {"compound_id": 3457861, "pref_name": "(S,E)-N-(3-(2-AMINOPROPANAMIDO)-4-HYDROXYPHENYL)-3-(FURAN-2-YL)ACRYLAMIDE HYDROCHLORIDE", "inchikey": "BXNDKKBOCWEZCB-CQJYKCAUSA-N", "inchi": "InChI=1S/C16H17N3O4.ClH/c1-10(17)16(22)19-13-9-11(4-6-14(13)20)18-15(21)7-5-12-3-2-8-23-12;/h2-10,20H,17H2,1H3,(H,18,21)(H,19,22);1H/b7-5+;/t10-;/m0./s1", "smiles": "Cl.C[C@H](N)C(=O)Nc1cc(NC(=O)\\C=C\\c2occc2)ccc1O"}, {"compound_id": 3209019, "pref_name": "OCTADECANAMIDE, N-(HYDROXYMETHYL)-", "inchikey": "JHOKTNSTUVKGJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20-18-21/h21H,2-18H2,1H3,(H,20,22)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCO"}, {"compound_id": 3199192, "pref_name": "HEXAHYDRO-1,3,5-TRIS(1-OXOALLYL)-1,3,5-TRIAZINE", "inchikey": "FYBFGAFWCBMEDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-6H,1-3,7-9H2", "smiles": "C=CC(=O)N1CN(CN(C1)C(=O)C=C)C(=O)C=C"}, {"compound_id": 3223534, "pref_name": "[1-(3-ETHYLPHENYL)ETHYL](1-PHENYLETHYL)BENZENE", "inchikey": "LSJYPNHKZYLVOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-4-20-11-10-14-22(17-20)19(3)24-16-9-8-15-23(24)18(2)21-12-6-5-7-13-21/h5-19H,4H2,1-3H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2C(C=3C=CC=C(C3)CC)C)C"}, {"compound_id": 3242555, "pref_name": "PIPERIDINE-1-PROPANOL", "inchikey": "PLRXAFVBCHEMGD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NO/c10-8-4-7-9-5-2-1-3-6-9/h10H,1-8H2", "smiles": "OCCCN1CCCCC1"}, {"compound_id": 3254627, "pref_name": "1-METHOXY-9H-THIOXANTHEN-9-ONE", "inchikey": "GDVXCEXUGSELGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2S/c1-16-10-6-4-8-12-13(10)14(15)9-5-2-3-7-11(9)17-12/h2-8H,1H3", "smiles": "COc1c2c(=O)c3ccccc3sc2ccc1"}, {"compound_id": 3244241, "pref_name": "POLY(TRIMETHYLOLPROPANE ADIPATE)", "inchikey": "OKHXVHLULYUTCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4.C6H14O3/c7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9/h1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3", "smiles": "CCC(CO)(CO)CO.OC(=O)CCCCC(O)=O"}, {"compound_id": 3437891, "pref_name": "4-[((Z)-2,4-DIOXO-5-((THIOPHEN-2-YL)METHYLENE)THIAZOLIDIN-3YL)METHYL]BENZOIC ACID", "inchikey": "JUMVCNVNWASXCF-JYRVWZFOSA-N", "inchi": "InChI=1S/C16H11NO4S2/c18-14-13(8-12-2-1-7-22-12)23-16(21)17(14)9-10-3-5-11(6-4-10)15(19)20/h1-8H,9H2,(H,19,20)/b13-8-", "smiles": "OC(=O)c1ccc(CN2C(=O)S\\C(=C/c3cccs3)\\C2=O)cc1"}, {"compound_id": 3206591, "pref_name": "[3-[(ETHYLIMIDOCARBONYL)AMINO]PROPYL]TRIMETHYLAMMONIUM IODIDE", "inchikey": "JHMDMCSGQQLHNA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20N3/c1-5-10-9-11-7-6-8-12(2,3)4/h5-8H2,1-4H3/q+1", "smiles": "C(=NCC)=NCCC[N+](C)(C)C"}, {"compound_id": 3227636, "pref_name": "BIS(2,4-DICHLOROBENZYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "NQPUHJCCECUSEO-UHFFFAOYSA-M", "inchi": "InChI=1/C16H16Cl4N.ClH/c1-21(2,9-11-3-5-13(17)7-15(11)19)10-12-4-6-14(18)8-16(12)20;/h3-8H,9-10H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC1=CC=C(C(Cl)=C1)C[N+](C)(C)CC2=CC=C(Cl)C=C2Cl"}, {"compound_id": 3437316, "pref_name": "6,6-DICYCLOHEPTYL-3-METHOXY-3-PHENYL-3,6-DIHYDRO-2H-PYRAN", "inchikey": "BXFGDSIONPLDOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H38O2/c1-27-25(22-13-11-6-12-14-22)19-20-26(28-21-25,23-15-7-2-3-8-16-23)24-17-9-4-5-10-18-24/h6,11-14,19-20,23-24H,2-5,7-10,15-18,21H2,1H3", "smiles": "COC1(COC(C=C1)(C2CCCCCC2)C3CCCCCC3)c4ccccc4"}, {"compound_id": 3230994, "pref_name": "DISODIUM 5-[[4'-[[2,6-DIAMINO-3-METHYL-5-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "LQLLXIYULIMXDU-UHFFFAOYSA-L", "inchi": "InChI=1/C32H26N8O6S.2Na/c1-18-16-27(39-36-23-10-13-25(14-11-23)47(44,45)46)30(34)31(29(18)33)40-37-22-8-4-20(5-9-22)19-2-6-21(7-3-19)35-38-24-12-15-28(41)26(17-24)32(42)43;;/h2-17,41H,33-34H2,1H3,(H,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC=4C(N)=C(N=NC5=CC=C(C=C5)S(=O)(=O)[O-])C=C(C4N)C)C=C3)=CC=C1O"}, {"compound_id": 2126088, "pref_name": "BTZ-043", "inchikey": "GTUIRORNXIOHQR-VIFPVBQESA-N", "inchi": "InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1", "smiles": "C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1"}, {"compound_id": 3460189, "pref_name": "4-(4-METHYLPHENYL)-3-PHENYLISOTHIOCHROMENO[3,4-E][1,2]OXAZINE", "inchikey": "YXDBOUURVDNHOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17NOS/c1-16-11-13-17(14-12-16)21-22(18-7-3-2-4-8-18)25-26-23-20-10-6-5-9-19(20)15-27-24(21)23/h2-15H,1H3", "smiles": "Cc1ccc(cc1)C2=C3SC=C4C=CC=CC4=C3ON=C2c5ccccc5"}, {"compound_id": 3247190, "pref_name": "2-(4-BROMOPHENYL)-5-(PROP-1-EN-2-YL)-1,3,4-OXADIAZOLE", "inchikey": "YUUBWQRLLKKXNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,15H,7-9H2,1-2H3,(H,17,18)", "smiles": "CC(=C)C1=NN=C(O1)C1=CC=C(Br)C=C1"}, {"compound_id": 3251028, "pref_name": "1,1'-OXYBIS-2-PROPANOL", "inchikey": "AZUXKVXMJOIAOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3", "smiles": "CC(O)COCC(C)O"}, {"compound_id": 3212562, "pref_name": "FLUROTHYL", "inchikey": "KGPPDNUWZNWPSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2", "smiles": "FC(F)(F)COCC(F)(F)F"}, {"compound_id": 3226782, "pref_name": "TETRADECANAMIDE, N-(3-AMINOPROPYL)-", "inchikey": "OTCJNNORZZUDIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36N2O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(20)19-16-13-15-18/h2-16,18H2,1H3,(H,19,20)", "smiles": "CCCCCCCCCCCCCC(=O)NCCCN"}, {"compound_id": 3440528, "pref_name": "THIODICARB", "inchikey": "XDOTVMNBCQVZKG-NTLHZVPKSA-N", "inchi": "InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7-,12-8+", "smiles": "CS\\C(=N/OC(=O)N(C)SN(C)C(=O)O\\N=C(/C)\\SC)\\C"}, {"compound_id": 3440047, "pref_name": "7-(2-CHLOROBENZYLOXY)-4,5-DIHYDROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "MLQUQWHLPNDIMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN4O/c17-14-4-2-1-3-12(14)10-22-13-6-7-15-11(9-13)5-8-16-18-19-20-21(15)16/h1-4,6-7,9H,5,8,10H2", "smiles": "Clc1ccccc1COc2ccc3c(CCc4nnnn34)c2"}, {"compound_id": 3255824, "pref_name": "(E)-2',4,4'-TRIHYDROXY-3-METHOXYCHALCONE", "inchikey": "BWFSBUVPIAIXKJ-QHHAFSJGSA-N", "inchi": "InChI=1/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3", "smiles": "O=C(C=CC1=CC=C(O)C(OC)=C1)C2=CC=C(O)C=C2O"}, {"compound_id": 3432148, "pref_name": "SID49646317 ", "inchikey": "WFDFKHSTSZLDJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O4/c1-19-14-6-2-12(3-7-14)11-20-15-8-4-13-5-9-17(18)21-16(13)10-15/h2-10H,11H2,1H3", "smiles": "COc1ccc(COc2ccc3C=CC(=O)Oc3c2)cc1"}, {"compound_id": 3443900, "pref_name": "NICOTINIC ACID(2,5-DIMETHOXY-BENZYLIDENE)-HYDRAZIDE", "inchikey": "PMJZQOAUGMYWDG-LICLKQGHSA-N", "inchi": "InChI=1S/C15H15N3O3/c1-20-13-5-6-14(21-2)12(8-13)10-17-18-15(19)11-4-3-7-16-9-11/h3-10H,1-2H3,(H,18,19)/b17-10+", "smiles": "COc1ccc(OC)c(\\C=N\\NC(=O)c2cccnc2)c1"}, {"compound_id": 3213456, "pref_name": "CHLORODIETHYLPHOSPHINE", "inchikey": "INJBDKCHQWVDGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10ClP/c1-3-6(5)4-2/h3-4H2,1-2H3", "smiles": "CCP(Cl)CC"}, {"compound_id": 3248139, "pref_name": "INDOLINE, 6-NITRO-", "inchikey": "LTNYDSMDSLOMSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2", "smiles": "[O-][N+](=O)c1cc2c(CCN2)cc1"}, {"compound_id": 3242030, "pref_name": "1,2-DIFLUOROBENZENE", "inchikey": "GOYDNIKZWGIXJT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H", "smiles": "FC=1C=CC=CC1F"}, {"compound_id": 3244675, "pref_name": "DESOXYCODEINE C", "inchikey": "WGCZJYPFTQGLTI-SCGCMHLBSA-N", "inchi": "InChI=1S/C18H21NO2/c1-19-9-8-18-12-4-3-5-15(18)21-17-14(20-2)7-6-11(16(17)18)10-13(12)19/h3,5-7,12-13,15H,4,8-10H2,1-2H3/t12-,13+,15-,18+/m0/s1", "smiles": "COc1ccc2C[C@@H]3[C@@H]4CC=C[C@@H]5Oc1c2[C@]45CCN3C"}, {"compound_id": 3244167, "pref_name": "2-METHOXYETHYL 12-(ACETOXY)OCTADECANOATE", "inchikey": "QVEPPTMINGAUIA-UHFFFAOYSA-N", "inchi": "InChI=1/C23H44O5/c1-4-5-6-13-16-22(28-21(2)24)17-14-11-9-7-8-10-12-15-18-23(25)27-20-19-26-3/h22H,4-20H2,1-3H3", "smiles": "O=C(OC(CCCCCC)CCCCCCCCCCC(=O)OCCOC)C"}, {"compound_id": 3246080, "pref_name": "DISODIUM COCOAMPHODIPROPIONATE", "inchikey": "GBOHIRDEQUPPHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2O5/c11-3-5-12(4-1-9(13)14)6-8-17-7-2-10(15)16/h1-8,11H2,(H,13,14)(H,15,16)", "smiles": "[Na+].[Na+].NCCN(CCOCCC([O-])=O)CCC([O-])=O"}, {"compound_id": 3438016, "pref_name": "4-(2,4-DICHLOROPHENYL)-6-OXO-2-(4-(TRIFLUOROMETHOXY)BENZYLTHIO)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "HZFRPMRQPFCDEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H10Cl2F3N3O2S/c20-11-3-6-13(15(21)7-11)16-14(8-25)17(28)27-18(26-16)30-9-10-1-4-12(5-2-10)29-19(22,23)24/h1-7H,9H2,(H,26,27,28)", "smiles": "FC(F)(F)Oc1ccc(CSC2=NC(=C(C#N)C(=O)N2)c3ccc(Cl)cc3Cl)cc1"}, {"compound_id": 3211054, "pref_name": "BUTANOIC ACID, 4-(2,4-DICHLOROPHENOXY)-, METHYL ESTER", "inchikey": "NKXSNMCGZZWMMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12Cl2O3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3", "smiles": "COC(=O)CCCOc1ccc(cc1Cl)Cl"}, {"compound_id": 3440696, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-5-(5-(3-(TRIFLUOROMETHYL)PHENYL)THIOPHEN-2-YL)-1H-1,2,4-TRIAZOLE", "inchikey": "JLRUAVVQYUCNHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12ClF4N3S/c1-28-19(26-18(27-28)17-13(21)6-3-7-14(17)22)16-9-8-15(29-16)11-4-2-5-12(10-11)20(23,24)25/h2-10H,1H3", "smiles": "Cn1nc(nc1c2ccc(s2)c3cccc(c3)C(F)(F)F)c4c(F)cccc4Cl"}, {"compound_id": 3239610, "pref_name": "3-METHYL-4-[4-(1-METHYLETHYL)CYCLOHEXYL]BUTAN-2-ONE", "inchikey": "AOQWZIUVPJRSBX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O/c1-10(2)14-7-5-13(6-8-14)9-11(3)12(4)15/h10-11,13-14H,5-9H2,1-4H3", "smiles": "O=C(C)C(C)CC1CCC(CC1)C(C)C"}, {"compound_id": 3255240, "pref_name": "DISODIUM 4-OCTYL 2-SULPHONATOSUCCINATE", "inchikey": "HNINHOHKYCRTTM-UHFFFAOYSA-L", "inchi": "InChI=1/C12H22O7S.2Na/c1-2-3-4-5-6-7-8-19-11(13)9-10(12(14)15)20(16,17)18;;/h10H,2-9H2,1H3,(H,14,15)(H,16,17,18);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(OCCCCCCCC)CC(C(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3196174, "pref_name": "3-[(6-AMINO-2,2,4-TRIMETHYLHEXYL)AMINO]PROPANENITRILE", "inchikey": "DKEVJDIVXRXIAG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25N3/c1-11(5-7-14)9-12(2,3)10-15-8-4-6-13/h11,15H,4-5,7-10,14H2,1-3H3", "smiles": "N#CCCNCC(C)(C)CC(C)CCN"}, {"compound_id": 3458118, "pref_name": "4-[3-(4-CHLORO-BENZOYL)-2,4-DIOXO-THIAZOLIDIN-5-YLIDENEMETHYL]-N-(4-PHENYL-THIAZOL-2-YL)-BENZENESULFONAMIDE", "inchikey": "XXSIDZXIZASLPD-HMAPJEAMSA-N", "inchi": "InChI=1S/C26H16ClN3O5S3/c27-19-10-8-18(9-11-19)23(31)30-24(32)22(37-26(30)33)14-16-6-12-20(13-7-16)38(34,35)29-25-28-21(15-36-25)17-4-2-1-3-5-17/h1-15H,(H,28,29)/b22-14-", "smiles": "Clc1ccc(cc1)C(=O)N2C(=O)S\\C(=C/c3ccc(cc3)S(=O)(=O)Nc4nc(cs4)c5ccccc5)\\C2=O"}, {"compound_id": 3230891, "pref_name": "TETRADECYL ACRYLATE", "inchikey": "XZHNPVKXBNDGJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-17(18)4-2/h4H,2-3,5-16H2,1H3", "smiles": "CCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3244914, "pref_name": "3-(P-FLUOROPHENYL)-3-(P-TOLYL)PROPIONIC ACID", "inchikey": "SPOHRFJDXRPXLF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15FO2/c1-11-2-4-12(5-3-11)15(10-16(18)19)13-6-8-14(17)9-7-13/h2-9,15H,10H2,1H3,(H,18,19)", "smiles": "O=C(O)CC(C1=CC=C(F)C=C1)C2=CC=C(C=C2)C"}, {"compound_id": 3256119, "pref_name": "ETHYL 2,7-DIMETHYLIMIDAZO[1,2-A]PYRIDINE-3-CARBOXYLATE", "inchikey": "CQNUHMHESISBRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-4-16-12(15)11-9(3)13-10-7-8(2)5-6-14(10)11/h5-7H,4H2,1-3H3", "smiles": "CCOC(=O)C1=C(N=C2N1C=CC(=C2)C)C"}, {"compound_id": 3248333, "pref_name": "3',5'-DIMETHOXYCINNAMIC ACID", "inchikey": "VLSRUFWCGBMYDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)", "smiles": "O=C(O)C=CC=1C=C(OC)C=C(OC)C1"}, {"compound_id": 3219468, "pref_name": "SCHEMBL4023988", "inchikey": "URYBOPNIACOOED-VWPQPMDRSA-N", "inchi": "InChI=1S/C22H27ClN6O4/c1-22(21(31-3)32-4)20(30)19(16-11-14(24)7-10-17(16)33-22)29(12-18-25-27-28(2)26-18)15-8-5-13(23)6-9-15/h5-11,19-21,30H,12,24H2,1-4H3/t19-,20+,22-/m0/s1", "smiles": "C[C@]1([C@@H]([C@H](c2cc(ccc2O1)N)N(Cc1nnn(C)n1)c1ccc(cc1)Cl)O)C(OC)OC"}, {"compound_id": 3429768, "pref_name": "AMITROLE", "inchikey": "KLSJWNVTNUYHDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)", "smiles": "Nc1nc[nH]n1"}, {"compound_id": 3240399, "pref_name": "2-(2(OR 4)-ISONONYLPHENOXY)ETHYL DIHYDROGEN PHOSPHATE", "inchikey": "SVVDLSHAPBYPFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29O5P/c1-15(2)7-5-3-4-6-8-16-9-11-17(12-10-16)21-13-14-22-23(18,19)20/h9-12,15H,3-8,13-14H2,1-2H3,(H2,18,19,20)", "smiles": "CC(C)CCCCCCC1=CC=C(OCCOP(O)(O)=O)C=C1"}, {"compound_id": 2324006, "pref_name": "BUTABARBITAL", "inchikey": "ZRIHAIZYIMGOAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)", "smiles": "CCC(C)C1(CC)C(=O)NC(=O)NC1=O"}, {"compound_id": 3433223, "pref_name": "O,O-DIMETHYL ALPHA-(2-CHLORO-4-FLUOROPHENOXYACETOXY)-2-HYDROXYBENZYLPHOSPHONATE", "inchikey": "DBNWTHKMWOXMEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFO7P/c1-23-27(22,24-2)17(12-5-3-4-6-14(12)20)26-16(21)10-25-15-8-7-11(19)9-13(15)18/h3-9,17,20H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)cc1Cl)c2ccccc2O"}, {"compound_id": 3222578, "pref_name": "(+/-)-TRANS-3,5-CYCLOHEXADIENE-1,2-DIOL", "inchikey": "YDRSQRPHLBEPTP-PHDIDXHHSA-N", "inchi": "InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1", "smiles": "O[C@@H]1C=CC=C[C@H]1O"}, {"compound_id": 3210035, "pref_name": "CITRAL OXIME", "inchikey": "LXFKDMGMYAHNAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO/c1-9(2)5-4-6-10(3)7-8-11-12/h5,7-8,12H,4,6H2,1-3H3/b10-7-,11-8+", "smiles": "CC(=CCC/C(=CC=NO)/C)C"}, {"compound_id": 3250680, "pref_name": "(1R-(1ALPHA,2BETA,5ALPHA))-6,6-DIMETHYLBICYCLO(3.1.1)HEPTAN-2-ACETIC ACID", "inchikey": "GEVYGCFPYCDBEW-HRDYMLBCSA-N", "inchi": "InChI=1S/C11H18O2/c1-11(2)8-4-3-7(5-10(12)13)9(11)6-8/h7-9H,3-6H2,1-2H3,(H,12,13)/t7-,8-,9-/m1/s1", "smiles": "CC1(C)[C@@H]2C[C@@H]1[C@@H](CC(=O)O)CC2"}, {"compound_id": 3445896, "pref_name": "2',4'-DIHYDROXY-4-DIMETHYLAMINO CHALCONE ", "inchikey": "NEWRHJWDQQDMSN-BJMVGYQFSA-N", "inchi": "InChI=1S/C17H17NO3/c1-18(2)13-6-3-12(4-7-13)5-10-16(20)15-9-8-14(19)11-17(15)21/h3-11,19,21H,1-2H3/b10-5+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2ccc(O)cc2O)cc1"}, {"compound_id": 3215297, "pref_name": "SCUTELLAREIN 7-O-GLUCURONIDE", "inchikey": "DJSISFGPUUYILV-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "c1cc(ccc1c1cc(=O)c2c(cc(c(c2O)O)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)o1)O"}, {"compound_id": 3257848, "pref_name": "SAR102779", "inchikey": "GZSOMSMPMRBKAO-HKBQPEDESA-N", "inchi": "InChI=1S/C31H32Cl2FN3O3/c1-22(38)35-30(23-6-5-7-25(34)18-23)12-15-36(16-13-30)17-14-31(24-10-11-27(32)28(33)19-24)21-37(29(39)20-40-31)26-8-3-2-4-9-26/h2-11,18-19H,12-17,20-21H2,1H3,(H,35,38)/t31-/m0/s1", "smiles": "CC(=O)NC1(CCN(CC1)CCC2(CN(C(=O)CO2)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC(=CC=C5)F"}, {"compound_id": 3460026, "pref_name": "(2Z,4Z)-N-(2-FLUOROPHENYL)-8-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "BGUQHXWMDOMCCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13FN4S/c1-11-6-7-15-12(8-11)9-13-10-20-23-18(24-17(13)21-15)22-16-5-3-2-4-14(16)19/h2-10H,1H3,(H,22,23)", "smiles": "Cc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4ccccc4F"}, {"compound_id": 3243608, "pref_name": "N-(3-ACETYL-2-HYDROXYPHENYL)-4-(4-PHENYLBUTOXY)BENZAMIDE", "inchikey": "NTUBQTVFDLDHRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25NO4/c1-18(27)22-11-7-12-23(24(22)28)26-25(29)20-13-15-21(16-14-20)30-17-6-5-10-19-8-3-2-4-9-19/h2-4,7-9,11-16,28H,5-6,10,17H2,1H3,(H,26,29)", "smiles": "CC(=O)c1cccc(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)c1O"}, {"compound_id": 2128519, "pref_name": "TRAMADOL", "inchikey": "TVYLLZQTGLZFBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3", "smiles": "COc1cccc(C2(O)CCCCC2CN(C)C)c1"}, {"compound_id": 3442840, "pref_name": "(E)-N'-(4-HYDROXYBENZYLIDENE)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "UJJWAICJIKVKEO-CIAFOILYSA-N", "inchi": "InChI=1S/C20H16N6O2S/c27-16-10-8-14(9-11-16)12-21-22-19(28)13-29-20-23-24-25-26(20)18-7-3-5-15-4-1-2-6-17(15)18/h1-12,27H,13H2,(H,22,28)/b21-12+", "smiles": "Oc1ccc(\\C=N\\NC(=O)CSc2nnnn2c3cccc4ccccc34)cc1"}, {"compound_id": 3440245, "pref_name": "2-(DICHLOROMETHYL)-2-METHYL-1,3-DIOXEPANE", "inchikey": "HQRDKUWSRDINDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12Cl2O2/c1-7(6(8)9)10-4-2-3-5-11-7/h6H,2-5H2,1H3", "smiles": "CC1(OCCCCO1)C(Cl)Cl"}, {"compound_id": 3210516, "pref_name": "3-(6-OXO-1H-PYRIDIN-3-YL)-3-[2-OXO-3-[3-(5,6,7,8-TETRAHYDRO-1,8-NAPHTHYRIDIN-2-YL)PROPYL]IMIDAZOLIDIN-1-YL]PROPANOIC ACID", "inchikey": "RCBFABQFMUPLIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N5O4/c28-19-8-6-16(14-24-19)18(13-20(29)30)27-12-11-26(22(27)31)10-2-4-17-7-5-15-3-1-9-23-21(15)25-17/h5-8,14,18H,1-4,9-13H2,(H,23,25)(H,24,28)(H,29,30)", "smiles": "C1Cc2ccc(CCCN3CCN(C(CC(=O)O)c4ccc(nc4)O)C3=O)nc2NC1"}, {"compound_id": 3437226, "pref_name": "(2R,4S)-2-AMMONIO-4-(3-(FURAN-2-YL)PHENYL)PENTANEDIOATE", "inchikey": "IYQJIZDZBHIKEN-NWDGAFQWSA-N", "inchi": "InChI=1S/C15H15NO5/c16-12(15(19)20)8-11(14(17)18)9-3-1-4-10(7-9)13-5-2-6-21-13/h1-7,11-12H,8,16H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1", "smiles": "N[C@H](C[C@H](C(=O)O)c1cccc(c1)c2occc2)C(=O)O"}, {"compound_id": 3230753, "pref_name": "IMANIXIL", "inchikey": "FUSNOPLQVRUIIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17F3N6O2/c1-16(2)8-26(15(28)25-16)14-22-7-11(12(21)24-14)13(27)23-10-5-3-4-9(6-10)17(18,19)20/h3-7H,8H2,1-2H3,(H,23,27)(H,25,28)(H2,21,22,24)", "smiles": "CC1(C)CN(C(=O)N1)c2ncc(c(N)n2)C(=O)Nc3cccc(c3)C(F)(F)F"}, {"compound_id": 2131850, "pref_name": "APC-100", "inchikey": "SEBPXHSZHLFWRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3", "smiles": "Cc1c(C)c2c(c(C)c1O)CCC(C)(C)O2"}, {"compound_id": 3436633, "pref_name": "1-{5-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL}ETHANONE", "inchikey": "QREURWVACOCIGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16Cl2N2O2/c1-13(26)25-19(12-18(24-25)14-5-3-2-4-6-14)21-10-9-20(27-21)15-7-8-16(22)17(23)11-15/h2-11,19H,12H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2oc(cc2)c3ccc(Cl)c(Cl)c3)c4ccccc4"}, {"compound_id": 3221278, "pref_name": "ALPHA-HYDROXYTRIAZOLAM", "inchikey": "BHUYWUDMVCLHND-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N4O/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15/h1-7,24H,8-9H2", "smiles": "c1ccc(c(c1)C2=NCc3nnc(n3-c4c2cc(cc4)Cl)CO)Cl"}, {"compound_id": 3206681, "pref_name": "2-TERT-BUTYL-1,4-PHENYLENE DIACETATE", "inchikey": "SJRALGDWZXRRKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O4/c1-9(15)17-11-6-7-13(18-10(2)16)12(8-11)14(3,4)5/h6-8H,1-5H3", "smiles": "CC(=O)Oc1cc(c(OC(=O)C)cc1)C(C)(C)C"}, {"compound_id": 3430819, "pref_name": "USAMBARENSINE", "inchikey": "VUMZOPMHFVDIMF-NLLHOBBWSA-N", "inchi": "InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1", "smiles": "C\\C=C/1\\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc5nccc6c7ccccc7[nH]c56"}, {"compound_id": 3199250, "pref_name": "TRIS(4-ETHYLPHENYL) PHOSPHATE", "inchikey": "BMPBPTNLNBRGOT-UHFFFAOYSA-N", "inchi": "InChI=1/C24H27O4P/c1-4-19-7-13-22(14-8-19)26-29(25,27-23-15-9-20(5-2)10-16-23)28-24-17-11-21(6-3)12-18-24/h7-18H,4-6H2,1-3H3", "smiles": "O=P(OC1=CC=C(C=C1)CC)(OC2=CC=C(C=C2)CC)OC3=CC=C(C=C3)CC"}, {"compound_id": 3453201, "pref_name": "3-{[4-(3-CHLOROPHENYL)PIPERAZIN-1-YL]METHYL}-5-(PYRIDIN-4-YL)-1,3,4-OXADIAZOLE-2(3H)THIONE", "inchikey": "QCVXQKBEFMLCNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN5OS/c19-15-2-1-3-16(12-15)23-10-8-22(9-11-23)13-24-18(26)25-17(21-24)14-4-6-20-7-5-14/h1-7,12H,8-11,13H2", "smiles": "Clc1cccc(c1)N2CCN(CN3N=C(OC3=S)c4ccncc4)CC2"}, {"compound_id": 3219602, "pref_name": "SERFIBRATE", "inchikey": "RSZSAYPYLMOOFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClNO5S/c1-10(19)18-12(8-14(20)21)9-24-15(22)16(2,3)23-13-6-4-11(17)5-7-13/h4-7,12H,8-9H2,1-3H3,(H,18,19)(H,20,21)", "smiles": "CC(=O)NC(CSC(=O)C(C)(C)Oc1ccc(Cl)cc1)CC(O)=O"}, {"compound_id": 3227451, "pref_name": "(DIHYDROXYPHENYL)PHENYLMERCURY", "inchikey": "DNZXWDUPPLHSQL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5O2.C6H5.Hg/c7-5-2-1-3-6(8)4-5;1-2-4-6-5-3-1;/h1-2,4,7-8H;1-5H;/rC12H10HgO2/c14-10-6-7-11(12(15)8-10)13-9-4-2-1-3-5-9/h1-8,14-15H", "smiles": "OC=2\\C=C(\\O)/C=C\\C=2[Hg]c1ccccc1"}, {"compound_id": 2318723, "pref_name": "PHENOXYPROPAZINE", "inchikey": "QNEXFJFTGQBXBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3", "smiles": "CC(COc1ccccc1)NN"}, {"compound_id": 3213111, "pref_name": "(E)-2,2-DIMETHYLHEPT-3-ENE", "inchikey": "BQOCYCICSYUPRF-BQYQJAHWSA-N", "inchi": "InChI=1/C9H18/c1-5-6-7-8-9(2,3)4/h7-8H,5-6H2,1-4H3", "smiles": "C(=CC(C)(C)C)CCC"}, {"compound_id": 3216249, "pref_name": "4-HYDROXY-3-[[2-METHOXY-5-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "RHFVYRXTYMIXOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N2O14S4/c1-34-16-5-3-12(36(23,24)7-6-35-39(31,32)33)10-15(16)20-21-18-17(38(28,29)30)9-11-8-13(37(25,26)27)2-4-14(11)19(18)22/h2-5,8-10,22H,6-7H2,1H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)", "smiles": "O=S(=O)(O)OCCS(=O)(=O)C1=CC=C(OC)C(N=NC2=C(O)C3=CC=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)=C1"}, {"compound_id": 3215340, "pref_name": "3-AMINO-9-ETHYLCARBAZOLE", "inchikey": "OXEUETBFKVCRNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3", "smiles": "CCn1c2c(cccc2)c2c1ccc(N)c2"}, {"compound_id": 3223966, "pref_name": "3-CHLORO-2-HYDROXYPROPIONONITRILE", "inchikey": "RDXMEUDCEWSFDP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4ClNO/c4-1-3(6)2-5/h3,6H,1H2", "smiles": "N#CC(O)CCl"}, {"compound_id": 3246309, "pref_name": "1-(A,A,A-TRIFLUORO-M-TOLYL)ACETONE", "inchikey": "JPHQCDCEBDRIOL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6H,5H2,1H3", "smiles": "O=C(C)CC1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 3219516, "pref_name": "LITHIUM BENZOATE", "inchikey": "LDJNSLOKTFFLSL-UHFFFAOYSA-M", "inchi": "InChI=1/C7H6O2.Li/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1", "smiles": "[Li+].[O-]C(=O)c1ccccc1"}, {"compound_id": 3459524, "pref_name": "4-[(PYRIDINE-3-METHYLIMINO)METHYL PHENOL", "inchikey": "RPJDUMWATYTIOM-OVCLIPMQSA-N", "inchi": "InChI=1S/C13H12N2O/c16-13-5-3-11(4-6-13)8-15-10-12-2-1-7-14-9-12/h1-9,16H,10H2/b15-8+", "smiles": "Oc1ccc(\\C=N\\Cc2cccnc2)cc1"}, {"compound_id": 3454130, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-(METHYLTHIOMETHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "IAFQPCZAXZFQOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O5S3/c1-21-9-6-10(22-2)15-12(14-9)16-13(18)17-25(19,20)11-8(7-23-3)4-5-24-11/h4-6H,7H2,1-3H3,(H2,14,15,16,17,18)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2CSC)n1"}, {"compound_id": 3217798, "pref_name": "3-(ETHYLAMINO)PROPANE-1,2-DIOL", "inchikey": "DHWUBIRULANTFI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13NO2/c1-2-6-3-5(8)4-7/h5-8H,2-4H2,1H3", "smiles": "OCC(O)CNCC"}, {"compound_id": 3444717, "pref_name": "9-(2-CYANOPHENYL)-3,6-DIMETHYL-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "MQWBHJYQPYBJMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O2/c1-12-7-16-21(18(25)9-12)20(15-6-4-3-5-14(15)11-23)22-17(24-16)8-13(2)10-19(22)26/h3-6,12-13,20,24H,7-10H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4ccccc4C#N)C(=O)CC(C)C3"}, {"compound_id": 3226863, "pref_name": "3-CHLORO-2-HYDROXY-2-METHYLPROPANOIC ACID", "inchikey": "NFSVYGUHJOOEJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO3/c1-4(8,2-5)3(6)7/h8H,2H2,1H3,(H,6,7)", "smiles": "CC(O)(CCl)C(O)=O"}, {"compound_id": 3435136, "pref_name": "(S)-1-((10-BROMO-3,6,7-TRIMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "JVUKMCDJCALZCH-IBGZPJMESA-N", "inchi": "InChI=1S/C23H25BrN2O4/c1-28-13-6-7-14-15(9-13)16-10-20(29-2)21(30-3)11-17(16)18(22(14)24)12-26-8-4-5-19(26)23(25)27/h6-7,9-11,19H,4-5,8,12H2,1-3H3,(H2,25,27)/t19-/m0/s1", "smiles": "COc1ccc2c(Br)c(CN3CCC[C@H]3C(=O)N)c4cc(OC)c(OC)cc4c2c1"}, {"compound_id": 3455631, "pref_name": "2-(4-CHLOROPHENYL)-5-(2,6-DICHLOROPHENYL)-1,2,4-OXADIAZOL-3(2H)-ONE", "inchikey": "ONFBSTKHXMXTBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl3N2O2/c15-8-4-6-9(7-5-8)19-14(20)18-13(21-19)12-10(16)2-1-3-11(12)17/h1-7H", "smiles": "Clc1ccc(cc1)N2OC(=NC2=O)c3c(Cl)cccc3Cl"}, {"compound_id": 3439195, "pref_name": "N-(4-((3-BUTYL-5-(2-(HYDROXYMETHYL)BENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "BSCUCGHZILMSBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N8O2S/c1-2-3-12-26-31-34-29(40-19-22-9-5-4-8-21(22)18-38)37(26)17-20-13-15-23(16-14-20)30-28(39)25-11-7-6-10-24(25)27-32-35-36-33-27/h4-11,13-16,38H,2-3,12,17-19H2,1H3,(H,30,39)(H,32,33,35,36)", "smiles": "CCCCc1nnc(SCc2ccccc2CO)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 2321529, "pref_name": "LS-104", "inchikey": "DTCCYSMPUUYHOF-LHQXNBGVSA-N", "inchi": "InChI=1S/C19H16N2O3/c20-12-16(19(24)21-13-15-5-2-1-3-6-15)8-4-7-14-9-10-17(22)18(23)11-14/h1-11,22-23H,13H2,(H,21,24)/b7-4+,16-8+", "smiles": "N#C/C(=C\\C=C\\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1"}, {"compound_id": 3434802, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL NICOTINATE", "inchikey": "KWUXXZVUVBCBOA-OXFYSEKESA-N", "inchi": "InChI=1S/C20H19NO5/c1-12-15(25-18(22)13-4-3-8-21-10-13)5-7-20(2)16(12)19(23)26-17(20)14-6-9-24-11-14/h3-4,6,8-11,15,17H,5,7H2,1-2H3/t15-,17+,20-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)c4cccnc4"}, {"compound_id": 3257138, "pref_name": "PROPALLYLONAL", "inchikey": "KTGWBBOJAGDSHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16)", "smiles": "CC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O"}, {"compound_id": 3200675, "pref_name": "2-NAPHTHALENESULFONIC ACID, 6-AMINO-5-[2-[5-CHLORO-2-(2-CHLOROPHENOXY)PHENYL]DIAZENYL]-4-HYDROXY-, SODIUM SALT (1:1)", "inchikey": "XVRGRKHZIGKTEW-SRTPWMEPSA-M", "inchi": "InChI=1S/C22H15Cl2N3O5S/c23-13-6-8-20(32-19-4-2-1-3-15(19)24)17(10-13)26-27-22-16(25)7-5-12-9-14(33(29,30)31)11-18(28)21(12)22/h1-11,25-27H,(H,29,30,31)/b25-16+", "smiles": "[H]/N=C/1C=CC2=CC(=CC(=O)C2=C1NNc3cc(ccc3Oc4ccccc4Cl)Cl)S(=O)(=O)[O-].[Na+]"}, {"compound_id": 3431184, "pref_name": "3,3'-O-DIMETHYLQUERCETIN", "inchikey": "FMEHGPQTMOPUGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3", "smiles": "COC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(OC)c3"}, {"compound_id": 3201931, "pref_name": "N-(4-ETHOXYPHENYL)-1H-BENZIMIDAZOLE-2-CARBOXAMIDE", "inchikey": "LUOOPIHVXHZLOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O2/c1-2-21-12-9-7-11(8-10-12)17-16(20)15-18-13-5-3-4-6-14(13)19-15/h3-10H,2H2,1H3,(H,17,20)(H,18,19)", "smiles": "CCOC1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3N2"}, {"compound_id": 3229272, "pref_name": "BORON CARBIDE", "inchikey": "INAHAJYZKVIDIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/CB4/c2-1-3(2)5(1)4(1)2", "smiles": "B12B3B4B1C234"}, {"compound_id": 3220030, "pref_name": "2-CHLORO-N-{2-[(E)-(2-CYANO-4-NITROPHENYL)DIAZENYL]-5-(DIETHYLAMINO)PHENYL}ACETAMIDE", "inchikey": "CULIYQPRUGMRRT-WCWDXBQESA-N", "inchi": "InChI=1S/C19H19ClN6O3/c1-3-25(4-2)14-5-8-17(18(10-14)22-19(27)11-20)24-23-16-7-6-15(26(28)29)9-13(16)12-21/h5-10H,3-4,11H2,1-2H3,(H,22,27)", "smiles": "CCN(CC)c1cc(NC(=O)CCl)c(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N"}, {"compound_id": 3454096, "pref_name": "N,N-DIMETHYL-N'-TOSYLBUTYRIMIDAMIDE", "inchikey": "NINUDLZGIDNINV-YPKPFQOOSA-N", "inchi": "InChI=1S/C13H20N2O2S/c1-5-6-13(15(3)4)14-18(16,17)12-9-7-11(2)8-10-12/h7-10H,5-6H2,1-4H3/b14-13-", "smiles": "CCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(C)C"}, {"compound_id": 3226963, "pref_name": "(6R)-3,5,6-TRIHYDROXY-2-ISOVALERYL-4,6-BIS(3-METHYLBUT-2-ENYL)CYCLOHEXA-2,4-DIENONE", "inchikey": "VMSLCPKYRPDHLN-OAQYLSRUSA-N", "inchi": "InChI=1/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3", "smiles": "O=C(C1=C(O)C(=C(O)C(O)(C1=O)CC=C(C)C)CC=C(C)C)CC(C)C"}, {"compound_id": 3248862, "pref_name": "N,N-DIMETHYL-N-OCTADECYLOCTADECAN-1-AMINIUM", "inchikey": "OGQYPPBGSLZBEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H80N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1", "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3235622, "pref_name": "EXO-3,3-DIMETHYLBICYCLO[2.2.1]HEPTANE-2-CARBALDEHYDE", "inchikey": "VMKZLKWCFOWLCT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-10(2)8-4-3-7(5-8)9(10)6-11/h6-9H,3-5H2,1-2H3", "smiles": "O=CC1C2CCC(C2)C1(C)C"}, {"compound_id": 3240109, "pref_name": "RAMNODIGIN", "inchikey": "LDZRENBZALBYIS-VEASGLDLSA-N", "inchi": "InChI=1S/C29H44O6/c1-17-24(30)6-7-26(34-17)35-20-8-11-27(2)19(15-20)4-5-23-22(27)9-12-28(3)21(10-13-29(23,28)32)18-14-25(31)33-16-18/h14,17,19-24,26,30,32H,4-13,15-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,24+,26+,27-,28+,29?/m0/s1", "smiles": "C[C@@H]1O[C@@H](CC[C@H]1O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CCC45O)C6=CC(=O)OC6)C2"}, {"compound_id": 3193203, "pref_name": "2,3,4,6-TETRACHLOROANISOLE", "inchikey": "ITXDBGLYYSJNPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl4O/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3", "smiles": "COc1c(Cl)cc(Cl)c(Cl)c1Cl"}, {"compound_id": 3431194, "pref_name": "PINOLIDOXIN", "inchikey": "TXPRZPDVUZCNLB-PREDPWABSA-N", "inchi": "InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+/t13-,14+,15-,17-/m0/s1", "smiles": "CCC[C@H]1OC(=O)[C@H](CC\\C=C\\[C@H](O)[C@@H]1O)OC(=O)\\C=C\\C=C\\C"}, {"compound_id": 3455939, "pref_name": "(METHYL{[2-METHYL-6-(TRIFLUOROMETHYL)PYRIDIN-3-YL]METHYL}OXIDO-LAMBDA6-SULFANYLIDENE)CYANAMIDE", "inchikey": "HOFMJTDNEGMJLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10F3N3OS/c1-7-8(5-18(2,17)15-6-14)3-4-9(16-7)10(11,12)13/h3-4H,5H2,1-2H3", "smiles": "Cc1nc(ccc1CS(=O)(=NC#N)C)C(F)(F)F"}, {"compound_id": 3251423, "pref_name": "1-[2-(ACETOXY)ETHYL]-2-OXOPROPYL [(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]DITHIOCARBAMATE", "inchikey": "KGQSETSDUBYCAU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20N4O3S2/c1-8(19)12(4-5-21-10(3)20)23-14(22)17-7-11-6-16-9(2)18-13(11)15/h6,12H,4-5,7H2,1-3H3,(H,17,22)(H2,15,16,18)", "smiles": "O=C(OCCC(SC(=S)NCC1=CN=C(N=C1N)C)C(=O)C)C"}, {"compound_id": 3447534, "pref_name": "RAC-1-(2-(2,4-DICHLOROPHENYL)-3-(3-PHENYLPROPOXY)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "YTOUEXOZRHTILO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21Cl2N3O/c21-18-8-9-19(20(22)11-18)17(12-25-15-23-14-24-25)13-26-10-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,14-15,17H,4,7,10,12-13H2", "smiles": "Clc1ccc(C(COCCCc2ccccc2)Cn3cncn3)c(Cl)c1"}, {"compound_id": 3221862, "pref_name": "7-METHYL-1H-INDENE", "inchikey": "BSFFHHPGSJXWFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10/c1-8-4-2-5-9-6-3-7-10(8)9/h2-6H,7H2,1H3", "smiles": "Cc1c2CC=Cc2ccc1"}, {"compound_id": 3207887, "pref_name": "NAPELLINE", "inchikey": "AZAZKLKDEOMJBJ-SDQMMUEXSA-N", "inchi": "InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14+,15-,16-,17+,18-,19-,20+,21+,22-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H](C(C5)C(=C)[C@H]6O)O)O)C"}, {"compound_id": 2320337, "pref_name": "TELOTRISTAT", "inchikey": "NCLGDOBQAWBXRA-PGRDOPGGSA-N", "inchi": "InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22+/m0/s1", "smiles": "Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1"}, {"compound_id": 3449033, "pref_name": "1-ALLYL-3-((2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "NTPLAUOUNDKGHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4/c1-2-7-18-8-3-4-13(17(18)20)16(19)12-5-6-14-15(11-12)22-10-9-21-14/h2,5-6,11,13,16,19H,1,3-4,7-10H2", "smiles": "OC(C1CCCN(CC=C)C1=O)c2ccc3OCCOc3c2"}, {"compound_id": 3441124, "pref_name": "ALLIDOCHLOR", "inchikey": "WVECKRTXZJBQIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO/c1-3-5-10(6-4-2)8(11)7-9/h1-2H,5-7H2", "smiles": "ClCC(=O)N(CC#C)CC#C"}, {"compound_id": 3430860, "pref_name": "VERRUCULOGEN", "inchikey": "LRXYHMMJJCTUMY-KZXQSYCZSA-N", "inchi": "InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20-,23-,27+/m0/s1", "smiles": "COc1ccc2c3[C@H](O)[C@]4(O)N([C@H]5CC(C)(C)OO[C@@H](C=C(C)C)n(c35)c2c1)C(=O)[C@@H]6CCCN6C4=O"}, {"compound_id": 3449463, "pref_name": "4-[(4-CHLOROPHENYL)(1,2,4-TRIAZOL-1-YL)METHYL]-3-METHYLFUROXAN", "inchikey": "ARSYERIIOWTPME-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClN5O2/c1-8-11(16-20-18(8)19)12(17-7-14-6-15-17)9-2-4-10(13)5-3-9/h2-7,12H,1H3", "smiles": "Cc1c(no[n+]1[O-])C(c2ccc(Cl)cc2)n3cncn3"}, {"compound_id": 3253892, "pref_name": "PSEUDOHYPERICIN", "inchikey": "YXBUQQDFTYOHQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3", "smiles": "CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C4=C3C3=C2C1=C1C(CO)=CC(O)=C2C(=O)C5=C(O)C=C(O)C4=C5C3=C12"}, {"compound_id": 3452294, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-5,9A,11A-TRIMETHYL-7-OXO-2,3,3A,3B,4,5,7,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "JOBVBQZNOJHMNA-VPOPLMJOSA-N", "inchi": "InChI=1S/C24H36N2O2/c1-6-26(7-2)22(28)20-9-8-18-17-15-25(5)21-14-16(27)10-12-24(21,4)19(17)11-13-23(18,20)3/h10,12,14,17-20H,6-9,11,13,15H2,1-5H3/t17-,18-,19-,20+,23-,24+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3457654, "pref_name": "5-(3-CHLOROPHENYL)-N-ETHYL-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "XPKALEDOXMALCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN4S/c1-2-19-17(23)22-16(12-6-5-7-13(18)10-12)11-15(21-22)14-8-3-4-9-20-14/h3-10,16H,2,11H2,1H3,(H,19,23)", "smiles": "CCNC(=S)N1N=C(CC1c2cccc(Cl)c2)c3ccccn3"}, {"compound_id": 3451841, "pref_name": "2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)-N-(2-FLUOROBENZYL)ACETAMIDE", "inchikey": "DPNFHWAGOJGNJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN4O3S/c1-13-20-19(15-8-4-6-10-17(15)29(27,28)24(20)2)23-25(13)12-18(26)22-11-14-7-3-5-9-16(14)21/h3-10H,11-12H2,1-2H3,(H,22,26)", "smiles": "CN1c2c(C)n(CC(=O)NCc3ccccc3F)nc2c4ccccc4S1(=O)=O"}, {"compound_id": 3193265, "pref_name": "(9Z,12Z)-OCTADECA-9,12-DIEN-1-OL", "inchikey": "JXNPEDYJTDQORS-HZJYTTRNSA-N", "inchi": "InChI=1/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,19H,2-5,8,11-18H2,1H3", "smiles": "OCCCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3439764, "pref_name": "N-DIHYDRO-P-COUMAROYLSEROTONIN", "inchikey": "QDXGYTLWWZYIRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-2,4-7,11-12,21-23H,3,8-10H2,(H,20,24)", "smiles": "Oc1ccc(CCC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1"}, {"compound_id": 3242996, "pref_name": "DEHYDROFELODIPINE", "inchikey": "REQRUBNOOIAHMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8H,5H2,1-4H3", "smiles": "CCOC(=O)c1c(C)nc(C)c(c1c1cccc(c1Cl)Cl)C(=O)OC"}, {"compound_id": 3458935, "pref_name": "RAC-2-(E)-BENZYLIDENE-6-(N-METHYL-N-PHENYL)AMINOMETHYL-1-(4-METHOXY)PHENYLCYCLOHEXANONOL", "inchikey": "NYKSSJDPEPIBPK-HIXSDJFHSA-N", "inchi": "InChI=1S/C28H31NO2/c1-29(26-14-7-4-8-15-26)21-25-13-9-12-24(20-22-10-5-3-6-11-22)28(25,30)23-16-18-27(31-2)19-17-23/h3-8,10-11,14-20,25,30H,9,12-13,21H2,1-2H3/b24-20+", "smiles": "COc1ccc(cc1)C2(O)C(CN(C)c3ccccc3)CCC/C/2=C\\c4ccccc4"}, {"compound_id": 2126782, "pref_name": "FOTEMUSTINE", "inchikey": "YAKWPXVTIGTRJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)", "smiles": "CCOP(=O)(OCC)C(C)NC(=O)N(CCCl)N=O"}, {"compound_id": 3243357, "pref_name": "N-DESMETHYLPHENIRAMINE", "inchikey": "GDCVFNAQLOMGMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3", "smiles": "CNCCC(C1=CC=CC=C1)C2=CC=CC=N2"}, {"compound_id": 3434470, "pref_name": "(S,E)-METHYL-2-(1-(6-METHYL-2,4-DIOXO-2H-PYRAN-3(4H)-YLIDENE)ETHYLAMINO)-3-PHENYLPROPANOATE", "inchikey": "RWIZVBNZDOACOE-AOHITCTBSA-N", "inchi": "InChI=1S/C18H19NO5/c1-11-9-15(20)16(18(22)24-11)12(2)19-14(17(21)23-3)10-13-7-5-4-6-8-13/h4-9,14,19H,10H2,1-3H3/b16-12+/t14-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccccc1)N\\C(=C/2\\C(=O)OC(=CC2=O)C)\\C"}, {"compound_id": 3250900, "pref_name": "9-[2-(TRIMETHOXYSILYL)ETHYL]-9H-CARBAZOLE", "inchikey": "ILBVOOPZRLHLEP-UHFFFAOYSA-N", "inchi": "InChI=1/C17H21NO3Si/c1-19-22(20-2,21-3)13-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11H,12-13H2,1-3H3", "smiles": "O(C)[Si](OC)(OC)CCN1C=2C=CC=CC2C=3C=CC=CC31"}, {"compound_id": 3434886, "pref_name": "N-CYCLOPENTYL-2E,4Z-DECADIENAMIDE", "inchikey": "XRPSXCHMKDNUFL-ONVRAGQBSA-N", "inchi": "InChI=1S/C15H25NO/c1-2-3-4-5-6-7-8-13-15(17)16-14-11-9-10-12-14/h6-8,13-14H,2-5,9-12H2,1H3,(H,16,17)/b7-6-,13-8+", "smiles": "CCCCC\\C=C/C=C/C(=O)NC1CCCC1"}, {"compound_id": 3460666, "pref_name": "N-[4-(4-HYDROXY-6-METHYL-2-OXO-2H-PYRAN-3-YL)-1,3-THIAZOL-2-YL]-2-[(1(4-FLUROPHENYL)PIPERAZINE]ACETAMIDE", "inchikey": "CSSGHBOFYMZUAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21FN4O4S/c1-13-10-17(27)19(20(29)30-13)16-12-31-21(23-16)24-18(28)11-25-6-8-26(9-7-25)15-4-2-14(22)3-5-15/h2-5,10,12,27H,6-9,11H2,1H3,(H,23,24,28)", "smiles": "CC1=CC(=C(C(=O)O1)c2csc(NC(=O)CN3CCN(CC3)c4ccc(F)cc4)n2)O"}, {"compound_id": 3200325, "pref_name": "2,3,6-TRICHLORDIBENZOFURAN", "inchikey": "CPMGJTLNRBIKQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-8-3-1-2-6-7-4-9(14)10(15)5-11(7)16-12(6)8/h1-5H", "smiles": "ClC1=C2OC3=CC(Cl)=C(Cl)C=C3C2=CC=C1"}, {"compound_id": 2123243, "pref_name": "BUDESONIDE", "inchikey": "VOVIALXJUBGFJZ-KWVAZRHASA-N", "inchi": "InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1", "smiles": "CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1"}, {"compound_id": 3227447, "pref_name": "ISOOCTANESULFONAMIDE, HEPTADECAFLUORO-N,N-BIS(2-HYDROXYETHYL)-", "inchikey": "AGKZAFDQVNHYRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F17NO4S/c13-5(10(22,23)24,11(25,26)27)6(14,15)7(16,17)8(18,19)9(20,21)12(28,29)35(33,34)30(1-3-31)2-4-32/h31-32H,1-4H2", "smiles": "OCCN(CCO)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3224254, "pref_name": "1,4-DIOXA-8-AZASPIRO(4.5)DECANE", "inchikey": "KPKNTUUIEVXMOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO2/c1-3-8-4-2-7(1)9-5-6-10-7/h8H,1-6H2", "smiles": "C1COC2(CC[NH2+]CC2)O1"}, {"compound_id": 3427956, "pref_name": "(2R,3S,4R,5R)-2-AMINOMETHYL-5-(4-CHLORO-5-IODO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-TETRAHYDRO-FURAN-3,4-DIOL ", "inchikey": "QATUTGXCWAHTTP-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H12ClIN4O3/c12-9-6-4(13)2-17(10(6)16-3-15-9)11-8(19)7(18)5(1-14)20-11/h2-3,5,7-8,11,18-19H,1,14H2/t5-,7-,8-,11-/m1/s1", "smiles": "NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(Cl)ncnc23"}, {"compound_id": 3252493, "pref_name": "TETRAOCTYLTIN", "inchikey": "JTGNPNLBCGBCMP-UHFFFAOYSA-N", "inchi": "InChI=1/4C8H17.Sn/c4*1-3-5-7-8-6-4-2;/h4*1,3-8H2,2H3;/rC32H68Sn/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3", "smiles": "CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3238331, "pref_name": "AMMONIUM SODIUM 7-[[[[4-ACETAMIDOPHENYL]AMINO]CARBONYL]AMINO]-3-[[4-[(2,4-DICHLORO-6-SULPHONATOPHENYL)AZO]-M-TOLYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "OWANUXJUUZYQHN-UHFFFAOYSA-M", "inchi": "InChI=1/C32H25Cl2N7O9S2.H3N.Na/c1-16-11-23(8-10-26(16)39-40-29-25(34)14-19(33)15-28(29)52(48,49)50)38-41-30-27(51(45,46)47)13-18-12-22(7-9-24(18)31(30)43)37-32(44)36-21-5-3-20(4-6-21)35-17(2)42;;/h3-15,43H,1-2H3,(H,35,42)(H2,36,37,44)(H,45,46,47)(H,48,49,50);1H3;/q;;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=C(C=C1)NC(=O)C)NC=2C=CC=3C(C2)=CC(=C(N=NC4=CC=C(N=NC=5C(Cl)=CC(Cl)=CC5S(=O)(=O)[O-])C(=C4)C)C3O)S(=O)(=O)[O-].[NH4+]"}, {"compound_id": 3218237, "pref_name": "4-PYRIDYLDITHIOCARBAMIC ACID", "inchikey": "FSUJNLGZJFPIBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2S2/c9-6(10)8-5-1-3-7-4-2-5/h1-4H,(H2,7,8,9,10)", "smiles": "SC(=S)Nc1ccncc1"}, {"compound_id": 3216643, "pref_name": "CLINAFLOXACIN", "inchikey": "QGPKADBNRMWEQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)", "smiles": "c1c2c(c(c(c1F)N3CCC(C3)N)Cl)n(cc(c2=O)C(=O)O)C4CC4"}, {"compound_id": 3198079, "pref_name": "(R)-3-HYDROXYBUTYRIC ACID", "inchikey": "WHBMMWSBFZVSSR-GSVOUGTGSA-N", "inchi": "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)", "smiles": "C[C@@H](O)CC(=O)O"}, {"compound_id": 3262097, "pref_name": "ETHYL 2-AMINO-4,5-DIHYDRO-3-FUROATE", "inchikey": "IYBPUSLYOQNNEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-2-10-7(9)5-3-4-11-6(5)8/h2-4,8H2,1H3", "smiles": "CCOC(=O)C1=C(N)OCC1"}, {"compound_id": 3446851, "pref_name": "2-BROMO-1-(6-HYDROXYNAPHTHALEN-2-YL)ETHANONE", "inchikey": "IIUGPACSSGZHDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9BrO2/c13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10/h1-6,14H,7H2", "smiles": "Oc1ccc2cc(ccc2c1)C(=O)CBr"}, {"compound_id": 3246686, "pref_name": "2-QUINOLINECARBOXYLIC ACID, 4-HYDROXY-", "inchikey": "HCZHHEIFKROPDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)", "smiles": "C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O"}, {"compound_id": 3438656, "pref_name": "4-(4-METHYLPHENYL)-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE", "inchikey": "QAWMDSZBXGUHOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NOS/c1-12-6-8-14(9-7-12)17-10-13-4-2-3-5-15(13)18-11-16(17)19/h2-9H,10-11H2,1H3", "smiles": "Cc1ccc(cc1)N2Cc3ccccc3OCC2=S"}, {"compound_id": 2321073, "pref_name": "ROSABULIN", "inchikey": "IZZYUABKZYIINT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N4O2S/c1-14-10-20(29-25-14)24-22(28)21(27)18-12-17(26-9-3-2-4-19(18)26)11-15-5-7-16(13-23)8-6-15/h2-10,12H,11H2,1H3,(H,24,28)", "smiles": "Cc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)cc3)n3ccccc23)sn1"}, {"compound_id": 3204565, "pref_name": "2,2',3,4,5,5'-HEXACHLOROBIPHENYL (PCB 141)", "inchikey": "UCLKLGIYGBLTSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H", "smiles": "ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1"}, {"compound_id": 3242380, "pref_name": "3-INDOLEACETIC ACID HYDRAZIDE", "inchikey": "GYHLCXMCGCVVCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O/c11-13-10(14)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5,11H2,(H,13,14)", "smiles": "NNC(=O)Cc1c[nH]c2c1cccc2"}, {"compound_id": 2322225, "pref_name": "VENGLUSTAT", "inchikey": "YFHRCLAKZBDRHN-MRXNPFEDSA-N", "inchi": "InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1", "smiles": "CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1"}, {"compound_id": 3258596, "pref_name": "ZINC04262084", "inchikey": "IPSABLMEYFYEHS-QHCPKHFHSA-N", "inchi": "InChI=1S/C25H24N2O2/c28-24(20-12-5-2-6-13-20)21-14-7-8-15-22(21)26-25(29)23-16-9-17-27(23)18-19-10-3-1-4-11-19/h1-8,10-15,23H,9,16-18H2,(H,26,29)/t23-/m0/s1", "smiles": "O=C(Nc1ccccc1C(=O)c2ccccc2)[C@@H]3CCC[NH+]3Cc4ccccc4"}, {"compound_id": 3435862, "pref_name": "5-BENZYLTHIO-N-[(4-METHOXYPHENYL)METHYLENE]-3-PYRIDIN-4-YL-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "WUZKORVNNAFCFK-BUVRLJJBSA-N", "inchi": "InChI=1S/C22H19N5OS/c1-28-20-9-7-17(8-10-20)15-24-27-21(19-11-13-23-14-12-19)25-26-22(27)29-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3/b24-15+", "smiles": "COc1ccc(\\C=N\\n2c(SCc3ccccc3)nnc2c4ccncc4)cc1"}, {"compound_id": 3248981, "pref_name": "3-[[[2-[[3-(TRIMETHOXYSILYL)PROPYL]AMINO]ETHYL]AMINO]CARBONYL]BENZENE-1-SULPHONYL AZIDE", "inchikey": "KKFOMYQDJDFTMY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H25N5O6SSi/c1-24-28(25-2,26-3)11-5-8-17-9-10-18-15(21)13-6-4-7-14(12-13)27(22,23)20-19-16/h4,6-7,12,17H,5,8-11H2,1-3H3,(H,18,21)", "smiles": "[N-]=[N+]=NS(=O)(=O)C=1C=CC=C(C1)C(=O)NCCNCCC[Si](OC)(OC)OC"}, {"compound_id": 2321049, "pref_name": "TIPEPIDINE", "inchikey": "JWIXXNLOKOAAQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3", "smiles": "CN1CCCC(=C(c2cccs2)c2cccs2)C1"}, {"compound_id": 2318567, "pref_name": "BITOLTEROL", "inchikey": "FZGVEKPRDOIXJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3", "smiles": "Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1"}, {"compound_id": 3225469, "pref_name": "ISOQUINOLINE, 3-METHYL-", "inchikey": "FVVXWRGARUACNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3", "smiles": "Cc1cc2c(cccc2)cn1"}, {"compound_id": 3448226, "pref_name": "5-METHYL-2-PROPYLISOXAZOL-3(2H)-ONE", "inchikey": "VRKJVSQEBMPXFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO2/c1-3-4-8-7(9)5-6(2)10-8/h5H,3-4H2,1-2H3", "smiles": "CCCN1OC(=CC1=O)C"}, {"compound_id": 3214825, "pref_name": "1,2,4-TRICHLORO-5-FLUOROBENZENE", "inchikey": "BPLBJDXWALACBD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2Cl3F/c7-3-1-5(9)6(10)2-4(3)8/h1-2H", "smiles": "FC=1C=C(Cl)C(Cl)=CC1Cl"}, {"compound_id": 3459569, "pref_name": "2-(2,6-DICHLORO-4-METHYLPHENYL)-1HBENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "GGRWEFFZZCGYNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11Cl2NO2/c1-10-8-14(20)17(15(21)9-10)22-18(23)12-6-2-4-11-5-3-7-13(16(11)12)19(22)24/h2-9H,1H3", "smiles": "Cc1cc(Cl)c(N2C(=O)c3cccc4cccc(C2=O)c34)c(Cl)c1"}, {"compound_id": 3242083, "pref_name": "2-HYDROXY-2-PHENYLETHYL [R-(-)]-P-TOLUENESULPHONATE", "inchikey": "IOTJIFRGXYQHAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16O4S/c1-12-7-9-14(10-8-12)20(17,18)19-11-15(16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3", "smiles": "O=S(=O)(OCC(O)C=1C=CC=CC1)C2=CC=C(C=C2)C"}, {"compound_id": 3438034, "pref_name": "4-(3,5-DICHLOROPHENYL)-2-(3,5-DIMETHOXYBENZYLTHIO)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "LSIZHBORLCJMIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl2N3O3S/c1-27-15-3-11(4-16(8-15)28-2)10-29-20-24-18(17(9-23)19(26)25-20)12-5-13(21)7-14(22)6-12/h3-8H,10H2,1-2H3,(H,24,25,26)", "smiles": "COc1cc(CSC2=NC(=C(C#N)C(=O)N2)c3cc(Cl)cc(Cl)c3)cc(OC)c1"}, {"compound_id": 3236078, "pref_name": "HYDROGEN", "inchikey": "UFHFLCQGNIYNRP-UHFFFAOYSA-N", "inchi": "InChI=1/H2/h1H", "smiles": "[H][H]"}, {"compound_id": 3208729, "pref_name": "2-BROMO-4'-CHLORO-2'-(O-FLUOROBENZOYL)ACETANILIDE", "inchikey": "WUZSFIKFFXBHMB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10BrClFNO2/c16-8-14(20)19-13-6-5-9(17)7-11(13)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20)", "smiles": "O=C(C=1C=CC=CC1F)C2=CC(Cl)=CC=C2NC(=O)CBr"}, {"compound_id": 3226138, "pref_name": "2-((2-(N-(2,2,6,6-TETRAMETHYL-4-PIPERIDYL))AMINOETHYL)AMINO)ETHANOL", "inchikey": "TVEPUPWHYJREDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29N3O/c1-12(2)9-11(10-13(3,4)16-12)15-6-5-14-7-8-17/h11,14-17H,5-10H2,1-4H3", "smiles": "CC1(C)CC(CC(C)(C)N1)NCCNCCO"}, {"compound_id": 3202060, "pref_name": "AMX PENICILLOIC ACID", "inchikey": "LHHKJQFIKHAUIA-MPPDQPJWSA-N", "inchi": "InChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t9-,10+,11+,13-/m1/s1", "smiles": "CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O"}, {"compound_id": 3211243, "pref_name": "2-DIMETHYLAMINOPYRAZINE", "inchikey": "ZGUYKAFCJJIITC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3OS/c1-25-20-17-16(24)12-15(13-8-4-2-5-9-13)21-19(17)22-18(23-20)14-10-6-3-7-11-14/h2-11H,12H2,1H3", "smiles": "CSc1nc(nc2NC(=CC(=O)c12)c3ccccc3)c4ccccc4"}, {"compound_id": 3451623, "pref_name": "P-METHOXY-BENZYLIDEN-SELENOSEMICARBAZIDE", "inchikey": "AEVCGLJWWUPZGF-IZZDOVSWSA-N", "inchi": "InChI=1S/C9H11N3OSe/c1-13-8-4-2-7(3-5-8)6-11-12-9(10)14/h2-6H,1H3,(H3,10,12,14)/b11-6+", "smiles": "COc1ccc(\\C=N\\NC(=[Se])N)cc1"}, {"compound_id": 3432200, "pref_name": "1-5-(BENZO[D][1,3]DIOXOL-6-YL)-4,5-DIHYDRO-3-PHENYL-(PYRAZOL-1-YL)-ETHANONE ", "inchikey": "WCMZGPVNVGMJDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3/c1-12(21)20-16(10-15(19-20)13-5-3-2-4-6-13)14-7-8-17-18(9-14)23-11-22-17/h2-9,16H,10-11H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccc3OCOc3c2)c4ccccc4"}, {"compound_id": 3448236, "pref_name": "5-METHYL-2-(PHENYLACETYL)-3(2H)-ISOXAZOLONE", "inchikey": "PEEPSPHIXYYHKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3/c1-9-7-11(14)13(16-9)12(15)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3", "smiles": "CC1=CC(=O)N(O1)C(=O)Cc2ccccc2"}, {"compound_id": 3432582, "pref_name": "SID49648859 ", "inchikey": "ALKPURORZXZVMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClFN3O2/c1-18(10-15(23-25-18)11-5-7-14(20)8-6-11)17-22-21-16(24-17)12-3-2-4-13(19)9-12/h2-9H,10H2,1H3", "smiles": "CC1(CC(=NO1)c2ccc(F)cc2)c3oc(nn3)c4cccc(Cl)c4"}, {"compound_id": 3224776, "pref_name": "3-BUTEN-2-ONE, 4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-", "inchikey": "PSQYTAPXSHCGMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3", "smiles": "CC(=O)C=CC1=C(C)CCCC1(C)C"}, {"compound_id": 3216583, "pref_name": "(Z)-N-CYCLOHEXYL-N-(1-OXO-9-OCTADECENYL)GLYCINE", "inchikey": "DIZJYGAQZVSKEJ-KTKRTIGZSA-N", "inchi": "InChI=1/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(28)27(23-26(29)30)24-20-17-16-18-21-24/h9-10,24H,2-8,11-23H2,1H3,(H,29,30)", "smiles": "O=C(O)CN(C(=O)CCCCCCCC=CCCCCCCCC)C1CCCCC1"}, {"compound_id": 3208881, "pref_name": "PHOSPHONIC ACID, (1-HYDROXYETHYLIDENE)BIS-, TETRAPOTASSIUM SALT", "inchikey": "DHQZXBINJKHIPR-UHFFFAOYSA-J", "inchi": "InChI=1S/C2H8O7P2.4K/c1-2(3,10(4,5)6)11(7,8)9;;;;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);;;;/q;4*+1/p-4", "smiles": "[K+].[K+].[K+].[K+].CC(O)(P([O-])([O-])=O)P([O-])([O-])=O"}, {"compound_id": 3233907, "pref_name": "2-{[4-(1-HYDROXYPROPAN-2-YL)CYCLOHEXYL]FORMAMIDO}-3-PHENYLPROPANOIC ACID", "inchikey": "GMHTWYIGIMINLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO4/c1-13(12-21)15-7-9-16(10-8-15)18(22)20-17(19(23)24)11-14-5-3-2-4-6-14/h2-6,13,15-17,21H,7-12H2,1H3,(H,20,22)(H,23,24)", "smiles": "CC(CO)C1CCC(CC1)C(=NC(Cc1ccccc1)C(=O)O)O"}, {"compound_id": 3252185, "pref_name": "RO 223747", "inchikey": "VHFPVEGFRVEDBK-SNAWJCMRSA-N", "inchi": "InChI=1S/C12H10N2O3S/c1-18-8-2-3-10-9(6-8)12(17)14(7-13-10)5-4-11(15)16/h2-7H,1H3,(H,15,16)/b5-4+", "smiles": "CSc1ccc2N=CN(C=CC(O)=O)C(=O)c2c1"}, {"compound_id": 3208133, "pref_name": "NAPHTHACENE, 5,6,11,12-TETRAPHENYL-", "inchikey": "YYMBJDOZVAITBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H28/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30/h1-28H", "smiles": "c1ccc(cc1)c1c2c(c3ccccc3)c3ccccc3c(c3ccccc3)c2c(c2ccccc2)c2ccccc12"}, {"compound_id": 3230784, "pref_name": "DENOPAMINE", "inchikey": "VHSBBVZJABQOSG-MRXNPFEDSA-N", "inchi": "InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m1/s1", "smiles": "COc1ccc(CCNC[C@@H](O)c2ccc(O)cc2)cc1OC"}, {"compound_id": 3210405, "pref_name": "2,3-DIHYDRO-3-HYDROXY-1H-ISOINDOL-1-ONE", "inchikey": "KAUMDYDNLPQESC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4,7,10H,(H,9,11)", "smiles": "O=C1NC(O)C=2C=CC=CC12"}, {"compound_id": 3243494, "pref_name": "1-(1-METHYLETHYLIDENE)-1H-INDENE", "inchikey": "UFTDYDBGSOOBGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12/c1-9(2)11-8-7-10-5-3-4-6-12(10)11/h3-8H,1-2H3", "smiles": "CC(=C1C=Cc2c1cccc2)C"}, {"compound_id": 3218797, "pref_name": "PROTHIOCONAZOLE", "inchikey": "MNHVNIJQQRJYDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)", "smiles": "OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1"}, {"compound_id": 3435911, "pref_name": "RAC-3-(2,5-DIMETHYLPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-PHENYL-6-((PHENYLTHIO)METHYL)PYRAN-2-ONE", "inchikey": "KTLRLFNQHLLOKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24O3S2/c1-18-13-14-19(2)23(15-18)31-24-22(27)16-26(29-25(24)28,20-9-5-3-6-10-20)17-30-21-11-7-4-8-12-21/h3-15,27H,16-17H2,1-2H3", "smiles": "Cc1ccc(C)c(SC2=C(O)CC(CSc3ccccc3)(OC2=O)c4ccccc4)c1"}, {"compound_id": 3426673, "pref_name": "CIRAZOLINE", "inchikey": "YAORIDZYZDUZCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)", "smiles": "C(Oc1ccccc1C2CC2)C3=NCCN3"}, {"compound_id": 2321790, "pref_name": "POTASSIUM PHOSPHATE, DIBASIC", "inchikey": "ZPWVASYFFYYZEW-UHFFFAOYSA-L", "inchi": "InChI=1S/2K.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2", "smiles": "O=P([O-])([O-])O.[K+].[K+]"}, {"compound_id": 3238736, "pref_name": "1'-(PHENYLMETHYL)-(1,4'-BIPIPERIDINE)-4'-CARBOXAMIDE", "inchikey": "YKESGDAJVLVZAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27N3O/c19-17(22)18(21-11-5-2-6-12-21)9-13-20(14-10-18)15-16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H2,19,22)", "smiles": "NC(=O)C1(CCN(Cc2ccccc2)CC1)N1CCCCC1"}, {"compound_id": 3454682, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-(O-TOLYLOXYMETHYL)PHENYL)ACETAMIDE", "inchikey": "RACRYYYCDCAZAL-LVZFUZTISA-N", "inchi": "InChI=1S/C18H20N2O3/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(20-22-3)18(21)19-2/h4-11H,12H2,1-3H3,(H,19,21)/b20-17+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccccc2C"}, {"compound_id": 3258860, "pref_name": "ETONAM", "inchikey": "MOAUPJJXPRLKFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O2/c1-2-20-16(19)15-10-17-11-18(15)14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,10-11,14H,2,5,7,9H2,1H3", "smiles": "CCOC(=O)c1cncn1C2CCCc3ccccc23"}, {"compound_id": 3247313, "pref_name": "BUTANAMIDE, 2,2'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[3-OXO-, N,N'-BIS(O-ANISYL AND 2,4-XYLYL) DERIVS.", "inchikey": "HKBCNTJSSROSSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H32Cl2N6O5/c1-19-10-13-27(20(2)16-19)38-34(46)32(21(3)44)42-40-28-14-11-23(17-25(28)36)24-12-15-29(26(37)18-24)41-43-33(22(4)45)35(47)39-30-8-6-7-9-31(30)48-5/h6-18,32-33H,1-5H3,(H,38,46)(H,39,47)", "smiles": "Cc1ccc(NC(=O)C(C(=O)C)N=Nc2ccc(c3ccc(N=NC(C(=O)C)C(=O)Nc4ccccc4OC)c(Cl)c3)cc2Cl)c(C)c1"}, {"compound_id": 3224451, "pref_name": "3-PHENYLPROPYL 5-OXOPROLINATE", "inchikey": "SOIVJGYTVHDYQH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17NO3/c16-13-9-8-12(15-13)14(17)18-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)", "smiles": "O=C(OCCCC=1C=CC=CC1)C2NC(=O)CC2"}, {"compound_id": 3430503, "pref_name": "SOPHORAFLAVANONE B", "inchikey": "LPEPZZAVFJPLNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3", "smiles": "CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccc(O)cc3)C"}, {"compound_id": 2124940, "pref_name": "PENTOBARBITAL SODIUM", "inchikey": "QGMRQYFBGABWDR-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1", "smiles": "CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+]"}, {"compound_id": 3427136, "pref_name": "1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "YLHJBOGUWMTURD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6O2/c1-2-3-8-24-27-22-15-19(26(33)34)13-14-23(22)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15H,2-3,8,16H2,1H3,(H,33,34)(H,28,29,30,31)", "smiles": "CCCCc1nc2cc(ccc2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)C(=O)O"}, {"compound_id": 3216751, "pref_name": "ETHYL 2-[4-(1,1-DIMETHYLETHYL)PHENOXY]PROPIONATE", "inchikey": "VGBZYLBDLXGDJR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O3/c1-6-17-14(16)11(2)18-13-9-7-12(8-10-13)15(3,4)5/h7-11H,6H2,1-5H3", "smiles": "O=C(OCC)C(OC1=CC=C(C=C1)C(C)(C)C)C"}, {"compound_id": 3200649, "pref_name": "CARBAMIC ACID, (6-AMINOHEXYL)-", "inchikey": "HDIHOAXFFROQHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O2/c8-5-3-1-2-4-6-9-7(10)11/h9H,1-6,8H2,(H,10,11)", "smiles": "NCCCCCCNC(=O)O"}, {"compound_id": 3261611, "pref_name": "SODIUM TETRACOSYL SULPHATE", "inchikey": "JTESKNWFQRABFY-UHFFFAOYSA-M", "inchi": "InChI=1/C24H50O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25,26)27;/h2-24H2,1H3,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3230981, "pref_name": "3-PIPERIDINOPROPANE-1,2-DIOL", "inchikey": "MECNWXGGNCJFQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NO2/c10-7-8(11)6-9-4-2-1-3-5-9/h8,10-11H,1-7H2", "smiles": "OCC(O)CN1CCCCC1"}, {"compound_id": 3214051, "pref_name": "PERFLUORO (6,6-DIHYDRO-6-IODO-3-OXA-1-HEXENE)", "inchikey": "XXRDNYJWRWNIMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2F7IO/c6-2(7)3(8)14-5(11,12)4(9,10)1-13/h1H2", "smiles": "FC(F)=C(F)OC(F)(F)C(F)(F)CI"}, {"compound_id": 3438385, "pref_name": "(R)-3-(2-(AMINOMETHYL)-2,3-DIHYDRO-1H-PYRROLO[1,2-A]INDOL-9-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "VCGDMSXJUNSZGP-CYBMUJFWSA-N", "inchi": "InChI=1S/C22H20N4O2/c23-11-13-10-17-18(15-8-4-5-9-16(15)26(17)12-13)19-20(22(28)25-21(19)27)24-14-6-2-1-3-7-14/h1-9,13H,10-12,23H2,(H2,24,25,27,28)/t13-/m1/s1", "smiles": "NC[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc5n2C1"}, {"compound_id": 2124855, "pref_name": "OXICONAZOLE NITRATE", "inchikey": "WVNOAGNOIPTWPT-NDUABGMUSA-N", "inchi": "InChI=1S/C18H13Cl4N3O.HNO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;(H,2,3,4)/b24-18+;", "smiles": "Clc1ccc(CO/N=C(\\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O"}, {"compound_id": 3432451, "pref_name": "1-BENZYL-3,4-DIMETHYL-1H-PYRROLE-2,5-DIONE", "inchikey": "NWEXGKZWIAYHGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO2/c1-9-10(2)13(16)14(12(9)15)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3", "smiles": "CC1=C(C)C(=O)N(Cc2ccccc2)C1=O"}, {"compound_id": 3255291, "pref_name": "METHYL 3-(BROMOMETHYL)BENZOATE", "inchikey": "YUHSMQQNPRLEEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3", "smiles": "COC(=O)C1=CC(=CC=C1)CBr"}, {"compound_id": 3247807, "pref_name": "3-(3-CHLORO-2-HYDROXYPHENYL)-1,1-DIMETHYLUREA", "inchikey": "IFFCYOSBJAYENL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O2/c1-12(2)9(14)11-7-5-3-4-6(10)8(7)13/h3-5,13H,1-2H3,(H,11,14)", "smiles": "CN(C)C(=O)Nc1c(O)c(Cl)ccc1"}, {"compound_id": 2124991, "pref_name": "PIPERAZINE CITRATE", "inchikey": "LWMBPKJYEQGDLN-UHFFFAOYSA-N", "inchi": "InChI=1S/2C6H8O7.3C4H10N2.H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2;1H2", "smiles": "C1CNCCN1.C1CNCCN1.C1CNCCN1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3232846, "pref_name": "N-(3-CHLORO-2-METHYLPHENYL)ACETAMIDE", "inchikey": "NALGTKRTIJHBBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO/c1-6-8(10)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)", "smiles": "CC(=O)Nc1cccc(Cl)c1C"}, {"compound_id": 3261885, "pref_name": "2-ACETAMIDOACRYLIC ACID", "inchikey": "UFDFFEMHDKXMBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO3/c1-3(5(8)9)6-4(2)7/h1H2,2H3,(H,6,7)(H,8,9)", "smiles": "CC(=O)NC(=C)C(=O)O"}, {"compound_id": 3244658, "pref_name": "TIGEMONAM", "inchikey": "VAMSVIZLXJOLHZ-QWFSEIHXSA-N", "inchi": "InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1", "smiles": "CC1(C)[C@H](NC(=O)C(=NOCC(O)=O)/c2csc(N)n2)C(=O)N1O[S](O)(=O)=O"}, {"compound_id": 3197354, "pref_name": "N-HYDROXY-2-ACETYLAMINO-3-METHYL-5-PHENYLPYRIDINE", "inchikey": "ZKYZEPGTJXOSGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O2/c1-10-8-13(12-6-4-3-5-7-12)9-15-14(10)16(18)11(2)17/h3-9,18H,1-2H3", "smiles": "Cc1cc(cnc1N(C(=O)C)O)c1ccccc1"}, {"compound_id": 3448564, "pref_name": "RAC-N-PHENYL-2-ACETYLAMINO-2-ETHOXYCARBONYL-3-(2-FURYL)PROPANAMIDE", "inchikey": "AMTUUSCEKIWZSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O5/c1-3-24-17(23)18(20-13(2)21,12-15-10-7-11-25-15)16(22)19-14-8-5-4-6-9-14/h4-11H,3,12H2,1-2H3,(H,19,22)(H,20,21)", "smiles": "CCOC(=O)C(Cc1occc1)(NC(=O)C)C(=O)Nc2ccccc2"}, {"compound_id": 3240057, "pref_name": "1-ETHOXY-2-METHYL-1-ISOPENTYLOXYPROPANE", "inchikey": "GHDJSUFLQIZAGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O2/c1-6-12-11(10(4)5)13-8-7-9(2)3/h9-11H,6-8H2,1-5H3", "smiles": "CCOC(C(C)C)OCCC(C)C"}, {"compound_id": 3453616, "pref_name": "N-(2,3-DIMETHOXYBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "CDNDLXIUOUHPBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O3/c1-15-10-5-3-4-9(11(10)16-2)8-14-12-13-6-7-17-12/h3-5H,6-8H2,1-2H3,(H,13,14)", "smiles": "COc1cccc(CNC2=NCCO2)c1OC"}, {"compound_id": 3431663, "pref_name": "2-CHLORO-N-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)ACETAMIDE", "inchikey": "VCMWUZCYIYMJBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClN3O2/c1-7-13-9-5-3-2-4-8(9)11(17)15(7)14-10(16)6-12/h2-5H,6H2,1H3,(H,14,16)", "smiles": "CC1=Nc2ccccc2C(=O)N1NC(=O)CCl"}, {"compound_id": 3215965, "pref_name": "1H-NAPHTH[2,3-F]ISOINDOLE-1,3,5,10(2H)-TETRONE, 4,11-DIAMINO-2-[3-(1-METHYLETHOXY)PROPYL]-", "inchikey": "CLWTUYRFIABBIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O5/c1-10(2)30-9-5-8-25-21(28)15-16(22(25)29)18(24)14-13(17(15)23)19(26)11-6-3-4-7-12(11)20(14)27/h3-4,6-7,10H,5,8-9,23-24H2,1-2H3", "smiles": "CC(C)OCCCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O"}, {"compound_id": 3445700, "pref_name": "2-(1,3-BENZOTHIAZOL-2-YLSULFANYL)-N'-[4-(4-FLUOROPHENOXY)BENZYLIDENE]ACETOHYDRAZIDE", "inchikey": "NCDWHPSTEADWPH-ZMOGYAJESA-N", "inchi": "InChI=1S/C22H16FN3O2S2/c23-16-7-11-18(12-8-16)28-17-9-5-15(6-10-17)13-24-26-21(27)14-29-22-25-19-3-1-2-4-20(19)30-22/h1-13H,14H2,(H,26,27)/b24-13+", "smiles": "Fc1ccc(Oc2ccc(\\C=N\\NC(=O)CSc3nc4ccccc4s3)cc2)cc1"}, {"compound_id": 3251098, "pref_name": "2,2,6,8-TETRAMETHYL-1,2,3,4,4A,5,8,8A-OCTAHYDRONAPHTHALEN-1-OL", "inchikey": "OEBIUKPSCOVDQZ-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H24O/c1-9-7-10(2)12-11(8-9)5-6-14(3,4)13(12)15/h7,10-13,15H,5-6,8H2,1-4H3/t10-,11+,12-,13+/m0/s1", "smiles": "CC1C=C(C)CC2CCC(C)(C)C(O)C12"}, {"compound_id": 3234221, "pref_name": "CELGOSIVIR", "inchikey": "HTJGLYIJVSDQAE-VWNXEWBOSA-N", "inchi": "InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1", "smiles": "CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O"}, {"compound_id": 3445765, "pref_name": "5'-AMINO-4-ETHOXY-4''-ETHOXY-1,1':3',1''-TERPHENYL", "inchikey": "TVZXKQKJUYILLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO2/c1-3-24-21-9-5-16(6-10-21)18-13-19(15-20(23)14-18)17-7-11-22(12-8-17)25-4-2/h5-15H,3-4,23H2,1-2H3", "smiles": "CCOc1ccc(cc1)c2cc(N)cc(c2)c3ccc(OCC)cc3"}, {"compound_id": 2322145, "pref_name": "CAPADENOSON", "inchikey": "CITWCLNVRIKQAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)", "smiles": "N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1"}, {"compound_id": 3206167, "pref_name": "CYCLOPROPANE", "inchikey": "LVZWSLJZHVFIQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6/c1-2-3-1/h1-3H2", "smiles": "C1CC1"}, {"compound_id": 3198030, "pref_name": "[DMADDA5]MC\u2010WR", "inchikey": "OWWLLCNFDJJXQD-ODXYGVHRSA-N", "inchi": "InChI=1S/C53H71N11O12/c1-28(24-29(2)42(65)25-34-14-9-8-10-15-34)19-20-37-30(3)45(67)61-40(51(73)74)21-22-43(66)64(7)33(6)48(70)58-32(5)47(69)62-41(26-35-27-57-38-17-12-11-16-36(35)38)50(72)63-44(52(75)76)31(4)46(68)60-39(49(71)59-37)18-13-23-56-53(54)55/h8-12,14-17,19-20,24,27,29-32,37,39-42,44,57,65H,6,13,18,21-23,25-26H2,1-5,7H3,(H,58,70)(H,59,71)(H,60,68)(H,61,67)(H,62,69)(H,63,72)(H,73,74)(H,75,76)(H4,54,55,56)/b20-19+,28-24+/t29-,30-,31-,32+,37-,39-,40+,41-,42-,44+/m0/s1", 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"CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1"}, {"compound_id": 3249764, "pref_name": "THIOPHENE-3-OL, 2,4-DIMETHYL-", "inchikey": "HQAKWHSNHXGQPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8OS/c1-4-3-8-5(2)6(4)7/h3,7H,1-2H3", "smiles": "Cc1scc(C)c1O"}, {"compound_id": 3221673, "pref_name": "1,3-DICHLORO-1,1,2,2,3-PENTAFLUOROPROPANE", "inchikey": "UJIGKESMIPTWJH-UHFFFAOYSA-N", "inchi": "InChI=1/C3HCl2F5/c4-1(6)2(7,8)3(5,9)10/h1H", "smiles": "FC(Cl)C(F)(F)C(F)(F)Cl"}, {"compound_id": 3249757, "pref_name": "2,3,5,6,8,9,11,12,14,15-DECAHYDRO-4,13-(ETHANOXYETHANOXYETHANO)-4H,13H-1,7,10,16,4,13-BENZOTETRAOXADIAZACYCLOOCTADECINE", "inchikey": "QXLUTPDNMOEWGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H36N2O6/c1-2-4-22-21(3-1)29-15-9-23-5-11-25-17-19-27-13-7-24(10-16-30-22)8-14-28-20-18-26-12-6-23/h1-4H,5-20H2", "smiles": "C1COCCN2CCOCCOCCN(CCO1)CCOc1ccccc1OCC2"}, {"compound_id": 3427433, "pref_name": "1,1,1-TRIFLUORO-3-((3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)(3-(5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLOXY)PHENYL)AMINO)PROPAN-2-OL ", "inchikey": "PAYVDVGQXAVUIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26F7NO3/c29-26(30)28(34,35)39-24-10-3-5-18(13-24)16-36(17-25(37)27(31,32)33)21-8-4-9-22(15-21)38-23-12-11-19-6-1-2-7-20(19)14-23/h3-5,8-15,25-26,37H,1-2,6-7,16-17H2", "smiles": "OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3ccc4CCCCc4c3)c2)C(F)(F)F"}, {"compound_id": 3448228, "pref_name": "2-ACETYL-5-METHYLISOXAZOL-3(2H)-ONE", "inchikey": "UYFIPFNVNDJPIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO3/c1-4-3-6(9)7(10-4)5(2)8/h3H,1-2H3", "smiles": "CC(=O)N1OC(=CC1=O)C"}, {"compound_id": 3427125, "pref_name": "ETHYL 4-(3-ETHOXY-2-OXOPROPYL)-3-(3-ETHOXY-3-OXOPROPYL)-5-FORMYL-1H-PYRROLE-2-CARBOXYLATE", "inchikey": "KJXOEZIAWHRBEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO7/c1-4-24-11-12(21)9-14-13(7-8-16(22)25-5-2)17(18(23)26-6-3)19-15(14)10-20/h10,19H,4-9,11H2,1-3H3", "smiles": "CCOCC(=O)Cc1c(CCC(=O)OCC)c([nH]c1C=O)C(=O)OCC"}, {"compound_id": 3443299, "pref_name": "(E)-3-(3,4-DIHYDROXYPHENYL)-1-(3-HYDROXY-5-(4-HYDROXYSTYRYL)PHENYL)PROP-2-EN-1-ONE", "inchikey": "MPYHDCPQWZARDX-RPFQBYKKSA-N", "inchi": "InChI=1S/C23H18O5/c24-19-7-3-15(4-8-19)1-2-17-11-18(14-20(25)12-17)21(26)9-5-16-6-10-22(27)23(28)13-16/h1-14,24-25,27-28H/b2-1+,9-5+", "smiles": "Oc1ccc(\\C=C\\c2cc(O)cc(c2)C(=O)\\C=C\\c3ccc(O)c(O)c3)cc1"}, {"compound_id": 3433700, "pref_name": "N-(1-(2-TERT-BUTYL-1,2-BIS(3,5-DIMETHYLBENZOYL)HYDRAZINYLTHIO)-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "MPXKWANMINXQHM-BVNFUTIRSA-N", "inchi": "InChI=1S/C31H36ClN7O4S/c1-20-12-21(2)15-25(14-20)28(40)37(31(5,6)7)38(29(41)26-16-22(3)13-23(4)17-26)44-36-11-10-35(30(36)34-39(42)43)19-24-8-9-27(32)33-18-24/h8-9,12-18H,10-11,19H2,1-7H3/b34-30-", "smiles": "Cc1cc(C)cc(c1)C(=O)N(SN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])N(C(=O)c4cc(C)cc(C)c4)C(C)(C)C"}, {"compound_id": 3231697, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(5-METHYL-2-PHENYLPYRAZOL-3-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "KZSVPEVBRMCCMG-AKFOCJAPSA-N", "inchi": "InChI=1S/C16H18N2O7/c1-8-7-10(18(17-8)9-5-3-2-4-6-9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h2-7,11-14,16,19-21H,1H3,(H,22,23)/t11-,12-,13+,14-,16?/m0/s1", "smiles": "Cc1cc(n(c2ccccc2)n1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2323851, "pref_name": "(NORTH)-METHANOCARBATHYMIDINE", "inchikey": "NOWRLNPOENZFHP-ARHDFHRDSA-N", "inchi": "InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1", "smiles": "Cc1cn([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]c1=O"}, {"compound_id": 3216220, "pref_name": "2,4-DIMETHYL-5-VINYLTHIAZOLE", "inchikey": "MLBCDQHOBLVBQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NS/c1-4-7-5(2)8-6(3)9-7/h4H,1H2,2-3H3", "smiles": "CC1=C(SC(=N1)C)C=C;Cc1sc(C=C)c(C)n1"}, {"compound_id": 3237219, "pref_name": "1,2,3-TRIBROMOBUTANE", "inchikey": "HKTNRDJXZCCMGH-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7Br3/c1-3(6)4(7)2-5/h3-4H,2H2,1H3", "smiles": "BrCC(Br)C(Br)C"}, {"compound_id": 3439544, "pref_name": "2-(1-ADAMANTYLTHIO)-3-PHENYLPYRIDINE", "inchikey": "GTJCEAJDTVUAPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NS/c1-2-5-18(6-3-1)19-7-4-8-22-20(19)23-21-12-15-9-16(13-21)11-17(10-15)14-21/h1-8,15-17H,9-14H2", "smiles": "C1C2CC3CC1CC(C3)(C2)Sc4ncccc4c5ccccc5"}, {"compound_id": 3193829, "pref_name": "7,4\u2032-DIHYDROXYISOFLAVONE 7-GLUCOSIDE", "inchikey": "KYQZWONCHDNPDP-QNDFHXLGSA-N", "inchi": "InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1", "smiles": "OCC1OC(Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)C(O)C(O)C1O"}, {"compound_id": 3437679, "pref_name": "6-[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL THIO)METHYL]-N2-O-TOLYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "RRERTKPILTYFIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N8S/c1-17-10-8-9-15-20(17)27-24-29-21(28-23(26)30-24)16-34-25-32-31-22(18-11-4-2-5-12-18)33(25)19-13-6-3-7-14-19/h2-15H,16H2,1H3,(H3,26,27,28,29,30)", "smiles": "Cc1ccccc1Nc2nc(N)nc(CSc3nnc(c4ccccc4)n3c5ccccc5)n2"}, {"compound_id": 3242530, "pref_name": "4-HEXYL-1,3-DIOXANE", "inchikey": "MNIXGQSLDFHHHN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-2-3-4-5-6-10-7-8-11-9-12-10/h10H,2-9H2,1H3", "smiles": "O1COC(CC1)CCCCCC"}, {"compound_id": 2319147, "pref_name": "RIMITEROL HYDROBROMIDE", "inchikey": "QPYZEEKXUYXZBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3.BrH/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9;/h4-5,7,9,12-16H,1-3,6H2;1H", "smiles": "Br.Oc1ccc(C(O)C2CCCCN2)cc1O"}, {"compound_id": 3195858, "pref_name": "2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]BUTYRYL CHLORIDE", "inchikey": "WHZZJRDDIPKYMV-UHFFFAOYSA-N", "inchi": "InChI=1/C20H31ClO2/c1-8-16(18(21)22)23-17-12-11-14(19(4,5)9-2)13-15(17)20(6,7)10-3/h11-13,16H,8-10H2,1-7H3", "smiles": "O=C(Cl)C(OC1=CC=C(C=C1C(C)(C)CC)C(C)(C)CC)CC"}, {"compound_id": 3434942, "pref_name": "N-((4-CHLORO-2-(CYCLOHEXYLCARBAMOYL)-6-METHYLPHENYL)CARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZPKBHJKTLGRAEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23Cl2F3N6O3/c1-13-10-14(26)11-16(22(37)32-15-6-3-2-4-7-15)20(13)33-24(39)34-23(38)18-12-19(25(28,29)30)35-36(18)21-17(27)8-5-9-31-21/h5,8-12,15H,2-4,6-7H2,1H3,(H,32,37)(H2,33,34,38,39)", "smiles": "Cc1cc(Cl)cc(C(=O)NC2CCCCC2)c1NC(=O)NC(=O)c3cc(nn3c4ncccc4Cl)C(F)(F)F"}, {"compound_id": 3455780, "pref_name": "5-BUTYL-2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-METHYLPYRIMIDIN-4-OL", "inchikey": "MBKDYPAPKXPVAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4O/c1-5-6-7-12-11(4)15-14(16-13(12)19)18-10(3)8-9(2)17-18/h8H,5-7H2,1-4H3,(H,15,16,19)", "smiles": "CCCCc1c(C)nc(nc1O)n2nc(C)cc2C"}, {"compound_id": 3439069, "pref_name": "3ALPHA,4ALPHA,8ALPHA-TRIHYDROXY-10ALPHA-METHOXY-1ALPHA,5ALPHA,7ALPHA,11-BETAH-GUAIA,6ALPHA,12-OLIDE", "inchikey": "FMTYPXZSCCHYRX-XGUVNBKBSA-N", "inchi": "InChI=1S/C16H26O6/c1-7-11-9(17)6-15(2,21-4)8-5-10(18)16(3,20)12(8)13(11)22-14(7)19/h7-13,17-18,20H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,12-,13-,15+,16+/m0/s1", "smiles": "CO[C@]1(C)C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]3[C@H]1C[C@@H](O)[C@@]3(C)O"}, {"compound_id": 3254887, "pref_name": "PHENANTHREN-4-METHANOL", "inchikey": "UJSGLVQRVAPNIY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12O/c16-10-13-6-3-5-12-9-8-11-4-1-2-7-14(11)15(12)13/h1-9,16H,10H2", "smiles": "OCC=1C=CC=C2C=CC=3C=CC=CC3C21"}, {"compound_id": 3200035, "pref_name": "NIFLUMIC ACID TP 49 (NEG)", "inchikey": "UPGRXGBGLKOWFE-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H9F3N2O4/c14-13(15,16)6-2-1-3-7(4-6)17-10-8(12(21)22)5-9(19)11(20)18-10/h1-5,19H,(H,21,22)(H2,17,18,20)/p-1", "smiles": "OC1=C(O)N=C(NC2=CC(=CC=C2)C(F)(F)F)C(=C1)C([O-])=O"}, {"compound_id": 3200554, "pref_name": "METHYLDITHIOCARBAZATE", "inchikey": "ILAXBOIRSPXAMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2S2/c1-6-2(5)4-3/h3H2,1H3,(H,4,5)", "smiles": "CSC(=S)NN"}, {"compound_id": 3215090, "pref_name": "(4-AMINO-2-CHLORO-5-ISOPROPYLPHENYL)(4-CHLOROPHENYL)ACETONITRILE", "inchikey": "KRPCKIYOWMLSKB-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16Cl2N2/c1-10(2)13-7-14(16(19)8-17(13)21)15(9-20)11-3-5-12(18)6-4-11/h3-8,10,15H,21H2,1-2H3", "smiles": "N#CC(C1=CC=C(Cl)C=C1)C=2C=C(C(N)=CC2Cl)C(C)C"}, {"compound_id": 3204286, "pref_name": "4-THIAZOLIDINONE, 3-ETHYL-5-[(3-ETHYL-2(3H)-BENZOXAZOLYLIDENE)ETHYLIDENE]-2-THIOXO-", "inchikey": "YAORVROFPFPJJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2S2/c1-3-17-11-7-5-6-8-12(11)20-14(17)10-9-13-15(19)18(4-2)16(21)22-13/h5-10H,3-4H2,1-2H3/b13-9-,14-10-", "smiles": "CCN1C(=S)S/C(=CC=c2/oc3c(cccc3)n2CC)/C1=O"}, {"compound_id": 3201616, "pref_name": "2-(DIMETHOXYMETHYL)QUINOXALINE 1,4-DIOXIDE", "inchikey": "BWTLITYWRKJWIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N2O4/c1-16-11(17-2)10-7-12(14)8-5-3-4-6-9(8)13(10)15/h3-7,11,15H,1-2H3/q+1", "smiles": "COC(OC)c1c[n+](=O)c2ccccc2n1[O-]"}, {"compound_id": 2321891, "pref_name": "DISUFENTON", "inchikey": "OVTCHWSLKGENKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO7S2/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19)", "smiles": "CC(C)(C)[N+]([O-])=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O"}, {"compound_id": 2321830, "pref_name": "PENTETIC ACID", "inchikey": "QPCDCPDFJACHGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)", "smiles": "O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O"}, {"compound_id": 3200386, "pref_name": "MILBEMYCIN D", "inchikey": "BWCRYQGQPDBOAU-WZBVPYLGSA-N", "inchi": "InChI=1S/C33H48O7/c1-19(2)29-22(5)12-13-32(40-29)17-26-16-25(39-32)11-10-21(4)14-20(3)8-7-9-24-18-37-30-28(34)23(6)15-27(31(35)38-26)33(24,30)36/h7-10,15,19-20,22,25-30,34,36H,11-14,16-18H2,1-6H3/b8-7+,21-10+,24-9+/t20-,22-,25+,26-,27-,28+,29+,30+,32+,33+/m0/s1", "smiles": "C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)C)O[C@@H]1C(C)C"}, {"compound_id": 3201851, "pref_name": "(3S-TRANS)-HEXAHYDRO-3-ISOBUTYLPYRROLO[1,2-A]PYRAZINE-1,4-DIONE", "inchikey": "SZJNCZMRZAUNQT-IUCAKERBSA-N", "inchi": "InChI=1/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)", "smiles": "O=C1NC(C(=O)N2CCCC12)CC(C)C"}, {"compound_id": 3246909, "pref_name": "1-(2-CHLOROETHOXY)-4-NITROBENZENE", "inchikey": "OBCFOPGCTNULTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,5-6H2", "smiles": "[O-][N+](=O)c1ccc(OCCCl)cc1"}, {"compound_id": 3249668, "pref_name": "4,5-DIHYDRO-4-[(2-METHOXY-5-METHYLPHENYL)AZO]-3-METHYL-5-OXO-1H-PYRAZOLE-1-CARBOXAMIDINE MONOHYDROCHLORIDE", "inchikey": "UGSWODSVJMNCNG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N6O2.ClH/c1-7-4-5-10(21-3)9(6-7)16-17-11-8(2)18-19(12(11)20)13(14)15;/h4-6,11H,1-3H3,(H3,14,15);1H", "smiles": "Cl.O=C2C(N=Nc1cc(C)ccc1OC)C(C)=N/N2C(=N)N"}, {"compound_id": 3253140, "pref_name": "8-BROMOINOSINE", "inchikey": "XCAXTILLADBPII-UUOKFMHZSA-N", "inchi": "InChI=1/C10H11BrN4O5/c11-10-14-4-7(12-2-13-8(4)19)15(10)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,12,13,19)", "smiles": "BrC1=NC=2C(O)=NC=NC2N1C3OC(CO)C(O)C3O"}, {"compound_id": 3248671, "pref_name": "2-HEXADECYL-3-HYDROXYICOSANOIC ACID", "inchikey": "KUBWXAZCUFSNLT-UHFFFAOYSA-N", "inchi": "InChI=1/C36H72O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)34(36(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,37H,3-33H2,1-2H3,(H,38,39)", "smiles": "O=C(O)C(CCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3202085, "pref_name": "6,10,14-TRIMETHYLPENTADECAN-2-ONE", "inchikey": "WHWDWIHXSPCOKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3", "smiles": "O=C(C)CCCC(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3254982, "pref_name": "2-ACETYL-4-METHYLTHIAZOLE", "inchikey": "QPUIPSFYQGKAFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NOS/c1-4-3-9-6(7-4)5(2)8/h3H,1-2H3", "smiles": "CC1=CSC(=N1)C(=O)C"}, {"compound_id": 3439219, "pref_name": "3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-2-(3-FLUOROPHENYL)-5-(4-PYRIDIN-2-YL-PIPERAZIN-1-YLMETHYL)-THIAZOLIDIN-4-ONE", "inchikey": "JWXUCBMYUIXWKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H38FN9O4S/c1-25-21-35(51)54-32-23-30(14-15-31(25)32)53-40-45-38(44-39(46-40)47(2)3)43-28-10-12-29(13-11-28)50-36(52)33(55-37(50)26-7-6-8-27(41)22-26)24-48-17-19-49(20-18-48)34-9-4-5-16-42-34/h4-16,21-23,33,37H,17-20,24H2,1-3H3,(H,43,44,45,46)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SC(CN4CCN(CC4)c5ccccn5)C3=O)c6cccc(F)c6)nc(Oc7ccc8C(=CC(=O)Oc8c7)C)n1"}, {"compound_id": 3457095, "pref_name": "2-(4-CHLOROPHENYL)-5-MORPHOLINO-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "PFGBJOLVUVDTPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN2OS2/c16-13-3-1-12(2-4-13)15(11-17)20-9-14(10-21-15)18-5-7-19-8-6-18/h1-4,14H,5-10H2", "smiles": "Clc1ccc(cc1)C2(SCC(CS2)N3CCOCC3)C#N"}, {"compound_id": 3241145, "pref_name": "MYRISTYL PCA", "inchikey": "PMWMXMYOKCFDIB-KRWDZBQOSA-N", "inchi": "InChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-19(22)17-14-15-18(21)20-17/h17H,2-16H2,1H3,(H,20,21)/t17-/m0/s1", "smiles": "CCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1"}, {"compound_id": 3201836, "pref_name": "N-NITROSODIMETHYLAMINE", "inchikey": "UMFJAHHVKNCGLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3", "smiles": "CN(C)N=O"}, {"compound_id": 3239893, "pref_name": "2,5-DIMETHOXYBENZOYL CHLORIDE", "inchikey": "YARKPRSRXZGKNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO3/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3", "smiles": "COc1cc(C(=O)Cl)c(OC)cc1"}, {"compound_id": 3252529, "pref_name": "6-(2-(4-(1H-INDOL-3-YL)PIPERIDIN-1-YL)ETHYL)-3,7-DIMETHYL-5H-THIAZOLO(3,2-A)PYRIMIDIN-5-ONE", "inchikey": "SZNOIYDSLZNPKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N4OS/c1-15-14-29-23-25-16(2)18(22(28)27(15)23)9-12-26-10-7-17(8-11-26)20-13-24-21-6-4-3-5-19(20)21/h3-6,13-14,17,24H,7-12H2,1-2H3", "smiles": "Cc1csc2nc(C)c(CCN3CCC(CC3)c3c[nH]c4ccccc34)c(=O)n12"}, {"compound_id": 3245330, "pref_name": "(2-TERT-BUTOXY-2-OXOETHYL)(TRIPHENYL)PHOSPHANIUM CHLORIDE", "inchikey": "PWEGQXPODNSKMU-UHFFFAOYSA-M", "inchi": "InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1", "smiles": "[Cl-].CC(C)(C)OC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3456797, "pref_name": "2-METHOXY-5-O-TOLYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "NDQNNXASJZGBFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14NO2PS/c1-8-5-3-4-6-9(8)10-7-11-14(15,12-2)13-10/h3-6,10H,7H2,1-2H3,(H,11,15)", "smiles": "COP1(=S)NCC(O1)c2ccccc2C"}, {"compound_id": 3261214, "pref_name": "4-ANDROSTENE-3,17-DIONE", "inchikey": "AEMFNILZOJDQLW-QAGGRKNESA-N", "inchi": "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O"}, {"compound_id": 3228009, "pref_name": "(2E,6E)-2,6-OCTADIENAL", "inchikey": "CBXNRMOWVZUZQA-BLWKUPHCSA-N", "inchi": "InChI=1/C8H12O/c1-2-3-4-5-6-7-8-9/h2-3,6-8H,4-5H2,1H3", "smiles": "O=CC=CCCC=CC"}, {"compound_id": 3431464, "pref_name": "RAC-DICHLORPROP", "inchikey": "MZHCENGPTKEIGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)", "smiles": "CC(Oc1ccc(Cl)cc1Cl)C(=O)O"}, {"compound_id": 3437430, "pref_name": "BUTAN-2-YL 2-[4-(2-METHYLPROPYL)PHENYL]PROPANOATE", "inchikey": "KJVVABVZXDOCQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-6-13(4)19-17(18)14(5)16-9-7-15(8-10-16)11-12(2)3/h7-10,12-14H,6,11H2,1-5H3", "smiles": "CCC(C)OC(=O)C(C)c1ccc(CC(C)C)cc1"}, {"compound_id": 3456353, "pref_name": "2-(2-(4-METHYL-2-OXO-3-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL)PROPAN-2-YL)BENZO[D]THIAZOLE-5-CARBOXYLIC ACID", "inchikey": "DTVRWEDMZLSGRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O3S/c1-13-12-24(19(25)18(13)14-7-5-4-6-8-14)22(2,3)21-23-16-11-15(20(26)27)9-10-17(16)28-21/h4-11H,12H2,1-3H3,(H,26,27)", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3cc(ccc3s2)C(=O)O)c4ccccc4"}, {"compound_id": 3227985, "pref_name": "2-[(4-CHLORO-2-NITROPHENYL)AZO]-3-OXO-N-PHENYLBUTYRAMIDE", "inchikey": "KBNQUAQMTGZQGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13ClN4O4/c1-10(22)15(16(23)18-12-5-3-2-4-6-12)20-19-13-8-7-11(17)9-14(13)21(24)25/h2-9,15H,1H3,(H,18,23)", "smiles": "O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(Cl)C=C2[N+](=O)[O-])C(=O)C"}, {"compound_id": 3218859, "pref_name": "2-METHYLPROPYL FURAN-3-PROPIONATE", "inchikey": "FDUJDSSSKYHAHB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O3/c1-9(2)7-14-11(12)4-3-10-5-6-13-8-10/h5-6,8-9H,3-4,7H2,1-2H3", "smiles": "O=C(OCC(C)C)CCC1=COC=C1"}, {"compound_id": 3219652, "pref_name": "4-AMINOBENZO-2,1,3-THIADIAZOLE", "inchikey": "DRLGIZIAMHIQHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N3S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2", "smiles": "Nc1cccc2nsnc12"}, {"compound_id": 3428286, "pref_name": "2-(PYRIDIN-3-YLMETHYL)NAPHTHALEN-1-OL ", "inchikey": "OFHSFXQHQJBJKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO/c18-16-14(10-12-4-3-9-17-11-12)8-7-13-5-1-2-6-15(13)16/h1-9,11,18H,10H2", "smiles": "Oc1c(Cc2cccnc2)ccc3ccccc13"}, {"compound_id": 3225074, "pref_name": "BIETAMIVERIN", "inchikey": "JGTJANXYSNVLMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H30N2O2/c1-3-20(4-2)15-16-23-19(22)18(17-11-7-5-8-12-17)21-13-9-6-10-14-21/h5,7-8,11-12,18H,3-4,6,9-10,13-16H2,1-2H3", "smiles": "O=C(OCCN(CC)CC)C(C=1C=CC=CC1)N2CCCCC2"}, {"compound_id": 3434516, "pref_name": "2BETA-(2-MERCAPTOETHYLTHIO)CLOVAN-9ALPHA-OL", "inchikey": "JXVBVQRDVDIWFE-AUOOEQCUSA-N", "inchi": "InChI=1S/C17H30OS2/c1-15(2)10-14(20-9-8-19)17-7-5-13(18)16(3,11-17)6-4-12(15)17/h12-14,18-19H,4-11H2,1-3H3/t12-,13+,14-,16-,17-/m0/s1", "smiles": "CC1(C)C[C@H](SCCS)[C@]23CC[C@@H](O)[C@@](C)(CC[C@@H]12)C3"}, {"compound_id": 3257744, "pref_name": "NONAPERONE", "inchikey": "MQUXDPJVXLTYED-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24FNO/c19-17-9-7-16(8-10-17)18(21)2-1-11-20-12-14-3-4-15(13-20)6-5-14/h7-10,14-15H,1-6,11-13H2", "smiles": "Fc1ccc(cc1)C(=O)CCCN2CC3CCC(CC3)C2"}, {"compound_id": 3207320, "pref_name": "POTASSIUM 4-[[4-[BENZYLAMINO]PHENYL]AZO]BENZENESULPHONATE", "inchikey": "HHGSSTKRFXJDCV-UHFFFAOYSA-M", "inchi": "InChI=1/C19H17N3O3S.K/c23-26(24,25)19-12-10-18(11-13-19)22-21-17-8-6-16(7-9-17)20-14-15-4-2-1-3-5-15;/h1-13,20H,14H2,(H,23,24,25);/q;+1/p-1", "smiles": "[K+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(C=C2)NCC=3C=CC=CC3)C=C1"}, {"compound_id": 3238486, "pref_name": "SODIO(ETHYL)[4-[[4-(ETHYLAMINO)PHENYL][4-[ETHYL(3-SULPHONATOBENZYL)AMINO]PHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE](3-SULPHONATOBENZYL)AMMONIUM", "inchikey": "ZUPJDRQBTZAVQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H43N3O6S2/c1-4-40-34-17-15-33(16-18-34)38-23-14-32(26-39(38)50(46,47)48)28-42(6-3)36-21-12-30(13-22-36)24-29-10-19-35(20-11-29)41(5-2)27-31-8-7-9-37(25-31)49(43,44)45/h7-23,25-26,40H,4-6,24,27-28H2,1-3H3,(H,43,44,45)(H,46,47,48)", "smiles": "[Na+].CCNc1ccc(cc1)c2ccc(CN(CC)c3ccc([CH+]c4ccc(cc4)N(CC)Cc5cccc(c5)[S]([O-])(=O)=O)cc3)cc2[S]([O-])(=O)=O"}, {"compound_id": 3441955, "pref_name": "N'-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYL-N-(PHENOXYTHIO)BENZOHYDRAZIDE", "inchikey": "AGABRYVTPSHODU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32N2O3S/c1-7-22-13-15-23(16-14-22)26(31)29(28(4,5)6)30(34-33-25-11-9-8-10-12-25)27(32)24-18-20(2)17-21(3)19-24/h8-19H,7H2,1-6H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2ccccc2)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3209174, "pref_name": "CANDICIDIN D, 40-DEMETHYL-3,7-DIDEOXO-3,7-DIHYDROXY-N47-METHYL-5-OXO-, METHYL ESTER, CYCLIC 15,19-HEMIACETAL", "inchikey": "GVEVTKSEPQUIJA-AKZXFYOWSA-N", "inchi": "InChI=1S/C60H88N2O19/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-48(79-59-56(74)54(61)55(73)38(3)78-59)33-51-53(58(75)77-5)50(71)35-60(76,81-51)34-47(69)30-45(67)28-43(65)26-42(64)27-44(66)29-46(68)32-52(72)80-57(36)37(2)20-25-41(63)31-49(70)39-21-23-40(62-4)24-22-39/h6-19,21-24,36-38,41-43,45-48,50-51,53-57,59,62-65,67-69,71,73-74,76H,20,25-35,61H2,1-5H3/t36?,37?,38-,41?,42?,43?,45?,46?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59+,60?/m1/s1", "smiles": "CNc1ccc(cc1)C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)C=C/C=CC=C/C=CC=C/C=CC=C/C2C)O3)C(=O)OC"}, {"compound_id": 3444651, "pref_name": "4-(5-(2-NITROPHENYL)-4H-1,2,4-TRIAZOL-3-YL)PYRIDINE", "inchikey": "YFJIQBQBJSCLSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N5O2/c19-18(20)11-4-2-1-3-10(11)13-15-12(16-17-13)9-5-7-14-8-6-9/h1-8H,(H,15,16,17)", "smiles": "[O-][N+](=O)c1ccccc1c2nnc([nH]2)c3ccncc3"}, {"compound_id": 3439224, "pref_name": "7-(4-DIMETHYLAMINO-6-{4-[(4-FLUORO-BENZYLIDENE)-AMINO]-PHENYLAMINO}-[1,3,5]TRIAZIN-2-YLOXY)-4-METHYL-CHROMEN-2-ONE", "inchikey": "WFUZYTDLSMHHOC-OKCVXOCRSA-N", "inchi": "InChI=1S/C28H23FN6O3/c1-17-14-25(36)38-24-15-22(12-13-23(17)24)37-28-33-26(32-27(34-28)35(2)3)31-21-10-8-20(9-11-21)30-16-18-4-6-19(29)7-5-18/h4-16H,1-3H3,(H,31,32,33,34)/b30-16+", "smiles": "CN(C)c1nc(Nc2ccc(cc2)\\N=C\\c3ccc(F)cc3)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n1"}, {"compound_id": 3209442, "pref_name": "HYDROXY-CLOTIAZEPAM", "inchikey": "PVDJJNSOPTZFFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2O2S/c1-9(20)13-7-11-15(10-5-3-4-6-12(10)17)18-8-14(21)19(2)16(11)22-13/h3-7,9,20H,8H2,1-2H3", "smiles": "CC(c1cc2C(=NCC(=O)N(C)c2s1)c1ccccc1Cl)O"}, {"compound_id": 3224001, "pref_name": "FOLICANTHINE", "inchikey": "UEOHDZULNTUKEK-ZJZGAYNASA-N", "smiles": "CN1CC[C@]2([C@@H]1N(C3=CC=CC=C32)C)[C@]45CCN([C@H]4N(C6=CC=CC=C56)C)C"}, {"compound_id": 2320040, "pref_name": "BESIGLIPTIN TOSYLATE", "inchikey": "WWRKIQZKFGMESZ-SFUJAXRZSA-N", "inchi": "InChI=1S/C18H28FN5O2/c1-18(21-8-16(25)24-11-14(19)4-15(24)7-20)5-12-9-23(10-13(12)6-18)17(26)22(2)3/h12-15,21H,4-6,8-11H2,1-3H3/t12-,13+,14-,15-,18+/m0/s1", "smiles": "CN(C)C(=O)N1C[C@@H]2C[C@@](C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@@H]2C1"}, {"compound_id": 3223339, "pref_name": "SODIUM [2S-[2A,5A,6\u00df(S*)]]-6-(AZIDOPHENYLACETAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE", "inchikey": "NVOSZLBVEDRLNS-UWFZAAFLSA-O", "inchi": "InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14,17H,1-2H3,(H-,18,22,24,25)/p+1/t9?,10-,11+,14-/m1/s1", "smiles": "[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)C(N=[N+]=[N-])c3ccccc3)C(=O)N2[C@H]1C([O-])=O"}, {"compound_id": 3438473, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 2-NITROBENZOATE", "inchikey": "FFSOCEBMSRQRFC-DVOMOZLQSA-N", "inchi": "InChI=1S/C17H23NO4/c1-11(2)13-9-8-12(3)10-16(13)22-17(19)14-6-4-5-7-15(14)18(20)21/h4-7,11-13,16H,8-10H2,1-3H3/t12-,13+,16-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccccc2[N+](=O)[O-]"}, {"compound_id": 3245966, "pref_name": "S-[1-METHYL-1-(4-METHYL-2-OXO-3-CYCLOHEXEN-1-YL)ETHYL] ETHANETHIOATE", "inchikey": "PMKLUARZKYGSOG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h7,10H,5-6H2,1-4H3", "smiles": "O=C(SC(C)(C)C1C(=O)C=C(C)CC1)C"}, {"compound_id": 3236715, "pref_name": "SODIUM 8-AMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "XKIMJXDZKINLLY-UHFFFAOYSA-M", "inchi": "InChI=1/C14H9NO5S.Na/c15-11-3-1-2-9-12(11)14(17)10-6-7(21(18,19)20)4-5-8(10)13(9)16;/h1-6H,15H2,(H,18,19,20);/q;+1/p-1", "smiles": "[Na+].O=C1C2=CC=C(C=C2C(=O)C=3C(N)=CC=CC13)S(=O)(=O)[O-]"}, {"compound_id": 3206805, "pref_name": "BENZAMIDE, N,N'-(9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-1,5-ANTHRACENEDIYL)BIS-(9CI)", "inchikey": "GLIQRROTAUIWKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18N2O5/c31-21-15-14-20(30-28(35)17-10-5-2-6-11-17)23-24(21)26(33)22-18(25(23)32)12-7-13-19(22)29-27(34)16-8-3-1-4-9-16/h1-15,31H,(H,29,34)(H,30,35)", "smiles": "Oc1c2C(=O)c3c(NC(=O)c4ccccc4)cccc3C(=O)c2c(NC(=O)c2ccccc2)cc1"}, {"compound_id": 3261326, "pref_name": "3,4,5,6,6-PENTAMETHYLHEPT-3-EN-2-ONE", "inchikey": "IXIYWQIFBRZMNR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h10H,1-7H3", "smiles": "CC(=C(C)C(C)C(C)(C)C)C(C)=O"}, {"compound_id": 3250520, "pref_name": "1-PENTABROMOPHENOXY-2-TETRABROMOPHENOXYETHANE", "inchikey": "GFUDECFZQUUKCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H5Br9O2/c15-4-3-5(7(17)8(18)6(4)16)24-1-2-25-14-12(22)10(20)9(19)11(21)13(14)23/h3H,1-2H2", "smiles": "Brc1c(Br)c(Br)c(Br)c(OCCOc2c(Br)c(Br)c(Br)c(Br)c2Br)c1"}, {"compound_id": 3436638, "pref_name": "1-{5-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-3(P-FLUOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL}ETHANONE", "inchikey": "QUHKZSAOAMETNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15Cl2FN2O2/c1-12(27)26-19(11-18(25-26)13-2-5-15(24)6-3-13)21-9-8-20(28-21)14-4-7-16(22)17(23)10-14/h2-10,19H,11H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2oc(cc2)c3ccc(Cl)c(Cl)c3)c4ccc(F)cc4"}, {"compound_id": 3232798, "pref_name": "1,3-DIOXOLAN-4-YLMETHANOL", "inchikey": "BOHGAOWOIJMTPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8O3/c5-1-4-2-6-3-7-4/h4-5H,1-3H2", "smiles": "OCC1OCOC1"}, {"compound_id": 3206137, "pref_name": "[4-[(2-CHLOROPHENYL)[4-(DIETHYLAMINO)PHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]DIETHYLAMMONIUM CHLORIDE", "inchikey": "BYEFPVHXDRKQAC-UHFFFAOYSA-M", "inchi": "InChI=1/C27H32ClN2.ClH/c1-5-29(6-2)23-17-13-21(14-18-23)27(25-11-9-10-12-26(25)28)22-15-19-24(20-16-22)30(7-3)8-4;/h9-20H,5-8H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC=1C=CC=CC1C(C2=CC=C(C=C2)N(CC)CC)=C3C=CC(C=C3)=[N+](CC)CC"}, {"compound_id": 3228531, "pref_name": "1-BROMOOCTANE", "inchikey": "VMKOFRJSULQZRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3", "smiles": "CCCCCCCCBr"}, {"compound_id": 3202424, "pref_name": "RAMCICLANE", "inchikey": "XAZVHBVUJRRLHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33NO/c1-19(2)18-11-12-20(19,3)21(16-18,23-14-13-22(4)5)15-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3", "smiles": "CN(C)CCOC1(CC2CCC1(C)C2(C)C)Cc3ccccc3"}, {"compound_id": 3216193, "pref_name": "[TRANS(TRANS)]-4-PROPYLCYCLOHEXYL 4-(4-ETHYLCYCLOHEXYL)BENZOATE", "inchikey": "HDTDVUVMQFJBQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H36O2/c1-3-5-19-8-16-23(17-9-19)26-24(25)22-14-12-21(13-15-22)20-10-6-18(4-2)7-11-20/h12-15,18-20,23H,3-11,16-17H2,1-2H3", "smiles": "CCCC1CCC(CC1)OC(=O)c2ccc(cc2)C3CCC(CC)CC3"}, {"compound_id": 3428014, "pref_name": "3-(4-BENZYLPIPERAZIN-1-YL)-N-(2-NITROPHENYL)PROPANAMIDE ", "inchikey": "LUKLOWUCWSGLSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4O3/c25-20(21-18-8-4-5-9-19(18)24(26)27)10-11-22-12-14-23(15-13-22)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,21,25)", "smiles": "[O-][N+](=O)c1ccccc1NC(=O)CCN2CCN(Cc3ccccc3)CC2"}, {"compound_id": 3446717, "pref_name": "2-(4-FLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-5-TRIMETHYLSILYL-2-PENTANOL", "inchikey": "LEWAVQKAJLLIRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24FN3OSi/c1-22(2,3)10-4-9-16(21,11-20-13-18-12-19-20)14-5-7-15(17)8-6-14/h5-8,12-13,21H,4,9-11H2,1-3H3", "smiles": "C[Si](C)(C)CCCC(O)(Cn1cncn1)c2ccc(F)cc2"}, {"compound_id": 3430766, "pref_name": "2-(4-NITROPHENYL)-1H-BENZIMIDAZOLE ", "inchikey": "TVNHSLVVOOKWHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N3O2/c17-16(18)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)15-13/h1-8H,(H,14,15)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nc3ccccc3[nH]2"}, {"compound_id": 3228524, "pref_name": "2-[(3-METHYLBUT-3-ENYL)THIO]ETHANOL", "inchikey": "YQJTVQUVTCIFDD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14OS/c1-7(2)3-5-9-6-4-8/h8H,1,3-6H2,2H3", "smiles": "OCCSCCC(=C)C"}, {"compound_id": 3256809, "pref_name": "PRETAZETTINE", "inchikey": "KLJOYDMUWKSYBP-YNBLHMCPSA-N", "smiles": "CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4[C@@H](O2)O)OCO5"}, {"compound_id": 3223957, "pref_name": "SODIUM PHOSPHOALUMINATE", "inchikey": "JAOGTTWXBMDODU-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.2Na.H3O4P.O/c;;;1-5(2,3)4;/h;;;(H3,1,2,3,4);/q+3;;;;/p-3", "smiles": "[O].[O-]P(=O)([O-])[O-].[Na].[Na].[Al+3]"}, {"compound_id": 2319726, "pref_name": "BENZYLTHIOURACIL", "inchikey": "PNXBXCRWXNESOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)", "smiles": "Oc1cc(Cc2ccccc2)nc(S)n1"}, {"compound_id": 3192978, "pref_name": "5-NITRO-2-FURANMETHANEDIOL DIACETATE", "inchikey": "HSXKWKJCZNRMJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3", "smiles": "CC(=O)OC(OC(C)=O)c1ccc(o1)[N+]([O-])=O"}, {"compound_id": 3261024, "pref_name": "POTASSIUM 5-[(1-ETHYLPYRROLIDIN-2-YLIDENE)ETHYLIDENE]-4-OXO-2-THIOXOTHIAZOLIDIN-3-ETHANESULPHONATE", "inchikey": "YNQPEDOIJUXVKJ-UHFFFAOYSA-M", "inchi": "InChI=1/C13H18N2O4S3.K/c1-2-14-7-3-4-10(14)5-6-11-12(16)15(13(20)21-11)8-9-22(17,18)19;/h5-6H,2-4,7-9H2,1H3,(H,17,18,19);/q;+1/p-1", "smiles": "[K+].O=C1C(SC(=S)N1CCS(=O)(=O)[O-])=CC=C2N(CC)CCC2"}, {"compound_id": 3221123, "pref_name": "[1,1'-BIPHENYL]TRIOL", "inchikey": "IVQGJZCJWJVSJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,13-15H", "smiles": "Oc1cc(cc(O)c1O)c2ccccc2"}, {"compound_id": 3200614, "pref_name": "2-BUTOXYETHYL 2-CHLOROPROPIONATE", "inchikey": "XRATVFQSBIVRAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17ClO3/c1-3-4-5-12-6-7-13-9(11)8(2)10/h8H,3-7H2,1-2H3", "smiles": "O=C(OCCOCCCC)C(Cl)C"}, {"compound_id": 3454647, "pref_name": "4-(4-BROMOPHENYL)-1,2-TRIMETHYLENE-1,2,4-TRIAZOLIDINE-3,5-DITHIONE ", "inchikey": "CMSFZVSAFKVXCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10BrN3S2/c12-8-2-4-9(5-3-8)15-10(16)13-6-1-7-14(13)11(15)17/h2-5H,1,6-7H2", "smiles": "Brc1ccc(cc1)N2C(=S)N3CCCN3C2=S"}, {"compound_id": 3446261, "pref_name": "2-(4-(2-AMINO-6-(4-NITROPHENYL)PYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE5,5-DIOXIDE", "inchikey": "XRQHOUPCMHGCST-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21N7O4S/c1-16-26-25(21-5-3-4-6-24(21)39(37,38)32(26)2)31-33(16)19-11-7-17(8-12-19)22-15-23(30-27(28)29-22)18-9-13-20(14-10-18)34(35)36/h3-15H,1-2H3,(H2,28,29,30)", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)c5cc(nc(N)n5)c6ccc(cc6)[N+](=O)[O-]"}, {"compound_id": 3250454, "pref_name": "MERCURY, PHENYL(PHENYLDIAZENECARBOTHIOIC ACID 2-PHENYLHYDRAZIDATO)-", "inchikey": "JPMZBSLQMCNYBF-VAVVNVGZSA-M", "inchi": "InChI=1S/C13H12N4S.C6H5.Hg/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12;1-2-4-6-5-3-1;/h1-10,13,18H;1-5H;/q;;+1/p-1/b16-14+,17-15?;;", "smiles": "N(N=C(S[Hg]c1ccccc1)N=Nc2ccccc2)c3ccccc3"}, {"compound_id": 3202395, "pref_name": "KR-33028", "inchikey": "WGKIDCRTLNUROQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N4OS/c12-5-6-2-1-3-8-7(6)4-9(17-8)10(16)15-11(13)14/h1-4H,(H4,13,14,15,16)", "smiles": "c1cc(C#N)c2cc(C(=O)NC(=N)N)sc2c1"}, {"compound_id": 3235217, "pref_name": "2(OR 3)-METHYLBUTYL 3,7-DIMETHYL-2,6-OCTADIENOATE", "inchikey": "DGOYPHRUQAIQOC-GXDHUFHOSA-N", "inchi": "InChI=1S/C15H26O2/c1-6-13(4)11-17-15(16)10-14(5)9-7-8-12(2)3/h8,10,13H,6-7,9,11H2,1-5H3/b14-10+", "smiles": "CCC(C)COC(=O)/C=C(C)/CCC=C(C)C"}, {"compound_id": 3451154, "pref_name": "1-[3-METHYL-2-(2-METHOXYPHENYLDIAZENYL)-2H-AZIREN-2-YL]ETHANONE", "inchikey": "ZGTCEOHETOQIMH-CCEZHUSRSA-N", "inchi": "InChI=1S/C12H13N3O2/c1-8-12(13-8,9(2)16)15-14-10-6-4-5-7-11(10)17-3/h4-7H,1-3H3/b15-14+", "smiles": "COc1ccccc1N=NC2(N=C2C)C(=O)C"}, {"compound_id": 3253594, "pref_name": "(Z)-11-HEXADECENAL", "inchikey": "AMTITFMUKRZZEE-WAYWQWQTSA-N", "inchi": "InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3/b6-5-", "smiles": "CCCC/C=CCCCCCCCCCC=O"}, {"compound_id": 3259766, "pref_name": "TETRASODIUM 4-AMINO-5-HYDROXY-3,6-BIS[[4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "HFIYIRIMGZMCPC-UHFFFAOYSA-J", "inchi": "InChI=1/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-])C3N)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3218054, "pref_name": "1H,6H-PERFLUOROHEXANE", "inchikey": "UYDBQWIWVMBDME-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2F12/c7-1(8)3(11,12)5(15,16)6(17,18)4(13,14)2(9)10/h1-2H", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3451634, "pref_name": "TAXUSABIETANE C", "inchikey": "IHDSUQHVZZRGGR-DXIQSLLYSA-N", "inchi": "InChI=1S/C22H26O6/c1-10(2)11-9-12-14(17(27-6)16(11)26-5)22-8-7-13(23)21(3,4)19(22)18(15(12)24)28-20(22)25/h9-10,18-19H,7-8H2,1-6H3/t18-,19+,22+/m1/s1", "smiles": "COc1c(OC)c2c(cc1C(C)C)C(=O)[C@H]3OC(=O)[C@@]24CCC(=O)C(C)(C)[C@H]34"}, {"compound_id": 3455705, "pref_name": "(E)-2-(2-((6-CHLOROPYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "RRJBTQBSZKXYJL-HMMYKYKNSA-N", "inchi": "InChI=1S/C16H16ClN3O3/c1-18-16(21)15(20-22-2)12-7-4-3-6-11(12)10-23-14-9-5-8-13(17)19-14/h3-9H,10H2,1-2H3,(H,18,21)/b20-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(Cl)n2"}, {"compound_id": 3226337, "pref_name": "KETONE, INDOL-1-YL ETHYL", "inchikey": "XBYKGSPCVQTMGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO/c1-2-11(13)12-8-7-9-5-3-4-6-10(9)12/h3-8H,2H2,1H3", "smiles": "CCC(=O)n1ccc2c1cccc2"}, {"compound_id": 3248790, "pref_name": "AMINOUNDECANOIC ACID", "inchikey": "HASUJDLTAYUWCO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H23NO2/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)", "smiles": "O=C(O)C(N)CCCCCCCCC"}, {"compound_id": 3225783, "pref_name": "BENZYL 3-THIENYLACETATE", "inchikey": "AFYCAIBLAZNEIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12O2S/c14-13(8-12-6-7-16-10-12)15-9-11-4-2-1-3-5-11/h1-7,10H,8-9H2", "smiles": "O=C(OCC=1C=CC=CC1)CC2=CSC=C2"}, {"compound_id": 3437336, "pref_name": "3-METHYL-2-O-TOLYL-4H-CHROMEN-4-ONE", "inchikey": "NAZYCPKTDSLOQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O2/c1-11-7-3-4-8-13(11)17-12(2)16(18)14-9-5-6-10-15(14)19-17/h3-10H,1-2H3", "smiles": "CC1=C(Oc2ccccc2C1=O)c3ccccc3C"}, {"compound_id": 3197655, "pref_name": "BUTANE-2,3-DIYL DIACETATE", "inchikey": "VVSAAKSQXNXBML-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O4/c1-5(11-7(3)9)6(2)12-8(4)10/h5-6H,1-4H3", "smiles": "O=C(OC(C)C(OC(=O)C)C)C"}, {"compound_id": 3219532, "pref_name": "ISONICOTINALDEHYDE OXIME 1-OXIDE", "inchikey": "FKBCBLAWZJRHSP-FNORWQNLSA-N", "inchi": "InChI=1/C6H6N2O2/c9-7-5-6-1-3-8(10)4-2-6/h1-5,9H", "smiles": "[O-][N+]1=CC=C(C=NO)C=C1"}, {"compound_id": 3252214, "pref_name": "(Z)-DODEC-3-ENYL-1-(1-OXOOCTADEC-9-ENYL)PYRROLIDINE-2,5-DIONE", "inchikey": "XCVURMXOQZJOGJ-MSUUIHNZSA-N", "inchi": "InChI=1S/C34H59NO3/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32(36)35-33(37)30-31(34(35)38)28-26-24-22-20-14-12-10-8-6-4-2/h16-17,30H,3-15,18-29H2,1-2H3/b17-16-", "smiles": "CCCCCCCCCCCCC1=CC(=O)N(C(=O)CCCCCCCC=C/CCCCCCCC)C1=O"}, {"compound_id": 3434296, "pref_name": "(E/Z)-13-(2-(2,4-DICHLOROPHENOXY)PROPANOYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "BSPYQLNUJBEVRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33Cl2NO5/c1-18(31-22-15-14-19(25)17-21(22)26)24(29)32-27-20-11-8-6-4-2-3-5-7-9-13-23(28)30-16-10-12-20/h14-15,17-18H,2-13,16H2,1H3", "smiles": "CC(Oc1ccc(Cl)cc1Cl)C(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3123107, "pref_name": "NP-10679", "inchikey": "QJKYLYXHWSCZQT-LJQANCHMSA-N", "inchi": "InChI=1S/C23H26F3N3O3/c24-23(25,26)17-2-4-18(5-3-17)29-11-9-28(10-12-29)14-19(30)15-32-20-6-7-21-16(13-20)1-8-22(31)27-21/h2-7,13,19,30H,1,8-12,14-15H2,(H,27,31)/t19-/m1/s1", "smiles": "O=C1CCc2cc(OC[C@H](O)CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2N1"}, {"compound_id": 3214696, "pref_name": "2-PROPENOIC ACID, 2-[ETHYL[(PENTADECAFLUOROHEPTYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "IIEYFHNUKYSWAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F15NO4S/c1-3-7(31)34-6-5-30(4-2)35(32,33)14(28,29)12(23,24)10(19,20)8(15,16)9(17,18)11(21,22)13(25,26)27/h3H,1,4-6H2,2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C=C)C"}, {"compound_id": 3448850, "pref_name": "(2R,3S,3AS,9BR)-3-(2-CHLOROBENZYLOXY)-2-ETHYL-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "HQIVWBJNNFRRJJ-ZRNYENFQSA-N", "inchi": "InChI=1S/C20H21ClO3/c1-2-17-19(22-12-14-8-4-6-10-16(14)21)20-18(24-17)15-9-5-3-7-13(15)11-23-20/h3-10,17-20H,2,11-12H2,1H3/t17-,18-,19+,20+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OCc4ccccc4Cl"}, {"compound_id": 3259208, "pref_name": "8-H-PERFLUOROOCTANOIC ACID", "inchikey": "AEBAYKKLSQLBDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2F14O2/c9-1(10)3(11,12)5(15,16)7(19,20)8(21,22)6(17,18)4(13,14)2(23)24/h1H,(H,23,24)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3255905, "pref_name": "4-((2-AMINOPHENYL)METHYL)-2,6-DIISOPROPYLANILINE", "inchikey": "NJYVLDXNVZXOJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2/c1-12(2)16-10-14(11-17(13(3)4)19(16)21)9-15-7-5-6-8-18(15)20/h5-8,10-13H,9,20-21H2,1-4H3", "smiles": "CC(C)c1cc(Cc2c(N)cccc2)cc(C(C)C)c1N"}, {"compound_id": 3211314, "pref_name": "IMIDAZOLE-1-ACETIC ACID", "inchikey": "QAFBDRSXXHEXGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)", "smiles": "OC(=O)Cn1ccnc1"}, {"compound_id": 3195934, "pref_name": "TETRASODIUM 1,1'-[[[4',4'''-AZOBIS[1,1'-BIPHENYL]-4,4''-DIYL]DICARBONYL]DIAMINO]BIS(ANTHRACENE-9,10-DIYL) TETRASULPHATE", "inchikey": "DPRRSQNANAGHBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H40N4O18S4/c59-51(55-43-23-11-21-41-45(43)49(75-79(67,68)69)39-19-9-7-17-37(39)47(41)73-77(61,62)63)53(29-25-35(26-30-53)33-13-3-1-4-14-33)57-58-54(31-27-36(28-32-54)34-15-5-2-6-16-34)52(60)56-44-24-12-22-42-46(44)50(76-80(70,71)72)40-20-10-8-18-38(40)48(42)74-78(64,65)66/h1-29,31H,30,32H2,(H,55,59)(H,56,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)", "smiles": "[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)Oc1c2ccccc2c(O[S]([O-])(=O)=O)c3c(NC(=O)C4(CC=C(C=C4)c5ccccc5)N=NC6(CC=C(C=C6)c7ccccc7)C(=O)Nc8cccc9c(O[S]([O-])(=O)=O)c%10ccccc%10c(O[S]([O-])(=O)=O)c89)cccc13"}, {"compound_id": 3442594, "pref_name": "(Z)-METHYL 4-((5-((3-(4-AMINOBENZYL)-1-BUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-2-BUTYL-1H-IMIDAZOL-1-YL)METHYL)BENZOATE", "inchikey": "JUQNWJYDLWIJIH-IMRQLAEWSA-N", "inchi": "InChI=1S/C31H37N5O4/c1-4-6-8-28-33-19-26(35(28)20-22-9-13-24(14-10-22)30(38)40-3)18-27-29(37)34(17-7-5-2)31(39)36(27)21-23-11-15-25(32)16-12-23/h9-16,18-19H,4-8,17,20-21,32H2,1-3H3/b27-18-", "smiles": "CCCCN1C(=O)N(Cc2ccc(N)cc2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3431458, "pref_name": "N-(9-BENZYL-3-CARBOXYLCARBOLINE-1-YL)ETHYLASPARTIC ACID ", "inchikey": "PRBZMGJCQBYYAX-IBGZPJMESA-N", "inchi": "InChI=1S/C25H23N3O6/c29-22(30)13-19(24(31)32)26-11-10-18-23-17(12-20(27-18)25(33)34)16-8-4-5-9-21(16)28(23)14-15-6-2-1-3-7-15/h1-9,12,19,26H,10-11,13-14H2,(H,29,30)(H,31,32)(H,33,34)/t19-/m0/s1", "smiles": "OC(=O)C[C@H](NCCc1nc(cc2c3ccccc3n(Cc4ccccc4)c12)C(=O)O)C(=O)O"}, {"compound_id": 3236962, "pref_name": "1-PROPANAMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXOHEXADECYL)AMINO]-, INNER SALT", "inchikey": "OTKWLUKIHNEGIG-UHFFFAOYSA-O", "inchi": "InChI=1S/C23H46N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22(26)24-19-17-20-25(2,3)21-23(27)28/h4-21H2,1-3H3,(H-,24,26,27,28)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O"}, {"compound_id": 3214657, "pref_name": "N-(3-{1,1,1,5,5,5-HEXAMETHYL-3-[(TRIMETHYLSILYL)OXY]TRISILOXAN-3-YL}PROPYL)PROP-2-ENAMIDE", "inchikey": "VJUBAEVLVNBCON-UHFFFAOYSA-N", "smiles": "C[Si](O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)CCCNC(C=C)=O)(C)C"}, {"compound_id": 3459540, "pref_name": "3-(5-CHLORO-1-METHYL-1H-INDOL-3-YL)-N-((5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL)METHYL)PROPANAMIDE", "inchikey": "UXMIWRJRBXHXLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClF3N3O2/c1-29-12-13(18-8-15(23)3-6-20(18)29)2-7-21(30)28-11-14-10-27-19-5-4-16(9-17(14)19)31-22(24,25)26/h3-6,8-10,12,27H,2,7,11H2,1H3,(H,28,30)", "smiles": "Cn1cc(CCC(=O)NCc2c[nH]c3ccc(OC(F)(F)F)cc23)c4cc(Cl)ccc14"}, {"compound_id": 3210235, "pref_name": "2-CHLOROETHYLTRIPHENYLPHOSPHONIUM BROMIDE", "inchikey": "HETXOZDAMZALJQ-UHFFFAOYSA-M", "inchi": "InChI=1/C20H19ClP.BrH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H/q+1;/p-1", "smiles": "[Br-].ClCC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3236646, "pref_name": "(3AS,7R,10E,11AR)-3A,4,5,6,7,8,9,11A-OCTAHYDRO-7-HYDROXY-10-METHYL-3,6-BIS(METHYLENE)CYCLODECA[B]FURAN-2(3H)-ONE (ARTEMORIN)", "inchikey": "JNHKVMWTQCZYHK-CVZWCJCVSA-N", "inchi": "InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1", "smiles": "C/C/1=C[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)O)C(=C)C(=O)O2"}, {"compound_id": 3237023, "pref_name": "SUCCINYLDISALICYLIC ACID", "inchikey": "PREOBXYMXLETCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O8/c19-15(25-13-7-3-1-5-11(13)17(21)22)9-10-16(20)26-14-8-4-2-6-12(14)18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)", "smiles": "OC(=O)c1ccccc1OC(=O)CCC(=O)Oc1ccccc1C(=O)O"}, {"compound_id": 3217991, "pref_name": "1H,5H,11H-[1]BENZOPYRANO[6,7,8-IJ]QUINOLIZINE-10-CARBOXYLIC ACID, 2,3,6,7-TETRAHYDRO-11-OXO-, ETHYL ESTER", "inchikey": "VMJKUPWQKZFFCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO4/c1-2-22-17(20)14-10-12-9-11-5-3-7-19-8-4-6-13(15(11)19)16(12)23-18(14)21/h9-10H,2-8H2,1H3", "smiles": "CCOC(=O)c1cc2c(oc1=O)c1c3N(CCCc3c2)CCC1"}, {"compound_id": 3243067, "pref_name": "MENTHYL VALERATE", "inchikey": "LCJPVSLESAPYMK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-5-6-7-15(16)17-14-10-12(4)8-9-13(14)11(2)3/h11-14H,5-10H2,1-4H3", "smiles": "O=C(OC1CC(C)CCC1C(C)C)CCCC"}, {"compound_id": 3447237, "pref_name": "(+/-)-1,3-DIBENZYL-1-METHYL-2-NITRO-3-(TETRAHYDRO-3-FURYLMETHYL)GUANIDINE", "inchikey": "DMSLKBJYKDBYCQ-QURGRASLSA-N", "inchi": "InChI=1S/C21H26N4O3/c1-23(14-18-8-4-2-5-9-18)21(22-25(26)27)24(16-20-12-13-28-17-20)15-19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3/b22-21+", "smiles": "CN(Cc1ccccc1)\\C(=N/[N+](=O)[O-])\\N(CC2CCOC2)Cc3ccccc3"}, {"compound_id": 3431208, "pref_name": "BLASTICIDIN_S", "inchikey": "CXNPLSGKWMLZPZ-ZNIXKSQXSA-N", "inchi": "InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1", "smiles": "CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)C(=N)N"}, {"compound_id": 3204550, "pref_name": "MITOCLOMINE", "inchikey": "CLZXREZAEIUCGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19Cl2NO/c1-12-11-15(19(9-7-17)10-8-18)13-5-3-4-6-14(13)16(12)20-2/h3-6,11H,7-10H2,1-2H3", "smiles": "COc1c(C)cc(N(CCCl)CCCl)c2ccccc12"}, {"compound_id": 3215481, "pref_name": "1H-BENZIMIDAZOLE-2-ACETAMIDE", "inchikey": "STRDCKXOEFPOCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O/c10-8(13)5-9-11-6-3-1-2-4-7(6)12-9/h1-4H,5H2,(H2,10,13)(H,11,12)", "smiles": "NC(=O)Cc1nc2c([nH]1)cccc2"}, {"compound_id": 2324750, "pref_name": "BI 224436", "inchikey": "MIXIIJCBELCMCZ-VWLOTQADSA-N", "inchi": "InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1", "smiles": "Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O"}, {"compound_id": 3222429, "pref_name": "TRIETHYL[2-(ETHYLPHENYLAMINO)ETHYL]AMMONIUM CHLORIDE", "inchikey": "RWPLMDVCLOGKGX-UHFFFAOYSA-M", "inchi": "InChI=1/C16H29N2.ClH/c1-5-17(16-12-10-9-11-13-16)14-15-18(6-2,7-3)8-4;/h9-13H,5-8,14-15H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)N(CC)CC[N+](CC)(CC)CC"}, {"compound_id": 3260231, "pref_name": "N-(2-((2-((2-((2-AMINOETHYL)AMINO)ETHYL)AMINO)ETHYL)AMINO)ETHYL)HEXADECAN-1-AMIDE", "inchikey": "PEOXEUKZSKKSAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H53N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(30)29-23-22-28-21-20-27-19-18-26-17-16-25/h26-28H,2-23,25H2,1H3,(H,29,30)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCN"}, {"compound_id": 3202832, "pref_name": "3-ETHYL-2-[2-(N-PHENYLACETAMIDO)VINYL]BENZOXAZOLIUM P-TOLUENESULPHONATE", "inchikey": "CFVFENXFMHXVDS-UHFFFAOYSA-M", "inchi": "InChI=1/C19H19N2O2.C7H8O3S/c1-3-20-17-11-7-8-12-18(17)23-19(20)13-14-21(15(2)22)16-9-5-4-6-10-16;1-6-2-4-7(5-3-6)11(8,9)10/h4-14H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "CC[n+]1c(oc2ccccc12)C=CN(C(=O)C)c3ccccc3.Cc4ccc(cc4)S(=O)(=O)[O-]"}, {"compound_id": 3457350, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-2,5-DIMETHYL BENZENESULFONAMIDE", "inchikey": "DBMQZONBLOCUMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28FN3O5S/c1-16-3-4-17(2)21(15-16)34(31,32)27-19-9-11-24(12-10-19)22(29)28(23(30)26-24)13-14-33-20-7-5-18(25)6-8-20/h3-8,15,19,27H,9-14H2,1-2H3,(H,26,30)", "smiles": "Cc1ccc(C)c(c1)S(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc4ccc(F)cc4)C3=O"}, {"compound_id": 3232918, "pref_name": "2,2-BIS(4-AMINOPHENYL)HEXAFLUOROPROPANE", "inchikey": "BEKFRNOZJSYWKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F6N2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8H,22-23H2", "smiles": "Nc1ccc(cc1)C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3430690, "pref_name": "7-(2-(4-FLUOROPHENYL)-2-(HYDROXYIMINO)ETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "HAMDNLIOFJPNKY-QQTULTPQSA-N", "inchi": "InChI=1S/C23H16FNO4/c24-17-8-6-15(7-9-17)20(25-27)14-28-18-10-11-19-21(26)13-22(29-23(19)12-18)16-4-2-1-3-5-16/h1-13,27H,14H2/b25-20-", "smiles": "O\\N=C(\\COc1ccc2C(=O)C=C(Oc2c1)c3ccccc3)/c4ccc(F)cc4"}, {"compound_id": 3205453, "pref_name": "OMEGA-AMINOCAPRYLIC ACID", "inchikey": "UQXNEWQGGVUVQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)", "smiles": "NCCCCCCCC(=O)O"}, {"compound_id": 3437015, "pref_name": "5-BENZYLIDENE-2-(3-CHLORO-4-FLUOROPHENYLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "QVMJXASHPWVTDF-ZSOIEALJSA-N", "inchi": "InChI=1S/C16H10ClFN2OS/c17-12-9-11(6-7-13(12)18)19-16-20-15(21)14(22-16)8-10-4-2-1-3-5-10/h1-9H,(H,19,20,21)/b14-8-", "smiles": "Fc1ccc(cc1Cl)\\N=C\\2/NC(=O)\\C(=C\\c3ccccc3)\\S2"}, {"compound_id": 3231125, "pref_name": "ISOBUTYRIC ACID, MONOESTER WITH 2,2,4-TRIMETHYLPENTANE-1,3-DIOL", "inchikey": "DAFHKNAQFPVRKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3", "smiles": "CC(C)C(O)C(C)(C)COC(=O)C(C)C"}, {"compound_id": 2137875, "pref_name": "COTININE", "inchikey": "UIKROCXWUNQSPJ-VIFPVBQESA-N", "inchi": "InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1", "smiles": "CN1C(=O)CC[C@H]1c1cccnc1"}, {"compound_id": 3455029, "pref_name": "MACROCIDIN B", "inchikey": "VTJGYKOVEXOBKN-HSPYVXRJSA-N", "inchi": "InChI=1S/C20H23NO6/c1-10-14(22)6-7-15-16(27-15)9-26-12-4-2-11(3-5-12)8-13-19(24)17(18(10)23)20(25)21-13/h2-5,10,13-16,22-23H,6-9H2,1H3,(H,21,25)/b18-17-/t10-,13+,14?,15+,16+/m0/s1", "smiles": "C[C@H]1C(O)CC[C@H]2O[C@@H]2COc3ccc(C[C@H]4NC(=O)\\C(=C\\1/O)\\C4=O)cc3"}, {"compound_id": 3217102, "pref_name": "CHROMOCARB", "inchikey": "RVMGXWBCQGAWBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)", "smiles": "[O-]C(=O)c1cc(=O)c2c(o1)cccc2"}, {"compound_id": 3434352, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-(2,3-DIFLUOROPHENYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "AXLDGBWGAQYBEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17ClF2N6O3/c26-19-7-6-15(11-31-19)12-32-8-9-33-23(16-3-1-4-17(27)21(16)28)25(13-29,14-30)20(18-5-2-10-37-18)22(24(32)33)34(35)36/h1-7,10-11,20,23H,8-9,12H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4cccc(F)c4F)C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3459031, "pref_name": "2',3',4'-TRIMETHOXYACETOPHENONE-THIOSEMICARBAZONE", "inchikey": "MAUDBTSCSBAQQG-AUWJEWJLSA-N", "inchi": "InChI=1S/C12H17N3O3S/c1-7(14-15-12(13)19)8-5-9(16-2)11(18-4)10(6-8)17-3/h5-6H,1-4H3,(H3,13,15,19)/b14-7-", "smiles": "COc1cc(cc(OC)c1OC)\\C(=N/NC(=S)N)\\C"}, {"compound_id": 3256269, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, POLYMER WITH BUTYL 2-PROPENOATE, ETHYL 2-PROPENOATE AND METHYL 2-METHYL-2-PROPENOATE", "inchikey": "WROUWQQRXUBECT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h2-3H2,1H3,(H,6,7)", "smiles": "CCCCOC(=O)C=C.CCC(=C)C([O-])=O.COC(=O)C(C)=C.CC(=C)C(O)=O;CCC(=C)C(O)=O.COC(=O)C(C)=C.CC(=C)C(O)=O.C=Cc1ccccc1;CCC(=C)C(O)=O.CC(=C)C(O)=O.C=CCOC(=O)c1ccccc1C(=O)OCC=C;CCC(=C)C(O)=O.COC(=O)C(C)=C.NC(=O)C=C.OCNC(=O)C=C;CCCCOC(=O)C=C.CCC(=C)C(O)=O.CC(=C)C(O)=O;CCC(=C)C(O)=O"}, {"compound_id": 3248678, "pref_name": "ETHYL PICOLINATE", "inchikey": "FQYYIPZPELSLDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1ccccn1"}, {"compound_id": 3219500, "pref_name": "BENZOIC ACID, 2-[(CARBOXYMETHYL)AMINO]-", "inchikey": "PJUXPMVQAZLJEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)CNc1c(cccc1)C(=O)O"}, {"compound_id": 3230238, "pref_name": "ACETAMIDE, N-[5-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-[(6-BROMO-2-BENZOTHIAZOLYL)AZO]PHENYL]-", "inchikey": "VVDSYYZNKFUVAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24BrN5O5S/c1-14(30)25-21-13-18(29(8-10-33-15(2)31)9-11-34-16(3)32)5-7-19(21)27-28-23-26-20-6-4-17(24)12-22(20)35-23/h4-7,12-13H,8-11H2,1-3H3,(H,25,30)/b28-27+", "smiles": "CC(=O)Nc1cc(ccc1N=Nc1nc2c(s1)cc(Br)cc2)N(CCOC(=O)C)CCOC(=O)C"}, {"compound_id": 3426727, "pref_name": "HEPTYL GALLATE", "inchikey": "CMACDBPSYMYMKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O5/c1-2-3-4-5-6-7-19-14(18)10-8-11(15)13(17)12(16)9-10/h8-9,15-17H,2-7H2,1H3", "smiles": "CCCCCCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3245398, "pref_name": "3,4-BIS(4-METHOXYPHENYL)HEXAN-3-OL", "inchikey": "SVTHZCYFDSJXPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H26O3/c1-5-19(15-7-11-17(22-3)12-8-15)20(21,6-2)16-9-13-18(23-4)14-10-16/h7-14,19,21H,5-6H2,1-4H3", "smiles": "OC(C1=CC=C(OC)C=C1)(CC)C(C2=CC=C(OC)C=C2)CC"}, {"compound_id": 3436340, "pref_name": "3-NITRO-4-BROMO-1,8-NAPHTHALIC ANHYDRIDE", "inchikey": "BCPUJMYCXASRIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4BrNO5/c13-10-5-2-1-3-6-9(5)7(4-8(10)14(17)18)12(16)19-11(6)15/h1-4H", "smiles": "[O-][N+](=O)c1cc2C(=O)OC(=O)c3cccc(c1Br)c23"}, {"compound_id": 3436599, "pref_name": "2-(TERT-BUTYLAMINO)-N-(6-CHLOROBENZOTHIAZOL-2-YL)ACETAMIDE", "inchikey": "IUIZGDKNZLJQGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16ClN3OS/c1-13(2,3)15-7-11(18)17-12-16-9-5-4-8(14)6-10(9)19-12/h4-6,15H,7H2,1-3H3,(H,16,17,18)", "smiles": "CC(C)(C)NCC(=O)Nc1nc2ccc(Cl)cc2s1"}, {"compound_id": 3440178, "pref_name": "METHYL N-(3-(2,6-DICHLOROBENZOYL)-1-(4-(TRIFLUOROMETHOXY)PHENYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "IQQMGTVORIQRTO-LUOAPIJWSA-N", "inchi": "InChI=1S/C20H17Cl2F3N4O5S2/c1-11(35-3)27-34-19(32)28(2)36-29(12-7-9-13(10-8-12)33-20(23,24)25)18(31)26-17(30)16-14(21)5-4-6-15(16)22/h4-10H,1-3H3,(H,26,30,31)/b27-11+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1c(Cl)cccc1Cl)c2ccc(OC(F)(F)F)cc2)\\C"}, {"compound_id": 3431053, "pref_name": "6-CHLORO,5-FLUORO-(2,6-DIFLUOROBENZYL)-1,3-DIHYDRO-2HBENZIMIDAZOL-2-ONE ", "inchikey": "BNMRVQMGCHLQOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClF3N2O/c15-8-4-13-12(5-11(8)18)19-14(21)20(13)6-7-9(16)2-1-3-10(7)17/h1-5H,6H2,(H,19,21)", "smiles": "Fc1cc2NC(=O)N(Cc3c(F)cccc3F)c2cc1Cl"}, {"compound_id": 3427330, "pref_name": "9-(3-AMINOBENZYL)-N6,N6,N8,N8-TETRAMETHYL-9H-PURINE-6,8-DIAMINE ", "inchikey": "GNQRVPPHPMGUAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N7/c1-21(2)14-13-15(19-10-18-14)23(16(20-13)22(3)4)9-11-6-5-7-12(17)8-11/h5-8,10H,9,17H2,1-4H3", "smiles": "CN(C)c1ncnc2c1nc(N(C)C)n2Cc3cccc(N)c3"}, {"compound_id": 3212683, "pref_name": "IOXYNIL OCTANOATE", "inchikey": "QBEXFUOWUYCXNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3", "smiles": "CCCCCCCC(=O)Oc1c(I)cc(cc1I)C#N"}, {"compound_id": 3246051, "pref_name": "1-(2-(DIMETHYLAMINO)ETHYL)-1,2-DIHYDRO-5H-TETRAZOLE-5-THIONE", "inchikey": "ODDAWJGQWOGBCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N5S/c1-9(2)3-4-10-5(11)6-7-8-10/h3-4H2,1-2H3,(H,6,8,11)", "smiles": "CN(C)CCn1[nH]nnc1=S"}, {"compound_id": 3228148, "pref_name": "4-(METHYLSULPHONYL)-3-NITROBENZOIC ACID", "inchikey": "MZIWQSVCXANUIX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7NO6S/c1-16(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)", "smiles": "O=C(O)C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)C"}, {"compound_id": 3452937, "pref_name": "2-(4-NITROBENZYLIDENE)-7-METHYL-3-OXO-N,5-DIPHENYL-2,3-DIHYDRO-5H(1,3)OXAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "YVHMQJIKIZMMJX-JWGURIENSA-N", "inchi": "InChI=1S/C27H20N4O5/c1-17-23(25(32)29-20-10-6-3-7-11-20)24(19-8-4-2-5-9-19)30-26(33)22(36-27(30)28-17)16-18-12-14-21(15-13-18)31(34)35/h2-16,24H,1H3,(H,29,32)/b22-16-", "smiles": "CC1=C(C(N2C(=N1)O\\C(=C/c3ccc(cc3)[N+](=O)[O-])\\C2=O)c4ccccc4)C(=O)Nc5ccccc5"}, {"compound_id": 3222725, "pref_name": "ALPHA,ALPHA,ALPHA-TRIFLUORO-O-TOLUOYL CHLORIDE", "inchikey": "MXIUWSYTQJLIKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4ClF3O/c9-7(13)5-3-1-2-4-6(5)8(10,11)12/h1-4H", "smiles": "FC(F)(F)c1c(cccc1)C(=O)Cl"}, {"compound_id": 3192974, "pref_name": "COTRIPTYLINE", "inchikey": "DRNINDKQWDOFMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO/c1-21(2)14-17(22)13-20-18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,13H,11-12,14H2,1-2H3", "smiles": "[H+].[Cl-].CN(C)CC(=O)C=C1c2ccccc2CCc3ccccc13"}, {"compound_id": 3438523, "pref_name": "(S)-TERT-BUTYL 1-((R)-2-((R)-2-(HYDROXYAMINO)-1-METHOXY-2-OXOETHYL)HEXANOYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "HWSKQZPYESSLRV-HZSPNIEDSA-N", "inchi": "InChI=1S/C18H32N2O6/c1-6-7-9-12(14(25-5)15(21)19-24)16(22)20-11-8-10-13(20)17(23)26-18(2,3)4/h12-14,24H,6-11H2,1-5H3,(H,19,21)/t12-,13+,14-/m1/s1", "smiles": "CCCC[C@H]([C@@H](OC)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C"}, {"compound_id": 3193502, "pref_name": "\u00df-D-GLUCOSE PENTAKIS[3,4-DIHYDROXY-5-[(3,4,5-TRIHYDROXYBENZOYL)OXY]BENZOATE]", "inchikey": "LRBQNJMCXXYXIU-PPKXGCFTSA-N", "inchi": "InChI=1/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2", "smiles": "Oc1cc(cc(O)c1O)C(=O)Oc2cc(cc(O)c2O)C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)[C@H](OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(O)c7)c6)[C@@H](OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)c9)c8)[C@@H]3OC(=O)c%10cc(O)c(O)c(OC(=O)c%11cc(O)c(O)c(O)c%11)c%10"}, {"compound_id": 3207102, "pref_name": "DIMETHYLCYCLOHEXANONE", "inchikey": "KNSPBSQWRKKAPI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c1-8(2)6-4-3-5-7(8)9/h3-6H2,1-2H3", "smiles": "O=C1CCCCC1(C)C"}, {"compound_id": 2322423, "pref_name": "BATABULIN", "inchikey": "ROZCIVXTLACYNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3", "smiles": "COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F"}, {"compound_id": 3431218, "pref_name": "5-CHLORO-3-(3-CHLOROPHENYL)-2-(4-(METHYLSULFONYL)PHENYL)-1H-INDOLE", "inchikey": "FSGCXUHPVWVPFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15Cl2NO2S/c1-27(25,26)17-8-5-13(6-9-17)21-20(14-3-2-4-15(22)11-14)18-12-16(23)7-10-19(18)24-21/h2-12,24H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2[nH]c3ccc(Cl)cc3c2c4cccc(Cl)c4"}, {"compound_id": 3204629, "pref_name": "TP_8515", "inchikey": "XYBHCMGLEZCOAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51O2P/c1-3-5-7-9-14-18-22-27(26,23-19-15-10-8-6-4-2)24-20-16-12-11-13-17-21-25/h25H,3-24H2,1-2H3", "smiles": "CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCCO"}, {"compound_id": 3450910, "pref_name": "4-(2'-CHLOROPHENYL)-6-(4''-CHLOROPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "OCGNLORYICNOJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2S/c17-11-7-5-10(6-8-11)14-9-15(20-16(21)19-14)12-3-1-2-4-13(12)18/h1-9,15H,(H2,19,20,21)", "smiles": "Clc1ccc(cc1)C2=CC(NC(=S)N2)c3ccccc3Cl"}, {"compound_id": 3251801, "pref_name": "TRISODIUM NAPHTHALENE-1,3,7-TRISULPHONATE", "inchikey": "ZMIKQGGRDSRURY-UHFFFAOYSA-K", "inchi": "InChI=1/C10H8O9S3.3Na/c11-20(12,13)7-2-1-6-3-8(21(14,15)16)5-10(9(6)4-7)22(17,18)19;;;/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC2=CC(=CC(=C2C1)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3200116, "pref_name": "VITAMIN K5 N-ACETYL ANALOG", "inchikey": "WBCVLLLKWZXXBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO2/c1-8-7-12(14-9(2)15)10-5-3-4-6-11(10)13(8)16/h3-7,16H,1-2H3,(H,14,15)", "smiles": "CC(=O)Nc1cc(C)c(O)c2c1cccc2"}, {"compound_id": 3426655, "pref_name": "NICOTINALDEHYDE", "inchikey": "QJZUKDFHGGYHMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H", "smiles": "O=Cc1cccnc1"}, {"compound_id": 3219461, "pref_name": "8-DECENE-3,5-DIONE, 4,6,9-TRIMETHYL-", "inchikey": "IJGCQHHZHDMDOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-6-12(14)11(5)13(15)10(4)8-7-9(2)3/h7,10-11H,6,8H2,1-5H3", "smiles": "CCC(=O)C(C)C(=O)C(C)CC=C(C)C"}, {"compound_id": 3249979, "pref_name": "PYRAZINE, 2-METHYL-6-PROPYL-", "inchikey": "RMVVGACFOGJRMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-3-4-8-6-9-5-7(2)10-8/h5-6H,3-4H2,1-2H3", "smiles": "CCCc1nc(C)cnc1"}, {"compound_id": 3212491, "pref_name": "[[5-(3-ETHYL-4-OXO-2-THIOXOTHIAZOLIDIN-5-YLIDENE)-4,5-DIHYDRO-4-METHYL-1,3,4-THIADIAZOL-2-YL]THIO]ACETIC ACID", "inchikey": "DZTXQVVJWODIAX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11N3O3S4/c1-3-13-7(16)6(19-10(13)17)8-12(2)11-9(20-8)18-4-5(14)15/h3-4H2,1-2H3,(H,14,15)", "smiles": "O=C(O)CSC1=NN(C(S1)=C2SC(=S)N(C2=O)CC)C"}, {"compound_id": 3426825, "pref_name": "OSELTAMIVIR CARBOXYLIC ACID", "inchikey": "NENPYTRHICXVCS-YNEHKIRRSA-N", "inchi": "InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1", "smiles": "CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(=O)C)C(=O)O"}, {"compound_id": 3227637, "pref_name": "1,2,3,4-TETRAHYDRO-1-NAPHTHYL HYDROPEROXIDE", "inchikey": "YWBMNCRJFZGXJY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c11-12-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10-11H,3,5,7H2", "smiles": "OOC1C=2C=CC=CC2CCC1"}, {"compound_id": 3451487, "pref_name": "(E)-2-(4-BROMOPHENYL)-7-(4-CHLOROBENZYLIDENE)-3-(4-CHLOROPHENYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOLES", "inchikey": "ZCLTYDMHTRWRCT-KNTRCKAVSA-N", "inchi": "InChI=1S/C26H21BrCl2N2/c27-20-8-14-23(15-9-20)31-26(18-6-12-22(29)13-7-18)24-3-1-2-19(25(24)30-31)16-17-4-10-21(28)11-5-17/h4-16,24,26H,1-3H2/b19-16+", "smiles": "Clc1ccc(\\C=C\\2/CCCC3C(N(N=C23)c4ccc(Br)cc4)c5ccc(Cl)cc5)cc1"}, {"compound_id": 3439070, "pref_name": "4-(3-AMINOPHENYL)-4-AZATRICYCLO[5.2.2.0^{2,6}]UNDEC-8-ENE-3,5-DIONE", "inchikey": "VYKOTHIHHOSPDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2/c17-11-2-1-3-12(8-11)18-15(19)13-9-4-5-10(7-6-9)14(13)16(18)20/h1-5,8-10,13-14H,6-7,17H2", "smiles": "Nc1cccc(c1)N2C(=O)C3C4CCC(C=C4)C3C2=O"}, {"compound_id": 3233845, "pref_name": "ISOPROPYLCYCLOPENTANE", "inchikey": "TVSBRLGQVHJIKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-7(2)8-5-3-4-6-8/h7-8H,3-6H2,1-2H3", "smiles": "CC(C)C1CCCC1"}, {"compound_id": 3229591, "pref_name": "2-HEXENOIC ACID, METHYL ESTER, (2E)-", "inchikey": "GFUGBRNILVVWIE-AATRIKPKSA-N", "inchi": "InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3/b6-5+", "smiles": "CCC/C=C/C(=O)OC"}, {"compound_id": 3200911, "pref_name": "SSR69071", "inchikey": "DRZXDZYWZSKFDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3", "smiles": "CC(C)C1=CC(=CC2=C1C(=O)N(S2(=O)=O)COC3=CC(=O)N4C=CC=C(C4=N3)OCCN5CCCCC5)OC"}, {"compound_id": 3204075, "pref_name": "1-PROPANESULFONIC ACID, 3-(CYCLOHEXYLAMINO)-", "inchikey": "PJWWRFATQTVXHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)", "smiles": "OS(=O)(=O)CCCNC1CCCCC1"}, {"compound_id": 3205118, "pref_name": "4,4'-DIHYDROXYSTILBENE", "inchikey": "XLAIWHIOIFKLEO-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1+", "smiles": "Oc1ccc(/C=C/c2ccc(O)cc2)cc1"}, {"compound_id": 3197599, "pref_name": "TROPATEPINE", "inchikey": "JOQKFRLFXDPXHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3", "smiles": "CN1C2CCC1CC(=C3C4=CC=CC=C4CSC5=CC=CC=C53)C2"}, {"compound_id": 3221408, "pref_name": "METHANONE, [2-HYDROXY-4-(2-HYDROXYETHOXY)PHENYL]PHENYL-", "inchikey": "SCMSRHIBVBIECI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4/c16-8-9-19-12-6-7-13(14(17)10-12)15(18)11-4-2-1-3-5-11/h1-7,10,16-17H,8-9H2", "smiles": "OCCOc1cc(O)c(cc1)C(=O)c1ccccc1"}, {"compound_id": 3197311, "pref_name": "TRICHLORO-P-TOLYLSILANE", "inchikey": "WOMUGKOOLXQCTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7Cl3Si/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3", "smiles": "Cl[Si](Cl)(Cl)C1=CC=C(C=C1)C"}, {"compound_id": 3459927, "pref_name": "1-[2-(10BETA-DIHYDROARTEMISININOXY)ETHYL]-3-(4-METHOXYPHENYL)UREA", "inchikey": "WVGXESGJQIBARB-YMLBQFOISA-N", "inchi": "InChI=1S/C25H36N2O7/c1-15-5-10-20-16(2)21(31-22-25(20)19(15)11-12-24(3,32-22)33-34-25)30-14-13-26-23(28)27-17-6-8-18(29-4)9-7-17/h6-9,15-16,19-22H,5,10-14H2,1-4H3,(H2,26,27,28)/t15-,16-,19+,20+,21+,22-,24-,25-/m1/s1", "smiles": "COc1ccc(NC(=O)NCCO[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1"}, {"compound_id": 3228896, "pref_name": "DECA-(2E,4E)-DIENOIC ACID ISOBUTYL-AMIDE", "inchikey": "MAGQQZHFHJDIRE-BNFZFUHLSA-N", "inchi": "InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+", "smiles": "CCCCC/C=C/C=C/C(=O)NCC(C)C"}, {"compound_id": 3442937, "pref_name": "4-[4-(1H-BENZO[G]PYRAZOLO[3,4-B]QUINOLINE-3-YLAZO-3-METHYL-5-OXO-4,5-DIHYDRO-PYRAZOL-1-YL]-BENZENESULPHONICACID", "inchikey": "GPUARIBUZNJHSO-BYCLXTJYSA-N", "inchi": "InChI=1S/C24H17N7O4S/c1-13-21(24(32)31(30-13)17-6-8-18(9-7-17)36(33,34)35)26-28-23-19-11-16-10-14-4-2-3-5-15(14)12-20(16)25-22(19)27-29-23/h2-12,21H,1H3,(H,25,27,29)(H,33,34,35)/b28-26+", "smiles": "CC1=NN(C(=O)C1N=Nc2n[nH]c3nc4cc5ccccc5cc4cc23)c6ccc(cc6)S(=O)(=O)O"}, {"compound_id": 3257216, "pref_name": "3,4-DIHYDRO-5,7-DIMETHYLNAPHTHALEN-1(2H)-ONE", "inchikey": "UYJCNOMEGPDXMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c1-8-6-9(2)10-4-3-5-12(13)11(10)7-8/h6-7H,3-5H2,1-2H3", "smiles": "Cc1cc(C)c2CCCC(=O)c2c1"}, {"compound_id": 3454574, "pref_name": "DECYLTHIOMETHYL(2-HYDROXYETHYL)DIMETHYLAMMONIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "NVSZKCJDSYAPDK-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H34NOS.C8H6Cl2O3/c1-4-5-6-7-8-9-10-11-14-18-15-16(2,3)12-13-17;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h17H,4-15H2,1-3H3;1-3H,4H2,(H,11,12)/q+1;/p-1", "smiles": "CCCCCCCCCCSC[N+](C)(C)CCO.[O-]C(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3261614, "pref_name": "C8 ALCOHOL, PREDOMINATELY LINEAR, 18 EO", "inchikey": "BTMHCVWALGKKGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H90O19/c1-2-3-4-5-6-7-9-46-11-13-48-15-17-50-19-21-52-23-25-54-27-29-56-31-33-58-35-37-60-39-41-62-43-44-63-42-40-61-38-36-59-34-32-57-30-28-55-26-24-53-22-20-51-18-16-49-14-12-47-10-8-45/h45H,2-44H2,1H3", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3243232, "pref_name": "2-[[3-CHLORO-4-[(4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHANOL", "inchikey": "FCCANCPXZRMTTF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17ClN4O3/c1-2-20(9-10-22)14-7-8-16(15(17)11-14)19-18-12-3-5-13(6-4-12)21(23)24/h3-8,11,22H,2,9-10H2,1H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2Cl)N(CC)CCO)C=C1"}, {"compound_id": 3443726, "pref_name": "ETHYL 2,6,6-TRIMETHYL-5-OXO-4-(2,5-DIFLOUROPHENYL)1,4,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "MOWVJXAPNGTWHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23F2NO3/c1-5-27-20(26)16-11(2)24-15-8-9-21(3,4)19(25)18(15)17(16)13-10-12(22)6-7-14(13)23/h6-7,10,17,24H,5,8-9H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC2=C(C1c3cc(F)ccc3F)C(=O)C(C)(C)CC2"}, {"compound_id": 3458768, "pref_name": "3-(4-METHOXYPHENYL)-3-OXOPROPANAL SEMICARBAZONE", "inchikey": "GMSFTIRIXVLRSA-NTUHNPAUSA-N", "inchi": "InChI=1S/C11H13N3O3/c1-17-9-4-2-8(3-5-9)10(15)6-7-13-14-11(12)16/h2-5,7H,6H2,1H3,(H3,12,14,16)/b13-7+", "smiles": "COc1ccc(cc1)C(=O)C\\C=N\\NC(=O)N"}, {"compound_id": 3453038, "pref_name": "2-(4-CHLOROPHENYL)1-METHYL-3-PHENYL-3,4-DIHYDRO-1HBENZO[E][1,2,4]TRIAZEPIN-5(2H)-ONE", "inchikey": "XNBNVQKCXSFFRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClN3O/c1-24-19-10-6-5-9-18(19)20(26)23-25(17-7-3-2-4-8-17)21(24)15-11-13-16(22)14-12-15/h2-14,21H,1H3,(H,23,26)", "smiles": "CN1C(N(NC(=O)c2ccccc12)c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3258117, "pref_name": "O,O-DIDODECYL HYDROGEN DITHIOPHOSPHATE", "inchikey": "RZAQYVWTBXBLLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51O2PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28,29)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,28,29)", "smiles": "CCCCCCCCCCCCOP(=S)(S)OCCCCCCCCCCCC"}, {"compound_id": 3233385, "pref_name": "4-(1-METHYLVINYL)CYCLOHEXENE-1-PROPAN-1-AL", "inchikey": "HABLRVJHEDGWBT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5,9,12H,1,3-4,6-8H2,2H3", "smiles": "O=CCCC1=CCC(C(=C)C)CC1"}, {"compound_id": 3206524, "pref_name": "2-BROMO-4-FLUORO-1,1'-BIPHENYL", "inchikey": "IGMOABJCVUOIRU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8BrF/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8H", "smiles": "FC=1C=CC(=C(Br)C1)C=2C=CC=CC2"}, {"compound_id": 3253580, "pref_name": "9-CYCLOHEXYLBICYCLO(3.3.1)NONAN-9-OL", "inchikey": "MYSPSMCNWBEYPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c16-15(12-6-2-1-3-7-12)13-8-4-9-14(15)11-5-10-13/h12-14,16H,1-11H2/t13-,14+,15-", "smiles": "OC1(C2CCCCC2)C2CCCC1CCC2"}, {"compound_id": 3205230, "pref_name": "ORPANOXIN", "inchikey": "YLJRTDTWWRXOFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClO4/c14-9-3-1-8(2-4-9)11-5-6-12(18-11)10(15)7-13(16)17/h1-6,10,15H,7H2,(H,16,17)", "smiles": "OC(CC(O)=O)c1oc(cc1)c2ccc(Cl)cc2"}, {"compound_id": 3447514, "pref_name": "(-)-(S)-1-(3-(BENZYLOXY)-2-(2,4-DICHLOROPHENYL)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "DCOOUSWVFMERRI-HNNXBMFYSA-N", "inchi": "InChI=1S/C18H17Cl2N3O/c19-16-6-7-17(18(20)8-16)15(9-23-13-21-12-22-23)11-24-10-14-4-2-1-3-5-14/h1-8,12-13,15H,9-11H2/t15-/m0/s1", "smiles": "Clc1ccc([C@H](COCc2ccccc2)Cn3cncn3)c(Cl)c1"}, {"compound_id": 3231763, "pref_name": "HEXAMETHYLENE BISACETAMIDE", "inchikey": "BNQSTAOJRULKNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)", "smiles": "CC(=O)NCCCCCCNC(C)=O"}, {"compound_id": 3230910, "pref_name": "ETHYL 3-OXODECANOATE", "inchikey": "YZKPCVHTRBTTAX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O3/c1-3-5-6-7-8-9-11(13)10-12(14)15-4-2/h3-10H2,1-2H3", "smiles": "O=C(OCC)CC(=O)CCCCCCC"}, {"compound_id": 3441654, "pref_name": "4ALPHA-BENZYLOXY-2-CHLOROPODOPHYLLOTOXIN", "inchikey": "XVGPQPYUVDTDBH-CLIKSALWSA-N", "inchi": "InChI=1S/C29H27ClO8/c1-32-23-9-17(10-24(33-2)27(23)34-3)25-18-11-21-22(38-15-37-21)12-19(18)26(20-14-36-28(31)29(20,25)30)35-13-16-7-5-4-6-8-16/h4-12,20,25-26H,13-15H2,1-3H3/t20-,25-,26+,29-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccccc5)[C@H]6COC(=O)[C@]26Cl"}, {"compound_id": 3429637, "pref_name": "METHYL 3-(3-INDOLYLMETHYL)PROPANOATE", "inchikey": "BAYIDMGOQRXHBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c1-15-12(14)7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,13H,6-7H2,1H3", "smiles": "COC(=O)CCc1c[nH]c2ccccc12"}, {"compound_id": 3205170, "pref_name": "2-[3-(4-CHLOROPHENYL)PROPYL]PYRIDINE", "inchikey": "MAHVJLZBFMCXCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN/c15-13-9-7-12(8-10-13)4-3-6-14-5-1-2-11-16-14/h1-2,5,7-11H,3-4,6H2", "smiles": "Clc1ccc(CCCc2ncccc2)cc1"}, {"compound_id": 3454226, "pref_name": "N'-TERT-BUTYL-N'-(CYCLOHEXANECARBONYL)-4-ETHYLBENZOHYDRAZIDE", "inchikey": "SAVLLEAYQBDKCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O2/c1-5-15-11-13-16(14-12-15)18(23)21-22(20(2,3)4)19(24)17-9-7-6-8-10-17/h11-14,17H,5-10H2,1-4H3,(H,21,23)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)C2CCCCC2)C(C)(C)C"}, {"compound_id": 3444006, "pref_name": "N-AMYL 2-(2-METHOXYPHENOXY)ACETATE", "inchikey": "QVUBFSWAUPTCRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O4/c1-3-4-7-10-17-14(15)11-18-13-9-6-5-8-12(13)16-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3", "smiles": "CCCCCOC(=O)COc1ccccc1OC"}, {"compound_id": 3255694, "pref_name": "HOMOCHELIDONINE", "inchikey": "MADYLZJCRKUBIK-RYGJVYDSSA-N", "inchi": "InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1", "smiles": "COc1ccc2[C@H]3[C@@H](O)Cc4c(cc5OCOc5c4)[C@H]3N(C)Cc2c1OC"}, {"compound_id": 3193511, "pref_name": "4-ISOTHIOCYANATO-2-(TRIFLUOROMETHYL)BENZONITRILE", "inchikey": "TYXKOMAQTWRDCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H", "smiles": "FC(F)(F)c1cc(ccc1C#N)N=C=S"}, {"compound_id": 3253413, "pref_name": "4-ISOPROPENYL-1-METHYLCYCLOHEX-2-EN-1-YL HYDROPEROXIDE", "inchikey": "LCOVCELWSKTKHX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-8(2)9-4-6-10(3,12-11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3", "smiles": "OOC1(C=CC(C(=C)C)CC1)C"}, {"compound_id": 3251282, "pref_name": "C17-ALKYL TRIMETHYL AMMONIUM", "inchikey": "KENBDIBVUKXMTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)4/h5-20H2,1-4H3/q+1", "smiles": "CCCCCCCCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3429632, "pref_name": "3-(4-CHLOROBENZYL)-5-((2,4-DICHLOROTHIAZOL-5-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "WGKHZPQWABVYOX-YHYXMXQVSA-N", "inchi": "InChI=1S/C14H7Cl3N2O2S2/c15-8-3-1-7(2-4-8)6-19-12(20)10(23-14(19)21)5-9-11(16)18-13(17)22-9/h1-5H,6H2/b10-5-", "smiles": "Clc1ccc(CN2C(=O)S\\C(=C/c3sc(Cl)nc3Cl)\\C2=O)cc1"}, {"compound_id": 3252459, "pref_name": "16,17-DIETHOXYVIOLANTHRENE-5,10-DIONE", "inchikey": "SCEODNGKLXPLHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H24O4/c1-3-41-29-17-27-19-9-5-7-11-23(19)37(39)25-15-13-21-22-14-16-26-32-28(20-10-6-8-12-24(20)38(26)40)18-30(42-4-2)36(34(22)32)35(29)33(21)31(25)27/h5-18H,3-4H2,1-2H3", "smiles": "CCOc1c2c3c(OCC)cc4c5c(cccc5)C(=O)c5ccc(c6ccc7C(=O)c8ccccc8c(c1)c7c26)c3c45"}, {"compound_id": 3255877, "pref_name": "DIETHYL (4-AMINO-3-FLUOROPHENYL)METHYLMALONATE", "inchikey": "AXSSLCGWLSGEET-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18FNO4/c1-4-19-12(17)14(3,13(18)20-5-2)9-6-7-11(16)10(15)8-9/h6-8H,4-5,16H2,1-3H3", "smiles": "O=C(OCC)C(C(=O)OCC)(C1=CC=C(N)C(F)=C1)C"}, {"compound_id": 3240096, "pref_name": "PROP-2-YNYL-2-CHLOROPROPIONATE", "inchikey": "CPWPGKIKIWOBSW-UHFFFAOYSA-M", "inchi": "InChI=1/C6H7ClO2/c1-3-4-6(2,7)5(8)9/h1H,4H2,2H3,(H,8,9)/p-1", "smiles": "O=C([O-])C(Cl)(C)CC#C"}, {"compound_id": 3226964, "pref_name": "2-MERCAPTOETHYL PALMITATE", "inchikey": "JNHUZSVMIPOGQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(19)20-16-17-21/h21H,2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCS"}, {"compound_id": 3204979, "pref_name": "3,5-DIISOPROPYLPYROCATECHOL", "inchikey": "VMYLKGAEBQHVPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-7(2)9-5-10(8(3)4)12(14)11(13)6-9/h5-8,13-14H,1-4H3", "smiles": "CC(C)c1cc(C(C)C)c(O)c(O)c1"}, {"compound_id": 3208375, "pref_name": "4,4'-DITHIODIMORPHOLINE", "inchikey": "HLBZWYXLQJQBKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H2", "smiles": "C1CN(CCO1)SSN1CCOCC1"}, {"compound_id": 2127667, "pref_name": "OZANIMOD", "inchikey": "XRVDGNKRPOAQTN-FQEVSTJZSA-N", "inchi": "InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1", "smiles": "CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N"}, {"compound_id": 3430830, "pref_name": "DIHYDROVERATRAM-3-ONE", "inchikey": "JMODFFYUZXUAMQ-QQAMSOAUSA-N", "inchi": "InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h7-8,15,17-18,22,24-26,28,30H,5-6,9-14H2,1-4H3/t15-,17-,18-,22-,24-,25+,26-,27-/m0/s1", "smiles": "C[C@H]([C@@H]1NC[C@@H](C)C[C@H]1O)c2ccc3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4Cc3c2C"}, {"compound_id": 3259261, "pref_name": "DEOXYCYTIDYLYL-3,5-GUANOSINE", "inchikey": "GLOIBDFBRCOVAO-DBBURVGMSA-N", "inchi": "InChI=1S/C19H25N8O11P/c20-10-1-2-26(19(32)23-10)11-3-7(28)8(37-11)4-35-39(33,34)36-5-9-13(29)14(30)17(38-9)27-6-22-12-15(27)24-18(21)25-16(12)31/h1-2,6-9,11,13-14,17,28-30H,3-5H2,(H,33,34)(H2,20,23,32)(H3,21,24,25,31)/t7-,8+,9+,11+,13+,14+,17+/m0/s1", "smiles": "NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)N5C=CC(=NC5=O)N)[C@@H](O)[C@H]3O)c2N1"}, {"compound_id": 3248470, "pref_name": "5-AMINO-6-CYANOPYRAZIN-2-YL ACETATE", "inchikey": "MGSUAOQQFDZKHY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6N4O2/c1-4(12)13-6-3-10-7(9)5(2-8)11-6/h3H,1H3,(H2,9,10)", "smiles": "N#CC1=NC(OC(=O)C)=CN=C1N"}, {"compound_id": 3259895, "pref_name": "4-ETHYLTHIOPHENYL METHYLCARBAMATE", "inchikey": "OZJCQBUSEOVJOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2S/c1-3-14-9-6-4-8(5-7-9)13-10(12)11-2/h4-7H,3H2,1-2H3,(H,11,12)", "smiles": "CCSC1=CC=C(OC(=O)NC)C=C1"}, {"compound_id": 3452930, "pref_name": "5-(4-NITROPHENYL)-N-PHENYL-2-(4-CHLOROBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "UZZUBSRQNGQULP-JCMHNJIXSA-N", "inchi": "InChI=1S/C27H19ClN4O4S/c1-16-23(25(33)30-20-5-3-2-4-6-20)24(18-9-13-21(14-10-18)32(35)36)31-26(34)22(37-27(31)29-16)15-17-7-11-19(28)12-8-17/h2-15,24H,1H3,(H,30,33)/b22-15-", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C/c3ccc(Cl)cc3)\\C2=O)c4ccc(cc4)[N+](=O)[O-])C(=O)Nc5ccccc5"}, {"compound_id": 3452691, "pref_name": "2-(4-(1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)VINYL)BENZOYLOXY)ETHYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE", "inchikey": "XLMZAVPXTYHUPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H55NO5/c1-30-27-39-41(48(9,10)24-23-46(39,5)6)29-37(30)31(2)32-11-15-34(16-12-32)43(51)53-25-26-54-44(52)35-17-13-33(14-18-35)42(50)49-36-19-20-38-40(28-36)47(7,8)22-21-45(38,3)4/h11-20,27-29H,2,21-26H2,1,3-10H3,(H,49,50)", "smiles": "Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)OCCOC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C"}, {"compound_id": 3444788, "pref_name": "T(3)-ISOPROPYL-R(2),C(6)-DI-2'-FURANYLPIPERIDIN-4-ONE PICRATE", "inchikey": "WQFRGADGCYZGFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO3.C6H3N3O7/c1-10(2)15-12(18)9-11(13-5-3-7-19-13)17-16(15)14-6-4-8-20-14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-8,10-11,15-17H,9H2,1-2H3;1-2,10H", "smiles": "CC(C)C1C([NH2+]C(CC1=O)c2occc2)c3occc3.[O-]c4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3254766, "pref_name": "2,5,8,11,14,17,20,23,26,29-DECAOXAHENTRIACONTAN-31-OL", "inchikey": "YMBLPWKGRIGDBP-UHFFFAOYSA-N", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3226608, "pref_name": "DIPOTASSIUM 14-(P-TOLYLOXY)-3,6,9,12-TETRAOXATETRADECYL PHOSPHATE", "inchikey": "BFCKMASTLWXQBI-UHFFFAOYSA-L", "inchi": "InChI=1/C17H29O9P.2K/c1-16-2-4-17(5-3-16)25-14-12-23-10-8-21-6-7-22-9-11-24-13-15-26-27(18,19)20;;/h2-5H,6-15H2,1H3,(H2,18,19,20);;/q;2*+1/p-2", "smiles": "[K+].[K+].O=P([O-])([O-])OCCOCCOCCOCCOCCOC1=CC=C(C=C1)C"}, {"compound_id": 3229395, "pref_name": "BENZYL(HEXAHYDRO-2-OXO-1H-AZEPIN-3-YL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "FRGHJMDARINEHW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22N2O.ClH/c1-17(2,12-13-8-4-3-5-9-13)14-10-6-7-11-16-15(14)18;/h3-5,8-9,14H,6-7,10-12H2,1-2H3;1H", "smiles": "[Cl-].O=C1NCCCCC1[N+](C)(C)CC=2C=CC=CC2"}, {"compound_id": 3260871, "pref_name": "1,1'-OXYBIS(TRIDECANE)", "inchikey": "CSHOPPGMNYULAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3", "smiles": "CCCCCCCCCCCCCOCCCCCCCCCCCCC"}, {"compound_id": 3452984, "pref_name": "N-(6-IODO-BENZOTHIAZOL-2-YL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "GZGDZJMUSUMXAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11IN4O4S2/c21-11-5-6-13-15(8-11)31-19(22-13)23-16(26)9-30-20-25-24-17(29-20)12-7-10-3-1-2-4-14(10)28-18(12)27/h1-8H,9H2,(H,22,23,26)", "smiles": "Ic1ccc2nc(NC(=O)CSc3oc(nn3)C4=Cc5ccccc5OC4=O)sc2c1"}, {"compound_id": 3451771, "pref_name": "3,3'-(4,4'-METHYLENEBIS(4,1-PHENYLENE)BIS(AZAN-1-YL-1-YLIDENE))BIS(5-FLUOROINDOLIN-2-ONE)", "inchikey": "IPZXZUNSIFVZME-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18F2N4O2/c30-18-5-11-24-22(14-18)26(28(36)34-24)32-20-7-1-16(2-8-20)13-17-3-9-21(10-4-17)33-27-23-15-19(31)6-12-25(23)35-29(27)37/h1-12,14-15H,13H2,(H,32,34,36)(H,33,35,37)", "smiles": "Fc1ccc2NC(=O)\\C(=N/c3ccc(Cc4ccc(cc4)\\N=C\\5/C(=O)Nc6ccc(F)cc56)cc3)\\c2c1"}, {"compound_id": 3205221, "pref_name": "DIISOBUTYL  OXALATE", "inchikey": "MTLJANFMXKYOAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-5-7(3)13-9(11)10(12)14-8(4)6-2/h7-8H,5-6H2,1-4H3", "smiles": "CCC(C)OC(=O)C(=O)OC(C)CC"}, {"compound_id": 3224107, "pref_name": "(E)-2-OCTADECENAL", "inchikey": "AHQSSWHOKBCJFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h16-18H,2-15H2,1H3", "smiles": "CCCCCCCCCCCCCCCC=CC=O"}, {"compound_id": 3431161, "pref_name": "SODIUM HOUTTUYFONATE", "inchikey": "HPPWMWCITPGPKK-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H24O5S.Na/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)18(15,16)17;/h12,14H,2-10H2,1H3,(H,15,16,17);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCC(=O)CC(O)S(=O)(=O)[O-]"}, {"compound_id": 2124983, "pref_name": "PIMOZIDE", "inchikey": "YVUQSNJEYSNKRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)", "smiles": "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1"}, {"compound_id": 3220098, "pref_name": "DICHLOROACETYL ISOCYANATE", "inchikey": "TVPVPCIFAVVLAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl2NO2/c4-2(5)3(8)6-1-7/h2H", "smiles": "ClC(Cl)C(=O)N=C=O"}, {"compound_id": 3218958, "pref_name": "(R)-(((4-ETHYL-2,3-DIOXOPIPERAZIN-1-YL)CARBONYL)AMINO)PHENYLACETICACID", "inchikey": "JQEHQELQPPKXRR-LLVKDONJSA-N", "inchi": "InChI=1S/C15H17N3O5/c1-2-17-8-9-18(13(20)12(17)19)15(23)16-11(14(21)22)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,23)(H,21,22)/t11-/m1/s1", "smiles": "CCN1CCN(C(=O)N[C@@H](C(O)=O)c2ccccc2)C(=O)C1=O"}, {"compound_id": 3206271, "pref_name": "N-(TERT-BUTYL)-3-HYDROXYPYRIDINE-2-CARBOXAMIDE MONOHYDROCHLORIDE", "inchikey": "HCCLAXXVXYVKFD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O2.ClH/c1-10(2,3)12-9(14)8-7(13)5-4-6-11-8;/h4-6,13H,1-3H3,(H,12,14);1H", "smiles": "Cl.O=C(NC(C)(C)C)C1=NC=CC=C1O"}, {"compound_id": 2319943, "pref_name": "ZURANOLONE", "inchikey": "HARRKNSQXBRBGZ-GVKWWOCJSA-N", "inchi": "InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1", "smiles": "C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1"}, {"compound_id": 3258715, "pref_name": "3-PHENYL-N-[N-[(PHENYLMETHOXY)CARBONYL]-L-ALANYL]-L-ALANINE", "inchikey": "BVNXQVWGWUHKMK-YOEHRIQHSA-N", "inchi": "InChI=1/C20H22N2O5/c1-14(21-20(26)27-13-16-10-6-3-7-11-16)18(23)22-17(19(24)25)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)O)CC=2C=CC=CC2)C"}, {"compound_id": 3437249, "pref_name": "4-(6-(((6-FLUOROPYRIDIN-3-YL)METHYL)(METHYL)AMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZAMIDE", "inchikey": "TWMSTMZMHQHVKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FN6O/c1-26(12-13-2-7-17(21)23-10-13)19-9-8-18-24-11-16(27(18)25-19)14-3-5-15(6-4-14)20(22)28/h2-11H,12H2,1H3,(H2,22,28)", "smiles": "CN(Cc1ccc(F)nc1)c2ccc3ncc(c4ccc(cc4)C(=O)N)n3n2"}, {"compound_id": 3205958, "pref_name": "N-DESMETHYLDILTIAZEM", "inchikey": "YOMLDISQSWWYOT-UXHICEINSA-N", "inchi": "InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(26-3)11-9-15)28-18-7-5-4-6-17(18)23(21(19)25)13-12-22-2/h4-11,19-20,22H,12-13H2,1-3H3/t19-,20+/m1/s1", "smiles": "CNCCN1C2=CC=CC=C2S[C@H]([C@@H](OC(C)=O)C1=O)C1=CC=C(OC)C=C1"}, {"compound_id": 3446731, "pref_name": "5-(1-(4-CHLOROPHENOXY)BUTAN-2-YLOXY)-2-METHYLPYRIDINE", "inchikey": "BHXWLSSXUZQNJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClNO2/c1-3-14(20-16-7-4-12(2)18-10-16)11-19-15-8-5-13(17)6-9-15/h4-10,14H,3,11H2,1-2H3", "smiles": "CCC(COc1ccc(Cl)cc1)Oc2ccc(C)nc2"}, {"compound_id": 3195278, "pref_name": "BRYONIOSIDE D", "inchikey": "BUMOXZUDDZSIRR-GTFSWYFYSA-N", "smiles": "C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2C[C@H]4[C@@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O4)C)C)C"}, {"compound_id": 3455317, "pref_name": "2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)-N-PHENYLACETAMIDE", "inchikey": "IDOCWDXXZQBYEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNO/c1-14(2)18(15-9-5-3-6-10-15)20(17(21)13-19)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3", "smiles": "CC(=C(N(C(=O)CCl)c1ccccc1)c2ccccc2)C"}, {"compound_id": 3203190, "pref_name": "CYCLOHEXANEPENTANOL, .BETA.-METHYL-", "inchikey": "IDGMBCFBOMJIMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h11-13H,2-10H2,1H3", "smiles": "CC(CO)CCCC1CCCCC1"}, {"compound_id": 3246932, "pref_name": "CYCLOPENTYL CHLOROFORMATE", "inchikey": "ZFQCRLNKHHXELH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9ClO2/c7-6(8)9-5-3-1-2-4-5/h5H,1-4H2", "smiles": "ClC(=O)OC1CCCC1"}, {"compound_id": 3193977, "pref_name": "2,4,4-TRIMETHYL-2-PHOSPHONOADIPIC ACID", "inchikey": "XDYZFFJMIHMPAG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17O7P/c1-8(2,4-6(10)11)5-9(3,7(12)13)17(14,15)16/h4-5H2,1-3H3,(H,10,11)(H,12,13)(H2,14,15,16)", "smiles": "O=C(O)CC(C)(C)CC(C(=O)O)(C)P(=O)(O)O"}, {"compound_id": 2320682, "pref_name": "GSK-690693", "inchikey": "KGPGFQWBCSZGEL-ZDUSSCGKSA-N", "inchi": "InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1", "smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21"}, {"compound_id": 3209027, "pref_name": "N-[2,3-DIHYDRO-2-(3-HYDROXY-2-QUINOLYL)-1,3-DIOXO-1H-INDEN-5-YL]ACETAMIDE", "inchikey": "PJFVJUNLDVPCGU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14N2O4/c1-10(23)21-12-6-7-13-14(9-12)20(26)17(19(13)25)18-16(24)8-11-4-2-3-5-15(11)22-18/h2-9,17,24H,1H3,(H,21,23)", "smiles": "O=C(NC1=CC=C2C(=O)C(C(=O)C2=C1)C3=NC=4C=CC=CC4C=C3O)C"}, {"compound_id": 3441517, "pref_name": "3-(CYCLOPROPYLCARBAMOYL)-1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "CYOLQORIXQZGPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2F3N3O3/c1-6-11(15(26)27)12(14(25)22-8-2-3-8)23-24(6)13-9(17)4-7(5-10(13)18)16(19,20)21/h4-5,8H,2-3H2,1H3,(H,22,25)(H,26,27)", "smiles": "Cc1c(C(=O)O)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C(=O)NC3CC3"}, {"compound_id": 3435537, "pref_name": "CIS-2,3,5,6-TETRAFLUORO-4-METHYLBENZYL 2-(3-(2-CHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)ACETATE", "inchikey": "DSXBTEQGTIWPKR-ZJRFNNFUSA-N", "inchi": "InChI=1S/C17H17ClF4O2/c1-8-13(19)15(21)9(16(22)14(8)20)7-24-12(23)6-11-10(4-5-18)17(11,2)3/h4-5,10-11H,6-7H2,1-3H3/b5-4+/t10-,11+/m1/s1", "smiles": "Cc1c(F)c(F)c(COC(=O)C[C@H]2[C@@H](\\C=C\\Cl)C2(C)C)c(F)c1F"}, {"compound_id": 3232226, "pref_name": "DIDODECYL 1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "VEUDMQNHACTHAL-UHFFFAOYSA-N", "inchi": "InChI=1/C33H59NO4/c1-5-7-9-11-13-15-17-19-21-23-25-37-32(35)30-27-31(29(4)34-28(30)3)33(36)38-26-24-22-20-18-16-14-12-10-8-6-2/h34H,5-27H2,1-4H3", "smiles": "O=C(OCCCCCCCCCCCC)C1=C(NC(=C(C(=O)OCCCCCCCCCCCC)C1)C)C"}, {"compound_id": 3198597, "pref_name": "GERANYL BUTYRATE", "inchikey": "ZSBOMYJPSRFZAL-JLHYYAGUSA-N", "inchi": "InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+", "smiles": "CCCC(=O)OC/C=C(C)/CCC=C(C)C"}, {"compound_id": 3253253, "pref_name": "SINAPINIC ACID", "inchikey": "PCMORTLOPMLEFB-ONEGZZNKSA-N", "inchi": "InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+", "smiles": "COc1cc(/C=C/C(=O)O)cc(c1O)OC"}, {"compound_id": 3229006, "pref_name": "SODIUM ACETYL SULPHATE", "inchikey": "VCLVUNFJTOOMIR-UHFFFAOYSA-M", "inchi": "InChI=1/C2H4O5S.Na/c1-2(3)7-8(4,5)6;/h1H3,(H,4,5,6);/q;+1/p-1", "smiles": "[Na+].O=C(OS(=O)(=O)[O-])C"}, {"compound_id": 3449919, "pref_name": "RAC-(E)-2-(2-((1-(2-CHLOROPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "XCJBWBZKQVFJMG-LPYMAVHISA-N", "inchi": "InChI=1S/C19H21ClN2O3/c1-13(15-9-6-7-11-17(15)20)22-25-12-14-8-4-5-10-16(14)18(24-3)19(23)21-2/h4-11,18H,12H2,1-3H3,(H,21,23)/b22-13+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccccc2Cl"}, {"compound_id": 3215206, "pref_name": "HEPTADEC-1-ENE", "inchikey": "ADOBXTDBFNCOBN-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3", "smiles": "C=CCCCCCCCCCCCCCCC"}, {"compound_id": 3225012, "pref_name": "4-[(4-HYDROXYPHENYL)AMINO]-1-NAPHTHOL", "inchikey": "JHZVBYOUVQPKER-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13NO2/c18-12-7-5-11(6-8-12)17-15-9-10-16(19)14-4-2-1-3-13(14)15/h1-10,17-19H", "smiles": "OC1=CC=C(C=C1)NC2=CC=C(O)C=3C=CC=CC23"}, {"compound_id": 3250433, "pref_name": "MODAFINIL\u00c2\u00a0ACID", "inchikey": "QARQPIWTMBRJFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)", "smiles": "OC(=O)CS(=O)C(c1ccccc1)c1ccccc1"}, {"compound_id": 3432839, "pref_name": "4-AMINO-5-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL ", "inchikey": "OKNHZPGPLNUEPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4S/c9-12-7(10-11-8(12)13)6-4-2-1-3-5-6/h1-5H,9H2,(H,11,13)", "smiles": "Nn1c(S)nnc1c2ccccc2"}, {"compound_id": 3262243, "pref_name": "6-CHLORO-4-METHYL-1H-INDOLE-3-THIOL", "inchikey": "UWWJKBNMJSXSCH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8ClNS/c1-5-2-6(10)3-7-9(5)8(12)4-11-7/h2-4,11-12H,1H3", "smiles": "ClC=1C=C2NC=C(S)C2=C(C1)C"}, {"compound_id": 3435553, "pref_name": "(E)-3,4'-STILBENDIOL", "inchikey": "UFGKEFGYNRJIGO-SNAWJCMRSA-N", "inchi": "InChI=1S/C14H12O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10,15-16H/b5-4+", "smiles": "Oc1ccc(\\C=C\\c2cccc(O)c2)cc1"}, {"compound_id": 3200948, "pref_name": "N-(2,2-DIMETHOXYETHYL)ANILINE", "inchikey": "HGWZXKUBDUDGSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-12-10(13-2)8-11-9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3", "smiles": "COC(CNc1ccccc1)OC"}, {"compound_id": 2320258, "pref_name": "IOFLUBENZAMIDE I 131", "inchikey": "UPRRZQGAQRAODM-AWUWEVMDSA-N", "inchi": "InChI=1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)/i23+4", "smiles": "CCN(CC)CCNC(=O)c1cc([131I])c(NC(=O)c2ccc(F)cc2)cc1OC"}, {"compound_id": 3427705, "pref_name": "(R)-3-(DIBENZO[B,D]FURAN-2-YL)-2-MERCAPTOPROPANOIC ACID ", "inchikey": "DGAQYMLDVCDTHC-CQSZACIVSA-N", "inchi": "InChI=1S/C15H12O3S/c16-15(17)14(19)8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)18-13/h1-7,14,19H,8H2,(H,16,17)/t14-/m1/s1", "smiles": "OC(=O)[C@H](S)Cc1ccc2oc3ccccc3c2c1"}, {"compound_id": 3249766, "pref_name": "3-ETHYLOCTAN-3-OL", "inchikey": "NPQPNSNHYJTUSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O/c1-4-7-8-9-10(11,5-2)6-3/h11H,4-9H2,1-3H3", "smiles": "CCCCCC(O)(CC)CC"}, {"compound_id": 3199818, "pref_name": "BUTYL D-GLUCOSIDE", "inchikey": "BZANQLIRVMZFOS-ZKZCYXTQSA-N", "inchi": "InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7+,8+,9+,10+/m1/s1", "smiles": "CCCCOC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3258103, "pref_name": "CYCLOHEXENE-1-YL ACETATE", "inchikey": "DRJNNZMCOCQJGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h5H,2-4,6H2,1H3", "smiles": "CC(=O)OC1=CCCCC1"}, {"compound_id": 3437896, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-3-(2-CHLORO,4-NITROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "NCXPHBYFNQOMMG-QNEJGDQOSA-N", "inchi": "InChI=1S/C28H23Cl2N5O4/c1-39-22-10-7-18(8-11-22)23-17-26(33-13-2-3-14-33)34(20-6-4-5-19(29)15-20)28(36)27(23)32-31-25-12-9-21(35(37)38)16-24(25)30/h4-12,15-17H,2-3,13-14H2,1H3/b32-31+", "smiles": "COc1ccc(cc1)C2=C(N=Nc3ccc(cc3Cl)[N+](=O)[O-])C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3216023, "pref_name": "4-THIAZOLIDINONE, 3-ETHYL-5-[1-(2-HYDROXYETHYL)-4(1H)-PYRIDINYLIDENE]-2-THIOXO-", "inchikey": "FCLYDLWAESRMLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2S2/c1-2-14-11(16)10(18-12(14)17)9-3-5-13(6-4-9)7-8-15/h3-6,15H,2,7-8H2,1H3", "smiles": "CCN1C(=S)SC(=c2ccn(CCO)cc2)C1=O"}, {"compound_id": 3212921, "pref_name": "2',6'-DIMETHYLACETOPHENONE", "inchikey": "DDXBCZCBZGPSHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-7-5-4-6-8(2)10(7)9(3)11/h4-6H,1-3H3", "smiles": "CC(=O)c1c(C)cccc1C"}, {"compound_id": 3227907, "pref_name": "1-ETHYL-2-METHYL-3-(1-OXOPROPOXY)PROPYL BUTYRATE", "inchikey": "FWDZBBIKQATTEH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O4/c1-5-8-13(15)17-11(6-2)10(4)9-16-12(14)7-3/h10-11H,5-9H2,1-4H3", "smiles": "O=C(OCC(C)C(OC(=O)CCC)CC)CC"}, {"compound_id": 3458247, "pref_name": "[1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL]-(4-PYRIDIN-4-YL-PIPERAZIN-1-YL)METHANONE", "inchikey": "VJFLGBRUAIWBES-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N6O/c31-24(29-16-14-28(15-17-29)20-8-12-26-13-9-20)22-18-30(21-4-2-1-3-5-21)27-23(22)19-6-10-25-11-7-19/h1-13,18H,14-17H2", "smiles": "O=C(N1CCN(CC1)c2ccncc2)c3cn(nc3c4ccncc4)c5ccccc5"}, {"compound_id": 3432928, "pref_name": "3-CHLORO-3-METHYL-1-TRIFLUOROMETHYL-CYCLOBUTANECARBOXYLIC ACID [(R)-1-(4-BROMO-PHENYL)-ETHYL]-AMIDE ", "inchikey": "LEYXBSWEVKZDEW-OWYVNGRQSA-N", "inchi": "InChI=1S/C15H16BrClF3NO/c1-9(10-3-5-11(16)6-4-10)21-12(22)14(15(18,19)20)7-13(2,17)8-14/h3-6,9H,7-8H2,1-2H3,(H,21,22)/t9-,13-,14-/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@]1(C[C@](C)(Cl)C1)C(F)(F)F)c2ccc(Br)cc2"}, {"compound_id": 3235086, "pref_name": "1-TETRADECANAMINE, N,N-DIMETHYL-, N-OXIDE", "inchikey": "ONHFWHCMZAJCFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3", "smiles": "CCCCCCCCCCCCCC[N+](C)(C)[O-]"}, {"compound_id": 3246790, "pref_name": "4-[[5-(AMINOCARBONYL)-2-METHOXYPHENYL]AZO]-N-(4-CHLORO-2,5-DIMETHOXYPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "UECWPDGYSGHWIE-UHFFFAOYSA-N", "inchi": "InChI=1/C27H23ClN4O6/c1-36-21-9-8-15(26(29)34)11-20(21)31-32-24-16-7-5-4-6-14(16)10-17(25(24)33)27(35)30-19-13-22(37-2)18(28)12-23(19)38-3/h4-13,33H,1-3H3,(H2,29,34)(H,30,35)", "smiles": "O=C(N)C1=CC=C(OC)C(N=NC2=C(O)C(=CC=3C=CC=CC23)C(=O)NC4=CC(OC)=C(Cl)C=C4OC)=C1"}, {"compound_id": 3193325, "pref_name": "2-METHYLOCTANE-1,8-DIOL", "inchikey": "SDQROPCSKIYYAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O2/c1-9(8-11)6-4-2-3-5-7-10/h9-11H,2-8H2,1H3", "smiles": "CC(CO)CCCCCCO"}, {"compound_id": 3232777, "pref_name": "4-HEPTANAMINE, 2,6-DIMETHYL-", "inchikey": "MBQBDXBBWYTVSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N/c1-7(2)5-9(10)6-8(3)4/h7-9H,5-6,10H2,1-4H3", "smiles": "CC(C)CC(N)CC(C)C"}, {"compound_id": 3208285, "pref_name": "4-[(2,6-DIBROMO-4-NITROPHENYL)AZO]-N,N-DIETHYL-M-TOLUIDINE", "inchikey": "PQCULTOIAQBXSU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18Br2N4O2/c1-4-22(5-2)12-6-7-16(11(3)8-12)20-21-17-14(18)9-13(23(24)25)10-15(17)19/h6-10H,4-5H2,1-3H3", "smiles": "O=[N+]([O-])C1=CC(Br)=C(N=NC2=CC=C(C=C2C)N(CC)CC)C(Br)=C1"}, {"compound_id": 3443921, "pref_name": "1-(2,5-DICHLORO-PHENYL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "XMPRGWQOCMBPNS-SOFGYWHQSA-N", "inchi": "InChI=1S/C24H25Cl2NO4/c1-27-11-9-15(10-12-27)23-22(30-3)14-21(29-2)17(24(23)31-4)6-8-20(28)18-13-16(25)5-7-19(18)26/h5-9,13-14H,10-12H2,1-4H3/b8-6+", "smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\\C=C\\C(=O)c3cc(Cl)ccc3Cl"}, {"compound_id": 3221396, "pref_name": "PENTANAMIDE, N-(2,4-DICHLOROPHENYL)-4,4-DIMETHYL-3-OXO-", "inchikey": "NUIAEWCYEUQGBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl2NO2/c1-13(2,3)11(17)7-12(18)16-10-5-4-8(14)6-9(10)15/h4-6H,7H2,1-3H3,(H,16,18)", "smiles": "CC(C)(C)C(=O)CC(=O)Nc1ccc(Cl)cc1Cl"}, {"compound_id": 3429977, "pref_name": "1-(3-FLUOROPHENETHYL)-3-(THIAZOL-2-YL)THIOUREA ", "inchikey": "NDHSDDFIIZKISX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12FN3S2/c13-10-3-1-2-9(8-10)4-5-14-11(17)16-12-15-6-7-18-12/h1-3,6-8H,4-5H2,(H2,14,15,16,17)", "smiles": "Fc1cccc(CCNC(=S)Nc2nccs2)c1"}, {"compound_id": 3196273, "pref_name": "3,3',5,5'-TETRABROMOBISPHENOL A", "inchikey": "VEORPZCZECFIRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3", "smiles": "CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3426683, "pref_name": "4-HYDROXYBENZALDEHYDE", "inchikey": "RGHHSNMVTDWUBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H", "smiles": "Oc1ccc(C=O)cc1"}, {"compound_id": 3195262, "pref_name": "4-OCTYL ACETATE", "inchikey": "OPYUCGUEXGXBNL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-4-6-8-10(7-5-2)12-9(3)11/h10H,4-8H2,1-3H3", "smiles": "O=C(OC(CCC)CCCC)C"}, {"compound_id": 3248052, "pref_name": "2-NITROPYRIDIN-3-AMINE", "inchikey": "GZBKVUGZEAJYHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N3O2/c6-4-2-1-3-7-5(4)8(9)10/h1-3H,6H2", "smiles": "Nc1c(nccc1)[N+](=O)[O-]"}, {"compound_id": 3441379, "pref_name": "CIS-RAC-3-ETHOXY-4-(2-ETHOXYETHYL)CYCLOPENT-1-ENE", "inchikey": "GJQOUKFHZPNIAK-QWRGUYRKSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-12-9-8-10-6-5-7-11(10)13-4-2/h5,7,10-11H,3-4,6,8-9H2,1-2H3/t10-,11-/m0/s1", "smiles": "CCOCC[C@@H]1CC=C[C@@H]1OCC"}, {"compound_id": 3247874, "pref_name": "2,3,3,3-TETRAFLUORO-2-(TRIFLUOROMETHOXY)PROPIONYL FLUORIDE", "inchikey": "GAKSVIQMUADMSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F8O2/c5-1(13)2(6,3(7,8)9)14-4(10,11)12", "smiles": "FC(=O)C(F)(OC(F)(F)F)C(F)(F)F"}, {"compound_id": 2124278, "pref_name": "INGENOL MEBUTATE", "inchikey": "VDJHFHXMUKFKET-WDUFCVPESA-N", "inchi": "InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1", "smiles": "C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C"}, {"compound_id": 3262035, "pref_name": "TETRAHYDRO-6,6-DIMETHYL-3-(1-METHYLETHYL)-2H-PYRAN-2-ONE", "inchikey": "FWUVBKJRLSFCQW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-7(2)8-5-6-10(3,4)12-9(8)11/h7-8H,5-6H2,1-4H3", "smiles": "O=C1OC(C)(C)CCC1C(C)C"}, {"compound_id": 2126638, "pref_name": "ESMIRTAZAPINE", "inchikey": "RONZAEMNMFQXRA-MRXNPFEDSA-N", "inchi": "InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m1/s1", "smiles": "CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1"}, {"compound_id": 3204632, "pref_name": "PROSAFRININE", "inchikey": "FNYMOMSUWLCHBY-UXLLHSPISA-N", "smiles": "CCC(=O)CCCCCCCCC1CCC(C(N1)C)O"}, {"compound_id": 3457995, "pref_name": "3-METHOXYL-2',4-DIHYDROXY-4',6'-DIISOPRENYLOXYCHALCONE", "inchikey": "IQYRDMZOFAIPON-VQHVLOKHSA-N", "inchi": "InChI=1S/C25H28O6/c1-16(2)10-11-30-24-14-19(31-15-17(3)4)13-22(28)25(24)21(27)9-7-18-6-8-20(26)23(12-18)29-5/h6-10,12-15,26,28H,11H2,1-5H3/b9-7+", "smiles": "COc1cc(\\C=C\\C(=O)c2c(O)cc(OC=C(C)C)cc2OCC=C(C)C)ccc1O"}, {"compound_id": 3249568, "pref_name": "1H-INDOLE-3-PROPANOL", "inchikey": "LYPSVQXMCZIRGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO/c13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12-13H,3-4,7H2", "smiles": "OCCCc1c[nH]c2c1cccc2"}, {"compound_id": 2324699, "pref_name": "DANAVOREXTON", "inchikey": "UXZAJSZFFARTEI-YRPNKDGESA-N", "inchi": "InChI=1S/C21H32N2O5S/c1-27-21(24)23-14-6-9-19(22-29(2,25)26)20(23)15-28-18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,17-20,22H,6,9-15H2,1-2H3/t17-,18+,19-,20-/m0/s1", "smiles": "COC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1"}, {"compound_id": 3452544, "pref_name": "2,3-BIS-(8-QUINOLYLOXYMETHYL)NAPTHALINE", "inchikey": "ZYCDYZKMBXMBQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22N2O2/c1-2-8-24-18-26(20-34-28-14-4-10-22-12-6-16-32-30(22)28)25(17-23(24)7-1)19-33-27-13-3-9-21-11-5-15-31-29(21)27/h1-18H,19-20H2", "smiles": "C(Oc1cccc2cccnc12)c3cc4ccccc4cc3COc5cccc6cccnc56"}, {"compound_id": 3219538, "pref_name": "DIOXATHION", "inchikey": "VBKKVDGJXVOLNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3", "smiles": "CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC"}, {"compound_id": 3216064, "pref_name": "2-ANTHRACENECARBONITRILE, 1-AMINO-4-(ETHYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-", "inchikey": "ATXPWKWYLDEURI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O2/c1-2-20-12-7-9(8-18)15(19)14-13(12)16(21)10-5-3-4-6-11(10)17(14)22/h3-7,20H,2,19H2,1H3", "smiles": "CCNc1cc(C#N)c(N)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3202315, "pref_name": "QUERCETIN-3-GLUCOSIDE", "inchikey": "OVSQVDMCBVZWGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2", "smiles": "OCC1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)C(O)C(O)C1O"}, {"compound_id": 3450265, "pref_name": "3-(1H-BENZO[D][1,2]OXAZIN-4-YL)PHENOL", "inchikey": "ORWYCUPAPJMRCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO2/c16-12-6-3-5-10(8-12)14-13-7-2-1-4-11(13)9-17-15-14/h1-8,16H,9H2", "smiles": "Oc1cccc(c1)C2=NOCc3ccccc23"}, {"compound_id": 3202666, "pref_name": "VESCALAGIN", "inchikey": "UDYKDZHZAKSYCO-JLQXGYSZSA-N", "inchi": "InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31-,34-,35+,36+/m1/s1", "smiles": "C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O"}, {"compound_id": 3201996, "pref_name": "BENZENEACETIC ACID, .ALPHA.-METHYLENE-", "inchikey": "ONPJWQSDZCGSQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11)", "smiles": "OC(=O)C(=C)c1ccccc1"}, {"compound_id": 3446718, "pref_name": "2-(4-CHLOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-5-TRIMETHYLSILYL-2-PENTANOL", "inchikey": "OUDTZLNARFNZPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24ClN3OSi/c1-22(2,3)10-4-9-16(21,11-20-13-18-12-19-20)14-5-7-15(17)8-6-14/h5-8,12-13,21H,4,9-11H2,1-3H3", "smiles": "C[Si](C)(C)CCCC(O)(Cn1cncn1)c2ccc(Cl)cc2"}, {"compound_id": 3211249, "pref_name": "3,4-DINITROPHENOL", "inchikey": "AKLOLDQYWQAREW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H", "smiles": "Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3234903, "pref_name": "NEOPENTYL GLYCOL DICAPRYLATE", "inchikey": "WFXHUBZUIFLWCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O4/c1-5-7-9-11-13-15-19(22)24-17-21(3,4)18-25-20(23)16-14-12-10-8-6-2/h5-18H2,1-4H3", "smiles": "CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC"}, {"compound_id": 3456596, "pref_name": "2-BENZOYL-6-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)BENZOIC ACID", "inchikey": "QYUPWRMUANWGGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O6/c1-26-15-11-16(27-2)22-20(21-15)28-14-10-6-9-13(17(14)19(24)25)18(23)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,24,25)", "smiles": "COc1cc(OC)nc(Oc2cccc(C(=O)c3ccccc3)c2C(=O)O)n1"}, {"compound_id": 3258172, "pref_name": "CIS-1,2,3,6-TETRAHYDROPHTHALIC ANHYDRIDE", "inchikey": "KMOUUZVZFBCRAM-OLQVQODUSA-N", "inchi": "InChI=1/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2", "smiles": "O=C1OC(=O)[C@H]2C/C=CC[C@@H]12"}, {"compound_id": 3193764, "pref_name": "1,2,4-BENZENETRICARBOXYLIC ACID, BRANCHED TRIDECYL ISODECYL\u00c2\u00a0", "inchikey": "YNKHAYUWCVQHBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H72O6/c1-6-7-8-9-10-11-12-13-14-19-24-31-46-40(43)37-29-30-38(41(44)47-32-25-20-15-17-22-27-35(2)3)39(34-37)42(45)48-33-26-21-16-18-23-28-36(4)5/h29-30,34-36H,6-28,31-33H2,1-5H3", "smiles": "CCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC(C)C)c(c1)C(=O)OCCCCCCCC(C)C"}, {"compound_id": 3193422, "pref_name": "4-AMINO-N-METHYLBENZENEMETHANESULFONAMIDE", "inchikey": "CIWNHTXCBHTWRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O2S/c1-10-13(11,12)6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3", "smiles": "CNS(=O)(=O)CC1=CC=C(N)C=C1"}, {"compound_id": 3240439, "pref_name": "6-AMINOCAPROIC ACID", "inchikey": "SLXKOJJOQWFEFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)", "smiles": "C(CCC(=O)O)CCN"}, {"compound_id": 3435263, "pref_name": "ETHYL 2-((5-METHYL-1H-1,2,4-TRIAZOL-3-YL)DISULFANYL)BENZOATE", "inchikey": "QKBQAKNTIKOOFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O2S2/c1-3-17-11(16)9-6-4-5-7-10(9)18-19-12-13-8(2)14-15-12/h4-7H,3H2,1-2H3,(H,13,14,15)", "smiles": "CCOC(=O)c1ccccc1SSc2n[nH]c(C)n2"}, {"compound_id": 3210103, "pref_name": "TRISODIUM 2-[[6-[[4-[[6-(BENZOYLAMINO)-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-3-METHYLBENZOYL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOATE", "inchikey": "YVGNBFMIOIHKHZ-MLGMXDONSA-N", "inchi": "InChI=1S/C42H30N6O12S2/c1-22-17-24(41(52)44-28-13-15-30-26(19-28)21-35(62(58,59)60)37(39(30)50)48-46-33-10-6-5-9-31(33)42(53)54)11-16-32(22)45-47-36-34(61(55,56)57)20-25-18-27(12-14-29(25)38(36)49)43-40(51)23-7-3-2-4-8-23/h2-21,36-37H,1H3,(H,43,51)(H,44,52)(H,53,54)(H,55,56,57)(H,58,59,60)/b47-45+,48-46+", "smiles": "[Na+].[Na+].[Na+].Cc1cc(ccc1NN=C/2C(=O)c3ccc(NC(=O)c4ccccc4)cc3C=C2[S]([O-])(=O)=O)C(=O)Nc5ccc6C(=O)C(=N/Nc7ccccc7C([O-])=O)/C(=Cc6c5)[S]([O-])(=O)=O"}, {"compound_id": 3437713, "pref_name": "2-CHLORO-3-[3-(3-CHLOROTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]-8-METHYLQUINOLINE", "inchikey": "ADMQJUXQNKOWNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl2N3S/c1-9-3-2-4-10-7-11(17(19)20-15(9)10)13-8-14(22-21-13)16-12(18)5-6-23-16/h2-7,13,21H,8H2,1H3", "smiles": "Cc1cccc2cc(C3CC(=NN3)c4sccc4Cl)c(Cl)nc12"}, {"compound_id": 3446313, "pref_name": "6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(4-CHLOROPHENYL)-1-(FURAN-2-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "VVDCINMPTMZWHM-DGBMOVMRSA-N", "inchi": "InChI=1S/C28H27ClN2O7/c1-28(2)37-25-24(35-16-17-7-4-3-5-8-17)23(36-26(25)38-28)20-15-21(32)30(19-12-10-18(29)11-13-19)27(33)31(20)22-9-6-14-34-22/h3-14,20,23-26H,15-16H2,1-2H3/t20?,23-,24+,25-,26-/m1/s1", "smiles": "CC1(C)O[C@H]2O[C@@H]([C@H](OCc3ccccc3)[C@H]2O1)C4CC(=O)N(C(=O)N4c5occc5)c6ccc(Cl)cc6"}, {"compound_id": 3217413, "pref_name": "1,1,1-TRICHLORO-2-PROPANONE", "inchikey": "SMZHKGXSEAGRTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3", "smiles": "CC(=O)C(Cl)(Cl)Cl"}, {"compound_id": 3211552, "pref_name": "2,3,3',4,4',5',6-HEPTACHLOROBIPHENYL", "inchikey": "TVFXBXWAXIMLAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7/c13-5-3-8(16)11(18)12(19)9(5)4-1-6(14)10(17)7(15)2-4/h1-3H", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3239496, "pref_name": "6-AMINO-M-CRESOL", "inchikey": "HCPJEHJGFKWRFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3", "smiles": "Cc1ccc(N)c(O)c1"}, {"compound_id": 3229613, "pref_name": "4-TERT-BUTYL-2,6-DINITROPHENOL", "inchikey": "NJBDTWSOYUZQPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O5/c1-10(2,3)6-4-7(11(14)15)9(13)8(5-6)12(16)17/h4-5,13H,1-3H3", "smiles": "CC(C)(C)c1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 2127669, "pref_name": "OZONE", "inchikey": "CBENFWSGALASAD-UHFFFAOYSA-N", "inchi": "InChI=1S/O3/c1-3-2", "smiles": "O=[O+][O-]"}, {"compound_id": 3193870, "pref_name": "2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-3-OL", "inchikey": "REPVLJRCJUVQFA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3", "smiles": "CC1C(O)CC2CC1C2(C)C"}, {"compound_id": 3217079, "pref_name": "[(DIBROMO-4-METHYLPHENOXY)METHYL]OXIRANE", "inchikey": "NXIFLHKNGSUALF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10Br2O2/c1-6-2-3-8(10(12)9(6)11)14-5-7-4-13-7/h2-3,7H,4-5H2,1H3", "smiles": "BrC1=C(Br)C(=CC=C1OCC2OC2)C"}, {"compound_id": 3205369, "pref_name": "PROPANENITRILE, 3-[[2-(2,5-DIOXO-1-PYRROLIDINYL)ETHYL](3-METHYLPHENYL)AMINO]-", "inchikey": "SQZMCALHUSFSRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O2/c1-13-4-2-5-14(12-13)18(9-3-8-17)10-11-19-15(20)6-7-16(19)21/h2,4-5,12H,3,6-7,9-11H2,1H3", "smiles": "Cc1cc(ccc1)N(CCC#N)CCN1C(=O)CCC1=O"}, {"compound_id": 3229388, "pref_name": "(3,4-DICHLOROPHENYL)METHOXYACETIC ACID", "inchikey": "MWZJIYRBTKZIPI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8Cl2O3/c10-7-2-1-6(3-8(7)11)4-14-5-9(12)13/h1-3H,4-5H2,(H,12,13)", "smiles": "O=C(O)COCC1=CC=C(Cl)C(Cl)=C1"}, {"compound_id": 3199734, "pref_name": "FENFLURAMINE | (+)-FENFLURAMINE", "inchikey": "DBGIVFWFUFKIQN-SECBINFHSA-N", "inchi": "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m1/s1", "smiles": "CCN[C@H](C)Cc1cccc(C(F)(F)F)c1"}, {"compound_id": 3451905, "pref_name": "4-METHYL-N-(3-(4-NITROPHENYL)-5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZO[D]THIAZOL-2-AMINE", "inchikey": "UYWJXQVXRRDGOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N7O2S/c1-13-4-2-6-17-18(13)23-21(31-17)26-27-19(14-7-9-16(10-8-14)28(29)30)24-25-20(27)15-5-3-11-22-12-15/h2-12H,1H3,(H,23,26)", "smiles": "Cc1cccc2sc(Nn3c(nnc3c4cccnc4)c5ccc(cc5)[N+](=O)[O-])nc12"}, {"compound_id": 3444311, "pref_name": "2-(4-AMINO-5-MERCAPTO-4H-1,2,4-TRIAZOL-3-YL)PHENOL", "inchikey": "RLASDFPRYXTROZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4OS/c9-12-7(10-11-8(12)14)5-3-1-2-4-6(5)13/h1-4,13H,9H2,(H,11,14)", "smiles": "Nn1c(S)nnc1c2ccccc2O"}, {"compound_id": 3440450, "pref_name": "(3-CHLORO-2-METHYL-4-METHYLSULFANYL-PHENYL)-(3-HYDROXY-2,5-DIMETHYL-3H-IMIDAZOL-4-YL)-METHANONE", "inchikey": "MJAKASLCLLMWAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN2O2S/c1-7-10(5-6-11(20-4)12(7)15)14(18)13-8(2)16-9(3)17(13)19/h5-6,19H,1-4H3", "smiles": "CSc1ccc(C(=O)c2c(C)nc(C)n2O)c(C)c1Cl"}, {"compound_id": 3193991, "pref_name": "SODIUM 4-CHLOROMERCURIOBENZOATE", "inchikey": "ZPTOQKOHSXSLGA-UHFFFAOYSA-L", "inchi": "InChI=1/C7H5O2.ClH.Hg.Na/c8-7(9)6-4-2-1-3-5-6;;;/h2-5H,(H,8,9);1H;;/q;;2*+1/p-2/rC7H5ClHgO2.Na/c8-9-6-3-1-5(2-4-6)7(10)11;/h1-4H,(H,10,11);/q;+1/p-1", "smiles": "[Na+].[O-]C(=O)c1ccc([Hg]Cl)cc1"}, {"compound_id": 3241802, "pref_name": "ISOBUTYL 3-THIENYLACETATE", "inchikey": "DEPSFIADZHYHQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2S/c1-8(2)6-12-10(11)5-9-3-4-13-7-9/h3-4,7-8H,5-6H2,1-2H3", "smiles": "CC(C)COC(=O)Cc1cscc1"}, {"compound_id": 3228260, "pref_name": "GLYCEROL DINITRATE", "inchikey": "GFVHBTOOPNJKLV-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2", "smiles": "O=[N+]([O-])OCC(O[N+](=O)[O-])CO"}, {"compound_id": 3437439, "pref_name": "2-(4-METHOXYPHENYL)-4(5)-(4-CHLOROPHENYL)IMIDAZOLE", "inchikey": "BYYAQEWAIQKQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O/c1-20-14-8-4-12(5-9-14)16-18-10-15(19-16)11-2-6-13(17)7-3-11/h2-10H,1H3,(H,18,19)", "smiles": "COc1ccc(cc1)c2nc(c[nH]2)c3ccc(Cl)cc3"}, {"compound_id": 3197345, "pref_name": "3-AMINOPHTHALIC ACID", "inchikey": "WGLQHUKCXBXUDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)", "smiles": "Nc1c(C(=O)O)c(ccc1)C(=O)O"}, {"compound_id": 3253119, "pref_name": "PURPURIN", "inchikey": "BBNQQADTFFCFGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H", "smiles": "OC1=CC(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O"}, {"compound_id": 3256263, "pref_name": "NEOCHLOROGENIC ACID", "inchikey": "CWVRJTMFETXNAD-NXLLHMKUSA-N", "inchi": "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1", "smiles": "C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O"}, {"compound_id": 3203730, "pref_name": "2-HYDROXY-2-METHYLPROPIOPHENONE", "inchikey": "XMLYCEVDHLAQEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,12H,1-2H3", "smiles": "CC(C)(O)C(=O)c1ccccc1"}, {"compound_id": 3194672, "pref_name": "8-(PHENYLAMINO)-5-[[4-[(5-SULPHO-1-NAPHTHYL)AZO]-1-NAPHTHYL]AZO]NAPHTHALENE-1-SULPHONIC ACID", "inchikey": "JWRKFFQQNVQJLW-UHFFFAOYSA-N", "inchi": "InChI=1/C36H25N5O6S2/c42-48(43,44)34-17-7-13-26-27(34)14-6-16-29(26)38-39-30-19-20-31(25-12-5-4-11-24(25)30)40-41-32-21-22-33(37-23-9-2-1-3-10-23)36-28(32)15-8-18-35(36)49(45,46)47/h1-22,37H,(H,42,43,44)(H,45,46,47)", "smiles": "OS(=O)(=O)c7cccc6c7cccc6N=Nc5ccc(N=Nc3ccc(Nc1ccccc1)c2c(cccc23)S(O)(=O)=O)c4ccccc45"}, {"compound_id": 3232251, "pref_name": "1,2:5,6-DI-O-ISOPROPYLIDENE-D-MANNITOL", "inchikey": "ODYBCPSCYHAGHA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O6/c1-11(2)15-5-7(17-11)9(13)10(14)8-6-16-12(3,4)18-8/h7-10,13-14H,5-6H2,1-4H3", "smiles": "OC(C(O)C1OC(OC1)(C)C)C2OC(OC2)(C)C"}, {"compound_id": 3216821, "pref_name": "ISOMALATHION", "inchikey": "LPQDGVLVYVULMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(13,14-3)18-4/h8H,5-7H2,1-4H3", "smiles": "CCOC(=O)CC(S[P](=O)(OC)SC)C(=O)OCC"}, {"compound_id": 3459815, "pref_name": "6-(3-CHLOROPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "PIMNZZOCHFRFFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O2S/c17-12-3-1-2-11(8-12)15-9-14(18-16(23)19-15)10-4-6-13(7-5-10)20(21)22/h1-8,15H,9H2,(H,19,23)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NC(=S)NC(C2)c3cccc(Cl)c3"}, {"compound_id": 3208687, "pref_name": "ETHANAMINE, N-(PHENYLMETHYLENE)-", "inchikey": "IIVYBNBDIDWPQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c1-2-10-8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+", "smiles": "CCN=Cc1ccccc1"}, {"compound_id": 2125636, "pref_name": "18-METHOXYCORONARIDINE", "inchikey": "DTJQBBHYRQYDEG-JNBMDGLNSA-N", "inchi": "InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14?,15-,20-,22+/m0/s1", "smiles": "COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(C2)[C@H]13"}, {"compound_id": 3243684, "pref_name": "BUTYL METHOXYDIBENZOYLMETHANE", "inchikey": "TYYHDKOVFSVWON-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22O3/c1-3-4-15-20(23-2,18(21)16-11-7-5-8-12-16)19(22)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3", "smiles": "CCCCC(C(=O)C1=CC=CC=C1)(C(=O)C2=CC=CC=C2)OC"}, {"compound_id": 3455697, "pref_name": "COCHLIOQUINONE E", "inchikey": "HXPBRLMQASJJQR-YRDJGWMFSA-N", "inchi": "InChI=1S/C28H40O7/c1-8-14(2)23(31)15(3)16-11-18(29)17-12-19-27(6,35-25(17)24(16)32)10-9-21-28(19,7)20(30)13-22(34-21)26(4,5)33/h11,14-15,19-22,30,33H,8-10,12-13H2,1-7H3/t14-,15-,19-,20-,21+,22+,27+,28-/m0/s1", "smiles": "CC[C@H](C)C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](C[C@H](O)[C@]4(C)[C@H]3C2)C(C)(C)O)C1=O"}, {"compound_id": 3438518, "pref_name": "(S)-N1-(2-(HYDROXYAMINO)-2-OXOETHYL)-N1-ISOPENTYL-N2-(5-METHYLTHIAZOL-2-YL)PYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "SVVISVSXUORPNW-ZDUSSCGKSA-N", "inchi": "InChI=1S/C17H27N5O4S/c1-11(2)6-8-21(10-14(23)20-26)17(25)22-7-4-5-13(22)15(24)19-16-18-9-12(3)27-16/h9,11,13,26H,4-8,10H2,1-3H3,(H,20,23)(H,18,19,24)/t13-/m0/s1", "smiles": "CC(C)CCN(CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)Nc2ncc(C)s2"}, {"compound_id": 3460386, "pref_name": "THIOXO-5-(3-P-TOLYL-ACRYLOYL)-DIHYDRO-PYRIMIDINE-4,6-DIONE", "inchikey": "NZQYOLLUOOLDSX-VOTSOKGWSA-N", "inchi": "InChI=1S/C14H12N2O3S/c1-8-2-4-9(5-3-8)6-7-10(17)11-12(18)15-14(20)16-13(11)19/h2-7,11H,1H3,(H2,15,16,18,19,20)/b7-6+", "smiles": "Cc1ccc(\\C=C\\C(=O)C2C(=O)NC(=S)NC2=O)cc1"}, {"compound_id": 3222966, "pref_name": "3-FLUORO-A-METHYLBENZYL ALCOHOL", "inchikey": "YESOPGLEIJQAEF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9FO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3", "smiles": "FC1=CC=CC(=C1)C(O)C"}, {"compound_id": 3259133, "pref_name": "NIVEUSIN B", "inchikey": "IWAWQWJSLDZVRM-WEYVRFMXSA-N", "smiles": "C/C=C(/C)C(=O)O[C@@H]1C[C@@]2(CC[C@@](O2)(/C(=C[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)O)C"}, {"compound_id": 3214844, "pref_name": "3-AMINO-2-METHYLPROPIONONITRILE", "inchikey": "GDIMNXJSMJSDSB-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8N2/c1-4(2-5)3-6/h4H,2,5H2,1H3", "smiles": "N#CC(C)CN"}, {"compound_id": 3452642, "pref_name": "(Z)-3-((3,5-DIMETHYL-4-(MORPHOLINE-4-CARBONYL)-1HPYRROL-2-YL)METHYLENE)-1-(3-(DIMETHYLAMINO)PROPYL)-5-FLUOROINDOLIN-2-ONE HYDROCHLORIDE", "inchikey": "IMRNLFGAHWMKIT-CRDKNBMZSA-N", "inchi": "InChI=1S/C25H31FN4O3.ClH/c1-16-21(27-17(2)23(16)25(32)29-10-12-33-13-11-29)15-20-19-14-18(26)6-7-22(19)30(24(20)31)9-5-8-28(3)4;/h6-7,14-15,27H,5,8-13H2,1-4H3;1H/b20-15-;", "smiles": "Cl.CN(C)CCCN1C(=O)\\C(=C/c2[nH]c(C)c(C(=O)N3CCOCC3)c2C)\\c4cc(F)ccc14"}, {"compound_id": 3443995, "pref_name": "N-(4-CHLOROPHENYL)-2-[6-(BENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "XXBBXKQCUBEYGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15ClN2O3S/c23-16-7-9-17(10-8-16)24-20(26)13-25-18-11-6-15(12-19(18)29-22(25)28)21(27)14-4-2-1-3-5-14/h1-12H,13H2,(H,24,26)", "smiles": "Clc1ccc(NC(=O)CN2C(=O)Sc3cc(ccc23)C(=O)c4ccccc4)cc1"}, {"compound_id": 3452130, "pref_name": "N-(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)-2-PHENYL-N-PROPYLACETAMIDE", "inchikey": "LQKUTPDIDRQGMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H43N3O3S/c1-3-22-36(33(37)26-28-13-7-4-8-14-28)31-20-24-35(25-21-31)23-19-30(29-15-9-5-10-16-29)27-34(2)40(38,39)32-17-11-6-12-18-32/h4-18,30-31H,3,19-27H2,1-2H3", "smiles": "CCCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccccc4"}, {"compound_id": 3440657, "pref_name": "ACRYLOYL ISOTHIOCYANATE", "inchikey": "WCEMVDXZPVFHAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3NOS/c1-2-4(6)5-3-7/h2H,1H2", "smiles": "C=CC(=O)N=C=S"}, {"compound_id": 3226496, "pref_name": "STEARYL METHACRYLATE", "inchikey": "HMZGPNHSPWNGEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h2,4-20H2,1,3H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3235322, "pref_name": "5-SULFOBENZENE-1,3-DICARBOXYLIC ACID", "inchikey": "CARJPEPCULYFFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)", "smiles": "OC(=O)c1cc(cc(c1)S(O)(=O)=O)C(O)=O"}, {"compound_id": 3216246, "pref_name": "ANDROST-4-ENE-3BETA,17ALPHA-DIOL", "inchikey": "AMCODAOHAKUCKB-WKPYSDFXSA-N", "inchi": "InChI=1S/C30H40N2O2S/c1-4-32(21-8-6-5-7-9-21)27-31-26(19-35-27)30(34)17-14-25-23-11-10-20-18-22(33)12-15-28(20,2)24(23)13-16-29(25,30)3/h5-9,18-19,22-25,33-34H,4,10-17H2,1-3H3/t22-,23+,24-,25-,28-,29-,30-/m0/s1", "smiles": "CCN(c1scc(n1)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c6ccccc6"}, {"compound_id": 3205090, "pref_name": "TETRATRIACONTYL METHACRYLATE", "inchikey": "OIUCPPFBFOLPIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H74O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-40-38(39)37(2)3/h2,4-36H2,1,3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3456169, "pref_name": "1-METHYL-N-(PYRIDIN-4-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "ONFNEVGRCZWOGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9F3N4O/c1-18-6-8(9(17-18)11(12,13)14)10(19)16-7-2-4-15-5-3-7/h2-6H,1H3,(H,15,16,19)", "smiles": "Cn1cc(C(=O)Nc2ccncc2)c(n1)C(F)(F)F"}, {"compound_id": 3195979, "pref_name": "BUTYL DICHLOROACETATE", "inchikey": "MASXONVJEAXEIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10Cl2O2/c1-2-3-4-10-6(9)5(7)8/h5H,2-4H2,1H3", "smiles": "CCCCOC(=O)C(Cl)Cl"}, {"compound_id": 3236707, "pref_name": "CHOLEST-5-EN-3\u00df-YL 2-ETHYLHEXANOATE", "inchikey": "MOWZDRPKXFFKDM-MTYNKIQNSA-N", "inchi": "InChI=1/C35H60O2/c1-8-10-14-26(9-2)33(36)37-28-19-21-34(6)27(23-28)15-16-29-31-18-17-30(25(5)13-11-12-24(3)4)35(31,7)22-20-32(29)34/h15,24-26,28-32H,8-14,16-23H2,1-7H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C(CC)CCCC"}, {"compound_id": 3195907, "pref_name": "4-METHYLCHRYSENE", "inchikey": "BLVHWJCLSMYFMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14/c1-13-5-4-7-15-10-11-17-16-8-3-2-6-14(16)9-12-18(17)19(13)15/h2-12H,1H3", "smiles": "CC1=C2C(C=CC3=C2C=CC2=CC=CC=C32)=CC=C1"}, {"compound_id": 3204838, "pref_name": "2,5-DI-O-TOLUIDINOTEREPHTHALIC ACID", "inchikey": "XJNWPYYRBAQKNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O4/c1-13-7-3-5-9-17(13)23-19-11-16(22(27)28)20(12-15(19)21(25)26)24-18-10-6-4-8-14(18)2/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28)", "smiles": "Cc1ccccc1Nc1c(cc(Nc2c(C)cccc2)c(c1)C(=O)O)C(=O)O"}, {"compound_id": 3222010, "pref_name": "DIBUTYL TEREPHTHALATE", "inchikey": "LQLQDKBJAIILIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3", "smiles": "CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC"}, {"compound_id": 3438070, "pref_name": "2-(1-((2-CHLOROBENZYLIDENEAMINO)METHYL)CYCLOHEXYL)ACETIC ACID", "inchikey": "INMGOJYLIWOVPJ-WOJGMQOQSA-N", "inchi": "InChI=1S/C16H20ClNO2/c17-14-7-3-2-6-13(14)11-18-12-16(10-15(19)20)8-4-1-5-9-16/h2-3,6-7,11H,1,4-5,8-10,12H2,(H,19,20)/b18-11+", "smiles": "OC(=O)CC1(C\\N=C\\c2ccccc2Cl)CCCCC1"}, {"compound_id": 3448717, "pref_name": "1-ETHYL-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "UJCMZSWNOQDRJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3/c1-4-14-10-6-8(3)7(2)5-9(10)13-11(14)12/h5-6H,4H2,1-3H3,(H2,12,13)", "smiles": "CCn1c(N)nc2cc(C)c(C)cc12"}, {"compound_id": 3234526, "pref_name": "DISODIUM 4-AMINO-5-HYDROXY-3-[(2-METHYL-5-NITROPHENYL)AZO]-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "BLEFYVHZRHIJLJ-UHFFFAOYSA-L", "inchi": "InChI=1/C23H18N6O9S2.2Na/c1-12-7-8-15(29(31)32)11-16(12)26-27-21-17(39(33,34)35)9-13-10-18(40(36,37)38)22(23(30)19(13)20(21)24)28-25-14-5-3-2-4-6-14;;/h2-11,30H,24H2,1H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(C(N=NC=2C(N)=C3C(C=C(C(N=NC=4C=CC=CC4)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])=C1)C"}, {"compound_id": 3426743, "pref_name": "6-{4-[(PYRIDIN-4-YLMETHYL)-AMINO]-PHENYL}-4,5-DIHYDRO-2H-PYRIDAZIN-3-ONE ", "inchikey": "GEJRETFRQLUDGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O/c21-16-6-5-15(19-20-16)13-1-3-14(4-2-13)18-11-12-7-9-17-10-8-12/h1-4,7-10,18H,5-6,11H2,(H,20,21)", "smiles": "O=C1CCC(=NN1)c2ccc(NCc3ccncc3)cc2"}, {"compound_id": 3201679, "pref_name": "SODIUM 9,10-DIMETHOXYANTHRACENE-2-SULPHONATE", "inchikey": "CBGQZXMEEWCJQD-UHFFFAOYSA-M", "inchi": "InChI=1/C16H14O5S.Na/c1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;/h3-9H,1-2H3,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC2=C(OC)C=3C=CC=CC3C(OC)=C2C1"}, {"compound_id": 3445757, "pref_name": "2-(4-CHLOROPHENYL)-1H-INDOLE-3-CARBALDEHYDE", "inchikey": "LISKDSDZIWRRTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClNO/c16-11-7-5-10(6-8-11)15-13(9-18)12-3-1-2-4-14(12)17-15/h1-9,17H", "smiles": "Clc1ccc(cc1)c2[nH]c3ccccc3c2C=O"}, {"compound_id": 3435577, "pref_name": "N-(4-CHLOROBENZOYL)-N'-[5-(2'-NITROPHENYL)-2-FUROYL]HYDRAZINE", "inchikey": "PSLRYDXSXPLGKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3O5/c19-12-7-5-11(6-8-12)17(23)20-21-18(24)16-10-9-15(27-16)13-3-1-2-4-14(13)22(25)26/h1-10H,(H,20,23)(H,21,24)", "smiles": "[O-][N+](=O)c1ccccc1c2oc(cc2)C(=O)NNC(=O)c3ccc(Cl)cc3"}, {"compound_id": 3197250, "pref_name": "2,2',3,3',4,4',5-HEPTABROMOBIPHENYL", "inchikey": "MUVQKYHTVKKBFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H", "smiles": "BrC1=CC=C(C(Br)=C1Br)C1=CC(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3442011, "pref_name": "1-((2-CHLOROTHIAZOL-5-YL)METHYL)-2-(NITRO(THIOCYANATO)METHYLENE)IMIDAZOLIDINE", "inchikey": "HOTYUVKKPGIQAN-BQYQJAHWSA-N", "inchi": "InChI=1S/C9H8ClN5O2S2/c10-9-13-3-6(19-9)4-14-2-1-12-7(14)8(15(16)17)18-5-11/h3,12H,1-2,4H2/b8-7+", "smiles": "[O-][N+](=O)\\C(=C/1\\NCCN1Cc2cnc(Cl)s2)\\SC#N"}, {"compound_id": 3202761, "pref_name": "TETRADECYL 1-[4-(DIETHYLAMINO)-2-ETHOXYPHENYL]-1-(1-ETHYL-2-METHYL-1H-INDOL-3-YL)-1,3-DIHYDRO-3-OXOISOBENZOFURAN-5-CARBOXYLATE", "inchikey": "QFEIWJQQKQZEFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C46H62N2O5/c1-7-12-13-14-15-16-17-18-19-20-21-24-31-52-44(49)35-27-29-39-38(32-35)45(50)53-46(39,43-34(6)48(10-4)41-26-23-22-25-37(41)43)40-30-28-36(47(8-2)9-3)33-42(40)51-11-5/h22-23,25-30,32-33H,7-21,24,31H2,1-6H3", "smiles": "O=C(OCCCCCCCCCCCCCC)C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3OCC)N(CC)CC)C=4C=5C=CC=CC5N(C4C)CC"}, {"compound_id": 3431844, "pref_name": "6-CHLORO-2-HYDRAZINYLBENZO[D]THIAZOLE ", "inchikey": "JBAIRAQEQLLZMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClN3S/c8-4-1-2-5-6(3-4)12-7(10-5)11-9/h1-3H,9H2,(H,10,11)", "smiles": "NNc1nc2ccc(Cl)cc2s1"}, {"compound_id": 3220849, "pref_name": "PENTASODIUM 5-[[6-AMINO-1-HYDROXY-3-SULPHONATO-5-[(3-SULPHONATOPHENYL)AZO]-2-NAPHTHYL]AZO]-6-ETHOXY-8-[[7-SULPHONATO-4-[(3-SULPHONATOPHENYL)AZO]NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "RCNDXBALPNORFR-UHFFFAOYSA-I", "inchi": "InChI=1/C44H33N9O17S5.5Na/c1-2-70-39-22-38(50-49-37-16-15-36(29-11-9-27(19-32(29)37)73(61,62)63)48-46-23-5-3-7-25(17-23)71(55,56)57)33-20-28(74(64,65)66)10-12-30(33)42(39)52-53-43-40(75(67,68)69)21-34-31(44(43)54)13-14-35(45)41(34)51-47-24-6-4-8-26(18-24)72(58,59)60;;;;;/h3-22,54H,2,45H2,1H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC=3C=C(OCC)C(N=NC=4C(O)=C5C=CC(N)=C(N=NC6=CC=CC(=C6)S(=O)(=O)[O-])C5=CC4S(=O)(=O)[O-])=C7C=CC(=CC37)S(=O)(=O)[O-])C=8C=C(C=CC28)S(=O)(=O)[O-])C1"}, {"compound_id": 2318781, "pref_name": "DROMETRIZOLE", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3", "smiles": "Cc1ccc(O)c(-n2nc3ccccc3n2)c1"}, {"compound_id": 3228564, "pref_name": "2-METHYLDODECANOIC ACID", "inchikey": "ONEKODVPFBOORO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12(2)13(14)15/h12H,3-11H2,1-2H3,(H,14,15)", "smiles": "O=C(O)C(C)CCCCCCCCCC"}, {"compound_id": 3440109, "pref_name": "N-(2-METHOXYPHENYL)-2{2-(3-METHOXYPHENYL)ACETYL}HYDRAZINECARBOXAMIDE", "inchikey": "TWVXKBICRKJPEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O4/c1-23-13-7-5-6-12(10-13)11-16(21)19-20-17(22)18-14-8-3-4-9-15(14)24-2/h3-10H,11H2,1-2H3,(H,19,21)(H2,18,20,22)", "smiles": "COc1cccc(CC(=O)NNC(=O)Nc2ccccc2OC)c1"}, {"compound_id": 3245243, "pref_name": "ETHYL (E)-2-DECEN-4-YNOATE", "inchikey": "KWDAVLICMDXFFU-ZHACJKMWSA-N", "inchi": "InChI=1/C12H18O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-7H2,1-2H3", "smiles": "O=C(OCC)C=CC#CCCCCC"}, {"compound_id": 3228204, "pref_name": "1-PHENYLETHYL VALERATE", "inchikey": "PTBSIZMEMKOIHX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-3-4-10-13(14)15-11(2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3", "smiles": "O=C(OC(C=1C=CC=CC1)C)CCCC"}, {"compound_id": 3199392, "pref_name": "8-ETHYL-3-[[3-(FORMYLAMINO)SALICYLOYL]AMINO]-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL BUTYRATE", "inchikey": "XGXWTVAUUWDQJF-UHFFFAOYSA-N", "inchi": "InChI=1/C23H30N2O9/c1-5-8-17(27)34-20-13(4)33-23(31)18(12(3)32-22(30)14(20)6-2)25-21(29)15-9-7-10-16(19(15)28)24-11-26/h7,9-14,18,20,28H,5-6,8H2,1-4H3,(H,24,26)(H,25,29)", "smiles": "O=CNC1=CC=CC(C(=O)NC2C(=O)OC(C)C(OC(=O)CCC)C(C(=O)OC2C)CC)=C1O"}, {"compound_id": 3439594, "pref_name": "2-(4-METHOXYPHENYL)-7-PHENYL-5-(TRIFLUOROMETHYL)-1,8-NAPHTHYRIDIN-4-AMINE", "inchikey": "VVSBVXXITLYIIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16F3N3O/c1-29-15-9-7-14(8-10-15)19-12-17(26)20-16(22(23,24)25)11-18(27-21(20)28-19)13-5-3-2-4-6-13/h2-12H,1H3,(H2,26,27,28)", "smiles": "COc1ccc(cc1)c2cc(N)c3c(cc(nc3n2)c4ccccc4)C(F)(F)F"}, {"compound_id": 3255154, "pref_name": "BUTANE, 1-[2-(2-PROPENYLOXY)ETHOXY]-", "inchikey": "RVZOYGPNLXRIEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-3-5-7-11-9-8-10-6-4-2/h4H,2-3,5-9H2,1H3", "smiles": "CCCCOCCOCC=C"}, {"compound_id": 3250403, "pref_name": "TRIPROPYLTIN CHLORIDE", "inchikey": "FVFLIQMADUVDSP-UHFFFAOYSA-M", "inchi": "InChI=1/3C3H7.ClH.Sn/c3*1-3-2;;/h3*1,3H2,2H3;1H;/q;;;;+1/p-1/rC9H21Sn.ClH/c1-4-7-10(8-5-2)9-6-3;/h4-9H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CCC[Sn+](CCC)CCC"}, {"compound_id": 3437689, "pref_name": "6-[(1H-BENZO[D]IMIDAZOL-2-YLTHIO)METHYL]-N2-O-TOLYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "KCTZZSLUGTUQST-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N7S/c1-11-6-2-3-7-12(11)20-17-24-15(23-16(19)25-17)10-26-18-21-13-8-4-5-9-14(13)22-18/h2-9H,10H2,1H3,(H,21,22)(H3,19,20,23,24,25)", "smiles": "Cc1ccccc1Nc2nc(N)nc(CSc3nc4ccccc4[nH]3)n2"}, {"compound_id": 3233581, "pref_name": "PROPANAMIDE, 2,2-DIMETHYL-", "inchikey": "XIPFMBOWZXULIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)", "smiles": "CC(C)(C)C(=O)N"}, {"compound_id": 3229889, "pref_name": "[DMADDA5]MC\u2010(H4)YR", "inchikey": "LWTYIWMPGBPRGQ-ZVRPPTPOSA-N", "inchi": "InChI=1S/C51H74N10O13/c1-27(24-28(2)40(63)26-33-12-9-8-10-13-33)15-20-36-29(3)43(65)58-38(49(71)72)21-22-41(64)61(7)32(6)46(68)55-31(5)45(67)59-39(25-34-16-18-35(62)19-17-34)48(70)60-42(50(73)74)30(4)44(66)57-37(47(69)56-36)14-11-23-54-51(52)53/h8-10,12-13,15-16,18,20,24,28-31,34-40,42,62-63H,6,11,14,17,19,21-23,25-26H2,1-5,7H3,(H,55,68)(H,56,69)(H,57,66)(H,58,65)(H,59,67)(H,60,70)(H,71,72)(H,73,74)(H4,52,53,54)/b20-15+,27-24+/t28-,29-,30-,31+,34-,35-,36-,37-,38+,39-,40-,42+/m0/s1", "smiles": "O=C(CC[C@@H](NC([C@H]([C@@H](NC([C@@H](NC([C@H]([C@@H](NC([C@H](C[C@]1(C=C[C@@H](CC1)O)[H])N2)=O)C(O)=O)C)=O)CCCNC(N)=N)=O)/C=C/C(C)=C/[C@@H]([C@H](CC3=CC=CC=C3)O)C)C)=O)C(O)=O)N(C(C(N[C@H](C)C2=O)=O)=C)C"}, {"compound_id": 3251253, "pref_name": "ACETAMIDE, N-[3-(DIPROPYLAMINO)PHENYL]-", "inchikey": "XGXZHDLFQSBZQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O/c1-4-9-16(10-5-2)14-8-6-7-13(11-14)15-12(3)17/h6-8,11H,4-5,9-10H2,1-3H3,(H,15,17)", "smiles": "CCCN(CCC)c1cc(NC(=O)C)ccc1"}, {"compound_id": 3252038, "pref_name": "1-BENZYL-4-[(4-CHLOROPHENYL)AMINO]PIPERIDINE-4-CARBONITRILE", "inchikey": "VVMOFVNFPBAHLP-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20ClN3/c20-17-6-8-18(9-7-17)22-19(15-21)10-12-23(13-11-19)14-16-4-2-1-3-5-16/h1-9,22H,10-14H2", "smiles": "N#CC1(NC2=CC=C(Cl)C=C2)CCN(CC=3C=CC=CC3)CC1"}, {"compound_id": 3236761, "pref_name": "TRIAZOPHOS", "inchikey": "AMFGTOFWMRQMEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3", "smiles": "CCOP(=S)(OCC)Oc1ncn(n1)-c1ccccc1"}, {"compound_id": 3247876, "pref_name": "4-DECYLBENZENESULFONIC ACID (C10-LAS LINEAR)", "inchikey": "UASQKKHYUPBQJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O3S/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)20(17,18)19/h11-14H,2-10H2,1H3,(H,17,18,19)", "smiles": "CCCCCCCCCCc1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3210034, "pref_name": "SODIUM 4-BROMO-2-(HYDROXYCARBAMOYL)PHENOLATE", "inchikey": "RHTIMXFFOVWNLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO3/c8-4-1-2-6(10)5(3-4)7(11)9-12/h1-3,10,12H,(H,9,11)", "smiles": "c1cc(c(cc1Br)C(=O)NO)O"}, {"compound_id": 3247193, "pref_name": "3-(BROMOMETHYL)THIOPHENE", "inchikey": "KBWHYRUAHXHHFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5BrS/c6-3-5-1-2-7-4-5/h1-2,4H,3H2", "smiles": "BrCc1cscc1"}, {"compound_id": 3213631, "pref_name": "EICOSANOIC ACID, ISOPROPYL EYSTER", "inchikey": "WLMTYYBAGSMBPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)25-22(2)3/h22H,4-21H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3207810, "pref_name": "(Z)-1-METHYL-1-(4-METHYL-3-CYCLOHEXEN-1-YL)ETHYL CINNAMATE", "inchikey": "CKYQZYGVFMSSKH-SDNWHVSQSA-N", "inchi": "InChI=1/C19H24O2/c1-15-9-12-17(13-10-15)19(2,3)21-18(20)14-11-16-7-5-4-6-8-16/h4-9,11,14,17H,10,12-13H2,1-3H3", "smiles": "O=C(OC(C)(C)C1CC=C(C)CC1)C=CC=2C=CC=CC2"}, {"compound_id": 3208207, "pref_name": "2,7-ACETYLAMINOFLUORENE", "inchikey": 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"InChI=1S/C17H20N2O/c1-13-5-7-14(8-6-13)11-15(17(2,3)4)16(20)19-10-9-18-12-19/h5-12H,1-4H3/b15-11+", "smiles": "Cc1ccc(\\C=C(/C(=O)n2ccnc2)\\C(C)(C)C)cc1"}, {"compound_id": 3208697, "pref_name": "2-[4-(TERT-BUTYL)-2-CYCLOPENTYLPHENOXY]-N-(3,5-DICHLORO-2-HYDROXY-P-TOLYL)PROPIONAMIDE", "inchikey": "PRNQILVHIGSAME-UHFFFAOYSA-N", "inchi": "InChI=1/C25H31Cl2NO3/c1-14-19(26)13-20(23(29)22(14)27)28-24(30)15(2)31-21-11-10-17(25(3,4)5)12-18(21)16-8-6-7-9-16/h10-13,15-16,29H,6-9H2,1-5H3,(H,28,30)", "smiles": "O=C(NC1=CC(Cl)=C(C(Cl)=C1O)C)C(OC2=CC=C(C=C2C3CCCC3)C(C)(C)C)C"}, {"compound_id": 3210128, "pref_name": "REBAUDIOSIDE F", "inchikey": "HYLAUKAHEAUVFE-AVBZULRRSA-N", "inchi": 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3226422, "pref_name": "4-(TRIFLUOROMETHYL)BENZYLAMINE", "inchikey": "PRDBLLIPPDOICK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H,5,12H2", "smiles": "FC(F)(F)C1=CC=C(C=C1)CN"}, {"compound_id": 3446976, "pref_name": "FLUMORPH", "inchikey": "BKBSMMUEEAWFRX-JXAWBTAJSA-N", "inchi": "InChI=1S/C21H22FNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14-", "smiles": "COc1ccc(cc1OC)\\C(=C/C(=O)N2CCOCC2)\\c3ccc(F)cc3"}, {"compound_id": 3222499, "pref_name": "N-METHYLDIETHANOLAMINE", "inchikey": "CRVGTESFCCXCTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3", "smiles": "CN(CCO)CCO"}, {"compound_id": 3252654, "pref_name": "2-METHYLHEXAN-3-OL", "inchikey": "RGRUUTLDBCWYBL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3", "smiles": "OC(CCC)C(C)C"}, {"compound_id": 3214769, "pref_name": "2',6'-DIHYDROXY-4'-METHOXYCHALCONE", "inchikey": "CUGDOWNTXKLQMD-BQYQJAHWSA-N", "inchi": "InChI=1/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3", "smiles": "O=C(C=CC=1C=CC=CC1)C=2C(O)=CC(OC)=CC2O"}, {"compound_id": 3215726, "pref_name": "1-BUTENE, 4-BROMO-", "inchikey": "DMAYBPBPEUFIHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2", "smiles": "BrCCC=C"}, {"compound_id": 3253931, "pref_name": "2-BUTYN-1-OL", "inchikey": "NEEDEQSZOUAJMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O/c1-2-3-4-5/h5H,4H2,1H3", "smiles": "CC#CCO"}, {"compound_id": 3195836, "pref_name": "1-(3,4-DICHLOROPHENYL)-3-PHENYLUREA", "inchikey": "QQYLEGFGULSHPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2N2O/c14-11-7-6-10(8-12(11)15)17-13(18)16-9-4-2-1-3-5-9/h1-8H,(H2,16,17,18)", "smiles": "Clc1ccc(NC(=O)Nc2ccccc2)cc1Cl"}, {"compound_id": 3227181, "pref_name": "1,4-DITHIANE-2,5-DIMETHANETHIOL", "inchikey": "COYTVZAYDAIHDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12S4/c7-1-5-3-10-6(2-8)4-9-5/h5-8H,1-4H2", "smiles": 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"CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O"}, {"compound_id": 3219165, "pref_name": "PROPYL THIOCYANATE", "inchikey": "VDQRHYCVPYJPHU-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7NS/c1-2-3-6-4-5/h2-3H2,1H3", "smiles": "N#CSCCC"}, {"compound_id": 3444135, "pref_name": "(1R,10S)-10-HYDROXY-1,6,6-TRIMETHYL-10-(2-OXOPROPYL)-1,2,6,7,8,9-HEXAHYDROPHENANTHRO[1,2-B]FURAN-11(10H)-ONE", "inchikey": "KZLPKGGMSDHTRS-YTEVENLXSA-N", "inchi": "InChI=1S/C22H26O4/c1-12-11-26-19-15-7-8-16-14(6-5-9-21(16,3)4)18(15)22(25,10-13(2)23)20(24)17(12)19/h7-8,12,25H,5-6,9-11H2,1-4H3/t12-,22-/m0/s1", "smiles": "C[C@H]1COC2=C1C(=O)[C@](O)(CC(=O)C)c3c4CCCC(C)(C)c4ccc23"}, {"compound_id": 3252057, "pref_name": "N-(2,5-DICHLOROPENTYL)-2,3-DIHYDRO-7-(N-METHYLSULPHAMOYL)-1,4-BENZODIOXIN-5-CARBOXAMIDE", "inchikey": "BBCZXKQLUMQEFC-UHFFFAOYSA-N", "inchi": 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"MQXWPWOCXGARRK-HJGJAMNPSA-N", "inchi": "InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)/t13-,19-", "smiles": "NC(=O)c1ccn(-c2cnc(NC[C@]3(c4ncccc4F)C[C@H](F)C3)nc2)c1"}, {"compound_id": 3447870, "pref_name": "OBLONGANOSIDE C", "inchikey": "SPUDUDKXAYSWJF-YNGDLQNLSA-N", "inchi": "InChI=1S/C41H64O13/c1-20-9-14-41(36(50)54-35-33(49)31(47)30(46)24(17-42)52-35)16-15-39(5)22(28(41)21(20)2)7-8-26-37(3)12-11-27(53-34-32(48)29(45)23(44)18-51-34)38(4,19-43)25(37)10-13-40(26,39)6/h7,20,23-27,29-35,42-49H,8-19H2,1-6H3/t20-,23-,24-,25-,26-,27+,29+,30-,31+,32-,33-,34+,35+,37+,38+,39-,40-,41+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)C2=C1C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O"}, {"compound_id": 2127343, "pref_name": "METHOXYAMINE HYDROCHLORIDE", "inchikey": "XNXVOSBNFZWHBV-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5NO.ClH/c1-3-2;/h2H2,1H3;1H", "smiles": "CON.Cl"}, {"compound_id": 3253752, "pref_name": "CYCLOHEXYL TOLUATE", "inchikey": "BDOUOWCUFMJLNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O2/c1-11-6-5-7-12(10-11)14(15)16-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9H2,1H3", "smiles": "Cc1cccc(c1)C(=O)OC2CCCCC2"}, {"compound_id": 3455158, "pref_name": "(6-SEC-BUTYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-PROPYL-AMINE", "inchikey": "ICIYCDDVPSRZPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22NO2PS/c1-4-8-15-18(19)16-10-13-9-12(11(3)5-2)6-7-14(13)17-18/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,15,19)", "smiles": "CCCNP1(=S)OCc2cc(ccc2O1)C(C)CC"}, {"compound_id": 3432577, "pref_name": "METOLACHOR", "inchikey": "WVQBLGZPHOPPFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3", "smiles": "CCc1cccc(C)c1N(C(C)COC)C(=O)CCl"}, {"compound_id": 3202553, "pref_name": "1,1-DI-ISOBUTOXYPROPANE", "inchikey": 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"C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)C(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O"}, {"compound_id": 3193665, "pref_name": "CAPRYLYL GLYCOL", "inchikey": "WDFRNBJHDMUMBL-SFXMZLMHSA-M", "inchi": "InChI=1S/C24H40O4.Na/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15?,16-,17-,18+,19+,20-,22?,23?,24?;/m0./s1", "smiles": "C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@H]2C1(CC[C@@H]3C2[C@H](CC4C3(CC[C@@H](C4)O)C)O)C.[Na+]"}, {"compound_id": 3252999, "pref_name": "SODIUM 4-AMINO-5-HYDROXY-6-[(2-HYDROXY-3,5-DINITROPHENYL)AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "YMFGKYYZIZXBLU-UHFFFAOYSA-M", "inchi": "InChI=1/C16H11N5O9S.Na/c17-9-2-4-13(31(28,29)30)8-1-3-10(16(23)14(8)9)18-19-11-5-7(20(24)25)6-12(15(11)22)21(26)27;/h1-6,22-23H,17H2,(H,28,29,30);/q;+1/p-1", "smiles": 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"InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F"}, {"compound_id": 2322335, "pref_name": "FLUORESCEIN LISICOL", "inchikey": "KHNJPPGHIWPDLG-DXNXUNFASA-N", "inchi": "InChI=1S/C51H63N3O11S/c1-26(33-14-15-37-45-38(25-43(59)50(33,37)3)49(2)18-17-31(57)20-27(49)21-40(45)58)7-16-44(60)54-39(46(61)62)6-4-5-19-52-48(66)53-28-8-11-34-32(22-28)47(63)65-51(34)35-12-9-29(55)23-41(35)64-42-24-30(56)10-13-36(42)51/h8-13,22-24,26-27,31,33,37-40,43,45,55-59H,4-7,14-21,25H2,1-3H3,(H,54,60)(H,61,62)(H2,52,53,66)/t26-,27+,31-,33-,37+,38+,39+,40-,43+,45+,49+,50-/m1/s1", "smiles": "C[C@H](CCC(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3248180, "pref_name": "METHYL 3,4,5-TRIMETHOXYANTHRANILATE", "inchikey": 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"InChI=1S/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2", "smiles": "Nc1c(Br)cc(cc1C#N)[N+](=O)[O-]"}, {"compound_id": 3439784, "pref_name": "N'-(4-CHLOROBENZYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "OIWZFDJQDCTQHJ-LZYBPNLTSA-N", "inchi": "InChI=1S/C14H15ClN4O2/c1-10-2-7-14(21)19(18-10)9-13(20)17-16-8-11-3-5-12(15)6-4-11/h3-6,8H,2,7,9H2,1H3,(H,17,20)/b16-8+", "smiles": "CC1=NN(CC(=O)N\\N=C\\c2ccc(Cl)cc2)C(=O)CC1"}, {"compound_id": 3260659, "pref_name": "UNDECANE, 1,1-DIMETHOXY-", "inchikey": "FBJUQTUWWCVIDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O2/c1-4-5-6-7-8-9-10-11-12-13(14-2)15-3/h13H,4-12H2,1-3H3", "smiles": "CCCCCCCCCCC(OC)OC"}, {"compound_id": 3248990, "pref_name": "(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)ISOPROPOXYDIHYDROXYSILANE", "inchikey": "DYUYMJMZPDJHIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13F13O3Si/c1-5(2)27-28(25,26)4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5,25-26H,3-4H2,1-2H3", "smiles": "FC(CC[Si](O)(O)OC(C)C)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3194314, "pref_name": "N-(2-AMINO-4-CARBOXY-1-HYDROXYBUTYLIDENE)TRYPTOPHAN", "inchikey": "LLEUXCDZPQOJMY-AAEUAGOBSA-N", "inchi": "InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1", "smiles": "N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O"}, {"compound_id": 2127673, "pref_name": "PACTIMIBE", "inchikey": "TXIIZHHIOHVWJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)", "smiles": "CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21"}, {"compound_id": 3260988, "pref_name": "HESPERETIN", "inchikey": "AIONOLUJZLIMTK-AWEZNQCLSA-N", "inchi": "InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1", "smiles": "COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O"}, {"compound_id": 3205837, "pref_name": "MC-M(O)R", "inchikey": "RUYWGLHBHWTKHT-SSYCBDRMSA-N", "inchi": "InChI=1S/C48H72N10O13S/c1-26(24-27(2)37(71-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-35(21-23-72(9)70)45(65)57-39(47(68)69)29(4)41(61)54-34(44(64)53-33)16-13-22-51-48(49)50/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+,72?/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCS(C)=O)=O)=O)=O)=O"}, {"compound_id": 3427831, "pref_name": "3-[2-(2-HYDROXY-ETHYL)-PIPERIDIN-1-YL]-N-(7-{3-[2-(2-HYDROXY-ETHYL)-PIPERIDIN-1-YL]-PROPIONYLAMINO}-9-OXO-9H-FLUOREN-2-YL)-PROPIONAMIDE ", "inchikey": "WOFJHYYVUMFSQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H44N4O5/c38-19-13-25-5-1-3-15-36(25)17-11-31(40)34-23-7-9-27-28-10-8-24(22-30(28)33(42)29(27)21-23)35-32(41)12-18-37-16-4-2-6-26(37)14-20-39/h7-10,21-22,25-26,38-39H,1-6,11-20H2,(H,34,40)(H,35,41)", "smiles": "OCCC1CCCCN1CCC(=O)Nc2ccc3c(c2)C(=O)c4cc(NC(=O)CCN5CCCCC5CCO)ccc34"}, {"compound_id": 2318652, "pref_name": "PRACTOLOL", "inchikey": "DURULFYMVIFBIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)", "smiles": "CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1"}, {"compound_id": 3450107, "pref_name": "1-(2-BUTOXYETHOXY)-4-PHENOXYBENZENE", "inchikey": "JXENVKYPVSMCFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O3/c1-2-3-13-19-14-15-20-16-9-11-18(12-10-16)21-17-7-5-4-6-8-17/h4-12H,2-3,13-15H2,1H3", "smiles": "CCCCOCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3239760, "pref_name": "ZINC SULPHIDE", "inchikey": "DRDVZXDWVBGGMH-UHFFFAOYSA-N", "inchi": "InChI=1S/S.Zn/q-2;+2", "smiles": "[S--].[Zn++]"}, {"compound_id": 3443605, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(4-NITROPHENYL)AMIDE", "inchikey": "PFKIJEJCIOOXHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O6/c26-9-8-24-11-16(21(29)23-12-3-5-13(6-4-12)25(30)31)20(28)15-10-17(27)18-14(19(15)24)2-1-7-22-18/h1-7,10-11,26-27H,8-9H2,(H,23,29)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(cc2)[N+](=O)[O-])C(=O)c3cc(O)c4ncccc4c13"}, {"compound_id": 3436692, "pref_name": "N-[1-(4-METHOXYBENZOYL)-3,5-DIMETHYLPYRAZOLE-4-YL]-4-METHOXYBENZAMIDE", "inchikey": "PJCSVXHHMMITPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O4/c1-13-19(22-20(25)15-5-9-17(27-3)10-6-15)14(2)24(23-13)21(26)16-7-11-18(28-4)12-8-16/h5-12H,1-4H3,(H,22,25)", "smiles": "COc1ccc(cc1)C(=O)Nc2c(C)nn(C(=O)c3ccc(OC)cc3)c2C"}, {"compound_id": 3218340, "pref_name": "19-PENTACYCLO[14.2.1.03,8.09,18.012,17]NONADECA-1,3,5,7,9(18),10,12(17),13,15-NONAENYL HYDROGEN SULFATE", "inchikey": "YFIKGULYFBLKNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O4S/c20-24(21,22)23-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(19)18(14)17(11)15/h1-10,19H,(H,20,21,22)", "smiles": "c1ccc2c(c1)cc1c3c2ccc2cccc(c32)C1OS(=O)(=O)O"}, {"compound_id": 3428560, "pref_name": "(5-BENZYL-4,4,6-TRIOXO-5,6-DIHYDRO-4H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-7-YL)-ACETONITRILE ", "inchikey": "OXCBPKZYTDEQDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O3S2/c15-6-7-16-12-9-21-10-13(12)22(19,20)17(14(16)18)8-11-4-2-1-3-5-11/h1-5,9-10H,7-8H2", "smiles": "O=C1N(CC#N)c2cscc2S(=O)(=O)N1Cc3ccccc3"}, {"compound_id": 3232102, "pref_name": "BRASOFENSINE", "inchikey": "NRLIFEGHTNUYFL-QJDHNRDASA-N", "inchi": "InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11-,12+,13+,16+/m0/s1", "smiles": "CO/N=C/[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C"}, {"compound_id": 2320185, "pref_name": "LB-102", "inchikey": "NXKXZXNNWRYXRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29N3O4S/c1-5-21-9-7-8-13(21)12-20-18(22)14-10-17(26(23,24)6-2)15(19-3)11-16(14)25-4/h10-11,13,19H,5-9,12H2,1-4H3,(H,20,22)", "smiles": "CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(NC)cc1OC"}, {"compound_id": 3236871, "pref_name": "OSTRUTHOL", "inchikey": "WXULKGXQMWVWMP-OMLDUKLJSA-N", "inchi": "InChI=1S/C21H22O7/c1-5-12(2)20(23)28-17(21(3,4)24)11-26-19-13-6-7-18(22)27-16(13)10-15-14(19)8-9-25-15/h5-10,17,24H,11H2,1-4H3/b12-5-/t17-/m1/s1", "smiles": "C/C=C(/C)C(=O)O[C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O"}, {"compound_id": 3198956, "pref_name": "7-(1-HYDROXYBUTOXY)-3,4,4A,5,6,7,8,8A-OCTAHYDRO-2H-CHROMEN-2-OL", "inchikey": "GCOXHNLTYHXVNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-2-3-12(14)16-10-6-4-9-5-7-13(15)17-11(9)8-10/h9-15H,2-8H2,1H3", "smiles": "CCCC(O)OC1CCC2CCC(O)OC2C1"}, {"compound_id": 3210142, "pref_name": "4-PHENYLPHENOL, SODIUMSALT", "inchikey": "PJOIPAGEBPZNSD-UHFFFAOYSA-M", "inchi": 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"InChI=1/C31H22Cl2N8O12S4.4Na/c1-14-10-25(15(2)9-24(14)34-31-36-29(32)35-30(33)37-31)40-38-23-8-7-22(18-5-3-16(11-20(18)23)54(42,43)44)39-41-28-21-12-17(55(45,46)47)4-6-19(21)26(56(48,49)50)13-27(28)57(51,52)53;;;;/h3-13H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,34,35,36,37);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC=3C4=CC(=CC=C4C(=CC3S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])=CC=C(N=NC=5C=C(C(=CC5C)NC=6N=C(Cl)N=C(Cl)N6)C)C2C1"}, {"compound_id": 3448425, "pref_name": "METHYL N-DIPHENYLPHOSPHORYL-P,P-DIPHENYLPHOSPHINIMIDOTHIOATE", "inchikey": "DGMDFLKWESUEBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23NOP2S/c1-30-29(24-18-10-4-11-19-24,25-20-12-5-13-21-25)26-28(27,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h2-21H,1H3", "smiles": "CSP(=NP(=O)(c1ccccc1)c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3444417, "pref_name": "2-(2-AMINO-9-(PHENYLSULFONYL)-9H-PURIN-6-YLAMINO)-N-(6-METHYLBENZO[D]THIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "LQCNZPMNLHEARM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N9O3S3/c1-12-7-8-14-15(9-12)36-22(26-14)30-21(35)27-16(32)10-24-18-17-19(29-20(23)28-18)31(11-25-17)37(33,34)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H3,23,24,28,29)(H2,26,27,30,32,35)", "smiles": "Cc1ccc2nc(NC(=S)NC(=O)CNc3nc(N)nc4c3ncn4S(=O)(=O)c5ccccc5)sc2c1"}, {"compound_id": 3458329, "pref_name": "(S)-2-[[(2E,4E)-5-(1,3-BENZODIOXOL-5-YL)PENTA-2,4-DIENOYL]AMINO]-3-(1H-IMIDAZOL-4-YL)PROPANOIC ACID", "inchikey": "CBPGNEJLNIOISU-WTWSJCBWSA-N", "inchi": "InChI=1S/C18H17N3O5/c22-17(21-14(18(23)24)8-13-9-19-10-20-13)4-2-1-3-12-5-6-15-16(7-12)26-11-25-15/h1-7,9-10,14H,8,11H2,(H,19,20)(H,21,22)(H,23,24)/b3-1+,4-2+/t14-/m0/s1", "smiles": "OC(=O)[C@H](Cc1cnc[nH]1)NC(=O)\\C=C\\C=C\\c2ccc3OCOc3c2"}, {"compound_id": 3459267, "pref_name": "12-(1-ALLYL-6-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,4-DIHYDRO-1H-BENZO[B]XANTHENE-1,6,11(2H,12H)-TRIONE", "inchikey": "CEIQTWTWXXSRHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H23NO5/c1-3-13-31-21-12-11-16(2)14-17(21)15-20(30(31)35)24-25-22(32)9-6-10-23(25)36-29-26(24)27(33)18-7-4-5-8-19(18)28(29)34/h3-5,7-8,11-12,14-15,24H,1,6,9-10,13H2,2H3", "smiles": "Cc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C4=C(CCCC4=O)OC5=C3C(=O)c6ccccc6C5=O"}, {"compound_id": 3460458, "pref_name": "5-(2-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "XTHUIXNTYMTWQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4O3/c1-26-19-5-3-2-4-18(19)24-10-8-23(9-11-24)12-13-27-15-6-7-16-17(14-15)22-20(25)21-16/h2-7,14H,8-13H2,1H3,(H2,21,22,25)", "smiles": "COc1ccccc1N2CCN(CCOc3ccc4NC(=O)Nc4c3)CC2"}, {"compound_id": 3434024, "pref_name": "(5-(4-CHLOROPHENYL)FURAN-2-YL)METHYL 2-CHLOROBENZOYLCARBAMATE", "inchikey": "JHQRKEUHTQDVSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl2NO4/c20-13-7-5-12(6-8-13)17-10-9-14(26-17)11-25-19(24)22-18(23)15-3-1-2-4-16(15)21/h1-10H,11H2,(H,22,23,24)", "smiles": "Clc1ccc(cc1)c2oc(COC(=O)NC(=O)c3ccccc3Cl)cc2"}, {"compound_id": 3259216, "pref_name": "ERUCIFOLINE N-OXIDE", "inchikey": "IJAULDQGSBFPPG-HHXOVEJCSA-N", "inchi": "InChI=1S/C18H23NO7/c1-3-11-8-18(10-20)17(2,26-18)16(22)24-9-12-4-6-19(23)7-5-13(14(12)19)25-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18+,19?/m1/s1", "smiles": "C/C=C1/C[C@@]2([C@@](O2)(C(=O)OCC3=CC[N+]4([C@H]3[C@@H](CC4)OC1=O)[O-])C)CO"}, {"compound_id": 3205555, "pref_name": "6-CHLORO-1,1,3,3-TETRAMETHYLINDAN-5-OL", "inchikey": "PMWJZWDTSSMFEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClO/c1-12(2)7-13(3,4)9-6-11(15)10(14)5-8(9)12/h5-6,15H,7H2,1-4H3", "smiles": "CC1(C)CC(C)(C)c2c1cc(O)c(Cl)c2"}, {"compound_id": 2324942, "pref_name": "MOBOCERTINIB SUCCINATE", "inchikey": "YXYAEUMTJQGKHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39N7O4.C4H6O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26;5-3(6)1-2-4(7)8/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36);1-2H2,(H,5,6)(H,7,8)", "smiles": "C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.O=C(O)CCC(=O)O"}, {"compound_id": 3443183, "pref_name": "2-HYDROXYETHYL 5-(3-(4-(METHOXYCARBONYL)-4-PHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "CDNYTLWZUIHITF-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H40N4O8/c1-22-27(29(24-10-12-26(13-11-24)37(42)43)28(23(2)35-22)31(40)45-21-20-38)30(39)34-16-7-17-36-18-14-33(15-19-36,32(41)44-3)25-8-5-4-6-9-25/h4-6,8-13,29,35,38H,7,14-21H2,1-3H3,(H,34,39)", "smiles": "COC(=O)C1(CCN(CCCNC(=O)C2=C(C)NC(=C(C2c3ccc(cc3)[N+](=O)[O-])C(=O)OCCO)C)CC1)c4ccccc4"}, {"compound_id": 3427388, "pref_name": "2-ACETYL-7-METHOXY-BENZOFURAN-4-CARBOXYLIC ACID (5-CHLORO-PYRIMIDIN-4-YL)-AMIDE ", "inchikey": "RAFCFNZBQHYJSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O4/c1-8(21)13-5-10-9(3-4-12(23-2)14(10)24-13)16(22)20-15-11(17)6-18-7-19-15/h3-7H,1-2H3,(H,18,19,20,22)", "smiles": "COc1ccc(C(=O)Nc2ncncc2Cl)c3cc(oc13)C(=O)C"}, {"compound_id": 3253220, "pref_name": "1-BROMOOCTADECANE", "inchikey": "WSULSMOGMLRGKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCBr"}, {"compound_id": 3211167, "pref_name": "(E)-5-NONYLIDENEFURAN-2(5H)-ONE", "inchikey": "IJOKSZJPYRAWLL-FMIVXFBMSA-N", "inchi": "InChI=1/C13H20O2/c1-2-3-4-5-6-7-8-9-12-10-11-13(14)15-12/h9-11H,2-8H2,1H3", "smiles": "CCCCCCCCC=C/1OC(=O)C=C1"}, {"compound_id": 3429807, "pref_name": "N-BENZYL-4-METHOXYANILINE", "inchikey": "LIJJGMDKVVOEFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO/c1-16-14-9-7-13(8-10-14)15-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3", "smiles": "COc1ccc(NCc2ccccc2)cc1"}, {"compound_id": 3443373, "pref_name": "3-(3-AMINO-4-(BENZO[D]THIAZOL-2-YL)-5-MERCAPTOTHIOPHENE-2-CARBONYL)-2H-CHROMEN-2-ONE", "inchikey": "CILZOCYIMFFBIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12N2O3S3/c22-16-15(19-23-12-6-2-4-8-14(12)28-19)21(27)29-18(16)17(24)11-9-10-5-1-3-7-13(10)26-20(11)25/h1-9,27H,22H2", "smiles": "Nc1c(sc(S)c1c2nc3ccccc3s2)C(=O)C4=Cc5ccccc5OC4=O"}, {"compound_id": 3222039, "pref_name": "IRIDIN", "inchikey": "LNQCUTNLHUQZLR-OZJWLQQPSA-N", "inchi": "InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1", "smiles": "COC1=CC(=CC(O)=C1OC)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C(O)=C2C1=O"}, {"compound_id": 3458152, "pref_name": "1-(2-NITRO)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "SDSHPUPPBJPMOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9N7O2/c24-23(25)12-8-4-2-6-10(12)14-19-21-16-20-18-13-9-5-1-3-7-11(9)17-15(13)22(14)16/h1-8,17H", "smiles": "[O-][N+](=O)c1ccccc1c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3255495, "pref_name": "2-METHOXY-5-NITROBENZONITRILE", "inchikey": "LTYIIDMVVUWOGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O3/c1-13-8-3-2-7(10(11)12)4-6(8)5-9/h2-4H,1H3", "smiles": "COc1c(cc(cc1)[N+](=O)[O-])C#N"}, {"compound_id": 3436367, "pref_name": "3-(3-DIETHYLAMINO-2-HYDROXY-PROPYL)-KARANJONOL", "inchikey": "XOYITCALCICNBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25NO5/c1-3-25(4-2)14-17(26)15-29-24-21(27)19-10-11-20-18(12-13-28-20)23(19)30-22(24)16-8-6-5-7-9-16/h5-13,17,26H,3-4,14-15H2,1-2H3", "smiles": "CCN(CC)CC(O)COC1=C(Oc2c(ccc3occc23)C1=O)c4ccccc4"}, {"compound_id": 3439798, "pref_name": "8-BENZYLOXY-5,6-DIHYDRO-4H-BENZO[F][1,2,4]TRIAZOLO[4,3-A]AZEPINE", "inchikey": "QLOIJKBFYUXBSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O/c1-2-5-14(6-3-1)12-22-16-9-10-17-15(11-16)7-4-8-18-20-19-13-21(17)18/h1-3,5-6,9-11,13H,4,7-8,12H2", "smiles": "C(Oc1ccc2c(CCCc3nncn23)c1)c4ccccc4"}, {"compound_id": 3230640, "pref_name": "ASEBOTOXIN IX", "inchikey": "BNSBLRVYQNQNCZ-SGRPXQBNSA-N", "inchi": "InChI=1S/C25H38O8/c1-7-18(28)33-20-21(32-13(3)26)25(31)16(10-17(27)22(25,4)5)12(2)14-8-9-15-19(29)24(14,20)11-23(15,6)30/h14-17,19-21,27,29-31H,2,7-11H2,1,3-6H3/t14-,15+,16-,17-,19+,20+,21+,23+,24+,25-/m0/s1", "smiles": "CCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C[C@@H](C2(C)C)O)C(=C)[C@H]3[C@@]14C[C@@]([C@@H]([C@H]4O)CC3)(C)O)O)OC(=O)C"}, {"compound_id": 3261439, "pref_name": "(2S,3S,4S,5R)-6-[4-(3,7-DIHYDROXY-4-OXOCHROMEN-2-YL)PHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "RKQLEENPCJRZQG-WQUGZTNDSA-N", "inchi": "InChI=1S/C21H18O11/c22-9-3-6-11-12(7-9)31-18(15(25)13(11)23)8-1-4-10(5-2-8)30-21-17(27)14(24)16(26)19(32-21)20(28)29/h1-7,14,16-17,19,21-22,24-27H,(H,28,29)/t14-,16-,17+,19-,21?/m0/s1", "smiles": "c1cc(ccc1c1c(c(=O)c2ccc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2320033, "pref_name": "COFORMYCIN", "inchikey": "YOOVTUPUBVHMPG-LODYRLCVSA-N", "inchi": "InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1", "smiles": "OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O"}, {"compound_id": 3220507, "pref_name": "TYBAMATE", "inchikey": "PRBORDFJHHAISJ-UHFFFAOYNA-N", "inchi": "InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)/t13-/m0/s1", "smiles": "CCCCNC(=O)OCC(C)(CCC)COC(=O)N"}, {"compound_id": 3440846, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-5-(5-(4-(TRIFLUOROMETHOXY)PHENYL)THIOPHEN-2-YL)-1H-1,2,4-TRIAZOLE", "inchikey": "RKNCVFKYLYEXCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12ClF4N3OS/c1-28-19(26-18(27-28)17-13(21)3-2-4-14(17)22)16-10-9-15(30-16)11-5-7-12(8-6-11)29-20(23,24)25/h2-10H,1H3", "smiles": "Cn1nc(nc1c2ccc(s2)c3ccc(OC(F)(F)F)cc3)c4c(F)cccc4Cl"}, {"compound_id": 3242611, "pref_name": "2,4,6-TRINITRO-N-(2-NITROPHENYL)ANILINE", "inchikey": "ZFEJLICGFDNABR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7N5O8/c18-14(19)7-5-10(16(22)23)12(11(6-7)17(24)25)13-8-3-1-2-4-9(8)15(20)21/h1-6,13H", "smiles": "[O-][N+](=O)c1cc(c(Nc2c(cccc2)[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3237786, "pref_name": "4-(METHYLTHIO)BUTANAL", "inchikey": "RZBUXNXJKZHGLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10OS/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3", "smiles": "CSCCCC=O"}, {"compound_id": 3211898, "pref_name": "9,10-ANTHRACENEDIOL, 1,4-DIHYDRO-", "inchikey": "XNGBCVRGPNWAGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,15-16H,7-8H2", "smiles": "Oc1c2ccccc2c(O)c2c1CC=CC2"}, {"compound_id": 2326215, "pref_name": "DARIDOREXANT HYDROCHLORIDE", "inchikey": "HJVGDXBEMFHGKI-BQAIUKQQSA-N", "inchi": "InChI=1S/C23H23ClN6O2.ClH/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30;/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28);1H/t23-;/m0./s1", "smiles": "COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl"}, {"compound_id": 2127995, "pref_name": "RAMATROBAN", "inchikey": "LDXDSHIEDAPSSA-OAHLLOKOSA-N", "inchi": "InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1", "smiles": "O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2"}, {"compound_id": 3459229, "pref_name": "(7-(4-METHOXYPHENYL)-5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-HYDRAZINE", "inchikey": "MMAVPPVRNUUMCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N5O/c1-31-20-14-12-19(13-15-20)30-23(18-10-6-3-7-11-18)21(17-8-4-2-5-9-17)22-24(29-26)27-16-28-25(22)30/h2-16,22,25H,26H2,1H3,(H,27,28,29)", "smiles": "COc1ccc(cc1)N2C3N=CN=C(NN)C3C(=C2c4ccccc4)c5ccccc5"}, {"compound_id": 3259798, "pref_name": "3-(P-TERT-BUTYLPHENYL)-2-METHYLPROPIONONITRILE", "inchikey": "IJCFINYXARJUNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19N/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,11H,9H2,1-4H3", "smiles": "N#CC(C)CC1=CC=C(C=C1)C(C)(C)C"}, {"compound_id": 3446190, "pref_name": "5-(4-CHLOROPHENYL)ISOXAZOLE-3-CARBOHYDRAZIDE", "inchikey": "LAFWUHGEVDKVFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClN3O2/c11-7-3-1-6(2-4-7)9-5-8(14-16-9)10(15)13-12/h1-5H,12H2,(H,13,15)", "smiles": "NNC(=O)c1cc(on1)c2ccc(Cl)cc2"}, {"compound_id": 3430554, "pref_name": "SABINENE", "inchikey": "NDVASEGYNIMXJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3", "smiles": "CC(C)C12CCC(=C)C1C2"}, {"compound_id": 2127574, "pref_name": "NSI-189 PHOSPHATE", "inchikey": "LWHMGALTTIYPJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N4O.H3O4P/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19;1-5(2,3)4/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24);(H3,1,2,3,4)", "smiles": "CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1.O=P(O)(O)O"}, {"compound_id": 3251785, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-DIHYDROXY-4,8-DINITRO-", "inchikey": "CUIHODIOWPLCMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)10-6(16(23)24)2-4-8(18)12(10)13(9)19/h1-4,17-18H", "smiles": "Oc1ccc(c2c1C(=O)c1c(c(O)ccc1[N+](=O)[O-])C2=O)[N+](=O)[O-]"}, {"compound_id": 3239410, "pref_name": "1-[4-CHLORO-2-(2-CHLOROBENZOYL)PHENYL]-5-(MORPHOLINOMETHYL)-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID MONOHYDROCHLORIDE", "inchikey": "NNWJPEOZCGYCLF-UHFFFAOYSA-N", "inchi": "InChI=1/C21H18Cl2N4O4.ClH/c22-13-5-6-17(15(11-13)19(28)14-3-1-2-4-16(14)23)27-18(24-20(25-27)21(29)30)12-26-7-9-31-10-8-26;/h1-6,11H,7-10,12H2,(H,29,30);1H", "smiles": "Cl.O=C(O)C=1N=C(N(N1)C2=CC=C(Cl)C=C2C(=O)C=3C=CC=CC3Cl)CN4CCOCC4"}, {"compound_id": 3452795, "pref_name": "(E)-2,6-DI-TERT-BUTYL-4-(2-(4-(METHYLSULFONYL)PHENYL)-1-PHENYLBUT-1-ENYL)PHENOL", "inchikey": "RVXAGSHPNFABBR-FVDSYPCUSA-N", "inchi": "InChI=1S/C31H38O3S/c1-9-25(21-15-17-24(18-16-21)35(8,33)34)28(22-13-11-10-12-14-22)23-19-26(30(2,3)4)29(32)27(20-23)31(5,6)7/h10-20,32H,9H2,1-8H3/b28-25-", "smiles": "CC\\C(=C(/c1ccccc1)\\c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)\\c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3428146, "pref_name": "N-[5-(1H-IMIDAZOL-4-YL)-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-1-YL]-METHANESULFONAMIDE ", "inchikey": "ITBAOQCXPVCRHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O2S/c1-21(19,20)18-14-8-4-7-11-12(14)5-2-3-6-13(11)15-9-16-10-17-15/h4,7-10,13,18H,2-3,5-6H2,1H3,(H,16,17)", "smiles": "CS(=O)(=O)Nc1cccc2C(CCCCc12)c3c[nH]cn3"}, {"compound_id": 3453510, "pref_name": "2-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-N-[2-(TRIFLUOROMETHYL)PHENYL]-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "UTVUEJQTYXWMDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10F4N4OS/c17-8-5-6-11-9(7-8)13(14(25)21-11)23-24-15(26)22-12-4-2-1-3-10(12)16(18,19)20/h1-7H,(H,21,23,25)(H2,22,24,26)", "smiles": "Fc1ccc2NC(=O)\\C(=N/NC(=S)Nc3ccccc3C(F)(F)F)\\c2c1"}, {"compound_id": 3197012, "pref_name": "(2S)-1,3,4,5,6,7HEXAHYDRO-1,1,5,5-TETRAMETHYL-2H-2,4A-METHANONAPHTHALENE-8-", "inchikey": "JQKOBLAHVJOOFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-15(2)7-5-12(10-19-11-18)14-16(3,4)13-6-8-17(14,15)9-13/h11,13H,5-10H2,1-4H3/t13-,17?/m0/s1", "smiles": "CC1(C)CCC(=C2C(C)(C)[C@H]3CCC12C3)COC=O"}, {"compound_id": 2322135, "pref_name": "ALTROPANE", "inchikey": "GTQLIPQFXVKRKJ-UNSMHXHVSA-N", "inchi": "InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1", "smiles": "COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I"}, {"compound_id": 3220299, "pref_name": "1-(2-NITRO(1,1'-BIPHENYL)-4-YL)ETHAN-1-ONE", "inchikey": "RYDDNTFGUBVICV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO3/c1-10(16)12-7-8-13(14(9-12)15(17)18)11-5-3-2-4-6-11/h2-9H,1H3", "smiles": "CC(=O)c1ccc(c2ccccc2)c(c1)[N+](=O)[O-]"}, {"compound_id": 2322131, "pref_name": "4'-THIO-2'-DEOXYCYTIDINE", "inchikey": "MOMUJZRKXYLWMH-SHYZEUOFSA-N", "inchi": "InChI=1S/C9H13N3O3S/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1", "smiles": "Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)n1"}, {"compound_id": 3262468, "pref_name": "HEPTYL-BETA-D-GLUCOPYRANOSIDE", "inchikey": "NIDYWHLDTIVRJT-UJPOAAIJSA-N", "inchi": "InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1", "smiles": "CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3258477, "pref_name": "TRANS-2-PHENYLCYCLOPROPANECARBONYL CHLORIDE", "inchikey": "SODZBMGDYKEZJG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9ClO/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2", "smiles": "O=C(Cl)C1CC1C=2C=CC=CC2"}, {"compound_id": 3254942, "pref_name": "AC1MIHGB", "inchikey": "IGBRRSIHEGCUEN-XMMPIXPASA-N", "inchi": "InChI=1S/C24H32N2/c1-4-10-21(11-5-1)20-24(22-12-6-2-7-13-22)26-18-16-25(17-19-26)23-14-8-3-9-15-23/h1-2,4-7,10-13,23-24H,3,8-9,14-20H2/t24-/m1/s1", "smiles": "C1CCC(CC1)N2CCN(CC2)C(CC3=CC=CC=C3)C4=CC=CC=C4"}, {"compound_id": 3225412, "pref_name": "4,6,7-TRIMETHYL-3H-BENZOFURAN-2-ONE", "inchikey": "JXXYXRFBCPVYOO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O2/c1-6-4-7(2)9-5-10(12)13-11(9)8(6)3/h4H,5H2,1-3H3", "smiles": "O=C1OC=2C(=C(C=C(C2C1)C)C)C"}, {"compound_id": 3231491, "pref_name": "3-(2,3-DIHYDRO-1,3-DIOXO-1H-INDEN-2-YL)-7-HYDROXYBENZO[F]QUINOLINE-9-SULPHONIC ACID", "inchikey": "HEHNFVCBKKQGPG-UHFFFAOYSA-N", "inchi": "InChI=1/C22H13NO6S/c24-19-10-11(30(27,28)29)9-16-12-5-8-18(23-17(12)7-6-13(16)19)20-21(25)14-3-1-2-4-15(14)22(20)26/h1-10,20,24H,(H,27,28,29)", "smiles": "O=C1C=2C=CC=CC2C(=O)C1C=3N=C4C=CC5=C(O)C=C(C=C5C4=CC3)S(=O)(=O)O"}, {"compound_id": 3195969, "pref_name": "BENZENEPROPANOYL CHLORIDE", "inchikey": "MFEILWXBDBCWKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "ClC(=O)CCc1ccccc1"}, {"compound_id": 3209582, "pref_name": "2-[[(1,3-DIHYDRO-1,3,3-TRIMETHYL-2H-INDOL-2-YLIDENE)METHYL]AZO]-4-NITROPHENOL", "inchikey": "AUHGAASRWDDCDD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18N4O3/c1-18(2)13-6-4-5-7-15(13)21(3)17(18)11-19-20-14-10-12(22(24)25)8-9-16(14)23/h4-11,23H,1-3H3", "smiles": "O=[N+]([O-])C1=CC=C(O)C(N=NC=C2N(C=3C=CC=CC3C2(C)C)C)=C1"}, {"compound_id": 3212496, "pref_name": "DISODIUM 6-[[1-(2-CHLORO-5-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-2-(ETHYLSULPHONYL)BENZOTHIAZOLE-7-SULPHONATE", "inchikey": "UMSTXIMOKUXALY-UHFFFAOYSA-L", "inchi": "InChI=1/C19H16ClN5O9S4.2Na/c1-3-36(27,28)19-21-12-6-7-13(17(16(12)35-19)38(32,33)34)22-23-15-9(2)24-25(18(15)26)14-8-10(37(29,30)31)4-5-11(14)20;;/h4-8,15H,3H2,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC=2C=CC=3N=C(SC3C2S(=O)(=O)[O-])S(=O)(=O)CC)C4=CC(=CC=C4Cl)S(=O)(=O)[O-]"}, {"compound_id": 3436087, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-PHENYL-4,6,7,8-TETRAHYDROCYCLOPENTA[E]PYRANO[2,3-B]PYRIDINE-3-CARBOXYLATE", "inchikey": "MLXUDSNEEBJDLN-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H22N2O3/c1-3-25-21(24)16-12(2)26-20-18(17(16)13-8-5-4-6-9-13)19(22)14-10-7-11-15(14)23-20/h4-6,8-9,17H,3,7,10-11H2,1-2H3,(H2,22,23)/t17-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCc3c(N)c2[C@H]1c4ccccc4"}, {"compound_id": 3457808, "pref_name": "2-(2-CHLOROBENZYLIDENE)-N-(4-METHYLPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "ALKRUXPMCCPSCO-LICLKQGHSA-N", "inchi": "InChI=1S/C15H14ClN3O/c1-11-6-8-13(9-7-11)18-15(20)19-17-10-12-4-2-3-5-14(12)16/h2-10H,1H3,(H2,18,19,20)/b17-10+", "smiles": "Cc1ccc(NC(=O)N\\N=C\\c2ccccc2Cl)cc1"}, {"compound_id": 3196362, "pref_name": "3-CHLOROBENZOPHENONE", "inchikey": "CPLWKNRPZVNELG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9ClO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H", "smiles": "O=C(C=1C=CC=CC1)C=2C=CC=C(Cl)C2"}, {"compound_id": 3234846, "pref_name": "CINNOLINE, 4-METHYL-", "inchikey": "KREYIEXCOLYLAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2/c1-7-6-10-11-9-5-3-2-4-8(7)9/h2-6H,1H3", "smiles": "Cc1cnnc2c1cccc2"}, {"compound_id": 3449641, "pref_name": "PERHYDROLIMONIN", "inchikey": "FNYYTFCORGLHIJ-FWDHJROPSA-N", "inchi": "InChI=1S/C26H34O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h13-15,17,19-20H,5-12H2,1-4H3/t13-,14+,15+,17+,19-,20-,23+,24+,25-,26-/m1/s1", "smiles": "CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]4CC[C@@]5(C)[C@H](OC(=O)[C@H]6O[C@@]56[C@]4(C)C(=O)C[C@@H]13)[C@@H]7CCOC7"}, {"compound_id": 3198998, "pref_name": "5-(3,5-DI-SEC-BUTYLCYCLOPENT-1-ENYL)-5-HYDROXY-3-OXOVALERIC ACID", "inchikey": "MQETZQLZTJUQHR-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22)", "smiles": "O=C(O)CC(=O)CC(O)C1=CC(CC1C(C)CC)C(C)CC"}, {"compound_id": 3262209, "pref_name": "TRISODIUM 6-[(2,4-DIAMINOPHENYL)AZO]-4-HYDROXY-3-[(4-SULPHONATO-1-NAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "PZGBEYOUNKVKNE-UHFFFAOYSA-K", "inchi": "InChI=1/C26H20N6O10S3.3Na/c27-14-5-6-20(18(28)11-14)30-31-21-12-17-13(9-23(21)44(37,38)39)10-24(45(40,41)42)25(26(17)33)32-29-19-7-8-22(43(34,35)36)16-4-2-1-3-15(16)19;;;/h1-12,33H,27-28H2,(H,34,35,36)(H,37,38,39)(H,40,41,42);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C3=CC(N=NC4=CC=C(N)C=C4N)=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=5C=CC=CC51"}, {"compound_id": 3239123, "pref_name": "2,4,6-TRICHLOROPHENYL ACETOACETATE", "inchikey": "SFXGTKMFWDFCLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl3O3/c1-5(14)2-9(15)16-10-7(12)3-6(11)4-8(10)13/h3-4H,2H2,1H3", "smiles": "CC(=O)CC(=O)Oc1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3451427, "pref_name": "2-(2-FLUORO-4-BIPHENYLYL)-N-[2-[4-(TRIFLUOROMETHYL)PHENYL]-4-OXO-1,3-THIAZOLIDINE-3-YL]PROPANAMIDE", "inchikey": "CHZHFHLMIDXVQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20F4N2O2S/c1-15(18-9-12-20(21(26)13-18)16-5-3-2-4-6-16)23(33)30-31-22(32)14-34-24(31)17-7-10-19(11-8-17)25(27,28)29/h2-13,15,24H,14H2,1H3,(H,30,33)", "smiles": "CC(C(=O)NN1C(SCC1=O)c2ccc(cc2)C(F)(F)F)c3ccc(c(F)c3)c4ccccc4"}, {"compound_id": 3222157, "pref_name": "[(2,3-DIMETHYLPHENYL)AMINO]ACETONITRILE", "inchikey": "YWJMVRHCDGQFNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12N2/c1-8-4-3-5-10(9(8)2)12-7-6-11/h3-5,12H,7H2,1-2H3", "smiles": "N#CCNC1=CC=CC(=C1C)C"}, {"compound_id": 2127411, "pref_name": "MK-8666", "inchikey": "CODQKEMYZZKQAE-QPVYNBJUSA-N", "inchi": "InChI=1S/C29H31NO6S/c1-17-10-22(35-8-5-9-37(3,33)34)11-18(2)26(17)20-7-4-6-19(12-20)16-36-25-14-21-13-23-27(24(21)15-30-25)28(23)29(31)32/h4,6-7,10-12,14-15,23,27-28H,5,8-9,13,16H2,1-3H3,(H,31,32)/t23-,27-,28+/m1/s1", "smiles": "Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)c1"}, {"compound_id": 3226904, "pref_name": "METHYL (3AR,4R,7AR)-2-METHYL-4-[(2R)-1,2,3-TRIS(ACETYLOXY)PROPYL]-3A,7A-DIHYDRO-4H-PYRANO[3,4-D][1,3]OXAZOLE-6-CARBOXYLATE", "inchikey": "NHGHQTDLCDGYEQ-FYNNLBNCSA-N", "inchi": "InChI=1S/C18H23NO10/c1-8-19-15-12(26-8)6-13(18(23)24-5)29-17(15)16(28-11(4)22)14(27-10(3)21)7-25-9(2)20/h6,12,14-17H,7H2,1-5H3/t12-,14-,15-,16+,17-/m1/s1", "smiles": "COC(=O)C1=CC2OC(C)=NC2C(O1)C(OC(C)=O)C(COC(C)=O)OC(C)=O"}, {"compound_id": 3209094, "pref_name": "2-(TERT-BUTYLAMINO)ACETIC ACID HYDROCHLORIDE", "inchikey": "TXHAHOVNFDVCCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c1-6(2,3)7-4-5(8)9/h7H,4H2,1-3H3,(H,8,9)", "smiles": "[H+].[Cl-].CC(C)(C)NCC(O)=O"}, {"compound_id": 2319529, "pref_name": "SELGANTOLIMOD", "inchikey": "HTCJUBZBSJQWBW-CQSZACIVSA-N", "inchi": "InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1", "smiles": "CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12"}, {"compound_id": 3446475, "pref_name": "LITHIUM 3-(3'-ETHOXY-3-FLUOROBIPHENYL-4-YLAMINO)ISONICOTINATE", "inchikey": "NFNSXYNMPTYYKD-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H17FN2O3.Li/c1-2-26-15-5-3-4-13(10-15)14-6-7-18(17(21)11-14)23-19-12-22-9-8-16(19)20(24)25;/h3-12,23H,2H2,1H3,(H,24,25);/q;+1/p-1", "smiles": "[Li+].CCOc1cccc(c1)c2ccc(Nc3cnccc3C(=O)[O-])c(F)c2"}, {"compound_id": 3219152, "pref_name": "2,2-DIETHOXYACETAMIDE", "inchikey": "DSKGWFQMJHBHRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO3/c1-3-9-6(5(7)8)10-4-2/h6H,3-4H2,1-2H3,(H2,7,8)", "smiles": "CCOC(OCC)C(=O)N"}, {"compound_id": 3255047, "pref_name": "GW 473178E", "inchikey": "JMPSZYHYDMQFEO-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1", "smiles": "CCN(C(C)C)C(=O)C1=CC(=CC(=C1)OCC(C)NC2=CC=NC=C2)C"}, {"compound_id": 3239411, "pref_name": "2'-[17-[(1-OXOHEPTYL)OXY]ANDROST-4-EN-3-YLIDENE]-2-PHENYLGLYCOLOHYDRAZIDE", "inchikey": "PTVXYACXDYZNID-UHFFFAOYSA-N", "inchi": "InChI=1/C40H52N2O4/c1-4-5-6-13-18-36(43)46-35-22-21-33-32-20-19-30-27-31(23-25-38(30,2)34(32)24-26-39(33,35)3)41-42-37(44)40(45,28-14-9-7-10-15-28)29-16-11-8-12-17-29/h7-12,14-17,27,32-35,45H,4-6,13,18-26H2,1-3H3,(H,42,44)", "smiles": "O=C(OC1CCC2C3CCC4=CC(=NNC(=O)C(O)(C=5C=CC=CC5)C=6C=CC=CC6)CCC4(C)C3CCC12C)CCCCCC"}, {"compound_id": 3430253, "pref_name": "PELLITORIN", "inchikey": "MAGQQZHFHJDIRE-BNFZFUHLSA-N", "inchi": "InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+", "smiles": "CCCCC\\C=C\\C=C\\C(=O)NCC(C)C"}, {"compound_id": 3238227, "pref_name": "NORZOTEPINE", "inchikey": "OVVBIIBBRZVPAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClNOS/c1-19-8-9-20-15-10-12-4-2-3-5-16(12)21-17-7-6-13(18)11-14(15)17/h2-7,10-11,19H,8-9H2,1H3", "smiles": "CNCCOC1=Cc2ccccc2Sc2ccc(cc12)Cl"}, {"compound_id": 3200671, "pref_name": "2-METHYLBUTYLAMINE", "inchikey": "VJROPLWGFCORRM-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3", "smiles": "NCC(C)CC"}, {"compound_id": 3212628, "pref_name": "HEPTADECAFLUORO-N,N-BIS(2-HYDROXYETHYL)OCTANESULPHONAMIDE", "inchikey": "SSTHBHCRNGPPAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F17NO4S/c13-5(14,7(17,18)9(21,22)11(25,26)27)6(15,16)8(19,20)10(23,24)12(28,29)35(33,34)30(1-3-31)2-4-32/h31-32H,1-4H2", "smiles": "C(O)CN([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCO"}, {"compound_id": 3214017, "pref_name": "DIBUTYLBIS(OCTANOYLOXY)STANNANE", "inchikey": "NBJODVYWAQLZOC-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H16O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8(9)10;2*1-3-4-2;/h2*2-7H2,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC24H48O4Sn/c1-5-9-13-15-17-19-23(25)27-29(21-11-7-3,22-12-8-4)28-24(26)20-18-16-14-10-6-2/h5-22H2,1-4H3", "smiles": "O=C(O[Sn](OC(=O)CCCCCCC)(CCCC)CCCC)CCCCCCC"}, {"compound_id": 3214127, "pref_name": "3-BROMO-2-(BROMOMETHYL)PROPIONIC ACID", "inchikey": "QQZJWQCLWOQDQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Br2O2/c5-1-3(2-6)4(7)8/h3H,1-2H2,(H,7,8)", "smiles": "[O-]C(=O)C(CBr)CBr"}, {"compound_id": 3431441, "pref_name": "BARBITURIC ACID", "inchikey": "HNYOPLTXPVRDBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)", "smiles": "O=C1CC(=O)NC(=O)N1"}, {"compound_id": 3205031, "pref_name": "2,2',5-TRIBROMOBIPHENYL (PBB 18)", "inchikey": "IYDNWMCMGNRWET-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H", "smiles": "BrC1=CC(=C(Br)C=C1)C1=C(Br)C=CC=C1"}, {"compound_id": 3441425, "pref_name": "1,3-DIETHOXYBENZENE", "inchikey": "MKGFYMKFBCWNCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-11-9-6-5-7-10(8-9)12-4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCOc1cccc(OCC)c1"}, {"compound_id": 3258654, "pref_name": "HEXADECAN-5-ONE", "inchikey": "GASJOQPNNSMIFF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O/c1-3-5-7-8-9-10-11-12-13-15-16(17)14-6-4-2/h3-15H2,1-2H3", "smiles": "O=C(CCCC)CCCCCCCCCCC"}, {"compound_id": 3259101, "pref_name": "NOVOPHYLLIN", "inchikey": "UNEKNYJDIWURAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3.C7H8N4O2.C2H8N2/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h3-7H,2H2,1H3,(H2,13,14,15,16,17);3H,1-2H3,(H,8,9);1-4H2", "smiles": "NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1"}, {"compound_id": 3249697, "pref_name": "SODIUM ACETOXYOCTADECYL SULPHATE", "inchikey": "QRDGCBJJGZYCHH-UHFFFAOYSA-M", "inchi": "InChI=1/C20H40O6S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25-19(2)21)26-27(22,23)24;/h20H,3-18H2,1-2H3,(H,22,23,24);/q;+1/p-1", "smiles": "[Na+].O=C(OC(OS(=O)(=O)[O-])CCCCCCCCCCCCCCCCC)C"}, {"compound_id": 3231348, "pref_name": "N,N-BIS(PHENYLCARBAMOYLMETHYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "MPOXTHSNJVUPKR-UHFFFAOYSA-O", "inchi": "InChI=1S/C18H21N3O2/c1-21(2,13-17(22)19-15-9-5-3-6-10-15)14-18(23)20-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H-,19,20,22,23)/p+1", "smiles": "[Cl-].C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc2ccccc2"}, {"compound_id": 3440561, "pref_name": "ISOTRICHODERMIN", "inchikey": "YBLDZVJZZZVUQM-PDCGBLAGSA-N", "inchi": "InChI=1S/C18H26O4/c1-11-5-7-16(3)14(9-11)22-15-13(21-12(2)19)6-8-17(16,4)18(15)10-20-18/h9,13-15H,5-8,10H2,1-4H3/t13-,14-,15-,16+,17-,18-/m1/s1", "smiles": "CC(=O)O[C@@H]1CC[C@]2(C)[C@@]3(C)CCC(=C[C@H]3O[C@H]1[C@]24CO4)C"}, {"compound_id": 3432529, "pref_name": "RIMSULFURON", "inchikey": "MEFOUWRMVYJCQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)", "smiles": "CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3197219, "pref_name": "3,3'-(1,4-PHENYLENE)BIS-2-PROPENOIC ACID", "inchikey": "AAFXQFIGKBLKMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)/b7-5+,8-6+", "smiles": "OC(=O)/C=C/c1ccc(/C=C/C(=O)O)cc1"}, {"compound_id": 3255802, "pref_name": "6BETA-HYDROXY-PROGESTERONE", "inchikey": "PWCLWZOSAFOXFL-CXICGXRGSA-N", "inchi": "InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19+,20+,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O"}, {"compound_id": 3257040, "pref_name": "2-BROMOACROLEIN", "inchikey": "MDSPECLCFVWIGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3BrO/c1-3(4)2-5/h2H,1H2", "smiles": "BrC(=C)C=O"}, {"compound_id": 3452454, "pref_name": "1-(1-BUTYL-1H-BENZO[D]IMIDAZOL-2-YL)-NAPHTHALEN-2-OL", "inchikey": "XPUYRXWLOVASBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O/c1-2-3-14-23-18-11-7-6-10-17(18)22-21(23)20-16-9-5-4-8-15(16)12-13-19(20)24/h4-13,24H,2-3,14H2,1H3", "smiles": "CCCCn1c(nc2ccccc12)c3c(O)ccc4ccccc34"}, {"compound_id": 3450210, "pref_name": "ETHYL 2-(1,3-DIOXOISOINDOLIN-2-YLOXY)-2-METHYLPROPANOATE", "inchikey": "UNZUMKCIIIFEJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO5/c1-4-19-13(18)14(2,3)20-15-11(16)9-7-5-6-8-10(9)12(15)17/h5-8H,4H2,1-3H3", "smiles": "CCOC(=O)C(C)(C)ON1C(=O)c2ccccc2C1=O"}, {"compound_id": 3450132, "pref_name": "3-(4-NEOPENTYLPHENOXY)PROPANAL O-ETHYL OXIME", "inchikey": "LTFJIEHDHHICQM-GZTJUZNOSA-N", "inchi": "InChI=1S/C16H25NO2/c1-5-19-17-11-6-12-18-15-9-7-14(8-10-15)13-16(2,3)4/h7-11H,5-6,12-13H2,1-4H3/b17-11+", "smiles": "CCO\\N=C\\CCOc1ccc(CC(C)(C)C)cc1"}, {"compound_id": 3216295, "pref_name": "2-BROMOVALERIC ACID", "inchikey": "WMFATTFQNRPXBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9BrO2/c1-2-3-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)", "smiles": "O=C(O)C(Br)CCC"}, {"compound_id": 3253780, "pref_name": "L-RHAMNOSE", "inchikey": "PNNNRSAQSRJVSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3", "smiles": "CC(O)C(O)C(O)C(O)C=O"}, {"compound_id": 3457806, "pref_name": "N-P-TOLYLHYDRAZINECARBOXAMIDE", "inchikey": "NJPAXSGXMVUQIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O/c1-6-2-4-7(5-3-6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)", "smiles": "Cc1ccc(NC(=O)NN)cc1"}, {"compound_id": 3435590, "pref_name": "(E)-2-(2-((3-(4-ETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "LONJHLXXLXZACB-HPNDGRJYSA-N", "inchi": "InChI=1S/C24H28N4O3/c1-6-17-11-13-18(14-12-17)21-16(2)24(28(4)26-21)31-15-19-9-7-8-10-20(19)22(27-30-5)23(29)25-3/h7-14H,6,15H2,1-5H3,(H,25,29)/b27-22+", "smiles": "CCc1ccc(cc1)c2nn(C)c(OCc3ccccc3\\C(=N/OC)\\C(=O)NC)c2C"}, {"compound_id": 3211889, "pref_name": "ADIPIC ANHYDRIDE", "inchikey": "OPLLFZWMHQDZET-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O7/c13-9(14)5-1-3-7-11(17)19-12(18)8-4-2-6-10(15)16/h1-8H2,(H,13,14)(H,15,16)", "smiles": "O=C(O)CCCCC(=O)OC(=O)CCCCC(=O)O"}, {"compound_id": 3458324, "pref_name": "METHYL 3-(3-(2-HYDROXYETHOXY)-5-METHYL-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YLTHIO)BENZOATE", "inchikey": "MVRLOGLEUGIKNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O6S/c1-9-12(19)16-15(21)17(23-7-6-18)13(9)24-11-5-3-4-10(8-11)14(20)22-2/h3-5,8,18H,6-7H2,1-2H3,(H,16,19,21)", "smiles": "COC(=O)c1cccc(SC2=C(C)C(=O)NC(=O)N2OCCO)c1"}, {"compound_id": 3195078, "pref_name": "PENTADECAN-6-ONE", "inchikey": "YSHXMTRDMDYAEC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O/c1-3-5-7-8-9-10-12-14-15(16)13-11-6-4-2/h3-14H2,1-2H3", "smiles": "O=C(CCCCC)CCCCCCCCC"}, {"compound_id": 3227468, "pref_name": "BENZENEPROPANOIC ACID, 3-(2H-BENZOTRIAZOL-2-YL)-5-(1,1-DIMETHYLETHYL)-4-HYDROXY-, METHYL ESTER", "inchikey": "UJRDRFZCRQNLJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O3/c1-20(2,3)14-11-13(9-10-18(24)26-4)12-17(19(14)25)23-21-15-7-5-6-8-16(15)22-23/h5-8,11-12,25H,9-10H2,1-4H3", "smiles": "COC(=O)CCC1=CC(=C(O)C(=C1)N1N=C2C=CC=CC2=N1)C(C)(C)C"}, {"compound_id": 3247076, "pref_name": "BUTANOIC ACID, 2-METHYL-, 2-METHYLPROPYL ESTER", "inchikey": "NWZQCEQAPBRMFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3", "smiles": "CCC(C)C(=O)OCC(C)C"}, {"compound_id": 3213598, "pref_name": "(5Z)-OCTENYLPROPIONATE", "inchikey": "LWYSNOFRZXMWJC-WAYWQWQTSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h5-6H,3-4,7-10H2,1-2H3/b6-5-", "smiles": "O=C(OCCCCC=C/CC)CC"}, {"compound_id": 3240187, "pref_name": "2-BUTENEPEROXOIC ACID, 1,1-DIMETHYLETHYL ESTER", "inchikey": "CXOHVCKJGLFRKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-5-6-7(9)10-11-8(2,3)4/h5-6H,1-4H3/b6-5+", "smiles": "C/C=C/C(=O)OOC(C)(C)C"}, {"compound_id": 3255288, "pref_name": "N,N,N',N'-TETRAMETHYLETHYLENEDIAMINE", "inchikey": "KWYHDKDOAIKMQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3", "smiles": "CN(C)CCN(C)C"}, {"compound_id": 3209216, "pref_name": "1-[2-(4-CHLOROPHENYL)-3-CYCLOPROPYL-2-HYDROXYBUTYL]-1H-1,2,4-TRIAZOL-3-OL", "inchikey": "KDVNSJWEDNCKDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3O2/c1-10(11-2-3-11)15(21,8-19-9-17-14(20)18-19)12-4-6-13(16)7-5-12/h4-7,9-11,21H,2-3,8H2,1H3,(H,18,20)", "smiles": "CC(C1CC1)C(O)(CN1C=NC(O)=N1)C1=CC=C(Cl)C=C1"}, {"compound_id": 3447155, "pref_name": "RS-TRANS-4-CHLORO-3-((4-CHLORO-N-ISOBUTYLPENT-2-ENAMIDO)METHYL)PHENYL METHANESULFONATE", "inchikey": "MNMXCBUZRZQBRG-VMPITWQZSA-N", "inchi": "InChI=1S/C17H23Cl2NO4S/c1-12(2)10-20(17(21)8-5-13(3)18)11-14-9-15(6-7-16(14)19)24-25(4,22)23/h5-9,12-13H,10-11H2,1-4H3/b8-5+", "smiles": "CC(C)CN(Cc1cc(OS(=O)(=O)C)ccc1Cl)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3236873, "pref_name": "SUMETIZIDE", "inchikey": "UVFJRTRZLRXJIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN4O6S2/c13-6-3-7-9(4-8(6)24(14,20)21)25(22,23)16-10(15-7)5-17-11(18)1-2-12(17)19/h3-4,10,15-16H,1-2,5H2,(H2,14,20,21)", "smiles": "N[S](=O)(=O)c1cc2c(NC(CN3C(=O)CCC3=O)N[S]2(=O)=O)cc1Cl"}, {"compound_id": 3254513, "pref_name": "OXYBERBERINE", "inchikey": "ZHYQCBCBTQWPLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3", "smiles": "COC1=C(OC)C2=C(C=C1)C=C1N(CCC3=CC4=C(OCO4)C=C13)C2=O"}, {"compound_id": 3217401, "pref_name": "2,4,6-TRIMETHYLBENZYL ALCOHOL", "inchikey": "LODDFDHPSIYCTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3", "smiles": "Cc1cc(C)c(CO)c(C)c1"}, {"compound_id": 3207123, "pref_name": "SODIUM (5OR8)-[(4-ETHOXY-2-METHYLPHENYL)AZO]-(8OR5)-(PHENYLAZO)NAPHTHALENE-2-SULPHONATE", "inchikey": "KVBAEQTZYUXDTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N4O4S/c1-3-33-19-9-12-23(17(2)15-19)27-29-24-13-14-25(28-26-18-7-5-4-6-8-18)22-16-20(34(30,31)32)10-11-21(22)24/h4-16H,3H2,1-2H3,(H,30,31,32)", "smiles": "[Na+].CCOc1ccc(N=Nc2ccc(N=Nc3ccccc3)c4cc(ccc24)[S]([O-])(=O)=O)c(C)c1"}, {"compound_id": 3253433, "pref_name": "A-METHYLCYCLOPENTANEMETHANOL", "inchikey": "WPCMSUSLCWXTKB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O/c1-6(8)7-4-2-3-5-7/h6-8H,2-5H2,1H3", "smiles": "OC(C)C1CCCC1"}, {"compound_id": 3196391, "pref_name": "EMBRAMINE HYDROCHLORIDE", "inchikey": "JUOZATSMKDYYGH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22BrNO.ClH/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16;/h4-12H,13-14H2,1-3H3;1H", "smiles": "Cl.BrC1=CC=C(C=C1)C(OCCN(C)C)(C=2C=CC=CC2)C"}, {"compound_id": 3242654, "pref_name": "BENZENAMINE, N,N-DIETHYL-3-METHYL-4-NITROSO-", "inchikey": "IXKRLNGTKXUSEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-4-13(5-2)10-6-7-11(12-14)9(3)8-10/h6-8H,4-5H2,1-3H3", "smiles": "CCN(CC)c1cc(C)c(cc1)N=O"}, {"compound_id": 3438754, "pref_name": "10-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3-DIMETHYL-7,8,9,10-TETRAHYDRO-1H-[1,3]DIAZEPINO[1,2-F]PURINE-2,4(3H,6H)-DIONE", "inchikey": "CIHHVEQKQQLSLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H35N7O3/c1-27-22-21(23(33)28(2)25(27)34)32-14-7-6-12-31(24(32)26-22)13-8-11-29-15-17-30(18-16-29)19-9-4-5-10-20(19)35-3/h4-5,9-10H,6-8,11-18H2,1-3H3", "smiles": "COc1ccccc1N2CCN(CCCN3CCCCn4c3nc5N(C)C(=O)N(C)C(=O)c45)CC2"}, {"compound_id": 3246875, "pref_name": "4-[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AZO]-3-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "FEIBQPLJMHRFMO-UHFFFAOYSA-N", "inchi": "InChI=1/C25H14N2O5/c28-22-15-8-3-4-9-16(15)23(29)20-17(22)10-5-11-19(20)26-27-21-14-7-2-1-6-13(14)12-18(24(21)30)25(31)32/h1-12,30H,(H,31,32)", "smiles": "O=C(O)C1=CC=2C=CC=CC2C(N=NC3=CC=CC=4C(=O)C=5C=CC=CC5C(=O)C34)=C1O"}, {"compound_id": 3427435, "pref_name": "(3-CHLOROPHENYL)(HYDROXY)METHYLPHOSPHONIC ACID", "inchikey": "HICJUVHIXUVWHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClO4P/c8-6-3-1-2-5(4-6)7(9)13(10,11)12/h1-4,7,9H,(H2,10,11,12)", "smiles": "OC(c1cccc(Cl)c1)P(=O)(O)O"}, {"compound_id": 3234875, "pref_name": "METHYL 4-(ACETYLOXY)-3-HYDROXY-1-METHYL-6,7-DIDEHYDROASPIDOSPERMIDINE-3-CARBOXYLATE ((+)-VINDOROSINE)", "inchikey": "SASWULSUPROHRT-MCIGMTSASA-N", "inchi": "InChI=1S/C24H30N2O5/c1-5-22-11-8-13-26-14-12-23(18(22)26)16-9-6-7-10-17(16)25(3)19(23)24(29,21(28)30-4)20(22)31-15(2)27/h6-11,18-20,29H,5,12-14H2,1-4H3", "smiles": "CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC=CC=C45)C"}, {"compound_id": 3209611, "pref_name": "VIRGINIAMYCIN M", "inchikey": "JOOMGSFOCRDAHL-PKKGJCBASA-N", "inchi": "InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7,9-10,13,16-17,19-20,23,26,32H,6,8,11-12,14-15H2,1-4H3,(H,29,34)/b7-5-,10-9-,18-13-/t19-,20-,23?,26-/m1/s1", "smiles": "CC(C)[C@H]1OC(=O)C2CCCN2C(=O)c2coc(CC(=O)C[C@H](O)C=C(C)/C=CCNC(=O)C=C/[C@H]1C)n2"}, {"compound_id": 2324053, "pref_name": "APRAMYCIN", "inchikey": "XZNUGFQTQHRASN-PSDDYZKFSA-N", "inchi": "InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8?,9-,10-,11+,12+,13+,14-,15-,16-,17-,18?,19+,20-,21-/m1/s1", "smiles": "CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)OC2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)OC2[C@@H]1O"}, {"compound_id": 3250178, "pref_name": "2,4,6-TRINITROBENZOES\u00c3\u00a4URE", "inchikey": "KAQBNBSMMVTKRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3N3O8/c11-7(12)6-4(9(15)16)1-3(8(13)14)2-5(6)10(17)18/h1-2H,(H,11,12)", "smiles": "OC(=O)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3455495, "pref_name": "N',N-(3,3'-(1,3-PHENYLENEBIS(METHYLENE))BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "MQBUSAOPFBSBFZ-IEPGDLOPSA-N", "inchi": "InChI=1S/C26H26Cl2N10O4/c27-23-6-4-21(13-29-23)17-35-10-8-33(25(35)31-37(39)40)15-19-2-1-3-20(12-19)16-34-9-11-36(26(34)32-38(41)42)18-22-5-7-24(28)30-14-22/h1-7,12-14H,8-11,15-18H2/b31-25-,32-26+", "smiles": "[O-][N+](=O)\\N=C/1\\N(Cc2ccc(Cl)nc2)CCN1Cc3cccc(CN4CCN(Cc5ccc(Cl)nc5)/C/4=N\\[N+](=O)[O-])c3"}, {"compound_id": 3433016, "pref_name": "(1R,8S)-5-(6-CHLORO-PYRIDIN-3-YLMETHYL)-7-NITRO-11-OXA-2,5-DIAZA-TRICYCLO[6.2.1.0(2,6)]UNDEC-6-ENE", "inchikey": "NDHXMRFNYMNBKO-CMPLNLGQSA-N", "inchi": "InChI=1S/C14H15ClN4O3/c15-11-3-1-9(7-16-11)8-17-5-6-18-12-4-2-10(22-12)13(14(17)18)19(20)21/h1,3,7,10,12H,2,4-6,8H2/t10-,12+/m0/s1", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H]4CC[C@@H]1O4"}, {"compound_id": 3245773, "pref_name": "N-(2-BENZOYL-4-CHLOROPHENYL)-N-(CYCLOPROPYLMETHYL)-1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOLE-2-ACETAMIDE", "inchikey": "XZPWMJHFZHMTAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21ClN2O4/c28-19-12-13-23(22(14-19)25(32)18-6-2-1-3-7-18)29(15-17-10-11-17)24(31)16-30-26(33)20-8-4-5-9-21(20)27(30)34/h1-9,12-14,17H,10-11,15-16H2", "smiles": "Clc1cc(C(=O)c2ccccc2)c(cc1)N(CC1CC1)C(=O)CN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3262208, "pref_name": "(3AS,7R,9S,10E,11AR)-3A,4,5,6,7,8,9,11A-OCTAHYDRO-7,9-DIHYDROXY-10-METHYL-3,6-BIS(METHYLENE)CYCLODECA[B]FURAN-2(3H)-ONE", "inchikey": "KQCHEWVHXSAJIA-RNFGUGDUSA-N", "inchi": 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"inchi": "InChI=1S/C10H13N3O4/c1-12(11-16)6-4-9(14)10(15)8-3-2-5-13(17)7-8/h2-3,5,7,9,14H,4,6H2,1H3", "smiles": "CN(CCC(C(=O)c1cccn(=O)c1)O)N=O"}, {"compound_id": 3256166, "pref_name": "PROPANE, 1,1'-[ETHYLIDENEBIS(OXY)]BIS-", "inchikey": "MISTZQJSHHTDCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-4-6-9-8(3)10-7-5-2/h8H,4-7H2,1-3H3", "smiles": "CCCOC(C)OCCC"}, {"compound_id": 3214810, "pref_name": "TRIETHOXYOCTYLSILANE", "inchikey": "MSRJTTSHWYDFIU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H32O3Si/c1-5-9-10-11-12-13-14-18(15-6-2,16-7-3)17-8-4/h5-14H2,1-4H3", "smiles": "O(CC)[Si](OCC)(OCC)CCCCCCCC"}, {"compound_id": 3205402, "pref_name": "BENZAMIDE, N-(3,5-DIHYDROXYPHENYL)-", "inchikey": "DKYHVEQQTGMTQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c15-11-6-10(7-12(16)8-11)14-13(17)9-4-2-1-3-5-9/h1-8,15-16H,(H,14,17)", "smiles": "Oc1cc(NC(=O)c2ccccc2)cc(O)c1"}, {"compound_id": 3249307, "pref_name": "ETHANOL, 2-(BUTYLNITROAMINO)-, NITRATE (ESTER)", "inchikey": "TUIUTESNLKHOHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13N3O5/c1-2-3-4-7(8(10)11)5-6-14-9(12)13/h2-6H2,1H3", "smiles": "CCCCN(CCO[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3429600, "pref_name": "TAMARIXETIN", "inchikey": "FPLMIPQZHHQWHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3", "smiles": "COc1ccc(cc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 2128366, "pref_name": "TARLOXOTINIB BROMIDE", "inchikey": "WAKIMVYUBWMMHJ-FXRZFVDSSA-N", "inchi": "InChI=1S/C24H23BrClN9O3.BrH/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15;/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36);1H/b5-4+;", "smiles": "Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1.[Br-]"}, {"compound_id": 3226730, "pref_name": "4-FLUORO-O-ANISALDEHYDE", "inchikey": "PTKRQIRPNNIORO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FO2/c1-11-8-4-7(9)3-2-6(8)5-10/h2-5H,1H3", "smiles": "COc1cc(F)ccc1C=O"}, {"compound_id": 3427687, "pref_name": "(R)-2-BENZOYLSULFANYL-3-PHENYL-PROPIONIC ACID ", "inchikey": "HEDPYMVCQLZHHF-CQSZACIVSA-N", "inchi": "InChI=1S/C16H14O3S/c17-15(18)14(11-12-7-3-1-4-8-12)20-16(19)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,18)/t14-/m1/s1", "smiles": "OC(=O)[C@@H](Cc1ccccc1)SC(=O)c2ccccc2"}, {"compound_id": 3458528, "pref_name": "9-P-NITROPHENYL-6B,7,9,9A-TETRAHYDRO-10-OXA-9-AZAPENTALENO[2,1-A]NAPHTHALEN-8-ONE", "inchikey": "WKMBACBNMFMYOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O4/c23-18-11-17-16-10-5-12-3-1-2-4-15(12)19(16)26-20(17)21(18)13-6-8-14(9-7-13)22(24)25/h1-10,17,20H,11H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N2C3Oc4c(ccc5ccccc45)C3CC2=O"}, {"compound_id": 3450507, "pref_name": "(7-(2-CHLOROPHENYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOL-3-YL)METHANOL", "inchikey": "BSYRSHQMQUUCMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClNO3/c14-10-4-2-1-3-8(10)13-12-9(5-6-17-13)11(7-16)18-15-12/h1-4,13,16H,5-7H2", "smiles": 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2-SULFIDE", "inchikey": "QLIJEEWKUDULFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16Br2NO2PS/c1-4-16-18(19)15(8(2)3)7-9-5-10(13)11(14)6-12(9)17-18/h5-6,8H,4,7H2,1-3H3", "smiles": "CCOP1(=S)Oc2cc(Br)c(Br)cc2CN1C(C)C"}, {"compound_id": 3257351, "pref_name": "CICLOXILIC ACID", "inchikey": "VCZPUGSOJXZKIP-YPMHNXCESA-N", "inchi": "InChI=1/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)", "smiles": "O=C(O)C1CCCCC1(O)C=2C=CC=CC2"}, {"compound_id": 3259257, "pref_name": "IODOPHTHALEIN", "inchikey": "KVFPRLVRGPLMDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)18(13)25)17(10-7-15(23)19(26)16(24)8-10)11-3-1-2-4-12(11)20(27)28/h1-8,25H,(H,27,28)", "smiles": "[O-]C(=O)c1c(cccc1)C(=C1C=C(I)C(=O)C(=C1)I)c1cc(I)c([O-])c(I)c1"}, {"compound_id": 2124642, "pref_name": "METHYLERGONOVINE MALEATE", "inchikey": "NOFOWWRHEPHDCY-DAUURJMHSA-N", "inchi": "InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14+,18-;/m1./s1", "smiles": "CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3215379, "pref_name": "4-(DIETHYLAMINOMETHYL)-2,5-XYLENOL", "inchikey": "XWLYWWDJKAPLDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO/c1-5-14(6-2)9-12-7-11(4)13(15)8-10(12)3/h7-8,15H,5-6,9H2,1-4H3", "smiles": "CCN(CC)Cc1cc(C)c(O)cc1C"}, {"compound_id": 3437730, "pref_name": "4-(4-(DIMETHYLAMINO)BENZYLIDENEAMINO)PHENOL", "inchikey": "CRCUEIAXNOGFFZ-LFIBNONCSA-N", "inchi": "InChI=1S/C15H16N2O/c1-17(2)14-7-3-12(4-8-14)11-16-13-5-9-15(18)10-6-13/h3-11,18H,1-2H3/b16-11+", "smiles": "CN(C)c1ccc(\\C=N\\c2ccc(O)cc2)cc1"}, {"compound_id": 3438741, "pref_name": "1,3-DIMETHYL-9-(4-(4-PHENYLPIPERAZIN-1-YL)BUTYL)PYRIMIDO[1,2-F]PURINE-2,4,8(1H,3H,9H)-TRIONE", "inchikey": "NKRAYXWZWPCQKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N7O3/c1-26-21-20(22(33)27(2)24(26)34)31-13-10-19(32)30(23(31)25-21)12-7-6-11-28-14-16-29(17-15-28)18-8-4-3-5-9-18/h3-5,8-10,13H,6-7,11-12,14-17H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3N(CCCCN4CCN(CC4)c5ccccc5)C(=O)C=Cn3c2C1=O"}, {"compound_id": 3442041, "pref_name": "1-SEC-BUTYL-3-((3,4-DIMETHOXYPHENYL)(HYDROXY)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "LXBLLZXPOFPIGN-NXVVXOECSA-N", "inchi": "InChI=1S/C17H21NO5/c1-5-10(2)18-9-12(19)15(17(18)21)16(20)11-6-7-13(22-3)14(8-11)23-4/h6-8,10,20H,5,9H2,1-4H3/b16-15-", "smiles": "CCC(C)N1CC(=O)\\C(=C(\\O)/c2ccc(OC)c(OC)c2)\\C1=O"}, {"compound_id": 3249642, "pref_name": "BENZOIC ACID, 4-NITRO-, PENTYL ESTER", "inchikey": "BFKGHSXQYBELBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO4/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h5-8H,2-4,9H2,1H3", "smiles": "CCCCCOC(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3205881, "pref_name": "1,4-BENZENEDISULFONIC ACID, 2,5-DIAMINO-", "inchikey": "VOPSFYWMOIKYEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O6S2/c7-3-1-5(15(9,10)11)4(8)2-6(3)16(12,13)14/h1-2H,7-8H2,(H,9,10,11)(H,12,13,14)", "smiles": "Nc1cc(c(N)cc1S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3233293, "pref_name": "TRISODIUM 2-PROPOXYPROPANE-1,2,3-TRICARBOXYLATE", "inchikey": "MGDULFZSNSEMJZ-UHFFFAOYSA-K", "inchi": "InChI=1/C9H14O7.3Na/c1-2-3-16-9(8(14)15,4-6(10)11)5-7(12)13;;;/h2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])CC(OCCC)(C(=O)[O-])CC(=O)[O-]"}, {"compound_id": 3254401, "pref_name": "N-(2-AMINO-4-ETHOXYPHENYL)ACETAMIDE", "inchikey": "PTNZBDTVFQBGST-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O2/c1-3-14-8-4-5-10(9(11)6-8)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)", "smiles": "O=C(NC1=CC=C(OCC)C=C1N)C"}, {"compound_id": 3448332, "pref_name": "(8-(2,6-DIETHYL-4-METHYLPHENYL)-9-OXO-2,4,5,9-TETRAHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPIN-7-YLOXY)METHYL PIVALATE", "inchikey": "IOIIXNVAOOOULT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34N2O5/c1-7-17-13-16(3)14-18(8-2)19(17)20-21(27)25-9-11-29-12-10-26(25)22(20)30-15-31-23(28)24(4,5)6/h13-14H,7-12,15H2,1-6H3", "smiles": "CCc1cc(C)cc(CC)c1C2=C(OCOC(=O)C(C)(C)C)N3CCOCCN3C2=O"}, {"compound_id": 3234791, "pref_name": "3-METHYL-1,5-PENTANEDIOL", "inchikey": "SXFJDZNJHVPHPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3", "smiles": "CC(CCO)CCO"}, {"compound_id": 3441107, "pref_name": "N-BENZYL-N-METHYL-2-NITROETHENE-1,1-DIAMINE", "inchikey": "ARTGDDSQBJBSAO-CSKARUKUSA-N", "inchi": "InChI=1S/C10H13N3O2/c1-11-10(8-13(14)15)12-7-9-5-3-2-4-6-9/h2-6,8,11-12H,7H2,1H3/b10-8+", "smiles": "CN\\C(=C/[N+](=O)[O-])\\NCc1ccccc1"}, {"compound_id": 3214504, "pref_name": "2,5-DIBROMOANILINE", "inchikey": "WRTAZRGRFBCKBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Br2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2", "smiles": "Nc1c(Br)ccc(Br)c1"}, {"compound_id": 3443634, "pref_name": "7,7-DIMETHYL-4-(6-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "YQUQFHDLOQSEDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O2S/c1-10-4-5-13-11(6-10)7-12(18(25)21-13)17-16-14(22-19(26)23-17)8-20(2,3)9-15(16)24/h4-7,17H,8-9H2,1-3H3,(H,21,25)(H2,22,23,26)", "smiles": "Cc1ccc2NC(=O)C(=Cc2c1)C3NC(=S)NC4=C3C(=O)CC(C)(C)C4"}, {"compound_id": 3256715, "pref_name": "CYCLAMINE", "inchikey": "JPEQATLMKATGAQ-JOONIPAFSA-N", "inchi": "InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)80-51)83-48-42(73)39(70)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,53+,54+,55-,56+,57-,58+/m1/s1", "smiles": "C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O"}, {"compound_id": 3444891, "pref_name": "3-ETHYL-5-(4-(4-OXO-4H-CHROMEN-2-YL)BENZYLIDENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "GQVWCQIVHLLVTF-ODLFYWEKSA-N", "inchi": "InChI=1S/C21H15NO4S/c1-2-22-20(24)19(27-21(22)25)11-13-7-9-14(10-8-13)18-12-16(23)15-5-3-4-6-17(15)26-18/h3-12H,2H2,1H3/b19-11-", "smiles": "CCN1C(=O)S\\C(=C/c2ccc(cc2)C3=CC(=O)c4ccccc4O3)\\C1=O"}, {"compound_id": 3244667, "pref_name": "2-PYRIDINAMINE, 5-NITRO-", "inchikey": "UGSBCCAHDVCHGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N3O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H,(H2,6,7)", "smiles": "Nc1ncc(cc1)[N+](=O)[O-]"}, {"compound_id": 3456984, "pref_name": "2-(2,6-DIFLUORO-BENZYLSULFANYL)-4-FLUORO-BENZOTHIAZOLE", "inchikey": "AKCKFUFWIZBBSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8F3NS2/c15-9-3-1-4-10(16)8(9)7-19-14-18-13-11(17)5-2-6-12(13)20-14/h1-6H,7H2", "smiles": "Fc1cccc(F)c1CSc2nc3c(F)cccc3s2"}, {"compound_id": 3217922, "pref_name": "2-PROPENOIC ACID, 1,2,2,6,6-PENTAMETHYL-4-PIPERIDINYL ESTER", "inchikey": "WPARMABOLAOINO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23NO2/c1-7-11(15)16-10-8-12(2,3)14(6)13(4,5)9-10/h7,10H,1,8-9H2,2-6H3", "smiles": "CN1C(C)(C)CC(CC1(C)C)OC(=O)C=C"}, {"compound_id": 3429901, "pref_name": "(2E)-2-{5-BROMO-2-[(4-METHOXYBENZYL)OXY]BENZYLIDENE}HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "RABXMKGMSDLPOP-AWQFTUOYSA-N", "inchi": "InChI=1S/C16H17BrN4O2/c1-22-14-5-2-11(3-6-14)10-23-15-7-4-13(17)8-12(15)9-20-21-16(18)19/h2-9H,10H2,1H3,(H4,18,19,21)/b20-9+", "smiles": "COc1ccc(COc2ccc(Br)cc2\\C=N\\NC(=N)N)cc1"}, {"compound_id": 3203446, "pref_name": "1,1-DIMETHOXY-3,5,5-TRIMETHYLHEXANE", "inchikey": "OKMANJUJOSTZGX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O2/c1-9(8-11(2,3)4)7-10(12-5)13-6/h9-10H,7-8H2,1-6H3", "smiles": "O(C)C(OC)CC(C)CC(C)(C)C"}, {"compound_id": 3448944, "pref_name": "2-ALLYL-1-BUTOXY-4-(ISOPENTYLOXY)BENZENE", "inchikey": "SMDPRWGLNJLZCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O2/c1-5-7-12-20-18-10-9-17(14-16(18)8-6-2)19-13-11-15(3)4/h6,9-10,14-15H,2,5,7-8,11-13H2,1,3-4H3", "smiles": "CCCCOc1ccc(OCCC(C)C)cc1CC=C"}, {"compound_id": 3245700, "pref_name": "1,4-BENZODIOXAN-6-YL METHYL KETONE", "inchikey": "HGVWMTAIIYNQSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3", "smiles": "CC(=O)c1cc2c(OCCO2)cc1"}, {"compound_id": 3457614, "pref_name": "ACONITANE-4,8,9-TRIOL,20-ETHYL-1,14,16-TRIMETHOXY-4-(2-(ACETYLAMINO)BENZOATE)8,9-DIACETATE(1-ALPHA,14-ALPHA,16-BETA)", "inchikey": "JPENFIXEWVYNHG-SEEMUINQSA-N", "inchi": "InChI=1S/C36H48N2O10/c1-8-38-18-33(48-32(42)22-11-9-10-12-25(22)37-19(2)39)14-13-29(44-6)35-27(33)16-24(30(35)38)34(46-20(3)40)17-26(43-5)23-15-28(35)36(34,31(23)45-7)47-21(4)41/h9-12,23-24,26-31H,8,13-18H2,1-7H3,(H,37,39)/t23-,24-,26+,27-,28+,29+,30?,31+,33-,34+,35+,36+/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]2C[C@H](C13)[C@]5(C[C@H](OC)[C@H]6C[C@@H]4[C@]5(OC(=O)C)[C@H]6OC)OC(=O)C)OC(=O)c7ccccc7NC(=O)C"}, {"compound_id": 3451323, "pref_name": "3-ACETYL-5-[4-(2,5-DIMETHYLPYRROL-1-YL)PHENYL]-2-(2-BROMOPHENYL)-2,3-DIHYDRO-1,3,4-OXADIAZOLE", "inchikey": "IJMJCBCRKMPZLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20BrN3O2/c1-14-4-5-15(2)25(14)20-12-8-17(9-13-20)21-24-26(16(3)27)22(28-21)18-6-10-19(23)11-7-18/h4-13,22H,1-3H3", "smiles": "CC(=O)N1N=C(OC1c2ccc(Br)cc2)c3ccc(cc3)n4c(C)ccc4C"}, {"compound_id": 3261685, "pref_name": "N,N',N''-(PHOSPHORYLTRIS(OXYETHYLENE))TRIS(N-ETHYL-PERFLUOROHEPTANE-1-SULPHONAMIDE)", "inchikey": "DPBVCOWHHLIHJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H27F45N3O10PS3/c1-4-79(93(83,84)31(73,74)25(58,59)19(46,47)13(34,35)16(40,41)22(52,53)28(64,65)66)7-10-89-92(82,90-11-8-80(5-2)94(85,86)32(75,76)26(60,61)20(48,49)14(36,37)17(42,43)23(54,55)29(67,68)69)91-12-9-81(6-3)95(87,88)33(77,78)27(62,63)21(50,51)15(38,39)18(44,45)24(56,57)30(70,71)72/h4-12H2,1-3H3", "smiles": "C(CO[P](OCCN([S](C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CC)(OCCN([S](C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CC)=O)N([S](C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CC"}, {"compound_id": 3242626, "pref_name": "4,5-DIHYDRO-6-METHYL-2-PHENYLPYRIDAZIN-3(2H)-ONE", "inchikey": "KQVXOJQOQRTUDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O/c1-9-7-8-11(14)13(12-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3", "smiles": "CC1=NN(C(=O)CC1)c1ccccc1"}, {"compound_id": 3443909, "pref_name": "4-METHYL-9,10-DIHYDROCHROMENO[4,3-B]CYCLOPENTA[E]PYRIDIN-6(8H)-ONE", "inchikey": "UUBBLSFSAPVBKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO2/c1-9-4-2-6-11-14-12(16(18)19-15(9)11)8-10-5-3-7-13(10)17-14/h2,4,6,8H,3,5,7H2,1H3", "smiles": "Cc1cccc2c1OC(=O)c3cc4CCCc4nc23"}, {"compound_id": 3439586, "pref_name": "3-(3-(4-CHLOROPHENYL)ACRYLOYL)-4-HYDROXY-2H-CHROMEN-2-ONE", "inchikey": "DSRXGQBADCHUPV-JXMROGBWSA-N", "inchi": "InChI=1S/C18H11ClO4/c19-12-8-5-11(6-9-12)7-10-14(20)16-17(21)13-3-1-2-4-15(13)23-18(16)22/h1-10,21H/b10-7+", "smiles": "OC1=C(C(=O)\\C=C\\c2ccc(Cl)cc2)C(=O)Oc3ccccc13"}, {"compound_id": 3439756, "pref_name": "6-(3,4-DIMETHOXYPHENYL)-4-(2-HYDROXYPHENYL)PYRIMIDIN-2(1H)-ONE", "inchikey": "YRPJLBWLPZKUFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O4/c1-23-16-8-7-11(9-17(16)24-2)13-10-14(20-18(22)19-13)12-5-3-4-6-15(12)21/h3-10,21H,1-2H3,(H,19,20,22)", "smiles": "COc1ccc(cc1OC)C2=CC(=NC(=O)N2)c3ccccc3O"}, {"compound_id": 3459296, "pref_name": "4,6-BIS(4-FLUOROPHENYL)-2-(4-NITROPHENYL)-1,2,4,5-TETRAHYDRO-3H-INDAZOL-3-ONE", "inchikey": "UYBCVNHWEVOUAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17F2N3O3/c26-18-5-1-15(2-6-18)17-13-22(16-3-7-19(27)8-4-16)24-23(14-17)28-29(25(24)31)20-9-11-21(12-10-20)30(32)33/h1-12,14,22,28H,13H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N2NC3=C(C(CC(=C3)c4ccc(F)cc4)c5ccc(F)cc5)C2=O"}, {"compound_id": 3202469, "pref_name": "SODIUM 3,9-DIETHYLTRIDECAN-6-YL SULPHATE", "inchikey": "DJIKQWNNMSCYPY-UHFFFAOYSA-M", "inchi": "InChI=1/C17H36O4S.Na/c1-5-9-10-16(8-4)12-14-17(21-22(18,19)20)13-11-15(6-2)7-3;/h15-17H,5-14H2,1-4H3,(H,18,19,20);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OC(CCC(CC)CC)CCC(CC)CCCC"}, {"compound_id": 3242727, "pref_name": "9,12-OCTADECADIENOIC ACID (9Z,12Z)-, 2-MERCAPTOETHYL ESTER", "inchikey": "OVTHRUQOYWQEJA-HZJYTTRNSA-N", "inchi": "InChI=1S/C20H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23/h6-7,9-10,23H,2-5,8,11-19H2,1H3/b7-6-,10-9-", "smiles": "CCCCC/C=CC/C=CCCCCCCCC(=O)OCCS"}, {"compound_id": 3242101, "pref_name": "1-DECANOL, 10-BROMO-", "inchikey": "LGZMUUBPTDRQQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21BrO/c11-9-7-5-3-1-2-4-6-8-10-12/h12H,1-10H2", "smiles": "OCCCCCCCCCCBr"}, {"compound_id": 3257836, "pref_name": "N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-[(2-HYDROXY-3-METHOXYPROPYL)AMINO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "CNSSFLHYPQHHJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H21BrN6O8/c1-10(27)22-14-6-16(21-8-12(28)9-33-2)18(34-3)7-15(14)23-24-19-13(20)4-11(25(29)30)5-17(19)26(31)32/h4-7,12,21,28H,8-9H2,1-3H3,(H,22,27)", "smiles": "O=C(NC=1C=C(NCC(O)COC)C(OC)=CC1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C"}, {"compound_id": 3433216, "pref_name": "O,O-DIMETHYL ALPHA-(3-CHLORO-4-FLUOROPHENOXYACETOXY)-3-NITROBENZYLPHOSPHONATE", "inchikey": "RLVGOEZFGMCFRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClFNO8P/c1-25-29(24,26-2)17(11-4-3-5-12(8-11)20(22)23)28-16(21)10-27-13-6-7-15(19)14(18)9-13/h3-9,17H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)c(Cl)c1)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3225623, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-(6-OXO-5H-BENZO[B][1]BENZOTHIEPIN-3-YL)PROPANOYLOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "NHCMHNHENGNTQQ-XZOWDJSYSA-N", "inchi": "InChI=1S/C23H22O9S/c1-10(22(30)32-23-19(27)17(25)18(26)20(31-23)21(28)29)11-6-7-15-12(8-11)9-14(24)13-4-2-3-5-16(13)33-15/h2-8,10,17-20,23,25-27H,9H2,1H3,(H,28,29)/t10?,17-,18-,19+,20-,23?/m0/s1", "smiles": "CC(c1ccc2c(c1)CC(=O)c1ccccc1S2)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2321608, "pref_name": "AMG-548", "inchikey": "RQVKVJIRFKVPBF-VWLOTQADSA-N", "inchi": "InChI=1S/C29H27N5O/c1-34-28(35)26(24-12-11-21-9-5-6-10-23(21)18-24)27(22-13-15-31-16-14-22)33-29(34)32-19-25(30)17-20-7-3-2-4-8-20/h2-16,18,25H,17,19,30H2,1H3,(H,32,33)/t25-/m0/s1", "smiles": "Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O"}, {"compound_id": 3440453, "pref_name": "(3-HYDROXY-2,5-DIMETHYL-3H-IMIDAZOL-4-YL)-(2,4,6-TRIMETHYLPHENYL)-METHANONE", "inchikey": "HLFNTUJUCFSEMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O2/c1-8-6-9(2)13(10(3)7-8)15(18)14-11(4)16-12(5)17(14)19/h6-7,19H,1-5H3", "smiles": "Cc1cc(C)c(C(=O)c2c(C)nc(C)n2O)c(C)c1"}, {"compound_id": 3253052, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(6-METHOXY-4-OXO-3-PHENYLCHROMEN-8-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "WTVMJVBGHPSYMJ-ICNUUSJMSA-N", "inchi": "InChI=1S/C22H20O10/c1-29-11-7-12-15(23)13(10-5-3-2-4-6-10)9-30-19(12)14(8-11)31-22-18(26)16(24)17(25)20(32-22)21(27)28/h2-9,16-18,20,22,24-26H,1H3,(H,27,28)/t16-,17-,18+,20-,22?/m0/s1", "smiles": "COc1cc2c(=O)c(coc2c(c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccccc1"}, {"compound_id": 3245171, "pref_name": "1,3-DIOXOLAN-2-ONE, 4-(HYDROXYMETHYL)-", "inchikey": "JFMGYULNQJPJCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4/c5-1-3-2-7-4(6)8-3/h3,5H,1-2H2", "smiles": "OCC1COC(=O)O1"}, {"compound_id": 3213364, "pref_name": "1H-INDOL-7-AMINE MONOHYDROCHLORIDE", "inchikey": "HFYGNSUGNRRQFF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8N2.ClH/c9-7-3-1-2-6-4-5-10-8(6)7;/h1-5,10H,9H2;1H", "smiles": "Cl.NC1=CC=CC=2C=CNC12"}, {"compound_id": 3254807, "pref_name": "4-HYDROXYANDROSTENEDIONE GLUCURONIDE", "inchikey": "JIKFCHILHFFTSH-NRIFOQJISA-N", "inchi": "InChI=1S/C25H34O9/c1-24-10-8-15(26)20(33-23-19(30)17(28)18(29)21(34-23)22(31)32)14(24)4-3-11-12-5-6-16(27)25(12,2)9-7-13(11)24/h11-13,17-19,21,23,28-30H,3-10H2,1-2H3,(H,31,32)/t11?,12?,13?,17-,18-,19+,21-,23+,24+,25-/m0/s1", "smiles": "C[C@@]12CCC(=O)C(=C2CCC2C3CCC(=O)[C@@]3(C)CCC12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3220700, "pref_name": "4-CHLORO-2H-1-BENZOTHIOPYRAN-3-CARBOXALDEHYDE", "inchikey": "DADSQEKJVIEJHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClOS/c11-10-7(5-12)6-13-9-4-2-1-3-8(9)10/h1-5H,6H2", "smiles": "ClC1=C(CSc2c1cccc2)C=O"}, {"compound_id": 3450274, "pref_name": "5-CHLORO-3-FLUORO-2-{4-[(R)-1-(5-BUTYLTHIO-1,3,4-OXADIAZOL-2-YL)ETHOXY]PHENOXY}PYRIDINE", "inchikey": "UHSZXDWYQBLUGE-GFCCVEGCSA-N", "inchi": "InChI=1S/C19H19ClFN3O3S/c1-3-4-9-28-19-24-23-17(27-19)12(2)25-14-5-7-15(8-6-14)26-18-16(21)10-13(20)11-22-18/h5-8,10-12H,3-4,9H2,1-2H3/t12-/m1/s1", "smiles": "CCCCSc1oc(nn1)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2"}, {"compound_id": 3452681, "pref_name": "2-(2-PROPYLPENTANOYLOXY)ETHYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE", "inchikey": "CAPVRRKSWDZXKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H43NO5/c1-7-9-23(10-8-2)29(35)37-19-20-38-30(36)24-13-11-22(12-14-24)28(34)33-25-15-16-26-27(21-25)32(5,6)18-17-31(26,3)4/h11-16,21,23H,7-10,17-20H2,1-6H3,(H,33,34)", "smiles": "CCCC(CCC)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C"}, {"compound_id": 3194708, "pref_name": "4,4''-DIAMINO-P-TERPHENYL", "inchikey": "QBSMHWVGUPQNJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16/h1-12H,19-20H2", "smiles": "Nc1ccc(cc1)c2ccc(cc2)c3ccc(N)cc3"}, {"compound_id": 3207849, "pref_name": "METHYL TOLUENESULPHONATE", "inchikey": "AXCVRQKOVCRCIX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O3S/c1-7-5-3-4-6-8(7)12(9,10)11-2/h3-6H,1-2H3", "smiles": "O=S(=O)(OC)C=1C=CC=CC1C"}, {"compound_id": 3255529, "pref_name": "PROPANAMIDE, N-[3-(DIETHYLAMINO)PHENYL]-", "inchikey": "WEAJAFRCXNDNBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O/c1-4-13(16)14-11-8-7-9-12(10-11)15(5-2)6-3/h7-10H,4-6H2,1-3H3,(H,14,16)", "smiles": "CCN(CC)c1cc(NC(=O)CC)ccc1"}, {"compound_id": 3448447, "pref_name": "5-((2-(2-(ALLYLTHIO)-1-NITROETHYLIDENE)IMIDAZOLIDIN-1-YL)METHYL)-2-CHLOROPYRIDINE", "inchikey": "XNNITCDRXFJLRB-WYMLVPIESA-N", "inchi": "InChI=1S/C14H17ClN4O2S/c1-2-7-22-10-12(19(20)21)14-16-5-6-18(14)9-11-3-4-13(15)17-8-11/h2-4,8,16H,1,5-7,9-10H2/b14-12+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\CSCC=C"}, {"compound_id": 3255407, "pref_name": "OXETORONE", "inchikey": "VZVRZTZPHOHSCK-YVLHZVERSA-N", "inchi": "InChI=1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3/b17-10-", "smiles": "CN(C)CCC=C1/c2oc3ccccc3c2COc2ccccc12"}, {"compound_id": 3206725, "pref_name": "[P-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO]BENZYL]TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "YWQGBEZVKSQFGW-UHFFFAOYSA-N", "inchi": "InChI=1/C24H23N3O2.ClH/c1-27(2,3)14-15-8-10-16(11-9-15)26-20-13-12-19(25)21-22(20)24(29)18-7-5-4-6-17(18)23(21)28;/h4-13H,14H2,1-3H3,(H2-,25,26,28,29);1H", "smiles": "[Cl-].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(N)C13)NC4=CC=C(C=C4)C[N+](C)(C)C"}, {"compound_id": 3253676, "pref_name": "SUDOXICAM", "inchikey": "SYCHUQUJURZQMO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11N3O4S2/c1-16-10(12(18)15-13-14-6-7-21-13)11(17)8-4-2-3-5-9(8)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)", "smiles": "O=C(NC1=NC=CS1)C2=C(O)C=3C=CC=CC3S(=O)(=O)N2C"}, {"compound_id": 3196081, "pref_name": "BUTANAMIDE, 2,2'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(2,1-DIAZENEDIYL)]BIS[N-(4-ETHOXYPHENYL)-3-OXO-", "inchikey": "LNBRYDZEIVHGHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H34Cl2N6O6/c1-5-49-27-13-9-25(10-14-27)39-35(47)33(21(3)45)43-41-31-17-7-23(19-29(31)37)24-8-18-32(30(38)20-24)42-44-34(22(4)46)36(48)40-26-11-15-28(16-12-26)50-6-2/h7-20,33-34H,5-6H2,1-4H3,(H,39,47)(H,40,48)", "smiles": "CCOc1ccc(NC(=O)C(N=Nc2ccc(cc2Cl)-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccc(OCC)cc3)c(Cl)c2)C(C)=O)cc1"}, {"compound_id": 3259335, "pref_name": "2-ISOPROPYLTHIAZOLE", "inchikey": "BZFIPFGRXRRZSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NS/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3", "smiles": "CC(C)c1nccs1"}, {"compound_id": 3214038, "pref_name": "N-[(6-CHLORO-3-PYRIDINYL)METHYL]-1,2-ETHANEDIAMINE", "inchikey": "HKSZSGAPTPXYTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12ClN3/c9-8-2-1-7(6-12-8)5-11-4-3-10/h1-2,6,11H,3-5,10H2", "smiles": "NCCNCc1ccc(Cl)nc1"}, {"compound_id": 3216278, "pref_name": "4,4'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[O-CRESOL]", "inchikey": "RKYWHGMMZMVODH-UHFFFAOYSA-N", "inchi": "InChI=1/C26H20Cl2N4O2/c1-15-11-19(5-9-25(15)33)29-31-23-7-3-17(13-21(23)27)18-4-8-24(22(28)14-18)32-30-20-6-10-26(34)16(2)12-20/h3-14,33-34H,1-2H3", "smiles": "ClC=1C=C(C=CC1N=NC2=CC=C(O)C(=C2)C)C3=CC=C(N=NC4=CC=C(O)C(=C4)C)C(Cl)=C3"}, {"compound_id": 3426649, "pref_name": "1-PHENYL-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-3-CARBOXYLIC ACID ", "inchikey": "ZJSUEWDIHUPPRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O2/c21-18(22)15-10-13-12-8-4-5-9-14(12)19-17(13)16(20-15)11-6-2-1-3-7-11/h1-9,15-16,19-20H,10H2,(H,21,22)", "smiles": "OC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4"}, {"compound_id": 3210282, "pref_name": "SODIUM 2,5-BIS[4-[(HEXAHYDRO-2,4,6-TRIOXO-5-PYRIMIDINYL)AZO]BENZAMIDO]BENZENESULPHONATE", "inchikey": "VKLUCXLNRCAZTK-UHFFFAOYSA-M", "inchi": "InChI=1/C28H20N10O11S.Na/c39-21(12-1-5-14(6-2-12)35-37-19-23(41)31-27(45)32-24(19)42)29-16-9-10-17(18(11-16)50(47,48)49)30-22(40)13-3-7-15(8-4-13)36-38-20-25(43)33-28(46)34-26(20)44;/h1-11,19-20H,(H,29,39)(H,30,40)(H,47,48,49)(H2,31,32,41,42,45)(H2,33,34,43,44,46);/q;+1/p-1", "smiles": "[Na+].O=C1NC(=O)C(N=NC2=CC=C(C=C2)C(=O)NC3=CC=C(NC(=O)C4=CC=C(N=NC5C(=O)NC(=O)NC5=O)C=C4)C(=C3)S(=O)(=O)[O-])C(=O)N1"}, {"compound_id": 3248183, "pref_name": "4-HO-MET", "inchikey": "ORWQBKPSGDRPPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O/c1-3-15(2)8-7-10-9-14-11-5-4-6-12(16)13(10)11/h4-6,9,14,16H,3,7-8H2,1-2H3", "smiles": "CCN(C)CCC1=CNC2=C1C(=CC=C2)O"}, {"compound_id": 3447036, "pref_name": "EPOXYPRIEURIANIN ACETATE", "inchikey": "JXMBHJRGSPOCKG-KQBAXVALSA-N", "inchi": "InChI=1S/C40H52O16/c1-11-19(2)33(53-23(6)43)36(48)54-34-31(35(46)47)32(20(3)40-28(55-40)14-25(39(34,40)9)24-12-13-50-17-24)38(8)26(15-29(44)49-10)37(7,18-51-21(4)41)56-30(45)16-27(38)52-22(5)42/h12-13,17,19,25-28,31-34H,3,11,14-16,18H2,1-2,4-10H3,(H,46,47)/t19-,25-,26+,27+,28-,31-,32-,33-,34+,37-,38-,39+,40-/m1/s1", "smiles": "CC[C@@H](C)[C@@H](OC(=O)C)C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@@]23O[C@@H]2C[C@H](c4cocc4)[C@@]13C)[C@@]5(C)[C@H](CC(=O)O[C@](C)(COC(=O)C)[C@@H]5CC(=O)OC)OC(=O)C)C(=O)O"}, {"compound_id": 3448496, "pref_name": "METHYL 8-[1-(3-METHOXYPHENYL)-2-(1,2,4-TRIAZOL-1-YL)ETHOXY]OCTANATE", "inchikey": "AKSXRAGRDNSUKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N3O4/c1-25-18-10-8-9-17(13-18)19(14-23-16-21-15-22-23)27-12-7-5-3-4-6-11-20(24)26-2/h8-10,13,15-16,19H,3-7,11-12,14H2,1-2H3", "smiles": "COC(=O)CCCCCCCOC(Cn1cncn1)c2cccc(OC)c2"}, {"compound_id": 3442806, "pref_name": "3-BENZYLTHIO-4-PROPARGYLSELENOQUINOLINE", "inchikey": "ZSWTXXBIPLJWLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NSSe/c1-2-12-22-19-16-10-6-7-11-17(16)20-13-18(19)21-14-15-8-4-3-5-9-15/h1,3-11,13H,12,14H2", "smiles": "C#CC[Se]c1c(SCc2ccccc2)cnc3ccccc13"}, {"compound_id": 3443038, "pref_name": "10-(3'-N-[(BETA-HYDROXYETHYL)PIPERAZINE]PROPYL)-1,3-DIMETHYL-10H-ACRIDINONE", "inchikey": "YNVIRRUCFWUDEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3O2/c1-18-16-19(2)23-22(17-18)27(21-7-4-3-6-20(21)24(23)29)9-5-8-25-10-12-26(13-11-25)14-15-28/h3-4,6-7,16-17,28H,5,8-15H2,1-2H3", "smiles": "Cc1cc(C)c2C(=O)c3ccccc3N(CCCN4CCN(CCO)CC4)c2c1"}, {"compound_id": 3452324, "pref_name": "2-(2-((3-HYDROXY-4-METHOXYBENZYLIDENE)HYDRAZONO)-3-P-TOLYL-2,3-DIHYDROTHIAZOL-4-YL)BENZENE-1,4-DIOL", "inchikey": "VNKGYGCPQPYODV-KYMYYYNMSA-N", "inchi": "InChI=1S/C24H21N3O4S/c1-15-3-6-17(7-4-15)27-20(19-12-18(28)8-9-21(19)29)14-32-24(27)26-25-13-16-5-10-23(31-2)22(30)11-16/h3-14,28-30H,1-2H3/b25-13+,26-24-", "smiles": "COc1ccc(\\C=N\\N=C\\2/SC=C(N2c3ccc(C)cc3)c4cc(O)ccc4O)cc1O"}, {"compound_id": 3245305, "pref_name": "DIETHYL TARTRATE", "inchikey": "YSAVZVORKRDODB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3", "smiles": "O=C(OCC)C(O)C(O)C(=O)OCC"}, {"compound_id": 3210686, "pref_name": "2-CYANO-N,N-DIETHYLACETAMIDE", "inchikey": "RYSHIRFTLKZVIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3", "smiles": "CCN(CC)C(=O)CC#N"}, {"compound_id": 3438980, "pref_name": "4-(6-(4-AMINOPHENYL)-2-MERCAPTO-3,4-DIHYDROPYRIMIDIN-4-YL)PHENOL", "inchikey": "MNOZVNQIJXOAIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3OS/c17-12-5-1-10(2-6-12)14-9-15(19-16(21)18-14)11-3-7-13(20)8-4-11/h1-9,15,20H,17H2,(H2,18,19,21)", "smiles": "Nc1ccc(cc1)C2=CC(NC(=N2)S)c3ccc(O)cc3"}, {"compound_id": 3196748, "pref_name": "(3H)INDAZOLE, 3,3-DIMETHYL-", "inchikey": "RZULCELCPQCEAC-UHFFFAOYSA-N", "smiles": "CC1(C)N=NC2=C1C=CC=C2"}, {"compound_id": 3250889, "pref_name": "1,4-DIMETHOXY-5-NITRO-2-(P-TOLYLTHIO)BENZENE", "inchikey": "PDJISJMRQRYBGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO4S/c1-10-4-6-11(7-5-10)21-15-9-13(19-2)12(16(17)18)8-14(15)20-3/h4-9H,1-3H3", "smiles": "COc1cc(Sc2ccc(C)cc2)c(OC)cc1[N+](=O)[O-]"}, {"compound_id": 3212180, "pref_name": "PHENOL, 2,2'-METHYLENEBIS[4-METHYL-", "inchikey": "XZXYQEHISUMZAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O2/c1-10-3-5-14(16)12(7-10)9-13-8-11(2)4-6-15(13)17/h3-8,16-17H,9H2,1-2H3", "smiles": "Cc1cc(Cc2cc(C)ccc2O)c(O)cc1"}, {"compound_id": 3210813, "pref_name": "TETRACHLOROPHTHALIC ANHYDRIDE", "inchikey": "AUHHYELHRWCWEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11", "smiles": "Clc1c2C(=O)OC(=O)c2c(Cl)c(Cl)c1Cl"}, {"compound_id": 3208829, "pref_name": "PURINE, 6-BROMO-", "inchikey": "CTGFGRDVWBZYNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)", "smiles": "Brc1ncnc2c1[nH]cn2"}, {"compound_id": 3250597, "pref_name": "METABOLITE CGA 373464 OF DIMETHACHLOR", "inchikey": "JOYZWOZQQXZLFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO6S/c1-8-4-3-5-9(2)12(8)13(6-11(15)16)10(14)7-20(17,18)19/h3-5H,6-7H2,1-2H3,(H,15,16)(H,17,18,19)", "smiles": "Cc1cccc(C)c1N(CC(O)=O)C(=O)CS(O)(=O)=O"}, {"compound_id": 3454327, "pref_name": "2-CHLORO-N-(2-(PROP-1-EN-2-YL)PHENYL)NICOTINAMIDE", "inchikey": "OBSNVMFTMVDDPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2O/c1-10(2)11-6-3-4-8-13(11)18-15(19)12-7-5-9-17-14(12)16/h3-9H,1H2,2H3,(H,18,19)", "smiles": "CC(=C)c1ccccc1NC(=O)c2cccnc2Cl"}, {"compound_id": 3251864, "pref_name": "1,3-PROPANEDIOL, 2-ETHYL-2-(HYDROXYMETHYL)-, POLYMER WITH OXIRANE", "inchikey": "RSROEZYGRKHVMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3.C2H4O/c1-2-6(3-7,4-8)5-9;1-2-3-1/h7-9H,2-5H2,1H3;1-2H2", "smiles": "C1CO1.CCC(CO)(CO)CO"}, {"compound_id": 3215018, "pref_name": "4-FLUOROPHENETHYLIC ALCOHOL", "inchikey": "MWUVGXCUHWKQJE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2", "smiles": "FC1=CC=C(C=C1)CCO"}, {"compound_id": 3432783, "pref_name": "SID448893 ", "inchikey": "UILYDUZXFHEGQP-OUKQBFOZSA-N", "inchi": "InChI=1S/C17H17NO/c1-2-15-10-6-7-11-16(15)18-17(19)13-12-14-8-4-3-5-9-14/h3-13H,2H2,1H3,(H,18,19)/b13-12+", "smiles": "CCc1ccccc1NC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3441684, "pref_name": "CARBAMOTHIOIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,S-HEPTYL ESTER", "inchikey": "YGSADQUVBMSUJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O2S2/c1-2-3-4-5-6-7-17-11(16)12-10(15)9-8-18-14-13-9/h8H,2-7H2,1H3,(H,12,15,16)", "smiles": "CCCCCCCSC(=O)NC(=O)c1csnn1"}, {"compound_id": 3434785, "pref_name": "4ALPHA-HYDROXYFRAXINELLONE", "inchikey": "ZCEUBPHEBYXFLM-SCDSUCTJSA-N", "inchi": "InChI=1S/C14H16O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,10,12,15H,3,5H2,1-2H3/t10-,12+,14-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1O"}, {"compound_id": 3214503, "pref_name": "PENTASODIUM 5-[[3-[[[4-[[4-[[8-[(3-AMINOBENZOYL)AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]-3-METHOXY-7-SULPHONATO-1-NAPHTHYL]AZO]-3-SULPHONATOPHENYL]AMINO]CARBONYL]PHENYL]AZO]SALICYLATE", "inchikey": "GWUTVSJRONXQFI-UHFFFAOYSA-I", "inchi": "InChI=1/C48H35N9O19S4.5Na/c1-76-39-22-36(55-54-35-12-8-27(19-40(35)79(70,71)72)50-46(60)24-5-3-7-28(15-24)52-53-29-9-13-38(58)34(18-29)48(62)63)33-20-30(77(64,65)66)10-11-32(33)43(39)56-57-44-41(80(73,74)75)17-25-16-31(78(67,68)69)21-37(42(25)45(44)59)51-47(61)23-4-2-6-26(49)14-23;;;;;/h2-22,58-59H,49H2,1H3,(H,50,60)(H,51,61)(H,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=CC(=C2)C(=O)NC3=CC=C(N=NC=4C=C(OC)C(N=NC=5C(O)=C6C(C=C(C=C6NC(=O)C=7C=CC=C(N)C7)S(=O)(=O)[O-])=CC5S(=O)(=O)[O-])=C8C=CC(=CC48)S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-])=CC=C1O"}, {"compound_id": 3205537, "pref_name": "ROXATIDINE ACETATE", "inchikey": "SMTZFNFIKUPEJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)", "smiles": "CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1"}, {"compound_id": 3460383, "pref_name": "5-[3-(4-CHLORO-PHENYL)-ACRYLOYL]-2-THIOXO-DIHYDROPYRIMIDINE-4,6-DIONE", "inchikey": "BJIGVNDWTNLRCL-ZZXKWVIFSA-N", "inchi": "InChI=1S/C13H9ClN2O3S/c14-8-4-1-7(2-5-8)3-6-9(17)10-11(18)15-13(20)16-12(10)19/h1-6,10H,(H2,15,16,18,19,20)/b6-3+", "smiles": "Clc1ccc(\\C=C\\C(=O)C2C(=O)NC(=S)NC2=O)cc1"}, {"compound_id": 3439437, "pref_name": "2-(5-AMINONAPHTHYLOXY)-1-(1-AZOLANYL)-1-ETHANONE", "inchikey": "ZYSOWLXCAIUVRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O2/c17-14-7-3-6-13-12(14)5-4-8-15(13)20-11-16(19)18-9-1-2-10-18/h3-8H,1-2,9-11,17H2", "smiles": "Nc1cccc2c(OCC(=O)N3CCCC3)cccc12"}, {"compound_id": 3217308, "pref_name": "2,4-DIFLUOROBENZYLAMINE", "inchikey": "QDZZDVQGBKTLHV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2", 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"inchi": "InChI=1S/C16H23N5O2S/c1-4-5-10-20(2)11-14(22)19-21-15(17-18-16(21)24)12-6-8-13(23-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,18,24)(H,19,22)", "smiles": "CCCCN(C)CC(=O)Nn1c(S)nnc1c2ccc(OC)cc2"}, {"compound_id": 3204178, "pref_name": "3-((4-HYDROXYPHENYL)AMINO)-2,6-DINITROBENZENESULPHONIC ACID", "inchikey": "YFPQLLJMKAPUQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O8S/c16-8-3-1-7(2-4-8)13-9-5-6-10(14(17)18)12(24(21,22)23)11(9)15(19)20/h1-6,13,16H,(H,21,22,23)", "smiles": "Oc1ccc(Nc2ccc(c(c2[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])cc1"}, {"compound_id": 3237120, "pref_name": "1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,4B,5,6,7,8,10,10A-DODECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, METHYL ESTER", "inchikey": "YUBSLXLMZVQYAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,14-15,17-18H,6-7,9-13H2,1-5H3", "smiles": "COC(=O)C1(C)CCCC2(C)C3CCC(CC3=CCC12)C(C)C"}, {"compound_id": 3194133, "pref_name": "DIMETHYL 7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPIONATE", "inchikey": "KXDBUXFHLISPRG-UHFFFAOYSA-N", "inchi": "InChI=1/C36H40N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h15-18H,9-14H2,1-8H3", "smiles": "O=C(OC)CCC=1C2=NC(=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C)CC)C(=C3C)CC)C1C"}, {"compound_id": 3440488, "pref_name": "4-NITRO-CINNAMANILIDE", "inchikey": "ZVHMVWZNUNXORH-DHZHZOJOSA-N", "inchi": "InChI=1S/C15H12N2O3/c18-15(16-13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)17(19)20/h1-11H,(H,16,18)/b11-8+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\C(=O)Nc2ccccc2)cc1"}, {"compound_id": 3446227, "pref_name": "3-(4-METHOXYBENZOFURAN-5-YL)-1-(4-METHOXYPHENYL)-5-PHENYL-1H-PYRAZOLE", "inchikey": "XWLLGKTVDLUMDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N2O3/c1-28-19-10-8-18(9-11-19)27-23(17-6-4-3-5-7-17)16-22(26-27)20-12-13-24-21(14-15-30-24)25(20)29-2/h3-16H,1-2H3", "smiles": "COc1ccc(cc1)n2nc(cc2c3ccccc3)c4ccc5occc5c4OC"}, {"compound_id": 3255560, "pref_name": "3,3,4,4,5,5,6,6,6-NONAFLUOROHEXYL NITRATE", "inchikey": "JTINRXZCXXXKMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4F9NO3/c7-3(8,1-2-19-16(17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2", "smiles": "[O-][N+](=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3247730, "pref_name": "SODIUM 3-(BENZOYLOXY)BENZOATE", "inchikey": "QFQFPFHUCRQDLH-UHFFFAOYSA-M", "inchi": "InChI=1/C14H10O4.Na/c15-13(16)11-7-4-8-12(9-11)18-14(17)10-5-2-1-3-6-10;/h1-9H,(H,15,16);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=C(OC(=O)C=2C=CC=CC2)C1"}, {"compound_id": 3249902, "pref_name": "1H-INDENOL", "inchikey": "KWRSKZMCJVFUGU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-6,9-10H", "smiles": "OC1C=CC=2C=CC=CC21"}, {"compound_id": 3220436, "pref_name": "(1-METHYL-1-PHENYLETHYL)PHENYL DIPHENYL PHOSPHATE", "inchikey": "NSKVIUBXDJHCAL-UHFFFAOYSA-N", "inchi": "InChI=1/C27H25O4P/c1-27(2,22-14-6-3-7-15-22)25-20-12-13-21-26(25)31-32(28,29-23-16-8-4-9-17-23)30-24-18-10-5-11-19-24/h3-21H,1-2H3", "smiles": "O=P(OC=1C=CC=CC1)(OC=2C=CC=CC2)OC=3C=CC=CC3C(C=4C=CC=CC4)(C)C"}, {"compound_id": 3218655, "pref_name": "2-BUTYNE, 1,4-DIBROMO-", "inchikey": "SAJMJXZROMTSEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Br2/c5-3-1-2-4-6/h3-4H2", "smiles": "BrCC#CCBr"}, {"compound_id": 3205908, "pref_name": "2-(4-TERT-BUTYL-2-CYCLOPENTYLPHENOXY)-1-METHYLETHYL CHLOROFORMATE", "inchikey": "SDTYWAICBVIOKU-UHFFFAOYSA-N", "inchi": "InChI=1/C19H27ClO3/c1-13(23-18(20)21)12-22-17-10-9-15(19(2,3)4)11-16(17)14-7-5-6-8-14/h9-11,13-14H,5-8,12H2,1-4H3", "smiles": "O=C(Cl)OC(C)COC1=CC=C(C=C1C2CCCC2)C(C)(C)C"}, {"compound_id": 3259815, "pref_name": "HEPTACHLOR EPOXIDE B", "inchikey": "ZXFXBSWRVIQKOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H", "smiles": "ClC1C2OC2C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl"}, {"compound_id": 3449141, "pref_name": "1-(2,4-DIMETHYLPHENYL)-3-(5-(2-FLUOROPHENYLAMINO)-1,3,4-OXADIAZOL-2-YL)-6-METHYLPYRIDAZIN-4(1H)-ONE", "inchikey": "ZOARZUAJUQRERI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18FN5O2/c1-12-8-9-17(13(2)10-12)27-14(3)11-18(28)19(26-27)20-24-25-21(29-20)23-16-7-5-4-6-15(16)22/h4-11H,1-3H3,(H,23,25)", "smiles": "CC1=CC(=O)C(=NN1c2ccc(C)cc2C)c3oc(Nc4ccccc4F)nn3"}, {"compound_id": 3446392, "pref_name": "2-(5-(4-(DIMETHYLAMINO)BENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "KVXQWMJSDDXKAV-XFFZJAGNSA-N", "inchi": "InChI=1S/C14H14N2O4S/c1-15(2)10-5-3-9(4-6-10)7-11-13(19)16(8-12(17)18)14(20)21-11/h3-7H,8H2,1-2H3,(H,17,18)/b11-7-", "smiles": "CN(C)c1ccc(\\C=C\\2/SC(=O)N(CC(=O)O)C2=O)cc1"}, {"compound_id": 3221155, "pref_name": "2-(METHOXYMETHYL)-2-METHYLPROPANE-1,3-DIOL", "inchikey": "PHYLYOUKLVCIAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3/c1-6(3-7,4-8)5-9-2/h7-8H,3-5H2,1-2H3", "smiles": "COCC(C)(CO)CO"}, {"compound_id": 3228572, "pref_name": "JWH-007", "inchikey": "IBBNKINXTRKICJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25NO/c1-3-4-9-17-26-18(2)24(22-14-7-8-16-23(22)26)25(27)21-15-10-12-19-11-5-6-13-20(19)21/h5-8,10-16H,3-4,9,17H2,1-2H3", "smiles": "CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43)C"}, {"compound_id": 3248847, "pref_name": "(Z)-N-PHENYL-9-OCTADECENEAMIDE", "inchikey": "YPUOCYKJOLQYQS-KTKRTIGZSA-N", "inchi": "InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)/b10-9-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)NC1=CC=CC=C1"}, {"compound_id": 3212703, "pref_name": "PROPYL HEXANOATE", "inchikey": "HTUIWRWYYVBCFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3", "smiles": "CCCCCC(=O)OCCC"}, {"compound_id": 3205250, "pref_name": "3-[(2-HYDROXYTETRADECYL)SULPHINYL]PROPIONIC ACID", "inchikey": "YWKGUDHHIUFKAS-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)15-22(21)14-13-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)", "smiles": "O=C(O)CCS(=O)CC(O)CCCCCCCCCCCC"}, {"compound_id": 3213338, "pref_name": "1,2-DIBENZOYL-1-TERT-BUTYLHYDRAZINE", "inchikey": "NISLLQUWIJASOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1"}, {"compound_id": 3243480, "pref_name": "BIS(BUTOXYETHOXYETHOXY)METHANE", "inchikey": "DKWHHTWSTXZKDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O6/c1-3-5-7-18-9-11-20-13-15-22-17-23-16-14-21-12-10-19-8-6-4-2/h3-17H2,1-2H3", "smiles": "CCCCOCCOCCOCOCCOCCOCCCC"}, {"compound_id": 3458306, "pref_name": "4-(4-((3-AMINOPROPYL)AMINO)-6-((4-NITROPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)-N-(7-CHLOROQUINOLIN-4-YL)PIPERAZINE-1-CARBOTHIOAMIDE", "inchikey": "YGWZYMYMLMHCGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28ClN11O2S/c27-17-2-7-20-21(8-11-29-22(20)16-17)32-26(41)37-14-12-36(13-15-37)25-34-23(30-10-1-9-28)33-24(35-25)31-18-3-5-19(6-4-18)38(39)40/h2-8,11,16H,1,9-10,12-15,28H2,(H,29,32,41)(H2,30,31,33,34,35)", "smiles": "NCCCNc1nc(Nc2ccc(cc2)[N+](=O)[O-])nc(n1)N3CCN(CC3)C(=S)Nc4ccnc5cc(Cl)ccc45"}, {"compound_id": 3238579, "pref_name": "CYCLOTETRAMETHYLENETETRANITRAMINE", "inchikey": "UZGLIIJVICEWHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2", "smiles": "[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3203213, "pref_name": "3-(BENZYLOXY)-2-CHLOROPROPIONIC ACID", "inchikey": "QEYBMJSQGBIRHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)", "smiles": "OC(=O)C(Cl)COCc1ccccc1"}, {"compound_id": 3432538, "pref_name": "QUINOXYFEN", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H", "smiles": "Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1"}, {"compound_id": 3231093, "pref_name": "[(6-ETHYL-3-HYDROXY-2-METHYLPHENYL)AMINO](OXO)ACETIC ACID", "inchikey": "LOFYUGDHUHIBAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-3-7-4-5-8(13)6(2)9(7)12-10(14)11(15)16/h4-5,13H,3H2,1-2H3,(H,12,14)(H,15,16)", "smiles": "Cc1c(NC(=O)C(=O)O)c(ccc1O)CC"}, {"compound_id": 3208328, "pref_name": "N-ISOBUTYL-SEC-BUTYLAMINE", "inchikey": "DVFVBAPHBZWJFX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19N/c1-5-8(4)9-6-7(2)3/h7-9H,5-6H2,1-4H3", "smiles": "N(CC(C)C)C(C)CC"}, {"compound_id": 3430407, "pref_name": "PHENYL ETHANOL", "inchikey": "WAPNOHKVXSQRPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3", "smiles": "CC(O)c1ccccc1"}, {"compound_id": 3254664, "pref_name": "TEREPHTHALYLIDENE DICAMPHOR SULFONIC ACID", "inchikey": "HEAHZSUCFKFERC-AXPXABNXSA-N", "inchi": "InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)/b19-13-,20-14-", "smiles": "CC1(C)C2CCC1(C[S](O)(=O)=O)C(=O)C2=Cc3ccc(cc3)/C=C4/C5CCC(C[S](O)(=O)=O)(C4=O)C5(C)C"}, {"compound_id": 3231796, "pref_name": "[3-(2,3-EPOXYPROPOXY)PROPYL]TRIETHOXYSILANE", "inchikey": "JXUKBNICSRJFAP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O5Si/c1-4-15-18(16-5-2,17-6-3)9-7-8-13-10-12-11-14-12/h12H,4-11H2,1-3H3", "smiles": "O(CCC[Si](OCC)(OCC)OCC)CC1OC1"}, {"compound_id": 3257732, "pref_name": "BENZONITRILE, 2-[2-(4-CHLOROPHENYL)ETHENYL]-5-(2H-NAPHTHO[1,2-D]TRIAZOL-2-YL)-", "inchikey": "VZMOHDAVPDNZFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H15ClN4/c26-21-11-6-17(7-12-21)5-8-18-9-13-22(15-20(18)16-27)30-28-24-14-10-19-3-1-2-4-23(19)25(24)29-30/h1-15H/b8-5+", "smiles": "Clc1ccc(/C=C/c2c(cc(cc2)n2nc3ccc4c(cccc4)c3n2)C#N)cc1"}, {"compound_id": 3444989, "pref_name": "3-(2-FLUOROPHENYL)-1-(5-METHYLFURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "RTSRDSWVEFGWAF-BQYQJAHWSA-N", "inchi": "InChI=1S/C14H11FO2/c1-10-6-9-14(17-10)13(16)8-7-11-4-2-3-5-12(11)15/h2-9H,1H3/b8-7+", "smiles": "Cc1oc(cc1)C(=O)\\C=C\\c2ccccc2F"}, {"compound_id": 3223759, "pref_name": "N,N'-HEXANE-1,6-DIYLBIS(12-HYDROXYOCTADECANAMIDE)", "inchikey": "CXPIOTOKMJNFSA-UHFFFAOYNA-N", "inchi": "InChI=1S/C42H84N2O4/c1-3-5-7-23-31-39(45)33-25-17-13-9-11-15-19-27-35-41(47)43-37-29-21-22-30-38-44-42(48)36-28-20-16-12-10-14-18-26-34-40(46)32-24-8-6-4-2/h39-40,45-46H,3-38H2,1-2H3,(H,43,47)(H,44,48)/t39-,40+", "smiles": "CCCCCCC(O)CCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3223192, "pref_name": "N-BUTYL-3-HYDROXYPYRIDINE-2-CARBOXAMIDE", "inchikey": "OWPOMFAYGIXICK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-2-3-6-12-10(14)9-8(13)5-4-7-11-9/h4-5,7,13H,2-3,6H2,1H3,(H,12,14)", "smiles": "CCCCNC(=O)c1ncccc1O"}, {"compound_id": 3196119, "pref_name": "TRAMADOL MET 14 -437", "inchikey": "YYZKQYNZKCKYJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO8/c1-23(2)12-14-7-4-5-10-22(14,13-8-6-9-15(11-13)29-3)31-21-18(26)16(24)17(25)19(30-21)20(27)28/h6,8-9,11,14,16-17,19,21,24-25H,4-5,7,10,12H2,1-3H3,(H,27,28)", "smiles": "C1(C(CN(C)C)CCCC1)(OC3OC(C(O)=O)C(O)C(O)C3=O)c2cc(OC)ccc2"}, {"compound_id": 3453992, "pref_name": "4-ETHOXYBENZIMIDAMIDE HYDROCHLORIDE", "inchikey": "YSBQUPLNWRIAMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O.ClH/c1-2-12-8-5-3-7(4-6-8)9(10)11;/h3-6H,2H2,1H3,(H3,10,11);1H", "smiles": "Cl.CCOc1ccc(cc1)C(=N)N"}, {"compound_id": 3436317, "pref_name": "N-(4-CHLOROPHENYL)-6-METHYL-4-[2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL]-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "UDFFAPHVCSKFDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN6O2S/c1-13-18(20(30)26-15-10-8-14(23)9-11-15)19(27-21(31)25-13)17-12-24-22(32-2)29(17)28-16-6-4-3-5-7-16/h3-12,19,28H,1-2H3,(H,26,30)(H2,25,27,31)", "smiles": "CSc1ncc(C2NC(=O)NC(=C2C(=O)Nc3ccc(Cl)cc3)C)n1Nc4ccccc4"}, {"compound_id": 3216895, "pref_name": "ACETIC ACID, BROMO-, 1-METHOXYISOPROPYL ESTER", "inchikey": "LATIKUXXNBZQFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11BrO3/c1-6(2,9-3)10-5(8)4-7/h4H2,1-3H3", "smiles": "COC(C)(C)OC(=O)CBr"}, {"compound_id": 3254083, "pref_name": "(2-CHLOROPHENYL)METHYL 4-HYDROXYBENZOATE", "inchikey": "ZDAAPEPLJTXHQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO3/c15-13-4-2-1-3-11(13)9-18-14(17)10-5-7-12(16)8-6-10/h1-8,16H,9H2", "smiles": "Oc1ccc(cc1)C(=O)OCc1c(Cl)cccc1"}, {"compound_id": 3219412, "pref_name": "2-[[3-[4-(BENZYL)-1-PIPERAZINYL]PROPYL]THIO]-1H-INDOLE MONOHYDROCHLORIDE", "inchikey": "NLSGHWHLZQAOCD-UHFFFAOYSA-N", "inchi": "InChI=1/C22H27N3S.ClH/c1-2-7-19(8-3-1)18-25-14-12-24(13-15-25)11-6-16-26-22-17-20-9-4-5-10-21(20)23-22;/h1-5,7-10,17,23H,6,11-16,18H2;1H", "smiles": "Cl.S(C1=CC=2C=CC=CC2N1)CCCN3CCN(CC=4C=CC=CC4)CC3"}, {"compound_id": 3221995, "pref_name": "SELENOUREA", "inchikey": "QNYNRMCLBNFLKJ-UHFFFAOYSA-N", "inchi": "InChI=1/CH4N2Se/c2-1(3)4/h(H4,2,3,4)", "smiles": "NC(=[Se])N"}, {"compound_id": 3220868, "pref_name": "1,4-DIHYDROXY-2,2,6,6-TETRAMETHYLPIPERIDINIUM 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE", "inchikey": "ZAYUYTRZLIIHAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO8/c1-13(2)5-9(17)6-14(3,4)16(13)24-11(20)8-15(23,12(21)22)7-10(18)19/h9,17,23H,5-8H2,1-4H3,(H,18,19)(H,21,22)", "smiles": "CC1(C)CC(O)CC(C)(C)N1OC(=O)CC(O)(CC(O)=O)C(O)=O"}, {"compound_id": 3454162, "pref_name": "N2-(5-FLUORO-2-METHYLPHENYL)-N3-ISOPENTYL-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "QNJYZLGWWPWCFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25FN4O2/c1-11(2)8-9-22-19(26)17-18(24-14(5)13(4)23-17)20(27)25-16-10-15(21)7-6-12(16)3/h6-7,10-11H,8-9H2,1-5H3,(H,22,26)(H,25,27)", "smiles": "CC(C)CCNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(F)ccc2C"}, {"compound_id": 3244485, "pref_name": "4-(P-TOLYL)-2-BUTANONE", "inchikey": "BUIRDOGDCJQFDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3", "smiles": "CC(=O)CCc1ccc(C)cc1"}, {"compound_id": 3234165, "pref_name": "ESTRADIENE DIONE-3-KETA", "inchikey": "XUOQKQRMICQUQC-AOIWGVFYSA-N", "inchi": "InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1", "smiles": "C[C@]12CC=C3[C@@H](CCC4=C3CCC5(C4)OCCO5)[C@@H]1CCC2=O"}, {"compound_id": 3229747, "pref_name": "3-CHLORO-N-(5-((4-CHLOROBENZOYL)AMINO)-9,10-DIHYDRO-4,8-DIHYDROXY-9,10-DIOXO-1-ANTHRYL)BENZAMIDE", "inchikey": "VSVIXEIZLUKQCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16Cl2N2O6/c29-15-6-4-13(5-7-15)27(37)31-17-8-10-19(33)23-21(17)25(35)24-20(34)11-9-18(22(24)26(23)36)32-28(38)14-2-1-3-16(30)12-14/h1-12,33-34H,(H,31,37)(H,32,38)", "smiles": "Oc1ccc(NC(=O)c2ccc(Cl)cc2)c2c1C(=O)c1c(c(O)ccc1NC(=O)c1cc(Cl)ccc1)C2=O"}, {"compound_id": 3431676, "pref_name": "(4-(3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZIN-6-YL)PHENYL)METHANOL", "inchikey": "ZGXOIUFSZFXEMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N5O/c22-10-11-1-3-12(4-2-11)14-9-21-15(13-5-19-20-6-13)7-18-16(21)8-17-14/h1-9,22H,10H2,(H,19,20)", "smiles": "OCc1ccc(cc1)c2cn3c(cnc3cn2)c4cn[nH]c4"}, {"compound_id": 3437749, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])QUINOLINE-3-[N-(PHENYL METHYLIDINE)]CARBOHYDRAZIDE", "inchikey": "BDJQJPMBISPVSZ-YSURURNPSA-N", "inchi": "InChI=1S/C21H15ClN4O2/c1-12-9-17(22)25-16-8-7-14-19(18(12)16)23-11-15(20(14)27)21(28)26-24-10-13-5-3-2-4-6-13/h2-11H,1H3,(H,23,27)(H,26,28)/b24-10+", "smiles": "Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)N\\N=C\\c4ccccc4"}, {"compound_id": 3203184, "pref_name": "3,6,10-TRIMETHYLUNDEC-9-EN-2-ONE", "inchikey": "WDQFBJRBQPVFJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O/c1-11(2)7-6-8-12(3)9-10-13(4)14(5)15/h7,12-13H,6,8-10H2,1-5H3", "smiles": "O=C(C)C(C)CCC(C)CCC=C(C)C"}, {"compound_id": 3239848, "pref_name": "3,3'-(HEXANE-1,6-DIYLDIAZANEDIYL)DIPROPANENITRILE", "inchikey": "ABYBSKYSXDSVJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N4/c13-7-5-11-15-9-3-1-2-4-10-16-12-6-8-14/h15-16H,1-6,9-12H2", "smiles": "N#CCCNCCCCCCNCCC#N"}, {"compound_id": 3225614, "pref_name": "2-CHLOROPROPYLDIMETHYLAMINE", "inchikey": "GYXWNSDLDXGMGU-UHFFFAOYNA-N", "inchi": "InChI=1S/C5H12ClN/c1-5(6)4-7(2)3/h5H,4H2,1-3H3/t5-/m0/s1", "smiles": "CC(Cl)CN(C)C"}, {"compound_id": 3252961, "pref_name": "ETHYL 4-(ACETYLTHIO)-BUTYRATE", "inchikey": "AKUUBUQNHOTPHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3", "smiles": "CCOC(=O)CCCSC(=O)C"}, {"compound_id": 3457445, "pref_name": "1-PHENYL-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "MYDDZSGCUUPBMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15N7O2S/c30-21(26-15-6-2-1-3-7-15)27-16-8-9-18-17(11-16)20(25-13-24-18)32-22-29-28-19(31-22)14-5-4-10-23-12-14/h1-13H,(H2,26,27,30)", "smiles": "O=C(Nc1ccccc1)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2"}, {"compound_id": 3460896, "pref_name": "1-(2-HYDROXY-4-METHOXYPHENYL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "MOESXQFGHNEYAH-RUDMXATFSA-N", "inchi": "InChI=1S/C16H14O4/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-10,17,19H,1H3/b9-4+", "smiles": "COc1ccc(C(=O)\\C=C\\c2ccc(O)cc2)c(O)c1"}, {"compound_id": 3227369, "pref_name": "TRICHLOROMETHYLSTYRENE", "inchikey": "AHTDISBPEICIPT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7Cl3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h2-6H,1H2", "smiles": "ClC(Cl)(Cl)C=1C=CC=CC1C=C"}, {"compound_id": 3218880, "pref_name": "3H-NAPHTH[1,8A-B]OXIREN-7-OL, OCTAHYDRO-4,4,7-TRIMETHYL-", "inchikey": "QVVMFJUENNEJOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-11(2)6-5-10-13(15-10)8-12(3,14)7-4-9(11)13/h9-10,14H,4-8H2,1-3H3", "smiles": "CC1(O)CCC2C(C)(C)CCC3OC23C1"}, {"compound_id": 3210086, "pref_name": "2-METHOXY-5-(1-PROPENYL)PHENOL", "inchikey": "LHJZSWVADJCBNI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3", "smiles": "OC1=CC(=CC=C1OC)C=CC"}, {"compound_id": 3255107, "pref_name": "2-HYDROXY-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-3-ONE", "inchikey": "VZRRCQOUNSHSGB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-7,12H,4-5H2,1-3H3", "smiles": "O=C1CC2CC(C1(O)C)C2(C)C"}, {"compound_id": 2124387, "pref_name": "ISOSULFAN BLUE", "inchikey": "YFKDCGWIINMRQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)", "smiles": "CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)cc1"}, {"compound_id": 3238820, "pref_name": "AZIRIDINE, 1-BENZOYL-", "inchikey": "HGBCPYMIZWPKMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c11-9(10-6-7-10)8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "O=C(N1CC1)c1ccccc1"}, {"compound_id": 3451097, "pref_name": "3-(1-ISONICOTINOYL-3-(4-METHOXYPHENYL)-1H-PYRAZOL-5-YL)-2H-CHROMEN-2-ONE", "inchikey": "RBTYZAFIOJMHLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17N3O4/c1-31-19-8-6-16(7-9-19)21-15-22(28(27-21)24(29)17-10-12-26-13-11-17)20-14-18-4-2-3-5-23(18)32-25(20)30/h2-15H,1H3", "smiles": "COc1ccc(cc1)c2cc(C3=Cc4ccccc4OC3=O)n(n2)C(=O)c5ccncc5"}, {"compound_id": 3446671, "pref_name": "2-{2-[1-(2,6-DIFLUOROPHENYL)ETHYLIDENE]HYDRAZINO}-4-METHYLBENZO[D]THIAZOLE", "inchikey": "ILORQMAGISTYLC-KEBDBYFISA-N", "inchi": "InChI=1S/C16H13F2N3S/c1-9-5-3-8-13-15(9)19-16(22-13)21-20-10(2)14-11(17)6-4-7-12(14)18/h3-8H,1-2H3,(H,19,21)/b20-10+", "smiles": "C\\C(=N/Nc1nc2c(C)cccc2s1)\\c3c(F)cccc3F"}, {"compound_id": 3452786, "pref_name": "(Z)-(2-(4-(METHYLSULFONYL)PHENYL)HEPT-1-ENE-1,1-DIYL)DIBENZENE", "inchikey": "XIIKZAOMYRHRQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28O2S/c1-3-4-7-16-25(21-17-19-24(20-18-21)29(2,27)28)26(22-12-8-5-9-13-22)23-14-10-6-11-15-23/h5-6,8-15,17-20H,3-4,7,16H2,1-2H3", "smiles": "CCCCCC(=C(c1ccccc1)c2ccccc2)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3458713, "pref_name": "4-(1H-IMIDAZOLE-1-YL)-5,7-DIMETHOXY-2-PHENYLQUINOLINE", "inchikey": "TZSRESUMYOIXEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O2/c1-24-15-10-17-20(19(11-15)25-2)18(23-9-8-21-13-23)12-16(22-17)14-6-4-3-5-7-14/h3-13H,1-2H3", "smiles": "COc1cc(OC)c2c(cc(nc2c1)c3ccccc3)n4ccnc4"}, {"compound_id": 2324564, "pref_name": "D-GALACTOSE", "inchikey": "WQZGKKKJIJFFOK-SVZMEOIVSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1", "smiles": "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3229867, "pref_name": "ISOPROPYL FORMATE", "inchikey": "RMOUBSOVHSONPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3", "smiles": "CC(C)OC=O"}, {"compound_id": 3458347, "pref_name": "4-{3-[4-(2,4-DICHLORO-BENZYL)-PIPERIZIN-1-YL]-PROPOXY}-7-METHOXY-3-PHENYL-2H-CHROMEN-2-ONE", "inchikey": "BHVXNFFKZADHCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30Cl2N2O4/c1-36-24-10-11-25-27(19-24)38-30(35)28(21-6-3-2-4-7-21)29(25)37-17-5-12-33-13-15-34(16-14-33)20-22-8-9-23(31)18-26(22)32/h2-4,6-11,18-19H,5,12-17,20H2,1H3", "smiles": "COc1ccc2C(=C(C(=O)Oc2c1)c3ccccc3)OCCCN4CCN(Cc5ccc(Cl)cc5Cl)CC4"}, {"compound_id": 3442785, "pref_name": "4,5,6-TRIBROMO-7-O-[(2-HYDROXY-3-PIPERIDIN)PROPYL]-2,3-DIHYDRO-2,2-DIMETHYLBENZOFURAN", "inchikey": "LUJKSZUHRJCCNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22Br3NO3/c1-17(2)8-10-12(18)13(19)14(20)16(15(10)24-17)23-9-11(22)21-6-4-3-5-7-21/h11,22H,3-9H2,1-2H3", "smiles": "CC1(C)Cc2c(Br)c(Br)c(Br)c(OCC(O)N3CCCCC3)c2O1"}, {"compound_id": 3230878, "pref_name": "2-BROMOTHIOANISOLE", "inchikey": "ALAQDUSTXPEHMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3", "smiles": "CSc1ccccc1Br"}, {"compound_id": 3211739, "pref_name": "ACETIC ACID, (HEXYLOXY)-", "inchikey": "HJOGHUABHYACMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-2-3-4-5-6-11-7-8(9)10/h2-7H2,1H3,(H,9,10)", "smiles": "CCCCCCOCC(=O)O"}, {"compound_id": 3224089, "pref_name": "4,5-BIS(HEXYLOXY)-2-NITROBENZALDEHYDE", "inchikey": "QAHWYUZOCUJCSW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H29NO5/c1-3-5-7-9-11-24-18-13-16(15-21)17(20(22)23)14-19(18)25-12-10-8-6-4-2/h13-15H,3-12H2,1-2H3", "smiles": "O=CC1=CC(OCCCCCC)=C(OCCCCCC)C=C1[N+](=O)[O-]"}, {"compound_id": 3460305, "pref_name": "2-[2-(4-PHENYLPIPERAZIN-1-YL)ETHYL]-6-PHENYLPYRIDAZIN-3(2H)-ONE", "inchikey": "GJDSMCSPHGVZQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N4O/c27-22-12-11-21(19-7-3-1-4-8-19)23-26(22)18-15-24-13-16-25(17-14-24)20-9-5-2-6-10-20/h1-12H,13-18H2", "smiles": "O=C1C=CC(=NN1CCN2CCN(CC2)c3ccccc3)c4ccccc4"}, {"compound_id": 3220598, "pref_name": "SODIUM MERCAPTOPYRUVATE", "inchikey": "CODUSAVZTZYYDD-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)", "smiles": "[Na+].[O-]C(=O)C(=O)CS"}, {"compound_id": 3206498, "pref_name": "PERFLUOROHEPTANENITRILE", "inchikey": "NBBJALWGNSZLRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F13N/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N"}, {"compound_id": 2319086, "pref_name": "IODOCHOLESTEROL", "inchikey": "FIOAEFCJGZJUPW-FTLVODPJSA-N", "inchi": "InChI=1S/C27H45IO/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CI)[C@H]3CC[C@]12C"}, {"compound_id": 3235970, "pref_name": "L-TRYPTOPHAN", "inchikey": "QIVBCDIJIAJPQS-VIFPVBQESA-N", "inchi": "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1", "smiles": "N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O"}, {"compound_id": 3236722, "pref_name": "(TRIPHENYLPHOSPHORANYLIDENE)ACETONITRILE", "inchikey": "APISVOVOJVZIBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16NP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17H", "smiles": "N#CC=P(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3233214, "pref_name": "5-ISOPROPYL-O-TOLYL NICOTINATE", "inchikey": "SZCZJXCLBISPEH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17NO2/c1-11(2)13-7-6-12(3)15(9-13)19-16(18)14-5-4-8-17-10-14/h4-11H,1-3H3", "smiles": "O=C(OC1=CC(=CC=C1C)C(C)C)C=2C=NC=CC2"}, {"compound_id": 3225660, "pref_name": "CYBUTRYNESULFOXIDE", "inchikey": "VZKQTLMMAWDPBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N5OS/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)18(4)17/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)", "smiles": "CS(=O)c1nc(NC2CC2)nc(NC(C)(C)C)n1"}, {"compound_id": 3214527, "pref_name": "1,2,3,4-TETRAFLUOROBENZENE", "inchikey": "SOZFIIXUNAKEJP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2F4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H", "smiles": "FC1=CC=C(F)C(F)=C1F"}, {"compound_id": 3242885, "pref_name": "DISODIUM [[[4-[(SULPHONATOMETHYL)AMINO]PHENYL]SULPHONYL]AMINO]METHANESULPHONATE", "inchikey": "OTGATJDRBGEMQH-UHFFFAOYSA-L", "inchi": "InChI=1/C8H12N2O8S3.2Na/c11-19(12,13)5-9-7-1-3-8(4-2-7)21(17,18)10-6-20(14,15)16;;/h1-4,9-10H,5-6H2,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])CNC1=CC=C(C=C1)S(=O)(=O)NCS(=O)(=O)[O-]"}, {"compound_id": 3442792, "pref_name": "2,3-DIHYDRO-2,2-DIMETHYL-7-BENZOFURANOL", "inchikey": "WJGPNUBJBMCRQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3", "smiles": "CC1(C)Cc2cccc(O)c2O1"}, {"compound_id": 3199110, "pref_name": "BETA-HYDROXYFENTANYL", "inchikey": "JEFVHLMGRUJLET-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3", "smiles": "CCC(=O)N(C1CCN(CC1)CC(C2=CC=CC=C2)O)C3=CC=CC=C3"}, {"compound_id": 3194139, "pref_name": "9-DECENYL BENZOATE", "inchikey": "KTKUVSSAEZNITC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O2/c1-2-3-4-5-6-7-8-12-15-19-17(18)16-13-10-9-11-14-16/h2,9-11,13-14H,1,3-8,12,15H2", "smiles": "C=CCCCCCCCCOC(=O)c1ccccc1"}, {"compound_id": 3430026, "pref_name": "1-(5-CYANOPYRIDIN-2-YL)-3-((1-METHYL-1H-PYRROL-2-YL)METHYL)THIOUREA", "inchikey": "GEULJVYVXYBNLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N5S/c1-18-6-2-3-11(18)9-16-13(19)17-12-5-4-10(7-14)8-15-12/h2-6,8H,9H2,1H3,(H2,15,16,17,19)", "smiles": "Cn1cccc1CNC(=S)Nc2ccc(cn2)C#N"}, {"compound_id": 3203434, "pref_name": "BENZENEACETIC ACID, 2-[(6-CHLORO-4-PYRIMIDINYL)OXY]-A-(DIMETHOXYMETHYL)-, METHYL ESTER", "inchikey": "UCUILAKBJKOVIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN2O5/c1-21-15(20)14(16(22-2)23-3)10-6-4-5-7-11(10)24-13-8-12(17)18-9-19-13/h4-9,14,16H,1-3H3", "smiles": "COC(OC)C(C(=O)OC)c1ccccc1Oc1cc(Cl)ncn1"}, {"compound_id": 3262171, "pref_name": "2,3,3,4,4,5,5-HEPTAFLUORO-1-PENTENE", "inchikey": "ZHKVUSSHABANQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3F7/c1-2(6)4(9,10)5(11,12)3(7)8/h3H,1H2", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)=C"}, {"compound_id": 3216288, "pref_name": "2,6-DIFLUOROBENZOPHENONE", "inchikey": "KTRGJHDNHIPMEY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8F2O/c14-10-7-4-8-11(15)12(10)13(16)9-5-2-1-3-6-9/h1-8H", "smiles": "O=C(C=1C=CC=CC1)C=2C(F)=CC=CC2F"}, {"compound_id": 3432480, "pref_name": "ETHYL 4-(4-AMINOPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "AGDKAUYFGPEOIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-4-6-10(15)7-5-9/h4-7,12H,3,15H2,1-2H3,(H2,16,17,20)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(N)cc2"}, {"compound_id": 3219533, "pref_name": "2,4-HEXADIEN-1-OL, 1-ACETATE", "inchikey": "PXVKYPFROMBALG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3", "smiles": "CC=CC=CCOC(C)=O"}, {"compound_id": 3436700, "pref_name": "(2-(2-(TRIFLUOROMETHYL)PHENYL)ETHYLIDENE)HYDRAZINE", "inchikey": "RYOODZAZILIYRO-MKMNVTDBSA-N", "inchi": "InChI=1S/C9H9F3N2/c10-9(11,12)8-4-2-1-3-7(8)5-6-14-13/h1-4,6H,5,13H2/b14-6+", "smiles": "N\\N=C\\Cc1ccccc1C(F)(F)F"}, {"compound_id": 3200146, "pref_name": "DISODIUM 5-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "QVRFXMZQDWYBSU-UHFFFAOYSA-L", "inchi": "InChI=1/C19H13ClN8O10S2.2Na/c20-17-23-18(21)25-19(24-17)22-11-6-9(39(33,34)35)3-7-4-13(40(36,37)38)15(16(30)14(7)11)27-26-10-5-8(28(31)32)1-2-12(10)29;;/h1-6,29-30H,(H,33,34,35)(H,36,37,38)(H3,21,22,23,24,25);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Nc4nc(Nc3cc(cc2cc(c(N=Nc1cc(ccc1O)[N+]([O-])=O)c(O)c23)S([O-])(=O)=O)S([O-])(=O)=O)nc(Cl)n4"}, {"compound_id": 3221954, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(1-PHENYLETHOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "LLURZZQATGMQGS-NLNZTVMASA-N", "inchi": "InChI=1S/C14H18O7/c1-7(8-5-3-2-4-6-8)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h2-7,9-12,14-17H,1H3,(H,18,19)/t7?,9-,10-,11+,12-,14?/m0/s1", "smiles": "CC(c1ccccc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3211678, "pref_name": "ALLYLPENTAFLUOROBENZENE", "inchikey": "YBDBTBVNQQBHGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H5F5/c1-2-3-4-5(10)7(12)9(14)8(13)6(4)11/h2H,1,3H2", "smiles": "FC=1C(F)=C(F)C(=C(F)C1F)CC=C"}, {"compound_id": 3236915, "pref_name": "SODIUM 1,2,3,6-TETRAHYDRO-2,6-DIOXOPYRIMIDINE-4-CARBOXYLATE", "inchikey": "ZTHMWDSJKLNDTE-UHFFFAOYSA-M", "inchi": "InChI=1/C5H4N2O4.Na/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);/q;+1/p-1", "smiles": "[Na+].[O-]C(=O)C1=CC(=O)NC(=O)N1"}, {"compound_id": 3433438, "pref_name": "(5Z)-3-BENZYL-5-(3-CHLOROBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "XTGIWJJGSIPEHL-BOPFTXTBSA-N", "inchi": "InChI=1S/C18H13ClO2/c19-16-8-4-7-14(10-16)11-17-12-15(18(20)21-17)9-13-5-2-1-3-6-13/h1-8,10-12H,9H2/b17-11-", "smiles": "Clc1cccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)c1"}, {"compound_id": 3439576, "pref_name": "4-[3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]-1-(4-FLUOROPHENYL)-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "CNKCPJRLQWYZFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H23ClFN3O2/c31-20-11-9-19(10-12-20)30-25(18-34(33-30)22-5-2-1-3-6-22)24-17-28(37)35(23-15-13-21(32)14-16-23)26-7-4-8-27(36)29(24)26/h1-3,5-6,9-16,18,24H,4,7-8,17H2", "smiles": "Fc1ccc(cc1)N2C(=O)CC(C3=C2CCCC3=O)c4cn(nc4c5ccc(Cl)cc5)c6ccccc6"}, {"compound_id": 3218851, "pref_name": "N-[2-[BIS(2-HYDROXYETHYL)AMINO]ETHYL]STEARAMIDE MONOHYDROCHLORIDE", "inchikey": "ANLDAHIIWSEIOK-UHFFFAOYSA-N", "inchi": "InChI=1/C24H50N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)25-18-19-26(20-22-27)21-23-28;/h27-28H,2-23H2,1H3,(H,25,29);1H", "smiles": "Cl.O=C(NCCN(CCO)CCO)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3434358, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-(2,4-DICHLOROPHENYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "HVOAAQTUPGRSAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17Cl3N6O3/c26-16-4-5-17(18(27)10-16)23-25(13-29,14-30)21(19-2-1-9-37-19)22(34(35)36)24-32(7-8-33(23)24)12-15-3-6-20(28)31-11-15/h1-6,9-11,21,23H,7-8,12H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4ccc(Cl)cc4Cl)C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3216771, "pref_name": "RESIN ACIDS AND ROSIN ACIDS, ESTERS WITH ETHYLENE GLYCOL", "inchikey": "REJSFJZSMNKNNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H50O7/c1-23(2)24-6-8-26-25(22-24)7-9-27-29(26,3)10-5-11-30(27,4)28(32)37-21-20-36-19-18-35-17-16-34-15-14-33-13-12-31/h7,22-23,26-27,31H,5-6,8-21H2,1-4H3", "smiles": "CC(C)C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)OCCOCCOCCOCCOCCO"}, {"compound_id": 3442122, "pref_name": "3-BROMO-N-(4-CHLOROPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "CURCZEAIXHOPQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrCl2N4O/c16-13-8-12(15(23)20-10-5-3-9(17)4-6-10)22(21-13)14-11(18)2-1-7-19-14/h1-8H,(H,20,23)", "smiles": "Clc1ccc(NC(=O)c2cc(Br)nn2c3ncccc3Cl)cc1"}, {"compound_id": 3198229, "pref_name": "2-ETHYLHEXYL 8-METHYLNONYL PHTHALATE", "inchikey": "KRVAUPJDDLBZBB-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-5-7-16-22(6-2)20-30-26(28)24-18-13-12-17-23(24)25(27)29-19-14-10-8-9-11-15-21(3)4/h12-13,17-18,21-22H,5-11,14-16,19-20H2,1-4H3", "smiles": "O=C(OCCCCCCCC(C)C)C=1C=CC=CC1C(=O)OCC(CC)CCCC"}, {"compound_id": 3226241, "pref_name": "2-(1,1-DIMETHYLETHYL)-4-((5-(1,1-DIMETHYLETHYL)-4-HYDROXY-2-METHYLPHENYL)THIO)-5-METHYLPHENYL 3-(TETRADECYLTHIO)PROPIONATE", "inchikey": "KZGUOWQZNAJJOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H62O3S2/c1-10-11-12-13-14-15-16-17-18-19-20-21-23-43-24-22-37(41)42-34-26-30(3)36(28-32(34)39(7,8)9)44-35-27-31(38(4,5)6)33(40)25-29(35)2/h25-28,40H,10-24H2,1-9H3", "smiles": "CCCCCCCCCCCCCCSCCC(=O)Oc1c(cc(Sc2cc(c(O)cc2C)C(C)(C)C)c(C)c1)C(C)(C)C"}, {"compound_id": 3203410, "pref_name": "FENETHACARB", "inchikey": "HUNDISMVCBSIKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-4-9-6-10(5-2)8-11(7-9)15-12(14)13-3/h6-8H,4-5H2,1-3H3,(H,13,14)", "smiles": "CCC1=CC(OC(=O)NC)=CC(CC)=C1;CCc1cc(CC)cc(OC(=O)NC)c1"}, {"compound_id": 3209053, "pref_name": "DIMETHYL 2-SULPHOTEREPHTHALATE", "inchikey": "UOOQUQHTCHZDLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O7S/c1-16-9(11)6-3-4-7(10(12)17-2)8(5-6)18(13,14)15/h3-5H,1-2H3,(H,13,14,15)", "smiles": "COC(=O)c1cc(c(cc1)C(=O)OC)S(=O)(=O)O"}, {"compound_id": 3251745, "pref_name": "5-CHLORO-2-(1H-TETRAZOL-5-YL)ANILINE", "inchikey": "KKTZHFZXGZLTLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClN5/c8-4-1-2-5(6(9)3-4)7-10-12-13-11-7/h1-3H,9H2,(H,10,11,12,13)", "smiles": "Nc1c(ccc(Cl)c1)c1n[nH]nn1"}, {"compound_id": 3207990, "pref_name": "N-HEXADECYL-2-HYDROXY-N,N-DIMETHYLCYCLOHEXANAMINIUM", "inchikey": "YPQVDFLBDPTGLB-UHFFFAOYSA-N", "inchi": "InChI=1/C24H50NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(2,3)23-20-17-18-21-24(23)26/h23-24,26H,4-22H2,1-3H3/q+1", "smiles": "OC1CCCCC1[N+](C)(C)CCCCCCCCCCCCCCCC"}, {"compound_id": 3202333, "pref_name": "METHYL 1-METHYL-2-OXOCYCLOPENTANECARBOXYLATE", "inchikey": "TZHZMYGNHVTEFA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O3/c1-8(7(10)11-2)5-3-4-6(8)9/h3-5H2,1-2H3", "smiles": "O=C(OC)C1(C(=O)CCC1)C"}, {"compound_id": 3240897, "pref_name": "2-(4-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)PHENYL)-6-METHYLBENZOTHIAZOLE-7-SULPHONIC ACID", "inchikey": "IHXSKOQMJPMEFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O4S2/c1-10-3-8-14-16(17(10)27(23,24)25)26-18(19-14)12-4-6-13(7-5-12)21-15(22)9-11(2)20-21/h3-8H,9H2,1-2H3,(H,23,24,25)", "smiles": "CC1=NN(C(=O)C1)c1ccc(cc1)c1nc2c(s1)c(c(C)cc2)S(=O)(=O)O"}, {"compound_id": 3207567, "pref_name": "METHYL 1,3,3-TRIMETHYL-2-METHYLIDENE-2,3-DIHYDRO-1H-INDOLE-5-CARBOXYLATE", "inchikey": "CVHDZBBLDJRKOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO2/c1-9-14(2,3)11-8-10(13(16)17-5)6-7-12(11)15(9)4/h6-8H,1H2,2-5H3", "smiles": "COC(=O)c1ccc2N(C)C(=C)C(C)(C)c2c1"}, {"compound_id": 3459823, "pref_name": "5-(3-CHLOROPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDRO-1HPYRAZOLE", "inchikey": "KDZWBFNKBLFWOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O2/c16-12-3-1-2-11(8-12)15-9-14(17-18-15)10-4-6-13(7-5-10)19(20)21/h1-8,15,18H,9H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NNC(C2)c3cccc(Cl)c3"}, {"compound_id": 3224692, "pref_name": ".BETA.-ALANINE, N-[3-(ACETYLAMINO)-4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]-N-(2-CYANOETHYL)-, 2-METHOXYETHYL ESTER", "inchikey": "KKDFDCUNVXQWKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN6O6/c1-16(31)26-22-15-17(29(10-3-9-25)11-8-23(32)36-13-12-35-2)4-7-21(22)28-27-20-6-5-18(30(33)34)14-19(20)24/h4-7,14-15H,3,8,10-13H2,1-2H3,(H,26,31)/b28-27-", "smiles": "COCCOC(=O)CCN(CCC#N)c1cc(NC(=O)C)c(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3122933, "pref_name": "MW-150", "inchikey": "CIIVUDIZZJLXCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N5/c1-28-12-14-29(15-13-28)23-17-22(19-8-10-25-11-9-19)24(27-26-23)21-7-6-18-4-2-3-5-20(18)16-21/h2-11,16-17H,12-15H2,1H3", "smiles": "CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1"}, {"compound_id": 3260250, "pref_name": "DIHYDROXYTHIOBINUPHARIDINE", "inchikey": "DYEOLAMWQVWASS-XKCSGWQSSA-N", "smiles": "C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3([C@H]2O)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5[C@@H]4O)C6=COC=C6)C)SC3)C7=COC=C7"}, {"compound_id": 3205107, "pref_name": "2,5-DIMETHYL-1H-IMIDAZOLE-4-CARBODITHIOIC ACID", "inchikey": "IYGWFIIGWCNJAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2S2/c1-3-5(6(9)10)8-4(2)7-3/h1-2H3,(H,7,8)(H,9,10)", "smiles": "Cc1nc(C(=S)S)c(C)[nH]1"}, {"compound_id": 3196808, "pref_name": "2-PHENYL-3-BUTYN-2-OL", "inchikey": "KSLSOBUAIFEGLT-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3/t10-/m0/s1", "smiles": "CC(O)(C#C)c1ccccc1"}, {"compound_id": 3445692, "pref_name": "2-{2-[4-(NAPHTHALEN-2-YLOXY)BENZYLIDENE]HYDRAZINYL}-1,3-BENZOTHIAZOLE", "inchikey": "INADFYIUUOZYML-PCLIKHOPSA-N", "inchi": "InChI=1S/C24H17N3OS/c1-2-6-19-15-21(14-11-18(19)5-1)28-20-12-9-17(10-13-20)16-25-27-24-26-22-7-3-4-8-23(22)29-24/h1-16H,(H,26,27)/b25-16+", "smiles": "N(\\N=C\\c1ccc(Oc2ccc3ccccc3c2)cc1)c4nc5ccccc5s4"}, {"compound_id": 3248141, "pref_name": "6-(7-CHLORO-1,8-NAPHTHYRIDIN-2-YL)-5H-PYRROLO(3,4-B)PYRAZINE-5,7(6H)-DIONE", "inchikey": "YAWCXNBQBCOBBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6ClN5O2/c15-8-3-1-7-2-4-9(19-12(7)18-8)20-13(21)10-11(14(20)22)17-6-5-16-10/h1-6H", "smiles": "Clc1nc2nc(ccc2cc1)N1C(=O)c2nccnc2C1=O"}, {"compound_id": 3208221, "pref_name": "3-METHYLBUTA-1,3-DIEN-2-YL ACETATE", "inchikey": "IPFWQVCMDDZCMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-5(2)6(3)9-7(4)8/h1,3H2,2,4H3", "smiles": "CC(=O)OC(=C)C(=C)C"}, {"compound_id": 3257022, "pref_name": "HYDROXYZILEUTON", "inchikey": "ZQQVPNNYZLDMMO-LURJTMIESA-N", "inchi": "InChI=1S/C11H12N2O3S/c1-6(13(16)11(12)15)9-4-7-2-3-8(14)5-10(7)17-9/h2-6,14,16H,1H3,(H2,12,15)/t6-/m0/s1", "smiles": "C[C@@H](c1cc2ccc(cc2s1)O)N(C(=N)O)O"}, {"compound_id": 3241662, "pref_name": "3-[P-(HEXYLOXY)PHENYL]PROPIONIC ACID", "inchikey": "XSLSHDVWFGILIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O3/c1-2-3-4-5-12-18-14-9-6-13(7-10-14)8-11-15(16)17/h6-7,9-10H,2-5,8,11-12H2,1H3,(H,16,17)", "smiles": "O=C(O)CCC1=CC=C(OCCCCCC)C=C1"}, {"compound_id": 3431741, "pref_name": "4-(4,4-DIPHENYLBUTYL)-5-(PIPERIDIN-4-YL)ISOXAZOL-3-OL", "inchikey": "YTIGXAAJOBPUGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O2/c27-24-22(23(28-26-24)20-14-16-25-17-15-20)13-7-12-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,20-21,25H,7,12-17H2,(H,26,27)", "smiles": "Oc1noc(C2CCNCC2)c1CCCC(c3ccccc3)c4ccccc4"}, {"compound_id": 3196368, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-DIMETHOXY-", "inchikey": "PEUAYWBFWSCPHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-11-7-3-5-9-13(11)15(17)10-6-4-8-12(20-2)14(10)16(9)18/h3-8H,1-2H3", "smiles": "COc1cccc2c1C(=O)c1cccc(OC)c1C2=O"}, {"compound_id": 3447893, "pref_name": "DIHYDROCEDRELONEDIACETATE", "inchikey": "BJMWTBGEMKJDQD-ZVLDLJJCSA-N", "inchi": "InChI=1S/C28H34O6/c1-15(29)33-21-22-24(2,3)19(30)8-10-25(22,4)18-7-11-26(5)17(16-9-12-32-14-16)13-20-28(26,34-20)27(18,6)23(21)31/h9,12,14,17-18,20H,7-8,10-11,13H2,1-6H3/t17-,18+,20+,25+,26-,27-,28+/m0/s1", "smiles": "CC(=O)OC1=C2C(C)(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45[C@]3(C)C1=O)c6cocc6"}, {"compound_id": 3454698, "pref_name": "METHYL N-(6-CHLOROPYRIDIN-3-YL)METHYL-N'-CYANOCARBAMIMIDOTHIOATE", "inchikey": "JLWQAFJDMDZSMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN4S/c1-15-9(14-6-11)13-5-7-2-3-8(10)12-4-7/h2-4H,5H2,1H3,(H,13,14)", "smiles": "CS\\C(=N/C#N)\\NCc1ccc(Cl)nc1"}, {"compound_id": 2319641, "pref_name": "RELENOPRIDE", "inchikey": "KGMMSPVVHZGPHL-NRFANRHFSA-N", "inchi": "InChI=1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/t21-/m0/s1", "smiles": "COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CC[C@H](OC(N)=O)c2ccc(F)cc2)CC1"}, {"compound_id": 3458196, "pref_name": "(Z)-2-(4-OXO-2-THIOXO-5-((6-((3-(TRIFLUOROMETHYL)BENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)THIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "HCSHMMMBJRIJBL-JMIUGGIZSA-N", "inchi": "InChI=1S/C24H16F3NO4S2/c25-24(26,27)18-3-1-2-15(9-18)13-32-19-7-6-16-8-14(4-5-17(16)11-19)10-20-22(31)28(12-21(29)30)23(33)34-20/h1-11H,12-13H2,(H,29,30)/b20-10-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4cccc(c4)C(F)(F)F)ccc3c2)\\C1=O"}, {"compound_id": 3230977, "pref_name": "METHYL 3-HYDROXYFURO(3,2-B)PYRIDINE-2-CARBOXYLATE", "inchikey": "BIMSZOTZTGCYEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO4/c1-13-9(12)8-7(11)6-5(14-8)3-2-4-10-6/h2-4,11H,1H3", "smiles": "COC(=O)c1c(O)c2c(o1)cccn2"}, {"compound_id": 3441690, "pref_name": "DEMETHYLCRYPTOJAPONOL", "inchikey": "GDLRDIDXYBIPFY-YWZLYKJASA-N", "inchi": "InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1", "smiles": "CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C)c2c(O)c1O"}, {"compound_id": 3446430, "pref_name": "5-CHLORO-7-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-2-AMINE", "inchikey": "ODQLVHZMEZNAIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN4/c14-10-8-12(18-6-2-1-3-7-18)17-13-9(10)4-5-11(15)16-13/h4-5,8H,1-3,6-7H2,(H2,15,16,17)", "smiles": "Nc1ccc2c(Cl)cc(nc2n1)N3CCCCC3"}, {"compound_id": 3436257, "pref_name": "4-(3-DIETHYLAMINO-PHENOXYMETHYL)-6-BROMO-COUMARIN", "inchikey": "VSOYQAVMWYAXJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20BrNO3/c1-3-22(4-2)16-6-5-7-17(12-16)24-13-14-10-20(23)25-19-9-8-15(21)11-18(14)19/h5-12H,3-4,13H2,1-2H3", "smiles": "CCN(CC)c1cccc(OCC2=CC(=O)Oc3ccc(Br)cc23)c1"}, {"compound_id": 3449883, "pref_name": "4-METHYL-N-OCTADECYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "FQTRIPTVTTXQEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H41Cl3N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-22-29-20(2)28-21(30-22)23(24,25)26/h3-19H2,1-2H3,(H,27,28,29,30)", "smiles": "CCCCCCCCCCCCCCCCCCNc1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 2125604, "pref_name": "VISMODEGIB", "inchikey": "BPQMGSKTAYIVFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)", "smiles": "CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1"}, {"compound_id": 3457190, "pref_name": "(E/Z)-3-(1-PHENYL-1-HEXENYL)PYRIDINE", "inchikey": "HUPSIGJRUDUPAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N/c1-2-3-5-12-17(15-9-6-4-7-10-15)16-11-8-13-18-14-16/h4,6-14H,2-3,5H2,1H3", "smiles": "CCCC\\C=C(/c1ccccc1)\\c2cccnc2"}, {"compound_id": 3436849, "pref_name": "2-[(Z)-1-(2-HYDROXYPHENYL)ETHYLIDENE]-N,N-DIPROP-2-ENYLHYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "UHGQWMRWHMLMRH-VBKFSLOCSA-N", "inchi": "InChI=1S/C15H19N3OS/c1-4-10-18(11-5-2)15(20)17-16-12(3)13-8-6-7-9-14(13)19/h4-9,19H,1-2,10-11H2,3H3,(H,17,20)/b16-12-", "smiles": "C\\C(=N\\NC(=S)N(CC=C)CC=C)\\c1ccccc1O"}, {"compound_id": 2321487, "pref_name": "PROMAZINE", "inchikey": "ZGUGWUXLJSTTMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2Sc2ccccc21"}, {"compound_id": 3252354, "pref_name": "PENTADECANE, 2-METHYL- (8CI9CI)", "inchikey": "BANXPJUEBPWEOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h16H,4-15H2,1-3H3", "smiles": "CCCCCCCCCCCCCC(C)C"}, {"compound_id": 3460798, "pref_name": "4-[(2-FLUORO-BENZYLIDINE)-AMINO]-2-[4-(5-MERCAPTO-[1,3,4]OXADIAZOL-2-YL)PHENYL]-5-METHYL-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE", "inchikey": "WUPCKPSDLYELSW-KEBDBYFISA-N", "inchi": "InChI=1S/C18H13FN6O2S/c1-11-23-25(14-8-6-12(7-9-14)16-21-22-17(28)27-16)18(26)24(11)20-10-13-4-2-3-5-15(13)19/h2-10H,1H3,(H,22,28)/b20-10+", "smiles": "CC1=NN(C(=O)N1\\N=C\\c2ccccc2F)c3ccc(cc3)c4oc(S)nn4"}, {"compound_id": 3194861, "pref_name": "TRANS-4-[5-(4-ETHYLCYCLOHEXYL)-2-PYRIMIDYL]BENZONITRILE", "inchikey": "YAZXDRDFNUEKBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3/c1-2-14-3-7-16(8-4-14)18-12-21-19(22-13-18)17-9-5-15(11-20)6-10-17/h5-6,9-10,12-14,16H,2-4,7-8H2,1H3", "smiles": "CCC1CCC(CC1)c2cnc(nc2)c3ccc(cc3)C#N"}, {"compound_id": 3436889, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3-METHYL-4-(4''-FLUOROPHENYLHYDRAZONO)-2-PYRAZOLIN-5-ONE", "inchikey": "XSFSQWUPMKCFPZ-PXLXIMEGSA-N", "inchi": "InChI=1S/C17H11ClFN5OS/c1-9-15(22-21-12-5-3-11(19)4-6-12)16(25)24(23-9)17-20-13-7-2-10(18)8-14(13)26-17/h2-8,21H,1H3/b22-15+", "smiles": "CC1=NN(C(=O)/C/1=N/Nc2ccc(F)cc2)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3451504, "pref_name": "NAPHTHALEN-2-YL 2-(1-BENZOFURAN-2-YL)QUINOLINE-4-CARBOXYLATE", "inchikey": "RWITXSXWYTWTEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H17NO3/c30-28(31-21-14-13-18-7-1-2-8-19(18)15-21)23-17-25(29-24-11-5-4-10-22(23)24)27-16-20-9-3-6-12-26(20)32-27/h1-17H", "smiles": "O=C(Oc1ccc2ccccc2c1)c3cc(nc4ccccc34)c5oc6ccccc6c5"}, {"compound_id": 3231077, "pref_name": "2-HYDROXYPROPYL CARBAZATE", "inchikey": "WBFZHJXKTITYLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10N2O3/c1-3(7)2-9-4(8)6-5/h3,7H,2,5H2,1H3,(H,6,8)", "smiles": "O=C(OCC(O)C)NN"}, {"compound_id": 2123602, "pref_name": "DAUNORUBICIN CITRATE", "inchikey": "VNTHYLVDGVBPOU-QQYBVWGSSA-N", "inchi": "InChI=1S/C27H29NO10.C6H8O7/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t10-,14-,16-,17-,22+,27-;/m0./s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3247293, "pref_name": "4-METHOXYPYRIDINE", "inchikey": "XQABVLBGNWBWIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3", "smiles": "COc1ccncc1"}, {"compound_id": 3210902, "pref_name": "CHLOROTRIETHYLGERMANE", "inchikey": "CZKMPDNXOGQMFW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15ClGe/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3", "smiles": "CC[Ge](Cl)(CC)CC"}, {"compound_id": 3456416, "pref_name": "2-UNDECYLENIC ACID", "inchikey": "IGBBVTAVILYDIO-KTKRTIGZSA-N", "inchi": "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9-", "smiles": "CCCCCCCC\\C=C/C(=O)O"}, {"compound_id": 3261771, "pref_name": "1-(ETHYLTHIO)PROPAN-2-OL", "inchikey": "GPZJYTNYOFOTAI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12OS/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3", "smiles": "OC(C)CSCC"}, {"compound_id": 3255423, "pref_name": "BENZYL ISOCYANATE", "inchikey": "YDNLNVZZTACNJX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2", "smiles": "O=C=NCC=1C=CC=CC1"}, {"compound_id": 2123876, "pref_name": "ESLICARBAZEPINE ACETATE", "inchikey": "QIALRBLEEWJACW-INIZCTEOSA-N", "inchi": "InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1", "smiles": "CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21"}, {"compound_id": 3260818, "pref_name": "PERFLUOROAZELAIC ACID", "inchikey": "WRYSWXOLGMKBKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H2F14O4/c10-3(11,1(24)25)5(14,15)7(18,19)9(22,23)8(20,21)6(16,17)4(12,13)2(26)27/h(H,24,25)(H,26,27)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)=O"}, {"compound_id": 2126608, "pref_name": "EPERISONE", "inchikey": "SQUNAWUMZGQQJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3", "smiles": "CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1"}, {"compound_id": 3443239, "pref_name": "1-CYCLOPROPYL-7-(3,5-DIMETHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "NCKOHVXJFRVSMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3/c1-11-8-21(9-12(2)20-11)14-5-6-15-17(7-14)22(13-3-4-13)10-16(18(15)23)19(24)25/h5-7,10-13,20H,3-4,8-9H2,1-2H3,(H,24,25)", "smiles": "CC1CN(CC(C)N1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O"}, {"compound_id": 3439703, "pref_name": "N-(3-MERCAPTO-5-(NAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLACETAMIDE", "inchikey": "VACUFUIOFGHWAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4OS/c25-18(13-14-7-2-1-3-8-14)23-24-19(21-22-20(24)26)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2,(H,22,26)(H,23,25)", "smiles": "Sc1nnc(c2cccc3ccccc23)n1NC(=O)Cc4ccccc4"}, {"compound_id": 3433269, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((6-(DIMETHYLAMINO)PYRIDIN-3-YL)METHYLAMINO)-4-METHYLPENT-2-ENOATE", "inchikey": "VJSHBNWVCGBZHM-VLGSPTGOSA-N", "inchi": "InChI=1S/C19H28N4O3/c1-6-25-9-10-26-19(24)16(11-20)18(14(2)3)22-13-15-7-8-17(21-12-15)23(4)5/h7-8,12,14,22H,6,9-10,13H2,1-5H3/b18-16-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(nc1)N(C)C)\\C(C)C)\\C#N"}, {"compound_id": 3241735, "pref_name": "AZIDOMORPHINE", "inchikey": "KZOKOEQTKWBKOK-XHQKLZHNSA-N", "inchi": "InChI=1S/C17H20N4O2/c1-21-7-6-17-10-3-4-11(19-20-18)16(17)23-15-13(22)5-2-9(14(15)17)8-12(10)21/h2,5,10-12,16,22H,3-4,6-8H2,1H3/t10-,11+,12+,16-,17-/m0/s1", "smiles": "CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@H]4N=[N+]=[N-])ccc5O"}, {"compound_id": 3219373, "pref_name": "TRIETHYLSTIBINE", "inchikey": "KKOFCVMVBJXDFP-UHFFFAOYSA-N", "inchi": "InChI=1/3C2H5.Sb/c3*1-2;/h3*1H2,2H3;/rC6H15Sb/c1-4-7(5-2)6-3/h4-6H2,1-3H3", "smiles": "CC[Sb](CC)CC"}, {"compound_id": 2125670, "pref_name": "ABT-639", "inchikey": "AGPIHNZOZNKRGT-CYBMUJFWSA-N", "inchi": "InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1", "smiles": "O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1"}, {"compound_id": 3195260, "pref_name": "METHYL 3,4-DIHYDRO-2-METHYL-4-OXO-2H-1,2-BENZOTHIAZINE-3-CARBOXYLATE 1,1-DIOXIDE", "inchikey": "GIQCXAYKJYPPFK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NO5S/c1-12-9(11(14)17-2)10(13)7-5-3-4-6-8(7)18(12,15)16/h3-6,9H,1-2H3", "smiles": "O=C(OC)C1C(=O)C=2C=CC=CC2S(=O)(=O)N1C"}, {"compound_id": 3433036, "pref_name": "(E)-3,7-DIMETHYLOCTA-2,6-DIENYL 1-TERT-BUTYL-3-PHENYL-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "HRQYCIIBJOQVMJ-XDJHFCHBSA-N", "inchi": "InChI=1S/C24H32N2O2/c1-18(2)11-10-12-19(3)15-16-28-23(27)22-17-21(20-13-8-7-9-14-20)25-26(22)24(4,5)6/h7-9,11,13-15,17H,10,12,16H2,1-6H3/b19-15+", "smiles": "CC(=CCC\\C(=C\\COC(=O)c1cc(nn1C(C)(C)C)c2ccccc2)\\C)C"}, {"compound_id": 3452662, "pref_name": "(3'-NITRO-BIPHENYL-4-YL)-[5-(3-NITRO-PHENYL)-BENZOFURAN-2-YL]METHANONE", "inchikey": "VXTIPXMCAKYMJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H16N2O6/c30-27(18-9-7-17(8-10-18)19-3-1-5-23(14-19)28(31)32)26-16-22-13-21(11-12-25(22)35-26)20-4-2-6-24(15-20)29(33)34/h1-16H", "smiles": "[O-][N+](=O)c1cccc(c1)c2ccc(cc2)C(=O)c3oc4ccc(cc4c3)c5cccc(c5)[N+](=O)[O-]"}, {"compound_id": 3204765, "pref_name": "1-PENTYN-3-OL", "inchikey": "LBSKEFWQPNVWTP-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3", "smiles": "C#CC(O)CC"}, {"compound_id": 3210432, "pref_name": "TRITETRADECYLAMINE", "inchikey": "WFVLGDMOCAFNNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H87N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43(41-38-35-32-29-26-23-20-17-14-11-8-5-2)42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3", "smiles": "CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC"}, {"compound_id": 3210470, "pref_name": "PD-0333941", "inchikey": "OMSPUVWUIHNYCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O4/c1-16-19(24-23(29-16)17-6-3-2-4-7-17)12-15-28-21-9-5-8-20-18(21)10-13-25(20)14-11-22(26)27/h2-10,13H,11-12,14-15H2,1H3,(H,26,27)", "smiles": "CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=CC4=C3C=CN4CCC(=O)O"}, {"compound_id": 3456972, "pref_name": "1-(4-BROMO-2-FLUOROPHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "RCUIPCKELXSPGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7BrF3N3O/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2ccc(Br)cc2F"}, {"compound_id": 3122921, "pref_name": "LACTISOLE SODIUM", "inchikey": "SKORRGYRKQDXRS-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H12O4.Na/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1", "smiles": "COc1ccc(OC(C)C(=O)[O-])cc1.[Na+]"}, {"compound_id": 3237865, "pref_name": "GENTAMICIN C2", "inchikey": "XUFIWSHGXVLULG-IBLUXPFWSA-N", "inchi": "InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/t8?,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1", "smiles": "CC([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)N"}, {"compound_id": 3456378, "pref_name": "AZADIRACHTIN-D", "inchikey": "SNNRXIOWEMKFFZ-XMFFTGOISA-N", "inchi": "InChI=1S/C34H44O14/c1-8-15(2)24(37)46-19-12-18(45-16(3)35)28(4)13-43-21-22(28)31(19)14-44-33(40,26(38)41-7)25(31)29(5,23(21)36)34-20-11-17(30(34,6)48-34)32(39)9-10-42-27(32)47-20/h8-10,17-23,25,27,36,39-40H,11-14H2,1-7H3/b15-8+/t17-,18-,19+,20+,21+,22+,23-,25+,27+,28-,29-,30+,31+,32+,33+,34+/m1/s1", "smiles": "COC(=O)[C@@]1(O)OC[C@@]23[C@H](C[C@@H](OC(=O)C)[C@@]4(C)CO[C@H]([C@@H](O)[C@](C)([C@H]12)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OC=C[C@]78O)[C@H]34)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3442704, "pref_name": "4-(5'-CHLORO-2'-PHENYL-1H-INDOL-3'-YL)-6-HYDRAZINO-1HPYRAZOLO[3,4-D]PYRIMIDIN-3-AMINE", "inchikey": "RLHHDJAEZVTCCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN8/c20-10-6-7-12-11(8-10)13(15(23-12)9-4-2-1-3-5-9)16-14-17(21)27-28-18(14)25-19(24-16)26-22/h1-8,23H,22H2,(H4,21,24,25,26,27,28)", "smiles": "NNc1nc(c2c([nH]c3ccc(Cl)cc23)c4ccccc4)c5c(N)n[nH]c5n1"}, {"compound_id": 3242200, "pref_name": "ETHYL 2-CHLOROACETOACETATE", "inchikey": "RDULEYWUGKOCMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9ClO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3", "smiles": "CCOC(=O)C(Cl)C(C)=O"}, {"compound_id": 3441618, "pref_name": "(E)-13-(TETRADECYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "JMIDESNQQKXSBH-KDJFERLWSA-N", "inchi": "InChI=1S/C28H54N2O2/c1-2-3-4-5-6-7-8-9-12-15-18-21-26-32-30-27-22-19-16-13-10-11-14-17-20-23-28(31)29-25-24-27/h2-26H2,1H3,(H,29,31)/b30-27+", "smiles": "CCCCCCCCCCCCCCO\\N=C\\1/CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 3249184, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, 4-SULFO-, 1-DODECYL ESTER, DISODIUM SALT", "inchikey": "BAHDSEDXXPEHOT-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H30O7S/c1-2-3-4-5-6-7-8-9-10-11-14-27-20(23)17-13-12-16(28(24,25)26)15-18(17)19(21)22/h12-13,15H,2-11,14H2,1H3,(H,21,22)(H,24,25,26)", "smiles": "[Na+].[Na+].CCCCCCCCCCCCOC(=O)c1ccc(cc1C(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3431127, "pref_name": "{2,4-DIOXO-5-[(6-METHYL-4-OXO-4H-CHROMEN-3-YL)METHYLENE]-1,3-THIAZOLIDINE-3YL}ACETIC ACID ", "inchikey": "JOWOPGRZRNMFRS-LFYBBSHMSA-N", "inchi": "InChI=1S/C16H11NO6S/c1-8-2-3-11-10(4-8)14(20)9(7-23-11)5-12-15(21)17(6-13(18)19)16(22)24-12/h2-5,7H,6H2,1H3,(H,18,19)/b12-5+", "smiles": "Cc1ccc2OC=C(\\C=C/3\\SC(=O)N(CC(=O)O)C3=O)C(=O)c2c1"}, {"compound_id": 3211350, "pref_name": "N,N'-BIS(1-METHYL-2-OXO-2-PHENYLETHYL)TEREPHTHALDIAMIDE", "inchikey": "UGVVFOIUYBMKRX-UHFFFAOYSA-N", "inchi": "InChI=1/C26H24N2O4/c1-17(23(29)19-9-5-3-6-10-19)27-25(31)21-13-15-22(16-14-21)26(32)28-18(2)24(30)20-11-7-4-8-12-20/h3-18H,1-2H3,(H,27,31)(H,28,32)", "smiles": "O=C(NC(C(=O)C=1C=CC=CC1)C)C2=CC=C(C=C2)C(=O)NC(C(=O)C=3C=CC=CC3)C"}, {"compound_id": 2320140, "pref_name": "RISEDRONIC ACID", "inchikey": "IIDJRNMFWXDHID-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)", "smiles": "O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O"}, {"compound_id": 3254209, "pref_name": "2,3-DIHYDROBENZOFURAN-5-CARBOXALDEHYDE", "inchikey": "WEBVDBDZSOJGPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5-6H,3-4H2", "smiles": "O=Cc1cc2c(OCC2)cc1"}, {"compound_id": 3252640, "pref_name": "3-(DIFLUOROMETHYL)-1-METHYL-1H-PYRAZOLE-4-CARBONYL CHLORIDE", "inchikey": "MZGPCLIDFPCPTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClF2N2O/c1-11-2-3(5(7)12)4(10-11)6(8)9/h2,6H,1H3", "smiles": "Cn1cc(C(Cl)=O)c(n1)C(F)F"}, {"compound_id": 3225633, "pref_name": "1-PROPANESULFONIC ACID, 3-[ETHYL[(HEPTADECAFLUOROOCTYL)SULFONYL]AMINO]-, SODIUM SALT", "inchikey": "CHJKFUOIKDXYEH-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H12F17NO5S2/c1-2-31(4-3-5-37(32,33)34)38(35,36)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2-5H2,1H3,(H,32,33,34)", "smiles": "[Na+].CCN(CCCS([O-])(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3452426, "pref_name": "4-(4-OXO-3-(4-(5-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL-4-METHYLBENZENESULFONATE", "inchikey": "KXPVLPUHNZVVDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H28N4O4S/c1-24-11-21-30(22-12-24)45(42,43)44-29-19-15-27(16-20-29)35-37-32-10-6-5-9-31(32)36(41)40(35)28-17-13-26(14-18-28)34-23-33(38-39-34)25-7-3-2-4-8-25/h2-22,33,38H,23H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)C3=Nc4ccccc4C(=O)N3c5ccc(cc5)C6=NNC(C6)c7ccccc7"}, {"compound_id": 3235211, "pref_name": "(2-METHYL-1-PHENYL-1-BUTENYL)TOLUENE", "inchikey": "BDLPZUMLJFQATO-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20/c1-4-14(2)18(16-11-6-5-7-12-16)17-13-9-8-10-15(17)3/h5-13H,4H2,1-3H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2C)=C(C)CC"}, {"compound_id": 3228085, "pref_name": "TERT-BUTYL [(4R,6R)-6-{2-[2-(4-FLUOROPHENYL)-3-PHENYL-4-(PHENYLCARBAMOYL)-5-(PROPAN-2-YL)-1H-PYRROL-1-YL]ETHYL}-2,2-DIMETHYL-1,3-DIOXAN-4-YL]ACETATE", "inchikey": "NPPZOMYSGNZDKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)", "smiles": "CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1)-c1ccccc1"}, {"compound_id": 3215604, "pref_name": "(+)-STYLOPINE", "inchikey": "UXYJCYXWJGAKQY-OAHLLOKOSA-N", "inchi": "InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m1/s1", "smiles": "C1CN2CC3=C(C[C@@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6"}, {"compound_id": 3236805, "pref_name": "BENZENESULFONIC ACID, 3,6-DICHLORO-4-METHYL-2-NITRO-", "inchikey": "UDOKNLFADJCCNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO5S/c1-3-2-4(8)7(16(13,14)15)6(5(3)9)10(11)12/h2H,1H3,(H,13,14,15)", "smiles": "Cc1cc(Cl)c(c(c1Cl)[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3255449, "pref_name": "ZINC8660420", "inchikey": "JUVIOZPCNVVQFO-MAODMQOUSA-N", "inchi": "InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21-/m1/s1", "smiles": "C=C(C)[C@H]1Cc2c(ccc3C(=O)[C@@H]4c5cc(c(cc5OC[C@H]4Oc23)OC)OC)O1"}, {"compound_id": 3219309, "pref_name": "ASEBOTOXIN IV", "inchikey": "UDJBPAUQWLWDFT-HGAVMHFCSA-N", "inchi": "InChI=1S/C23H38O8/c1-6-15(25)31-18-17(27)22-10-20(4,28)11(16(22)26)7-8-12(22)21(5,29)13-9-14(24)19(2,3)23(13,18)30/h11-14,16-18,24,26-30H,6-10H2,1-5H3/t11-,12+,13+,14+,16-,17-,18-,20-,21-,22-,23+/m1/s1", "smiles": "CCC(=O)O[C@@H]1[C@H]([C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O)O"}, {"compound_id": 3245754, "pref_name": "4-FLUORO-3-PHENOXYBENZALDEHYDE", "inchikey": "JDICMOLUAHZVDS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9FO2/c14-12-7-6-10(9-15)8-13(12)16-11-4-2-1-3-5-11/h1-9H", "smiles": "O=CC1=CC=C(F)C(OC=2C=CC=CC2)=C1"}, {"compound_id": 3242125, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, MONOHEXYL ESTER, BRANCHED AND LINEAR", "inchikey": "MGQYUGZAVNWRRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O4/c1-3-7-11(4-2)10-19-15(18)13-9-6-5-8-12(13)14(16)17/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,16,17)", "smiles": "CCCC(CC)COC(=O)c1ccccc1C(O)=O"}, {"compound_id": 3196780, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 9 EO", "inchikey": "PQCUXDOGFBFGMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H72O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-40-17-19-42-21-23-44-25-27-46-29-31-48-32-30-47-28-26-45-24-22-43-20-18-41-16-14-36(39)49-34-35(38)33-37/h35,37-38H,2-34H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3450905, "pref_name": "4-(4'-CHLOROPHENYL)-6-PHENYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "ITNSDJNIGHXYRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2S/c17-13-8-6-12(7-9-13)15-10-14(18-16(20)19-15)11-4-2-1-3-5-11/h1-10,15H,(H2,18,19,20)", "smiles": "Clc1ccc(cc1)C2NC(=S)NC(=C2)c3ccccc3"}, {"compound_id": 3198097, "pref_name": "3,5-DIAMINOPYRIDIN-4-OL", "inchikey": "WFLQGXOIDGIFBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3O/c6-3-1-8-2-4(7)5(3)9/h1-2H,6-7H2,(H,8,9)", "smiles": "Nc1cncc(N)c1O"}, {"compound_id": 3458770, "pref_name": "3-(4-ETHOXYPHENYL)-3-OXOPROPANAL O-METHYL OXIME", "inchikey": "KGCUSWBNJOJFHW-UKTHLTGXSA-N", "inchi": "InChI=1S/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)12(14)8-9-13-15-2/h4-7,9H,3,8H2,1-2H3/b13-9+", "smiles": "CCOc1ccc(cc1)C(=O)C\\C=N\\OC"}, {"compound_id": 3442094, "pref_name": "CYTOCHALASIN Z3", "inchikey": "CKKNSYUDGHWTMW-FGZYXACLSA-N", "inchi": "InChI=1S/C29H37NO5/c1-18-9-7-13-23-27(33)20(3)19(2)26-24(17-21-10-5-4-6-11-21)30-28(34)29(23,26)35-25(32)14-8-12-22(31)16-15-18/h4-8,10-11,13-14,18-19,22-24,26-27,31,33H,3,9,12,15-17H2,1-2H3,(H,30,34)/b13-7+,14-8+/t18-,19+,22?,23-,24-,26-,27+,29+/m0/s1", "smiles": "C[C@@H]1CCC(O)C\\C=C\\C(=O)O[C@]23[C@@H](\\C=C\\C1)[C@H](O)C(=C)[C@@H](C)[C@H]2[C@H](Cc4ccccc4)NC3=O"}, {"compound_id": 3219636, "pref_name": "4-BUTYL-2,5-DIHYDRO-5-OXO-1,2-DIPHENYL-1H-PYRAZOL-3-YL 2-(ACETYLOXY)BENZOATE", "inchikey": "BLQFPOWOBDISTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N2O5/c1-3-4-17-24-26(32)29(21-13-7-5-8-14-21)30(22-15-9-6-10-16-22)27(24)35-28(33)23-18-11-12-19-25(23)34-20(2)31/h5-16,18-19H,3-4,17H2,1-2H3", "smiles": "CCCCc1c(OC(=O)c2c(OC(=O)C)cccc2)n(n(c1=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3456837, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-PROPOXYBENZOIC ACID", "inchikey": "IFUDLWVXWQMBMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O6/c1-4-8-23-10-6-5-7-11(14(10)15(19)20)24-16-17-12(21-2)9-13(18-16)22-3/h5-7,9H,4,8H2,1-3H3,(H,19,20)", "smiles": "CCCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O"}, {"compound_id": 3208894, "pref_name": "MENTHONE", "inchikey": "NFLGAXVYCFJBMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3", "smiles": "CC(C)C1CCC(C)CC1=O"}, {"compound_id": 2127675, "pref_name": "PADSEVONIL", "inchikey": "DCXFIOLWWRXEQH-SSDOTTSWSA-N", "inchi": "InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1", "smiles": "COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1"}, {"compound_id": 3238710, "pref_name": "2-(ISOOCTYLPHENOXY)ETHANOL", "inchikey": "SMCOUSXSTLPDQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-14(2)8-4-3-5-9-15-10-6-7-11-16(15)18-13-12-17/h6-7,10-11,14,17H,3-5,8-9,12-13H2,1-2H3", "smiles": "CC(C)CCCCCc1ccccc1OCCO"}, {"compound_id": 3206863, "pref_name": "BENZENE, 1,4-BIS[2-(ETHENYLOXY)ETHOXY]-", "inchikey": "USUVZXVXRBAIEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O4/c1-3-15-9-11-17-13-5-7-14(8-6-13)18-12-10-16-4-2/h3-8H,1-2,9-12H2", "smiles": "C=COCCOc1ccc(OCCOC=C)cc1"}, {"compound_id": 3193559, "pref_name": "P-[(4-AMINO-2,5-XYLYL)AZO]BENZENESULPHONIC ACID", "inchikey": "NYYPWMILHLXKDH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15N3O3S/c1-9-7-11(15)8-10(2)14(9)17-16-12-3-5-13(6-4-12)21(18,19)20/h3-8H,15H2,1-2H3,(H,18,19,20)", "smiles": "O=S(=O)(O)C1=CC=C(N=NC=2C(=CC(N)=CC2C)C)C=C1"}, {"compound_id": 3240853, "pref_name": "TRANS-4'-(4-PENTYLCYCLOHEXYL)[1,1'-BIPHENYL]-4-CARBONITRILE", "inchikey": "QKEBUASRTJNJJS-UHFFFAOYSA-N", "inchi": "InChI=1/C24H29N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22/h8-9,12-17,19,21H,2-7,10-11H2,1H3", "smiles": "N#CC=1C=CC(=CC1)C2=CC=C(C=C2)C3CCC(CCCCC)CC3"}, {"compound_id": 3235527, "pref_name": "SODIUM PERCHLORATE", "inchikey": "BAZAXWOYCMUHIX-UHFFFAOYSA-M", "inchi": "InChI=1/ClHO4.Na/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1", "smiles": "[Na+].[O-]Cl(=O)(=O)=O"}, {"compound_id": 3231426, "pref_name": "TRANS-N1,N1,N4,N4-TETRAKIS(2-HYDROXYETHYL)1,4-CYCLOHEXANEDICARBOXAMIDE", "inchikey": "RRAOOBQCQCDRKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30N2O6/c19-9-5-17(6-10-20)15(23)13-1-2-14(4-3-13)16(24)18(7-11-21)8-12-22/h13-14,19-22H,1-12H2", "smiles": "OCCN(CCO)C(=O)C1CCC(CC1)C(=O)N(CCO)CCO"}, {"compound_id": 3216289, "pref_name": "PENTANEDIOIC ACID, DIETHYL ESTER", "inchikey": "OUWSNHWQZPEFEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3", "smiles": "CCOC(=O)CCCC(=O)OCC"}, {"compound_id": 3204270, "pref_name": "2-HYDROXY-2-METHYLPROPANEDIOIC ACID", "inchikey": "LNRVTEQEGXVMEF-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6O5/c1-4(9,2(5)6)3(7)8/h9H,1H3,(H,5,6)(H,7,8)", "smiles": "O=C(O)C(O)(C(=O)O)C"}, {"compound_id": 3258578, "pref_name": "C16 ALKYLAMINO[ETHYL] SULFOSUCCINATE", "inchikey": "PWSXNSQHQWGRGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H41NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19(4-2)20(22(23)25)29(26,27)28/h19-20H,3-18H2,1-2H3,(H,26,27,28)", "smiles": "O=C1N(CCCCCCCCCCCCCCCC)C(C(C1CC)S(=O)(O)=O)=O"}, {"compound_id": 3239191, "pref_name": "N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE", "inchikey": "MRNZSTMRDWRNNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2", "smiles": "NCCCCCCNCCCCCCN"}, {"compound_id": 3438360, "pref_name": "(E)2-AMINO-4-(4-CHLOROPHENYL)-9-(4-BROMOSTYRYL)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "BXJPDPVRBAFCNV-KGVSQERTSA-N", "inchi": "InChI=1S/C27H17BrClN3O/c28-19-8-1-16(2-9-19)3-12-21-13-6-18-7-14-22-24(17-4-10-20(29)11-5-17)23(15-30)27(31)33-26(22)25(18)32-21/h1-14,24H,31H2/b12-3+", "smiles": "NC1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4ccc(\\C=C\\c5ccc(Br)cc5)nc4c3O1"}, {"compound_id": 3237135, "pref_name": "1-METHYLBUTYL BUTYRATE", "inchikey": "DJOCFLQKCMWABC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3", "smiles": "CCCC(C)OC(=O)CCC"}, {"compound_id": 3255273, "pref_name": "6-O-ISOBUTYRYL-BUTYRYLHELENALIN", "inchikey": "XNUKPHBHHJFWOV-NMBQJPEOSA-N", "inchi": "InChI=1S/C17H24O5/c1-9(2)16(18)20-15-14-11(4)21-22-13(14)8-10(3)12-6-7-19-17(12,15)5/h6-7,9-10,12-15H,4,8H2,1-3,5H3/t10-,12+,13-,14-,15+,17-/m0/s1", "smiles": "CC(C)C(=O)O[C@@H]1[C@@H]2[C@H](C[C@H](C)[C@H]3C=CO[C@]13C)OOC2=C"}, {"compound_id": 3234731, "pref_name": "4-CHLORO-3-NITROBENZOYL CHLORIDE", "inchikey": "IWLGXPWQZDOMSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NO3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H", "smiles": "[O-][N+](=O)c1c(Cl)ccc(c1)C(=O)Cl"}, {"compound_id": 3261499, "pref_name": "1-[4-((PERFLUOROOCTYL)ETHYL)PHENYLMETHOXYCARBONYLOXY]PYRROLIDINE-2,5-DIONE", "inchikey": "DLEHONFUGNNFOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14F17NO5/c23-15(24,8-7-10-1-3-11(4-2-10)9-44-14(43)45-40-12(41)5-6-13(40)42)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h1-4H,5-9H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(COC(=O)ON2C(=O)CCC2=O)C=C1"}, {"compound_id": 3195310, "pref_name": "4,5-DIHYDRO-3-HYDROXY-4-METHYL-1-(P-TOLYL)PYRAZOLE-4-METHANOL", "inchikey": "UWOZQBARAREECT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O2/c1-9-3-5-10(6-4-9)14-7-12(2,8-15)11(16)13-14/h3-6,15H,7-8H2,1-2H3,(H,13,16)", "smiles": "OC1=NN(C2=CC=C(C=C2)C)CC1(C)CO"}, {"compound_id": 3197855, "pref_name": "PENTACENE", "inchikey": "SLIUAWYAILUBJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H", "smiles": "c1cc2cc3cc4cc5ccccc5cc4cc3cc2cc1"}, {"compound_id": 3448655, "pref_name": "1-METHOXY(PHENYL)THIOPHOSPHORYL-4-(2,3,4-TRI-O-ACETYL-BETA-D-XYLOPYRANOSYL)THIOSEMICARBAZIDE", "inchikey": "CZDNPYXGBMGXKQ-LSXCGXKBSA-N", "inchi": "InChI=1S/C19H26N3O8PS2/c1-11(23)28-15-10-27-18(17(30-13(3)25)16(15)29-12(2)24)20-19(32)21-22-31(33,26-4)14-8-6-5-7-9-14/h5-9,15-18H,10H2,1-4H3,(H,22,33)(H2,20,21,32)/t15-,16+,17-,18-,31?/m1/s1", "smiles": "COP(=S)(NNC(=S)N[C@@H]1OC[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)c2ccccc2"}, {"compound_id": 3219329, "pref_name": "TETRASODIUM 3,3'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[5-(ACETYLAMINO)-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE]", "inchikey": "OCTJJSJKXMJFIF-UHFFFAOYSA-J", "inchi": "InChI=1/C38H32N6O18S4.4Na/c1-17(45)39-27-15-23(63(49,50)51)9-21-13-31(65(55,56)57)35(37(47)33(21)27)43-41-25-7-5-19(11-29(25)61-3)20-6-8-26(30(12-20)62-4)42-44-36-32(66(58,59)60)14-22-10-24(64(52,53)54)16-28(40-18(2)46)34(22)38(36)48;;;;/h5-16,47-48H,1-4H3,(H,39,45)(H,40,46)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC(=CC3OC)C4=CC=C(N=NC=5C(O)=C6C(C=C(C=C6NC(=O)C)S(=O)(=O)[O-])=CC5S(=O)(=O)[O-])C(OC)=C4)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C"}, {"compound_id": 3217132, "pref_name": "6-NITRO-5H-DIBENZO(A,C)CYCLOHEPTENE-5,7(6H)-DIONE", "inchikey": "NKKHMOVEDDICJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9NO4/c17-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)15(18)13(14)16(19)20/h1-8,13H", "smiles": "[O-][N+](=O)C1C(=O)C2=CC=CC=C2C2=CC=CC=C2C1=O"}, {"compound_id": 3216652, "pref_name": "(2,3-EPOXYPROPYL)[2-(METHACRYLOYLOXY)ETHYL]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "YVPHBTUFPWLPEY-UHFFFAOYSA-M", "inchi": "InChI=1/C11H20NO3.ClH/c1-9(2)11(13)14-6-5-12(3,4)7-10-8-15-10;/h10H,1,5-8H2,2-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](C)(C)CC1OC1)C(=C)C"}, {"compound_id": 3209814, "pref_name": "GLYCEROL", "inchikey": "PEDCQBHIVMGVHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2", "smiles": "OCC(O)CO"}, {"compound_id": 2123206, "pref_name": "BIPERIDEN LACTATE", "inchikey": "GLPUBCPQWZZFNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29NO.C3H6O3/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;1-2(4)3(5)6/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;2,4H,1H3,(H,5,6)", "smiles": "CC(O)C(=O)O.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2"}, {"compound_id": 3208184, "pref_name": "1-AMINO-2-[4-[[4-(DIBUTYLAMINO)-6-FLUORO-1,3,5-TRIAZIN-2-YL]OXY]PHENOXY]-4-HYDROXYANTHRAQUINONE", "inchikey": "BKRYGJMSCCNFDE-UHFFFAOYSA-N", "inchi": "InChI=1/C31H30FN5O5/c1-3-5-15-37(16-6-4-2)30-34-29(32)35-31(36-30)42-19-13-11-18(12-14-19)41-23-17-22(38)24-25(26(23)33)28(40)21-10-8-7-9-20(21)27(24)39/h7-14,17,38H,3-6,15-16,33H2,1-2H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(N)C(OC4=CC=C(OC5=NC(F)=NC(=N5)N(CCCC)CCCC)C=C4)=CC(O)=C13"}, {"compound_id": 3235482, "pref_name": "N-ALLYLGLYCINE", "inchikey": "YVWGGGZYGSZDKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO2/c1-2-3-6-4-5(7)8/h2,6H,1,3-4H2,(H,7,8)", "smiles": "OC(=O)CNCC=C"}, {"compound_id": 3231654, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-METHYL-", "inchikey": "QIBWMVSMTSYUSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N/c1-11-2-6-13(7-3-11)14-8-4-12(10-15)5-9-14/h2-9H,1H3", "smiles": "Cc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3201557, "pref_name": "[D-ASP\u00b3]MC\u2010M(O2)R", "inchikey": "OKBMXOMXWWVSNC-QTDAUVDESA-N", "inchi": "InChI=1S/C47H70N10O14S/c1-26(23-27(2)37(71-7)24-31-13-10-9-11-14-31)16-17-32-28(3)40(60)55-35(45(65)66)18-19-39(59)57(6)30(5)42(62)51-29(4)41(61)54-34(20-22-72(8,69)70)44(64)56-36(46(67)68)25-38(58)52-33(43(63)53-32)15-12-21-50-47(48)49/h9-11,13-14,16-17,23,27-29,32-37H,5,12,15,18-22,24-25H2,1-4,6-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCS(C)(=O)=O)=O)=O)=O)=O"}, {"compound_id": 3426980, "pref_name": "RAC-ETHYL 2-(4-((6-CHLOROQUINOXALIN-2-YL)(METHYL)AMINO)PHENOXY)PROPANOATE", "inchikey": "SFILHAUWBPKBGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3O3/c1-4-26-20(25)13(2)27-16-8-6-15(7-9-16)24(3)19-12-22-18-11-14(21)5-10-17(18)23-19/h5-13H,4H2,1-3H3", "smiles": "CCOC(=O)C(C)Oc1ccc(cc1)N(C)c2cnc3cc(Cl)ccc3n2"}, {"compound_id": 3251366, "pref_name": "DISODIUM 4,4'-ISOPROPYLIDENEDIPHENOLATE", "inchikey": "WGMBWDBRVAKMOO-UHFFFAOYSA-L", "inchi": "InChI=1/C15H16O2.2Na/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;;/h3-10,16-17H,1-2H3;;/q;2*+1/p-2", "smiles": "[Na+].[Na+].CC(C)(c1ccc([O-])cc1)c2ccc([O-])cc2"}, {"compound_id": 3244978, "pref_name": "1-(CHLOROMETHYLENE)HEXAHYDRO-1H-AZEPINIUM CHLORIDE", "inchikey": "YLTCHMNOGUJLDL-UHFFFAOYSA-M", "inchi": "InChI=1/C7H13ClN.ClH/c8-7-9-5-3-1-2-4-6-9;/h7H,1-6H2;1H/q+1;/p-1", "smiles": "[Cl-].ClC=[N+]1CCCCCC1"}, {"compound_id": 3213467, "pref_name": "1,1,1,3,3,3-HEXAMETHYLDISILAZANE", "inchikey": "FFUAGWLWBBFQJT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H19NSi2/c1-8(2,3)7-9(4,5)6/h7H,1-6H3", "smiles": "N([Si](C)(C)C)[Si](C)(C)C"}, {"compound_id": 3204579, "pref_name": "BENZIMIDAZOLE", "inchikey": "HYZJCKYKOHLVJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)", "smiles": "N1C=NC2=CC=CC=C12"}, {"compound_id": 3439373, "pref_name": "[1-(2-ALLYLOXY-PHENYL)-BUT-3-ENYL]-[4-(4-CHLORO-PHENOXY)-PHENYL]-AMINE", "inchikey": "QMIDCUROTQRKBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24ClNO2/c1-3-7-24(23-8-5-6-9-25(23)28-18-4-2)27-20-12-16-22(17-13-20)29-21-14-10-19(26)11-15-21/h3-6,8-17,24,27H,1-2,7,18H2", "smiles": "Clc1ccc(Oc2ccc(NC(CC=C)c3ccccc3OCC=C)cc2)cc1"}, {"compound_id": 3227946, "pref_name": "2,5-BIS[(1,3-DIOXOBUTYL)PHENYLAMINO]TEREPHTHALIC ACID", "inchikey": "QYFDPGMAQSATNL-UHFFFAOYSA-N", "inchi": "InChI=1/C28H24N2O8/c1-17(31)13-25(33)29(19-9-5-3-6-10-19)23-15-22(28(37)38)24(16-21(23)27(35)36)30(26(34)14-18(2)32)20-11-7-4-8-12-20/h3-12,15-16H,13-14H2,1-2H3,(H,35,36)(H,37,38)", "smiles": "O=C(O)C=1C=C(C(=CC1N(C(=O)CC(=O)C)C=2C=CC=CC2)C(=O)O)N(C(=O)CC(=O)C)C=3C=CC=CC3"}, {"compound_id": 3197407, "pref_name": "2-BUTOXYETHYL 4-AMINOBENZOATE", "inchikey": "RROCMBLJWURHGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO3/c1-2-3-8-16-9-10-17-13(15)11-4-6-12(14)7-5-11/h4-7H,2-3,8-10,14H2,1H3", "smiles": "CCCCOCCOC(=O)c1ccc(N)cc1"}, {"compound_id": 3448593, "pref_name": "2-OXO-6-PHENETHYL-2H-PYRAN-4-YL 3-O-TOLYLACRYLATE", "inchikey": "YMGXDBUWSGYWKN-WYMLVPIESA-N", "inchi": "InChI=1S/C23H20O4/c1-17-7-5-6-10-19(17)12-14-22(24)27-21-15-20(26-23(25)16-21)13-11-18-8-3-2-4-9-18/h2-10,12,14-16H,11,13H2,1H3/b14-12+", "smiles": "Cc1ccccc1\\C=C\\C(=O)OC2=CC(=O)OC(=C2)CCc3ccccc3"}, {"compound_id": 3209759, "pref_name": "1,1-DIETHOXY-7-METHOXY-3,7-DIMETHYLOCTANE", "inchikey": "COYJTQAUBRDBJL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32O3/c1-7-17-14(18-8-2)12-13(3)10-9-11-15(4,5)16-6/h13-14H,7-12H2,1-6H3", "smiles": "O(C)C(C)(C)CCCC(C)CC(OCC)OCC"}, {"compound_id": 3250014, "pref_name": "BIS(3-METHYLBUTYL) SEBACATE", "inchikey": "AZTORLUDPYUCLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O4/c1-17(2)13-15-23-19(21)11-9-7-5-6-8-10-12-20(22)24-16-14-18(3)4/h17-18H,5-16H2,1-4H3", "smiles": "CC(C)CCOC(=O)CCCCCCCCC(=O)OCCC(C)C"}, {"compound_id": 3202413, "pref_name": "2-NAPHTHYL PROPIONATE", "inchikey": "KVMXEPJRCAPKJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c1-2-13(14)15-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3", "smiles": "CCC(=O)Oc1ccc2ccccc2c1"}, {"compound_id": 3258886, "pref_name": "METHYL L-ARGININATE", "inchikey": "ZDLDXNCMJBOYJV-YFKPBYRVSA-N", "inchi": "InChI=1/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)", "smiles": "O=C(OC)C(N)CCCNC(=N)N"}, {"compound_id": 3223392, "pref_name": "3-(2,5-DIHYDRO-3,4-DIMETHYL-2,5-DIOXO-1H-PYRROL-1-YL)-N-[3-(METHYLDIPROPOXYSILYL)PROPYL]PHTHALIMIDE", "inchikey": "ISPRFJNJHCBLAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H32N2O6Si/c1-6-13-31-33(5,32-14-7-2)15-9-12-25-23(29)18-10-8-11-19(20(18)24(25)30)26-21(27)16(3)17(4)22(26)28/h8,10-11H,6-7,9,12-15H2,1-5H3", "smiles": "O=C1C2=CC=CC(=C2C(=O)N1CCC[Si](OCCC)(OCCC)C)N3C(=O)C(=C(C3=O)C)C"}, {"compound_id": 3456528, "pref_name": "ETHYL 5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-3-METHOXY-1-METHYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "CRLUYLXYTYZFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N6O8S/c1-6-29-13(22)10-11(28-5)19-21(2)12(10)30(24,25)20-15(23)18-14-16-8(26-3)7-9(17-14)27-4/h7H,6H2,1-5H3,(H2,16,17,18,20,23)", "smiles": "CCOC(=O)c1c(OC)nn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3432585, "pref_name": "SID46501057 ", "inchikey": "NEYFGBBUOHSQOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O6S/c1-25-9-7-20-18(23)16-15(12-29-14-6-4-5-13(11-14)27-3)22-28-17(16)19(24)21-8-10-26-2/h4-6,11H,7-10,12H2,1-3H3,(H,20,23)(H,21,24)", "smiles": "COCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NCCOC"}, {"compound_id": 3213104, "pref_name": "SIPATRIGINE", "inchikey": "PDOCBJADCWMDGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)", "smiles": "CN1CCN(CC1)c2ncc(c(N)n2)c3cc(Cl)cc(Cl)c3Cl"}, {"compound_id": 3193353, "pref_name": "ERSENTILIDE", "inchikey": "QZWUQVSQIFFFKY-IBGZPJMESA-N", "inchi": "InChI=1S/C21H26N4O5S/c1-31(27,28)24-17-2-6-21(7-3-17)30-15-19(26)14-22-11-13-29-20-8-4-18(5-9-20)25-12-10-23-16-25/h2-10,12,16,19,22,24,26H,11,13-15H2,1H3/t19-/m0/s1", "smiles": "C[S](=O)(=O)Nc1ccc(OC[C@@H](O)CNCCOc2ccc(cc2)n3ccnc3)cc1"}, {"compound_id": 3229656, "pref_name": "1-OCTADECENE", "inchikey": "CCCMONHAUSKTEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3", "smiles": "CCCCCCCCCCCCCCCCC=C"}, {"compound_id": 3233142, "pref_name": "TIFLUCARBINE", "inchikey": "BNKIWXODDDABSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17FN2S/c1-3-19-5-4-12-10(7-19)15-13(18-12)6-11(17)16-14(15)9(2)8-20-16/h6,8,18H,3-5,7H2,1-2H3", "smiles": "CCN1CCc2[nH]c3cc(F)c4scc(C)c4c3c2C1"}, {"compound_id": 3242700, "pref_name": "SENECIVERNINE", "inchikey": "FLUOSFVUPTUYEX-QHOAOGIMSA-N", "inchi": "InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1", "smiles": "C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C"}, {"compound_id": 3458318, "pref_name": "5-BENZYL-1-(2-HYDROXYETHOXY)-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "KPXLDPCCRXVTCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O4S/c22-11-12-25-21-18(26-15-9-5-2-6-10-15)16(17(23)20-19(21)24)13-14-7-3-1-4-8-14/h1-10,22H,11-13H2,(H,20,23,24)", "smiles": "OCCON1C(=O)NC(=O)C(=C1Sc2ccccc2)Cc3ccccc3"}, {"compound_id": 3258085, "pref_name": "CHLORISONDAMINE", "inchikey": "IXWDUZLHWJKVPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20Cl4N2/c1-19(2,3)5-6-20(4)7-9-10(8-20)12(16)14(18)13(17)11(9)15/h5-8H2,1-4H3/q+2", "smiles": "C[N+](C)(C)CC[N+]1(C)Cc2c(C1)c(Cl)c(Cl)c(Cl)c2Cl"}, {"compound_id": 3239805, "pref_name": "GABAPENTIN-LACTAM", "inchikey": "JAWPQJDOQPSNIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)", "smiles": "O=C1CC2(CCCCC2)CN1"}, {"compound_id": 3239662, "pref_name": "CLANFENUR", "inchikey": "SRLPZQAEBMZCIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClFN3O2/c1-21(2)13-5-3-4-12(18)14(13)15(22)20-16(23)19-11-8-6-10(17)7-9-11/h3-9H,1-2H3,(H2,19,20,22,23)", "smiles": "CN(C)c1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3234105, "pref_name": "2-PROPENOYL CHLORIDE, 2,3,3-TRICHLORO-", "inchikey": "BCOSEZGCLGPUSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl4O/c4-1(2(5)6)3(7)8", "smiles": "ClC(=C(Cl)C(=O)Cl)Cl"}, {"compound_id": 3453809, "pref_name": "N'-ETHOXY-N-(3,4,5-TRIETHOXYPHENYL)FORMIMIDAMIDE", "inchikey": "AVGWNVRHNNCIDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O4/c1-5-18-13-9-12(16-11-17-21-8-4)10-14(19-6-2)15(13)20-7-3/h9-11H,5-8H2,1-4H3,(H,16,17)", "smiles": "CCO\\N=C\\Nc1cc(OCC)c(OCC)c(OCC)c1"}, {"compound_id": 3454693, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-3,3-DIMETHYL-2-(METHYLTHIO)BUTANAMIDE", "inchikey": "XWZFTKBVWKCIMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22ClNOS/c1-10(11-6-8-12(16)9-7-11)17-14(18)13(19-5)15(2,3)4/h6-10,13H,1-5H3,(H,17,18)", "smiles": "CSC(C(=O)NC(C)c1ccc(Cl)cc1)C(C)(C)C"}, {"compound_id": 3438626, "pref_name": "N-(BENZYLCARBAMOYL)-4-(3-(2,4-DIMETHYLPHENYL)-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)BENZENESULFONAMIDE", "inchikey": "SBXBOVDTJRJNHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N4O4S/c1-18-8-13-23(19(2)16-18)24-14-15-25(31)30(28-24)21-9-11-22(12-10-21)35(33,34)29-26(32)27-17-20-6-4-3-5-7-20/h3-13,16H,14-15,17H2,1-2H3,(H2,27,29,32)", "smiles": "Cc1ccc(C2=NN(C(=O)CC2)c3ccc(cc3)S(=O)(=O)NC(=O)NCc4ccccc4)c(C)c1"}, {"compound_id": 3445373, "pref_name": "5-(1H-INDOL-3-YL)-4-(PIPERIDIN-1-YLMETHYL)-3-P-TOLYL-4,5-DIHYDROISOXAZOLE", "inchikey": "MHYREROENGKCHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O/c1-17-9-11-18(12-10-17)23-21(16-27-13-5-2-6-14-27)24(28-26-23)20-15-25-22-8-4-3-7-19(20)22/h3-4,7-12,15,21,24-25H,2,5-6,13-14,16H2,1H3", "smiles": "Cc1ccc(cc1)C2=NOC(C2CN3CCCCC3)c4c[nH]c5ccccc45"}, {"compound_id": 3200755, "pref_name": "4-METHYL HYDROGEN 2-METHYLENESUCCINATE", "inchikey": "OIYTYGOUZOARSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)", "smiles": "COC(=O)CC(=C)C(=O)O"}, {"compound_id": 3227918, "pref_name": "7-[(6-DEOXY-\u00df-L-GALACTOPYRANOSYL)OXY]-4-METHYL-2H-1-BENZOPYRAN-2-ONE", "inchikey": "CQKHENXHLAUMBH-NXPHAWEXSA-N", "inchi": "InChI=1/C16H18O7/c1-7-5-12(17)23-11-6-9(3-4-10(7)11)22-16-15(20)14(19)13(18)8(2)21-16/h3-6,8,13-16,18-20H,1-2H3", "smiles": "C[C@@H]1O[C@H](Oc2ccc3C(=CC(=O)Oc3c2)C)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3214891, "pref_name": "CARBAMIC ACID, [(2-CHLOROPHENYL)SULFONYL]-, ETHYL ESTER", "inchikey": "IZTGISMEDBVWTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO4S/c1-2-15-9(12)11-16(13,14)8-6-4-3-5-7(8)10/h3-6H,2H2,1H3,(H,11,12)", "smiles": "CCOC(=O)NS(=O)(=O)C1=CC=CC=C1Cl"}, {"compound_id": 3228282, "pref_name": "ETHYL 5-METHYLISOXAZOLE-3-CARBOXYLATE", "inchikey": "OCCIGHIQVMLYBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-5(2)11-8-6/h4H,3H2,1-2H3", "smiles": "CCOC(=O)c1noc(C)c1"}, {"compound_id": 3200993, "pref_name": "SODIUM 4-[[(1-OXOOCTADECYL)AMINO]CARBONYL]BENZOATE", "inchikey": "PCYDUGMBAYGAAR-UHFFFAOYSA-M", "inchi": "InChI=1/C26H41NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)27-25(29)22-18-20-23(21-19-22)26(30)31;/h18-21H,2-17H2,1H3,(H,30,31)(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C1=CC=C(C=C1)C(=O)NC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3249872, "pref_name": "7-[8-(2,2-DIMETHYLBUTANOYLOXY)-3,5-DIHYDROXY-2,6-DIMETHYL-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL]-3,5-DIHYDROXYHEPTANOIC ACID", "inchikey": "IOYVNFOBXVZCQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H40O8/c1-6-25(4,5)24(32)33-20-9-13(2)23(31)18-12-19(28)14(3)17(22(18)20)8-7-15(26)10-16(27)11-21(29)30/h12-17,20,22,26-28,31H,6-11H2,1-5H3,(H,29,30)", "smiles": "CCC(C)(C)C(=O)OC1CC(C)C(=C2C=C(C(C)C(CCC(CC(CC(=O)O)O)O)C12)O)O"}, {"compound_id": 3201828, "pref_name": "5-BROMOACENAPHTHENE", "inchikey": "QALKJGMGKYKMKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Br/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2", "smiles": "Brc1c2cccc3CCc(cc1)c23"}, {"compound_id": 3221920, "pref_name": "2-ETHYLHYDRACRYLIC ACID", "inchikey": "ZMZQVAUJTDKQGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)", "smiles": "CCC(CO)C(O)=O"}, {"compound_id": 3433783, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL TERT-BUTYL OXALATE", "inchikey": "LUFCKPDWZGYYAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15BrClF3N2O4/c1-18(2,3)30-17(28)16(27)29-9-26-14(10-4-6-11(21)7-5-10)12(8-25)13(20)15(26)19(22,23)24/h4-7H,9H2,1-3H3", "smiles": "CC(C)(C)OC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3429866, "pref_name": "LASIODIPLODIN", "inchikey": "OKWRDLQBKAOJNC-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m0/s1", "smiles": "COc1cc(O)cc2CCCCCCC[C@H](C)OC(=O)c12"}, {"compound_id": 3456114, "pref_name": "3-((4-CHLOROPHENOXY)METHYL)-4-((5-(2,4-DICHLOROPHENYL)FURAN-2-YL)METHYLENEAMINO)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "UYTNZVYSLRLLLE-YSURURNPSA-N", "inchi": "InChI=1S/C20H13Cl3N4O2S/c21-12-1-4-14(5-2-12)28-11-19-25-26-20(30)27(19)24-10-15-6-8-18(29-15)16-7-3-13(22)9-17(16)23/h1-10H,11H2,(H,26,30)/b24-10+", "smiles": "Clc1ccc(OCC2=NNC(=S)N2\\N=C\\c3oc(cc3)c4ccc(Cl)cc4Cl)cc1"}, {"compound_id": 3458233, "pref_name": "ROTUNDUSIDE B", "inchikey": "KIKUOEUPVCWMSA-AEBSPKOPSA-N", "inchi": "InChI=1S/C32H40O19/c1-45-29(44)15-9-47-30(21-13(8-33)3-4-14(15)21)51-32-28(43)26(41)24(39)19(50-32)11-48-31-27(42)25(40)23(38)18(49-31)10-46-20(36)5-2-12-6-16(34)22(37)17(35)7-12/h2-3,5-7,9,14,18-19,21,23-28,30-35,37-43H,4,8,10-11H2,1H3/b5-2+/t14-,18-,19-,21-,23-,24-,25+,26+,27-,28-,30+,31-,32+/m1/s1", "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)\\C=C\\c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]5[C@@H]1CC=C5CO"}, {"compound_id": 3430325, "pref_name": "2-(4-(METHYLSULFONYL)PHENYL)-N-PENTYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "ZQKAMOJUSKAPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20F3N3O2S/c1-3-4-5-10-21-15-11-14(17(18,19)20)22-16(23-15)12-6-8-13(9-7-12)26(2,24)25/h6-9,11H,3-5,10H2,1-2H3,(H,21,22,23)", "smiles": "CCCCCNc1cc(nc(n1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F"}, {"compound_id": 3240836, "pref_name": "BUFENADRINE", "inchikey": "OGNRRAFRDFGFKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29NO/c1-21(2,3)19-14-10-9-13-18(19)20(23-16-15-22(4)5)17-11-7-6-8-12-17/h6-14,20H,15-16H2,1-5H3", "smiles": "CN(C)CCOC(c1ccccc1)c2ccccc2C(C)(C)C"}, {"compound_id": 3460035, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-4A,6A-DIMETHYL-7-(3-METHYLBUTANOYL)TETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-2(3H)-ONE", "inchikey": "YEULSAXOJYTLCB-RLAPWRJVSA-N", "inchi": "InChI=1S/C23H37NO2/c1-14(2)13-19(25)18-7-6-16-15-5-8-20-23(4,12-10-21(26)24-20)17(15)9-11-22(16,18)3/h14-18,20H,5-13H2,1-4H3,(H,24,26)/t15-,16-,17-,18+,20+,22-,23+/m0/s1", "smiles": "CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3231278, "pref_name": "DEXVERAPAMIL", "inchikey": "SGTNSNPWRIOYBX-HHHXNRCGSA-N", "inchi": "InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1", "smiles": "COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC"}, {"compound_id": 3456747, "pref_name": "ETHYL 2-(3-(4-FLUOROPHENYL)-3,4-DIHYDRO-2-(1H-IMIDAZOL-1-YL)-QUINAZOLIN-4-YL)ACETATE", "inchikey": "KMIYBIZAONFAOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19FN4O/c1-2-17(27)13-20-18-5-3-4-6-19(18)24-21(25-12-11-23-14-25)26(20)16-9-7-15(22)8-10-16/h3-12,14,20H,2,13H2,1H3", "smiles": "CCC(=O)CC1N(C(=Nc2ccccc12)n3ccnc3)c4ccc(F)cc4"}, {"compound_id": 3197865, "pref_name": "DIETHYL 1,2-DIMETHYLBICARBAMATE", "inchikey": "LMDVFFHOTJYTLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O4/c1-5-13-7(11)9(3)10(4)8(12)14-6-2/h5-6H2,1-4H3", "smiles": "CCOC(=O)N(C)N(C)C(=O)OCC"}, {"compound_id": 3205348, "pref_name": "TETRADECYL (R)-12-HYDROXYOLEATE", "inchikey": "GQWLAPWFOPKVEJ-NITRKBDNSA-N", "inchi": "InChI=1/C32H62O3/c1-3-5-7-9-10-11-12-13-16-19-22-26-30-35-32(34)29-25-21-18-15-14-17-20-24-28-31(33)27-23-8-6-4-2/h20,24,31,33H,3-19,21-23,25-30H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCC)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3431120, "pref_name": "ETHYL{2,4-DIOXO-5-[(4-OXO-4H-CHROMEN-3-YL)METHYLENE]-1,3-THIAZOLIDINE-3YL}ACETATE ", "inchikey": "YVSCBPXVFSCHKW-NTUHNPAUSA-N", "inchi": "InChI=1S/C17H13NO6S/c1-2-23-14(19)8-18-16(21)13(25-17(18)22)7-10-9-24-12-6-4-3-5-11(12)15(10)20/h3-7,9H,2,8H2,1H3/b13-7+", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C\\C2=COc3ccccc3C2=O)\\C1=O"}, {"compound_id": 2128499, "pref_name": "TOLTERODINE", "inchikey": "OOGJQPCLVADCPB-HXUWFJFHSA-N", "inchi": "InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1", "smiles": "Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1"}, {"compound_id": 3202880, "pref_name": "DISODIUM 4-AMINO-5-HYDROXY-6-[[4'-[(4-HYDROXYPHENYL)AZO][1,1'-BIPHENYL]-4-YL]AZO]-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "VLFKFKCRUCJVNE-UHFFFAOYSA-L", "inchi": "InChI=1/C34H24N8O10S2.2Na/c35-31-30-21(17-28(53(47,48)49)32(31)40-38-24-9-13-26(14-10-24)42(45)46)18-29(54(50,51)52)33(34(30)44)41-39-23-7-3-20(4-8-23)19-1-5-22(6-2-19)36-37-25-11-15-27(43)16-12-25;;/h1-18,43-44H,35H2,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC4=CC=C(C=C4)C=5C=CC(N=NC6=CC=C(O)C=C6)=CC5)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1"}, {"compound_id": 3212128, "pref_name": "BENZENEMETHANOL, .ALPHA.-METHYL-, (.ALPHA.S)-", "inchikey": "WAPNOHKVXSQRPX-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1", "smiles": "C[C@H](O)C1=CC=CC=C1"}, {"compound_id": 3427844, "pref_name": "1-BENZYL-4-(3-HYDROXYPHENYL)PIPERAZINE ", "inchikey": "BISVFNHMXVNVMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O/c20-17-8-4-7-16(13-17)19-11-9-18(10-12-19)14-15-5-2-1-3-6-15/h1-8,13,20H,9-12,14H2", "smiles": "Oc1cccc(c1)N2CCN(Cc3ccccc3)CC2"}, {"compound_id": 3239018, "pref_name": "BENZOIC ACID, (2-METHYLPROPYLIDENE)HYDRAZIDE", "inchikey": "ISSKOELQNRHIIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O/c1-9(2)8-12-13-11(14)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,13,14)/b12-8+", "smiles": "CC(C)/C=N/NC(=O)c1ccccc1"}, {"compound_id": 3203651, "pref_name": "C13 ALCOHOL, 4 EO, 4 PO", "inchikey": "YPKNFJOMNQCUMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O9/c1-6-7-8-9-10-11-12-13-14-15-16-18-38-26-30(2)40-28-32(4)42-29-33(5)41-27-31(3)39-25-24-37-23-22-36-21-20-35-19-17-34/h30-34H,6-29H2,1-5H3", "smiles": "CCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3230046, "pref_name": "(11E,13Z,17Z)-7,26-DIHYDROXY-16-[5-HYDROXY-5-(5-HYDROXY-4-METHOXY-6-METHYLOXAN-2-YL)OXY-4-METHOXY-6-METHYLOXAN-2-YL]OXY-6,15,17-TRIMETHYL-5'-PROPAN-2-YLSPIRO[2,21-DIOXATETRACYCLO[18.3.2.14,8.011,26]HEXACOSA-5,11,13,17-TETRAENE-22,2'-OXANE]-3-ONE", "inchikey": "DGCBDVOXAVTHMT-LMTFIRPJSA-N", "inchi": "InChI=1S/C48H74O14/c1-26(2)32-19-20-46(56-25-32)24-35-17-16-34(61-46)15-13-28(4)44(27(3)11-10-12-33-14-18-36-42(49)29(5)21-37(45(51)59-35)47(33,36)52)60-40-23-39(55-9)48(53,31(7)58-40)62-41-22-38(54-8)43(50)30(6)57-41/h10-13,21,26-27,30-32,34-44,49-50,52-53H,14-20,22-25H2,1-9H3/b11-10-,28-13-,33-12+", "smiles": "CC(C)C1CCC2(CC3CCC(C/C=C(/C)C(C(C)/C=CC=C4/CCC5C(C(=CC(C(=O)O3)C45O)C)O)OC3CC(C(C(C)O3)(O)OC3CC(C(C(C)O3)O)OC)OC)O2)OC1"}, {"compound_id": 3442131, "pref_name": "3-BROMO-N-(2-CHLORO-4-NITROPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "HTVNYGUOQJCLRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8BrCl2N5O3/c16-13-7-12(22(21-13)14-9(17)2-1-5-19-14)15(24)20-11-4-3-8(23(25)26)6-10(11)18/h1-7H,(H,20,24)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)c2cc(Br)nn2c3ncccc3Cl)c(Cl)c1"}, {"compound_id": 3196903, "pref_name": "THIOPEROXYDICARBONIC ACID ([(HO)C(S)]2S2), DIBUTYL ESTER", "inchikey": "QCAZHHXMIVSLMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2S4/c1-3-5-7-11-9(13)15-16-10(14)12-8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCOC(=S)SSC(=S)OCCCC"}, {"compound_id": 3432203, "pref_name": "SID14745053 ", "inchikey": "RHYYCQIWPPQUBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3OS/c15-10-6-16-11-12-7-13(8-14(10)11)9-4-2-1-3-5-9/h1-5H,6-8H2", "smiles": "O=C1CSC2=NCN(CN12)c3ccccc3"}, {"compound_id": 3444802, "pref_name": "2-METHOXY-5-((PHENETHYL(PYRIDIN-3-YL)AMINO)METHYL)PHENOL", "inchikey": "ACBYKBLKNNVSIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O2/c1-25-21-10-9-18(14-20(21)24)16-23(19-8-5-12-22-15-19)13-11-17-6-3-2-4-7-17/h2-10,12,14-15,24H,11,13,16H2,1H3", "smiles": "COc1ccc(CN(CCc2ccccc2)c3cccnc3)cc1O"}, {"compound_id": 3210194, "pref_name": "TP_5960", "inchikey": "CCOCEWDPOJHXEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O5/c1-17(2)8-19(12-7-10(20)5-6-11(12)17)9-18(3,4)13(15(21)22)14(19)16(23)24/h5-7,13-14,20H,8-9H2,1-4H3,(H,21,22)(H,23,24)", "smiles": "CC1(C)CC2(CC(C)(C)c3ccc(O)cc23)C(C1C(O)=O)C(O)=O"}, {"compound_id": 3450687, "pref_name": "N'-BENZYLIDENE-1-METHYL-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "LBAUDXSJYSBFFO-MTJSOVHGSA-N", "inchi": "InChI=1S/C20H16N4O/c1-13-19-16(15-9-5-6-10-17(15)23-19)11-18(22-13)20(25)24-21-12-14-7-3-2-4-8-14/h2-12,23H,1H3,(H,24,25)/b21-12-", "smiles": "Cc1nc(cc2c3ccccc3[nH]c12)C(=O)N\\N=C/c4ccccc4"}, {"compound_id": 3226953, "pref_name": "DECANOIC ACID, OCTYL ESTER", "inchikey": "HRPZGPXWSVHWPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-3-5-7-9-11-12-14-16-18(19)20-17-15-13-10-8-6-4-2/h3-17H2,1-2H3", "smiles": "CCCCCCCCCC(=O)OCCCCCCCC"}, {"compound_id": 3239515, "pref_name": "1,5,9-CYCLODODECATRIENE, 1,5,10-TRIMETHYL-", "inchikey": "DRDYICOUDVAVGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24/c1-13-7-4-5-8-14(2)11-12-15(3)10-6-9-13/h7-8,10H,4-6,9,11-12H2,1-3H3", "smiles": "CC1=CCCC=C(C)CCC(C)=CCC1"}, {"compound_id": 3457606, "pref_name": "ACONITANE-3,8,13,14-TETROL,20-ETHYL-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY-TETRAACETATE(ESTER)(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,16-BETA)", "inchikey": "AGOURVNSAGQTPY-DQMIRKSTSA-N", "inchi": "InChI=1S/C33H49NO12/c1-10-34-14-30(15-39-6)21(43-16(2)35)11-22(40-7)33-20-12-31(45-18(4)37)23(41-8)13-32(46-19(5)38,24(20)29(31)44-17(3)36)25(28(33)34)26(42-9)27(30)33/h20-29H,10-15H2,1-9H3/t20-,21-,22+,23+,24-,25-,26+,27-,28?,29-,30+,31+,32-,33+/m1/s1", "smiles": "CCN1C[C@]2(COC)[C@@H](C[C@H](OC)[C@@]34[C@@H]5C[C@]6(OC(=O)C)[C@H](C[C@](OC(=O)C)([C@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6OC(=O)C)OC)OC(=O)C"}, {"compound_id": 3240687, "pref_name": "BETA-(4-FLUOROBENZOYL)PROPIONIC ACID", "inchikey": "WUYWHIAAQYQKPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)", "smiles": "OC(=O)CCC(=O)C1=CC=C(F)C=C1"}, {"compound_id": 3233027, "pref_name": "1,1,2,2,3,3,4,4-OCTAFLUOROBUTANE-1-SULPHONIC ANHYDRIDE", "inchikey": "PKXOFTHSSGMAGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2F16O5S2/c9-1(10)3(13,14)5(17,18)7(21,22)30(25,26)29-31(27,28)8(23,24)6(19,20)4(15,16)2(11)12/h1-2H", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)[S](=O)(=O)O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3449962, "pref_name": "3-(2''-CHLOROPHENYL)-5-(4'-METHOXYPHENYL)-ISOXAZOLE", "inchikey": "ZKIOWNZTNMTYDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNO2/c1-19-12-8-6-11(7-9-12)16-10-15(18-20-16)13-4-2-3-5-14(13)17/h2-10H,1H3", "smiles": "COc1ccc(cc1)c2onc(c2)c3ccccc3Cl"}, {"compound_id": 3243080, "pref_name": "TETRAHYDROFURAN-2-ONE, 5-[1-HYDROXYHEXYL]-", "inchikey": "WPWMAIDTZPLUGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c1-2-3-4-5-8(11)9-6-7-10(12)13-9/h8-9,11H,2-7H2,1H3", "smiles": "CCCCCC(C1CCC(=O)O1)O"}, {"compound_id": 3207446, "pref_name": "METHYL DIMETHYLOLCARBAMATE", "inchikey": "SXVDZIOMWSPFCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO4/c1-9-4(8)5(2-6)3-7/h6-7H,2-3H2,1H3", "smiles": "COC(=O)N(CO)CO"}, {"compound_id": 2123507, "pref_name": "CLOZAPINE", "inchikey": "QZUDBNBUXVUHMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3", "smiles": "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1"}, {"compound_id": 3256168, "pref_name": "2-CHLORO-N-(HYDROXYMETHYL)ACETAMIDE", "inchikey": "TXNSZCSYBXHETP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6ClNO2/c4-1-3(7)5-2-6/h6H,1-2H2,(H,5,7)", "smiles": "OCNC(=O)CCl"}, {"compound_id": 3243374, "pref_name": "2-THIOPHENECARBOXYLIC ACID, 4-CYANO-5-[[5-CYANO-2,6-BIS[(3-METHOXYPROPYL)AMINO]-4-METHYL-3-PYRIDINYL]AZO]-3-METHYL-, METHYL ESTER", "inchikey": "SRTQDAZYCNOJON-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N7O4S/c1-14-16(12-24)20(26-8-6-10-32-3)28-21(27-9-7-11-33-4)18(14)29-30-22-17(13-25)15(2)19(35-22)23(31)34-5/h6-11H2,1-5H3,(H2,26,27,28)/b30-29+", "smiles": "COCCCNc1nc(NCCCOC)c(N=Nc2c(C#N)c(C)c(s2)C(=O)OC)c(C)c1C#N"}, {"compound_id": 3239985, "pref_name": "N-(1-HYDROXY-2-METHYLPROPAN-2-YL)-9A,11A-DIMETHYL-7-OXO-1,2,3,3A,3B,4,5,5A,6,9B,10,11-DODECAHYDROINDENO[5,4-F]QUINOLINE-1-CARBOXAMIDE", "inchikey": "MFUJYZCMHDCXGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36N2O3/c1-21(2,13-26)25-20(28)17-7-6-15-14-5-8-18-23(4,12-10-19(27)24-18)16(14)9-11-22(15,17)3/h10,12,14-18,26H,5-9,11,13H2,1-4H3,(H,24,27)(H,25,28)", "smiles": "CC(C)(CO)N=C(C1CCC2C3CCC4C(C)(C=CC(=N4)O)C3CCC12C)O"}, {"compound_id": 3437144, "pref_name": "N-BUTYL-3-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)PROPANAMIDE", "inchikey": "GVCKJILUXRXMHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O2S/c1-2-3-8-16-12(19)6-9-21-14-18-17-13(20-14)11-5-4-7-15-10-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,16,19)", "smiles": "CCCCNC(=O)CCSc1oc(nn1)c2cccnc2"}, {"compound_id": 3429651, "pref_name": "BETA-HEXACHLOROCYCLOHEXANE", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-", "smiles": "Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl"}, {"compound_id": 2319554, "pref_name": "TRISILICATE", "inchikey": "NPEYATQABYMBPM-UHFFFAOYSA-N", "inchi": "InChI=1S/H4O8Si3/c1-9(2)7-11(5,6)8-10(3)4/h1,3,5-6H", "smiles": "O=[Si](O)O[Si](O)(O)O[Si](=O)O"}, {"compound_id": 3436627, "pref_name": "(3-BROMO-2-HYDROXY-4,6-DIMETHOXYPHENYL)(3-CHLOROPHENYL)METHANONE", "inchikey": "UGAQLDFAPGIKFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12BrClO4/c1-20-10-7-11(21-2)13(16)15(19)12(10)14(18)8-4-3-5-9(17)6-8/h3-7,19H,1-2H3", "smiles": "COc1cc(OC)c(C(=O)c2cccc(Cl)c2)c(O)c1Br"}, {"compound_id": 3260435, "pref_name": "PENTYL 2-(2,4-DICHLOROPHENOXY)PROPIONATE", "inchikey": "XDIRDPYCRAUOCD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18Cl2O3/c1-3-4-5-8-18-14(17)10(2)19-13-7-6-11(15)9-12(13)16/h6-7,9-10H,3-5,8H2,1-2H3", "smiles": "O=C(OCCCCC)C(OC1=CC=C(Cl)C=C1Cl)C"}, {"compound_id": 3208550, "pref_name": "2-PHENYLBENZIMIDAZOLE", "inchikey": "DWYHDSLIWMUSOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)", "smiles": "c1ccc(cc1)-c1nc2ccccc2[nH]1"}, {"compound_id": 3457323, "pref_name": "2-FLUOROMETHYL-6,7-DIMETHOXYQUINAZOLIN-4(3H)-ONE", "inchikey": "PYKWICSZYWAJDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11FN2O3/c1-16-8-3-6-7(4-9(8)17-2)13-10(5-12)14-11(6)15/h3-4H,5H2,1-2H3,(H,13,14,15)", "smiles": "COc1cc2N=C(CF)NC(=O)c2cc1OC"}, {"compound_id": 3234386, "pref_name": "MIREX", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18", "smiles": "ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl"}, {"compound_id": 3214687, "pref_name": "2-ETHYL-9-HYDROXY-5,11-DIMETHYL-6H-PYRIDO[4,3-B]CARBAZOLIUM ACETATE", "inchikey": "WKGUXODNZRETGT-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N2O.C2H4O2/c1-4-21-8-7-14-12(3)19-18(11(2)16(14)10-21)15-9-13(22)5-6-17(15)20-19;1-2(3)4/h5-10,22H,4H2,1-3H3;1H3,(H,3,4)", "smiles": "O=C([O-])C.OC1=CC=C2NC=3C(C2=C1)=C(C=4C=[N+](C=CC4C3C)CC)C"}, {"compound_id": 3439552, "pref_name": "3-ETHYL 5-PHENETHYL 4-(5-CHLORO-2-ETHYL-1H-IMIDAZOL-4-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE ", "inchikey": "SAVFMBZEVLXPHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28ClN3O4/c1-5-17-27-21(22(25)28-17)20-18(23(29)31-6-2)14(3)26-15(4)19(20)24(30)32-13-12-16-10-8-7-9-11-16/h7-11,20,26H,5-6,12-13H2,1-4H3,(H,27,28)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2nc(CC)[nH]c2Cl)C(=O)OCCc3ccccc3)C"}, {"compound_id": 3240543, "pref_name": "LOFENDAZAM", "inchikey": "IUJQOUHDFKALCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2", "smiles": "Clc1cc2c(NCCC(=O)N2c2ccccc2)cc1"}, {"compound_id": 3239497, "pref_name": "RANITIDINE TP 42", "inchikey": "GMXVTUTYBBJYFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c1-8-4-6-2-3-7(5-9)10-6/h2-3,5,8H,4H2,1H3", "smiles": "CNCC1=CC=C(O1)C=O"}, {"compound_id": 3457331, "pref_name": "2-CHLOROBENZYL{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}CARBAMATE", "inchikey": "YACDESVERMIXJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25ClFN3O5/c25-20-4-2-1-3-16(20)15-34-23(32)27-18-9-11-24(12-10-18)21(30)29(22(31)28-24)13-14-33-19-7-5-17(26)6-8-19/h1-8,18H,9-15H2,(H,27,32)(H,28,31)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NC(=O)OCc4ccccc4Cl)C2=O)cc1"}, {"compound_id": 3199586, "pref_name": "3-(2-CARBOXYETHYL)-2-[2-[(3-ETHYL-6-METHOXY-5-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]-6-METHOXY-5-METHYLBENZOTHIAZOLIUM IODIDE", "inchikey": "MSHWWNISDBKPTN-UHFFFAOYSA-N", "inchi": "InChI=1/C28H32N2O4S2.HI/c1-7-19(13-26-29(8-2)20-11-17(3)22(33-5)15-24(20)35-26)14-27-30(10-9-28(31)32)21-12-18(4)23(34-6)16-25(21)36-27;/h11-16H,7-10H2,1-6H3;1H", "smiles": "[I-].O=C(O)CC[N+]1=C(SC=2C=C(OC)C(=CC21)C)C=C(C=C3SC4=CC(OC)=C(C=C4N3CC)C)CC"}, {"compound_id": 3434232, "pref_name": "3-METHOXYBENXYL ISOTHIOCYANATE", "inchikey": "SSSDJJXWAVRNCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NOS/c1-11-9-4-2-3-8(5-9)6-10-7-12/h2-5H,6H2,1H3", "smiles": "COc1cccc(CN=C=S)c1"}, {"compound_id": 3204269, "pref_name": "DAZOLICINE", "inchikey": "RZAGBWYFAWQKAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClN3S/c1-13(2)21-9-7-19-17(21)12-20-8-3-4-10-22-16-6-5-14(18)11-15(16)20/h5-6,11,13H,3-4,7-10,12H2,1-2H3", "smiles": "CC(C)N1CCN=C1CN2CCCCSc3ccc(Cl)cc23"}, {"compound_id": 3213873, "pref_name": "BENZENEMETHANOL, 4-AMINO-.ALPHA.,.ALPHA.-BIS[4-(PHENYLAMINO)PHENYL]-", "inchikey": "QRFCCCIWAVNXSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H27N3O/c32-26-17-11-23(12-18-26)31(35,24-13-19-29(20-14-24)33-27-7-3-1-4-8-27)25-15-21-30(22-16-25)34-28-9-5-2-6-10-28/h1-22,33-35H,32H2", "smiles": "Nc1ccc(cc1)C(O)(c1ccc(Nc2ccccc2)cc1)c1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3211692, "pref_name": "1-IODONONANE", "inchikey": "OGSJMFCWOUHXHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19I/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3", "smiles": "CCCCCCCCCI"}, {"compound_id": 3445823, "pref_name": "4-FLUOROBENZOIC ACID[(2,4-DICHLOROPHENYL)METHYLENE]HYDRAZIDE", "inchikey": "VMFLOIRLKSATSC-QGMBQPNBSA-N", "inchi": "InChI=1S/C14H9Cl2FN2O/c15-11-4-1-10(13(16)7-11)8-18-19-14(20)9-2-5-12(17)6-3-9/h1-8H,(H,19,20)/b18-8+", "smiles": "Fc1ccc(cc1)C(=O)N\\N=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3454408, "pref_name": "2-(2-FLUOROPHENYL)-4,5,6,7-TETRAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "PINAKBXFAZUJBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12FNO2/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(16)18/h3-4,7-8H,1-2,5-6H2", "smiles": "Fc1ccccc1N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 3440234, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(2,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "VRHJRUARDGNCIB-KOEQRZSOSA-N", "inchi": "InChI=1S/C29H26Cl2N2O5/c1-18(34)33-28(24-13-10-21(30)14-26(24)31)15-27(32-33)19-8-11-22(12-9-19)38-16-20-6-4-5-7-23(20)25(17-36-2)29(35)37-3/h4-14,17,28H,15-16H2,1-3H3/b25-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4ccc(Cl)cc4Cl)C(=O)C"}, {"compound_id": 3208129, "pref_name": "RISTOMYCIN A AGLYCONE", "inchikey": "OYQWICYKFCGTRN-CAJRPZEHSA-N", "inchi": "InChI=1S/C60H51N7O19/c1-23-37(71)16-28-18-39(23)86-40-17-26(7-14-36(40)70)44(61)54(76)66-49-51(73)24-3-9-31(10-4-24)84-41-19-29-20-42(53(41)75)85-32-11-5-25(6-12-32)52(74)50-59(81)65-48(60(82)83-2)34-21-30(68)22-38(72)43(34)33-15-27(8-13-35(33)69)45(55(77)67-50)62-57(79)47(29)63-56(78)46(28)64-58(49)80/h3-22,44-52,68-75H,61H2,1-2H3,(H,62,79)(H,63,78)(H,64,80)(H,65,81)(H,66,76)(H,67,77)/t44-,45-,46+,47-,48+,49-,50+,51-,52-/m1/s1", "smiles": "COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(Oc6cc4cc(O)c6C)c5)[C@H](O)c7ccc(Oc8cc3cc(Oc9ccc(cc9)[C@H]2O)c8O)cc7)c%10ccc(O)c(c%10)c%11c(O)cc(O)cc1%11"}, {"compound_id": 3203092, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36-DODECAOXAHENPENTACONTAN-1-OL", "inchikey": "KDMNWOBOBQWWJL-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2319445, "pref_name": "ACETIC ACID C-11", "inchikey": "QTBSBXVTEAMEQO-JVVVGQRLSA-N", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i2-1", "smiles": "C[11C](=O)O"}, {"compound_id": 3258459, "pref_name": "TETRASODIUM 5,5'-[VINYLENEBIS[(3-SULPHONATO-4,1-PHENYLENE)AZO]]BIS(SALICYLATE)", "inchikey": "WPEQVXIPUBMSHG-QJVDOFEUSA-N", "inchi": "InChI=1S/C28H20N4O12S2/c33-23-9-7-17(11-21(23)27(35)36)29-31-19-5-3-15(25(13-19)45(39,40)41)1-2-16-4-6-20(14-26(16)46(42,43)44)32-30-18-8-10-24(34)22(12-18)28(37)38/h1-14,17-18H,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/b2-1+,31-29+,32-30+", "smiles": "[Na+].[Na+].[Na+].[Na+].[O-]C(=O)C1=CC(C=CC1=O)=N/Nc2ccc(C=Cc3ccc(NN=C4C=CC(=O)C(=C4)C([O-])=O)cc3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O"}, {"compound_id": 3259960, "pref_name": "HEPTYL ACETATE", "inchikey": "ZCZSIDMEHXZRLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3", "smiles": "CCCCCCCOC(C)=O"}, {"compound_id": 3246581, "pref_name": "P-(METHOXYMETHYL)ANISOLE", "inchikey": "RSOYRXBYZFBWFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-10-7-8-3-5-9(11-2)6-4-8/h3-6H,7H2,1-2H3", "smiles": "COCc1ccc(OC)cc1"}, {"compound_id": 3248384, "pref_name": "PENTADECYL SULFURIC ACID", "inchikey": "COUMKTRLCGRAAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-20(16,17)18/h2-15H2,1H3,(H,16,17,18)", "smiles": "[Na+].CCCCCCCCCCCCCCCO[S]([O-])(=O)=O"}, {"compound_id": 3455767, "pref_name": "(R)-N-[4-CHLORO-2-FLUORO-5-[(1-METHYL-2-PROPYNYL)OXY]PHENYL]-3,4,5,6-TETRAHYDROPHTHALIMIDE", "inchikey": "ONNQFZOZHDEENE-SNVBAGLBSA-N", "inchi": "InChI=1S/C18H15ClFNO3/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23/h1,8-10H,4-7H2,2H3/t10-/m1/s1", "smiles": "C[C@@H](Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C#C"}, {"compound_id": 3444892, "pref_name": "5-(4-(4-OXO-4H-CHROMEN-2-YL)BENZYLIDENE)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "IOASMFVWZCPUFA-ZROIWOOFSA-N", "inchi": "InChI=1S/C19H12N2O4/c22-15-10-17(25-16-4-2-1-3-13(15)16)12-7-5-11(6-8-12)9-14-18(23)21-19(24)20-14/h1-10H,(H2,20,21,23,24)/b14-9-", "smiles": "O=C1NC(=O)\\C(=C\\c2ccc(cc2)C3=CC(=O)c4ccccc4O3)\\N1"}, {"compound_id": 3254813, "pref_name": "AMINES, TALLOW, 8+8 EO (R=CH3)", "inchikey": "FYMRMBOQEJEAKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H69NO16/c1-34(2-6-37-10-14-41-18-22-45-26-30-49-32-28-47-24-20-43-16-12-39-8-4-35)3-7-38-11-15-42-19-23-46-27-31-50-33-29-48-25-21-44-17-13-40-9-5-36/h35-36H,2-33H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCN(C)CCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3225821, "pref_name": "N,N-BIS(2-HYDROXYETHYL)-4-(PERFLUORO(4-ETHYL-3,4-DIMETHYLHEX-2-EN-2-YL)OXY)BENZENESULFONAMIDE", "inchikey": "HAONZHJETGCXMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F19NO5S/c21-14(22,23)11(13(18(31,32)33,16(27,28)19(34,35)36)17(29,30)20(37,38)39)12(15(24,25)26)45-9-1-3-10(4-2-9)46(43,44)40(5-7-41)6-8-42/h1-4,41-42H,5-8H2/b12-11+", "smiles": "OCCN(CCO)S(=O)(=O)C1=CC=C(OC(=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)C=C1"}, {"compound_id": 3243191, "pref_name": "BIS[(1-METHYL-1-PHENYLETHYL)PHENYL] ISOPHTHALATE", "inchikey": "WDBRYIRIVBADDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C38H34O4/c1-37(2,29-18-7-5-8-19-29)31-22-11-13-24-33(31)41-35(39)27-16-15-17-28(26-27)36(40)42-34-25-14-12-23-32(34)38(3,4)30-20-9-6-10-21-30/h5-26H,1-4H3", "smiles": "O=C(OC=1C=CC=CC1C(C=2C=CC=CC2)(C)C)C3=CC=CC(=C3)C(=O)OC=4C=CC=CC4C(C=5C=CC=CC5)(C)C"}, {"compound_id": 3448214, "pref_name": "2,2-DICHLORO-N-(1-CYCLOHEXYLETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "UQESXHZRZVZRJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25Cl2NO/c1-4-14(11(3)15(14,16)17)13(19)18-10(2)12-8-6-5-7-9-12/h10-12H,4-9H2,1-3H3,(H,18,19)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)C2CCCCC2"}, {"compound_id": 3426766, "pref_name": "5,6-BIS-(4-METHOXY-PHENYL)-2,3-DIHYDRO-IMIDAZO[2,1-B]THIAZOLE ", "inchikey": "WWVVMOWJXBBNGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2S/c1-22-15-7-3-13(4-8-15)17-18(21-11-12-24-19(21)20-17)14-5-9-16(23-2)10-6-14/h3-10H,11-12H2,1-2H3", "smiles": "COc1ccc(cc1)c2nc3SCCn3c2c4ccc(OC)cc4"}, {"compound_id": 3217960, "pref_name": "(-)-N-[(1-ETHYLPYRROLIDIN-2-YL)METHYL]-6-METHOXY-1H-BENZOTRIAZOLE-5-CARBOXAMIDE DIHYDROCHLORIDE", "inchikey": "AEPQMVYWWGIIJE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21N5O2.2ClH/c1-3-20-6-4-5-10(20)9-16-15(21)11-7-12-13(18-19-17-12)8-14(11)22-2;;/h7-8,10H,3-6,9H2,1-2H3,(H,16,21)(H,17,18,19);2*1H", "smiles": "Cl.Cl.CCN1CCCC1CNC(=O)c2cc3[nH]nnc3cc2OC"}, {"compound_id": 3217146, "pref_name": "3,4-DICHLOROBENZENEMETHANAMINE", "inchikey": "IXHNFOOSLAWRBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2", "smiles": "NCc1cc(Cl)c(Cl)cc1"}, {"compound_id": 2130497, "pref_name": "CEFAZOLIN", "inchikey": "MLYYVTUWGNIJIB-BXKDBHETSA-N", "inchi": "InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1", "smiles": "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1"}, {"compound_id": 3198825, "pref_name": "OLPADRONIC ACID", "inchikey": "UGEPSJNLORCRBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H15NO7P2/c1-6(2)4-3-5(7,14(8,9)10)15(11,12)13/h7H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)", "smiles": "CN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O"}, {"compound_id": 3225457, "pref_name": "METOGEST", "inchikey": "JYCITEUSLNKPHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30O2/c1-19(2)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-20(17,3)18(19)22/h10,14-18,22H,4-9,11H2,1-3H3", "smiles": "CC1(C)CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1O"}, {"compound_id": 3427900, "pref_name": "5-(2-CHLORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-7-PIPERAZIN-1-YLMETHYL-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "BUMVPZCWXPLQDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23Cl3N4O/c26-20-5-2-1-4-17(20)18-12-16(15-31-10-8-29-9-11-31)13-23-19(18)14-30-25(33)32(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,29H,8-11,14-15H2,(H,30,33)", "smiles": "Clc1ccccc1c2cc(CN3CCNCC3)cc4N(C(=O)NCc24)c5c(Cl)cccc5Cl"}, {"compound_id": 3259818, "pref_name": "PROPANENITRILE, 3,3'-[IMINOBIS(2,1-ETHANEDIYLIMINO)]BIS-", "inchikey": "MGXGZXIKVYRCGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N5/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12/h13-15H,1-2,5-10H2", "smiles": "N#CCCNCCNCCNCCC#N"}, {"compound_id": 3444895, "pref_name": "[1-(4-CHLORO-BENZENESULFONYL)-PIPERIDIN-4-YL]-DIPHENYL-METHANOL", "inchikey": "LPUVHENQJUBNJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24ClNO3S/c25-22-11-13-23(14-12-22)30(28,29)26-17-15-21(16-18-26)24(27,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,27H,15-18H2", "smiles": "OC(C1CCN(CC1)S(=O)(=O)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3226055, "pref_name": "ROBENACOXIB", "inchikey": "ZEXGDYFACFXQPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)", "smiles": "CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(=O)O)c1"}, {"compound_id": 3443533, "pref_name": "BENZOIC ACID 3-METHYL-2-BUTENYL ESTER", "inchikey": "INVWRXWYYVMFQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3", "smiles": "CC(=CCOC(=O)c1ccccc1)C"}, {"compound_id": 3239288, "pref_name": "ACETIC ACID, MERCAPTO-, HEXYL ESTER", "inchikey": "HTTYRACTMYJREK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2S/c1-2-3-4-5-6-10-8(9)7-11/h11H,2-7H2,1H3", "smiles": "CCCCCCOC(=O)CS"}, {"compound_id": 3218831, "pref_name": "3,5-DIAMINOBENZOIC ACID", "inchikey": "UENRXLSRMCSUSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,8-9H2,(H,10,11)", "smiles": "Nc1cc(N)cc(c1)C(O)=O"}, {"compound_id": 3215331, "pref_name": "1-[(4-PHENYL-4-PIPERIDYL)CARBONYL]PYRROLIDINE MONOHYDROCHLORIDE", "inchikey": 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"InChI=1S/C14H19NO6/c1-4-19-12(17)14(15-10(3)16,13(18)20-5-2)9-11-7-6-8-21-11/h6-8H,4-5,9H2,1-3H3,(H,15,16)", "smiles": "CCOC(=O)C(Cc1occc1)(NC(=O)C)C(=O)OCC"}, {"compound_id": 3434434, "pref_name": "CARABRYL 4-ISOPROPYLBENZOATE", "inchikey": "QOSOQRIBJMPGGC-VMTDGNHTSA-N", "inchi": "InChI=1S/C25H32O4/c1-14(2)17-7-9-18(10-8-17)24(27)28-15(3)6-11-20-21-12-19-16(4)23(26)29-22(19)13-25(20,21)5/h7-10,14-15,19-22H,4,6,11-13H2,1-3,5H3/t15?,19-,20?,21+,22-,25-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4ccc(cc4)C(C)C"}, {"compound_id": 3248993, "pref_name": "TROPINE-3-MESYLATE", "inchikey": "JDDPSVBBPCQWAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO3S/c1-10-7-3-4-8(10)6-9(5-7)13-14(2,11)12/h7-9H,3-6H2,1-2H3", "smiles": "CN1C2CCC1CC(C2)OS(C)(=O)=O"}, {"compound_id": 3205041, "pref_name": "ISOCYCLAMIN", "inchikey": "OPQUPAIXWBVUBV-KNVVNGEPSA-N", "inchi": 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"Oc1ccc2cc(Br)ccc2c1Br"}, {"compound_id": 3230787, "pref_name": "3-(N-METHYLAMINO)-1-(2-THIENYL)-1-PROPANOL, (-)-", "inchikey": "YEJVVFOJMOHFRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3", "smiles": "CNCCC(O)c1cccs1"}, {"compound_id": 3450202, "pref_name": "ISOPROPYL 2-(1,3-DIOXOISOINDOLIN-2-YLOXY)PROPANOATE", "inchikey": "QCPAPSIXBWRXHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO5/c1-8(2)19-14(18)9(3)20-15-12(16)10-6-4-5-7-11(10)13(15)17/h4-9H,1-3H3", "smiles": "CC(C)OC(=O)C(C)ON1C(=O)c2ccccc2C1=O"}, {"compound_id": 3251648, "pref_name": "2-[[4-(2,2-DICYANOVINYL)-3-METHYLPHENYL]ETHYLAMINO]ETHYL 3-(TRICHLOROMETHYL)BENZOATE", "inchikey": "CZLWIAXELSOCIG-UHFFFAOYSA-N", "inchi": "InChI=1/C23H20Cl3N3O2/c1-3-29(21-8-7-18(16(2)11-21)12-17(14-27)15-28)9-10-31-22(30)19-5-4-6-20(13-19)23(24,25)26/h4-8,11-13H,3,9-10H2,1-2H3", "smiles": "N#CC(C#N)=CC1=CC=C(C=C1C)N(CC)CCOC(=O)C2=CC=CC(=C2)C(Cl)(Cl)Cl"}, {"compound_id": 3427812, "pref_name": "COSTUNOLIDE", "inchikey": "HRYLQFBHBWLLLL-AHNJNIBGSA-N", "inchi": "InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1", "smiles": "C\\C\\1=C/CC\\C(=C\\[C@H]2OC(=O)C(=C)[C@@H]2CC1)\\C"}, {"compound_id": 3438169, "pref_name": "(R)-3-NITRO-N-(1-PHENYLETHYL)IMIDAZO[1,2-A]PYRIDIN-2-AMINE", "inchikey": "VBPINNMNBNFPMA-LLVKDONJSA-N", "inchi": "InChI=1S/C15H14N4O2/c1-11(12-7-3-2-4-8-12)16-14-15(19(20)21)18-10-6-5-9-13(18)17-14/h2-11,16H,1H3/t11-/m1/s1", "smiles": "C[C@@H](Nc1nc2ccccn2c1[N+](=O)[O-])c3ccccc3"}, {"compound_id": 3447994, "pref_name": "2-FLUORO-N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)ACETAMIDE", "inchikey": "NEIDLOONWMZTDB-PDGQHHTCSA-N", "inchi": "InChI=1S/C13H10F4N2OS/c1-8-7-19(12(21-8)18-11(20)6-14)10-4-2-3-9(5-10)13(15,16)17/h2-5,7H,6H2,1H3/b18-12-", "smiles": "CC1=CN(\\C(=N\\C(=O)CF)\\S1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3202219, "pref_name": "BENZOIC ACID, 2-(4-CHLORO-3-NITROBENZOYL)-", "inchikey": "RITAQDHCJBLSSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)", "smiles": "OC(=O)c1c(cccc1)C(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3435901, "pref_name": "RAC-3-(2-CHLOROPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-2-YLOXY)METHYL)-6-PHENYLPYRAN-2-ONE", "inchikey": "AAHDVRRKEJZSPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21ClO4S/c29-23-12-6-7-13-25(23)34-26-24(30)17-28(33-27(26)31,21-10-2-1-3-11-21)18-32-22-15-14-19-8-4-5-9-20(19)16-22/h1-16,30H,17-18H2", "smiles": "OC1=C(Sc2ccccc2Cl)C(=O)OC(COc3ccc4ccccc4c3)(C1)c5ccccc5"}, {"compound_id": 3211050, "pref_name": "BIS(N,N-DIBUTYLDITHIOCARBAMATO)COPPER", "inchikey": "IXPUJMULXNNEHS-UHFFFAOYSA-L", "inchi": "InChI=1S/2C9H19NS2.Cu/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2", "smiles": "[Cu+2].CCCCN(CCCC)C([S-])=S.CCCCN(CCCC)C([S-])=S"}, {"compound_id": 3247537, "pref_name": "2H-PYRAN, TETRAHYDRO-4-METHYL-2-(2-METHYLPROPYL)-", "inchikey": "LETLQGKRPMMKKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-8(2)6-10-7-9(3)4-5-11-10/h8-10H,4-7H2,1-3H3", "smiles": "CC(C)CC1CC(C)CCO1"}, {"compound_id": 3227163, "pref_name": "5-AMINO-2-METHOXYPHENOL", "inchikey": "BLQFHJKRTDIZLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,8H2,1H3", "smiles": "COc1ccc(N)cc1O"}, {"compound_id": 3211446, "pref_name": "ISOPROCARB", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC"}, {"compound_id": 3220313, "pref_name": "CIS-5-HYDROXY-A,A,4-TRIMETHYLCYCLOHEX-3-ENE-1-METHANOL", "inchikey": "OMDMTHRBGUBUCO-RKDXNWHRSA-N", "inchi": "InChI=1/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3", "smiles": "CC1=CC[C@H](C[C@H]1O)C(C)(C)O"}, {"compound_id": 3198014, "pref_name": "DPC (RING-OPEN-GUANIDIN)", "inchikey": "CNBRDCZVCDOUOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN2O/c1-11(6-12)5-7-2-3-8(9)10-4-7/h2-4,6H,5H2,1H3", "smiles": "CN(Cc1ccc(Cl)nc1)C=O"}, {"compound_id": 3212682, "pref_name": "1-[(2-METHYLPHENYL)AZO]-2-NAPHTHOL", "inchikey": "BQFCCCIRTOLPEF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N2O/c1-12-6-2-5-9-15(12)18-19-17-14-8-4-3-7-13(14)10-11-16(17)20/h2-11,20H,1H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC=3C=CC=CC3C"}, {"compound_id": 3242963, "pref_name": "1-BUTANETHIOL, 3-METHYL-", "inchikey": "GIJGXNFNUUFEGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3", "smiles": "CC(C)CCS"}, {"compound_id": 3224531, "pref_name": "SODIUM 5-[[4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-8-(PHENYLAZO)NAPHTHALENE-2-SULPHONATE", "inchikey": "CSKWNZZECZMRIJ-UHFFFAOYSA-M", "inchi": "InChI=1/C26H25N5O5S.Na/c32-16-14-31(15-17-33)21-8-6-20(7-9-21)28-29-25-12-13-26(30-27-19-4-2-1-3-5-19)24-18-22(37(34,35)36)10-11-23(24)25;/h1-13,18,32-33H,14-17H2,(H,34,35,36);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(C=C3)N(CCO)CCO)=CC=C(N=NC=4C=CC=CC4)C2C1"}, {"compound_id": 3211897, "pref_name": "DISODIUM 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-4-[[4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]ANTHRACENE-2-SULPHONATE", "inchikey": "JALBGZPFNQMHSM-UHFFFAOYSA-L", "inchi": "InChI=1/C22H18N2O11S3.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-4-2-1-3-14(15)21(18)25)24-12-5-7-13(8-6-12)36(27,28)10-9-35-38(32,33)34;;/h1-8,11,24H,9-10,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-]"}, {"compound_id": 3206866, "pref_name": "1-(TERT-DODECYLTHIO)-2-PROPANOL", "inchikey": "XROXSXGRRMHJFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32OS/c1-14(16)13-17-12-10-8-6-5-7-9-11-15(2,3)4/h14,16H,5-13H2,1-4H3", "smiles": "CC(O)CSCCCCCCCCC(C)(C)C"}, {"compound_id": 3234531, "pref_name": "2-CYCLOPENTEN-1-ONE, 2-METHYL-3-PENTYL-", "inchikey": "NEZHCMOOOIHCJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h3-8H2,1-2H3", "smiles": "CCCCCC1=C(C)C(=O)CC1"}, {"compound_id": 3205626, "pref_name": "[2-(2-METHYLBUTOXY)ETHYL]BENZENE", "inchikey": "SEICEBVLIVBNTL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-3-12(2)11-14-10-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3", "smiles": "O(CCC=1C=CC=CC1)CC(C)CC"}, {"compound_id": 3250802, "pref_name": "1,3-OCTADIENE", "inchikey": "QTYUSOHYEPOHLV-FNORWQNLSA-N", "inchi": "InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+", "smiles": "CCCCC=CC=C"}, {"compound_id": 3207837, "pref_name": "BENZENE, 1-ETHENYL-3-ETHYL-", "inchikey": "XHUZSRRCICJJCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-3-9-6-5-7-10(4-2)8-9/h3,5-8H,1,4H2,2H3", "smiles": "CCc1cc(C=C)ccc1"}, {"compound_id": 3439105, "pref_name": "N-[(4-CHLOROPHENYL)SULFONYL]-3-(2,4-DIMETHOXYPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-CARBOXAMIDE", "inchikey": "NXNWKTFITYRQQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22ClN3O5S/c1-32-18-10-13-20(22(14-18)33-2)23-21(16-6-4-3-5-7-16)15-28(26-23)24(29)27-34(30,31)19-11-8-17(25)9-12-19/h3-14,21H,15H2,1-2H3,(H,27,29)", "smiles": "COc1ccc(C2=NN(CC2c3ccccc3)C(=O)NS(=O)(=O)c4ccc(Cl)cc4)c(OC)c1"}, {"compound_id": 3458375, "pref_name": "4-[6-(4-METHYLPHENYL)-3-PHENYL-4-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "ARQWHOVDVKTXKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19F3N4O2S/c1-16-7-9-17(10-8-16)22-15-21(26(27,28)29)23-24(18-5-3-2-4-6-18)32-33(25(23)31-22)19-11-13-20(14-12-19)36(30,34)35/h2-15H,1H3,(H2,30,34,35)", "smiles": "Cc1ccc(cc1)c2cc(c3c(nn(c4ccc(cc4)S(=O)(=O)N)c3n2)c5ccccc5)C(F)(F)F"}, {"compound_id": 3193953, "pref_name": "METHYL 5-CHLOROANTHRANILATE", "inchikey": "IGHVUURTQGBABT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3", "smiles": "COC(=O)c1c(N)ccc(Cl)c1"}, {"compound_id": 3194210, "pref_name": "2,6-DICHLOROTOLUENE", "inchikey": "DMEDNTFWIHCBRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3", "smiles": "Cc1c(Cl)cccc1Cl"}, {"compound_id": 2321441, "pref_name": "ENARODUSTAT", "inchikey": "NALAUGMPMIVAOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)", "smiles": "O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12"}, {"compound_id": 2322148, "pref_name": "ERYTHROMYCIN ACISTRATE", "inchikey": "CVBHEIRZLPKMSH-SNWVVRALSA-N", "inchi": "InChI=1S/C39H69NO14/c1-15-27-39(11,47)32(43)21(4)29(42)19(2)17-37(9,46)34(54-36-31(51-25(8)41)26(40(12)13)16-20(3)49-36)22(5)30(23(6)35(45)52-27)53-28-18-38(10,48-14)33(44)24(7)50-28/h19-24,26-28,30-34,36,43-44,46-47H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,26+,27-,28+,30+,31-,32-,33+,34-,36+,37-,38-,39-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O"}, {"compound_id": 3226691, "pref_name": "GUANIDINE, N-NITRO-N'-(PHENYLMETHYL)-", "inchikey": "WCCBIXJPHUFQOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O2/c9-8(11-12(13)14)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)", "smiles": "NC(=NCc1ccccc1)N[N+](=O)[O-]"}, {"compound_id": 3226404, "pref_name": "1,4-DIMETHYLHEPTYLAMINE", "inchikey": "JHLSRARFRAZKEV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21N/c1-4-5-8(2)6-7-9(3)10/h8-9H,4-7,10H2,1-3H3", "smiles": "NC(C)CCC(C)CCC"}, {"compound_id": 3202643, "pref_name": "ETHYLGUANIDINIUM SULPHATE", "inchikey": "YAFKKDALCCJKSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9N3.H2O4S/c1-2-6-3(4)5;1-5(2,3)4/h2H2,1H3,(H4,4,5,6);(H2,1,2,3,4)", "smiles": "CC[NH2+]C(=N)N.CC[NH2+]C(=N)N.[O-]S(=O)(=O)[O-]"}, {"compound_id": 3444610, "pref_name": "(+/-)1-(2-(2,3-DICHLOROPHENOXY)PROPYL)-4-METHYLPIPERAZINE DIOXALATE", "inchikey": "QDANQIVSTAQDAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20Cl2N2O.C2H2O4/c1-11(10-18-8-6-17(2)7-9-18)19-13-5-3-4-12(15)14(13)16;3-1(4)2(5)6/h3-5,11H,6-10H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CC(CN1CCN(C)CC1)Oc2cccc(Cl)c2Cl.OC(=O)C(=O)O"}, {"compound_id": 3435719, "pref_name": "2-(1-(2,5-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)ALLYLIDENE)-N-(4-FLUOROPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "PRNLIMWXVQDWBJ-CGGXSEMNSA-N", "inchi": "InChI=1S/C22H18FN3O4/c23-15-4-6-16(7-5-15)24-22(30)26-25-20(19-13-18(28)10-12-21(19)29)11-3-14-1-8-17(27)9-2-14/h1-13,27-29H,(H2,24,26,30)/b11-3+,25-20+", "smiles": "Oc1ccc(\\C=C\\C(=N/NC(=O)Nc2ccc(F)cc2)\\c3cc(O)ccc3O)cc1"}, {"compound_id": 3452413, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-ETHYL-N,9A,11A-TRIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "RCMKEEXQROBWJI-NGRIMYGSSA-N", "inchi": "InChI=1S/C22H34N2O2/c1-5-24(4)20(26)18-7-6-16-15-13-23-19-12-14(25)8-10-22(19,3)17(15)9-11-21(16,18)2/h12,15-18,23H,5-11,13H2,1-4H3/t15-,16-,17-,18+,21-,22+/m0/s1", "smiles": "CCN(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3231165, "pref_name": "O-\u00df-D-FRUCTOFURANOSYL-(1?6)-\u00df-D-FRUCTOFURANOSYL-A-D-GLUCOPYRANOSIDE", "inchikey": "HQFMTRMPFIZQJF-MBBOGVHQSA-N", "inchi": "InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16?,17-,18+/m1/s1", "smiles": "OC[C@H]1O[C@@](CO)(OC[C@H]2OC(O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3209154, "pref_name": "1,8-PYRENEDIAMINE", "inchikey": "BLYOXQBERINFDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H,17-18H2", "smiles": "c4cc2ccc1ccc(N)c3c1c2c(cc3)c4N"}, {"compound_id": 3224517, "pref_name": "SODIUM (Z)-OCTADEC-9-ENE-1-SULPHONATE", "inchikey": "HDRLZNWDSGYGBZ-KVVVOXFISA-M", "inchi": "InChI=1/C18H36O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCC=C/CCCCCCCCS(=O)(=O)[O-]"}, {"compound_id": 3215628, "pref_name": "M-AMINOPHENYLBORONIC ACID", "inchikey": "JMZFEHDNIAQMNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2", "smiles": "Nc1cccc(B(O)O)c1"}, {"compound_id": 3219585, "pref_name": "AGN-PC-0BUZ7K", "inchikey": "VLJORLCVOAUUKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27NO2/c1-5-6-7-8-13-10-16(19-4)14(9-12(2)17)11-15(13)18-3/h10-12H,5-9,17H2,1-4H3", "smiles": "CCCCCC1=CC(=C(C=C1OC)CC(C)N)OC"}, {"compound_id": 3231813, "pref_name": "[6R-(6A,7\u00df)]-3-METHYL-8-OXO-7-(PHENYLACETAMIDO)-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID 5-OXIDE", "inchikey": "PHIMLNXVWFHTLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16N2O5S/c1-9-8-24(23)15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)", "smiles": "O=C(O)C1=C(C)CS(=O)C2N1C(=O)C2NC(=O)CC=3C=CC=CC3"}, {"compound_id": 3437437, "pref_name": "METHYL 3-PHENYL-2-({2-[4-(2-METHYLPROPYL)PHENYL]PROPANOYL}AMINO)PROPANOATE", "inchikey": "JPCUFXFWQORZPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO3/c1-16(2)14-19-10-12-20(13-11-19)17(3)22(25)24-21(23(26)27-4)15-18-8-6-5-7-9-18/h5-13,16-17,21H,14-15H2,1-4H3,(H,24,25)", "smiles": "COC(=O)C(Cc1ccccc1)NC(=O)C(C)c2ccc(CC(C)C)cc2"}, {"compound_id": 3245031, "pref_name": "2,3-DI(ACETYLOXY)-4-ANILINO-1-[1,2-DI(ACETYLOXY)ETHYL]-4-OXOBUTYL ACETATE", "inchikey": "UOVCYSVLSRDMIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO11/c1-12(24)30-11-18(31-13(2)25)19(32-14(3)26)20(33-15(4)27)21(34-16(5)28)22(29)23-17-9-7-6-8-10-17/h6-10,18-21H,11H2,1-5H3,(H,23,29)", "smiles": "CC(=O)OCC(C(C(C(C(=O)NC1=CC=CC=C1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C"}, {"compound_id": 3234131, "pref_name": "3,4-DIHYDRO-1H-1-BENZAZEPINE-2,5-DIONE", "inchikey": "VDTXDALRBZEUFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c12-9-5-6-10(13)11-8-4-2-1-3-7(8)9/h1-4H,5-6H2,(H,11,13)", "smiles": "N1C(CCC(C2=C1C=CC=C2)=O)=O"}, {"compound_id": 2126217, "pref_name": "CETIRIZINE", "inchikey": "ZKLPARSLTMPFCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)", "smiles": "O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1"}, {"compound_id": 3430500, "pref_name": "MAYTENOIC ACID", "inchikey": "WHWHDGKOSUKYOV-GDXNDQEESA-N", "inchi": "InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26+,27+,28-,29+,30-/m0/s1", "smiles": "C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)O"}, {"compound_id": 3257330, "pref_name": "ACETAMIDE, N-(2-CHLORO-5-NITROPHENYL)-", "inchikey": "BUZMXMGVGWIAJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClN2O3/c1-5(12)10-8-4-6(11(13)14)2-3-7(8)9/h2-4H,1H3,(H,10,12)", "smiles": "CC(=O)Nc1c(Cl)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 2320478, "pref_name": "PHYSOSTIGMINE SULFATE", "inchikey": "YYBNDIVPHIWTPK-KYJQVDHRSA-N", "inchi": "InChI=1S/2C15H21N3O2.H2O4S/c2*1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;1-5(2,3)4/h2*5-6,9,13H,7-8H2,1-4H3,(H,16,19);(H2,1,2,3,4)/t2*13-,15+;/m11./s1", "smiles": "CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=S(=O)(O)O"}, {"compound_id": 3193020, "pref_name": "MENTHYL PROPIONATE", "inchikey": "PELLUIPPBKHUAB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3", "smiles": "O=C(OC1CC(C)CCC1C(C)C)CC"}, {"compound_id": 3458956, "pref_name": "{4-[3-(4-CHLORO-PHENYL)-2-(4-CHLORO-PHENYLIMINO)-4-OXOTHIAZOLIDIN-5-YLIDENEMETHYL]-2-METHOXY-PHENOXY}-ACETIC ACID", "inchikey": "HUFBBLXEHLZQSQ-ASCZMWPCSA-N", "inchi": "InChI=1S/C25H18Cl2N2O5S/c1-33-21-12-15(2-11-20(21)34-14-23(30)31)13-22-24(32)29(19-9-5-17(27)6-10-19)25(35-22)28-18-7-3-16(26)4-8-18/h2-13H,14H2,1H3,(H,30,31)/b22-13+,28-25-", "smiles": "COc1cc(\\C=C/2\\S\\C(=N/c3ccc(Cl)cc3)\\N(C2=O)c4ccc(Cl)cc4)ccc1OCC(=O)O"}, {"compound_id": 3454961, "pref_name": "(1S,2S,5R)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)-5-ETHYLCYCLOPENTANOL", "inchikey": "UFFCRPUNHBSGJK-VYDXJSESSA-N", "inchi": "InChI=1S/C17H22ClN3O/c1-2-14-5-6-15(9-13-3-7-16(18)8-4-13)17(14,22)10-21-12-19-11-20-21/h3-4,7-8,11-12,14-15,22H,2,5-6,9-10H2,1H3/t14-,15+,17+/m1/s1", "smiles": "CC[C@@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn3cncn3"}, {"compound_id": 3447110, "pref_name": "HEPTAN-3-YL 2-(4-CHLORO-2-METHYLPHENOXY)ACETATE", "inchikey": "ICNSSSSHMLUWSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClO3/c1-4-6-7-14(5-2)20-16(18)11-19-15-9-8-13(17)10-12(15)3/h8-10,14H,4-7,11H2,1-3H3", "smiles": "CCCCC(CC)OC(=O)COc1ccc(Cl)cc1C"}, {"compound_id": 3248690, "pref_name": "1,3-DIMETHYLBUTYL CHLOROFORMATE", "inchikey": "DFDVWGPSPQCTBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13ClO2/c1-5(2)4-6(3)10-7(8)9/h5-6H,4H2,1-3H3", "smiles": "O=C(Cl)OC(C)CC(C)C"}, {"compound_id": 3242292, "pref_name": "ISONONANAMINE, N-ISONONYL-", "inchikey": "KHFRJOPGKUBZLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39N/c1-17(2)13-9-5-7-11-15-19-16-12-8-6-10-14-18(3)4/h17-19H,5-16H2,1-4H3", "smiles": "CC(C)CCCCCCNCCCCCCC(C)C"}, {"compound_id": 2125606, "pref_name": "VITAMIN A PALMITATE", "inchikey": "VYGQUTWHTHXGQB-FFHKNEKCSA-N", "inchi": "InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+", "smiles": "CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C"}, {"compound_id": 3455861, "pref_name": "(E)-2-(2-((6-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "LMWAVNXMLDBABP-ZVHZXABRSA-N", "inchi": "InChI=1S/C17H15ClF3N3O3/c1-22-16(25)14(24-26-2)11-6-4-3-5-10(11)9-27-13-8-7-12(15(18)23-13)17(19,20)21/h3-8H,9H2,1-2H3,(H,22,25)/b24-14+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(c(Cl)n2)C(F)(F)F"}, {"compound_id": 3454661, "pref_name": "METHYL 3-METHOXY-4-HYDROXY-BENZALMALONATE", "inchikey": "KKVBUYPWNGJLMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O6/c1-17-11-7-8(4-5-10(11)14)6-9(12(15)18-2)13(16)19-3/h4-7,14H,1-3H3", "smiles": "COC(=O)C(=Cc1ccc(O)c(OC)c1)C(=O)OC"}, {"compound_id": 3431159, "pref_name": "7-ACETOXYCOUMARIN", "inchikey": "MGZOXZPZHVOXQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O4/c1-7(12)14-9-4-2-8-3-5-11(13)15-10(8)6-9/h2-6H,1H3", "smiles": "CC(=O)Oc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3257334, "pref_name": "FURATHIOCARB", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3", "smiles": "CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C"}, {"compound_id": 3427514, "pref_name": "5H-2,3-DIMETHOXY-8,9-METHYLENEDIOXY-5-[2(N,NDIMETHYLAMINO)ETHYL]DIBENZO[C,H][1,6]NAPHTHYRIDIN-6-ONE ", "inchikey": "UVXCXZBZPFCAAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N3O5/c1-25(2)5-6-26-22-15-9-20-21(31-12-30-20)10-17(15)24-11-16(22)13-7-18(28-3)19(29-4)8-14(13)23(26)27/h7-11H,5-6,12H2,1-4H3", "smiles": "COc1cc2C(=O)N(CCN(C)C)c3c(cnc4cc5OCOc5cc34)c2cc1OC"}, {"compound_id": 3209023, "pref_name": "ACETAMIDE, N-[5-[BIS(2-METHOXYETHYL)AMINO]-2-[(2-CYANO-4-NITROPHENYL)AZO]PHENYL]-", "inchikey": "DMMDCPMHDXAIRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N6O5/c1-15(28)23-21-13-17(26(8-10-31-2)9-11-32-3)4-7-20(21)25-24-19-6-5-18(27(29)30)12-16(19)14-22/h4-7,12-13H,8-11H2,1-3H3,(H,23,28)", "smiles": "COCCN(CCOC)c1cc(NC(=O)C)c(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N"}, {"compound_id": 3203641, "pref_name": "ISOPSORALEN", "inchikey": "XDROKJSWHURZGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H", "smiles": "O=C1OC2=C(C=CC3=C2C=CO3)C=C1"}, {"compound_id": 3445332, "pref_name": "1-(1-(3-METHYL-4-(2-(PYRIDIN-3-YLMETHYLAMINO)ETHOXY)BENZOFURAN-2-YL)-1H-IMIDAZOL-2-YL)ETHANONE", "inchikey": "POBXCADMAVDRRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O3/c1-15-20-18(28-12-10-24-14-17-5-4-8-23-13-17)6-3-7-19(20)29-22(15)26-11-9-25-21(26)16(2)27/h3-9,11,13,24H,10,12,14H2,1-2H3", "smiles": "CC(=O)c1nccn1c2oc3cccc(OCCNCc4cccnc4)c3c2C"}, {"compound_id": 3240413, "pref_name": "N-(6,7-DIHYDRO-6-OXO-1H-PURIN-2-YL)ACETAMIDE", "inchikey": "MXSMRDDXWJSGMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14)", "smiles": "CC(=O)Nc1nc(=O)c2c([nH]1)nc[nH]2"}, {"compound_id": 3435433, "pref_name": "N-(4-CHLORO-2-(2-(4-FLUOROBENZYL)HYDRAZINECARBONYL)PHENYL)PIVALAMIDE", "inchikey": "BGOHIFGEKWFPAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClFN3O2/c1-19(2,3)18(26)23-16-9-6-13(20)10-15(16)17(25)24-22-11-12-4-7-14(21)8-5-12/h4-10,22H,11H2,1-3H3,(H,23,26)(H,24,25)", "smiles": "CC(C)(C)C(=O)Nc1ccc(Cl)cc1C(=O)NNCc2ccc(F)cc2"}, {"compound_id": 3439252, "pref_name": "(Z)-3-(6-CHLORO-2-METHYLPYRIMIDIN-4-YLIMINO)INDOLIN-2-ONE", "inchikey": "NXOASHZMJBCCBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN4O/c1-7-15-10(14)6-11(16-7)18-12-8-4-2-3-5-9(8)17-13(12)19/h2-6H,1H3,(H,15,16,17,18,19)", "smiles": "Cc1nc(Cl)cc(\\N=C\\2/C(=O)Nc3ccccc23)n1"}, {"compound_id": 3212637, "pref_name": "CARBONAZIDIC ACID, 1,1-DIMETHYLETHYL ESTER", "inchikey": "ISHLCKAQWKBMAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3O2/c1-5(2,3)10-4(9)7-8-6/h1-3H3", "smiles": "CC(C)(C)OC(=O)N=[N+]=[N-]"}, {"compound_id": 3458425, "pref_name": "1-((1H-INDAZOL-6-YL)METHYL)-4-BENZYL-5-HYDROXY-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "WOPZHLIQUJZXKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4O2/c32-26-24(15-20-9-5-2-6-10-20)29-27(33)31(25(26)14-12-19-7-3-1-4-8-19)18-21-11-13-22-17-28-30-23(22)16-21/h1-11,13,16-17,24-26,32H,12,14-15,18H2,(H,28,30)(H,29,33)", "smiles": "OC1C(Cc2ccccc2)NC(=O)N(Cc3ccc4cn[nH]c4c3)C1CCc5ccccc5"}, {"compound_id": 3444530, "pref_name": "ETHYL 4-(2-METHOXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "JARBZPDXVYXTSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3S/c1-4-20-14(18)12-9(2)16-15(21)17-13(12)10-7-5-6-8-11(10)19-3/h5-8,13H,4H2,1-3H3,(H2,16,17,21)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccccc2OC"}, {"compound_id": 3209858, "pref_name": "SODIUM2-[CYCLOHEXYL(1-OXOHEXADECYL)AMINO]ETHANESULPHONATE", "inchikey": "VOXBATAAGDVURT-UHFFFAOYSA-M", "inchi": "InChI=1/C24H47NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25(21-22-30(27,28)29)23-18-15-14-16-19-23;/h23H,2-22H2,1H3,(H,27,28,29);/q;+1/p-1/rC24H46NNaO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)25(21-22-31(28,29)30-26)23-18-15-14-16-19-23/h23H,2-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O[Na])C1CCCCC1"}, {"compound_id": 2127519, "pref_name": "NERAMEXANE", "inchikey": "OGZQTTHDGQBLBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3", "smiles": "CC1(C)CC(C)(C)CC(C)(N)C1"}, {"compound_id": 3192931, "pref_name": "1,3,5-TRIMETHYLCYCLOHEXANE", "inchikey": "ODNRTOSCFYDTKF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3", "smiles": "CC1CC(C)CC(C)C1"}, {"compound_id": 3216215, "pref_name": "METHANOL, (DIBUTYLAMINO)-", "inchikey": "JPMXTFALJXQHJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21NO/c1-3-5-7-10(9-11)8-6-4-2/h11H,3-9H2,1-2H3", "smiles": "CCCCN(CO)CCCC"}, {"compound_id": 3261668, "pref_name": "TRISODIUM 5-[[4-[[8-AMINO-7-[(4-AMINOPHENYL)AZO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]PHENYL]AZO]SALICYLATE", "inchikey": "XDBJGIVOWJUBRN-UHFFFAOYSA-K", "inchi": "InChI=1/C29H22N8O10S2.3Na/c30-15-1-3-16(4-2-15)33-36-26-22(48(42,43)44)11-14-12-23(49(45,46)47)27(28(39)24(14)25(26)31)37-34-18-7-5-17(6-8-18)32-35-19-9-10-21(38)20(13-19)29(40)41;;;/h1-13,38-39H,30-31H2,(H,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(N=NC3=C(O)C=4C(C=C3S(=O)(=O)[O-])=CC(=C(N=NC5=CC=C(N)C=C5)C4N)S(=O)(=O)[O-])C=C2)=CC=C1O"}, {"compound_id": 3437120, "pref_name": "2-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(4-BROMOPHENYL)ACETAMIDE", "inchikey": "XHMGBJSMSZFINH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrN6O2S/c18-11-5-7-12(8-6-11)19-15(25)10-27-17-22-21-16(26-17)9-24-14-4-2-1-3-13(14)20-23-24/h1-8H,9-10H2,(H,19,25)", "smiles": "Brc1ccc(NC(=O)CSc2oc(Cn3nnc4ccccc34)nn2)cc1"}, {"compound_id": 2319342, "pref_name": "ENCENICLINE", "inchikey": "SSRDSYXGYPJKRR-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1", "smiles": "O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1"}, {"compound_id": 3209694, "pref_name": "6-HYDROXY-5-METHYL-2-[(5-METHYL-2-OXO-1,3-DIHYDROIMIDAZOL-4-YL)METHYL]-3,4-DIHYDROPYRIDO[4,3-B]INDOL-1-ONE", "inchikey": "JYPWLTMVUIKYGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O3/c1-9-11(19-17(24)18-9)8-21-7-6-12-14(16(21)23)10-4-3-5-13(22)15(10)20(12)2/h3-5,22H,6-8H2,1-2H3,(H2,18,19,24)", "smiles": "Cc1c(CN2CCc3c(c4cccc(c4n3C)O)C2=O)[nH]c(n1)O"}, {"compound_id": 3437906, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-3-(3-CHLOROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "VSSRLVHSGRBZHT-QNEJGDQOSA-N", "inchi": "InChI=1S/C28H24Cl2N4O2/c1-36-24-12-10-19(11-13-24)25-18-26(33-14-2-3-15-33)34(23-9-5-7-21(30)17-23)28(35)27(25)32-31-22-8-4-6-20(29)16-22/h4-13,16-18H,2-3,14-15H2,1H3/b32-31+", "smiles": "COc1ccc(cc1)C2=C(N=Nc3cccc(Cl)c3)C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3455067, "pref_name": "BENZOIC ACID(1S,2S,5S,6R,7R,8R,9R,12R)-6,8,12-TRIACETOXY-2-HYDROXY-2,10,10-TRIMETHYL-5-STYRYLOXY-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-7-YL ESTER", "inchikey": "LESSBBDHZMNQNS-SNYSUNAISA-N", "inchi": "InChI=1S/C35H40O11/c1-21(36)42-28-27-29(43-22(2)37)35(46-32(27,4)5)33(6,40)19-17-26(41-20-18-24-13-9-7-10-14-24)34(35,45-23(3)38)30(28)44-31(39)25-15-11-8-12-16-25/h7-16,18,20,26-30,40H,17,19H2,1-6H3/b20-18+/t26-,27+,28+,29+,30+,33-,34+,35-/m0/s1", "smiles": "CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]3(OC(=O)C)[C@H](CC[C@](C)(O)[C@]34OC(C)(C)[C@H]1[C@H]4OC(=O)C)O\\C=C\\c5ccccc5"}, {"compound_id": 3206984, "pref_name": "FENTRAZAMIDE METABOLITE SOLUTION", "inchikey": "NTLCSWYRVIMNEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN4O/c8-5-3-1-2-4-6(5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13)", "smiles": "ClC1=CC=CC=C1N1NN=NC1=O"}, {"compound_id": 3457449, "pref_name": "1-(3-METHYLPHENYL)-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "SCIGOSUVIGCEMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N7O2S/c1-14-4-2-6-16(10-14)27-22(31)28-17-7-8-19-18(11-17)21(26-13-25-19)33-23-30-29-20(32-23)15-5-3-9-24-12-15/h2-13H,1H3,(H2,27,28,31)", "smiles": "Cc1cccc(NC(=O)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2)c1"}, {"compound_id": 3440956, "pref_name": "6-FLUORO-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]-TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "NAUZEITVYBKMRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11FN4O/c1-12-5-9(16-11(17-12)15-6-14)7-3-2-4-8(13)10(7)18-12/h2-4,9H,5H2,1H3,(H2,15,16,17)", "smiles": "CC12CC(N\\C(=N\\C#N)\\N1)c3cccc(F)c3O2"}, {"compound_id": 3238975, "pref_name": "CARBAMODITHIOIC ACID, DIMETHYL-, (DIMETHYLAMINO)METHYL ESTER", "inchikey": "WGPLCRLRYUGWKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2S2/c1-7(2)5-10-6(9)8(3)4/h5H2,1-4H3", "smiles": "CN(C)CSC(=S)N(C)C"}, {"compound_id": 3198099, "pref_name": "ANTHRONE", "inchikey": "RJGDLRCDCYRQOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2", "smiles": "O=C1C2=CC=CC=C2CC2=CC=CC=C12"}, {"compound_id": 3458165, "pref_name": "3,5-DIAMINO-1-(4''-CHLOROPHENYL)-4-(4'-FLUOROPHENYLAZO)PYRAZOLE", "inchikey": "IYSVGQYUWQIVNQ-QZQOTICOSA-N", "inchi": "InChI=1S/C15H12ClFN6/c16-9-1-7-12(8-2-9)23-15(19)13(14(18)22-23)21-20-11-5-3-10(17)4-6-11/h1-8H,19H2,(H2,18,22)/b21-20+", "smiles": "Nc1nn(c(N)c1N=Nc2ccc(F)cc2)c3ccc(Cl)cc3"}, {"compound_id": 3199596, "pref_name": "1,3,9-TRICHLORODIBENZO-P-DIOXIN", "inchikey": "DGDADRUTFAIIQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O2/c13-6-4-8(15)12-10(5-6)16-9-3-1-2-7(14)11(9)17-12/h1-5H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C=CC=C3OC2=C1"}, {"compound_id": 3250214, "pref_name": "2-ETHYLAZIRIDINE", "inchikey": "CSWPOLMVXVBCSV-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H9N/c1-2-4-3-5-4/h4-5H,2-3H2,1H3/t4-/m1/s1", "smiles": "CCC1CN1"}, {"compound_id": 3205420, "pref_name": "1,1,3,3-TETRAMETHYL-2-THIOUREA", "inchikey": "MNOILHPDHOHILI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3", "smiles": "CN(C)C(=S)N(C)C"}, {"compound_id": 3260389, "pref_name": "BROBACTAM", "inchikey": "DAVPSCAAXXVSFU-ALEPSDHESA-N", "inchi": "InChI=1S/C8H10BrNO3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](Br)C(=O)N2[C@H]1C(=O)O"}, {"compound_id": 3206122, "pref_name": "N-[(1-METHYLPROPOXY)METHYL]ACRYLAMIDE", "inchikey": "HZHFGXGWJSRSHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO2/c1-4-7(3)11-6-9-8(10)5-2/h5,7H,2,4,6H2,1,3H3,(H,9,10)", "smiles": "O=C(C=C)NCOC(C)CC"}, {"compound_id": 3213563, "pref_name": "2H-PYRIDO(2,3-E)-1,3-OXAZINE-2,4(3H)-DIONE", "inchikey": "PAOWOJRQGBFDQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O3/c10-6-5-4(2-1-3-8-5)12-7(11)9-6/h1-3H,(H,9,10,11)", "smiles": "O=c1[nH]c(=O)c2c(o1)cccn2"}, {"compound_id": 3449617, "pref_name": "(S)-6-CHLORO-N2,N2-DIETHYL-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "MPEOPOSOAUMROE-NSHDSACASA-N", "inchi": "InChI=1S/C15H20ClN5/c1-4-21(5-2)15-19-13(16)18-14(20-15)17-11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3,(H,17,18,19,20)/t11-/m0/s1", "smiles": "CCN(CC)c1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1"}, {"compound_id": 3443661, "pref_name": "4-((3-AMINO-5-IMINO-1-PHENYL-1H-PYRAZOL-4-YLIDENE)METHYLAMINO)-N-(4,6-DIMETHYL-PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "GGTCZIJWLBPTBX-YCWTWADVSA-N", "inchi": "InChI=1S/C22H22N8O2S/c1-14-12-15(2)27-22(26-14)29-33(31,32)18-10-8-16(9-11-18)25-13-19-20(23)28-30(21(19)24)17-6-4-3-5-7-17/h3-13,24-25H,1-2H3,(H2,23,28)(H,26,27,29)/b19-13+,24-21?", "smiles": "Cc1cc(C)nc(NS(=O)(=O)c2ccc(N\\C=C\\3/C(=NN(C3=N)c4ccccc4)N)cc2)n1"}, {"compound_id": 3201262, "pref_name": "1-(2-PYRIDINYL)PIPERAZINE", "inchikey": "GZRKXKUVVPSREJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3/c1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-4,10H,5-8H2", "smiles": "C1CN(CCN1)c1ncccc1"}, {"compound_id": 3200647, "pref_name": "(9A,13A,14A)-3,17-DIMETHYLMORPHINAN DIHYDROGEN PHOSPHATE", "inchikey": "ODJHDWLIOUGPPA-URVXVIKDSA-N", "inchi": "InChI=1/C18H25N.H3O4P/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2;1-5(2,3)4/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3;(H3,1,2,3,4)", "smiles": "O=P(O)(O)O.C=1C=C2C(=CC1C)C34CCN(C)C(C2)C4CCCC3"}, {"compound_id": 3217135, "pref_name": "2-BROMOUNDECANOIC ACID", "inchikey": "NOLJPCPMOUBRJN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21BrO2/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10H,2-9H2,1H3,(H,13,14)", "smiles": "O=C(O)C(Br)CCCCCCCCC"}, {"compound_id": 3240053, "pref_name": "[(PHENYLMETHYL)IMINO]BIS(METHYLENE)]BISPHOSPHONIC ACID", "inchikey": "OWIOSXILXLIEGX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15NO6P2/c11-17(12,13)7-10(8-18(14,15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,11,12,13)(H2,14,15,16)", "smiles": "O=P(O)(O)CN(CC=1C=CC=CC1)CP(=O)(O)O"}, {"compound_id": 3233784, "pref_name": "4-AMINO-5-HYDROXY-3-[(4-NITROPHENYL)AZO]-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "HKJKONMZMPUGHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)", "smiles": "[O-][N+](=O)c1ccc(cc1)N=Nc2c(N)c4c(cc2S(O)(=O)=O)cc(c(N=Nc3ccccc3)c4O)S(O)(=O)=O"}, {"compound_id": 2322170, "pref_name": "INGENOL", "inchikey": "VEBVPUXQAPLADL-POYOOMFHSA-N", "inchi": "InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1", "smiles": "CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C"}, {"compound_id": 3211349, "pref_name": "1,2-BENZENEDIMETHANETHIOL, 4,5-DIMETHYL-", "inchikey": "NNGQXIUDFKIVKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14S2/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4,11-12H,5-6H2,1-2H3", "smiles": "Cc1cc(CS)c(CS)cc1C"}, {"compound_id": 3226359, "pref_name": "ETHYL 3-CHLORO-P-ANISATE", "inchikey": "HEKNQCPDISZPCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO3/c1-3-14-10(12)7-4-5-9(13-2)8(11)6-7/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)c1ccc(OC)c(Cl)c1"}, {"compound_id": 3248240, "pref_name": "2,2,3,3,4,4,5,5,6-NONAFLUORO-1,6-BIS(TRIFLUOROMETHYL)CYCLOHEXANESULFONYL FLUORIDE", "inchikey": "XLCQIAITJZQFTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F16O2S/c9-1(7(18,19)20)2(8(21,22)23,27(24,25)26)4(12,13)6(16,17)5(14,15)3(1,10)11", "smiles": "O=[S](C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)C(F)(F)F)(=O)F"}, {"compound_id": 3198419, "pref_name": "COBALT(2+) BIS(8-METHYLNONANOATE)", "inchikey": "LPUCXUOQRDYLGK-UHFFFAOYSA-L", "inchi": "InChI=1S/2C10H20O2.Co/c2*1-9(2)7-5-3-4-6-8-10(11)12;/h2*9H,3-8H2,1-2H3,(H,11,12);/q;;+2/p-2", "smiles": "[Co++].CC(C)CCCCCCC([O-])=O.CC(C)CCCCCCC([O-])=O"}, {"compound_id": 3213986, "pref_name": "3-HYDROXYPICOLINIC ACID", "inchikey": "BRARRAHGNDUELT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)", "smiles": "C1=CC(=C(N=C1)C(=O)O)O"}, {"compound_id": 3249073, "pref_name": "AMINOQUINOL", "inchikey": "CMLVHSVFSYNMGM-WYMLVPIESA-N", "inchi": "InChI=1S/C26H31Cl2N3/c1-4-31(5-2)16-8-9-19(3)29-26-18-22(14-12-20-10-6-7-11-24(20)28)30-25-17-21(27)13-15-23(25)26/h6-7,10-15,17-19H,4-5,8-9,16H2,1-3H3,(H,29,30)/b14-12+", "smiles": "CCN(CC)CCCC(C)Nc1cc(C=Cc2ccccc2Cl)nc3cc(Cl)ccc13"}, {"compound_id": 3203328, "pref_name": "(R)-3,7-DIMETHYL-1,6-OCTADIEN-3-OL", "inchikey": "CDOSHBSSFJOMGT-JTQLQIEISA-N", "inchi": "InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3", "smiles": "CC(=CCC[C@@](C)(O)C=C)C"}, {"compound_id": 3454101, "pref_name": "METHYL N,N-DIMETHYL-N'-TOSYLCARBAMIMIDATE", "inchikey": "KVBFFYXHWZSMOD-VAWYXSNFSA-N", "inchi": "InChI=1S/C11H16N2O3S/c1-9-5-7-10(8-6-9)17(14,15)12-11(16-4)13(2)3/h5-8H,1-4H3/b12-11+", "smiles": "CO\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(C)C"}, {"compound_id": 3451818, "pref_name": "1-PHENYL-4-[(2E)-3-[1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL]PROP-2-ENOYL]PIPERAZINE", "inchikey": "SEUKQAAZEVJXFG-VAWYXSNFSA-N", "inchi": "InChI=1S/C27H25N5O/c33-26(31-19-17-30(18-20-31)24-7-3-1-4-8-24)12-11-23-21-32(25-9-5-2-6-10-25)29-27(23)22-13-15-28-16-14-22/h1-16,21H,17-20H2/b12-11+", "smiles": "O=C(\\C=C\\c1cn(nc1c2ccncc2)c3ccccc3)N4CCN(CC4)c5ccccc5"}, {"compound_id": 3259946, "pref_name": "TESTOSTERONE KETOLAURATE", "inchikey": "LTGBMQYUNNUCHA-DQUDHZTESA-N", "inchi": "InChI=1/C31H48O4/c1-4-5-6-7-8-9-10-11-23(32)21-29(34)35-28-15-14-26-25-13-12-22-20-24(33)16-18-30(22,2)27(25)17-19-31(26,28)3/h20,25-28H,4-19,21H2,1-3H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)CC(=O)CCCCCCCCC"}, {"compound_id": 3248977, "pref_name": "3-[2-(PYRROLIDIN-1-YL)ETHOXY]-1,2-BENZISOTHIAZOLE", "inchikey": "HREWNDJVZGCYKC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2OS/c1-2-6-12-11(5-1)13(14-17-12)16-10-9-15-7-3-4-8-15/h1-2,5-6H,3-4,7-10H2", "smiles": "N=1SC=2C=CC=CC2C1OCCN3CCCC3"}, {"compound_id": 3252110, "pref_name": "ROSARAMICIN", "inchikey": "IUPCWCLVECYZRV-DIPWYQAOSA-N", "inchi": "InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/b12-10+/t17-,18-,19+,20?,21+,22+,24-,25?,27-,28-,29?,30+,31+/m1/s1", "smiles": "CCC1C(C2[C@@](O2)(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)CC=O)C)C)C"}, {"compound_id": 3257287, "pref_name": "1,2,3,4,4A,5,6,7-OCTAHYDRO-2,2,4A,7,7-PENTAMETHYL-1,8-NAPHTHYRIDINE", "inchikey": "OEOPGVPCZRQSMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2/c1-11(2)6-8-13(5)9-7-12(3,4)15-10(13)14-11/h6-9H2,1-5H3,(H,14,15)", "smiles": "CC1(C)CCC2(C)CCC(C)(C)N=C2N1"}, {"compound_id": 3255589, "pref_name": "2-BROMOUNDECANE", "inchikey": "HAMCEMQAQYUVRF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H23Br/c1-3-4-5-6-7-8-9-10-11(2)12/h11H,3-10H2,1-2H3", "smiles": "BrC(C)CCCCCCCCC"}, {"compound_id": 3202928, "pref_name": "2-[[[[2-METHYL-5-[[[4-[METHYL[(UNDECAFLUOROPENTYL)SULPHONYL]AMINO]BUTOXY]CARBONYL]AMINO]PHENYL]AMINO]CARBONYL]OXY]PROPYL METHACRYLATE", "inchikey": "VORMEUUFGOJQNI-UHFFFAOYSA-N", "inchi": "InChI=1/C26H30F11N3O8S/c1-14(2)19(41)47-13-16(4)48-21(43)39-18-12-17(9-8-15(18)3)38-20(42)46-11-7-6-10-40(5)49(44,45)26(36,37)24(31,32)22(27,28)23(29,30)25(33,34)35/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,38,42)(H,39,43)", "smiles": "O=C(OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC1=CC=C(C(=C1)NC(=O)OC(C)COC(=O)C(=C)C)C"}, {"compound_id": 3209752, "pref_name": "2-[3-(HEXYLTHIO)-1H-1,2,4-TRIAZOL-1-YL]-1-(2-HYDROXYPHENYL)ETHAN-1-ONE", "inchikey": "SUEDIJGRWGXHAD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H21N3O2S/c1-2-3-4-7-10-22-16-17-12-19(18-16)11-15(21)13-8-5-6-9-14(13)20/h5-6,8-9,12,20H,2-4,7,10-11H2,1H3", "smiles": "O=C(C=1C=CC=CC1O)CN2N=C(N=C2)SCCCCCC"}, {"compound_id": 3258175, "pref_name": "2-ISOPROPYL-5-METHYLPHENYL FORMATE", "inchikey": "IWAIRWGSZFYSES-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h4-8H,1-3H3", "smiles": "O=COc1cc(C)ccc1C(C)C"}, {"compound_id": 3445176, "pref_name": "6-(4-(4-(4-FLUOROPHENYL)PIPERAZIN-1-YL)BUTYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "BPSVYDJOFXAHIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24FN3O2S2/c21-15-3-5-16(6-4-15)23-11-9-22(10-12-23)7-1-2-8-24-19(25)17-18(20(24)26)28-14-13-27-17/h3-6H,1-2,7-14H2", "smiles": "Fc1ccc(cc1)N2CCN(CCCCN3C(=O)C4=C(SCCS4)C3=O)CC2"}, {"compound_id": 3239880, "pref_name": "TRIDECYL HYDROGEN SULFATE", "inchikey": "QTUIJRIDZOSXHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16/h2-13H2,1H3,(H,14,15,16)", "smiles": "[Na+].CCCCCCCCCCCCCO[S]([O-])(=O)=O"}, {"compound_id": 3193124, "pref_name": "2-BROMODODECANE", "inchikey": "GIUUCQVKMWBSRT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25Br/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12H,3-11H2,1-2H3", "smiles": "BrC(C)CCCCCCCCCC"}, {"compound_id": 3441820, "pref_name": "ETHYL 2-(3-(4-BROMOOXAZOL-5-YL)-1H-INDOL-1-YL)-2-OXOACETATE", "inchikey": "BLLVTPRZEXYWSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11BrN2O4/c1-2-21-15(20)14(19)18-7-10(12-13(16)17-8-22-12)9-5-3-4-6-11(9)18/h3-8H,2H2,1H3", "smiles": "CCOC(=O)C(=O)n1cc(c2ocnc2Br)c3ccccc13"}, {"compound_id": 3254072, "pref_name": "BENZENESULFONIC ACID, 2-[[ETHYL(3-METHYLPHENYL)AMINO]METHYL]-", "inchikey": "KJGKGAPEKFTEIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO3S/c1-3-17(15-9-6-7-13(2)11-15)12-14-8-4-5-10-16(14)21(18,19)20/h4-11H,3,12H2,1-2H3,(H,18,19,20)", "smiles": "CCN(Cc1c(cccc1)S(=O)(=O)O)c1cc(C)ccc1"}, {"compound_id": 3233651, "pref_name": "BENZONITRILE, 2-AMINO-3-CHLORO-5-NITRO-", "inchikey": "XVYNBLCPQVDRCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2", "smiles": "Nc1c(Cl)cc(cc1C#N)[N+](=O)[O-]"}, {"compound_id": 2123732, "pref_name": "DOCETAXEL", "inchikey": "ZDZOTLJHXYCWBA-VCVYQWHSSA-N", "inchi": "InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C"}, {"compound_id": 3259028, "pref_name": "5-SULPHO-O-ANISIC ACID", "inchikey": "FYTJTAFKCCEUIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O6S/c1-14-7-3-2-5(15(11,12)13)4-6(7)8(9)10/h2-4H,1H3,(H,9,10)(H,11,12,13)", "smiles": "COc1c(cc(cc1)S(=O)(=O)O)C(=O)O"}, {"compound_id": 3430293, "pref_name": "3-(DODECYLSULFONYL)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "JUVLUOYDHJEJIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H27F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-22(20,21)13-14(19)15(16,17)18/h2-13H2,1H3", "smiles": "CCCCCCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F"}, {"compound_id": 3457303, "pref_name": "2-(2-FLUOROETHOXY)-6-TRIFLUOROMETHYL-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "CVOZSYXWJHWARW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15F4N5O5S/c1-28-11-8-21-15(29-2)25-13(11)22-14(23-25)24-31(26,27)12-9(16(18,19)20)4-3-5-10(12)30-7-6-17/h3-5,8H,6-7H2,1-2H3,(H,23,24)", "smiles": "COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCCF)cccc3C(F)(F)F)nc12"}, {"compound_id": 3440291, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-(FURAN-2-YLMETHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "UPTIONOKSBCFPZ-SEYXRHQNSA-N", "inchi": "InChI=1S/C14H18N2O4S/c1-3-18-7-8-20-14(17)12(9-15)13(21-2)16-10-11-5-4-6-19-11/h4-6,16H,3,7-8,10H2,1-2H3/b13-12-", "smiles": "CCOCCOC(=O)\\C(=C(\\NCc1occc1)/SC)\\C#N"}, {"compound_id": 3429226, "pref_name": "4-(7-BROMO-NAPHTHALEN-2-YLMETHYL)-5-PIPERIDIN-4-YL-ISOXAZOL-3-OL ", "inchikey": "WGNYJQDNFDYMFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19BrN2O2/c20-16-4-3-13-2-1-12(9-15(13)11-16)10-17-18(24-22-19(17)23)14-5-7-21-8-6-14/h1-4,9,11,14,21H,5-8,10H2,(H,22,23)", "smiles": "Oc1noc(C2CCNCC2)c1Cc3ccc4ccc(Br)cc4c3"}, {"compound_id": 3209535, "pref_name": "PERILLIC ACID", "inchikey": "CDSMSBUVCWHORP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)", "smiles": "CC(=C)C1CCC(=CC1)C(=O)O"}, {"compound_id": 3441858, "pref_name": "6-ISOBUTYL-4-METHYL-2H-PYRAN-2-ONE", "inchikey": "UGRSXCWBFBZVEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-7(2)4-9-5-8(3)6-10(11)12-9/h5-7H,4H2,1-3H3", "smiles": "CC(C)CC1=CC(=CC(=O)O1)C"}, {"compound_id": 3457509, "pref_name": "4-(3,4-DICHLOROBENZYLIDENE)-1-(4-OXO-2-PHENYL-4HCHROMEN-6-YL)-2-PHENYL-1H-IMIDAZOL-5-ONE", "inchikey": "PCTORUNDGBFHRO-WGOQTCKBSA-N", "inchi": "InChI=1S/C31H18Cl2N2O3/c32-24-13-11-19(15-25(24)33)16-26-31(37)35(30(34-26)21-9-5-2-6-10-21)22-12-14-28-23(17-22)27(36)18-29(38-28)20-7-3-1-4-8-20/h1-18H/b26-16+", "smiles": "Clc1ccc(\\C=C/2\\N=C(N(C2=O)c3ccc4OC(=CC(=O)c4c3)c5ccccc5)c6ccccc6)cc1Cl"}, {"compound_id": 3200080, "pref_name": "1-[[3-METHYL-4-[(3-METHYLPHENYL)AZO]PHENYL]AZO]-2-NAPHTHOL", "inchikey": "NHXXLZBKTKNTEF-UHFFFAOYSA-N", "inchi": "InChI=1/C24H20N4O/c1-16-6-5-8-19(14-16)25-27-22-12-11-20(15-17(22)2)26-28-24-21-9-4-3-7-18(21)10-13-23(24)29/h3-15,29H,1-2H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=CC=C(N=NC4=CC=CC(=C4)C)C(=C3)C"}, {"compound_id": 3244919, "pref_name": "MORPHOLINE, 4-(1-METHYLETHYL)-", "inchikey": "XLZMWNWNBXSZKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO/c1-7(2)8-3-5-9-6-4-8/h7H,3-6H2,1-2H3", "smiles": "CC(C)N1CCOCC1"}, {"compound_id": 3199170, "pref_name": "1,?-CYCLOHEXADIENE-1-ETHANOL, 4-(1-METHYLETHYL)-, FORMATE", "inchikey": "VQKSHQQZPYHYOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-10(2)12-5-3-11(4-6-12)7-8-14-9-13/h3,6,9-10H,4-5,7-8H2,1-2H3", "smiles": "CC(C)C1=CCC(CCOC=O)=CC1"}, {"compound_id": 3218820, "pref_name": "4,9-DIOXO-3,5,10-TRIOXA-8-AZATRIDEC-12-EN-1-YL METHACRYLATE", "inchikey": "KVWLRDVRAFLQPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO7/c1-4-6-19-12(16)14-5-7-20-13(17)21-9-8-18-11(15)10(2)3/h4H,1-2,5-9H2,3H3,(H,14,16)", "smiles": "CC(=C)C(=O)OCCOC(=O)OCCNC(=O)OCC=C"}, {"compound_id": 3206975, "pref_name": "6,9,10-TRIMETHYLUNDECA-3,5,9-TRIEN-2-ONE", "inchikey": "GCTRVODCXLJJRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-11(2)13(4)10-9-12(3)7-6-8-14(5)15/h6-8H,9-10H2,1-5H3", "smiles": "CC(C)=C(C)CCC(C)=CC=CC(C)=O"}, {"compound_id": 3457348, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-3-BROMOBENZENE SULFONAMIDE", "inchikey": "IGSJTPRUSMLHQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23BrFN3O5S/c23-15-2-1-3-19(14-15)33(30,31)26-17-8-10-22(11-9-17)20(28)27(21(29)25-22)12-13-32-18-6-4-16(24)5-7-18/h1-7,14,17,26H,8-13H2,(H,25,29)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NS(=O)(=O)c4cccc(Br)c4)C2=O)cc1"}, {"compound_id": 3196055, "pref_name": "11-HETE", "inchikey": "GCZRCCHPLVMMJE-RLZWZWKOSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+", "smiles": "CCCCC/C=CC=CC(C/C=CC/C=CCCCC(=O)O)O"}, {"compound_id": 3219618, "pref_name": "SODIUM 2-ETHYLHEXYL (2-ETHYLHEXYL)(2-SULPHONATOETHYL)CARBAMATE", "inchikey": "JBBYIYGBKJORCG-UHFFFAOYSA-M", "inchi": "InChI=1/C19H39NO5S.Na/c1-5-9-11-17(7-3)15-20(13-14-26(22,23)24)19(21)25-16-18(8-4)12-10-6-2;/h17-18H,5-16H2,1-4H3,(H,22,23,24);/q;+1/p-1", "smiles": "[Na+].O=C(OCC(CC)CCCC)N(CCS(=O)(=O)[O-])CC(CC)CCCC"}, {"compound_id": 3442100, "pref_name": "(E)-METHYL 2-(2-(((Z)-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)(METHYLAMINO)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "CYEWQNYGDQDWTF-STBIYBPSSA-N", "inchi": "InChI=1S/C21H19F6N3O4/c1-28-18(13-8-14(20(22,23)24)10-15(9-13)21(25,26)27)30-34-11-12-6-4-5-7-16(12)17(29-33-3)19(31)32-2/h4-10H,11H2,1-3H3,(H,28,30)/b29-17+", "smiles": "CN\\C(=N/OCc1ccccc1\\C(=N/OC)\\C(=O)OC)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3262419, "pref_name": "DIOCTYL SULPHITE", "inchikey": "KTSKBTNGZJPRPD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34O3S/c1-3-5-7-9-11-13-15-18-20(17)19-16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "O=S(OCCCCCCCC)OCCCCCCCC"}, {"compound_id": 3242994, "pref_name": "1-(4-METHYL-1H-INDOL-3-YL)BUTAN-2-AMINE", "inchikey": "XKHCIOVNXOVPIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2/c1-3-11(14)7-10-8-15-12-6-4-5-9(2)13(10)12/h4-6,8,11,15H,3,7,14H2,1-2H3", "smiles": "CCC(CC1=CNC2=CC=CC(=C21)C)N"}, {"compound_id": 3204854, "pref_name": "PERFLUOROCYCLOOCTANE", "inchikey": "BCLLRNVMLZXSMM-UHFFFAOYSA-N", "smiles": "C1(C(C(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3254716, "pref_name": "(R)-3,5,6-TRIHYDROXY-4,6-BIS(3-METHYLBUT-2-ENYL)-2-(3-METHYL-2-OXOBUTYL)CYCLOHEXA-2,4-DIEN-1-ONE, LEAD SALT", "inchikey": "VYUAIOLDAJUWKU-ZMBIFBSDSA-N", "inchi": "InChI=1/C21H30O5.Pb.2H/c1-12(2)7-8-15-18(23)16(11-17(22)14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;;;/h7,9,14,23-24,26H,8,10-11H2,1-6H3;;;/q;+4;;/rC21H30O5.H2Pb/c1-12(2)7-8-15-18(23)16(11-17(22)14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;/h7,9,14,23-24,26H,8,10-11H2,1-6H3;1H2/q;+4", "smiles": "[Pb].O=C1C(=C(O)C(=C(O)C1(O)CC=C(C)C)CC=C(C)C)CC(=O)C(C)C"}, {"compound_id": 3247758, "pref_name": "2,2'-DITHIODIBENZOYL CHLORIDE", "inchikey": "DSFZYLCRXIWFFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2O2S2/c15-13(17)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(16)18/h1-8H", "smiles": "ClC(=O)c1ccccc1SSc1c(cccc1)C(=O)Cl"}, {"compound_id": 3250285, "pref_name": "IODOMETHYL (2S-CIS)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLATE 4,4-DIOXIDE", "inchikey": "OLTVXWRKDHZFFR-RQJHMYQMSA-N", "inchi": "InChI=1S/C9H12INO5S/c1-9(2)7(8(13)16-4-10)11-5(12)3-6(11)17(9,14)15/h6-7H,3-4H2,1-2H3/t6-,7-/m1/s1", "smiles": "CC1(C)C(N2C(CC2=O)S1(=O)=O)C(=O)OCI"}, {"compound_id": 3198834, "pref_name": "1-AMINO-4-(CYCLOHEXYLAMINO)-2-(2-HYDROXYETHOXY)ANTHRAQUINONE", "inchikey": "YOHDUQBXKPGDFU-UHFFFAOYSA-N", "inchi": "InChI=1/C22H24N2O4/c23-20-17(28-11-10-25)12-16(24-13-6-2-1-3-7-13)18-19(20)22(27)15-9-5-4-8-14(15)21(18)26/h4-5,8-9,12-13,24-25H,1-3,6-7,10-11,23H2", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC(OCCO)=C(N)C13)NC4CCCCC4"}, {"compound_id": 3227495, "pref_name": "O-METHYLBENZOIN", "inchikey": "BQZJOQXSCSZQPS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O2/c1-17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,15H,1H3", "smiles": "O=C(C=1C=CC=CC1)C(OC)C=2C=CC=CC2"}, {"compound_id": 3226630, "pref_name": "VINYLXYLENE", "inchikey": "HLOUDBQOEJSUPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-4-10-7-5-6-8(2)9(10)3/h4-7H,1H2,2-3H3", "smiles": "Cc1cccc(C=C)c1C"}, {"compound_id": 3450380, "pref_name": "3-(2-CHLOROPYRIDIN-4-YL)-3-(2,4-DIMETHYLPHENYL)-N-(4-HYDROXYPHENETHYL)ACRYLAMIDE", "inchikey": "YYRFKXCUQCXXBK-PXLXIMEGSA-N", "inchi": "InChI=1S/C24H23ClN2O2/c1-16-3-8-21(17(2)13-16)22(19-10-12-26-23(25)14-19)15-24(29)27-11-9-18-4-6-20(28)7-5-18/h3-8,10,12-15,28H,9,11H2,1-2H3,(H,27,29)/b22-15+", "smiles": "Cc1ccc(\\C(=C\\C(=O)NCCc2ccc(O)cc2)\\c3ccnc(Cl)c3)c(C)c1"}, {"compound_id": 3441266, "pref_name": "3-(ALLYLOXY)-2-(4-BROMO-2-FLUORO-5-HYDROXYPHENYL)-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "CKWHNDPTTWRRCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17BrFNO3/c1-2-7-23-17-11-6-4-3-5-10(11)16(22)20(17)14-9-15(21)12(18)8-13(14)19/h2,8-9,17,21H,1,3-7H2", "smiles": "Oc1cc(N2C(OCC=C)C3=C(CCCC3)C2=O)c(F)cc1Br"}, {"compound_id": 3436708, "pref_name": "(2-(4-CHLOROPHENYL)ETHYLIDENE)HYDRAZINE", "inchikey": "OSLOJPNIKXNOBN-IZZDOVSWSA-N", "inchi": "InChI=1S/C8H9ClN2/c9-8-3-1-7(2-4-8)5-6-11-10/h1-4,6H,5,10H2/b11-6+", "smiles": "N\\N=C\\Cc1ccc(Cl)cc1"}, {"compound_id": 3229099, "pref_name": "50-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-HEXADECAOXAPENTACONTYL NONANOATE", "inchikey": "SZGAQZWXSCSIHS-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3194678, "pref_name": "2-METHYL-4-(1,1-DIMETHYLETHYL)-6-(1-METHYL-PENTADECYL)PHENOL", "inchikey": "LALMYSXJJWCRDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H48O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)25-21-24(27(4,5)6)20-23(3)26(25)28/h20-22,28H,7-19H2,1-6H3", "smiles": "CCCCCCCCCCCCCCC(C)c1cc(cc(C)c1O)C(C)(C)C"}, {"compound_id": 3440032, "pref_name": "1-(4-(1-ACETYL-5-(3-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-4-AMINO-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "LRNHXIDRBXJCQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN6O2/c1-12-23-27(20(29)25(12)22)17-8-6-14(7-9-17)18-11-19(26(24-18)13(2)28)15-4-3-5-16(21)10-15/h3-10,19H,11,22H2,1-2H3", "smiles": "CC(=O)N1N=C(CC1c2cccc(Cl)c2)c3ccc(cc3)N4N=C(C)N(N)C4=O"}, {"compound_id": 3258694, "pref_name": "2(3H)-FURANONE, 3-DODECYLDIHYDRO-", "inchikey": "CKVQBYJDENROIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-18-16(15)17/h15H,2-14H2,1H3", "smiles": "CCCCCCCCCCCCC1CCOC1=O"}, {"compound_id": 3229991, "pref_name": "BIS(2-ETHYLHEXAN-1-OLATO)BIS(PENTANE-2,4-DIONATO-O,O)TITANIUM", "inchikey": "MYARBDGPDMLDNT-UHFFFAOYSA-N", "inchi": "InChI=1/2C8H17O.2C5H7O2.Ti/c2*1-3-5-6-8(4-2)7-9;2*1-4(6)3-5(2)7;/h2*8H,3-7H2,1-2H3;2*3H,1-2H3;/q4*-1;+4", "smiles": "[Ti+4].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CCCCC(CC)C[O-].CCCCC(CC)C[O-]"}, {"compound_id": 3427178, "pref_name": "5-(4-(3-(4-(4-CHLOROPHENOXY)-2-PROPYLPHENOXY)PROPOXY)PHENYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "IFTRHBWQNKERFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26ClNO5S/c1-2-4-19-17-23(34-22-11-7-20(28)8-12-22)13-14-24(19)33-16-3-15-32-21-9-5-18(6-10-21)25-26(30)29-27(31)35-25/h5-14,17,25H,2-4,15-16H2,1H3,(H,29,30,31)", "smiles": "CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 3427122, "pref_name": "BENZYL 5-FORMYL-3,4-DIMETHYL-1H-PYRROLE-2-CARBOXYLATE", "inchikey": "UOKPIJWFKFLVMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3/c1-10-11(2)14(16-13(10)8-17)15(18)19-9-12-6-4-3-5-7-12/h3-8,16H,9H2,1-2H3", "smiles": "Cc1c(C)c([nH]c1C=O)C(=O)OCc2ccccc2"}, {"compound_id": 3258584, "pref_name": "GLUCOSE 6-(DISODIUM PHOSPHATE)", "inchikey": "VQLXCAHGUGIEEL-UHFFFAOYSA-L", "inchi": "InChI=1/C6H13O9P.2Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;/h1,3-6,8-11H,2H2,(H2,12,13,14);;/q;2*+1/p-2/rC6H11Na2O9P/c7-16-18(14,17-8)15-2-4(11)6(13)5(12)3(10)1-9/h1,3-6,10-13H,2H2", "smiles": "OC(COP(=O)(O[Na])O[Na])C(O)C(O)C(O)C=O"}, {"compound_id": 3243150, "pref_name": "4-ETHYLBENZOYL CHLORIDE", "inchikey": "AVTLLLZVYYPGFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3", "smiles": "CCc1ccc(cc1)C(=O)Cl"}, {"compound_id": 2324962, "pref_name": "ZALUNFIBAN", "inchikey": "LTVKZVGAALCRFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N8O2S/c17-7-13(25)20-11-5-10(8-19-9-11)15-22-24-14(26)6-12(21-16(24)27-15)23-3-1-18-2-4-23/h5-6,8-9,18H,1-4,7,17H2,(H,20,25)", "smiles": "NCC(=O)Nc1cncc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1"}, {"compound_id": 3233567, "pref_name": "LACTIC ACID, IRON SALT", "inchikey": "YNVZDODIHZTHOZ-UHFFFAOYSA-K", "inchi": "InChI=1S/3C3H6O3.Fe/c3*1-2(4)3(5)6;/h3*2,4H,1H3,(H,5,6);/q;;;+3/p-3", "smiles": "[Fe+3].CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O"}, {"compound_id": 3255682, "pref_name": "TALSUPRAM", "inchikey": "FKHYYOUFMJBLAF-FQEVSTJZSA-N", "inchi": "InChI=1S/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3/t20-/m0/s1", "smiles": "CNCCC[C@@]1(c2ccccc2)SC(C)(C)c2ccccc21"}, {"compound_id": 2324227, "pref_name": "DIANHYDROGALACTITOL", "inchikey": "AAFJXZWCNVJTMK-GUCUJZIJSA-N", "inchi": "InChI=1S/C6H10O4/c7-5(3-1-9-3)6(8)4-2-10-4/h3-8H,1-2H2/t3-,4+,5+,6-", "smiles": "O[C@H]([C@H](O)[C@@H]1CO1)[C@H]1CO1"}, {"compound_id": 3205915, "pref_name": "7-CHLORO-8-QUINOLINOL", "inchikey": "RMJFNYXBFISIET-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO/c10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-5,12H", "smiles": "Oc1c(Cl)ccc2c1nccc2"}, {"compound_id": 3251072, "pref_name": "HEXANE, 1,1'-THIOBIS-", "inchikey": "LHNRHYOMDUJLLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCSCCCCCC"}, {"compound_id": 3198828, "pref_name": "DIISOOCTYL PHTHALATE", "inchikey": "IJFPVINAQGWBRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3", "smiles": "CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C"}, {"compound_id": 3442760, "pref_name": "2-(4-CHLOROSTYRYL)-3-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "ATFVGQWWGXVLCF-NTCAYCPXSA-N", "inchi": "InChI=1S/C24H15ClN4O2/c25-18-13-10-16(11-14-18)12-15-21-26-20-9-5-4-8-19(20)23(30)29(21)24-28-27-22(31-24)17-6-2-1-3-7-17/h1-15H/b15-12+", "smiles": "Clc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4oc(nn4)c5ccccc5)cc1"}, {"compound_id": 3246979, "pref_name": "M-[(3-AMINO-4-HYDROXYPHENYL)AZO]BENZENESULPHONIC ACID", "inchikey": "KAIXUKQIBZNQND-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11N3O4S/c13-11-7-9(4-5-12(11)16)15-14-8-2-1-3-10(6-8)20(17,18)19/h1-7,16H,13H2,(H,17,18,19)", "smiles": "O=S(=O)(O)C=1C=CC=C(N=NC2=CC=C(O)C(N)=C2)C1"}, {"compound_id": 3455292, "pref_name": "3-(4-TERT-BUTYLPHENOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "QCOAMVWIGTVVKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F3N2O/c1-14-12-19(15-6-5-7-17(13-15)22(23,24)25)20(27-26-14)28-18-10-8-16(9-11-18)21(2,3)4/h5-13H,1-4H3", "smiles": "Cc1cc(c(Oc2ccc(cc2)C(C)(C)C)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3438876, "pref_name": "8-METHYL-4-{[3-(3,4-DIMETHOXY)BENZYLIDENEAMINO]-1H-[1,2,4]-TRIAZOLO-5-YL)THIO]-[1,2,4]-TRIAZOLO[4,3-A]QUINOXALINE-1-AMINE", "inchikey": "SRPXTYGFGYMFCR-AUEPDCJTSA-N", "inchi": "InChI=1S/C21H19N9O2S/c1-11-4-6-13-14(8-11)30-17(26-27-19(30)22)18(24-13)33-21-25-20(28-29-21)23-10-12-5-7-15(31-2)16(9-12)32-3/h4-10H,1-3H3,(H2,22,27)(H,25,28,29)/b23-10+", "smiles": "COc1ccc(\\C=N\\c2n[nH]c(Sc3nc4ccc(C)cc4n5c(N)nnc35)n2)cc1OC"}, {"compound_id": 3224856, "pref_name": "3-(1-((3,5-DIMETHYLISOXAZOL-4-YL)METHYL)-1H-PYRAZOL-4-YL)-1-(3-HYDROXYBENZYL)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "LLJBKECMPVCSDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N5O4/c1-12-17(13(2)28-21-12)10-23-9-15(7-20-23)24-18(26)11-22(19(24)27)8-14-4-3-5-16(25)6-14/h3-7,9,25H,8,10-11H2,1-2H3", "smiles": "Cc1c(c(on1)C)Cn2cc(cn2)N3C(=O)CN(C3=O)Cc4cccc(c4)O"}, {"compound_id": 3452093, "pref_name": "1-[(2,5-DICHLOROPHENYL)SULFONYL]-3-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4-AMINE", "inchikey": "IJSOMGOXZUZMDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl2N5O2S/c18-11-6-7-12(19)13(8-11)27(25,26)24-17-14(16(20)21-9-22-17)15(23-24)10-4-2-1-3-5-10/h1-9H,(H2,20,21,22)", "smiles": "Nc1ncnc2c1c(nn2S(=O)(=O)c3cc(Cl)ccc3Cl)c4ccccc4"}, {"compound_id": 3447726, "pref_name": "3-(4-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)-N-(2,4-DIFLUOROPHENYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "GZEFOVFMIAUIRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F5N4O2/c1-26-8-11(15(27)24-13-3-2-10(18)7-12(13)19)16(25-26)28-14-6-9(4-5-23-14)17(20,21)22/h2-8H,1H3,(H,24,27)", "smiles": "Cn1cc(C(=O)Nc2ccc(F)cc2F)c(Oc3cc(ccn3)C(F)(F)F)n1"}, {"compound_id": 3230367, "pref_name": "5-HYDROXY-2-METHYL-1,3-DIOXANE-4-CARBALDEHYDE", "inchikey": "HVAFLFRNUVFTBL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O4/c1-4-9-3-5(8)6(2-7)10-4/h2,4-6,8H,3H2,1H3", "smiles": "O=CC1OC(OCC1O)C"}, {"compound_id": 2128350, "pref_name": "TALOTREXIN", "inchikey": "NYQPLPNEESYGNO-IBGZPJMESA-N", "inchi": "InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1", "smiles": "Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1"}, {"compound_id": 3427421, "pref_name": "3-((3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)(3-(3-ETHYLPHENOXY)PHENYL)AMINO)-1,1,1-TRIFLUOROPROPAN-2-OL ", "inchikey": "AUMYXTAXBSCUHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24F7NO3/c1-2-17-6-3-9-20(12-17)36-21-10-5-8-19(14-21)34(16-23(35)25(29,30)31)15-18-7-4-11-22(13-18)37-26(32,33)24(27)28/h3-14,23-24,35H,2,15-16H2,1H3", "smiles": "CCc1cccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)c1"}, {"compound_id": 3260579, "pref_name": "(2S,3S,4S,5R)-6-[4-(4-CHLOROPHENYL)-1-[4-(4-FLUOROPHENYL)-4-OXOBUTYL]PIPERIDIN-4-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ZFNLYKVTHNLKNZ-BFZHNPFYSA-N", "inchi": "InChI=1S/C27H31ClFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)/t21-,22-,23+,24-,26?/m0/s1", "smiles": "C(CC(=O)c1ccc(cc1)F)CN1CCC(CC1)(c1ccc(cc1)Cl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3251509, "pref_name": "BENZENEMETHANOL, .ALPHA.-(AMINOMETHYL)-", "inchikey": "ULSIYEODSMZIPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2", "smiles": "C1=CC=C(C=C1)C(CN)O"}, {"compound_id": 3219271, "pref_name": "TRANS-3,4-(METHYLENEDIOXY)CINNAMIC ACID", "inchikey": "QFQYZMGOKIROEC-DUXPYHPUSA-N", "inchi": "InChI=1/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)", "smiles": "O=C(O)C=CC1=CC=C2OCOC2=C1"}, {"compound_id": 3459954, "pref_name": "N-(4-(N-((3-(2-BROMOPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "OCJKIHFOFGDUTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19BrN4O4S/c1-15(29)26-16-10-12-17(13-11-16)33(31,32)25-14-22-27-20-8-4-2-6-18(20)23(30)28(22)21-9-5-3-7-19(21)24/h2-13,25H,14H2,1H3,(H,26,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccccc4Br"}, {"compound_id": 3218525, "pref_name": "AZACYCLONOL", "inchikey": "ZMISODWVFHHWNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2", "smiles": "OC(C1CCNCC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3218889, "pref_name": "C.I. SOLVENT VIOLET 8", "inchikey": "AMPCGOAFZFKBGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17H,1-5H3", "smiles": "CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C)C=C1"}, {"compound_id": 3234260, "pref_name": "1,6-DINITROANTHRAQUINONE", "inchikey": "UQKJUEALIQRECQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6N2O6/c17-13-9-2-1-3-11(16(21)22)12(9)14(18)8-5-4-7(15(19)20)6-10(8)13/h1-6H", "smiles": "[O-][N+](=O)c1cc2c(cc1)C(=O)c1c(cccc1C2=O)[N+](=O)[O-]"}, {"compound_id": 3193477, "pref_name": "ETOFENAMATE", "inchikey": "XILVEPYQJIOVNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2", "smiles": "OCCOCCOC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F"}, {"compound_id": 3253389, "pref_name": "DECANOIC ACID", "inchikey": "GHVNFZFCNZKVNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)", "smiles": "CCCCCCCCCC(O)=O"}, {"compound_id": 3454533, "pref_name": "(22S,23S)3ALPHA-AZIDO-22,23-DIHYDROXY-6,7-SECO-5ALPHA-STIGMASTA-6,7-LACTONE", "inchikey": "QBEKIYKXLDMPBH-XXLUQQGRSA-N", "inchi": "InChI=1S/C29H49N3O4/c1-7-19(16(2)3)26(34)25(33)17(4)21-8-9-22-20-15-36-27(35)24-14-18(31-32-30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-26,33-34H,7-15H2,1-6H3/t17-,18+,19-,20-,21+,22-,23-,24+,25-,26-,28+,29+/m0/s1", "smiles": "CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)N=[N+]=[N-]"}, {"compound_id": 3439676, "pref_name": "(Z)-5-((3-(4-NITROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "XHUBJWQZKSGQPZ-YBEGLDIGSA-N", "inchi": "InChI=1S/C19H12N4O4S/c24-18-16(28-19(25)20-18)10-13-11-22(14-4-2-1-3-5-14)21-17(13)12-6-8-15(9-7-12)23(26)27/h1-11H,(H,20,24,25)/b16-10-", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nn(cc2\\C=C\\3/SC(=O)NC3=O)c4ccccc4"}, {"compound_id": 3245810, "pref_name": "4-(P-HYDROXYPHENYL)-4-(P-TOLYL)PERHYDROIMIDAZOLE-2,5-DIONE", "inchikey": "XEVMFQKRHMMSAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14N2O3/c1-10-2-4-11(5-3-10)16(14(20)17-15(21)18-16)12-6-8-13(19)9-7-12/h2-9,19H,1H3,(H2,17,18,20,21)", "smiles": "O=C1NC(=O)C(N1)(C2=CC=C(O)C=C2)C3=CC=C(C=C3)C"}, {"compound_id": 3247559, "pref_name": "N,N'-(2-CHLORO-1,4-PHENYLENE)BISACETAMIDE", "inchikey": "WGHROLNIFFZEQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2O2/c1-6(14)12-8-3-4-10(9(11)5-8)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)", "smiles": "CC(=O)Nc1cc(Cl)c(NC(=O)C)cc1"}, {"compound_id": 3251940, "pref_name": "PEPLOMYCIN", "inchikey": "QIMGFXOHTOXMQP-IZSDKEPHSA-N", "inchi": "InChI=1/C61H88N18O21S2/c1-24-39(76-52(79-50(24)64)31(16-37(63)83)71-17-30(62)51(65)89)56(93)78-41(47(32-18-67-23-72-32)98-60-49(45(87)43(85)35(19-80)97-60)99-59-46(88)48(100-61(66)95)44(86)36(20-81)96-59)57(94)73-27(4)42(84)25(2)53(90)77-40(28(5)82)55(92)70-15-12-38-74-34(22-101-38)58-75-33(21-102-58)54(91)69-14-9-13-68-26(3)29-10-7-6-8-11-29/h6-8,10-11,18,21-23,25-28,30-31,35-36,40-49,59-60,68,71,80-82,84-88H,9,12-17,19-20,62H2,1-5H3,(H2,63,83)(H2,65,89)(H2,66,95)(H,67,72)(H,69,91)(H,70,92)(H,73,94)(H,77,90)(H,78,93)(H2,64,76,79)", "smiles": "O=C(OC1C(O)C(OC(CO)C1O)OC2C(OC(C=3N=CNC3)C(NC(=O)C=4N=C(N=C(N)C4C)C(NCC(N)C(=O)N)CC(=O)N)C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNC(C=7C=CC=CC7)C)C(O)C)C)OC(CO)C(O)C2O)N"}, {"compound_id": 3453572, "pref_name": "3-BUTYL-N-(4-TERT-BUTYLBENZYL)-4-CHLORO-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "PYVYCHDPFMZTBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28ClN3O/c1-6-7-8-16-17(21)18(24(5)23-16)19(25)22-13-14-9-11-15(12-10-14)20(2,3)4/h9-12H,6-8,13H2,1-5H3,(H,22,25)", "smiles": "CCCCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl"}, {"compound_id": 3243627, "pref_name": "PELANSERIN", "inchikey": "WPKPLSFHHBBLRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O2/c26-20-18-9-4-5-10-19(18)22-21(27)25(20)12-6-11-23-13-15-24(16-14-23)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,22,27)", "smiles": "[H+].[Cl-].O=C1Nc2ccccc2C(=O)N1CCCN3CCN(CC3)c4ccccc4"}, {"compound_id": 3211282, "pref_name": "4-FLUOROPHTHALIC ANHYDRIDE", "inchikey": "XVMKZAAFVWXIII-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3FO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H", "smiles": "Fc1ccc2C(=O)OC(=O)c2c1"}, {"compound_id": 3199069, "pref_name": "2-(3-BUTENYLTHIO)ETHANOL", "inchikey": "RMBYRNBOWWTERV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12OS/c1-2-3-5-8-6-4-7/h2,7H,1,3-6H2", "smiles": "OCCSCCC=C"}, {"compound_id": 3438683, "pref_name": "4-HYDROXY-6-METHYL-3-(2-MORPHOLINOETHYL)-TETRAHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "GCZNVOSKVGDQEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N3O2S/c1-9-8-10(15)14(11(17)12-9)3-2-13-4-6-16-7-5-13/h9-10,15H,2-8H2,1H3,(H,12,17)", "smiles": "CC1CC(O)N(CCN2CCOCC2)C(=S)N1"}, {"compound_id": 3205442, "pref_name": "BENZOYLPAS", "inchikey": "GNZCRYWFWKFIDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO4/c16-12-8-10(6-7-11(12)14(18)19)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)", "smiles": "OC(=O)c1ccc(NC(=O)c2ccccc2)cc1O"}, {"compound_id": 3218479, "pref_name": "CARBONOCHLORIDIC ACID, OCTYL ESTER", "inchikey": "VFXVAXFIFHSGNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17ClO2/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3", "smiles": "CCCCCCCCOC(=O)Cl"}, {"compound_id": 3122879, "pref_name": "AZASETRON", "inchikey": "WUKZPHOXUVCQOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)", "smiles": "CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21"}, {"compound_id": 3205944, "pref_name": "2-IODOPENTANE", "inchikey": "JUPBFIYJUCWJCT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11I/c1-3-4-5(2)6/h5H,3-4H2,1-2H3", "smiles": "IC(C)CCC"}, {"compound_id": 3249262, "pref_name": "1A,2A-EPOXYCHOLESTA-4,6-DIEN-3-ONE", "inchikey": "HOSZMOQCLZCHTD-MOXRGVOBSA-N", "inchi": "InChI=1/C27H40O2/c1-16(2)7-6-8-17(3)20-11-12-21-19-10-9-18-15-23(28)24-25(29-24)27(18,5)22(19)13-14-26(20,21)4/h9-10,15-17,19-22,24-25H,6-8,11-14H2,1-5H3", "smiles": "O=C1C=C2C=CC3C(CCC4(C)C3CCC4C(C)CCCC(C)C)C2(C)C5OC15"}, {"compound_id": 3232014, "pref_name": "L-THREONINE", "inchikey": "AYFVYJQAPQTCCC-GBXIJSLDSA-N", "inchi": "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1", "smiles": "C[C@@H](O)[C@H](N)C(O)=O"}, {"compound_id": 3195464, "pref_name": "OCTADECANAMIDE, N-[2-HYDROXY-1,1-BIS(HYDROXYMETHYL)ETHYL]-", "inchikey": "LQRFVSAFANRBHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(27)23-22(18-24,19-25)20-26/h24-26H,2-20H2,1H3,(H,23,27)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC(CO)(CO)CO"}, {"compound_id": 3452197, "pref_name": "4-{4-[1-ACETYL-5-(2-HYDROXY-PHENYL)-4,5-DIHYDRO-1HPYRAZOL-3-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "MBSMDYQGQUHBPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N3O4/c1-16(30)29-23(20-7-2-4-8-24(20)31)14-21(28-29)17-10-12-18(13-11-17)27-22-15-26(32)33-25-9-5-3-6-19(22)25/h2-13,15,23,27,31H,14H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccccc2O)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3255732, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75-PENTACOSAOXAHEPTAHEPTACONTANE-1,77-DIOL", "inchikey": "IPFRQPXOOGTYQF-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 3428411, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-2,5-DIOXO-3-THIOPHEN-3-YLMETHYL-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID ", "inchikey": "BWSMXLWKVGEYTH-IWIPYMOSSA-N", "inchi": "InChI=1S/C28H32N4O4S/c1-3-5-7-25-29-16-23(31(25)17-20-8-10-22(11-9-20)27(34)35)15-24-26(33)30(13-6-4-2)28(36)32(24)18-21-12-14-37-19-21/h8-12,14-16,19H,3-7,13,17-18H2,1-2H3,(H,34,35)/b24-15-", "smiles": "CCCCN1C(=O)N(Cc2ccsc2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)O)\\C1=O"}, {"compound_id": 3261514, "pref_name": "1,2,3,4-TETRAHYDROQUINOLINE", "inchikey": "LBUJPTNKIBCYBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2", "smiles": "C1CNc2c(C1)cccc2"}, {"compound_id": 3459910, "pref_name": "2-AMINO-7,7-BIS(10-BROMODECYL)-1'-METHYL-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-3-CARBONITRILE", "inchikey": "UMMKQLRFFSTLTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H53Br2N3O3/c1-43-31-21-15-14-20-29(31)38(36(43)45)30(28-41)35(42)46-33-27-37(26-32(44)34(33)38,22-16-10-6-2-4-8-12-18-24-39)23-17-11-7-3-5-9-13-19-25-40/h14-15,20-21H,2-13,16-19,22-27,42H2,1H3", "smiles": "CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CC(CCCCCCCCCCBr)(CCCCCCCCCCBr)C3)C#N)c4ccccc14"}, {"compound_id": 3196455, "pref_name": "METHANAMINIUM, N-[4-[BIS[4-(DIMETHYLAMINO)PHENYL]-METHY- LENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]-N-METHYL-, TETRACOSA-\u039c- OXODODECAOXO[\u039c12-[PHOSPHATO(3-)- O:O:O:O':O':O':O'':O'':O'':O''':O''':O''']]DODECAMOLYBDATE(3-) (3:1)", "inchikey": "KPAYJMRLTWFKQV-UHFFFAOYSA-N", "inchi": "InChI=1S/3C25H30N3.CH4/c3*1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h3*7-18H,1-6H3;1H4/q3*+1;", "smiles": "C.CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C.CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C.CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C"}, {"compound_id": 3446650, "pref_name": "2,2-DICHLORO-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)CYCLOPROPANECARBOXAMIDE", "inchikey": "YLSGARGEODXODJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2F3N3OS/c8-6(9)1-2(6)3(16)13-5-15-14-4(17-5)7(10,11)12/h2H,1H2,(H,13,15,16)", "smiles": "FC(F)(F)c1nnc(NC(=O)C2CC2(Cl)Cl)s1"}, {"compound_id": 3252581, "pref_name": "N-TERT-BUTYLTRIMETHYLSILYLAMINE", "inchikey": "GVHIREZHTRULPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H19NSi/c1-7(2,3)8-9(4,5)6/h8H,1-6H3", "smiles": "CC(C)(C)N[Si](C)(C)C"}, {"compound_id": 3460202, "pref_name": "3-(4-NITROPHENYL)-4-PHENYLISOTHIOCHROMENO[3,4-E][1,2]OXAZINE", "inchikey": "SOGCLJFVYGBBCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14N2O3S/c26-25(27)18-12-10-16(11-13-18)21-20(15-6-2-1-3-7-15)23-22(28-24-21)19-9-5-4-8-17(19)14-29-23/h1-14H", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NOC3=C4C=CC=CC4=CSC3=C2c5ccccc5"}, {"compound_id": 3239631, "pref_name": "5-[(2,4-DIAMINOPYRIMIDIN-5-YL)METHYL]-2,3-DIMETHOXYPHENOL", "inchikey": "HWBPOLWLLFXEJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(O)c1OC"}, {"compound_id": 3457510, "pref_name": "4-(3,4-DIMETHOXYBENZYLIDENE)-1-(4-OXO-2-PHENYL-4HCHROMEN-6-YL)-2-PHENYL-1H-IMIDAZOL-5-ONE", "inchikey": "RNPPXYIREYNOTF-YZSQISJMSA-N", "inchi": "InChI=1S/C33H24N2O5/c1-38-29-15-13-21(18-31(29)39-2)17-26-33(37)35(32(34-26)23-11-7-4-8-12-23)24-14-16-28-25(19-24)27(36)20-30(40-28)22-9-5-3-6-10-22/h3-20H,1-2H3/b26-17+", "smiles": "COc1ccc(\\C=C/2\\N=C(N(C2=O)c3ccc4OC(=CC(=O)c4c3)c5ccccc5)c6ccccc6)cc1OC"}, {"compound_id": 3213027, "pref_name": "2,6-DIETHYL-4-METHYLANILINE", "inchikey": "OIXUMNZGNCAOKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-4-9-6-8(3)7-10(5-2)11(9)12/h6-7H,4-5,12H2,1-3H3", "smiles": "CCc1cc(C)cc(CC)c1N"}, {"compound_id": 3243242, "pref_name": "TETRACHLOROCYCLOPENTADIENE", "inchikey": "RLKOAZNVJZJJFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2Cl4/c6-2-1-3(7)5(9)4(2)8/h1H2", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C1"}, {"compound_id": 3453661, "pref_name": "4-ALLYL-2-METHOXYPHENYL 3-(4-ISOPROPYLPHENYL)ACRYLATE", "inchikey": "UFNJDDDPUNEHBO-GXDHUFHOSA-N", "inchi": "InChI=1S/C22H24O3/c1-5-6-18-9-13-20(21(15-18)24-4)25-22(23)14-10-17-7-11-19(12-8-17)16(2)3/h5,7-16H,1,6H2,2-4H3/b14-10+", "smiles": "COc1cc(CC=C)ccc1OC(=O)\\C=C\\c2ccc(cc2)C(C)C"}, {"compound_id": 3444414, "pref_name": "2-(2-AMINO-9-(PHENYLSULFONYL)-9H-PURIN-6-YLAMINO)-N-(6-FLUOROBENZO[D]THIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "VHSAGGNLZALFBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16FN9O3S3/c22-11-6-7-13-14(8-11)36-21(26-13)30-20(35)27-15(32)9-24-17-16-18(29-19(23)28-17)31(10-25-16)37(33,34)12-4-2-1-3-5-12/h1-8,10H,9H2,(H3,23,24,28,29)(H2,26,27,30,32,35)", "smiles": "Nc1nc(NCC(=O)NC(=S)Nc2nc3ccc(F)cc3s2)c4ncn(c4n1)S(=O)(=O)c5ccccc5"}, {"compound_id": 3251411, "pref_name": "2-CHLORO-4-NITROANISOLE", "inchikey": "DLJPNXLHWMRQIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3", "smiles": "COc1ccc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3224260, "pref_name": "GLYCINE, N-ETHYL-N-[(NONAFLUOROBUTYL)SULFONYL]-, ETHYL ESTER", "inchikey": "FUWUVCJRFPBKEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12F9NO4S/c1-3-20(5-6(21)24-4-2)25(22,23)10(18,19)8(13,14)7(11,12)9(15,16)17/h3-5H2,1-2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)OCC)C"}, {"compound_id": 3426619, "pref_name": "ISOBUTYLSHIKONIN", "inchikey": "BVRYLTBIGIAADD-MRXNPFEDSA-N", "inchi": "InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1", "smiles": "CC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O"}, {"compound_id": 3231172, "pref_name": "2-HYDROXY-2-METHYL-3-OXOICOSANOIC ACID", "inchikey": "ZJJXQJFMVZUHGZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)21(2,25)20(23)24/h25H,3-18H2,1-2H3,(H,23,24)", "smiles": "[Na+].O=C([O-])C(O)(C(=O)CCCCCCCCCCCCCCCCC)C"}, {"compound_id": 3195021, "pref_name": "ACETAMIDE, N,N'-(2-NITRO-1,4-PHENYLENE)BIS-", "inchikey": "WIBLBSKESAEFTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O4/c1-6(14)11-8-3-4-9(12-7(2)15)10(5-8)13(16)17/h3-5H,1-2H3,(H,11,14)(H,12,15)", "smiles": "CC(=O)Nc1cc(c(NC(=O)C)cc1)[N+](=O)[O-]"}, {"compound_id": 2318665, "pref_name": "CERLAPIRDINE", "inchikey": "NXQGEDVQXVTCDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)", "smiles": "CN(C)CCCOc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1"}, {"compound_id": 3223240, "pref_name": "PENTANE, 1-IODO-", "inchikey": "BLXSFCHWMBESKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11I/c1-2-3-4-5-6/h2-5H2,1H3", "smiles": "CCCCCI"}, {"compound_id": 3453088, "pref_name": "5-CHLORO-3-(2-(2-(M-TOLYLOXYMETHYL)PHENYL)THIAZOL-4-YL)THIOPHENE-2-SULFONAMIDE", "inchikey": "XCWZOWTYKCMFDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClN2O3S3/c1-13-5-4-7-15(9-13)27-11-14-6-2-3-8-16(14)20-24-18(12-28-20)17-10-19(22)29-21(17)30(23,25)26/h2-10,12H,11H2,1H3,(H2,23,25,26)", "smiles": "Cc1cccc(OCc2ccccc2c3nc(cs3)c4cc(Cl)sc4S(=O)(=O)N)c1"}, {"compound_id": 3122990, "pref_name": "FIDRISERTIB", "inchikey": "SWVYYNLRVIYURK-AREMUKBSSA-N", "inchi": "InChI=1S/C31H42N6O4/c1-4-40-31(9-12-34(13-10-31)23(2)3)25-5-6-27(32-20-25)24-19-29-28(7-11-33-37(29)21-24)35-14-16-36(17-15-35)30(38)41-26-8-18-39-22-26/h5-7,11,19-21,23,26H,4,8-10,12-18,22H2,1-3H3/t26-/m1/s1", "smiles": "CCOC1(c2ccc(-c3cc4c(N5CCN(C(=O)O[C@@H]6CCOC6)CC5)ccnn4c3)nc2)CCN(C(C)C)CC1"}, {"compound_id": 3459405, "pref_name": "N2-(1H-BENZO[D]IMIDAZOL-6-YL)-N4-(2,4-DIMETHYLQUINOLIN-6-YL)-6-(METHYLTHIO)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "WMYUATNLWHZESU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N8S/c1-12-8-13(2)25-17-6-4-14(9-16(12)17)26-20-28-21(30-22(29-20)31-3)27-15-5-7-18-19(10-15)24-11-23-18/h4-11H,1-3H3,(H,23,24)(H2,26,27,28,29,30)", "smiles": "CSc1nc(Nc2ccc3nc[nH]c3c2)nc(Nc4ccc5nc(C)cc(C)c5c4)n1"}, {"compound_id": 3215425, "pref_name": "ETHYLACETURATE", "inchikey": "AMBDTBHJFINMSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO3/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)", "smiles": "CCOC(=O)CNC(=O)C"}, {"compound_id": 3435736, "pref_name": "R(-)-6-[4-(4-NITROBENZAL)AMINO]PHENYL-5-METHYL-4,5-DIHYDRO-3(2H)-PYRIDAZINONE", "inchikey": "CHFBBOLFFUBUJU-ZGXHQARYSA-N", "inchi": "InChI=1S/C18H16N4O3/c1-12-10-17(23)20-21-18(12)14-4-6-15(7-5-14)19-11-13-2-8-16(9-3-13)22(24)25/h2-9,11-12H,10H2,1H3,(H,20,23)/b19-11+/t12-/m1/s1", "smiles": "C[C@@H]1CC(=O)NN=C1c2ccc(cc2)\\N=C\\c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3199961, "pref_name": "3,6,9,12-TETRAAZAPENTADECANE-15-NITRILE, 1-AMINO-", "inchikey": "MRXUUSCOXDLUQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H26N6/c12-2-1-4-14-6-8-16-10-11-17-9-7-15-5-3-13/h14-17H,1,3-11,13H2", "smiles": "NCCNCCNCCNCCNCCC#N"}, {"compound_id": 3206515, "pref_name": "1,3-DIAMINO-7-(DIETHYLAMINO)-8-METHYLPHENOXAZIN-5-IUM CHLORIDE", "inchikey": "XBFUWVRRUMSFPH-UHFFFAOYSA-M", "inchi": "InChI=1/C17H21N4O.ClH/c1-4-21(5-2)14-9-15-13(6-10(14)3)20-17-12(19)7-11(18)8-16(17)22-15;/h6-9H,4-5,18-19H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].N=1C=2C=C(C(=CC2[O+]=C3C=C(N)C=C(N)C13)N(CC)CC)C"}, {"compound_id": 3217537, "pref_name": "MALTOPENTAOSE", "inchikey": "FJCUPROCOFFUSR-GMMZZHHDSA-N", "inchi": "InChI=1S/C30H52O26/c31-1-7(37)13(39)23(8(38)2-32)53-28-20(46)16(42)25(10(4-34)50-28)55-30-22(48)18(44)26(12(6-36)52-30)56-29-21(47)17(43)24(11(5-35)51-29)54-27-19(45)15(41)14(40)9(3-33)49-27/h1,7-30,32-48H,2-6H2/t7-,8+,9+,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1", "smiles": "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)CO)CO)CO)O)O)O)O"}, {"compound_id": 3216431, "pref_name": "BENZENESULFONAMIDE, N-HYDROXY-", "inchikey": "BRMDATNYMUMZLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO3S/c8-7-11(9,10)6-4-2-1-3-5-6/h1-5,7-8H", "smiles": "C1=CC=C(C=C1)S(=O)(=O)NO"}, {"compound_id": 3229790, "pref_name": "17ALPHA-ESTRADIOL", "inchikey": "VOXZDWNPVJITMN-SFFUCWETSA-N", "inchi": "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O"}, {"compound_id": 3459127, "pref_name": "1-(5-CHLORO-2-HYDROXYPHENYL)-3-(2,3,4-TRIHYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "GXKYTAXEKMUUPO-DAFODLJHSA-N", "inchi": "InChI=1S/C15H11ClO5/c16-9-3-6-12(18)10(7-9)11(17)4-1-8-2-5-13(19)15(21)14(8)20/h1-7,18-21H/b4-1+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2cc(Cl)ccc2O)c(O)c1O"}, {"compound_id": 3430821, "pref_name": "AGLAROXIN A", "inchikey": "VBEWJSMISIWDQM-NPWWZGLVSA-N", "inchi": "InChI=1S/C29H29NO8/c1-30(2)27(32)21-22(16-8-6-5-7-9-16)29(17-10-12-18(34-3)13-11-17)28(33,26(21)31)23-19(38-29)14-20-24(25(23)35-4)37-15-36-20/h5-14,21-22,26,31,33H,15H2,1-4H3/t21-,22-,26-,28+,29+/m1/s1", "smiles": "COc1ccc(cc1)[C@@]23Oc4cc5OCOc5c(OC)c4[C@]2(O)[C@H](O)[C@@H]([C@H]3c6ccccc6)C(=O)N(C)C"}, {"compound_id": 3436417, "pref_name": "(R)-ETHYL 5-AMINO-4-(2-METHOXYPHENYL)-2-METHYL-4,6,7,8,9,10-HEXAHYDROCYCLOHEPTA[E]PYRANO[2,3-B]PYRIDINE-3-CARBOXYLATE", "inchikey": "XLMIDAUGLPRGAE-FQEVSTJZSA-N", "inchi": "InChI=1S/C24H28N2O4/c1-4-29-24(27)19-14(2)30-23-21(20(19)16-11-8-9-13-18(16)28-3)22(25)15-10-6-5-7-12-17(15)26-23/h8-9,11,13,20H,4-7,10,12H2,1-3H3,(H2,25,26)/t20-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCCc3c(N)c2[C@H]1c4ccccc4OC"}, {"compound_id": 3261931, "pref_name": "UREA, 1-CYANOACETYL-3-METHYL-", "inchikey": "JUFPKJMSAUDBBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3O2/c1-7-5(10)8-4(9)2-3-6/h2H2,1H3,(H2,7,8,9,10)", "smiles": "CNC(=O)NC(=O)CC#N"}, {"compound_id": 3211879, "pref_name": "4-[[4-[[5-CYANO-2,6-BIS[(2-METHOXYETHYL)AMINO]-4-METHYL-3-PYRIDYL]AZO]-2,5-DIMETHYLPHENYL]AZO]-N-[3-(2-PHENOXYETHOXY)PROPYL]BENZAMIDE", "inchikey": "VJRANDUCFPZSRP-UHFFFAOYSA-N", "inchi": "InChI=1/C39H47N9O5/c1-27-25-35(47-48-36-29(3)33(26-40)37(41-17-20-50-4)44-38(36)42-18-21-51-5)28(2)24-34(27)46-45-31-14-12-30(13-15-31)39(49)43-16-9-19-52-22-23-53-32-10-7-6-8-11-32/h6-8,10-15,24-25H,9,16-23H2,1-5H3,(H,43,49)(H2,41,42,44)", "smiles": "N#CC1=C(N=C(NCCOC)C(N=NC2=CC(=C(N=NC3=CC=C(C=C3)C(=O)NCCCOCCOC=4C=CC=CC4)C=C2C)C)=C1C)NCCOC"}, {"compound_id": 3223792, "pref_name": "AMOSULALOL", "inchikey": "LVEXHFZHOIWIIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)", "smiles": "COc1ccccc1OCCNCC(O)c2ccc(C)c(c2)[S](N)(=O)=O"}, {"compound_id": 3428561, "pref_name": "4-FLUORO-2',4',6'-TRIHYDROXYCHALCONE", "inchikey": "SHTJJLRPHGCOGK-ZZXKWVIFSA-N", "inchi": "InChI=1S/C15H11FO4/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,17,19-20H/b6-3+", "smiles": "Oc1cc(O)c(C(=O)\\C=C\\c2ccc(F)cc2)c(O)c1"}, {"compound_id": 3444171, "pref_name": "(2S,3S,4R,5R)-2-(FLUOROMETHYL)-5-(6-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "LESLGDYUXNSVSS-SDBHATRESA-N", "inchi": "InChI=1S/C15H20FN5O4/c16-5-9-11(22)12(23)15(25-9)21-7-19-10-13(17-6-18-14(10)21)20-8-1-3-24-4-2-8/h6-9,11-12,15,22-23H,1-5H2,(H,17,18,20)/t9-,11-,12-,15-/m1/s1", "smiles": "O[C@@H]1[C@@H](CF)O[C@H]([C@@H]1O)n2cnc3c(NC4CCOCC4)ncnc23"}, {"compound_id": 3199897, "pref_name": "(Z)-3-DECENOL", "inchikey": "MTIJDFJGPCJFKE-FPLPWBNLSA-N", "inchi": "InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h7-8,11H,2-6,9-10H2,1H3", "smiles": "CCCCCCC=C/CCO"}, {"compound_id": 3193486, "pref_name": "HEXAHYDRO-1-METHYL-3-(3-OXO-1-CYCLOHEXEN-1-YL)-2H-AZEPIN-2-ONE", "inchikey": "XJZQHHIPUDRJGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h9,12H,2-8H2,1H3", "smiles": "O=C1C=C(CCC1)C2C(=O)N(C)CCCC2"}, {"compound_id": 3231028, "pref_name": "N,9-BIS(TRIMETHYLSILYL)-9H-PURIN-6-AMINE", "inchikey": "SSWSPDDXHGZYTL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21N5Si2/c1-17(2,3)15-10-9-11(13-7-12-10)16(8-14-9)18(4,5)6/h7-8H,1-6H3,(H,12,13,15)", "smiles": "N=1C=NC2=C(N=CN2[Si](C)(C)C)C1N[Si](C)(C)C"}, {"compound_id": 3232083, "pref_name": "N-SULFOCARBAMOYLGONYAUTOXIN-2", "inchikey": "IYULJTWEJRMQTH-NQOOYXETSA-N", "inchi": "InChI=1S/C11H18N6O11S2/c12-7-3-1-5(28-30(24,25)26)11(19,20)10(3)6(15-8(13)16-10)4(14-7)2-27-9(18)17-29(21,22)23/h3-6,19-20H,1-2H2,(H2,12,14)(H,17,18)(H3,13,15,16)(H,21,22,23)(H,24,25,26)/t3?,4-,5-,6-,10?/m0/s1", "smiles": "[O-]S(=O)(=O)NC(=O)OC[C@@H]1NC(=[NH2+])C3C[C@H](OS([O-])(=O)=O)[C@@](O)(O)C32NC(=[NH2+])N[C@@H]12"}, {"compound_id": 3220742, "pref_name": "2H-INDEN-2-ONE, 1,3-DIHYDRO-, OXIME", "inchikey": "UJLFLOAXKVGYIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,11H,5-6H2", "smiles": "ON=C1Cc2c(C1)cccc2"}, {"compound_id": 3447693, "pref_name": "TRANS-5-(4-CHLOROBENZYL)-2,2-DIMETHYL-L-(1H-1,2,4-TRIAZOL-L-YLMETHYL)CYCLOHEXANOL", "inchikey": "CCLRWJSXRVNSCU-YJBOKZPZSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-17(2)9-3-4-15(10-14-5-7-16(19)8-6-14)18(17,23)11-22-13-20-12-21-22/h5-8,12-13,15,23H,3-4,9-11H2,1-2H3/t15-,18-/m0/s1", "smiles": "CC1(C)CCC[C@@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3448544, "pref_name": "3,4-DIMETHYL-1-OCTYL-1H-PYRROLE-2,5-DIONE", "inchikey": "SYUDZVMBTHMMTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23NO2/c1-4-5-6-7-8-9-10-15-13(16)11(2)12(3)14(15)17/h4-10H2,1-3H3", "smiles": "CCCCCCCCN1C(=O)C(=C(C)C1=O)C"}, {"compound_id": 3452567, "pref_name": "1-(4'-ETHYL-BIPHENYL-4-YL)-1-[5-(4-ETHYL-PHENYL)-BENZOFURAN-2-YL]-2,2-DIMETHYL-PROPAN-1-OL", "inchikey": "YYTIPNRMZNHYKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H36O2/c1-6-24-8-12-26(13-9-24)27-16-19-31(20-17-27)35(36,34(3,4)5)33-23-30-22-29(18-21-32(30)37-33)28-14-10-25(7-2)11-15-28/h8-23,36H,6-7H2,1-5H3", "smiles": "CCc1ccc(cc1)c2ccc(cc2)C(O)(c3oc4ccc(cc4c3)c5ccc(CC)cc5)C(C)(C)C"}, {"compound_id": 3196012, "pref_name": "4-PHENYL-1,3-DIOXOLANE", "inchikey": "OVKDCYKVNYLEHK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-5,9H,6-7H2", "smiles": "O1COC(C=2C=CC=CC2)C1"}, {"compound_id": 3213226, "pref_name": "3-METHOXYPROPYLAMINE", "inchikey": "FAXDZWQIWUSWJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO/c1-6-4-2-3-5/h2-5H2,1H3", "smiles": "COCCCN"}, {"compound_id": 3428605, "pref_name": "LIPOIC ACID", "inchikey": "AGBQKNBQESQNJD-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1", "smiles": "OC(=O)CCCC[C@@H]1CCSS1"}, {"compound_id": 3242958, "pref_name": "RISTIANOL", "inchikey": "OYJOLTPPSDAGJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NOS/c10-5-6-11-7-8-1-3-9-4-2-8/h1-4,10H,5-7H2", "smiles": "OCCSCc1ccncc1"}, {"compound_id": 2124834, "pref_name": "OMEPRAZOLE", "inchikey": "SUBDBMMJDZJVOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)", "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1"}, {"compound_id": 3452487, "pref_name": "DIETHYL 4-(N'-(BENZOYL)-2-PHENOXYACETOHYDRAZIDE)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "QMJJSPFKPVJFJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31N3O7/c1-5-36-27(34)23-17(3)29-18(4)24(28(35)37-6-2)25(23)19-12-14-21(15-13-19)38-16-22(32)30-31-26(33)20-10-8-7-9-11-20/h7-15,25,29H,5-6,16H2,1-4H3,(H,30,32)(H,31,33)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)NNC(=O)c3ccccc3)cc2)C(=O)OCC)C"}, {"compound_id": 3226113, "pref_name": "ETHYL (1R,6S)-2,2,6-TRIMETHYLCYCLOHEXANECARBOXYLATE", "smiles": "CCOC(=O)C1C(C)CCCC1(C)C"}, {"compound_id": 3250796, "pref_name": "4H-1,3,5-OXADIAZIN-4-ONE, TETRAHYDRO-3,5-BIS(METHOXYMETHYL)-", "inchikey": "LHZGEGQZBPULEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O4/c1-11-3-8-5-13-6-9(4-12-2)7(8)10/h3-6H2,1-2H3", "smiles": "COCN1COCN(COC)C1=O"}, {"compound_id": 3432073, "pref_name": "SID26660514 ", "inchikey": "XDYUZEZGTSESSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N4O3S/c30-24(27-15-18-9-3-1-4-10-18)22-20(17-33-21-13-7-8-14-26-21)29-32-23(22)25(31)28-16-19-11-5-2-6-12-19/h1-14H,15-17H2,(H,27,30)(H,28,31)", "smiles": "O=C(NCc1ccccc1)c2onc(CSc3ccccn3)c2C(=O)NCc4ccccc4"}, {"compound_id": 3252467, "pref_name": "BENZENESULFONAMIDE, 3-[(ETHYLPHENYLAMINO)METHYL]-N,N-DIMETHYL-", "inchikey": "VBSRQOCTUKZSHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O2S/c1-4-19(16-10-6-5-7-11-16)14-15-9-8-12-17(13-15)22(20,21)18(2)3/h5-13H,4,14H2,1-3H3", "smiles": "CCN(Cc1cccc(c1)S(=O)(=O)N(C)C)c1ccccc1"}, {"compound_id": 3446104, "pref_name": "3,6-DIMETHYL-9-(3-TRIFLUOROMETHYL-4-FLUOROPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "SXENUVWNHXEBBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F4NO2/c1-10-5-15-20(17(28)7-10)19(21-16(27-15)6-11(2)8-18(21)29)12-3-4-14(23)13(9-12)22(24,25)26/h3-4,9-11,19,27H,5-8H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4ccc(F)c(c4)C(F)(F)F)C(=O)CC(C)C3"}, {"compound_id": 3214779, "pref_name": "TYMAZOLINE", "inchikey": "QRORCRWSRPKEHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)", "smiles": "Cc1ccc(C(C)C)c(OCC2=NCCN2)c1"}, {"compound_id": 3242163, "pref_name": "BENZOIC ACID, 3,5-DIAMINO-4-CHLORO-, 2-METHYLPROPYL ESTER", "inchikey": "KHUIRIRTZCOEMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClN2O2/c1-6(2)5-16-11(15)7-3-8(13)10(12)9(14)4-7/h3-4,6H,5,13-14H2,1-2H3", "smiles": "CC(C)COC(=O)c1cc(N)c(Cl)c(N)c1"}, {"compound_id": 3210314, "pref_name": "PROPANE, 1,1'-OXYBIS[2-METHYL-", "inchikey": "SZNYYWIUQFZLLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-7(2)5-9-6-8(3)4/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)COCC(C)C"}, {"compound_id": 3202699, "pref_name": "3-(2-AMINOETHYL)PHENOL HYDROCHLORIDE", "inchikey": "GTIWCKXKQGMMQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO.ClH/c9-5-4-7-2-1-3-8(10)6-7;/h1-3,6,10H,4-5,9H2;1H", "smiles": "Cl.OC1=CC=CC(=C1)CCN"}, {"compound_id": 3445053, "pref_name": "5-(4-BROMOBENZAMIDOMETHYL)-3,3-DIETHYL-4,5-DIHYDRO-2(3H)-FURANONE", "inchikey": "GPLQVDHSUVELNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20BrNO3/c1-3-16(4-2)9-13(21-15(16)20)10-18-14(19)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,19)", "smiles": "CCC1(CC)CC(CNC(=O)c2ccc(Br)cc2)OC1=O"}, {"compound_id": 3244431, "pref_name": "BUTYROLACTONETHIOL", "inchikey": "SUWCVSZZLFOSJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O2S/c5-4-3(7)1-2-6-4/h3,7H,1-2H2", "smiles": "SC1CCOC1=O"}, {"compound_id": 3216020, "pref_name": "CAPTODIAME", "inchikey": "IZLPZXSZLLELBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3", "smiles": "CCCCSc1ccc(cc1)C(SCCN(C)C)c1ccccc1"}, {"compound_id": 3233428, "pref_name": "N-(2-HYDROXYETHYL)OCTADECANAMIDE", "inchikey": "OTGQIQQTPXJQRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCO"}, {"compound_id": 3238477, "pref_name": "2-ISOPROPYL-5-METHYLHEX-4-EN-1-OL", "inchikey": "VPDSPOWDCKVMDL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-8(2)5-6-10(7-11)9(3)4/h5,9-11H,6-7H2,1-4H3", "smiles": "OCC(CC=C(C)C)C(C)C"}, {"compound_id": 3226313, "pref_name": "N(BETA)-ALANYL-1-METHYL-HISTIDINE", "inchikey": "QAWKDPXGVJMDHM-QMMMGPOBSA-N", "inchi": "InChI=1S/C10H16N4O3/c1-14-5-7(13-6-14)4-8(12)10(16)17-9(15)2-3-11/h5-6,8H,2-4,11-12H2,1H3/t8-/m0/s1", "smiles": "Cn1cnc(C[C@H](N)C(=O)OC(=O)CCN)c1"}, {"compound_id": 3437227, "pref_name": "(2R,4S)-2-AMMONIO-4-(4-(3-PHENYLUREIDO)PHENYL)PENTANEDIOATE", "inchikey": "ZLDCQNMWIIWNCT-LSDHHAIUSA-N", "inchi": "InChI=1S/C18H19N3O5/c19-15(17(24)25)10-14(16(22)23)11-6-8-13(9-7-11)21-18(26)20-12-4-2-1-3-5-12/h1-9,14-15H,10,19H2,(H,22,23)(H,24,25)(H2,20,21,26)/t14-,15+/m0/s1", "smiles": "N[C@H](C[C@H](C(=O)O)c1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)O"}, {"compound_id": 3224891, "pref_name": "STILBAMIDINE", "inchikey": "MMURVNDSFNJHAM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16N4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H3,17,18)(H3,19,20)", "smiles": "N=C(N)C1=CC=C(C=CC2=CC=C(C=C2)C(=N)N)C=C1"}, {"compound_id": 3444526, "pref_name": "ETHYL 2-(2-ETHOXY-2-OXOETHYLTHIO)-6-METHYL-4-PHENYL-1,4-DIHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "CSFLTOKYCLUEIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O4S/c1-4-23-14(21)11-25-18-19-12(3)15(17(22)24-5-2)16(20-18)13-9-7-6-8-10-13/h6-10,16H,4-5,11H2,1-3H3,(H,19,20)", "smiles": "CCOC(=O)CSC1=NC(C(=C(C)N1)C(=O)OCC)c2ccccc2"}, {"compound_id": 3431024, "pref_name": "(4-METHYLPHENYL)[(4-METHYLPHENYL)METHYL]AMINE ", "inchikey": "JEZWNFUVMREVTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N/c1-12-3-7-14(8-4-12)11-16-15-9-5-13(2)6-10-15/h3-10,16H,11H2,1-2H3", "smiles": "Cc1ccc(CNc2ccc(C)cc2)cc1"}, {"compound_id": 3223143, "pref_name": "ETHYL QUINUCLIDINE-2-CARBOXYLATE", "inchikey": "KCCLFMFYEDPKEL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17NO2/c1-2-13-10(12)9-7-8-3-5-11(9)6-4-8/h8-9H,2-7H2,1H3", "smiles": "O=C(OCC)C1N2CCC(CC2)C1"}, {"compound_id": 3262392, "pref_name": "BENZOTHIAZOLE", "inchikey": "IOJUPLGTWVMSFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H", "smiles": "c12c(scn1)cccc2"}, {"compound_id": 3233370, "pref_name": "BENZONITRILE, 4-(DIMETHYLAMINO)-", "inchikey": "JYMNQRQQBJIMCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2/c1-11(2)9-5-3-8(7-10)4-6-9/h3-6H,1-2H3", "smiles": "CN(C)c1ccc(cc1)C#N"}, {"compound_id": 3226694, "pref_name": "2,3,4-TRICHLOROANISOLE", "inchikey": "FRQUNVLMWIYOLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3O/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H,1H3", "smiles": "COc1c(Cl)c(Cl)c(Cl)cc1"}, {"compound_id": 3225209, "pref_name": "1H-INDOLE, 2,3-DIMETHYL-", "inchikey": "PYFVEIDRTLBMHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3", "smiles": "Cc1c(C)c2c([nH]1)cccc2"}, {"compound_id": 3451121, "pref_name": "(E)-7-METHOXY-2-(3,4,5-TRIMETHOXYSTYRYL)-4HCHROMEN-4-ONE", "inchikey": "ZIELBSWDVHGGFO-AATRIKPKSA-N", "inchi": "InChI=1S/C21H20O6/c1-23-14-7-8-16-17(22)11-15(27-18(16)12-14)6-5-13-9-19(24-2)21(26-4)20(10-13)25-3/h5-12H,1-4H3/b6-5+", "smiles": "COc1ccc2C(=O)C=C(Oc2c1)\\C=C\\c3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3447156, "pref_name": "RS-TRANS-4-CHLORO-N-(4-CHLOROBENZYL)-N-METHYLPENT-2-ENAMIDE ", "inchikey": "DFOIYGKSFYAGQI-FPYGCLRLSA-N", "inchi": "InChI=1S/C13H15Cl2NO/c1-10(14)3-8-13(17)16(2)9-11-4-6-12(15)7-5-11/h3-8,10H,9H2,1-2H3/b8-3+", "smiles": "CC(Cl)\\C=C\\C(=O)N(C)Cc1ccc(Cl)cc1"}, {"compound_id": 3435603, "pref_name": "(E)-2-(2-((3-(4-TERT-BUTYLPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "APZYNWQUHCAQST-WEMUOSSPSA-N", "inchi": "InChI=1S/C25H30N4O3/c1-25(2,3)19-13-11-17(12-14-19)21-15-22(29(5)27-21)32-16-18-9-7-8-10-20(18)23(28-31-6)24(30)26-4/h7-15H,16H2,1-6H3,(H,26,30)/b28-23+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(nn2C)c3ccc(cc3)C(C)(C)C"}, {"compound_id": 3252084, "pref_name": "CYCLOHEXADECANE", "inchikey": "JJWIOXUMXIOXQN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h1-16H2", "smiles": "C1CCCCCCCCCCCCCCC1"}, {"compound_id": 2125071, "pref_name": "PROMAZINE HYDROCHLORIDE", "inchikey": "JIVSXRLRGOICGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2S.ClH/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19;/h3-6,8-11H,7,12-13H2,1-2H3;1H", "smiles": "CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl"}, {"compound_id": 3211493, "pref_name": "BIS(2,6-DIISOPROPYLPHENYL)CARBODIIMIDE", "inchikey": "XLDBGFGREOMWSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)26-15-27-25-22(18(5)6)13-10-14-23(25)19(7)8/h9-14,16-19H,1-8H3", "smiles": "CC(C)c1cccc(C(C)C)c1N=C=Nc1c(cccc1C(C)C)C(C)C"}, {"compound_id": 3204319, "pref_name": "TRICHLORO(CHLOROPHENYL)SILANE", "inchikey": "NYQDBZQWFXNBRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4Cl4Si/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H", "smiles": "ClC=1C=CC=CC1[Si](Cl)(Cl)Cl"}, {"compound_id": 3209874, "pref_name": "ISOPROPYL THIIRANEOCTANOATE", "inchikey": "PRGWGGUPVKSNMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O2S/c1-4-5-6-7-9-12-15-19-20(24-19)16-13-10-8-11-14-17-21(22)23-18(2)3/h18-20H,4-17H2,1-3H3", "smiles": "CCCCCCCCC1SC1CCCCCCCC(=O)OC(C)C"}, {"compound_id": 3203373, "pref_name": "BENZO[A]PYRENE-4,5-EPOXIDE", "inchikey": "XGZQLNASOQVQTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H", "smiles": "c1ccc2c(c1)cc1c3c2ccc2cccc(c32)C2C1O2"}, {"compound_id": 3205202, "pref_name": "PENTYL 3-(3-METHYLBUTOXY)BUTYRATE", "inchikey": "JLBRCEFDGLMHPI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O3/c1-5-6-7-9-17-14(15)11-13(4)16-10-8-12(2)3/h12-13H,5-11H2,1-4H3", "smiles": "O=C(OCCCCC)CC(OCCC(C)C)C"}, {"compound_id": 3259594, "pref_name": "METHANEDITHIOL DIACETATE", "inchikey": "VKHBHEJHXRMVGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2S2/c1-4(6)8-3-9-5(2)7/h3H2,1-2H3", "smiles": "CC(=O)SCSC(C)=O"}, {"compound_id": 3446299, "pref_name": "(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(1-(FURAN-2-YL)-3-P-TOLYLUREIDO)-4-(METHYLTHIO)BUTANAMIDE", "inchikey": "DKWMNZMDJXCMND-HACFKLNRSA-N", "inchi": "InChI=1S/C34H42N4O8S/c1-21-12-14-23(15-13-21)36-33(41)38(27-11-8-17-42-27)25(16-18-47-4)31(40)37-24(19-26(35)39)28-29(43-20-22-9-6-5-7-10-22)30-32(44-28)46-34(2,3)45-30/h5-15,17,24-25,28-30,32H,16,18-20H2,1-4H3,(H2,35,39)(H,36,41)(H,37,40)/t24-,25-,28-,29+,30-,32-/m0/s1", "smiles": "CSCC[C@H](N(C(=O)Nc1ccc(C)cc1)c2occc2)C(=O)N[C@@H](CC(=O)N)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5"}, {"compound_id": 3453655, "pref_name": "PROPYL 3-(4-ISOPROPYLPHENYL)ACRYLATE", "inchikey": "BUQJESJWQMDWFS-JXMROGBWSA-N", "inchi": "InChI=1S/C15H20O2/c1-4-11-17-15(16)10-7-13-5-8-14(9-6-13)12(2)3/h5-10,12H,4,11H2,1-3H3/b10-7+", "smiles": "CCCOC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3438293, "pref_name": "7-CHLORO-3-(4-NITROBENZYLIDENEAMINO)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "AWKQRZIJDOHYHU-YDZHTSKRSA-N", "inchi": "InChI=1S/C21H13ClN4O3/c22-16-8-11-18-19(12-16)24-20(15-4-2-1-3-5-15)25(21(18)27)23-13-14-6-9-17(10-7-14)26(28)29/h1-13H/b23-13+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\N2C(=O)c3ccc(Cl)cc3N=C2c4ccccc4)cc1"}, {"compound_id": 3220680, "pref_name": "SODIUM [1R-(1A,4A\u00df,4BA,10AA)]-1,2,3,4,4A,4B,5,9,10,10A-DECAHYDRO-7-ISOPROPYL-1,4A-DIMETHYLPHENANTHREN-1-CARBOXYLATE", "inchikey": "RWWVEQKPFPXLGL-ONCXSQPRSA-N", "inchi": "InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1", "smiles": "[Na+].CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C([O-])=O"}, {"compound_id": 2321091, "pref_name": "ALUMINUM CHLORIDE", "inchikey": "JGDITNMASUZKPW-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.3ClH.6H2O/h;3*1H;6*1H2/q+3;;;;;;;;;/p-3", "smiles": "O.O.O.O.O.O.[Al+3].[Cl-].[Cl-].[Cl-]"}, {"compound_id": 3438005, "pref_name": "2-(3,5-DIMETHOXYBENZYLTHIO)-6-OXO-4-O-TOLYL-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "OQANIMCCVZGLDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O3S/c1-13-6-4-5-7-17(13)19-18(11-22)20(25)24-21(23-19)28-12-14-8-15(26-2)10-16(9-14)27-3/h4-10H,12H2,1-3H3,(H,23,24,25)", "smiles": "COc1cc(CSC2=NC(=C(C#N)C(=O)N2)c3ccccc3C)cc(OC)c1"}, {"compound_id": 3255605, "pref_name": "3-HYDROXYBUTYRYL-COENZYME A", "inchikey": "QHHKKMYHDBRONY-RMNRSTNRSA-N", "inchi": "InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1", "smiles": "CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23"}, {"compound_id": 3241245, "pref_name": "6-AMINO-5-[[3-[(ETHYLPHENYLAMINO)SULPHONYL]-4-METHYLPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "PWFWWHXAGXSDNN-XKMLEZSRSA-N", "inchi": "InChI=1S/C25H24N4O6S2/c1-3-16-6-4-5-7-21(16)29-36(31,32)23-13-18(10-8-15(23)2)27-28-25-20(26)11-9-17-12-19(37(33,34)35)14-22(30)24(17)25/h4-14,24,26-27,29H,3H2,1-2H3,(H,33,34,35)/b26-20?,28-25-", "smiles": "CCc1ccccc1N[S](=O)(=O)c2cc(NNC3=C4C(=O)C=C(C=C4C=CC3=N)[S](O)(=O)=O)ccc2C"}, {"compound_id": 3262470, "pref_name": "PROPANIL", "inchikey": "LFULEKSKNZEWOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)", "smiles": "CCC(=O)Nc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3434858, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-1-(1H-IMIDAZOL-1-YL)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "KQVAZOLXZNRDGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17Cl2N5O2/c21-15-1-3-16(4-2-15)29-17-5-6-18(19(22)9-17)20(28,10-26-8-7-23-13-26)11-27-14-24-12-25-27/h1-9,12-14,28H,10-11H2", "smiles": "OC(Cn1ccnc1)(Cn2cncn2)c3ccc(Oc4ccc(Cl)cc4)cc3Cl"}, {"compound_id": 3439394, "pref_name": "1-(MORPHOLINOMETHYL)-3,5,5-TRIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "VIIOIHCFAQVEBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N3O3/c30-24-26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)28(20-27-16-18-32-19-17-27)25(31)29(24)23-14-8-3-9-15-23/h1-15H,16-20H2", "smiles": "O=C1N(CN2CCOCC2)C(C(=O)N1c3ccccc3)(c4ccccc4)c5ccccc5"}, {"compound_id": 3260770, "pref_name": "N,N-DIMETHYL-P-VINYLPHENETHYLAMINE", "inchikey": "OHDSHGBRKMRPHC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17N/c1-4-11-5-7-12(8-6-11)9-10-13(2)3/h4-8H,1,9-10H2,2-3H3", "smiles": "C=CC1=CC=C(C=C1)CCN(C)C"}, {"compound_id": 3434938, "pref_name": "N-((4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYL)CARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WKKYPRGWHBSESH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl2F3N6O3/c1-9-6-10(21)7-11(17(32)26-2)15(9)28-19(34)29-18(33)13-8-14(20(23,24)25)30-31(13)16-12(22)4-3-5-27-16/h3-8H,1-2H3,(H,26,32)(H2,28,29,33,34)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)NC(=O)c2cc(nn2c3ncccc3Cl)C(F)(F)F"}, {"compound_id": 3455647, "pref_name": "5-(2,6-DIFLUOROPHENYL)-2-(3-METHYL-4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "FWYRWZHVKMTMGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9F5N2O2S/c1-8-7-9(5-6-12(8)25-16(19,20)21)23-15(24)22-14(26-23)13-10(17)3-2-4-11(13)18/h2-7H,1H3", "smiles": "Cc1cc(ccc1OC(F)(F)F)N2SC(=NC2=O)c3c(F)cccc3F"}, {"compound_id": 3231026, "pref_name": "HEXADECANAMIDE, N-(3,5-DICHLORO-4-ETHYL-2-HYDROXYPHENYL)-", "inchikey": "XNIGXYXNGOOKMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H39Cl2NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)27-21-18-20(25)19(4-2)23(26)24(21)29/h18,29H,3-17H2,1-2H3,(H,27,28)", "smiles": "CCCCCCCCCCCCCCCC(=O)Nc1cc(Cl)c(CC)c(Cl)c1O"}, {"compound_id": 3459506, "pref_name": "N2,N4-BIS(4-IMINO-1,2-DIMETHYL-1,4-DIHYDROQUINOLIN-6-YL)-6-(METHYLTHIO)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "UCPCOCFNQYVWNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N9S/c1-14-10-20(27)18-12-16(6-8-22(18)34(14)3)29-24-31-25(33-26(32-24)36-5)30-17-7-9-23-19(13-17)21(28)11-15(2)35(23)4/h6-13,27-28H,1-5H3,(H2,29,30,31,32,33)", "smiles": "CSc1nc(Nc2ccc3N(C)C(=CC(=N)c3c2)C)nc(Nc4ccc5N(C)C(=CC(=N)c5c4)C)n1"}, {"compound_id": 3453589, "pref_name": "(Z)-2,3-DICHLORO-N-(OXAZOLIDIN-2-YLIDENE)ANILINE", "inchikey": "IIIUTCHLRIAOKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2N2O/c10-6-2-1-3-7(8(6)11)13-9-12-4-5-14-9/h1-3H,4-5H2,(H,12,13)", "smiles": "Clc1cccc(\\N=C/2\\NCCO2)c1Cl"}, {"compound_id": 3240402, "pref_name": "1-[(6-AMINOTRIMETHYLHEXYL)AMINO]PROPAN-2-OL", "inchikey": "VUPRLSYOWHGDBC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H28N2O/c1-10(7-5-6-8-13)12(3,4)14-9-11(2)15/h10-11,14-15H,5-9,13H2,1-4H3", "smiles": "OC(C)CNC(C)(C)C(C)CCCCN"}, {"compound_id": 3230841, "pref_name": "9-FLUORO-11\u00df,17,21-TRIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-PIVALATE", "inchikey": "XMQRFWOHEPJZPS-WDTKEXHNSA-N", "inchi": "InChI=1/C27H37FO6/c1-15-11-19-18-8-7-16-12-17(29)9-10-24(16,5)26(18,28)20(30)13-25(19,6)27(15,33)21(31)14-34-22(32)23(2,3)4/h9-10,12,15,18-20,30,33H,7-8,11,13-14H2,1-6H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)C(C)(C)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3432540, "pref_name": "OXYFLUORFEN", "inchikey": "OQMBBFQZGJFLBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3", "smiles": "CCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3430710, "pref_name": "1-CYCLOPROPYL-7-(4-(2,3-DIHYDROBENZO[B][1,4]DIOXINE-2-CARBONYL)PIPERAZIN-1-YL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "DQMNVMAKKRKUAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N4O8/c31-24-16-11-20(30(35)36)19(12-18(16)29(15-5-6-15)13-17(24)26(33)34)27-7-9-28(10-8-27)25(32)23-14-37-21-3-1-2-4-22(21)38-23/h1-4,11-13,15,23H,5-10,14H2,(H,33,34)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(=O)C5COc6ccccc6O5)c(cc3C1=O)[N+](=O)[O-]"}, {"compound_id": 3246308, "pref_name": "4-HYDROXY-N-ISOPROPYL-3-NITROBENZENESULPHONAMIDE", "inchikey": "PWONTUXZZVKGDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O5S/c1-6(2)10-17(15,16)7-3-4-9(12)8(5-7)11(13)14/h3-6,10,12H,1-2H3", "smiles": "CC(C)NS(=O)(=O)c1cc(c(O)cc1)[N+](=O)[O-]"}, {"compound_id": 3433347, "pref_name": "8-CL-4-VAL-D-DIBOA", "inchikey": "LHLBSQSYBCWKLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClNO4/c1-2-3-7-18-13(17)15-10-6-4-5-9(14)12(10)19-8-11(15)16/h4-6H,2-3,7-8H2,1H3", "smiles": "CCCCOC(=O)N1C(=O)COc2c(Cl)cccc12"}, {"compound_id": 3245190, "pref_name": "BENZYL OCTYL PHTHALATE", "inchikey": "WHHSHXMIKFVAEK-UHFFFAOYSA-N", "inchi": "InChI=1/C23H28O4/c1-2-3-4-5-6-12-17-26-22(24)20-15-10-11-16-21(20)23(25)27-18-19-13-8-7-9-14-19/h7-11,13-16H,2-6,12,17-18H2,1H3", "smiles": "O=C(OCC=1C=CC=CC1)C=2C=CC=CC2C(=O)OCCCCCCCC"}, {"compound_id": 3453855, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((2,2,2-TRIFLUOROETHOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "HNDYLCCQWRONRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15F3N4O6S2/c1-25-9-5-10(26-2)19-12(18-9)20-13(22)21-29(23,24)11-8(3-4-28-11)6-27-7-14(15,16)17/h3-5H,6-7H2,1-2H3,(H2,18,19,20,21,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCC(F)(F)F)n1"}, {"compound_id": 3246256, "pref_name": "3-CYANOBENZOIC ACID", "inchikey": "GYLKKXHEIIFTJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)", "smiles": "OC(=O)c1cc(ccc1)C#N"}, {"compound_id": 3209464, "pref_name": "ETHYL 4-HYDROXYPIPERIDINE-1-CARBOXYLATE", "inchikey": "QABJNOSERNVHDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h7,10H,2-6H2,1H3", "smiles": "CCOC(=O)N1CCC(O)CC1"}, {"compound_id": 3456110, "pref_name": "(E)-PHENYL 2-(1-(METHOXYIMINO)-2-(METHYLAMINO)-2-OXOETHYL)BENZOATE", "inchikey": "IHERYORISZJXBT-XDJHFCHBSA-N", "inchi": "InChI=1S/C17H16N2O4/c1-18-16(20)15(19-22-2)13-10-6-7-11-14(13)17(21)23-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,18,20)/b19-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1C(=O)Oc2ccccc2"}, {"compound_id": 3245896, "pref_name": "DODECANAMIDE, N-(2-AMINOETHYL)-", "inchikey": "DESVYRJXTAYBFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30N2O/c1-2-3-4-5-6-7-8-9-10-11-14(17)16-13-12-15/h2-13,15H2,1H3,(H,16,17)", "smiles": "CCCCCCCCCCCC(=O)NCCN"}, {"compound_id": 3196031, "pref_name": "SODIUM 4-[(1-BENZOYL-2,7-DIHYDRO-4-METHYL-2,7-DIOXO-3H-DIBENZ[F,IJ]ISOQUINOLIN-6-YL)AMINO]TOLUENE-3-SULPHONATE", "inchikey": "PMPJHLRSBZONMN-UHFFFAOYSA-M", "inchi": "InChI=1/C31H22N2O6S.Na/c1-16-12-13-21(23(14-16)40(37,38)39)32-22-15-17(2)28-26-24(19-10-6-7-11-20(19)30(35)25(22)26)27(31(36)33-28)29(34)18-8-4-3-5-9-18;/h3-15,32H,1-2H3,(H,33,36)(H,37,38,39);/q;+1/p-1", "smiles": "[Na+].O=C1NC2=C(C=C(NC3=CC=C(C=C3S(=O)(=O)[O-])C)C=4C(=O)C=5C=CC=CC5C(=C1C(=O)C=6C=CC=CC6)C24)C"}, {"compound_id": 3222950, "pref_name": "SOLVENT RED 130", "inchikey": "JWDRHMSBEGQXIM-LGUIANCVSA-L", "inchi": "InChI=1S/2C21H23N6O6S.Cr.Na/c2*1-5-21(3,4)13-9-16(19(28)17(10-13)27(30)31)23-24-18-12(2)25-26(20(18)29)14-7-6-8-15(11-14)34(22,32)33;;/h2*6-11,28H,5H2,1-4H3,(H2,22,32,33);;/q2*-1;+3;+1/p-2/b2*24-23+;;", "smiles": "[Na+].[Cr+3].CCC(C)(C)C1=CC(=C([O-])C(=C1)N=N[C-]1C(C)=NN(C1=O)C1=CC(=CC=C1)S(N)(=O)=O)[N+]([O-])=O.CCC(C)(C)C1=CC(=C([O-])C(=C1)N=N[C-]1C(C)=NN(C1=O)C1=CC(=CC=C1)S(N)(=O)=O)[N+]([O-])=O"}, {"compound_id": 3247166, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, 4-SULFO-, 2-DODECYL ESTER, DISODIUM SALT", "inchikey": "FKUITBKKFLKVMS-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H30O7S/c1-2-3-4-5-6-7-8-9-10-11-14-27-20(23)18-15-16(28(24,25)26)12-13-17(18)19(21)22/h12-13,15H,2-11,14H2,1H3,(H,21,22)(H,24,25,26)", "smiles": "[Na+].[Na+].CCCCCCCCCCCCOC(=O)c1cc(ccc1C(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3244305, "pref_name": "2-(1H-PYRROL-1-YL)ANILINE", "inchikey": "GDMZHPUPLWQIBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c11-9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,11H2", "smiles": "Nc1c(cccc1)n1cccc1"}, {"compound_id": 3457599, "pref_name": "ACONITANE-3,8,13,14,15-PENTOL,20-ETHYL-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY-PENTAACETATE(ESTER)(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)", "inchikey": "MCVSISBFKCPEKX-LUXXCJAMSA-N", "inchi": "InChI=1S/C35H51NO14/c1-11-36-14-32(15-42-7)22(46-16(2)37)12-23(43-8)34-21-13-33(49-19(5)40)29(47-17(3)38)24(21)35(50-20(6)41,31(30(33)45-10)48-18(4)39)25(28(34)36)26(44-9)27(32)34/h21-31H,11-15H2,1-10H3/t21-,22-,23+,24-,25-,26+,27-,28?,29-,30+,31+,32+,33-,34+,35-/m1/s1", "smiles": "CCN1C[C@]2(COC)[C@@H](C[C@H](OC)[C@@]34[C@@H]5C[C@]6(OC(=O)C)[C@@H](OC)[C@H](OC(=O)C)[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)C)[C@H]([C@H](OC)[C@H]23)C14)OC(=O)C"}, {"compound_id": 3247884, "pref_name": "BENZENEACETIC ACID, 4-HYDROXY-, ETHYL ESTER", "inchikey": "HYUPPKVFCGIMDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3", "smiles": "CCOC(=O)Cc1ccc(O)cc1"}, {"compound_id": 3436793, "pref_name": "2,5-BIS(2,4-DIHYDROXYBENZYLIDENE)CYCLOPENTANONE", "inchikey": "UNMLGKVMYUSHGT-FNCQTZNRSA-N", "inchi": "InChI=1S/C19H16O5/c20-15-5-3-11(17(22)9-15)7-13-1-2-14(19(13)24)8-12-4-6-16(21)10-18(12)23/h3-10,20-23H,1-2H2/b13-7+,14-8+", "smiles": "Oc1ccc(\\C=C\\2/CC\\C(=C/c3ccc(O)cc3O)\\C2=O)c(O)c1"}, {"compound_id": 3234506, "pref_name": "BUTANE, 1,1'-SULFINYLBIS-", "inchikey": "LOWMYOWHQMKBTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18OS/c1-3-5-7-10(9)8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCS(=O)CCCC"}, {"compound_id": 2321097, "pref_name": "GALICAFTOR", "inchikey": "QVDYQHXNAQHIKH-TZIWHRDSSA-N", "inchi": "InChI=1S/C28H21F4NO7/c29-26(30)37-17-6-7-18-19(13-21(38-22(18)12-17)14-1-3-15(4-2-14)24(34)35)33-25(36)27(9-10-27)16-5-8-20-23(11-16)40-28(31,32)39-20/h1-8,11-12,19,21,26H,9-10,13H2,(H,33,36)(H,34,35)/t19-,21-/m1/s1", "smiles": "O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC(F)F)cc3O2)cc1"}, {"compound_id": 3431223, "pref_name": "3-(3,4-DIMETHYLPHENYL)-2-(4-(METHYLSULFONYL)PHENYL)-1H-INDOLE", "inchikey": "LVZLWERZHBFTMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21NO2S/c1-15-8-9-18(14-16(15)2)22-20-6-4-5-7-21(20)24-23(22)17-10-12-19(13-11-17)27(3,25)26/h4-14,24H,1-3H3", "smiles": "Cc1ccc(cc1C)c2c([nH]c3ccccc23)c4ccc(cc4)S(=O)(=O)C"}, {"compound_id": 3219398, "pref_name": "SORBITAN TRIISOSTEA- RATE", "inchikey": "QWSHIYVIOOXKLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C60H114O8/c1-51(2)43-37-31-25-19-13-7-10-16-22-28-34-40-46-56(62)66-54(49-61)59-60(68-58(64)48-42-36-30-24-18-12-9-15-21-27-33-39-45-53(5)6)55(50-65-59)67-57(63)47-41-35-29-23-17-11-8-14-20-26-32-38-44-52(3)4/h51-55,59-61H,7-50H2,1-6H3/t54-,55+,59-,60-/m1/s1", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]1OC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3256059, "pref_name": "ALPHA-METHYL-<U+03B3>-BUTYROLACTONE", "inchikey": "QGLBZNZGBLRJGS-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3", "smiles": "O=C1OCCC1C"}, {"compound_id": 2127472, "pref_name": "NAFTOPIDIL", "inchikey": "HRRBJVNMSRJFHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3", "smiles": "COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1"}, {"compound_id": 3230515, "pref_name": "N-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]-O-ISOPROPYL-L-THREONINE", "inchikey": "XNZOLOOOHPFSGH-LGTGAQBVSA-N", "inchi": "InChI=1/C22H25NO5/c1-13(2)28-14(3)20(21(24)25)23-22(26)27-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,13-14,19-20H,12H2,1-3H3,(H,23,26)(H,24,25)", "smiles": "O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)C(OC(C)C)C"}, {"compound_id": 3223958, "pref_name": "HYDROXYLAMINE, O-[(2E)-3-CHLORO-2-PROPENYL]-, HYDR", "inchikey": "HTZKADISVSIMGP-OWOJBTEDSA-N", "inchi": "InChI=1S/C3H5Cl2NO/c4-2-1-3-7-6-5/h1-2,6H,3H2/b2-1+", "smiles": "ClNOCC=CCl"}, {"compound_id": 3231534, "pref_name": "18-DEOXYPALUSTRINE", "inchikey": "CNKJXFDDDAFHPG-HZPDHXFCSA-N", "inchi": "InChI=1S/C17H31N3O/c1-2-7-15-8-5-9-16-14-17(21)19-12-4-3-10-18-11-6-13-20(15)16/h5,9,15-16,18H,2-4,6-8,10-14H2,1H3,(H,19,21)/t15-,16-/m1/s1", "smiles": "O=C1NCCCCNCCCN2[C@H](CCC)CC=C[C@@H]2C1"}, {"compound_id": 3212888, "pref_name": "2-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]PHENYL]SULPHONYL]ETHYL HYDROGEN SULPHATE", "inchikey": "KARQWNJBJZMXNE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10Cl2N4O6S2/c12-9-15-10(13)17-11(16-9)14-7-1-3-8(4-2-7)24(18,19)6-5-23-25(20,21)22/h1-4H,5-6H2,(H,20,21,22)(H,14,15,16,17)", "smiles": "O=S(=O)(O)OCCS(=O)(=O)C1=CC=C(C=C1)NC=2N=C(Cl)N=C(Cl)N2"}, {"compound_id": 3239520, "pref_name": "N'-NITROSONORNICOTINE", "inchikey": "XKABJYQDMJTNGQ-VIFPVBQESA-N", "inchi": "InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2/t9-/m0/s1", "smiles": "O=NN1CCC[C@H]1C1=CC=CN=C1"}, {"compound_id": 3448916, "pref_name": "N-{5-[2-(1-PIPERIDINESULFAMOYL)-4,5-DIMETHOXY-BENZYL]-1,3,4-THIADIAZOL-2-YL}-N-(P-TRIFLUOROMETHYLPHENYL)AMINE", "inchikey": "MFSRSSITDVVOMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25F3N4O4S2/c1-33-18-12-15(20(14-19(18)34-2)36(31,32)30-10-4-3-5-11-30)13-21-28-29-22(35-21)27-17-8-6-16(7-9-17)23(24,25)26/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,27,29)", "smiles": "COc1cc(Cc2nnc(Nc3ccc(cc3)C(F)(F)F)s2)c(cc1OC)S(=O)(=O)N4CCCCC4"}, {"compound_id": 3259654, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-[ETHYL[(NONAFLUOROBUTYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "DSOQNQBWSKFGJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14F9NO4S/c1-4-22(5-6-26-8(23)7(2)3)27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h2,4-6H2,1,3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C(=C)C)C"}, {"compound_id": 2125907, "pref_name": "BAFETINIB", "inchikey": "ZGBAJMQHJDFTQJ-DEOSSOPVSA-N", "inchi": "InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1", "smiles": "Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1"}, {"compound_id": 3444048, "pref_name": "7-ACETOXY-4',5-DIHYDROXYGENISTEIN", "inchikey": "BBJCHWFLOBUOST-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O6/c1-9(18)23-12-6-14(20)16-15(7-12)22-8-13(17(16)21)10-2-4-11(19)5-3-10/h2-8,19-20H,1H3", "smiles": "CC(=O)Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(O)cc3"}, {"compound_id": 3431012, "pref_name": "ALLYLANISOLE", "inchikey": "VASBMTKQLWDLDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-2-3-9-11-10-7-5-4-6-8-10/h2,4-8H,1,3,9H2", "smiles": "C=CCCOc1ccccc1"}, {"compound_id": 3218925, "pref_name": "3-(ACETYLAMINO)-N-(7-HYDROXY-1-NAPHTHYL)BENZAMIDE", "inchikey": "QXWNWVHZMMVIQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O3/c1-12(22)20-15-6-2-5-14(10-15)19(24)21-18-7-3-4-13-8-9-16(23)11-17(13)18/h2-11,23H,1H3,(H,20,22)(H,21,24)", "smiles": "CC(=O)Nc1cccc(c1)C(=O)Nc1c2cc(O)ccc2ccc1"}, {"compound_id": 3247695, "pref_name": "3-(2-{[(2-METHOXYPHENYL)METHYL]AMINO}ETHYL)QUINAZOLINE-2,4(1H,3H)-DIONE", "inchikey": "NUAJBITWGGTZCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3/c1-24-16-9-5-2-6-13(16)12-19-10-11-21-17(22)14-7-3-4-8-15(14)20-18(21)23/h2-9,19H,10-12H2,1H3,(H,20,23)", "smiles": "COC1=CC=CC=C1CNCCN2C(=O)C3=CC=CC=C3NC2=O"}, {"compound_id": 3448321, "pref_name": "6-BROMO-7-METHYL-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "NHVAXDSFZCROBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7BrN2O2/c1-6-8(13)9-10(12(17)11(6)16)15-5-3-2-4-7(15)14-9/h2-5H,1H3", "smiles": "CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3430717, "pref_name": "1-TERT-BUTYL-7-(4-(6-CHLORO-1,2-DIHYDRO-2-OXOBENZO[D]IMIDAZOL-3-YL)PIPERIDIN-1-YL)-1,4-DIHYDRO-6-NITRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "ZMDOTOWUYLHRIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26ClN5O6/c1-26(2,3)30-13-17(24(34)35)23(33)16-11-22(32(37)38)21(12-20(16)30)29-8-6-15(7-9-29)31-19-5-4-14(27)10-18(19)28-25(31)36/h4-5,10-13,15H,6-9H2,1-3H3,(H,28,36)(H,34,35)", "smiles": "CC(C)(C)N1C=C(C(=O)O)C(=O)c2cc(c(cc12)N3CCC(CC3)N4C(=O)Nc5cc(Cl)ccc45)[N+](=O)[O-]"}, {"compound_id": 3251645, "pref_name": "BUTYL 2,3,4,4-TETRACHLORO-3-BUTENOATE", "inchikey": "ABQQFYPRVNNXNU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10Cl4O2/c1-2-3-4-14-8(13)6(10)5(9)7(11)12/h6H,2-4H2,1H3", "smiles": "O=C(OCCCC)C(Cl)C(Cl)=C(Cl)Cl"}, {"compound_id": 2128380, "pref_name": "TAZOBACTAM", "inchikey": "LPQZKKCYTLCDGQ-WEDXCCLWSA-N", "inchi": "InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1", "smiles": "C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O"}, {"compound_id": 3250013, "pref_name": "4-METHOXYPYRIDINE N-OXIDE", "inchikey": "BOFAIBPJCWFJFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3", "smiles": "COc1cc[n+]([O-])cc1"}, {"compound_id": 3196925, "pref_name": "3-HYDROXY-A-METHYL-3-PHENYLALANINE", "inchikey": "CAHPJJJZLQXPKS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)", "smiles": "O=C(O)C(N)(C)CC=1C=CC=C(O)C1"}, {"compound_id": 3244716, "pref_name": "S-(4-METHYLPHENYL) ETHANETHIOATE", "inchikey": "XSQUNQSLEIFIHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10OS/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3", "smiles": "CC(=O)Sc1ccc(C)cc1"}, {"compound_id": 3207309, "pref_name": "MIBOLERONE", "inchikey": "PTQMMNYJKCSPET-OMHQDGTGSA-N", "inchi": "InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1", "smiles": "C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12"}, {"compound_id": 3432683, "pref_name": "CLAUSZOLINE C", "inchikey": "BWOCIAHZUOFDLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO4/c1-19-9-4-5-10-11-7-12(16(18)21-3)15(20-2)8-14(11)17-13(10)6-9/h4-8,17H,1-3H3", "smiles": "COC(=O)c1cc2c(cc1OC)[nH]c3cc(OC)ccc23"}, {"compound_id": 3444533, "pref_name": "3-BENZYL-2-[N'-(4-NITRO-BENZYLIDENE)-HYDRAZINO]-3H-QUINAZOLIN-4-ONE", "inchikey": "DNRUEXIREGUMSU-OEAKJJBVSA-N", "inchi": "InChI=1S/C22H17N5O3/c28-21-19-8-4-5-9-20(19)24-22(26(21)15-17-6-2-1-3-7-17)25-23-14-16-10-12-18(13-11-16)27(29)30/h1-14H,15H2,(H,24,25)/b23-14+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\NC2=Nc3ccccc3C(=O)N2Cc4ccccc4)cc1"}, {"compound_id": 3260502, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-BIS[(4-BUTYLPHENYL)AMINO]-", "inchikey": "GRXYPNCZCDBAOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34N2O2/c1-3-5-9-23-15-19-25(20-16-23)35-29-13-7-11-27-31(29)33(37)28-12-8-14-30(32(28)34(27)38)36-26-21-17-24(18-22-26)10-6-4-2/h7-8,11-22,35-36H,3-6,9-10H2,1-2H3", "smiles": "CCCCc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(CCCC)cc4)c2C3=O)cc1"}, {"compound_id": 3262049, "pref_name": "4A,7-ETHANO-4AH-NAPHTH[1,8A-B]OXIRENE, OCTAHYDRO-4,4,7-TRIMETHYL-", "inchikey": "KGWCEBVNLVTVQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-12(2)5-4-11-15(16-11)10-13(3)6-8-14(12,15)9-7-13/h11H,4-10H2,1-3H3", "smiles": "CC12CCC3(CC1)C(C)(C)CCC4OC34C2"}, {"compound_id": 3214173, "pref_name": "2-(4,5-DIAMINO-1H-PYRAZOL-1-YL)ETHAN-1-OL", "inchikey": "KDBUTNSQYYLYOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N4O/c6-4-3-8-9(1-2-10)5(4)7/h3,10H,1-2,6-7H2", "smiles": "Nc1cnn(CCO)c1N"}, {"compound_id": 3214306, "pref_name": "4-[[4-(DIMETHYLAMINO)PHENYL][4-(DIMETHYLIMINIO)CYCLOHEXA-2,5-DIEN-1-YLIDENE]METHYL]-N,N,N-TRIMETHYLANILINIUM DICHLORIDE", "inchikey": "DWCZIOOZPIDHAB-UHFFFAOYSA-L", "inchi": "InChI=1/C26H33N3.2ClH/c1-27(2)23-14-8-20(9-15-23)26(21-10-16-24(17-11-21)28(3)4)22-12-18-25(19-13-22)29(5,6)7;;/h8-19H,1-7H3;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].C=1C=C(C=CC1C(=C2C=CC(C=C2)=[N+](C)C)C3=CC=C(C=C3)[N+](C)(C)C)N(C)C"}, {"compound_id": 3199519, "pref_name": 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"InChI=1S/C11H21N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)", "smiles": "S(c1nc(nc(n1)NC(C)C(C)C)NCC)C"}, {"compound_id": 3216734, "pref_name": "11H-INDENO[1,2-B]QUINOLINE", "inchikey": "KUZOQBPSADEASZ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11N/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15(12)17-16(13)14/h1-8,10H,9H2", "smiles": "N=1C=2C=CC=CC2C=C3C1C=4C=CC=CC4C3"}, {"compound_id": 2321270, "pref_name": "EBROTIDINE", "inchikey": "ZQHFZHPUZXNPMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21)", "smiles": "NC(N)=Nc1nc(CSCCN/C=N/S(=O)(=O)c2ccc(Br)cc2)cs1"}, {"compound_id": 3257050, "pref_name": "AGARIC ACID", "inchikey": "HZLCGUXUOFWCCN-UHFFFAOYNA-N", "inchi": "InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t18-,22+/m1/s1", "smiles": 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{"compound_id": 3233123, "pref_name": "2,4-DIMETHYLCYCLOHEXANEMETHANOL", "inchikey": "DGEPZINOUXMMAS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O/c1-7-3-4-9(6-10)8(2)5-7/h7-10H,3-6H2,1-2H3", "smiles": "OCC1CCC(C)CC1C"}, {"compound_id": 3432074, "pref_name": "17-(MORPHOLIN-4-YLMETHYL)-17-AZAPENTACYCLO[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]NONADECA-2,4,6,9,11,13-HEXAENE-16,18-DIONE ", "inchikey": "RLXUYDVKRCTESJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O3/c26-22-20-18-14-5-1-2-6-15(14)19(17-8-4-3-7-16(17)18)21(20)23(27)25(22)13-24-9-11-28-12-10-24/h1-8,18-21H,9-13H2", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1CN6CCOCC6"}, {"compound_id": 2126903, "pref_name": "HE3286", "inchikey": "JJKOQZHWYLMASZ-FJWDNACWSA-N", "inchi": "InChI=1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3202149, "pref_name": "1-METHYL-2-(2-METHYLPROPOXY)ETHYL 2-CHLOROPROPIONATE", "inchikey": "KBLCCQZNLNBPCW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19ClO3/c1-7(2)5-13-6-8(3)14-10(12)9(4)11/h7-9H,5-6H2,1-4H3", "smiles": "O=C(OC(C)COCC(C)C)C(Cl)C"}, {"compound_id": 3239498, "pref_name": "LOZILUREA", "inchikey": "ATMWYLVZVAXVDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O/c1-2-12-10(14)13-7-8-4-3-5-9(11)6-8/h3-6H,2,7H2,1H3,(H2,12,13,14)", "smiles": "CCNC(=O)NCc1cccc(Cl)c1"}, {"compound_id": 2124615, "pref_name": "METHAMPHETAMINE HYDROCHLORIDE", "inchikey": "TWXDDNPPQUTEOV-FVGYRXGTSA-N", "inchi": "InChI=1S/C10H15N.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H/t9-;/m0./s1", "smiles": "CN[C@@H](C)Cc1ccccc1.Cl"}, {"compound_id": 3261917, "pref_name": "1-IODO-2,3,5,6-TETRAMETHYLBENZENE", "inchikey": "MCRSYYLHVQGFNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13I/c1-6-5-7(2)9(4)10(11)8(6)3/h5H,1-4H3", "smiles": "Cc1cc(C)c(C)c(I)c1C"}, {"compound_id": 3240603, "pref_name": "1-(ISOPROPYL)-4-PIPERIDONE", "inchikey": "CCDBCHAQIXKJCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO/c1-7(2)9-5-3-8(10)4-6-9/h7H,3-6H2,1-2H3", "smiles": "CC(C)[NH+]1CCC(=O)CC1"}, {"compound_id": 3437957, "pref_name": "(Z)-6-CHLORO-3-(3,4-DIHYDROXYBENZYLIDENE)-2-(3,4-DIHYDROXYPHENYL)CHROMAN-4-ONE", "inchikey": "VXQFWSDHUIQSQG-VIZOYTHASA-N", "inchi": "InChI=1S/C22H15ClO6/c23-13-3-6-20-14(10-13)21(28)15(7-11-1-4-16(24)18(26)8-11)22(29-20)12-2-5-17(25)19(27)9-12/h1-10,22,24-27H/b15-7+", "smiles": "Oc1ccc(\\C=C/2\\C(Oc3ccc(Cl)cc3C2=O)c4ccc(O)c(O)c4)cc1O"}, {"compound_id": 3433876, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLICACIDNAPHTHALEN-1-YLMETHYLENE-HYDRAZIDE", "inchikey": "JTCYMOCPVNVQAM-ZMOGYAJESA-N", "inchi": "InChI=1S/C23H20N4O2/c1-3-27-14-20(21(28)19-12-11-15(2)25-22(19)27)23(29)26-24-13-17-9-6-8-16-7-4-5-10-18(16)17/h4-14H,3H2,1-2H3,(H,26,29)/b24-13+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2cccc3ccccc23)C(=O)c4ccc(C)nc14"}, {"compound_id": 3459087, "pref_name": "PENTADECA-(9E,13Z)-DIEN-11-YN-2-ONE", "inchikey": "MTRMYFQVGGDQQK-JYKTZQBOSA-N", "inchi": "InChI=1S/C15H22O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-4,8-9H,7,10-14H2,1-2H3/b4-3-,9-8-", "smiles": "C\\C=C/C#CC\\C=C/CCCCCC(=O)C"}, {"compound_id": 3204142, "pref_name": "17\u00ce\u00b2-HYDROXY-17-(3-HYDROXYPROPYL)ANDROST-4-ENE-4-ONE", "inchikey": "BBQBWWOTUMFPIE-GUCLMQHLSA-N", "inchi": "InChI=1S/C22H34O3/c1-20-10-6-16(24)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21,25)9-3-13-23/h14,17-19,23,25H,3-13H2,1-2H3/t17-,18+,19+,20+,21+,22+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)CCCO"}, {"compound_id": 2320475, "pref_name": "IMARADENANT", "inchikey": "NCWQLHHDGDXIJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)", "smiles": "Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1"}, {"compound_id": 2125108, "pref_name": "QUINESTROL", "inchikey": "PWZUUYSISTUNDW-VAFBSOEGSA-N", "inchi": "InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C"}, {"compound_id": 3211437, "pref_name": "RYODIPINE", "inchikey": "XSEHDLCUCAKVSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19F2NO5/c1-9-13(16(22)24-3)15(14(10(2)21-9)17(23)25-4)11-7-5-6-8-12(11)26-18(19)20/h5-8,13,15,18H,1-4H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccccc2OC(F)F)C(=O)OC)C"}, {"compound_id": 3447770, "pref_name": "ETHYL 5-CHLORO-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENECARBAMATE", "inchikey": "ONFSGTIQCPJLJW-WOJGMQOQSA-N", "inchi": "InChI=1S/C13H10ClF3N2O2S/c1-2-21-12(20)18-11-19(7-10(14)22-11)9-5-3-4-8(6-9)13(15,16)17/h3-7H,2H2,1H3/b18-11+", "smiles": "CCOC(=O)\\N=C/1\\SC(=CN1c2cccc(c2)C(F)(F)F)Cl"}, {"compound_id": 3220814, "pref_name": "CLORINDIONE", "inchikey": "NJDUWAXIURWWLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H", "smiles": "Clc1ccc(cc1)C1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3206400, "pref_name": "4-[(1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRYL)OXY]PHENYL O-TOLUENESULPHONATE", "inchikey": "FDZLAOZRZYUOJA-UHFFFAOYSA-N", "inchi": "InChI=1/C27H19NO7S/c1-15-6-2-5-9-22(15)36(32,33)35-17-12-10-16(11-13-17)34-21-14-20(29)23-24(25(21)28)27(31)19-8-4-3-7-18(19)26(23)30/h2-14,29H,28H2,1H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(N)C(OC4=CC=C(OS(=O)(=O)C=5C=CC=CC5C)C=C4)=CC(O)=C13"}, {"compound_id": 3261898, "pref_name": "SYMLANDINE", "inchikey": "MVWPTZQHBOWRTF-QKJMJVMDSA-N", "inchi": "InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20-/m0/s1", "smiles": "CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12"}, {"compound_id": 2124509, "pref_name": "LOMUSTINE", "inchikey": "GQYIWUVLTXOXAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)", "smiles": "O=NN(CCCl)C(=O)NC1CCCCC1"}, {"compound_id": 3430105, "pref_name": "5-HEXYL-2-(2-((4-METHYLPIPERAZIN-1-YL)METHYL)PHENOXY)PHENOL", "inchikey": "GZYYBRGLRLTAQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34N2O2/c1-3-4-5-6-9-20-12-13-24(22(27)18-20)28-23-11-8-7-10-21(23)19-26-16-14-25(2)15-17-26/h7-8,10-13,18,27H,3-6,9,14-17,19H2,1-2H3", "smiles": "CCCCCCc1ccc(Oc2ccccc2CN3CCN(C)CC3)c(O)c1"}, {"compound_id": 3217547, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 4 EO", "inchikey": "CJDJVHVLDYEZJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-32-19-21-34-23-24-35-22-20-33-18-16-28(31)36-26-27(30)25-29/h27,29-30H,2-26H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3453981, "pref_name": "N'-TERT-BUTYL-N'-(2-CHLOROBENZOYL)BIPHENYL-4-CARBOHYDRAZIDE", "inchikey": "DDPUNGNZNRSVAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23ClN2O2/c1-24(2,3)27(23(29)20-11-7-8-12-21(20)25)26-22(28)19-15-13-18(14-16-19)17-9-5-4-6-10-17/h4-16H,1-3H3,(H,26,28)", "smiles": "CC(C)(C)N(NC(=O)c1ccc(cc1)c2ccccc2)C(=O)c3ccccc3Cl"}, {"compound_id": 3215045, "pref_name": "BUTHIDAZOLE", "inchikey": "SWMGXKSQWDSBKV-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H16N4O2S/c1-10(2,3)7-11-12-8(17-7)14-6(15)5-13(4)9(14)16/h6,15H,5H2,1-4H3", "smiles": "CN1CC(O)N(C1=O)c1nnc(s1)C(C)(C)C"}, {"compound_id": 3199867, "pref_name": "5-(4-(DIETHYLAMINO)PHENYL)-5-ETHYLBARBITURIC ACID", "inchikey": "CKCSVBLIFTUCFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O3/c1-4-16(13(20)17-15(22)18-14(16)21)11-7-9-12(10-8-11)19(5-2)6-3/h7-10H,4-6H2,1-3H3,(H2,17,18,20,21,22)", "smiles": "CCN(CC)c1ccc(cc1)C1(CC)C(=O)NC(=O)NC1=O"}, {"compound_id": 3196226, "pref_name": "2,5-BIS[O-CHLOROANILINO]TEREPHTHALIC ACID", "inchikey": "LASWYZAZWDFPSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14Cl2N2O4/c21-13-5-1-3-7-15(13)23-17-9-12(20(27)28)18(10-11(17)19(25)26)24-16-8-4-2-6-14(16)22/h1-10,23-24H,(H,25,26)(H,27,28)", "smiles": "OC(=O)c1cc(Nc2c(Cl)cccc2)c(cc1Nc1c(Cl)cccc1)C(=O)O"}, {"compound_id": 3429967, "pref_name": "ETHYL 5-AMINO-4-(4-FLUOROPHENYL)-2-METHYL-6,7,8,9-TETRAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "DFIMEOJDEVLTMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN3O2/c1-3-28-22(27)17-12(2)25-21-19(18(17)13-8-10-14(23)11-9-13)20(24)15-6-4-5-7-16(15)26-21/h8-11H,3-7H2,1-2H3,(H2,24,25,26)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCc3c(N)c2c1c4ccc(F)cc4"}, {"compound_id": 2124603, "pref_name": "METARAMINOL BITARTRATE", "inchikey": "VENXSELNXQXCNT-YDYUUSCQSA-N", "inchi": "InChI=1S/C9H13NO2.C4H6O6/c1-6(10)9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-6,9,11-12H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9-;/m0./s1", "smiles": "C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3436783, "pref_name": "7-(4-FLUOROBENZYLIDENE)-3-(4-FLUOROPHENYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOLE", "inchikey": "MYPOZLOTBKKEHR-NTCAYCPXSA-N", "inchi": "InChI=1S/C20H18F2N2/c21-16-8-4-13(5-9-16)12-15-2-1-3-18-19(23-24-20(15)18)14-6-10-17(22)11-7-14/h4-12,18-19,23H,1-3H2/b15-12+", "smiles": "Fc1ccc(\\C=C\\2/CCCC3C(NN=C23)c4ccc(F)cc4)cc1"}, {"compound_id": 3459521, "pref_name": "4-[(PYRIDINE-3-YLMETHYLIMINO)-METHYL]-PHENYL DECANOATE", "inchikey": "FHQZPFKGDKMBRN-KOEQRZSOSA-N", "inchi": "InChI=1S/C23H30N2O2/c1-2-3-4-5-6-7-8-11-23(26)27-22-14-12-20(13-15-22)17-25-19-21-10-9-16-24-18-21/h9-10,12-18H,2-8,11,19H2,1H3/b25-17+", "smiles": "CCCCCCCCCC(=O)Oc1ccc(\\C=N\\Cc2cccnc2)cc1"}, {"compound_id": 3246500, "pref_name": "4-CHLORO-9H-THIOXANTHEN-9-ONE", "inchikey": "SGSKTOKJZHJRCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7ClOS/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7H", "smiles": "Clc1cccc2c1sc1ccccc1c2=O"}, {"compound_id": 3217801, "pref_name": "3-(PERFLUOROPROPYL)PROPANOL", "inchikey": "VACKBPFJJWRSAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7F7O/c7-4(8,2-1-3-14)5(9,10)6(11,12)13/h14H,1-3H2", "smiles": "OCCCC(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3192904, "pref_name": "DI(D-GLUCITOL) PHTHALATE", "inchikey": "PCPLYUPBOWYYEK-VMAIWCPRSA-N", "inchi": "InChI=1S/C20H30O14/c21-5-11(23)15(27)17(29)13(25)7-33-19(31)9-3-1-2-4-10(9)20(32)34-8-14(26)18(30)16(28)12(24)6-22/h1-4,11-18,21-30H,5-8H2/t11-,12-,13+,14+,15-,16-,17-,18-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)c1ccccc1C(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3445276, "pref_name": "2,6-DICHLORO-7-[[O-(CHLOROMETHYL)PHENYL]METHYL]PURINE", "inchikey": "SDFSFCHSLBWZKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl3N4/c14-5-8-3-1-2-4-9(8)6-20-7-17-12-10(20)11(15)18-13(16)19-12/h1-4,7H,5-6H2", "smiles": "ClCc1ccccc1Cn2cnc3nc(Cl)nc(Cl)c23"}, {"compound_id": 3217063, "pref_name": "9-CHLORO-11\u00df,17,21-TRIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17-VALERATE", "inchikey": "CYBACPSHBXABHX-SUYDQAKGSA-N", "inchi": "InChI=1/C27H37ClO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(OC(=O)CCCC)(C(=O)CO)C4(C)CC(O)C32Cl)C"}, {"compound_id": 3455918, "pref_name": "N-(1-(3,4,4-TRIFLUOROBUT-3-ENYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "VIQQQERGWBCROS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9F3N4O2/c8-5(6(9)10)1-3-13-4-2-11-7(13)12-14(15)16/h1-4H2,(H,11,12)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1CCC(=C(F)F)F"}, {"compound_id": 3218361, "pref_name": "2C-T-2", "inchikey": "HCWQGDLBIKOJPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO2S/c1-4-16-12-8-10(14-2)9(5-6-13)7-11(12)15-3/h7-8H,4-6,13H2,1-3H3", "smiles": "CCSc1cc(OC)c(CCN)cc1OC"}, {"compound_id": 3205512, "pref_name": "2-HYDROXYADIPIC ACID", "inchikey": "OTTXIFWBPRRYOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)", "smiles": "OC(CCCC(O)=O)C(O)=O"}, {"compound_id": 3213253, "pref_name": "STEVALADIL", "inchikey": "AYSBIMSATXNCSF-ZQPHXRROSA-N", "inchi": "InChI=1S/C27H45NO4/c1-17(32-19(3)30)23-9-10-25-22-8-7-20-15-21(28(5)6)11-13-26(20,4)24(22)12-14-27(23,25)16-31-18(2)29/h17,20-25H,7-16H2,1-6H3/t17?,20-,21-,22+,23+,24-,25-,26-,27-/m0/s1", "smiles": "CC(OC(C)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12COC(C)=O)N(C)C"}, {"compound_id": 3447024, "pref_name": "N-DICHLOROACETYL-1-OXA-4-AZA-SPIRO-4,5-DECANE", "inchikey": "QWWHRELOCZEQNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15Cl2NO2/c11-8(12)9(14)13-6-7-15-10(13)4-2-1-3-5-10/h8H,1-7H2", "smiles": "ClC(Cl)C(=O)N1CCOC12CCCCC2"}, {"compound_id": 3220268, "pref_name": "METALAXYL-M", "inchikey": "ZQEIXNIJLIKNTD-GFCCVEGCSA-N", "inchi": "InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1", "smiles": "COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C"}, {"compound_id": 3196982, "pref_name": "3-CARENE", "inchikey": "BQOFWKZOCNGFEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3", "smiles": "CC1=CCC2C(C1)C2(C)C"}, {"compound_id": 3457038, "pref_name": "GAGEOMACROLACTIN 3", "inchikey": "HUEUKSNRFPKEMR-VSIUFNMPSA-N", "inchi": "InChI=1S/C30H46O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h5-6,8-12,14,16,18,21-25,27-33,35-37H,2-4,7,13,15,17,19-20H2,1H3/b9-5-,11-6+,14-8+,16-10+,18-12-/t21-,22+,23+,24-,25+,27+,28-,29+,30+/m1/s1", "smiles": "C[C@@H]1CCCCC\\C=C\\[C@H](O)C[C@@H](O)C\\C=C/C=C/[C@H](C\\C=C\\C=C/C(=O)O1)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O"}, {"compound_id": 3199853, "pref_name": "DIETHYL 2-[(AMINOCARBONYL)(3-CYCLOHEXYL-3-HYDROXYPROPYL)AMINO]NONANEDIOATE", "inchikey": "FBGRKWRYTJJONG-UHFFFAOYSA-N", "inchi": "InChI=1/C23H42N2O6/c1-3-30-21(27)15-11-6-5-10-14-19(22(28)31-4-2)25(23(24)29)17-16-20(26)18-12-8-7-9-13-18/h18-20,26H,3-17H2,1-2H3,(H2,24,29)", "smiles": "O=C(OCC)CCCCCCC(C(=O)OCC)N(C(=O)N)CCC(O)C1CCCCC1"}, {"compound_id": 3257178, "pref_name": "1,3-BENZODIOXOLE-5-PROPANAL", "inchikey": "IDCKZBGINKOTOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h3-6H,1-2,7H2", "smiles": "O=CCCc1cc2c(OCO2)cc1"}, {"compound_id": 3459309, "pref_name": "3-(3-(7-CHLOROQUINOLIN-4-YLAMINO)PROPYL)-2-(5-METHYLTHIOPHEN-2-YL)-1,3-THIAZINAN-4-ONE", "inchikey": "OUVUSZINAHHNQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3OS2/c1-14-3-6-19(28-14)21-25(20(26)8-12-27-21)11-2-9-23-17-7-10-24-18-13-15(22)4-5-16(17)18/h3-7,10,13,21H,2,8-9,11-12H2,1H3,(H,23,24)", "smiles": "Cc1ccc(s1)C2SCCC(=O)N2CCCNc3ccnc4cc(Cl)ccc34"}, {"compound_id": 3202135, "pref_name": "EPIPROPIDINE", "inchikey": "SNYUHPPZINRDSG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28N2O2/c1-5-17(9-15-11-19-15)6-2-13(1)14-3-7-18(8-4-14)10-16-12-20-16/h13-16H,1-12H2", "smiles": "O1CC1CN2CCC(CC2)C3CCN(CC3)CC4OC4"}, {"compound_id": 3436162, "pref_name": "2-(4-CHLOROPHENYL)-6-(PIPERIDIN-1-YLMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "JCIJAGWHCYZUBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClNO2/c22-17-7-5-16(6-8-17)21-13-19(24)18-12-15(4-9-20(18)25-21)14-23-10-2-1-3-11-23/h4-9,12-13H,1-3,10-11,14H2", "smiles": "Clc1ccc(cc1)C2=CC(=O)c3cc(CN4CCCCC4)ccc3O2"}, {"compound_id": 3233276, "pref_name": "(1R)-6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-ETHANOL", "inchikey": "ROKSAUSPJGWCSM-UWVGGRQHSA-N", "inchi": "InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10-/m0/s1", "smiles": "CC1(C)[C@@H]2C[C@H]1C(CCO)=CC2"}, {"compound_id": 3197969, "pref_name": "BIS(NONYLPHENYL) SUCCINATE", "inchikey": "YXNPFNPHSYKAFN-UHFFFAOYSA-N", "inchi": "InChI=1/C34H50O4/c1-3-5-7-9-11-13-15-21-29-23-17-19-25-31(29)37-33(35)27-28-34(36)38-32-26-20-18-24-30(32)22-16-14-12-10-8-6-4-2/h17-20,23-26H,3-16,21-22,27-28H2,1-2H3", "smiles": "O=C(OC=1C=CC=CC1CCCCCCCCC)CCC(=O)OC=2C=CC=CC2CCCCCCCCC"}, {"compound_id": 3449325, "pref_name": "N-(2-(5-CHLOROTHIOPHEN-3-YL)ETHYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "CIINMBHYLWNEOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18ClNOS/c1-12(2,3)7-11(15)14-5-4-9-6-10(13)16-8-9/h6,8H,4-5,7H2,1-3H3,(H,14,15)", "smiles": "CC(C)(C)CC(=O)NCCc1csc(Cl)c1"}, {"compound_id": 3441278, "pref_name": "2-(4-CHLORO-2-FLUORO-5-METHOXYPHENYL)-3-HYDROXYOCTAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "GTLKSCUQLBJPJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClFNO3/c1-21-13-7-12(11(17)6-10(13)16)18-14(19)8-4-2-3-5-9(8)15(18)20/h6-9,14,19H,2-5H2,1H3", "smiles": "COc1cc(N2C(O)C3CCCCC3C2=O)c(F)cc1Cl"}, {"compound_id": 3437363, "pref_name": "3-[2-(4-METHOXY-PHENYLAMINO)-ETHYL]-5-PHENYL-OXAZOLIDINE-2,4-DIONE", "inchikey": "XDYCGGJMVITEGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O4/c1-23-15-9-7-14(8-10-15)19-11-12-20-17(21)16(24-18(20)22)13-5-3-2-4-6-13/h2-10,16,19H,11-12H2,1H3", "smiles": "COc1ccc(NCCN2C(=O)OC(C2=O)c3ccccc3)cc1"}, {"compound_id": 3194337, "pref_name": "4-CHLORO-5-SULPHAMOYLSALICYLIC ACID", "inchikey": "FHNZKRYMWHCXME-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO5S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2,10H,(H,11,12)(H2,9,13,14)", "smiles": "NS(=O)(=O)c1cc(C(=O)O)c(O)cc1Cl"}, {"compound_id": 3435150, "pref_name": "(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALENE-4-CARBOXYLIC ACID 3-FLUORO-BENZYL ESTER", "inchikey": "LNZKDEQHELEJHZ-LZYPDUGYSA-N", "inchi": "InChI=1S/C29H26FNO8/c1-33-23-8-16(9-24(34-2)28(23)35-3)25-18-10-21-22(38-14-37-21)11-19(18)27-20(13-39-31-27)26(25)29(32)36-12-15-5-4-6-17(30)7-15/h4-11,20,25-26H,12-14H2,1-3H3/t20-,25+,26-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@H]([C@@H]3CON=C3c4cc5OCOc5cc24)C(=O)OCc6cccc(F)c6"}, {"compound_id": 3453069, "pref_name": "1-(4-ACETYLPHENYL)-4-(4-HYDROXYBENZYLIDENE)-2-METHYL-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "IGRLPBIFVDBZTH-WOJGMQOQSA-N", "inchi": "InChI=1S/C19H16N2O3/c1-12(22)15-5-7-16(8-6-15)21-13(2)20-18(19(21)24)11-14-3-9-17(23)10-4-14/h3-11,23H,1-2H3/b18-11+", "smiles": "CC(=O)c1ccc(cc1)N2C(=N\\C(=C\\c3ccc(O)cc3)\\C2=O)C"}, {"compound_id": 3455514, "pref_name": "3-(4-(4-CHLOROBENZYLIDENE)-3,4-DIHYDRO-2H-PYRROL-5-YL)PYRIDINE", "inchikey": "CWASKDHMTJIDOV-JLHYYAGUSA-N", "inchi": "InChI=1S/C16H13ClN2/c17-15-5-3-12(4-6-15)10-13-7-9-19-16(13)14-2-1-8-18-11-14/h1-6,8,10-11H,7,9H2/b13-10+", "smiles": "Clc1ccc(\\C=C\\2/CCN=C2c3cccnc3)cc1"}, {"compound_id": 3210139, "pref_name": "PROPACHLOR OA", "inchikey": "HYHJOUPYTUBFIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)", "smiles": "CC(C)N(C(=O)C(O)=O)c1ccccc1"}, {"compound_id": 3215283, "pref_name": "CYCLOPENTANEPROPANOL", "inchikey": "IBMXMCXCSPGCDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c9-7-3-6-8-4-1-2-5-8/h8-9H,1-7H2", "smiles": "OCCCC1CCCC1"}, {"compound_id": 3444909, "pref_name": "METHYL 2-(2-(5-((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETAMIDO)-3-(4-HYDROXYPHENYL)PROPANOATE", "inchikey": "XMUQQNBUQCGZKE-XKZIYDEJSA-N", "inchi": "InChI=1S/C26H21ClN2O6S2/c1-34-25(33)20(12-15-2-8-18(30)9-3-15)28-23(31)14-29-24(32)22(37-26(29)36)13-19-10-11-21(35-19)16-4-6-17(27)7-5-16/h2-11,13,20,30H,12,14H2,1H3,(H,28,31)/b22-13-", "smiles": "COC(=O)C(Cc1ccc(O)cc1)NC(=O)CN2C(=S)S\\C(=C/c3oc(cc3)c4ccc(Cl)cc4)\\C2=O"}, {"compound_id": 3434091, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-6-ETHOXY-4-ETHYL-1-METHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "MWUVJWIHDRHCFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN4O3/c1-4-12-8-14(24-5-2)20(3)16(15(12)21(22)23)19-10-11-6-7-13(17)18-9-11/h6-7,9,12,14,19H,4-5,8,10H2,1-3H3", "smiles": "CCOC1CC(CC)C(=C(NCc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3426681, "pref_name": "2-PHENOXYMETHYL-4,5-DIHYDRO-1H-IMIDAZOLE ", "inchikey": "GRMJZZBFHKTYDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O/c1-2-4-9(5-3-1)13-8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)", "smiles": "C(Oc1ccccc1)C2=NCCN2"}, {"compound_id": 3432526, "pref_name": "PINOXADEN", "inchikey": "MGOHCFMYLBAPRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3", "smiles": "CCc1cc(C)cc(CC)c1C2=C(OC(=O)C(C)(C)C)N3CCOCCN3C2=O"}, {"compound_id": 3226625, "pref_name": "BOFUMUSTINE", "inchikey": "YASNUXZKZNVXIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN4O9/c1-18(2)31-13-12(9-29-16(24)10-3-5-11(6-4-10)23(27)28)30-15(14(13)32-18)20-17(25)22(21-26)8-7-19/h3-6,12-15H,7-9H2,1-2H3,(H,20,25)", "smiles": "CC1(C)OC2C(COC(=O)c3ccc(cc3)[N+]([O-])=O)OC(NC(=O)N(CCCl)N=O)C2O1"}, {"compound_id": 3229488, "pref_name": "2,5,7,8-TETRAMETHYL-2-(2-CARBOXYETHYL)-6-HYDROXYCHROMAN", "inchikey": "RWIFOLRMGIHBTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O4/c1-9-10(2)16-13(11(3)15(9)18)7-5-12(20-16)6-8-14(17)19-4/h12,18H,5-8H2,1-4H3", "smiles": "COC(=O)CCC1CCc2c(C)c(O)c(C)c(C)c2O1"}, {"compound_id": 3229892, "pref_name": "3-(2-CHLOROPHENYL)-2-(4-FLUOROPHENYL)PROP-2-ENAL", "inchikey": "MTSHNPMLJVYGFR-LCYFTJDESA-N", "inchi": "InChI=1S/C15H10ClFO/c16-15-4-2-1-3-12(15)9-13(10-18)11-5-7-14(17)8-6-11/h1-10H/b13-9-", "smiles": "Fc1ccc(cc1)C(C=O)=C/c1ccccc1Cl"}, {"compound_id": 3209227, "pref_name": "HEPT-3-ENOIC ACID", "inchikey": "BCYXFRMDZWKZSF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h4-5H,2-3,6H2,1H3,(H,8,9)", "smiles": "CCCC=CCC(O)=O"}, {"compound_id": 3192901, "pref_name": "DECARBAMOYLNEOSAXITOXIN", "inchikey": "IAONKHJEAQWGBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43O4P/c1-19(2)15-11-7-5-9-13-17-23-25(21,22)24-18-14-10-6-8-12-16-20(3)4/h19-20H,5-18H2,1-4H3,(H,21,22)", "smiles": "CC(C)CCCCCCCOP(O)(=O)OCCCCCCCC(C)C"}, {"compound_id": 3242644, "pref_name": "4H-1-BENZOPYRAN-4-ONE, 2,3-DIHYDRO-", "inchikey": "MSTDXOZUKAQDRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2", "smiles": "O=C1CCOc2c1cccc2"}, {"compound_id": 3201152, "pref_name": "PERFLUOROOCTANEDIOIC DIAMIDE", "inchikey": "SYUPSOPAIUOEGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F12N2O2/c9-3(10,1(21)23)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(22)24/h(H2,21,23)(H2,22,24)", "smiles": "NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(N)=O"}, {"compound_id": 3453758, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "LVWJZMFWVISPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClN3O/c1-11-14(18)15(21(5)20-11)16(22)19-10-12-6-8-13(9-7-12)17(2,3)4/h6-9H,10H2,1-5H3,(H,19,22)", "smiles": "Cc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl"}, {"compound_id": 3205278, "pref_name": "2-PENTYL-2-CYCLOPENTEN-1-ONE", "inchikey": "ILHZVKAXFCDFMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h7H,2-6,8H2,1H3", "smiles": "CCCCCC1=CCCC1=O"}, {"compound_id": 3445608, "pref_name": "4-(3-CHLOROPHENYL)-N,N'-BIS(4-CHLOROPHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE", "inchikey": "YYZSQROGONVDJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22Cl3N3O2/c1-15-23(26(34)32-21-10-6-18(28)7-11-21)25(17-4-3-5-20(30)14-17)24(16(2)31-15)27(35)33-22-12-8-19(29)9-13-22/h3-14,25,31H,1-2H3,(H,32,34)(H,33,35)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)Nc2ccc(Cl)cc2)c3cccc(Cl)c3)C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3444770, "pref_name": "N-(1,8-DIACETYL-7,9-BIS(4-METHOXYPHENYL)-4-THIA-1,2,8-TRIAZASPIRO[4.5]DEC-2-EN-3-YL)ACETAMIDE", "inchikey": "QSNHYHSOSJBLCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30N4O5S/c1-16(31)27-25-28-30(18(3)33)26(36-25)14-23(19-6-10-21(34-4)11-7-19)29(17(2)32)24(15-26)20-8-12-22(35-5)13-9-20/h6-13,23-24H,14-15H2,1-5H3,(H,27,28,31)", "smiles": 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"CJOFXWAVKWHTFT-ZHZULCJRSA-N", "inchi": "InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14-", "smiles": "COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3260521, "pref_name": "2,2-BIS(CHLOROMETHYL)PROPANE-1,3-DIYL BIS(DICHLOROPHOSPHATE)", "inchikey": "TZPHRHGGIAEPLI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8Cl6O4P2/c6-1-5(2-7,3-14-16(8,9)12)4-15-17(10,11)13/h1-4H2", "smiles": "O=P(Cl)(Cl)OCC(CCl)(CCl)COP(=O)(Cl)Cl"}, {"compound_id": 3232233, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(4-DODECYLPHENYL)-3-HYDROXY-", "inchikey": "RSEDMFBYNDMBTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H37NO2/c1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-26(20-18-23)30-29(32)27-21-24-15-12-13-16-25(24)22-28(27)31/h12-13,15-22,31H,2-11,14H2,1H3,(H,30,32)", "smiles": "CCCCCCCCCCCCc1ccc(NC(=O)c2cc3c(cccc3)cc2O)cc1"}, {"compound_id": 3209260, "pref_name": "ETHYLMETHYLPHOSPHINIC ACID", "inchikey": "NXHKQBCTZHECQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9O2P/c1-3-6(2,4)5/h3H2,1-2H3,(H,4,5)", "smiles": "CCP(=O)(C)O"}, {"compound_id": 3258907, "pref_name": "DODECYL[[(2-ETHYLHEXYL)OXY]METHYL]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "KWAAQPHEUNGUOG-UHFFFAOYSA-M", "inchi": "InChI=1/C23H50NO.ClH/c1-6-9-11-12-13-14-15-16-17-18-20-24(4,5)22-25-21-23(8-3)19-10-7-2;/h23H,6-22H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O(CC(CC)CCCC)C[N+](C)(C)CCCCCCCCCCCC"}, {"compound_id": 3259518, "pref_name": "12-OXO-10Z-OCTADECENOIC ACID", "inchikey": "HOGGRKZIIRPLLG-QINSGFPZSA-N", "smiles": "CCCCCCC(=O)C=CCCCCCCCCC(=O)O"}, {"compound_id": 3221338, "pref_name": "FENAMOL", "inchikey": "ULIDRMKBVYYVIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N5/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2,8,9,11)", "smiles": "Nc1nnnn1c1ccccc1"}, {"compound_id": 3260922, "pref_name": "5-HEPTYLDIHYDRO-2(3H)-FURANONE", "inchikey": "PHXATPHONSXBIL-JTQLQIEISA-N", "inchi": "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1", "smiles": "CCCCCCC[C@H]1CCC(=O)O1"}, {"compound_id": 3217476, "pref_name": "7,10-DIHYDRO-7-METHYL-10-OXO-1H-(1,3)DIOXINO(5,4-F)QUINOLINE-9-CARBOXYLIC ACID", "inchikey": "DVNWZDISVTYKOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO5/c1-14-4-7(13(16)17)12(15)11-8-5-18-6-19-10(8)3-2-9(11)14/h2-4H,5-6H2,1H3,(H,16,17)", "smiles": "Cn1cc(C(=O)O)c(=O)c2c1ccc1c2COCO1"}, {"compound_id": 3201047, "pref_name": "PROPIONYL ACETOPHENONE", "inchikey": "NKXMBTKMOVMBPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-2-10(12)8-11(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "smiles": "CCC(=O)CC(=O)c1ccccc1"}, {"compound_id": 3458569, "pref_name": "1-(2-HYDROXYETHOXY)-6-(PHENYLTHIO)-5-PROPYL-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "SAMAYZNIAQGMHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3S2/c1-2-6-12-13(19)16-15(21)17(20-10-9-18)14(12)22-11-7-4-3-5-8-11/h3-5,7-8,18H,2,6,9-10H2,1H3,(H,16,19,21)", "smiles": "CCCC1=C(Sc2ccccc2)N(OCCO)C(=S)NC1=O"}, {"compound_id": 3444314, "pref_name": "3BETA-HYDROXY-16ALPHA-[2(2-HYDROXY ETHOXY)-ETHOXY]PREGN-5-EN-20-ONE", "inchikey": "FROSIRXREXTISI-DWKSCWABSA-N", "inchi": "InChI=1S/C25H40O5/c1-16(27)23-22(30-13-12-29-11-10-26)15-21-19-5-4-17-14-18(28)6-8-24(17,2)20(19)7-9-25(21,23)3/h4,18-23,26,28H,5-15H2,1-3H3/t18-,19+,20-,21-,22+,23-,24-,25-/m0/s1", "smiles": "CC(=O)[C@H]1[C@@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OCCOCCO"}, {"compound_id": 3432031, "pref_name": "SID4259351 ", "inchikey": "JRKMHEKLMQFLCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO3S/c1-16-13(15)11-4-2-10(3-5-11)12(18)14-6-8-17-9-7-14/h2-5H,6-9H2,1H3", "smiles": "COC(=O)c1ccc(cc1)C(=S)N2CCOCC2"}, {"compound_id": 3454607, "pref_name": "4-CHLORO-N-(3-(ETHYLTHIO)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "ZYJVOPIKAVJXJC-JLHYYAGUSA-N", "inchi": "InChI=1S/C11H12ClN3S2/c1-3-16-11-14-10(17-15(11)2)13-9-6-4-8(12)5-7-9/h4-7H,3H2,1-2H3/b13-10+", "smiles": "CCSC1=N\\C(=N/c2ccc(Cl)cc2)\\SN1C"}, {"compound_id": 3435988, "pref_name": "1-(5-(FURAN-2-YL)-3-(5-HYDROXYBENZOFURAN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-(6H-INDOLO[2,3-B]QUINOXALIN-6-YL)ETHANONE", "inchikey": "DVISCCMJKAMYAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H21N5O4/c37-19-11-12-26-18(14-19)15-28(40-26)23-16-25(27-10-5-13-39-27)36(34-23)29(38)17-35-24-9-4-1-6-20(24)30-31(35)33-22-8-3-2-7-21(22)32-30/h1-15,25,37H,16-17H2", "smiles": "Oc1ccc2oc(cc2c1)C3=NN(C(C3)c4occc4)C(=O)Cn5c6ccccc6c7nc8ccccc8nc57"}, {"compound_id": 3198400, "pref_name": "1,3-BENZENEDIOL, 4,4'-SULFINYLBIS[2-METHYL-", "inchikey": "LRCGUJDNHJWEOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O5S/c1-7-9(15)3-5-11(13(7)17)20(19)12-6-4-10(16)8(2)14(12)18/h3-6,15-18H,1-2H3", "smiles": "Cc1c(O)c(ccc1O)S(=O)c1c(O)c(C)c(O)cc1"}, {"compound_id": 3433160, "pref_name": "AUROVERTIN I", "inchikey": "UFQDHYJVPQGCMX-WZJDGFINSA-N", "inchi": "InChI=1S/C22H28O7/c1-13-15(27-18(23)12-17(13)26-5)10-8-6-7-9-11-16-19(24)22(4)20(25)21(3,29-16)14(2)28-22/h6-12,14,16,19-20,24-25H,1-5H3/b7-6+,10-8+,11-9+", "smiles": "COC1=CC(=O)OC(=C1C)\\C=C\\C=C\\C=C\\C2OC3(C)C(C)OC(C)(C2O)C3O"}, {"compound_id": 3435264, "pref_name": "5-METHYL-3-((2-NITROPHENYL)DISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "UTRPHTRRWQYBMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N4O2S2/c1-6-10-9(12-11-6)17-16-8-5-3-2-4-7(8)13(14)15/h2-5H,1H3,(H,10,11,12)", "smiles": "Cc1nc(SSc2ccccc2[N+](=O)[O-])n[nH]1"}, {"compound_id": 3211723, "pref_name": "5-ISOQUINOLINESULFONAMIDE, N-(2-AMINOETHYL)-, MONOHYDROCHLORIDE", "inchikey": "ZAMCOVXWUOADQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2", "smiles": "Cl.NCCNS(=O)(=O)c1c2ccncc2ccc1"}, {"compound_id": 3202626, "pref_name": "2,4-DICHLORO-5-ISOPROPOXYANILINE", "inchikey": "RWRWIICNMOKBIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl2NO/c1-5(2)13-9-4-8(12)6(10)3-7(9)11/h3-5H,12H2,1-2H3", "smiles": "CC(C)Oc1cc(N)c(Cl)cc1Cl"}, {"compound_id": 3211175, "pref_name": "TRIBROMOTRICHLOROCYCLOHEXANE", "inchikey": "ZDEQCIGFZLZXBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Br3Cl3/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H", "smiles": "ClC1C(Cl)C(Br)C(Br)C(Br)C1Cl"}, {"compound_id": 3252705, "pref_name": "A,A,A-TRIFLUORO-M-IODOTOLUENE", "inchikey": "IGISPMBUGPHLBY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H", "smiles": "FC(F)(F)C=1C=CC=C(I)C1"}, {"compound_id": 3438026, "pref_name": "2-(3-NITROBENZYLTHIO)-6-OXO-4-(3-(TRIFLUOROMETHYL)PHENYL)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "SVJUHIVRJWHVSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11F3N4O3S/c20-19(21,22)13-5-2-4-12(8-13)16-15(9-23)17(27)25-18(24-16)30-10-11-3-1-6-14(7-11)26(28)29/h1-8H,10H2,(H,24,25,27)", "smiles": "[O-][N+](=O)c1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3cccc(c3)C(F)(F)F)c1"}, {"compound_id": 3197831, "pref_name": "1-O-HEXYL-2,3,5-TRIMETHYLHYDROQUINONE", "inchikey": "ATMNQRRJNBCQJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3", "smiles": "CCCCCCOc1cc(C)c(O)c(C)c1C"}, {"compound_id": 3229520, "pref_name": "2-TRIFLUOROMETHYLBENZAMIDE", "inchikey": "QBAYIBZITZBSFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6F3NO/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13)", "smiles": "NC(=O)c1ccccc1C(F)(F)F"}, {"compound_id": 3217346, "pref_name": "2-DECYL-1,3-DIOXOLANE", "inchikey": "RPCJRSNYOKTFOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-13-14-11-12-15-13/h13H,2-12H2,1H3", "smiles": "CCCCCCCCCCC1OCCO1"}, {"compound_id": 3441892, "pref_name": "6-HYDROXY-1-ISOPROPYL-5-(4-METHOXYBENZOYL)-2,3-DIHYDROPYRIDIN-4(1H)-ONE", "inchikey": "BXIQELMMRZLXBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO4/c1-10(2)17-9-8-13(18)14(16(17)20)15(19)11-4-6-12(21-3)7-5-11/h4-7,10,20H,8-9H2,1-3H3", "smiles": "COc1ccc(cc1)C(=O)C2=C(O)N(CCC2=O)C(C)C"}, {"compound_id": 3433863, "pref_name": "1-(4-NITROBENZOYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "DJVVBMCGHQNJKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O4/c1-11(2)18-14-5-3-4-6-15(14)19(17(18)22)16(21)12-7-9-13(10-8-12)20(23)24/h3-10H,1H2,2H3", "smiles": "CC(=C)N1C(=O)N(C(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc13"}, {"compound_id": 3201983, "pref_name": "BIS(NONYLPHENYL) ADIPATE", "inchikey": "NECICMYQQDSCJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H54O4/c1-3-5-7-9-11-13-15-23-31-25-17-19-27-33(31)39-35(37)29-21-22-30-36(38)40-34-28-20-18-26-32(34)24-16-14-12-10-8-6-4-2/h17-20,25-28H,3-16,21-24,29-30H2,1-2H3", "smiles": "CCCCCCCCCc1ccccc1OC(=O)CCCCC(=O)Oc1c(CCCCCCCCC)cccc1"}, {"compound_id": 3238720, "pref_name": "3-(4-METHOXYPHENOXY)BENZALDEHYDE", "inchikey": "WLFDEVVCXPTAQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-16-12-5-7-13(8-6-12)17-14-4-2-3-11(9-14)10-15/h2-10H,1H3", "smiles": "COc1ccc(Oc2cccc(C=O)c2)cc1"}, {"compound_id": 3435352, "pref_name": "(S)-METHYL 1-((2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "QGGJLVMGQCNXKT-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H29NO6/c1-28-21-10-15-9-16(14-26-8-6-7-20(26)25(27)32-5)18-12-23(30-3)24(31-4)13-19(18)17(15)11-22(21)29-2/h9-13,20H,6-8,14H2,1-5H3/t20-/m0/s1", "smiles": "COC(=O)[C@@H]1CCCN1Cc2cc3cc(OC)c(OC)cc3c4cc(OC)c(OC)cc24"}, {"compound_id": 3214035, "pref_name": "7,8-DIDEHYDROCHOLESTEROL", "inchikey": "UCTLRSWJYQTBFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3", "smiles": "CC(C)CCCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3210825, "pref_name": "EMODIN", "inchikey": "RHMXXJGYXNZAPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3", "smiles": "Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O"}, {"compound_id": 2321657, "pref_name": "RO-3201195", "inchikey": "IJDQETGUEUJVTB-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1", "smiles": "Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1"}, {"compound_id": 3247128, "pref_name": "2-BROMO-5-NITROPYRIDINE", "inchikey": "HUUFTVUBFFESEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3BrN2O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H", "smiles": "[O-][N+](=O)c1cnc(Br)cc1"}, {"compound_id": 3225241, "pref_name": "(4-AMINOPHENYL)PYRROLIDINONE", "inchikey": "IOMOVAPYJQVJDK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12N2O/c11-8-3-5-9(6-4-8)12-7-1-2-10(12)13/h3-6H,1-2,7,11H2", "smiles": "O=C1N(C2=CC=C(N)C=C2)CCC1"}, {"compound_id": 3434648, "pref_name": "(13AR,14R)-N-BUTYL-3,6,7-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-AMINE", "inchikey": "LBCUMVZQBBHDTJ-KCWPFWIISA-N", "inchi": "InChI=1S/C27H34N2O3/c1-5-6-11-28-27-23-8-7-12-29(23)16-22-21-15-25(32-4)24(31-3)14-20(21)19-13-17(30-2)9-10-18(19)26(22)27/h9-10,13-15,23,27-28H,5-8,11-12,16H2,1-4H3/t23-,27+/m1/s1", "smiles": "CCCCN[C@H]1[C@H]2CCCN2Cc3c1c4ccc(OC)cc4c5cc(OC)c(OC)cc35"}, {"compound_id": 3237386, "pref_name": "BICYCLO[2.2.1]HEPTANE-2-CARBALDEHYDE", "inchikey": "UAQYREPFSVCDHT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O/c9-5-8-4-6-1-2-7(8)3-6/h5-8H,1-4H2", "smiles": "O=CC1CC2CCC1C2"}, {"compound_id": 3243866, "pref_name": "NIFLUMIC ACID MET 21 -355", "inchikey": "YBDJPDJWFKACCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F3N3O4/c16-15(17,18)8-4-9(6-10(22)5-8)21-13-11(2-1-3-19-13)14(25)20-7-12(23)24/h1-6,22H,7H2,(H,19,21)(H,20,25)(H,23,24)", "smiles": "FC(F)(c1cc(Nc2ncccc2C(NCC(O)=O)=O)cc(O)c1)F"}, {"compound_id": 3430856, "pref_name": "JABOROSALACTONE D", "inchikey": "LDWRZKAVHDHGID-VZGLNVPESA-N", "inchi": "InChI=1S/C28H40O6/c1-15-12-22(34-25(32)18(15)14-29)16(2)19-7-8-20-17-13-24(31)28(33)10-5-6-23(30)27(28,4)21(17)9-11-26(19,20)3/h5-6,16-17,19-22,24,29,31,33H,7-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,24+,26+,27-,28-/m0/s1", "smiles": "C[C@H]([C@H]1CC(=C(CO)C(=O)O1)C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C"}, {"compound_id": 3429623, "pref_name": "3,4-DICHLORO-N6-BENZYLADENOSINE ", "inchikey": "YTGJDPGPAIIYQO-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H17Cl2N5O4/c18-9-2-1-8(3-10(9)19)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)11(5-25)28-17/h1-3,6-7,11,13-14,17,25-27H,4-5H2,(H,20,21,22)/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(Cl)c(Cl)c4)ncnc23"}, {"compound_id": 3257081, "pref_name": "P-NITROCUMENE", "inchikey": "JXMYUMNAEKRMIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3", "smiles": "CC(C)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3194128, "pref_name": "4-(DIMETHOXYMETHYL)-1-(4-METHYLPENT-3-ENYL)CYCLOHEXENE", "inchikey": "LBJUSIRUXGRPHM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-12(2)6-5-7-13-8-10-14(11-9-13)15(16-3)17-4/h6,8,14-15H,5,7,9-11H2,1-4H3", "smiles": "O(C)C(OC)C1CC=C(CCC=C(C)C)CC1"}, {"compound_id": 3451728, "pref_name": "N-(2-CHLOROPHENYL)-4-(2-(MERCAPTOMETHYL)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "LTCWXVNIOLMECM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN6O2S/c1-13-19(21(30)26-16-10-6-5-9-15(16)23)20(27-22(31)25-13)17-11-24-18(12-32)29(17)28-14-7-3-2-4-8-14/h2-11,20,28,32H,12H2,1H3,(H,26,30)(H2,25,27,31)", "smiles": "CC1=C(C(NC(=O)N1)c2cnc(CS)n2Nc3ccccc3)C(=O)Nc4ccccc4Cl"}, {"compound_id": 3440921, "pref_name": "N-(1-ALLYL-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "UTLLAKRFUUIPJO-NTCAYCPXSA-N", "inchi": "InChI=1S/C12H14ClN5O2/c1-2-5-16-6-7-17(12(16)15-18(19)20)9-10-3-4-11(13)14-8-10/h2-4,8H,1,5-7,9H2/b15-12+", "smiles": "[O-][N+](=O)\\N=C\\1/N(CC=C)CCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3227830, "pref_name": "2,3,5-TRIMETHYLPYRIDINE", "inchikey": "GFYHSKONPJXCDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-6-4-7(2)8(3)9-5-6/h4-5H,1-3H3", "smiles": "Cc1cnc(C)c(C)c1"}, {"compound_id": 3458850, "pref_name": "3-(4-METHOXYPHENYL)-4-((4-NITROPHENYLAMINO)METHYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "QWBVIMZDWIIMMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O5/c1-24-14-8-6-12(7-9-14)19-15(16(21)25-18-19)10-17-11-2-4-13(5-3-11)20(22)23/h2-9,17H,10H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3428261, "pref_name": "N,N-DIMETHYL(PYRIDIN-3-YL)METHANAMINE ", "inchikey": "SLZCOYDOFRTTHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-10(2)7-8-4-3-5-9-6-8/h3-6H,7H2,1-2H3", "smiles": "CN(C)Cc1cccnc1"}, {"compound_id": 2127152, "pref_name": "LAVOLTIDINE", "inchikey": "VTLNPNNUIJHJQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)", "smiles": "Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1"}, {"compound_id": 3208933, "pref_name": "1,3,5-TRIMETHOXYBENZENE", "inchikey": "LKUDPHPHKOZXCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3", "smiles": "COc1cc(OC)cc(OC)c1"}, {"compound_id": 3244717, "pref_name": "5-DIFLUOROMETHOXY-2-((3,4 DIMETHOXY-2-PYRIDYL)METHYLSULFONYL)-1H-BENZIMIDAZOLE", "inchikey": "FCJYMBZQIJDMMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15F2N3O5S/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)", "smiles": "COc1ccnc(CS(=O)(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC"}, {"compound_id": 3460766, "pref_name": "2-(2-(4-BENZOYLPIPERAZIN-1-YL)-4-PHENYLTHIAZOL-5-YL)-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "BBFWMJMXDGLPHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H29N5O3S/c1-43-29-19-11-10-18-28(29)40-32(36-27-17-9-8-16-26(27)34(40)42)31-30(24-12-4-2-5-13-24)37-35(44-31)39-22-20-38(21-23-39)33(41)25-14-6-3-7-15-25/h2-19H,20-23H2,1H3", "smiles": "COc1ccccc1N2C(=O)c3ccccc3N=C2c4sc(nc4c5ccccc5)N6CCN(CC6)C(=O)c7ccccc7"}, {"compound_id": 3255322, "pref_name": "(2-HEPTADECYL(5H)-OXAZOL-4-YLIDENE)BIS(METHYLENE) DISTEARATE", "inchikey": "BPUYDDKNZNJELI-UHFFFAOYSA-N", "inchi": "InChI=1/C58H111NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-59-58(52-62-55,53-63-56(60)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-64-57(61)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3", "smiles": "O=C(OCC1(N=C(OC1)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3224686, "pref_name": "4-TERT-BUTYLCYCLOHEXYL PHENYLACETATE", "inchikey": "BIJPZGIOMHKTGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O2/c1-18(2,3)15-9-11-16(12-10-15)20-17(19)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+", "smiles": "CC(C)(C)C1CCC(CC1)OC(=O)Cc1ccccc1"}, {"compound_id": 3435342, "pref_name": "N,N'-BIS(3-NITROBENZYLIDENE)BUTANE-1,4-DIAMINE", "inchikey": "FYFMDWSRQXZRIG-IWGRKNQJSA-N", "inchi": "InChI=1S/C18H18N4O4/c23-21(24)17-7-3-5-15(11-17)13-19-9-1-2-10-20-14-16-6-4-8-18(12-16)22(25)26/h3-8,11-14H,1-2,9-10H2/b19-13+,20-14+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\CCCC\\N=C\\c2cccc(c2)[N+](=O)[O-])c1"}, {"compound_id": 3220392, "pref_name": "2-CHLORO-9-[3-(DIMETHYLAMINO)PROPYL]THIOXANTHEN-9-OL", "inchikey": "YJINNJOMTOJZBH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20ClNOS/c1-20(2)11-5-10-18(21)14-6-3-4-7-16(14)22-17-9-8-13(19)12-15(17)18/h3-4,6-9,12,21H,5,10-11H2,1-2H3", "smiles": "ClC1=CC=C2SC=3C=CC=CC3C(O)(C2=C1)CCCN(C)C"}, {"compound_id": 3221768, "pref_name": "THIOGLYCOLIC ACID", "inchikey": "CWERGRDVMFNCDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)", "smiles": "OC(=O)CS"}, {"compound_id": 3211237, "pref_name": "CHLOROMETHYL ACETATE", "inchikey": "SMJYMSAPPGLBAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO2/c1-3(5)6-2-4/h2H2,1H3", "smiles": "CC(=O)OCCl"}, {"compound_id": 3224678, "pref_name": "(R)-(FORMYLOXY)PHENYLACETIC ACID", "inchikey": "YFRDJVJDAXMXSQ-MRVPVSSYSA-N", "inchi": "InChI=1/C9H8O4/c10-6-13-8(9(11)12)7-4-2-1-3-5-7/h1-6,8H,(H,11,12)", "smiles": "O=COC(C(=O)O)C=1C=CC=CC1"}, {"compound_id": 3427834, "pref_name": "8-{3-[4-(2-METHOXY-PHENYL)-PIPERAZIN-1-YL]-PROPYL}-1,3-DIMETHYL-1H,8H-1,3,4B,8,9-PENTAAZA-FLUORENE-2,4,7-TRIONE ", "inchikey": "YGPJDNYAUYRZEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N7O4/c1-26-21-20(22(33)27(2)24(26)34)31-12-9-19(32)30(23(31)25-21)11-6-10-28-13-15-29(16-14-28)17-7-4-5-8-18(17)35-3/h4-5,7-9,12H,6,10-11,13-16H2,1-3H3", "smiles": "COc1ccccc1N2CCN(CCCN3C(=O)C=Cn4c3nc5N(C)C(=O)N(C)C(=O)c45)CC2"}, {"compound_id": 3252544, "pref_name": "4-(5-(2-CHLOROPHENYL)-4-(4-(DIMETHYLAMINO)PHENYL)-OXAZOL-2-YL)-N,N-DIPROPYL-ANILINE", "inchikey": "CXUCBMXRZGCJIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32ClN3O/c1-5-19-33(20-6-2)24-17-13-22(14-18-24)29-31-27(21-11-15-23(16-12-21)32(3)4)28(34-29)25-9-7-8-10-26(25)30/h7-18H,5-6,19-20H2,1-4H3", "smiles": "CCCN(CCC)c1ccc(cc1)c1nc(c(o1)c1c(Cl)cccc1)c1ccc(cc1)N(C)C"}, {"compound_id": 3210543, "pref_name": "2C-B-FLY", "inchikey": "YZDFADGMVOSVIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-6,14H2", "smiles": "C1COC2=C(C3=C(C(=C21)CCN)OCC3)Br"}, {"compound_id": 3228361, "pref_name": "BENZENEMETHANAMINE, 4-METHOXY-", "inchikey": "IDPURXSQCKYKIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3", "smiles": "COc1ccc(CN)cc1"}, {"compound_id": 3445711, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID[1-(4-BROMO-PHENYL)-ETHYLIDENE]-HYDRAZIDE", "inchikey": "KXIANIDUWCBYDX-HYARGMPZSA-N", "inchi": "InChI=1S/C20H17BrN2O2/c1-14(15-9-11-17(21)12-10-15)22-23-20(24)13-25-19-8-4-6-16-5-2-3-7-18(16)19/h2-12H,13H2,1H3,(H,23,24)/b22-14+", "smiles": "C\\C(=N/NC(=O)COc1cccc2ccccc12)\\c3ccc(Br)cc3"}, {"compound_id": 3436227, "pref_name": "(Z)-7-(BENZO[D][1,3]DIOXOL-5-YLMETHYLENE)-3-PHENYL-3,4-DIHYDRO-2H-THIAZOLO[3,2-A][1,3,5]TRIAZIN-6(7H)-ONE", "inchikey": "VRRULBYWTAXBCN-MFOYZWKCSA-N", "inchi": "InChI=1S/C19H15N3O3S/c23-18-17(9-13-6-7-15-16(8-13)25-12-24-15)26-19-20-10-21(11-22(18)19)14-4-2-1-3-5-14/h1-9H,10-12H2/b17-9-", "smiles": "O=C1N2CN(CN=C2S/C/1=C\\c3ccc4OCOc4c3)c5ccccc5"}, {"compound_id": 3460846, "pref_name": "3-((5-(4-(3-FLUOROBENZYLOXY)BENZYLIDENE)-3-METHYL-4-OXOTHIAZOLIDIN-2-YLIDENE)AMINO)BENZOIC ACID", "inchikey": "RAIZYXKXJHLQPE-RJRBAZHUSA-N", "inchi": "InChI=1S/C25H19FN2O4S/c1-28-23(29)22(33-25(28)27-20-7-3-5-18(14-20)24(30)31)13-16-8-10-21(11-9-16)32-15-17-4-2-6-19(26)12-17/h2-14H,15H2,1H3,(H,30,31)/b22-13-,27-25+", "smiles": "CN1\\C(=N/c2cccc(c2)C(=O)O)\\S\\C(=C/c3ccc(OCc4cccc(F)c4)cc3)\\C1=O"}, {"compound_id": 3233617, "pref_name": "1-BROMO-2-METHYLPROPANE", "inchikey": "HLVFKOKELQSXIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3", "smiles": "CC(C)CBr"}, {"compound_id": 3444654, "pref_name": "N-(3,7-DIMETHYLOCTYL)-N'-(2-ADAMANTYL)ETHANE-1,2-DIAMINE HYDROCHLORIDE", "inchikey": "YOSHOBYJJKJAAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42N2.ClH/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18;/h16-24H,4-15H2,1-3H3;1H", "smiles": "Cl.CC(C)CCCC(C)CCNCCNC1C2CC3CC(CC1C3)C2"}, {"compound_id": 3209003, "pref_name": "(3\u00c3\u0178,4A)-3,23-DIHYDROXYOLEAN-12-EN-28-OIC ACID", "inchikey": "PGOYMURMZNDHNS-MYPRUECHSA-N", "inchi": "InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3248159, "pref_name": "OCTADECANAL", "inchikey": "FWWQKRXKHIRPJY-UHFFFAOYSA-N", "inchi": 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"6-(3-(3-FLUOROPHENYL)-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE", "inchikey": "TXWYMDJVFHYNPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13FN4O/c22-16-8-4-7-15(11-16)20-25-23-13-26(20)17-9-10-18-19(12-17)27-21(24-18)14-5-2-1-3-6-14/h1-13H", "smiles": "Fc1cccc(c1)c2nncn2c3ccc4nc(oc4c3)c5ccccc5"}, {"compound_id": 3440478, "pref_name": "4-NITRO-(2'-NITRO)CINNAMANILIDE", "inchikey": "OWISNJOTPSPTEY-BJMVGYQFSA-N", "inchi": "InChI=1S/C15H11N3O5/c19-15(16-12-6-8-13(9-7-12)17(20)21)10-5-11-3-1-2-4-14(11)18(22)23/h1-10H,(H,16,19)/b10-5+", "smiles": "[O-][N+](=O)c1ccc(NC(=O)\\C=C\\c2ccccc2[N+](=O)[O-])cc1"}, {"compound_id": 3199093, "pref_name": "2,4,6-TRIMETHYL-4-PHENYL-1,3-DIOXANE", "inchikey": "IEZPIUQRQRWIFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-10-9-13(3,15-11(2)14-10)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3", "smiles": "CC1CC(C)(OC(C)O1)c2ccccc2"}, {"compound_id": 3247908, "pref_name": "BENZENESULFONAMIDE, 4-AMINO-2,5-DICHLORO-N-ETHYL-", "inchikey": "YFXVCZINZDQVCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10Cl2N2O2S/c1-2-12-15(13,14)8-4-5(9)7(11)3-6(8)10/h3-4,12H,2,11H2,1H3", "smiles": "CCNS(=O)(=O)c1c(Cl)cc(N)c(Cl)c1"}, {"compound_id": 3200696, "pref_name": "AY 16804", "inchikey": "LBOKTHVXIPFAJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O3/c13-11-8-5-7-10(11)6-3-1-2-4-9-12(14)15/h7H,1-6,8-9H2,(H,14,15)", "smiles": "OC(=O)CCCCCCC1=CCCC1=O"}, {"compound_id": 3226419, "pref_name": "2-(DIISOPROPYLAMINO)ETHANETHIOL HYDROCHLORIDE", "inchikey": "UTPHRZRWMXLNIK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19NS.ClH/c1-7(2)9(5-6-10)8(3)4;/h7-8,10H,5-6H2,1-4H3;1H", "smiles": "Cl.SCCN(C(C)C)C(C)C"}, {"compound_id": 3202448, "pref_name": "TITANIUM, OXIDES", "inchikey": "SOQBVABWOPYFQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/2O.Ti/q2*-2;+4", "smiles": "[O--].[O--].[Ti+4]"}, {"compound_id": 3444056, "pref_name": "3BETA,17ALPHA-DIHYDROXY-16ALPHA-(2-HYDROXY ETHOXY)PREGN-5-EN-20-ONE", "inchikey": "FBGJGNGEKNRRDL-QHKUYLHMSA-N", "inchi": 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"(Z)-2-[(3-METHOXY-4-BENZYLOXYPHENYL)METHYLENE]-4,6-DIMETHOXY-3(2H)-BENZOFURANONE", "inchikey": "NBBAGECLEQZMAE-FMCGGJTJSA-N", "inchi": "InChI=1S/C25H22O6/c1-27-18-13-21(29-3)24-22(14-18)31-23(25(24)26)12-17-9-10-19(20(11-17)28-2)30-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3/b23-12-", "smiles": "COc1cc(OC)c2C(=O)\\C(=C\\c3ccc(OCc4ccccc4)c(OC)c3)\\Oc2c1"}, {"compound_id": 3255279, "pref_name": "2,4(1H,3H)-PYRIMIDINEDIONE, DIHYDRO-", "inchikey": "OIVLITBTBDPEFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)", "smiles": "O=C1CCNC(=O)N1"}, {"compound_id": 3227716, "pref_name": "6-BENZOTHIAZOLESULFONIC ACID, 2-AMINO-", "inchikey": "CKAGMVXJHAZUBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O3S2/c8-7-9-5-2-1-4(14(10,11)12)3-6(5)13-7/h1-3H,(H2,8,9)(H,10,11,12)", "smiles": "Nc1nc2c(s1)cc(cc2)S(=O)(=O)O"}, {"compound_id": 3245751, "pref_name": "ALPHA-CAROTENE", "inchikey": "ANVAOWXLWRTKGA-NTXLUARGSA-N", "inchi": 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3-(3-(3-ETHOXY-1-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)PROPYLAMINO)-3-((3AS,5S,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "ICMHPLKAFJYHLW-ASIFGKSOSA-N", "inchi": "InChI=1S/C29H50N2O12/c1-9-36-18(32)14-16(20-22(34-7)24-26(38-20)42-28(3,4)40-24)30-12-11-13-31-17(15-19(33)37-10-2)21-23(35-8)25-27(39-21)43-29(5,6)41-25/h16-17,20-27,30-31H,9-15H2,1-8H3/t16?,17?,20-,21+,22+,23-,24-,25+,26-,27+", "smiles": "CCOC(=O)CC(NCCCNC(CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC"}, {"compound_id": 3217829, "pref_name": "1H,4H-3A,8A-EPOXY-4,7-METHANOAZULENE, HEXAHYDRO-1,4,10,10-TETRAMETHYL-", "inchikey": "ITGOXMFOJUVODK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-10-5-8-15-13(4)7-6-11(12(13,2)3)9-14(10,15)16-15/h10-11H,5-9H2,1-4H3", "smiles": "CC1CCC23OC12CC4CCC3(C)C4(C)C"}, {"compound_id": 3255370, "pref_name": "FOMOCAINE", "inchikey": "CVHGCWVMTZWGAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO2/c1-2-6-20(7-3-1)23-17-19-10-8-18(9-11-19)5-4-12-21-13-15-22-16-14-21/h1-3,6-11H,4-5,12-17H2", "smiles": "C(CN1CCOCC1)Cc1ccc(COc2ccccc2)cc1"}, {"compound_id": 3260588, "pref_name": "ETHYL 2-(4-FORMYLPHENOXY)PROPIONATE", "inchikey": "LGKWYOQEGGBNPN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O4/c1-3-15-12(14)9(2)16-11-6-4-10(8-13)5-7-11/h4-9H,3H2,1-2H3", "smiles": "O=CC1=CC=C(OC(C(=O)OCC)C)C=C1"}, {"compound_id": 3253112, "pref_name": "CERIUM(3+) 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE", "inchikey": "DLNAGPYXDXKSDK-UHFFFAOYSA-K", "inchi": "InChI=1/C6H8O7.Ce/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3", "smiles": "[Ce+3].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]"}, {"compound_id": 3245215, "pref_name": "ACETIC ACID, ISOCYANATO-, ETHYL ESTER", "inchikey": "DUVOZUPPHBRJJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3", "smiles": "CCOC(=O)CN=C=O"}, {"compound_id": 3220748, "pref_name": "2-[(6-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-2-METHYLBUTANENITRILE (NEOLINUSTATIN)", "inchikey": "WOSYVGNDRYBQCQ-BARGLTKPSA-N", "inchi": "InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1", "smiles": "CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O"}, {"compound_id": 3454700, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-CYANO-3-METHYLGUANIDINE", "inchikey": "XYQYUFGOEDNZIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN5/c1-12-9(15-6-11)14-5-7-2-3-8(10)13-4-7/h2-4H,5H2,1H3,(H2,12,14,15)", "smiles": "CN\\C(=N/C#N)\\NCc1ccc(Cl)nc1"}, {"compound_id": 3447053, "pref_name": "(+/-)-2,3,8,10-TETRAHYDROXY-5,5-DIMETHYL-5,6A,7,12A-TETRAHYDRO[1]BENZOPYRANO[3,2-C][2]BENZOPYRANS", "inchikey": "QEJAXMORBPLKCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O6/c1-18(2)11-7-14(22)13(21)5-9(11)17-16(24-18)6-10-12(20)3-8(19)4-15(10)23-17/h3-5,7,16-17,19-22H,6H2,1-2H3", "smiles": "CC1(C)OC2Cc3c(O)cc(O)cc3OC2c4cc(O)c(O)cc14"}, {"compound_id": 3431341, "pref_name": "(S)-2-AMINO-3-(1H-IMIDAZOL-4-YL)-1-PHENYLPROPAN-1-ONE DIHYDROCHLORIDE", "inchikey": "OGUMZKABRZGZSV-IDMXKUIJSA-N", "inchi": "InChI=1S/C12H13N3O.2ClH/c13-11(6-10-7-14-8-15-10)12(16)9-4-2-1-3-5-9;;/h1-5,7-8,11H,6,13H2,(H,14,15);2*1H/t11-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)c2ccccc2"}, {"compound_id": 3224088, "pref_name": "1,4-BENZENEDIOL, 2,6-DIMETHYL-", "inchikey": "SGWZVZZVXOJRAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H3", "smiles": "Cc1cc(O)cc(C)c1O"}, {"compound_id": 3235907, "pref_name": "2,2,2-TRIBROMOETHANOL", "inchikey": "YFDSDPIBEUFTMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Br3O/c3-2(4,5)1-6/h6H,1H2", "smiles": "OCC(Br)(Br)Br"}, {"compound_id": 3195110, "pref_name": "BIS(2,3-DIBROMOPROPYL) PHTHALATE", "inchikey": "IVARTEJQLIMVJT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14Br4O4/c15-5-9(17)7-21-13(19)11-3-1-2-4-12(11)14(20)22-8-10(18)6-16/h1-4,9-10H,5-8H2", "smiles": "O=C(OCC(Br)CBr)C=1C=CC=CC1C(=O)OCC(Br)CBr"}, {"compound_id": 3248756, "pref_name": "(Z)-TETRAHYDRO-2,2-DIMETHYL-5-(1-METHYL-1-PROPENYL)FURAN", "inchikey": "LPEYLSKLVYWOEQ-YVMONPNESA-N", "inchi": "InChI=1/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3", "smiles": "CC=C(C)/C1CCC(C)(C)O1"}, {"compound_id": 3430073, "pref_name": "LATRUNCULIN A", "inchikey": "DDVBPZROPPMBLW-IZGXTMSKSA-N", "inchi": "InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1", "smiles": "C[C@H]1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]3CSC(=O)N3)OC(=O)\\C=C(\\C)/CC\\C=C\\C=C/1"}, {"compound_id": 3197396, "pref_name": "LINURON", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)", "smiles": "CN(C(=O)Nc1ccc(c(c1)Cl)Cl)OC"}, {"compound_id": 3449949, "pref_name": "ETHYL 4-((7-METHOXY-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)METHOXY)BENZOATE", "inchikey": "RGLGLBDCRRYAAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O6/c1-3-22-19(20)13-4-6-15(7-5-13)25-12-14-10-17-18(11-16(14)21-2)24-9-8-23-17/h4-7,10-11H,3,8-9,12H2,1-2H3", "smiles": "CCOC(=O)c1ccc(OCc2cc3OCCOc3cc2OC)cc1"}, {"compound_id": 3206907, "pref_name": "LITHIUM SODIUM 7-[[4-[[[[4-[(4,8-DISULPHO-2-NAPHTHYL)AZO]-2-METHOXY-5-METHYLPHENYL]AMINO]CARBONYL]AMINO]-5-METHOXY-O-TOLYL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "CXSAZILGSUDMSC-UHFFFAOYSA-L", "inchi": "InChI=1/C37H32N6O15S4.Li.Na/c1-19-10-30(32(57-3)17-28(19)42-40-22-9-8-21-12-24(59(45,46)47)16-36(26(21)13-22)62(54,55)56)38-37(44)39-31-11-20(2)29(18-33(31)58-4)43-41-23-14-27-25(35(15-23)61(51,52)53)6-5-7-34(27)60(48,49)50;;/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2", "smiles": "[Li+].[Na+].O=C(NC1=CC(=C(N=NC2=CC=C3C=C(C=C(C3=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1OC)C)NC4=CC(=C(N=NC=5C=C6C(C=CC=C6S(=O)(=O)O)=C(C5)S(=O)(=O)O)C=C4OC)C"}, {"compound_id": 3199947, "pref_name": "3,8-DIAMINO-6-PHENYLPHENANTHRIDINE", "inchikey": "CPNAVTYCORRLMH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H15N3/c20-13-6-8-15-16-9-7-14(21)11-18(16)22-19(17(15)10-13)12-4-2-1-3-5-12/h1-11H,20-21H2", "smiles": "N=1C=2C=C(N)C=CC2C=3C=CC(N)=CC3C1C=4C=CC=CC4"}, {"compound_id": 3193679, "pref_name": "1H-PYRROLE-2-ACETIC ACID, 1-METHYL-, ETHYL ESTER", "inchikey": "OORBYQVSQSXKRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-3-12-9(11)7-8-5-4-6-10(8)2/h4-6H,3,7H2,1-2H3", "smiles": "CCOC(=O)Cc1cccn1C"}, {"compound_id": 3234080, "pref_name": "6-O-A-D-GLUCOPYRANOSYL-D-GLUCOSE", "inchikey": "AYRXSINWFIIFAE-YJOKQAJESA-N", "inchi": "InChI=1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2", "smiles": "O=CC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3217472, "pref_name": "ROSUVASTATIN METHYL ESTER", "inchikey": "SUTPUCLJAVPJRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30FN3O6S/c1-14(2)21-19(11-10-17(28)12-18(29)13-20(30)33-4)22(15-6-8-16(24)9-7-15)26-23(25-21)27(3)34(5,31)32/h6-11,14,17-18,28-29H,12-13H2,1-5H3", "smiles": "COC(=O)CC(O)CC(O)C=Cc1c(nc(nc1-c1ccc(F)cc1)N(C)S(C)(=O)=O)C(C)C"}, {"compound_id": 3436775, "pref_name": "2,5-BIS(3,4-DIACETOXYBENZYLIDENE)CYCLOPENTANONE", "inchikey": "BINSAJVGLZWPDF-XHQRYOPUSA-N", "inchi": "InChI=1S/C27H24O9/c1-15(28)33-23-9-5-19(13-25(23)35-17(3)30)11-21-7-8-22(27(21)32)12-20-6-10-24(34-16(2)29)26(14-20)36-18(4)31/h5-6,9-14H,7-8H2,1-4H3/b21-11+,22-12+", "smiles": "CC(=O)Oc1ccc(\\C=C\\2/CC\\C(=C/c3ccc(OC(=O)C)c(OC(=O)C)c3)\\C2=O)cc1OC(=O)C"}, {"compound_id": 3432741, "pref_name": "10BETA-EUDESM-4-EN-3-ONE-11,12-DIOL ", "inchikey": "PCAGALHLORFJSI-IFVPNFOKSA-N", "inchi": "InChI=1S/C15H24O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h11,16,18H,4-9H2,1-3H3/t11-,14+,15?/m1/s1", "smiles": "CC1=C2C[C@@H](CC[C@@]2(C)CCC1=O)C(C)(O)CO"}, {"compound_id": 3459893, "pref_name": "6'-AMINO-1-(6-BROMOHEXYL)-3'-METHYL-2-OXO-1'-PHENYL-1'H-SPIRO[INDOLINE-3,4'-PYRANO[2,3-C]PYRAZOLE]-5'-CARBONITRILE", "inchikey": "CLCSBLVRORNEHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26BrN5O2/c1-18-23-25(33(31-18)19-11-5-4-6-12-19)35-24(30)21(17-29)27(23)20-13-7-8-14-22(20)32(26(27)34)16-10-3-2-9-15-28/h4-8,11-14H,2-3,9-10,15-16,30H2,1H3", "smiles": "Cc1nn(c2OC(=C(C#N)C3(C(=O)N(CCCCCCBr)c4ccccc34)c12)N)c5ccccc5"}, {"compound_id": 3253351, "pref_name": "OXOAMIDE", "inchikey": "WOOSCPWOYYLIHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2/c1-11-10(14)5-4-9(13)8-3-2-6-12-7-8/h2-3,6-7H,4-5H2,1H3,(H,11,14)", "smiles": "O=C(c1cccnc1)CCC(=O)NC"}, {"compound_id": 3194884, "pref_name": "1-METHOXY-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENE", "inchikey": "HZDZRGKULMGCJE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17-5/h8,10,12H,6-7,9,11,13H2,1-5H3", "smiles": "O(C)CC=C(C)CCC=C(C)CCC=C(C)C"}, {"compound_id": 3207947, "pref_name": "1,1,2,3-TETRACHLOROPROPANE", "inchikey": "BUQMVYQMVLAYRU-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4Cl4/c4-1-2(5)3(6)7/h2-3H,1H2", "smiles": "ClCC(Cl)C(Cl)Cl"}, {"compound_id": 3210646, "pref_name": "(2E,4E)-HEPTA-2,4-DIEN-1-OL", "inchikey": "MDRZSADXFOPYOC-VNKDHWASSA-N", "inchi": "InChI=1/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3", "smiles": "OCC=CC=CCC"}, {"compound_id": 2125355, "pref_name": "TALC", "inchikey": "FPAFDBFIGPHWGO-UHFFFAOYSA-N", "inchi": "InChI=1S/3Mg.4O2Si.H2O.3O/c;;;4*1-3-2;;;;/h;;;;;;;1H2;;;", "smiles": "O.O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O"}, {"compound_id": 3435335, "pref_name": "(2,6-DICHLOROBENZYLIDENE)(3-FLUOROPHENYL)AMINE", "inchikey": "XTXQLMISKJOYAU-CAOOACKPSA-N", "inchi": "InChI=1S/C13H8Cl2FN/c14-12-5-2-6-13(15)11(12)8-17-10-4-1-3-9(16)7-10/h1-8H/b17-8+", "smiles": "Fc1cccc(c1)\\N=C\\c2c(Cl)cccc2Cl"}, {"compound_id": 3432222, "pref_name": "SID26669713 ", "inchikey": "BBQDLDVSEDAYAA-AATRIKPKSA-N", "inchi": "InChI=1S/C9H7NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)/b6-5+", "smiles": "OC(=O)\\C=C\\c1ccccc1[N+](=O)[O-]"}, {"compound_id": 3234376, "pref_name": "2-ETHYL-2-(HYDROXYMETHYL)PROPANE-1,3-DIYL DINONAN-1-OATE", "inchikey": "OSWACFGNXYGNIT-UHFFFAOYSA-N", "inchi": "InChI=1/C24H46O5/c1-4-7-9-11-13-15-17-22(26)28-20-24(6-3,19-25)21-29-23(27)18-16-14-12-10-8-5-2/h25H,4-21H2,1-3H3", "smiles": "O=C(OCC(CO)(COC(=O)CCCCCCCC)CC)CCCCCCCC"}, {"compound_id": 2126226, "pref_name": "CHLORAL HYDRATE", "inchikey": "RNFNDJAIBTYOQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H", "smiles": "OC(O)C(Cl)(Cl)Cl"}, {"compound_id": 3227200, "pref_name": "3-THIAZOLIDINEACETIC ACID, 4-OXO-2-THIOXO-", "inchikey": "JGRMXPSUZIYDRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)", "smiles": "OC(=O)CN1C(=O)CSC1=S"}, {"compound_id": 3222314, "pref_name": "4-HYDROXY-A-(4-HYDROXY-2-OXO-2H-1-BENZOPYRAN-3-YL)-2-OXO-2H-1-BENZOPYRAN-3-ACETIC ACID", "inchikey": "NEDXBAMFCBNKIB-UHFFFAOYSA-N", "inchi": "InChI=1/C20H12O8/c21-16-9-5-1-3-7-11(9)27-19(25)14(16)13(18(23)24)15-17(22)10-6-2-4-8-12(10)28-20(15)26/h1-8,13,21-22H,(H,23,24)", "smiles": "O=C1OC=2C=CC=CC2C(O)=C1C(C(=O)O)C=3C(=O)OC=4C=CC=CC4C3O"}, {"compound_id": 3209171, "pref_name": "CITRAZINIC ACID", "inchikey": "CSGQJHQYWJLPKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)", "smiles": "OC(=O)c1cc(=O)[nH]c(O)c1"}, {"compound_id": 3208898, "pref_name": "3,6-DIMETHYLHEPTENE-1-NITRILE", "inchikey": "BCUSWIAEJDAZAX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15N/c1-8(2)4-5-9(3)6-7-10/h6,8H,4-5H2,1-3H3", "smiles": "N#CC=C(C)CCC(C)C"}, {"compound_id": 3251401, "pref_name": "7-[[2-ACETAMIDO-2-DEOXY-\u00df-D-GLUCOPYRANOSYL]OXY]-4-METHYL-2H-1-BENZOPYRAN-2-ONE", "inchikey": "QCTHLCFVVACBSA-JVNHZCFISA-N", "inchi": "InChI=1/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)", "smiles": "O=C1OC=2C=C(OC3OC(CO)C(O)C(O)C3NC(=O)C)C=CC2C(=C1)C"}, {"compound_id": 3242500, "pref_name": "DECANEDIOIC ACID, DI-2-PROPENYL ESTER", "inchikey": "NUVBFTZPEYQYGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O4/c1-3-13-19-15(17)11-9-7-5-6-8-10-12-16(18)20-14-4-2/h3-4H,1-2,5-14H2", "smiles": "C=CCOC(=O)CCCCCCCCC(=O)OCC=C"}, {"compound_id": 3246062, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAPENTACONTAN-1-OL", "inchikey": "VGQGNMMASGDTMR-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3224227, "pref_name": "2-AMINO-5-BROMOPYRIDINE", "inchikey": "WGOLHUGPTDEKCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5BrN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)", "smiles": "Nc1ncc(Br)cc1"}, {"compound_id": 3435611, "pref_name": "(E)-METHYL 2-(2-((3-(2,4-DIMETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "VSLZYCZHWCEEDP-XTCLZLMSSA-N", "inchi": "InChI=1S/C24H27N3O4/c1-15-11-12-19(16(2)13-15)21-17(3)23(27(4)25-21)31-14-18-9-7-8-10-20(18)22(26-30-6)24(28)29-5/h7-13H,14H2,1-6H3/b26-22+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(C)cc3C"}, {"compound_id": 3242974, "pref_name": "FLUMETHRIN", "inchikey": "YXWCBRDRVXHABN-JCMHNJIXSA-N", "inchi": "InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3/b22-15-", "smiles": "CC1(C)C(C=C(/Cl)c2ccc(Cl)cc2)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1"}, {"compound_id": 3241791, "pref_name": "PIPERAZINE-2-CARBOXAMIDE", "inchikey": "BRYCUMKDWMEGMK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)", "smiles": "O=C(N)C1NCCNC1"}, {"compound_id": 3458144, "pref_name": "1-(4-METHYLSULFANYL)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "WHZBOTWDKGGDPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N6S/c1-24-11-8-6-10(7-9-11)15-20-22-17-21-19-14-12-4-2-3-5-13(12)18-16(14)23(15)17/h2-9,18H,1H3", "smiles": "CSc1ccc(cc1)c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3459831, "pref_name": "3-(4-METHOXYPHENYL)-1-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "OEFOVQFJRDIUTL-NYYWCZLTSA-N", "inchi": "InChI=1S/C16H13NO4/c1-21-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(8-6-13)17(19)20/h2-11H,1H3/b11-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3238382, "pref_name": "MOFOXIME", "inchikey": "HRVDUVFNYUFLPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O4/c1-11(15-18)12-2-4-13(5-3-12)20-10-14(17)16-6-8-19-9-7-16/h2-5,11H,6-10H2,1H3", "smiles": "CC(=N/O)c1ccc(OCC(=O)N2CCOCC2)cc1"}, {"compound_id": 3237493, "pref_name": "BENZOYL CHLORIDE, O-BROMO-", "inchikey": "NZCKTGCKFJDGFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrClO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H", "smiles": "ClC(=O)c1c(Br)cccc1"}, {"compound_id": 2126893, "pref_name": "GUADECITABINE", "inchikey": "GUWXKKAWLCENJA-WGWHJZDNSA-N", "inchi": "InChI=1S/C18H24N9O10P/c19-16-22-6-27(18(31)25-16)12-2-8(9(3-28)35-12)37-38(32,33)34-4-10-7(29)1-11(36-10)26-5-21-13-14(26)23-17(20)24-15(13)30/h5-12,28-29H,1-4H2,(H,32,33)(H2,19,25,31)(H3,20,23,24,30)/t7-,8-,9+,10+,11+,12+/m0/s1", "smiles": "Nc1ncn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)n1"}, {"compound_id": 3228106, "pref_name": "HEXAKIS(BROMOMETHYL)BENZENE", "inchikey": "XJOUCILNLRXRTF-UHFFFAOYSA-N", "inchi": 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"1-S-[(1Z)-2-METHYL-N-(SULFOOXY)BUTANIMIDOYL]-1-THIO-BETA-D-GLUCOPYRANOSE (GLUCOCOCHLEARIN)", "inchikey": "TUSWQPFNQXCPGB-ANPCENJRSA-N", "inchi": "InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-10-/t5?,6-,7-,8+,9-,11+/m1/s1", "smiles": "CCC(C)/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3441561, "pref_name": "4-ETHOXY-1-PROPOXYBENZENE", "inchikey": "KDFBBZAKKWUHAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-3-9-13-11-7-5-10(6-8-11)12-4-2/h5-8H,3-4,9H2,1-2H3", "smiles": "CCCOc1ccc(OCC)cc1"}, {"compound_id": 3215489, "pref_name": "SORBITAN TRIOLEATE", "inchikey": "PRXRUNOAOLTIEF-XDTJCZEISA-N", "inchi": 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"InChI=1S/C23H34N6O/c1-2-30-19-18-29-22-9-4-3-8-21(22)25-23(29)20-27-16-14-26(15-17-27)11-5-6-12-28-13-7-10-24-28/h3-4,7-10,13H,2,5-6,11-12,14-20H2,1H3", "smiles": "CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc4ccccc14"}, {"compound_id": 3449080, "pref_name": "REL-(1R,6R)-3-(4-METHOXY-2-NITROBENZOYL)BICYCLO[4.1.0]HEPTANE-2,4-DIONE", "inchikey": "WGUAYQGBMWUTRO-NIHIGFJPSA-N", "inchi": "InChI=1S/C15H13NO6/c1-22-8-2-3-9(11(6-8)16(20)21)14(18)13-12(17)5-7-4-10(7)15(13)19/h2-3,6-7,10,13H,4-5H2,1H3/t7-,10-,13?/m1/s1", "smiles": "COc1ccc(C(=O)C2C(=O)C[C@H]3C[C@H]3C2=O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3203834, "pref_name": "2-ETHYL-2-(((1-OXOHEXADECYL)OXY)METHYL)PROPANE-1,3-DIYL BISPALMITATE", "inchikey": "SNVRYGMDRIKHED-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H104O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-51(55)58-48-54(8-4,49-59-52(56)46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)50-60-53(57)47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-50H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3219588, "pref_name": "PIPERAZINE, 1-ISOPROPYL-", "inchikey": "WHKWMTXTYKVFLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2/c1-7(2)9-5-3-8-4-6-9/h7-8H,3-6H2,1-2H3", "smiles": "CC(C)N1CCNCC1"}, {"compound_id": 2123214, "pref_name": "BLEOMYCIN SULFATE", "inchikey": "WUIABRMSWOKTOF-OYALTWQYSA-O", "inchi": "InChI=1S/C55H83N17O21S3.H2O4S/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6;1-5(2,3)4/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88);(H2,1,2,3,4)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-;/m0./s1", "smiles": 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"smiles": "Cc1cc(C)c(OP2(=O)OCC(C)(C)CO2)c(C)c1"}, {"compound_id": 3224942, "pref_name": "N,N-DIMETHYLPHENOTHIAZINE-2-SULPHONAMIDE", "inchikey": "KMMXCCWCGOUAGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O2S2/c1-16(2)20(17,18)10-7-8-14-12(9-10)15-11-5-3-4-6-13(11)19-14/h3-9,15H,1-2H3", "smiles": "CN(C)S(=O)(=O)c1ccc2Sc3ccccc3Nc2c1"}, {"compound_id": 3200700, "pref_name": "TRICHLOROACROLEIN", "inchikey": "ZLWJEEVJKLGSRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl3O/c4-2(1-7)3(5)6/h1H", "smiles": "ClC(Cl)=C(Cl)C=O"}, {"compound_id": 2127322, "pref_name": "MENAQUINONE 7", "inchikey": "RAKQPZMEYJZGPI-LJWNYQGCSA-N", "inchi": "InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O"}, {"compound_id": 3260064, "pref_name": "6A,9-DIFLUORO-11\u00df,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-HEXANOATE", "inchikey": "OZZXICRREQZMOQ-ANHDKODLSA-N", "inchi": "InChI=1/C28H38F2O5/c1-5-6-7-8-24(34)35-15-22(32)25-16(2)11-18-19-13-21(29)20-12-17(31)9-10-27(20,4)28(19,30)23(33)14-26(18,25)3/h9-10,12,16,18-19,21,23,25,33H,5-8,11,13-15H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(C(=O)COC(=O)CCCCC)C4(C)CC(O)C32F)C"}, {"compound_id": 3446158, "pref_name": "2-(1-ETHYL PROPYLIDENE-HYDRAZINO)-3-(3-METHYOXYPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "MVIZDHRQMRHVDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O2/c1-4-14(5-2)22-23-20-21-18-12-7-6-11-17(18)19(25)24(20)15-9-8-10-16(13-15)26-3/h6-13H,4-5H2,1-3H3,(H,21,23)", "smiles": "CCC(=NNC1=Nc2ccccc2C(=O)N1c3cccc(OC)c3)CC"}, {"compound_id": 3197626, "pref_name": "2-MERCAPTOETHANOL", "inchikey": "DGVVWUTYPXICAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2", "smiles": "OCCS"}, {"compound_id": 3200950, "pref_name": "1,1-DIMETHYL-3-OXOBUTYL METHACRYLATE", "inchikey": "JIPZQYMKXPLEKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O3/c1-7(2)9(12)13-10(4,5)6-8(3)11/h1,6H2,2-5H3", "smiles": "CC(=O)CC(C)(C)OC(=O)C(=C)C"}, {"compound_id": 3217775, "pref_name": "2-(2-METHYLPROP-2-EN-1-YL)CYCLODODECAN-1-ONE", "inchikey": "RSOBFXURUKCIKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O/c1-14(2)13-15-11-9-7-5-3-4-6-8-10-12-16(15)17/h15H,1,3-13H2,2H3", "smiles": "CC(=C)CC1CCCCCCCCCCC1=O"}, {"compound_id": 3450415, "pref_name": "6-CHLORO-2-((4-CHLOROPHENOXY)METHYL)-3-METHYL-3H-QUINAZOLIN-4-ONE", "inchikey": "LOWGIVVVSDEFDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2O2/c1-20-15(9-22-12-5-2-10(17)3-6-12)19-14-7-4-11(18)8-13(14)16(20)21/h2-8H,9H2,1H3", "smiles": "CN1C(=Nc2ccc(Cl)cc2C1=O)COc3ccc(Cl)cc3"}, {"compound_id": 3214161, "pref_name": "DIMETHYL (1,2,3,4,4A,5,8,8A-OCTAHYDRO-1,4:5,8-DIMETHANONAPHTHALEN-2-YL)METHYL PHOSPHITE", "inchikey": "CXSSLOLTFYXFDC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H23O3P/c1-16-19(17-2)18-8-12-6-11-7-13(12)15-10-4-3-9(5-10)14(11)15/h3-4,9-15H,5-8H2,1-2H3", "smiles": "O(P(OC)OCC1CC2CC1C3C4C=CC(C4)C23)C"}, {"compound_id": 3196649, "pref_name": "4-METHOXYBENZYL ALCOHOL (O-,M-,P-).", "inchikey": "WYLYBQSHRJMURN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-10-8-5-3-2-4-7(8)6-9/h2-5,9H,6H2,1H3", "smiles": "COc1ccccc1CO"}, {"compound_id": 3429524, "pref_name": "(S)-2-(4-(3-(1-(CARBOXYMETHYL)-2,3-DIHYDRO-1H-INDEN-5-YLOXY)PROPOXY)-3-PROPYLPHENYL)-4-(HYDROXYMETHYL)THIAZOLE-5-CARBOXYLIC ACID ", "inchikey": "DZROKMVTHSSOLL-SFHVURJKSA-N", "inchi": "InChI=1S/C28H31NO7S/c1-2-4-19-13-20(27-29-23(16-30)26(37-27)28(33)34)7-10-24(19)36-12-3-11-35-21-8-9-22-17(14-21)5-6-18(22)15-25(31)32/h7-10,13-14,18,30H,2-6,11-12,15-16H2,1H3,(H,31,32)(H,33,34)/t18-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(CO)c(s4)C(=O)O"}, {"compound_id": 3444756, "pref_name": "N-(3-AMINO-3-(CYANOIMINO)PROPYL)-4-(4-(4-(BIS(OXIRAN-2-YLMETHYL)AMINO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE", "inchikey": "RVSUIHKVQAZZGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H34N10O5/c1-35-9-17(6-22(35)26(39)31-5-4-25(30)32-16-29)33-27(40)23-7-18(10-36(23)2)34-28(41)24-8-19(11-37(24)3)38(12-20-14-42-20)13-21-15-43-21/h6-11,20-21H,4-5,12-15H2,1-3H3,(H2,30,32)(H,31,39)(H,33,40)(H,34,41)", "smiles": "Cn1cc(NC(=O)c2cc(NC(=O)c3cc(cn3C)N(CC4CO4)CC5CO5)cn2C)cc1C(=O)NCC\\C(=N\\C#N)\\N"}, {"compound_id": 3260933, "pref_name": "SAMBUCINOL", "inchikey": "GFLMBFRNOPTZDK-CMBQYIQPSA-N", "inchi": "InChI=1S/C15H22O4/c1-9-4-5-12(2)13(3)7-10(17)11-14(13,8-16)19-15(12,6-9)18-11/h6,10-11,16-17H,4-5,7-8H2,1-3H3/t10-,11+,12+,13+,14+,15+/m0/s1", "smiles": "CC1=C[C@]23[C@](CC1)([C@]4(C[C@@H]([C@H]([C@]4(O2)CO)O3)O)C)C"}, {"compound_id": 3455785, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-5,6,7,8-TETRAHYDROQUINAZOLIN-4-OL", "inchikey": "NVIXNXWBKSDOSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O/c1-8-7-9(2)17(16-8)13-14-11-6-4-3-5-10(11)12(18)15-13/h7H,3-6H2,1-2H3,(H,14,15,18)", "smiles": "Cc1cc(C)n(n1)c2nc(O)c3CCCCc3n2"}, {"compound_id": 3221380, "pref_name": "2-(2,6-DIMETHYLHEPT-5-ENYL)-1,3-DIOXOLANE", "inchikey": "KCHXLUDCEMDEFL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,11-12H,4,6-9H2,1-3H3", "smiles": "O1CCOC1CC(C)CCC=C(C)C"}, {"compound_id": 3229372, "pref_name": "METHYL HYDROGEN 2-NITROTEREPHTHALATE", "inchikey": "MIIADZYPHVTLPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO6/c1-16-9(13)6-3-2-5(8(11)12)4-7(6)10(14)15/h2-4H,1H3,(H,11,12)", "smiles": "COC(=O)c1ccc(cc1[N+]([O-])=O)C(O)=O"}, {"compound_id": 2321302, "pref_name": "OTX-008", "inchikey": "CQVAQQNDZCZBSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H72N8O8/c1-57(2)25-21-53-45(61)33-65-49-37-13-9-14-38(49)30-40-16-11-18-42(51(40)67-35-47(63)55-23-27-59(5)6)32-44-20-12-19-43(52(44)68-36-48(64)56-24-28-60(7)8)31-41-17-10-15-39(29-37)50(41)66-34-46(62)54-22-26-58(3)4/h9-20H,21-36H2,1-8H3,(H,53,61)(H,54,62)(H,55,63)(H,56,64)", "smiles": "CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)C2"}, {"compound_id": 2128204, "pref_name": "SIMMITECAN", "inchikey": "XPVBLGRILRVSLF-UMSFTDKQSA-N", "inchi": "InChI=1S/C34H38N4O6/c1-3-8-23-24-17-21-19-38-28(18-26-25(31(38)39)20-43-32(40)34(26,42)4-2)30(21)35-27(24)9-10-29(23)44-33(41)37-15-11-22(12-16-37)36-13-6-5-7-14-36/h3,9-10,17-18,22,42H,1,4-8,11-16,19-20H2,2H3/t34-/m0/s1", "smiles": "C=CCc1c(OC(=O)N2CCC(N3CCCCC3)CC2)ccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC"}, {"compound_id": 3439940, "pref_name": "3-(5-{4-(QUINOLIN-4-YLOXY)-6-[4-(3-TRIFLUOROMETHYL-PHENYL)-PIPERAZIN-1-YL]-1,3,5-TRIAZIN-2-YLSULFANYL}-[1,3,4]OXADIAZOL-2-YL)-CHROMEN-2-ONE", "inchikey": "QMMGKKYAUCQIIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H23F3N8O4S/c35-34(36,37)22-9-4-10-23(19-22)44-14-16-45(17-15-44)30-39-31(48-26-12-3-7-20-8-5-13-38-27(20)26)41-32(40-30)50-33-43-42-28(49-33)24-18-21-6-1-2-11-25(21)47-29(24)46/h1-13,18-19H,14-17H2", "smiles": "FC(F)(F)c1cccc(c1)N2CCN(CC2)c3nc(Oc4cccc5cccnc45)nc(Sc6oc(nn6)C7=Cc8ccccc8OC7=O)n3"}, {"compound_id": 3458365, "pref_name": "4-[3-(4-METHYLPHENYL)-6-PHENYL-4-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "VLFCUVWIDGRWOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19F3N4O2S/c1-16-7-9-18(10-8-16)24-23-21(26(27,28)29)15-22(17-5-3-2-4-6-17)31-25(23)33(32-24)19-11-13-20(14-12-19)36(30,34)35/h2-15H,1H3,(H2,30,34,35)", "smiles": "Cc1ccc(cc1)c2nn(c3ccc(cc3)S(=O)(=O)N)c4nc(cc(c24)C(F)(F)F)c5ccccc5"}, {"compound_id": 3442426, "pref_name": "BU-D-DIBOA", "inchikey": "HUSUJNYKXOEVFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO4/c1-2-5-12(15)17-13-9-6-3-4-7-10(9)16-8-11(13)14/h3-4,6-7H,2,5,8H2,1H3", "smiles": "CCCC(=O)ON1C(=O)COc2ccccc12"}, {"compound_id": 3232375, "pref_name": "1,5-DIMETHYLHEX-4-ENYLAMINE", "inchikey": "LINQVIAARQIDQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N/c1-7(2)5-4-6-8(3)9/h5,8H,4,6,9H2,1-3H3", "smiles": "CC(N)CCC=C(C)C"}, {"compound_id": 3445983, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID(3,4-DIMETHOXYBENZYLIDENE)-HYDRAZIDE", "inchikey": "PQVJIZRAZBYHEI-LPYMAVHISA-N", "inchi": "InChI=1S/C21H20N2O4/c1-25-19-11-10-15(12-20(19)26-2)13-22-23-21(24)14-27-18-9-5-7-16-6-3-4-8-17(16)18/h3-13H,14H2,1-2H3,(H,23,24)/b22-13+", "smiles": "COc1ccc(\\C=N\\NC(=O)COc2cccc3ccccc23)cc1OC"}, {"compound_id": 3431958, "pref_name": "SID26731953 ", "inchikey": "SRCVTYGMOHBCER-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4O2/c1-17(10-14(22-24-17)11-6-8-19-9-7-11)16-21-20-15(23-16)12-2-4-13(18)5-3-12/h2-9H,10H2,1H3", "smiles": "CC1(CC(=NO1)c2ccncc2)c3oc(nn3)c4ccc(Cl)cc4"}, {"compound_id": 3242234, "pref_name": "HYGROMYCIN B", "inchikey": "GRRNUXAQVGOGFE-KPBUCVLVSA-N", "inchi": "InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13-,14-,15-,16+,17+,18-,19+,20?/m1/s1", "smiles": "CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N"}, {"compound_id": 2127395, "pref_name": "MK-0873", "inchikey": "JJWKQXNHYDJXKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-7,12-16,19H,10-11H2,(H,27,31)", "smiles": "O=C(NC1CC1)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O"}, {"compound_id": 3243623, "pref_name": "3-ETHYL-2-METHYL-5-SULPHONATOBENZOXAZOLIUM", "inchikey": "ALUDXYYRAJGCDC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11NO4S/c1-3-11-7(2)15-10-5-4-8(6-9(10)11)16(12,13)14/h4-6H,3H2,1-2H3", "smiles": "O=S(=O)([O-])C=1C=CC=2OC(=[N+](C2C1)CC)C"}, {"compound_id": 3259522, "pref_name": "N-PHENYL-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "KVIYXIWBXOQZDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14NO5P/c19-17(18-14-8-2-1-3-9-14)15-10-12-6-4-5-7-13(12)11-16(15)23-24(20,21)22/h1-11H,(H,18,19)(H2,20,21,22)", "smiles": "OP(=O)(O)Oc1cc2c(cccc2)cc1C(=O)Nc1ccccc1"}, {"compound_id": 3433455, "pref_name": "(5Z)-3-BENZYL-5-(4-PHENYLBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "VXCPTQAQSZJYPK-KQWNVCNZSA-N", "inchi": "InChI=1S/C24H18O2/c25-24-22(15-18-7-3-1-4-8-18)17-23(26-24)16-19-11-13-21(14-12-19)20-9-5-2-6-10-20/h1-14,16-17H,15H2/b23-16-", "smiles": "O=C1O\\C(=C/c2ccc(cc2)c3ccccc3)\\C=C1Cc4ccccc4"}, {"compound_id": 3244460, "pref_name": "BARIUM DIBORON TETRAOXIDE", "inchikey": "QBLDFAIABQKINO-UHFFFAOYSA-N", "inchi": "InChI=1/2BO2.Ba/c2*2-1-3;/q2*-1;+2", "smiles": "[Ba+2].[O-]B=O.[O-]B=O"}, {"compound_id": 3261742, "pref_name": "FURFURYL PHENYLACETATE", "inchikey": "RQIJJMRWUPHQGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c14-13(9-11-5-2-1-3-6-11)16-10-12-7-4-8-15-12/h1-8H,9-10H2", "smiles": "O=C(Cc1ccccc1)OCc1ccco1"}, {"compound_id": 3242467, "pref_name": "MK-429", "inchikey": "HGFOOLONGOBCMP-IBGZPJMESA-N", "inchi": "InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)/t19-/m0/s1", "smiles": "COc1ccc(cn1)[C@H](CC(=O)O)N1CCN(CCCc2ccc3CCCNc3n2)C1=O"}, {"compound_id": 3442120, "pref_name": "3-BROMO-N-(3-CHLOROPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "DNFJGJJMHUVMAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrCl2N4O/c16-13-8-12(15(23)20-10-4-1-3-9(17)7-10)22(21-13)14-11(18)5-2-6-19-14/h1-8H,(H,20,23)", "smiles": "Clc1cccc(NC(=O)c2cc(Br)nn2c3ncccc3Cl)c1"}, {"compound_id": 3210329, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[[(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-HYDROXY-3,3-DIMETHYLBUTAN-2-YL]-15-METHOXY-13-OXA-5-AZAHEXACYCLO[13.2.2.12,8.01,6.02,14.012,20]ICOSA-8(20),9,11-TRIEN-11-YL]OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "OOLGGESLZHGXGC-WHHIWHMYSA-N", "inchi": "InChI=1S/C31H43NO10/c1-27(2,3)28(4,38)16-13-29-8-9-31(16,39-5)26-30(29)10-11-32-17(29)12-14-6-7-15(22(42-26)18(14)30)40-25-21(35)19(33)20(34)23(41-25)24(36)37/h6-7,16-17,19-21,23,25-26,32-35,38H,8-13H2,1-5H3,(H,36,37)/t16-,17-,19+,20+,21-,23+,25?,26-,28+,29-,30+,31-/m1/s1", "smiles": "CC(C)(C)[C@](C)([C@H]1C[C@]23CC[C@@]1([C@H]1[C@]43CCN[C@@H]2Cc2ccc(c(c42)O1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC)O"}, {"compound_id": 3435631, "pref_name": "3-{[[BIS-(2-ETHOXY-ETHOXY)-PHOSPHORYL]-(2-FLUORO-PHENYL)-METHYL]-AMINO}-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID 2-ETHOXY-ETHYL ESTER", "inchikey": "DPVCKYAJMIQBFE-BSYVCWPDSA-N", "inchi": "InChI=1S/C24H36FN2O8PS/c1-5-30-12-15-33-24(28)20(18-26)23(37-4)27-22(19-10-8-9-11-21(19)25)36(29,34-16-13-31-6-2)35-17-14-32-7-3/h8-11,22,27H,5-7,12-17H2,1-4H3/b23-20+", "smiles": "CCOCCOC(=O)\\C(=C(/NC(c1ccccc1F)P(=O)(OCCOCC)OCCOCC)\\SC)\\C#N"}, {"compound_id": 3458050, "pref_name": "(S)-2-[[(2E,4E)-5-(1,3-BENZODIOXOL-5-YL)PENTA-2,4-DIENOYL]AMINO]-3-(1H-INDOL-3-YL)PROPANOIC ACID", "inchikey": "VCTHWLOYQMEKHG-PDKFMDAKSA-N", "inchi": "InChI=1S/C23H20N2O5/c26-22(8-4-1-5-15-9-10-20-21(11-15)30-14-29-20)25-19(23(27)28)12-16-13-24-18-7-3-2-6-17(16)18/h1-11,13,19,24H,12,14H2,(H,25,26)(H,27,28)/b5-1+,8-4+/t19-/m0/s1", "smiles": "OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)\\C=C\\C=C\\c3ccc4OCOc4c3"}, {"compound_id": 3238590, "pref_name": "SODIUM ARTESUNATE", "inchikey": "ZISJLHQNEVGTIU-VSPVKKPCSA-M", "inchi": "InChI=1S/C19H28O8.Na/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19;/h10-13,16-17H,4-9H2,1-3H3,(H,20,21);/q;+1/p-1/t10-,11-,12+,13+,16-,17-,18?,19-;/m1./s1", "smiles": "[Na+].C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC([O-])=O)O[C@@H]3OC4(C)CC[C@@H]1[C@@]23OO4"}, {"compound_id": 3220335, "pref_name": "O-DESMETHYLVICRIVIROC ", "inchikey": "KKISTQPVRGXETN-MBSDFSHPSA-N", "inchi": "InChI=1S/C27H36F3N5O2/c1-18-15-34(13-14-35(18)23(16-36)21-5-7-22(8-6-21)27(28,29)30)26(4)9-11-33(12-10-26)25(37)24-19(2)31-17-32-20(24)3/h5-8,17-18,23,36H,9-16H2,1-4H3/t18-,23-/m0/s1", "smiles": "C[C@H]1CN(CCN1[C@@H](CO)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C"}, {"compound_id": 3452381, "pref_name": "2-[1-{3-(3,4-DIMETHOXYPHENYL)-5-(4-METHYLTHIOPHENYL)-4,5-DIHYDRO-1H-PYRAZOLYL}]-4-(4-NITROPHENYL)-[1,3]-THIAZOLE", "inchikey": "IMGDXSCNUSMHOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24N4O4S2/c1-34-25-13-8-19(14-26(25)35-2)22-15-24(18-6-11-21(36-3)12-7-18)30(29-22)27-28-23(16-37-27)17-4-9-20(10-5-17)31(32)33/h4-14,16,24H,15H2,1-3H3", "smiles": "COc1ccc(cc1OC)C2=NN(C(C2)c3ccc(SC)cc3)c4nc(cs4)c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3232089, "pref_name": "3-ETHYL-2-METHYLBENZOTHIAZOLIUM P-TOLUENESULPHONATE", "inchikey": "NJSVJXQJFLLFCG-UHFFFAOYSA-M", "inchi": "InChI=1/C10H12NS.C7H8O3S/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "CC[n+]1c(C)sc2ccccc12.Cc3ccc(cc3)S(=O)(=O)[O-]"}, {"compound_id": 3220637, "pref_name": "5-ISOPROPYL-3-METHYLPHENYL CHLOROFORMATE", "inchikey": "BBPDRHBZXDFJBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO2/c1-7(2)9-4-8(3)5-10(6-9)14-11(12)13/h4-7H,1-3H3", "smiles": "CC(C)c1cc(OC(=O)Cl)cc(C)c1"}, {"compound_id": 3213912, "pref_name": "3-THIETAN-1-OL", "inchikey": "YCGJWFCBFZPGJK-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6OS/c4-3-1-5-2-3/h3-4H,1-2H2", "smiles": "OC1CSC1"}, {"compound_id": 3198777, "pref_name": "N-(2-CHLOROETHYL)-N-METHYLDODECANAMIDE", "inchikey": "JSSZMWBPDFEYBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30ClNO/c1-3-4-5-6-7-8-9-10-11-12-15(18)17(2)14-13-16/h3-14H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)N(C)CCCl"}, {"compound_id": 3261247, "pref_name": "PHYSOPERUVINE", "inchikey": "BKWVNPXVPQOROM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3", "smiles": "[H]C12CCC(O)(CCC1)N2C"}, {"compound_id": 3205959, "pref_name": "DIETHYL (1-METHYLPROPYL)MALONATE", "inchikey": "MIIZSUOEOUHAIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O4/c1-5-8(4)9(10(12)14-6-2)11(13)15-7-3/h8-9H,5-7H2,1-4H3", "smiles": "O=C(OCC)C(C(=O)OCC)C(C)CC"}, {"compound_id": 3433310, "pref_name": "5-AMINO-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(3-CYANOPHENYL)-8-NITRO-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "HYENOPRWEZNNRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClN7O2/c22-17-5-4-14(11-26-17)12-27-6-7-28-20(25)16(10-24)18(19(21(27)28)29(30)31)15-3-1-2-13(8-15)9-23/h1-5,8,11,18H,6-7,12,25H2", "smiles": "NC1=C(C#N)C(C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])c4cccc(c4)C#N"}, {"compound_id": 3237806, "pref_name": "1H,1H-PERFLUOROHEXYLAMINE", "inchikey": "FDIHRNYGDZQEAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4F11N/c7-2(8,1-18)3(9,10)4(11,12)5(13,14)6(15,16)17/h1,18H2", "smiles": "NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3208834, "pref_name": "2-(2-NAPHTHYLOXY)ETHANOL", "inchikey": "BQPBZDSDFCDSAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O2/c13-7-8-14-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2", "smiles": "OCCOc1ccc2ccccc2c1"}, {"compound_id": 3214331, "pref_name": "(S)-5-(AMIDINOAMINO)-2-AMINO-N-2-NAPHTHYLVALERAMIDE MONOHYDROCHLORIDE", "inchikey": "DICSXQHGGOAUNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N5O/c17-14(6-3-9-20-16(18)19)15(22)21-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14H,3,6,9,17H2,(H,21,22)(H4,18,19,20)", "smiles": "[H+].[Cl-].NC(CCCN=C(N)N)C(=O)Nc1ccc2ccccc2c1"}, {"compound_id": 3437460, "pref_name": "N'-(1-(4-BROMOPHENYL)-3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL)-N,N-DIMETHYLFORMIMIDAMIDE", "inchikey": "TTXFKYFGJIEEMY-CIAFOILYSA-N", "inchi": "InChI=1S/C18H16BrClN4/c1-23(2)12-21-18-11-17(13-3-7-15(20)8-4-13)22-24(18)16-9-5-14(19)6-10-16/h3-12H,1-2H3/b21-12+", "smiles": "CN(C)\\C=N\\c1cc(nn1c2ccc(Br)cc2)c3ccc(Cl)cc3"}, {"compound_id": 3449460, "pref_name": "4-[(4-CHLOROPHENYL)HYDROXYMETHYL]-3-METHYLFUROXAN", "inchikey": "HFMGKVVBKYLCOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN2O3/c1-6-9(12-16-13(6)15)10(14)7-2-4-8(11)5-3-7/h2-5,10,14H,1H3", "smiles": "Cc1c(no[n+]1[O-])C(O)c2ccc(Cl)cc2"}, {"compound_id": 3445356, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 4-TERT-BUTYLBENZOATE", "inchikey": "HCWJHJCUEYDZKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO4/c1-21(2,3)15-10-8-14(9-11-15)20(25)26-13-12-22-18(23)16-6-4-5-7-17(16)19(22)24/h4-11H,12-13H2,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3196610, "pref_name": "N-(2-AMINOPROPYL)PROPANE-1,2-DIAMINE", "inchikey": "WIFVBBXWAWZSJA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H17N3/c1-5(7)3-9-4-6(2)8/h5-6,9H,3-4,7-8H2,1-2H3", "smiles": "NC(C)CNCC(N)C"}, {"compound_id": 3452470, "pref_name": "N-PROPYL-6-METHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "GFBQJBNBTSBKOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5/c1-3-9-16-14-13-10-17-20(12-7-5-4-6-8-12)15(13)19-11(2)18-14/h4-8,10H,3,9H2,1-2H3,(H,16,18,19)", "smiles": "CCCNc1nc(C)nc2c1cnn2c3ccccc3"}, {"compound_id": 3231499, "pref_name": "3-(4-METHOXYPHENYL)PROPAN-1-OL", "inchikey": "NIIDHUCLROLCBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7,11H,2-3,8H2,1H3", "smiles": "COc1ccc(CCCO)cc1"}, {"compound_id": 3219832, "pref_name": "OXAN-4-AMINE HYDROCHLORIDE", "inchikey": "AHVQYHFYQWKUKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO/c6-5-1-3-7-4-2-5/h5H,1-4,6H2", "smiles": "[Cl].NC1CCOCC1"}, {"compound_id": 3456177, "pref_name": "N-(2-CHLOROPYRIDIN-4-YL)-1-PHENYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "GPTISLZPPCPSEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClF3N4O/c17-13-8-10(6-7-21-13)22-15(25)12-9-24(11-4-2-1-3-5-11)23-14(12)16(18,19)20/h1-9H,(H,21,22,25)", "smiles": "FC(F)(F)c1nn(cc1C(=O)Nc2ccnc(Cl)c2)c3ccccc3"}, {"compound_id": 3426824, "pref_name": "DICTAMNINE", "inchikey": "WIONIXOBNMDJFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3", "smiles": "COc1c2ccoc2nc3ccccc13"}, {"compound_id": 3232181, "pref_name": "DIPHENYL-PHTHALATE", "inchikey": "DWNAQMUDCDVSLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H", "smiles": "O=C(OC1=CC=CC=C1)C1=CC=CC=C1C(=O)OC1=CC=CC=C1"}, {"compound_id": 3442182, "pref_name": "2-(2,6-DIFLUOROBENZYL)-8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "LVXUMNKDEBNKLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18F2N4O4/c1-12-13-6-4-9-17(32-22-25-18(30-2)10-19(26-22)31-3)20(13)21(29)28(27-12)11-14-15(23)7-5-8-16(14)24/h4-10H,11H2,1-3H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(Cc4c(F)cccc4F)C(=O)c23)C)n1"}, {"compound_id": 3220924, "pref_name": "1,2,3,4-TETRAFLUORO-5,6-DIIODOBENZENE", "inchikey": "JQBYIZAYQMMVTO-UHFFFAOYSA-N", "inchi": "InChI=1/C6F4I2/c7-1-2(8)4(10)6(12)5(11)3(1)9", "smiles": "FC=1C(F)=C(F)C(I)=C(I)C1F"}, {"compound_id": 3457104, "pref_name": "2-CYANO-5-(DIMETHYLAMINO)-1,3-DITHIAN-2-YL DIETHYLCARBAMODITHIOATE", "inchikey": "VRWBPHZGSDFCQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N3S4/c1-5-15(6-2)11(16)19-12(9-13)17-7-10(8-18-12)14(3)4/h10H,5-8H2,1-4H3", "smiles": "CCN(CC)C(=S)SC1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3261493, "pref_name": "PYRAZINE, 2-ETHOXY-6-METHYL-", "inchikey": "XBLZVFYOCZVABA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O/c1-3-10-7-5-8-4-6(2)9-7/h4-5H,3H2,1-2H3", "smiles": "CCOc1cncc(C)n1"}, {"compound_id": 3250428, "pref_name": "4P-HYDROXYFLAVONE", "inchikey": "SHGLJXBLXNNCTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H", "smiles": "c1ccc2c(c1)c(=O)cc(c1ccc(cc1)O)o2"}, {"compound_id": 3215759, "pref_name": "SUCROSOFATE", "inchikey": "WEPNHBQBLCNOBB-UGDNZRGBSA-N", "inchi": "InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1", "smiles": "O=S(=O)(O)OC[C@H]1O[C@H](O[C@]2(COS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O"}, {"compound_id": 3199976, "pref_name": "PYRAZINETETRACARBOXYLIC ACID", "inchikey": "RTHVZRHBNXZKKB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4N2O8/c11-5(12)1-2(6(13)14)10-4(8(17)18)3(9-1)7(15)16/h(H,11,12)(H,13,14)(H,15,16)(H,17,18)", "smiles": "O=C(O)C=1N=C(C(=O)O)C(=NC1C(=O)O)C(=O)O"}, {"compound_id": 3236892, "pref_name": "3-HYDROXY-N-NITROPYRIDINE-2-CARBOXAMIDE", "inchikey": "LOVYOAUMMLYBON-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N3O4/c10-4-2-1-3-7-5(4)6(11)8-9(12)13/h1-3,10H,(H,8,11)", "smiles": "Oc1cccnc1C(=O)N[N+](=O)[O-]"}, {"compound_id": 3455427, "pref_name": "N-(3,5-DICHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENYLCARBAMOYL)-2,6-DIFLUORO-N-METHYLBENZAMIDE", "inchikey": "IOQHFVKDHPNHLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11Cl3F5N3O3/c1-32(19(33)16-14(25)3-2-4-15(16)26)20(34)31-10-6-11(22)17(12(23)7-10)35-18-13(24)5-9(8-30-18)21(27,28)29/h2-8H,1H3,(H,31,34)", "smiles": "CN(C(=O)Nc1cc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c(Cl)c1)C(=O)c3c(F)cccc3F"}, {"compound_id": 2323860, "pref_name": "ALETHINE", "inchikey": "WELIVEBWRWAGOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)", "smiles": "NCCC(=O)NCCSSCCNC(=O)CCN"}, {"compound_id": 3219767, "pref_name": "(7S,7AR,14S,14AR)-DODECAHYDRO-7,14-METHANO-2H,6H-DIPYRIDO[1,2-A:1\u2032,2\u2032-E][1,5]DIAZOCINE", "inchikey": "SLRCCWJSBJZJBV-BYNSBNAKSA-N", "inchi": "InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14+,15+/m0/s1", "smiles": "C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@@H]3CCCC4"}, {"compound_id": 3205323, "pref_name": "1,2,7-TRIMETHYLNAPHTHALENE", "inchikey": "FXPNJTQSNLVWST-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-9-4-6-12-7-5-10(2)11(3)13(12)8-9/h4-8H,1-3H3", "smiles": "Cc1cc2c(cc1)ccc(C)c2C"}, {"compound_id": 3455466, "pref_name": "N-(4-FLUOROPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "LJJUJZRILDUHQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F4N2O3/c1-8-12(14(16,17)18)19-23-13(8)22-7-11(21)20(2)10-5-3-9(15)4-6-10/h3-6H,7H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2ccc(F)cc2"}, {"compound_id": 3238745, "pref_name": "PHENOL, 2,6-BIS(1,1-DIMETHYLETHYL)-4-NONYL-", "inchikey": "VQQLTEBUMLSLFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClF3N5O3/c12-7-2-1-6(11(13,14)15)3-8(7)17-9(21)4-19-5-16-10(18-19)20(22)23/h1-3,5H,4H2,(H,17,21)", "smiles": "[O-][N+](=O)c1nn(CC(=O)Nc2cc(ccc2Cl)C(F)(F)F)cn1"}, {"compound_id": 3197004, "pref_name": "4-ETHOXYBENZOYL CHLORIDE", "inchikey": "XLWQUESMILVIPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3", "smiles": "CCOc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3460789, "pref_name": "(E)-ETHYL3-(4-CHLOROPHENYL)-2-((4-(4-METHOXYPHENYL)-5-OXO-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)ACRYLATE", "inchikey": "ZEMNBLKDQSDBMP-NTCAYCPXSA-N", "inchi": "InChI=1S/C20H19ClN4O4/c1-3-29-19(26)15(12-14-4-6-16(21)7-5-14)13-24-20(27)25(23-22-24)17-8-10-18(28-2)11-9-17/h4-12H,3,13H2,1-2H3/b15-12+", "smiles": "CCOC(=O)\\C(=C\\c1ccc(Cl)cc1)\\CN2N=NN(C2=O)c3ccc(OC)cc3"}, {"compound_id": 3249520, "pref_name": "SODIUM 7-[(4-AMINOBENZOYL)AMINO]-4-HYDROXY-3-[(2-METHOXYPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "BZGZXWDAYNJIFU-UHFFFAOYSA-M", "inchi": "InChI=1/C24H20N4O6S.Na/c1-34-20-5-3-2-4-19(20)27-28-22-21(35(31,32)33)13-15-12-17(10-11-18(15)23(22)29)26-24(30)14-6-8-16(25)9-7-14;/h2-13,29H,25H2,1H3,(H,26,30)(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3OC)C2O)S(=O)(=O)[O-])C4=CC=C(N)C=C4"}, {"compound_id": 3429715, "pref_name": "HYMEXAZOL", "inchikey": "KGVPNLBXJKTABS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)", "smiles": "Cc1onc(O)c1"}, {"compound_id": 3431416, "pref_name": "6-(3,4-DIFLUOROPHENYL)-4-(2-ISOPROPOXYETHYL)-2-(2-MORPHOLINOETHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "NKLMCIJPUJKABQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29F2N5O3/c1-16(2)34-14-11-31-23-21(6-5-20(29-23)17-3-4-18(25)19(26)15-17)28-22(24(31)32)27-7-8-30-9-12-33-13-10-30/h3-6,15-16H,7-14H2,1-2H3,(H,27,28)", "smiles": "CC(C)OCCN1C(=O)C(=Nc2ccc(nc12)c3ccc(F)c(F)c3)NCCN4CCOCC4"}, {"compound_id": 3196269, "pref_name": "THIOSULFURIC ACID (H2S2O3), S-(2-AMINOETHYL) ESTER", "inchikey": "MXTPRJXPLFGHEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NO3S2/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)", "smiles": "NCCSS(=O)(=O)[O-]"}, {"compound_id": 2320544, "pref_name": "NALFURAFINE", "inchikey": "XGZZHZMWIXFATA-UEZBDDGYSA-N", "inchi": "InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1", "smiles": "CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5"}, {"compound_id": 3441347, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(4-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHYLTHIO)PYRIDAZIN-3(2H)-ONE", "inchikey": "NSXSPVQCNUSZSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClFN4O2S/c1-17(2,3)23-16(24)14(18)12(8-20-23)26-9-13-21-22-15(25-13)10-4-6-11(19)7-5-10/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2oc(nn2)c3ccc(F)cc3"}, {"compound_id": 3233999, "pref_name": "5-CHLORO-1-(4-FLUOROPHENYL)-3-(PIPERIDIN-4-YL)-1H-INDOLE", "inchikey": "YCXCLZSLZGBCTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClFN2/c20-14-1-6-19-17(11-14)18(13-7-9-22-10-8-13)12-23(19)16-4-2-15(21)3-5-16/h1-6,11-13,22H,7-10H2", "smiles": "c1cc2c(cc1Cl)c(cn2c1ccc(cc1)F)C1CCNCC1"}, {"compound_id": 3226764, "pref_name": "1-CHLORO-N,N,1,1-TETRAMETHYLSILYLAMINE", "inchikey": "CFZHOUYDAHXRLY-UHFFFAOYSA-N", "inchi": "InChI=1/C4H12ClNSi/c1-6(2)7(3,4)5/h1-4H3", "smiles": "Cl[Si](N(C)C)(C)C"}, {"compound_id": 3239330, "pref_name": "N-DESMETHYLTERBINAFINE", "inchikey": "IZJZLXQHMWUCIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3", "smiles": "CC(C)(C)C#CC=CCNCc1cccc2ccccc12"}, {"compound_id": 3236130, "pref_name": "HYDROHYDRASTININE", "inchikey": "XNZFFRJWTVYMBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-5H,2-3,6-7H2,1H3", "smiles": "CN1CCc2cc3c(OCO3)cc2C1"}, {"compound_id": 3217486, "pref_name": "4-MERCAPTOBUTYRIC ACID", "inchikey": "DTRIDVOOPAQEEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)", "smiles": "[O-]C(=O)CCCS"}, {"compound_id": 2319313, "pref_name": "KARENITECIN", "inchikey": "SYXGVIWFCCQOEK-VWLOTQADSA-N", "inchi": "InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-16(13-27(21)23(28)18(19)14-31-24(25)29)11-17-15(9-10-32(2,3)4)7-6-8-20(17)26-22/h6-8,11-12,30H,5,9-10,13-14H2,1-4H3/t25-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CC[Si](C)(C)C)cccc3nc2-1"}, {"compound_id": 3197856, "pref_name": "COPPER(2+) BIS(1-CYCLOHEXYL-2-OXOHYDRAZIN-1-OLATE)", "inchikey": "BXTSRHKBFMGKFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O2/c9-7-8(10)6-4-2-1-3-5-6/h6,10H,1-5H2", "smiles": "[Cu++].[O-]N(N=O)C1CCCCC1.[O-]N(N=O)C1CCCCC1"}, {"compound_id": 3250925, "pref_name": "AZINTAMIDE", "inchikey": "SSLKKMZJCJBOML-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClN3OS/c1-3-14(4-2)10(15)7-16-9-6-5-8(11)12-13-9/h5-6H,3-4,7H2,1-2H3", "smiles": "CCN(CC)C(=O)CSc1ccc(Cl)nn1"}, {"compound_id": 3231403, "pref_name": "BENZYL[3-[[9,10-DIHYDRO-4-[ISOPROPYLAMINO]-9,10-DIOXO-1-ANTHRYL]AMINO]PROPYL]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "BIZUKZMQPYVJJF-UHFFFAOYSA-N", "inchi": "InChI=1/C29H33N3O2.ClH/c1-20(2)31-25-16-15-24(26-27(25)29(34)23-14-9-8-13-22(23)28(26)33)30-17-10-18-32(3,4)19-21-11-6-5-7-12-21;/h5-9,11-16,20H,10,17-19H2,1-4H3,(H-,30,31,33,34);1H", "smiles": "[Cl-].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NCCC[N+](C)(C)CC=4C=CC=CC4)C13)NC(C)C"}, {"compound_id": 3235832, "pref_name": "DIPHENYL ISODECYL PHOSPHITE", "inchikey": "ADRNSOYXKABLGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31O3P/c1-20(2)14-8-4-3-5-13-19-23-26(24-21-15-9-6-10-16-21)25-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3", "smiles": "CC(C)CCCCCCCOP(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3223287, "pref_name": "2-METHOXYETHYL ACETOACETATE", "inchikey": "PLHCSZRZWOWUBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-6(8)5-7(9)11-4-3-10-2/h3-5H2,1-2H3", "smiles": "COCCOC(=O)CC(C)=O"}, {"compound_id": 3192814, "pref_name": "4-TERT-BUTYLPHENOL-FORMALDEHYDE COPOLYMER", "inchikey": "LZDOYVMSNJBLIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O.CH2O/c1-10(2,3)8-4-6-9(11)7-5-8;1-2/h4-7,11H,1-3H3;1H2", "smiles": "C=O.CC(C)(C)C1=CC=C(O)C=C1"}, {"compound_id": 3239064, "pref_name": "HYDROXY-DOCETAXEL", "inchikey": "HABZZLXXUPZIJD-VCVYQWHSSA-N", "inchi": 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"InChI=1/C14H20N2/c1-3-16(4-2)11-10-14(12-15)13-8-6-5-7-9-13/h5-9,14H,3-4,10-11H2,1-2H3", "smiles": "N#CC(C=1C=CC=CC1)CCN(CC)CC"}, {"compound_id": 3224472, "pref_name": "N-(N-L-ALANYL-L-ALANYL)-O-METHYL-L-ALANINE MONOACETATE", "inchikey": "OIXCZCRTUYQFFJ-MKXDVQRUSA-N", "inchi": "InChI=1/C10H19N3O4.C2H4O2/c1-5(11)8(14)12-6(2)9(15)13-7(3)10(16)17-4;1-2(3)4/h5-7H,11H2,1-4H3,(H,12,14)(H,13,15);1H3,(H,3,4)", "smiles": "O=C(O)C.O=C(OC)C(NC(=O)C(NC(=O)C(N)C)C)C"}, {"compound_id": 3199997, "pref_name": "BENZOIC ACID, 4-[[4-[BIS(2-HYDROXYETHYL)AMINO]-2-METHYLPHENYL]AZO]-3-BROMO-5-NITRO-, ETHYL ESTER", "inchikey": "YAVXXWFSPXTPCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23BrN4O6/c1-3-31-20(28)14-11-16(21)19(18(12-14)25(29)30)23-22-17-5-4-15(10-13(17)2)24(6-8-26)7-9-27/h4-5,10-12,26-27H,3,6-9H2,1-2H3/b23-22+", "smiles": "CCOC(=O)c1cc(Br)c(N=Nc2ccc(cc2C)N(CCO)CCO)c(c1)[N+](=O)[O-]"}, {"compound_id": 3451956, "pref_name": "N3,N5-DI(NAPHTHALEN-1-YL)-4,5-DIHYDRO-1,2,4-THIADIAZOLE-3,5-DIAMINE", "inchikey": "FBEMKOHMCWBVQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N4S/c1-3-11-17-15(7-1)9-5-13-19(17)23-21-25-22(27-26-21)24-20-14-6-10-16-8-2-4-12-18(16)20/h1-14,22,24H,(H2,23,25,26)", "smiles": "N(C1NC(=NS1)Nc2cccc3ccccc23)c4cccc5ccccc45"}, {"compound_id": 3438676, "pref_name": "3,4,4A,5-TETRAHYDRO-3-METHYL-8-BROMOPYRIMIDO[1,6-A]BENZIMIDAZOL-1(2H)-THIONE", "inchikey": "SJXRXYFVFQHGQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12BrN3S/c1-6-4-10-14-8-3-2-7(12)5-9(8)15(10)11(16)13-6/h2-3,5-6,10,14H,4H2,1H3,(H,13,16)", "smiles": "CC1CC2Nc3ccc(Br)cc3N2C(=S)N1"}, {"compound_id": 3431513, "pref_name": "5-HYDROXY-2-PHENYL-7-(2-(PIPERAZIN-1-YL)ETHOXY)-4H-CHROMEN-4-ONE ", "inchikey": "CVHNMBUBVLEZOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O4/c24-17-12-16(26-11-10-23-8-6-22-7-9-23)13-20-21(17)18(25)14-19(27-20)15-4-2-1-3-5-15/h1-5,12-14,22,24H,6-11H2", "smiles": "Oc1cc(OCCN2CCNCC2)cc3OC(=CC(=O)c13)c4ccccc4"}, {"compound_id": 3261548, "pref_name": "4,4,8-TRIMETHYLTRICYCLO[6.3.1.01,5]DODECAN-2-OL", "inchikey": "NMXIRPDQDDCGRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-13(2)9-12(16)15-7-4-6-14(3,10-15)8-5-11(13)15/h11-12,16H,4-10H2,1-3H3", "smiles": "CC1(C)CC(O)C23CCCC(C)(CCC12)C3"}, {"compound_id": 3196770, "pref_name": "LOVASTATIN", "inchikey": "PCZOHLXUXFIOCF-BXMDZJJMSA-N", "inchi": "InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1", "smiles": "O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)[C@@H](C)CC"}, {"compound_id": 3198164, "pref_name": "CYCLANILIPROLE", "inchikey": "RAMUASXTSSXCMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32)", "smiles": "CC(C1CC1)NC(=O)C2=CC(=CC(=C2NC(=O)C3=CC(=NN3C4=C(C=CC=N4)Cl)Br)Br)Cl"}, {"compound_id": 2123161, "pref_name": "BENTIROMIDE", "inchikey": "SPPTWHFVYKCNNK-FQEVSTJZSA-N", "inchi": "InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1", "smiles": "O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1"}, {"compound_id": 3250413, "pref_name": "DODECANEDIAL", "inchikey": "SZCGBFUWBCDIEA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h11-12H,1-10H2", "smiles": "O=CCCCCCCCCCCC=O"}, {"compound_id": 3250851, "pref_name": "DIPHENYLAMINE N-GLUCURONIDE", "inchikey": "IJMCZAXZUZCSEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO6/c20-13-14(21)16(18(23)24)25-17(15(13)22)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-17,20-22H,(H,23,24)", "smiles": "c1ccc(cc1)N(c1ccccc1)C1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3215999, "pref_name": "ETHYL HYDROGEN SEBACATE", "inchikey": "DLZCDMPHHUODDO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O4/c1-2-16-12(15)10-8-6-4-3-5-7-9-11(13)14/h2-10H2,1H3,(H,13,14)", "smiles": "O=C(O)CCCCCCCCC(=O)OCC"}, {"compound_id": 3236383, "pref_name": "1-[[4-[(4-AMINOPHENYL)METHYL]PHENYL]AMINO]-3-PHENOXYPROPAN-2-OL", "inchikey": "MLUQNLFGONTXMM-UHFFFAOYSA-N", "inchi": "InChI=1/C22H24N2O2/c23-19-10-6-17(7-11-19)14-18-8-12-20(13-9-18)24-15-21(25)16-26-22-4-2-1-3-5-22/h1-13,21,24-25H,14-16,23H2", "smiles": "OC(COC=1C=CC=CC1)CNC2=CC=C(C=C2)CC3=CC=C(N)C=C3"}, {"compound_id": 3197672, "pref_name": "4,7-DIPHENYL-1,10-PHENANTHROLINIUM DI(SODIOSULPHONATE)", "inchikey": "PFNPMHXHQCVXED-UHFFFAOYSA-L", "inchi": "InChI=1/C24H16N2O6S2.2Na.H2O/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32;;;/h1-14H,(H,27,28,29)(H,30,31,32);;;1H2/q;2*+1;/p-2", "smiles": "O.[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)c2ccnc3c2ccc4c(ccnc34)c5ccc(cc5)S(=O)(=O)[O-]"}, {"compound_id": 3194686, "pref_name": "BENZOTHIAZOLE, 2-[(CHLOROMETHYL)THIO]-", "inchikey": "HBFOPLIDEZBACO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNS2/c9-5-11-8-10-6-3-1-2-4-7(6)12-8/h1-4H,5H2", "smiles": "ClCSc1nc2c(s1)cccc2"}, {"compound_id": 3252151, "pref_name": "BENZENECARBODITHIOIC ACID", "inchikey": "ZGRWZUDBZZBJQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6S2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)", "smiles": "SC(=S)c1ccccc1"}, {"compound_id": 3203597, "pref_name": "3-ALLYL-5-[(1,4-DIHYDRO-1,4-DIMETHYL-5H-TETRAZOL-5-YLIDENE)ETHYLIDENE]-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "PVGZNWILBGFDNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13N5OS2/c1-4-7-16-10(17)8(19-11(16)18)5-6-9-14(2)12-13-15(9)3/h4-6H,1,7H2,2-3H3", "smiles": "O=C1C(SC(=S)N1CC=C)=CC=C2N(N=NN2C)C"}, {"compound_id": 3431048, "pref_name": "1-(2,6-DIFLUOROPHENYLSULFONYL)-6-METHYL-1H-BENZO[D]IMIDAZOL-2(3H)-ONE ", "inchikey": "CSPXOYROBWBURM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F2N2O3S/c1-8-5-6-11-12(7-8)18(14(19)17-11)22(20,21)13-9(15)3-2-4-10(13)16/h2-7H,1H3,(H,17,19)", "smiles": "Cc1ccc2NC(=O)N(c2c1)S(=O)(=O)c3c(F)cccc3F"}, {"compound_id": 3255027, "pref_name": "3A,21-DIHYDROXY-5\u00df-PREGNAN-20-ONE", "inchikey": "CYKYBWRSLLXBOW-DATPGIFZSA-N", "inchi": "InChI=1/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3", "smiles": "C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)CC[C@H]23"}, {"compound_id": 3257917, "pref_name": "10:2 FLUOROTELOMER ACRYLATE", "inchikey": "FIAHOPQKBBASOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7F21O2/c1-2-5(37)38-4-3-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h2H,1,3-4H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C"}, {"compound_id": 3242814, "pref_name": "3-FURANMETHANOL", "inchikey": "STJIISDMSMJQQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2", "smiles": "OCc1cocc1"}, {"compound_id": 3203130, "pref_name": "TRICHLORO[4-(CHLOROMETHYL)PHENYL]SILANE", "inchikey": "YBYBQFPZMKPGPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6Cl4Si/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2", "smiles": "ClCC1=CC=C(C=C1)[Si](Cl)(Cl)Cl"}, {"compound_id": 3232903, "pref_name": "2-NAPHTHYL ACETATE", "inchikey": "RJNPPEUAJCEUPV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3", "smiles": "O=C(OC=1C=CC=2C=CC=CC2C1)C"}, {"compound_id": 3195666, "pref_name": "LEVONOL FAST CYANINE 5RN", "inchikey": "DJRZPZBRKRAGBD-XGMUGIETSA-N", "inchi": "InChI=1S/C32H23N5O6S2/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43/h1-20,33H,(H,38,39,40)(H,41,42,43)/b35-34+,37-36+", "smiles": "[O-]S(=O)(=O)c1cccc(c1)N=Nc1c2ccccc2c(cc1)N=Nc1c2cccc(c2c(Nc2ccccc2)cc1)S(=O)(=O)[O-]"}, {"compound_id": 3228041, "pref_name": "[[4-(A,A-DIMETHYLBENZYL)PHENOXY]METHYL]OXIRANE", "inchikey": "MHTUIBIYJWEQKA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20O2/c1-18(2,14-6-4-3-5-7-14)15-8-10-16(11-9-15)19-12-17-13-20-17/h3-11,17H,12-13H2,1-2H3", "smiles": "O(C1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C)CC3OC3"}, {"compound_id": 3231675, "pref_name": "5-[(2-METHOXYPHENYL)AZO]TOLUENE-2,4-DIAMINE HYDROCHLORIDE", "inchikey": "DYUITDRPXBTQHL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16N4O.ClH/c1-9-7-13(11(16)8-10(9)15)18-17-12-5-3-4-6-14(12)19-2;/h3-8H,15-16H2,1-2H3;1H", "smiles": "Cl.N(=NC=1C=C(C(N)=CC1N)C)C=2C=CC=CC2OC"}, {"compound_id": 3440480, "pref_name": "4-NITRO-(4'-NITRO)CINNAMANILIDE", "inchikey": "OODJOOOYIXNRHO-XCVCLJGOSA-N", "inchi": "InChI=1S/C15H11N3O5/c19-15(16-12-4-8-14(9-5-12)18(22)23)10-3-11-1-6-13(7-2-11)17(20)21/h1-10H,(H,16,19)/b10-3+", "smiles": "[O-][N+](=O)c1ccc(NC(=O)\\C=C\\c2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3439820, "pref_name": "1-(1-(1H-BENZIMIDAZOL-2-YL)ETHYLIDENEAMINO)-6-(3-HYDROXYBENZYLIDENEAMINO)-4-(2-HYDROXYPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3,5-DICARBONITRILE", "inchikey": "LZNVQCOBPCKHHN-PXFBKDBBSA-N", "inchi": "InChI=1S/C29H19N7O3/c1-17(27-33-23-10-3-4-11-24(23)34-27)35-36-28(32-16-18-7-6-8-19(37)13-18)21(14-30)26(22(15-31)29(36)39)20-9-2-5-12-25(20)38/h2-13,16,37-38H,1H3,(H,33,34)/b32-16+,35-17+", "smiles": "C\\C(=N/N1C(=O)C(=C(C(=C1\\N=C\\c2cccc(O)c2)C#N)c3ccccc3O)C#N)\\c4nc5ccccc5[nH]4"}, {"compound_id": 3231561, "pref_name": "2,4-DICHLOROBENZOYL CHLORIDE", "inchikey": "CEOCVKWBUWKBKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl3O/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H", "smiles": "ClC(=O)c1ccc(Cl)cc1Cl"}, {"compound_id": 3194996, "pref_name": "TAMOLARIZINE", "inchikey": "PIKMDZDCXCAPEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32N2O3/c1-31-25-14-13-23(19-26(25)32-2)24(30)20-28-15-17-29(18-16-28)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,24,27,30H,15-18,20H2,1-2H3", "smiles": "COc1ccc(cc1OC)C(O)CN2CCN(CC2)C(c3ccccc3)c4ccccc4"}, {"compound_id": 2318618, "pref_name": "OXYPERTINE", "inchikey": "XCWPUUGSGHNIDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3", "smiles": "COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC"}, {"compound_id": 3440092, "pref_name": "5-BENZOYL-4-(FURAN-2-YL)-6-METHYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "SDMGWPXSYAGIKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O3/c1-10-13(15(19)11-6-3-2-4-7-11)14(18-16(20)17-10)12-8-5-9-21-12/h2-9,14H,1H3,(H2,17,18,20)", "smiles": "CC1=C(C(NC(=O)N1)c2occc2)C(=O)c3ccccc3"}, {"compound_id": 2123390, "pref_name": "CETIRIZINE HYDROCHLORIDE", "inchikey": "PGLIUCLTXOYQMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H", "smiles": "Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1"}, {"compound_id": 3448485, "pref_name": "(Z)-(4-CHLOROPHENYL)(2-((3-(TRIFLUOROMETHYL)PHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "XXGGFHMGXCZQNL-MEFGMAGPSA-N", "inchi": "InChI=1S/C22H17ClF3NO2/c1-28-27-21(15-9-11-18(23)12-10-15)20-8-3-2-5-16(20)14-29-19-7-4-6-17(13-19)22(24,25)26/h2-13H,14H2,1H3/b27-21-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2COc3cccc(c3)C(F)(F)F"}, {"compound_id": 3226598, "pref_name": "CIPROFLOXACIN HYDROCHLORIDE HYDRATE (1:1:1)", "inchikey": "ARPUHYJMCVWYCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2", "smiles": "O.Cl.OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O"}, {"compound_id": 3255088, "pref_name": "ASCARIDOLE", "inchikey": "MGYMHQJELJYRQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3", "smiles": "CC(C)C12CCC(C=C1)(OO2)C"}, {"compound_id": 3261378, "pref_name": "7-((4-((4-((5-((4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHO-1-ANTHRYL)AMINO)-2-SULPHOPHENYL)AMINO)-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO)PHENYL)AZO)NAPHTHALENE-1,3,5-TRISULPHONIC ACID", "inchikey": "PXJCQWAOSXBGAV-DSIMXMMZSA-N", "inchi": "InChI=1S/C39H26ClN9O17S5/c40-37-45-38(43-17-5-7-18(8-6-17)48-49-20-11-24-25(29(13-20)69(58,59)60)14-21(67(52,53)54)15-30(24)70(61,62)63)47-39(46-37)44-26-12-19(9-10-28(26)68(55,56)57)42-27-16-31(71(64,65)66)34(41)33-32(27)35(50)22-3-1-2-4-23(22)36(33)51/h1-16,42H,41H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,43,44,45,46,47)/b49-48+", "smiles": "Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cc(Nc3nc(Nc4ccc(cc4)N=Nc4cc(c5cc(cc(c5c4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)nc(Cl)n3)c(cc2)S(=O)(=O)O)cc1S(=O)(=O)O"}, {"compound_id": 3252892, "pref_name": "GLYCINE, N-[(PHENYLMETHOXY)CARBONYL]-", "inchikey": "CJUMAFVKTCBCJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)", "smiles": "OC(=O)CNC(=O)OCc1ccccc1"}, {"compound_id": 3235198, "pref_name": "CATECHOL DIACETATE", "inchikey": "FBSAITBEAPNWJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-7(11)13-9-5-3-4-6-10(9)14-8(2)12/h3-6H,1-2H3", "smiles": "CC(=O)Oc1c(OC(=O)C)cccc1"}, {"compound_id": 3229537, "pref_name": "C16-ALKYL SULFATE B", "inchikey": "XVCBXKRXOMMOAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)20-21(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19)", "smiles": "CCCCCCCCCCCCCCC(C)OS(=O)(=O)O"}, {"compound_id": 3204675, "pref_name": "SULFATROZOLE", "inchikey": "JCMSBXFQPKUFEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O3S2/c1-2-17-10-9(12-18-13-10)14-19(15,16)8-5-3-7(11)4-6-8/h3-6H,2,11H2,1H3,(H,12,14)", "smiles": "CCOc1nsnc1N[S](=O)(=O)c2ccc(N)cc2"}, {"compound_id": 3234110, "pref_name": "2-FURALDEHYDE-DIETHYLACETAL", "inchikey": "SEILDMUKBMYIEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3", "smiles": "O1C=CC=C1C(OCC)OCC"}, {"compound_id": 3453183, "pref_name": "3BETA-HYDROXY-OLEN-12-EN-28-PROPARGYLATE", "inchikey": "PCDJMHIWEYNCPO-LVNUYWAMSA-N", "inchi": "InChI=1S/C33H50O3/c1-9-20-36-27(35)33-18-16-28(2,3)21-23(33)22-10-11-25-30(6)14-13-26(34)29(4,5)24(30)12-15-32(25,8)31(22,7)17-19-33/h1,10,23-26,34H,11-21H2,2-8H3/t23-,24-,25+,26-,30-,31+,32+,33-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCC#C"}, {"compound_id": 3257211, "pref_name": "METKEPHAMID", "inchikey": "SVEWNGAVTOVJOT-JMBSJVKXSA-N", "inchi": "InChI=1S/C29H40N6O6S/c1-18(33-27(39)22(30)15-20-9-11-21(36)12-10-20)26(38)32-17-25(37)34-24(16-19-7-5-4-6-8-19)29(41)35-28(40)23(31-2)13-14-42-3/h4-12,18,22-24,31,36H,13-17,30H2,1-3H3,(H,32,38)(H,33,39)(H,34,37)(H,35,40,41)/t18-,22+,23+,24+/m1/s1", "smiles": "CN[C@@H](CCSC)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2"}, {"compound_id": 3225728, "pref_name": "8-CHLORO-3,4-DIHYDRO-5-METHOXY-4-OXO-2H-1-BENZOTHIOPYRAN-2-ACETIC ACID", "inchikey": "YDUNODYKUBLLTG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11ClO4S/c1-17-9-3-2-7(13)12-11(9)8(14)4-6(18-12)5-10(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)", "smiles": "O=C(O)CC1SC=2C(Cl)=CC=C(OC)C2C(=O)C1"}, {"compound_id": 3193590, "pref_name": "NAFLOCORT", "inchikey": "IAHHOCLLSLZUNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33FO4/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3", "smiles": "O.CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC34C)C1CC5Cc6ccccc6CC25C(=O)CO"}, {"compound_id": 2319565, "pref_name": "E133", "inchikey": "KAUVZDZPYWCIIV-UHFFFAOYSA-L", "inchi": "InChI=1S/C47H49N3O7S2.ClH.2Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;;;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);1H;;/q;;2*+1/p-2", "smiles": "CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Cl-].[Na+].[Na+]"}, {"compound_id": 3196334, "pref_name": "1,4-BENZENEDIAMINE, 2-CHLORO-5-NITRO-", "inchikey": "VUNAQOGRLGNALG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClN3O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,8-9H2", "smiles": "Nc1cc(c(N)cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3252454, "pref_name": "ISOPROPALIN", "inchikey": "NEKOXWSIMFDGMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3", "smiles": "CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O"}, {"compound_id": 3213128, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-[4-[(2-OXO-1-PYRROLIDINYL)METHYL]PHENOXY]-", "inchikey": "NCHYZOPWMDHYNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N2O5/c26-23-19(32-15-9-7-14(8-10-15)13-27-11-3-6-20(27)29)12-18(28)21-22(23)25(31)17-5-2-1-4-16(17)24(21)30/h1-2,4-5,7-10,12,28H,3,6,11,13,26H2", "smiles": "Nc1c(Oc2ccc(CN3CCCC3=O)cc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3218254, "pref_name": "3,6,9,12-TETRAOXADOCOSAN-1-OL", "inchikey": "ASMWIUUCZFNLHL-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCOCCO"}, {"compound_id": 3446592, "pref_name": "5-CHLORO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-4-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "NHOWDCBMLDWZRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4Cl2F6N4O4/c14-6-3-22-8(2-4(6)12(16,17)18)23-10-7(24(26)27)1-5(13(19,20)21)9(15)11(10)25(28)29/h1-3H,(H,22,23)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2cc(c(Cl)cn2)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3212690, "pref_name": "N-DEALKYLATED PERPHENAZINE", "inchikey": "ZWIQAXTYRCAVFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN3S/c20-15-6-7-19-17(14-15)23(16-4-1-2-5-18(16)24-19)11-3-10-22-12-8-21-9-13-22/h1-2,4-7,14,21H,3,8-13H2", "smiles": "c1ccc2c(c1)N(CCCN1CCNCC1)c1cc(ccc1S2)Cl"}, {"compound_id": 3438463, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 3-METHYLBENZOATE", "inchikey": "HIQZFXYXMYQCMA-HYVNUMGLSA-N", "inchi": "InChI=1S/C18H26O2/c1-12(2)16-9-8-14(4)11-17(16)20-18(19)15-7-5-6-13(3)10-15/h5-7,10,12,14,16-17H,8-9,11H2,1-4H3/t14-,16+,17-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2cccc(C)c2"}, {"compound_id": 3445149, "pref_name": "INDOMETHACIN-NARINGENIN", "inchikey": "YBSZDKFEHCVZHK-PMERELPUSA-N", "inchi": "InChI=1S/C34H26ClNO8/c1-18-25(26-13-23(42-2)11-12-27(26)36(18)34(41)20-3-7-21(35)8-4-20)16-32(40)43-24-14-28(38)33-29(39)17-30(44-31(33)15-24)19-5-9-22(37)10-6-19/h3-15,30,37-38H,16-17H2,1-2H3/t30-/m0/s1", "smiles": "COc1ccc2c(c1)c(CC(=O)Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)c(C)n2C(=O)c6ccc(Cl)cc6"}, {"compound_id": 3442614, "pref_name": "4-{[(1R,4S,5R,8R,9S,12R,13R)-9-BROMO-1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.0^{4,13}.0^{8,13}]HEXADECAN-10-YL]AMINO}-2-(PIPERAZIN-1-YLMETHYL)PHENOL", "inchikey": "FLBGYGDLBLXSET-VQOCZVFLSA-N", "inchi": "InChI=1S/C26H38BrN3O5/c1-16-4-7-21-25(3,27)22(32-23-26(21)19(16)8-9-24(2,33-23)34-35-26)29-18-5-6-20(31)17(14-18)15-30-12-10-28-11-13-30/h5-6,14,16,19,21-23,28-29,31H,4,7-13,15H2,1-3H3/t16-,19+,21+,22?,23-,24-,25+,26-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@](C)(Br)C(Nc3ccc(O)c(CN4CCNCC4)c3)O[C@@H]5O[C@@]6(C)CC[C@@H]1[C@@]25OO6"}, {"compound_id": 3460711, "pref_name": "6,8-DIBROMO-2-METHYL-3-(4-(5-(3-NITROPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "FRBDYKYVQDYCFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H21Br2N5O4/c1-18-34-29-25(15-22(32)16-26(29)33)31(40)36(18)23-12-10-20(11-13-23)30(39)37-28(21-8-5-9-24(14-21)38(41)42)17-27(35-37)19-6-3-2-4-7-19/h2-16,28H,17H2,1H3", "smiles": "CC1=Nc2c(Br)cc(Br)cc2C(=O)N1c3ccc(cc3)C(=O)N4N=C(CC4c5cccc(c5)[N+](=O)[O-])c6ccccc6"}, {"compound_id": 3225220, "pref_name": "3,4-DIHYDRO-2H-PYRAN", "inchikey": "BUDQDWGNQVEFAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2", "smiles": "C1COC=CC1"}, {"compound_id": 3456304, "pref_name": "PROPYL 2-(2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANAMIDO)ACETATE", "inchikey": "HTCQKKJUHJUDPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20Cl2N2O5/c1-3-8-26-17(24)11-22-18(25)12(2)27-14-4-6-15(7-5-14)28-19-16(21)9-13(20)10-23-19/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,22,25)", "smiles": "CCCOC(=O)CNC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 2322329, "pref_name": "AFELETECAN HYDROCHLORIDE", "inchikey": "XQWYWSHYKUJQDC-NZGUGFNHSA-N", "inchi": "InChI=1S/C45H49N7O11S.ClH/c1-6-45(30-17-33-35-25(15-24-9-7-8-10-31(24)49-35)19-52(33)40(56)29(30)20-60-43(45)58)63-41(57)34(22(2)3)51-39(55)32(16-27-18-46-21-47-27)50-44(64)48-26-11-13-28(14-12-26)62-42-37(54)38(59-5)36(53)23(4)61-42;/h7-15,17-18,21-23,32,34,36-38,42,53-54H,6,16,19-20H2,1-5H3,(H,46,47)(H,51,55)(H2,48,50,64);1H/t23-,32-,34-,36+,37-,38+,42+,45-;/m0./s1", "smiles": "CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=S)Nc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl"}, {"compound_id": 3440893, "pref_name": "N-(2-FLUOROPHENYL)-5-METHOXY-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "AWLHBCJOZZFZQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10FN5O3S/c1-21-10-6-7-18-11(14-10)15-12(16-18)22(19,20)17-9-5-3-2-4-8(9)13/h2-7,17H,1H3", "smiles": "COc1ccn2nc(nc2n1)S(=O)(=O)Nc3ccccc3F"}, {"compound_id": 3219177, "pref_name": "1-(2-HYDROXY-5-METHYLPHENYL)ETHANONE", "inchikey": "YNPDFBFVMJNGKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3", "smiles": "CC(=O)c1c(O)ccc(C)c1"}, {"compound_id": 3211761, "pref_name": "N-(2-METHYL-5-NITROPHENYL)ACETAMIDE", "inchikey": "YMHUULKGTGEHHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3/c1-6-3-4-8(11(13)14)5-9(6)10-7(2)12/h3-5H,1-2H3,(H,10,12)", "smiles": "CC(=O)Nc1c(C)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3456269, "pref_name": "O-4-ALLYL-2-METHOXYPHENYL O,O-DIETHYL PHOSPHOROTHIOATE", "inchikey": "JZLZXLXNICRGEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21O4PS/c1-5-8-12-9-10-13(14(11-12)15-4)18-19(20,16-6-2)17-7-3/h5,9-11H,1,6-8H2,2-4H3", "smiles": "CCOP(=S)(OCC)Oc1ccc(CC=C)cc1OC"}, {"compound_id": 3434000, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(2-NITRO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "WUZJDISGDVXGKC-KEBDBYFISA-N", "inchi": "InChI=1S/C19H17N5O4/c1-3-23-11-15(17(25)14-9-8-12(2)21-18(14)23)19(26)22-20-10-13-6-4-5-7-16(13)24(27)28/h4-11H,3H2,1-2H3,(H,22,26)/b20-10+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccccc2[N+](=O)[O-])C(=O)c3ccc(C)nc13"}, {"compound_id": 3197737, "pref_name": "DIMETHACHLOR OXA", "inchikey": "MHGMSAFPNAKIRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)", "smiles": "Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O"}, {"compound_id": 2128723, "pref_name": "ZANUBRUTINIB", "inchikey": "RNOAOAWBMHREKO-QFIPXVFZSA-N", "inchi": "InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1", "smiles": "C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1"}, {"compound_id": 3262364, "pref_name": "MELLISIC ACID", "inchikey": "ONLMUMPTRGEPCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-30H2,1H3,(H,32,33)", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O"}, {"compound_id": 3438297, "pref_name": "7-CHLORO-3-(4-METHOXYBENZYLIDENEAMINO)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "DHGDAGDZNJLFHV-ZVHZXABRSA-N", "inchi": "InChI=1S/C22H16ClN3O2/c1-28-18-10-7-15(8-11-18)14-24-26-21(16-5-3-2-4-6-16)25-20-13-17(23)9-12-19(20)22(26)27/h2-14H,1H3/b24-14+", "smiles": "COc1ccc(\\C=N\\N2C(=O)c3ccc(Cl)cc3N=C2c4ccccc4)cc1"}, {"compound_id": 3435458, "pref_name": "3-CHLORO-N-(4-CHLORO-2-(2-(2-CHLOROBENZYL)-HYDRAZINECARBONYL)-6-METHYLPHENYL)-2,2-DIMETHYLPROPANAMIDE", "inchikey": "GMIIFUZEEUBREJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22Cl3N3O2/c1-12-8-14(22)9-15(17(12)25-19(28)20(2,3)11-21)18(27)26-24-10-13-6-4-5-7-16(13)23/h4-9,24H,10-11H2,1-3H3,(H,25,28)(H,26,27)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccccc2Cl)c1NC(=O)C(C)(C)CCl"}, {"compound_id": 3231521, "pref_name": "1-ETHYLCYCLOHEXENE", "inchikey": "IFVMAGPISVKRAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14/c1-2-8-6-4-3-5-7-8/h6H,2-5,7H2,1H3", "smiles": "CCC1=CCCCC1"}, {"compound_id": 3444022, "pref_name": "3-ETHYL 5-PROPYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "HSUSRPPQUJSMEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN3O4/c1-6-9-27-19(25)14-11(5)21-10(4)13(18(24)26-8-3)15(14)16-17(20)23-12(7-2)22-16/h15,21H,6-9H2,1-5H3,(H,22,23)", "smiles": "CCCOC(=O)C1=C(C)NC(=C(C1c2[nH]c(CC)nc2Cl)C(=O)OCC)C"}, {"compound_id": 3228317, "pref_name": "FUMOXICILLIN", "inchikey": "BWENFVHXWNVVGN-OAFZBRQQSA-N", "inchi": "InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)/t14-,15-,16+,19-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)/N=C/c4ccco4)C(=O)O)C"}, {"compound_id": 3447157, "pref_name": "RS-TRANS-4-CHLORO-N-(4-CHLOROBENZYL)-N-ETHYLPENT-2-ENAMIDE ", "inchikey": "UTULFVWZKHMIER-RUDMXATFSA-N", "inchi": "InChI=1S/C14H17Cl2NO/c1-3-17(14(18)9-4-11(2)15)10-12-5-7-13(16)8-6-12/h4-9,11H,3,10H2,1-2H3/b9-4+", "smiles": "CCN(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3426771, "pref_name": "3-(2-HYDROXYETHYLTHIO)-6,6-DIMETHYL-1-(THIAZOL-2-YL)-6,7-DIHYDROBENZO[C]THIOPHEN-4(5H)-ONE ", "inchikey": "QILRYFCEXLFIDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO2S3/c1-15(2)7-9-11(10(18)8-15)14(20-6-4-17)21-12(9)13-16-3-5-19-13/h3,5,17H,4,6-8H2,1-2H3", "smiles": "CC1(C)CC(=O)c2c(C1)c(sc2SCCO)c3nccs3"}, {"compound_id": 3260224, "pref_name": "TRIFLUOROACETIC ACID--2-(CYCLOPROPYLMETHYL)-2,5-DIAZABICYCLO[2.2.1]HEPTANE (2/1)", "inchikey": "AOTWWZQQUUYJGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2.2C2HF3O2/c1-2-7(1)5-11-6-8-3-9(11)4-10-8;2*3-2(4,5)1(6)7/h7-10H,1-6H2;2*(H,6,7)", "smiles": "OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H]C12CN(CC3CC3)C([H])(CN1)C2"}, {"compound_id": 3195239, "pref_name": "CYCLOHEXANE, OCTYL-", "inchikey": "FBXWCEKQCVOOLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h14H,2-13H2,1H3", "smiles": "CCCCCCCCC1CCCCC1"}, {"compound_id": 3197926, "pref_name": "BUTANAMIDE, N-(4-METHYLPHENYL)-3-OXO-", "inchikey": "MJGLMEMIYDUEHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-8-3-5-10(6-4-8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)", "smiles": "CC(=O)CC(=O)Nc1ccc(C)cc1"}, {"compound_id": 3235433, "pref_name": "CUMYLURON", "inchikey": "VYNOULHXXDFBLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21)", "smiles": "CC(C)(NC(O)=NCc1ccccc1Cl)c1ccccc1"}, {"compound_id": 3454566, "pref_name": "1,1-DIMETHYLPIPERIDINIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "AHMGLBHSYGADOV-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H6Cl2O3.C7H16N/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-8(2)6-4-3-5-7-8/h1-3H,4H2,(H,11,12);3-7H2,1-2H3/q;+1/p-1", "smiles": "C[N+]1(C)CCCCC1.[O-]C(=O)COc2ccc(Cl)cc2Cl"}, {"compound_id": 3198800, "pref_name": "N-PROPYLSALICYLAMIDE", "inchikey": "IJIQGUFVADZGKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-7-11-10(13)8-5-3-4-6-9(8)12/h3-6,12H,2,7H2,1H3,(H,11,13)", "smiles": "CCCNC(=O)c1c(O)cccc1"}, {"compound_id": 3242941, "pref_name": "1-PHENYLPYRROLIDIN-2-ONE", "inchikey": "JMVIVASFFKKFQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2", "smiles": "O=C1CCCN1c1ccccc1"}, {"compound_id": 2319715, "pref_name": "NIFUROXAZIDE", "inchikey": "YCWSUKQGVSGXJO-NTUHNPAUSA-N", "inchi": "InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+", "smiles": "O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1"}, {"compound_id": 3219808, "pref_name": "D-GLUCO-2-HEPTULOSE", "inchikey": "HAIWUXASLYEWLM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2", "smiles": "OCC1OC(O)(CO)C(O)C(O)C1O"}, {"compound_id": 3226936, "pref_name": "4-HYDROXY-2',4',6'-TRICHLOROBIPHENYL", "inchikey": "LTQJFLVGNGVJCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3O/c13-8-5-10(14)12(11(15)6-8)7-1-3-9(16)4-2-7/h1-6,16H", "smiles": "Oc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3437083, "pref_name": "4-BENZYL-7-FLUORO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "AYXDOSMENRYPSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12FNO2/c16-12-6-7-13-14(8-12)19-10-15(18)17(13)9-11-4-2-1-3-5-11/h1-8H,9-10H2", "smiles": "Fc1ccc2N(Cc3ccccc3)C(=O)COc2c1"}, {"compound_id": 3243403, "pref_name": "ETHYL 1-(2,6-DIFLUOROBENZYL)-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE", "inchikey": "AKTZESRUXGGXDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11F2N3O2/c1-2-19-12(18)11-7-17(16-15-11)6-8-9(13)4-3-5-10(8)14/h3-5,7H,2,6H2,1H3", "smiles": "CCOC(=O)c1cn(Cc2c(F)cccc2F)nn1"}, {"compound_id": 3447914, "pref_name": "7-CHLORO-2-(2-PYRIDYL)BENZIMIDAZOLE", "inchikey": "FAHNBACWQXANDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClN3/c13-8-4-3-6-9-11(8)16-12(15-9)10-5-1-2-7-14-10/h1-7H,(H,15,16)", "smiles": "Clc1cccc2nc([nH]c12)c3ccccn3"}, {"compound_id": 3208220, "pref_name": "1-(5-ISOPROPYL-2-METHYL-1-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE", "inchikey": "PIRRESNWUUEAOS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-5-6-14(15)13-9-12(10(2)3)8-7-11(13)4/h5-6,10,12H,7-9H2,1-4H3", "smiles": "O=C(C=CC)C1=C(C)CCC(C1)C(C)C"}, {"compound_id": 3199893, "pref_name": "TIN(II) PHOSPHATE", "inchikey": "RKJQYDQCAKTWDN-UHFFFAOYSA-A", "inchi": "InChI=1S/16H3O4P.8Sn/c16*1-5(2,3)4;;;;;;;;/h16*(H3,1,2,3,4);;;;;;;;/q;;;;;;;;;;;;;;;;8*+4/p-48", "smiles": "[Sn+4].[Sn+4].[Sn+4].[Sn+4].[Sn+4].[Sn+4].[Sn+4].[Sn+4].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O"}, {"compound_id": 3201151, "pref_name": "3-BROMOPHTHALIDE", "inchikey": "CLMSHAWYULIVFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5BrO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7H", "smiles": "O=C1OC(Br)C=2C=CC=CC12"}, {"compound_id": 3209520, "pref_name": "GLEPTOFERRON", "inchikey": "CDXJPGDTQSCRGD-BAMMHMRTSA-N", "inchi": "InChI=1S/C13H24O13/c14-1-4-6(17)8(19)11(22)13(26-4)25-2-3(15)5(16)7(18)9(20)10(21)12(23)24/h3-11,13-22H,1-2H2,(H,23,24)/t3?,4-,5?,6-,7?,8+,9?,10?,11-,13+/m1/s1", "smiles": "[Fe].O[O-].OC[C@H]1O[C@H](OCC(O)C(O)C(O)C(O)C(O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3224014, "pref_name": "N-ISOPROPYL-M-VINYLPHENETHYLAMINE", "inchikey": "ARYXMXUOJQMGCO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-4-12-6-5-7-13(10-12)8-9-14-11(2)3/h4-7,10-11,14H,1,8-9H2,2-3H3", "smiles": "C=CC1=CC=CC(=C1)CCNC(C)C"}, {"compound_id": 3210391, "pref_name": "ACETAMIDE, N-[3-[BIS[2-(ACETYLOXY)ETHYL]AMINO]PHENYL]-", "inchikey": "QHMJTMSGRAGQMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O5/c1-12(19)17-15-5-4-6-16(11-15)18(7-9-22-13(2)20)8-10-23-14(3)21/h4-6,11H,7-10H2,1-3H3,(H,17,19)", "smiles": "CC(=O)Nc1cccc(c1)N(CCOC(=O)C)CCOC(=O)C"}, {"compound_id": 3450738, "pref_name": "THYRSIFEROL", "inchikey": "IFHPYSVGNHWKDY-JXHBSGSUSA-N", "inchi": "InChI=1S/C30H53BrO7/c1-25(2,33)21-13-17-28(6,36-21)20(32)12-15-27(5,34)22-9-10-23-29(7,37-22)18-14-24(35-23)30(8)16-11-19(31)26(3,4)38-30/h19-24,32-34H,9-18H2,1-8H3/t19-,20+,21-,22-,23-,24-,27+,28-,29+,30+/m1/s1", "smiles": "CC(C)(O)[C@H]1CC[C@@](C)(O1)[C@@H](O)CC[C@](C)(O)[C@H]2CC[C@H]3O[C@H](CC[C@]3(C)O2)[C@]4(C)CC[C@@H](Br)C(C)(C)O4"}, {"compound_id": 3254059, "pref_name": "ACETAMIDE, N-(2,2,6,6-TETRAMETHYL-4-PIPERIDINYL)-", "inchikey": "HVXYQAREJSKQNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2O/c1-8(14)12-9-6-10(2,3)13-11(4,5)7-9/h9,13H,6-7H2,1-5H3,(H,12,14)", "smiles": "CC(=O)NC1CC(C)(C)NC(C)(C)C1"}, {"compound_id": 3218527, "pref_name": "BENZENE, 1-BROMO-4-(TRIFLUOROMETHYL)-", "inchikey": "XLQSXGGDTHANLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H", "smiles": "FC(F)(F)c1ccc(Br)cc1"}, {"compound_id": 3229710, "pref_name": "17-OXOLUPANINE", "inchikey": "HBYSMHYHSFSCED-NDBYEHHHSA-N", "inchi": "InChI=1S/C15H22N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13H,1-9H2/t10-,11-,12+,13+/m1/s1", "smiles": "O=C1CCC[C@H]2[C@H]3C[C@H](CN12)[C@@H]1CCCCN1C3=O"}, {"compound_id": 3240607, "pref_name": "5-METHYLHEXANOIC ACID", "inchikey": "MHPUGCYGQWGLJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)", "smiles": "CC(C)CCCC(=O)O"}, {"compound_id": 3206119, "pref_name": "PENTA-1,4-DIEN-3-OL", "inchikey": "ICMWSAALRSINTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-3-5(6)4-2/h3-6H,1-2H2", "smiles": "OC(C=C)C=C"}, {"compound_id": 3245805, "pref_name": "NAPHTHO[2,1-B]THIOPHENE-1-OL", "inchikey": "BNJIPQODGVBLQG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8OS/c13-10-7-14-11-6-5-8-3-1-2-4-9(8)12(10)11/h1-7,13H", "smiles": "OC1=CSC2=CC=C3C=CC=CC3=C12"}, {"compound_id": 3228300, "pref_name": "3,4-DIISOPROPYLPHENYL DIPHENYL PHOSPHATE", "inchikey": "CGYONFZXYNCFCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27O4P/c1-18(2)23-16-15-22(17-24(23)19(3)4)28-29(25,26-20-11-7-5-8-12-20)27-21-13-9-6-10-14-21/h5-19H,1-4H3", "smiles": "CC(C)c1c(cc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1)C(C)C"}, {"compound_id": 3448250, "pref_name": "5-METHYL-2-(TRANS-3-THIOPHENACRYLOYL)-3(2H)-ISOXAZOLONE", "inchikey": "SDCUBKAMYNLUND-NSCUHMNNSA-N", "inchi": "InChI=1S/C11H9NO3S/c1-8-6-11(14)12(15-8)10(13)3-2-9-4-5-16-7-9/h2-7H,1H3/b3-2+", "smiles": "CC1=CC(=O)N(O1)C(=O)\\C=C\\c2ccsc2"}, {"compound_id": 3225422, "pref_name": "2-METHYLAMINO-1-(3,4-METHYLENEDIOXYPHENYL)BUTAN-1-ONE", "inchikey": "CGKQZIULZRXRRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3", "smiles": "CCC(NC)C(=O)c1ccc2OCOc2c1"}, {"compound_id": 3257250, "pref_name": "N-(5-CHLORO-2-METHOXY-4-NITROPHENYL)BENZAMIDE", "inchikey": "HGVDYDIWZCHHKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2O4/c1-21-13-8-12(17(19)20)10(15)7-11(13)16-14(18)9-5-3-2-4-6-9/h2-8H,1H3,(H,16,18)", "smiles": "COc1cc(c(Cl)cc1NC(=O)c1ccccc1)[N+](=O)[O-]"}, {"compound_id": 3248863, "pref_name": "HYDROGEN-2-[2-METHYL-3-[3-(4-SULPHONATOBUTYL)-3H-BENZOTHIAZOL-2-YLIDENE]PROP-1-ENYL]-3-(4-SULPHONATOBUTYL)BENZOTHIAZOLIUM", "inchikey": "KQZUEJLBXTXXQK-UHFFFAOYSA-O", "inchi": "InChI=1S/C26H30N2O6S4/c1-20(18-25-27(14-6-8-16-37(29,30)31)21-10-2-4-12-23(21)35-25)19-26-28(15-7-9-17-38(32,33)34)22-11-3-5-13-24(22)36-26/h2-5,10-13,18-19H,6-9,14-17H2,1H3,(H-,29,30,31,32,33,34)/p+1", "smiles": "CC(C=C1Sc2ccccc2N1CCCC[S](O)(=O)=O)=Cc3sc4ccccc4[n+]3CCCC[S]([O-])(=O)=O"}, {"compound_id": 3253470, "pref_name": "3-AMINOPYRROLIDINE DIHYDROCHLORIDE", "inchikey": "NGXSWUFDCSEIOO-SCSAIBSYSA-N", "inchi": "InChI=1S/C4H10N2/c5-4-1-2-6-3-4/h4,6H,1-3,5H2/t4-/m1/s1", "smiles": "[NH3+][C@@H]1CC[NH2+]C1"}, {"compound_id": 2319507, "pref_name": "PRALSETINIB", "inchikey": "GBLBJPZSROAGMF-RWYJCYHVSA-N", "inchi": "InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27+/m0/s1", "smiles": "CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1"}, {"compound_id": 3213131, "pref_name": "(2-CARBOXYLATOETHYL)DIMETHYL(((PERFLUORODODECYL)-2-HYDROXYPROPYL)AMINO)PROPYLAMMONIUM", "inchikey": "ZPJOKRFOGKCNBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23F25N2O3/c1-2-50(7-4-11(52)53)6-3-5-49-9-10(51)8-12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)20(40,41)21(42,43)22(44,45)23(46,47)48/h10,49,51H,2-9H2,1H3,(H,52,53)", "smiles": "[H]N(CCC[N+]([H])(CC)CCC([O-])=O)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3198545, "pref_name": "\u00df-HYDROXY-4-(2-HYDROXYETHYL)PIPERAZINE-1-PROPANESULPHONIC ACID", "inchikey": "GIZQLVPDAOBAFN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)", "smiles": "O=S(=O)(O)CC(O)CN1CCN(CCO)CC1"}, {"compound_id": 2318767, "pref_name": "MK-6913", "inchikey": "LYLIIGQPIKTONH-RUZDIDTESA-N", "inchi": "InChI=1S/C25H27N3O2/c1-24(2,3)28-22-10-9-19-20(23(22)26-27-28)16-25(12-11-17(29)15-21(19)25)13-14-30-18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3/t25-/m1/s1", "smiles": "CC(C)(C)n1nnc2c3c(ccc21)C1=CC(=O)CC[C@@]1(CCOc1ccccc1)C3"}, {"compound_id": 3236402, "pref_name": "3-HYDROXY-7-ETHOXYCOURMARIN O-GLUCURONIDE", "inchikey": "HAURMTSHBOQRNH-KSXIZUIISA-N", "inchi": "InChI=1S/C17H18O10/c1-2-24-9-6-8-7(3-4-11(18)25-8)5-10(9)26-17-14(21)12(19)13(20)15(27-17)16(22)23/h3-6,12-15,17,19-21H,2H2,1H3,(H,22,23)/t12-,13-,14+,15-,17+/m0/s1", "smiles": "CCOc1cc2c(ccc(=O)o2)cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3444616, "pref_name": "(Z)-1-(4-AMINO-2-BUTENYL)CYTOSINE", "inchikey": "IMZOZNSCWYZBQA-UPHRSURJSA-N", "inchi": "InChI=1S/C8H12N4O/c9-4-1-2-5-12-6-3-7(10)11-8(12)13/h1-3,6H,4-5,9H2,(H2,10,11,13)/b2-1-", "smiles": "NC\\C=C/CN1C=CC(=NC1=O)N"}, {"compound_id": 3217980, "pref_name": "A,\u00df-DIMETHYLCYCLOHEXYLPROPYL ACETATE", "inchikey": "ZVLCGJBQYWAOAH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H34O2/c1-15(18(3)11-7-5-8-12-18)17(21-16(2)20)19(4)13-9-6-10-14-19/h15,17H,5-14H2,1-4H3", "smiles": "O=C(OC(C(C)C1(C)CCCCC1)C2(C)CCCCC2)C"}, {"compound_id": 3212406, "pref_name": "2,4,6-TRIMETHYLMELAMINE", "inchikey": "LGEXGKUJMFHVSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N6/c1-7-4-10-5(8-2)12-6(9-3)11-4/h1-3H3,(H3,7,8,9,10,11,12)", "smiles": "CNc1nc(NC)nc(NC)n1"}, {"compound_id": 3199125, "pref_name": "STANNANE, TRIBUTYL[[2-[(TRIBUTYLSTANNYL)OXY]BENZOYL]OXY]-", "inchikey": "PWFBGTBIPKAUIJ-UHFFFAOYSA-L", "inchi": "InChI=1S/C7H6O3.6C4H9.2Sn/c8-6-4-2-1-3-5(6)7(9)10;6*1-3-4-2;;/h1-4,8H,(H,9,10);6*1,3-4H2,2H3;;/q;;;;;;;2*+1/p-2", "smiles": "CCCC[Sn](|[O]c1ccccc1C([O]|[Sn](CCCC)(CCCC)CCCC)=O)(CCCC)CCCC"}, {"compound_id": 3221035, "pref_name": "8-ACETYL-3-TETRADECYL-7,7,9,9-TETRAMETHYL-1,3,8-TRIAZASPIRO(4.5)DECANE-2,4-DIONE", "inchikey": "IGNCWWUPXNNJLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H49N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(32)27(28-24(29)33)20-25(3,4)30(22(2)31)26(5,6)21-27/h7-21H2,1-6H3,(H,28,33)", "smiles": "CCCCCCCCCCCCCCN1C(=O)NC2(CC(C)(C)N(C(=O)C)C(C)(C)C2)C1=O"}, {"compound_id": 3426791, "pref_name": "(6-BUTYL-5-ETHYL-7-METHOXY-IMIDAZO[1,2-A]PYRIMIDIN-2-YL)-PHENYL-METHANONE ", "inchikey": "NJOLBYRBGPFATN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O2/c1-4-6-12-15-17(5-2)23-13-16(21-20(23)22-19(15)25-3)18(24)14-10-8-7-9-11-14/h7-11,13H,4-6,12H2,1-3H3", "smiles": "CCCCc1c(CC)n2cc(nc2nc1OC)C(=O)c3ccccc3"}, {"compound_id": 3224192, "pref_name": "HYDROXYLAURIC  ACID", "inchikey": "YDZIJQXINJLRLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)", "smiles": "CCCCCCCCCCC(O)C(O)=O"}, {"compound_id": 3200322, "pref_name": "PENTANAL, 4-METHYL-", "inchikey": "JGEGJYXHCFUMJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3", "smiles": "CC(C)CCC=O"}, {"compound_id": 3456409, "pref_name": "NIMBIN PP", "inchikey": "RSSKARHIVJZRLS-QVACKMKXSA-N", "inchi": "InChI=1S/C30H36O11/c1-13-15(16-11-21(34)41-26(16)35)10-17-22(13)30(5)18(12-20(33)37-6)29(4)19(32)8-9-28(3,27(36)38-7)24(29)23(25(30)40-17)39-14(2)31/h8-9,11,15,17-18,23-26,35H,10,12H2,1-7H3/t15-,17-,18-,23-,24+,25-,26?,28-,29+,30-/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@]2(C)[C@@H]([C@@H](OC(=O)C)[C@H]3O[C@@H]4C[C@H](C(=C4[C@@]13C)C)C5=CC(=O)OC5O)[C@@](C)(C=CC2=O)C(=O)OC"}, {"compound_id": 3240598, "pref_name": "N-(1,4,5,6-TETRAHYDRO-4,6-DITHIOXO-1,3,5-TRIAZIN-2-YL)GLYCINE", "inchikey": "JCMKAZJKWVLFMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N4O2S2/c10-2(11)1-6-3-7-4(12)9-5(13)8-3/h1H2,(H,10,11)(H3,6,7,8,9,12,13)", "smiles": "OC(=O)CNc1nc(=S)[nH]c(=S)[nH]1"}, {"compound_id": 3214959, "pref_name": "IODOL [USP]", "inchikey": "VJOVAKSZILJDBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HI4N/c5-1-2(6)4(8)9-3(1)7/h9H", "smiles": "Ic1c(I)c(I)c(I)[nH]1"}, {"compound_id": 3194078, "pref_name": "3H-1,2,4-TRIAZOL-3-ONE, 2,4-DIHYDRO-4-METHYL-5-PROPOXY-", "inchikey": "HSOFIFZZCZLBFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3O2/c1-3-4-11-6-8-7-5(10)9(6)2/h3-4H2,1-2H3,(H,7,10)", "smiles": "CCCOc1n[nH]c(=O)n1C"}, {"compound_id": 3233505, "pref_name": "2-METHYLOCTADECYL ACRYLATE", "inchikey": "KZMXOWBRTHYSGW-UHFFFAOYSA-N", "inchi": "InChI=1/C22H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(3)20-24-22(23)5-2/h5,21H,2,4,6-20H2,1,3H3", "smiles": "O=C(OCC(C)CCCCCCCCCCCCCCCC)C=C"}, {"compound_id": 3201792, "pref_name": "2,2',3,3',4,5-HEXACHLOROBIPHENYL", "inchikey": "VQQKIXKPMJTUMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-7-3-1-2-5(9(7)15)6-4-8(14)11(17)12(18)10(6)16/h1-4H", "smiles": "ClC1=CC=CC(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1"}, {"compound_id": 3459808, "pref_name": "6-(2,4-DICHLOROPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "JBYZXOKQNKPBRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl2N3O3/c17-10-3-6-12(13(18)7-10)15-8-14(19-16(22)20-15)9-1-4-11(5-2-9)21(23)24/h1-7,15H,8H2,(H,20,22)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NC(=O)NC(C2)c3ccc(Cl)cc3Cl"}, {"compound_id": 3454300, "pref_name": "7-CARBOXYHEPTANE-1,2-DIAMINIUM CHLORIDE", "inchikey": "RESYYGWSBVSZJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2O2.2ClH/c9-6-7(10)4-2-1-3-5-8(11)12;;/h7H,1-6,9-10H2,(H,11,12);2*1H", "smiles": "Cl.Cl.NCC(N)CCCCCC(=O)O"}, {"compound_id": 3199920, "pref_name": "C16 ALKYL POLYGLYCOSIDE", "inchikey": "PAEMERHSTIDLSE-QMCAAQAGSA-N", "inchi": "InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-22-21(26)20(25)19(24)18(17-23)28-22/h18-26H,2-17H2,1H3/t18-,19-,20+,21-,22-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3431437, "pref_name": "N'-(BUT-2-ENYLIDENE)ISONICOTINOHYDRAZIDE ", "inchikey": "YLWYNCPRXFCNLQ-WYIUXTECSA-N", "inchi": "InChI=1S/C10H11N3O/c1-2-3-6-12-13-10(14)9-4-7-11-8-5-9/h2-8H,1H3,(H,13,14)/b3-2+,12-6+", "smiles": "C\\C=C\\C=N\\NC(=O)c1ccncc1"}, {"compound_id": 3210682, "pref_name": "C9 ALCOHOL, PREDOMINATELY LINEAR, 13 EO", "inchikey": "KGRVWLCUGYPRCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72O14/c1-2-3-4-5-6-7-8-10-37-12-14-39-16-18-41-20-22-43-24-26-45-28-30-47-32-34-49-35-33-48-31-29-46-27-25-44-23-21-42-19-17-40-15-13-38-11-9-36/h36H,2-35H2,1H3", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3257552, "pref_name": "ACETAMIDE, N-[4-[(9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-1-ANTHRACENYL)AMINO]PHENYL]-", "inchikey": "DAPGHBPTUCXSRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N2O4/c1-12(25)23-13-6-8-14(9-7-13)24-17-10-11-18(26)20-19(17)21(27)15-4-2-3-5-16(15)22(20)28/h2-11,24,26H,1H3,(H,23,25)", "smiles": "CC(=O)Nc1ccc(Nc2ccc(O)c3c2C(=O)c2c(cccc2)C3=O)cc1"}, {"compound_id": 2124667, "pref_name": "MEXILETINE HYDROCHLORIDE", "inchikey": "NFEIBWMZVIVJLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO.ClH/c1-8-5-4-6-9(2)11(8)13-7-10(3)12;/h4-6,10H,7,12H2,1-3H3;1H", "smiles": "Cc1cccc(C)c1OCC(C)N.Cl"}, {"compound_id": 3212153, "pref_name": "METHYL 1,2,3,5,6,7,8,8A-OCTAHYDRO-2,8,8-TRIMETHYL-2-NAPHTHOATE", "inchikey": "KNHQUGDAVAYSEH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-14(2)8-5-6-11-7-9-15(3,10-12(11)14)13(16)17-4/h7,12H,5-6,8-10H2,1-4H3", "smiles": "O=C(OC)C1(C)CC=C2CCCC(C)(C)C2C1"}, {"compound_id": 3197497, "pref_name": "SODIUM [3-(3-CHLORO-4-METHYLPHENYL)-1-METHYLTRIAZEN-2-YL]ACETATE", "inchikey": "JYVPCRMIUIXMSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClN3O2/c1-7-3-4-8(5-9(7)11)12-13-14(2)6-10(15)16/h3-5H,6H2,1-2H3,(H,15,16)", "smiles": "[Na+].CN(CC([O-])=O)N=Nc1ccc(C)c(Cl)c1"}, {"compound_id": 3229476, "pref_name": "BENZENETHIOL, 2-ETHYL-", "inchikey": "ABROBCBIIWHVNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3", "smiles": "CCc1ccccc1[S-]"}, {"compound_id": 3436596, "pref_name": "(2R)-2,3-BIS(4-HYDROXYPHENYL)SUCCINONITRILE", "inchikey": "CVYGUAJDEHYTCH-VYRBHSGPSA-N", "inchi": "InChI=1S/C16H12N2O2/c17-9-15(11-1-5-13(19)6-2-11)16(10-18)12-3-7-14(20)8-4-12/h1-8,15-16,19-20H/t15-,16?/m0/s1", "smiles": "Oc1ccc(cc1)[C@H](C#N)C(C#N)c2ccc(O)cc2"}, {"compound_id": 3246175, "pref_name": "4,6,9-TRIMETHYL-3,5,8,10-TETRAOXADODECANE", "inchikey": "TZVJNJVDGXFMCF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O4/c1-6-12-10(4)14-8-9(3)15-11(5)13-7-2/h9-11H,6-8H2,1-5H3", "smiles": "O(CC)C(OCC(OC(OCC)C)C)C"}, {"compound_id": 3244149, "pref_name": "AMINES, TALLOW, 7+5 EO (R=H)", "inchikey": "AAGNUEVKVJDTLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51NO12/c26-3-7-30-11-15-34-19-17-32-13-9-28-5-1-25-2-6-29-10-14-33-18-21-36-23-24-37-22-20-35-16-12-31-8-4-27/h25-27H,1-24H2", "smiles": "OCCOCCOCCOCCOCCNCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3208592, "pref_name": "3-ETHYL 5-METHYL 4-(2-CHLOROPHENYL)-1,4-DIHYDRO-2-[2-(1,3-DIHYDRO-1,3-DIOXO-(2H)ISOINDOL-2-YL)-ETHOXYMETHYL]-6-METHYL-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "AHHPZGUFLGCZCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27ClN2O7/c1-4-38-28(35)24-21(15-37-14-13-31-25(32)17-9-5-6-10-18(17)26(31)33)30-16(2)22(27(34)36-3)23(24)19-11-7-8-12-20(19)29/h5-12,23,30H,4,13-15H2,1-3H3", "smiles": "CCOC(=O)C1=C(COCCN2C(=O)c3ccccc3C2=O)NC(C)=C(C1c1ccccc1Cl)C(=O)OC"}, {"compound_id": 3200996, "pref_name": "N-METHYL-N-VINYLFORMAMIDE", "inchikey": "OFESGEKAXKKFQT-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7NO/c1-3-5(2)4-6/h3-4H,1H2,2H3", "smiles": "O=CN(C=C)C"}, {"compound_id": 3211652, "pref_name": "3-(2-OXO-2,3-DIHYDRO-1,3-BENZOXAZOL-3-YL)PROPANOIC ACID", "inchikey": "BMLRDVCKJXMASM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO4/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)", "smiles": "C1=CC=C2C(=C1)N(C(=O)O2)CCC(=O)O"}, {"compound_id": 2323897, "pref_name": "MEDETOMIDINE", "inchikey": "CUHVIMMYOGQXCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)", "smiles": "Cc1cccc(C(C)c2c[nH]cn2)c1C"}, {"compound_id": 3443562, "pref_name": "2-[4-(L(-)-TRANS-3,4-DIHYDRO-2,2-DIMETHYL-3-PHENYL-7-METHOXYBEZOPYRAN-4-YL)-PHENOXY]PROPIONIC ACID HYDRAZIDE ", "inchikey": "NSDGQNZVWSWZCN-PATXKOFFSA-N", "inchi": "InChI=1S/C27H30N2O4/c1-17(26(30)29-28)32-20-12-10-18(11-13-20)24-22-15-14-21(31-4)16-23(22)33-27(2,3)25(24)19-8-6-5-7-9-19/h5-17,24-25H,28H2,1-4H3,(H,29,30)/t17?,24-,25+/m1/s1", "smiles": "COc1ccc2[C@H]([C@H](c3ccccc3)C(C)(C)Oc2c1)c4ccc(OC(C)C(=O)NN)cc4"}, {"compound_id": 3212689, "pref_name": "OCTAHYDRO-3,5,5,8,8-PENTAMETHYLNAPHTHALENE-2(1H)-ONE", "inchikey": "HAPDRSVNEVCRKW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O/c1-10-8-11-12(9-13(10)16)15(4,5)7-6-14(11,2)3/h10-12H,6-9H2,1-5H3", "smiles": "O=C1CC2C(CC1C)C(C)(C)CCC2(C)C"}, {"compound_id": 3459401, "pref_name": "3-(4-(4-AMINO-2-METHYLQUINOLIN-6-YLAMINO)-6-(METHYLTHIO)-1,3,5-TRIAZIN-2-YLAMINO)BENZIMIDAMIDE", "inchikey": "NCELFAGCLPWPDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N9S/c1-11-8-16(22)15-10-14(6-7-17(15)25-11)27-20-28-19(29-21(30-20)31-2)26-13-5-3-4-12(9-13)18(23)24/h3-10H,1-2H3,(H2,22,25)(H3,23,24)(H2,26,27,28,29,30)", "smiles": "CSc1nc(Nc2cccc(c2)C(=N)N)nc(Nc3ccc4nc(C)cc(N)c4c3)n1"}, {"compound_id": 3231212, "pref_name": "FENURON", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)", "smiles": "O=C(Nc1ccccc1)N(C)C"}, {"compound_id": 3246638, "pref_name": "CYCLOHEXANONE, 2-(HYDROXYMETHYLENE)-", "inchikey": "ORTWDKQPXZLPCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c8-5-6-3-1-2-4-7(6)9/h5,8H,1-4H2/b6-5-", "smiles": "O/C=C1/CCCCC1=O"}, {"compound_id": 3241477, "pref_name": "1-(TERT-BUTOXY)-4-(2-METHOXYETHYL)BENZENE", "inchikey": "HBOCSQWJBVYGQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-13(2,3)15-12-7-5-11(6-8-12)9-10-14-4/h5-8H,9-10H2,1-4H3", "smiles": "COCCc1ccc(OC(C)(C)C)cc1"}, {"compound_id": 3429279, "pref_name": "(Z)-2-(4-TERT-BUTYLBENZYLIDENE)-4,6-DIHYDROXYBENZOFURAN-3(2H)-ONE ", "inchikey": "QMRSXGBMPVBVAO-PXNMLYILSA-N", "inchi": "InChI=1S/C19H18O4/c1-19(2,3)12-6-4-11(5-7-12)8-16-18(22)17-14(21)9-13(20)10-15(17)23-16/h4-10,20-21H,1-3H3/b16-8-", "smiles": "CC(C)(C)c1ccc(\\C=C\\2/Oc3cc(O)cc(O)c3C2=O)cc1"}, {"compound_id": 3226810, "pref_name": "DIBENZO(B,E)(1,4)DIOXIN, 2,3-DIBROMO-7,8-DICHLORO-", "inchikey": "SBSJXPIUKNBZND-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br2Cl2O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H", "smiles": "Clc1cc2Oc3cc(Br)c(Br)cc3Oc2cc1Cl"}, {"compound_id": 3225180, "pref_name": "C13 ALCOHOL, PREDOMINATELY LINEAR 28 EO", "inchikey": "VWHAPMDQADEXJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C69H140O29/c1-2-3-4-5-6-7-8-9-10-11-12-14-71-16-18-73-20-22-75-24-26-77-28-30-79-32-34-81-36-38-83-40-42-85-44-46-87-48-50-89-52-54-91-56-58-93-60-62-95-64-66-97-68-69-98-67-65-96-63-61-94-59-57-92-55-53-90-51-49-88-47-45-86-43-41-84-39-37-82-35-33-80-31-29-78-27-25-76-23-21-74-19-17-72-15-13-70/h70H,2-69H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3453520, "pref_name": "ETHYL 3'-((4R,5S,E)-5-HYDROXY-4-METHYLHEX-2-ENYL)BIPHENYL-3-CARBOXYLATE", "inchikey": "QSANHAMAMZJGKE-VBXGELDYSA-N", "inchi": "InChI=1S/C22H26O3/c1-4-25-22(24)21-13-7-12-20(15-21)19-11-6-10-18(14-19)9-5-8-16(2)17(3)23/h5-8,10-17,23H,4,9H2,1-3H3/b8-5+/t16-,17+/m1/s1", "smiles": "CCOC(=O)c1cccc(c1)c2cccc(C\\C=C\\[C@@H](C)[C@H](C)O)c2"}, {"compound_id": 2324238, "pref_name": "CLAMOXYQUIN HYDROCHLORIDE", "inchikey": "MHQRIKBJCFNCIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClN3O.ClH/c1-3-21(4-2)10-6-8-19-12-13-11-15(18)14-7-5-9-20-16(14)17(13)22;/h5,7,9,11,19,22H,3-4,6,8,10,12H2,1-2H3;1H", "smiles": "CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O.Cl"}, {"compound_id": 3259703, "pref_name": "2,6-DIISOPROPYLPHENYL ISOCYANATE", "inchikey": "FEUFNKALUGDEMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3", "smiles": "CC(C)c1cccc(C(C)C)c1N=C=O"}, {"compound_id": 3251438, "pref_name": "BUTYL 2,4-DIOXOVALERATE", "inchikey": "FOMYYQMPVKGWON-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O4/c1-3-4-5-13-9(12)8(11)6-7(2)10/h3-6H2,1-2H3", "smiles": "CCCCOC(=O)C(=O)CC(=O)C"}, {"compound_id": 3257158, "pref_name": "DECAFLUOROBENZOPHENONE", "inchikey": "WWQLXRAKBJVNCC-UHFFFAOYSA-N", "inchi": "InChI=1/C13F10O/c14-3-1(4(15)8(19)11(22)7(3)18)13(24)2-5(16)9(20)12(23)10(21)6(2)17", "smiles": "O=C(C=1C(F)=C(F)C(F)=C(F)C1F)C=2C(F)=C(F)C(F)=C(F)C2F"}, {"compound_id": 3204902, "pref_name": "2-AMINO-4-(METHYLSULPHONYL)-5-NITROPHENOL", "inchikey": "FXPKBSNHMBDDQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O5S/c1-15(13,14)7-2-4(8)6(10)3-5(7)9(11)12/h2-3,10H,8H2,1H3", "smiles": "CS(=O)(=O)c1cc(N)c(O)cc1[N+](=O)[O-]"}, {"compound_id": 3458009, "pref_name": "3-((4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7YL)AMINO)BENZOIC ACID", "inchikey": "QLCKJRGJGXWPQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O3/c1-10-7-16(20)19-15-9-13(5-6-14(10)15)18-12-4-2-3-11(8-12)17(21)22/h2-9,18H,1H3,(H,19,20)(H,21,22)", "smiles": "CC1=CC(=O)Nc2cc(Nc3cccc(c3)C(=O)O)ccc12"}, {"compound_id": 3209237, "pref_name": "5-DECENOIC ACID", "inchikey": "UJUXUEKQHBXUEM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h5-6H,2-4,7-9H2,1H3,(H,11,12)", "smiles": "O=C(O)CCCC=CCCCC"}, {"compound_id": 3234855, "pref_name": "2-HYDROXY-ZOTEPINE", "inchikey": "MCQGRTOFLHWZAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNO2S/c1-20(2)7-8-22-16-10-12-9-14(21)4-6-17(12)23-18-5-3-13(19)11-15(16)18/h3-6,9-11,21H,7-8H2,1-2H3", "smiles": "CN(C)CCOC1=Cc2cc(ccc2Sc2ccc(cc12)Cl)O"}, {"compound_id": 3259025, "pref_name": "(P-TOLYLSULPHONYL)ACETONE", "inchikey": "NDQXJNHOGLQSMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3S/c1-8-3-5-10(6-4-8)14(12,13)7-9(2)11/h3-6H,7H2,1-2H3", "smiles": "CC(=O)CS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3225522, "pref_name": "2-BUTENOIC ACID, 3-METHYL-, 4-METHYLPHENYL ESTER", "inchikey": "WXLMUDDKYMGUFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-8H,1-3H3", "smiles": "CC(C)=CC(=O)Oc1ccc(C)cc1"}, {"compound_id": 3256907, "pref_name": "SODIUM 4-[[4-CHLORO-6-ISOPROPOXY-1,3,5-TRIAZIN-2-YL]AMINO]BENZENESULPHONATE", "inchikey": "PCFGYUGKFQKSFT-UHFFFAOYSA-M", "inchi": "InChI=1/C12H13ClN4O4S.Na/c1-7(2)21-12-16-10(13)15-11(17-12)14-8-3-5-9(6-4-8)22(18,19)20;/h3-7H,1-2H3,(H,18,19,20)(H,14,15,16,17);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC=2N=C(Cl)N=C(N2)OC(C)C"}, {"compound_id": 3431442, "pref_name": "ETHYL 2-(6-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-7-FLUORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)PROPANOATE", "inchikey": "FHRYYSIAHVWLAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21FN2O6/c1-3-29-21(28)11(2)23-16-9-15(14(22)8-17(16)30-10-18(23)25)24-19(26)12-6-4-5-7-13(12)20(24)27/h8-9,11H,3-7,10H2,1-2H3", "smiles": "CCOC(=O)C(C)N1C(=O)COc2cc(F)c(cc12)N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3449420, "pref_name": "METHYL 3-METHOXY-2-(2-((6-METHYL-2-(PHENYLAMINO)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "KUFYGXPMZSFLNH-HMMYKYKNSA-N", "inchi": "InChI=1S/C23H23N3O4/c1-16-13-21(26-23(24-16)25-18-10-5-4-6-11-18)30-14-17-9-7-8-12-19(17)20(15-28-2)22(27)29-3/h4-13,15H,14H2,1-3H3,(H,24,25,26)/b20-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(C)nc(Nc3ccccc3)n2"}, {"compound_id": 3428908, "pref_name": "N-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-C,C,C-TRIFLUORO-METHANESULFONAMIDE ", "inchikey": "XXSOUGVOZFDBJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25F3N6O3S/c1-2-3-6-20-14-13-19(15-29-38(36,37)25(26,27)28)24(35)34(20)16-17-9-11-18(12-10-17)21-7-4-5-8-22(21)23-30-32-33-31-23/h4-5,7-14,29H,2-3,6,15-16H2,1H3,(H,30,31,32,33)", "smiles": "CCCCC1=CC=C(CNS(=O)(=O)C(F)(F)F)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3194546, "pref_name": "ETHYL D-VALINATE HYDROCHLORIDE", "inchikey": "PQGVTLQEKCJXKF-FYZOBXCZSA-N", "inchi": "InChI=1/C7H15NO2.ClH/c1-4-10-7(9)6(8)5(2)3;/h5-6H,4,8H2,1-3H3;1H", "smiles": "Cl.CCOC(=O)[C@H](N)C(C)C"}, {"compound_id": 3251884, "pref_name": "DISOPYRAMIDE,\u00c2\u00a0DESALKYL", "inchikey": "UWNSWIXIVDMCHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O/c1-14(2)20-13-11-18(17(19)22,15-8-4-3-5-9-15)16-10-6-7-12-21-16/h3-10,12,14,20H,11,13H2,1-2H3,(H2,19,22)", "smiles": "CC(C)NCCC(C(O)=N)(c1ccccc1)c1ccccn1"}, {"compound_id": 3215855, "pref_name": "[DMADDA5]MC\u2010LHAR", "inchikey": "RZJXAEDFXOQJKZ-GWRQVWKTSA-N", "inchi": "InChI=1S/C49H74N10O12/c1-26(2)23-37-46(67)58-40(48(70)71)30(6)42(63)55-35(17-13-14-22-52-49(50)51)45(66)54-34(19-18-27(3)24-28(4)38(60)25-33-15-11-10-12-16-33)29(5)41(62)56-36(47(68)69)20-21-39(61)59(9)32(8)44(65)53-31(7)43(64)57-37/h10-12,15-16,18-19,24,26,28-31,34-38,40,60H,8,13-14,17,20-23,25H2,1-7,9H3,(H,53,65)(H,54,66)(H,55,63)(H,56,62)(H,57,64)(H,58,67)(H,68,69)(H,70,71)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@@H](O)Cc1ccccc1"}, {"compound_id": 2126273, "pref_name": "CLAVULANIC ACID", "inchikey": "HZZVJAQRINQKSD-PBFISZAISA-N", "inchi": "InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1", "smiles": "O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21"}, {"compound_id": 3449007, "pref_name": "1-BENZYL-3-(HYDROXY(4-METHOXYPHENYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "PRZHNVAXPLCMAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO3/c1-24-17-11-9-16(10-12-17)19(22)18-8-5-13-21(20(18)23)14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18-19,22H,5,8,13-14H2,1H3", "smiles": "COc1ccc(cc1)C(O)C2CCCN(Cc3ccccc3)C2=O"}, {"compound_id": 3210221, "pref_name": "BEMORADAN", "inchikey": "CXARDLRIWIPSPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3/c1-7-4-11(17)15-16-13(7)8-2-3-9-10(5-8)19-6-12(18)14-9/h2-3,5,7,13H,4,6H2,1H3,(H,14,18)", "smiles": "CC1CC(=O)NN=C1c2ccc3NC(=O)COc3c2"}, {"compound_id": 3449417, "pref_name": "METHYL 2-(2-((2-(BENZYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "DIZPZBDEIHINAB-XDJHFCHBSA-N", "inchi": "InChI=1S/C24H22F3N3O4/c1-32-15-19(22(31)33-2)18-11-7-6-10-17(18)14-34-21-12-20(24(25,26)27)29-23(30-21)28-13-16-8-4-3-5-9-16/h3-12,15H,13-14H2,1-2H3,(H,28,29,30)/b19-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(NCc3ccccc3)n2)C(F)(F)F"}, {"compound_id": 3441604, "pref_name": "(E)-13-(2,4-DICHLOROBENZYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "GPHRGZVVHJUVID-NCELDCMTSA-N", "inchi": "InChI=1S/C21H30Cl2N2O2/c22-18-12-11-17(20(23)15-18)16-27-25-19-9-7-5-3-1-2-4-6-8-10-21(26)24-14-13-19/h11-12,15H,1-10,13-14,16H2,(H,24,26)/b25-19+", "smiles": "Clc1ccc(CO\\N=C\\2/CCCCCCCCCCC(=O)NCC2)c(Cl)c1"}, {"compound_id": 3226761, "pref_name": "DIMETHYL-1,4-DIOXANE (C6 H12 O2)", "inchikey": "JZUPYBRYQINNRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-5-3-7-4-6(2)8-5/h5-6H,3-4H2,1-2H3", "smiles": "CC1COCC(C)O1"}, {"compound_id": 3427089, "pref_name": "(3,5-DIMETHYL-PYRAZOL-1-YL)-PYRIDIN-4-YL-METHANONE ", "inchikey": "VXESXFNPRURVHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O/c1-8-7-9(2)14(13-8)11(15)10-3-5-12-6-4-10/h3-7H,1-2H3", "smiles": "Cc1cc(C)n(n1)C(=O)c2ccncc2"}, {"compound_id": 3447969, "pref_name": "ETHYL 5-(METHYLTHIO)-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENECARBAMATE", "inchikey": "HTNVGVNXKNZHCZ-LDADJPATSA-N", "inchi": "InChI=1S/C14H13F3N2O2S2/c1-3-21-13(20)18-12-19(8-11(22-2)23-12)10-6-4-5-9(7-10)14(15,16)17/h4-8H,3H2,1-2H3/b18-12+", "smiles": "CCOC(=O)\\N=C/1\\SC(=CN1c2cccc(c2)C(F)(F)F)SC"}, {"compound_id": 3202323, "pref_name": "ETHYL 5-BROMOVALERATE", "inchikey": "AFRWBGJRWRHQOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13BrO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3", "smiles": "CCOC(=O)CCCCBr"}, {"compound_id": 3262380, "pref_name": "MALFORMIN A2", "inchikey": "KRQRRZFXHYYNSO-MTSZKFMLSA-N", "inchi": "InChI=1S/C22H37N5O5S2/c1-10(2)7-13-18(28)26-17(12(5)6)22(32)25-14-8-33-34-9-15(24-19(14)29)20(30)27-16(11(3)4)21(31)23-13/h10-17H,7-9H2,1-6H3,(H,23,31)(H,24,29)(H,25,32)(H,26,28)(H,27,30)/t13-,14-,15-,16+,17+/m1/s1", "smiles": "CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC2=O)C(C)C"}, {"compound_id": 3201430, "pref_name": "CARYOPHYLLENE ALCOHOL ACETATE", "inchikey": "OCLOVRSVPZPWHE-SDQBBNPISA-N", "inchi": "InChI=1S/C17H26O2/c1-11-7-9-16(19-13(3)18)12(2)6-8-15-14(11)10-17(15,4)5/h6,14-16H,1,7-10H2,2-5H3/b12-6-", "smiles": "CC(=O)OC1CCC(=C)C2CC(C)(C)C2C/C=C1/C"}, {"compound_id": 3252964, "pref_name": "TERT-BUTYL NITRITE", "inchikey": "IOGXOCVLYRDXLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3", "smiles": "CC(C)(C)ON=O"}, {"compound_id": 3196551, "pref_name": "3,4,5-TRICHLORO-2-(2,4-DICHLOROPHENOXY)ANILINE", "inchikey": "OWHDDYMHUJXVRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl5NO/c13-5-1-2-9(6(14)3-5)19-12-8(18)4-7(15)10(16)11(12)17/h1-4H,18H2", "smiles": "Nc1cc(Cl)c(Cl)c(Cl)c1Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3197209, "pref_name": "17-HYDROXY-17-[(E)-3-HYDROXYPROP-1-ENYL]-13-METHYL-11-[4-(METHYLAMINO)PHENYL]-1,2,6,7,8,11,12,14,15,16-DECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE", "inchikey": "BTSSMZMOPXYSID-QLKAYGNNSA-N", "inchi": "InChI=1S/C28H35NO3/c1-27-17-24(18-4-7-20(29-2)8-5-18)26-22-11-9-21(31)16-19(22)6-10-23(26)25(27)12-14-28(27,32)13-3-15-30/h3-5,7-8,13,16,23-25,29-30,32H,6,9-12,14-15,17H2,1-2H3/b13-3+", "smiles": "CC12CC(c3ccc(cc3)NC)C3=C4CCC(=O)C=C4CCC3C1CCC2(/C=C/CO)O"}, {"compound_id": 3451916, "pref_name": "3-(3-PYRIDYL)-5-(4-CHLOROPHENYL)-4-(N-4-NITRO-1,3-BENZOTHIAZOL-2-AMINO)-4H-1,2,4-TRIAZOLE", "inchikey": "YUEOAANJESWRIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12ClN7O2S/c21-14-8-6-12(7-9-14)18-24-25-19(13-3-2-10-22-11-13)27(18)26-20-23-17-15(28(29)30)4-1-5-16(17)31-20/h1-11H,(H,23,26)", "smiles": "[O-][N+](=O)c1cccc2sc(Nn3c(nnc3c4cccnc4)c5ccc(Cl)cc5)nc12"}, {"compound_id": 3229276, "pref_name": "BAKANKOSIDE", "inchikey": "CYRRHDGXDUVPMO-ZASXJUAOSA-N", "inchi": "InChI=1S/C16H23NO8/c1-2-7-8-3-4-17-14(22)9(8)6-23-15(7)25-16-13(21)12(20)11(19)10(5-18)24-16/h2,6-8,10-13,15-16,18-21H,1,3-5H2,(H,17,22)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1", "smiles": "OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCNC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3223016, "pref_name": "1-(3-CHLOROPROPYL)-2-METHYL-5-NITRO-1H-IMIDAZOLE", "inchikey": "JCQFIQJFPHTLGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10ClN3O2/c1-6-9-5-7(11(12)13)10(6)4-2-3-8/h5H,2-4H2,1H3", "smiles": "Cc1ncc(n1CCCCl)[N+](=O)[O-]"}, {"compound_id": 3243995, "pref_name": "N-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]-L-METHIONINE", "inchikey": "BUBGAUHBELNDEW-SFHVURJKSA-N", "inchi": "InChI=1/C20H21NO4S/c1-26-11-10-18(19(22)23)21-20(24)25-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)", "smiles": "O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCSC"}, {"compound_id": 3437553, "pref_name": "5-((8-(4-TERT-BUTYLPHENYL)OCTYLAMINO)(4-PHENOXYPHENYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "RXSMFPPGJAUPKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H46N2O5/c1-36(2,3)28-20-18-27(19-21-28)15-11-8-6-7-9-14-26-38-33(32-34(40)43-37(4,5)44-35(32)41)39-29-22-24-31(25-23-29)42-30-16-12-10-13-17-30/h10,12-13,16-25,38-39H,6-9,11,14-15,26H2,1-5H3", "smiles": "CC(C)(C)c1ccc(CCCCCCCCNC(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(Oc4ccccc4)cc3)cc1"}, {"compound_id": 3442545, "pref_name": "3-(2,4-DIMETHOXY-PHENYL)-5-PHENYL-4,5-DIHYDRO-ISOXAZOLE-4-CARBOXYLIC ACID METHYL ESTER", "inchikey": "VBSRTGBVHNCLFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO5/c1-22-13-9-10-14(15(11-13)23-2)17-16(19(21)24-3)18(25-20-17)12-7-5-4-6-8-12/h4-11,16,18H,1-3H3", "smiles": "COC(=O)C1C(ON=C1c2ccc(OC)cc2OC)c3ccccc3"}, {"compound_id": 3199528, "pref_name": "6,10-DIMETHYLUNDEC-10-EN-2-ONE", "inchikey": "CGOWGZULHZMBBC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h12H,1,5-10H2,2-4H3", "smiles": "O=C(C)CCCC(C)CCCC(=C)C"}, {"compound_id": 3448183, "pref_name": "4-CHLORO-N-(4-ETHYLBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "CIOAIPGEECLZEI-IZZDOVSWSA-N", "inchi": "InChI=1S/C18H26ClNO/c1-5-16-7-9-17(10-8-16)13-20(12-14(2)3)18(21)11-6-15(4)19/h6-11,14-15H,5,12-13H2,1-4H3/b11-6+", "smiles": "CCc1ccc(CN(CC(C)C)C(=O)\\C=C\\C(C)Cl)cc1"}, {"compound_id": 3441098, "pref_name": "5-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)-2-(TRIFLUOROMETHYL)PYRIDINE", "inchikey": "FWUHUCHVWBXDIA-JXMROGBWSA-N", "inchi": "InChI=1S/C11H11F3N4O2/c12-11(13,14)9-2-1-8(5-16-9)6-17-4-3-15-10(17)7-18(19)20/h1-2,5,7,15H,3-4,6H2/b10-7+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccc(nc2)C(F)(F)F"}, {"compound_id": 3218315, "pref_name": "TEMOCAPRIL", "inchikey": "FIQOFIRCTOWDOW-BJLQDIEVSA-N", "inchi": "InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O"}, {"compound_id": 3207047, "pref_name": "N-[(DIMETHYLAMINO)PROPYL]METHACRYLAMIDE", "inchikey": "RIDZYAFATUPRFW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18N2O/c1-6-8(11(4)5)10-9(12)7(2)3/h8H,2,6H2,1,3-5H3,(H,10,12)", "smiles": "O=C(NC(N(C)C)CC)C(=C)C"}, {"compound_id": 3449326, "pref_name": "2-(5-CHLOROTHIOPHEN-3-YL)ETHYL 2,2-DICHLORO-1-ETHYL-3-METHYLCYCLOPROPANECARBOXYLATE", "inchikey": "OKXYEHAFIJMPME-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl3O2S/c1-3-12(8(2)13(12,15)16)11(17)18-5-4-9-6-10(14)19-7-9/h6-8H,3-5H2,1-2H3", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)OCCc2csc(Cl)c2"}, {"compound_id": 3216229, "pref_name": "LAURYL ACRYLATE", "inchikey": "PBOSTUDLECTMNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4H,2-3,5-14H2,1H3", "smiles": "CCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3215082, "pref_name": "11A-HYDROXYANDROSTA-1,4-DIENE-3,17-DIONE", "inchikey": "ZHOLUHXKCIXGSR-GBHAUCNQSA-N", "inchi": "InChI=1/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CCC(=O)C4(C)CC(O)C32)C"}, {"compound_id": 3209826, "pref_name": "ACETAMIDE, N-[7-HYDROXY-8-[[2-HYDROXY-5-[(METHYLAMINO)SULFONYL]PHENYL]AZO]-1-NAPHTHALENYL]-", "inchikey": "IUSNKBQUMJMAPR-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N4O5S/c1-11(24)21-14-5-3-4-12-6-8-17(26)19(18(12)14)23-22-15-10-13(7-9-16(15)25)29(27,28)20-2/h3-10,20,25-26H,1-2H3,(H,21,24)", "smiles": "O=C(NC=1C=CC=C2C=CC(O)=C(N=NC3=CC(=CC=C3O)S(=O)(=O)NC)C21)C"}, {"compound_id": 3200390, "pref_name": "2-PROPENOIC ACID, 3-[(2,4-DICHLOROPHENYL)AMINO]-3-[2-(2,4,6-TRICHLOROPHENYL)HYDRAZINO]-, ETHYL ESTER", "inchikey": "XAGJZZOIBJUNOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl5N3O2/c1-2-27-16(26)8-15(23-14-4-3-9(18)5-11(14)20)24-25-17-12(21)6-10(19)7-13(17)22/h3-8,23-25H,2H2,1H3/b15-8-", "smiles": "CCOC(=O)/C=C(NNc1c(Cl)cc(Cl)cc1Cl)/Nc1ccc(Cl)cc1Cl"}, {"compound_id": 3199477, "pref_name": "1,2-DIETHYLHYDRAZINE", "inchikey": "YCBOYOYVDOUXLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3", "smiles": "CCNNCC"}, {"compound_id": 3444235, "pref_name": "4,6-BIS(M-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL O-TOLYLCARBAMODITHIOATE", "inchikey": "CULFFBQUKPDREI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N6S2/c1-16-8-6-11-19(14-16)26-22-29-23(27-20-12-7-9-17(2)15-20)31-24(30-22)33-25(32)28-21-13-5-4-10-18(21)3/h4-15H,1-3H3,(H,28,32)(H2,26,27,29,30,31)", "smiles": "Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc4ccccc4C)n2)c1"}, {"compound_id": 3428154, "pref_name": "N-[2-HYDROXY-5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-METHANESULFONAMIDE ", "inchikey": "RMRXQQJMELOBDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O3S/c1-21(19,20)17-14-11-4-2-3-10(12-7-15-8-16-12)9(11)5-6-13(14)18/h5-8,10,17-18H,2-4H2,1H3,(H,15,16)", "smiles": "CS(=O)(=O)Nc1c(O)ccc2C(CCCc12)c3c[nH]cn3"}, {"compound_id": 3228355, "pref_name": "N(8)-ACETYLSPERMIDINE", "inchikey": "FONIWJIDLJEJTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)", "smiles": "CC(=O)NCCCCNCCCN"}, {"compound_id": 3198031, "pref_name": "(1S,4R,6R,7R)-(4-NITROPHENYLMETHYL)3-METHYLENE-1-OXO-7-PHENYLACETAMIDO-CEPHAM-4-CARBOXYLATE", "inchikey": "GFXMMQGKVWXAND-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O7S/c1-14-13-34(32)22-19(24-18(27)11-15-5-3-2-4-6-15)21(28)25(22)20(14)23(29)33-12-16-7-9-17(10-8-16)26(30)31/h2-10,19-20,22H,1,11-13H2,(H,24,27)", "smiles": "[O-][N+](=O)c1ccc(COC(=O)C2N3C(C(NC(=O)Cc4ccccc4)C3=O)S(=O)CC2=C)cc1"}, {"compound_id": 3262281, "pref_name": "3-FLUOROANISOLE", "inchikey": "MFJNOXOAIFNSBX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7FO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3", "smiles": "FC1=CC=CC(OC)=C1"}, {"compound_id": 3196653, "pref_name": "11\u0392,13-DIHYDROLACTUCIN", "inchikey": "ZHZZKRDEPZMPLJ-WLVQVHLUSA-N", "inchi": "InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1", "smiles": "C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)O"}, {"compound_id": 3447583, "pref_name": "4-FLUORO-2-(7-FLUORO-4-(3-IODOPROP-2-YNYL)-2-METHYL-3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "DXDGLUMAYKBPIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11F2IN2O4/c1-10-18(26)24(7-3-6-23)15-9-14(13(22)8-16(15)29-10)25-19(27)11-4-2-5-12(21)17(11)20(25)28/h2,4-5,8-10H,7H2,1H3", "smiles": "CC1Oc2cc(F)c(cc2N(CC#CI)C1=O)N3C(=O)c4cccc(F)c4C3=O"}, {"compound_id": 3194298, "pref_name": "2,4-DIMETHYLPENTAN-2-OL", "inchikey": "FMLSQAUAAGVTJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-6(2)5-7(3,4)8/h6,8H,5H2,1-4H3", "smiles": "CC(C)CC(C)(C)O"}, {"compound_id": 2128704, "pref_name": "WATER", "inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N", "inchi": "InChI=1S/H2O/h1H2", "smiles": "O"}, {"compound_id": 3241971, "pref_name": "1-ACETYLPYRROLIDINE-2-ETHANOL", "inchikey": "YFIUCVYOKJUGSF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO2/c1-7(11)9-5-2-3-8(9)4-6-10/h8,10H,2-6H2,1H3", "smiles": "O=C(N1CCCC1CCO)C"}, {"compound_id": 3235777, "pref_name": "3,9-DICYCLOHEX-3-ENYL-2,4,8,10-TETRAOXASPIRO[5.5]UNDECANE", "inchikey": "WKTJXDHLMJKSGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O4/c1-3-7-15(8-4-1)17-20-11-19(12-21-17)13-22-18(23-14-19)16-9-5-2-6-10-16/h1-3,5,15-18H,4,6-14H2", "smiles": "C1CC(CC=C1)C2OCC3(CO2)COC(OC3)C4CCC=CC4"}, {"compound_id": 3428361, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-BUTYL-2,5-DIOXO-3-(2-(THIOPHEN-2-YL)ETHYL)IMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "VSMGOFRCGPPMFC-XHPQRKPJSA-N", "inchi": "InChI=1S/C30H36N4O4S/c1-4-6-10-27-31-20-24(34(27)21-22-11-13-23(14-12-22)29(36)38-3)19-26-28(35)33(16-7-5-2)30(37)32(26)17-15-25-9-8-18-39-25/h8-9,11-14,18-20H,4-7,10,15-17,21H2,1-3H3/b26-19-", "smiles": "CCCCN1C(=O)N(CCc2cccs2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3449271, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-METHYL-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "QFAGZGGGERCMRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F2NO/c1-16(11-6-3-2-4-7-11)10-20-15(19-16)14-12(17)8-5-9-13(14)18/h2-9H,10H2,1H3", "smiles": "CC1(COC(=N1)c2c(F)cccc2F)c3ccccc3"}, {"compound_id": 3238756, "pref_name": "COFISATIN", "inchikey": "LKJGKLIBASNLKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C68H79NO11/c1-37(47-21-23-50-61-52(35-57(74)66(47,50)5)64(3)29-27-43(70)31-41(64)33-55(61)72)11-25-59(76)79-45-17-13-39(14-18-45)68(49-9-7-8-10-54(49)69-63(68)78)40-15-19-46(20-16-40)80-60(77)26-12-38(2)48-22-24-51-62-53(36-58(75)67(48,51)6)65(4)30-28-44(71)32-42(65)34-56(62)73/h7-10,13-20,37-38,41-42,47-48,50-53,61-62H,11-12,21-36H2,1-6H3,(H,69,78)", "smiles": "CC(CCC(=O)Oc1ccc(cc1)C2(C(=O)Nc3ccccc23)c4ccc(OC(=O)CCC(C)C5CCC6C7C(CC(=O)C56C)C8(C)CCC(=O)CC8CC7=O)cc4)C9CCC%10C%11C(CC(=O)C9%10C)C%12(C)CCC(=O)CC%12CC%11=O"}, {"compound_id": 3460488, "pref_name": "4-METHYL-2,3-DIHYDROFURO[2,3-B]QUINOLIN-8-OL", "inchikey": "OTHICFLPONHYRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-7-8-3-2-4-10(14)11(8)13-12-9(7)5-6-15-12/h2-4,14H,5-6H2,1H3", "smiles": "Cc1c2CCOc2nc3c(O)cccc13"}, {"compound_id": 3255520, "pref_name": "TETRA POTASSIUM 5,5'-[ETHANE-1,2-DIYLBIS[THIO-1,3,4-THIADIAZOLE-5,2-DIYLDIAZENE-2,1-DIYL(5-AMINO-3-TERT-BUYL-1H-PYRAZOLE-4,1-DIYL)]}DIISOPHTHALATE", "inchikey": "NAFZNOIBTMNQPS-UHFFFAOYSA-J", "inchi": "InChI=1S/C36H36N14O8S4/c1-35(2,3)23-21(25(37)49(47-23)19-11-15(27(51)52)9-16(12-19)28(53)54)39-41-31-43-45-33(61-31)59-7-8-60-34-46-44-32(62-34)42-40-22-24(36(4,5)6)48-50(26(22)38)20-13-17(29(55)56)10-18(14-20)30(57)58/h9-14H,7-8,37-38H2,1-6H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)/p-4", "smiles": "C(Sc1nnc(s1)N=Nc1c(C(C)(C)C)nn(c1N)c1cc(C(=O)[O-])cc(C(=O)[O-])c1)CSc1nnc(s1)N=Nc1c(C(C)(C)C)nn(c1N)c1cc(C(=O)[O-])cc(C(=O)[O-])c1"}, {"compound_id": 3444838, "pref_name": "2-(4-(2,3-BIS(4-METHOXYPHENYL)-3-OXOPROP-1-ENYL)PHENOXY)-N-BUTYLACETAMIDE", "inchikey": "LJEVBKNPKTZNPL-ZXVVBBHZSA-N", "inchi": "InChI=1S/C29H31NO5/c1-4-5-18-30-28(31)20-35-26-12-6-21(7-13-26)19-27(22-8-14-24(33-2)15-9-22)29(32)23-10-16-25(34-3)17-11-23/h6-17,19H,4-5,18,20H2,1-3H3,(H,30,31)/b27-19+", "smiles": "CCCCNC(=O)COc1ccc(\\C=C(\\C(=O)c2ccc(OC)cc2)/c3ccc(OC)cc3)cc1"}, {"compound_id": 3230866, "pref_name": "(R)-3-[(1-METHYLPYRROLIDIN-2-YL)METHYL]-5-[2-(PHENYLSULFONYL)ETHENYL]-1H-INDOLE", "inchikey": "MJICWWOZPCLNBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-11,13-14,16,19,23H,5-6,12,15H2,1H3", "smiles": "CN1CCCC1Cc1c[nH]c2ccc(C=CS(=O)(=O)c3ccccc3)cc12"}, {"compound_id": 3432436, "pref_name": "3-BENZYLIDENYL-2,3-DIHYDRO-4H-1-BENZOPYRAN-4-ONE ", "inchikey": "TXRPREROCFYGHX-JLHYYAGUSA-N", "inchi": "InChI=1S/C16H12O2/c17-16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16/h1-10H,11H2/b13-10+", "smiles": "O=C1\\C(=C\\c2ccccc2)\\COc3ccccc13"}, {"compound_id": 3435934, "pref_name": "N,N'-(BUTANE-1,4-DIYL)DIETHANESULFONAMIDE", "inchikey": "KICBABORNLFJOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2O4S2/c1-3-15(11,12)9-7-5-6-8-10-16(13,14)4-2/h9-10H,3-8H2,1-2H3", "smiles": "CCS(=O)(=O)NCCCCNS(=O)(=O)CC"}, {"compound_id": 3246687, "pref_name": "4-(4-BROMOPHENYL)PIPERIDIN-4-OL", "inchikey": "QNLXJYQUWCNYBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2", "smiles": "OC1(CC[NH2+]CC1)c1ccc(Br)cc1"}, {"compound_id": 3196024, "pref_name": "BIS[2-HYDROXY-3-[4-[1-[4-[2-HYDROXY-3-[(1-OXOALLYLOXY]PROPOXY]PHENYL]ISOPROPYL]PHENOXY]PROPYL] ADIPATE", "inchikey": "CRSDIJCTUSMXNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H66O16/c1-7-49(59)67-33-41(55)29-63-45-21-13-37(14-22-45)53(3,4)39-17-25-47(26-18-39)65-31-43(57)35-69-51(61)11-9-10-12-52(62)70-36-44(58)32-66-48-27-19-40(20-28-48)54(5,6)38-15-23-46(24-16-38)64-30-42(56)34-68-50(60)8-2/h7-8,13-28,41-44,55-58H,1-2,9-12,29-36H2,3-6H3", "smiles": "CC(C)(c1ccc(OCC(O)COC(=O)CCCCC(=O)OCC(O)COc2ccc(cc2)C(C)(C)c3ccc(OCC(O)COC(=O)C=C)cc3)cc1)c4ccc(OCC(O)COC(=O)C=C)cc4"}, {"compound_id": 3455528, "pref_name": "3-(4-(3-METHOXYBENZYLIDENE)-3,4-DIHYDRO-2H-PYRROL-5-YL)PYRIDINE", "inchikey": "ZXSRHWVTDVMLBX-GXDHUFHOSA-N", "inchi": "InChI=1S/C17H16N2O/c1-20-16-6-2-4-13(11-16)10-14-7-9-19-17(14)15-5-3-8-18-12-15/h2-6,8,10-12H,7,9H2,1H3/b14-10+", "smiles": "COc1cccc(\\C=C\\2/CCN=C2c3cccnc3)c1"}, {"compound_id": 3207995, "pref_name": "1-((4-(M-TOLYL)-4-PIPERIDYL)CARBONYL)PYRROLIDINE", "inchikey": "IXSJBJNKASGMLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O/c1-14-5-4-6-15(13-14)17(7-9-18-10-8-17)16(20)19-11-2-3-12-19/h4-6,13,18H,2-3,7-12H2,1H3", "smiles": "Cc1cccc(c1)C1(CCNCC1)C(=O)N1CCCC1"}, {"compound_id": 3243279, "pref_name": "2-{[3,3-BIS(3-TERT-BUTYL-4-HYDROXYPHENYL)BUTANOYL]OXY}ETHYL 3-(3-TERT-BUTYL-4-HYDROXY-5-METHYLPHENYL)-3-(3-TERT-BUTYL-4-HYDROXYPHENYL)BUTANOATE", "inchikey": "RMTSEIXJXOIOOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H68O8/c1-31-24-35(28-39(45(31)57)49(11,12)13)51(15,34-18-21-42(54)38(27-34)48(8,9)10)30-44(56)59-23-22-58-43(55)29-50(14,32-16-19-40(52)36(25-32)46(2,3)4)33-17-20-41(53)37(26-33)47(5,6)7/h16-21,24-28,52-54,57H,22-23,29-30H2,1-15H3", "smiles": "CC1=C(O)C(=CC(=C1)C(C)(CC(=O)OCCOC(=O)CC(C)(C1=CC(=C(O)C=C1)C(C)(C)C)C1=CC(=C(O)C=C1)C(C)(C)C)C1=CC(=C(O)C=C1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3456403, "pref_name": "SALANNOLIDE", "inchikey": "FVEVYGNIVRCALL-HTFNIQLJSA-N", "inchi": "InChI=1S/C34H44O11/c1-9-15(2)30(38)44-23-13-22(42-17(4)35)32(5)14-41-27-28(32)33(23,6)21(12-24(36)40-8)34(7)26-16(3)18(10-20(26)43-29(27)34)19-11-25(37)45-31(19)39/h9,11,18,20-23,25,27-29,37H,10,12-14H2,1-8H3/b15-9+/t18-,20-,21-,22-,23+,25?,27-,28+,29-,32-,33+,34-/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@@]2(C)[C@H](C[C@@H](OC(=O)C)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@H](C(=C5[C@@]14C)C)C6=CC(O)OC6=O)[C@H]23)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3445331, "pref_name": "ETHYL 4-(2-(PYRIDIN-3-YLMETHYLAMINO)ETHOXY)BENZOFURAN-2-CARBOXYLATE", "inchikey": "AXZHOSMQXDTKHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4/c1-2-23-19(22)18-11-15-16(6-3-7-17(15)25-18)24-10-9-21-13-14-5-4-8-20-12-14/h3-8,11-12,21H,2,9-10,13H2,1H3", "smiles": "CCOC(=O)c1oc2cccc(OCCNCc3cccnc3)c2c1"}, {"compound_id": 3229398, "pref_name": "N,N'-BIS(1-METHYLPROPYLIDENE)-4-METHYLCYCLOHEXANE-1,3-DIAMINE", "inchikey": "YIVCBTFDBCYFIL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28N2/c1-6-12(4)16-14-9-8-11(3)15(10-14)17-13(5)7-2/h11,14-15H,6-10H2,1-5H3", "smiles": "N(=C(C)CC)C1CCC(C)C(N=C(C)CC)C1"}, {"compound_id": 3199104, "pref_name": "[[1-HYDROXY-6-[[[[5-HYDROXY-6-[(2-METHYL-4-SULPHOPHENYL)AZO]-7-SULPHO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-SULPHO-2-NAPHTHYL]AZO]BENZOIC ACID", "inchikey": "UXWUSTFFYUGNTP-UHFFFAOYSA-N", "inchi": "InChI=1/C35H26N6O14S3/c1-17-12-22(56(47,48)49)8-11-26(17)38-40-30-28(57(50,51)52)15-18-13-20(6-9-23(18)32(30)42)36-35(46)37-21-7-10-24-19(14-21)16-29(58(53,54)55)31(33(24)43)41-39-27-5-3-2-4-25(27)34(44)45/h2-16,42-43H,1H3,(H,44,45)(H2,36,37,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)", "smiles": "O=C(O)C=1C=CC=CC1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)O)NC(=O)NC=4C=CC5=C(O)C(N=NC6=CC=C(C=C6C)S(=O)(=O)O)=C(C=C5C4)S(=O)(=O)O"}, {"compound_id": 3430418, "pref_name": "COCSULINE", "inchikey": "GOYCVNCWKXBQBF-SVBPBHIXSA-N", "inchi": "InChI=1S/C35H34N2O5/c1-36-12-10-22-17-30-31-19-25(22)26(36)15-21-6-9-28(38)29(16-21)40-24-7-4-20(5-8-24)14-27-33-23(11-13-37(27)2)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,38H,10-15H2,1-3H3/t26-,27-/m0/s1", "smiles": "COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@@H]6N(C)CCc7cc8Oc1c(Oc8cc67)c23)ccc5O)cc4"}, {"compound_id": 2125591, "pref_name": "VENLAFAXINE HYDROCHLORIDE", "inchikey": "QYRYFNHXARDNFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H", "smiles": "COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl"}, {"compound_id": 3223501, "pref_name": "ETHYL (Z)-HEPT-4-ENOATE", "inchikey": "GITGIBUELGTBSG-WAYWQWQTSA-N", "inchi": "InChI=1/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3", "smiles": "CCOC(=O)CCC=C/CC"}, {"compound_id": 3230864, "pref_name": "ETHYL BROMOACETATE", "inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3", "smiles": "CCOC(=O)CBr"}, {"compound_id": 3231009, "pref_name": "PIRINIXIC ACID", "inchikey": "SZRPDCCEHVWOJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)", "smiles": "CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C"}, {"compound_id": 3453219, "pref_name": "5-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)-4-(4-CHLOROPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL", "inchikey": "SPWRVRMNEJNHOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15ClN6S2/c23-16-11-13-18(14-12-16)29-20(30)25-27-22(29)31-21-26-24-19(15-7-3-1-4-8-15)28(21)17-9-5-2-6-10-17/h1-14H,(H,25,30)", "smiles": "Sc1nnc(Sc2nnc(c3ccccc3)n2c4ccccc4)n1c5ccc(Cl)cc5"}, {"compound_id": 3459208, "pref_name": "3A,4,9,9A-TETRAHYDRO-2-(PHENYL METHYL)-4,9-[1',2']-BENZENO-1H-BENZ-[F]-ISOINDOLE-1,3-(2H)-DIONE", "inchikey": "XLSPCMINOPMHGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19NO2/c27-24-22-20-16-10-4-5-11-17(16)21(19-13-7-6-12-18(19)20)23(22)25(28)26(24)14-15-8-2-1-3-9-15/h1-13,20-23H,14H2", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1Cc6ccccc6"}, {"compound_id": 3434717, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-PHENYLETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "ODDXSEJZRGGRII-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN4O2S/c1-13(2)24-21(28)20(16-8-6-5-7-9-16)27(17-11-10-14(3)18(23)12-17)22(29)19-15(4)30-26-25-19/h5-13,20H,1-4H3,(H,24,28)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccccc3"}, {"compound_id": 2319506, "pref_name": "AZD-8835", "inchikey": "ZGRDYKFVDCFJCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24)", "smiles": "CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1"}, {"compound_id": 3214897, "pref_name": "2-ETHYLHEXANOIC ACID", "inchikey": "OBETXYAYXDNJHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)", "smiles": "O=C(O)C(CCCC)CC"}, {"compound_id": 3429184, "pref_name": "(E)-1-(4'-METHOXYPHENYL)-3-(3'',4'',5''-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "XJYIPYGBDWACTE-BJMVGYQFSA-N", "inchi": "InChI=1S/C19H20O5/c1-21-15-8-6-14(7-9-15)16(20)10-5-13-11-17(22-2)19(24-4)18(12-13)23-3/h5-12H,1-4H3/b10-5+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2cc(OC)c(OC)c(OC)c2"}, {"compound_id": 3235272, "pref_name": "3,3-BIS(4-HYDROXYPHENYL)PENTANE", "inchikey": "RKSBPFMNOJWYSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O2/c1-3-17(4-2,13-5-9-15(18)10-6-13)14-7-11-16(19)12-8-14/h5-12,18-19H,3-4H2,1-2H3", "smiles": "CCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3224611, "pref_name": "4-{2-[4-(4-AMINOPHENOXY)PHENYL]-2-PROPANYL}PHENOL", "inchikey": "QGBHQEBQOHITDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO2/c1-21(2,15-3-9-18(23)10-4-15)16-5-11-19(12-6-16)24-20-13-7-17(22)8-14-20/h3-14,23H,22H2,1-2H3", "smiles": "CC(C)(c1ccc(O)cc1)c1ccc(Oc2ccc(N)cc2)cc1"}, {"compound_id": 3198283, "pref_name": "1,4-DIHYDROXYANTHRACENE-9,10-DIONE", "inchikey": "GUEIZVNYDFNHJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H", "smiles": "Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3231995, "pref_name": "REBAUDIOSIDE E", "inchikey": "RLLCWNUIHGPAJY-SFUUMPFESA-N", "inchi": "InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1", "smiles": "C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O"}, {"compound_id": 3447910, "pref_name": "2-(BENZO[D]THIAZOL-2-YL)BENZO[D]OXAZOLE", "inchikey": "YANNNZRJLNEYKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2OS/c1-3-7-11-9(5-1)15-13(17-11)14-16-10-6-2-4-8-12(10)18-14/h1-8H", "smiles": "o1c(nc2ccccc12)c3nc4ccccc4s3"}, {"compound_id": 3441676, "pref_name": "CARBAMIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,CYCLOHEXYL ESTER", "inchikey": "PTJWGNADUMUEMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O3S/c14-9(8-6-17-13-12-8)11-10(15)16-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,14,15)", "smiles": "O=C(NC(=O)c1csnn1)OC2CCCCC2"}, {"compound_id": 3251119, "pref_name": "ETHYLENEBISBEHENAMIDE", "inchikey": "WNCFYFLYHFIWIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H92N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(49)47-43-44-48-46(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3,(H,47,49)(H,48,50)", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3220593, "pref_name": "2,2'-DIMETHYL-4,4'-BIPYRIDINE", "inchikey": "WSTOEGIEWBZMLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c1-9-7-11(3-5-13-9)12-4-6-14-10(2)8-12/h3-8H,1-2H3", "smiles": "Cc1cc(ccn1)c1cc(C)ncc1"}, {"compound_id": 3233135, "pref_name": "1-(4-CHLOROPHENYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOHYDRAZIDE", "inchikey": "XAUUHCLUKWEZCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClF3N4O/c12-6-1-3-7(4-2-6)19-9(11(13,14)15)8(5-17-19)10(20)18-16/h1-5H,16H2,(H,18,20)", "smiles": "C1=CC(=CC=C1N2C(=C(C=N2)C(=O)NN)C(F)(F)F)Cl"}, {"compound_id": 3451953, "pref_name": "N2-(4-(BENZO[D]OXAZOL-2-YL)PHENYL)-N4-BENZYL-6-CHLORO-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "PQQPQPYCQSKFJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17ClN6O/c24-21-28-22(25-14-15-6-2-1-3-7-15)30-23(29-21)26-17-12-10-16(11-13-17)20-27-18-8-4-5-9-19(18)31-20/h1-13H,14H2,(H2,25,26,28,29,30)", "smiles": "Clc1nc(NCc2ccccc2)nc(Nc3ccc(cc3)c4oc5ccccc5n4)n1"}, {"compound_id": 3198391, "pref_name": "BENZOIC ACID, PENTADECYL ESTER", "inchikey": "OBFVUHBJCUHVPI-UHFFFAOYSA-N", "smiles": "O=C(OCCCCCCCCCCCCCCC)C1=CC=CC=C1"}, {"compound_id": 2123674, "pref_name": "DEXTROTHYROXINE SODIUM", "inchikey": "ANMYAHDLKVNJJO-CURYUGHLSA-M", "inchi": "InChI=1S/C15H11I4NO4.Na.H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;1H2/q;+1;/p-1/t12-;;/m1../s1", "smiles": "N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+]"}, {"compound_id": 2322026, "pref_name": "PRAJMALIUM", "inchikey": "UAUHEPXILIZYCU-GSPNQRMKSA-N", "inchi": "InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/t13-,14-,17-,18-,19+,20-,21+,22+,23+,25?/m0/s1", "smiles": "CCC[N+]12[C@H](O)[C@@H](CC)[C@@H]3C[C@H]1[C@@H]1N(C)c4ccccc4[C@]14C[C@H]2[C@@H]3[C@H]4O"}, {"compound_id": 3430287, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[4,3-C]PYRIDIN-4-YL)PHENYL)-3-(3-CHLOROPHENYL)UREA", "inchikey": "LQMRUEJGBJTXNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN6O/c20-12-2-1-3-14(10-12)24-19(27)23-13-6-4-11(5-7-13)17-16-15(8-9-22-17)25-26-18(16)21/h1-10H,(H3,21,25,26)(H2,23,24,27)", "smiles": "Nc1n[nH]c2ccnc(c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12"}, {"compound_id": 3431638, "pref_name": "3-{[4'-AMINO-5'-(3''4'',5''-TRIMETHOXYBENZYL)PYRIMIDIN-2'-YL]}IMINO}-5-CHLORO-L-[(DIETHYLAMINO)METHYI]-L,3-DIHYDRO-2H-INDOL-2-ONE ", "inchikey": "BPVKAPSAYKXYCG-SXBRIOAWSA-N", "inchi": "InChI=1S/C27H31ClN6O4/c1-6-33(7-2)15-34-20-9-8-18(28)13-19(20)23(26(34)35)31-27-30-14-17(25(29)32-27)10-16-11-21(36-3)24(38-5)22(12-16)37-4/h8-9,11-14H,6-7,10,15H2,1-5H3,(H2,29,30,32)/b31-23-", "smiles": "CCN(CC)CN1C(=O)\\C(=N/c2ncc(Cc3cc(OC)c(OC)c(OC)c3)c(N)n2)\\c4cc(Cl)ccc14"}, {"compound_id": 3239703, "pref_name": "N6-(1-OXOOCTADECYL)-L-LYSINE", "inchikey": "PQOQDGZTLPYXJD-QFIPXVFZSA-N", "inchi": "InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-21-18-17-19-22(25)24(28)29/h22H,2-21,25H2,1H3,(H,26,27)(H,28,29)/t22-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O"}, {"compound_id": 3234090, "pref_name": "DECYL 2-NITROBENZOATE", "inchikey": "SJJAUALFDHHSCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-8-11-14-22-17(19)15-12-9-10-13-16(15)18(20)21/h9-10,12-13H,2-8,11,14H2,1H3", "smiles": "CCCCCCCCCCOC(=O)c1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3440729, "pref_name": "METHYL 2-(2-((3-(5-CHLORO-2-HYDROXYPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "ULIZPLMSXLIHIW-QGOAFFKASA-N", "inchi": "InChI=1S/C22H21ClN2O5/c1-25-21(11-19(24-25)17-10-15(23)8-9-20(17)26)30-12-14-6-4-5-7-16(14)18(13-28-2)22(27)29-3/h4-11,13,26H,12H2,1-3H3/b18-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3cc(Cl)ccc3O"}, {"compound_id": 3244068, "pref_name": "CHOLINE STEARATE", "inchikey": "SGFBLYBOTWZDDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h5-22H2,1-4H3/q+1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C"}, {"compound_id": 3446536, "pref_name": "3-CHLORO-N-(2,6-DINITRO-3-THIOCYANATO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "OCRXGLLVPKWKLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4ClF6N5O4S/c15-7-1-5(13(16,17)18)3-23-12(7)24-9-8(25(27)28)2-6(14(19,20)21)11(31-4-22)10(9)26(29)30/h1-3H,(H,23,24)", "smiles": "[O-][N+](=O)c1cc(c(SC#N)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3236983, "pref_name": "2-(3-CYCLOHEXENE-1-YL)ETHYL ACETATE", "inchikey": "HEYMGGRGEJTPBD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-3,10H,4-8H2,1H3", "smiles": "O=C(OCCC1CC=CCC1)C"}, {"compound_id": 3227478, "pref_name": "2,6-DIAMINOPYRIDINE", "inchikey": "VHNQIURBCCNWDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3/c6-4-2-1-3-5(7)8-4/h1-3H,(H4,6,7,8)", "smiles": "Nc1cccc(N)n1"}, {"compound_id": 3448083, "pref_name": "4,4'-OXYBIS(NITROBENZENE)", "inchikey": "MWAGUKZCDDRDCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H", "smiles": "[O-][N+](=O)c1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3235526, "pref_name": "2,6-DIMETHYLCYCLOHEXAN-1-OL", "inchikey": "MOISVRZIQDQVPF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-6-4-3-5-7(2)8(6)9/h6-9H,3-5H2,1-2H3", "smiles": "OC1C(C)CCCC1C"}, {"compound_id": 3260789, "pref_name": "BENZOIC ACID, 2-[(1-OXOPROPYL)AMINO]-, METHYL ESTER", "inchikey": "VGXVLVNJSSONHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-3-10(13)12-9-7-5-4-6-8(9)11(14)15-2/h4-7H,3H2,1-2H3,(H,12,13)", "smiles": "CCC(=O)Nc1ccccc1C(=O)OC"}, {"compound_id": 3200762, "pref_name": "2,2-DIMETHYLPENT-4-ENAL", "inchikey": "DXSDIWHOOOBQTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3", "smiles": "CC(C)(CC=C)C=O"}, {"compound_id": 3237963, "pref_name": "4-HYDROXY-7-[[[[5-HYDROXY-6-(PHENYLAZO)-7-SULPHO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-2-[(7-SULPHO-2-NAPHTHYL)AZO]NAPHTHALENESULPHONIC ACID", "inchikey": "LDKLPAISLIHHTB-UHFFFAOYSA-N", "inchi": "InChI=1/C37H26N6O12S3/c44-32-19-31(42-41-26-8-6-20-7-11-27(56(47,48)49)16-21(20)14-26)36(58(53,54)55)30-18-25(10-13-29(30)32)39-37(46)38-24-9-12-28-22(15-24)17-33(57(50,51)52)34(35(28)45)43-40-23-4-2-1-3-5-23/h1-19,44-45H,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)", "smiles": "O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3)C2O)S(=O)(=O)O)NC4=CC=C5C(O)=CC(N=NC=6C=CC7=CC=C(C=C7C6)S(=O)(=O)O)=C(C5=C4)S(=O)(=O)O"}, {"compound_id": 3209034, "pref_name": "P-ANISIC ANHYDRIDE", "inchikey": "YGMHIBLUWGDWKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O5/c1-19-13-7-3-11(4-8-13)15(17)21-16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)C(=O)OC(=O)c1ccc(OC)cc1"}, {"compound_id": 3234998, "pref_name": "SULPHONYL DIISOCYANATE", "inchikey": "BUXTXUBQAKIQKS-UHFFFAOYSA-N", "inchi": "InChI=1/C2N2O4S/c5-1-3-9(7,8)4-2-6", "smiles": "O=C=NS(=O)(=O)N=C=O"}, {"compound_id": 3220629, "pref_name": "1,5-DIHYDROPYRIMIDO(5,4-D)PYRIMIDINE-2,4,6,8(3H,7H)TETRONE", "inchikey": "ZEKJTVBUDUYZOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N4O4/c11-3-1-2(8-6(14)9-3)4(12)10-5(13)7-1/h(H2,7,10,12,13)(H2,8,9,11,14)", "smiles": "O=c1[nH]c(=O)c2c([nH]1)c(=O)[nH]c(=O)[nH]2"}, {"compound_id": 2123993, "pref_name": "FINASTERIDE", "inchikey": "DBEPLOCGEIEOCV-WSBQPABSSA-N", "inchi": "InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1", "smiles": "CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3243849, "pref_name": "O-METHYL-N,N'-DIISOPROPYLISOUREA", "inchikey": "PUVRRPLSJKDMKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2O/c1-6(2)9-8(11-5)10-7(3)4/h6-7H,1-5H3,(H,9,10)", "smiles": "COC(=NC(C)C)NC(C)C"}, {"compound_id": 3251444, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONO[3-[3-[[(2Z)-3-CARBOXY-1-OXO-2-PROPENYL]OXY]-2,2-DIMETHYL-1-OXOPROPOXY]-2,2-DIMETHYLPROPYL] ESTER", "inchikey": "HJYGBXXJBRVGTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O10/c1-17(2,9-26-14(23)7-5-12(19)20)10-28-16(25)18(3,4)11-27-15(24)8-6-13(21)22/h5-8H,9-11H2,1-4H3,(H,19,20)(H,21,22)", "smiles": "CC(C)(COC(=O)/C=CC(=O)O)COC(=O)C(C)(C)COC(=O)/C=C/C(=O)O"}, {"compound_id": 3437421, "pref_name": "3-ETHYL-6-(3-(4-CHLOROPHENYL)-1H-PYRAZOL-4-YL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "CAZVQWXFGGVECM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN6S/c1-2-11-17-19-14-21(11)20-13(22-14)10-7-16-18-12(10)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H,16,18)", "smiles": "CCc1nnc2sc(nn12)c3c[nH]nc3c4ccc(Cl)cc4"}, {"compound_id": 3199252, "pref_name": "OXYSPARTEINE", "inchikey": "YQMWQSMYVPLYDI-RFQIPJPRSA-N", "inchi": "InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12+,13-,14+/m0/s1", "smiles": "O=C1N2CCCCC2C3CN4CCCCC4C1C3"}, {"compound_id": 3246674, "pref_name": "4-HYDROXY-(S)-TOMOXETINE", "inchikey": "PPXQPRLGNSJNJM-QGZVFWFLSA-N", "inchi": "InChI=1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1", "smiles": "Cc1cc(ccc1O[C@H](CCNC)c1ccccc1)O"}, {"compound_id": 3434738, "pref_name": "2-(8-METHOXY-2,2-DIMETHYL-2H-CHROMEN-6-YL)ETHANOL", "inchikey": "XSEXJCRLMZFKQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O3/c1-14(2)6-4-11-8-10(5-7-15)9-12(16-3)13(11)17-14/h4,6,8-9,15H,5,7H2,1-3H3", "smiles": "COc1cc(CCO)cc2C=CC(C)(C)Oc12"}, {"compound_id": 3234445, "pref_name": "TYROSINE METHYL ESTER", "inchikey": "MWZPENIJLUWBSY-VIFPVBQESA-N", "inchi": "InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1", "smiles": "COC(=O)C(CC1=CC=C(C=C1)O)N"}, {"compound_id": 3428633, "pref_name": "5-(((1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(4-CARBOXY-3,3-DIMETHYLBUTANAMIDO)-5A,5B,8,8,11A-PENTAMETHYL-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHYLAMINO)-3,3-DIMETHYL-5-OXOPENTANOIC ACID ", "inchikey": "SJHBLMBZUPRTEU-XQGDTMAASA-N", "inchi": "InChI=1S/C44H72N2O6/c1-27(2)28-14-19-44(26-45-33(47)22-38(3,4)24-35(49)50)21-20-42(10)29(37(28)44)12-13-31-41(9)17-16-32(40(7,8)30(41)15-18-43(31,42)11)46-34(48)23-39(5,6)25-36(51)52/h28-32,37H,1,12-26H2,2-11H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52)/t28-,29+,30-,31+,32-,37+,41-,42+,43+,44+/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(CNC(=O)CC(C)(C)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](NC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 3244701, "pref_name": "(PERFLUOROOCTANE)-1-CARBALDEHYDLE", "inchikey": "OLALBODTPKELPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9HF17O/c10-2(11,1-27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h1H", "smiles": "O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(C(F)(F)C(F)(F)F)F)F"}, {"compound_id": 3245487, "pref_name": "1,3-BENZODIOXOLE-5-CARBOXYLIC ACID", "inchikey": "VDVJGIYXDVPQLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)", "smiles": "OC(=O)c1cc2c(OCO2)cc1"}, {"compound_id": 3194321, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-(2-OXO-1-IMIDAZOLIDINYL)ETHYL ESTER", "inchikey": "PFPUZMSQZJFLBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3/c1-7(2)8(12)14-6-5-11-4-3-10-9(11)13/h1,3-6H2,2H3,(H,10,13)", "smiles": "CC(=C)C(=O)OCCN1CCNC1=O"}, {"compound_id": 3196100, "pref_name": "OXODIPINE(M1)", "inchikey": "JSUCRNLHBXXKQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO6/c1-5-24-19(22)15-11(3)20-10(2)14(18(21)23-4)16(15)12-7-6-8-13-17(12)26-9-25-13/h6-8H,5,9H2,1-4H3", "smiles": "CCOC(=O)c1c(C)nc(C)c(c1c1cccc2c1OCO2)C(=O)OC"}, {"compound_id": 3248170, "pref_name": "NEOPENTYL(DIALLYL)OXY, TRI(DIOCTYL)PHOSPHATO TITANATE", "inchikey": "HGKWLGMQLBRREH-UHFFFAOYSA-K", "inchi": "InChI=1/C17H37O4P.C16H35O4P.C15H33O4P.C12H21O3.Ti/c1-3-5-7-9-11-13-15-17-21-22(18,19)20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-20(16,17)18-14-12-10-8-6-4-2;1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;/h3-17H2,1-2H3,(H,18,19);3-16H2,1-2H3,(H,17,18);3-15H2,1-2H3,(H,16,17);4-5H,1-2,6-11H2,3H3;/q;;;-1;+4/p-3", "smiles": "C1[O]([Ti+4]2([O-]P(OCCCCCCC)(OCCCCCCCC)=O)([O-]P(OCCCCCCCC)(OCCCCCCCC)=O)([O-]P(OCCCCCCCC)(OCCCCCCCCC)=O)[O-]CC1(C[O]2CC=C)CC)CC=C"}, {"compound_id": 3233489, "pref_name": "1H-IMIDAZOLE, 4,5-DIHYDRO-2-METHYL-", "inchikey": "VWSLLSXLURJCDF-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8N2/c1-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)", "smiles": "N1=C(NCC1)C"}, {"compound_id": 3260202, "pref_name": "MCPA-ISOOCTYL", "inchikey": "PDIYKJRLQHHRAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClO3/c1-13(2)7-5-4-6-10-20-17(19)12-21-16-9-8-15(18)11-14(16)3/h8-9,11,13H,4-7,10,12H2,1-3H3", "smiles": "Cc1cc(ccc1OCC(=O)OCCCCCC(C)C)Cl"}, {"compound_id": 3204317, "pref_name": "ETHANOL, 2-[2-[[4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-1-NAPHTHALENYL]AMINO]ETHOXY]-, ACETATE (ESTER)", "inchikey": "INEGGYCDKNFPJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20BrN5O7/c1-14(29)35-11-10-34-9-8-24-19-6-7-20(17-5-3-2-4-16(17)19)25-26-22-18(23)12-15(27(30)31)13-21(22)28(32)33/h2-7,12-13,24H,8-11H2,1H3/b26-25+", "smiles": "CC(=O)OCCOCCNc1c2ccccc2c(cc1)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3448885, "pref_name": "5-HYDROXYISOZALUZANIN C", "inchikey": "PNMKDWVKEBNNFG-DVONCFAESA-N", "inchi": "InChI=1S/C15H18O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h9-14,16-17H,1-5H2/t9-,10-,11?,12+,13-,14-/m0/s1", "smiles": "O[C@@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC(O)C2=C)C1=C"}, {"compound_id": 3206797, "pref_name": "1H-PYRAZOL-5-AMINE, 3-METHYL-1-(4-METHYLPHENYL)-", "inchikey": "WQUNBEPKWJLYJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3/c1-8-3-5-10(6-4-8)14-11(12)7-9(2)13-14/h3-7H,12H2,1-2H3", "smiles": "Cc1nn(c(N)c1)c1ccc(C)cc1"}, {"compound_id": 3201992, "pref_name": "LAURAMIDOPROPYLAMINE OXIDE", "inchikey": "RFHSGBFHVGQXHD-UHFFFAOYSA-N", "inchi": "InChI=1/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)19(21)16-13-15-18(2)3/h19H,4-16H2,1-3H3", "smiles": "O=C(CCCCCCCCCCC)[NH+]([O-])CCCN(C)C"}, {"compound_id": 3442859, "pref_name": "4-((3-(4-CHLOROPHENYL)-1H-PYRAZOL-4-YL)METHYLENEAMINO)-3-(4-METHYLBENZYLOXY)-1-(MORPHOLINOMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "UGQLAOOSMSTORI-RWPZCVJISA-N", "inchi": "InChI=1S/C25H26ClN7O2S/c1-18-2-4-19(5-3-18)16-35-24-30-32(17-31-10-12-34-13-11-31)25(36)33(24)28-15-21-14-27-29-23(21)20-6-8-22(26)9-7-20/h2-9,14-15H,10-13,16-17H2,1H3,(H,27,29)/b28-15+", "smiles": "Cc1ccc(COC2=NN(CN3CCOCC3)C(=S)N2\\N=C\\c4c[nH]nc4c5ccc(Cl)cc5)cc1"}, {"compound_id": 3237019, "pref_name": "METHYLENE BIS(THIOCYANATE)", "inchikey": "JWZXKXIUSSIAMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2", "smiles": "N#CSCSC#N"}, {"compound_id": 3223112, "pref_name": "AVITRIPTAN", "inchikey": "WRZVGHXUPBWIOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3", "smiles": "CN[S](=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(CC3)c4ncncc4OC)c2c1"}, {"compound_id": 3256881, "pref_name": "VINYLBENZENESULPHONIC ACID", "inchikey": "VMSBGXAJJLPWKV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8O3S/c1-2-7-5-3-4-6-8(7)12(9,10)11/h2-6H,1H2,(H,9,10,11)", "smiles": "O=S(=O)(O)C=1C=CC=CC1C=C"}, {"compound_id": 3441702, "pref_name": "CIS-N-CYCLOHEXYL-4-METHYL-5-(PYRIDIN-4-YL)-2-THIOXOOXAZOLIDINE-3-CARBOXAMIDE", "inchikey": "CFRZLDHKSSBAFL-BXUZGUMPSA-N", "inchi": "InChI=1S/C16H21N3O2S/c1-11-14(12-7-9-17-10-8-12)21-16(22)19(11)15(20)18-13-5-3-2-4-6-13/h7-11,13-14H,2-6H2,1H3,(H,18,20)/t11-,14-/m1/s1", "smiles": "C[C@@H]1[C@@H](OC(=S)N1C(=O)NC2CCCCC2)c3ccncc3"}, {"compound_id": 3260223, "pref_name": "FENTRAZAMIDE", "inchikey": "LLQPHQFNMLZJMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN5O2/c1-2-20(12-8-4-3-5-9-12)15(23)22-16(24)21(18-19-22)14-11-7-6-10-13(14)17/h6-7,10-12H,2-5,8-9H2,1H3", "smiles": "CCN(C1CCCCC1)C(=O)N2C(=O)N(N=N2)C3=CC=CC=C3Cl"}, {"compound_id": 3456914, "pref_name": "(E)-(2-((4-CHLOROPHENOXY)METHYL)PHENYL)(1,3,4-OXADIAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "ZWIOGMZLJAYNPF-LTGZKZEYSA-N", "inchi": "InChI=1S/C17H14ClN3O3/c1-22-21-16(17-20-19-11-24-17)15-5-3-2-4-12(15)10-23-14-8-6-13(18)7-9-14/h2-9,11H,10H2,1H3/b21-16+", "smiles": "CO\\N=C(\\c1ocnn1)/c2ccccc2COc3ccc(Cl)cc3"}, {"compound_id": 3193793, "pref_name": "CYCLOPENTENE", "inchikey": "LPIQUOYDBNQMRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2", "smiles": "C1CC=CC1"}, {"compound_id": 3224512, "pref_name": "2,4-D-NONYL", "inchikey": "ROCGYVVXBRTTJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24Cl2O3/c1-2-3-4-5-6-7-8-11-21-17(20)13-22-16-10-9-14(18)12-15(16)19/h9-10,12H,2-8,11,13H2,1H3", "smiles": "CCCCCCCCCOC(=O)COc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3258437, "pref_name": "C14 ALCOHOL, 6 EO, 2 PO", "inchikey": "XKMOZYKJKLKARI-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-39-29-31(2)41-30-32(3)40-28-27-38-26-25-37-24-23-36-22-21-35-20-19-34-18-16-33/h31-33H,4-30H2,1-3H3", "smiles": "CCCCCCCCCCCCCCOCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3430458, "pref_name": "ACETYLGAERTNEROSIDE", "inchikey": "BDUPWFOFVQZENO-YNFGFELQSA-N", "inchi": "InChI=1S/C28H30O14/c1-12(29)38-11-18-21(32)22(33)23(34)27(40-18)41-26-19-15(17(10-39-26)24(35)37-2)7-8-28(19)9-16(25(36)42-28)20(31)13-3-5-14(30)6-4-13/h3-10,15,18-23,26-27,30-34H,11H2,1-2H3/t15-,18-,19-,20?,21-,22+,23-,26-,27+,28-/m1/s1", "smiles": "COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1C=C[C@]34OC(=O)C(=C4)C(O)c5ccc(O)cc5"}, {"compound_id": 3446762, "pref_name": "N-(3,4-DIMETHOXYBENZYL)DODECAN-1-AMINE", "inchikey": "DBDWCNCZPNIBHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H37NO2/c1-4-5-6-7-8-9-10-11-12-13-16-22-18-19-14-15-20(23-2)21(17-19)24-3/h14-15,17,22H,4-13,16,18H2,1-3H3", "smiles": "CCCCCCCCCCCCNCc1ccc(OC)c(OC)c1"}, {"compound_id": 3201902, "pref_name": "2-[(6-BROMOHEXYL)OXY]TETRAHYDRO-2H-PYRAN", "inchikey": "CWSSIUJITPYGLK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21BrO2/c12-8-4-1-2-5-9-13-11-7-3-6-10-14-11/h11H,1-10H2", "smiles": "BrCCCCCCOC1OCCCC1"}, {"compound_id": 3257592, "pref_name": "1-(2-BUTYLBUTOXY)PROPAN-2-OL", "inchikey": "BTIMJGKRHNTHIU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O2/c1-4-6-7-11(5-2)9-13-8-10(3)12/h10-12H,4-9H2,1-3H3", "smiles": "OC(C)COCC(CC)CCCC"}, {"compound_id": 3459548, "pref_name": "N,N',N''-(2,2',2''-NITRILOTRIS(ETHANE-2,1-DIYL)TRIS(1-HEXYL-3-HYDROXY-4-OXO-1,4-DIHYDRO-PYRIDINE-2-CARBOXAMIDE)", "inchikey": "INFKZSBOVWBSCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H63N7O9/c1-4-7-10-13-22-47-25-16-31(50)37(53)34(47)40(56)43-19-28-46(29-20-44-41(57)35-38(54)32(51)17-26-48(35)23-14-11-8-5-2)30-21-45-42(58)36-39(55)33(52)18-27-49(36)24-15-12-9-6-3/h16-18,25-27,53-55H,4-15,19-24,28-30H2,1-3H3,(H,43,56)(H,44,57)(H,45,58)", "smiles": "CCCCCCN1C=CC(=O)C(=C1C(=O)NCCN(CCNC(=O)C2=C(O)C(=O)C=CN2CCCCCC)CCNC(=O)C3=C(O)C(=O)C=CN3CCCCCC)O"}, {"compound_id": 3246936, "pref_name": "N-[3-(DIMETHYLAMINO)PROPYL]MYRISTAMIDE N-OXIDE", "inchikey": "GIGGMKJZLQSCHH-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCC(=O)[NH+](CCCN(C)C)[O-]"}, {"compound_id": 3452250, "pref_name": "4-CHLORO-6,8-DIFLUOROQUINOLINE", "inchikey": "NBYDBLFWTPXYFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4ClF2N/c10-7-1-2-13-9-6(7)3-5(11)4-8(9)12/h1-4H", "smiles": "Fc1cc(F)c2nccc(Cl)c2c1"}, {"compound_id": 3198397, "pref_name": "DIPOTASSIUM (R)-12-(SULPHONATOOXY)OLEATE", "inchikey": "MLXJANQMZFAJBH-GKKIQAINSA-L", "inchi": "InChI=1/C18H34O6S.2K/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20;;/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22,23);;/q;2*+1/p-2", "smiles": "[K+].[K+].CCCCCC[C@H](CC=C/CCCCCCCC(=O)[O-])OS(=O)(=O)[O-]"}, {"compound_id": 3452236, "pref_name": "(5-(3,4-DIMETHOXYPHENYL)-3-(4-HYDROXY-3-METHYLPHENYL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "CRGUVXAYMFUHNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O4/c1-15-12-17(4-6-21(15)28)19-14-20(18-5-7-22(30-2)23(13-18)31-3)27(26-19)24(29)16-8-10-25-11-9-16/h4-14,20,26,28H,1-3H3", "smiles": "COc1ccc(cc1OC)C2C=C(NN2C(=O)c3ccncc3)c4ccc(O)c(C)c4"}, {"compound_id": 3454929, "pref_name": "(E)-2-(2-((2,6-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "FGQXDUYYPHTTEG-HEHNFIMWSA-N", "inchi": "InChI=1S/C19H22N2O3/c1-13-8-7-9-14(2)18(13)24-12-15-10-5-6-11-16(15)17(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-17+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(C)cccc2C"}, {"compound_id": 3454511, "pref_name": "N-(4-CHLOROPHENYL)-2-(4-CHLOROPHENYLAMINO)-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "UWDWTIFIZLHYNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2N2O3S/c19-12-4-8-14(9-5-12)21-16-2-1-3-17(23)18(16)26(24,25)22-15-10-6-13(20)7-11-15/h4-11,21-22H,1-3H2", "smiles": "Clc1ccc(NC2=C(C(=O)CCC2)S(=O)(=O)Nc3ccc(Cl)cc3)cc1"}, {"compound_id": 3442636, "pref_name": "7-CYANO-6-(2-OXOPYRROLIDINO)-N-(4-CHLOROPHENYL)-2,3-DIHYDRO-1H-PYRROLIZINE-5-CARBOXAMIDE", "inchikey": "RXRPOFWAHJBOPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN4O2/c20-12-5-7-13(8-6-12)22-19(26)18-17(24-10-2-4-16(24)25)14(11-21)15-3-1-9-23(15)18/h5-8H,1-4,9-10H2,(H,22,26)", "smiles": "Clc1ccc(NC(=O)c2c(N3CCCC3=O)c(C#N)c4CCCn24)cc1"}, {"compound_id": 3259795, "pref_name": "CHLORTHAL-DIMETHYL", "inchikey": "NPOJQCVWMSKXDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3", "smiles": "COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl"}, {"compound_id": 3198891, "pref_name": "2-BROMO-4-FLUOROTOLUENE", "inchikey": "SFGFOJPGCOYQJK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6BrF/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3", "smiles": "FC1=CC=C(C(Br)=C1)C"}, {"compound_id": 3199865, "pref_name": "(3\u00df,5\u00df,16\u00df)-3-[(2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL)OXY]-14,16-DIHYDROXYCARD-20(22)-ENOLIDE 16-FORMATE", "inchikey": "IOXIBFLACIBMNF-UHFFFAOYSA-N", "inchi": "InChI=1/C30H44O9/c1-16-27(34)22(32)12-25(38-16)39-19-6-8-28(2)18(11-19)4-5-21-20(28)7-9-29(3)26(17-10-24(33)36-14-17)23(37-15-31)13-30(21,29)35/h10,15-16,18-23,25-27,32,34-35H,4-9,11-14H2,1-3H3", "smiles": "O=COC1CC2(O)C3CCC4CC(OC5OC(C)C(O)C(O)C5)CCC4(C)C3CCC2(C)C1C6=CC(=O)OC6"}, {"compound_id": 3224341, "pref_name": "\u0391-CYANO-3-HYDROXYCINNAMIC ACID", "inchikey": "HPLNTJVXWMJLNJ-XBXARRHUSA-N", "inchi": "InChI=1S/C10H7NO3/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7/h1-5,12H,(H,13,14)/b8-4+", "smiles": "C1=CC(=CC(=C1)O)C=C(C#N)C(=O)O"}, {"compound_id": 3223348, "pref_name": "CHROMIUM(3+) PERFLUOROOCTANOATE", "inchikey": "ADKVLNPBXBXIJO-UHFFFAOYSA-K", "inchi": "InChI=1S/3C8HF15O2.Cr/c3*9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h3*(H,24,25);/q;;;+3/p-3", "smiles": "[Cr+3].[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3452665, "pref_name": "(E)-N-{4-[3-(3-OXO-1H-PYRROLO[3,4-B]QUINOLIN-2(3H)-YL)PROP-1-ENYL]PHENYL}ACETICACID", "inchikey": "SINZJQVVUKDQDA-ONEGZZNKSA-N", "inchi": "InChI=1S/C22H18N2O3/c25-20(26)12-16-9-7-15(8-10-16)4-3-11-24-14-18-13-17-5-1-2-6-19(17)23-21(18)22(24)27/h1-10,13H,11-12,14H2,(H,25,26)/b4-3+", "smiles": "OC(=O)Cc1ccc(\\C=C\\CN2Cc3cc4ccccc4nc3C2=O)cc1"}, {"compound_id": 3460700, "pref_name": "2-{4-[4-(2-METHYLTHIAZOL-4-YL)PHENETHYL]PIPERAZIN-1-YL}-3-CHLOROQUINOXALINE", "inchikey": "VNRLVEPARCIFTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24ClN5S/c1-17-26-22(16-31-17)19-8-6-18(7-9-19)10-11-29-12-14-30(15-13-29)24-23(25)27-20-4-2-3-5-21(20)28-24/h2-9,16H,10-15H2,1H3", "smiles": "Cc1nc(cs1)c2ccc(CCN3CCN(CC3)c4nc5ccccc5nc4Cl)cc2"}, {"compound_id": 3454704, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-CYANO-1-METHYLGUANIDINE", "inchikey": "FFAVMVOGAXFJGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN5/c1-15(9(12)14-6-11)5-7-2-3-8(10)13-4-7/h2-4H,5H2,1H3,(H2,12,14)", "smiles": "CN(Cc1ccc(Cl)nc1)\\C(=N\\C#N)\\N"}, {"compound_id": 3437926, "pref_name": "N-(2-METHOXY-4-METHYLPHENYLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "RUUPZOPPRUKVEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O2S/c1-7-4-5-9(10(6-7)15-3)13-11(16)12-8(2)14/h4-6H,1-3H3,(H2,12,13,14,16)", "smiles": "COc1cc(C)ccc1NC(=S)NC(=O)C"}, {"compound_id": 3238774, "pref_name": "2-FURANCARBOTHIOIC ACID, S-METHYL ESTER", "inchikey": "ISKUAGFDTRLBHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3", "smiles": "CSC(=O)c1ccco1"}, {"compound_id": 3209108, "pref_name": "PIPERIDINE, 1-METHYL-", "inchikey": "PAMIQIKDUOTOBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3", "smiles": "CN1CCCCC1"}, {"compound_id": 3258106, "pref_name": "2,2'-[OXYBIS(METHYLENE)]BIS[2-METHYLOXIRANE]", "inchikey": "FPFZKFZYQYTAHO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c1-7(5-10-7)3-9-4-8(2)6-11-8/h3-6H2,1-2H3", "smiles": "O(CC1(OC1)C)CC2(OC2)C"}, {"compound_id": 3210426, "pref_name": "4,5,6,7-TETRAHYDRO-3-(4-METHOXYPHENYL)-1H-INDAZOLE", "inchikey": "SKKOHZJNXZCTFG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16N2O/c1-17-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15-16-14/h6-9H,2-5H2,1H3,(H,15,16)", "smiles": "N=1NC(C=2C=CC(OC)=CC2)=C3C1CCCC3"}, {"compound_id": 3432787, "pref_name": "DIHYDROGUAIARETIC ACID", "inchikey": "ADFOLUXMYYCTRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3", "smiles": "COc1cc(CC(C)C(C)Cc2ccc(O)c(OC)c2)ccc1O"}, {"compound_id": 3209418, "pref_name": ".ALPHA.,.ALPHA.-DIMETHYLBENZYL ISOBUTYRATE", "inchikey": "LQOHUFIIIKBPQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3", "smiles": "CC(C)C(=O)OC(C)(C)c1ccccc1"}, {"compound_id": 3259127, "pref_name": "C.I.SOLVENT YELLOW 16", "inchikey": "XCKGFJPFEHHHQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O/c1-12-15(18-17-13-8-4-2-5-9-13)16(21)20(19-12)14-10-6-3-7-11-14/h2-11,15H,1H3", "smiles": "CC1=NN(C(=O)C1N=Nc1ccccc1)c1ccccc1"}, {"compound_id": 3224542, "pref_name": "(E)-SQUALENE", "inchikey": "YYGNTYWPHWGJRM-AAJYLUCBSA-N", "inchi": "InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCCC=C(/C)CCC=C(/C)CCC=C(C)C"}, {"compound_id": 3436847, "pref_name": "N-(5-(HYDROXYAMINO)-5-OXOPENTYLOXY)-2-METHYL-8-(NAPHTHALEN-2-YL)-8-OXOOCTANAMIDE", "inchikey": "LAMJQXDDOHNNDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N2O5/c1-18(24(29)26-31-16-8-7-13-23(28)25-30)9-3-2-4-12-22(27)21-15-14-19-10-5-6-11-20(19)17-21/h5-6,10-11,14-15,17-18,30H,2-4,7-9,12-13,16H2,1H3,(H,25,28)(H,26,29)", "smiles": "CC(CCCCCC(=O)c1ccc2ccccc2c1)C(=O)NOCCCCC(=O)NO"}, {"compound_id": 3197515, "pref_name": "2-(DIMETHYLAMINO)-2-PHENYLBUTYL (-)-3,4,5-TRIMETHOXYBENZOATE", "inchikey": "XRINAHRTJYGJSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29NO5/c1-7-15(16-11-9-8-10-12-16)14-28-22(24)17-13-18(25-4)20(26-5)21(27-6)19(17)23(2)3/h8-13,15H,7,14H2,1-6H3", "smiles": "CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1N(C)C)c2ccccc2"}, {"compound_id": 3240673, "pref_name": "5-(3,4-DIHYDROXYPHENYL)-5-PHENYLHYDANTOIN", "inchikey": "WWEKVOUOQUHVHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,18-19H,(H2,16,17,20,21)", "smiles": "c1ccc(cc1)C1(c2ccc(c(c2)O)O)C(=NC(=N1)O)O"}, {"compound_id": 3257087, "pref_name": "HEXANEDIOIC ACID, DIHEPTYL ESTER", "inchikey": "SITULKFUBJXOJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O4/c1-3-5-7-9-13-17-23-19(21)15-11-12-16-20(22)24-18-14-10-8-6-4-2/h3-18H2,1-2H3", "smiles": "CCCCCCCOC(=O)CCCCC(=O)OCCCCCCC"}, {"compound_id": 3447215, "pref_name": "METHYL 4-METHYL-2-OXO-3-PHENYL-1-(2-(QUINOLIN-3-YL)PROPAN-2-YL)-2,3-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "LXAORVWCKKLIBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N2O3/c1-17-16-27(22(28)25(17,23(29)30-4)19-11-6-5-7-12-19)24(2,3)20-14-18-10-8-9-13-21(18)26-15-20/h5-16H,1-4H3", "smiles": "COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cnc3ccccc3c2)C)c4ccccc4"}, {"compound_id": 3440284, "pref_name": "[2-(BENZOTHIAZOL-2-YLSULFANYLMETHYL)PHENYL]METHOXYIMINOACETIC ACID METHYL ESTER", "inchikey": "ZQPSIBHSYMCHKS-CAPFRKAQSA-N", "inchi": "InChI=1S/C18H16N2O3S2/c1-22-17(21)16(20-23-2)13-8-4-3-7-12(13)11-24-18-19-14-9-5-6-10-15(14)25-18/h3-10H,11H2,1-2H3/b20-16+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CSc2nc3ccccc3s2"}, {"compound_id": 3262302, "pref_name": "CYCLAMATE CALCIUM DIHYDRATE", "inchikey": "RBTQJTVPZBDPIF-UHFFFAOYSA-L", "inchi": "InChI=1S/2C6H13NO3S.Ca.2H2O/c2*8-11(9,10)7-6-4-2-1-3-5-6;;;/h2*6-7H,1-5H2,(H,8,9,10);;2*1H2/q;;+2;;/p-2", "smiles": "O.O.[Ca++].[O-]S(=O)(=O)NC1CCCCC1.[O-]S(=O)(=O)NC1CCCCC1"}, {"compound_id": 3427639, "pref_name": "{1-[(S)-4-(BENZENESULFONYL-METHYL-AMINO)-3-PHENYL-BUTYL]-PIPERIDIN-4-YL}-PROPYL-CARBAMIC ACID 3-METHYL-BENZYL ESTER ", "inchikey": "JVWVDAKGTFBARH-WJOKGBTCSA-N", "inchi": "InChI=1S/C34H45N3O4S/c1-4-21-37(34(38)41-27-29-13-11-12-28(2)25-29)32-19-23-36(24-20-32)22-18-31(30-14-7-5-8-15-30)26-35(3)42(39,40)33-16-9-6-10-17-33/h5-17,25,31-32H,4,18-24,26-27H2,1-3H3/t31-/m1/s1", "smiles": "CCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OCc4cccc(C)c4"}, {"compound_id": 3259014, "pref_name": "(4-TERT-BUTYL-2-METHYLPHENOXY)ACETALDEHYDE", "inchikey": "FNNIBABFMNWSRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-10-9-11(13(2,3)4)5-6-12(10)15-8-7-14/h5-7,9H,8H2,1-4H3", "smiles": "Cc1cc(ccc1OCC=O)C(C)(C)C"}, {"compound_id": 3427689, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-O-TOLYL-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "NQNQDDDEXLGJHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N7O/c1-3-4-13-25-30-34(24-12-8-5-9-19(24)2)27(35)33(25)18-20-14-16-21(17-15-20)22-10-6-7-11-23(22)26-28-31-32-29-26/h5-12,14-17H,3-4,13,18H2,1-2H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5C"}, {"compound_id": 3234486, "pref_name": "FLUPRAZINE", "inchikey": "CHQKHXJPWDSTPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)", "smiles": "[H+].[Cl-].NC(=O)NCCN1CCN(CC1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3428876, "pref_name": "6-(3-FLUOROPHENYL)-5-(4-(METHYLSULFONYL)PHENYL)THIAZOLO[3,2-B][1,2,4]TRIAZOLE ", "inchikey": "IRGVDMLQKRCCHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12FN3O2S2/c1-25(22,23)14-7-5-11(6-8-14)16-15(12-3-2-4-13(18)9-12)21-17(24-16)19-10-20-21/h2-10H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2sc3ncnn3c2c4cccc(F)c4"}, {"compound_id": 3122923, "pref_name": "IADADEMSTAT", "inchikey": "ALHBJBCQLJZYON-ZQDZILKHSA-N", "inchi": "InChI=1S/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12-,13-,14-,15+/m0/s1", "smiles": "N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1"}, {"compound_id": 2324844, "pref_name": "NV-5138", "inchikey": "HRFIMCJTDKEPPV-BYPYZUCNSA-N", "inchi": "InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1", "smiles": "CC(C)(C[C@H](N)C(=O)O)C(F)F"}, {"compound_id": 3446806, "pref_name": "PROPYLENE GLYCOL-1,2-DIHEXANOATE", "inchikey": "RMZFJNNOMUICLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O4/c1-4-6-8-10-14(16)18-12-13(3)19-15(17)11-9-7-5-2/h13H,4-12H2,1-3H3", "smiles": "CCCCCC(=O)OCC(C)OC(=O)CCCCC"}, {"compound_id": 3242678, "pref_name": "BUTYL 2-METHOXYETHYL ETHER", "inchikey": "XDFQEFFBRPGSMC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O2/c1-3-4-5-9-7-6-8-2/h3-7H2,1-2H3", "smiles": "O(C)CCOCCCC"}, {"compound_id": 3221120, "pref_name": "DECANAMIDE, N-[2-[(2-HYDROXYETHYL)AMINO]ETHYL]-", "inchikey": "VBPBYXBHSIGNEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30N2O2/c1-2-3-4-5-6-7-8-9-14(18)16-11-10-15-12-13-17/h15,17H,2-13H2,1H3,(H,16,18)", "smiles": "CCCCCCCCCC(=O)NCCNCCO"}, {"compound_id": 3252790, "pref_name": "6-A-FLUORO-21-HYDROXY-16-A,17-A-ISOPROPYLIDENEDIOXYPREGN-4-ENE-3,20-DIONE", "inchikey": "DQXQPCJFQLIAJD-UHFFFAOYSA-N", "inchi": "InChI=1/C24H33FO5/c1-21(2)29-20-11-16-14-10-18(25)17-9-13(27)5-7-22(17,3)15(14)6-8-23(16,4)24(20,30-21)19(28)12-26/h9,14-16,18,20,26H,5-8,10-12H2,1-4H3", "smiles": "O=C1C=C2C(F)CC3C(CCC4(C)C3CC5OC(OC54C(=O)CO)(C)C)C2(C)CC1"}, {"compound_id": 3241002, "pref_name": "(5\u00df)-12,\u00df,14-DIHYDROXY-3-OXOCARD-20(22)-ENOLIDE", "inchikey": "POWMMMXVDBMFMP-UHFFFAOYSA-N", "inchi": "InChI=1/C23H32O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14,16-19,25,27H,3-8,10-12H2,1-2H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(=O)CCC5(C)C4CC(O)C23C"}, {"compound_id": 3252176, "pref_name": "4-CHLORO-2-NITROBENZENESULPHONAMIDE", "inchikey": "QOQQUXGKXVOXTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O4S/c7-4-1-2-6(14(8,12)13)5(3-4)9(10)11/h1-3H,(H2,8,12,13)", "smiles": "NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]"}, {"compound_id": 3245481, "pref_name": "METHYL(2-PYRIDYLMETHYL)AMINE", "inchikey": "OOTKJPZEEVPWCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3", "smiles": "CNCc1ccccn1"}, {"compound_id": 3457068, "pref_name": "6-(BUTYLSULFONYL)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "NCPFODBTCLSUNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO5S2/c1-3-4-8-18(14,15)10-7-5-6-9(11-10)16-17(2,12)13/h5-7H,3-4,8H2,1-2H3", "smiles": "CCCCS(=O)(=O)c1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3227979, "pref_name": "FENOPROP-ISOCTYL", "inchikey": "SRBJAVRBALKTSV-UHFFFAOYSA-N", "inchi": "1S/C17H23Cl3O3/c1-11(2)7-5-4-6-8-22-17(21)12(3)23-16-10-14(19)13(18)9-15(16)20/h9-12H,4-8H2,1-3H3", "smiles": "O=C(OCCCC(C)CCC)C(OC1=CC(Cl)=C(Cl)C=C1Cl)C"}, {"compound_id": 2324003, "pref_name": "IZENCITINIB", "inchikey": "DADAEARVGOQWHV-OSYLJGHBSA-N", "inchi": "InChI=1S/C22H26N8/c1-14-10-21(29-28-14)26-20-13-19-18(4-2-8-24-19)22(27-20)25-15-11-16-5-6-17(12-15)30(16)9-3-7-23/h2,4,8,10,13,15-17H,3,5-6,9,11-12H2,1H3,(H3,25,26,27,28,29)/t15-,16-,17+", "smiles": "Cc1cc(Nc2cc3ncccc3c(N[C@@H]3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1"}, {"compound_id": 3202944, "pref_name": "(S)-N-TERT-BUTYL-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXAMIDE", "inchikey": "DMJXRYSGXCLCFP-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1", "smiles": "CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1"}, {"compound_id": 3455609, "pref_name": "5-(3-ISOBUTOXYPHENYL)-1-ISOPROPYLIMIDAZOLE", "inchikey": "XPBLOHJBCNDFIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O/c1-12(2)10-19-15-7-5-6-14(8-15)16-9-17-11-18(16)13(3)4/h5-9,11-13H,10H2,1-4H3", "smiles": "CC(C)COc1cccc(c1)c2cncn2C(C)C"}, {"compound_id": 3252785, "pref_name": "BENZOXAZOLE, 2,2'-(1,4-NAPHTHALENEDIYL)BIS-", "inchikey": "WFYSPVCBIJCZPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14N2O2/c1-2-8-16-15(7-1)17(23-25-19-9-3-5-11-21(19)27-23)13-14-18(16)24-26-20-10-4-6-12-22(20)28-24/h1-14H", "smiles": "o1c2ccccc2nc1c3ccc(c4oc5ccccc5n4)c6ccccc36"}, {"compound_id": 3234586, "pref_name": "17-HYDROXY-3-OXOCARDA-4,20(22)-DIENOLIDE", "inchikey": "MATMECYAPCZDQE-AMHUQJERSA-N", "inchi": "InChI=1/C23H30O4/c1-21-8-5-16(24)11-14(21)3-4-17-18(21)6-9-22(2)19(17)7-10-23(22,26)15-12-20(25)27-13-15/h11-12,17-19,26H,3-10,13H2,1-2H3", "smiles": "O=C1OCC(=C1)C2(O)CCC3C4CCC5=CC(=O)CCC5(C)C4CCC32C"}, {"compound_id": 3440847, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(3,4-DIFLUOROPHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "VHAJLZAAYUHCJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClF3N3S/c1-10-8-16(11-6-7-13(22)15(24)9-11)28-18(10)20-25-19(26-27(20)2)17-12(21)4-3-5-14(17)23/h3-9H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(F)c(F)c4"}, {"compound_id": 3435994, "pref_name": "3,3-DIETHYL-4,5-DIHYDRO-5-(4-[3-METHOXYPHENYL]PIPERAZINYLMETHYL)-2(3H)-FURANONE", "inchikey": "OKUBFJANIHMTTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O3/c1-4-20(5-2)14-18(25-19(20)23)15-21-9-11-22(12-10-21)16-7-6-8-17(13-16)24-3/h6-8,13,18H,4-5,9-12,14-15H2,1-3H3", "smiles": "CCC1(CC)CC(CN2CCN(CC2)c3cccc(OC)c3)OC1=O"}, {"compound_id": 3453936, "pref_name": "(2,6-DIMETHYL-4-(P-TOLYLAMINO)-3,4-DIHYDROQUINOLIN-1(2H)-YL)(P-TOLYL)METHANONE", "inchikey": "CJZKOPDDNLGIFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N2O/c1-17-5-10-21(11-6-17)26(29)28-20(4)16-24(23-15-19(3)9-14-25(23)28)27-22-12-7-18(2)8-13-22/h5-15,20,24,27H,16H2,1-4H3", "smiles": "CC1CC(Nc2ccc(C)cc2)c3cc(C)ccc3N1C(=O)c4ccc(C)cc4"}, {"compound_id": 3439855, "pref_name": "4-(1-NAPHTHYL)-5-PHENYL-2-[4-(3-METHYLPIPERIDINO)-2-BUTYNYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "RYXLZHRKNFTDBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N4O/c1-22-11-10-19-30(21-22)18-7-8-20-31-28(33)32(27(29-31)24-13-3-2-4-14-24)26-17-9-15-23-12-5-6-16-25(23)26/h2-6,9,12-17,22H,10-11,18-21H2,1H3", "smiles": "CC1CCCN(CC#CCN2N=C(N(C2=O)c3cccc4ccccc34)c5ccccc5)C1"}, {"compound_id": 3432910, "pref_name": "CATHINONE", "inchikey": "PUAQLLVFLMYYJJ-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1", "smiles": "C[C@H](N)C(=O)c1ccccc1"}, {"compound_id": 3447365, "pref_name": "DYSOXYLUMOLIDE A", "inchikey": "BYCBCUVQJKMXIR-QZFMVPHCSA-N", "inchi": "InChI=1S/C36H46O13/c1-15(2)25(39)31(41)46-28-24(18-9-10-43-13-18)35(8)29(47-32(42)26(40)16(3)4)27-23(17(5)36(35)30(28)49-36)34(7)19-11-21(37)44-14-33(19,6)48-22(38)12-20(34)45-27/h9-10,13,15-16,19-20,23-30,39-40H,5,11-12,14H2,1-4,6-8H3/t19-,20-,23+,24+,25?,26?,27+,28+,29-,30+,33-,34+,35+,36+/m0/s1", "smiles": "CC(C)C(O)C(=O)O[C@H]1[C@H]2O[C@]23C(=C)[C@@H]4[C@@H](O[C@H]5CC(=O)O[C@@]6(C)COC(=O)C[C@@H]6[C@@]45C)[C@H](OC(=O)C(O)C(C)C)[C@@]3(C)[C@@H]1c7cocc7"}, {"compound_id": 3441726, "pref_name": "2-(2-BROMO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-4-FLUOROPHENYL)ISOINDOLINE-1,3-DIONE", "inchikey": "PEBIZLGPIMWPSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10BrF3N4O3/c1-8-23-26(18(29)24(8)17(21)22)14-7-13(11(19)6-12(14)20)25-15(27)9-4-2-3-5-10(9)16(25)28/h2-7,17H,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(N3C(=O)c4ccccc4C3=O)c(Br)cc2F"}, {"compound_id": 3438367, "pref_name": "(E)ETHYL 2-AMINO-4-(4-BROMOPHENYL)-9-(4-BROMOSTYRYL)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBOXYLATE", "inchikey": "FWBMXRMVQWFUCP-LHHJGKSTSA-N", "inchi": "InChI=1S/C29H22Br2N2O3/c1-2-35-29(34)25-24(18-6-12-21(31)13-7-18)23-16-9-19-8-15-22(33-26(19)27(23)36-28(25)32)14-5-17-3-10-20(30)11-4-17/h3-16,24H,2,32H2,1H3/b14-5+", "smiles": "CCOC(=O)C1=C(N)Oc2c(ccc3ccc(\\C=C\\c4ccc(Br)cc4)nc23)C1c5ccc(Br)cc5"}, {"compound_id": 3451312, "pref_name": "3-(3-BROMOPHENYL)-N-CYCLOOCTYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "HADQDLOKXHAIGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24BrN3S/c19-15-8-6-7-14(13-15)17-11-12-22(21-17)18(23)20-16-9-4-2-1-3-5-10-16/h6-8,13,16H,1-5,9-12H2,(H,20,23)", "smiles": "Brc1cccc(c1)C2=NN(CC2)C(=S)NC3CCCCCCC3"}, {"compound_id": 2123724, "pref_name": "DIPHENYLPYRALINE HYDROCHLORIDE", "inchikey": "LPRLDRXGWKXRMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO.ClH/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-19H,12-15H2,1H3;1H", "smiles": "CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl"}, {"compound_id": 3441565, "pref_name": "((2'R,3A'R,4'R,5'R)-3A',4'-DIMETHYL-4-METHYLENE-2-OXODECAHYDRO-2H-SPIRO[FURAN-3,2'-INDENE]-5'-YL)2-METHYLBUT-2-ENOATE", "inchikey": "FJDDYDAPZXSWAP-ZWQIZNORSA-N", "inchi": "InChI=1S/C20H28O4/c1-6-12(2)17(21)24-16-8-7-15-9-20(11-19(15,5)14(16)4)13(3)10-23-18(20)22/h6,14-16H,3,7-11H2,1-2,4-5H3/b12-6-/t14-,15+,16+,19+,20+/m0/s1", "smiles": "C\\C=C(\\C)/C(=O)O[C@@H]1CC[C@@H]2C[C@@]3(C[C@]2(C)[C@H]1C)C(=C)COC3=O"}, {"compound_id": 3250868, "pref_name": "(3\u00df,5\u00df,16\u00df)-3-[(6-DEOXY-4-O-\u00df-D-GLUCOPYRANOSYL-3-O-METHYL-\u00df-D-GALACTOPYRANOSYL)OXY]-14,16-DIHYDROXYCARD-20(22)-ENOLIDE 16-FORMATE", "inchikey": "SVNMSAUVRSRHGA-UUXWYOJBSA-N", "inchi": "InChI=1/C37H56O15/c1-17-31(52-33-29(43)28(42)27(41)24(14-38)51-33)32(46-4)30(44)34(49-17)50-20-7-9-35(2)19(12-20)5-6-22-21(35)8-10-36(3)26(18-11-25(40)47-15-18)23(48-16-39)13-37(22,36)45/h11,16-17,19-24,26-34,38,41-45H,5-10,12-15H2,1-4H3", "smiles": "O=COC1CC2(O)C3CCC4CC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(OC)C5O)CCC4(C)C3CCC2(C)C1C7=CC(=O)OC7"}, {"compound_id": 3429642, "pref_name": "(Z)-2-(5-FLUORO-2-OXOINDOLIN-3-YLIDENE)-N-P-TOLYLHYDRAZINECARBOTHIOAMIDE ", "inchikey": "GCEUALFTRSQMMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FN4OS/c1-9-2-5-11(6-3-9)18-16(23)21-20-14-12-8-10(17)4-7-13(12)19-15(14)22/h2-8H,1H3,(H2,18,21,23)(H,19,20,22)", "smiles": "Cc1ccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccc(F)cc23)cc1"}, {"compound_id": 3432140, "pref_name": "SID24808179 ", "inchikey": "LWZZAPXREYFXAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N5O2S/c1-5-2-6(13-15-5)11-7(14)3-16-8-9-4-10-12-8/h2,4H,3H2,1H3,(H,9,10,12)(H,11,13,14)", "smiles": "Cc1onc(NC(=O)CSc2nc[nH]n2)c1"}, {"compound_id": 3208918, "pref_name": "TERT-BUTYLCHLORODIMETHYLSILANE", "inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15ClSi/c1-6(2,3)8(4,5)7/h1-5H3", "smiles": "Cl[Si](C)(C)C(C)(C)C"}, {"compound_id": 3432135, "pref_name": "SID51089822 ", "inchikey": "KKOXXKHZBQIPJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO2/c1-18-14-9-7-13(8-10-14)16-11-15(17-19-16)12-5-3-2-4-6-12/h2-11H,1H3", "smiles": "COc1ccc(cc1)c2onc(c2)c3ccccc3"}, {"compound_id": 3448980, "pref_name": "1,1-DIMETHYL-3-(3-NITROPHENYL)UREA", "inchikey": "FRDCRCKHAAQIRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3O3/c1-11(2)9(13)10-7-4-3-5-8(6-7)12(14)15/h3-6H,1-2H3,(H,10,13)", "smiles": "CN(C)C(=O)Nc1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3242177, "pref_name": "DIDOCOSYL (R-(R*,R*))-TARTRATE", "inchikey": "JFERDYYLAXLVIE-AWSIMMLFSA-N", "inchi": "InChI=1S/C48H94O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-53-47(51)45(49)46(50)48(52)54-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-50H,3-44H2,1-2H3/t45-,46-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3197767, "pref_name": "(R)-QUINUCLIDIN-3-OL", "inchikey": "IVLICPVPXWEGCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2", "smiles": "OC1CN2CCC1CC2"}, {"compound_id": 3209864, "pref_name": "4-ETHOXYPHENYL TRANS-4-PROPYLCYCLOHEXANECARBOXYLATE", "inchikey": "DCCOHKNJQHHEHV-SHTZXODSSA-N", "inchi": "InChI=1/C18H26O3/c1-3-5-14-6-8-15(9-7-14)18(19)21-17-12-10-16(11-13-17)20-4-2/h10-15H,3-9H2,1-2H3", "smiles": "O=C(OC1=CC=C(OCC)C=C1)C2CCC(CCC)CC2"}, {"compound_id": 3207233, "pref_name": "TRIS(2-ETHYLHEXYL) ORTHOBORATE", "inchikey": "DLVYHYUFIXLWKV-UHFFFAOYSA-N", "inchi": "InChI=1/C24H51BO3/c1-7-13-16-22(10-4)19-26-25(27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3", "smiles": "O(B(OCC(CC)CCCC)OCC(CC)CCCC)CC(CC)CCCC"}, {"compound_id": 3214444, "pref_name": "N-ETHYLCYCLOHEXYLAMINE", "inchikey": "AGVKXDPPPSLISR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3", "smiles": "CCNC1CCCCC1"}, {"compound_id": 3253417, "pref_name": "ETHYL CYCLOHEXYLIDENEACETATE", "inchikey": "MCWDXHYYYNGYGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h8H,2-7H2,1H3", "smiles": "CCOC(=O)C=C1CCCCC1"}, {"compound_id": 3228672, "pref_name": "1-ACETYLISATIN", "inchikey": "LPGDEHBASRKTDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3", "smiles": "CC(=O)N1C(=O)C(=O)c2c1cccc2"}, {"compound_id": 3195729, "pref_name": "3-BROMO-2-OXOPROPIONALDEHYDE", "inchikey": "SRFTYAFYJJADPI-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3BrO2/c4-1-3(6)2-5/h2H,1H2", "smiles": "O=CC(=O)CBr"}, {"compound_id": 3244628, "pref_name": "BENZENEETHANOL, .ALPHA.-(1-METHYLETHYL)-", "inchikey": "AFLKKLSCQQGOEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3", "smiles": "CC(C)C(O)Cc1ccccc1"}, {"compound_id": 3235432, "pref_name": "3-BROMOBENZALDEHYDE OXIME", "inchikey": "YXWJCMYFFAYPAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO/c8-7-3-1-2-6(4-7)5-9-10/h1-4H,5H2", "smiles": "ON=C/c1cccc(Br)c1"}, {"compound_id": 3217169, "pref_name": "TETRASODIUM 4,4'-[CARBONYLBIS[IMINO(5-METHOXY-2-METHYL-4,1-PHENYLENE)AZO]]BIS(NAPHTHALENE-2,6-DISULPHONATE)", "inchikey": "KHPLYADBVQXNKX-UHFFFAOYSA-J", "inchi": "InChI=1/C37H32N6O15S4.4Na/c1-19-9-33(35(57-3)17-29(19)40-42-31-15-25(61(51,52)53)11-21-5-7-23(13-27(21)31)59(45,46)47)38-37(44)39-34-10-20(2)30(18-36(34)58-4)41-43-32-16-26(62(54,55)56)12-22-6-8-24(14-28(22)32)60(48,49)50;;;;/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=C(N=NC=2C=C(C=C3C=CC(=CC23)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1OC)C)NC4=CC(=C(N=NC=5C=C(C=C6C=CC(=CC56)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C4OC)C"}, {"compound_id": 3256513, "pref_name": "PHOSPHINE, TRICYCLOHEXYL-", "inchikey": "WLPUWLXVBWGYMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H33P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2", "smiles": "C1CCC(CC1)P(C1CCCCC1)C1CCCCC1"}, {"compound_id": 3251158, "pref_name": "2'-ANILINO-6'-[ETHYL(P-TOLYL)AMINO]-3'-METHYLSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "IXHBSOXJLNEOPY-UHFFFAOYSA-N", "inchi": "InChI=1/C36H30N2O3/c1-4-38(26-16-14-23(2)15-17-26)27-18-19-30-34(21-27)40-33-20-24(3)32(37-25-10-6-5-7-11-25)22-31(33)36(30)29-13-9-8-12-28(29)35(39)41-36/h5-22,37H,4H2,1-3H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NC=5C=CC=CC5)C)N(C6=CC=C(C=C6)C)CC)C=7C=CC=CC17"}, {"compound_id": 3228111, "pref_name": "4-BUTOXYPHENYLACETAMIDE", "inchikey": "RSMPEQBSFXBQMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H2,13,14)", "smiles": "CCCCOc1ccc(CC(=O)N)cc1"}, {"compound_id": 3217469, "pref_name": "3,5-DICHLOROBENZOYL CHLORIDE", "inchikey": "GGHLXLVPNZMBQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl3O/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H", "smiles": "ClC(=O)c1cc(Cl)cc(Cl)c1"}, {"compound_id": 3427075, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-5-ETHYL-3H-IMIDAZO[4,5-C]PYRIDIN-4(5H)-ONE ", "inchikey": "YQXLJCKCRTVBBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N7O/c1-3-5-10-23-27-22-15-16-32(4-2)26(34)24(22)33(23)17-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-28-30-31-29-25/h6-9,11-16H,3-5,10,17H2,1-2H3,(H,28,29,30,31)", "smiles": "CCCCc1nc2C=CN(CC)C(=O)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3244354, "pref_name": "3-CHLORO-4-[[4-[[2-(DIMETHYLAMINO)ETHYL]ETHYLAMINO]PHENYL]AZO]-N,N,N-TRIMETHYLANILINIUM THIOCYANATE", "inchikey": "NWDJSTAZDMHVEI-UHFFFAOYSA-M", "inchi": "InChI=1/C21H31ClN5.CHNS/c1-7-26(15-14-25(2)3)18-10-8-17(9-11-18)23-24-21-13-12-19(16-20(21)22)27(4,5)6;2-1-3/h8-13,16H,7,14-15H2,1-6H3;3H/q+1;/p-1", "smiles": "Clc2cc(ccc2N=Nc1ccc(cc1)N(CC)CCN(C)C)[N+](C)(C)C.[S-]C#N"}, {"compound_id": 3204218, "pref_name": "(2R)-2-[4-(4-METHYL-2-OXO-3H-THIOPHEN-5-YL)PHENYL]PROPANOIC ACID", "inchikey": "UCLJEKUGFLLCDU-SECBINFHSA-N", "inchi": "InChI=1S/C14H14O3S/c1-8-7-12(15)18-13(8)11-5-3-10(4-6-11)9(2)14(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)/t9-/m1/s1", "smiles": "CC1=C(c2ccc(cc2)[C@@H](C)C(=O)O)SC(=O)C1"}, {"compound_id": 3429370, "pref_name": "2-(4-(BIPHENYL-2-YLMETHOXY)-2-FLUOROPHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "SYHTXZXOPOUOID-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H29FN2O3/c34-29-20-26(39-21-24-11-7-8-14-27(24)22-9-3-1-4-10-22)16-17-28(29)32-35-30-19-23(33(37)38)15-18-31(30)36(32)25-12-5-2-6-13-25/h1,3-4,7-11,14-20,25H,2,5-6,12-13,21H2,(H,37,38)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4ccccc4c5ccccc5)cc3F)n2C6CCCCC6"}, {"compound_id": 3432466, "pref_name": "(1S,2R,4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-2-BROMOETHYL 10-HYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLATE ", "inchikey": "AHLQNVDOWHTRJP-UFNOZGALSA-N", "inchi": "InChI=1S/C32H51BrO3/c1-20-10-15-32(27(35)36-19-18-33)17-16-30(6)22(26(32)21(20)2)8-9-24-29(5)13-12-25(34)28(3,4)23(29)11-14-31(24,30)7/h8,20-21,23-26,34H,9-19H2,1-7H3/t20-,21+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCCBr"}, {"compound_id": 3255426, "pref_name": "TRIDECYLOXIRANE", "inchikey": "QMIBIXKZPBEGTE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-14-16-15/h15H,2-14H2,1H3", "smiles": "O1CC1CCCCCCCCCCCCC"}, {"compound_id": 3443971, "pref_name": "TRANS-1-((2R,4R)-2-BENZHYDRYL-1,3-DIOXOLAN-4-YL)-N,N,N-TRIMETHYLMETHANAMINIUM IODIDE", "inchikey": "QQVODEDJDRXHCO-OVAHNPOGSA-M", "inchi": "InChI=1S/C20H26NO2.HI/c1-21(2,3)14-18-15-22-20(23-18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,18-20H,14-15H2,1-3H3;1H/q+1;/p-1/t18-,20-;/m1./s1", "smiles": "[I-].C[N+](C)(C)C[C@@H]1CO[C@H](O1)C(c2ccccc2)c3ccccc3"}, {"compound_id": 3196981, "pref_name": "O-CHLOROANISOLE", "inchikey": "QGRPVMLBTFGQDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3", "smiles": "COc1c(Cl)cccc1"}, {"compound_id": 3243513, "pref_name": "9'-DESMETHYLGRANISETRON", "inchikey": "GHVQAOGYNZNTIA-YHWZYXNKSA-N", "inchi": "InChI=1S/C17H22N4O/c1-21-12-5-4-6-13(21)10-11(9-12)18-17(22)16-14-7-2-3-8-15(14)19-20-16/h2-3,7-8,11-13H,4-6,9-10H2,1H3,(H,18,22)(H,19,20)/t11?,12-,13+", "smiles": "CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c1c2ccccc2[nH]n1"}, {"compound_id": 3251633, "pref_name": "5-BROMO-7-NITROINDOLINE", "inchikey": "VXKXMHDXFLFIFI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7BrN2O2/c9-6-3-5-1-2-10-8(5)7(4-6)11(12)13/h3-4,10H,1-2H2", "smiles": "O=[N+]([O-])C1=CC(Br)=CC2=C1NCC2"}, {"compound_id": 3246394, "pref_name": "2-CHLORO-4,5-DIFLUOROBENZOIC ACID", "inchikey": "CGFMLBSNHNWJAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3ClF2O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)", "smiles": "OC(=O)c1cc(F)c(F)cc1Cl"}, {"compound_id": 3259824, "pref_name": "HEXAMETHYLDISILANE", "inchikey": "NEXSMEBSBIABKL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H18Si2/c1-7(2,3)8(4,5)6/h1-6H3", "smiles": "C[Si](C)(C)[Si](C)(C)C"}, {"compound_id": 3234625, "pref_name": "2-ETHYLHEXYL DIHYDROGEN PHOSPHATE", "inchikey": "LJKDOMVGKKPJBH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19O4P/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)", "smiles": "CCCCC(CC)COP(=O)(O)O"}, {"compound_id": 3214252, "pref_name": "CYCLOHEXANOL, 1-METHYL-2-(1-METHYLPROPYL)-, 1-ACETATE", "inchikey": "NRQHBELEOZLJOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-5-10(2)12-8-6-7-9-13(12,4)15-11(3)14/h10,12H,5-9H2,1-4H3", "smiles": "CCC(C)C1CCCCC1(C)OC(C)=O"}, {"compound_id": 3445783, "pref_name": "(4-METHYL-2-THIOXO-3-O-TOLYL-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(M-TOLYL)METHANONE", "inchikey": "LQPFYOKLKALXGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2OS/c1-13-7-6-9-16(11-13)18(22)20-12-15(3)21(19(20)23)17-10-5-4-8-14(17)2/h4-12H,1-3H3", "smiles": "CC1=CN(C(=O)c2cccc(C)c2)C(=S)N1c3ccccc3C"}, {"compound_id": 3243490, "pref_name": "N-(3-((PHENYLAMINO)SULPHONYL)PHENYL)ACETAMIDE", "inchikey": "VCVHGNYXAKLDLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O3S/c1-11(17)15-13-8-5-9-14(10-13)20(18,19)16-12-6-3-2-4-7-12/h2-10,16H,1H3,(H,15,17)", "smiles": "CC(=O)Nc1cc(ccc1)S(=O)(=O)Nc1ccccc1"}, {"compound_id": 3451214, "pref_name": "DIETHYL4-(4-(3-(4-CYANOPHENYL)UREIDO)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "XZHYUUQFXCRSAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4O5/c1-5-35-25(32)22-16(3)29-17(4)23(26(33)36-6-2)24(22)19-9-13-21(14-10-19)31-27(34)30-20-11-7-18(15-28)8-12-20/h7-14,24,29H,5-6H2,1-4H3,(H2,30,31,34)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(NC(=O)Nc3ccc(cc3)C#N)cc2)C(=O)OCC)C"}, {"compound_id": 3217108, "pref_name": "3,7-DIMETHYL-1-OCTYL ACETATE", "inchikey": "XFPXWDJICXBWRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3", "smiles": "CC(C)CCCC(C)CCOC(C)=O"}, {"compound_id": 2126985, "pref_name": "ILS-920", "inchikey": "MEHAQNIQDYZFHE-KRWDJPGYSA-N", "inchi": "InChI=1S/C58H88N2O14/c1-34-26-44-22-23-46(60(74-44)42-16-12-11-13-17-42)35(2)28-38(5)52(63)54(71-10)53(64)39(6)29-36(3)49(62)33-50(37(4)30-41-20-24-48(61)51(31-41)70-9)72-57(67)47-18-14-15-25-59(47)56(66)55(65)58(68)40(7)19-21-43(73-58)32-45(27-34)69-8/h11-13,16-17,26,29,35-38,40-41,43-48,50-51,53-54,61,64,68H,14-15,18-25,27-28,30-33H2,1-10H3/b34-26-,39-29+/t35-,36+,37+,38+,40+,41-,43-,44+,45+,46-,47-,48+,50-,51+,53+,54-,58+/m0/s1", "smiles": "CO[C@@H]1C/C(C)=C\\[C@H]2CC[C@@H]([C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]3CC[C@@H](O)[C@H](OC)C3)OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)C1)N(c1ccccc1)O2"}, {"compound_id": 3196892, "pref_name": "MILACAINIDE", "inchikey": "YYGZCHLVUTUNGZ-MRXNPFEDSA-N", "inchi": "InChI=1S/C19H25N3O/c1-14-7-4-8-15(2)18(14)22(19(23)16(3)20)12-6-10-17-9-5-11-21-13-17/h4-5,7-9,11,13,16H,6,10,12,20H2,1-3H3/t16-/m1/s1", "smiles": "C[C@@H](N)C(=O)N(CCCc1cccnc1)c2c(C)cccc2C"}, {"compound_id": 3257619, "pref_name": "METHYL (\u00b1)-2-(2,4-DICHLOROPHENOXY)PROPIONATE", "inchikey": "SCHCPDWDIOTCMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10Cl2O3/c1-6(10(13)14-2)15-9-4-3-7(11)5-8(9)12/h3-6H,1-2H3", "smiles": "O=C(OC)C(OC1=CC=C(Cl)C=C1Cl)C"}, {"compound_id": 3226374, "pref_name": "FENADIAZOLE", "inchikey": "WJFSTGPEIDADII-SOFGYWHQSA-N", "inchi": "InChI=1S/C8H6N2O2/c11-7-4-2-1-3-6(7)8-10-9-5-12-8/h1-4H,5H2/b8-6+", "smiles": "O=C1C=CC=CC1=C2NN=CO2"}, {"compound_id": 3219560, "pref_name": "3-PYRIDINECARBONITRILE, 1,2-DIHYDRO-6-HYDROXY-5-[(4-METHOXY-2-NITROPHENYL)AZO]-4-METHYL-2-OXO-", "inchikey": "RIECVLDMNHKXER-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N5O5/c1-7-9(6-15)13(20)16-14(21)12(7)18-17-10-4-3-8(24-2)5-11(10)19(22)23/h3-5,17H,1-2H3,(H,16,20,21)/b18-12+", "smiles": "COc1cc(c(N/N=C2/C(=O)NC(=O)C(=C2C)C#N)cc1)[N+](=O)[O-]"}, {"compound_id": 3442811, "pref_name": "N-(6-CHLORO-2-METHOXY-ACRIDIN-9-YL)-N'-[3-(6-CHLORO-2-METHOXY-ACRIDIN-9-YLAMINO)-PROPYL]-PROPANE-1,3-DIAMINE TRIS(ACETATE)", "inchikey": "WIJFFZPJFAGKBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H33Cl2N5O2.3C2H4O2/c1-42-23-7-11-29-27(19-23)33(25-9-5-21(35)17-31(25)40-29)38-15-3-13-37-14-4-16-39-34-26-10-6-22(36)18-32(26)41-30-12-8-24(43-2)20-28(30)34;3*1-2(3)4/h5-12,17-20,37H,3-4,13-16H2,1-2H3,(H,38,40)(H,39,41);3*1H3,(H,3,4)", "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46)c2c1.CC(=O)O.CC(=O)O.CC(=O)O"}, {"compound_id": 3262425, "pref_name": "PANCRATISTATIN", "inchikey": "VREZDOWOLGNDPW-ALTGWBOUSA-N", "inchi": "InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1", "smiles": "O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@@H]1O"}, {"compound_id": 3433909, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2-ETHYL-6-METHYLPHENYL)DIAZENYL)(NITRO)-METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "QRONPBUGCATMOM-NVGBRHKGSA-N", "inchi": "InChI=1S/C19H21ClN6O2/c1-3-15-6-4-5-13(2)17(15)23-24-19(26(27)28)18-21-9-10-25(18)12-14-7-8-16(20)22-11-14/h4-8,11,21H,3,9-10,12H2,1-2H3/b19-18+,24-23+", "smiles": "CCc1cccc(C)c1N=N\\C(=C/2\\NCCN2Cc3ccc(Cl)nc3)\\[N+](=O)[O-]"}, {"compound_id": 2125362, "pref_name": "TAVABOROLE", "inchikey": "LFQDNHWZDQTITF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2", "smiles": "OB1OCc2cc(F)ccc21"}, {"compound_id": 3196769, "pref_name": "(2?)-D-GLUCO-HEPTONIC ACID, POTASSIUM SALT", "inchikey": "KWMLJOLKUYYJFJ-QYESYBIKSA-N", "inchi": "InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6-/m0/s1", "smiles": "[K+].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O"}, {"compound_id": 3215977, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(4-ETHOXYPHENYL)-3-HYDROXY-", "inchikey": "FYJKEJZGNQVNLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO3/c1-2-23-16-9-7-15(8-10-16)20-19(22)17-11-13-5-3-4-6-14(13)12-18(17)21/h3-12,21H,2H2,1H3,(H,20,22)", "smiles": "CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1"}, {"compound_id": 3438081, "pref_name": "1,2-BIS(4-CHLOROPHENYL)-N-(3,4-DICHLOROPHENYL)-5-HYDROXY-3-OXO-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "NTMMFUDSCYZKKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13Cl4N3O3/c23-12-1-6-15(7-2-12)28-21(31)19(20(30)27-14-5-10-17(25)18(26)11-14)22(32)29(28)16-8-3-13(24)4-9-16/h1-11,31H,(H,27,30)", "smiles": "OC1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N(N1c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3440544, "pref_name": "METHYL ISONICOTINATE", "inchikey": "OLXYLDUSSBULGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3", "smiles": "COC(=O)c1ccncc1"}, {"compound_id": 3251163, "pref_name": "PIPERONAL ACETONE", "inchikey": "XIYPXOFSURQTTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3/b3-2+", "smiles": "CC(=O)/C=C/c1cc2c(OCO2)cc1"}, {"compound_id": 3221221, "pref_name": "PHENOL, 2,6-BIS(2-METHYLPROPYL)-", "inchikey": "JRPBSTGRRSTANR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-10(2)8-12-6-5-7-13(14(12)15)9-11(3)4/h5-7,10-11,15H,8-9H2,1-4H3", "smiles": "CC(C)Cc1cccc(CC(C)C)c1O"}, {"compound_id": 3447874, "pref_name": "OBLONGANOSIDE F", "inchikey": "KZGZUWRLLUWUNP-LFHUUDKLSA-N", "inchi": "InChI=1S/C41H64O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,22-34,42-48,50H,1,9-19H2,2-7H3/t22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32?,33+,34+,37+,38-,39-,40-,41+/m1/s1", "smiles": "CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C4C5[C@](C)(O)C(=C)CC[C@@]5(CC[C@@]34C)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O"}, {"compound_id": 3456755, "pref_name": "1-(3,4-DIHYDRO-3-(4-CHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YL)-QUINAZOLIN-4-YL)PROPAN-2-ONE", "inchikey": "VLWAWFHZQYVYOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClN5O/c1-13(26)10-18-16-4-2-3-5-17(16)23-19(24-12-21-11-22-24)25(18)15-8-6-14(20)7-9-15/h2-9,11-12,18H,10H2,1H3", "smiles": "CC(=O)CC1N(C(=Nc2ccccc12)n3cncn3)c4ccc(Cl)cc4"}, {"compound_id": 3213182, "pref_name": "6-METHYL-4-OXO-5,6-DIHYDRO-4H-THIENO[2,3-B]THIOPYRAN-2-SULFONAMIDE", "inchikey": "QMNAQPMXDMLOLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3S3/c1-4-2-6(10)5-3-7(15(9,11)12)14-8(5)13-4/h3-4H,2H2,1H3,(H2,9,11,12)", "smiles": "CC1CC(=O)c2cc(sc2S1)S(N)(=O)=O"}, {"compound_id": 3454374, "pref_name": "4-BUTYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "IUKODSJEKDKXCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11Cl3N4/c1-2-3-4-5-13-6(8(9,10)11)15-7(12)14-5/h2-4H2,1H3,(H2,12,13,14,15)", "smiles": "CCCCc1nc(N)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 2123601, "pref_name": "DASATINIB", "inchikey": "ZBNZXTGUTAYRHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)", "smiles": "Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1"}, {"compound_id": 3257653, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 8 EO", "inchikey": "VQQDNEKMVWRUHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H72O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-40-19-21-42-23-25-44-27-29-46-31-32-47-30-28-45-26-24-43-22-20-41-18-16-36(39)48-34-35(38)33-37/h35,37-38H,2-34H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3438717, "pref_name": "N-[(E)-1-(1H-BENZIMIDAZOL-2-YL)-2-(4-METHOXYPHENYL)VINYL]BENZAMIDE", "inchikey": "SDSKUNAIXSLGMO-RCCKNPSSSA-N", "inchi": "InChI=1S/C23H19N3O2/c1-28-18-13-11-16(12-14-18)15-21(26-23(27)17-7-3-2-4-8-17)22-24-19-9-5-6-10-20(19)25-22/h2-15H,1H3,(H,24,25)(H,26,27)/b21-15+", "smiles": "COc1ccc(\\C=C(\\NC(=O)c2ccccc2)/c3nc4ccccc4[nH]3)cc1"}, {"compound_id": 2320801, "pref_name": "PHENOLPHTHALEIN", "inchikey": "KJFMBFZCATUALV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H", "smiles": "O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21"}, {"compound_id": 3219715, "pref_name": "2,4'-DICHLOROBENZOPHENONE", "inchikey": "YXMYPHLWXBXNFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2O/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H", "smiles": "Clc1ccc(cc1)C(=O)c1ccccc1Cl"}, {"compound_id": 3436388, "pref_name": "5,5-DIMETHYL-2-(N-4-PHENYLSULFONYL)-1,3,2-DIAZAPHOSPHORINANE-2-OXIDE", "inchikey": "LFPCMQNMCIXBTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N4O3PS/c1-11(2)7-13-19(16,14-8-11)15-9-3-5-10(6-4-9)20(12,17)18/h3-6H,7-8H2,1-2H3,(H2,12,17,18)(H3,13,14,15,16)", "smiles": "CC1(C)CNP(=O)(Nc2ccc(cc2)S(=O)(=O)N)NC1"}, {"compound_id": 3217978, "pref_name": "HEXAHYDRO-2,4,6-TRIMETHYL-1,3,5-TRIAZINE", "inchikey": "MZSSRMMSFLVKPK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15N3/c1-4-7-5(2)9-6(3)8-4/h4-9H,1-3H3", "smiles": "N1C(NC(NC1C)C)C"}, {"compound_id": 3210573, "pref_name": "POLY(AZELAIC ACID-CO-DIPROPYLENE GLYCOL)", "inchikey": "KXBZVMKDYRZZOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4.C6H14O3/c10-8(11)6-4-2-1-3-5-7-9(12)13;7-3-1-5-9-6-2-4-8/h1-7H2,(H,10,11)(H,12,13);7-8H,1-6H2", "smiles": "OCCCOCCCO.OC(=O)CCCCCCCC(O)=O"}, {"compound_id": 3456105, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-(PHENYLTHIO)PHENYL)ACETAMIDE", "inchikey": "UMKDPULTOVGORI-OBGWFSINSA-N", "inchi": "InChI=1S/C16H16N2O2S/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Sc2ccccc2"}, {"compound_id": 3210955, "pref_name": "MALONIC ACID, BENZYLIDENE-", "inchikey": "KXTAOXNYQGASTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)", "smiles": "OC(=O)C(=Cc1ccccc1)C(=O)O"}, {"compound_id": 3226294, "pref_name": "CYCLODODECOXAZOLE, 4,5,6,7,8,9,10,11,12,13-DECAHYDRO-", "inchikey": "LUVGCXAXOHXTEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO/c1-2-4-6-8-10-13-12(14-11-15-13)9-7-5-3-1/h11H,1-10H2", "smiles": "C1CCCCCc2ncoc2CCCC1"}, {"compound_id": 3434507, "pref_name": "2BETA-(2-MERCAPTOETHOXY)CLOVAN-9ALPHA-OL", "inchikey": "ULXFCGJGNVTKMU-AUOOEQCUSA-N", "inchi": "InChI=1S/C17H30O2S/c1-15(2)10-14(19-8-9-20)17-7-5-13(18)16(3,11-17)6-4-12(15)17/h12-14,18,20H,4-11H2,1-3H3/t12-,13+,14-,16-,17-/m0/s1", "smiles": "CC1(C)C[C@H](OCCS)[C@]23CC[C@@H](O)[C@@](C)(CC[C@@H]12)C3"}, {"compound_id": 3451843, "pref_name": "N-(2-BROMOBENZYL)-2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)ACETAMIDE", "inchikey": "PUKNEDHQWXEEIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19BrN4O3S/c1-13-20-19(15-8-4-6-10-17(15)29(27,28)24(20)2)23-25(13)12-18(26)22-11-14-7-3-5-9-16(14)21/h3-10H,11-12H2,1-2H3,(H,22,26)", "smiles": "CN1c2c(C)n(CC(=O)NCc3ccccc3Br)nc2c4ccccc4S1(=O)=O"}, {"compound_id": 3216519, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[[(1S,5S)-2-METHYL-3-OXO-5-PROPAN-2-YL-2-BICYCLO[3.1.0]HEXANYL]OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "BMPWRVNLYWBHGK-ZNJAXHRXSA-N", "inchi": "InChI=1S/C16H24O8/c1-6(2)16-4-7(16)15(3,8(17)5-16)24-14-11(20)9(18)10(19)12(23-14)13(21)22/h6-7,9-12,14,18-20H,4-5H2,1-3H3,(H,21,22)/t7-,9+,10+,11-,12+,14?,15?,16+/m1/s1", "smiles": "CC(C)[C@]12C[C@@H]2C(C)(C(=O)C1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3458686, "pref_name": "3-AMINO-6-IODO-2-(THIOPHEN-2-YL)-QUINAZOLIN-4(3H)-ONE", "inchikey": "NAARGNAPJVGCRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9IN2OS/c1-16-12(11-3-2-6-18-11)15-10-5-4-8(14)7-9(10)13(16)17/h2-7H,1H3", "smiles": "CN1C(=O)c2cc(I)ccc2N=C1c3cccs3"}, {"compound_id": 3436204, "pref_name": "6-CHLORO-2-(4-CHLOROPHENYL)-8-METHYL-4H-CHROMEN-4-ONE", "inchikey": "BHJVSWBZCCUEKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl2O2/c1-9-6-12(18)7-13-14(19)8-15(20-16(9)13)10-2-4-11(17)5-3-10/h2-8H,1H3", "smiles": "Cc1cc(Cl)cc2C(=O)C=C(Oc12)c3ccc(Cl)cc3"}, {"compound_id": 3454227, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-HEPTANOYLBENZOHYDRAZIDE", "inchikey": "DRTPIQPHIFZFNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27ClN2O2/c1-5-6-7-8-13-16(22)20-21(18(2,3)4)17(23)14-11-9-10-12-15(14)19/h9-12H,5-8,13H2,1-4H3,(H,20,22)", "smiles": "CCCCCCC(=O)NN(C(=O)c1ccccc1Cl)C(C)(C)C"}, {"compound_id": 3255278, "pref_name": "4-AMINOBUTYRATE ETHYL HYDROCHLORIDE", "inchikey": "CXVQSUBJMYZELD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO2.ClH/c1-2-9-6(8)4-3-5-7;/h2-5,7H2,1H3;1H", "smiles": "Cl.O=C(OCC)CCCN"}, {"compound_id": 3207283, "pref_name": "N5-[IMINO(NITROAMINO)METHYL]-N2-[(PHENYLMETHOXY)CARBONYL]-L-ORNITHINE", "inchikey": "BZPCSFNCKORLQG-NSHDSACASA-N", "inchi": "InChI=1/C14H19N5O6/c15-13(18-19(23)24)16-8-4-7-11(12(20)21)17-14(22)25-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,22)(H,20,21)(H3,15,16,18)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCCNC(=N)N[N+](=O)[O-]"}, {"compound_id": 3208656, "pref_name": "3,3-BIS(4-HYDROXYPHENYL)-N-HEXANE", "inchikey": "REYSHDMIUDQSOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O2/c1-3-13-18(4-2,14-5-9-16(19)10-6-14)15-7-11-17(20)12-8-15/h5-12,19-20H,3-4,13H2,1-2H3", "smiles": "CCCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3256200, "pref_name": "(2S)-1,3,4,5,6,7-HEXAHYDRO-1,1,5,5-TETRAMETHYL-2H-2,4A-METHANONAPHTHALENE-8-", "inchikey": "WKKCENUZQQZVOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O2/c1-12(19)20-11-13-6-8-16(2,3)18-9-7-14(10-18)17(4,5)15(13)18/h14H,6-11H2,1-5H3/t14-,18?/m0/s1", "smiles": "CC(=O)OCC1=C2C(C)(C)[C@H]3CCC2(C3)C(C)(C)CC1"}, {"compound_id": 3438320, "pref_name": "3-ACETYL-5-(4-FLUOROPHENYL)-2-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,3,4-OXADIAZOLE", "inchikey": "RRVYRFUKQYOBCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FN2O3/c1-10(20)19-16(12-4-8-14(21)9-5-12)22-15(18-19)11-2-6-13(17)7-3-11/h2-9,16,21H,1H3", "smiles": "CC(=O)N1N=C(OC1c2ccc(O)cc2)c3ccc(F)cc3"}, {"compound_id": 3240903, "pref_name": "4,4'-ISOPROPYLIDENEBIS[(ALLYLOXY)BENZENE]", "inchikey": "SCZZNWQQCGSWSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H24O2/c1-5-15-22-19-11-7-17(8-12-19)21(3,4)18-9-13-20(14-10-18)23-16-6-2/h5-14H,1-2,15-16H2,3-4H3", "smiles": "O(C1=CC=C(C=C1)C(C2=CC=C(OCC=C)C=C2)(C)C)CC=C"}, {"compound_id": 3440344, "pref_name": "(E)-N-(4-((CYCLOPROPYLMETHOXYIMINO)METHYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "RYMKGACMWHNCJE-LSHDLFTRSA-N", "inchi": "InChI=1S/C19H17F2N3O3/c20-15-2-1-3-16(21)17(15)18(25)24-19(26)23-14-8-6-12(7-9-14)10-22-27-11-13-4-5-13/h1-3,6-10,13H,4-5,11H2,(H2,23,24,25,26)/b22-10+", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(\\C=N\\OCC3CC3)cc2"}, {"compound_id": 3254640, "pref_name": "ALPHA,ALPHA-DIMETHYLBENZYL PERBENZOATE", "inchikey": "IXDKAJLKGJBFHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O3/c1-16(2,14-11-7-4-8-12-14)19-18-15(17)13-9-5-3-6-10-13/h3-12H,1-2H3", "smiles": "CC(C)(OOC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3241837, "pref_name": "SODIUM 2-[[4-[3-(4,5-DICHLORO-2-METHYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]PHENYL]SULPHONYL]ETHANESULPHONATE", "inchikey": "ZRHVIBPVGBXNFG-UHFFFAOYSA-M", "inchi": "InChI=1/C18H18Cl2N2O5S2.Na/c1-12-10-16(19)17(20)11-15(12)18-6-7-22(21-18)13-2-4-14(5-3-13)28(23,24)8-9-29(25,26)27;/h2-5,10-11H,6-9H2,1H3,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCS(=O)(=O)C1=CC=C(C=C1)N2N=C(C=3C=C(Cl)C(Cl)=CC3C)CC2"}, {"compound_id": 3446427, "pref_name": "4-(7-CHLORO-4-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-2-YL)MORPHOLINE", "inchikey": "RUDCSVOWBDFYBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClN4O/c18-15-5-4-13-14(21-6-2-1-3-7-21)12-16(20-17(13)19-15)22-8-10-23-11-9-22/h4-5,12H,1-3,6-11H2", "smiles": "Clc1ccc2c(cc(nc2n1)N3CCOCC3)N4CCCCC4"}, {"compound_id": 3234999, "pref_name": "5-(1H-INDOL-3-YLMETHYL)-3-PHENYL-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "KZXRWWVROVHSPI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15N3OS/c22-17-16(10-12-11-19-15-9-5-4-8-14(12)15)20-18(23)21(17)13-6-2-1-3-7-13/h1-9,11,16,19H,10H2,(H,20,23)", "smiles": "O=C1N(C=2C=CC=CC2)C(=S)NC1CC3=CNC=4C=CC=CC43"}, {"compound_id": 3202497, "pref_name": "BENZALDEHYDE GLYCERYL ACETAL", "inchikey": "FSDPQZPRLPFVLK-TWGQIWQCSA-N", "inchi": "InChI=1S/C10H12O3/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-6,10-13H,7H2/b9-6-", "smiles": "OCC(O)C(/O)=C/c1ccccc1"}, {"compound_id": 3256799, "pref_name": "2,2,4,6-TETRACHLORO-2,2-DIHYDRO-1,3,5,2-TRIAZAPHOSPHORINE", "inchikey": "VAQAOFHJZRLVEI-UHFFFAOYSA-N", "inchi": "InChI=1/C2H2Cl4N3P/c3-1-7-2(4)9-10(5,6)8-1/h10H,(H,7,8,9)", "smiles": "ClC=1N=C(Cl)NP(Cl)(Cl)N1"}, {"compound_id": 3255799, "pref_name": "CLOFIBRIC ACID", "inchikey": "TXCGAZHTZHNUAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)", "smiles": "CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O"}, {"compound_id": 3442286, "pref_name": "(S)-2,3,6,7-TETRAMETHOXY-12,13,13A,14-TETRAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-9(11H)-ONE", "inchikey": "MMNHABZSGBGAFC-ZDUSSCGKSA-N", "inchi": "InChI=1S/C24H25NO5/c1-27-19-9-14-15(10-20(19)28-2)17-8-13-6-5-7-25(13)24(26)23(17)18-12-22(30-4)21(29-3)11-16(14)18/h9-13H,5-8H2,1-4H3/t13-/m0/s1", "smiles": "COc1cc2c3C[C@@H]4CCCN4C(=O)c3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 3260515, "pref_name": "IOSULAMIDE", "inchikey": "OZKKEKFKXIOSIV-UHFFFAOYSA-N", "inchi": "InChI=1/C28H28I6N4O10S/c1-5-37(11(3)39)25-19(31)15(27(43)44)17(29)23(21(25)33)35-13(41)7-9-49(47,48)10-8-14(42)36-24-18(30)16(28(45)46)20(32)26(22(24)34)38(6-2)12(4)40/h5-10H2,1-4H3,(H,35,41)(H,36,42)(H,43,44)(H,45,46)", "smiles": "O=C(O)C1=C(I)C(NC(=O)CCS(=O)(=O)CCC(=O)NC=2C(I)=C(C(=O)O)C(I)=C(C2I)N(C(=O)C)CC)=C(I)C(=C1I)N(C(=O)C)CC"}, {"compound_id": 3226967, "pref_name": "3-(METHANESULFONYL)PROPYL 4-METHYLBENZENE-1-SULFONATE", "inchikey": "AXUFUWARAAYMCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O5S2/c1-10-4-6-11(7-5-10)18(14,15)16-8-3-9-17(2,12)13/h4-7H,3,8-9H2,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)OCCCS(C)(=O)=O"}, {"compound_id": 3206192, "pref_name": "2-(4-FLUOROPHENYL)-5-[(5-IODO-2-METHYLPHENYL)METHYL]THIOPHENE", "inchikey": "MGXZKAYHSITHMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14FIS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11H2,1H3", "smiles": "Cc1ccc(I)cc1Cc1ccc(s1)-c1ccc(F)cc1"}, {"compound_id": 3237167, "pref_name": "ACETOXON", "inchikey": "ZRCQYAQOWIQUBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17O5PS/c1-4-11-8(9)7-15-14(10,12-5-2)13-6-3/h4-7H2,1-3H3", "smiles": "CCOC(=O)CS[P](=O)(OCC)OCC"}, {"compound_id": 3230927, "pref_name": "TRISODIUM 7-[[4-CHLORO-6-[PHENYL(SULPHONATOMETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "WIZBPMQAMJNOHO-UHFFFAOYSA-K", "inchi": "InChI=1/C27H22ClN7O11S3.3Na/c1-46-18-8-10-20(21(13-18)48(40,41)42)33-34-23-22(49(43,44)45)12-15-11-16(7-9-19(15)24(23)36)29-26-30-25(28)31-27(32-26)35(14-47(37,38)39)17-5-3-2-4-6-17;;;/h2-13,36H,14H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(OC)=CC=C1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)CS(=O)(=O)[O-]"}, {"compound_id": 3435257, "pref_name": "PODOPHYLLOTOXONE", "inchikey": "ISCQYPPCSYRZOT-BKTGTZMESA-N", "inchi": "InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)c4cc5OCOc5cc24"}, {"compound_id": 3444489, "pref_name": "4-(3-OXO-3-(N-(5-(N-PHENYLSULFAMOYL)NAPHTHALEN-1-YL)ETHYLSULFONAMIDO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "UQOAEZFEGLLZFN-HTXNQAPBSA-N", "inchi": "InChI=1S/C31H28N2O9S2/c1-4-43(37,38)33(31(36)19-17-23-16-18-28(41-21(2)34)29(20-23)42-22(3)35)27-14-8-13-26-25(27)12-9-15-30(26)44(39,40)32-24-10-6-5-7-11-24/h5-20,32H,4H2,1-3H3/b19-17+", "smiles": "CCS(=O)(=O)N(C(=O)\\C=C\\c1ccc(OC(=O)C)c(OC(=O)C)c1)c2cccc3c(cccc23)S(=O)(=O)Nc4ccccc4"}, {"compound_id": 3460590, "pref_name": "METHYL 2-(1,3-DIHYDROISOINDOL-2-YL)ACETATE", "inchikey": "GGHAXPASEHFKLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-14-11(13)8-12-6-9-4-2-3-5-10(9)7-12/h2-5H,6-8H2,1H3", "smiles": "COC(=O)CN1Cc2ccccc2C1"}, {"compound_id": 3222936, "pref_name": "CARBURAZEPAM", "inchikey": "HFFJORVBQWPILU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)", "smiles": "O=C(N)N1CC(=O)N(C2=CC=C(Cl)C=C2C1C=3C=CC=CC3)C"}, {"compound_id": 3438725, "pref_name": "N-[(4-CHLOROPHENYL)SULFONYL]-2-[(4-METHYL-2-OXO-2HCHROMEN-7-YL)OXY]ACETOHYDRAZIDE", "inchikey": "BXIULKVAMBCUPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O6S/c1-11-2-5-13(6-3-11)28(24,25)21-20-17(22)10-26-12-4-7-14-15(19)9-18(23)27-16(14)8-12/h2-9,21H,10H2,1H3,(H,20,22)", "smiles": "Cc1ccc(cc1)S(=O)(=O)NNC(=O)COc2ccc3C(=CC(=O)Oc3c2)Cl"}, {"compound_id": 3250074, "pref_name": "UR-144", "inchikey": "NBMMIBNZVQFQEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3", "smiles": "CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C"}, {"compound_id": 3206766, "pref_name": "IONOMYCIN", "inchikey": "PGHMRUGBZOYCAA-ADZNBVRBSA-N", "inchi": "InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47)/b13-11+,34-24-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1", "smiles": "C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(/[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)[C@H]2CC[C@@](O2)(C)[C@@H](C)O)O)O)O"}, {"compound_id": 3227128, "pref_name": "PENTANE, 1,5-DIIODO-", "inchikey": "IAEOYUUPFYJXHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10I2/c6-4-2-1-3-5-7/h1-5H2", "smiles": "ICCCCCI"}, {"compound_id": 3216371, "pref_name": "CYCLOPROPANE, 1,1-DIETHYL-", "inchikey": "VUROAZUCSQPSOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14/c1-3-7(4-2)5-6-7/h3-6H2,1-2H3", "smiles": "CCC1(CC)CC1"}, {"compound_id": 3216474, "pref_name": "TRIBUTYLTHIOUREA", "inchikey": "UDYXMTORTDACTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28N2S/c1-4-7-10-14-13(16)15(11-8-5-2)12-9-6-3/h4-12H2,1-3H3,(H,14,16)", "smiles": "CCCCNC(=S)N(CCCC)CCCC"}, {"compound_id": 2125931, "pref_name": "BEGACESTAT", "inchikey": "PSXOKXJMVRSARX-SCSAIBSYSA-N", "inchi": "InChI=1S/C9H8ClF6NO3S2/c10-5-1-2-6(21-5)22(19,20)17-4(3-18)7(8(11,12)13)9(14,15)16/h1-2,4,7,17-18H,3H2/t4-/m1/s1", "smiles": "O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1"}, {"compound_id": 3208536, "pref_name": "N-METHYL-3-NITRO-N-PHENYL-4-[[4-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]PHENYL]AMINO]BENZENESULPHONAMIDE", "inchikey": "XCCIYECKBBTTIT-UHFFFAOYSA-N", "inchi": "InChI=1/C33H37N3O5S/c1-32(2,3)23-33(4,5)24-12-16-27(17-13-24)41-28-18-14-25(15-19-28)34-30-21-20-29(22-31(30)36(37)38)42(39,40)35(6)26-10-8-7-9-11-26/h7-22,34H,23H2,1-6H3", "smiles": "O=[N+]([O-])C1=CC(=CC=C1NC2=CC=C(OC3=CC=C(C=C3)C(C)(C)CC(C)(C)C)C=C2)S(=O)(=O)N(C=4C=CC=CC4)C"}, {"compound_id": 3451090, "pref_name": "N-(3,4-DIMETHOXYBENZYL)-4-(4-TERT-PENTYLPHENOXY)BENZAMIDE", "inchikey": "JMOLVPHADDOKKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31NO4/c1-6-27(2,3)21-10-14-23(15-11-21)32-22-12-8-20(9-13-22)26(29)28-18-19-7-16-24(30-4)25(17-19)31-5/h7-17H,6,18H2,1-5H3,(H,28,29)", "smiles": "CCC(C)(C)c1ccc(Oc2ccc(cc2)C(=O)NCc3ccc(OC)c(OC)c3)cc1"}, {"compound_id": 3237515, "pref_name": "7-AMINO-4-HYDROXY-3-[[3-METHYL-4-[(4-SULPHOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "VUYYBPQNFOUNSL-UHFFFAOYSA-N", "inchi": "InChI=1/C23H19N5O7S2/c1-13-10-17(5-9-20(13)27-25-16-3-6-18(7-4-16)36(30,31)32)26-28-22-21(37(33,34)35)12-14-11-15(24)2-8-19(14)23(22)29/h2-12,29H,24H2,1H3,(H,30,31,32)(H,33,34,35)", "smiles": "O=S(=O)(O)C1=CC=C(N=NC2=CC=C(N=NC=3C(O)=C4C=CC(N)=CC4=CC3S(=O)(=O)O)C=C2C)C=C1"}, {"compound_id": 3259480, "pref_name": "3,4-DIMETHOXYSALICYLIC ACID", "inchikey": "CJFQIVAOBBTJCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O5/c1-13-6-4-3-5(9(11)12)7(10)8(6)14-2/h3-4,10H,1-2H3,(H,11,12)", "smiles": "COc1c(OC)c(O)c(cc1)C(=O)O"}, {"compound_id": 3253073, "pref_name": "C13 ALCOHOL, 4 EO, 5 PO", "inchikey": "LBHMSXQEMYTKMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74O10/c1-7-8-9-10-11-12-13-14-15-16-17-19-41-27-32(2)43-29-34(4)45-31-36(6)46-30-35(5)44-28-33(3)42-26-25-40-24-23-39-22-21-38-20-18-37/h32-37H,7-31H2,1-6H3", "smiles": "CCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3240698, "pref_name": "CEFLUPRENAM", "inchikey": "XAKKNLNAJBNLPC-MAYKBZFQSA-N", "inchi": "InChI=1S/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/b5-4+,26-12-/t13-,18-,29?/m1/s1", "smiles": "CC[N+](C)(C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NOCF)/c3nc(sn3)N)SC1)C(=O)[O-])CC(=O)N"}, {"compound_id": 3458128, "pref_name": "3-((6-BENZYL-5-HYDROXY-2-OXO-4-PHENETHYLTETRAHYDROPYRIMIDIN-1(2H)-YL)METHYL)BENZONITRILE", "inchikey": "KVIQOVBLAYGLMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N3O2/c28-18-22-12-7-13-23(16-22)19-30-25(17-21-10-5-2-6-11-21)26(31)24(29-27(30)32)15-14-20-8-3-1-4-9-20/h1-13,16,24-26,31H,14-15,17,19H2,(H,29,32)", "smiles": "OC1C(CCc2ccccc2)NC(=O)N(Cc3cccc(c3)C#N)C1Cc4ccccc4"}, {"compound_id": 2321383, "pref_name": "SOTICLESTAT", "inchikey": "XKUZMIUSBMCVPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2", "smiles": "O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1"}, {"compound_id": 3200202, "pref_name": "HEXADECYLTRIMETHYLAMMONIUM BROMIDE", "inchikey": "LZZYPRNAOMGNLH-UHFFFAOYSA-M", "smiles": "[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 2125991, "pref_name": "BINODENOSON", "inchikey": "XJFMHMFFBSOEPR-DNZQAUTHSA-N", "inchi": "InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h6,8-10,12-13,16,25-27H,1-5,7H2,(H3,18,21,22,23)/b20-6+/t10-,12-,13-,16-/m1/s1", "smiles": "Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"}, {"compound_id": 3433078, "pref_name": "BILAWSONE", "inchikey": "ISTBADQWZSTTOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10O6/c21-15-9-5-1-3-7-11(9)17(23)19(25)13(15)14-16(22)10-6-2-4-8-12(10)18(24)20(14)26/h1-8,25-26H", "smiles": "OC1=C(C(=O)c2ccccc2C1=O)C3=C(O)C(=O)c4ccccc4C3=O"}, {"compound_id": 3430203, "pref_name": "2-(2-(2-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "OUEKZLVJJYLRTK-QOCHGBHMSA-N", "inchi": "InChI=1S/C19H18FN3O2S/c1-23-14(11-18(24)21-13-7-9-15(25-2)10-8-13)12-26-19(23)22-17-6-4-3-5-16(17)20/h3-10,12H,11H2,1-2H3,(H,21,24)/b22-19-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3ccccc3F)\\N2C)cc1"}, {"compound_id": 3457134, "pref_name": "4-CHLORO-3-ETHYL-N-(4-(4-ISOBUTYLPHENOXY)BENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "CMGHCEFIGOBNQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28ClN3O2/c1-5-21-22(25)23(28(4)27-21)24(29)26-15-18-8-12-20(13-9-18)30-19-10-6-17(7-11-19)14-16(2)3/h6-13,16H,5,14-15H2,1-4H3,(H,26,29)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(CC(C)C)cc3)cc2)c1Cl"}, {"compound_id": 3200909, "pref_name": "N-(CYCLOHEXYLCARBONIMIDOYL)-2-METHYLQUINOLIN-4-AMINE", "inchikey": "WLHLDTAFNKPYSI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19N3/c1-13-11-17(15-9-5-6-10-16(15)20-13)19-12-18-14-7-3-2-4-8-14/h5-6,9-11,14H,2-4,7-8H2,1H3", "smiles": "C(=NC1=CC(=NC=2C=CC=CC12)C)=NC3CCCCC3"}, {"compound_id": 3199367, "pref_name": "N,N,N',N',N'',N''-HEXAMETHYLMETHANETRIAMINE", "inchikey": "MUMVIYLVHVCYGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H19N3/c1-8(2)7(9(3)4)10(5)6/h7H,1-6H3", "smiles": "C[NH+](C)C([NH+](C)C)[NH+](C)C"}, {"compound_id": 3232938, "pref_name": "4-(1,2-DICHLORO-1,2,2-TRIFLUOROETHOXY)-2,2,3,3,4,4-HEXAFLUOROBUTANOIC ACID", "inchikey": "LXQALNRZYKVNKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HCl2F9O3/c7-4(13,14)5(8,15)20-6(16,17)3(11,12)2(9,10)1(18)19/h(H,18,19)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)(Cl)C(F)(F)Cl"}, {"compound_id": 3255346, "pref_name": "3-HYDROXYHEXANOIC ACID", "inchikey": "HPMGFDVTYHWBAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)", "smiles": "CCCC(O)CC(O)=O"}, {"compound_id": 2127161, "pref_name": "LEMBOREXANT", "inchikey": "MUGXRYIUWFITCP-PGRDOPGGSA-N", "inchi": "InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1", "smiles": "Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1"}, {"compound_id": 3199887, "pref_name": "METHYL OCTAHYDRO-5,5-DIMETHYL-2-NAPHTHOATE", "inchikey": "MQERFGBVCBSFOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-14(2)8-4-5-10-9-11(13(15)16-3)6-7-12(10)14/h11H,4-9H2,1-3H3", "smiles": "COC(=O)C1CCC2=C(CCCC2(C)C)C1"}, {"compound_id": 3453771, "pref_name": "5-(ISOBUTYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "DSWFUVZXBMYCMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3S2/c1-8(2)7-15-9-4-5-10(11-6-9)14-16(3,12)13/h4-6,8H,7H2,1-3H3", "smiles": "CC(C)CSc1ccc(OS(=O)(=O)C)nc1"}, {"compound_id": 3259734, "pref_name": "PENTANOIC ACID, BUTYL ESTER", "inchikey": "OKJADYKTJJGKDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCOC(=O)CCCC"}, {"compound_id": 3215019, "pref_name": "N\u00b3,N\u00b2\u2070,N\u00b2\u2070-TRIMETHYLPREGNANE-3,20-DIAMINE (PACHYSAMINE A)", "inchikey": "NLOJUKSOUNWUSW-HLSPMNIASA-N", "inchi": "InChI=1S/C24H44N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h16-22,25H,7-15H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23-,24+/m0/s1", "smiles": "C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)NC)C)C)N(C)C"}, {"compound_id": 3226960, "pref_name": "1,8-DIAMINO-2,7-DICHLORO-4,5-BIS[(4-METHYLPHENYL)AMINO]ANTHRAQUINONE", "inchikey": "WEDWGYBEXOZUHF-UHFFFAOYSA-N", "inchi": "InChI=1/C28H22Cl2N4O2/c1-13-3-7-15(8-4-13)33-19-11-17(29)25(31)23-21(19)27(35)22-20(34-16-9-5-14(2)6-10-16)12-18(30)26(32)24(22)28(23)36/h3-12,33-34H,31-32H2,1-2H3", "smiles": "O=C1C=2C(N)=C(Cl)C=C(NC3=CC=C(C=C3)C)C2C(=O)C=4C(=CC(Cl)=C(N)C14)NC5=CC=C(C=C5)C"}, {"compound_id": 3205718, "pref_name": "2,2,3,3,4,4,5,5,6,6-DECAFLUORO-6-[(TRIFLUOROETHENYL)OXY]HEXANENITRILE", "inchikey": "QCWQPRUOTXVNSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F13NO/c9-2(10)3(11)23-8(20,21)7(18,19)6(16,17)5(14,15)4(12,13)1-22", "smiles": "FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N"}, {"compound_id": 3254229, "pref_name": "2,5-HEXANEDIAMINE, 2,5-DIMETHYL-", "inchikey": "JWTVQZQPKHXGFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2/c1-7(2,9)5-6-8(3,4)10/h5-6,9-10H2,1-4H3", "smiles": "CC(C)(N)CCC(C)(C)N"}, {"compound_id": 3219121, "pref_name": "3-(4-METHYL-3-PENTEN-1-YL)-3-CYCLOHEXENE-1-CARBALDEHYDE", "inchikey": "RKXHUEKKGCBVSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-11(2)5-3-6-12-7-4-8-13(9-12)10-14/h5,7,10,13H,3-4,6,8-9H2,1-2H3", "smiles": "CC(C)=CCCC1=CCCC(C1)C=O"}, {"compound_id": 3440207, "pref_name": "2-[2-(BENZOOXAZOL-2-YLSULFANYLMETHYL)-PHENYL]-3-METHOXYACRYLICACID METHYL ESTER", "inchikey": "ZAWFKVSBTTWOGJ-RVDMUPIBSA-N", "inchi": "InChI=1S/C19H17NO4S/c1-22-11-15(18(21)23-2)14-8-4-3-7-13(14)12-25-19-20-16-9-5-6-10-17(16)24-19/h3-11H,12H2,1-2H3/b15-11+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CSc2oc3ccccc3n2"}, {"compound_id": 3430346, "pref_name": "(3,5-DIFLUOROBENZYL)-[2-(4-METHANESULFONYLPHENYL)-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]AMINE ", "inchikey": "XFPXXROUHYJETB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F5N3O2S/c1-30(28,29)15-4-2-12(3-5-15)18-26-16(19(22,23)24)9-17(27-18)25-10-11-6-13(20)8-14(21)7-11/h2-9H,10H2,1H3,(H,25,26,27)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NCc3cc(F)cc(F)c3)cc(n2)C(F)(F)F"}, {"compound_id": 3223496, "pref_name": "2-HYDROXY-3-(LACTOYLOXY)PROPYL MYRISTATE", "inchikey": "PXPMJHWVJIPKEP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23)25-15-18(22)16-26-20(24)17(2)21/h17-18,21-22H,3-16H2,1-2H3", "smiles": "O=C(OCC(O)COC(=O)C(O)C)CCCCCCCCCCCCC"}, {"compound_id": 3458330, "pref_name": "4-METHOXY-3-METHYLBENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "MBJKFAUPYMUFOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O4/c1-6-9-7(14-2)4-3-5-8(9)15-10(6)11(12)13/h3-5H,1-2H3,(H,12,13)", "smiles": "COc1cccc2oc(C(=O)O)c(C)c12"}, {"compound_id": 3209471, "pref_name": "3-HYDROXYBUTANAL", "inchikey": "HSJKGGMUJITCBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3", "smiles": "CC(O)CC=O"}, {"compound_id": 3212185, "pref_name": "2-CHLORO-1-NITRO-3-(TRIFLUOROMETHYL)BENZENE", "inchikey": "TWABRHQBRWLSSE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClF3NO2/c8-6-4(7(9,10)11)2-1-3-5(6)12(13)14/h1-3H", "smiles": "O=[N+]([O-])C1=CC=CC(=C1Cl)C(F)(F)F"}, {"compound_id": 3239946, "pref_name": "PYRAZINE, 2,3-DIETHYL-5-METHYL-", "inchikey": "PSINWXIDJYEXLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3", "smiles": "CCc1c(CC)nc(C)cn1"}, {"compound_id": 3230696, "pref_name": "DIMETHIRIMOL", "inchikey": "CJHXCRMKMMBYJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15)", "smiles": "CCCCC1=C(NC(=NC1=O)N(C)C)C"}, {"compound_id": 3429276, "pref_name": "2-BENZYLIDENE-4,6-DIHYDROXYBENZOFURAN-3(2H)-ONE ", "inchikey": "IVVNIXHMQKNNTE-MLPAPPSSSA-N", "inchi": "InChI=1S/C15H10O4/c16-10-7-11(17)14-12(8-10)19-13(15(14)18)6-9-4-2-1-3-5-9/h1-8,16-17H/b13-6-", "smiles": "Oc1cc(O)c2C(=O)\\C(=C\\c3ccccc3)\\Oc2c1"}, {"compound_id": 3248858, "pref_name": "AMISULPRIDE-MET 18 -388", "inchikey": "OFFUIJBSGLDLGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O8S/c1-3-26(23,24)12-6-8(11(25-2)7-9(12)16)14(20)17-10(15(21)22)4-5-13(18)19/h6-7,10H,3-5,16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)", "smiles": "S(=O)(c1c(N)cc(OC)c(C(NC(CCC(O)=O)C(O)=O)=O)c1)(CC)=O"}, {"compound_id": 3447930, "pref_name": "N-ACETYL-4-CHLORO-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "YORXEZYMEHIVSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28ClN3O4/c1-6-28-11-9-17-7-8-18(14(2)13-17)29-12-10-25(16(4)26)21(27)20-19(22)15(3)23-24(20)5/h7-8,13H,6,9-12H2,1-5H3", "smiles": "CCOCCc1ccc(OCCN(C(=O)C)C(=O)c2c(Cl)c(C)nn2C)c(C)c1"}, {"compound_id": 3251216, "pref_name": "DISODIUM 4-ACETAMIDOPHENYL PHOSPHATE", "inchikey": "ZDUWZCWKBAGDSL-UHFFFAOYSA-L", "inchi": "InChI=1/C8H10NO5P.2Na/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13;;/h2-5H,1H3,(H,9,10)(H2,11,12,13);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(OP(=O)([O-])[O-])C=C1)C"}, {"compound_id": 3443251, "pref_name": "N-(3,4-DIMETHOXYPHENYL)-2-(3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)ACETAMIDE", "inchikey": "BHIRHAKGUNRIBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O4/c1-12-19(24)22(15-7-5-4-6-14(15)20-12)11-18(23)21-13-8-9-16(25-2)17(10-13)26-3/h4-10H,11H2,1-3H3,(H,21,23)", "smiles": "COc1ccc(NC(=O)CN2C(=O)C(=Nc3ccccc23)C)cc1OC"}, {"compound_id": 3438321, "pref_name": "3-ACETYL-5-(4-FLUOROPHENYL)-2-(4-BROMOPHENYL)-2,3-DIHYDRO-1,3,4-OXADIAZOLE", "inchikey": "YXLKAXAIYVXKTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12BrFN2O2/c1-10(21)20-16(12-2-6-13(17)7-3-12)22-15(19-20)11-4-8-14(18)9-5-11/h2-9,16H,1H3", "smiles": "CC(=O)N1N=C(OC1c2ccc(Br)cc2)c3ccc(F)cc3"}, {"compound_id": 3229267, "pref_name": "2,3-EPOXYPROPYL PROPIONATE", "inchikey": "QNAJAJLBHMMOJB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O3/c1-2-6(7)9-4-5-3-8-5/h5H,2-4H2,1H3", "smiles": "O=C(OCC1OC1)CC"}, {"compound_id": 3454183, "pref_name": "2-METHOXY-2-(3-((2-METHOXYPHENOXY)METHYL)PHENYL)-N-METHYLACETAMIDE", "inchikey": "MKYRDCYIADQMKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO4/c1-19-18(20)17(22-3)14-8-6-7-13(11-14)12-23-16-10-5-4-9-15(16)21-2/h4-11,17H,12H2,1-3H3,(H,19,20)", "smiles": "CNC(=O)C(OC)c1cccc(COc2ccccc2OC)c1"}, {"compound_id": 3445573, "pref_name": "MORPHOLINO(PHENYL)METHANETHIONE", "inchikey": "AEKJTLISCSMKLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NOS/c14-11(10-4-2-1-3-5-10)12-6-8-13-9-7-12/h1-5H,6-9H2", "smiles": "S=C(N1CCOCC1)c2ccccc2"}, {"compound_id": 3200632, "pref_name": "2,4,6-TRIS(2-METHYLAZIRIDIN-1-YL)-1,3,5-TRIAZINE", "inchikey": "IRIIKYVSZMJVNX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N6/c1-7-4-16(7)10-13-11(17-5-8(17)2)15-12(14-10)18-6-9(18)3/h7-9H,4-6H2,1-3H3", "smiles": "N=1C(=NC(=NC1N2CC2C)N3CC3C)N4CC4C"}, {"compound_id": 3243710, "pref_name": "4-QUINOLYLMETHANOL", "inchikey": "KXYNLLGPBDUAHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-6,12H,7H2", "smiles": "OCc1c2ccccc2ncc1"}, {"compound_id": 3436661, "pref_name": "N-(2-CHLOROPHENYL)-6-METHYL-4-[2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL]-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "QEQSAAREZVKVCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN6O2S/c1-13-18(20(30)26-16-11-7-6-10-15(16)23)19(27-21(31)25-13)17-12-24-22(32-2)29(17)28-14-8-4-3-5-9-14/h3-12,19,28H,1-2H3,(H,26,30)(H2,25,27,31)", "smiles": "CSc1ncc(C2NC(=O)NC(=C2C(=O)Nc3ccccc3Cl)C)n1Nc4ccccc4"}, {"compound_id": 3244669, "pref_name": "METHYL TRANS-STYRYL KETONE", "inchikey": "BWHOZHOGCMHOBV-BQYQJAHWSA-N", "inchi": "InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+", "smiles": "CC(=O)C=Cc1ccccc1"}, {"compound_id": 3255139, "pref_name": "A,A,4-TRIMETHYLCYCLOHEXENE-1-METHANOL", "inchikey": "HMXMWOXFKFLOGK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h6,8,11H,4-5,7H2,1-3H3", "smiles": "OC(C1=CCC(C)CC1)(C)C"}, {"compound_id": 3233460, "pref_name": "AMANULLINIC ACID", "inchikey": "HFENEIQMWRYNGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H53N9O13S/c1-5-17(3)31-36(58)41-13-28(51)42-26-16-62(61)38-22(21-8-7-19(49)9-23(21)45-38)11-24(33(55)40-14-29(52)46-31)43-37(59)32(18(4)6-2)47-35(57)27-10-20(50)15-48(27)39(60)25(12-30(53)54)44-34(26)56/h7-9,17-18,20,24-27,31-32,45,49-50H,5-6,10-16H2,1-4H3,(H,40,55)(H,41,58)(H,42,51)(H,43,59)(H,44,56)(H,46,52)(H,47,57)(H,53,54)", "smiles": "CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(O)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)CC)C(=O)N2"}, {"compound_id": 3449450, "pref_name": "3,4-DI(4-CHLOROPHENYL)FUROXAN", "inchikey": "KUAMMJMSXOAUGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2N2O2/c15-11-5-1-9(2-6-11)13-14(18(19)20-17-13)10-3-7-12(16)8-4-10/h1-8H", "smiles": "[O-][n+]1onc(c2ccc(Cl)cc2)c1c3ccc(Cl)cc3"}, {"compound_id": 3214418, "pref_name": "IBACITABINE", "inchikey": "WEVJJMPVVFNAHZ-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1", "smiles": "Nc1nc(=O)n(cc1I)[C@H]1C[C@H](O)[C@@H](CO)O1"}, {"compound_id": 3193522, "pref_name": "ISOXAPYRIFOP", "inchikey": "ANFHKXSOSRDDRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O4/c1-11(17(22)21-7-2-8-23-21)24-13-3-5-14(6-4-13)25-16-15(19)9-12(18)10-20-16/h3-6,9-11H,2,7-8H2,1H3", "smiles": "CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N3CCCO3"}, {"compound_id": 3448907, "pref_name": "IODOSULFURON", "inchikey": "MBFHUWCOCCICOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12IN5O6S/c1-6-15-11(18-13(16-6)25-2)17-12(22)19-26(23,24)9-5-7(14)3-4-8(9)10(20)21/h3-5H,1-2H3,(H,20,21)(H2,15,16,17,18,19,22)", "smiles": "COc1nc(C)nc(NC(=O)NS(=O)(=O)c2cc(I)ccc2C(=O)O)n1"}, {"compound_id": 3194856, "pref_name": "1,4,7,8-TETRACHLORODIBENZOFURAN", "inchikey": "IVRDRRWQABCXLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-6-1-2-7(14)12-11(6)5-3-8(15)9(16)4-10(5)17-12/h1-4H", "smiles": "ClC1=C2OC3=CC(Cl)=C(Cl)C=C3C2=C(Cl)C=C1"}, {"compound_id": 3227319, "pref_name": "OXITRIPTYLINE", "inchikey": "VBEZUCAXMREMFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO2/c1-20(2)18(21)13-22-19-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)19/h3-10,19H,11-13H2,1-2H3", "smiles": "CN(C)C(=O)COC1c2ccccc2CCc3ccccc13"}, {"compound_id": 3215545, "pref_name": "2-((1-OXOBUTOXY)METHYL)-2-(((1-OXOHEPTYL)OXY)METHYL)PROPANE-1,3-DIYL BISHEPTANOATE", "inchikey": "DHTLVXVGJKYARR-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H54O8/c1-5-9-12-15-19-27(32)36-23-30(22-35-26(31)18-8-4,24-37-28(33)20-16-13-10-6-2)25-38-29(34)21-17-14-11-7-3/h5-25H2,1-4H3", "smiles": "CCCCCCC(=O)OCC(COC(=O)CCC)(COC(=O)CCCCCC)COC(=O)CCCCCC"}, {"compound_id": 3448932, "pref_name": "2-METHYL-5-PROPOXY-2,3-DIHYDROBENZOFURAN", "inchikey": "BHFGCOXPPLNMPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-3-6-13-11-4-5-12-10(8-11)7-9(2)14-12/h4-5,8-9H,3,6-7H2,1-2H3", "smiles": "CCCOc1ccc2OC(C)Cc2c1"}, {"compound_id": 3239313, "pref_name": "ISOPROPYL MERCAPTAN", "inchikey": "KJRCEJOSASVSRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3", "smiles": "CC(C)S"}, {"compound_id": 3200137, "pref_name": "TRIETHYLOXONIUM HEXACHLOROANTIMONATE(1-)", "inchikey": "QHWUSZRAYQUNCY-UHFFFAOYSA-H", "inchi": "InChI=1/C6H15O.6ClH.Sb/c1-4-7(5-2)6-3;;;;;;;/h4-6H2,1-3H3;6*1H;/q+1;;;;;;;+5/p-6/rC6H15O.Cl6Sb/c1-4-7(5-2)6-3;1-7(2,3,4,5)6/h4-6H2,1-3H3;/q+1;-1", "smiles": "CC[O+](CC)CC.Cl[Sb-](Cl)(Cl)(Cl)(Cl)Cl"}, {"compound_id": 3250550, "pref_name": "4-CHLORO-4'-BIPHENYLOL", "inchikey": "ICVFJPSNAUMFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H", "smiles": "Oc1ccc(cc1)-c1ccc(Cl)cc1"}, {"compound_id": 3245177, "pref_name": "1-(TRIMETHYLSILYL)PYRROLIDINE", "inchikey": "NQLVIKZJXFGUET-UHFFFAOYSA-N", "inchi": "InChI=1/C7H17NSi/c1-9(2,3)8-6-4-5-7-8/h4-7H2,1-3H3", "smiles": "N1(CCCC1)[Si](C)(C)C"}, {"compound_id": 3205990, "pref_name": "PEG-12EO", "inchikey": "SSQHEMPOJNIWDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O12/c1-2-26-5-6-28-9-10-30-13-14-32-17-18-34-21-22-36-24-23-35-20-19-33-16-15-31-12-11-29-8-7-27-4-3-25/h25H,2-24H2,1H3", "smiles": "CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3435354, "pref_name": "1-((2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PIPERIDIN-4-OL", "inchikey": "XSUGMJIEFUKNOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO5/c1-27-21-10-15-9-16(14-25-7-5-17(26)6-8-25)19-12-23(29-3)24(30-4)13-20(19)18(15)11-22(21)28-2/h9-13,17,26H,5-8,14H2,1-4H3", "smiles": "COc1cc2cc(CN3CCC(O)CC3)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3432066, "pref_name": "DIPHENADIONE", "inchikey": "JYGLAHSAISAEAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H", "smiles": "O=C(C(c1ccccc1)c2ccccc2)C3C(=O)c4ccccc4C3=O"}, {"compound_id": 3251967, "pref_name": "PIROHEPTINE", "inchikey": "NKJQZSDCCLDOQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N/c1-3-23-15-14-19(16(23)2)22-20-10-6-4-8-17(20)12-13-18-9-5-7-11-21(18)22/h4-11,16H,3,12-15H2,1-2H3", "smiles": "[H+].[Cl-].CCN1CCC(C1C)=C2c3ccccc3CCc4ccccc24"}, {"compound_id": 3246111, "pref_name": "2,10 - DIMETHYL UNDECANE", "inchikey": "AZUSLLNYWXCPIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28/c1-12(2)10-8-6-5-7-9-11-13(3)4/h12-13H,5-11H2,1-4H3", "smiles": "CC(C)CCCCCCCC(C)C"}, {"compound_id": 3201365, "pref_name": "PROPANE, 1,1,3,3-TETRAMETHOXY-", "inchikey": "XHTYQFMRBQUCPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O4/c1-8-6(9-2)5-7(10-3)11-4/h6-7H,5H2,1-4H3", "smiles": "COC(CC(OC)OC)OC"}, {"compound_id": 3238866, "pref_name": "BENZENAMINE, 4,4'-(1,2-ETHANEDIYL)BIS-", "inchikey": "UHNUHZHQLCGZDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,1-2,15-16H2", "smiles": "Nc1ccc(CCc2ccc(N)cc2)cc1"}, {"compound_id": 3460054, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-7-ACETYL-1,4A,6A-TRIMETHYLTETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-2(3H)-ONE", "inchikey": "WGPZAVZHAGYUOL-UBYIZVQESA-N", "inchi": "InChI=1S/C21H33NO2/c1-13(23)15-6-7-16-14-5-8-18-21(3,12-10-19(24)22(18)4)17(14)9-11-20(15,16)2/h14-18H,5-12H2,1-4H3/t14-,15+,16-,17-,18+,20+,21+/m0/s1", "smiles": "CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O"}, {"compound_id": 3200887, "pref_name": "3-PERFLUOROHEPTYLPROPANOIC ACID", "inchikey": "HLBRGVKRZQSQHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27)", "smiles": "OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3244014, "pref_name": "BUTONATE", "inchikey": "BKAQXYNWONVOAX-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3/t7-/m1/s1", "smiles": "CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC"}, {"compound_id": 2321104, "pref_name": "SUCRALOSE", "inchikey": "BAQAVOSOZGMPRM-KBFHZYTNSA-N", "inchi": "InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5+,6+,7-,8+,9+,10+,11-,12+/m1/s1", "smiles": "OC[C@@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1Cl"}, {"compound_id": 3250386, "pref_name": "2,3-DIBROMOBUTANE", "inchikey": "BXXWFOGWXLJPPA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Br2/c1-3(5)4(2)6/h3-4H,1-2H3", "smiles": "BrC(C)C(Br)C"}, {"compound_id": 3259987, "pref_name": ".BETA.-ALANINE, N-[5-(ACETYLAMINO)-2-METHOXYPHENYL]-, 2-METHOXYETHYL ESTER", "inchikey": "JCXUJLWOJLTKRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O5/c1-11(18)17-12-4-5-14(21-3)13(10-12)16-7-6-15(19)22-9-8-20-2/h4-5,10,16H,6-9H2,1-3H3,(H,17,18)", "smiles": "COCCOC(=O)CCNc1cc(NC(=O)C)ccc1OC"}, {"compound_id": 2324633, "pref_name": "GOZETOTIDE ALF-18", "inchikey": "XIWCYNLURQSGJS-OECGVUFTSA-K", "inchi": "InChI=1S/C44H62N6O17.Al.FH/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58;;/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67);;1H/q;+3;/p-3/t32-,33-;;/m0../s1/i;;1-1", "smiles": "O=C([O-])CN(CCN(CC(=O)[O-])Cc1cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc1O)Cc1cc(CCC(=O)O)ccc1O.[18F-].[Al+3]"}, {"compound_id": 3220704, "pref_name": "S 464", "inchikey": "DQOVYORBYZSHCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO6/c1-9(2)19-7-11(20)8-24-18-16-12(6-10(3)25-16)15(22)14-13(21)4-5-23-17(14)18/h4-6,9,11,19-20,22H,7-8H2,1-3H3", "smiles": "[Cl-].CC(C)[NH2+]CC(O)COc1c2OC=CC(=O)c2c(O)c3cc(C)oc13"}, {"compound_id": 3197661, "pref_name": "OCTADECANOIC ACID, HYDROXY-, 2-HYDROXYETHYL ESTER", "inchikey": "VZURHXVELPKQNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(23)24-18(2)21/h18-19,21-22H,3-17H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCC(O)C(=O)OC(C)O"}, {"compound_id": 2319300, "pref_name": "GW590735", "inchikey": "ILUPZUOBHCUBKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)", "smiles": "Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1"}, {"compound_id": 3440591, "pref_name": "(R)-1-(3-CHLOROPHENYL)PROPYL ACETATE", "inchikey": "PYTRSKKYZITAFL-LLVKDONJSA-N", "inchi": "InChI=1S/C11H13ClO2/c1-3-11(14-8(2)13)9-5-4-6-10(12)7-9/h4-7,11H,3H2,1-2H3/t11-/m1/s1", "smiles": "CC[C@@H](OC(=O)C)c1cccc(Cl)c1"}, {"compound_id": 3228313, "pref_name": "1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 2-ETHYL-6-HYDROXY-5-[(2-METHOXY-4-NITROPHENYL)AZO]-", "inchikey": "BCKFAEHMRREKIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O6/c1-3-24-20(27)13-6-4-5-12-18(13)14(21(24)28)10-16(19(12)26)23-22-15-8-7-11(25(29)30)9-17(15)31-2/h4-10,22H,3H2,1-2H3/b23-16-", "smiles": "CCn1c(=O)c2cccc3c2c(c/c(=N/Nc2c(OC)cc(cc2)[N+](=O)[O-])/c3=O)c1=O"}, {"compound_id": 3237552, "pref_name": "9-METHYLURIC ACID", "inchikey": "XJEJWDFDVPDMAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)", "smiles": "CN1C2=C(C(=O)NC(=O)N2)NC1=O"}, {"compound_id": 3440513, "pref_name": "(S)-1-(4-CHLOROPHENYL)PROPAN-1-OL", "inchikey": "TXAWBKBMGZKBNN-VIFPVBQESA-N", "inchi": "InChI=1S/C9H11ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3/t9-/m0/s1", "smiles": "CC[C@H](O)c1ccc(Cl)cc1"}, {"compound_id": 3194018, "pref_name": "2,2',4,5',6-PENTABROMOBIPHENYL (PBB 103)", "inchikey": "NVKQKAZYUPPRJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-6-1-2-9(15)8(3-6)12-10(16)4-7(14)5-11(12)17/h1-5H", "smiles": "BrC1=CC(=C(Br)C=C1)C1=C(Br)C=C(Br)C=C1Br"}, {"compound_id": 3442382, "pref_name": "(DIMETHOXYPHOSPHORYL)(PHENYL)METHYL 2-(4-CHLORO-3-METHYLPHENOXY)ACETATE", "inchikey": "SCZCGJGAADPOAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClO6P/c1-13-11-15(9-10-16(13)19)24-12-17(20)25-18(26(21,22-2)23-3)14-7-5-4-6-8-14/h4-11,18H,12H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)c(C)c1)c2ccccc2"}, {"compound_id": 3198861, "pref_name": "A,A-DIFLUOROANISOLE", "inchikey": "LMVBQQAXGZVBFH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F2O/c8-7(9)10-6-4-2-1-3-5-6/h1-5,7H", "smiles": "FC(F)OC=1C=CC=CC1"}, {"compound_id": 2320887, "pref_name": "BORNEOL", "inchikey": "DTGKSKDOIYIVQL-WEDXCCLWSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1", "smiles": "CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2"}, {"compound_id": 3248265, "pref_name": "TRIS(2,4-BIS(1-PHENYLETHYL)PHENYL) PHOSPHATE", "inchikey": "USZKGISFVCMAAL-UHFFFAOYSA-N", "inchi": "InChI=1/C66H63O4P/c1-46(52-25-13-7-14-26-52)58-37-40-64(61(43-58)49(4)55-31-19-10-20-32-55)68-71(67,69-65-41-38-59(47(2)53-27-15-8-16-28-53)44-62(65)50(5)56-33-21-11-22-34-56)70-66-42-39-60(48(3)54-29-17-9-18-30-54)45-63(66)51(6)57-35-23-12-24-36-57/h7-51H,1-6H3", "smiles": "O=P(OC1=CC=C(C=C1C(C=2C=CC=CC2)C)C(C=3C=CC=CC3)C)(OC4=CC=C(C=C4C(C=5C=CC=CC5)C)C(C=6C=CC=CC6)C)OC7=CC=C(C=C7C(C=8C=CC=CC8)C)C(C=9C=CC=CC9)C"}, {"compound_id": 3439969, "pref_name": "8-BROMO-6-HYDROXYBENZOTHIENO[3,2-D][1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE", "inchikey": "VLPZMKMYONGYMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H5BrN4OS/c12-6-3-1-2-5-7-9(18-8(5)6)11(17)15-16-4-13-14-10(7)16/h1-4H,(H,15,17)", "smiles": "Oc1nn2cnnc2c3c4cccc(Br)c4sc13"}, {"compound_id": 3194368, "pref_name": "[R-(R*,R*)]-TARTAROHYDRAZIDE", "inchikey": "MDJZGXRFYKPSIM-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10N4O4/c5-7-3(11)1(9)2(10)4(12)8-6/h1-2,9-10H,5-6H2,(H,7,11)(H,8,12)", "smiles": "O=C(NN)C(O)C(O)C(=O)NN"}, {"compound_id": 3431181, "pref_name": "LUPALBIGENIN", "inchikey": "HTAZIHDXIUPDQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3", "smiles": "CC(=CCc1cc(ccc1O)C2=COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)C"}, {"compound_id": 3443048, "pref_name": "1-CYCLOPROPYL-6-FLUORO-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-N-(2-(2-NITROPHENYL)-4-OXOTHIAZOLIDIN-3-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "BBSFOGIGVHUGIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H31FN6O6S/c1-46-22-10-8-20(9-11-22)36-12-14-37(15-13-36)29-17-28-24(16-26(29)34)31(42)25(18-38(28)21-6-7-21)32(43)35-39-30(41)19-47-33(39)23-4-2-3-5-27(23)40(44)45/h2-5,8-11,16-18,21,33H,6-7,12-15,19H2,1H3,(H,35,43)", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)NN5C(SCC5=O)c6ccccc6[N+](=O)[O-])C(=O)c4cc3F)C7CC7"}, {"compound_id": 3245766, "pref_name": "MOFEZOLAC", "inchikey": "DJEIHHYCDCTAAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)", "smiles": "COc1ccc(cc1)c2noc(CC(O)=O)c2c3ccc(OC)cc3"}, {"compound_id": 3204877, "pref_name": "5-METHOXYINDOLEACETIC ACID", "inchikey": "COCNDHOPIHDTHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)", "smiles": "COC1=CC2=C(C=C1)NC=C2CC(=O)O"}, {"compound_id": 3456806, "pref_name": "5-(4-ETHYL-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "PXCYWBXHQDTZJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16NO2PS/c1-3-9-4-6-10(7-5-9)11-8-12-15(16,13-2)14-11/h4-7,11H,3,8H2,1-2H3,(H,12,16)", "smiles": "CCc1ccc(cc1)C2CNP(=S)(OC)O2"}, {"compound_id": 3251903, "pref_name": "HYDROXYEICOSATETRAENOIC ACID", "inchikey": "OFOHMBHZMFNVJA-DHIOLEBQSA-N", "inchi": "InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h4,6,8,10,12,14,16,18,21H,1-3,5,7,9,11,13,15,17,19H2,(H,22,23)/b6-4+,10-8+,14-12+,18-16+", "smiles": "OCCCCCCCCCCC/C=C/C=C/C=C/C=C/C(O)=O"}, {"compound_id": 3446361, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(3''-METHYL)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "IVVSDAJHGKBFLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N2/c1-20-11-10-16-23(19-20)30-27(22-14-6-3-7-15-22)28(30)24-17-8-9-18-25(24)29-26(28)21-12-4-2-5-13-21/h2-19,27H,1H3", "smiles": "Cc1cccc(c1)N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3438953, "pref_name": "12ALPHA-BROMO-3-OXOOLEAN-28BETA-13BETAOLIDE", "inchikey": "JWVNQLCXQNERFL-WVFFDDOJSA-N", "inchi": "InChI=1S/C30H45BrO3/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)22(32)9-10-26(18,5)19(27)16-21(31)30(28,20(29)17-24)34-23(29)33/h18-21H,8-17H2,1-7H3/t18-,19+,20+,21-,26-,27+,28-,29-,30+/m0/s1", "smiles": "CC1(C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)CC[C@]6(C)[C@H]5C[C@H](Br)[C@]4(OC2=O)[C@@H]3C1"}, {"compound_id": 3199891, "pref_name": "4-[(2-ETHYLHEXYL)AMINO]-4-OXOISOCROTONIC ACID", "inchikey": "GKRPTTYZZLGANE-FPLPWBNLSA-N", "inchi": "InChI=1/C12H21NO3/c1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16)", "smiles": "O=C(O)C=CC(=O)NCC(CC)CCCC"}, {"compound_id": 3230821, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 18 EO", "inchikey": "HNIXZHBWGDSYIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H110O19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-56-21-23-58-25-27-60-29-31-62-33-35-64-37-39-66-41-43-68-45-47-70-49-51-72-53-54-73-52-50-71-48-46-69-44-42-67-40-38-65-36-34-63-32-30-61-28-26-59-24-22-57-20-18-55/h55H,2-54H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3246054, "pref_name": "ETHYL ANTHRANILATE", "inchikey": "TWLLPUMZVVGILS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3", "smiles": "CCOC(=O)c1ccccc1N"}, {"compound_id": 3433147, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((3-(2,4-DICHLOROPHENYL)ISOXAZOL-5-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "GFWMGBLYRDTXRH-OBGWFSINSA-N", "inchi": "InChI=1S/C19H19Cl2N3O4S/c1-3-26-6-7-27-19(25)15(10-22)18(29-2)23-11-13-9-17(24-28-13)14-5-4-12(20)8-16(14)21/h4-5,8-9,23H,3,6-7,11H2,1-2H3/b18-15+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(c1)c2ccc(Cl)cc2Cl)\\SC)\\C#N"}, {"compound_id": 3202148, "pref_name": "CHOLESTERYL OCTANOATE", "inchikey": "SKLBBRQPVZDTNM-SJTWHRLHSA-N", "inchi": "InChI=1S/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1", "smiles": "CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C"}, {"compound_id": 3443429, "pref_name": "(E)-3-(3-AMINO-4-METHOXYPHENYL)-1-(2,5-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "YBESGVNEBBYLIP-QPJJXVBHSA-N", "inchi": "InChI=1S/C18H19NO4/c1-21-13-6-9-17(22-2)14(11-13)16(20)7-4-12-5-8-18(23-3)15(19)10-12/h4-11H,19H2,1-3H3/b7-4+", "smiles": "COc1ccc(OC)c(c1)C(=O)\\C=C\\c2ccc(OC)c(N)c2"}, {"compound_id": 3196663, "pref_name": "ACETIC ACID, DIPHENOXY-", "inchikey": "BWRPEDIXOHZKFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O4/c15-13(16)14(17-11-7-3-1-4-8-11)18-12-9-5-2-6-10-12/h1-10,14H,(H,15,16)", "smiles": "OC(=O)C(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3225810, "pref_name": "3-[[4-[[8-(BENZOYLAMINO)-1-HYDROXY-3,6-DISULPHO-2-NAPHTHYL]AZO]-2,5-DIMETHOXYPHENYL]AZO]-4-HYDROXY-5-[[4-(METHYLSULPHONYL)BENZOYL]AMINO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "OTAVFSUYDCNWOO-UHFFFAOYSA-N", "inchi": "InChI=1/C43H34N6O20S5/c1-68-32-20-29(47-49-39-35(74(65,66)67)16-24-14-27(72(59,60)61)18-31(37(24)41(39)51)45-43(53)22-9-11-25(12-10-22)70(3,54)55)33(69-2)19-28(32)46-48-38-34(73(62,63)64)15-23-13-26(71(56,57)58)17-30(36(23)40(38)50)44-42(52)21-7-5-4-6-8-21/h4-20,50-51H,1-3H3,(H,44,52)(H,45,53)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)", "smiles": "O=C(NC1=CC(=CC=2C=C(C(N=NC=3C=C(OC)C(N=NC4=C(O)C5=C(C=C(C=C5NC(=O)C6=CC=C(C=C6)S(=O)(=O)C)S(=O)(=O)O)C=C4S(=O)(=O)O)=CC3OC)=C(O)C21)S(=O)(=O)O)S(=O)(=O)O)C=7C=CC=CC7"}, {"compound_id": 3432598, "pref_name": "HEXAFLUMURON", "inchikey": "RGNPBRKPHBKNKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)", "smiles": "FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl"}, {"compound_id": 3218737, "pref_name": "1,3-BIS(1,2-DIBROMOETHYL)BENZENE", "inchikey": "BTMPLMJADSPMBB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10Br4/c11-5-9(13)7-2-1-3-8(4-7)10(14)6-12/h1-4,9-10H,5-6H2", "smiles": "BrCC(Br)C1=CC=CC(=C1)C(Br)CBr"}, {"compound_id": 3454058, "pref_name": "N-(4-(ALLYLOXY)-3,5-DICHLOROPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "FBQLJOSNJKLEMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14Cl2N2O2/c1-3-5-17-12-10(13)6-9(7-11(12)14)15-8-16-18-4-2/h3,6-8H,1,4-5H2,2H3,(H,15,16)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(OCC=C)c(Cl)c1"}, {"compound_id": 3441816, "pref_name": "2-CHLORO-N-(4-CHLORO-2-(2-(2-CHLOROBENZYLIDENE)HYDRAZINECARBONYL)-6-METHYLPHENYL)NICOTINAMIDE", "inchikey": "PIXRJWZTBOCEBS-RAWMCFOBSA-N", "inchi": "InChI=1S/C21H15Cl3N4O2/c1-12-9-14(22)10-16(18(12)27-20(29)15-6-4-8-25-19(15)24)21(30)28-26-11-13-5-2-3-7-17(13)23/h2-11H,1H3,(H,27,29)(H,28,30)/b26-11-", "smiles": "Cc1cc(Cl)cc(C(=O)N\\N=C/c2ccccc2Cl)c1NC(=O)c3cccnc3Cl"}, {"compound_id": 3435240, "pref_name": "ETHYL 5-(4-CHLORO-2-(METHOXYCARBAMOYL)-6-METHYLPHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "WRLZZTVQIXPVHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl2N5O5/c1-4-33-21(31)15-10-16(28(26-15)18-14(23)6-5-7-24-18)20(30)25-17-11(2)8-12(22)9-13(17)19(29)27-32-3/h5-10H,4H2,1-3H3,(H,25,30)(H,27,29)", "smiles": "CCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NOC)n(n1)c3ncccc3Cl"}, {"compound_id": 3459789, "pref_name": "1-[2-(10BETA-DIHYDROARTEMISININOXY)ETHYL]-3-(3-CHLORO-2-METHYLPHENYL)UREA", "inchikey": "HMJUWEHHLJXBCU-HICHKTKCSA-N", "inchi": "InChI=1S/C25H35ClN2O6/c1-14-8-9-18-15(2)21(31-22-25(18)17(14)10-11-24(4,32-22)33-34-25)30-13-12-27-23(29)28-20-7-5-6-19(26)16(20)3/h5-7,14-15,17-18,21-22H,8-13H2,1-4H3,(H2,27,28,29)/t14-,15-,17+,18+,21+,22-,24-,25-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCNC(=O)Nc3cccc(Cl)c3C)O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5"}, {"compound_id": 3446663, "pref_name": "5-(1-(PROP-2-YNYL)-1,2,5,6-TETRAHYDROPYRIDIN-3-YL)-1,2,4-THIADIAZOLE", "inchikey": "VGINJOMXVYGUFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3S/c1-2-5-13-6-3-4-9(7-13)10-11-8-12-14-10/h1,4,8H,3,5-7H2", "smiles": "C#CCN1CCC=C(C1)c2ncns2"}, {"compound_id": 3431912, "pref_name": "3-(3,4-DICHLOROPHENYL)-1-(4-METHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "GRMNFCSRCVFCQA-YCRREMRBSA-N", "inchi": "InChI=1S/C16H12Cl2O2/c1-20-13-6-4-12(5-7-13)16(19)9-3-11-2-8-14(17)15(18)10-11/h2-10H,1H3/b9-3+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3241999, "pref_name": "3-PENTANONE, 1,2,4-TRICHLORO-2-METHYL-", "inchikey": "KAUWEMQJFDRELR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9Cl3O/c1-4(8)5(10)6(2,9)3-7/h4H,3H2,1-2H3", "smiles": "CC(Cl)C(=O)C(C)(Cl)CCl"}, {"compound_id": 3432986, "pref_name": "3-({[BIS-(2-ETHOXY-ETHOXY)-PHOSPHORYL]-PHENYL-METHYL}-AMINO)-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID METHYL ESTER", "inchikey": "FAGWOTLXNMKDDC-CZIZESTLSA-N", "inchi": "InChI=1S/C21H31N2O7PS/c1-5-27-12-14-29-31(25,30-15-13-28-6-2)19(17-10-8-7-9-11-17)23-20(32-4)18(16-22)21(24)26-3/h7-11,19,23H,5-6,12-15H2,1-4H3/b20-18+", "smiles": "CCOCCOP(=O)(OCCOCC)C(N\\C(=C(\\C#N)/C(=O)OC)\\SC)c1ccccc1"}, {"compound_id": 3249755, "pref_name": "DIISONONYL DODECANEDIOATE", "inchikey": "NEBPEJORTDXDMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H58O4/c1-27(2)21-15-11-13-19-25-33-29(31)23-17-9-7-5-6-8-10-18-24-30(32)34-26-20-14-12-16-22-28(3)4/h27-28H,5-26H2,1-4H3", "smiles": "CC(C)CCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCC(C)C"}, {"compound_id": 3436313, "pref_name": "4-(3-(4-FLUOROPHENYL)-4-{[2-(4-(4-METHYLPHENYL)-1,3-THIAZOL-2-YL)-HYDRAZONO]METHYL}-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "JJTGDYVFGXGEKW-IPPBACCNSA-N", "inchi": "InChI=1S/C26H21FN6O2S2/c1-17-2-4-18(5-3-17)24-16-36-26(30-24)31-29-14-20-15-33(22-10-12-23(13-11-22)37(28,34)35)32-25(20)19-6-8-21(27)9-7-19/h2-16H,1H3,(H,30,31)(H2,28,34,35)/b29-14+", "smiles": "Cc1ccc(cc1)c2csc(N\\N=C\\c3cn(nc3c4ccc(F)cc4)c5ccc(cc5)S(=O)(=O)N)n2"}, {"compound_id": 3458748, "pref_name": "RAC-2-(E)-BENZYLIDENE-6-(N-METHYL-N-(P-TOLYL)AMINOMETHYL)-1-PHENYLCYCLOHEXANOL", "inchikey": "AWLIXXSYHCEAFF-LKUDQCMESA-N", "inchi": "InChI=1S/C28H31NO/c1-22-16-18-27(19-17-22)29(2)21-26-15-9-14-25(20-23-10-5-3-6-11-23)28(26,30)24-12-7-4-8-13-24/h3-8,10-13,16-20,26,30H,9,14-15,21H2,1-2H3/b25-20+", "smiles": "CN(CC1CCC\\C(=C/c2ccccc2)\\C1(O)c3ccccc3)c4ccc(C)cc4"}, {"compound_id": 3443775, "pref_name": "1-(4-(METHYLTHIO)BENZYLIDENE)-4-(2-PHENOXYPHENYL)SEMICARBAZIDE", "inchikey": "PTVPRAJXOXHCHK-PXLXIMEGSA-N", "inchi": "InChI=1S/C21H19N3O2S/c1-27-18-13-11-16(12-14-18)15-22-24-21(25)23-19-9-5-6-10-20(19)26-17-7-3-2-4-8-17/h2-15H,1H3,(H2,23,24,25)/b22-15+", "smiles": "CSc1ccc(\\C=N\\NC(=O)Nc2ccccc2Oc3ccccc3)cc1"}, {"compound_id": 3222006, "pref_name": "4-(PROPAN-2-YL)QUINOLINE", "inchikey": "HFYWOOUKPVJGBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c1-9(2)10-7-8-13-12-6-4-3-5-11(10)12/h3-9H,1-2H3", "smiles": "CC(C)c1ccnc2ccccc12"}, {"compound_id": 3256989, "pref_name": "3-CYCLOHEXYL-5-[4-(3-ETHYLBENZOTHIAZOL-2(3H)-YLIDENE)-1-METHYLBUT-2-ENYLIDENE]-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "PSKSUZATVUPWJN-UHFFFAOYSA-N", "inchi": "InChI=1/C23H26N2OS3/c1-3-24-18-13-7-8-14-19(18)28-20(24)15-9-10-16(2)21-22(26)25(23(27)29-21)17-11-5-4-6-12-17/h7-10,13-15,17H,3-6,11-12H2,1-2H3", "smiles": "O=C1C(SC(=S)N1C2CCCCC2)=C(C=CC=C3SC=4C=CC=CC4N3CC)C"}, {"compound_id": 3245082, "pref_name": "4,4'-(P-PHENYLENEDIISOPROPYLIDENE)BIS(N-PHENYLANILINE)", "inchikey": "VABQCMJQYHCYDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H36N2/c1-35(2,29-19-23-33(24-20-29)37-31-11-7-5-8-12-31)27-15-17-28(18-16-27)36(3,4)30-21-25-34(26-22-30)38-32-13-9-6-10-14-32/h5-26,37-38H,1-4H3", "smiles": "CC(C)(c1ccc(Nc2ccccc2)cc1)c1ccc(cc1)C(C)(C)c1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3261565, "pref_name": "ALKENES, C9-11, C10-RICH", "inchikey": "FDBJNQUXZRDJHC-KQQUZDAGSA-N", "inchi": "InChI=1/C10H16/c1-3-5-7-9-10-8-6-4-2/h3,5-8H,1,4,9-10H2,2H3", "smiles": "C=CC=CCCC=CCC"}, {"compound_id": 3428715, "pref_name": "10-AMINO-2-(2-DIMETHYLAMINO-ETHYL)-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "SGGNFDSEAJVHLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O2/c1-22(2)8-9-23-19(24)15-5-3-4-13-10-12-6-7-14(21)11-16(12)18(17(13)15)20(23)25/h3-7,10-11H,8-9,21H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4ccc(N)cc4c(C1=O)c23"}, {"compound_id": 3427866, "pref_name": "5-(2-CHLORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-7-PIPERAZIN-1-YL-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "CKLVALHGAAVVOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21Cl3N4O/c25-19-5-2-1-4-16(19)17-12-15(30-10-8-28-9-11-30)13-22-18(17)14-29-24(32)31(22)23-20(26)6-3-7-21(23)27/h1-7,12-13,28H,8-11,14H2,(H,29,32)", "smiles": "Clc1ccccc1c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5"}, {"compound_id": 3458492, "pref_name": "N-(2-(1H-INDOL-3-YL)ETHYL)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLAMIDE", "inchikey": "BAHCOLDSFFWEDT-BQYQJAHWSA-N", "inchi": "InChI=1S/C21H22N2O4/c1-26-18-11-14(12-19(27-2)21(18)25)7-8-20(24)22-10-9-15-13-23-17-6-4-3-5-16(15)17/h3-8,11-13,23,25H,9-10H2,1-2H3,(H,22,24)/b8-7+", "smiles": "COc1cc(\\C=C\\C(=O)NCCc2c[nH]c3ccccc23)cc(OC)c1O"}, {"compound_id": 3261658, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 29 EO", "inchikey": "JKSCJTORBDQPSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C72H144O31/c1-3-4-5-6-7-8-9-10-11-12-14-75-16-18-77-20-22-79-24-26-81-28-30-83-32-34-85-36-38-87-40-42-89-44-46-91-48-50-93-52-54-95-56-58-97-60-62-99-64-66-101-68-70-103-71-69-102-67-65-100-63-61-98-59-57-96-55-53-94-51-49-92-47-45-90-43-41-88-39-37-86-35-33-84-31-29-82-27-25-80-23-21-78-19-17-76-15-13-72(73)74-2/h3-71H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3250800, "pref_name": "2,4-PENTANEDIONE, PEROXIDE", "inchikey": "ILENATNBFPBMHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O6/c1-5(11)9(6(2)12)15-16-10(7(3)13)8(4)14/h9-10H,1-4H3", "smiles": "CC(=O)C(OOC(C(C)=O)C(C)=O)C(C)=O"}, {"compound_id": 3195434, "pref_name": "MUROCHOLIC ACID", "inchikey": "DGABKXLVXPYZII-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)", "smiles": "CC(CCC(O)=O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3453147, "pref_name": "ETHYL 2-AMINO-4-(2,6-DICHLORO(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4- METHOXYPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "GNMZVNJXPJNVIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30Cl2N4O4/c1-5-40-29(38)26-24(20-13-16-12-17(31)6-11-21(16)34-27(20)32)25-22(14-30(2,3)15-23(25)37)36(28(26)33)35-18-7-9-19(39-4)10-8-18/h6-13,24,35H,5,14-15,33H2,1-4H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(OC)cc2)C3=C(C1c4cc5cc(Cl)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3259455, "pref_name": "APPPA", "inchikey": "QCICUPZZLIQAPA-XPWFQUROSA-N", "inchi": "InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O"}, {"compound_id": 3428328, "pref_name": "BIPHENYL-4-CARBALDEHYDE O-2-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)ETHYL OXIME ", "inchikey": "WGTMOCJBCXEHTM-YZSQISJMSA-N", "inchi": "InChI=1S/C25H22N2O4S/c28-24-23(32-25(29)27-24)16-18-8-12-22(13-9-18)30-14-15-31-26-17-19-6-10-21(11-7-19)20-4-2-1-3-5-20/h1-13,17,23H,14-16H2,(H,27,28,29)/b26-17+", "smiles": "O=C1NC(=O)C(Cc2ccc(OCCO\\N=C\\c3ccc(cc3)c4ccccc4)cc2)S1"}, {"compound_id": 2321492, "pref_name": "MANNOSE-6-PHOSPHATE", "inchikey": "NBSCHQHZLSJFNQ-PQMKYFCFSA-N", "inchi": "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1", "smiles": "O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3450298, "pref_name": "3-CHLORO-1-METHYL-N-(2-(4-METHYLPENTAN-2-YL)THIOPHEN-3-YL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "OJOFAOYBWLTJET-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClN3OS/c1-9(2)7-10(3)13-12(5-6-21-13)17-15(20)11-8-19(4)18-14(11)16/h5-6,8-10H,7H2,1-4H3,(H,17,20)", "smiles": "CC(C)CC(C)c1sccc1NC(=O)c2cn(C)nc2Cl"}, {"compound_id": 3248341, "pref_name": "C11-ALKYL 2 ETHYL SULFATE", "inchikey": "CGVYRMATNNEWDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32O6S/c1-2-3-4-5-6-7-8-9-10-11-19-12-13-20-14-15-21-22(16,17)18/h2-15H2,1H3,(H,16,17,18)", "smiles": "OS(OCCOCCOCCCCCCCCCCC)(=O)=O"}, {"compound_id": 3231227, "pref_name": "SSR161421", "inchikey": "FFHQNQNMELQOEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4O2/c1-31-19-13-11-18(12-14-19)25(30)29-24-21(15-26)23(20-9-5-6-10-22(20)28-24)27-16-17-7-3-2-4-8-17/h2-14H,16H2,1H3,(H2,27,28,29,30)", "smiles": "COC1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3C(=C2C#N)NCC4=CC=CC=C4"}, {"compound_id": 3213775, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(4-PHENYLPHENOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "RFZQPUBFBMWPMZ-PDHYLSHYSA-N", "inchi": "InChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-16,18-21H,(H,22,23)/t13-,14-,15+,16-,18?/m0/s1", "smiles": "c1ccc(cc1)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3209506, "pref_name": "1,4-BIS[2-(3,5-DICHLOROPYRIDYLOXY)]BENZENE", "inchikey": "BAFKRPOFIYPKBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl4N2O2/c17-9-5-13(19)15(21-7-9)23-11-1-2-12(4-3-11)24-16-14(20)6-10(18)8-22-16/h1-8H", "smiles": "ClC1=CC(Cl)=C(OC2=CC=C(OC3=NC=C(Cl)C=C3Cl)C=C2)N=C1"}, {"compound_id": 3200418, "pref_name": "TRIMAGNESIUM BIS(ORTHOPHOSPHATE)", "inchikey": "GVALZJMUIHGIMD-UHFFFAOYSA-H", "inchi": "InChI=1S/3Mg.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6", "smiles": "[Mg++].[Mg++].[Mg++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O"}, {"compound_id": 3450205, "pref_name": "2-(PENTAN-2-YLOXY)ISOINDOLINE-1,3-DIONE", "inchikey": "POHLWGOIFCAEMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO3/c1-3-6-9(2)17-14-12(15)10-7-4-5-8-11(10)13(14)16/h4-5,7-9H,3,6H2,1-2H3", "smiles": "CCCC(C)ON1C(=O)c2ccccc2C1=O"}, {"compound_id": 3197664, "pref_name": "PROPANENITRILE, 3-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL][2-(2-CYANOETHOXY)ETHYL]AMINO]-", "inchikey": "FWUINTWYWXWQKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN6O3/c21-19-15-18(27(28)29)7-8-20(19)25-24-16-3-5-17(6-4-16)26(11-1-9-22)12-14-30-13-2-10-23/h3-8,15H,1-2,11-14H2/b25-24+", "smiles": "[O-][N+](=O)c1cc(Cl)c(cc1)N=Nc1ccc(cc1)N(CCOCCC#N)CCC#N"}, {"compound_id": 3427973, "pref_name": "(E)-3-(4-PHENOXY-PHENYL)-ACRYLIC ACID ", "inchikey": "XWGDODCEQXQAFQ-DHZHZOJOSA-N", "inchi": "InChI=1S/C15H12O3/c16-15(17)11-8-12-6-9-14(10-7-12)18-13-4-2-1-3-5-13/h1-11H,(H,16,17)/b11-8+", "smiles": "OC(=O)\\C=C\\c1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3198279, "pref_name": "4'-HYDROXY-2 , 2' , 3 , 5 , 6-PENTACHLOROBIPHENYL", "inchikey": "OAQUWXNGKQXRIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-11(16)8(14)4-9(15)12(10)17/h1-4,18H", "smiles": "Oc1ccc(c(Cl)c1)c2c(Cl)c(Cl)cc(Cl)c2Cl"}, {"compound_id": 3251027, "pref_name": "BETAHISTINE HYDROCHLORIDE [USAN:USP]", "inchikey": "XVDFMHARQUBJRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2.2ClH/c1-9-7-5-8-4-2-3-6-10-8;;/h2-4,6,9H,5,7H2,1H3;2*1H", "smiles": "Cl.Cl.CNCCC1=CC=CC=N1"}, {"compound_id": 3199820, "pref_name": "N,N-DIMETHYL-3-CHLOROANILINE", "inchikey": "CHHCCYVOJBBCIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3", "smiles": "CN(C)c1cccc(Cl)c1"}, {"compound_id": 3199306, "pref_name": "BENZYLDIETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "SWOABGONEVOQBC-UHFFFAOYSA-M", "inchi": "InChI=1/C17H26NO2.ClH/c1-5-18(6-2,12-13-20-17(19)15(3)4)14-16-10-8-7-9-11-16;/h7-11H,3,5-6,12-14H2,1-2,4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](CC=1C=CC=CC1)(CC)CC)C(=C)C"}, {"compound_id": 3196041, "pref_name": "17-BROMOHEPTADECANOIC ACID", "inchikey": "GABSTWMSOFZKEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H33BrO2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19)20/h1-16H2,(H,19,20)", "smiles": "O=C(O)CCCCCCCCCCCCCCCCBr"}, {"compound_id": 3245073, "pref_name": "1,3-DIHYDRO-1-OXOISOBENZOFURAN-5-CARBONITRILE", "inchikey": "XEEGWTLAFIZLSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2", "smiles": "O=C1OCc2cc(ccc12)C#N"}, {"compound_id": 3234991, "pref_name": "7-[(6-DEOXY-\u00df-D-GALACTOPYRANOSYL)OXY]-4-METHYL-2H-1-BENZOPYRAN-2-ONE", "inchikey": "CQKHENXHLAUMBH-OSLYUKSHSA-N", "inchi": "InChI=1/C16H18O7/c1-7-5-12(17)23-11-6-9(3-4-10(7)11)22-16-15(20)14(19)13(18)8(2)21-16/h3-6,8,13-16,18-20H,1-2H3", "smiles": "O=C1OC=2C=C(OC3OC(C)C(O)C(O)C3O)C=CC2C(=C1)C"}, {"compound_id": 3455450, "pref_name": "N-(2-METHOXYPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "ZZBBTTRSDNXMKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F3N2O4/c1-9-13(15(16,17)18)19-24-14(9)23-8-12(21)20(2)10-6-4-5-7-11(10)22-3/h4-7H,8H2,1-3H3", "smiles": "COc1ccccc1N(C)C(=O)COc2onc(c2C)C(F)(F)F"}, {"compound_id": 3455386, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-METHYLINDOLIZINE-1-SULFONAMIDE", "inchikey": "NDEKOGXRGMMAAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N5O5S/c1-10-9-21-7-5-4-6-11(21)14(10)27(23,24)20-16(22)19-15-17-12(25-2)8-13(18-15)26-3/h4-9H,1-3H3,(H2,17,18,19,20,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C)cn3ccccc23)n1"}, {"compound_id": 3449191, "pref_name": "ETHYL 4-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)PHENOXY ACETATE", "inchikey": "HSTBQKDFHVTPEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O6/c1-4-22-15(19)10-23-11-5-7-12(8-6-11)24-16-17-13(20-2)9-14(18-16)21-3/h5-9H,4,10H2,1-3H3", "smiles": "CCOC(=O)COc1ccc(Oc2nc(OC)cc(OC)n2)cc1"}, {"compound_id": 3212466, "pref_name": "5-CYCLOPENTADECEN-1-ONE, 3-METHYL-", "inchikey": "NKMKFQCVDZVEJR-UHFFFAOYNA-N", "inchi": "InChI=1S/C16H28O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h8,10,15H,2-7,9,11-14H2,1H3/b10-8+/t15-/m0/s1", "smiles": "CC1CC=CCCCCCCCCCC(=O)C1"}, {"compound_id": 3211848, "pref_name": "1-HYDROXY-4-((4-METHOXYPHENYL)THIO)ANTHRAQUINONE", "inchikey": "GPKKHRIXFZCDJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14O4S/c1-25-12-6-8-13(9-7-12)26-17-11-10-16(22)18-19(17)21(24)15-5-3-2-4-14(15)20(18)23/h2-11,22H,1H3", "smiles": "COc1ccc(Sc2c3C(=O)c4c(cccc4)C(=O)c3c(O)cc2)cc1"}, {"compound_id": 3237864, "pref_name": "PHOSPHINE, TRICYCLOPENTYL-", "inchikey": "DHWBYAACHDUFAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H27P/c1-2-8-13(7-1)16(14-9-3-4-10-14)15-11-5-6-12-15/h13-15H,1-12H2", "smiles": "C1CCC(C1)P(C1CCCC1)C1CCCC1"}, {"compound_id": 3239350, "pref_name": "(S)-CIS-NEROLIDOL", "inchikey": "FQTLCLSUCSAZDY-QKXCFHHRSA-N", "inchi": "InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-/t15-/m1/s1", "smiles": "C/C(C)=CCCC(C)=C/CC[C@](C)(O)C=C"}, {"compound_id": 3208109, "pref_name": "(+)-ISOBOLDINE", "inchikey": "LINHZVMHXABQLB-ZDUSSCGKSA-N", "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC"}, {"compound_id": 3223374, "pref_name": "3-[2-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)ETHYLIDENE]PENTANE-2,4-DIONE", "inchikey": "OKUGEEUWTIUDSY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O2/c1-10-6-7-13(15(10,4)5)8-9-14(11(2)16)12(3)17/h6,9,13H,7-8H2,1-5H3", "smiles": "O=C(C(=CCC1CC=C(C)C1(C)C)C(=O)C)C"}, {"compound_id": 3427042, "pref_name": "CHRYSOPHANOL", "inchikey": "LQGUBLBATBMXHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3", "smiles": "Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1"}, {"compound_id": 3255176, "pref_name": "CARBAZOCINE", "inchikey": "MMGJNINGVUMRFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2/c1-2-7-19-16(5-1)17-13-20-18-6-3-4-10-22(18,21(17)23-19)11-12-24(20)14-15-8-9-15/h1-2,5,7,15,18,20,23H,3-4,6,8-14H2", "smiles": "C1CCC23CCN(CC4CC4)C(Cc5c2[nH]c6ccccc56)C3C1"}, {"compound_id": 3198549, "pref_name": "2,3-DIMETHOXYBENZYLAMINE", "inchikey": "LVMPWFJVYMXSNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,6,10H2,1-2H3", "smiles": "COc1c(OC)c(CN)ccc1"}, {"compound_id": 3438132, "pref_name": "5-PHENYL-1-(PIPERIDIN-1-YL)-12-(PYRROLIDIN-1-YL)-5,6,8,9, 10,11,12,12A-OCTAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]-AZEPIN-6-ONE", "inchikey": "FYCMFADOXAYJKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34N6O/c33-26-31-18-8-5-13-21(29-14-9-10-15-29)23(31)22-24(30-16-6-2-7-17-30)27-19-28-25(22)32(26)20-11-3-1-4-12-20/h1,3-4,11-12,19,21,23H,2,5-10,13-18H2", "smiles": "O=C1N2CCCCC(C2c3c(ncnc3N1c4ccccc4)N5CCCCC5)N6CCCC6"}, {"compound_id": 3227093, "pref_name": "N,N',N''-TRIBUTYL-1-METHYLSILANETRIAMINE", "inchikey": "GJQSLHYMHWQOQY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H33N3Si/c1-5-8-11-14-17(4,15-12-9-6-2)16-13-10-7-3/h14-16H,5-13H2,1-4H3", "smiles": "N(CCCC)[Si](NCCCC)(NCCCC)C"}, {"compound_id": 3199405, "pref_name": "(PERFLUOROCYCLOHEXYL)METHANOL", "inchikey": "ZFHKTQUHJNUDNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F11O/c8-2(1-19)3(9,10)5(13,14)7(17,18)6(15,16)4(2,11)12/h19H,1H2", "smiles": "OCC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3247304, "pref_name": "JE-2147", "inchikey": "CUFQBQOBLVLKRF-RZDMPUFOSA-N", "inchi": "InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1", "smiles": "Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C"}, {"compound_id": 3242345, "pref_name": "2-PENTYLIDENECYCLOPENTAN-1-ONE", "inchikey": "YZKUNNFZLUCEET-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h6H,2-5,7-8H2,1H3", "smiles": "O=C1C(=CCCCC)CCC1"}, {"compound_id": 2320539, "pref_name": "ALUMINUM ACETATE", "inchikey": "WCOATMADISNSBV-UHFFFAOYSA-K", "inchi": "InChI=1S/3C2H4O2.Al/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3", "smiles": "CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Al+3]"}, {"compound_id": 3441541, "pref_name": "3-BENZYL-7-METHYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4(1H,3H)-DIONE", "inchikey": "ASWFSKFSACKPJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O2/c1-9-7-11-14-12(18)16(13(19)17(11)15-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,18)", "smiles": "Cc1cc2NC(=O)N(Cc3ccccc3)C(=O)n2n1"}, {"compound_id": 3432589, "pref_name": "FENPROPIDIN", "inchikey": "MGNFYQILYYYUBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3", "smiles": "CC(CN1CCCCC1)Cc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3253952, "pref_name": "4-O-A-D-GLUCOPYRANOSYL-D-FRUCTOSE", "inchikey": "PFCRQPBOOFTZGQ-RGXJTGTOSA-N", "inchi": "InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h5-15,17-21H,1-3H2", "smiles": "O=C(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO"}, {"compound_id": 3221157, "pref_name": "2-ETHYLHEXYL 4-(DIMETHYLAMINO)BENZOATE", "inchikey": "WYWZRNAHINYAEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)c1ccc(cc1)N(C)C"}, {"compound_id": 3438667, "pref_name": "4,4,6-TRIMETHYL-1-(PYRIDIN-4-YLMETHYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "QWOXKPSXIATUTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3S/c1-10-8-13(2,3)15-12(17)16(10)9-11-4-6-14-7-5-11/h4-8H,9H2,1-3H3,(H,15,17)", "smiles": "CC1=CC(C)(C)NC(=S)N1Cc2ccncc2"}, {"compound_id": 3197978, "pref_name": "TRISODIUM 5-[(7-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-8-[[4-(PHENYLAZO)-7-SULPHONATONAPHTHYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "GLMGZPBESXZAHR-UHFFFAOYSA-K", "inchi": "InChI=1/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-31-13-15-33(29-19-24(55(48,49)50)9-11-26(29)31)41-40-32-14-12-30(39-38-22-4-2-1-3-5-22)25-10-8-23(18-28(25)32)54(45,46)47;;;/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC=3C=CC=CC3)=CC=C(N=NC4=CC=C(N=NC5=C(O)C6=CC(N)=CC=C6C=C5S(=O)(=O)[O-])C=7C=CC(=CC47)S(=O)(=O)[O-])C2C1"}, {"compound_id": 3453271, "pref_name": "N-(4-BROMOPHENYL)-2-((6-CHLOROPYRIDIN-3-YL)METHOXY)BENZAMIDE", "inchikey": "BZSSSHCUGJXKBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14BrClN2O2/c20-14-6-8-15(9-7-14)23-19(24)16-3-1-2-4-17(16)25-12-13-5-10-18(21)22-11-13/h1-11H,12H2,(H,23,24)", "smiles": "Clc1ccc(COc2ccccc2C(=O)Nc3ccc(Br)cc3)cn1"}, {"compound_id": 3242258, "pref_name": "1-ETHYL-1-PHENYLHYDRAZINE", "inchikey": "NQSIARGGPGHMCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-2-10(9)8-6-4-3-5-7-8/h3-7H,2,9H2,1H3", "smiles": "CCN(N)c1ccccc1"}, {"compound_id": 3252015, "pref_name": "1-[DIFLUORO(TRIFLUOROMETHOXY)METHOXY]-1,2,2-TRIFLUOROETHENE", "inchikey": "PODVJTKDNVRRMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F8O2/c5-1(6)2(7)13-4(11,12)14-3(8,9)10", "smiles": "FC(F)=C(F)OC(F)(F)OC(F)(F)F"}, {"compound_id": 3219228, "pref_name": "3,4-DIAMINOPYRIDINE", "inchikey": "OYTKINVCDFNREN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)", "smiles": "Nc1c(N)cncc1"}, {"compound_id": 2320868, "pref_name": "DEXPRAMIPEXOLE DIHYDROCHLORIDE", "inchikey": "APVQOOKHDZVJEX-LSBIWMFESA-N", "inchi": "InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m1.../s1", "smiles": "CCCN[C@@H]1CCc2nc(N)sc2C1.Cl.Cl.O"}, {"compound_id": 3227276, "pref_name": "2,4-DINITROSTILBENE", "inchikey": "YHUVJTKXOKHAQP-VOTSOKGWSA-N", "inchi": "InChI=1/C14H10N2O4/c17-15(18)13-9-8-12(14(10-13)16(19)20)7-6-11-4-2-1-3-5-11/h1-10H", "smiles": "O=[N+]([O-])C1=CC=C(C=CC=2C=CC=CC2)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3220253, "pref_name": "DIISOCETYL  ADIPATE", "inchikey": "PPOZILIWLOFYOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H74O4/c1-5-9-13-17-19-23-29-35(27-21-15-11-7-3)33-41-37(39)31-25-26-32-38(40)42-34-36(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h35-36H,5-34H2,1-4H3", "smiles": "CCCCCCCCC(CCCCCC)COC(=O)CCCCC(=O)OCC(CCCCCC)CCCCCCCC"}, {"compound_id": 3444068, "pref_name": "N-BENZYL-1-(2-CHLOROQUINOLIN-3-YL)METHANAMINE", "inchikey": "HJAVCVQWTOQMRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2/c18-17-15(10-14-8-4-5-9-16(14)20-17)12-19-11-13-6-2-1-3-7-13/h1-10,19H,11-12H2", "smiles": "Clc1nc2ccccc2cc1CNCc3ccccc3"}, {"compound_id": 3195892, "pref_name": "ALPHA-AMYL CINNAMALDEHYDE", "inchikey": "HMKKIXGYKWDQSV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3", "smiles": "O=CC(CCCCC)=Cc1ccccc1"}, {"compound_id": 3439480, "pref_name": "N-(7-CYANO-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO)-1H-PYRROLIZIN-6-YL)-3-OXOBUTANAMIDE", "inchikey": "JVJMTWATHLEQSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4O4/c1-11(21)9-14(22)18-15-12(10-17)13-3-2-4-20(13)16(15,23)19-5-7-24-8-6-19/h15,23H,2-9H2,1H3,(H,18,22)", "smiles": "CC(=O)CC(=O)NC1C(=C2CCCN2C1(O)N3CCOCC3)C#N"}, {"compound_id": 3240682, "pref_name": "PHENOL, 2-CHLORO-4-NITRO-", "inchikey": "BOFRXDMCQRTGII-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H", "smiles": "Oc1ccc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3205346, "pref_name": "ETHYL 3-(6-METHYL-3-PYRIDYL)PROPIONATE", "inchikey": "ZABMIGDVOIATQB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO2/c1-3-14-11(13)7-6-10-5-4-9(2)12-8-10/h4-5,8H,3,6-7H2,1-2H3", "smiles": "O=C(OCC)CCC1=CN=C(C=C1)C"}, {"compound_id": 3455411, "pref_name": "2-CYCLOHEXYL-6-METHOXY-4-((3-METHYLPIPERIDIN-1-YL)METHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "XZEMJEAGWBDIHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31NO3/c1-14-7-6-10-20(12-14)13-16-11-17(22-2)23-19(18(16)21)15-8-4-3-5-9-15/h11,14-15,17,19H,3-10,12-13H2,1-2H3", "smiles": "COC1OC(C2CCCCC2)C(=O)C(=C1)CN3CCCC(C)C3"}, {"compound_id": 3235610, "pref_name": "4,4'-[(1,3-DIOXODISILOXANE-1,3-DIYL)DIETHYLENE]BIS(BENZENESULPHONIC) ACID", "inchikey": "SIQYGNVXWINPEU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18O9S2Si2/c17-26(18,19)15-5-1-13(2-6-15)9-11-28(23)25-29(24)12-10-14-3-7-16(8-4-14)27(20,21)22/h1-8H,9-12H2,(H,17,18,19)(H,20,21,22)", "smiles": "O=[Si](O[Si](=O)CCC1=CC=C(C=C1)S(=O)(=O)O)CCC2=CC=C(C=C2)S(=O)(=O)O"}, {"compound_id": 3203952, "pref_name": "2-ETHYL-5-METHYL-1H-IMIDAZOLE-4-CARBODITHIOIC ACID", "inchikey": "WQKQGRXNHYXVAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2S2/c1-3-5-8-4(2)6(9-5)7(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)", "smiles": "CCc1nc(C(=S)S)c(C)[nH]1"}, {"compound_id": 3434863, "pref_name": "ALLYL BUTANOATE", "inchikey": "RMZIOVJHUJAAEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3", "smiles": "CCCC(=O)OCC=C"}, {"compound_id": 3446917, "pref_name": "1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-N-(4-(TRIFLUOROMETHYL)PHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "FLCCQRFJZOGUGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F6N3O2/c1-29-10-16(17(30)27-15-7-5-13(6-8-15)19(21,22)23)18(28-29)31-11-12-3-2-4-14(9-12)20(24,25)26/h2-10H,11H2,1H3,(H,27,30)", "smiles": "Cn1cc(C(=O)Nc2ccc(cc2)C(F)(F)F)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3444560, "pref_name": "3-BENZOYL-7,8-DIHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "GWOOGDOWVLPITB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO3/c18-14-8-4-7-13-11(14)9-12(16(20)17-13)15(19)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,17,20)", "smiles": "O=C(C1=CC2=C(CCCC2=O)NC1=O)c3ccccc3"}, {"compound_id": 3238292, "pref_name": "LINALYL CINNAMATE", "inchikey": "DPFUEXLIKDHJNB-BUHFOSPRSA-N", "inchi": "InChI=1S/C19H24O2/c1-5-19(4,15-9-10-16(2)3)21-18(20)14-13-17-11-7-6-8-12-17/h5-8,10-14H,1,9,15H2,2-4H3/b14-13+", "smiles": "CC(C)=CCCC(C)(OC(=O)C=Cc1ccccc1)C=C"}, {"compound_id": 3450387, "pref_name": "3-(3,4-DIMETHYLPHENYL)-N-(4-HYDROXYPHENETHYL)-3-(PYRIDIN-4-YL)ACRYLAMIDE", "inchikey": "SNWRFEDVNXTNGJ-XQNSMLJCSA-N", "inchi": "InChI=1S/C24H24N2O2/c1-17-3-6-21(15-18(17)2)23(20-10-12-25-13-11-20)16-24(28)26-14-9-19-4-7-22(27)8-5-19/h3-8,10-13,15-16,27H,9,14H2,1-2H3,(H,26,28)/b23-16+", "smiles": "Cc1ccc(cc1C)\\C(=C\\C(=O)NCCc2ccc(O)cc2)\\c3ccncc3"}, {"compound_id": 3205805, "pref_name": "4-TERT-BUTYLCYCLOHEXANONE", "inchikey": "YKFKEYKJGVSEIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3", "smiles": "CC(C)(C)C1CCC(=O)CC1"}, {"compound_id": 3224347, "pref_name": "3,8-DICHLORO-5,10-BIS[(3-CHLOROPHENYL)AMINO]PYRENE-1,6-DIONE", "inchikey": "WTZQBZUVIDGHKE-UHFFFAOYSA-N", "inchi": "InChI=1/C28H14Cl4N2O2/c29-13-3-1-5-15(7-13)33-21-9-17-19(31)12-24(36)28-22(34-16-6-2-4-14(30)8-16)10-18-20(32)11-23(35)27(21)25(18)26(17)28/h1-12,33-34H", "smiles": "O=C1C=C(Cl)C=2C=C(NC=3C=CC=C(Cl)C3)C=4C(=O)C=C(Cl)C5=CC(NC=6C=CC=C(Cl)C6)=C1C2C54"}, {"compound_id": 3222346, "pref_name": "PERFLUORO(2-ETHOXYETHANE)SULFONIC ACID", "inchikey": "RJGUAQKOHAABLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HF9O4S/c5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16/h(H,14,15,16)", "smiles": "OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F"}, {"compound_id": 3232217, "pref_name": "2-CYANOBENZOYL CHLORIDE", "inchikey": "STNAQENUCOFEKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4ClNO/c9-8(11)7-4-2-1-3-6(7)5-10/h1-4H", "smiles": "ClC(=O)c1c(cccc1)C#N"}, {"compound_id": 3454984, "pref_name": "S-ETHYLAZEPINE-1-CARBOTHIOATE", "inchikey": "NJJQUPDAFCELJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h3-8H,2H2,1H3", "smiles": "CCSC(=O)N1C=CC=CC=C1"}, {"compound_id": 3258857, "pref_name": "2-NAPHTHALENESULFONIC ACID, 7-AMINO-4-[[(4-METHYLPHENYL)SULFONYL]OXY]-", "inchikey": "LPDSDGMZMLAGJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO6S2/c1-11-2-5-14(6-3-11)26(22,23)24-17-10-15(25(19,20)21)9-12-8-13(18)4-7-16(12)17/h2-10H,18H2,1H3,(H,19,20,21)", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc1cc(cc2c1ccc(N)c2)S(=O)(=O)O"}, {"compound_id": 3212938, "pref_name": "3-METHYL-4-NITROANISOLE", "inchikey": "RTZOGYCMIMOVHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3", "smiles": "COc1cc(C)c(cc1)[N+](=O)[O-]"}, {"compound_id": 3193313, "pref_name": "PROFEXALONE", "inchikey": "AUVLZBKTWSCAIM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2O3/c1-2-8-14-12(16)15-9-11(18-13(15)17)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,16)", "smiles": "O=C1OC(C=2C=CC=CC2)CN1C(=O)NCCC"}, {"compound_id": 3448257, "pref_name": "METHYL 8-[1-(4-CHLOROPHENYL)-2-(1,2,4-TRIAZOL-1-YL)ETHOXY]OCTANATE", "inchikey": "DRKXRCRSFSXMRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN3O3/c1-25-19(24)7-5-3-2-4-6-12-26-18(13-23-15-21-14-22-23)16-8-10-17(20)11-9-16/h8-11,14-15,18H,2-7,12-13H2,1H3", "smiles": "COC(=O)CCCCCCCOC(Cn1cncn1)c2ccc(Cl)cc2"}, {"compound_id": 3217731, "pref_name": "INDAN-5-SULPHONAMIDE", "inchikey": "XVQJTFMKKZBBSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)", "smiles": "NS(=O)(=O)c1cc2c(CCC2)cc1"}, {"compound_id": 3449896, "pref_name": "RAC-(E)-2-(2-((1-(2,5-DIMETHYLPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "CYHPJQFTJDXVJS-XQNSMLJCSA-N", "inchi": "InChI=1S/C21H26N2O3/c1-14-10-11-15(2)19(12-14)16(3)23-26-13-17-8-6-7-9-18(17)20(25-5)21(24)22-4/h6-12,20H,13H2,1-5H3,(H,22,24)/b23-16+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2cc(C)ccc2C"}, {"compound_id": 3241937, "pref_name": "4'-CYANOBENZANILIDE", "inchikey": "BXZUKYCXOQHJAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O/c15-10-11-6-8-13(9-7-11)16-14(17)12-4-2-1-3-5-12/h1-9H,(H,16,17)", "smiles": "O=C(Nc1ccc(cc1)C#N)c1ccccc1"}, {"compound_id": 3213577, "pref_name": "2-CHLOROBUTYL CHLOROFORMATE", "inchikey": "AJSFSBHXXNBWPV-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8Cl2O2/c1-2-4(6)3-9-5(7)8/h4H,2-3H2,1H3", "smiles": "O=C(Cl)OCC(Cl)CC"}, {"compound_id": 3195509, "pref_name": "2-BUTENOIC ACID", "inchikey": "LDHQCZJRKDOVOX-UHFFFAOYSA-N", "smiles": "CC=CC(O)=O"}, {"compound_id": 3225982, "pref_name": "AMISULPRIDE-MET 11 -316", "inchikey": "LDBWQIYXHPRJSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O6S/c1-3-21(18,19)10-4-7(9(20-2)5-8(10)13)12(17)14-6-11(15)16/h4-5H,3,6,13H2,1-2H3,(H,14,17)(H,15,16)", "smiles": "S(=O)(c1c(N)cc(OC)c(C(NCC(O)=O)=O)c1)(CC)=O"}, {"compound_id": 3262085, "pref_name": "N-(2-HYDROXYETHYL)-1-ISOPROPYL-N-METHYLCYCLOHEPTANECARBOXAMIDE", "inchikey": "SIVGWAIMPBVZEW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27NO2/c1-12(2)14(8-6-4-5-7-9-14)13(17)15(3)10-11-16/h12,16H,4-11H2,1-3H3", "smiles": "O=C(N(C)CCO)C1(CCCCCC1)C(C)C"}, {"compound_id": 3258901, "pref_name": "POLY(N-ACETYLGLUCOSAMINE 1-PHOSPHATE)", "inchikey": "FZLJPEPAYPUMMR-FMDGEEDCSA-N", "inchi": "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1", "smiles": "CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O"}, {"compound_id": 3250846, "pref_name": "2-[4-(DIBUTYLAMINO)-2-HYDROXYBENZOYL]BENZOIC ACID", "inchikey": "QPNFUBAIQZJEPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO4/c1-3-5-13-23(14-6-4-2)16-11-12-19(20(24)15-16)21(25)17-9-7-8-10-18(17)22(26)27/h7-12,15,24H,3-6,13-14H2,1-2H3,(H,26,27)", "smiles": "CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(O)=O)c(O)c1"}, {"compound_id": 3229262, "pref_name": "2-BROMO-N-(2-(2-CHLOROBENZOYL)-4-NITROPHENYL)ACETAMIDE", "inchikey": "XSTMFEOLMKEEMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrClN2O4/c16-8-14(20)18-13-6-5-9(19(22)23)7-11(13)15(21)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,18,20)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)CBr)c(c1)C(=O)c1c(Cl)cccc1"}, {"compound_id": 3203110, "pref_name": "OXAMARINE", "inchikey": "KDZPIXVLPYVHDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34N2O4/c1-6-23(7-2)10-12-26-20-15-18-17(5)14-22(25)28-19(18)16-21(20)27-13-11-24(8-3)9-4/h14-16H,6-13H2,1-5H3", "smiles": "CCN(CC)CCOc1cc2OC(=O)C=C(C)c2cc1OCCN(CC)CC"}, {"compound_id": 3216016, "pref_name": "PROPANEDIOIC ACID, BIS(1,1-DIMETHYLETHYL) ESTER", "inchikey": "CLPHAYNBNTVRDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3", "smiles": "CC(C)(C)OC(=O)CC(=O)OC(C)(C)C"}, {"compound_id": 3193610, "pref_name": "N-(1-METHYLPROPYL)-N'-PHENYLBENZENE-1,4-DIAMINE", "inchikey": "LIAVGCGPNJLGQT-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20N2/c1-3-13(2)17-15-9-11-16(12-10-15)18-14-7-5-4-6-8-14/h4-13,17-18H,3H2,1-2H3", "smiles": "C=1C=CC(=CC1)NC2=CC=C(C=C2)NC(C)CC"}, {"compound_id": 3448087, "pref_name": "2,4'-OXYBIS(NITROBENZENE)", "inchikey": "KDIBCWWBNMTRPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O5/c15-13(16)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)14(17)18/h1-8H", "smiles": "[O-][N+](=O)c1ccc(Oc2ccccc2[N+](=O)[O-])cc1"}, {"compound_id": 3215506, "pref_name": "2-PROPYNYL PROPIONATE", "inchikey": "BGRYSGVIVVUJHH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O2/c1-3-5-8-6(7)4-2/h1H,4-5H2,2H3", "smiles": "O=C(OCC#C)CC"}, {"compound_id": 3192869, "pref_name": "3,6-DIMETHYL-3-OCTANOL", "inchikey": "NPHCXUPGMINOPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O/c1-5-9(3)7-8-10(4,11)6-2/h9,11H,5-8H2,1-4H3", "smiles": "CCC(C)CCC(C)(O)CC"}, {"compound_id": 3442466, "pref_name": "ETHYL 3-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-OXO-7-(TRIFLUOROMETHYL)-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "MKMMHBDCYJBZIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7Cl2F6N5O3/c1-2-31-12(29)8-10(15(21,22)23)25-28-11(8)24-26-27(13(28)30)9-6(16)3-5(4-7(9)17)14(18,19)20/h3-4H,2H2,1H3", "smiles": "CCOC(=O)c1c2N=NN(C(=O)n2nc1C(F)(F)F)c3c(Cl)cc(cc3Cl)C(F)(F)F"}, {"compound_id": 3431360, "pref_name": "1-ETHYL-8-METHOXY-BETA-CARBOLINE ", "inchikey": "XOBFACUQMALBEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O/c1-3-11-13-10(7-8-15-11)9-5-4-6-12(17-2)14(9)16-13/h4-8,16H,3H2,1-2H3", "smiles": "CCc1nccc2c3cccc(OC)c3[nH]c12"}, {"compound_id": 3237747, "pref_name": "T-NORCHLORO ACETOCHLOR", "inchikey": "CGTPWDSKALFRMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-5-13-9-7-8-11(3)14(13)15(12(4)16)10-17-6-2/h7-9H,5-6,10H2,1-4H3", "smiles": "CC(=O)N(COCC)c1c(C)cccc1CC"}, {"compound_id": 3246630, "pref_name": "DISODIUM 1-AMINO-9,10-DIHYDRO-4-(4-METHYLSULPHONATOANILINO)-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "NBJQPAULBDGWIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O8S2/c1-11-6-8-12(9-7-11)23(33(29,30)31)15-10-16(32(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10H,22H2,1H3,(H,26,27,28)(H,29,30,31)", "smiles": "[Na+].[Na+].Cc1ccc(cc1)N(c2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3210652, "pref_name": "2,3,5,6-TETRABROMOHYDROQUINONE", "inchikey": "DTFQULSULHRJOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H", "smiles": "Oc1c(Br)c(Br)c(O)c(Br)c1Br"}, {"compound_id": 3453033, "pref_name": "(S)-1-CYCLOPROPYL-6-FLUORO-7-(3-METHYLPIPERAZIN-1-YL)-4-OXO-8-(TRIFLUOROMETHOXY)-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID HYDROCHLORIDE", "inchikey": "NYNHUCCHHOMYEA-FVGYRXGTSA-N", "inchi": "InChI=1S/C19H19F4N3O4.ClH/c1-9-7-25(5-4-24-9)15-13(20)6-11-14(17(15)30-19(21,22)23)26(10-2-3-10)8-12(16(11)27)18(28)29;/h6,8-10,24H,2-5,7H2,1H3,(H,28,29);1H/t9-;/m0./s1", "smiles": "Cl.C[C@H]1CN(CCN1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC(F)(F)F)C(=O)O"}, {"compound_id": 3446890, "pref_name": "3-(4-CHLORO-2-METHYLPHENYLIMINO)TETRAHYDRO-[1,3,4]THIADIAZOLO[3,4-A]PYRIDAZINE-1(3H)-THIONE", "inchikey": "MNGWMNYHZWVRJJ-QINSGFPZSA-N", "inchi": "InChI=1S/C13H14ClN3S2/c1-9-8-10(14)4-5-11(9)15-12-16-6-2-3-7-17(16)13(18)19-12/h4-5,8H,2-3,6-7H2,1H3/b15-12-", "smiles": "Cc1cc(Cl)ccc1\\N=C\\2/SC(=S)N3CCCCN23"}, {"compound_id": 3432465, "pref_name": "(Z)-5-((5-CHLORO-1-(3-(DIMETHYLAMINO)PROPYL)-2-OXOINDOLIN-3-YLIDENE)METHYL)-N-(2-(DIETHYLAMINO)ETHYL)-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE", "inchikey": "ZLVCLUMICKGDKK-XLNRJJMWSA-N", "inchi": "InChI=1S/C27H38ClN5O2/c1-7-32(8-2)15-12-29-26(34)25-18(3)23(30-19(25)4)17-22-21-16-20(28)10-11-24(21)33(27(22)35)14-9-13-31(5)6/h10-11,16-17,30H,7-9,12-15H2,1-6H3,(H,29,34)/b22-17-", "smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(\\C=C\\2/C(=O)N(CCCN(C)C)c3ccc(Cl)cc23)c1C"}, {"compound_id": 3209179, "pref_name": "(2S,3S,4S,5R)-6-[2-(1,3-BENZODIOXOL-5-YL)-6-METHYL-4-OXOCHROMEN-3-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "NKDPDGKGOPGXMS-GWQNJANKSA-N", "inchi": "InChI=1S/C23H20O11/c1-9-2-4-12-11(6-9)15(24)20(19(32-12)10-3-5-13-14(7-10)31-8-30-13)33-23-18(27)16(25)17(26)21(34-23)22(28)29/h2-7,16-18,21,23,25-27H,8H2,1H3,(H,28,29)/t16-,17-,18+,21-,23?/m0/s1", "smiles": "Cc1ccc2c(c1)c(=O)c(c(c1ccc3c(c1)OCO3)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3206322, "pref_name": "1,1'-(2,2,2-TRICHLOROETHYLIDENE)DIBENZENE", "inchikey": "ZADGQTHIZZOKGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl3/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H", "smiles": "ClC(Cl)(Cl)C(c1ccccc1)c1ccccc1"}, {"compound_id": 3453624, "pref_name": "REL-TRANS-2-(4-CHLOROBENZYL)-CIS-5-ISOPROPYL-L-(LH-L,2,4-TRIAZOL-L-YLMETHYL)CYCLOPENTANOL", "inchikey": "QTYCMDBMOLSEAM-SZMVWBNQSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3/t15-,17-,18-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3214384, "pref_name": "2-BUTYL-4,4,6-TRIMETHYL-1,3-DIOXANE", "inchikey": "QUBNQDBPPTZYJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-5-6-7-10-12-9(2)8-11(3,4)13-10/h9-10H,5-8H2,1-4H3", "smiles": "CCCCC1OC(C)CC(C)(C)O1"}, {"compound_id": 3447187, "pref_name": "4-METHYL-6-(TRIFLUOROMETHYL)-N-(4-(TRIFLUOROMETHYL)BENZYL)-1,3,5-TRIAZIN-2-AMINE ", "inchikey": "HKWSLHKFXALNTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F6N4/c1-7-21-10(13(17,18)19)23-11(22-7)20-6-8-2-4-9(5-3-8)12(14,15)16/h2-5H,6H2,1H3,(H,20,21,22,23)", "smiles": "Cc1nc(NCc2ccc(cc2)C(F)(F)F)nc(n1)C(F)(F)F"}, {"compound_id": 3208320, "pref_name": "1-(3-HYDROXYPHENYL)ACETONE", "inchikey": "HCVOPFJFJCPIPT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O2/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6,11H,5H2,1H3", "smiles": "O=C(C)CC=1C=CC=C(O)C1"}, {"compound_id": 3249050, "pref_name": "A-ETHYL-4,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-4-ENE-3-METHANOL", "inchikey": "CROUXCFPFDNCIO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-5-12(14)9-7-11-10(6-8(9)2)13(11,3)4/h6,9-12,14H,5,7H2,1-4H3", "smiles": "OC(CC)C1C(=CC2C(C1)C2(C)C)C"}, {"compound_id": 3223458, "pref_name": "(2S,3S,4S,5R)-6-[5-[(1S)-1-(2,3-DIMETHYLPHENYL)ETHYL]-1H-IMIDAZOL-3-IUM-3-YL]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "FREYOLUEFLYXMW-FJMDGSOVSA-O", "inchi": "InChI=1S/C19H24N2O6/c1-9-5-4-6-12(10(9)2)11(3)13-7-21(8-20-13)18-16(24)14(22)15(23)17(27-18)19(25)26/h4-8,11,14-18,22-24H,1-3H3,(H,25,26)/p+1/t11-,14-,15-,16+,17-,18?/m0/s1", "smiles": "Cc1cccc(c1C)[C@H](C)C1=CN(C=[NH+]1)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3261328, "pref_name": "3-HYDROXYCARBOFURAN", "inchikey": "RHSUJRQZTQNSLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)", "smiles": "CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C"}, {"compound_id": 3254760, "pref_name": "CHRYSOMYCIN B", "inchikey": "BJPYMDSMDBCKEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28O9/c1-11-8-15-19(17(9-11)33-4)14-10-18(34-5)21-16(28)7-6-13(20(21)22(14)36-26(15)31)23-25(30)27(3,32)24(29)12(2)35-23/h6-10,12,23-25,28-30,32H,1-5H3", "smiles": "COc1cc(C)cc2C(=O)Oc3c(cc(OC)c4c(O)ccc(C5OC(C)C(O)C(C)(O)C5O)c34)c12"}, {"compound_id": 3444445, "pref_name": "7-CHLORO-6-(4-ETHOXYPHENYLAMINO)QUINAZOLINE-5,8-DIONE", "inchikey": "PPVQCOYCPFSWOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O3/c1-2-23-10-5-3-9(4-6-10)20-14-12(17)16(22)13-11(15(14)21)7-18-8-19-13/h3-8,20H,2H2,1H3", "smiles": "CCOc1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)cc1"}, {"compound_id": 3202711, "pref_name": "2,3,7-TRIMETHYLQUINOXALIN-6-OL", "inchikey": "ZSAFSOKZRQIORD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O/c1-6-4-9-10(5-11(6)14)13-8(3)7(2)12-9/h4-5,14H,1-3H3", "smiles": "OC1=CC=2N=C(C(=NC2C=C1C)C)C"}, {"compound_id": 3426989, "pref_name": "RAC-ETHYL 2-(4-((6-CHLOROQUINAZOLIN-2-YL)(METHYL)AMINO)PHENOXY)PROPANOATE", "inchikey": "AQLGMZXCXUODSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3O3/c1-4-26-19(25)13(2)27-17-8-6-16(7-9-17)24(3)20-22-12-14-11-15(21)5-10-18(14)23-20/h5-13H,4H2,1-3H3", "smiles": "CCOC(=O)C(C)Oc1ccc(cc1)N(C)c2ncc3cc(Cl)ccc3n2"}, {"compound_id": 3199033, "pref_name": "CALCIUM-ALUMINUM OXIDE", "inchikey": "SZQKIMURETYSEU-UHFFFAOYSA-N", "inchi": "InChI=1S/2Al.2Ca.5O/q;;2*+2;;4*-1", "smiles": "[Ca++].[Ca++].[O-][Al]([O-])O[Al]([O-])[O-]"}, {"compound_id": 3452852, "pref_name": "4-{[2-OXO-1,2-DIHYDROACENAPHTHYLENE-1-YLIDENE]AMINO}BUTANOICACID", "inchikey": "WYGGQRBHTRKTQL-BMRADRMJSA-N", "inchi": "InChI=1S/C16H13NO3/c18-13(19)8-3-9-17-15-11-6-1-4-10-5-2-7-12(14(10)11)16(15)20/h1-2,4-7H,3,8-9H2,(H,18,19)/b17-15+", "smiles": "OC(=O)CCC\\N=C/1\\C(=O)c2cccc3cccc1c23"}, {"compound_id": 3449850, "pref_name": "(R)-1-(2-METHOXYPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "CULWPQJXTYWKCE-GFCCVEGCSA-N", "inchi": "InChI=1S/C16H18N2O2/c1-12(13-8-4-3-5-9-13)17-16(19)18-14-10-6-7-11-15(14)20-2/h3-12H,1-2H3,(H2,17,18,19)/t12-/m1/s1", "smiles": "COc1ccccc1NC(=O)N[C@H](C)c2ccccc2"}, {"compound_id": 3243185, "pref_name": "1,2,4,6,7,8-HEXACHLORODIBENZOFURAN", "inchikey": "CKDDYGBBKXIHRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-4-1-3-7-8(16)5(14)2-6(15)12(7)19-11(3)10(18)9(4)17/h1-2H", "smiles": "ClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=C(Cl)C(Cl)=C1;Clc1cc(Cl)c2oc3c(Cl)c(Cl)c(Cl)cc3c2c1Cl"}, {"compound_id": 3253964, "pref_name": "3-(6-(2-DIMETHYLAMINOETHYL)-1,3-BENZODIOXOL-5-YLMETHYLENE)-6,7-DIMETHOXYISOINDOLIN-1-ONE HYDROCHLORIDE", "inchikey": "UGUBGMSQMCPJQE-UHFFFAOYSA-N", "inchi": "InChI=1/C22H24N2O5.ClH/c1-24(2)8-7-13-10-18-19(29-12-28-18)11-14(13)9-16-15-5-6-17(26-3)21(27-4)20(15)22(25)23-16;/h5-6,9-11H,7-8,12H2,1-4H3,(H,23,25);1H", "smiles": "Cl.O=C1NC(=CC2=CC=3OCOC3C=C2CCN(C)C)C4=CC=C(OC)C(OC)=C14"}, {"compound_id": 3228693, "pref_name": "MYFADOL", "inchikey": "XMSWGYQEWPUOKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO2/c1-16-21(2,18-10-6-11-19(23)14-18)12-7-13-22(16)15-20(24)17-8-4-3-5-9-17/h3-6,8-11,14,16,23H,7,12-13,15H2,1-2H3", "smiles": "CC1N(CCCC1(C)c2cccc(O)c2)CC(=O)c3ccccc3"}, {"compound_id": 3212998, "pref_name": "N-[3-(TRIDECYLOXY)PROPYL]PROPANE-1,3-DIAMINE", "inchikey": "GKZAXVVXQZKVLY-UHFFFAOYSA-N", "inchi": "InChI=1/C19H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-18-22-19-14-17-21-16-13-15-20/h21H,2-20H2,1H3", "smiles": "O(CCCNCCCN)CCCCCCCCCCCCC"}, {"compound_id": 3200500, "pref_name": "CHLORO(CHLOROMETHYL)METHYLPHOSPHINE OXIDE", "inchikey": "ZDXUZZVQABKQKW-UHFFFAOYSA-N", "inchi": "InChI=1/C2H5Cl2OP/c1-6(4,5)2-3/h2H2,1H3", "smiles": "O=P(Cl)(C)CCl"}, {"compound_id": 3253630, "pref_name": "2-TERT-BUTYLPYRAZINE", "inchikey": "YNQZVOWNJKASKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-8(2,3)7-6-9-4-5-10-7/h4-6H,1-3H3", "smiles": "CC(C)(C)c1cnccn1"}, {"compound_id": 3447900, "pref_name": "PARTHENIOL", "inchikey": "DYXWUZXSAMLWND-TZPHEIQMSA-N", "inchi": "InChI=1S/C15H24O/c1-10-6-5-7-11(2)9-13(16)14-12(8-10)15(14,3)4/h7-8,12-14,16H,5-6,9H2,1-4H3/b10-8+,11-7+/t12-,13-,14-/m0/s1", "smiles": "C\\C\\1=C/[C@H]2[C@@H]([C@@H](O)C\\C(=C\\CC1)\\C)C2(C)C"}, {"compound_id": 3244761, "pref_name": "5-AMINOPHTHALIDE", "inchikey": "ISMUWQMUWFPFBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4,9H2", "smiles": "Nc1ccc2C(=O)OCc2c1"}, {"compound_id": 3239972, "pref_name": "ECHIVULGARINE", "inchikey": "JZEITCZHHKPGHS-LTCADICWSA-N", "inchi": "InChI=1S/C25H37NO8/c1-8-15(3)21(27)33-17(5)25(31,24(6,7)30)23(29)32-14-18-12-19-20(10-11-26(19)13-18)34-22(28)16(4)9-2/h8-9,12,17,19-20,30-31H,10-11,13-14H2,1-7H3/b15-8-,16-9-/t17-,19+,20+,25-/m0/s1", "smiles": "C/C=C(/C)C(=O)O[C@@H]1CCN2[C@@H]1C=C(C2)COC(=O)[C@@]([C@H](C)OC(=O)/C(=CC)/C)(C(C)(C)O)O"}, {"compound_id": 3203912, "pref_name": "4-(4-FLUOROPHENYL)-2-METHYL-6-{[5-(PIPERIDIN-1-YL)PENTYL]OXY}PYRIMIDINE", "inchikey": "SZSHJTJCJOWMHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3", "smiles": "Cc1nc(OCCCCCN2CCCCC2)cc(-c2ccc(F)cc2)n1"}, {"compound_id": 3201999, "pref_name": "GAMMA-CAPROLACTONE", "inchikey": "JBFHTYHTHYHCDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3", "smiles": "CCC1CCC(=O)O1"}, {"compound_id": 3221888, "pref_name": "(ISOPROPYLIDENE)BIS(4,1-PHENYLENEOXYETHYLENE) DILAURATE", "inchikey": "DPZRLVKUOYEOLE-UHFFFAOYSA-N", "inchi": "InChI=1/C43H68O6/c1-5-7-9-11-13-15-17-19-21-23-41(44)48-35-33-46-39-29-25-37(26-30-39)43(3,4)38-27-31-40(32-28-38)47-34-36-49-42(45)24-22-20-18-16-14-12-10-8-6-2/h25-32H,5-24,33-36H2,1-4H3", "smiles": "O=C(OCCOC1=CC=C(C=C1)C(C2=CC=C(OCCOC(=O)CCCCCCCCCCC)C=C2)(C)C)CCCCCCCCCCC"}, {"compound_id": 3460272, "pref_name": "5-(3-(4-PHENYLPIPERAZIN-1-YL)PROPYL)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE", "inchikey": "NEUIVMZLDPIEPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4S/c25-20-21-18-9-8-16(15-19(18)22-20)5-4-10-23-11-13-24(14-12-23)17-6-2-1-3-7-17/h1-3,6-9,15H,4-5,10-14H2,(H2,21,22,25)", "smiles": "S=C1Nc2ccc(CCCN3CCN(CC3)c4ccccc4)cc2N1"}, {"compound_id": 3235242, "pref_name": "BARBITURIC ACID, 5,5-DIBUTYL-", "inchikey": "KXOZJFGEGGNJDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O3/c1-3-5-7-12(8-6-4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)", "smiles": "CCCCC1(CCCC)C(=O)NC(=O)NC1=O"}, {"compound_id": 3443833, "pref_name": "(E)-1,2-BIS(2,4-DICHLOROPHENYL)ETHENE", "inchikey": "VUHIYMLPHNVANS-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H8Cl4/c15-11-5-3-9(13(17)7-11)1-2-10-4-6-12(16)8-14(10)18/h1-8H/b2-1+", "smiles": "Clc1ccc(\\C=C\\c2ccc(Cl)cc2Cl)c(Cl)c1"}, {"compound_id": 2318565, "pref_name": "TAUROLITHOCHOLIC ACID", "inchikey": "QBYUNVOYXHFVKC-GBURMNQMSA-N", "inchi": "InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1", "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3229353, "pref_name": "ETHANOL, 2-METHOXY-, METHANESULFONATE", "inchikey": "BCKAHDGFNHDQST-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O4S/c1-7-3-4-8-9(2,5)6/h3-4H2,1-2H3", "smiles": "COCCOS(=O)(=O)C"}, {"compound_id": 3196749, "pref_name": "BISMUTH HYDROXIDE NITRATE OXIDE (BI5(OH)\u200b9(NO3)\u200b4O)", "inchikey": "QGWDKKHSDXWPET-UHFFFAOYSA-E", "inchi": "InChI=1S/5Bi.4NO3.9H2O.O/c;;;;;4*2-1(3)4;;;;;;;;;;/h;;;;;;;;;9*1H2;/q5*+3;4*-1;;;;;;;;;;-2/p-9", "smiles": "[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[O--].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[O-]N(=O)=O.[O-]N(=O)=O.[O-]N(=O)=O.[O-]N(=O)=O"}, {"compound_id": 3210002, "pref_name": "PIDOTIMOD", "inchikey": "UUTKICFRNVKFRG-WDSKDSINSA-N", "inchi": "InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1", "smiles": "O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1"}, {"compound_id": 3445666, "pref_name": "2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)-3-P-TOLYLPROPANOIC ACID", "inchikey": "FQVPNGKYWPHCTI-XJVQAEGPSA-N", "inchi": "InChI=1S/C41H61NO4/c1-26-9-11-27(12-10-26)23-30(35(45)46)42-34(44)25-41-21-19-36(2,3)24-29(41)28-13-14-32-38(6)17-16-33(43)37(4,5)31(38)15-18-40(32,8)39(28,7)20-22-41/h9-13,29-33,43H,14-25H2,1-8H3,(H,42,44)(H,45,46)/t29-,30?,31-,32+,33-,38-,39+,40+,41+/m0/s1", "smiles": "Cc1ccc(CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C4=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3)C(=O)O)cc1"}, {"compound_id": 3451491, "pref_name": "(1E,6E)-4,4-DIMETHYL-1,7-DIPHENYLHEPTA-1,6-DIENE-3,5-DIONE", "inchikey": "WITXTXQIXXAMJS-WXUKJITCSA-N", "inchi": "InChI=1S/C21H20O2/c1-21(2,19(22)15-13-17-9-5-3-6-10-17)20(23)16-14-18-11-7-4-8-12-18/h3-16H,1-2H3/b15-13+,16-14+", "smiles": "CC(C)(C(=O)\\C=C\\c1ccccc1)C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 2123802, "pref_name": "ELIGLUSTAT TARTRATE", "inchikey": "KUBARPMUNHKBIQ-ZBPSDVLKSA-N", "inchi": "InChI=1S/2C23H36N2O4.C4H6O6/c2*1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20;5-1(3(7)8)2(6)4(9)10/h2*10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t2*19-,23-;/m11./s1", "smiles": "CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3448786, "pref_name": "THREO-1-BENZYL-3-((2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "HOCKLGZDTABYEP-PXNSSMCTSA-N", "inchi": "InChI=1S/C21H23NO4/c23-20(16-8-9-18-19(13-16)26-12-11-25-18)17-7-4-10-22(21(17)24)14-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17,20,23H,4,7,10-12,14H2/t17-,20-/m0/s1", "smiles": "O[C@H]([C@@H]1CCCN(Cc2ccccc2)C1=O)c3ccc4OCCOc4c3"}, {"compound_id": 3444540, "pref_name": "1,1-DIETHYL-3-(2-METHYLTHIO QUINAZOLIN-3-YL-4(3H)-ONE)THIOUREA", "inchikey": "LZUYNVPCVYECSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4OS2/c1-4-17(5-2)13(20)16-18-12(19)10-8-6-7-9-11(10)15-14(18)21-3/h6-9H,4-5H2,1-3H3,(H,16,20)", "smiles": "CCN(CC)C(=S)NN1C(=Nc2ccccc2C1=O)SC"}, {"compound_id": 3208072, "pref_name": "1-METHYL-1H-INDENE", "inchikey": "LRTOHSLOFCWHRF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10/c1-8-6-7-9-4-2-3-5-10(8)9/h2-8H,1H3", "smiles": "C=1C=CC2=C(C1)C=CC2C"}, {"compound_id": 3242897, "pref_name": "3,3'-DITHIOBIS(1H-1,2,4-TRIAZOLE)", "inchikey": "QDQRBNVXOJWPIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N6S2/c1-5-3(9-7-1)11-12-4-6-2-8-10-4/h1-2H,(H,5,7,9)(H,6,8,10)", "smiles": "[nH]1ncnc1SSc1ncn[nH]1"}, {"compound_id": 3240379, "pref_name": "HEPTANEDIOYL DICHLORIDE", "inchikey": "LVIMBOHJGMDKEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10Cl2O2/c8-6(10)4-2-1-3-5-7(9)11/h1-5H2", "smiles": "O=C(Cl)CCCCCC(=O)Cl"}, {"compound_id": 3224042, "pref_name": "2,4-DIMETHYL-3-OXAZOLINE", "inchikey": "XHHACWPFKDHDGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3", "smiles": "CC1OCC(=N1)C"}, {"compound_id": 3199610, "pref_name": "METIAZINIC ACID", "inchikey": "LMINNBXUMGNKMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)", "smiles": "CN1c2c(Sc3c1cc(CC(=O)O)cc3)cccc2"}, {"compound_id": 3435573, "pref_name": "1-(2-(4-BROMOPHENYL)-5-(5-(2-CHLOROPHENYL)FURAN-2-YL)-1,3,4-OXADIAZOL-3(2H)-YL)PROPAN-1-ONE", "inchikey": "OEVPCXQHRQNKMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16BrClN2O3/c1-2-19(26)25-21(13-7-9-14(22)10-8-13)28-20(24-25)18-12-11-17(27-18)15-5-3-4-6-16(15)23/h3-12,21H,2H2,1H3", "smiles": "CCC(=O)N1N=C(OC1c2ccc(Br)cc2)c3oc(cc3)c4ccccc4Cl"}, {"compound_id": 3428696, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-8-NITRO-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "MTZHISSFBWKEQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O4/c1-21(2)9-10-22-19(24)14-7-3-5-12-11-15-13(18(17(12)14)20(22)25)6-4-8-16(15)23(26)27/h3-8,11H,9-10H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4c(cccc4c(C1=O)c23)[N+](=O)[O-]"}, {"compound_id": 3225032, "pref_name": "2,4-DIISOPROPYLBENZENESULPHONYL CHLORIDE", "inchikey": "VGWSSUWTLNPRBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17ClO2S/c1-8(2)10-5-6-12(16(13,14)15)11(7-10)9(3)4/h5-9H,1-4H3", "smiles": "CC(C)c1cc(C(C)C)c(cc1)S(=O)(=O)Cl"}, {"compound_id": 3437386, "pref_name": "2-(8-METHYL-3-(4-METHYLBENZYLIDENE)-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "KWQISLSUAUFUKE-MHWRWJLKSA-N", "inchi": "InChI=1S/C20H19NO3/c1-13-6-8-15(9-7-13)10-16-11-21(12-18(22)23)19-14(2)4-3-5-17(19)20(16)24/h3-10H,11-12H2,1-2H3,(H,22,23)/b16-10+", "smiles": "Cc1ccc(\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O)cc1"}, {"compound_id": 3442650, "pref_name": "2-AMINO-4-(2-CHLORO-7-METHYLQUINOLIN-3-YL)-6-[(4-METHYLPHENYL)SULFANYL]PYRIDINE-3,5-DICARBONITRILE", "inchikey": "QCVJQXMODRKGKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16ClN5S/c1-13-4-7-16(8-5-13)31-24-19(12-27)21(18(11-26)23(28)30-24)17-10-15-6-3-14(2)9-20(15)29-22(17)25/h3-10H,1-2H3,(H2,28,30)", "smiles": "Cc1ccc(Sc2nc(N)c(C#N)c(c3cc4ccc(C)cc4nc3Cl)c2C#N)cc1"}, {"compound_id": 3451664, "pref_name": "1-(3-HYDROXYPHENYL)-3-(3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "HZLMNKRKZGNTEU-BQYQJAHWSA-N", "inchi": "InChI=1S/C15H11NO4/c17-14-6-2-4-12(10-14)15(18)8-7-11-3-1-5-13(9-11)16(19)20/h1-10,17H/b8-7+", "smiles": "Oc1cccc(c1)C(=O)\\C=C\\c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 2319099, "pref_name": "OBICETRAPIB", "inchikey": "NRWORBQAOQVYBJ-GJZUVCINSA-N", "inchi": "InChI=1S/C32H31F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22,26H,3-6,9,14,17H2,1-2H3,(H,46,47)/t22-,26+/m1/s1", "smiles": "CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)C[C@H]1CC"}, {"compound_id": 3221303, "pref_name": "1,1'-METHYLENEBIS(2,6-DICHLOROBENZENE)", "inchikey": "HUNVCZYKHPLUQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl4/c14-10-3-1-4-11(15)8(10)7-9-12(16)5-2-6-13(9)17/h1-6H,7H2", "smiles": "Clc1cccc(Cl)c1Cc1c(Cl)cccc1Cl"}, {"compound_id": 3441131, "pref_name": "N-((BENZYLOXYCARBONYL)(4-CHLOROPHENYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "WUBCDSNXKTXLAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15ClF2N2O4/c23-15-9-11-16(12-10-15)27(22(30)31-13-14-5-2-1-3-6-14)21(29)26-20(28)19-17(24)7-4-8-18(19)25/h1-12H,13H2,(H,26,28,29)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(C(=O)OCc2ccccc2)c3ccc(Cl)cc3"}, {"compound_id": 3234172, "pref_name": "ACETIC ACID, CYCLOHEXYLIDENE-", "inchikey": "UKYISVNNIPKTNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c9-8(10)6-7-4-2-1-3-5-7/h6H,1-5H2,(H,9,10)", "smiles": "OC(=O)C=C1CCCCC1"}, {"compound_id": 3209110, "pref_name": "AB-001", "inchikey": "SHWDYCMMUPPWQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO/c1-2-3-6-9-25-16-21(20-7-4-5-8-22(20)25)23(26)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3", "smiles": "CCCCCN1C=C(C2=CC=CC=C21)C(=O)C34CC5CC(C3)CC(C5)C4"}, {"compound_id": 3246475, "pref_name": "1-NAPHTHALENESULFONIC ACID, 3-AMINO-4-HYDROXY-", "inchikey": "YFGOOWJUPKTAPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO4S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5,12H,11H2,(H,13,14,15)", "smiles": "Nc1cc(c2ccccc2c1O)S(=O)(=O)O"}, {"compound_id": 3459038, "pref_name": "4'-METHOXYBENZALDEHYDE-THIOSEMICARBAZONE", "inchikey": "TUNWURMRBJWUFJ-WDZFZDKYSA-N", "inchi": "InChI=1S/C9H11N3OS/c1-13-8-4-2-7(3-5-8)6-11-12-9(10)14/h2-6H,1H3,(H3,10,12,14)/b11-6-", "smiles": "COc1ccc(\\C=N/NC(=S)N)cc1"}, {"compound_id": 2321651, "pref_name": "TOLAZOLINE", "inchikey": "JIVZKJJQOZQXQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)", "smiles": "c1ccc(CC2=NCCN2)cc1"}, {"compound_id": 3428416, "pref_name": "3-[3-BUTYL-4-(3-FLUORO-2'-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-4-CHLORO-N-(2-METHOXY-ETHYL)-BENZAMIDE ", "inchikey": "IPOVDWHRUSDRKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H39ClFN5O7S/c1-6-7-12-30-38-41(28-20-23(15-16-26(28)35)31(42)37-17-18-47-5)33(44)40(30)21-24-14-13-22(19-27(24)36)25-10-8-9-11-29(25)49(45,46)39-32(43)48-34(2,3)4/h8-11,13-16,19-20H,6-7,12,17-18,21H2,1-5H3,(H,37,42)(H,39,43)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(ccc4Cl)C(=O)NCCOC"}, {"compound_id": 3213524, "pref_name": "ADC-13", "inchikey": "YBIDYTOJOXKBLO-USLOAXSXSA-N", "inchi": "InChI=1S/C16H16N2O7/c1-8(19)13-11-6-12(20)14(17(11)15(13)21)16(22)25-7-9-2-4-10(5-3-9)18(23)24/h2-5,8,11,13-14,19H,6-7H2,1H3/t8-,11-,13-,14-/m1/s1", "smiles": "C[C@@H](O)[C@@H]1[C@H]2CC(=O)C(N2C1=O)C(=O)OCc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3223491, "pref_name": "1,1'-(METHYLIMINO)BIS[3-CHLOROPROPAN-2-OL]", "inchikey": "QRSIATZYIUKISS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15Cl2NO2/c1-10(4-6(11)2-8)5-7(12)3-9/h6-7,11-12H,2-5H2,1H3", "smiles": "ClCC(O)CN(C)CC(O)CCl"}, {"compound_id": 3213125, "pref_name": "PENTYL DECANOATE", "inchikey": "BGYFCELTJPRWBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-3-5-7-8-9-10-11-13-15(16)17-14-12-6-4-2/h3-14H2,1-2H3", "smiles": "CCCCCCCCCC(=O)OCCCCC"}, {"compound_id": 3222094, "pref_name": "11-(HEPTYLAMINO)UNDECANOIC ACID", "inchikey": "GNHLOUIICBHQIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO2/c1-2-3-4-10-13-16-19-17-14-11-8-6-5-7-9-12-15-18(20)21/h19H,2-17H2,1H3,(H,20,21)", "smiles": "CCCCCCCNCCCCCCCCCCC(=O)O"}, {"compound_id": 3195869, "pref_name": "HEXANEDIOIC ACID", "inchikey": "WNLRTRBMVRJNCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)", "smiles": "OC(=O)CCCCC(O)=O"}, {"compound_id": 3233864, "pref_name": "5-(2-BROMOALLYL)-5-(1-METHYLPROPYL)-1H,3H,5H-PYRIMIDINE-2,4,6-TRIONE", "inchikey": "FWZMBTIUIQUJFF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15BrN2O3/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17)", "smiles": "O=C1NC(=O)C(C(=O)N1)(CC(Br)=C)C(C)CC"}, {"compound_id": 3248921, "pref_name": "DECANOYLCARNITINE", "inchikey": "LZOSYCMHQXPBFU-UHFFFAOYSA-O", "inchi": "InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/p+1", "smiles": "CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C"}, {"compound_id": 3238675, "pref_name": "ISBOGREL", "inchikey": "UWPBQLKEHGGKKD-GZTJUZNOSA-N", "inchi": "InChI=1S/C18H19NO2/c20-18(21)12-6-2-5-11-17(15-8-3-1-4-9-15)16-10-7-13-19-14-16/h1,3-4,7-11,13-14H,2,5-6,12H2,(H,20,21)/b17-11+", "smiles": "OC(=O)CCCC/C=C(c1ccccc1)/c2cccnc2;OC(=O)CCCCC=C(/C1=CC=CC=C1)C1=CC=CN=C1"}, {"compound_id": 3219434, "pref_name": "3-AMINO-4-PROPOXYBENZOIC ACID", "inchikey": "UZOZIVWRRZWJMT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h3-4,6H,2,5,11H2,1H3,(H,12,13)", "smiles": "O=C(O)C1=CC=C(OCCC)C(N)=C1"}, {"compound_id": 3235953, "pref_name": "1,2,4-BENZENETRIACETATE", "inchikey": "AESFGSJWSUZRGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3", "smiles": "CC(=O)Oc1ccc(OC(C)=O)c(OC(C)=O)c1"}, {"compound_id": 3428388, "pref_name": "5-(4-(2-(1-(4-(PYRIDIN-4-YL)PHENYL)ETHYLIDENEAMINOOXY)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "QWRDGVGHRRQPHC-OGLMXYFKSA-N", "inchi": "InChI=1S/C25H23N3O4S/c1-17(19-4-6-20(7-5-19)21-10-12-26-13-11-21)28-32-15-14-31-22-8-2-18(3-9-22)16-23-24(29)27-25(30)33-23/h2-13,23H,14-16H2,1H3,(H,27,29,30)/b28-17+", "smiles": "C\\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\\c3ccc(cc3)c4ccncc4"}, {"compound_id": 3440086, "pref_name": "(4-(2-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)(PHENYL)METHANONE", "inchikey": "WEBUDSVJJUUHRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O2S/c1-11-15(17(22)12-7-3-2-4-8-12)16(20-18(23)19-11)13-9-5-6-10-14(13)21/h2-10,16,21H,1H3,(H2,19,20,23)", "smiles": "CC1=C(C(NC(=S)N1)c2ccccc2O)C(=O)c3ccccc3"}, {"compound_id": 3232035, "pref_name": "MILENPERONE", "inchikey": "DBESQBZOXMCXPV-UHFFFAOYSA-N", "inchi": "InChI=1/C22H23ClFN3O2/c23-17-4-7-20-19(14-17)25-22(29)27(20)11-1-10-26-12-8-16(9-13-26)21(28)15-2-5-18(24)6-3-15/h2-7,14,16H,1,8-13H2,(H,25,29)", "smiles": "O=C1NC2=CC(Cl)=CC=C2N1CCCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3"}, {"compound_id": 3434498, "pref_name": "O,O'-DIISOPROPYLPHENYL[3-((S)-1-CYCLOHEXYLETHYL)THIOUREIDO]METHYLPHOSPHONATE", "inchikey": "SBFLXPXTIZVPFN-YMXDCFFPSA-N", "inchi": "InChI=1S/C22H37N2O3PS/c1-16(2)26-28(25,27-17(3)4)21(20-14-10-7-11-15-20)24-22(29)23-18(5)19-12-8-6-9-13-19/h7,10-11,14-19,21H,6,8-9,12-13H2,1-5H3,(H2,23,24,29)/t18-,21?/m0/s1", "smiles": "CC(C)OP(=O)(OC(C)C)C(NC(=S)N[C@@H](C)C1CCCCC1)c2ccccc2"}, {"compound_id": 3241558, "pref_name": "9-OCTADECENAL", "inchikey": "ZENZJGDPWWLORF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3", "smiles": "CCCCCCCCC=CCCCCCCCC=O"}, {"compound_id": 3242283, "pref_name": "LANEPITANT", "inchikey": "CVXJAPZTZWLRBP-MUUNZHRXSA-N", "inchi": "InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1", "smiles": "COc1ccccc1CN(C[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN4CCC(CC4)N5CCCCC5)C(C)=O"}, {"compound_id": 3429622, "pref_name": "(2R,3R,4S,5R)-2-(6-(2,4-DICHLOROBENZYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "AZANWIPPJBCRNE-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H17Cl2N5O4/c18-9-2-1-8(10(19)3-9)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)11(5-25)28-17/h1-3,6-7,11,13-14,17,25-27H,4-5H2,(H,20,21,22)/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(Cl)cc4Cl)ncnc23"}, {"compound_id": 3260136, "pref_name": "SPIPERONE", "inchikey": "DKGZKTPJOSAWFA-UHFFFAOYSA-N", "inchi": "InChI=1/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)", "smiles": "O=C(C1=CC=C(F)C=C1)CCCN2CCC3(C(=O)NCN3C=4C=CC=CC4)CC2"}, {"compound_id": 3194560, "pref_name": "BARIUM DILAURATE", "inchikey": "RYTAZQLUNUCPFQ-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H24O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2*2-11H2,1H3,(H,13,14);/q;;+2/p-2", "smiles": "[Ba+2].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3247926, "pref_name": "DIBUTYLBIS(NONANOYLOXY)STANNANE", "inchikey": "BUOWPYZXTGPJFS-UHFFFAOYSA-L", "inchi": "InChI=1/2C9H18O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9(10)11;2*1-3-4-2;/h2*2-8H2,1H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC26H52O4Sn/c1-5-9-13-15-17-19-21-25(27)29-31(23-11-7-3,24-12-8-4)30-26(28)22-20-18-16-14-10-6-2/h5-24H2,1-4H3", "smiles": "O=C(O[Sn](OC(=O)CCCCCCCC)(CCCC)CCCC)CCCCCCCC"}, {"compound_id": 3261258, "pref_name": "GERALDOL", "inchikey": "WRFQRUBJBPLPAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3", "smiles": "COc1c(O)ccc(c1)c1c(O)c(=O)c2c(o1)cc(O)cc2"}, {"compound_id": 3239977, "pref_name": "P-CYANOPHENYL TRANS-4-PROPYLCYCLOHEXANECARBOXYLATE", "inchikey": "LXVTVIQMKOLVSY-CTYIDZIISA-N", "inchi": "InChI=1/C17H21NO2/c1-2-3-13-4-8-15(9-5-13)17(19)20-16-10-6-14(12-18)7-11-16/h6-7,10-11,13,15H,2-5,8-9H2,1H3", "smiles": "N#CC1=CC=C(OC(=O)C2CCC(CCC)CC2)C=C1"}, {"compound_id": 3431781, "pref_name": "METSULFURON-METHYL", "inchikey": "RSMUVYRMZCOLBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)", "smiles": "COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2"}, {"compound_id": 3238515, "pref_name": "3,3',4,5,5'-PENTABROMOBIPHENYL", "inchikey": "DZFDQWNBHQDGMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-8-1-6(2-9(14)5-8)7-3-10(15)12(17)11(16)4-7/h1-5H", "smiles": "BrC1=CC(=CC(Br)=C1)C1=CC(Br)=C(Br)C(Br)=C1"}, {"compound_id": 3208899, "pref_name": "1H,1H,9H-PERFLUORONONYL METHACRYLATE", "inchikey": "XAENZTGUQXVFPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F16O2/c1-4(2)5(30)31-3-7(16,17)9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)8(18,19)6(14)15/h6H,1,3H2,2H3", "smiles": "C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(C(C)=C)=O"}, {"compound_id": 3192922, "pref_name": "HEXAHYDRO-1,1,5,5-TETRAMETHYL-2H-2,4A-METHANONAPHTHALEN-6(5H)-ONE", "inchikey": "NILGFRKAXFZEPN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-13(2)10-7-8-15(9-10)11(13)5-6-12(16)14(15,3)4/h10-11H,5-9H2,1-4H3", "smiles": "O=C1CCC2C(C)(C)C3CCC2(C3)C1(C)C"}, {"compound_id": 3444211, "pref_name": "3-{4-[2-(5-ETHYLPYRIDIN-2-YL)ETHOXY]PHENYL}-4,5-DIHYDROISOXAZOLE-5-CARBONITRILE", "inchikey": "FRIRPFJDFQKOQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O2/c1-2-14-3-6-16(21-13-14)9-10-23-17-7-4-15(5-8-17)19-11-18(12-20)24-22-19/h3-8,13,18H,2,9-11H2,1H3", "smiles": "CCc1ccc(CCOc2ccc(cc2)C3=NOC(C3)C#N)nc1"}, {"compound_id": 3219283, "pref_name": "COUMATETRALYL", "inchikey": "ULSLJYXHZDTLQK-UHFFFAOYSA-N", "inchi": "InChI=1/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2", "smiles": "O=C1OC=2C=CC=CC2C(O)=C1C3C=4C=CC=CC4CCC3"}, {"compound_id": 3456453, "pref_name": "5-(((6-CHLOROPYRIDIN-3-YL)METHYL)(ETHYL)AMINO)-3-METHOXY-1,2-DIMETHYL-4-NITRO-2,3-DIHYDRO-1H-PYRROL-2-OL", "inchikey": "ABICLSHTKCENCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClN4O4/c1-5-19(9-10-6-7-11(16)17-8-10)14-12(20(22)23)13(24-4)15(2,21)18(14)3/h6-8,13,21H,5,9H2,1-4H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(C(OC)C(C)(O)N2C)[N+](=O)[O-]"}, {"compound_id": 3208056, "pref_name": "PHOSPHORIC ACID, ZINC SALT (2:3)", "inchikey": "LRXTYHSAJDENHV-UHFFFAOYSA-H", "inchi": "InChI=1S/2H3O4P.3Zn/c2*1-5(2,3)4;;;/h2*(H3,1,2,3,4);;;/q;;3*+2/p-6", "smiles": "[Zn++].[Zn++].[Zn++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O"}, {"compound_id": 3206940, "pref_name": "N-ISOPROPYLANILINE", "inchikey": "FRCFWPVMFJMNDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3", "smiles": "CC(C)Nc1ccccc1"}, {"compound_id": 3430175, "pref_name": "2-(2-(4-BUTYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "JSVNGNJUCDZGCI-WJTDDFOZSA-N", "inchi": "InChI=1S/C23H27N3O2S/c1-4-5-6-17-7-9-19(10-8-17)25-23-26(2)20(16-29-23)15-22(27)24-18-11-13-21(28-3)14-12-18/h7-14,16H,4-6,15H2,1-3H3,(H,24,27)/b25-23+", "smiles": "CCCCc1ccc(cc1)\\N=C/2\\SC=C(CC(=O)Nc3ccc(OC)cc3)N2C"}, {"compound_id": 3222957, "pref_name": "2-NITROPHENYLHYDRAZINE", "inchikey": "FRBUNLLUASHNDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4,8H,7H2", "smiles": "NNc1ccccc1[N+]([O-])=O"}, {"compound_id": 3255135, "pref_name": "BENZAMIDE, N-[4-[(3-CHLOROPHENYL)AMINO]-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL]-", "inchikey": "LGVJWBLKNKRNMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H17ClN2O3/c28-17-9-6-10-18(15-17)29-21-13-14-22(30-27(33)16-7-2-1-3-8-16)24-23(21)25(31)19-11-4-5-12-20(19)26(24)32/h1-15,29H,(H,30,33)", "smiles": "Clc1cc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(NC(=O)c3ccccc3)cc2)ccc1"}, {"compound_id": 3261081, "pref_name": "BENZENESULFONIC ACID, 4-[[4-[(2-HYDROXY-1-NAPHTHALENYL)AZO]PHENYL]AZO]-", "inchikey": "LEYJJTBJCFGAQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N4O4S/c27-21-14-5-15-3-1-2-4-20(15)22(21)26-25-17-8-6-16(7-9-17)23-24-18-10-12-19(13-11-18)31(28,29)30/h1-14,25H,(H,28,29,30)/b24-23+,26-22-", "smiles": "OS(=O)(=O)c1ccc(cc1)N=Nc1ccc(N/N=C/2C(=O)C=Cc3ccccc23)cc1"}, {"compound_id": 3237068, "pref_name": "ETHYL DEC-9-ENOATE", "inchikey": "BKOJTZORTHALGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3H,1,4-11H2,2H3", "smiles": "CCOC(=O)CCCCCCCC=C"}, {"compound_id": 3433339, "pref_name": "6-F-2-PR-D-DIBOA", "inchikey": "ZOZVYDOPTIDDPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12FNO2/c1-2-3-10-11(14)13-8-6-7(12)4-5-9(8)15-10/h4-6,10H,2-3H2,1H3,(H,13,14)", "smiles": "CCCC1Oc2ccc(F)cc2NC1=O"}, {"compound_id": 3434737, "pref_name": "3-[4-(1,1-DIMETHYLPROP-2-YNYLOXY)PHENYL]PROPIONIC ACID METHYL ESTER", "inchikey": "PIUIBLKJPUWXQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O3/c1-5-15(2,3)18-13-9-6-12(7-10-13)8-11-14(16)17-4/h1,6-7,9-10H,8,11H2,2-4H3", "smiles": "COC(=O)CCc1ccc(OC(C)(C)C#C)cc1"}, {"compound_id": 3210745, "pref_name": "(E)-PENT-3-EN-1-OIC ACID", "inchikey": "UIUWNILCHFBLEQ-NSCUHMNNSA-N", "inchi": "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)", "smiles": "O=C(O)CC=CC"}, {"compound_id": 3211430, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 3-[[4-[[2-(ACETYLAMINO)-4-(DIETHYLAMINO)PHENYL]AZO][1,1-BIPHENYL]-4-YL]AZO]-4-AMINO-5-HYDROXY-6-[(4-SULFOPHENYL)AZO]-, TRISODIUM SALT", "inchikey": "MIXJDBGJNZNUPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N2O4S/c1-17-8-7-9-19(14-17)25(30(27,28)20-10-5-4-6-11-20)16-23(26)24-21-15-18(2)12-13-22(21)29-3/h4-15H,16H2,1-3H3,(H,24,26)", "smiles": "COc1ccc(C)cc1NC(=O)CN(c2cccc(C)c2)[S](=O)(=O)c3ccccc3"}, {"compound_id": 3247521, "pref_name": "2-CHLOROETHYL ACETATE", "inchikey": "VIRWKAJWTKAIMA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7ClO2/c1-4(6)7-3-2-5/h2-3H2,1H3", "smiles": "O=C(OCCCl)C"}, {"compound_id": 3247682, "pref_name": "SA 3443", "inchikey": "PTARWFJHCZHOGS-YFKPBYRVSA-N", "inchi": "InChI=1S/C8H13NO3S2/c1-8(2)4-14-13-3-5(6(10)11)9-7(8)12/h5H,3-4H2,1-2H3,(H,9,12)(H,10,11)/t5-/m0/s1", "smiles": "CC1(C)CSSC[C@H](NC1=O)C(O)=O"}, {"compound_id": 3211519, "pref_name": "DISODIUM 4,4'-[CARBONYLBIS[IMINO-4,1-PHENYLENE(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOLE-1,4-DIYL)AZO]]BIS(3-HYDROXY-7-NITRONAPHTHALENE-1-SULPHONATE)", "inchikey": "JAURCFILSBFCDQ-UHFFFAOYSA-L", "inchi": "InChI=1/C41H30N12O15S2.2Na/c1-19-35(44-46-37-27-13-11-25(52(59)60)15-29(27)33(17-31(37)54)69(63,64)65)39(56)50(48-19)23-7-3-21(4-8-23)42-41(58)43-22-5-9-24(10-6-22)51-40(57)36(20(2)49-51)45-47-38-28-14-12-26(53(61)62)16-30(28)34(18-32(38)55)70(66,67)68;;/h3-18,35-36,54-55H,1-2H3,(H2,42,43,58)(H,63,64,65)(H,66,67,68);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C=C1)N2N=C(C)C(N=NC3=C(O)C=C(C4=CC(=CC=C34)[N+](=O)[O-])S(=O)(=O)[O-])C2=O)NC5=CC=C(C=C5)N6N=C(C)C(N=NC7=C(O)C=C(C8=CC(=CC=C78)[N+](=O)[O-])S(=O)(=O)[O-])C6=O"}, {"compound_id": 3443793, "pref_name": "3-(1H-BENZO[D][1,2,3]TRIAZOL-1-YL)-1-(4-CHLOROPHENYL)-1-OXOPROPAN-2-YL NICOTINATE", "inchikey": "FFRTXCBGESSDGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN4O3/c22-16-9-7-14(8-10-16)20(27)19(29-21(28)15-4-3-11-23-12-15)13-26-18-6-2-1-5-17(18)24-25-26/h1-12,19H,13H2", "smiles": "Clc1ccc(cc1)C(=O)C(Cn2nnc3ccccc23)OC(=O)c4cccnc4"}, {"compound_id": 3446732, "pref_name": "ETHYL 3-(2-(6-METHYLPYRIDIN-3-YLOXY)BUTOXY)BENZOATE", "inchikey": "JSXPRSYBKBSOHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO4/c1-4-16(24-18-10-9-14(3)20-12-18)13-23-17-8-6-7-15(11-17)19(21)22-5-2/h6-12,16H,4-5,13H2,1-3H3", "smiles": "CCOC(=O)c1cccc(OCC(CC)Oc2ccc(C)nc2)c1"}, {"compound_id": 3256727, "pref_name": "POTASSIUM METHYL MALONATE", "inchikey": "WWTULTKUWBKVGV-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)", "smiles": "[K+].COC(=O)CC(=O)[O-]"}, {"compound_id": 3255963, "pref_name": "1,2-DIBROMOETHANE", "inchikey": "PAAZPARNPHGIKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2", "smiles": "BrCCBr"}, {"compound_id": 3460215, "pref_name": "(Z)-N'-(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "DRRCYXTXGVMYGZ-AQTBWJFISA-N", "inchi": "InChI=1S/C16H21N3O/c1-15(2)12-4-7-16(15,3)13(10-12)18-19-14(20)11-5-8-17-9-6-11/h5-6,8-9,12H,4,7,10H2,1-3H3,(H,19,20)/b18-13-", "smiles": "CC1(C)C2CCC1(C)\\C(=N/NC(=O)c3ccncc3)\\C2"}, {"compound_id": 3213277, "pref_name": "DIETHYLMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "NDCAQOIUIIGHEU-UHFFFAOYSA-M", "inchi": "InChI=1/C11H22NO2.ClH/c1-6-12(5,7-2)8-9-14-11(13)10(3)4;/h3,6-9H2,1-2,4-5H3;1H/q+1;/p-1", "smiles": "[Cl-].CC[N+](C)(CC)CCOC(=O)C(=C)C"}, {"compound_id": 3431541, "pref_name": "4-CHLORO-2-(3-CHLOROPHENYLCARBAMOYL)PHENYL DECYLCARBAMATE ", "inchikey": "IMOVDILPVGSAKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30Cl2N2O3/c1-2-3-4-5-6-7-8-9-15-27-24(30)31-22-14-13-19(26)17-21(22)23(29)28-20-12-10-11-18(25)16-20/h10-14,16-17H,2-9,15H2,1H3,(H,27,30)(H,28,29)", "smiles": "CCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2cccc(Cl)c2"}, {"compound_id": 3250153, "pref_name": "KETOPROFEN GLUCURONIDE", "inchikey": "PBTXSZZKPHBHMA-LYFYOZKASA-N", "inchi": "InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1", "smiles": "CC(c1cccc(c1)C(=O)c1ccccc1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3220437, "pref_name": "OXYBIS(METHYLETHANE-1,2-DIYL) 3-AMINO-2-BUTENOATE", "inchikey": "ZOMDCOMLHPVMGT-UHFFFAOYSA-N", "inchi": "InChI=1/C22H34N4O9/c1-13(23)7-17(27)31-11-21(5,33-19(29)9-15(3)25)35-22(6,34-20(30)10-16(4)26)12-32-18(28)8-14(2)24/h7-10H,11-12,23-26H2,1-6H3", "smiles": "O=C(OCC(OC(=O)C=C(N)C)(OC(OC(=O)C=C(N)C)(C)COC(=O)C=C(N)C)C)C=C(N)C"}, {"compound_id": 3195563, "pref_name": "3-ETHYLTHIOPROPANE-1,2-DIOL", "inchikey": "GILAQKILVGHFPX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O2S/c1-2-8-4-5(7)3-6/h5-7H,2-4H2,1H3", "smiles": "OCC(O)CSCC"}, {"compound_id": 2124079, "pref_name": "GALANTAMINE HYDROBROMIDE", "inchikey": "QORVDGQLPPAFRS-XPSHAMGMSA-N", "inchi": "InChI=1S/C17H21NO3.BrH/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;/h3-6,12,14,19H,7-10H2,1-2H3;1H/t12-,14-,17-;/m0./s1", "smiles": "Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2"}, {"compound_id": 3218751, "pref_name": "1-(ACETYL)THIOSEMICARBAZIDE", "inchikey": "NSIMQTOXNOFWBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7N3OS/c1-2(7)5-6-3(4)8/h1H3,(H,5,7)(H3,4,6,8)", "smiles": "CC(=O)NNC(=S)N"}, {"compound_id": 3200351, "pref_name": "N-(N-(N-(O4-BENZYL-N-(N2-(5-OXO-L-PROLYL)-L-GLUTAMINYL)-L-ALPHA-ASPARTYL)-L-TYROSYL)-L-THREONYL)-2'-((BENZYLOXY)CARBONYL)GLYCINOHYDRAZIDE", "inchikey": "WXKMTJYHODAHAR-XZHHZCFOSA-N", "inchi": "InChI=1S/C44H53N9O14/c1-25(54)38(43(64)46-22-36(58)52-53-44(65)67-24-28-10-6-3-7-11-28)51-42(63)32(20-26-12-14-29(55)15-13-26)49-41(62)33(21-37(59)66-23-27-8-4-2-5-9-27)50-40(61)31(16-18-34(45)56)48-39(60)30-17-19-35(57)47-30/h2-15,25,30-33,38,54-55H,16-24H2,1H3,(H2,45,56)(H,46,64)(H,47,57)(H,48,60)(H,49,62)(H,50,61)(H,51,63)(H,52,58)(H,53,65)/t25-,30-,31+,32-,33-,38-/m0/s1", "smiles": "CC(O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)C(CCC(=O)N)NC(=O)C1CCC(=O)N1)C(=O)NCC(=O)NNC(=O)OCc1ccccc1"}, {"compound_id": 3215663, "pref_name": "2-PENTADECANONE", "inchikey": "CJPNOLIZCWDHJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)C"}, {"compound_id": 3451387, "pref_name": "2-(6-METHOXYNAPHTHALEN-2-YL)-N-(4-(N-PYRIMIDIN-2-YLSULFAMOYL)PHENYL)PROPANAMIDE", "inchikey": "NMTWSFDOIWKPQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4O4S/c1-16(17-4-5-19-15-21(32-2)9-6-18(19)14-17)23(29)27-20-7-10-22(11-8-20)33(30,31)28-24-25-12-3-13-26-24/h3-16H,1-2H3,(H,27,29)(H,25,26,28)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)Nc3ccc(cc3)S(=O)(=O)Nc4ncccn4"}, {"compound_id": 2128038, "pref_name": "REVAPRAZAN", "inchikey": "LECZXZOBEZITCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)", "smiles": "Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C"}, {"compound_id": 3443729, "pref_name": "N-N-DIETHYL-2,7,7-TRIMETHYL-5-OXO-4-(2,3-DIFLOUROPHENYL)-1,4,5, 6,7,8-HEXAHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "ZYYKNOBNCOTFDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28F2N2O2/c1-6-27(7-2)22(29)18-13(3)26-16-11-23(4,5)12-17(28)20(16)19(18)14-9-8-10-15(24)21(14)25/h8-10,19,26H,6-7,11-12H2,1-5H3", "smiles": "CCN(CC)C(=O)C1=C(C)NC2=C(C1c3cccc(F)c3F)C(=O)CC(C)(C)C2"}, {"compound_id": 3433710, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "RIQWCSUNJYMQFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O2/c1-14-11-15(2)13-17(12-14)19(24)22(20(3,4)5)21-18(23)16-9-7-6-8-10-16/h6-13H,1-5H3,(H,21,23)", "smiles": "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccccc2)C(C)(C)C"}, {"compound_id": 3458000, "pref_name": "4-BROMO-2'-HYDROXY-4',6'-DIISOPRENYLOXYCHALCONE", "inchikey": "RJBYGLXLDAHXFU-JXMROGBWSA-N", "inchi": "InChI=1S/C24H25BrO4/c1-16(2)11-12-28-23-14-20(29-15-17(3)4)13-22(27)24(23)21(26)10-7-18-5-8-19(25)9-6-18/h5-11,13-15,27H,12H2,1-4H3/b10-7+", "smiles": "CC(=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)\\C=C\\c2ccc(Br)cc2)C"}, {"compound_id": 3222130, "pref_name": "3-(3-HYDROXYPROPYL)-1,3-OXAZOLIDIN-2-ONE", "inchikey": "WYNTXFYGOPFHTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO3/c8-4-1-2-7-3-5-10-6(7)9/h8H,1-5H2", "smiles": "OCCCN1CCOC1=O"}, {"compound_id": 3243154, "pref_name": "6-HYDROXY-BEXAROTENE", "inchikey": "WTWGVKDCAJSUBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28O3/c1-14-11-20-19(23(3,4)13-21(25)24(20,5)6)12-18(14)15(2)16-7-9-17(10-8-16)22(26)27/h7-12,21,25H,2,13H2,1,3-6H3,(H,26,27)", "smiles": "Cc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)CC(C2(C)C)O"}, {"compound_id": 2127077, "pref_name": "JNJ-17166864", "inchikey": "VALRCWBOFWDEDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24Cl2N2O2.ClH/c1-25(2,18-9-11-27-12-10-18)14-15-3-6-17(7-4-15)24-21(26)16-5-8-19(22)20(23)13-16;/h3-8,13,18H,9-12,14H2,1-2H3;1H", "smiles": "C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1.[Cl-]"}, {"compound_id": 3220090, "pref_name": "N-(2,4-DINITROPHENYL)-L-SERINE", "inchikey": "SBQZBOCQYMVLTC-ZETCQYMHSA-N", "inchi": "InChI=1/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CO"}, {"compound_id": 3228495, "pref_name": "2,4-DIAMINO-6-METHOXY-S-TRIAZINE", "inchikey": "XVMFICQRQHBOOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N5O/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)", "smiles": "COc1nc(N)nc(N)n1"}, {"compound_id": 3218159, "pref_name": "2',5'-DIETHOXYBENZANILIDE", "inchikey": "OEZDYMAFWLGKFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO3/c1-3-20-14-10-11-16(21-4-2)15(12-14)18-17(19)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,18,19)", "smiles": "CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1"}, {"compound_id": 3193119, "pref_name": "4-METHYLBENZYLIDENE CAMPHOR", "inchikey": "HEOCBCNFKCOKBX-KAMYIIQDSA-N", "smiles": "CC12C(/C(C(C(C)2C)CC1)=CC3=CC=C(C)C=C3)=O"}, {"compound_id": 3261375, "pref_name": "2,4-XYLENOL, 6,6'-BUTYLIDENEBIS-", "inchikey": "WIDWYXNFFSBCFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O2/c1-13-9-15(3)19(21)17(11-13)7-5-6-8-18-12-14(2)10-16(4)20(18)22/h9-12,21-22H,5-8H2,1-4H3", "smiles": "Cc1cc(CCCCc2c(O)c(C)cc(C)c2)c(O)c(C)c1"}, {"compound_id": 3199310, "pref_name": "IPRAZOCHROME", "inchikey": "XZKVIDLLLOUTSS-ZSOIEALJSA-N", "inchi": "InChI=1S/C12H16N4O3/c1-6(2)16-5-11(18)7-3-8(14-15-12(13)19)10(17)4-9(7)16/h3-4,6,11,18H,5H2,1-2H3,(H3,13,15,19)/b14-8-", "smiles": "CC(C)N1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C12"}, {"compound_id": 3446297, "pref_name": "(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(1-(4-BROMOPHENETHYL)-3-(4-CHLOROPHENYL)UREIDO)-4-METHYLPENTANAMIDE", "inchikey": "MIOFRTYZOPRVMT-PSVXAYSYSA-N", "inchi": "InChI=1S/C38H46BrClN4O7/c1-23(2)20-30(44(19-18-24-10-12-26(39)13-11-24)37(47)42-28-16-14-27(40)15-17-28)35(46)43-29(21-31(41)45)32-33(48-22-25-8-6-5-7-9-25)34-36(49-32)51-38(3,4)50-34/h5-17,23,29-30,32-34,36H,18-22H2,1-4H3,(H2,41,45)(H,42,47)(H,43,46)/t29-,30-,32-,33+,34-,36-/m0/s1", "smiles": "CC(C)C[C@H](N(CCc1ccc(Br)cc1)C(=O)Nc2ccc(Cl)cc2)C(=O)N[C@@H](CC(=O)N)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5"}, {"compound_id": 3258830, "pref_name": "[(2-CHLOROETHYL)SULPHINYL]BENZENE", "inchikey": "XNUCQTSEDXYZCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9ClOS/c9-6-7-11(10)8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "O=S(C=1C=CC=CC1)CCCl"}, {"compound_id": 3435927, "pref_name": "2-(2-CARBOXYPHENYLSULFANYL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "NWSBHIGLNBNYDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO4S/c1-21-12-8-6-11(7-9-12)17-15(18)10-22-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)", "smiles": "COc1ccc(NC(=O)CSc2ccccc2C(=O)O)cc1"}, {"compound_id": 3244551, "pref_name": "2,5-DIMETHYLHEPTYL 4-METHYLOCTYL PHTHALATE", "inchikey": "NXXILHVVOZJPEM-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-6-8-12-21(4)13-11-18-29-25(27)23-14-9-10-15-24(23)26(28)30-19-22(5)17-16-20(3)7-2/h9-10,14-15,20-22H,6-8,11-13,16-19H2,1-5H3", "smiles": "O=C(OCCCC(C)CCCC)C=1C=CC=CC1C(=O)OCC(C)CCC(C)CC"}, {"compound_id": 3239888, "pref_name": "TEMBOTRIONE", "inchikey": "IUQAXCIUEPFPSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3", "smiles": "O=C(c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)C2C(=O)CCCC2=O"}, {"compound_id": 3453003, "pref_name": "2-[3,5-BIS(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]-5-(4-CHLOROBENZYLIDENE)-1,3-THIAZOL-4(5H)-ONE", "inchikey": "NXERWHOBSPGHIQ-YDZHTSKRSA-N", "inchi": "InChI=1S/C25H16Cl3N3OS/c26-18-7-1-15(2-8-18)13-23-24(32)29-25(33-23)31-22(17-5-11-20(28)12-6-17)14-21(30-31)16-3-9-19(27)10-4-16/h1-13,22H,14H2/b23-13+", "smiles": "Clc1ccc(\\C=C/2\\SC(=NC2=O)N3N=C(CC3c4ccc(Cl)cc4)c5ccc(Cl)cc5)cc1"}, {"compound_id": 3206151, "pref_name": "CYCLOPENTANE, 1-ETHYL-2-METHYL-, (1R,2R)-REL-", "inchikey": "BSKOLJVTLRLTHE-HTQZYQBOSA-N", "inchi": "InChI=1S/C8H16/c1-3-8-6-4-5-7(8)2/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1", "smiles": "CC[C@@H]1CCC[C@H]1C"}, {"compound_id": 3243948, "pref_name": "1-AMINO-4-BROMO-9,10-DIOXO-9,10-DIHYDRO-ANTHRACENE-2-CARBOXYLIC ACID", "inchikey": "LFKLTGPCMCEKPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8BrNO4/c16-9-5-8(15(20)21)12(17)11-10(9)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2,(H,20,21)", "smiles": "Nc1c(cc(Br)c2C(=O)c3ccccc3C(=O)c12)C(O)=O"}, {"compound_id": 3199449, "pref_name": "BIS(TERT-BUTYLPHENYL)PHENYL PHOSPHATE", "inchikey": "UQRSMZHDWDMLDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31O4P/c1-25(2,3)21-16-10-12-18-23(21)29-31(27,28-20-14-8-7-9-15-20)30-24-19-13-11-17-22(24)26(4,5)6/h7-19H,1-6H3", "smiles": "CC(C)(C)c1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1C(C)(C)C"}, {"compound_id": 3208178, "pref_name": "(1-HEXYL-1H-PYRROL-3-YL)(NAPHTHALEN-1-YL)METHANONE", "inchikey": "QTWPXDHMBKIWDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO/c1-2-3-4-7-14-22-15-13-18(16-22)21(23)20-12-8-10-17-9-5-6-11-19(17)20/h5-6,8-13,15-16H,2-4,7,14H2,1H3", "smiles": "CCCCCCN1C=CC(=C1)C(=O)C2=CC=CC3=CC=CC=C32"}, {"compound_id": 3230816, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-HEXACOSAOXAOCTACONTANE-1,80-DIOL", "inchikey": "ROBWXMBKZRGUGK-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 3239205, "pref_name": "HEXYL 3-[[3-[(3-ETHYLOXIRANYL)METHYL]OXIRANYL]METHYL]OXIRAN-2-OCTANOATE", "inchikey": "ODDDMQMTMZOLCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H42O5/c1-3-5-6-12-15-26-24(25)14-11-9-7-8-10-13-19-21(28-19)17-23-22(29-23)16-20-18(4-2)27-20/h18-23H,3-17H2,1-2H3", "smiles": "O=C(OCCCCCC)CCCCCCCC1OC1CC2OC2CC3OC3CC"}, {"compound_id": 3220028, "pref_name": "2,2-DIPHENYLGLYCINE", "inchikey": "YBONNYNNFBAKLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c15-14(13(16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,15H2,(H,16,17)", "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)N"}, {"compound_id": 3234647, "pref_name": "PROPANENITRILE, 3-[[4-[(2-BROMO-4-NITROPHENYL)AZO]PHENYL](2-HYDROXYETHYL)AMINO]-", "inchikey": "MJSFZNFCRPQTTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16BrN5O3/c18-16-12-15(23(25)26)6-7-17(16)21-20-13-2-4-14(5-3-13)22(10-11-24)9-1-8-19/h2-7,12,24H,1,9-11H2/b21-20+", "smiles": "OCCN(CCC#N)c1ccc(cc1)N=Nc1c(Br)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3193763, "pref_name": "TRIHEXADECYL CITRATE", "inchikey": "PFSILXVOQAJFIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H104O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-59-51(55)49-54(58,53(57)61-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-52(56)60-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h58H,4-50H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCC"}, {"compound_id": 3208051, "pref_name": "N,N'-BIS(3-AMINOPROPYL)PIPERAZINE", "inchikey": "XUSNPFGLKGCWGN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H24N4/c11-3-1-5-13-7-9-14(10-8-13)6-2-4-12/h1-12H2", "smiles": "NCCCN1CCN(CCCN)CC1"}, {"compound_id": 3213301, "pref_name": "2,2,5,5-TETRAMETHYLTETRAHYDROFURAN", "inchikey": "BBLDTXFLAHKYFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-7(2)5-6-8(3,4)9-7/h5-6H2,1-4H3", "smiles": "CC1(C)CCC(C)(C)O1"}, {"compound_id": 3454241, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-METHYLBENZOYL)BENZOHYDRAZIDE", "inchikey": "CDBUBDOIZDUJLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O2/c1-13-9-11-14(12-10-13)17(23)21-22(19(2,3)4)18(24)15-7-5-6-8-16(15)20/h5-12H,1-4H3,(H,21,23)", "smiles": "Cc1ccc(cc1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C"}, {"compound_id": 2126494, "pref_name": "DOCUSATE SODIUM", "inchikey": "APSBXTVYXVQYAB-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1", "smiles": "CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]"}, {"compound_id": 3210375, "pref_name": "1,4-DIBROMO-2,5-DIFLUOROBENZENE", "inchikey": "GLVMLJCMUBZVTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2Br2F2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H", "smiles": "FC=1C=C(Br)C(F)=CC1Br"}, {"compound_id": 3458566, "pref_name": "6-(3,5-DIMETHYLPHENYLTHIO)-1-(2-HYDROXYETHOXY)-5-ISOPROPYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "GHWRRTQFLBLSJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O4S/c1-10(2)14-15(21)18-17(22)19(23-6-5-20)16(14)24-13-8-11(3)7-12(4)9-13/h7-10,20H,5-6H2,1-4H3,(H,18,21,22)", "smiles": "CC(C)C1=C(Sc2cc(C)cc(C)c2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3246270, "pref_name": "2,2'-(ETHYLENEDITHIO)DIANILINE", "inchikey": "BSYVFGQQLJNJJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2S2/c15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16/h1-8H,9-10,15-16H2", "smiles": "Nc1c(SCCSc2c(N)cccc2)cccc1"}, {"compound_id": 3203046, "pref_name": "(2-METHYLBENZYL)TRIPHENYLPHOSPHONIUM BROMIDE", "inchikey": "XDCQNYYELACHOT-UHFFFAOYSA-M", "inchi": "InChI=1/C26H24P.BrH/c1-22-13-11-12-14-23(22)21-27(24-15-5-2-6-16-24,25-17-7-3-8-18-25)26-19-9-4-10-20-26;/h2-20H,21H2,1H3;1H/q+1;/p-1", "smiles": "[Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CC=4C=CC=CC4C"}, {"compound_id": 3453296, "pref_name": "2-(2,6-DICHLOROPHENYL)-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "JRMVKJVJSREYRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14Cl2N2S2/c1-17(2)9-6-18-13(8-16,19-7-9)12-10(14)4-3-5-11(12)15/h3-5,9H,6-7H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2c(Cl)cccc2Cl"}, {"compound_id": 2320514, "pref_name": "PUTRESCINE", "inchikey": "KIDHWZJUCRJVML-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2", "smiles": "NCCCCN"}, {"compound_id": 3241827, "pref_name": "1,3,5-TRIAZIN-2-AMINE, 4-METHOXY-N,6-DIMETHYL-", "inchikey": "MNDSUSQBIDHEJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N4O/c1-4-8-5(7-2)10-6(9-4)11-3/h1-3H3,(H,7,8,9,10)", "smiles": "CNc1nc(C)nc(OC)n1"}, {"compound_id": 2321378, "pref_name": "PROMETHAZINE TEOCLATE", "inchikey": "YCXARMXCESBEDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2S.C7H7ClN4O2/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h4-11,13H,12H2,1-3H3;1-2H3,(H,9,10)", "smiles": "CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O"}, {"compound_id": 3430885, "pref_name": "4,10-DIPHENYL-8-(TRIFLUOROMETHYL)-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-B]INDAZOLE-7-CARBONITRILE ", "inchikey": "YYZFDRAOYNOITO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17F3N4/c25-24(26,27)19-13-17(15-7-3-1-4-8-15)21-22(18(19)14-28)30-31-20(11-12-29-23(21)31)16-9-5-2-6-10-16/h1-10,13,20,29H,11-12H2", "smiles": "FC(F)(F)c1cc(c2ccccc2)c3c4NCCC(c5ccccc5)n4nc3c1C#N"}, {"compound_id": 2127978, "pref_name": "QUININE HYDROCHLORIDE", "inchikey": "LBSFSRMTJJPTCW-DSXUQNDKSA-N", "inchi": "InChI=1S/C20H24N2O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H/t13-,14-,19-,20+;/m0./s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl"}, {"compound_id": 3206384, "pref_name": "1.2-DIBROMO-4-NITROBENZENE", "inchikey": "DLLDRYLYVHKDKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Br2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H", "smiles": "[O-][N+](=O)c1ccc(Br)c(Br)c1"}, {"compound_id": 3234739, "pref_name": "2,2'-(OXYBIS(ETHANE-2,1-DIYLOXY))BIS(2-METHYLPROPANE)", "inchikey": "RJMRCNBBTPROCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O3/c1-11(2,3)14-9-7-13-8-10-15-12(4,5)6/h7-10H2,1-6H3", "smiles": "CC(C)(C)OCCOCCOC(C)(C)C"}, {"compound_id": 3439858, "pref_name": "4-PHENYL-5-(P-CHLOROPHENYL)-2,[4-(2,6-DIMETHYLPIPERIDINO)-2-BUTYNYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "GJTRLIPPALRZRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27ClN4O/c1-19-9-8-10-20(2)28(19)17-6-7-18-29-25(31)30(23-11-4-3-5-12-23)24(27-29)21-13-15-22(26)16-14-21/h3-5,11-16,19-20H,8-10,17-18H2,1-2H3", "smiles": "CC1CCCC(C)N1CC#CCN2N=C(N(C2=O)c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3434586, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 2-(4-(TRIFLUOROMETHYL)PHENYL)ACETATE", "inchikey": "VZCCLBJWGSSMBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24F3NO4/c1-15-3-4-16(2)20(13-15)22-23(25(30-24(22)33)11-9-19(31)10-12-25)34-21(32)14-17-5-7-18(8-6-17)26(27,28)29/h3-8,13H,9-12,14H2,1-2H3,(H,30,33)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)Cc3ccc(cc3)C(F)(F)F)C4(CCC(=O)CC4)NC2=O"}, {"compound_id": 3253825, "pref_name": "2-NITROBENZALDEHYDE OXIME", "inchikey": "IHMGDCCTWRRUDX-VMPITWQZSA-N", "inchi": "InChI=1/C7H6N2O3/c10-8-5-6-3-1-2-4-7(6)9(11)12/h1-5,10H", "smiles": "O=[N+]([O-])C=1C=CC=CC1C=NO"}, {"compound_id": 3448855, "pref_name": "(2R,3S,3AS,9BR)-2-ETHYL-3-(1-PHENYLETHOXY)-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "VIAZJBCWJLJWGB-JURBVHHXSA-N", "inchi": "InChI=1S/C21H24O3/c1-3-18-20(23-14(2)15-9-5-4-6-10-15)21-19(24-18)17-12-8-7-11-16(17)13-22-21/h4-12,14,18-21H,3,13H2,1-2H3/t14?,18-,19-,20+,21+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OC(C)c4ccccc4"}, {"compound_id": 3260126, "pref_name": "BENZENESULFONIC ACID, 3,3'-[(9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRACENEDIYL)DIIMINO]BIS[2,4,6-TRIMETHYL-, COMPD. WITH1,6-HEXANEDIAMINE (1:1)", "inchikey": "PAGCKSAVALMKPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H30N2O8S2.C6H16N2/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;7-5-3-1-2-4-6-8/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);1-8H2", "smiles": "CC1=CC(=C(C(=C1NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4C)C)S(=O)(=O)O)C)C(=O)C5=CC=CC=C5C3=O)C)S(=O)(=O)O)C.C(CCCN)CCN"}, {"compound_id": 3122986, "pref_name": "BMS-986202", "inchikey": "BBRMAVGRWHNAIG-FIBGUPNXSA-N", "inchi": "InChI=1S/C22H21FN6O3/c1-24-22(31)15-11-25-18(29-21(30)12-6-7-12)8-17(15)28-16-5-3-4-14(19(16)32-2)20-26-9-13(23)10-27-20/h3-5,8-12H,6-7H2,1-2H3,(H,24,31)(H2,25,28,29,30)/i1D3", "smiles": "[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC"}, {"compound_id": 3444156, "pref_name": "1-(2-HYDROXY-4,6-DIMETHOXY-PHENYL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "GELKUMPJYIOOJT-BQYQJAHWSA-N", "inchi": "InChI=1S/C26H31NO7/c1-27-11-9-16(10-12-27)24-23(33-5)15-21(31-3)18(26(24)34-6)7-8-19(28)25-20(29)13-17(30-2)14-22(25)32-4/h7-9,13-15,29H,10-12H2,1-6H3/b8-7+", "smiles": "COc1cc(O)c(C(=O)\\C=C\\c2c(OC)cc(OC)c(C3=CCN(C)CC3)c2OC)c(OC)c1"}, {"compound_id": 3196446, "pref_name": "1-METHYL-10-ALPHA-METHOXY-9,10-DIHYDROLYSERGOL", "inchikey": "LVXVIPZBNJSUKL-NJAPINKUSA-N", "inchi": "InChI=1S/C18H24N2O2/c1-19-10-13-7-16-18(22-3,8-12(11-21)9-20(16)2)14-5-4-6-15(19)17(13)14/h4-6,10,12,16,21H,7-9,11H2,1-3H3/t12-,16-,18+/m1/s1", "smiles": "Cn1cc2C[C@@H]3[C@](C[C@H](CN3C)CO)(c3cccc1c23)OC"}, {"compound_id": 3447280, "pref_name": "N-(4-CHLOROPHENYL)-N-ISOPROPYL-4-(ISOPROPYLTHIO)-5-METHYL-3-OXOISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "QMJIQVKFHUGFEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClN2O3S/c1-10(2)19(14-8-6-13(18)7-9-14)17(22)20-16(21)15(12(5)23-20)24-11(3)4/h6-11H,1-5H3", "smiles": "CC(C)SC1=C(C)ON(C(=O)N(C(C)C)c2ccc(Cl)cc2)C1=O"}, {"compound_id": 3239014, "pref_name": "S-METHYL (1E)-1-PROPENE-1-SULFINOTHIOATE", "inchikey": "LXYFYPXBSIMFKX-ONEGZZNKSA-N", "inchi": "InChI=1/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+", "smiles": "C/C=C/S(=O)SC"}, {"compound_id": 3212798, "pref_name": "1-(CYCLOPROPYLMETHYL)PYRROLIDIN-2-ONE", "inchikey": "UYTDNJPNLXAIRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO/c10-8-2-1-5-9(8)6-7-3-4-7/h7H,1-6H2", "smiles": "O=C1CCCN1CC1CC1"}, {"compound_id": 3457167, "pref_name": "N-(4-METHYL-2-NITROPHENYL)-4-NITROBENZENESULFONAMIDE", "inchikey": "YOCXYMXHTWRRSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O6S/c1-9-2-7-12(13(8-9)16(19)20)14-23(21,22)11-5-3-10(4-6-11)15(17)18/h2-8,14H,1H3", "smiles": "Cc1ccc(NS(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c(c1)[N+](=O)[O-]"}, {"compound_id": 3227391, "pref_name": "DIHYDROXY METHYLCHROMONE", "inchikey": "NCUJRUDLFCGVOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3", "smiles": "CC1=CC(=O)c2c(O)cc(O)cc2O1"}, {"compound_id": 3453585, "pref_name": "N-BENZHYDRYL-4-BROMO-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "HMRPIRSSXHIJIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18BrN3O/c1-13-16(20)18(23(2)22-13)19(24)21-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17H,1-2H3,(H,21,24)", "smiles": "Cc1nn(C)c(C(=O)NC(c2ccccc2)c3ccccc3)c1Br"}, {"compound_id": 3435959, "pref_name": "N-(4-METHYLPHENYL)-N'-[4-(4-NITROPHENYL)-1,3-THIAZOL-2-YL]-1,3,4-THIADIAZOLE-2,5-DIAMINE", "inchikey": "UPQVEIIRJATSOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N6O2S2/c1-11-2-6-13(7-3-11)19-17-22-23-18(28-17)21-16-20-15(10-27-16)12-4-8-14(9-5-12)24(25)26/h2-10H,1H3,(H,19,22)(H,20,21,23)", "smiles": "Cc1ccc(Nc2nnc(Nc3nc(cs3)c4ccc(cc4)[N+](=O)[O-])s2)cc1"}, {"compound_id": 3208566, "pref_name": "1-[(3-NITROPHENYL)METHYL]QUINOLINIUM CHLORIDE", "inchikey": "MUBWEXZDRIKTRS-UHFFFAOYSA-M", "inchi": "InChI=1/C16H13N2O2.ClH/c19-18(20)15-8-3-5-13(11-15)12-17-10-4-7-14-6-1-2-9-16(14)17;/h1-11H,12H2;1H/q+1;/p-1", "smiles": "[Cl-].O=[N+]([O-])C1=CC=CC(=C1)C[N+]2=CC=CC=3C=CC=CC32"}, {"compound_id": 3444471, "pref_name": "3-(3,4-DIHYDROXYPHENYL)-N-(5-(N-(2,3-DIMETHYLPHENYL)SULFAMOYL)NAPHTHALEN-1-YL)ACRYLAMIDE", "inchikey": "ZENFQLDHLYRMCF-FYWRMAATSA-N", "inchi": "InChI=1S/C27H24N2O5S/c1-17-6-3-9-22(18(17)2)29-35(33,34)26-11-5-7-20-21(26)8-4-10-23(20)28-27(32)15-13-19-12-14-24(30)25(31)16-19/h3-16,29-31H,1-2H3,(H,28,32)/b15-13+", "smiles": "Cc1cccc(NS(=O)(=O)c2cccc3c(NC(=O)\\C=C\\c4ccc(O)c(O)c4)cccc23)c1C"}, {"compound_id": 3193666, "pref_name": "NONADECAN-2-ONE", "inchikey": "IEDKVDCIEARIIU-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h3-18H2,1-2H3", "smiles": "O=C(C)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3227912, "pref_name": "TRIS(2,2,3,3,4,4,5,5-OCTAFLUOROPENTYL) PHOSPHATE", "inchikey": "BSOLVVCARHZLMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F24O4P/c16-4(17)10(28,29)13(34,35)7(22,23)1-41-44(40,42-2-8(24,25)14(36,37)11(30,31)5(18)19)43-3-9(26,27)15(38,39)12(32,33)6(20)21/h4-6H,1-3H2", "smiles": "P(=O)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3447946, "pref_name": "4-CHLORO-3-ISOPROPYL-1-METHYL-N-(4-(P-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "CREPDBHGHHOVOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3O2/c1-14(2)20-19(23)21(26(4)25-20)22(27)24-13-16-7-11-18(12-8-16)28-17-9-5-15(3)6-10-17/h5-12,14H,13H2,1-4H3,(H,24,27)", "smiles": "CC(C)c1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl"}, {"compound_id": 3254828, "pref_name": "1,2-ETHANEDISULFONIC ACID", "inchikey": "AFAXGSQYZLGZPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)", "smiles": "[O-]S(=O)(=O)CCS(=O)(=O)[O-]"}, {"compound_id": 3256647, "pref_name": "2-PIPERIDINOBENZOTHIAZOLE", "inchikey": "FKZMOBHJSKHLCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2S/c1-4-8-14(9-5-1)12-13-10-6-2-3-7-11(10)15-12/h2-3,6-7H,1,4-5,8-9H2", "smiles": "C1CCN(CC1)c1nc2ccccc2s1"}, {"compound_id": 3218642, "pref_name": "4-AMINO-2,5-DIMETHOXYBENZENESULPHONAMIDE", "inchikey": "XUEVFQRBADJXLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O4S/c1-13-6-4-8(15(10,11)12)7(14-2)3-5(6)9/h3-4H,9H2,1-2H3,(H2,10,11,12)", "smiles": "COc1cc(c(OC)cc1N)S(=O)(=O)N"}, {"compound_id": 3203012, "pref_name": "1-BROMO-4-(TRIFLUOROMETHOXY)BENZENE", "inchikey": "SEAOBYFQWJFORM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4BrF3O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H", "smiles": "FC(F)(F)OC1=CC=C(Br)C=C1"}, {"compound_id": 3259914, "pref_name": "DIISOOCTYL 4,4-[(DIBUTYLSTANNYLENE)BIS(OXY)]BIS[4-OXOISOCROTONATE]", "inchikey": "VLQWDCKTDZZUSU-UHFFFAOYSA-L", "inchi": "InChI=1S/2C12H20O4.2C4H9.Sn/c2*1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14;2*1-3-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2", "smiles": "CCCC[Sn](CCCC)(OC(=O)C=CC(=O)OCCCCCC(C)C)OC(=O)C=CC(=O)OCCCCCC(C)C"}, {"compound_id": 3426779, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(2-CHLOROPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "SKDWAGZYKUIFNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24ClN7O/c1-2-3-12-24-30-34(23-11-7-6-10-22(23)27)26(35)33(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-28-31-32-29-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5Cl"}, {"compound_id": 3245002, "pref_name": "(S)-HEXOBARBITAL", "inchikey": "UYXAWHWODHRRMR-LBPRGKRZSA-N", "inchi": "InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/t12-/m0/s1", "smiles": "C[C@]1(C2=CCCCC2)C(=NC(=O)N(C)C1=O)O"}, {"compound_id": 3460772, "pref_name": "(E)-METHYL2-((4-(4-METHOXYPHENYL)-5-OXO-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)-3-(4-NITROPHENYL)ACRYLATE", "inchikey": "SYFJFKPXHTWUPH-SDNWHVSQSA-N", "inchi": "InChI=1S/C19H17N5O6/c1-29-17-9-7-15(8-10-17)23-19(26)22(20-21-23)12-14(18(25)30-2)11-13-3-5-16(6-4-13)24(27)28/h3-11H,12H2,1-2H3/b14-11+", "smiles": "COC(=O)\\C(=C\\c1ccc(cc1)[N+](=O)[O-])\\CN2N=NN(C2=O)c3ccc(OC)cc3"}, {"compound_id": 3194002, "pref_name": "4-CHLORO-1-(2-CHLOROPHENOXY)-2-NITROBENZENE", "inchikey": "AXWRVQCZOCJLFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl2NO3/c13-8-5-6-12(10(7-8)15(16)17)18-11-4-2-1-3-9(11)14/h1-7H", "smiles": "[O-][N+](=O)c1c(Oc2c(Cl)cccc2)ccc(Cl)c1"}, {"compound_id": 3223204, "pref_name": "SECLAZONE", "inchikey": "XWXVKXXKKLBDDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClNO3/c11-6-1-2-8-7(5-6)10(13)12-9(15-8)3-4-14-12/h1-2,5,9H,3-4H2", "smiles": "Clc1ccc2OC3CCON3C(=O)c2c1"}, {"compound_id": 3249606, "pref_name": "S-2-AMINOETHYL CYSTEINE", "inchikey": "GHSJKUNUIHUPDF-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1", "smiles": "NCCSC[C@H](N)C(=O)O"}, {"compound_id": 3452242, "pref_name": "(3-(4-HYDROXY-3-METHYLPHENYL)-5-(3-NITROPHENYL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "ORLQUFGBFWXDCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N4O4/c1-14-11-16(5-6-21(14)27)19-13-20(17-3-2-4-18(12-17)26(29)30)25(24-19)22(28)15-7-9-23-10-8-15/h2-13,20,24,27H,1H3", "smiles": "Cc1cc(ccc1O)C2=CC(N(N2)C(=O)c3ccncc3)c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3211716, "pref_name": "1-METHOXYCYCLOHEXA-1,4-DIENE", "inchikey": "RGXIXVNKYUAKHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O/c1-8-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3", "smiles": "COC1=CCC=CC1"}, {"compound_id": 3207171, "pref_name": "4-(2-HYDROXYPROPYL)MORPHOLINE", "inchikey": "YAXQOLYGKLGQKA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO2/c1-7(9)6-8-2-4-10-5-3-8/h7,9H,2-6H2,1H3", "smiles": "OC(C)CN1CCOCC1"}, {"compound_id": 3193333, "pref_name": "HU 210", "inchikey": "SSQJFGMEZBFMNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1", "smiles": "CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=CC3)CO)(C)C)O"}, {"compound_id": 3256918, "pref_name": "2-METHYL-5-NITROBENZENEDIAZONIUM", "inchikey": "BTODPCCUJFGIMS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6N3O2/c1-5-2-3-6(10(11)12)4-7(5)9-8/h2-4H,1H3/q+1", "smiles": "N#[N+]C1=CC(=CC=C1C)[N+](=O)[O-]"}, {"compound_id": 3194067, "pref_name": "OCINAPLON", "inchikey": "OQJFBUOFGHPMSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H", "smiles": "O=C(c1ccccn1)c1cnn2c(-c3ccncc3)ccnc12"}, {"compound_id": 3218415, "pref_name": "[R(R*,R*)]-2,3-BIS[(4-METHYLBENZOYL)OXY]SUCCINIC ACID", "inchikey": "CMIBUZBMZCBCAT-IYBDPMFKSA-N", "inchi": "InChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16+", "smiles": "Cc1ccc(cc1)C(=O)O[C@H]([C@H](OC(=O)c2ccc(C)cc2)C([O-])=O)C([O-])=O"}, {"compound_id": 3433629, "pref_name": "(E,E)-ALPHA-(METHOXYIMINO)-N-METHYL-2-[(((1-(5-FLUORO-1HINDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL]PHENYLACETAMIDE", "inchikey": "PHARIRKMBOEMOP-ATXWFHBDSA-N", "inchi": "InChI=1S/C22H22FN3O3/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)25-29-13-16-6-4-5-7-20(16)21(26-28-3)22(27)24-2/h4-9,11-12H,10,13H2,1-3H3,(H,24,27)/b25-14+,26-21+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1CO\\N=C(/C)\\C2=Cc3cc(F)ccc3C2"}, {"compound_id": 2320751, "pref_name": "SODIUM IODIDE I 123", "inchikey": "FVAUCKIRQBBSSJ-VVUPZWBASA-M", "inchi": "InChI=1S/HI.Na/h1H;/q;+1/p-1/i1-4;", "smiles": "[123I-].[Na+]"}, {"compound_id": 3200989, "pref_name": "2-(DIETHYLAMINO)ETHYL 4-(BUTYLAMINO)SALICYLATE MONOHYDROCHLORIDE", "inchikey": "JHYVOYPJWUFGKV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H28N2O3.ClH/c1-4-7-10-18-14-8-9-15(16(20)13-14)17(21)22-12-11-19(5-2)6-3;/h8-9,13,18,20H,4-7,10-12H2,1-3H3;1H", "smiles": "Cl.O=C(OCCN(CC)CC)C1=CC=C(C=C1O)NCCCC"}, {"compound_id": 3460816, "pref_name": "(E)-3-(4-FLUOROPHENYL)-1-(FURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "UOTJEGJNRAMYKS-VMPITWQZSA-N", "inchi": "InChI=1S/C13H9FO2/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H/b8-5+", "smiles": "Fc1ccc(\\C=C\\C(=O)c2occc2)cc1"}, {"compound_id": 3194802, "pref_name": "VALNEMULIN", "inchikey": "LLYYNOVSVPBRGV-MVNKZKPCSA-N", "inchi": "InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1", "smiles": "CC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3"}, {"compound_id": 3246247, "pref_name": "4-(METHOXYMETHYL)-7-METHYL-6,7-DIHYDRO-5H-CYCLOPENTA[C]PYRIDINE (VALERIANINE)", "inchikey": "ZRJLCVQCZVXUFB-QMMMGPOBSA-N", "inchi": "InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1", "smiles": "C[C@H]1CCC2=C(C=NC=C12)COC"}, {"compound_id": 3198323, "pref_name": "SALAZODIN", "inchikey": "ITGREBWBINTDEI-FMQUCBEESA-N", "inchi": "InChI=1S/C18H15N5O6S/c1-29-17-9-8-16(21-22-17)23-30(27,28)13-5-2-11(3-6-13)19-20-12-4-7-15(24)14(10-12)18(25)26/h2-10,12H,1H3,(H,21,23)(H,25,26)/b20-19+", "smiles": "COc1ccc(N[S](=O)(=O)c2ccc(NN=C3C=CC(=O)C(=C3)C(O)=O)cc2)nn1"}, {"compound_id": 3257435, "pref_name": "BENZYL BROMOACETATE", "inchikey": "JHVLLYQQQYIWKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "BrCC(=O)OCc1ccccc1"}, {"compound_id": 3440153, "pref_name": "N1,N2-BIS(1-PHENYLETHYLIDENE)ETHANE-1,2-DIAMINE", "inchikey": "CJZHJLMNWUXAAA-MXWIWYRXSA-N", "inchi": "InChI=1S/C18H20N2/c1-15(17-9-5-3-6-10-17)19-13-14-20-16(2)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3/b19-15+,20-16+", "smiles": "C\\C(=N/CC\\N=C(/C)\\c1ccccc1)\\c2ccccc2"}, {"compound_id": 3229901, "pref_name": "2,6-DIAMINO-5H-PYRIMIDIN-4-ONE", "inchikey": "CHSXGZHOMKSJNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H2,(H4,5,6,7,8,9)", "smiles": "NC1=NC(=NC(=O)C1)N"}, {"compound_id": 3205813, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 1-HYDROXY-, METHYL ESTER", "inchikey": "HMIBDRSTVGFJPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c1-15-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13/h2-7,13H,1H3", "smiles": "COC(=O)c1ccc2ccccc2c1O"}, {"compound_id": 3227632, "pref_name": "(8-HYDROXYQUINOLIN-7-YL)METHYL DIBUTYLDITHIOCARBAMATE", "inchikey": "GHUMBRRHICYOPL-UHFFFAOYSA-N", "inchi": "InChI=1/C19H26N2OS2/c1-3-5-12-21(13-6-4-2)19(23)24-14-16-10-9-15-8-7-11-20-17(15)18(16)22/h7-11,22H,3-6,12-14H2,1-2H3", "smiles": "S=C(SCC1=CC=C2C=CC=NC2=C1O)N(CCCC)CCCC"}, {"compound_id": 3211500, "pref_name": "CYCLOHEX-5-ENE-1,2,3,4-TETRONE 1,3-DIOXIME, MONOSODIUM SALT", "inchikey": "AJIDYBCHZMTJDA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4N2O4.Na/c9-4-2-1-3(7-11)6(10)5(4)8-12;/h1-2,11-12H;/q;+1", "smiles": "[Na+].O=C1C=CC(=NO)C(=O)C1=NO"}, {"compound_id": 3209824, "pref_name": "3-(DIBUTYLAMINO)-1-[1,3-DICHLORO-6-(TRIFLUOROMETHYL)-9-PHENANTHRYL]PROPAN-1-ONE", "inchikey": "WPDNKUOFRLJSGF-UHFFFAOYSA-N", "inchi": "InChI=1/C26H28Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16H,3-6,9-12H2,1-2H3", "smiles": "O=C(C=1C=C2C(Cl)=CC(Cl)=CC2=C3C=C(C=CC13)C(F)(F)F)CCN(CCCC)CCCC"}, {"compound_id": 3233953, "pref_name": "2-(TERT-BUTYL)-6-METHYLNAPHTHALENE", "inchikey": "NHFXGOBYADCNHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-11-5-6-13-10-14(15(2,3)4)8-7-12(13)9-11/h5-10H,1-4H3", "smiles": "Cc1cc2c(cc1)cc(cc2)C(C)(C)C"}, {"compound_id": 3231998, "pref_name": "[D-ASP3]MC-ER", "inchikey": "AHXOFCOHTAKFKX-KAXOOBBASA-N", "inchi": "InChI=1S/C47H68N10O14/c1-25(22-26(2)36(71-7)23-30-12-9-8-10-13-30)15-16-31-27(3)40(62)55-34(45(67)68)17-19-38(59)57(6)29(5)42(64)51-28(4)41(63)54-33(18-20-39(60)61)44(66)56-35(46(69)70)24-37(58)52-32(43(65)53-31)14-11-21-50-47(48)49/h8-10,12-13,15-16,22,26-28,31-36H,5,11,14,17-21,23-24H2,1-4,6-7H3,(H,51,64)(H,52,58)(H,53,65)(H,54,63)(H,55,62)(H,56,66)(H,60,61)(H,67,68)(H,69,70)(H4,48,49,50)/b16-15+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3200769, "pref_name": "BIS[3-(TRIMETHOXYSILYL)PROPYL] FUMARATE", "inchikey": "GPWPWELMLCKXRP-MDZDMXLPSA-N", "inchi": "InChI=1/C16H32O10Si2/c1-19-27(20-2,21-3)13-7-11-25-15(17)9-10-16(18)26-12-8-14-28(22-4,23-5)24-6/h9-10H,7-8,11-14H2,1-6H3", "smiles": "CO[Si](CCCOC(=O)\\C=C\\C(=O)OCCC[Si](OC)(OC)OC)(OC)OC"}, {"compound_id": 3451863, "pref_name": "3-CHLORO-1-{2-[4-(CHLOROACETYL)PIPERAZIN-1-YL]ETHYL}-4-FURAN-2-YLAZETIDIN-2-ONE", "inchikey": "NGKUOHBSPODKIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19Cl2N3O3/c16-10-12(21)19-6-3-18(4-7-19)5-8-20-14(13(17)15(20)22)11-2-1-9-23-11/h1-2,9,13-14H,3-8,10H2", "smiles": "ClCC(=O)N1CCN(CCN2C(C(Cl)C2=O)c3occc3)CC1"}, {"compound_id": 3444448, "pref_name": "7-CHLORO-6-(4-NITROPHENYLAMINO)QUINAZOLINE-5,8-DIONE", "inchikey": "QOASPUCDOKZVGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClN4O4/c15-10-12(18-7-1-3-8(4-2-7)19(22)23)13(20)9-5-16-6-17-11(9)14(10)21/h1-6,18H", "smiles": "[O-][N+](=O)c1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)cc1"}, {"compound_id": 3448606, "pref_name": "THAXTOMIN A P-ISOMER", "inchikey": "KDCUAPBLIKCUCK-PGRDOPGGSA-N", "inchi": "InChI=1S/C22H22N4O6/c1-24-18(10-14-12-23-16-4-3-5-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-6-8-15(27)9-7-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3/t18-,22+/m0/s1", "smiles": "CN1[C@@H](Cc2c[nH]c3cccc(c23)[N+](=O)[O-])C(=O)N(C)[C@@](O)(Cc4ccc(O)cc4)C1=O"}, {"compound_id": 3444695, "pref_name": "4-[5-(4-CHLOROPHENYL)-3-METHYL-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE", "inchikey": "BYJTXDDKQLKLRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O2S/c1-11-10-16(12-2-4-13(17)5-3-12)20(19-11)14-6-8-15(9-7-14)23(18,21)22/h2-10H,1H3,(H2,18,21,22)", "smiles": "Cc1cc(c2ccc(Cl)cc2)n(n1)c3ccc(cc3)S(=O)(=O)N"}, {"compound_id": 3437762, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(4-METHYLPHENYL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "QKPWVFBYPJDGJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O7S/c1-5-32-23(27)21-19(17-11-7-15(3)8-12-17)26(25-29)20(18-13-9-16(4)10-14-18)22(34(21,30)31)24(28)33-6-2/h7-14,19-22H,5-6H2,1-4H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2ccc(C)cc2)c3ccc(C)cc3"}, {"compound_id": 3429847, "pref_name": "(4-TERT-BUTYLPHENYL)(4-(3-CHLORO-4-METHYLPHENYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "YPURTTQBDWHWHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27ClN2O/c1-16-5-10-19(15-20(16)23)24-11-13-25(14-12-24)21(26)17-6-8-18(9-7-17)22(2,3)4/h5-10,15H,11-14H2,1-4H3", "smiles": "Cc1ccc(cc1Cl)N2CCN(CC2)C(=O)c3ccc(cc3)C(C)(C)C"}, {"compound_id": 3198673, "pref_name": "3,7,11-TRIMETHYLDODECAN-3-OL", "inchikey": "NUKWKMGANFONQP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h13-14,16H,6-12H2,1-5H3", "smiles": "OC(C)(CC)CCCC(C)CCCC(C)C"}, {"compound_id": 3241844, "pref_name": "HEPTYL VALERATE", "inchikey": "YJARPRLGQQFGOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-3-5-7-8-9-11-14-12(13)10-6-4-2/h3-11H2,1-2H3", "smiles": "CCCCCCCOC(=O)CCCC"}, {"compound_id": 3229791, "pref_name": "ALPHA-KETO-BETA-METHYLVALERIC ACID", "inchikey": "JVQYSWDUAOAHFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)", "smiles": "CCC(C)C(=O)C(=O)O"}, {"compound_id": 3219349, "pref_name": "(E)-2-OCTENAL", "inchikey": "LVBXEMGDVWVTGY-VOTSOKGWSA-N", "inchi": "InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+", "smiles": "CCCCCC=CC=O"}, {"compound_id": 3204017, "pref_name": "DE-EPOXY ROSAMICIN", "inchikey": "OBUIQEYZGMZXPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H51NO8/c1-9-27-20(4)14-18(2)10-11-25(34)19(3)15-23(12-13-33)30(22(6)26(35)17-28(36)39-27)40-31-29(37)24(32(7)8)16-21(5)38-31/h10-11,13-14,19-24,26-27,29-31,35,37H,9,12,15-17H2,1-8H3", "smiles": "CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC(=CC1C)C"}, {"compound_id": 3252125, "pref_name": "BUTANAMIDE, N-[2-[(2,6-DICYANO-4-NITROPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]-", "inchikey": "IYVJKFRNPLTKPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N7O3/c1-4-7-21(30)25-20-12-17(28(5-2)6-3)8-9-19(20)26-27-22-15(13-23)10-18(29(31)32)11-16(22)14-24/h8-12H,4-7H2,1-3H3,(H,25,30)/b27-26+", "smiles": "CCCC(=O)Nc1cc(ccc1N=Nc1c(cc(cc1C#N)[N+](=O)[O-])C#N)N(CC)CC"}, {"compound_id": 3434359, "pref_name": "5-(3-BROMOPHENYL)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "FASCMEHKPGNAID-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18BrClN6O3/c26-18-4-1-3-17(11-18)23-25(14-28,15-29)21(19-5-2-10-36-19)22(33(34)35)24-31(8-9-32(23)24)13-16-6-7-20(27)30-12-16/h1-7,10-12,21,23H,8-9,13H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4cccc(Br)c4)C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3223659, "pref_name": "IRON SULFIDE", "inchikey": "MBMLMWLHJBBADN-UHFFFAOYSA-N", "inchi": "InChI=1S/Fe.S", "smiles": "S=[Fe]"}, {"compound_id": 3210269, "pref_name": "PRIBECAINE", "inchikey": "MDEHCYRQFACAGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO3/c1-19-15-8-5-7-14(13-15)16(18)20-12-6-11-17-9-3-2-4-10-17/h5,7-8,13H,2-4,6,9-12H2,1H3", "smiles": "COc1cccc(c1)C(=O)OCCCN2CCCCC2"}, {"compound_id": 3220840, "pref_name": "ETHYL 1H-IMIDAZOLE-1-CARBOXYLATE", "inchikey": "YICRPEGTQDSFEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c1-2-10-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3", "smiles": "CCOC(=O)n1ccnc1"}, {"compound_id": 3196694, "pref_name": "2-METHYLALLYL 2-METHYLCROTONATE", "inchikey": "PNRCWIZNCBKLMH-VMPITWQZSA-N", "inchi": "InChI=1/C9H14O2/c1-5-8(4)9(10)11-6-7(2)3/h5H,2,6H2,1,3-4H3", "smiles": "CC=C(/C)C(=O)OCC(=C)C"}, {"compound_id": 3451706, "pref_name": "3-CHLORO-4-(2-CHLORO-QUINOLINE-3-YL)-1-O-TOLYL-AZETIDIN-2-ONE", "inchikey": "ZWQCORRBMBPTPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14Cl2N2O/c1-11-6-2-5-9-15(11)23-17(16(20)19(23)24)13-10-12-7-3-4-8-14(12)22-18(13)21/h2-10,16-17H,1H3", "smiles": "Cc1ccccc1N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3212660, "pref_name": "METHYLPROPANOLAMINE", "inchikey": "KRGXWTOLFOPIKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO/c1-5-3-2-4-6/h5-6H,2-4H2,1H3", "smiles": "CNCCCO"}, {"compound_id": 2324384, "pref_name": "ATUVECICLIB", "inchikey": "ACWKGTGIJRCOOM-HHHXNRCGSA-N", "inchi": "InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1", "smiles": "COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1"}, {"compound_id": 3255437, "pref_name": "4,5-DIAMINO-9,10-DIHYDRO-1,8-DIHYDROXY-9,10-DIOXOANTHRACENE-2,6-DISULPHONIC ACID", "inchikey": "WKMGHKXPMKHFLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O10S2/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)8-4(16)2-6(28(24,25)26)12(18)10(8)14(9)20/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26)", "smiles": "Nc1cc(c(O)c2c1C(=O)c1c(N)cc(c(O)c1C2=O)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3195062, "pref_name": "17\u00df-HYDROXYESTR-4-EN-3-ONE 17-(3-CARBOXYPROPIONATE)", "inchikey": "IRQUJNVGEAJGSD-WUOGMODZSA-N", "inchi": "InChI=1/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)", "smiles": "O=C(O)CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C"}, {"compound_id": 3456534, "pref_name": "4-CYANO-N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-1-METHYL-1H-PYRAZOLE-5-SULFONAMIDE", "inchikey": "IQDQKAUHPJWYNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N7O5S/c1-19-10(7(5-13)6-14-19)25(21,22)18-12(20)17-11-15-8(23-2)4-9(16-11)24-3/h4,6H,1-3H3,(H2,15,16,17,18,20)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(cnn2C)C#N)n1"}, {"compound_id": 3256179, "pref_name": "N-BENZYLOXYPHTHALIMIDE", "inchikey": "IOZADUIJKWISQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO3/c17-14-12-8-4-5-9-13(12)15(18)16(14)19-10-11-6-2-1-3-7-11/h1-9H,10H2", "smiles": "O=C1N(OCc2ccccc2)C(=O)c3ccccc13"}, {"compound_id": 3257684, "pref_name": "BENZOIC ACID, 2-[(3,5,5-TRIMETHYLHEXYLIDENE)AMINO]-, METHYL ESTER", "inchikey": "GDZCMPXAZSTQGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO2/c1-13(12-17(2,3)4)10-11-18-15-9-7-6-8-14(15)16(19)20-5/h6-9,11,13H,10,12H2,1-5H3", "smiles": "COC(=O)c1ccccc1N=CCC(C)CC(C)(C)C"}, {"compound_id": 3251516, "pref_name": "ETHYL 3-METHYLBICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLATE", "inchikey": "CVCQFCVMUMOBBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O2/c1-3-13-11(12)10-7(2)8-4-5-9(10)6-8/h4-5,7-10H,3,6H2,1-2H3", "smiles": "O=C(OCC)C1C2C=CC(C2)C1C"}, {"compound_id": 3442927, "pref_name": "N6,N6'-(6-(METHYLTHIO)-1,3,5-TRIAZINE-2,4-DIYL)BIS(N4,N4,2-TRIMETHYLQUINOLINE-4,6-DIAMINE)", "inchikey": "FDRXMTCRANOCGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31N9S/c1-16-12-24(36(3)4)20-14-18(8-10-22(20)29-16)31-26-33-27(35-28(34-26)38-7)32-19-9-11-23-21(15-19)25(37(5)6)13-17(2)30-23/h8-15H,1-7H3,(H2,31,32,33,34,35)", "smiles": "CSc1nc(Nc2ccc3nc(C)cc(N(C)C)c3c2)nc(Nc4ccc5nc(C)cc(N(C)C)c5c4)n1"}, {"compound_id": 3228637, "pref_name": "PHENYL TRIFLIMIDE", "inchikey": "DIOHEXPTUTVCNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F6NO4S2/c9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14/h1-5H", "smiles": "FC(F)(F)S(=O)(=O)N(c1ccccc1)S(=O)(=O)C(F)(F)F"}, {"compound_id": 3193922, "pref_name": "5'-METHYLTHIOADENOSINE", "inchikey": "WUUGFSXJNOTRMR-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1", "smiles": "CSC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O"}, {"compound_id": 3261409, "pref_name": "4-FLUOROPHENETOLE", "inchikey": "PURLWQWDGIIYBG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9FO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3", "smiles": "FC1=CC=C(OCC)C=C1"}, {"compound_id": 3194709, "pref_name": "1,3-PROPANEDIAMINE, N-(1-METHYLETHYL)-", "inchikey": "KFDIDIIKNMZLRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2/c1-6(2)8-5-3-4-7/h6,8H,3-5,7H2,1-2H3", "smiles": "CC(C)NCCCN"}, {"compound_id": 3240557, "pref_name": "L-GLUTAMIC ACID, N-(1-OXODODECYL)-, SODIUM SALT (1:1)", "inchikey": "IWIUXJGIDSGWDN-UQKRIMTDSA-M", "inchi": "InChI=1S/C17H31NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/t14-;/m0./s1", "smiles": "[Na+].CCCCCCCCCCCC(=O)NC(CCC(O)=O)C([O-])=O"}, {"compound_id": 3213602, "pref_name": "TP_2547", "inchikey": "AWSWVXDVEVAGKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O4S/c1-11(2)13-5-7-14(8-6-13)23(21,22)16-10-9-15(12(3)4)17(19)18(16)20/h5-12,19-20H,1-4H3", "smiles": "CC(C)c1ccc(cc1)S(=O)(=O)c1ccc(C(C)C)c(O)c1O"}, {"compound_id": 3449260, "pref_name": "N-(4-CHLOROBENZYL)-N-(4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-YL)FORMAMIDE", "inchikey": "GDILJKGSBANGRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClF3N4O/c1-8-18-11(13(15,16)17)20-12(19-8)21(7-22)6-9-2-4-10(14)5-3-9/h2-5,7H,6H2,1H3", "smiles": "Cc1nc(nc(n1)C(F)(F)F)N(Cc2ccc(Cl)cc2)C=O"}, {"compound_id": 3444784, "pref_name": "2-(3-(4-CHLORO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)-N-PHENETHYLACETAMIDE", "inchikey": "DRSUTNPLAWJGOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN5O2/c1-13-19(20)14(2)25(22-13)16-8-9-18(27)24(23-16)12-17(26)21-11-10-15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3,(H,21,26)", "smiles": "Cc1nn(C2=NN(CC(=O)NCCc3ccccc3)C(=O)C=C2)c(C)c1Cl"}, {"compound_id": 3243692, "pref_name": "2-[4-(3-AMINO-2-HYDROXYPROPOXY)PHENYL]ACETAMIDE", "inchikey": "UWMXVJVTKRSOPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)", "smiles": "c1cc(ccc1CC(=O)N)OCC(CN)O"}, {"compound_id": 3210533, "pref_name": "BROMOACETYL BROMIDE", "inchikey": "LSTRKXWIZZZYAS-UHFFFAOYSA-N", "inchi": "InChI=1/C2H2Br2O/c3-1-2(4)5/h1H2", "smiles": "O=C(Br)CBr"}, {"compound_id": 3260489, "pref_name": "4-CHLORO-2-(3,5-DICHLOROPHENOXY)BENZOTHIAZOLE", "inchikey": "CZKFUVLVALZBLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl3NOS/c14-7-4-8(15)6-9(5-7)18-13-17-12-10(16)2-1-3-11(12)19-13/h1-6H", "smiles": "Clc1cc(Oc2nc3c(s2)cccc3Cl)cc(Cl)c1"}, {"compound_id": 3434981, "pref_name": "2-[(2,4-DICHLOROPHENOXY)ACETOXY](N-BUTYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "CTNHCXPYSXPAID-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25Cl2O6P/c1-4-5-6-17(27(22)24-11-18(2,3)12-25-27)26-16(21)10-23-15-8-7-13(19)9-14(15)20/h7-9,17H,4-6,10-12H2,1-3H3", "smiles": "CCCCC(OC(=O)COc1ccc(Cl)cc1Cl)P2(=O)OCC(C)(C)CO2"}, {"compound_id": 3455330, "pref_name": "2-CHLORO-N-(1-(3,4-DICHLOROPHENYL)VINYL)-N-(2,6-DIMETHYLPHENYL)ACETAMIDE", "inchikey": "NALASOUJYJKOOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl3NO/c1-11-5-4-6-12(2)18(11)22(17(23)10-19)13(3)14-7-8-15(20)16(21)9-14/h4-9H,3,10H2,1-2H3", "smiles": "Cc1cccc(C)c1N(C(=O)CCl)C(=C)c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3216925, "pref_name": "BENZENE, IODOSYL-", "inchikey": "JYJVVHFRSFVEJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5IO/c8-7-6-4-2-1-3-5-6/h1-5H", "smiles": "O=[I]c1ccccc1"}, {"compound_id": 3209491, "pref_name": "1,4-BENZENEDIAMINE, N-(4-AMINOPHENYL)-N-PHENYL-", "inchikey": "YFBMJEBQWQBRQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H,19-20H2", "smiles": "Nc1ccc(cc1)N(c1ccccc1)c1ccc(N)cc1"}, {"compound_id": 3258667, "pref_name": "ETHYL 2-METHYLBUTYRATE", "inchikey": "HCRBXQFHJMCTLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3", "smiles": "CCOC(=O)C(C)CC"}, {"compound_id": 3193612, "pref_name": "((2-(AMINOCARBONYL)-5-ETHOXYPHENYL)THIO)ACETIC ACID", "inchikey": "XETNLDWLMNXRIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4S/c1-2-16-7-3-4-8(11(12)15)9(5-7)17-6-10(13)14/h3-5H,2,6H2,1H3,(H2,12,15)(H,13,14)", "smiles": "CCOC1=CC(=C(C=C1)C(=O)N)SCC(=O)O"}, {"compound_id": 3251822, "pref_name": "ASPON", "inchikey": "IIDFEIDMIKSJSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28O5P2S2/c1-5-9-13-18(20,14-10-6-2)17-19(21,15-11-7-3)16-12-8-4/h5-12H2,1-4H3", "smiles": "CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC"}, {"compound_id": 3447191, "pref_name": "5-(2-BROMOPHENYL)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "UIURODGFCJJJFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5BrN2OS/c9-6-4-2-1-3-5(6)7-10-11-8(13)12-7/h1-4H,(H,11,13)", "smiles": "Sc1oc(nn1)c2ccccc2Br"}, {"compound_id": 3426757, "pref_name": "(2E)-1-(2'-NAPHTHYL)-3-PHENYL-2-PROPEN-1-ONE ", "inchikey": "DAJQCRGTLOLIJQ-JLHYYAGUSA-N", "inchi": "InChI=1S/C19H14O/c20-19(13-10-15-6-2-1-3-7-15)18-12-11-16-8-4-5-9-17(16)14-18/h1-14H/b13-10+", "smiles": "O=C(\\C=C\\c1ccccc1)c2ccc3ccccc3c2"}, {"compound_id": 3226589, "pref_name": "BENZENESULFONIC ACID, 2,4,6-TRIMETHYL-3,5-DINITRO-", "inchikey": "RGNRSPQQRBBORA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O7S/c1-4-7(10(12)13)5(2)9(19(16,17)18)6(3)8(4)11(14)15/h1-3H3,(H,16,17,18)", "smiles": "Cc1c(c(C)c(c(C)c1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3447642, "pref_name": "ACETYL-AUROPOLIN", "inchikey": "NVXHMXWENIMUMU-AHOIQTANSA-N", "inchi": "InChI=1S/C26H32O10/c1-14-21-22(30)26(13-32-15(2)27)20(6-5-8-24(26)12-33-24)25(14,23(36-21)35-17(4)29)10-19(34-16(3)28)18-7-9-31-11-18/h7,9,11,14,19-21,23H,5-6,8,10,12-13H2,1-4H3/t14-,19+,20-,21+,23+,24+,25-,26+/m1/s1", "smiles": "C[C@@H]1[C@@H]2O[C@H](OC(=O)C)[C@@]1(C[C@H](OC(=O)C)c3cocc3)[C@H]4CCC[C@]5(CO5)[C@]4(COC(=O)C)C2=O"}, {"compound_id": 3444498, "pref_name": "4-(3-(5-(N-(3-NITROPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "YIROMWHLQRCSFL-FYWRMAATSA-N", "inchi": "InChI=1S/C29H23N3O9S/c1-18(33)40-26-14-12-20(16-27(26)41-19(2)34)13-15-29(35)30-25-10-4-9-24-23(25)8-5-11-28(24)42(38,39)31-21-6-3-7-22(17-21)32(36)37/h3-17,31H,1-2H3,(H,30,35)/b15-13+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4cccc(c4)[N+](=O)[O-])cc1OC(=O)C"}, {"compound_id": 3443152, "pref_name": "(5-(3-CHLOROPHENYL)-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "UXMWMOKSCFBUEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN4O/c21-16-5-3-4-15(12-16)19-13-18(17-6-1-2-9-23-17)24-25(19)20(26)14-7-10-22-11-8-14/h1-12,19H,13H2", "smiles": "Clc1cccc(c1)C2CC(=NN2C(=O)c3ccncc3)c4ccccn4"}, {"compound_id": 3196169, "pref_name": "BUTANE, 1,2,2-TRIBROMO-", "inchikey": "LMTXANJNYFUPOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Br3/c1-2-4(6,7)3-5/h2-3H2,1H3", "smiles": "CCC(Br)(Br)CBr"}, {"compound_id": 3452206, "pref_name": "1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-7-[4-{5-(2-OXO-2-PNITROPHENYLETHYLTHIO)-1,3,4-THIADIAZOL-2-YL}PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "WELPGQSGAOLFRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23FN6O6S2/c28-20-11-18-21(33(16-5-6-16)13-19(24(18)36)25(37)38)12-22(20)31-7-9-32(10-8-31)26-29-30-27(42-26)41-14-23(35)15-1-3-17(4-2-15)34(39)40/h1-4,11-13,16H,5-10,14H2,(H,37,38)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)c5nnc(SCC(=O)c6ccc(cc6)[N+](=O)[O-])s5)c(F)cc3C1=O"}, {"compound_id": 3205576, "pref_name": "1,1'-OXYBIS[(METHOXYMETHYL)BENZENE]", "inchikey": "HETOKTSWRZEZNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O3/c1-17-11-13-6-5-8-15(10-13)19-16-9-4-3-7-14(16)12-18-2/h3-10H,11-12H2,1-2H3", "smiles": "COCc1cccc(Oc2ccccc2COC)c1"}, {"compound_id": 3242074, "pref_name": "2-METHYLHEXYL METHACRYLATE", "inchikey": "KQOAGTHDNCRFCU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-5-6-7-10(4)8-13-11(12)9(2)3/h10H,2,5-8H2,1,3-4H3", "smiles": "O=C(OCC(C)CCCC)C(=C)C"}, {"compound_id": 3434325, "pref_name": "(Z)-1-((2-CHLOROTHIAZOL-5-YL)METHYL)-2-(2-(FURAN-2-YL)-1-NITROVINYL)-4,5-DIHYDRO-1H-IMIDAZOLE HYDROCHLORIC ACID SALT", "inchikey": "WKVALCZEORLGIM-AVHZNCSWSA-N", "inchi": "InChI=1S/C13H11ClN4O3S.ClH/c14-13-16-7-10(22-13)8-17-4-3-15-12(17)11(18(19)20)6-9-2-1-5-21-9;/h1-2,5-7H,3-4,8H2;1H/b11-6-;", "smiles": "Cl.[O-][N+](=O)\\C(=C/c1occc1)\\C2=NCCN2Cc3cnc(Cl)s3"}, {"compound_id": 3450416, "pref_name": "7-CHLORO-2-((4-CHLOROPHENOXY)METHYL)-3-METHYL-3H-QUINAZOLIN-4-ONE", "inchikey": "GKJHWDAZYKEHPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2O2/c1-20-15(9-22-12-5-2-10(17)3-6-12)19-14-8-11(18)4-7-13(14)16(20)21/h2-8H,9H2,1H3", "smiles": "CN1C(=Nc2cc(Cl)ccc2C1=O)COc3ccc(Cl)cc3"}, {"compound_id": 3441855, "pref_name": "4-METHYL-6-PROPYL-2H-PYRAN-2-ONE", "inchikey": "JKHBIBVVMPGLNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-3-4-8-5-7(2)6-9(10)11-8/h5-6H,3-4H2,1-2H3", "smiles": "CCCC1=CC(=CC(=O)O1)C"}, {"compound_id": 3202026, "pref_name": "3-[(2,3-DIHYDROXYPROPYL)CARBAMOYL]-5-NITROBENZOIC ACID", "inchikey": "RSVSHBISQDLBEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O7/c14-5-9(15)4-12-10(16)6-1-7(11(17)18)3-8(2-6)13(19)20/h1-3,9,14-15H,4-5H2,(H,12,16)(H,17,18)", "smiles": "OCC(O)CNC(=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O"}, {"compound_id": 3234909, "pref_name": "CHLOROETHANE", "inchikey": "HRYZWHHZPQKTII-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3", "smiles": "CCCl"}, {"compound_id": 3216800, "pref_name": "4,4,6-TRIMETHYLCYCLOHEX-2-EN-1-ONE", "inchikey": "PLXVUZMJQPEWPH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O/c1-7-6-9(2,3)5-4-8(7)10/h4-5,7H,6H2,1-3H3", "smiles": "O=C1C=CC(C)(C)CC1C"}, {"compound_id": 3257382, "pref_name": "6,6'-(CARBONYLDIIMINO)BIS[1-METHYLQUINOLINIUM] SULPHATE", "inchikey": "CYJHJKHNVBPIHY-UHFFFAOYSA-M", "inchi": "InChI=1/C21H19N4O.H2O4S/c1-24-11-3-5-15-13-17(7-9-19(15)24)22-21(26)23-18-8-10-20-16(14-18)6-4-12-25(20)2;1-5(2,3)4/h3-14H,1-2H3,(H-,22,23,26);(H2,1,2,3,4)/q+1;/p-1", "smiles": "O=C(NC1=CC=C2C(C=CC=[N+]2C)=C1)NC3=CC=C4C(C=CC=[N+]4C)=C3.O=S(=O)([O-])[O-]"}, {"compound_id": 3436021, "pref_name": "1-(2-METHOXYPHENYL)-4-(((2S)-2-(NAPHTHALEN-1-YL)-1,3-DIOXOLAN-4-YL)METHYL)PIPERAZINE", "inchikey": "ZPOXZVXRHXPTRT-KUXBLMNESA-N", "inchi": "InChI=1S/C25H28N2O3/c1-28-24-12-5-4-11-23(24)27-15-13-26(14-16-27)17-20-18-29-25(30-20)22-10-6-8-19-7-2-3-9-21(19)22/h2-12,20,25H,13-18H2,1H3/t20?,25-/m0/s1", "smiles": "COc1ccccc1N2CCN(CC3CO[C@@H](O3)c4cccc5ccccc45)CC2"}, {"compound_id": 3198457, "pref_name": "TETRACONAZOLE", "inchikey": "LQDARGUHUSPFNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2", "smiles": "FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1"}, {"compound_id": 3448810, "pref_name": "2-(1H-BENZIMIDAZOL-2-YL)-5-BUTYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "QRQUJYUIRUBCOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4OS/c1-2-3-8-19-13-17-16-12(18-13)11-14-9-6-4-5-7-10(9)15-11/h4-7H,2-3,8H2,1H3,(H,14,15)", "smiles": "CCCCSc1oc(nn1)c2nc3ccccc3[nH]2"}, {"compound_id": 3223355, "pref_name": "PHENOL, 2,4(OR 2,6)-BIS(PHENYLMETHYL)-", "inchikey": "YZKPJAZHLHPYBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O/c21-20-12-11-18(13-16-7-3-1-4-8-16)15-19(20)14-17-9-5-2-6-10-17/h1-12,15,21H,13-14H2", "smiles": "Oc1c(Cc2ccccc2)cc(Cc2ccccc2)cc1"}, {"compound_id": 3460431, "pref_name": "2,3-DIHYDRO-2-(3',4'-DIHYDROXYPHENYL)PYRAZOLO[5,1-B]QUINAZOLIN-9(1H)-ONE", "inchikey": "QRNJPRNLVITJAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O3/c20-13-6-5-9(7-14(13)21)12-8-15-17-11-4-2-1-3-10(11)16(22)19(15)18-12/h1-7,12,18,20-21H,8H2", "smiles": "Oc1ccc(cc1O)C2CC3=Nc4ccccc4C(=O)N3N2"}, {"compound_id": 3231629, "pref_name": "1,4-DIOXA-8-AZASPIRO[4.5]DEC-8-YL(PHENYL)METHANONE", "inchikey": "FDLWODUQUBESCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO3/c16-13(12-4-2-1-3-5-12)15-8-6-14(7-9-15)17-10-11-18-14/h1-5H,6-11H2", "smiles": "C1CN(CCC12OCCO2)C(=O)C3=CC=CC=C3"}, {"compound_id": 3440401, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((4-((E)-3-(THIOPHEN-2-YL)ACRYLOYL)PHENOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "AKUJNYSSHAQJDW-IGNIHAMZSA-N", "inchi": "InChI=1S/C25H22O5S/c1-28-17-23(25(27)29-2)22-8-4-3-6-19(22)16-30-20-11-9-18(10-12-20)24(26)14-13-21-7-5-15-31-21/h3-15,17H,16H2,1-2H3/b14-13+,23-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3cccs3"}, {"compound_id": 3258120, "pref_name": "3-AMINO-4-METHYLPHENOL", "inchikey": "NUNAWQZKZVVELQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,8H2,1H3", "smiles": "Cc1c(N)cc(O)cc1"}, {"compound_id": 3211028, "pref_name": "LUMINOL", "inchikey": "HWYHZTIRURJOHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13)", "smiles": "Nc1cccc2c1c(=O)[nH][nH]c2=O"}, {"compound_id": 3433640, "pref_name": "METHYL(E,E)-ALPHA-(METHOXYIMINO)-2-[(((1-(6-METHYL-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL]BENZENEACETATE", "inchikey": "HCQGIZHMWWLQFS-KIGCCDCASA-N", "inchi": "InChI=1S/C23H24N2O4/c1-15-9-10-17-12-19(13-20(17)11-15)16(2)24-29-14-18-7-5-6-8-21(18)22(25-28-4)23(26)27-3/h5-12H,13-14H2,1-4H3/b24-16+,25-22+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/C)\\C2=Cc3ccc(C)cc3C2"}, {"compound_id": 3225089, "pref_name": "3,5-DIHYDROXY-7-METHOXY-2-(4-METHOXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-8-YL BUTYRATE", "inchikey": "ZRKHWLRSNPTLPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O8/c1-4-5-15(23)28-20-14(27-3)10-13(22)16-17(24)18(25)19(29-21(16)20)11-6-8-12(26-2)9-7-11/h6-10,22,25H,4-5H2,1-3H3", "smiles": "CCCC(=O)Oc1c2oc(c(O)c(=O)c2c(O)cc1OC)c1ccc(OC)cc1"}, {"compound_id": 3449221, "pref_name": "3-METHYL-2-[1(E)-1-NONENYL]-4-HYDROXY-QUINOLIN", "inchikey": "DTHMJVVSQWVYNV-UKTHLTGXSA-N", "inchi": "InChI=1S/C19H25NO/c1-3-4-5-6-7-8-9-13-17-15(2)19(21)16-12-10-11-14-18(16)20-17/h9-14H,3-8H2,1-2H3,(H,20,21)/b13-9+", "smiles": "CCCCCCC\\C=C\\c1nc2ccccc2c(O)c1C"}, {"compound_id": 3210254, "pref_name": "1,1,2,2,3,3,4,4,4-NONAFLUORO-N-(2-HYDROXYETHYL)-1-BUTANESULFONAMIDE", "inchikey": "ASJXVGSUYQIIBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6F9NO3S/c7-3(8,5(11,12)13)4(9,10)6(14,15)20(18,19)16-1-2-17/h16-17H,1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(NCCO)=O"}, {"compound_id": 3226918, "pref_name": "2-PHENYL-5-PROPYLPYRIDINE", "inchikey": "TZNKZUKEYWZEDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-2-6-12-9-10-14(15-11-12)13-7-4-3-5-8-13/h3-5,7-11H,2,6H2,1H3", "smiles": "CCCc1cnc(cc1)c1ccccc1"}, {"compound_id": 3228183, "pref_name": "FLURBIPROFEN | (-)-FLURBIPROFEN", "inchikey": "SYTBZMRGLBWNTM-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1", "smiles": "C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1"}, {"compound_id": 3209547, "pref_name": "(2S)-2-AMINO-5-[[(2R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-[(E)-3-(PROP-2-ENYLDISULFANYL)PROP-1-ENYL]SULFANYLPROPAN-2-YL]AMINO]-5-OXOPENTANOIC ACID", "inchikey": "RCLYCBNSJJJOKN-UEUCCFLYSA-N", "inchi": "InChI=1S/C16H25N3O6S3/c1-2-6-27-28-8-3-7-26-10-12(15(23)18-9-14(21)22)19-13(20)5-4-11(17)16(24)25/h2-3,7,11-12H,1,4-6,8-10,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/b7-3+/t11-,12-/m0/s1", "smiles": "C=CCSSC/C=C/SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O"}, {"compound_id": 2318635, "pref_name": "PEFLOXACIN", "inchikey": "FHFYDNQZQSQIAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)", "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21"}, {"compound_id": 3230498, "pref_name": "4-(HEXYLOXY)NAPHTHALENE-1-CARBOXAMIDE", "inchikey": "QFYXNEUZWKCCEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO2/c1-2-3-4-7-12-20-16-11-10-15(17(18)19)13-8-5-6-9-14(13)16/h5-6,8-11H,2-4,7,12H2,1H3,(H2,18,19)", "smiles": "CCCCCCOc1ccc(C(=O)N)c2ccccc12"}, {"compound_id": 3232797, "pref_name": "DISODIUM 8-ANILINO-5-[[4-[(2-CHLORO-5-SULPHONATOPHENYL)AZO]NAPHTHYL]AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "SADPAWIBXMADIL-UHFFFAOYSA-L", "inchi": "InChI=1/C32H22ClN5O6S2.2Na/c33-25-14-13-21(45(39,40)41)19-30(25)38-36-27-16-15-26(22-9-4-5-10-23(22)27)35-37-28-17-18-29(34-20-7-2-1-3-8-20)32-24(28)11-6-12-31(32)46(42,43)44;;/h1-19,34H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(Cl)C(N=NC2=CC=C(N=NC=3C=CC(NC=4C=CC=CC4)=C5C3C=CC=C5S(=O)(=O)[O-])C=6C=CC=CC26)=C1"}, {"compound_id": 3195510, "pref_name": "4-[(2,4-DICHLOROPHENYL)AZO]-3-HYDROXY-N-(2-METHYLPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "SLPRWGABVRKMBE-UHFFFAOYSA-N", "inchi": "InChI=1/C24H17Cl2N3O2/c1-14-6-2-5-9-20(14)27-24(31)18-12-15-7-3-4-8-17(15)22(23(18)30)29-28-21-11-10-16(25)13-19(21)26/h2-13,30H,1H3,(H,27,31)", "smiles": "O=C(NC=1C=CC=CC1C)C2=CC=3C=CC=CC3C(N=NC4=CC=C(Cl)C=C4Cl)=C2O"}, {"compound_id": 3220031, "pref_name": "ETHYL 1-PIPERIDINEACETATE", "inchikey": "LXZHLNWWDDNIOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2/c1-2-12-9(11)8-10-6-4-3-5-7-10/h2-8H2,1H3", "smiles": "CCOC(=O)C[NH+]1CCCCC1"}, {"compound_id": 3254131, "pref_name": "DECETH-4", "inchikey": "CBVDPTYIDMQDEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13/h13H,2-12H2,1H3", "smiles": "CCCCCCCCCCOCCO"}, {"compound_id": 3451881, "pref_name": "DECYLOXYMETHYL-3-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "WDMZFAACEFIJAP-LSJACRKWSA-N", "inchi": "InChI=1S/C17H28N2O2.ClH/c1-2-3-4-5-6-7-8-9-13-21-16-19-12-10-11-17(15-19)14-18-20;/h10-12,14-15H,2-9,13,16H2,1H3;1H/b18-14+;", "smiles": "[Cl-].CCCCCCCCCCOC[n+]1cccc(\\C=N\\O)c1"}, {"compound_id": 3210096, "pref_name": "PARBENATE", "inchikey": "FZUGPQWGEGAKET-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3", "smiles": "CCOC(=O)C1=CC=C(C=C1)N(C)C"}, {"compound_id": 3431892, "pref_name": "TRANS-N-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)-3-METHYLPHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "FYSLYZBOZFMTDD-MEMLXQNLSA-N", "inchi": "InChI=1S/C30H34ClN9O/c1-18-16-19(35-30-36-24-5-3-4-23(31)27(24)41-30)6-11-22(18)26-25-28(32)33-17-34-29(25)40(37-26)21-9-7-20(8-10-21)39-14-12-38(2)13-15-39/h3-6,11,16-17,20-21H,7-10,12-15H2,1-2H3,(H,35,36)(H2,32,33,34)/t20-,21-", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@H](CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)cc4C)c7c(N)ncnc37"}, {"compound_id": 3258323, "pref_name": "1,3-DIHYDRO-4-(4-(PHENYLTHIO)PHENYL)-2H-1,5-BENZODIAZEPINE-2-THIONE", "inchikey": "NOKVZZHHQACBIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2S2/c24-21-14-20(22-18-8-4-5-9-19(18)23-21)15-10-12-17(13-11-15)25-16-6-2-1-3-7-16/h1-13H,14H2,(H,23,24)", "smiles": "S=C1CC(=Nc2ccccc2N1)c1ccc(Sc2ccccc2)cc1"}, {"compound_id": 3223975, "pref_name": "ETHANEDITHIOL", "inchikey": "DHBXNPKRAUYBTH-UHFFFAOYSA-N", "inchi": "InChI=1/C2H6S2/c1-2(3)4/h2-4H,1H3", "smiles": "SC(S)C"}, {"compound_id": 3443680, "pref_name": "N-BUTYL-3-(1H-INDOL-3-YL)PROPANAMIDE", "inchikey": "HSDPFNPNXLHADY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O/c1-2-3-10-16-15(18)9-8-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18)", "smiles": "CCCCNC(=O)CCc1c[nH]c2ccccc12"}, {"compound_id": 3456657, "pref_name": "3-(3,4-DICHLOROPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "ZWAIUJCZMIYEQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Cl2F3OS/c10-6-2-1-5(3-7(6)11)16-4-8(15)9(12,13)14/h1-3H,4H2", "smiles": "FC(F)(F)C(=O)CSc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3247662, "pref_name": "TRIMETHYLINDIUM", "inchikey": "IBEFSUTVZWZJEL-UHFFFAOYSA-N", "inchi": "InChI=1/3CH3.In/h3*1H3;/rC3H9In/c1-4(2)3/h1-3H3", "smiles": "C[In](C)C"}, {"compound_id": 3427930, "pref_name": "5-AZIDOIMIDACLOPRID", "inchikey": "NBUHPUCUZWZCRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN8O2/c10-8-7(14-16-11)3-6(4-13-8)5-17-2-1-12-9(17)15-18(19)20/h3-4H,1-2,5H2,(H,12,15)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1Cc2cnc(Cl)c(c2)N=[N+]=[N-]"}, {"compound_id": 3257255, "pref_name": "BICYCLO[3.1.1]HEPT-2-ENE-2-METHANOL, 6,6-DIMETHYL-", "inchikey": "RXBQNMWIQKOSCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3", "smiles": "CC1(C)C2CC=C(CO)C1C2"}, {"compound_id": 3215622, "pref_name": "PROPICONAZOLE", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3", "smiles": "CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl"}, {"compound_id": 3201383, "pref_name": "4-TRANS-HYDROXY-GLIPIZIDE", "inchikey": "WPQWQJBFAJEUHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N5O5S/c1-14-12-24-19(13-23-14)20(28)22-11-10-15-2-8-18(9-3-15)32(30,31)26-21(29)25-16-4-6-17(27)7-5-16/h2-3,8-9,12-13,16-17,27H,4-7,10-11H2,1H3,(H,22,28)(H2,25,26,29)", "smiles": "Cc1cnc(cn1)C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCC(CC1)O)O)O"}, {"compound_id": 3205462, "pref_name": "TERT-BUTYL PERNEODECANOATE", "inchikey": "NMOALOSNPWTWRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O3/c1-13(2,3)11-9-7-8-10-12(15)16-17-14(4,5)6/h7-11H2,1-6H3", "smiles": "CC(C)(C)CCCCCC(=O)OOC(C)(C)C"}, {"compound_id": 2124558, "pref_name": "MASOPROCOL", "inchikey": "HCZKYJDFEPMADG-TXEJJXNPSA-N", "inchi": "InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+", "smiles": "C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1"}, {"compound_id": 3438326, "pref_name": "4-FLUORO-N'-(3-P-TOLYLALLYLIDENE)BENZOHYDRAZIDE", "inchikey": "QCZAOCPBMPQBRN-JJVAODBKSA-N", "inchi": "InChI=1S/C17H15FN2O/c1-13-4-6-14(7-5-13)3-2-12-19-20-17(21)15-8-10-16(18)11-9-15/h2-12H,1H3,(H,20,21)/b3-2+,19-12+", "smiles": "Cc1ccc(\\C=C\\C=N\\NC(=O)c2ccc(F)cc2)cc1"}, {"compound_id": 3203478, "pref_name": "2-METHOXYESTRONE-3-GLUCURONIDE", "inchikey": "NZTHZDNDYACBSX-FJNWEKAQSA-N", "inchi": "InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1", "smiles": "COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O"}, {"compound_id": 3450191, "pref_name": "(S)-1-(1-PHENYLETHYL)-3-P-TOLYLUREA ", "inchikey": "WUGZOMQSZFLEKI-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H18N2O/c1-12-8-10-15(11-9-12)18-16(19)17-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H2,17,18,19)/t13-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccc(C)cc1)c2ccccc2"}, {"compound_id": 3198492, "pref_name": "OCTADECYL HEPTANOATE", "inchikey": "ABTZKZVAJTXGNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27-25(26)23-21-8-6-4-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCCCCC"}, {"compound_id": 3223408, "pref_name": "2-QUINOLINECARBOXYLIC ACID", "inchikey": "LOAUVZALPPNFOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)", "smiles": "C1=CC=C2C(=C1)C=CC(=N2)C(=O)O"}, {"compound_id": 2122832, "pref_name": "ACALABRUTINIB", "inchikey": "WDENQIQQYWYTPO-IBGZPJMESA-N", "inchi": "InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1", "smiles": "CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12"}, {"compound_id": 3207354, "pref_name": "DIAMPROMIDE", "inchikey": "RXTHKWVSXOIHJS-GOSISDBHSA-N", "inchi": 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3444204, "pref_name": "(S-CIS)-ANTI-N(1)-SALICYLIDENE-N(2)-T(3)-METHYL-R(2),C(6)-DI-2'-PHENYLPIPERIDIN-4-ONEAZINE", "inchikey": "XQUVCAXHASCBDF-JZOYLDNOSA-N", "inchi": "InChI=1S/C25H25N3O/c1-18-22(28-26-17-21-14-8-9-15-24(21)29)16-23(19-10-4-2-5-11-19)27-25(18)20-12-6-3-7-13-20/h2-15,17-18,23,25,27,29H,16H2,1H3/b26-17+,28-22+", "smiles": "CC1C(NC(C/C/1=N\\N=C\\c2ccccc2O)c3ccccc3)c4ccccc4"}, {"compound_id": 3447322, "pref_name": "4''-EPI-(METHYLAMINO)-4''-DEOXYAVERMECTIN B1A BENZOATE", "inchikey": "GCKZANITAMOIAR-LAVXDHBYSA-N", "inchi": "InChI=1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31+,32-,34+,35-,36-,37+,38-,39+,40-,41-,42+,43-,44+,45-,46+,48+,49+;/m0./s1", "smiles": "CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@@H]5C[C@@H](OC)[C@@H](NC)[C@@H](C)O5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C.OC(=O)c8ccccc8"}, {"compound_id": 3212623, "pref_name": "1H-BENZ[F]INDENE-1,3(2H)-DIONE, 5,8-DIBROMO-2-(3-HYDROXY-2-QUINOLINYL)-", "inchikey": "FPBQUHACHGFYSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H11Br2NO3/c23-15-5-6-16(24)12-9-14-13(8-11(12)15)21(27)19(22(14)28)20-18(26)7-10-3-1-2-4-17(10)25-20/h1-9,19,26H", "smiles": "Oc1c(nc2ccccc2c1)C1C(=O)c2cc3c(Br)ccc(Br)c3cc2C1=O"}, {"compound_id": 3197350, "pref_name": "1-PIPERIDINEETHANOL, 4,4'-(1,3-PROPANEDIYL)BIS-", "inchikey": "VSSGEWPIFHKREK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34N2O2/c20-14-12-18-8-4-16(5-9-18)2-1-3-17-6-10-19(11-7-17)13-15-21/h16-17,20-21H,1-15H2", "smiles": "OCCN1CCC(CCCC2CCN(CCO)CC2)CC1"}, {"compound_id": 3253338, "pref_name": "9,10-EPOXYSTEARIC ACID", "inchikey": "IMYZYCNQZDBZBQ-UHFFFAOYSA-N", 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"InChI=1/C19H16N2/c20-13-5-11-19(12-6-14-21)17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10H,5-6,11-12H2", "smiles": "N#CCCC1(C=2C=CC=CC2C=3C=CC=CC31)CCC#N"}, {"compound_id": 3253481, "pref_name": "MEGLITINIDE", "inchikey": "SWLAMJPTOQZTAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClNO4/c1-23-15-7-6-13(18)10-14(15)16(20)19-9-8-11-2-4-12(5-3-11)17(21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22)", "smiles": "COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)C(O)=O"}, {"compound_id": 3232858, "pref_name": "DODEC-11-ENENITRILE", "inchikey": "JCXSQWLYMCCGSN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H21N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2H,1,3-11H2", "smiles": "N#CCCCCCCCCCC=C"}, {"compound_id": 3426560, "pref_name": "OXOTREMORINE", "inchikey": "RSDOPYMFZBJHRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2", "smiles": "O=C1CCCN1CC#CCN2CCCC2"}, {"compound_id": 3437470, "pref_name": "4-[4-(3,5-DIMETHYL-PIPERIDIN-1-YL)-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZINE-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "HZBTYIAZQDNTLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23F3N8O/c1-15-9-16(2)13-37(12-15)24-34-23(33-18-8-7-17(11-30)20(10-18)26(27,28)29)35-25(36-24)38-22-19-5-3-4-6-21(19)31-14-32-22/h3-8,10,14-16H,9,12-13H2,1-2H3,(H,33,34,35,36)", "smiles": "CC1CC(C)CN(C1)c2nc(Nc3ccc(C#N)c(c3)C(F)(F)F)nc(Oc4ncnc5ccccc45)n2"}, {"compound_id": 3427162, "pref_name": "1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-5-METHYL-1H-BENZO[D]IMIDAZOLE-7-CARBOXYLIC ACID ", "inchikey": "YGGJZWHGXRDADC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N6O2/c1-3-4-9-24-28-23-15-17(2)14-22(27(34)35)25(23)33(24)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)26-29-31-32-30-26/h5-8,10-15H,3-4,9,16H2,1-2H3,(H,34,35)(H,29,30,31,32)", "smiles": "CCCCc1nc2cc(C)cc(C(=O)O)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3428087, "pref_name": "2-{4-[4-AMINO-5-(3-METHOXY-PHENYL)-PYRROLO[2,3-D]PYRIMIDIN-7-YL]-PHENYL}-ETHANOL ", "inchikey": "PRDZKYMHQSMGSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4O2/c1-27-17-4-2-3-15(11-17)18-12-25(21-19(18)20(22)23-13-24-21)16-7-5-14(6-8-16)9-10-26/h2-8,11-13,26H,9-10H2,1H3,(H2,22,23,24)", "smiles": "COc1cccc(c1)c2cn(c3ccc(CCO)cc3)c4ncnc(N)c24"}, {"compound_id": 3249917, "pref_name": "4-ISOPROPYL-9H-THIOXANTHEN-9-ONE", "inchikey": "IKVYHNPVKUNCJM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14OS/c1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13/h3-10H,1-2H3", "smiles": "O=C1C=2C=CC=CC2SC=3C1=CC=CC3C(C)C"}, {"compound_id": 3246133, "pref_name": "2,11,20,29,37,38,39,40-OCTAZANONACYCLO[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]TETRACONTA-1(36),2,4,6,8,10,12,14,16,18,21,23,25,27,30,32,34-HEPTADECAENE", "inchikey": "WWAHFHFLCAILEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H16N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H", "smiles": "C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)NC6=C7C=CC=CC7=C(N6)NC8=C9C=CC=CC9=C(N8)N=C2N3"}, {"compound_id": 3200568, "pref_name": "3,4,5-TRICHLOROBIPHENYL", "inchikey": "BSFZSQRJGZHMMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7H", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=CC=CC=C1"}, {"compound_id": 3236850, "pref_name": "1-CHLORO-N-[4,5-DICHLORO-2-(2,4-DICHLOROPHENOXY)PHENYL]METHANESULFONAMIDE", "inchikey": "SSDAVCCIXBPIFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl5NO3S/c14-6-23(20,21)19-11-4-8(16)9(17)5-13(11)22-12-2-1-7(15)3-10(12)18/h1-5,19H,6H2", "smiles": "ClCS(=O)(=O)Nc1cc(Cl)c(Cl)cc1Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3259854, "pref_name": "ETHANEDIOIC ACID, LEAD(2+) SALT (1:1)", "inchikey": "FCHAMWMIYDDXFS-UHFFFAOYSA-L", "inchi": "InChI=1S/C2H2O4.Pb/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2", "smiles": "[Pb++].[O-]C(=O)C([O-])=O"}, {"compound_id": 3227936, "pref_name": "P-METHOXYBENZENESULPHONYL HYDRAZIDE", "inchikey": "UIWFWZLAICURGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O3S/c1-12-6-2-4-7(5-3-6)13(10,11)9-8/h2-5,9H,8H2,1H3", "smiles": "COc1ccc(cc1)S(=O)(=O)NN"}, {"compound_id": 3428028, "pref_name": "3-(3,4,6,7,12,12A-HEXAHYDRO-1H-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOL-2-YL)-N-(2-NITRO-PHENYL)-PROPIONAMIDE", "inchikey": "QXYZVNBLMDBTOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O3/c29-23(25-20-7-3-4-8-22(20)28(30)31)9-10-26-11-12-27-15-21-18(13-16(27)14-26)17-5-1-2-6-19(17)24-21/h1-8,16,24H,9-15H2,(H,25,29)", "smiles": "[O-][N+](=O)c1ccccc1NC(=O)CCN2CCN3Cc4[nH]c5ccccc5c4CC3C2"}, {"compound_id": 3252878, "pref_name": "2-ETHOXYCYCLOHEX-2-EN-1-ONE", "inchikey": "PJLUWPNLDKJSCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-2-10-8-6-4-3-5-7(8)9/h6H,2-5H2,1H3", "smiles": "CCOC1=CCCCC1=O"}, {"compound_id": 3215619, "pref_name": "4-BROMO-2-FLUOROTOLUENE", "inchikey": "YZFVUQSAJMLFOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6BrF/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3", "smiles": "FC1=CC(Br)=CC=C1C"}, {"compound_id": 2132164, "pref_name": "CITRIC ACID", "inchikey": "KRKNYBCHXYNGOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3429511, "pref_name": "(S)-2-(5-(3-(4-(4-ISOPROPOXYTHIAZOL-2-YL)-2-PROPYLPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "DABDLIFECGXQNC-NRFANRHFSA-N", "inchi": "InChI=1S/C29H35NO5S/c1-4-6-22-15-23(29-30-27(18-36-29)35-19(2)3)9-12-26(22)34-14-5-13-33-24-10-11-25-20(16-24)7-8-21(25)17-28(31)32/h9-12,15-16,18-19,21H,4-8,13-14,17H2,1-3H3,(H,31,32)/t21-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(OC(C)C)cs4"}, {"compound_id": 3437307, "pref_name": "6,6-DICYCLOHEXYL-3-METHOXY-3-(4-(METHYLTHIO)PHENYL)-3,6-DIHYDRO-2H-PYRAN", "inchikey": "BLOVOANZLUHAEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36O2S/c1-26-24(20-13-15-23(28-2)16-14-20)17-18-25(27-19-24,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h13-18,21-22H,3-12,19H2,1-2H3", "smiles": "COC1(COC(C=C1)(C2CCCCC2)C3CCCCC3)c4ccc(SC)cc4"}, {"compound_id": 2318690, "pref_name": "CEFTAROLINE FOSAMIL ACETATE", "inchikey": "KRWPPVCZNGQQHZ-IINIBMQSSA-N", "inchi": "InChI=1S/C22H21N8O8PS4.C2H4O2.H2O/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10;1-2(3)4;/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37);1H3,(H,3,4);1H2/b26-13-;;/t14-,19-;;/m1../s1", "smiles": "CC(=O)O.CCO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1.O"}, {"compound_id": 3453383, "pref_name": "1-(3-(4-ETHYLPHENOXY)PROPYL)-1H-IMIDAZOLE", "inchikey": "DUJSJXQAPZMABU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O/c1-2-13-4-6-14(7-5-13)17-11-3-9-16-10-8-15-12-16/h4-8,10,12H,2-3,9,11H2,1H3", "smiles": "CCc1ccc(OCCCn2ccnc2)cc1"}, {"compound_id": 3451133, "pref_name": "3-ACRIDIN-9-YLMETHYL-5-(4-CHLORO-BENZYLIDENE)-THIAZOLIDINE-2,4-DIONE", "inchikey": "IOBXHPRLSBXUOK-XKZIYDEJSA-N", "inchi": "InChI=1S/C24H15ClN2O2S/c25-16-11-9-15(10-12-16)13-22-23(28)27(24(29)30-22)14-19-17-5-1-3-7-20(17)26-21-8-4-2-6-18(19)21/h1-13H,14H2/b22-13-", "smiles": "Clc1ccc(\\C=C\\2/SC(=O)N(Cc3c4ccccc4nc5ccccc35)C2=O)cc1"}, {"compound_id": 3257533, "pref_name": "BUTYLIDYNETRIMETHANOL", "inchikey": "SZSSMFVYZRQGIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O3/c1-2-3-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3", "smiles": "CCCC(CO)(CO)CO"}, {"compound_id": 3246473, "pref_name": "ACETAMIDE, N-[3-(ETHYLAMINO)-4-METHOXYPHENYL]-", "inchikey": "XTKBLPKQFBQFTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O2/c1-4-12-10-7-9(13-8(2)14)5-6-11(10)15-3/h5-7,12H,4H2,1-3H3,(H,13,14)", "smiles": "CCNc1cc(NC(=O)C)ccc1OC"}, {"compound_id": 3457211, "pref_name": "(2S,3S)-ETHYL 2-(3-(2,4-DICHLOROPHENYL)ACRYLAMIDO)-3-METHYLPENTANOATE", "inchikey": "SKFUADZAAQFHGQ-WJLVXLOQSA-N", "inchi": "InChI=1S/C17H21Cl2NO3/c1-4-11(3)16(17(22)23-5-2)20-15(21)9-7-12-6-8-13(18)10-14(12)19/h6-11,16H,4-5H2,1-3H3,(H,20,21)/b9-7+/t11-,16-/m0/s1", "smiles": "CCOC(=O)[C@@H](NC(=O)\\C=C\\c1ccc(Cl)cc1Cl)[C@@H](C)CC"}, {"compound_id": 3252098, "pref_name": "C.I. DISPERSE RED 86", "inchikey": "BXIGAWRFDMDLTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O5S/c1-12-7-9-13(10-8-12)30(27,28)24-16-11-17(29-2)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26/h3-11,24H,23H2,1-2H3", "smiles": "COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2C(=O)c3ccccc3C(=O)c2c1N"}, {"compound_id": 3224361, "pref_name": "5-CHLORO-N-[(1-ETHYL-2-PYRROLIDINYL)METHYL]-4-HYDROXY-2-METHOXYBENZAMIDE MONOHYDROCHLORIDE", "inchikey": "FHUKMJGACMEEKS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21ClN2O3.ClH/c1-3-18-6-4-5-10(18)9-17-15(20)11-7-12(16)13(19)8-14(11)21-2;/h7-8,10,19H,3-6,9H2,1-2H3,(H,17,20);1H", "smiles": "Cl.O=C(NCC1N(CC)CCC1)C2=CC(Cl)=C(O)C=C2OC"}, {"compound_id": 2126530, "pref_name": "EBSELEN", "inchikey": "DYEFUKCXAQOFHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H", "smiles": "O=c1c2ccccc2[se]n1-c1ccccc1"}, {"compound_id": 3445848, "pref_name": "1-(2-BROMOPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)UREA", "inchikey": "RJRFWJXHRKQCHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BrN3OS/c19-13-7-3-4-8-14(13)20-17(23)22-18-21-16-12-6-2-1-5-11(12)9-10-15(16)24-18/h1-10H,(H2,20,21,22,23)", "smiles": "Brc1ccccc1NC(=O)Nc2nc3c(ccc4ccccc34)s2"}, {"compound_id": 3242090, "pref_name": "5-TERT-BUTYL-M-XYLENE", "inchikey": "FZSPYHREEHYLCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18/c1-9-6-10(2)8-11(7-9)12(3,4)5/h6-8H,1-5H3", "smiles": "Cc1cc(C)cc(c1)C(C)(C)C"}, {"compound_id": 3261551, "pref_name": "3-[[[4-[[4-(ACETYLMETHYLAMINO)PHENYL]AZO]-1-HYDROXY-2-NAPHTHYL]CARBONYL]AMINO]-4-(METHYLOCTADECYLAMINO)BENZOIC ACID", "inchikey": "XEVFABNMFLLLDA-UHFFFAOYSA-N", "inchi": "InChI=1/C46H61N5O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30-51(3)43-29-24-35(46(55)56)31-42(43)48-45(54)40-32-41(38-22-19-20-23-39(38)44(40)53)50-49-37-27-25-36(26-28-37)47-33-34(2)52/h19-20,22-29,31-32,47,53H,4-18,21,30,33H2,1-3H3,(H,48,54)(H,55,56)", "smiles": "O=C(O)C1=CC=C(C(=C1)NC(=O)C=2C=C(N=NC3=CC=C(C=C3)NCC(=O)C)C=4C=CC=CC4C2O)N(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3205547, "pref_name": "2,3',4',5'-TETRACHLOROBIPHENYL", "inchikey": "QILUYCYPNYWMIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-9-4-2-1-3-8(9)7-5-10(14)12(16)11(15)6-7/h1-6H", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C=CC=C1"}, {"compound_id": 3436812, "pref_name": "4-[2-(1H-INDOL-3-YL)ETHYL]-5-(4-METHYLBENZYL)-2-{[4-(4-METHOXYPHENYLMETHYLIDENAMINO)-5-SULFANYL-4H-1,2,4-TRIAZOL-3-YL]METHYL}-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "GZGPSNOMELCBTG-DPNNOFEESA-N", "inchi": "InChI=1S/C31H30N8O2S/c1-21-7-9-22(10-8-21)17-28-36-38(31(40)37(28)16-15-24-19-32-27-6-4-3-5-26(24)27)20-29-34-35-30(42)39(29)33-18-23-11-13-25(41-2)14-12-23/h3-14,18-19,32H,15-17,20H2,1-2H3,(H,35,42)/b33-18+", "smiles": "COc1ccc(\\C=N\\n2c(S)nnc2CN3N=C(Cc4ccc(C)cc4)N(CCc5c[nH]c6ccccc56)C3=O)cc1"}, {"compound_id": 3206787, "pref_name": "1,6-DIHYDRO-2-HYDROXY-1-METHYL-6-OXONICOTINONITRILE", "inchikey": "FBRWJWNNKZXTPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O2/c1-9-6(10)3-2-5(4-8)7(9)11/h2-3,11H,1H3", "smiles": "Cn1c(=O)ccc(C#N)c1O"}, {"compound_id": 3258834, "pref_name": "N-ACETYL-L-TYROSINE", "inchikey": "CAHKINHBCWCHCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)", "smiles": "CC(=O)NC(Cc1ccc(O)cc1)C(O)=O"}, {"compound_id": 3239989, "pref_name": "4-(METHYLTHIO)PHENOL", "inchikey": "QASBCTGZKABPKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3", "smiles": "CSc1ccc(O)cc1"}, {"compound_id": 3459268, "pref_name": "12-(1-ALLYL-6-METHOXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,4-DIHYDRO-1H-BENZO[B]XANTHENE-1,6,11(2H,12H)-TRIONE", "inchikey": "PTFSTAPDIVWNLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H23NO6/c1-3-13-31-21-12-11-17(36-2)14-16(21)15-20(30(31)35)24-25-22(32)9-6-10-23(25)37-29-26(24)27(33)18-7-4-5-8-19(18)28(29)34/h3-5,7-8,11-12,14-15,24H,1,6,9-10,13H2,2H3", "smiles": "COc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C4=C(CCCC4=O)OC5=C3C(=O)c6ccccc6C5=O"}, {"compound_id": 3239886, "pref_name": "(5Z)-5-BENZYLIDENEIMIDAZOLIDINE-2,4-DIONE", "inchikey": "UDTSPKADQGPZFS-VURMDHGXSA-N", "inchi": "InChI=1S/C10H8N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)/b8-6-", "smiles": "O=C1NC(=O)C(N1)=Cc1ccccc1"}, {"compound_id": 3235172, "pref_name": "1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXO-5-[(P-TOLYL)AZO]NICOTINONITRILE", "inchikey": "GQTIFDAKWBGUAT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12N4O2/c1-8-3-5-10(6-4-8)17-18-12-9(2)11(7-15)13(19)16-14(12)20/h3-6H,1-2H3,(H2,16,19,20)", "smiles": "N#CC=1C(=O)NC(O)=C(N=NC2=CC=C(C=C2)C)C1C"}, {"compound_id": 3426948, "pref_name": "ISOPROTHIOLANE", "inchikey": "UFHLMYOGRXOCSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C"}, {"compound_id": 3255516, "pref_name": "BENZOIC ACID, 4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)AMINO]-", "inchikey": "FSQRTGQUTVRMNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N2O4/c22-15-9-10-16(23-12-7-5-11(6-8-12)21(26)27)18-17(15)19(24)13-3-1-2-4-14(13)20(18)25/h1-10,23H,22H2,(H,26,27)", "smiles": "Nc1ccc(Nc2ccc(cc2)C(=O)O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3237114, "pref_name": "TETRAPROPYL ORTHOSILICATE", "inchikey": "ZQZCOBSUOFHDEE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H28O4Si/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-12H2,1-4H3", "smiles": "O(CCC)[Si](OCCC)(OCCC)OCCC"}, {"compound_id": 3431990, "pref_name": "3-(PHENYLTHIOMETHYL)-N4,N5-DIPROPYLISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "CGVOLAFPMOESFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O3S/c1-3-10-19-17(22)15-14(12-25-13-8-6-5-7-9-13)21-24-16(15)18(23)20-11-4-2/h5-9H,3-4,10-12H2,1-2H3,(H,19,22)(H,20,23)", "smiles": "CCCNC(=O)c1onc(CSc2ccccc2)c1C(=O)NCCC"}, {"compound_id": 3230002, "pref_name": "N-(3-CARBOXY-2-SULFOPROPANOYL)-N-OCTADECYLASPARTIC ACID", "inchikey": "MGOSHXOKQRAOJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(26(33)34)19-23(28)29)25(32)22(20-24(30)31)38(35,36)37/h21-22H,2-20H2,1H3,(H,28,29)(H,30,31)(H,33,34)(H,35,36,37)", "smiles": "[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCCCCCCCCN(C(CC([O-])=O)C([O-])=O)C(=O)C(CC([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3259297, "pref_name": "2-BUTANONE, 4-HYDROXY-", "inchikey": "LVSQXDHWDCMMRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3", "smiles": "CC(=O)CCO"}, {"compound_id": 3258661, "pref_name": "OCHRATOXIN A", "inchikey": "RWQKHEORZBHNRI-BMIGLBTASA-N", "inchi": "InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1", "smiles": "C[C@@H]1Cc2c(Cl)cc(C(O)=N[C@@H](Cc3ccccc3)C(O)=O)c(O)c2C(=O)O1"}, {"compound_id": 3248775, "pref_name": "4-AMINO-2-CHLORO-5-HYDROXY-N-METHYLBENZENESULPHONAMIDE", "inchikey": "HXERBYOQACRHEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9ClN2O3S/c1-10-14(12,13)7-3-6(11)5(9)2-4(7)8/h2-3,10-11H,9H2,1H3", "smiles": "CNS(=O)(=O)c1c(Cl)cc(N)c(O)c1"}, {"compound_id": 3195802, "pref_name": "ZAMIFENACIN", "inchikey": "BDNFQGRSKSQXRI-XMMPIXPASA-N", "inchi": "InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2/t24-/m1/s1", "smiles": "C1CC(CN(C1)CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=CC=C4)C5=CC=CC=C5"}, {"compound_id": 3233429, "pref_name": "4-[(P-AMINOPHENYL)AZO]-M-CRESOL", "inchikey": "DBCJYQPYIOLAEU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13N3O/c1-9-8-12(17)6-7-13(9)16-15-11-4-2-10(14)3-5-11/h2-8,17H,14H2,1H3", "smiles": "OC1=CC=C(N=NC2=CC=C(N)C=C2)C(=C1)C"}, {"compound_id": 3222438, "pref_name": "AMINES, TALLOW, 7+4 EO (R=H)", "inchikey": "XDESWNHTOYMKOB-UHFFFAOYSA-N", "smiles": "OCCOCCOCCOCCNCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3254860, "pref_name": "SODIUM 2,3-DICHLORO-2-METHYLPROPIONATE", "inchikey": "WESJNFANGQJVKA-UHFFFAOYSA-M", "inchi": "InChI=1/C4H6Cl2O2.Na/c1-4(6,2-5)3(7)8;/h2H2,1H3,(H,7,8);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C(Cl)(C)CCl"}, {"compound_id": 3446971, "pref_name": "5-(2-CHLOROPHENYL)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "AKCRXJLXQXIAPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5ClN2OS/c9-6-4-2-1-3-5(6)7-10-11-8(13)12-7/h1-4H,(H,11,13)", "smiles": "Sc1oc(nn1)c2ccccc2Cl"}, {"compound_id": 3251318, "pref_name": "9H-FLUOREN-3-AMINE, 7-CHLORO-N,N-DIETHYL-6-METHYL-", "inchikey": "HJJJOCOYMMBYNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN/c1-4-20(5-2)15-7-6-13-9-14-10-18(19)12(3)8-16(14)17(13)11-15/h6-8,10-11H,4-5,9H2,1-3H3", "smiles": "CCN(CC)c1cc2c(Cc3cc(Cl)c(C)cc23)cc1"}, {"compound_id": 3444107, "pref_name": "CIS-(E)-2-(3-(2,4-DICHLOROPHENOXY)-2-(4-(N,N-DIMETHYL)PHENYL)-4-OXOAZETIDIN-1-YL)-5-(2-(5-CHLORO-3-METHYL-1-PHENYL-1HPYRAZOL-4-YL)VINYL)-6,7-DIHYDRO-7,7-DIMETHYLBENZO[B]THIOPHENE-3-CARBONITRILE", "inchikey": "GWZFKVCRFDQYIY-MMWHYUMTSA-N", "inchi": "InChI=1S/C40H34Cl3N5O2S/c1-23-29(37(43)48(45-23)28-9-7-6-8-10-28)17-11-24-19-30-31(22-44)39(51-36(30)40(2,3)21-24)47-34(25-12-15-27(16-13-25)46(4)5)35(38(47)49)50-33-18-14-26(41)20-32(33)42/h6-20,34-35H,21H2,1-5H3/b17-11+/t34-,35+/m1/s1", "smiles": "CN(C)c1ccc(cc1)[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c4sc5c(C=C(CC5(C)C)\\C=C\\c6c(C)nn(c6Cl)c7ccccc7)c4C#N"}, {"compound_id": 3429106, "pref_name": "OROXYLIN A", "inchikey": "LKOJGSWUMISDOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3", "smiles": "COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccccc3"}, {"compound_id": 3458331, "pref_name": "4-(BENZYLOXY)-3-METHYLBENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "KNEMRZPIQXICQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O4/c1-11-15-13(20-10-12-6-3-2-4-7-12)8-5-9-14(15)21-16(11)17(18)19/h2-9H,10H2,1H3,(H,18,19)", "smiles": "Cc1c(oc2cccc(OCc3ccccc3)c12)C(=O)O"}, {"compound_id": 3193703, "pref_name": "2-ETHYLHEXYL 2-(4-CHLORO-2-METHYLPHENOXY)PROPIONATE", "inchikey": "NWTKQOOQEPXMMW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H27ClO3/c1-5-7-8-15(6-2)12-21-18(20)14(4)22-17-10-9-16(19)11-13(17)3/h9-11,14-15H,5-8,12H2,1-4H3", "smiles": "O=C(OCC(CC)CCCC)C(OC1=CC=C(Cl)C=C1C)C"}, {"compound_id": 3208163, "pref_name": "PROPYL ACETOACETATE", "inchikey": "DHGFMVMDBNLMKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-3-4-10-7(9)5-6(2)8/h3-5H2,1-2H3", "smiles": "CCCOC(=O)CC(=O)C"}, {"compound_id": 3198945, "pref_name": "4-METHYLUMBELLIFERONE O-GLUCURONIDE", "inchikey": "ARQXEQLMMNGFDU-JHZZJYKESA-N", "inchi": "InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1", "smiles": "Cc1cc(=O)oc2cc(ccc12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3203648, "pref_name": "4,4,15,15-TETRAETHOXY-3,16-DIOXA-8,9,10,11-TETRATHIA-4,15-DISILAOCTADECANE", "inchikey": "VTHOKNTVYKTUPI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H42O6S4Si2/c1-7-19-29(20-8-2,21-9-3)17-13-15-25-27-28-26-16-14-18-30(22-10-4,23-11-5)24-12-6/h7-18H2,1-6H3", "smiles": "O(CC)[Si](OCC)(OCC)CCCSSSSCCC[Si](OCC)(OCC)OCC"}, {"compound_id": 2125641, "pref_name": "2-METHOXYESTRADIOL", "inchikey": "CQOQDQWUFQDJMK-SSTWWWIQSA-N", "inchi": "InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1", "smiles": "COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12"}, {"compound_id": 3244223, "pref_name": "COLUMBAMINE", "inchikey": "YYFOFDHQVIODOQ-UHFFFAOYSA-O", "inchi": "InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1", "smiles": "COC1=C(O)C=C2C(CC[N+]3=C2C=C2C=CC(OC)=C(OC)C2=C3)=C1"}, {"compound_id": 3226244, "pref_name": "2-CHLOROETHYL MYRISTATE", "inchikey": "MPNMNLLETRXDEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)19-15-14-17/h2-15H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)OCCCl"}, {"compound_id": 3193887, "pref_name": "ALLYL 3-(ACETOXY)BUT-2-ENOATE", "inchikey": "PGVZCPVTJJYDTC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O4/c1-4-5-12-9(11)6-7(2)13-8(3)10/h4,6H,1,5H2,2-3H3", "smiles": "O=C(OCC=C)C=C(OC(=O)C)C"}, {"compound_id": 3460858, "pref_name": "4-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-1-PHENYL-3-P-TOLYL-1H-PYRAZOLE", "inchikey": "IPHBHIBUMZXQBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N4/c1-19-13-15-21(16-14-19)26-24(18-29(28-26)22-9-5-3-6-10-22)25-17-20(2)27-30(25)23-11-7-4-8-12-23/h3-18H,1-2H3", "smiles": "Cc1ccc(cc1)c2nn(cc2c3cc(C)nn3c4ccccc4)c5ccccc5"}, {"compound_id": 3448010, "pref_name": "2,2-DICHLORO-N-(3,4-DICHLOROPHENETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "FQNRASSQPGZQOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17Cl4NO/c1-3-14(9(2)15(14,18)19)13(21)20-7-6-10-4-5-11(16)12(17)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,20,21)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2ccc(Cl)c(Cl)c2"}, {"compound_id": 3249726, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-HYDROXY-5-[[(4-METHYLPHENYL)SULFONYL]AMINO]-", "inchikey": "QVLDIIYDXICVCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO9S3/c1-10-2-4-12(5-3-10)28(20,21)18-15-8-13(29(22,23)24)6-11-7-14(30(25,26)27)9-16(19)17(11)15/h2-9,18-19H,1H3,(H,22,23,24)(H,25,26,27)", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3214430, "pref_name": "1,2,3,4,6,7-HEXABROMODIBENZOFURAN", "inchikey": "YIOFXZCOWPMYPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br6O/c13-4-2-1-3-5-7(15)8(16)9(17)10(18)12(5)19-11(3)6(4)14/h1-2H", "smiles": "BrC1=CC=C2C(OC3=C(Br)C(Br)=C(Br)C(Br)=C23)=C1Br"}, {"compound_id": 3226003, "pref_name": "1-(DICHLOROMETHYL)-3-FLUOROBENZENE", "inchikey": "MVRCPAOYPLZMLB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5Cl2F/c8-7(9)5-2-1-3-6(10)4-5/h1-4,7H", "smiles": "FC1=CC=CC(=C1)C(Cl)Cl"}, {"compound_id": 3460641, "pref_name": "N-(2-(2-ETHYLPHENYLAMINO)-2-OXOETHYL)BENZAMIDE", "inchikey": "NKAOKZQFDBMYRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-2-13-8-6-7-11-15(13)19-16(20)12-18-17(21)14-9-4-3-5-10-14/h3-11H,2,12H2,1H3,(H,18,21)(H,19,20)", "smiles": "CCc1ccccc1NC(=O)CNC(=O)c2ccccc2"}, {"compound_id": 3439104, "pref_name": "3-(2,4-DIMETHOXYPHENYL)-N-[(4-METHYLPHENYL)SULFONYL]-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-CARBOXAMIDE", "inchikey": "PVCUFAGAZFXUAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N3O5S/c1-17-9-12-20(13-10-17)34(30,31)27-25(29)28-16-22(18-7-5-4-6-8-18)24(26-28)21-14-11-19(32-2)15-23(21)33-3/h4-15,22H,16H2,1-3H3,(H,27,29)", "smiles": "COc1ccc(C2=NN(CC2c3ccccc3)C(=O)NS(=O)(=O)c4ccc(C)cc4)c(OC)c1"}, {"compound_id": 3260351, "pref_name": "N-BUTYLCYCLOHEXYLAMINE", "inchikey": "VXXLEXCQCSPKFI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21N/c1-2-3-9-11-10-7-5-4-6-8-10/h10-11H,2-9H2,1H3", "smiles": "N(CCCC)C1CCCCC1"}, {"compound_id": 3235601, "pref_name": "PHENOL, 2(OR 4)-[[BIS(2-HYDROXYETHYL)AMINO]METHYL]-", "inchikey": "HELHBQQQHPNNME-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3/c13-7-5-12(6-8-14)9-10-3-1-2-4-11(10)15/h1-4,13-15H,5-9H2", "smiles": "OCCN(CCO)Cc1c(O)cccc1"}, {"compound_id": 3217546, "pref_name": "6-N-PROPYL-1,3,8-TRICHLORODIBENZOFURAN", "inchikey": "XBUCLYWPIIEAFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl3O/c1-2-3-8-4-9(16)5-11-14-12(18)6-10(17)7-13(14)19-15(8)11/h4-7H,2-3H2,1H3", "smiles": "CCCc1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c21"}, {"compound_id": 3430774, "pref_name": "4-(PYRIDIN-4-YL)-3-(PYRIDIN-4-YLAMINO)-1,2,4-THIADIAZOL-5(4H)-ONE", "inchikey": "PRWCIHOANARZMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N5OS/c18-12-17(10-3-7-14-8-4-10)11(16-19-12)15-9-1-5-13-6-2-9/h1-8H,(H,13,15,16)", "smiles": "O=C1SN=C(Nc2ccncc2)N1c3ccncc3"}, {"compound_id": 3452829, "pref_name": "(2S,3R)-2-({[4-HYDROXY-7-(TRIFLUOROMETHYL)-3-QUINOLYL]CARBONYL}AMINO)-3-METHYL PENTANOIC ACID", "inchikey": "DAFHPZNUFFGPKP-OQPBUACISA-N", "inchi": "InChI=1S/C17H17F3N2O4/c1-3-8(2)13(16(25)26)22-15(24)11-7-21-12-6-9(17(18,19)20)4-5-10(12)14(11)23/h4-8,13H,3H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t8-,13+/m1/s1", "smiles": "CC[C@@H](C)[C@H](NC(=O)c1cnc2cc(ccc2c1O)C(F)(F)F)C(=O)O"}, {"compound_id": 3435069, "pref_name": "N-(3,4-DICHLOROPHENYL)-2-HYDROXYCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "ALVFYCOQTBMLIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Cl2NO3S/c13-9-6-5-8(7-10(9)14)15-19(17,18)12-4-2-1-3-11(12)16/h5-7,11-12,15-16H,1-4H2", "smiles": "OC1CCCCC1S(=O)(=O)Nc2ccc(Cl)c(Cl)c2"}, {"compound_id": 2322371, "pref_name": "BRECANAVIR", "inchikey": "JORVRJNILJXMMG-OLNQLETPSA-N", "inchi": "InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1", "smiles": "Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1"}, {"compound_id": 3235919, "pref_name": "BROPARESTROL", "inchikey": "OQCYTSHIQNPJIC-QURGRASLSA-N", "inchi": "InChI=1S/C22H19Br/c1-2-17-13-15-19(16-14-17)21(18-9-5-3-6-10-18)22(23)20-11-7-4-8-12-20/h3-16H,2H2,1H3/b22-21+", "smiles": "CCc1ccc(cc1)C(=C(Br)/c2ccccc2)c3ccccc3"}, {"compound_id": 3219025, "pref_name": "ANTHRA[9,1,2-CDE]BENZO[RST]PENTAPHENE-5,10-DIONE, 16,17-DIHYDROXY-", "inchikey": "MGYICCKROPVHMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H16O4/c35-25-13-23-15-5-1-3-7-19(15)33(37)21-11-9-17-18-10-12-22-28-24(16-6-2-4-8-20(16)34(22)38)14-26(36)32(30(18)28)31(25)29(17)27(21)23/h1-14,35-36H", "smiles": "Oc1c2c3c(O)cc4c5c(cccc5)C(=O)c5c4c3c(cc5)c3c2c2c(cc3)C(=O)c3c(cccc3)c2c1"}, {"compound_id": 3438145, "pref_name": "5-PHENYL-12-(PYRROLIDIN-1-YL)-3-[(PIPERIDIN-1-YL)METHYL]-1,2,5,6,8,9,10,11,12,12A-DECAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPINE-1,6-DIONE", "inchikey": "LXIBGEMHQZPURS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N6O2/c34-26-23-24-21(31-16-9-10-17-31)13-5-8-18-32(24)27(35)33(20-11-3-1-4-12-20)25(23)28-22(29-26)19-30-14-6-2-7-15-30/h1,3-4,11-12,21,24H,2,5-10,13-19H2,(H,28,29,34)", "smiles": "O=C1NC(=NC2=C1C3C(CCCCN3C(=O)N2c4ccccc4)N5CCCC5)CN6CCCCC6"}, {"compound_id": 3438075, "pref_name": "2-(1-((1-(PYRIDIN-2-YL)ETHYLIDENEAMINO)METHYL)CYCLOHEXYL)ACETIC ACID", "inchikey": "GAAUZBDWBVROSG-QGOAFFKASA-N", "inchi": "InChI=1S/C16H22N2O2/c1-13(14-7-3-6-10-17-14)18-12-16(11-15(19)20)8-4-2-5-9-16/h3,6-7,10H,2,4-5,8-9,11-12H2,1H3,(H,19,20)/b18-13+", "smiles": "C\\C(=N/CC1(CC(=O)O)CCCCC1)\\c2ccccn2"}, {"compound_id": 3234704, "pref_name": "(Z)-HEX-4-EN-1-OL", "inchikey": "VTIODUHBZHNXFP-IHWYPQMZSA-N", "inchi": "InChI=1/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3", "smiles": "OCCCC=CC"}, {"compound_id": 3244425, "pref_name": "ACETAMIDE, N-[3-[[4-(DIETHYLAMINO)-2-METHYLPHENYL]IMINO]-6-OXO-1,4-CYCLOHEXADIEN-1-YL]-", "inchikey": "CHGIHVWOAFUQLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O2/c1-5-22(6-2)16-8-9-17(13(3)11-16)21-15-7-10-19(24)18(12-15)20-14(4)23/h7-12H,5-6H2,1-4H3,(H,20,23)/b21-15-", "smiles": "CCN(CC)C1=CC=C(N=C2C=CC(=O)C(NC(C)=O)=C2)C(C)=C1"}, {"compound_id": 3206180, "pref_name": "3-CHLOROSALICYLIC ACID", "inchikey": "PPINMMULCRBDOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)", "smiles": "OC(=O)c1cccc(Cl)c1O"}, {"compound_id": 3458340, "pref_name": "3-METHYL-4-(2-(PYRROLIDIN-1-YL)ETHOXY)BENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "TXMJXGXQKNPUMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO4/c1-11-14-12(20-10-9-17-7-2-3-8-17)5-4-6-13(14)21-15(11)16(18)19/h4-6H,2-3,7-10H2,1H3,(H,18,19)", "smiles": "Cc1c(oc2cccc(OCCN3CCCC3)c12)C(=O)O"}, {"compound_id": 3436383, "pref_name": "4-(1H-BENZO[D]IMIDAZOL-2-YL)TETRAZOLO[1,5-A]QUINOLINE", "inchikey": "MDJXMWGYJVLKPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N6/c1-4-8-14-10(5-1)9-11(16-19-20-21-22(14)16)15-17-12-6-2-3-7-13(12)18-15/h1-9H,(H,17,18)", "smiles": "c1ccc2c(c1)cc(c3nc4ccccc4[nH]3)c5nnnn25"}, {"compound_id": 3195538, "pref_name": "POLYETHYLENE GLYCOL NONYLPHENYL ETHER SULFATE SODIUM SALT", "inchikey": "BALXAMAFSGBZFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H46O.Na.H2O4S/c1-3-5-7-9-11-13-15-21-27-23-17-19-25-29(27)31-30-26-20-18-24-28(30)22-16-14-12-10-8-6-4-2;;1-5(2,3)4/h17-20,23-26H,3-16,21-22H2,1-2H3;;(H2,1,2,3,4)/q;+1;/p-2", "smiles": "[Na+].CCCCCCCCCc1ccccc1Oc2ccccc2CCCCCCCCC.[O-][S]([O-])(=O)=O"}, {"compound_id": 3210992, "pref_name": "CYTOCHALASIN J", "inchikey": "DMUBZPWTFAPROZ-PYASBWALSA-N", "inchi": "InChI=1S/C28H35NO5/c1-16-9-8-12-20-24(31)18(3)17(2)23-21(15-19-10-6-5-7-11-19)29-26(33)28(20,23)22(30)13-14-27(4,34)25(16)32/h5-8,10-14,16-17,20-24,30-31,34H,3,9,15H2,1-2,4H3,(H,29,33)/b12-8-,14-13-", "smiles": "CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(C=CCC(C)C(=O)C(C)(O)C=CC2O)C(O)C1=C"}, {"compound_id": 3244813, "pref_name": "METHYL GLYOXAL", "inchikey": "AIJULSRZWUXGPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3", "smiles": "CC(=O)C=O"}, {"compound_id": 2321539, "pref_name": "INDOPROFEN", "inchikey": "RJMIEHBSYVWVIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)", "smiles": "CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1"}, {"compound_id": 3224076, "pref_name": "6-(5-CHLORO-1,8-NAPHTHYRIDIN-2-YL)-2,3,6,7-TETRAHYDRO-7-OXO-5H-1,4-DITHIINO[2,3-C]PYRROL-5-YL 4-METHYLPIPERAZINE-1-CARBOXYLATE", "inchikey": "OIAAFSAXPFVVDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20ClN5O3S2/c1-24-6-8-25(9-7-24)20(28)29-19-16-15(30-10-11-31-16)18(27)26(19)14-3-2-12-13(21)4-5-22-17(12)23-14/h2-5,19H,6-11H2,1H3", "smiles": "O=C(OC1C=2SCCSC2C(=O)N1C3=NC4=NC=CC(Cl)=C4C=C3)N5CCN(C)CC5"}, {"compound_id": 3216045, "pref_name": "OXIRANE, 2,2-DIMETHYL-", "inchikey": "GELKGHVAFRCJNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3", "smiles": "CC1(C)CO1"}, {"compound_id": 3449217, "pref_name": "(E)-3-METHYL-2-(NON-2-ENYL)QUINOLIN-4-YL ACETATE", "inchikey": "FMJBLFZRZZAORU-MDZDMXLPSA-N", "inchi": "InChI=1S/C21H27NO2/c1-4-5-6-7-8-9-10-14-19-16(2)21(24-17(3)23)18-13-11-12-15-20(18)22-19/h9-13,15H,4-8,14H2,1-3H3/b10-9+", "smiles": "CCCCCC\\C=C\\Cc1nc2ccccc2c(OC(=O)C)c1C"}, {"compound_id": 3212174, "pref_name": "ACETAMIDE, N-[5-(DIETHYLAMINO)-2-[(2-IODO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]-", "inchikey": "LZPFRHJGJWYXNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21IN6O6/c1-5-24(6-2)16-9-14(21-11(3)27)15(10-18(16)32-4)22-23-19-13(20)7-12(25(28)29)8-17(19)26(30)31/h7-10H,5-6H2,1-4H3,(H,21,27)/b23-22+", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(I)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3207108, "pref_name": "N2-(2-BROMOPROPIONYL)-DL-ASPARAGINE", "inchikey": "UPOMSAYUXMKAOY-BKLSDQPFSA-N", "inchi": "InChI=1/C7H11BrN2O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2H2,1H3,(H2,9,11)(H,10,12)(H,13,14)", "smiles": "O=C(O)C(NC(=O)C(Br)C)CC(=O)N"}, {"compound_id": 3199179, "pref_name": "3,3,4,4-TETRAFLUORO-4-IODO-1-BUTENE", "inchikey": "OUJSWWHXKJQNMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3F4I/c1-2-3(5,6)4(7,8)9/h2H,1H2", "smiles": "FC(F)(I)C(F)(F)C=C"}, {"compound_id": 3239465, "pref_name": "2-(4-METHYLTHIAZOL-5-YL)ETHYL VALERATE", "inchikey": "YCFURYOJKUTCOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2S/c1-3-4-5-11(13)14-7-6-10-9(2)12-8-15-10/h8H,3-7H2,1-2H3", "smiles": "CCCCC(=O)OCCc1c(C)ncs1"}, {"compound_id": 3458557, "pref_name": "6-(3,5-DICHLOROPHENYLTHIO)-5-ETHYL-1-(2-HYDROXYETHOXY)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "PAWCOIPVVNSPFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Cl2N2O4S/c1-2-11-12(20)17-14(21)18(22-4-3-19)13(11)23-10-6-8(15)5-9(16)7-10/h5-7,19H,2-4H2,1H3,(H,17,20,21)", "smiles": "CCC1=C(Sc2cc(Cl)cc(Cl)c2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3256889, "pref_name": "6-(4-SULFOPHENYL)OCTANOIC ACID", "inchikey": "KNDYNZDDQSJMQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O5S/c1-2-11(5-3-4-6-14(15)16)12-7-9-13(10-8-12)20(17,18)19/h7-11H,2-6H2,1H3,(H,15,16)(H,17,18,19)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CC)CCCCC(=O)O"}, {"compound_id": 3429273, "pref_name": "2-(2-BROMO-N-METHYL-2-NAPHTHAMIDO)BENZOIC ACID ", "inchikey": "BZTPIBLYAWWYLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14BrNO3/c1-21(17-5-3-2-4-16(17)19(23)24)18(22)14-7-6-13-11-15(20)9-8-12(13)10-14/h2-11H,1H3,(H,23,24)", "smiles": "CN(C(=O)c1ccc2cc(Br)ccc2c1)c3ccccc3C(=O)O"}, {"compound_id": 3204222, "pref_name": "3,4'-DICHLOROPROPIOPHENONE", "inchikey": "AYFJBHFMQODYBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2O/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2", "smiles": "ClCCC(=O)c1ccc(Cl)cc1"}, {"compound_id": 2124597, "pref_name": "MESALAMINE", "inchikey": "KBOPZPXVLCULAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)", "smiles": "Nc1ccc(O)c(C(=O)O)c1"}, {"compound_id": 3427107, "pref_name": "10Z-3,4,4',5-TETRAMETHOXYSTILBENE ", "inchikey": "GGFQQRXTLIJXNY-WAYWQWQTSA-N", "inchi": "InChI=1S/C18H20O4/c1-19-15-9-7-13(8-10-15)5-6-14-11-16(20-2)18(22-4)17(12-14)21-3/h5-12H,1-4H3/b6-5-", "smiles": "COc1ccc(\\C=C/c2cc(OC)c(OC)c(OC)c2)cc1"}, {"compound_id": 3212583, "pref_name": "BENZ(A)ANTHRACENE, 3-METHYL-", "inchikey": "VYZKVUIQCRWXJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14/c1-13-6-9-18-16(10-13)7-8-17-11-14-4-2-3-5-15(14)12-19(17)18/h2-12H,1H3", "smiles": "CC1=CC2=C(C=C1)C1=CC3=CC=CC=C3C=C1C=C2;Cc1ccc2c(ccc3cc4ccccc4cc23)c1"}, {"compound_id": 3436453, "pref_name": "5,7,8-TRIHYDROXY-2-(2-HYDROXYPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "DIJLMQKOVNSDRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c16-8-4-2-1-3-7(8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H", "smiles": "Oc1cc(O)c2C(=O)C=C(Oc2c1O)c3ccccc3O"}, {"compound_id": 3198138, "pref_name": "4-PYRIMIDINECARBOXYLIC ACID, 2-AMINO-5-CHLORO-", "inchikey": "PDLZOTZLGNZOFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClN3O2/c6-2-1-8-5(7)9-3(2)4(10)11/h1H,(H,10,11)(H2,7,8,9)", "smiles": "Nc1nc(C(=O)O)c(Cl)cn1"}, {"compound_id": 3217663, "pref_name": "3-HYDROXY-N,N-DIMETHYLPYRIDINE-2-CARBOXAMIDE", "inchikey": "KNPSJINBUZCDRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-10(2)8(12)7-6(11)4-3-5-9-7/h3-5,11H,1-2H3", "smiles": "CN(C)C(=O)c1ncccc1O"}, {"compound_id": 3234042, "pref_name": "CYCLOHEXYL HYDROPEROXIDE", "inchikey": "FGGJBCRKSVGDPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c7-8-6-4-2-1-3-5-6/h6-7H,1-5H2", "smiles": "OOC1CCCCC1"}, {"compound_id": 3211062, "pref_name": "RANITIDINE MET 15 -571", "inchikey": "BJFAKEVJKWBWSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31ClN4O12S2/c1-21-13(8-23(29)30)22-6-7-37-10-12-5-4-11(34-12)9-24(2,3,20)18-16(36-38(31,32)33)14(25)15(26)17(35-18)19(27)28/h4-5,8,14-18,21-22,25-26H,6-7,9-10H2,1-3H3,(H,27,28)(H,31,32,33)", "smiles": "S(Cc1oc(CN(C2C(C(C(C(O2)C(O)=O)O)O)OS(=O)(O)=O)(C)(Cl)C)cc1)CCNC(NC)=CN(=O)=O"}, {"compound_id": 3460204, "pref_name": "7-(4-CYCLOHEPTYLAMINOMETHYL-[1,2,3]TRIAZOL-1-YL)-1-CYCLOPROPYL-6-FLUORO-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "VHMBIGLCHQOBEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26FN5O3/c24-19-9-17-20(28(16-7-8-16)13-18(22(17)30)23(31)32)10-21(19)29-12-15(26-27-29)11-25-14-5-3-1-2-4-6-14/h9-10,12-14,16,25H,1-8,11H2,(H,31,32)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(CNC5CCCCCC5)nn4"}, {"compound_id": 3256458, "pref_name": "4,6-DISULPHOISOPHTHALIC ACID", "inchikey": "QZVPBBKGFDYOJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O10S2/c9-7(10)3-1-4(8(11)12)6(20(16,17)18)2-5(3)19(13,14)15/h1-2H,(H,9,10)(H,11,12)(H,13,14,15)(H,16,17,18)", "smiles": "OC(=O)c1cc(C(=O)O)c(cc1S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3227808, "pref_name": "L-CYSTEINYL CARBAMATE", "inchikey": "WXXWDGOWESILMN-REOHCLBHSA-N", "inchi": "InChI=1/C4H8N2O3S/c5-2(1-10)3(7)9-4(6)8/h2,10H,1,5H2,(H2,6,8)", "smiles": "O=C(OC(=O)C(N)CS)N"}, {"compound_id": 3430166, "pref_name": "2-(2-(4-BUTYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-CHLOROPHENYL)ACETAMIDE", "inchikey": "PLNFWTRWGYDJAP-LVWGJNHUSA-N", "inchi": "InChI=1S/C22H24ClN3OS/c1-3-4-5-16-6-10-19(11-7-16)25-22-26(2)20(15-28-22)14-21(27)24-18-12-8-17(23)9-13-18/h6-13,15H,3-5,14H2,1-2H3,(H,24,27)/b25-22-", "smiles": "CCCCc1ccc(cc1)\\N=C\\2/SC=C(CC(=O)Nc3ccc(Cl)cc3)N2C"}, {"compound_id": 3221102, "pref_name": "SITOFIBRATE", "inchikey": "AKGJIVJDHCUPMI-BDTJSYDRSA-N", "inchi": "InChI=1S/C39H59ClO3/c1-9-27(25(2)3)11-10-26(4)33-18-19-34-32-17-12-28-24-31(20-22-38(28,7)35(32)21-23-39(33,34)8)42-36(41)37(5,6)43-30-15-13-29(40)14-16-30/h12-16,25-27,31-35H,9-11,17-24H2,1-8H3/t26?,27?,31-,32-,33+,34-,35-,38-,39+/m0/s1", "smiles": "CCC(CCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C(C)(C)Oc5ccc(Cl)cc5)C(C)C"}, {"compound_id": 3432878, "pref_name": "(E)-2-(((4-HYDROXYPHENYL)IMINO)METHYL)PHENOL ", "inchikey": "POLJRSQMPKDDIY-NTEUORMPSA-N", "inchi": "InChI=1S/C13H11NO2/c15-12-7-5-11(6-8-12)14-9-10-3-1-2-4-13(10)16/h1-9,15-16H/b14-9+", "smiles": "Oc1ccc(cc1)\\N=C\\c2ccccc2O"}, {"compound_id": 3220414, "pref_name": "ACEBROCHOL", "inchikey": "NJTAPFKGQYWFQM-WNQILTAPSA-N", "inchi": "InChI=1S/C29H48Br2O2/c1-17(2)8-7-9-18(3)21-10-11-22-20-16-24(30)26-27(31)25(33-19(4)32)13-15-29(26,6)23(20)12-14-28(21,22)5/h17-18,20-27H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25?,26?,27-,28-,29-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](Br)C4[C@H](Br)C(CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O"}, {"compound_id": 3436352, "pref_name": "4-BROMO-1,8-NAPHTHALIC ANHYDRIDE", "inchikey": "DTUOTSLAFJCQHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5BrO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H", "smiles": "Brc1ccc2C(=O)OC(=O)c3cccc1c23"}, {"compound_id": 3262120, "pref_name": "26-(DINONYLPHENOXY)-3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL", "inchikey": "MGKBNTTWUIKCKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C42H78O10/c1-3-5-7-9-11-13-15-18-40-19-17-21-42(41(40)20-16-14-12-10-8-6-4-2)52-39-38-51-37-36-50-35-34-49-33-32-48-31-30-47-29-28-46-27-26-45-25-24-44-23-22-43/h17,19,21,43H,3-16,18,20,22-39H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOC1=CC=CC(=C1CCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3224874, "pref_name": "N-(3-{[4-(ACETYLOXY)-2-(BENZOYLOXY)-1,7,10-TRIHYDROXY-9-OXO-5,20-EPOXYTAX-11-EN-13-YL]OXY}-2-HYDROXY-3-OXO-1-PHENYLPROPYL)BENZENECARBOXIMIDIC ACID (10-DEACETYLTAXOL A)", "inchikey": "TYLVGQKNNUHXIP-MHHARFCSSA-N", "inchi": "InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1", "smiles": "CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O"}, {"compound_id": 3258783, "pref_name": "6-METHYL-1H-PYRAZOLO(3,4-D)PYRIMIDIN-4-AMINE", "inchikey": "BBEHITOHXPPLSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5/c1-3-9-5(7)4-2-8-11-6(4)10-3/h2H,1H3,(H3,7,8,9,10,11)", "smiles": "Cc1nc2c(cn[nH]2)c(N)n1"}, {"compound_id": 3436967, "pref_name": "ETHYL 2-(HYDROXY(THIOPHEN-2-YL)METHYL)OXIRANE-2-CARBOXYLATE", "inchikey": "MOMTUKFNEOCDEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4S/c1-2-13-9(12)10(6-14-10)8(11)7-4-3-5-15-7/h3-5,8,11H,2,6H2,1H3", "smiles": "CCOC(=O)C1(CO1)C(O)c2cccs2"}, {"compound_id": 3447104, "pref_name": "ITOL D", "inchikey": "DEKVRGVNDKCOTD-ZTDBHHJNSA-N", "inchi": "InChI=1S/C20H32O7/c1-9-6-7-17(23)10(9)13-19(25)11-12(21)20(26,14(2,3)22)16(19,5)18(24,27-13)8-15(11,17)4/h9-13,21-26H,6-8H2,1-5H3/t9-,10+,11+,12-,13-,15-,16-,17-,18+,19-,20+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(O)[C@@H]1[C@H]3O[C@@]4(O)C[C@]2(C)[C@@H]5[C@@H](O)[C@](O)(C(C)(C)O)[C@@]4(C)[C@]35O"}, {"compound_id": 3236166, "pref_name": "2-[2-(TETRAHYDRO-2-FURYL)ETHYL]PYRIDINE", "inchikey": "ULTYOAAXRRZFKW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO/c1-2-8-12-10(4-1)6-7-11-5-3-9-13-11/h1-2,4,8,11H,3,5-7,9H2", "smiles": "N=1C=CC=CC1CCC2OCCC2"}, {"compound_id": 3260385, "pref_name": "O-(TRIFLUOROMETHYL)PHENETHYLAMINE", "inchikey": "LIERORLYMWHXDL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10F3N/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4H,5-6,13H2", "smiles": "FC(F)(F)C=1C=CC=CC1CCN"}, {"compound_id": 3434623, "pref_name": "(2R,3R,4S,5R)-2-(3-(4-CHLOROPHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "MUXWMFNYEMYDDQ-DDHJBXDOSA-N", "inchi": "InChI=1S/C13H14ClN3O6Se/c14-7-1-3-8(4-2-7)24(21,22)13-15-6-17(16-13)12-11(20)10(19)9(5-18)23-12/h1-4,6,9-12,18-20H,5H2/t9-,10-,11-,12-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc(n2)[Se](=O)(=O)c3ccc(Cl)cc3"}, {"compound_id": 3447851, "pref_name": "ETHYL 4-(2-(6-METHYLPYRIDIN-3-YLOXY)HEXYLOXY)BENZOATE ", "inchikey": "FQDZBHRNDAJMJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO4/c1-4-6-7-20(26-19-11-8-16(3)22-14-19)15-25-18-12-9-17(10-13-18)21(23)24-5-2/h8-14,20H,4-7,15H2,1-3H3", "smiles": "CCCCC(COc1ccc(cc1)C(=O)OCC)Oc2ccc(C)nc2"}, {"compound_id": 3436915, "pref_name": "5-CHLORO-1-(2-PHENYL-2-(2-PHENYLHYDRAZONO)ETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "SWSGFJCOBXIXBJ-JWGURIENSA-N", "inchi": "InChI=1S/C18H15ClN4O2/c19-15-11-23(18(25)20-17(15)24)12-16(13-7-3-1-4-8-13)22-21-14-9-5-2-6-10-14/h1-11,21H,12H2,(H,20,24,25)/b22-16-", "smiles": "ClC1=CN(C\\C(=N\\Nc2ccccc2)\\c3ccccc3)C(=O)NC1=O"}, {"compound_id": 3432111, "pref_name": "SID26660097 ", "inchikey": "WSOHDMUMGSTCQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N3O3S/c1-19-13-20(2)15-23(14-19)35-18-24-25(27(32)29-16-21-9-5-3-6-10-21)26(34-31-24)28(33)30-17-22-11-7-4-8-12-22/h3-15H,16-18H2,1-2H3,(H,29,32)(H,30,33)", "smiles": "Cc1cc(C)cc(SCc2noc(C(=O)NCc3ccccc3)c2C(=O)NCc4ccccc4)c1"}, {"compound_id": 3246340, "pref_name": "10-FORMYLPTEROYLPENTAGLUTAMATE", "inchikey": "AIQOHUVZTIREKD-KEOOTSPTSA-N", "inchi": "InChI=1S/C40H47N11O19/c41-40-49-32-31(34(60)50-40)43-19(15-42-32)16-51(17-52)20-3-1-18(2-4-20)33(59)48-25(39(69)70)8-13-29(56)46-23(37(65)66)6-11-27(54)44-21(35(61)62)5-10-26(53)45-22(36(63)64)7-12-28(55)47-24(38(67)68)9-14-30(57)58/h1-4,15,17,21-25H,5-14,16H2,(H,44,54)(H,45,53)(H,46,56)(H,47,55)(H,48,59)(H,57,58)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,41,42,49,50,60)/t21-,22-,23-,24-,25-/m0/s1", "smiles": "NC1=NC(=O)c2nc(CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cnc2N1"}, {"compound_id": 3241038, "pref_name": "PENTABROMOPHENYL BENZYL ETHER", "inchikey": "SMSGVBSSPGZMES-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Br5O/c14-8-9(15)11(17)13(12(18)10(8)16)19-6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "Brc1c(Br)c(Br)c(OCc2ccccc2)c(Br)c1Br"}, {"compound_id": 3243934, "pref_name": "1-ETHYL-2-[(3-ETHYL-3H-BENZOXAZOL-2-YLIDENE)METHYL]QUINOLINIUM IODIDE", "inchikey": "IOMLIHYTQVTFGV-UHFFFAOYSA-M", "inchi": "InChI=1/C21H21N2O.HI/c1-3-22-17(14-13-16-9-5-6-10-18(16)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].O1C=2C=CC=CC2N(C1=CC=3C=CC=4C=CC=CC4[N+]3CC)CC"}, {"compound_id": 3439032, "pref_name": "3-(4-METHYLSULFANYL-PHENYLCARBAMOYL)-1-[(P-TOLYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "KVQQIBMWVOAYJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O2S.ClH/c1-16-5-7-18(8-6-16)23-21(26)15-25-13-3-4-17(14-25)22(27)24-19-9-11-20(28-2)12-10-19;/h3-14H,15H2,1-2H3,(H-,23,24,26,27);1H", "smiles": "[Cl-].CSc1ccc(NC(=O)c2ccc[n+](CC(=O)Nc3ccc(C)cc3)c2)cc1"}, {"compound_id": 3193753, "pref_name": "ELNADIPINE", "inchikey": "FWWKNAKWPANRNV-KXGFGANYSA-N", "inchi": "InChI=1S/C19H19Cl2N3O3/c1-9(2)27-19(25)15-11(4)23-10(3)14(18-24-22-8-26-18)16(15)12-6-5-7-13(20)17(12)21/h5-7,9,16H,8H2,1-4H3/b18-14+/t16-/m0/s1", "smiles": "CC(C)OC(=O)C1=C(C)N=C(C)C(/[C@@H]1c2cccc(Cl)c2Cl)=C3NN=CO3"}, {"compound_id": 3212470, "pref_name": "TETRADECENE", "inchikey": "OBDUMNZXAIUUTH-HWKANZROSA-N", "inchi": "InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3,5H,4,6-14H2,1-2H3/b5-3+", "smiles": "CCCCCCCCCCCC=CC"}, {"compound_id": 2126947, "pref_name": "HYMECROMONE", "inchikey": "HSHNITRMYYLLCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3", "smiles": "Cc1cc(=O)oc2cc(O)ccc12"}, {"compound_id": 3219340, "pref_name": "RIPAZEPAM", "inchikey": "YFHYNLHGFKXAIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20)", "smiles": "CCn1nc(C)c2NC(=O)CN=C(c3ccccc3)c12"}, {"compound_id": 2127365, "pref_name": "MILATAXEL", "inchikey": "GJQWFXNJAXOCBV-XVGNUGADSA-N", "inchi": "InChI=1S/C45H56O16/c1-10-31(47)58-29-20-30-44(22-56-30,60-24(3)46)36-38(59-39(52)25-15-12-11-13-16-25)45(54)21-28(23(2)33(42(45,7)8)35(50)37(51)43(29,36)9)57-40(53)34(49)26(27-17-14-18-55-27)19-32(48)61-41(4,5)6/h11-18,26,28-30,34-36,38,49-50,54H,10,19-22H2,1-9H3/t26-,28-,29-,30+,34+,35+,36?,38-,43+,44-,45+/m0/s1", "smiles": "CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](CC(=O)OC(C)(C)C)c4ccco4)C(C)=C([C@@H](O)C(=O)[C@@]21C)C3(C)C"}, {"compound_id": 3232314, "pref_name": "(2E)-2-UNDECENAL", "inchikey": "PANBRUWVURLWGY-MDZDMXLPSA-N", "inchi": "InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3/b10-9+", "smiles": "CCCCCCCCC=CC=O"}, {"compound_id": 3205795, "pref_name": "LYCOPSAMINE", "inchikey": "SFVVQRJOGUKCEG-ZGFBFQLVSA-N", "inchi": "InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1", "smiles": "C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O"}, {"compound_id": 3427113, "pref_name": "DIMETHYLPHENYLPIPERAZINIUM IODIDE", "inchikey": "XFZJGFIKQCCLGK-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].C[N+]1(C)CCN(CC1)c2ccccc2"}, {"compound_id": 3205242, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-DIHYDROXY-4,8-BIS[HYDROXY(HYDROXYMETHYL)AMINO]-", "inchikey": "NNFRZBVKYJQYDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O8/c19-5-17(25)7-1-3-9(21)13-11(7)15(23)14-10(22)4-2-8(18(26)6-20)12(14)16(13)24/h1-4,19-22,25-26H,5-6H2", "smiles": "OCN(O)c1ccc(O)c2c1C(=O)c1c(O)ccc(N(O)CO)c1C2=O"}, {"compound_id": 3448966, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-CYANOIMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "KBSQMALAJVSORE-UVTDQMKNSA-N", "inchi": "InChI=1S/C10H9ClN6O2/c11-9-2-1-8(5-13-9)6-15-3-4-16(7-12)10(15)14-17(18)19/h1-2,5H,3-4,6H2/b14-10-", "smiles": "[O-][N+](=O)\\N=C/1\\N(Cc2ccc(Cl)nc2)CCN1C#N"}, {"compound_id": 3427003, "pref_name": "RAC-METHYL 2-(4-((2,4-DICHLOROPHENYL)(METHYL)AMINO)PHENOXY)PROPANOATE", "inchikey": "RKWFTOFKFJYOKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2NO3/c1-11(17(21)22-3)23-14-7-5-13(6-8-14)20(2)16-9-4-12(18)10-15(16)19/h4-11H,1-3H3", "smiles": "COC(=O)C(C)Oc1ccc(cc1)N(C)c2ccc(Cl)cc2Cl"}, {"compound_id": 3253111, "pref_name": "BENZENEDIAZONIUM, 4-(ETHYLAMINO)-3-METHYL-, TETRAFLUOROBORATE(1-)", "inchikey": "GXAWUBYDAYVYDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N3/c1-3-11-9-5-4-8(12-10)6-7(9)2/h4-6,11H,3H2,1-2H3/q+1", "smiles": "F[B-](F)(F)F.CCNc1c(C)cc(cc1)[N+]#N"}, {"compound_id": 3202504, "pref_name": "BROMOXYNIL HEPTANOATE", "inchikey": "BHZWBQPHPLFZSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15Br2NO2/c1-2-3-4-5-6-13(18)19-14-11(15)7-10(9-17)8-12(14)16/h7-8H,2-6H2,1H3", "smiles": "CCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N"}, {"compound_id": 3257013, "pref_name": "FLUMERIDONE", "inchikey": "CNBMQDMRPDUMDK-UHFFFAOYSA-N", "inchi": "InChI=1/C22H23ClFN5O2/c23-14-2-4-20-17(12-14)26-22(31)29(20)16-6-10-27(11-7-16)8-1-9-28-19-5-3-15(24)13-18(19)25-21(28)30/h2-5,12-13,16H,1,6-11H2,(H,25,30)(H,26,31)", "smiles": "O=C1NC2=CC(F)=CC=C2N1CCCN3CCC(N4C(=O)NC5=CC(Cl)=CC=C54)CC3"}, {"compound_id": 2319889, "pref_name": "TERUTROBAN", "inchikey": "HWEOXFSBSQIWSY-MRXNPFEDSA-N", "inchi": "InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1", "smiles": "Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2"}, {"compound_id": 3460070, "pref_name": "RAC-2-(3,4-DIMETHOXY-BENZYL)-4-[2-(3,4-DIMETHOXY-PHENYL)-ETHYLAMINO]-BUTYRIC ACID METHYL ESTER", "inchikey": "YVQUKBLGHQHBEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31NO6/c1-26-19-8-6-16(13-21(19)28-3)10-11-24-15-18(23(25)30-5)12-17-7-9-20(27-2)22(14-17)29-4/h6-9,13-14,18,24H,10-12,15H2,1-5H3", "smiles": "COC(=O)C(CNCCc1ccc(OC)c(OC)c1)Cc2ccc(OC)c(OC)c2"}, {"compound_id": 3431400, "pref_name": "4-(CYCLOHEXYLMETHYL)-6-(3,4-DIFLUOROPHENYL)-2-(2-MORPHOLINOETHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "ZUYOZVOKOLYQCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31F2N5O2/c27-20-7-6-19(16-21(20)28)22-8-9-23-25(31-22)33(17-18-4-2-1-3-5-18)26(34)24(30-23)29-10-11-32-12-14-35-15-13-32/h6-9,16,18H,1-5,10-15,17H2,(H,29,30)", "smiles": "Fc1ccc(cc1F)c2ccc3N=C(NCCN4CCOCC4)C(=O)N(CC5CCCCC5)c3n2"}, {"compound_id": 3428822, "pref_name": "12-(2-{10,13-DIAZAPENTACYCLO[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]ICOSA-1(20),2,4(9),5,7,14,16,18-OCTAEN-3-YL}ACETAMIDO)DODECANOIC ACID ", "inchikey": "PHEWBNPRAIFZAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39N3O3/c36-30(33-19-13-7-5-3-1-2-4-6-8-18-31(37)38)23-26-25-15-10-12-17-28(25)35-21-20-34-27-16-11-9-14-24(27)22-29(34)32(26)35/h9-12,14-17,22H,1-8,13,18-21,23H2,(H,33,36)(H,37,38)", "smiles": "OC(=O)CCCCCCCCCCCNC(=O)Cc1c2c3cc4ccccc4n3CCn2c5ccccc15"}, {"compound_id": 3218867, "pref_name": "3-[2-[4-(6-FLUORO-1,2-BENZOXAZOL-3-YL)PIPERIDIN-1-YL]ETHYL]-7,9-DIHYDROXY-2-METHYL-6,7,8,9-TETRAHYDROPYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "AVFAVLATFVTKHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27FN4O4/c1-13-17(23(31)28-12-16(29)11-19(30)22(28)25-13)6-9-27-7-4-14(5-8-27)21-18-3-2-15(24)10-20(18)32-26-21/h2-3,10,14,16,19,29-30H,4-9,11-12H2,1H3", "smiles": "Cc1c(CCN2CCC(CC2)c2c3ccc(cc3on2)F)c(=O)n2CC(CC(c2n1)O)O"}, {"compound_id": 3442944, "pref_name": "ETHYL 4-(4-(3-(4-METHOXYPHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "SAJABBMRZSOQBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N4O3S2/c1-4-29-20(27)18-13(2)23-21(30)26-19(18)14-5-7-15(8-6-14)24-22(31)25-16-9-11-17(28-3)12-10-16/h5-12,19H,4H2,1-3H3,(H2,23,26,30)(H2,24,25,31)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3ccc(OC)cc3)cc2"}, {"compound_id": 3256045, "pref_name": "S-METHYL 2-METHYLBUTANETHIOATE", "inchikey": "IAMIOPHEADLKFT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12OS/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3", "smiles": "O=C(SC)C(C)CC"}, {"compound_id": 2322269, "pref_name": "NORETHYNODREL", "inchikey": "ICTXHFFSOAJUMG-SLHNCBLASA-N", "inchi": "InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C"}, {"compound_id": 3223582, "pref_name": "DEXSOTALOL", "inchikey": "ZBMZVLHSJCTVON-GFCCVEGCSA-N", "inchi": "InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/t12-/m1/s1", "smiles": "CC(C)NC[C@@H](O)c1ccc(N[S](C)(=O)=O)cc1"}, {"compound_id": 3456582, "pref_name": "2,6-DIMETHOXY-N-(5-(4-(TRIFLUOROMETHYL)PHENYL)-1,3,4-THIADIAZOL-2-YL)BENZAMIDE", "inchikey": "RFHCVACSKBMWSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3O3S/c1-26-12-4-3-5-13(27-2)14(12)15(25)22-17-24-23-16(28-17)10-6-8-11(9-7-10)18(19,20)21/h3-9H,1-2H3,(H,22,24,25)", "smiles": "COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3233818, "pref_name": "1-BUTENE, 3-METHYL-3-[(3-METHYL-2-BUTENYL)OXY]-", "inchikey": "OSDSMAURJWMWHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-6-10(4,5)11-8-7-9(2)3/h6-7H,1,8H2,2-5H3", "smiles": "CC(=CCOC(C)(C)C=C)C"}, {"compound_id": 3218189, "pref_name": "SODIUM 2,5-DICHLORO-4-[(2-HYDROXY-1-NAPHTHYL)AZO]BENZENESULPHONATE", "inchikey": "FJISWYRUJFALJF-UHFFFAOYSA-M", "inchi": "InChI=1/C16H10Cl2N2O4S.Na/c17-11-8-15(25(22,23)24)12(18)7-13(11)19-20-16-10-4-2-1-3-9(10)5-6-14(16)21;/h1-8,21H,(H,22,23,24);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=C(Cl)C(N=NC2=C(O)C=CC=3C=CC=CC32)=CC1Cl"}, {"compound_id": 2133768, "pref_name": "IDEBENONE", "inchikey": "JGPMMRGNQUBGND-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3", "smiles": "COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O"}, {"compound_id": 3203414, "pref_name": "BIS[2,2-BIS[(2-ALLYLOXY)METHYL]BUTYL] (4-METHYL-1,3-PHENYLENE)DICARBAMATE", "inchikey": "UCLJSASYJKYCRD-UHFFFAOYSA-N", "inchi": "InChI=1/C33H50N2O8/c1-8-16-38-21-32(12-5,22-39-17-9-2)25-42-30(36)34-28-15-14-27(7)29(20-28)35-31(37)43-26-33(13-6,23-40-18-10-3)24-41-19-11-4/h8-11,14-15,20H,1-4,12-13,16-19,21-26H2,5-7H3,(H,34,36)(H,35,37)", "smiles": "O=C(OCC(COCC=C)(COCC=C)CC)NC1=CC=C(C(=C1)NC(=O)OCC(COCC=C)(COCC=C)CC)C"}, {"compound_id": 3196737, "pref_name": "N-{1-CYANO-2-[5-CYANO-2-(TRIFLUOROMETHYL)PHENOXY]-1-METHYLETHYL}-4-[(TRIFLUOROMETHYL)THIO]BENZAMIDE", "inchikey": "WTERNLDOAPYGJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)", "smiles": "CC(COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c1ccc(SC(F)(F)F)cc1)C#N"}, {"compound_id": 3458929, "pref_name": "2-AMINO-6-(4''-CHLOROPHENYLTHIO)-4-(2'-(PTOLYLTHIO)QUINOLIN-3'-YL)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "RTKJZGLBIUSHRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18ClN5S2/c1-17-6-10-20(11-7-17)36-28-22(14-18-4-2-3-5-25(18)34-28)26-23(15-31)27(33)35-29(24(26)16-32)37-21-12-8-19(30)9-13-21/h2-14H,1H3,(H2,33,35)", "smiles": "Cc1ccc(Sc2nc3ccccc3cc2c4c(C#N)c(N)nc(Sc5ccc(Cl)cc5)c4C#N)cc1"}, {"compound_id": 3208022, "pref_name": "4,4'-(CARBONYLBIS(IMINO(5-METHOXY-2-METHYL-4,1-PHENYLENE)AZO))BIS(NAPHTHALENE-2,7-DISULPHONIC) ACID", "inchikey": "BUGYOHVXIJNUHI-IZRQRQPJSA-N", "inchi": "InChI=1S/C37H32N6O15S4/c1-19-9-33(35(57-3)17-29(19)40-42-31-15-25(61(51,52)53)13-21-11-23(59(45,46)47)5-7-27(21)31)38-37(44)39-34-10-20(2)30(18-36(34)58-4)41-43-32-16-26(62(54,55)56)14-22-12-24(60(48,49)50)6-8-28(22)32/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,43-41+", "smiles": "COC1=C(NC(=O)NC2=C(OC)C=C(N=NC3=C4C=CC(=CC4=CC(=C3)S(O)(=O)=O)S(O)(=O)=O)C(C)=C2)C=C(C)C(=C1)N=NC1=C2C=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3246853, "pref_name": "1-CHLOROMETHYL-2-METHYLNAPHTHALENE", "inchikey": "STBYRSZXHDPASK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11Cl/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,8H2,1H3", "smiles": "ClCC=1C=2C=CC=CC2C=CC1C"}, {"compound_id": 3214181, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 17 EO", "inchikey": "MSAZUWXUDHTAJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H108O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-58-19-21-60-23-25-62-27-29-64-31-33-66-35-37-68-39-41-70-43-45-72-47-49-74-50-48-73-46-44-71-42-40-69-38-36-67-34-32-65-30-28-63-26-24-61-22-20-59-18-16-54(57)75-52-53(56)51-55/h53,55-56H,2-52H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3213260, "pref_name": "SULFABENZ", "inchikey": "YBUXKQSCKVQATK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1"}, {"compound_id": 3428685, "pref_name": "N-[2-(2-DIMETHYLAMINO-ETHYL)-1,3-DIOXO-2,3-DIHYDRO-1H-DIBENZO[DE,H]ISOQUINOLIN-4-YL]-2,2-DIMETHYL-PROPIONAMIDE", "inchikey": "SSEQDOQSBRYJED-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27N3O3/c1-25(2,3)24(31)26-18-11-10-16-14-15-8-6-7-9-17(15)20-19(16)21(18)23(30)28(22(20)29)13-12-27(4)5/h6-11,14H,12-13H2,1-5H3,(H,26,31)", "smiles": "CN(C)CCN1C(=O)c2c(NC(=O)C(C)(C)C)ccc3cc4ccccc4c(C1=O)c23"}, {"compound_id": 3211099, "pref_name": "EZLOPITANT, DEHYDRO-", "inchikey": "CVTMENNEXOZZEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H36N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,25,29-32H,1,16-19,21H2,2-3H3", "smiles": "C=C(C)c1ccc(c(c1)CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)OC"}, {"compound_id": 3435194, "pref_name": "N-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-((2,2,2-TRIFLUOROACETAMIDO)METHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "DEDDZTXEIAXPTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17Cl2F3N6O3/c1-10-6-11(22)7-13(18(33)27-2)16(10)30-19(34)15-8-12(9-29-20(35)21(24,25)26)31-32(15)17-14(23)4-3-5-28-17/h3-8H,9H2,1-2H3,(H,27,33)(H,29,35)(H,30,34)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(CNC(=O)C(F)(F)F)nn2c3ncccc3Cl"}, {"compound_id": 3212712, "pref_name": "1,1'-(ETHANE-1,2-DIYL)BIS(2-AMINO-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE)", "inchikey": "OWVNMJLUJPSCBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N6O2/c9-7-11-5(15)3-13(7)1-2-14-4-6(16)12-8(14)10/h1-4H2,(H2,9,11,15)(H2,10,12,16)", "smiles": "NC1=NC(=O)CN1CCN1CC(=O)N=C1N"}, {"compound_id": 3450199, "pref_name": "TERT-BUTYL 2-(1,3-DIOXOISOINDOLIN-2-YLOXY)PROPANOATE", "inchikey": "APBDROVGLRLEDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO5/c1-9(14(19)20-15(2,3)4)21-16-12(17)10-7-5-6-8-11(10)13(16)18/h5-9H,1-4H3", "smiles": "CC(ON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C"}, {"compound_id": 3197622, "pref_name": "4,6-O-ETHYLIDENE-D-GLUCOSE", "inchikey": "CYJNDOQNVXFIJC-XUQKIGAKSA-N", "inchi": "InChI=1/C8H14O6/c1-4-13-3-6(11)8(14-4)7(12)5(10)2-9/h2,4-8,10-12H,3H2,1H3", "smiles": "O=CC(O)C(O)C1OC(OCC1O)C"}, {"compound_id": 3248069, "pref_name": "2,4,5-TRIMETHYL-3-OXAZOLINE", "inchikey": "YFSGRMONVCFYTC-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3/t5-,6-/m1/s1", "smiles": "CC1OC(C)C(=N1)C"}, {"compound_id": 3218877, "pref_name": "4-BROMO-2,6-DICHLOROPHENOL", "inchikey": "KGURSDWHGSLAPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrCl2O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H", "smiles": "Oc1c(Cl)cc(Br)cc1Cl"}, {"compound_id": 2127960, "pref_name": "PYRITINOL", "inchikey": "SIXLXDIJGIWWFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3", "smiles": "Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O"}, {"compound_id": 3250072, "pref_name": "2-[(DIETHOXYPHOSPHINYL)OXY]ETHYL METHACRYLATE", "inchikey": "ULFGMWXPMBPUSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19O6P/c1-5-14-17(12,15-6-2)16-8-7-13-10(11)9(3)4/h3,5-8H2,1-2,4H3", "smiles": "O=C(OCCOP(=O)(OCC)OCC)C(=C)C"}, {"compound_id": 3238183, "pref_name": "9,10-ANTHRACENEDIOL, 9,10-DIHYDRO-9,10-DIPHENYL-", "inchikey": "RYFIDGIWTNANMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20O2/c27-25(19-11-3-1-4-12-19)21-15-7-9-17-23(21)26(28,20-13-5-2-6-14-20)24-18-10-8-16-22(24)25/h1-18,27-28H/t25-,26+", "smiles": "O[C@@]1(c2ccccc2)c2ccccc2[C@](O)(c2ccccc2)c2c1cccc2"}, {"compound_id": 3228050, "pref_name": "PERPHENAZINE DECANOATE", "inchikey": "WAVWONFNDBPAGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H44ClN3O2S/c1-2-3-4-5-6-7-8-14-31(36)37-24-23-34-21-19-33(20-22-34)17-11-18-35-27-12-9-10-13-29(27)38-30-16-15-26(32)25-28(30)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3", "smiles": "CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3c(Sc4c2cc(Cl)cc4)cccc3)CC1"}, {"compound_id": 3434517, "pref_name": "2BETA-(2-(1,3-DIOXOISOINDOLIN-2-YL)ETHOXY)CLOVAN-9ALPHA-OL", "inchikey": "PEDWJVYKFTVVKB-BOWIAGTOSA-N", "inchi": "InChI=1S/C25H33NO4/c1-23(2)14-20(25-11-9-19(27)24(3,15-25)10-8-18(23)25)30-13-12-26-21(28)16-6-4-5-7-17(16)22(26)29/h4-7,18-20,27H,8-15H2,1-3H3/t18-,19+,20-,24-,25-/m0/s1", "smiles": "CC1(C)C[C@H](OCCN2C(=O)c3ccccc3C2=O)[C@]45CC[C@@H](O)[C@@](C)(CC[C@@H]14)C5"}, {"compound_id": 3196385, "pref_name": "3-AMINO-6-CHLORO-N,N-DIMETHYL-9H-CARBAZOLE-9-PROPYLAMINE DIHYDROCHLORIDE", "inchikey": "GAZPWXSFLSJJCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClN3/c1-20(2)8-3-9-21-16-6-4-12(18)10-14(16)15-11-13(19)5-7-17(15)21/h4-7,10-11H,3,8-9,19H2,1-2H3", "smiles": "[H+].[H+].[Cl-].[Cl-].CN(C)CCCn1c2ccc(N)cc2c3cc(Cl)ccc13"}, {"compound_id": 3437919, "pref_name": "N-(O-TOLYLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "BKZLZUAYGACVIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2OS/c1-7-5-3-4-6-9(7)12-10(14)11-8(2)13/h3-6H,1-2H3,(H2,11,12,13,14)", "smiles": "CC(=O)NC(=S)Nc1ccccc1C"}, {"compound_id": 3228277, "pref_name": "1,2-BENZENEDICARBONITRILE, 4-NITRO-", "inchikey": "NTZMSBAAHBICLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3N3O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H", "smiles": "[O-][N+](=O)c1ccc(C#N)c(c1)C#N"}, {"compound_id": 3252685, "pref_name": "DISODIUM 7-AMINO-3-[[2,5-DIMETHYL-4-[(2-METHYL-4-SULPHONATOPHENYL)AZO]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "OXSBSDJKOHDMSH-UHFFFAOYSA-L", "inchi": "InChI=1/C25H23N5O7S2.2Na/c1-13-8-18(38(32,33)34)5-7-20(13)27-28-21-9-15(3)22(10-14(21)2)29-30-24-23(39(35,36)37)12-16-11-17(26)4-6-19(16)25(24)31;;/h4-12,31H,26H2,1-3H3,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(C(N=NC=3C(O)=C4C=CC(N)=CC4=CC3S(=O)(=O)[O-])=CC2C)C)C(=C1)C"}, {"compound_id": 3203394, "pref_name": "BIS(METHOXYMETHYL)TETRAKIS((OCTADECYLOXY )METHYL)MELAMINE", "inchikey": "GHGLYLCQKUJJNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C81H162N6O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-90-75-85(73-88)79-82-80(86(74-89)76-91-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)84-81(83-79)87(77-92-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78-93-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h88-89H,5-78H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCCCCOCN(CO)C1=NC(=NC(=N1)N(CO)COCCCCCCCCCCCCCCCCCC)N(COCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3427850, "pref_name": "5-(4-CHLOROPHENYL)-1-(2,4-DICHLOROPHENYL)-4-METHYL-1H-PYRAZOLE-3-CARBOHYDRAZIDE ", "inchikey": "JTJORYHEPQPVJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl3N4O/c1-9-15(17(25)22-21)23-24(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-8H,21H2,1H3,(H,22,25)", "smiles": "Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(=O)NN"}, {"compound_id": 3216892, "pref_name": "CHRYSENE-2-AMINE", "inchikey": "KSDIHKMNSYWRFB-UHFFFAOYSA-N", "inchi": "InChI=1/C18H13N/c19-14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17/h1-11H,19H2", "smiles": "NC=1C=CC2=C(C=CC=3C=4C=CC=CC4C=CC23)C1"}, {"compound_id": 3209254, "pref_name": "5-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)PENT-4-EN-2-ONE", "inchikey": "BLZZNBSCWYINFA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-10-8-9-12(13(10,3)4)7-5-6-11(2)14/h5,7-8,12H,6,9H2,1-4H3", "smiles": "O=C(C)CC=CC1CC=C(C)C1(C)C"}, {"compound_id": 3195768, "pref_name": "(E)-(+)-2-(2,4-DIFLUOROPHENYL)-1-{3-[4-(2,2,3,3-TETRAFLUOROPROPOXY)STYRYL]-1H-1,2,4-TRIAZOL-1-YL}-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "FZEJTXCSLUORDW-DHXBXMGCSA-N", "inchi": "InChI=1S/C24H20F6N6O2/c25-17-4-7-19(20(26)9-17)23(37,10-35-14-31-13-33-35)11-36-15-32-21(34-36)8-3-16-1-5-18(6-2-16)38-12-24(29,30)22(27)28/h1-9,13-15,22,37H,10-12H2/b8-3+/t23-/m1/s1", "smiles": "O[C@](Cn1cncn1)(Cn2cnc(C=Cc3ccc(OCC(F)(F)C(F)F)cc3)n2)c4ccc(F)cc4F"}, {"compound_id": 3235085, "pref_name": "BENZYLDIMETHYLTETRADECYLAMMONIUM", "inchikey": "WNBGYVXHFTYOBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1", "smiles": "CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1"}, {"compound_id": 3244015, "pref_name": "4'-AMINOPROPIOPHENONE", "inchikey": "FSWXOANXOQPCFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3", "smiles": "CCC(=O)c1ccc(N)cc1"}, {"compound_id": 3434042, "pref_name": "METHYL 7-(2-NITROPHENYLSULFONYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "WGYZXBUMAUCEMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13N3O6S/c1-29-20(24)13-5-4-6-15-19(13)22-14-10-9-12(11-16(14)21-15)30(27,28)18-8-3-2-7-17(18)23(25)26/h2-11H,1H3", "smiles": "COC(=O)c1cccc2nc3cc(ccc3nc12)S(=O)(=O)c4ccccc4[N+](=O)[O-]"}, {"compound_id": 3445112, "pref_name": "(+/-)-2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 2-PHENYLBUTANOATE", "inchikey": "ATWZCHGDWRPLDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO4/c1-2-15(14-8-4-3-5-9-14)20(24)25-13-12-21-18(22)16-10-6-7-11-17(16)19(21)23/h3-11,15H,2,12-13H2,1H3", "smiles": "CCC(C(=O)OCCN1C(=O)c2ccccc2C1=O)c3ccccc3"}, {"compound_id": 3228837, "pref_name": "PROXAN-POTASSIUM", "inchikey": "ZMWBGRXFDPJFGC-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H8OS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H,6,7)", "smiles": "[K+].CC(C)OC(=S)[S-]"}, {"compound_id": 3227140, "pref_name": "O,O-TERT-BUTYL O-DOCOSYL MONOPEROXYOXALATE", "inchikey": "LWNKIXBLUXUHDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H54O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-27(29)28(30)33-32-26-6-4-2/h3-26H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=O)OOCCCC"}, {"compound_id": 3448548, "pref_name": "1-(4-CHLOROPHENYL)-3,4-DIMETHYL-1H-PYRROLE-2,5-DIONE", "inchikey": "DVYMLDZJLCAVJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClNO2/c1-7-8(2)12(16)14(11(7)15)10-5-3-9(13)4-6-10/h3-6H,1-2H3", "smiles": "CC1=C(C)C(=O)N(C1=O)c2ccc(Cl)cc2"}, {"compound_id": 3241993, "pref_name": "5-(DIISOPROPYLAMINO)-2-[[4-(DIMETHYLAMINO)PHENYL]AZO]-3-METHYL-1,3,4-THIADIAZOLIUM CHLORIDE", "inchikey": "JHYFBHDSJIWJDE-UHFFFAOYSA-M", "inchi": "InChI=1/C17H27N6S.ClH/c1-12(2)23(13(3)4)17-20-22(7)16(24-17)19-18-14-8-10-15(11-9-14)21(5)6;/h8-13H,1-7H3;1H/q+1;/p-1", "smiles": "[Cl-].C[n+]2nc(sc2N=Nc1ccc(cc1)N(C)C)N(C(C)C)C(C)C"}, {"compound_id": 3429003, "pref_name": "DOCETAXEL ANALOGUE ", "inchikey": "UHFPBYDREGVHQU-OAGWZNDDSA-N", "inchi": "InChI=1S/C45H55NO15/c1-22-28(58-39(54)34(51)32(46-40(55)61-41(4,5)6)26-17-15-25(16-18-26)23(2)47)20-45(56)37(59-38(53)27-13-11-10-12-14-27)35-43(9,36(52)33(50)31(22)42(45,7)8)29(49)19-30-44(35,21-57-30)60-24(3)48/h10-18,28-30,32-35,37,49-51,56H,19-21H2,1-9H3,(H,46,55)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(cc6)C(=O)C)C(=C([C@@H](O)C3=O)C5(C)C)C"}, {"compound_id": 3207277, "pref_name": "PERBROMOPHENYL METHACRYLATE", "inchikey": "OFZRSOGEOFHZKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5Br5O2/c1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15/h1H2,2H3", "smiles": "CC(=C)C(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3254738, "pref_name": "(2-PERFLUOROOCTYLETHYL)ISOPROPOXYCARBONYLOXYIMINOPHENYLACETONITRILE", "inchikey": "NFEFLNJWJYPWIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15F17N2O3/c1-14(2,43-13(42)44-41-12(10-40)11-6-4-3-5-7-11)8-9-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h3-7H,8-9H2,1-2H3/b41-12-", "smiles": "CC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)ON=C(C#N)C1=CC=CC=C1"}, {"compound_id": 2319020, "pref_name": "UREA C 14", "inchikey": "XSQUKJJJFZCRTK-NJFSPNSNSA-N", "inchi": "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+2", "smiles": "N[14C](N)=O"}, {"compound_id": 3435291, "pref_name": "4-(3-((4-CHLOROPHENYL)DISULFANYL)-1H-1,2,4-TRIAZOL-5-YL)PYRIDINE", "inchikey": "QOXVFXBSBDODCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN4S2/c14-10-1-3-11(4-2-10)19-20-13-16-12(17-18-13)9-5-7-15-8-6-9/h1-8H,(H,16,17,18)", "smiles": "Clc1ccc(SSc2n[nH]c(n2)c3ccncc3)cc1"}, {"compound_id": 3455335, "pref_name": "2-CHLORO-N-(2-ETHYL-6-METHYLPHENYL)-N-(1-PHENYLVINYL)ACETAMIDE", "inchikey": "FFYGPSFQMVIPOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO/c1-4-16-12-8-9-14(2)19(16)21(18(22)13-20)15(3)17-10-6-5-7-11-17/h5-12H,3-4,13H2,1-2H3", "smiles": "CCc1cccc(C)c1N(C(=O)CCl)C(=C)c2ccccc2"}, {"compound_id": 3195611, "pref_name": "ETHANONE, 1-PHENYL-, OXIME", "inchikey": "JHNRZXQVBKRYKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-7(9-10)8-5-3-2-4-6-8/h2-6,10H,1H3/b9-7+", "smiles": "C/C(=NO)/c1ccccc1"}, {"compound_id": 3443155, "pref_name": "(5-PHENYL-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "HYJXDEHRSZMDTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O/c25-20(16-9-12-21-13-10-16)24-19(15-6-2-1-3-7-15)14-18(23-24)17-8-4-5-11-22-17/h1-13,19H,14H2", "smiles": "O=C(N1N=C(CC1c2ccccc2)c3ccccn3)c4ccncc4"}, {"compound_id": 3458191, "pref_name": "(2S)-3-[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-4-YL)PHENYL]-2-[((2S)-2-{[(4-METHOXYPHENYL)ACETYL]AMINO}-3-PHENYLPROPANOYL)AMINO]-N-PENTYLPROPANAMIDE", "inchikey": "PRSOVSXLJYVMQB-CONSDPRKSA-N", "inchi": "InChI=1S/C35H40N4O7S/c1-3-4-8-19-36-34(42)30(21-25-11-15-27(16-12-25)29-23-47(44,45)39-33(29)41)38-35(43)31(20-24-9-6-5-7-10-24)37-32(40)22-26-13-17-28(46-2)18-14-26/h5-7,9-18,23,30-31H,3-4,8,19-22H2,1-2H3,(H,36,42)(H,37,40)(H,38,43)(H,39,41)/t30-,31-/m0/s1", "smiles": "CCCCCNC(=O)[C@H](Cc1ccc(cc1)C2=CS(=O)(=O)NC2=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccc(OC)cc4"}, {"compound_id": 3459298, "pref_name": "1,3-BIS(4-FLUOROPHENYL)-5,1'-DIHYDRO-11HDIBENZO[B,E][1,4]DIAZEPIN-11-ONE", "inchikey": "GTOIQRSJZWTDJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16F2N2O/c26-18-9-5-15(6-10-18)17-13-20(16-7-11-19(27)12-8-16)24-23(14-17)28-21-3-1-2-4-22(21)29-25(24)30/h1-14,28H,(H,29,30)", "smiles": "Fc1ccc(cc1)c2cc3Nc4ccccc4NC(=O)c3c(c2)c5ccc(F)cc5"}, {"compound_id": 3235083, "pref_name": "CARBAMIC CHLORIDE, ETHYL(5-ISOCYANATO-2-METHYLPHENYL)-", "inchikey": "JZKGLBABVFZFIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN2O2/c1-3-14(11(12)16)10-6-9(13-7-15)5-4-8(10)2/h4-6H,3H2,1-2H3", "smiles": "CCN(C(=O)Cl)c1cc(ccc1C)N=C=O"}, {"compound_id": 3194362, "pref_name": "3-(3-AMINO-3-OXOPROPYL)-2-[[1-METHYL-2-(P-TOLYL)-1H-INDOL-3-YL]AZO]BENZOTHIAZOLIUM CHLORIDE", "inchikey": "ZWZXYCGGYVNIIP-UHFFFAOYSA-N", "inchi": "InChI=1/C26H23N5OS.ClH/c1-17-11-13-18(14-12-17)25-24(19-7-3-4-8-20(19)30(25)2)28-29-26-31(16-15-23(27)32)21-9-5-6-10-22(21)33-26;/h3-14H,15-16H2,1-2H3,(H-,27,32);1H", "smiles": "[Cl-].O=C(N)CC[N+]1=C(N=NC=2C=3C=CC=CC3N(C2C4=CC=C(C=C4)C)C)SC=5C=CC=CC51"}, {"compound_id": 3439881, "pref_name": "(2E)-1-(5-METHYLTHIOPHEN-2-YL)-3-(4-PIPERIDIN-1-YLPHENYL)PROP-2-EN-1-ONE", "inchikey": "PIQISABDIQDKBY-DHZHZOJOSA-N", "inchi": "InChI=1S/C19H21NOS/c1-15-5-12-19(22-15)18(21)11-8-16-6-9-17(10-7-16)20-13-3-2-4-14-20/h5-12H,2-4,13-14H2,1H3/b11-8+", "smiles": "Cc1ccc(s1)C(=O)\\C=C\\c2ccc(cc2)N3CCCCC3"}, {"compound_id": 3228593, "pref_name": "TRIPHENYLPHOSPHONIUM 9H-FLUOREN-9-YLIDE", "inchikey": "WAIYJGWQTGVSJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H23P/c1-4-14-24(15-5-1)32(25-16-6-2-7-17-25,26-18-8-3-9-19-26)31-29-22-12-10-20-27(29)28-21-11-13-23-30(28)31/h1-23H", "smiles": "c1ccc(cc1)P(=C1c2ccccc2c2c1cccc2)(c1ccccc1)c1ccccc1"}, {"compound_id": 2125203, "pref_name": "SAQUINAVIR MESYLATE", "inchikey": "IRHXGOXEBNJUSN-YOXDLBRISA-N", "inchi": "InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1", "smiles": "CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O"}, {"compound_id": 3444836, "pref_name": "5-((BENZYL(3,4,5-TRIMETHOXYPHENYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "CDULPUKECPFWQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO5/c1-27-21-11-10-18(12-20(21)26)16-25(15-17-8-6-5-7-9-17)19-13-22(28-2)24(30-4)23(14-19)29-3/h5-14,26H,15-16H2,1-4H3", "smiles": "COc1ccc(CN(Cc2ccccc2)c3cc(OC)c(OC)c(OC)c3)cc1O"}, {"compound_id": 3441637, "pref_name": "2-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-5-(5-METHYL-2-PHENYL-2H-1,2,3-TRIAZOL-4-YL)-1,3,4-OXADIAZOLE", "inchikey": "GMWZCTDTYNQXFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N7OS/c1-8-11(19-21(18-8)10-6-4-3-5-7-10)13-16-17-14(22-13)12-9(2)15-20-23-12/h3-7H,1-2H3", "smiles": "Cc1nnsc1c2oc(nn2)c3nn(nc3C)c4ccccc4"}, {"compound_id": 3237841, "pref_name": "2,6-DI-TERT-BUTYL-A-(3,5-DI-TERT-BUTYL-4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-P-TOLYLOXY", "inchikey": "HRLDHROCDBYHAU-UHFFFAOYSA-N", "inchi": "InChI=1/C29H42O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h13-17,30H,1-12H3", "smiles": "O=C1C(=CC(=CC=2C=C(C(O)=C(C2)C(C)(C)C)C(C)(C)C)C=C1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3429692, "pref_name": "(5Z)-5-(4-DIMETHYLAMINO-BENZYLIDENE)-3-(4-METHYL-BENZYL)-THIAZOLIDINE-2,4-DIONE ", "inchikey": "WFNLNMITCCCODL-PDGQHHTCSA-N", "inchi": "InChI=1S/C20H20N2O2S/c1-14-4-6-16(7-5-14)13-22-19(23)18(25-20(22)24)12-15-8-10-17(11-9-15)21(2)3/h4-12H,13H2,1-3H3/b18-12-", "smiles": "CN(C)c1ccc(\\C=C\\2/SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1"}, {"compound_id": 3193255, "pref_name": "1,2,4,7,8-PENTACHLORODIBENZO-P-DIOXIN", "inchikey": "QUPLGUUISJOUPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-2-8-9(3-5(4)14)19-12-10(17)6(15)1-7(16)11(12)18-8/h1-3H", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC(Cl)=C3O2)C=C1Cl;Clc1cc2Oc3c(Cl)cc(Cl)c(Cl)c3Oc2cc1Cl"}, {"compound_id": 3193397, "pref_name": "3,5-DIETHYL-1,2,4-TRITHIOLANE", "inchikey": "WQXXXHMEBYGSBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3", "smiles": "CCC1SC(SS1)CC"}, {"compound_id": 3198624, "pref_name": "4-BENZYL-1-METHYL-1,2,3,6-TETRAHYDROPYRIDINE", "inchikey": "ARYZGNSJMRABMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N/c1-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-7H,8-11H2,1H3", "smiles": "CN1CCC(CC2=CC=CC=C2)=CC1"}, {"compound_id": 3430639, "pref_name": "MONURON", "inchikey": "BMLIZLVNXIYGCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)", "smiles": "CN(C)C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3233322, "pref_name": "[2-HYDROXY-3-(TETRADECYLOXY)PROPYL]DIMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "ZLILYVWPKRFJEQ-UHFFFAOYSA-M", "inchi": "InChI=1/C25H50NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-29-22-24(27)21-26(4,5)18-20-30-25(28)23(2)3;/h24,27H,2,6-22H2,1,3-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](C)(C)CC(O)COCCCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3259113, "pref_name": "2-[[2-[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]-1-METHYLETHYL]AMINO]ETHANOL", "inchikey": "PXUPYSJLILBVTG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15ClF3NO/c1-8(17-4-5-18)6-9-2-3-11(13)10(7-9)12(14,15)16/h2-3,7-8,17-18H,4-6H2,1H3", "smiles": "FC(F)(F)C1=CC(=CC=C1Cl)CC(NCCO)C"}, {"compound_id": 3231954, "pref_name": "L-DOPAQUINONE", "inchikey": "AHMIDUVKSGCHAU-LURJTMIESA-N", "inchi": "InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1", "smiles": "N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O"}, {"compound_id": 3217189, "pref_name": "FORMIC ACID, HEXYL ESTER", "inchikey": "OUGPMNMLWKSBRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3", "smiles": "CCCCCCOC=O"}, {"compound_id": 3241758, "pref_name": "2',5'-DIMETHOXYCINNAMIC ACID", "inchikey": "JPQWWJZORKTMIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H,12,13)", "smiles": "O=C(O)C=CC1=CC(OC)=CC=C1OC"}, {"compound_id": 3452316, "pref_name": "2-(3-(4-CHLOROPHENYL)-2-((3-HYDROXY-4-METHOXYBENZYLIDENE)HYDRAZONO)-2,3-DIHYDROTHIAZOL-4-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "HBXGRCHNDTWYDV-KZHFWBEPSA-N", "inchi": "InChI=1S/C23H16ClN3O4S/c1-31-22-9-2-14(10-21(22)30)12-25-26-23-27(16-5-3-15(24)4-6-16)19(13-32-23)18-11-17(28)7-8-20(18)29/h2-13,30H,1H3/b25-12+,26-23-", "smiles": "COc1ccc(\\C=N\\N=C\\2/SC=C(N2c3ccc(Cl)cc3)C4=CC(=O)C=CC4=O)cc1O"}, {"compound_id": 3216197, "pref_name": "TRIBENZYLAMINE", "inchikey": "MXHTZQSKTCCMFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2", "smiles": "C(N(CC1=CC=CC=C1)CC1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3433327, "pref_name": "3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-6-(3-NITROPHENYL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "JPNICHFNWYSMDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N7O2S2/c1-6-9(23-17-13-6)10-14-15-12-18(10)16-11(22-12)7-3-2-4-8(5-7)19(20)21/h2-5,12,15H,1H3", "smiles": "Cc1nnsc1C2=NNC3SC(=NN23)c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3457903, "pref_name": "6-METHOXY-N-(4-NITROBENZYLIDENE)BENZO[D]THIAZOL-2-AMINE", "inchikey": "IECILIDMVAQLCG-CXUHLZMHSA-N", "inchi": "InChI=1S/C15H11N3O3S/c1-21-12-6-7-13-14(8-12)22-15(17-13)16-9-10-2-4-11(5-3-10)18(19)20/h2-9H,1H3/b16-9+", "smiles": "COc1ccc2nc(\\N=C\\c3ccc(cc3)[N+](=O)[O-])sc2c1"}, {"compound_id": 3246952, "pref_name": "2-CHLORO-A-(NITROMETHYL)BENZYL ALCOHOL", "inchikey": "NSILZMQANUEUBT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8ClNO3/c9-7-4-2-1-3-6(7)8(11)5-10(12)13/h1-4,8,11H,5H2", "smiles": "O=[N+]([O-])CC(O)C=1C=CC=CC1Cl"}, {"compound_id": 3248541, "pref_name": "METHYL 2,6,10-TRIMETHYLCYCLODODECA-2,5,9-TRIEN-1-YL KETONE", "inchikey": "QWAUHUKNKGMBBD-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O/c1-13-7-5-8-14(2)11-12-17(16(4)18)15(3)10-6-9-13/h8-10,17H,5-7,11-12H2,1-4H3", "smiles": "CC(=O)C1CCC(=CCCC(=C/C/C=C1/C)C)/C"}, {"compound_id": 3220051, "pref_name": "METHYL 2-((2,2-DIMETHYL-1-OXOPROPYL)AMINO)BENZOATE", "inchikey": "TWDCYCSGTBPHFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO3/c1-13(2,3)12(16)14-10-8-6-5-7-9(10)11(15)17-4/h5-8H,1-4H3,(H,14,16)", "smiles": "COC(=O)c1c(NC(=O)C(C)(C)C)cccc1"}, {"compound_id": 3236496, "pref_name": "2-OLEAMIDO-1,3-OCTA- DECANEDIOL", "inchikey": "MJQIARGPQMNBGT-ZCXUNETKSA-N", "inchi": "InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,34-35,38-39H,3-16,19-33H2,1-2H3,(H,37,40)/b18-17-", "smiles": "CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3261319, "pref_name": "2-BUTENOIC ACID, 3-[[[(1,1-DIMETHYLETHYL)AMINO]CARBONYL]AMINO]-, METHYL ESTER", "inchikey": "UXOROTUGAADVMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2O3/c1-7(6-8(13)15-5)11-9(14)12-10(2,3)4/h6H,1-5H3,(H2,11,12,14)/b7-6+", "smiles": "COC(=O)/C=C(C)/NC(=O)NC(C)(C)C"}, {"compound_id": 3252073, "pref_name": "2,5-DICHLORO-4-[4-[(4-CHLOROPHENYL)AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "ZGJOYJOGEVRBHB-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11Cl3N4O4S/c1-8-15(21-20-10-4-2-9(17)3-5-10)16(24)23(22-8)13-6-12(19)14(7-11(13)18)28(25,26)27/h2-7,15H,1H3,(H,25,26,27)", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=C(Cl)C=C2)C3=CC(Cl)=C(C=C3Cl)S(=O)(=O)O"}, {"compound_id": 2123594, "pref_name": "DARIFENACIN HYDROBROMIDE", "inchikey": "UQAVIASOPREUIT-VQIWEWKSSA-N", "inchi": "InChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1", "smiles": "Br.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1"}, {"compound_id": 3193436, "pref_name": "TRISODIUM 4-[[4-CHLORO-6-[(2-METHYL-4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-[[1-(2,5-DICHLORO-4-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE", "inchikey": "NMXIYULPLGQHTR-UHFFFAOYSA-K", "inchi": "InChI=1/C26H20Cl3N9O10S3.3Na/c1-11-7-14(49(40,41)42)4-5-17(11)31-26-33-24(29)32-25(34-26)30-13-3-6-20(50(43,44)45)18(8-13)35-36-22-12(2)37-38(23(22)39)19-9-16(28)21(10-15(19)27)51(46,47)48;;;/h3-10,22H,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,30,31,32,33,34);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)NC4=CC=C(C=C4C)S(=O)(=O)[O-])C5=CC(Cl)=C(C=C5Cl)S(=O)(=O)[O-]"}, {"compound_id": 3428083, "pref_name": "2-(1-((S)-2-MERCAPTO-4-(METHYLTHIO)BUTANAMIDO)CYCLOPENTANECARBOXAMIDO)-3-(6-(THIOPHEN-3-YL)PYRIDIN-3-YL)PROPANOIC ACID ", "inchikey": "XPAWVCVASPXXHE-GGYWPGCISA-N", "inchi": "InChI=1S/C23H29N3O4S3/c1-32-10-7-19(31)20(27)26-23(8-2-3-9-23)22(30)25-18(21(28)29)12-15-4-5-17(24-13-15)16-6-11-33-14-16/h4-6,11,13-14,18-19,31H,2-3,7-10,12H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t18?,19-/m0/s1", "smiles": "CSCC[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(nc2)c3ccsc3)C(=O)O"}, {"compound_id": 3453257, "pref_name": "2-((6-CHLOROPYRIDIN-3-YL)METHOXY)-N-OTOLYLBENZAMIDE", "inchikey": "XFDHGUHTNRNPIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN2O2/c1-14-6-2-4-8-17(14)23-20(24)16-7-3-5-9-18(16)25-13-15-10-11-19(21)22-12-15/h2-12H,13H2,1H3,(H,23,24)", "smiles": "Cc1ccccc1NC(=O)c2ccccc2OCc3ccc(Cl)nc3"}, {"compound_id": 3231115, "pref_name": "2-(HYDROXYMETHYL)-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "MNSGOOCAMMSKGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2", "smiles": "OCN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3450069, "pref_name": "5-[[4-(4-CHLOROPHENOXYACETYL)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "UCKPJTNTMAEZJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O4S/c19-12-3-7-13(8-4-12)24-10-16(22)25-14-5-1-11(2-6-14)9-15-17(23)21-18(26)20-15/h1-8,15H,9-10H2,(H2,20,21,23,26)", "smiles": "Clc1ccc(OCC(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2)cc1"}, {"compound_id": 3437027, "pref_name": "1,3,8-TRIHYDROXY-9-(3-METHYLBUT-2-ENYL)-7-(3-METHYLBUT-2-ENYLOXY)-4-(2-METHYLBUT-3-EN-2-YL)-11H-BENZOFURO[3,2-B]CHROMEN-11-ONE", "inchikey": "RUXUURXSLFVNJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32O7/c1-8-30(6,7)23-20(32)14-19(31)22-25(34)29-27(37-28(22)23)18-13-21(35-12-11-16(4)5)24(33)17(26(18)36-29)10-9-15(2)3/h8-9,11,13-14,31-33H,1,10,12H2,2-7H3", "smiles": "CC(=CCOc1cc2c3Oc4c(C(=O)c3oc2c(CC=C(C)C)c1O)c(O)cc(O)c4C(C)(C)C=C)C"}, {"compound_id": 3204984, "pref_name": "1-{[2-(2,4,6-TRICHLOROPHENOXY)ETHYL]AMINO}PROPAN-2-OL", "inchikey": "CCROUVCATXGAFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14Cl3NO2/c1-7(16)6-15-2-3-17-11-9(13)4-8(12)5-10(11)14/h4-5,7,15-16H,2-3,6H2,1H3", "smiles": "CC(O)CNCCOC1=C(Cl)C=C(Cl)C=C1Cl"}, {"compound_id": 3455323, "pref_name": "2-CHLORO-N-ISOPROPYL-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "NMQAOOCJMWYASE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClNO/c1-11(2)15(13-8-6-5-7-9-13)17(12(3)4)14(18)10-16/h5-9,12H,10H2,1-4H3", "smiles": "CC(C)N(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3220205, "pref_name": "4-(PROPYLTHIO)BENZENE-1,2-DIAMINE HYDROCHLORIDE", "inchikey": "WEXOIPBOPIVXDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2S.ClH/c1-2-5-12-7-3-4-8(10)9(11)6-7;/h3-4,6H,2,5,10-11H2,1H3;1H", "smiles": "Cl.S(C1=CC=C(N)C(N)=C1)CCC"}, {"compound_id": 3443555, "pref_name": "(E)-5-(3-BROMO-4,5-DIHYDROXYSTYRYL)BENZENE-1,2,3-TRIOL", "inchikey": "ZYTZMRDZNJJENR-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H11BrO5/c15-9-3-7(4-10(16)13(9)19)1-2-8-5-11(17)14(20)12(18)6-8/h1-6,16-20H/b2-1+", "smiles": "Oc1cc(\\C=C\\c2cc(O)c(O)c(Br)c2)cc(O)c1O"}, {"compound_id": 2320191, "pref_name": "PIPERIDOLATE", "inchikey": "KTHVBAZBLKXIHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3", "smiles": "CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1"}, {"compound_id": 3454469, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-IODOBENZOYL)BENZOHYDRAZIDE", "inchikey": "XVGIYJFMSOEXKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClIN2O2/c1-18(2,3)22(17(24)14-6-4-5-7-15(14)19)21-16(23)12-8-10-13(20)11-9-12/h4-11H,1-3H3,(H,21,23)", "smiles": "CC(C)(C)N(NC(=O)c1ccc(I)cc1)C(=O)c2ccccc2Cl"}, {"compound_id": 3245676, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 6 EO", "inchikey": "LAFAMODOVJWAHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-24-37-22-20-35-18-16-33-14-12-28(31)38-26-27(30)25-29/h27,29-30H,2-26H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3229935, "pref_name": "CARMANTADINE", "inchikey": "VPBLOJFGPORKQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c16-13(17)12-1-2-15(12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,1-8H2,(H,16,17)", "smiles": "OC(=O)C1CCN1C12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3446849, "pref_name": "2-BROMO-1-(6-CHLORONAPHTHALEN-2-YL)ETHANONE", "inchikey": "GLGLDCAEBTYHRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8BrClO/c13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10/h1-6H,7H2", "smiles": "Clc1ccc2cc(ccc2c1)C(=O)CBr"}, {"compound_id": 2128452, "pref_name": "THIOPENTAL", "inchikey": "IUJDSEJGGMCXSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)", "smiles": "CCCC(C)C1(CC)C(=O)NC(=S)NC1=O"}, {"compound_id": 3199807, "pref_name": "DODECYLPENTADECYL ACRYLATE", "inchikey": "UTMCSDLQVRFUET-UHFFFAOYSA-N", "inchi": "InChI=1/C30H58O2/c1-4-7-9-11-13-15-17-18-20-22-24-26-28-29(32-30(31)6-3)27-25-23-21-19-16-14-12-10-8-5-2/h6,29H,3-5,7-28H2,1-2H3", "smiles": "O=C(OC(CCCCCCCCCCCC)CCCCCCCCCCCCCC)C=C"}, {"compound_id": 3225382, "pref_name": "STEARYL BEHENATE", "inchikey": "GAQPWOABOQGPKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3202449, "pref_name": "N-PHENYLBENZOHYDROXAMIC ACID", "inchikey": "YLYIXDZITBMCIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H", "smiles": "ON(C(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3445045, "pref_name": "5-(((4-BROMOPHENETHYL)(3-CHLOROBENZYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "DUVMHFOXMZOQNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23BrClNO2/c1-28-23-10-7-19(14-22(23)27)16-26(15-18-3-2-4-21(25)13-18)12-11-17-5-8-20(24)9-6-17/h2-10,13-14,27H,11-12,15-16H2,1H3", "smiles": "COc1ccc(CN(CCc2ccc(Br)cc2)Cc3cccc(Cl)c3)cc1O"}, {"compound_id": 3216319, "pref_name": "2-(((2-((HYDROXYMETHYL)(2-((1-OXOALLYL)AMINO)ETHYL)AMINO)ETHYL)AMINO)CARBONYL)BENZOIC ACID", "inchikey": "XOXLECXVXJHGCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O5/c1-2-14(21)17-7-9-19(11-20)10-8-18-15(22)12-5-3-4-6-13(12)16(23)24/h2-6,20H,1,7-11H2,(H,17,21)(H,18,22)(H,23,24)", "smiles": "OCN(CCNC(=O)C=C)CCNC(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3456642, "pref_name": "(Z)-2-PHTHALIMIDO-2-BUTENOIC ACID", "inchikey": "ONLWHECOPCAXMD-MBXJOHMKSA-N", "inchi": "InChI=1S/C12H9NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h2-6H,1H3,(H,16,17)/b9-2-", "smiles": "C\\C=C(/N1C(=O)c2ccccc2C1=O)\\C(=O)O"}, {"compound_id": 3216878, "pref_name": "4-FLUORO-A-METHYLBENZYLAMINE", "inchikey": "QGCLEUGNYRXBMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10FN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3", "smiles": "FC1=CC=C(C=C1)C(N)C"}, {"compound_id": 3261257, "pref_name": "2-NITROPHENYL BUTYRATE", "inchikey": "DMBLCROMMOZRCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO4/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14/h3-4,6-7H,2,5H2,1H3", "smiles": "CCCC(=O)Oc1ccccc1[N+](=O)[O-]"}, {"compound_id": 3251761, "pref_name": "2,4,5-TRICHLOROPHENOXYACETIC ACID", "inchikey": "SMYMJHWAQXWPDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)", "smiles": "OC(=O)COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3205272, "pref_name": "SODIUM 6-AMINO-5-[(2,5-DICHLOROPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "LGWUKZYAVWSXMP-UHFFFAOYSA-M", "inchi": "InChI=1/C16H11Cl2N3O4S.Na/c17-9-2-3-11(18)13(6-9)20-21-16-12(19)4-1-8-5-10(26(23,24)25)7-14(22)15(8)16;/h1-7,22H,19H2,(H,23,24,25);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC3=CC(Cl)=CC=C3Cl)=C1"}, {"compound_id": 3197187, "pref_name": "O-(TRIFLUOROMETHYL)ANILINE", "inchikey": "VBLXCTYLWZJBKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F3N/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2", "smiles": "Nc1ccccc1C(F)(F)F"}, {"compound_id": 3259836, "pref_name": "[3S-[3A,6A(R*)]-TETRAHYDRO-2,2,6-TRIMETHYL-6-(4-METHYL-3-CYCLOHEXEN-1-YL)-2H-PYRAN-3-OL", "inchikey": "WJHRAVIQWFQMKF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3", "smiles": "OC1CCC(OC1(C)C)(C)C2CC=C(C)CC2"}, {"compound_id": 3248816, "pref_name": "4-(N'-(3,5-DIMETHYLBENZOYL-N-(1,1-DIMETHYLETHYL)HYDRAZINOCARBONYL)PHENYL ACETIC ACID", "inchikey": "QWBPAVBETVFMQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-14-10-15(2)12-18(11-14)21(28)24(22(3,4)5)23-20(27)17-8-6-16(7-9-17)13-19(25)26/h6-12H,13H2,1-5H3,(H,23,27)(H,25,26)", "smiles": "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc(CC(O)=O)cc1)C(C)(C)C"}, {"compound_id": 3253370, "pref_name": "9-FLUORO-11\u00df,17-DIHYDROXY-6A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17-ACETATE", "inchikey": "YRFXGQHBPBMFHW-SBTZIJSASA-N", "inchi": "InChI=1/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)C(C)CC3C4CCC(OC(=O)C)(C(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3193268, "pref_name": "SODIUM 5-ETHOXY-2-[[4-(PHENYLAZO)PHENYL]AZO]BENZENESULPHONATE", "inchikey": "MJUTTWJVTUFSQX-UHFFFAOYSA-M", "inchi": "InChI=1/C20H18N4O4S.Na/c1-2-28-18-12-13-19(20(14-18)29(25,26)27)24-23-17-10-8-16(9-11-17)22-21-15-6-4-3-5-7-15;/h3-14H,2H2,1H3,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(OCC)=CC=C1N=NC2=CC=C(N=NC=3C=CC=CC3)C=C2"}, {"compound_id": 3250793, "pref_name": "METHYL L-PROLINATE", "inchikey": "BLWYXBNNBYXPPL-YFKPBYRVSA-N", "inchi": "InChI=1/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3", "smiles": "O=C(OC)C1NCCC1"}, {"compound_id": 3438307, "pref_name": "4-(5-(4-FLUOROPHENYL)-4H-[1,2,4]TRIAZOL-3-YLMETHOXY)-2HCHROMEN-2-ONE", "inchikey": "VTSQPZKUZNRRIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12FN3O3/c19-12-7-5-11(6-8-12)18-20-16(21-22-18)10-24-15-9-17(23)25-14-4-2-1-3-13(14)15/h1-9H,10H2,(H,20,21,22)", "smiles": "Fc1ccc(cc1)c2nnc(COC3=CC(=O)Oc4ccccc34)[nH]2"}, {"compound_id": 2127566, "pref_name": "NOREPINEPHRINE", "inchikey": "SFLSHLFXELFNJZ-QMMMGPOBSA-N", "inchi": "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1", "smiles": "NC[C@H](O)c1ccc(O)c(O)c1"}, {"compound_id": 3252054, "pref_name": "ISOTETRANDINE", "inchikey": "WVTKBKWTSCPRNU-XZWHSSHBSA-N", "smiles": "CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC"}, {"compound_id": 3246628, "pref_name": "ETHYL N-[[1-(1-METHYLPROPYL)CYCLOHEPTYL]CARBONYL]GLYCINATE", "inchikey": "IQLBHPALSIJIPG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H29NO3/c1-4-13(3)16(10-8-6-7-9-11-16)15(19)17-12-14(18)20-5-2/h13H,4-12H2,1-3H3,(H,17,19)", "smiles": "O=C(OCC)CNC(=O)C1(CCCCCC1)C(C)CC"}, {"compound_id": 3205833, "pref_name": "(Z)-4-DECENOL", "inchikey": "VUNFOJWKJSYIDH-SREVYHEPSA-N", "inchi": "InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,11H,2-5,8-10H2,1H3", "smiles": "OCCCC=CCCCCC"}, {"compound_id": 3239185, "pref_name": "3,3-DICHLORO-5-HEXYLDIHYDROFURAN-2(3H)-ONE", "inchikey": "PBHSEXXLSTYNIM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16Cl2O2/c1-2-3-4-5-6-8-7-10(11,12)9(13)14-8/h8H,2-7H2,1H3", "smiles": "O=C1OC(CCCCCC)CC1(Cl)Cl"}, {"compound_id": 3436005, "pref_name": "3-(4-METHOXYPHENYL)-5-(2-METHOXYPHENYL)AMINO-6-(2-METHOXYPHENYL)THIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "LBTDVSZBMHWXTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N4O4S2/c1-32-17-14-12-16(13-15-17)29-23-22(36-26(29)35)24(31)30(19-9-5-7-11-21(19)34-3)25(28-23)27-18-8-4-6-10-20(18)33-2/h4-15H,1-3H3,(H,27,28)", "smiles": "COc1ccc(cc1)N2C(=S)SC3=C2N=C(Nc4ccccc4OC)N(C3=O)c5ccccc5OC"}, {"compound_id": 3206045, "pref_name": "METHYL 3-CHLOROPERFLUOROPROPANOATE", "inchikey": "YHMRYDXPCZSESQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClF4O2/c1-11-2(10)3(6,7)4(5,8)9/h1H3", "smiles": "COC(=O)C(F)(F)C(F)(F)Cl"}, {"compound_id": 3212409, "pref_name": "BENZOIC ACID, 2,3,4,5-TETRACHLORO-6-CYANO-, METHYL ESTER", "inchikey": "XYQXGZLLGNQFSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3Cl4NO2/c1-16-9(15)4-3(2-14)5(10)7(12)8(13)6(4)11/h1H3", "smiles": "COC(=O)c1c(C#N)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3206262, "pref_name": "BUTYLCHLORODIMETHYLSILANE", "inchikey": "MXOSTENCGSDMRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15ClSi/c1-4-5-6-8(2,3)7/h4-6H2,1-3H3", "smiles": "CCCC[Si](C)(C)Cl"}, {"compound_id": 3253621, "pref_name": "N,N,N',N''-TETRAMETHYLPHOSPHORAMID", "inchikey": "IQICYUQNNRAIMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H14N3OP/c1-5-9(8,6-2)7(3)4/h1-4H3,(H2,5,6,8)", "smiles": "CNP(=O)(NC)N(C)C"}, {"compound_id": 3205946, "pref_name": "ISODECYL ISOOCTYL ADIPATE", "inchikey": "IHXYISPZQCLSIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O4/c1-21(2)15-9-6-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-10-16-22(3)4/h21-22H,5-20H2,1-4H3", "smiles": "CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C"}, {"compound_id": 3255718, "pref_name": "IODOTHIOURACIL", "inchikey": "BEOPKOVJYWMVEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3IN2OS/c5-2-1-6-4(9)7-3(2)8/h1-2H,(H,7,8,9)", "smiles": "[Na+].I[C-]1C=NC(=S)NC1=O"}, {"compound_id": 3209743, "pref_name": "BIS[O,O-BIS(TETRAPROPYLENEPHENYL) PHOSPHORODITHIOATO-\u039aS,\u039aS']ZINC", "inchikey": "PPHMMPMJCWQDOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H59O2PS2/c1-9-13-27(5)35(15-11-3)29(7)25-31-17-21-33(22-18-31)37-39(40,41)38-34-23-19-32(20-24-34)26-30(8)36(16-12-4)28(6)14-10-2/h17-24,27-30,35-36H,9-16,25-26H2,1-8H3,(H,40,41)", "smiles": "CCCC(C)C(CCC)C(C)Cc1ccc(OP(S)(=S)Oc2ccc(CC(C)C(CCC)C(C)CCC)cc2)cc1"}, {"compound_id": 3455995, "pref_name": "BENZYL DIMETHYLCARBAMATE", "inchikey": "RSQKOKVVSFQCQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-11(2)10(12)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3", "smiles": "CN(C)C(=O)OCc1ccccc1"}, {"compound_id": 3426983, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-BIS(ACETYLOXY)-15-{[(2R,3S)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}-2-HYDROXY-3-PHENYLPROPANOYL]OXY}-1,9-DIHYDROXY-11-METHOXY-10,14,17,17-TETRAMETHYL-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "ADGZZAZHUZLMGW-VLOJTDBXSA-N", "inchi": "InChI=1S/C46H59NO15/c1-24-29(59-40(53)34(51)33(27-17-13-11-14-18-27)47-41(54)62-42(4,5)6)22-46(55)38(60-39(52)28-19-15-12-16-20-28)36-44(9,30(50)21-31-45(36,23-57-31)61-26(3)49)37(56-10)35(58-25(2)48)32(24)43(46,7)8/h11-20,29-31,33-38,50-51,55H,21-23H2,1-10H3,(H,47,54)/t29-,30-,31+,33-,34+,35+,36-,37-,38-,44+,45-,46+/m0/s1", "smiles": "CO[C@H]1[C@H](OC(=O)C)C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]14C)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6"}, {"compound_id": 2129872, "pref_name": "TESOFENSINE", "inchikey": "VCVWXKKWDOJNIT-ZOMKSWQUSA-N", "inchi": "InChI=1S/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3/t12-,13+,14+,17+/m0/s1", "smiles": "CCOC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C"}, {"compound_id": 3439533, "pref_name": "4-(3-(2-(DIMETHYLAMINO)ETHYLTHIO)-1H-1,2,4-TRIAZOL-5-YL)PHENOL", "inchikey": "BFZHUBOFAVHIFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4OS/c1-16(2)7-8-18-12-13-11(14-15-12)9-3-5-10(17)6-4-9/h3-6,17H,7-8H2,1-2H3,(H,13,14,15)", "smiles": "CN(C)CCSc1n[nH]c(n1)c2ccc(O)cc2"}, {"compound_id": 3234380, "pref_name": "DIPENTAERYTHRITOL PENTAACRYLATE", "inchikey": "INXWLSDYDXPENO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32O12/c1-6-19(27)33-14-24(11-26,15-34-20(28)7-2)12-32-13-25(16-35-21(29)8-3,17-36-22(30)9-4)18-37-23(31)10-5/h6-10,26H,1-5,11-18H2", "smiles": "OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3258546, "pref_name": "2-ETHOXY-1,3,3-TRIMETHYLBICYCLO[2.2.1]HEPTANE", "inchikey": "OGKAJQBGLDYVDV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-5-13-10-11(2,3)9-6-7-12(10,4)8-9/h9-10H,5-8H2,1-4H3", "smiles": "O(CC)C1C(C)(C)C2CCC1(C)C2"}, {"compound_id": 3225530, "pref_name": "POTASSIUM 5-OXO-1-PHENYL-2-THIOXOIMIDAZOLIDINE-4-METHANESULPHONATE", "inchikey": "KQOCXOAFBZCYRF-UHFFFAOYSA-M", "inchi": "InChI=1/C10H10N2O4S2.K/c13-9-8(6-18(14,15)16)11-10(17)12(9)7-4-2-1-3-5-7;/h1-5,8H,6H2,(H,11,17)(H,14,15,16);/q;+1/p-1", "smiles": "[K+].O=C1N(C=2C=CC=CC2)C(=S)NC1CS(=O)(=O)[O-]"}, {"compound_id": 2127761, "pref_name": "PF-00610355", "inchikey": "YPHDIMUXXABSSO-YTTGMZPUSA-N", "inchi": "InChI=1S/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/t32-/m0/s1", "smiles": "CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1"}, {"compound_id": 3197657, "pref_name": "PINNATOXIN D", "inchikey": "MRPUCWZEBLNKPU-KQWAEFIISA-N", "inchi": 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3194464, "pref_name": "NADIDE", "inchikey": "BAWFJGJZGIEFAR-NNYOXOHSSA-N", "inchi": "InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1", "smiles": "NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O"}, {"compound_id": 3221447, "pref_name": "2-({2-[4-(2,4,5-TRIMETHYLHEXAN-3-YL)PHENOXY]ETHOXY}METHYL)OXIRANE", "inchikey": "APXQLCRMCHDETR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O3/c1-14(2)16(5)20(15(3)4)17-6-8-18(9-7-17)22-11-10-21-12-19-13-23-19/h6-9,14-16,19-20H,10-13H2,1-5H3", "smiles": "CC(C)C(C)C(C(C)C)c1ccc(OCCOCC2CO2)cc1"}, {"compound_id": 3241865, "pref_name": "EPOTHILONE B", "inchikey": "QXRSDHAAWVKZLJ-PVYNADRNSA-N", "inchi": 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"C[C@@H]1O[C@H](C[C@@H]([C@@H]1O[S](C)(=O)=O)N2CC2)O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6ccccc6C(=O)c5c(O)c34)C(C)=O"}, {"compound_id": 3195742, "pref_name": "2-(2,6-DIMETHYLHEPTA-1,5-DIENYL)-4-METHYL-1,3-DIOXANE", "inchikey": "TXTBETUBCFNUNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-11(2)6-5-7-12(3)10-14-15-9-8-13(4)16-14/h6,10,13-14H,5,7-9H2,1-4H3", "smiles": "O1CCC(OC1C=C(C)CCC=C(C)C)C"}, {"compound_id": 3445742, "pref_name": "ETHYL 3-(3-BENZYL-1-(2-HYDROXYBENZYL)UREIDO)-3-((5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "KWCQVGGQQGRCEO-DGBMOVMRSA-N", "inchi": "InChI=1S/C28H36N2O8/c1-5-35-22(32)15-20(23-24(34-4)25-26(36-23)38-28(2,3)37-25)30(17-19-13-9-10-14-21(19)31)27(33)29-16-18-11-7-6-8-12-18/h6-14,20,23-26,31H,5,15-17H2,1-4H3,(H,29,33)/t20?,23-,24+,25-,26-/m1/s1", "smiles": "CCOC(=O)CC([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N(Cc3ccccc3O)C(=O)NCc4ccccc4"}, {"compound_id": 3253810, "pref_name": "2,4,6-TRIBROMOSTYRENE", "inchikey": "ICKFOGODAXJVSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Br3/c1-2-6-7(10)3-5(9)4-8(6)11/h2-4H,1H2", "smiles": "Brc1cc(Br)c(C=C)c(Br)c1"}, {"compound_id": 3214742, "pref_name": "ETHYLENE GLYCOL DINITRATE", "inchikey": "UQXKXGWGFRWILX-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4N2O6/c5-3(6)9-1-2-10-4(7)8/h1-2H2", "smiles": "[O-][N+](=O)OCCO[N+]([O-])=O"}, {"compound_id": 3193024, "pref_name": "1H,1H,3H-PERFLUOROBUTYL 2-METHYLACRYLATE", "inchikey": "DFVPUWGVOPDJTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8F6O2/c1-4(2)5(15)16-3-7(10,11)6(9)8(12,13)14/h6H,1,3H2,2H3", "smiles": "CC(=C)C(=O)OCC(F)(F)C(F)C(F)(F)F"}, {"compound_id": 3443736, "pref_name": "1-(4-BENZOYL-1,5-DIPHENYL-1H-PYRAZOL-3-OYL)-SULFAMIDE", "inchikey": "UEHURQNSYWSSCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N4O4S/c24-32(30,31)26-23(29)20-19(22(28)17-12-6-2-7-13-17)21(16-10-4-1-5-11-16)27(25-20)18-14-8-3-9-15-18/h1-15H,(H,26,29)(H2,24,30,31)", "smiles": "NS(=O)(=O)NC(=O)c1nn(c2ccccc2)c(c3ccccc3)c1C(=O)c4ccccc4"}, {"compound_id": 3429259, "pref_name": "ALPHA-CYPERMETHRIN", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3", "smiles": "CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2"}, {"compound_id": 3253559, "pref_name": "EPSILON-METHYL-EPSILON-CAPROLACTONE", "inchikey": "WZRNGGFHDMOCEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-6-4-2-3-5-7(8)9-6/h6H,2-5H2,1H3", "smiles": "CC1CCCCC(=O)O1"}, {"compound_id": 3203945, "pref_name": "PYRAZINE, CHLORO-", "inchikey": "GELVZYOEQVJIRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClN2/c5-4-3-6-1-2-7-4/h1-3H", "smiles": "Clc1cnccn1"}, {"compound_id": 3246059, "pref_name": "2-[4,5-DIHYDRO-3-METHYL-4-[[4-[[4-[[2-METHYL-4-[(2,5,6-TRICHLOROPYRIMIDIN-4-YL)AMINO]PHENYL]AZO]BENZOYL]AMINO]-2-SULPHOPHENYL]AZO]-5-OXO-1H-PYRAZOL-1-YL]BENZENE-1,4-DISULPHONIC ACID", "inchikey": "XDPRLVPAYAGRLO-UHFFFAOYSA-N", "inchi": "InChI=1/C34H25Cl3N10O11S3/c1-16-13-20(38-31-28(35)30(36)40-34(37)41-31)7-10-23(16)43-42-19-5-3-18(4-6-19)32(48)39-21-8-11-24(27(14-21)61(56,57)58)44-45-29-17(2)46-47(33(29)49)25-15-22(59(50,51)52)9-12-26(25)60(53,54)55/h3-15,29H,1-2H3,(H,39,48)(H,38,40,41)(H,50,51,52)(H,53,54,55)(H,56,57,58)", "smiles": "O=C(NC1=CC=C(N=NC2C(=O)N(N=C2C)C3=CC(=CC=C3S(=O)(=O)O)S(=O)(=O)O)C(=C1)S(=O)(=O)O)C4=CC=C(N=NC5=CC=C(C=C5C)NC=6N=C(Cl)N=C(Cl)C6Cl)C=C4"}, {"compound_id": 3221970, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(5-CHLORO-2-METHOXYPHENYL)-3-HYDROXY-4-[[2-METHOXY-5-[(PHENYLAMINO)CARBONYL]PHENYL]AZO]-", "inchikey": "IBHCUBFBUGYOHF-UHFFFAOYSA-N", "inchi": "InChI=1/C32H25ClN4O5/c1-41-27-15-13-21(33)18-25(27)35-32(40)24-16-19-8-6-7-11-23(19)29(30(24)38)37-36-26-17-20(12-14-28(26)42-2)31(39)34-22-9-4-3-5-10-22/h3-18,38H,1-2H3,(H,34,39)(H,35,40)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=C(OC)C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC(Cl)=CC=C5OC)=C2"}, {"compound_id": 2127078, "pref_name": "JNJ-18038683", "inchikey": "UKJPMZGILXATGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2", "smiles": "Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1"}, {"compound_id": 3431419, "pref_name": "BREVIANAMIDE F", "inchikey": "RYFZBPVMVYTEKZ-KBPBESRZSA-N", "inchi": "InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1", "smiles": "O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N4CCC[C@@H]14"}, {"compound_id": 3241989, "pref_name": "3\u00df-BROMOCHOLEST-5-ENE", "inchikey": "WDRGNJZPWVRVSN-DPAQBDIFSA-N", "inchi": "InChI=1/C27H45Br/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3", "smiles": "BrC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1"}, {"compound_id": 3451293, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(4-CHLOROPHENYL)ACETAMIDE", "inchikey": "CDTPFBYATTUIHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40ClN7O/c1-20-13-21(2)17-38(16-20)30-35-29(36-31(37-30)39-18-22(3)14-23(4)19-39)24-5-9-26(10-6-24)33-15-28(40)34-27-11-7-25(32)8-12-27/h5-12,20-23,33H,13-19H2,1-4H3,(H,34,40)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4ccc(Cl)cc4)cc3)N5CC(C)CC(C)C5"}, {"compound_id": 3448309, "pref_name": "TRANS-2-(2,4-DICHLOROPHENYL)-5-(3-(2,2-DICHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)-1,3,4-OXADIAZOLE", "inchikey": "BDPATPYQDOSCIU-JOYOIKCWSA-N", "inchi": "InChI=1S/C15H12Cl4N2O/c1-15(2)9(6-11(18)19)12(15)14-21-20-13(22-14)8-4-3-7(16)5-10(8)17/h3-6,9,12H,1-2H3/t9-,12+/m0/s1", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1c2oc(nn2)c3ccc(Cl)cc3Cl"}, {"compound_id": 2130255, "pref_name": "ARTEMETHER", "inchikey": "SXYIRMFQILZOAM-HVNFFKDJSA-N", "inchi": "InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1", "smiles": "CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3"}, {"compound_id": 3251961, "pref_name": "3-(ISOPROPYL)-1,1,2,6-TETRAMETHYLINDAN", "inchikey": "JLVMQRKTHPQUBM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24/c1-10(2)15-12(4)16(5,6)14-9-11(3)7-8-13(14)15/h7-10,12,15H,1-6H3", "smiles": "C=1C=C2C(=CC1C)C(C)(C)C(C)C2C(C)C"}, {"compound_id": 3210728, "pref_name": "1,3-DIPHENYL-2H-CYCLOPENTA(L)PHENANTHREN-2-ONE", "inchikey": "MNSDGJFEKUKHGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18O/c30-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(29)20-13-5-2-6-14-20/h1-18H", "smiles": "O=C1C(=c2c(=C1c1ccccc1)c1c(cccc1)c1ccccc21)c1ccccc1"}, {"compound_id": 3122985, "pref_name": "6,7-DIHYDRO-5H-PYRROLO[3,4-B]PYRIDINE", "inchikey": "SJMNQXLXIIXDDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2/c1-2-6-4-8-5-7(6)9-3-1/h1-3,8H,4-5H2", "smiles": "c1cnc2c(c1)CNC2"}, {"compound_id": 3221790, "pref_name": "2-BUTANONE PEROXIDE", "inchikey": "WFUGQJXVXHBTEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O6/c1-5-7(3,11-9)13-14-8(4,6-2)12-10/h9-10H,5-6H2,1-4H3", "smiles": "CCC(C)(OO)OOC(C)(CC)OO"}, {"compound_id": 3195323, "pref_name": "1-(2,5-XYLYL)PIPERAZINE", "inchikey": "YRIFWVMRUFKWLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2/c1-10-3-4-11(2)12(9-10)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3", "smiles": "Cc1cc(N2CC[NH2+]CC2)c(C)cc1"}, {"compound_id": 3246385, "pref_name": "N-[2-[(2-CYANO-4,6-DINITROPHENYL)AZO]-5-[ETHYL(3-PHENYLPROPYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "CYYCCUUGSBQUBI-UHFFFAOYSA-N", "inchi": "InChI=1/C26H25N7O5/c1-3-31(13-7-10-19-8-5-4-6-9-19)21-11-12-23(24(15-21)28-18(2)34)29-30-26-20(17-27)14-22(32(35)36)16-25(26)33(37)38/h4-6,8-9,11-12,14-16H,3,7,10,13H2,1-2H3,(H,28,34)", "smiles": "N#CC=1C=C(C=C(C1N=NC2=CC=C(C=C2NC(=O)C)N(CC)CCCC=3C=CC=CC3)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3222196, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36-DODECAOXADOPENTACONTAN-1-OL", "inchikey": "DVCJBXDDMHZFDE-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3193434, "pref_name": "2,2-DIMETHYLPROPANE-1,3-DIYL PHTHALATE", "inchikey": "ICUVLDRIHMJXMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O4/c1-13(2)7-16-11(14)9-5-3-4-6-10(9)12(15)17-8-13/h3-6H,7-8H2,1-2H3", "smiles": "CC1(C)COC(=O)c2ccccc2C(=O)OC1"}, {"compound_id": 3237382, "pref_name": "ADHYPERFORIN", "inchikey": "MGKCAFQXBAFOSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3", "smiles": "CCC(C)C(=O)C12C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O"}, {"compound_id": 3210506, "pref_name": "7-HYDROXY-3,7-DIMETHYLNONAN-1-AL", "inchikey": "NGLHIEHGYBVVRF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-4-11(3,13)8-5-6-10(2)7-9-12/h9-10,13H,4-8H2,1-3H3", "smiles": "O=CCC(C)CCCC(O)(C)CC"}, {"compound_id": 2322324, "pref_name": "LY404039", "inchikey": "AVDUGNCTZRCAHH-MDASVERJSA-N", "inchi": "InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1", "smiles": "N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21"}, {"compound_id": 3219768, "pref_name": "N,N-DIMETHYLDODECYLAMINE-N-OXIDE", "inchikey": "SYELZBGXAIXKHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3", "smiles": "CCCCCCCCCCCC[N+](C)(C)[O-]"}, {"compound_id": 3207975, "pref_name": "CALCIUM DICHLOROPHTHALATE", "inchikey": "CJPQSIRMFDFTSH-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H5ClO3.Ca/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;/h2*1-4H,(H,11,12);/q;;+2/p-2", "smiles": "[Ca+2].O=C(Cl)c1ccccc1C([O-])=O.[O-]C(=O)c1ccccc1C(Cl)=O"}, {"compound_id": 3219128, "pref_name": "2H-PYRAN-2,6(3H)-DIONE, DIHYDRO-4,4-DIMETHYL-", "inchikey": "HIJQFTSZBHDYKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O3/c1-7(2)3-5(8)10-6(9)4-7/h3-4H2,1-2H3", "smiles": "CC1(C)CC(=O)OC(=O)C1"}, {"compound_id": 3453481, "pref_name": "METHYL 2-(2-((3-(4-FLUOROPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "DQEPEXSXIOYITL-XMHGGMMESA-N", "inchi": "InChI=1S/C22H21FN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b19-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(F)cc3"}, {"compound_id": 3457777, "pref_name": "N-(2,5-DIMETHYL-PHENYL)-4-(1H-INDOL-3-YLAZO)-BENZAMIDE", "inchikey": "PZTKGUDFVKDZQY-RQZHXJHFSA-N", "inchi": "InChI=1S/C23H20N4O/c1-15-7-8-16(2)21(13-15)25-23(28)17-9-11-18(12-10-17)26-27-22-14-24-20-6-4-3-5-19(20)22/h3-14,24H,1-2H3,(H,25,28)/b27-26-", "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(cc2)N=Nc3c[nH]c4ccccc34)c1"}, {"compound_id": 3245353, "pref_name": "EBEIEDINE", "inchikey": "NEMWYOKGHGSVSC-DZYYLIMLSA-N", "smiles": "C[C@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C"}, {"compound_id": 3241071, "pref_name": "1-PROPYL-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-ONE", "inchikey": "YNFLIDHXMNKSQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O/c1-2-7-12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,2,7H2,1H3,(H,11,13)", "smiles": "CCCn1c2ccccc2nc1O"}, {"compound_id": 3251914, "pref_name": "3-HYDROXY-4-[(2-METHYL-5-NITROPHENYL)AZO]-N-(3-NITROPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "VOQHKBYZRLXPBY-UHFFFAOYSA-N", "inchi": "InChI=1/C24H17N5O6/c1-14-9-10-18(29(34)35)13-21(14)26-27-22-19-8-3-2-5-15(19)11-20(23(22)30)24(31)25-16-6-4-7-17(12-16)28(32)33/h2-13,30H,1H3,(H,25,31)", "smiles": "O=C(NC1=CC=CC(=C1)[N+](=O)[O-])C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4C)[N+](=O)[O-])=C2O"}, {"compound_id": 3455629, "pref_name": "5-(2,6-DIFLUOROPHENYL)-2-(2-FLUORO-3-METHYL-4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "HCXLVIXJMWNXKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8F6N2O2S/c1-7-11(26-16(20,21)22)6-5-10(13(7)19)24-15(25)23-14(27-24)12-8(17)3-2-4-9(12)18/h2-6H,1H3", "smiles": "Cc1c(F)c(ccc1OC(F)(F)F)N2SC(=NC2=O)c3c(F)cccc3F"}, {"compound_id": 3451503, "pref_name": "NAPHTHALEN-1-YL 2-(1-BENZOFURAN-2-YL)QUINOLINE-4-CARBOXYLATE", "inchikey": "WQEWWCBFKJEEDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H17NO3/c30-28(32-26-15-7-10-18-8-1-3-11-20(18)26)22-17-24(29-23-13-5-4-12-21(22)23)27-16-19-9-2-6-14-25(19)31-27/h1-17H", "smiles": "O=C(Oc1cccc2ccccc12)c3cc(nc4ccccc34)c5oc6ccccc6c5"}, {"compound_id": 3443598, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(3-METHYLPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "FXCKQTULPSFSOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N4O6S/c1-17-4-2-5-19(14-17)31-39(37,38)20-9-7-18(8-10-20)30-28(36)23-16-32(12-13-33)26-21-6-3-11-29-25(21)24(34)15-22(26)27(23)35/h2-11,14-16,31,33-34H,12-13H2,1H3,(H,30,36)", "smiles": "Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(O)c5ncccc45)C3=O)cc2)c1"}, {"compound_id": 2126856, "pref_name": "GLICLAZIDE", "inchikey": "BOVGTQGAOIONJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)", "smiles": "Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1"}, {"compound_id": 3239226, "pref_name": "2,3',4,4',5',6-HEXACHLOROBIPHENYL", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-6-3-7(14)11(8(15)4-6)5-1-9(16)12(18)10(17)2-5/h1-4H", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1"}, {"compound_id": 2128136, "pref_name": "SAROGLITAZAR", "inchikey": "MRWFZSLZNUJVQW-DEOSSOPVSA-N", "inchi": "InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O"}, {"compound_id": 3439240, "pref_name": "1-(4-AMINOSULFONYLPHENYL)-3-(4-CHLOROPHENYL)-5-(2,4-DIMETHOXYPHENYL)PYRAZOLINE", "inchikey": "BYVUEKAZFHMRAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN3O4S/c1-30-18-9-12-20(23(13-18)31-2)22-14-21(15-3-5-16(24)6-4-15)26-27(22)17-7-10-19(11-8-17)32(25,28)29/h3-13,22H,14H2,1-2H3,(H2,25,28,29)", "smiles": "COc1ccc(C2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4ccc(Cl)cc4)c(OC)c1"}, {"compound_id": 3429571, "pref_name": "3-{7-[(2,3-DIMETHOXYBENZYL)METHYLAMINO]HEPTYLOXY}XANTHEN-9-ONE ", "inchikey": "JOXSKBDBLVTCPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H35NO5/c1-31(21-22-12-11-15-27(33-2)30(22)34-3)18-9-5-4-6-10-19-35-23-16-17-25-28(20-23)36-26-14-8-7-13-24(26)29(25)32/h7-8,11-17,20H,4-6,9-10,18-19,21H2,1-3H3", "smiles": "COc1cccc(CN(C)CCCCCCCOc2ccc3C(=O)c4ccccc4Oc3c2)c1OC"}, {"compound_id": 3229096, "pref_name": "4-HEPTADECYLIDENE-3-HEXADECYL-2-OXETANONE", "inchikey": "NGDLSKPZMOTRTR-OAPYJULQSA-N", "inchi": "InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34(36(37)38-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3/b35-33+/t34-/m1/s1", "smiles": "CCCCCCCCCCCCCCCC/C=C1/OC(=O)C1CCCCCCCCCCCCCCCC"}, {"compound_id": 3250328, "pref_name": "4-[(2,4-DIMETHOXYPHENYL)AZO]-2,4-DIHYDRO-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "BDPUFQZQVPHSCM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18N4O3/c1-12-17(18(23)22(21-12)13-7-5-4-6-8-13)20-19-15-10-9-14(24-2)11-16(15)25-3/h4-11,17H,1-3H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=C(OC)C=C2OC)C=3C=CC=CC3"}, {"compound_id": 3256955, "pref_name": "2-ETHYL-1,3-DIOXOLANE", "inchikey": "WEBRDDDJKLAXTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-2-5-6-3-4-7-5/h5H,2-4H2,1H3", "smiles": "CCC1OCCO1"}, {"compound_id": 3259181, "pref_name": "1-[2-(4-CHLOROPHENYL)-3-CYCLOPROPYL-2-HYDROXYBUTYL]-1H-1,2,4-TRIAZOL-5-OL", "inchikey": "PCNSTTQWJVIKMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3O2/c1-10(11-2-3-11)15(21,8-19-14(20)17-9-18-19)12-4-6-13(16)7-5-12/h4-7,9-11,21H,2-3,8H2,1H3,(H,17,18,20)", "smiles": "CC(C1CC1)C(O)(CN1N=CN=C1O)C1=CC=C(Cl)C=C1"}, {"compound_id": 3258444, "pref_name": "N-(6-AMINO-1,2,3,4-TETRAHYDRO-1-METHYL-2,4-DIOXO-5-PYRIMIDINYL)FORMAMIDE", "inchikey": "WIORCHCZQJVXLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N4O3/c1-10-4(7)3(8-2-11)5(12)9-6(10)13/h2H,7H2,1H3,(H,8,11)(H,9,12,13)", "smiles": "Cn1c(=O)[nH]c(=O)c(NC=O)c1N"}, {"compound_id": 3225234, "pref_name": "N-CYANO-N'-[2-HYDROXY-3-(ALLYLOXY)PROPYL]GUANIDINE", "inchikey": "URELKGWOXTZORQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14N4O2/c1-2-3-14-5-7(13)4-11-8(10)12-6-9/h2,7,13H,1,3-5H2,(H3,10,11,12)", "smiles": "N#CNC(=N)NCC(O)COCC=C"}, {"compound_id": 2323813, "pref_name": "TAZAROTENE", "inchikey": "OGQICQVSFDPSEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3", "smiles": "CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1"}, {"compound_id": 3440080, "pref_name": "[4-(2-CHLOROPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE", "inchikey": "NJQLAPGWKFYXFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2OS/c1-11-15(17(22)12-7-3-2-4-8-12)16(21-18(23)20-11)13-9-5-6-10-14(13)19/h2-10,16H,1H3,(H2,20,21,23)", "smiles": "CC1=C(C(NC(=S)N1)c2ccccc2Cl)C(=O)c3ccccc3"}, {"compound_id": 3429320, "pref_name": "CARDAMOMIN", "inchikey": "NYSZJNUIVUBQMM-BQYQJAHWSA-N", "inchi": "InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+", "smiles": "COc1cc(O)cc(O)c1C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3249750, "pref_name": "4-ISOCYANATO-2-[(2-ISOCYANATOCYCLOHEXYL)METHYL]-1-METHYLCYCLOHEXANE", "inchikey": "CCDZNBDQBSSRAO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24N2O2/c1-12-6-7-15(17-10-19)9-14(12)8-13-4-2-3-5-16(13)18-11-20/h12-16H,2-9H2,1H3", "smiles": "O=C=NC1CCC(C)C(C1)CC2CCCCC2N=C=O"}, {"compound_id": 3215807, "pref_name": "(17\u00df).-HYDROXYANDROSTA-1,4-DIEN-3-ONE ACETATE", "inchikey": "KPCDGGNHYODURF-UHFFFAOYSA-N", "inchi": "InChI=1/C21H28O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C2CCC4(C)C(OC(=O)C)CCC34)C"}, {"compound_id": 3252496, "pref_name": "[2-[[6-(DIFLUOROMETHOXY)-1H-BENZIMIDAZOL-2-YL]SULFINYLMETHYL]-3-METHOXYPYRIDIN-4-YL]OXYMETHANOL", "inchikey": "RWTUXUHGTKVBCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15F2N3O5S/c1-24-14-12(19-5-4-13(14)25-8-22)7-27(23)16-20-10-3-2-9(26-15(17)18)6-11(10)21-16/h2-6,15,22H,7-8H2,1H3,(H,20,21)", "smiles": "COc1c(CS(=O)c2nc3ccc(cc3[nH]2)OC(F)F)nccc1OCO"}, {"compound_id": 3446245, "pref_name": "2-(2-((E)-5-BENZYLIDENE-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETAMIDO)BENZAMIDE", "inchikey": "ITIOTLNFYIKICD-XNTDXEJSSA-N", "inchi": "InChI=1S/C19H15N3O4S/c20-17(24)13-8-4-5-9-14(13)21-16(23)11-22-18(25)15(27-19(22)26)10-12-6-2-1-3-7-12/h1-10H,11H2,(H2,20,24)(H,21,23)/b15-10+", "smiles": "NC(=O)c1ccccc1NC(=O)CN2C(=O)S\\C(=C\\c3ccccc3)\\C2=O"}, {"compound_id": 3248110, "pref_name": "DISODIUM 4,4'-BIS[[6-ANILINO-4-[(2-HYDROXYETHYL)METHYLAMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "VVYVUOFMPAXVCH-UHFFFAOYSA-L", "smiles": "[Na+].[Na+].CN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(n4)N(C)CCO)cc3S([O-])(=O)=O)c(c2)S([O-])(=O)=O)n1"}, {"compound_id": 3251699, "pref_name": "9-CIS-RETINAL", "inchikey": "NCYCYZXNIZJOKI-MKOSUFFBSA-N", "inchi": "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+", "smiles": "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C"}, {"compound_id": 3238142, "pref_name": "DIBUTYL TETRACHLOROPHTHALATE", "inchikey": "CZYWSKLOYGOGRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18Cl4O4/c1-3-5-7-23-15(21)9-10(16(22)24-8-6-4-2)12(18)14(20)13(19)11(9)17/h3-8H2,1-2H3", "smiles": "CCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCCC"}, {"compound_id": 3460005, "pref_name": "(2Z,4Z)-9-CHLORO-10-METHYL-N-P-TOLYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "LOHFAWIJYLZYJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN4S/c1-11-3-6-15(7-4-11)22-19-24-21-10-14-9-13-5-8-16(20)12(2)17(13)23-18(14)25-19/h3-10H,1-2H3,(H,22,24)", "smiles": "Cc1ccc(NC2=NN=Cc3cc4ccc(Cl)c(C)c4nc3S2)cc1"}, {"compound_id": 3451094, "pref_name": "3-(1-ISONICOTINOYL-3-(2-NITROPHENYL)-1H-PYRAZOL-5-YL)-2H-CHROMEN-2-ONE", "inchikey": "QBJXDJAPKWRERQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14N4O5/c29-23(15-9-11-25-12-10-15)27-21(18-13-16-5-1-4-8-22(16)33-24(18)30)14-19(26-27)17-6-2-3-7-20(17)28(31)32/h1-14H", "smiles": "[O-][N+](=O)c1ccccc1c2cc(C3=Cc4ccccc4OC3=O)n(n2)C(=O)c5ccncc5"}, {"compound_id": 3231256, "pref_name": "1-[2-[[4-[[2,5-DICHLORO-4-[(DIMETHYLAMINO)SULPHONYL]PHENYL]AZO]PHENYL]ETHYLAMINO]ETHYL]PYRIDINIUM ACETATE", "inchikey": "QXTKCVWOSBEYKK-UHFFFAOYSA-M", "inchi": "InChI=1/C23H26Cl2N5O2S.C2H4O2/c1-4-30(15-14-29-12-6-5-7-13-29)19-10-8-18(9-11-19)26-27-22-16-21(25)23(17-20(22)24)33(31,32)28(2)3;1-2(3)4/h5-13,16-17H,4,14-15H2,1-3H3;1H3,(H,3,4)/q+1;/p-1", "smiles": "[O-]C(C)=O.CN(C)S(=O)(=O)c1cc(Cl)c(cc1Cl)N=Nc2ccc(cc2)N(CC[n+]3ccccc3)CC"}, {"compound_id": 2322242, "pref_name": "R(+)XK469", "inchikey": "NUQZXROIVGBRGR-SNVBAGLBSA-N", "inchi": "InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-14-7-2-11(18)8-15(14)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O"}, {"compound_id": 3194890, "pref_name": "BENZENECARBOTHIOAMIDE", "inchikey": "QIOZLISABUUKJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)", "smiles": "NC(=S)c1ccccc1"}, {"compound_id": 2127233, "pref_name": "LOFEXIDINE", "inchikey": "KSMAGQUYOIHWFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)", "smiles": "CC(Oc1c(Cl)cccc1Cl)C1=NCCN1"}, {"compound_id": 3428741, "pref_name": "7-AMINO-NITRAZEPAM", "inchikey": "OYOUQHVDCKOOAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9,16H2,(H,18,19)", "smiles": "Nc1ccc2NC(=O)CN=C(c3ccccc3)c2c1"}, {"compound_id": 3199655, "pref_name": "A-O-TOLYLBENZYL ALCOHOL", "inchikey": "MXHXXJOHFRHBFB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10,14-15H,1H3", "smiles": "OC(C=1C=CC=CC1)C=2C=CC=CC2C"}, {"compound_id": 3452907, "pref_name": "2-[3-(4-BROMOPHENYL)-5-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]-5-(4-CHLOROBENZYLIDENE)-1,3-THIAZOL-4(5H)-ONE", "inchikey": "JWSPEKHHXWFJFQ-YDZHTSKRSA-N", "inchi": "InChI=1S/C25H16BrCl2N3OS/c26-18-7-3-16(4-8-18)21-14-22(17-5-11-20(28)12-6-17)31(30-21)25-29-24(32)23(33-25)13-15-1-9-19(27)10-2-15/h1-13,22H,14H2/b23-13+", "smiles": "Clc1ccc(\\C=C/2\\SC(=NC2=O)N3N=C(CC3c4ccc(Cl)cc4)c5ccc(Br)cc5)cc1"}, {"compound_id": 3459557, "pref_name": "6-(2,6-DICHLORO-4-METHYLPHENYL)-5H-DIBENZO[C,E]AZEPINE-5,7(6H)-DIONE", "inchikey": "WWFCTLPSNMTNNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13Cl2NO2/c1-12-10-17(22)19(18(23)11-12)24-20(25)15-8-4-2-6-13(15)14-7-3-5-9-16(14)21(24)26/h2-11H,1H3", "smiles": "Cc1cc(Cl)c(N2C(=O)c3ccccc3c4ccccc4C2=O)c(Cl)c1"}, {"compound_id": 3435828, "pref_name": "ETHYL 2-(4-((1-BENZYL-1H-IMIDAZOL-4-YL)METHYL)PHENYL)ACETATE", "inchikey": "LZSROKSPDAVQGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O2/c1-2-25-21(24)13-18-10-8-17(9-11-18)12-20-15-23(16-22-20)14-19-6-4-3-5-7-19/h3-11,15-16H,2,12-14H2,1H3", "smiles": "CCOC(=O)Cc1ccc(Cc2cn(Cc3ccccc3)cn2)cc1"}, {"compound_id": 3249629, "pref_name": "4,7-METHANO-1H-INDEN-5-OL, 3A,4,5,6,7,7A-HEXAHYDRODIMETHYL-", "inchikey": "WJYPOGJOWNDSPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-6-3-10-9-4-8(5-11(9)13)12(10)7(6)2/h3,7-13H,4-5H2,1-2H3", "smiles": "CC1C2C3CC(O)C(C3)C2C=C1C"}, {"compound_id": 3454919, "pref_name": "(E)-2-(2-((3,4-DIFLUOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "PWGROIHMPQAANE-LTGZKZEYSA-N", "inchi": "InChI=1S/C17H16F2N2O3/c1-20-17(22)16(21-23-2)13-6-4-3-5-11(13)10-24-12-7-8-14(18)15(19)9-12/h3-9H,10H2,1-2H3,(H,20,22)/b21-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(F)c(F)c2"}, {"compound_id": 3452503, "pref_name": "TRANS-3-(3,4-DIMETHOXYPHENYL)-6-(4-METHOXYSTYRYL)COUMARIN", "inchikey": "MQXZUEKJQWPRFA-SNAWJCMRSA-N", "inchi": "InChI=1S/C26H22O5/c1-28-21-10-6-17(7-11-21)4-5-18-8-12-23-20(14-18)15-22(26(27)31-23)19-9-13-24(29-2)25(16-19)30-3/h4-16H,1-3H3/b5-4+", "smiles": "COc1ccc(\\C=C\\c2ccc3OC(=O)C(=Cc3c2)c4ccc(OC)c(OC)c4)cc1"}, {"compound_id": 3244807, "pref_name": "2-CYCLOPENTYLPHENYL METHYLCARBAMATE", "inchikey": "LQQCVZUWEMLEGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO2/c1-14-13(15)16-12-9-5-4-8-11(12)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,14,15)", "smiles": "CNC(=O)OC1=CC=CC=C1C1CCCC1;CNC(=O)Oc1ccccc1C2CCCC2"}, {"compound_id": 3449505, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-ETHYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "VXROAGHTAVWQEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F2NO/c1-2-11-6-8-12(9-7-11)15-10-21-17(20-15)16-13(18)4-3-5-14(16)19/h3-9,15H,2,10H2,1H3", "smiles": "CCc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3256781, "pref_name": "ETHYL 3,5-DIAMINOBENZOATE", "inchikey": "IDLVQOMJOKNXSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2,10-11H2,1H3", "smiles": "CCOC(=O)c1cc(N)cc(N)c1"}, {"compound_id": 3208765, "pref_name": "METHYL TRICYCLO(3.3.1.13,7)DEC-1-YL KETONE", "inchikey": "DACIGVIOAFXPHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3/t9-,10+,11-,12-", "smiles": "CC(=O)C12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3430413, "pref_name": "HOMOAROMOLINE", "inchikey": "YJRWQNIRFXVBRB-WDYNHAJCSA-N", "inchi": "InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1", "smiles": "COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c(O)c(OC)cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34"}, {"compound_id": 3207019, "pref_name": "METHYL 9-PHENANTHRYL KETONE", "inchikey": "UIFAWZBYTTXSOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O/c1-11(17)16-10-12-6-2-3-7-13(12)14-8-4-5-9-15(14)16/h2-10H,1H3", "smiles": "CC(=O)C1=CC2=CC=CC=C2C2=CC=CC=C12"}, {"compound_id": 3459575, "pref_name": "7-CHLORO-3,5-DIPHENYL-THIAZOLO[4,5-D]PYRIMIDIN-2-ONE", "inchikey": "BUWKICITBLHVHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10ClN3OS/c18-14-13-16(20-15(19-14)11-7-3-1-4-8-11)21(17(22)23-13)12-9-5-2-6-10-12/h1-10H", "smiles": "Clc1nc(nc2N(C(=O)Sc12)c3ccccc3)c4ccccc4"}, {"compound_id": 3256474, "pref_name": "3-PHENYLALLYL HEPTANOATE", "inchikey": "HVSYFKKRNSYXHZ-FMIVXFBMSA-N", "inchi": "InChI=1/C16H22O2/c1-2-3-4-8-13-16(17)18-14-9-12-15-10-6-5-7-11-15/h5-7,9-12H,2-4,8,13-14H2,1H3", "smiles": "O=C(OCC=CC=1C=CC=CC1)CCCCCC"}, {"compound_id": 3221760, "pref_name": "DIPHENYL-P-TOLYLPHOSPHINE", "inchikey": "QJIMTLTYXBDJFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17P/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3", "smiles": "Cc1ccc(cc1)P(c1ccccc1)c1ccccc1"}, {"compound_id": 3245308, "pref_name": "CONESSINE", "inchikey": "GPLGAQQQNWMVMM-MYAJQUOBSA-N", "inchi": "InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1", "smiles": "C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C"}, {"compound_id": 3207614, "pref_name": "SUCLOFENIDE", "inchikey": "JUIHCCIFJCSFON-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13ClN2O4S/c17-13-8-11(24(18,22)23)6-7-14(13)19-15(20)9-12(16(19)21)10-4-2-1-3-5-10/h1-8,12H,9H2,(H2,18,22,23)", "smiles": "O=C1N(C(=O)C(C=2C=CC=CC2)C1)C3=CC=C(C=C3Cl)S(=O)(=O)N"}, {"compound_id": 3450670, "pref_name": "1-(N-(3-CHLOROPHENYL)BENZAMIDO)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "JCCZNTVBVJVUAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25ClN2O3/c1-2-23(31-25(30)27-17-19-10-5-3-6-11-19)18-28(22-15-9-14-21(26)16-22)24(29)20-12-7-4-8-13-20/h3-16,23H,2,17-18H2,1H3,(H,27,30)", "smiles": "CCC(CN(C(=O)c1ccccc1)c2cccc(Cl)c2)OC(=O)NCc3ccccc3"}, {"compound_id": 3220327, "pref_name": "2-BROMO-4-NITROANILINE", "inchikey": "CGPPWNTVTNCHDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2", "smiles": "Nc1c(Br)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3250291, "pref_name": "4,5-DIMETHOXYANTHRANILIC ACID", "inchikey": "HJVAVGOPTDJYOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)", "smiles": "COc1cc(N)c(cc1OC)C(=O)O"}, {"compound_id": 3199249, "pref_name": "TRIDECANE-1-SULPHONYL CHLORIDE", "inchikey": "WDVSPAVGNNSMEC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H27ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(14,15)16/h2-13H2,1H3", "smiles": "O=S(=O)(Cl)CCCCCCCCCCCCC"}, {"compound_id": 3231119, "pref_name": "1H-IMIDAZOLE-2-CARBOXALDEHYDE", "inchikey": "XYHKNCXZYYTLRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O/c7-3-4-5-1-2-6-4/h1-3H,(H,5,6)", "smiles": "O=Cc1ncc[nH]1"}, {"compound_id": 3223578, "pref_name": "QUINGESTRONE", "inchikey": "XAVRSHOUEXATJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H38O2/c1-17(27)22-10-11-23-21-9-8-18-16-20(28-19-6-4-5-7-19)12-14-25(18,2)24(21)13-15-26(22,23)3/h8,16,19,21-24H,4-7,9-15H2,1-3H3", "smiles": "CC(=O)C1CCC2C3CC=C4C=C(CCC4(C)C3CCC12C)OC5CCCC5"}, {"compound_id": 3430419, "pref_name": "CHLORPYRIFOS", "inchikey": "SBPBAQFWLVIOKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3", "smiles": "CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3200064, "pref_name": "1-METHYLPENTYL METHACRYLATE", "inchikey": "USPLKTKSLPLUJG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-5-6-7-9(4)12-10(11)8(2)3/h9H,2,5-7H2,1,3-4H3", "smiles": "O=C(OC(C)CCCC)C(=C)C"}, {"compound_id": 3226701, "pref_name": "TETRAHYDROPALMATIN", "inchikey": "AEQDJSLRWYMAQI-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1", "smiles": "COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC"}, {"compound_id": 3232451, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(4-BUTYLPHENYL)AMINO]-5,8-DIHYDROXY-", "inchikey": "KTEFLEFPDDQMCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34N2O4/c1-3-5-7-21-9-13-23(14-10-21)35-25-17-18-26(36-24-15-11-22(12-16-24)8-6-4-2)30-29(25)33(39)31-27(37)19-20-28(38)32(31)34(30)40/h9-20,35-38H,3-8H2,1-2H3", "smiles": "CCCCc1ccc(cc1)Nc2ccc(c3c2C(=O)c4c(ccc(c4C3=O)O)O)Nc5ccc(cc5)CCCC"}, {"compound_id": 3217257, "pref_name": "BIS(8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL) 1,2,3,4-TETRAHYDRO-1-PHENYLNAPHTHALENE-1,4-DICARBOXYLATE", "inchikey": "GERIGMSHTUAXSI-UHFFFAOYSA-N", "inchi": "InChI=1/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3", "smiles": "O=C(OC1CC2N(C)C(CC2)C1)C3C=4C=CC=CC4C(C(=O)OC5CC6N(C)C(CC6)C5)(C=7C=CC=CC7)CC3"}, {"compound_id": 3224281, "pref_name": "N,N'-[PHOSPHINICOBIS(OXY-2,1-ETHANEDIYL)]BIS[N-ETHYL-PERFLUOROHEXANESULFONAMIDE]", "inchikey": "UKMBKFIROBWXCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F26N2O8PS2/c1-3-47(58(51,52)19(43,44)15(33,34)11(25,26)9(21,22)13(29,30)17(37,38)39)5-7-55-57(49,50)56-8-6-48(4-2)59(53,54)20(45,46)16(35,36)12(27,28)10(23,24)14(31,32)18(40,41)42/h3-8H2,1-2H3,(H,49,50)", "smiles": "C(CO[P](=O)(O)OCCN([S](C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CC)N([S](C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CC"}, {"compound_id": 3450573, "pref_name": "(R)-ISOPROPYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLPENTANOATE", "inchikey": "URLCLLMQXBOHHU-CYBMUJFWSA-N", "inchi": "InChI=1S/C16H28N4O5S/c1-7-19(8-2)16(22)20-10-17-15(18-20)26(23,24)13(9-11(3)4)14(21)25-12(5)6/h10-13H,7-9H2,1-6H3/t13-/m1/s1", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)[C@H](CC(C)C)C(=O)OC(C)C"}, {"compound_id": 3242455, "pref_name": "4-[(S)-ALPHA-(TRICHLOROMETHYL)-4-METHOXYBENZYL]-1,2-BENZENEDIOL", "inchikey": "CFAVOGVJXCIQLR-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H13Cl3O3/c1-21-11-5-2-9(3-6-11)14(15(16,17)18)10-4-7-12(19)13(20)8-10/h2-8,14,19-20H,1H3/t14-/m0/s1", "smiles": "COc1ccc(cc1)[C@@H](c1ccc(c(c1)O)O)C(Cl)(Cl)Cl"}, {"compound_id": 3227835, "pref_name": "BUTANEDIOIC ACID, 2,3-BIS[(4-METHOXYBENZOYL)OXY]-, (2S,3S)-", "inchikey": "KWWCVCFQHGKOMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O10/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)", "smiles": "COc1ccc(cc1)C(=O)OC(C(OC(=O)c1ccc(OC)cc1)C(O)=O)C(O)=O"}, {"compound_id": 3250460, "pref_name": "2-BROMO-2-CHLOROACETAMIDE", "inchikey": "GKRKWDWETUTQOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3BrClNO/c3-1(4)2(5)6/h1H,(H2,5,6)", "smiles": "NC(=O)C(Cl)Br"}, {"compound_id": 3442351, "pref_name": "2,2,2-TRICHLORO-1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(2-CHLORO-5-METHYLPHENOXY)ACETATE", "inchikey": "NHHNNFMLAWTTDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl4O6P/c1-8-4-5-9(14)10(6-8)22-7-11(18)23-12(13(15,16)17)24(19,20-2)21-3/h4-6,12H,7H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cc(C)ccc1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3257153, "pref_name": "BROMINE", "inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N", "inchi": "InChI=1S/Br2/c1-2", "smiles": "BrBr"}, {"compound_id": 3247940, "pref_name": "4-METHOXY-ALPHA,ALPHA-DIMETHYLBENZYL ALCOHOL", "inchikey": "BFXOWZOXTDBCHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-10(2,11)8-4-6-9(12-3)7-5-8/h4-7,11H,1-3H3", "smiles": "COc1ccc(cc1)C(C)(C)O"}, {"compound_id": 3196262, "pref_name": "PERFLUORO-6-(TRIFLUOROMETHYL)HEPTANOIC ACID", "inchikey": "KPBOPOXIOBBZTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3258283, "pref_name": "ETRUSCOMYCIN", "inchikey": "MUAOHYJGHYFDSA-RFUYTIRJSA-N", "inchi": "InChI=1S/C36H53NO13/c1-3-4-12-23-13-10-8-6-5-7-9-11-14-24(48-35-33(42)31(37)32(41)21(2)46-35)18-28-30(34(43)44)25(39)20-36(45,50-28)19-22(38)17-27-26(49-27)15-16-29(40)47-23/h5-11,14-16,21-28,30-33,35,38-39,41-42,45H,3-4,12-13,17-20,37H2,1-2H3,(H,43,44)/b6-5+,9-7+,10-8+,14-11+,16-15+/t21-,22?,23?,24?,25?,26?,27?,28?,30?,31+,32-,33+,35+,36?/m1/s1", "smiles": "CCCCC1C/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(CC3C(O3)/C=C/C(=O)O1)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O"}, {"compound_id": 3226254, "pref_name": "METHYL CHOLATE", "inchikey": "DLYVTEULDNMQAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3", "smiles": "COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C"}, {"compound_id": 3430107, "pref_name": "N-(4-(4-HEXYL-2-HYDROXYPHENOXY)PHENYL)ISOXAZOLE-5-CARBOXAMIDE", "inchikey": "ICRFRHXAOLZFLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O4/c1-2-3-4-5-6-16-7-12-20(19(25)15-16)27-18-10-8-17(9-11-18)24-22(26)21-13-14-23-28-21/h7-15,25H,2-6H2,1H3,(H,24,26)", "smiles": "CCCCCCc1ccc(Oc2ccc(NC(=O)c3oncc3)cc2)c(O)c1"}, {"compound_id": 3241389, "pref_name": "1-(4-METHYLTHIAZOL-2-YL)PYRROLIDIN-2-ONE", "inchikey": "SBHVIWWABYNDCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2OS/c1-6-5-12-8(9-6)10-4-2-3-7(10)11/h5H,2-4H2,1H3", "smiles": "Cc1csc(n1)N1CCCC1=O"}, {"compound_id": 3235468, "pref_name": "Z3Z13-18 AC", "inchikey": "VVJPJXKHBZNADP-DNNFRFAMSA-N", "smiles": "CCCCC=C/CCCCCCCCC=C/CCOC(C)=O"}, {"compound_id": 3455382, "pref_name": "N-(2,5-DICHLORO-4-(1,1,2,2-TETRAFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "NHUGEKRNOXDTRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl2F6N2O4S/c17-6-5-11(31(29,30)16(23,24)14(21)22)7(18)4-10(6)25-15(28)26-13(27)12-8(19)2-1-3-9(12)20/h1-5,14H,(H2,25,26,27,28)", "smiles": "FC(F)C(F)(F)S(=O)(=O)c1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl"}, {"compound_id": 3196559, "pref_name": "2,3,4,6-TETRACHLOROPHENOL", "inchikey": "VGVRPFIJEJYOFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H", "smiles": "Oc1c(Cl)cc(Cl)c(Cl)c1Cl"}, {"compound_id": 3209623, "pref_name": "MALEIC HYDRAZIDE", "inchikey": "BGRDGMRNKXEXQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)", "smiles": "O=c1ccc(=O)[nH][nH]1"}, {"compound_id": 3438578, "pref_name": "8-(3-(4-(2,3-DICHLOROPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3,7-TRIMETHYL-1H-IMIDAZO[1,2-F]PURINE-2,4(3H,8H)-DIONE", "inchikey": "VGPHQKKMYRPYAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27Cl2N7O2/c1-15-14-32-19-20(27(2)23(34)28(3)21(19)33)26-22(32)31(15)9-5-8-29-10-12-30(13-11-29)17-7-4-6-16(24)18(17)25/h4,6-7,14H,5,8-13H2,1-3H3", "smiles": "CN1C(=O)N(C)c2nc3n(CCCN4CCN(CC4)c5cccc(Cl)c5Cl)c(C)cn3c2C1=O"}, {"compound_id": 3452653, "pref_name": "(2'-FLUORO-BIPHENYL-4-YL)-[5-(2-FLUORO-PHENYL)-BENZOFURAN-2-YL]METHANOL", "inchikey": "XOTBISYGTAMUJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18F2O2/c28-23-7-3-1-5-21(23)17-9-11-18(12-10-17)27(30)26-16-20-15-19(13-14-25(20)31-26)22-6-2-4-8-24(22)29/h1-16,27,30H", "smiles": "OC(c1oc2ccc(cc2c1)c3ccccc3F)c4ccc(cc4)c5ccccc5F"}, {"compound_id": 3196248, "pref_name": "4-METHYLBENZOPHENONE", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3", "smiles": "Cc1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3437390, "pref_name": "2-(3-(4-METHOXYBENZYLIDENE)-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "MENOZBVGUYBSHM-XNTDXEJSSA-N", "inchi": "InChI=1S/C20H19NO4/c1-13-4-3-5-17-19(13)21(12-18(22)23)11-15(20(17)24)10-14-6-8-16(25-2)9-7-14/h3-10H,11-12H2,1-2H3,(H,22,23)/b15-10+", "smiles": "COc1ccc(\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O)cc1"}, {"compound_id": 3438723, "pref_name": "2-[(4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]-N-[(4-METHYLPHENYL)SULFONYL]ACETOHYDRAZIDE", "inchikey": "IDUXUNCJHHFLTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O6S/c1-12-3-6-15(7-4-12)28(24,25)21-20-18(22)11-26-14-5-8-16-13(2)9-19(23)27-17(16)10-14/h3-10,21H,11H2,1-2H3,(H,20,22)", "smiles": "CC1=CC(=O)Oc2cc(OCC(=O)NNS(=O)(=O)c3ccc(C)cc3)ccc12"}, {"compound_id": 3445945, "pref_name": "2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)-3-(1H-IMIDAZOL-5-YL)PROPANOIC ACID", "inchikey": "QXVCUMULLUFMAE-VWYSZLBRSA-N", "inchi": "InChI=1S/C37H57N3O4/c1-32(2)14-16-37(20-30(42)40-26(31(43)44)18-23-21-38-22-39-23)17-15-35(6)24(25(37)19-32)8-9-28-34(5)12-11-29(41)33(3,4)27(34)10-13-36(28,35)7/h8,21-22,25-29,41H,9-20H2,1-7H3,(H,38,39)(H,40,42)(H,43,44)/t25-,26?,27-,28+,29-,34-,35+,36+,37+/m0/s1", "smiles": "CC1(C)CC[C@]2(CC(=O)NC(Cc3cnc[nH]3)C(=O)O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]2C1"}, {"compound_id": 3230895, "pref_name": "3-(6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-YL)-2,2-DIMETHYLPROPANAL", "inchikey": "GVSTVIASYRSHQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-13(2,9-15)8-10-5-6-11-7-12(10)14(11,3)4/h5,9,11-12H,6-8H2,1-4H3", "smiles": "CC(C)(CC1=CCC2CC1C2(C)C)C=O"}, {"compound_id": 3445334, "pref_name": "2-((3-METHYL-4-(2-(PYRIDIN-3-YLMETHYLAMINO)ETHOXY)BENZOFURAN-2-YL)METHOXY)BENZONITRILE", "inchikey": "OADFGQHYAVVBKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N3O3/c1-18-24(17-30-21-8-3-2-7-20(21)14-26)31-23-10-4-9-22(25(18)23)29-13-12-28-16-19-6-5-11-27-15-19/h2-11,15,28H,12-13,16-17H2,1H3", "smiles": "Cc1c(COc2ccccc2C#N)oc3cccc(OCCNCc4cccnc4)c13"}, {"compound_id": 3197277, "pref_name": "UC-8305", "inchikey": "HPLOCTDGLFAFAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14ClO2PS/c1-6-7-4-2-3-5-8(7)11-12(9,13)10-6/h6-8H,2-5H2,1H3", "smiles": "CC1O[P](Cl)(=S)OC2CCCCC12"}, {"compound_id": 3229771, "pref_name": "N-(4-(2,4-DICHLOROPHENOXY)PHENYL)FORMAMIDE", "inchikey": "OTIPMCASPYRJGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2NO2/c14-9-1-6-13(12(15)7-9)18-11-4-2-10(3-5-11)16-8-17/h1-8H,(H,16,17)", "smiles": "Clc1ccc(Oc2ccc(NC=O)cc2)c(Cl)c1"}, {"compound_id": 3209645, "pref_name": "PROPYLENE GLYCOL DICAPROATE", "inchikey": "RMZFJNNOMUICLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O4/c1-4-6-8-10-14(16)18-12-13(3)19-15(17)11-9-7-5-2/h13H,4-12H2,1-3H3", "smiles": "CCCCCC(=O)OCC(C)OC(=O)CCCCC"}, {"compound_id": 3450483, "pref_name": "3,4,9,10-TETRAMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "WKSNLSNADBYKNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2/c1-12-5-7-16-9-21-11-20(18(16)14(12)3)10-17-8-6-13(2)15(4)19(17)21/h5-8H,9-11H2,1-4H3", "smiles": "Cc1ccc2CN3CN(Cc4ccc(C)c(C)c34)c2c1C"}, {"compound_id": 3196369, "pref_name": "UROPORPHYRINOGEN III", "inchikey": "HUHWZXWWOFSFKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)", "smiles": "OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O"}, {"compound_id": 3238667, "pref_name": "KS 33", "inchikey": "QOJDAWZHQLNKDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2OS/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3", "smiles": "COc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1"}, {"compound_id": 3435052, "pref_name": "3-(2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)PROPAN-1-OL", "inchikey": "ADKUQUJJKDIZET-VOTSOKGWSA-N", "inchi": "InChI=1S/C7H13N3O3/c11-5-1-3-9-4-2-8-7(9)6-10(12)13/h6,8,11H,1-5H2/b7-6+", "smiles": "OCCCN1CCN/C/1=C\\[N+](=O)[O-]"}, {"compound_id": 3445286, "pref_name": "4-(2-HYDROXYPHENYL)-6-(3',4'-DIMETHOXYPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "CSWBGHGVTYVJJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O3/c1-23-16-8-7-11(9-17(16)24-2)13-10-14(21-18(19)20-13)12-5-3-4-6-15(12)22/h3-10,22H,1-2H3,(H2,19,20,21)", "smiles": "COc1ccc(cc1OC)c2cc(nc(N)n2)c3ccccc3O"}, {"compound_id": 3427273, "pref_name": "2-(2-(4-(2,5-DICHLOROPHENYL)PIPERAZIN-1-YL)ETHYL)-2-AZASPIRO[4.4]NONANE-1,3-DIONE ", "inchikey": "PBOALASTYPPBPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25Cl2N3O2/c21-15-3-4-16(22)17(13-15)24-10-7-23(8-11-24)9-12-25-18(26)14-20(19(25)27)5-1-2-6-20/h3-4,13H,1-2,5-12,14H2", "smiles": "Clc1ccc(Cl)c(c1)N2CCN(CCN3C(=O)CC4(CCCC4)C3=O)CC2"}, {"compound_id": 3193420, "pref_name": "2-BUTOXYETHYL BUTYRATE", "inchikey": "JWIUNFHJMLAEPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c1-3-5-7-12-8-9-13-10(11)6-4-2/h3-9H2,1-2H3", "smiles": "CCCCOCCOC(=O)CCC"}, {"compound_id": 3203250, "pref_name": "D-TRYPTOPHAN METHYL ESTER HYDROCHLORIDE", "inchikey": "XNFNGGQRDXFYMM-HNCPQSOCSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3/t10-/m1/s1", "smiles": "Cl.COC(=O)[C@H](N)CC1=CNC2=CC=CC=C12"}, {"compound_id": 3196241, "pref_name": "4-[3-(5-ACETAMIDO-2-HYDROXYPHENYL)-3-OXO-PROPEN-1-YL]BENZOIC ACID", "inchikey": "PXFJWEXRMWNDBT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15NO5/c1-11(20)19-14-7-9-17(22)15(10-14)16(21)8-4-12-2-5-13(6-3-12)18(23)24/h2-10,22H,1H3,(H,19,20)(H,23,24)", "smiles": "O=C(O)C1=CC=C(C=CC(=O)C2=CC(=CC=C2O)NC(=O)C)C=C1"}, {"compound_id": 3240133, "pref_name": "METHYL (PHENYLSULPHINYL)ACETATE", "inchikey": "JPPXZUDQIXZLIL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O3S/c1-12-9(10)7-13(11)8-5-3-2-4-6-8/h2-6H,7H2,1H3", "smiles": "O=C(OC)CS(=O)C=1C=CC=CC1"}, {"compound_id": 3217284, "pref_name": "(S)-TETRAHYDROFURAN-3-OL", "inchikey": "XDPCNPCKDGQBAN-BYPYZUCNSA-N", "smiles": "C1COCC1O"}, {"compound_id": 3434019, "pref_name": "(5-(2-FLUOROPHENYL)FURAN-2-YL)METHYL 2-CHLOROBENZOYLCARBAMATE", "inchikey": "RJPBMNWZYBWFOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClFNO4/c20-15-7-3-1-5-13(15)18(23)22-19(24)25-11-12-9-10-17(26-12)14-6-2-4-8-16(14)21/h1-10H,11H2,(H,22,23,24)", "smiles": "Fc1ccccc1c2oc(COC(=O)NC(=O)c3ccccc3Cl)cc2"}, {"compound_id": 3224157, "pref_name": "MANOZODIL", "inchikey": "OFSPYMGCSOTXQN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16N2S/c1-7-12-9-5-8(6-11-2)3-4-10(9)13-7/h8,11H,3-6H2,1-2H3", "smiles": "N1=C(SC2=C1CC(CNC)CC2)C"}, {"compound_id": 3225769, "pref_name": "METHOXYACETIC ACID", "inchikey": "RMIODHQZRUFFFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)", "smiles": "COCC(O)=O"}, {"compound_id": 3122830, "pref_name": "MEBUFOTENIN", "inchikey": "ZSTKHSQDNIGFLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3", "smiles": "COc1ccc2[nH]cc(CCN(C)C)c2c1"}, {"compound_id": 3456783, "pref_name": "5-(2,4-DICHLORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "RZIHNTJWMHVRCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2NO2PS/c1-13-15(16)12-5-9(14-15)7-3-2-6(10)4-8(7)11/h2-4,9H,5H2,1H3,(H,12,16)", "smiles": "COP1(=S)NCC(O1)c2ccc(Cl)cc2Cl"}, {"compound_id": 2126660, "pref_name": "ETRASIMOD", "inchikey": "MVGWUTBTXDYMND-QGZVFWFLSA-N", "inchi": "InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1", "smiles": "O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21"}, {"compound_id": 3262270, "pref_name": "2-PYRIMIDINAMINE, 1,6-DIHYDRO-6-IMINO-4-(1-PIPERIDINYL)-1-(SULFOOXY)-", "inchikey": "DHVJQUFZGZOFFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N5O4S/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17/h6,11H,1-5,10H2,(H,15,16,17)", "smiles": "C1CCN(CC1)c1cc(N)n(c(=N)n1)OS(=O)(=O)O"}, {"compound_id": 3230391, "pref_name": "BENZAMIDE, N,N'-[(9,10-DIHYDRO-9,10-DIOXO-1,5-ANTHRACENEDIYL)BIS[IMINO(9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRACENEDIYL)]]BIS-", "inchikey": "SKYMWPITQOCWOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H32N4O8/c61-49-31-17-7-9-19-33(31)51(63)47-41(59-55(67)29-13-3-1-4-14-29)27-25-39(45(47)49)57-37-23-11-21-35-43(37)53(65)36-22-12-24-38(44(36)54(35)66)58-40-26-28-42(60-56(68)30-15-5-2-6-16-30)48-46(40)50(62)32-18-8-10-20-34(32)52(48)64/h1-28,57-58H,(H,59,67)(H,60,68)", "smiles": "O=C(Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2cccc3c2C(=O)c2c(c(Nc4c5C(=O)c6c(cccc6)C(=O)c5c(NC(=O)c5ccccc5)cc4)ccc2)C3=O)cc1)c1ccccc1"}, {"compound_id": 3257721, "pref_name": "1,3,2-DIOXAPHOSPHORINANE, 5,5-DIMETHYL-2-PHENOXY-, 2-OXIDE", "inchikey": "VSKVZTVOVPEFOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15O4P/c1-11(2)8-13-16(12,14-9-11)15-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3", "smiles": "CC1(C)COP(=O)(Oc2ccccc2)OC1"}, {"compound_id": 3236822, "pref_name": "BENZYL DIMETHYLDITHIOCARBAMATE", "inchikey": "HLZBIKHKXIJIHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NS2/c1-11(2)10(12)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3", "smiles": "CN(C)C(=S)SCc1ccccc1"}, {"compound_id": 3213768, "pref_name": "C.I. REACTIVE BLUE 176", "inchikey": "RAZBZSZIUMDHTB-OWGBVYLPSA-I", "inchi": "InChI=1S/C25H19ClN10O16S5/c26-23-30-24(28)32-25(31-23)29-10-1-3-14(54(41,42)43)12(7-10)33-36-21-17(57(50,51)52)6-9-5-16(56(47,48)49)20(19(27)18(9)22(21)37)35-34-13-8-11(53(38,39)40)2-4-15(13)55(44,45)46/h1-8,37H,27H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,28,29,30,31,32)/b35-34+,36-33+", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].Nc1nc(Nc2cc(N=Nc3c(cc4cc(c(N=Nc5c(ccc(c5)S(=O)(=O)O)S(=O)(=O)O)c(N)c4c3O)S(=O)(=O)O)S(=O)(=O)O)c(cc2)S(=O)(=O)O)nc(Cl)n1"}, {"compound_id": 2125076, "pref_name": "PROPANTHELINE BROMIDE", "inchikey": "XLBIBBZXLMYSFF-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1", "smiles": "CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]"}, {"compound_id": 3431299, "pref_name": "2-CHLORO-N-(5-(DIETHYLAMINO)PENTAN-2-YL)-5-METHYL-5H-INDOLO[2,3-B]QUINOLIN-11-AMINE ", "inchikey": "PNPOQWXFATWNBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31ClN4/c1-5-30(6-2)15-9-10-17(3)27-24-20-16-18(26)13-14-22(20)29(4)25-23(24)19-11-7-8-12-21(19)28-25/h7-8,11-14,16-17,27H,5-6,9-10,15H2,1-4H3", "smiles": "CCN(CC)CCCC(C)Nc1c2cc(Cl)ccc2n(C)c3nc4ccccc4c13"}, {"compound_id": 3192832, "pref_name": "3,3,4,4-TETRAFLUOROHEXA-1,5-DIENE", "inchikey": "AKAQZCPDRXZZJS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6F4/c1-3-5(7,8)6(9,10)4-2/h3-4H,1-2H2", "smiles": "FC(F)(C=C)C(F)(F)C=C"}, {"compound_id": 3433612, "pref_name": "(+/-)-4,4-DIMETHYL-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE ", "inchikey": "UPMLSDVHIQUHDV-SFYZADRCSA-N", "inchi": "InChI=1S/C10H16O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1", "smiles": "CC1(C)OC(=O)[C@@H]2CCCC[C@H]12"}, {"compound_id": 3452498, "pref_name": "CIS-6-(3,5-DIMETHOXYSTYRYL)-3-(4-METHOXYPHENYL)COUMARIN", "inchikey": "CIULIGYDTHEAQI-PLNGDYQASA-N", "inchi": "InChI=1S/C26H22O5/c1-28-21-9-7-19(8-10-21)24-15-20-12-17(6-11-25(20)31-26(24)27)4-5-18-13-22(29-2)16-23(14-18)30-3/h4-16H,1-3H3/b5-4-", "smiles": "COc1ccc(cc1)C2=Cc3cc(\\C=C/c4cc(OC)cc(OC)c4)ccc3OC2=O"}, {"compound_id": 3230921, "pref_name": "ALLYL DIMETHYLOCTANOATE", "inchikey": "COLWXZYBIQYHDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-5-7-8-9-10-13(3,4)12(14)15-11-6-2/h6H,2,5,7-11H2,1,3-4H3", "smiles": "CCCCCCC(C)(C)C(=O)OCC=C"}, {"compound_id": 3208446, "pref_name": "5-(2-ACETOXYACETYL)BENZENE-1,2,3-TRIYL TRIACETATE", "inchikey": "YBPOUYKRSJRDEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O9/c1-8(17)22-7-13(21)12-5-14(23-9(2)18)16(25-11(4)20)15(6-12)24-10(3)19/h5-6H,7H2,1-4H3", "smiles": "CC(=O)OCC(=O)c1cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c1"}, {"compound_id": 3437183, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(5,6,7-TRIMETHOXY-2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "WSJZOIUYKXZXDC-XLWGYRBHSA-N", "inchi": "InChI=1S/C22H27N5O7/c1-31-12-6-10-4-5-11(14(10)19(33-3)18(12)32-2)26-20-15-21(24-8-23-20)27(9-25-15)22-17(30)16(29)13(7-28)34-22/h6,8-9,11,13,16-17,22,28-30H,4-5,7H2,1-3H3,(H,23,24,26)/t11?,13-,16-,17-,22-/m1/s1", "smiles": "COc1cc2CCC(Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c2c(OC)c1OC"}, {"compound_id": 3256923, "pref_name": "TRIBUTYLTIN .BETA.-IODOPROPIONATE", "inchikey": "SYQNTSXEFYOQPE-UHFFFAOYSA-M", "inchi": "InChI=1S/3C4H9.C3H5IO2.Sn/c3*1-3-4-2;4-2-1-3(5)6;/h3*1,3-4H2,2H3;1-2H2,(H,5,6);/q;;;;+1/p-1", "smiles": "CCCC[Sn](|[O]C(=O)CCI)(CCCC)CCCC"}, {"compound_id": 3233229, "pref_name": "C.I. PIGMENT RED 81:1", "inchikey": "TZXDGLDAOQAIEE-UHFFFAOYSA-N", "inchi": "InChI=1S/2C28H30N2O3.Mo.H2O3Si.2H2O.6O.W/c2*1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;;1-4(2)3;;;;;;;;;/h2*9-16,29H,6-8H2,1-5H3;;1-2H;2*1H2;;;;;;;/q;;;;;;;;;;2*-1;+2", "smiles": "CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.O[Si](=O)O.O[W](=O)(=O)O.[O-][Mo](=O)(=O)[O-]"}, {"compound_id": 3233801, "pref_name": "N-[5-[ETHYL(PHENYLMETHYL)AMINO]-2-[[5-(ETHYLTHIO)-1,3,4-THIADIAZOL-2-YL]AZO]PHENYL]ACETAMIDE", "inchikey": "XGPMVIYCGUOGIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N6OS2/c1-4-27(14-16-9-7-6-8-10-16)17-11-12-18(19(13-17)22-15(3)28)23-24-20-25-26-21(30-20)29-5-2/h6-13H,4-5,14H2,1-3H3,(H,22,28)/b24-23+", "smiles": "CCSc1nnc(s1)N=Nc1c(NC(=O)C)cc(cc1)N(CC)Cc1ccccc1"}, {"compound_id": 3440910, "pref_name": "ETHYL 2-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)ACETATE", "inchikey": "OHDQGRWWCRXQRN-KPKJPENVSA-N", "inchi": "InChI=1S/C13H16ClN3O2/c1-2-19-13(18)7-12-15-5-6-17(12)9-10-3-4-11(14)16-8-10/h3-4,7-8,15H,2,5-6,9H2,1H3/b12-7+", "smiles": "CCOC(=O)\\C=C\\1/NCCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3214969, "pref_name": "DODECANE-2-THIOL", "inchikey": "UROXMPKAGAWKPP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26S/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12-13H,3-11H2,1-2H3", "smiles": "SC(C)CCCCCCCCCC"}, {"compound_id": 3432886, "pref_name": "MURISTERONE A", "inchikey": "LRJUYAVTHIEHAI-LHBNDURVSA-N", "inchi": "InChI=1S/C27H44O8/c1-14(2)6-7-20(31)25(5,33)19-8-9-26(34)15-10-21(32)27(35)13-17(29)16(28)11-24(27,4)22(15)18(30)12-23(19,26)3/h10,14,16-20,22,28-31,33-35H,6-9,11-13H2,1-5H3/t16-,17+,18+,19-,20+,22+,23+,24+,25+,26+,27+/m0/s1", "smiles": "CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C"}, {"compound_id": 2320364, "pref_name": "JBPOS-0101", "inchikey": "TZOWVYPYWJLZTK-IMTBSYHQSA-N", "inchi": "InChI=1S/C10H12ClNO3/c1-6(15-10(12)14)9(13)7-4-2-3-5-8(7)11/h2-6,9,13H,1H3,(H2,12,14)/t6-,9+/m0/s1", "smiles": "C[C@H](OC(N)=O)[C@@H](O)c1ccccc1Cl"}, {"compound_id": 3223163, "pref_name": "4-(4-CHLOROPHENYL)-1,2,3,6-TETRAHYDROPYRIDINIUM CHLORIDE", "inchikey": "NGDJUNABWNTULX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12ClN.ClH/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;/h1-5,13H,6-8H2;1H", "smiles": "[Cl-].ClC=1C=CC(=CC1)C2=CC[NH2+]CC2"}, {"compound_id": 2321030, "pref_name": "R-1487", "inchikey": "RQHSAIGGUWVOBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F2N4O3.ClH/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21;/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24);1H", "smiles": "Cl.Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21"}, {"compound_id": 2128301, "pref_name": "SULTAMICILLIN", "inchikey": "OPYGFNJSCUDTBT-PMLPCWDUSA-N", "inchi": "InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C"}, {"compound_id": 3451668, "pref_name": "3-(2',4',6'-TRIMETHOXYBENZYLIDENYL)-2,3-DIHYDRO-4H-1-BENZOPYRAN-4-ONE", "inchikey": "FQSJDOYRNSPFBD-XYOKQWHBSA-N", "inchi": "InChI=1S/C19H18O5/c1-21-13-9-17(22-2)15(18(10-13)23-3)8-12-11-24-16-7-5-4-6-14(16)19(12)20/h4-10H,11H2,1-3H3/b12-8+", "smiles": "COc1cc(OC)c(\\C=C\\2/COc3ccccc3C2=O)c(OC)c1"}, {"compound_id": 3210252, "pref_name": "ETHYL 3-ETHYL-2-METHYL-4-OXO(CYCLOHEX-2-ENE)CARBOXYLATE", "inchikey": "TWQIXIZGZKWTIL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O3/c1-4-9-8(3)10(6-7-11(9)13)12(14)15-5-2/h9H,4-7H2,1-3H3", "smiles": "O=C(OCC)C1=C(C)C(C(=O)CC1)CC"}, {"compound_id": 3450017, "pref_name": "N-2-(BIPHENYL)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "NYSMPDOUZSREDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO2S/c21-14-10-11-16(18(22)12-14)19(23)20-17-9-5-4-8-15(17)13-6-2-1-3-7-13/h1-12,21-22H,(H,20,23)", "smiles": "Oc1ccc(C(=S)Nc2ccccc2c3ccccc3)c(O)c1"}, {"compound_id": 3437203, "pref_name": "2-{4-[2-(1H-INDOL-3-YL)ETHYL]-3-(4-METHYLBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}-N'-(4-METHOXYPHENYLMETHYLIDEN)ACETOHYDRAZIDE", "inchikey": "JOGVQTPSRVWHQK-KCSSXMTESA-N", "inchi": "InChI=1S/C30H30N6O3/c1-21-7-9-22(10-8-21)17-28-34-36(20-29(37)33-32-18-23-11-13-25(39-2)14-12-23)30(38)35(28)16-15-24-19-31-27-6-4-3-5-26(24)27/h3-14,18-19,31H,15-17,20H2,1-2H3,(H,33,37)/b32-18+", "smiles": "COc1ccc(\\C=N\\NC(=O)CN2N=C(Cc3ccc(C)cc3)N(CCc4c[nH]c5ccccc45)C2=O)cc1"}, {"compound_id": 3261028, "pref_name": "NICKEL SULPHATE", "inchikey": "LGQLOGILCSXPEA-UHFFFAOYSA-L", "inchi": "InChI=1/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "smiles": "[Ni+2].[O-]S(=O)(=O)[O-]"}, {"compound_id": 3198857, "pref_name": "PENTAFLUOROPHENOL", "inchikey": "XBNGYFFABRKICK-UHFFFAOYSA-N", "inchi": "InChI=1/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H", "smiles": "FC=1C(F)=C(F)C(O)=C(F)C1F"}, {"compound_id": 3203129, "pref_name": "2,2'-(1,2-PHENYLENEBIS(OXY))BISACETIC ACID", "inchikey": "PPZYHOQWRAUWAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O6/c11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)COc1c(OCC(=O)O)cccc1"}, {"compound_id": 2123693, "pref_name": "DIENESTROL", "inchikey": "NFDFQCUYFHCNBW-SCGPFSFSSA-N", "inchi": "InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+", "smiles": "C/C=C(C(=C/C)/c1ccc(O)cc1)\\c1ccc(O)cc1"}, {"compound_id": 3205243, "pref_name": "3-PHENYLPROPYL HYDROCINAMMATE", "inchikey": "KLDUFQGXXVNTDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2", "smiles": "O=C(CCc1ccccc1)OCCCc1ccccc1"}, {"compound_id": 3228091, "pref_name": "P-TOLUENESULFONYL AZIDE", "inchikey": "NDLIRBZKZSDGSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O2S/c1-6-2-4-7(5-3-6)13(11,12)10-9-8/h2-5H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N=[N+]=[N-]"}, {"compound_id": 3251097, "pref_name": "CYANO-N-METHYLTHIOFORMAMIDE", "inchikey": "FKNLHKZVRQVEFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2S/c1-5-3(6)2-4/h1H3,(H,5,6)", "smiles": "CNC(=S)C#N"}, {"compound_id": 3454650, "pref_name": "N2,N4-DIETHYL-6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "BLJHSTKKPDGEHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N5/c1-4-9-7-11-6(3)12-8(13-7)10-5-2/h4-5H2,1-3H3,(H2,9,10,11,12,13)", "smiles": "CCNc1nc(C)nc(NCC)n1"}, {"compound_id": 3245410, "pref_name": "(E)-HEPT-2-EN-1-OL", "inchikey": "ASFYPVGAALGVNR-AATRIKPKSA-N", "inchi": "InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h5-6,8H,2-4,7H2,1H3", "smiles": "OCC=CCCCC"}, {"compound_id": 3449936, "pref_name": "1-(2-FLUOROETHYL)-4-(ISOPROPYLCARBAMOYL)-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "HALUFHQCARJCTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16FN3O4S/c1-7(2)12-9(15)8-6-14(5-4-11)13-10(8)18-19(3,16)17/h6-7H,4-5H2,1-3H3,(H,12,15)", "smiles": "CC(C)NC(=O)c1cn(CCF)nc1OS(=O)(=O)C"}, {"compound_id": 3255210, "pref_name": "N2-HYDROXY-PHIP-N2-GLUCURONIDE", "inchikey": "YZOJGZCDCRPMLU-GLRLOKQVSA-N", "inchi": "InChI=1S/C19H20N4O7/c1-23-11-7-10(9-5-3-2-4-6-9)8-20-16(11)21-19(23)22-30-18-14(26)12(24)13(25)15(29-18)17(27)28/h2-8,12-15,18,24-26H,1H3,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,18-/m0/s1", "smiles": "Cn1c2cc(cnc2nc1NO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccccc1"}, {"compound_id": 3234364, "pref_name": "2-HEXYNOIC ACID", "inchikey": "AKYAUBWOTZJUBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-3H2,1H3,(H,7,8)", "smiles": "CCCC#CC(O)=O"}, {"compound_id": 3202642, "pref_name": "(1S)-2-(BENZYLAMINO)-1-[(2R)-6-FLUORO-3,4-DIHYDRO-2H-CHROMEN-2-YL]ETHANOL", "inchikey": "UWHPUMRASBVSQY-UHFFFAOYSA-N", "smiles": "OC(CNCc1ccccc1)C1CCc2cc(F)ccc2O1"}, {"compound_id": 3197879, "pref_name": "2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHYL TETRADECANOATE", "inchikey": "BKIUTBUGQBASJK-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCC(=O)OCCOCCOCCO"}, {"compound_id": 3229499, "pref_name": "METHYL 3-OXODODECANOATE", "inchikey": "FHTQHJAYSZFNSI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O3/c1-3-4-5-6-7-8-9-10-12(14)11-13(15)16-2/h3-11H2,1-2H3", "smiles": "O=C(OC)CC(=O)CCCCCCCCC"}, {"compound_id": 3201581, "pref_name": "(2,4,6-TRIOXO-1,3,5-TRIAZINANE-1,3,5-TRIYL)TRI(ETHANE-2,1-DIYL) TRIS[3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)PROPANOATE]", "inchikey": "MQRCHVBRBGNZGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C60H87N3O12/c1-55(2,3)40-31-37(32-41(49(40)67)56(4,5)6)19-22-46(64)73-28-25-61-52(70)62(26-29-74-47(65)23-20-38-33-42(57(7,8)9)50(68)43(34-38)58(10,11)12)54(72)63(53(61)71)27-30-75-48(66)24-21-39-35-44(59(13,14)15)51(69)45(36-39)60(16,17)18/h31-36,67-69H,19-30H2,1-18H3", "smiles": "CC(C)(C)C1=CC(CCC(=O)OCCN2C(=O)N(CCOC(=O)CCC3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)C(=O)N(CCOC(=O)CCC3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)C2=O)=CC(=C1O)C(C)(C)C"}, {"compound_id": 3429569, "pref_name": "3-{7-[(4-CHLOROBENZYL)METHYLAMINO]-HEPTYLOXY}XANTHEN-9-ONE ", "inchikey": "MPTMPRNBEUZKIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30ClNO3/c1-30(20-21-11-13-22(29)14-12-21)17-7-3-2-4-8-18-32-23-15-16-25-27(19-23)33-26-10-6-5-9-24(26)28(25)31/h5-6,9-16,19H,2-4,7-8,17-18,20H2,1H3", "smiles": "CN(CCCCCCCOc1ccc2C(=O)c3ccccc3Oc2c1)Cc4ccc(Cl)cc4"}, {"compound_id": 3203719, "pref_name": "CYCLOPROPANECARBOXYLIC ACID, 2,2-DIMETHYL-3-(2-METHYL-1-PROPENYL)-, 2-METHYL-4-OXO-3-(2-PROPENYL)-2-CYCLOPENTEN-1-YL ESTER, (1R)-", "inchikey": "ZCVAOQKBXKSDMS-PREGVCBESA-N", "inchi": "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14?,16?,17-/m0/s1", "smiles": "CC(C)=CC1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C"}, {"compound_id": 3431901, "pref_name": "N-(4-(4-AMINO-1-(1'-METHYL-1,4'-BIPIPERIDIN-4-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "LDLBFITVAGVRNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32ClN9O/c1-37-13-9-20(10-14-37)38-15-11-21(12-16-38)39-28-24(27(31)32-17-33-28)25(36-39)18-5-7-19(8-6-18)34-29-35-23-4-2-3-22(30)26(23)40-29/h2-8,17,20-21H,9-16H2,1H3,(H,34,35)(H2,31,32,33)", "smiles": "CN1CCC(CC1)N2CCC(CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)cc4)c7c(N)ncnc37"}, {"compound_id": 3257795, "pref_name": "BOROMYCIN\u00a0", "inchikey": "OOBFYEMEQCZLJL-ODFOFUNSSA-N", "inchi": "InChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/t25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36-,37+,38+,44+,45+,46?/m1/s1", "smiles": "[B-]123O[C@H]4C(=O)O[C@@H](C/C=CCC[C@@H](C([C@@H]5CC[C@H]([C@@](O1)(O5)[C@@H](O2)C(=O)O[C@H]6C[C@@H](CCC[C@H](C([C@@H]7CC[C@H]([C@@]4(O3)O7)C)(C)C)O)O[C@@H]6C)C)(C)C)O)[C@@H](C)OC(=O)[C@@H](C(C)C)[NH3+]"}, {"compound_id": 3237310, "pref_name": "ISOBUTYL NITRITE", "inchikey": "APNSGVMLAYLYCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3", "smiles": "CC(C)CON=O"}, {"compound_id": 3230813, "pref_name": "3,4-DICHLOROBENZHYDRYL ALCOHOL", "inchikey": "DALLAISNTUBBNX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10Cl2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,13,16H", "smiles": "ClC1=CC=C(C=C1Cl)C(O)C=2C=CC=CC2"}, {"compound_id": 2127955, "pref_name": "PYRAZOLOACRIDINE", "inchikey": "HZCWPKGYTCJSEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3", "smiles": "COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2"}, {"compound_id": 3228813, "pref_name": "(1-CARBOXYLATOTRIDECYL)TRIMETHYLAMMONIUM", "inchikey": "LVBSECZFJBGOCR-UHFFFAOYSA-N", "inchi": "InChI=1/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16(17(19)20)18(2,3)4/h16H,5-15H2,1-4H3", "smiles": "O=C([O-])C(CCCCCCCCCCCC)[N+](C)(C)C"}, {"compound_id": 3257098, "pref_name": "FENRIDAZON", "inchikey": "JDEKUYKSOCTBJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClN2O3/c1-7-6-10(16)11(12(17)18)14-15(7)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,17,18)", "smiles": "CC1=CC(=O)C(=NN1c2ccc(Cl)cc2)C([O-])=O;[K+].CC1=CC(=O)C(=NN1c2ccc(Cl)cc2)C([O-])=O"}, {"compound_id": 3232998, "pref_name": "DI-C4-6ALKYL SULFOSUCCINATE", "inchikey": "YLYUWGVUOAFXIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O7S/c1-3-5-7-8-10-21-14(16)12(22(17,18)19)11-13(15)20-9-6-4-2/h12H,3-11H2,1-2H3,(H,17,18,19)", "smiles": "O=C(CC(C(OCCCCCC)=O)([H])S(O)(=O)=O)OCCCC"}, {"compound_id": 3432892, "pref_name": "4-(4-HYDROXYBENZYLIDENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE ", "inchikey": "GBERRIHAQVAYBH-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H17N3O2/c1-13-17(19-12-14-8-10-16(22)11-9-14)18(23)21(20(13)2)15-6-4-3-5-7-15/h3-12,22H,1-2H3/b19-12+", "smiles": "CN1N(C(=O)C(=C1C)\\N=C\\c2ccc(O)cc2)c3ccccc3"}, {"compound_id": 3231419, "pref_name": "SCH 38516", "inchikey": "MJDWUOZLTDXLJL-PEFIXUBVSA-N", "inchi": "InChI=1S/C24H46N2O5/c1-5-17-11-8-14-26-23(29)18(6-2)10-7-9-15(3)12-13-19(17)31-24-22(28)20(25)21(27)16(4)30-24/h15-22,24,27-28H,5-14,25H2,1-4H3,(H,26,29)/t15-,16-,17+,18+,19+,20+,21+,22+,24-/m0/s1", "smiles": "CC[C@@H]1CCCNC(=O)[C@H](CC)CCC[C@H](C)CC[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](N)[C@H]2O"}, {"compound_id": 3212482, "pref_name": "PROPANENITRILE, 3-BUTOXY-", "inchikey": "AWVNJBFNHGQUQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c1-2-3-6-9-7-4-5-8/h2-4,6-7H2,1H3", "smiles": "CCCCOCCC#N"}, {"compound_id": 3253939, "pref_name": "2',3'-ISOPROPYLIDENEADENOSINE", "inchikey": "FRWOPYAMODVVFW-GDQJLZBOSA-N", "inchi": "InChI=1/C13H17N5O4/c1-11(2)12(20)6(3-19)22-10(13(11,12)21)18-5-17-7-8(14)15-4-16-9(7)18/h4-6,10,19-21H,3H2,1-2H3,(H2,14,15,16)", "smiles": "OCC1OC(N2C=NC=3C(=NC=NC32)N)C4(O)C1(O)C4(C)C"}, {"compound_id": 3447077, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(2-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "YIKKFGAEALMNGH-ZHACJKMWSA-N", "inchi": "InChI=1S/C17H14N2O2/c1-21-16-9-5-2-6-12(16)10-11-15(20)17-18-13-7-3-4-8-14(13)19-17/h2-11H,1H3,(H,18,19)/b11-10+", "smiles": "COc1ccccc1\\C=C\\C(=O)c2nc3ccccc3[nH]2"}, {"compound_id": 3259566, "pref_name": "2-[5-[[2-(ACETOXY)ETHYL]SULPHONYL]-2-METHOXYPHENYL]-2,4-DIHYDRO-5-METHYL-4-[(4-METHYL-2-NITROPHENYL)AZO]-3H-PYRAZOL-3-ONE", "inchikey": "YCPGPBLERLNEKN-UHFFFAOYSA-N", "inchi": "InChI=1/C22H23N5O8S/c1-13-5-7-17(18(11-13)27(30)31)23-24-21-14(2)25-26(22(21)29)19-12-16(6-8-20(19)34-4)36(32,33)10-9-35-15(3)28/h5-8,11-12,21H,9-10H2,1-4H3", "smiles": "O=C(OCCS(=O)(=O)C1=CC=C(OC)C(=C1)N2N=C(C)C(N=NC3=CC=C(C=C3[N+](=O)[O-])C)C2=O)C"}, {"compound_id": 3258285, "pref_name": "PENTYLPHENYL OCTYLOXYBENZOATE", "inchikey": "BDTRDPSFINNZRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36O3/c1-3-5-7-8-9-11-21-28-24-19-15-23(16-20-24)26(27)29-25-17-13-22(14-18-25)12-10-6-4-2/h13-20H,3-12,21H2,1-2H3", "smiles": "CCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(CCCCC)cc1"}, {"compound_id": 3245518, "pref_name": "1,3-PROPANEDIAMINE, N-METHYL-N'-(2-NITROPHENYL)-N-[3-[(2-NITROPHENYL)AMINO]PROPYL]-", "inchikey": "QINTZFYFQXRHFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N5O4/c1-22(14-6-12-20-16-8-2-4-10-18(16)23(25)26)15-7-13-21-17-9-3-5-11-19(17)24(27)28/h2-5,8-11,20-21H,6-7,12-15H2,1H3", "smiles": "CN(CCCNc1c(cccc1)[N+](=O)[O-])CCCNc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3259671, "pref_name": "2-CYCLOHEXEN-1-OL, 2-METHYL-5-(1-METHYLETHENYL)-, 1-PROPANOATE", "inchikey": "DFVXNZOMAOGTBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3", "smiles": "CCC(=O)OC1CC(CC=C1C)C(C)=C"}, {"compound_id": 3203346, "pref_name": "1,4-BENZENEDIAMINE, N,N'-DICYCLOHEXYL-", "inchikey": "AIMXDOGPMWDCDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h11-16,19-20H,1-10H2", "smiles": "C1CCC(CC1)Nc1ccc(NC2CCCCC2)cc1"}, {"compound_id": 3215667, "pref_name": "3-TERT-BUTYLSALICYLIC ACID", "inchikey": "ZAAMQANODYDRDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-11(2,3)8-6-4-5-7(9(8)12)10(13)14/h4-6,12H,1-3H3,(H,13,14)", "smiles": "CC(C)(C)c1c(O)c(ccc1)C(=O)O"}, {"compound_id": 3434334, "pref_name": "4-(BENZYLIDENEAMINO)-1-((4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "GJDXUWKICWXHMY-DHRITJCHSA-N", "inchi": "InChI=1S/C19H19F3N8S/c20-19(21,22)16-26-29(18(31)30(16)25-13-15-5-2-1-3-6-15)14-27-9-11-28(12-10-27)17-23-7-4-8-24-17/h1-8,13H,9-12,14H2/b25-13+", "smiles": "FC(F)(F)C1=NN(CN2CCN(CC2)c3ncccn3)C(=S)N1\\N=C\\c4ccccc4"}, {"compound_id": 3235050, "pref_name": "1,3,4-THIADIAZOLE, 2-(METHYLTHIO)-5-(TRIFLUOROMETHYL)-", "inchikey": "ULROOIOMHZXHRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3F3N2S2/c1-10-3-9-8-2(11-3)4(5,6)7/h1H3", "smiles": "CSc1nnc(s1)C(F)(F)F"}, {"compound_id": 3441287, "pref_name": "1,6-BIS-[1-(6-CHLORO-3-PYRIDINYLMETHYL)-2-TRIFLUOROACETYLIMINOIMIDAZOLIDIN-3-YL]HEXANE", "inchikey": "ULHNZITWDHMBKD-QMMCXANNSA-N", "inchi": "InChI=1S/C28H30Cl2F6N8O2/c29-21-7-5-19(15-37-21)17-43-13-11-41(25(43)39-23(45)27(31,32)33)9-3-1-2-4-10-42-12-14-44(18-20-6-8-22(30)38-16-20)26(42)40-24(46)28(34,35)36/h5-8,15-16H,1-4,9-14,17-18H2/b39-25-,40-26+", "smiles": "FC(F)(F)C(=O)\\N=C/1\\N(CCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/C(=O)C(F)(F)F)CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3214209, "pref_name": "2-CHLOROCYCLOHEXANONE", "inchikey": "CCHNWURRBFGQCD-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H9ClO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2/t5-/m0/s1", "smiles": "ClC1CCCCC1=O"}, {"compound_id": 3199573, "pref_name": "RO 21-5521", "inchikey": "KWGCXQZMMAVJTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClO3/c1-8(15(17)18)9-2-4-11-12-7-10(16)3-5-13(12)19-14(11)6-9/h2-8H,1H3,(H,17,18)", "smiles": "CC(C(O)=O)c1ccc2c(oc3ccc(Cl)cc23)c1"}, {"compound_id": 3208037, "pref_name": "DIETHYLENE GLYCOL DIACRYLATE", "inchikey": "LEJBBGNFPAFPKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O5/c1-3-9(11)14-7-5-13-6-8-15-10(12)4-2/h3-4H,1-2,5-8H2", "smiles": "C=CC(=O)OCCOCCOC(=O)C=C"}, {"compound_id": 3447714, "pref_name": "BUTYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZOATE", "inchikey": "FTYDTPAPGJGSTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO4/c1-2-3-10-25-19(24)15-11-12(8-9-16(15)20)21-17(22)13-6-4-5-7-14(13)18(21)23/h8-9,11H,2-7,10H2,1H3", "smiles": "CCCCOC(=O)c1cc(ccc1Cl)N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 3259859, "pref_name": "N-OCTADECYL-L-ASPARTIC ACID", "inchikey": "WAFABZJWXBXYNL-FQEVSTJZSA-N", "inchi": "InChI=1S/C22H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22(26)27)19-21(24)25/h20,23H,2-19H2,1H3,(H,24,25)(H,26,27)/t20-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O"}, {"compound_id": 3439728, "pref_name": "3-(2-((PIPERIDIN-1-YL)METHYLAMINO)-6-(2,4-DICHLOROPHENYL)PYRIMIDIN-4-YL)-6-BROMO-2H-CHROMEN-2-ONE", "inchikey": "WWDRGGAQQQUZTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21BrCl2N4O2/c26-16-4-7-23-15(10-16)11-19(24(33)34-23)22-13-21(18-6-5-17(27)12-20(18)28)30-25(31-22)29-14-32-8-2-1-3-9-32/h4-7,10-13H,1-3,8-9,14H2,(H,29,30,31)", "smiles": "Clc1ccc(c(Cl)c1)c2cc(nc(NCN3CCCCC3)n2)C4=Cc5cc(Br)ccc5OC4=O"}, {"compound_id": 3429668, "pref_name": "2-HYDROXY-1-NAPHTHYLALDEHYDE ISONICOTINOYL HYDRAZONE ", "inchikey": "WQSHHAVECQJKLX-YBFXNURJSA-N", "inchi": "InChI=1S/C17H13N3O2/c21-16-6-5-12-3-1-2-4-14(12)15(16)11-19-20-17(22)13-7-9-18-10-8-13/h1-11,21H,(H,20,22)/b19-11+", "smiles": "Oc1ccc2ccccc2c1\\C=N\\NC(=O)c3ccncc3"}, {"compound_id": 3233134, "pref_name": "DIBENZOSUBEROL", "inchikey": "POAVRNPUPPJLKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2", "smiles": "OC1c2c(CCc3c1cccc3)cccc2"}, {"compound_id": 3211267, "pref_name": "2,6-DICHLOROBENZOYL CHLORIDE", "inchikey": "JBLIDPPHFGWTKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl3O/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H", "smiles": "ClC(=O)c1c(Cl)cccc1Cl"}, {"compound_id": 3216794, "pref_name": "3-{[3-(AZIRIDIN-1-YL)PROPANOYL]OXY}-2-({[3-(AZIRIDIN-1-YL)PROPANOYL]OXY}METHYL)-2-(HYDROXYMETHYL)PROPYL 3-(AZIRIDIN-1-YL)PROPANOATE", "inchikey": "KAPCRJOPWXUMSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33N3O7/c24-13-20(14-28-17(25)1-4-21-7-8-21,15-29-18(26)2-5-22-9-10-22)16-30-19(27)3-6-23-11-12-23/h24H,1-16H2", "smiles": "OCC(COC(=O)CCN1CC1)(COC(=O)CCN1CC1)COC(=O)CCN1CC1"}, {"compound_id": 3198918, "pref_name": "2,4,5-TRIMETHOXYBENZALDEHYDE", "inchikey": "IAJBQAYHSQIQRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3", "smiles": "COC1=CC(=C(C=C1C=O)OC)OC"}, {"compound_id": 3238340, "pref_name": ".BETA.-ALANINE, N-[4-[(2-BROMO-6-CHLORO-4-NITROPHENYL)AZO]PHENYL]-N-(3-METHOXY-3-OXOPROPYL)-, METHYL ESTER", "inchikey": "SGXLDQRCIYZKPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20BrClN4O6/c1-31-18(27)7-9-25(10-8-19(28)32-2)14-5-3-13(4-6-14)23-24-20-16(21)11-15(26(29)30)12-17(20)22/h3-6,11-12H,7-10H2,1-2H3/b24-23+", "smiles": "COC(=O)CCN(CCC(=O)OC)c1ccc(cc1)N=Nc1c(Br)cc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3253545, "pref_name": "(1R-(1A,4A\u00c3\u0178,4BA,10AA))-1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-7-ISOPROPYL-1,4ADIMETHYLPHENANTHREN-", "inchikey": "JVRVYQYYINXFCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34O2/c1-15(2)17-7-9-19-18(13-17)8-10-20-21(4,14-24-16(3)23)11-6-12-22(19,20)5/h8,13,15,19-20H,6-7,9-12,14H2,1-5H3/t19-,20-,21-,22+/m0/s1", "smiles": "CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@]3(C)[C@H]2CC1)COC(C)=O"}, {"compound_id": 3222047, "pref_name": "DEHYDROASCORBIC ACID", "inchikey": "SBJKKFFYIZUCET-JLAZNSOCSA-N", "inchi": "InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1", "smiles": "O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O"}, {"compound_id": 3436426, "pref_name": "1,4-BIS(5[HYDRAZINOCARBONYLMETHYLTHIO]-4-CYCLOHEXYL-1,2,4 TRIAZOL-3-YL)BUTANE", "inchikey": "QWHKZMBZLCKELG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H40N10O2S2/c25-27-21(35)15-37-23-31-29-19(33(23)17-9-3-1-4-10-17)13-7-8-14-20-30-32-24(38-16-22(36)28-26)34(20)18-11-5-2-6-12-18/h17-18H,1-16,25-26H2,(H,27,35)(H,28,36)", "smiles": "NNC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)NN)n2C3CCCCC3)n1C4CCCCC4"}, {"compound_id": 3246105, "pref_name": "9-ANTHRACENEMETHANOL", "inchikey": "JCJNNHDZTLRSGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9,16H,10H2", "smiles": "OCc1c2ccccc2cc2c1cccc2"}, {"compound_id": 3231513, "pref_name": "SODIUM BROMATE", "inchikey": "XUXNAKZDHHEHPC-UHFFFAOYSA-M", "inchi": "InChI=1S/BrHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1", "smiles": "[Na+].[O-][Br](=O)=O"}, {"compound_id": 3457979, "pref_name": "N-(5-(2-(5-(4-CHLOROBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "XUZJOXWWDHMDAJ-POXWXXNJSA-N", "inchi": "InChI=1S/C29H22ClN5O4S2/c1-17-24(41-28(31-17)32-25(36)19-10-14-22(39-2)15-11-19)26(37)33-34-29-35(21-6-4-3-5-7-21)27(38)23(40-29)16-18-8-12-20(30)13-9-18/h3-16H,1-2H3,(H,33,37)(H,31,32,36)/b23-16-,34-29-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/S\\C(=C/c4ccc(Cl)cc4)\\C(=O)N3c5ccccc5"}, {"compound_id": 3436436, "pref_name": "1,4-BIS[5-(N,N-DIETHYLCARBAMOYL)-THIO-4-(N-BUTYL)-1,2,4-TRIAZOL-3-YL]-BUTANE", "inchikey": "OUDWZZJNRFOHAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H46N8O2S2/c1-7-13-19-33-21(27-29-23(33)37-25(35)31(9-3)10-4)17-15-16-18-22-28-30-24(34(22)20-14-8-2)38-26(36)32(11-5)12-6/h7-20H2,1-6H3", "smiles": "CCCCn1c(CCCCc2nnc(SC(=O)N(CC)CC)n2CCCC)nnc1SC(=O)N(CC)CC"}, {"compound_id": 3196927, "pref_name": "CYTIDINE 2'-MONOPHOSPHATE", "inchikey": "YQUAKORMLHPSLZ-XVFCMESISA-L", "inchi": "InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2", "smiles": "O=C1N=C(N)C=CN1C2OC(CO)C(O)C2OP(=O)([O-])[O-]"}, {"compound_id": 2318960, "pref_name": "METHAQUALONE HYDROCHLORIDE", "inchikey": "KJUHIXIWKSVBKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O.ClH/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19;/h3-10H,1-2H3;1H", "smiles": "Cc1ccccc1-n1c(C)nc2ccccc2c1=O.Cl"}, {"compound_id": 3449199, "pref_name": "BUTYL 4-(4,6-DIMETHYLPYRIMIDIN-2-YLOXY)PHENOXY ACETATE", "inchikey": "CGEWPYIBCSGCJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O4/c1-4-5-10-22-17(21)12-23-15-6-8-16(9-7-15)24-18-19-13(2)11-14(3)20-18/h6-9,11H,4-5,10,12H2,1-3H3", "smiles": "CCCCOC(=O)COc1ccc(Oc2nc(C)cc(C)n2)cc1"}, {"compound_id": 3443577, "pref_name": "6-(3-PENTYL-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE", "inchikey": "WALFXNMXRWZECP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O/c1-2-3-5-10-19-23-21-14-24(19)16-11-12-17-18(13-16)25-20(22-17)15-8-6-4-7-9-15/h4,6-9,11-14H,2-3,5,10H2,1H3", "smiles": "CCCCCc1nncn1c2ccc3nc(oc3c2)c4ccccc4"}, {"compound_id": 3427686, "pref_name": "(E)-1-PHENYL-3-THIOPHEN-2-YL-PROPENONE ", "inchikey": "VLDDOTFTMZJIEM-CMDGGOBGSA-N", "inchi": "InChI=1S/C13H10OS/c14-13(11-5-2-1-3-6-11)9-8-12-7-4-10-15-12/h1-10H/b9-8+", "smiles": "O=C(\\C=C\\c1cccs1)c2ccccc2"}, {"compound_id": 3256568, "pref_name": "3-(2-BORNYL)CYCLOHEXAN-1-OL", "inchikey": "IGEVVMFDMLDFFU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O/c1-15(2)12-7-8-16(15,3)14(10-12)11-5-4-6-13(17)9-11/h11-14,17H,4-10H2,1-3H3", "smiles": "OC1CCCC(C1)C2CC3CCC2(C)C3(C)C"}, {"compound_id": 3200353, "pref_name": "P-[[P-[ETHYL(2-HYDROXYETHYL)AMINO]PHENYL]AZO]BENZENESULPHONAMIDE", "inchikey": "ZIBVZNAFNFSEKY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20N4O3S/c1-2-20(11-12-21)15-7-3-13(4-8-15)18-19-14-5-9-16(10-6-14)24(17,22)23/h3-10,21H,2,11-12H2,1H3,(H2,17,22,23)", "smiles": "O=S(=O)(N)C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CCO)C=C1"}, {"compound_id": 3251467, "pref_name": "URIDYLYL-(3'<U+2192>5')-URIDINE", "inchikey": "KXSPLNAXPMVUEC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23N4O14P/c23-5-7-14(13(28)16(34-7)22-4-2-10(25)20-18(22)30)36-37(31,32)33-6-8-11(26)12(27)15(35-8)21-3-1-9(24)19-17(21)29/h1-4,7-8,11-16,23,26-28H,5-6H2,(H,31,32)(H,19,24,29)(H,20,25,30)", "smiles": "O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OC3C(O)C(OC3CO)N4C=CC(=O)NC4=O)C(O)C2O"}, {"compound_id": 3234016, "pref_name": "ISODECYL METHACRYLATE", "inchikey": "COCLLEMEIJQBAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-12(2)10-8-6-5-7-9-11-16-14(15)13(3)4/h12H,3,5-11H2,1-2,4H3", "smiles": "CC(C)CCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3200253, "pref_name": "3-OCTANOL, 3-METHYL-, 3-ACETATE", "inchikey": "PNBFEBGIWFNZLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-5-7-8-9-11(4,6-2)13-10(3)12/h5-9H2,1-4H3", "smiles": "CCCCCC(C)(CC)OC(C)=O"}, {"compound_id": 3261085, "pref_name": "3-METHYL-5-OXOPENTYL ACETATE", "inchikey": "PEIGDAJJNZNVBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-7(3-5-9)4-6-11-8(2)10/h5,7H,3-4,6H2,1-2H3", "smiles": "CC(CCOC(C)=O)CC=O"}, {"compound_id": 3459157, "pref_name": "4-(BIS(5-METHYL-2-PHENYL-1H-INDOL-3-YL)METHYL)-3-METHYL-1H-PYRAZOL-5(4H)-ONE", "inchikey": "BULFSIYUOXZDSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H30N4O/c1-20-14-16-27-25(18-20)30(33(36-27)23-10-6-4-7-11-23)32(29-22(3)38-39-35(29)40)31-26-19-21(2)15-17-28(26)37-34(31)24-12-8-5-9-13-24/h4-19,29,32,36-37H,1-3H3,(H,39,40)", "smiles": "CC1=NNC(=O)C1C(c2c([nH]c3ccc(C)cc23)c4ccccc4)c5c([nH]c6ccc(C)cc56)c7ccccc7"}, {"compound_id": 3231826, "pref_name": "HEPTA-1,6-DIEN-4-OL", "inchikey": "UTGFOWQYZKTZTN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O/c1-3-5-7(8)6-4-2/h3-4,7-8H,1-2,5-6H2", "smiles": "OC(CC=C)CC=C"}, {"compound_id": 3203286, "pref_name": "2-AMINO-5,6-DIMETHYLBENZOTHIAZOLE", "inchikey": "IODWHFFPQHUDAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2S/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H2,10,11)", "smiles": "Cc1cc2c(cc1C)nc(N)s2"}, {"compound_id": 3262313, "pref_name": "BENZOSELENAZOLE, 2-METHYL-", "inchikey": "VYFYELQQECQPHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NSe/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3", "smiles": "Cc1nc2c([se]1)cccc2"}, {"compound_id": 3458257, "pref_name": "(4-BENZYL-PIPERIDIN-1-YL)-[1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOL-4-YL]METHANONE", "inchikey": "FTMVMODPXQFRNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O/c32-27(30-16-13-22(14-17-30)18-21-8-3-1-4-9-21)25-20-31(24-11-5-2-6-12-24)29-26(25)23-10-7-15-28-19-23/h1-12,15,19-20,22H,13-14,16-18H2", "smiles": "O=C(N1CCC(Cc2ccccc2)CC1)c3cn(nc3c4cccnc4)c5ccccc5"}, {"compound_id": 3450751, "pref_name": "5-METHYLENE-2,3,4,4-TETRAMETHYLCYCLOPENT-2-ENONE", "inchikey": "HPRXOWFUCCMLJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-6-7(2)10(4,5)8(3)9(6)11/h3H2,1-2,4-5H3", "smiles": "CC1=C(C)C(C)(C)C(=C)C1=O"}, {"compound_id": 3198850, "pref_name": "IOSIMENOL", "inchikey": "DLPPIGPJCKKVBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H36I6N6O14/c32-20-16(28(38)54)22(34)26(24(36)18(20)30(56)40-2-10(48)6-44)42(4-12(50)8-46)14(52)1-15(53)43(5-13(51)9-47)27-23(35)17(29(39)55)21(33)19(25(27)37)31(57)41-3-11(49)7-45/h10-13,44-51H,1-9H2,(H2,38,54)(H2,39,55)(H,40,56)(H,41,57)", "smiles": "NC(=O)c1c(I)c(N(CC(O)CO)C(=O)CC(=O)N(CC(O)CO)c2c(I)c(C(N)=O)c(I)c(C(=O)NCC(O)CO)c2I)c(I)c(C(=O)NCC(O)CO)c1I"}, {"compound_id": 3204019, "pref_name": "(5-HYDROXY-6-METHOXY-1H-INDOL-3-YL)-(3,4,5-TRIMETHOXYPHENYL)METHANONE", "inchikey": "KJQRQXULEOYSKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO6/c1-23-15-8-13-11(7-14(15)21)12(9-20-13)18(22)10-5-16(24-2)19(26-4)17(6-10)25-3/h5-9,20-21H,1-4H3", "smiles": "COc1cc2c(cc1O)c(c[nH]2)C(=O)c1cc(c(c(c1)OC)OC)OC"}, {"compound_id": 3262013, "pref_name": "SULFACECOLE", "inchikey": "HZSKRKPZUQECIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O5S/c1-3-21-9-14(18)15-11-4-6-12(7-5-11)23(19,20)17-13-8-10(2)22-16-13/h4-8H,3,9H2,1-2H3,(H,15,18)(H,16,17)", "smiles": "CCOCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)on1"}, {"compound_id": 3457011, "pref_name": "O,O'-DIMETHYL-ALPHA-(2,3-DIMETHYLPHENOXYACETOXY)-ALPHA-(FURAN-2-YL)-METHYLPHOSPHONATE", "inchikey": "KIFHTSNXDPKHNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21O7P/c1-12-7-5-8-14(13(12)2)23-11-16(18)24-17(15-9-6-10-22-15)25(19,20-3)21-4/h5-10,17H,11H2,1-4H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(C)c1C)c2occc2"}, {"compound_id": 3451160, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-METHYLPHENYLAMINO)-1,4,6,7,8-PENTAHYDRO QUINOLINE-3-CARBOXYLATE", "inchikey": "JVPBUXJZDGSGOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H31ClN4O3/c1-5-38-29(37)26-24(20-14-18-8-6-7-9-21(18)33-27(20)31)25-22(15-30(3,4)16-23(25)36)35(28(26)32)34-19-12-10-17(2)11-13-19/h6-14,24,34H,5,15-16,32H2,1-4H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C3=C(C1c4cc5ccccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3449156, "pref_name": "1-ALLYL-2,3-BIS(ISOPENTYLOXY)BENZENE", "inchikey": "FQKLFWNJUYLZGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O2/c1-6-8-17-9-7-10-18(20-13-11-15(2)3)19(17)21-14-12-16(4)5/h6-7,9-10,15-16H,1,8,11-14H2,2-5H3", "smiles": "CC(C)CCOc1cccc(CC=C)c1OCCC(C)C"}, {"compound_id": 3252623, "pref_name": "2-HYDROXYETHYL 3-METHYLSALICYLATE", "inchikey": "JKOGEZFQRFHRGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-7-3-2-4-8(9(7)12)10(13)14-6-5-11/h2-4,11-12H,5-6H2,1H3", "smiles": "Cc1cccc(C(=O)OCCO)c1O"}, {"compound_id": 3201002, "pref_name": "3-(1-PYRROLIDINYL)PROPANE-1,2-DIOL", "inchikey": "MFPZRSWYUKWRIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO2/c9-6-7(10)5-8-3-1-2-4-8/h7,9-10H,1-6H2", "smiles": "OCC(O)CN1CCCC1"}, {"compound_id": 3429300, "pref_name": "3-[(Z)-2-PHENYLVINYL]PYRIDINE ", "inchikey": "RMSGACVDMOLUPL-HJWRWDBZSA-N", "inchi": "InChI=1S/C13H11N/c1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13/h1-11H/b9-8-", "smiles": "C(=C/c1cccnc1)/c2ccccc2"}, {"compound_id": 3233707, "pref_name": "TRICHLOROISOBUTYLSILANE", "inchikey": "GBXOGFTVYQSOID-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9Cl3Si/c1-4(2)3-8(5,6)7/h4H,3H2,1-2H3", "smiles": "Cl[Si](Cl)(Cl)CC(C)C"}, {"compound_id": 3209912, "pref_name": "PHTHALIC ACID, DIUNDECYL ESTER, BRANCHED AND LINEAR", "inchikey": "JOHNPRHIYSPRSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H52O4/c1-5-9-10-11-12-13-14-15-16-19-24-34-30(32)28-22-17-18-23-29(28)31(33)35-25-27(21-7-3)26(8-4)20-6-2/h17-18,22-23,26-27H,5-16,19-21,24-25H2,1-4H3", "smiles": "CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(CCC)C(CC)CCC"}, {"compound_id": 3447563, "pref_name": "2-(2-CHLOROACETAMIDO)-3-(FURAN-2-YL)-N-(THIAZOL-2-YL)PROPANAMIDE", "inchikey": "WUDHHZVZBFSTJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClN3O3S/c13-7-10(17)15-9(6-8-2-1-4-19-8)11(18)16-12-14-3-5-20-12/h1-5,9H,6-7H2,(H,15,17)(H,14,16,18)", "smiles": "ClCC(=O)NC(Cc1occc1)C(=O)Nc2nccs2"}, {"compound_id": 3262202, "pref_name": "5,6-DIMETHYL-2-(METHYLAMINO)PYRIMIDIN-4-YL DIMETHYLCARBAMATE", "inchikey": "GTKRZJVAXAQBMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N4O2/c1-6-7(2)12-9(11-3)13-8(6)16-10(15)14(4)5/h1-5H3,(H,11,12,13)", "smiles": "CNc1nc(C)c(C)c(OC(=O)N(C)C)n1"}, {"compound_id": 3196975, "pref_name": "20-TRIFLUOROMETHYLLEUKOTRIENE B4", "inchikey": "YKIRCSCMMMEEDI-QAASZIRWSA-N", "inchi": "InChI=1S/C20H29F3O4/c21-20(22,23)16-9-5-1-2-6-11-17(24)12-7-3-4-8-13-18(25)14-10-15-19(26)27/h2-4,6-8,12-13,17-18,24-25H,1,5,9-11,14-16H2,(H,26,27)/b4-3+,6-2-,12-7+,13-8-/t17-,18-/m1/s1", "smiles": "O[C@@H](CCCC(O)=O)C=C/C=C/C=C/[C@H](O)CC=C/CCCCC(F)(F)F"}, {"compound_id": 3453802, "pref_name": "N-(5-CHLORO-2-ETHOXYPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "AHJGNHPCQRFWHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClN2O2/c1-3-15-11-6-5-9(12)7-10(11)13-8-14-16-4-2/h5-8H,3-4H2,1-2H3,(H,13,14)", "smiles": "CCO\\N=C\\Nc1cc(Cl)ccc1OCC"}, {"compound_id": 3205185, "pref_name": "1,5-DIHYDROXY-4-((1-METHYLETHYL)AMINO)-8-NITROANTHRAQUINONE", "inchikey": "QUGVPYUFTHJBAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O6/c1-7(2)18-8-3-5-10(20)14-12(8)16(22)15-11(21)6-4-9(19(24)25)13(15)17(14)23/h3-7,18,20-21H,1-2H3", "smiles": "CC(C)Nc1c2C(=O)c3c(O)ccc(c3C(=O)c2c(O)cc1)[N+](=O)[O-]"}, {"compound_id": 3244239, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-[2-[4-(2-HYDROXYETHYL)PHENYL]ETHOXY]-", "inchikey": "OKZRROQYZKWXOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21NO5/c25-22-19(30-12-10-15-7-5-14(6-8-15)9-11-26)13-18(27)20-21(22)24(29)17-4-2-1-3-16(17)23(20)28/h1-8,13,26-27H,9-12,25H2", "smiles": "Nc1c(OCCc2ccc(CCO)cc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3458120, "pref_name": "4-[3-(4-NITRO-BENZOYL)-2,4-DIOXO-THIAZOLIDIN-5-YLIDENEMETHYL]-N-(4-PHENYL-THIAZOL-2-YL)-BENZENESULFONAMIDE", "inchikey": "VXHUBMGTNIZYLZ-HMAPJEAMSA-N", "inchi": "InChI=1S/C26H16N4O7S3/c31-23(18-8-10-19(11-9-18)30(34)35)29-24(32)22(39-26(29)33)14-16-6-12-20(13-7-16)40(36,37)28-25-27-21(15-38-25)17-4-2-1-3-5-17/h1-15H,(H,27,28)/b22-14-", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)N2C(=O)S\\C(=C/c3ccc(cc3)S(=O)(=O)Nc4nc(cs4)c5ccccc5)\\C2=O"}, {"compound_id": 3230606, "pref_name": "2-NAPHTHALENESULFONIC ACID, 6-[[2-AMINO-4-[(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-3-[[4-[[4-[[7-[[2-AMINO-4-[(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-1-HYDROXY-3-SULFO-2-NAPHTHALENYL]AZO]PHENYL]AMINO]-3-SULFOPHENYL]AZO]-4-HYDROXY-, TRISODIUM SALT", "inchikey": "ZCLZGAIIRSGUNH-UHFFFAOYSA-K", "inchi": "InChI=1/C48H43N13O13S3.3Na/c49-37-23-30(51-15-17-62)9-12-39(37)58-55-32-3-1-26-19-43(76(69,70)71)45(47(64)35(26)21-32)60-54-29-7-5-28(6-8-29)53-41-14-11-34(25-42(41)75(66,67)68)57-61-46-44(77(72,73)74)20-27-2-4-33(22-36(27)48(46)65)56-59-40-13-10-31(24-38(40)50)52-16-18-63;;;/h1-14,19-25,51-53,62-65H,15-18,49-50H2,(H,66,67,68)(H,69,70,71)(H,72,73,74);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=CC(N=NC3=CC=C(C=C3N)NCCO)=CC2=C(O)C1N=NC4=CC=C(C=C4)NC5=CC=C(N=NC=6C(O)=C7C=C(N=NC8=CC=C(C=C8N)NCCO)C=CC7=CC6S(=O)(=O)[O-])C=C5S(=O)(=O)[O-]"}, {"compound_id": 3194572, "pref_name": "4-PHENYLPENTAN-2-OL", "inchikey": "LPZYYWRJFDZTJI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O/c1-9(8-10(2)12)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3", "smiles": "OC(C)CC(C=1C=CC=CC1)C"}, {"compound_id": 3208736, "pref_name": "CYCLOHEXANE, (2-BROMOETHYL)-", "inchikey": "JRQAAYVLPPGEHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15Br/c9-7-6-8-4-2-1-3-5-8/h8H,1-7H2", "smiles": "BrCCC1CCCCC1"}, {"compound_id": 3447044, "pref_name": "(-)-ALPHA-COPAENE", "inchikey": "VLXDPFLIRFYIME-MFEYBKIZSA-N", "inchi": "InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12-,13?,14+,15?/m1/s1", "smiles": "CC(C)C1CCC2(C)[C@@H]3CC=C(C)[C@H]2C13"}, {"compound_id": 3261625, "pref_name": "PROPANOIC ACID, 2-METHYL-, DECAHYDRO-2-NAPHTHALENYL ESTER", "inchikey": "KWWPABFNYJNITP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O2/c1-10(2)14(15)16-13-8-7-11-5-3-4-6-12(11)9-13/h10-13H,3-9H2,1-2H3", "smiles": "CC(C)C(=O)OC1CCC2CCCCC2C1"}, {"compound_id": 3455822, "pref_name": "(S)-4-((S)-SEC-BUTYL)-2-(3,7-DIMETHYL-OCT-6-ENYLOXY)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "NICCERSNLYUSHY-QNBXZPKWSA-N", "inchi": "InChI=1S/C16H32NO2PS/c1-6-15(5)16-12-19-20(21,17-16)18-11-10-14(4)9-7-8-13(2)3/h8,14-16H,6-7,9-12H2,1-5H3,(H,17,21)/t14?,15-,16+,20?/m0/s1", "smiles": "CC[C@H](C)[C@H]1COP(=S)(N1)OCCC(C)CCC=C(C)C"}, {"compound_id": 3437667, "pref_name": "1-[2-(4-ETHOXYCARBONYLPIPERAZINE-1-YL)ACETYL]-3,5-DIMETHYL-2,6-BIS(P-CHLOROPHENYL)PIPERIDIN-4-ONE", "inchikey": "QHIXIBOEFXREHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33Cl2N3O4/c1-4-37-28(36)32-15-13-31(14-16-32)17-24(34)33-25(20-5-9-22(29)10-6-20)18(2)27(35)19(3)26(33)21-7-11-23(30)12-8-21/h5-12,18-19,25-26H,4,13-17H2,1-3H3", "smiles": "CCOC(=O)N1CCN(CC(=O)N2C(C(C)C(=O)C(C)C2c3ccc(Cl)cc3)c4ccc(Cl)cc4)CC1"}, {"compound_id": 3238383, "pref_name": "4-[(DIPHENYLMETHOXY)METHYL]PIPERIDINE", "inchikey": "BSSMSDMDCCVWTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO/c1-3-7-17(8-4-1)19(18-9-5-2-6-10-18)21-15-16-11-13-20-14-12-16/h1-10,16,19-20H,11-15H2", "smiles": "C(OC(c1ccccc1)c1ccccc1)C1CCNCC1"}, {"compound_id": 2324538, "pref_name": "SERALUTINIB", "inchikey": "JHJNPOSPVGRIAN-SFHVURJKSA-N", "inchi": "InChI=1S/C27H27N5O3/c1-17-10-21(14-28-13-17)27(33)31-22-7-5-6-19(11-22)18(2)30-26-16-29-15-23(32-26)20-8-9-24(34-3)25(12-20)35-4/h5-16,18H,1-4H3,(H,30,32)(H,31,33)/t18-/m0/s1", "smiles": "COc1ccc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cncc(C)c4)c3)n2)cc1OC"}, {"compound_id": 3240183, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-4-[(1-OXOPROPYL)AMINO]ANTHRACENE-2-SULPHONATE", "inchikey": "JHAHDCPFQOBOIT-UHFFFAOYSA-M", "inchi": "InChI=1/C17H14N2O6S.Na/c1-2-12(20)19-10-7-11(26(23,24)25)15(18)14-13(10)16(21)8-5-3-4-6-9(8)17(14)22;/h3-7H,2,18H2,1H3,(H,19,20)(H,23,24,25);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC(=O)CC"}, {"compound_id": 3434011, "pref_name": "(5-(3-FLUOROPHENYL)FURAN-2-YL)METHYL 2,6-DICHLOROBENZOYLCARBAMATE", "inchikey": "ABAHDRNQHUTLAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl2FNO4/c20-14-5-2-6-15(21)17(14)18(24)23-19(25)26-10-13-7-8-16(27-13)11-3-1-4-12(22)9-11/h1-9H,10H2,(H,23,24,25)", "smiles": "Fc1cccc(c1)c2oc(COC(=O)NC(=O)c3c(Cl)cccc3Cl)cc2"}, {"compound_id": 3252536, "pref_name": "PHORATE SULFOXIDE", "inchikey": "XRQHTUDGPWMPKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3", "smiles": "CCOP(=S)(OCC)SCS(=O)CC"}, {"compound_id": 3260879, "pref_name": "DECARBAMOYLGONYAUTOXIN-3", "inchikey": "AJLCXXKDNUGKKH-LIIKNNTCSA-N", "inchi": "InChI=1S/C9H16N6O7S/c10-6-13-5-3(2-16)12-7(11)15-1-4(22-23(19,20)21)9(17,18)8(5,15)14-6/h3-5,16-18H,1-2H2,(H2,11,12)(H3,10,13,14)(H,19,20,21)/t3-,4?,5-,8-/m0/s1", "smiles": "NC1=N[C@@]23[C@@H](N1)[C@H](CO)N=C(N)N2CC(OS(O)(=O)=O)C3(O)O"}, {"compound_id": 3230925, "pref_name": "CYCLOHEXANONE, 4-HYDROXY-2,2,6-TRIMETHYL-, (4R,6R)-", "inchikey": "CSPVUHYZUZZRGF-RNFRBKRXSA-N", "smiles": "C[C@@H]1C[C@@H](O)CC(C)(C)C1=O"}, {"compound_id": 3194724, "pref_name": "A 75200", "inchikey": "HAEPGZUGYMHCJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO2/c1-2-5-16(6-3-1)17-11-12-23(13-17)14-18-7-4-8-20-19(18)9-10-21-22(20)25-15-24-21/h1-3,5-6,9-10,17-18H,4,7-8,11-15H2", "smiles": "C1CC(CN2CCC(C2)c3ccccc3)c4ccc5OCOc5c4C1"}, {"compound_id": 3219079, "pref_name": "2-METHYL-INDAN-1-ONE", "inchikey": "BEKNOGMQVKBMQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O/c1-7-6-8-4-2-3-5-9(8)10(7)11/h2-5,7H,6H2,1H3", "smiles": "CC1Cc2ccccc2C1=O"}, {"compound_id": 3201024, "pref_name": "CLOXYQUIN", "inchikey": "CTQMJYWDVABFRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H", "smiles": "Oc1ccc(Cl)c2cccnc12"}, {"compound_id": 3259648, "pref_name": "2,2'-DIPICOLYLAMINE", "inchikey": "KXZQYLBVMZGIKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2", "smiles": 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{"compound_id": 3444535, "pref_name": "3-BENZYL-2-[N'-(2-METHYL-BENZYLIDENE)-HYDRAZINO]-3H-QUINAZOLIN-4-ONE", "inchikey": "HMHVAHAEUAZEEV-BUVRLJJBSA-N", "inchi": "InChI=1S/C23H20N4O/c1-17-9-5-6-12-19(17)15-24-26-23-25-21-14-8-7-13-20(21)22(28)27(23)16-18-10-3-2-4-11-18/h2-15H,16H2,1H3,(H,25,26)/b24-15+", "smiles": "Cc1ccccc1\\C=N\\NC2=Nc3ccccc3C(=O)N2Cc4ccccc4"}, {"compound_id": 3237302, "pref_name": "1-BROMOETHYL ETHYL CARBONATE", "inchikey": "RKRZYVQFKUXDEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9BrO3/c1-3-8-5(7)9-4(2)6/h4H,3H2,1-2H3", "smiles": "O=C(OCC)OC(Br)C"}, {"compound_id": 2319525, "pref_name": "T-2000", "inchikey": "RRFBTKHQZRCRSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O5/c1-26-13-21-17(23)20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)18(24)22(14-27-2)19(21)25/h3-12H,13-14H2,1-2H3", "smiles": "COCN1C(=O)N(COC)C(=O)C(c2ccccc2)(c2ccccc2)C1=O"}, {"compound_id": 3452420, "pref_name": "4-(4-((HYDROXYIMINO)(2-METHOXYPHENYL)METHYL)PYRIMIDIN-2-YLAMINO)BENZONITRILE", "inchikey": "KXQASYWSNKESGW-MOHJPFBDSA-N", "inchi": "InChI=1S/C19H15N5O2/c1-26-17-5-3-2-4-15(17)18(24-25)16-10-11-21-19(23-16)22-14-8-6-13(12-20)7-9-14/h2-11,25H,1H3,(H,21,22,23)/b24-18-", "smiles": "COc1ccccc1\\C(=N\\O)\\c2ccnc(Nc3ccc(cc3)C#N)n2"}, {"compound_id": 3449473, "pref_name": "(1R,5R)-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 3,3-DIPHENYLPROPANOATE", "inchikey": "MPDVPOAMVNWEEK-WOJBJXKFSA-N", "inchi": "InChI=1S/C23H27NO2/c1-24-19-12-13-20(24)15-21(14-19)26-23(25)16-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-22H,12-16H2,1H3/t19-,20-/m1/s1", "smiles": "CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)CC(c3ccccc3)c4ccccc4"}, {"compound_id": 3256659, "pref_name": "7-CHLORO-5-(2-CHLOROPHENYL)-2,3-DIHYDRO-2-OXO-1H-1,4-BENZODIAZEPIN-3-YL PIVALATE", "inchikey": "JFOCMCPAFDDCKV-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18Cl2N2O3/c1-20(2,3)19(26)27-18-17(25)23-15-9-8-11(21)10-13(15)16(24-18)12-6-4-5-7-14(12)22/h4-10,18H,1-3H3,(H,23,25)", "smiles": "O=C(OC1N=C(C=2C=CC=CC2Cl)C=3C=C(Cl)C=CC3NC1=O)C(C)(C)C"}, {"compound_id": 3451046, "pref_name": "(1S,2R,3S,6S,7S,9S,10R,11S,12R,13R,15R)-2,6,9,11,13-PENTAHYDROXY-3,7,10-TRIMETHYL-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "JZKLLFDBHRKRQC-OGSBWILQSA-N", "inchi": "InChI=1S/C25H35NO9/c1-12(2)23(31)18(33-16(28)14-7-6-10-26-14)25(32)19(4)11-22(30)20(23,5)17(34-25)24(35-22)15(27)13(3)8-9-21(19,24)29/h6-7,10,12-13,15,17-18,26-27,29-32H,8-9,11H2,1-5H3/t13-,15+,17+,18+,19-,20-,21-,22-,23+,24-,25-/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(O)O[C@@H]4[C@@]1(C)[C@]5(O)C[C@@]3(C)[C@@]6(O)CC[C@H](C)[C@@H](O)[C@]46O5"}, {"compound_id": 3447385, "pref_name": "6,19-DIACETYLTEUMASSILIN", "inchikey": "ZLTPMSDLOYFJIV-JVESWOHHSA-N", "inchi": "InChI=1S/C24H34O7/c1-15-10-21(31-17(3)26)24(14-29-16(2)25)20(6-5-8-23(24)13-30-23)22(15,4)11-19(27)18-7-9-28-12-18/h7,9,12,15,19-21,27H,5-6,8,10-11,13-14H2,1-4H3/t15-,19+,20-,21+,22+,23+,24+/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CCC[C@]23CO3)[C@@]1(C)C[C@H](O)c4cocc4"}, {"compound_id": 3211576, "pref_name": "2-METHYLPALMITIC ACID", "inchikey": "AXPAUZGVNGEWJD-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)", "smiles": "O=C(O)C(C)CCCCCCCCCCCCCC"}, {"compound_id": 3437022, "pref_name": "2',2'-DIMETHYL-7'-(3-METHYLBUT-2-ENYL)-2,6'-BICHROMAN-7,8'-DIOL", "inchikey": "QSCBHDIGHKHWKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28O4/c1-15(2)5-9-19-20(13-17-11-12-25(3,4)29-24(17)23(19)27)21-10-7-16-6-8-18(26)14-22(16)28-21/h5-6,8,11-14,21,26-27H,7,9-10H2,1-4H3", "smiles": "CC(=CCc1c(O)c2OC(C)(C)C=Cc2cc1C3CCc4ccc(O)cc4O3)C"}, {"compound_id": 3228884, "pref_name": "5,6,7,8-TETRAHYDROQUINOLINE", "inchikey": "YQDGQEKUTLYWJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h3,5,7H,1-2,4,6H2", "smiles": "C1CCc2c(C1)cccn2"}, {"compound_id": 3436583, "pref_name": "1-(4-METHOXYPHENYL)-3-(6-METHOXYBENZOTHIAZOL-2-YL)UREA", "inchikey": "GGWKDIDSTOXJSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O3S/c1-21-11-5-3-10(4-6-11)17-15(20)19-16-18-13-8-7-12(22-2)9-14(13)23-16/h3-9H,1-2H3,(H2,17,18,19,20)", "smiles": "COc1ccc(NC(=O)Nc2nc3ccc(OC)cc3s2)cc1"}, {"compound_id": 3441797, "pref_name": "2-(METHYLSULFONYL)-5-(2,6-DICHLOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "OOXIZJPSDKFHSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl2N2O3S/c1-17(14,15)9-13-12-8(16-9)7-5(10)3-2-4-6(7)11/h2-4H,1H3", "smiles": "CS(=O)(=O)c1oc(nn1)c2c(Cl)cccc2Cl"}, {"compound_id": 2319146, "pref_name": "ELZASONAN HYDROCHLORIDE", "inchikey": "NMTRXBJYASHMND-UXTSPRGOSA-N", "inchi": "InChI=1S/C22H23Cl2N3OS.ClH/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17;/h2-7,14-15H,8-13H2,1H3;1H/b21-14-;", "smiles": "CN1CCN(c2ccccc2/C=C2\\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.Cl"}, {"compound_id": 3259630, "pref_name": "BENZOFURAN-2-CARBOXALDEHYDE", "inchikey": "ADDZHRRCUWNSCS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H", "smiles": "O=CC=1OC=2C=CC=CC2C1"}, {"compound_id": 3258865, "pref_name": "3-[(3-CYCLOPENTYLOXY-4-METHOXYPHENYL)METHYL]-8-PROPAN-2-YL-7H-PURIN-3-IUM-6-AMINE", "inchikey": "IYHNJXKCTUQIRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N5O2/c1-13(2)20-24-18-19(22)23-12-26(21(18)25-20)11-14-8-9-16(27-3)17(10-14)28-15-6-4-5-7-15/h8-10,12-13,15H,4-7,11,22H2,1-3H3", "smiles": "CC(C)c1nc2c(N)ncn(Cc3ccc(c(c3)OC3CCCC3)OC)c2n1"}, {"compound_id": 3222046, "pref_name": "2,2,3,3,4,4,5,6,6-NONAFLUORO-5-(HEPTAFLUOROPROPYL)OXANE", "inchikey": "XKNYFWLDZZKNPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F16O/c9-1(2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)8(23,24)25-7(1,21)22", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 2323759, "pref_name": "GALLAMINE", "inchikey": "OZLPUNFFCJDMJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3", "smiles": "CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC"}, {"compound_id": 3443992, "pref_name": "N-(3-CHLOROPHENYL)-2-[6-(2-FLUOROBENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "MSHUCEXJDDGRNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14ClFN2O3S/c23-14-4-3-5-15(11-14)25-20(27)12-26-18-9-8-13(10-19(18)30-22(26)29)21(28)16-6-1-2-7-17(16)24/h1-11H,12H2,(H,25,27)", "smiles": "Fc1ccccc1C(=O)c2ccc3N(CC(=O)Nc4cccc(Cl)c4)C(=O)Sc3c2"}, {"compound_id": 3235488, "pref_name": "4-PHENYLTHIOMORPHOLINE 1,1-DIOXIDE", "inchikey": "OLQHDKQJHKZUNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2S/c12-14(13)8-6-11(7-9-14)10-4-2-1-3-5-10/h1-5H,6-9H2", "smiles": "O=S1(=O)CCN(CC1)c1ccccc1"}, {"compound_id": 3442952, "pref_name": "(3S)-4-(3-AMINO-1-((3AS,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)-3-(3-BENZYL-1-(4-METHOXYPHENYL)UREIDO)-4-OXOBUTANOIC ACID", "inchikey": "FBIWFIVFOVKIFF-NBSCZMAASA-N", "inchi": "InChI=1S/C30H38N4O10/c1-30(2)43-26-25(41-4)24(42-28(26)44-30)20(14-22(31)35)33-27(38)21(15-23(36)37)34(18-10-12-19(40-3)13-11-18)29(39)32-16-17-8-6-5-7-9-17/h5-13,20-21,24-26,28H,14-16H2,1-4H3,(H2,31,35)(H,32,39)(H,33,38)(H,36,37)/t20?,21-,24?,25+,26-,28-/m0/s1", "smiles": "CO[C@@H]1C(O[C@H]2OC(C)(C)O[C@@H]12)C(CC(=O)N)NC(=O)[C@H](CC(=O)O)N(C(=O)NCc3ccccc3)c4ccc(OC)cc4"}, {"compound_id": 3428818, "pref_name": "12-{2-[1-(3-CYCLOHEXYLOXY-PROPYL)-1H-INDOL-3-YL]-ACETYLAMINO}-DODECANOIC ACID ", "inchikey": "LBIPZCBQHPCVFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H48N2O4/c34-30(32-21-14-7-5-3-1-2-4-6-11-20-31(35)36)24-26-25-33(29-19-13-12-18-28(26)29)22-15-23-37-27-16-9-8-10-17-27/h12-13,18-19,25,27H,1-11,14-17,20-24H2,(H,32,34)(H,35,36)", "smiles": "OC(=O)CCCCCCCCCCCNC(=O)Cc1cn(CCCOC2CCCCC2)c3ccccc13"}, {"compound_id": 3196913, "pref_name": "5-[[2,3-DIHYDRO-1,3-DIOXO-2-(P-TOLYL)-1H-ISOINDOL-4-YL]AZO]-4-METHYL-2,6-BIS[[3-(2-PHENOXYETHOXY)PROPYL]AMINO]NICOTINONITRILE", "inchikey": "JLOYQEBEVYFOLX-UHFFFAOYSA-N", "inchi": "InChI=1/C44H45N7O6/c1-31-18-20-33(21-19-31)51-43(52)36-16-9-17-38(39(36)44(51)53)49-50-40-32(2)37(30-45)41(46-22-10-24-54-26-28-56-34-12-5-3-6-13-34)48-42(40)47-23-11-25-55-27-29-57-35-14-7-4-8-15-35/h3-9,12-21H,10-11,22-29H2,1-2H3,(H2,46,47,48)", "smiles": "N#CC1=C(N=C(NCCCOCCOC=2C=CC=CC2)C(N=NC3=CC=CC=4C(=O)N(C(=O)C34)C5=CC=C(C=C5)C)=C1C)NCCCOCCOC=6C=CC=CC6"}, {"compound_id": 3258682, "pref_name": "OXIRANEMETHANOL, 4-METHYLBENZENE-SULFONATE, (S)-", "inchikey": "NOQXXYIGRPAZJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-7-9-6-13-9/h2-5,9H,6-7H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)OCC1CO1"}, {"compound_id": 3234465, "pref_name": "NONADECYL D-GLUCOSIDE", "inchikey": "NYDYORLEZFCLCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-25-24(29)23(28)22(27)21(20-26)31-25/h21-29H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3247029, "pref_name": "DISODIUM 4,4'-(3H-2,1-BENZOXATHIOL-3-YLIDENE)BISPHENOLATE S,S-DIOXIDE", "inchikey": "MOHAVYLIGBAZHR-UHFFFAOYSA-L", "inchi": "InChI=1/C19H14O5S.2Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19;;/h1-12,20-21H;;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]c1ccc(cc1)C2(OS(=O)(=O)c3ccccc23)c4ccc([O-])cc4"}, {"compound_id": 3220867, "pref_name": "OXOTREMORINE", "inchikey": "RSDOPYMFZBJHRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2", "smiles": "O=C1CCCN1CC#CCN1CCCC1"}, {"compound_id": 3431607, "pref_name": "4-(4-((3-CHLOROPHENYL)(HYDROXYIMINO)METHYL)PYRIMIDIN-2-YLAMINO)BENZONITRILE ", "inchikey": "WECCENRKSBYQDU-ULJHMMPZSA-N", "inchi": "InChI=1S/C18H12ClN5O/c19-14-3-1-2-13(10-14)17(24-25)16-8-9-21-18(23-16)22-15-6-4-12(11-20)5-7-15/h1-10,25H,(H,21,22,23)/b24-17-", "smiles": "O\\N=C(\\c1cccc(Cl)c1)/c2ccnc(Nc3ccc(cc3)C#N)n2"}, {"compound_id": 3435308, "pref_name": "4-NITRO-BENZOIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "QRNHROKBYYKACJ-AJHZIAPWSA-N", "inchi": "InChI=1S/C28H23NO10/c1-34-22-9-16(10-23(35-2)26(22)39-27(30)14-3-5-18(6-4-14)29(32)33)24-19-11-21-20(37-13-38-21)8-15(19)7-17-12-36-28(31)25(17)24/h3-6,8-11,17,24-25H,7,12-13H2,1-2H3/t17-,24+,25-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC(=O)c2ccc(cc2)[N+](=O)[O-])[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3244956, "pref_name": "8-(2,2-DIETHOXYETHOXY)-2,6-DIMETHYLOCT-2-ENE", "inchikey": "NELFLEJGHKZFQI-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O3/c1-6-18-16(19-7-2)13-17-12-11-15(5)10-8-9-14(3)4/h9,15-16H,6-8,10-13H2,1-5H3", "smiles": "O(CCC(C)CCC=C(C)C)CC(OCC)OCC"}, {"compound_id": 3442031, "pref_name": "3-((4-BUTOXYPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "IBWAOAKSQHOHKD-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H23NO4/c1-4-5-10-23-14-8-6-13(7-9-14)17(21)16-15(20)11-19(12(2)3)18(16)22/h6-9,12,21H,4-5,10-11H2,1-3H3/b17-16-", "smiles": "CCCCOc1ccc(cc1)\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 3429585, "pref_name": "1-PHENYL-3-P-TOLYLPROP-2-EN-1-ONE ", "inchikey": "XNLFHCPVTULKIV-VAWYXSNFSA-N", "inchi": "InChI=1S/C16H14O/c1-13-7-9-14(10-8-13)11-12-16(17)15-5-3-2-4-6-15/h2-12H,1H3/b12-11+", "smiles": "Cc1ccc(\\C=C\\C(=O)c2ccccc2)cc1"}, {"compound_id": 3247266, "pref_name": "N-BROMOSACCHARIN", "inchikey": "QRADPXNAURXMSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrNO3S/c8-9-7(10)5-3-1-2-4-6(5)13(9,11)12/h1-4H", "smiles": "BrN1C(=O)c2c(cccc2)S1(=O)=O"}, {"compound_id": 3204698, "pref_name": "1,3-PROPANEDIAMINE, N-(3-AMINOPROPYL)-N'-[3-[(3-AMINOPROPYL)AMINO]PROPYL]-", "inchikey": "BELZJFWUNQWBES-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2", "smiles": "NCCCNCCCNCCCNCCCN"}, {"compound_id": 3435950, "pref_name": "N-(2-METHYLPHENYL)-N'-4-(PHENYL-1,3-THIAZOL-2-YL)-1,3,4-THIADIAZOLE-2,5-DIAMINE", "inchikey": "SJNCWYVUWSDPTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5S2/c1-12-7-5-6-10-14(12)19-17-22-23-18(25-17)21-16-20-15(11-24-16)13-8-3-2-4-9-13/h2-11H,1H3,(H,19,22)(H,20,21,23)", "smiles": "Cc1ccccc1Nc2nnc(Nc3nc(cs3)c4ccccc4)s2"}, {"compound_id": 3252591, "pref_name": "2-ISOPROPYL-5-METHYLHEXYL ACETATE", "inchikey": "QLFSGYMLVZGFJT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h9-10,12H,6-8H2,1-5H3", "smiles": "O=C(OCC(CCC(C)C)C(C)C)C"}, {"compound_id": 3227544, "pref_name": "4-METHYL-1,2,3-BENZOTRIAZOLE", "inchikey": "CMGDVUCDZOBDNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)", "smiles": "n1c2cccc(c2nn1)C"}, {"compound_id": 3201425, "pref_name": "1-NAPHTHALENOL, 2,4-DINITRO-", "inchikey": "FFRBMBIXVSCUFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2O5/c13-10-7-4-2-1-3-6(7)8(11(14)15)5-9(10)12(16)17/h1-5,13H", "smiles": "Oc1c2ccccc2c(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3224524, "pref_name": "CICROTOIC ACID", "inchikey": "WVRIPRILKKOIQL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H,11,12)", "smiles": "O=C(O)C=C(C)C1CCCCC1"}, {"compound_id": 2123189, "pref_name": "BETAXOLOL HYDROCHLORIDE", "inchikey": "CHDPSNLJFOQTRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H", "smiles": "CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl"}, {"compound_id": 3459510, "pref_name": "N6-(4-(4-AMINO-2-METHYLQUINOLIN-6-YLAMINO)-6-(METHYLTHIO)-1,3,5-TRIAZIN-2-YL)-N4,N4,2-TRIMETHYLQUINOLINE-4,6-DIAMINE", "inchikey": "QKDPMXVGMJXKLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N9S/c1-14-10-20(27)18-12-16(6-8-21(18)28-14)30-24-32-25(34-26(33-24)36-5)31-17-7-9-22-19(13-17)23(35(3)4)11-15(2)29-22/h6-13H,1-5H3,(H2,27,28)(H2,30,31,32,33,34)", "smiles": "CSc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc4ccc5nc(C)cc(N(C)C)c5c4)n1"}, {"compound_id": 3225976, "pref_name": "TEPIRINDOLE", "inchikey": "ZRCUMOBNOPSLKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2/c1-2-7-19-8-5-12(6-9-19)15-11-18-16-4-3-13(17)10-14(15)16/h3-5,10-11,18H,2,6-9H2,1H3", "smiles": "[H+].[Cl-].CCCN1CCC(=CC1)c2c[nH]c3ccc(Cl)cc23"}, {"compound_id": 2321530, "pref_name": "BUCLIZINE", "inchikey": "MOYGZHXDRJNJEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3", "smiles": "CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1"}, {"compound_id": 3216787, "pref_name": "TRISODIUM 4-[[3-[[3-[4,5-DIHYDRO-3-METHYL-5-OXO-4-[(4-SULPHONATOPHENYL)AZO]-1H-PYRAZOL-1-YL]PHENYL]AZO]-2,4-DIHYDROXYPHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "OUOXBRUBQVVMAO-UHFFFAOYSA-K", "inchi": "InChI=1/C38H28N10O13S3.3Na/c1-20-33(44-40-23-10-12-26(13-11-23)62(53,54)55)38(52)48(47-20)25-9-5-8-24(18-25)41-45-34-30(49)15-14-28(36(34)50)42-43-29-19-27(63(56,57)58)16-21-17-31(64(59,60)61)35(37(51)32(21)29)46-39-22-6-3-2-4-7-22;;;/h2-19,33,49-51H,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C=3C=CC=C(N=NC=4C(O)=CC=C(N=NC5=CC(=CC6=CC(=C(N=NC=7C=CC=CC7)C(O)=C56)S(=O)(=O)[O-])S(=O)(=O)[O-])C4O)C3"}, {"compound_id": 3243128, "pref_name": "1,5-DIAMINO-4,8-DIHYDROXYANTHRAQUINONE", "inchikey": "HSYLKWSCFRLSKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O4/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20/h1-4,17-18H,15-16H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O"}, {"compound_id": 3196370, "pref_name": "DELMITIDE", "inchikey": "SFGFYNXPJMOUHK-PKAFTLKUSA-N", "inchi": "InChI=1S/C59H105N17O11/c1-7-13-22-40(51(81)68-36-48(78)69-47(49(61)79)35-37-29-31-38(77)32-30-37)71-53(83)42(24-15-9-3)73-55(85)44(26-17-11-5)75-57(87)46(28-20-34-67-59(64)65)76-56(86)45(27-18-12-6)74-54(84)43(25-16-10-4)72-52(82)41(23-14-8-2)70-50(80)39(60)21-19-33-66-58(62)63/h29-32,39-47,77H,7-28,33-36,60H2,1-6H3,(H2,61,79)(H,68,81)(H,69,78)(H,70,80)(H,71,83)(H,72,82)(H,73,85)(H,74,84)(H,75,87)(H,76,86)(H4,62,63,66)(H4,64,65,67)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m1/s1", "smiles": "CCCC[C@@H](NC(=O)[C@@H](CCCC)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](CCCC)NC(=O)[C@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O"}, {"compound_id": 3234870, "pref_name": "BIS(2-HYDROXYETHYL)[2-(OCTADEC-9-ENOYLOXY)ETHYL]AMMONIUM ACETATE", "inchikey": "JPBUGLVVKDRPHS-UHFFFAOYSA-N", "inchi": "InChI=1/C24H47NO4.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)29-23-20-25(18-21-26)19-22-27;1-2(3)4/h9-10,26-27H,2-8,11-23H2,1H3;1H3,(H,3,4)", "smiles": "O=C(OCC[NH+](CCO)CCO)CCCCCCCC=CCCCCCCCC.[O-]C(C)=O"}, {"compound_id": 3222658, "pref_name": "1-HEXANOL, 6-AMINO-", "inchikey": "SUTWPJHCRAITLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2", "smiles": "NCCCCCCO"}, {"compound_id": 3430800, "pref_name": "7-HYDROXY ISOFLAVONE", "inchikey": "WMKOZARWBMFKAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H", "smiles": "Oc1ccc2C(=O)C(=COc2c1)c3ccccc3"}, {"compound_id": 3440345, "pref_name": "(E)-2,6-DIFLUORO-N-(4-((TRIMETHYLSILYLOXYIMINO)METHYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "FVVKAWTWWBNYIX-SRZZPIQSSA-N", "inchi": "InChI=1S/C18H19F2N3O3Si/c1-27(2,3)26-21-11-12-7-9-13(10-8-12)22-18(25)23-17(24)16-14(19)5-4-6-15(16)20/h4-11H,1-3H3,(H2,22,23,24,25)/b21-11+", "smiles": "C[Si](C)(C)O\\N=C\\c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3241504, "pref_name": "BUDDLEDIN D", "inchikey": "KXSUIPOSVGSLQP-CUOXCHRPSA-N", "smiles": "C/C/1=C/CCC(=C)[C@H]2CC([C@@H]2CC1=O)(C)C"}, {"compound_id": 3199479, "pref_name": "N-PHENYL-M-ANISIDINE", "inchikey": "MKASXAGBWHIGCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-10,14H,1H3", "smiles": "COc1cc(Nc2ccccc2)ccc1"}, {"compound_id": 3234784, "pref_name": "4-{4-[(4-CHLOROPHENYL)(PHENYL)METHYL]PIPERAZIN-1-YL}-4-OXOBUTANOIC ACID", "inchikey": "PZFKWKDGOCAIDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClN2O3/c22-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)24-14-12-23(13-15-24)19(25)10-11-20(26)27/h1-9,21H,10-15H2,(H,26,27)", "smiles": "OC(=O)CCC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1"}, {"compound_id": 3228678, "pref_name": "ISOBUTYL 4-OXOVALERATE", "inchikey": "WETOYPNHZMSVFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-7(2)6-12-9(11)5-4-8(3)10/h7H,4-6H2,1-3H3", "smiles": "CC(C)COC(=O)CCC(=O)C"}, {"compound_id": 3441078, "pref_name": "1-(FURAN-2-YLMETHYL)-2-(NITROMETHYLENE)IMIDAZOLIDINE", "inchikey": "TVRSSZLRXBNMLT-VQHVLOKHSA-N", "inchi": "InChI=1S/C9H11N3O3/c13-12(14)7-9-10-3-4-11(9)6-8-2-1-5-15-8/h1-2,5,7,10H,3-4,6H2/b9-7+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2occc2"}, {"compound_id": 3458645, "pref_name": "(E)-1-(2,5-DIMETHYLFURAN-3-YL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "AANJZWGOJJBIDR-RMKNXTFCSA-N", "inchi": "InChI=1S/C16H16O3/c1-11-10-15(12(2)19-11)16(17)9-6-13-4-7-14(18-3)8-5-13/h4-10H,1-3H3/b9-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc(C)oc2C)cc1"}, {"compound_id": 3436274, "pref_name": "2-[5-(2,5-DIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL]-PYRIDINE", "inchikey": "IDBNWKUMUKZMSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O2/c1-20-11-6-7-16(21-2)12(9-11)14-10-15(19-18-14)13-5-3-4-8-17-13/h3-9,14,18H,10H2,1-2H3", "smiles": "COc1ccc(OC)c(c1)C2CC(=NN2)c3ccccn3"}, {"compound_id": 3196683, "pref_name": "SODIUM 3-[[3-[4-(HEXADECYLOXY)PHENYL]-1,3-DIOXOPROPYL]AMINO]BENZENESULPHONATE", "inchikey": "VASNKHYSFYDYEM-UHFFFAOYSA-M", "inchi": "InChI=1/C31H45NO6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-38-28-21-19-26(20-22-28)30(33)25-31(34)32-27-17-16-18-29(24-27)39(35,36)37;/h16-22,24H,2-15,23,25H2,1H3,(H,32,34)(H,35,36,37);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=CC(=C1)S(=O)(=O)[O-])CC(=O)C2=CC=C(OCCCCCCCCCCCCCCCC)C=C2"}, {"compound_id": 3438369, "pref_name": "(E)ETHYL 2-AMINO-4-(4-BROMOPHENYL)-9-(4-FLUOROSTYRYL)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBOXYLATE", "inchikey": "JRGKIQYZYGLNMH-LHHJGKSTSA-N", "inchi": "InChI=1S/C29H22BrFN2O3/c1-2-35-29(34)25-24(18-6-10-20(30)11-7-18)23-16-9-19-8-15-22(33-26(19)27(23)36-28(25)32)14-5-17-3-12-21(31)13-4-17/h3-16,24H,2,32H2,1H3/b14-5+", "smiles": "CCOC(=O)C1=C(N)Oc2c(ccc3ccc(\\C=C\\c4ccc(F)cc4)nc23)C1c5ccc(Br)cc5"}, {"compound_id": 3435770, "pref_name": "N'-(4-(2-METHOXYPHENYLAMINO)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "NQMJPABVVPQXOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N9O2/c1-32-16-7-3-2-6-15(16)24-19-26-20(25-17-8-4-5-11-23-17)28-21(27-19)30-29-18(31)14-9-12-22-13-10-14/h2-13H,1H3,(H,29,31)(H3,23,24,25,26,27,28,30)", "smiles": "COc1ccccc1Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2"}, {"compound_id": 3439101, "pref_name": "3-(2,4-DIMETHOXYPHENY)-4-PHENYL-4,5-DIHYDRO-1HPYRAZOLE", "inchikey": "FXYXNBWKAUGOJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-20-13-8-9-14(16(10-13)21-2)17-15(11-18-19-17)12-6-4-3-5-7-12/h3-10,15,18H,11H2,1-2H3", "smiles": "COc1ccc(C2=NNCC2c3ccccc3)c(OC)c1"}, {"compound_id": 3232531, "pref_name": "CARBAMIC ACID, (3-ISOCYANATOMETHYLPHENYL)-, OXYDI-2,1-ETHANEDIYL ESTER", "inchikey": "GXMMZTHFSJKQLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O7/c27-15-23-13-17-3-1-5-19(11-17)25-21(29)32-9-7-31-8-10-33-22(30)26-20-6-2-4-18(12-20)14-24-16-28/h1-6,11-12H,7-10,13-14H2,(H,25,29)(H,26,30)", "smiles": "O=C=NCc1cc(NC(=O)OCCOCCOC(=O)Nc2cc(CN=C=O)ccc2)ccc1"}, {"compound_id": 2125275, "pref_name": "SODIUM TETRADECYL SULFATE", "inchikey": "FVEFRICMTUKAML-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H30O4S.Na/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17;/h12-14H,5-11H2,1-4H3,(H,15,16,17);/q;+1/p-1", "smiles": "CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+]"}, {"compound_id": 3439454, "pref_name": "6,8-DIBROMO-2-(3-HYDROXYPHENYL)-2,3-DIHYDROQUINOLIN-4(1H)-ONE", "inchikey": "WRMPTDWRHGAEGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Br2NO2/c16-9-5-11-14(20)7-13(18-15(11)12(17)6-9)8-2-1-3-10(19)4-8/h1-6,13,18-19H,7H2", "smiles": "Oc1cccc(c1)C2CC(=O)c3cc(Br)cc(Br)c3N2"}, {"compound_id": 3245612, "pref_name": "3,4,5-TRIHYDROXY-6-[5-(1-METHYLPYRROLIDIN-2-YL)PYRIDIN-2-YL]OXYOXANE-2-CARBOXYLIC ACID  (NICOTINE MET 15-354)", "inchikey": "XYVMGSRNVPTBHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O7/c1-18-6-2-3-9(18)8-4-5-10(17-7-8)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h4-5,7,9,11-14,16,19-21H,2-3,6H2,1H3,(H,22,23)", "smiles": "N1(C)C(CCC1)c2cnc(OC3OC(C(O)=O)C(O)C(O)C3O)cc2"}, {"compound_id": 3438820, "pref_name": "9-(4-ETHYLPIPERAZINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "LFDGHFFVVMPLPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O2S/c1-2-21-6-8-22(9-7-21)19(24)13-3-4-17-15(11-13)14-5-10-25-12-16(14)18(23)20-17/h3-4,11H,2,5-10,12H2,1H3,(H,20,23)", "smiles": "CCN1CCN(CC1)C(=O)c2ccc3NC(=O)C4=C(CCSC4)c3c2"}, {"compound_id": 3440719, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(3,4-DICHLORO-5-P-TOLYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "CXOVQSKKSWTPHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13Cl3FN3S/c1-10-6-8-11(9-7-10)17-15(22)16(23)18(28-17)20-25-19(26-27(20)2)14-12(21)4-3-5-13(14)24/h3-9H,1-2H3", "smiles": "Cc1ccc(cc1)c2sc(c(Cl)c2Cl)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3253640, "pref_name": "ETHYL INDOLE-2-CARBOXYLATE", "inchikey": "QQXQAEWRSVZPJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-7,12H,2H2,1H3", "smiles": "CCOC(=O)c1cc2c([nH]1)cccc2"}, {"compound_id": 3224286, "pref_name": "3-METHYL-2-NITROANISOLE", "inchikey": "MGBRGNWARSQECY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3", "smiles": "COc1cccc(C)c1[N+](=O)[O-]"}, {"compound_id": 3261243, "pref_name": "2,2,6-TRIMETHYLHEPTANE-3,5-DIONE", "inchikey": "KLKRGCUPZROPPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-7(2)8(11)6-9(12)10(3,4)5/h7H,6H2,1-5H3", "smiles": "CC(C)C(=O)CC(=O)C(C)(C)C"}, {"compound_id": 3232940, "pref_name": "ACETIC ACID, DICHLORO-, ETHYL ESTER", "inchikey": "IWYBVQLPTCMVFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3", "smiles": "CCOC(=O)C(Cl)Cl"}, {"compound_id": 3437471, "pref_name": "4-[4-(4-BENZHYDRYL-PIPERAZIN-1-YL)-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZINE-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "ATXFDEZDKGANIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H28F3N9O/c37-36(38,39)29-21-27(16-15-26(29)22-40)43-33-44-34(46-35(45-33)49-32-28-13-7-8-14-30(28)41-23-42-32)48-19-17-47(18-20-48)31(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-16,21,23,31H,17-20H2,(H,43,44,45,46)", "smiles": "FC(F)(F)c1cc(Nc2nc(Oc3ncnc4ccccc34)nc(n2)N5CCN(CC5)C(c6ccccc6)c7ccccc7)ccc1C#N"}, {"compound_id": 3232688, "pref_name": "ETHYL 5-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE", "inchikey": "AVSQIANZTCVZNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O2/c1-3-11-6(10)5-4(2)7-9-8-5/h3H2,1-2H3,(H,7,8,9)", "smiles": "CCOC(=O)c1n[nH]nc1C"}, {"compound_id": 3235859, "pref_name": "2-PROPENAMIDE, N-(METHOXYMETHYL)-2-METHYL-", "inchikey": "YOZHLACIXDCHPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c1-5(2)6(8)7-4-9-3/h1,4H2,2-3H3,(H,7,8)", "smiles": "COCNC(=O)C(=C)C"}, {"compound_id": 3455786, "pref_name": "5-BROMO-2-(4-BROMO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-METHYLPYRIMIDIN-4-OL", "inchikey": "XSRALKWKAAJACR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Br2N4O/c1-4-8(12)9(17)14-10(13-4)16-6(3)7(11)5(2)15-16/h1-3H3,(H,13,14,17)", "smiles": "Cc1nc(nc(O)c1Br)n2nc(C)c(Br)c2C"}, {"compound_id": 3451619, "pref_name": "4-PHENYL-2-[(4-CHLOROBENZOYL)-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "BHISLGYMGOBKIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3OSe/c17-13-8-6-12(7-9-13)15(21)19-20-16-18-14(10-22-16)11-4-2-1-3-5-11/h1-10H,(H,18,20)(H,19,21)", "smiles": "Clc1ccc(cc1)C(=O)NNC2=NC(=C[Se]2)c3ccccc3"}, {"compound_id": 3459673, "pref_name": "(E)-3-(5-(2-CHLOROBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "SSOMLQAXJZYDAY-KEBDBYFISA-N", "inchi": "InChI=1S/C18H10ClN3O3/c19-14-7-3-1-6-12(14)10-20-18-22-21-16(25-18)13-9-11-5-2-4-8-15(11)24-17(13)23/h1-10H/b20-10+", "smiles": "Clc1ccccc1\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3232651, "pref_name": "PACHYSAMINE B", "inchikey": "AMPGFGUJCWGBEW-BXEZMNAOSA-N", "smiles": "C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)N(C)C(=O)C=C(C)C)C)C)N(C)C"}, {"compound_id": 3230449, "pref_name": "5-CHLORO-2-FLUOROBENZONITRILE", "inchikey": "GJNJDELEHIGPKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H", "smiles": "N#CC1=CC(Cl)=CC=C1F"}, {"compound_id": 3207368, "pref_name": "ACETIC ACID, [2-(2-METHOXYETHOXY)ETHOXY]-", "inchikey": "YHBWXWLDOKIVCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O5/c1-10-2-3-11-4-5-12-6-7(8)9/h2-6H2,1H3,(H,8,9)", "smiles": "COCCOCCOCC(=O)O"}, {"compound_id": 3247102, "pref_name": "AZURE B", "inchikey": "KFZNPGQYVZZSNV-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H16N3S/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12/h4-9,16H,1-3H3/q+1", "smiles": "[Cl-].CNc1cc2c(cc1)nc1ccc(cc1[s+]2)N(C)C"}, {"compound_id": 3199217, "pref_name": "3-FORMYL-2,2,5,5-TETRAMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID", "inchikey": "QEIKJZZSMZXSAI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15NO3S/c1-8(2)6(7(12)13)10(5-11)9(3,4)14-8/h5-6H,1-4H3,(H,12,13)", "smiles": "CC1(C)SC(C)(C)N(C=O)C1C(=O)O"}, {"compound_id": 3447560, "pref_name": "2-(2-CHLOROACETAMIDO)-N-(2,6-DIETHYLPHENYL)-3-(FURAN-2-YL)PROPANAMIDE", "inchikey": "OZPDCTIAEOJFDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN2O3/c1-3-13-7-5-8-14(4-2)18(13)22-19(24)16(21-17(23)12-20)11-15-9-6-10-25-15/h5-10,16H,3-4,11-12H2,1-2H3,(H,21,23)(H,22,24)", "smiles": "CCc1cccc(CC)c1NC(=O)C(Cc2occc2)NC(=O)CCl"}, {"compound_id": 3229780, "pref_name": "ISOPROPYL LAURATE", "inchikey": "UJPPXNXOEVDSRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3460436, "pref_name": "2-(1H-INDOL-3-YL)-N-(6-((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)PYRIDIN-3-YL)ACETAMIDE", "inchikey": "QDWDISCDKSPYDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19N3O4/c1-15-10-25(30)32-22-12-18(7-8-19(15)22)31-24-9-6-17(14-27-24)28-23(29)11-16-13-26-21-5-3-2-4-20(16)21/h2-10,12-14,26H,11H2,1H3,(H,28,29)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)Cc4c[nH]c5ccccc45)cn3)ccc12"}, {"compound_id": 3213018, "pref_name": "DINITRO-O-XYLENE", "inchikey": "VLKYKLNZVULGQK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8N2O4/c1-5-3-4-7(9(11)12)8(6(5)2)10(13)14/h3-4H,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(C(=C1[N+](=O)[O-])C)C"}, {"compound_id": 3252006, "pref_name": "ISOCOPROPORPHYRIN", "inchikey": "UHKZSWAPQUEURH-NYAKJSRYSA-N", "inchi": "InChI=1S/C36H38N4O8/c1-5-20-17(2)25-13-26-18(3)21(6-9-33(41)42)29(38-26)15-31-23(8-11-35(45)46)24(12-36(47)48)32(40-31)16-30-22(7-10-34(43)44)19(4)27(39-30)14-28(20)37-25/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13?,26-13-,27-14-,28-14?,29-15?,30-16?,31-15-,32-16-", "smiles": "CCc1c(C)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3C"}, {"compound_id": 3442737, "pref_name": "6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(3,5-DICHLOROPHENYL)-1-(4-METHOXYBENZYL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "HSRDMFVQKCKVHB-ZVGZIQSMSA-N", "inchi": "InChI=1S/C32H32Cl2N2O7/c1-32(2)42-29-28(40-18-20-7-5-4-6-8-20)27(41-30(29)43-32)25-16-26(37)36(23-14-21(33)13-22(34)15-23)31(38)35(25)17-19-9-11-24(39-3)12-10-19/h4-15,25,27-30H,16-18H2,1-3H3/t25?,27-,28+,29-,30-/m1/s1", "smiles": "COc1ccc(CN2C(CC(=O)N(C2=O)c3cc(Cl)cc(Cl)c3)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OCc6ccccc6)cc1"}, {"compound_id": 3214302, "pref_name": "METHYL 12A-HYDROXY-3-OXO-5\u00df-CHOLAN-24-OATE", "inchikey": "LOJPGRHPJBGMMF-CNZSLQMUSA-N", "inchi": "InChI=1/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-16,18-22,27H,5-14H2,1-4H3", "smiles": "O=C(OC)CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CC(O)C12C"}, {"compound_id": 3239106, "pref_name": "N-DL-ALANYL-DL-NORVALINE", "inchikey": "AIPOPRCRQHBMLB-WDSKDSINSA-N", "inchi": "InChI=1/C8H16N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)", "smiles": "O=C(O)C(NC(=O)C(N)C)CCC"}, {"compound_id": 2126114, "pref_name": "CALCIUM CARBONATE", "inchikey": "VTYYLEPIZMXCLO-UHFFFAOYSA-L", "inchi": "InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2", "smiles": "O=C([O-])[O-].[Ca+2]"}, {"compound_id": 3227103, "pref_name": "TERT-BUTYLDICHLOROPHOSPHINE", "inchikey": "NMJASRUOIRRDSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9Cl2P/c1-4(2,3)7(5)6/h1-3H3", "smiles": "CC(C)(C)P(Cl)Cl"}, {"compound_id": 3440171, "pref_name": "DICYCLOPENTYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "ICSWZCYZUKRSAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28ClN3O4/c1-12-16(21(27)29-14-7-3-4-8-14)18(19-20(23)25-11-24-19)17(13(2)26-12)22(28)30-15-9-5-6-10-15/h11,14-15,18,26H,3-10H2,1-2H3,(H,24,25)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)OC2CCCC2)c3[nH]cnc3Cl)C(=O)OC4CCCC4"}, {"compound_id": 3235558, "pref_name": "4-CHLORO-3-PYRIDINESULPHONAMIDE", "inchikey": "DGIINIBYHCODIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClN2O2S/c6-4-1-2-8-3-5(4)11(7,9)10/h1-3H,(H2,7,9,10)", "smiles": "NS(=O)(=O)c1c(Cl)ccnc1"}, {"compound_id": 3442156, "pref_name": "4'-HYDROXYBUTYL-4-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]BUTANATE", "inchikey": "GOEMYEXTVBMPFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32ClN5O5/c1-3-26(14-17-8-9-19(22)23-13-17)21-18(27(30)31)15-25(16-24(21)2)10-6-7-20(29)32-12-5-4-11-28/h8-9,13,28H,3-7,10-12,14-16H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCCC(=O)OCCCCO)CN2C)[N+](=O)[O-]"}, {"compound_id": 3448125, "pref_name": "2-ETHOXY-3-PROPYL-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "ZAWJHMYBKHPVHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18NO2PS/c1-3-9-13-10-11-7-5-6-8-12(11)15-16(13,17)14-4-2/h5-8H,3-4,9-10H2,1-2H3", "smiles": "CCCN1Cc2ccccc2OP1(=S)OCC"}, {"compound_id": 3435673, "pref_name": "5-CHLORO-4-HEXYL-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE", "inchikey": "VZSJXZIRQPPOKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClNOS/c1-2-3-4-5-9-16-13(17)10-18-12-8-6-7-11(15)14(12)16/h6-8H,2-5,9-10H2,1H3", "smiles": "CCCCCCN1C(=O)CSc2cccc(Cl)c12"}, {"compound_id": 3212446, "pref_name": "2,6-DIETHYLANILINE", "inchikey": "FOYHNROGBXVLLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3", "smiles": "CCc1cccc(CC)c1N"}, {"compound_id": 3215707, "pref_name": "1-(2,4-DICHLOROPHENYL)CYCLOPROPANECARBONITRILE", "inchikey": "VDKKBWVLLSVWKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2N/c11-7-1-2-8(9(12)5-7)10(6-13)3-4-10/h1-2,5H,3-4H2", "smiles": "Clc1cc(Cl)c(cc1)C1(CC1)C#N"}, {"compound_id": 3238326, "pref_name": "N-[2-[4-[6-OXO-3-(PROPAN-2-YLAMINO)-1H-PYRIDIN-2-YL]PIPERAZINE-1-CARBONYL]-1H-INDOL-5-YL]METHANESULFONAMIDE", "inchikey": "XJERELUGQMAAEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N6O4S/c1-14(2)23-18-6-7-20(29)25-21(18)27-8-10-28(11-9-27)22(30)19-13-15-12-16(26-33(3,31)32)4-5-17(15)24-19/h4-7,12-14,23-24,26H,8-11H2,1-3H3,(H,25,29)", "smiles": "CC(C)Nc1ccc(nc1N1CCN(CC1)C(=O)c1cc2cc(ccc2[nH]1)NS(=O)(=O)C)O"}, {"compound_id": 3225818, "pref_name": "2,4-DIMETHOXYANILINE", "inchikey": "GEQNZVKIDIPGCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,9H2,1-2H3", "smiles": "COC1=CC(=C(C=C1)N)OC"}, {"compound_id": 3226135, "pref_name": "IOGLUCOL", "inchikey": "MKMHLTWTZQIVCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24I3N3O9/c1-6(27)24(3-4-25)13-10(20)8(17(32)22-2)9(19)12(11(13)21)23-18(33)16(31)15(30)14(29)7(28)5-26/h7,14-16,25-26,28-31H,3-5H2,1-2H3,(H,22,32)(H,23,33)", "smiles": "CNC(=O)c1c(I)c(NC(=O)C(O)C(O)C(O)C(O)CO)c(I)c(N(CCO)C(C)=O)c1I"}, {"compound_id": 3432913, "pref_name": "CYHALOTHRIN", "inchikey": "ZXQYGBMAQZUVMI-UNOMPAQXSA-N", "inchi": "InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-", "smiles": "CC1(C)C(\\C=C(/Cl)\\C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2"}, {"compound_id": 3441686, "pref_name": "PIPERITONE", "inchikey": "YSTPAHQEHQSRJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3", "smiles": "CC(C)C1CCC(=CC1=O)C"}, {"compound_id": 3202182, "pref_name": "10-UNDECENOIC ACID", "inchikey": "FRPZMMHWLSIFAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)", "smiles": "OC(=O)CCCCCCCCC=C"}, {"compound_id": 3199863, "pref_name": "OCTADECYLBENZENESULPHONIC ACID", "inchikey": "AQQPJNOXVZFTGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)28(25,26)27/h18-19,21-22H,2-17,20H2,1H3,(H,25,26,27)", "smiles": "CCCCCCCCCCCCCCCCCCc1ccccc1S(O)(=O)=O"}, {"compound_id": 3215552, "pref_name": "1,1,1-TRICHLORO-3,3,3-TRIFLUOROACETONE", "inchikey": "AVTAIKNWAIKGEV-UHFFFAOYSA-N", "inchi": "InChI=1/C3Cl3F3O/c4-2(5,6)1(10)3(7,8)9", "smiles": "O=C(C(F)(F)F)C(Cl)(Cl)Cl"}, {"compound_id": 3197896, "pref_name": "1-AMINO-2-PROPANOL", "inchikey": "HXKKHQJGJAFBHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3", "smiles": "CC(O)CN"}, {"compound_id": 3458883, "pref_name": "2,2-BIS-(4-AMINO-3-BROMO-PHENYL)-INDAN-1,3-DIONE", "inchikey": "XLZJYZURCMYCRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Br2N2O2/c22-15-9-11(5-7-17(15)24)21(12-6-8-18(25)16(23)10-12)19(26)13-3-1-2-4-14(13)20(21)27/h1-10H,24-25H2", "smiles": "Nc1ccc(cc1Br)C2(C(=O)c3ccccc3C2=O)c4ccc(N)c(Br)c4"}, {"compound_id": 3227201, "pref_name": "2-(2-BUTOXYETHOXY)ETHANOL", "inchikey": "OAYXUHPQHDHDDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3", "smiles": "CCCCOCCOCCO"}, {"compound_id": 3448443, "pref_name": "2-CHLORO-5-((2-(2-(3-FLUOROPROPYLTHIO)-1-NITROETHYLIDENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "CIIBGEWBKJMIBI-WYMLVPIESA-N", "inchi": "InChI=1S/C14H18ClFN4O2S/c15-13-3-2-11(8-18-13)9-19-6-5-17-14(19)12(20(21)22)10-23-7-1-4-16/h2-3,8,17H,1,4-7,9-10H2/b14-12+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\CSCCCF"}, {"compound_id": 3252979, "pref_name": "1,3-DIBROMOBENZENE", "inchikey": "JSRLURSZEMLAFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H", "smiles": "Brc1cccc(Br)c1"}, {"compound_id": 3196963, "pref_name": "POLYETHYLENETEREPHTHALATE MODIFIED WITH AZELAIC ACID AND DIETHYLENE GLYCOL", "inchikey": "OMANQXKGUWJXTD-JBJBFBLISA-N", "inchi": "InChI=1S/C23H26N2O6/c1-30-19(28)23-10-9-21-8-5-11-24(14-26)18(21)22(23,13-15(27)12-21)16-6-3-4-7-17(16)25(23)20(29)31-2/h3-4,6-7,14,18H,5,8-13H2,1-2H3/t18-,21+,22+,23+/m0/s1", "smiles": "[H][C@]12N(CCC[C@]11CC[C@@]3(N(C(=O)OC)C4=CC=CC=C4[C@]23CC(=O)C1)C(=O)OC)C=O"}, {"compound_id": 3235947, "pref_name": "PROPYLENE DIMYRISTATE", "inchikey": "NRRPJRVSNIJDAP-UHFFFAOYSA-N", "inchi": "InChI=1/C31H60O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-30(32)34-28-29(3)35-31(33)27-25-23-21-19-17-15-13-11-9-7-5-2/h29H,4-28H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CCCCCCCCCCCCC)C)CCCCCCCCCCCCC"}, {"compound_id": 3262147, "pref_name": "1,3,4,6,7-PENTACHLORODIBENZOFURAN", "inchikey": "JVYYDUWJIJMOGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-5-2-1-4-8-6(14)3-7(15)10(17)12(8)18-11(4)9(5)16/h1-3H", "smiles": "ClC1=C2C3=CC=C(Cl)C(Cl)=C3OC2=C(Cl)C(Cl)=C1"}, {"compound_id": 3451541, "pref_name": "4-((3-(4-CHLOROPHENYL)-6-IODO-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYLENE)-2-PHENYLOXAZOL-5(4H)-ONE", "inchikey": "JNYARESMDMMCBZ-DEDYPNTBSA-N", "inchi": "InChI=1S/C24H13ClIN3O3/c25-15-6-9-17(10-7-15)29-21(27-19-11-8-16(26)12-18(19)23(29)30)13-20-24(31)32-22(28-20)14-4-2-1-3-5-14/h1-13H/b20-13+", "smiles": "Clc1ccc(cc1)N2C(=Nc3ccc(I)cc3C2=O)\\C=C/4\\N=C(OC4=O)c5ccccc5"}, {"compound_id": 3192897, "pref_name": "BROMO(2-HYDROXYPROPYL)MERCURY", "inchikey": "OZLDBWWJHADRAL-UHFFFAOYSA-M", "inchi": "InChI=1/C3H7O.BrH.Hg/c1-3(2)4;;/h3-4H,1H2,2H3;1H;/q;;+1/p-1/rC3H7BrHgO/c1-3(6)2-5-4/h3,6H,2H2,1H3", "smiles": "CC(O)C[Hg]Br"}, {"compound_id": 3245269, "pref_name": "4-METHYL-2-(2-METHYLPROPYL)TETRAHYDRO-2H-PYRAN-4-OL", "inchikey": "YVSNOTITPICPTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-8(2)6-9-7-10(3,11)4-5-12-9/h8-9,11H,4-7H2,1-3H3", "smiles": "CC(C)CC1CC(C)(O)CCO1"}, {"compound_id": 3209052, "pref_name": "2-PHENYLQUINOLINE", "inchikey": "FSEXLNMNADBYJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H", "smiles": "c1ccc(cc1)c1ccc2ccccc2n1"}, {"compound_id": 3260991, "pref_name": "1-(CHLOROMETHYL)-1,2-ETHANEDIYL BISMETHACRYLATE", "inchikey": "QGDHNMDUMGMVAO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15ClO4/c1-7(2)10(13)15-6-9(5-12)16-11(14)8(3)4/h9H,1,3,5-6H2,2,4H3", "smiles": "O=C(OCC(OC(=O)C(=C)C)CCl)C(=C)C"}, {"compound_id": 3248304, "pref_name": "2,4-DIMETHOXYIODOBENZENE", "inchikey": "ZDUYJCKEORTAQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9IO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3", "smiles": "COc1cc(OC)c(I)cc1"}, {"compound_id": 3206952, "pref_name": "1,3,4-THIADIAZOL-2-AMINE, 5-(1,1-DIMETHYLETHYL)-N-METHYL-", "inchikey": "UMEJBYJALNGUQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N3S/c1-7(2,3)5-9-10-6(8-4)11-5/h1-4H3,(H,8,10)", "smiles": "CNc1nnc(s1)C(C)(C)C"}, {"compound_id": 3231095, "pref_name": "2-(ETHYL(4-FORMYL-3-METHYLPHENYL)AMINO)ETHYL 4-(TRICHLOROMETHYL)BENZOATE", "inchikey": "VONXKBUMASGSSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl3NO3/c1-3-24(18-9-6-16(13-25)14(2)12-18)10-11-27-19(26)15-4-7-17(8-5-15)20(21,22)23/h4-9,12-13H,3,10-11H2,1-2H3", "smiles": "CCN(CCOC(=O)c1ccc(cc1)C(Cl)(Cl)Cl)c1cc(C)c(C=O)cc1"}, {"compound_id": 3214135, "pref_name": "BENZALDEHYDE, 4-BUTYL-", "inchikey": "ARIREUPIXAKDAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-9H,2-4H2,1H3", "smiles": "CCCCc1ccc(C=O)cc1"}, {"compound_id": 3196532, "pref_name": "4-[(4-NITROPHENYL)THIO]ANILINE", "inchikey": "ZBPKGHOGUVVDLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2", "smiles": "Nc1ccc(Sc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3227578, "pref_name": "CALCIUM ISODECYLBENZENESULPHONATE", "inchikey": "CKNPXKLNOLAXDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O3S/c1-14(2)10-6-4-3-5-7-11-15-12-8-9-13-16(15)20(17,18)19/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,17,18,19)", "smiles": "[Ca++].CC(C)CCCCCCCc1ccccc1[S]([O-])(=O)=O.CC(C)CCCCCCCc2ccccc2[S]([O-])(=O)=O"}, {"compound_id": 3234291, "pref_name": "1,6-HEXANEDIAMINE, 2,2,4-TRIMETHYL-", "inchikey": "JCUZDQXWVYNXHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22N2/c1-8(4-5-10)6-9(2,3)7-11/h8H,4-7,10-11H2,1-3H3", "smiles": "CC(CCN)CC(C)(C)CN"}, {"compound_id": 3198142, "pref_name": "2-[(4-CHLOROPHENYL)THIO]BENZONITRILE", "inchikey": "XQMIYDPLOZBCMD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8ClNS/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-8H", "smiles": "N#CC=1C=CC=CC1SC2=CC=C(Cl)C=C2"}, {"compound_id": 3206278, "pref_name": "1H-INDEN-2-OL, 1-AMINO-2,3-DIHYDRO-, (1S,2R)-", "inchikey": "LOPKSXMQWBYUOI-BDAKNGLRSA-N", "inchi": "InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m1/s1", "smiles": "[NH3+][C@@H]1[C@H](O)Cc2ccccc12;N[C@@H]1[C@H](O)CC2=CC=CC=C12"}, {"compound_id": 3207715, "pref_name": "3-AMINO-4-(METHYLOCTADECYLAMINO)BENZOIC ACID MONOHYDROCHLORIDE", "inchikey": "WWRSQXQQEFOZLH-UHFFFAOYSA-N", "inchi": "InChI=1/C26H46N2O2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(2)25-20-19-23(26(29)30)22-24(25)27;/h19-20,22H,3-18,21,27H2,1-2H3,(H,29,30);1H", "smiles": "Cl.CCCCCCCCCCCCCCCCCCN(C)c1ccc(cc1N)C(=O)O"}, {"compound_id": 3252198, "pref_name": "DIMETHYL 4-METHYLPHTHALATE", "inchikey": "GICLKLDOSTVQQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c1-7-4-5-8(10(12)14-2)9(6-7)11(13)15-3/h4-6H,1-3H3", "smiles": "COC(=O)c1ccc(C)cc1C(=O)OC"}, {"compound_id": 3450998, "pref_name": "RAC-3-AMINO-3-(2-FURYL)PROPANOIC ACID", "inchikey": "YIKVKIOGYSPIMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3/c8-5(4-7(9)10)6-2-1-3-11-6/h1-3,5H,4,8H2,(H,9,10)", "smiles": "NC(CC(=O)O)c1occc1"}, {"compound_id": 3429873, "pref_name": "1-(4-METHOXYPHENYL)-3-(4-(METHYLTHIO)PHENYL)PROP-2-EN-1-ONE ", "inchikey": "ZGIOCWWESCNBFZ-LFYBBSHMSA-N", "inchi": "InChI=1S/C17H16O2S/c1-19-15-8-6-14(7-9-15)17(18)12-5-13-3-10-16(20-2)11-4-13/h3-12H,1-2H3/b12-5+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccc(SC)cc2"}, {"compound_id": 3233117, "pref_name": "N-CHLOROPHTHALIMIDE", "inchikey": "WDRFYIPWHMGQPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4ClNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H", "smiles": "ClN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3450989, "pref_name": "(Z)-ALLYL 3-((6-CHLOROPYRIDIN-3-YL)METHYLAMINO)-2-CYANO-3-(ETHYLTHIO)ACRYLATE", "inchikey": "AJUFEAGYIQEQIL-OWBHPGMISA-N", "inchi": "InChI=1S/C15H16ClN3O2S/c1-3-7-21-15(20)12(8-17)14(22-4-2)19-10-11-5-6-13(16)18-9-11/h3,5-6,9,19H,1,4,7,10H2,2H3/b14-12-", "smiles": "CCS\\C(=C(\\C#N)/C(=O)OCC=C)\\NCc1ccc(Cl)nc1"}, {"compound_id": 3438786, "pref_name": "(S)-N-BUTYL-1-((S)-2-((S)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "GTUQMYSDRHGIKS-RDBSUJKOSA-N", "inchi": "InChI=1S/C17H30FN3O4/c1-3-5-8-12(14(18)16(23)20-25)17(24)21-11-7-9-13(21)15(22)19-10-6-4-2/h12-14,25H,3-11H2,1-2H3,(H,19,22)(H,20,23)/t12-,13+,14+/m1/s1", "smiles": "CCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)[C@H](F)C(=O)NO"}, {"compound_id": 3437034, "pref_name": "3-((1H-PYRROL-1-YL)METHYL)NAPHTHALEN-2-OL", "inchikey": "KPPHOUJIULBRGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c17-15-10-13-6-2-1-5-12(13)9-14(15)11-16-7-3-4-8-16/h1-10,17H,11H2", "smiles": "Oc1cc2ccccc2cc1Cn3cccc3"}, {"compound_id": 3227866, "pref_name": "SODIUM 5-((2-HYDROXY-5-((4-HYDROXYPHENYL)SULPHONYL)PHENYL)METHYL)NAPHTHALENE-2-SULPHONATE", "inchikey": "WTSSYPJCYGKKGT-UHFFFAOYSA-M", "inchi": "InChI=1/C23H18O7S2.Na/c24-18-4-6-19(7-5-18)31(26,27)20-9-11-23(25)17(14-20)12-15-2-1-3-16-13-21(32(28,29)30)8-10-22(15)16;/h1-11,13-14,24-25H,12H2,(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC=C2CC3=CC(=CC=C3O)S(=O)(=O)C4=CC=C(O)C=C4)=C1"}, {"compound_id": 3211641, "pref_name": "3-METHYLPENTYL PROPIONATE", "inchikey": "HKUKJBARMQZAIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-4-8(3)6-7-11-9(10)5-2/h8H,4-7H2,1-3H3", "smiles": "O=C(OCCC(C)CC)CC"}, {"compound_id": 3230760, "pref_name": "3,3,4,6-TETRAMETHYLINDAN-5-OL", "inchikey": "FHAYDZGZVUURDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-8-7-10-5-6-13(3,4)11(10)9(2)12(8)14/h7,14H,5-6H2,1-4H3", "smiles": "Cc1c(O)c(C)c2c(CCC2(C)C)c1"}, {"compound_id": 3211095, "pref_name": "(E)-2-METHOXY-4-(1-PROPENYL)PHENYL BUTYRATE", "inchikey": "UQDXHGCJJZLNMJ-GQCTYLIASA-N", "inchi": "InChI=1/C14H18O3/c1-4-6-11-8-9-12(13(10-11)16-3)17-14(15)7-5-2/h4,6,8-10H,5,7H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=CC)C=C1OC)CCC"}, {"compound_id": 3232656, "pref_name": "1H-INDOL-3-OL, 5,7-DICHLORO-2-[6-CHLORO-4-METHYL-3-(SULFOOXY)BENZO[B]THIEN-2-YL]-, HYDROGEN SULFATE (ESTER), DISODIUM SALT", "inchikey": "LLSDKKSSBUBKCC-UHFFFAOYSA-L", "inchi": "InChI=1S/C17H10Cl3NO8S3/c1-6-2-7(18)5-11-12(6)16(29-32(25,26)27)17(30-11)14-15(28-31(22,23)24)9-3-8(19)4-10(20)13(9)21-14/h2-5,21H,1H3,(H,22,23,24)(H,25,26,27)", "smiles": "[Na+].[Na+].Cc1c2c(sc(c3c(OS(=O)(=O)[O-])c4c([nH]3)c(Cl)cc(Cl)c4)c2OS(=O)(=O)[O-])cc(Cl)c1"}, {"compound_id": 3208090, "pref_name": "POTASSIUM OLEATE", "inchikey": "MLICVSDCCDDWMD-KVVVOXFISA-M", "inchi": "InChI=1/C18H34O2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1", "smiles": "[K+].CCCCCCCCC=C/CCCCCCCC(=O)[O-]"}, {"compound_id": 3251236, "pref_name": "(Z)-1,1-DIETHOXYHEX-3-ENE", "inchikey": "IOBHVJHSBREPFR-FPLPWBNLSA-N", "inchi": "InChI=1/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h7-8,10H,4-6,9H2,1-3H3", "smiles": "O(CC)C(OCC)CC=CCC"}, {"compound_id": 3219056, "pref_name": "1H-IMIDAZOLE-1-PROPANENITRILE, 2-UNDECYL-", "inchikey": "SZUPZARBRLCVCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29N3/c1-2-3-4-5-6-7-8-9-10-12-17-19-14-16-20(17)15-11-13-18/h14,16H,2-12,15H2,1H3", "smiles": "CCCCCCCCCCCc1nccn1CCC#N"}, {"compound_id": 3218351, "pref_name": "2,4-DICHLOROBENZALDEHYDE", "inchikey": "YSFBEAASFUWWHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-4H", "smiles": "Clc1cc(Cl)c(C=O)cc1"}, {"compound_id": 3256363, "pref_name": "1,1'-((6-CHLORO-1,3,5-TRIAZINE-2,4-DIYL)DIIMINO)BISANTHRAQUINONE", "inchikey": "KHPBJIXNYDHOLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H16ClN5O4/c32-29-35-30(33-21-13-5-11-19-23(21)27(40)17-9-3-1-7-15(17)25(19)38)37-31(36-29)34-22-14-6-12-20-24(22)28(41)18-10-4-2-8-16(18)26(20)39/h1-14H,(H2,33,34,35,36,37)", "smiles": "Clc1nc(Nc2cccc3c2C(=O)c2ccccc2C3=O)nc(Nc2cccc3c2C(=O)c2ccccc2C3=O)n1"}, {"compound_id": 3206864, "pref_name": "4-CHLORO-3-OXOBUTYRYL CHLORIDE", "inchikey": "WSHVQVCBPLNREW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Cl2O2/c5-2-3(7)1-4(6)8/h1-2H2", "smiles": "ClCC(=O)CC(=O)Cl"}, {"compound_id": 3429851, "pref_name": "(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)(3,4-DICHLOROPHENYL)METHANONE", "inchikey": "XFPUYJPQKQNLPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl3N2O/c18-13-2-1-3-14(11-13)21-6-8-22(9-7-21)17(23)12-4-5-15(19)16(20)10-12/h1-5,10-11H,6-9H2", "smiles": "Clc1cccc(c1)N2CCN(CC2)C(=O)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3199204, "pref_name": "1-CHLORO-3-(METHANESULFINYL)BENZENE", "inchikey": "FTZNJCGVVUVWFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClOS/c1-10(9)7-4-2-3-6(8)5-7/h2-5H,1H3", "smiles": "CS(=O)c1cccc(Cl)c1"}, {"compound_id": 3225433, "pref_name": "[D-LEU1,D-ASP\u00b3,DMADDA5]MC\u2010LR", "inchikey": "KIYYTZXXJAGYEI-AGNPPKSKSA-N", "inchi": "InChI=1S/C50H76N10O12/c1-27(2)22-37-46(67)58-38(23-28(3)4)47(68)59-39(49(71)72)26-41(62)54-35(16-13-21-53-50(51)52)45(66)55-34(18-17-29(5)24-30(6)40(61)25-33-14-11-10-12-15-33)31(7)43(64)56-36(48(69)70)19-20-42(63)60(9)32(8)44(65)57-37/h10-12,14-15,17-18,24,27-28,30-31,34-40,61H,8,13,16,19-23,25-26H2,1-7,9H3,(H,54,62)(H,55,66)(H,56,64)(H,57,65)(H,58,67)(H,59,68)(H,69,70)(H,71,72)(H4,51,52,53)/b18-17+,29-24+/t30-,31-,34-,35-,36+,37+,38-,39+,40-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@@H](O)Cc1ccccc1"}, {"compound_id": 3443122, "pref_name": "5-METHYL-3-OXO-2-PHENYL-4-(5'-METHYL-[1,3,4]-THIADIAZOL-2'-YL)-2,4-DIHYDRO-[1,2,4]-TRIAZOLE", "inchikey": "BXQKUUMHVCRZMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5OS/c1-8-15-17(10-6-4-3-5-7-10)12(18)16(8)11-14-13-9(2)19-11/h3-7H,1-2H3", "smiles": "CC1=NN(C(=O)N1c2nnc(C)s2)c3ccccc3"}, {"compound_id": 3435388, "pref_name": "4-(2-(4-(TRIFLUOROMETHYL)PHENOXY)ETHOXY)PHENYL METHYLCARBAMATE", "inchikey": "SMCGNGNFTNKTSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F3NO4/c1-21-16(22)25-15-8-6-14(7-9-15)24-11-10-23-13-4-2-12(3-5-13)17(18,19)20/h2-9H,10-11H2,1H3,(H,21,22)", "smiles": "CNC(=O)Oc1ccc(OCCOc2ccc(cc2)C(F)(F)F)cc1"}, {"compound_id": 3236604, "pref_name": "N,N-DIOCTYL-P-ANISIDINE", "inchikey": "QGIAFYUUXOEZIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H41NO/c1-4-6-8-10-12-14-20-24(21-15-13-11-9-7-5-2)22-16-18-23(25-3)19-17-22/h16-19H,4-15,20-21H2,1-3H3", "smiles": "CCCCCCCCN(CCCCCCCC)c1ccc(OC)cc1"}, {"compound_id": 3432610, "pref_name": "TEBUFENPYRAD", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl"}, {"compound_id": 3244868, "pref_name": "10-(3-CHLOROPROPYL)-2-(TRIFLUOROMETHYL)-10H-PHENOTHIAZINE", "inchikey": "BZEJZIAESDBOJX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13ClF3NS/c17-8-3-9-21-12-4-1-2-5-14(12)22-15-7-6-11(10-13(15)21)16(18,19)20/h1-2,4-7,10H,3,8-9H2", "smiles": "FC(F)(F)C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCCl"}, {"compound_id": 3254762, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS(METHYLAMINO)-", "inchikey": "QOSTVEDABRQTSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2/c1-17-11-7-8-12(18-2)14-13(11)15(19)9-5-3-4-6-10(9)16(14)20/h3-8,17-18H,1-2H3", "smiles": "CNc1c2C(=O)c3c(cccc3)C(=O)c2c(NC)cc1"}, {"compound_id": 3261948, "pref_name": "3-NITROBENZAMIDE", "inchikey": "KWAYEPXDGHYGRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)", "smiles": "NC(=O)c1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3210820, "pref_name": "2-HEXENYL 2-PROPYLHEPT-2-ENOATE", "inchikey": "LQNDNPGIKOBGSO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O2/c1-4-7-9-11-14-18-16(17)15(12-6-3)13-10-8-5-2/h9,11,13H,4-8,10,12,14H2,1-3H3", "smiles": "O=C(OCC=CCCC)C(=CCCCC)CCC"}, {"compound_id": 3198418, "pref_name": "BIS(2-BUTOXYETHYL) ISOTRIDECYL PHOSPHITE", "inchikey": "RYURDQWGAMNEPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H53O5P/c1-5-7-18-26-21-23-29-31(30-24-22-27-19-8-6-2)28-20-16-14-12-10-9-11-13-15-17-25(3)4/h25H,5-24H2,1-4H3", "smiles": "CCCCOCCOP(OCCCCCCCCCCC(C)C)OCCOCCCC"}, {"compound_id": 3449490, "pref_name": "(S)-1-(3-CHLOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "RRPKGAYBKFMNGZ-NSHDSACASA-N", "inchi": "InChI=1S/C15H15ClN2O/c1-11(12-6-3-2-4-7-12)17-15(19)18-14-9-5-8-13(16)10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cccc(Cl)c1)c2ccccc2"}, {"compound_id": 3192972, "pref_name": "1-(2-BROMOETHOXY)-4-CHLOROBENZENE", "inchikey": "YYFLBDSMQRWARK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8BrClO/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2", "smiles": "Clc1ccc(OCCBr)cc1"}, {"compound_id": 3245960, "pref_name": "2,6-BIS(HYDROXYIMINO)CYCLOHEXAN-1-ONE", "inchikey": "MLAWCOBYMMKWMA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8N2O3/c9-6-4(7-10)2-1-3-5(6)8-11/h10-11H,1-3H2", "smiles": "O=C1C(=NO)CCCC1=NO"}, {"compound_id": 3198670, "pref_name": "2-HEXYLCYCLOHEXAN-1-ONE", "inchikey": "UVYQGAQIYBOCMD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h11H,2-10H2,1H3", "smiles": "O=C1CCCCC1CCCCCC"}, {"compound_id": 3431093, "pref_name": "1-(4-(1H-MORPHOLIN-1-YL)PHENYL)-3-(4-CHLOROPHENYL)PROP-2-EN-1-ONE ", "inchikey": "LCUHOSRXQHYXCP-XCVCLJGOSA-N", "inchi": "InChI=1S/C19H18ClNO2/c20-17-6-1-15(2-7-17)3-10-19(22)16-4-8-18(9-5-16)21-11-13-23-14-12-21/h1-10H,11-14H2/b10-3+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc(cc2)N3CCOCC3)cc1"}, {"compound_id": 3241771, "pref_name": "3-CHLORO-5-METHYL-N-(1,1,3-TRIMETHYL-3H-2-BENZOFURAN-4-YL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "ACFDYUIMXVOAJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClN3O2/c1-8-12(14(17)20-19-8)15(21)18-11-7-5-6-10-13(11)9(2)22-16(10,3)4/h5-7,9H,1-4H3,(H,18,21)(H,19,20)", "smiles": "Cc1c(c(Cl)n[nH]1)C(=Nc1cccc2c1C(C)OC2(C)C)O"}, {"compound_id": 3455305, "pref_name": "2-((4-ALLYL-2-METHOXYPHENOXY)METHYL)-1-METHYL-5-NITRO-1H-BENZO[D]IMIDAZOLE", "inchikey": "XRRMAWOQENCOAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O4/c1-4-5-13-6-9-17(18(10-13)25-3)26-12-19-20-15-11-14(22(23)24)7-8-16(15)21(19)2/h4,6-11H,1,5,12H2,2-3H3", "smiles": "COc1cc(CC=C)ccc1OCc2nc3cc(ccc3n2C)[N+](=O)[O-]"}, {"compound_id": 3460318, "pref_name": "1-(3-CHLORO-2-(3-CHLOROPHENYL)-4-OXOAZETIDIN-1-YL)-3-(2-OXO-2-(10H-PHENOTHIAZIN-10-YL)ETHYL)UREA", "inchikey": "SIJFCEGUKDOVDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18Cl2N4O3S/c25-15-7-5-6-14(12-15)22-21(26)23(32)30(22)28-24(33)27-13-20(31)29-16-8-1-3-10-18(16)34-19-11-4-2-9-17(19)29/h1-12,21-22H,13H2,(H2,27,28,33)", "smiles": "ClC1C(N(NC(=O)NCC(=O)N2c3ccccc3Sc4ccccc24)C1=O)c5cccc(Cl)c5"}, {"compound_id": 3249493, "pref_name": "RANITIDINE TP 36", "inchikey": "JZCXCGRGVDXRDQ-SNAWJCMRSA-N", "inchi": "InChI=1S/C5H11N3O2S/c1-6-5(4-8(9)10)7-2-3-11/h4,6-7,11H,2-3H2,1H3/b5-4+", "smiles": "CNC(NCCS)=C/[N+]([O-])=O"}, {"compound_id": 3199949, "pref_name": "A-234 (NERVE AGENT)", "inchikey": "SBPSVLLDDYOPDZ-CSKARUKUSA-N", "inchi": "InChI=1/C8H18FN2O2P/c1-5-11(6-2)8(4)10-14(9,12)13-7-3/h5-7H2,1-4H3/b10-8+", "smiles": "CCOP(F)(=O)N=C(/C)N(CC)CC"}, {"compound_id": 3451166, "pref_name": "2-(2-BENZYLIDENEHYDRAZINYL)-N-(4-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)PHENYL)ACETAMIDE", "inchikey": "SOUGSVVQTUKFCC-MFKUBSTISA-N", "inchi": "InChI=1S/C24H21N5O2/c1-17-27-22-10-6-5-9-21(22)24(31)29(17)20-13-11-19(12-14-20)28-23(30)16-26-25-15-18-7-3-2-4-8-18/h2-15,26H,16H2,1H3,(H,28,30)/b25-15+", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(NC(=O)CN\\N=C\\c4ccccc4)cc3"}, {"compound_id": 3253943, "pref_name": "PROPENYL-SS(O)-PROPENYL", "inchikey": "GYJUUWJKEUIYPF-GGWOSOGESA-N", "smiles": "C/C=C/SS(=O)/C=C/C"}, {"compound_id": 3248060, "pref_name": "BENZENE, 1,1'-[1,2-ETHANEDIYLBIS(OXY)]BIS[2,3,4,5,6-PENTABROMO-", "inchikey": "JJEPQBZQAGCZTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4Br10O2/c15-3-5(17)9(21)13(10(22)6(3)18)25-1-2-26-14-11(23)7(19)4(16)8(20)12(14)24/h1-2H2", "smiles": "Brc1c(Br)c(Br)c(OCCOc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br"}, {"compound_id": 3203525, "pref_name": "AMINES, COCO, 14EO", "inchikey": "KWKIWGBXQSYPOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H83NO14/c1-2-3-4-5-6-7-8-9-10-11-13-42-15-17-44-19-21-46-23-25-48-27-29-50-31-33-52-35-37-54-39-40-55-38-36-53-34-32-51-30-28-49-26-24-47-22-20-45-18-16-43-14-12-41/h2-41H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3243047, "pref_name": "1,3-BIS(OXIRANYLMETHYL)-1,3-DIAZASPIRO[4.5]DECANE-2,4-DIONE", "inchikey": "MHVHSPJEOYGUMB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20N2O4/c17-12-14(4-2-1-3-5-14)16(7-11-9-20-11)13(18)15(12)6-10-8-19-10/h10-11H,1-9H2", "smiles": "O=C1N(C(=O)C2(N1CC3OC3)CCCCC2)CC4OC4"}, {"compound_id": 3251555, "pref_name": "DIMETHYLCITRACONATE", "inchikey": "WQEXBUQDXKPVHR-SNAWJCMRSA-N", "inchi": "InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+", "smiles": "COC(=O)C=C(/C)C(=O)OC"}, {"compound_id": 3204794, "pref_name": "CYCLOPROPATE", "inchikey": "NSCKKHGFMYTPBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-20(21)19-16-17-19/h19H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)C1CC1"}, {"compound_id": 3427633, "pref_name": "(+/-)-(S)-TERT-BUTYL ETHYL(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)CARBAMATE ", "inchikey": "KQUMJWICVOFFEQ-RUZDIDTESA-N", "inchi": "InChI=1S/C29H43N3O4S/c1-6-32(28(33)36-29(2,3)4)26-18-21-31(22-19-26)20-17-25(24-13-9-7-10-14-24)23-30(5)37(34,35)27-15-11-8-12-16-27/h7-16,25-26H,6,17-23H2,1-5H3/t25-/m1/s1", "smiles": "CCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OC(C)(C)C"}, {"compound_id": 3252812, "pref_name": "6-[(3-CHLOROPHENYL)AMINO]-3-METHYL-3H-NAPHTHO[1,2,3-DE]QUINOLINE-2,7-DIONE", "inchikey": "IXEMIDNPWNMESH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15ClN2O2/c1-26-19-10-9-18(25-14-6-4-5-13(24)11-14)22-21(19)17(12-20(26)27)15-7-2-3-8-16(15)23(22)28/h2-12,25H,1H3", "smiles": "Cn1c2ccc(c3c2c(cc1=O)-c4ccccc4C3=O)Nc5cccc(c5)Cl"}, {"compound_id": 3432490, "pref_name": "TETRAHYDROAUROGLAUCIN", "inchikey": "FYGPFTSGVSZKAJ-CMDGGOBGSA-N", "inchi": "InChI=1S/C19H26O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h8-10,12-13,21-22H,4-7,11H2,1-3H3/b9-8+", "smiles": "CCCCC\\C=C\\c1c(O)cc(CC=C(C)C)c(O)c1C=O"}, {"compound_id": 3233048, "pref_name": "COPPER BROMIDE", "inchikey": "NKNDPYCGAZPOFS-UHFFFAOYSA-M", "inchi": "InChI=1S/BrH.Cu/h1H;/q;+1/p-1", "smiles": "[Cu]Br"}, {"compound_id": 3217264, "pref_name": "ETHYL METHANESULFONATE", "inchikey": "PLUBXMRUUVWRLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3", "smiles": "CCOS(=O)(=O)C"}, {"compound_id": 3246937, "pref_name": "ARISTOLOCHIC ACID C", "inchikey": "NBFGYDJKTHENDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)", "smiles": "OC(=O)C1=CC2=C(OCO2)C2=C3C=C(O)C=CC3=CC(=C12)[N+]([O-])=O"}, {"compound_id": 3238121, "pref_name": "METHYLEPHEDRINE", "inchikey": "FMCGSUUBYTWNDP-ONGXEEELSA-N", "inchi": "InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1", "smiles": "C[C@@H]([C@H](O)c1ccccc1)N(C)C"}, {"compound_id": 3460774, "pref_name": "(E)-METHYL3-(4-METHOXYPHENYL)-2-((4-(4-METHOXYPHENYL)-5-OXO-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)ACRYLATE", "inchikey": "DCUNBRFZHZGQJP-NTCAYCPXSA-N", "inchi": "InChI=1S/C20H20N4O5/c1-27-17-8-4-14(5-9-17)12-15(19(25)29-3)13-23-20(26)24(22-21-23)16-6-10-18(28-2)11-7-16/h4-12H,13H2,1-3H3/b15-12+", "smiles": "COC(=O)\\C(=C\\c1ccc(OC)cc1)\\CN2N=NN(C2=O)c3ccc(OC)cc3"}, {"compound_id": 3432210, "pref_name": "1-(4-METHYLBENZYL)-1H-BENZO[D]IMIDAZOL-2-AMINE ", "inchikey": "HUXAXCIUQJSPOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)17-15(18)16/h2-9H,10H2,1H3,(H2,16,17)", "smiles": "Cc1ccc(Cn2c(N)nc3ccccc23)cc1"}, {"compound_id": 3448317, "pref_name": "6-BROMO-7-BUTYL-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "MMRDEBKENNTBTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13BrN2O2/c1-2-3-6-9-11(16)12-13(15(20)14(9)19)18-8-5-4-7-10(18)17-12/h4-5,7-8H,2-3,6H2,1H3", "smiles": "CCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3213549, "pref_name": "TRISODIUM 7-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]METHYLAMINO]-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "MWHRVUBZKLHQSM-UHFFFAOYSA-K", "inchi": "InChI=1/C26H20ClN7O10S3.3Na/c1-34(26-30-24(27)29-25(31-26)28-15-6-9-17(10-7-15)45(36,37)38)16-8-11-18-14(12-16)13-21(47(42,43)44)22(23(18)35)33-32-19-4-2-3-5-20(19)46(39,40)41;;;/h2-13,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,28,29,30,31);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=NC(Cl)=NC(=N2)N(C=3C=CC=4C(C3)=CC(=C(N=NC=5C=CC=CC5S(=O)(=O)[O-])C4O)S(=O)(=O)[O-])C"}, {"compound_id": 3446490, "pref_name": "7-(2-BUTYNYLOXY)COUMARIN", "inchikey": "KDFUOQYVHRBDPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c1-2-3-8-15-11-6-4-10-5-7-13(14)16-12(10)9-11/h4-7,9H,8H2,1H3", "smiles": "CC#CCOc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3234438, "pref_name": "2-(1,1-DIMETHYL-2-PHENYLETHYL)-1,3-DIOXANE", "inchikey": "XLBGULCFJZYKKW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O2/c1-14(2,13-15-9-6-10-16-13)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3", "smiles": "O1CCCOC1C(C)(C)CC=2C=CC=CC2"}, {"compound_id": 3254294, "pref_name": "1,1,1-TRIFLUOROACETONE", "inchikey": "FHUDAMLDXFJHJE-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3F3O/c1-2(7)3(4,5)6/h1H3", "smiles": "O=C(C)C(F)(F)F"}, {"compound_id": 3226933, "pref_name": "C.I. PIGMENT YELLOW 115", "inchikey": "VGYXXQRDIVRILX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)", "smiles": "COc1cc(CS(C)(=O)=O)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1"}, {"compound_id": 3456315, "pref_name": "2-(4-BROMOPHENYL)-3-THIOXOHEXAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZIN-1-ONE", "inchikey": "JJFWXELSEBZXEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2", "smiles": "Brc1ccc(cc1)N2C(=O)N3CCCCN3C2=S"}, {"compound_id": 3216086, "pref_name": "5-(4-CHLOROPHENYL)-2,2-DIMETHYL-3-[(1H-1,2,4-TRIAZOL-1-YL)METHYL]PENTANE-1,3-DIOL", "inchikey": "OIKHXEKXIIAQKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN3O2/c1-15(2,10-21)16(22,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21-22H,7-10H2,1-2H3", "smiles": "CC(C)(CO)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1"}, {"compound_id": 3196405, "pref_name": "N-[N-[(BENZYLOXY)CARBONYL]-L-ISOLEUCYL]-L-VALINE", "inchikey": "XISNUVNLGJKNIK-FMYDAXTQSA-N", "inchi": "InChI=1/C19H28N2O5/c1-5-13(4)16(17(22)20-15(12(2)3)18(23)24)21-19(25)26-11-14-9-7-6-8-10-14/h6-10,12-13,15-16H,5,11H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)O)C(C)C)C(C)CC"}, {"compound_id": 3439875, "pref_name": "3-AMINO-5-(4-CHLOROPHENYL)-1-(4-(4-CHLOROPHENYL)-3-METHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-6-YL)-1H-PYRAZOLE-4-CARBONITRILE", "inchikey": "KMPNFHYVPIXNBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18Cl2N8/c1-16-23-24(17-7-11-19(29)12-8-17)33-28(34-27(23)37(35-16)21-5-3-2-4-6-21)38-25(22(15-31)26(32)36-38)18-9-13-20(30)14-10-18/h2-14H,1H3,(H2,32,36)", "smiles": "Cc1nn(c2ccccc2)c3nc(nc(c4ccc(Cl)cc4)c13)n5nc(N)c(C#N)c5c6ccc(Cl)cc6"}, {"compound_id": 3250636, "pref_name": "4-HYDROXY-O-TOLUIC ACID", "inchikey": "BBMFSGOFUHEVNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)", "smiles": "CC1=C(C=CC(=C1)O)C(=O)O"}, {"compound_id": 3226988, "pref_name": "SSR146977", "inchikey": "XWPBINGFFFZAOZ-UUWRZZSWSA-N", "inchi": "InChI=1S/C35H42Cl2N4O2/c1-39(2)33(43)38-35(28-13-7-4-8-14-28)19-23-40(24-20-35)21-9-17-34(29-15-16-30(36)31(37)25-29)18-10-22-41(26-34)32(42)27-11-5-3-6-12-27/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3,(H,38,43)/t34-/m1/s1", "smiles": "CN(C)C(=O)NC1(CCN(CC1)CCCC2(CCCN(C2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5"}, {"compound_id": 3236064, "pref_name": "2'-(3-METHYLBENZOYL)-2-NAPHTHOHYDRAZIDE", "inchikey": "NOZDWMYGSUBAEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O2/c1-13-5-4-8-16(11-13)18(22)20-21-19(23)17-10-9-14-6-2-3-7-15(14)12-17/h2-12H,1H3,(H,20,22)(H,21,23)", "smiles": "Cc1cccc(c1)C(=O)NNC(=O)c1ccc2ccccc2c1"}, {"compound_id": 3213715, "pref_name": "METHYL 2-OXO-1-(2-PENTYNYL)CYCLOPENTANECARBOXYLATE", "inchikey": "HYEFLBYVQZARSG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O3/c1-3-4-5-8-12(11(14)15-2)9-6-7-10(12)13/h3,6-9H2,1-2H3", "smiles": "O=C(OC)C1(C(=O)CCC1)CC#CCC"}, {"compound_id": 3206240, "pref_name": "VERLUKAST", "inchikey": "AXUZQJFHDNNPFG-UXBLZVDNSA-N", "inchi": "InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+", "smiles": "CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1"}, {"compound_id": 3460263, "pref_name": "1-BENZYL-4-(7-BROMO-1H-INDOL-4-YL)PYRAZINE-1,4-DIIUM", "inchikey": "XRQBUGNQFZLQGU-UHFFFAOYSA-O", "inchi": "InChI=1S/C19H15BrN3/c20-17-6-7-18(16-8-9-21-19(16)17)23-12-10-22(11-13-23)14-15-4-2-1-3-5-15/h1-13H,14H2/q+1/p+1", "smiles": "Brc1ccc(c2cc[nH]c12)[n+]3cc[n+](Cc4ccccc4)cc3"}, {"compound_id": 3260449, "pref_name": "DIETHYL (2-(1-NAPHTHYLAMINO)ETHYL)PHOSPHONATE", "inchikey": "TWRSIHFMRALFNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22NO3P/c1-3-19-21(18,20-4-2)13-12-17-16-11-7-9-14-8-5-6-10-15(14)16/h5-11,17H,3-4,12-13H2,1-2H3", "smiles": "CCOP(=O)(CCNc1cccc2ccccc12)OCC"}, {"compound_id": 3218014, "pref_name": "ELTENAC", "inchikey": "AELILMBZWCGOSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO2S/c13-8-2-1-3-9(14)12(8)15-10-6-18-5-7(10)4-11(16)17/h1-3,5-6,15H,4H2,(H,16,17)", "smiles": "C1=CC(=C(C(=C1)Cl)NC2=CSC=C2CC(=O)O)Cl"}, {"compound_id": 3460574, "pref_name": "6-CHLORO-N-(6-(2-CHLOROPHENYL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOL-3-YL)BENZO[D]THIAZOL-2-AMINE", "inchikey": "FHCBYWZASIRICF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl2N6S2/c17-8-5-6-11-12(7-8)25-15(19-11)20-14-21-22-16-24(14)23-13(26-16)9-3-1-2-4-10(9)18/h1-7H,(H,19,20,21)", "smiles": "Clc1ccc2nc(Nc3nnc4sc(nn34)c5ccccc5Cl)sc2c1"}, {"compound_id": 3203501, "pref_name": "DIHYDRO-5-METHYL-5-VINYLFURAN-2(3H)-ONE", "inchikey": "QESPSAHXYXIGBG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O2/c1-3-7(2)5-4-6(8)9-7/h3H,1,4-5H2,2H3", "smiles": "O=C1OC(C=C)(C)CC1"}, {"compound_id": 2124883, "pref_name": "PALONOSETRON HYDROCHLORIDE", "inchikey": "OLDRWYVIKMSFFB-SSPJITILSA-N", "inchi": "InChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17-;/m1./s1", "smiles": "Cl.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2"}, {"compound_id": 3242070, "pref_name": "CATHANNEINE", "inchikey": "HHQSRWIDLJYBKB-HZOXFFBXSA-N", "inchi": "InChI=1S/C24H30N2O5/c1-5-22-17-10-12-26-13-11-23(18(22)26)15-8-6-7-9-16(15)25(3)19(23)24(31-17,21(28)29-4)20(22)30-14(2)27/h6-9,17-20H,5,10-13H2,1-4H3/t17-,18+,19-,20-,22-,23-,24+/m1/s1", "smiles": "CC[C@@]12[C@H]3CCN4[C@@H]1[C@]5(CC4)[C@H]([C@@]([C@@H]2OC(=O)C)(O3)C(=O)OC)N(C6=CC=CC=C56)C"}, {"compound_id": 3195891, "pref_name": "4-CHLORO-3-{3-METHYL-5-OXO-4-[(E)-PHENYLDIAZENYL]-4,5-DIHYDRO-1H-PYRAZOL-1-YL}BENZENESULFONIC ACID", "inchikey": "QDTMJKXRTWLGGY-VHEBQXMUSA-N", "inchi": "InChI=1S/C16H13ClN4O4S/c1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17/h2-9,15H,1H3,(H,23,24,25)/b19-18+", "smiles": "[Na+].CC1=NN(C(=O)C1N=Nc1ccccc1)c1cc(ccc1Cl)S(=O)(=O)[O-]"}, {"compound_id": 3193509, "pref_name": "DODEC-2-ENYL ACETATE", "inchikey": "AMIUTTABDVIFDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h11-12H,3-10,13H2,1-2H3", "smiles": "O=C(OCC=CCCCCCCCCC)C"}, {"compound_id": 3254359, "pref_name": "N,N'-BIS(7-CHLORO-4-QUINOLYL)-A,A'-DIMETHYLPIPERAZINE-1,4-DIETHYLAMINE", "inchikey": "UBZRQVAGRBEYDI-UHFFFAOYSA-N", "inchi": "InChI=1/C28H32Cl2N6/c1-27(2,33-23-9-11-31-25-17-19(29)5-7-21(23)25)35-13-15-36(16-14-35)28(3,4)34-24-10-12-32-26-18-20(30)6-8-22(24)26/h5-12,17-18H,13-16H2,1-4H3,(H,31,33)(H,32,34)", "smiles": "ClC=1C=CC=2C(=NC=CC2NC(N3CCN(CC3)C(NC=4C=CN=C5C=C(Cl)C=CC54)(C)C)(C)C)C1"}, {"compound_id": 3194653, "pref_name": "MECARBINZID", "inchikey": "ZCAHBOURBFRXOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O3S/c1-20-13(19)16-11-15-9-5-3-4-6-10(9)17(11)12(18)14-7-8-21-2/h3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,19)", "smiles": "COC(O)=NC1=NC2=CC=CC=C2N1C(O)=NCCSC"}, {"compound_id": 3252710, "pref_name": "NSC-57537", "inchikey": "AAPXEEHBELUIMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O2/c1-3-13(4-2)18(14-5-9-16(19)10-6-14)15-7-11-17(20)12-8-15/h5-13,18-20H,3-4H2,1-2H3", "smiles": "CCC(CC)C(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3228976, "pref_name": "PENTAFLUOROBENZOIC ACID", "inchikey": "YZERDTREOUSUHF-UHFFFAOYSA-N", "inchi": "InChI=1/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)", "smiles": "O=C(O)C=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3429602, "pref_name": "5-(4-CHLOROPHENYL)-2-(2-METHOXYPHENYL)-3-METHYLPYRIMIDO[4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "VJYLRVJFQFOSAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18ClN3O2/c1-15-27-24-22(25(30)29(15)20-9-5-6-10-21(20)31-2)18-7-3-4-8-19(18)28-23(24)16-11-13-17(26)14-12-16/h3-14H,1-2H3", "smiles": "COc1ccccc1N2C(=Nc3c(nc4ccccc4c3C2=O)c5ccc(Cl)cc5)C"}, {"compound_id": 3459715, "pref_name": "N'-(4-CHLOROBENZYLIDENE)-2-(METHYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "TZHWEZIHFNMOLC-GIJQJNRQSA-N", "inchi": "InChI=1S/C14H13ClN4O/c1-16-13-12(3-2-8-17-13)14(20)19-18-9-10-4-6-11(15)7-5-10/h2-9H,1H3,(H,16,17)(H,19,20)/b18-9+", "smiles": "CNc1ncccc1C(=O)N\\N=C\\c2ccc(Cl)cc2"}, {"compound_id": 3224808, "pref_name": "2,3,4,6,7-PENTABROMODIBENZOFURAN", "inchikey": "DOMLPUMLHHUETA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br5O/c13-6-2-1-4-5-3-7(14)8(15)10(17)12(5)18-11(4)9(6)16/h1-3H", "smiles": "BrC1=CC=C2C3=CC(Br)=C(Br)C(Br)=C3OC2=C1Br"}, {"compound_id": 3441482, "pref_name": "2,5-BIS(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,3,4-OXADIAZOLE", "inchikey": "JDEDKIWFFZJHEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N6OS2/c1-3-5(16-13-9-3)7-11-12-8(15-7)6-4(2)10-14-17-6/h1-2H3", "smiles": "Cc1nnsc1c2oc(nn2)c3snnc3C"}, {"compound_id": 3237116, "pref_name": "CLOFLUPEROL", "inchikey": "LZFSKNPPWIFMFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClF4NO2/c23-19-8-5-16(14-18(19)22(25,26)27)21(30)9-12-28(13-10-21)11-1-2-20(29)15-3-6-17(24)7-4-15/h3-8,14,30H,1-2,9-13H2", "smiles": "[Cl-].OC1(CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)c(c3)C(F)(F)F"}, {"compound_id": 3437155, "pref_name": "(E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-(2-HYDROXYETHYL)ACRYLAMIDE", "inchikey": "JECKOUMZQKJMNV-HWKANZROSA-N", "inchi": "InChI=1S/C12H15NO4/c1-17-11-8-9(2-4-10(11)15)3-5-12(16)13-6-7-14/h2-5,8,14-15H,6-7H2,1H3,(H,13,16)/b5-3+", "smiles": "COc1cc(\\C=C\\C(=O)NCCO)ccc1O"}, {"compound_id": 3446183, "pref_name": "5-(4-CHLOROPHENYL)-N'-(4-FLUOROBENZYLIDENE)ISOXAZOLE-3-CARBOHYDRAZIDE", "inchikey": "DBCMFEAWXJMCMN-KEBDBYFISA-N", "inchi": "InChI=1S/C17H11ClFN3O2/c18-13-5-3-12(4-6-13)16-9-15(22-24-16)17(23)21-20-10-11-1-7-14(19)8-2-11/h1-10H,(H,21,23)/b20-10+", "smiles": "Fc1ccc(\\C=N\\NC(=O)c2cc(on2)c3ccc(Cl)cc3)cc1"}, {"compound_id": 3196448, "pref_name": "1-CHLORO-PERFLUOROOCTANESULFONIC ACID", "inchikey": "CJZVOARZPASTAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HClF16O3S/c9-7(22,29(26,27)28)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(23,24)25/h(H,26,27,28)", "smiles": "FC(C(C(C(C(S(=O)(=O)O)(Cl)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3443621, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(4-CHLOROPHENYL)AMIDE", "inchikey": "WLABTIYXWPOFAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15Cl2N3O3/c22-12-3-5-13(6-4-12)25-21(29)16-11-26(8-9-27)19-14-2-1-7-24-18(14)17(23)10-15(19)20(16)28/h1-7,10-11,27H,8-9H2,(H,25,29)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(Cl)cc2)C(=O)c3cc(Cl)c4ncccc4c13"}, {"compound_id": 3231194, "pref_name": "2-BROMO-5-CHLOROTOLUENE", "inchikey": "RTIPTGMVQIIMKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrCl/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3", "smiles": "Cc1cc(Cl)ccc1Br"}, {"compound_id": 3241479, "pref_name": "3-BENZOYL-6-HYDROXY-1,2-PHENYLENE BIS(6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE)", "inchikey": "KWYHNQZVSXUKEH-UHFFFAOYSA-N", "inchi": "InChI=1/C33H18N4O10S2/c34-36-24-15-12-19-21(30(24)40)8-4-10-27(19)48(42,43)46-32-23(29(39)18-6-2-1-3-7-18)14-17-26(38)33(32)47-49(44,45)28-11-5-9-22-20(28)13-16-25(37-35)31(22)41/h1-17,38H", "smiles": "[N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OC=3C(O)=CC=C(C(=O)C=4C=CC=CC4)C3OS(=O)(=O)C=5C=CC=C6C(=O)C(=[N+]=[N-])C=CC65)C1=O"}, {"compound_id": 3452045, "pref_name": "1-{2,4-DIMETHOXY-5-[3-(3,4,5-TRIMETHOXYPHENYL)-2-PROPENOYL]PHENYL}-3-(3,4,5-TRIMETHOXYPHENYL)-2-PROPEN-1-ONE", "inchikey": "UFCOFVQQQJBZLJ-WGDLNXRISA-N", "inchi": "InChI=1S/C32H34O10/c1-35-25-18-26(36-2)22(24(34)12-10-20-15-29(39-5)32(42-8)30(16-20)40-6)17-21(25)23(33)11-9-19-13-27(37-3)31(41-7)28(14-19)38-4/h9-18H,1-8H3/b11-9+,12-10+", "smiles": "COc1cc(\\C=C\\C(=O)c2cc(C(=O)\\C=C\\c3cc(OC)c(OC)c(OC)c3)c(OC)cc2OC)cc(OC)c1OC"}, {"compound_id": 3256499, "pref_name": "2-IODOOCTANE", "inchikey": "XFLOGTUFKZCFTK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17I/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H3", "smiles": "IC(C)CCCCCC"}, {"compound_id": 3236484, "pref_name": "(+)-(1-METHYLPYRROLIDIN-2-YL)METHYL BIS(4-CHLOROPHENOXY)ACETATE HYDROCHLORIDE", "inchikey": "YGENWOBCNLXMJO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21Cl2NO4.ClH/c1-23-12-2-3-16(23)13-25-19(24)20(26-17-8-4-14(21)5-9-17)27-18-10-6-15(22)7-11-18;/h4-11,16,20H,2-3,12-13H2,1H3;1H", "smiles": "Cl.O=C(OCC1N(C)CCC1)C(OC2=CC=C(Cl)C=C2)OC3=CC=C(Cl)C=C3"}, {"compound_id": 3235422, "pref_name": "NANDROLONE FURYLPROPIONATE", "inchikey": "ICNIVTHKZKRHPD-YNFNDHOQSA-N", "inchi": "InChI=1S/C25H32O4/c1-25-13-12-20-19-8-5-17(26)15-16(19)4-7-21(20)22(25)9-10-23(25)29-24(27)11-6-18-3-2-14-28-18/h2-3,14-15,19-23H,4-13H2,1H3/t19-,20+,21+,22-,23-,25-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCc1ccco1"}, {"compound_id": 3445733, "pref_name": "(S)-6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(4-CHLOROPHENYL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "ZIMWRBFKZRIBLM-AOIWZFSPSA-N", "inchi": "InChI=1S/C24H25ClN2O6/c1-24(2)32-21-20(30-13-14-6-4-3-5-7-14)19(31-22(21)33-24)17-12-18(28)27(23(29)26-17)16-10-8-15(25)9-11-16/h3-11,17,19-22H,12-13H2,1-2H3,(H,26,29)/t17-,19+,20-,21+,22+/m0/s1", "smiles": "CC1(C)O[C@H]2O[C@H]([C@@H]3CC(=O)N(C(=O)N3)c4ccc(Cl)cc4)[C@H](OCc5ccccc5)[C@H]2O1"}, {"compound_id": 3234219, "pref_name": "ETHYL 4-AMINO-3,5-DICHLOROBENZOATE", "inchikey": "MIDALAPASRDTOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2NO2/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4H,2,12H2,1H3", "smiles": "CCOC(=O)c1cc(Cl)c(N)c(Cl)c1"}, {"compound_id": 3239964, "pref_name": "PRETAMAZIUM IODIDE", "inchikey": "NNVAJWZEDBJMFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29N2S/c1-2-31-28(26-15-13-25(14-16-26)24-8-4-3-5-9-24)22-32-29(31)19-12-23-10-17-27(18-11-23)30-20-6-7-21-30/h3-5,8-19,22H,2,6-7,20-21H2,1H3/q+1", "smiles": "[I-].CC[n+]1c(scc1c2ccc(cc2)c3ccccc3)C=Cc4ccc(cc4)N5CCCC5"}, {"compound_id": 3438445, "pref_name": "(E)-1-(3-AMINOPHENYL)-3-(4-(DIMETHYLAMINO)PHENYL)PROP-2-EN-1-ONE", "inchikey": "RNPQOWPXHZAYGS-DHZHZOJOSA-N", "inchi": "InChI=1S/C17H18N2O/c1-19(2)16-9-6-13(7-10-16)8-11-17(20)14-4-3-5-15(18)12-14/h3-12H,18H2,1-2H3/b11-8+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2cccc(N)c2)cc1"}, {"compound_id": 3261259, "pref_name": "1-METHYL-3-PHENYLINDAN", "inchikey": "JHIDJKSBZPNVKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16/c1-12-11-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15/h2-10,12,16H,11H2,1H3", "smiles": "C=1C=CC(=CC1)C2C=3C=CC=CC3C(C)C2"}, {"compound_id": 3256612, "pref_name": "3-(4-METHOXYPHENOXY)PROPANE-1,2-DIOL", "inchikey": "UWZDUHTYIUMENV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O4/c1-13-9-2-4-10(5-3-9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3", "smiles": "OCC(O)COC1=CC=C(OC)C=C1"}, {"compound_id": 3432242, "pref_name": "SID14729504 ", "inchikey": "VSAFAOOUMDSKCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClN3S2/c11-8-3-1-7(2-4-8)5-15-6-9-13-14-10(12)16-9/h1-4H,5-6H2,(H2,12,14)", "smiles": "Nc1nnc(CSCc2ccc(Cl)cc2)s1"}, {"compound_id": 3431036, "pref_name": "N-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-2-OXOCYCLOHEXANE-1-SULFONAMIDE ", "inchikey": "IGFIMXQETAEFKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClF3NO3S/c14-8-5-6-10(9(7-8)13(15,16)17)18-22(20,21)12-4-2-1-3-11(12)19/h5-7,12,18H,1-4H2", "smiles": "FC(F)(F)c1cc(Cl)ccc1NS(=O)(=O)C2CCCCC2=O"}, {"compound_id": 3455534, "pref_name": "3-(4-CHLOROPHENOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "RJRZRZATNMXIPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClF3N2O/c1-11-9-16(12-3-2-4-13(10-12)18(20,21)22)17(24-23-11)25-15-7-5-14(19)6-8-15/h2-10H,1H3", "smiles": "Cc1cc(c(Oc2ccc(Cl)cc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3247479, "pref_name": "BENZALDEHYDE, 4-METHYL-, HYDRAZONE", "inchikey": "FKBDDHSIGSGNOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2/c1-7-2-4-8(5-3-7)6-10-9/h2-6H,9H2,1H3/b10-6+", "smiles": "Cc1ccc(/C=N/N)cc1"}, {"compound_id": 3244176, "pref_name": "4-METHYL-2-(1-METHYL-1-BUTENYL)-1,3-DIOXOLANE", "inchikey": "UAGVSTISKXJXEM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-4-5-7(2)9-10-6-8(3)11-9/h5,8-9H,4,6H2,1-3H3", "smiles": "O1CC(OC1C(=CCC)C)C"}, {"compound_id": 3242495, "pref_name": "3-(DIETHOXYMETHYLSILYL)PROPYLAMINE", "inchikey": "HXLAEGYMDGUSBD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H21NO2Si/c1-4-10-12(3,11-5-2)8-6-7-9/h4-9H2,1-3H3", "smiles": "O(CC)[Si](OCC)(C)CCCN"}, {"compound_id": 3231447, "pref_name": "METHYL 2,2-DIMETHOXYPROPIONATE", "inchikey": "KHQQDBIXHUJARJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O4/c1-6(9-3,10-4)5(7)8-2/h1-4H3", "smiles": "COC(=O)C(C)(OC)OC"}, {"compound_id": 3206255, "pref_name": "2,3-DIHYDRO-4-QUINOLONE HYDROCHLORIDE", "inchikey": "JHCAJDYKLWBXDF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9NO.ClH/c11-9-5-6-10-8-4-2-1-3-7(8)9;/h1-4,10H,5-6H2;1H", "smiles": "Cl.O=C1C=2C=CC=CC2NCC1"}, {"compound_id": 3449193, "pref_name": "ISOPROPYL 4-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)PHENOXY ACETATE", "inchikey": "KYTZGQKCKUQDEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O6/c1-11(2)24-16(20)10-23-12-5-7-13(8-6-12)25-17-18-14(21-3)9-15(19-17)22-4/h5-9,11H,10H2,1-4H3", "smiles": "COc1cc(OC)nc(Oc2ccc(OCC(=O)OC(C)C)cc2)n1"}, {"compound_id": 3237238, "pref_name": "S-2-PROPEN-1-YL (1E)-1-PROPENE-1-SULFINOTHIOATE", "inchikey": "MMTFXWIIILIGFN-GQCTYLIASA-N", "inchi": "InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4,6H,1,5H2,2H3/b6-4+", "smiles": "C/C=C/S(=O)SCC=C"}, {"compound_id": 3226875, "pref_name": "1 , 3 , 5 , 7-TETRACHLORONAPHTHALENE", "inchikey": "OTTCXKPQKOLSJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl4/c11-5-1-7-8(10(14)3-5)2-6(12)4-9(7)13/h1-4H", "smiles": "Clc1cc(Cl)c2cc(Cl)cc(Cl)c2c1"}, {"compound_id": 3433645, "pref_name": "DODECANAL", "inchikey": "HFJRKMMYBMWEAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3", "smiles": "CCCCCCCCCCCC=O"}, {"compound_id": 3198893, "pref_name": "N,N,N',N',N''-PENTAKIS(METHOXYMETHYL)-N''-((OCTADECYLOXY)METHYL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "RQQMIZDGUOQXIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H64N6O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44-29-38(28-43-6)32-34-30(36(24-39-2)25-40-3)33-31(35-32)37(26-41-4)27-42-5/h7-29H2,1-6H3", "smiles": "CCCCCCCCCCCCCCCCCCOCN(COC)c1nc(nc(n1)N(COC)COC)N(COC)COC"}, {"compound_id": 3255126, "pref_name": "FENFURAM", "inchikey": "JFSPBVWPKOEZCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)", "smiles": "Cc1occc1C(=O)Nc1ccccc1"}, {"compound_id": 3205651, "pref_name": "2-ETHYLHEXYL 3-METHYL-2-BUTENOATE", "inchikey": "NSVANSSPRLTRGK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-5-7-8-12(6-2)10-15-13(14)9-11(3)4/h9,12H,5-8,10H2,1-4H3", "smiles": "O=C(OCC(CC)CCCC)C=C(C)C"}, {"compound_id": 3233946, "pref_name": "1-(2-AMINOETHYL)PYRROLIDIN-2-ONE", "inchikey": "HHEKNWQXFVOUNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O/c7-3-5-8-4-1-2-6(8)9/h1-5,7H2", "smiles": "NCCN1CCCC1=O"}, {"compound_id": 3215787, "pref_name": "2,3-DIMETHYLBUTAN-2-OL", "inchikey": "IKECULIHBUCAKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-5(2)6(3,4)7/h5,7H,1-4H3", "smiles": "CC(C)C(C)(C)O"}, {"compound_id": 3250547, "pref_name": "1H-PYRROLE, 2,5-DIMETHYL-1-PHENYL-", "inchikey": "JNXIFVSGXLGULI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3", "smiles": "Cc1ccc(C)n1c1ccccc1"}, {"compound_id": 3259420, "pref_name": "(2E,4E)-DODECA-2,4-DIENOL", "inchikey": "RZDDYVXRTNDWOD-BNFZFUHLSA-N", "inchi": "InChI=1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-11,13H,2-7,12H2,1H3", "smiles": "OCC=CC=CCCCCCCC"}, {"compound_id": 3456641, "pref_name": "N-(4,5-DICHLOROPHTHALOYL)-L-THREONINE", "inchikey": "ZQDDCKASLSUZTA-MOFOKWOHSA-N", "inchi": "InChI=1S/C12H9Cl2NO5/c1-4(16)9(12(19)20)15-10(17)5-2-7(13)8(14)3-6(5)11(15)18/h2-4,9,16H,1H3,(H,19,20)/t4-,9+/m1/s1", "smiles": "C[C@@H](O)[C@H](N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)O"}, {"compound_id": 3196883, "pref_name": "TRIMETHYLOLPROPANE TRIETHYLHEXANOATE", "inchikey": "HFWHTGSLDKKCMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H56O6/c1-5-9-12-15-18-21-27(31)34-24-30(8-4,25-35-28(32)22-19-16-13-10-6-2)26-36-29(33)23-20-17-14-11-7-3/h5-26H2,1-4H3", "smiles": "CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC"}, {"compound_id": 3258773, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 20 EO", "inchikey": "FMZDZPFDIPBHMG-OUKQBFOZSA-N", "inchi": "InChI=1S/C58H117NO20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-60-21-23-62-25-27-64-29-31-66-33-35-68-37-39-70-41-43-72-45-47-74-49-51-76-53-55-78-57-58-79-56-54-77-52-50-75-48-46-73-44-42-71-40-38-69-36-34-67-32-30-65-28-26-63-24-22-61-20-18-59/h12-13H,2-11,14-59H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3209432, "pref_name": "FURAN-2-THIOL", "inchikey": "CMDKYFGIJALPLS-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4OS/c6-4-2-1-3-5-4/h1-3,6H", "smiles": "SC=1OC=CC1"}, {"compound_id": 2124925, "pref_name": "PENICILLIN G BENZATHINE", "inchikey": "WIDKTXGNSOORHA-CJHXQPGBSA-N", "inchi": "InChI=1S/2C16H18N2O4S.C16H20N2.4H2O/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;;;;/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2;4*1H2/t2*11-,12+,14-;;;;;/m11...../s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O.O.c1ccc(CNCCNCc2ccccc2)cc1"}, {"compound_id": 3438067, "pref_name": "2-(1-((2-HYDROXY BENZYLIDENEAMINO)METHYL)CYCLOHEXYL)ACETIC ACID", "inchikey": "OEBXTENHBIZIDF-GZTJUZNOSA-N", "inchi": "InChI=1S/C16H21NO3/c18-14-7-3-2-6-13(14)11-17-12-16(10-15(19)20)8-4-1-5-9-16/h2-3,6-7,11,18H,1,4-5,8-10,12H2,(H,19,20)/b17-11+", "smiles": "OC(=O)CC1(C\\N=C\\c2ccccc2O)CCCCC1"}, {"compound_id": 3255168, "pref_name": "ZIRCONIUM PALMITATE", "inchikey": "KWZGKCSCNHUBBU-UHFFFAOYSA-J", "inchi": "InChI=1S/4C16H32O2.Zr/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h4*2-15H2,1H3,(H,17,18);/q;;;;+4/p-4", "smiles": "CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].[Zr+4]"}, {"compound_id": 3235677, "pref_name": "QUINOLIN-8-YL 1-PENTYL-1H-INDOLE-3-CARBOXYLATE", "inchikey": "ZAVGICCEAOUWFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O2/c1-2-3-6-15-25-16-19(18-11-4-5-12-20(18)25)23(26)27-21-13-7-9-17-10-8-14-24-22(17)21/h4-5,7-14,16H,2-3,6,15H2,1H3", "smiles": "CCCCCN1C=C(C2=CC=CC=C21)C(=O)OC3=CC=CC4=C3N=CC=C4"}, {"compound_id": 3227820, "pref_name": "HEXAPRADOL", "inchikey": "ZVRZJTRBWTVKOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO/c1-2-3-6-15-18(20)19(21,16-11-7-4-8-12-16)17-13-9-5-10-14-17/h4-5,7-14,18,21H,2-3,6,15,20H2,1H3", "smiles": "CCCCCC(N)C(O)(c1ccccc1)c2ccccc2"}, {"compound_id": 3248334, "pref_name": "BIS(2-ETHYLHEXYL) ISOPHTHALATE", "inchikey": "WXZOXVVKILCOPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O4/c1-5-9-12-19(7-3)17-27-23(25)21-14-11-15-22(16-21)24(26)28-18-20(8-4)13-10-6-2/h11,14-16,19-20H,5-10,12-13,17-18H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)C1=CC(=CC=C1)C(=O)OCC(CC)CCCC"}, {"compound_id": 3453330, "pref_name": "N-(3,5-DICHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "BVWWJELVEOJNCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl2N2S/c10-6-3-7(11)5-8(4-6)13-9-12-1-2-14-9/h1-5H,(H,12,13)", "smiles": "Clc1cc(Cl)cc(Nc2nccs2)c1"}, {"compound_id": 3219077, "pref_name": "1-(3-FLUOROPHENYL)-N-METHYLPROPAN-2-AMINE", "inchikey": "RRVAUTPWWWFYQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14FN/c1-8(12-2)6-9-4-3-5-10(11)7-9/h3-5,7-8,12H,6H2,1-2H3", "smiles": "CC(CC1=CC(=CC=C1)F)NC"}, {"compound_id": 3446628, "pref_name": "2-BROMO-N-(5-ETHYL-1,3,4-THIADIAZOL-2-YL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "OUOAZAQPZWTVBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16BrN3OS/c1-5-6-13-14-9(16-6)12-8(15)7(11)10(2,3)4/h7H,5H2,1-4H3,(H,12,14,15)", "smiles": 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"VVDHBGZMNUGQGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClO3/c1-3-17-13-7(2)6-8(14)11-9(15)4-5-10(16)12(11)13/h4-6H,3H2,1-2H3", "smiles": "CCOc1c(C)cc(Cl)c2C(=O)C=CC(=O)c12"}, {"compound_id": 3259248, "pref_name": "2,5-DIMETHYOXY-4-(I)-PROPYLTHIOPHENETHYLAMINE\u00c2\u00a0(2C-T-4)", "inchikey": "HDYZSVKZKDPLDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO2S/c1-9(2)17-13-8-11(15-3)10(5-6-14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3", "smiles": "COc1cc(SC(C)C)c(OC)cc1CCN"}, {"compound_id": 3229204, "pref_name": "PRANGENIDIN", "inchikey": "KDXVVZMYSLWJMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3", "smiles": "CC(C)=CCC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO2"}, {"compound_id": 3199738, "pref_name": "2-ETHYLOCTANEDIOIC ACID", "inchikey": "WUDDSDIHJHPJRP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O4/c1-2-8(10(13)14)6-4-3-5-7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14)", "smiles": "O=C(O)CCCCCC(C(=O)O)CC"}, {"compound_id": 3209408, "pref_name": ".BETA.-ALANINE, N-[4-[(4-BROMO-2,6-DICYANOPHENYL)AZO]-3-HYDROXYPHENYL]-N-(3-METHOXY-3-OXOPROPYL)-, METHYL ESTER", "inchikey": "VHVCLLGXFQGZJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20BrN5O5/c1-32-20(30)5-7-28(8-6-21(31)33-2)17-3-4-18(19(29)11-17)26-27-22-14(12-24)9-16(23)10-15(22)13-25/h3-4,9-11,29H,5-8H2,1-2H3/b27-26+", "smiles": "COC(=O)CCN(CCC(=O)OC)C1=CC(O)=C(C=C1)N=NC1=C(C=C(Br)C=C1C#N)C#N"}, {"compound_id": 3249970, "pref_name": "N,N'-BIS(5-METHYLHEPTAN-3-YL)BENZENE-1,4-DIAMINE", "inchikey": "JUHXTONDLXIGGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40N2/c1-7-17(5)15-19(9-3)23-21-11-13-22(14-12-21)24-20(10-4)16-18(6)8-2/h11-14,17-20,23-24H,7-10,15-16H2,1-6H3", "smiles": "CCC(C)CC(CC)Nc1ccc(NC(CC)CC(C)CC)cc1"}, {"compound_id": 3203815, "pref_name": "N-(2-FURYLMETHYL)-3,4-DIMETHOXYBENZAMIDE", "inchikey": "STUNWRZJORLNPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO4/c1-17-12-6-5-10(8-13(12)18-2)14(16)15-9-11-4-3-7-19-11/h3-8H,9H2,1-2H3,(H,15,16)", "smiles": "COC1=C(C=C(C=C1)C(=O)NCC2=CC=CO2)OC"}, {"compound_id": 3260584, "pref_name": "SODIUM 1-OCTADECENE-1-SULPHONATE", "inchikey": "SZGKXOCIHKEMHV-UHFFFAOYSA-M", "inchi": "InChI=1/C18H36O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h17-18H,2-16H2,1H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=CCCCCCCCCCCCCCCCC"}, {"compound_id": 3260845, "pref_name": "PPG-9 DIETHYLMONIUM CHLORIDE", "inchikey": "UHZCXYGCRCXSOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24NO2.CH4.ClH/c1-4-11(3,5-2)7-10-13-9-6-8-12;;/h12H,4-10H2,1-3H3;1H4;1H/q+1;;/p-1", "smiles": "C.[Cl-].CC[N+](C)(CC)CCOCCCO"}, {"compound_id": 3223449, "pref_name": "FURFURYL ALCOHOL", "inchikey": "XPFVYQJUAUNWIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2", "smiles": "OCc1ccco1"}, {"compound_id": 3438556, "pref_name": "(E)-3-(3-BROMO-2-HYDROXYL-4,6-DIMETHOXYPHENYL)-3-(2-FLUOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "YKRLMSUVERGBDR-BQYQJAHWSA-N", "inchi": "InChI=1S/C17H14BrFO4/c1-22-13-9-14(23-2)16(18)17(21)15(13)12(20)8-7-10-5-3-4-6-11(10)19/h3-9,21H,1-2H3/b8-7+", "smiles": "COc1cc(OC)c(C(=O)\\C=C\\c2ccccc2F)c(O)c1Br"}, {"compound_id": 3251751, "pref_name": "2-METHYLACETOACETYL-COENZYME A", "inchikey": "NHNODHRSCRALBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)", "smiles": "CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23"}, {"compound_id": 3451495, "pref_name": "TRANS-4,4-DIMETHYL-1,7-BIS(4-HYDROXYPHENYL)-HEPTA-1,6-DIENE-3,5-DIONES", "inchikey": "IOBRNWLKRGTJKA-FNCQTZNRSA-N", "inchi": "InChI=1S/C21H20O4/c1-21(2,19(24)13-7-15-3-9-17(22)10-4-15)20(25)14-8-16-5-11-18(23)12-6-16/h3-14,22-23H,1-2H3/b13-7+,14-8+", "smiles": "CC(C)(C(=O)\\C=C\\c1ccc(O)cc1)C(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3429069, "pref_name": "(E)-1-(4-ETHOXYSTYRYL)-3,5-DIMETHOXYBENZENE ", "inchikey": "KDXLDHCWXKUFFD-AATRIKPKSA-N", "inchi": "InChI=1S/C18H20O3/c1-4-21-16-9-7-14(8-10-16)5-6-15-11-17(19-2)13-18(12-15)20-3/h5-13H,4H2,1-3H3/b6-5+", "smiles": "CCOc1ccc(\\C=C\\c2cc(OC)cc(OC)c2)cc1"}, {"compound_id": 3426822, "pref_name": "[2-(6-METHOXY-NAPHTHALEN-2-YL)-PROPIONYLAMINO]-ACETIC ACID ", "inchikey": "WHXDZYJGZCXWCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO4/c1-10(16(20)17-9-15(18)19)11-3-4-13-8-14(21-2)6-5-12(13)7-11/h3-8,10H,9H2,1-2H3,(H,17,20)(H,18,19)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)NCC(=O)O"}, {"compound_id": 3239122, "pref_name": "1,3-DIOXOLAN-2-ONE, 4,4-DIMETHYL-5-METHYLENE-", "inchikey": "WUGCPRNXGBZRMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O3/c1-4-6(2,3)9-5(7)8-4/h1H2,2-3H3", "smiles": "CC1(C)OC(=O)OC1=C"}, {"compound_id": 3206040, "pref_name": "OCTYLSUCCINIC ACID", "inchikey": "FPOGSOBFOIGXPR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16)", "smiles": "O=C(O)CC(C(=O)O)CCCCCCCC"}, {"compound_id": 3235417, "pref_name": "3-METHYLPHENANTHRENE", "inchikey": "GKYWZUBZZBHZKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12/c1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11/h2-10H,1H3", "smiles": "Cc1cc2c3ccccc3ccc2cc1"}, {"compound_id": 3231462, "pref_name": "EPIBATIDINE", "inchikey": "NLPRAJRHRHZCQQ-IVZWLZJFSA-N", "inchi": "InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1", "smiles": "Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1"}, {"compound_id": 3449294, "pref_name": "4-(2-CHLORO-4-ISOBUTYLPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "OHUYOLOWLOADPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClF2NO/c1-11(2)8-12-6-7-13(14(20)9-12)17-10-24-19(23-17)18-15(21)4-3-5-16(18)22/h3-7,9,11,17H,8,10H2,1-2H3", "smiles": "CC(C)Cc1ccc(C2COC(=N2)c3c(F)cccc3F)c(Cl)c1"}, {"compound_id": 3218865, "pref_name": "17-A,21-DIHYDROXY-16-A-METHYLPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 21-ACETATE", "inchikey": "AAPZMQVULRVUEU-PYAFTSMNSA-N", "inchi": "InChI=1/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)COC(=O)C"}, {"compound_id": 3435612, "pref_name": "(E)-METHYL 2-(2-((1,4-DIMETHYL-3-P-TOLYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "FIKYOVUFAVDSKA-NJNXFGOHSA-N", "inchi": "InChI=1S/C23H25N3O4/c1-15-10-12-17(13-11-15)20-16(2)22(26(3)24-20)30-14-18-8-6-7-9-19(18)21(25-29-5)23(27)28-4/h6-13H,14H2,1-5H3/b25-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(C)cc3"}, {"compound_id": 3234770, "pref_name": "1,2,3,4-TETRAHYDRO-8-[2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY]-1-(3-PYRIDYLCARBONYL)QUINOLINE", "inchikey": "AUIHHZBJBKRDIE-UHFFFAOYSA-N", "inchi": "InChI=1/C21H27N3O3/c1-15(2)23-13-18(25)14-27-19-9-3-6-16-8-5-11-24(20(16)19)21(26)17-7-4-10-22-12-17/h3-4,6-7,9-10,12,15,18,23,25H,5,8,11,13-14H2,1-2H3", "smiles": "O=C(C=1C=NC=CC1)N2C=3C(OCC(O)CNC(C)C)=CC=CC3CCC2"}, {"compound_id": 2320104, "pref_name": "LISAVANBULIN", "inchikey": "NIPZLALJRAHABJ-IBGZPJMESA-N", "inchi": "InChI=1S/C26H29N9O3/c27-13-4-3-6-19(29)26(37)31-18-11-9-17(10-12-18)22(36)16-35-21-8-2-1-7-20(21)32-25(35)23-24(34-38-33-23)30-15-5-14-28/h1-2,7-12,19H,3-6,13,15-16,27,29H2,(H,30,34)(H,31,37)/t19-/m0/s1", "smiles": "N#CCCNc1nonc1-c1nc2ccccc2n1CC(=O)c1ccc(NC(=O)[C@@H](N)CCCCN)cc1"}, {"compound_id": 3455456, "pref_name": "N-(3-ETHYLPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "LXXSIEVAOOOCOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N2O3/c1-4-11-6-5-7-12(8-11)21(3)13(22)9-23-15-10(2)14(20-24-15)16(17,18)19/h5-8H,4,9H2,1-3H3", "smiles": "CCc1cccc(c1)N(C)C(=O)COc2onc(c2C)C(F)(F)F"}, {"compound_id": 2321061, "pref_name": "BALOXAVIR", "inchikey": "FIDLLEYNNRGVFR-CTNGQTDRSA-N", "inchi": "InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2/t19-,21+/m1/s1", "smiles": "O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12"}, {"compound_id": 3231106, "pref_name": "2-(4'-CHLOROBENZYL)PYRIDINE", "inchikey": "XSVWMIMFDMJQRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClN/c13-11-6-4-10(5-7-11)9-12-3-1-2-8-14-12/h1-8H,9H2", "smiles": "Clc1ccc(Cc2ncccc2)cc1"}, {"compound_id": 3221816, "pref_name": "DIETHYL(2-HYDROXY-3-TETRADECYLOXYPROPYL)[2-[(1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "FGXGQSDIZUIGLU-UHFFFAOYSA-M", "inchi": "InChI=1/C26H52NO4.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-21-30-24-25(28)23-27(7-3,8-4)20-22-31-26(29)6-2;/h6,25,28H,2,5,7-24H2,1,3-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](CC)(CC)CC(O)COCCCCCCCCCCCCCC)C=C"}, {"compound_id": 3221019, "pref_name": "4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)ETHYL]BENZOIC ACID", "inchikey": "AIZPFZIKHIJCQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)", "smiles": "Nc1nc2[nH]cc(CCc3ccc(cc3)C(O)=O)c2c(=O)[nH]1"}, {"compound_id": 3224795, "pref_name": "KR-60436", "inchikey": "ZFDXQUVDLKGYIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22F3N3O3/c1-13-12-14(30-2)6-7-17(13)28-10-8-16-20(28)15-4-3-5-18(31-22(23,24)25)19(15)27-21(16)26-9-11-29/h3-7,12,29H,8-11H2,1-2H3,(H,26,27)", "smiles": "Cc1cc(ccc1N1CCc2c1c1cccc(c1[nH]c2=NCCO)OC(F)(F)F)OC"}, {"compound_id": 3443103, "pref_name": "2-[N-(6-NITROBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(2,3-DICHLOROPIPERAZINE-1-YL)METHANONE", "inchikey": "HNZKLPGDQWAHPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N6O3S/c18-13-14(19)24(7-6-20-13)16(26)10-2-1-5-21-15(10)23-17-22-11-4-3-9(25(27)28)8-12(11)29-17/h1-5,8,13-14,20H,6-7H2,(H,21,22,23)", "smiles": "[O-][N+](=O)c1ccc2nc(Nc3ncccc3C(=O)N4CCNC(Cl)C4Cl)sc2c1"}, {"compound_id": 3427643, "pref_name": "{1-[(S)-4-(BENZENESULFONYL-METHYL-AMINO)-3-PHENYL-BUTYL]-PIPERIDIN-4-YL}-METHYL-CARBAMIC ACID METHYL ESTER ", "inchikey": "HFXBKECSSBFYBD-JOCHJYFZSA-N", "inchi": "InChI=1S/C25H35N3O4S/c1-26(33(30,31)24-12-8-5-9-13-24)20-22(21-10-6-4-7-11-21)14-17-28-18-15-23(16-19-28)27(2)25(29)32-3/h4-13,22-23H,14-20H2,1-3H3/t22-/m1/s1", "smiles": "COC(=O)N(C)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1"}, {"compound_id": 3229707, "pref_name": "BIS(2-HYDROXYPROPYL) AZELATE", "inchikey": "HILXNQDVXRHFJW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O6/c1-12(16)10-20-14(18)8-6-4-3-5-7-9-15(19)21-11-13(2)17/h12-13,16-17H,3-11H2,1-2H3", "smiles": "O=C(OCC(O)C)CCCCCCCC(=O)OCC(O)C"}, {"compound_id": 3226435, "pref_name": "CETAMOLOL", "inchikey": "UWCBNAVPISMFJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)", "smiles": "[H+].[Cl-].CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C"}, {"compound_id": 3224561, "pref_name": "POLYBUTYLENE SUCCINATE", "inchikey": "FQINETJTVSEXPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4.C4H10O2/c5-3(6)1-2-4(7)8;5-3-1-2-4-6/h1-2H2,(H,5,6)(H,7,8);5-6H,1-4H2", "smiles": "OCCCCO.OC(=O)CCC(O)=O"}, {"compound_id": 3247554, "pref_name": "6-HYDROXYPICOLINIC ACID", "inchikey": "VRCWSYYXUCKEED-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO3/c8-5-3-1-2-4(7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)", "smiles": "OC(=O)c1cccc(O)n1"}, {"compound_id": 3450251, "pref_name": "N-TERT-BUTYL-3-(CHLOROMETHYL)-N'-(4-ETHYLBENZOYL)-5-METHYLBENZOHYDRAZIDE", "inchikey": "XDDVHDPGJXPYPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27ClN2O2/c1-6-16-7-9-18(10-8-16)20(26)24-25(22(3,4)5)21(27)19-12-15(2)11-17(13-19)14-23/h7-13H,6,14H2,1-5H3,(H,24,26)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(CCl)c2)C(C)(C)C"}, {"compound_id": 3201883, "pref_name": "3,6,9,12,15,18,21-HEPTAOXADOTRIACONTAN-1-OL", "inchikey": "WVHLUOSMFXGILT-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3459800, "pref_name": "5-(4-FLUOROPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "HPONFDZDVLEMPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11FN2O3/c16-12-5-1-11(2-6-12)15-9-14(17-21-15)10-3-7-13(8-4-10)18(19)20/h1-8,15H,9H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NOC(C2)c3ccc(F)cc3"}, {"compound_id": 3456045, "pref_name": "1-METHYLTHIOETHYL-2-NITROMETHYLENE-IMIDAZOLIDINE", "inchikey": "MDEZYMCFWAWAPT-VOTSOKGWSA-N", "inchi": "InChI=1S/C7H13N3O2S/c1-13-5-4-9-3-2-8-7(9)6-10(11)12/h6,8H,2-5H2,1H3/b7-6+", "smiles": "CSCCN1CCN/C/1=C\\[N+](=O)[O-]"}, {"compound_id": 3218187, "pref_name": "BUTYL ETHYL DISULFIDE", "inchikey": "QEYJAENSRLNDFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14S2/c1-3-5-6-8-7-4-2/h3-6H2,1-2H3", "smiles": "CCCCSSCC"}, {"compound_id": 3239720, "pref_name": "4-FLUORO-A-CYCLOPROPYL-A-(4-FLUOROPHENYL)-BENZYLIC ALCOHOL", "inchikey": "YAKFETHTYBAIJR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14F2O/c17-14-7-3-12(4-8-14)16(19,11-1-2-11)13-5-9-15(18)10-6-13/h3-11,19H,1-2H2", "smiles": "FC1=CC=C(C=C1)C(O)(C2=CC=C(F)C=C2)C3CC3"}, {"compound_id": 3439562, "pref_name": "6-BROMO-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)-3-(4-(3-NITROBENZYLIDENEAMINO)PHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "DJFSLBOLJCCJEB-CHSHITCJSA-N", "inchi": "InChI=1S/C34H22BrCl2N5O3/c35-23-11-16-31-27(19-23)34(43)41(25-14-12-24(13-15-25)38-20-21-5-3-7-26(17-21)42(44)45)32(39-31)18-22-6-1-2-10-30(22)40-33-28(36)8-4-9-29(33)37/h1-17,19-20,40H,18H2/b38-20+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)c1"}, {"compound_id": 3240205, "pref_name": "2,3,5,6-TETRAFLUOROBENZENETHIOL", "inchikey": "IGOGJHYWSOZGAE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2F4S/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H", "smiles": "FC=1C=C(F)C(F)=C(S)C1F"}, {"compound_id": 3432471, "pref_name": "ETHYL [(6,8-DICHLORO[1,2,4]TRIAZOLO[3,4-B][1,3]-BENZOXAZOL-2-YL)SULFANYL]ACETATE ", "inchikey": "COQLOMNKAMYJIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2N3O3S/c1-2-19-9(18)5-21-12-16-15-11-17(12)8-4-6(13)3-7(14)10(8)20-11/h3-4H,2,5H2,1H3", "smiles": "CCOC(=O)CSc1nnc2oc3c(Cl)cc(Cl)cc3n12"}, {"compound_id": 3197165, "pref_name": "BIS(4-HYDROXYPHENYL)-2,2-DICHLOROETHYLENE", "inchikey": "OWEYKIWAZBBXJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H", "smiles": "Oc1ccc(cc1)C(=C(Cl)Cl)c1ccc(O)cc1"}, {"compound_id": 3459899, "pref_name": "7'-AMINO-1-(3-BROMOPROPYL)-2,2'-DIOXO-4'-THIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE", "inchikey": "WZZLIORKRLLNME-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrN5O3S/c19-6-3-7-24-11-5-2-1-4-9(11)18(16(24)25)10(8-20)13(21)27-14-12(18)15(28)23-17(26)22-14/h1-2,4-5H,3,6-7,21H2,(H2,22,23,26,28)", "smiles": "NC1=C(C#N)C2(C(=O)N(CCCBr)c3ccccc23)C4=C(NC(=O)NC4=S)O1"}, {"compound_id": 3236774, "pref_name": "2-METHYLTHIOPYRIMIDINE-4,6-DIOL", "inchikey": "AEXCUJUYEZIWJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2S/c1-10-5-6-3(8)2-4(9)7-5/h2H,1H3,(H2,6,7,8,9)", "smiles": "CSc1nc(O)cc(=O)[nH]1"}, {"compound_id": 2126793, "pref_name": "FUCOXANTHIN", "inchikey": "MNUMHDZZMWCBBX-JWAQYZNWSA-N", "inchi": "InChI=1S/C40H56O6/c1-27(14-12-15-29(3)20-21-35-36(6,7)24-33(45-31(5)41)25-38(35,10)44)18-19-28(2)16-13-17-30(4)34(43)26-40-37(8,9)22-32(42)23-39(40,11)46-40/h12-20,32-33,42,44H,22-26H2,1-11H3/b14-12+,16-13+,27-18+,28-19+,29-15+,30-17+/t21?,32-,33-,38+,39+,40-/m0/s1", "smiles": "CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C(C)/C=C/C=C(\\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1"}, {"compound_id": 3460847, "pref_name": "4-CHLORO-2-(3-(4-CHLOROPHENYLSULFONAMIDO)QUINOXALIN-2-YLAMINO)BENZOIC ACID", "inchikey": "KDRUERVLJQMQQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Cl2N4O4S/c22-12-5-8-14(9-6-12)32(30,31)27-20-19(24-16-3-1-2-4-17(16)25-20)26-18-11-13(23)7-10-15(18)21(28)29/h1-11H,(H,24,26)(H,25,27)(H,28,29)", "smiles": "OC(=O)c1ccc(Cl)cc1Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(Cl)cc4"}, {"compound_id": 3441570, "pref_name": "(E)-13-(2-CHLORO-6-FLUOROBENZYLOXYIMINO)AZACYCLOHEXADECAN-2-ONE", "inchikey": "MITYHLXAJOAJAO-NLRVBDNBSA-N", "inchi": "InChI=1S/C22H32ClFN2O2/c23-20-13-9-14-21(24)19(20)17-28-26-18-11-7-5-3-1-2-4-6-8-15-22(27)25-16-10-12-18/h9,13-14H,1-8,10-12,15-17H2,(H,25,27)/b26-18+", "smiles": "Fc1cccc(Cl)c1CO\\N=C\\2/CCCCCCCCCCC(=O)NCCC2"}, {"compound_id": 3452745, "pref_name": "N-(5-(4-AMINOPHENYL)-1,3,4-THIADIAZOL-2-YL)-3-(5-NITROPYRIDIN-2-YLIMINO)BUTANAMIDE", "inchikey": "FAMJAFZWALXHML-KEBDBYFISA-N", "inchi": "InChI=1S/C17H15N7O3S/c1-10(20-14-7-6-13(9-19-14)24(26)27)8-15(25)21-17-23-22-16(28-17)11-2-4-12(18)5-3-11/h2-7,9H,8,18H2,1H3,(H,21,23,25)/b20-10+", "smiles": "C\\C(=N/c1ccc(cn1)[N+](=O)[O-])\\CC(=O)Nc2nnc(s2)c3ccc(N)cc3"}, {"compound_id": 3231863, "pref_name": "DIFLUFENICAN", "inchikey": "WYEHFWKAOXOVJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)", "smiles": "Fc1ccc(NC(=O)c2cccnc2Oc2cccc(c2)C(F)(F)F)c(F)c1"}, {"compound_id": 3259928, "pref_name": "2-FURANMETHANOL, TETRAHYDRO-.ALPHA.-PENTYL-, 2-ACETATE", "inchikey": "ZCAFBBZXLGOTRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O3/c1-3-4-5-7-12(15-10(2)13)11-8-6-9-14-11/h11-12H,3-9H2,1-2H3", "smiles": "CCCCCC(OC(C)=O)C1CCCO1"}, {"compound_id": 3212626, "pref_name": "4-BROMOPHTHALIC ACID", "inchikey": "AZXKGUVDIORSED-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5BrO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)", "smiles": "OC(=O)c1c(cc(Br)cc1)C(=O)O"}, {"compound_id": 3427799, "pref_name": "-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1,1-DIOXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-N-METHYL-4-NITRO-BENZENESULFONAMIDE ", "inchikey": "XFWDWTNIJAGIEH-JOCHJYFZSA-N", "inchi": "InChI=1S/C29H31Cl2N3O6S2/c1-32(42(39,40)24-9-7-23(8-10-24)34(35)36)19-22(21-6-11-26(30)27(31)18-21)12-15-33-16-13-29(14-17-33)20-41(37,38)28-5-3-2-4-25(28)29/h2-11,18,22H,12-17,19-20H2,1H3/t22-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3205844, "pref_name": "PROPAN-2-YL 2-ETHYLHEXANOATE", "inchikey": "KWJPCZGVGLPKMD-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H22O2/c1-5-7-8-10(6-2)11(12)13-9(3)4/h9-10H,5-8H2,1-4H3/t10-/m1/s1", "smiles": "CCCCC(CC)C(=O)OC(C)C"}, {"compound_id": 3453406, "pref_name": "(S)-METHYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)-4-METHYLPENTANOATE", "inchikey": "QXJXKOKMDQIRKO-YRYLYKBFSA-N", "inchi": "InChI=1S/C19H27NO3/c1-13(2)12-17(19(22)23-5)20-18(21)11-8-15-6-9-16(10-7-15)14(3)4/h6-11,13-14,17H,12H2,1-5H3,(H,20,21)/b11-8+/t17-/m0/s1", "smiles": "COC(=O)[C@H](CC(C)C)NC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3258462, "pref_name": "(S)-9,10-DIDEHYDRO-N-(1-HYDROXYETHYL)-6-METHYLERGOLINE-8\u00df-CARBOXAMIDE", "inchikey": "WYTJZJPVCDWOOI-WPJLSRQMSA-N", "inchi": "InChI=1/C18H21N3O2/c1-10(22)20-18(23)12-6-14-13-4-3-5-15-17(13)11(8-19-15)7-16(14)21(2)9-12/h3-6,8,10,12,16,19,22H,7,9H2,1-2H3,(H,20,23)", "smiles": "O=C(NC(O)C)C1C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1"}, {"compound_id": 3204896, "pref_name": "ACETAMIDE, N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-5-(ETHYLAMINO)-4-(2-METHOXYETHOXY)PHENYL]-", "inchikey": "MGMDGPHTYZIJCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN6O7/c1-4-21-16-9-14(22-11(2)27)15(10-18(16)33-6-5-32-3)23-24-19-13(20)7-12(25(28)29)8-17(19)26(30)31/h7-10,21H,4-6H2,1-3H3,(H,22,27)/b24-23+", "smiles": "CCNc1cc(NC(=O)C)c(cc1OCCOC)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3252622, "pref_name": "BIS(1-METHYLPENTADECYL)HYDROQUINONE", "inchikey": "HXKMMQQYUZPSTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C38H70O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-33(3)37-35(39)31-32-36(40)38(37)34(4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-34,39-40H,5-30H2,1-4H3", "smiles": "OC1=CC=C(O)C(=C1C(C)CCCCCCCCCCCCCC)C(C)CCCCCCCCCCCCCC"}, {"compound_id": 3432795, "pref_name": "STRYCHNOPENTAMINE", "inchikey": "PHLJPJICTIGOKC-XKYMZAEISA-N", "inchi": "InChI=1S/C35H43N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h4-6,8-9,11-12,21-22,28-30,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,28+,29-,30-/m0/s1", "smiles": "CN1CCc2c([nH]c3ccccc23)[C@@H]1C[C@H]4C[C@@H]5N(CCc6c5[nH]c7c([C@H]8CCCN8C)c(O)ccc67)C[C@@H]4C=C"}, {"compound_id": 3430884, "pref_name": "(4AS, 12AS)-7-PHENYL-9-(TRIFLUOROMETHYL)-3,4,4A,5,6,12AHEXAHYDRO-2H-PYRANO[3',2':5,6] PYRIMIDO [1,2-B] INDAZOLE-10-CARBONITRILE ", "inchikey": "GYMJXDPUPLXZJD-RBZFPXEDSA-N", "inchi": "InChI=1S/C21H17F3N4O/c22-21(23,24)16-9-14(12-5-2-1-3-6-12)17-18(15(16)10-25)27-28-19(17)26-11-13-7-4-8-29-20(13)28/h1-3,5-6,9,13,20,26H,4,7-8,11H2/t13-,20-/m0/s1", "smiles": "FC(F)(F)c1cc(c2ccccc2)c3c4NC[C@@H]5CCCO[C@@H]5n4nc3c1C#N"}, {"compound_id": 3232157, "pref_name": "[3-(DODECYLOXY)-2-HYDROXYPROPYL]DIETHYL[2-[(1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "PDWXNMXQEKQSQA-UHFFFAOYSA-M", "inchi": "InChI=1/C24H48NO4.ClH/c1-5-9-10-11-12-13-14-15-16-17-19-28-22-23(26)21-25(7-3,8-4)18-20-29-24(27)6-2;/h6,23,26H,2,5,7-22H2,1,3-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](CC)(CC)CC(O)COCCCCCCCCCCCC)C=C"}, {"compound_id": 3209557, "pref_name": "C9-ALKYL SULFATE C", "inchikey": "ZNJWLEVJPURVCW-VIFPVBQESA-N", "inchi": "InChI=1S/C9H20O4S/c1-3-4-5-6-7-8-9(2)13-14(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)/t9-/m0/s1", "smiles": "O=S(=O)(O[C@H](CCCCCCC)C)O"}, {"compound_id": 3261587, "pref_name": "N-1-NAPHTHYL-3-OXOBUTYRAMIDE", "inchikey": "LKVXQCKDIYHFGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c1-10(16)9-14(17)15-13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9H2,1H3,(H,15,17)", "smiles": "CC(=O)CC(=O)Nc1c2ccccc2ccc1"}, {"compound_id": 3210979, "pref_name": "7-BENZAMIDO-4-HYDROXY-3-[[4-[(4-SULPHOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "IGXZMQCLUNTWCC-UHFFFAOYSA-N", "inchi": "InChI=1/C29H21N5O8S2/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42)", "smiles": "OS(=O)(=O)c1ccc(cc1)N=Nc2ccc(cc2)N=Nc4c(cc3cc(ccc3c4O)NC(=O)c5ccccc5)S(O)(=O)=O"}, {"compound_id": 3209744, "pref_name": "C16-LAS M=12, N=2", "inchikey": "SNBPTLOSIYPTLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-20(4-2)21-16-18-22(19-17-21)26(23,24)25/h16-20H,3-15H2,1-2H3,(H,23,24,25)", "smiles": "OS(=O)(C1=CC=C(C=C1)C(CC)CCCCCCCCCCCCC)=O"}, {"compound_id": 3253704, "pref_name": "POTASSIUM 2-HYDRAZONO-2,3-DIHYDRO-3-METHYLBENZOTHIAZOLE-6-SULPHONATE", "inchikey": "FRBWOMAJEDCGPE-UHFFFAOYSA-M", "inchi": "InChI=1/C8H9N3O3S2.K/c1-11-6-3-2-5(16(12,13)14)4-7(6)15-8(11)10-9;/h2-4H,9H2,1H3,(H,12,13,14);/q;+1/p-1", "smiles": "[K+].O=S(=O)([O-])C1=CC=C2C(SC(=NN)N2C)=C1"}, {"compound_id": 3221860, "pref_name": "ENTEROLACTONE O-GLUCURONIDE", "inchikey": "YPASCVZALRQWQG-XARNJOGHSA-N", "inchi": "InChI=1S/C24H26O10/c25-15-5-1-3-13(8-15)10-17-14(11-32-23(17)31)7-12-4-2-6-16(9-12)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18-,19-,20+,21-,24+/m0/s1", "smiles": "c1cc(cc(c1)O)C[C@@H]1[C@@H](Cc2cccc(c2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)COC1=O"}, {"compound_id": 3215702, "pref_name": "1-(4-CHLOROPHENYL)-2,5-DIMETHYL-1H-PYRROLE", "inchikey": "NNKFIFOSLJJRES-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3", "smiles": "Cc1ccc(C)n1c1ccc(Cl)cc1"}, {"compound_id": 3260079, "pref_name": "2-(HYDROXYMETHYL)-2-(OXAZOLIDIN-2-YL)PROPANE-1,3-DIOL", "inchikey": "WLZNNRXZWUUMGD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO4/c9-3-7(4-10,5-11)6-8-1-2-12-6/h6,8-11H,1-5H2", "smiles": "OCC(CO)(CO)C1OCCN1"}, {"compound_id": 3214986, "pref_name": "THIOBIS(4,1-PHENYLENE)- S,S,S',S'-TETRAPHENYLDISULFONIUM BISHEXAFLUOROANTIMONATE", "inchikey": "DREXYWKFHDOSNT-UHFFFAOYSA-B", "inchi": "InChI=1S/C36H28S3.12FH.2Sb/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;;;;;;;;;;;;;;/h1-28H;12*1H;;/q+2;;;;;;;;;;;;;2*+5/p-12", "smiles": "F[Sb-](F)(F)(F)(F)F.F[Sb-](F)(F)(F)(F)F.S(C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3237481, "pref_name": "METHYLPHOSPHONOUS DICHLORIDE", "inchikey": "CDPKWOKGVUHZFR-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3Cl2P/c1-4(2)3/h1H3", "smiles": "CP(Cl)Cl"}, {"compound_id": 2126257, "pref_name": "CINEPAZIDE", "inchikey": "RCUDFXMNPQNBDU-VOTSOKGWSA-N", "inchi": "InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+", "smiles": "COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC"}, {"compound_id": 3451997, "pref_name": "5-(5-CHLORO-2-PHENYL-1H-INDOL-3-YL)-7-(4-CHLOROPHENYL)PYRIDO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "CAJRWEGIMBMJNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H17Cl2N5/c28-17-8-6-15(7-9-17)22-13-20(24-26(30)31-14-32-27(24)34-22)23-19-12-18(29)10-11-21(19)33-25(23)16-4-2-1-3-5-16/h1-14,33H,(H2,30,31,32,34)", "smiles": "Nc1ncnc2nc(cc(c3c([nH]c4ccc(Cl)cc34)c5ccccc5)c12)c6ccc(Cl)cc6"}, {"compound_id": 3455498, "pref_name": "(-)-NAPHTHALEN-1-YL[4-(TRIFLUOROMETHYL)PYRIDIN-3-YL]METHYL N,N-DIMETHYLCARBAMATE ", "inchikey": "INABRMVVKWVYMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O2/c1-25(2)19(26)27-18(16-12-24-11-10-17(16)20(21,22)23)15-9-5-7-13-6-3-4-8-14(13)15/h3-12,18H,1-2H3", "smiles": "CN(C)C(=O)OC(c1cccc2ccccc12)c3cnccc3C(F)(F)F"}, {"compound_id": 3261272, "pref_name": "FENOXAPROP-P", "inchikey": "MPPOHAUSNPTFAJ-SECBINFHSA-N", "inchi": "InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)/t9-/m1/s1", "smiles": "C[C@H](C(=O)O)Oc1ccc(cc1)Oc2nc3ccc(cc3o2)Cl"}, {"compound_id": 3439081, "pref_name": "1-(2-AMINOBENZYL)-3,4-DIMETHYL-1H-PYRROLE-2,5-DIONE", "inchikey": "HBFLLVGWKKUSHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2/c1-8-9(2)13(17)15(12(8)16)7-10-5-3-4-6-11(10)14/h3-6H,7,14H2,1-2H3", "smiles": "CC1=C(C)C(=O)N(Cc2ccccc2N)C1=O"}, {"compound_id": 3196589, "pref_name": "METHYLCARBAMOYLOXYETHYL ACRYLATE", "inchikey": "QCQXVTVJGLHITJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO4/c1-3-6(9)11-4-5-12-7(10)8-2/h3H,1,4-5H2,2H3,(H,8,10)", "smiles": "CNC(=O)OCCOC(=O)C=C"}, {"compound_id": 3227078, "pref_name": "MITOQUIDONE", "inchikey": "BFRVNBMAWXNICS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO2/c22-19-14-7-3-4-8-15(14)20(23)18-16(19)11-21-10-13-6-2-1-5-12(13)9-17(18)21/h1-8,11H,9-10H2", "smiles": "O=C1c2ccccc2C(=O)c3c4Cc5ccccc5Cn4cc13"}, {"compound_id": 3225302, "pref_name": "PROPANEDIOIC ACID, 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)-, 1,3-DIMETHYL ESTER", "inchikey": "LVYNMXGZSWLMOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11F13O4/c1-29-6(27)5(7(28)30-2)3-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5H,3-4H2,1-2H3", "smiles": "C(CC(C(=O)OC)C(=O)OC)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3193876, "pref_name": "RANITIDINE TP 29", "inchikey": "LARJDTRRRDBHNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,13-15H,6-10H2,1-3H3", "smiles": "CNC(C[N+]([O-])=O)NCCSCC1=CC=C(CN(C)C)O1"}, {"compound_id": 3439646, "pref_name": "2-[(MORPHOLINO)METHYL]-8-PHENYL-PYRAZOLO[3,4-D][1,3,4]THIADIAZOLO[3,2-A]PYRIMIDIN-4(1H)-ONE", "inchikey": "FTRCRAJNTSSKRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N6O2S/c24-16-13-10-18-22(12-4-2-1-3-5-12)15(13)19-17-23(16)20-14(26-17)11-21-6-8-25-9-7-21/h1-5,10H,6-9,11H2", "smiles": "O=C1N2N=C(CN3CCOCC3)SC2=Nc4c1cnn4c5ccccc5"}, {"compound_id": 3441766, "pref_name": "2,6-DIBROMO-3-CHLORO-5-METHYL-1,4-BENZOQUINONE", "inchikey": "TXZAIUXDTABCBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Br2ClO2/c1-2-3(8)7(12)4(9)5(10)6(2)11/h1H3", "smiles": "CC1=C(Br)C(=O)C(=C(Cl)C1=O)Br"}, {"compound_id": 3455682, "pref_name": "3-AMINO-N-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)-2-(ETHOXYIMINO)-3-(HYDROXYIMINO)PROPANAMIDE", "inchikey": "SBNVPGLJFXLPBK-VIZOYTHASA-N", "inchi": "InChI=1S/C10H17N5O4/c1-4-18-15-7(8(11)13-17)9(16)12-6-5-10(2,3)19-14-6/h17H,4-5H2,1-3H3,(H2,11,13)(H,12,14,16)/b15-7+", "smiles": "CCO\\N=C(/C(=N/O)/N)\\C(=O)NC1=NOC(C)(C)C1"}, {"compound_id": 3122902, "pref_name": "LANDIOLOL HYDROCHLORIDE", "inchikey": "DLPGJHSONYLBKP-IKGOIYPNSA-N", "inchi": "InChI=1S/C25H39N3O8.ClH/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28;/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31);1H/t20-,22+;/m0./s1", "smiles": "CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1.Cl"}, {"compound_id": 3459675, "pref_name": "(E)-3-(5-(4-METHOXYBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "DYYCBWDOXKZHRS-RGVLZGJSSA-N", "inchi": "InChI=1S/C19H13N3O4/c1-24-14-8-6-12(7-9-14)11-20-19-22-21-17(26-19)15-10-13-4-2-3-5-16(13)25-18(15)23/h2-11H,1H3/b20-11+", "smiles": "COc1ccc(\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O)cc1"}, {"compound_id": 2324467, "pref_name": "GSK2838232", "inchikey": "MEOWKUXNVNJAMY-PZFKGGKESA-N", "inchi": "InChI=1S/C48H73ClN2O6/c1-30(2)40-34(52)26-48(37(53)29-51(25-24-50(10)11)28-31-12-14-32(49)15-13-31)23-22-46(8)33(41(40)48)16-17-36-45(7)20-19-38(57-39(54)27-43(3,4)42(55)56)44(5,6)35(45)18-21-47(36,46)9/h12-15,30,33,35-38,53H,16-29H2,1-11H3,(H,55,56)/t33-,35+,36-,37+,38+,45+,46-,47-,48+/m1/s1", "smiles": "CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O"}, {"compound_id": 3448385, "pref_name": "S,S'-[2-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]BIS(O-ETHYLTHIOCARBONATE)", "inchikey": "JCJZCHJMTZYAMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO2S2/c1-5-11(14)16-8-10(7-13(3)4)9-17-12(15)6-2/h10H,5-9H2,1-4H3", "smiles": "CCC(=O)SCC(CSC(=O)CC)CN(C)C"}, {"compound_id": 3247991, "pref_name": "4,4,5,5,6,6,7,7,8,8,9,9,9-TRIDECAFLUORONONYL AZIDE", "inchikey": "DQEDVGBNEFVPEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6F13N3/c10-4(11,2-1-3-24-25-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-3H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN=[N+]=[N-]"}, {"compound_id": 3246092, "pref_name": "3-HYDROXYBUTYL METHACRYLATE", "inchikey": "VHNJXLWRTQNIPD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c1-6(2)8(10)11-5-4-7(3)9/h7,9H,1,4-5H2,2-3H3", "smiles": "O=C(OCCC(O)C)C(=C)C"}, {"compound_id": 3222164, "pref_name": "1-(2-BROMOETHYL)-2-(TRIFLUOROMETHYL)BENZENE", "inchikey": "QECZMYGJNDGESU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8BrF3/c10-6-5-7-3-1-2-4-8(7)9(11,12)13/h1-4H,5-6H2", "smiles": "FC(F)(F)C=1C=CC=CC1CCBr"}, {"compound_id": 3250807, "pref_name": "O,P'-DDT", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3218573, "pref_name": "2-(N-(1,1-DIHYDROPERFLUOROPENTADECYLSULFONYL)-N-METHYLAMINO)ETHYL ACRYLATE", "inchikey": "VDZHRFMUCNLGTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12F29NO4S/c1-3-7(52)55-5-4-51(2)56(53,54)6-8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)21(48,49)50/h3H,1,4-6H2,2H3", "smiles": "C(OC(C=C)=O)CN([S](=O)(=O)CC(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C"}, {"compound_id": 3453943, "pref_name": "N-TERT-BUTYL-N'-(3-FLUOROBENZOYL)-2-METHYLBENZOHYDRAZIDE", "inchikey": "ATAGSKVAWDKBCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21FN2O2/c1-13-8-5-6-11-16(13)18(24)22(19(2,3)4)21-17(23)14-9-7-10-15(20)12-14/h5-12H,1-4H3,(H,21,23)", "smiles": "Cc1ccccc1C(=O)N(NC(=O)c2cccc(F)c2)C(C)(C)C"}, {"compound_id": 2123712, "pref_name": "DIMETHYL SULFOXIDE", "inchikey": "IAZDPXIOMUYVGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3", "smiles": "C[S+](C)[O-]"}, {"compound_id": 3429588, "pref_name": "(2E)-3-(1,3-BENZODIOXOL-5-YL)-1-PHENYLPROP-2-EN-1-ONE ", "inchikey": "ATKADZVINWFQOE-SOFGYWHQSA-N", "inchi": "InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2/b8-6+", "smiles": "O=C(\\C=C\\c1ccc2OCOc2c1)c3ccccc3"}, {"compound_id": 3194021, "pref_name": "3-((2-(2-METHOXYETHOXY)ETHYL)AMINO)PHENOL", "inchikey": "DOWWLIAIDNHGRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3/c1-14-7-8-15-6-5-12-10-3-2-4-11(13)9-10/h2-4,9,12-13H,5-8H2,1H3", "smiles": "COCCOCCNc1cccc(O)c1"}, {"compound_id": 3193636, "pref_name": "(4AALPHA,5ABETA,9AALPHA,10ABETA)-OCTAHYDRO-5AH,10AH-4A,9A-EPOXYDIBENZO(B,E)(1,4)DIOXIN-5A,10A-DIOL", "inchikey": "IODJLIUJWUFTIH-NNYUYHANSA-N", "inchi": "InChI=1S/C12H18O5/c13-9-5-1-3-7-11(9)16-10(14)6-2-4-8-12(10,15-9)17-11/h13-14H,1-8H2/t9-,10-,11-,12-/m0/s1", "smiles": "OC12CCCCC31OC1(O)CCCCC1(O2)O3"}, {"compound_id": 3434577, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-P-TOLYLETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "VHMSQZVHWKHQLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN4O2S/c1-13(2)25-22(29)21(17-9-6-14(3)7-10-17)28(18-11-8-15(4)19(24)12-18)23(30)20-16(5)31-27-26-20/h6-13,21H,1-5H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccc(C)cc3"}, {"compound_id": 3197627, "pref_name": "N-(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)ETHYLENEDIAMINE", "inchikey": "LZZWTDIRGVWWJL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H25N3/c1-10(2)7-9(13-6-5-12)8-11(3,4)14-10/h9,13-14H,5-8,12H2,1-4H3", "smiles": "NCCNC1CC(NC(C)(C)C1)(C)C"}, {"compound_id": 3431440, "pref_name": "ETHYL 2-(6-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-7-FLUORO-2-METHYL-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)PROPANOATE", "inchikey": "ZTSLFICRFROITB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN2O6/c1-4-30-22(29)11(2)24-17-10-16(15(23)9-18(17)31-12(3)19(24)26)25-20(27)13-7-5-6-8-14(13)21(25)28/h9-12H,4-8H2,1-3H3", "smiles": "CCOC(=O)C(C)N1C(=O)C(C)Oc2cc(F)c(cc12)N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3227204, "pref_name": "PHOSPHORIC ACID, HEXADECYL DIPHENYL ESTER", "inchikey": "FEUQWJRZKZQFAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H43O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-30-33(29,31-27-22-17-15-18-23-27)32-28-24-19-16-20-25-28/h15-20,22-25H,2-14,21,26H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1"}, {"compound_id": 3199894, "pref_name": "CHLORDENE, BETA-", "inchikey": "OSFPUJNCRLXHDW-VPQDZJFTSA-N", "inchi": "InChI=1S/C10H6Cl6/c11-5-3-1-2-4(5)10(16,8(14)6(2)12)9(15)7(3)13/h2-5H,1H2/t2-,3+,4?,5?,10?/m0/s1", "smiles": "ClC1[C@H]2C[C@H]3C1C(Cl)(C(=C2Cl)Cl)C(=C3Cl)Cl"}, {"compound_id": 3258811, "pref_name": "2,4-BIS((DIMETHYLAMINO)METHYL)PHENOL", "inchikey": "IVJXXQSXKSRPIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O/c1-13(2)8-10-5-6-12(15)11(7-10)9-14(3)4/h5-7,15H,8-9H2,1-4H3", "smiles": "CN(C)Cc1cc(CN(C)C)c(O)cc1"}, {"compound_id": 3438101, "pref_name": "N'-(4-HYDROXYBENZYLIDENE)-3,5-DINITROBENZOHYDRAZIDE", "inchikey": "NONIRKKGZICMOC-OVCLIPMQSA-N", "inchi": "InChI=1S/C14H10N4O6/c19-13-3-1-9(2-4-13)8-15-16-14(20)10-5-11(17(21)22)7-12(6-10)18(23)24/h1-8,19H,(H,16,20)/b15-8+", "smiles": "Oc1ccc(\\C=N\\NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])cc1"}, {"compound_id": 3208057, "pref_name": "[DHA7]MC-LR", "inchikey": "WLWITBHAANNFHV-NDUWXMRTSA-N", "inchi": "InChI=1S/C48H72N10O12/c1-25(2)22-36-45(65)58-39(47(68)69)29(6)41(61)55-34(16-13-21-51-48(49)50)44(64)54-33(18-17-26(3)23-27(4)37(70-9)24-32-14-11-10-12-15-32)28(5)40(60)56-35(46(66)67)19-20-38(59)52-30(7)42(62)53-31(8)43(63)57-36/h10-12,14-15,17-18,23,25,27-29,31,33-37,39H,7,13,16,19-22,24H2,1-6,8-9H3,(H,52,59)(H,53,62)(H,54,64)(H,55,61)(H,56,60)(H,57,63)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-23+/t27-,28-,29-,31+,33-,34-,35+,36-,37-,39+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCN=C(/N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3441092, "pref_name": "5-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)-1H-PYRAZOLE", "inchikey": "AFCKSKZYJPAKBU-SOFGYWHQSA-N", "inchi": "InChI=1S/C8H11N5O2/c14-13(15)6-8-9-3-4-12(8)5-7-1-2-10-11-7/h1-2,6,9H,3-5H2,(H,10,11)/b8-6+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccn[nH]2"}, {"compound_id": 3199492, "pref_name": "[4-[BIS[4-(DIETHYLAMINO)PHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]DIETHYLAMMONIUM CHLORIDE", "inchikey": "JVICFMRAVNKDOE-UHFFFAOYSA-M", "inchi": "InChI=1/C31H42N3.ClH/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;/h13-24H,7-12H2,1-6H3;1H/q+1;/p-1", "smiles": "[Cl-].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3)N(CC)CC"}, {"compound_id": 3243505, "pref_name": "2-((1H-PYRROLO[2,3-B]PYRIDIN-5-YL)OXY)-4-(4-((4'-CHLORO-5,5-DIMETHYL-3,4,5,6-TETRAHYDRO-[1,1'-BIPHENYL]-2-YL)METHYL)PIPERAZIN-1-YL)BENZOIC ACID", "inchikey": "DMRMYQUGHOAQFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H35ClN4O3/c1-33(2)11-9-24(29(19-33)22-3-5-25(34)6-4-22)21-37-13-15-38(16-14-37)26-7-8-28(32(39)40)30(18-26)41-27-17-23-10-12-35-31(23)36-20-27/h3-8,10,12,17-18,20H,9,11,13-16,19,21H2,1-2H3,(H,35,36)(H,39,40)", "smiles": "CC1(C)CCC(CN2CCN(CC2)c2ccc(C(O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1"}, {"compound_id": 3200335, "pref_name": "3-[(NAPHTHALEN-1-YL)METHYL]-1-PENTYL-1H-INDOLE", "inchikey": "TYBRSILIYTUTSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N/c1-2-3-8-16-25-18-21(23-14-6-7-15-24(23)25)17-20-12-9-11-19-10-4-5-13-22(19)20/h4-7,9-15,18H,2-3,8,16-17H2,1H3", "smiles": "CCCCCN1C=C(C2=CC=CC=C21)CC3=CC=CC4=CC=CC=C43"}, {"compound_id": 3247797, "pref_name": "1-AMINO-2-METHYLBUTAN-2-OL", "inchikey": "LHYVEOGDJNQNEW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13NO/c1-3-5(2,7)4-6/h7H,3-4,6H2,1-2H3", "smiles": "OC(C)(CN)CC"}, {"compound_id": 3210952, "pref_name": "ISCOTRIZINOL", "inchikey": "OSCJHTSDLYVCQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)", "smiles": "CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(cc3)C(=O)NC(C)(C)C)nc(Nc3ccc(cc3)C(=O)OCC(CC)CCCC)n2)cc1"}, {"compound_id": 3196296, "pref_name": "1-[3-(2,3-DIPHENYLINDOLIZIN-1-YL)ALLYLIDENE]-2,3-DIPHENYL-1H-INDOLIZINIUM BROMIDE", "inchikey": "GRHCMBVVLBMLGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H31N2/c1-5-18-32(19-6-1)40-36(38-28-13-15-30-44(38)42(40)34-22-9-3-10-23-34)26-17-27-37-39-29-14-16-31-45(39)43(35-24-11-4-12-25-35)41(37)33-20-7-2-8-21-33/h1-31H/q+1", "smiles": "[Br-].c1ccc(cc1)c2n3ccccc3c(/C=C/C=C4c5cccc[n+]5C(=C4c6ccccc6)c7ccccc7)c2c8ccccc8"}, {"compound_id": 3243745, "pref_name": "TRIPHENYLANTIMONY DIBENZOATE", "inchikey": "TUWAYFRMQJZRFR-UHFFFAOYSA-L", "inchi": "InChI=1S/2C7H6O2.3C6H5.Sb/c2*8-7(9)6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;/h2*1-5H,(H,8,9);3*1-5H;/q;;;;;+2/p-2", "smiles": "O=C(O[Sb](OC(=O)C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3214183, "pref_name": "(+)-ALPHA-CEDRENE", "inchikey": "IRAQOCYXUMOFCW-IRYOAWFSSA-N", "inchi": "InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15?/m0/s1", "smiles": "CC1=CCC23C[C@H]1C(C)(C)[C@H]3CC[C@@H]2C"}, {"compound_id": 3234405, "pref_name": "2,2-DIMETHYL-3-(3-METHYLPHENYL)PROPANOL", "inchikey": "FYMOBFDUZIDKMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-10-5-4-6-11(7-10)8-12(2,3)9-13/h4-7,13H,8-9H2,1-3H3", "smiles": "Cc1cccc(CC(C)(C)CO)c1"}, {"compound_id": 3460677, "pref_name": "3-(4-METHOXYPHENYL)-4-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-1-(4-NITROPHENYL)-1H-PYRAZOLE", "inchikey": "FVTMOTNOENOKAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N5O3/c1-18-16-25(30(27-18)21-6-4-3-5-7-21)24-17-29(20-10-12-22(13-11-20)31(32)33)28-26(24)19-8-14-23(34-2)15-9-19/h3-17H,1-2H3", "smiles": "COc1ccc(cc1)c2nn(cc2c3cc(C)nn3c4ccccc4)c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3454168, "pref_name": "4-CHLORO-3-ETHYL-N-((6-ISOBUTYLPYRIDIN-3-YL)METHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "CCOBWJFLDTWHNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O/c1-5-14-15(18)16(22(4)21-14)17(23)20-10-12-6-7-13(19-9-12)8-11(2)3/h6-7,9,11H,5,8,10H2,1-4H3,(H,20,23)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(CC(C)C)nc2)c1Cl"}, {"compound_id": 3212157, "pref_name": "(1R,4R,5S)-6,6-DIMETHYL-4-(TRIBROMOMETHYL)-3-OXABICYCLO(3.1.0)HEXAN-2-ONE", "inchikey": "ASKVAQUVJBPTBK-MROZADKFSA-N", "inchi": "InChI=1S/C8H9Br3O2/c1-7(2)3-4(7)6(12)13-5(3)8(9,10)11/h3-5H,1-2H3/t3-,4+,5-/m1/s1", "smiles": "CC1(C)[C@@H]2[C@H]1C(=O)O[C@H]2C(Br)(Br)Br"}, {"compound_id": 3214788, "pref_name": "1H-PYRAZOLE-3-CARBOXYLIC ACID, 1-(3-AMINOPHENYL)-4,5-DIHYDRO-5-OXO-", "inchikey": "SWHUGXBRBHHKFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O3/c11-6-2-1-3-7(4-6)13-9(14)5-8(12-13)10(15)16/h1-4H,5,11H2,(H,15,16)", "smiles": "Nc1cccc(c1)N1N=C(CC1=O)C(=O)O"}, {"compound_id": 3448535, "pref_name": "3-HEXYL-4-METHYLFURAN-2,5-DIONE", "inchikey": "SAYHBWSPMUSNEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h3-7H2,1-2H3", "smiles": "CCCCCCC1=C(C)C(=O)OC1=O"}, {"compound_id": 3235630, "pref_name": "2-NITROPERBENZOIC ACID", "inchikey": "LOEMDEDKAHXRTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO5/c9-7(13-12)5-3-1-2-4-6(5)8(10)11/h1-4,12H", "smiles": "OOC(=O)c1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3259506, "pref_name": "1-{BENZYL[2-(2-METHOXYPHENOXY)ETHYL]AMINO}-3-(9H-CARBAZOL-4-YLOXY)PROPAN-2-OL", "inchikey": "FFZGDNBZNMTOCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H32N2O4/c1-35-28-15-7-8-16-29(28)36-19-18-33(20-23-10-3-2-4-11-23)21-24(34)22-37-30-17-9-14-27-31(30)25-12-5-6-13-26(25)32-27/h2-17,24,32,34H,18-22H2,1H3", "smiles": "COc1ccccc1OCCN(CC(O)COc1cccc2[nH]c3ccccc3c12)Cc1ccccc1"}, {"compound_id": 3259190, "pref_name": "DIPHENYL DISULFIDE", "inchikey": "GUUVPOWQJOLRAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H", "smiles": "S(Sc1ccccc1)c1ccccc1"}, {"compound_id": 3212729, "pref_name": "N-HYDROXY-2-AMINOBENZANTHRONE", "inchikey": "BYBSBXPRYXNOPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13NO2/c20-16-6-4-12-9-17-13(7-14(12)8-16)2-1-11-3-5-15(19-21)10-18(11)17/h1-5,7-10,19,21H,6H2", "smiles": "c1cc2cc3=CC(=O)CC=c3cc2c2cc(ccc12)NO"}, {"compound_id": 3207456, "pref_name": "5-HEXEN-1-OL", "inchikey": "UIZVMOZAXAMASY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H2", "smiles": "OCCCCC=C"}, {"compound_id": 3243420, "pref_name": "4-PHENYLPIPERIDINE-4-CARBOXAMIDE MONOHYDROCHLORIDE", "inchikey": "LZWFVOQSFVFPJK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O.ClH/c13-11(15)12(6-8-14-9-7-12)10-4-2-1-3-5-10;/h1-5,14H,6-9H2,(H2,13,15);1H", "smiles": "Cl.O=C(N)C1(C=2C=CC=CC2)CCNCC1"}, {"compound_id": 3259205, "pref_name": "3,4,9,10-PERYLENETETRACARBOXYLIC ACID", "inchikey": "FVDOBFPYBSDRKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H12O8/c25-21(26)13-5-1-9-10-2-6-15(23(29)30)20-16(24(31)32)8-4-12(18(10)20)11-3-7-14(22(27)28)19(13)17(9)11/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)", "smiles": "OC(=O)c1ccc2c3c4c(ccc(C(=O)O)c4c(cc3)C(=O)O)c3c2c1c(cc3)C(=O)O"}, {"compound_id": 3457811, "pref_name": "2-[(2-HYDROXYPHENYL)ETHYLIDENE]-N-(4-METHYLPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "HSBGIQFBOSHSHT-LDADJPATSA-N", "inchi": "InChI=1S/C16H17N3O2/c1-11-7-9-13(10-8-11)17-16(21)19-18-12(2)14-5-3-4-6-15(14)20/h3-10,20H,1-2H3,(H2,17,19,21)/b18-12+", "smiles": "C\\C(=N/NC(=O)Nc1ccc(C)cc1)\\c2ccccc2O"}, {"compound_id": 3255242, "pref_name": "C.I. ACID BROWN 14, DISODIUM SALT", "inchikey": "NMZNGCLVMMUXIC-ZQGAZYNISA-L", "inchi": "InChI=1S/C26H18N4O8S2/c31-22-12-9-21(29-27-19-10-13-23(39(33,34)35)17-7-3-1-5-15(17)19)26(32)25(22)30-28-20-11-14-24(40(36,37)38)18-8-4-2-6-16(18)20/h1-14,27-28H,(H,33,34,35)(H,36,37,38)/b29-21+,30-25+", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)c1ccc(N/N=C/2C=CC(=O)/C(=NNc3ccc(c4ccccc34)S(=O)(=O)[O-])/C2=O)c2ccccc12"}, {"compound_id": 3227277, "pref_name": "BENZ[DE]ANTHRACEN-7-ONE", "inchikey": "HUKPVYBUJRAUAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H", "smiles": "O=C1c2ccccc2-c2cccc3cccc1c23"}, {"compound_id": 3207963, "pref_name": "4-(METHYLAMINO)-3-NITROPHENYL PHENYL KETONE", "inchikey": "FFJICZMWZQXOLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O3/c1-15-12-8-7-11(9-13(12)16(18)19)14(17)10-5-3-2-4-6-10/h2-9,15H,1H3", "smiles": "CNc1ccc(cc1[N+](=O)[O-])C(=O)c1ccccc1"}, {"compound_id": 3241853, "pref_name": "4-ETHOXYBENZYL ALCOHOL", "inchikey": "UKFLLQIRBABMKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6,10H,2,7H2,1H3", "smiles": "CCOc1ccc(CO)cc1"}, {"compound_id": 2124863, "pref_name": "OXYGEN", "inchikey": "MYMOFIZGZYHOMD-UHFFFAOYSA-N", "inchi": "InChI=1S/O2/c1-2", "smiles": "O=O"}, {"compound_id": 3199856, "pref_name": "BEPREVE", "inchikey": "YWGDOWXRIALTES-OAQYLSRUSA-N", "inchi": "InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m1/s1", "smiles": "O=C(O)CCCN1CCC(O[C@H](c2ccc(Cl)cc2)c2ccccn2)CC1"}, {"compound_id": 3432674, "pref_name": "ETHYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-CHLOROBENZO[D]THIAZOL-2-YLTHIO)-2-METHYLPROPANOATE", "inchikey": "ZUCYQKGRWLQZFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN3O4S2/c1-7-26-15(24)19(5,6)29-16-21-11-9-12(10(20)8-13(11)28-16)23-17(25)27-14(22-23)18(2,3)4/h8-9H,7H2,1-6H3", "smiles": "CCOC(=O)C(C)(C)Sc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Cl)cc2s1"}, {"compound_id": 3250729, "pref_name": "1-METHYL-3-NONYLINDAN", "inchikey": "OJRWTMMDPUZADW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H30/c1-3-4-5-6-7-8-9-12-17-15-16(2)18-13-10-11-14-19(17)18/h10-11,13-14,16-17H,3-9,12,15H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C(C)CC2CCCCCCCCC"}, {"compound_id": 3235529, "pref_name": "TRICHLORO(TETRACHLOROPHENYL)SILANE", "inchikey": "FFZNQXSOIIVDRB-UHFFFAOYSA-N", "inchi": "InChI=1/C6HCl7Si/c7-2-1-3(14(11,12)13)5(9)6(10)4(2)8/h1H", "smiles": "ClC=1C=C(C(Cl)=C(Cl)C1Cl)[Si](Cl)(Cl)Cl"}, {"compound_id": 3234988, "pref_name": "SODIUM 2-(2,3-DIHYDRO-1,3-DIOXO-1H-INDEN-2-YL)-8-METHYLQUINOLINE-6-SULPHONATE", "inchikey": "MAPFIYYETAUSIN-UHFFFAOYSA-M", "inchi": "InChI=1/C19H13NO5S.Na/c1-10-8-12(26(23,24)25)9-11-6-7-15(20-17(10)11)16-18(21)13-4-2-3-5-14(13)19(16)22;/h2-9,16H,1H3,(H,23,24,25);/q;+1/p-1", "smiles": "[Na+].Cc1cc(cc2ccc(nc12)C3C(=O)c4ccccc4C3=O)S(=O)(=O)[O-]"}, {"compound_id": 3219253, "pref_name": "XANTHUMIN", "inchikey": "DPSCQKGSAHTWSP-LDYRWJSCSA-N", "inchi": "InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15+,16+/m0/s1", "smiles": "C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1[C@@H](CC(C)=O)OC(C)=O"}, {"compound_id": 3254941, "pref_name": "(R-(R*,R*))-2-(BENZYLOXY)-5-(((1-METHYL-3-PHENYLPROPYL)(1-PHENYLETHYL)AMINO)ACETYL)BENZAMIDE", "inchikey": "PIJCMXDNWDLQTC-CLJLJLNGSA-N", "inchi": "InChI=1S/C34H36N2O3/c1-25(18-19-27-12-6-3-7-13-27)36(26(2)29-16-10-5-11-17-29)23-32(37)30-20-21-33(31(22-30)34(35)38)39-24-28-14-8-4-9-15-28/h3-17,20-22,25-26H,18-19,23-24H2,1-2H3,(H2,35,38)/t25-,26-/m0/s1", "smiles": "CC(CCc1ccccc1)N(CC(=O)c1cc(C(=O)N)c(OCc2ccccc2)cc1)C(C)c1ccccc1"}, {"compound_id": 3213821, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 15 EO", "inchikey": "SOIDKLKRSFUBHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H92O19/c1-2-3-4-5-6-7-8-9-10-11-13-50-15-17-52-19-21-54-23-25-56-27-29-58-31-33-60-35-37-62-39-41-64-42-40-63-38-36-61-34-32-59-30-28-57-26-24-55-22-20-53-18-16-51-14-12-46(49)65-44-45(48)43-47/h45,47-48H,2-44H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3260514, "pref_name": "BUTYL NEOHEPTANOATE", "inchikey": "MWIRMYXMMPLBOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-5-6-9-13-10(12)7-8-11(2,3)4/h5-9H2,1-4H3", "smiles": "CCCCOC(=O)CCC(C)(C)C"}, {"compound_id": 3203229, "pref_name": "1-BENZOYL-1,4-DIHYDRO-4-(1H-INDOL-3-YL)PYRIDINE", "inchikey": "WBAGVPNSMZETHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O/c23-20(16-6-2-1-3-7-16)22-12-10-15(11-13-22)18-14-21-19-9-5-4-8-17(18)19/h1-15,21H", "smiles": "O=C(N1C=CC(C=C1)c1c[nH]c2c1cccc2)c1ccccc1"}, {"compound_id": 3222926, "pref_name": "DIMETHYL L-ASPARTATE HYDROCHLORIDE", "inchikey": "PNLXWGDXZOYUKB-WCCKRBBISA-N", "inchi": "InChI=1/C6H11NO4.ClH/c1-10-5(8)3-4(7)6(9)11-2;/h4H,3,7H2,1-2H3;1H", "smiles": "Cl.COC(=O)C[C@H](N)C(=O)OC"}, {"compound_id": 3227393, "pref_name": "3,5-DIIODO-L-THYRONIN", "inchikey": "ZHSOTLOTTDYIIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)", "smiles": "NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O"}, {"compound_id": 3205684, "pref_name": "6-DESMETHYLASTERMIZOLE", "inchikey": "LAGYWHSFHIMTPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)", "smiles": "c1ccc2c(c1)[nH]c(=NC1CCN(CCc3ccc(cc3)O)CC1)n2Cc1ccc(cc1)F"}, {"compound_id": 3241648, "pref_name": "6-CHLORO-3,4-XYLYL METHYLCARBAMATE", "inchikey": "QRTXZGIQTYDABO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO2/c1-6-4-8(11)9(5-7(6)2)14-10(13)12-3/h4-5H,1-3H3,(H,12,13)", "smiles": "CN=C(O)OC1=C(Cl)C=C(C)C(C)=C1"}, {"compound_id": 3224016, "pref_name": "2,2-DIMETHYLPROPANE-1,3-DIYL BISISOBUTYRATE", "inchikey": "HACYJIJMLQDPDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-9(2)11(14)16-7-13(5,6)8-17-12(15)10(3)4/h9-10H,7-8H2,1-6H3", "smiles": "CC(C)C(=O)OCC(C)(C)COC(=O)C(C)C"}, {"compound_id": 3253656, "pref_name": "2,6-DIMETHYLOCT-6-EN-2-YL ACETATE", "inchikey": "XSRPTQWSAJWCQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,7-9H2,1-5H3", "smiles": "O=C(OC(C)(C)CCCC(=CC)C)C"}, {"compound_id": 3195392, "pref_name": "[GLY1,D-ASP3,DHB7]MC-RR", "inchikey": "KRUAITXTWMLKOY-AGFRCYLPSA-N", "inchi": "InChI=1S/C47H71N13O12/c1-6-30-41(65)54-25-39(63)57-33(15-11-21-53-47(50)51)43(67)60-35(45(70)71)24-38(62)56-32(14-10-20-52-46(48)49)42(66)58-31(28(4)40(64)59-34(44(68)69)18-19-37(61)55-30)17-16-26(2)22-27(3)36(72-5)23-29-12-8-7-9-13-29/h6-9,12-13,16-17,22,27-28,31-36H,10-11,14-15,18-21,23-25H2,1-5H3,(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,59,64)(H,60,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,26-22+,30-6?/t27-,28-,31-,32-,33-,34+,35+,36-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C(=CC)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)CCCNC(=N)N)[C@H](Cc1ccccc1)OC"}, {"compound_id": 2125946, "pref_name": "BENPERIDOL", "inchikey": "FEBOTPHFXYHVPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)", "smiles": "O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1"}, {"compound_id": 2133424, "pref_name": "OLODATEROL", "inchikey": "COUYJEVMBVSIHV-SFHVURJKSA-N", "inchi": "InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1", "smiles": "COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1"}, {"compound_id": 3243602, "pref_name": "2-IODOBENZYL BROMIDE", "inchikey": "GQFITODJWOIYPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrI/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2", "smiles": "c1ccc(c(c1)CBr)I"}, {"compound_id": 3224884, "pref_name": "2-AMINO-6,7-DIMETHYL-5,6,7,8-TETRAHYDROPTERIDIN-4-OL HYDROCHLORIDE", "inchikey": "GIHYTRGUZVYCQX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13N5O.ClH/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6;/h3-4,10H,1-2H3,(H4,9,11,12,13,14);1H", "smiles": "Cl.OC1=NC(=NC=2NC(C)C(NC12)C)N"}, {"compound_id": 3233645, "pref_name": "2-METHYLPENTYL METHACRYLATE", "inchikey": "GDQZDVVGPJKEKV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-5-6-9(4)7-12-10(11)8(2)3/h9H,2,5-7H2,1,3-4H3", "smiles": "O=C(OCC(C)CCC)C(=C)C"}, {"compound_id": 3426578, "pref_name": "2-BUTYL-1-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-BENZOIMIDAZOLE ", "inchikey": "IFVAHIKNRDQTNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N6/c1-2-3-12-24-26-22-10-6-7-11-23(22)31(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-27-29-30-28-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,27,28,29,30)", "smiles": "CCCCc1nc2ccccc2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 2319268, "pref_name": "SIALIC ACID", "inchikey": "SQVRNKJHWKZAKO-USOVHJGOSA-N", "inchi": "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,7+,8-,9+,11+/m0/s1", "smiles": "CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O"}, {"compound_id": 3250440, "pref_name": "[S-(E)]-3,7-DIMETHYLOCT-2-ENE-1,6,7-TRIOL", "inchikey": "FBAPOIPDUVYEKZ-ORZBULNSSA-N", "inchi": "InChI=1S/C10H20O3/c1-8(6-7-11)4-5-9(12)10(2,3)13/h6,9,11-13H,4-5,7H2,1-3H3/b8-6+/t9-/m0/s1", "smiles": "CC(/CC[C@H](O)C(C)(C)O)=CCO"}, {"compound_id": 3249862, "pref_name": "MANTABEGRON", "inchikey": "OVHWFGPUZGJWAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO2/c21-17(13-22-18-4-2-1-3-5-18)12-20-19-9-14-6-15(10-19)8-16(7-14)11-19/h1-5,14-17,20-21H,6-13H2", "smiles": "OC(CNC12CC3CC(CC(C3)C1)C2)COc4ccccc4"}, {"compound_id": 3236238, "pref_name": "O-XYLENE-3,ALPHA,ALPHA'-TRIOL", "inchikey": "ZBSGNEYIENETRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c9-4-6-2-1-3-8(11)7(6)5-10/h1-3,9-11H,4-5H2", "smiles": "OCc1cccc(O)c1CO"}, {"compound_id": 3438061, "pref_name": "N-((3S,4R)-1-((1R,4R)-4-(BENZO[D][1,3]DIOXOL-5-YL)-4-HYDROXYCYCLOHEXYL)-4-ETHOXYPYRROLIDIN-3-YL)-4-OXO-4-(3-(TRIFLUOROMETHYL)PHENYL)BUTANAMIDE", "inchikey": "ONKCEKXCTHHULI-MGDJTOPQSA-N", "inchi": "InChI=1S/C30H35F3N2O6/c1-2-39-27-17-35(22-10-12-29(38,13-11-22)20-6-8-25-26(15-20)41-18-40-25)16-23(27)34-28(37)9-7-24(36)19-4-3-5-21(14-19)30(31,32)33/h3-6,8,14-15,22-23,27,38H,2,7,9-13,16-18H2,1H3,(H,34,37)/t22-,23-,27+,29-/m0/s1", "smiles": "CCO[C@@H]1CN(C[C@@H]1NC(=O)CCC(=O)c2cccc(c2)C(F)(F)F)[C@@H]3CC[C@@](O)(CC3)c4ccc5OCOc5c4"}, {"compound_id": 3234169, "pref_name": "N-(3,5-DICHLOROPHENYL)-N-PROPAN-2-YL-2-IMIDODICARBONIC DIAMIDE", "inchikey": "MLYSJLQSYCTSDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13Cl2N3O2/c1-6(2)14-10(17)16-11(18)15-9-4-7(12)3-8(13)5-9/h3-6H,1-2H3,(H3,14,15,16,17,18)", "smiles": "CC(C)NC(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1"}, {"compound_id": 3193513, "pref_name": "[2,2'-BIQUINOLINE]-4,4'-DICARBOXYLIC ACID", "inchikey": "AFYNADDZULBEJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12N2O4/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18/h1-10H,(H,23,24)(H,25,26)", "smiles": "OC(=O)c1c2ccccc2nc(c1)c1cc(C(=O)O)c2ccccc2n1"}, {"compound_id": 3429341, "pref_name": "2-(4-((5-(4-CHLOROPHENYL)-2-METHYLOXAZOL-4-YL)METHOXY)PHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "RLWCSFNCSWFWBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28ClN3O4/c1-19-33-27(29(39-19)20-7-12-23(32)13-8-20)18-38-25-14-9-21(10-15-25)30-34-26-17-22(31(36)37)11-16-28(26)35(30)24-5-3-2-4-6-24/h7-17,24H,2-6,18H2,1H3,(H,36,37)", "smiles": "Cc1oc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)n1)c6ccc(Cl)cc6"}, {"compound_id": 3212144, "pref_name": "2-(3-ETHOXYBUTEN-1-YL)-1,3,3-TRIMETHYLCYCLOHEXENE", "inchikey": "BLSRPKXPUSFJDP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O/c1-6-16-13(3)9-10-14-12(2)8-7-11-15(14,4)5/h9-10,13H,6-8,11H2,1-5H3", "smiles": "O(CC)C(C=CC1=C(C)CCCC1(C)C)C"}, {"compound_id": 3198472, "pref_name": "1,3,4-THIADIAZOLE, 2,5-BIS(TERT-DODECYLDITHIO)-", "inchikey": "XFAHFFMTBQKDHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50N2S5/c1-7-9-11-13-15-17-19-21-25(3,4)32-30-23-27-28-24(29-23)31-33-26(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3", "smiles": "CCCCCCCCCC(C)(C)SSc1nnc(SSC(C)(C)CCCCCCCCC)s1"}, {"compound_id": 3196622, "pref_name": "1,1'-BIPHENYL, 3-NITRO- (9CI)", "inchikey": "FYRPEHRWMVMHQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H", "smiles": "[O-][N+](=O)c1cccc(c1)c1ccccc1"}, {"compound_id": 3248954, "pref_name": "IBAZOCINE", "inchikey": "CFUQBFQTFMOZBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29NO/c1-14(2)8-10-21-11-9-20(5)17-13-16(22)7-6-15(17)12-18(21)19(20,3)4/h6-8,13,18,22H,9-12H2,1-5H3", "smiles": "CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2(C)C"}, {"compound_id": 3198494, "pref_name": "1H-INDAZOLE, 3-CHLORO-6-NITRO-", "inchikey": "IBTQINLHMGQUJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClN3O2/c8-7-5-2-1-4(11(12)13)3-6(5)9-10-7/h1-3H,(H,9,10)", "smiles": "[O-][N+](=O)c1cc2n[nH]c(Cl)c2cc1"}, {"compound_id": 3209101, "pref_name": "2-PROPENOIC ACID, 2-CYANO-, 2-METHOXYETHYL ESTER", "inchikey": "JYTXVMYBYRTJTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3/c1-6(5-8)7(9)11-4-3-10-2/h1,3-4H2,2H3", "smiles": "COCCOC(=O)C(=C)C#N"}, {"compound_id": 3259831, "pref_name": "SOTERENOL", "inchikey": "HHRNQOGXBRYCHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3", "smiles": "[H+].[Cl-].CC(C)NCC(O)c1ccc(O)c(N[S](C)(=O)=O)c1"}, {"compound_id": 3230657, "pref_name": "3-(M-CHLOROPHENYL)-2-TRIAZENE-1-CARBONITRILE, SODIUM SALT", "inchikey": "KPOOKCSCRKXVHF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5ClN4.Na/c8-6-2-1-3-7(4-6)11-12-10-5-9;/h1-4H,(H,10,11);/q;+1", "smiles": "[Na+].N#CNN=NC=1C=CC=C(Cl)C1"}, {"compound_id": 3441253, "pref_name": "N-(1-((2-CHLOROTHIAZOL-5-YL)METHYL)-1H-IMIDAZOL-2(3H)-YLIDENE)NITRAMIDE", "inchikey": "CIOVPOLYPJDAOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClN5O2S/c8-6-10-3-5(16-6)4-12-2-1-9-7(12)11-13(14)15/h1-3H,4H2,(H,9,11)", "smiles": "[O-][N+](=O)\\N=C\\1/NC=CN1Cc2cnc(Cl)s2"}, {"compound_id": 3451969, "pref_name": "2-(1-(4-CHLOROPHENYL)ETHYLIDENE)-N-(4-ETHOXYPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "LKKYSXMHYWBPBF-UDWIEESQSA-N", "inchi": "InChI=1S/C17H18ClN3O2/c1-3-23-16-10-8-15(9-11-16)19-17(22)21-20-12(2)13-4-6-14(18)7-5-13/h4-11H,3H2,1-2H3,(H2,19,21,22)/b20-12+", "smiles": "CCOc1ccc(NC(=O)N\\N=C(/C)\\c2ccc(Cl)cc2)cc1"}, {"compound_id": 3204194, "pref_name": "2-(TETRAPROPENYL)BUTANEDIOIC ACID", "inchikey": "GGQRKYMKYMRZTF-HFBXSBKTSA-N", "inchi": "InChI=1S/C16H28O4/c1-5-9-15(10-6-2,13(17)18)16(11-7-3,12-8-4)14(19)20/h5,9H,6-8,10-12H2,1-4H3,(H,17,18)(H,19,20)/b9-5+/t15-/m1/s1", "smiles": "CCCC(CCC)(C(=O)O)C(CCC)(/C=C/C)C(=O)O"}, {"compound_id": 3240286, "pref_name": "3-AMINO-5-[(2-HYDROXYETHYL)CARBAMOYL]-2,4,6-TRIIODOBENZOIC ACID", "inchikey": "WGLWRCXOMJLZME-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9I3N2O4/c11-5-3(9(17)15-1-2-16)6(12)8(14)7(13)4(5)10(18)19/h16H,1-2,14H2,(H,15,17)(H,18,19)", "smiles": "Nc1c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c1I"}, {"compound_id": 3436108, "pref_name": "(R)-11-AMINO-3,3-DIMETHYL-12-PHENYL-3,4,5,7,8,9,10,12-OCTAHYDRODIBENZO[B,G][1,8]NAPHTHYRIDIN-1(2H)-ONE", "inchikey": "FAMHVKGFXMORCI-IBGZPJMESA-N", "inchi": "InChI=1S/C24H27N3O/c1-24(2)12-17-20(18(28)13-24)19(14-8-4-3-5-9-14)21-22(25)15-10-6-7-11-16(15)26-23(21)27-17/h3-5,8-9,19H,6-7,10-13H2,1-2H3,(H3,25,26,27)/t19-/m0/s1", "smiles": "CC1(C)CC(=O)C2=C(C1)Nc3nc4CCCCc4c(N)c3[C@H]2c5ccccc5"}, {"compound_id": 3224726, "pref_name": "4-CHLOROBIPHENYL", "inchikey": "FPWNLURCHDRMHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H", "smiles": "Clc1ccc(cc1)-c1ccccc1"}, {"compound_id": 3199165, "pref_name": "2-METHYLBUTYL MYRISTATE", "inchikey": "FRHCPJSPAUFBEH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19(20)21-17-18(3)5-2/h18H,4-17H2,1-3H3", "smiles": "O=C(OCC(C)CC)CCCCCCCCCCCCC"}, {"compound_id": 3244371, "pref_name": "BENZAMIDE, N-(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)-", "inchikey": "PXNNPGGYHAWDJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N2O3/c22-15-10-11-16(23-21(26)12-6-2-1-3-7-12)18-17(15)19(24)13-8-4-5-9-14(13)20(18)25/h1-11H,22H2,(H,23,26)", "smiles": "Nc1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 2125994, "pref_name": "BIOTIN", "inchikey": "YBJHBAHKTGYVGT-ZKWXMUAHSA-N", "inchi": "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1", "smiles": "O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21"}, {"compound_id": 3228558, "pref_name": "1-(2-HYDROXY-5-NONYLPHENYL)-2-PHENYLETHAN-1-ONE OXIME", "inchikey": "YCBRZJYZKWMUBG-UHFFFAOYSA-N", "inchi": "InChI=1/C23H31NO2/c1-2-3-4-5-6-7-9-14-20-15-16-23(25)21(17-20)22(24-26)18-19-12-10-8-11-13-19/h8,10-13,15-17,25-26H,2-7,9,14,18H2,1H3", "smiles": "ON=C(C1=CC(=CC=C1O)CCCCCCCCC)CC=2C=CC=CC2"}, {"compound_id": 3429345, "pref_name": "2-(4-((4'-CHLORO-4-(ISOPROPYLCARBAMOYL)BIPHENYL-2-YL)METHOXY)-2-FLUOROPHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "XTMQYZFYOUNZTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H35ClFN3O4/c1-22(2)40-36(43)24-10-15-30(23-8-12-27(38)13-9-23)26(18-24)21-46-29-14-16-31(32(39)20-29)35-41-33-19-25(37(44)45)11-17-34(33)42(35)28-6-4-3-5-7-28/h8-20,22,28H,3-7,21H2,1-2H3,(H,40,43)(H,44,45)", "smiles": "CC(C)NC(=O)c1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3231074, "pref_name": "PHENANTHRENE, 1,7-DIMETHYL-", "inchikey": "NZCMUISOTIPJAM-UHFFFAOYSA-N", "smiles": "CC1=CC=C2C3=CC=CC(C)=C3C=CC2=C1"}, {"compound_id": 3220197, "pref_name": "2,3,3',4',6-PENTACHLOROBIPHENYL (PCB 110)", "inchikey": "ARXHIJMGSIYYRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C=C1"}, {"compound_id": 3253946, "pref_name": "ACETIC ACID, PHENOXY-, 2-PROPENYL ESTER", "inchikey": "VUFZVGQUAVDKMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2", "smiles": "C=CCOC(=O)COc1ccccc1"}, {"compound_id": 3431270, "pref_name": "2-METHYL-1-BUTANOL", "inchikey": "QPRQEDXDYOZYLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3", "smiles": "CCC(C)CO"}, {"compound_id": 3223647, "pref_name": "DIMETHYLSULFAMIC ACID", "inchikey": "YGNOYUCUPMACDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NO3S/c1-3(2)7(4,5)6/h1-2H3,(H,4,5,6)", "smiles": "CN(C)S(O)(=O)=O"}, {"compound_id": 3430485, "pref_name": "BETA-PINENE", "inchikey": "WTARULDDTDQWMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3", "smiles": "CC1(C)C2CCC(=C)C1C2"}, {"compound_id": 3257573, "pref_name": "BUTYL 3-MERCAPTOPROPIONATE", "inchikey": "MGFFVSDRCRVHLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2S/c1-2-3-5-9-7(8)4-6-10/h10H,2-6H2,1H3", "smiles": "CCCCOC(=O)CCS"}, {"compound_id": 3257886, "pref_name": "3,5-DICHLOROIODOBENZENE", "inchikey": "AATPRMRVLQZEHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2I/c7-4-1-5(8)3-6(9)2-4/h1-3H", "smiles": "Clc1cc(I)cc(Cl)c1"}, {"compound_id": 3460308, "pref_name": "2-[2-[4-(4-METHOXYPHENYL)PIPERAZIN-1-YL]ETHYL]-6-PHENYLPYRIDAZIN-3(2H)-ONE", "inchikey": "LINWTVPLMKXCBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N4O2/c1-29-21-9-7-20(8-10-21)26-16-13-25(14-17-26)15-18-27-23(28)12-11-22(24-27)19-5-3-2-4-6-19/h2-12H,13-18H2,1H3", "smiles": "COc1ccc(cc1)N2CCN(CCN3N=C(C=CC3=O)c4ccccc4)CC2"}, {"compound_id": 3238043, "pref_name": "2-(5-DECYNYLOXY)TETRAHYDRO-2H-PYRAN", "inchikey": "UCIRGAWKROSICQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-2-3-4-5-6-7-8-10-13-16-15-12-9-11-14-17-15/h15H,2-4,7-14H2,1H3", "smiles": "C(#CCCCCOC1OCCCC1)CCCC"}, {"compound_id": 3444336, "pref_name": "(2E)-1-(4-HYDROXYPHENYL)-3-(3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "WYQHZANXMKJOBP-RUDMXATFSA-N", "inchi": "InChI=1S/C15H11NO4/c17-14-7-5-12(6-8-14)15(18)9-4-11-2-1-3-13(10-11)16(19)20/h1-10,17H/b9-4+", "smiles": "Oc1ccc(cc1)C(=O)\\C=C\\c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3203146, "pref_name": "METHANAMINIUM, N-[4-[[4-(DIMETHYLAMINO)PHENYL]PHENYLMETHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]-N-METHYL-, TETRACOSA-\u039c-OXODODECAOXO[\u039c12-[PHOSPHATO(3-)-O:O:O:O':O':O':O'':O'':O'':O''':O''':O''']]DODECATUNGSTATE(3-) (3:1)", "inchikey": "KYIYCORAAZZHSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N2/c1-24(2)22-13-7-19(8-14-22)17-18-5-9-20(10-6-18)21-11-15-23(16-12-21)25(3)4/h5-16H,17H2,1-4H3", "smiles": "C.CN(C)c1ccc([CH+]c2ccc(cc2)c3ccc(cc3)N(C)C)cc1.CN(C)c4ccc([CH+]c5ccc(cc5)c6ccc(cc6)N(C)C)cc4.CN(C)c7ccc([CH+]c8ccc(cc8)c9ccc(cc9)N(C)C)cc7"}, {"compound_id": 3252240, "pref_name": "METHYL 1,2,3,4,5,6,7,8-OCTAHYDRO-2,8,8-TRIMETHYL-2-NAPHTHOATE", "inchikey": "JLQDNUAEHHGXMP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-14(2)8-5-6-11-7-9-15(3,10-12(11)14)13(16)17-4/h5-10H2,1-4H3", "smiles": "O=C(OC)C1(C)CC2=C(CCCC2(C)C)CC1"}, {"compound_id": 3209274, "pref_name": "2-(CHLOROPHENYLMETHYLENE)VALERALDEHYDE", "inchikey": "MUMFVCMDWBXRMP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13ClO/c1-2-6-11(9-14)12(13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3", "smiles": "O=CC(=C(Cl)C=1C=CC=CC1)CCC"}, {"compound_id": 2123863, "pref_name": "ERTUGLIFLOZIN", "inchikey": "MCIACXAZCBVDEE-CUUWFGFTSA-N", "inchi": "InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1", "smiles": "CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1"}, {"compound_id": 3241471, "pref_name": "DECANENITRILE", "inchikey": "HBZDPWBWBJMYRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N/c1-2-3-4-5-6-7-8-9-10-11/h2-9H2,1H3", "smiles": "CCCCCCCCCC#N"}, {"compound_id": 3254829, "pref_name": "2H-1,3,4-THIADIAZOLE-2-THIONE, 5-MERCAPTO-3-PHENYL-", "inchikey": "JRFUIXXCQSIOEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2S3/c11-7-9-10(8(12)13-7)6-4-2-1-3-5-6/h1-5H,(H,9,11)", "smiles": "S=c1[nH]n(c(=S)s1)c1ccccc1"}, {"compound_id": 3205924, "pref_name": "1,1,2,2-TETRAHYDROPERFLUOROBUTYL ACRYLATE", "inchikey": "AVVYSSRKCWEPBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7F5O2/c1-2-5(13)14-4-3-6(8,9)7(10,11)12/h2H,1,3-4H2", "smiles": "FC(F)(F)C(F)(F)CCOC(=O)C=C"}, {"compound_id": 3258130, "pref_name": "ENDOXIFEN O-SULFATE", "inchikey": "DHSITAIKYQFMGG-OCOZRVBESA-N", "inchi": "InChI=1S/C25H27NO5S/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29/h4-16,26H,3,17-18H2,1-2H3,(H,27,28,29)/b25-24+", "smiles": "CC/C(=C(/c1ccc(cc1)OCCNC)c1ccc(cc1)OS(=O)(=O)O)/c1ccccc1"}, {"compound_id": 3459656, "pref_name": "6-(2,4-DICHLOROPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "BIPDITDVSFECFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl2N3O2S/c17-10-3-6-12(13(18)7-10)15-8-14(19-16(24)20-15)9-1-4-11(5-2-9)21(22)23/h1-7,15H,8H2,(H,20,24)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NC(=S)NC(C2)c3ccc(Cl)cc3Cl"}, {"compound_id": 2126891, "pref_name": "GTS-21", "inchikey": "RPYWXZCFYPVCNQ-RVDMUPIBSA-N", "inchi": "InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+", "smiles": "COc1ccc(/C=C2\\CCCN=C2c2cccnc2)c(OC)c1"}, {"compound_id": 2319882, "pref_name": "TRIMEBUTINE 3-THIOCARBAMOYLBENZENESULFONATE", "inchikey": "ACKBGPXURGPUEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29NO5.C7H7NO3S2/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;8-7(12)5-2-1-3-6(4-5)13(9,10)11/h8-14H,7,15H2,1-6H3;1-4H,(H2,8,12)(H,9,10,11)", "smiles": "CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.NC(=S)c1cccc(S(=O)(=O)O)c1"}, {"compound_id": 3258543, "pref_name": "HINOKIFLAVONE", "inchikey": "WTDHMFBJQJSTMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H", "smiles": "Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(O)c(Oc1ccc(cc1)c1cc(=O)c3c(o1)cc(O)cc3O)c2O"}, {"compound_id": 3200162, "pref_name": "N,N,N',N'-TETRAGLYCIDYL-4,4'-DIAMINO-3,3'-DIETHYLDIPHENYLMETHANE", "inchikey": "PMPLQTWAQNSOSY-UHFFFAOYSA-N", "smiles": "CCC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N(CC3CO3)CC4CO4)CC)N(CC5CO5)CC6CO6"}, {"compound_id": 3236041, "pref_name": "POLY(ETHYLENE-CO-N-BUTYL ACRYLATE-CO-CARBON MONOXIDE)2-PROPENOIC ACID, BUTYL ESTER, POLYMER WITH CARBON MONOXIDE AND ETHENEETHYLENE-N-BUTYL ACRYLATE, CARBON MONOXIDE TERPOLYMER", "inchikey": "HUSNVRQFARREND-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2.C2H4.CH2O/c1-3-5-6-9-7(8)4-2;2*1-2/h4H,2-3,5-6H2,1H3;1-2H2;1H2", "smiles": "C=C.C=O.CCCCOC(=O)C=C"}, {"compound_id": 3222471, "pref_name": "EFAROXAN", "inchikey": "RATZLMXRALDSJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)", "smiles": "CCC1(Cc2ccccc2O1)C3=NCCN3"}, {"compound_id": 3199302, "pref_name": "ETHYL STEARATE", "inchikey": "MVLVMROFTAUDAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC"}, {"compound_id": 3219066, "pref_name": "2-METHOXYETHYLMERCURY ACETATE", "inchikey": "AGJBKFAPBKOEGA-UHFFFAOYSA-M", "inchi": "InChI=1/C3H7O.C2H4O2.Hg/c1-3-4-2;1-2(3)4;/h1,3H2,2H3;1H3,(H,3,4);/q;;+1/p-1/rC3H7HgO.C2H4O2/c1-5-3-2-4;1-2(3)4/h2-3H2,1H3;1H3,(H,3,4)/q+1;/p-1", "smiles": "COCC[Hg+].CC(=O)[O-]"}, {"compound_id": 3261665, "pref_name": "BACFEED", "inchikey": "WOUDXEYYJPOSNE-CJYLUKGNSA-N", "inchi": "InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7?,10?,11-,12+/m1/s1", "smiles": "CC(CO)(C([C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O)O"}, {"compound_id": 3227920, "pref_name": "IDREMCINAL", "inchikey": "FPBKIOZMKHHNLL-CBUZSSJJSA-N", "inchi": 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"pref_name": "N-ACETYL-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "TYBOVRAUBCDOSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N3O4/c1-6-19-15-20(24(5)23-19)22(27)25(17(4)26)11-13-29-21-9-8-18(14-16(21)3)10-12-28-7-2/h8-9,14-15H,6-7,10-13H2,1-5H3", "smiles": "CCOCCc1ccc(OCCN(C(=O)C)C(=O)c2cc(CC)nn2C)c(C)c1"}, {"compound_id": 3430260, "pref_name": "DELPHINIDIN", "inchikey": "JKHRCGUTYDNCLE-UHFFFAOYSA-O", "inchi": "InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1", "smiles": "Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O)c3"}, {"compound_id": 3212232, "pref_name": "ACETYLSPIRAMYCIN", "inchikey": "ZPCCSZFPOXBNDL-VSRZPHFDSA-N", "inchi": 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{"compound_id": 3458105, "pref_name": "5,6,7,8,9,10-HEXAHYDRO-5-PHENYLPYRIMIDO[4,5-B]QUINOLINE-2,4(1H,3H)-DITHIONE", "inchikey": "IJJCBEWASPWVHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3S2/c21-16-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)18-15(14)19-17(22)20-16/h1-3,6-7,13H,4-5,8-9H2,(H3,18,19,20,21,22)", "smiles": "S=C1NC(=S)C2=C(N1)NC3=C(CCCC3)C2c4ccccc4"}, {"compound_id": 3216373, "pref_name": "TRICYCLO[2.2.1.02,6]HEPT-3-YL PHENYL KETONE", "inchikey": "QJCNHRCIFVUZNR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O/c15-14(8-4-2-1-3-5-8)12-9-6-10-11(7-9)13(10)12/h1-5,9-13H,6-7H2", "smiles": "O=C(C=1C=CC=CC1)C2C3CC4C(C3)C24"}, {"compound_id": 3205541, "pref_name": "2-IODOPYRIDIN-3-OL", "inchikey": "HJBGMPCMSWJZNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4INO/c6-5-4(8)2-1-3-7-5/h1-3,8H", "smiles": "Oc1c(I)nccc1"}, {"compound_id": 3224825, "pref_name": "3-((3-PYRIDYLMETHYL)AMINO)PROPANOL", "inchikey": "DKSQDSSMOUQQRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O/c12-6-2-5-11-8-9-3-1-4-10-7-9/h1,3-4,7,11-12H,2,5-6,8H2", "smiles": "OCCCNCc1cccnc1"}, {"compound_id": 3442025, "pref_name": "3-((4-(ALLYLOXY)PHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "YRQQRKOUDKYAPW-NXVVXOECSA-N", "inchi": "InChI=1S/C17H19NO4/c1-4-9-22-13-7-5-12(6-8-13)16(20)15-14(19)10-18(11(2)3)17(15)21/h4-8,11,20H,1,9-10H2,2-3H3/b16-15-", "smiles": "CC(C)N1CC(=O)\\C(=C(\\O)/c2ccc(OCC=C)cc2)\\C1=O"}, {"compound_id": 3237325, "pref_name": "ZIRCONIUM OXYCHLORIDE", "inchikey": "IPCAPQRVQMIMAN-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.O.Zr/h2*1H;;/q;;;+2/p-2", "smiles": "Cl[Zr](Cl)=O"}, {"compound_id": 3250926, "pref_name": "PHOSPHORODICHLORIDIC ACID, 4-NITROPHENYL ESTER", "inchikey": "NCPBESHYZRJICR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2NO4P/c7-14(8,12)13-6-3-1-5(2-4-6)9(10)11/h1-4H", "smiles": "[O-][N+](=O)c1ccc(OP(=O)(Cl)Cl)cc1"}, {"compound_id": 3204708, "pref_name": "[(ISONONYLOXY)METHYL]OXIRANE", "inchikey": "JSZKLRMSOMDYEI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-11(2)7-5-3-4-6-8-13-9-12-10-14-12/h11-12H,3-10H2,1-2H3", "smiles": "O(CCCCCCC(C)C)CC1OC1"}, {"compound_id": 3449594, "pref_name": "4-(HEPTAN-2-YLCARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "AHHHYWRXSDPELE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23N3O4S/c1-5-6-7-8-10(2)14-12(17)11-9-16(3)15-13(11)20-21(4,18)19/h9-10H,5-8H2,1-4H3,(H,14,17)", "smiles": "CCCCCC(C)NC(=O)c1cn(C)nc1OS(=O)(=O)C"}, {"compound_id": 3436572, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(3,4,5-TRIMETHOXYPHENYL)UREA", "inchikey": "CSFPWIKHDCRACH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O4S/c1-22-12-8-10(9-13(23-2)15(12)24-3)18-16(21)20-17-19-11-6-4-5-7-14(11)25-17/h4-9H,1-3H3,(H2,18,19,20,21)", "smiles": "COc1cc(NC(=O)Nc2nc3ccccc3s2)cc(OC)c1OC"}, {"compound_id": 3241059, "pref_name": "4-(4-SULFOPHENYL)HEPTANOIC ACID", "inchikey": "DBANCWXFGWHFPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5S/c1-2-3-10(6-9-13(14)15)11-4-7-12(8-5-11)19(16,17)18/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,14,15)(H,16,17,18)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCC)CCC(=O)O"}, {"compound_id": 3427378, "pref_name": "2-ACETYL-N-(2,6-DICHLORO-4-CYANOPHENYL)-7-METHOXYBENZOFURAN-4-CARBOXAMIDE ", "inchikey": "IPVSYDHNAKLEPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl2N2O4/c1-9(24)16-7-12-11(3-4-15(26-2)18(12)27-16)19(25)23-17-13(20)5-10(8-22)6-14(17)21/h3-7H,1-2H3,(H,23,25)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cc(cc2Cl)C#N)c3cc(oc13)C(=O)C"}, {"compound_id": 3206280, "pref_name": "N-DECYL-4-NITROBENZAMIDE", "inchikey": "ZHJCYIYHOOGPQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N2O3/c1-2-3-4-5-6-7-8-9-14-18-17(20)15-10-12-16(13-11-15)19(21)22/h10-13H,2-9,14H2,1H3,(H,18,20)", "smiles": "CCCCCCCCCCNC(=O)c1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 2126961, "pref_name": "ICARITIN", "inchikey": "TUUXBSASAQJECY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3", "smiles": "COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1"}, {"compound_id": 3214352, "pref_name": "1-(1,3-BENZODIOXOL-5-YL)PIPERAZINE", "inchikey": "QNCWKECHSBDMPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O2/c1-2-10-11(15-8-14-10)7-9(1)13-5-3-12-4-6-13/h1-2,7,12H,3-6,8H2", "smiles": "C1Oc2c(O1)cc(cc2)N1CCNCC1"}, {"compound_id": 3222771, "pref_name": "PENTASODIUM 2-[BIS[4-(PHOSPHONATOOXY)PHENYL]METHYL]BENZOATE", "inchikey": "IUXMHTHXRKRLTE-UHFFFAOYSA-I", "inchi": "InChI=1/C20H18O10P2.5Na/c21-20(22)18-4-2-1-3-17(18)19(13-5-9-15(10-6-13)29-31(23,24)25)14-7-11-16(12-8-14)30-32(26,27)28;;;;;/h1-12,19H,(H,21,22)(H2,23,24,25)(H2,26,27,28);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])C=1C=CC=CC1C(C2=CC=C(OP(=O)([O-])[O-])C=C2)C3=CC=C(OP(=O)([O-])[O-])C=C3"}, {"compound_id": 3440723, "pref_name": "2-ETHYL-(1ALPHA,6ALPHA,2BETA,5BETA)-12-OXATRICYCLO-[4.4.1.12,5]-DODEC-3-EN-11-ONE", "inchikey": "SHHMUXFBIISCDY-BLFANLJRSA-N", "inchi": "InChI=1S/C13H18O2/c1-2-13-8-7-11(15-13)9-5-3-4-6-10(13)12(9)14/h7-11H,2-6H2,1H3/t9-,10+,11+,13+/m1/s1", "smiles": "CC[C@]12O[C@@H](C=C1)[C@H]3CCCC[C@H]2C3=O"}, {"compound_id": 3256860, "pref_name": "BUTANOIC ACID, 3-METHYL-, 3-METHYL-3-BUTEN-1-YL ESTER", "inchikey": "TYOOXFQTUDXXCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h9H,1,5-7H2,2-4H3", "smiles": "CC(C)CC(=O)OCCC(C)=C"}, {"compound_id": 3257484, "pref_name": "CYCLAMIC ACID", "inchikey": "HCAJEUSONLESMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)", "smiles": "C1(CCCCC1)NS(O)(=O)=O"}, {"compound_id": 3443925, "pref_name": "1-(4-FLUORO-PHENYL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "TUGZGEOKOKNKIC-MDZDMXLPSA-N", "inchi": "InChI=1S/C24H26FNO4/c1-26-13-11-17(12-14-26)23-22(29-3)15-21(28-2)19(24(23)30-4)9-10-20(27)16-5-7-18(25)8-6-16/h5-11,15H,12-14H2,1-4H3/b10-9+", "smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\\C=C\\C(=O)c3ccc(F)cc3"}, {"compound_id": 3242545, "pref_name": "2-(DICYCLOHEXYLPHOSPHINO)-2'-(DIMETHYLAMINO)BIPHENYL", "inchikey": "ZEMZPXWZVTUONV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36NP/c1-27(2)25-19-11-9-17-23(25)24-18-10-12-20-26(24)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22/h9-12,17-22H,3-8,13-16H2,1-2H3", "smiles": "CN(C)c1ccccc1c2ccccc2P(C3CCCCC3)C4CCCCC4"}, {"compound_id": 3258843, "pref_name": "2-BROMO-4-CYANO-6-IODOPHENYL OCTANOATE", "inchikey": "SAZMMKVERXRCHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17BrINO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3", "smiles": "CCCCCCCC(=O)Oc1c(Br)cc(cc1I)C#N"}, {"compound_id": 3452515, "pref_name": "4-CHLORO-3-(2-(4-METHYL-1H-BENZO[D]IMIDAZOL-2-YLTHIO)ACETAMIDO)BENZOIC ACID", "inchikey": "VTQIRZIOKFRFDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O3S/c1-9-3-2-4-12-15(9)21-17(20-12)25-8-14(22)19-13-7-10(16(23)24)5-6-11(13)18/h2-7H,8H2,1H3,(H,19,22)(H,20,21)(H,23,24)", "smiles": "Cc1cccc2[nH]c(SCC(=O)Nc3cc(ccc3Cl)C(=O)O)nc12"}, {"compound_id": 3201069, "pref_name": "BUTEIN", "inchikey": "AYMYWHCQALZEGT-ORCRQEGFSA-N", "inchi": "InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+", "smiles": "C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O"}, {"compound_id": 3459777, "pref_name": "ETHYL 2-(6-MORPHOLINOPYRIDIN-3-YLAMINO)ACETATE", "inchikey": "XTZZPNOHNBFTOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O3/c1-2-19-13(17)10-14-11-3-4-12(15-9-11)16-5-7-18-8-6-16/h3-4,9,14H,2,5-8,10H2,1H3", "smiles": "CCOC(=O)CNc1ccc(nc1)N2CCOCC2"}, {"compound_id": 3260048, "pref_name": "PYRROLIDINE, 1-[2-CYANO-4-(3,5-DIMETHYL-1,3,4-OXADIAZOL-2(3H)-YLIDENE)-1-THIOXO-2-BUTENYL]-", "inchikey": "PWZIYLLXMZBGQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4OS/c1-10-15-16(2)12(18-10)6-5-11(9-14)13(19)17-7-3-4-8-17/h5-6H,3-4,7-8H2,1-2H3/b11-5+,12-6+", "smiles": "Cn1nc(C)o/c/1=C/C=C(C#N)/C(=S)N1CCCC1"}, {"compound_id": 3453720, "pref_name": "(Z)-5-(BENZO[D][1,3]DIOXOL-5-YLMETHYLENE)-3-BENZYLFURAN-2(5H)-ONE", "inchikey": "LLMGVXJNRXPWHF-SXGWCWSVSA-N", "inchi": "InChI=1S/C19H14O4/c20-19-15(8-13-4-2-1-3-5-13)11-16(23-19)9-14-6-7-17-18(10-14)22-12-21-17/h1-7,9-11H,8,12H2/b16-9-", "smiles": "O=C1O\\C(=C/c2ccc3OCOc3c2)\\C=C1Cc4ccccc4"}, {"compound_id": 3257550, "pref_name": "TAZADOLENE", "inchikey": "DOWWDQZIFWLREB-SQFISAMPSA-N", "inchi": "InChI=1S/C16H21N/c1-2-7-14(8-3-1)13-15-9-4-5-10-16(15)17-11-6-12-17/h1-3,7-8,13,16H,4-6,9-12H2/b15-13-", "smiles": "C1CCC(=Cc2ccccc2)C(C1)N3CCC3"}, {"compound_id": 3448487, "pref_name": "(Z)-(4-CHLOROPHENYL)(2-(P-TOLYLOXYMETHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "QVUKNHMHSPTUMS-GYHWCHFESA-N", "inchi": "InChI=1S/C22H20ClNO2/c1-16-7-13-20(14-8-16)26-15-18-5-3-4-6-21(18)22(24-25-2)17-9-11-19(23)12-10-17/h3-14H,15H2,1-2H3/b24-22-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2COc3ccc(C)cc3"}, {"compound_id": 3261774, "pref_name": "4-CHLORO-N,N-DIMETHYLBENZAMIDE", "inchikey": "FARSXMMESQDZMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO/c1-11(2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3", "smiles": "CN(C)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3218291, "pref_name": "METHYL N-ETHYL-BETA-ALANINATE", "inchikey": "KDGSVMQRTUAIDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c1-3-7-5-4-6(8)9-2/h7H,3-5H2,1-2H3", "smiles": "CCNCCC(=O)OC"}, {"compound_id": 3244660, "pref_name": "3-PYRIDINAMINE, 4-METHYL-", "inchikey": "IBKMZYWDWWIWEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c1-5-2-3-8-4-6(5)7/h2-4H,7H2,1H3", "smiles": "Cc1c(N)cncc1"}, {"compound_id": 3204456, "pref_name": "2,2',4',5,5'-PENTACHLORO-[1,1'-BIPHENYL]-4-OL", "inchikey": "AVHHNFHLLZCWFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5O/c13-7-3-10(16)9(15)1-5(7)6-2-11(17)12(18)4-8(6)14/h1-4,18H", "smiles": "c1c(c2cc(c(cc2Cl)O)Cl)c(cc(c1Cl)Cl)Cl"}, {"compound_id": 3427310, "pref_name": "2-(4-AMINO-5-BROMO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL (BR-TUB) ", "inchikey": "ZWTPRQXZXQEKFT-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H13BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1", "smiles": "Nc1ncnc2c1c(Br)cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O"}, {"compound_id": 3202871, "pref_name": "ETHYL 3-HYDROXYOCTANOATE", "inchikey": "VGWUJHSTGYCXQQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h9,11H,3-8H2,1-2H3", "smiles": "O=C(OCC)CC(O)CCCCC"}, {"compound_id": 3439082, "pref_name": "N-(4-AMINOPHENYL)-1,8-NAPHTHALIMIDE", "inchikey": "ZMJZCOQYUBLDCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N2O2/c19-12-7-9-13(10-8-12)20-17(21)14-5-1-3-11-4-2-6-15(16(11)14)18(20)22/h1-10H,19H2", "smiles": "Nc1ccc(cc1)N2C(=O)c3cccc4cccc(C2=O)c34"}, {"compound_id": 3214883, "pref_name": "4-METHYL-2-STYRYL-1,3-DIOXOLANE", "inchikey": "MQLAQZSLFAOEAK-BQYQJAHWSA-N", "inchi": "InChI=1/C12H14O2/c1-10-9-13-12(14-10)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3", "smiles": "O1CC(OC1C=CC=2C=CC=CC2)C"}, {"compound_id": 3254039, "pref_name": "3-HYDROXYBUTYL LACTATE", "inchikey": "WBEAUDLYVFLJBT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O4/c1-5(8)3-4-11-7(10)6(2)9/h5-6,8-9H,3-4H2,1-2H3", "smiles": "O=C(OCCC(O)C)C(O)C"}, {"compound_id": 3445420, "pref_name": "(3S,8R,9S,10R,13S,14S,E)-17-(HYDROXYIMINO)-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL 2-PHENYLACETATE", "inchikey": "CMXHQUNZQUQPML-IUPGVIDCSA-N", "inchi": "InChI=1S/C27H35NO3/c1-26-14-12-20(31-25(29)16-18-6-4-3-5-7-18)17-19(26)8-9-21-22-10-11-24(28-30)27(22,2)15-13-23(21)26/h3-8,20-23,30H,9-17H2,1-2H3/b28-24+/t20-,21-,22-,23-,26-,27-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC(=O)Cc5ccccc5)[C@@H]1CC/C/2=N\\O"}, {"compound_id": 3439351, "pref_name": "5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-1-(2-FLUOROETHYL)-1H-1,2,3-TRIAZOLE", "inchikey": "WGCGFOAJSYGVAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl3FN3/c17-11-3-1-10(2-4-11)16-15(21-22-23(16)8-7-20)13-6-5-12(18)9-14(13)19/h1-6,9H,7-8H2", "smiles": "FCCn1nnc(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3"}, {"compound_id": 3193326, "pref_name": "5-NITROINDOLE", "inchikey": "OZFPSOBLQZPIAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H", "smiles": "[O-][N+](=O)c1cc2c([nH]cc2)cc1"}, {"compound_id": 2319605, "pref_name": "VINYL CHLORIDE", "inchikey": "BZHJMEDXRYGGRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl/c1-2-3/h2H,1H2", "smiles": "C=CCl"}, {"compound_id": 3231341, "pref_name": "PAREPTIDE", "inchikey": "PWWHPNUWGBQCGO-WDEREUQCSA-N", "inchi": "InChI=1S/C14H26N4O3/c1-9(2)7-11(15-3)13(20)17-8-12(19)18-14(21)10-5-4-6-16-10/h9-11,15-16H,4-8H2,1-3H3,(H,17,20)(H,18,19,21)/t10-,11+/m0/s1", "smiles": "CN[C@H](CC(C)C)C(=O)NCC(=O)NC(=O)[C@@H]1CCCN1"}, {"compound_id": 3208799, "pref_name": "2-PROPOXYBENZOIC ACID", "inchikey": "OXOWWPXTTOCKKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)", "smiles": "CCCOc1ccccc1C([O-])=O"}, {"compound_id": 3208114, "pref_name": "AZOXYSTROBIN", "inchikey": "WFDXOXNFNRHQEC-GHRIWEEISA-N", "inchi": "InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+", "smiles": "COC=C(C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1"}, {"compound_id": 3440905, "pref_name": "2-(CYCLOPENTYLAMINO)-7-P-TOLYL-7,8-DIHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "CJYHAKUMNBQDAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O/c1-13-6-8-14(9-7-13)15-10-18-17(19(24)11-15)12-21-20(23-18)22-16-4-2-3-5-16/h6-9,12,15-16H,2-5,10-11H2,1H3,(H,21,22,23)", "smiles": "Cc1ccc(cc1)C2CC(=O)c3cnc(NC4CCCC4)nc3C2"}, {"compound_id": 3259624, "pref_name": "ETHYL 4-HYDROXY-2-METHYL-2H-1,2-BENZOTHIAZINE-3-CARBOXYLATE 1,1-DIOXIDE", "inchikey": "QWTNANUGXZEPFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13NO5S/c1-3-18-12(15)10-11(14)8-6-4-5-7-9(8)19(16,17)13(10)2/h4-7,14H,3H2,1-2H3", "smiles": "O=C(OCC)C1=C(O)C=2C=CC=CC2S(=O)(=O)N1C"}, {"compound_id": 3225271, "pref_name": "DISODIUM 4,4'-BIS[[4-[BIS(2-HYDROXYETHYL)AMINO]-6-METHOXY-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "HYNVEGJIWYGFFL-CZEFNJPISA-L", "inchi": "InChI=1/C30H38N10O12S2.2Na/c1-51-29-35-25(33-27(37-29)39(9-13-41)10-14-42)31-21-7-5-19(23(17-21)53(45,46)47)3-4-20-6-8-22(18-24(20)54(48,49)50)32-26-34-28(38-30(36-26)52-2)40(11-15-43)12-16-44;;/h3-8,17-18,41-44H,9-16H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,31,33,35,37)(H,32,34,36,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC3=NC(=NC(=N3)N(CCO)CCO)OC)NC4=NC(=NC(=N4)N(CCO)CCO)OC"}, {"compound_id": 3211307, "pref_name": "4-(2-CYANOETHYL)-4-NITROHEPTANEDINITRILE", "inchikey": "MUPJJZVGSOUSFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O2/c11-7-1-4-10(14(15)16,5-2-8-12)6-3-9-13/h1-6H2", "smiles": "[O-][N+](=O)C(CCC#N)(CCC#N)CCC#N"}, {"compound_id": 3199107, "pref_name": "NORDEFRIN", "inchikey": "GEFQWZLICWMTKF-CDUCUWFYSA-N", "inchi": "InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1", "smiles": "C[C@H](N)[C@H](O)c1ccc(O)c(O)c1"}, {"compound_id": 3434888, "pref_name": "N-(DECANOYL)PYRROLIDINE", "inchikey": "WFSIAHMONQXMJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H27NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h2-13H2,1H3", "smiles": "CCCCCCCCCC(=O)N1CCCC1"}, {"compound_id": 3433312, "pref_name": "5-AMINO-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-7-(3-NITROPHENYL)-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "MKBXWIAQRCXYHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClN7O4/c21-16-5-4-12(10-24-16)11-25-6-7-26-19(23)15(9-22)17(18(20(25)26)28(31)32)13-2-1-3-14(8-13)27(29)30/h1-5,8,10,17H,6-7,11,23H2", "smiles": "NC1=C(C#N)C(C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3220018, "pref_name": "TOFISOPAM", "inchikey": "RUJBDQSFYCKFAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3", "smiles": "CCC1c2cc(OC)c(OC)cc2C(=NN=C1C)c1ccc(OC)c(OC)c1"}, {"compound_id": 3218972, "pref_name": "BELOXEPIN", "inchikey": "RPMDQAYGQBREBS-LPHOPBHVSA-N", "inchi": "InChI=1S/C19H21NO2/c1-13-6-5-7-14-16-12-20(2)11-10-19(16,21)15-8-3-4-9-17(15)22-18(13)14/h3-9,16,21H,10-12H2,1-2H3/t16-,19-/m0/s1", "smiles": "CN1CC[C@@]2(O)[C@@H](C1)c3cccc(C)c3Oc4ccccc24"}, {"compound_id": 3440150, "pref_name": "N-(3-METHOXYPHENYL)-2-(2-(2-METHOXYPHENYL)ACETYL)HYDRAZINECARBOXAMIDE", "inchikey": "FHWDWUMJRQJFLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O4/c1-23-14-8-5-7-13(11-14)18-17(22)20-19-16(21)10-12-6-3-4-9-15(12)24-2/h3-9,11H,10H2,1-2H3,(H,19,21)(H2,18,20,22)", "smiles": "COc1cccc(NC(=O)NNC(=O)Cc2ccccc2OC)c1"}, {"compound_id": 3206757, "pref_name": "O,O-DIETHYL PHOSPHOROTHIONATE", "inchikey": "PKUWKAXTAVNIJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)", "smiles": "CCOP(=S)(O)OCC"}, {"compound_id": 3201866, "pref_name": "HEXADECYL(DIMETHYL)AMINE OXIDE", "inchikey": "IBOBFGGLRNWLIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2,3)20/h4-18H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)[O-]"}, {"compound_id": 3453048, "pref_name": "2-(1-(4-(4-(4-FLUOROBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "RTKHXBKWMYVXMA-JGYDOUFFSA-N", "inchi": "InChI=1S/C20H18FN5OS/c1-12(24-25-20(22)28)15-5-9-17(10-6-15)26-13(2)23-18(19(26)27)11-14-3-7-16(21)8-4-14/h3-11H,1-2H3,(H3,22,25,28)/b18-11+,24-12+", "smiles": "C\\C(=N/NC(=S)N)\\c1ccc(cc1)N2C(=N\\C(=C\\c3ccc(F)cc3)\\C2=O)C"}, {"compound_id": 3433228, "pref_name": "(DIMETHOXYPHOSPHORYL)(3-NITROPHENYL)METHYL 2-(2-NITROPHENOXY)ACETATE", "inchikey": "RYSKWSXLEVFBOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N2O10P/c1-26-30(25,27-2)17(12-6-5-7-13(10-12)18(21)22)29-16(20)11-28-15-9-4-3-8-14(15)19(23)24/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccccc1[N+](=O)[O-])c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3446290, "pref_name": "5-CHLORO-2-(3,5-DIFLUOROBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "SDPBFKBYZUOGDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11ClF2N2O2/c19-12-8-13(18(24)25)17(22-9-12)23-16-14(20)6-11(7-15(16)21)10-4-2-1-3-5-10/h1-9H,(H,22,23)(H,24,25)", "smiles": "OC(=O)c1cc(Cl)cnc1Nc2c(F)cc(cc2F)c3ccccc3"}, {"compound_id": 3252916, "pref_name": "1-CYCLOHEXYLPYRROLIDIN-2-ONE", "inchikey": "PZYDAVFRVJXFHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h9H,1-8H2", "smiles": "O=C1CCCN1C1CCCCC1"}, {"compound_id": 3446519, "pref_name": "PENTANE-1,5-DIPENTANOATE", "inchikey": "VVMZCGSMNLOYEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O4/c1-3-5-10-14(16)18-12-8-7-9-13-19-15(17)11-6-4-2/h3-13H2,1-2H3", "smiles": "CCCCC(=O)OCCCCCOC(=O)CCCC"}, {"compound_id": 3204508, "pref_name": "2-BROMO-3-CHLOROPROPENE", "inchikey": "LGQUWHWIEUSLLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4BrCl/c1-3(4)2-5/h1-2H2", "smiles": "ClCC(=C)Br"}, {"compound_id": 3254315, "pref_name": "1-(3,3,5-TRIMETHYL-1-CYCLOHEXEN-1-YL)-4-[3-[1-(3,5,5-TRIMETHYL-1-CYCLOHEXEN-1-YL)-4-PIPERIDYL]PROPYL]PIPERIDINE", "inchikey": "VKJSOXIMYQSXHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C31H54N2/c1-24-18-28(22-30(3,4)20-24)32-14-10-26(11-15-32)8-7-9-27-12-16-33(17-13-27)29-19-25(2)21-31(5,6)23-29/h18,23-27H,7-17,19-22H2,1-6H3", "smiles": "C1=C(N2CCC(CC2)CCCC3CCN(C4=CC(C)(C)CC(C)C4)CC3)CC(C)(C)CC1C"}, {"compound_id": 3209680, "pref_name": "O-FORMYLCEFAMANDOLE", "inchikey": "RRJHESVQVSRQEX-SUYBPPKGSA-N", "inchi": "InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1", "smiles": "Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(OC=O)c1ccccc1)C2=O)C(=O)O"}, {"compound_id": 3236243, "pref_name": "11BETA,17-DIHYDROXY-21,21-DIIODO-6ALPHA-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "HXECQENBKBNQCQ-XLECKLAMSA-N", "inchi": "InChI=1S/C22H28I2O4/c1-11-8-13-14-5-7-22(28,18(27)19(23)24)21(14,3)10-16(26)17(13)20(2)6-4-12(25)9-15(11)20/h4,6,9,11,13-14,16-17,19,26,28H,5,7-8,10H2,1-3H3/t11-,13-,14-,16+,17+,20-,21-,22-/m0/s1", "smiles": "CC1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C(I)I)[C@@]3(C)CC(O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12"}, {"compound_id": 3217745, "pref_name": "9-OCTADECENOIC ACID (Z)-, MONOESTER WITH TRIGLYCEROL", "inchikey": "SJLAFUFWXUJDDR-KTKRTIGZSA-N", "inchi": "InChI=1S/C27H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)35-23-26(31)22-34-21-25(30)20-33-19-24(29)18-28/h9-10,24-26,28-31H,2-8,11-23H2,1H3/b10-9-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OCC(COCC(COCC(CO)O)O)O"}, {"compound_id": 3199384, "pref_name": "HEPTANOIC ACID, 2-METHYLPROPYL ESTER", "inchikey": "HXJOYVPESRRCDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3", "smiles": "CCCCCCC(=O)OCC(C)C"}, {"compound_id": 3444492, "pref_name": "4-(3-(5-(N-BENZYLSULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "MDZCEQXYOHTFBT-BMRADRMJSA-N", "inchi": "InChI=1S/C30H26N2O7S/c1-20(33)38-27-16-14-22(18-28(27)39-21(2)34)15-17-30(35)32-26-12-6-11-25-24(26)10-7-13-29(25)40(36,37)31-19-23-8-4-3-5-9-23/h3-18,31H,19H2,1-2H3,(H,32,35)/b17-15+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)NCc4ccccc4)cc1OC(=O)C"}, {"compound_id": 3233746, "pref_name": "HOMOQUINOLINIC ACID", "inchikey": "HQPMJFFEXJELOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c10-6(11)4-5-2-1-3-9-7(5)8(12)13/h1-3H,4H2,(H,10,11)(H,12,13)", "smiles": "OC(=O)CC1=C(N=CC=C1)C(O)=O"}, {"compound_id": 3448477, "pref_name": "(Z)-4-((METHOXYIMINO)(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHYL)BENZONITRILE", "inchikey": "WOTRMIGBTWQHHB-HFTWOUSFSA-N", "inchi": "InChI=1S/C22H16F3N3O2/c1-29-28-21(16-8-6-15(12-26)7-9-16)19-5-3-2-4-17(19)14-30-20-11-10-18(13-27-20)22(23,24)25/h2-11,13H,14H2,1H3/b28-21-", "smiles": "CO\\N=C(\\c1ccc(cc1)C#N)/c2ccccc2COc3ccc(cn3)C(F)(F)F"}, {"compound_id": 3454950, "pref_name": "(Z)-2-(2-((BIPHENYL-4-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "HVBXQQUPTDCUPZ-LVWGJNHUSA-N", "inchi": "InChI=1S/C23H22N2O3/c1-24-23(26)22(25-27-2)21-11-7-6-10-19(21)16-28-20-14-12-18(13-15-20)17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,24,26)/b25-22-", "smiles": "CNC(=O)\\C(=N/OC)\\c1ccccc1COc2ccc(cc2)c3ccccc3"}, {"compound_id": 3217322, "pref_name": "PERFLUOROPENTADECANOIC ACID (PFPEDA)", "inchikey": "BJNCSIWIMCWIMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15HF29O2/c16-2(17,1(45)46)3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)44/h(H,45,46)", "smiles": "FC(C(F)(C(O)=O)F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)F)F)F)F)F)F)F)F"}, {"compound_id": 3193027, "pref_name": "2-OCTENOIC ACID, METHYL ESTER", "inchikey": "CJBQSBZJDJHMLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7+", "smiles": "CCCCC/C=C/C(=O)OC"}, {"compound_id": 3230733, "pref_name": "DIETHYLZINC", "inchikey": "HQWPLXHWEZZGKY-UHFFFAOYSA-N", "inchi": "InChI=1/2C2H5.Zn/c2*1-2;/h2*1H2,2H3;/rC4H10Zn/c1-3-5-4-2/h3-4H2,1-2H3", "smiles": "CC[Zn]CC"}, {"compound_id": 3460347, "pref_name": "5-METHYL-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "SZXREMIPKYVHKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O2S/c1-3-4-7(13)10-2-11-8(4)14-5(3)6(9)12/h2H,1H3,(H2,9,12)(H,10,11,13)", "smiles": "Cc1c(sc2N=CNC(=O)c12)C(=O)N"}, {"compound_id": 3448782, "pref_name": "N-(3-CHLOROPHENYL)-4-(2,6-DICHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "RGBFHQSJGPSPIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl3N2S/c16-9-3-1-4-10(7-9)19-15-20-13(8-21-15)14-11(17)5-2-6-12(14)18/h1-8H,(H,19,20)", "smiles": "Clc1cccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)c1"}, {"compound_id": 3214229, "pref_name": "2-(4-ISOBUTYLPHENYL)PROPIONONITRILE", "inchikey": "PKQKHWNHCKNYSW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3", "smiles": "N#CC(C1=CC=C(C=C1)CC(C)C)C"}, {"compound_id": 3447975, "pref_name": "5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-IMINE", "inchikey": "QWMCDFGURPBMNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9F3N2S/c1-7-6-16(10(15)17-7)9-4-2-3-8(5-9)11(12,13)14/h2-6,15H,1H3", "smiles": "CC1=CN(C(=N)S1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3443063, "pref_name": "N,N'-BIS-QUINAZOLIN-4-YLETHYLENE-1,2-DIAMINE", "inchikey": "AVTQTTYKUMFNKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N6/c1-3-7-15-13(5-1)17(23-11-21-15)19-9-10-20-18-14-6-2-4-8-16(14)22-12-24-18/h1-8,11-12H,9-10H2,(H,19,21,23)(H,20,22,24)", "smiles": "C(CNc1ncnc2ccccc12)Nc3ncnc4ccccc34"}, {"compound_id": 3206483, "pref_name": "N-[5-[[4,6-BIS[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]BENZAMIDE", "inchikey": "YVYNLXCMPJFWKR-UHFFFAOYSA-N", "inchi": "InChI=1/C52H29N7O7/c60-43-27-14-4-6-16-29(27)45(62)39-31(43)18-8-23-36(39)54-50-57-51(55-37-24-9-19-32-40(37)46(63)30-17-7-5-15-28(30)44(32)61)59-52(58-50)56-38-25-11-21-34-42(38)48(65)33-20-10-22-35(41(33)47(34)64)53-49(66)26-12-2-1-3-13-26/h1-25H,(H,53,66)(H3,54,55,56,57,58,59)", "smiles": "O=C(NC1=CC=CC=2C(=O)C=3C(=CC=CC3C(=O)C12)NC=4N=C(N=C(N4)NC5=CC=CC=6C(=O)C=7C=CC=CC7C(=O)C56)NC8=CC=CC=9C(=O)C=%10C=CC=CC%10C(=O)C89)C=%11C=CC=CC%11"}, {"compound_id": 3433457, "pref_name": "(Z)-3-BENZYL-5-(3-HYDROXYBENZYLIDENE)FURAN-2(5H)-ONE", "inchikey": "LDJGPVSSANSPSQ-BOPFTXTBSA-N", "inchi": "InChI=1S/C18H14O3/c19-16-8-4-7-14(10-16)11-17-12-15(18(20)21-17)9-13-5-2-1-3-6-13/h1-8,10-12,19H,9H2/b17-11-", "smiles": "Oc1cccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)c1"}, {"compound_id": 3429981, "pref_name": "1-[2-(4-METHOXY-PHENYL)-ETHYL]-3-THIAZOL-2-YL-THIOUREA ", "inchikey": "HJPBSTWTSQIWNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3OS2/c1-17-11-4-2-10(3-5-11)6-7-14-12(18)16-13-15-8-9-19-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,18)", "smiles": "COc1ccc(CCNC(=S)Nc2nccs2)cc1"}, {"compound_id": 3203003, "pref_name": "DIBENZAZEPINE", "inchikey": "QSHGISMANBKLQL-OWJWWREXSA-N", "inchi": "InChI=1S/C26H23F2N3O3/c1-15(29-23(32)13-16-11-17(27)14-18(28)12-16)25(33)30-24-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(24)34/h3-12,14-15,24H,13H2,1-2H3,(H,29,32)(H,30,33)/t15-,24-/m0/s1", "smiles": "C[C@H](NC(=O)CC1=CC(F)=CC(F)=C1)C(=O)N[C@H]1C2=CC=CC=C2C2=CC=CC=C2N(C)C1=O"}, {"compound_id": 2132510, "pref_name": "VISTUSERTIB", "inchikey": "JUSFANSTBFGBAF-IRXDYDNUSA-N", "inchi": "InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1", "smiles": "CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1"}, {"compound_id": 3249219, "pref_name": "CALCIUM ISOSTEARATE", "inchikey": "YFPZYGHCFMOTQL-UHFFFAOYSA-L", "inchi": "InChI=1S/2C18H36O2.Ca/c2*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;/h2*17H,3-16H2,1-2H3,(H,19,20);/q;;+2/p-2", "smiles": "[Ca++].CC(C)CCCCCCCCCCCCCCC([O-])=O.CC(C)CCCCCCCCCCCCCCC([O-])=O"}, {"compound_id": 3456219, "pref_name": "2,6-DIMETHYLPYRIMIDIN-4-YL DIMETHYLCARBAMATE", "inchikey": "SACAOMFVSTYZJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O2/c1-6-5-8(11-7(2)10-6)14-9(13)12(3)4/h5H,1-4H3", "smiles": "CN(C)C(=O)Oc1cc(C)nc(C)n1"}, {"compound_id": 3443501, "pref_name": "3-[3-(5-BROMO-2,3-DIMETHOXYPHENYL)-[1,2,4]OXADIAZOL-5-YL]-1-METHYL-PIPERIDINE", "inchikey": "BMLYDPYFLMNUPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20BrN3O3/c1-20-6-4-5-10(9-20)16-18-15(19-23-16)12-7-11(17)8-13(21-2)14(12)22-3/h7-8,10H,4-6,9H2,1-3H3", "smiles": "COc1cc(Br)cc(c1OC)c2noc(n2)C3CCCN(C)C3"}, {"compound_id": 3428088, "pref_name": "4-(4-AMINO-6-(CYCLOHEXYLMETHOXY)PYRIMIDIN-2-YLAMINO)BENZENESULFONAMIDE ", "inchikey": "ALNJIRVGTQKZMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N5O3S/c18-15-10-16(25-11-12-4-2-1-3-5-12)22-17(21-15)20-13-6-8-14(9-7-13)26(19,23)24/h6-10,12H,1-5,11H2,(H2,19,23,24)(H3,18,20,21,22)", "smiles": "Nc1cc(OCC2CCCCC2)nc(Nc3ccc(cc3)S(=O)(=O)N)n1"}, {"compound_id": 3248932, "pref_name": "DICHLORALUREA", "inchikey": "PPJXIHLNYDVTDI-UHFFFAOYNA-N", "inchi": "InChI=1S/C5H6Cl6N2O3/c6-4(7,8)1(14)12-3(16)13-2(15)5(9,10)11/h1-2,14-15H,(H2,12,13,16)/t1-,2+", "smiles": "OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3198685, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4,5-DIHYDROXY-8-(PHENYLAMINO)-", "inchikey": "PPGISMVFVBBTGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O4/c21-11-6-8-13(23)17-15(11)19(25)16-12(22-10-4-2-1-3-5-10)7-9-14(24)18(16)20(17)26/h1-9,22-24H,21H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(Nc3ccccc3)ccc(O)c1C2=O"}, {"compound_id": 3215701, "pref_name": "FLUMETRAMIDE", "inchikey": "UODXSCCNACAPCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10F3NO2/c12-11(13,14)8-3-1-7(2-4-8)9-5-15-10(16)6-17-9/h1-4,9H,5-6H2,(H,15,16)", "smiles": "FC(F)(F)c1ccc(cc1)C1CNC(=O)CO1"}, {"compound_id": 3236376, "pref_name": "N-(4-(PIPERIDIN-1-YLSULPHONYL)PHENYL)ACETAMIDE", "inchikey": "TVEBRNUNWHDRLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O3S/c1-11(16)14-12-5-7-13(8-6-12)19(17,18)15-9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H,14,16)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1"}, {"compound_id": 3197571, "pref_name": "ETHANONE, 2-(1-METHYLNAPHTHO[1,2-D]THIAZOL-2(1H)-YLIDENE)-1-PHENYL-", "inchikey": "JLRFFZDTXCCEFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NOS/c1-21-19(13-17(22)15-8-3-2-4-9-15)23-18-12-11-14-7-5-6-10-16(14)20(18)21/h2-13H,1H3/b19-13-", "smiles": "Cn1/c(=C/C(=O)c2ccccc2)/sc2c1c1c(cccc1)cc2"}, {"compound_id": 2123597, "pref_name": "DARUNAVIR ETHANOLATE", "inchikey": "QWSHKNICRJHQCY-VBTXLZOXSA-N", "inchi": "InChI=1S/C27H37N3O7S.C2H6O/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26;1-2-3/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32);3H,2H2,1H3/t22-,23-,24+,25-,26+;/m0./s1", "smiles": "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1.CCO"}, {"compound_id": 3445040, "pref_name": "5-(((4-BROMOBENZYL)(4-METHOXYPHENETHYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "QYWCYSKEQZPPME-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26BrNO3/c1-28-22-10-5-18(6-11-22)13-14-26(16-19-3-8-21(25)9-4-19)17-20-7-12-24(29-2)23(27)15-20/h3-12,15,27H,13-14,16-17H2,1-2H3", "smiles": "COc1ccc(CCN(Cc2ccc(Br)cc2)Cc3ccc(OC)c(O)c3)cc1"}, {"compound_id": 3198722, "pref_name": "ACETYLLEUCOVERNINE", "inchikey": "SAWXNICMRKEZSR-MWXXYRSQSA-N", "inchi": "InChI=1S/C22H27NO6/c1-13(27-14(2)24)10-19(25)28-16-6-7-22-8-9-23-12-15-4-5-17(26-3)21(20(15)22)29-18(22)11-16/h4-7,13,16,18,23H,8-12H2,1-3H3/t13?,16?,18-,22-/m1/s1", "smiles": "CC(CC(=O)OC1C[C@@H]2[C@]3(CCNCC4=C3C(=C(C=C4)OC)O2)C=C1)OC(=O)C"}, {"compound_id": 3460441, "pref_name": "7-((5-(3,3-DIMETHYL-2-OXOBUTYL)PYRIDIN-2-YL)OXY)-4-METHYL-2H-CHROMEN-2-ONE", "inchikey": "CHKPJKNOEGPFSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O4/c1-12-9-18(23)26-16-10-14(6-7-15(12)16)25-17-8-5-13(11-21-17)22-19(24)20(2,3)4/h5-11H,1-4H3,(H,22,24)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)C(C)(C)C)cn3)ccc12"}, {"compound_id": 3219076, "pref_name": "BUTRALIN", "inchikey": "SPNQRCTZKIBOAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3", "smiles": "CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]"}, {"compound_id": 3205688, "pref_name": "DEMENTHYLAZED-ZALEPLON", "inchikey": "HGCZTXQJFDPOKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N5O/c1-10(21)19-13-4-2-3-11(7-13)14-5-6-17-15-12(8-16)9-18-20(14)15/h2-7,9H,1H3,(H,19,21)", "smiles": "CC(=Nc1cccc(c1)c1ccnc2c(C#N)cnn12)O"}, {"compound_id": 3440196, "pref_name": "TRIFLUMURON-S-METHOMYL", "inchikey": "IPBSBRWLSVNLFJ-RPPGKUMJSA-N", "inchi": "InChI=1S/C20H18ClF3N4O5S2/c1-12(34-3)26-33-19(31)27(2)35-28(13-8-10-14(11-9-13)32-20(22,23)24)18(30)25-17(29)15-6-4-5-7-16(15)21/h4-11H,1-3H3,(H,25,29,30)/b26-12+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1ccccc1Cl)c2ccc(OC(F)(F)F)cc2)\\C"}, {"compound_id": 3218754, "pref_name": "UREA, N,N''-1,6-HEXANEDIYLBIS[N'-(PHENYLMETHYL)-", "inchikey": "KTVATEBHFLZLCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N4O2/c27-21(25-17-19-11-5-3-6-12-19)23-15-9-1-2-10-16-24-22(28)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25,27)(H2,24,26,28)", "smiles": "O=C(NCCCCCCNC(=O)NCc1ccccc1)NCc1ccccc1"}, {"compound_id": 3235362, "pref_name": "13H-DIBENZO[A,H]FLUORENE", "inchikey": "NKSFFULBNKIAOF-UHFFFAOYSA-N", "inchi": "InChI=1/C21H14/c1-2-7-16-12-20-17(11-15(16)6-1)13-21-18-8-4-3-5-14(18)9-10-19(20)21/h1-12H,13H2", "smiles": "C=1C=CC=2C=C3C(=CC2C1)C=4C=CC5=CC=CC=C5C4C3"}, {"compound_id": 2126957, "pref_name": "IBUDILAST", "inchikey": "ZJVFLBOZORBYFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3", "smiles": "CC(C)C(=O)c1c(C(C)C)nn2ccccc12"}, {"compound_id": 2126536, "pref_name": "EDASALONEXENT", "inchikey": "JQLBBYLGWHUHRW-KUBAVDMBSA-N", "inchi": "InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)NCCNC(=O)c1ccccc1O"}, {"compound_id": 3216253, "pref_name": "REPAGLINIDE AROMATIC AMINE", "inchikey": "OSCVKZCOJUTUFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O4/c1-4-28-20-12-15(9-10-17(20)22(26)27)13-21(25)24-19(11-14(2)3)16-7-5-6-8-18(16)23/h5-10,12,14,19H,4,11,13,23H2,1-3H3,(H,24,25)(H,26,27)", "smiles": "CCOc1cc(ccc1C(=O)O)CC(=NC(CC(C)C)c1ccccc1N)O"}, {"compound_id": 3251310, "pref_name": "5,10-DIHYDROMIREX", "inchikey": "VQYXRLFNKBMIEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H2Cl10/c11-2-3(12)1-4(13)6(2,15)8(17)7(3,16)5(1,14)10(19,20)9(4,8)18/h1-2H", "smiles": "ClC1C2(Cl)C3C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl"}, {"compound_id": 3192872, "pref_name": "1-METHYLETHANE-1,2-DIYL MALEATE", "inchikey": "UWAPZLSSQZOFLR-JVLMNHKTSA-M", "inchi": "InChI=1/C11H12O8/c1-7(19-11(17)5-3-9(14)15)6-18-10(16)4-2-8(12)13/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)/p-1", "smiles": "O=C([O-])C=CC(=O)OC(C)COC(=O)C=CC(=O)O"}, {"compound_id": 3216523, "pref_name": "DIMADECTIN", "inchikey": "CMZOLQQGUABKKN-IIPLPPBSSA-N", "inchi": "InChI=1S/C37H56O10/c1-22(2)32-25(5)13-14-36(47-32)19-29-18-28(46-36)12-11-24(4)33(44-21-42-16-15-41-7)23(3)9-8-10-27-20-43-34-31(38)26(6)17-30(35(39)45-29)37(27,34)40/h8-11,17,22-23,25,28-34,38,40H,12-16,18-21H2,1-7H3/t23-,25-,28+,29-,30-,31+,32+,33-,34+,36+,37+/m0/s1", "smiles": "COCCOCO[C@H]1[C@@H](C)/C=CC=C/2CO[C@@H]3[C@H](O)C(=C[C@@H](C(=O)O[C@H]4C[C@@H](CC=C1C)O[C@@]5(CC[C@H](C)[C@H](O5)C(C)C)C4)[C@]23O)C"}, {"compound_id": 3240768, "pref_name": "2,6-DIFLUOROPHENYLACETIC ACID", "inchikey": "FUGDCKXBUZFEON-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)", "smiles": "O=C(O)CC=1C(F)=CC=CC1F"}, {"compound_id": 3252326, "pref_name": "TETRAKIS(2-BUTOXYETHYL) ORTHOSILICATE", "inchikey": "KWBZWRZCDGHBIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H52O8Si/c1-5-9-13-25-17-21-29-33(30-22-18-26-14-10-6-2,31-23-19-27-15-11-7-3)32-24-20-28-16-12-8-4/h5-24H2,1-4H3", "smiles": "O(CCO[Si](OCCOCCCC)(OCCOCCCC)OCCOCCCC)CCCC"}, {"compound_id": 3217429, "pref_name": "CYCLODODECANE, METHOXY-", "inchikey": "WDSOYUINLRIGNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-14-13-11-9-7-5-3-2-4-6-8-10-12-13/h13H,2-12H2,1H3", "smiles": "COC1CCCCCCCCCCC1"}, {"compound_id": 3443357, "pref_name": "2-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)-N-(5-3-NITROPHENYL-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "XBYSDZRQGALXBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N5O5S2/c19-9(5-8-10(20)15-13(21)24-8)14-12-17-16-11(25-12)6-2-1-3-7(4-6)18(22)23/h1-4,8H,5H2,(H,14,17,19)(H,15,20,21)", "smiles": "[O-][N+](=O)c1cccc(c1)c2nnc(NC(=O)CC3SC(=O)NC3=O)s2"}, {"compound_id": 3212621, "pref_name": "MONENSIN", "inchikey": "GAOZTHIDHYLHMS-KEOBGNEYSA-N", "inchi": "InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1", "smiles": "CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C"}, {"compound_id": 3239263, "pref_name": "CHOLEST-5-ENE-3\u00df-THIOL", "inchikey": "QGVQZRDQPDLHHV-DPAQBDIFSA-N", "inchi": "InChI=1/C27H46S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3", "smiles": "SC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1"}, {"compound_id": 3206510, "pref_name": "D-GALACTONO-1,5-LACTONE", "inchikey": "PHOQVHQSTUBQQK-MGCNEYSASA-N", "inchi": "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1", "smiles": "O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3456251, "pref_name": "6-TERT-BUTYL-2-(METHYLAMINO)-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "IXEGDBGJNNDZCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3/c1-15(2,3)8-5-6-10-9(7-8)12(18)11(13(16)19)14(17-4)20-10/h5-7,17H,1-4H3,(H2,16,19)", "smiles": "CNC1=C(C(=O)N)C(=O)c2cc(ccc2O1)C(C)(C)C"}, {"compound_id": 3233900, "pref_name": "DANITRACEN", "inchikey": "HLBRHTFSMMEHPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO/c1-21-12-10-14(11-13-21)19-15-6-2-4-8-17(15)20(22)18-9-5-3-7-16(18)19/h2-9,20,22H,10-13H2,1H3", "smiles": "CN1CCC(CC1)=C2c3ccccc3C(O)c4ccccc24"}, {"compound_id": 3251206, "pref_name": "3-CHLOROANILINE", "inchikey": "PNPCRKVUWYDDST-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2", "smiles": "Nc1cccc(Cl)c1"}, {"compound_id": 3255498, "pref_name": "1-PYRROLIDINEPROPIONIC ACID, ETHYL ESTER", "inchikey": "MVPICKVDHDWCJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2/c1-2-12-9(11)5-8-10-6-3-4-7-10/h2-8H2,1H3", "smiles": "CCOC(=O)CCN1CCCC1"}, {"compound_id": 3242184, "pref_name": "1,4-BIS(BROMOMETHYL)BENZENE", "inchikey": "RBZMSGOBSOCYHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Br2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6H2", "smiles": "BrCc1ccc(CBr)cc1"}, {"compound_id": 3238288, "pref_name": "TETRASODIUM 3-[(4-ETHOXY-3-SULPHONATOPHENYL)AZO]-4-HYDROXY-7-[[[[5-HYDROXY-7-SULPHONATO-6-[(4-SULPHONATOPHENYL)AZO]-2-NAPHTHYL]AMINO]CARBONYL]AMINO]NAPHTHALENE-2-SULPHONATE", "inchikey": "OZALKPHYLATCHI-UHFFFAOYSA-J", "inchi": "InChI=1/C35H28N6O16S4.4Na/c1-2-57-27-12-7-23(17-28(27)59(48,49)50)39-41-32-30(61(54,55)56)16-19-14-22(6-11-26(19)34(32)43)37-35(44)36-21-5-10-25-18(13-21)15-29(60(51,52)53)31(33(25)42)40-38-20-3-8-24(9-4-20)58(45,46)47;;;;/h3-17,42-43H,2H2,1H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=C(OCC)C(=C6)S(=O)(=O)[O-])C5O)S(=O)(=O)[O-]"}, {"compound_id": 3429586, "pref_name": "(2E)-1-(4-CHLOROPHENYL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "KGKFNDADSPFRCJ-NYYWCZLTSA-N", "inchi": "InChI=1S/C16H13ClO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(Cl)cc2)cc1"}, {"compound_id": 3234007, "pref_name": "BENZENAMINE, N-(2-CHLOROETHYL)-4-[(2-CHLORO-4-NITROPHENYL)AZO]-N-METHYL-", "inchikey": "MDNMLKKHFHYRGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl2N4O2/c1-20(9-8-16)12-4-2-11(3-5-12)18-19-15-7-6-13(21(22)23)10-14(15)17/h2-7,10H,8-9H2,1H3/b19-18+", "smiles": "CN(CCCl)c1ccc(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3215539, "pref_name": "6-AMINOPENICILLANIC ACID", "inchikey": "NGHVIOIJCVXTGV-ALEPSDHESA-N", "inchi": "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O"}, {"compound_id": 3223748, "pref_name": "2-CHLORO-3-(DIETHYLAMINO)-N,N-DIETHYL-2-BUTENAMIDE", "inchikey": "DNCOGDDZCWZLQX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23ClN2O/c1-6-14(7-2)10(5)11(13)12(16)15(8-3)9-4/h6-9H2,1-5H3", "smiles": "O=C(C(Cl)=C(N(CC)CC)C)N(CC)CC"}, {"compound_id": 3198848, "pref_name": "CIS-9-TRICOSENE", "inchikey": "SQZFVNSRRPRBQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10/c1-2-6-4-3-5-6/h2,6H,1,3-5H2", "smiles": "C=CC1CCC1"}, {"compound_id": 3230912, "pref_name": "3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDENYL PROPANOATE.", "inchikey": "BALAUIYKESNHDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h5-6,8-11,13H,2-4,7H2,1H3", "smiles": "CCC(=O)OC1C=CC2C3CCC(C3)C12"}, {"compound_id": 3444128, "pref_name": "2-(4-ACETYLPHENYLCARBAMOYL)BENZOIC ACID", "inchikey": "GASBNSDQMPFNPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO4/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(20)21/h2-9H,1H3,(H,17,19)(H,20,21)", "smiles": "CC(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1"}, {"compound_id": 3244872, "pref_name": "PHENYLPARABEN", "inchikey": "GJLNWLVPAHNBQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9,14H", "smiles": "Oc1ccc(cc1)C(=O)Oc2ccccc2"}, {"compound_id": 3433298, "pref_name": "(E)-3-BENZYL-5-(2,4,6-TRIMETHOXYBENZYLIDENE)FURAN-2(5H)-ONE", "inchikey": "OUESSEYPPPXHNS-GZTJUZNOSA-N", "inchi": "InChI=1S/C21H20O5/c1-23-16-12-19(24-2)18(20(13-16)25-3)11-17-10-15(21(22)26-17)9-14-7-5-4-6-8-14/h4-8,10-13H,9H2,1-3H3/b17-11+", "smiles": "COc1cc(OC)c(\\C=C/2\\OC(=O)C(=C2)Cc3ccccc3)c(OC)c1"}, {"compound_id": 3193289, "pref_name": "HYDROXYMETHYLBILANE", "inchikey": "WDFJYRZCZIUBPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)", "smiles": "OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O"}, {"compound_id": 3234331, "pref_name": "ETHYL 2,3-DIBROMOBUTYRATE", "inchikey": "YPZLAXFGOUPECS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10Br2O2/c1-3-10-6(9)5(8)4(2)7/h4-5H,3H2,1-2H3", "smiles": "O=C(OCC)C(Br)C(Br)C"}, {"compound_id": 3200219, "pref_name": "LACTALFATE", "inchikey": "GUBGYTABKSRVRQ-YYGGOMHCSA-N", "inchi": "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12?/m1/s1", "smiles": "OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3460455, "pref_name": "N-(6-((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)PYRIDIN-3-YL)CINNAMAMIDE", "inchikey": "UVCXLGMGVLIWFT-YRNVUSSQSA-N", "inchi": "InChI=1S/C24H18N2O4/c1-16-13-24(28)30-21-14-19(9-10-20(16)21)29-23-12-8-18(15-25-23)26-22(27)11-7-17-5-3-2-4-6-17/h2-15H,1H3,(H,26,27)/b11-7+", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)\\C=C\\c4ccccc4)cn3)ccc12"}, {"compound_id": 3226950, "pref_name": "DIPENTYL GLUTARATE", "inchikey": "MSICJOVDFUZPDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O4/c1-3-5-7-12-18-14(16)10-9-11-15(17)19-13-8-6-4-2/h3-13H2,1-2H3", "smiles": "CCCCCOC(=O)CCCC(=O)OCCCCC"}, {"compound_id": 3239816, "pref_name": "4-(1-METHYLPROPYL)-2-(1-PHENYLETHYL)PHENOL", "inchikey": "QJNBIFRUSFIANU-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22O/c1-4-13(2)16-10-11-18(19)17(12-16)14(3)15-8-6-5-7-9-15/h5-14,19H,4H2,1-3H3", "smiles": "OC1=CC=C(C=C1C(C=2C=CC=CC2)C)C(C)CC"}, {"compound_id": 3247259, "pref_name": "2-FLUORO-5-IODOTOLUENE", "inchikey": "DYQIYXDSKUUZRI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FI/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3", "smiles": "FC1=CC=C(I)C=C1C"}, {"compound_id": 3226153, "pref_name": "PYRAZINE, 2-ETHOXY-5-METHYL-", "inchikey": "MGDMTRSONRZXOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O/c1-3-10-7-5-8-6(2)4-9-7/h4-5H,3H2,1-2H3", "smiles": "CCOc1cnc(C)cn1"}, {"compound_id": 3441066, "pref_name": "HEXAMETHYLENE 1,6-BIS-IMADACLOPRID", "inchikey": "RYYRNTOJTBSRIT-UEUMJKGWSA-N", "inchi": "InChI=1S/C24H30Cl2N10O4/c25-21-7-5-19(15-27-21)17-33-13-11-31(23(33)29-35(37)38)9-3-1-2-4-10-32-12-14-34(24(32)30-36(39)40)18-20-6-8-22(26)28-16-20/h5-8,15-16H,1-4,9-14,17-18H2/b29-23-,30-24+", "smiles": "[O-][N+](=O)\\N=C/1\\N(CCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3249258, "pref_name": "OCTADECYLAMMONIUM ACETATE", "inchikey": "UPHWVVKYDQHTCF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H39N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2(3)4/h2-19H2,1H3;1H3,(H,3,4)", "smiles": "CCCCCCCCCCCCCCCCCC[NH3+].CC(=O)[O-]"}, {"compound_id": 3232278, "pref_name": "1-(2,6-DICHLOROPHENYL)-3-ISOPROPYLUREA", "inchikey": "VMPFTLYFFVBBES-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12Cl2N2O/c1-6(2)13-10(15)14-9-7(11)4-3-5-8(9)12/h3-6H,1-2H3,(H2,13,14,15)", "smiles": "O=C(NC=1C(Cl)=CC=CC1Cl)NC(C)C"}, {"compound_id": 3230357, "pref_name": "ZINC DIFORMATE", "inchikey": "XOBMCBQSUCOAOC-UHFFFAOYSA-L", "inchi": "InChI=1/2CH2O2.Zn/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2", "smiles": "[Zn+2].[O-]C=O.[O-]C=O"}, {"compound_id": 3230216, "pref_name": "AMIPHENAZOLE", "inchikey": "UPOYFZYFGWBUKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3S/c10-8-7(13-9(11)12-8)6-4-2-1-3-5-6/h1-5H,10H2,(H2,11,12)", "smiles": "Nc1nc(N)c(s1)-c1ccccc1"}, {"compound_id": 3260455, "pref_name": "DIOBUTIL", "inchikey": "AKPGOBAFPMFHET-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12I2O3/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,14H,2-4H2,1H3", "smiles": "CCCCOC(=O)c1cc(I)c(O)c(I)c1"}, {"compound_id": 3460260, "pref_name": "5-(2-(4-(NAPHTHALEN-1-YL)PIPERAZIN-1-YL)ETHYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "OTPPYWCIUOIPCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N4/c1-2-6-20-19(4-1)5-3-7-23(20)27-14-12-26(13-15-27)11-10-18-8-9-21-22(16-18)25-17-24-21/h1-9,16-17H,10-15H2,(H,24,25)", "smiles": "C(Cc1ccc2[nH]cnc2c1)N3CCN(CC3)c4cccc5ccccc45"}, {"compound_id": 3242952, "pref_name": "PROPANAMIDE, N-[2-AMINO-3-NITRO-5-(TRIFLUOROMETHYL)PHENYL]-2,2,3,3-TETRAFLUORO-", "inchikey": "YUANPWFOQAEKNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6F7N3O3/c11-7(12)9(13,14)8(21)19-4-1-3(10(15,16)17)2-5(6(4)18)20(22)23/h1-2,7H,18H2,(H,19,21)", "smiles": "NC1=C(NC(=O)C(F)(F)C(F)F)C=C(C=C1[N+]([O-])=O)C(F)(F)F"}, {"compound_id": 3452180, "pref_name": "4-[4-(3-PHENYL-ACRYLOYL)-PHENYLAMINO]-CHROMEN-2-ONE", "inchikey": "DSEZWXVJJKPTIH-XNTDXEJSSA-N", "inchi": "InChI=1S/C24H17NO3/c26-22(15-10-17-6-2-1-3-7-17)18-11-13-19(14-12-18)25-21-16-24(27)28-23-9-5-4-8-20(21)23/h1-16,25H/b15-10+", "smiles": "O=C(\\C=C\\c1ccccc1)c2ccc(NC3=CC(=O)Oc4ccccc34)cc2"}, {"compound_id": 3440926, "pref_name": "DICLOCYMET", "inchikey": "YEJGPFZQLRMXOI-PKEIRNPWSA-N", "inchi": "InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12?/m1/s1", "smiles": "C[C@@H](NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl"}, {"compound_id": 3215868, "pref_name": "47-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-PENTADECAOXAHEPTATETRACONTYL TETRADECANOATE", "inchikey": "ABRCRGUEUQMNKD-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCC"}, {"compound_id": 3239987, "pref_name": "ACETIC ACID, MERCAPTO-, 2,2-BIS[[(MERCAPTOACETYL)OXY]METHYL]-1,3-PROPANEDIYL ESTER", "inchikey": "RUDUCNPHDIMQCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O8S4/c14-9(1-22)18-5-13(6-19-10(15)2-23,7-20-11(16)3-24)8-21-12(17)4-25/h22-25H,1-8H2", "smiles": "SCC(=O)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS"}, {"compound_id": 3451128, "pref_name": "(E)-2-(3-METHOXYSTYRYL)-4H-CHROMEN-4-ONE", "inchikey": "JCKVPKCDIHLNJA-MDZDMXLPSA-N", "inchi": "InChI=1S/C18H14O3/c1-20-14-6-4-5-13(11-14)9-10-15-12-17(19)16-7-2-3-8-18(16)21-15/h2-12H,1H3/b10-9+", "smiles": "COc1cccc(\\C=C\\C2=CC(=O)c3ccccc3O2)c1"}, {"compound_id": 3224480, "pref_name": "8-METHYL-2,3,4,7-TETRACHLORODIBENZOFURAN", "inchikey": "SNFRJJZYMXMFRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl4O/c1-5-2-6-7-3-9(15)11(16)12(17)13(7)18-10(6)4-8(5)14/h2-4H,1H3", "smiles": "Cc1cc2c(cc1Cl)oc1c(Cl)c(Cl)c(Cl)cc21"}, {"compound_id": 3451289, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(6-CYANOBENZO[D]THIAZOL-2-YL)ACETAMIDE", "inchikey": "XKMMRMCFRLUVIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H39N9OS/c1-20-11-21(2)17-41(16-20)31-38-30(39-32(40-31)42-18-22(3)12-23(4)19-42)25-6-8-26(9-7-25)35-15-29(43)37-33-36-27-10-5-24(14-34)13-28(27)44-33/h5-10,13,20-23,35H,11-12,15-19H2,1-4H3,(H,36,37,43)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4nc5ccc(cc5s4)C#N)cc3)N6CC(C)CC(C)C6"}, {"compound_id": 3460015, "pref_name": "(2Z,4Z)-8-METHYL-N-(2-MORPHOLINOETHYL)-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "KBANBZCIPYWWSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5OS/c1-13-2-3-16-14(10-13)11-15-12-20-22-18(25-17(15)21-16)19-4-5-23-6-8-24-9-7-23/h2-3,10-12H,4-9H2,1H3,(H,19,22)", "smiles": "Cc1ccc2nc3SC(=NN=Cc3cc2c1)NCCN4CCOCC4"}, {"compound_id": 3213669, "pref_name": "1,3-DICHLOROBUTANE", "inchikey": "QBGVARBIQGHVKR-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Cl2/c1-4(6)2-3-5/h4H,2-3H2,1H3", "smiles": "ClCCC(Cl)C"}, {"compound_id": 3241114, "pref_name": "PECTIN", "inchikey": "AEMOLEFTQBMNLQ-DTEWXJGMSA-N", "inchi": "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1", "smiles": "O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3233269, "pref_name": "ZOTEPINE -OXIDE", "inchikey": "GPQLECKPRFIPAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNO2S/c1-20(2)9-10-22-16-11-13-5-3-4-6-17(13)23(21)18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3", "smiles": "CN(C)CCOC1=Cc2ccccc2S(=O)c2ccc(cc12)Cl"}, {"compound_id": 3456270, "pref_name": "O,O-DIETHYL O-PHENETHYL PHOSPHOROTHIOATE", "inchikey": "SARVPLAHWQUYGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19O3PS/c1-3-13-16(17,14-4-2)15-11-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3", "smiles": "CCOP(=S)(OCC)OCCc1ccccc1"}, {"compound_id": 3452785, "pref_name": "(Z)-(1-(4-AZIDOPHENYL)BUT-1-ENE-1,2-DIYL)DIBENZENE", "inchikey": "LVAHWVNKUBJEMX-DQRAZIAOSA-N", "inchi": "InChI=1S/C22H19N3/c1-2-21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)19-13-15-20(16-14-19)24-25-23/h3-16H,2H2,1H3/b22-21-", "smiles": "CC\\C(=C(/c1ccccc1)\\c2ccc(cc2)N=[N+]=[N-])\\c3ccccc3"}, {"compound_id": 3444504, "pref_name": "3-(3,4-DIHYDROXYPHENYL)-N-(5-(N-(4-FLUOROPHENYL)SULFAMOYL)NAPHTHALEN-1-YL)ACRYLAMIDE", "inchikey": "YSOHREBDEQJYKA-RIYZIHGNSA-N", "inchi": "InChI=1S/C25H19FN2O5S/c26-17-9-11-18(12-10-17)28-34(32,33)24-6-2-3-19-20(24)4-1-5-21(19)27-25(31)14-8-16-7-13-22(29)23(30)15-16/h1-15,28-30H,(H,27,31)/b14-8+", "smiles": "Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4ccc(F)cc4)cc1O"}, {"compound_id": 3243793, "pref_name": "2,4-DIAMINO-6-HYDROXYPYRIMIDINE", "inchikey": "SWELIMKTDYHAOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)", "smiles": "Oc1cc(N)[nH]c(=N)n1"}, {"compound_id": 3213200, "pref_name": "(2-(1,3-DIOXOLAN-2-YL)ETHYL)TRIPHENYLPHOSPHONIUM", "inchikey": "JQBZKUAKVQWPBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24O2P/c1-4-10-20(11-5-1)26(21-12-6-2-7-13-21,22-14-8-3-9-15-22)19-16-23-24-17-18-25-23/h1-15,23H,16-19H2/q+1", "smiles": "C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCCO1"}, {"compound_id": 3226868, "pref_name": "C12 ALCOHOL, 2 EO, 4 PO", "inchikey": "COPYASYDZRUXBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O7/c1-6-7-8-9-10-11-12-13-14-15-17-31-21-25(2)33-23-27(4)35-24-28(5)34-22-26(3)32-20-19-30-18-16-29/h25-29H,6-24H2,1-5H3", "smiles": "CCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCCOCCO)C)C"}, {"compound_id": 3455523, "pref_name": "3-((5-(PYRIDIN-3-YL)-2H-PYRROL-4(3H)-YLIDENE)METHYL)PHENOL", "inchikey": "VXKOURYRIYRWJB-UKTHLTGXSA-N", "inchi": "InChI=1S/C16H14N2O/c19-15-5-1-3-12(10-15)9-13-6-8-18-16(13)14-4-2-7-17-11-14/h1-5,7,9-11,19H,6,8H2/b13-9+", "smiles": "Oc1cccc(\\C=C\\2/CCN=C2c3cccnc3)c1"}, {"compound_id": 3227346, "pref_name": "3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDENYL FORMATE.", "inchikey": "DNJXQUGTFJIYHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c12-6-13-10-4-3-9-7-1-2-8(5-7)11(9)10/h3-4,6-11H,1-2,5H2", "smiles": "O=COC1C=CC2C3CCC(C3)C12"}, {"compound_id": 3200169, "pref_name": "MYRTENYL-3-METHYLBUTYRATE", "inchikey": "TVGPYTOYKLZBPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-10(2)7-14(16)17-9-11-5-6-12-8-13(11)15(12,3)4/h5,10,12-13H,6-9H2,1-4H3", "smiles": "CC(C)CC(=O)OCC1=CCC2CC1C2(C)C"}, {"compound_id": 3222162, "pref_name": "TETRASULFIDE, BIS[(DIMETHYLAMINO)THIOXOMETHYL]", "inchikey": "VHSBTBDMKDUVKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2S6/c1-7(2)5(9)11-13-14-12-6(10)8(3)4/h1-4H3", "smiles": "CN(C)C(=S)SSSSC(=S)N(C)C"}, {"compound_id": 3449430, "pref_name": "2-(4-(3-NITROPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "SPPVMUZAHPHXGG-LICLKQGHSA-N", "inchi": "InChI=1S/C16H16N2O5/c1-2-22-17-10-11-21-14-6-8-15(9-7-14)23-16-5-3-4-13(12-16)18(19)20/h3-10,12H,2,11H2,1H3/b17-10+", "smiles": "CCO\\N=C\\COc1ccc(Oc2cccc(c2)[N+](=O)[O-])cc1"}, {"compound_id": 3432703, "pref_name": "3-(2-CHLORO-7-METHYLQUINOLIN-3-YL)-1-(THIOPHEN-3-YL)PROP-2-EN-1-ONE ", "inchikey": "ZDGJHNFTMQRPSK-SNAWJCMRSA-N", "inchi": "InChI=1S/C17H12ClNOS/c1-11-2-3-12-9-13(17(18)19-15(12)8-11)4-5-16(20)14-6-7-21-10-14/h2-10H,1H3/b5-4+", "smiles": "Cc1ccc2cc(\\C=C\\C(=O)c3ccsc3)c(Cl)nc2c1"}, {"compound_id": 3261367, "pref_name": "1-(1-ETHOXYETHOXY)PROPANE", "inchikey": "XKPTXCDASJWOLK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O2/c1-4-6-9-7(3)8-5-2/h7H,4-6H2,1-3H3", "smiles": "O(CC)C(OCCC)C"}, {"compound_id": 3233386, "pref_name": "5-CHLORO-2-(TRICHLOROMETHYL)-1H-BENZIMIDAZOLE", "inchikey": "SIZGSKQSWJIWFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl4N2/c9-4-1-2-5-6(3-4)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)", "smiles": "Clc1cc2c(cc1)nc([nH]2)C(Cl)(Cl)Cl"}, {"compound_id": 3245681, "pref_name": "2-PROPANOL, 1,1'-(METHYLIMINO)BIS-", "inchikey": "XKQMKMVTDKYWOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO2/c1-6(9)4-8(3)5-7(2)10/h6-7,9-10H,4-5H2,1-3H3", "smiles": "CC(O)CN(C)CC(C)O"}, {"compound_id": 3232584, "pref_name": "DICHLOROPHEN", "inchikey": "MDNWOSOZYLHTCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2", "smiles": "Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O"}, {"compound_id": 3192915, "pref_name": "1,3-BENZENEDIOL, 4-OCTYL-", "inchikey": "JPUHXNRAGDKQRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-12-9-10-13(15)11-14(12)16/h9-11,15-16H,2-8H2,1H3", "smiles": "CCCCCCCCc1ccc(O)cc1O"}, {"compound_id": 3439253, "pref_name": "(Z)-3-(5-CHLOROPYRIDIN-2-YLIMINO)INDOLIN-2-ONE", "inchikey": "IIWOBBXIACKXIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN3O/c14-8-5-6-11(15-7-8)17-12-9-3-1-2-4-10(9)16-13(12)18/h1-7H,(H,15,16,17,18)", "smiles": "Clc1ccc(\\N=C\\2/C(=O)Nc3ccccc23)nc1"}, {"compound_id": 3428578, "pref_name": "2-(4-HYDROXYPHENYL)-3-PHENYLPROPANENITRILE ", "inchikey": "CYKYPQYDZNFUAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c16-11-14(10-12-4-2-1-3-5-12)13-6-8-15(17)9-7-13/h1-9,14,17H,10H2", "smiles": "Oc1ccc(cc1)C(Cc2ccccc2)C#N"}, {"compound_id": 3217664, "pref_name": "3-(DIETHYLAMINO)-4-METHOXYBENZENESULPHONAMIDE MONOHYDROCHLORIDE", "inchikey": "YRJVOPYVEWGELK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18N2O3S.ClH/c1-4-13(5-2)10-8-9(17(12,14)15)6-7-11(10)16-3;/h6-8H,4-5H2,1-3H3,(H2,12,14,15);1H", "smiles": "Cl.O=S(=O)(N)C1=CC=C(OC)C(=C1)N(CC)CC"}, {"compound_id": 3224640, "pref_name": "OCTANE-3,5-DIONE", "inchikey": "PJEPOHXMGDEIMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-5-8(10)6-7(9)4-2/h3-6H2,1-2H3", "smiles": "CCCC(=O)CC(=O)CC"}, {"compound_id": 3234378, "pref_name": "PERFLUOROBUTYLSULPHONAMIDE", "inchikey": "FUVKFLJWBHVMHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2F9NO2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H2,14,15,16)", "smiles": "FC(F)(C(F)(F)C(F)(F)F)C(F)(F)S(=O)(N)=O"}, {"compound_id": 3427016, "pref_name": "1-DODECYL-1H-IMIDAZOLE ", "inchikey": "JMTFLSQHQSFNTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28N2/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17/h12,14-15H,2-11,13H2,1H3", "smiles": "CCCCCCCCCCCCn1ccnc1"}, {"compound_id": 3231257, "pref_name": "PHENYLACETYLGLYCINE METHYL ESTER", "inchikey": "VISLHUSQBAQEBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-15-11(14)8-12-10(13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)", "smiles": "COC(=O)CNC(=O)Cc1ccccc1"}, {"compound_id": 3216483, "pref_name": "ETHYL CIS-4-[(2-AMINO-4-CHLOROPHENYL)AMINO]-3-HYDROXYPIPERIDINE-1-CARBOXYLATE", "inchikey": "CIUXTSYPIIGKAD-OLZOCXBDSA-N", "inchi": "InChI=1/C14H20ClN3O3/c1-2-21-14(20)18-6-5-12(13(19)8-18)17-11-4-3-9(15)7-10(11)16/h3-4,7,12-13,17,19H,2,5-6,8,16H2,1H3", "smiles": "O=C(OCC)N1CCC(NC2=CC=C(Cl)C=C2N)C(O)C1"}, {"compound_id": 3444985, "pref_name": "1-(5-METHYLFURAN-2-YL)-3-(2,3,4-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "UQZTUNDZMJNAQG-SOFGYWHQSA-N", "inchi": "InChI=1S/C17H18O5/c1-11-5-9-14(22-11)13(18)8-6-12-7-10-15(19-2)17(21-4)16(12)20-3/h5-10H,1-4H3/b8-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2oc(C)cc2)c(OC)c1OC"}, {"compound_id": 3452700, "pref_name": "2-[4-(1-BENZYL-5-NITRO-2-OXO-1,2-DIHYDRO-INDOL-3-YLIDENEAMINO)-2-METHYL-PHENYL]-5-CHLORO-ISOINDOLE-1,3-DIONE", "inchikey": "JUCDSNDBHRJRCY-MXNGAVTRSA-N", "inchi": "InChI=1S/C30H19ClN4O5/c1-17-13-20(8-11-25(17)34-28(36)22-10-7-19(31)14-23(22)29(34)37)32-27-24-15-21(35(39)40)9-12-26(24)33(30(27)38)16-18-5-3-2-4-6-18/h2-15H,16H2,1H3/b32-27-", "smiles": "Cc1cc(ccc1N2C(=O)c3ccc(Cl)cc3C2=O)\\N=C\\4/C(=O)N(Cc5ccccc5)c6ccc(cc46)[N+](=O)[O-]"}, {"compound_id": 3253469, "pref_name": "3-(2,6-DIBROMOPHENOXY)-2-HYDROXYPROPYL ACRYLATE", "inchikey": "BUYKKZZZSXNLOF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12Br2O4/c1-2-11(16)17-6-8(15)7-18-12-9(13)4-3-5-10(12)14/h2-5,8,15H,1,6-7H2", "smiles": "O=C(OCC(O)COC=1C(Br)=CC=CC1Br)C=C"}, {"compound_id": 3254338, "pref_name": "OCTAFLUOROADIPAMIDE", "inchikey": "SVURUIRNGAQISR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4F8N2O2/c7-3(8,1(15)17)5(11,12)6(13,14)4(9,10)2(16)18/h(H2,15,17)(H2,16,18)", "smiles": "NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(N)=O"}, {"compound_id": 3223361, "pref_name": "2-METHYL-1,4-BENZENEDIAMINE", "inchikey": "OBCSAIDCZQSFQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2.2ClH/c1-5-4-6(8)2-3-7(5)9;;/h2-4H,8-9H2,1H3;2*1H", "smiles": "[H+].[H+].[Cl-].[Cl-].Cc1cc(N)ccc1N"}, {"compound_id": 3438658, "pref_name": "4-PHENYL-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE", "inchikey": "IWWIOPXZKWLWDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NOS/c18-15-11-17-14-9-5-4-6-12(14)10-16(15)13-7-2-1-3-8-13/h1-9H,10-11H2", "smiles": "S=C1COc2ccccc2CN1c3ccccc3"}, {"compound_id": 2318761, "pref_name": "APLINDORE FUMARATE", "inchikey": "GELJVTSEGKGLDF-QDSMGTAFSA-N", "inchi": "InChI=1S/C18H18N2O3.C4H4O4/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12;5-3(6)1-2-4(7)8/h1-7,13,19H,8-11H2,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1", "smiles": "O=C(O)/C=C/C(=O)O.O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CO3)N1"}, {"compound_id": 3245579, "pref_name": "4-CHLORO-2-FLUORO-5-NITROTOLUENE", "inchikey": "SJDPAVRCQNFVDM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5ClFNO2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,1H3", "smiles": "O=[N+]([O-])C1=CC(=C(F)C=C1Cl)C"}, {"compound_id": 3211089, "pref_name": "1-[(2,2,6-TRIMETHYLCYCLOHEXYL)OXY]PENTAN-2-OL", "inchikey": "MVJUTJROMROTCV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-5-7-12(15)10-16-13-11(2)8-6-9-14(13,3)4/h11-13,15H,5-10H2,1-4H3", "smiles": "OC(COC1C(C)CCCC1(C)C)CCC"}, {"compound_id": 3221665, "pref_name": "1-[1-(P-TOLYL)ETHYL] HYDROGEN CAMPHORATE", "inchikey": "KRWZVKRKTWCYPR-UHFFFAOYSA-N", "inchi": "InChI=1/C19H26O4/c1-12-6-8-14(9-7-12)13(2)23-17(22)19(5)11-10-15(16(20)21)18(19,3)4/h6-9,13,15H,10-11H2,1-5H3,(H,20,21)", "smiles": "O=C(O)C1CCC(C(=O)OC(C2=CC=C(C=C2)C)C)(C)C1(C)C"}, {"compound_id": 3213863, "pref_name": "2,4,6-TRIISOPROPYLPHENOL", "inchikey": "HVFKKINZIWVNQG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-9(2)12-7-13(10(3)4)15(16)14(8-12)11(5)6/h7-11,16H,1-6H3", "smiles": "OC=1C(=CC(=CC1C(C)C)C(C)C)C(C)C"}, {"compound_id": 3209085, "pref_name": "4-AMINO-6-[[4-[[[4-[(2,4-DIHYDROXYPHENYL)AZO]PHENYL]AMINO]SULPHONYL]PHENYL]AZO]-5-HYDROXY-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, POTASSIUM SALT", "inchikey": "SJWJMOQXXKLIHK-QKUMLGGISA-N", "inchi": "InChI=1S/C34H25N9O13S3/c35-31-30-18(15-28(58(51,52)53)32(31)40-37-20-5-9-23(10-6-20)43(47)48)16-29(59(54,55)56)33(34(30)46)41-38-21-7-12-25(13-8-21)57(49,50)42-22-3-1-19(2-4-22)36-39-26-14-11-24(44)17-27(26)45/h1-16,26,33,42H,17,35H2,(H,51,52,53)(H,54,55,56)/b39-36+,40-37?,41-38+", "smiles": "[K+].[K+].Nc1c(N=Nc2ccc(cc2)[N+]([O-])=O)c(cc3C=C(C(=N/Nc4ccc(cc4)[S](=O)(=O)Nc5ccc(NN=C/6C=CC(=O)C=C6O)cc5)C(=O)c13)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3446274, "pref_name": "3-(4-CHLOROPHENYL)-1-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE-2(4H)-YL)PHENYL)PROP-2-EN-1-ONE", "inchikey": "HEOZGTDBKOOIKJ-CXUHLZMHSA-N", "inchi": "InChI=1S/C26H20ClN3O3S/c1-17-26-25(22-5-3-4-6-24(22)34(32,33)29(26)2)28-30(17)21-14-10-19(11-15-21)23(31)16-9-18-7-12-20(27)13-8-18/h3-16H,1-2H3/b16-9+", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)C(=O)\\C=C\\c5ccc(Cl)cc5"}, {"compound_id": 3254720, "pref_name": "4-CHLOROBENZYL CHLORIDE", "inchikey": "JQZAEUFPPSRDOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2", "smiles": "ClCc1ccc(Cl)cc1"}, {"compound_id": 3452279, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-5,9A,11A-TRIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXYLICACID ADAMANTAN-2-YLAMIDE", "inchikey": "UNPRREQKKFGVRO-HZSCQEBQSA-N", "inchi": "InChI=1S/C30H44N2O2/c1-29-9-7-24-22(16-32(3)26-15-21(33)6-8-30(24,26)2)23(29)4-5-25(29)28(34)31-27-19-11-17-10-18(13-19)14-20(27)12-17/h15,17-20,22-25,27H,4-14,16H2,1-3H3,(H,31,34)/t17?,18?,19?,20?,22-,23-,24-,25+,27?,29-,30+/m0/s1", "smiles": "CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC4C5CC6CC(CC4C6)C5)[C@@]3(C)CC[C@@H]2[C@@]7(C)CCC(=O)C=C17"}, {"compound_id": 3447806, "pref_name": "5-[1-(2,5-DIHYDRO-1H-PYRROLYL)OCTYLYDENE]-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "RTUQJLWWIKYVAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO4/c1-4-5-6-7-8-11-14(19-12-9-10-13-19)15-16(20)22-18(2,3)23-17(15)21/h9-10H,4-8,11-13H2,1-3H3", "smiles": "CCCCCCCC(=C1C(=O)OC(C)(C)OC1=O)N2CC=CC2"}, {"compound_id": 3196127, "pref_name": "SIMAZINE", "inchikey": "ODCWYMIRDDJXKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)", "smiles": "c1(nc(nc(n1)Cl)NCC)NCC"}, {"compound_id": 3450767, "pref_name": "5-ACETYL-2-ISOPROPYL-4,6-DIMETHOXY-2,3-DIHYDROBEN-ZOFURAN", "inchikey": "ONHDBGOEPVCRJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O4/c1-8(2)11-6-10-12(19-11)7-13(17-4)14(9(3)16)15(10)18-5/h7-8,11H,6H2,1-5H3", "smiles": "COc1cc2OC(Cc2c(OC)c1C(=O)C)C(C)C"}, {"compound_id": 3436137, "pref_name": "1-(2-CHLOROPHENYL)-3-(2,4-DIFLUOROPHENYL)PROPANE-1,3-DIONE", "inchikey": "RBXCPPWASGZLTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClF2O2/c16-12-4-2-1-3-10(12)14(19)8-15(20)11-6-5-9(17)7-13(11)18/h1-7H,8H2", "smiles": "Fc1ccc(C(=O)CC(=O)c2ccccc2Cl)c(F)c1"}, {"compound_id": 3262023, "pref_name": "ISOAMYL DECANOATE", "inchikey": "XDOGFYDZGUDBQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3", "smiles": "CCCCCCCCCC(=O)OCCC(C)C"}, {"compound_id": 3455824, "pref_name": "(S)-4-((S)-SEC-BUTYL)-2-(2-ISOPROPYL-5-METHYL-PHENOXY)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "UYEMIAMWJKVBLG-VOXKTVDUSA-N", "inchi": "InChI=1S/C16H26NO2PS/c1-6-13(5)15-10-18-20(21,17-15)19-16-9-12(4)7-8-14(16)11(2)3/h7-9,11,13,15H,6,10H2,1-5H3,(H,17,21)/t13-,15+,20?/m0/s1", "smiles": "CC[C@H](C)[C@H]1COP(=S)(N1)Oc2cc(C)ccc2C(C)C"}, {"compound_id": 3207469, "pref_name": "PYRACLOSTROBIN", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3", "smiles": "c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl"}, {"compound_id": 3432094, "pref_name": "N-(4-CHLOROPHENYLCARBAMOTHIOYL)BENZAMIDE ", "inchikey": "IZEIGTLVMJBUQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2OS/c15-11-6-8-12(9-7-11)16-14(19)17-13(18)10-4-2-1-3-5-10/h1-9H,(H2,16,17,18,19)", "smiles": "Clc1ccc(NC(=S)NC(=O)c2ccccc2)cc1"}, {"compound_id": 3248348, "pref_name": "2-(4-ISOPROPYLCYCLOHEXYL)ETHANOL", "inchikey": "FTTYJFVOMWMPJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h9-12H,3-8H2,1-2H3", "smiles": 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"InChI=1S/C8H10O2S/c1-5-6(2)11-4-7(5)8(9)10-3/h4H,1-3H3", "smiles": "COC(=O)c1csc(C)c1C"}, {"compound_id": 3203914, "pref_name": "1-(2,2-DIMETHOXYETHOXY)BUTANE", "inchikey": "NKPXTNPNZFWDCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O3/c1-4-5-6-11-7-8(9-2)10-3/h8H,4-7H2,1-3H3", "smiles": "CCCCOCC(OC)OC"}, {"compound_id": 3236133, "pref_name": "1,2-DIBROMO-3,4,5,6-TETRAFLUOROBENZENE", "inchikey": "IPLUWQPTPKNBRD-UHFFFAOYSA-N", "inchi": "InChI=1/C6Br2F4/c7-1-2(8)4(10)6(12)5(11)3(1)9", "smiles": "FC=1C(F)=C(F)C(Br)=C(Br)C1F"}, {"compound_id": 3240776, "pref_name": "1-PIPERONYLPIPERAZINE", "inchikey": "NBOOZXVYXHATOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8-9H2", "smiles": "c1cc2c(cc1CN3CCNCC3)OCO2"}, {"compound_id": 3255598, "pref_name": "2,3-DICHLORO-P-DIOXANE", "inchikey": "ZOZUXFQYIYUIND-IMJSIDKUSA-N", "inchi": "InChI=1S/C4H6Cl2O2/c5-3-4(6)8-2-1-7-3/h3-4H,1-2H2/t3-,4-/m0/s1", "smiles": "Cl[C@H]1OCCO[C@@H]1Cl"}, {"compound_id": 3426624, "pref_name": "COMBRETASTATIN A4", "inchikey": "HVXBOLULGPECHP-WAYWQWQTSA-N", "inchi": "InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-", "smiles": "COc1ccc(\\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3243882, "pref_name": "1,4-BENZENEDICARBOXYLIC ACID, 2,2'-[1,4-PHENYLENEBIS[IMINO(1-ACETYL-2-OXO-2,1-ETHANEDIYL)-2,1-DIAZENEDIYL]]BIS-, 1,1',4,4'-TETRAMETHYL ESTER", "inchikey": "BZKXDIAAIOXKAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H32N6O12/c1-17(41)27(39-37-25-15-19(31(45)49-3)7-13-23(25)33(47)51-5)29(43)35-21-9-11-22(12-10-21)36-30(44)28(18(2)42)40-38-26-16-20(32(46)50-4)8-14-24(26)34(48)52-6/h7-16,27-28H,1-6H3,(H,35,43)(H,36,44)", "smiles": "COC(=O)c1ccc(C(=O)OC)c(c1)N=NC(C(C)=O)C(=O)Nc1ccc(NC(=O)C(N=Nc2cc(ccc2C(=O)OC)C(=O)OC)C(C)=O)cc1"}, {"compound_id": 3237258, "pref_name": "BIS(METHACRYLOYLOXYETHYL) HYDROGEN PHOSPHATE", "inchikey": "NXBXJOWBDCQIHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19O8P/c1-9(2)11(13)17-5-7-19-21(15,16)20-8-6-18-12(14)10(3)4/h1,3,5-8H2,2,4H3,(H,15,16)", "smiles": "CC(=C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C"}, {"compound_id": 3433465, "pref_name": "(1S,4S,5R,9R,13R)-N-CYCLOHEXYL-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADEC-10-ENE-5-CARBOXAMIDE", "inchikey": "JPPHYTIPNSKBRZ-YPTBUCPKSA-N", "inchi": "InChI=1S/C26H39NO/c1-18-16-26-15-12-21-24(2,22(26)11-10-19(18)17-26)13-7-14-25(21,3)23(28)27-20-8-5-4-6-9-20/h11,19-21H,1,4-10,12-17H2,2-3H3,(H,27,28)/t19?,21-,24+,25+,26+/m0/s1", "smiles": "C[C@]1(CCC[C@]2(C)[C@@H]1CC[C@@]34C[C@H](CC=C23)C(=C)C4)C(=O)NC5CCCCC5"}, {"compound_id": 3224234, "pref_name": "N-PIPERIDIN-4-YLBENZENE-1,2-DIAMINE", "inchikey": "FRPNIZFUGKDSSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3/c12-10-3-1-2-4-11(10)14-9-5-7-13-8-6-9/h1-4,9,13-14H,5-8,12H2", "smiles": "Nc1c(NC2CCNCC2)cccc1"}, {"compound_id": 3254798, "pref_name": "2-HYDRAZINO-D-2-IMIDAZOLINE HYDROBROMIDE", "inchikey": "WIPKZLIKOXLWCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N4/c4-7-3-5-1-2-6-3/h1-2,4H2,(H2,5,6,7)", "smiles": "[H+].[Br-].NNC1=NCCN1"}, {"compound_id": 3193357, "pref_name": "7-QUINOLINOL", "inchikey": "XCRPPAPDRUBKRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H", "smiles": "[O-]c1cc2[nH+]cccc2cc1"}, {"compound_id": 3195962, "pref_name": "PIRAZOLAC", "inchikey": "YAMFWQIVVMITPG-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12ClFN2O2/c18-12-3-1-11(2-4-12)15-10-21(20-16(15)9-17(22)23)14-7-5-13(19)6-8-14/h1-8,10H,9H2,(H,22,23)", "smiles": "O=C(O)CC1=NN(C=C1C=2C=CC(Cl)=CC2)C3=CC=C(F)C=C3"}, {"compound_id": 2124350, "pref_name": "IOPHENDYLATE", "inchikey": "LAYLQVBQIBQVLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-12-14-18(20)15-13-17/h12-16H,3-11H2,1-2H3", "smiles": "CCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1"}, {"compound_id": 2123812, "pref_name": "EMPAGLIFLOZIN", "inchikey": "OBWASQILIWPZMG-QZMOQZSNSA-N", "inchi": "InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1", "smiles": "OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3218987, "pref_name": "BROMODICHLOROACETONITRILE", "inchikey": "XDJVVCPVQOCPJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C2BrCl2N/c3-2(4,5)1-6", "smiles": "ClC(Cl)(Br)C#N"}, {"compound_id": 3246257, "pref_name": "TRACAZOLATE", "inchikey": "PCTRYMLLRKWXGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)", "smiles": "CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC"}, {"compound_id": 3456356, "pref_name": "2-(2-(4-METHYL-2-OXO-3-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL)PROPAN-2-YL)BENZO[D]THIAZOLE-5-CARBONITRILE", "inchikey": "IGORDXMJGBMLIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3OS/c1-14-13-25(20(26)19(14)16-7-5-4-6-8-16)22(2,3)21-24-17-11-15(12-23)9-10-18(17)27-21/h4-11H,13H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3cc(ccc3s2)C#N)c4ccccc4"}, {"compound_id": 3205975, "pref_name": "11\u0392-HYDROXYANDROSTERONE", "inchikey": "PIXFHVWJOVNKQK-PTXZMSDUSA-N", "inchi": "InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,17+,18-,19-/m0/s1", "smiles": "CC12CCC(CC1CCC3C2C(CC4(C3CCC4=O)C)O)O"}, {"compound_id": 3206503, "pref_name": "3-MORPHOLINOPROPANE-1,2-DIOL", "inchikey": "VZBNUEHCOOXOHR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO3/c9-6-7(10)5-8-1-3-11-4-2-8/h7,9-10H,1-6H2", "smiles": "OCC(O)CN1CCOCC1"}, {"compound_id": 3235948, "pref_name": "2-OCTENE, 8-METHOXY-2,6-DIMETHYL-", "inchikey": "QUGQATRJSUHGGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-10(2)6-5-7-11(3)8-9-12-4/h6,11H,5,7-9H2,1-4H3", "smiles": "COCCC(C)CCC=C(C)C"}, {"compound_id": 3222711, "pref_name": "M-BROMOCINNAMIC ACID", "inchikey": "YEMUSDCFQUBPAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+", "smiles": "OC(=O)/C=C/c1cc(Br)ccc1"}, {"compound_id": 3453863, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((DIMETHYLAMINO)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "VXRMLYWIQQIQOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N5O5S2/c1-19(2)8-9-5-6-25-12(9)26(21,22)18-14(20)17-13-15-10(23-3)7-11(16-13)24-4/h5-7H,8H2,1-4H3,(H2,15,16,17,18,20)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2CN(C)C)n1"}, {"compound_id": 3226284, "pref_name": "3-((4-HYDROXYPHENYL)AMINO)PROPANESULPHONIC ACID", "inchikey": "LIUOMZABQMKBFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO4S/c11-9-4-2-8(3-5-9)10-6-1-7-15(12,13)14/h2-5,10-11H,1,6-7H2,(H,12,13,14)", "smiles": "Oc1ccc(NCCCS(=O)(=O)O)cc1"}, {"compound_id": 3451244, "pref_name": "(E)-4-(4-DIMETHYLAMINOPHENYL)-6-(4-DIMETHYLAMINOSTYRYL)-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLIC 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"InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-13,26-29H,4,6,8H2,1-3H3/b15-7+", "smiles": "CC(=CCC\\C(=C\\Cc1cc(C2=CC(=O)c3c(O)cc(O)cc3O2)c(O)cc1O)\\C)C"}, {"compound_id": 3222733, "pref_name": "VERNADIGIN", "inchikey": "NAQIOLFTZRJOKV-OBDZMSMTSA-N", "inchi": "InChI=1S/C30H44O10/c1-16-26(34)22(37-3)11-24(39-16)40-18-4-8-28(15-31)19-5-7-27(2)25(17-10-23(33)38-14-17)21(32)13-30(27,36)20(19)6-9-29(28,35)12-18/h10,15-16,18-22,24-26,32,34-36H,4-9,11-14H2,1-3H3/t16-,18+,19+,20-,21+,22-,24+,25+,26+,27-,28+,29+,30+/m1/s1", "smiles": "CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H]([C@@H](O)C[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H]1O"}, {"compound_id": 3244235, "pref_name": "(Z)-OCT-3-EN-1-OL", "inchikey": "YDXQPTHHAPCTPP-WAYWQWQTSA-N", "inchi": "InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3", "smiles": "CCCCC=C/CCO"}, {"compound_id": 3435138, "pref_name": "PIPERIDIN-1-YL(2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHANONE", "inchikey": "XIGKBANGUJEUJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO5/c1-27-20-11-15-10-19(24(26)25-8-6-5-7-9-25)18-14-23(30-4)22(29-3)13-17(18)16(15)12-21(20)28-2/h10-14H,5-9H2,1-4H3", "smiles": "COc1cc2cc(C(=O)N3CCCCC3)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3455506, "pref_name": "NAPHTHALEN-1-YL[4-(TRIFLUOROMETHYL)PYRIDIN-3-YL]METHYL N-METHYLCARBAMATE", "inchikey": "LHBYKJQLWBNIOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F3N2O2/c1-23-18(25)26-17(15-11-24-10-9-16(15)19(20,21)22)14-8-4-6-12-5-2-3-7-13(12)14/h2-11,17H,1H3,(H,23,25)", "smiles": "CNC(=O)OC(c1cccc2ccccc12)c3cnccc3C(F)(F)F"}, {"compound_id": 3249121, "pref_name": "6-CYCLOPENTYL-2,4-XYLENOL", "inchikey": "VRNMLRLXNNNMIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-9-7-10(2)13(14)12(8-9)11-5-3-4-6-11/h7-8,11,14H,3-6H2,1-2H3", "smiles": "Cc1cc(C2CCCC2)c(O)c(C)c1"}, {"compound_id": 3459361, "pref_name": "9,10-ETHANOANTHRACENE-11,12-DICARBOXIMIDE,N,N'-TRIMETHYLENE BIS[9,10-DIHYDRO]", "inchikey": "VRVHMHITCRNINM-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H30N2O4/c42-36-32-28-20-10-1-2-11-21(20)29(23-13-4-3-12-22(23)28)33(32)37(43)40(36)18-9-19-41-38(44)34-30-24-14-5-6-15-25(24)31(35(34)39(41)45)27-17-8-7-16-26(27)30/h1-8,10-17,28-35H,9,18-19H2", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1CCCN6C(=O)C7C(C8c9ccccc9C7c%10ccccc8%10)C6=O"}, {"compound_id": 3448195, "pref_name": "N-(4-BROMOBENZYL)-4-(DIFLUOROMETHYL)-6-METHYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "LYESRIFQHGQVME-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11BrF2N4/c1-7-17-11(10(14)15)19-12(18-7)16-6-8-2-4-9(13)5-3-8/h2-5,10H,6H2,1H3,(H,16,17,18,19)", "smiles": "Cc1nc(NCc2ccc(Br)cc2)nc(n1)C(F)F"}, {"compound_id": 3221960, "pref_name": "9-METHYL-1,2,3,9-TETRAHYDRO-4H-CARBAZOL-4-ONE", "inchikey": "HHJUJCWZKJMCLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(13)15/h2-3,5-6H,4,7-8H2,1H3", "smiles": "Cn1c2c(c3ccccc13)C(=O)CCC2"}, {"compound_id": 3259814, "pref_name": "HAAGEANOLIDE", "inchikey": "CHKPFVHCBRAVJP-RSBQXGOBSA-N", "smiles": "C/C/1=C/[C@@H]2[C@@H](C[C@@H](/C(=CCC1)/C)O)C(=C)C(=O)O2"}, {"compound_id": 3452361, "pref_name": "4-(2,4-DICHLOROBENZYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "JAZMUFGPUHIKOU-UKWGHVSLSA-N", "inchi": "InChI=1S/C17H9Cl2NO2/c18-11-6-5-10(14(19)7-11)9-20-15-8-16(21)17(22)13-4-2-1-3-12(13)15/h1-9H/b20-9-", "smiles": "Clc1ccc(\\C=N/C2=CC(=O)C(=O)c3ccccc23)c(Cl)c1"}, {"compound_id": 3212100, "pref_name": "2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-N-(3,5-DICHLORO-2-HYDROXY-4-METHYLPHENYL)HEXANAMIDE", "inchikey": "VXHIWXYHLJWULK-UHFFFAOYSA-N", "inchi": "InChI=1/C29H41Cl2NO3/c1-9-12-13-24(27(34)32-22-17-21(30)18(4)25(31)26(22)33)35-23-15-14-19(28(5,6)10-2)16-20(23)29(7,8)11-3/h14-17,24,33H,9-13H2,1-8H3,(H,32,34)", "smiles": "O=C(NC1=CC(Cl)=C(C(Cl)=C1O)C)C(OC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC)CCCC"}, {"compound_id": 3260415, "pref_name": "13-HEXYL-1,4,7,10-TETRAOXA-13-AZACYCLOPENTADECANE", "inchikey": "UNDPIHWFQWDTGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H33NO4/c1-2-3-4-5-6-17-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h2-16H2,1H3", "smiles": "CCCCCCN1CCOCCOCCOCCOCC1"}, {"compound_id": 3251099, "pref_name": "PROSTAGLANDIN F3ALPHA", "inchikey": "SAKGBZWJAIABSY-SAMSIYEGSA-N", "inchi": "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1", "smiles": "CCC=C/C[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3429871, "pref_name": "(E)-3-(4-(METHYLTHIO)PHENYL)-1-(4-NITROPHENYL)PROP-2-EN-1-ONE ", "inchikey": "TWYVPFRYKPHVMX-NYYWCZLTSA-N", "inchi": "InChI=1S/C16H13NO3S/c1-21-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(8-6-13)17(19)20/h2-11H,1H3/b11-4+", "smiles": "CSc1ccc(\\C=C\\C(=O)c2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3238795, "pref_name": "5-METHYL-2-(ISOPROPYL)CYCLOHEXYL NICOTINATE", "inchikey": "GGOHHUHCISYDOX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H23NO2/c1-11(2)14-7-6-12(3)9-15(14)19-16(18)13-5-4-8-17-10-13/h4-5,8,10-12,14-15H,6-7,9H2,1-3H3", "smiles": "O=C(OC1CC(C)CCC1C(C)C)C=2C=NC=CC2"}, {"compound_id": 3236067, "pref_name": "PYRAFLUFEN-ETHYL", "inchikey": "APTZNLHMIGJTEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3", "smiles": "CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl"}, {"compound_id": 3440442, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(4-TERT-BUTYLPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "HLXFJMPPBGMLQJ-GIEHPEIOSA-N", "inchi": "InChI=1S/C31H32O5/c1-31(2,3)25-16-13-22(14-17-25)15-18-29(32)23-10-8-11-26(19-23)36-20-24-9-6-7-12-27(24)28(21-34-4)30(33)35-5/h6-19,21H,20H2,1-5H3/b18-15+,28-21+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccc(cc3)C(C)(C)C"}, {"compound_id": 3256189, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-(4-HYDROXYPHENOXY)-", "inchikey": "JBUBYUZDOUATKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO5/c21-18-15(26-11-7-5-10(22)6-8-11)9-14(23)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,22-23H,21H2", "smiles": "Nc1c(Oc2ccc(O)cc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3232025, "pref_name": "1-BENZYL-4-(BUTYLAMINO)PIPERIDINE-4-CARBONITRILE", "inchikey": "UUBVCUBWRBXOGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3/c1-2-3-11-19-17(15-18)9-12-20(13-10-17)14-16-7-5-4-6-8-16/h4-8,19H,2-3,9-14H2,1H3", "smiles": "CCCCNC1(CCN(Cc2ccccc2)CC1)C#N"}, {"compound_id": 3254546, "pref_name": "C13 ALCOHOL, 6 EO, 2 PO", "inchikey": "QXWQUDGFBJTPFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O9/c1-4-5-6-7-8-9-10-11-12-13-14-16-38-28-30(2)40-29-31(3)39-27-26-37-25-24-36-23-22-35-21-20-34-19-18-33-17-15-32/h30-32H,4-29H2,1-3H3", "smiles": "CCCCCCCCCCCCCOCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3204887, "pref_name": "2,3-DIMETHYL-1,4-NAPHTHOQUINONE", "inchikey": "LGFDNUSAWCHVJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3", "smiles": "CC1=C(C)C(=O)c2ccccc2C1=O"}, {"compound_id": 3195145, "pref_name": "PERFLUOROPHENYL ISOTHIOCYANATE", "inchikey": "NGNKMRBGZPDABE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10", "smiles": "Fc1c(F)c(F)c(N=C=S)c(F)c1F"}, {"compound_id": 3233729, "pref_name": "BENZENE, 4-BROMO-1,2-DIMETHYL-", "inchikey": "QOGHRLGTXVMRLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Br/c1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3", "smiles": "Cc1ccc(Br)cc1C"}, {"compound_id": 3450474, "pref_name": "3,9-DICHLORO-2,8-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "BDCBQOQVHZNNCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2/c1-10-3-12-7-20-9-21(16(12)5-14(10)18)8-13-4-11(2)15(19)6-17(13)20/h3-6H,7-9H2,1-2H3", "smiles": "Cc1cc2CN3CN(Cc4cc(C)c(Cl)cc34)c2cc1Cl"}, {"compound_id": 3432497, "pref_name": "(Z)-2-(4-FLUOROBENZYLIDENE)-4,6-DIHYDROXYBENZOFURAN-3(2H)-ONE ", "inchikey": "AVESZKUTVADLAH-ACAGNQJTSA-N", "inchi": "InChI=1S/C15H9FO4/c16-9-3-1-8(2-4-9)5-13-15(19)14-11(18)6-10(17)7-12(14)20-13/h1-7,17-18H/b13-5-", "smiles": "Oc1cc(O)c2C(=O)\\C(=C\\c3ccc(F)cc3)\\Oc2c1"}, {"compound_id": 3225173, "pref_name": "4-ISOBENZOFURANSULFONIC ACID, 1,3-DIHYDRO-1,3-DIOXO-", "inchikey": "IAZFBDCXIGRJLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4O6S/c9-7-4-2-1-3-5(15(11,12)13)6(4)8(10)14-7/h1-3H,(H,11,12,13)", "smiles": "OS(=O)(=O)c1c2C(=O)OC(=O)c2ccc1"}, {"compound_id": 3248582, "pref_name": "(((9-OXO-9H-THIOXANTHEN-2-YL)METHYL)THIO)ACETIC ACID", "inchikey": "OAXDQBFKSFMEIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3S2/c17-15(18)9-20-8-10-5-6-14-12(7-10)16(19)11-3-1-2-4-13(11)21-14/h1-7H,8-9H2,(H,17,18)", "smiles": "OC(=O)CSCc1cc2c(sc3c(cccc3)c2=O)cc1"}, {"compound_id": 2320808, "pref_name": "TOP-1288", "inchikey": "FWXVGKSWZJEPQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H49N7O9S/c1-8-28-23-29(40(51)44-17-18-57-21-22-58-20-19-55-5)25-31(24-28)46-41-45-16-15-38(49-41)59-37-14-13-34(32-11-9-10-12-33(32)37)47-42(52)48-35-26-30(43(2,3)4)27-36(39(35)56-6)50-60(7,53)54/h1,9-16,23-27,50H,17-22H2,2-7H3,(H,44,51)(H,45,46,49)(H2,47,48,52)", "smiles": "C#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)n2)cc(C(=O)NCCOCCOCCOC)c1"}, {"compound_id": 3228749, "pref_name": "5A-ANDROSTAN-17-ONE", "inchikey": "YJDYCULVYZDESB-HKQXQEGQSA-N", "inchi": "InChI=1/C19H30O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-16H,3-12H2,1-2H3", "smiles": "O=C1CCC2C3CCC4CCCCC4(C)C3CCC12C"}, {"compound_id": 3438396, "pref_name": "(R)-3-(2-((DIMETHYLAMINO)METHYL)-2,3-DIHYDRO-1H-PYRROLO[1,2-A]INDOL-9-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "YVFBQZGRRRFSFD-OAHLLOKOSA-N", "inchi": "InChI=1S/C24H24N4O2/c1-27(2)13-15-12-19-20(17-10-6-7-11-18(17)28(19)14-15)21-22(24(30)26-23(21)29)25-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H2,25,26,29,30)/t15-/m1/s1", "smiles": "CN(C)C[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc5n2C1"}, {"compound_id": 3209675, "pref_name": "3,3'-((9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRYLENE)DIIMINO)BIS(TRIMETHYLPROPYLAMMONIUM) DIHYDROXIDE", "inchikey": "HHFYZNZYDFPOJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N4O2/c1-29(2,3)17-9-15-27-21-13-14-22(28-16-10-18-30(4,5)6)24-23(21)25(31)19-11-7-8-12-20(19)26(24)32/h7-8,11-14H,9-10,15-18H2,1-6H3/p+2", "smiles": "[OH-].[OH-].C[N+](C)(C)CCCNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NCCC[N+](C)(C)C)C=C1"}, {"compound_id": 3251090, "pref_name": "HEXAHYDRO-N-(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)PHTHALIMIDE", "inchikey": "OXAUHFISPWLGBV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H28N2O2/c1-16(2)9-11(10-17(3,4)18-16)19-14(20)12-7-5-6-8-13(12)15(19)21/h11-13,18H,5-10H2,1-4H3", "smiles": "O=C1N(C(=O)C2CCCCC12)C3CC(NC(C)(C)C3)(C)C"}, {"compound_id": 3201464, "pref_name": "METHYL 2-CHLOROACETOACETATE", "inchikey": "GYQRIAVRKLRQKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3", "smiles": "COC(=O)C(Cl)C(C)=O"}, {"compound_id": 3436067, "pref_name": "2-PROPYL-PENTANOIC ACID 4-OXO-3,4-DIHYDROQUINAZOLIN-2-YLMETHYL ESTER", "inchikey": "DLHWDPWRVIRDAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O3/c1-3-7-12(8-4-2)17(21)22-11-15-18-14-10-6-5-9-13(14)16(20)19-15/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,18,19,20)", "smiles": "CCCC(CCC)C(=O)OCC1=Nc2ccccc2C(=O)N1"}, {"compound_id": 3449753, "pref_name": "3-(4-(M-TOLYLOXY)PHENOXY)PROPANAL O-ISOPROPYL OXIME", "inchikey": "DJHYRXYLAOIJPV-UDWIEESQSA-N", "inchi": "InChI=1S/C19H23NO3/c1-15(2)23-20-12-5-13-21-17-8-10-18(11-9-17)22-19-7-4-6-16(3)14-19/h4,6-12,14-15H,5,13H2,1-3H3/b20-12+", "smiles": "CC(C)O\\N=C\\CCOc1ccc(Oc2cccc(C)c2)cc1"}, {"compound_id": 3437575, "pref_name": "5-((11-(4-TERT-BUTYLPHENYL)UNDECYLAMINO)(2,4-DIMETHOXYPHENYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "QMVSBIWNJLKJCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H52N2O6/c1-35(2,3)27-20-18-26(19-21-27)17-15-13-11-9-8-10-12-14-16-24-37-32(31-33(39)43-36(4,5)44-34(31)40)38-29-23-22-28(41-6)25-30(29)42-7/h18-23,25,37-38H,8-17,24H2,1-7H3", "smiles": "COc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)NCCCCCCCCCCCc3ccc(cc3)C(C)(C)C)c(OC)c1"}, {"compound_id": 3201479, "pref_name": "1,1'-BICYCLOHEXYL, 4-METHOXY-4'-PENTYL-", "inchikey": "RYHTXGXWVOAIRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O/c1-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(19-2)14-12-17/h15-18H,3-14H2,1-2H3/t15-,16-,17-,18-", "smiles": "CCCCCC1CCC(CC1)C1CCC(CC1)OC"}, {"compound_id": 3194559, "pref_name": "3-HYDROXYPROPYL SALICYLATE", "inchikey": "OBMBZFOXAKONKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c11-6-3-7-14-10(13)8-4-1-2-5-9(8)12/h1-2,4-5,11-12H,3,6-7H2", "smiles": "OCCCOC(=O)c1c(O)cccc1"}, {"compound_id": 3457735, "pref_name": "2-(1-((5-(3-BROMO-4-METHYLPHENYL)-1,3,4-OXADIAZOL-2-YL)METHYL)PIPERIDIN-4-YL)2H-BENZO[D][1,2,3]TRIAZOLE", "inchikey": "DIUYKZZJAIBGAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21BrN6O/c1-14-6-7-15(12-17(14)22)21-24-23-20(29-21)13-27-10-8-16(9-11-27)28-25-18-4-2-3-5-19(18)26-28/h2-7,12,16H,8-11,13H2,1H3", "smiles": "Cc1ccc(cc1Br)c2oc(CN3CCC(CC3)n4nc5ccccc5n4)nn2"}, {"compound_id": 3207322, "pref_name": "UREA, 1,3-BIS(1-NAPHTHYL)-2-THIO-", "inchikey": "VFCZSWPNOOGGAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2S/c24-21(22-19-13-5-9-15-7-1-3-11-17(15)19)23-20-14-6-10-16-8-2-4-12-18(16)20/h1-14H,(H2,22,23,24)", "smiles": "S=C(Nc1c2ccccc2ccc1)Nc1c2ccccc2ccc1"}, {"compound_id": 3194162, "pref_name": "PROPANE, 1-BROMO-2-FLUORO-", "inchikey": "DFMOYZCKOYEADZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6BrF/c1-3(5)2-4/h3H,2H2,1H3", "smiles": "CC(F)CBr"}, {"compound_id": 3456784, "pref_name": "5-(2,6-DICHLORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "RFZJMEWBHJIINE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2NO2PS/c1-13-15(16)12-5-8(14-15)9-6(10)3-2-4-7(9)11/h2-4,8H,5H2,1H3,(H,12,16)", "smiles": "COP1(=S)NCC(O1)c2c(Cl)cccc2Cl"}, {"compound_id": 2324583, "pref_name": "TALETRECTINIB", "inchikey": "HEVHTYMYEMEBPX-HZPDHXFCSA-N", "inchi": "InChI=1S/C23H24FN5O/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18/h3-13,15-16H,14,25H2,1-2H3,(H,27,28)/t15-,16-/m1/s1", "smiles": "C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cccc(F)c4)nn23)cc1"}, {"compound_id": 3234289, "pref_name": "ETHYLCYCLOHEXANE", "inchikey": "IIEWJVIFRVWJOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3", "smiles": "CCC1CCCCC1"}, {"compound_id": 3439691, "pref_name": "2',3',4',7-TETRA-O-ACETYL-6'-O-TRITYL LOGANIN", "inchikey": "VOMOJHSXQJPCCP-BBZFSHILSA-N", "inchi": "InChI=1S/C43H46O15/c1-24-33(53-25(2)44)21-31-32(39(47)50-5)22-51-40(35(24)31)58-41-38(55-27(4)46)37(54-26(3)45)36(57-42(48)49)34(56-41)23-52-43(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-20,22,24,31,33-38,40-41H,21,23H2,1-5H3,(H,48,49)/t24-,31+,33-,34+,35+,36+,37-,38+,40-,41-/m0/s1", "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(c3ccccc3)(c4ccccc4)c5ccccc5)[C@@H](OC(=O)O)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]6[C@@H](C)[C@H](C[C@H]16)OC(=O)C"}, {"compound_id": 2127174, "pref_name": "LETRAZURIL", "inchikey": "XQKYUBTUOHHNDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9Cl2FN4O2/c18-13-5-11(24-17(26)23-15(25)8-22-24)6-14(19)16(13)12(7-21)9-1-3-10(20)4-2-9/h1-6,8,12H,(H,23,25,26)", "smiles": "N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl"}, {"compound_id": 3200619, "pref_name": "5-TETRADECENE, (E)-", "inchikey": "SNIFAVVHRQZYGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h9,11H,3-8,10,12-14H2,1-2H3", "smiles": "C(=CCCCCCCCC)CCCC"}, {"compound_id": 3459099, "pref_name": "2-(2-OXO-5-(5'-FLUORO-2'-METHOXYBIPHENYL-3-YL)-1,3,4-OXADIAZOL-3(2H)-YL)ETHYL 3-CHLORO-4-FLUOROBENZENESULFONATE", "inchikey": "CSMFEQKGWYUIFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17ClF2N2O6S/c1-32-21-8-5-16(25)12-18(21)14-3-2-4-15(11-14)22-27-28(23(29)34-22)9-10-33-35(30,31)17-6-7-20(26)19(24)13-17/h2-8,11-13H,9-10H2,1H3", "smiles": "COc1ccc(F)cc1c2cccc(c2)C3=NN(CCOS(=O)(=O)c4ccc(F)c(Cl)c4)C(=O)O3"}, {"compound_id": 3238300, "pref_name": "1-OCTANONE, 1-(2,5-DIHYDROXYPHENYL)-", "inchikey": "UVAFQENBAUNGJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O3/c1-2-3-4-5-6-7-13(16)12-10-11(15)8-9-14(12)17/h8-10,15,17H,2-7H2,1H3", "smiles": "CCCCCCCC(=O)c1c(O)ccc(O)c1"}, {"compound_id": 3261095, "pref_name": "4-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID", "inchikey": "VXZHQADIRFFCMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)", "smiles": "OC(=O)c1cc2c([nH]1)cccc2Cl"}, {"compound_id": 3197676, "pref_name": "HEPTYLAMINE", "inchikey": "WJYIASZWHGOTOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3", "smiles": "CCCCCCCN"}, {"compound_id": 2324148, "pref_name": "SAMOTOLISIB", "inchikey": "ACCFLVVUVBJNGT-AWEZNQCLSA-N", "inchi": "InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1", "smiles": "CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21"}, {"compound_id": 3250485, "pref_name": "6-BUTYLQUINOLINE", "inchikey": "HIFRWMLBTWKDIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-2-3-5-11-7-8-13-12(10-11)6-4-9-14-13/h4,6-10H,2-3,5H2,1H3", "smiles": "CCCCc1ccc2ncccc2c1"}, {"compound_id": 3203613, "pref_name": "4-METHOXY-2-NITROANILINE", "inchikey": "QFMJFXFXQAFGBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3", "smiles": "COc1ccc(N)c(c1)[N+]([O-])=O"}, {"compound_id": 2319251, "pref_name": "DIFAMILAST", "inchikey": "VFBILHPIHUPBPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24F2N2O5/c1-4-29-18-8-6-5-7-17(18)21(28)26-12-16-13-30-22(27-16)15-9-10-19(32-23(24)25)20(11-15)31-14(2)3/h5-11,13-14,23H,4,12H2,1-3H3,(H,26,28)", "smiles": "CCOc1ccccc1C(=O)NCc1coc(-c2ccc(OC(F)F)c(OC(C)C)c2)n1"}, {"compound_id": 3443869, "pref_name": "9-FLUORO-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-N'-(3-NITROBENZYLIDENE)-7-OXO-3,7-DIHYDRO-2H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-CARBOHYDRAZIDE", "inchikey": "ZVUPVMCOQZNPBM-KKMKTNMSSA-N", "inchi": "InChI=1S/C25H25FN6O5/c1-15-14-37-24-21-18(11-20(26)22(24)30-8-6-29(2)7-9-30)23(33)19(13-31(15)21)25(34)28-27-12-16-4-3-5-17(10-16)32(35)36/h3-5,10-13,15H,6-9,14H2,1-2H3,(H,28,34)/b27-12+", "smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)N\\N=C\\c5cccc(c5)[N+](=O)[O-]"}, {"compound_id": 3430437, "pref_name": "AZADIRACHTIN B", "inchikey": "USRBWQQLHKQWAV-ZGKQVQOISA-N", "inchi": "InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-16(34)30-12-44-20(25(37)40-5)21(30)28(3,23(35)19-22(30)31(17,13-43-19)26(38)41-6)33-18-10-15(29(33,4)47-33)32(39)8-9-42-27(32)46-18/h7-9,15-23,27,34-35,39H,10-13H2,1-6H3/b14-7+/t15-,16+,17-,18+,19-,20+,21+,22-,23-,27+,28+,29+,30-,31+,32+,33+/m1/s1", "smiles": "COC(=O)[C@H]1OC[C@@]23[C@@H](O)C[C@@H](OC(=O)\\C(=C\\C)\\C)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@H]12)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OC=C[C@]78O)[C@H]34)C(=O)OC"}, {"compound_id": 3205606, "pref_name": "10-METHOXY-6-METHYLERGOLINE-8\u00df-METHANOL", "inchikey": "JGQZSBLQHCTAJF-SCFZEWGBSA-N", "inchi": "InChI=1S/C17H22N2O2/c1-19-9-11(10-20)7-17(21-2)13-4-3-5-14-16(13)12(8-18-14)6-15(17)19/h3-5,8,11,15,18,20H,6-7,9-10H2,1-2H3/t11-,15-,17?/m1/s1", "smiles": "COC12C[C@@H](CO)CN(C)[C@@H]1Cc3c[nH]c4cccc2c34"}, {"compound_id": 3249228, "pref_name": "6-OXOCHELIDONINE", "inchikey": "UPVAYLMWVRMHNE-ULFGMLNVSA-N", "inchi": "InChI=1/C20H17NO6/c1-21-18-11-6-15-14(25-7-26-15)5-9(11)4-12(22)16(18)10-2-3-13-19(27-8-24-13)17(10)20(21)23/h2-3,5-6,12,16,18,22H,4,7-8H2,1H3", "smiles": "O=C1C2=C3OCOC3=CC=C2C4C(O)CC5=CC=6OCOC6C=C5C4N1C"}, {"compound_id": 3229848, "pref_name": "2-ETHYLHEPTYL FORMATE", "inchikey": "RKHIJTPJWVVCHK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-3-5-6-7-10(4-2)8-12-9-11/h9-10H,3-8H2,1-2H3", "smiles": "O=COCC(CC)CCCCC"}, {"compound_id": 3460288, "pref_name": "5-(2-(4-(4-CHLOROPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE", "inchikey": "HFCYYXZPGUAIFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4OS/c20-14-1-3-15(4-2-14)24-9-7-23(8-10-24)11-12-25-16-5-6-17-18(13-16)22-19(26)21-17/h1-6,13H,7-12H2,(H2,21,22,26)", "smiles": "Clc1ccc(cc1)N2CCN(CCOc3ccc4NC(=S)Nc4c3)CC2"}, {"compound_id": 3458261, "pref_name": "4-PROPYL-2-(PYRROLIDIN-1-YL)-5H-PYRIMIDO[4,5-B][1,4]BENZOTHIAZINE", "inchikey": "MDILITCSDMQJIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4S/c1-2-7-13-15-16(20-17(19-13)21-10-5-6-11-21)22-14-9-4-3-8-12(14)18-15/h3-4,8-9,18H,2,5-7,10-11H2,1H3", "smiles": "CCCc1nc(nc2Sc3ccccc3Nc12)N4CCCC4"}, {"compound_id": 3228128, "pref_name": "2,3,7,8-TETRABROMODIBENZO-P-DIOXIN", "inchikey": "JZLQUWSWOJPCAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H", "smiles": "Brc1cc2Oc3cc(Br)c(Br)cc3Oc2cc1Br"}, {"compound_id": 3222180, "pref_name": "3,5-DIMETHOXY-4-METHYLBENZOIC ACID", "inchikey": "QIBMVRYNEXOCCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-6-8(13-2)4-7(10(11)12)5-9(6)14-3/h4-5H,1-3H3,(H,11,12)", "smiles": "COc1cc(cc(OC)c1C)C([O-])=O"}, {"compound_id": 3255584, "pref_name": "BENZENESULFONAMIDE, P-CYANO-", "inchikey": "UZECCNDOASGYNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)", "smiles": "NS(=O)(=O)c1ccc(cc1)C#N"}, {"compound_id": 3209189, "pref_name": "ETHANOL, 2-(BUTYLPHENYLAMINO)-", "inchikey": "PMRRSCWLXKOMSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO/c1-2-3-9-13(10-11-14)12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3", "smiles": "CCCCN(CCO)c1ccccc1"}, {"compound_id": 3208677, "pref_name": "DIACETAZOTOL", "inchikey": "YIEDSISPYKQADU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2/c1-12-7-5-6-8-17(12)20-19-16-9-10-18(13(2)11-16)21(14(3)22)15(4)23/h5-11H,1-4H3", "smiles": "CC(=O)N(C(C)=O)c1ccc(cc1C)N=Nc1ccccc1C"}, {"compound_id": 3438194, "pref_name": "N-[4-(2-CHLORO-4-FLUOROPHENYL)-THIAZOL-2-YL]-2-PIPERIDIN-1-YL-ACETAMIDE", "inchikey": "RBVSQVZHECBSBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClFN3OS/c17-13-8-11(18)4-5-12(13)14-10-23-16(19-14)20-15(22)9-21-6-2-1-3-7-21/h4-5,8,10H,1-3,6-7,9H2,(H,19,20,22)", "smiles": "Fc1ccc(c(Cl)c1)c2csc(NC(=O)CN3CCCCC3)n2"}, {"compound_id": 3193452, "pref_name": "METAPRAMINE", "inchikey": "YXVZOBVWVRFPTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2/c1-17-14-11-12-7-3-5-9-15(12)18(2)16-10-6-4-8-13(14)16/h3-10,14,17H,11H2,1-2H3", "smiles": "CNC1Cc2ccccc2N(C)c2ccccc12"}, {"compound_id": 3240663, "pref_name": "1-METHYLBIGUANIDE", "inchikey": "JLPWQEHTPOFCPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9N5/c1-7-3(6)8-2(4)5/h1H3,(H6,4,5,6,7,8)", "smiles": "N(C)C(NC(N)=N)=N"}, {"compound_id": 3212652, "pref_name": "BESIPIRDINE", "inchikey": "OTPPJICEBWOCKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3/c1-2-12-18(15-7-10-17-11-8-15)19-13-9-14-5-3-4-6-16(14)19/h3-11,13H,2,12H2,1H3", "smiles": "CCCN(n1ccc2ccccc12)c3ccncc3"}, {"compound_id": 2323621, "pref_name": "OLMESARTAN MEDOXOMIL", "inchikey": "UQGKUQLKSCSZGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)", "smiles": "CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1"}, {"compound_id": 3430329, "pref_name": "N-((1-METHYL-1H-PYRROL-2-YL)METHYL)-2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "GNJSDQWCVFRBLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17F3N4O2S/c1-25-9-3-4-13(25)11-22-16-10-15(18(19,20)21)23-17(24-16)12-5-7-14(8-6-12)28(2,26)27/h3-10H,11H2,1-2H3,(H,22,23,24)", "smiles": "Cn1cccc1CNc2cc(nc(n2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F"}, {"compound_id": 3195621, "pref_name": "(2R,3R,4S,5S,6R)-5-({(2S,3R,4S,5S,6R)-3,5-DIHYDROXY-4,6-BIS[(2-HYDROXYETHOXY)METHYL]TETRAHYDRO-2H-PYRAN-2-YL}OXY)-3-(2-HYDROXYETHOXY)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2,4-DIOL", "inchikey": "PDNIYGOTKMYKQT-KSQRYXQLSA-N", "inchi": "InChI=1S/C19H36O14/c20-1-4-28-8-10-13(24)12(9-29-5-2-21)32-19(14(10)25)33-16-11(7-23)31-18(27)17(15(16)26)30-6-3-22/h10-27H,1-9H2/t10-,11+,12+,13-,14+,15-,16+,17+,18+,19-/m0/s1", "smiles": "OCCOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OCCO)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](COCCO)[C@@H]1O"}, {"compound_id": 3238693, "pref_name": "DIDOCOSYL FUMARATE", "inchikey": "STDUJGRYOCDXBT-VGFSZAGXSA-N", "inchi": "InChI=1/C48H92O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-51-47(49)43-44-48(50)52-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-42,45-46H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCCCCCC)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3235299, "pref_name": "PROPANEDIOIC ACID, MONOPOTASSIUM SALT", "inchikey": "LBYLQJKRTJQVDQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H4O4.K/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);/q;+1/p-1", "smiles": "[K+].OC(=O)CC([O-])=O"}, {"compound_id": 3430436, "pref_name": "AGUERIN B", "inchikey": "ZGDWDAMVZDRRQA-NQLMQOPMSA-N", "inchi": "InChI=1S/C19H22O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h12-17,20H,1,3-7H2,2H3/t12-,13-,14-,15-,16+,17+/m0/s1", "smiles": "CC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13"}, {"compound_id": 3447375, "pref_name": "MUNRONIN A", "inchikey": "HEZRGKNYFJXOKF-OEHNLNNJSA-N", "inchi": "InChI=1S/C28H32O10/c1-12-21-22(35-18(30)7-8-26(21,5)16-11-20(32)38-25(16,3)4)23(34-13(2)29)27(6)15(10-17-28(12,27)37-17)14-9-19(31)36-24(14)33/h7-9,15-17,19,21-23,31H,1,10-11H2,2-6H3/t15-,16-,17+,19?,21+,22+,23-,26-,27+,28+/m0/s1", "smiles": "CC(=O)O[C@H]1[C@@H]2OC(=O)C=C[C@@](C)([C@H]3CC(=O)OC3(C)C)[C@@H]2C(=C)[C@@]45O[C@@H]4C[C@@H](C6=CC(O)OC6=O)[C@]15C"}, {"compound_id": 3201077, "pref_name": "AMMONIUM TOLUENE-4-SULPHONATE", "inchikey": "GDCXBZMWKSBSJG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8O3S.H3N/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H3", "smiles": "[NH4+].Cc1ccc(cc1)S(=O)(=O)[O-]"}, {"compound_id": 3212369, "pref_name": "TETRADECANAMIDE, N-[3-[BIS(2-HYDROXYETHYL)AMINO]PROPYL]-", "inchikey": "VNRVRVIRWRSXJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-21(26)22-15-13-16-23(17-19-24)18-20-25/h24-25H,2-20H2,1H3,(H,22,26)", "smiles": "CCCCCCCCCCCCCC(=O)NCCCN(CCO)CCO"}, {"compound_id": 3203968, "pref_name": "BENZENAMINE, 3-ETHOXY-N,N-DIETHYL-", "inchikey": "ODQSBWZDOSNPAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO/c1-4-13(5-2)11-8-7-9-12(10-11)14-6-3/h7-10H,4-6H2,1-3H3", "smiles": "CCOc1cc(ccc1)N(CC)CC"}, {"compound_id": 3449828, "pref_name": "(+)-(R)-1-(1-PHENYLETHYL)-3-(4-PROPYLPHENYL)UREA ", "inchikey": "LLZHPVXBABAGHG-CQSZACIVSA-N", "inchi": "InChI=1S/C18H22N2O/c1-3-7-15-10-12-17(13-11-15)20-18(21)19-14(2)16-8-5-4-6-9-16/h4-6,8-14H,3,7H2,1-2H3,(H2,19,20,21)/t14-/m1/s1", "smiles": "CCCc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1"}, {"compound_id": 3439066, "pref_name": "3-CARBAMOYL-1-(M-TOLYLCARBAMOYL-METHYL)-PYRIDINIUM CHLORIDE", "inchikey": "IRAKGZXIAQZHRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O2.ClH/c1-11-4-2-6-13(8-11)17-14(19)10-18-7-3-5-12(9-18)15(16)20;/h2-9H,10H2,1H3,(H2-,16,17,19,20);1H", "smiles": "[Cl-].Cc1cccc(NC(=O)C[n+]2cccc(c2)C(=O)N)c1"}, {"compound_id": 3454417, "pref_name": "2-CYANO-N-(1-(3,4-DICHLOROPHENYL)ETHYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "LOFFPHAVIUZOTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Cl2N2O/c1-9(10-5-6-12(16)13(17)7-10)19-14(20)11(8-18)15(2,3)4/h5-7,9,11H,1-4H3,(H,19,20)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)c(Cl)c1"}, {"compound_id": 3444452, "pref_name": "6-(4-BROMOPHENYLAMINO)QUINAZOLINE-5,8-DIONE", "inchikey": "WLTBKBGCEFFMFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8BrN3O2/c15-8-1-3-9(4-2-8)18-11-5-12(19)13-10(14(11)20)6-16-7-17-13/h1-7,18H", "smiles": "Brc1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1"}, {"compound_id": 3253261, "pref_name": "OMAPATRILAT", "inchikey": "LVRLSYPNFFBYCZ-VGWMRTNUSA-N", "inchi": "InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1", "smiles": "O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1"}, {"compound_id": 3460868, "pref_name": "TERT-BUTYL(4S,7R,9S,10S,14R)-9-HYDROXY-10-ISOBUTYL-4-ISOPROPYL-7-METHYL-3,6,13-TRIOXO-1-PHENYL-17-THIA-2,5,11-TRIAZAOCTADECAN-14-YLCARBAMATE", "inchikey": "NHQGRMZQNCXBLA-BDCZXCATSA-N", "inchi": "InChI=1S/C33H56N4O6S/c1-21(2)17-26(34-20-28(39)25(15-16-44-9)36-32(42)43-33(6,7)8)27(38)18-23(5)30(40)37-29(22(3)4)31(41)35-19-24-13-11-10-12-14-24/h10-14,21-23,25-27,29,34,38H,15-20H2,1-9H3,(H,35,41)(H,36,42)(H,37,40)/t23-,25-,26+,27+,29+/m1/s1", "smiles": "CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)CN[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1"}, {"compound_id": 3245556, "pref_name": "(2R)-2-PROPYLOCTANOIC ACID", "inchikey": "YCYMCMYLORLIJX-SNVBAGLBSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1", "smiles": "CCCCCC[C@@H](CCC)C(=O)O"}, {"compound_id": 3202899, "pref_name": "BENZENAMINE, 4-[(4-AMINOPHENYL)AZO]-N,N-DIMETHYL-", "inchikey": "BVRIUXYMUSKBHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3/b17-16+", "smiles": "CN(C)c1ccc(cc1)N=Nc1ccc(N)cc1"}, {"compound_id": 3236320, "pref_name": "DIPHTHAMIDE", "inchikey": "FOOBQHKMWYGHCE-UWVGGRQHSA-O", "inchi": "InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1", "smiles": "C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(=O)O)c[nH]1)C(N)=O"}, {"compound_id": 3224179, "pref_name": "TOLINDATE", "inchikey": "ANJNOJFLVNXCHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NOS/c1-13-5-3-8-16(11-13)19(2)18(21)20-17-10-9-14-6-4-7-15(14)12-17/h3,5,8-12H,4,6-7H2,1-2H3", "smiles": "CN(C(=S)Oc1ccc2CCCc2c1)c3cccc(C)c3"}, {"compound_id": 3225318, "pref_name": "SOZOIODOLIC ACID", "inchikey": "WUFWNWSUSBGBSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4I2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)", "smiles": "Oc1c(I)cc(cc1I)S(=O)(=O)[O-]"}, {"compound_id": 3439981, "pref_name": "4-(4-(BENZYLAMINO)-6-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE", "inchikey": "HWHHLTHFOITCGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21N7O2/c1-34-22-10-6-5-9-21(22)23(15-24(34)35)36-27-32-25(29-17-19-7-3-2-4-8-19)31-26(33-27)30-20-13-11-18(16-28)12-14-20/h2-15H,17H2,1H3,(H2,29,30,31,32,33)", "smiles": "CN1C(=O)C=C(Oc2nc(NCc3ccccc3)nc(Nc4ccc(cc4)C#N)n2)c5ccccc15"}, {"compound_id": 3203183, "pref_name": "DEXLOFEXIDINE", "inchikey": "KSMAGQUYOIHWFS-ZETCQYMHSA-N", "inchi": "InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)/t7-/m0/s1", "smiles": "C[C@H](Oc1c(Cl)cccc1Cl)C2=NCCN2"}, {"compound_id": 3435617, "pref_name": "(E)-METHYL 2-(METHOXYIMINO)-2-(2-((3-(4-METHOXYPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACETATE", "inchikey": "PKHSURRPJPVHAS-DARPEHSRSA-N", "inchi": "InChI=1S/C22H23N3O5/c1-25-20(13-19(23-25)15-9-11-17(27-2)12-10-15)30-14-16-7-5-6-8-18(16)21(24-29-4)22(26)28-3/h5-13H,14H2,1-4H3/b24-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(OC)cc3"}, {"compound_id": 3246526, "pref_name": "3-[(1S,2S,4S)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL]PROPAN-1-OL", "inchikey": "IWWCSDGEIDYEJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-11(2)9-4-5-12(11,3)10(8-9)14-7-6-13/h9-10,13H,4-8H2,1-3H3/t9-,10-,12+/m0/s1", "smiles": "CC1(C)[C@H]2CC[C@]1(C)[C@H](C2)OCCO"}, {"compound_id": 3261976, "pref_name": "SALPROTOSIDE", "inchikey": "VKRBJYIBLRSBNI-KOGKCOTNSA-N", "inchi": "InChI=1S/C25H30O10/c1-3-13-32-22-20(28)25(31-4-2)35-21(22)19(34-24(30)16-10-6-8-12-18(16)27)14-33-23(29)15-9-5-7-11-17(15)26/h5-12,19-22,25-28H,3-4,13-14H2,1-2H3/t19-,20-,21-,22-,25?/m1/s1", "smiles": "CCCO[C@@H]1[C@@H](O)C(OCC)O[C@@H]1[C@@H](COC(=O)c2ccccc2O)OC(=O)c3ccccc3O"}, {"compound_id": 3213623, "pref_name": "PYRIMIDINE, 4,6-DICHLORO-2-METHYL-5-NITRO-", "inchikey": "OPXGPTXSLFZVCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Cl2N3O2/c1-2-8-4(6)3(10(11)12)5(7)9-2/h1H3", "smiles": "Cc1nc(Cl)c(c(Cl)n1)[N+](=O)[O-]"}, {"compound_id": 3198953, "pref_name": "5-METHYL-2-(P-TOLYL)PYRIDINE", "inchikey": "PTBRNAVGPWOGSE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13N/c1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13/h3-9H,1-2H3", "smiles": "N=1C=C(C=CC1C=2C=CC(=CC2)C)C"}, {"compound_id": 3258001, "pref_name": "(R)-2-AMINO-3-BENZYLTHIO-N-(4-NITROPHENYL)PROPIONAMIDE", "inchikey": "HOZQMLJHNCMSRC-HNNXBMFYSA-N", "inchi": "InChI=1/C16H17N3O3S/c17-15(11-23-10-12-4-2-1-3-5-12)16(20)18-13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11,17H2,(H,18,20)", "smiles": "O=C(NC1=CC=C(C=C1)[N+](=O)[O-])C(N)CSCC=2C=CC=CC2"}, {"compound_id": 3444026, "pref_name": "3-BENZYL 5-ETHYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "FQXBWKQCXFBBLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26ClN3O4/c1-5-16-26-20(21(24)27-16)19-17(22(28)30-6-2)13(3)25-14(4)18(19)23(29)31-12-15-10-8-7-9-11-15/h7-11,19,25H,5-6,12H2,1-4H3,(H,26,27)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2[nH]c(CC)nc2Cl)C(=O)OCc3ccccc3)C"}, {"compound_id": 3443031, "pref_name": "10-[4'-(N-DIETHYLAMINE)BUTYL)-1,3-DIMETHYL-10H-ACRIDINONE", "inchikey": "YCQYFZOXNYALGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O/c1-5-24(6-2)13-9-10-14-25-20-12-8-7-11-19(20)23(26)22-18(4)15-17(3)16-21(22)25/h7-8,11-12,15-16H,5-6,9-10,13-14H2,1-4H3", "smiles": "CCN(CC)CCCCN1c2ccccc2C(=O)c3c(C)cc(C)cc13"}, {"compound_id": 3254703, "pref_name": "4-[3-FLUORO-10,11-DIHYDRO-8-ISOPROPYLDIBENZO[B,F]THIEPIN-10-YL]PIPERAZINE-1-ETHANOL", "inchikey": "XDBMBHVYXPBOPL-UHFFFAOYSA-N", "inchi": "InChI=1/C23H29FN2OS/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)28-22/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3", "smiles": "FC1=CC=C2C(SC3=CC=C(C=C3C(N4CCN(CCO)CC4)C2)C(C)C)=C1"}, {"compound_id": 3241204, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-PENTADECAOXAPENTAPENTACONTAN-1-OL", "inchikey": "COPASYWTAMQYNO-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3446151, "pref_name": "3-[(4-AMINO-5-MERCAPTO-4H-1,2,4-TRIAZOL-3-YL)METHYL]-2(1H)-QUINOXALINONE", "inchikey": "RLXGZRAAUHVTKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N6OS/c12-17-9(15-16-11(17)19)5-8-10(18)14-7-4-2-1-3-6(7)13-8/h1-4H,5,12H2,(H,14,18)(H,16,19)", "smiles": "Nn1c(S)nnc1CC2=Nc3ccccc3NC2=O"}, {"compound_id": 3246029, "pref_name": "METHACRYLAMIDE", "inchikey": "FQPSGWSUVKBHSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)", "smiles": "CC(=C)C(N)=O"}, {"compound_id": 3245551, "pref_name": "6,6'-METHYLENEDI-2,4-XYLENOL", "inchikey": "FCIMDZFOYJBMLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O2/c1-10-5-12(3)16(18)14(7-10)9-15-8-11(2)6-13(4)17(15)19/h5-8,18-19H,9H2,1-4H3", "smiles": "Cc1cc(Cc2c(O)c(C)cc(C)c2)c(O)c(C)c1"}, {"compound_id": 3209334, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXAHEPTACOSAN-1-OL", "inchikey": "MRYUNSQWOFCASZ-UHFFFAOYSA-N", "smiles": "CCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3256676, "pref_name": "N,N'-DIALLYL-6-CHLORO-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "JVNONOVWALQTEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12ClN5/c1-3-5-11-8-13-7(10)14-9(15-8)12-6-4-2/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)", "smiles": "Clc1nc(NCC=C)nc(NCC=C)n1"}, {"compound_id": 3243300, "pref_name": "6-PHENYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "GZVHEAJQGPRDLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)", "smiles": "Nc1nc(N)nc(n1)-c1ccccc1"}, {"compound_id": 3248565, "pref_name": "1,2-DIFLUORO-4,5-DIMETHOXYBENZENE", "inchikey": "WWAOVLXLTJXDGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8F2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3", "smiles": "COc1cc(F)c(F)cc1OC"}, {"compound_id": 3227834, "pref_name": "2-(2-BROMOETHYL)-1,3-DIOXANE", "inchikey": "WMDHQEHPOVOEOG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11BrO2/c7-3-2-6-8-4-1-5-9-6/h6H,1-5H2", "smiles": "BrCCC1OCCCO1"}, {"compound_id": 3233993, "pref_name": "SURITOZOLE", "inchikey": "IWDUZEHNLHFBRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10FN3S/c1-13-9(12-14(2)10(13)15)7-4-3-5-8(11)6-7/h3-6H,1-2H3", "smiles": "CN1N=C(N(C)C1=S)c2cccc(F)c2"}, {"compound_id": 3427325, "pref_name": "6-CHLOROFLAVONE", "inchikey": "IFNDLWHUYFSXBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H", "smiles": "Clc1ccc2OC(=CC(=O)c2c1)c3ccccc3"}, {"compound_id": 3446972, "pref_name": "5-(3-CHLOROPHENYL)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "NGUFILSIVAEODZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5ClN2OS/c9-6-3-1-2-5(4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)", "smiles": "Sc1oc(nn1)c2cccc(Cl)c2"}, {"compound_id": 3255163, "pref_name": "2,8-DICHLORODIBENZOFURAN", "inchikey": "IVVRJIDVYSPKFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H", "smiles": "ClC1=CC=C2OC3=CC=C(Cl)C=C3C2=C1;Clc1ccc2oc3ccc(Cl)cc3c2c1"}, {"compound_id": 3227042, "pref_name": "3,5-DIMETHYLPIPERIDINE", "inchikey": "IDWRJRPUIXRFRX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15N/c1-6-3-7(2)5-8-4-6/h6-8H,3-5H2,1-2H3", "smiles": "N1CC(C)CC(C)C1"}, {"compound_id": 3194543, "pref_name": "C16 ALCOHOL, 7 EO, 3 PO", "inchikey": "FAUPBLYRUACLTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H80O11/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-47-34-37(2)49-36-39(4)50-35-38(3)48-33-32-46-31-30-45-29-28-44-27-26-43-25-24-42-23-22-41-21-19-40/h37-40H,5-36H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCCOCC(OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3220062, "pref_name": "3-(DIETHYLAMINO)PROPIOPHENONE", "inchikey": "YZTCGYARZGKANI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO/c1-3-14(4-2)11-10-13(15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3", "smiles": "CCN(CC)CCC(=O)c1ccccc1"}, {"compound_id": 3203237, "pref_name": "TRIMETHYLOLPROPANE TRISORBATE", "inchikey": "PCHCYDHTWIHPGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O6/c1-5-9-12-15-21(25)28-18-24(8-4,19-29-22(26)16-13-10-6-2)20-30-23(27)17-14-11-7-3/h5-7,9-17H,8,18-20H2,1-4H3", "smiles": "CCC(COC(=O)C=CC=CC)(COC(=O)C=CC=CC)COC(=O)C=CC=CC"}, {"compound_id": 3222397, "pref_name": "4-[[4-CHLORO-6-(ETHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-2-[2-[1-(2-CHLOROPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]DIAZENYL]-BENZENESULFONIC ACID SODIUM SALT (1:1)", "inchikey": "ZRKRRDOFGCIERT-UHFFFAOYNA-M", "inchi": "InChI=1/C27H23Cl2N9O4S.Na/c1-3-37(18-9-5-4-6-10-18)27-32-25(29)31-26(33-27)30-17-13-14-22(43(40,41)42)20(15-17)34-35-23-16(2)36-38(24(23)39)21-12-8-7-11-19(21)28;/h4-15,23H,3H2,1-2H3,(H,40,41,42)(H,30,31,32,33);/q;+1/p-1", "smiles": "CCN(c1ccccc1)c1nc(Cl)nc(Nc2ccc(c(c2)N=Nc2c(C)nn(c2O)-c2ccccc2Cl)S(O)(=O)=O)n1"}, {"compound_id": 3252013, "pref_name": "N-BENZYL-2-(2-METHOXYPHENOXY)ETHYLAMINE", "inchikey": "SZDYRZVWNVIYGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO2/c1-18-15-9-5-6-10-16(15)19-12-11-17-13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3", "smiles": "COc1ccccc1OCCNCc1ccccc1"}, {"compound_id": 2125240, "pref_name": "SIMVASTATIN", "inchikey": "RYMZZMVNJRMUDD-HGQWONQESA-N", "inchi": "InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1", "smiles": "CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21"}, {"compound_id": 3204665, "pref_name": "TRANS-4-HEXENAL", "inchikey": "DPCMFIRORYQTCL-NSCUHMNNSA-N", "inchi": "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-3,6H,4-5H2,1H3/b3-2+", "smiles": "O=CCC/C=C/C;C/C=C/CCC=O"}, {"compound_id": 3244109, "pref_name": "BETA_ARTEETHER", "inchikey": "AGXLQRPCBKYRSR-JWETUGRJSA-N", "inchi": "InChI=1S/C18H30O5/c1-5-19-15-12(3)14-9-8-11(2)13-7-6-10-17(4)21-16(20-15)18(13,14)23-22-17/h11-16H,5-10H2,1-4H3/t11-,12-,13+,14+,15+,16-,17+,18+/m1/s1", "smiles": "CCO[C@@H]1[C@H](C)[C@@H]2CC[C@@H](C)[C@@H]3CCC[C@@]4(C)O[C@H]([C@@]23OO4)O1"}, {"compound_id": 3239054, "pref_name": "4-METHYL-2-VINYL-1,3-DIOXANE", "inchikey": "VHBVURHYXATORH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-3-7-8-5-4-6(2)9-7/h3,6-7H,1,4-5H2,2H3", "smiles": "O1CCC(OC1C=C)C"}, {"compound_id": 2124744, "pref_name": "NEBIVOLOL HYDROCHLORIDE", "inchikey": "JWEXHQAEWHKGCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H", "smiles": "Cl.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1"}, {"compound_id": 2319706, "pref_name": "RASEGLURANT", "inchikey": "MEDCLNYIYBERKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13FN2/c1-10-8-11(2)18-14(15(10)17)7-6-12-4-3-5-13(16)9-12/h3-5,8-9H,17H2,1-2H3", "smiles": "Cc1cc(C)c(N)c(C#Cc2cccc(F)c2)n1"}, {"compound_id": 2127389, "pref_name": "MITOXANTRONE", "inchikey": "KKZJGLLVHKMTCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2", "smiles": "O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21"}, {"compound_id": 3451688, "pref_name": "3-CHLORO-1-(2-CHLOROPHENYL)-4-(2-MERCAPTOQUINOLIN-3-YL)AZETIDIN-2-ONE", "inchikey": "GJOJEGXIFADNMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2N2OS/c19-12-6-2-4-8-14(12)22-16(15(20)18(22)23)11-9-10-5-1-3-7-13(10)21-17(11)24/h1-9,15-16H,(H,21,24)", "smiles": "Sc1nc2ccccc2cc1C3C(Cl)C(=O)N3c4ccccc4Cl"}, {"compound_id": 3231718, "pref_name": "N-(3-NITRO-4-QUINOLINE)MORPHOLINO-4-CARBOXAMIDINE", "inchikey": "UUJSXEHRMRPYEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5O3/c15-14(18-5-7-22-8-6-18)17-13-10-3-1-2-4-11(10)16-9-12(13)19(20)21/h1-4,9H,5-8H2,(H2,15,16,17)", "smiles": "NC(=Nc1c2ccccc2ncc1[N+]([O-])=O)N3CCOCC3"}, {"compound_id": 3234795, "pref_name": "PENTAFLUOROPROPIONYL FLUORIDE", "inchikey": "YLCLKCNTDGWDMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3F6O/c4-1(10)2(5,6)3(7,8)9", "smiles": "FC(=O)C(F)(F)C(F)(F)F"}, {"compound_id": 3226723, "pref_name": "OXAZOLE, 2,2'-(1,4-PHENYLENE)BIS[4-METHYL-5-PHENYL-", "inchikey": "VLDFXDUAENINOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N2O2/c1-17-23(19-9-5-3-6-10-19)29-25(27-17)21-13-15-22(16-14-21)26-28-18(2)24(30-26)20-11-7-4-8-12-20/h3-16H,1-2H3", "smiles": "Cc1c(oc(n1)c1ccc(cc1)c1nc(C)c(o1)c1ccccc1)c1ccccc1"}, {"compound_id": 3240214, "pref_name": "OCTANEDIOIC ACID, DIMETHYL ESTER", "inchikey": "LNLCRJXCNQABMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3", "smiles": "COC(=O)CCCCCCC(=O)OC"}, {"compound_id": 3443516, "pref_name": "N-(2-HYDROXYETHYL)-4-METHYL-1,3-DIOXO-2-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLINE-8-SULFONAMIDE", "inchikey": "KKNPMQMHKRHQAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O5S/c1-10-17-18(21(28)19(20(17)27)16-11(2)24-25(4)12(16)3)14-9-13(5-6-15(14)23-10)31(29,30)22-7-8-26/h5-6,9,19,22,26H,7-8H2,1-4H3", "smiles": "Cc1nc2ccc(cc2c3C(=O)C(C(=O)c13)c4c(C)nn(C)c4C)S(=O)(=O)NCCO"}, {"compound_id": 3209133, "pref_name": "TRIFLUORO(1,1,2,2-TETRAFLUORO-2-IODOETHOXY)ETHYLENE", "inchikey": "OURRZLCUWZZPKV-UHFFFAOYSA-N", "inchi": "InChI=1/C4F7IO/c5-1(6)2(7)13-4(10,11)3(8,9)12", "smiles": "FC(F)=C(F)OC(F)(F)C(F)(F)I"}, {"compound_id": 3232399, "pref_name": "2,3B-METHANO-3BH-CYCLOPENTA[1,3]CYCLOPROPA[1,2]BENZENE-4-METHANOL, OCTAHYDRO-7,7,8,8-TETRAMETHYL-", "inchikey": "SJFICIAGRWSYBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-13(2)6-5-10(9-17)16-12-7-11(14(16,3)4)8-15(12,13)16/h10-12,17H,5-9H2,1-4H3", "smiles": "CC1(C)CCC(CO)C23C4CC(CC124)C3(C)C"}, {"compound_id": 3260319, "pref_name": "4-VINYLANILINE", "inchikey": "LBSXSAXOLABXMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N/c1-2-7-3-5-8(9)6-4-7/h2-6H,1,9H2", "smiles": "Nc1ccc(C=C)cc1"}, {"compound_id": 3193732, "pref_name": "A-METHYLPHENETHYL ISOTHIOCYANATE", "inchikey": "AFKRLUUCCIMVQP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11NS/c1-9(11-8-12)7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3", "smiles": "S=C=NC(C)CC=1C=CC=CC1"}, {"compound_id": 3444338, "pref_name": "1-(1,3-DIPHENYLALLYLIDENE)-2-(2,4-DINITROPHENYL)HYDRAZONE ", "inchikey": "DOFSKZGGZIADCE-QDRLFBGFSA-N", "inchi": "InChI=1S/C21H16N4O4/c26-24(27)18-12-14-20(21(15-18)25(28)29)23-22-19(17-9-5-2-6-10-17)13-11-16-7-3-1-4-8-16/h1-15,23H/b13-11+,22-19-", "smiles": "[O-][N+](=O)c1ccc(N\\N=C(\\C=C\\c2ccccc2)/c3ccccc3)c(c1)[N+](=O)[O-]"}, {"compound_id": 3203054, "pref_name": "SPIROHYDANTOIN MUSTARD", "inchikey": "QNKJFXARIMSDBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23Cl2N3O2/c15-6-8-18(9-7-16)10-11-19-12(20)14(17-13(19)21)4-2-1-3-5-14/h1-11H2,(H,17,21)", "smiles": "ClCCN(CCCl)CCN1C(=O)NC2(CCCCC2)C1=O"}, {"compound_id": 3451183, "pref_name": "1-(3-[3-{4-(2-CHLOROBENZOYL)PIPERAZIN-1-YL}PROPOXY]PHENYL)ETHANONE", "inchikey": "IGVLXWKHDBYTCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClN2O3/c1-17(26)18-6-4-7-19(16-18)28-15-5-10-24-11-13-25(14-12-24)22(27)20-8-2-3-9-21(20)23/h2-4,6-9,16H,5,10-15H2,1H3", "smiles": "CC(=O)c1cccc(OCCCN2CCN(CC2)C(=O)c3ccccc3Cl)c1"}, {"compound_id": 3447472, "pref_name": "2-NITROMETHYLENE-1-[{(4-METHYL)TETRAHYDRO-3-FURYL}METHYL]HEXAHYDROPYRIMIDINE", "inchikey": "ZYCANBPHYXSTKJ-IZZDOVSWSA-N", "inchi": "InChI=1S/C11H19N3O3/c1-9-7-17-8-10(9)5-13-4-2-3-12-11(13)6-14(15)16/h6,9-10,12H,2-5,7-8H2,1H3/b11-6+", "smiles": "CC1COCC1CN2CCCN/C/2=C\\[N+](=O)[O-]"}, {"compound_id": 3212750, "pref_name": "ISOACITRETIN", "inchikey": "IHUNBGSDBOWDMA-UGOGCBOOSA-N", "inchi": "InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12-", "smiles": "COc1cc(C)c(C=CC(C)=CC=CC(C)=C/C(O)=O)c(C)c1C"}, {"compound_id": 3427837, "pref_name": "1-(5-BROMOPYRIDIN-2-YL)-3-(2,6-DIFLUOROPHENETHYL)THIOUREA ", "inchikey": "TWONRKIIQCCNQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12BrF2N3S/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21)", "smiles": "Fc1cccc(F)c1CC\\N=C(/S)\\Nc2ccc(Br)cn2"}, {"compound_id": 3221354, "pref_name": "5,6-DIMETHYLBENZOFURAN", "inchikey": "WPTWOMTZGUIVFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O/c1-7-5-9-3-4-11-10(9)6-8(7)2/h3-6H,1-2H3", "smiles": "Cc1c(C)cc2ccoc2c1"}, {"compound_id": 3456318, "pref_name": "(E)-2-(5-FLUORO-2-PHENOXYPHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "UONCURNTBHRWRW-XDJHFCHBSA-N", "inchi": "InChI=1S/C16H15FN2O3/c1-18-16(20)15(19-21-2)13-10-11(17)8-9-14(13)22-12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,20)/b19-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1cc(F)ccc1Oc2ccccc2"}, {"compound_id": 3437452, "pref_name": "1-(2,4-DINITRO-PHENYL)-3-NAPHTHALEN-1-YL-5-(4-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "BUNLUGGFABLCBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17N5O6/c31-28(32)18-10-8-17(9-11-18)24-15-22(21-7-3-5-16-4-1-2-6-20(16)21)26-27(24)23-13-12-19(29(33)34)14-25(23)30(35)36/h1-14,24H,15H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2CC(=NN2c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])c4cccc5ccccc45"}, {"compound_id": 3446001, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(ACETYLOXY)-15-{[(2R,3R)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}-3-(FURAN-2-YL)-2-HYDROXYPROPANOYL]OXY}-1,9,12-TRIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "QEUQZUPMUQTGLW-VHVZMIMOSA-N", "inchi": "InChI=1S/C41H51NO15/c1-20-24(54-35(49)30(46)28(23-15-12-16-52-23)42-36(50)57-37(3,4)5)18-41(51)33(55-34(48)22-13-10-9-11-14-22)31-39(8,32(47)29(45)27(20)38(41,6)7)25(44)17-26-40(31,19-53-26)56-21(2)43/h9-16,24-26,28-31,33,44-46,51H,17-19H2,1-8H3,(H,42,50)/t24-,25-,26+,28-,29+,30+,31-,33-,39+,40-,41+/m0/s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6occc6)C(=C([C@@H](O)C3=O)C5(C)C)C"}, {"compound_id": 3195170, "pref_name": "BUTANE, 1,4-BIS(ETHENYLOXY)-", "inchikey": "MWZJGRDWJVHRDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-9-7-5-6-8-10-4-2/h3-4H,1-2,5-8H2", "smiles": "C=COCCCCOC=C"}, {"compound_id": 3238993, "pref_name": "PROLINE BETAINE", "inchikey": "XULZWQRXYTVUTE-ZETCQYMHSA-O", "inchi": "InChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1", "smiles": "C[N+]1(C)CCCC[C@H]1C([O-])=O"}, {"compound_id": 3432801, "pref_name": "(+)-CRYPTOSPORIPSIN", "inchikey": "VFXXEEUGYINLKM-KHSHYHJCSA-N", "inchi": "InChI=1S/C10H10Cl2O4/c1-3-4-5-6(11)7(13)8(12)10(5,15)9(14)16-2/h3-4,8,15H,1-2H3/b4-3+/t8-,10-/m1/s1", "smiles": "COC(=O)[C@]1(O)[C@H](Cl)C(=O)C(=C1\\C=C\\C)Cl"}, {"compound_id": 3239354, "pref_name": "DIGLYCERYL MONOOLEATE", "inchikey": "BKZCZANSHGDPSH-UHFFFAOYSA-N", "inchi": "InChI=1/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3", "smiles": "O=C(OCC(O)COCC(O)CO)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3237184, "pref_name": "UROTHION", "inchikey": "RPUOVNROVSNPBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N5O3S2/c1-20-7-4-10(21-6(7)3(18)2-17)14-8-5(13-4)9(19)16-11(12)15-8/h3,17-18H,2H2,1H3,(H3,12,14,15,16,19)", "smiles": "CSc1c(sc2nc3NC(=NC(=O)c3nc12)N)C(O)CO"}, {"compound_id": 3201675, "pref_name": "BUTYL CYANOACETATE", "inchikey": "DJACTCNGCHPGOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3", "smiles": "CCCCOC(=O)CC#N"}, {"compound_id": 3227753, "pref_name": "1-PENTADECYNE", "inchikey": "DONJGKADZJEXRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h1H,4-15H2,2H3", "smiles": "CCCCCCCCCCCCCC#C"}, {"compound_id": 3199264, "pref_name": "1-METHYL-3-PROPYLBENZENE", "inchikey": "QUEBYVKXYIKVSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3", "smiles": "CCCc1cc(C)ccc1"}, {"compound_id": 2319741, "pref_name": "POTASSIUM BROMIDE", "inchikey": "IOLCXVTUBQKXJR-UHFFFAOYSA-M", "inchi": "InChI=1S/BrH.K/h1H;/q;+1/p-1", "smiles": "[Br-].[K+]"}, {"compound_id": 3203770, "pref_name": "22,23-DIHYDROAVERMECTIN B1A", "inchikey": "AZSNMRSAGSSBNP-UHFFFAOYSA-N", "smiles": "CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C43O)O2"}, {"compound_id": 3225849, "pref_name": "1,4-DIACETYLTETRAHYDROIMIDAZO[4,5-D]IMIDAZOLE-2,5(1H,3H)-DIONE", "inchikey": "ZUDDCMCOKPAHPV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N4O4/c1-3(13)11-5-6(10-7(11)15)12(4(2)14)8(16)9-5/h5-6H,1-2H3,(H,9,16)(H,10,15)", "smiles": "O=C1NC2N(C(=O)NC2N1C(=O)C)C(=O)C"}, {"compound_id": 3446766, "pref_name": "N-(3,4-DICHLOROBENZYL)DODECANAMIDE", "inchikey": "ZOZRRGJVMWHTIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29Cl2NO/c1-2-3-4-5-6-7-8-9-10-11-19(23)22-15-16-12-13-17(20)18(21)14-16/h12-14H,2-11,15H2,1H3,(H,22,23)", "smiles": "CCCCCCCCCCCC(=O)NCc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3261467, "pref_name": "4-MORPHOLINEPROPANENITRILE", "inchikey": "WXVKGHVDWWXBJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O/c8-2-1-3-9-4-6-10-7-5-9/h1,3-7H2", "smiles": "N#CCCN1CCOCC1"}, {"compound_id": 3243904, "pref_name": "ISOPROPYL ACETATE", "inchikey": "JMMWKPVZQRWMSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3", "smiles": "CC(C)OC(C)=O"}, {"compound_id": 3216856, "pref_name": "1-METHYL-4-[2-(3-NITROPHENYL)VINYL]CINNOLINIUM TOLUENE-P-SULPHONATE", "inchikey": "IQPKZDLCDCFIOS-RRABGKBLSA-M", "inchi": "InChI=1/C17H14N3O2.C7H8O3S/c1-19-17-8-3-2-7-16(17)14(12-18-19)10-9-13-5-4-6-15(11-13)20(21)22;1-6-2-4-7(5-3-6)11(8,9)10/h2-12H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=[N+]([O-])C=1C=CC=C(C=CC2=CN=[N+](C=3C=CC=CC23)C)C1.O=S(=O)([O-])C1=CC=C(C=C1)C"}, {"compound_id": 2322301, "pref_name": "AZD-6482", "inchikey": "IRTDIKMSKMREGO-OAHLLOKOSA-N", "inchi": "InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1", "smiles": "Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1"}, {"compound_id": 3244115, "pref_name": "3'-IODOACETANILIDE", "inchikey": "AMUUVYMMGLMBIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8INO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)", "smiles": "CC(=O)Nc1cc(I)ccc1"}, {"compound_id": 3233277, "pref_name": "PROPISERGIDE", "inchikey": "XUKAVPATXGYVKJ-OLTOQGTGSA-N", "inchi": "InChI=1S/C20H25N3O2/c1-12(11-24)21-20(25)14-7-16-15-5-4-6-17-19(15)13(9-22(17)2)8-18(16)23(3)10-14/h4-7,9,12,14,18,24H,8,10-11H2,1-3H3,(H,21,25)/t12?,14-,18-/m1/s1", "smiles": "CC(CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34"}, {"compound_id": 3450513, "pref_name": "(E/Z)-7-(2-CHLOROPHENYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOLE-3-CARBALDEHYDE O-ALLYL OXIME", "inchikey": "YLPCIMUHPZSAOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2O3/c1-2-8-21-18-10-14-12-7-9-20-16(15(12)19-22-14)11-5-3-4-6-13(11)17/h2-6,10,16H,1,7-9H2", "smiles": "Clc1ccccc1C2OCCc3c(onc23)\\C=N\\OCC=C"}, {"compound_id": 3433796, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL METHYL OXALATE", "inchikey": "GXODGJXGAHKZSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9BrClF3N2O4/c1-26-14(24)15(25)27-7-23-12(8-2-4-9(18)5-3-8)10(6-22)11(17)13(23)16(19,20)21/h2-5H,7H2,1H3", "smiles": "COC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3243743, "pref_name": "4,4'-(3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS[3-BROMO-2,5-DIMETHYLPHENOL] S,S-DIOXIDE", "inchikey": "UPGCKQSJVVNCRM-UHFFFAOYSA-N", "inchi": "InChI=1/C23H20Br2O5S/c1-11-9-16(26)13(3)21(24)19(11)23(20-12(2)10-17(27)14(4)22(20)25)15-7-5-6-8-18(15)31(28,29)30-23/h5-10,26-27H,1-4H3", "smiles": "O=S1(=O)OC(C=2C=CC=CC21)(C3=C(Br)C(=C(O)C=C3C)C)C4=C(Br)C(=C(O)C=C4C)C"}, {"compound_id": 3214191, "pref_name": "CYCLOPROPANECARBONITRILE", "inchikey": "AUQDITHEDVOTCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2", "smiles": "N#CC1CC1"}, {"compound_id": 3451506, "pref_name": "[2-(1-BENZOFURAN-2-YL)QUINOLIN-4-YL](2-METHYL-1HIMIDAZOL-1-YL)METHANONE", "inchikey": "DZMCNTMPCSQNEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15N3O2/c1-14-23-10-11-25(14)22(26)17-13-19(24-18-8-4-3-7-16(17)18)21-12-15-6-2-5-9-20(15)27-21/h2-13H,1H3", "smiles": "Cc1nccn1C(=O)c2cc(nc3ccccc23)c4oc5ccccc5c4"}, {"compound_id": 3241182, "pref_name": "6-TERT-BUTYL-4-(MORPHOLINOMETHYL)-2,3-XYLENOL", "inchikey": "XWSQFJVVYKOGEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO2/c1-12-13(2)16(19)15(17(3,4)5)10-14(12)11-18-6-8-20-9-7-18/h10,19H,6-9,11H2,1-5H3", "smiles": "Cc1c(C)c(O)c(cc1CN1CCOCC1)C(C)(C)C"}, {"compound_id": 3455056, "pref_name": "BENZOIC ACID(1R,5S,6R,7S,8R,9R,12R)-5,6,12-TRIACETOXY-8-ACETYL-2,10,10-TRIMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-7-YL ESTER", "inchikey": "PTSDVZIOSWKLID-JPXQEMOSSA-N", "inchi": "InChI=1S/C29H36O10/c1-15-13-14-21(35-17(3)31)29(38-19(5)33)24(37-26(34)20-11-9-8-10-12-20)22(16(2)30)23-25(36-18(4)32)28(15,29)39-27(23,6)7/h8-12,15,21-25H,13-14H2,1-7H3/t15?,21-,22+,23+,24-,25+,28+,29+/m0/s1", "smiles": "CC1CC[C@H](OC(=O)C)[C@@]2(OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@@H]([C@@H]4[C@@H](OC(=O)C)[C@]12OC4(C)C)C(=O)C"}, {"compound_id": 3194356, "pref_name": "BENZOIC ACID, 2-(ETHYLIDENEAMINO)-, METHYL ESTER", "inchikey": "CARKMBGHKLICNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c1-3-11-9-7-5-4-6-8(9)10(12)13-2/h3-7H,1-2H3/b11-3-", "smiles": "COC(=O)c1c(cccc1)N=CC"}, {"compound_id": 2124245, "pref_name": "ICOSAPENT ETHYL", "inchikey": "SSQPWTVBQMWLSZ-AAQCHOMXSA-N", "inchi": "InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC"}, {"compound_id": 3240998, "pref_name": "4,5-DIBROMO-2-(4-NITROPHENOXY)ANISOLE", "inchikey": "RJPFFSWADWMPCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Br2NO4/c1-19-12-6-10(14)11(15)7-13(12)20-9-4-2-8(3-5-9)16(17)18/h2-7H,1H3", "smiles": "COc1c(Oc2ccc(cc2)[N+](=O)[O-])cc(Br)c(Br)c1"}, {"compound_id": 3220796, "pref_name": "(+)-D-CADINENE", "inchikey": "FUCYIEXQVQJBKY-ZFWWWQNUSA-N", "inchi": "InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/s2", "smiles": "CC(C)[C@@H]1CCC(C)=C2CCC(C)=C[C@@H]12"}, {"compound_id": 3459417, "pref_name": "(5Z)-2-(4-(4-METHOXYPHENYL)THIAZOL-2-YLIMINO)-5-((1-METHYL-5-NITRO-1H-IMIDAZOL-2-YL)METHYLENE)THIAZOLIDIN-4-ONE", "inchikey": "OEGOOEQXQDBJAB-DHDCSXOGSA-N", "inchi": "InChI=1S/C19H15N5O4S2/c1-23-12(5-8-16(23)24(26)27)9-15-17(25)21-19(30-15)22-18-20-14(10-29-18)11-3-6-13(28-2)7-4-11/h3-10H,1-2H3,(H,20,21,22,25)/b15-9-", "smiles": "COc1ccc(cc1)c2csc(\\N=C\\3/NC(=O)\\C(=C\\c4ccc([N+](=O)[O-])n4C)\\S3)n2"}, {"compound_id": 2319068, "pref_name": "TAK-285", "inchikey": "ZYQXEVJIFYIBHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)", "smiles": "CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21"}, {"compound_id": 3212383, "pref_name": "BENZENEDIAZONIUM, 5-CHLORO-2-METHOXY-", "inchikey": "VPBQZZUDIGHCEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClN2O/c1-11-7-3-2-5(8)4-6(7)10-9/h2-4H,1H3/q+1", "smiles": "COc1ccc(Cl)cc1[N+]#N"}, {"compound_id": 3241238, "pref_name": "1-ETHYL-4-[(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]QUINOLINIUM IODIDE", "inchikey": "OVIKCIXFYVKSDD-UHFFFAOYSA-M", "inchi": "InChI=1/C21H21N2S.HI/c1-3-22-14-13-16(17-9-5-6-10-18(17)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].S1C=2C=CC=CC2N(C1=CC3=CC=[N+](C=4C=CC=CC34)CC)CC"}, {"compound_id": 3435044, "pref_name": "N'-CYANO-N-METHYL-N-((TETRAHYDROFURAN-3-YL)METHYL)ACETIMIDAMIDE", "inchikey": "NGGZUWLLIVCAQB-DHZHZOJOSA-N", "inchi": "InChI=1S/C9H15N3O/c1-8(11-7-10)12(2)5-9-3-4-13-6-9/h9H,3-6H2,1-2H3/b11-8+", "smiles": "CN(CC1CCOC1)\\C(=N\\C#N)\\C"}, {"compound_id": 3230194, "pref_name": "ETHYL METHYL SULFIDE", "inchikey": "WXEHBUMAEPOYKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3", "smiles": "CCSC"}, {"compound_id": 3430796, "pref_name": "2-(4-FLUOROBENZYL)BENZO[D]OXAZOL-5-AMINE", "inchikey": "MALNVLXZEIOIOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11FN2O/c15-10-3-1-9(2-4-10)7-14-17-12-8-11(16)5-6-13(12)18-14/h1-6,8H,7,16H2", "smiles": "Nc1ccc2oc(Cc3ccc(F)cc3)nc2c1"}, {"compound_id": 3259340, "pref_name": "BUTYLGUANIDINE MONOHYDROCHLORIDE", "inchikey": "PBWYKHZQEJXPAA-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13N3.ClH/c1-2-3-4-8-5(6)7;/h2-4H2,1H3,(H4,6,7,8);1H", "smiles": "Cl.N=C(N)NCCCC"}, {"compound_id": 3223872, "pref_name": "QUINOTOLAST N-GLUCURONIDE", "inchikey": "ZRRIOSTWOXCBKN-ARNOYJHMSA-N", "inchi": "InChI=1S/C23H20N6O10/c30-15-16(31)18(21(35)36)38-22(17(15)32)39-29-26-23(25-27-29)24-19(33)12-10-14(37-11-6-2-1-3-7-11)13-8-4-5-9-28(13)20(12)34/h1-10,15-18,22,30-32H,(H,35,36)(H,24,26,33)/t15-,16-,17+,18-,22-/m0/s1", "smiles": "c1ccc(cc1)Oc1cc(C(=O)N=c2nnn([nH]2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)c(=O)n2ccccc12"}, {"compound_id": 3211464, "pref_name": "BENZENE, 1,2-DICHLORO-4-(CHLOROMETHYL)-", "inchikey": "YZIFVWOCPGPNHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2", "smiles": "ClCc1cc(Cl)c(Cl)cc1"}, {"compound_id": 3228363, "pref_name": "4-BENZYL-1-ETHYLPIPERIDINE", "inchikey": "ZBKWFCQXPPFOLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N/c1-2-15-10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3", "smiles": "CCN1CCC(Cc2ccccc2)CC1"}, {"compound_id": 3441046, "pref_name": "METHYL 3,4-METHYLENEDIOXYBENZOATE", "inchikey": "QCHGUEIECOASJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c1-11-9(10)6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3", "smiles": "COC(=O)c1ccc2OCOc2c1"}, {"compound_id": 3225274, "pref_name": "SODIUM 2-[[4-[(4-HYDROXYPHENYL)AZO]PHENYL]AMINO]-5-NITROBENZENESULPHONATE", "inchikey": "CJNUNQHAMCRMMS-UHFFFAOYSA-M", "inchi": "InChI=1/C18H14N4O6S.Na/c23-16-8-5-14(6-9-16)21-20-13-3-1-12(2-4-13)19-17-10-7-15(22(24)25)11-18(17)29(26,27)28;/h1-11,19,23H,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC3=CC=C(O)C=C3)C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3436063, "pref_name": "7-OCTOXYHESPERETIN", "inchikey": "VPTLOSMEIJPNML-QFIPXVFZSA-N", "inchi": "InChI=1S/C24H30O6/c1-3-4-5-6-7-8-11-29-17-13-19(26)24-20(27)15-22(30-23(24)14-17)16-9-10-21(28-2)18(25)12-16/h9-10,12-14,22,25-26H,3-8,11,15H2,1-2H3/t22-/m0/s1", "smiles": "CCCCCCCCOc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(OC)c(O)c3"}, {"compound_id": 3238107, "pref_name": "2,2',3,3',4,4',6,6'-OCTABROMOBIPHENYL", "inchikey": "TUXCLUQAWBNRIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br8/c13-3-1-5(15)9(17)11(19)7(3)8-4(14)2-6(16)10(18)12(8)20/h1-2H", "smiles": "BrC1=CC(Br)=C(C(Br)=C1Br)C1=C(Br)C=C(Br)C(Br)=C1Br"}, {"compound_id": 3449865, "pref_name": "(S)-ETHYL 4-(3-(1-PHENYLETHYL)UREIDO)BENZOATE ", "inchikey": "BMKFJVDNUJETGX-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-3-23-17(21)15-9-11-16(12-10-15)20-18(22)19-13(2)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H2,19,20,22)/t13-/m0/s1", "smiles": "CCOC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1"}, {"compound_id": 3430965, "pref_name": "2-(4-METHOXYPHENYL)-4-PHENYL-1H-IMIDAZOLE ", "inchikey": "BUWHNKZFUTUGJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O/c1-19-14-9-7-13(8-10-14)16-17-11-15(18-16)12-5-3-2-4-6-12/h2-11H,1H3,(H,17,18)", "smiles": "COc1ccc(cc1)c2nc(c[nH]2)c3ccccc3"}, {"compound_id": 3457580, "pref_name": "4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "JGYUAJAJTMOGFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N5O/c1-8-11-12-9(15)14(8)5-2-4-13-6-3-10-7-13/h3,6-7H,2,4-5H2,1H3,(H,12,15)", "smiles": "CC1=NNC(=O)N1CCCn2ccnc2"}, {"compound_id": 3443998, "pref_name": "3-ETHYL-6-(3-(4-METHOXYPHENYL)CHROMAN-7-YLOXY)HEXAN-3-OL", "inchikey": "ZKLLERIBWHOWCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O4/c1-4-24(25,5-2)13-6-14-27-22-12-9-19-15-20(17-28-23(19)16-22)18-7-10-21(26-3)11-8-18/h7-12,16,20,25H,4-6,13-15,17H2,1-3H3", "smiles": "CCC(O)(CC)CCCOc1ccc2CC(COc2c1)c3ccc(OC)cc3"}, {"compound_id": 2125887, "pref_name": "AVIBACTAM", "inchikey": "NDCUAPJVLWFHHB-UHNVWZDZSA-N", "inchi": "InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1", "smiles": "NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O"}, {"compound_id": 3255165, "pref_name": "2,2'-(VINYLENEBIS((3-SULPHO-4,1-PHENYLENE)IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)(METHYLIMINO)(1-HYDROXY-3-SULPHONAPHTHALENE-6,2-DIYL)AZO))BIS(NAPHTHALENE-1,5-DISULPHONIC) ACID", "inchikey": "IUYVQTSRRZICKL-FWZIHMHMSA-N", "inchi": "InChI=1S/C62H44Cl2N14O26S8/c1-77(35-15-17-37-31(23-35)25-49(109(93,94)95)51(53(37)79)75-73-43-21-19-39-41(55(43)111(99,100)101)5-3-7-45(39)105(81,82)83)61-69-57(63)67-59(71-61)65-33-13-11-29(47(27-33)107(87,88)89)9-10-30-12-14-34(28-48(30)108(90,91)92)66-60-68-58(64)70-62(72-60)78(2)36-16-18-38-32(24-36)26-50(110(96,97)98)52(54(38)80)76-74-44-22-20-40-42(56(44)112(102,103)104)6-4-8-46(40)106(84,85)86/h3-28,79-80H,1-2H3,(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,65,67,69,71)(H,66,68,70,72)/b10-9+,75-73+,76-74?", "smiles": "CN(C1=CC2=CC(=C(N=NC3=C(C4=C(C=C3)C(=CC=C4)S(O)(=O)=O)S(O)(=O)=O)C(O)=C2C=C1)S(O)(=O)=O)C1=NC(Cl)=NC(NC2=CC(=C(C=CC3=C(C=C(NC4=NC(=NC(Cl)=N4)N(C)C4=CC5=CC(=C(N=NC6=C(C7=C(C=C6)C(=CC=C7)S(O)(=O)=O)S(O)(=O)=O)C(O)=C5C=C4)S(O)(=O)=O)C=C3)S(O)(=O)=O)C=C2)S(O)(=O)=O)=N1"}, {"compound_id": 3194069, "pref_name": "2-BUTENOIC ACID, 2,6-DINITRO-4-OCTYLPHENYL ESTER", "inchikey": "SPFTUJJHNQXNEY-ONNFQVAWSA-N", "inchi": "InChI=1S/C18H24N2O6/c1-3-5-6-7-8-9-11-14-12-15(19(22)23)18(16(13-14)20(24)25)26-17(21)10-4-2/h4,10,12-13H,3,5-9,11H2,1-2H3/b10-4+", "smiles": "CCCCCCCCc1cc(c(OC(=O)C=CC)c(c1)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3251586, "pref_name": "HYDROXYACETILDENAFIL", "inchikey": "RZVZQPAGIOECPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N6O4/c1-4-6-19-22-23(29(3)28-19)25(34)27-24(26-22)18-15-17(7-8-21(18)35-5-2)20(33)16-31-11-9-30(10-12-31)13-14-32/h7-8,15,32H,4-6,9-14,16H2,1-3H3,(H,26,27,34)", "smiles": "CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CN1CCN(CC1)CCO)C"}, {"compound_id": 3435025, "pref_name": "N5-BENZYL-3-((4-CHLOROPHENYLSULFONYL)METHYL)-N4-ISOPROPYLISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "XBOFYQBRDVQGTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN3O5S/c1-14(2)25-21(27)19-18(13-32(29,30)17-10-8-16(23)9-11-17)26-31-20(19)22(28)24-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,24,28)(H,25,27)", "smiles": "CC(C)NC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3258054, "pref_name": "2-HYDRAZINOPYRIDINE", "inchikey": "NWELCUKYUCBVKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3/c6-8-5-3-1-2-4-7-5/h1-4H,6H2,(H,7,8)", "smiles": "NNc1ncccc1"}, {"compound_id": 3432487, "pref_name": "INUROYLEANOL", "inchikey": "ACKWWYIXLTYJCG-ZSEKCTLFSA-N", "inchi": "InChI=1S/C21H30O4/c1-11(2)14-17(23)15-12(22)10-13-20(3,4)8-7-9-21(13,5)16(15)18(24)19(14)25-6/h11,13,23-24H,7-10H2,1-6H3/t13-,21-/m0/s1", "smiles": "COc1c(O)c2c(C(=O)C[C@H]3C(C)(C)CCC[C@]23C)c(O)c1C(C)C"}, {"compound_id": 3217018, "pref_name": "N-(P-TOLYLSULPHONYL)-L-GLUTAMIC ACID", "inchikey": "KKOZKXBAPIYWAT-JTQLQIEISA-N", "inchi": "InChI=1/C12H15NO6S/c1-8-2-4-9(5-3-8)20(18,19)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)", "smiles": "O=C(O)CCC(NS(=O)(=O)C1=CC=C(C=C1)C)C(=O)O"}, {"compound_id": 3262153, "pref_name": "2-NITROPYRIDIN-3-OL", "inchikey": "QBPDSKPWYWIHGA-UHFFFAOYSA-N", "inchi": "InChI=1/C5H4N2O3/c8-4-2-1-3-6-5(4)7(9)10/h1-3,8H", "smiles": "O=[N+]([O-])C1=NC=CC=C1O"}, {"compound_id": 3218606, "pref_name": "SYDNOPHEN", "inchikey": "VPBGAOSIIWRFIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3O/c1-9(14-8-11(12)15-13-14)7-10-5-3-2-4-6-10/h2-6,9,12-13H,7-8H2,1H3", "smiles": "[Cl-].CC(Cc1ccccc1)N2[NH2+]OC(=C2)N"}, {"compound_id": 3216463, "pref_name": "3-AMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-CARBOXYLIC ACID", "inchikey": "SSONOLLEQNJAFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9NO4/c16-12-6-10-9(5-11(12)15(19)20)13(17)7-3-1-2-4-8(7)14(10)18/h1-6H,16H2,(H,19,20)", "smiles": "Nc1c(cc2C(=O)c3c(cccc3)C(=O)c2c1)C(=O)O"}, {"compound_id": 3213683, "pref_name": "DIISOOCTYL PHENYL PHOSPHATE", "inchikey": "NQOFUSUDAMVORD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H39O4P/c1-20(2)14-8-6-12-18-24-27(23,26-22-16-10-5-11-17-22)25-19-13-7-9-15-21(3)4/h5,10-11,16-17,20-21H,6-9,12-15,18-19H2,1-4H3", "smiles": "CC(C)CCCCCOP(=O)(OCCCCCC(C)C)Oc1ccccc1"}, {"compound_id": 3432564, "pref_name": "IMAZAMOX", "inchikey": "NUPJIGQFXCQJBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)", "smiles": "COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(=O)O"}, {"compound_id": 3214953, "pref_name": "BIS{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHYL} SUCCINATE", "inchikey": "NRQGQYQDHVOAGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O10/c1-21-5-7-23-9-11-25-13-15-27-17(19)3-4-18(20)28-16-14-26-12-10-24-8-6-22-2/h3-16H2,1-2H3", "smiles": "COCCOCCOCCOC(=O)CCC(=O)OCCOCCOCCOC"}, {"compound_id": 3446295, "pref_name": "(2S,3R)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(1-(4-BROMOPHENETHYL)-3-(4-CHLOROPHENYL)UREIDO)-3-METHYLPENTANAMIDE", "inchikey": "WHNKPOQMOVUBTE-OYEDPTPNSA-N", "inchi": "InChI=1S/C38H46BrClN4O7/c1-5-23(2)31(44(20-19-24-11-13-26(39)14-12-24)37(47)42-28-17-15-27(40)16-18-28)35(46)43-29(21-30(41)45)32-33(48-22-25-9-7-6-8-10-25)34-36(49-32)51-38(3,4)50-34/h6-18,23,29,31-34,36H,5,19-22H2,1-4H3,(H2,41,45)(H,42,47)(H,43,46)/t23-,29+,31+,32+,33-,34+,36+/m1/s1", "smiles": "CC[C@@H](C)[C@H](N(CCc1ccc(Br)cc1)C(=O)Nc2ccc(Cl)cc2)C(=O)N[C@@H](CC(=O)N)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5"}, {"compound_id": 3444730, "pref_name": "3-(2-CHLOROPHENYL)-1-(5-METHYLFURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "SDCALMFZOQVOKD-BQYQJAHWSA-N", "inchi": "InChI=1S/C14H11ClO2/c1-10-6-9-14(17-10)13(16)8-7-11-4-2-3-5-12(11)15/h2-9H,1H3/b8-7+", "smiles": "Cc1oc(cc1)C(=O)\\C=C\\c2ccccc2Cl"}, {"compound_id": 3243909, "pref_name": "RIFAMEXIL", "inchikey": "QTLQVMGAXZJADU-BWTJDRERSA-N", "inchi": "InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1", "smiles": "CCN(CC)c1sc2c3NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c3O)c(c2n1)c5C4=O)/C"}, {"compound_id": 3224915, "pref_name": "TERBUMETON", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)", "smiles": "c1(nc(nc(n1)OC)NCC)NC(C)(C)C"}, {"compound_id": 3248728, "pref_name": "1-(2-HYDROXY-1,1-DIMETHYLETHYL)BUTYL ISOBUTYRATE", "inchikey": "FFNFFJIEBFOUED-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O3/c1-6-7-10(12(4,5)8-13)15-11(14)9(2)3/h9-10,13H,6-8H2,1-5H3", "smiles": "O=C(OC(CCC)C(C)(C)CO)C(C)C"}, {"compound_id": 3205572, "pref_name": "COPPER CYANIDE", "inchikey": "DOBRDRYODQBAMW-UHFFFAOYSA-N", "inchi": "InChI=1/CN.Cu/c1-2;/q-1;+1", "smiles": "[Cu+].[C-]#N"}, {"compound_id": 3252837, "pref_name": "DIETHYL ETHYL(PHENYLTHIO)MALONATE", "inchikey": "MCHPGTVLOOEBQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O4S/c1-4-15(13(16)18-5-2,14(17)19-6-3)20-12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3", "smiles": "CCOC(=O)C(CC)(Sc1ccccc1)C(=O)OCC"}, {"compound_id": 3214361, "pref_name": "N-TERT-OCTYLACRYLAMIDE", "inchikey": "YRDNVESFWXDNSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO/c1-7-9(13)12-11(5,6)8-10(2,3)4/h7H,1,8H2,2-6H3,(H,12,13)", "smiles": "CC(C)(C)CC(C)(C)NC(=O)C=C"}, {"compound_id": 3445126, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL5-FLUORO-2-METHYLBENZOATE", "inchikey": "SVLWEJBJBCTQRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14FNO4/c1-11-6-7-12(19)10-15(11)18(23)24-9-8-20-16(21)13-4-2-3-5-14(13)17(20)22/h2-7,10H,8-9H2,1H3", "smiles": "Cc1ccc(F)cc1C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3195157, "pref_name": "ANTHRACENE, 9,10-BIS(PHENYLETHYNYL)-", "inchikey": "ZHBOFZNNPZNWGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H18/c1-3-11-23(12-4-1)19-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18H", "smiles": "c1ccc(cc1)C#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12"}, {"compound_id": 3432301, "pref_name": "6-FORMYLBENZO[C][1,2,5]OXADIAZOLE1-OXIDE", "inchikey": "AGMQJVNKQGJZFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O3/c10-4-5-1-2-6-7(3-5)9(11)12-8-6/h1-4H", "smiles": "[O-][n+]1onc2ccc(C=O)cc12"}, {"compound_id": 3197541, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(3-CHLOROPHENYL)AZO]-3-HYDROXY-N-PHENYL-", "inchikey": "MDODOQLFXACXDN-UHFFFAOYSA-N", "inchi": "InChI=1/C23H16ClN3O2/c24-16-8-6-11-18(14-16)26-27-21-19-12-5-4-7-15(19)13-20(22(21)28)23(29)25-17-9-2-1-3-10-17/h1-14,28H,(H,25,29)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC=4C=CC=C(Cl)C4)=C2O"}, {"compound_id": 3430446, "pref_name": "TRICIN", "inchikey": "HRGUSFBJBOKSML-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3", "smiles": "COc1cc(cc(OC)c1O)C2=CC(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 3442775, "pref_name": "3-(5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "YZSVDFZSHKXZSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClN4O2/c1-10-19-14-5-3-2-4-13(14)16(23)22(10)17-21-20-15(24-17)11-6-8-12(18)9-7-11/h2-9H,1H3", "smiles": "CC1=Nc2ccccc2C(=O)N1c3oc(nn3)c4ccc(Cl)cc4"}, {"compound_id": 3253444, "pref_name": "PHENALENE", "inchikey": "XDJOIMJURHQYDW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2", "smiles": "C=1C=C2C=CC=C3C2=C(C1)C=CC3"}, {"compound_id": 3261581, "pref_name": "5-NONANONE", "inchikey": "WSGCRAOTEDLMFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCC(=O)CCCC"}, {"compound_id": 3208993, "pref_name": "(METHYLCYCLOPENTADIENYL)TRICARBONYLMANGANESE", "inchikey": "YASXMYPVVIIRQH-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-6H,1H3", "smiles": "[Mn].[C-]#[O+].[C-]#[O+].[C-]#[O+].C[C-]1C=CC=C1"}, {"compound_id": 3444242, "pref_name": "4,6-BIS(M-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL MORPHOLINOCARBAMODITHIOATE", "inchikey": "MADJUHVGWFLCNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N7OS2/c1-15-5-3-7-17(13-15)23-19-25-20(24-18-8-4-6-16(2)14-18)27-21(26-19)32-22(31)28-29-9-11-30-12-10-29/h3-8,13-14H,9-12H2,1-2H3,(H,28,31)(H2,23,24,25,26,27)", "smiles": "Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(SC(=S)NN4CCOCC4)n2)c1"}, {"compound_id": 3193018, "pref_name": "BENPENOLISIN", "inchikey": "KLJMBTNEMQEFJF-GJUCXCGXSA-N", "inchi": "InChI=1S/C42H74N12O13S3/c1-40(2)25(37(62)63)52-33(68-40)22(44)30(57)47-16-10-7-13-19(43)28(55)50-20(14-8-11-17-48-31(58)23(45)34-53-26(38(64)65)41(3,4)69-34)29(56)51-21(36(60)61)15-9-12-18-49-32(59)24(46)35-54-27(39(66)67)42(5,6)70-35/h19-27,33-35,52-54H,7-18,43-46H2,1-6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,55)(H,51,56)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/t19?,20?,21?,22-,23-,24-,25+,26+,27+,33?,34?,35?/m1/s1", "smiles": "[K+].CC1(C)SC(N[C@H]1C(O)=O)[C@H](N)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)[C@@H](N)C2N[C@@H](C(O)=O)C(C)(C)S2)C(=O)NC(CCCCNC(=O)[C@@H](N)C3N[C@@H](C(O)=O)C(C)(C)S3)C(O)=O"}, {"compound_id": 3214189, "pref_name": "1-CYCLOHEXYLNAPHTHALENE", "inchikey": "RAYZALBEMJMGEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16/h4-6,9-13H,1-3,7-8H2", "smiles": "C1CCC(CC1)c1cccc2c1cccc2"}, {"compound_id": 3200542, "pref_name": "LOXANAST", "inchikey": "HARNFRANZLWZKO-XBXGTLAGSA-N", "inchi": "InChI=1S/C14H26O2/c1-11(2)5-4-6-12-7-9-14(3,10-8-12)13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)/t12-,14+", "smiles": "CC(CCC[C@H]1CC[C@](CC1)(C(=O)O)C)C"}, {"compound_id": 3448989, "pref_name": "N-{4-CHLOROBENZYLOXY)PHENYL}-3,4,5,6-TETRAHYDROISOPTHALIMIDE", "inchikey": "ZICKQBJSBFGVOX-ATJXCDBQSA-N", "inchi": "InChI=1S/C21H18ClNO3/c22-15-7-5-14(6-8-15)13-25-17-11-9-16(10-12-17)23-20-18-3-1-2-4-19(18)21(24)26-20/h5-12H,1-4,13H2/b23-20-", "smiles": "Clc1ccc(COc2ccc(cc2)\\N=C\\3/OC(=O)C4=C3CCCC4)cc1"}, {"compound_id": 3251531, "pref_name": "1-METHYLHEPTYL CYCLOPENT-2-ENE-1-ACETATE", "inchikey": "DGKKEXMAGIKVTE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-3-4-5-6-9-13(2)17-15(16)12-14-10-7-8-11-14/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3", "smiles": "O=C(OC(C)CCCCCC)CC1C=CCC1"}, {"compound_id": 3239395, "pref_name": "2,6-DICHLORO-M-CRESOL", "inchikey": "SXHLRMKATYCFRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c1-4-2-3-5(8)7(10)6(4)9/h2-3,10H,1H3", "smiles": "Cc1c(Cl)c(O)c(Cl)cc1"}, {"compound_id": 3226830, "pref_name": "4,4'-CARBONIMIDOYLBIS[N,N-DIETHYLANILINE] MONOHYDROCHLORIDE", "inchikey": "LQVYCDPEZPBOMT-UHFFFAOYSA-N", "inchi": "InChI=1/C21H29N3.ClH/c1-5-23(6-2)19-13-9-17(10-14-19)21(22)18-11-15-20(16-12-18)24(7-3)8-4;/h9-16,22H,5-8H2,1-4H3;1H", "smiles": "Cl.CCN(CC)c1ccc(cc1)C(=N)c2ccc(cc2)N(CC)CC"}, {"compound_id": 3205986, "pref_name": "3-DEOXY-ARABINO-HEXONIC ACID", "inchikey": "YGMNHEPVTNXLLS-VAYJURFESA-N", "inchi": "InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1", "smiles": "OC[C@@H](O)[C@@H](O)C[C@H](O)C(O)=O"}, {"compound_id": 3230532, "pref_name": "5-CHLORO-2-[2-[(5-CHLORO-3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]-3-ETHYLBENZOTHIAZOLIUM BROMIDE", "inchikey": "IRDCLYHXVTZGKY-UHFFFAOYSA-M", "inchi": "InChI=1/C23H23Cl2N2S2.BrH/c1-4-15(11-22-26(5-2)18-13-16(24)7-9-20(18)28-22)12-23-27(6-3)19-14-17(25)8-10-21(19)29-23;/h7-14H,4-6H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].ClC1=CC=C2SC(=CC(=CC=3SC=4C=CC(Cl)=CC4[N+]3CC)CC)N(C2=C1)CC"}, {"compound_id": 3216114, "pref_name": "OXAZAFONE", "inchikey": "PGOZOAJPDMEYFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O3/c1-21(10-11-23)13-18(24)22(2)17-9-8-15(20)12-16(17)19(25)14-6-4-3-5-7-14/h3-9,12,23H,10-11,13H2,1-2H3", "smiles": "CN(CCO)CC(=O)N(C)c1ccc(Cl)cc1C(=O)c2ccccc2"}, {"compound_id": 3432504, "pref_name": "2-PHENYL-3-ACETYL-5-(PYRIDIN-4-YL)-2,3-DIHYDRO-1,3,4-OXADIAZOLE ", "inchikey": "DVASYSZKJWOZAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O2/c1-11(19)18-15(13-5-3-2-4-6-13)20-14(17-18)12-7-9-16-10-8-12/h2-10,15H,1H3", "smiles": "CC(=O)N1N=C(OC1c2ccccc2)c3ccncc3"}, {"compound_id": 3216960, "pref_name": "CYCLOHEXANE-1,4-DIOL", "inchikey": "VKONPUDBRVKQLM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2", "smiles": "OC1CCC(O)CC1"}, {"compound_id": 3213382, "pref_name": "1,H,1H,2H,2H-PERFLUOROEICOSYL METHACRYLATE", "inchikey": "OWAQRMVKMUUGIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H9F37O2/c1-5(2)6(62)63-4-3-7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)17(45,46)18(47,48)19(49,50)20(51,52)21(53,54)22(55,56)23(57,58)24(59,60)61/h1,3-4H2,2H3", "smiles": "C(OC(C(=C)C)=O)CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3258456, "pref_name": "BENZENE, 1-(BROMOMETHYL)-3-NITRO-", "inchikey": "LNWXALCHPJANMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2", "smiles": "[O-][N+](=O)c1cc(CBr)ccc1"}, {"compound_id": 3250168, "pref_name": "3,3-DICHLOROPENTANE-2,4-DIONE", "inchikey": "WWTZHEACMKQZDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6Cl2O2/c1-3(8)5(6,7)4(2)9/h1-2H3", "smiles": "CC(=O)C(Cl)(Cl)C(=O)C"}, {"compound_id": 3195035, "pref_name": "BIS[2-DIMETHYLAMINO)ETHYL] (3-METHYL-1,2-PHENYLENE)DICARBAMATE", "inchikey": "RNDDGZCAAFWPHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N4O4/c1-13-7-6-8-14(18-16(22)24-11-9-20(2)3)15(13)19-17(23)25-12-10-21(4)5/h6-8H,9-12H2,1-5H3,(H,18,22)(H,19,23)", "smiles": "CN(C)CCOC(=O)Nc1cccc(C)c1NC(=O)OCCN(C)C"}, {"compound_id": 3227682, "pref_name": "GLISOLAMIDE", "inchikey": "GZKDXUIWCNCNBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4O5S/c1-14-13-18(23-29-14)19(25)21-12-11-15-7-9-17(10-8-15)30(27,28)24-20(26)22-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H,21,25)(H2,22,24,26)", "smiles": "Cc1onc(c1)C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3"}, {"compound_id": 3246090, "pref_name": "N-DEMETHYL-CLINDAMYCIN", "inchikey": "HDBHHHCDEYATPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H31ClN2O5S/c1-4-5-9-6-10(19-7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)", "smiles": "CCCC1CNC(C1)C(=O)NC(C(C)Cl)C1OC(SC)C(O)C(O)C1O"}, {"compound_id": 3209167, "pref_name": "ETHYL 4,5-DIHYDRO-5-OXO-1-PHENYL-4-[[4-[[(TETRAHYDRO-2-FURYL)METHOXY]CARBONYL]PHENYL]AZO]-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "BJTYTOCUTGTXKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H24N4O6/c1-2-32-24(31)21-20(22(29)28(27-21)18-7-4-3-5-8-18)26-25-17-12-10-16(11-13-17)23(30)34-15-19-9-6-14-33-19/h3-5,7-8,10-13,19-20H,2,6,9,14-15H2,1H3", "smiles": "O=C(OCC1OCCC1)C2=CC=C(N=NC3C(=O)N(N=C3C(=O)OCC)C=4C=CC=CC4)C=C2"}, {"compound_id": 3245322, "pref_name": "1,5-NAPHTHALENEDISULFONIC ACID, 3-NITRO-", "inchikey": "YDPFPDNDNZUKPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO8S2/c12-11(13)6-4-8-7(10(5-6)21(17,18)19)2-1-3-9(8)20(14,15)16/h1-5H,(H,14,15,16)(H,17,18,19)", "smiles": "OS(=O)(=O)c1cccc2c1cc(cc2S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3228883, "pref_name": "TP_8783", "inchikey": "WGVMDNIYISUKDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24O3/c23-16-7-4-14(5-8-16)22(15-6-9-20(24)21(25)11-15)12-13-10-19(22)18-3-1-2-17(13)18/h4-9,11,13,17-19,23-25H,1-3,10,12H2", "smiles": "Oc1ccc(cc1)C1(CC2CC1C1CCCC21)c1ccc(O)c(O)c1"}, {"compound_id": 3441957, "pref_name": "N-(4-BROMOPHENOXYTHIO)-N'-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "KMQJNGXVVJGPED-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31BrN2O3S/c1-7-21-8-10-22(11-9-21)26(32)30(28(4,5)6)31(35-34-25-14-12-24(29)13-15-25)27(33)23-17-19(2)16-20(3)18-23/h8-18H,7H2,1-6H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2ccc(Br)cc2)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3205314, "pref_name": "BENZOIC ACID, 4-METHYL-, (4-METHYLPHENYL)METHYL ESTER", "inchikey": "JSMHXVURHYHQGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O2/c1-12-3-7-14(8-4-12)11-18-16(17)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3", "smiles": "Cc1ccc(COC(=O)c2ccc(C)cc2)cc1"}, {"compound_id": 3214928, "pref_name": "METHYL 3-METHOXY-2-BUTENOATE", "inchikey": "RJSHZZLJYZOHRU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O3/c1-5(8-2)4-6(7)9-3/h4H,1-3H3", "smiles": "O=C(OC)C=C(OC)C"}, {"compound_id": 3447653, "pref_name": "AJUGACHIN A", "inchikey": "MZEYOXXDMOFRMK-QOAKXUCVSA-N", "inchi": "InChI=1S/C28H40O10/c1-14(2)24(32)38-23-19(31)11-20-26(6,21-10-18-7-8-33-25(18)37-21)15(3)9-22(36-17(5)30)27(20,12-34-16(4)29)28(23)13-35-28/h7-8,14-15,18-23,25,31H,9-13H2,1-6H3/t15-,18-,19-,20-,21+,22+,23+,25+,26+,27+,28-/m1/s1", "smiles": "CC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@](C)([C@H](C)C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]13CO3)[C@@H]4C[C@H]5C=CO[C@H]5O4"}, {"compound_id": 3248149, "pref_name": "BROMOMETHYLCYCLOPROPANE", "inchikey": "AEILLAXRDHDKDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Br/c5-3-4-1-2-4/h4H,1-3H2", "smiles": "BrCC1CC1"}, {"compound_id": 3224378, "pref_name": "4-METHYLCYCLOHEXENE", "inchikey": "FSWCCQWDVGZMRD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3", "smiles": "C1=CCC(C)CC1"}, {"compound_id": 3459542, "pref_name": "3-(5-CHLORO-1-METHYL-1H-INDOL-3-YL)-N-((5-CHLORO-1-METHYL-1H-INDOL-3-YL)METHYL)PROPANAMIDE", "inchikey": "KQWKQRRMUUZNKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21Cl2N3O/c1-26-12-14(18-9-16(23)4-6-20(18)26)3-8-22(28)25-11-15-13-27(2)21-7-5-17(24)10-19(15)21/h4-7,9-10,12-13H,3,8,11H2,1-2H3,(H,25,28)", "smiles": "Cn1cc(CCC(=O)NCc2cn(C)c3ccc(Cl)cc23)c4cc(Cl)ccc14"}, {"compound_id": 3260220, "pref_name": "PELRETIN", "inchikey": "YRNAHKPMDMVFMV-GMICYETFSA-N", "inchi": "InChI=1S/C23H28O2/c1-17(10-15-21-18(2)8-6-16-23(21,3)4)7-5-9-19-11-13-20(14-12-19)22(24)25/h5,7,9-15H,6,8,16H2,1-4H3,(H,24,25)/b9-5+,15-10+,17-7+", "smiles": "CC1=C(C=CC(C)=CC=Cc2ccc(cc2)C(O)=O)C(C)(C)CCC1"}, {"compound_id": 3203533, "pref_name": "N,N-DIISOPENTYLANILINE", "inchikey": "CIBZNPRJGQNSEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27N/c1-14(2)10-12-17(13-11-15(3)4)16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3", "smiles": "CC(C)CCN(CCC(C)C)c1ccccc1"}, {"compound_id": 3429738, "pref_name": "(+/-)-ANTOFINE", "inchikey": "NCVWJDISIZHFQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3", "smiles": "COc1ccc2c3CN4CCCC4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3250583, "pref_name": "ETHYL 5,5-DIMETHYL-2,4-DIOXOHEXANOATE", "inchikey": "NIMKIMUBJFWPTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h5-6H2,1-4H3", "smiles": "CCOC(=O)C(=O)CC(=O)C(C)(C)C"}, {"compound_id": 3236499, "pref_name": "NONANEDIOIC ACID, BIS(2-HYDROXYETHYL) ESTER", "inchikey": "RLLLKKWXYJLXOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O6/c14-8-10-18-12(16)6-4-2-1-3-5-7-13(17)19-11-9-15/h14-15H,1-11H2", "smiles": "OCCOC(=O)CCCCCCCC(=O)OCCO"}, {"compound_id": 3235096, "pref_name": "BIS(2-BUTOXYETHYL) ADIPATE", "inchikey": "IHTSDBYPAZEUOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O6/c1-3-5-11-21-13-15-23-17(19)9-7-8-10-18(20)24-16-14-22-12-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC"}, {"compound_id": 3243437, "pref_name": "3-METHOXY-2-PHENYL-1H-NAPHTHO(2,1,8-MNA)XANTHEN-1-ONE", "inchikey": "PFGQZNOSVXTBFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16O3/c1-28-26-19-13-14-21-24-17(16-9-5-6-10-20(16)29-21)11-12-18(23(19)24)25(27)22(26)15-7-3-2-4-8-15/h2-14H,1H3", "smiles": "COc1c(c(=O)c2c3c1ccc1oc4ccccc4c(cc2)c31)c1ccccc1"}, {"compound_id": 3225723, "pref_name": "3-(2-CARBOXYETHYL)-2-[2-[[3-(2-CARBOXYETHYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-5-CHLOROBENZOTHIAZOLIUM IODIDE", "inchikey": "PXLJFIRTAZSCIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H23ClN2O4S2.HI/c1-2-16(13-22-27(11-9-24(29)30)18-5-3-4-6-20(18)33-22)14-23-28(12-10-25(31)32)19-15-17(26)7-8-21(19)34-23;/h3-8,13-15H,2,9-12H2,1H3,(H-,29,30,31,32);1H", "smiles": "[I-].O=C(O)CCN1C(SC=2C=CC=CC21)=CC(=CC=3SC=4C=CC(Cl)=CC4[N+]3CCC(=O)O)CC"}, {"compound_id": 3427264, "pref_name": "2-(4-(2-(7,9-DIOXO-8-AZASPIRO[4.5]DECAN-8-YL)ETHYL)PIPERAZIN-1-YL)BENZONITRILE ", "inchikey": "FIKCUNQQOIUGKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N4O2/c23-17-18-5-1-2-6-19(18)25-12-9-24(10-13-25)11-14-26-20(27)15-22(16-21(26)28)7-3-4-8-22/h1-2,5-6H,3-4,7-16H2", "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCN3CCN(CC3)c4ccccc4C#N"}, {"compound_id": 3199890, "pref_name": "A,A,A-TRIFLUORO-O-TOLUIC ACID", "inchikey": "FBRJYBGLCHWYOE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)", "smiles": "O=C(O)C=1C=CC=CC1C(F)(F)F"}, {"compound_id": 3441483, "pref_name": "2-(FURAN-2-YL)-5-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,3,4-OXADIAZOLE", "inchikey": "SNJMUYGSCWGZDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N4O2S/c1-5-7(16-13-10-5)9-12-11-8(15-9)6-3-2-4-14-6/h2-4H,1H3", "smiles": "Cc1nnsc1c2oc(nn2)c3occc3"}, {"compound_id": 3435312, "pref_name": "4-(1H-INDOL-3-YL)-BUTYRIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "PVQZKJLVKWLQFW-FDOOREIASA-N", "inchi": "InChI=1S/C33H31NO8/c1-37-27-12-20(30-23-14-26-25(40-17-41-26)11-19(23)10-21-16-39-33(36)31(21)30)13-28(38-2)32(27)42-29(35)9-5-6-18-15-34-24-8-4-3-7-22(18)24/h3-4,7-8,11-15,21,30-31,34H,5-6,9-10,16-17H2,1-2H3/t21-,30+,31-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC(=O)CCCc2c[nH]c3ccccc23)[C@H]4[C@@H]5[C@H](COC5=O)Cc6cc7OCOc7cc46"}, {"compound_id": 3455398, "pref_name": "2-DODECYL-6-METHOXY-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "YUURHBVLCXLQGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H43NO3/c1-3-4-5-6-7-8-9-10-11-13-16-22-24(26)21(19-23(27-2)28-22)20-25-17-14-12-15-18-25/h19,22-23H,3-18,20H2,1-2H3", "smiles": "CCCCCCCCCCCCC1OC(OC)C=C(CN2CCCCC2)C1=O"}, {"compound_id": 3258920, "pref_name": "1,6-DICHLORODIBENZOFURAN", "inchikey": "JRSRWACZUFLWKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O/c13-8-4-2-6-10-11(8)7-3-1-5-9(14)12(7)15-10/h1-6H", "smiles": "ClC1=C2OC3=CC=CC(Cl)=C3C2=CC=C1"}, {"compound_id": 3261300, "pref_name": "TETRASODIUM 7-AMINO-3-[[2,5-DIMETHOXY-4-[[7-SULPHONATO-4-[(2-SULPHONATOPHENYL)AZO]NAPHTHYL]AZO]PHENYL]AZO]-4-HYDROXY-8-[(3-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "VANHCERBGHKXCW-UHFFFAOYSA-J", "inchi": "InChI=1/C40H31N9O15S4.4Na/c1-63-34-20-33(47-49-39-37(68(60,61)62)18-27-25(40(39)50)12-13-28(41)38(27)48-42-21-6-5-7-22(16-21)65(51,52)53)35(64-2)19-32(34)46-44-30-15-14-29(24-11-10-23(17-26(24)30)66(54,55)56)43-45-31-8-3-4-9-36(31)67(57,58)59;;;;/h3-20,50H,41H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=C(N)C=CC3=C(O)C(N=NC4=CC(OC)=C(N=NC5=CC=C(N=NC=6C=CC=CC6S(=O)(=O)[O-])C=7C=CC(=CC57)S(=O)(=O)[O-])C=C4OC)=C(C=C23)S(=O)(=O)[O-])C1"}, {"compound_id": 3227069, "pref_name": "2-[(1,1-DIMETHYLETHYL)AZO]-4-METHOXY-2,4-DIMETHYLVALERONITRILE", "inchikey": "XYDCNXPXPVLOPD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23N3O/c1-10(2,3)14-15-12(6,9-13)8-11(4,5)16-7/h8H2,1-7H3", "smiles": "N#CC(N=NC(C)(C)C)(C)CC(OC)(C)C"}, {"compound_id": 3211136, "pref_name": "2-CHLORO-1,1,1-TRIETHOXYETHANE", "inchikey": "URFKLQSFBXBOQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17ClO3/c1-4-10-8(7-9,11-5-2)12-6-3/h4-7H2,1-3H3", "smiles": "CCOC(CCl)(OCC)OCC"}, {"compound_id": 3436230, "pref_name": "4-(3-HYDROXY-PHENOXYMETHYL)-6-METHYLCOUMARIN", "inchikey": "MJAYQOIAVPMICF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O4/c1-11-5-6-16-15(7-11)12(8-17(19)21-16)10-20-14-4-2-3-13(18)9-14/h2-9,18H,10H2,1H3", "smiles": "Cc1ccc2OC(=O)C=C(COc3cccc(O)c3)c2c1"}, {"compound_id": 3428084, "pref_name": "2-{[1-((R)-2-MERCAPTO-HEXANOYLAMINO)-CYCLOPENTANECARBONYL]-AMINO}-3-(6-THIOPHEN-3-YL-PYRIDIN-3-YL)-PROPIONIC ACID ", "inchikey": "FLYBPKUINQCIHV-GFOWMXPYSA-N", "inchi": "InChI=1S/C24H31N3O4S2/c1-2-3-6-20(32)21(28)27-24(10-4-5-11-24)23(31)26-19(22(29)30)13-16-7-8-18(25-14-16)17-9-12-33-15-17/h7-9,12,14-15,19-20,32H,2-6,10-11,13H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t19?,20-/m1/s1", "smiles": "CCCC[C@@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(nc2)c3ccsc3)C(=O)O"}, {"compound_id": 3438679, "pref_name": "4-HYDROXY-4,6,6-TRIMETHYL-3-(2-(PYRROLIDIN-1-YL)ETHYL)-TETRAHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "DBYUAQFGRYJRNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25N3OS/c1-12(2)10-13(3,17)16(11(18)14-12)9-8-15-6-4-5-7-15/h17H,4-10H2,1-3H3,(H,14,18)", "smiles": "CC1(C)CC(C)(O)N(CCN2CCCC2)C(=S)N1"}, {"compound_id": 3436270, "pref_name": "2-[5-(2,5-DIMETHOXYPHENYL)-[1,2,4]OXADIAZOL-3-YL]-PYRAZINE", "inchikey": "WVNJQFLKOKCNMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O3/c1-19-9-3-4-12(20-2)10(7-9)14-17-13(18-21-14)11-8-15-5-6-16-11/h3-8H,1-2H3", "smiles": "COc1ccc(OC)c(c1)c2onc(n2)c3cnccn3"}, {"compound_id": 3218661, "pref_name": "2-[(3-AMINOPHENYL)METHYLENE]BUTYRIC ACID", "inchikey": "DHELLYXEESJYNP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO2/c1-2-9(11(13)14)6-8-4-3-5-10(12)7-8/h3-7H,2,12H2,1H3,(H,13,14)", "smiles": "O=C(O)C(=CC=1C=CC=C(N)C1)CC"}, {"compound_id": 3217870, "pref_name": "ETHYL CIS-4-(5-CHLORO-2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-1-YL)-3-HYDROXYPIPERIDINE-1-CARBOXYLATE", "inchikey": "BNSLBTZIWVECNG-OLZOCXBDSA-N", "inchi": "InChI=1/C15H18ClN3O4/c1-2-23-15(22)18-6-5-12(13(20)8-18)19-11-4-3-9(16)7-10(11)17-14(19)21/h3-4,7,12-13,20H,2,5-6,8H2,1H3,(H,17,21)", "smiles": "O=C(OCC)N1CCC(N2C(=O)NC3=CC(Cl)=CC=C32)C(O)C1"}, {"compound_id": 2126883, "pref_name": "GRAZOPREVIR", "inchikey": "OBMNJSNZOWALQB-NCQNOWPTSA-N", "inchi": "InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1", "smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1"}, {"compound_id": 3201728, "pref_name": "ALPHA-CYCLOHEXYLCYCLOHEXANEMETHANOL", "inchikey": "DEFUSPNGFCCTEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-14H,1-10H2", "smiles": "OC(C1CCCCC1)C1CCCCC1"}, {"compound_id": 3208695, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-AMINO-1-HYDROXY-N,N-DIOCTADECYL-", "inchikey": "MNTWOZWDLYSWPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H82N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-49(47(51)44-41-45(48)42-37-33-34-38-43(42)46(44)50)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38,41,50H,3-32,35-36,39-40,48H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1c(O)c2c(cccc2)c(N)c1"}, {"compound_id": 3443135, "pref_name": "ETHYL 6-METHYL-2-THIOXO-4-(4-(3-(2-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "MYDRFYUMFFEPQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F3N4O2S2/c1-3-31-19(30)17-12(2)26-20(32)29-18(17)13-8-10-14(11-9-13)27-21(33)28-16-7-5-4-6-15(16)22(23,24)25/h4-11,18H,3H2,1-2H3,(H2,26,29,32)(H2,27,28,33)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3ccccc3C(F)(F)F)cc2"}, {"compound_id": 3235469, "pref_name": "PHYSALIN X", "inchikey": "YANMOPNMEHOFDO-DXVLWJAJSA-N", "smiles": "C[C@]12C[C@@H]3[C@]4([C@@]56[C@@H]1[C@]([C@@H]7C=CC8=C[C@@H](CC(=O)[C@@]8([C@H]7CC[C@@]5(C(=O)O4)O)C)O)(C(=O)O6)OC[C@H]2C(=O)O3)C"}, {"compound_id": 3449407, "pref_name": "TETRAHYDROVALENCENE", "inchikey": "AJWBFJHTFGRNDG-TUVASFSCSA-N", "inchi": "InChI=1S/C15H28/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13-,14-,15+/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@H]2CCC[C@@H](C)[C@]2(C)C1"}, {"compound_id": 3236141, "pref_name": "(5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-3-ETHOXY-6-HYDROXY-17,17-DIMETHYLMORPHINANIUM IODIDE", "inchikey": "JNOZRSPHCSIWDK-BRVQCBAPSA-M", "inchi": "InChI=1/C20H26NO3.HI/c1-4-23-16-8-5-12-11-14-13-6-7-15(22)19-20(13,9-10-21(14,2)3)17(12)18(16)24-19;/h5-8,13-15,19,22H,4,9-11H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].OC1C=CC2C3CC4=CC=C(OCC)C=5OC1C2(C54)CC[N+]3(C)C"}, {"compound_id": 3245529, "pref_name": "AMINES, TALLOW, 8+5 EO (R=H)", "inchikey": "FHGMGBDWKWVIJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H55NO13/c28-3-7-32-11-15-36-19-17-34-13-9-30-5-1-27-2-6-31-10-14-35-18-21-38-23-25-40-26-24-39-22-20-37-16-12-33-8-4-29/h27-29H,1-26H2", "smiles": "OCCOCCOCCOCCOCCNCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3215119, "pref_name": "5,6,7,8,9,10,11,12,13,14-DECAHYDRO-2-METHYLCYCLODODECA(B)PYRIDINE", "inchikey": "UOKAAQYLBYQAJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25N/c1-14-12-13-15-10-8-6-4-2-3-5-7-9-11-16(15)17-14/h12-13H,2-11H2,1H3", "smiles": "Cc1ccc2CCCCCCCCCCc2n1"}, {"compound_id": 3433802, "pref_name": "3-(METHYLTHIO)-1-PHENYL-8-M-TOLYL-1H-PYRAZOLO[3,4-D][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-4(8H)-ONE", "inchikey": "FUCYAHZDILOHHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N6OS/c1-13-7-6-10-15(11-13)24-12-21-26-19(27)16-17(22-20(24)26)25(23-18(16)28-2)14-8-4-3-5-9-14/h3-12H,1-2H3", "smiles": "CSc1nn(c2ccccc2)c3N=C4N(C=NN4C(=O)c13)c5cccc(C)c5"}, {"compound_id": 3444902, "pref_name": "(1-BENZENESULFONYL-PIPERIDIN-4-YL)-DIPHENYL-METHANOL", "inchikey": "FWYHKHTUNNWLCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25NO3S/c26-24(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-16-18-25(19-17-22)29(27,28)23-14-8-3-9-15-23/h1-15,22,26H,16-19H2", "smiles": "OC(C1CCN(CC1)S(=O)(=O)c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3254052, "pref_name": "2,2'-DIETHYL DIHYDROGEN 4,4'-CARBONYLBISPHTHALATE", "inchikey": "GUELVDUBXBMBMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O9/c1-3-29-20(27)15-9-11(5-7-13(15)18(23)24)17(22)12-6-8-14(19(25)26)16(10-12)21(28)30-4-2/h5-10H,3-4H2,1-2H3,(H,23,24)(H,25,26)", "smiles": "CCOC(=O)c1cc(ccc1C(=O)O)C(=O)c1cc(C(=O)OCC)c(cc1)C(=O)O"}, {"compound_id": 3260339, "pref_name": "[(P-NITROPHENOXY)METHYL]OXIRANE", "inchikey": "FPIGOBKNDYAZTP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2", "smiles": "O=[N+]([O-])C1=CC=C(OCC2OC2)C=C1"}, {"compound_id": 3452215, "pref_name": "N-(BENZO[D][1,3]DIOXOL-5-YL)-2-[(S)-1-[(R)-2-[(N-HYDROXYFORMAMIDO)METHYL]HEXANAMIDO]-2-METHYL-PROPYL]OXAZOLE-4-CARBOXAMIDE", "inchikey": "IHBNEZQRWFGSDB-QRWLVFNGSA-N", "inchi": "InChI=1S/C23H30N4O7/c1-4-5-6-15(10-27(31)12-28)21(29)26-20(14(2)3)23-25-17(11-32-23)22(30)24-16-7-8-18-19(9-16)34-13-33-18/h7-9,11-12,14-15,20,31H,4-6,10,13H2,1-3H3,(H,24,30)(H,26,29)/t15-,20+/m1/s1", "smiles": "CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)c1occ(n1)C(=O)Nc2ccc3OCOc3c2"}, {"compound_id": 3226220, "pref_name": "TRIMETHOXY(3,3,3-TRIFLUOROPROPYL)SILANE", "inchikey": "JLGNHOJUQFHYEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13F3O3Si/c1-10-13(11-2,12-3)5-4-6(7,8)9/h4-5H2,1-3H3", "smiles": "FC(F)(F)CC[Si](OC)(OC)OC"}, {"compound_id": 3223692, "pref_name": "SCOPOLINE", "inchikey": "MEGPURSNXMUDAE-BJNUKLAGSA-N", "inchi": "InChI=1/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3", "smiles": "OC1C2N(C)C3CC(OC13)C2"}, {"compound_id": 3221177, "pref_name": "NICOTINIC ACID 1-OXIDE", "inchikey": "FJCFFCXMEXZEIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4,7H,(H,8,9)", "smiles": "OC(=O)C1=C[NH++]([O-])[CH-]C=C1"}, {"compound_id": 3442857, "pref_name": "4-((3-(4-CHLOROPHENYL)-1H-PYRAZOL-4-YL)METHYLENEAMINO)-1-((DIPHENYLAMINO)METHYL)-3-(4-METHYLBENZYLOXY)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "ZFJYIVDJKZRFMM-QLQYKETESA-N", "inchi": "InChI=1S/C33H28ClN7OS/c1-24-12-14-25(15-13-24)22-42-32-38-40(23-39(29-8-4-2-5-9-29)30-10-6-3-7-11-30)33(43)41(32)36-21-27-20-35-37-31(27)26-16-18-28(34)19-17-26/h2-21H,22-23H2,1H3,(H,35,37)/b36-21+", "smiles": "Cc1ccc(COC2=NN(CN(c3ccccc3)c4ccccc4)C(=S)N2\\N=C\\c5c[nH]nc5c6ccc(Cl)cc6)cc1"}, {"compound_id": 3427725, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(4-METHOXY-2-NITROPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "QKRCKYPLONEPDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N8O4/c1-3-4-9-25-30-34(23-15-14-20(39-2)16-24(23)35(37)38)27(36)33(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26-28-31-32-29-26/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(OC)cc5[N+](=O)[O-]"}, {"compound_id": 3260550, "pref_name": "2-BUTENEDIOIC ACID (E)-, BIS(2-ETHYLHEXYL) ESTER (DIOCTYL FURMATE)", "inchikey": "ROPXFXOUUANXRR-BUHFOSPRSA-N", "smiles": "O=C(OCC(CC)CCCC)/C=C/C(OCC(CC)CCCC)=O"}, {"compound_id": 3444967, "pref_name": "(-)-(S)-2-(3-(4-((R)-(4-CHLOROPHENYL)(PHENYL)METHYL)PIPERAZIN-1-YL)PROPYLAMINO)PROPANOIC ACID", "inchikey": "WEMYNWXUZXFNTP-PGRDOPGGSA-N", "inchi": "InChI=1S/C23H30ClN3O2/c1-18(23(28)29)25-12-5-13-26-14-16-27(17-15-26)22(19-6-3-2-4-7-19)20-8-10-21(24)11-9-20/h2-4,6-11,18,22,25H,5,12-17H2,1H3,(H,28,29)/t18-,22+/m0/s1", "smiles": "C[C@H](NCCCN1CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3)C(=O)O"}, {"compound_id": 3210098, "pref_name": "2-BROMO-2-NITROPROPANE", "inchikey": "OADSZWXMXIWZSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6BrNO2/c1-3(2,4)5(6)7/h1-2H3", "smiles": "CC(C)(Br)[N+](=O)[O-]"}, {"compound_id": 2132564, "pref_name": "AMPICILLIN", "inchikey": "AVKUERGKIZMTKX-NJBDSQKTSA-N", "inchi": "InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O"}, {"compound_id": 3204490, "pref_name": "OCTADECYL 5-OXO-L-PROLINATE", "inchikey": "SJRXYWPYOIFJED-NRFANRHFSA-N", "inchi": "InChI=1S/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-23(26)21-18-19-22(25)24-21/h21H,2-20H2,1H3,(H,24,25)/t21-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1"}, {"compound_id": 3226612, "pref_name": "4-NITROPHENYL (1,3-THIAZOL-5-YL)METHYL CARBONATE", "inchikey": "FTEKBGGQRNJIPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2O5S/c14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16/h1-5,7H,6H2", "smiles": "O=C(OCc1cncs1)Oc1ccc(cc1)N(=O)=O"}, {"compound_id": 3442884, "pref_name": "7-PROPOXY-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "FJOKFXJOXUYHNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-2-6-15-9-3-4-11-10(8-9)12(14)13-5-7-16-11/h3-4,8H,2,5-7H2,1H3,(H,13,14)", "smiles": "CCCOc1ccc2OCCNC(=O)c2c1"}, {"compound_id": 3451036, "pref_name": "2-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOLE", "inchikey": "YEDSOPYYVPIBRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN4S2/c17-11-7-5-10(6-8-11)15-20-21-16(23-15)22-9-14-18-12-3-1-2-4-13(12)19-14/h1-8H,9H2,(H,18,19)", "smiles": "Clc1ccc(cc1)c2nnc(SCc3nc4ccccc4[nH]3)s2"}, {"compound_id": 3206373, "pref_name": "N,N-DIETHYLDODECANAMIDE", "inchikey": "CWNSVVHTTQBGQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H33NO/c1-4-7-8-9-10-11-12-13-14-15-16(18)17(5-2)6-3/h4-15H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)N(CC)CC"}, {"compound_id": 3202885, "pref_name": "DIETHYL METHYL(4-(2-THIENYLCARBONYL)PHENYL)MALONATE", "inchikey": "RSUSQCKVKWHQFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O5S/c1-4-23-17(21)19(3,18(22)24-5-2)14-10-8-13(9-11-14)16(20)15-7-6-12-25-15/h6-12H,4-5H2,1-3H3", "smiles": "CCOC(=O)C(C)(C(=O)OCC)c1ccc(cc1)C(=O)c1cccs1"}, {"compound_id": 3194379, "pref_name": "2,5-XYLYL ACETATE", "inchikey": "SBOSLJVYJPZJNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-7-4-5-8(2)10(6-7)12-9(3)11/h4-6H,1-3H3", "smiles": "CC(=O)Oc1c(C)ccc(C)c1"}, {"compound_id": 2324897, "pref_name": "TALETRECTINIB ADIPATE", "inchikey": "DORJQZDOULKINH-QNBGGDODSA-N", "inchi": "InChI=1S/C23H24FN5O.C6H10O4/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18;7-5(8)3-1-2-4-6(9)10/h3-13,15-16H,14,25H2,1-2H3,(H,27,28);1-4H2,(H,7,8)(H,9,10)/t15-,16-;/m1./s1", "smiles": "C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cccc(F)c4)nn23)cc1.O=C(O)CCCCC(=O)O"}, {"compound_id": 3444935, "pref_name": "2-AMINO-4-(4-FLUOROPHENYL)-7,7-DIMETHYL-5-OXO-1-(4-SULFAMOYLPHENYL)-1,4,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "DIYUSTPGLGSAOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25FN4O4S/c1-24(2)11-17-20(18(30)12-24)19(13-3-5-14(25)6-4-13)21(23(27)31)22(26)29(17)15-7-9-16(10-8-15)34(28,32)33/h3-10,19H,11-12,26H2,1-2H3,(H2,27,31)(H2,28,32,33)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C(=C(C2c3ccc(F)cc3)C(=O)N)N)c4ccc(cc4)S(=O)(=O)N"}, {"compound_id": 3240104, "pref_name": "DESIPRAMINE N-GLUCURONIDE", "inchikey": "USQMVWGMFYLMOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O6/c1-25(23-21(29)19(27)20(28)22(32-23)24(30)31)13-6-14-26-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)26/h2-5,7-10,19-23,27-29H,6,11-14H2,1H3,(H,30,31)", "smiles": "CN(CCCN1c2ccccc2CCc2ccccc12)C1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3248970, "pref_name": "[GLY1,D-ASP\u00b3,DHB7]MC\u2010RHAR", "inchikey": "XXDSTGLUHVLWDL-QXXCSYONSA-N", "inchi": "InChI=1S/C48H73N13O12/c1-6-31-42(66)55-26-40(64)58-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-10-11-21-53-47(49)50)43(67)59-32(29(4)41(65)60-35(45(69)70)19-20-38(62)56-31)18-17-27(2)23-28(3)37(73-5)24-30-13-8-7-9-14-30/h6-9,13-14,17-18,23,28-29,32-37H,10-12,15-16,19-22,24-26H2,1-5H3,(H,55,66)(H,56,62)(H,57,63)(H,58,64)(H,59,67)(H,60,65)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,27-23+,31-6?/t28-,29-,32-,33-,34-,35+,36+,37-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C(=CC)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)CCCCNC(=N)N)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3245332, "pref_name": "10,11-DIHYDRO-5H-DIBENZ[B,F]AZEPINE", "inchikey": "ZSMRRZONCYIFNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2", "smiles": "C1Cc2ccccc2Nc2ccccc12"}, {"compound_id": 3427787, "pref_name": "1'-[3-(3,4-DICHLOROPHENYL)-4-METHYL(4-PHENYLPHENYL)SULFONAMIDO-(3S)-BUTYL]SPIRO[2,3-DIHYDROBENZO[B]THIOPHENE-1-OXIDE-3,4'-(HEXAHYDROPYRIDINE)] ", "inchikey": "AAVVKVVWHPCJSK-CSOJFCJSSA-N", "inchi": "InChI=1S/C35H36Cl2N2O3S2/c1-38(44(41,42)30-14-11-27(12-15-30)26-7-3-2-4-8-26)24-29(28-13-16-32(36)33(37)23-28)17-20-39-21-18-35(19-22-39)25-43(40)34-10-6-5-9-31(34)35/h2-16,23,29H,17-22,24-25H2,1H3/t29-,43?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5ccc(cc5)c6ccccc6"}, {"compound_id": 3233711, "pref_name": "(Z)-7-[3-(BENZENESULFONAMIDO)-5-HYDROXY-2-BICYCLO[2.2.1]HEPTANYL]HEPT-5-ENOIC ACID", "inchikey": "VEADYYAHWFZYLA-BHQIHCQQSA-N", "inchi": "InChI=1S/C20H27NO5S/c22-18-13-14-12-17(18)20(16(14)10-6-1-2-7-11-19(23)24)21-27(25,26)15-8-4-3-5-9-15/h1,3-6,8-9,14,16-18,20-22H,2,7,10-13H2,(H,23,24)/b6-1-", "smiles": "C(=CCC1C2CC(C(C2)O)C1NS(=O)(=O)c1ccccc1)CCCC(=O)O"}, {"compound_id": 3436569, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(P-TOLYL)UREA", "inchikey": "XKBLYCUDHQRLDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3OS/c1-10-6-8-11(9-7-10)16-14(19)18-15-17-12-4-2-3-5-13(12)20-15/h2-9H,1H3,(H2,16,17,18,19)", "smiles": "Cc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1"}, {"compound_id": 3432569, "pref_name": "SID26757564 ", "inchikey": "ZOXBWJMCXHTKNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3", "smiles": "Cc1ccc2C(=O)OC(=O)c2c1"}, {"compound_id": 3250878, "pref_name": "PYRROLIDIN-1-AMINE MONOHYDROCHLORIDE", "inchikey": "KTVYGDJRKCXTRA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10N2.ClH/c5-6-3-1-2-4-6;/h1-5H2;1H", "smiles": "Cl.NN1CCCC1"}, {"compound_id": 3250877, "pref_name": "17-ACETOXY-1,4,6-PREGNATRIENE-3,20-DIONE", "inchikey": "QXTWZEGENLVVRE-KOORYGTMSA-N", "inchi": "InChI=1S/C23H28O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-7,10,13,18-20H,8-9,11-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1", "smiles": "CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)=O"}, {"compound_id": 3198208, "pref_name": "L-ASPARAGINE", "inchikey": "DCXYFEDJOCDNAF-REOHCLBHSA-N", "inchi": "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1", "smiles": "N[C@@H](CC(N)=O)C(O)=O"}, {"compound_id": 3445537, "pref_name": "(Z)-5-((4-CHLORO-2-(PIPERIDIN-1-YL)THIAZOL-5-YL)METHYLENE)-3-(4-FLUOROBENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "DELKKSWPHWJLTM-GDNBJRDFSA-N", "inchi": "InChI=1S/C19H17ClFN3O2S2/c20-16-14(27-18(22-16)23-8-2-1-3-9-23)10-15-17(25)24(19(26)28-15)11-12-4-6-13(21)7-5-12/h4-7,10H,1-3,8-9,11H2/b15-10-", "smiles": "Fc1ccc(CN2C(=O)S\\C(=C/c3sc(nc3Cl)N4CCCCC4)\\C2=O)cc1"}, {"compound_id": 3242318, "pref_name": "BENZOIC ACID, 3,5-DICHLORO-4-HYDROXY-, ETHYL ESTER", "inchikey": "WMKNGSJJEMFQOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2O3/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,12H,2H2,1H3", "smiles": "CCOC(=O)c1cc(Cl)c(O)c(Cl)c1"}, {"compound_id": 3243620, "pref_name": "4-(METHYLSULPHONYL)PHENYLHYDRAZINE", "inchikey": "ZHYAENSFCNMJQQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O2S/c1-12(10,11)7-4-2-6(9-8)3-5-7/h2-5,9H,8H2,1H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)NN)C"}, {"compound_id": 3234389, "pref_name": "6-HYDROXY-4,7-DIMETHOXYBENZOFURAN-5-YL METHYL KETONE", "inchikey": "GEUAWNMVARSYHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O5/c1-6(13)8-9(14)12(16-3)11-7(4-5-17-11)10(8)15-2/h4-5,14H,1-3H3", "smiles": "COc1c(O)c(C(=O)C)c(OC)c2c1occ2"}, {"compound_id": 3246410, "pref_name": "METHYL 2-HYDROXY-4-METHYLVALERATE", "inchikey": "JOSNYUDSMPILKL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O3/c1-5(2)4-6(8)7(9)10-3/h5-6,8H,4H2,1-3H3", "smiles": "O=C(OC)C(O)CC(C)C"}, {"compound_id": 3246640, "pref_name": "DIBUTYL [(DIPROPOXYPHOSPHINOTHIOYL)THIO]SUCCINATE", "inchikey": "HSVNXSQHXKNAOX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H35O6PS2/c1-5-9-13-21-17(19)15-16(18(20)22-14-10-6-2)27-25(26,23-11-7-3)24-12-8-4/h16H,5-15H2,1-4H3", "smiles": "O=C(OCCCC)CC(SP(=S)(OCCC)OCCC)C(=O)OCCCC"}, {"compound_id": 3200013, "pref_name": "4-HYDROXY-3-METHYL-5-NITROBENZENESULPHONIC ACID", "inchikey": "LCSGKIOMINQRED-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,12,13,14)", "smiles": "Cc1c(O)c(cc(c1)S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3196238, "pref_name": "CEFCLIDIN", "inchikey": "JUVHVMCKLDZLGN-TVNFHGJBSA-O", "inchi": "InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/p+1/b26-11-/t12-,17-,21?,29?/m1/s1", "smiles": "CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)C[N+]34CCC(CC3)(CC4)C(N)=O)/c5nsc(N)n5;CON=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]34CCC(CC3)(CC4)C(N)=O)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1"}, {"compound_id": 3260583, "pref_name": "PHOLEDRINE", "inchikey": "SBUQZKJEOOQSBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3", "smiles": "CNC(C)Cc1ccc(O)cc1"}, {"compound_id": 3218869, "pref_name": "1,2-DIBROMO(PHENYL)ETHANE", "inchikey": "SHKKTLSDGJRCTR-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H8Br2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m0/s1", "smiles": "BrCC(Br)c1ccccc1"}, {"compound_id": 3248832, "pref_name": "N-2-PYRIDYLANILINE", "inchikey": "HUDSSSKDWYXKGP-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C10H16NO2PS2/c1-3-12-14(15,13-4-2)16-9-10-5-7-11-8-6-10/h5-8H,3-4,9H2,1-2H3", "smiles": "CCOP(=S)(OCC)SCc1ccncc1"}, {"compound_id": 3239692, "pref_name": "NAPHTHONONE", "inchikey": "FQCYCLSYFLSHKF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16O2/c17-14-8-4-3-7-13(14)16-12-6-2-1-5-11(12)9-10-15(16)18/h1-2,5-6,9-10,13,18H,3-4,7-8H2", "smiles": "O=C1CCCCC1C2=C(O)C=CC=3C=CC=CC32"}, {"compound_id": 3431576, "pref_name": "CITRAL", "inchikey": "WTEVQBCEXWBHNA-JXMROGBWSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+", "smiles": "CC(=CCC\\C(=C\\C=O)\\C)C"}, {"compound_id": 2319479, "pref_name": "EMEPRONIUM", "inchikey": "JEJBJBKVPOWOQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1", "smiles": "CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1"}, {"compound_id": 3211415, "pref_name": "[BIS(2-HYDROXYPROPYL)AMINO]-O-CRESOL", "inchikey": "GNSQRKVWTFNFIY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H21NO3/c1-9(15)7-14(8-10(2)16)12-5-4-6-13(17)11(12)3/h4-6,9-10,15-17H,7-8H2,1-3H3", "smiles": "OC1=CC=CC(=C1C)N(CC(O)C)CC(O)C"}, {"compound_id": 3255477, "pref_name": "(Z)-ALLYL THIOSULFATE", "inchikey": "YLYFNQFCMOUCDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3S2/c1-3-5-9-11(7,8)10-6-4-2/h3-4H,1-2,5-6H2", "smiles": "C=CCOS(=O)(=O)SCC=C"}, {"compound_id": 3240408, "pref_name": "3-CHLORONON-1-ENE", "inchikey": "WQEMCADLIQDYOT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17Cl/c1-3-5-6-7-8-9(10)4-2/h4,9H,2-3,5-8H2,1H3", "smiles": "ClC(C=C)CCCCCC"}, {"compound_id": 3217635, "pref_name": "ETHYL 4-[(2,5-DICHLOROPHENYL)AZO]-4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "WHQOVNOGONNMJB-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14Cl2N4O3/c1-2-27-18(26)16-15(22-21-14-10-11(19)8-9-13(14)20)17(25)24(23-16)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3", "smiles": "O=C(OCC)C1=NN(C(=O)C1N=NC2=CC(Cl)=CC=C2Cl)C=3C=CC=CC3"}, {"compound_id": 3447915, "pref_name": "7-NITRO-2-(PYRIDIN-2-YL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "BPAFANIUHDELSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N4O2/c17-16(18)10-6-3-5-8-11(10)15-12(14-8)9-4-1-2-7-13-9/h1-7H,(H,14,15)", "smiles": "[O-][N+](=O)c1cccc2nc([nH]c12)c3ccccn3"}, {"compound_id": 3427422, "pref_name": "3-((3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)(3-(4-CHLORO-3-ETHYLPHENOXY)PHENYL)AMINO)-1,1,1-TRIFLUOROPROPAN-2-OL ", "inchikey": "VHSPKQAESIGBIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3", "smiles": "CCc1cc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)ccc1Cl"}, {"compound_id": 3245041, "pref_name": "4-(DIPHENOXYMETHYL)-2-METHOXYPHENOL", "inchikey": "FKHMCEUDQOCNQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O4/c1-22-19-14-15(12-13-18(19)21)20(23-16-8-4-2-5-9-16)24-17-10-6-3-7-11-17/h2-14,20-21H,1H3", "smiles": "COc1c(O)ccc(c1)C(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3245283, "pref_name": "ETHYL HEXAHYDRO-1H-AZEPINE-1-PROPIONATE", "inchikey": "PMJXFMISXSNVBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO2/c1-2-14-11(13)7-10-12-8-5-3-4-6-9-12/h2-10H2,1H3", "smiles": "CCOC(=O)CCN1CCCCCC1"}, {"compound_id": 3432324, "pref_name": "1,2-DIMETHOXYBENZENE", "inchikey": "ABDKAPXRBAPSQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3", "smiles": "COc1ccccc1OC"}, {"compound_id": 3430264, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-(3-CHLORO-4-FLUOROPHENYL)UREA", "inchikey": "LNVHZRMEIXSZKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClFN6O/c20-14-9-12(5-6-15(14)21)25-19(28)24-11-3-1-10(2-4-11)13-7-8-23-18-16(13)17(22)26-27-18/h1-9H,(H2,24,25,28)(H3,22,23,26,27)", "smiles": "Nc1n[nH]c2nccc(c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12"}, {"compound_id": 3449365, "pref_name": "6-BENZYL-3-METHYLPYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "NSPHELMLXPWXOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3S2/c1-8-11-12(16-15-8)14-10(18-13(11)17)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16)", "smiles": "Cc1n[nH]c2N=C(Cc3ccccc3)SC(=S)c12"}, {"compound_id": 3195809, "pref_name": "2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-ONE", "inchikey": "NAXZOZQQIIMORY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-7-5-4-6-9(2,3)8(7)10/h5H,4,6H2,1-3H3", "smiles": "CC1=CCCC(C)(C)C1=O"}, {"compound_id": 3252401, "pref_name": "CYCLINDOLE", "inchikey": "WZXJEMXDECWINY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2/c1-16(2)10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14/h3-6,10,15H,7-9H2,1-2H3", "smiles": "CN(C)C1CCc2[nH]c3ccccc3c2C1"}, {"compound_id": 3438684, "pref_name": "4-HYDROXY-6-METHYL-3-((2-TETRAHYDROFURAN-2-YL)METHYL)-TETRAHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "MABCWCGKKBSCQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2O2S/c1-7-5-9(13)12(10(15)11-7)6-8-3-2-4-14-8/h7-9,13H,2-6H2,1H3,(H,11,15)", "smiles": "CC1CC(O)N(CC2CCCO2)C(=S)N1"}, {"compound_id": 3247817, "pref_name": "(Z,E)-TETRADECA-9,11-DIENYL ACETATE", "inchikey": "RFEQLTBBKNKGGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-7H,3,8-15H2,1-2H3", "smiles": "O=C(OCCCCCCCCC=CC=CCC)C"}, {"compound_id": 3229927, "pref_name": "5-CHLORO-N-[(1-ETHYL-2-PYRROLIDINYL)METHYL]-3-METHOXY-1H-INDOLE-2-CARBOXAMIDE HYDROCHLORIDE", "inchikey": "MCQYZEDWEOECSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H22ClN3O2.ClH/c1-3-21-8-4-5-12(21)10-19-17(22)15-16(23-2)13-9-11(18)6-7-14(13)20-15;/h6-7,9,12,20H,3-5,8,10H2,1-2H3,(H,19,22);1H", "smiles": "Cl.O=C(NCC1N(CC)CCC1)C=2NC=3C=CC(Cl)=CC3C2OC"}, {"compound_id": 3429387, "pref_name": "2,4-DIPHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "DTQJMAHDNUWGFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c1-3-7-12(8-4-1)14-11-17-15(16-14)13-9-5-2-6-10-13/h1-10,14H,11H2", "smiles": "C1OC(=NC1c2ccccc2)c3ccccc3"}, {"compound_id": 3215112, "pref_name": "TETRADEC-2-ENAL", "inchikey": "WHOZNOZYMBRCBL-OUKQBFOZSA-N", "inchi": "InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-14H,2-11H2,1H3/b13-12+", "smiles": "CCCCCCCCCCCC=CC=O"}, {"compound_id": 3222428, "pref_name": "CALCIUM 4-[(2,5-DICHLORO-3-METHYL-6-SULPHONATOPHENYL)AZO]-3-HYDROXY-2-NAPHTHOATE", "inchikey": "BDNKKOIWQYFMLV-UHFFFAOYSA-L", "inchi": "InChI=1/C18H12Cl2N2O6S.Ca/c1-8-6-12(19)17(29(26,27)28)15(13(8)20)22-21-14-10-5-3-2-4-9(10)7-11(16(14)23)18(24)25;/h2-7,23H,1H3,(H,24,25)(H,26,27,28);/q;+2/p-2", "smiles": "[Ca+2].O=C([O-])C1=CC=2C=CC=CC2C(N=NC3=C(Cl)C(=CC(Cl)=C3S(=O)(=O)[O-])C)=C1O"}, {"compound_id": 2319524, "pref_name": "MITOBRONITOL", "inchikey": "VFKZTMPDYBFSTM-KVTDHHQDSA-N", "inchi": "InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1", "smiles": "O[C@@H]([C@H](O)[C@H](O)CBr)[C@H](O)CBr"}, {"compound_id": 3209970, "pref_name": "PHENOL, 4-[2-(DIPROPYLAMINO)ETHYL]-2-(2-PHENYLETHOXY)-", "inchikey": "DMVMWWXQRZDRJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO2/c1-3-14-23(15-4-2)16-12-20-10-11-21(24)22(18-20)25-17-13-19-8-6-5-7-9-19/h5-11,18,24H,3-4,12-17H2,1-2H3", "smiles": "CCCN(CCC)CCc1ccc(c(c1)OCCc1ccccc1)O"}, {"compound_id": 3244514, "pref_name": "DISPERSE RED 17", "inchikey": "ZGFGZIIGLDISMQ-VHEBQXMUSA-N", "inchi": "InChI=1S/C17H20N4O4/c1-13-2-5-16(20(8-10-22)9-11-23)12-17(13)19-18-14-3-6-15(7-4-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3", "smiles": "Cc1ccc(cc1N=Nc2ccc(cc2)[N+]([O-])=O)N(CCO)CCO"}, {"compound_id": 3260913, "pref_name": "BENZODEPA", "inchikey": "VFIUCBTYGKMLCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N3O3P/c16-12(18-10-11-4-2-1-3-5-11)13-19(17,14-6-7-14)15-8-9-15/h1-5H,6-10H2,(H,13,16,17)", "smiles": "O=C(N[P](=O)(N1CC1)N2CC2)OCc3ccccc3"}, {"compound_id": 3247862, "pref_name": "2-BROMO-4,6-DINITROANILINE", "inchikey": "KWMDHCLJYMVBNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2", "smiles": "Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O"}, {"compound_id": 3248433, "pref_name": "OSATERONE", "inchikey": "ZLLOIFNEEWYATC-XMUHMHRVSA-N", "inchi": "InChI=1S/C20H25ClO4/c1-11(22)20(24)7-5-14-12-8-16(21)15-9-17(23)25-10-18(15,2)13(12)4-6-19(14,20)3/h8-9,12-14,24H,4-7,10H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3256193, "pref_name": "2-[2-[[3-(2-CARBOXYETHYL)-6-METHOXY-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]-1-BUTENYL]-1-METHYLNAPHTHO[1,2-D]THIAZOLIUM IODIDE", "inchikey": "CCNCXJODMKBCDS-UHFFFAOYSA-N", "inchi": "InChI=1/C28H26N2O3S2.HI/c1-4-18(15-25-29(2)28-21-8-6-5-7-19(21)9-12-23(28)34-25)16-26-30(14-13-27(31)32)22-11-10-20(33-3)17-24(22)35-26;/h5-12,15-17H,4,13-14H2,1-3H3;1H", "smiles": "[I-].O=C(O)CCN1C(SC2=CC(OC)=CC=C21)=CC(=CC=3SC4=CC=C5C=CC=CC5=C4[N+]3C)CC"}, {"compound_id": 3237088, "pref_name": "PIPERIDINE, 1-PHENYL-", "inchikey": "LLSKXGRDUPMXLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8H,2,5-6,9-10H2", "smiles": "C1CCN(CC1)c1ccccc1"}, {"compound_id": 3428948, "pref_name": "2,5-BIS-(2,5-DIHYDRO-PYRROL-1-YL)-[1,4]BENZOQUINONE ", "inchikey": "RAGBHSJPDIHGOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O2/c17-13-10-12(16-7-3-4-8-16)14(18)9-11(13)15-5-1-2-6-15/h1-4,9-10H,5-8H2", "smiles": "O=C1C=C(N2CC=CC2)C(=O)C=C1N3CC=CC3"}, {"compound_id": 3243299, "pref_name": "N2-HYDROXY-PHIP-N3-GLUCURONIDE", "inchikey": "DITDTOGZURUPRH-KSXIZUIISA-O", "inchi": "InChI=1S/C19H20N4O7/c1-22-11-7-10(9-5-3-2-4-6-9)8-20-16(11)23(19(22)21-29)17-14(26)12(24)13(25)15(30-17)18(27)28/h2-8,12-15,17,24-26H,1H3,(H2,27,28,29)/p+1/t12-,13-,14+,15-,17+/m0/s1", "smiles": "C[n+]1c2cc(cnc2n([C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)c1NO)c1ccccc1"}, {"compound_id": 3217783, "pref_name": "2-NONENAL", "inchikey": "BSAIUMLZVGUGKX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3", "smiles": "CCCCCCC=CC=O"}, {"compound_id": 2128032, "pref_name": "RESIQUIMOD", "inchikey": "BXNMTOQRYBFHNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)", "smiles": "CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O"}, {"compound_id": 3259756, "pref_name": "2,6-DI-TERT-BUTYL-4-[(DIMETHYLAMINO)METHYL]PHENOL", "inchikey": "VMZVBRIIHDRYGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9-10,19H,11H2,1-8H3", "smiles": "CN(C)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3240820, "pref_name": "THIACLOPRID AMIDE", "inchikey": "LEZHOZPJYAQQNU-UVTDQMKNSA-N", "inchi": "InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-", "smiles": "Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2"}, {"compound_id": 3220966, "pref_name": "(S)-2-AMINO-4-METHOXY-4-OXOBUTANOIC ACID HYDROCHLORIDE", "inchikey": "QRBMPUYOGOCYDJ-DFWYDOINSA-N", "inchi": "InChI=1S/C5H9NO4.ClH/c1-10-4(7)2-3(6)5(8)9;/h3H,2,6H2,1H3,(H,8,9);1H/t3-;/m0./s1", "smiles": "Cl.COC(=O)C[C@H](N)C(=O)O"}, {"compound_id": 3443107, "pref_name": "2-[N-(4-METHYLBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(2,3-DICHLOROPIPERAZINE-1-YL)METHANONE", "inchikey": "HDDLHLNMGKUISO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2N5OS/c1-10-4-2-6-12-13(10)23-18(27-12)24-16-11(5-3-7-22-16)17(26)25-9-8-21-14(19)15(25)20/h2-7,14-15,21H,8-9H2,1H3,(H,22,23,24)", "smiles": "Cc1cccc2sc(Nc3ncccc3C(=O)N4CCNC(Cl)C4Cl)nc12"}, {"compound_id": 3435051, "pref_name": "2-(2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)ETHYL BENZOATE", "inchikey": "LTLGXJSUHTUJPX-ZRDIBKRKSA-N", "inchi": "InChI=1S/C13H15N3O4/c17-13(11-4-2-1-3-5-11)20-9-8-15-7-6-14-12(15)10-16(18)19/h1-5,10,14H,6-9H2/b12-10+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1CCOC(=O)c2ccccc2"}, {"compound_id": 3443201, "pref_name": "(E)-1-(4-METHOXY-3-NITROPHENYL)-3-PHENYLPROP-2-EN-1-ONE", "inchikey": "NHBIXHHKKHWXDQ-VQHVLOKHSA-N", "inchi": "InChI=1S/C16H13NO4/c1-21-16-10-8-13(11-14(16)17(19)20)15(18)9-7-12-5-3-2-4-6-12/h2-11H,1H3/b9-7+", "smiles": "COc1ccc(cc1[N+](=O)[O-])C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3456893, "pref_name": "2-METHYL-N-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BENZYL)-4,5,6,7-TETRAHYDRO-2H-INDAZOLE-3-CARBOXAMIDE", "inchikey": "OASLEYJZIFAJMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22F3N3O2/c1-29-21(19-4-2-3-5-20(19)28-29)22(30)27-14-15-6-10-17(11-7-15)31-18-12-8-16(9-13-18)23(24,25)26/h6-13H,2-5,14H2,1H3,(H,27,30)", "smiles": "Cn1nc2CCCCc2c1C(=O)NCc3ccc(Oc4ccc(cc4)C(F)(F)F)cc3"}, {"compound_id": 3230591, "pref_name": "SULFOMYXIN", "inchikey": "IBXMIMUNGWUQJT-LBLHMCFUSA-N", "inchi": "InChI=1S/C53H92N16O13/c1-6-7-9-14-41(72)60-33(15-21-54)48(77)69-43(31(5)71)53(82)65-36(18-24-57)45(74)64-38-20-26-59-52(81)42(30(4)70)68-49(78)37(19-25-58)62-44(73)34(16-22-55)63-50(79)39(27-29(2)3)66-51(80)40(28-32-12-10-8-11-13-32)67-46(75)35(17-23-56)61-47(38)76/h8,10-13,29-31,33-40,42-43,70-71H,6-7,9,14-28,54-58H2,1-5H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,80)(H,67,75)(H,68,78)(H,69,77)/t30-,31-,33+,34+,35+,36+,37+,38+,39+,40+,42+,43+/m1/s1", "smiles": "CCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O"}, {"compound_id": 3224222, "pref_name": "TRISODIUM 4-[[7-[(2,4-DIAMINOPHENYL)AZO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-4'-[(4-HYDROXYPHENYL)AZO][1,1'-BIPHENYL]-2,2'-DISULPHONATE", "inchikey": "UZHZWSKPHYRVDX-UHFFFAOYSA-K", "inchi": "InChI=1/C34H26N8O11S3.3Na/c35-19-2-12-29(28(36)14-19)41-39-21-3-1-18-13-32(56(51,52)53)33(34(44)27(18)15-21)42-40-23-7-11-26(31(17-23)55(48,49)50)25-10-6-22(16-30(25)54(45,46)47)38-37-20-4-8-24(43)9-5-20;;;/h1-17,43-44H,35-36H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=CC(N=NC3=CC=C(N)C=C3N)=CC2=C(O)C1N=NC4=CC=C(C5=CC=C(N=NC6=CC=C(O)C=C6)C=C5S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-]"}, {"compound_id": 3244287, "pref_name": "POTASSIUM (R)-[(3-ETHOXY-1-METHYL-3-OXOPROPYLIDENE)AMINO](4-HYDROXYPHENYL)ACETATE", "inchikey": "QRVSNCPZUSBSDL-IJLASVAVSA-M", "inchi": "InChI=1/C14H17NO5.K/c1-3-20-12(17)8-9(2)15-13(14(18)19)10-4-6-11(16)7-5-10;/h4-7,13,16H,3,8H2,1-2H3,(H,18,19);/q;+1/p-1", "smiles": "[K+].O=C([O-])C(N=C(C)CC(=O)OCC)C1=CC=C(O)C=C1"}, {"compound_id": 3247853, "pref_name": "DI((2H3)METHYL) SULPHIDE", "inchikey": "QMMFVYPAHWMCMS-WFGJKAKNSA-N", "inchi": "InChI=1S/C2H6S/c1-3-2/h1-2H3/i1D3,2D3", "smiles": "[2H]C([2H])([2H])SC([2H])([2H])[2H]"}, {"compound_id": 3225941, "pref_name": "3,5,5-TRIMETHYL-1-HEXANOL", "inchikey": "BODRLKRKPXBDBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3", "smiles": "CC(CCO)CC(C)(C)C"}, {"compound_id": 3439198, "pref_name": "N-(4-((3-BUTYL-5-(4-CHLOROBENZYLSULFONYL)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "PFWKGVRODKMEPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27ClN8O3S/c1-2-3-8-25-31-34-28(41(39,40)18-20-9-13-21(29)14-10-20)37(25)17-19-11-15-22(16-12-19)30-27(38)24-7-5-4-6-23(24)26-32-35-36-33-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,30,38)(H,32,33,35,36)", "smiles": "CCCCc1nnc(n1Cc2ccc(NC(=O)c3ccccc3c4nnn[nH]4)cc2)S(=O)(=O)Cc5ccc(Cl)cc5"}, {"compound_id": 3207351, "pref_name": "4-((4-ISOCYANATOCYCLOHEXYL)METHYL)-O-TOLYLISOCYANATE", "inchikey": "OXKKRUDDTDMSAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O2/c1-12-8-14(4-7-16(12)18-11-20)9-13-2-5-15(6-3-13)17-10-19/h4,7-8,13,15H,2-3,5-6,9H2,1H3/t13-,15+", "smiles": "Cc1c(ccc(CC2CCC(CC2)N=C=O)c1)N=C=O"}, {"compound_id": 3449623, "pref_name": "(S)-N2-SEC-BUTYL-6-CHLORO-N4-((S)-1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "UKNXXHROQZMWCH-QWRGUYRKSA-N", "inchi": "InChI=1S/C15H20ClN5/c1-4-10(2)17-14-19-13(16)20-15(21-14)18-11(3)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,17,18,19,20,21)/t10-,11-/m0/s1", "smiles": "CC[C@H](C)Nc1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1"}, {"compound_id": 3217914, "pref_name": "1-METHYLHEPTYL (S)-4-[4-(HEXYLOXY)BENZOYL]BENZOATE", "inchikey": "ATPGHKPPEFHGKX-QFIPXVFZSA-N", "inchi": "InChI=1/C28H38O4/c1-4-6-8-10-12-22(3)32-28(30)25-15-13-23(14-16-25)27(29)24-17-19-26(20-18-24)31-21-11-9-7-5-2/h13-20,22H,4-12,21H2,1-3H3", "smiles": "O=C(OC(C)CCCCCC)C1=CC=C(C=C1)C(=O)C2=CC=C(OCCCCCC)C=C2"}, {"compound_id": 2324864, "pref_name": "ETAVOPIVAT", "inchikey": "KZFFYEPYCVDOGE-LJQANCHMSA-N", "inchi": "InChI=1S/C22H23N3O6S/c26-14-19(15-4-2-1-3-5-15)22(27)24-10-16-12-25(13-17(16)11-24)32(28,29)18-8-20-21(23-9-18)31-7-6-30-20/h1-5,8-9,19,26H,6-7,10-14H2/t19-/m1/s1", "smiles": "O=C([C@H](CO)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2"}, {"compound_id": 3203490, "pref_name": "EPITESTOSTERONE", "inchikey": "MUMGGOZAMZWBJJ-KZYORJDKSA-N", "inchi": "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O"}, {"compound_id": 2123584, "pref_name": "DANTROLENE SODIUM", "inchikey": "KSRLIXGNPXAZHD-HAZZGOGXSA-M", "inchi": "InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1/b15-7+;", "smiles": "O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+]"}, {"compound_id": 3251044, "pref_name": "HEPTACOSAN-14-ONE", "inchikey": "VCZMOZVQLARCOE-UHFFFAOYSA-N", "inchi": "InChI=1/C27H54O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3", "smiles": "O=C(CCCCCCCCCCCCC)CCCCCCCCCCCCC"}, {"compound_id": 3452025, "pref_name": "ETHYL 2-(5-NITRO-2-TRIFLUOROMETHYL-1H-BENZIMIDAZOLE-1-YL)ACETATE", "inchikey": "DKCMNMNMANQYJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F3N3O4/c1-2-22-10(19)6-17-9-4-3-7(18(20)21)5-8(9)16-11(17)12(13,14)15/h3-5H,2,6H2,1H3", "smiles": "CCOC(=O)Cn1c(nc2cc(ccc12)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3436943, "pref_name": "ETHYL 1-METHYL-5-PHENYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "BQHQFYSVCNWZJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2/c1-3-17-13(16)11-9-14-15(2)12(11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3", "smiles": "CCOC(=O)c1cnn(C)c1c2ccccc2"}, {"compound_id": 3242691, "pref_name": "3,4'-DIFLUORO-4-METHOXYBENZOPHENONE", "inchikey": "XQAQWLSKVIKOHM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10F2O2/c1-18-13-7-4-10(8-12(13)16)14(17)9-2-5-11(15)6-3-9/h2-8H,1H3", "smiles": "O=C(C1=CC=C(F)C=C1)C2=CC=C(OC)C(F)=C2"}, {"compound_id": 3427998, "pref_name": "3,5-BIS-(4-CHLORO-BENZYLIDENE)-1-METHYL-PIPERIDIN-4-ONE ", "inchikey": "BNQZONUOANLYOV-OTYYAQKOSA-N", "inchi": "InChI=1S/C20H17Cl2NO/c1-23-12-16(10-14-2-6-18(21)7-3-14)20(24)17(13-23)11-15-4-8-19(22)9-5-15/h2-11H,12-13H2,1H3/b16-10+,17-11+", "smiles": "CN1C\\C(=C/c2ccc(Cl)cc2)\\C(=O)\\C(=C\\c3ccc(Cl)cc3)\\C1"}, {"compound_id": 3253890, "pref_name": "N,N'-(2,5-DIMETHYL-1,4-PHENYLENE)BIS[2-[(2,4-DICHLOROPHENYL)AZO]-3-OXOBUTYRAMIDE]", "inchikey": "AGWFOGQTVYBHTM-UHFFFAOYSA-N", "inchi": "InChI=1/C28H24Cl4N6O4/c1-13-9-24(34-28(42)26(16(4)40)38-36-22-8-6-18(30)12-20(22)32)14(2)10-23(13)33-27(41)25(15(3)39)37-35-21-7-5-17(29)11-19(21)31/h5-12,25-26H,1-4H3,(H,33,41)(H,34,42)", "smiles": "O=C(NC=1C=C(C(=CC1C)NC(=O)C(N=NC2=CC=C(Cl)C=C2Cl)C(=O)C)C)C(N=NC3=CC=C(Cl)C=C3Cl)C(=O)C"}, {"compound_id": 3213141, "pref_name": "GAMMA-GUANIDINOBUTYRIC ACID", "inchikey": "TUHVEAJXIMEOSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)", "smiles": "N=C(N)NCCCC(=O)O"}, {"compound_id": 3231782, "pref_name": "2-PHENYL-1H-IMIDAZOLE-4-CARBODITHIOIC ACID", "inchikey": "BPFXGDCUBZBEQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2S2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)", "smiles": "SC(=S)c1cnc([nH]1)c1ccccc1"}, {"compound_id": 3198555, "pref_name": "PURINYL-6-HISTAMINE", "inchikey": "SOTQBOWAIHEECH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N7/c1(7-3-11-4-13-7)2-12-9-8-10(15-5-14-8)17-6-16-9/h3-6H,1-2H2,(H,11,13)(H2,12,14,15,16,17)", "smiles": "C(Cc1cnc[nH]1)Nc1ncnc2c1[nH]cn2"}, {"compound_id": 3220990, "pref_name": "(R*,S*)-(1)-3-(3-HYDROXYBUTOXY)BUTANOL", "inchikey": "HNXKBOZFEUCZHF-JGVFFNPUSA-N", "inchi": "InChI=1S/C8H18O3/c1-7(10)4-6-11-8(2)3-5-9/h7-10H,3-6H2,1-2H3/t7-,8+/m0/s1", "smiles": "C[C@H](O)CCO[C@H](C)CCO"}, {"compound_id": 3220336, "pref_name": "1,2-DIMETHYLPIPERIDINE", "inchikey": "MWUISCCBFHLWLY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15N/c1-7-5-3-4-6-8(7)2/h7H,3-6H2,1-2H3", "smiles": "N1(C)CCCCC1C"}, {"compound_id": 3223052, "pref_name": "(PERFLUORODECANYL)ETHYLSULFONYL CHLORIDE", "inchikey": "WYMPCOCJUKZUBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4ClF21O2S/c13-37(35,36)2-1-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)34/h1-2H2", "smiles": "C([S](Cl)(=O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3206128, "pref_name": "1,3,6-NAPHTHALENETRISULFONIC ACID, 8-AMINO-", "inchikey": "UBDHSURDYAETAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO9S3/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)", "smiles": "Nc1c2c(cc(c1)S(=O)(=O)O)cc(cc2S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3439137, "pref_name": "2-AMINO-4-(COUMARIN-3YL)-6-(3-BROMOPHENYL)PYRIMIDINE", "inchikey": "OLHIWBYXRBLHIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12BrN3O2/c20-13-6-3-5-11(8-13)15-10-16(23-19(21)22-15)14-9-12-4-1-2-7-17(12)25-18(14)24/h1-10H,(H2,21,22,23)", "smiles": "Nc1nc(cc(n1)c2cccc(Br)c2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3439229, "pref_name": "7-(4-{4-[(2-BROMO-BENZYLIDENE)-AMINO]-PHENYLAMINO}-6-DIMETHYLAMINO-[1,3,5]TRIAZIN-2-YLOXY)-4-METHYL-CHROMEN-2-ONE", "inchikey": "IGURDWBKYXDLKJ-OKCVXOCRSA-N", "inchi": "InChI=1S/C28H23BrN6O3/c1-17-14-25(36)38-24-15-21(12-13-22(17)24)37-28-33-26(32-27(34-28)35(2)3)31-20-10-8-19(9-11-20)30-16-18-6-4-5-7-23(18)29/h4-16H,1-3H3,(H,31,32,33,34)/b30-16+", "smiles": "CN(C)c1nc(Nc2ccc(cc2)\\N=C\\c3ccccc3Br)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n1"}, {"compound_id": 3235101, "pref_name": "ZANKIREN HYDROCHLORIDE", "inchikey": "YFDSDRDMDDGDFC-CDBRBZLLSA-N", "inchi": "InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31?,32+,33-/m1/s1", "smiles": "CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc2cscn2)NC(=O)[C@H](Cc3ccccc3)C[S](=O)(=O)N4CCN(C)CC4"}, {"compound_id": 3427681, "pref_name": "COUMARIN-3-CARBOXYLIC ACID", "inchikey": "ACMLKANOGIVEPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)", "smiles": "OC(=O)C1=Cc2ccccc2OC1=O"}, {"compound_id": 3238336, "pref_name": "PHENYL DIXYLYL PHOSPHATE", "inchikey": "LHDWQHHGFDELQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23O4P/c1-16-10-12-21(18(3)14-16)25-27(23,24-20-8-6-5-7-9-20)26-22-13-11-17(2)15-19(22)4/h5-15H,1-4H3", "smiles": "Cc1ccc(O[P](=O)(Oc2ccccc2)Oc3ccc(C)cc3C)c(C)c1"}, {"compound_id": 3260292, "pref_name": "TP_4200", "inchikey": "OROUPJVQXOMUIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H47NO/c1-6-8-23(2)19-25(4)21-27-10-14-29(15-11-27)31-30-16-12-28(13-17-30)22-26(5)20-24(3)9-7-18-32/h10-17,23-26,31-32H,6-9,18-22H2,1-5H3", "smiles": "CCCC(C)CC(C)Cc1ccc(Nc2ccc(CC(C)CC(C)CCCO)cc2)cc1"}, {"compound_id": 3435552, "pref_name": "ARAHYPIN-5", "inchikey": "ZBHQSIOZNUAOPF-ONEGZZNKSA-N", "inchi": "InChI=1S/C19H18O3/c1-19(2)10-9-16-17(21)11-14(12-18(16)22-19)4-3-13-5-7-15(20)8-6-13/h3-12,20-21H,1-2H3/b4-3+", "smiles": "CC1(C)Oc2cc(\\C=C\\c3ccc(O)cc3)cc(O)c2C=C1"}, {"compound_id": 3257953, "pref_name": "5,6-DIMETHYL-TETRAHYDRO-PYRAN-2-ONE", "inchikey": "HAXARIVGMMVELD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-5-3-4-7(8)9-6(5)2/h5-6H,3-4H2,1-2H3", "smiles": "CC1CCC(=O)OC1C"}, {"compound_id": 3225647, "pref_name": "PHENOL, DINONYL-", "inchikey": "JKTAIYGNOFSMCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O/c1-3-5-7-9-11-13-15-18-22-19-17-21-24(25)23(22)20-16-14-12-10-8-6-4-2/h17,19,21,25H,3-16,18,20H2,1-2H3", "smiles": "CCCCCCCCCc1cccc(O)c1CCCCCCCCC"}, {"compound_id": 3241131, "pref_name": "1-METHYL-4-(1-METHYLVINYL)CYCLOHEXYL PROPIONATE", "inchikey": "VKAQISLIVOJGJM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-5-12(14)15-13(4)8-6-11(7-9-13)10(2)3/h11H,2,5-9H2,1,3-4H3", "smiles": "O=C(OC1(C)CCC(C(=C)C)CC1)CC"}, {"compound_id": 2124510, "pref_name": "LOPERAMIDE HYDROCHLORIDE", "inchikey": "PGYPOBZJRVSMDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33ClN2O2.ClH/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;/h3-16,34H,17-22H2,1-2H3;1H", "smiles": "CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl"}, {"compound_id": 2126558, "pref_name": "ELETRIPTAN", "inchikey": "PWVXXGRKLHYWKM-LJQANCHMSA-N", "inchi": "InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1", "smiles": "CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12"}, {"compound_id": 3427418, "pref_name": "3-((3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)(3-(4-FLUORO-3-METHYLPHENOXY)PHENYL)AMINO)-1,1,1-TRIFLUOROPROPAN-2-OL ", "inchikey": "JJBGHSVXZJULGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21F8NO3/c1-15-10-19(8-9-21(15)26)36-18-6-3-5-17(12-18)34(14-22(35)24(29,30)31)13-16-4-2-7-20(11-16)37-25(32,33)23(27)28/h2-12,22-23,35H,13-14H2,1H3", "smiles": "Cc1cc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)ccc1F"}, {"compound_id": 3203105, "pref_name": "DI-P-TOLYLMERCURY", "inchikey": "DYGWZUBGVKYLJJ-UHFFFAOYSA-N", "inchi": "InChI=1/2C7H7.Hg/c2*1-7-5-3-2-4-6-7;/h2*3-6H,1H3;/rC14H14Hg/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-10H,1-2H3", "smiles": "Cc1ccc([Hg]c2ccc(C)cc2)cc1"}, {"compound_id": 3449082, "pref_name": "REL-(1R,6R)-3-(4-(METHYLSULFONYL)-2-NITROBENZOYL)BICYCLO[4.1.0]HEPTANE-2,4-DIONE", "inchikey": "NDQWBYOLPHKHGX-NIHIGFJPSA-N", "inchi": "InChI=1S/C15H13NO7S/c1-24(22,23)8-2-3-9(11(6-8)16(20)21)14(18)13-12(17)5-7-4-10(7)15(13)19/h2-3,6-7,10,13H,4-5H2,1H3/t7-,10-,13?/m1/s1", "smiles": "CS(=O)(=O)c1ccc(C(=O)C2C(=O)C[C@H]3C[C@H]3C2=O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3251319, "pref_name": "2-PENTANOYLTHIOPHENE", "inchikey": "KJMPRCVRMAHTBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12OS/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3", "smiles": "CCCCC(=O)C1=CC=CS1"}, {"compound_id": 3429931, "pref_name": "3-(4-METHOXYBENZYLIDENE)-7-METHOXY-2,3-DIHYDROCHROMEN-4-ONE ", "inchikey": "JSIHERQFDBWWJU-UKTHLTGXSA-N", "inchi": "InChI=1S/C18H16O4/c1-20-14-5-3-12(4-6-14)9-13-11-22-17-10-15(21-2)7-8-16(17)18(13)19/h3-10H,11H2,1-2H3/b13-9+", "smiles": "COc1ccc(\\C=C\\2/COc3cc(OC)ccc3C2=O)cc1"}, {"compound_id": 3260939, "pref_name": "PYRAZINE, 2-METHOXY-5-METHYL-", "inchikey": "OHQNWZNVCSEVEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3", "smiles": "COc1ncc(C)nc1"}, {"compound_id": 3198361, "pref_name": "2-METHOXY-4-[(METHYLIMINO)METHYL]PHENOL", "inchikey": "OKYNVMRFOLPHBU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO2/c1-10-6-7-3-4-8(11)9(5-7)12-2/h3-6,11H,1-2H3", "smiles": "OC1=CC=C(C=NC)C=C1OC"}, {"compound_id": 3235624, "pref_name": "DISODIUM 4,4'-BIS(4-PHENYL-2H-1,2,3-TRIAZOL-2-YL)STILBENE-2,2'-DISULPHONATE", "inchikey": "TVMXXLUFDNBORP-YHPRVSEPSA-L", "inchi": "InChI=1/C30H22N6O6S2.2Na/c37-43(38,39)29-17-25(35-31-19-27(33-35)21-7-3-1-4-8-21)15-13-23(29)11-12-24-14-16-26(18-30(24)44(40,41)42)36-32-20-28(34-36)22-9-5-2-6-10-22;;/h1-20H,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])N3N=CC(=N3)C4=CC=CC=C4)N5N=CC(=N5)C6=CC=CC=C6"}, {"compound_id": 3453469, "pref_name": "METHYL 2-(2-((1,4-DIMETHYL-3-P-TOLYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "HQUXDPLSULSMJN-RCCKNPSSSA-N", "inchi": "InChI=1S/C24H26N2O4/c1-16-10-12-18(13-11-16)22-17(2)23(26(3)25-22)30-14-19-8-6-7-9-20(19)21(15-28-4)24(27)29-5/h6-13,15H,14H2,1-5H3/b21-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(C)cc3"}, {"compound_id": 3443050, "pref_name": "N-(2-(2-CHLOROPHENYL)-4-OXOTHIAZOLIDIN-3-YL)-1-CYCLOPROPYL-6-FLUORO-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "BLTIBOSXTORIAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H31ClFN5O4S/c1-44-22-10-8-20(9-11-22)37-12-14-38(15-13-37)29-17-28-24(16-27(29)35)31(42)25(18-39(28)21-6-7-21)32(43)36-40-30(41)19-45-33(40)23-4-2-3-5-26(23)34/h2-5,8-11,16-18,21,33H,6-7,12-15,19H2,1H3,(H,36,43)", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)NN5C(SCC5=O)c6ccccc6Cl)C(=O)c4cc3F)C7CC7"}, {"compound_id": 3230524, "pref_name": "1,3-BIS(2-METHYLPHENYL)GUANIDINE", "inchikey": "OPNUROKCUBTKLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)", "smiles": "Cc1ccccc1NC(N)=Nc1ccccc1C"}, {"compound_id": 3445533, "pref_name": "(Z)-5-(2-(4-CHLORO-BENZYLSULFANYL)-4-CHLORO-THIAZOL-5-YL-METHYLENE)-3-(4-BROMOBENZYL)-THIAZOLIDINE-2,4-DIONE", "inchikey": "VBLZIDVWQWVPDO-MFOYZWKCSA-N", "inchi": "InChI=1S/C21H13BrCl2N2O2S3/c22-14-5-1-12(2-6-14)10-26-19(27)17(31-21(26)28)9-16-18(24)25-20(30-16)29-11-13-3-7-15(23)8-4-13/h1-9H,10-11H2/b17-9-", "smiles": "Clc1ccc(CSc2nc(Cl)c(\\C=C\\3/SC(=O)N(Cc4ccc(Br)cc4)C3=O)s2)cc1"}, {"compound_id": 3226423, "pref_name": "TETRASODIUM 7,7'-[[6-(PHENYLAMINO)-1,3,5-TRIAZINE-2,4-DIYL]DIIMINO]BIS[4-HYDROXY-3-[(4-METHOXY-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-1-SULPHONATE]", "inchikey": "LCVMEOAZQPQYKC-UHFFFAOYSA-J", "inchi": "InChI=1/C43H34N10O16S4.4Na/c1-68-25-10-14-31(37(18-25)72(62,63)64)50-52-33-20-35(70(56,57)58)29-16-23(8-12-27(29)39(33)54)45-42-47-41(44-22-6-4-3-5-7-22)48-43(49-42)46-24-9-13-28-30(17-24)36(71(59,60)61)21-34(40(28)55)53-51-32-15-11-26(69-2)19-38(32)73(65,66)67;;;;/h3-21,54-55H,1-2H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H3,44,45,46,47,48,49);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(OC)=CC=C1N=NC=2C=C(C3=CC(=CC=C3C2O)NC4=NC(=NC(=N4)NC5=CC=C6C(O)=C(N=NC7=CC=C(OC)C=C7S(=O)(=O)[O-])C=C(C6=C5)S(=O)(=O)[O-])NC=8C=CC=CC8)S(=O)(=O)[O-]"}, {"compound_id": 3223413, "pref_name": "2-BUTYNOIC ACID", "inchikey": "LUEHNHVFDCZTGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)", "smiles": "CC#CC(=O)O"}, {"compound_id": 3455141, "pref_name": "N-(4-(2-CHLORO-1,1,2-TRIFLUOROETHYLSULFONYL)-2-METHYLPHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "DCOVPDBQSQOHDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClF5N2O4S/c1-8-7-9(30(28,29)17(22,23)15(18)21)5-6-12(8)24-16(27)25-14(26)13-10(19)3-2-4-11(13)20/h2-7,15H,1H3,(H2,24,25,26,27)", "smiles": "Cc1cc(ccc1NC(=O)NC(=O)c2c(F)cccc2F)S(=O)(=O)C(F)(F)C(F)Cl"}, {"compound_id": 3216866, "pref_name": "1,4-BIS[(VINYLOXY)METHYL]CYCLOHEXANE", "inchikey": "TXHDDWGFTSDFEB-LQIBPGRFSA-N", "smiles": "CC=COC1CCC(CC1)OC=CC"}, {"compound_id": 3446643, "pref_name": "2,2-DICHLORO-1-METHYL-N-(5-(PERFLUOROETHYL)-1,3,4-THIADIAZOL-2-YL)CYCLOPROPANECARBOXAMIDE", "inchikey": "XILIPBCAHGOCOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl2F5N3OS/c1-6(2-7(6,10)11)3(20)17-5-19-18-4(21-5)8(12,13)9(14,15)16/h2H2,1H3,(H,17,19,20)", "smiles": "CC1(CC1(Cl)Cl)C(=O)Nc2nnc(s2)C(F)(F)C(F)(F)F"}, {"compound_id": 3220317, "pref_name": "2-METHYLBUTANE-1,2,3,4,-TETROL", "inchikey": "HGVJFBSSLICXEM-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3", "smiles": "OCC(O)C(O)(C)CO"}, {"compound_id": 3459522, "pref_name": "4-[(PYRIDINE-3-YLMETHYLIMINO)-METHYL]-PHENYL OCTANOATE", "inchikey": "HNUZKMOYKANULE-HZHRSRAPSA-N", "inchi": "InChI=1S/C21H26N2O2/c1-2-3-4-5-6-9-21(24)25-20-12-10-18(11-13-20)15-23-17-19-8-7-14-22-16-19/h7-8,10-16H,2-6,9,17H2,1H3/b23-15+", "smiles": "CCCCCCCC(=O)Oc1ccc(\\C=N\\Cc2cccnc2)cc1"}, {"compound_id": 3258121, "pref_name": "1-HEPTANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-PENTADECAFLUORO-N-(PHENYLMETHYL)-", "inchikey": "ZJIFWMOMOPJFRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8F15NO2S/c15-8(16,9(17,18)11(21,22)13(25,26)27)10(19,20)12(23,24)14(28,29)33(31,32)30-6-7-4-2-1-3-5-7/h1-5,30H,6H2", "smiles": "C1=CC=C(C=C1)CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3221020, "pref_name": "S-FURFURYL 2-METHYLPROPANETHIOATE", "inchikey": "PWPUWIDPJVNGQU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O2S/c1-7(2)9(10)12-6-8-4-3-5-11-8/h3-5,7H,6H2,1-2H3", "smiles": "O=C(SCC=1OC=CC1)C(C)C"}, {"compound_id": 3243334, "pref_name": "NK 121", "inchikey": "GGQJPAQXCYUEKB-RXMQYKEDSA-N", "inchi": "InChI=1S/C5H14N2/c1-5(4-7)2-3-6/h5H,2-4,6-7H2,1H3/t5-/m1/s1", "smiles": "[Pt++].C[C@@H](CN)CCN.[OH-]C(=O)C1(CCC1)C([OH-])=O"}, {"compound_id": 3212707, "pref_name": "ACETAMIDE, 2-CHLORO-N-(2-HYDROXYETHYL)-", "inchikey": "YMURLKIIDQPXRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8ClNO2/c5-3-4(8)6-1-2-7/h7H,1-3H2,(H,6,8)", "smiles": "OCCNC(=O)CCl"}, {"compound_id": 3448849, "pref_name": "(2R,3S,3AS,9BR)-2-ETHYL-3-(4-FLUOROBENZYLOXY)-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "WQOTWVCIJFPFHY-ZRNYENFQSA-N", "inchi": "InChI=1S/C20H21FO3/c1-2-17-19(22-11-13-7-9-15(21)10-8-13)20-18(24-17)16-6-4-3-5-14(16)12-23-20/h3-10,17-20H,2,11-12H2,1H3/t17-,18-,19+,20+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OCc4ccc(F)cc4"}, {"compound_id": 3234480, "pref_name": "BENZENESULFONAMIDE, 4-METHYL-N,N-DIPROPYL-", "inchikey": "AUUADVNHIYKUBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO2S/c1-4-10-14(11-5-2)17(15,16)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3", "smiles": "CCCN(CCC)[S](=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3210068, "pref_name": "BENZENE, 1,1'-OXYBIS[(1,1,3,3-TETRAMETHYLBUTYL)-", "inchikey": "AJDONJVWDSZZQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H42O/c1-25(2,3)19-27(7,8)21-11-15-23(16-12-21)29-24-17-13-22(14-18-24)28(9,10)20-26(4,5)6/h11-18H,19-20H2,1-10H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(Oc2ccc(cc2)C(C)(C)CC(C)(C)C)cc1"}, {"compound_id": 3233580, "pref_name": "METHYL 4,5-DIAMINO-O-ANISATE", "inchikey": "SUSCULWPEGQASI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2O3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,10-11H2,1-2H3", "smiles": "O=C(OC)C=1C=C(N)C(N)=CC1OC"}, {"compound_id": 3436249, "pref_name": "N-[3-(6-CHLORO-COUMARIN-4-YLMETHOXY)-PHENYL]-ACETAMIDE", "inchikey": "LUVJKZCHPFSFTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClNO4/c1-11(21)20-14-3-2-4-15(9-14)23-10-12-7-18(22)24-17-6-5-13(19)8-16(12)17/h2-9H,10H2,1H3,(H,20,21)", "smiles": "CC(=O)Nc1cccc(OCC2=CC(=O)Oc3ccc(Cl)cc23)c1"}, {"compound_id": 3241180, "pref_name": "MOLYBDENUM", "inchikey": "ZOKXTWBITQBERF-UHFFFAOYSA-N", "inchi": "InChI=1S/Mo", "smiles": "[Mo]"}, {"compound_id": 3438270, "pref_name": "ETHYL 2-AMINO-4-(4-CHLOROPHENYL)-5,6-DIHYDRO-9-METHYL-5-OXO-4H-PYRANO[3,2-C]QUINOLINE-3-CARBOXYLATE", "inchikey": "FCONSLXDDVQPLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN2O4/c1-3-28-22(27)18-16(12-5-7-13(23)8-6-12)17-19(29-20(18)24)14-10-11(2)4-9-15(14)25-21(17)26/h4-10,16H,3,24H2,1-2H3,(H,25,26)", "smiles": "CCOC(=O)C1=C(N)OC2=C(C1c3ccc(Cl)cc3)C(=O)Nc4ccc(C)cc24"}, {"compound_id": 3214325, "pref_name": "METHYL CYCLOPENTANECARBOXYLATE", "inchikey": "IIHIJFJSXPDTNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-9-7(8)6-4-2-3-5-6/h6H,2-5H2,1H3", "smiles": "COC(=O)C1CCCC1"}, {"compound_id": 3460547, "pref_name": "N-(2-TRIFLUOROPHENYL)-2-[(2-OXO-3-(4-METHOXYPHENYL)-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]-ACETAMIDE", "inchikey": "BYYXROXNKZOHIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18F3N5O3S/c1-37-16-12-10-15(11-13-16)22-24(36)32-23-17-6-2-4-8-19(17)31-25(34(23)33-22)38-14-21(35)30-20-9-5-3-7-18(20)26(27,28)29/h2-13H,14H2,1H3,(H,30,35)", "smiles": "COc1ccc(cc1)C2=NN3C(=Nc4ccccc4C3=NC2=O)SCC(=O)Nc5ccccc5C(F)(F)F"}, {"compound_id": 3246789, "pref_name": "CYCLOPENIN", "inchikey": "APLKWZASYUZSBL-XPCCGILXSA-N", "inchi": "InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17?/m1/s1", "smiles": "CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4"}, {"compound_id": 3196080, "pref_name": "1-BROMO-1,1,2,3,3,3-HEXAFLUOROPROPANE", "inchikey": "UBSZSCBAJXCXOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HBrF6/c4-2(6,7)1(5)3(8,9)10/h1H", "smiles": "FC(C(F)(F)F)C(F)(F)Br"}, {"compound_id": 3252274, "pref_name": "7-(A-D-MANNOPYRANOSYLOXY)-4-METHYL-2H-1-BENZOPYRAN-2-ONE", "inchikey": "YUDPTGPSBJVHCN-VMMWWAARSA-N", "inchi": "InChI=1/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3", "smiles": "CC1=CC(=O)Oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12"}, {"compound_id": 3222366, "pref_name": "2,4-DIHYDROXYBENZOPHENONE", "inchikey": "ZXDDPOHVAMWLBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H", "smiles": "Oc1ccc(C(=O)c2ccccc2)c(O)c1"}, {"compound_id": 3237069, "pref_name": "4-AMINOAZOBENZENE-3,4'-DISULPHONIC ACID", "inchikey": "DCYBHNIOTZBCFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O6S2/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18/h1-7H,13H2,(H,16,17,18)(H,19,20,21)", "smiles": "[Na+].[Na+].Nc1ccc(cc1[S]([O-])(=O)=O)N=Nc2ccc(cc2)[S]([O-])(=O)=O"}, {"compound_id": 3237414, "pref_name": "2,8,9-TRIOXA-5-AZA-1-BORABICYCLO[3.3.3]UNDECANE", "inchikey": "NKPKVNRBHXOADG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12BNO3/c1-4-9-7-10-5-2-8(1)3-6-11-7/h1-6H2", "smiles": "O1B2OCCN(CC1)CCO2"}, {"compound_id": 3259239, "pref_name": "HEXADECYL 4-CHLORO-3-[3-(4-METHOXYPHENYL)-1,3-DIOXO-2-(1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-7H-PURIN-7-YL)PROPYL]ANTHRANILATE", "inchikey": "OFKODGKYJDOSSO-UHFFFAOYSA-N", "inchi": "InChI=1/C40H52ClN5O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-53-39(50)29-23-24-30(41)31(32(29)42)36(48)33(35(47)27-19-21-28(52-4)22-20-27)46-26-43-37-34(46)38(49)45(3)40(51)44(37)2/h19-24,26,33H,5-18,25,42H2,1-4H3", "smiles": "O=C(OCCCCCCCCCCCCCCCC)C1=CC=C(Cl)C(C(=O)C(C(=O)C2=CC=C(OC)C=C2)N3C=NC4=C3C(=O)N(C(=O)N4C)C)=C1N"}, {"compound_id": 3449631, "pref_name": "(S)-6-CHLORO-N2-ETHYL-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "QDWNIMWOSOMTIX-VIFPVBQESA-N", "inchi": "InChI=1S/C13H16ClN5/c1-3-15-12-17-11(14)18-13(19-12)16-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,15,16,17,18,19)/t9-/m0/s1", "smiles": "CCNc1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1"}, {"compound_id": 3194857, "pref_name": "N-FORMYL-L-GLUTAMIC ACID", "inchikey": "ADZLWSMFHHHOBV-BYPYZUCNSA-N", "inchi": "InChI=1/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "O=CNC(C(=O)O)CCC(=O)O"}, {"compound_id": 3449762, "pref_name": "2-(4-(3-METHOXYPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "HPDLTNPDKCISPC-WOJGMQOQSA-N", "inchi": "InChI=1S/C17H19NO4/c1-3-21-18-11-12-20-14-7-9-15(10-8-14)22-17-6-4-5-16(13-17)19-2/h4-11,13H,3,12H2,1-2H3/b18-11+", "smiles": "CCO\\N=C\\COc1ccc(Oc2cccc(OC)c2)cc1"}, {"compound_id": 3221251, "pref_name": "1-CHLORO-2-FLUOROETHYLENE", "inchikey": "MTKHTBWXSHYCGS-OWOJBTEDSA-N", "inchi": "InChI=1/C2H2ClF/c3-1-2-4/h1-2H", "smiles": "FC=CCl"}, {"compound_id": 3221513, "pref_name": "BORIC ACID, ZINC SALT", "inchikey": "BIKXLKXABVUSMH-UHFFFAOYSA-N", "inchi": "InChI=1S/2BO3.3Zn/c2*2-1(3)4;;;/q2*-3;3*+2", "smiles": "[Zn++].[Zn++].[Zn++].[O-]B([O-])[O-].[O-]B([O-])[O-]"}, {"compound_id": 3206652, "pref_name": "2,3,3,3-TETRAFLUORO-2-(TRIFLUOROMETHYL)PROPANENITRILE", "inchikey": "AASDJASZOZGYMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F7N/c5-2(1-12,3(6,7)8)4(9,10)11", "smiles": "FC(F)(F)C(F)(C#N)C(F)(F)F"}, {"compound_id": 3243035, "pref_name": "DECANE, 4-METHYL-", "inchikey": "DVWZNKLWPILULD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24/c1-4-6-7-8-10-11(3)9-5-2/h11H,4-10H2,1-3H3", "smiles": "CCCCCCC(C)CCC"}, {"compound_id": 3255550, "pref_name": "(1-METHYLETHYLIDENE)BIS[4,1-PHENYLENEOXY(1-METHYL-2,1-ETHANEDIYL)] BISMETHACRYLATE", "inchikey": "PPQQLTZAHODMPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C29H36O6/c1-19(2)27(30)34-21(5)17-32-25-13-9-23(10-14-25)29(7,8)24-11-15-26(16-12-24)33-18-22(6)35-28(31)20(3)4/h9-16,21-22H,1,3,17-18H2,2,4-8H3", "smiles": "O=C(OC(C)COC1=CC=C(C=C1)C(C2=CC=C(OCC(OC(=O)C(=C)C)C)C=C2)(C)C)C(=C)C"}, {"compound_id": 3447680, "pref_name": "3-(3,4-DICHLOROPHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "XWEHPLWONFJTPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO3/c1-6(2)10-11(16)15(12(17)18-10)7-3-4-8(13)9(14)5-7/h3-5H,1-2H3", "smiles": "CC(=C1OC(=O)N(C1=O)c2ccc(Cl)c(Cl)c2)C"}, {"compound_id": 3203569, "pref_name": "3,4-DIHYDRO-2,5,8-TRIMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-2H-BENZOPYRAN-6-OL", "inchikey": "WGVKWNUPNGFDFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3", "smiles": "OC=1C=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C"}, {"compound_id": 3198171, "pref_name": "S-PROPIONYLCOENZYME A", "inchikey": "IBXGFBZQOYTDGC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28N6O12P2S/c1-2-12(26)39-6-4-20-11(25)3-5-33-38(31,32)34-7-10-15(36-37(28,29)30)14(27)18(35-10)24-9-23-13-16(19)21-8-22-17(13)24/h8-10,14-15,18,27H,2-7H2,1H3,(H,20,25)(H,31,32)(H2,19,21,22)(H2,28,29,30)", "smiles": "O=C(SCCNC(=O)CCOP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CC"}, {"compound_id": 3441418, "pref_name": "1-METHOXY-3-ETHOXYBENZENE", "inchikey": "SHVXEVZVJAOTNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-3-11-9-6-4-5-8(7-9)10-2/h4-7H,3H2,1-2H3", "smiles": "CCOc1cccc(OC)c1"}, {"compound_id": 3432982, "pref_name": "3-{[[BIS-(2-METHOXY-ETHOXY)-PHOSPHORYL]-(2-FLUORO-PHENYL)-METHYL]-AMINO}-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID 2-ETHOXY-ETHYL ESTER", "inchikey": "CZSDTXTURJFGRY-DYTRJAOYSA-N", "inchi": "InChI=1S/C22H32FN2O8PS/c1-5-30-12-13-31-22(26)18(16-24)21(35-4)25-20(17-8-6-7-9-19(17)23)34(27,32-14-10-28-2)33-15-11-29-3/h6-9,20,25H,5,10-15H2,1-4H3/b21-18+", "smiles": "CCOCCOC(=O)\\C(=C(/NC(c1ccccc1F)P(=O)(OCCOC)OCCOC)\\SC)\\C#N"}, {"compound_id": 3444233, "pref_name": "5-(2-CHLORO-PYRIDIN-3-YLOXY)-7,12-DIOXA-1,11-DIAZA-BENZO[A]ANTHRACENE", "inchikey": "ZLKIVCGIMSKCAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H10ClN3O3/c20-18-12(5-2-8-22-18)24-14-10-15-17(16-11(14)4-1-7-21-16)26-19-13(25-15)6-3-9-23-19/h1-10H", "smiles": "Clc1ncccc1Oc2cc3Oc4cccnc4Oc3c5ncccc25"}, {"compound_id": 3215960, "pref_name": "5-ISOBUTYL-1-METHOXYHEX-5-ENE", "inchikey": "IJCNAXBBGXNYCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-10(2)9-11(3)7-5-6-8-12-4/h10H,3,5-9H2,1-2,4H3", "smiles": "COCCCCC(=C)CC(C)C"}, {"compound_id": 3244587, "pref_name": "SODIUM 6-AMINO-5-[[2-[(ETHYLPHENYLAMINO)SULPHONYL]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "CKTWUZVWKLISAA-UHFFFAOYSA-M", "inchi": "InChI=1/C24H22N4O6S2.Na/c1-2-28(17-8-4-3-5-9-17)35(30,31)22-11-7-6-10-20(22)26-27-24-19(25)13-12-16-14-18(36(32,33)34)15-21(29)23(16)24;/h3-15,29H,2,25H2,1H3,(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].CCN(c1ccccc1)S(=O)(=O)c4ccccc4N=Nc2c(N)ccc3cc(cc(O)c23)S([O-])(=O)=O"}, {"compound_id": 3221624, "pref_name": "ALPHA-OH NDPA", "inchikey": "WYYFOPVMKKUFNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O2/c1-3-5-8(7-10)6(9)4-2/h6,9H,3-5H2,1-2H3", "smiles": "CCCN(C(CC)O)N=O"}, {"compound_id": 3200873, "pref_name": "STILBENE-4,4'-DICARBOXYLIC ACID", "inchikey": "SBBQDUFLZGOASY-OWOJBTEDSA-N", "inchi": "InChI=1/C16H12O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H,17,18)(H,19,20)", "smiles": "O=C(O)C1=CC=C(C=CC2=CC=C(C=C2)C(=O)O)C=C1"}, {"compound_id": 3432923, "pref_name": "ISOMETAMIDIUM", "inchikey": "UGKOYGZYLRKTJH-UHFFFAOYSA-O", "inchi": "InChI=1S/C28H25N7/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31/h3-17,29H,2H2,1H3,(H4,30,31,32,33)/p+1", "smiles": "CC[n+]1c(c2ccccc2)c3cc(NN=Nc4cccc(c4)C(=N)N)ccc3c5ccc(N)cc15"}, {"compound_id": 3431614, "pref_name": "AMINO(PHENYL)METHYLPHOSPHONIC ACID", "inchikey": "ZKFNOUUKULVDOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)", "smiles": "NC(c1ccccc1)P(=O)(O)O"}, {"compound_id": 2123019, "pref_name": "AMPRENAVIR", "inchikey": "YMARZQAQMVYCKC-OEMFJLHTSA-N", "inchi": "InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1", "smiles": "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3250149, "pref_name": "BENZOIC ACID, 3,3'-[CARBONYLBIS(IMINO-4,1-PHENYLENEAZO)]BIS[6-HYDROXY-", "inchikey": "RGFYLWOAVUGTJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20N6O7/c34-23-11-9-19(13-21(23)25(36)37)32-30-17-5-1-15(2-6-17)28-27(40)29-16-3-7-18(8-4-16)31-33-20-10-12-24(35)22(14-20)26(38)39/h1-14,34-35H,(H,36,37)(H,38,39)(H2,28,29,40)/b32-30+,33-31+", "smiles": "OC(=O)C1=CC(=CC=C1O)N=NC1=CC=C(NC(=O)NC2=CC=C(C=C2)N=NC2=CC=C(O)C(=C2)C(O)=O)C=C1"}, {"compound_id": 3198655, "pref_name": "PENTITOL", "inchikey": "HEBKCHPVOIAQTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2", "smiles": "OCC(O)C(O)C(O)CO"}, {"compound_id": 3460718, "pref_name": "3-(4-(5-(4-METHOXYPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "ONWBSWVAVLPAJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H26N4O3/c1-21-33-28-11-7-6-10-27(28)32(38)35(21)25-16-12-24(13-17-25)31(37)36-30(23-14-18-26(39-2)19-15-23)20-29(34-36)22-8-4-3-5-9-22/h3-19,30H,20H2,1-2H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)N4C(=Nc5ccccc5C4=O)C)c6ccccc6"}, {"compound_id": 3250827, "pref_name": "THIAZOLE, 4,5-DIHYDRO-2-ETHYL-", "inchikey": "VBLYWGDAYORRDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NS/c1-2-5-6-3-4-7-5/h2-4H2,1H3", "smiles": "CCC1=NCCS1"}, {"compound_id": 2123679, "pref_name": "DIATRIZOATE SODIUM", "inchikey": "ZEYOIOAKZLALAP-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1", "smiles": "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+]"}, {"compound_id": 3222176, "pref_name": "HYPOTAURINE", "inchikey": "VVIUBCNYACGLLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)/p-1", "smiles": "NCC[S]([O-])=O"}, {"compound_id": 3204008, "pref_name": "3-(ALLYLOXY)-2-CHLOROPROPYL DICHLOROPHOSPHITE", "inchikey": "RFLZRJJJPBIOQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10Cl3O4P/c1-2-3-10-4-6(7)5-11-14(12-8)13-9/h2,6H,1,3-5H2", "smiles": "ClOP(OCl)OCC(Cl)COCC=C"}, {"compound_id": 2321770, "pref_name": "LASMIDITAN SUCCINATE", "inchikey": "MSOIHUHNGPOCTH-UHFFFAOYSA-N", "inchi": "InChI=1S/2C19H18F3N3O2.C4H6O4/c2*1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22;5-3(6)1-2-4(7)8/h2*2-4,9-11H,5-8H2,1H3,(H,23,24,27);1-2H2,(H,5,6)(H,7,8)", "smiles": "CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.O=C(O)CCC(=O)O"}, {"compound_id": 3251995, "pref_name": "L-METHIONYL-L-ISOLEUCINE", "inchikey": "OGGRSJFVXREKOR-CIUDSAMLSA-N", "inchi": "InChI=1S/C11H22N2O3S/c1-4-7(2)9(11(15)16)13-10(14)8(12)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O"}, {"compound_id": 3252631, "pref_name": "DIISOBUTYL MALONATE", "inchikey": "SWBJZPDGKVYSLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-8(2)6-14-10(12)5-11(13)15-7-9(3)4/h8-9H,5-7H2,1-4H3", "smiles": "CC(C)COC(=O)CC(=O)OCC(C)C"}, {"compound_id": 3454968, "pref_name": "(E)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANOACETIMIDAMIDE", "inchikey": "AYEAUPRZTZWBBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN4/c1-7(14-6-11)12-4-8-2-3-9(10)13-5-8/h2-3,5H,4H2,1H3,(H,12,14)", "smiles": "C\\C(=N/C#N)\\NCc1ccc(Cl)nc1"}, {"compound_id": 3234123, "pref_name": "4-(ACRYLOYLAMINO)BENZAMIDE", "inchikey": "XNZARJWTVPTCFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O2/c1-2-9(13)12-8-5-3-7(4-6-8)10(11)14/h2-6H,1H2,(H2,11,14)(H,12,13)", "smiles": "NC(=O)c1ccc(NC(=O)C=C)cc1"}, {"compound_id": 3455675, "pref_name": "N1-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)-2-(METHOXYIMINO)-N3,N3-DIMETHYLMALONAMIDE", "inchikey": "YGXAJFYTUGTOBN-ZSOIEALJSA-N", "inchi": "InChI=1S/C11H18N4O4/c1-11(2)6-7(13-19-11)12-9(16)8(14-18-5)10(17)15(3)4/h6H2,1-5H3,(H,12,13,16)/b14-8-", "smiles": "CO\\N=C(\\C(=O)NC1=NOC(C)(C)C1)/C(=O)N(C)C"}, {"compound_id": 3255172, "pref_name": "1,2,4-TRIMETHYLPIPERAZINE", "inchikey": "UAIVFDJJMVMUGY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16N2/c1-7-6-8(2)4-5-9(7)3/h7H,4-6H2,1-3H3", "smiles": "N1(C)CCN(C)C(C)C1"}, {"compound_id": 3212387, "pref_name": "[D\u2010ASP3,(E)-DHB7]MC\u2010HTYY", "inchikey": "WIUASVUEJTVYML-YBHJWNOCSA-N", "inchi": "InChI=1S/C55H69N7O14/c1-7-40-51(69)56-34(5)50(68)60-42(24-18-35-14-19-38(63)20-15-35)52(70)62-45(55(74)75)30-48(66)58-44(28-37-16-21-39(64)22-17-37)53(71)59-41(33(4)49(67)61-43(54(72)73)25-26-47(65)57-40)23-13-31(2)27-32(3)46(76-6)29-36-11-9-8-10-12-36/h7-17,19-23,27,32-34,41-46,63-64H,18,24-26,28-30H2,1-6H3,(H,56,69)(H,57,65)(H,58,66)(H,59,71)(H,60,68)(H,61,67)(H,62,70)(H,72,73)(H,74,75)/b23-13+,31-27+,40-7+/t32-,33-,34+,41-,42-,43+,44-,45+,46-/m0/s1", "smiles": "O=C(N/C(C(N[C@@H](C1=O)C)=O)=C/C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CC3=CC=C(O)C=C3)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCC4=CC=C(O)C=C4)=O)=O)=O)=O"}, {"compound_id": 3437971, "pref_name": "ETHYL 3-(2,3-DIMETHOXYPHENYL)-2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)ACRYLATE", "inchikey": "YFCRBJZXZJOALR-HAVVHWLPSA-N", "inchi": "InChI=1S/C29H27NO7S/c1-4-36-28(32)23(17-20-6-5-7-24(34-2)26(20)35-3)19-10-14-22(15-11-19)37-21-12-8-18(9-13-21)16-25-27(31)30-29(33)38-25/h5-15,17,25H,4,16H2,1-3H3,(H,30,31,33)/b23-17+", "smiles": "CCOC(=O)\\C(=C\\c1cccc(OC)c1OC)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3200908, "pref_name": "4-ETHOXYSALICYLIC ACID", "inchikey": "DVZPQHRWOUXUPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-2-13-6-3-4-7(9(11)12)8(10)5-6/h3-5,10H,2H2,1H3,(H,11,12)", "smiles": "CCOc1cc(O)c(cc1)C(=O)O"}, {"compound_id": 3195390, "pref_name": "DIETHYLALUMINIUM IODIDE", "inchikey": "PPQUYYAZSOKTQD-UHFFFAOYSA-M", "inchi": "InChI=1/2C2H5.Al.HI/c2*1-2;;/h2*1H2,2H3;;1H/q;;+1;/p-1/rC4H10Al.HI/c1-3-5-4-2;/h3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].CC[Al+]CC"}, {"compound_id": 3455766, "pref_name": "OKARAMINE C", "inchikey": "YWLAQSLUIQTZON-RECIGGTHSA-N", "inchi": "InChI=1S/C32H36N4O3/c1-7-30(3,4)26-20(19-13-9-11-15-22(19)33-26)17-23-28(38)35-25(27(37)34-23)18-32(39)21-14-10-12-16-24(21)36(29(32)35)31(5,6)8-2/h7-16,23,25,29,33,39H,1-2,17-18H2,3-6H3,(H,34,37)/t23?,25-,29-,32-/m1/s1", "smiles": "CC(C)(C=C)N1[C@H]2N3[C@H](C[C@@]2(O)c4ccccc14)C(=O)NC(Cc5c([nH]c6ccccc56)C(C)(C)C=C)C3=O"}, {"compound_id": 2320522, "pref_name": "SR16234", "inchikey": "OHCPNHFLPCVWRG-YQOGLFJVSA-N", "inchi": "InChI=1S/C33H47NO3/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3/t22-,25-,28?,29?,32?,33-/m1/s1", "smiles": "CCN(CC)Cc1ccc(OCC[C@H]2CCC3C4C(CC[C@@]32C)c2ccc(O)cc2C[C@H]4C)c(OC)c1"}, {"compound_id": 3253466, "pref_name": "2-METHOXY-5-(2-OXOPROPYL)BENZENE-1-SULFONAMIDE", "inchikey": "MQQJFLHZXQRKKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4S/c1-7(12)5-8-3-4-9(15-2)10(6-8)16(11,13)14/h3-4,6H,5H2,1-2H3,(H2,11,13,14)", "smiles": "COc1ccc(CC(C)=O)cc1S(N)(=O)=O"}, {"compound_id": 3248002, "pref_name": "SPINOSYN B", "inchikey": "VESRDXZDAAOUHS-KXRJSVEISA-N", "inchi": "InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1", "smiles": "CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](NC)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC"}, {"compound_id": 3244512, "pref_name": "5-BROMO-6-METHYL-3-NITROPYRIDINE-2-AMINE", "inchikey": "CRELZBHEKSIUDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6BrN3O2/c1-3-4(7)2-5(10(11)12)6(8)9-3/h2H,1H3,(H2,8,9)", "smiles": "Cc1c(Br)cc(c(N)n1)[N+](=O)[O-]"}, {"compound_id": 3212430, "pref_name": "TOSAGESTIN", "inchikey": "YJSTYQGZKJHXLN-OLGWUGKESA-N", "inchi": "InChI=1S/C21H24O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,9-11,16-19,23H,2,5-8,12H2,3H3/t16-,17-,18-,19+,20-,21-/m0/s1", "smiles": "C[C@]12CC(=C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C"}, {"compound_id": 3255543, "pref_name": "METHYL 4-(METHYLTHIO)BUTYRATE", "inchikey": "HQDLZISNHUMXEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2S/c1-8-6(7)4-3-5-9-2/h3-5H2,1-2H3", "smiles": "COC(=O)CCCSC"}, {"compound_id": 3215715, "pref_name": "2-(PYRROLIDIN-1-YL)-1-(THIOPHEN-2-YL)PENTAN-1-ONE", "inchikey": "OOSRPGUQJAKBLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NOS/c1-2-6-11(14-8-3-4-9-14)13(15)12-7-5-10-16-12/h5,7,10-11H,2-4,6,8-9H2,1H3", "smiles": "CCCC(C(=O)C1=CC=CS1)N2CCCC2"}, {"compound_id": 3221287, "pref_name": "7-ANILINO-3-[[4-[(4-CHLORO-2-SULPHOPHENYL)AZO]-2-METHOXY-6-SULPHONAPHTHYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "ILAVSFDCLNQBQY-UHFFFAOYSA-N", "inchi": "InChI=1/C33H24ClN5O11S3/c1-50-28-17-27(37-36-26-12-7-19(34)15-29(26)52(44,45)46)25-16-22(51(41,42)43)9-11-24(25)31(28)38-39-32-30(53(47,48)49)14-18-13-21(8-10-23(18)33(32)40)35-20-5-3-2-4-6-20/h2-17,35,40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)", "smiles": "O=S(=O)(O)C=1C=CC2=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)O)NC=5C=CC=CC5)C(OC)=CC(N=NC6=CC=C(Cl)C=C6S(=O)(=O)O)=C2C1"}, {"compound_id": 3206474, "pref_name": "2-(1-PHENYLETHYL)PHENYL DIHYDROGEN PHOSPHATE", "inchikey": "FYMUMQJGVYLCJF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15O4P/c1-11(12-7-3-2-4-8-12)13-9-5-6-10-14(13)18-19(15,16)17/h2-11H,1H3,(H2,15,16,17)", "smiles": "O=P(O)(O)OC=1C=CC=CC1C(C=2C=CC=CC2)C"}, {"compound_id": 3225269, "pref_name": "AFLATOXIN B1- EXO-8,9-OXIDE ", "inchikey": "KHBXRZGALJGBPA-LMEGTBPZSA-N", "inchi": "InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14?,16+,17?/m1/s1", "smiles": "COc1cc2c([C@@H]3C4C(O4)O[C@@H]3O2)c2c1c1CCC(=O)c1c(=O)o2"}, {"compound_id": 3438364, "pref_name": "(E)ETHYL 2-AMINO-4-(4-CHLOROPHENYL)-9-(4-CHLOROSTYRYL)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBOXYLATE", "inchikey": "HFEBJATVOMRGIT-LHHJGKSTSA-N", "inchi": "InChI=1S/C29H22Cl2N2O3/c1-2-35-29(34)25-24(18-6-12-21(31)13-7-18)23-16-9-19-8-15-22(33-26(19)27(23)36-28(25)32)14-5-17-3-10-20(30)11-4-17/h3-16,24H,2,32H2,1H3/b14-5+", "smiles": "CCOC(=O)C1=C(N)Oc2c(ccc3ccc(\\C=C\\c4ccc(Cl)cc4)nc23)C1c5ccc(Cl)cc5"}, {"compound_id": 3238758, "pref_name": "4-ETHYLPYRIDINE", "inchikey": "VJXRKZJMGVSXPX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3", "smiles": "N=1C=CC(=CC1)CC"}, {"compound_id": 3227340, "pref_name": "LEWISITE 2: BIS(2-CHLOROVINYL)CHLOROARSINE", "inchikey": "YRFJGLQNTWLXKO-ZPUQHVIOSA-N", "inchi": "InChI=1S/C4H4AsCl3/c6-3-1-5(8)2-4-7/h1-4H/b3-1+,4-2+", "smiles": "Cl/C=C/[As](Cl)/C=C/Cl"}, {"compound_id": 2127624, "pref_name": "ONO-8539", "inchikey": "ALLLQQUASFFEKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N2O5S2/c1-16(2)14-27(34(30,31)25-26-9-10-33-25)22-12-18-5-4-6-19(18)13-23(22)32-15-21-8-7-20(24(28)29)11-17(21)3/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,29)", "smiles": "Cc1cc(C(=O)O)ccc1COc1cc2c(cc1N(CC(C)C)S(=O)(=O)c1nccs1)CCC2"}, {"compound_id": 3238970, "pref_name": "2,6-DIMETHYL-3-NITROPYRIDINE", "inchikey": "AETHUDGJSSKZKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-5-3-4-7(9(10)11)6(2)8-5/h3-4H,1-2H3", "smiles": "Cc1ccc(c(C)n1)[N+](=O)[O-]"}, {"compound_id": 3231350, "pref_name": "METHYL NICOTINOYLACETATE", "inchikey": "JUQKVXRLRKKRPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7/h2-4,6H,5H2,1H3", "smiles": "COC(=O)CC(=O)C1=CC=CN=C1"}, {"compound_id": 3446364, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(4''-NITRO)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "AVZGBGRFRXXNEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19N3O2/c31-30(32)22-17-15-21(16-18-22)29-26(20-11-5-2-6-12-20)27(29)23-13-7-8-14-24(23)28-25(27)19-9-3-1-4-10-19/h1-18,26H", "smiles": "[O-][N+](=O)c1ccc(cc1)N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3231175, "pref_name": "4,4'-((PHENYLIMINO)BIS(METHYLENE))BIS(BENZENESULPHONIC) ACID", "inchikey": "LFAQPTTZBFNESY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO6S2/c22-28(23,24)19-10-6-16(7-11-19)14-21(18-4-2-1-3-5-18)15-17-8-12-20(13-9-17)29(25,26)27/h1-13H,14-15H2,(H,22,23,24)(H,25,26,27)", "smiles": "OS(=O)(=O)C1=CC=C(CN(CC2=CC=C(C=C2)S(O)(=O)=O)C2=CC=CC=C2)C=C1"}, {"compound_id": 3442740, "pref_name": "N1-(((3AR,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)METHYL)-N12-(((3AS,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)METHYL)DODECANE-1,12-DIAMINE", "inchikey": "PGQIKSNPSNFOPG-QJPNVUQUSA-N", "inchi": "InChI=1S/C42H64N2O8/c1-41(2)49-37-35(45-29-31-21-15-13-16-22-31)33(47-39(37)51-41)27-43-25-19-11-9-7-5-6-8-10-12-20-26-44-28-34-36(46-30-32-23-17-14-18-24-32)38-40(48-34)52-42(3,4)50-38/h13-18,21-24,33-40,43-44H,5-12,19-20,25-30H2,1-4H3/t33?,34?,35-,36+,37+,38-,39+,40-", "smiles": "CC1(C)O[C@H]2OC(CNCCCCCCCCCCCCNCC3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5)[C@H](OCc6ccccc6)[C@H]2O1"}, {"compound_id": 3434175, "pref_name": "ETHYL 7-AMINO-8-ETHOXYPHENAZINE-1-CARBOXYLATE", "inchikey": "AHENBEZRGWJKIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3/c1-3-22-15-9-14-13(8-11(15)18)19-12-7-5-6-10(16(12)20-14)17(21)23-4-2/h5-9H,3-4,18H2,1-2H3", "smiles": "CCOC(=O)c1cccc2nc3cc(N)c(OCC)cc3nc12"}, {"compound_id": 3230166, "pref_name": "4-METHOXY-2-NITROBENZENESULPHONYL CHLORIDE", "inchikey": "OGHAPVZVXLHURO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO5S/c1-14-5-2-3-7(15(8,12)13)6(4-5)9(10)11/h2-4H,1H3", "smiles": "COc1cc(c(cc1)S(=O)(=O)Cl)[N+](=O)[O-]"}, {"compound_id": 2125358, "pref_name": "TAMSULOSIN HYDROCHLORIDE", "inchikey": "ZZIZZTHXZRDOFM-XFULWGLBSA-N", "inchi": "InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m1./s1", "smiles": "CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl"}, {"compound_id": 3250606, "pref_name": "4-THIAZOLIDINONE, 3-ETHYL-5-[1-METHYL-2-(3-METHYL-2-THIAZOLIDINYLIDENE)ETHYLIDENE]-2-THIOXO-", "inchikey": "LOQHVCVQRNEXDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2OS3/c1-4-14-11(15)10(18-12(14)16)8(2)7-9-13(3)5-6-17-9/h7H,4-6H2,1-3H3/b9-7-,10-8-", "smiles": "CCN1C(=S)S/C(=C(/C)C=C2/SCCN2C)/C1=O"}, {"compound_id": 3239701, "pref_name": "2,4,6-TRIMETHYL-2,4,6-TRIVINYLCYCLOTRISILAZANE", "inchikey": "RFSBGZWBVNPVNN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21N3Si3/c1-7-13(4)10-14(5,8-2)12-15(6,9-3)11-13/h7-12H,1-3H2,4-6H3", "smiles": "C=C[Si]1(N[Si](C=C)(N[Si](C=C)(N1)C)C)C"}, {"compound_id": 3239377, "pref_name": "GLUTARALDEHYDE", "inchikey": "SXRSQZLOMIGNAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2", "smiles": "O=CCCCC=O"}, {"compound_id": 3197044, "pref_name": "2,4,6,8-TETRAMETHYL-2,4,6,8-TETRAKIS(3,3,3-TRIFLUOROPROPYL)CYCLOTETRASILOXANE", "inchikey": "XOVNCWWRDSAYNE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28F12O4Si4/c1-33(9-5-13(17,18)19)29-34(2,10-6-14(20,21)22)31-36(4,12-8-16(26,27)28)32-35(3,30-33)11-7-15(23,24)25/h5-12H2,1-4H3", "smiles": "FC(F)(F)CC[Si]1(O[Si](O[Si](O[Si](O1)(C)CCC(F)(F)F)(C)CCC(F)(F)F)(C)CCC(F)(F)F)C"}, {"compound_id": 3215616, "pref_name": "DIOCTYL DISULPHOXIDE", "inchikey": "UBCASRCXBQBPCA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34O2S2/c1-3-5-7-9-11-13-15-19(17)20(18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "O=S(S(=O)CCCCCCCC)CCCCCCCC"}, {"compound_id": 3214270, "pref_name": "2,2,2-TRIBROMO-1-CHLOROETHYL 2,3-DIBROMOPROPIONATE", "inchikey": "NGCYKKQMUGJOQS-UHFFFAOYSA-N", "inchi": "InChI=1/C5H4Br5ClO2/c6-1-2(7)3(12)13-4(11)5(8,9)10/h2,4H,1H2", "smiles": "O=C(OC(Cl)C(Br)(Br)Br)C(Br)CBr"}, {"compound_id": 3204393, "pref_name": "CARBONIC ACID, DIBUTYL ESTER", "inchikey": "QLVWOKQMDLQXNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O3/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCOC(=O)OCCCC"}, {"compound_id": 3257290, "pref_name": "[SER7]MC-HTYR", "inchikey": "XDDLLCZTPLZHNO-ZOIKCHQHSA-N", "inchi": "InChI=1S/C52H74N10O14/c1-28(25-29(2)41(76-6)26-34-11-8-7-9-12-34)14-20-36-30(3)44(66)61-39(50(72)73)22-23-42(65)57-40(27-63)49(71)56-32(5)46(68)60-38(21-17-33-15-18-35(64)19-16-33)48(70)62-43(51(74)75)31(4)45(67)59-37(47(69)58-36)13-10-24-55-52(53)54/h7-9,11-12,14-16,18-20,25,29-32,36-41,43,63-64H,10,13,17,21-24,26-27H2,1-6H3,(H,56,71)(H,57,65)(H,58,69)(H,59,67)(H,60,68)(H,61,66)(H,62,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-14+,28-25+/t29-,30-,31-,32+,36-,37-,38-,39+,40-,41-,43+/m0/s1", "smiles": "O=C(N[C@@H](CO)C(N[C@H](C)C1=O)=O)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 2321080, "pref_name": "BUTRIPTYLINE", "inchikey": "ALELTFCQZDXAMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3", "smiles": "CC(CC1c2ccccc2CCc2ccccc21)CN(C)C"}, {"compound_id": 3196879, "pref_name": "DEHYDROEMETINE", "inchikey": "XXLZPUYGHQWHRN-RPBOFIJWSA-N", "inchi": "InChI=1/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3", "smiles": "O(C=1C=C2C(=CC1OC)C(NCC2)CC3=C(CN4CCC5=CC(OC)=C(OC)C=C5C4C3)CC)C"}, {"compound_id": 3227149, "pref_name": "2-METHYLVALERYL CHLORIDE", "inchikey": "MFIQXAVMTLKUJR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11ClO/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3", "smiles": "O=C(Cl)C(C)CCC"}, {"compound_id": 3444191, "pref_name": "RAC-2-(BENZO[D][1,3]DIOXOL-5-YL)-2-(6-CHLORO-1-METHYL-1H-INDOL-3-YL)-N-(2-METHOXY-4-METHYLPHENYLSULFONYL)ACETAMIDE", "inchikey": "FDVBFLHJYUCEKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClN2O6S/c1-15-4-9-24(23(10-15)33-3)36(31,32)28-26(30)25(16-5-8-21-22(11-16)35-14-34-21)19-13-29(2)20-12-17(27)6-7-18(19)20/h4-13,25H,14H2,1-3H3,(H,28,30)", "smiles": "COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c2ccc3OCOc3c2)c4cn(C)c5cc(Cl)ccc45"}, {"compound_id": 3242552, "pref_name": "N-(4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOL-3-YL)-N2-(2-METHYLPROPIONYL)-N2-OCTADECYL-L-ASPARAGINE", "inchikey": "JLUISDDIQNPTPU-PMERELPUSA-N", "inchi": "InChI=1/C35H56N4O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-38(34(42)28(2)3)30(35(43)44)26-32(40)36-31-27-33(41)39(37-31)29-23-20-19-21-24-29/h19-21,23-24,28,30H,4-18,22,25-27H2,1-3H3,(H,43,44)(H,36,37,40)", "smiles": "O=C(O)C(N(C(=O)C(C)C)CCCCCCCCCCCCCCCCCC)CC(=O)NC1=NN(C(=O)C1)C=2C=CC=CC2"}, {"compound_id": 3219162, "pref_name": "NAPHTHACENE", "inchikey": "IFLREYGFSNHWGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H", "smiles": "c1cc2cc3cc4ccccc4cc3cc2cc1"}, {"compound_id": 3197076, "pref_name": "BICYCLO[4.1.0]HEPT-4-ENE-3-METHANOL, 4,7,7-TRIMETHYL-, 3-ACETATE", "inchikey": "JKPMQDRFEWGKLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-8-5-11-12(13(11,3)4)6-10(8)7-15-9(2)14/h5,10-12H,6-7H2,1-4H3", "smiles": "CC(=O)OCC1CC2C(C=C1C)C2(C)C"}, {"compound_id": 3219746, "pref_name": "METHYL (METHYLSULPHINYL)ACETATE", "inchikey": "DWNQOKWDJKLVEW-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8O3S/c1-7-4(5)3-8(2)6/h3H2,1-2H3", "smiles": "O=C(OC)CS(=O)C"}, {"compound_id": 3450308, "pref_name": "N-(2-(HEXAN-2-YL)THIOPHEN-3-YL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "SBTMBSWHVJFOKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20F3N3OS/c1-4-5-6-10(2)13-12(7-8-24-13)20-15(23)11-9-22(3)21-14(11)16(17,18)19/h7-10H,4-6H2,1-3H3,(H,20,23)", "smiles": "CCCCC(C)c1sccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3210727, "pref_name": "3-METHYL-5-(3,4,4A,5,6,7,8,8A-OCTAHYDRO-2,5,5,8A-TETRAMETHYL-1-NAPHTHYL)PENT-2-EN-1-AL", "inchikey": "MXYNLAVXJVCXNM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H32O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,14,18H,6-10,12-13H2,1-5H3", "smiles": "O=CC=C(C)CCC1=C(C)CCC2C1(C)CCCC2(C)C"}, {"compound_id": 3226744, "pref_name": "1,4-BIS(2,2,2-TRIFLUOROETHOXY)BENZENE", "inchikey": "ZHUBFESHPMGIDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8F6O2/c11-9(12,13)5-17-7-1-2-8(4-3-7)18-6-10(14,15)16/h1-4H,5-6H2", "smiles": "FC(F)(F)COC1=CC=C(OCC(F)(F)F)C=C1"}, {"compound_id": 3252847, "pref_name": "ALPHAMEPRODINE [INN:BAN:DCF]", "inchikey": "ODEGQXRCQDVXSJ-WMLDXEAASA-N", "inchi": "InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1", "smiles": "CC[C@H]1CN(C)CC[C@]1(OC(=O)CC)c1ccccc1"}, {"compound_id": 3201620, "pref_name": "[4-(BENZYLOXY)PHENYL]HYDRAZINE MONOHYDROCHLORIDE", "inchikey": "OVNUPJXMCMTQCN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14N2O.ClH/c14-15-12-6-8-13(9-7-12)16-10-11-4-2-1-3-5-11;/h1-9,15H,10,14H2;1H", "smiles": "Cl.O(C1=CC=C(C=C1)NN)CC=2C=CC=CC2"}, {"compound_id": 2318740, "pref_name": "DORAMAPIMOD", "inchikey": "MVCOAUNKQVWQHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)", "smiles": "Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1"}, {"compound_id": 3428156, "pref_name": "CYCLOPROPANESULFONIC ACID [5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-AMIDE ", "inchikey": "UVQRVHVFXJDEEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O2S/c20-22(21,11-7-8-11)19-15-6-2-3-12-13(15)4-1-5-14(12)16-9-17-10-18-16/h2-3,6,9-11,14,19H,1,4-5,7-8H2,(H,17,18)", "smiles": "O=S(=O)(Nc1cccc2C(CCCc12)c3c[nH]cn3)C4CC4"}, {"compound_id": 3223570, "pref_name": "4,7-DIMETHYLBENZOFURAN", "inchikey": "PFXVPEGRXODMIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3", "smiles": "Cc1ccc(C)c2c1occ2"}, {"compound_id": 3219499, "pref_name": "4:2 FLUOROTELOMER ALCOHOL", "inchikey": "JCMNMOBHVPONLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5F9O/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h16H,1-2H2", "smiles": "OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3446052, "pref_name": "(S)-5-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)-5-OXO-4-(1-PHENETHYL-3-O-TOLYLUREIDO)PENTANOIC ACID", "inchikey": "TYGMACINTGSIES-ZGOQMAMDSA-N", "inchi": "InChI=1S/C32H42N4O9/c1-19-10-8-9-13-21(19)35-31(41)36(17-16-20-11-6-5-7-12-20)23(14-15-25(38)39)29(40)34-22(18-24(33)37)26-27(42-4)28-30(43-26)45-32(2,3)44-28/h5-13,22-23,26-28,30H,14-18H2,1-4H3,(H2,33,37)(H,34,40)(H,35,41)(H,38,39)/t22-,23-,26-,27+,28-,30-/m0/s1", "smiles": "CO[C@@H]1[C@@H](O[C@H]2OC(C)(C)O[C@@H]12)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)N(CCc3ccccc3)C(=O)Nc4ccccc4C"}, {"compound_id": 3202941, "pref_name": "(3\u00df,20A)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC ACID", "inchikey": "MPDGHEJMBKOTSU-IDZWEYSVSA-N", "inchi": "InChI=1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)", "smiles": "CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O"}, {"compound_id": 3197086, "pref_name": "2-NAPHTHALENESULFONIC ACID, 7-[(3-AMINOBENZOYL)AMINO]-4-HYDROXY-", "inchikey": "XONNZQRHMVHLNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O5S/c18-12-3-1-2-10(6-12)17(21)19-13-4-5-15-11(7-13)8-14(9-16(15)20)25(22,23)24/h1-9,20H,18H2,(H,19,21)(H,22,23,24)", "smiles": "Nc1cc(ccc1)C(=O)Nc1cc2c(cc1)c(O)cc(c2)S(=O)(=O)O"}, {"compound_id": 3444014, "pref_name": "DICYCLOPENTYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "IXTSDYBYXLMNIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32ClN3O4/c1-4-17-27-21(22(25)28-17)20-18(23(29)31-15-9-5-6-10-15)13(2)26-14(3)19(20)24(30)32-16-11-7-8-12-16/h15-16,20,26H,4-12H2,1-3H3,(H,27,28)", "smiles": "CCc1nc(Cl)c([nH]1)C2C(=C(C)NC(=C2C(=O)OC3CCCC3)C)C(=O)OC4CCCC4"}, {"compound_id": 3237324, "pref_name": "ETHYL DIRAZEPATE", "inchikey": "XFVPZJMXRNBHLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)", "smiles": "CCOC(=O)C1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O"}, {"compound_id": 3216148, "pref_name": "6-AMINOUNDECANOIC ACID", "inchikey": "JTCAFTOXSIHBFL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H23NO2/c1-2-3-4-7-10(12)8-5-6-9-11(13)14/h10H,2-9,12H2,1H3,(H,13,14)", "smiles": "CCCCCC(N)CCCCC(=O)O"}, {"compound_id": 3439263, "pref_name": "2-[5-(2-NAPHTHYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1,3-BENZOTHIAZOLE-6-SULFONAMIDE", "inchikey": "HCJNRXMFFGAHLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13F3N4O2S2/c22-21(23,24)19-11-17(14-6-5-12-3-1-2-4-13(12)9-14)28(27-19)20-26-16-8-7-15(32(25,29)30)10-18(16)31-20/h1-11H,(H2,25,29,30)", "smiles": "NS(=O)(=O)c1ccc2nc(sc2c1)n3nc(cc3c4ccc5ccccc5c4)C(F)(F)F"}, {"compound_id": 3428760, "pref_name": "2-METHOXY-5-(3,4,5-TRIMETHOXY-BENZYLOXY)-PHENOL ", "inchikey": "PJCOYSVLNFEHHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O6/c1-19-14-6-5-12(9-13(14)18)23-10-11-7-15(20-2)17(22-4)16(8-11)21-3/h5-9,18H,10H2,1-4H3", "smiles": "COc1ccc(OCc2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3446205, "pref_name": "2-[(9-SELENOXO-8,9,10,11-TETRAHYDRO-7H-7,11-DIAZA-9LAMBDA*5*-PHOSPHA-CYCLOOCTA[DE]NAPHTHALEN-9-YLMETHYL)-AMINO]-BUTAN-1-OL", "inchikey": "DLGAFBNDASCZRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N3OPSe/c1-2-14(9-21)18-10-22(23)11-19-15-7-3-5-13-6-4-8-16(17(13)15)20-12-22/h3-8,14,18-21H,2,9-12H2,1H3", "smiles": "CCC(CO)NCP1(=[Se])CNc2cccc3cccc(NC1)c23"}, {"compound_id": 2322233, "pref_name": "MOMELOTINIB DIHYDROCHLORIDE", "inchikey": "IPNATXQRPWRHKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N6O2.2ClH/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29;;/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28);2*1H", "smiles": "Cl.Cl.N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1"}, {"compound_id": 3428851, "pref_name": "N-{4-[3-BUTYL-5-(2-OXO-2-PHENYL-ETHYLSULFANYL)-[1,2,4]TRIAZOL-4-YLMETHYL]-PHENYL}-PHTHALAMIC ACID ", "inchikey": "OGFPAIJDFVKIOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N4O4S/c1-2-3-13-26-31-32-29(38-19-25(34)21-9-5-4-6-10-21)33(26)18-20-14-16-22(17-15-20)30-27(35)23-11-7-8-12-24(23)28(36)37/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,30,35)(H,36,37)", "smiles": "CCCCc1nnc(SCC(=O)c2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3230628, "pref_name": "2-NAPHTHALENOL, 1-[(2-HYDROXY-4-NITROPHENYL)AZO]-", "inchikey": "YEGLPRUOBWQNHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3O4/c20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21/h1-9,17,21H/b18-16-", "smiles": "Oc1c(N/N=C/2C(=O)C=Cc3ccccc23)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3226169, "pref_name": "DIHEPTADECYL ADIPATE", "inchikey": "YKRHAKBRUIVEOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-43-39(41)35-31-32-36-40(42)44-38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCCCC"}, {"compound_id": 3459848, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-TERT-BUTYL 4A,6A-DIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXYLATE", "inchikey": "NBHMWIWFTLXHNU-WSBQPABSSA-N", "inchi": "InChI=1S/C23H37NO3/c1-21(2,3)27-20(26)17-8-7-15-14-6-9-18-23(5,13-11-19(25)24-18)16(14)10-12-22(15,17)4/h14-18H,6-13H2,1-5H3,(H,24,25)/t14-,15-,16-,17+,18+,22-,23+/m0/s1", "smiles": "CC(C)(C)OC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 2323824, "pref_name": "PAMIPARIB", "inchikey": "DENYZIUJOTUUNY-MRXNPFEDSA-N", "inchi": "InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1", "smiles": "C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34"}, {"compound_id": 3240720, "pref_name": "1,2-ETHANEDIAMINE, N'-(2-AMINOETHYL)-N,N-DIMETHYL-", "inchikey": "HLTMVWQXGLNLCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H17N3/c1-9(2)6-5-8-4-3-7/h8H,3-7H2,1-2H3", "smiles": "CN(C)CCNCCN"}, {"compound_id": 3252757, "pref_name": "GLYCINEAMIDE RIBONUCLEOTIDE", "inchikey": "OBQMLSFOUZUIOB-SHUUEZRQSA-N", "inchi": "InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/m1/s1", "smiles": "NCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O"}, {"compound_id": 3258273, "pref_name": "1-PHENOXY-2-PROPANOL", "inchikey": "IBLKWZIFZMJLFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3", "smiles": "CC(O)COc1ccccc1"}, {"compound_id": 3449481, "pref_name": "(+)-(R)-1-(3,5-DIFLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "MAWGEDNDJABWMJ-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H14F2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-14-8-12(16)7-13(17)9-14/h2-10H,1H3,(H2,18,19,20)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cc(F)cc(F)c1)c2ccccc2"}, {"compound_id": 3434554, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-(3-(TRIFLUOROMETHYL)PHENYL)ETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "OGIMEJQEHQHFGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26F4N4O2S/c1-15-11-12-20(14-21(15)27)34(25(36)22-16(2)37-33-32-22)23(24(35)31-19-9-4-3-5-10-19)17-7-6-8-18(13-17)26(28,29)30/h6-8,11-14,19,23H,3-5,9-10H2,1-2H3,(H,31,35)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3cccc(c3)C(F)(F)F)C(=O)c4nnsc4C"}, {"compound_id": 3255932, "pref_name": "BICYCLO[3.1.1]HEPT-3-EN-2-ONE, 4,6,6-TRIMETHYL-, (1R,5R)-", "inchikey": "DCSCXTJOXBUFGB-SFYZADRCSA-N", "inchi": "InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1", "smiles": "CC1=CC(=O)[C@@H]2CC1C2(C)C"}, {"compound_id": 3224063, "pref_name": "PIRIMICARB", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3", "smiles": "n(c(c(C)c1OC(=O)N(C)C)C)c(n1)N(C)C"}, {"compound_id": 2123324, "pref_name": "CARBENICILLIN DISODIUM", "inchikey": "RTYJTGSCYUUYAL-YCAHSCEMSA-L", "inchi": "InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]"}, {"compound_id": 3436551, "pref_name": "2-(4-FLUOROPHENYL)-4-(4-METHYLSULFONYLPHENYL)-5-PHENYL-1H-IMIDAZOLE", "inchikey": "YNOHGDVJTWYICE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17FN2O2S/c1-28(26,27)19-13-9-16(10-14-19)21-20(15-5-3-2-4-6-15)24-22(25-21)17-7-11-18(23)12-8-17/h2-14H,1H3,(H,24,25)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc([nH]c2c3ccccc3)c4ccc(F)cc4"}, {"compound_id": 3458986, "pref_name": "2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)-3-(NAPHTHALEN-2-YL)PROPANOIC ACID", "inchikey": "IDLWKPJGMGTZRW-ANYOKISRSA-N", "inchi": "InChI=1S/C24H30N2O4S/c1-15(2)20(31)21(27)26-24(11-5-6-12-24)23(30)25-19(22(28)29)14-16-9-10-17-7-3-4-8-18(17)13-16/h3-4,7-10,13,15,19-20,31H,5-6,11-12,14H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t19?,20-/m0/s1", "smiles": "CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)O"}, {"compound_id": 3200982, "pref_name": "3-(BIS(2-HYDROXYETHYL)AMINO)PROPANESULPHONIC ACID", "inchikey": "PDFGVCYGRLLUDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO5S/c9-5-3-8(4-6-10)2-1-7-14(11,12)13/h9-10H,1-7H2,(H,11,12,13)", "smiles": "OCCN(CCO)CCCS(=O)(=O)O"}, {"compound_id": 3207287, "pref_name": "ANAGESTONE", "inchikey": "GAIHSQSRHYQICG-DACBVQKSSA-N", "inchi": "InChI=1S/C22H34O2/c1-14-13-16-18(20(3)10-6-5-7-17(14)20)8-11-21(4)19(16)9-12-22(21,24)15(2)23/h7,14,16,18-19,24H,5-6,8-13H2,1-4H3/t14-,16+,18-,19-,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(O)C(C)=O)[C@@]4(C)CCCC=C14"}, {"compound_id": 3238002, "pref_name": "2-METHYLDECAN-3-ONE", "inchikey": 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DISPERSE ORANGE 25", "inchikey": "ZSPPPAFDNHYXNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N5O2/c1-2-21(13-3-12-18)16-8-4-14(5-9-16)19-20-15-6-10-17(11-7-15)22(23)24/h4-11H,2-3,13H2,1H3/b20-19-", "smiles": "CCN(CCC#N)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3249780, "pref_name": "4-(P-FLUOROPHENYL)BUTYRIC ACID", "inchikey": "XVQYBBYOYJXQBF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11FO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)", "smiles": "O=C(O)CCCC1=CC=C(F)C=C1"}, {"compound_id": 3229226, "pref_name": "2,2'-(1,4-PHENYLENE)BIS(5-(4-METHYLPHENYL)OXAZOLE)", "inchikey": "VUDFDHUOFUAARZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N2O2/c1-17-3-7-19(8-4-17)23-15-27-25(29-23)21-11-13-22(14-12-21)26-28-16-24(30-26)20-9-5-18(2)6-10-20/h3-16H,1-2H3", "smiles": "Cc1ccc(cc1)c1cnc(o1)c1ccc(cc1)c1ncc(o1)c1ccc(C)cc1"}, {"compound_id": 3441556, "pref_name": "1-PROPOXY-4-PENTOXYBENZENE", "inchikey": "VTRKCYZXJGXRAH-UHFFFAOYSA-N", "inchi": 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"CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)c4ccc(OC)cc4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6\\C(=N\\OC)\\C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3200461, "pref_name": "N-(4-(4-MORPHOLINYLSULPHONYL)PHENYL)ACETAMIDE", "inchikey": "WSVGZFWJCRPWAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O4S/c1-10(15)13-11-2-4-12(5-3-11)19(16,17)14-6-8-18-9-7-14/h2-5H,6-9H2,1H3,(H,13,15)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1"}, {"compound_id": 3249559, "pref_name": "BUTYL OCTANOATE", "inchikey": "PSXNDMJWRZYVTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3", "smiles": "CCCCCCCC(=O)OCCCC"}, {"compound_id": 3209679, "pref_name": "ZINC33952517", "inchikey": "NIYQOTCYXGXMPI-SNVBAGLBSA-N", "inchi": "InChI=1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3/t10-/m1/s1", "smiles": "C[C@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1"}, {"compound_id": 3246802, "pref_name": 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"RAC-5-[2-{4-(3,4-DICHLOROPHENYL)-2,3-DIAZA-1,3PENTADIENYL}-ALPHA-METHOXYBENZYL]-3-METHYLISOXAZOLE ", "inchikey": "DTPAKZKQFFMMND-OEIKEGJISA-N", "inchi": "InChI=1S/C21H19Cl2N3O2/c1-13-10-20(28-26-13)21(27-3)17-7-5-4-6-16(17)12-24-25-14(2)15-8-9-18(22)19(23)11-15/h4-12,21H,1-3H3/b24-12+,25-14+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3247681, "pref_name": "ADENOSINE DIPHOSPHATE GLUCOSE", "inchikey": "WFPZSXYXPSUOPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)", "smiles": "Nc1ncnc2n(cnc12)C3OC(CO[P](O)(=O)O[P](O)(=O)OC4OC(CO)C(O)C(O)C4O)C(O)C3O"}, {"compound_id": 3443028, "pref_name": "(E)-N'-(2,4-DIMETHOXYBENZYLIDENE)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "MBKFGHXBEDJVHG-YDZHTSKRSA-N", "inchi": "InChI=1S/C22H20N6O3S/c1-30-17-11-10-16(20(12-17)31-2)13-23-24-21(29)14-32-22-25-26-27-28(22)19-9-5-7-15-6-3-4-8-18(15)19/h3-13H,14H2,1-2H3,(H,24,29)/b23-13+", "smiles": "COc1ccc(\\C=N\\NC(=O)CSc2nnnn2c3cccc4ccccc34)c(OC)c1"}, {"compound_id": 3457098, "pref_name": "ETHYL 2-BENZOYL-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBOXYLATE", "inchikey": "XJHOFESXVJVBHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO3S2/c1-4-20-15(19)16(14(18)12-8-6-5-7-9-12)21-10-13(11-22-16)17(2)3/h5-9,13H,4,10-11H2,1-3H3", "smiles": "CCOC(=O)C1(SCC(CS1)N(C)C)C(=O)c2ccccc2"}, {"compound_id": 3215754, "pref_name": "DIBENZYL HYDROGEN DITHIOPHOSPHATE", "inchikey": "OKYYRDLXAQOHGD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15O2PS2/c15-17(18,16-11-13-7-3-1-4-8-13)19-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,18)", "smiles": "O=P(S)(OCC=1C=CC=CC1)SCC=2C=CC=CC2"}, {"compound_id": 3202044, "pref_name": "2,4-DIMETHYLTHIOXANTHEN-9-ONE", "inchikey": "LCHAFMWSFCONOO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12OS/c1-9-7-10(2)15-12(8-9)14(16)11-5-3-4-6-13(11)17-15/h3-8H,1-2H3", "smiles": "O=C1C=2C=CC=CC2SC=3C1=CC(=CC3C)C"}, {"compound_id": 3438182, "pref_name": "DIETHYL 4,4'-(4-OXO-1,4-DIHYDROQUINOLINE-3,6-DIYL)BIS(2-HYDROXY-4-OXOBUT-2-ENOATE)", "inchikey": "NDOMOEQBSFVZTE-PEMJCMRISA-N", "inchi": "InChI=1S/C21H19NO9/c1-3-30-20(28)17(25)8-15(23)11-5-6-14-12(7-11)19(27)13(10-22-14)16(24)9-18(26)21(29)31-4-2/h5-10,25-26H,3-4H2,1-2H3,(H,22,27)/b17-8-,18-9-", "smiles": "CCOC(=O)\\C(=C\\C(=O)C1=CNc2ccc(cc2C1=O)C(=O)\\C=C(/O)\\C(=O)OCC)\\O"}, {"compound_id": 3235245, "pref_name": "O-ANISYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "ZNOQINLUYAYVAI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14N2O5S/c1-24-16-7-3-2-5-12(16)11-25-26(22,23)17-8-4-6-14-13(17)9-10-15(20-19)18(14)21/h2-10H,11H2,1H3", "smiles": "[N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OCC=3C=CC=CC3OC)C1=O"}, {"compound_id": 3431015, "pref_name": "ALPHA-PHELLANDRENE", "inchikey": "OGLDWXZKYODSOB-SNVBAGLBSA-N", 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{"compound_id": 3202773, "pref_name": "5-[[4-(DIMETHYLAMINO)PHENYL]METHYLENE]-1-METHYLBARBITURIC ACID", "inchikey": "GFUZHTMFTUBOPD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15N3O3/c1-16(2)10-6-4-9(5-7-10)8-11-12(18)15-14(20)17(3)13(11)19/h4-8H,1-3H3,(H,15,18,20)", "smiles": "O=C1NC(=O)N(C(=O)C1=CC2=CC=C(C=C2)N(C)C)C"}, {"compound_id": 3429480, "pref_name": "(S)-2-(5-(3-(2,4-DIMETHYLPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "XNQKRHGPWPVZTM-SFHVURJKSA-N", "inchi": "InChI=1S/C22H26O4/c1-15-4-9-21(16(2)12-15)26-11-3-10-25-19-7-8-20-17(13-19)5-6-18(20)14-22(23)24/h4,7-9,12-13,18H,3,5-6,10-11,14H2,1-2H3,(H,23,24)/t18-/m0/s1", "smiles": "Cc1ccc(OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c(C)c1"}, {"compound_id": 3443106, "pref_name": "2-[N-(6-CHLOROBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(2,3-DICHLOROPIPERAZINE-1-YL)METHANONE", "inchikey": "MOSLFDZZDYWVIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl3N5OS/c18-9-3-4-11-12(8-9)27-17(23-11)24-15-10(2-1-5-22-15)16(26)25-7-6-21-13(19)14(25)20/h1-5,8,13-14,21H,6-7H2,(H,22,23,24)", "smiles": "ClC1NCCN(C1Cl)C(=O)c2cccnc2Nc3nc4ccc(Cl)cc4s3"}, {"compound_id": 3251057, "pref_name": "SODIUM 2-[[5-CYANO-2,6-BIS[(3-METHOXYPROPYL)AMINO]-4-METHYL-3-PYRIDYL]AZO]-5-NITROBENZENESULPHONATE", "inchikey": "UPXRUNLIBXFYIL-UHFFFAOYSA-M", "inchi": "InChI=1/C21H27N7O7S.Na/c1-14-16(13-22)20(23-8-4-10-34-2)25-21(24-9-5-11-35-3)19(14)27-26-17-7-6-15(28(29)30)12-18(17)36(31,32)33;/h6-7,12H,4-5,8-11H2,1-3H3,(H2,23,24,25)(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].N#CC1=C(N=C(NCCCOC)C(N=NC2=CC=C(C=C2S(=O)(=O)[O-])[N+](=O)[O-])=C1C)NCCCOC"}, {"compound_id": 3223038, "pref_name": "SPIRO[BENZOTHIAZOLE-2(4H),1-CYCLOHEXANE], 5,6,7,7A-TETRAHYDRO-", "inchikey": "ZTFUGGLEAJKKRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NS/c1-4-8-12(9-5-1)13-10-6-2-3-7-11(10)14-12/h11H,1-9H2", "smiles": "C1CCC2(CC1)SC3CCCCC3=N2"}, {"compound_id": 2321135, "pref_name": "DEXTROMORAMIDE TARTRATE", "inchikey": "FSYOHJCDYPCNSD-BOXHHOBZSA-N", "inchi": "InChI=1S/C25H32N2O2.C4H6O6/c1-21(26-16-18-29-19-17-26)20-25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27;5-1(3(7)8)2(6)4(9)10/h2-7,10-13,21H,8-9,14-20H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t21-;/m0./s1", "smiles": "C[C@@H](CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)N1CCOCC1.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3444957, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[2-[4-[N-(6-METHOXYPYRIDAZINE-3-YL)AMINO]SULFONYL]PHENYLAMINO]ETHYLPIPERAZINE", "inchikey": "WXRIBBWZZDDMSD-SSEXGKCCSA-N", "inchi": "InChI=1S/C30H33ClN6O3S/c1-40-29-16-15-28(33-34-29)35-41(38,39)27-13-11-26(12-14-27)32-17-18-36-19-21-37(22-20-36)30(23-5-3-2-4-6-23)24-7-9-25(31)10-8-24/h2-16,30,32H,17-22H2,1H3,(H,33,35)/t30-/m1/s1", "smiles": "COc1ccc(NS(=O)(=O)c2ccc(NCCN3CCN(CC3)[C@H](c4ccccc4)c5ccc(Cl)cc5)cc2)nn1"}, {"compound_id": 3440304, "pref_name": "(Z)-ETHOXYETHYL 2-CYANO-3-METHYLTHIO-3-(2-CHLORO-5-PYRIDYL)METHANEAMINOACRYLATE ", "inchikey": "RFIDUZNFLGQMLL-OWBHPGMISA-N", "inchi": "InChI=1S/C15H18ClN3O3S/c1-3-21-6-7-22-15(20)12(8-17)14(23-2)19-10-11-4-5-13(16)18-9-11/h4-5,9,19H,3,6-7,10H2,1-2H3/b14-12-", "smiles": "CCOCCOC(=O)\\C(=C(\\NCc1ccc(Cl)nc1)/SC)\\C#N"}, {"compound_id": 3458829, "pref_name": "4-((6-FLUOROBENZO[D]THIAZOL-2-YLAMINO)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "MLLUAQQFGGNNAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13FN4O3S/c1-24-12-5-3-11(4-6-12)22-14(16(23)25-21-22)9-19-17-20-13-7-2-10(18)8-15(13)26-17/h2-8H,9H2,1H3,(H-,19,20,21,23)", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3nc4ccc(F)cc4s3"}, {"compound_id": 3253691, "pref_name": "FORMALDEHYDE, POLYMER WITH AMMONIA, 2-METHYLPHENOL AND PHENOL", "inchikey": "NMFYLVOEXTYWOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO/c1-7(8)5-3-2-4-6(7)9/h2-3H,4-5,8H2,1H3", "smiles": "CC1(N)CC=CC=C1O.Oc2ccccc2.C=O"}, {"compound_id": 3205140, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-[(4-AMINO-5-METHOXY-2-METHYLPHENYL)AZO]-5-HYDROXY-", "inchikey": "RRMNLFKNUMFJTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O8S2/c1-9-3-13(19)17(29-2)8-14(9)20-21-15-6-11(30(23,24)25)4-10-5-12(31(26,27)28)7-16(22)18(10)15/h3-8,22H,19H2,1-2H3,(H,23,24,25)(H,26,27,28)/b21-20+", "smiles": "COc1cc(N=Nc2cc(cc3c2c(O)cc(c3)S(=O)(=O)O)S(=O)(=O)O)c(C)cc1N"}, {"compound_id": 3235583, "pref_name": "BUTYL CYCLOHEXANECARBOXYLATE", "inchikey": "IPGMIYAOWRJGBE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h10H,2-9H2,1H3", "smiles": "O=C(OCCCC)C1CCCCC1"}, {"compound_id": 3202031, "pref_name": "(1R)-1,7,7-TRIMETHYL-3-(TRIFLUOROACETYL)BICYCLO[2.2.1]HEPTAN-2-ONE", "inchikey": "ISLOIHOAZDSEAJ-OGIFLDNPSA-N", "inchi": "InChI=1/C12H15F3O2/c1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15/h6-7H,4-5H2,1-3H3", "smiles": "O=C(C1C(=O)C2(C)CCC1C2(C)C)C(F)(F)F"}, {"compound_id": 3232659, "pref_name": "2-PYRIDINECARBOXAMIDE", "inchikey": "IBBMAWULFFBRKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)", "smiles": "NC(=O)c1ccccn1"}, {"compound_id": 3432808, "pref_name": "1-(7-CHLOROQUINOLIN-4-YL)-2-[(5-NITRO-FURAN-2-YL)METHYLENE]HYDRAZINE ", "inchikey": "CSWFEWOOMWPWKL-CAOOACKPSA-N", "inchi": "InChI=1S/C14H9ClN4O3/c15-9-1-3-11-12(5-6-16-13(11)7-9)18-17-8-10-2-4-14(22-10)19(20)21/h1-8H,(H,16,18)/b17-8+", "smiles": "[O-][N+](=O)c1oc(\\C=N\\Nc2ccnc3cc(Cl)ccc23)cc1"}, {"compound_id": 3259333, "pref_name": "O-ETHYL S-(1-METHYL-1H-IMIDAZOL-2-YL) THIOCARBONATE", "inchikey": "IMXYRSSHUQHQBH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O2S/c1-3-11-7(10)12-6-8-4-5-9(6)2/h4-5H,3H2,1-2H3", "smiles": "O=C(OCC)SC1=NC=CN1C"}, {"compound_id": 3239322, "pref_name": "2,5-DIMETHOXY-4-CHLOROAMFETAMINE\u00c2\u00a0(DOC)", "inchikey": "ACRITBNCBMTINK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16ClNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3", "smiles": "COc1cc(CC(C)N)c(OC)cc1Cl"}, {"compound_id": 3439204, "pref_name": "N-(4-((3-(BENZYLAMINO)-5-BUTYL-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "KRPIVSIDVREHGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29N9O/c1-2-3-13-25-31-34-28(29-18-20-9-5-4-6-10-20)37(25)19-21-14-16-22(17-15-21)30-27(38)24-12-8-7-11-23(24)26-32-35-36-33-26/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,34)(H,30,38)(H,32,33,35,36)", "smiles": "CCCCc1nnc(NCc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3217917, "pref_name": "METHYL (Z)-OCTADEC-6-ENOATE", "inchikey": "QRTVDKVXAFJVRU-YPKPFQOOSA-N", "inchi": "InChI=1/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h13-14H,3-12,15-18H2,1-2H3", "smiles": "O=C(OC)CCCCC=CCCCCCCCCCCC"}, {"compound_id": 3199146, "pref_name": "ETHYL (3S)-PIPERIDINE-3-CARBOXYLATE", "inchikey": "XIWBSOUNZWSFKU-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3/t7-/m0/s1", "smiles": "CCOC(=O)[C@H]1CCCNC1"}, {"compound_id": 3432666, "pref_name": "ETHYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)-2-METHYLPROPANOATE", "inchikey": "HBHSJFGBSKLWDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O4S2/c1-7-26-15(24)19(5,6)29-16-21-11-9-12(10(20)8-13(11)28-16)23-17(25)27-14(22-23)18(2,3)4/h8-9H,7H2,1-6H3", "smiles": "CCOC(=O)C(C)(C)Sc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1"}, {"compound_id": 3262056, "pref_name": "1-((4-(DECYLOXY)PHENYL)AMINO)ANTHRAQUINONE", "inchikey": "RLTLYWLNLOBLMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33NO3/c1-2-3-4-5-6-7-8-11-21-34-23-19-17-22(18-20-23)31-27-16-12-15-26-28(27)30(33)25-14-10-9-13-24(25)29(26)32/h9-10,12-20,31H,2-8,11,21H2,1H3", "smiles": "CCCCCCCCCCOc1ccc(Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1"}, {"compound_id": 3453932, "pref_name": "(4-CHLOROPHENYL)(4-(P-TOLYLAMINO)PIPERIDIN-1-YL)METHANONE", "inchikey": "IYUZMNYQASZUFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O/c1-14-2-8-17(9-3-14)21-18-10-12-22(13-11-18)19(23)15-4-6-16(20)7-5-15/h2-9,18,21H,10-13H2,1H3", "smiles": "Cc1ccc(NC2CCN(CC2)C(=O)c3ccc(Cl)cc3)cc1"}, {"compound_id": 3257918, "pref_name": "LINAMARIN", "inchikey": "QLTCHMYAEJEXBT-ZEBDFXRSSA-N", "inchi": "InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1", "smiles": "CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N"}, {"compound_id": 3209048, "pref_name": "5-HYDROXY-1-TETRALONE", "inchikey": "YPPZCRZRQHFRBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1,3,5,11H,2,4,6H2", "smiles": "Oc1cccc2c1CCCC2=O"}, {"compound_id": 3456313, "pref_name": "5-(4-BROMOPHENYLIMINO)-3,4-TRIMETHYLENE-1,3,4-THIADIAZOLIDINE-2-THIONE", "inchikey": "BRMWWXUYPZIDKH-RAXLEYEMSA-N", "inchi": "InChI=1S/C11H10BrN3S2/c12-8-2-4-9(5-3-8)13-10-14-6-1-7-15(14)11(16)17-10/h2-5H,1,6-7H2/b13-10-", "smiles": "Brc1ccc(cc1)\\N=C\\2/SC(=S)N3CCCN23"}, {"compound_id": 3229760, "pref_name": "[6-[2-[4-[(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)METHYL]PHENOXY]ETHYLAMINO]PYRIDIN-3-YL] HYDROGEN SULFATE", "inchikey": "ULPCBLHRDLQTTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O7S2/c21-16-14(28-17(22)20-16)9-11-1-3-12(4-2-11)26-8-7-18-15-6-5-13(10-19-15)27-29(23,24)25/h1-6,10,14H,7-9H2,(H,18,19)(H,20,21,22)(H,23,24,25)", "smiles": "c1cc(ccc1CC1C(=NC(=O)S1)O)OCCN=c1ccc(c[nH]1)OS(=O)(=O)O"}, {"compound_id": 3217204, "pref_name": "BENZENEMETHANOL, .ALPHA.-[(1S)-1-AMINOETHYL]-, (.ALPHA.S)- (CATHINE)", "inchikey": "DLNKOYKMWOXYQA-IONNQARKSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1", "smiles": "C[C@@H]([C@H](c1ccccc1)O)N"}, {"compound_id": 3446819, "pref_name": "9BETA-FUROYLOXY-1ALPHA,6BETA,8ALPHA-TRIACETOXYDIHYDRO-BETA-AGAROFURAN", "inchikey": "BZHUHLMWHSTTKX-FKWAXOKESA-N", "inchi": "InChI=1S/C30H38O14/c1-14(31)38-13-19-12-21(39-15(2)32)24(41-17(4)34)29(8)26(43-27(36)20-10-9-11-37-20)23(40-16(3)33)22-25(42-18(5)35)30(19,29)44-28(22,6)7/h9-11,19,21-26H,12-13H2,1-8H3/t19-,21-,22-,23+,24-,25+,26-,29+,30-/m1/s1", "smiles": "CC(=O)OC[C@H]1C[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@]2(C)[C@H](OC(=O)c3occc3)[C@@H](OC(=O)C)[C@@H]4[C@H](OC(=O)C)[C@]12OC4(C)C"}, {"compound_id": 3442812, "pref_name": "ETHYL 2-((2-HYDROXYNAPHTHALEN-1-YL)METHYLENEAMINO)-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHENE-3-CARBOXYLATE", "inchikey": "RNFBNMPEQHRFBY-WSDLNYQXSA-N", "inchi": "InChI=1S/C21H19NO3S/c1-2-25-21(24)19-15-8-5-9-18(15)26-20(19)22-12-16-14-7-4-3-6-13(14)10-11-17(16)23/h3-4,6-7,10-12,23H,2,5,8-9H2,1H3/b22-12+", "smiles": "CCOC(=O)c1c2CCCc2sc1\\N=C\\c3c(O)ccc4ccccc34"}, {"compound_id": 3205510, "pref_name": "1-(1,3-DIPHENYLBUTYL)-2-ETHYLBENZENE", "inchikey": "NKDBDHVHJIIYRT-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-3-20-12-10-11-17-23(20)24(22-15-8-5-9-16-22)18-19(2)21-13-6-4-7-14-21/h4-17,19,24H,3,18H2,1-2H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2CC)CC(C=3C=CC=CC3)C"}, {"compound_id": 2323941, "pref_name": "SODIUM PHENYLBUTYRATE", "inchikey": "VPZRWNZGLKXFOE-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1", "smiles": "O=C([O-])CCCc1ccccc1.[Na+]"}, {"compound_id": 3224977, "pref_name": "(1A,2A,5A)-4,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-3-EN-2-OL", "inchikey": "WONIGEXYPVIKFS-HRDYMLBCSA-N", "inchi": "InChI=1/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3", "smiles": "CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C"}, {"compound_id": 2124928, "pref_name": "PENICILLIN G PROCAINE", "inchikey": "KZDCMKVLEYCGQX-UDPGNSCCSA-N", "inchi": "InChI=1S/C16H18N2O4S.C13H20N2O2.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3;1H2/t11-,12+,14-;;/m1../s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1.O"}, {"compound_id": 3436541, "pref_name": "1-(4-FLUOROPHENYL)-2-(4-(METHYLSULFONYL)PHENYL)-4,5,6,7-TETRAHYDRO-1H-BENZO[D]IMIDAZOLE", "inchikey": "ZBNGNOLIDKZAJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN2O2S/c1-26(24,25)17-12-6-14(7-13-17)20-22-18-4-2-3-5-19(18)23(20)16-10-8-15(21)9-11-16/h6-13H,2-5H2,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc3CCCCc3n2c4ccc(F)cc4"}, {"compound_id": 3430689, "pref_name": "7-(2-(HYDROXYIMINO)-2-PHENYLETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "FEOULSRDTCPAHX-GFMRDNFCSA-N", "inchi": "InChI=1S/C23H17NO4/c25-21-14-22(17-9-5-2-6-10-17)28-23-13-18(11-12-19(21)23)27-15-20(24-26)16-7-3-1-4-8-16/h1-14,26H,15H2/b24-20-", "smiles": "O\\N=C(\\COc1ccc2C(=O)C=C(Oc2c1)c3ccccc3)/c4ccccc4"}, {"compound_id": 3450702, "pref_name": "N'-(4-CHLOROBENZYLIDENE)-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "NDPORRSOWSUOLB-YVNNLAQVSA-N", "inchi": "InChI=1S/C19H13ClN4O/c20-13-7-5-12(6-8-13)10-22-24-19(25)17-9-15-14-3-1-2-4-16(14)23-18(15)11-21-17/h1-11,23H,(H,24,25)/b22-10-", "smiles": "Clc1ccc(\\C=N/NC(=O)c2cc3c(cn2)[nH]c4ccccc34)cc1"}, {"compound_id": 3231019, "pref_name": "BENZENE, 1-(CHLOROMETHYL)-4-ETHENYL-", "inchikey": "ZRZHXNCATOYMJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl/c1-2-8-3-5-9(7-10)6-4-8/h2-6H,1,7H2", "smiles": "ClCc1ccc(C=C)cc1"}, {"compound_id": 3458859, "pref_name": "2-ETHYL-6-HYDROXY-2-METHYL-2,3-DIHYDROBENZOPYRAN-4-ONE SEMICARBAZONE", "inchikey": "MBNBSWPKDCSBHY-XNTDXEJSSA-N", "inchi": "InChI=1S/C13H17N3O3/c1-3-13(2)7-10(15-16-12(14)18)9-6-8(17)4-5-11(9)19-13/h4-6,17H,3,7H2,1-2H3,(H3,14,16,18)/b15-10+", "smiles": "CCC1(C)C\\C(=N/NC(=O)N)\\c2cc(O)ccc2O1"}, {"compound_id": 3214603, "pref_name": "SORBITAN, DIDODECANOATE", "inchikey": "DMCPZDAVVMKAJS-UHFFFAOYSA-N", "inchi": "InChI=1/C30H56O7/c1-3-5-7-9-11-13-15-17-19-21-27(32)35-24-26(30-29(34)25(31)23-36-30)37-28(33)22-20-18-16-14-12-10-8-6-4-2/h25-26,29-31,34H,3-24H2,1-2H3", "smiles": "O=C(OCC(OC(=O)CCCCCCCCCCC)C1OCC(O)C1O)CCCCCCCCCCC"}, {"compound_id": 3448436, "pref_name": "5,6-DIMETHYL-1-(4-CHLOROBENZYL)-3-AMINOBENZIMIDAZOIUM BENZENESULFONATE", "inchikey": "CVEJBTKIAUJMGS-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H17ClN3.C6H6O3S/c1-11-7-15-16(8-12(11)2)20(18)10-19(15)9-13-3-5-14(17)6-4-13;7-10(8,9)6-4-2-1-3-5-6/h3-8,10H,9,18H2,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1", "smiles": "Cc1cc2c(cc1C)n(Cc3ccc(Cl)cc3)c[n+]2N.[O-]S(=O)(=O)c4ccccc4"}, {"compound_id": 3254571, "pref_name": "9,10-ANTHRACENEDIONE, 1-[(4-DODECYLPHENYL)AMINO]-", "inchikey": "CXBWUYBJZCGEOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H37NO2/c1-2-3-4-5-6-7-8-9-10-11-15-24-20-22-25(23-21-24)33-29-19-14-18-28-30(29)32(35)27-17-13-12-16-26(27)31(28)34/h12-14,16-23,33H,2-11,15H2,1H3", "smiles": "CCCCCCCCCCCCc1ccc(Nc2cccc3c2C(=O)c2c(cccc2)C3=O)cc1"}, {"compound_id": 3427425, "pref_name": "3-{[3-(2,3-DICHLORO-PHENOXY)-PHENYL]-[3-(1,1,2,2-TETRAFLUORO-ETHOXY)-BENZYL]-AMINO}-1,1,1-TRIFLUORO-PROPAN-2-OL ", "inchikey": "OFAIRANJAQCWOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18Cl2F7NO3/c25-18-8-3-9-19(21(18)26)36-16-6-2-5-15(11-16)34(13-20(35)23(29,30)31)12-14-4-1-7-17(10-14)37-24(32,33)22(27)28/h1-11,20,22,35H,12-13H2", "smiles": "OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3cccc(Cl)c3Cl)c2)C(F)(F)F"}, {"compound_id": 3258983, "pref_name": "1,2,3,4,5,6,7-HEPTACHLORONAPHTHALENE", "inchikey": "NDZIBNJHNBUHKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10HCl7/c11-3-1-2-4(7(14)6(3)13)8(15)10(17)9(16)5(2)12/h1H", "smiles": "c1c2c(c(c(c1Cl)Cl)Cl)c(c(c(c2Cl)Cl)Cl)Cl"}, {"compound_id": 3222468, "pref_name": "ASPIDOSPERMINE", "inchikey": "ARQOGCYMPUOVHK-ZHHKINOHSA-N", "inchi": "InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1", "smiles": "CC[C@@]12CCCN3CC[C@@]4([C@@H](CC1)N(C(=O)C)c1c4cccc1OC)[C@@H]23"}, {"compound_id": 2126378, "pref_name": "DAGLUTRIL", "inchikey": "FVWPYVZWVOLAOP-DQEYMECFSA-N", "inchi": "InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-10-13-22-11-4-3-5-12-22)31(19-8-9-20-31)30(38)32-25-18-17-23-14-6-7-16-26(23)33(28(25)36)21-27(34)35/h3-7,11-12,14,16,24-25H,2,8-10,13,15,17-21H2,1H3,(H,32,38)(H,34,35)/t24-,25-/m0/s1", "smiles": "CCOC(=O)[C@H](CCCc1ccccc1)C1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1"}, {"compound_id": 3245748, "pref_name": "2-PROPYLHEPTYL ALCOHOL, 8 EO", "inchikey": "VFOOBOSLFDFBIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O9/c1-3-5-6-7-9-26(8-4-2)35-25-24-34-23-22-33-21-20-32-19-18-31-17-16-30-15-14-29-13-12-28-11-10-27/h26-27H,3-25H2,1-2H3", "smiles": "CCCCCCC(OCCOCCOCCOCCOCCOCCOCCOCCO)CCC"}, {"compound_id": 3457433, "pref_name": "3-(5-((2-OXO-5-P-TOLYLFURAN-3(2H)-YLIDENE)METHYL)FURAN-2-YL)BENZOIC ACID", "inchikey": "LFMGAYSGKKKIHC-LDADJPATSA-N", "inchi": "InChI=1S/C23H16O5/c1-14-5-7-15(8-6-14)21-13-18(23(26)28-21)12-19-9-10-20(27-19)16-3-2-4-17(11-16)22(24)25/h2-13H,1H3,(H,24,25)/b18-12+", "smiles": "Cc1ccc(cc1)C2=C\\C(=C/c3oc(cc3)c4cccc(c4)C(=O)O)\\C(=O)O2"}, {"compound_id": 2127476, "pref_name": "NALMEFENE", "inchikey": "WJBLNOPPDWQMCH-MBPVOVBZSA-N", "inchi": "InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1", "smiles": "C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5"}, {"compound_id": 3228736, "pref_name": "(S)-4'-HYDROXYPROPAFENONE", "inchikey": "OKWVLRWZWPULGI-SFHVURJKSA-N", "inchi": "InChI=1S/C21H27NO4/c1-2-13-22-14-18(24)15-26-21-6-4-3-5-19(21)20(25)12-9-16-7-10-17(23)11-8-16/h3-8,10-11,18,22-24H,2,9,12-15H2,1H3/t18-/m0/s1", "smiles": "CCCNC[C@@H](COc1ccccc1C(=O)CCc1ccc(cc1)O)O"}, {"compound_id": 2126963, "pref_name": "ICLAPRIM", "inchikey": "HWJPWWYTGBZDEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)", "smiles": "COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2"}, {"compound_id": 3222922, "pref_name": "2-(DIMETHYLAMINO)ETHYL 2-(4-CHLOROPHENOXY)-2-METHYLPROPIONATE HYDROCHLORIDE", "inchikey": "SNMIXMYCGBZBEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20ClNO3/c1-14(2,13(17)18-10-9-16(3)4)19-12-7-5-11(15)6-8-12/h5-8H,9-10H2,1-4H3", "smiles": "[Cl-].CN(C)CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1.[H+]"}, {"compound_id": 3441087, "pref_name": "4-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIMIDINE", "inchikey": "FYZSPRUVZVFKPC-RMKNXTFCSA-N", "inchi": "InChI=1S/C9H11N5O2/c15-14(16)6-9-11-3-4-13(9)5-8-1-2-10-7-12-8/h1-2,6-7,11H,3-5H2/b9-6+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccncn2"}, {"compound_id": 3242188, "pref_name": "2,4,6-TRIMETHOXYTOLUENE", "inchikey": "TZPKFPYZCMHDHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-7-9(12-3)5-8(11-2)6-10(7)13-4/h5-6H,1-4H3", "smiles": "COc1cc(OC)c(C)c(OC)c1"}, {"compound_id": 3209809, "pref_name": "GERANYL HEXANOATE", "inchikey": "ARVSCQUZFFSNKF-NTCAYCPXSA-N", "inchi": "InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+", "smiles": "CCCCCC(=O)OC/C=C(C)/CCC=C(C)C"}, {"compound_id": 3216351, "pref_name": "2-FURANCARBOXYLIC ACID, ETHYL ESTER", "inchikey": "NHXSTXWKZVAVOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1ccco1"}, {"compound_id": 3216557, "pref_name": "1-METHYL 3-PHENYL-N-[N-[(PHENYLMETHOXY)CARBONYL]-L-A-ASPARTYL]-L-ALANINATE", "inchikey": "YSCNREZXFSZAQO-ROUUACIJSA-N", "inchi": "InChI=1/C22H24N2O7/c1-30-21(28)18(12-15-8-4-2-5-9-15)23-20(27)17(13-19(25)26)24-22(29)31-14-16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,23,27)(H,24,29)(H,25,26)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)OC)CC=2C=CC=CC2)CC(=O)O"}, {"compound_id": 3196937, "pref_name": "5-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)PENT-3-EN-2-OL", "inchikey": "URNLHHLCLTVYHH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-10-8-9-12(13(10,3)4)7-5-6-11(2)14/h5-6,8,11-12,14H,7,9H2,1-4H3", "smiles": "OC(C=CCC1CC=C(C)C1(C)C)C"}, {"compound_id": 3233694, "pref_name": "PENTANAMIDE, N-(5-AMINO-2-CHLOROPHENYL)-4,4-DIMETHYL-3-OXO-", "inchikey": "YCUUYCDRYVMBGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClN2O2/c1-13(2,3)11(17)7-12(18)16-10-6-8(15)4-5-9(10)14/h4-6H,7,15H2,1-3H3,(H,16,18)", "smiles": "CC(C)(C)C(=O)CC(=O)Nc1c(Cl)ccc(N)c1"}, {"compound_id": 3193163, "pref_name": "BENZO-1,3-DIOXOLE-5-CARBONITRILE", "inchikey": "PKRWWZCDLJSJIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2", "smiles": "C1OC2=C(O1)C=C(C=C2)C#N"}, {"compound_id": 3438768, "pref_name": "DIMETHYL 4-[3-METHOXY-4-(2-OXO-2-PYRROLIDIN-1-YLETHOXY)PHENYL]-2,6-DIMETHYL-1,4,-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "FFEDGIOIQLKRPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O7/c1-14-20(23(28)31-4)22(21(15(2)25-14)24(29)32-5)16-8-9-17(18(12-16)30-3)33-13-19(27)26-10-6-7-11-26/h8-9,12,22,25H,6-7,10-11,13H2,1-5H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCCC3)c(OC)c2)C(=O)OC)C"}, {"compound_id": 3431326, "pref_name": "4-(7-CHLORO-QUINOLIN-4-YLAMINO)-2-DIBUTYLAMINOMETHYL-PHENOL", "inchikey": "GQIRBPMFKDRVPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30ClN3O/c1-3-5-13-28(14-6-4-2)17-18-15-20(8-10-24(18)29)27-22-11-12-26-23-16-19(25)7-9-21(22)23/h7-12,15-16,29H,3-6,13-14,17H2,1-2H3,(H,26,27)", "smiles": "CCCCN(CCCC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O"}, {"compound_id": 3214850, "pref_name": "STREPTOMYCIN A", "inchikey": "UCSJYZPVAKXKNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)", "smiles": "CNC1C(O)C(O)C(CO)OC1OC1C(OC2C(O)C(O)C(N=C(N)N)C(O)C2N=C(N)N)OC(C)C1(O)C=O"}, {"compound_id": 3248019, "pref_name": "ETHYL 2-CHLORO-3-HYDROXYPROPIONATE", "inchikey": "DKHCAMTWKGNZQO-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9ClO3/c1-2-9-5(8)4(6)3-7/h4,7H,2-3H2,1H3", "smiles": "O=C(OCC)C(Cl)CO"}, {"compound_id": 3456728, "pref_name": "(R)-6-(2-HYDROXYETHYLOXY)-2,3-DIMETHOXYPHENANTHRO-[9,10-B]INDOLIZIDINE", "inchikey": "KFMHDPQGPQMNJL-OAHLLOKOSA-N", "inchi": "InChI=1S/C24H27NO4/c1-27-23-12-20-18-10-15-4-3-7-25(15)14-22(18)17-6-5-16(29-9-8-26)11-19(17)21(20)13-24(23)28-2/h5-6,11-13,15,26H,3-4,7-10,14H2,1-2H3/t15-/m1/s1", "smiles": "COc1cc2c3C[C@H]4CCCN4Cc3c5ccc(OCCO)cc5c2cc1OC"}, {"compound_id": 3209983, "pref_name": "4-AMINO-2-ISOPROPYL-5-METHYLPHENOL", "inchikey": "RGRUKJFIPJHWNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,11H2,1-3H3", "smiles": "CC(C)c1c(O)cc(C)c(N)c1"}, {"compound_id": 3224113, "pref_name": "[D-ASP3,ADMADDA5,(E/Z)-DHB7]MC-HTYR", "inchikey": "QOBIMFYINUFCSC-AKJAINAWSA-N", "inchi": "InChI=1S/C53H72N10O14/c1-7-37-48(70)57-32(5)47(69)61-40(22-18-34-16-19-36(65)20-17-34)50(72)63-42(52(75)76)28-45(67)59-39(14-11-25-56-53(54)55)49(71)60-38(31(4)46(68)62-41(51(73)74)23-24-44(66)58-37)21-15-29(2)26-30(3)43(77-33(6)64)27-35-12-9-8-10-13-35/h7-10,12-13,15-17,19-21,26,30-32,38-43,65H,11,14,18,22-25,27-28H2,1-6H3,(H,57,70)(H,58,66)(H,59,67)(H,60,71)(H,61,69)(H,62,68)(H,63,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+,37-7?/t30-,31-,32+,38-,39-,40-,41+,42+,43-/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)C(=CC)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O"}, {"compound_id": 3261299, "pref_name": "4,4'-DIMETHOXYAZOXYBENZENE", "inchikey": "KAEZRSFWWCTVNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O3/c1-18-13-7-3-11(4-8-13)15-16(17)12-5-9-14(19-2)10-6-12/h3-10H,1-2H3/b16-15+", "smiles": "COc1ccc([N-][N+](=O)c2ccc(OC)cc2)cc1"}, {"compound_id": 3229646, "pref_name": "TRIS(2-ETHYLHEXYL) PHOSPHATE (TEHP)", "inchikey": "GTVWRXDRKAHEAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3", "smiles": "CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC"}, {"compound_id": 2319993, "pref_name": "BMS-813160", "inchikey": "CMVHFGNTABZQJU-HCXYKTFWSA-N", "inchi": "InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1", "smiles": "CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O"}, {"compound_id": 3253284, "pref_name": "1-BENZYL-2,3,4,6,7,8,9,10-OCTAHYDROPYRIMIDO[1,2-A]AZEPINIUM CHLORIDE", "inchikey": "CIIDVPBPKJUNNK-UHFFFAOYSA-M", "inchi": "InChI=1/C16H23N2.ClH/c1-3-8-15(9-4-1)14-18-13-7-12-17-11-6-2-5-10-16(17)18;/h1,3-4,8-9H,2,5-7,10-14H2;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)CN2C3=[N+](CCC2)CCCCC3"}, {"compound_id": 3214605, "pref_name": "2-AMINO-3-PHOSPHONOPROPIONIC ACID", "inchikey": "LBTABPSJONFLPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)", "smiles": "NC(C[P](O)(O)=O)C(O)=O"}, {"compound_id": 3252182, "pref_name": "2-BROMO-1,1-DICHLOROETHYLENE", "inchikey": "OEKZZIRTAIOPIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HBrCl2/c3-1-2(4)5/h1H", "smiles": "ClC(=CBr)Cl"}, {"compound_id": 3438461, "pref_name": "((1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL)3-(2-NITROPHENYL)ACRYLATE", "inchikey": "KANLTTKFSWNWLB-WSOWTTRFSA-N", "inchi": "InChI=1S/C19H25NO4/c1-13(2)16-10-8-14(3)12-18(16)24-19(21)11-9-15-6-4-5-7-17(15)20(22)23/h4-7,9,11,13-14,16,18H,8,10,12H2,1-3H3/b11-9+/t14-,16+,18-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)\\C=C\\c2ccccc2[N+](=O)[O-]"}, {"compound_id": 3238262, "pref_name": "1-[3-(TRIFLUOROMETHYL)PHENYL]PROPANE-1,2-DIOL", "inchikey": "ISBSOFZWSJBJSW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11F3O2/c1-6(14)9(15)7-3-2-4-8(5-7)10(11,12)13/h2-6,9,14-15H,1H3", "smiles": "FC(F)(F)C=1C=CC=C(C1)C(O)C(O)C"}, {"compound_id": 3257956, "pref_name": "2-CARENE", "inchikey": "IBVJWOMJGCHRRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3", "smiles": "CC1=CC2C(CC1)C2(C)C"}, {"compound_id": 3427889, "pref_name": "1-(2,6-DICHLORO-PHENYL)-5-(2,4-DIFLUORO-PHENYL)-7-PIPERAZIN-1-YL-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "YAWZIQKDHQIHOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)", "smiles": "Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5"}, {"compound_id": 3433581, "pref_name": "ETHYL 2-(6-CHLORO-5-(1,3-DIOXOISOINDOLIN-2-YL)BENZO[D]THIAZOL-2-YLTHIO)PROPANOATE", "inchikey": "HETQMQNUBJIVCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN2O4S2/c1-3-27-19(26)10(2)28-20-22-14-9-15(13(21)8-16(14)29-20)23-17(24)11-6-4-5-7-12(11)18(23)25/h4-10H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)Sc1nc2cc(N3C(=O)c4ccccc4C3=O)c(Cl)cc2s1"}, {"compound_id": 3234833, "pref_name": "3,5-BIS(3-(2,4-DI-TERT-PENTYLPHENOXY)PROPYLCARBAMOYL)BENZENESULFINIC ACID", "inchikey": "UPETWPXBOBKJEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H68N2O6S/c1-13-43(5,6)34-19-21-39(37(30-34)45(9,10)15-3)53-25-17-23-47-41(49)32-27-33(29-36(28-32)55(51)52)42(50)48-24-18-26-54-40-22-20-35(44(7,8)14-2)31-38(40)46(11,12)16-4/h19-22,27-31H,13-18,23-26H2,1-12H3,(H,47,49)(H,48,50)(H,51,52)", "smiles": "CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(cc(c2)S(O)=O)C(=O)NCCCOc2ccc(cc2C(C)(C)CC)C(C)(C)CC)c(c1)C(C)(C)CC"}, {"compound_id": 3205922, "pref_name": "3A,17,21-TRIHYDROXY-5\u00df-PREGNANE-11,20-DIONE 21-ACETATE", "inchikey": "MULICLCRGFYQJF-LLTWYMBTSA-N", "inchi": "InChI=1/C23H34O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14-17,20,25,28H,4-12H2,1-3H3", "smiles": "O=C(OCC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C)C"}, {"compound_id": 3201760, "pref_name": "HYGRONIUM", "inchikey": "MHYPEAHIIJATIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26N2O2/c1-13(2,3)9-10-16-12(15)11-7-6-8-14(11,4)5/h11H,6-10H2,1-5H3/q+2", "smiles": "[I-].[I-].C[N+](C)(C)CCOC(=O)C1CCC[N+]1(C)C"}, {"compound_id": 3209562, "pref_name": "1H-INDOLE, 2-METHYL-", "inchikey": "BHNHHSOHWZKFOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3", "smiles": "CC1=CC2=CC=CC=C2N1"}, {"compound_id": 3219848, "pref_name": "ETHYL 1-METHYLPYRROLE-2-CARBOXYLATE", "inchikey": "IIKHONWHFIKUQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c1-3-11-8(10)7-5-4-6-9(7)2/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)c1cccn1C"}, {"compound_id": 3444920, "pref_name": "1-(4-BENZYLPIPERIDIN-1-YL)-ETHYL ACETATE", "inchikey": "WJYPQIRWRKRLFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-13(19-14(2)18)17-10-8-16(9-11-17)12-15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3", "smiles": "CC(OC(=O)C)N1CCC(Cc2ccccc2)CC1"}, {"compound_id": 3239814, "pref_name": "3-ETHYL-2,9-DIMETHYL-6,7,8,9-TETRAHYDROPYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "RBTHKVQFHNZPHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O/c1-4-10-9(3)13-11-8(2)6-5-7-14(11)12(10)15/h8H,4-7H2,1-3H3", "smiles": "CCc1c(C)nc2C(C)CCCn2c1=O"}, {"compound_id": 3441655, "pref_name": "2BETA-CHLOROPODOPHYLLOTOXIN", "inchikey": "URVVYTDBJQTEII-JQJYPRBLSA-N", "inchi": "InChI=1S/C22H21ClO8/c1-26-16-4-10(5-17(27-2)20(16)28-3)18-11-6-14-15(31-9-30-14)7-12(11)19(24)13-8-29-21(25)22(13,18)23/h4-7,13,18-19,24H,8-9H2,1-3H3/t13-,18-,19+,22-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](O)[C@H]5COC(=O)[C@]25Cl"}, {"compound_id": 3205259, "pref_name": "BENZENE, 1-METHYL-4-(2-PROPENYL)-", "inchikey": "WAEOXIOXMKNFLQ-UHFFFAOYSA-N", "inchi": 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2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL-N-NITROSOAMIDE", "inchikey": "IOJJSIUKDSOLCZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H4ClF3N2O/c8-5-2-1-4(7(9,10)11)3-6(5)12-13-14/h1-3H,(H,12,14)", "smiles": "[Na+].FC(F)(F)c1cc([N-]N=O)c(Cl)cc1"}, {"compound_id": 3204754, "pref_name": "TETRASODIUM 5-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-8-[[4-[[4-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "RTRGHFCBMLMONV-UHFFFAOYSA-J", "inchi": "InChI=1/C42H31N9O14S4.4Na/c43-23-1-9-29-21(15-23)17-37(68(60,61)62)39(41(29)52)50-46-26-5-3-25(4-6-26)45-35-12-7-27(19-36(35)67(57,58)59)47-48-34-14-13-33(31-11-8-28(20-32(31)34)66(54,55)56)49-51-40-38(69(63,64)65)18-22-16-24(44)2-10-30(22)42(40)53;;;;/h1-20,45,52-53H,43-44H2,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC=3C(O)=C4C=CC(N)=CC4=CC3S(=O)(=O)[O-])=CC=C(N=NC5=CC=C(NC6=CC=C(N=NC=7C(O)=C8C=CC(N)=CC8=CC7S(=O)(=O)[O-])C=C6)C(=C5)S(=O)(=O)[O-])C2C1"}, {"compound_id": 3237732, "pref_name": "1H-BENZIMIDAZOLE, 5-METHYL-", "inchikey": "RWXZXCZBMQPOBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)", "smiles": "Cc1cc2c(cc1)nc[nH]2"}, {"compound_id": 3193634, "pref_name": "BENZAMIDE, P-CHLORO-, HYDROCHLORIDE (7CI)", "inchikey": "RXAOGVQDNBYURA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10)", "smiles": "Cl.NC(=N)c1ccc(Cl)cc1"}, {"compound_id": 3201634, "pref_name": "\u00df-METHYL-A,A-DIPHENYLPIPERIDINE-1-BUTYRONITRILE", "inchikey": "HGKFSYSKZCQWHP-UHFFFAOYSA-N", "inchi": "InChI=1/C22H26N2/c1-19(17-24-15-9-4-10-16-24)22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3", "smiles": "N#CC(C=1C=CC=CC1)(C=2C=CC=CC2)C(C)CN3CCCCC3"}, {"compound_id": 3208562, "pref_name": "5-[(3-CHLOROPHENYL)AZO]-6-HYDROXY-2-(3-METHOXYPROPYL)-1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "KTPCHCSTIGKKSD-UHFFFAOYSA-N", "inchi": "InChI=1/C22H18ClN3O4/c1-30-10-4-9-26-21(28)16-8-3-7-15-19(16)17(22(26)29)12-18(20(15)27)25-24-14-6-2-5-13(23)11-14/h2-3,5-8,11-12,27H,4,9-10H2,1H3", "smiles": "O=C1C2=CC=CC=3C(O)=C(N=NC=4C=CC=C(Cl)C4)C=C(C(=O)N1CCCOC)C23"}, {"compound_id": 3452906, "pref_name": "5-BENZYLIDENE-2-[3-(4-BROMOPHENYL)-5-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]-1,3-THIAZOL-4(5H)-ONE", "inchikey": "UPKULIHGWJCMLG-OEAKJJBVSA-N", "inchi": "InChI=1S/C25H17BrClN3OS/c26-19-10-6-17(7-11-19)21-15-22(18-8-12-20(27)13-9-18)30(29-21)25-28-24(31)23(32-25)14-16-4-2-1-3-5-16/h1-14,22H,15H2/b23-14+", "smiles": "Clc1ccc(cc1)C2CC(=NN2C3=NC(=O)\\C(=C/c4ccccc4)\\S3)c5ccc(Br)cc5"}, {"compound_id": 3428814, "pref_name": "DNDI1416924 ", "inchikey": "OBLNWSCLAYSJJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2", "smiles": "NC1=C(Cl)C(=O)c2ccccc2C1=O"}, {"compound_id": 3200109, "pref_name": "2-(HYDROXYIMINO)-3-(O-NITROPHENYL)PROPIONIC ACID", "inchikey": "RSAXUEMHVKBRSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8N2O5/c12-9(13)7(10-14)5-6-3-1-2-4-8(6)11(15)16/h1-4,14H,5H2,(H,12,13)", "smiles": "O=C(O)C(=NO)CC=1C=CC=CC1[N+](=O)[O-]"}, {"compound_id": 3239817, "pref_name": "SODIUM 3-[[4-[(4-ETHOXYPHENYL)AZO]-3-METHOXYPHENYL]AZO]BENZENESULPHONATE", "inchikey": "ZXMBXUGIZDIZBF-UHFFFAOYSA-M", "inchi": "InChI=1/C21H20N4O5S.Na/c1-3-30-18-10-7-15(8-11-18)22-25-20-12-9-17(14-21(20)29-2)24-23-16-5-4-6-19(13-16)31(26,27)28;/h4-14H,3H2,1-2H3,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC3=CC=C(OCC)C=C3)C(OC)=C2)C1"}, {"compound_id": 2124806, "pref_name": "NYSTATIN", "inchikey": "VQOXZBDYSJBXMA-NQTDYLQESA-N", "inchi": "InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1", "smiles": "C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O"}, {"compound_id": 3445380, "pref_name": "4-(FURAN-2-YL)-N-(4-METHOXYPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "NJQYFTQZXRQXMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O4/c1-10-14(15(20-17(22)18-10)13-4-3-9-24-13)16(21)19-11-5-7-12(23-2)8-6-11/h3-9,15H,1-2H3,(H,19,21)(H2,18,20,22)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c3occc3)cc1"}, {"compound_id": 3224185, "pref_name": "ELASINE", "inchikey": "FMXCPANAUUDARO-BYXPRBKVSA-N", "inchi": "InChI=1S/C26H39NO8/c1-6-27-11-22(3)8-7-16(31-4)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(29)14-9-23(25,30)18(24)17(14)32-5/h14-21,29-30H,6-12H2,1-5H3/t14-,15+,16+,17+,18+,19-,20+,21?,22+,23+,24-,25-,26-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)O)OCO5)OC(=O)C)OC)C"}, {"compound_id": 3434233, "pref_name": "3-METHOXYPHENYLACETONITRILE", "inchikey": "PACGLQCRGWFBJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3", "smiles": "COc1ccc(CC#N)cc1"}, {"compound_id": 3456480, "pref_name": "(3AR,4S,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL HEXANOATE", "inchikey": "JSWYQIBXGBJLJB-DWJNZRAMSA-N", "inchi": "InChI=1S/C29H36O9/c1-7-8-9-10-24(30)38-27-18-14-21(33-3)20(32-2)13-17(18)25(26-19(27)15-37-29(26)31)16-11-22(34-4)28(36-6)23(12-16)35-5/h11-14,19,25-27H,7-10,15H2,1-6H3/t19-,25+,26-,27+/m0/s1", "smiles": "CCCCCC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)c4cc(OC)c(OC)cc14"}, {"compound_id": 3452908, "pref_name": "2-[3-(4-BROMOPHENYL)-5-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]-5-(2-METHOXYBENZYLIDENE)-1,3-THIAZOL-4(5H)-ONE", "inchikey": "XNKLWDTXCSAMHV-ZVHZXABRSA-N", "inchi": "InChI=1S/C26H19BrClN3O2S/c1-33-23-5-3-2-4-18(23)14-24-25(32)29-26(34-24)31-22(17-8-12-20(28)13-9-17)15-21(30-31)16-6-10-19(27)11-7-16/h2-14,22H,15H2,1H3/b24-14+", "smiles": "COc1ccccc1\\C=C/2\\SC(=NC2=O)N3N=C(CC3c4ccc(Cl)cc4)c5ccc(Br)cc5"}, {"compound_id": 3253972, "pref_name": "ETHANONE, 1-(3-METHYLPHENYL)-", "inchikey": "FSPSELPMWGWDRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3", "smiles": "CC(=O)c1cc(C)ccc1"}, {"compound_id": 3258402, "pref_name": "BENZENE, DIMETHYL[(METHYLPHENYL)SULFONYL]-", "inchikey": "FCZRXPGPBHXENV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O2S/c1-11-8-6-10-15(13(11)3)18(16,17)14-9-5-4-7-12(14)2/h4-10H,1-3H3", "smiles": "Cc1ccccc1S(=O)(=O)c1cccc(C)c1C"}, {"compound_id": 3230146, "pref_name": "4-ACETYLAMINOFLUORENE", "inchikey": "PHPWISAFHNEMSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)", "smiles": "CC(=O)Nc1c2c(Cc3c2cccc3)ccc1"}, {"compound_id": 3232184, "pref_name": "N-(3-CHLORO-O-TOLYL)-3-OXOBUTYRAMIDE", "inchikey": "NBLAONBKZUTBFR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12ClNO2/c1-7(14)6-11(15)13-10-5-3-4-9(12)8(10)2/h3-5H,6H2,1-2H3,(H,13,15)", "smiles": "O=C(NC=1C=CC=C(Cl)C1C)CC(=O)C"}, {"compound_id": 3205590, "pref_name": "PHENOL, 3,5-DIMETHOXY-", "inchikey": "XQDNFAMOIPNVES-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3", "smiles": "COc1cc(OC)cc(O)c1"}, {"compound_id": 3432951, "pref_name": "(E)-1-(2,4-DIHYDROXYPHENYL)-3-P-TOLYLPROP-2-EN-1-ONE ", "inchikey": "JPPHFYVLQWGUHT-RMKNXTFCSA-N", "inchi": "InChI=1S/C16H14O3/c1-11-2-4-12(5-3-11)6-9-15(18)14-8-7-13(17)10-16(14)19/h2-10,17,19H,1H3/b9-6+", "smiles": "Cc1ccc(\\C=C\\C(=O)c2ccc(O)cc2O)cc1"}, {"compound_id": 3210217, "pref_name": "6-PHENYLURACIL", "inchikey": "NCSMAVULYUCSMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O2/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)", "smiles": "O=c1[nH]c(=O)cc([nH]1)c1ccccc1"}, {"compound_id": 3443382, "pref_name": "3-(3-AMINO-4-(1H-BENZO[D]IMIDAZOL-2-YL)-5-(PHENYLAMINO)THIOPHENE-2-CARBONYL)-2H-CHROMEN-2-ONE", "inchikey": "VCCVAAMSQVTWHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18N4O3S/c28-22-21(25-30-18-11-5-6-12-19(18)31-25)26(29-16-9-2-1-3-10-16)35-24(22)23(32)17-14-15-8-4-7-13-20(15)34-27(17)33/h1-14,29H,28H2,(H,30,31)", "smiles": "Nc1c(sc(Nc2ccccc2)c1c3nc4ccccc4[nH]3)C(=O)C5=Cc6ccccc6OC5=O"}, {"compound_id": 3434265, "pref_name": "N-(2-CHLORO-1-(4-PHENOXYPHENYL)ETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "MULDAQREHBMAIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O2/c1-3-16-13-20(25(2)24-16)21(26)23-19(14-22)15-9-11-18(12-10-15)27-17-7-5-4-6-8-17/h4-13,19H,3,14H2,1-2H3,(H,23,26)", "smiles": "CCc1cc(C(=O)NC(CCl)c2ccc(Oc3ccccc3)cc2)n(C)n1"}, {"compound_id": 3428976, "pref_name": "METHYLADAMANTYLCETONE-1-THIOSEMICARBAZONE ", "inchikey": "KJYYVKYSBVQXBM-NVNXTCNLSA-N", "inchi": "InChI=1S/C13H21N3S/c1-8(15-16-12(14)17)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-7H2,1H3,(H3,14,16,17)/b15-8-", "smiles": "C\\C(=N\\N=C(/N)\\S)\\C12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3455883, "pref_name": "(E)-2-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-(METHOXYMETHOXY)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "NSUTXJPTKWMEOS-NTUHNPAUSA-N", "inchi": "InChI=1S/C10H14N4O4/c1-10(2)4-8(14-18-10)12-9(15)7(5-11)13-17-6-16-3/h4,6H2,1-3H3,(H,12,14,15)/b13-7+", "smiles": "COCO\\N=C(/C#N)\\C(=O)NC1=NOC(C)(C)C1"}, {"compound_id": 3458056, "pref_name": "1-{[2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL]METHYL}PIPERAZINE", "inchikey": "HABSUBDLFVUXPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N6/c1-2-4-17(18-20-22-23-21-18)16(3-1)15-7-5-14(6-8-15)13-24-11-9-19-10-12-24/h1-8,19H,9-13H2,(H,20,21,22,23)", "smiles": "C(N1CCNCC1)c2ccc(cc2)c3ccccc3c4nnn[nH]4"}, {"compound_id": 3439341, "pref_name": "2-(5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-2H-1,2,3-TRIAZOL-2-YL)ETHANOL", "inchikey": "QNNZNPWPMHFPAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl3N3O/c17-11-3-1-10(2-4-11)15-16(21-22(20-15)7-8-23)13-6-5-12(18)9-14(13)19/h1-6,9,23H,7-8H2", "smiles": "OCCn1nc(c2ccc(Cl)cc2)c(n1)c3ccc(Cl)cc3Cl"}, {"compound_id": 3196788, "pref_name": "3-PYRIDYL ACETATE", "inchikey": "QZDWODWEESGPLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c1-6(9)10-7-3-2-4-8-5-7/h2-5H,1H3", "smiles": "CC(=O)Oc1cnccc1"}, {"compound_id": 3460543, "pref_name": "N-(4-METHYLPHENYL)-2-[(2-OXO-3-(4-METHOXYPHENYL)-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "BNBQTDGMIZZFKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N5O3S/c1-16-7-11-18(12-8-16)27-22(32)15-35-26-28-21-6-4-3-5-20(21)24-29-25(33)23(30-31(24)26)17-9-13-19(34-2)14-10-17/h3-14H,15H2,1-2H3,(H,27,32)", "smiles": "COc1ccc(cc1)C2=NN3C(=Nc4ccccc4C3=NC2=O)SCC(=O)Nc5ccc(C)cc5"}, {"compound_id": 3457486, "pref_name": "4H-INDOLO[3,2,1-DE][1,5]NAPHTHYRIDIN-6(5H)-ONE", "inchikey": "KXBQYMQMSNZAKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-4,7-8H,5-6H2", "smiles": "O=C1CCc2nccc3c4ccccc4n1c23"}, {"compound_id": 2318929, "pref_name": "DIAMTHAZOLE", "inchikey": "WGMYEOIMVYADRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3OS/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4/h7-8,11H,5-6,9-10H2,1-4H3", "smiles": "CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1"}, {"compound_id": 3248699, "pref_name": "6-ETHOXY-2-METHYLQUINOLINE", "inchikey": "VTGXHCUQALWXCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO/c1-3-14-11-6-7-12-10(8-11)5-4-9(2)13-12/h4-8H,3H2,1-2H3", "smiles": "CCOc1cc2ccc(C)nc2cc1"}, {"compound_id": 3438521, "pref_name": "(S)-1-((R)-2-(2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-(4-PHENYLTHIAZOL-2-YL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "WUEARQASTPQUBQ-AEFFLSMTSA-N", "inchi": "InChI=1S/C22H28N4O4S/c1-2-3-8-16(13-19(27)25-30)21(29)26-12-7-11-18(26)20(28)24-22-23-17(14-31-22)15-9-5-4-6-10-15/h4-6,9-10,14,16,18,30H,2-3,7-8,11-13H2,1H3,(H,25,27)(H,23,24,28)/t16-,18+/m1/s1", "smiles": "CCCC[C@H](CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)Nc2nc(cs2)c3ccccc3"}, {"compound_id": 3449766, "pref_name": "N-(2-(4-PHENOXYPHENOXY)ETHYL)-O-PROPYLHYDROXYLAMINE", "inchikey": "PNBYUHCKTGODAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO3/c1-2-13-20-18-12-14-19-15-8-10-17(11-9-15)21-16-6-4-3-5-7-16/h3-11,18H,2,12-14H2,1H3", "smiles": "CCCONCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3221437, "pref_name": "1-(CYCLOPROPYLMETHYL)-4-METHOXYBENZENE", "inchikey": "SHLSJFDJYSSUIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-12-11-6-4-10(5-7-11)8-9-2-3-9/h4-7,9H,2-3,8H2,1H3", "smiles": "COC1=CC=C(CC2CC2)C=C1"}, {"compound_id": 3203838, "pref_name": "BIS(3,5,5-TRIMETHYLHEXYL) HYDROGEN PHOSPHATE", "inchikey": "LPOAIFBVIQAMFA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H39O4P/c1-15(13-17(3,4)5)9-11-21-23(19,20)22-12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3,(H,19,20)", "smiles": "O=P(O)(OCCC(C)CC(C)(C)C)OCCC(C)CC(C)(C)C"}, {"compound_id": 3453923, "pref_name": "METHYL 2-(3-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-METHOXYACETATE", "inchikey": "BIPXDSYJOSUAHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O4/c1-13-8-9-14(2)17(10-13)23-12-15-6-5-7-16(11-15)18(21-3)19(20)22-4/h5-11,18H,12H2,1-4H3", "smiles": "COC(C(=O)OC)c1cccc(COc2cc(C)ccc2C)c1"}, {"compound_id": 3204575, "pref_name": "2-METHYLBUTANE-2,3-DIOL", "inchikey": "IDEOPBXRUBNYBN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O2/c1-4(6)5(2,3)7/h4,6-7H,1-3H3", "smiles": "OC(C)C(O)(C)C"}, {"compound_id": 2127172, "pref_name": "LESOGABERAN", "inchikey": "LJNUIEQATDYXJH-GSVOUGTGSA-N", "inchi": "InChI=1S/C3H9FNO2P/c4-3(1-5)2-8(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1", "smiles": "NC[C@@H](F)C[PH](=O)O"}, {"compound_id": 3232638, "pref_name": "N-METHYL-N-[4-(1H-1,2,4-TRIAZOL-3-YLAZO)PHENYL]BENZYLAMINE", "inchikey": "FZGDYRXFIQRRDI-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16N6/c1-22(11-13-5-3-2-4-6-13)15-9-7-14(8-10-15)19-21-16-17-12-18-20-16/h2-10,12H,11H2,1H3,(H,17,18,20)", "smiles": "CN(Cc1ccccc1)c2ccc(cc2)N=Nc3ncnn3"}, {"compound_id": 3434899, "pref_name": "2E-DECENOIC ACID", "inchikey": "WXBXVVIUZANZAU-CMDGGOBGSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+", "smiles": "CCCCCCC\\C=C\\C(=O)O"}, {"compound_id": 3230392, "pref_name": "PEROXIDE, BIS(2-METHYLBENZOYL)", "inchikey": "ZICNIEOYWVIEQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-11-7-3-5-9-13(11)15(17)19-20-16(18)14-10-6-4-8-12(14)2/h3-10H,1-2H3", "smiles": "Cc1c(cccc1)C(=O)OOC(=O)c1c(C)cccc1"}, {"compound_id": 3445662, "pref_name": "4-(((3S,4AR,6AR,6BS,8AR,12AR,14AR,14BR)-8A-(5-(1-CARBOXY-2-PHENYLETHYLAMINO)-5-OXOPENTYL)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-YLOXY)METHYL)BENZOIC ACID", "inchikey": "OBQZFTRIINNEEB-IFHYFVHASA-N", "inchi": "InChI=1S/C51H71NO6/c1-46(2)27-29-51(24-12-11-15-43(53)52-39(45(56)57)31-34-13-9-8-10-14-34)30-28-49(6)37(38(51)32-46)20-21-41-48(5)25-23-42(47(3,4)40(48)22-26-50(41,49)7)58-33-35-16-18-36(19-17-35)44(54)55/h8-10,13-14,16-20,38-42H,11-12,15,21-33H2,1-7H3,(H,52,53)(H,54,55)(H,56,57)/t38-,39?,40-,41+,42-,48-,49+,50+,51+/m0/s1", "smiles": "CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccccc3)C(=O)O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](OCc7ccc(cc7)C(=O)O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]2C1"}, {"compound_id": 3440169, "pref_name": "DIISOBUTYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "MZJYDISUBHDZRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28ClN3O4/c1-10(2)7-27-19(25)14-12(5)24-13(6)15(20(26)28-8-11(3)4)16(14)17-18(21)23-9-22-17/h9-11,16,24H,7-8H2,1-6H3,(H,22,23)", "smiles": "CC(C)COC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OCC(C)C)C"}, {"compound_id": 3260784, "pref_name": "1-HYDROXY-2-(ISOPROPYL)-5-METHYLCYCLOHEXYLETHANOL", "inchikey": "SKXNLIAXWBQJGL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-8(2)11-6-5-9(3)7-12(11,14)10(4)13/h8-11,13-14H,5-7H2,1-4H3", "smiles": "OC(C)C1(O)CC(C)CCC1C(C)C"}, {"compound_id": 3198849, "pref_name": "[NME-SER7]MC\u2010RY", "inchikey": "FITCZJBNFWEOSI-SNPRYZSRSA-N", "inchi": "InChI=1S/C52H74N10O14/c1-28(24-29(2)41(76-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(66)59-38(50(72)73)21-22-42(65)62(6)40(27-63)49(71)56-32(5)46(68)58-37(14-11-23-55-52(53)54)47(69)61-43(51(74)75)31(4)45(67)60-39(48(70)57-36)25-34-16-18-35(64)19-17-34/h8-10,12-13,15-20,24,29-32,36-41,43,63-64H,11,14,21-23,25-27H2,1-7H3,(H,56,71)(H,57,70)(H,58,68)(H,59,66)(H,60,67)(H,61,69)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,28-24+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,41-,43+/m0/s1", "smiles": "O=C(N(C)[C@@H](CO)C(N[C@@H](C1=O)C)=O)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CC3=CC=C(O)C=C3)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 2127833, "pref_name": "PIMASERTIB", "inchikey": "VIUAUNHCRHHYNE-JTQLQIEISA-N", "inchi": "InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1", "smiles": "O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F"}, {"compound_id": 3455446, "pref_name": "N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)-N-O-TOLYLACETAMIDE", "inchikey": "MWZWCRCBXVILHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F3N2O3/c1-9-6-4-5-7-11(9)20(3)12(21)8-22-14-10(2)13(19-23-14)15(16,17)18/h4-7H,8H2,1-3H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2ccccc2C"}, {"compound_id": 3451781, "pref_name": "1-(5,7-DICHLORO-1,3-BENZOXAZOL-2-YL)-3-(4-BROMOPHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE", "inchikey": "DDVZRUHUSHLVCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H8BrCl2N3O2/c18-11-3-1-9(2-4-11)15-10(8-24)7-23(22-15)17-21-14-6-12(19)5-13(20)16(14)25-17/h1-8H", "smiles": "Clc1cc(Cl)c2oc(nc2c1)n3cc(C=O)c(n3)c4ccc(Br)cc4"}, {"compound_id": 3196591, "pref_name": "HO-MPBP", "inchikey": "ZBSFZTIXEWEODS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO2/c1-2-14(16-9-3-4-10-16)15(18)13-7-5-12(11-17)6-8-13/h5-8,14,17H,2-4,9-11H2,1H3", "smiles": "CCC(C(=O)c1ccc(cc1)CO)N1CCCC1"}, {"compound_id": 3248696, "pref_name": "2,3-EPOXYBUTANE", "inchikey": "PQXKWPLDPFFDJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3", "smiles": "CC1OC1C"}, {"compound_id": 3244191, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-(OCTYLOXY)-", "inchikey": "GPGGNNIMKOVSAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h8-15H,2-7,16H2,1H3", "smiles": "CCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3213674, "pref_name": "PROTHOATE", "inchikey": "QTXHFDHVLBDJIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)", "smiles": "CCOP(=S)(OCC)SCC(=O)NC(C)C"}, {"compound_id": 3255782, "pref_name": "6-AMINO-1-NAPHTHALENESULFONAMIDE", "inchikey": "JMGDYTKDXRQHEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O2S/c11-8-4-5-9-7(6-8)2-1-3-10(9)15(12,13)14/h1-6H,11H2,(H2,12,13,14)", "smiles": "Nc1cc2cccc(c2cc1)S(=O)(=O)N"}, {"compound_id": 3459990, "pref_name": "(2Z,4Z)-10-METHYL-N-O-TOLYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "UYUQPDRCHDFGPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4S/c1-12-6-3-4-9-16(12)21-19-23-20-11-15-10-14-8-5-7-13(2)17(14)22-18(15)24-19/h3-11H,1-2H3,(H,21,23)", "smiles": "Cc1ccccc1NC2=NN=Cc3cc4cccc(C)c4nc3S2"}, {"compound_id": 3205934, "pref_name": "2-[2-(2-CHLORO-1,1,2-TRIFLUOROETHOXY)PHENYL]-5-[[4-(HEXADECYLSULPHONYL)PHENYL]AMINO]-2,4-DIHYDRO-4-[[4-(2-PHENOXYETHOXY)PHENYL]AZO]-3H-PYRAZOL-3-ONE", "inchikey": "QCTQTJNTOCQOJL-UHFFFAOYSA-N", "inchi": "InChI=1/C47H57ClF3N5O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-35-63(58,59)40-31-27-36(28-32-40)52-44-43(45(57)56(55-44)41-23-18-19-24-42(41)62-47(50,51)46(48)49)54-53-37-25-29-39(30-26-37)61-34-33-60-38-21-16-15-17-22-38/h15-19,21-32,43,46H,2-14,20,33-35H2,1H3,(H,52,55)", "smiles": "O=C1N(N=C(NC2=CC=C(C=C2)S(=O)(=O)CCCCCCCCCCCCCCCC)C1N=NC3=CC=C(OCCOC=4C=CC=CC4)C=C3)C=5C=CC=CC5OC(F)(F)C(F)Cl"}, {"compound_id": 3441713, "pref_name": "(1R,3S,5S,5AS,7S,9R,9AS,9BR)-5-HYDROXY-1,3-DIMETHOXY-7,9A-DIMETHYL-6-METHYLENE-1,3,5,5A,6,7,8,9,9A,9B-DECAHYDRONAPHTHO[2,1-C]FURAN-9-YL CINNAMATE", "inchikey": "OZUCBXSSAFTWDL-PUVRYYPOSA-N", "inchi": "InChI=1S/C26H32O6/c1-15-13-20(31-21(28)12-11-17-9-7-6-8-10-17)26(3)22(16(15)2)19(27)14-18-23(26)25(30-5)32-24(18)29-4/h6-12,14-15,19-20,22-25,27H,2,13H2,1,3-5H3/b12-11+/t15-,19-,20+,22+,23+,24-,25+,26-/m0/s1", "smiles": "CO[C@@H]1O[C@H](OC)C2=C[C@H](O)[C@H]3C(=C)[C@@H](C)C[C@@H](OC(=O)\\C=C\\c4ccccc4)[C@]3(C)[C@@H]12"}, {"compound_id": 3218222, "pref_name": "BALAZIPONE", "inchikey": "WXGVASWIUBFCHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2/c1-9(15)13(10(2)16)7-11-4-3-5-12(6-11)8-14/h3-7H,1-2H3", "smiles": "CC(=O)C(=Cc1cccc(c1)C#N)C(C)=O"}, {"compound_id": 3445401, "pref_name": "N1(4-CHLOROPHENYL)N3{4[2-HYDROXY-3(5-CARBETHOXY,6-METHYL-2-THIO-4(3NITRO-PHENYL)1,2,3,4-TETRAHYDROPYRIMIDINE-1-YL)PROPOXY]BENZYLIDENE}THIOUREA", "inchikey": "PHBOVRMZPUGIMB-MHDJOFBISA-N", "inchi": "InChI=1S/C31H30ClN5O6S2/c1-3-42-29(39)27-19(2)36(31(45)35-28(27)21-5-4-6-24(15-21)37(40)41)17-25(38)18-43-26-13-7-20(8-14-26)16-33-30(44)34-23-11-9-22(32)10-12-23/h4-16,25,28,38H,3,17-18H2,1-2H3,(H,34,44)(H,35,45)/b33-16+", "smiles": "CCOC(=O)C1=C(C)N(CC(O)COc2ccc(\\C=N\\C(=S)Nc3ccc(Cl)cc3)cc2)C(=S)NC1c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3438737, "pref_name": "7-BENZYL-8-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYLAMINO)-1,3-DIMETHYL-1H-PURINE-2,6(3H,7H)-DIONE", "inchikey": "SWUCARCMKMJUPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H35N7O3/c1-31-25-24(26(36)32(2)28(31)37)35(20-21-10-5-4-6-11-21)27(30-25)29-14-9-15-33-16-18-34(19-17-33)22-12-7-8-13-23(22)38-3/h4-8,10-13H,9,14-20H2,1-3H3,(H,29,30)", "smiles": "COc1ccccc1N2CCN(CCCNc3nc4N(C)C(=O)N(C)C(=O)c4n3Cc5ccccc5)CC2"}, {"compound_id": 3232024, "pref_name": "1-CHLORO-1,1,2,2,3,3-HEXAFLUORO-3-[(TRIFLUOROVINYL)OXY]PROPANE", "inchikey": "BSYZCTLPTCSJLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5ClF9O/c6-4(12,13)3(10,11)5(14,15)16-2(9)1(7)8", "smiles": "FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)Cl"}, {"compound_id": 3210320, "pref_name": "(2-HYDROXY-5-NITROBENZYL)DIMETHYLSULPHONIUM BROMIDE", "inchikey": "VEGVMTIJKACZGO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO3S.BrH/c1-14(2)6-7-5-8(10(12)13)3-4-9(7)11;/h3-5H,6H2,1-2H3;1H", "smiles": "[Br-].O=[N+]([O-])C1=CC=C(O)C(=C1)C[S+](C)C"}, {"compound_id": 3198660, "pref_name": "PYRAZINEETHANETHIOL", "inchikey": "QKVWBAMZPUHCMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2", "smiles": "n(ccnc1CCS)c1;SCCC1=CN=CC=N1;SCCc1cnccn1"}, {"compound_id": 3253599, "pref_name": "ETHYL 2-METHOXYACRYLATE", "inchikey": "CTTOYDHUFQNBDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O3/c1-4-9-6(7)5(2)8-3/h2,4H2,1,3H3", "smiles": "O=C(OCC)C(OC)=C"}, {"compound_id": 2126276, "pref_name": "CLEMASTINE", "inchikey": "YNNUSGIPVFPVBX-NHCUHLMSSA-N", "inchi": "InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1", "smiles": "CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1"}, {"compound_id": 3455620, "pref_name": "(+/-)-REL-(1S,3AS,4R,6AR)-1-(5-BUTOXY-2-METHOXYPHENYL)-4-(2,6-DIMETHOXYPHENOXY)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "SNOJGWUXOPCBIW-PYCFBYDPSA-N", "inchi": "InChI=1S/C25H32O8/c1-5-6-12-30-16-10-11-19(27-2)17(13-16)22-18-14-31-24(25(18,26)15-32-22)33-23-20(28-3)8-7-9-21(23)29-4/h7-11,13,18,22,24,26H,5-6,12,14-15H2,1-4H3/t18-,22-,24-,25-/m1/s1", "smiles": "CCCCOc1ccc(OC)c(c1)[C@H]2OC[C@]3(O)[C@@H](Oc4c(OC)cccc4OC)OC[C@H]23"}, {"compound_id": 3260682, "pref_name": "HYDRAZINECARBOXIMIDAMIDE, 2-(1-METHYLETHYLIDENE)-N-[(PHENYLAMINO)THIOXOMETHYL]-", "inchikey": "FWFDSNTZHZXYAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N5S/c1-8(2)15-16-10(12)14-11(17)13-9-6-4-3-5-7-9/h3-7H,1-2H3,(H4,12,13,14,16,17)", "smiles": "CC(=NNC(=[NH2+])NC(=S)Nc1ccccc1)C"}, {"compound_id": 3210431, "pref_name": "TRISODIUM 7-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-2-[4-[(HEXAHYDRO-2,4,6-TRIOXOPYRIMIDIN-5-YL)AZO]-3-SULPHONATOPHENYL]-2H-NAPHTHO[1,2-D]TRIAZOLE-5,9-DISULPHONATE", "inchikey": "APTYIBHTLARFEV-UHFFFAOYSA-K", "inchi": "InChI=1/C24H13ClF2N10O12S3.3Na/c25-16-19(26)29-23(27)30-20(16)28-7-3-9-12(50(41,42)43)6-11-17(15(9)14(4-7)52(47,48)49)36-37(35-11)8-1-2-10(13(5-8)51(44,45)46)33-34-18-21(38)31-24(40)32-22(18)39;;;/h1-6,18H,(H,28,29,30)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,31,32,38,39,40);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1NC(=O)C(N=NC2=CC=C(C=C2S(=O)(=O)[O-])N3N=C4C=C(C=5C=C(C=C(C5C4=N3)S(=O)(=O)[O-])NC=6N=C(F)N=C(F)C6Cl)S(=O)(=O)[O-])C(=O)N1"}, {"compound_id": 3436874, "pref_name": "3,4-DIMETHYL-2',4',6'-TRIHYDROXYCHALCONE", "inchikey": "PUJRSNUHYCLCSJ-AATRIKPKSA-N", "inchi": "InChI=1S/C17H16O4/c1-10-3-4-12(7-11(10)2)5-6-14(19)17-15(20)8-13(18)9-16(17)21/h3-9,18,20-21H,1-2H3/b6-5+", "smiles": "Cc1ccc(\\C=C\\C(=O)c2c(O)cc(O)cc2O)cc1C"}, {"compound_id": 3258875, "pref_name": "1,2-BENZENEDIAMINE, N,N,N',N'-TETRAMETHYL-", "inchikey": "CJVYYDCBKKKIPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8H,1-4H3", "smiles": "CN(C)c1c(cccc1)N(C)C"}, {"compound_id": 3221378, "pref_name": "1-CHLORO-2-METHYLBUTANE", "inchikey": "IWAKWOFEHSYKSI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11Cl/c1-3-5(2)4-6/h5H,3-4H2,1-2H3", "smiles": "ClCC(C)CC"}, {"compound_id": 3122937, "pref_name": "XP-102", "inchikey": "AEJACXAFHXBVHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33F2N7O2S/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F"}, {"compound_id": 3235691, "pref_name": "4,4'-METHYLENEBIS[N-(4-CHLOROPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE]", "inchikey": "PUJQFYHBQJGONX-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H24Cl2N2O4/c36-22-9-13-24(14-10-22)38-34(42)30-17-20-5-1-3-7-26(20)28(32(30)40)19-29-27-8-4-2-6-21(27)18-31(33(29)41)35(43)39-25-15-11-23(37)12-16-25/h1-18,40-41H,19H2,(H,38,42)(H,39,43)", "smiles": "Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3427471, "pref_name": "1-(4-CHLORO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA ", "inchikey": "LDRQFOQBRVRUAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl3N3S/c16-9-4-6-10(7-5-9)20-15(22)21-14(19)8-11-12(17)2-1-3-13(11)18/h1-7H,8H2,(H3,19,20,21,22)", "smiles": "Clc1ccc(NC(=S)NC(=N)Cc2c(Cl)cccc2Cl)cc1"}, {"compound_id": 3249767, "pref_name": "METHYL 3,5-DIMETHOXYBENZOATE", "inchikey": "YXUIOVUOFQKWDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-8-4-7(10(11)14-3)5-9(6-8)13-2/h4-6H,1-3H3", "smiles": "COC(=O)c1cc(OC)cc(OC)c1"}, {"compound_id": 3447650, "pref_name": "CLERODENDRIN G", "inchikey": "MAODYKWBFYXWTR-CQZOQUCVSA-N", "inchi": "InChI=1S/C29H40O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h8-10,15,19-24,26,32H,7,11-14H2,1-6H3/t15?,19-,20-,21-,22+,23+,24+,26+,27+,28+,29-/m1/s1", "smiles": "CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)C(=C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]15CO5)C"}, {"compound_id": 3253453, "pref_name": "PENDIMETHALIN", "inchikey": "CHIFOSRWCNZCFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3", "smiles": "[O-][N+](=O)c1c(c(cc([N+]([O-])=O)c1NC(CC)CC)C)C"}, {"compound_id": 2321030, "pref_name": "R-1487", "inchikey": "KKKRKRMVJRHDMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)", "smiles": "Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21"}, {"compound_id": 3244489, "pref_name": "4,4'-METHYLENEBIS(N,N-DIMETHYLANILINE)", "inchikey": "JNRLEMMIVRBKJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3", "smiles": "CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1"}, {"compound_id": 3203886, "pref_name": "2-[[5-[4-(METHOXYCARBONYL)PHENYL]-3-METHYL-1,3,4-THIADIAZOL-2(3H)-YLIDENE]METHYL]-1-METHYLQUINOLINIUM METHYL SULPHATE", "inchikey": "MGBJLQOGUZXASV-UHFFFAOYSA-M", "inchi": "InChI=1/C22H20N3O2S.CH4O4S/c1-24-18(13-12-15-6-4-5-7-19(15)24)14-20-25(2)23-21(28-20)16-8-10-17(11-9-16)22(26)27-3;1-5-6(2,3)4/h4-14H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=C(OC)C=1C=CC(=CC1)C2=NN(C(S2)=CC=3C=CC=4C=CC=CC4[N+]3C)C.O=S(=O)([O-])OC"}, {"compound_id": 3198844, "pref_name": "ISOFETAMID", "inchikey": "WMKZDPFZIZQROT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3S/c1-12(2)24-15-7-8-16(14(4)11-15)18(22)20(5,6)21-19(23)17-13(3)9-10-25-17/h7-12H,1-6H3,(H,21,23)", "smiles": "Cc1ccsc1C(=O)NC(C)(C)C(=O)c2ccc(cc2C)OC(C)C"}, {"compound_id": 3199772, "pref_name": "RABEPRAZOLE (RABEPRAZOLE_THIOETHER)", "inchikey": "BSXAHDOWMOSVAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O2S/c1-13-16(19-9-8-17(13)23-11-5-10-22-2)12-24-18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)", "smiles": "Cc1c(CSc2nc3ccccc3[nH]2)nccc1OCCCOC"}, {"compound_id": 3228606, "pref_name": "CHLOROPHYLLIN B", "inchikey": "SICPCVPGHNXUEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34N4O7/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23/h6,11,13-14,16,20,22H,1,7-10,12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)", "smiles": "[H+].[H+].[H+].CCC1=C2C=C3C(=C(C(=C(C4=NC(=CC5=NC(=CC(=N2)C1=C[O-])C(=C5C)C=C)C(C4CCC(=O)[O-])C)CC(=O)[O-])[N-]3)C(=O)[O-])C.[Mg+2]"}, {"compound_id": 3216111, "pref_name": "TRISODIUM 5-[[4'-[[8-[(2,4-DIAMINOPHENYL)AZO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "KORMHKTWOJTCBN-UHFFFAOYSA-K", "inchi": "InChI=1/C37H30N8O10S2.3Na/c1-18-11-20(3-7-28(18)41-40-24-6-10-32(46)26(16-24)37(48)49)21-4-8-29(19(2)12-21)42-45-35-33(57(53,54)55)14-22-13-25(56(50,51)52)17-31(34(22)36(35)47)44-43-30-9-5-23(38)15-27(30)39;;;/h3-17,46-47H,38-39H2,1-2H3,(H,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2C)C3=CC=C(N=NC=4C(O)=C5C(N=NC6=CC=C(N)C=C6N)=CC(=CC5=CC4S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C3)C)=CC=C1O"}, {"compound_id": 3427716, "pref_name": "5-BUTYL-2-ETHYL-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "KMYAXZQKKMWCBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N7O/c1-3-5-10-20-25-29(4-2)22(30)28(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)21-23-26-27-24-21/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,23,24,26,27)", "smiles": "CCCCC1=NN(CC)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3434193, "pref_name": "3-((4-BROMO-3-METHYL-1-(2,2,2-TRIFLUOROETHYL)-1H-PYRAZOL-5-YL)METHYLSULFONYL)-5,5-DIMETHYL-4,5-DIHYDROISOXAZOLE", "inchikey": "GUXMNELKLQWFAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15BrF3N3O3S/c1-7-10(13)8(19(17-7)6-12(14,15)16)5-23(20,21)9-4-11(2,3)22-18-9/h4-6H2,1-3H3", "smiles": "Cc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1Br"}, {"compound_id": 3257978, "pref_name": "5-FLUOROURIDINE", "inchikey": "FHIDNBAQOFJWCA-UAKXSSHOSA-N", "inchi": "InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1", "smiles": "C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)F"}, {"compound_id": 3220600, "pref_name": "N-METHYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "PTVZQOAHCSKAAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)", "smiles": "CNC(=S)NN"}, {"compound_id": 3441157, "pref_name": "2-(FURAN-2-YL)-6-METHYLCHROMAN-4-ONE", "inchikey": "BZZVINBSKOEOGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-9-4-5-12-10(7-9)11(15)8-14(17-12)13-3-2-6-16-13/h2-7,14H,8H2,1H3", "smiles": "Cc1ccc2OC(CC(=O)c2c1)c3occc3"}, {"compound_id": 3449879, "pref_name": "N-HEPTYL-4-METHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "UYTFQFPITCARFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19Cl3N4/c1-3-4-5-6-7-8-16-11-18-9(2)17-10(19-11)12(13,14)15/h3-8H2,1-2H3,(H,16,17,18,19)", "smiles": "CCCCCCCNc1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3249848, "pref_name": "1,1,1,3,3,3-HEXACHLOR-2,2-DIFLUOROPROPANE", "inchikey": "YXVCODVAPNKSMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl6F2/c4-2(5,6)1(10,11)3(7,8)9", "smiles": "FC(F)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3217055, "pref_name": "GLUCOALYSSIN (5-METHYLSULFINYLPENTYL-GS)", "inchikey": "HUCGRJSHMZWRQQ-LJBAHSCYSA-N", "smiles": "CS(=O)CCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3223077, "pref_name": "AETHUSANOL A", "inchikey": "GEENZQOWBUUIOA-RHMTYFIUSA-N", "inchi": "InChI=1S/C13H16O/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h3,5,10,12-14H,4,11H2,1-2H3/b5-3+,12-10+", "smiles": "CCCC(/C=C/C#CC#C/C=C/C)O"}, {"compound_id": 3237399, "pref_name": "1,1'-[1,2-PHENYLENEBIS(METHYLENE)]BIS[2-(2-SULPHONATOETHYL)PYRIDINIUM]", "inchikey": "NBKNNGIDZTZNTA-UHFFFAOYSA-N", "inchi": "InChI=1/C22H24N2O6S2/c25-31(26,27)15-11-21-9-3-5-13-23(21)17-19-7-1-2-8-20(19)18-24-14-6-4-10-22(24)12-16-32(28,29)30/h1-10,13-14H,11-12,15-18H2", "smiles": "O=S(=O)([O-])CCC=1C=CC=C[N+]1CC=2C=CC=CC2C[N+]=3C=CC=CC3CCS(=O)(=O)[O-]"}, {"compound_id": 3193435, "pref_name": "METHYSTICIN", "inchikey": "GTEXBOVBADJOQH-DUXPYHPUSA-N", "inchi": "InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+", "smiles": "COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3"}, {"compound_id": 3453317, "pref_name": "2-CYANO-5-(DIMETHYLAMINO)-N,N-DIMETHYL-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "ZCSWWYCPBJSZEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3OS2/c1-12(2)8-5-15-10(7-11,16-6-8)9(14)13(3)4/h8H,5-6H2,1-4H3", "smiles": "CN(C)C1CSC(SC1)(C#N)C(=O)N(C)C"}, {"compound_id": 3251868, "pref_name": "ETHYL N,N-BIS(HYDROXYMETHYL)CARBAMATE", "inchikey": "UPOVSWVIQVHMOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO4/c1-2-10-5(9)6(3-7)4-8/h7-8H,2-4H2,1H3", "smiles": "CCOC(=O)N(CO)CO"}, {"compound_id": 3242825, "pref_name": "ISOPROPYL TERT-BUTYL ETHER", "inchikey": "UPOMCDPCTBJJDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-7(2)6-9-8(3,4)5/h7H,6H2,1-5H3", "smiles": "CC(C)COC(C)(C)C"}, {"compound_id": 3209193, "pref_name": "1-[4-(1,3-DIHYDROXYPROPAN-2-YL)ANILINO]-4,5-DIHYDROXY-8-NITROANTHRACENE-9,10-DIONE", "inchikey": "OXIGDVJVFLVGMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O8/c26-9-12(10-27)11-1-3-13(4-2-11)24-14-5-7-16(28)20-18(14)22(30)19-15(25(32)33)6-8-17(29)21(19)23(20)31/h1-8,12,24,26-29H,9-10H2", "smiles": "OCC(CO)c1ccc(Nc2ccc(O)c3C(=O)c4c(O)ccc(c4C(=O)c23)[N+]([O-])=O)cc1"}, {"compound_id": 3454172, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-((6-NEOPENTYLPYRIDIN-3-YL)METHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "OONVJNWWZRRJEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25ClN4O/c1-6-14-15(19)16(23(5)22-14)17(24)21-11-12-7-8-13(20-10-12)9-18(2,3)4/h7-8,10H,6,9,11H2,1-5H3,(H,21,24)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(CC(C)(C)C)nc2)c1Cl"}, {"compound_id": 3438544, "pref_name": "(E)-1-(3-BROMO-2-HYDROXYL-4,6-DIMETHOXYPHENYL)-3-(3,5-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "DZYXJXRKNQRWEO-AATRIKPKSA-N", "inchi": "InChI=1S/C19H19BrO6/c1-23-12-7-11(8-13(9-12)24-2)5-6-14(21)17-15(25-3)10-16(26-4)18(20)19(17)22/h5-10,22H,1-4H3/b6-5+", "smiles": "COc1cc(OC)cc(\\C=C\\C(=O)c2c(O)c(Br)c(OC)cc2OC)c1"}, {"compound_id": 3262381, "pref_name": "2,3,7,8-TETRABROMODIBENZOFURAN", "inchikey": "HCSRVQXNLHZQNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H", "smiles": "Brc1cc2oc3cc(Br)c(Br)cc3c2cc1Br"}, {"compound_id": 3457504, "pref_name": "(E)-4-ACETYL-2-METHYL-5-(NONADEC-14-ENYL)-3,6-DIOXOCYCLOHEXA-1,4-DIENYL ACETATE", "inchikey": "IBXVSJQBCNVEGF-CMDGGOBGSA-N", "inchi": "InChI=1S/C30H46O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27(24(3)31)28(33)23(2)30(29(26)34)35-25(4)32/h8-9H,5-7,10-22H2,1-4H3/b9-8+", "smiles": "CCCC\\C=C\\CCCCCCCCCCCCCC1=C(C(=O)C)C(=O)C(=C(OC(=O)C)C1=O)C"}, {"compound_id": 3233879, "pref_name": "PERFLUOROHEPT-1-ENE", "inchikey": "CDAVUOSPHHTNBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F14/c8-1(2(9)10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)21", "smiles": "FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3223686, "pref_name": "1-(4-AMINO-3-FLUOROPHENYL)ETHAN-1-ONE", "inchikey": "HAGOSDNWHSSVDX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8FNO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,10H2,1H3", "smiles": "O=C(C1=CC=C(N)C(F)=C1)C"}, {"compound_id": 3444738, "pref_name": "3-(2-HYDROXYPHENYL)-1-(PYRIDIN-4-YL)PROP-2-EN-1-ONE", "inchikey": "IGTKEFCIWDBWNQ-AATRIKPKSA-N", "inchi": "InChI=1S/C14H11NO2/c16-13-4-2-1-3-11(13)5-6-14(17)12-7-9-15-10-8-12/h1-10,16H/b6-5+", "smiles": "Oc1ccccc1\\C=C\\C(=O)c2ccncc2"}, {"compound_id": 3460290, "pref_name": "1-(BUTYLAMINO)-3-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)PROPAN-2-OL", "inchikey": "QBRZTBBVCIXDDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N4O3/c1-3-4-5-12-6-10(16)8-14-9(2)13-7-11(14)15(17)18/h7,10,12,16H,3-6,8H2,1-2H3", "smiles": "CCCCNCC(O)Cn1c(C)ncc1[N+](=O)[O-]"}, {"compound_id": 3433544, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(Z)-KETOXIME N-O-PROPYL ETHER", "inchikey": "SEOGVJVYNBGYPK-BBFBKMQUSA-N", "inchi": "InChI=1S/C16H27NO/c1-6-12-18-17-14(3)9-10-15-13(2)8-7-11-16(15,4)5/h8-10,15H,6-7,11-12H2,1-5H3/b10-9+,17-14-", "smiles": "CCCO\\N=C(\\C)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3193601, "pref_name": "ETHYL P-ISOPROPYLCINNAMATE", "inchikey": "XCRHYAQWBYDRGV-JXMROGBWSA-N", "inchi": "InChI=1/C14H18O2/c1-4-16-14(15)10-7-12-5-8-13(9-6-12)11(2)3/h5-11H,4H2,1-3H3", "smiles": "O=C(OCC)C=CC1=CC=C(C=C1)C(C)C"}, {"compound_id": 3436371, "pref_name": "2',3'-DIHYDROKARANJONOL", "inchikey": "XULLVWGVSMVQBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O4/c18-14-12-6-7-13-11(8-9-20-13)17(12)21-16(15(14)19)10-4-2-1-3-5-10/h1-7,19H,8-9H2", "smiles": "OC1=C(Oc2c3CCOc3ccc2C1=O)c4ccccc4"}, {"compound_id": 3218540, "pref_name": "2-[[4-[3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]PHENYL]SULPHONYL]ETHYL HYDROGEN MALEATE", "inchikey": "CVCDYYJPSNZSDD-KTKRTIGZSA-N", "inchi": "InChI=1/C21H19ClN2O6S/c22-16-3-1-15(2-4-16)19-11-12-24(23-19)17-5-7-18(8-6-17)31(28,29)14-13-30-21(27)10-9-20(25)26/h1-10H,11-14H2,(H,25,26)", "smiles": "O=C(O)C=CC(=O)OCCS(=O)(=O)C1=CC=C(C=C1)N2N=C(C=3C=CC(Cl)=CC3)CC2"}, {"compound_id": 3442546, "pref_name": "5-METHOXY-2-(5-PHENYL-4,5-DIHYDRO-ISOXAZOL-3-YL)-PHENOL", "inchikey": "YHVGTXJAKMBPJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO3/c1-19-12-7-8-13(15(18)9-12)14-10-16(20-17-14)11-5-3-2-4-6-11/h2-9,16,18H,10H2,1H3", "smiles": "COc1ccc(C2=NOC(C2)c3ccccc3)c(O)c1"}, {"compound_id": 3254561, "pref_name": "4,4'-BIS[[4-[BIS(2-HYDROXYETHYL)AMINO-6-METHOXY]-S-TRIAZIN-2-YL]AMINO]-2,2'-STILBENE-DISULPHONIC ACID, SODIUM SALT, COMPOUND WITH DIETHANOLAMINE", "inchikey": "WXFPJWPODOCUDI-FHJHGPAASA-L", "inchi": "InChI=1S/C30H38N10O12S2.C4H11NO2.2Na/c1-51-29-35-25(33-27(37-29)39(9-13-41)10-14-42)31-21-7-5-19(23(17-21)53(45,46)47)3-4-20-6-8-22(18-24(20)54(48,49)50)32-26-34-28(38-30(36-26)52-2)40(11-15-43)12-16-44;6-3-1-5-2-4-7;;/h3-8,17-18,41-44H,9-16H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,31,33,35,37)(H,32,34,36,38);5-7H,1-4H2;;/q;;2*+1/p-2/b4-3+;;;", "smiles": "COC1=NC(=NC(=N1)N(CCO)CCO)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)OC)N(CCO)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-].C(CO)NCCO.[Na+].[Na+]"}, {"compound_id": 3446385, "pref_name": "N-NITROSO-T(3)-METHYL-R(2),C(6)-DI-2'-FURYLPIPERIDIN-4-ONE OXIME", "inchikey": "SRDDQEHBLGWYDY-WJDWOHSUSA-N", "inchi": "InChI=1S/C15H16N2O4/c1-10-11(16-19)8-12(13-4-2-6-20-13)17(9-18)15(10)14-5-3-7-21-14/h2-7,9-10,12,15,19H,8H2,1H3/b16-11-", "smiles": "CC1C(N(C=O)C(C/C/1=N/O)c2occc2)c3occc3"}, {"compound_id": 3245990, "pref_name": "BUTANOIC ACID, PROPYL ESTER", "inchikey": "HUAZGNHGCJGYNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3", "smiles": "CCCOC(=O)CCC"}, {"compound_id": 3458333, "pref_name": "3-METHYL-4-PROPOXYBENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "MQOLSTSPCSAVQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O4/c1-3-7-16-9-5-4-6-10-11(9)8(2)12(17-10)13(14)15/h4-6H,3,7H2,1-2H3,(H,14,15)", "smiles": "CCCOc1cccc2oc(C(=O)O)c(C)c12"}, {"compound_id": 3446743, "pref_name": "4,4'-(ETHANE-1,2-DIYL)BIS(N-(4-CHLOROBENZYLIDENE)ANILINE)", "inchikey": "AJHAWLCKFWDRND-GKTLAHRSSA-N", "inchi": "InChI=1S/C28H22Cl2N2/c29-25-11-3-23(4-12-25)19-31-27-15-7-21(8-16-27)1-2-22-9-17-28(18-10-22)32-20-24-5-13-26(30)14-6-24/h3-20H,1-2H2/b31-19+,32-20+", "smiles": "Clc1ccc(\\C=N\\c2ccc(CCc3ccc(cc3)\\N=C\\c4ccc(Cl)cc4)cc2)cc1"}, {"compound_id": 3257085, "pref_name": "(2,5-DICHLOROPENTYL)AMMONIUM CHLORIDE", "inchikey": "ATGSLQBVSZNJMT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11Cl2N.ClH/c6-3-1-2-5(7)4-8;/h5H,1-4,8H2;1H", "smiles": "[Cl-].ClCCCC(Cl)C[NH3+]"}, {"compound_id": 3202378, "pref_name": "TM 723", "inchikey": "HINKDUNMQBHSRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38N2O8/c1-15(29-17(3)23)19(25)27-13-11-21(5,6)9-10-22(7,8)12-14-28-20(26)16(2)30-18(4)24/h15-16H,9-14H2,1-8H3/q+2", "smiles": "CC(OC(C)=O)C(=O)OCC[N+](C)(C)CC[N+](C)(C)CCOC(=O)C(C)OC(C)=O.[O-][S](=O)(=O)c1cccc2c1cccc2[S]([O-])(=O)=O"}, {"compound_id": 2126377, "pref_name": "DACLATASVIR", "inchikey": "FKRSSPOQAMALKA-CUPIEXAXSA-N", "inchi": "InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C"}, {"compound_id": 3215711, "pref_name": "LOMERIZINE", "inchikey": "JQSAYKKFZOSZGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3", "smiles": "COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC"}, {"compound_id": 3450682, "pref_name": "1-(2,3-DICHLOROPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "HCNBGKKLHHLELB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19Cl2NO3/c1-2-14(12-23-16-10-6-9-15(19)17(16)20)24-18(22)21-11-13-7-4-3-5-8-13/h3-10,14H,2,11-12H2,1H3,(H,21,22)", "smiles": "CCC(COc1cccc(Cl)c1Cl)OC(=O)NCc2ccccc2"}, {"compound_id": 3431936, "pref_name": "SID85285640 ", "inchikey": "HKBJSDNECZUKSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)", "smiles": "Nc1nc2ccccc2n1Cc3ccc(Cl)cc3"}, {"compound_id": 3460537, "pref_name": "N-BENZYL-2-[(3-PHENYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "CEOVDBDFBFZMGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19N5O2S/c31-21(26-15-17-9-3-1-4-10-17)16-33-25-27-20-14-8-7-13-19(20)23-28-24(32)22(29-30(23)25)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,26,31)", "smiles": "O=C(CSC1=Nc2ccccc2C3=NC(=O)C(=NN13)c4ccccc4)NCc5ccccc5"}, {"compound_id": 3247968, "pref_name": "DEXPEMEDOLAC", "inchikey": "BUUODSZYUAZDIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO3/c1-2-22(13-19(24)25)21-20(17-10-6-7-11-18(17)23-21)16(14-26-22)12-15-8-4-3-5-9-15/h3-11,16,23H,2,12-14H2,1H3,(H,24,25)", "smiles": "CCC1(CC(O)=O)OCC(Cc2ccccc2)c3c1[nH]c4ccccc34"}, {"compound_id": 3212620, "pref_name": "2-CHRYSENOL", "inchikey": "RSBSTIBFPNNSTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O/c19-14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17/h1-11,19H", "smiles": "OC1=CC2=C(C=C1)C1=C(C=C2)C2=CC=CC=C2C=C1"}, {"compound_id": 3445073, "pref_name": "PROPYL ETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "MYKPBNPYMWQGOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN2O4S/c1-5-11-30-23(28)19-14(4)25-13(3)18(22(27)29-6-2)20(19)17-12-31-21(26-17)15-7-9-16(24)10-8-15/h7-10,12,20,25H,5-6,11H2,1-4H3", "smiles": "CCCOC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OCC)C"}, {"compound_id": 3217692, "pref_name": "4-[2-HYDROXY-3-[(1-METHYLETHYL)AMINO]PROPOXY]PHENOL HYDROCHLORIDE", "inchikey": "WDXYIFGETVGLBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19NO3.ClH/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12;/h3-6,9,11,13-15H,7-8H2,1-2H3;1H", "smiles": "Cl.CC(C)NCC(O)COc1ccc(O)cc1"}, {"compound_id": 3455598, "pref_name": "5-(3-BENZYLOXYPHENYL)-1-ISOPROPYLIMIDAZOLE", "inchikey": "CJGBIZNIRTTYKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O/c1-15(2)21-14-20-12-19(21)17-9-6-10-18(11-17)22-13-16-7-4-3-5-8-16/h3-12,14-15H,13H2,1-2H3", "smiles": "CC(C)n1cncc1c2cccc(OCc3ccccc3)c2"}, {"compound_id": 3243938, "pref_name": "11-BROMOUNDECANOL", "inchikey": "XFGANBYCJWQYBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23BrO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2", "smiles": "OCCCCCCCCCCCBr"}, {"compound_id": 3236324, "pref_name": "3-(TRIDECYLOXY)PROPYLAMINE, BRANCHED AND LINEAR", "inchikey": "XXELRZPDKMOXBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35NO/c1-3-5-11-16(10-4-2)12-7-6-8-14-18-15-9-13-17/h16H,3-15,17H2,1-2H3", "smiles": "CCCCC(CCC)CCCCCOCCCN"}, {"compound_id": 3239565, "pref_name": "M-ANISOYL CHLORIDE", "inchikey": "RUQIUASLAXJZIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3", "smiles": "COc1cccc(c1)C(=O)Cl"}, {"compound_id": 3439292, "pref_name": "1-(2,3-DICHLOROPHENYL)-3-(2,4-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "GRBCMMFJWCSMEX-VQHVLOKHSA-N", "inchi": "InChI=1S/C17H14Cl2O3/c1-21-12-8-6-11(16(10-12)22-2)7-9-15(20)13-4-3-5-14(18)17(13)19/h3-10H,1-2H3/b9-7+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccc(Cl)c2Cl)c(OC)c1"}, {"compound_id": 3253567, "pref_name": "1,2,4-TRIFLUOROBENZENE", "inchikey": "PEBWOGPSYUIOBP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3F3/c7-4-1-2-5(8)6(9)3-4/h1-3H", "smiles": "FC1=CC=C(F)C(F)=C1"}, {"compound_id": 3431874, "pref_name": "N-(4-(4-AMINO-7-((1S,4S)-4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-2-FLUOROPHENYL)-5,7-DIMETHYLBENZO[D]OXAZOL-2-AMINE ", "inchikey": "HTKPXHSTHMGWJY-OYRHEFFESA-N", "inchi": "InChI=1S/C31H34BrFN8O/c1-18-13-23(32)28-26(14-18)38-31(42-28)37-25-8-3-19(15-24(25)33)22-16-41(30-27(22)29(34)35-17-36-30)21-6-4-20(5-7-21)40-11-9-39(2)10-12-40/h3,8,13-17,20-21H,4-7,9-12H2,1-2H3,(H,37,38)(H2,34,35,36)/t20-,21+", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3cc(c4ccc(Nc5oc6c(Br)cc(C)cc6n5)c(F)c4)c7c(N)ncnc37"}, {"compound_id": 3459421, "pref_name": "4-TERT-BUTYL-N'-(1-(4-NITROPHENYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBONYLOXY)BENZIMIDAMIDE", "inchikey": "ZFPUBCZRHOIAKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20F3N5O4/c1-21(2,3)14-6-4-13(5-7-14)19(26)28-34-20(31)17-12-27-29(18(17)22(23,24)25)15-8-10-16(11-9-15)30(32)33/h4-12H,1-3H3,(H2,26,28)", "smiles": "CC(C)(C)c1ccc(cc1)\\C(=N\\OC(=O)c2cnn(c3ccc(cc3)[N+](=O)[O-])c2C(F)(F)F)\\N"}, {"compound_id": 3248852, "pref_name": "BENZENE-1,3,5-TRICARBONITRILE", "inchikey": "SGLGUTWNGVJXPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3N3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H", "smiles": "N#Cc1cc(cc(c1)C#N)C#N"}, {"compound_id": 3244322, "pref_name": "2,4,5-T-BUTOTYL", "inchikey": "GLDWASBMYWLQGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17Cl3O4/c1-2-3-4-19-5-6-20-14(18)9-21-13-8-11(16)10(15)7-12(13)17/h7-8H,2-6,9H2,1H3", "smiles": "CCCCOCCOC(=O)COc1c(Cl)cc(Cl)c(Cl)c1"}, {"compound_id": 3215844, "pref_name": "2,4-DIMETHYLBENZYL ACETATE", "inchikey": "IRJIWPLWQGRUAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-8-4-5-11(9(2)6-8)7-13-10(3)12/h4-6H,7H2,1-3H3", "smiles": "CC(=O)OCc1ccc(C)cc1C"}, {"compound_id": 3214489, "pref_name": "LUP-20(29)-ENE-3,28-DIOL, DIACETATE, (3\u00df)-", "inchikey": "MIROITGPMGDCGI-UHFFFAOYSA-N", "inchi": "InChI=1/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3", "smiles": "O=C(OCC12CCC(C(=C)C)C2C3CCC4C5(C)CCC(OC(=O)C)C(C)(C)C5CCC4(C)C3(C)CC1)C"}, {"compound_id": 3456732, "pref_name": "(S)-6-ETHOXY-2,3-DIMETHOXYPHENANTHRO[9,10-B]-INDOLIZIDINE", "inchikey": "KOPYHSCOVDZYAS-HNNXBMFYSA-N", "inchi": "InChI=1S/C24H27NO3/c1-4-28-16-7-8-17-19(11-16)21-13-24(27-3)23(26-2)12-20(21)18-10-15-6-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m0/s1", "smiles": "CCOc1ccc2c3CN4CCC[C@H]4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3260894, "pref_name": "DESMETHYL DIPHENAMID", "inchikey": "DIZKGJLRHOCMTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO/c1-16-15(17)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3,(H,16,17)", "smiles": "CNC(=O)C(c1ccccc1)c2ccccc2"}, {"compound_id": 3218771, "pref_name": "RIOPROSTIL", "inchikey": "SPOAFZKFCYREMW-FWYLUGOYSA-N", "inchi": "InChI=1S/C21H38O4/c1-3-4-13-21(2,25)14-10-12-18-17(19(23)16-20(18)24)11-8-6-5-7-9-15-22/h10,12,17-18,20,22,24-25H,3-9,11,13-16H2,1-2H3/b12-10+/t17-,18-,20-,21?/m1/s1", "smiles": "CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO"}, {"compound_id": 3459996, "pref_name": "(2Z,4Z)-10-METHYL-N-(2-MORPHOLINOETHYL)-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "LXBIAWRYHZNSRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5OS/c1-13-3-2-4-14-11-15-12-20-22-18(25-17(15)21-16(13)14)19-5-6-23-7-9-24-10-8-23/h2-4,11-12H,5-10H2,1H3,(H,19,22)", "smiles": "Cc1cccc2cc3C=NN=C(NCCN4CCOCC4)Sc3nc12"}, {"compound_id": 3441940, "pref_name": "N'-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYL-N-(P-TOLYLOXYTHIO)BENZOHYDRAZIDE", "inchikey": "SBKQZQIUHLTVHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34N2O3S/c1-8-23-11-13-24(14-12-23)27(32)30(29(5,6)7)31(35-34-26-15-9-20(2)10-16-26)28(33)25-18-21(3)17-22(4)19-25/h9-19H,8H2,1-7H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2ccc(C)cc2)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3457882, "pref_name": "N,N'-(2,2'-(2,2'-(BIPHENYL-2,2'-DIYLBIS(OXY))BIS(ETHANE-2,1-DIYL))BIS(SULFANEDIYL)BIS(ETHANE-2,1-DIYL))DIFURAN-2-CARBOXAMIDE", "inchikey": "RDWOFVJZQVEWJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H36N2O4S4/c35-31(23-25-7-5-17-41-25)33-13-19-39-21-15-37-29-11-3-1-9-27(29)28-10-2-4-12-30(28)38-16-22-40-20-14-34-32(36)24-26-8-6-18-42-26/h1-12,17-18H,13-16,19-24H2,(H,33,35)(H,34,36)", "smiles": "O=C(Cc1cccs1)NCCSCCOc2ccccc2c3ccccc3OCCSCCNC(=O)Cc4cccs4"}, {"compound_id": 3429183, "pref_name": "SENECIONINE", "inchikey": "HKODIGSRFALUTA-JTLQZVBZSA-N", "inchi": "InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1", "smiles": "C\\C=C/1\\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23"}, {"compound_id": 3243057, "pref_name": "4-CHLORO-2-PHENOXYBENZOTHIAZOLE", "inchikey": "NKVPWNHIBCRAPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClNOS/c14-10-7-4-8-11-12(10)15-13(17-11)16-9-5-2-1-3-6-9/h1-8H", "smiles": "Clc1cccc2c1nc(Oc1ccccc1)s2"}, {"compound_id": 3451995, "pref_name": "4-(5-METHYL-2-PHENYL-1H-INDOL-3-YL)-6-PHENYL-1HPYRAZOLO[3,4-B]PYRIDIN-3-AMINE", "inchikey": "HIZZDHRHMJQFCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21N5/c1-16-12-13-21-19(14-16)23(25(29-21)18-10-6-3-7-11-18)20-15-22(17-8-4-2-5-9-17)30-27-24(20)26(28)31-32-27/h2-15,29H,1H3,(H3,28,30,31,32)", "smiles": "Cc1ccc2[nH]c(c3ccccc3)c(c4cc(nc5[nH]nc(N)c45)c6ccccc6)c2c1"}, {"compound_id": 3430155, "pref_name": "2-(2-(2-BROMOPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "BZNOPDGZNHRAAS-QOCHGBHMSA-N", "inchi": "InChI=1S/C19H18BrN3O2S/c1-23-14(11-18(24)21-13-7-9-15(25-2)10-8-13)12-26-19(23)22-17-6-4-3-5-16(17)20/h3-10,12H,11H2,1-2H3,(H,21,24)/b22-19-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3ccccc3Br)\\N2C)cc1"}, {"compound_id": 3224375, "pref_name": "2-[4-(TERT-BUTYL)-2-CYCLOPENTYLPHENOXY]-1-METHYLETHYL [4-CHLORO-3-[[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]CARBAMATE", "inchikey": "KSNIHZDEEVGMEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C34H36Cl4N4O4/c1-19(18-45-29-12-9-21(34(2,3)4)13-24(29)20-7-5-6-8-20)46-33(44)39-23-10-11-25(36)28(16-23)40-30-17-31(43)42(41-30)32-26(37)14-22(35)15-27(32)38/h9-16,19-20H,5-8,17-18H2,1-4H3,(H,39,44)(H,40,41)", "smiles": "O=C(OC(C)COC1=CC=C(C=C1C2CCCC2)C(C)(C)C)NC3=CC=C(Cl)C(=C3)NC4=NN(C(=O)C4)C=5C(Cl)=CC(Cl)=CC5Cl"}, {"compound_id": 3428949, "pref_name": "DIETHYL 3,6-DIOXOCYCLOHEXA-1,4-DIENE-1,4-DIYLDICARBAMATE ", "inchikey": "VCAMUCLZQNRATM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O6/c1-3-19-11(17)13-7-5-10(16)8(6-9(7)15)14-12(18)20-4-2/h5-6H,3-4H2,1-2H3,(H,13,17)(H,14,18)", "smiles": "CCOC(=O)NC1=CC(=O)C(=CC1=O)NC(=O)OCC"}, {"compound_id": 3233970, "pref_name": "DIMETHYL 2,2-DIMETHYLGLUTARATE", "inchikey": "FNUCRTXRRVUFJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-9(2,8(11)13-4)6-5-7(10)12-3/h5-6H2,1-4H3", "smiles": "COC(=O)CCC(C)(C)C(=O)OC"}, {"compound_id": 3197955, "pref_name": "2-AMINO-2',5-DICHLOROBENZOPHENONE OXIME", "inchikey": "AQAJGYDOHHVGRB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10Cl2N2O/c14-8-5-6-11(15)10(7-8)13(17-18)9-3-1-2-4-12(9)16/h1-7,18H,16H2", "smiles": "ClC1=CC=C(Cl)C(=C1)C(=NO)C=2C=CC=CC2N"}, {"compound_id": 3236321, "pref_name": "PENTADECANE", "inchikey": "YCOZIPAWZNQLMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCCC"}, {"compound_id": 2126416, "pref_name": "DELGOCITINIB", "inchikey": "LOWWYYZBZNSPDT-ZBEGNZNMSA-N", "inchi": "InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1", "smiles": "C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2"}, {"compound_id": 3253169, "pref_name": "1-PIPERAZINEETHANAMINE, N,N,4-TRIMETHYL-", "inchikey": "XFLSMWXCZBIXLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N3/c1-10(2)4-7-12-8-5-11(3)6-9-12/h4-9H2,1-3H3", "smiles": "CN(C)CCN1CCN(C)CC1"}, {"compound_id": 3228173, "pref_name": "M-3", "inchikey": "RXMRJLACDJCPSK-CXLZCUPKSA-N", "inchi": "InChI=1S/C24H34O5/c1-13-10-17-18-7-9-24(14(2)25,29-15(3)26)22(18,4)8-6-19(17)23(5)20(13)11-16(27)12-21(23)28/h11,13,17-19,21,28H,6-10,12H2,1-5H3/t13-,17-,18-,19-,21?,22-,23+,24-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@](C(=O)C)([C@@]3(C)CC[C@@H]2[C@]2(C)C1=CC(=O)CC2O)OC(=O)C"}, {"compound_id": 3212663, "pref_name": "BENZYL 2,2,2-TRICHLOROACETIMIDATE", "inchikey": "HUZCTWYDQIQZPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5,13H,6H2", "smiles": "ClC(Cl)(Cl)C(=N)OCc1ccccc1"}, {"compound_id": 3206765, "pref_name": "BUCLOXIC ACID", "inchikey": "IJTPQQVCKPZIMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClO3/c17-14-10-12(15(18)8-9-16(19)20)6-7-13(14)11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,19,20)", "smiles": "[O-]C(=O)CCC(=O)c1ccc(C2CCCCC2)c(Cl)c1.[O-]C(=O)CCC(=O)c1ccc(C2CCCCC2)c(Cl)c1"}, {"compound_id": 3245864, "pref_name": "CP_125_611", "inchikey": "IZRHKURJIQCXMT-AEFFLSMTSA-N", "inchi": "InChI=1S/C19H21F3N2O2/c20-19(21,22)26-15-8-9-17(25)14(11-15)12-24-16-7-4-10-23-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18,23-25H,4,7,10,12H2/t16-,18+/m1/s1", "smiles": "c1ccc(cc1)[C@H]1[C@@H](CCCN1)NCc1cc(ccc1O)OC(F)(F)F"}, {"compound_id": 2320081, "pref_name": "ISPRONICLINE", "inchikey": "RPCVIAXDAUMJJP-PZBABLGHSA-N", "inchi": "InChI=1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/b7-5+/t12-/m0/s1", "smiles": "CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1"}, {"compound_id": 3441860, "pref_name": "6-HEXYL-4-METHYL-2H-PYRAN-2-ONE", "inchikey": "SBXDFLJHTJDVBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-3-4-5-6-7-11-8-10(2)9-12(13)14-11/h8-9H,3-7H2,1-2H3", "smiles": "CCCCCCC1=CC(=CC(=O)O1)C"}, {"compound_id": 3229819, "pref_name": "5'-DEOXY-5'-IODOADENOSINE", "inchikey": "FUWWLIOFNXNKQR-KQYNXXCUSA-N", "inchi": "InChI=1/C10H12IN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)", "smiles": "ICC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O"}, {"compound_id": 3253882, "pref_name": "1,2-EPOXYOCTADECANE", "inchikey": "QBJWYMFTMJFGOL-UHFFFAOYNA-N", "inchi": "InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19-18/h18H,2-17H2,1H3/t18-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCC1CO1"}, {"compound_id": 3447829, "pref_name": "DESACETYLSALANNOBUTYROLACTONE", "inchikey": "YTYFSVHHGCVJPM-XTQLVLHZSA-N", "inchi": "InChI=1S/C32H42O9/c1-8-15(2)28(35)41-22-13-21(33)30(4)14-39-25-26(30)31(22,5)20(12-23(34)37-7)32(6)24-16(3)18(11-19(24)40-27(25)32)17-9-10-38-29(17)36/h8-9,18-22,25-27,33H,10-14H2,1-7H3/b15-8+/t18-,19-,20-,21-,22+,25-,26+,27-,30-,31+,32-/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@@]2(C)[C@H](C[C@@H](O)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@H](C(=C5[C@@]14C)C)C6=CCOC6=O)[C@H]23)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3231127, "pref_name": "BENZO[A]NAPHTH[2,3-H]ACRIDINE-5,8,13(14H)-TRIONE", "inchikey": "UYDYTUHDRBBLFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H13NO3/c27-23-15-7-3-4-8-16(15)24(28)21-17(23)10-11-18-22(21)26-19-12-9-13-5-1-2-6-14(13)20(19)25(18)29/h1-12H,(H,26,29)", "smiles": "O=C1c2c(cccc2)C(=O)c2c1ccc1c2[nH]c2c(c1=O)c1ccccc1cc2"}, {"compound_id": 3246627, "pref_name": "KAEMPFERITRIN", "inchikey": "PUPKKEQDLNREIM-YMCFDUETSA-N", "inchi": "InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9?,10?,17-,18-,20-,21?,22?,23-,26-,27-/m0/s1", "smiles": "CC1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4OC(C)[C@H](O)C(O)[C@@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)[C@@H](O)[C@H]1O"}, {"compound_id": 3447702, "pref_name": "ETHYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-4-FLUOROBENZOATE", "inchikey": "ROZGXDONSSDLGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClFNO4/c1-2-24-17(23)11-7-14(13(19)8-12(11)18)20-15(21)9-5-3-4-6-10(9)16(20)22/h7-8H,2-6H2,1H3", "smiles": "CCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl"}, {"compound_id": 3432596, "pref_name": "(1R)-TRANS-TETRAMETHRIN", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "inchi": "InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14-,15+/m1/s1", "smiles": "CC(=C[C@@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C)C"}, {"compound_id": 2322310, "pref_name": "L-778123", "inchikey": "YNBSQYGTJLIPJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClN5O.ClH/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18;/h1-7,10,12,16H,8-9,13-15H2;1H", "smiles": "Cl.N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1"}, {"compound_id": 3225091, "pref_name": "[4-(1-METHYLPYRIDO[3,4-B]INDOL-9-YL)ANILINO] ACETATE", "inchikey": "ZHWHGQUDSADOPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O2/c1-13-20-18(11-12-21-13)17-5-3-4-6-19(17)23(20)16-9-7-15(8-10-16)22-25-14(2)24/h3-12,22H,1-2H3", "smiles": "Cc1c2c(ccn1)c1ccccc1n2c1ccc(cc1)NOC(=O)C"}, {"compound_id": 3207006, "pref_name": "3-(TERT-BUTYL)-1-METHYLNAPHTHALENE", "inchikey": "IRMNGEAZYAGNMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-11-9-13(15(2,3)4)10-12-7-5-6-8-14(11)12/h5-10H,1-4H3", "smiles": "Cc1c2ccccc2cc(c1)C(C)(C)C"}, {"compound_id": 3244798, "pref_name": "POLYMYXIN", "inchikey": "WGRSQPZAOZIPGC-VVYZPAMCSA-N", "inchi": "InChI=1S/C48H82N16O14/c1-24(2)22-34-44(73)57-28(10-16-49)38(67)56-31(13-19-52)42(71)63-36(25(3)65)46(75)54-21-15-33(41(70)55-29(11-17-50)40(69)61-35(45(74)60-34)23-27-8-6-5-7-9-27)58-39(68)30(12-18-51)59-47(76)37(26(4)66)64-43(72)32(14-20-53)62-48(77)78/h5-9,24-26,28-37,62,65-66H,10-23,49-53H2,1-4H3,(H,54,75)(H,55,70)(H,56,67)(H,57,73)(H,58,68)(H,59,76)(H,60,74)(H,61,69)(H,63,71)(H,64,72)(H,77,78)/t25-,26-,28+,29+,30+,31+,32+,33+,34+,35-,36+,37+/m1/s1", "smiles": "CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(O)=O)[C@@H](C)O"}, {"compound_id": 3440158, "pref_name": "3-(PHENYL)-5-(4-METHOXYPHENYL)AMINO-6-(4-METHOXYPHENYL)THIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "ORRCYCOAPDPDKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4O3S2/c1-31-19-12-8-16(9-13-19)26-24-27-22-21(34-25(33)28(22)17-6-4-3-5-7-17)23(30)29(24)18-10-14-20(32-2)15-11-18/h3-15H,1-2H3,(H,26,27)", "smiles": "COc1ccc(NC2=NC3=C(SC(=S)N3c4ccccc4)C(=O)N2c5ccc(OC)cc5)cc1"}, {"compound_id": 3453428, "pref_name": "4-ALLYL-2-METHOXYPHENYL 3-(2,4-DICHLOROPHENYL)ACRYLATE", "inchikey": "JYAWMXFJEISIJE-JXMROGBWSA-N", "inchi": "InChI=1S/C19H16Cl2O3/c1-3-4-13-5-9-17(18(11-13)23-2)24-19(22)10-7-14-6-8-15(20)12-16(14)21/h3,5-12H,1,4H2,2H3/b10-7+", "smiles": "COc1cc(CC=C)ccc1OC(=O)\\C=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3428934, "pref_name": "N-((1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-6-BUTYL-2-OXO-1,2-DIHYDROPYRIDIN-3-YL)METHYL)-N-BENZYLMETHANESULFONAMIDE ", "inchikey": "MRYVHWAJFPNLCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H34N6O3S/c1-3-4-12-28-20-19-27(23-37(42(2,40)41)21-24-10-6-5-7-11-24)32(39)38(28)22-25-15-17-26(18-16-25)29-13-8-9-14-30(29)31-33-35-36-34-31/h5-11,13-20H,3-4,12,21-23H2,1-2H3,(H,33,34,35,36)", "smiles": "CCCCC1=CC=C(CN(Cc2ccccc2)S(=O)(=O)C)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3226786, "pref_name": "THENYLDIAMINE", "inchikey": "RCGYDFVCAAKKNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3", "smiles": "CN(C)CCN(Cc1ccsc1)c1ccccn1"}, {"compound_id": 3225090, "pref_name": "BENZENE, (2-CHLOROETHYL)-", "inchikey": "MNNZINNZIQVULG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Cl/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "ClCCc1ccccc1"}, {"compound_id": 3199060, "pref_name": "PYRAZINE, 2-METHOXY-3-(1-METHYLETHYL)-", "inchikey": "NTOPKICPEQUPPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3", "smiles": "COc1nccnc1C(C)C"}, {"compound_id": 2126724, "pref_name": "FIPAMEZOLE", "inchikey": "KXSUAWAUCNFBQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15FN2/c1-2-14(13-8-16-9-17-13)6-10-3-4-12(15)5-11(10)7-14/h3-5,8-9H,2,6-7H2,1H3,(H,16,17)", "smiles": "CCC1(c2c[nH]cn2)Cc2ccc(F)cc2C1"}, {"compound_id": 3460266, "pref_name": "1-BENZYL-4-(2-(TRIFLUOROMETHYL)-1H-BENZO[D]IMIDAZOL-4-YL)PYRAZINE-1,4-DIIUM", "inchikey": "ZVPRVTLQVCJGOP-UHFFFAOYSA-O", "inchi": "InChI=1S/C19H14F3N4/c20-19(21,22)18-23-15-7-4-8-16(17(15)24-18)26-11-9-25(10-12-26)13-14-5-2-1-3-6-14/h1-12H,13H2/q+1/p+1", "smiles": "FC(F)(F)c1nc2c(cccc2[nH]1)[n+]3cc[n+](Cc4ccccc4)cc3"}, {"compound_id": 3257518, "pref_name": "4,8-DIOXAUNDECANE-1,11-DIOL", "inchikey": "SZXVPIADNSVGTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h10-11H,1-9H2", "smiles": "OCCCOCCCOCCCO"}, {"compound_id": 3252508, "pref_name": "TEREPHTHALIC ACID", "inchikey": "KKEYFWRCBNTPAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)", "smiles": "OC(=O)c1ccc(cc1)C(O)=O"}, {"compound_id": 3438903, "pref_name": "2-(2-BROMO-PHENYL)-3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-5-(4-PYRIDIN-2-YL-PIPERAZIN-1-YLMETHYL)-THIAZOLIDIN-4-ONE", "inchikey": "IZLDOWNQXOSBQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H38BrN9O4S/c1-25-22-35(51)54-32-23-28(15-16-29(25)32)53-40-45-38(44-39(46-40)47(2)3)43-26-11-13-27(14-12-26)50-36(52)33(55-37(50)30-8-4-5-9-31(30)41)24-48-18-20-49(21-19-48)34-10-6-7-17-42-34/h4-17,22-23,33,37H,18-21,24H2,1-3H3,(H,43,44,45,46)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SC(CN4CCN(CC4)c5ccccn5)C3=O)c6ccccc6Br)nc(Oc7ccc8C(=CC(=O)Oc8c7)C)n1"}, {"compound_id": 3214888, "pref_name": "5-AMINOPENTAN-1-OL", "inchikey": "LQGKDMHENBFVRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2", "smiles": "[NH3+]CCCCCO"}, {"compound_id": 3205725, "pref_name": "4-AMINO-N-(2-(DIETHYLAMINO)ETHYL)-2-METHOXYBENZAMIDE", "inchikey": "AQOCQFLDHPSJLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N3O2/c1-4-17(5-2)9-8-16-14(18)12-7-6-11(15)10-13(12)19-3/h6-7,10H,4-5,8-9,15H2,1-3H3,(H,16,18)", "smiles": "CCN(CC)CCNC(=O)c1ccc(N)cc1OC"}, {"compound_id": 3443018, "pref_name": "4'-((1,7'-DIMETHYL-2'-PROPYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)METHYL)BIPHENYL-2,4-DICARBOXYLIC ACID", "inchikey": "FXAQPYPJFQRSMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H30N4O4/c1-4-7-30-36-31-20(2)16-24(32-35-27-8-5-6-9-28(27)37(32)3)18-29(31)38(30)19-21-10-12-22(13-11-21)25-15-14-23(33(39)40)17-26(25)34(41)42/h5-6,8-18H,4,7,19H2,1-3H3,(H,39,40)(H,41,42)", "smiles": "CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccc(cc4C(=O)O)C(=O)O)c5nc6ccccc6n5C"}, {"compound_id": 3223246, "pref_name": "2-AMINO-5-NITROBENZONITRILE", "inchikey": "MGCGMYPNXAFGFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,9H2", "smiles": "Nc1c(cc(cc1)[N+](=O)[O-])C#N"}, {"compound_id": 3237037, "pref_name": "(2S,3R,E)-2-AMINOHEPTADEC-4-ENE-1,3-DIOL", "inchikey": "RBEJCQPPFCKTRZ-LHMZYYNSSA-N", "smiles": "CCCCCCCCCCCCC=CC(C(CO)N)O"}, {"compound_id": 3203274, "pref_name": "ACETIC ACID, PHENOXY-, 2-[(2-CYANOETHYL)[4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]ETHYL ESTER", "inchikey": "VIRORHJDLRRCJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N5O5/c26-15-4-16-29(17-18-34-25(31)19-35-24-5-2-1-3-6-24)22-11-7-20(8-12-22)27-28-21-9-13-23(14-10-21)30(32)33/h1-3,5-14H,4,16-19H2/b28-27+", "smiles": "[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(cc1)N(CCOC(=O)COc1ccccc1)CCC#N"}, {"compound_id": 3260875, "pref_name": "METOPROLOL-DERIVATIVE, (2RS)-1-ETHYLAMINO-3-[4-(2-METHOXYETHYL)-PHENOXY]PROPAN-2-OL", "inchikey": "HYRRKPFGZHWUPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3", "smiles": "CCNCC(O)COc1ccc(CCOC)cc1"}, {"compound_id": 3241813, "pref_name": "2-ETHYLOCTADECANOIC ACID", "inchikey": "OHIOERKSFVRABL-UHFFFAOYSA-N", "inchi": "InChI=1/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)22/h19H,3-18H2,1-2H3,(H,21,22)", "smiles": "O=C(O)C(CC)CCCCCCCCCCCCCCCC"}, {"compound_id": 3249057, "pref_name": "4-ACETYL-2,5-DIMETHYLFURAN-3(2H)-ONE", "inchikey": "PAQLUNHARDKSPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-4(9)7-5(2)11-6(3)8(7)10/h6H,1-3H3", "smiles": "CC1C(=O)C(=C(O1)C)C(=O)C"}, {"compound_id": 3432402, "pref_name": "N-(1-BENZYLPIPERIDIN-4-YL)-3,4-DIHYDRO-2H-BENZO[B][1,4]DIOXEPINE-7-CARBOXAMIDE ", "inchikey": "XAXBNVQUVQYEMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O3/c25-22(18-7-8-20-21(15-18)27-14-4-13-26-20)23-19-9-11-24(12-10-19)16-17-5-2-1-3-6-17/h1-3,5-8,15,19H,4,9-14,16H2,(H,23,25)", "smiles": "O=C(NC1CCN(Cc2ccccc2)CC1)c3ccc4OCCCOc4c3"}, {"compound_id": 3437509, "pref_name": "(E)-2-(N-(2-(3-AMINO-3-OXOPROP-1-ENYL)PHENYL)-2-OXOPROPANAMIDO)BENZOIC ACID", "inchikey": "FUENBKOULKYZGM-ZHACJKMWSA-N", "inchi": "InChI=1S/C19H16N2O5/c1-12(22)18(24)21(16-9-5-3-7-14(16)19(25)26)15-8-4-2-6-13(15)10-11-17(20)23/h2-11H,1H3,(H2,20,23)(H,25,26)/b11-10+", "smiles": "CC(=O)C(=O)N(c1ccccc1\\C=C\\C(=O)N)c2ccccc2C(=O)O"}, {"compound_id": 3226604, "pref_name": "(24S)-ERGOSTA-5,22(E)-DIEN-3BETA-OL", "inchikey": "OILXMJHPFNGGTO-DKLPAJGLSA-N", "inchi": "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20-,22?,23+,24-,25+,26+,27+,28-/m1/s1", "smiles": "CC(C)C(C)C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3454418, "pref_name": "2-CYANO-N-(1-(2,4-DICHLOROPHENYL)ETHYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "YEJGPFZQLRMXOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl"}, {"compound_id": 3427923, "pref_name": "DEHYDROIMIDACLOPRID", "inchikey": "TYLCDJYHUVCRBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13)", "smiles": "[O-][N+](=O)Nc1nccn1Cc2ccc(Cl)nc2"}, {"compound_id": 3436280, "pref_name": "4-FURAN-2-YLMETHYL-2-(3-MORPHOLIN-4-YLPROPYL)-6-PHENYL-2H-PYRIDAZIN-3-ONE", "inchikey": "FZOLLPKCFFZAIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O3/c26-22-19(16-20-8-4-13-28-20)17-21(18-6-2-1-3-7-18)23-25(22)10-5-9-24-11-14-27-15-12-24/h1-4,6-8,13,17H,5,9-12,14-16H2", "smiles": "O=C1N(CCCN2CCOCC2)N=C(C=C1Cc3occc3)c4ccccc4"}, {"compound_id": 3440281, "pref_name": "METHOXYIMINO-[2-(4-OXO-4H-THIOCHROMEN-2-YLSULFANYL-METHYL)-PHENYL]ACETIC ACID METHYL ESTER", "inchikey": "KZLXPIKMCDCMKF-XUTLUUPISA-N", "inchi": "InChI=1S/C20H17NO4S2/c1-24-20(23)19(21-25-2)14-8-4-3-7-13(14)12-26-18-11-16(22)15-9-5-6-10-17(15)27-18/h3-11H,12H2,1-2H3/b21-19+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CSC2=CC(=O)c3ccccc3S2"}, {"compound_id": 3216366, "pref_name": "3,7-DIHYDRO-3,7-DIMETHYL-1-(5-OXOHEXYL)-1H-PURINE-2,6-DIONE (PENTOXIFYLLINE)", "inchikey": "BYPFEZZEUUWMEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3", "smiles": "CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O"}, {"compound_id": 3218709, "pref_name": "TETRASODIUM 4,4'-BIS[[4-(2-BENZOTHIAZOLYL-6-METHYL)SULPHONATOPHENYL]AZOXY]STILBENE-2,2'-DISULPHONATE", "inchikey": "MZIAYJWJGNANGT-VAWYXSNFSA-P", "inchi": "InChI=1S/C42H30N6O14S6/c1-23-17-27(41-43-31-7-3-5-9-33(31)63-41)19-37(67(57,58)59)39(23)45-47(49)29-15-13-25(35(21-29)65(51,52)53)11-12-26-14-16-30(22-36(26)66(54,55)56)48(50)46-40-24(2)18-28(20-38(40)68(60,61)62)42-44-32-8-4-6-10-34(32)64-42/h3-22H,1-2H3,(H4-2,45,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/p+2/b12-11+", "smiles": "[Na+].[Na+].[Na+].[Na+].Cc1cc(cc(c1[N-][N+](=O)c2ccc(C=Cc3ccc(cc3[S]([O-])(=O)=O)[N+](=O)[N-]c4c(C)cc(cc4[S]([O-])(=O)=O)c5sc6ccccc6n5)c(c2)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c7sc8ccccc8n7"}, {"compound_id": 3237718, "pref_name": "7-METHOXY-5,7-DIMETHYLOCT-2-EN-1-OL", "inchikey": "LLIKEAZZEOIJPW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-10(7-5-6-8-12)9-11(2,3)13-4/h5-6,10,12H,7-9H2,1-4H3", "smiles": "OCC=CCC(C)CC(OC)(C)C"}, {"compound_id": 3206878, "pref_name": "DAMASCENONE", "inchikey": "POIARNZEYGURDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3", "smiles": "CC=CC(=O)C1=C(C)C=CCC1(C)C"}, {"compound_id": 3211303, "pref_name": "ETHYL GLYCINATE HYDROCHLORIDE", "inchikey": "TXTWXQXDMWILOF-UHFFFAOYSA-N", "smiles": "[Cl-].CCOC(=O)C[NH3+]"}, {"compound_id": 3446873, "pref_name": "3-ALLYLTHIO-4 PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "BIQTWHOGHQMTHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3S/c1-2-8-15-11-13-12-9-14(11)10-6-4-3-5-7-10/h2-7,9H,1,8H2", "smiles": "C=CCSc1nncn1c2ccccc2"}, {"compound_id": 2318604, "pref_name": "SIMENEPAG ISOPROPYL", "inchikey": "MSIIJNOQQWRTFC-GGAORHGYSA-N", "inchi": "InChI=1S/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3/t21-,23+/m1/s1", "smiles": "CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)OC(C)C)s2)cc1"}, {"compound_id": 3436385, "pref_name": "1-(4-CHLOROPHENYL)-4-PHENYL-[1,2,4]TRIAZOLO[4,3-A]QUINAZOLIN-5(4H)-ONE", "inchikey": "WRXIYBPNMRJWAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13ClN4O/c22-15-12-10-14(11-13-15)19-23-24-21-25(16-6-2-1-3-7-16)20(27)17-8-4-5-9-18(17)26(19)21/h1-13H", "smiles": "Clc1ccc(cc1)c2nnc3N(C(=O)c4ccccc4n23)c5ccccc5"}, {"compound_id": 3443758, "pref_name": "(+)-(S)-1-(2-(2,3-DICHLOROPHENOXY)-1-PHENYLETHYL)-4-METHYLPIPERAZINE OXALATE", "inchikey": "WLPOPQWAXLIJCV-UNTBIKODSA-N", "inchi": "InChI=1S/C19H22Cl2N2O.C2H2O4/c1-22-10-12-23(13-11-22)17(15-6-3-2-4-7-15)14-24-18-9-5-8-16(20)19(18)21;3-1(4)2(5)6/h2-9,17H,10-14H2,1H3;(H,3,4)(H,5,6)/t17-;/m1./s1", "smiles": "CN1CCN(CC1)[C@H](COc2cccc(Cl)c2Cl)c3ccccc3.OC(=O)C(=O)O"}, {"compound_id": 3204110, "pref_name": "9H-FLUOREN-9-YLLITHIUM", "inchikey": "AMYVJTAMFWGYHI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9.Li/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;/h1-9H;/rC13H9Li/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H", "smiles": "[Li]C1c2ccccc2c3ccccc13"}, {"compound_id": 3446754, "pref_name": "(2S,2'S,5S,5'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-(4-METHOXYPHENYL)-5-METHYLTHIAZOLIDIN-4-ONE)", "inchikey": "NZXKMBYOABFFEY-ZRERGLNCSA-N", "inchi": "InChI=1S/C36H36N2O4S2/c1-23-33(39)37(35(43-23)27-11-19-31(41-3)20-12-27)29-15-7-25(8-16-29)5-6-26-9-17-30(18-10-26)38-34(40)24(2)44-36(38)28-13-21-32(42-4)22-14-28/h7-24,35-36H,5-6H2,1-4H3/t23-,24-,35-,36-/m0/s1", "smiles": "COc1ccc(cc1)[C@@H]2S[C@@H](C)C(=O)N2c3ccc(CCc4ccc(cc4)N5[C@@H](S[C@@H](C)C5=O)c6ccc(OC)cc6)cc3"}, {"compound_id": 3196292, "pref_name": "TIENOXOLOL", "inchikey": "PHMRLCQEIQGCHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O5S/c1-5-27-20(26)16-11-14(23-19(25)18-7-6-10-29-18)8-9-17(16)28-13-15(24)12-22-21(2,3)4/h6-11,15,22,24H,5,12-13H2,1-4H3,(H,23,25)", "smiles": "CCOC(=O)c1cc(NC(=O)c2sccc2)ccc1OCC(O)CNC(C)(C)C"}, {"compound_id": 3237643, "pref_name": "2-METHYL-N-[2-(2-OXOIMIDAZOLIDIN-1-YL)ETHYL]PROP-2-ENAMIDE", "inchikey": "ZHNZXPCKMAJBQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3O2/c1-7(2)8(13)10-3-5-12-6-4-11-9(12)14/h1,3-6H2,2H3,(H,10,13)(H,11,14)", "smiles": "CC(=C)C(=O)NCCN1CCNC1=O"}, {"compound_id": 3193588, "pref_name": "3-CYANO-7-ETHOXYCOUMARIN", "inchikey": "YAFGHMIAFYQSCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO3/c1-2-15-10-4-3-8-5-9(7-13)12(14)16-11(8)6-10/h3-6H,2H2,1H3", "smiles": "CCOc1ccc2cc(C#N)c(=O)oc2c1"}, {"compound_id": 3223448, "pref_name": "3-FLUOROPROPIONIC ACID", "inchikey": "RPFXMKLCYJSYDE-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5FO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)", "smiles": "O=C(O)CCF"}, {"compound_id": 3447784, "pref_name": "3-(2-CHLORO-5-THIAZOLYLMETHYL)-2-CYANOIMINOTHIAZOLIDINE", "inchikey": "RUXHRNZZERQELK-WQLSENKSSA-N", "inchi": "InChI=1S/C8H7ClN4S2/c9-7-11-3-6(15-7)4-13-1-2-14-8(13)12-5-10/h3H,1-2,4H2/b12-8-", "smiles": "Clc1ncc(CN2CCS/C/2=N\\C#N)s1"}, {"compound_id": 3230902, "pref_name": "5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBODITHIOIC ACID", "inchikey": "FNKXLEZIGQBFIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2S2/c1-7-9(11(14)15)13-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15)", "smiles": "Cc1c(nc([nH]1)c1ccccc1)C(=S)S"}, {"compound_id": 3215909, "pref_name": "LANOSTEROL", "inchikey": "CAHGCLMLTWQZNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3", "smiles": "CC(CCC=C(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3"}, {"compound_id": 3262238, "pref_name": "C13 ALCOHOL, 3 EO, 2 PO", "inchikey": "SUTDKBXRWIYLIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52O6/c1-4-5-6-7-8-9-10-11-12-13-14-16-29-22-24(2)31-23-25(3)30-21-20-28-19-18-27-17-15-26/h24-26H,4-23H2,1-3H3", "smiles": "CCCCCCCCCCCCCOCC(OCC(OCCOCCOCCO)C)C"}, {"compound_id": 3255621, "pref_name": "P-ETHYLPHENYL ACETATE", "inchikey": "ANMYMLIUCWWISO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h4-7H,3H2,1-2H3", "smiles": "O=C(OC1=CC=C(C=C1)CC)C"}, {"compound_id": 3220488, "pref_name": "2-[2,2-BIS(2-PROP-2-ENOYLOXYETHOXYMETHYL)BUTOXY]ETHYL 3-(DIBUTYLAMINO)PROPANOATE", "inchikey": "WWJHAKKEEILBDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H51NO9/c1-6-11-14-30(15-12-7-2)16-13-28(33)39-22-19-36-25-29(10-5,23-34-17-20-37-26(31)8-3)24-35-18-21-38-27(32)9-4/h8-9H,3-4,6-7,10-25H2,1-2,5H3", "smiles": "CCCCN(CCCC)CCC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C"}, {"compound_id": 3212439, "pref_name": "9,10-ANTHRACENEDIONE, 2-(3-METHYLBUTYL)-", "inchikey": "CQYMOXYSVSNADQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O2/c1-12(2)7-8-13-9-10-16-17(11-13)19(21)15-6-4-3-5-14(15)18(16)20/h3-6,9-12H,7-8H2,1-2H3", "smiles": "CC(C)CCc1cc2c(cc1)C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3427718, "pref_name": "5-BUTYL-2-METHYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "PZARVXWVGIUWJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N7O/c1-3-4-9-19-24-27(2)21(29)28(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)20-22-25-26-23-20/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,22,23,25,26)", "smiles": "CCCCC1=NN(C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3255572, "pref_name": "3-PYRIDINECARBONITRILE, 5-[(3,4-DICHLOROPHENYL)AZO]-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXO-1-(PHENYLAMINO)-", "inchikey": "HKZDIAUAQOHCQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl2N5O2/c1-11-14(10-22)18(27)26(25-12-5-3-2-4-6-12)19(28)17(11)24-23-13-7-8-15(20)16(21)9-13/h2-9,23,25H,1H3/b24-17+", "smiles": "CC1=C(C#N)C(=O)N(Nc2ccccc2)C(=O)/C/1=N/Nc1cc(Cl)c(Cl)cc1"}, {"compound_id": 3441994, "pref_name": "(E/Z)-N'-(((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYLENE)-4-NITROBENZOHYDRAZIDE", "inchikey": "ODPPKJNNCMLETC-MYRHLRDYSA-N", "inchi": "InChI=1S/C21H19N3O6/c1-21-9-2-3-14(17(21)20(26)30-18(21)15-8-10-29-12-15)11-22-23-19(25)13-4-6-16(7-5-13)24(27)28/h4-8,10-12,18H,2-3,9H2,1H3,(H,23,25)/b22-11+/t18-,21+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)\\C=N\\NC(=O)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 2322044, "pref_name": "ETHYLENEDIAMINE", "inchikey": "PIICEJLVQHRZGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8N2/c3-1-2-4/h1-4H2", "smiles": "NCCN"}, {"compound_id": 3434160, "pref_name": "BUTYL 7-AMINO-6-NITROPHENAZINE-1-CARBOXYLATE", "inchikey": "XRDWULVMRUSFQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O4/c1-2-3-9-25-17(22)10-5-4-6-12-14(10)19-13-8-7-11(18)16(21(23)24)15(13)20-12/h4-8H,2-3,9,18H2,1H3", "smiles": "CCCCOC(=O)c1cccc2nc3c(c(N)ccc3nc12)[N+](=O)[O-]"}, {"compound_id": 3223249, "pref_name": "1,2-ETHANEDIAMINE, N,N'-DIMETHYL-N-(PHENYLMETHYL)-", "inchikey": "PVFIKWLTVKSXED-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2/c1-12-8-9-13(2)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3", "smiles": "CNCCN(C)Cc1ccccc1"}, {"compound_id": 3203566, "pref_name": "CH 29717", "inchikey": "VUEGYUOUAAVYAS-JGGQBBKZSA-N", "inchi": "InChI=1S/C17H24N4O2S/c1-20(2)24(22,23)19-12-8-14-13-5-4-6-15-17(13)11(9-18-15)7-16(14)21(3)10-12/h4-6,9,12,14,16,18-19H,7-8,10H2,1-3H3/t12-,14+,16+/m0/s1", "smiles": "CN(C)[S](=O)(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1"}, {"compound_id": 3436748, "pref_name": "6-(3,4-DIMETHOXYPHENYL)-4-(1-METHYL-1H-PYRROL-2-YL)-2-OXO-1-(PHENYLSULFONYL)-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "NEUVFQVOHHDPPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N3O5S/c1-27-13-7-10-21(27)19-15-22(17-11-12-23(32-2)24(14-17)33-3)28(25(29)20(19)16-26)34(30,31)18-8-5-4-6-9-18/h4-15H,1-3H3", "smiles": "COc1ccc(cc1OC)C2=CC(=C(C#N)C(=O)N2S(=O)(=O)c3ccccc3)c4cccn4C"}, {"compound_id": 3260315, "pref_name": "BENZOIC ACID, 2,5-DIMETHYL-", "inchikey": "XZRHNAFEYMSXRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)", "smiles": "Cc1cc(C(=O)O)c(C)cc1"}, {"compound_id": 3430288, "pref_name": "SID103904342 ", "inchikey": "YEPNVBNYCRGZRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19FN6O/c1-12-3-8-16(22)17(9-12)26-21(29)25-14-6-4-13(5-7-14)15-10-24-11-18-19(15)20(23)27-28(18)2/h3-11H,1-2H3,(H2,23,27)(H2,25,26,29)", "smiles": "Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cncc4c3c(N)nn4C)c1"}, {"compound_id": 2323659, "pref_name": "FLUOXETINE HYDROCHLORIDE", "inchikey": "GIYXAJPCNFJEHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H", "smiles": "CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl"}, {"compound_id": 3224426, "pref_name": "4,4-DIMETHYL-1-PHENYL-3-PYRAZOLIDONE", "inchikey": "SJSJAWHHGDPBOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O/c1-11(2)8-13(12-10(11)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,14)", "smiles": "CC1(C)CN(NC1=O)c1ccccc1"}, {"compound_id": 3201309, "pref_name": "HOMOFENAZINE", "inchikey": "LOHNHQLZFYCAEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2", "smiles": "OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1"}, {"compound_id": 3451378, "pref_name": "4-O-META-ANISOYL-ALPHA-TETRALONE", "inchikey": "KRUDBHOKZNBBJK-KRWDZBQOSA-N", "inchi": "InChI=1S/C18H16O4/c1-21-13-6-4-5-12(11-13)18(20)22-17-10-9-16(19)14-7-2-3-8-15(14)17/h2-8,11,17H,9-10H2,1H3/t17-/m0/s1", "smiles": "COc1cccc(c1)C(=O)O[C@H]2CCC(=O)c3ccccc23"}, {"compound_id": 3434096, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-1-ETHYL-6-ISOPROPOXY-4-METHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "VQAPFDYWQUEKTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClN4O3/c1-5-21-15(25-11(2)3)8-12(4)16(22(23)24)17(21)20-10-13-6-7-14(18)19-9-13/h6-7,9,11-12,15,20H,5,8,10H2,1-4H3", "smiles": "CCN1C(CC(C)C(=C1NCc2ccc(Cl)nc2)[N+](=O)[O-])OC(C)C"}, {"compound_id": 3255500, "pref_name": "HALOXYFOP-P-METHYL", "inchikey": "MFSWTRQUCLNFOM-SECBINFHSA-N", "inchi": "COC(=O)[C@@H](C)OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1", "smiles": "COC(=O)[C@@H](C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1"}, {"compound_id": 3250698, "pref_name": "4-HYDROXY-1H-INDOLE-3-CARBOXYLIC ACID", "inchikey": "WBCFTHLZBHZMGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO3/c11-7-3-1-2-6-8(7)5(4-10-6)9(12)13/h1-4,10-11H,(H,12,13)", "smiles": "OC(=O)C1=CNC2=C1C(O)=CC=C2"}, {"compound_id": 3208719, "pref_name": "2,4-DIHYDRO-4-[(4-METHOXY-2-NITROPHENYL)AZO]-1-[2-METHOXY-5-[[2-(PROPIONYLOXY)ETHYL]SULPHONYL]PHENYL]-5-METHYL-3H-PYRAZOL-3-ONE", "inchikey": "ILPRZRUGQLMRDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H27N5O9S/c1-5-21(29)37-10-11-38(33,34)16-7-9-20(36-4)19(13-16)27-14(2)22(23(30)26-27)25-24-17-8-6-15(35-3)12-18(17)28(31)32/h6-9,12-14,22H,5,10-11H2,1-4H3,(H,26,30)", "smiles": "O=C(OCCS(=O)(=O)C1=CC=C(OC)C(=C1)N2NC(=O)C(N=NC3=CC=C(OC)C=C3[N+](=O)[O-])C2C)CC"}, {"compound_id": 3235642, "pref_name": "3,3'-(((4-((4-ETHOXYPHENYL)AMINO)PHENYL)METHYLENE)BIS((3-METHYL-4,1-PHENYLENE)(ETHYLIMINO)METHYLENE))BIS(BENZENESULPHONIC) ACID", "inchikey": "SPCVJBCPVGCJDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H51N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30,47-48H,6-8,31-32H2,1-5H3,(H,51,52,53)(H,54,55,56)", "smiles": "CCOC1=CC=C(NC2=CC=C(C=C2)C(C2=C(C)C=C(C=C2)N(CC)CC2=CC(=CC=C2)S(O)(=O)=O)C2=C(C)C=C(C=C2)N(CC)CC2=CC(=CC=C2)S(O)(=O)=O)C=C1"}, {"compound_id": 3233602, "pref_name": "NORDIHYDROCAPSAICIN", "inchikey": "VQEONGKQWIFHMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20)", "smiles": "COC1=CC(CNC(=O)CCCCCC(C)C)=CC=C1O"}, {"compound_id": 3210759, "pref_name": "PHENOCOLL", "inchikey": "LQJARUQXWJSDFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-2-14-9-5-3-8(4-6-9)12-10(13)7-11/h3-6H,2,7,11H2,1H3,(H,12,13)", "smiles": "CCOc1ccc(NC(=O)CN)cc1"}, {"compound_id": 3243730, "pref_name": "PAMOIC ACID", "inchikey": "WLJNZVDCPSBLRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)", "smiles": "Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O"}, {"compound_id": 3212956, "pref_name": "7-ACETYLSCORPIOIDINE", "inchikey": "YYQUGDOAQAPTLK-PSNPPMOJSA-N", "inchi": "InChI=1S/C22H33NO7/c1-7-14(4)20(25)29-15(5)22(27,13(2)3)21(26)28-12-17-8-10-23-11-9-18(19(17)23)30-16(6)24/h7-8,13,15,18-19,27H,9-12H2,1-6H3/b14-7+/t15-,18+,19+,22-/m0/s1", "smiles": "C/C=C(C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O"}, {"compound_id": 3246974, "pref_name": "N-(3-METHYL-3,6-DIHYDRO-2H-1,3,5-OXADIAZIN-4-YL)NITRAMIDE", "inchikey": "GAYLOVDFGKQKCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N4O3/c1-7-3-11-2-5-4(7)6-8(9)10/h2-3H2,1H3,(H,5,6)", "smiles": "CN1COCN=C1N[N+]([O-])=O"}, {"compound_id": 3239962, "pref_name": "M-DI-TERT-AMYLBENZENE", "inchikey": "VMFPJVIZINYTRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26/c1-7-15(3,4)13-10-9-11-14(12-13)16(5,6)8-2/h9-12H,7-8H2,1-6H3", "smiles": "CCC(C)(C)c1cc(ccc1)C(C)(C)CC"}, {"compound_id": 3123047, "pref_name": "NYX-2925", "inchikey": "NFXPEHLDVKVVKA-ISTVAULSSA-N", "inchi": "InChI=1S/C14H23N3O4/c1-8(2)12(20)17-6-4-5-14(17)7-16(13(14)21)10(9(3)18)11(15)19/h8-10,18H,4-7H2,1-3H3,(H2,15,19)/t9-,10+,14-/m1/s1", "smiles": "CC(C)C(=O)N1CCC[C@]12CN([C@H](C(N)=O)[C@@H](C)O)C2=O"}, {"compound_id": 3234905, "pref_name": "METHYL TETRAHYDRO-4-OXO-3-THENOATE", "inchikey": "LEAKUJFYXNILRB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O3S/c1-9-6(8)4-2-10-3-5(4)7/h4H,2-3H2,1H3", "smiles": "O=C(OC)C1C(=O)CSC1"}, {"compound_id": 3439602, "pref_name": "8-METHYL-2-PHENYL-4-(TRIFLUOROMETHYL)-6,7,8,9-TETRAHYDROBENZO[B][1,8]-NAPHTHYRIDIN-5-AMINE", "inchikey": "NBXVRBUWBMRGAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3/c1-11-7-8-13-16(9-11)26-19-17(18(13)24)14(20(21,22)23)10-15(25-19)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H2,24,25,26)", "smiles": "CC1CCc2c(N)c3c(cc(nc3nc2C1)c4ccccc4)C(F)(F)F"}, {"compound_id": 3256603, "pref_name": "OMEPRAZOLE SULFIDE", "inchikey": "XURCIPRUUASYLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)", "smiles": "COc1ccc2nc([nH]c2c1)SCc1ncc(C)c(OC)c1C"}, {"compound_id": 3456197, "pref_name": "METHYL 4-(DIMETHYLCARBAMOYLOXY)BENZOATE", "inchikey": "SMBGVOJVZUXMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-12(2)11(14)16-9-6-4-8(5-7-9)10(13)15-3/h4-7H,1-3H3", "smiles": "COC(=O)c1ccc(OC(=O)N(C)C)cc1"}, {"compound_id": 3250150, "pref_name": "BENZENESULFONIC ACID, 4-AMINO-3-CHLORO-", "inchikey": "NEECEUZBAHTVIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO3S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H,9,10,11)", "smiles": "Nc1c(Cl)cc(cc1)S(=O)(=O)O"}, {"compound_id": 2323964, "pref_name": "SEGESTERONE ACETATE", "inchikey": "CKFBRGLGTWAVLG-GOMYTPFNSA-N", "inchi": "InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1", "smiles": "C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O"}, {"compound_id": 3251863, "pref_name": "1,1-(1,4-PHENYLENE)BIS-ETHANONE", "inchikey": "SKBBQSLSGRSQAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3", "smiles": "O=C(c(ccc(c1)C(=O)C)c1)C"}, {"compound_id": 3249128, "pref_name": "2-[[4-[BIS(2-HYDROXYPROPYL)AMINO]-6-[4-[2-[4-[[4-[BIS(2-HYDROXYPROPYL)AMINO]-6-(2,5-DISULFONATOANILINO)-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULFONATOPHENYL]ETHENYL]-3-SULFONATOANILINO]-1,3,5-TRIAZIN-2-YL]AMINO]BENZENE-1,4-DISULFONIC ACID", "inchikey": "GGZZBXBLEDKGIP-AATRIKPKSA-N", "inchi": "InChI=1S/C44H52N12O22S6/c1-23(57)19-55(20-24(2)58)43-51-39(49-41(53-43)47-33-17-31(79(61,62)63)11-13-35(33)81(67,68)69)45-29-9-7-27(37(15-29)83(73,74)75)5-6-28-8-10-30(16-38(28)84(76,77)78)46-40-50-42(54-44(52-40)56(21-25(3)59)22-26(4)60)48-34-18-32(80(64,65)66)12-14-36(34)82(70,71)72/h5-18,23-26,57-60H,19-22H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b6-5+", "smiles": "CC(O)CN(CC(C)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(ccc5S(O)(=O)=O)S(O)(=O)=O)nc(n4)N(CC(C)O)CC(C)O)cc3S(O)(=O)=O)c(c2)S(O)(=O)=O)nc(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)n1"}, {"compound_id": 3460520, "pref_name": "N-PHENETHYL-2-[(3-METHYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "BRDMUDFPOAPZOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N5O2S/c1-14-20(28)24-19-16-9-5-6-10-17(16)23-21(26(19)25-14)29-13-18(27)22-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,22,27)", "smiles": "CC1=NN2C(=Nc3ccccc3C2=NC1=O)SCC(=O)NCCc4ccccc4"}, {"compound_id": 3236126, "pref_name": "CALCIUM 4-[(5-CHLORO-4-METHYL-2-SULPHONATOPHENYL)AZO]-1-HYDROXY-2-NAPHTHOATE", "inchikey": "QRZZZSKGVLXYHR-UHFFFAOYSA-L", "inchi": "InChI=1/C18H13ClN2O6S.Ca/c1-9-6-16(28(25,26)27)15(8-13(9)19)21-20-14-7-12(18(23)24)17(22)11-5-3-2-4-10(11)14;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2", "smiles": "[Ca+2].O=C([O-])C=1C=C(N=NC2=CC(Cl)=C(C=C2S(=O)(=O)[O-])C)C=3C=CC=CC3C1O"}, {"compound_id": 3205113, "pref_name": "BENZHYDRYL 2-(BENZOTHIAZOL-2-YLDITHIO)-A-(ISOPROPENYL)-4-OXO-3-[(PHENOXYACETYL)AMINO]AZETIDINE-1-ACETATE", "inchikey": "XIWJNWWOPFNDHF-UHFFFAOYSA-N", "inchi": "InChI=1/C36H31N3O5S3/c1-23(2)31(35(42)44-32(24-14-6-3-7-15-24)25-16-8-4-9-17-25)39-33(41)30(38-29(40)22-43-26-18-10-5-11-19-26)34(39)46-47-36-37-27-20-12-13-21-28(27)45-36/h3-21,30-32,34H,1,22H2,2H3,(H,38,40)", "smiles": "O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C(C(=C)C)N3C(=O)C(NC(=O)COC=4C=CC=CC4)C3SSC5=NC=6C=CC=CC6S5"}, {"compound_id": 3440653, "pref_name": "1-PHENYLETHYL ISOTHIOCYANATE", "inchikey": "QQCJPTVZIZVKEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3", "smiles": "CC(N=C=S)c1ccccc1"}, {"compound_id": 3209991, "pref_name": "UNDECAGLYCOL ETHER SULFATE", "inchikey": "WMBSLSMOHIYCHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O17S/c27-1-2-31-3-4-32-5-6-33-7-8-34-9-10-35-11-12-36-13-14-37-15-16-38-17-18-39-19-20-40-21-22-41-23-24-42-25-26-43-44(28,29)30/h27H,1-26H2,(H,28,29,30)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3449354, "pref_name": "1-TERT-BUTYL-3-METHYL-6-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4(5H)-THIONE", "inchikey": "DVFCNCNLTQPBHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13F3N4S/c1-5-6-7(18(17-5)10(2,3)4)15-9(11(12,13)14)16-8(6)19/h1-4H3,(H,15,16,19)", "smiles": "Cc1nn(c2N=C(NC(=S)c12)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3437339, "pref_name": "2-(4-HYDROXYPHENYL)-3-METHYL-4H-CHROMEN-4-ONE", "inchikey": "PDFKDSVRGSOSQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-10-15(18)13-4-2-3-5-14(13)19-16(10)11-6-8-12(17)9-7-11/h2-9,17H,1H3", "smiles": "CC1=C(Oc2ccccc2C1=O)c3ccc(O)cc3"}, {"compound_id": 3252210, "pref_name": "2-CYCLOPENTYL-6-ISOPROPYL-M-CRESOL", "inchikey": "YWRSZHDUSLTMCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O/c1-10(2)13-9-8-11(3)14(15(13)16)12-6-4-5-7-12/h8-10,12,16H,4-7H2,1-3H3", "smiles": "CC(C)c1ccc(C)c(C2CCCC2)c1O"}, {"compound_id": 3206876, "pref_name": "2,4,6-TRICHLOROBENZOIC ACID", "inchikey": "RAFFVQBMVYYTQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)", "smiles": "OC(=O)c1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3451210, "pref_name": "DIETHYL4-(4-(3-(2,4-DIFLUOROPHENYL)UREIDO)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "OEDHAUGPJJJECU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27F2N3O5/c1-5-35-24(32)21-14(3)29-15(4)22(25(33)36-6-2)23(21)16-7-10-18(11-8-16)30-26(34)31-20-12-9-17(27)13-19(20)28/h7-13,23,29H,5-6H2,1-4H3,(H2,30,31,34)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)C(=O)OCC)C"}, {"compound_id": 3448319, "pref_name": "6-BROMO-7-PENTYL-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "QSJJXJAOSBDJNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15BrN2O2/c1-2-3-4-7-10-12(17)13-14(16(21)15(10)20)19-9-6-5-8-11(19)18-13/h5-6,8-9H,2-4,7H2,1H3", "smiles": "CCCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3435081, "pref_name": "FLUFENERIM", "inchikey": "GJEREQYJIQASAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClF4N3O/c1-9(17)13-12(16)14(23-8-22-13)21-7-6-10-2-4-11(5-3-10)24-15(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)", "smiles": "CC(F)c1ncnc(NCCc2ccc(OC(F)(F)F)cc2)c1Cl"}, {"compound_id": 3445209, "pref_name": "N'-(2-CHLORO-7-METHOXYQUINOLIN-3-YL)METHYLIDENE-4-HYDROXY-2H-1,2-BENZOTHIAZINE-3-CARBOHYDRAZIDE1,1-DIOXIDE", "inchikey": "FVFVNFGRQBXRPQ-LSHDLFTRSA-N", "inchi": "InChI=1S/C20H15ClN4O5S/c1-30-13-7-6-11-8-12(19(21)23-15(11)9-13)10-22-24-20(27)17-18(26)14-4-2-3-5-16(14)31(28,29)25-17/h2-10,25-26H,1H3,(H,24,27)/b22-10+", "smiles": "COc1ccc2cc(\\C=N\\NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)c(Cl)nc2c1"}, {"compound_id": 3429815, "pref_name": "QUINPIROLE", "inchikey": "FTSUPYGMFAPCFZ-ZWNOBZJWSA-N", "inchi": "InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1", "smiles": "CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@@H]12"}, {"compound_id": 3236887, "pref_name": "DIETHYLACETAMIDE", "inchikey": "AJFDBNQQDYLMJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO/c1-4-7(5-2)6(3)8/h4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)C"}, {"compound_id": 3433699, "pref_name": "N-(1-(1-BENZOYL-2-TERT-BUTYL-2-(2-CHLOROBENZOYL)HYDRAZINYLTHIO)-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "FMGNTSPJZFGUMX-ZXPTYKNPSA-N", "inchi": "InChI=1S/C27H27Cl2N7O4S/c1-27(2,3)34(25(38)21-11-7-8-12-22(21)28)35(24(37)20-9-5-4-6-10-20)41-33-16-15-32(26(33)31-36(39)40)18-19-13-14-23(29)30-17-19/h4-14,17H,15-16,18H2,1-3H3/b31-26-", "smiles": "CC(C)(C)N(N(SN1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-])C(=O)c3ccccc3)C(=O)c4ccccc4Cl"}, {"compound_id": 3229401, "pref_name": "5-BROMOCYTOSINE", "inchikey": "QFVKLKDEXOWFSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)", "smiles": "Nc1c(Br)cnc(=O)[nH]1"}, {"compound_id": 3251457, "pref_name": "3,7-BIS(2-HYDROXYETHYL)-5-(((PERFLUORONONYL)ETHYL)OXY)-4,6-DIOXA-3,7-DIAZA-5-PHOSPHANONANE-1,9-DIOL 5-OXIDE", "inchikey": "UQHBROJZQLWASU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24F19N2O8P/c20-11(21,1-10-46-49(45,47-39(2-6-41)3-7-42)48-40(4-8-43)5-9-44)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h41-44H,1-10H2", "smiles": "OCCN(CCO)OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ON(CCO)CCO"}, {"compound_id": 3200665, "pref_name": "5-BENZYL-2-METHYLBENZOXAZOLE", "inchikey": "QJPSBMDBZCLZKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c1-11-16-14-10-13(7-8-15(14)17-11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3", "smiles": "Cc1nc2cc(Cc3ccccc3)ccc2o1"}, {"compound_id": 3251412, "pref_name": "HYDROXINDASATE", "inchikey": "FEPRMHVEXSXGPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O3/c1-14-19(10-11-22)20-12-18(26-15(2)24)8-9-21(20)23(14)13-16-4-6-17(25-3)7-5-16/h4-9,12H,10-11,13,22H2,1-3H3", "smiles": "COc1ccc(Cn2c(C)c(CCN)c3cc(OC(C)=O)ccc23)cc1"}, {"compound_id": 3222079, "pref_name": "PROSTALENE", "inchikey": "GNIYHUSSKSFYBD-MFZPGRHISA-N", "inchi": "InChI=1S/C22H36O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h7-8,13,15,17-20,23-24,26H,4-5,9-12,14,16H2,1-3H3/b15-13+/t6?,17-,18-,19+,20-,22-/m1/s1", "smiles": "CCCCC[C@@](C)(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=C=CCCC(=O)OC"}, {"compound_id": 3228198, "pref_name": "BENZO-1,3-DIOXOLE-4-CARBOXALDEHYDE", "inchikey": "QZMQKPGVXNSITP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-4H,5H2", "smiles": "O=Cc1cccc2c1OCO2"}, {"compound_id": 3237028, "pref_name": "2-(METHYLOCTADECYLAMINO)PROPANOL", "inchikey": "RDYPPOMZYCGGIN-UHFFFAOYSA-N", "inchi": "InChI=1/C22H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(3)22(2)21-24/h22,24H,4-21H2,1-3H3", "smiles": "OCC(N(C)CCCCCCCCCCCCCCCCCC)C"}, {"compound_id": 3441220, "pref_name": "3-(TERT-BUTYLCARBAMOYL)-1-(4-CHLOROPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "IZTMRGGKXLAIND-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClN3O3/c1-9-12(15(22)23)13(14(21)18-16(2,3)4)19-20(9)11-7-5-10(17)6-8-11/h5-8H,1-4H3,(H,18,21)(H,22,23)", "smiles": "Cc1c(C(=O)O)c(nn1c2ccc(Cl)cc2)C(=O)NC(C)(C)C"}, {"compound_id": 2127092, "pref_name": "JTK-853", "inchikey": "JQLOVYLALGSISI-HXUWFJFHSA-N", "inchi": "InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1", "smiles": "O=C(NCc1ccc(OC(F)(F)F)c(F)c1)[C@H]1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1"}, {"compound_id": 3225048, "pref_name": "DI-TERT-BUTYL (2S,3E)-3-[(DIMETHYLAMINO)METHYLENE]-4-OXOPYRROLIDINE-1,2-DICARBOXYLATE", "inchikey": "PPZKPPCVXOWYLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O5/c1-16(2,3)23-14(21)13-11(9-18(7)8)12(20)10-19(13)15(22)24-17(4,5)6/h9,13H,10H2,1-8H3", "smiles": "CN(C)C=C1C(N(CC1=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C"}, {"compound_id": 3220426, "pref_name": "BENZENE, 4-(CHLOROMETHYL)-1,2-DIMETHYL-", "inchikey": "UBQRAAXAHIKWRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6H2,1-2H3", "smiles": "Cc1c(C)cc(CCl)cc1"}, {"compound_id": 3243005, "pref_name": "2,6-DIMETHYLQUINOLINE", "inchikey": "JJPSZKIOGBRMHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3", "smiles": "Cc1cc2ccc(C)nc2cc1"}, {"compound_id": 3205083, "pref_name": "2,4,4,6-TETRAMETHYLTRICYCLO[6.4.0.02,7]DODECAN-3-OL", "inchikey": "MXCYLKRANYTTLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O/c1-10-9-15(2,3)14(17)16(4)12-8-6-5-7-11(12)13(10)16/h10-14,17H,5-9H2,1-4H3", "smiles": "CC1CC(C)(C)C(O)C2(C)C3CCCCC3C12"}, {"compound_id": 3209107, "pref_name": "2,2-BIS(4-CHLOROPHENYL)TETRAHYDROFURAN", "inchikey": "NCPYPQCXFBYNSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2O/c17-14-6-2-12(3-7-14)16(10-1-11-19-16)13-4-8-15(18)9-5-13/h2-9H,1,10-11H2", "smiles": "Clc1ccc(cc1)C1(CCCO1)c1ccc(Cl)cc1"}, {"compound_id": 3460140, "pref_name": "1-AMINO-3-[2-(4-METHOXYPHENOXY)QUINOLIN-3-YL]PYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "PQTJUHLAOIKTCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18N6O2/c1-36-18-10-12-19(13-11-18)37-29-20(14-17-6-2-3-7-23(17)34-29)26-21(15-30)27(32)35-25-9-5-4-8-24(25)33-28(35)22(26)16-31/h2-14H,32H2,1H3", "smiles": "COc1ccc(Oc2nc3ccccc3cc2c4c(C#N)c(N)n5c6ccccc6nc5c4C#N)cc1"}, {"compound_id": 3223358, "pref_name": "2-BUTANONE, 1-(1,3-BENZODIOXOL-5-YL)-", "inchikey": "SWKXHWCUDGJLNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6H,2,5,7H2,1H3", "smiles": "CCC(=O)Cc1cc2c(OCO2)cc1"}, {"compound_id": 3244506, "pref_name": "NETROPSIN", "inchikey": "IDBIFFKSXLYUOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)", "smiles": "[H]/N=C(/CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)CN=C(N)N)N"}, {"compound_id": 3434757, "pref_name": "N-[2-(2,2-DIMETHYL-2H-CHROMEN-6-YL)ETHYL]-3,N-DIMETHYLBUTYRAMIDE", "inchikey": "AYZROHZPTYWIEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO2/c1-14(2)12-18(21)20(5)11-9-15-6-7-17-16(13-15)8-10-19(3,4)22-17/h6-8,10,13-14H,9,11-12H2,1-5H3", "smiles": "CC(C)CC(=O)N(C)CCc1ccc2OC(C)(C)C=Cc2c1"}, {"compound_id": 3246846, "pref_name": "AMINES, TALLOW, 8+5 EO (R=CH3)", "inchikey": "HWYQHHIWXYOMRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H57NO13/c1-28(2-6-31-10-14-35-18-20-37-16-12-33-8-4-29)3-7-32-11-15-36-19-22-39-24-26-41-27-25-40-23-21-38-17-13-34-9-5-30/h29-30H,2-27H2,1H3", "smiles": "OCCOCCOCCOCCOCCN(C)CCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3199122, "pref_name": "2,4-DINITROPHENYLHYDRAZINE", "inchikey": "HORQAOAYAYGIBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2", "smiles": "NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3258236, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 16 EO", "inchikey": "PSVGKHRSHNVTMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H104O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-56-19-21-58-23-25-60-27-29-62-31-33-64-35-37-66-39-41-68-43-45-70-47-48-71-46-44-69-42-40-67-38-36-65-34-32-63-30-28-61-26-24-59-22-20-57-18-16-52(55)72-50-51(54)49-53/h51,53-54H,2-50H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3235819, "pref_name": "1,2,3,4,4A,5,8,8A-OCTAHYDRO-7,8A-DIMETHYL-3-(1-METHYLVINYL)-1-NAPHTHYL ACETATE", "inchikey": "GFFZFLWQIFTRRO-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O2/c1-11(2)14-8-15-7-6-12(3)10-17(15,5)16(9-14)19-13(4)18/h6,14-16H,1,7-10H2,2-5H3", "smiles": "O=C(OC1CC(C(=C)C)CC2CC=C(C)CC12C)C"}, {"compound_id": 3454023, "pref_name": "(R)-PROP-2-YNYL 2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "ASALLPQQHGTWEF-LLVKDONJSA-N", "inchi": "InChI=1S/C17H13Cl2NO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)OCC#C"}, {"compound_id": 3213161, "pref_name": "3-HYDROXY-4-[(2-HYDROXYPHENYL)AZO]-N-(2,4-XYLYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "JSSROCUNTZVPCI-UHFFFAOYSA-N", "inchi": "InChI=1/C25H21N3O3/c1-15-11-12-20(16(2)13-15)26-25(31)19-14-17-7-3-4-8-18(17)23(24(19)30)28-27-21-9-5-6-10-22(21)29/h3-14,29-30H,1-2H3,(H,26,31)", "smiles": "O=C(NC1=CC=C(C=C1C)C)C2=CC=3C=CC=CC3C(N=NC=4C=CC=CC4O)=C2O"}, {"compound_id": 3445916, "pref_name": "1,1'-(1,4-PHENYLENEBIS(METHYLENE))BIS(3-(4-(2-CHLOROPHENYL)PIPERAZINE-1-CARBONYL)PYRIDINIUM)BROMIDE", "inchikey": "JMSDOHONWQOQBG-UHFFFAOYSA-L", "inchi": "InChI=1S/C40H40Cl2N6O2.2BrH/c41-35-9-1-3-11-37(35)45-19-23-47(24-20-45)39(49)33-7-5-17-43(29-33)27-31-13-15-32(16-14-31)28-44-18-6-8-34(30-44)40(50)48-25-21-46(22-26-48)38-12-4-2-10-36(38)42;;/h1-18,29-30H,19-28H2;2*1H/q+2;;/p-2", "smiles": "[Br-].[Br-].Clc1ccccc1N2CCN(CC2)C(=O)c3ccc[n+](Cc4ccc(C[n+]5cccc(c5)C(=O)N6CCN(CC6)c7ccccc7Cl)cc4)c3"}, {"compound_id": 3212158, "pref_name": "2H-PYRAN-2-ONE, 4-METHYL-6-(1-METHYLETHYL)-", "inchikey": "YYWNAZJLTICGGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-6(2)8-4-7(3)5-9(10)11-8/h4-6H,1-3H3", "smiles": "CC(C)C1=CC(=CC(=O)O1)C"}, {"compound_id": 3231967, "pref_name": "BENZAMIDE, 3,4-DICHLORO-N-(5-CHLORO-2-HYDROXY-4-NITROPHENYL)-", "inchikey": "NUFLFFYSKACCKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl3N2O4/c14-7-2-1-6(3-8(7)15)13(20)17-10-4-9(16)11(18(21)22)5-12(10)19/h1-5,19H,(H,17,20)", "smiles": "Oc1cc(c(Cl)cc1NC(=O)c1ccc(Cl)c(Cl)c1)[N+]([O-])=O"}, {"compound_id": 3249974, "pref_name": "ETHYL 2-CHLOROBENZOATE", "inchikey": "RETLCWPMLJPOTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1c(Cl)cccc1"}, {"compound_id": 3238441, "pref_name": "CIS-3A,4,9,9A-TETRAHYDRO-2,2-DIMETHYLNAPHTHO[2,3-D]-1,3-DIOXOL-5-OL", "inchikey": "VHQZRMCDYDICCK-NEPJUHHUSA-N", "inchi": "InChI=1/C13H16O3/c1-13(2)15-11-6-8-4-3-5-10(14)9(8)7-12(11)16-13/h3-5,11-12,14H,6-7H2,1-2H3", "smiles": "OC1=CC=CC2=C1CC3OC(OC3C2)(C)C"}, {"compound_id": 3447792, "pref_name": "(Z)-3-(2-((1S,2R,4AR,8AR)-1,2,4A-TRIMETHYL-5-METHYLENEDECAHYDRONAPHTHALEN-1-YL)ETHYLIDENE)TETRAHYDROFURAN-2,5-DIYL DIACETATE", "inchikey": "DQENVRIDXFEYAZ-UEDHELBHSA-N", "inchi": "InChI=1S/C24H36O5/c1-15-8-7-9-20-23(15,5)12-10-16(2)24(20,6)13-11-19-14-21(27-17(3)25)29-22(19)28-18(4)26/h11,16,20-22H,1,7-10,12-14H2,2-6H3/b19-11-/t16-,20+,21?,22?,23+,24+/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)[C@H](CCCC2=C)[C@@]1(C)C\\C=C/3\\CC(OC(=O)C)OC3OC(=O)C"}, {"compound_id": 3198369, "pref_name": "1-(2-FURYLMETHYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID", "inchikey": "NFWHHUCJMAPGHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO4/c12-9-4-7(10(13)14)5-11(9)6-8-2-1-3-15-8/h1-3,7H,4-6H2,(H,13,14)", "smiles": "C1C(CN(C1=O)CC2=CC=CO2)C(=O)O"}, {"compound_id": 3252836, "pref_name": "7-HYDROXY-3P-METHOXYFLAVONE", "inchikey": "IDNRUSTZBHNIHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-16-14(18)12-8-7-11(17)9-13(12)20-15(16)10-5-3-2-4-6-10/h2-9,17H,1H3", "smiles": "COc1c(=O)c2ccc(cc2oc1c1ccccc1)O"}, {"compound_id": 3209022, "pref_name": "ISOPROTURON-DESMETHYL", "inchikey": "ABBKOIZWGCVCKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)", "smiles": "N(C(=O)N)c1ccc(cc1)C(C)C"}, {"compound_id": 2324010, "pref_name": "NITRIC OXIDE", "inchikey": "MWUXSHHQAYIFBG-UHFFFAOYSA-N", "inchi": "InChI=1S/NO/c1-2", "smiles": "[N]=O"}, {"compound_id": 3228823, "pref_name": "O-(ISOPENTYLOXY)ANISOLE", "inchikey": "XKBYPOKPAZUNSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-10(2)8-9-14-12-7-5-4-6-11(12)13-3/h4-7,10H,8-9H2,1-3H3", "smiles": "COc1c(OCCC(C)C)cccc1"}, {"compound_id": 3208811, "pref_name": "ZINC DI(ACETATE)", "inchikey": "DJWUNCQRNNEAKC-UHFFFAOYSA-L", "inchi": "InChI=1/2C2H4O2.Zn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2", "smiles": "[Zn+2].CC(=O)[O-].CC(=O)[O-]"}, {"compound_id": 3457657, "pref_name": "5-(3-CHLOROPHENYL)-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "MKFKZLIPHGZNQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN4S/c16-11-5-3-4-10(8-11)14-9-13(19-20(14)15(17)21)12-6-1-2-7-18-12/h1-8,14H,9H2,(H2,17,21)", "smiles": "NC(=S)N1N=C(CC1c2cccc(Cl)c2)c3ccccn3"}, {"compound_id": 3433898, "pref_name": "5-(((E)-2-(((E)-(4-BROMOPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)-2-CHLOROPYRIDINE", "inchikey": "XTKPMUCCCRMEIV-DYUKIBRESA-N", "inchi": "InChI=1S/C16H14BrClN6O2/c17-12-2-4-13(5-3-12)21-22-16(24(25)26)15-19-7-8-23(15)10-11-1-6-14(18)20-9-11/h1-6,9,19H,7-8,10H2/b16-15+,22-21+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\N=Nc3ccc(Br)cc3"}, {"compound_id": 3199576, "pref_name": "3,3'-((2,5-DICHLORO-3,6-DIOXOCYCLOHEXA-1,4-DIENE-1,4-DIYL)DIIMINO)BIS(6-ANILINOBENZENESULPHONIC) ACID", "inchikey": "AGSDLBDGIVXKLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22Cl2N4O8S2/c31-25-27(35-19-11-13-21(23(15-19)45(39,40)41)33-17-7-3-1-4-8-17)29(37)26(32)28(30(25)38)36-20-12-14-22(24(16-20)46(42,43)44)34-18-9-5-2-6-10-18/h1-16,33-36H,(H,39,40,41)(H,42,43,44)", "smiles": "OS(=O)(=O)c1cc(NC2=C(Cl)C(=O)C(Nc3ccc(Nc4ccccc4)c(S(O)(=O)=O)c3)=C(Cl)C2=O)ccc1Nc1ccccc1"}, {"compound_id": 3443293, "pref_name": "6-(4-(3-METHOXY-4-HYDROXYBENZYLAMINO)PHENYL)-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE", "inchikey": "BKANHUQZCMTWSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3/c1-24-17-10-12(2-8-16(17)22)11-19-14-5-3-13(4-6-14)15-7-9-18(23)21-20-15/h2-6,8,10,19,22H,7,9,11H2,1H3,(H,21,23)", "smiles": "COc1cc(CNc2ccc(cc2)C3=NNC(=O)CC3)ccc1O"}, {"compound_id": 3239748, "pref_name": "BIS(2-ETHYLHEXYL) NONANEDIOATE", "inchikey": "ZDWGXBPVPXVXMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC"}, {"compound_id": 3448759, "pref_name": "4-(2,6-DICHLOROPHENYL)-N-(4-NITROPHENYL)THIAZOL-2-AMINE", "inchikey": "MRGKDXSUXZKKIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2N3O2S/c16-11-2-1-3-12(17)14(11)13-8-23-15(19-13)18-9-4-6-10(7-5-9)20(21)22/h1-8H,(H,18,19)", "smiles": "[O-][N+](=O)c1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3204723, "pref_name": "2-HYDROXY-1-{3-[4-(2-HYDROXY-2-METHYLPROPANOYL)PHENYL]-1,1,3-TRIMETHYL-2,3-DIHYDRO-1H-INDEN-5-YL}-2-METHYLPROPAN-1-ONE", "inchikey": "AVZGRVCEWBPUNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32O4/c1-23(2)15-26(7,18-11-8-16(9-12-18)21(27)24(3,4)29)20-14-17(10-13-19(20)23)22(28)25(5,6)30/h8-14,29-30H,15H2,1-7H3", "smiles": "CC(C)(O)C(=O)c1ccc(cc1)C1(C)CC(C)(C)c2ccc(cc12)C(=O)C(C)(C)O"}, {"compound_id": 3220122, "pref_name": "BROLACONAZOLE", "inchikey": "MLHFXOOXBZMGSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrN2/c18-16-8-6-15(7-9-16)17(12-20-11-10-19-13-20)14-4-2-1-3-5-14/h1-11,13,17H,12H2", "smiles": "Brc1ccc(cc1)C(Cn2ccnc2)c3ccccc3"}, {"compound_id": 2320739, "pref_name": "RELMAPIRAZIN", "inchikey": "XHNJXRDGTITISI-QWWZWVQMSA-N", "inchi": "InChI=1S/C12H16N6O8/c13-7-5(9(21)15-3(1-19)11(23)24)17-8(14)6(18-7)10(22)16-4(2-20)12(25)26/h3-4,19-20H,1-2H2,(H2,14,17)(H2,13,18)(H,15,21)(H,16,22)(H,23,24)(H,25,26)/t3-,4-/m1/s1", "smiles": "Nc1nc(C(=O)N[C@H](CO)C(=O)O)c(N)nc1C(=O)N[C@H](CO)C(=O)O"}, {"compound_id": 3227115, "pref_name": "N,N-DIMETHYL-4-(TRIETHOXYSILYL)ANILINE", "inchikey": "ZDAMOIHILBVHMU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H25NO3Si/c1-6-16-19(17-7-2,18-8-3)14-11-9-13(10-12-14)15(4)5/h9-12H,6-8H2,1-5H3", "smiles": "O(CC)[Si](OCC)(OCC)C1=CC=C(C=C1)N(C)C"}, {"compound_id": 3241060, "pref_name": "4,4'-(ISOPROPYLIDENEBIS(4,1-PHENYLENEOXY))DIANILINE", "inchikey": "KMKWGXGSGPYISJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N2O2/c1-27(2,19-3-11-23(12-4-19)30-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)31-26-17-9-22(29)10-18-26/h3-18H,28-29H2,1-2H3", "smiles": "CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1"}, {"compound_id": 3459561, "pref_name": "6-(2,4,6-TRIMETHOXYPHENYL)-5H-PYRROLO[3,4-B]PYRAZINE-5,7(6H)-DIONE", "inchikey": "LXQYPNNYEIHLSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O5/c1-21-8-6-9(22-2)13(10(7-8)23-3)18-14(19)11-12(15(18)20)17-5-4-16-11/h4-7H,1-3H3", "smiles": "COc1cc(OC)c(N2C(=O)c3nccnc3C2=O)c(OC)c1"}, {"compound_id": 3240926, "pref_name": "5-CHLORO-2-METHOXY-N-(2-PHENYLETHYL)BENZAMIDE", "inchikey": "MTPTUMXFGUUUSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClNO2/c1-20-15-8-7-13(17)11-14(15)16(19)18-10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,18,19)", "smiles": "COc1ccc(Cl)cc1C(=O)NCCc1ccccc1"}, {"compound_id": 3211754, "pref_name": "D-MANNO-2-HEPTULOSE", "inchikey": "HSNZZMHEPUFJNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2", "smiles": "O=C(CO)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3434275, "pref_name": "N-(METHYLSULFONYL)METHYL(2-CHLORO-1,3-THIAZOLE-5-YL)METHYL SULFOXIMINE", "inchikey": "URPCFMJOACIBLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11ClN2O3S3/c1-5-6(14-7(8)9-5)4-15(2,11)10-16(3,12)13/h4H2,1-3H3", "smiles": "Cc1nc(Cl)sc1CS(=O)(=NS(=O)(=O)C)C"}, {"compound_id": 3258089, "pref_name": "2,3-DICYANOHYDROQUINONE", "inchikey": "MPAIWVOBMLSHQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H", "smiles": "Oc1c(C#N)c(C#N)c(O)cc1"}, {"compound_id": 3432048, "pref_name": "BUTACHLOR", "inchikey": "HKPHPIREJKHECO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3", "smiles": "CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC"}, {"compound_id": 3201261, "pref_name": "TERT-BUTYL 2-[(4R,6R)-6-(2-AMINOETHYL)-2,2-DIMETHYL-1,3-DIOXAN-4-YL]ACETATE", "inchikey": "HWSHVKNLMBMKSR-GHMZBOCLSA-N", "inchi": "InChI=1S/C14H27NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6-9,15H2,1-5H3/t10-,11-/m1/s1", "smiles": "CC(C)(C)OC(=O)C[C@H]1C[C@@H](CC[NH3+])OC(C)(C)O1"}, {"compound_id": 3249875, "pref_name": "ETHYL 2,3,4,5-TETRAFLUOROBENZOYLACETATE", "inchikey": "KWDVJYLIAJHEOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F4O3/c1-2-18-8(17)4-7(16)5-3-6(12)10(14)11(15)9(5)13/h3H,2,4H2,1H3", "smiles": "CCOC(=O)CC(=O)c1cc(F)c(F)c(F)c1F"}, {"compound_id": 3199105, "pref_name": "BICYCLO[2.2.1]HEPT-5-ENE-2-CARBONITRILE", "inchikey": "BMAXQTDMWYDIJX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2", "smiles": "N#CC1CC2C=CC1C2"}, {"compound_id": 3443235, "pref_name": "1-CYCLOPROPYL-7-(3-((DIMETHYLAMINO)METHYL)PYRROLIDIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "AJMHCOJNYWOETP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-21(2)10-13-7-8-22(11-13)15-5-6-16-18(9-15)23(14-3-4-14)12-17(19(16)24)20(25)26/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,25,26)", "smiles": "CN(C)CC1CCN(C1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O"}, {"compound_id": 3229527, "pref_name": "SPA-8DC", "inchikey": "KHBACNRGVMJHTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O7S/c17-15(18)5-3-1-2-4-12(8-11-16(19)20)13-6-9-14(10-7-13)24(21,22)23/h6-7,9-10,12H,1-5,8,11H2,(H,17,18)(H,19,20)(H,21,22,23)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCC(=O)O)CCCCCC(=O)O"}, {"compound_id": 3246730, "pref_name": "2-AMINO-3-METHYLBENZOIC ACID", "inchikey": "WNAJXPYVTFYEST-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)", "smiles": "Cc1c(N)c(ccc1)C(=O)O"}, {"compound_id": 3202821, "pref_name": "[2-[(1-OXODODECYL)AMINO]ETHOXY]ACETIC ACID", "inchikey": "CREQKGNXXKHRKU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-12-13-21-14-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)", "smiles": "O=C(O)COCCNC(=O)CCCCCCCCCCC"}, {"compound_id": 3439428, "pref_name": "(E)-DIETHYL 4-(2-(3-(N-METHYL-N-N-BUTYL)AMINO-3-OXOPROP-1-ENYL)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "RHLCYONVROIQCW-FOCLMDBBSA-N", "inchi": "InChI=1S/C27H36N2O5/c1-7-10-17-29(6)22(30)16-15-20-13-11-12-14-21(20)25-23(26(31)33-8-2)18(4)28-19(5)24(25)27(32)34-9-3/h11-16,25,28H,7-10,17H2,1-6H3/b16-15+", "smiles": "CCCCN(C)C(=O)\\C=C\\c1ccccc1C2C(=C(C)NC(=C2C(=O)OCC)C)C(=O)OCC"}, {"compound_id": 3216563, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-HYDROXY-4-[[2-METHOXY-5-[(PHENYLAMINO)CARBONYL]PHENYL]AZO]-", "inchikey": "GFUUQWOLOCOGLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C33H27ClN4O6/c1-42-27-14-13-20(32(40)35-21-10-5-4-6-11-21)16-26(27)37-38-30-22-12-8-7-9-19(22)15-23(31(30)39)33(41)36-25-17-24(34)28(43-2)18-29(25)44-3/h4-18,39H,1-3H3,(H,35,40)(H,36,41)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=C(OC)C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC(Cl)=C(OC)C=C5OC)=C2"}, {"compound_id": 3234674, "pref_name": "DIMECROTIC ACID", "inchikey": "VNLOISSPTMDCIF-SOFGYWHQSA-N", "inchi": "InChI=1S/C12H14O4/c1-8(6-12(13)14)10-5-4-9(15-2)7-11(10)16-3/h4-7H,1-3H3,(H,13,14)/b8-6+", "smiles": "COc1cc(OC)c(cc1)C(=CC(=O)O)C"}, {"compound_id": 3449788, "pref_name": "ISOBUTYRALDEHYDE O-2-(4-(M-TOLYLOXY)PHENOXY)ETHYL OXIME", "inchikey": "GOLLDESYBBRFHW-XSFVSMFZSA-N", "inchi": "InChI=1S/C19H23NO3/c1-15(2)14-20-22-12-11-21-17-7-9-18(10-8-17)23-19-6-4-5-16(3)13-19/h4-10,13-15H,11-12H2,1-3H3/b20-14+", "smiles": "CC(C)\\C=N\\OCCOc1ccc(Oc2cccc(C)c2)cc1"}, {"compound_id": 3430607, "pref_name": "4-(3'-NITROPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID", "inchikey": "LIWCZRSBYYQURF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13N5O4/c25-19(26)16-10-20-18-15(11-21-23(18)13-6-2-1-3-7-13)17(16)22-12-5-4-8-14(9-12)24(27)28/h1-11H,(H,20,22)(H,25,26)", "smiles": "OC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3434837, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-1-(METHYLAMINO)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "LZEQJWFHDBXOGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N4O2/c1-21-9-18(25,10-24-12-22-11-23-24)16-7-6-15(8-17(16)20)26-14-4-2-13(19)3-5-14/h2-8,11-12,21,25H,9-10H2,1H3", "smiles": "CNCC(O)(Cn1cncn1)c2ccc(Oc3ccc(Cl)cc3)cc2Cl"}, {"compound_id": 3443347, "pref_name": "1-[6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(2-METHYLPHENYL)THIOUREA", "inchikey": "KFFQWXIRBMHSOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19ClN4O3S/c1-13-5-2-3-7-18(13)26-23(32)27-22(31)16-12-28(9-10-29)20-14-6-4-8-25-19(14)17(24)11-15(20)21(16)30/h2-8,11-12,29H,9-10H2,1H3,(H2,26,27,31,32)", "smiles": "Cc1ccccc1NC(=S)NC(=O)C2=CN(CCO)c3c(cc(Cl)c4ncccc34)C2=O"}, {"compound_id": 3202065, "pref_name": "2-CHLORO-3-PYRIDYLAMINE", "inchikey": "MEQBJJUWDCYIAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClN2/c6-5-4(7)2-1-3-8-5/h1-3H,7H2", "smiles": "Nc1cccnc1Cl"}, {"compound_id": 3198460, "pref_name": "HYDROGEN 9-AMINO-7-PHENYL-5-(PHENYLAMINO)-4,10-DISULPHONATOBENZO[A]PHENAZINIUM, DISODIUM SALT", "inchikey": "LQTUEOLUCPBLIS-UHFFFAOYSA-O", "inchi": "InChI=1S/C28H20N4O6S2/c29-20-14-23-21(16-26(20)40(36,37)38)31-28-19-12-7-13-25(39(33,34)35)27(19)22(30-17-8-3-1-4-9-17)15-24(28)32(23)18-10-5-2-6-11-18/h1-16H,(H4,29,30,33,34,35,36,37,38)/p+1", "smiles": "[Na+].[Na+].Nc1cc2c(cc1[S]([O-])(=O)=O)nc3c4cccc(c4c(Nc5ccccc5)cc3[n+]2c6ccccc6)[S]([O-])(=O)=O"}, {"compound_id": 3230623, "pref_name": "ISOOCTADECANOIC ACID, MONOESTER WITH 1,2,3-PROPANETRIOL", "inchikey": "ASKIVFGGGGIGKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-18-20(23)17-22/h19-20,22-23H,3-18H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)OCC(O)CO"}, {"compound_id": 3251040, "pref_name": "N,N-DIETHYLUREA", "inchikey": "TUMNHQRORINJKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2O/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8)", "smiles": "CCN(CC)C(=O)N"}, {"compound_id": 3215311, "pref_name": "P-NITROPHENYL \u00df-D-GLUCOPYRANOSIDURONIC ACID", "inchikey": "QSUILVWOWLUOEU-GOVZDWNOSA-N", "inchi": "InChI=1/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)", "smiles": "O=C(O)C1OC(OC2=CC=C(C=C2)[N+](=O)[O-])C(O)C(O)C1O"}, {"compound_id": 3240699, "pref_name": "PHOSPHONIC ACID, (1-HYDROXYETHYLIDENE)BIS-, COMPD. WITH 2-AMINOETHANOL (1:1)", "inchikey": "QJXDOXIQIDGSIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NO.C2H8O7P2/c3-1-2-4;1-2(3,10(4,5)6)11(7,8)9/h4H,1-3H2;3H,1H3,(H2,4,5,6)(H2,7,8,9)", "smiles": "CC(O)(P(=O)(O)O)P(=O)(O)O.C(CO)N"}, {"compound_id": 3199091, "pref_name": "PHENOL, 3-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)OXY]-", "inchikey": "GJZDKVVLCRMNJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClN4O2/c10-7-12-8(11)14-9(13-7)16-6-3-1-2-5(15)4-6/h1-4,15H,(H2,11,12,13,14)", "smiles": "Nc1nc(Oc2cccc(O)c2)nc(Cl)n1"}, {"compound_id": 3252201, "pref_name": "2,3-QUINOXALINEDITHIONE, 1,4-DIHYDRO-", "inchikey": "YFBUDXNMBTUSOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2S2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)", "smiles": "S=c1[nH]c2c([nH]c1=S)cccc2"}, {"compound_id": 3245479, "pref_name": "4-AMINO-5-OXO-1-(P-SULPHOPHENYL)-2-PYRAZOLINE-3-CARBOXYLIC ACID", "inchikey": "VBKMDGXBOWYWHE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9N3O6S/c11-7-8(10(15)16)12-13(9(7)14)5-1-3-6(4-2-5)20(17,18)19/h1-4,7H,11H2,(H,15,16)(H,17,18,19)", "smiles": "O=C(O)C1=NN(C(=O)C1N)C2=CC=C(C=C2)S(=O)(=O)O"}, {"compound_id": 3240941, "pref_name": "4-METHYLDECANOIC ACID", "inchikey": "NODQTVSOELONGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-4-5-6-7-10(2)8-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)", "smiles": "CCCCCCC(C)CCC(=O)O"}, {"compound_id": 3221974, "pref_name": "D-(-)-NORVALINE", "inchikey": "SNDPXSYFESPGGJ-SCSAIBSYSA-N", "inchi": "InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)", "smiles": "CCC[C@@H](N)C(=O)O"}, {"compound_id": 3215884, "pref_name": "3-(2-DODECENYL)-1-(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)PYRROLIDINE-2,5-DIONE", "inchikey": "IXWQHLNBGUINAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H44N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-20-17-22(28)27(23(20)29)21-18-24(2,3)26-25(4,5)19-21/h14-15,20-21,26H,6-13,16-19H2,1-5H3", "smiles": "O=C1N(C(=O)C(CC=CCCCCCCCCC)C1)C2CC(NC(C)(C)C2)(C)C"}, {"compound_id": 3238569, "pref_name": "ERIZEPINE", "inchikey": "SGMXCAKSGHLWBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2/c1-21-13-11-15-16(12-14-21)18-8-4-6-10-20(18)22(2)19-9-5-3-7-17(15)19/h3-10H,11-14H2,1-2H3", "smiles": "CN1CCC2=C(CC1)c3ccccc3N(C)c4ccccc24"}, {"compound_id": 3122924, "pref_name": "BALCINRENONE", "inchikey": "MBKYLPOPYYLTNW-ZDUSSCGKSA-N", "inchi": "InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1", "smiles": "CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2"}, {"compound_id": 3427519, "pref_name": "1-(6-(1H-IMIDAZOL-4-YL)HEXYL)-3-METHYLTHIOUREA ", "inchikey": "CHFPBLWKOSOSCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N4S/c1-12-11(16)14-7-5-3-2-4-6-10-8-13-9-15-10/h8-9H,2-7H2,1H3,(H,13,15)(H2,12,14,16)", "smiles": "C\\N=C(/S)\\NCCCCCCc1c[nH]cn1"}, {"compound_id": 3208598, "pref_name": "BELFOSDIL", "inchikey": "QTBMDDQRDDABNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H50O7P2/c1-5-9-19-31-35(28,32-20-10-6-2)24-26(18-23-30-27-16-14-13-15-17-27)25-36(29,33-21-11-7-3)34-22-12-8-4/h13-17,26H,5-12,18-25H2,1-4H3", "smiles": "CCCCO[P](=O)(CC(CCOc1ccccc1)C[P](=O)(OCCCC)OCCCC)OCCCC"}, {"compound_id": 3441439, "pref_name": "2,2'-BIS-[1-(6-CHLORO-3-PYRIDINYLMETHYL)-2-NITROIMINOIMIDAZOLIDIN-3-YLMETHY]BIPHENYL", "inchikey": "OXYDYOBQQGDPCW-CBSZVXRSSA-N", "inchi": "InChI=1S/C32H30Cl2N10O4/c33-29-11-9-23(17-35-29)19-39-13-15-41(31(39)37-43(45)46)21-25-5-1-3-7-27(25)28-8-4-2-6-26(28)22-42-16-14-40(32(42)38-44(47)48)20-24-10-12-30(34)36-18-24/h1-12,17-18H,13-16,19-22H2/b37-31+,38-32+", "smiles": "[O-][N+](=O)\\N=C\\1/N(Cc2ccc(Cl)nc2)CCN1Cc3ccccc3c4ccccc4CN5CCN(Cc6ccc(Cl)nc6)/C/5=N\\[N+](=O)[O-]"}, {"compound_id": 3261118, "pref_name": "N-(2-HYDROXYETHYL)-2-NITROBENZAMIDE", "inchikey": "DDHRZXUHAFEJIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O4/c12-6-5-10-9(13)7-3-1-2-4-8(7)11(14)15/h1-4,12H,5-6H2,(H,10,13)", "smiles": "OCCNC(=O)c1ccccc1[N+](=O)[O-]"}, {"compound_id": 3428406, "pref_name": "4-{2-BUTYL-5-[3-(4-CHLORO-BENZYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID ", "inchikey": "WXAFXLFKGFOWJC-XKZIYDEJSA-N", "inchi": "InChI=1S/C26H25ClN4O4/c1-2-3-4-23-28-14-21(30(23)15-17-5-9-19(10-6-17)25(33)34)13-22-24(32)29-26(35)31(22)16-18-7-11-20(27)12-8-18/h5-14H,2-4,15-16H2,1H3,(H,33,34)(H,29,32,35)/b22-13-", "smiles": "CCCCc1ncc(\\C=C\\2/N(Cc3ccc(Cl)cc3)C(=O)NC2=O)n1Cc4ccc(cc4)C(=O)O"}, {"compound_id": 3226855, "pref_name": "1,3-DIMETHYLCYCLOPENTENE", "inchikey": "QIIAONVJAUZQQR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12/c1-6-3-4-7(2)5-6/h5-6H,3-4H2,1-2H3", "smiles": "C1=C(C)CCC1C"}, {"compound_id": 3208579, "pref_name": "DL-3-(2-FLUOROPHENYL)ALANINE", "inchikey": "NYCRCTMDYITATC-QMMMGPOBSA-N", "inchi": "InChI=1/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)", "smiles": "O=C(O)C(N)CC=1C=CC=CC1F"}, {"compound_id": 3459487, "pref_name": "2-(5-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-3-(4-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)THIAZOL-4(5H)-ONE", "inchikey": "GKWDCSUNYFFLSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN5O3S/c1-12-2-7-17-14(8-12)9-16(21(23)24-17)19-10-18(13-3-5-15(6-4-13)28(30)31)26-27(19)22-25-20(29)11-32-22/h2-9,19H,10-11H2,1H3", "smiles": "Cc1ccc2nc(Cl)c(cc2c1)C3CC(=NN3C4=NC(=O)CS4)c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3225403, "pref_name": "5-ACETYL-2,3-DIHYDRO-1,4-THIAZINE", "inchikey": "CVSDWQMCDSGZPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h2-4H2,1H3", "smiles": "CC(=O)C1=CSCCN1"}, {"compound_id": 3199513, "pref_name": "(((PHENYLMETHOXY)METHOXY)METHOXY)METHANOL", "inchikey": "VSPMOFKIMQJPCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c11-7-13-9-14-8-12-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2", "smiles": "OCOCOCOCc1ccccc1"}, {"compound_id": 3253172, "pref_name": "BENZENE, 1-(1,1-DIMETHYLETHYL)-4-METHOXY-", "inchikey": "MCUPBIBNSTXCPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5-8H,1-4H3", "smiles": "COc1ccc(cc1)C(C)(C)C"}, {"compound_id": 3443118, "pref_name": "5-METHYL-3-OXO-2-PHENYL-4-(5'-PHENYL-[1,3,4]-THIADIAZOL-2'-YL)-2,4-DIHYDRO-[1,2,4]TRIAZOLE", "inchikey": "IDIABHTUBSQWHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N5OS/c1-12-20-22(14-10-6-3-7-11-14)17(23)21(12)16-19-18-15(24-16)13-8-4-2-5-9-13/h2-11H,1H3", "smiles": "CC1=NN(C(=O)N1c2nnc(s2)c3ccccc3)c4ccccc4"}, {"compound_id": 3240462, "pref_name": "AMFENAC", "inchikey": "SOYCMDCMZDHQFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)", "smiles": "Nc1c(CC(O)=O)cccc1C(=O)c1ccccc1"}, {"compound_id": 3261568, "pref_name": "SULPHURIC ACID, LEAD SALT", "inchikey": "SMBGWMJTOOLQHN-UHFFFAOYSA-N", "inchi": "InChI=1/H2O4S.Pb.2H/c1-5(2,3)4;;;/h(H2,1,2,3,4);;;/q;+4;;/rH2O4S.H2Pb/c1-5(2,3)4;/h(H2,1,2,3,4);1H2/q;+4", "smiles": "[Pb].OS(O)(=O)=O"}, {"compound_id": 2123462, "pref_name": "CILOSTAZOL", "inchikey": "RRGUKTPIGVIEKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)", "smiles": "O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1"}, {"compound_id": 3434966, "pref_name": "2-[(4-CHLORO-2-METHYLPHENOXY)ACETOXY](FURAN-2-YL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "BYAGSIHKVNZCKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClO7P/c1-13-9-14(20)6-7-15(13)24-10-17(21)27-18(16-5-4-8-23-16)28(22)25-11-19(2,3)12-26-28/h4-9,18H,10-12H2,1-3H3", "smiles": "Cc1cc(Cl)ccc1OCC(=O)OC(c2occc2)P3(=O)OCC(C)(C)CO3"}, {"compound_id": 3235450, "pref_name": "3-\u00df,17-A-DIHYDROXY-5-A-PREGNAN-20-ONE", "inchikey": "LKQDFQLSEHWIRK-UHFFFAOYSA-N", "inchi": "InChI=1/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3", "smiles": "O=C(C)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3CCC21C"}, {"compound_id": 3448707, "pref_name": "5,6-DIMETHYL-1-(2-METHYLBENZYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "YMKONXNMRYCBLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c1-12-6-4-5-7-15(12)10-19-11-18-16-8-13(2)14(3)9-17(16)19/h4-9,11H,10H2,1-3H3", "smiles": "Cc1ccccc1Cn2cnc3cc(C)c(C)cc23"}, {"compound_id": 3209021, "pref_name": "N-BENZOYL-2'-DEOXY-5'-O-(9-PHENYL-9H-XANTHEN-9-YL)ADENOSINE", "inchikey": "WXBSDUGZASBMQA-YDLIZLEUSA-N", "inchi": "InChI=1S/C36H29N5O5/c42-27-19-31(41-22-39-32-33(37-21-38-34(32)41)40-35(43)23-11-3-1-4-12-23)46-30(27)20-44-36(24-13-5-2-6-14-24)25-15-7-9-17-28(25)45-29-18-10-8-16-26(29)36/h1-18,21-22,27,30-31,42H,19-20H2,(H,37,38,40,43)/t27-,30?,31+/m0/s1", "smiles": "O[C@H]1C[C@@H](OC1COC2(c3ccccc3)c4ccccc4Oc5ccccc25)n6cnc7c(NC(=O)c8ccccc8)ncnc67"}, {"compound_id": 3435974, "pref_name": "1-(3-CHLOROPHENYL)-3-(2-(DIETHYLAMINO)-6-METHYL-5-NITROPYRIMIDIN-4-YL)THIOUREA", "inchikey": "KBDFBGYZWCEOQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN6O2S/c1-4-22(5-2)15-18-10(3)13(23(24)25)14(20-15)21-16(26)19-12-8-6-7-11(17)9-12/h6-9H,4-5H2,1-3H3,(H2,18,19,20,21,26)", "smiles": "CCN(CC)c1nc(C)c(c(NC(=S)Nc2cccc(Cl)c2)n1)[N+](=O)[O-]"}, {"compound_id": 3206402, "pref_name": "2-THIOCYANATOETHYL DODECANOATE", "inchikey": "DXTLBEQSVNRVKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-15(17)18-12-13-19-14-16/h2-13H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCCSC#N"}, {"compound_id": 3213823, "pref_name": "N-(3-METHYLBUTYL)CYCLOHEXYLAMINE", "inchikey": "GZYFSWISUVSJGW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H23N/c1-10(2)8-9-12-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3", "smiles": "N(CCC(C)C)C1CCCCC1"}, {"compound_id": 3453580, "pref_name": "4-BROMO-N-(4-TERT-BUTYLPHENYL)-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "FWLWAESQAJCLNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20BrN3O/c1-10-13(17)14(20(5)19-10)15(21)18-12-8-6-11(7-9-12)16(2,3)4/h6-9H,1-5H3,(H,18,21)", "smiles": "Cc1nn(C)c(C(=O)Nc2ccc(cc2)C(C)(C)C)c1Br"}, {"compound_id": 3251721, "pref_name": "C14 ALCOHOL, 4 EO, 4 PO", "inchikey": "DRXMZSSQDDYQOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-39-27-31(2)41-29-33(4)43-30-34(5)42-28-32(3)40-26-25-38-24-23-37-22-21-36-20-18-35/h31-35H,6-30H2,1-5H3", "smiles": "CCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3249573, "pref_name": "4-(2-NAPHTHYLAMINO)PHENOL", "inchikey": "RACMGQBQYYWANW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO/c18-16-9-7-14(8-10-16)17-15-6-5-12-3-1-2-4-13(12)11-15/h1-11,17-18H", "smiles": "Oc1ccc(Nc2ccc3ccccc3c2)cc1"}, {"compound_id": 3452004, "pref_name": "(S)-4-(5-(FURAN-2-YL)-3-(3-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "DQAGVDGCJHKYNM-SFHVURJKSA-N", "inchi": "InChI=1S/C19H17N3O4S/c20-27(24,25)16-8-6-14(7-9-16)22-18(19-5-2-10-26-19)12-17(21-22)13-3-1-4-15(23)11-13/h1-11,18,23H,12H2,(H2,20,24,25)/t18-/m0/s1", "smiles": "NS(=O)(=O)c1ccc(cc1)N2N=C(C[C@H]2c3occc3)c4cccc(O)c4"}, {"compound_id": 3199009, "pref_name": "OCTYL ACETATE", "inchikey": "YLYBTZIQSIBWLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3", "smiles": "CCCCCCCCOC(C)=O"}, {"compound_id": 3460719, "pref_name": "3-(4-(5-(4-CHLOROPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "GQAYDIBIXLQFGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H23ClN4O2/c1-20-33-27-10-6-5-9-26(27)31(38)35(20)25-17-13-23(14-18-25)30(37)36-29(22-11-15-24(32)16-12-22)19-28(34-36)21-7-3-2-4-8-21/h2-18,29H,19H2,1H3", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(cc3)C(=O)N4N=C(CC4c5ccc(Cl)cc5)c6ccccc6"}, {"compound_id": 3429064, "pref_name": "(E)-1,3-DIFLUORO-5-(4-FLUOROSTYRYL)BENZENE ", "inchikey": "AISCLLWJTMIDPD-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H9F3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9H/b2-1+", "smiles": "Fc1ccc(\\C=C\\c2cc(F)cc(F)c2)cc1"}, {"compound_id": 3210904, "pref_name": "4-(BENZOYLAMINO)-2-METHOXY-5-METHYLBENZENEDIAZONIUM TETRACHLOROZINCATE (2:1)", "inchikey": "KIWIFIXMWIMRBZ-UHFFFAOYSA-L", "inchi": "InChI=1/2C15H13N3O2.4ClH.Zn/c2*1-10-8-13(18-16)14(20-2)9-12(10)17-15(19)11-6-4-3-5-7-11;;;;;/h2*3-9H,1-2H3;4*1H;/q;;;;;;+2/p-2/r2C15H13N3O2.Cl4Zn/c2*1-10-8-13(18-16)14(20-2)9-12(10)17-15(19)11-6-4-3-5-7-11;1-5(2,3)4/h2*3-9H,1-2H3;/q;;-2/p+2", "smiles": "COc1cc(NC(=O)c2ccccc2)c(C)cc1[N+]#N.COc3cc(NC(=O)c4ccccc4)c(C)cc3[N+]#N.Cl[Zn-2](Cl)(Cl)Cl"}, {"compound_id": 3450021, "pref_name": "N-2-(BENZOIC ACID CINNAMYL ESTER)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "WYGBDAHBATXKPV-RMKNXTFCSA-N", "inchi": "InChI=1S/C23H19NO4S/c25-17-12-13-19(21(26)15-17)22(29)24-20-11-5-4-10-18(20)23(27)28-14-6-9-16-7-2-1-3-8-16/h1-13,15,25-26H,14H2,(H,24,29)/b9-6+", "smiles": "Oc1ccc(C(=S)Nc2ccccc2C(=O)OC\\C=C\\c3ccccc3)c(O)c1"}, {"compound_id": 2318953, "pref_name": "DYCLONINE", "inchikey": "BZEWSEKUUPWQDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3", "smiles": "CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1"}, {"compound_id": 2124726, "pref_name": "NALOXONE HYDROCHLORIDE", "inchikey": "RGPDIGOSVORSAK-STHHAXOLSA-N", "inchi": "InChI=1S/C19H21NO4.ClH/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;/h2-4,14,17,21,23H,1,5-10H2;1H/t14-,17+,18+,19-;/m1./s1", "smiles": "C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl"}, {"compound_id": 2320850, "pref_name": "METHYLATROPINE", "inchikey": "PIPAJLPNWZMYQA-KNCRFDSUSA-N", "inchi": "InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16+,17?", "smiles": "C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2"}, {"compound_id": 3445189, "pref_name": "6-(3-(4-(4-FLUOROPHENYL)PIPERAZIN-1-YL)-2-HYDROXYPROPYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "XELUQPAHRGWIAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O3S2/c20-13-1-3-14(4-2-13)22-7-5-21(6-8-22)11-15(24)12-23-18(25)16-17(19(23)26)28-10-9-27-16/h1-4,15,24H,5-12H2", "smiles": "OC(CN1CCN(CC1)c2ccc(F)cc2)CN3C(=O)C4=C(SCCS4)C3=O"}, {"compound_id": 3228867, "pref_name": "1-(2H-1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)PROPAN-1-ONE", "inchikey": "VKEQBMCRQDSRET-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3", "smiles": "CNC(C)C(=O)c1ccc2OCOc2c1"}, {"compound_id": 3209256, "pref_name": "[D\u2010ASP\u00b3,DMADDA5]MC\u2010LR", "inchikey": "FYRAXCGEXQMBHA-RHFXSWBISA-N", "inchi": "InChI=1S/C47H70N10O12/c1-25(2)21-35-44(65)56-36(46(68)69)24-38(59)52-33(15-12-20-50-47(48)49)43(64)53-32(17-16-26(3)22-27(4)37(58)23-31-13-10-9-11-14-31)28(5)40(61)54-34(45(66)67)18-19-39(60)57(8)30(7)42(63)51-29(6)41(62)55-35/h9-11,13-14,16-17,22,25,27-29,32-37,58H,7,12,15,18-21,23-24H2,1-6,8H3,(H,51,63)(H,52,59)(H,53,64)(H,54,61)(H,55,62)(H,56,65)(H,66,67)(H,68,69)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,29+,32-,33-,34+,35-,36+,37-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@@H](O)Cc1ccccc1"}, {"compound_id": 3433726, "pref_name": "HEPTYLACETATE", "inchikey": "ZCZSIDMEHXZRLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3", "smiles": "CCCCCCCOC(=O)C"}, {"compound_id": 3442242, "pref_name": "N-(2-CHLOROPHENYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "JOPSZJCMGODNIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClF3N3/c1-11-9-14(12-5-4-6-13(10-12)18(20,21)22)17(25-24-11)23-16-8-3-2-7-15(16)19/h2-10H,1H3,(H,23,25)", "smiles": "Cc1cc(c(Nc2ccccc2Cl)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3446462, "pref_name": "DIETHYL 4,4'-(3-PHENYL-1,8-NAPHTHYRIDINE-2,7-DIYL)DIPIPERAZINE-1-CARBOXYLATE", "inchikey": "RINRJMGSHDKMIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H34N6O4/c1-3-37-27(35)33-16-12-31(13-17-33)24-11-10-22-20-23(21-8-6-5-7-9-21)26(30-25(22)29-24)32-14-18-34(19-15-32)28(36)38-4-2/h5-11,20H,3-4,12-19H2,1-2H3", "smiles": "CCOC(=O)N1CCN(CC1)c2ccc3cc(c4ccccc4)c(nc3n2)N5CCN(CC5)C(=O)OCC"}, {"compound_id": 2320903, "pref_name": "FARAMPATOR", "inchikey": "XFVRBYKKGGDPAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2", "smiles": "O=C(c1ccc2nonc2c1)N1CCCCC1"}, {"compound_id": 3252306, "pref_name": "(1-HYDROXYCYCLOPENTYL)PHENYLACETIC ACID", "inchikey": "MHVVPVXRMHIATI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O3/c14-12(15)11(10-6-2-1-3-7-10)13(16)8-4-5-9-13/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)", "smiles": "O=C(O)C(C=1C=CC=CC1)C2(O)CCCC2"}, {"compound_id": 3448327, "pref_name": "6-BROMO-7-CYCLOHEXYL-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "CABNQZGSSCOVCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrN2O2/c18-13-12(10-6-2-1-3-7-10)16(21)17(22)15-14(13)19-11-8-4-5-9-20(11)15/h4-5,8-10H,1-3,6-7H2", "smiles": "BrC1=C(C2CCCCC2)C(=O)C(=O)c3c1nc4ccccn34"}, {"compound_id": 3228064, "pref_name": "[1,1'-BIPHENYL]-4-CARBOXYLIC ACID", "inchikey": "NNJMFJSKMRYHSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)", "smiles": "OC(=O)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3251009, "pref_name": "1-ETHYL-3-(3'-DIMETHYLAMINOPROPYL)CARBODIIMIDE", "inchikey": "LMDZBCPBFSXMTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N3/c1-4-9-8-10-6-5-7-11(2)3/h4-7H2,1-3H3", "smiles": "CCN=C=NCCCN(C)C"}, {"compound_id": 3247072, "pref_name": "PROPYL UNDEC-10-ENOATE", "inchikey": "WSIZDNPFIBZART-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-14(15)16-13-4-2/h3H,1,4-13H2,2H3", "smiles": "CCCOC(=O)CCCCCCCCC=C"}, {"compound_id": 3459733, "pref_name": "4-(4-BROMOPHENYL)-5-(4-CHLOROPHENYL)-2-(PYRROLIDIN-1-YLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "PKTLLILSPFBESW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18BrClN4S/c20-15-5-9-17(10-6-15)25-18(14-3-7-16(21)8-4-14)22-24(19(25)26)13-23-11-1-2-12-23/h3-10H,1-2,11-13H2", "smiles": "Clc1ccc(cc1)C2=NN(CN3CCCC3)C(=S)N2c4ccc(Br)cc4"}, {"compound_id": 3439097, "pref_name": "TRIMETHOPRIM MALEIC ACID SALT", "inchikey": "INJBQHPKOUHXSH-BTJKTKAUSA-N", "inchi": "InChI=1S/C14H18N4O3.C4H4O4/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;5-3(6)1-2-4(7)8/h5-7H,4H2,1-3H3,(H4,15,16,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.OC(=O)\\C=C/C(=O)O"}, {"compound_id": 3257454, "pref_name": "NORETHYLMORPHINE", "inchikey": "YCZKZYXHGKGDNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO3/c1-2-21-14-6-3-10-9-12-11-4-5-13(20)17-18(11,7-8-19-12)15(10)16(14)22-17/h3-6,11-13,17,19-20H,2,7-9H2,1H3", "smiles": "CCOc1ccc2CC3C4C=CC(C5C4(CCN3)c2c1O5)O"}, {"compound_id": 3444166, "pref_name": "N-{2-[(5-DIMETHYLAMINOMETHYLFURAN-2-YL)METHYLTHIO]ETHYL}-N'-METHYLTHIOUREA", "inchikey": "DQHVMLLITBEHPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N3OS2/c1-13-12(17)14-6-7-18-9-11-5-4-10(16-11)8-15(2)3/h4-5H,6-9H2,1-3H3,(H2,13,14,17)", "smiles": "CNC(=S)NCCSCc1oc(CN(C)C)cc1"}, {"compound_id": 3243392, "pref_name": "IXERIN F", "inchikey": "GHVUDSYPMZZROW-NOYJVBPASA-N", "smiles": "C[C@H]1[C@@H]2C[C@H](C(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O"}, {"compound_id": 3211402, "pref_name": "TRIMETOZINE", "inchikey": "XWVOEFLBOSSYGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)C(=O)N1CCOCC1"}, {"compound_id": 3260518, "pref_name": "1-BROMO-4-CYCLOHEXYLBENZENE", "inchikey": "LVIJLEREXMVRAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2", "smiles": "Brc1ccc(cc1)C1CCCCC1"}, {"compound_id": 3427305, "pref_name": "(2R,3R,4S,5R)-2-(6-(4-BROMOBENZYLTHIO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "MGCMVGTZTCDFSS-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H17BrN4O4S/c18-10-3-1-9(2-4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(Br)cc4)ncnc23"}, {"compound_id": 2126684, "pref_name": "FASUDIL HYDROCHLORIDE", "inchikey": "LFVPBERIVUNMGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O2S.ClH/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14;/h1,3-5,7,11,15H,2,6,8-10H2;1H", "smiles": "Cl.O=S(=O)(c1cccc2cnccc12)N1CCCNCC1"}, {"compound_id": 3447121, "pref_name": "SENECIVERNINE", "inchikey": "PKTONOKIJFFFTO-KSZJFAHPSA-N", "inchi": "InChI=1S/C19H27NO4/c1-11-12(2)17(21)24-15-7-9-20-8-6-14(16(15)20)10-23-18(22)19(4,5)13(11)3/h6,11,13,15-16H,2,7-10H2,1,3-5H3/t11-,13+,15+,16+/m0/s1", "smiles": "C[C@@H]1[C@@H](C)C(C)(C)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C1=C)[C@@H]23"}, {"compound_id": 3226009, "pref_name": "DOCOSYL STEARATE", "inchikey": "SRKUMCYSWLWLLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3193546, "pref_name": "DISODIUM 1-AMINO-4-[[4-[(2-BROMO-1-OXOALLYL)AMINO]-2-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "BCENAVMKNRCXMQ-UHFFFAOYSA-L", "inchi": "InChI=1/C23H16BrN3O9S2.2Na/c1-10(24)23(30)26-11-6-7-14(16(8-11)37(31,32)33)27-15-9-17(38(34,35)36)20(25)19-18(15)21(28)12-4-2-3-5-13(12)22(19)29;;/h2-9,27H,1,25H2,(H,26,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-])C(Br)=C"}, {"compound_id": 2318751, "pref_name": "DAGROCORAT", "inchikey": "QJJBNCHSWFGXML-KEKPKEOLSA-N", "inchi": "InChI=1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1", "smiles": "Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1"}, {"compound_id": 3214526, "pref_name": "SUCCINIC ACID, DIPROPYL ESTER", "inchikey": "SZHZCPHKDJWHNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-8H2,1-2H3", "smiles": "CCCOC(=O)CCC(=O)OCCC"}, {"compound_id": 3431587, "pref_name": "ISONICOTINIC ACID [1-(4-NITRO-PHENYL)-ETHYLIDENE]-HYDRAZIDE ", "inchikey": "ZDHZAWSWTRADET-MHWRWJLKSA-N", "inchi": "InChI=1S/C14H12N4O3/c1-10(11-2-4-13(5-3-11)18(20)21)16-17-14(19)12-6-8-15-9-7-12/h2-9H,1H3,(H,17,19)/b16-10+", "smiles": "C\\C(=N/NC(=O)c1ccncc1)\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3225257, "pref_name": "4-HYDROXYDEBRISOQUINE", "inchikey": "AKFURXZANOMQBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13/h1-4,9,14H,5-6H2,(H3,11,12)", "smiles": "c1ccc2c(c1)CN(CC2O)C(=N)N"}, {"compound_id": 2322408, "pref_name": "OXI-4503", "inchikey": "GSOXMQLWUDQTNT-WAYWQWQTSA-N", "inchi": "InChI=1S/C18H22O12P2/c1-25-13-8-7-12(16(29-31(19,20)21)18(13)30-32(22,23)24)6-5-11-9-14(26-2)17(28-4)15(10-11)27-3/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24)/b6-5-", "smiles": "COc1cc(/C=C\\c2ccc(OC)c(OP(=O)(O)O)c2OP(=O)(O)O)cc(OC)c1OC"}, {"compound_id": 2127872, "pref_name": "POLIHEXANIDE", "inchikey": "VAZJLPXFVQHDFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N5/c1-2-3-4-5-6-12-8(11)13-7(9)10/h2-6H2,1H3,(H6,9,10,11,12,13)", "smiles": "CCCCCCNC(=N)NC(=N)N"}, {"compound_id": 3247519, "pref_name": "4-IODOAMPHETAMINE", "inchikey": "VZPKOWYCGWOYRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3", "smiles": "CC(CC1=CC=C(C=C1)I)N"}, {"compound_id": 3433214, "pref_name": "O,O-DIMETHYL ALPHA-(4-CHLOROPHENOXYACETOXY)-3-NITROBENZYLPHOSPHONATE", "inchikey": "KUBFTOVMFGRMGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClNO8P/c1-24-28(23,25-2)17(12-4-3-5-14(10-12)19(21)22)27-16(20)11-26-15-8-6-13(18)7-9-15/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3244532, "pref_name": "PURINE, 6-(BENZYLTHIO)-", "inchikey": "ULIQGBPQLPCTAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4S/c1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12/h1-5,7-8H,6H2,(H,13,14,15,16)", "smiles": "C(Sc1ncnc2c1[nH]cn2)c1ccccc1"}, {"compound_id": 3442333, "pref_name": "PHILANTHOTOXIN 334", "inchikey": "IEZIMVPEYHHJBM-NRFANRHFSA-N", "inchi": "InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-15-5-14-25-13-4-3-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1", "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCNCCCCN"}, {"compound_id": 3251651, "pref_name": "4-HYDROXYANTIPYRINE", "inchikey": "SKVPTPMWXJSBTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3", "smiles": "Cc1c(O)c(=O)n(-c2ccccc2)n1C"}, {"compound_id": 3219543, "pref_name": "9-DECEN-1-OL, 1-PROPANOATE", "inchikey": "HAZMLFDAVHDYKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-15-13(14)4-2/h3H,1,4-12H2,2H3", "smiles": "CCC(=O)OCCCCCCCCC=C"}, {"compound_id": 3448887, "pref_name": "(3AS,5AS,6R,9AR,9BS)-6,9A-DIHYDROXY-5A,9-DIMETHYL-3-METHYLENE-3A,4,5,5A,6,7,9A,9B-OCTAHYDRONAPHTHO[1,2-B]FURAN-2(3H)-ONE", "inchikey": "CPUCZNNPQVOFLK-XXUMUBMXSA-N", "inchi": "InChI=1S/C15H20O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h4,10-12,16,18H,2,5-7H2,1,3H3/t10-,11+,12-,14-,15-/m0/s1", "smiles": "CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@]12O"}, {"compound_id": 3453251, "pref_name": "N-(4-ISOPROPYLBENZYLIDENE)-3-CYCLOHEXYLPROPIONIC ACID HYDRAZIDE", "inchikey": "BXDLQJJEKKTORC-ZHZULCJRSA-N", "inchi": "InChI=1S/C19H28N2O/c1-15(2)18-11-8-17(9-12-18)14-20-21-19(22)13-10-16-6-4-3-5-7-16/h8-9,11-12,14-16H,3-7,10,13H2,1-2H3,(H,21,22)/b20-14-", "smiles": "CC(C)c1ccc(\\C=N/NC(=O)CCC2CCCCC2)cc1"}, {"compound_id": 3230706, "pref_name": "2-TRIFLUOROMETHYLBENZENESULPHONYL CHLORIDE", "inchikey": "ZIZGWNOAHUCACM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-4-2-1-3-5(6)7(9,10)11/h1-4H", "smiles": "FC(F)(F)c1ccccc1S(Cl)(=O)=O"}, {"compound_id": 3259860, "pref_name": "3,3'-(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS[2,5-BIS(P-NITROPHENYL)-2H-TETRAZOLIUM] DICHLORIDE", "inchikey": "QRQUSFPENQNKGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H28N12O10/c1-61-37-23-27(7-21-35(37)47-43-39(25-3-9-31(10-4-25)49(53)54)41-45(47)29-13-17-33(18-14-29)51(57)58)28-8-22-36(38(24-28)62-2)48-44-40(26-5-11-32(12-6-26)50(55)56)42-46(48)30-15-19-34(20-16-30)52(59)60/h3-24H,1-2H3/q+2", "smiles": "[Cl-].[Cl-].COc1cc(ccc1[n+]2nc(nn2c3ccc(cc3)[N+]([O-])=O)c4ccc(cc4)[N+]([O-])=O)c5ccc(c(OC)c5)[n+]6nc(nn6c7ccc(cc7)[N+]([O-])=O)c8ccc(cc8)[N+]([O-])=O"}, {"compound_id": 2124716, "pref_name": "NABUMETONE", "inchikey": "BLXXJMDCKKHMKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3", "smiles": "COc1ccc2cc(CCC(C)=O)ccc2c1"}, {"compound_id": 3450828, "pref_name": "2-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-4,5,6,7-TETRAHYDROBENZO[D]ISOTHIAZOL-3(2H)-ONE", "inchikey": "VEISPIBIYASXDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClF3NOS/c15-8-5-6-11(10(7-8)14(16,17)18)19-13(20)9-3-1-2-4-12(9)21-19/h5-7H,1-4H2", "smiles": "FC(F)(F)c1cc(Cl)ccc1N2SC3=C(CCCC3)C2=O"}, {"compound_id": 3214772, "pref_name": "7-CHLORO-3,3-DIMETHYLINDAN-5-OL", "inchikey": "XDXVRAOZMUSNFK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13ClO/c1-11(2)4-3-8-9(11)5-7(13)6-10(8)12/h5-6,13H,3-4H2,1-2H3", "smiles": "ClC1=CC(O)=CC2=C1CCC2(C)C"}, {"compound_id": 3242144, "pref_name": "DISODIUM 4-AMINO-3,6-BIS[[4-[(2,4-DIAMINOPHENYL)AZO]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "UZZFFIUHUDOYPS-UHFFFAOYSA-L", "inchi": "InChI=1/C34H29N13O7S2.2Na/c35-18-1-11-26(24(37)15-18)44-40-20-3-7-22(8-4-20)42-46-32-28(55(49,50)51)13-17-14-29(56(52,53)54)33(34(48)30(17)31(32)39)47-43-23-9-5-21(6-10-23)41-45-27-12-2-19(36)16-25(27)38;;/h1-16,48H,35-39H2,(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(N=NC4=CC=C(N)C=C4N)C=C3)C(N)=C2C(O)=C1N=NC5=CC=C(N=NC6=CC=C(N)C=C6N)C=C5)S(=O)(=O)[O-]"}, {"compound_id": 3218173, "pref_name": "3-ETHYLHEPTYL 6-METHYLOCTYL PHTHALATE", "inchikey": "NYYCJHCPPINKEF-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-5-8-15-22(7-3)18-20-30-26(28)24-17-12-11-16-23(24)25(27)29-19-13-9-10-14-21(4)6-2/h11-12,16-17,21-22H,5-10,13-15,18-20H2,1-4H3", "smiles": "O=C(OCCCCCC(C)CC)C=1C=CC=CC1C(=O)OCCC(CC)CCCC"}, {"compound_id": 3432729, "pref_name": "N'-(4-METHYLBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "IOCMMFJXHNVXLH-MHWRWJLKSA-N", "inchi": "InChI=1S/C14H13N3O/c1-11-2-4-12(5-3-11)10-16-17-14(18)13-6-8-15-9-7-13/h2-10H,1H3,(H,17,18)/b16-10+", "smiles": "Cc1ccc(\\C=N\\NC(=O)c2ccncc2)cc1"}, {"compound_id": 3451980, "pref_name": "N-FURFURYLIDENE-P-ANISIDINE", "inchikey": "WAWJOIUQEZYIAH-UKTHLTGXSA-N", "inchi": "InChI=1S/C12H11NO2/c1-14-11-6-4-10(5-7-11)13-9-12-3-2-8-15-12/h2-9H,1H3/b13-9+", "smiles": "COc1ccc(cc1)\\N=C\\c2occc2"}, {"compound_id": 3445814, "pref_name": "N-CHLOROACETYL-3,5-DIMETHYL-2,6-BIS(P-METHOXYPHENYL)PIPERIDIN-4-ONE", "inchikey": "BBZZNMYUAVPSEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26ClNO4/c1-14-21(16-5-9-18(28-3)10-6-16)25(20(26)13-24)22(15(2)23(14)27)17-7-11-19(29-4)12-8-17/h5-12,14-15,21-22H,13H2,1-4H3", "smiles": "COc1ccc(cc1)C2C(C)C(=O)C(C)C(N2C(=O)CCl)c3ccc(OC)cc3"}, {"compound_id": 3442746, "pref_name": "N-{2-[2-(3,4-DIMETHOXY-PHENYL)-ETHYL]-1,3-DIOXO-2,3,3A,4,9,10-HEXAHYDRO-1H-2,9,10A-TRIAZA-CYCLOPENTA[B]FLUOREN-10-YLMETHYL}-2-(4-METHOXY-PHENYL)-ACETAMIDE", "inchikey": "ZVRXSAFMIKPNDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34N4O6/c1-41-22-11-8-20(9-12-22)17-30(38)34-19-27-31-24(23-6-4-5-7-25(23)35-31)18-26-32(39)36(33(40)37(26)27)15-14-21-10-13-28(42-2)29(16-21)43-3/h4-13,16,26-27,35H,14-15,17-19H2,1-3H3,(H,34,38)", "smiles": "COc1ccc(CC(=O)NCC2N3C(Cc4c2[nH]c5ccccc45)C(=O)N(CCc6ccc(OC)c(OC)c6)C3=O)cc1"}, {"compound_id": 3429124, "pref_name": "HYMENIALDISINE", "inchikey": "ATBAETXFFCOZOY-DAXSKMNVSA-N", "inchi": "InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)/b7-4-", "smiles": "NC1=NC(=O)\\C(=C\\2/CCNC(=O)c3[nH]c(Br)cc23)\\N1"}, {"compound_id": 3207912, "pref_name": "1-(2,6-XYLYL)BIGUANIDE", "inchikey": "HPDCRAOWFOIELP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15N5/c1-6-4-3-5-7(2)8(6)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)", "smiles": "N=C(N)NC(=N)NC=1C(=CC=CC1C)C"}, {"compound_id": 3225103, "pref_name": "6-PROPOXYBENZOTHIAZOL-2-AMINE", "inchikey": "QJWBDYBQSKYQKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2OS/c1-2-5-13-7-3-4-8-9(6-7)14-10(11)12-8/h3-4,6H,2,5H2,1H3,(H2,11,12)", "smiles": "CCCOc1ccc2nc(N)sc2c1"}, {"compound_id": 3452476, "pref_name": "N,N-DIETHYL-6-METHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "IIQDAXNYTKPFJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N5/c1-4-20(5-2)15-14-11-17-21(13-9-7-6-8-10-13)16(14)19-12(3)18-15/h6-11H,4-5H2,1-3H3", "smiles": "CCN(CC)c1nc(C)nc2c1cnn2c3ccccc3"}, {"compound_id": 3450896, "pref_name": "N-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYL]-N'-(4-CHLORO-6-METHYLPYRIMIDIN-2-YL)THIOUREA", "inchikey": "JBTMQTICLLBTNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl3N5O2S/c1-7-5-12(20)22-16(21-7)24-17(28)23-15(26)13-8(2)27-25-14(13)10-4-3-9(18)6-11(10)19/h3-6H,1-2H3,(H2,21,22,23,24,26,28)", "smiles": "Cc1cc(Cl)nc(NC(=S)NC(=O)c2c(C)onc2c3ccc(Cl)cc3Cl)n1"}, {"compound_id": 3443468, "pref_name": "ALDEHYDO-D-ARABINOSE{7-METHYL-1HPYRAZOLO[3,4-B]QUINOLINE-3-YL}IMINE", "inchikey": "CLNQSGMKRXHVCA-UJKDKDDDSA-N", "inchi": "InChI=1S/C17H18N4O5/c1-9-2-3-10-5-11-16(20-21-17(11)19-12(10)4-9)18-8-26-7-14(24)15(25)13(23)6-22/h2-6,8,13-15,23-25H,7H2,1H3,(H,19,20,21)/b18-8+/t13-,14-,15+/m1/s1", "smiles": "Cc1ccc2cc3c(\\N=C\\OC[C@@H](O)[C@@H](O)[C@H](O)C=O)n[nH]c3nc2c1"}, {"compound_id": 3218705, "pref_name": "4-HEXYL-4'-CYANOBIPHENYL", "inchikey": "VADSDVGLFDVIMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7-14H,2-6H2,1H3", "smiles": "CCCCCCc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3205231, "pref_name": "4-HEXYLANILINE", "inchikey": "OVEMTTZEBOCJDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10H,2-6,13H2,1H3", "smiles": "CCCCCCc1ccc(N)cc1"}, {"compound_id": 3246978, "pref_name": "C.I. SOLVENT RED 140", "inchikey": "OALHHIHQOFIMEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H", "smiles": "Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C22OC(=O)c3ccccc23)c1I"}, {"compound_id": 3262398, "pref_name": "SODIUM", "inchikey": "HKGIEHKHLCIXAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H29ClN12O19S6.Na/c35-31-41-33(38-17-1-3-18(4-2-17)44-46-26-14-22(36)28(70(58,59)60)15-30(26)72(64,65)66-7-8-67(49,50)51)43-34(42-31)39-19-5-6-23(24(11-19)40-32(37)48)45-47-25-13-21-16(10-29(25)71(61,62)63)9-20(68(52,53)54)12-27(21)69(55,56)57;/h1-6,9-15H,7-8,36H2,(H3,37,40,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,38,39,41,42,43);/q;+1", "smiles": "c1cc(c(cc1N=c1nc(Cl)nc([nH]1)/N=N/c1cc(c(cc1S(=O)(=O)OCCS(=O)(=O)[O-])S(=O)(=O)[O-])N)NC(=N)[O-])/N=N/c1cc2c(cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])cc1S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+]"}, {"compound_id": 3228151, "pref_name": "3-(BROMO-4-METHOXYPHENYL)PROPIONIC\u00c2\u00a0ACID", "inchikey": "FIUFLISGGHNPSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)", "smiles": "COc1ccc(CCC(O)=O)cc1"}, {"compound_id": 3448239, "pref_name": "5-METHYL-2-(2-IODOBENZOYL)-3(2H)-ISOXAZOLONE", "inchikey": "FOGKRRWUIDTODH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8INO3/c1-7-6-10(14)13(16-7)11(15)8-4-2-3-5-9(8)12/h2-6H,1H3", "smiles": "CC1=CC(=O)N(O1)C(=O)c2ccccc2I"}, {"compound_id": 3255150, "pref_name": "6-(9-CARBOXY-1-NONENYL)-4,5-DIHEXYLCYCLOHEX-2-ENE-1-OCTANOIC ACID", "inchikey": "CIRMGZKUSBCWRL-UHFFFAOYSA-N", "inchi": "InChI=1/C36H64O4/c1-3-5-7-17-23-31-29-30-32(24-18-13-12-16-22-28-36(39)40)34(33(31)25-19-8-6-4-2)26-20-14-10-9-11-15-21-27-35(37)38/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40)", "smiles": "O=C(O)CCCCCCCC=CC1C(C=CC(CCCCCC)C1CCCCCC)CCCCCCCC(=O)O"}, {"compound_id": 3235478, "pref_name": "S-[2-[(6-ETHOXY-2-BENZOTHIAZOLYL)AMINO]-2-OXOETHYL] ETHANETHIOATE", "inchikey": "VACOUTTXFKATCV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14N2O3S2/c1-3-18-9-4-5-10-11(6-9)20-13(14-10)15-12(17)7-19-8(2)16/h4-6H,3,7H2,1-2H3,(H,14,15,17)", "smiles": "O=C(SCC(=O)NC1=NC=2C=CC(OCC)=CC2S1)C"}, {"compound_id": 3244889, "pref_name": "2,4,5,6-TETRACHLOROBENZENE-1,3-DICARBOXYLIC ACID", "inchikey": "UVGODUOYFYEIGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h(H,13,14)(H,15,16)", "smiles": "OC(=O)c1c(Cl)c(Cl)c(Cl)c(C(O)=O)c1Cl"}, {"compound_id": 3453681, "pref_name": "(E)-(2-(((1-(3,4-DICHLOROPHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)(1-METHYL-1H-IMIDAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "LEPGQQUCWXKTBY-JYWLPQALSA-N", "inchi": "InChI=1S/C21H19Cl2N5O/c1-14(15-8-9-18(22)19(23)12-15)26-25-13-16-6-4-5-7-17(16)20(27-29-3)21-24-10-11-28(21)2/h4-13H,1-3H3/b25-13+,26-14-,27-20+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\N=C(\\C)/c2ccc(Cl)c(Cl)c2)\\c3nccn3C"}, {"compound_id": 3435891, "pref_name": "N,N'-(PROPANE-1,3-DIYL)BIS(3-METHYLBENZENESULFONAMIDE)", "inchikey": "VACKDPMKHFRMEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O4S2/c1-14-6-3-8-16(12-14)24(20,21)18-10-5-11-19-25(22,23)17-9-4-7-15(2)13-17/h3-4,6-9,12-13,18-19H,5,10-11H2,1-2H3", "smiles": "Cc1cccc(c1)S(=O)(=O)NCCCNS(=O)(=O)c2cccc(C)c2"}, {"compound_id": 3459210, "pref_name": "17-(2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)-17-AZAPENTACYCLO[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]NONADECA-2,4,6,9(14),10,12-HEXAENE-16,18-DIONE", "inchikey": "HLPXLTCRPSYKFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N2O2/c1-26(2)13-15(14-27(3,4)28-26)29-24(30)22-20-16-9-5-6-10-17(16)21(23(22)25(29)31)19-12-8-7-11-18(19)20/h5-12,15,20-23,28H,13-14H2,1-4H3", "smiles": "CC1(C)CC(CC(C)(C)N1)N2C(=O)C3C(C4c5ccccc5C3c6ccccc46)C2=O"}, {"compound_id": 3193730, "pref_name": "3,5-DIMETHOXYSALICYLIC ACID", "inchikey": "YDIHHJUFULIFNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O5/c1-13-5-3-6(9(11)12)8(10)7(4-5)14-2/h3-4,10H,1-2H3,(H,11,12)", "smiles": "COc1cc(C(=O)O)c(O)c(OC)c1"}, {"compound_id": 3224875, "pref_name": "2-BUTENAL, 2-[(ACETYLOXY)METHYL]-", "inchikey": "SPMALVQSPLOCPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O3/c1-3-7(4-8)5-10-6(2)9/h3-4H,5H2,1-2H3/b7-3-", "smiles": "C/C=C(COC(=O)C)/C=O"}, {"compound_id": 3458901, "pref_name": "7-AMINO-5-(3-METHYL-THIOPHEN-2-YL)-2,4-DIOXO-1,3,4,5-TETRAHYDRO-2H-PYRANO[2,3-D]PYRIMIDINE-6-CARBONITRILE", "inchikey": "MGTAJJHFODOHOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O3S/c1-5-2-3-21-9(5)7-6(4-14)10(15)20-12-8(7)11(18)16-13(19)17-12/h2-3,7H,15H2,1H3,(H2,16,17,18,19)", "smiles": "Cc1ccsc1C2C(=C(N)OC3=C2C(=O)NC(=O)N3)C#N"}, {"compound_id": 3443024, "pref_name": "(E)-N'-(4-FLUOROBENZYLIDENE)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "BFTLCCGJLQTDAF-WSDLNYQXSA-N", "inchi": "InChI=1S/C20H15FN6OS/c21-16-10-8-14(9-11-16)12-22-23-19(28)13-29-20-24-25-26-27(20)18-7-3-5-15-4-1-2-6-17(15)18/h1-12H,13H2,(H,23,28)/b22-12+", "smiles": "Fc1ccc(\\C=N\\NC(=O)CSc2nnnn2c3cccc4ccccc34)cc1"}, {"compound_id": 3454122, "pref_name": "4-METHYL-N-(1-(PYRROLIDIN-1-YL)HEPTYLIDENE)BENZENESULFONAMIDE", "inchikey": "YWKQJNIMRMOVTP-HNENSFHCSA-N", "inchi": "InChI=1S/C18H28N2O2S/c1-3-4-5-6-9-18(20-14-7-8-15-20)19-23(21,22)17-12-10-16(2)11-13-17/h10-13H,3-9,14-15H2,1-2H3/b19-18-", "smiles": "CCCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N2CCCC2"}, {"compound_id": 3204029, "pref_name": "BIS(TERT-BUTYL) L-GLUTAMATE", "inchikey": "NTUGPDFKMVHCCJ-VIFPVBQESA-N", "inchi": "InChI=1/C13H25NO4/c1-12(2,3)17-10(15)8-7-9(14)11(16)18-13(4,5)6/h9H,7-8,14H2,1-6H3", "smiles": "O=C(OC(C)(C)C)CCC(N)C(=O)OC(C)(C)C"}, {"compound_id": 3446812, "pref_name": "2-METHYL-PROPANE-1,3-DIHEXANOATE", "inchikey": "TYKCRGSUHRQKMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O4/c1-4-6-8-10-15(17)19-12-14(3)13-20-16(18)11-9-7-5-2/h14H,4-13H2,1-3H3", "smiles": "CCCCCC(=O)OCC(C)COC(=O)CCCCC"}, {"compound_id": 3440244, "pref_name": "(E)-METHYL 2-(2-((3-(1-ACETYL-5-(3,4,5-TRIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "YSLOUEKMRLEFEL-LGUFXXKBSA-N", "inchi": "InChI=1S/C32H34N2O8/c1-20(35)34-28(23-15-29(38-3)31(40-5)30(16-23)39-4)17-27(33-34)21-11-9-12-24(14-21)42-18-22-10-7-8-13-25(22)26(19-37-2)32(36)41-6/h7-16,19,28H,17-18H2,1-6H3/b26-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C3=NN(C(C3)c4cc(OC)c(OC)c(OC)c4)C(=O)C"}, {"compound_id": 3207630, "pref_name": "BENZENEDIAZONIUM, 3-CHLORO-", "inchikey": "BXXPSNZVGJRRDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4H/q+1", "smiles": "Clc1cccc(c1)[N+]#N"}, {"compound_id": 3446975, "pref_name": "2-ISOPROPYL-6-METHYLPYRIMIDIN-4-YL-3,4,5-TRIMETHOXYBENZOATE", "inchikey": "JMIZMHGHCSFLRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O5/c1-10(2)13-7-11(3)19-18(20-13)25-17(21)12-8-14(22-4)16(24-6)15(9-12)23-5/h7-10H,1-6H3", "smiles": "COc1cc(cc(OC)c1OC)C(=O)Oc2nc(C)cc(n2)C(C)C"}, {"compound_id": 3219764, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(2-ETHYLPHENYL)-3-HYDROXY-", "inchikey": "SVJPZKBLNJTZNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO2/c1-2-13-7-5-6-10-17(13)20-19(22)16-11-14-8-3-4-9-15(14)12-18(16)21/h3-12,21H,2H2,1H3,(H,20,22)", "smiles": "CCc1c(NC(=O)c2c(O)cc3ccccc3c2)cccc1"}, {"compound_id": 3441044, "pref_name": "ISOPROPYL CINNAMATE", "inchikey": "RGACABDFLVLVCT-CMDGGOBGSA-N", "inchi": "InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+", "smiles": "CC(C)OC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3430721, "pref_name": "7-(1-(TERT-BUTYLCARBAMOYL)-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)-1-(4-FLUOROPHENYL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "HECVFHHCIUOYNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H27FN4O6/c1-30(2,3)32-28(37)26-20-7-5-4-6-17(20)12-13-33(26)24-15-23-21(14-25(24)35(40)41)27(36)22(29(38)39)16-34(23)19-10-8-18(31)9-11-19/h4-11,14-16,26H,12-13H2,1-3H3,(H,32,37)(H,38,39)", "smiles": "CC(C)(C)NC(=O)C1N(CCc2ccccc12)c3cc4N(C=C(C(=O)O)C(=O)c4cc3[N+](=O)[O-])c5ccc(F)cc5"}, {"compound_id": 3238533, "pref_name": "NIFLUMIC ACID MET 20 -342", "inchikey": "GPPRHNFUKWKVLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13F3N2O4/c1-9(22)20(13(19)12(14(23)24)6-3-7-21)11-5-2-4-10(8-11)15(16,17)18/h2-8H,19H2,1H3,(H,23,24)", "smiles": "FC(F)(c1cc(N(C(C)=O)C(N)=C(C=CC=O)C(O)=O)ccc1)F"}, {"compound_id": 3197751, "pref_name": "6-(7-(2-((S)-5-AZASPIRO[2.4]HEPTAN-6-YL)-1H-IMIDAZOL-5-YL)-9,9-DIFLUORO-9H-FLUOREN-2-YL)-2-((1R,3S,4S)-2-AZABICYCLO[2.2.1]HEPTAN-3-YL)-1H-BENZO[D]IMIDAZOLE TETRAHYDROCHLORIDE", "inchikey": "DKMCUKSJHIRAKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H32F2N6/c36-35(37)25-12-18(19-4-8-27-28(14-19)42-33(41-27)31-21-1-5-22(11-21)40-31)2-6-23(25)24-7-3-20(13-26(24)35)30-16-38-32(43-30)29-15-34(9-10-34)17-39-29/h2-4,6-8,12-14,16,21-22,29,31,39-40H,1,5,9-11,15,17H2,(H,38,43)(H,41,42)", "smiles": "FC1(F)c2cc(ccc2-c2ccc(cc12)-c1ccc2nc([nH]c2c1)C1NC2CCC1C2)-c1cnc([nH]1)C1CC2(CC2)CN1"}, {"compound_id": 3224694, "pref_name": "PENTEDRONE", "inchikey": "WLIWIUNEJRETFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3", "smiles": "CCCC(NC)C(=O)c1ccccc1"}, {"compound_id": 3217458, "pref_name": "L-GLUTAMIC ACID, N-(1-OXOHEXADECYL)-", "inchikey": "KMAOMYOPEIRFLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t18-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O"}, {"compound_id": 3249201, "pref_name": "1-(3,4-EPOXY-4-METHYLPENTYL)-1-METHYLALLYL ACETATE", "inchikey": "SVXOLLYBCSDBKK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O3/c1-6-12(5,14-9(2)13)8-7-10-11(3,4)15-10/h6,10H,1,7-8H2,2-5H3", "smiles": "O=C(OC(C=C)(C)CCC1OC1(C)C)C"}, {"compound_id": 3443061, "pref_name": "7-CHLORO-1-CYCLOPROPYL-6-FLUORO-N'-(3-NITROBENZYLIDENE)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "WVBBXXJUMWWINI-AQHIEDMUSA-N", "inchi": "InChI=1S/C20H14ClFN4O4/c21-16-8-18-14(7-17(16)22)19(27)15(10-25(18)12-4-5-12)20(28)24-23-9-11-2-1-3-13(6-11)26(29)30/h1-3,6-10,12H,4-5H2,(H,24,28)/b23-9-", "smiles": "[O-][N+](=O)c1cccc(\\C=N/NC(=O)C2=CN(C3CC3)c4cc(Cl)c(F)cc4C2=O)c1"}, {"compound_id": 3196078, "pref_name": "2,2'-((2-((2-AMINOETHYL)(2-HYDROXYETHYL)AMINO)ETHYL)IMINO)BISETHANOL", "inchikey": "AAGUVQQKGCSYKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H25N3O3/c11-1-2-12(5-8-14)3-4-13(6-9-15)7-10-16/h14-16H,1-11H2", "smiles": "NCCN(CCO)CCN(CCO)CCO"}, {"compound_id": 3223114, "pref_name": "SODIUM 2,2'-THIOBIS(5-(4-ETHOXYPHENYLAZO)BENZENESULPHONATE", "inchikey": "VSSMQLIMSVAUDK-UHFFFAOYSA-L", "inchi": "InChI=1/C28H26N4O8S3.2Na/c1-3-39-23-11-5-19(6-12-23)29-31-21-9-15-25(27(17-21)42(33,34)35)41-26-16-10-22(18-28(26)43(36,37)38)32-30-20-7-13-24(14-8-20)40-4-2;;/h5-18H,3-4H2,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/rC28H24N4Na2O8S3/c1-3-39-23-11-5-19(6-12-23)29-31-21-9-15-25(27(17-21)44(35,36)41-33)43-26-16-10-22(18-28(26)45(37,38)42-34)32-30-20-7-13-24(14-8-20)40-4-2/h5-18H,3-4H2,1-2H3", "smiles": "CCOc1ccc(cc1)N=Nc2ccc(Sc3ccc(cc3S(=O)(=O)O[Na])N=Nc4ccc(OCC)cc4)c(c2)S(=O)(=O)O[Na]"}, {"compound_id": 3242133, "pref_name": "2-(1-CHLOROCYCLOPROPYL)-1-(2-CHLOROPHENYL)-2-HYDROXY-3-(1H-1,2,4-TRIAZOL-1-YL)PROPYL ACETATE", "inchikey": "GWOABOVCIWBCTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17Cl2N3O3/c1-11(22)24-14(12-4-2-3-5-13(12)17)16(23,15(18)6-7-15)8-21-10-19-9-20-21/h2-5,9-10,14,23H,6-8H2,1H3", "smiles": "OC(Cn1cncn1)(C(OC(C)=O)c2ccccc2Cl)C3(Cl)CC3"}, {"compound_id": 3441272, "pref_name": "4-CHLORO-PHTHALIMIDE", "inchikey": "BGJNRQSGJHVURK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4ClNO2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3H,(H,10,11,12)", "smiles": "Clc1ccc2C(=O)NC(=O)c2c1"}, {"compound_id": 3211708, "pref_name": "TRIBROMOBIPHENYL", "inchikey": "MKDZJIHLRSIZOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H", "smiles": "BrC1=CC=C(C(Br)=C1Br)C1=CC=CC=C1"}, {"compound_id": 3222399, "pref_name": "3,3'-(CARBONYLBIS(IMINO(5-ETHOXY-2-METHYL-4,1-PHENYLENE)AZO))BIS(6-CHLOROBENZENESULPHONIC) ACID", "inchikey": "MKKXLCRLLZFQSR-NFSGFYSESA-N", "inchi": "InChI=1S/C31H30Cl2N6O9S2/c1-5-47-27-15-23(38-36-19-7-9-21(32)29(13-19)49(41,42)43)17(3)11-25(27)34-31(40)35-26-12-18(4)24(16-28(26)48-6-2)39-37-20-8-10-22(33)30(14-20)50(44,45)46/h7-16H,5-6H2,1-4H3,(H2,34,35,40)(H,41,42,43)(H,44,45,46)/b38-36+,39-37+", "smiles": "CCOC1=C(NC(=O)NC2=C(OCC)C=C(N=NC3=CC(=C(Cl)C=C3)S(O)(=O)=O)C(C)=C2)C=C(C)C(=C1)N=NC1=CC(=C(Cl)C=C1)S(O)(=O)=O"}, {"compound_id": 3236558, "pref_name": "BENZENEACETIC ACID, 4-NITRO-, ETHYL ESTER", "inchikey": "DWDRNKYLWMKWTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO4/c1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3", "smiles": "CCOC(=O)Cc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3243349, "pref_name": "1,2,4-TRIAZOLO[4,3-A]PYRIMIDIN-5-OL, 7-METHYL-", "inchikey": "WPBIBPXOGNQYIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O/c1-4-2-5(11)10-3-7-9-6(10)8-4/h2-3H,1H3,(H,8,9,11)/p+1", "smiles": "Cc1nc2[n+](cn[nH]2)c([O-])c1"}, {"compound_id": 3227402, "pref_name": "N-BENZYLNORMECHLORETHAMINE", "inchikey": "VLWJKVNMRMHPCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Cl2N/c12-6-8-14(9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2", "smiles": "ClCCN(CCCl)Cc1ccccc1"}, {"compound_id": 3245403, "pref_name": "BENZENE, 1,3-BIS(4-PHENOXYPHENOXY)-", "inchikey": "KYSKNYFGWVBAOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22O4/c1-3-8-23(9-4-1)31-25-14-18-27(19-15-25)33-29-12-7-13-30(22-29)34-28-20-16-26(17-21-28)32-24-10-5-2-6-11-24/h1-22H", "smiles": "O(c1ccccc1)c1ccc(Oc2cc(Oc3ccc(Oc4ccccc4)cc3)ccc2)cc1"}, {"compound_id": 3451691, "pref_name": "3-CHLORO-1-(4-FLUOROPHENYL)-4-(2-MERCAPTOQUINOLIN-3-YL)AZETIDIN-2-ONE", "inchikey": "UZTOYJLAVZZMPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClFN2OS/c19-15-16(22(18(15)23)12-7-5-11(20)6-8-12)13-9-10-3-1-2-4-14(10)21-17(13)24/h1-9,15-16H,(H,21,24)", "smiles": "Fc1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3445490, "pref_name": "1-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)-3-(3-(TRIFLUOROMETHYL)PHENOXY)PROPAN-2-OL", "inchikey": "CZVLXTAHCSHXFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27F6NO3/c1-34(17-22(35)18-36-24-9-5-8-21(16-24)27(31,32)33)15-14-25(19-6-3-2-4-7-19)37-23-12-10-20(11-13-23)26(28,29)30/h2-13,16,22,25,35H,14-15,17-18H2,1H3", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)CC(O)COc3cccc(c3)C(F)(F)F"}, {"compound_id": 3452488, "pref_name": "DIETHYL 4-(N'-(4-METHYL BENZOYL)-2-PHENOXYACETOHYDRAZIDE)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "CEHOGMLXYLRKHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33N3O7/c1-6-37-28(35)24-18(4)30-19(5)25(29(36)38-7-2)26(24)20-12-14-22(15-13-20)39-16-23(33)31-32-27(34)21-10-8-17(3)9-11-21/h8-15,26,30H,6-7,16H2,1-5H3,(H,31,33)(H,32,34)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)NNC(=O)c3ccc(C)cc3)cc2)C(=O)OCC)C"}, {"compound_id": 3442692, "pref_name": "DI-O-ADAMANTOYLCURCUMIN", "inchikey": "BWSPCDAWUFHBTH-FCXRPNKRSA-N", "inchi": "InChI=1S/C43H48O8/c1-48-38-17-26(5-9-36(38)50-40(46)42-20-28-11-29(21-42)13-30(12-28)22-42)3-7-34(44)19-35(45)8-4-27-6-10-37(39(18-27)49-2)51-41(47)43-23-31-14-32(24-43)16-33(15-31)25-43/h3-10,17-18,28-33H,11-16,19-25H2,1-2H3/b7-3+,8-4+", "smiles": "COc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)ccc1OC(=O)C67CC8CC(CC(C8)C6)C7"}, {"compound_id": 3437551, "pref_name": "5-((4-(DIMETHYLAMINO)PHENYLAMINO)(8-(4-(ISOPENTYLOXY)PHENYL)OCTYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "WSBNLEZBAIDCJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H49N3O5/c1-25(2)22-24-40-29-20-14-26(15-21-29)13-11-9-7-8-10-12-23-35-31(30-32(38)41-34(3,4)42-33(30)39)36-27-16-18-28(19-17-27)37(5)6/h14-21,25,35-36H,7-13,22-24H2,1-6H3", "smiles": "CC(C)CCOc1ccc(CCCCCCCCNC(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3)N(C)C)cc1"}, {"compound_id": 3193099, "pref_name": "13-ETHYL-3-METHOXYGONA-2,5(10)-DIEN-17BETA-OL", "inchikey": "BIUKNRSGOGLWJB-NSYSGPAISA-N", "inchi": "InChI=1S/C20H30O2/c1-3-20-9-8-17-16-7-5-15(22-2)10-13(16)4-6-18(17)19(20)11-14(21)12-20/h5,14,17-19,21H,3-4,6-12H2,1-2H3/t14-,17-,18+,19+,20+/m1/s1", "smiles": "CCC12CC(O)CC1C1CCC3=C(CC=C(C3)OC)C1CC2"}, {"compound_id": 3200416, "pref_name": "PERINDOPRILAT", "inchikey": "ODAIHABQVKJNIY-PEDHHIEDSA-N", "inchi": "InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1", "smiles": "CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(O)=O"}, {"compound_id": 3198556, "pref_name": "ESEROLINE", "inchikey": "HKGWQUVGHPDEBZ-OLZOCXBDSA-N", "inchi": "InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1", "smiles": "CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C"}, {"compound_id": 3195320, "pref_name": "(1A,2\u00df,4\u00df)-2-CHLORO-1-(ISOPROPYL)-4-METHYLCYCLOHEXANE", "inchikey": "OMLOJNNKKPNVKN-AEJSXWLSSA-N", "inchi": "InChI=1/C10H19Cl/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6H2,1-3H3", "smiles": "ClC1CC(C)CCC1C(C)C"}, {"compound_id": 3433651, "pref_name": "4-METHYL-N-(16-OXOOXACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "NGHRHQFYOIJSQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35NO4S/c1-19-14-16-21(17-15-19)28(25,26)23-20-11-8-6-4-2-3-5-7-9-13-22(24)27-18-10-12-20/h14-17,20,23H,2-13,18H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)NC2CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3237783, "pref_name": "3-HYDROXY-5,7-DIMETHOXYFLAVONE", "inchikey": "CPYJUQBXJXCLAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-20-11-8-12(21-2)14-13(9-11)22-17(16(19)15(14)18)10-6-4-3-5-7-10/h3-9,19H,1-2H3", "smiles": "COc1cc(c2c(c1)oc(c1ccccc1)c(c2=O)O)OC"}, {"compound_id": 3227722, "pref_name": "2-BUTYL-1,3-DIAZASPIRO[4.4]NON-1-EN-4-ONE--HYDROGEN CHLORIDE (1/1)", "inchikey": "WWRHZLCKSVQRBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O/c1-2-3-6-9-12-10(14)11(13-9)7-4-5-8-11/h2-8H2,1H3,(H,12,13,14)", "smiles": "Cl.CCCCC1=NC2(CCCC2)C(=O)N1"}, {"compound_id": 3203517, "pref_name": "NORMIANSERIN", "inchikey": "ZBILSSSEXRZGKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2", "smiles": "C3c1ccccc1C2CNCCN2c4ccccc34"}, {"compound_id": 3247201, "pref_name": "IMIDACLOPRID OLEFIN", "inchikey": "TYLCDJYHUVCRBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13)", "smiles": "[O-][N+](=O)Nc1nccn1Cc1ccc(Cl)nc1"}, {"compound_id": 3210457, "pref_name": "DIHYDROCUCURBITACIN B", "inchikey": "QZJJDOYZVRUEDY-NRNCYQGDSA-N", "inchi": "InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1", "smiles": "CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O"}, {"compound_id": 3207586, "pref_name": "<U+03B3>-PHENYL-<U+03B3>-BUTYROLACTONE", "inchikey": "AEUULUMEYIPECD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O2/c11-10-7-6-9(12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2", "smiles": "O=C1OC(C=2C=CC=CC2)CC1"}, {"compound_id": 3242813, "pref_name": "1,2-DIBROMO-1,1-DIFLUOROETHANE", "inchikey": "DPOZWTRVXPUOQW-UHFFFAOYSA-N", "inchi": "InChI=1/C2H2Br2F2/c3-1-2(4,5)6/h1H2", "smiles": "FC(F)(Br)CBr"}, {"compound_id": 3250676, "pref_name": "1-((2-((2,6-DIMETHYLPHENYL)AMINO)ETHYL)AMINO)-3-(1H-INDAZOL-4-YLOXY)-2-PROPANOL", "inchikey": "QKSHPHAGYABOBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4O2/c1-14-5-3-6-15(2)20(14)22-10-9-21-11-16(25)13-26-19-8-4-7-18-17(19)12-23-24-18/h3-8,12,16,21-22,25H,9-11,13H2,1-2H3,(H,23,24)", "smiles": "CC1=C(C(=CC=C1)C)NCCNCC(COC2=CC=CC3=C2C=NN3)O"}, {"compound_id": 3427389, "pref_name": "2-ACETYL-7-METHOXY-N-(3-METHYLPYRIDIN-2-YL)BENZOFURAN-4-CARBOXAMIDE ", "inchikey": "DMEAFSHMAYVGOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O4/c1-10-5-4-8-19-17(10)20-18(22)12-6-7-14(23-3)16-13(12)9-15(24-16)11(2)21/h4-9H,1-3H3,(H,19,20,22)", "smiles": "COc1ccc(C(=O)Nc2ncccc2C)c3cc(oc13)C(=O)C"}, {"compound_id": 3254554, "pref_name": "ETHYL CANDESARTAN", "inchikey": "BCPWNYREAURMOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6O3/c1-3-34-25(33)21-10-7-11-22-23(21)32(26(27-22)35-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-30-31-29-24/h5-15H,3-4,16H2,1-2H3,(H,28,29,30,31)", "smiles": "CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)c12"}, {"compound_id": 3453419, "pref_name": "N-SEC-BUTYL-3-(4-CHLOROPHENYL)ACRYLAMIDE", "inchikey": "UMBKOGWBWDPJJB-RMKNXTFCSA-N", "inchi": "InChI=1S/C13H16ClNO/c1-3-10(2)15-13(16)9-6-11-4-7-12(14)8-5-11/h4-10H,3H2,1-2H3,(H,15,16)/b9-6+", "smiles": "CCC(C)NC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3194208, "pref_name": "N-(2-CHLOROETHYL)BENZYLAMINE HYDROCHLORIDE", "inchikey": "RAJZCNAPSJZGBF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12ClN.ClH/c10-6-7-11-8-9-4-2-1-3-5-9;/h1-5,11H,6-8H2;1H", "smiles": "Cl.ClCCNCC=1C=CC=CC1"}, {"compound_id": 3261313, "pref_name": "DIETHYL CINNAMYLIDENEMALONATE", "inchikey": "DRRHNLFDEWIFTL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18O4/c1-3-19-15(17)14(16(18)20-4-2)12-8-11-13-9-6-5-7-10-13/h5-12H,3-4H2,1-2H3", "smiles": "O=C(OCC)C(=CC=CC=1C=CC=CC1)C(=O)OCC"}, {"compound_id": 3447925, "pref_name": "3-TERT-BUTYL-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZWKMBMKVMSSTSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H33N3O3/c1-7-27-12-10-17-8-9-19(16(2)14-17)28-13-11-23-21(26)18-15-20(22(3,4)5)24-25(18)6/h8-9,14-15H,7,10-13H2,1-6H3,(H,23,26)", "smiles": "CCOCCc1ccc(OCCNC(=O)c2cc(nn2C)C(C)(C)C)c(C)c1"}, {"compound_id": 3204409, "pref_name": "1-METHYL-3-OXOANDROST-1-EN-17-YL ACETATE", "inchikey": "PGAUJQOPTMSERF-QWQRBHLCSA-N", "inchi": "InChI=1S/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-/m0/s1", "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3229115, "pref_name": "1-(3-CHLOROPHENYL)-2-METHYLPIPERAZINE", "inchikey": "KPPRCTGPPHBIJY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15ClN2/c1-9-8-13-5-6-14(9)11-4-2-3-10(12)7-11/h2-4,7,9,13H,5-6,8H2,1H3", "smiles": "ClC1=CC=CC(=C1)N2CCNCC2C"}, {"compound_id": 3457873, "pref_name": "1-(4-CHLOROPHENYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "HVCDFFGPGQWXCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24ClN9OS2/c1-36-9-11-37(12-10-36)23-14-21-20(13-22(23)33-26(39)32-19-6-4-18(28)5-7-19)25(31-16-30-21)40-27-35-34-24(38-27)17-3-2-8-29-15-17/h2-8,13-16H,9-12H2,1H3,(H2,32,33,39)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=S)Nc6ccc(Cl)cc6"}, {"compound_id": 3457043, "pref_name": "(6-CHLORO-1,1-DIOXO-2,3-DIHYDRO-1H-1LAMBDA*6*-IMIDAZO[2,1-B]THIAZOL-5-YL)-PIPERIDIN-1-YL-METHANONE", "inchikey": "KSYQTIPTVDHBKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClN3O3S/c12-9-8(10(16)14-4-2-1-3-5-14)15-6-7-19(17,18)11(15)13-9/h1-7H2", "smiles": "Clc1nc2n(CCS2(=O)=O)c1C(=O)N3CCCCC3"}, {"compound_id": 3254867, "pref_name": "2-PYRIDINAMINE, N-2-PYRIDINYL-", "inchikey": "HMMPCBAWTWYFLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3/c1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h1-8H,(H,11,12,13)", "smiles": "N(c1ncccc1)c1ncccc1"}, {"compound_id": 3455279, "pref_name": "3-(2,4-DICHLOROBENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "DYXMAZXTLLIHSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl2F3N2O/c1-11-7-16(12-3-2-4-14(8-12)19(22,23)24)18(26-25-11)27-10-13-5-6-15(20)9-17(13)21/h2-9H,10H2,1H3", "smiles": "Cc1cc(c(OCc2ccc(Cl)cc2Cl)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3208330, "pref_name": "12-METHYL-2,5,8,11-TETRAOXATRIDECANE", "inchikey": "VIQKXLIYROUVRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O4/c1-10(2)14-9-8-13-7-6-12-5-4-11-3/h10H,4-9H2,1-3H3", "smiles": "COCCOCCOCCOC(C)C"}, {"compound_id": 3434571, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(1-(2-HYDROXYPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "AQMWKNIXBWDORX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN4O3S/c1-12(2)24-21(29)20(16-7-5-6-8-18(16)28)27(15-10-9-13(3)17(23)11-15)22(30)19-14(4)31-26-25-19/h5-12,20,28H,1-4H3,(H,24,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccccc3O"}, {"compound_id": 3451618, "pref_name": "4-METHYL-2-[(4-CHLOROBENZOYL)-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "POJYSLGJAPLDGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClN3OSe/c1-7-6-17-11(13-7)15-14-10(16)8-2-4-9(12)5-3-8/h2-6H,1H3,(H,13,15)(H,14,16)", "smiles": "CC1=C[Se]C(=N1)NNC(=O)c2ccc(Cl)cc2"}, {"compound_id": 3250850, "pref_name": "4-METHOXYPHENYL TRANS-4-PENTYLCYCLOHEXANOATE", "inchikey": "HJIVFZUPTYADSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O3/c1-3-4-5-6-15-7-9-16(10-8-15)19(20)22-18-13-11-17(21-2)12-14-18/h11-16H,3-10H2,1-2H3", "smiles": "CCCCCC1CCC(CC1)C(=O)Oc2ccc(OC)cc2"}, {"compound_id": 3212208, "pref_name": "CYCLOPROPYL 3,4-XYLYL KETONE", "inchikey": "RVHOLOURUAQTTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c1-8-3-4-11(7-9(8)2)12(13)10-5-6-10/h3-4,7,10H,5-6H2,1-2H3", "smiles": "Cc1c(C)cc(cc1)C(=O)C1CC1"}, {"compound_id": 3451153, "pref_name": "1-[3-METHYL-2-(4-CHLOROPHENYLDIAZENYL)-2H-AZIREN-2-YL]ETHANONE", "inchikey": "FZCWPVFTEAFQSF-CCEZHUSRSA-N", "inchi": "InChI=1S/C11H10ClN3O/c1-7-11(13-7,8(2)16)15-14-10-5-3-9(12)4-6-10/h3-6H,1-2H3/b15-14+", "smiles": "CC(=O)C1(N=Nc2ccc(Cl)cc2)N=C1C"}, {"compound_id": 3259603, "pref_name": "2-BUTOXYETHYL ACRYLATE", "inchikey": "PTJDGKYFJYEAOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-3-5-6-11-7-8-12-9(10)4-2/h4H,2-3,5-8H2,1H3", "smiles": "CCCCOCCOC(=O)C=C"}, {"compound_id": 3447725, "pref_name": "3-(3-(TRIFLUOROMETHYL)-4-(METHYLTHIO)PHENOXY)-N-(2,4-DIFLUOROPHENYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "NDESCHQDOGKDMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F5N3O2S/c1-27-9-12(17(28)25-15-5-3-10(20)7-14(15)21)18(26-27)29-11-4-6-16(30-2)13(8-11)19(22,23)24/h3-9H,1-2H3,(H,25,28)", "smiles": "CSc1ccc(Oc2nn(C)cc2C(=O)Nc3ccc(F)cc3F)cc1C(F)(F)F"}, {"compound_id": 3207959, "pref_name": "(P-DODECYLBENZYL)(2-HYDROXYETHYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "SLWIQSRFLVLCFD-UHFFFAOYSA-M", "inchi": "InChI=1/C23H42NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-22-15-17-23(18-16-22)21-24(2,3)19-20-25;/h15-18,25H,4-14,19-21H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](C)(C)CC1=CC=C(C=C1)CCCCCCCCCCCC"}, {"compound_id": 3260379, "pref_name": "3-METHYLPIPERIDIN-2-ONE", "inchikey": "PHGAOXNFCZKFTR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11NO/c1-5-3-2-4-7-6(5)8/h5H,2-4H2,1H3,(H,7,8)", "smiles": "O=C1NCCCC1C"}, {"compound_id": 3197442, "pref_name": "N-NITROSODI-N-PROPYLAMINE", "inchikey": "YLKFDHTUAUWZPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3", "smiles": "O=NN(CCC)CCC"}, {"compound_id": 3197356, "pref_name": "1-PROPANAMINIUM, N-ETHYL-N,N-DIMETHYL-3-[(1-OXODOCOSYL)AMINO]-, ETHYL SULFATE", "inchikey": "HYOACBWUKAVJAD-UHFFFAOYSA-O", "inchi": "InChI=1S/C29H60N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(32)30-27-25-28-31(3,4)6-2;1-2-6-7(3,4)5/h5-28H2,1-4H3;2H2,1H3,(H,3,4,5)", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC.CCO[S]([O-])(=O)=O"}, {"compound_id": 3252495, "pref_name": "FLUAZIFOP-P-BUTYL", "inchikey": "VAIZTNZGPYBOGF-CYBMUJFWSA-N", "inchi": "InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1", "smiles": "CCCCOC(=O)[C@@H](C)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F"}, {"compound_id": 3242919, "pref_name": "HEXADECYLTRIMETHOXYSILANE", "inchikey": "RSKGMYDENCAJEN-UHFFFAOYSA-N", "inchi": "InChI=1/C19H42O3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20-2,21-3)22-4/h5-19H2,1-4H3", "smiles": "O(C)[Si](OC)(OC)CCCCCCCCCCCCCCCC"}, {"compound_id": 3444277, "pref_name": "5-CYCLOHEXAMIDO-1-(2,4-DINITROPHENYL)-1H-4-PYRAZOLECARBONITRILE", "inchikey": "FWMIBWJLYQXMOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N6O5/c18-9-12-10-19-21(16(12)20-17(24)11-4-2-1-3-5-11)14-7-6-13(22(25)26)8-15(14)23(27)28/h6-8,10-11H,1-5H2,(H,20,24)", "smiles": "[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])n2ncc(C#N)c2NC(=O)C3CCCCC3"}, {"compound_id": 3123116, "pref_name": "WP-1122", "inchikey": "BYPTXUKSDKAPKO-OPRDCNLKSA-N", "inchi": "InChI=1S/C10H16O7/c1-6(12)16-5-8(14)10(15)9(3-4-11)17-7(2)13/h4,8-10,14-15H,3,5H2,1-2H3/t8-,9-,10-/m1/s1", "smiles": "CC(=O)OC[C@@H](O)[C@@H](O)[C@@H](CC=O)OC(C)=O"}, {"compound_id": 3210575, "pref_name": "DITHIANE DIOL", "inchikey": "YPGMOWHXEQDBBV-IMJSIDKUSA-N", "inchi": "InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1", "smiles": "O[C@H]1CSSC[C@@H]1O"}, {"compound_id": 3433193, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(3,5-DIFLUOROPHENOXY)ACETATE", "inchikey": "FGZGGSGIQMLJIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15F2O6P/c1-8(21(16,17-2)18-3)20-12(15)7-19-11-5-9(13)4-10(14)6-11/h4-6,8H,7H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1cc(F)cc(F)c1"}, {"compound_id": 3247583, "pref_name": "PROPANENITRILE, 3-[[3-(TRIDECYLOXY)PROPYL]AMINO]-, BRANCHED", "inchikey": "IVQUSOHAUZAYDU-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38N2O/c1-3-19(4-2)13-9-7-5-6-8-10-17-22-18-12-16-21-15-11-14-20/h19,21H,3-13,15-18H2,1-2H3", "smiles": "N#CCCNCCCOCCCCCCCCC(CC)CC"}, {"compound_id": 2321131, "pref_name": "TETRAHYDROFOLATE", "inchikey": "MSTNYGQPCMXVAQ-NEPJUHHUSA-N", "inchi": "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12+/m1/s1", "smiles": "Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2"}, {"compound_id": 3202940, "pref_name": "2,5-DIETHYL-4-PROPYLTHIAZOLE", "inchikey": "CNHZSCGZZKCROX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NS/c1-4-7-8-9(5-2)12-10(6-3)11-8/h4-7H2,1-3H3", "smiles": "CCc1nc(CCC)c(CC)s1"}, {"compound_id": 3195257, "pref_name": "5-OXO-1-PHENYL-2-PYRAZOLINE-3-CARBOXYLIC ACID", "inchikey": "IMZSHPUSPMOODC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O3/c13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)", "smiles": "[O-]C(=O)C1=NN(C(=O)C1)c1ccccc1"}, {"compound_id": 3449726, "pref_name": "2-(4-(2,5-DIMETHYLPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "BZDAOOXAQHTCFW-YBFXNURJSA-N", "inchi": "InChI=1S/C18H21NO3/c1-4-21-19-11-12-20-16-7-9-17(10-8-16)22-18-13-14(2)5-6-15(18)3/h5-11,13H,4,12H2,1-3H3/b19-11+", "smiles": "CCO\\N=C\\COc1ccc(Oc2cc(C)ccc2C)cc1"}, {"compound_id": 3212898, "pref_name": "BENZOIC ACID, OCTADECYL ESTER", "inchikey": "KPWVFNOPNOTYNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26)24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1"}, {"compound_id": 3201114, "pref_name": "2-((METHYLTHIO)METHYL)-1H-BENZIMIDAZOLE-5-SULPHONIC ACID", "inchikey": "BLKZOCKYCALVQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3S2/c1-15-5-9-10-7-3-2-6(16(12,13)14)4-8(7)11-9/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)", "smiles": "CSCc1nc2c([nH]1)cc(cc2)S(=O)(=O)O"}, {"compound_id": 3436365, "pref_name": "3-O-ALLYLKARANJONOL", "inchikey": "QBOBKRWVSBZTEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O4/c1-2-11-23-20-17(21)15-8-9-16-14(10-12-22-16)19(15)24-18(20)13-6-4-3-5-7-13/h2-10,12H,1,11H2", "smiles": "C=CCOC1=C(Oc2c(ccc3occc23)C1=O)c4ccccc4"}, {"compound_id": 3220860, "pref_name": "1,4-BUTANEDIAMINE, N,N,N',N'-TETRAMETHYL-", "inchikey": "VEAZEPMQWHPHAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2/c1-9(2)7-5-6-8-10(3)4/h5-8H2,1-4H3", "smiles": "C[NH+](C)CCCC[NH+](C)C"}, {"compound_id": 3209338, "pref_name": "(13-AMINO-2,5,8,11-TETRAAZATRIDEC-1-YL)DIMETHYLPHENOL", "inchikey": "ULEQTYYXSZMTLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H33N5O/c1-14-15(2)17(23)4-3-16(14)13-22-12-11-21-10-9-20-8-7-19-6-5-18/h3-4,19-23H,5-13,18H2,1-2H3", "smiles": "Cc1c(O)ccc(CNCCNCCNCCNCCN)c1C"}, {"compound_id": 3122982, "pref_name": "EMAVUSERTIB", "inchikey": "SJHNWSAWWOAWJH-MRXNPFEDSA-N", "inchi": "InChI=1S/C24H25N7O5/c1-14-10-15(2-4-25-14)23-27-18(13-35-23)22(33)26-17-11-19-20(28-21(17)31-5-3-16(32)12-31)29-24(36-19)30-6-8-34-9-7-30/h2,4,10-11,13,16,32H,3,5-9,12H2,1H3,(H,26,33)/t16-/m1/s1", "smiles": "Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CC[C@@H](O)C3)co2)ccn1"}, {"compound_id": 3445020, "pref_name": "(2R,3R,4S,5R)-2-(5-IODO-4-(METHYLAMINO)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLTETRAHYDROFURAN-3,4-DIOL", "inchikey": "BVTCLOVNLPOXMU-JJNLEZRASA-N", "inchi": "InChI=1S/C12H15IN4O3/c1-5-8(18)9(19)12(20-5)17-3-6(13)7-10(14-2)15-4-16-11(7)17/h3-5,8-9,12,18-19H,1-2H3,(H,14,15,16)/t5-,8-,9-,12-/m1/s1", "smiles": "CNc1ncnc2c1c(I)cn2[C@@H]3O[C@H](C)[C@@H](O)[C@H]3O"}, {"compound_id": 3220439, "pref_name": "ETHYL (Z,Z)-9,9-DIBUTYL-4,7,11-TRIOXO-3,8,10-TRIOXA-9-STANNATETRADECA-5,12-DIEN-14-OATE", "inchikey": "OSGZEAQLLRZGHT-VGKOASNMSA-L", "inchi": "InChI=1/2C6H8O4.2C4H9.Sn/c2*1-2-10-6(9)4-3-5(7)8;2*1-3-4-2;/h2*3-4H,2H2,1H3,(H,7,8);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC20H32O8Sn/c1-5-9-15-29(16-10-6-2,27-19(23)13-11-17(21)25-7-3)28-20(24)14-12-18(22)26-8-4/h11-14H,5-10,15-16H2,1-4H3", "smiles": "O=C(OCC)C=CC(=O)O[Sn](OC(=O)C=CC(=O)OCC)(CCCC)CCCC"}, {"compound_id": 3238948, "pref_name": "1,4-BIS(2-HYDROXY-2-PROPYL)BENZENE", "inchikey": "LEARFTRDZQQTDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-11(2,13)9-5-7-10(8-6-9)12(3,4)14/h5-8,13-14H,1-4H3", "smiles": "CC(C)(O)c1ccc(cc1)C(C)(C)O"}, {"compound_id": 3459745, "pref_name": "1-(5-(4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)-3-METHOXYPHENYL)-3(4 CHLOROPHENYL)-4,5-DIHYDROPYRAZOL-1-YL)ETHANONE", "inchikey": "PESRZWMWLNBYPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25ClN6O5/c1-18(36)34-26(14-25(31-34)20-5-8-22(29)9-6-20)21-7-12-27(28(13-21)39-2)40-17-23-16-33(32-30-23)15-19-3-10-24(11-4-19)35(37)38/h3-13,16,26H,14-15,17H2,1-2H3", "smiles": "COc1cc(ccc1OCc2cn(Cc3ccc(cc3)[N+](=O)[O-])nn2)C4CC(=NN4C(=O)C)c5ccc(Cl)cc5"}, {"compound_id": 3249253, "pref_name": "SALICYLIC ACID P-TOLYL ESTER", "inchikey": "AMYKXJAXRJCLCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-10-6-8-11(9-7-10)17-14(16)12-4-2-3-5-13(12)15/h2-9,15H,1H3", "smiles": "Cc1ccc(OC(=O)c2ccccc2O)cc1"}, {"compound_id": 2324046, "pref_name": "LEVOMEFOLATE CALCIUM", "inchikey": "VWBBRFHSPXRJQD-QNTKWALQSA-L", "inchi": "InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/q;+2/p-2/t12-,13-;/m0./s1", "smiles": "CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Ca+2]"}, {"compound_id": 3436618, "pref_name": "N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(7-CHLORO-2-METHYLQUINOLINE-4-YL)HYDRAZINE", "inchikey": "YHYBCADSIZOHGY-YTJKISDPSA-N", "inchi": "InChI=1S/C32H36ClN3O5/c1-18-5-12-26-20(3)29(38-30-32(26)25(18)13-14-31(4,39-30)40-41-32)37-23-9-6-21(7-10-23)17-34-36-28-15-19(2)35-27-16-22(33)8-11-24(27)28/h6-11,15-18,20,25-26,29-30H,5,12-14H2,1-4H3,(H,35,36)/b34-17+/t18-,20-,25+,26+,29+,30-,31-,32-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(\\C=N\\Nc4cc(C)nc5cc(Cl)ccc45)cc3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3232804, "pref_name": "1H-IMIDAZOLE-4-CARBOXYLIC ACID, 5-(1-HYDROXY-1-METHYLETHYL)-2-PROPYL-,ETHYL ESTER", "inchikey": "PZPSZIYVSFBMGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O3/c1-5-9-22-28-24(26(3,4)31)23(25(30)32-6-2)29(22)17-18-12-14-19(15-13-18)21-11-8-7-10-20(21)16-27/h7-8,10-15,31H,5-6,9,17H2,1-4H3", "smiles": "CCCc1nc(c(C(=O)OCC)n1Cc1ccc(cc1)-c1ccccc1C#N)C(C)(C)O"}, {"compound_id": 3203331, "pref_name": "1-TERT-BUTYL-4-NITROBENZENE", "inchikey": "XSCPVQNNFLHGHY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7H,1-3H3", "smiles": "O=[N+]([O-])C1=CC=C(C=C1)C(C)(C)C"}, {"compound_id": 2319977, "pref_name": "CLEBOPRIDE", "inchikey": "BVPWJMCABCPUQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)", "smiles": "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1"}, {"compound_id": 3447011, "pref_name": "N-(4-(4-ACETAMIDOPHENOXY)PHENYL)PYRAZINE-2-CARBOXAMIDE", "inchikey": "VUDNPJMAHKOJGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O3/c1-13(24)22-14-2-6-16(7-3-14)26-17-8-4-15(5-9-17)23-19(25)18-12-20-10-11-21-18/h2-12H,1H3,(H,22,24)(H,23,25)", "smiles": "CC(=O)Nc1ccc(Oc2ccc(NC(=O)c3cnccn3)cc2)cc1"}, {"compound_id": 3428972, "pref_name": "4-VINYLPHENOL", "inchikey": "FUGYGGDSWSUORM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2", "smiles": "Oc1ccc(C=C)cc1"}, {"compound_id": 3197561, "pref_name": "HEXANOIC ACID, 3,5,5-TRIMETHYL-, ISODECYL ESTER", "inchikey": "KJMXWSCWFWQVEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-16(2)12-10-8-7-9-11-13-21-18(20)14-17(3)15-19(4,5)6/h16-17H,7-15H2,1-6H3", "smiles": "CC(C)CCCCCCCOC(=O)CC(C)CC(C)(C)C"}, {"compound_id": 2125254, "pref_name": "SODIUM CHLORIDE", "inchikey": "FAPWRFPIFSIZLT-UHFFFAOYSA-M", "inchi": "InChI=1S/ClH.Na/h1H;/q;+1/p-1", "smiles": "[Cl-].[Na+]"}, {"compound_id": 3122848, "pref_name": "2-(AMINOMETHYL)PHENOL", "inchikey": "KPRZOPQOBJRYSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2", "smiles": "NCc1ccccc1O"}, {"compound_id": 3247216, "pref_name": "BISOBRIN", "inchikey": "CYVSPLIJDCJRGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O4/c1-29-23-13-17-9-11-27-21(19(17)15-25(23)31-3)7-5-6-8-22-20-16-26(32-4)24(30-2)14-18(20)10-12-28-22/h13-16,21-22,27-28H,5-12H2,1-4H3", "smiles": "COc1cc2CCNC(CCCCC3NCCc4cc(OC)c(OC)cc34)c2cc1OC"}, {"compound_id": 3450494, "pref_name": "4,10-DICHLORO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "AGJKBCBVZHLNFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2N2/c16-12-5-1-3-10-7-18-9-19(14(10)12)8-11-4-2-6-13(17)15(11)18/h1-6H,7-9H2", "smiles": "Clc1cccc2CN3CN(Cc4cccc(Cl)c34)c12"}, {"compound_id": 3247074, "pref_name": "K-11777", "inchikey": "RHJLQMVZXQKJKB-FPHSVDBKSA-N", "inchi": "InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+/t28-,30-/m0/s1", "smiles": "CN1CCN(CC1)C(=N[C@@H](Cc1ccccc1)C(=N[C@@H](CCc1ccccc1)/C=C/S(=O)(=O)c1ccccc1)O)O"}, {"compound_id": 3238158, "pref_name": "1,3,5-TRIAZINE-2-ACETAMIDE, 1,4,5,6-TETRAHYDRO-N-(2-METHOXYPHENYL)-4,6-DIOXO-", "inchikey": "WZQRSZBDOYBYFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4O4/c1-20-8-5-3-2-4-7(8)13-10(17)6-9-14-11(18)16-12(19)15-9/h2-5H,6H2,1H3,(H,13,17)(H2,14,15,16,18,19)", "smiles": "COc1ccccc1NC(=O)Cc1nc(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3433372, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL N-(3-METHYLPHENYL)CARBAMATE", "inchikey": "SEWJEHOIHZLOJQ-ACOARLPISA-N", "inchi": "InChI=1S/C49H69NO12/c1-10-28(3)43-31(6)19-20-48(62-43)25-37-23-36(61-48)18-17-30(5)42(29(4)14-12-15-34-26-56-45-41(51)32(7)22-38(46(52)58-37)49(34,45)54)59-40-24-39(55-9)44(33(8)57-40)60-47(53)50-35-16-11-13-27(2)21-35/h11-17,21-22,28-29,31,33,36-45,51,54H,10,18-20,23-26H2,1-9H3,(H,50,53)/b14-12+,30-17+,34-15+/t28?,29-,31-,33-,36+,37-,38-,39-,40-,41+,42-,43+,44-,45+,48+,49+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)Nc5cccc(C)c5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3250157, "pref_name": "ETHYL [2-HYDROXY-1-(HYDROXYMETHYL)-2-(4-NITROPHENYL)ETHYL]-CARBAMATE", "inchikey": "BTELZCMNUQBOJV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O6/c1-2-20-12(17)13-10(7-15)11(16)8-3-5-9(6-4-8)14(18)19/h3-6,10-11,15-16H,2,7H2,1H3,(H,13,17)", "smiles": "O=C(OCC)NC(CO)C(O)C1=CC=C(C=C1)[N+](=O)[O-]"}, {"compound_id": 3440236, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(3,4-DIMETHYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "CEGOVUBMOAXVDG-TURZUDJPSA-N", "inchi": "InChI=1S/C31H32N2O5/c1-20-10-11-24(16-21(20)2)30-17-29(32-33(30)22(3)34)23-12-14-26(15-13-23)38-18-25-8-6-7-9-27(25)28(19-36-4)31(35)37-5/h6-16,19,30H,17-18H2,1-5H3/b28-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4ccc(C)c(C)c4)C(=O)C"}, {"compound_id": 3437642, "pref_name": "1-(3-(4-PHENYLPIPERAZIN-1-YL)PROPYL)PYRROLIDIN-2-ONE", "inchikey": "XVZXUOUAULHXKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O/c21-17-8-4-10-20(17)11-5-9-18-12-14-19(15-13-18)16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2", "smiles": "O=C1CCCN1CCCN2CCN(CC2)c3ccccc3"}, {"compound_id": 3250345, "pref_name": "METHYL 6-FORMYL-4,7,9-TRIHYDROXY-1-PHENAZINECARBOXYLATE", "inchikey": "CRANETCJDDEINO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O6/c1-23-15(22)6-2-3-8(19)13-11(6)16-14-10(21)4-9(20)7(5-18)12(14)17-13/h2-5,19-21H,1H3", "smiles": "COC(=O)c1ccc(c2c1nc3c(cc(c(c3n2)C=O)O)O)O"}, {"compound_id": 3228002, "pref_name": "ISAZOFOS", "inchikey": "XRHGWAGWAHHFLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3", "smiles": "CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C"}, {"compound_id": 3240467, "pref_name": "A-(BROMOMETHYL)BENZYL ALCOHOL", "inchikey": "DAHHEUQBMDBSLO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6H2", "smiles": "BrCC(O)C=1C=CC=CC1"}, {"compound_id": 3220345, "pref_name": "4-[[4-(AMINOCARBONYL)PHENYL]AZO]-3-HYDROXY-N-(2-METHOXYPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "HULNYTPFPARJMG-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20N4O4/c1-33-21-9-5-4-8-20(21)27-25(32)19-14-16-6-2-3-7-18(16)22(23(19)30)29-28-17-12-10-15(11-13-17)24(26)31/h2-14,30H,1H3,(H2,26,31)(H,27,32)", "smiles": "O=C(N)C1=CC=C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC=4C=CC=CC4OC)C=C1"}, {"compound_id": 3438715, "pref_name": "N-[(E)-1-(1H-BENZIMIDAZOL-2-YL)-2-(4-METHYLPHENYL)VINYL]BENZAMIDE", "inchikey": "JBXRJXORKDOBEU-RCCKNPSSSA-N", "inchi": "InChI=1S/C23H19N3O/c1-16-11-13-17(14-12-16)15-21(26-23(27)18-7-3-2-4-8-18)22-24-19-9-5-6-10-20(19)25-22/h2-15H,1H3,(H,24,25)(H,26,27)/b21-15+", "smiles": "Cc1ccc(\\C=C(\\NC(=O)c2ccccc2)/c3nc4ccccc4[nH]3)cc1"}, {"compound_id": 2318933, "pref_name": "CARMOTEROL", "inchikey": "IHOXNOQMRZISPV-YJYMSZOUSA-N", "inchi": "InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1", "smiles": "COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1"}, {"compound_id": 3451734, "pref_name": "ETHYL 4-(4-FLUOROPHENYL)-1,6-DIMETHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "PJPJHBDUWUDKNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17FN2O3/c1-4-21-14(19)12-9(2)18(3)15(20)17-13(12)10-5-7-11(16)8-6-10/h5-8,13H,4H2,1-3H3,(H,17,20)", "smiles": "CCOC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(F)cc2"}, {"compound_id": 3201267, "pref_name": "DISODIUM 1-AMINO-4-[[3-[(2,3-DIBROMO-1-OXOPROPYL)AMINO]-2,4,6-TRIMETHYL-5-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "SQRKXGOXNHPTSS-UHFFFAOYSA-L", "inchi": "InChI=1/C26H23Br2N3O9S2.2Na/c1-10-21(11(2)25(42(38,39)40)12(3)22(10)31-26(34)15(28)9-27)30-16-8-17(41(35,36)37)20(29)19-18(16)23(32)13-6-4-5-7-14(13)24(19)33;;/h4-8,15,30H,9,29H2,1-3H3,(H,31,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=C(C(NC(=O)C(Br)CBr)=C(C(=C4C)S(=O)(=O)[O-])C)C)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3220874, "pref_name": "10,10-DIMETHYLANTHRACEN-9(10H)-ONE", "inchikey": "GWFCYDIAPRIMLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O/c1-16(2)13-9-5-3-7-11(13)15(17)12-8-4-6-10-14(12)16/h3-10H,1-2H3", "smiles": "CC1(C)c2ccccc2C(=O)c2c1cccc2"}, {"compound_id": 3204739, "pref_name": "CHLOROCYCLOBUTANE", "inchikey": "STJYMUBZVMSMBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Cl/c5-4-2-1-3-4/h4H,1-3H2", "smiles": "ClC1CCC1"}, {"compound_id": 3206216, "pref_name": "ALUMINUM POTASSIUM SULFATE", "inchikey": "GRLPQNLYRHEGIJ-UHFFFAOYSA-J", "inchi": "InChI=1S/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4", "smiles": "[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O"}, {"compound_id": 3259219, "pref_name": "AZIMSULFURON", "inchikey": "MAHPNPYYQAIOJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(cnn2C)-c2nnn(C)n2)n1"}, {"compound_id": 2124830, "pref_name": "OMEGA-3-ACID ETHYL ESTERS", "inchikey": "DTMGIJFHGGCSLO-FIAQIACWSA-N", "inchi": "InChI=1S/C24H36O2.C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3;5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;6-5-,9-8-,12-11-,15-14-,18-17-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC.CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC"}, {"compound_id": 3457088, "pref_name": "2-(4-CHLOROPHENYL)-2-CYANO-1,3-DITHIAN-5-YL 2-(4-CHLOROPHENYL)-3-METHYLBUTANOATE", "inchikey": "JPUBYHXSEQFYCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21Cl2NO2S2/c1-14(2)20(15-3-7-17(23)8-4-15)21(26)27-19-11-28-22(13-25,29-12-19)16-5-9-18(24)10-6-16/h3-10,14,19-20H,11-12H2,1-2H3", "smiles": "CC(C)C(C(=O)OC1CSC(SC1)(C#N)c2ccc(Cl)cc2)c3ccc(Cl)cc3"}, {"compound_id": 3455768, "pref_name": "(S)-S-23121", "inchikey": "ONNQFZOZHDEENE-JTQLQIEISA-N", "inchi": "InChI=1S/C18H15ClFNO3/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23/h1,8-10H,4-7H2,2H3/t10-/m0/s1", "smiles": "C[C@H](Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C#C"}, {"compound_id": 3232335, "pref_name": "NAPHTHALENE, 2-(2,2-DIMETHOXYETHOXY)-", "inchikey": "CFMNTNDYLXCBPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O3/c1-15-14(16-2)10-17-13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14H,10H2,1-2H3", "smiles": "COC(COc1cc2c(cccc2)cc1)OC"}, {"compound_id": 3250663, "pref_name": "SELENOUREA, N,N-DIMETHYL-", "inchikey": "NKVPNDQSRUNYEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2Se/c1-5(2)3(4)6/h4H2,1-2H3", "smiles": "CN(C)C(N)=[Se]"}, {"compound_id": 3455356, "pref_name": "(E/Z)-2-CHLORO-N-(2-METHOXYETHYL)-N-(1-PHENYLHEX-1-ENYL)ACETAMIDE", "inchikey": "SRVUFGINSXGICQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClNO2/c1-3-4-6-11-16(15-9-7-5-8-10-15)19(12-13-21-2)17(20)14-18/h5,7-11H,3-4,6,12-14H2,1-2H3", "smiles": "CCCC\\C=C(/N(CCOC)C(=O)CCl)\\c1ccccc1"}, {"compound_id": 3246432, "pref_name": "2-[2-(DIETHYLAMINO)ETHOXY]ETHYL 2-(4-ISOBUTYLPHENYL)BUTYRATE", "inchikey": "IWCUIKPFNBGDGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H37NO3/c1-6-21(20-11-9-19(10-12-20)17-18(4)5)22(24)26-16-15-25-14-13-23(7-2)8-3/h9-12,18,21H,6-8,13-17H2,1-5H3", "smiles": "CCC(C(=O)OCCOCCN(CC)CC)c1ccc(CC(C)C)cc1"}, {"compound_id": 3233739, "pref_name": "M-(TRIFLUOROMETHYL)BENZAMIDE", "inchikey": "XBGXGCOLWCMVOI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F3NO/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)", "smiles": "O=C(N)C1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 3210642, "pref_name": "(E)-2-BROMO-2-BUTENENITRILE", "inchikey": "WOUZQGAYHWFJNF-DUXPYHPUSA-N", "inchi": "InChI=1/C4H4BrN/c1-2-4(5)3-6/h2H,1H3", "smiles": "N#CC(Br)=CC"}, {"compound_id": 3430449, "pref_name": "METHYLEUPARIN", "inchikey": "XFSSPJGVPRWHLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O3/c1-8(2)12-6-10-5-11(9(3)15)14(16-4)7-13(10)17-12/h5-7H,1H2,2-4H3", "smiles": "COc1cc2oc(cc2cc1C(=O)C)C(=C)C"}, {"compound_id": 3256641, "pref_name": "ACETAMIDE, N-(2,5-DICHLORO-4-NITROPHENYL)-", "inchikey": "YOKGZPNQGIYATO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2N2O3/c1-4(13)11-7-2-6(10)8(12(14)15)3-5(7)9/h2-3H,1H3,(H,11,13)", "smiles": "CC(=O)Nc1cc(Cl)c(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3230115, "pref_name": "DISODIUM 4,4'-BIS[(4-MORPHOLINO-6-O-TOLUIDINO-1,3,5-TRIAZIN-2-YL)AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "NPCQBBQZOWVQDB-YHPRVSEPSA-L", "inchi": "InChI=1/C42H44N12O8S2.2Na/c1-27-7-3-5-9-33(27)45-39-47-37(49-41(51-39)53-17-21-61-22-18-53)43-31-15-13-29(35(25-31)63(55,56)57)11-12-30-14-16-32(26-36(30)64(58,59)60)44-38-48-40(46-34-10-6-4-8-28(34)2)52-42(50-38)54-19-23-62-24-20-54;;/h3-16,25-26H,17-24H2,1-2H3,(H,55,56,57)(H,58,59,60)(H2,43,45,47,49,51)(H2,44,46,48,50,52);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC=3N=C(N=C(N3)N4CCOCC4)NC=5C=CC=CC5C)NC=6N=C(N=C(N6)N7CCOCC7)NC=8C=CC=CC8C"}, {"compound_id": 3220961, "pref_name": "BUTANOIC ACID, 3-PHENYLPROPYL ESTER", "inchikey": "IWBHCESPSIQPME-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3", "smiles": "CCCC(=O)OCCCc1ccccc1"}, {"compound_id": 3215811, "pref_name": "METHYLCHRYSENE, 1-", "inchikey": "LQKGSLMFGWWLIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14/c1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18/h2-12H,1H3", "smiles": "Cc1c2ccc3c(ccc4c3cccc4)c2ccc1"}, {"compound_id": 3194440, "pref_name": "2-UNDECEN-1-OL", "inchikey": "SKBIQKQBLQHOSU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10,12H,2-8,11H2,1H3", "smiles": "CCCCCCCCC=CCO"}, {"compound_id": 3457511, "pref_name": "4-(4-HYDROXYBENZYLIDENE)-1-(4-OXO-2-PHENYL-4HCHROMEN-6-YL)-2-PHENYL-1H-IMIDAZOL-5-ONE", "inchikey": "FWXQJJFYMYPPOX-YZSQISJMSA-N", "inchi": "InChI=1S/C31H20N2O4/c34-24-14-11-20(12-15-24)17-26-31(36)33(30(32-26)22-9-5-2-6-10-22)23-13-16-28-25(18-23)27(35)19-29(37-28)21-7-3-1-4-8-21/h1-19,34H/b26-17+", "smiles": "Oc1ccc(\\C=C/2\\N=C(N(C2=O)c3ccc4OC(=CC(=O)c4c3)c5ccccc5)c6ccccc6)cc1"}, {"compound_id": 3206962, "pref_name": "6-NITROPIPERONYL ALCOHOL", "inchikey": "XSKQKDTZQNFCCB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2", "smiles": "O=[N+]([O-])C1=CC=2OCOC2C=C1CO"}, {"compound_id": 3225231, "pref_name": "(S)-1,3-DIHYDRO-A-(2-METHYLPROPYL)-1,3-DIOXO-2H-ISOINDOLE-2-ACETIC ACID", "inchikey": "RMOSZIHTPMEZAP-NSHDSACASA-N", "inchi": "InChI=1/C14H15NO4/c1-8(2)7-11(14(18)19)15-12(16)9-5-3-4-6-10(9)13(15)17/h3-6,8,11H,7H2,1-2H3,(H,18,19)", "smiles": "O=C(O)C(N1C(=O)C=2C=CC=CC2C1=O)CC(C)C"}, {"compound_id": 3209077, "pref_name": "DIETHYL ETHER", "inchikey": "RTZKZFJDLAIYFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3", "smiles": "CCOCC"}, {"compound_id": 3451105, "pref_name": "(E)-5,7-HYDROXY-2-(3,4,5-TRIHYDROXYSTYRYL)-4HCHROMEN-4-ONE", "inchikey": "VWZZNVCSKHLBPY-OWOJBTEDSA-N", "inchi": "InChI=1S/C17H12O7/c18-9-5-11(19)16-12(20)7-10(24-15(16)6-9)2-1-8-3-13(21)17(23)14(22)4-8/h1-7,18-19,21-23H/b2-1+", "smiles": "Oc1cc(O)c2C(=O)C=C(Oc2c1)\\C=C\\c3cc(O)c(O)c(O)c3"}, {"compound_id": 3193843, "pref_name": "HEXAHYDRO-2',4-DIMETHYLSPIRO[1,3-DITHIOLO[4,5-C]FURAN-2,3'(2'H)-FURAN]", "inchikey": "KKEFRICKADNKCV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2S2/c1-6-9-8(5-12-6)13-10(14-9)3-4-11-7(10)2/h6-9H,3-5H2,1-2H3", "smiles": "O1CCC2(SC3COC(C)C3S2)C1C"}, {"compound_id": 3201472, "pref_name": "PRIDEPERONE", "inchikey": "XMRWAAOHXNIGHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24FN3O3/c1-30-21-7-2-16(15-25)14-20(21)23(29)26-10-13-27-11-8-18(9-12-27)22(28)17-3-5-19(24)6-4-17/h2-7,14,18H,8-13H2,1H3,(H,26,29)", "smiles": "COc1ccc(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(F)cc3)C#N"}, {"compound_id": 3227147, "pref_name": "3,4-METHYLENEDIOXYPHENETHYLAMINE", "inchikey": "RRIRDPSOCUCGBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6,10H2", "smiles": "[Cl-].NCCc1cc2c(OCO2)cc1.[H+]"}, {"compound_id": 3459370, "pref_name": "3-(P-ANISYL)-4-{6'-(COUMARIN-3'-YL)-IMIDAZO[2,1-B][1,3,4]THIADIAZOL-2'-YL}-SYDNONE", "inchikey": "GQTAYGQNJIZRCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13N5O5S/c1-30-14-8-6-13(7-9-14)27-18(21(29)32-25-27)19-24-26-11-16(23-22(26)33-19)15-10-12-4-2-3-5-17(12)31-20(15)28/h2-11H,1H3", "smiles": "COc1ccc(cc1)n2n[o+]c([O-])c2c3nn4cc(nc4s3)C5=Cc6ccccc6OC5=O"}, {"compound_id": 3216985, "pref_name": "DIETHYL PROPANEPHOSPHONATE", "inchikey": "RUIKOPXSCCGLOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17O3P/c1-4-7-11(8,9-5-2)10-6-3/h4-7H2,1-3H3", "smiles": "CCCP(=O)(OCC)OCC"}, {"compound_id": 3450653, "pref_name": "N-(2-CHLOROTHIAZOL-5-YL)METHYL-5,6-DIHYDRO-4-METHYL-2-CYANOIMINOPIPERAZIN-3-ONE", "inchikey": "VBRKFTSGUXSHIC-ZSOIEALJSA-N", "inchi": "InChI=1S/C10H10ClN5OS/c1-15-2-3-16(8(9(15)17)14-6-12)5-7-4-13-10(11)18-7/h4H,2-3,5H2,1H3/b14-8-", "smiles": "CN1CCN(Cc2cnc(Cl)s2)\\C(=N/C#N)\\C1=O"}, {"compound_id": 3244975, "pref_name": "BENZALDEHYDE SEMICARBAZONE", "inchikey": "AKGUXECGGCUDCV-UXBLZVDNSA-N", "inchi": "InChI=1/C8H9N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)", "smiles": "O=C(N)NN=CC=1C=CC=CC1"}, {"compound_id": 3454519, "pref_name": "N-BENZYL-2-BENZYLAMINO-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "IKCHDUCWNVEFDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O3S/c1-22(2)13-19(23-15-17-9-5-3-6-10-17)21(20(25)14-22)28(26,27)24-16-18-11-7-4-8-12-18/h3-12,23-24H,13-16H2,1-2H3", "smiles": "CC1(C)CC(=O)C(=C(C1)NCc2ccccc2)S(=O)(=O)NCc3ccccc3"}, {"compound_id": 3242999, "pref_name": "REDOXCITRININ", "inchikey": "CBUOBMSAFIYYEJ-ZCFIWIBFSA-N", "inchi": "InChI=1S/C13H16O4/c1-6(9(4)15)11-7(2)12(16)8(3)13(17)10(11)5-14/h5-6,16-17H,1-4H3/t6-/m1/s1", "smiles": "Cc1c(c(c(c(c1O)C)O)C=O)[C@H](C)C(=O)C"}, {"compound_id": 3196800, "pref_name": "YANGONIN", "inchikey": "XLHIYUYCSMZCCC-VMPITWQZSA-N", "inchi": "InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+", "smiles": "COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC"}, {"compound_id": 3234041, "pref_name": "ETHYL 2-METHYLPENTA-3,4-DIENOATE", "inchikey": "DDZLNKMWFGDTAX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3", "smiles": "O=C(OCC)C(C=C=C)C"}, {"compound_id": 3446899, "pref_name": "3-(PHENYLIMINO)TETRAHYDRO-[1,3,4]THIADIAZOLO[3,4-A]PYRIDAZINE-1(3H)-THIONE", "inchikey": "KDFTYXGFQYBZTR-QBFSEMIESA-N", "inchi": "InChI=1S/C12H13N3S2/c16-12-15-9-5-4-8-14(15)11(17-12)13-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2/b13-11-", "smiles": "S=C1S\\C(=N/c2ccccc2)\\N3CCCCN13"}, {"compound_id": 3211207, "pref_name": "4-THIOPHENYL DIPHENYL SULFONIUM HEXAFLUOROANTIMONATE", "inchikey": "SQPBZCDQRJYQKD-UHFFFAOYSA-H", "inchi": "InChI=1S/C24H19S2.6FH.Sb/c1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;;;;;;;/h1-19H;6*1H;/q+1;;;;;;;+5/p-6", "smiles": "F[Sb-](F)(F)(F)(F)F.S(C1=CC=CC=C1)C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3209314, "pref_name": "N-(2-HYDROXYETHYL)-N-(3-HYDROXYPROPYL)-P-TOLUENESULPHONAMIDE", "inchikey": "RUCCTVXPDZVRIG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19NO4S/c1-11-3-5-12(6-4-11)18(16,17)13(8-10-15)7-2-9-14/h3-6,14-15H,2,7-10H2,1H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)C)N(CCO)CCCO"}, {"compound_id": 3450133, "pref_name": 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"InChI=1/C9H6Cl3N3O/c10-4-1-5(11)9(6(12)2-4)15-8(16)3-7(13)14-15/h1-3,14H,13H2", "smiles": "O=C1C=C(N)NN1C=2C(Cl)=CC(Cl)=CC2Cl"}, {"compound_id": 3238613, "pref_name": "3-PENTANONE, 4-METHYL-1-PHENYL-", "inchikey": "QATHVLKLWVUSRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(C)C(=O)CCc1ccccc1"}, {"compound_id": 3448852, "pref_name": "(2R,3S,3AS,9BR)-2-ETHYL-3-(2-ETHYLBENZYLOXY)-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "MHXLGMLVZOLHQH-CZYKHXBRSA-N", "inchi": "InChI=1S/C22H26O3/c1-3-15-9-5-6-10-16(15)13-23-21-19(4-2)25-20-18-12-8-7-11-17(18)14-24-22(20)21/h5-12,19-22H,3-4,13-14H2,1-2H3/t19-,20-,21+,22+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OCc4ccccc4CC"}, {"compound_id": 3446390, "pref_name": "2-(5-(4-METHYLBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "FRSKITNPPDAUKH-POHAHGRESA-N", "inchi": "InChI=1S/C13H11NO4S/c1-8-2-4-9(5-3-8)6-10-12(17)14(7-11(15)16)13(18)19-10/h2-6H,7H2,1H3,(H,15,16)/b10-6-", "smiles": "Cc1ccc(\\C=C\\2/SC(=O)N(CC(=O)O)C2=O)cc1"}, {"compound_id": 3238638, "pref_name": "4-BROMO-2-FLUORO-1,1'-BIPHENYL", "inchikey": "HTRNHWBOBYFTQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8BrF/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H", "smiles": "Fc1cc(Br)ccc1c1ccccc1"}, {"compound_id": 3449210, "pref_name": "(2R,3S,4R,5S,)-7-BENZYLAMINO-3,4-DIHYDROXY-2-(HYDROXYMETHYL)-1-OXA-6,8-DIAZASPIRO[4.4]NON-6-EN-9-ONE", "inchikey": "YFRDJFLTPFWOJT-ZHSDAYTOSA-N", "inchi": "InChI=1S/C14H17N3O5/c18-7-9-10(19)11(20)14(22-9)12(21)16-13(17-14)15-6-8-4-2-1-3-5-8/h1-5,9-11,18-20H,6-7H2,(H2,15,16,17,21)/t9-,10-,11-,14-/m1/s1", "smiles": "OC[C@H]1O[C@]2(N=C(NCc3ccccc3)NC2=O)[C@H](O)[C@@H]1O"}, {"compound_id": 3440766, "pref_name": "(Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-1-(4-METHYL)BENZYL-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDINE", "inchikey": "UCGNFVGRVMODFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26ClN5O2/c1-4-26(13-18-9-10-20(22)23-11-18)21-19(27(28)29)14-25(15-24(21)3)12-17-7-5-16(2)6-8-17/h5-11H,4,12-15H2,1-3H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(Cc3ccc(C)cc3)CN2C)[N+](=O)[O-]"}, {"compound_id": 3428032, "pref_name": "N-(2-(4-BENZYLPIPERIDIN-1-YL)ETHYL)-2-BROMOBENZAMIDE ", "inchikey": "KSWJWAMENMYHDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25BrN2O/c22-20-9-5-4-8-19(20)21(25)23-12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)", "smiles": "Brc1ccccc1C(=O)NCCN2CCC(Cc3ccccc3)CC2"}, {"compound_id": 3451397, "pref_name": "N-((4-AMINO-5-THIOXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)METHYL)-2-(6-METHOXYNAPHTHALEN-2-YL)PROPANAMIDE", "inchikey": "NHTOLOWTTIZWPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O2S/c1-10(16(23)19-9-15-20-21-17(25)22(15)18)11-3-4-13-8-14(24-2)6-5-12(13)7-11/h3-8,10H,9,18H2,1-2H3,(H,19,23)(H,21,25)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)NCC3=NNC(=S)N3N"}, {"compound_id": 3237694, "pref_name": "2-ETHYLHEXYL GLYCIDYL ETHER", "inchikey": "BBBUAWSVILPJLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-5-6-10(4-2)7-12-8-11-9-13-11/h10-11H,3-9H2,1-2H3", "smiles": "CCCCC(CC)COCC1CO1"}, {"compound_id": 3446203, "pref_name": "9-SEC-BUTOXYMETHYL-7,8,10,11-TETRAHYDRO-7,11-DIAZA-9-PHOSPHA-CYCLOOCTA[DE]NAPHTHALENE 9-SELENIDE", "inchikey": "AOMOXZNZGSVWAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N2OPSe/c1-3-13(2)20-12-21(22)10-18-15-8-4-6-14-7-5-9-16(17(14)15)19-11-21/h4-9,13,18-19H,3,10-12H2,1-2H3", "smiles": "CCC(C)OCP1(=[Se])CNc2cccc3cccc(NC1)c23"}, {"compound_id": 3433058, "pref_name": "SACHACONITINE", "inchikey": "NGWMZXLZSGJSRI-JPAZAREGSA-N", "inchi": "InChI=1S/C23H37NO4/c1-5-24-11-21(2)7-6-17(28-4)23-13-8-12-15(27-3)10-22(26,18(13)19(12)25)14(20(23)24)9-16(21)23/h12-20,25-26H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22+,23-/m1/s1", "smiles": "CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14"}, {"compound_id": 3455937, "pref_name": "[{(1S)-1-FLUORO-1-[6-(TRIFLUOROMETHYL)PYRIDIN-3-YL]ETHYL}(METHYL)OXIDO-LAMBDA6-SULFANYLIDENE]CYANAMIDE", "inchikey": "GCBMZCYVHXHTIQ-DUOAPZILSA-N", "inchi": "InChI=1S/C10H9F4N3OS/c1-9(11,19(2,18)17-6-15)7-3-4-8(16-5-7)10(12,13)14/h3-5H,1-2H3/t9-,19?/m0/s1", "smiles": "C[C@@](F)(c1ccc(nc1)C(F)(F)F)S(=O)(=NC#N)C"}, {"compound_id": 3444243, "pref_name": "4,6-BIS(M-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL DIACETYLCARBAMODITHIOATE", "inchikey": "QRRBGLAFHSUXQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N6O2S2/c1-13-7-5-9-17(11-13)23-19-25-20(24-18-10-6-8-14(2)12-18)27-21(26-19)32-22(31)28(15(3)29)16(4)30/h5-12H,1-4H3,(H2,23,24,25,26,27)", "smiles": "CC(=O)N(C(=O)C)C(=S)Sc1nc(Nc2cccc(C)c2)nc(Nc3cccc(C)c3)n1"}, {"compound_id": 3435357, "pref_name": "[1-(6-CHLORO-3-PYRIDYL)ETHYL-METHYL-OXO-LAMBDA6-SULFANYLIDENE]CYANAMIDE ", "inchikey": "FEXDVTRZRUHVJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN3OS/c1-7(15(2,14)13-6-11)8-3-4-9(10)12-5-8/h3-5,7H,1-2H3", "smiles": "CC(c1ccc(Cl)nc1)S(=O)(=NC#N)C"}, {"compound_id": 3250469, "pref_name": "3,4,5-TRIFLUOROANILINE", "inchikey": "SZRDJHHKIJHJHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4F3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2", "smiles": "Nc1cc(F)c(F)c(F)c1"}, {"compound_id": 3211527, "pref_name": "1-CHLORO-2-FLUORO-3-NITROBENZENE", "inchikey": "RBAHXNSORRGCQA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3ClFNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H", "smiles": "O=[N+]([O-])C=1C=CC=C(Cl)C1F"}, {"compound_id": 3203903, "pref_name": "DIMETHYL 2,3-DICHLOROSUCCINATE", "inchikey": "JBNBHRIGUASWJK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8Cl2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3", "smiles": "O=C(OC)C(Cl)C(Cl)C(=O)OC"}, {"compound_id": 3248902, "pref_name": "PENTAGLYCOL ETHER SULFATE", "inchikey": "JDFRNFXDFNZJQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O11S/c15-1-2-19-3-4-20-5-6-21-7-8-22-9-10-23-11-12-24-13-14-25-26(16,17)18/h15H,1-14H2,(H,16,17,18)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3427006, "pref_name": "DICLOFOP-METHYL", "inchikey": "BACHBFVBHLGWSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3", "smiles": "COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3456685, "pref_name": "1,1,1-TRIFLUORO-3-(2-(PHENYLAMINO)PHENYLTHIO)PROPAN-2-ONE", "inchikey": "XVPCSUHGTMGLFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F3NOS/c16-15(17,18)14(20)10-21-13-9-5-4-8-12(13)19-11-6-2-1-3-7-11/h1-9,19H,10H2", "smiles": "FC(F)(F)C(=O)CSc1ccccc1Nc2ccccc2"}, {"compound_id": 3458278, "pref_name": "5-(4-CHLOROPHENYL)-6,7,8,9-TETRAHYDRO-2-PHENYLPYRIMIDO[4,5-B]QUINOLIN-4(3H,5H,10H)-ONE", "inchikey": "GUPVVBGCBZAPDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20ClN3O/c24-16-12-10-14(11-13-16)19-17-8-4-5-9-18(17)25-22-20(19)23(28)27-21(26-22)15-6-2-1-3-7-15/h1-3,6-7,10-13,19H,4-5,8-9H2,(H2,25,26,27,28)", "smiles": "Clc1ccc(cc1)C2C3=C(CCCC3)NC4=C2C(=O)NC(=N4)c5ccccc5"}, {"compound_id": 3426680, "pref_name": "2-(BIPHENYL-2-YLOXYMETHYL)-4,5-DIHYDRO-1H-IMIDAZOLE 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"2-\u200bDODECENAL", "inchikey": "SSNZFFBDIMUILS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3", "smiles": "CCCCCCCCCC=CC=O"}, {"compound_id": 3460334, "pref_name": "N-(4-METHYLBENZYL)-2-[(3-PHENYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "BHRNPQYGAFLEAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N5O2S/c1-17-11-13-18(14-12-17)15-27-22(32)16-34-26-28-21-10-6-5-9-20(21)24-29-25(33)23(30-31(24)26)19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,27,32)", "smiles": "Cc1ccc(CNC(=O)CSC2=Nc3ccccc3C4=NC(=O)C(=NN24)c5ccccc5)cc1"}, {"compound_id": 3225921, "pref_name": "ETHYL 9-OXO-3-(PHENYLSULPHONYL)-9H-THIOXANTHENE-1-CARBOXYLATE", "inchikey": "GMZGPOQKBSMQOG-UHFFFAOYSA-N", "inchi": "InChI=1/C22H16O5S2/c1-2-27-22(24)17-12-15(29(25,26)14-8-4-3-5-9-14)13-19-20(17)21(23)16-10-6-7-11-18(16)28-19/h3-13H,2H2,1H3", "smiles": "O=C(OCC)C1=CC(=CC=2SC=3C=CC=CC3C(=O)C21)S(=O)(=O)C=4C=CC=CC4"}, {"compound_id": 3212708, "pref_name": "EPROVAFEN", "inchikey": "DMDLRGRLIWYPQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O2S/c19-18(20)12-5-4-10-16-13-14-17(21-16)11-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)", "smiles": "OC(=O)CCCCc1sc(CCCc2ccccc2)cc1"}, {"compound_id": 3234503, "pref_name": "BENZENESULFONAMIDE, 3-AMINO-4-HYDROXY-N,N-DIMETHYL-", "inchikey": "BLKRLPPJSAMUNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O3S/c1-10(2)14(12,13)6-3-4-8(11)7(9)5-6/h3-5,11H,9H2,1-2H3", "smiles": "CN(C)S(=O)(=O)c1ccc(O)c(N)c1"}, {"compound_id": 3228780, "pref_name": "CARBONIC ACID, DIMETHYL ESTER, POLYMER WITH 1,6-HEXANEDIOL", "inchikey": "MCQSEGPNPRDOCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2.C3H6O3/c7-5-3-1-2-4-6-8;1-5-3(4)6-2/h7-8H,1-6H2;1-2H3", "smiles": "COC(=O)OC.OCCCCCCO"}, {"compound_id": 3198988, "pref_name": "AMINES, TALLOW, 7+3 EO (R=CH3)", "inchikey": "UIMZLIIYLUBAQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H45NO10/c1-22(2-6-25-10-12-27-8-4-23)3-7-26-11-14-29-16-18-31-20-21-32-19-17-30-15-13-28-9-5-24/h23-24H,2-21H2,1H3", "smiles": "OCCOCCOCCN(C)CCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3202054, "pref_name": "6-(HEXYLTHIO)-1H-PURINE", "inchikey": "DPEYVWBFEYXFIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N4S/c1-2-3-4-5-6-16-11-9-10(13-7-12-9)14-8-15-11/h7-8H,2-6H2,1H3,(H,12,13,14,15)", "smiles": "CCCCCCSc1ncnc2c1[nH]cn2"}, {"compound_id": 3431705, "pref_name": "(3-(1-(BENZYLCARBAMOYL)ETHYL)PHENYL)(PHENYL)METHYLBENZYLCARBAMATE ", "inchikey": "SGHPXTZZZLZTBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H30N2O3/c1-23(30(34)32-21-24-12-5-2-6-13-24)27-18-11-19-28(20-27)29(26-16-9-4-10-17-26)36-31(35)33-22-25-14-7-3-8-15-25/h2-20,23,29H,21-22H2,1H3,(H,32,34)(H,33,35)", "smiles": "CC(C(=O)NCc1ccccc1)c2cccc(c2)C(OC(=O)NCc3ccccc3)c4ccccc4"}, {"compound_id": 3451516, "pref_name": "4-(5-BROMO-2-(4-BROMOBENZYLOXY)PHENYL)MORPHOLINE", "inchikey": "ZFALCRJAZYUXSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Br2NO2/c18-14-3-1-13(2-4-14)12-22-17-6-5-15(19)11-16(17)20-7-9-21-10-8-20/h1-6,11H,7-10,12H2", "smiles": "Brc1ccc(COc2ccc(Br)cc2N3CCOCC3)cc1"}, {"compound_id": 3221578, "pref_name": "[4-[(4-BROMO-2-CYANOPHENYL)CARBAMOYL]PHENYL]METHYL-ETHOXYPHOSPHINIC ACID", "inchikey": "MSDJJQRZCRBFCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16BrN2O4P/c1-2-24-25(22,23)11-12-3-5-13(6-4-12)17(21)20-16-8-7-15(18)9-14(16)10-19/h3-9H,2,11H2,1H3,(H,20,21)(H,22,23)", "smiles": "CCOP(=O)(Cc1ccc(cc1)C(=Nc1ccc(cc1C#N)Br)O)O"}, {"compound_id": 3232380, "pref_name": "(PENTAFLUOROPHENYL)ACETONITRILE", "inchikey": "YDNOJUAQBFXZCR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H2F5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2", "smiles": "N#CCC=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3218113, "pref_name": "(2S,3S,4S,5R)-6-[5-[(E)-2-CARBOXYETHENYL]-2-HYDROXYPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "BSOMSDFTZKNUHY-DXCVSUPFSA-N", "inchi": "InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15?/m0/s1", "smiles": "c1cc(c(cc1/C=C/C(=O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3225119, "pref_name": "2-BROMOACRYLIC ACID", "inchikey": "HMENQNSSJFLQOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3BrO2/c1-2(4)3(5)6/h1H2,(H,5,6)", "smiles": "OC(=O)C(=C)Br"}, {"compound_id": 3197900, "pref_name": "SODIUM 2-(HEXYLOXY)ETHYL SULPHATE", "inchikey": "DDOCWORBIBZICT-UHFFFAOYSA-M", "inchi": "InChI=1/C8H18O5S.Na/c1-2-3-4-5-6-12-7-8-13-14(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OCCOCCCCCC"}, {"compound_id": 3446620, "pref_name": "2,2-DIBROMO-3,3-DIMETHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)BUTANAMIDE", "inchikey": "QXEDIQDMGQJAOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Br2F3N3OS/c1-7(2,3)8(10,11)4(18)15-6-17-16-5(19-6)9(12,13)14/h1-3H3,(H,15,17,18)", "smiles": "CC(C)(C)C(Br)(Br)C(=O)Nc1nnc(s1)C(F)(F)F"}, {"compound_id": 3242447, "pref_name": "BEMESETRON", "inchikey": "MNJNPLVXBISNSX-PBWFPOADSA-N", "inchi": "InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?", "smiles": "C[NH+]1[C@@H]2CC[C@H]1CC(C2)OC(=O)c3cc(Cl)cc(Cl)c3"}, {"compound_id": 3242862, "pref_name": "OCTANOIC ACID, HEXADECYL ESTER", "inchikey": "DWMMZQMXUWUJME-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-26-24(25)22-20-18-8-6-4-2/h3-23H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCCCCC"}, {"compound_id": 3455989, "pref_name": "2-(DIMETHYLAMINO)-6-METHYLPYRIMIDIN-4-YL DIMETHYLCARBAMATE", "inchikey": "CIANCMXBOHYMSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N4O2/c1-7-6-8(16-10(15)14(4)5)12-9(11-7)13(2)3/h6H,1-5H3", "smiles": "CN(C)C(=O)Oc1cc(C)nc(n1)N(C)C"}, {"compound_id": 3195941, "pref_name": "4-PROPENYL SYRINGOL (CIS)", "inchikey": "YFHOHYAUMDHSBX-PLNGDYQASA-N", "inchi": "InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4-7,12H,1-3H3/b5-4-", "smiles": "C/C=CC1=CC(=C(C(=C1)OC)O)OC"}, {"compound_id": 3258087, "pref_name": "2,4-DIMETHYL-1,3-DIOXANE", "inchikey": "VREPYGYMOSZTKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-5-3-4-7-6(2)8-5/h5-6H,3-4H2,1-2H3", "smiles": "O1CCC(OC1C)C"}, {"compound_id": 3451902, "pref_name": "6-METHYL-N-(3-(4-NITROPHENYL)-5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZO[D]THIAZOL-2-AMINE", "inchikey": "WGPZMWCOCPJFDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N7O2S/c1-13-4-9-17-18(11-13)31-21(23-17)26-27-19(14-5-7-16(8-6-14)28(29)30)24-25-20(27)15-3-2-10-22-12-15/h2-12H,1H3,(H,23,26)", "smiles": "Cc1ccc2nc(Nn3c(nnc3c4cccnc4)c5ccc(cc5)[N+](=O)[O-])sc2c1"}, {"compound_id": 3249825, "pref_name": "PENT-3-EN-2-OL", "inchikey": "GJYMQFMQRRNLCY-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O/c1-3-4-5(2)6/h3-6H,1-2H3", "smiles": "OC(C=CC)C"}, {"compound_id": 3224432, "pref_name": "(E)-14-METHYLHEXADEC-8-ENAL", "inchikey": "HSGUJTMCFWXGAP-FNORWQNLSA-N", "inchi": "InChI=1/C17H32O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,16-17H,3-4,6,8-15H2,1-2H3", "smiles": "O=CCCCCCCC=CCCCCC(C)CC"}, {"compound_id": 3460110, "pref_name": "N-(2-CHLOROPHENYL)-3-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)PROPANAMIDE", "inchikey": "ADESTQRCCDLHEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN4O3/c1-9-15-12(18(20)21)8-17(9)7-6-13(19)16-11-5-3-2-4-10(11)14/h2-5,8H,6-7H2,1H3,(H,16,19)", "smiles": "Cc1nc(cn1CCC(=O)Nc2ccccc2Cl)[N+](=O)[O-]"}, {"compound_id": 3229701, "pref_name": "(Z)-N-[2-[2-(8-HEPTADECENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ETHYL]ETHYLENEDIAMINE", "inchikey": "SYNVBUPZJKYKQJ-KTKRTIGZSA-N", "inchi": "InChI=1/C24H48N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-27-21-23-28(24)22-20-26-19-18-25/h9-10,26H,2-8,11-23,25H2,1H3", "smiles": "CCCCCCCCC=C/CCCCCCCC1=NCCN1CCNCCN"}, {"compound_id": 3445466, "pref_name": "ISORETULINAL", "inchikey": "VVJAXIGCVFZTKR-ADKFANDOSA-N", "inchi": "InChI=1S/C21H24N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,12,15-16,19-20H,8-11H2,1-2H3/b14-3-/t15?,16-,19+,20+,21-/m1/s1", "smiles": "C\\C=C/1\\CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H](C=O)[C@@H]3N(C(=O)C)c5ccccc45"}, {"compound_id": 3228825, "pref_name": "4,8-DIMETHYLNONA-3,7-DIENENITRILE", "inchikey": "FRTXHDQZMMZCOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17N/c1-10(2)6-4-7-11(3)8-5-9-12/h6,8H,4-5,7H2,1-3H3", "smiles": "N#CCC=C(C)CCC=C(C)C"}, {"compound_id": 3451309, "pref_name": "N-(2-CHLOROBENZYL)-3-(3-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "HKIIASMDLWCWJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl2N3S/c18-14-6-3-5-12(10-14)16-8-9-22(21-16)17(23)20-11-13-4-1-2-7-15(13)19/h1-7,10H,8-9,11H2,(H,20,23)", "smiles": "Clc1cccc(c1)C2=NN(CC2)C(=S)NCc3ccccc3Cl"}, {"compound_id": 3433220, "pref_name": "O,O-DIMETHYL ALPHA-(2-NITRO-4-TRIFLUOROMETHYLPHENOXYACETOXY)-3-NITROBENZYLPHOSPHONATE", "inchikey": "XHCINBKJZFECHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16F3N2O10P/c1-30-34(29,31-2)17(11-4-3-5-13(8-11)22(25)26)33-16(24)10-32-15-7-6-12(18(19,20)21)9-14(15)23(27)28/h3-9,17H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(cc1[N+](=O)[O-])C(F)(F)F)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3239710, "pref_name": "3,9-DIHYDRO-9-METHYL-1H-PURINE-2,6-DIONE", "inchikey": "DHNIKYWYTSMDDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)", "smiles": "Cn1cnc2c1[nH]c(=O)[nH]c2=O"}, {"compound_id": 3249162, "pref_name": "2-(ISOPENTYLOXY)-5-PROPENYLANISOLE", "inchikey": "AJAOXJQJCYZJNH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O2/c1-5-6-13-7-8-14(15(11-13)16-4)17-10-9-12(2)3/h5-8,11-12H,9-10H2,1-4H3", "smiles": "O(C1=CC(=CC=C1OCCC(C)C)C=CC)C"}, {"compound_id": 3257031, "pref_name": "[D-ASP\u00b3]MC-RA", "inchikey": "FXSKUDKICQOZGL-JEPMYZTKSA-N", "inchi": "InChI=1S/C45H66N10O12/c1-24(21-25(2)35(67-8)22-30-13-10-9-11-14-30)16-17-31-26(3)38(58)53-33(43(63)64)18-19-37(57)55(7)29(6)41(61)50-28(5)40(60)52-32(15-12-20-48-45(46)47)42(62)54-34(44(65)66)23-36(56)49-27(4)39(59)51-31/h9-11,13-14,16-17,21,25-28,31-35H,6,12,15,18-20,22-23H2,1-5,7-8H3,(H,49,56)(H,50,61)(H,51,59)(H,52,60)(H,53,58)(H,54,62)(H,63,64)(H,65,66)(H4,46,47,48)/b17-16+,24-21+/t25-,26-,27-,28+,31-,32-,33+,34+,35-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3234854, "pref_name": "1-ETHYL-2,4-DINITROBENZENE", "inchikey": "RPQSKHWNIKZEAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O4/c1-2-6-3-4-7(9(11)12)5-8(6)10(13)14/h3-5H,2H2,1H3", "smiles": "CCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3233520, "pref_name": "LOVIRIDE", "inchikey": "CJPLEFFCVDQQFZ-INIZCTEOSA-N", "inchi": "InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1", "smiles": "CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c1c(Cl)cccc1Cl"}, {"compound_id": 3201597, "pref_name": "3,5-BIS(\u00df-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-1-BENZOPYRYLIUM CHLORIDE", "inchikey": "PYQZMBDFAKVXDM-FTIBDFQESA-M", "inchi": "InChI=1/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H", "smiles": "[Cl-].OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=3C=C(OC4OC(CO)C(O)C(O)C4O)C(=[O+]C3C1)C=5C=C(OC)C(O)=C(OC)C5"}, {"compound_id": 3438873, "pref_name": "2-(5-(1-AMINO-8-METHYL-[1,2,4]TRIAZOLO[4,3-A]QUINOXALIN-4-YLTHIO)-1,3,4-OXADIAZOL-2-YL)PHENOL", "inchikey": "ROUDPHXJCIMTEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N7O2S/c1-9-6-7-11-12(8-9)25-14(21-23-17(25)19)16(20-11)28-18-24-22-15(27-18)10-4-2-3-5-13(10)26/h2-8,26H,1H3,(H2,19,23)", "smiles": "Cc1ccc2nc(Sc3oc(nn3)c4ccccc4O)c5nnc(N)n5c2c1"}, {"compound_id": 3428117, "pref_name": "DITIOCARB SODIUM", "inchikey": "IOEJYZSZYUROLN-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1", "smiles": "[Na+].CCN(CC)C(=S)[S-]"}, {"compound_id": 3216801, "pref_name": "METHESTROL", "inchikey": "PYWBJEDBESDHNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O2/c1-5-17(15-7-9-19(21)13(3)11-15)18(6-2)16-8-10-20(22)14(4)12-16/h7-12,17-18,21-22H,5-6H2,1-4H3", "smiles": "CCC(C(CC)c1ccc(O)c(C)c1)c2ccc(O)c(C)c2"}, {"compound_id": 3260019, "pref_name": "NEOPINE", "inchikey": "NNDKZTBFZTWKLA-QISBLDNZSA-N", "inchi": "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1", "smiles": "COc1c2O[C@H]3[C@@H](O)CC=C4[C@H]5Cc(cc1)c2[C@@]34CCN5C"}, {"compound_id": 3215047, "pref_name": "2,8-DIHYDROXY-3-(3-OXO-1-PHENYLBUTYL)-4H-1-BENZOPYRAN-4-ONE (8-HYDROXYWARFARIN)", "inchikey": "RCTGERXIFCOAHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21-22H,10H2,1H3", "smiles": "CC(=O)CC(c1ccccc1)c1c(c2cccc(c2oc1=O)O)O"}, {"compound_id": 3243721, "pref_name": "2-(6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-YL)ETHYL ACETATE", "inchikey": "AWNOGHRWORTNEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3", "smiles": "CC(=O)OCCC1=CCC2CC1C2(C)C"}, {"compound_id": 3255710, "pref_name": "O-NITROCINNAMIC ACID", "inchikey": "BBQDLDVSEDAYAA-AATRIKPKSA-N", "inchi": "InChI=1/C9H7NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)", "smiles": "O=C(O)C=CC=1C=CC=CC1[N+](=O)[O-]"}, {"compound_id": 2124630, "pref_name": "METHOXSALEN", "inchikey": "QXKHYNVANLEOEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3", "smiles": "COc1c2occc2cc2ccc(=O)oc12"}, {"compound_id": 3220239, "pref_name": "DIVALPROEX SODIUM [USAN:USP]", "inchikey": "MSRILKIQRXUYCT-UHFFFAOYSA-M", "inchi": "InChI=1S/2C8H16O2.Na/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+1/p-1", "smiles": "[Na+].CCCC(CCC)C(O)=O.CCCC(CCC)C([O-])=O"}, {"compound_id": 3256188, "pref_name": "GLYCIDYL 2,2-DIMETHYLOCTANOATE", "inchikey": "QQWAKSKPSOFJFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O3/c1-4-5-6-7-8-13(2,3)12(14)16-10-11-9-15-11/h11H,4-10H2,1-3H3", "smiles": "CCCCCCC(C)(C)C(=O)OCC1CO1"}, {"compound_id": 3247501, "pref_name": "CARBONOCHLORIDIC ACID, 1,2-ETHANEDIYLBIS(OXY-2,1-ETHANEDIYL) ESTER", "inchikey": "IFOIGJKHVZBFPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12Cl2O6/c9-7(11)15-5-3-13-1-2-14-4-6-16-8(10)12/h1-6H2", "smiles": "ClC(=O)OCCOCCOCCOC(Cl)=O"}, {"compound_id": 3440443, "pref_name": "(E)-METHYL 2-(2-((4-CHLORO-2-((E)-3-P-TOLYLACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "NMNYXAXCVZNWRR-IVMGJHKISA-N", "inchi": "InChI=1S/C28H25ClO5/c1-19-8-10-20(11-9-19)12-14-26(30)24-16-22(29)13-15-27(24)34-17-21-6-4-5-7-23(21)25(18-32-2)28(31)33-3/h4-16,18H,17H2,1-3H3/b14-12+,25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(Cl)cc2C(=O)\\C=C\\c3ccc(C)cc3"}, {"compound_id": 3235262, "pref_name": "(2-ETHYLHEXANOATO-O)OXOALUMINIUM", "inchikey": "MWWSKDRLCHIBAF-UHFFFAOYSA-M", "inchi": "InChI=1/C8H16O2.Al.O/c1-3-5-6-7(4-2)8(9)10;;/h7H,3-6H2,1-2H3,(H,9,10);;/q;+1;/p-1/rC8H15AlO3/c1-3-5-6-7(4-2)8(10)12-9-11/h7H,3-6H2,1-2H3", "smiles": "CCCCC(CC)C(=O)O[Al]=O"}, {"compound_id": 2126948, "pref_name": "HYOSCYAMINE", "inchikey": "RKUNBYITZUJHSG-FXUDXRNXSA-N", "inchi": "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1", "smiles": "CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2"}, {"compound_id": 3246629, "pref_name": "2,4'-DICHLORO-2'-O-CHLOROBENZOYLACETANILIDE", "inchikey": "VCBRYYAFVLDIHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl3NO2/c16-8-14(20)19-13-6-5-9(17)7-11(13)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20)", "smiles": "ClCC(=O)Nc1c(cc(Cl)cc1)C(=O)c1c(Cl)cccc1"}, {"compound_id": 3228464, "pref_name": "2-METHOXYETHYL 2-[(3-NITROPHENYL)METHYLENE]ACETOACETATE", "inchikey": "UVZJPCAZMGLNTB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15NO6/c1-10(16)13(14(17)21-7-6-20-2)9-11-4-3-5-12(8-11)15(18)19/h3-5,8-9H,6-7H2,1-2H3", "smiles": "O=C(OCCOC)C(=CC1=CC=CC(=C1)[N+](=O)[O-])C(=O)C"}, {"compound_id": 3211844, "pref_name": "JWH 015", "inchikey": "LJSBBBWQTLXQEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21NO/c1-3-15-24-16(2)22(20-12-6-7-14-21(20)24)23(25)19-13-8-10-17-9-4-5-11-18(17)19/h4-14H,3,15H2,1-2H3", "smiles": "CCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc12"}, {"compound_id": 3198004, "pref_name": "THIOLUTIN", "inchikey": "MHMRAFONCSQAIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O2S2/c1-4(11)9-6-7-5(3-13-14-7)10(2)8(6)12/h3H,1-2H3,(H,9,11)", "smiles": "CC(=O)Nc1c-2sscc2n(c1=O)C"}, {"compound_id": 3448143, "pref_name": "3-ALLYL-6-BROMO-2-METHOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "CJWCFQHYKNANQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13BrNO2PS/c1-3-6-13-8-9-7-10(12)4-5-11(9)15-16(13,17)14-2/h3-5,7H,1,6,8H2,2H3", "smiles": "COP1(=S)Oc2ccc(Br)cc2CN1CC=C"}, {"compound_id": 3250638, "pref_name": "4,4'-BIS(DIMETHYLAMINO)-4''-(METHYLAMINO)TRITYL ALCOHOL", "inchikey": "MAGJOSJRYKEYAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N3O/c1-25-21-12-6-18(7-13-21)24(28,19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17,25,28H,1-5H3", "smiles": "CNc1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C"}, {"compound_id": 3242978, "pref_name": "(Z)-1-(OCTADEC-9-ENYL) 4-OCTYL MALATE", "inchikey": "HXVMYDGNBKRFBE-CCEZHUSRSA-N", "inchi": "InChI=1S/C30H56O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-35-30(33)28(31)27-29(32)34-25-23-21-10-8-6-4-2/h14-15,28,31H,3-13,16-27H2,1-2H3/b15-14+", "smiles": "CCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3251145, "pref_name": "4-BROMOMETHYL-7-METHOXYCOUMARIN", "inchikey": "CTENSLORRMFPDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9BrO3/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5H,6H2,1H3", "smiles": "COc1cc2c(cc1)c(CBr)cc(=O)o2"}, {"compound_id": 3248870, "pref_name": "2-(VINYLOXY)ETHYL METHACRYLATE", "inchikey": "BSNJMDOYCPYHST-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O3/c1-4-10-5-6-11-8(9)7(2)3/h4H,1-2,5-6H2,3H3", "smiles": "O=C(OCCOC=C)C(=C)C"}, {"compound_id": 3197838, "pref_name": "TETRAHYDRO-6-METHYL-6-PHENYL-2H-1,3-OXAZINE", "inchikey": "AZJAHPUBENCFOO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO/c1-11(7-8-12-9-13-11)10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3", "smiles": "O1CNCCC1(C=2C=CC=CC2)C"}, {"compound_id": 3429067, "pref_name": "(E)-1,3-BIS(TRIFLUOROMETHYL)-5-(4-(TRIFLUOROMETHYL)STYRYL)BENZENE ", "inchikey": "YWZOTDCCYHOIST-OWOJBTEDSA-N", "inchi": "InChI=1S/C17H9F9/c18-15(19,20)12-5-3-10(4-6-12)1-2-11-7-13(16(21,22)23)9-14(8-11)17(24,25)26/h1-9H/b2-1+", "smiles": "FC(F)(F)c1ccc(\\C=C\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1"}, {"compound_id": 3205578, "pref_name": "PROPYL 4-HYDROXY-3-METHOXYPHENYLACETATE", "inchikey": "SYEBQVUZYCJAEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-3-6-16-12(14)8-9-4-5-10(13)11(7-9)15-2/h4-5,7,13H,3,6,8H2,1-2H3", "smiles": "CCCOC(=O)Cc1cc(OC)c(O)cc1"}, {"compound_id": 3445523, "pref_name": "5-CHLORO-2-(CYCLOHEXYLMETHYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "KEVNMPJCTGLORO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN2/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h6-7,9-10H,1-5,8H2,(H,16,17)", "smiles": "Clc1ccc2[nH]c(CC3CCCCC3)nc2c1"}, {"compound_id": 3234584, "pref_name": "1-ETHYLPIPERIDIN-4-OL", "inchikey": "AHOJTPZHHMJMCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO/c1-2-8-5-3-7(9)4-6-8/h7,9H,2-6H2,1H3", "smiles": "CCN1CCC(O)CC1"}, {"compound_id": 2318789, "pref_name": "CEFTOLOZANE SULFATE", "inchikey": "UJDQGRLTPBVSFN-TVNHLQOTSA-N", "inchi": "InChI=1S/C23H30N12O8S2.H2O4S/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24;1-5(2,3)4/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42);(H2,1,2,3,4)/b31-11-;/t12-,18-;/m1./s1", "smiles": "Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1.O=S(=O)(O)O"}, {"compound_id": 3242902, "pref_name": "CINGESTOL", "inchikey": "HSYWFJBHXIUUCZ-XGXHKTLJSA-N", "inchi": "InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,8,15-18,21H,4-7,9-13H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1", "smiles": "CC12CC[C@H]3C(CC=C4CCCCC34)[C@@H]1CCC2(O)C#C"}, {"compound_id": 3216342, "pref_name": "3-BROMO-2-OXOBORNANE-10-SULPHONIC ACID", "inchikey": "XUJHKPSBHDQIOD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15BrO4S/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h6-7H,3-5H2,1-2H3,(H,13,14,15)", "smiles": "O=C1C(Br)C2CCC1(CS(=O)(=O)O)C2(C)C"}, {"compound_id": 3441457, "pref_name": "(S)-ETHYL 2-(3-((6-CHLOROPYRIDIN-3-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)-3-PHENYLPROPANOATE", "inchikey": "QNXFBQIWEYOTHV-KRWDZBQOSA-N", "inchi": "InChI=1S/C20H23ClN6O4/c1-2-31-19(28)17(10-15-6-4-3-5-7-15)26-13-23-20(24-27(29)30)25(14-26)12-16-8-9-18(21)22-11-16/h3-9,11,17H,2,10,12-14H2,1H3,(H,23,24)/t17-/m0/s1", "smiles": "CCOC(=O)[C@H](Cc1ccccc1)N2CN\\C(=N/[N+](=O)[O-])\\N(Cc3ccc(Cl)nc3)C2"}, {"compound_id": 3204617, "pref_name": "IRISQUINONE", "inchikey": "YYCCUFKHCNSRIA-HJWRWDBZSA-N", "inchi": "InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8-", "smiles": "CCCCCC/C=CCCCCCCCCCC1=CC(=O)C=C(C1=O)OC"}, {"compound_id": 3216618, "pref_name": "SEDACRYPTINE", "inchikey": "FDAXNEZUTYNBGI-WRQOLXDDSA-N", "smiles": "C[C@@]1(C[C@@H]2[C@H](O1)CC[C@@H](N2C)C[C@H](C3=CC=CC=C3)O)O"}, {"compound_id": 3210815, "pref_name": "1H,1H,7H-PERFLUOROHEPTYL 4-METHYLBENZENESULFONATE", "inchikey": "OXJVZWUUXGCJLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F12O3S/c1-7-2-4-8(5-3-7)30(27,28)29-6-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h2-5,9H,6H2,1H3", "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3457333, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-4-METHYLBENZAMIDE", "inchikey": "IAHFKBDPZVXELJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26FN3O4/c1-16-2-4-17(5-3-16)21(29)26-19-10-12-24(13-11-19)22(30)28(23(31)27-24)14-15-32-20-8-6-18(25)7-9-20/h2-9,19H,10-15H2,1H3,(H,26,29)(H,27,31)", "smiles": "Cc1ccc(cc1)C(=O)NC2CCC3(CC2)NC(=O)N(CCOc4ccc(F)cc4)C3=O"}, {"compound_id": 3457228, "pref_name": "(2S,3S)-METHYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)-3-METHYLPENTANOATE", "inchikey": "HNWWZHYINOTXRH-HSSPRWGWSA-N", "inchi": "InChI=1S/C16H20ClNO3/c1-4-11(2)15(16(20)21-3)18-14(19)10-7-12-5-8-13(17)9-6-12/h5-11,15H,4H2,1-3H3,(H,18,19)/b10-7+/t11-,15-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)\\C=C\\c1ccc(Cl)cc1)C(=O)OC"}, {"compound_id": 3458390, "pref_name": "5-(2,6-DIFLUOROPHENYL)-1-(4-(4-NITROPHENYL)THIAZOL-2-YL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "RDTNJVZEVNENDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16F2N4O2S/c25-18-7-4-8-19(26)23(18)22-13-20(15-5-2-1-3-6-15)28-29(22)24-27-21(14-33-24)16-9-11-17(12-10-16)30(31)32/h1-12,14,22H,13H2", "smiles": "[O-][N+](=O)c1ccc(cc1)c2csc(n2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5"}, {"compound_id": 3207230, "pref_name": "3-COUMARIC ACID|3-(3-HYDROXYPHENYL)PROP-2-ENOIC ACID", "inchikey": "KKSDGJDHHZEWEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)", "smiles": "O=C(O)C=Cc1cccc(O)c1"}, {"compound_id": 3252238, "pref_name": "METHYL (R)-LACTATE", "inchikey": "LPEKGGXMPWTOCB-GSVOUGTGSA-N", "inchi": "InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3/t3-/m1/s1", "smiles": "COC(=O)[C@@H](C)O"}, {"compound_id": 2319849, "pref_name": "PAEONIFLORIN", "inchikey": "YKRGDOXKVOZESV-QYDSDWLYSA-N", "inchi": "InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13+,14-,15+,16-,18+,19-,20+,21+,22-,23-/m1/s1", "smiles": "C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@@H]3C[C@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 2319940, "pref_name": "DOMIPHEN", "inchikey": "YXUPZGKORWTXID-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1", "smiles": "CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1"}, {"compound_id": 3433273, "pref_name": "2-ETHOXYETHYL 3-((2-BROMOTHIAZOL-5-YL)METHYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "RBHZNOYCNLDBKC-SEYXRHQNSA-N", "inchi": "InChI=1S/C15H20BrN3O3S/c1-4-21-5-6-22-14(20)12(7-17)13(10(2)3)18-8-11-9-19-15(16)23-11/h9-10,18H,4-6,8H2,1-3H3/b13-12-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cnc(Br)s1)\\C(C)C)\\C#N"}, {"compound_id": 3243389, "pref_name": "N-(2-HYDROXYETHYL)ACETAMIDE", "inchikey": "PVCJKHHOXFKFRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7)", "smiles": "CC(=O)NCCO"}, {"compound_id": 3231126, "pref_name": "TRIETHYLENE GLYCOL DIMETHACRYLATE", "inchikey": "HWSSEYVMGDIFMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O6/c1-11(2)13(15)19-9-7-17-5-6-18-8-10-20-14(16)12(3)4/h1,3,5-10H2,2,4H3", "smiles": "C(OC(C(C)=C)=O)COCCOCCOC(C(C)=C)=O"}, {"compound_id": 3194817, "pref_name": "1-HYDROXY-4-((2-METHOXYETHYL)AMINO)ANTHRAQUINONE", "inchikey": "ANAJKKQWLIBRSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO4/c1-22-9-8-18-12-6-7-13(19)15-14(12)16(20)10-4-2-3-5-11(10)17(15)21/h2-7,18-19H,8-9H2,1H3", "smiles": "COCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1"}, {"compound_id": 3252997, "pref_name": "1,4-DIHYDRO-2H,5H-PYRANO(3,4-C)(1)BENZOPYRAN-5-ONE", "inchikey": "WSECHJISCFFJEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c13-12-10-7-14-6-5-8(10)9-3-1-2-4-11(9)15-12/h1-4H,5-7H2", "smiles": "O=c1oc2c(cccc2)c2c1COCC2"}, {"compound_id": 3205366, "pref_name": "1,8-DIPHENYLOCTA-1,3,5,7-TETRAENE", "inchikey": "ZENGMMQJMCPHTK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18/c1(3-7-13-19-15-9-5-10-16-19)2-4-8-14-20-17-11-6-12-18-20/h1-18H", "smiles": "C(C=CC=CC=1C=CC=CC1)=CC=CC=2C=CC=CC2"}, {"compound_id": 3233744, "pref_name": "8A-(5-VINYL-1-AZABICYCLO[2.2.2]OCT-2-YL)-2,3,8,8A-TETRAHYDRO-3AH-FURO[2,3-B]INDOL-3A-OL", "inchikey": "ALNKTVLUDWIWIH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2", "smiles": "OC12C=3C=CC=CC3NC2(OCC1)C4N5CCC(C4)C(C=C)C5"}, {"compound_id": 3248724, "pref_name": "2-(4-METHOXYBIPHENYL-3-YL)HYDRAZINESULFONIC ACID", "inchikey": "UDQTZGRYYNZNTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O4S/c1-19-13-8-7-11(10-5-3-2-4-6-10)9-12(13)14-15-20(16,17)18/h2-9,14-15H,1H3,(H,16,17,18)", "smiles": "COc1ccc(cc1NNS(O)(=O)=O)-c1ccccc1"}, {"compound_id": 3221745, "pref_name": "GLUCOGITALOXIN", "inchikey": "DVZRMNUVMZDNJY-YFWSQMBUSA-N", "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC=O)O)C)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O"}, {"compound_id": 3447517, "pref_name": "RAC-1-(3-(4-TERT-BUTYLBENZYLOXY)-2-(2,4-DICHLOROPHENYL)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "VVYQCVTVDSRGKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25Cl2N3O/c1-22(2,3)18-6-4-16(5-7-18)12-28-13-17(11-27-15-25-14-26-27)20-9-8-19(23)10-21(20)24/h4-10,14-15,17H,11-13H2,1-3H3", "smiles": "CC(C)(C)c1ccc(COCC(Cn2cncn2)c3ccc(Cl)cc3Cl)cc1"}, {"compound_id": 3196388, "pref_name": "DIAZENE, BIS(4-ETHOXYPHENYL)-, 1-OXIDE", "inchikey": "QUICZVHSJNKDBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O3/c1-3-20-15-9-5-13(6-10-15)17-18(19)14-7-11-16(12-8-14)21-4-2/h5-12H,3-4H2,1-2H3/b18-17+", "smiles": "CCOc1ccc([N-][N+](=O)c2ccc(OCC)cc2)cc1"}, {"compound_id": 3197511, "pref_name": "PERFLUORO-1,3-DIMETHYLCYCLOHEXANE", "inchikey": "LOQGSOTUHASIHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F16/c9-1(7(19,20)21)3(11,12)2(10,8(22,23)24)5(15,16)6(17,18)4(1,13)14", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)F"}, {"compound_id": 3194403, "pref_name": "TRANS-ISOLONGIFOLANONE", "inchikey": "XROGGPRBZBLTOH-DPXGPQMFSA-N", "inchi": "InChI=1S/C15H24O/c1-9-12-11(16)8-10-13(12)14(2,3)6-5-7-15(9,10)4/h9-10,12-13H,5-8H2,1-4H3/t9-,10+,12-,13+,15+/m0/s1", "smiles": "CC1[C@@H]2[C@H]3[C@@H](CC2=O)[C@]1(C)CCCC3(C)C"}, {"compound_id": 3247958, "pref_name": "4-IODOSALICYLIC ACID", "inchikey": "UQOZVZTUJNRMBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)", "smiles": "OC(=O)c1c(O)cc(I)cc1"}, {"compound_id": 3246897, "pref_name": "3-CHLOROBORNAN-2-ONE", "inchikey": "TYKNIXUIZSBZSO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15ClO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3", "smiles": "O=C1C(Cl)C2CCC1(C)C2(C)C"}, {"compound_id": 3232029, "pref_name": "(2-NITROETHYL)BENZENE", "inchikey": "XAWCLWKTUKMCMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "[O-][N+](=O)CCc1ccccc1"}, {"compound_id": 3455658, "pref_name": "2-(4-CHLOROPHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "VDVIPWAWFAGMFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClF2N2OS/c15-8-4-6-9(7-5-8)19-14(20)18-13(21-19)12-10(16)2-1-3-11(12)17/h1-7H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3ccc(Cl)cc3"}, {"compound_id": 3253514, "pref_name": "CYCLOHEXANE, 1,1-DIETHOXY-", "inchikey": "MWUDABUKTZAZCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-3-11-10(12-4-2)8-6-5-7-9-10/h3-9H2,1-2H3", "smiles": "CCOC1(CCCCC1)OCC"}, {"compound_id": 3195618, "pref_name": "2,2',3,4,4',5,6,6'-OCTABROMOBIPHENYL", "inchikey": "PFBOUFHNJQYEJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br8/c13-3-1-4(14)6(5(15)2-3)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H", "smiles": "BrC1=CC(Br)=C(C(Br)=C1)C1=C(Br)C(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3454415, "pref_name": "(R)-2-CYANO-N-((S)-1-(2,4-DICHLOROPHENYL)ETHYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "YEJGPFZQLRMXOI-JOYOIKCWSA-N", "inchi": "InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12+/m0/s1", "smiles": "C[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)cc1Cl"}, {"compound_id": 3444092, "pref_name": "N-(3-CHLORO-4-FLUOROPHENYL)-4-(3-METHOXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "DJPLRGPPZDRREQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClFN3O2S/c1-10-16(18(25)23-12-6-7-15(21)14(20)9-12)17(24-19(27)22-10)11-4-3-5-13(8-11)26-2/h3-9,17H,1-2H3,(H,23,25)(H2,22,24,27)", "smiles": "COc1cccc(c1)C2NC(=S)NC(=C2C(=O)Nc3ccc(F)c(Cl)c3)C"}, {"compound_id": 3242887, "pref_name": "NAPHTHO[2,3-D]THIAZOLE, 2-METHYL-", "inchikey": "VEDVLCBGJDVXTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NS/c1-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14-8/h2-7H,1H3", "smiles": "Cc1nc2c(s1)cc1ccccc1c2"}, {"compound_id": 3211258, "pref_name": "2-AMINO-5,6,7,8-TETRAHYDRO-1H-PTERIDIN-4-ONE SULPHATE", "inchikey": "CPBWQWQPPDBUKA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9N5O.H2O4S/c7-6-10-4-3(5(12)11-6)8-1-2-9-4;1-5(2,3)4/h8H,1-2H2,(H4,7,9,10,11,12);(H2,1,2,3,4)", "smiles": "O=C1N=C(N)NC=2NCCNC12.O=S(=O)(O)O"}, {"compound_id": 3195221, "pref_name": "O-CHLOROCUMENE", "inchikey": "RNEMUWDQJSRDMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,1-2H3", "smiles": "CC(C)c1c(Cl)cccc1"}, {"compound_id": 3228142, "pref_name": "(\u00b1)-1-BENZOYL-5-OXO-N,N-DIPENTYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "AQWNKMIOQXJKGV-UHFFFAOYSA-N", "inchi": "InChI=1/C22H32N2O3/c1-3-5-10-16-23(17-11-6-4-2)22(27)19-14-15-20(25)24(19)21(26)18-12-8-7-9-13-18/h7-9,12-13,19H,3-6,10-11,14-17H2,1-2H3", "smiles": "O=C(C=1C=CC=CC1)N2C(=O)CCC2C(=O)N(CCCCC)CCCCC"}, {"compound_id": 3453785, "pref_name": "N'-SEC-BUTOXY-N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)FORMIMIDAMIDE", "inchikey": "FMDSMRYTINWMFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16Cl2N2O/c1-4-6-12-13(15)7-11(8-14(12)16)17-9-18-19-10(3)5-2/h1,7-10H,5-6H2,2-3H3,(H,17,18)", "smiles": "CCC(C)O\\N=C\\Nc1cc(Cl)c(CC#C)c(Cl)c1"}, {"compound_id": 3428094, "pref_name": "CHLORPROPHAM", "inchikey": "CWJSHJJYOPWUGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)", "smiles": "CC(C)OC(=O)Nc1cccc(Cl)c1"}, {"compound_id": 3224510, "pref_name": "4-METHYL-3-DECEN-5-OL", "inchikey": "WSTQLNQRVZNEDV-CSKARUKUSA-N", "inchi": "InChI=1S/C11H22O/c1-4-6-7-9-11(12)10(3)8-5-2/h8,11-12H,4-7,9H2,1-3H3/b10-8+", "smiles": "CCCCCC(O)C(C)=CCC"}, {"compound_id": 3430185, "pref_name": "N-(4-METHOXYPHENYL)-2-(3-METHYL-2-(4-(TRIFLUOROMETHOXY)PHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "WBUTVWFZAQDXFC-NCELDCMTSA-N", "inchi": "InChI=1S/C20H18F3N3O3S/c1-26-15(11-18(27)24-13-3-7-16(28-2)8-4-13)12-30-19(26)25-14-5-9-17(10-6-14)29-20(21,22)23/h3-10,12H,11H2,1-2H3,(H,24,27)/b25-19+", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N\\c3ccc(OC(F)(F)F)cc3)\\N2C)cc1"}, {"compound_id": 3215906, "pref_name": "(4-AMINO-2-CHLORO-5-METHYLPHENYL)(4-CHLOROPHENYL)ACETONITRILE", "inchikey": "SCNVPMWFNDBBQS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12Cl2N2/c1-9-6-12(14(17)7-15(9)19)13(8-18)10-2-4-11(16)5-3-10/h2-7,13H,19H2,1H3", "smiles": "N#CC(C1=CC=C(Cl)C=C1)C=2C=C(C(N)=CC2Cl)C"}, {"compound_id": 3451588, "pref_name": "1-((4-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)-1-HYDROXYCYCLOHEXYL)METHYL)-3-(2,6-DIFLUOROPHENYL)UREA", "inchikey": "BXIFQSDSTAWQTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28BrClF2N2O3/c29-21-6-9-25(37-16-19-4-7-22(30)8-5-19)20(15-21)14-18-10-12-28(36,13-11-18)17-33-27(35)34-26-23(31)2-1-3-24(26)32/h1-9,15,18,36H,10-14,16-17H2,(H2,33,34,35)", "smiles": "OC1(CNC(=O)Nc2c(F)cccc2F)CCC(Cc3cc(Br)ccc3OCc4ccc(Cl)cc4)CC1"}, {"compound_id": 3245271, "pref_name": "SUCCINIMIDO (1,5-NAPHTHYRIDIN-3-YL)FORMATE", "inchikey": "HVMMEIRWFZNBHK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9N3O5/c17-9-3-4-10(18)16(9)21-13(20)7-6-15-8-2-1-5-14-11(8)12(7)19/h1-2,5-6H,3-4H2,(H,15,19)", "smiles": "O=C(ON1C(=O)CCC1=O)C2=CN=C3C=CC=NC3=C2O"}, {"compound_id": 3242005, "pref_name": "METHYL OXOACETATE", "inchikey": "KFKXSMSQHIOMSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O3/c1-6-3(5)2-4/h2H,1H3", "smiles": "COC(=O)C=O"}, {"compound_id": 3200744, "pref_name": "UTIBAPRIL", "inchikey": "FTYVYAGWBXTWTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N3O5S/c1-6-30-20(29)16(13-12-15-10-8-7-9-11-15)23-14(2)17(26)25-18(19(27)28)31-21(24-25)22(3,4)5/h7-11,14,16,18,23H,6,12-13H2,1-5H3,(H,27,28)", "smiles": "CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2N=C(SC2C(O)=O)C(C)(C)C"}, {"compound_id": 3238327, "pref_name": "3-[2-[(4-CINNAMYL-1-PIPERAZINYL)METHYL]-1H-BENZIMIDAZOL-1-YL]-1-(2-FURYL)PROPAN-1-ONE DIMALEATE", "inchikey": "DDYRUOXRYVBENR-NAVXNTSPSA-N", "inchi": "InChI=1/C28H30N4O2.2C4H4O4/c33-26(27-13-7-21-34-27)14-16-32-25-12-5-4-11-24(25)29-28(32)22-31-19-17-30(18-20-31)15-6-10-23-8-2-1-3-9-23;2*5-3(6)1-2-4(7)8/h1-13,21H,14-20,22H2;2*1-2H,(H,5,6)(H,7,8)", "smiles": "OC(=O)C=C/C(=O)O.OC(=O)C=C/C(=O)O.O=C(CCn1c(CN2CCN(CC=Cc3ccccc3)CC2)nc4ccccc14)c5occc5"}, {"compound_id": 3428828, "pref_name": "N-[4-(3-BUTYL-5-PHENYLSULFANYL-[1,2,4]TRIAZOL-4-YLMETHYL)-PHENYL]-PHTHALAMIC ACID ", "inchikey": "IUHAWPDGDYHBMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O3S/c1-2-3-13-24-29-30-27(35-21-9-5-4-6-10-21)31(24)18-19-14-16-20(17-15-19)28-25(32)22-11-7-8-12-23(22)26(33)34/h4-12,14-17H,2-3,13,18H2,1H3,(H,28,32)(H,33,34)", "smiles": "CCCCc1nnc(Sc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3223677, "pref_name": "DINONYL ETHER", "inchikey": "DKZRLCHWDNEKRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3", "smiles": "CCCCCCCCCOCCCCCCCCC"}, {"compound_id": 3214437, "pref_name": "N-METHYLACETOACETAMIDE", "inchikey": "ATWLCPHWYPSRBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8)", "smiles": "CNC(=O)CC(=O)C"}, {"compound_id": 3442270, "pref_name": "6-ALLYL-3-(5-(ALLYLOXY)-4-CHLORO-2-FLUOROPHENYL)-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(6H)-ONE", "inchikey": "IMEUCUIQRLGNOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClFN5O2/c1-3-5-22-9-10-15(20-22)19-21-23(16(10)24)13-8-14(25-6-4-2)11(17)7-12(13)18/h3-4,7-9H,1-2,5-6H2", "smiles": "Fc1cc(Cl)c(OCC=C)cc1N2N=Nc3nn(CC=C)cc3C2=O"}, {"compound_id": 3233737, "pref_name": "ETHANOL, 2-[4-[(4-AMINO-5-METHOXY-2-METHYLPHENYL)AZO]PHENOXY]-", "inchikey": "DUTCAVFIKKTLQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O3/c1-11-9-14(17)16(21-2)10-15(11)19-18-12-3-5-13(6-4-12)22-8-7-20/h3-6,9-10,20H,7-8,17H2,1-2H3/b19-18+", "smiles": "COc1c(N)cc(C)c(c1)N=Nc1ccc(OCCO)cc1"}, {"compound_id": 3225829, "pref_name": "2-(2-AMINOBENZOYL)BENZOIC ACID", "inchikey": "KORKIRUGUNPQML-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO3/c15-12-8-4-3-7-11(12)13(16)9-5-1-2-6-10(9)14(17)18/h1-8H,15H2,(H,17,18)", "smiles": "Nc1c(cccc1)C(=O)c1c(cccc1)C(=O)[O-]"}, {"compound_id": 3449236, "pref_name": "2-HEXYL-3-METHYLQUINOLIN-4-YL ACETATE", "inchikey": "WMCQTBQYOORWOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO2/c1-4-5-6-7-11-16-13(2)18(21-14(3)20)15-10-8-9-12-17(15)19-16/h8-10,12H,4-7,11H2,1-3H3", "smiles": "CCCCCCc1nc2ccccc2c(OC(=O)C)c1C"}, {"compound_id": 3438632, "pref_name": "3-(4-(2-HYDROXYBENZYLIDENEAMINO)PHENYLIMINO)-1-BENZYLINDOLIN-2-ONE", "inchikey": "MHMUCRYERSHVJX-ORPWNYHKSA-N", "inchi": "InChI=1S/C28H21N3O2/c32-26-13-7-4-10-21(26)18-29-22-14-16-23(17-15-22)30-27-24-11-5-6-12-25(24)31(28(27)33)19-20-8-2-1-3-9-20/h1-18,32H,19H2/b29-18+,30-27-", "smiles": "Oc1ccccc1\\C=N\\c2ccc(cc2)\\N=C\\3/C(=O)N(Cc4ccccc4)c5ccccc35"}, {"compound_id": 3217878, "pref_name": "RETINOL, PROPANOATE", "inchikey": "BGBQHFGPBINJOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32O3/c1-7-21(24)26-22(25)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-23(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3", "smiles": "CCC(=O)OC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C"}, {"compound_id": 3446622, "pref_name": "2-BROMO-3,3-DIMETHYL-N-(5-(PERFLUOROETHYL)-1,3,4-THIADIAZOL-2-YL)BUTANAMIDE", "inchikey": "SKSLKYATTRQGJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrF5N3OS/c1-8(2,3)4(11)5(20)17-7-19-18-6(21-7)9(12,13)10(14,15)16/h4H,1-3H3,(H,17,19,20)", "smiles": "CC(C)(C)C(Br)C(=O)Nc1nnc(s1)C(F)(F)C(F)(F)F"}, {"compound_id": 3260008, "pref_name": "3-METHYLPENT-1-ENE", "inchikey": "LDTAOIUHUHHCMU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12/c1-4-6(3)5-2/h4,6H,1,5H2,2-3H3", "smiles": "C=CC(C)CC"}, {"compound_id": 3245253, "pref_name": "YAMOGENIN", "inchikey": "WQLVFSAGQJTQCK-CAKNJAFZSA-N", "inchi": "InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1", "smiles": "C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1"}, {"compound_id": 3260906, "pref_name": "ALPHA-ARTEETHER", "inchikey": "NLYNIRQVMRLPIQ-LTLPSTFDSA-N", "inchi": "InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15-,16-,17-/m1/s1", "smiles": "CCO[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3"}, {"compound_id": 3257498, "pref_name": "6,8-DIMETHYLNONAN-2-OL", "inchikey": "HDQVGGOVPFQTRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O/c1-9(2)8-10(3)6-5-7-11(4)12/h9-12H,5-8H2,1-4H3", "smiles": "CC(C)CC(C)CCCC(C)O"}, {"compound_id": 3427752, "pref_name": "SID499334 ", "inchikey": "HDVYOENGFYGXCE-HJWRWDBZSA-N", "inchi": "InChI=1S/C18H20O4/c1-19-15-7-5-6-13(10-15)8-9-14-11-16(20-2)18(22-4)17(12-14)21-3/h5-12H,1-4H3/b9-8-", "smiles": "COc1cccc(\\C=C/c2cc(OC)c(OC)c(OC)c2)c1"}, {"compound_id": 3259983, "pref_name": "D-LEVOFLOXACIN", "inchikey": "GSDSWSVVBLHKDQ-SNVBAGLBSA-N", "inchi": "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m1/s1", "smiles": "C[C@@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O"}, {"compound_id": 3445635, "pref_name": "11-AMINO-12-PHENYL-8,12-DIHYDRO-9H-BENZO[5,6]CHROMENO[2,3-D]PYRIMIDIN-9-ONE", "inchikey": "KQXAJSLBLWQJHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O2/c22-19-18-16(13-7-2-1-3-8-13)17-14-9-5-4-6-12(14)10-11-15(17)26-20(18)24-21(25)23-19/h1-11,16H,(H3,22,23,24,25)", "smiles": "NC1=NC(=O)NC2=C1C(c3ccccc3)c4c(O2)ccc5ccccc45"}, {"compound_id": 3203532, "pref_name": "OCTADECANAMIDE, 12-HYDROXY-N-(2-HYDROXYETHYL)-", "inchikey": "OZSKVMIBRHDIET-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO3/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-20(24)21-17-18-22/h19,22-23H,2-18H2,1H3,(H,21,24)", "smiles": "CCCCCCC(O)CCCCCCCCCCC(=O)NCCO"}, {"compound_id": 3207372, "pref_name": "METHANONE, [4-(DIMETHYLAMINO)PHENYL]PHENYL-", "inchikey": "BEUGBYXJXMVRFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO/c1-16(2)14-10-8-13(9-11-14)15(17)12-6-4-3-5-7-12/h3-11H,1-2H3", "smiles": "CN(C)c1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3214226, "pref_name": "4-ISOPROPYL-1-METHYLCYCLOHEXYL HYDROPEROXIDE", "inchikey": "SGYLMBSLEMLUSN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-8(2)9-4-6-10(3,12-11)7-5-9/h8-9,11H,4-7H2,1-3H3", "smiles": "OOC1(C)CCC(CC1)C(C)C"}, {"compound_id": 3206245, "pref_name": "2-ACETYLPYRROLE", "inchikey": "IGJQUJNPMOYEJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3", "smiles": "CC(=O)c1ccc[nH]1"}, {"compound_id": 3238790, "pref_name": "DIAPAMIDE", "inchikey": "REQFWARMBJWJAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O3S/c1-11-9(13)6-3-4-7(10)8(5-6)16(14,15)12-2/h3-5,12H,1-2H3,(H,11,13)", "smiles": "CNC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC"}, {"compound_id": 3200296, "pref_name": "HEXYL ACETATE", "inchikey": "AOGQPLXWSUTHQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3", "smiles": "CCCCCCOC(C)=O"}, {"compound_id": 3213785, "pref_name": "ISOBUTYL (2Z)-3-AMINOBUT-2-ENOATE", "inchikey": "DFLRRTPSYIFGOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO2/c1-6(2)5-11-8(10)4-7(3)9/h4,6H,5,9H2,1-3H3", "smiles": "CC(C)COC(=O)C=C(C)N"}, {"compound_id": 3243354, "pref_name": "CYCLOECHINULIN", "inchikey": "PJGUQNRCDQDKRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O3/c1-13-5-7-14(8-6-13)19-16(11-18(24)22(2)3)23-12-15(20(25)26-4)9-10-17(23)21-19/h5-10,12H,11H2,1-4H3", "smiles": "Cc1ccc(cc1)c2c(n3cc(ccc3n2)C(=O)OC)CC(=O)N(C)C"}, {"compound_id": 3454379, "pref_name": "2-METHOXY-4-PHENYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "JBQMWDLZHNLXHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8Cl3N3O/c1-18-10-16-8(7-5-3-2-4-6-7)15-9(17-10)11(12,13)14/h2-6H,1H3", "smiles": "COc1nc(nc(n1)C(Cl)(Cl)Cl)c2ccccc2"}, {"compound_id": 3254938, "pref_name": "N4-ACETYLSULFADIMETHOXINE", "inchikey": "DQWIIKBKAIPUPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)", "smiles": "C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC"}, {"compound_id": 3216976, "pref_name": "7-ALLYLBICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLIC ANHYDRIDE", "inchikey": "XSDXXXOVLFFEBY-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26O7/c1-3-5-11-13-7-9-15(11)19(17(13)21(25)26)23(29)31-24(30)20-16-10-8-14(12(16)6-4-2)18(20)22(27)28/h3-4,7-20H,1-2,5-6H2,(H,25,26)(H,27,28)", "smiles": "O=C(O)C1C2C=CC(C1C(=O)OC(=O)C3C4C=CC(C3C(=O)O)C4CC=C)C2CC=C"}, {"compound_id": 3200435, "pref_name": "CP-457677", "inchikey": "UHBUSMAHWHZQKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21FN2O3/c1-22(2,27)16-7-5-15(6-8-16)14-25-20(26)19-4-3-13-24-21(19)28-18-11-9-17(23)10-12-18/h3-13,27H,14H2,1-2H3,(H,25,26)", "smiles": "CC(C)(C1=CC=C(C=C1)CNC(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)F)O"}, {"compound_id": 3219057, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-[2-[2-(ACETYLAMINO)PHENYL]ETHYL]-1-HYDROXY-", "inchikey": "HNLJTZUJURZMTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O3/c1-14(24)23-19-9-5-3-7-16(19)12-13-22-21(26)18-11-10-15-6-2-4-8-17(15)20(18)25/h2-11,25H,12-13H2,1H3,(H,22,26)(H,23,24)", "smiles": "CC(=O)Nc1c(CCNC(=O)c2ccc3ccccc3c2O)cccc1"}, {"compound_id": 3253556, "pref_name": "2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-HEPTADECAFLUOROOCTOXY)BENZENESULFONIC ACID", "inchikey": "QBVWYKMPGYDYCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H5F17O4S/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)35-5-3-1-2-4-6(5)36(32,33)34/h1-4H,(H,32,33,34)", "smiles": "[Na+].[O-]S(=O)(=O)C1=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CC=C1"}, {"compound_id": 3199702, "pref_name": "3,3-DIMETHYLACRYLIC ACID", "inchikey": "YYPNJNDODFVZLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)", "smiles": "CC(C)=CC(O)=O"}, {"compound_id": 3215656, "pref_name": "3-AZASPIRO[5.5]UNDECANE HYDROCHLORIDE", "inchikey": "XDRWSBJRLMRJKA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19N.ClH/c1-2-4-10(5-3-1)6-8-11-9-7-10;/h11H,1-9H2;1H", "smiles": "Cl.N1CCC2(CC1)CCCCC2"}, {"compound_id": 3451697, "pref_name": "2-(2-MERCAPTOQUINOLIN-3-YL)-3-(2-NITROPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "NNUBNIYVTHWZCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O3S2/c22-16-10-26-18(20(16)14-7-3-4-8-15(14)21(23)24)12-9-11-5-1-2-6-13(11)19-17(12)25/h1-9,18H,10H2,(H,19,25)", "smiles": "[O-][N+](=O)c1ccccc1N2C(SCC2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3254977, "pref_name": "2,2-DIMETHYL-1,3-PROPANEDIYL BIS(MERCAPTOACETATE)", "inchikey": "OSYHEIYTVIDDPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4S2/c1-9(2,5-12-7(10)3-14)6-13-8(11)4-15/h14-15H,3-6H2,1-2H3", "smiles": "CC(C)(COC(=O)CS)COC(=O)CS"}, {"compound_id": 3441617, "pref_name": "(Z)-13-(TETRADECYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "JMIDESNQQKXSBH-IKPAITLHSA-N", "inchi": "InChI=1S/C28H54N2O2/c1-2-3-4-5-6-7-8-9-12-15-18-21-26-32-30-27-22-19-16-13-10-11-14-17-20-23-28(31)29-25-24-27/h2-26H2,1H3,(H,29,31)/b30-27-", "smiles": "CCCCCCCCCCCCCCO\\N=C/1\\CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 3436031, "pref_name": "N-(2-(2-METHOXYPHENOXY)ETHYL)-5,5-DIPHENYL-1,4-DIOXAN-2-AMINE", "inchikey": "OBHJTUAGGFZJNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27NO4/c1-27-22-14-8-9-15-23(22)28-17-16-26-24-18-30-25(19-29-24,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,24,26H,16-19H2,1H3", "smiles": "COc1ccccc1OCCNC2COC(CO2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3246984, "pref_name": "AROMATIC HYDROCARBONS, C9-17", "inchikey": "GPTJTTCOVDDHER-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18/c1-2-4-6-8-9-7-5-3-1/h1-9H2", "smiles": "C1CCCCCCCC1"}, {"compound_id": 3428000, "pref_name": "4-NITROBENZOIC ACID", "inchikey": "OTLNPYWUJOZPPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)", "smiles": "OC(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3223464, "pref_name": "HEPTADECYLBENZENESULPHONIC ACID", "inchikey": "YMDQBEDUPBAOHY-UHFFFAOYSA-N", "inchi": "InChI=1/C23H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21-23(22)27(24,25)26/h17-18,20-21H,2-16,19H2,1H3,(H,24,25,26)", 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"CCCCCCCCCCCCN(CCCCCCCCCCCC)CCNCCN"}, {"compound_id": 3428730, "pref_name": "5-CHLORO-1-METHYL-1H-INDOLE-2,3-DIONE ", "inchikey": "NJOPQQPDPYWFFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3", "smiles": "CN1C(=O)C(=O)c2cc(Cl)ccc12"}, {"compound_id": 3251460, "pref_name": "METRONIDAZOLE MONOSUCCINATE", "inchikey": "APPATXNXXOVPAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O6/c1-7-11-6-8(13(17)18)12(7)4-5-19-10(16)3-2-9(14)15/h6H,2-5H2,1H3,(H,14,15)", "smiles": "Cc1ncc(n1CCOC(=O)CCC(=O)O)[N+](=O)[O-]"}, {"compound_id": 3456084, "pref_name": "(E)-2-(METHOXYIMINO)-2-(2-(4-METHOXYPHENOXY)PHENYL)-N-METHYLACETAMIDE", "inchikey": "MAHSIYUMJHBMMH-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H18N2O4/c1-18-17(20)16(19-22-3)14-6-4-5-7-15(14)23-13-10-8-12(21-2)9-11-13/h4-11H,1-3H3,(H,18,20)/b19-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccc(OC)cc2"}, {"compound_id": 3200977, "pref_name": "COUMARIN, 4,6-DIMETHYL-7-METHYLAMINO-", "inchikey": "RIZOSFDXIXBLIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c1-7-5-12(14)15-11-6-10(13-3)8(2)4-9(7)11/h4-6,13H,1-3H3", "smiles": "CNc1c(C)cc2c(C)cc(=O)oc2c1"}, {"compound_id": 3430632, "pref_name": "SID501801 ", "inchikey": "QMFBVGUFEGVPNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2S/c1-3-18-13(17)11-9(2)15-14(19)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,19)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccccc2"}, {"compound_id": 3437606, "pref_name": "2-(1,3-DIOXOISOINDOLIN-2-YL)-N-ISOPROPYLPROPANAMIDE", "inchikey": "VJHNHBXEOGWASS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O3/c1-8(2)15-12(17)9(3)16-13(18)10-6-4-5-7-11(10)14(16)19/h4-9H,1-3H3,(H,15,17)", "smiles": "CC(C)NC(=O)C(C)N1C(=O)c2ccccc2C1=O"}, {"compound_id": 3239240, "pref_name": "(CIS)-1,3-DIBENZYLDIHYDRO-1H-FURO[3,4-D]IMIDAZOLE-2,4,6(3H)-TRIONE", "inchikey": "WIVKAHXCBJSNDF-IYBDPMFKSA-N", "inchi": "InChI=1/C19H16N2O4/c22-17-15-16(18(23)25-17)21(12-14-9-5-2-6-10-14)19(24)20(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2", "smiles": "O=C1OC(=O)[C@H]2[C@@H]1N(Cc3ccccc3)C(=O)N2Cc4ccccc4"}, {"compound_id": 3220686, "pref_name": "STROBANE", "inchikey": "HBQPGVWPSQGTJK-TWELXNIESA-N", "inchi": "InChI=1S/C10H9Cl7/c1-4-6(2,3)8(13)5(11)7(4,12)9(14,15)10(8,16)17/h5H,1H2,2-3H3/t5?,7-,8-/m0/s1", "smiles": "CC1(C)C(=C)[C@]2(Cl)C(Cl)[C@@]1(Cl)C(Cl)(Cl)C2(Cl)Cl"}, {"compound_id": 3440294, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-(FURAN-2-YLMETHYLAMINO)HEX-2-ENOATE", "inchikey": "WVXHVEJHHSPGBJ-PFONDFGASA-N", "inchi": "InChI=1S/C16H22N2O4/c1-3-6-15(18-12-13-7-5-8-21-13)14(11-17)16(19)22-10-9-20-4-2/h5,7-8,18H,3-4,6,9-10,12H2,1-2H3/b15-14-", "smiles": "CCC\\C(=C(/C#N)\\C(=O)OCCOCC)\\NCc1occc1"}, {"compound_id": 3437341, "pref_name": "3-METHYL-2-(4'-NITROPHENYL)BENZOPYRONE 4-ONE", "inchikey": "IHBMYWCPERKOHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11NO4/c1-10-15(18)13-4-2-3-5-14(13)21-16(10)11-6-8-12(9-7-11)17(19)20/h2-9H,1H3", "smiles": "CC1=C(Oc2ccccc2C1=O)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3433178, "pref_name": "CLACYFOS", "inchikey": "UUHXXNQVWVFJLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Cl2O6P/c1-8(21(16,17-2)18-3)20-12(15)7-19-11-5-4-9(13)6-10(11)14/h4-6,8H,7H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3432680, "pref_name": "ETHYL 3-(6-BROMO-5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)BENZO[D]THIAZOL-2-YLTHIO)PROPANOATE", "inchikey": "UDOOQRHNFSKNSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20BrN3O4S2/c1-5-25-14(23)6-7-27-16-20-11-9-12(10(19)8-13(11)28-16)22-17(24)26-15(21-22)18(2,3)4/h8-9H,5-7H2,1-4H3", "smiles": "CCOC(=O)CCSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Br)cc2s1"}, {"compound_id": 3196633, "pref_name": "3-NITRO-5-SULPHOSALICYLIC ACID", "inchikey": "ULEVDAVOVJCFSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO8S/c9-6-4(7(10)11)1-3(17(14,15)16)2-5(6)8(12)13/h1-2,9H,(H,10,11)(H,14,15,16)", "smiles": "OC(=O)c1c(O)c(cc(c1)S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3201049, "pref_name": "NLA-715", "inchikey": "OOKATFCTRGAPQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClNOS/c1-4-6(5(9)2-7)10-3-8-4/h3,5,9H,2H2,1H3", "smiles": "Cc1c(C(CCl)O)scn1"}, {"compound_id": 2322089, "pref_name": "OCTAAMINOACRIDINE", "inchikey": "BMRFESVZYWRROS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H2,(H2,14,15)", "smiles": "Nc1c2c(nc3c1CCCC3)CCCC2"}, {"compound_id": 3430612, "pref_name": "4-(4'-CHLOROPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID ", "inchikey": "OXJDQEPIDWXSOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN4O2/c20-12-6-8-13(9-7-12)23-17-15-11-22-24(14-4-2-1-3-5-14)18(15)21-10-16(17)19(25)26/h1-11H,(H,21,23)(H,25,26)", "smiles": "OC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4ccc(Cl)cc4"}, {"compound_id": 3246535, "pref_name": "MORCLOFONE", "inchikey": "KVCJCEKJKGLBOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3", "smiles": "[Cl-].COc1cc(cc(OC)c1OCC[NH+]1CCOCC1)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3438159, "pref_name": "(-)-(S)-EDULININE", "inchikey": "KEXXVOZJMMQJHP-NSHDSACASA-N", "inchi": "InChI=1S/C17H23NO3/c1-11(17(2,3)20)10-13-15(21-5)12-8-6-7-9-14(12)18(4)16(13)19/h6-9,11,20H,10H2,1-5H3/t11-/m0/s1", "smiles": "COC1=C(C[C@H](C)C(C)(C)O)C(=O)N(C)c2ccccc12"}, {"compound_id": 2123314, "pref_name": "CANNABIDIOL", "inchikey": "QHMBSVQNZZTUGM-ZWKOTPCHSA-N", "inchi": "InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O"}, {"compound_id": 3217659, "pref_name": "3-[(6-AMINO-3,5,5-TRIMETHYLHEXYL)AMINO]PROPIONONITRILE", "inchikey": "DSOBUSVNEHKUKB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25N3/c1-11(9-12(2,3)10-14)5-8-15-7-4-6-13/h11,15H,4-5,7-10,14H2,1-3H3", "smiles": "N#CCCNCCC(C)CC(C)(C)CN"}, {"compound_id": 3430753, "pref_name": "2-{4-[(DIETHYLAMINO)METHYL]BENZYL}-5,6-DIMETHOXY2,3-DIHYDROINDEN-1-ONE ", "inchikey": "PZRWNXAFVGCYDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO3/c1-5-24(6-2)15-17-9-7-16(8-10-17)11-19-12-18-13-21(26-3)22(27-4)14-20(18)23(19)25/h7-10,13-14,19H,5-6,11-12,15H2,1-4H3", "smiles": "CCN(CC)Cc1ccc(CC2Cc3cc(OC)c(OC)cc3C2=O)cc1"}, {"compound_id": 3457717, "pref_name": "2-(4-(4-AMINO-6-(CYCLOHEXYLMETHOXY)PYRIMIDIN-2-YLAMINO)PHENYL)ACETONITRILE", "inchikey": "ZLWFOTHUQITQJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O/c20-11-10-14-6-8-16(9-7-14)22-19-23-17(21)12-18(24-19)25-13-15-4-2-1-3-5-15/h6-9,12,15H,1-5,10,13H2,(H3,21,22,23,24)", "smiles": "Nc1cc(OCC2CCCCC2)nc(Nc3ccc(CC#N)cc3)n1"}, {"compound_id": 3445605, "pref_name": "N-[1-(4-PYRIDYL)ETHYLIDINE]-4-FLUOROBENZOHYDRAZIDE", "inchikey": "LRYRUQJLWNDVGK-LICLKQGHSA-N", "inchi": "InChI=1S/C14H12FN3O/c1-10(11-6-8-16-9-7-11)17-18-14(19)12-2-4-13(15)5-3-12/h2-9H,1H3,(H,18,19)/b17-10+", "smiles": "C\\C(=N/NC(=O)c1ccc(F)cc1)\\c2ccncc2"}, {"compound_id": 3259158, "pref_name": "2-(3,6-DIHYDROXY-17-METHYL-7,8-DIDEHYDRO-4,5-EPOXYMORPHINAN-2-YL)-17-METHYL-7,8-DIDEHYDRO-4,5-EPOXYMORPHINAN-3,6-DIOL", "inchikey": "FOJYFDFNGPRXDR-SQILNHJXSA-N", "inchi": "InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(33)15(13-21(19)35)11-17(27(29)39)18-12-16-14-22-20-4-6-24(38)32-34(20,8-10-36(22)2)26(16)30(42-32)28(18)40/h3-6,11-12,19-24,31-32,37-40H,7-10,13-14H2,1-2H3/t19-,20-,21+,22+,23-,24-,31-,32-,33-,34-/m0/s1", "smiles": "[H][C@@]12OC3=C4C(C[C@@]5([H])N(C)CC[C@@]14[C@@]5([H])C=C[C@]2([H])O)=CC(=C3O)C1=C(O)C2=C3C(C[C@@]4([H])N(C)CC[C@@]33[C@@]([H])(O2)[C@@]([H])(O)C=C[C@@]43[H])=C1"}, {"compound_id": 3459523, "pref_name": "4-[(PYRIDINE-3-YLMETHYLIMINO)-METHYL]-PHENYL HEPTANOATE", "inchikey": "CEVOPTJUUNNMPV-HYARGMPZSA-N", "inchi": "InChI=1S/C20H24N2O2/c1-2-3-4-5-8-20(23)24-19-11-9-17(10-12-19)14-22-16-18-7-6-13-21-15-18/h6-7,9-15H,2-5,8,16H2,1H3/b22-14+", "smiles": "CCCCCCC(=O)Oc1ccc(\\C=N\\Cc2cccnc2)cc1"}, {"compound_id": 3217172, "pref_name": "[2-(ACETOXY)ETHYL]-3-[[2-CYANO-3-[4-(DIETHYLAMINO)PHENYL]-1-OXOALLYL]OXY]PROPYLDIMETHYLAMMONIUM CHLORIDE", "inchikey": "IRMHBQBEUOAISY-DIRYEVLESA-M", "inchi": "InChI=1/C23H34N3O4.ClH/c1-6-25(7-2)22-11-9-20(10-12-22)17-21(18-24)23(28)30-15-8-13-26(4,5)14-16-29-19(3)27;/h9-12,17H,6-8,13-16H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].N#CC(=CC1=CC=C(C=C1)N(CC)CC)C(=O)OCCC[N+](C)(C)CCOC(=O)C"}, {"compound_id": 3199036, "pref_name": "4-HYDROXYBUTYL CARBAMATE", "inchikey": "LMUUYCHNLMKVFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO3/c6-5(8)9-4-2-1-3-7/h7H,1-4H2,(H2,6,8)", "smiles": "NC(=O)OCCCCO"}, {"compound_id": 3254296, "pref_name": "BERBAMINE", "inchikey": "DFOCUWZXJBAUSQ-URLMMPGGSA-N", "inchi": "InChI=1/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3", "smiles": "OC1=CC=C2C=C1OC3=CC=C(C=C3)CC4C5=CC(OC=6C(OC)=C(OC)C=C7C6C(N(C)CC7)C2)=C(OC)C=C5CCN4C"}, {"compound_id": 3458952, "pref_name": "{4-[3-(4-BROMO-PHENYL)-2-(4-BROMO-PHENYLIMINO)-4-OXOTHIAZOLIDIN-5-YLIDENEMETHYL]-PHENOXY}-ACETIC ACID", "inchikey": "KRQGJFAIDGNXSS-CIFGJUBISA-N", "inchi": "InChI=1S/C24H16Br2N2O4S/c25-16-3-7-18(8-4-16)27-24-28(19-9-5-17(26)6-10-19)23(31)21(33-24)13-15-1-11-20(12-2-15)32-14-22(29)30/h1-13H,14H2,(H,29,30)/b21-13+,27-24-", "smiles": "OC(=O)COc1ccc(\\C=C/2\\S\\C(=N/c3ccc(Br)cc3)\\N(C2=O)c4ccc(Br)cc4)cc1"}, {"compound_id": 3237870, "pref_name": "5,5-BIS(BROMOMETHYL)-2-METHOXY-1,3,2-DIOXAPHOSPHORINANE 2-OXIDE", "inchikey": "QCKXXSXQSXPTAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11Br2O4P/c1-10-13(9)11-4-6(2-7,3-8)5-12-13/h2-5H2,1H3", "smiles": "COP1(=O)OCC(CBr)(CBr)CO1"}, {"compound_id": 3217304, "pref_name": "METHYL N-(2,6-DIMETHYLPHENYL)-DL-ALANINATE", "inchikey": "NEOYGRJJOGVQPO-JTQLQIEISA-N", "inchi": "InChI=1/C12H17NO2/c1-8-6-5-7-9(2)11(8)13-10(3)12(14)15-4/h5-7,10,13H,1-4H3", "smiles": "O=C(OC)C(NC=1C(=CC=CC1C)C)C"}, {"compound_id": 3436608, "pref_name": "N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(2,8-DIMETHYLQUINOLINE-4-YL)HYDRAZINE", "inchikey": "REDZRKFEMSDPJL-RBCFWWJOSA-N", "inchi": "InChI=1S/C33H39N3O5/c1-19-9-14-27-22(4)30(38-31-33(27)26(19)15-16-32(5,39-31)40-41-33)37-24-12-10-23(11-13-24)18-34-36-28-17-21(3)35-29-20(2)7-6-8-25(28)29/h6-8,10-13,17-19,22,26-27,30-31H,9,14-16H2,1-5H3,(H,35,36)/b34-18+/t19-,22-,26+,27+,30+,31-,32-,33-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(\\C=N\\Nc4cc(C)nc5c(C)cccc45)cc3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3443374, "pref_name": "3-(2-BROMOACETYL)-COUMARIN", "inchikey": "NTYOLVNSXVYRTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7BrO3/c12-6-9(13)8-5-7-3-1-2-4-10(7)15-11(8)14/h1-5H,6H2", "smiles": "BrCC(=O)C1=Cc2ccccc2OC1=O"}, {"compound_id": 2319992, "pref_name": "U-50488 METHANE SULFONATE", "inchikey": "OJPHNZCUXUUVKU-JAXOOIEVSA-N", "inchi": "InChI=1S/C19H26Cl2N2O.CH4O3S/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23;1-5(2,3)4/h8-9,12,17-18H,2-7,10-11,13H2,1H3;1H3,(H,2,3,4)/t17-,18-;/m1./s1", "smiles": "CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.CS(=O)(=O)O"}, {"compound_id": 2322320, "pref_name": "MESTRANOL", "inchikey": "IMSSROKUHAOUJS-MJCUULBUSA-N", "inchi": "InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C"}, {"compound_id": 3438655, "pref_name": "4-(4-METHOXYPHENYL)-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE", "inchikey": "KEQXILRNLLPZQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2S/c1-18-14-8-6-13(7-9-14)17-10-12-4-2-3-5-15(12)19-11-16(17)20/h2-9H,10-11H2,1H3", "smiles": "COc1ccc(cc1)N2Cc3ccccc3OCC2=S"}, {"compound_id": 3257871, "pref_name": "PHENYL CYCLOHEXANEPROPIONATE", "inchikey": "RNUPUCDUAIHDBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2", "smiles": "O=C(CCC1CCCCC1)Oc1ccccc1"}, {"compound_id": 3435443, "pref_name": "N-(4-BROMO-2-METHYL-6-(2-(3-(TRIFLUOROMETHYL)BENZYL)HYDRAZINECARBONYL)PHENYL)PIVALAMIDE", "inchikey": "CGBUKJBLYCPDQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23BrF3N3O2/c1-12-8-15(22)10-16(17(12)27-19(30)20(2,3)4)18(29)28-26-11-13-6-5-7-14(9-13)21(23,24)25/h5-10,26H,11H2,1-4H3,(H,27,30)(H,28,29)", "smiles": "Cc1cc(Br)cc(C(=O)NNCc2cccc(c2)C(F)(F)F)c1NC(=O)C(C)(C)C"}, {"compound_id": 3427583, "pref_name": "2-ISOPROPOXY-3-{4-[2-(5-PHENYL-[1,2,4]OXADIAZOL-3-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID ", "inchikey": "PYYRREGNQSPRRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O5/c1-15(2)28-19(22(25)26)14-16-8-10-18(11-9-16)27-13-12-20-23-21(29-24-20)17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3,(H,25,26)", "smiles": "CC(C)OC(Cc1ccc(OCCc2noc(n2)c3ccccc3)cc1)C(=O)O"}, {"compound_id": 3199102, "pref_name": "4-NITROANTHRANILIC ACID", "inchikey": "UEALKTCRMBVTFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)", "smiles": "Nc1c(ccc(c1)[N+](=O)[O-])C(=O)O"}, {"compound_id": 3430686, "pref_name": "6-(2-(HYDROXYIMINO)-2-PHENYLETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "SWLRPVVJEYDRSG-GFMRDNFCSA-N", "inchi": "InChI=1S/C23H17NO4/c25-21-14-23(17-9-5-2-6-10-17)28-22-12-11-18(13-19(21)22)27-15-20(24-26)16-7-3-1-4-8-16/h1-14,26H,15H2/b24-20-", "smiles": "O\\N=C(\\COc1ccc2OC(=CC(=O)c2c1)c3ccccc3)/c4ccccc4"}, {"compound_id": 3206200, "pref_name": "4-CHLORO-2-METHYLBENZENEDIAZONIUM", "inchikey": "AJGKQVJZDWHQHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6ClN2/c1-5-4-6(8)2-3-7(5)10-9/h2-4H,1H3/q+1", "smiles": "N#[N+]C1=CC=C(Cl)C=C1C"}, {"compound_id": 3228949, "pref_name": "4,8-DIMETHOXYFURO[2,3-B]QUINOLIN-7(9H)-ONE", "inchikey": "WXPKAFIGBNLGNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,14H,1-2H3", "smiles": "COC1=C2C=CC(=O)C(=C2NC3=C1C=CO3)OC"}, {"compound_id": 3231601, "pref_name": "4-ISOBUTYLMORPHOLINE", "inchikey": "QKVSMSABRNCNRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c1-8(2)7-9-3-5-10-6-4-9/h8H,3-7H2,1-2H3", "smiles": "CC(C)CN1CCOCC1"}, {"compound_id": 3257739, "pref_name": "1,4,9,10-ANTHRACENETETROL", "inchikey": "BKNBVEKCHVXGPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-18H", "smiles": "Oc1ccc(O)c2c1c(O)c1ccccc1c2O"}, {"compound_id": 3441049, "pref_name": "S-ETHYL 3,5-DIMETHOXYBENZOTHIOATE", "inchikey": "GPYQSKZHIXQBMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3S/c1-4-15-11(12)8-5-9(13-2)7-10(6-8)14-3/h5-7H,4H2,1-3H3", "smiles": "CCSC(=O)c1cc(OC)cc(OC)c1"}, {"compound_id": 3195535, "pref_name": "ETHYL 4-[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]-4-HYDROXYPIPERIDINE-1-CARBOXYLATE", "inchikey": "FZKYRYDPWDERJV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17ClF3NO3/c1-2-23-13(21)20-7-5-14(22,6-8-20)10-3-4-12(16)11(9-10)15(17,18)19/h3-4,9,22H,2,5-8H2,1H3", "smiles": "O=C(OCC)N1CCC(O)(C2=CC=C(Cl)C(=C2)C(F)(F)F)CC1"}, {"compound_id": 3427698, "pref_name": "5-BUTYL-2-(2-ISOPROPYL-PHENYL)-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "GBHDXMPLOOJUQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N7O/c1-4-5-14-27-32-36(26-13-9-8-10-23(26)20(2)3)29(37)35(27)19-21-15-17-22(18-16-21)24-11-6-7-12-25(24)28-30-33-34-31-28/h6-13,15-18,20H,4-5,14,19H2,1-3H3,(H,30,31,33,34)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5C(C)C"}, {"compound_id": 3204601, "pref_name": "ENANTHAMIDE", "inchikey": "AEDIXYWIVPYNBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)", "smiles": "CCCCCCC(N)=O"}, {"compound_id": 3255458, "pref_name": "TRIMETHYLENE GLYCOL MONOMETHYL ETHER", "inchikey": "JDFDHBSESGTDAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3", "smiles": "COCCCO"}, {"compound_id": 3257190, "pref_name": "LEAD(2+) ETHYLPHENYLDITHIOCARBAMATE", "inchikey": "BDSYEKLSEKMQDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NS2/c1-2-10(9(11)12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,12)", "smiles": "[Pb++].CCN(C([S-])=S)c1ccccc1.CCN(C([S-])=S)c2ccccc2"}, {"compound_id": 3255232, "pref_name": "BENZOXAZOLE, 2-[4-[2-([1,1'-BIPHENYL]-4-YL)ETHENYL]PHENYL]-5,7-DIMETHYL-", "inchikey": "PQKKXHAZEZTNFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H23NO/c1-20-18-21(2)28-27(19-20)30-29(31-28)26-16-12-23(13-17-26)9-8-22-10-14-25(15-11-22)24-6-4-3-5-7-24/h3-19H,1-2H3/b9-8+", "smiles": "Cc1cc2c(oc(n2)c2ccc(/C=C/c3ccc(cc3)c3ccccc3)cc2)c(C)c1"}, {"compound_id": 3231759, "pref_name": "(2R,4R)-1,1,2,3,3,4-HEXAFLUORO-2,4-BIS(TRIFLUOROMETHYL)CYCLOBUTANE", "inchikey": "WEQNAYAFSPIONP-IJWZVTFUSA-N", "inchi": "InChI=1S/C6F12/c7-1(5(13,14)15)3(9,10)2(8,4(1,11)12)6(16,17)18", "smiles": "FC(F)(F)[C@]1(F)C(F)(F)[C@@](F)(C(F)(F)F)C1(F)F"}, {"compound_id": 3219963, "pref_name": "4-(3,3-DIMETHYLBICYCLO[2.2.1]HEPT-2-YLIDENE)-2-METHYL-2-BUTEN-1-OL", "inchikey": "XOPZRHLPPJYQQI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-10(9-15)4-7-13-11-5-6-12(8-11)14(13,2)3/h4,7,11-12,15H,5-6,8-9H2,1-3H3", "smiles": "OCC(=CC=C1C2CCC(C2)C1(C)C)C"}, {"compound_id": 3437848, "pref_name": "N'-[1-(4-BROMOPHENYL)-4-FORMYL-3-(4-METHYLPHENYL)-1HPYRAZOL-5-YL]-N,N-DIMETHYL-METHANIMIDAMIDE", "inchikey": "IKGGIBPIVFZWLG-LPYMAVHISA-N", "inchi": "InChI=1S/C20H19BrN4O/c1-14-4-6-15(7-5-14)19-18(12-26)20(22-13-24(2)3)25(23-19)17-10-8-16(21)9-11-17/h4-13H,1-3H3/b22-13+", "smiles": "CN(C)\\C=N\\c1c(C=O)c(nn1c2ccc(Br)cc2)c3ccc(C)cc3"}, {"compound_id": 3440771, "pref_name": "PHTHALIC ACID 1-METHYL ESTER 2-[(5R,5AR,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]ESTER", "inchikey": "VMZURKNEXMPLSQ-JYIOINSGSA-N", "inchi": "InChI=1S/C31H28O11/c1-35-23-9-15(10-24(36-2)28(23)37-3)25-18-11-21-22(41-14-40-21)12-19(18)27(20-13-39-31(34)26(20)25)42-30(33)17-8-6-5-7-16(17)29(32)38-4/h5-12,20,25-27H,13-14H2,1-4H3/t20-,25+,26-,27-/m0/s1", "smiles": "COC(=O)c1ccccc1C(=O)O[C@@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25"}, {"compound_id": 3432053, "pref_name": "TERBUFOS", "inchikey": "XLNZEKHULJKQBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3", "smiles": "CCOP(=S)(OCC)SCSC(C)(C)C"}, {"compound_id": 3437111, "pref_name": "REL-(2S,3R,4S,5S)-ETHYL 3-(2,2-DIMETHYLCHROMAN-6-YL)-4-NITRO-5-(3-NITROPHENYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "JSUCPGZEESFMNH-MLNNCEHLSA-N", "inchi": "InChI=1S/C24H27N3O7/c1-4-33-23(28)21-19(15-8-9-18-14(12-15)10-11-24(2,3)34-18)22(27(31)32)20(25-21)16-6-5-7-17(13-16)26(29)30/h5-9,12-13,19-22,25H,4,10-11H2,1-3H3/t19-,20+,21+,22+/m1/s1", "smiles": "CCOC(=O)[C@H]1N[C@H]([C@H]([C@@H]1c2ccc3OC(C)(C)CCc3c2)[N+](=O)[O-])c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3438536, "pref_name": "N-HEXYL-2-(5-NITRO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "ADMLLUXSRNZJRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N5O3S/c1-2-3-4-5-8-16-15(24)19-18-13-11-9-10(20(22)23)6-7-12(11)17-14(13)21/h6-7,9H,2-5,8H2,1H3,(H2,16,19,24)(H,17,18,21)", "smiles": "CCCCCCNC(=S)N\\N=C\\1/C(=O)Nc2ccc(cc12)[N+](=O)[O-]"}, {"compound_id": 3444930, "pref_name": "2-CHLORO-N-(3-CYANO-4-(4-FLUOROPHENYL)-7,7-DIMETHYL-5-OXO-1-(4-SULFAMOYLPHENYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-2-YL)ACETAMIDE", "inchikey": "YXYDIQZDJOCUHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24ClFN4O4S/c1-26(2)11-20-24(21(33)12-26)23(15-3-5-16(28)6-4-15)19(14-29)25(31-22(34)13-27)32(20)17-7-9-18(10-8-17)37(30,35)36/h3-10,23H,11-13H2,1-2H3,(H,31,34)(H2,30,35,36)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C(=C(C#N)C2c3ccc(F)cc3)NC(=O)CCl)c4ccc(cc4)S(=O)(=O)N"}, {"compound_id": 3230771, "pref_name": "BIS[(1-METHYL-1-PHENYLETHYL)PHENYL] PHENYL PHOSPHATE", "inchikey": "JSTUKMRYYAHONK-UHFFFAOYSA-N", "inchi": "InChI=1/C36H35O4P/c1-35(2,28-18-8-5-9-19-28)31-24-14-16-26-33(31)39-41(37,38-30-22-12-7-13-23-30)40-34-27-17-15-25-32(34)36(3,4)29-20-10-6-11-21-29/h5-27H,1-4H3", "smiles": "O=P(OC=1C=CC=CC1)(OC=2C=CC=CC2C(C=3C=CC=CC3)(C)C)OC=4C=CC=CC4C(C=5C=CC=CC5)(C)C"}, {"compound_id": 3440511, "pref_name": "1-(4-CHLOROPHENYL)PROPAN-1-ONE", "inchikey": "ADCYRBXQAJXJTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3", "smiles": "CCC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3235387, "pref_name": "PYRIDINE, 2-BUTYL-4-METHYL-", "inchikey": "UCAKJZWZXQHUMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-3-4-5-10-8-9(2)6-7-11-10/h6-8H,3-5H2,1-2H3", "smiles": "CCCCc1nccc(C)c1"}, {"compound_id": 3207148, "pref_name": "FORMAMIDE, N-((1-BENZYL-4-PHENYL-4-PIPERIDYL)METHYL)-", "inchikey": "VPSVRBGAMQZWAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O/c23-17-21-16-20(19-9-5-2-6-10-19)11-13-22(14-12-20)15-18-7-3-1-4-8-18/h1-10,17H,11-16H2,(H,21,23)", "smiles": "O=CNCC1(CCN(Cc2ccccc2)CC1)c1ccccc1"}, {"compound_id": 3442229, "pref_name": "6-METHYL-N-(1-PHENYLETHYL)-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "XZHMWVJKPWPUEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3/c1-13-11-18(16-9-6-10-17(12-16)20(21,22)23)19(26-25-13)24-14(2)15-7-4-3-5-8-15/h3-12,14H,1-2H3,(H,24,26)", "smiles": "CC(Nc1nnc(C)cc1c2cccc(c2)C(F)(F)F)c3ccccc3"}, {"compound_id": 3213985, "pref_name": "3-OCTANOL, 3,6-DIMETHYL-, 3-ACETATE", "inchikey": "JFKHPWLOPZASHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-6-10(3)8-9-12(5,7-2)14-11(4)13/h10H,6-9H2,1-5H3", "smiles": "CCC(C)CCC(C)(CC)OC(C)=O"}, {"compound_id": 3222393, "pref_name": "DECYL CHLOROFORMATE", "inchikey": "AZZCHVHSWUYCQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21ClO2/c1-2-3-4-5-6-7-8-9-10-14-11(12)13/h2-10H2,1H3", "smiles": "CCCCCCCCCCOC(=O)Cl"}, {"compound_id": 2320039, "pref_name": "METACAVIR", "inchikey": "FJAOCNGVPLTSLD-NKWVEPMBSA-N", "inchi": "InChI=1S/C11H15N5O3/c1-18-10-8-9(14-11(12)15-10)16(5-13-8)7-3-2-6(4-17)19-7/h5-7,17H,2-4H2,1H3,(H2,12,14,15)/t6-,7+/m0/s1", "smiles": "COc1nc(N)nc2c1ncn2[C@H]1CC[C@@H](CO)O1"}, {"compound_id": 3199603, "pref_name": "BENZENAMINE, 4,4'-AZOBIS[N,N-DIMETHYL-", "inchikey": "NMTGSDIMWJJCNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4/c1-19(2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)20(3)4/h5-12H,1-4H3/b18-17+", "smiles": "CN(C)c1ccc(cc1)N=Nc1ccc(cc1)N(C)C"}, {"compound_id": 3223623, "pref_name": "PERFLUOROOCTANOYL FLUORIDE", "inchikey": "ZILWJLIFAGWGLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F16O/c9-1(25)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24", "smiles": "O=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3433880, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID ADAMANTAN-2-YLIDENE-HYDRAZIDE", "inchikey": "CIIHOHYLIVDEEH-CLCOLTQESA-N", "inchi": "InChI=1S/C22H26N4O2/c1-3-26-11-18(20(27)17-5-4-12(2)23-21(17)26)22(28)25-24-19-15-7-13-6-14(9-15)10-16(19)8-13/h4-5,11,13-16H,3,6-10H2,1-2H3,(H,25,28)/b24-19-", "smiles": "CCN1C=C(C(=O)NN=C2C3CC4CC(CC2C4)C3)C(=O)c5ccc(C)nc15"}, {"compound_id": 3194863, "pref_name": "4-ACETYLPIPERIDINIUM CHLORIDE", "inchikey": "BWWUETLSKAKGGM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO.ClH/c1-6(9)7-2-4-8-5-3-7;/h7-8H,2-5H2,1H3;1H", "smiles": "[Cl-].O=C(C)C1CC[NH2+]CC1"}, {"compound_id": 3459790, "pref_name": "1-[2-(10BETA-DIHYDROARTEMISININOXY)ETHYL]-3-(4-FLUOROPHENYL)UREA", "inchikey": "BIDKRCNBVMDEQQ-YOGGEQNGSA-N", "inchi": "InChI=1S/C24H33FN2O6/c1-14-4-9-19-15(2)20(29-13-12-26-22(28)27-17-7-5-16(25)6-8-17)30-21-24(19)18(14)10-11-23(3,31-21)32-33-24/h5-8,14-15,18-21H,4,9-13H2,1-3H3,(H2,26,27,28)/t14-,15-,18+,19+,20+,21-,23-,24-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCNC(=O)Nc3ccc(F)cc3)O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5"}, {"compound_id": 3257417, "pref_name": "3-METHYLPENT-3-EN-1-YL BENZOATE", "inchikey": "HXFDZDVKIPFWFE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O2/c1-3-11(2)9-10-15-13(14)12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3", "smiles": "O=C(OCCC(=CC)C)C=1C=CC=CC1"}, {"compound_id": 2123113, "pref_name": "AZACITIDINE", "inchikey": "NMUSYJAQQFHJEW-KVTDHHQDSA-N", "inchi": "InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1", "smiles": "Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1"}, {"compound_id": 3260009, "pref_name": "1-(2-HYDROXYETHYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID", "inchikey": "LYORUPRFHVMNOI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NO4/c9-2-1-8-4-5(7(11)12)3-6(8)10/h5,9H,1-4H2,(H,11,12)", "smiles": "O=C(O)C1CC(=O)N(CCO)C1"}, {"compound_id": 3217670, "pref_name": "BENZENAMINE, 2,5-DIBUTOXY-4-(4-MORPHOLINYL)-", "inchikey": "YOVXTCPXRNWWRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30N2O3/c1-3-5-9-22-17-14-16(20-7-11-21-12-8-20)18(13-15(17)19)23-10-6-4-2/h13-14H,3-12,19H2,1-2H3", "smiles": "CCCCOc1cc(N)c(OCCCC)cc1N1CCOCC1"}, {"compound_id": 3428763, "pref_name": "1-PHENYL-ETHANOL ", "inchikey": "WAPNOHKVXSQRPX-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1", "smiles": "C[C@H](O)c1ccccc1"}, {"compound_id": 2126770, "pref_name": "FOSAPREPITANT", "inchikey": "BARDROPHSZEBKC-OITMNORJSA-N", "inchi": "InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1", "smiles": "C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1"}, {"compound_id": 3259210, "pref_name": "3,7,7-TRIMETHYLOXEPANE-2-METHANOL", "inchikey": "NRHSOPLJFZHMIN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-8-5-4-6-10(2,3)12-9(8)7-11/h8-9,11H,4-7H2,1-3H3", "smiles": "OCC1OC(C)(C)CCCC1C"}, {"compound_id": 3206422, "pref_name": "2,7-DIMETHYL-2,7-OCTANEDIOL", "inchikey": "LZMSJLJRUYKOQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c1-9(2,11)7-5-6-8-10(3,4)12/h11-12H,5-8H2,1-4H3", "smiles": "CC(C)(O)CCCCC(C)(C)O"}, {"compound_id": 2124225, "pref_name": "HYDROXYCHLOROQUINE SULFATE", "inchikey": "JCBIVZZPXRZKTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3O.H2O4S/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;1-5(2,3)4/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);(H2,1,2,3,4)", "smiles": "CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O"}, {"compound_id": 3202084, "pref_name": "POYRPHYROXINE", "inchikey": "YLUOVOKBMSLYGX-HBFSDRIKSA-N", "smiles": "CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@@H](O1)C5=CC(=C(C=C5CCN4)OC)O"}, {"compound_id": 3195899, "pref_name": "OCTAMYLAMINE", "inchikey": "RRWTWWBIHKIYTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29N/c1-11(2)7-6-8-13(5)14-10-9-12(3)4/h11-14H,6-10H2,1-5H3", "smiles": "CC(C)CCCC(C)NCCC(C)C"}, {"compound_id": 2124995, "pref_name": "PIRFENIDONE", "inchikey": "ISWRGOKTTBVCFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3", "smiles": "Cc1ccc(=O)n(-c2ccccc2)c1"}, {"compound_id": 3222588, "pref_name": "3-(HEXADECYLAMINO)PROPANE-1,2-DIOL", "inchikey": "NQDNTSUCOCYXMR-UHFFFAOYSA-N", "inchi": "InChI=1/C19H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-19(22)18-21/h19-22H,2-18H2,1H3", "smiles": "OCC(O)CNCCCCCCCCCCCCCCCC"}, {"compound_id": 3227657, "pref_name": "N-DODECYLANILINE", "inchikey": "LQKYCMRSWKQVBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31N/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17H2,1H3", "smiles": "CCCCCCCCCCCCNc1ccccc1"}, {"compound_id": 3230005, "pref_name": "BETA-SITOSTEROL", "inchikey": "KZJWDPNRJALLNS-VJSFXXLFSA-N", "inchi": "InChI=1/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3", "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C"}, {"compound_id": 3220269, "pref_name": "RPR 100893", "inchikey": "CCIWVEMVBWEMCY-RCFOMQFPSA-N", "inchi": "InChI=1S/C37H39NO4/c1-26(29-18-10-12-20-33(29)41-2)35(39)38-24-31-32(25-38)37(40,30-19-11-13-21-34(30)42-3)23-22-36(31,27-14-6-4-7-15-27)28-16-8-5-9-17-28/h4-21,26,31-32,40H,22-25H2,1-3H3/t26-,31-,32+,37+/m0/s1", "smiles": "COc1ccccc1[C@H](C)C(=O)N2C[C@@H]3[C@H](C2)C(CC[C@@]3(O)c4ccccc4OC)(c5ccccc5)c6ccccc6"}, {"compound_id": 3236042, "pref_name": "(2S,3S,4S,5R)-6-(4-ETHOXYCARBONYLPHENOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "LZYNMJNOTCVYBQ-VDQYPUQXSA-N", "inchi": "InChI=1S/C15H18O9/c1-2-22-14(21)7-3-5-8(6-4-7)23-15-11(18)9(16)10(17)12(24-15)13(19)20/h3-6,9-12,15-18H,2H2,1H3,(H,19,20)/t9-,10-,11+,12-,15?/m0/s1", "smiles": "CCOC(=O)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3457976, "pref_name": "N-(5-(2-(5-(3-METHOXYBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "ZWYVCFQQHDOPHY-JLFGYZAPSA-N", "inchi": "InChI=1S/C30H25N5O5S2/c1-18-25(42-29(31-18)32-26(36)20-12-14-22(39-2)15-13-20)27(37)33-34-30-35(21-9-5-4-6-10-21)28(38)24(41-30)17-19-8-7-11-23(16-19)40-3/h4-17H,1-3H3,(H,33,37)(H,31,32,36)/b24-17-,34-30-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/S\\C(=C/c4cccc(OC)c4)\\C(=O)N3c5ccccc5"}, {"compound_id": 3260986, "pref_name": "SELENIUM DIOXIDE", "inchikey": "JPJALAQPGMAKDF-UHFFFAOYSA-N", "inchi": "InChI=1S/O2Se/c1-3-2", "smiles": "O=[Se]=O"}, {"compound_id": 3251582, "pref_name": "(TETRAHYDRO-3-FURYL)METHYL OLEATE", "inchikey": "NSMHOFMBVBYNJX-KTKRTIGZSA-N", "inchi": "InChI=1/C23H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)26-21-22-18-19-25-20-22/h9-10,22H,2-8,11-21H2,1H3", "smiles": "O=C(OCC1COCC1)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3255413, "pref_name": "PHENOL, 2-PENTYL-", "inchikey": "MEEKGULDSDXFCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-2-3-4-7-10-8-5-6-9-11(10)12/h5-6,8-9,12H,2-4,7H2,1H3", "smiles": "CCCCCc1c(O)cccc1"}, {"compound_id": 3197087, "pref_name": "2-[2-[1-(2-CYANOETHYL)-2-PHENYL-1H-INDOL-3-YL]VINYL]-1,3,3-TRIMETHYL-3H-PYRROLO[2,3-B]PYRIDINIUM TOLUENE-P-SULPHONATE", "inchikey": "PBBNOYLMQQNWNI-UHFFFAOYSA-M", "inchi": "InChI=1/C29H27N4.C7H8O3S/c1-29(2)24-14-9-19-31-28(24)32(3)26(29)17-16-23-22-13-7-8-15-25(22)33(20-10-18-30)27(23)21-11-5-4-6-12-21;1-6-2-4-7(5-3-6)11(8,9)10/h4-9,11-17,19H,10,20H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "N#CCCN1C=2C=CC=CC2C(C=CC3=[N+](C=4N=CC=CC4C3(C)C)C)=C1C=5C=CC=CC5.O=S(=O)([O-])C1=CC=C(C=C1)C"}, {"compound_id": 3457201, "pref_name": "(E/Z)-3-(1-PROPENYL)PYRIDINE", "inchikey": "SJLQYVZDSRERTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N/c1-2-4-8-5-3-6-9-7-8/h2-7H,1H3", "smiles": "C\\C=C\\c1cccnc1"}, {"compound_id": 3249529, "pref_name": "HEPTENONE", "inchikey": "OYLCUJRJCUXQBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3", "smiles": "CCCCC(=O)C=C"}, {"compound_id": 3257543, "pref_name": "N-OXYDIETHYLENETHIOCARBAMYL-N'-OXYDIETHYLENESULFENAMIDE", "inchikey": "HOEFWOBLOGZQIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2O2S2/c14-9(10-1-5-12-6-2-10)15-11-3-7-13-8-4-11/h1-8H2", "smiles": "S=C(SN1CCOCC1)N1CCOCC1"}, {"compound_id": 3256087, "pref_name": "DISODIUM 1-HYDROXY-2-[[4-(6-METHYL-2-BENZOTHIAZOL-1-YL)PHENYL]AZO]NAPHTHALENEDISULPHONATE", "inchikey": "DFNWJVADRWYSHD-UHFFFAOYSA-O", "inchi": "InChI=1S/C24H19N3O7S3/c1-16-6-11-21-22(14-16)35(15-25-21)19-9-7-18(8-10-19)26-27-23(36(29,30)31)13-12-17-4-2-3-5-20(17)24(23,28)37(32,33)34/h2-15,28H,1H3,(H-,29,30,31,32,33,34)/p+1", "smiles": "[Na+].[Na+].Cc1ccc2N=C[S+](c3ccc(cc3)N=NC4(C=Cc5ccccc5C4(O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c2c1"}, {"compound_id": 2319083, "pref_name": "LODOXAMIDE", "inchikey": "RVGLGHVJXCETIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)", "smiles": "N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1"}, {"compound_id": 3246947, "pref_name": "1,1A,2,5,6,6A,7,7A-OCTAHYDRO-1,1,6,6A-TETRAMETHYL-4H-CYCLOPROPA[B]NAPHTHALEN-4-ONE", "inchikey": "LVQVBJGXSHXFKV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O/c1-9-5-11(16)6-10-7-12-13(14(12,2)3)8-15(9,10)4/h6,9,12-13H,5,7-8H2,1-4H3", "smiles": "O=C1C=C2CC3C(CC2(C)C(C)C1)C3(C)C"}, {"compound_id": 3241386, "pref_name": "PROPANAMIDE, N-METHYL-", "inchikey": "QJQAMHYHNCADNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO/c1-3-4(6)5-2/h3H2,1-2H3,(H,5,6)", "smiles": "CCC(=O)NC"}, {"compound_id": 3248643, "pref_name": "2-PENTANONE, 4-METHYL-4-(METHYLTHIO)-", "inchikey": "DHANVOSHQILVNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3", "smiles": "CSC(C)(C)CC(=O)C"}, {"compound_id": 3214961, "pref_name": "DIOXOHEXAHYDROTRIAZINE", "inchikey": "YTFXKURWTLWPKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3O2/c7-2-4-1-5-3(8)6-2/h1H2,(H3,4,5,6,7,8)", "smiles": "O=C1NCNC(=O)N1"}, {"compound_id": 3454725, "pref_name": "5-METHYL-2-(METHYL(PHENYL)AMINO)-5-PROPYLTHIAZOL-4(5H)-ONE", "inchikey": "COQQYUUBTZRPOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2OS/c1-4-10-14(2)12(17)15-13(18-14)16(3)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3", "smiles": "CCCC1(C)SC(=NC1=O)N(C)c2ccccc2"}, {"compound_id": 3199493, "pref_name": "PACRINOLOL", "inchikey": "BMAJJBHGPUHERB-LICLKQGHSA-N", "inchi": "InChI=1S/C23H28N2O4/c1-17(10-12-24)19-5-7-21(8-6-19)29-16-20(26)15-25-13-11-18-4-9-22(27-2)23(14-18)28-3/h4-10,14,20,25-26H,11,13,15-16H2,1-3H3/b17-10+", "smiles": "COc1ccc(CCNCC(O)COc2ccc(cc2)C(/C)=C/C#N)cc1OC"}, {"compound_id": 3247185, "pref_name": "(2-ETHYLHEXANOATO)PHENYLMERCURY", "inchikey": "XVASSELVJHUACE-UHFFFAOYSA-M", "inchi": "InChI=1/C8H16O2.C6H5.Hg/c1-3-5-6-7(4-2)8(9)10;1-2-4-6-5-3-1;/h7H,3-6H2,1-2H3,(H,9,10);1-5H;/q;;+1/p-1", "smiles": "CCCCC(CC)C(=O)O[Hg]C1=CC=CC=C1"}, {"compound_id": 3456022, "pref_name": "2-(N-(4-(DIFLUOROMETHOXY)-6-METHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N,N-DIMETHYLNICOTINAMIDE", "inchikey": "DAPMJWHIMIEPEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F2N6O6S/c1-23(2)12(24)8-5-4-6-18-11(8)30(26,27)22-15(25)21-14-19-9(28-3)7-10(20-14)29-13(16)17/h4-7,13H,1-3H3,(H2,19,20,21,22,25)", "smiles": "COc1cc(OC(F)F)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1"}, {"compound_id": 2123687, "pref_name": "DICLOFENAC SODIUM", "inchikey": "KPHWPUGNDIVLNH-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1", "smiles": "O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]"}, {"compound_id": 3223216, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONOOCTADECYL ESTER", "inchikey": "MHQJUHSHQGQVTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24/h18-19H,2-17,20H2,1H3,(H,23,24)/b19-18-", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)/C=CC(=O)O"}, {"compound_id": 2321002, "pref_name": "LUVADAXISTAT", "inchikey": "QBQMUMMSYHUDFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-11(19)12(20)18-17-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)", "smiles": "O=c1[nH]nc(CCc2ccc(C(F)(F)F)cc2)cc1O"}, {"compound_id": 3441665, "pref_name": "4-(BENZYLIMINO)-7-METHYL-1H-PYRAZOLO[1,5-C][1,3,5]THIADIAZIN-2(4H)-ONE", "inchikey": "QBRJGROIDKOQIU-WYMLVPIESA-N", "inchi": "InChI=1S/C13H12N4OS/c1-9-7-11-15-13(18)19-12(17(11)16-9)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,18)/b14-12+", "smiles": "Cc1cc2NC(=O)S\\C(=N\\Cc3ccccc3)\\n2n1"}, {"compound_id": 3225832, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS((3-(DIMETHYLAMINO)PROPYL)AMINO)-", "inchikey": "VHYAWLPWWTTXKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N4O2/c1-27(2)15-7-13-25-19-11-12-20(26-14-8-16-28(3)4)22-21(19)23(29)17-9-5-6-10-18(17)24(22)30/h5-6,9-12,25-26H,7-8,13-16H2,1-4H3", "smiles": "CN(C)CCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(NCCCN(C)C)cc1"}, {"compound_id": 3450526, "pref_name": "6-CHLORO-4-(3-CHLORO-4-FLUOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "XMXAFVTZLZVXSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2FNO/c15-10-3-1-9-7-19-18-14(11(9)6-10)8-2-4-13(17)12(16)5-8/h1-6H,7H2", "smiles": "Fc1ccc(cc1Cl)C2=NOCc3ccc(Cl)cc23"}, {"compound_id": 3437159, "pref_name": "3-(5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "ROFANCPSWVJUIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16N4O3/c1-29-17-13-11-16(12-14-17)21-25-26-23(30-21)27-20(15-7-3-2-4-8-15)24-19-10-6-5-9-18(19)22(27)28/h2-14H,1H3", "smiles": "COc1ccc(cc1)c2oc(nn2)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3432684, "pref_name": "CLAUSZOLINE K", "inchikey": "IBDBRUPJUXYODT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO2/c1-17-10-3-4-11-12-6-9(8-16)2-5-13(12)15-14(11)7-10/h2-8,15H,1H3", "smiles": "COc1ccc2c(c1)[nH]c3ccc(C=O)cc23"}, {"compound_id": 3228031, "pref_name": "7-HYDROXYDOLASETRON", "inchikey": "OBVOORYFKGUOIG-MJRCBCLYSA-N", "inchi": "InChI=1S/C19H22N2O4/c22-16-3-1-2-14-15(8-20-18(14)16)19(24)25-13-6-11-4-10-5-12(7-13)21(11)9-17(10)23/h1-3,8,10-13,17,20,22-23H,4-7,9H2/t10?,11-,12+,13?,17-/m1/s1", "smiles": "c1cc2c(c[nH]c2c(c1)O)C(=O)OC1C[C@H]2CC3C[C@@H](C1)N2C[C@H]3O"}, {"compound_id": 3208973, "pref_name": "9(10H)-ACRIDINONE, 4-NITRO-1-(PHENYLTHIO)-", "inchikey": "GXVKCZFAZONQGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12N2O3S/c22-19-13-8-4-5-9-14(13)20-18-15(21(23)24)10-11-16(17(18)19)25-12-6-2-1-3-7-12/h1-11H,(H,20,22)", "smiles": "[O-][N+](=O)c1c2[nH]c3c(cccc3)c(=O)c2c(Sc2ccccc2)cc1"}, {"compound_id": 2125085, "pref_name": "PROPYLTHIOURACIL", "inchikey": "KNAHARQHSZJURB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)", "smiles": "CCCc1cc(=O)[nH]c(=S)[nH]1"}, {"compound_id": 3230692, "pref_name": "1-((2,4,6-TRIS(ISOPROPYL)PHENYL)SULPHONYL)-1H-1,2,4-TRIAZOLE", "inchikey": "BKJMMUUBRUWPPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3", "smiles": "CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)n1cncn1"}, {"compound_id": 3238783, "pref_name": "NSC244826", "inchikey": "HSMRCPIZVMDSHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8NO3P/c1-3-2-7(4,5)6/h3H,2H2,1H3,(H2,4,5,6)", "smiles": "CNC[P](O)(O)=O"}, {"compound_id": 3202179, "pref_name": "N-ANTHRAQUINONYL-1-ANTHRANILIC ACID", "inchikey": "BXSCARJCEFJTJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13NO4/c23-19-12-6-1-2-7-13(12)20(24)18-15(19)9-5-11-17(18)22-16-10-4-3-8-14(16)21(25)26/h1-11,22H,(H,25,26)", "smiles": "OC(=O)c1ccccc1Nc1cccc2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3222430, "pref_name": "RANITIDINE MET 9 -410", "inchikey": "GXTRIXKSNSHINM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N4O7S2/c1-14-13(8-17(18)19)15-5-6-25-9-12-4-3-11(24-12)7-16(2)10-23-26(20,21)22/h3-4,8,14-15H,5-7,9-10H2,1-2H3,(H,20,21,22)", "smiles": "S(CCNC(NC)=CN(=O)=O)Cc1oc(CN(C)COS(=O)(O)=O)cc1"}, {"compound_id": 3222300, "pref_name": "3-[[2-[2,4-BIS(TERT-PENTYL)PHENOXY]BUTYRYL]AMINO]-N-[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]BENZAMIDE", "inchikey": "YRDPBPLUAPBDQV-UHFFFAOYSA-N", "inchi": "InChI=1/C36H41Cl3N4O4/c1-8-28(47-29-15-14-22(35(4,5)9-2)17-25(29)36(6,7)10-3)34(46)40-24-13-11-12-21(16-24)33(45)41-30-20-31(44)43(42-30)32-26(38)18-23(37)19-27(32)39/h11-19,28H,8-10,20H2,1-7H3,(H,40,46)(H,41,42,45)", "smiles": "O=C(NC1=NN(C(=O)C1)C=2C(Cl)=CC(Cl)=CC2Cl)C=3C=CC=C(C3)NC(=O)C(OC4=CC=C(C=C4C(C)(C)CC)C(C)(C)CC)CC"}, {"compound_id": 3221642, "pref_name": "HALOXYFOP-ETOTYL", "inchikey": "MIJLZGZLQLAQCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12", "smiles": "CCOCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl"}, {"compound_id": 3253745, "pref_name": "2'-(4-METHYLBENZOYL)-1-NAPHTHOHYDRAZIDE", "inchikey": "FMSOLSNSLBVFBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O2/c1-13-9-11-15(12-10-13)18(22)20-21-19(23)17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,1H3,(H,20,22)(H,21,23)", "smiles": "Cc1ccc(cc1)C(=O)NNC(=O)c1c2ccccc2ccc1"}, {"compound_id": 2320261, "pref_name": "DAROTROPIUM", "inchikey": "BKLAJZNVMHLXAP-AGYIDARRSA-N", "inchi": "InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t19-,22-,23+", "smiles": "C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2"}, {"compound_id": 3238052, "pref_name": "TRIS(2-CHLOROETHOXY)METHYLSILANE", "inchikey": "ZVOROGMCKAOYGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15Cl3O3Si/c8-1-4-11-7(14,12-5-2-9)13-6-3-10/h1-6H2,14H3", "smiles": "ClCCOC(OCCCl)(OCCCl)[SiH3]"}, {"compound_id": 2124200, "pref_name": "HYDROCORTISONE", "inchikey": "JYGXADMDTFJGBT-VWUMJDOOSA-N", "inchi": "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO"}, {"compound_id": 3224658, "pref_name": "(2S,3S,4S,5R)-6-[5,7-DIHYDROXY-4-OXO-2-(3,4,5-TRIHYDROXYPHENYL)CHROMEN-3-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "MBWOCQLTCWTIJE-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1c(cc(c(c1O)O)O)c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3254494, "pref_name": "9H-FLUORENE-9,9-DIYLDIMETHANOL", "inchikey": "RHBLISBUFROBBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c16-9-15(10-17)13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,16-17H,9-10H2", "smiles": "OCC1(CO)c2ccccc2c3ccccc13"}, {"compound_id": 3448076, "pref_name": "5-FORMYLBENZO[C][1,2,5]OXADIAZOLE 1-OXIDE", "inchikey": "XOGHVCWQRORUFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O3/c10-4-5-1-2-7-6(3-5)8-12-9(7)11/h1-4H", "smiles": "[O-][n+]1onc2cc(C=O)ccc12"}, {"compound_id": 3239991, "pref_name": "3,4,5-TRIMETHYLHEXAN-1-OL", "inchikey": "MQQCUZGHANGGIT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-7(2)9(4)8(3)5-6-10/h7-10H,5-6H2,1-4H3", "smiles": "OCCC(C)C(C)C(C)C"}, {"compound_id": 3260544, "pref_name": "NONABROMO-1,1'-BIPHENYL", "inchikey": "QLERKXRXNDBTDM-UHFFFAOYSA-N", "inchi": "InChI=1/C12HBr9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H", "smiles": "BrC=1C=C(C(Br)=C(Br)C1Br)C=2C(Br)=C(Br)C(Br)=C(Br)C2Br"}, {"compound_id": 3257263, "pref_name": "METHYL 3-[(2,2-DIMETHYLBUTANOYL)THIO]PROPANOATE, METHYL 3-[(2,2-DIMETHYLBUTANOYL)SULFANYL]PROPANOATE", "inchikey": "OSAXTZWRAGDRFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3S/c1-5-10(2,3)9(12)14-7-6-8(11)13-4/h5-7H2,1-4H3", "smiles": "CCC(C)(C)C(=O)SCCC(=O)OC"}, {"compound_id": 3457847, "pref_name": "N-[5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL]-5-OXO-1-PHENYLPYRROLIDINE-3-CARBOXAMIDE", "inchikey": "CXFKMCBHHLKGBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN4O3/c20-14-8-6-12(7-9-14)18-22-23-19(27-18)21-17(26)13-10-16(25)24(11-13)15-4-2-1-3-5-15/h1-9,13H,10-11H2,(H,21,23,26)", "smiles": "Clc1ccc(cc1)c2oc(NC(=O)C3CN(C(=O)C3)c4ccccc4)nn2"}, {"compound_id": 3226588, "pref_name": "1-(1-METHOXY-1-METHYLETHYL)CYCLOHEXANE", "inchikey": "IBAJWKQKPIIFQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-10(2,11-3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3", "smiles": "COC(C)(C)C1CCCCC1"}, {"compound_id": 3459304, "pref_name": "(E)-N'-(5-BROMO-2-HYDROXYBENZYLIDENE)-2-(4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YLTHIO)ACETOHYDRAZIDE", "inchikey": "JVRFFDXSUKAISV-DHRITJCHSA-N", "inchi": "InChI=1S/C22H17BrN6O2S/c23-17-6-7-19(30)16(12-17)13-25-26-20(31)14-32-22-28-27-21(15-8-10-24-11-9-15)29(22)18-4-2-1-3-5-18/h1-13,30H,14H2,(H,26,31)/b25-13+", "smiles": "Oc1ccc(Br)cc1\\C=N\\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4"}, {"compound_id": 3456500, "pref_name": "2-(2-ISOPROPYL-5-METHYLPHENOXY)-N-(5-PHENYL-1,3,4-OXADIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "AYGLZUWYIXSZHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O3S/c1-13(2)16-10-9-14(3)11-17(16)27-12-18(26)22-21(29)23-20-25-24-19(28-20)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H2,22,23,25,26,29)", "smiles": "CC(C)c1ccc(C)cc1OCC(=O)NC(=S)Nc2oc(nn2)c3ccccc3"}, {"compound_id": 3435482, "pref_name": "(Z)-2-(3-METHOXY-5-OXOFURAN-2(5H)-YLIDENE)-3-METHYL-4-OXOPENTYL ACETATE", "inchikey": "UJJFPFBKMYTWKC-JLHYYAGUSA-N", "inchi": "InChI=1S/C13H16O6/c1-7(8(2)14)10(6-18-9(3)15)13-11(17-4)5-12(16)19-13/h5,7H,6H2,1-4H3/b13-10+", "smiles": "COC1=CC(=O)O/C/1=C(\\COC(=O)C)/C(C)C(=O)C"}, {"compound_id": 3457569, "pref_name": "N'[5-(4-CHLOROPHENYL)-3-PHENYL-1,3-THIAZOL-2(3H)-YLIDENE]-2-(3-METHYL-5-OXO-4-[(PYRIDIN-4-YLMETHYLENE)AMINO]-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)ACETOHYDRAZIDE", "inchikey": "IAXOQHDCURAIBP-YWJLZIEFSA-N", "inchi": "InChI=1S/C26H21ClN8O2S/c1-18-32-34(26(37)35(18)29-15-19-11-13-28-14-12-19)17-24(36)30-31-25-33(22-5-3-2-4-6-22)16-23(38-25)20-7-9-21(27)10-8-20/h2-16H,17H2,1H3,(H,30,36)/b29-15+,31-25-", "smiles": "CC1=NN(CC(=O)N\\N=C\\2/SC(=CN2c3ccccc3)c4ccc(Cl)cc4)C(=O)N1\\N=C\\c5ccncc5"}, {"compound_id": 3212183, "pref_name": "N1-BUTYL-8-HYDROXY-N6-PHENYLNAPHTHALENE-1,6-DISULPHONAMIDE", "inchikey": "CPJZPQGYJGXNTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O5S2/c1-2-3-12-21-29(26,27)19-11-7-8-15-13-17(14-18(23)20(15)19)28(24,25)22-16-9-5-4-6-10-16/h4-11,13-14,21-23H,2-3,12H2,1H3", "smiles": "CCCCNS(=O)(=O)c1cccc2c1c(O)cc(c2)S(=O)(=O)Nc1ccccc1"}, {"compound_id": 3202139, "pref_name": "1-(2,6-DICHLOROBENZOYL)-2-PHENYL-1H-IMIDAZOLE", "inchikey": "JGUXXFPMOABQHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl2N2O/c17-12-7-4-8-13(18)14(12)16(21)20-10-9-19-15(20)11-5-2-1-3-6-11/h1-10H", "smiles": "Clc1cccc(Cl)c1C(=O)n1ccnc1c1ccccc1"}, {"compound_id": 2127334, "pref_name": "METARAMINOL", "inchikey": "WXFIGDLSSYIKKV-RCOVLWMOSA-N", "inchi": "InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1", "smiles": "C[C@H](N)[C@H](O)c1cccc(O)c1"}, {"compound_id": 3457064, "pref_name": "6-(METHYLSULFONYL)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "VFTUMJPKAGYWII-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO5S2/c1-14(9,10)7-5-3-4-6(8-7)13-15(2,11)12/h3-5H,1-2H3", "smiles": "CS(=O)(=O)Oc1cccc(n1)S(=O)(=O)C"}, {"compound_id": 3218634, "pref_name": "IOSERIC ACID", "inchikey": "NPCYYZYVQAQDBM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16I3N3O7/c1-19-13(24)5(3-22)20-14(25)7-9(16)8(15(26)27)11(18)12(10(7)17)21-6(23)4-28-2/h5,22H,3-4H2,1-2H3,(H,19,24)(H,20,25)(H,21,23)(H,26,27)", "smiles": "O=C(O)C1=C(I)C(NC(=O)COC)=C(I)C(C(=O)NC(C(=O)NC)CO)=C1I"}, {"compound_id": 3223045, "pref_name": "2-PHENYLPHENOL", "inchikey": "LLEMOWNGBBNAJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H", "smiles": "OC1=CC=CC=C1C1=CC=CC=C1"}, {"compound_id": 3243585, "pref_name": "LASALOCID SODIUM", "inchikey": "RDHDUYAKDYQPEW-HWLWSTNVSA-M", "inchi": "InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+;/m1./s1", "smiles": "CCC(C1OC(CC)(CC1C)C2CCC(O)(CC)C(C)O2)C(=O)C(C)C(O)C(C)CCc3ccc(C)c(O)c3C(=O)O[Na]"}, {"compound_id": 3215302, "pref_name": "1,2,4,6,7-PENTACHLORODIBENZO-P-DIOXIN", "inchikey": "SEKDDGLKEYEVQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-1-2-7-11(8(4)16)19-10-6(15)3-5(14)9(17)12(10)18-7/h1-3H", "smiles": "ClC1=CC=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3OC2=C1Cl"}, {"compound_id": 3449367, "pref_name": "3-METHYL-6-PHENYLPYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "RLKVPHBRWIKACJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3S2/c1-7-9-10(15-14-7)13-11(17-12(9)16)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15)", "smiles": "Cc1n[nH]c2N=C(SC(=S)c12)c3ccccc3"}, {"compound_id": 3448455, "pref_name": "PROPYL ETHYL(METHYL(3-METHYL-4-NITROPHENOXY)PHOSPHOROTHIOYL)CARBAMATE", "inchikey": "GHUBZDBUBAPGRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N2O5PS/c1-5-9-20-14(17)15(6-2)22(4,23)21-12-7-8-13(16(18)19)11(3)10-12/h7-8,10H,5-6,9H2,1-4H3", "smiles": "CCCOC(=O)N(CC)P(=S)(C)Oc1ccc(c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3456933, "pref_name": "FLUCYTHRINATE", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3", "smiles": "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3"}, {"compound_id": 3249604, "pref_name": "5-HYDROXYDICAMBA", "inchikey": "XYHBJALHMANCCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O4/c1-14-7-3(9)2-4(11)6(10)5(7)8(12)13/h2,11H,1H3,(H,12,13)", "smiles": "COC1=C(C=C(C(=C1C(=O)O)Cl)O)Cl"}, {"compound_id": 3211115, "pref_name": "BARIUM 2-[(2-HYDROXY-3,6-DISULPHONATO-1-NAPHTHYL)AZO]BENZOATE (3:2)", "inchikey": "HOPADBIWZQWJPG-UHFFFAOYSA-H", "inchi": "InChI=1/2C17H12N2O9S2.3Ba/c2*20-16-14(30(26,27)28)8-9-7-10(29(23,24)25)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21)22;;;/h2*1-8,20H,(H,21,22)(H,23,24,25)(H,26,27,28);;;/q;;3*+2/p-6", "smiles": "[Ba].[Ba].[Ba].[O-]C(=O)c3ccccc3N=Nc1c2ccc(cc2cc(c1O)S([O-])(=O)=O)S([O-])(=O)=O.[O-]C(=O)c3ccccc3N=Nc1c2ccc(cc2cc(c1O)S([O-])(=O)=O)S([O-])(=O)=O"}, {"compound_id": 3435385, "pref_name": "2-(3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPOXY)PHENYL METHYLCARBAMATE", "inchikey": "NPWZTVWKWZHDCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3NO4/c1-22-17(23)26-16-6-3-2-5-15(16)25-12-4-11-24-14-9-7-13(8-10-14)18(19,20)21/h2-3,5-10H,4,11-12H2,1H3,(H,22,23)", "smiles": "CNC(=O)Oc1ccccc1OCCCOc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3202492, "pref_name": "(5\u00df)-3\u00df,14-DIHYDROXYCARDANOLIDE", "inchikey": "CIQHGVTXALCNSM-ROIXOECXSA-N", "inchi": "InChI=1/C23H36O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h14-19,24,26H,3-13H2,1-2H3", "smiles": "O=C1OCC(C1)C2CCC3(O)C4CCC5CC(O)CCC5(C)C4CCC23C"}, {"compound_id": 3240500, "pref_name": "10-HYDROXY-1-(2-HYDROXY-3,4-DIMETHOXY-6-METHYLPHENYL)DECAN-1-ONE", "inchikey": "WBYOLDFLFONXGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O5/c1-14-13-16(23-2)19(24-3)18(22)17(14)15(21)11-9-7-5-4-6-8-10-12-20/h13,20,22H,4-12H2,1-3H3", "smiles": "Cc1cc(c(c(c1C(=O)CCCCCCCCCO)O)OC)OC"}, {"compound_id": 3440321, "pref_name": "2-CHLORO-N-(PIPERIDIN-1-YL)BENZAMIDE", "inchikey": "RASUZWIHSCYJID-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClN2O/c13-11-7-3-2-6-10(11)12(16)14-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-9H2,(H,14,16)", "smiles": "Clc1ccccc1C(=O)NN2CCCCC2"}, {"compound_id": 3455244, "pref_name": "4-ETHOXY-3-MESITYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "IHZJJASANOHYDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O3/c1-5-21-17-16(15-13(3)10-12(2)11-14(15)4)18(20)22-19(17)8-6-7-9-19/h10-11H,5-9H2,1-4H3", "smiles": "CCOC1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C"}, {"compound_id": 3256698, "pref_name": "BENZENE, 1,4-DIETHOXY-", "inchikey": "VWGNFIQXBYRDCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-11-9-5-7-10(8-6-9)12-4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCOc1ccc(OCC)cc1"}, {"compound_id": 3432241, "pref_name": "SID24810688 ", "inchikey": "BPFADLIZCSFOBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O2/c23-19(16-10-4-1-5-11-16)21-22(18-14-8-3-9-15-18)20(24)17-12-6-2-7-13-17/h1-15H,(H,21,23)", "smiles": "O=C(NN(C(=O)c1ccccc1)c2ccccc2)c3ccccc3"}, {"compound_id": 3213539, "pref_name": "2,2,4-TRIMETHYLHEXANE", "inchikey": "AFTPEBDOGXRMNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3", "smiles": "CCC(C)CC(C)(C)C"}, {"compound_id": 3448831, "pref_name": "(2R,3S,3AS,5S,9BR)-2-ETHYL-3-(2-FLUOROBENZYLOXY)-5-METHYL-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "RHTIDVCVFXTAOZ-ZKOLMHPNSA-N", "inchi": "InChI=1S/C21H23FO3/c1-3-18-20(23-12-14-8-4-7-11-17(14)22)21-19(25-18)16-10-6-5-9-15(16)13(2)24-21/h4-11,13,18-21H,3,12H2,1-2H3/t13-,18+,19+,20-,21-/m0/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](O[C@@H](C)c3ccccc23)[C@H]1OCc4ccccc4F"}, {"compound_id": 3227168, "pref_name": "N,N-BIS(2-HYDROXYPROPYL)BENZAMIDE", "inchikey": "ASHCIVHUDUZMEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO3/c1-10(15)8-14(9-11(2)16)13(17)12-6-4-3-5-7-12/h3-7,10-11,15-16H,8-9H2,1-2H3", "smiles": "CC(O)CN(CC(C)O)C(=O)c1ccccc1"}, {"compound_id": 3457470, "pref_name": "1-(2-PHENETHYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "PCRIYRHCEQTNMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29N9O2S/c1-37-12-14-38(15-13-37)25-17-23-22(16-24(25)34-28(39)31-11-9-20-6-3-2-4-7-20)27(33-19-32-23)41-29-36-35-26(40-29)21-8-5-10-30-18-21/h2-8,10,16-19H,9,11-15H2,1H3,(H2,31,34,39)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=O)NCCc6ccccc6"}, {"compound_id": 3445522, "pref_name": "2-(P-BROMOBENZYL)-5-METHYLBENZIMIDAZOLE", "inchikey": "KIKSNMMOIQDNBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13BrN2/c1-10-2-7-13-14(8-10)18-15(17-13)9-11-3-5-12(16)6-4-11/h2-8H,9H2,1H3,(H,17,18)", "smiles": "Cc1ccc2[nH]c(Cc3ccc(Br)cc3)nc2c1"}, {"compound_id": 3219779, "pref_name": "SODIUM 2-[(2-ETHYLHEXYL)OXY]-1-[[(2-ETHYLHEXYL)OXY]METHYL]ETHYL SULPHATE", "inchikey": "FFCPFRIFLJGEEQ-UHFFFAOYSA-M", "inchi": "InChI=1/C19H40O6S.Na/c1-5-9-11-17(7-3)13-23-15-19(25-26(20,21)22)16-24-14-18(8-4)12-10-6-2;/h17-19H,5-16H2,1-4H3,(H,20,21,22);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OC(COCC(CC)CCCC)COCC(CC)CCCC"}, {"compound_id": 3228359, "pref_name": "BUTYRIC ACID, 4-(PYRROLIDIN-1-YL)-, METHYL ESTER", "inchikey": "YUWSENDKBFKEMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2/c1-12-9(11)5-4-8-10-6-2-3-7-10/h2-8H2,1H3", "smiles": "COC(=O)CCCN1CCCC1"}, {"compound_id": 3245064, "pref_name": "N-[2-[(2,6-DIBROMO-4-NITROPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]ACETAMIDE", "inchikey": "IXGHTHFLINQRFX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H19Br2N5O3/c1-4-24(5-2)12-6-7-16(17(10-12)21-11(3)26)22-23-18-14(19)8-13(25(27)28)9-15(18)20/h6-10H,4-5H2,1-3H3,(H,21,26)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=C(Br)C=C(C=C2Br)[N+](=O)[O-])N(CC)CC)C"}, {"compound_id": 3254649, "pref_name": "3-HEPTYL ACETATE", "inchikey": "QICIMADZMWGDTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3", "smiles": "CCCCC(CC)OC(=O)C"}, {"compound_id": 3436918, "pref_name": "N-(CARBAMOYLAMINO)-2-[2-(PYRIDIN-3-YL)PHENYL]ACETAMIDE", "inchikey": "QTZXPHDBPPPFRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O2/c15-14(20)18-17-13(19)8-10-4-1-2-6-12(10)11-5-3-7-16-9-11/h1-7,9H,8H2,(H,17,19)(H3,15,18,20)", "smiles": "NC(=O)NNC(=O)Cc1ccccc1c2cccnc2"}, {"compound_id": 3253030, "pref_name": "1-DECANAMINE, N-2-PROPENYL-", "inchikey": "USGYNNGHZHARJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H27N/c1-3-5-6-7-8-9-10-11-13-14-12-4-2/h4,14H,2-3,5-13H2,1H3", "smiles": "CCCCCCCCCCNCC=C"}, {"compound_id": 3193298, "pref_name": "METHYL (2R)-OXOLANE-2-CARBOXYLATE", "inchikey": "IXHZGHPQQTXOKV-RXMQYKEDSA-N", "inchi": "InChI=1S/C6H10O3/c1-8-6(7)5-3-2-4-9-5/h5H,2-4H2,1H3/t5-/m1/s1", "smiles": "COC(=O)[C@H]1CCCO1"}, {"compound_id": 3435951, "pref_name": "N-(4-METHYLPHENYL)-N'-4-(PHENYL-1,3-THIAZOL-2-YL)-1,3,4-THIADIAZOLE-2,5-DIAMINE", "inchikey": "KQXPADNZBJHRPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5S2/c1-12-7-9-14(10-8-12)19-17-22-23-18(25-17)21-16-20-15(11-24-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,22)(H,20,21,23)", "smiles": "Cc1ccc(Nc2nnc(Nc3nc(cs3)c4ccccc4)s2)cc1"}, {"compound_id": 3208333, "pref_name": "3,3-DICHLORODIHYDRO-5-OCTYLFURAN-2(3H)-ONE", "inchikey": "QDKANTPXWBDDQU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20Cl2O2/c1-2-3-4-5-6-7-8-10-9-12(13,14)11(15)16-10/h10H,2-9H2,1H3", "smiles": "O=C1OC(CCCCCCCC)CC1(Cl)Cl"}, {"compound_id": 3261975, "pref_name": "FLUNIXIN", "inchikey": "NOOCSNJCXJYGPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)", "smiles": "Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F"}, {"compound_id": 3431922, "pref_name": "SID17504681 ", "inchikey": "STPWTFLJRZKJFV-FPYGCLRLSA-N", "inchi": "InChI=1S/C15H10N4O4/c20-18(21)11-4-1-10(2-5-11)3-8-15-16-13-7-6-12(19(22)23)9-14(13)17-15/h1-9H,(H,16,17)/b8-3+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\c2nc3cc(ccc3[nH]2)[N+](=O)[O-])cc1"}, {"compound_id": 3231791, "pref_name": "BENZOIC ACID, 4-BUTYL-, 4-CYANOPHENYL ESTER", "inchikey": "XQRFASOUJIKXRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h5-12H,2-4H2,1H3", "smiles": "CCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N"}, {"compound_id": 3208329, "pref_name": "4-[1-[4-(TERT-BUTYL)PHENOXY]ETHYL]-5-NITROVERATROLE", "inchikey": "BTWLKKFTPCBOEM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H25NO5/c1-13(26-15-9-7-14(8-10-15)20(2,3)4)16-11-18(24-5)19(25-6)12-17(16)21(22)23/h7-13H,1-6H3", "smiles": "O=[N+]([O-])C1=CC(OC)=C(OC)C=C1C(OC2=CC=C(C=C2)C(C)(C)C)C"}, {"compound_id": 3432193, "pref_name": "N-(2-CHLOROPHENYL)BENZAMIDE ", "inchikey": "QXZRWUSAQSKAGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNO/c14-11-8-4-5-9-12(11)15-13(16)10-6-2-1-3-7-10/h1-9H,(H,15,16)", "smiles": "Clc1ccccc1NC(=O)c2ccccc2"}, {"compound_id": 3260965, "pref_name": "N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-[(2-CYANOETHYL)-2-PROPENYLAMINO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "WUAQCCUTLFMZFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20BrN7O6/c1-4-7-27(8-5-6-23)18-11-16(24-13(2)30)17(12-20(18)35-3)25-26-21-15(22)9-14(28(31)32)10-19(21)29(33)34/h4,9-12H,1,5,7-8H2,2-3H3,(H,24,30)/b26-25+", "smiles": "COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CCC#N)CC=C"}, {"compound_id": 3200469, "pref_name": "N-HEX-5-ENYLDODECANEDIAMIDE", "inchikey": "KCJCDNRXZVJGMM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34N2O2/c1-2-3-4-13-16-20-18(22)15-12-10-8-6-5-7-9-11-14-17(19)21/h2H,1,3-16H2,(H2,19,21)(H,20,22)", "smiles": "O=C(N)CCCCCCCCCCC(=O)NCCCCC=C"}, {"compound_id": 3457669, "pref_name": "2-(BENZOTHIAZOL-2-YL)-1-(2,6-DIPHENYLPIPERIDIN-4-YLIDENE)HYDRAZINE", "inchikey": "MAXFWVVCPMQXMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4S/c1-3-9-17(10-4-1)21-15-19(16-22(25-21)18-11-5-2-6-12-18)27-28-24-26-20-13-7-8-14-23(20)29-24/h1-14,21-22,25H,15-16H2,(H,26,28)", "smiles": "C1C(NC(CC1=NNc2nc3ccccc3s2)c4ccccc4)c5ccccc5"}, {"compound_id": 3237090, "pref_name": "GUANINE, 3-HYDROXY-9-METHYL-", "inchikey": "YMTGEOSREYBIRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5O2/c1-10-2-8-3-4(12)9-6(7)11(13)5(3)10/h2,13H,1H3,(H2,7,9,12)", "smiles": "Cn1cnc2c1n(O)c(N)nc2=O"}, {"compound_id": 3427182, "pref_name": "5-(4-{3-[4-(4-FLUORO-PHENOXY)-2-PROPYL-PHENOXY]-PROPOXY}-PHENYL)-THIAZOLIDINE-2,4-DIONE ", "inchikey": "RKCQYASPVGXAQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26FNO5S/c1-2-4-19-17-23(34-22-11-7-20(28)8-12-22)13-14-24(19)33-16-3-15-32-21-9-5-18(6-10-21)25-26(30)29-27(31)35-25/h5-14,17,25H,2-4,15-16H2,1H3,(H,29,30,31)", "smiles": "CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 3209379, "pref_name": "ACETAMIDE, N-[3-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]-", "inchikey": "BPAFLIGSSPTQHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O3/c1-10(17)13-11-3-2-4-12(9-11)14(5-7-15)6-8-16/h2-4,9,15-16H,5-8H2,1H3,(H,13,17)", "smiles": "CC(=O)Nc1cc(ccc1)N(CCO)CCO"}, {"compound_id": 3244711, "pref_name": "(3-CHLOROPHENYL)HYDRAZINE", "inchikey": "GFPJLZASIVURDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2", "smiles": "NNc1cccc(Cl)c1"}, {"compound_id": 3227421, "pref_name": "BUTYRYL-COENZYME A", "inchikey": "CRFNGMNYKDXRTN-CITAKDKDSA-N", "inchi": "InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1", "smiles": "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCC"}, {"compound_id": 3427020, "pref_name": "EPICATECHIN GALLATE", "inchikey": "LSHVYAFMTMFKBA-TZIWHRDSSA-N", "inchi": "InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1", "smiles": "Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4"}, {"compound_id": 3428221, "pref_name": "2-BENZYLOXY-2-AZA-SPIRO[4.4]NONANE-1,3-DIONE ", "inchikey": "XJFNAMINKUYFCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO3/c17-13-10-15(8-4-5-9-15)14(18)16(13)19-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2", "smiles": "O=C1CC2(CCCC2)C(=O)N1OCc3ccccc3"}, {"compound_id": 3453696, "pref_name": "METHYL 3-METHOXY-2-(2-((1-METHYL-3-(4-(2,2,2-TRIFLUOROETHOXY)PHENYL)-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "IZZWASIGJMUGSP-XSFVSMFZSA-N", "inchi": "InChI=1S/C24H23F3N2O5/c1-29-22(12-21(28-29)16-8-10-18(11-9-16)34-15-24(25,26)27)33-13-17-6-4-5-7-19(17)20(14-31-2)23(30)32-3/h4-12,14H,13,15H2,1-3H3/b20-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(OCC(F)(F)F)cc3"}, {"compound_id": 3439509, "pref_name": "3-(2,4-DIMETHOXYPHENYL)-1-(NAPHTHALEN-1-YL)PROP-2-EN-1-ONE", "inchikey": "MBAKPMISCHMUKB-ACCUITESSA-N", "inchi": "InChI=1S/C21H18O3/c1-23-17-12-10-16(21(14-17)24-2)11-13-20(22)19-9-5-7-15-6-3-4-8-18(15)19/h3-14H,1-2H3/b13-11+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccc3ccccc23)c(OC)c1"}, {"compound_id": 3236845, "pref_name": "1,5-HEPTADIENE, 2,6-DIMETHYL-", "inchikey": "DONSTYDPUORSDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16/c1-8(2)6-5-7-9(3)4/h7H,1,5-6H2,2-4H3", "smiles": "CC(C)=CCCC(C)=C"}, {"compound_id": 3251528, "pref_name": "FAME", "inchikey": "WJKUFUPQAVSRMC-HJWJTTGWSA-N", "inchi": "InChI=1S/C22H32N4O7S/c1-13(24-20(30)15(23)12-14-6-4-3-5-7-14)19(29)25-16(10-11-34-2)21(31)26-17(22(32)33)8-9-18(27)28/h3-7,13,15-17H,8-12,23H2,1-2H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33)/t13-,15-,16-,17-/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O"}, {"compound_id": 3438094, "pref_name": "1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-4-(4-HYDROXYBENZOYL)-1H-PYRAZOL-3(2H)-ONE", "inchikey": "FMGQPLOCNHWRKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14Cl2N2O4/c23-14-3-7-16(8-4-14)25-21(29)19(20(28)13-1-11-18(27)12-2-13)22(30)26(25)17-9-5-15(24)6-10-17/h1-12,27,29H", "smiles": "OC1=C(C(=O)c2ccc(O)cc2)C(=O)N(N1c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3215880, "pref_name": "ANISURON", "inchikey": "RGKLVVDHWRAWRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O3/c1-20(2)17(23)21(12-6-9-14(18)15(19)10-12)16(22)11-4-7-13(24-3)8-5-11/h4-10H,1-3H3", "smiles": "COc1ccc(cc1)C(=O)N(C(=O)N(C)C)c2ccc(Cl)c(Cl)c2"}, {"compound_id": 2324959, "pref_name": "ZATOLMILAST", "inchikey": "LTSUMTMGJHPGFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)", "smiles": "O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1"}, {"compound_id": 3443015, "pref_name": "METHYL 4'-((1H-BENZO[D]IMIDAZOL-1-YL)METHYL)BIPHENYL-2-CARBOXYLATE", "inchikey": "YKAJCIQVKOENDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O2/c1-26-22(25)19-7-3-2-6-18(19)17-12-10-16(11-13-17)14-24-15-23-20-8-4-5-9-21(20)24/h2-13,15H,14H2,1H3", "smiles": "COC(=O)c1ccccc1c2ccc(Cn3cnc4ccccc34)cc2"}, {"compound_id": 3200792, "pref_name": "5-[[4-[(2-CHLOROPHENYL)[4-[(3,5-DICARBOXYPHENYL)AMINO]PHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE]AMINO]ISOPHTHALIC ACID MONOHYDROCHLORIDE", "inchikey": "KXFMNVQVDOVUBX-RWGHWWAASA-N", "inchi": "InChI=1/C35H23ClN2O8.ClH/c36-30-4-2-1-3-29(30)31(19-5-9-25(10-6-19)37-27-15-21(32(39)40)13-22(16-27)33(41)42)20-7-11-26(12-8-20)38-28-17-23(34(43)44)14-24(18-28)35(45)46;/h1-18,37H,(H,39,40)(H,41,42)(H,43,44)(H,45,46);1H", "smiles": "Cl.O=C(O)C1=CC(N=C2C=CC(C=C2)=C(C3=CC=C(C=C3)NC=4C=C(C=C(C4)C(=O)O)C(=O)O)C=5C=CC=CC5Cl)=CC(=C1)C(=O)O"}, {"compound_id": 3457495, "pref_name": "4-CINNAMYL-5-METHOXYBENZENE-1,3-DIOL", "inchikey": "AKIMZFQYRCYHEW-VMPITWQZSA-N", "inchi": "InChI=1S/C16H16O3/c1-19-16-11-13(17)10-15(18)14(16)9-5-8-12-6-3-2-4-7-12/h2-8,10-11,17-18H,9H2,1H3/b8-5+", "smiles": "COc1cc(O)cc(O)c1C\\C=C\\c2ccccc2"}, {"compound_id": 3220829, "pref_name": "DISODIUM 8-[[4'-[(4-ETHOXYPHENYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-7-HYDROXYNAPHTHALENE-1,3-DISULPHONATE", "inchikey": "SLZCDQVDTBWJND-UHFFFAOYSA-L", "inchi": "InChI=1/C32H28N4O8S2.2Na/c1-4-44-25-10-8-24(9-11-25)33-34-27-12-5-21(15-19(27)2)22-6-13-28(20(3)16-22)35-36-32-29(37)14-7-23-17-26(45(38,39)40)18-30(31(23)32)46(41,42)43;;/h5-18,37H,4H2,1-3H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(O)C(N=NC3=CC=C(C=C3C)C=4C=CC(N=NC5=CC=C(OCC)C=C5)=C(C4)C)=C2C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3245608, "pref_name": "ALLYL BUTYRATE", "inchikey": "RMZIOVJHUJAAEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3", "smiles": "CCCC(=O)OCC=C"}, {"compound_id": 3222254, "pref_name": "DIMETHYL CHLOROMALONATE", "inchikey": "LNBQBURECUEBKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3", "smiles": "COC(=O)C(Cl)C(=O)OC"}, {"compound_id": 3200294, "pref_name": "N,N-DIETHYLHEXADECYLAMINE", "inchikey": "AVOKRHSASDONRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(5-2)6-3/h4-20H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCN(CC)CC"}, {"compound_id": 3233622, "pref_name": "CYCLOPROPYLMETHANOL", "inchikey": "GUDMZGLFZNLYEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2", "smiles": "OCC1CC1"}, {"compound_id": 3216374, "pref_name": "2,3-DIHYDRO-1,3-DIOXO-1H-PERYLO[3,4-CD]PYRIDINE-8,9-DICARBOXYLIC ACID", "inchikey": "UDSOBQUPZDBBNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H11NO6/c26-21-13-5-1-9-11-3-7-15(23(28)29)20-16(24(30)31)8-4-12(18(11)20)10-2-6-14(22(27)25-21)19(13)17(9)10/h1-8H,(H,28,29)(H,30,31)(H,25,26,27)", "smiles": "OC(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C(O)=O)c1c26)c35)c(=O)[nH]c4=O"}, {"compound_id": 3197266, "pref_name": "(+/-)-1,2-DIPALMITIN", "inchikey": "JEJLGIQLPYYGEE-UHFFFAOYSA-N", "inchi": "InChI=1/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3199406, "pref_name": "R-(-)-CARVONE", "inchikey": "ULDHMXUKGWMISQ-SECBINFHSA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1", "smiles": "CC(=C)[C@@H]1CC=C(C)C(=O)C1"}, {"compound_id": 3454521, "pref_name": "N-(4-METHYLPHENYL)-2-(4-METHYLPHENYLAMINO)-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "WCWYPSYYUXYRJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O3S/c1-15-5-9-17(10-6-15)23-19-13-22(3,4)14-20(25)21(19)28(26,27)24-18-11-7-16(2)8-12-18/h5-12,23-24H,13-14H2,1-4H3", "smiles": "Cc1ccc(NC2=C(C(=O)CC(C)(C)C2)S(=O)(=O)Nc3ccc(C)cc3)cc1"}, {"compound_id": 3193832, "pref_name": "4-CHLORONONAN-5-ONE", "inchikey": "CFVIJVUBUBDCKO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17ClO/c1-3-5-7-9(11)8(10)6-4-2/h8H,3-7H2,1-2H3", "smiles": "O=C(CCCC)C(Cl)CCC"}, {"compound_id": 3223003, "pref_name": "ASEANOSTATIN P1", "inchikey": "YYVJAABUJYRQJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)", "smiles": "CC(C)CCCCCCCCCCC(=O)O"}, {"compound_id": 3203091, "pref_name": "DIETHYLENE GLYCOL", "inchikey": "MTHSVFCYNBDYFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2", "smiles": "OCCOCCO"}, {"compound_id": 3224873, "pref_name": "3,6,9-TRIOXAPENTACOSAN-1-OL", "inchikey": "FSVRFCBLVIJHQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24-19-21-26-22-20-25-18-16-23/h23H,2-22H2,1H3", "smiles": "OCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3247164, "pref_name": "2-[(2-ISOCYANATOCYCLOHEXYL)METHYL]-P-TOLYL ISOCYANATE", "inchikey": "CXFJDACSYSPPFS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18N2O2/c1-12-6-7-16(18-11-20)14(8-12)9-13-4-2-3-5-15(13)17-10-19/h6-8,13,15H,2-5,9H2,1H3", "smiles": "O=C=NC1=CC=C(C=C1CC2CCCCC2N=C=O)C"}, {"compound_id": 3443023, "pref_name": "(E)-N'-(2-FLUOROBENZYLIDENE)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "WZHIQEKZRDZFOQ-WSDLNYQXSA-N", "inchi": "InChI=1S/C20H15FN6OS/c21-17-10-4-2-7-15(17)12-22-23-19(28)13-29-20-24-25-26-27(20)18-11-5-8-14-6-1-3-9-16(14)18/h1-12H,13H2,(H,23,28)/b22-12+", "smiles": "Fc1ccccc1\\C=N\\NC(=O)CSc2nnnn2c3cccc4ccccc34"}, {"compound_id": 3255949, "pref_name": "N-(2-((2-AMINOETHYL)AMINO)ETHYL)HEXADECAN-1-AMIDE", "inchikey": "HTJWGYOCILDNSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)23-19-18-22-17-16-21/h22H,2-19,21H2,1H3,(H,23,24)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCNCCN"}, {"compound_id": 3198672, "pref_name": "1,6-DIMETHYLNAPHTHALENESULPHONIC ACID, SODIUM SALT - FORMALDEHYDE, COPOLYMER", "inchikey": "NZJZESFWUYOSTM-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H12O3S.CH2O.Na/c1-8-6-10-4-3-5-12(16(13,14)15)11(10)7-9(8)2;1-2;/h3-7H,1-2H3,(H,13,14,15);1H2;/q;;+1/p-1", "smiles": "[Na+].C=O.CC1=CC2=C(C=C1C)C(=CC=C2)S([O-])(=O)=O"}, {"compound_id": 3458928, "pref_name": "2-AMINO-6-(P-TOLYLTHIO)-4-(2'-(P-TOLYLTHIO)QUINOLIN-3'-YL)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "KNOUJINOOBPFNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H21N5S2/c1-18-7-11-21(12-8-18)36-29-23(15-20-5-3-4-6-26(20)34-29)27-24(16-31)28(33)35-30(25(27)17-32)37-22-13-9-19(2)10-14-22/h3-15H,1-2H3,(H2,33,35)", "smiles": "Cc1ccc(Sc2nc3ccccc3cc2c4c(C#N)c(N)nc(Sc5ccc(C)cc5)c4C#N)cc1"}, {"compound_id": 3205311, "pref_name": "ETHYL 2,3-DIMETHYL-3-BUTENOATE", "inchikey": "SXPQDNXOZYVMPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-5-10-8(9)7(4)6(2)3/h7H,2,5H2,1,3-4H3", "smiles": "O=C(OCC)C(C(=C)C)C"}, {"compound_id": 3444329, "pref_name": "4-((1R,4AS,10AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)TETRAHYDRO-2H-PYRAN", "inchikey": "GZLIFHXSXJPDEH-RBZQAINGSA-N", "inchi": "InChI=1S/C24H36O/c1-17(2)18-6-8-21-19(16-18)7-9-22-23(3,12-5-13-24(21,22)4)20-10-14-25-15-11-20/h6,8,16-17,20,22H,5,7,9-15H2,1-4H3/t22-,23+,24+/m0/s1", "smiles": "CC(C)c1ccc2c(CC[C@H]3[C@](C)(CCC[C@]23C)C4CCOCC4)c1"}, {"compound_id": 3429317, "pref_name": "ACIBENZOLAR-S-METHYL", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3", "smiles": "CSC(=O)c1cccc2nnsc12"}, {"compound_id": 3445078, "pref_name": "TERTIARYBUTYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "BUNKNZMPINHMAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN2O4S/c1-12-17(21(27)29-6)19(18(13(2)25-12)22(28)30-23(3,4)5)16-11-31-20(26-16)14-7-9-15(24)10-8-14/h7-11,19,25H,1-6H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C)C"}, {"compound_id": 3260480, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2-(2-HYDROXYETHYL)-", "inchikey": "MWFLUYFYHANMCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-4,12H,5-6H2", "smiles": "OCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3445065, "pref_name": "DITERTIARYBUTYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "IEWSPYHENGYONE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31ClN2O4S/c1-14-19(23(30)32-25(3,4)5)21(20(15(2)28-14)24(31)33-26(6,7)8)18-13-34-22(29-18)16-9-11-17(27)12-10-16/h9-13,21,28H,1-8H3", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)OC(C)(C)C)c2csc(n2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C"}, {"compound_id": 3448556, "pref_name": "6-BROMO-7-ISOPROPYL-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "MAJOWZSHDXILGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrN2O2/c1-7(2)9-10(15)11-12(14(19)13(9)18)17-6-4-3-5-8(17)16-11/h3-7H,1-2H3", "smiles": "CC(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3231728, "pref_name": "TRISODIUM 5-[[4-[(4-ACETAMIDOPHENYL)AZO]-6-SULPHONATONAPHTHYL]AZO]-8-[(2-HYDROXY-6-SULPHONATONAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "CKFCGVDZRCTWEF-UHFFFAOYSA-K", "inchi": "InChI=1/C38H27N7O11S3.3Na/c1-21(46)39-23-3-5-24(6-4-23)40-41-35-15-13-33(29-11-8-26(19-31(29)35)58(51,52)53)42-43-34-14-16-36(32-20-27(59(54,55)56)9-12-30(32)34)44-45-38-28-10-7-25(57(48,49)50)18-22(28)2-17-37(38)47;;;/h2-20,47H,1H3,(H,39,46)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N=NC4=C(O)C=CC5=CC(=CC=C54)S(=O)(=O)[O-])C=6C=C(C=CC36)S(=O)(=O)[O-])C=7C=CC(=CC27)S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3256886, "pref_name": "DIMETHYL NONANEDIOATE", "inchikey": "DRUKNYVQGHETPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3", "smiles": "COC(=O)CCCCCCCC(=O)OC"}, {"compound_id": 3256366, "pref_name": "4-NITRO-2,3,5-TRIMETHYLPYRIDINE-N-OXIDE", "inchikey": "YMBLTOGTYNFTRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O3/c1-5-4-9(11)7(3)6(2)8(5)10(12)13/h4H,1-3H3", "smiles": "Cc1c[n+]([O-])c(C)c(C)c1[N+]([O-])=O"}, {"compound_id": 3451725, "pref_name": "PHENYL 6-METHYL-4-PHENYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "XYZPAYNCZDBDSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O2S/c1-12-15(17(21)22-14-10-6-3-7-11-14)16(20-18(23)19-12)13-8-4-2-5-9-13/h2-11,16H,1H3,(H2,19,20,23)", "smiles": "CC1=C(C(NC(=S)N1)c2ccccc2)C(=O)Oc3ccccc3"}, {"compound_id": 3243803, "pref_name": "7,8,9,10-TETRAHYDROBENZO[A]PYREN-7-YL HYDROGEN SULFATE", "inchikey": "HUTQGIULASXZMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O4S/c21-25(22,23)24-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11,18H,2,5-6H2,(H,21,22,23)", "smiles": "c1cc2ccc3cc4c(CCCC4OS(=O)(=O)O)c4ccc(c1)c2c34"}, {"compound_id": 3261613, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONOISOOCTYL ESTER", "inchikey": "FDNBQVCBHKEDOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O4/c1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-", "smiles": "CC(C)CCCCCOC(=O)/C=CC(=O)O"}, {"compound_id": 3454313, "pref_name": "8-CARBOXY-1-(METHYLTHIO)-3-OXOOCTAN-2-AMINIUM CHLORIDE", "inchikey": "YJRNMALTOOXKFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO3S.ClH/c1-15-7-8(11)9(12)5-3-2-4-6-10(13)14;/h8H,2-7,11H2,1H3,(H,13,14);1H", "smiles": "Cl.CSCC(N)C(=O)CCCCCC(=O)O"}, {"compound_id": 3205142, "pref_name": "(3R-TRANS)-DIHYDRO-2,5-DIOXOFURAN-3,4-DIYL DIACETATE", "inchikey": "XAKITKDHDMPGPW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8O7/c1-3(9)13-5-6(14-4(2)10)8(12)15-7(5)11/h5-6H,1-2H3", "smiles": "O=C(OC1C(=O)OC(=O)C1OC(=O)C)C"}, {"compound_id": 3248242, "pref_name": "4-NITROSOPHENYLHYDRAZINE", "inchikey": "KJWOKPNZBJOGLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O/c7-8-5-1-3-6(9-10)4-2-5/h1-4,8H,7H2", "smiles": "NNc1ccc(cc1)N=O"}, {"compound_id": 2126954, "pref_name": "IBODUTANT", "inchikey": "YQYSVMKCMIUCHY-WJOKGBTCSA-N", "inchi": "InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1", "smiles": "Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1"}, {"compound_id": 2128645, "pref_name": "VELPATASVIR", "inchikey": "FHCUMDQMBHQXKK-CDIODLITSA-N", "inchi": "InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1", "smiles": "COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)c[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1"}, {"compound_id": 3456420, "pref_name": "3-(4-CHLOROBENZYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "QNFVMYYFMFPTDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClF3OS/c11-8-3-1-7(2-4-8)5-16-6-9(15)10(12,13)14/h1-4H,5-6H2", "smiles": "FC(F)(F)C(=O)CSCc1ccc(Cl)cc1"}, {"compound_id": 3456942, "pref_name": "2-(6-(2-(METHOXY(3-METHYLISOXAZOL-5-YL)METHYL)PHENOXY)PYRIMIDIN-4-YLOXY)BENZONITRILE", "inchikey": "RCLSEJJLEHEOKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N4O4/c1-15-11-20(31-27-15)23(28-2)17-8-4-6-10-19(17)30-22-12-21(25-14-26-22)29-18-9-5-3-7-16(18)13-24/h3-12,14,23H,1-2H3", "smiles": "COC(c1onc(C)c1)c2ccccc2Oc3cc(Oc4ccccc4C#N)ncn3"}, {"compound_id": 3226653, "pref_name": "1-ISOPROPYL-N-METHYL-2-METHYLCYCLOHEPTANECARBOXAMIDE", "inchikey": "GAARKGMVKQICJE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25NO/c1-10(2)13(12(15)14-4)9-7-5-6-8-11(13)3/h10-11H,5-9H2,1-4H3,(H,14,15)", "smiles": "O=C(NC)C1(CCCCCC1C)C(C)C"}, {"compound_id": 3434476, "pref_name": "(E)-3-(1-(5-CHLORO-2-HYDROXY-4-NITROPHENYLAMINO)ETHYLIDENE)-6-METHYL-2H-PYRAN-2,4(3H)-DIONE", "inchikey": "OHFRTOSEYCNUHT-NTUHNPAUSA-N", "inchi": "InChI=1S/C14H11ClN2O6/c1-6-3-12(19)13(14(20)23-6)7(2)16-9-4-8(15)10(17(21)22)5-11(9)18/h3-5,16,18H,1-2H3/b13-7+", "smiles": "C\\C(=C\\1/C(=O)OC(=CC1=O)C)\\Nc2cc(Cl)c(cc2O)[N+](=O)[O-]"}, {"compound_id": 3256415, "pref_name": "PERFLUOROBUTANESULFONYL FLUORIDE", "inchikey": "LUYQYZLEHLTPBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F10O2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16", "smiles": "O=[S](C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(=O)F"}, {"compound_id": 3437221, "pref_name": "DIMETHYL 2,6-DIMETHYL-[4-(4-OXO-6-PHENYL-4HPYRAN-2-YL)-PHENYL]-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "YKLPWVUFMXZKHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25NO6/c1-16-24(27(31)33-3)26(25(17(2)29-16)28(32)34-4)20-12-10-19(11-13-20)23-15-21(30)14-22(35-23)18-8-6-5-7-9-18/h5-15,26,29H,1-4H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)C3=CC(=O)C=C(O3)c4ccccc4)C(=O)OC)C"}, {"compound_id": 3258372, "pref_name": "DIPLACONE", "inchikey": "XCYSQFHYFNWYFP-VIZOYTHASA-N", "inchi": "InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+", "smiles": "CC(=CCC/C(=C/CC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)O)/C)C"}, {"compound_id": 3223628, "pref_name": "SODIUM METHANESULPHINATE", "inchikey": "LYPGDCWPTHTUDO-UHFFFAOYSA-M", "inchi": "InChI=1S/CH4O2S/c1-4(2)3/h1H3,(H,2,3)", "smiles": "[Na+].CS(=O)[O-]"}, {"compound_id": 3225391, "pref_name": "(METHYLENEBIS(OXYMETHYLENEOXY))BIS(ETHYLBENZENE)", "inchikey": "VTBHDXAWHDYYGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O4/c1-3-16-9-5-7-11-18(16)22-14-20-13-21-15-23-19-12-8-6-10-17(19)4-2/h5-12H,3-4,13-15H2,1-2H3", "smiles": "CCC1=CC=CC=C1OCOCOCOC1=CC=CC=C1CC"}, {"compound_id": 3457368, "pref_name": "7-(4-CHLOROPHENYL)-5,6-DIPHENYLBENZO[H][1,2,4]TRIAZOLO[3,4-A][2,6]NAPTHYRIDIN-3(2H)-ONE", "inchikey": "QZCIHTXCSZPCOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H19ClN4O/c32-22-17-15-20(16-18-22)28-27-25(19-9-3-1-4-10-19)29(21-11-5-2-6-12-21)36-30(34-35-31(36)37)26(27)23-13-7-8-14-24(23)33-28/h1-18H,(H,35,37)", "smiles": "Clc1ccc(cc1)c2nc3ccccc3c4C5=NNC(=O)N5C(=C(c6ccccc6)c24)c7ccccc7"}, {"compound_id": 3216549, "pref_name": "1,2:5,6-DIEPOXYHEXANE", "inchikey": "HTJFSXYVAKSPNF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c1(5-3-7-5)2-6-4-8-6/h5-6H,1-4H2", "smiles": "O1CC1CCC2OC2"}, {"compound_id": 3204086, "pref_name": "TECLOZAN", "inchikey": "MSJLJWCAEPENBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3", "smiles": "CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl"}, {"compound_id": 3243365, "pref_name": "2,2-BIS(HYDROXYMETHYL)BUTYL LAURATE", "inchikey": "IULPAYQOTQCFSH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O4/c1-3-5-6-7-8-9-10-11-12-13-17(21)22-16-18(4-2,14-19)15-20/h19-20H,3-16H2,1-2H3", "smiles": "O=C(OCC(CO)(CO)CC)CCCCCCCCCCC"}, {"compound_id": 3210327, "pref_name": "4-CHLORO-2',5'-DIMETHYLBUTYROPHENONE", "inchikey": "RLXPXHOSBRQERJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO/c1-9-5-6-10(2)11(8-9)12(14)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3", "smiles": "Cc1cc(C(=O)CCCCl)c(C)cc1"}, {"compound_id": 3233149, "pref_name": "2-METHYLPHLOROGLUCINOL", "inchikey": "BPHYZRNTQNPLFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3", "smiles": "Cc1c(O)cc(O)cc1O"}, {"compound_id": 3244570, "pref_name": "2-(BENZOTHIAZOL-2-YL)-5-STYRYL-3-(1,2,3,4-TETRAHYDRO-1,4-DIOXOPHTHALAZIN-6-YL)-2H-TETRAZOLIUM CHLORIDE", "inchikey": "ULDSVIHYHMNVSI-JLHYYAGUSA-N", "inchi": "InChI=1S/C24H16N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14,25H,(H,28,29)/q+1/b13-10+", "smiles": "[Cl-].O=C1N=NC(=O)c2cc(ccc12)N3N=C(NN3c4[nH]c5ccccc5[s+]4)C=Cc6ccccc6"}, {"compound_id": 3427515, "pref_name": "2,5-BIS-AZIRIDIN-1-YL-3-ETHYL-6-METHYL-[1,4]BENZOQUINONE ", "inchikey": "QYLPIXCVCYEBTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O2/c1-3-9-11(15-6-7-15)12(16)8(2)10(13(9)17)14-4-5-14/h3-7H2,1-2H3", "smiles": "CCC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)C"}, {"compound_id": 3208363, "pref_name": "ETHYLDIMETHYLTETRADECYLAMMONIUM BROMIDE", "inchikey": "ZDAHQDGJYAANRH-UHFFFAOYSA-M", "inchi": "InChI=1/C18H40N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19(3,4)6-2;/h5-18H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].CCCCCCCCCCCCCC[N+](C)(C)CC"}, {"compound_id": 3230620, "pref_name": "CARBOXAZOLE", "inchikey": "ZGUYPJJFHYFLBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3/c1-9(2,3)6-5-7(11-14-6)10-8(12)13-4/h5H,1-4H3,(H,10,11,12)", "smiles": "COC(=O)NC1=NOC(=C1)C(C)(C)C"}, {"compound_id": 3196263, "pref_name": "CETRAXATE HYDROCHLORIDE", "inchikey": "USROQQUKEBHOFF-SKKCDYJJSA-N", "inchi": "InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-", "smiles": "Cl.NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)O)cc1"}, {"compound_id": 3445627, "pref_name": "7-(2-(ISOPROPYLAMINO)ETHOXY)-5-HYDROXY-2-PHENYL-4HCHROMEN-4-ONE", "inchikey": "YCEJUJDELCGUJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO4/c1-13(2)21-8-9-24-15-10-16(22)20-17(23)12-18(25-19(20)11-15)14-6-4-3-5-7-14/h3-7,10-13,21-22H,8-9H2,1-2H3", "smiles": "CC(C)NCCOc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3236690, "pref_name": "BETA-METHYLCROTONYLGLYCINE", "inchikey": "PFWQSHXPNKRLIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)", "smiles": "CC(=CC(=O)NCC(=O)O)C"}, {"compound_id": 3432760, "pref_name": "(13AS,14S)-2,3,6,7-TETRAMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-AMINE", "inchikey": "YKAACOIAAMSSCB-MHECFPHRSA-N", "inchi": "InChI=1S/C24H28N2O4/c1-27-19-8-13-14-9-20(28-2)22(30-4)11-16(14)23-17(15(13)10-21(19)29-3)12-26-7-5-6-18(26)24(23)25/h8-11,18,24H,5-7,12,25H2,1-4H3/t18-,24+/m0/s1", "smiles": "COc1cc2c3CN4CCC[C@H]4[C@@H](N)c3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 3245272, "pref_name": "3,4-DIFLUOROBENZONITRILE", "inchikey": "BTBFCBQZFMQBNT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H", "smiles": "N#CC1=CC=C(F)C(F)=C1"}, {"compound_id": 3243129, "pref_name": "1H,1H-PERFLUOROPENTYLAMINE", "inchikey": "SUNUNYBGDFIAME-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4F9N/c6-2(7,1-15)3(8,9)4(10,11)5(12,13)14/h1,15H2", "smiles": "NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3205183, "pref_name": "NITRILOTRIETHYLENE TRILAURATE", "inchikey": "VUHOWROGPLLHQS-UHFFFAOYSA-N", "inchi": "InChI=1/3C12H24O2.C6H9N/c3*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4-7(5-2)6-3/h3*2-11H2,1H3,(H,13,14);4-6H,1-3H2", "smiles": "CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.C=CN(C=C)C=C"}, {"compound_id": 3246275, "pref_name": "HEXANESULFONIC ACID", "inchikey": "FYAQQULBLMNGAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H,7,8,9)", "smiles": "CCCCCCS(=O)(=O)O"}, {"compound_id": 3223654, "pref_name": "METHYL 1-(CHLOROCARBONYL)-L-PROLINATE", "inchikey": "YUCJQEDFNSFKNN-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H10ClNO3/c1-12-6(10)5-3-2-4-9(5)7(8)11/h5H,2-4H2,1H3/t5-/m1/s1", "smiles": "COC(=O)C1CCCN1C(=O)Cl"}, {"compound_id": 3246906, "pref_name": "2,4,6-TRIMETHYLBENZALDEHYDE", "inchikey": "HIKRJHFHGKZKRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3", "smiles": "Cc1cc(C)c(C=O)c(C)c1"}, {"compound_id": 3240415, "pref_name": "1-(BROMOMETHYL)-4-(TRIFLUOROMETHYL)BENZENE", "inchikey": "IKSNDOVDVVPSMA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2", "smiles": "FC(F)(F)C1=CC=C(C=C1)CBr"}, {"compound_id": 3446541, "pref_name": "3-CHLORO-N-(3-ISOPROPOXY-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "GWTXGHOMSWFKSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClF6N4O5/c1-6(2)32-13-8(16(21,22)23)4-10(26(28)29)11(12(13)27(30)31)25-14-9(17)3-7(5-24-14)15(18,19)20/h3-6H,1-2H3,(H,24,25)", "smiles": "CC(C)Oc1c(c(Nc2ncc(cc2Cl)C(F)(F)F)c(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3245877, "pref_name": "4,4'-DIPYRIDYL DISULFIDE", "inchikey": "UHBAPGWWRFVTFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H", "smiles": "S(Sc1ccncc1)c1ccncc1"}, {"compound_id": 3454757, "pref_name": "(E)-METHYL 2-(2-((2-(3,5-DICHLOROPHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "FRDRSNCWJWHBJV-LDADJPATSA-N", "inchi": "InChI=1S/C23H18Cl2F3N3O4/c1-33-12-18(21(32)34-2)17-6-4-3-5-13(17)11-35-20-10-19(23(26,27)28)30-22(31-20)29-16-8-14(24)7-15(25)9-16/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b18-12+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3cc(Cl)cc(Cl)c3)n2)C(F)(F)F"}, {"compound_id": 3449263, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(3,4-DIMETHYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "UDFHQIJNSGGSLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F2NO/c1-10-6-7-12(8-11(10)2)15-9-21-17(20-15)16-13(18)4-3-5-14(16)19/h3-8,15H,9H2,1-2H3", "smiles": "Cc1ccc(cc1C)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3209030, "pref_name": "ETHYL (DIMETHOXYPHOSPHINOYL)ACETATE", "inchikey": "HUNISAHOCCASGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13O5P/c1-4-11-6(7)5-12(8,9-2)10-3/h4-5H2,1-3H3", "smiles": "CCOC(=O)CP(=O)(OC)OC"}, {"compound_id": 3200042, "pref_name": "1,3-DICHLORO-9-METHYL-6-(TRIFLUOROMETHYL)PHENANTHRENE", "inchikey": "BDHXSUNSZPJEMF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H9Cl2F3/c1-8-4-14-13(6-10(17)7-15(14)18)12-5-9(16(19,20)21)2-3-11(8)12/h2-7H,1H3", "smiles": "FC(F)(F)C1=CC=C2C(=C1)C=3C=C(Cl)C=C(Cl)C3C=C2C"}, {"compound_id": 3426840, "pref_name": "3,3-DIMETHYL-PENTANEDIOIC ACID MONO-((1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-HYDROXY-1-ISOPROPENYL-5A,5B,8,8,11A-PENTAMETHYL-ICOSAHYDRO-CYCLOPENTA[A]CHRYSEN-3A-YLMETHYL) ESTER ", "inchikey": "YTWVIRUHKBYUOQ-XONOOPINSA-N", "inchi": "InChI=1S/C37H60O5/c1-23(2)24-12-17-37(22-42-30(41)21-32(3,4)20-29(39)40)19-18-35(8)25(31(24)37)10-11-27-34(7)15-14-28(38)33(5,6)26(34)13-16-36(27,35)9/h24-28,31,38H,1,10-22H2,2-9H3,(H,39,40)/t24-,25+,26-,27+,28-,31+,34-,35+,36+,37+/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(COC(=O)CC(C)(C)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 3221089, "pref_name": "2-[(4-METHOXYPHENYL)METHYLENE]HEPTAN-1-AL", "inchikey": "ULNWJBBIVSQKGC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O2/c1-3-4-5-6-14(12-16)11-13-7-9-15(17-2)10-8-13/h7-12H,3-6H2,1-2H3", "smiles": "O=CC(=CC1=CC=C(OC)C=C1)CCCCC"}, {"compound_id": 3434895, "pref_name": "N-(DECANOYL)HEXAMETHYLENEIMINE", "inchikey": "PZUOZVRWVVCKAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31NO/c1-2-3-4-5-6-7-10-13-16(18)17-14-11-8-9-12-15-17/h2-15H2,1H3", "smiles": "CCCCCCCCCC(=O)N1CCCCCC1"}, {"compound_id": 3235924, "pref_name": "SODIUM 1-AMINO-4-((4-AMINO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENESULPHONATE", "inchikey": "KBTPDPYAQDNEIH-UHFFFAOYSA-M", "inchi": "InChI=1/C28H19N3O7S.Na/c29-17-9-10-18(21-20(17)24(32)13-5-1-2-6-14(13)25(21)33)31-19-11-12-28(30,39(36,37)38)23-22(19)26(34)15-7-3-4-8-16(15)27(23)35;/h1-11,31H,12,29-30H2,(H,36,37,38);/q;+1/p-1", "smiles": "[Na+].Nc1ccc(NC2=CCC(N)(C3=C2C(=O)c4ccccc4C3=O)S(=O)(=O)[O-])c5C(=O)c6ccccc6C(=O)c15"}, {"compound_id": 3252786, "pref_name": "FLUPROSTENOL", "inchikey": "WWSWYXNVCBLWNZ-QIZQQNKQSA-N", "inchi": "InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1", "smiles": "C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O"}, {"compound_id": 3437827, "pref_name": "2-[(4'-OXO-3'-CHLORO-2'-{P-CHLOROPHENYL}AZETIDIN-1'-YLAMINO)-METHYL]-3-[N-ISONICOTINAMIDE-YL]-QUINAZOLINE-4-ONE", "inchikey": "FKNYWDAASFGMCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18Cl2N6O3/c25-16-7-5-14(6-8-16)21-20(26)24(35)32(21)28-13-19-29-18-4-2-1-3-17(18)23(34)31(19)30-22(33)15-9-11-27-12-10-15/h1-12,20-21,28H,13H2,(H,30,33)", "smiles": "ClC1C(N(NCC2=Nc3ccccc3C(=O)N2NC(=O)c4ccncc4)C1=O)c5ccc(Cl)cc5"}, {"compound_id": 3208336, "pref_name": "4-BROMO-2-(4-NITROPHENOXY)PHENOL", "inchikey": "YMBWRALKQKZRIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8BrNO4/c13-8-1-6-11(15)12(7-8)18-10-4-2-9(3-5-10)14(16)17/h1-7,15H", "smiles": "Oc1c(Oc2ccc(cc2)[N+](=O)[O-])cc(Br)cc1"}, {"compound_id": 3444260, "pref_name": "1,5-BIS-[3-METHOXY-4-(2-OXO-2-PYRIDIN-3-YL-ETHOXY)-PHENYL]-PENTA-1, 4-DIEN-3-ONE", "inchikey": "DFRCYDBYFUHQQT-MKICQXMISA-N", "inchi": "InChI=1S/C33H28N2O7/c1-39-32-17-23(9-13-30(32)41-21-28(37)25-5-3-15-34-19-25)7-11-27(36)12-8-24-10-14-31(33(18-24)40-2)42-22-29(38)26-6-4-16-35-20-26/h3-20H,21-22H2,1-2H3/b11-7+,12-8+", "smiles": "COc1cc(\\C=C\\C(=O)\\C=C\\c2ccc(OCC(=O)c3cccnc3)c(OC)c2)ccc1OCC(=O)c4cccnc4"}, {"compound_id": 3233441, "pref_name": "NEUTRAMYCIN", "inchikey": "RZLRMVZBGPHYJA-LCLABKLNSA-N", "inchi": "InChI=1S/C34H54O14/c1-17-9-12-26(36)45-19(3)21(16-43-33-31(42-8)30(41-7)27(37)20(4)46-33)29-23(47-29)10-11-25(35)34(5,39)14-13-22(17)48-32-28(38)24(40-6)15-18(2)44-32/h9-12,17-24,27-33,37-39H,13-16H2,1-8H3/t17-,18+,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+,31+,32-,33+,34-/m0/s1", "smiles": "CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2CC[C@](C)(O)C(=O)/C=C/[C@@H]3O[C@@H]3[C@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)[C@@H](C)OC(=O)/C=C/[C@@H]2C)[C@@H]1O"}, {"compound_id": 3206678, "pref_name": "2-AMINORESORCINOL HYDROCHLORIDE", "inchikey": "QOVNXPCVVNCPQC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7NO2.ClH/c7-6-4(8)2-1-3-5(6)9;/h1-3,8-9H,7H2;1H", "smiles": "Cl.OC1=CC=CC(O)=C1N"}, {"compound_id": 2320353, "pref_name": "FENTICONAZOLE NITRATE", "inchikey": "FJNRUWDGCVDXLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20Cl2N2OS.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4)", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1.O=[N+]([O-])O"}, {"compound_id": 3437510, "pref_name": "2-(2-OXO-N-(2-(PIPERIDIN-1-YL)PHENYL)PROPANAMIDO)BENZOIC ACID", "inchikey": "WVLFFIICCPOJOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O4/c1-15(24)20(25)23(17-10-4-3-9-16(17)21(26)27)19-12-6-5-11-18(19)22-13-7-2-8-14-22/h3-6,9-12H,2,7-8,13-14H2,1H3,(H,26,27)", "smiles": "CC(=O)C(=O)N(c1ccccc1N2CCCCC2)c3ccccc3C(=O)O"}, {"compound_id": 3431455, "pref_name": "N-(9-BENZYL-3-CARBOXYLCARBOLINE-1-YL)ETHYLSERINE ", "inchikey": "DIPCCDRAKFOYAY-FQEVSTJZSA-N", "inchi": "InChI=1S/C24H23N3O5/c28-14-20(24(31)32)25-11-10-18-22-17(12-19(26-18)23(29)30)16-8-4-5-9-21(16)27(22)13-15-6-2-1-3-7-15/h1-9,12,20,25,28H,10-11,13-14H2,(H,29,30)(H,31,32)/t20-/m0/s1", "smiles": "OC[C@H](NCCc1nc(cc2c3ccccc3n(Cc4ccccc4)c12)C(=O)O)C(=O)O"}, {"compound_id": 3261782, "pref_name": "ACETIC ACID ETHENYL ESTER, POLYMER WITH 3A,4,7,7A-TETRAHYDRO-4,7-METHANO-1H-INDENE", "inchikey": "QDMMYVPMSGJYOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12.C4H6O2/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-3-6-4(2)5/h1-2,4-5,7-10H,3,6H2;3H,1H2,2H3", "smiles": "CC(=O)OC=C.C1C=CC2C3CC(C=C3)C12"}, {"compound_id": 3248745, "pref_name": "2-PHENYLPHENANTHRENE", "inchikey": "OSOLELDZBFOFHO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14/c1-2-6-15(7-3-1)17-12-13-20-18(14-17)11-10-16-8-4-5-9-19(16)20/h1-14H", "smiles": "C=1C=CC(=CC1)C=2C=CC3=C(C=CC=4C=CC=CC43)C2"}, {"compound_id": 3439387, "pref_name": "3-((1H-IMIDAZOL-1-YL)METHYL)-5,5-DIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "WTLPNCACODFLJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O2/c24-17-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)21-18(25)23(17)14-22-12-11-20-13-22/h1-13H,14H2,(H,21,25)", "smiles": "O=C1NC(C(=O)N1Cn2ccnc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3204619, "pref_name": "DIANTIMONY TETRAPOTASSIUM HEPTAOXIDE", "inchikey": "YHTCYQWTSKTPPO-UHFFFAOYSA-N", "inchi": "InChI=1S/4K.7O.2Sb/q4*+1;;;;4*-1;;", "smiles": "[K+].[K+].[K+].[K+].[O-][Sb]([O-])(=O)O[Sb]([O-])([O-])=O"}, {"compound_id": 3449661, "pref_name": "FUROPLOCAMIOID A", "inchikey": "KUMNGEFTSKDDEM-VKLHAYQKSA-N", "inchi": "InChI=1S/C10H14Br2Cl2O2/c1-9(12,5-13)8-3-7(15)10(2,16-8)6(14)4-11/h4,7-8,15H,3,5H2,1-2H3/b6-4-/t7-,8+,9?,10-/m0/s1", "smiles": "CC(Br)(CCl)[C@H]1C[C@H](O)[C@@](C)(O1)\\C(=C\\Br)\\Cl"}, {"compound_id": 3260639, "pref_name": "TAUROCYAMINE", "inchikey": "JKLRIMRKZBSSED-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)", "smiles": "C(CS(=O)(=O)O)N=C(N)N"}, {"compound_id": 3442272, "pref_name": "4-ALLYL-6-(6-ALLYL-4-OXO-4,6-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-7-FLUORO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "QNVUJZAGLQAUCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN6O3/c1-3-5-23-9-11-17(21-23)20-22-25(18(11)27)13-8-14-15(7-12(13)19)28-10-16(26)24(14)6-4-2/h3-4,7-9H,1-2,5-6,10H2", "smiles": "Fc1cc2OCC(=O)N(CC=C)c2cc1N3N=Nc4nn(CC=C)cc4C3=O"}, {"compound_id": 3253049, "pref_name": "(P-TOLYL)THIOPHOSPHONOYL DICHLORIDE", "inchikey": "SHHXFAQJKCJMOT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7Cl2PS/c1-6-2-4-7(5-3-6)10(8,9)11/h2-5H,1H3", "smiles": "S=P(Cl)(Cl)C1=CC=C(C=C1)C"}, {"compound_id": 3441765, "pref_name": "2,3-DICHLORO-5-6-DIMETHOXY-1,4-BENZOQUINONE", "inchikey": "KLFUOFBBXROILA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O4/c1-13-7-5(11)3(9)4(10)6(12)8(7)14-2/h1-2H3", "smiles": "COC1=C(OC)C(=O)C(=C(Cl)C1=O)Cl"}, {"compound_id": 3241493, "pref_name": "7,9-DIMETHYLGUANINE", "inchikey": "YQGQRMQSUZNOMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h4H,3H2,1-2H3,(H2,8,10,13)", "smiles": "CN1CN(C)C2=C1NC(=NC2=O)N"}, {"compound_id": 3427055, "pref_name": "2-ETHYL-8-METHOXY-QUINOLINE-5-CARBOXYLIC ACID (3,5-DICHLORO-PYRIDIN-4-YL)-AMIDE ", "inchikey": "PYEOZIHIJFSCOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N3O2/c1-3-10-4-5-11-12(6-7-15(25-2)16(11)22-10)18(24)23-17-13(19)8-21-9-14(17)20/h4-9H,3H2,1-2H3,(H,21,23,24)", "smiles": "CCc1ccc2c(ccc(OC)c2n1)C(=O)Nc3c(Cl)cncc3Cl"}, {"compound_id": 3250257, "pref_name": "3-[1-(DODECYLOXY)BUTYL]-1,3,4-THIADIAZOLIDINE-2,5-DITHIONE", "inchikey": "RRGMOIMGKQCAOW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34N2OS3/c1-3-5-6-7-8-9-10-11-12-13-15-21-16(14-4-2)20-18(23)24-17(22)19-20/h16H,3-15H2,1-2H3,(H,19,22)", "smiles": "S=C1SC(=S)N(N1)C(OCCCCCCCCCCCC)CCC"}, {"compound_id": 3218451, "pref_name": "2-AMINO-4-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]BENZENESULPHONIC ACID", "inchikey": "QALUXLMZFUOZTH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7ClF2N4O3S/c11-7-8(12)16-10(13)17-9(7)15-4-1-2-6(5(14)3-4)21(18,19)20/h1-3H,14H2,(H,15,16,17)(H,18,19,20)", "smiles": "O=S(=O)(O)C1=CC=C(C=C1N)NC=2N=C(F)N=C(F)C2Cl"}, {"compound_id": 3217418, "pref_name": "ALBENDAZOLE SULFONE", "inchikey": "CLSJYOLYMZNKJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)", "smiles": "CCCS(=O)(=O)c1ccc2nc(N=C(O)OC)[nH]c2c1"}, {"compound_id": 3454470, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "HMBMJDORWVALOS-QGOAFFKASA-N", "inchi": "InChI=1S/C21H18O6/c1-24-13-18(21(23)25-2)17-6-4-3-5-15(17)12-26-16-9-7-14-8-10-20(22)27-19(14)11-16/h3-11,13H,12H2,1-2H3/b18-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C=CC(=O)Oc3c2"}, {"compound_id": 3257388, "pref_name": "A-METHYLPYRROLIDINE-1-ETHANOL", "inchikey": "BPYANEJZLUMJNA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO/c1-7(9)6-8-4-2-3-5-8/h7,9H,2-6H2,1H3", "smiles": "OC(C)CN1CCCC1"}, {"compound_id": 3214989, "pref_name": "4-HYDROXY-4-(3-PHENYLPROPYL)PIPERIDINIUM CHLORIDE", "inchikey": "JHZAIYJHRWJBPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21NO.ClH/c16-14(9-11-15-12-10-14)8-4-7-13-5-2-1-3-6-13;/h1-3,5-6,15-16H,4,7-12H2;1H", "smiles": "[Cl-].OC1(CCCC=2C=CC=CC2)CC[NH2+]CC1"}, {"compound_id": 3222306, "pref_name": "THIACETARSAMIDE SODIUM", "inchikey": "YBQWEUNEYYXYOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12AsNO5S2/c13-11(18)7-1-3-8(4-2-7)12(19-5-9(14)15)20-6-10(16)17/h1-4H,5-6H2,(H2,13,18)(H,14,15)(H,16,17)", "smiles": "[Na+].[Na+].NC(=O)c1ccc(cc1)[As](SCC([O-])=O)SCC([O-])=O;NC(=O)C1=CC=C(C=C1)[As](SCC(O)=O)SCC(O)=O"}, {"compound_id": 3202464, "pref_name": "BENZOTHIAZOLE, 2,6-DIMETHYL-", "inchikey": "JEKCSLMWKCKDCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NS/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3", "smiles": "Cc1nc2ccc(C)cc2s1"}, {"compound_id": 3213847, "pref_name": "ETHANOL, 2-[2-(4-DODECYLPHENOXY)ETHOXY]-, DIHYDROGEN PHOSPHATE", "inchikey": "FYFRHNVOGWKKRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H39O6P/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)27-19-17-26-18-20-28-29(23,24)25/h13-16H,2-12,17-20H2,1H3,(H2,23,24,25)", "smiles": "CCCCCCCCCCCCc1ccc(OCCOCCOP(=O)(O)O)cc1"}, {"compound_id": 3231651, "pref_name": "3-PYRIDINECARBOXYLIC ACID, 1-METHYLETHYL ESTER", "inchikey": "VSRSQDMWBSKNSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-7(2)12-9(11)8-4-3-5-10-6-8/h3-7H,1-2H3", "smiles": "CC(C)OC(=O)c1cnccc1"}, {"compound_id": 3256658, "pref_name": "CALCIUM FLUORIDE", "inchikey": "WUKWITHWXAAZEY-UHFFFAOYSA-L", "inchi": "InChI=1/Ca.2FH/h;2*1H/q+2;;/p-2", "smiles": "[F-].[F-].[Ca+2]"}, {"compound_id": 3218736, "pref_name": "OCTADECANAMIDE, N,N'-1,4-PHENYLENEBIS-", "inchikey": "CQISYTXUORWJSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-39-35-37-40(38-36-39)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34H2,1-2H3,(H,43,45)(H,44,46)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)CCCCCCCCCCCCCCCCC)cc1"}, {"compound_id": 3452532, "pref_name": "3'-PHENYL-4'-(4-METHOXY-PHENYL)-4'H-SPIRO[THIOCHROMENE-3,5'-ISOXAZOL]-4(1H)-ONE", "inchikey": "ALLFBYZEWBKUOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19NO3S/c1-27-18-13-11-16(12-14-18)21-22(17-7-3-2-4-8-17)25-28-24(21)15-29-20-10-6-5-9-19(20)23(24)26/h2-14,21H,15H2,1H3", "smiles": "COc1ccc(cc1)C2C(=NOC23CSc4ccccc4C3=O)c5ccccc5"}, {"compound_id": 3247633, "pref_name": "4-[2-(4-NITRO-2-SULPHOPHENYL)VINYL]-3-SULPHOBENZENEDIAZONIUM CHLORIDE", "inchikey": "GSBCGZBNWSFVAB-TYYBGVCCSA-N", "inchi": "InChI=1/C14H9N3O8S2.ClH/c15-16-11-5-3-9(13(7-11)26(20,21)22)1-2-10-4-6-12(17(18)19)8-14(10)27(23,24)25;/h1-8H,(H-,20,21,22,23,24,25);1H", "smiles": "[Cl-].N#[N+]C1=CC=C(C=CC2=CC=C(C=C2S(=O)(=O)O)[N+](=O)[O-])C(=C1)S(=O)(=O)O"}, {"compound_id": 3437883, "pref_name": "4-[((Z)-5-(4-METHYLBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3YL)METHYL]BENZOIC ACID", "inchikey": "RGXDZUZSCTVERM-YBEGLDIGSA-N", "inchi": "InChI=1S/C19H15NO4S/c1-12-2-4-13(5-3-12)10-16-17(21)20(19(24)25-16)11-14-6-8-15(9-7-14)18(22)23/h2-10H,11H2,1H3,(H,22,23)/b16-10-", "smiles": "Cc1ccc(\\C=C\\2/SC(=O)N(Cc3ccc(cc3)C(=O)O)C2=O)cc1"}, {"compound_id": 3427095, "pref_name": "BUTANOL", "inchikey": "BTANRVKWQNVYAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3", "smiles": "CCC(C)O"}, {"compound_id": 3203944, "pref_name": "2,6-DIMETHYLPYRIDIN-4-OL", "inchikey": "PRAFLUMTYHBEHE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO/c1-5-3-7(9)4-6(2)8-5/h3-4H,1-2H3,(H,8,9)", "smiles": "OC=1C=C(N=C(C1)C)C"}, {"compound_id": 2320457, "pref_name": "PIPENZOLATE", "inchikey": "WPUKUEMZZRVAKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1", "smiles": "CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1"}, {"compound_id": 3216818, "pref_name": "5-[(4-AMINO-5-ETHOXY-O-TOLYL)AZO]-2-CHLOROBENZENESULPHONIC ACID", "inchikey": "OJYHXEGJQSWREJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16ClN3O4S/c1-3-23-14-8-13(9(2)6-12(14)17)19-18-10-4-5-11(16)15(7-10)24(20,21)22/h4-8H,3,17H2,1-2H3,(H,20,21,22)", "smiles": "O=S(O)(=O)c1cc(ccc1Cl)N=Nc2cc(OCC)c(N)cc2C"}, {"compound_id": 2124467, "pref_name": "LEVOCETIRIZINE DIHYDROCHLORIDE", "inchikey": "PGLIUCLTXOYQMV-GHVWMZMZSA-N", "inchi": "InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H/t21-;;/m1../s1", "smiles": "Cl.Cl.O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1"}, {"compound_id": 3431565, "pref_name": "MANZAMINE A", "inchikey": "FUCSLKWLLSEMDQ-SLKXIYNCSA-N", "inchi": "InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26?,30-,34+,35-,36-/m0/s1", "smiles": "O[C@@]12CC\\C=C/CCCCN3CC[C@@H](C(=C1)c4nccc5c6ccccc6[nH]c45)[C@]7(CC8\\C=C/CCCCN8[C@@H]27)C3"}, {"compound_id": 3209980, "pref_name": "FURO[3,4-B]PYRIDINE-5,7-DIONE", "inchikey": "MCQOWYALZVKMAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3NO3/c9-6-4-2-1-3-8-5(4)7(10)11-6/h1-3H", "smiles": "O=C1OC(=O)c2c1cccn2"}, {"compound_id": 3200158, "pref_name": "BROMOTRIETHYLSILANE", "inchikey": "UCKORWKZRPKRQE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15BrSi/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3", "smiles": "Br[Si](CC)(CC)CC"}, {"compound_id": 3453090, "pref_name": "5-CHLORO-3-(2-(2-((4-CHLOROPHENOXY)METHYL)PHENYL)THIAZOL-4-YL)THIOPHENE-2-SULFONAMIDE", "inchikey": "VBAGTFIYWOIUNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14Cl2N2O3S3/c21-13-5-7-14(8-6-13)27-10-12-3-1-2-4-15(12)19-24-17(11-28-19)16-9-18(22)29-20(16)30(23,25)26/h1-9,11H,10H2,(H2,23,25,26)", "smiles": "NS(=O)(=O)c1sc(Cl)cc1c2csc(n2)c3ccccc3COc4ccc(Cl)cc4"}, {"compound_id": 3258785, "pref_name": "({2-[(2-ETHYL-6-METHYLPHENYL)(ISOPROPOXYMETHYL)AMINO]-2-OXOETHYL}SULFINYL) ACETIC ACID", "inchikey": "RZFFEVPKDAJBNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO5S/c1-5-14-8-6-7-13(4)17(14)18(11-23-12(2)3)15(19)9-24(22)10-16(20)21/h6-8,12H,5,9-11H2,1-4H3,(H,20,21)", "smiles": "O=C(O)CS(=O)CC(=O)N(COC(C)C)c1c(C)cccc1CC"}, {"compound_id": 3454030, "pref_name": "5-BUTYL-3-(1-HYDROXYETHYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "DMDNAOXLWWACGG-VURMDHGXSA-N", "inchi": "InChI=1S/C10H15NO3/c1-3-4-5-7-9(13)8(6(2)12)10(14)11-7/h7,12H,3-5H2,1-2H3,(H,11,14)/b8-6-", "smiles": "CCCCC1NC(=O)\\C(=C(\\C)/O)\\C1=O"}, {"compound_id": 3241456, "pref_name": "17\u00df-HYDROXYESTR-4-EN-3-ONE 17-(3-CYCLOPENTYLPROPIONATE)", "inchikey": "REWKEGSQGOSEES-FNKXXKKYSA-N", "inchi": "InChI=1/C26H38O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h16-17,20-24H,2-15H2,1H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C)CCC5CCCC5"}, {"compound_id": 3453884, "pref_name": "1-(4-CHLOROBENZYL)-2-PHENYL-1,4,5,6-TETRAHYDROPYRIMIDINE", "inchikey": "UERMAHWDURRKFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN2/c18-16-9-7-14(8-10-16)13-20-12-4-11-19-17(20)15-5-2-1-3-6-15/h1-3,5-10H,4,11-13H2", "smiles": "Clc1ccc(CN2CCCN=C2c3ccccc3)cc1"}, {"compound_id": 3434442, "pref_name": "MUNRONOID K", "inchikey": "TYLAQGXMVZCGEG-DCJBVYISSA-N", "inchi": "InChI=1S/C36H50O10/c1-10-19(2)31(40)32(41)45-27-16-26-35(8,24-12-11-23(34(24,27)7)22-13-14-42-18-22)28(43-20(3)37)15-25-33(5,6)46-30(39)17-29(36(25,26)9)44-21(4)38/h12-14,18-19,23,25-29,31,40H,10-11,15-17H2,1-9H3/t19?,23-,25-,26-,27-,28+,29-,31?,34-,35-,36-/m0/s1", "smiles": "CCC(C)C(O)C(=O)O[C@H]1C[C@@H]2[C@@]3(C)[C@H](CC(=O)OC(C)(C)[C@@H]3C[C@@H](OC(=O)C)[C@@]2(C)C4=CC[C@@H](c5cocc5)[C@]14C)OC(=O)C"}, {"compound_id": 3242614, "pref_name": "(E)-3-HYDROXY-2-METHANIMIDOYL-N-[4-(TRIFLUOROMETHYL)PHENYL]BUT-2-ENAMIDE", "inchikey": "VOMIUKQFIMFXTP-GMTNAYPDSA-N", "inchi": "InChI=1S/C12H11F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-6,16,18H,1H3,(H,17,19)/b10-7+,16-6?", "smiles": "C/C(=C(/C=N)C(=O)Nc1ccc(cc1)C(F)(F)F)/O"}, {"compound_id": 3258378, "pref_name": "BISGLYCINATO OXO VANADIUM", "inchikey": "NZUGMMLGRPSLEM-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H5NO2.O.V/c2*3-1-2(4)5;;/h2*1,3H2,(H,4,5);;/q;;;+2/p-2", "smiles": "O=[V](OC(=O)CN)OC(=O)CN"}, {"compound_id": 3229770, "pref_name": "ETHYLAMINE, 2,2-DIFLUORO-", "inchikey": "OVRWUZYZECPJOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5F2N/c3-2(4)1-5/h2H,1,5H2", "smiles": "NCC(F)F"}, {"compound_id": 3245241, "pref_name": "11,11-DIMETHOXYUNDEC-2-ENE", "inchikey": "PLJPAXHHAVGLIX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O2/c1-4-5-6-7-8-9-10-11-12-13(14-2)15-3/h4-5,13H,6-12H2,1-3H3", "smiles": "O(C)C(OC)CCCCCCCC=CC"}, {"compound_id": 3445632, "pref_name": "4-AMINO-5-PHENYL-1,5-DIHYDRO-2H-CHROMENO[2,3-D]PYRIMIDIN-2-ONE", "inchikey": "UHUBVRNIKOTRJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O2/c18-15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)22-16(14)20-17(21)19-15/h1-9,13H,(H3,18,19,20,21)", "smiles": "NC1=NC(=O)NC2=C1C(c3ccccc3)c4ccccc4O2"}, {"compound_id": 3212653, "pref_name": "CYCLOPROPYLDIPHENYLSULPHONIUM TETRAFLUOROBORATE", "inchikey": "DWEYKSWKFYZEGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1", "smiles": "F[B-](F)(F)F.C1CC1[S+](c1ccccc1)c1ccccc1"}, {"compound_id": 2318560, "pref_name": "ADEMETIONINE", "inchikey": "MEFKEPWMEQBLKI-AIRLBKTGSA-N", "inchi": "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1", "smiles": "C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"}, {"compound_id": 3239048, "pref_name": "2-NITROBENZENESULPHONYL FLUORIDE", "inchikey": "HSQIQAVSSNKMBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4FNO4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1c(cccc1)S(=O)(=O)F"}, {"compound_id": 3226925, "pref_name": "1,2-PROPANEDIOL, 3-AMINO-", "inchikey": "KQIGMPWTAHJUMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2", "smiles": "NCC(O)CO"}, {"compound_id": 3221219, "pref_name": "MIDAGLIZOLE", "inchikey": "TYZQFNOLWJGHRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3/c1-2-6-13(7-3-1)14(12-16-18-10-11-19-16)15-8-4-5-9-17-15/h1-9,14H,10-12H2,(H,18,19)", "smiles": "O.O.O.[Cl-].[Cl-].[Cl-].[Cl-].C1CN=C(CC(c2ccccc2)c3ccccn3)N1.C4CN=C(CC(c5ccccc5)c6ccccn6)N4.[H+].[H+].[H+].[H+]"}, {"compound_id": 3450457, "pref_name": "BIPHENYL-4-YL((2S,3R)-3-(4-CHLOROPHENYL)OXIRAN-2-YL)METHANONE", "inchikey": "MKNZPRQZNCCSJW-NHCUHLMSSA-N", "inchi": "InChI=1S/C21H15ClO2/c22-18-12-10-17(11-13-18)20-21(24-20)19(23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,20-21H/t20-,21-/m1/s1", "smiles": "Clc1ccc(cc1)[C@H]2O[C@@H]2C(=O)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3239387, "pref_name": "2,6-DICHLORO-3-METHYLANILINE", "inchikey": "AYVZXDFCFQSWJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl2N/c1-4-2-3-5(8)7(10)6(4)9/h2-3H,10H2,1H3", "smiles": "Cc1ccc(Cl)c(N)c1Cl"}, {"compound_id": 3242330, "pref_name": "3-HYDROXY-4-(PHENYLAZO)-2-NAPHTHOIC ACID", "inchikey": "DYMRMULFWJUGDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12N2O3/c20-16-14(17(21)22)10-11-6-4-5-9-13(11)15(16)19-18-12-7-2-1-3-8-12/h1-10,20H,(H,21,22)", "smiles": "OC(=O)c3cc1ccccc1c(N=Nc2ccccc2)c3O"}, {"compound_id": 3209884, "pref_name": "PROPOXYCARBAZONE-SODIUM", "inchikey": "JRQGDDUXDKCWRF-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H18N4O7S.Na/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;/h5-8H,4,9H2,1-3H3,(H,17,21);/q;+1/p-1", "smiles": "[Na+].CCCOC1=NN(C(=O)[N-]S(=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C"}, {"compound_id": 3259651, "pref_name": "3-METHYLBENZENEETHANOL", "inchikey": "KWHVBVJDKLSOTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7,10H,5-6H2,1H3", "smiles": "Cc1cccc(CCO)c1"}, {"compound_id": 3232176, "pref_name": "(Z,E)-(\u00b1)-4-(3,7-DIMETHYLOCTYLIDENE)-3-METHYLPENT-2-ENE-1,5-DIOIC ACID", "inchikey": "AFAUEBFIKITXQG-RWNVEXOMSA-N", "inchi": "InChI=1S/C16H26O4/c1-11(2)6-5-7-12(3)8-9-14(16(19)20)13(4)10-15(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)(H,19,20)/b13-10+,14-9-", "smiles": "CC(C)CCCC(C)C/C=C(C(O)=O)/C(C)=C/C(O)=O"}, {"compound_id": 3231058, "pref_name": "EICOSANOL, PHOSPHATE", "inchikey": "XGIDNLGWAKKYQJ-UHFFFAOYSA-L", "inchi": "InChI=1/C20H43O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(21,22)23/h2-20H2,1H3,(H2,21,22,23)/p-2", "smiles": "O=P([O-])([O-])OCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3225561, "pref_name": "2,2'-THIOBIS(ETHYL ACETOACETATE)", "inchikey": "ORIMSSAVRBFOSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C28H34O16S/c1-11(29)21(12(2)30)25(37)41-9-19(43-27(39)23(15(5)33)16(6)34)45-20(44-28(40)24(17(7)35)18(8)36)10-42-26(38)22(13(3)31)14(4)32/h19-24H,9-10H2,1-8H3", "smiles": "O=C(OCC(OC(=O)C(C(=O)C)C(=O)C)SC(OC(=O)C(C(=O)C)C(=O)C)COC(=O)C(C(=O)C)C(=O)C)C(C(=O)C)C(=O)C"}, {"compound_id": 3252957, "pref_name": "OCTANOIC ACID, 2-AMINO-", "inchikey": "AKVBCGQVQXPRLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)", "smiles": "CCCCCCC(C(=O)O)N"}, {"compound_id": 3449724, "pref_name": "METAFLUMIZONE", "inchikey": "MIFOMMKAVSCNKQ-QNKGDIEWSA-N", "inchi": 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"InChI=1S/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+", "smiles": "Oc1ccc(\\C=C\\C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1"}, {"compound_id": 3234034, "pref_name": "HEPT-2-YNOIC ACID", "inchikey": "UEERQXQKEJPYBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-4H2,1H3,(H,8,9)", "smiles": "CCCCC#CC(=O)O"}, {"compound_id": 2323980, "pref_name": "NNZ-2591", "inchikey": "WVKCGUOWPZAROG-JTQLQIEISA-N", "inchi": "InChI=1S/C10H14N2O2/c1-2-4-10-5-3-6-12(10)8(13)7-11-9(10)14/h2H,1,3-7H2,(H,11,14)/t10-/m0/s1", "smiles": "C=CC[C@@]12CCCN1C(=O)CNC2=O"}, {"compound_id": 3452267, "pref_name": "1-[2-(6-NITRO-4-OXO-2-PHENYL-4H-QUINAZOLIN-3-YL)-ETHYL]-3-(4-TRIFLUOROMETHYL-PHENYL)-UREA", "inchikey": "LVGGHLYGRLETBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18F3N5O4/c25-24(26,27)16-6-8-17(9-7-16)29-23(34)28-12-13-31-21(15-4-2-1-3-5-15)30-20-11-10-18(32(35)36)14-19(20)22(31)33/h1-11,14H,12-13H2,(H2,28,29,34)", "smiles": "[O-][N+](=O)c1ccc2N=C(N(CCNC(=O)Nc3ccc(cc3)C(F)(F)F)C(=O)c2c1)c4ccccc4"}, {"compound_id": 3216517, "pref_name": "NSC401674", "inchikey": "QFFZKDVGFYREPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22O3/c1-11-7-13(3)17(14(4)8-11)19(21)23-20(22)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3", "smiles": "Cc1cc(C)c(c(C)c1)C(=O)OC(=O)c2c(C)cc(C)cc2C"}, {"compound_id": 3214673, "pref_name": "DIETHYL SULPHONE", "inchikey": "MBDUIEKYVPVZJH-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10O2S/c1-3-7(5,6)4-2/h3-4H2,1-2H3", "smiles": "O=S(=O)(CC)CC"}, {"compound_id": 3211366, "pref_name": "SODIUM 5-CHLORO-2,3-DIHYDRO-2-THIOXOBENZOXAZOLE-7-SULPHONATE", "inchikey": "CMOUNLVSRHFQEG-UHFFFAOYSA-M", "inchi": "InChI=1/C7H4ClNO4S2.Na/c8-3-1-4-6(13-7(14)9-4)5(2-3)15(10,11)12;/h1-2H,(H,9,14)(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=C(Cl)C=C2NC(=S)OC21"}, {"compound_id": 2125417, "pref_name": "TENOFOVIR DISOPROXIL FUMARATE", "inchikey": "VCMJCVGFSROFHV-WZGZYPNHSA-N", "inchi": "InChI=1S/C19H30N5O10P.C4H4O4/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-3(6)1-2-4(7)8/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1", "smiles": "CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3237928, "pref_name": "3,4,5-TRIMETHYLANILINE", "inchikey": "BXCUMAUHMPSRPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-6-4-9(10)5-7(2)8(6)3/h4-5H,10H2,1-3H3", "smiles": "Cc1cc(N)cc(C)c1C"}, {"compound_id": 2128607, "pref_name": "UT-231B", "inchikey": "DZRQMHSNVNTFAQ-IVGJVWKCSA-N", "inchi": "InChI=1S/C14H29NO4.C4H6O6/c1-3-19-9-7-5-4-6-8-15-10-12(16)14(18)13(17)11(15)2;5-1(3(7)8)2(6)4(9)10/h11-14,16-18H,3-10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,13+,14-;1-,2-/m11/s1", "smiles": "CCOCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1C.O=C(O)[C@H](O)[C@@H](O)C(=O)O"}, {"compound_id": 3437796, "pref_name": "ETHYL,METHOXYETHYL1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "HJLWVXORMSWNAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N4O5S/c1-6-32-22(29)19-15(2)26-16(3)20(23(30)33-13-12-31-4)21(19)18-14-25-24(34-5)28(18)27-17-10-8-7-9-11-17/h7-11,14,21,26-27H,6,12-13H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OCCOC)C"}, {"compound_id": 3220510, "pref_name": "3,3',5,5'-TETRACHLORO-4,4'-BIPHENYLDIOL", "inchikey": "YCYDXOVJXVALHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H", "smiles": "Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(O)c(Cl)c1"}, {"compound_id": 3233278, "pref_name": "INDANAZOLINE", "inchikey": "KUCWWEPJRBANHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12/h2,4,6H,1,3,5,7-8H2,(H2,13,14,15)", "smiles": "C1Cc2cccc(NC3=NCCN3)c2C1"}, {"compound_id": 3246158, "pref_name": "(-)-ALPHA-CEDRENE", "inchikey": "IRAQOCYXUMOFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12?,13+,15+/m1/s1", "smiles": "C[C@@H]1CC[C@H]2C(C)(C)C3C[C@@]12CC=C3C"}, {"compound_id": 3234313, "pref_name": "DISODIUM 4-AMINO-3-[[4'-[(2-AMINO-6-SULPHONATONAPHTHYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "FJYCYXFOJKFVCO-UHFFFAOYSA-L", "inchi": "InChI=1/C34H28N6O6S2.2Na/c1-19-15-21(8-13-29(19)37-39-31-18-32(48(44,45)46)26-5-3-4-6-27(26)33(31)36)22-9-14-30(20(2)16-22)38-40-34-25-11-10-24(47(41,42)43)17-23(25)7-12-28(34)35;;/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC(N)=C2N=NC3=CC=C(C=C3C)C4=CC=C(N=NC=5C=C(C=6C=CC=CC6C5N)S(=O)(=O)[O-])C(=C4)C)=C1"}, {"compound_id": 3429125, "pref_name": "CYANIDE", "inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N", "inchi": "InChI=1S/CHN/c1-2/h1H", "smiles": "C#N"}, {"compound_id": 3439307, "pref_name": "3-(4-METHOXYPHENYL)-1-(NAPHTHALEN-1-YL)PROP-2-EN-1-ONE", "inchikey": "GGXMINHUYKSEJQ-SDNWHVSQSA-N", "inchi": "InChI=1S/C20H16O2/c1-22-17-12-9-15(10-13-17)11-14-20(21)19-8-4-6-16-5-2-3-7-18(16)19/h2-14H,1H3/b14-11+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccc3ccccc23)cc1"}, {"compound_id": 3440636, "pref_name": "(Z)-4-(3-AMINO-4,4,4-TRIFLUOROBUT-2-ENOYL)BENZONITRILE", "inchikey": "SSLBNNYGLVCOJK-YHYXMXQVSA-N", "inchi": "InChI=1S/C11H7F3N2O/c12-11(13,14)10(16)5-9(17)8-3-1-7(6-15)2-4-8/h1-5H,16H2/b10-5-", "smiles": "N\\C(=C/C(=O)c1ccc(cc1)C#N)\\C(F)(F)F"}, {"compound_id": 3199750, "pref_name": "1,2,3,4-TETRAHYDRO-4-METHYLNAPHTHALEN-1-ONE", "inchikey": "SRLHDEROUKFEMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-5,8H,6-7H2,1H3", "smiles": "O=C1C=2C=CC=CC2C(C)CC1"}, {"compound_id": 3448152, "pref_name": "3-ETHYL-6-NITRO-2-PROPOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "AERMEOPLBYUJQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N2O4PS/c1-3-7-17-19(20)13(4-2)9-10-8-11(14(15)16)5-6-12(10)18-19/h5-6,8H,3-4,7,9H2,1-2H3", "smiles": "CCCOP1(=S)Oc2ccc(cc2CN1CC)[N+](=O)[O-]"}, {"compound_id": 3247819, "pref_name": "5-METHYL-2-(4-METHYLPHENYL)-2,4-DIHYDRO-3H-PYRAZOL-3-ONE", "inchikey": "IOQOLGUXWSBWHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12-13/h3-6H,7H2,1-2H3", "smiles": "CC1=NN(C(=O)C1)c1ccc(C)cc1"}, {"compound_id": 3455248, "pref_name": "3-MESITYL-4-(4-METHYLBENZOYL)-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "UKRUFUUQTQNLEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26O3/c1-15-7-9-19(10-8-15)23(26)22-21(20-17(3)13-16(2)14-18(20)4)24(27)28-25(22)11-5-6-12-25/h7-10,13-14H,5-6,11-12H2,1-4H3", "smiles": "Cc1ccc(cc1)C(=O)C2=C(C(=O)OC23CCCC3)c4c(C)cc(C)cc4C"}, {"compound_id": 3212170, "pref_name": "PODILFEN", "inchikey": "ZDFJACWXFWFFKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O2S/c1-13-11-24-18(19-13)21-7-5-20(6-8-21)14(2)9-15-3-4-16-17(10-15)23-12-22-16/h3-4,10-11,14H,5-9,12H2,1-2H3", "smiles": "CC(Cc1ccc2OCOc2c1)N3CCN(CC3)c4scc(C)n4"}, {"compound_id": 3447217, "pref_name": "METHYL 1-[1-(3,5-DICHLOROPHENYL)-1-METHYLETHYL]-2,3-DIHYDRO-4-HYDROXYMETHYL-2-OXO-3-PHENYL-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "JWHSEPOFVRPVLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21Cl2NO4/c1-21(2,15-9-17(23)11-18(24)10-15)25-12-16(13-26)22(19(25)27,20(28)29-3)14-7-5-4-6-8-14/h4-12,26H,13H2,1-3H3", "smiles": "COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cc(Cl)cc(Cl)c2)CO)c3ccccc3"}, {"compound_id": 3222197, "pref_name": "BUTANEDIOIC ACID, DIISODECYL ESTER", "inchikey": "BQSLMFSQEBXZHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O4/c1-21(2)15-11-7-5-9-13-19-27-23(25)17-18-24(26)28-20-14-10-6-8-12-16-22(3)4/h21-22H,5-20H2,1-4H3", "smiles": "CC(C)CCCCCCCOC(=O)CCC(=O)OCCCCCCCC(C)C"}, {"compound_id": 3441752, "pref_name": "3,5-DIMETHYLPHENYLAMINOMETHYLENEBISPHOSPHONIC ACID", "inchikey": "CYEJULOSUMIQTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO6P2/c1-6-3-7(2)5-8(4-6)10-9(17(11,12)13)18(14,15)16/h3-5,9-10H,1-2H3,(H2,11,12,13)(H2,14,15,16)", "smiles": "Cc1cc(C)cc(NC(P(=O)(O)O)P(=O)(O)O)c1"}, {"compound_id": 3223398, "pref_name": "ISODECYLAMINE", "inchikey": "LJQFHDUFUVMPSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23N/c1-10(2)8-6-4-3-5-7-9-11/h10H,3-9,11H2,1-2H3", "smiles": "CC(C)CCCCCCCN"}, {"compound_id": 3209166, "pref_name": "OXYRESVERATROL", "inchikey": "PDHAOJSHSJQANO-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+", "smiles": "Oc1ccc(/C=C/c2cc(O)cc(O)c2)c(O)c1"}, {"compound_id": 2127109, "pref_name": "KW-2478", "inchikey": "CKMGYWHSTADSIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H42N2O9.ClH/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31;/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3;1H", "smiles": "CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC.Cl"}, {"compound_id": 3444979, "pref_name": "3-(3-HYDROXYPHENYL)-1-(5-METHYLFURAN-2-YL)PROP-2EN-1-ONE", "inchikey": "HHTPQWDDBWOVFE-VOTSOKGWSA-N", "inchi": "InChI=1S/C14H12O3/c1-10-5-8-14(17-10)13(16)7-6-11-3-2-4-12(15)9-11/h2-9,15H,1H3/b7-6+", "smiles": "Cc1oc(cc1)C(=O)\\C=C\\c2cccc(O)c2"}, {"compound_id": 3227139, "pref_name": "N-((1-(1,1'-BIPHENYL)-4-YL-1-METHYLETHOXY)CARBONYL)-L-ISOLEUCINE", "inchikey": "MKKCVNJPERCQBR-KXBFYZLASA-N", "inchi": "InChI=1S/C22H27NO4/c1-5-15(2)19(20(24)25)23-21(26)27-22(3,4)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h6-15,19H,5H2,1-4H3,(H,23,26)(H,24,25)/t15?,19-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)OC(C)(C)c1ccc(cc1)c1ccccc1)C(=O)O"}, {"compound_id": 3237888, "pref_name": "2-METHYL-4,6-DINITROPHENOL", "inchikey": "ZXVONLUNISGICL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3", "smiles": "Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3218125, "pref_name": "5-BENZOXAZOLESULFONIC ACID, 2-[4-[1,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULFOPHENYL)-4H-PYRAZOL-4-YLIDENE]-2-BUTENYLIDENE]-3-ETHYL-2,3-DIHYDRO-", "inchikey": "WSJGSBXLYGLAKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O8S2/c1-3-25-20-14-18(36(31,32)33)12-13-21(20)34-22(25)7-5-4-6-19-15(2)24-26(23(19)27)16-8-10-17(11-9-16)35(28,29)30/h4-14H,3H2,1-2H3,(H,28,29,30)(H,31,32,33)/b5-4+,19-6-,22-7+", "smiles": "CCn1/c(=CC=CC=C/2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)O)C)/oc2ccc(cc12)S(=O)(=O)O"}, {"compound_id": 3446108, "pref_name": "4-BENZOYL-1-(4-ISOPROPOXYCARBONYL-PHENYL)-5-PHENYL-1H-PYRAZOLE-3-CARBOXYLICACID ISOPROPYL ESTER", "inchikey": "DEEXSJJFRWDYLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H28N2O3/c1-19(2)28(33)23-15-17-24(18-16-23)32-27(21-11-7-5-8-12-21)25(26(31-32)29(34)20(3)4)30(35)22-13-9-6-10-14-22/h5-20H,1-4H3", "smiles": "CC(C)C(=O)c1ccc(cc1)n2nc(C(=O)C(C)C)c(C(=O)c3ccccc3)c2c4ccccc4"}, {"compound_id": 3241406, "pref_name": "5-AMINO-2-(O-TOLYLOXY)BENZENESULPHONIC ACID", "inchikey": "XSPLXTVIPOKKOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO4S/c1-9-4-2-3-5-11(9)18-12-7-6-10(14)8-13(12)19(15,16)17/h2-8H,14H2,1H3,(H,15,16,17)", "smiles": "Cc1c(Oc2c(cc(N)cc2)S(=O)(=O)O)cccc1"}, {"compound_id": 3251259, "pref_name": "2-HYDROXY-1-{1-[4-(2-HYDROXY-2-METHYLPROPANOYL)PHENYL]-1,3,3-TRIMETHYL-2,3-DIHYDRO-1H-INDEN-5-YL}-2-METHYLPROPAN-1-ONE", "inchikey": "MRBZZNMTRWISRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32O4/c1-23(2)15-26(7,18-11-8-16(9-12-18)21(27)24(3,4)29)19-13-10-17(14-20(19)23)22(28)25(5,6)30/h8-14,29-30H,15H2,1-7H3", "smiles": "CC(C)(O)C(=O)c1ccc(cc1)C1(C)CC(C)(C)c2cc(ccc12)C(=O)C(C)(C)O"}, {"compound_id": 3440666, "pref_name": "CYFLUFENAMID", "inchikey": "ACMXQHFNODYQAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)", "smiles": "Fc1ccc(c(\\C(=N\\OCC2CC2)\\NC(=O)Cc3ccccc3)c1F)C(F)(F)F"}, {"compound_id": 3221235, "pref_name": "1,4-OXATHIANE", "inchikey": "JBYHSSAVUBIJMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2", "smiles": "C1CSCCO1"}, {"compound_id": 3460951, "pref_name": "LATIFOLIN", "inchikey": "OJVQOGDGFIJYPN-LLVKDONJSA-N", "inchi": "InChI=1S/C17H18O4/c1-4-11(12-7-5-6-8-14(12)18)13-9-15(19)17(21-3)10-16(13)20-2/h4-11,18-19H,1H2,2-3H3/t11-/m1/s1", "smiles": "COc1cc(OC)c(cc1O)[C@H](C=C)c2ccccc2O"}, {"compound_id": 3431461, "pref_name": "2',4'-DIHYDROXY-3,4-DIMETHOXYCHALCONE ", "inchikey": "ZMMIEHPFMMRMMN-XVNBXDOJSA-N", "inchi": "InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(O)cc2O)cc1OC"}, {"compound_id": 3256687, "pref_name": "CYCLODODECANECARBOXYLIC ACID", "inchikey": "JWIPDQOXAJMVHL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2,(H,14,15)", "smiles": "O=C(O)C1CCCCCCCCCCC1"}, {"compound_id": 3235193, "pref_name": "METHYL 1-(4-CHLOROPHENYL)-5-(2-METHOXY-2-OXOETHYL)-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE", "inchikey": "FVQVKYBLTAVZLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClN3O4/c1-20-11(18)7-10-12(13(19)21-2)15-16-17(10)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3", "smiles": "COC(=O)CC1=C(N=NN1C2=CC=C(C=C2)Cl)C(=O)OC"}, {"compound_id": 3239416, "pref_name": "C.I. DIRECT RED 28", "inchikey": "IQFVPQOLBLOTPF-HKXUKFGYSA-L", "inchi": "InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/b37-35+,38-36?", "smiles": "[Na+].[Na+].Nc1c(cc(c2ccccc12)S(=O)(=O)[O-])N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S(=O)(=O)[O-]"}, {"compound_id": 3208484, "pref_name": "ZOLIMIDINE", "inchikey": "VSLIUWLPFRVCDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c1cn2ccccc2n1"}, {"compound_id": 3236900, "pref_name": "2,2,2-TRIFLUOROACETOPHENONE", "inchikey": "KZJRKRQSDZGHEC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H", "smiles": "O=C(C=1C=CC=CC1)C(F)(F)F"}, {"compound_id": 3229182, "pref_name": "DISODIUM 8-[[4-[[(4-METHYLPHENYL)SULPHONYL]OXY]PHENYL]AZO]-5-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "ITWBKSQPIARJAF-UHFFFAOYSA-L", "inchi": "InChI=1/C35H26N6O11S3.2Na/c1-22-5-16-28(17-6-22)55(50,51)52-27-14-11-25(12-15-27)38-40-32-20-19-30(29-3-2-4-33(35(29)32)53(44,45)46)39-37-24-9-7-23(8-10-24)36-31-18-13-26(41(42)43)21-34(31)54(47,48)49;;/h2-21,36H,1H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC=3C=CC(N=NC4=CC=C(OS(=O)(=O)C5=CC=C(C=C5)C)C=C4)=C6C3C=CC=C6S(=O)(=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3204378, "pref_name": "3-PHENYLSALICYLIC ACID", "inchikey": "ZJWUEJOPKFYFQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-12-10(9-5-2-1-3-6-9)7-4-8-11(12)13(15)16/h1-8,14H,(H,15,16)", "smiles": "OC(=O)c1c(O)c(ccc1)c1ccccc1"}, {"compound_id": 3231698, "pref_name": "(5A,8A)-6,7-DIDEHYDRO-4,5-EPOXY-3-METHOXY-17-METHYLMORPHINAN-8-OL", "inchikey": "KYIVACLUFRUFLS-JGWAQYATSA-N", "inchi": "InChI=1/C18H21NO3/c1-19-8-7-18-14-6-4-12(20)16(18)11(19)9-10-3-5-13(21-2)17(22-14)15(10)18/h3-6,11-12,14,16,20H,7-9H2,1-2H3", "smiles": "OC1C=CC2OC=3C(OC)=CC=C4C3C52CCN(C)C(C4)C15"}, {"compound_id": 2128035, "pref_name": "RETINOL", "inchikey": "FPIPGXGPPPQFEQ-OVSJKPMPSA-N", "inchi": "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1"}, {"compound_id": 3452151, "pref_name": "(S)-2-HYDROXY-2-(2-(METHOXYCARBONYL)PHENYL)-3-(4-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)PHENYL)PROPANOIC ACID", "inchikey": "LDUYGALTOGKKFB-LJAQVGFWSA-N", "inchi": "InChI=1S/C29H27NO7/c1-19-25(30-26(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-29(34,28(32)33)24-11-7-6-10-23(24)27(31)35-2/h3-15,34H,16-18H2,1-2H3,(H,32,33)/t29-/m0/s1", "smiles": "COC(=O)c1ccccc1[C@@](O)(Cc2ccc(OCCc3nc(oc3C)c4ccccc4)cc2)C(=O)O"}, {"compound_id": 3449717, "pref_name": "(E)-METHYL 2-(2-((1-(2,4-DICHLORO-5-(PHENYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "WWVNBOHABNEUIA-LTGZKZEYSA-N", "inchi": "InChI=1S/C27H24Cl2N4O6S/c1-17-30-33(25-14-24(22(28)13-23(25)29)31-40(36,37)19-10-5-4-6-11-19)27(35)32(17)15-18-9-7-8-12-20(18)21(16-38-2)26(34)39-3/h4-14,16,31H,15H2,1-3H3/b21-16+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)c4ccccc4)c(Cl)cc3Cl)C"}, {"compound_id": 3229545, "pref_name": "6A-FLUORO-11\u00df,17,21-TRIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-PIVALATE", "inchikey": "BHXGVYISZWSEJE-ROLYQIAQSA-N", "inchi": "InChI=1/C27H37FO6/c1-14-9-17-16-11-19(28)18-10-15(29)7-8-25(18,5)22(16)20(30)12-26(17,6)27(14,33)21(31)13-34-23(32)24(2,3)4/h7-8,10,14,16-17,19-20,22,30,33H,9,11-13H2,1-6H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)COC(=O)C(C)(C)C)C4(C)CC(O)C32)C"}, {"compound_id": 3220063, "pref_name": "4-CHLOROBENZENESULPHINIC ACID", "inchikey": "AOQYAMDZQAEDLO-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)", "smiles": "OS(=O)c1ccc(Cl)cc1"}, {"compound_id": 3445629, "pref_name": "7-(2-(TERT-BUTYLAMINO)ETHOXY)-5-HYDROXY-2-PHENYL-4HCHROMEN-4-ONE", "inchikey": "CDVNDBGJLKLVQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO4/c1-21(2,3)22-9-10-25-15-11-16(23)20-17(24)13-18(26-19(20)12-15)14-7-5-4-6-8-14/h4-8,11-13,22-23H,9-10H2,1-3H3", "smiles": "CC(C)(C)NCCOc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3453005, "pref_name": "2-[3,5-BIS(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]-5-(4-METHOXYBENZYLIDENE)-1,3-THIAZOL-4(5H)-ONE", "inchikey": "OHSGYVAEAZAKRK-ZVHZXABRSA-N", "inchi": "InChI=1S/C26H19Cl2N3O2S/c1-33-21-12-2-16(3-13-21)14-24-25(32)29-26(34-24)31-23(18-6-10-20(28)11-7-18)15-22(30-31)17-4-8-19(27)9-5-17/h2-14,23H,15H2,1H3/b24-14+", "smiles": "COc1ccc(\\C=C/2\\SC(=NC2=O)N3N=C(CC3c4ccc(Cl)cc4)c5ccc(Cl)cc5)cc1"}, {"compound_id": 3245077, "pref_name": "BIS(4-METHYLCYCLOHEXYL) ADIPATE", "inchikey": "UMHIOUCCNOWTEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O4/c1-15-7-11-17(12-8-15)23-19(21)5-3-4-6-20(22)24-18-13-9-16(2)10-14-18/h15-18H,3-14H2,1-2H3/t15-,16-,17-,18-", "smiles": "CC1CCC(CC1)OC(=O)CCCCC(=O)OC1CCC(C)CC1"}, {"compound_id": 3248598, "pref_name": "(3-CHLOROPROPYL)TRIMETHYLSILANE", "inchikey": "QXDDDCNYAAJLBT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15ClSi/c1-8(2,3)6-4-5-7/h4-6H2,1-3H3", "smiles": "ClCCC[Si](C)(C)C"}, {"compound_id": 3201736, "pref_name": "3-(P-ISOPROPYLPHENYL)-2-METHYLPROPIONONITRILE", "inchikey": "MCYOGOKMJRETFY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17N/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,10-11H,8H2,1-3H3", "smiles": "N#CC(C)CC1=CC=C(C=C1)C(C)C"}, {"compound_id": 3214800, "pref_name": "[(4-CYCLOHEXYLPHENOXY)METHYL]OXIRANE", "inchikey": "PWOUMDUXOSIEIV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O2/c1-2-4-12(5-3-1)13-6-8-14(9-7-13)16-10-15-11-17-15/h6-9,12,15H,1-5,10-11H2", "smiles": "O(C1=CC=C(C=C1)C2CCCCC2)CC3OC3"}, {"compound_id": 3214588, "pref_name": "5-AMINO-1,1-DIMETHYLHEXYL DIHYDROGEN PHOSPHATE", "inchikey": "JUFGOWAGSGRBGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H20NO4P/c1-7(9)5-4-6-8(2,3)13-14(10,11)12/h7H,4-6,9H2,1-3H3,(H2,10,11,12)", "smiles": "O=P(O)(O)OC(C)(C)CCCC(N)C"}, {"compound_id": 3232567, "pref_name": "4-[[5-[(2-CHLOROETHOXY)CARBONYL]-O-TOLYL]AZO]-3-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "CQUZBRWOZHEVIF-UHFFFAOYSA-N", "inchi": "InChI=1/C21H17ClN2O5/c1-12-6-7-14(21(28)29-9-8-22)11-17(12)23-24-18-15-5-3-2-4-13(15)10-16(19(18)25)20(26)27/h2-7,10-11,25H,8-9H2,1H3,(H,26,27)", "smiles": "O=C(O)C1=CC=2C=CC=CC2C(N=NC3=CC(=CC=C3C)C(=O)OCCCl)=C1O"}, {"compound_id": 3258010, "pref_name": "PERFLUOROTRIDECYL IODIDE", "inchikey": "DSXBFFPIBZRADQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13F27I/c14-1(15,2(16,17)4(20,21)6(24,25)8(28,29)10(32,33)12(36,37)38)3(18,19)5(22,23)7(26,27)9(30,31)11(34,35)13(39,40)41", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I"}, {"compound_id": 3206734, "pref_name": "4-(1,1-DIMETHYLETHYL)-A-METHYLCYCLOHEXYLMETHANOL", "inchikey": "FNBYRKVLUFZUKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h9-11,13H,5-8H2,1-4H3", "smiles": "CC(O)C1CCC(CC1)C(C)(C)C"}, {"compound_id": 3229533, "pref_name": "AMAROGENTIN", "inchikey": "DBOVHQOUSDWAPQ-WTONXPSSSA-N", "inchi": "InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1", "smiles": "OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](OC(=O)c4c(O)cc(O)cc4c5cccc(O)c5)[C@@H](O)[C@@H]1O"}, {"compound_id": 3199564, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[[3-(4-HYDROXYPHENYL)-3,4-DIHYDRO-2H-CHROMEN-7-YL]OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "XDPLKWRSVXUQBN-SHXVRUDWSA-N", "inchi": "InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12?,16-,17-,18+,19-,21?/m0/s1", "smiles": "c1cc(ccc1C1Cc2ccc(cc2OC1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3193396, "pref_name": "CUMENE HYDROPEROXIDE", "inchikey": "YQHLDYVWEZKEOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3", "smiles": "CC(C)(OO)c1ccccc1"}, {"compound_id": 3245048, "pref_name": "ALLYL 2-ACETYLACETOACETATE", "inchikey": "VYYXNEFTRUNFCV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O4/c1-4-5-13-9(12)8(6(2)10)7(3)11/h4,8H,1,5H2,2-3H3", "smiles": "O=C(OCC=C)C(C(=O)C)C(=O)C"}, {"compound_id": 3441890, "pref_name": "3-(HYDROXY(3-PHENOXYPHENYL)METHYLENE)-1-METHYLPYRROLIDINE-2,4-DIONE", "inchikey": "GNPCJEVMMJZDGH-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H15NO4/c1-19-11-15(20)16(18(19)22)17(21)12-6-5-9-14(10-12)23-13-7-3-2-4-8-13/h2-10,21H,11H2,1H3/b17-16-", "smiles": "CN1CC(=O)\\C(=C(\\O)/c2cccc(Oc3ccccc3)c2)\\C1=O"}, {"compound_id": 3212544, "pref_name": "2-HEXYLAMINOETHANOL", "inchikey": "MCIKGVLBLIZYRY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19NO/c1-2-3-4-5-6-9-7-8-10/h9-10H,2-8H2,1H3", "smiles": "OCCNCCCCCC"}, {"compound_id": 3447866, "pref_name": "OBLONGANOSIDE B", "inchikey": "FZAISUXFKLLWQD-CTMYKBMWSA-N", "inchi": "InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,23-35,42-48H,9-19H2,1-7H3/t23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1", "smiles": "CC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O"}, {"compound_id": 3232591, "pref_name": "TERT-BUTYL 2-OXO-1-PYRROLIDINECARBOXYLATE", "inchikey": "GJJYYMXBCYYXPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-6H2,1-3H3", "smiles": "CC(C)(C)OC(=O)N1CCCC1=O"}, {"compound_id": 3242374, "pref_name": "ISOPROPYL CITRATE", "inchikey": "SKHXHUZZFVMERR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14)/p-2", "smiles": "CC(C)OC(=O)CC(O)(CC([O-])=O)C([O-])=O"}, {"compound_id": 3235439, "pref_name": "PENTANOCHLOR", "inchikey": "WGVWLKXZBUVUAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16)", "smiles": "CCCC(C)C(=O)NC1=CC(=C(C=C1)C)Cl"}, {"compound_id": 3453746, "pref_name": "ETHYL 1-{6-CHLORO-5-[4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL]BENZOTHIAZOL-2-YLTHIO}ACETATE", "inchikey": "JOJHPMLIMNADIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClF2N4O3S2/c1-3-25-12(23)6-26-14-19-9-5-10(8(16)4-11(9)27-14)22-15(24)21(13(17)18)7(2)20-22/h4-5,13H,3,6H2,1-2H3", "smiles": "CCOC(=O)CSc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(Cl)cc2s1"}, {"compound_id": 3235853, "pref_name": "2'-HYDROXYPROPIOPHENONE", "inchikey": "KDUWXMIHHIVXER-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,11H,2H2,1H3", "smiles": "CCC(=O)c1ccccc1O"}, {"compound_id": 3235978, "pref_name": "2-HYDROXYPROPANE-1,3-DIYL DIACETATE", "inchikey": "MPPODKLDCLFLKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O5/c1-5(8)11-3-7(10)4-12-6(2)9/h7,10H,3-4H2,1-2H3", "smiles": "CC(=O)OCC(O)COC(=O)C"}, {"compound_id": 3451459, "pref_name": "1-(5-METHYL-4H-1,2,4-TRIAZOL-3-YL)CYCLOHEXANOL", "inchikey": "KDUJYZRPIKTNFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3O/c1-7-10-8(12-11-7)9(13)5-3-2-4-6-9/h13H,2-6H2,1H3,(H,10,11,12)", "smiles": "Cc1nnc([nH]1)C2(O)CCCCC2"}, {"compound_id": 3449296, "pref_name": "4-(2-CHLORO-4-OCTYLPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "YVJZZXFKKOKNPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26ClF2NO/c1-2-3-4-5-6-7-9-16-12-13-17(18(24)14-16)21-15-28-23(27-21)22-19(25)10-8-11-20(22)26/h8,10-14,21H,2-7,9,15H2,1H3", "smiles": "CCCCCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(Cl)c1"}, {"compound_id": 2318853, "pref_name": "TERTATOLOL", "inchikey": "HTWFXPCUFWKXOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3", "smiles": "CC(C)(C)NCC(O)COc1cccc2c1SCCC2"}, {"compound_id": 3193711, "pref_name": "2-ETHYLHEXYL [1R-(1A,4A\u00df,4BA,10AA)]-1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-7-ISOPROPYL-1,4A-DIMETHYLPHENANTHREN-1-CARBOXYLATE", "inchikey": "NOOLKHUGCQHDQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C28H46O2/c1-7-9-11-21(8-2)19-30-26(29)28(6)17-10-16-27(5)24-14-12-22(20(3)4)18-23(24)13-15-25(27)28/h13,18,20-21,24-25H,7-12,14-17,19H2,1-6H3", "smiles": "O=C(OCC(CC)CCCC)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12"}, {"compound_id": 3208478, "pref_name": "4-(2,5-DIHYDRO-2,5-DIOXO-1H-PYRROL-1-YL)BENZOIC ACID", "inchikey": "LKUOJDGRNKVVFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-6H,(H,15,16)", "smiles": "OC(=O)c1ccc(cc1)N1C(=O)C=CC1=O"}, {"compound_id": 3248646, "pref_name": "TRISODIUM 5-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(4-SULPHONATO-1-NAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "VDOVAGAGZHZURJ-UHFFFAOYSA-K", "inchi": "InChI=1/C23H14Cl2N6O10S3.3Na/c24-21-27-22(25)29-23(28-21)26-15-9-11(42(33,34)35)7-10-8-17(44(39,40)41)19(20(32)18(10)15)31-30-14-5-6-16(43(36,37)38)13-4-2-1-3-12(13)14;;;/h1-9,32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,26,27,28,29);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(C=4C=CC=CC34)S(=O)(=O)[O-])C(O)=C2C(=C1)NC=5N=C(Cl)N=C(Cl)N5)S(=O)(=O)[O-]"}, {"compound_id": 2320858, "pref_name": "ACEGLUMATE", "inchikey": "RFMMMVDNIPUKGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)", "smiles": "CC(=O)NC(CCC(=O)O)C(=O)O"}, {"compound_id": 3223831, "pref_name": "3-[[DIBROMO(1H-1,2,4-TRIAZOL-3-YLSULPHONYL)METHYL]THIO]-1H-1,2,4-TRIAZOLE", "inchikey": "WCKNZCVNPCVIPD-UHFFFAOYSA-N", "inchi": "InChI=1/C5H4Br2N6O2S2/c6-5(7,16-3-8-1-10-12-3)17(14,15)4-9-2-11-13-4/h1-2H,(H,8,10,12)(H,9,11,13)", "smiles": "O=S(=O)(C=1N=CNN1)C(Br)(Br)SC=2N=CNN2"}, {"compound_id": 3210056, "pref_name": "2-[(2-HYDROXYETHYL)THIO]-N-METHYLPROPIONAMIDE", "inchikey": "DCXJVTJCKCFBDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO2S/c1-5(6(9)7-2)10-4-3-8/h5,8H,3-4H2,1-2H3,(H,7,9)", "smiles": "O=C(NC)C(SCCO)C"}, {"compound_id": 3457746, "pref_name": "6-(2-METHOXYETHOXY)-1'-(PYRIDIN-2-YLMETHYL)-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-ONE", "inchikey": "CQICVTJXLHGNMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N2O4/c1-28-12-13-29-18-9-10-20-22(14-18)30-16-24(20)19-7-2-3-8-21(19)26(23(24)27)15-17-6-4-5-11-25-17/h2-11,14H,12-13,15-16H2,1H3", "smiles": "COCCOc1ccc2c(OCC23C(=O)N(Cc4ccccn4)c5ccccc35)c1"}, {"compound_id": 3438401, "pref_name": "NARINGENIN HYDRATE", "inchikey": "PSSGFBIDJZDJKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O5.H2O/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13;/h1-6,13,16-18H,7H2;1H2", "smiles": "O.Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 3442780, "pref_name": "3,5-DIPHENYL-N-METHOXYMETHYLENE-TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "VKKKNTAYCUOSQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO3S/c1-22-14-19-17(15-8-4-2-5-9-15)12-23(20,21)13-18(19)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3", "smiles": "COCN1C(CS(=O)(=O)CC1c2ccccc2)c3ccccc3"}, {"compound_id": 3213673, "pref_name": "7-ANILINO-3-[[4-[(2,4-DIMETHYL-6-SULPHOPHENYL)AZO]-6-METHOXY-M-TOLYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "XRCOXKGRXOPBFA-UHFFFAOYSA-N", "inchi": "InChI=1/C32H29N5O8S2/c1-18-12-20(3)30(28(13-18)46(39,40)41)36-34-25-17-27(45-4)26(14-19(25)2)35-37-31-29(47(42,43)44)16-21-15-23(10-11-24(21)32(31)38)33-22-8-6-5-7-9-22/h5-17,33,38H,1-4H3,(H,39,40,41)(H,42,43,44)", "smiles": "COc5cc(N=Nc1c(cc(C)cc1C)S(O)(=O)=O)c(C)cc5N=Nc4c(cc3cc(Nc2ccccc2)ccc3c4O)S(O)(=O)=O"}, {"compound_id": 3221162, "pref_name": "(S)-(-)-MEXILETINE, P-HYDROXYL", "inchikey": "YWOSWRCXWBDSRQ-VIFPVBQESA-N", "inchi": "InChI=1S/C11H17NO2/c1-7-4-10(13)5-8(2)11(7)14-6-9(3)12/h4-5,9,13H,6,12H2,1-3H3/t9-/m0/s1", "smiles": "Cc1cc(cc(C)c1OC[C@H](C)N)O"}, {"compound_id": 3236706, "pref_name": "N,N'-HEXANE-1,6-DIYLBIS(6-HYDROXYHEXANAMIDE)", "inchikey": "VLSPLZWMDJVMRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36N2O4/c21-15-9-3-5-11-17(23)19-13-7-1-2-8-14-20-18(24)12-6-4-10-16-22/h21-22H,1-16H2,(H,19,23)(H,20,24)", "smiles": "OCCCCCC(=O)NCCCCCCNC(=O)CCCCCO"}, {"compound_id": 3199291, "pref_name": "2-CHLORO-1-FLUORO-3-NITROBENZENE", "inchikey": "NJZSQTMICFLABM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3ClFNO2/c7-6-4(8)2-1-3-5(6)9(10)11/h1-3H", "smiles": "O=[N+]([O-])C=1C=CC=C(F)C1Cl"}, {"compound_id": 3210245, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2-(4-BROMOPHENOXY)-4-HYDROXY-", "inchikey": "NXLZYWCPIVGZKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12BrNO4/c21-10-5-7-11(8-6-10)26-15-9-14(23)16-17(18(15)22)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2", "smiles": "Nc1c(Oc2ccc(Br)cc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3460359, "pref_name": "2-(9-ETHYL-9H-CARBAZOL-3-YLAMINO)-2-OXOETHYL 4-METHYLPIPERAZINE-1-CARBODITHIOATE", "inchikey": "FJUWIWOVURBAMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N4OS2/c1-3-26-19-7-5-4-6-17(19)18-14-16(8-9-20(18)26)23-21(27)15-29-22(28)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,27)", "smiles": "CCn1c2ccccc2c3cc(NC(=O)CSC(=S)N4CCN(C)CC4)ccc13"}, {"compound_id": 3449740, "pref_name": "2-(4-BENZYLPHENOXY)ACETALDEHYDE O-SEC-BUTYL OXIME", "inchikey": "ILLZSNPMILUFPB-DEDYPNTBSA-N", "inchi": "InChI=1S/C19H23NO2/c1-3-16(2)22-20-13-14-21-19-11-9-18(10-12-19)15-17-7-5-4-6-8-17/h4-13,16H,3,14-15H2,1-2H3/b20-13+", "smiles": "CCC(C)O\\N=C\\COc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3448740, "pref_name": "(Z)-(4-FLUOROPHENYL)(2-((4-(TRIFLUOROMETHYL)PHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "XONSYICLSFVREU-MEFGMAGPSA-N", "inchi": "InChI=1S/C22H17F4NO2/c1-28-27-21(15-6-10-18(23)11-7-15)20-5-3-2-4-16(20)14-29-19-12-8-17(9-13-19)22(24,25)26/h2-13H,14H2,1H3/b27-21-", "smiles": "CO\\N=C(\\c1ccc(F)cc1)/c2ccccc2COc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3200676, "pref_name": "2-(TRIFLUOROMETHOXY)ANILINE", "inchikey": "ZFCOUBUSGHLCDT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F3NO/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2", "smiles": "FC(F)(F)OC=1C=CC=CC1N"}, {"compound_id": 3455996, "pref_name": "4-NITROBENZYL DIMETHYLCARBAMATE", "inchikey": "QJZHQJPHPSYDCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4/c1-11(2)10(13)16-7-8-3-5-9(6-4-8)12(14)15/h3-6H,7H2,1-2H3", "smiles": "CN(C)C(=O)OCc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3214973, "pref_name": "ZORUBICIN", "inchikey": "FBTUMDXHSRTGRV-ALTNURHMSA-N", "inchi": "InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/b36-16+/t15-,20-,22-,23-,28+,34-/m0/s1", "smiles": "C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/NC(=O)C6=CC=CC=C6)/C)O)N)O"}, {"compound_id": 3452905, "pref_name": "2-[3,5-BIS(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]-5-(3-NITROBENZYLIDENE)-1,3-THIAZOL-4(5H)-ONE", "inchikey": "QMEUHESHMNPMJK-YDZHTSKRSA-N", "inchi": "InChI=1S/C25H16Cl2N4O3S/c26-18-8-4-16(5-9-18)21-14-22(17-6-10-19(27)11-7-17)30(29-21)25-28-24(32)23(35-25)13-15-2-1-3-20(12-15)31(33)34/h1-13,22H,14H2/b23-13+", "smiles": "[O-][N+](=O)c1cccc(\\C=C/2\\SC(=NC2=O)N3N=C(CC3c4ccc(Cl)cc4)c5ccc(Cl)cc5)c1"}, {"compound_id": 3260468, "pref_name": "POLYMER MAINLY COMPOSED OF BUTYL ACRYLATE / ALLYL METHACRYLATE", "inchikey": "GELZPXRWIHMAKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2.C7H12O2/c1-4-5-9-7(8)6(2)3;1-3-5-6-9-7(8)4-2/h4H,1-2,5H2,3H3;4H,2-3,5-6H2,1H3", "smiles": "CCCCOC(=O)C=C.CC(=C)C(=O)OCC=C"}, {"compound_id": 2127779, "pref_name": "PF-04937319", "inchikey": "MASKQITXHVYVFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)", "smiles": "Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1"}, {"compound_id": 3455795, "pref_name": "4,6-DIMETHYL-2-(5-PHENYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL)PYRIMIDINE ", "inchikey": "SMKLPEWGHKHKDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F3N4/c1-10-8-11(2)21-15(20-10)23-13(12-6-4-3-5-7-12)9-14(22-23)16(17,18)19/h3-9H,1-2H3", "smiles": "Cc1cc(C)nc(n1)n2nc(cc2c3ccccc3)C(F)(F)F"}, {"compound_id": 3430547, "pref_name": "2-NONENAL", "inchikey": "BSAIUMLZVGUGKX-BQYQJAHWSA-N", "inchi": "InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+", "smiles": "CCCCCC\\C=C\\C=O"}, {"compound_id": 3438485, "pref_name": "1-[2-(2-CHLORO(3-QUINOLYL))-5-(4-NITROPHENYL)(1,3,4-OXADIAZOLIN-3-YL)]-3-(3-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "BZWJDYDDVOLPJH-MDWZMJQESA-N", "inchi": "InChI=1S/C26H17ClN4O5/c27-24-21(15-18-5-1-2-7-22(18)28-24)26-30(23(33)13-8-16-4-3-6-20(32)14-16)29-25(36-26)17-9-11-19(12-10-17)31(34)35/h1-15,26,32H/b13-8+", "smiles": "Oc1cccc(\\C=C\\C(=O)N2N=C(OC2c3cc4ccccc4nc3Cl)c5ccc(cc5)[N+](=O)[O-])c1"}, {"compound_id": 3241610, "pref_name": "3,4-FURAN-3,4-DIYLDIMETHYL DIACETATE", "inchikey": "BNXMUMXYSWMXEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O5/c1-7(11)14-5-9-3-13-4-10(9)6-15-8(2)12/h3-4H,5-6H2,1-2H3", "smiles": "CC(=O)OCc1cocc1COC(=O)C"}, {"compound_id": 2125975, "pref_name": "BEXAGLIFLOZIN", "inchikey": "BTCRKOKVYTVOLU-SJSRKZJXSA-N", "inchi": "InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1", "smiles": "OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3260900, "pref_name": "3-[(2-AMINOETHYL)AMINO]PROPIONONITRILE, N-(2-AMINOETHYL) DERIVATIVE", "inchikey": "YLFIKUFWZJZACZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N4/c8-2-1-5-11(6-3-9)7-4-10/h1,3-7,9-10H2", "smiles": "NCCN(CCN)CCC#N"}, {"compound_id": 3198579, "pref_name": "SODIUM 2-HEPTYL-2,3-DIHYDRO-3-(2-HYDROXYETHYL)-1H-IMIDAZOLE-1-PROPIONATE", "inchikey": "YIJNRGGQSJNTGE-UHFFFAOYSA-M", "inchi": "InChI=1/C15H28N2O3.Na/c1-2-3-4-5-6-7-14-16(9-8-15(19)20)10-11-17(14)12-13-18;/h10-11,14,18H,2-9,12-13H2,1H3,(H,19,20);/q;+1/p-1", "smiles": "[Na+].O=C([O-])CCN1C=CN(CCO)C1CCCCCCC"}, {"compound_id": 3441440, "pref_name": "4,4'-BIS-[1-(6-CHLORO-3-PYRIDINYLMETHYL)-2-NITROIMINOIMIDAZOLIDIN-3-YLMETHYL]-DIPHENYLMETHANE", "inchikey": "JZJWGYOBTIWNQF-VDUYVMHVSA-N", "inchi": "InChI=1S/C33H32Cl2N10O4/c34-30-11-9-28(18-36-30)22-42-15-13-40(32(42)38-44(46)47)20-26-5-1-24(2-6-26)17-25-3-7-27(8-4-25)21-41-14-16-43(33(41)39-45(48)49)23-29-10-12-31(35)37-19-29/h1-12,18-19H,13-17,20-23H2/b38-32-,39-33-", "smiles": "[O-][N+](=O)\\N=C/1\\N(Cc2ccc(Cc3ccc(CN4CCN(Cc5ccc(Cl)nc5)/C/4=N\\[N+](=O)[O-])cc3)cc2)CCN1Cc6ccc(Cl)nc6"}, {"compound_id": 3439060, "pref_name": "1-(BENZYLCARBAMOYL-METHYL)-3-CARBAMOYL-PYRIDINIUM CHLORIDE", "inchikey": "JPNRZSINCHPRTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O2.ClH/c16-15(20)13-7-4-8-18(10-13)11-14(19)17-9-12-5-2-1-3-6-12;/h1-8,10H,9,11H2,(H2-,16,17,19,20);1H", "smiles": "[Cl-].NC(=O)c1ccc[n+](CC(=O)NCc2ccccc2)c1"}, {"compound_id": 3238597, "pref_name": "PERFLUORO(4-METHYL-3,6-DIOXAOCT-7-ENE)SULFONYL FLUORIDE", "inchikey": "KTCQQCLZUOZFEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F14O4S/c8-1(9)2(10)24-5(15,16)3(11,4(12,13)14)25-6(17,18)7(19,20)26(21,22)23", "smiles": "FC(F)=C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)S(F)(=O)=O)C(F)(F)F"}, {"compound_id": 3427052, "pref_name": "7-METHOXY-3-METHYL-3H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID (3,5-DICHLORO-PYRIDIN-4-YL)-AMIDE ", "inchikey": "KMEZVOBKQOCLHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2N4O2/c1-21-7-19-13-11(23-2)4-3-8(14(13)21)15(22)20-12-9(16)5-18-6-10(12)17/h3-7H,1-2H3,(H,18,20,22)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3c1ncn3C"}, {"compound_id": 3203846, "pref_name": "D-TREHALOSE", "inchikey": "HDTRYLNUVZCQOY-LIZSDCNHSA-N", "inchi": "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1", "smiles": "C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O"}, {"compound_id": 3439700, "pref_name": "N-(3-MERCAPTO-5-(NAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZAMIDE", "inchikey": "QQQCHPWNWJCTDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4OS/c24-18(14-8-2-1-3-9-14)22-23-17(20-21-19(23)25)16-12-6-10-13-7-4-5-11-15(13)16/h1-12H,(H,21,25)(H,22,24)", "smiles": "Sc1nnc(c2cccc3ccccc23)n1NC(=O)c4ccccc4"}, {"compound_id": 3216418, "pref_name": "3-(1-NAPHTHOYL)INDOLE", "inchikey": "QIXQGVQLBPQVOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13NO/c21-19(17-12-20-18-11-4-3-9-15(17)18)16-10-5-7-13-6-1-2-8-14(13)16/h1-12,20H", "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CNC4=CC=CC=C43"}, {"compound_id": 3432169, "pref_name": "ANTHRACENE-9-CARBOXYLIC ACID", "inchikey": "XGWFJBFNAQHLEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)", "smiles": "OC(=O)c1c2ccccc2cc3ccccc13"}, {"compound_id": 3206874, "pref_name": "SODIUM 2-[[4-(BENZYLETHYLAMINO)-M-TOLYL]AZO]BENZOTHIAZOLE-5-SULPHONATE", "inchikey": "HADRWBLRTQKGOR-UHFFFAOYSA-M", "inchi": "InChI=1/C23H22N4O3S2.Na/c1-3-27(15-17-7-5-4-6-8-17)21-11-9-18(13-16(21)2)25-26-23-24-20-14-19(32(28,29)30)10-12-22(20)31-23;/h4-14H,3,15H2,1-2H3,(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=2SC(N=NC3=CC=C(C(=C3)C)N(CC=4C=CC=CC4)CC)=NC2C1"}, {"compound_id": 3193840, "pref_name": "[(O-BROMOPHENOXY)METHYL]OXIRANE", "inchikey": "CFPYDAOUKFUDEY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9BrO2/c10-8-3-1-2-4-9(8)12-6-7-5-11-7/h1-4,7H,5-6H2", "smiles": "BrC=1C=CC=CC1OCC2OC2"}, {"compound_id": 3204622, "pref_name": "SULFAMIDOPYRIN", "inchikey": "VRESBCAKEFFDQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O4S/c1-9-11(13-8-20(17,18)19)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3,(H,17,18,19)", "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCS(=O)(=O)O"}, {"compound_id": 3456646, "pref_name": "N-(3,4,5,6-TETRAHYDROPHTHALOYL)-L-THREONINE", "inchikey": "TXPLUYUNLZADHI-MUWHJKNJSA-N", "inchi": "InChI=1S/C12H15NO5/c1-6(14)9(12(17)18)13-10(15)7-4-2-3-5-8(7)11(13)16/h6,9,14H,2-5H2,1H3,(H,17,18)/t6-,9+/m1/s1", "smiles": "C[C@@H](O)[C@H](N1C(=O)C2=C(CCCC2)C1=O)C(=O)O"}, {"compound_id": 3252586, "pref_name": "SODIUM CALCIUM SILICATE", "inchikey": "DEPUMLCRMAUJIS-UHFFFAOYSA-N", "inchi": "InChI=1S/2Ca.2Na.3O3Si/c;;;;3*1-4(2)3/q2*+2;2*+1;3*-2", "smiles": "[Na+].[Na+].[Ca++].[Ca++].[O-][Si]([O-])=O.[O-][Si]([O-])=O.[O-][Si]([O-])=O"}, {"compound_id": 3258573, "pref_name": "TETRASODIUM 4-AMINO-6-[[4'-[(1,8-DIHYDROXY-3,6-DISULPHONATO-2-NAPHTHYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-5-HYDROXYNAPHTHALENE-1,3-DISULPHONATE", "inchikey": "JTHOTXPCUHZJCW-UHFFFAOYSA-J", "inchi": "InChI=1/C34H27N5O17S4.4Na/c1-55-24-10-15(3-6-20(24)36-38-22-8-5-19-26(58(46,47)48)14-27(59(49,50)51)31(35)30(19)33(22)41)16-4-7-21(25(11-16)56-2)37-39-32-28(60(52,53)54)12-17-9-18(57(43,44)45)13-23(40)29(17)34(32)42;;;;/h3-14,40-42H,35H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C2=C(O)C(N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C=CC=6C(C5O)=C(N)C(=CC6S(=O)(=O)[O-])S(=O)(=O)[O-])C(OC)=C4)=C(C=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 3227010, "pref_name": "4-(4-BUTYLCYCLOHEXYL)PHENYL 4'-PROPYL[1,1'-BI(CYCLOHEXANE)]-4-CARBOXYLATE", "inchikey": "LCOGJPXBBIRCAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H50O2/c1-3-5-7-25-10-14-27(15-11-25)29-20-22-31(23-21-29)34-32(33)30-18-16-28(17-19-30)26-12-8-24(6-4-2)9-13-26/h20-28,30H,3-19H2,1-2H3/t24-,25-,26+,27-,28-,30-", "smiles": "CCCCC1CCC(CC1)C1=CC=C(OC(=O)C2CCC(CC2)C2CCC(CCC)CC2)C=C1"}, {"compound_id": 3211921, "pref_name": "2,3,8-TRICHLORODIBENZOFURAN", "inchikey": "NUNSNNOYACKRIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-1-2-11-7(3-6)8-4-9(14)10(15)5-12(8)16-11/h1-5H", "smiles": "ClC1=CC=C2OC3=CC(Cl)=C(Cl)C=C3C2=C1;Clc1ccc2oc3cc(Cl)c(Cl)cc3c2c1"}, {"compound_id": 3229997, "pref_name": "THIAZINAMIUM", "inchikey": "CDXCCYNINPIWGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N2S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12,14H,13H2,1-4H3/q+1", "smiles": "CC(CN1c2ccccc2Sc2ccccc12)[N+](C)(C)C"}, {"compound_id": 3247168, "pref_name": "MC-(H2)YG", "inchikey": "ZZJCPJLRGNEYDX-DELIWHFPSA-N", "inchi": "InChI=1S/C48H65N7O13/c1-26(22-27(2)38(68-8)24-32-12-10-9-11-13-32)14-19-35-28(3)43(60)52-36(47(64)65)20-21-40(58)55(7)31(6)45(62)50-30(5)44(61)53-37(23-33-15-17-34(56)18-16-33)46(63)54-41(48(66)67)29(4)42(59)49-25-39(57)51-35/h9-17,19,22,27-30,34-38,41,56H,6,18,20-21,23-25H2,1-5,7-8H3,(H,49,59)(H,50,62)(H,51,57)(H,52,60)(H,53,61)(H,54,63)(H,64,65)(H,66,67)/b19-14+,26-22+/t27-,28-,29-,30+,34-,35-,36+,37-,38-,41+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC(CNC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC3=CC[C@@H](O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3233871, "pref_name": "(Z)-4-(OCTADEC-9-EN-1-YL)MORPHOLINE", "inchikey": "OSNVKHBQAYVRFA-KTKRTIGZSA-N", "inchi": "InChI=1/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24-22-20-23/h9-10H,2-8,11-22H2,1H3", "smiles": "O1CCN(CC1)CCCCCCCCC=CCCCCCCCC"}, {"compound_id": 2125407, "pref_name": "TELMISARTAN", "inchikey": "RMMXLENWKUUMAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)", "smiles": "CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1"}, {"compound_id": 3429969, "pref_name": "ETHYL 5-AMINO-4-(4-CHLOROPHENYL)-2-METHYL-6,7,8,9-TETRAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "OVFJYZWCAVHGMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN3O2/c1-3-28-22(27)17-12(2)25-21-19(18(17)13-8-10-14(23)11-9-13)20(24)15-6-4-5-7-16(15)26-21/h8-11H,3-7H2,1-2H3,(H2,24,25,26)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCc3c(N)c2c1c4ccc(Cl)cc4"}, {"compound_id": 3259609, "pref_name": "ISODOMOIC ACID A", "inchikey": "DDAJBUQQWFXHDM-UUYKTWPLSA-N", "inchi": "InChI=1/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4-,9-5+/t10-,11+,13-/s2", "smiles": "CC(=CCC=C(/C)C(O)=O)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O"}, {"compound_id": 3227973, "pref_name": "(2S,3S,4S,5R)-6-(3,5-DIHYDROXY-4-OXO-2-PHENYLCHROMEN-7-YL)OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "RNIDRAZXQJUZTQ-WQUGZTNDSA-N", "inchi": "InChI=1S/C21H18O11/c22-10-6-9(30-21-17(27)14(24)16(26)19(32-21)20(28)29)7-11-12(10)13(23)15(25)18(31-11)8-4-2-1-3-5-8/h1-7,14,16-17,19,21-22,24-27H,(H,28,29)/t14-,16-,17+,19-,21?/m0/s1", "smiles": "c1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O"}, {"compound_id": 3248070, "pref_name": "PHENOL, 4-[(DIMETHYLAMINO)METHYL]-2,6-DIMETHYL-", "inchikey": "LCWKIAHCEIHHJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-8-5-10(7-12(3)4)6-9(2)11(8)13/h5-6,13H,7H2,1-4H3", "smiles": "CN(C)Cc1cc(C)c(O)c(C)c1"}, {"compound_id": 3238918, "pref_name": "ACETAMIDE, N-[4,5-DICHLORO-2-(ETHYLAMINO)PHENYL]-", "inchikey": "SFXFWZPDBVKUOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Cl2N2O/c1-3-13-9-4-7(11)8(12)5-10(9)14-6(2)15/h4-5,13H,3H2,1-2H3,(H,14,15)", "smiles": "CCNc1cc(Cl)c(Cl)cc1NC(=O)C"}, {"compound_id": 3432528, "pref_name": "SID24818122 ", "inchikey": "ALNDHUQPXHHNON-YFHOEESVSA-N", "inchi": "InChI=1S/C10H11ClN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-2,5,7,12H,3-4,6H2/b10-7-", "smiles": "[O-][N+](=O)\\C=C/1\\NCCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3455955, "pref_name": "2-(3,5-DI-TERT-BUTYL-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "XFRUJIICUQLYMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N4/c1-11-9-12(2)19-15(18-11)21-14(17(6,7)8)10-13(20-21)16(3,4)5/h9-10H,1-8H3", "smiles": "Cc1cc(C)nc(n1)n2nc(cc2C(C)(C)C)C(C)(C)C"}, {"compound_id": 3244320, "pref_name": "CERIUM", "inchikey": "GWXLDORMOJMVQZ-UHFFFAOYSA-N", "inchi": "InChI=1/Ce/q+3", "smiles": "[Ce]"}, {"compound_id": 2319177, "pref_name": "NIROGACESTAT", "inchikey": "VFCRKLWBYMDAED-REWPJTCUSA-N", "inchi": "InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1", "smiles": "CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1"}, {"compound_id": 3218171, "pref_name": "TRISODIUM 5-[[2-AMINO-4-[[4-[2-(4-NITRO-2-SULPHONATOPHENYL)VINYL]-3-SULPHONATOPHENYL]AZO]PHENYL]AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "CQWPGUHATDOMSA-QESRTQCZSA-K", "inchi": "InChI=1/C30H22N6O11S3.3Na/c31-25-15-20(12-14-27(25)35-34-26-5-1-4-24-23(26)3-2-6-28(24)48(39,40)41)32-33-21-11-9-18(29(16-21)49(42,43)44)7-8-19-10-13-22(36(37)38)17-30(19)50(45,46)47;;;/h1-17H,31H2,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(C=CC2=CC=C(N=NC3=CC=C(N=NC4=CC=CC=5C4=CC=CC5S(=O)(=O)[O-])C(N)=C3)C=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 2124870, "pref_name": "OXYPHENONIUM BROMIDE", "inchikey": "UKLQXHUGTKWPSR-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H34NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1", "smiles": "CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-]"}, {"compound_id": 3441583, "pref_name": "(E)-13-(ALLYLOXYIMINO)AZACYCLOHEXADECAN-2-ONE", "inchikey": "BDOQBOYIKZFMJF-LVZFUZTISA-N", "inchi": "InChI=1S/C18H32N2O2/c1-2-16-22-20-17-12-9-7-5-3-4-6-8-10-14-18(21)19-15-11-13-17/h2H,1,3-16H2,(H,19,21)/b20-17+", "smiles": "C=CCO\\N=C\\1/CCCCCCCCCCC(=O)NCCC1"}, {"compound_id": 3454083, "pref_name": "N-(2,6-DIMETHYLPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "RNHMEYUGQJIYSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-4-14-13-8-12-11-9(2)6-5-7-10(11)3/h5-8H,4H2,1-3H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1c(C)cccc1C"}, {"compound_id": 3207301, "pref_name": "SODIUM HYDROGEN 4-AMINOPHENYLARSONATE", "inchikey": "OUFRIWNNMFWZTM-UHFFFAOYSA-L", "inchi": "InChI=1/C6H8AsNO3.Na/c8-6-3-1-5(2-4-6)7(9,10)11;/h1-4H,8H2,(H2,9,10,11);/q;+1/p-2", "smiles": "[Na+].Nc1ccc(cc1)[As](=O)([O-])[O-]"}, {"compound_id": 3234355, "pref_name": "ALPHA-METHYLBENZYL ALCOHOL", "inchikey": "WAPNOHKVXSQRPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3", "smiles": "CC(O)c1ccccc1"}, {"compound_id": 3214909, "pref_name": "METHYL ACETATE", "inchikey": "KXKVLQRXCPHEJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3", "smiles": "COC(C)=O"}, {"compound_id": 3214905, "pref_name": "PHOSPHORODIAMIDIC CHLORIDE, TETRAMETHYL-", "inchikey": "WYLQARGYFXBZMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12ClN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3", "smiles": "CN(C)P(=O)(Cl)N(C)C"}, {"compound_id": 3443706, "pref_name": "METHYL 2-(4-METHYL-1,3-DIOXO-2-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLINE-8-SULFONAMIDO)-3-PHENYLPROPANOATE", "inchikey": "WABPFTQCKJZJIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N4O6S/c1-15-24-25(28(35)26(27(24)34)23-16(2)31-33(4)17(23)3)20-14-19(11-12-21(20)30-15)40(37,38)32-22(29(36)39-5)13-18-9-7-6-8-10-18/h6-12,14,22,26,32H,13H2,1-5H3", "smiles": "COC(=O)C(Cc1ccccc1)NS(=O)(=O)c2ccc3nc(C)c4C(=O)C(C(=O)c4c3c2)c5c(C)nn(C)c5C"}, {"compound_id": 3428468, "pref_name": "XANTHOSTIGMINE", "inchikey": "DNSUFPJFKSCBRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N2O5/c1-27-26(30)32-20-8-5-7-18(15-20)17-28(2)13-6-14-31-19-11-12-22-24(16-19)33-23-10-4-3-9-21(23)25(22)29/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,27,30)", "smiles": "CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3C(=O)c4ccccc4Oc3c2)c1"}, {"compound_id": 3207855, "pref_name": "1-PROPANETHIOL, 3-AMINO-", "inchikey": "IYGAMTQMILRCCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2", "smiles": "NCCCS"}, {"compound_id": 3256204, "pref_name": "PHOSPHOROTHIOIC ACID, O-[5-CHLORO-1-(1,1-DIMETHYLETHYL)-1H-1,2,4-TRIAZOL-3-YL] O,O-DIETHYL ESTER", "inchikey": "MBMDOOLFVVYKFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19ClN3O3PS/c1-6-15-18(19,16-7-2)17-9-12-8(11)14(13-9)10(3,4)5/h6-7H2,1-5H3", "smiles": "CCOP(=S)(OCC)Oc1nn(c(Cl)n1)C(C)(C)C"}, {"compound_id": 3454618, "pref_name": "4-CHLORO-N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-OXADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "GMKKBZHJVLVGCL-OBGWFSINSA-N", "inchi": "InChI=1S/C15H11Cl2N3O/c1-20-14(10-2-4-11(16)5-3-10)19-15(21-20)18-13-8-6-12(17)7-9-13/h2-9H,1H3/b18-15+", "smiles": "CN1O\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3ccc(Cl)cc3"}, {"compound_id": 3196445, "pref_name": "6-(HYDROXYMETHYL)-4-PHENYL-3,4-DIHYDRO-2H-CHROMEN-2-OL", "inchikey": "DRPFJHGJDRIHLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O3/c17-10-11-6-7-15-14(8-11)13(9-16(18)19-15)12-4-2-1-3-5-12/h1-8,13,16-18H,9-10H2", "smiles": "OCc1ccc2OC(O)CC(c3ccccc3)c2c1"}, {"compound_id": 3246010, "pref_name": "2-[3-(5,6-DICHLORO-1,3-DIETHYL-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-YLIDENE)PROP-1-ENYL]-3-ETHYL-5-PHENYLBENZOXAZOLIUM IODIDE", "inchikey": "XYPRXZRUKJGQTI-UHFFFAOYSA-M", "inchi": "InChI=1/C29H28Cl2N3O.HI/c1-4-32-24-18-22(30)23(31)19-25(24)33(5-2)28(32)13-10-14-29-34(6-3)26-17-21(15-16-27(26)35-29)20-11-8-7-9-12-20;/h7-19H,4-6H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].ClC=1C=C2C(=CC1Cl)N(C(=CC=CC=3OC4=CC=C(C=C4[N+]3CC)C=5C=CC=CC5)N2CC)CC"}, {"compound_id": 3199878, "pref_name": "APHYLLINE", "inchikey": "YQMWQSMYVPLYDI-SYQHCUMBSA-N", "inchi": "InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12-,13-,14+/m1/s1", "smiles": "O=C1[C@@H]2C[C@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12"}, {"compound_id": 3426541, "pref_name": "7-AMINO-4-METHYLQUINOLIN-2(1H)-ONE ", "inchikey": "MJXYFLJHTUSJGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O/c1-6-4-10(13)12-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3,(H,12,13)", "smiles": "Cc1cc(O)nc2cc(N)ccc12"}, {"compound_id": 3203098, "pref_name": "1,3,4-THIADIAZOLE-2(3H)-THIONE, 5-(METHYLAMINO)-", "inchikey": "JMRAYTPNXKJWAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3S2/c1-4-2-5-6-3(7)8-2/h1H3,(H,4,5)(H,6,7)", "smiles": "CNc1n[nH]c(=S)s1"}, {"compound_id": 3442936, "pref_name": "4-[4-(1H-BENZO[G]PYRAZOLO[3,4-B]QUINOLINE-3-YLAZO-3-METHYL-5-OXO-4,5-DIHYDRO-PYRAZOL-1-YL]-3-METHYL-BENZENESULPHONICACID", "inchikey": "RVTCSOVXZLPIMK-ORIPQNMZSA-N", "inchi": "InChI=1S/C25H19N7O4S/c1-13-9-18(37(34,35)36)7-8-21(13)32-25(33)22(14(2)31-32)27-29-24-19-11-17-10-15-5-3-4-6-16(15)12-20(17)26-23(19)28-30-24/h3-12,22H,1-2H3,(H,26,28,30)(H,34,35,36)/b29-27+", "smiles": "CC1=NN(C(=O)C1N=Nc2n[nH]c3nc4cc5ccccc5cc4cc23)c6ccc(cc6C)S(=O)(=O)O"}, {"compound_id": 3195656, "pref_name": "CIS-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YLMETHYL TOLUENE-P-SULPHONATE", "inchikey": "WAXNIYHZFWRPGS-LAUBAEHRSA-N", "inchi": "InChI=1S/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3/t17-,21+/m0/s1", "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]1CO[C@](CN2C=CN=C2)(O1)C1=C(Cl)C=C(Cl)C=C1"}, {"compound_id": 3248531, "pref_name": "CITRONELLYL ACETATE", "inchikey": "JOZKFWLRHCDGJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3", "smiles": "CC(CCOC(C)=O)CCC=C(C)C"}, {"compound_id": 3246543, "pref_name": "DECARESTRICTINE F", "inchikey": "MXRJZFNJVFPSQN-NQRYBKARSA-N", "inchi": "InChI=1S/C10H12O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6,8-9H,4-5H2,1H3/b3-2-/t6-,8-,9+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@H](O2)/C=CC(=O)CC(=O)O1"}, {"compound_id": 3212475, "pref_name": "2-(ACETYL(2-((1-OXOHEXADECYL)AMINO)ETHYL)AMINO)ETHYL ACETATE", "inchikey": "WQSCZRSBIWNPKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)25-18-19-26(22(2)27)20-21-30-23(3)28/h4-21H2,1-3H3,(H,25,29)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCN(CCOC(=O)C)C(=O)C"}, {"compound_id": 3255309, "pref_name": "3-PYRIDINECARBONITRILE, 1-ETHYL-1,2-DIHYDRO-6-HYDROXY-4-METHYL-5-[(2-NITROPHENYL)AZO]-2-OXO-", "inchikey": "PIXVCSDTGBDWNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N5O4/c1-3-19-14(21)10(8-16)9(2)13(15(19)22)18-17-11-6-4-5-7-12(11)20(23)24/h4-7,17H,3H2,1-2H3/b18-13-", "smiles": "CCN1C(=O)/C(=NNc2ccccc2[N+](=O)[O-])/C(=C(C#N)C1=O)C"}, {"compound_id": 3204185, "pref_name": "3,6,9,12,15,18,21,24,27-NONAOXANONACOSAN-1-OL", "inchikey": "YENAMIVHUIKARM-UHFFFAOYSA-N", "smiles": "CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3435314, "pref_name": "4-METHOXY-BENZOIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "UHPNNXFXLQJBJI-IMDCKVJKSA-N", "inchi": "InChI=1S/C29H26O9/c1-32-19-6-4-15(5-7-19)28(30)38-27-23(33-2)10-17(11-24(27)34-3)25-20-12-22-21(36-14-37-22)9-16(20)8-18-13-35-29(31)26(18)25/h4-7,9-12,18,25-26H,8,13-14H2,1-3H3/t18-,25+,26-/m0/s1", "smiles": "COc1ccc(cc1)C(=O)Oc2c(OC)cc(cc2OC)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3259099, "pref_name": "DIMAGNESIUM PHOSPHATE", "inchikey": "QQFLQYOOQVLGTQ-UHFFFAOYSA-L", "inchi": "InChI=1S/Mg.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2", "smiles": "[Mg++].OP(O)([O-])=O.OP(O)([O-])=O"}, {"compound_id": 3249507, "pref_name": "TRIPHENYLSTANNANE", "inchikey": "NFHRNKANAAGQOH-UHFFFAOYSA-N", "inchi": "InChI=1S/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;", "smiles": "C1=CC=C(C=C1)[SnH](C2=CC=CC=C2)C3=CC=CC=C3"}, {"compound_id": 3440070, "pref_name": "2-(4-BROMOPHENYLAMINO)-N'-(PROPAN-2-YLIDENE)ACETOHYDRAZIDE", "inchikey": "BWENMFZXYDUPIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14BrN3O/c1-8(2)14-15-11(16)7-13-10-5-3-9(12)4-6-10/h3-6,13H,7H2,1-2H3,(H,15,16)", "smiles": "CC(=NNC(=O)CNc1ccc(Br)cc1)C"}, {"compound_id": 3229142, "pref_name": "BENZAMIDE, 4,5-DIBROMO-2-HYDROXY-N-PHENYL-", "inchikey": "NLQGPXRZRKLYEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Br2NO2/c14-10-6-9(12(17)7-11(10)15)13(18)16-8-4-2-1-3-5-8/h1-7,17H,(H,16,18)", "smiles": "Oc1cc(Br)c(Br)cc1C(=O)Nc1ccccc1"}, {"compound_id": 3227618, "pref_name": "1,1'-OXYBIS(3,3-DIMETHYLBUTANE)", "inchikey": "AYMZQSQRCFSZCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O/c1-11(2,3)7-9-13-10-8-12(4,5)6/h7-10H2,1-6H3", "smiles": "CC(C)(C)CCOCCC(C)(C)C"}, {"compound_id": 3452010, "pref_name": "(S)-4-(3-(3-HYDROXYPHENYL)-5-(4-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "NKEKJQNWEALAPL-NRFANRHFSA-N", "inchi": "InChI=1S/C21H19N3O4S/c22-29(27,28)19-10-6-16(7-11-19)24-21(14-4-8-17(25)9-5-14)13-20(23-24)15-2-1-3-18(26)12-15/h1-12,21,25-26H,13H2,(H2,22,27,28)/t21-/m0/s1", "smiles": "NS(=O)(=O)c1ccc(cc1)N2N=C(C[C@H]2c3ccc(O)cc3)c4cccc(O)c4"}, {"compound_id": 3218704, "pref_name": "N-ACETYLBENZIDINE", "inchikey": "DZQXBXZZSKPMDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O/c1-10(17)16-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9H,15H2,1H3,(H,16,17)", "smiles": "CC(=Nc1ccc(cc1)c1ccc(cc1)N)O"}, {"compound_id": 3258265, "pref_name": "CHLOROPHACINONE", "inchikey": "UDHXJZHVNHGCEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H", "smiles": "Clc1ccc(cc1)C(C(=O)C1C(=O)c2ccccc2C1=O)c1ccccc1"}, {"compound_id": 3259938, "pref_name": "(E)-3,7-DIMETHYL-OCTA-1,5,7-TRIEN-3-YL ACETATE", "inchikey": "BTTUBYGGUJLPGO-BQYQJAHWSA-N", "inchi": "InChI=1/C12H18O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6-8H,1-2,9H2,3-5H3", "smiles": "O=C(OC(C=C)(C)CC=CC(=C)C)C"}, {"compound_id": 3452220, "pref_name": "2-(AMINOMETHYLENEAMINO)-4-(4-BROMOPHENYL)-9-METHYL-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "XAAUHEMMCXHMIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15BrN4O/c1-12-2-3-14-6-9-16-18(13-4-7-15(22)8-5-13)17(10-23)21(25-11-24)27-20(16)19(14)26-12/h2-9,11,18H,1H3,(H2,24,25)", "smiles": "Cc1ccc2ccc3C(C(=C(Oc3c2n1)\\N=C\\N)C#N)c4ccc(Br)cc4"}, {"compound_id": 3246396, "pref_name": "1,3-DIHYDRO-5,6-DIAMINO-2H-BENZIMIDAZOL-2-ONE", "inchikey": "BRISYWKBJNSDPL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8N4O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,8-9H2,(H2,10,11,12)", "smiles": "O=C1NC2=CC(N)=C(N)C=C2N1"}, {"compound_id": 3256303, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 10 EO", "inchikey": "ZJZYBEIKMPITJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H76O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-42-17-19-44-21-23-46-25-27-48-29-31-50-33-34-51-32-30-49-28-26-47-24-22-45-20-18-43-16-14-38(41)52-36-37(40)35-39/h37,39-40H,2-36H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3237881, "pref_name": "C9 ALCOHOL, PREDOMINATELY LINEAR, 12 EO", "inchikey": "GDTPOQRXBJXQGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O13/c1-2-3-4-5-6-7-8-10-35-12-14-37-16-18-39-20-22-41-24-26-43-28-30-45-32-33-46-31-29-44-27-25-42-23-21-40-19-17-38-15-13-36-11-9-34/h34H,2-33H2,1H3", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3238189, "pref_name": "METHYL 3-(TRIFLUOROMETHYL)BENZOATE", "inchikey": "QQHNNQCWKYFNAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3", "smiles": "COC(=O)c1cccc(c1)C(F)(F)F"}, {"compound_id": 3224213, "pref_name": "PROSTAGLANDIN A1", "inchikey": "BGKHCLZFGPIKKU-LDDQNKHRSA-N", "inchi": "InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1", "smiles": "CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O"}, {"compound_id": 3235888, "pref_name": "(E)-2-HEXENYL OCTANOATE", "inchikey": "IRUGSDVUJNNIMW-DHZHZOJOSA-N", "inchi": "InChI=1/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h8,11H,3-7,9-10,12-13H2,1-2H3", "smiles": "O=C(OCC=CCCC)CCCCCCC"}, {"compound_id": 3201119, "pref_name": "4-BROMOBUTYROPHENONE", "inchikey": "AUWYVCBOBIRRGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2", "smiles": "BrCCCC(=O)c1ccccc1"}, {"compound_id": 3433504, "pref_name": "(E,E)-ALPHA-(METHOXYIMINO)-N-METHYL-2-[(((1-(6-FLUORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL]PHENYLACETAMIDE", "inchikey": "BSQUJCVECHQEDL-ATXWFHBDSA-N", "inchi": "InChI=1S/C22H22FN3O3/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)25-29-13-16-6-4-5-7-20(16)21(26-28-3)22(27)24-2/h4-10,12H,11,13H2,1-3H3,(H,24,27)/b25-14+,26-21+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1CO\\N=C(/C)\\C2=Cc3ccc(F)cc3C2"}, {"compound_id": 3249871, "pref_name": "1,1-BIS(TERT-BUTYLPEROXY)-3,3,5-TRIMETHYLCYCLOHEXANE", "inchikey": "NALFRYPTRXKZPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O4/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7/h13H,10-12H2,1-9H3", "smiles": "CC1CC(C)(C)CC(C1)(OOC(C)(C)C)OOC(C)(C)C"}, {"compound_id": 3203134, "pref_name": "2-[[4-(MORPHOLINO)PHENYL]AZO]ACETOACETANILIDE", "inchikey": "CPMFUSJRVHGYCR-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22N4O3/c1-15(25)19(20(26)21-16-5-3-2-4-6-16)23-22-17-7-9-18(10-8-17)24-11-13-27-14-12-24/h2-10,19H,11-14H2,1H3,(H,21,26)", "smiles": "O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(C=C2)N3CCOCC3)C(=O)C"}, {"compound_id": 3458351, "pref_name": "4-(3-(4-((1H-PYRROL-2-YL)METHYL)PIPERZINE-1-YL)PROPOXY)-7-METHOXY-3-PHENYL-2H-CHROMEN-2-ONE", "inchikey": "VODKYKFRGQMXRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31N3O4/c1-33-23-10-11-24-25(19-23)35-28(32)26(21-7-3-2-4-8-21)27(24)34-18-6-13-30-14-16-31(17-15-30)20-22-9-5-12-29-22/h2-5,7-12,19,29H,6,13-18,20H2,1H3", "smiles": "COc1ccc2C(=C(C(=O)Oc2c1)c3ccccc3)OCCCN4CCN(Cc5ccc[nH]5)CC4"}, {"compound_id": 3452026, "pref_name": "1-(4-CHLOROBUTYL)-6-NITRO-2-(PERFLUOROETHYL)-1HBENZIMIDAZOLE", "inchikey": "HJXMXUQXBHZVJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClF5N3O2/c14-5-1-2-6-21-10-7-8(22(23)24)3-4-9(10)20-11(21)12(15,16)13(17,18)19/h3-4,7H,1-2,5-6H2", "smiles": "[O-][N+](=O)c1ccc2nc(n(CCCCCl)c2c1)C(F)(F)C(F)(F)F"}, {"compound_id": 3427424, "pref_name": "1,1,1-TRIFLUORO-3-((3-(4-PROPYLPHENOXY)PHENYL)(3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)AMINO)PROPAN-2-OL ", "inchikey": "JOFBQRKQTBTBFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26F7NO3/c1-2-5-18-10-12-21(13-11-18)37-22-8-4-7-20(15-22)35(17-24(36)26(30,31)32)16-19-6-3-9-23(14-19)38-27(33,34)25(28)29/h3-4,6-15,24-25,36H,2,5,16-17H2,1H3", "smiles": "CCCc1ccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)cc1"}, {"compound_id": 3221110, "pref_name": "POLYBROMINATED BIPHENYLS (PBB)", "smiles": "[*]C1=C([*])C([*])=C(C([*])=C1[*])C1=C([*])C([*])=C([*])C([*])=C1[*] |$_R1;;;_R1;;_R1;;;_R1;;_R1;;;_R1;;_R1;;_R1;;_R1;;_R1$,c:1,5,8,12,20,t:16,RG:_R1={Br* |$;_AP1$,lp:0:3|},LOG={_R1:;H;>0}|"}, {"compound_id": 3454809, "pref_name": "5,7-DIISOPROPYL-1,1-DIMETHYL-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "MHTPOHCMKHDFOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28/c1-12(2)14-10-16(13(3)4)15-8-7-9-18(5,6)17(15)11-14/h10-13H,7-9H2,1-6H3", "smiles": "CC(C)c1cc(C(C)C)c2CCCC(C)(C)c2c1"}, {"compound_id": 3197963, "pref_name": "CBS 211 A", "inchikey": "GDDUESKGWJTHLR-ZRDIBKRKSA-N", "inchi": "InChI=1S/C17H18O2S/c1-11(2)15-8-9-16(20-15)12(3)10-13-4-6-14(7-5-13)17(18)19/h4-11H,1-3H3,(H,18,19)/b12-10+", "smiles": "CC(C)c1sc(cc1)C(/C)=C/c2ccc(cc2)C(O)=O"}, {"compound_id": 3226762, "pref_name": "2,3,5,6-TETRAHYDROXY-1,4-BENZOQUINONE, DISODIUM SALT", "inchikey": "SOSMJTGSYNGZAV-UHFFFAOYSA-L", "inchi": "InChI=1/C6H4O6.2Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h7-8,11-12H;;/q;2*+1/p-2", "smiles": "OC1=C(O[Na])C(=O)C(=C(O[Na])C1=O)O"}, {"compound_id": 3232997, "pref_name": "N(1)-ACETYLSULFAMETHOXAZOLE", "inchikey": "WOTJLXVSBKKTTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15(9(2)16)20(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3", "smiles": "CC(=O)N(c1cc(C)on1)S(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3217351, "pref_name": "3,7-DIMETHYL-4,6-OCTADIEN-3-OL", "inchikey": "QLRNLHNEZFMRSR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h6-8,11H,5H2,1-4H3", "smiles": "CCC(C)(O)C=CC=C(C)C"}, {"compound_id": 3430463, "pref_name": "EULATACHROMENE", "inchikey": "QNBPDVUHGIPLIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-12(2)6-5-10-7-9(8-13)3-4-11(10)14-12/h3-7,13H,8H2,1-2H3", "smiles": "CC1(C)Oc2ccc(CO)cc2C=C1"}, {"compound_id": 3221336, "pref_name": "2-[2-[2-[2-(4-NONYLPHENOXY)ETHOXY]ETHOXY]ETHOXY] ETHANOL", "inchikey": "UTXPMECBRCEYCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H40O5/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)28-21-20-27-19-18-26-17-16-25-15-14-24/h10-13,24H,2-9,14-21H2,1H3", "smiles": "CCCCCCCCCc1ccc(OCCOCCOCCOCCO)cc1"}, {"compound_id": 3193983, "pref_name": "5-ETHYLDIHYDRO-5-PHENYL-2-THIOXOPYRIMIDINE-4,6(1H,5H)-DIONE", "inchikey": "GHHFRPRCYQNNDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)", "smiles": "CCC1(C(=O)NC(=S)NC1=O)c1ccccc1"}, {"compound_id": 3210978, "pref_name": "N-ETHYL-N-HYDROXYANILINE", "inchikey": "MSILLSJAIFXEKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-2-9(10)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3", "smiles": "CCN(O)c1ccccc1"}, {"compound_id": 3217313, "pref_name": "BENZENAMINE, 4-(ETHYLSULFONYL)-2-NITRO-", "inchikey": "NAELBNIEPRXPCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O4S/c1-2-15(13,14)6-3-4-7(9)8(5-6)10(11)12/h3-5H,2,9H2,1H3", "smiles": "CCS(=O)(=O)c1cc(c(N)cc1)[N+](=O)[O-]"}, {"compound_id": 3204495, "pref_name": "2',3'-DI-O-ACETYL-5'-DEOXY-5-FLUORO-N4-(PENTYLOXYCARBONYL)CYTIDINE", "inchikey": "WMJHGZFQHPCWQZ-GWBBYGMBSA-N", "inchi": "InChI=1S/C19H26FN3O8/c1-5-6-7-8-28-19(27)22-16-13(20)9-23(18(26)21-16)17-15(31-12(4)25)14(10(2)29-17)30-11(3)24/h9-10,14-15,17H,5-8H2,1-4H3,(H,21,22,26,27)/t10-,14-,15-,17-/m1/s1", "smiles": "CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O"}, {"compound_id": 3212161, "pref_name": "XANTHYLIUM, 3,6-BIS(DIETHYLAMINO)-9-[2-(METHOXYCARBONYL)PHENYL]-, MOLYBDATESILICATE", "inchikey": "CKWBPLIGATTWOU-UHFFFAOYSA-L", "inchi": "InChI=1S/C29H33N2O3.Mo.HO3Si.2H2O.2O/c1-6-30(7-2)20-14-16-24-26(18-20)34-27-19-21(31(8-3)9-4)15-17-25(27)28(24)22-12-10-11-13-23(22)29(32)33-5;;1-4(2)3;;;;/h10-19H,6-9H2,1-5H3;;1H;2*1H2;;/q+1;+2;-1;;;;/p-2", "smiles": "O[Si]([O-])=O.O[Mo](O)(=O)=O.CCN(CC)C1=CC2=C(C=C1)C(C1=CC=CC=C1C(=O)OC)=C1C=CC(C=C1O2)=[N+](CC)CC"}, {"compound_id": 2126546, "pref_name": "EFLORNITHINE", "inchikey": "VLCYCQAOQCDTCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)", "smiles": "NCCCC(N)(C(=O)O)C(F)F"}, {"compound_id": 3220191, "pref_name": "PHENETHYL NONANOATE", "inchikey": "AFBMLGHBGGLHOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-2-3-4-5-6-10-13-17(18)19-15-14-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3", "smiles": "CCCCCCCCC(=O)OCCc1ccccc1"}, {"compound_id": 3252912, "pref_name": "(2,6-DICHLOROPHENYL)ACETONITRILE", "inchikey": "AOEJUUCUKRUCEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2", "smiles": "Clc1cccc(Cl)c1CC#N"}, {"compound_id": 3235749, "pref_name": "5-BROMOBENZO-1,3-DIOXOLE", "inchikey": "FBOYMIDCHINJKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2", "smiles": "Brc1ccc2OCOc2c1"}, {"compound_id": 3211693, "pref_name": "PYROQUILON", "inchikey": "XRJLAOUDSILTFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2", "smiles": "O=C1CCc2cccc3CCN1c23"}, {"compound_id": 3221695, "pref_name": "1,3-BIS(4-CYANOPHENYL)PROPANE", "inchikey": "AHZMUXQJTGRNHT-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N2O2/c1-17(2,13-3-7-15(8-4-13)20-11-18)14-5-9-16(10-6-14)21-12-19/h3-10H,1-2H3", "smiles": "N#COC1=CC=C(C=C1)C(C2=CC=C(OC#N)C=C2)(C)C"}, {"compound_id": 3219898, "pref_name": "4-FLUOROPHENYLMAGNESIUM BROMIDE", "inchikey": "VVHIGQKWFGKPPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4F.Mg/c7-6-4-2-1-3-5-6;/h2-5H;/q-1;+2", "smiles": "[Mg++]|[C-]1=CC=C(F)C=C1.[Br-]"}, {"compound_id": 3436717, "pref_name": "2-N-ETHOXYPHTHALIMIDO 3-(4-CHLOROPHENYL)-6,6-DIPHENYL-3,3A-DIHYDRO-2H-IMIDAZO[2,1-B]PYRAZOLO[3,4-D][1,3]THIAZOL-7(6H)-ONE", "inchikey": "SUTMPGOUWYQSSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H24ClN5O4S/c35-24-17-15-21(16-18-24)27-28-29(37-38(27)19-20-44-40-30(41)25-13-7-8-14-26(25)31(40)42)39-32(43)34(36-33(39)45-28,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,27-28H,19-20H2", "smiles": "Clc1ccc(cc1)C2C3SC4=NC(C(=O)N4C3=NN2CCON5C(=O)c6ccccc6C5=O)(c7ccccc7)c8ccccc8"}, {"compound_id": 3427277, "pref_name": "1-HYDROXY-3-METHOXYBENZENE", "inchikey": "ASHGTJPOSUFTGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3", "smiles": "COc1cccc(O)c1"}, {"compound_id": 3256446, "pref_name": "3,5-DI-TERT-BUTYLANILINE", "inchikey": "MJKNHXCPGXUEDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,15H2,1-6H3", "smiles": "CC(C)(C)c1cc(cc(N)c1)C(C)(C)C"}, {"compound_id": 3433345, "pref_name": "6-CL-2-PH-D-DIBOA", "inchikey": "VWYGVGARJLUUQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO3/c15-10-6-7-12-11(8-10)16(18)14(17)13(19-12)9-4-2-1-3-5-9/h1-8,13,18H", "smiles": "ON1C(=O)C(Oc2ccc(Cl)cc12)c3ccccc3"}, {"compound_id": 3235770, "pref_name": "2,6-BIS[(DIMETHYLAMINO)METHYL]-4-METHOXYPHENOL", "inchikey": "HIXNUSUJXZDHKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N2O2/c1-14(2)8-10-6-12(17-5)7-11(13(10)16)9-15(3)4/h6-7,16H,8-9H2,1-5H3", "smiles": "COc1cc(CN(C)C)c(O)c(CN(C)C)c1"}, {"compound_id": 3230460, "pref_name": "UNDEC-7-ENOL", "inchikey": "HSSDVVQQUVHRTR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h4-5,12H,2-3,6-11H2,1H3", "smiles": "OCCCCCCC=CCCC"}, {"compound_id": 3438086, "pref_name": "1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-4-(THIOPHENE-2-CARBONYL)-1H-PYRAZOL-3(2H)-ONE", "inchikey": "HIRMVCVCBVIFDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12Cl2N2O3S/c21-12-3-7-14(8-4-12)23-19(26)17(18(25)16-2-1-11-28-16)20(27)24(23)15-9-5-13(22)6-10-15/h1-11,26H", "smiles": "OC1=C(C(=O)c2cccs2)C(=O)N(N1c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3195313, "pref_name": "ETHANOL, 2-[(2-NITROPHENYL)AMINO]-", "inchikey": "LFOUYKNCQNVIGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O3/c11-6-5-9-7-3-1-2-4-8(7)10(12)13/h1-4,9,11H,5-6H2", "smiles": "OCCNc1ccccc1[N+]([O-])=O"}, {"compound_id": 3213940, "pref_name": "DODECANE, 1,1-DIMETHOXY-", "inchikey": "AJUWUYJULVYGRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O2/c1-4-5-6-7-8-9-10-11-12-13-14(15-2)16-3/h14H,4-13H2,1-3H3", "smiles": "CCCCCCCCCCCC(OC)OC"}, {"compound_id": 3225174, "pref_name": "GANIRELIX", "inchikey": "GJNXBNATEDXMAK-RXXWGPEVSA-N", "inchi": "InChI=1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63?,64-,65+,66+,67-,68?/m1/s1", "smiles": "CCNC(NCC)=NCCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)C(Cc4ccc5ccccc5c4)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(NCC)NCC)C(=O)N6CCCC6C(=O)N[C@H](C)C(N)=O;CCNC(NCC)=NCCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)C(Cc4ccc5ccccc5c4)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(NCC)NCC)C(=O)N6CCCC6C(=O)N[C@H](C)C(N)=O.CC(O)=O.CC(O)=O"}, {"compound_id": 3215043, "pref_name": "N-[2-[(2-CYANO-4-NITROPHENYL)AZO]-5-[(PHENYLMETHYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "IHUXCIGEFFMBFE-UHFFFAOYSA-N", "inchi": "InChI=1/C22H18N6O3/c1-15(29)25-22-12-18(24-14-16-5-3-2-4-6-16)7-9-21(22)27-26-20-10-8-19(28(30)31)11-17(20)13-23/h2-12,24H,14H2,1H3,(H,25,29)", "smiles": "N#CC1=CC(=CC=C1N=NC2=CC=C(C=C2NC(=O)C)NCC=3C=CC=CC3)[N+](=O)[O-]"}, {"compound_id": 3248366, "pref_name": "METHACRYLYLCHOLINE", "inchikey": "USFMMZYROHDWPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18NO2/c1-8(2)9(11)12-7-6-10(3,4)5/h1,6-7H2,2-5H3/q+1", "smiles": "CC(=C)C(=O)OCC[N+](C)(C)C"}, {"compound_id": 3216330, "pref_name": "2-[[4-CHLORO-6-(ETHYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-2-METHYLPROPAN-1-OL", "inchikey": "QMTYNRYLLIJMHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16ClN5O/c1-4-11-7-12-6(10)13-8(14-7)15-9(2,3)5-16/h16H,4-5H2,1-3H3,(H2,11,12,13,14,15)", "smiles": "CCNC1=NC(=NC(=N1)Cl)NC(C)(C)CO"}, {"compound_id": 2127764, "pref_name": "PF-03654746", "inchikey": "SXMBKHYDZOCBMT-PPUGGXLSSA-N", "inchi": "InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-", "smiles": "CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1"}, {"compound_id": 3228701, "pref_name": "BASIC RED 22", "inchikey": "PMJXPPBTJCUKGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N6/c1-16(2)11-7-5-10(6-8-11)14-15-12-17(3)9-13-18(12)4/h5-9H,1-4H3/q+1", "smiles": "CN(C)c1ccc(cc1)N=Nc2n(C)nc[n+]2C"}, {"compound_id": 3201631, 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"1,1-DICHLOROPROPANONE", "inchikey": "CSVFWMMPUJDVKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3", "smiles": "CC(=O)C(Cl)Cl"}, {"compound_id": 3245101, "pref_name": "8-ETHYLIDENE-TETRACYCLO[4.4.0.1(2,5).1(7,10)]DODECA-3-ENE", "inchikey": "CSRQAJIMYJHHHQ-WAPJZHGLSA-N", "inchi": "InChI=1S/C14H18/c1-2-8-5-11-7-12(8)14-10-4-3-9(6-10)13(11)14/h2-4,9-14H,5-7H2,1H3/b8-2-", "smiles": "CC=C1CC2CC1C3C2C4CC3C=C4"}, {"compound_id": 3198821, "pref_name": "ALLYL LACTATE", "inchikey": "CYFIHPJVHCCGTF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O3/c1-3-4-9-6(8)5(2)7/h3,5,7H,1,4H2,2H3", "smiles": "O=C(OCC=C)C(O)C"}, {"compound_id": 3450850, "pref_name": "3-TERT-BUTYL-4-CHLORO-1-METHYL-N-(5-(PERFLUOROBUTYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "KLGAZSMYCVTWRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClF9N5OS/c1-11(2,3)7-5(16)6(30(4)29-7)8(31)26-10-28-27-9(32-10)12(17,18)13(19,20)14(21,22)15(23,24)25/h1-4H3,(H,26,28,31)", "smiles": "Cn1nc(c(Cl)c1C(=O)Nc2nnc(s2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3257189, "pref_name": "AZATHIOPRINE", "inchikey": "LMEKQMALGUDUQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)", "smiles": "Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O"}, {"compound_id": 3233582, "pref_name": "BENZENAMINE, 4,4'-[[(4-METHYLPHENYL)SULFONYL]METHYLENE]BIS[N,N-DIMETHYL-", "inchikey": "NXSOUJMPYKVUMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O2S/c1-18-6-16-23(17-7-18)29(27,28)24(19-8-12-21(13-9-19)25(2)3)20-10-14-22(15-11-20)26(4)5/h6-17,24H,1-5H3", "smiles": "CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)S(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3204683, "pref_name": "MIANSERIN N-OXIDE", "inchikey": "VVDXWJOYXVNLLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3", "smiles": "C[N+]1(CCN2c3ccccc3Cc4ccccc4C2C1)[O-]"}, {"compound_id": 3444174, "pref_name": "N-(5-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-HYDROXY-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)METHANESULFONAMIDE HYDROBROMIDE", "inchikey": "LRFLWCZMTGTUEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O3S.BrH/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18;/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16);1H", "smiles": "Br.CS(=O)(=O)Nc1c(O)ccc2C(CCCc12)C3=NCCN3"}, {"compound_id": 3243516, "pref_name": "N-PHENYLPYRIDIN-4-AMINE", "inchikey": "DKQSRQLSDPYGCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11/h1-9H,(H,12,13)", "smiles": "N(c1ccccc1)c1ccncc1"}, {"compound_id": 3227852, "pref_name": "4-NITROPHENYL SULFATE", "inchikey": "JBGHTSSFSSUKLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)", "smiles": "[K+].[O-][N+](=O)c1ccc(O[S]([O-])(=O)=O)cc1"}, {"compound_id": 3196813, "pref_name": "2-ETHYLHEXYL CHLOROFORMATE", "inchikey": "RTGLJCSUKOLTEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17ClO2/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3", "smiles": "CCCCC(CC)COC(Cl)=O"}, {"compound_id": 3221778, "pref_name": "A,A,\u00df,\u00df-TETRAFLUORO-2-METHYLPHENETOLE", "inchikey": "OHXFFMAUQJFAAF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8F4O/c1-6-4-2-3-5-7(6)14-9(12,13)8(10)11/h2-5,8H,1H3", "smiles": "FC(F)C(F)(F)OC=1C=CC=CC1C"}, {"compound_id": 3231507, "pref_name": "PHENAZIN-1-YLAMINE", "inchikey": "QWUFXJHVFNRNCU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9N3/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,13H2", "smiles": "N1=C2C=CC=CC2=NC=3C1=CC=CC3N"}, {"compound_id": 3440755, "pref_name": "PYRIDIN-3-YL-ETHYL-DIPHOSPHATE", "inchikey": "SMIWJXJRPPYIHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO7P2/c9-16(10,11)15-17(12,13)14-5-3-7-2-1-4-8-6-7/h1-2,4,6H,3,5H2,(H,12,13)(H2,9,10,11)", "smiles": "OP(=O)(O)OP(=O)(O)OCCc1cccnc1"}, {"compound_id": 3237105, "pref_name": "2,3-DIBROMO-3-PHENYLPROPIONIC ACID", "inchikey": "FXJWTHBNVZNQQP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)", "smiles": "O=C(O)C(Br)C(Br)C=1C=CC=CC1"}, {"compound_id": 3446055, "pref_name": "(2S,3R)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-3-METHYL-2-(1-PHENETHYL-3-O-TOLYLUREIDO)PENTANAMIDE", "inchikey": "IGOTYFLSDOXJAX-ZCQZVPEASA-N", "inchi": "InChI=1S/C33H46N4O7/c1-7-20(2)26(37(18-17-22-14-9-8-10-15-22)32(40)36-23-16-12-11-13-21(23)3)30(39)35-24(19-25(34)38)27-28(41-6)29-31(42-27)44-33(4,5)43-29/h8-16,20,24,26-29,31H,7,17-19H2,1-6H3,(H2,34,38)(H,35,39)(H,36,40)/t20-,24+,26+,27+,28-,29+,31+/m1/s1", "smiles": "CC[C@@H](C)[C@H](N(CCc1ccccc1)C(=O)Nc2ccccc2C)C(=O)N[C@@H](CC(=O)N)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OC"}, {"compound_id": 2322163, "pref_name": "METHAPYRILENE FUMARATE", "inchikey": "OLGIEIJNOQGBSS-VQYXCCSOSA-N", "inchi": "InChI=1S/2C14H19N3S.3C4H4O4/c2*1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;3*5-3(6)1-2-4(7)8/h2*3-8,11H,9-10,12H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+", "smiles": "CN(C)CCN(Cc1cccs1)c1ccccn1.CN(C)CCN(Cc1cccs1)c1ccccn1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3220504, "pref_name": "NEOGLUCOBRASSICIN (N-METHOXY-3-INDOLMETHYL-GS)", "inchikey": "PKKMITFKYRCCOL-JMZFCNQTSA-N", "smiles": "CON1C=C(C2=CC=CC=C21)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O"}, {"compound_id": 3247910, "pref_name": "5-HYDROXYCULMORIN", "inchikey": "XFKGEQRMYJCXFK-YTAGIEBCSA-N", "inchi": "InChI=1S/C15H26O3/c1-13(2)9(17)5-6-14(3)10-8(16)7-15(14,4)12(18)11(10)13/h8-12,16-18H,5-7H2,1-4H3/t8-,9-,10+,11+,12?,14-,15-/m1/s1", "smiles": "C[C@@]12CC[C@H](C([C@H]3[C@@H]1[C@@H](C[C@@]2(C3O)C)O)(C)C)O"}, {"compound_id": 3458423, "pref_name": "N,N'-(3,3'-(4-BENZYL-5-HYDROXY-2-OXO-6-PHENETHYLDIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)BIS(3,1-PHENYLENE))BIS(5-METHYLPICOLINAMIDE)", "inchikey": "KJSCXVXFOAVQHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H46N6O4/c1-32-19-22-40(48-28-32)45(55)50-38-17-9-15-36(25-38)30-52-42(24-21-34-11-5-3-6-12-34)44(54)43(27-35-13-7-4-8-14-35)53(47(52)57)31-37-16-10-18-39(26-37)51-46(56)41-23-20-33(2)29-49-41/h3-20,22-23,25-26,28-29,42-44,54H,21,24,27,30-31H2,1-2H3,(H,50,55)(H,51,56)", "smiles": "Cc1ccc(nc1)C(=O)Nc2cccc(CN3C(CCc4ccccc4)C(O)C(Cc5ccccc5)N(Cc6cccc(NC(=O)c7ccc(C)cn7)c6)C3=O)c2"}, {"compound_id": 3445366, "pref_name": "1,2-DIPALMITOYL-3BETA-GLUCOSYL GLYCEROL", "inchikey": "DFUALJIUMYYHRG-KWCBQFBESA-N", "inchi": "InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-42,45-47H,3-33H2,1-2H3/t34?,35-,38-,39+,40-,41-/m1/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3229458, "pref_name": "ISOPROPYL 5-OXO-L-PROLINATE", "inchikey": "IZHXNBPKBCUDOZ-LURJTMIESA-N", "inchi": "InChI=1/C8H13NO3/c1-5(2)12-8(11)6-3-4-7(10)9-6/h5-6H,3-4H2,1-2H3,(H,9,10)", "smiles": "O=C(OC(C)C)C1NC(=O)CC1"}, {"compound_id": 3227699, "pref_name": "GUANCIDINE", "inchikey": "VZVGEDRCVUKSEL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14N4/c1-4-7(2,3)11-6(9)10-5-8/h4H2,1-3H3,(H3,9,10,11)", "smiles": "N#CN=C(N)NC(C)(C)CC"}, {"compound_id": 3431927, "pref_name": "N4,N5-DIBUTYL-3-((PYRIDIN-4-YLTHIO)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "CLLGUYKDQXIETK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N4O3S/c1-3-5-9-21-18(24)16-15(13-27-14-7-11-20-12-8-14)23-26-17(16)19(25)22-10-6-4-2/h7-8,11-12H,3-6,9-10,13H2,1-2H3,(H,21,24)(H,22,25)", "smiles": "CCCCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCCC"}, {"compound_id": 3257747, "pref_name": "ISOPENTYL ALCOHOL", "inchikey": "PHTQWCKDNZKARW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3", "smiles": "CC(C)CCO"}, {"compound_id": 3232319, "pref_name": "4-HYDROXY-5-(3P,5P-DIHYDROXYPHENYL)-VALERIC ACID", "inchikey": "QKRQBODPNMXFLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O5/c12-8(1-2-11(15)16)3-7-4-9(13)6-10(14)5-7/h4-6,8,12-14H,1-3H2,(H,15,16)", "smiles": "C(CC(=O)O)C(Cc1cc(cc(c1)O)O)O"}, {"compound_id": 3448002, "pref_name": "N-(2-(5-CHLOROTHIOPHEN-3-YL)ETHYL)-2-CYANO-3,3-DIMETHYLBUTANAMIDE ", "inchikey": "HUKTUGHDUMWFKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClN2OS/c1-13(2,3)10(7-15)12(17)16-5-4-9-6-11(14)18-8-9/h6,8,10H,4-5H2,1-3H3,(H,16,17)", "smiles": "CC(C)(C)C(C#N)C(=O)NCCc1csc(Cl)c1"}, {"compound_id": 3431523, "pref_name": "N-(2-MORPHOLINOETHYL)-11H-INDOLO[3,2-C]QUINOLIN-5-IUM-6-AMINE ", "inchikey": "SETATRHSLPECHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O/c1-3-7-17-15(5-1)19-20(23-17)16-6-2-4-8-18(16)24-21(19)22-9-10-25-11-13-26-14-12-25/h1-8,23H,9-14H2,(H,22,24)", "smiles": "C(CN1CCOCC1)Nc2nc3ccccc3c4[nH]c5ccccc5c24"}, {"compound_id": 3454963, "pref_name": "(1S,2S,5S)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)-5-PROPYLCYCLOPENTANOL", "inchikey": "OKIGMIWWMUOWHE-BQFCYCMXSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-2-3-15-6-7-16(10-14-4-8-17(19)9-5-14)18(15,23)11-22-13-20-12-21-22/h4-5,8-9,12-13,15-16,23H,2-3,6-7,10-11H2,1H3/t15-,16-,18-/m0/s1", "smiles": "CCC[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn3cncn3"}, {"compound_id": 3257451, "pref_name": "5,5-DIETHOXY-4-METHYLPENT-3-EN-1-YNE", "inchikey": "DERQCIKRSQWNOA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-5-8-9(4)10(11-6-2)12-7-3/h1,8,10H,6-7H2,2-4H3", "smiles": "C#CC=C(C)C(OCC)OCC"}, {"compound_id": 3228715, "pref_name": "DIACETOXYSCIRPENOL", "inchikey": "AUGQEEXBDZWUJY-NMAPUUFXSA-N", "inchi": "InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1", "smiles": "CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C"}, {"compound_id": 3198724, "pref_name": "1-MERCAPTOPROPAN-2-OL", "inchikey": "FETFXNFGOYOOSP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8OS/c1-3(4)2-5/h3-5H,2H2,1H3", "smiles": "OC(C)CS"}, {"compound_id": 3431985, "pref_name": "2-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(4-CHLOROPHENYL)ACETAMIDE ", "inchikey": "HCWOQWPNMHAWMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN6O2S/c18-11-5-7-12(8-6-11)19-15(25)10-27-17-22-21-16(26-17)9-24-14-4-2-1-3-13(14)20-23-24/h1-8H,9-10H2,(H,19,25)", "smiles": "Clc1ccc(NC(=O)CSc2oc(Cn3nnc4ccccc34)nn2)cc1"}, {"compound_id": 3216814, "pref_name": "<U+03B3>-OXO-A-PHENYLBENZENEBUTYRONITRILE", "inchikey": "JRWUFQJVJGKCCT-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13NO/c17-12-15(13-7-3-1-4-8-13)11-16(18)14-9-5-2-6-10-14/h1-10,15H,11H2", "smiles": "N#CC(C=1C=CC=CC1)CC(=O)C=2C=CC=CC2"}, {"compound_id": 2324903, "pref_name": "O-(2-FLUOROETHYL)-L-TYROSINE F-18", "inchikey": "QZZYPHBVOQMBAT-LRAGLOQXSA-N", "inchi": "InChI=1S/C11H14FNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1/i12-1", "smiles": "N[C@@H](Cc1ccc(OCC[18F])cc1)C(=O)O"}, {"compound_id": 3249711, "pref_name": "DOTRIACONTYL ACRYLATE", "inchikey": "KDGKWTUPVIYBIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H68O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37-35(36)4-2/h4H,2-3,5-34H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 2127156, "pref_name": "LECOZOTAN", "inchikey": "NRPQELCNMADTOZ-OAQYLSRUSA-N", "inchi": "InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m1/s1", "smiles": "C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1"}, {"compound_id": 3436714, "pref_name": "(2-(2-METHOXYPHENYL)ETHYLIDENE)HYDRAZINE", "inchikey": "MVQBSEWKWGBGJY-YRNVUSSQSA-N", "inchi": "InChI=1S/C9H12N2O/c1-12-9-5-3-2-4-8(9)6-7-11-10/h2-5,7H,6,10H2,1H3/b11-7+", "smiles": "COc1ccccc1C\\C=N\\N"}, {"compound_id": 3241370, "pref_name": "2-HYDROXYETHYL ACETOACETATE", "inchikey": "HBVWZQCLPFPSCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-5(8)4-6(9)10-3-2-7/h7H,2-4H2,1H3", "smiles": "CC(=O)CC(=O)OCCO"}, {"compound_id": 3222916, "pref_name": "ETHYL 1-BENZYL-3-OXOPIPERIDINE-4-CARBOXYLATE", "inchikey": "JYFGIESQUYQLGM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19NO3/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3", "smiles": "O=C(OCC)C1C(=O)CN(CC=2C=CC=CC2)CC1"}, {"compound_id": 3205533, "pref_name": "RHODINE G7", "inchikey": "VMMFVPSMUQFRIC-FIWAJVDCSA-N", "inchi": "InChI=1S/C34H34N4O7/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23/h6,11-14,16,20,35,38H,1,7-10H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)/b23-11?,24-11-,25-12-,26-13?,27-12?,28-13-,32-21?,33-21-/t16-,20-/m0/s1", "smiles": "CCc1c2[nH]c(C=c3[nH]c(=CC4=NC(=C(CC(=O)O)C5=NC(=C2)C(=C5C(=O)O)C)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3C=C)c1C=O"}, {"compound_id": 3456108, "pref_name": "TRANS-(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-STYRYLPHENYL)ACETAMIDE", "inchikey": "UWLBCXUSVTXZCJ-UBZACWCHSA-N", "inchi": "InChI=1S/C18H18N2O2/c1-19-18(21)17(20-22-2)16-11-7-6-10-15(16)13-12-14-8-4-3-5-9-14/h3-13H,1-2H3,(H,19,21)/b13-12+,20-17+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1\\C=C\\c2ccccc2"}, {"compound_id": 3232501, "pref_name": "ACETOCHLOR OA", "inchikey": "OTKTUNJJKYTOFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)", "smiles": "CCOCN(C(=O)C(O)=O)c1c(C)cccc1CC"}, {"compound_id": 3254180, "pref_name": "(1-METHYLETHYLIDENE)BIS[4,1-PHENYLENEOXY(2-HYDROXY-3,1-PROPANEDIYL)] DIACRYLATE", "inchikey": "VZTQQYMRXDUHDO-UHFFFAOYSA-N", "inchi": "InChI=1/C27H32O8/c1-5-25(30)34-17-21(28)15-32-23-11-7-19(8-12-23)27(3,4)20-9-13-24(14-10-20)33-16-22(29)18-35-26(31)6-2/h5-14,21-22,28-29H,1-2,15-18H2,3-4H3", "smiles": "O=C(OCC(O)COC1=CC=C(C=C1)C(C2=CC=C(OCC(O)COC(=O)C=C)C=C2)(C)C)C=C"}, {"compound_id": 3239000, "pref_name": "2-[2-(2,6-DICHLOROANILINO)-5-SULFOOXYPHENYL]ACETIC ACID", "inchikey": "INWWIJJNGBIMAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO6S/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(23-24(20,21)22)6-8(12)7-13(18)19/h1-6,17H,7H2,(H,18,19)(H,20,21,22)", "smiles": "c1cc(c(c(c1)Cl)Nc1ccc(cc1CC(=O)O)OS(=O)(=O)O)Cl"}, {"compound_id": 2126399, "pref_name": "DAREXABAN", "inchikey": "IJNIQYINMSGIPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)", "smiles": "COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1"}, {"compound_id": 3437391, "pref_name": "2-(8-METHYL-4-OXO-3-(3,4,5-TRIMETHOXYBENZYLIDENE)-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "ZGLHENKSVWKMOF-OVCLIPMQSA-N", "inchi": "InChI=1S/C22H23NO6/c1-13-6-5-7-16-20(13)23(12-19(24)25)11-15(21(16)26)8-14-9-17(27-2)22(29-4)18(10-14)28-3/h5-10H,11-12H2,1-4H3,(H,24,25)/b15-8+", "smiles": "COc1cc(\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O)cc(OC)c1OC"}, {"compound_id": 2126971, "pref_name": "IDAZOXAN", "inchikey": "HPMRFMKYPGXPEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)", "smiles": "c1ccc2c(c1)OCC(C1=NCCN1)O2"}, {"compound_id": 3240678, "pref_name": "YM218", "inchikey": "VDUUABBYYOPFAW-WMMMYUQOSA-N", "inchi": "InChI=1S/C35H38F2N4O4/c1-24-28(15-22-45-24)33(43)38-26-11-9-25(10-12-26)34(44)41-21-16-35(36,37)30(29-7-3-4-8-31(29)41)23-32(42)40-19-13-27(14-20-40)39-17-5-2-6-18-39/h3-4,7-12,15,22-23,27H,2,5-6,13-14,16-21H2,1H3,(H,38,43)/b30-23-", "smiles": "CC1=C(C=CO1)C(=O)NC2=CC=C(C=C2)C(=O)N3CCC(C(=CC(=O)N4CCC(CC4)N5CCCCC5)C6=CC=CC=C63)(F)F"}, {"compound_id": 3228828, "pref_name": "1,1-BIS(HYDROXYMETHYL)CYCLOPROPANE", "inchikey": "YAINYZJQSQEGND-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c6-3-5(4-7)1-2-5/h6-7H,1-4H2", "smiles": "OCC1(CO)CC1"}, {"compound_id": 3437501, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(3-METHYLPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "FJGUPJRDHIAFBH-QNEJGDQOSA-N", "inchi": "InChI=1S/C29H27ClN4O2/c1-20-7-5-9-23(17-20)31-32-28-26(21-11-13-25(36-2)14-12-21)19-27(35)34(24-10-6-8-22(30)18-24)29(28)33-15-3-4-16-33/h5-14,17-19H,3-4,15-16H2,1-2H3/b32-31+", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2N=Nc3cccc(C)c3)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3206935, "pref_name": "DISODIUM 7-[(3-AMINOBENZOYL)AMINO]-4-HYDROXY-3-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "FXHTUQLHYNKIPD-UHFFFAOYSA-L", "inchi": "InChI=1/C29H22N6O8S2.2Na/c30-19-3-1-2-17(14-19)29(37)31-23-10-13-25-18(15-23)16-26(45(41,42)43)27(28(25)36)35-34-21-6-4-20(5-7-21)32-33-22-8-11-24(12-9-22)44(38,39)40;;/h1-16,36H,30H2,(H,31,37)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])C=C3)C2O)S(=O)(=O)[O-])C=5C=CC=C(N)C5"}, {"compound_id": 3235002, "pref_name": "MINOCROMIL", "inchikey": "RMPRGCBYQSAAAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O6/c1-3-4-8-15-9(11(19-2)6-12(20-15)17(22)23)5-10-13(21)7-14(18(24)25)26-16(8)10/h5-7H,3-4H2,1-2H3,(H,19,20)(H,22,23)(H,24,25)", "smiles": "CCCc1c2OC(=CC(=O)c2cc3c(NC)cc(nc13)C(O)=O)C(O)=O"}, {"compound_id": 3197836, "pref_name": "ETHANE, 1-BROMO-2-ETHOXY-", "inchikey": "MMYKTRPLXXWLBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9BrO/c1-2-6-4-3-5/h2-4H2,1H3", "smiles": "CCOCCBr"}, {"compound_id": 2124561, "pref_name": "MEBUTAMATE", "inchikey": "LEROTMJVBFSIMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)", "smiles": "CCC(C)C(C)(COC(N)=O)COC(N)=O"}, {"compound_id": 3448075, "pref_name": "5-METHYLBENZO[C][1,2,5]OXADIAZOLE 1-OXIDE", "inchikey": "HCWVKDOCXDWFEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O2/c1-5-2-3-7-6(4-5)8-11-9(7)10/h2-4H,1H3", "smiles": "Cc1ccc2c(c1)no[n+]2[O-]"}, {"compound_id": 3252825, "pref_name": "DIHYDROTHEBAINE", "inchikey": "XJZOLKDBHJPTAT-ATNYCFDYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4,6-7,12-13,18H,5,8-10H2,1-3H3/t12-,13+,18-,19-/m0/s1", "smiles": "COC1=CC[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5"}, {"compound_id": 3234238, "pref_name": "4-PHENYLCYCLOHEXAN-1-OL", "inchikey": "YVVUSIMLVPJXMY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11-13H,6-9H2", "smiles": "OC1CCC(CC1)c2ccccc2"}, {"compound_id": 3443213, "pref_name": "1-(2,6-DIFLUOROPHENYL)-7-(4-ETHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "BIZVIHXIVGYPKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F2N3O3/c1-2-25-8-10-26(11-9-25)14-6-7-15-19(12-14)27(13-16(21(15)28)22(29)30)20-17(23)4-3-5-18(20)24/h3-7,12-13H,2,8-11H2,1H3,(H,29,30)", "smiles": "CCN1CCN(CC1)c2ccc3C(=O)C(=CN(c3c2)c4c(F)cccc4F)C(=O)O"}, {"compound_id": 3216819, "pref_name": "METHYL TETRAHYDRO-5-METHYL-4-OXO-3-FUROATE", "inchikey": "WUAVQXXNANXZAV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O4/c1-4-6(8)5(3-11-4)7(9)10-2/h4-5H,3H2,1-2H3", "smiles": "O=C(OC)C1C(=O)C(OC1)C"}, {"compound_id": 3240711, "pref_name": "5,5,7-TRIMETHYLTRICYCLO[6.4.0.02,7]DODECAN-3-OL", "inchikey": "DGSPVRDUQBYTCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-14(2)8-12(16)13-10-6-4-5-7-11(10)15(13,3)9-14/h10-13,16H,4-9H2,1-3H3", "smiles": "CC1(C)CC(O)C2C3CCCCC3C2(C)C1"}, {"compound_id": 3440520, "pref_name": "PROSULFURON", "inchikey": "LTUNNEGNEKBSEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)", "smiles": "COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1"}, {"compound_id": 3194008, "pref_name": "N-METHYL-N-(2-HYDROXYETHYL)PERFLUOROOCTANESULFONAMIDE", "inchikey": "PLGACQRCZCVKGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F17NO3S/c1-29(2-3-30)33(31,32)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h30H,2-3H2,1H3", "smiles": "C(N([S](C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)C)CO"}, {"compound_id": 3445316, "pref_name": "5-(MORPHOLINOMETHYLENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "RLULKMKEGYFYFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3O4/c13-7-6(8(14)11-9(15)10-7)5-12-1-3-16-4-2-12/h5H,1-4H2,(H2,10,11,13,14,15)", "smiles": "O=C1NC(=O)C(=CN2CCOCC2)C(=O)N1"}, {"compound_id": 3454648, "pref_name": "2-(4-BROMOPHENYL)TETRAHYDRO-[1,2,4]TRIAZOLO[1,2-A][1,2]DIAZEPINE-1,3(2H,5H)-DITHIONE", "inchikey": "CUZOSVZQNXULTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14BrN3S2/c14-10-4-6-11(7-5-10)17-12(18)15-8-2-1-3-9-16(15)13(17)19/h4-7H,1-3,8-9H2", "smiles": "Brc1ccc(cc1)N2C(=S)N3CCCCCN3C2=S"}, {"compound_id": 3441211, "pref_name": "N'-BENZOYL-N'-[(TERT-BUTOXY)SULFANYL]-N-TERT-BUTYLBENZOHYDRAZIDE", "inchikey": "SIVLBDFBVHHXMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O3S/c1-21(2,3)23(19(25)17-13-9-7-10-14-17)24(28-27-22(4,5)6)20(26)18-15-11-8-12-16-18/h7-16H,1-6H3", "smiles": "CC(C)(C)OSN(N(C(=O)c1ccccc1)C(C)(C)C)C(=O)c2ccccc2"}, {"compound_id": 3253546, "pref_name": "1-SEC-BUTYL-3-NITROBENZENE", "inchikey": "XOLORNDFLIOCMW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO2/c1-3-8(2)9-5-4-6-10(7-9)11(12)13/h4-8H,3H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=CC(=C1)C(C)CC"}, {"compound_id": 2323904, "pref_name": "LEVOMEFOLIC ACID", "inchikey": "ZNOVTXRBGFNYRX-STQMWFEESA-N", "inchi": "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1", "smiles": "CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1"}, {"compound_id": 3250496, "pref_name": "4-METHYLNICOTINAMIDE", "inchikey": "SXKLOQCGXUTBNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c1-5-2-3-9-4-6(5)7(8)10/h2-4H,1H3,(H2,8,10)", "smiles": "Cc1c(cncc1)C(=O)N"}, {"compound_id": 3256392, "pref_name": "IMINOPHENIMIDE", "inchikey": "ANPJDCDLXKNSPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)11(16)14-10(15)8-13-12/h3-7,13H,2,8H2,1H3,(H,14,15,16)", "smiles": "CCC1(NCC(=O)NC1=O)c2ccccc2"}, {"compound_id": 3248245, "pref_name": "4-((((2-AMINO-6-CHLOROPHENYL)METHYL)METHYLAMINO)ACETYL)MORPHOLINE", "inchikey": "XOVFORNMFWVHSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20ClN3O2/c1-17(9-11-12(15)3-2-4-13(11)16)10-14(19)18-5-7-20-8-6-18/h2-4H,5-10,16H2,1H3", "smiles": "CN(CC(=O)N1CCOCC1)Cc1c(N)cccc1Cl"}, {"compound_id": 3434008, "pref_name": "(5-(2-BROMOPHENYL)FURAN-2-YL)METHYL 2,6-DIFLUOROBENZOYLCARBAMATE", "inchikey": "CFIRKYWGPYVLIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12BrF2NO4/c20-13-5-2-1-4-12(13)16-9-8-11(27-16)10-26-19(25)23-18(24)17-14(21)6-3-7-15(17)22/h1-9H,10H2,(H,23,24,25)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)OCc2oc(cc2)c3ccccc3Br"}, {"compound_id": 3214267, "pref_name": "BENZYL METHYL ETHER", "inchikey": "GQKZBCPTCWJTAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3", "smiles": "COCc1ccccc1"}, {"compound_id": 3200332, "pref_name": "[2-[4-(DIMETHYLAMINO)BENZYLIDENE]BENZO[B]THIEN-3(2H)-YLIDENE]MALONONITRILE S,S-DIOXIDE", "inchikey": "BTGAHPUNNUXDLW-ODLFYWEKSA-M", "inchi": "InChI=1S/C20H17N3O2S/c1-23(2)16-9-7-14(8-10-16)11-19-20(15(12-21)13-22)17-5-3-4-6-18(17)26(19,24)25/h3-11,24-25H,1-2H3/p-1/b19-11-", "smiles": "CN(C)c1ccc(cc1)C=C/2C(c3ccccc3[S]2([O-])[O-])=C(C#N)C#N"}, {"compound_id": 3453204, "pref_name": "3-((4-((BENZO[D][1,3]DIOXOL-5-YL)METHYL)PIPERAZINE-1-YL)METHYL)-5(PYRIDINE-4-YL)-1,3,4-OXADIAZOLE-2(3H)THIONE", "inchikey": "XWAAMNNJSLUBIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N5O3S/c29-20-25(22-19(28-20)16-3-5-21-6-4-16)13-24-9-7-23(8-10-24)12-15-1-2-17-18(11-15)27-14-26-17/h1-6,11H,7-10,12-14H2", "smiles": "S=C1OC(=NN1CN2CCN(Cc3ccc4OCOc4c3)CC2)c5ccncc5"}, {"compound_id": 3442529, "pref_name": "3-(4-METHOXYPHENYL)-1-METHYL-1-[3-PHENYL-3-(4-TRIFLUOROMETHYL-PHENOXY)-PROPYL]-THIOUREA", "inchikey": "IRSGUAXXXDJQIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25F3N2O2S/c1-30(24(33)29-20-10-14-21(31-2)15-11-20)17-16-23(18-6-4-3-5-7-18)32-22-12-8-19(9-13-22)25(26,27)28/h3-15,23H,16-17H2,1-2H3,(H,29,33)", "smiles": "COc1ccc(NC(=S)N(C)CCC(Oc2ccc(cc2)C(F)(F)F)c3ccccc3)cc1"}, {"compound_id": 2125429, "pref_name": "TESTOSTERONE", "inchikey": "MUMGGOZAMZWBJJ-DYKIIFRCSA-N", "inchi": "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O"}, {"compound_id": 2124650, "pref_name": "METHYLPREDNISOLONE SODIUM SUCCINATE", "inchikey": "FQISKWAFAHGMGT-SGJOWKDISA-M", "inchi": "InChI=1S/C26H34O8.Na/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24;/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31);/q;+1/p-1/t14-,16-,17-,19-,23+,24-,25-,26-;/m0./s1", "smiles": "C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)[O-])[C@@]2(C)C=CC(=O)C=C12.[Na+]"}, {"compound_id": 3459663, "pref_name": "3-(5-CHLORO-1H-INDOL-3-YL)-N-((5-CHLORO-1H-INDOL-3-YL)METHYL)PROPANAMIDE", "inchikey": "LDTHATWVRMFRTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17Cl2N3O/c21-14-2-4-18-16(7-14)12(9-23-18)1-6-20(26)25-11-13-10-24-19-5-3-15(22)8-17(13)19/h2-5,7-10,23-24H,1,6,11H2,(H,25,26)", "smiles": "Clc1ccc2[nH]cc(CCC(=O)NCc3c[nH]c4ccc(Cl)cc34)c2c1"}, {"compound_id": 2322339, "pref_name": "UPAMOSTAT", "inchikey": "HUASEDVYRABWCV-NDEPHWFRSA-N", "inchi": "InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m0/s1", "smiles": "CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N\\O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1"}, {"compound_id": 3441953, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-N'-(4-CHLOROPHENOXY)SULFANYL-BENZOHYDRAZIDE", "inchikey": "ZEBNOMNISJXNLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23ClN2O3S/c1-24(2,3)26(22(28)18-10-6-4-7-11-18)27(23(29)19-12-8-5-9-13-19)31-30-21-16-14-20(25)15-17-21/h4-17H,1-3H3", "smiles": "CC(C)(C)N(N(SOc1ccc(Cl)cc1)C(=O)c2ccccc2)C(=O)c3ccccc3"}, {"compound_id": 3212189, "pref_name": "DIMETHYL ASPART IC ACID", "inchikey": "AXWJKQDGIVWVEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO4/c1-7(2)4(6(10)11)3-5(8)9/h4H,3H2,1-2H3,(H,8,9)(H,10,11)", "smiles": "CN(C)C(CC(O)=O)C(O)=O"}, {"compound_id": 3430745, "pref_name": "5,6-DIMETHOXY-2-(4-(PYRROLIDIN-1-YLMETHYL)BENZYLIDENE)-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "AWHGPQJIJPFEKM-YBFXNURJSA-N", "inchi": "InChI=1S/C23H25NO3/c1-26-21-13-18-12-19(23(25)20(18)14-22(21)27-2)11-16-5-7-17(8-6-16)15-24-9-3-4-10-24/h5-8,11,13-14H,3-4,9-10,12,15H2,1-2H3/b19-11+", "smiles": "COc1cc2C\\C(=C/c3ccc(CN4CCCC4)cc3)\\C(=O)c2cc1OC"}, {"compound_id": 3228930, "pref_name": "OPC 31260", "inchikey": "WRNXUQJJCIZICJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)", "smiles": "CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c4ccccc14"}, {"compound_id": 3249170, "pref_name": "1H-BENZIMIDAZOLIUM, 2-[3-[1,3-DIHYDRO-1-METHYL-3-(3-SULFOPROPYL)-5-(TRIFLUOROMETHYL)-2H-BENZIMIDAZOL-2-YLIDENE]-1-PROPENYL]-1-METHYL-3-(3-SULFOPROPYL)-5-(TRIFLUOROMETHYL)-, INNER SALT, SODIUM SALT", "inchikey": "IUNMFJCYRMCJST-UHFFFAOYSA-M", "inchi": "InChI=1S/C27H28F6N4O6S2/c1-34-20-10-8-18(26(28,29)30)16-22(20)36(12-4-14-44(38,39)40)24(34)6-3-7-25-35(2)21-11-9-19(27(31,32)33)17-23(21)37(25)13-5-15-45(41,42)43/h3,6-11,16-17H,4-5,12-15H2,1-2H3,(H-,38,39,40,41,42,43)/p+1", "smiles": "[Na+].Cn1/c(=CC=Cc2[n+](CCCS(=O)(=O)[O-])c3c(ccc(c3)C(F)(F)F)n2C)/n(CCCS(=O)(=O)[O-])c2c1ccc(c2)C(F)(F)F"}, {"compound_id": 3442709, "pref_name": "5-(2'-PHENYL-1H-INDOL-3'-YL)DITETRAZOLO[1,5-A", "inchikey": "SHTPKMACJYGLOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H10N10/c20-10-13-17(28-19(23-25-26-28)29-18(13)22-24-27-29)15-12-8-4-5-9-14(12)21-16(15)11-6-2-1-3-7-11/h1-9,21H", "smiles": "N#Cc1c(c2c([nH]c3ccccc23)c4ccccc4)n5nnnc5n6nnnc16"}, {"compound_id": 3450207, "pref_name": "METHYL 2-(1,3-DIOXOISOINDOLIN-2-YLOXY)PROPANOATE", "inchikey": "OJPDWUYTGIKAMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO5/c1-7(12(16)17-2)18-13-10(14)8-5-3-4-6-9(8)11(13)15/h3-7H,1-2H3", "smiles": "COC(=O)C(C)ON1C(=O)c2ccccc2C1=O"}, {"compound_id": 3248871, "pref_name": "TRIDECANE, 1,1'-[METHYLENEBIS(OXY)]BIS-", "inchikey": "HUORXJRUKHMTDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-27-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3", "smiles": "CCCCCCCCCCCCCOCOCCCCCCCCCCCCC"}, {"compound_id": 3451200, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-N,N-DIMETHYL-4-OXO-3H-IMIDAZO[4,5-C]PYRIDINE-5(4H)-CARBOXAMIDE", "inchikey": "WZAMLFVPDWZIST-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N8O2/c1-4-5-10-23-28-22-15-16-34(27(37)33(2)3)26(36)24(22)35(23)17-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-29-31-32-30-25/h6-9,11-16H,4-5,10,17H2,1-3H3,(H,29,30,31,32)", "smiles": "CCCCc1nc2C=CN(C(=O)N(C)C)C(=O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3219595, "pref_name": "N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-HEPTADECAFLUOROUNDECYL)IODOACETAMIDE", "inchikey": "MFTQISGNRWTJNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F17INO/c14-6(15,2-1-3-32-5(33)4-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-4H2,(H,32,33)", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCNC(=O)CI"}, {"compound_id": 3247077, "pref_name": "C.I. ACID ORANGE 10", "inchikey": "AISAHCWGHHGKRJ-FBMGVBCBSA-N", "inchi": "InChI=1S/C16H12N2O7S2.2Na/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;/h1-9,17H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-16+;;", "smiles": "[Na+].[Na+].[O-][S](=O)(=O)c1cc2C=CC(=O)C(=N/Nc3ccccc3)c2c(c1)[S]([O-])(=O)=O"}, {"compound_id": 3239052, "pref_name": "BENZENESULFONIC ACID, 2,4-DIAMINO-5-[(2-HYDROXY-5-NITROPHENYL)AZO]-, MONOSODIUM SALT", "inchikey": "QHMUUKSTOXAOST-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H11N5O6S/c13-7-4-8(14)12(24(21,22)23)5-9(7)15-16-10-3-6(17(19)20)1-2-11(10)18/h1-5,15H,13-14H2,(H,21,22,23)/b16-10-", "smiles": "[Na+].Nc1cc(N)c(cc1NN=C1C=C(C=CC1=O)[N+](=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3428047, "pref_name": "PYRIDIN-3-YLMETHYL 4-(PHENYLCARBAMOYL)BENZYLCARBAMATE ", "inchikey": "BRGUSLXEIGNKCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O3/c25-20(24-19-6-2-1-3-7-19)18-10-8-16(9-11-18)14-23-21(26)27-15-17-5-4-12-22-13-17/h1-13H,14-15H2,(H,23,26)(H,24,25)", "smiles": "O=C(NCc1ccc(cc1)C(=O)Nc2ccccc2)OCc3cccnc3"}, {"compound_id": 3243316, "pref_name": "TETRABUTYLTHIURAM DISULFIDE", "inchikey": "PGAXJQVAHDTGBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36N2S4/c1-5-9-13-19(14-10-6-2)17(21)23-24-18(22)20(15-11-7-3)16-12-8-4/h5-16H2,1-4H3", "smiles": "CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC"}, {"compound_id": 3224841, "pref_name": "N-[(2-CHLORO-1,3-THIAZOL-5-YL)METHYL]-N'-METHYLUREA", "inchikey": "MGFSUYNSKZUJOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClN3OS/c1-8-6(11)10-3-4-2-9-5(7)12-4/h2H,3H2,1H3,(H2,8,10,11)", "smiles": "CNC(=O)NCc1cnc(Cl)s1"}, {"compound_id": 3258756, "pref_name": "CADMIUM, (BENZENAMINE)BIS(2-HYDROXYPROPANOATO-O1,O2)-", "inchikey": "CIBACMXCZPCRHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N.Cd/c7-6-4-2-1-3-5-6;/h1-5,7H;/q-1;+1", "smiles": "[Cd]|[NH-]c1ccccc1.CC(O)C([O-])=O"}, {"compound_id": 3205223, "pref_name": "2-HEPTYN-1-OL", "inchikey": "OGDYROFIIXDTQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-4,7H2,1H3", "smiles": "CCCCC#CCO"}, {"compound_id": 3446606, "pref_name": "N-ACETYL-3-SEC-BUTYL-N-(4-(4-CYANOPHENOXY)BENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "OIZMVUYOPOJCGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N4O3/c1-5-17(2)23-14-24(28(4)27-23)25(31)29(18(3)30)16-20-8-12-22(13-9-20)32-21-10-6-19(15-26)7-11-21/h6-14,17H,5,16H2,1-4H3", "smiles": "CCC(C)c1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C)n(C)n1"}, {"compound_id": 3219159, "pref_name": "C15 ALCOHOL, PREDOMINATELY LINEAR 27 EO", "inchikey": "CGHCJTLONMNTSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C69H140O28/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-71-18-20-73-22-24-75-26-28-77-30-32-79-34-36-81-38-40-83-42-44-85-46-48-87-50-52-89-54-56-91-58-60-93-62-64-95-66-68-97-69-67-96-65-63-94-61-59-92-57-55-90-53-51-88-49-47-86-45-43-84-41-39-82-37-35-80-33-31-78-29-27-76-25-23-74-21-19-72-17-15-70/h70H,2-69H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3194204, "pref_name": "17-METHYLANDROST-5-ENE-(3\u00df,17\u00df)-DIOL DIACETATE", "inchikey": "HHCVPHSEENQSLU-UHFFFAOYSA-N", "inchi": "InChI=1/C24H36O4/c1-15(25)27-18-8-11-22(3)17(14-18)6-7-19-20(22)9-12-23(4)21(19)10-13-24(23,5)28-16(2)26/h6,18-21H,7-14H2,1-5H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C3CCC4(OC(=O)C)C)C2(C)CC1)C"}, {"compound_id": 3242632, "pref_name": "4,4'-HEPTYLIDENEBISPHENOL", "inchikey": "ISEZIKPQCNGTNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O2/c20-18-12-8-16(9-13-18)6-4-2-1-3-5-7-17-10-14-19(21)15-11-17/h8-15,20-21H,1-7H2", "smiles": "OC1=CC=C(CCCCCCCC2=CC=C(O)C=C2)C=C1"}, {"compound_id": 3193269, "pref_name": "1-(2-ETHOXYPHENYL)PIPERAZINE", "inchikey": "FBQIUSDQWOLCNY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N2O/c1-2-15-12-6-4-3-5-11(12)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3", "smiles": "O(C=1C=CC=CC1N2CCNCC2)CC"}, {"compound_id": 3217081, "pref_name": "2,4,5-TRIMETHYLANILINE", "inchikey": "BMIPMKQAAJKBKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3", "smiles": "Cc1cc(C)c(N)cc1C"}, {"compound_id": 3436814, "pref_name": "2-(2-(4-(2-(1H-INDOL-3-YL)ETHYL)-3-(4-CHLOROBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)ACETYL)-N-BENZYLHYDRAZINECARBOXAMIDE", "inchikey": "XAIZTLLMNVBBIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28ClN7O3/c30-23-12-10-20(11-13-23)16-26-35-37(19-27(38)33-34-28(39)32-17-21-6-2-1-3-7-21)29(40)36(26)15-14-22-18-31-25-9-5-4-8-24(22)25/h1-13,18,31H,14-17,19H2,(H,33,38)(H2,32,34,39)", "smiles": "Clc1ccc(CC2=NN(CC(=O)NNC(=O)NCc3ccccc3)C(=O)N2CCc4c[nH]c5ccccc45)cc1"}, {"compound_id": 3431890, "pref_name": "TRANS-N-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)-2-METHYLPHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "HYCYVMNKZFALHN-MEMLXQNLSA-N", "inchi": "InChI=1S/C30H34ClN9O/c1-18-16-19(6-11-23(18)35-30-36-24-5-3-4-22(31)27(24)41-30)26-25-28(32)33-17-34-29(25)40(37-26)21-9-7-20(8-10-21)39-14-12-38(2)13-15-39/h3-6,11,16-17,20-21H,7-10,12-15H2,1-2H3,(H,35,36)(H2,32,33,34)/t20-,21-", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@H](CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)c(C)c4)c7c(N)ncnc37"}, {"compound_id": 3256014, "pref_name": "FLURIDONE", "inchikey": "YWBVHLJPRPCRSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3", "smiles": "CN1C=C(C(=O)C(=C1)C2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3"}, {"compound_id": 3232970, "pref_name": "4'-HYDROXY-ESFENVALERATE", "inchikey": "DHTRRTYYQFWHPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22ClNO4/c1-16(2)24(17-6-8-19(26)9-7-17)25(29)31-23(15-27)18-4-3-5-22(14-18)30-21-12-10-20(28)11-13-21/h3-14,16,23-24,28H,1-2H3", "smiles": "CC(C)C(c1ccc(cc1)Cl)C(=O)OC(C#N)c1cccc(c1)Oc1ccc(cc1)O"}, {"compound_id": 3207869, "pref_name": "1-[6-[[[[3-[[(CYCLOHEXYLAMINO)CARBONYL]AMINO]-5-METHYLPHENYL]AMINO]CARBONYL]AMINO]HEXYL]-3-[3-METHYL-5-[[(OCTADECYLAMINO)CARBONYL]AMINO]PHENYL]UREA", "inchikey": "JUOLVQCDOPNYAH-UHFFFAOYSA-N", "inchi": "InChI=1/C48H80N8O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29-49-45(57)53-41-32-38(2)33-42(36-41)54-46(58)50-30-25-19-20-26-31-51-47(59)55-43-34-39(3)35-44(37-43)56-48(60)52-40-27-22-21-23-28-40/h32-37,40H,4-31H2,1-3H3,(H2,49,53,57)(H2,50,54,58)(H2,51,55,59)(H2,52,56,60)", "smiles": "O=C(NC=1C=C(C=C(C1)C)NC(=O)NCCCCCCCCCCCCCCCCCC)NCCCCCCNC(=O)NC=2C=C(C=C(C2)C)NC(=O)NC3CCCCC3"}, {"compound_id": 3225365, "pref_name": "CYCLAMATE MAGNESIUM DIHYDRATE", "inchikey": "CFTUWMFDKZOCIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO3S.Mg/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+2", "smiles": "[Mg++].OS(=O)(=O)NC1CCCCC1"}, {"compound_id": 3456202, "pref_name": "3-METHYL-4-NITROPHENYL DIMETHYLCARBAMATE", "inchikey": "DVDXGBAOKGCDHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4/c1-7-6-8(16-10(13)11(2)3)4-5-9(7)12(14)15/h4-6H,1-3H3", "smiles": "CN(C)C(=O)Oc1ccc(c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3446837, "pref_name": "NAPHTHALEN-2-YL-ACETIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER", "inchikey": "NWKDLGADBFXXLH-HWRCDAILSA-N", "inchi": "InChI=1S/C38H28N2O7/c1-43-32-15-23(14-29-36(32)40-28-9-5-4-8-27(28)39-29)34-24-16-30-31(46-19-45-30)17-25(24)37(26-18-44-38(42)35(26)34)47-33(41)13-20-10-11-21-6-2-3-7-22(21)12-20/h2-12,14-17,26,34-35,37H,13,18-19H2,1H3/t26-,34+,35-,37+/m0/s1", "smiles": "COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](OC(=O)Cc6ccc7ccccc7c6)c8cc9OCOc9cc48"}, {"compound_id": 3217296, "pref_name": "D-GLYCERO-D-IDO-HEPTONO-D-LACTONE", "inchikey": "SUNCWTXGGFSVJR-DGPNFKTASA-N", "inchi": "InChI=1S/C7H12O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-6,8-12H,1H2/t2-,3-,4-,5+,6-/m1/s1", "smiles": "OC[C@@H](O)[C@H]1OC(=O)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3229768, "pref_name": "PROPANAMIDE, 2-HYDROXY-N,N-DIMETHYL-", "inchikey": "YEBLAXBYYVCOLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-4(7)5(8)6(2)3/h4,7H,1-3H3", "smiles": "CC(O)C(=O)N(C)C"}, {"compound_id": 3197597, "pref_name": "10-(3-CHLORO-2-METHYLPROPYL)-2-METHOXY-10H-PHENOTHIAZINE", "inchikey": "RGVWJLFRRZKPRE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18ClNOS/c1-12(10-18)11-19-14-5-3-4-6-16(14)21-17-8-7-13(20-2)9-15(17)19/h3-9,12H,10-11H2,1-2H3", "smiles": "ClCC(C)CN1C=2C=CC=CC2SC3=CC=C(OC)C=C31"}, {"compound_id": 3237862, "pref_name": "BENZENE, 2-CHLORO-1,3-BIS(1-METHYLETHYL)-", "inchikey": "JQFVRQDQQXRLBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17Cl/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9H,1-4H3", "smiles": "ClC1=C(C=CC=C1C(C)C)C(C)C"}, {"compound_id": 3208908, "pref_name": "ALPHA-(ETHYLTHIO)TOLUENE", "inchikey": "NTAIOEZEVLVLLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12S/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "smiles": "CCSCc1ccccc1"}, {"compound_id": 3442921, "pref_name": "1,1'-(3,3'-(9,10-DIOXO-9,10-DIHYDROANTHRACENE-2,6-DIYL)BIS(AZANEDIYL)BIS(3-OXOPROPANE-3,1-DIYL))DIAZEPANIUM", "inchikey": "WUHDUUAXBKARPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H40N4O4/c37-29(13-19-35-15-5-1-2-6-16-35)33-23-9-11-25-27(21-23)31(39)26-12-10-24(22-28(26)32(25)40)34-30(38)14-20-36-17-7-3-4-8-18-36/h9-12,21-22H,1-8,13-20H2,(H,33,37)(H,34,38)", "smiles": "O=C(CCN1CCCCCC1)Nc2ccc3C(=O)c4cc(NC(=O)CCN5CCCCCC5)ccc4C(=O)c3c2"}, {"compound_id": 3435625, "pref_name": "3-({[BIS-(2-ETHOXY-ETHOXY)-PHOSPHORYL]-PHENYL-METHYL}-AMINO)-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID 2-PHENOXY-ETHYL ESTER", "inchikey": "WNPCLQNTPYWHPY-IMVLJIQESA-N", "inchi": "InChI=1S/C28H37N2O8PS/c1-4-33-16-20-37-39(32,38-21-17-34-5-2)26(23-12-8-6-9-13-23)30-27(40-3)25(22-29)28(31)36-19-18-35-24-14-10-7-11-15-24/h6-15,26,30H,4-5,16-21H2,1-3H3/b27-25+", "smiles": "CCOCCOP(=O)(OCCOCC)C(N\\C(=C(\\C#N)/C(=O)OCCOc1ccccc1)\\SC)c2ccccc2"}, {"compound_id": 3254295, "pref_name": "1,3-BENZENEDIAMINE, N,N-DIMETHYL-", "inchikey": "HHSBHVJQXZLIRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,9H2,1-2H3", "smiles": "CN(C)c1cccc(c1)N"}, {"compound_id": 3457083, "pref_name": "2-CYANO-1,3-DITHIANE-2-CARBOXYLIC ACID", "inchikey": "WPXWRPNZWCZANN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2S2/c7-4-6(5(8)9)10-2-1-3-11-6/h1-3H2,(H,8,9)", "smiles": "OC(=O)C1(SCCCS1)C#N"}, {"compound_id": 3193017, "pref_name": "N-(2-AMINO-6-CHLOROPHENYL)-N-PHENYLACETAMIDE", "inchikey": "LGXWAYKZEYBMGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O/c1-10(18)17(11-6-3-2-4-7-11)14-12(15)8-5-9-13(14)16/h2-9H,16H2,1H3", "smiles": "CC(=O)N(c1ccccc1)c1c(N)cccc1Cl"}, {"compound_id": 3239400, "pref_name": "METCONAZOLE", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3", "smiles": "CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1"}, {"compound_id": 3225619, "pref_name": "VINDOLINE", "inchikey": "CXBGOBGJHGGWIE-ACSXSLCXSA-N", "inchi": "InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1", "smiles": "CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C"}, {"compound_id": 3200857, "pref_name": "RU 27996", "inchikey": "KAATUXNTWXVJKI-NLWGTHIKSA-N", "inchi": "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20+/m0/s1", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)C1=CC(OC2=CC=CC=C2)=CC=C1"}, {"compound_id": 3252908, "pref_name": "(E)-TETRAHYDRO-2-(12-TETRADECEN-9-YNYLOXY)-2H-PYRAN", "inchikey": "BKLBFHDEWXBINW-NSCUHMNNSA-N", "inchi": "InChI=1/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-19-16-13-15-18-21-19/h2-3,19H,4,7-18H2,1H3", "smiles": "C(#CCCCCCCCCOC1OCCCC1)CC=CC"}, {"compound_id": 3225124, "pref_name": "(1R)-[7,7-DIMETHYL-2-OXOBICYCLO[2.2.1]HEPT-1-YL]METHANESULPHONIC ACID", "inchikey": "MIOPJNTWMNEORI-MHPPCMCBSA-N", "inchi": "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7?,10-/m0/s1", "smiles": "CC1(C)C2CC[C@]1(C[S](O)(=O)=O)C(=O)C2"}, {"compound_id": 3251843, "pref_name": "(2S,3S,4S,5R,6S)-6-[3-[(1R,2R)-2-[(DIMETHYLAZANIUMYL)METHYL]-1-HYDROXYCYCLOHEXYL]PHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLATE", "inchikey": "DSBGQRZOJXSECT-VZFNFROLSA-N", "inchi": "InChI=1S/C21H31NO8/c1-22(2)11-13-6-3-4-9-21(13,28)12-7-5-8-14(10-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5,7-8,10,13,15-18,20,23-25,28H,3-4,6,9,11H2,1-2H3,(H,26,27)/t13-,15+,16+,17-,18+,20-,21+/m1/s1", "smiles": "CN(C)C[C@H]1CCCC[C@@]1(c1cccc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3237857, "pref_name": "2-FURANPROPIONIC ACID", "inchikey": "XLTJXJJMUFDQEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9)", "smiles": "[O-]C(=O)CCc1ccco1"}, {"compound_id": 3428721, "pref_name": "1-(2,4-DICHLORO-PHENYL)-3-(2,4-DIMETHOXY-PHENYL)-PROPENONE ", "inchikey": "ANMASKXDTNCLSB-XBXARRHUSA-N", "inchi": "InChI=1S/C17H14Cl2O3/c1-21-13-6-3-11(17(10-13)22-2)4-8-16(20)14-7-5-12(18)9-15(14)19/h3-10H,1-2H3/b8-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(Cl)cc2Cl)c(OC)c1"}, {"compound_id": 3206492, "pref_name": "(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)DIETHOXYHYDROXYSILANE", "inchikey": "SJBUZHGGQOMWOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15F13O3Si/c1-3-27-29(26,28-4-2)6-5-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26H,3-6H2,1-2H3", "smiles": "FC(CC[Si](O)(OCC)OCC)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3433181, "pref_name": "O,O-DIMETHYL 1-(3-CHLORO-4-FLUOROPHENOXYACETOXY)-2,2,2-TRICHLOROETHYLPHOSPHONATE", "inchikey": "JVAZOWYIKUCXLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12Cl4FO6P/c1-20-24(19,21-2)11(12(14,15)16)23-10(18)6-22-7-3-4-9(17)8(13)5-7/h3-5,11H,6H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)c(Cl)c1)C(Cl)(Cl)Cl"}, {"compound_id": 3258974, "pref_name": "2-METHYLAMPHETAMINE", "inchikey": "ZEMQBDFHXOOXLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-8-5-3-4-6-10(8)7-9(2)11/h3-6,9H,7,11H2,1-2H3", "smiles": "Cc1ccccc1CC(C)N"}, {"compound_id": 3431518, "pref_name": "7-(2-(DIBUTYLAMINO)ETHOXY)-5-HYDROXY-2-PHENYL-4HCHROMEN-4-ONE ", "inchikey": "KPAKJAJCCQOTGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31NO4/c1-3-5-12-26(13-6-4-2)14-15-29-20-16-21(27)25-22(28)18-23(30-24(25)17-20)19-10-8-7-9-11-19/h7-11,16-18,27H,3-6,12-15H2,1-2H3", "smiles": "CCCCN(CCCC)CCOc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3456402, "pref_name": "SALANNIN PP1", "inchikey": "WAYQENSGHSXFCW-LIYWTRNGSA-N", "inchi": "InChI=1S/C34H44O11/c1-9-15(2)30(38)44-23-13-22(42-17(4)35)32(5)14-41-27-28(32)33(23,6)21(12-24(36)40-8)34(7)26-16(3)18(10-20(26)43-29(27)34)19-11-25(37)45-31(19)39/h9,11,20-23,26-29,31,39H,10,12-14H2,1-8H3/b15-9+/t20-,21-,22-,23+,26?,27-,28+,29-,31?,32-,33+,34-/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@@]2(C)[C@H](C[C@@H](OC(=O)C)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5CC(=C(C)C5[C@@]14C)C6=CC(=O)OC6O)[C@H]23)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3460410, "pref_name": "(S,E)-7-HYDROXY-1-(PYRROLIDIN-1-YL)TETRADEC-4-EN-1-ONE", "inchikey": "ZAPYTDHGSHSOJV-JKNJVXJCSA-N", "inchi": "InChI=1S/C18H33NO2/c1-2-3-4-5-7-12-17(20)13-8-6-9-14-18(21)19-15-10-11-16-19/h6,8,17,20H,2-5,7,9-16H2,1H3/b8-6+/t17-/m0/s1", "smiles": "CCCCCCC[C@H](O)C\\C=C\\CCC(=O)N1CCCC1"}, {"compound_id": 3243278, "pref_name": "3,5-DI-TERT-BUTYL-4-HYDROXYBENZYL ACETATE", "inchikey": "UJQUIYGYEMWYBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O3/c1-11(18)20-10-12-8-13(16(2,3)4)15(19)14(9-12)17(5,6)7/h8-9,19H,10H2,1-7H3", "smiles": "CC(=O)OCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3234328, "pref_name": "CYCLOBUTANE-1,1-DICARBOXYLIC ACID", "inchikey": "CCQPAEQGAVNNIA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)", "smiles": "O=C(O)C1(C(=O)O)CCC1"}, {"compound_id": 3452005, "pref_name": "(S)-4-(5-(ANTHRACEN-9-YL)-3-(3-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "RHHRVNNBXZICLZ-NDEPHWFRSA-N", "inchi": "InChI=1S/C29H23N3O3S/c30-36(34,35)24-14-12-22(13-15-24)32-28(18-27(31-32)21-8-5-9-23(33)17-21)29-25-10-3-1-6-19(25)16-20-7-2-4-11-26(20)29/h1-17,28,33H,18H2,(H2,30,34,35)/t28-/m0/s1", "smiles": "NS(=O)(=O)c1ccc(cc1)N2N=C(C[C@H]2c3c4ccccc4cc5ccccc35)c6cccc(O)c6"}, {"compound_id": 2124687, "pref_name": "MIRABEGRON", "inchikey": "PBAPPPCECJKMCM-IBGZPJMESA-N", "inchi": "InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1", "smiles": "Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1"}, {"compound_id": 3435062, "pref_name": "N-(2-FLUOROPHENYL)-2-HYDROXYCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "CZEOTAYWEILMMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16FNO3S/c13-9-5-1-2-6-10(9)14-18(16,17)12-8-4-3-7-11(12)15/h1-2,5-6,11-12,14-15H,3-4,7-8H2", "smiles": "OC1CCCCC1S(=O)(=O)Nc2ccccc2F"}, {"compound_id": 3244724, "pref_name": "L-2-AMINOSUBERIC ACID", "inchikey": "YOFPFYYTUIARDI-LURJTMIESA-N", "inchi": "InChI=1S/C8H15NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)/t6-/m0/s1", "smiles": "NC(CCCCCC(=O)O)C(=O)O"}, {"compound_id": 2319846, "pref_name": "ROBALZOTAN", "inchikey": "MQTUXRKNJYPMCG-CYBMUJFWSA-N", "inchi": "InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/t13-/m1/s1", "smiles": "NC(=O)c1ccc(F)c2c1C[C@@H](N(C1CCC1)C1CCC1)CO2"}, {"compound_id": 3194918, "pref_name": "TROSPECTOMYCIN", "inchikey": "KHAUBYTYGDOYRU-IRXASZMISA-N", "inchi": "InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1", "smiles": "CCCC[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O"}, {"compound_id": 3445044, "pref_name": "5-(((4-BROMOPHENETHYL)(4-FLUOROBENZYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "JOPJVBSOERGPEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23BrFNO2/c1-28-23-11-6-19(14-22(23)27)16-26(15-18-4-9-21(25)10-5-18)13-12-17-2-7-20(24)8-3-17/h2-11,14,27H,12-13,15-16H2,1H3", "smiles": "COc1ccc(CN(CCc2ccc(Br)cc2)Cc3ccc(F)cc3)cc1O"}, {"compound_id": 3261850, "pref_name": "SERRATIDINE", "inchikey": "SEWDNOQXMYWSRQ-ARQBPDDDSA-N", "inchi": "InChI=1S/C16H23NO2/c1-11-8-15(19)10-13(18)12-4-2-6-17-7-3-5-14(15)16(12,17)9-11/h5,11-12,19H,2-4,6-10H2,1H3/t11?,12-,15-,16+/m1/s1", "smiles": "CC1C[C@]2(CC(=O)[C@H]3CCCN4[C@]3(C1)C2=CCC4)O"}, {"compound_id": 3204338, "pref_name": "TETRALLYLSTANNANE", "inchikey": "XJPKDRJZNZMJQM-UHFFFAOYSA-N", "inchi": "InChI=1/4C3H5.Sn/c4*1-3-2;/h4*3H,1-2H2;/rC12H20Sn/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-8H,1-4,9-12H2", "smiles": "C=CC[Sn](CC=C)(CC=C)CC=C"}, {"compound_id": 2128568, "pref_name": "TU-100", "inchikey": "KAYRGFYBCCETPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO3/c1-21-16-10-6-2-3-7-11(10)20(24)17(21)15-14(16)18(22)12-8-4-5-9-13(12)19(15)23/h2-9,16-17H,1H3", "smiles": "CN1C2C(=O)c3ccccc3C1C1=C2C(=O)c2ccccc2C1=O"}, {"compound_id": 3246924, "pref_name": "2,4,6-TRIOCTYLPHENOL", "inchikey": "TXLUGDNIWJVCEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H54O/c1-4-7-10-13-16-19-22-27-25-28(23-20-17-14-11-8-5-2)30(31)29(26-27)24-21-18-15-12-9-6-3/h25-26,31H,4-24H2,1-3H3", "smiles": "CCCCCCCCc1cc(CCCCCCCC)c(O)c(CCCCCCCC)c1"}, {"compound_id": 3241589, "pref_name": "DIISOOCTYL MALEATE", "inchikey": "QIGLLCHDIZAZFE-YPKPFQOOSA-N", "inchi": "InChI=1S/C20H36O4/c1-17(2)11-7-5-9-15-23-19(21)13-14-20(22)24-16-10-6-8-12-18(3)4/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13-", "smiles": "CC(C)CCCCCOC(=O)C=CC(=O)OCCCCCC(C)C"}, {"compound_id": 3234443, "pref_name": "2-BENZOTHIAZOLAMINE, 6-(METHYLTHIO)-", "inchikey": "GOZAEIXYKHDTMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2S2/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)", "smiles": "CSc1cc2c(cc1)nc(N)s2"}, {"compound_id": 3440346, "pref_name": "1-(2,6-DIFLUOROBENZOYL)-3-(4-FORMYLPHENYL)UREA", "inchikey": "RCSBOYXDOCPHDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F2N2O3/c16-11-2-1-3-12(17)13(11)14(21)19-15(22)18-10-6-4-9(8-20)5-7-10/h1-8H,(H2,18,19,21,22)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(C=O)cc2"}, {"compound_id": 3197903, "pref_name": "6,6-[SULFONYLBIS(P-PHENYLENEAZO)]DITHYMOL", "inchikey": "JJRCAEDBQLBABS-LBYUQGKWSA-N", "inchi": "InChI=1S/C32H34N4O4S/c1-19(2)27-17-29(21(5)15-31(27)37)35-33-23-7-11-25(12-8-23)41(39,40)26-13-9-24(10-14-26)34-36-30-18-28(20(3)4)32(38)16-22(30)6/h7-20,29-30H,1-6H3/b35-33+,36-34+", "smiles": "CC(C)C1=CC(=N/Nc2ccc(cc2)[S](=O)(=O)c3ccc(NN=C4C=C(C(C)C)C(=O)C=C4C)cc3)/C(=CC1=O)C"}, {"compound_id": 3215215, "pref_name": "PROPANAMIDE, N-(4-CHLOROPHENYL)-2,2-DIMETHYL-", "inchikey": "IZISMXMXCLUHGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO/c1-11(2,3)10(14)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,14)", "smiles": "CC(C)(C)C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3207760, "pref_name": "2-BUTENOIC ACID, HEXYL ESTER, (2E)-", "inchikey": "MZNHUHNWGVUEAT-XBXARRHUSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4+", "smiles": "CCCCCCOC(=O)C=CC"}, {"compound_id": 3433785, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL CYCLOHEXYL OXALATE", "inchikey": "WAOOMIPVDPFWHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17BrClF3N2O4/c22-16-15(10-27)17(12-6-8-13(23)9-7-12)28(18(16)21(24,25)26)11-31-19(29)20(30)32-14-4-2-1-3-5-14/h6-9,14H,1-5,11H2", "smiles": "FC(F)(F)c1c(Br)c(C#N)c(c2ccc(Cl)cc2)n1COC(=O)C(=O)OC3CCCCC3"}, {"compound_id": 3428827, "pref_name": "N-[4-(3-PHENETHYL-5-PROPYLSULFANYL-[1,2,4]TRIAZOL-4-YLMETHYL)-PHENYL]-PHTHALAMIC ACID ", "inchikey": "FEVRLAMZPQTLNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N4O3S/c1-2-18-36-28-31-30-25(17-14-20-8-4-3-5-9-20)32(28)19-21-12-15-22(16-13-21)29-26(33)23-10-6-7-11-24(23)27(34)35/h3-13,15-16H,2,14,17-19H2,1H3,(H,29,33)(H,34,35)", "smiles": "CCCSc1nnc(CCc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3248922, "pref_name": "NEOPHYL CHLORIDE", "inchikey": "DNXXUUPUQXSUFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13Cl/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3", "smiles": "CC(C)(CCl)c1ccccc1"}, {"compound_id": 3241830, "pref_name": "P-NITROPHENYL ERYTHRO-N-(TERT-BUTOXYCARBONYL)-L-ISOLEUCINATE", "inchikey": "RFSVHANJROIWPM-FZMZJTMJSA-N", "inchi": "InChI=1/C17H24N2O6/c1-6-11(2)14(18-16(21)25-17(3,4)5)15(20)24-13-9-7-12(8-10-13)19(22)23/h7-11,14H,6H2,1-5H3,(H,18,21)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])C(C)CC"}, {"compound_id": 3198886, "pref_name": "1(2H)-NAPHTHALENONE, 3,4-DIHYDRO-7-METHYL-", "inchikey": "GGMYZZBVIWUXEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O/c1-8-5-6-9-3-2-4-11(12)10(9)7-8/h5-7H,2-4H2,1H3", "smiles": "Cc1ccc2CCCC(=O)c2c1"}, {"compound_id": 3435701, "pref_name": "(S)-3-(4-HYDROXYPHENYL)-2-(3-(5HDIBENZ[B,F]AZEPINE-5-YL)-3-OXOPROPYLAMINO)PROPANOICACID", "inchikey": "WVYPPOLDBGZKLK-QFIPXVFZSA-N", "inchi": "InChI=1S/C26H24N2O4/c29-21-13-9-18(10-14-21)17-22(26(31)32)27-16-15-25(30)28-23-7-3-1-5-19(23)11-12-20-6-2-4-8-24(20)28/h1-14,22,27,29H,15-17H2,(H,31,32)/t22-/m0/s1", "smiles": "OC(=O)[C@H](Cc1ccc(O)cc1)NCCC(=O)N2c3ccccc3C=Cc4ccccc24"}, {"compound_id": 3261062, "pref_name": "2-PHENYLETHYL BENZOATE", "inchikey": "OSORMYZMWHVFOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2", "smiles": "O=C(OCCc1ccccc1)c2ccccc2"}, {"compound_id": 3206025, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-BIS[[4-(1-METHYLETHYL)PHENYL]AMINO]-", "inchikey": "XMZQPOLSQHYOOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H30N2O2/c1-19(2)21-11-15-23(16-12-21)33-27-9-5-7-25-29(27)31(35)26-8-6-10-28(30(26)32(25)36)34-24-17-13-22(14-18-24)20(3)4/h5-20,33-34H,1-4H3", "smiles": "CC(C)c1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(cc4)C(C)C)c2C3=O)cc1"}, {"compound_id": 3434009, "pref_name": "(5-(4-BROMOPHENYL)FURAN-2-YL)METHYL 2,6-DIFLUOROBENZOYLCARBAMATE", "inchikey": "WLKSYUZPEXKHHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12BrF2NO4/c20-12-6-4-11(5-7-12)16-9-8-13(27-16)10-26-19(25)23-18(24)17-14(21)2-1-3-15(17)22/h1-9H,10H2,(H,23,24,25)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)OCc2oc(cc2)c3ccc(Br)cc3"}, {"compound_id": 3438535, "pref_name": "N-(4-CHLORO-2-METHYLPHENYL)-4-(1,3-DIOXOISOINDOLIN-2-YL)BUTANAMIDE", "inchikey": "PXLFJRWSUJMXEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O3/c1-12-11-13(20)8-9-16(12)21-17(23)7-4-10-22-18(24)14-5-2-3-6-15(14)19(22)25/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,21,23)", "smiles": "Cc1cc(Cl)ccc1NC(=O)CCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3459740, "pref_name": "4-(4-BROMOPHENYL)-5-PHENYL-2-(PYRROLIDIN-1-YLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "LWXLKTTWEVPRHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19BrN4S/c20-16-8-10-17(11-9-16)24-18(15-6-2-1-3-7-15)21-23(19(24)25)14-22-12-4-5-13-22/h1-3,6-11H,4-5,12-14H2", "smiles": "Brc1ccc(cc1)N2C(=S)N(CN3CCCC3)N=C2c4ccccc4"}, {"compound_id": 3202019, "pref_name": "ACETIC ACID, 2-CHLORO-, SODIUM SALT (1:1)", "inchikey": "FDRCDNZGSXJAFP-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H3ClO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1", "smiles": "[Na+].[O-]C(=O)CCl"}, {"compound_id": 3454274, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-CHLOROBENZOYL)BENZOHYDRAZIDE", "inchikey": "QEIZHWRVSXPSIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N2O2/c1-18(2,3)22(17(24)14-6-4-5-7-15(14)20)21-16(23)12-8-10-13(19)11-9-12/h4-11H,1-3H3,(H,21,23)", "smiles": "CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c2ccccc2Cl"}, {"compound_id": 3445386, "pref_name": "N-(4-METHOXYPHENYL)-6-METHYL-4-(3-NITROPHENYL)-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "NITIFTBSCJQOAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O4S/c1-11-16(18(24)21-13-6-8-15(27-2)9-7-13)17(22-19(28)20-11)12-4-3-5-14(10-12)23(25)26/h3-10,17H,1-2H3,(H,21,24)(H2,20,22,28)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c3cccc(c3)[N+](=O)[O-])cc1"}, {"compound_id": 3213064, "pref_name": "DIETHYL 4-OXOHEPTANEDIOATE", "inchikey": "ZGBUXZJMZBBISR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h3-8H2,1-2H3", "smiles": "CCOC(=O)CCC(=O)CCC(=O)OCC"}, {"compound_id": 3259785, "pref_name": "TOXOFLAVIN", "inchikey": "SLGRAIAQIAUZAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3", "smiles": "CN1N=CN=C2C(=O)N(C)C(=O)N=C12"}, {"compound_id": 3233325, "pref_name": "2-ETHOXY-5-(4-METHYLPIPERAZINE-1-SULFONYL)BENZOIC ACID", "inchikey": "TXKSEEXWAGLOIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O5S/c1-3-21-13-5-4-11(10-12(13)14(17)18)22(19,20)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9H2,1-2H3,(H,17,18)", "smiles": "CCOc1ccc(cc1C(O)=O)S(=O)(=O)N1CCN(C)CC1"}, {"compound_id": 3446708, "pref_name": "NIMONOL PP2", "inchikey": "MACWAARWOFGUOG-AWUGEYIQSA-N", "inchi": "InChI=1S/C28H38O8/c1-13(29)33-21-19(32)20-23(2,3)16(30)8-9-24(20,4)14-7-10-25(5)15(27-12-18(31)34-22(27)36-27)11-17-28(25,35-17)26(14,21)6/h8-9,14-15,17-22,31-32H,7,10-12H2,1-6H3/t14-,15-,17+,18?,19-,20+,21-,22?,24-,25+,26+,27?,28+/m1/s1", "smiles": "CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]45[C@]13C)C67CC(O)OC6O7"}, {"compound_id": 3209849, "pref_name": "SODIUM 3-TRIDECYLBENZENESULPHONATE", "inchikey": "JZJODLWMQNCLHV-UHFFFAOYSA-M", "inchi": "InChI=1/C19H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(17-18)23(20,21)22;/h13,15-17H,2-12,14H2,1H3,(H,20,21,22);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C(C1)CCCCCCCCCCCCC"}, {"compound_id": 3204368, "pref_name": "SUXIBUZONE", "inchikey": "ONWXNHPOAGOMTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)", "smiles": "CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3210703, "pref_name": "ALUMINUM HYDROXIDE ACETATE (1:1:2)", "inchikey": "HQQUTGFAWJNQIP-UHFFFAOYSA-K", "inchi": "InChI=1S/2C2H4O2.Al.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+3;/p-3", "smiles": "CC(=O)O[Al](O)OC(=O)C"}, {"compound_id": 3258162, "pref_name": "3-BROMO-O-XYLENE", "inchikey": "WLPXNBYWDDYJTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Br/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3", "smiles": "Cc1cccc(Br)c1C"}, {"compound_id": 3236456, "pref_name": "METHANESULFINATE", "inchikey": "JTRIUPVSQUCCHH-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3O2S/c1-4(2)3/h1H3", "smiles": "C[S](=O)=O"}, {"compound_id": 3207907, "pref_name": "1H-INDOL-3-OL, 5-BROMO-4-CHLORO-, 3-(DIHYDROGEN PHOSPHATE), SODIUM SALT (1:2)", "inchikey": "OAZUOCJOEUNDEK-UHFFFAOYSA-L", "inchi": "InChI=1S/C8H6BrClNO4P/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14/h1-3,11H,(H2,12,13,14)", "smiles": "[Na+].[Na+].[O-]P([O-])(=O)OC1=CNC2=C1C(Cl)=C(Br)C=C2"}, {"compound_id": 3203398, "pref_name": "2-THIOPHENECARBOXYLIC ACID, 3-(ISOCYANATOSULFONYL)-, METHYL ESTER", "inchikey": "VJQINSVXSJNRLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO5S2/c1-13-7(10)6-5(2-3-14-6)15(11,12)8-4-9/h2-3H,1H3", "smiles": "COC(=O)c1sccc1S(=O)(=O)N=C=O"}, {"compound_id": 3203784, "pref_name": "TRANID", "inchikey": "QCQPGRMMDFIQMB-BNKHGGMYSA-N", "inchi": "InChI=1S/C10H12ClN3O2/c1-13-10(15)16-14-9-7-3-5(8(9)11)2-6(7)4-12/h5-8H,2-3H2,1H3,(H,13,15)/b14-9-/t5-,6-,7-,8+/m1/s1", "smiles": "CNC(=O)ON=C1/[C@@H](Cl)[C@@H]2C[C@H](C#N)[C@H]1C2"}, {"compound_id": 3195904, "pref_name": "TRITYLLOSARTAN", "inchikey": "QQPGGBNMTNDKEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-46-48(45-40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3", "smiles": "CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3208470, "pref_name": "3-OXOPROPYL ACETATE", "inchikey": "PRSPLAWXBFRHKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O3/c1-5(7)8-4-2-3-6/h3H,2,4H2,1H3", "smiles": "CC(=O)OCCC=O"}, {"compound_id": 3252526, "pref_name": "METHYL N-(2-(HYDROXYMETHYL)-6-METHYLPHENYL)-N-(METHOXYACETYL)-DL-ALANINE", "inchikey": "JRTUFKUEKGCXQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO5/c1-10-6-5-7-12(8-17)14(10)16(13(18)9-20-3)11(2)15(19)21-4/h5-7,11,17H,8-9H2,1-4H3", "smiles": "Cc1cccc(CO)c1N(C(C)C(=O)OC)C(=O)COC"}, {"compound_id": 3432770, "pref_name": "TERT-BUTYL 6-METHYL-4-(5-METHYLISOXAZOL-3-YLAMINO)-2-OXOCYCLOHEX-3-ENECARBOXYLATE", "inchikey": "VEVOYSFTUUOAQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O4/c1-9-6-11(17-13-7-10(2)22-18-13)8-12(19)14(9)15(20)21-16(3,4)5/h7-9,14H,6H2,1-5H3,(H,17,18)", "smiles": "CC1CC(=CC(=O)C1C(=O)OC(C)(C)C)Nc2cc(C)on2"}, {"compound_id": 3215520, "pref_name": "2,3-DICHLOROOCTAFLUOROBUTANE", "inchikey": "LXANZHXWGZWFAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Cl2F8/c5-1(7,3(9,10)11)2(6,8)4(12,13)14", "smiles": "FC(F)(F)C(F)(Cl)C(F)(Cl)C(F)(F)F"}, {"compound_id": 2128551, "pref_name": "TRIMETAZIDINE", "inchikey": "UHWVSEOVJBQKBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3", "smiles": "COc1ccc(CN2CCNCC2)c(OC)c1OC"}, {"compound_id": 3446032, "pref_name": "(3S)-3-(1-((3AS,6S,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-(3-CHLORO-4-METHYLPHENYL)UREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "ZSLVAFJNJGXWOS-PFFCDARCSA-N", "inchi": "InChI=1S/C33H42ClN3O10/c1-17-12-13-19(14-20(17)34)36-31(39)37(21(15-22(35)38)23-24(40-6)26-29(42-23)46-32(2,3)44-26)28-25(41-16-18-10-8-7-9-11-18)27-30(43-28)47-33(4,5)45-27/h7-14,21,23-30H,15-16H2,1-6H3,(H2,35,38)(H,36,39)/t21-,23+,24-,25-,26+,27-,28?,29+,30-/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(C3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5)C(=O)Nc6ccc(C)c(Cl)c6"}, {"compound_id": 3210598, "pref_name": "N-CARBOBENZOXYGLYCYL-PROLYL-GLYCYL-GLYCYL-PROLYL-ALANINE", "inchikey": "YMMPZCZOLKBHAP-IHPCNDPISA-N", "inchi": "InChI=1S/C27H36N6O9/c1-17(26(39)40)31-25(38)20-10-6-12-33(20)22(35)14-28-21(34)13-29-24(37)19-9-5-11-32(19)23(36)15-30-27(41)42-16-18-7-3-2-4-8-18/h2-4,7-8,17,19-20H,5-6,9-16H2,1H3,(H,28,34)(H,29,37)(H,30,41)(H,31,38)(H,39,40)/t17-,19-,20-/m0/s1", "smiles": "C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)O"}, {"compound_id": 3240203, "pref_name": "9,10-ANTHRACENEDIONE, 2,2'-(1,3,4-OXADIAZOLE-2,5-DIYL)BIS[1-AMINO-", "inchikey": "HFLBGLHPZPFPAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H16N4O5/c31-23-19(11-9-17-21(23)27(37)15-7-3-1-5-13(15)25(17)35)29-33-34-30(39-29)20-12-10-18-22(24(20)32)28(38)16-8-4-2-6-14(16)26(18)36/h1-12H,31-32H2", "smiles": "Nc1c(ccc2c1C(=O)c1c(cccc1)C2=O)c1nnc(o1)c1c(N)c2c(cc1)C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3202801, "pref_name": "BENZENE, 1-METHYL-4-PHENOXY-", "inchikey": "SSTNIXFHCIOCJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10H,1H3", "smiles": "Cc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3215044, "pref_name": "TRIMETHIDINIUM METHYL SULFATE", "inchikey": "ZOSQTCOGKFRDET-UHFFFAOYNA-L", "inchi": "InChI=1S/C17H36N2/c1-16(2)15-9-10-17(16,3)14-19(7,13-15)12-8-11-18(4,5)6/h15H,8-14H2,1-7H3/q+2/t15-,17+,19+/m1/s1", "smiles": "COS(=O)(=O)[O-].COS(=O)(=O)[O-].CC1(C)C2CCC1(C)C[N+](C)(CCC[N+](C)(C)C)C2"}, {"compound_id": 3436678, "pref_name": "4-((4-(DIMETHYLAMINO)PHENYL)DIAZENYL)-N-(4,6-DIMETHYLPYRIMIDIN-2-YL)BENZENE-SULFONAMIDE", "inchikey": "JWRBEAWAGZKOLM-VHXPQNKSSA-N", "inchi": "InChI=1S/C20H22N6O2S/c1-14-13-15(2)22-20(21-14)25-29(27,28)19-11-7-17(8-12-19)24-23-16-5-9-18(10-6-16)26(3)4/h5-13H,1-4H3,(H,21,22,25)/b24-23-", "smiles": "CN(C)c1ccc(cc1)N=Nc2ccc(cc2)S(=O)(=O)Nc3nc(C)cc(C)n3"}, {"compound_id": 3460246, "pref_name": "4-(1-(2,4-DICHLOROBENZYL)-4,7-DIMETHOXY-1H-INDOL-3-YL)-2-HYDROXY-4-OXOBUT-2-ENOIC ACID", "inchikey": "KHTFPIMWBVJNPJ-PXNMLYILSA-N", "inchi": "InChI=1S/C21H17Cl2NO6/c1-29-17-5-6-18(30-2)20-19(17)13(15(25)8-16(26)21(27)28)10-24(20)9-11-3-4-12(22)7-14(11)23/h3-8,10,26H,9H2,1-2H3,(H,27,28)/b16-8-", "smiles": "COc1ccc(OC)c2c1c(cn2Cc3ccc(Cl)cc3Cl)C(=O)\\C=C(/O)\\C(=O)O"}, {"compound_id": 3235659, "pref_name": "MANGANESE(II) ACETATE", "inchikey": "UOGMEBQRZBEZQT-UHFFFAOYSA-L", "inchi": "InChI=1/2C2H4O2.Mn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2", "smiles": "[Mn+2].CC(=O)[O-].CC(=O)[O-]"}, {"compound_id": 3197348, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-DIAMINO-4,5-DIHYDROXY-", "inchikey": "SJHHHHHQWQOCDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O4/c15-5-1-3-7(17)11-9(5)13(19)10-6(16)2-4-8(18)12(10)14(11)20/h1-4,17-18H,15-16H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(c(O)ccc1N)C2=O"}, {"compound_id": 3197326, "pref_name": "LINCOMYCIN B", "inchikey": "DZSDDKNXMARQMJ-AVXYAQEDSA-N", "inchi": "InChI=1S/C17H32N2O6S/c1-5-9-6-10(19(3)7-9)16(24)18-11(8(2)20)15-13(22)12(21)14(23)17(25-15)26-4/h8-15,17,20-23H,5-7H2,1-4H3,(H,18,24)/t8-,9-,10+,11-,12+,13-,14-,15-,17-/m1/s1", "smiles": "CC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O"}, {"compound_id": 3245412, "pref_name": "BENZENEACETIC ACID, 4-HYDROXY-", "inchikey": "XQXPVVBIMDBYFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)", "smiles": "OC(=O)Cc1ccc(O)cc1"}, {"compound_id": 3444349, "pref_name": "(E)-N-METHYL-3-(2-FLUOROPHENYL)-2-(PHENYL)-PROP-2-ENAMIDE", "inchikey": "XRYRVRGGSAWOPG-SDNWHVSQSA-N", "inchi": "InChI=1S/C16H14FNO/c1-18-16(19)14(12-7-3-2-4-8-12)11-13-9-5-6-10-15(13)17/h2-11H,1H3,(H,18,19)/b14-11+", "smiles": "CNC(=O)\\C(=C\\c1ccccc1F)\\c2ccccc2"}, {"compound_id": 3207880, "pref_name": "6-OCTEN-3-ONE, 4,7-DIMETHYL-", "inchikey": "WKQWDIFHKYWRTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-5-10(11)9(4)7-6-8(2)3/h6,9H,5,7H2,1-4H3", "smiles": "CCC(=O)C(C)CC=C(C)C"}, {"compound_id": 3220526, "pref_name": "4,5-DIPHENYL-4-OXAZOLINE-2-THIONE", "inchikey": "NYQSTRUSYDZNHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NOS/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H,16,18)", "smiles": "S=c1[nH]c(c(o1)c1ccccc1)c1ccccc1"}, {"compound_id": 3244613, "pref_name": "\u00df-PILOCARPINE HYDROCHLORIDE", "inchikey": "RNAICSBVACLLGM-KXNXZCPBSA-N", "inchi": "InChI=1/C11H16N2O2.ClH/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;/h5,7-8,10H,3-4,6H2,1-2H3;1H", "smiles": "Cl.CC[C@@H]1[C@@H](Cc2cncn2C)COC1=O"}, {"compound_id": 3458998, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-((S)-2-MERCAPTOHEXANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "FYKGXPQHPALQCK-WCSIJFPASA-N", "inchi": "InChI=1S/C27H34N2O4S/c1-2-3-11-23(34)24(30)29-27(16-7-8-17-27)26(33)28-22(25(31)32)18-19-12-14-21(15-13-19)20-9-5-4-6-10-20/h4-6,9-10,12-15,22-23,34H,2-3,7-8,11,16-18H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t22?,23-/m0/s1", "smiles": "CCCC[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 3220256, "pref_name": "1,8-DINITRONAPHTHALENE", "inchikey": "AVCSMMMOCOTIHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H", "smiles": "[O-][N+](=O)c1cccc2cccc(c12)[N+](=O)[O-]"}, {"compound_id": 3211714, "pref_name": "2-CHLOROHEPTANE", "inchikey": "PTSLUOSUHFGQHV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15Cl/c1-3-4-5-6-7(2)8/h7H,3-6H2,1-2H3", "smiles": "ClC(C)CCCCC"}, {"compound_id": 3254348, "pref_name": "TRISODIUM 5-[[4-CHLORO-6-(MORPHOLINO)-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(4-METHYL-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "KXXIXSOUNZEYLW-UHFFFAOYSA-K", "inchi": "InChI=1/C24H22ClN7O11S3.3Na/c1-12-2-3-15(17(8-12)45(37,38)39)30-31-20-18(46(40,41)42)10-13-9-14(44(34,35)36)11-16(19(13)21(20)33)26-23-27-22(25)28-24(29-23)32-4-6-43-7-5-32;;;/h2-3,8-11,33H,4-7H2,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,26,27,28,29);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C=C(C(N=NC3=CC=C(C=C3S(=O)(=O)[O-])C)=C(O)C2C(=C1)NC4=NC(Cl)=NC(=N4)N5CCOCC5)S(=O)(=O)[O-]"}, {"compound_id": 3206470, "pref_name": "(7Z,9E)-DODECA-7,9-DIENYL ACETATE", "inchikey": "LLRZUAWETKPZJO-SCFJQAPRSA-N", "inchi": "InChI=1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h4-7H,3,8-13H2,1-2H3/b5-4-,7-6+", "smiles": "CC(=O)OC=CC=CCCCCCCCC"}, {"compound_id": 3197353, "pref_name": "7-HYDROXY-6-METHOXYISOFLAVONE", "inchikey": "GQVNHXNTSMARSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-15-7-11-14(8-13(15)17)20-9-12(16(11)18)10-5-3-2-4-6-10/h2-9,17H,1H3", "smiles": "COc1cc2c(cc1O)occ(c1ccccc1)c2=O"}, {"compound_id": 3441704, "pref_name": "CIS-5-(6-CHLOROPYRIDIN-3-YL)-N-(2-ETHOXYPHENYL)-4-METHYL-2-THIOXOOXAZOLIDINE-3-CARBOXAMIDE", "inchikey": "FAMKUDBNCYFCRQ-BDJLRTHQSA-N", "inchi": "InChI=1S/C18H18ClN3O3S/c1-3-24-14-7-5-4-6-13(14)21-17(23)22-11(2)16(25-18(22)26)12-8-9-15(19)20-10-12/h4-11,16H,3H2,1-2H3,(H,21,23)/t11-,16-/m1/s1", "smiles": "CCOc1ccccc1NC(=O)N2[C@H](C)[C@@H](OC2=S)c3ccc(Cl)nc3"}, {"compound_id": 3445830, "pref_name": "N'-(BUT-3-EN-2-YLIDENE)-4-FLUOROBENZOHYDRAZIDE", "inchikey": "KDYAHNFDHDACHZ-MDWZMJQESA-N", "inchi": "InChI=1S/C11H11FN2O/c1-3-8(2)13-14-11(15)9-4-6-10(12)7-5-9/h3-7H,1H2,2H3,(H,14,15)/b13-8+", "smiles": "C\\C(=N/NC(=O)c1ccc(F)cc1)\\C=C"}, {"compound_id": 3437645, "pref_name": "1-(3-(4-(2-FLUOROPHENYL)PIPERAZIN-1-YL)PROPYL)PYRROLIDIN-2-ONE", "inchikey": "MGTPYLFWTZXXKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24FN3O/c18-15-5-1-2-6-16(15)20-13-11-19(12-14-20)8-4-10-21-9-3-7-17(21)22/h1-2,5-6H,3-4,7-14H2", "smiles": "Fc1ccccc1N2CCN(CCCN3CCCC3=O)CC2"}, {"compound_id": 3227171, "pref_name": "2-(((HEPTADECAFLUOROOCTYL)SULFONYL)METHYLAMINO)ETHYL METHACRYLATE", "inchikey": "UZMOXNBUTMPDCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F17NO4S/c1-6(2)7(34)37-5-4-33(3)38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h1,4-5H2,2-3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C(=C)C"}, {"compound_id": 3216624, "pref_name": "METHYL LINOLENATE", "inchikey": "DVWSXZIHSUZZKJ-YSTUJMKBSA-N", "inchi": "InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-", "smiles": "CCC=C/C/C=CCC=C/CCCCCCCC(=O)OC"}, {"compound_id": 3436642, "pref_name": "(2E)-3-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-1-PHENYL-PROP-2-EN-1-ONE", "inchikey": "LWGWAIVHJAIWEJ-JXMROGBWSA-N", "inchi": "InChI=1S/C19H12Cl2O2/c20-16-9-6-14(12-17(16)21)19-11-8-15(23-19)7-10-18(22)13-4-2-1-3-5-13/h1-12H/b10-7+", "smiles": "Clc1ccc(cc1Cl)c2oc(\\C=C\\C(=O)c3ccccc3)cc2"}, {"compound_id": 3236420, "pref_name": "INDOLE-5-CARBOXYLIC ACID", "inchikey": "IENZCGNHSIMFJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)", "smiles": "[O-]C(=O)c1ccc2[nH]ccc2c1"}, {"compound_id": 3254826, "pref_name": "N-[5-[[2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-1-OXOBUTYL]AMINO]-2-CHLOROPHENYL]-4,4-DIMETHYL-3-OXOVALERAMIDE", "inchikey": "ICYVXWDOPHKLQR-UHFFFAOYSA-N", "inchi": "InChI=1/C33H47ClN2O4/c1-11-26(40-27-17-14-21(32(7,8)12-2)18-23(27)33(9,10)13-3)30(39)35-22-15-16-24(34)25(19-22)36-29(38)20-28(37)31(4,5)6/h14-19,26H,11-13,20H2,1-10H3,(H,35,39)(H,36,38)", "smiles": "O=C(NC1=CC(=CC=C1Cl)NC(=O)C(OC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC)CC)CC(=O)C(C)(C)C"}, {"compound_id": 3247020, "pref_name": "2-(METHYLAMINO)TOLUENE-4-SULPHONIC ACID", "inchikey": "JGRPAFZFWIYCMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3S/c1-6-3-4-7(13(10,11)12)5-8(6)9-2/h3-5,9H,1-2H3,(H,10,11,12)", "smiles": "CNc1c(C)ccc(c1)S(=O)(=O)O"}, {"compound_id": 3261335, "pref_name": "6-(DIMETHYLAMINO)-N,N,N',N'-TETRAMETHYL-1,3,5-TRIAZINE-2,4-DISULPHENAMIDE", "inchikey": "SVYDQUDPOZJXNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N6S2/c1-13(2)7-10-8(16-14(3)4)12-9(11-7)17-15(5)6/h1-6H3", "smiles": "CN(C)Sc1nc(nc(SN(C)C)n1)N(C)C"}, {"compound_id": 3251390, "pref_name": "DISODIUM (Z,E)-(\u00b1)-4-(7-METHOXY-3,7-DIMETHYLOCTYLIDENE)-3-METHYLPENT-2-ENE-1,5-DIOATE", "inchikey": "IWKNJYKHJUQZSN-UHFFFAOYSA-L", "inchi": "InChI=1/C17H28O5.2Na/c1-12(7-6-10-17(3,4)22-5)8-9-14(16(20)21)13(2)11-15(18)19;;/h9,11-12H,6-8,10H2,1-5H3,(H,18,19)(H,20,21);;/q;2*+1/p-2", "smiles": "COC(C)(C)CCCC(C)CC=C(C(=CC(=O)O[Na])C)C(=O)O[Na]"}, {"compound_id": 3246709, "pref_name": "C15-DATS", "inchikey": "KMIIEIPAFHPFND-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34O3S/c1-3-5-6-7-8-9-11-18-13-12-17(10-4-2)21-16-19(25(22,23)24)14-15-20(18)21/h14-18H,3-13H2,1-2H3,(H,22,23,24)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCCC)CCC"}, {"compound_id": 3435648, "pref_name": "2-ACETAMIDO-N-ISOPROPYLACRYLAMIDE", "inchikey": "NTMSHQZSFRTDDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N2O2/c1-5(2)9-8(12)6(3)10-7(4)11/h5H,3H2,1-2,4H3,(H,9,12)(H,10,11)", "smiles": "CC(C)NC(=O)C(=C)NC(=O)C"}, {"compound_id": 3212060, "pref_name": "4-CHLOROBENZALDEHYDE", "inchikey": "AVPYQKSLYISFPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H", "smiles": "Clc1ccc(C=O)cc1"}, {"compound_id": 3221987, "pref_name": "FLUMOXONIDE", "inchikey": "IUIYEHXOIMMQJY-NGXOUOCZSA-N", "inchi": "InChI=1/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC5OC(OC5(C(=O)C(OC)OC)C4(C)CC(O)C32F)(C)C)C"}, {"compound_id": 3230892, "pref_name": "BENZENE, (2-ETHOXYETHYL)-", "inchikey": "YLQUZJVSFHZOBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-2-11-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "smiles": "CCOCCc1ccccc1"}, {"compound_id": 3229528, "pref_name": "2,3-DIHYDRO-2-HYDROXY-5-NITRO-2-PHENYL-1H-PYRIMIDIN-4-ONE", "inchikey": "MJRPEWPUAWOOQS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9N3O4/c14-9-8(13(16)17)6-11-10(15,12-9)7-4-2-1-3-5-7/h1-6,11,15H,(H,12,14)", "smiles": "O=C1NC(O)(NC=C1[N+](=O)[O-])C=2C=CC=CC2"}, {"compound_id": 3207015, "pref_name": "1,2-DIHYDRO-4-[(ISOPROPYL)AMINO]-1,5-DIMETHYL-2-PHENYL-3H-PYRAZOL-3-ONE HYDROCHLORIDE", "inchikey": "WJPVTNJDDFIBKU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19N3O.ClH/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12;/h5-10,15H,1-4H3;1H", "smiles": "Cl.CC(C)NC1=C(C)N(C)N(C1=O)c2ccccc2"}, {"compound_id": 3222593, "pref_name": "2-[CHLORO(4-METHOXYPHENYL)METHYLENE]BUTYRALDEHYDE", "inchikey": "ABWVUAVDXVJZPA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13ClO2/c1-3-9(8-14)12(13)10-4-6-11(15-2)7-5-10/h4-8H,3H2,1-2H3", "smiles": "O=CC(=C(Cl)C1=CC=C(OC)C=C1)CC"}, {"compound_id": 2127022, "pref_name": "INIPARIB", "inchikey": "MDOJTZQKHMAPBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)", "smiles": "NC(=O)c1ccc(I)c([N+](=O)[O-])c1"}, {"compound_id": 3260236, "pref_name": "4-(4-HYDROXY-4-METHYLPENTYL)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "ORMHZBNNECIKOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3", "smiles": "CC(C)(O)CCCC1=CCC(CC1)C=O"}, {"compound_id": 3194121, "pref_name": "DISODIUM 3-[[4'-[[6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXYNAPHTHALENE-1-SULPHONATE", "inchikey": "DAJBCNLVMRSDEZ-NIOMPGPNSA-N", "inchi": "InChI=1S/C40H31N5O10S2/c1-54-34-19-23(12-16-31(34)42-44-33-22-36(56(48,49)50)29-10-6-7-11-30(29)39(33)46)24-13-17-32(35(20-24)55-2)43-45-38-37(57(51,52)53)21-25-18-27(14-15-28(25)40(38)47)41-26-8-4-3-5-9-26/h3-22,33,38,41H,1-2H3,(H,48,49,50)(H,51,52,53)/b44-42+,45-43+", "smiles": "[Na+].[Na+].COc1cc(ccc1NN=C/2C=C(c3ccccc3C2=O)[S]([O-])(=O)=O)c4ccc(NN=C/5C(=O)c6ccc(Nc7ccccc7)cc6C=C5[S]([O-])(=O)=O)c(OC)c4"}, {"compound_id": 3210306, "pref_name": "(S)-MIANSERIN, 8-HYDROXY", "inchikey": "IXAPYQICIDTITB-GOSISDBHSA-N", "inchi": "InChI=1S/C18H20N2O/c1-19-8-9-20-17-11-15(21)7-6-14(17)10-13-4-2-3-5-16(13)18(20)12-19/h2-7,11,18,21H,8-10,12H2,1H3/t18-/m1/s1", "smiles": "CN1CCN2c3cc(ccc3Cc3ccccc3[C@H]2C1)O"}, {"compound_id": 3444357, "pref_name": "(E)-1-FLUORO-4-(4-METHOXYSTYRYL)BENZENE ", "inchikey": "RWZRJLFTAMZFCM-NSCUHMNNSA-N", "inchi": "InChI=1S/C15H13FO/c1-17-15-10-6-13(7-11-15)3-2-12-4-8-14(16)9-5-12/h2-11H,1H3/b3-2+", "smiles": "COc1ccc(\\C=C\\c2ccc(F)cc2)cc1"}, {"compound_id": 3237679, "pref_name": "1(2H)-NAPHTHALENONE, 3,4-DIHYDRO-6-METHYL-", "inchikey": "FPOGGJAFMWYNLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O/c1-8-5-6-10-9(7-8)3-2-4-11(10)12/h5-7H,2-4H2,1H3", "smiles": "Cc1ccc2C(=O)CCCc2c1"}, {"compound_id": 3244511, "pref_name": 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"InChI=1S/C34H28ClN3O3/c35-27-13-16-30(23-8-6-22(20-36)7-9-23)26(18-27)21-41-29-14-10-24(11-15-29)33-37-31-19-25(34(39)40)12-17-32(31)38(33)28-4-2-1-3-5-28/h6-19,28H,1-5,21H2,(H,39,40)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4cc(Cl)ccc4c5ccc(cc5)C#N)cc3)n2C6CCCCC6"}, {"compound_id": 3244306, "pref_name": "5,6-DIHYDROBIS[1,3]BENZODIOXOLO[5,6-A:5\u2032,6\u2032-G]QUINOLIZINIUM", "inchikey": "IDEMWTMCJLNBDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14NO4/c1-2-20-8-13-6-18-17(22-9-23-18)5-12(13)3-15(20)14-7-19-16(4-11(1)14)21-10-24-19/h3-8H,1-2,9-10H2/q+1", "smiles": "C1C[N+]2=CC3=CC4=C(C=C3C=C2C5=CC6=C(C=C51)OCO6)OCO4"}, {"compound_id": 3459169, "pref_name": "4,5-DIPHENYL-3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1,2,4-OXADIAZOLE", "inchikey": "QYSJAKYBEZNJGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN2O/c21-17-13-11-15(12-14-17)19-22-24-20(16-7-3-1-4-8-16)23(19)18-9-5-2-6-10-18/h1-14,20H", "smiles": "Clc1ccc(cc1)C2=NOC(N2c3ccccc3)c4ccccc4"}, {"compound_id": 3426708, "pref_name": "3-(1-PIPERIDINOPROPYL)-6-PROPAONYL BENZOOXAZOLIN-2-ONE ", "inchikey": "UUIUKURBZCYZSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O3/c1-2-16(21)14-7-8-15-17(13-14)23-18(22)20(15)12-6-11-19-9-4-3-5-10-19/h7-8,13H,2-6,9-12H2,1H3", "smiles": "CCC(=O)c1ccc2N(CCCN3CCCCC3)C(=O)Oc2c1"}, {"compound_id": 3248451, "pref_name": "2-[(5-AMINO-2-METHOXYPHENYL)SULPHONYL]ETHANOL HYDROCHLORIDE", "inchikey": "YFLFCBIPJWWXKH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO4S.ClH/c1-14-8-3-2-7(10)6-9(8)15(12,13)5-4-11;/h2-3,6,11H,4-5,10H2,1H3;1H", "smiles": "Cl.O=S(=O)(C1=CC(N)=CC=C1OC)CCO"}, {"compound_id": 3242448, "pref_name": "SPINETORAM J", "inchikey": "GOENIMGKWNZVDA-CGABPWNZSA-N", "inchi": "InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40+,41-,42-/m1/s1", "smiles": "CCO[C@H]1[C@@H](OC)[C@H](C)O[C@H](O[C@@H]2C[C@H]3CC[C@H]4[C@@H]5CC(=O)O[C@@H](CC)CCC[C@H](O[C@H]6CC[C@@H]([C@@H](C)O6)N(C)C)[C@@H](C)C(=O)C5=C[C@H]4[C@@H]3C2)[C@@H]1OC"}, {"compound_id": 3220958, "pref_name": "(2E,6Z)-NONA-2,6-DIENENITRILE", "inchikey": "DSOXXQLCMAEPEZ-ODYTWBPASA-N", "inchi": "InChI=1/C9H13N/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8H,2,5-6H2,1H3", "smiles": "CCC=C/CCC=CC#N"}, {"compound_id": 3442678, "pref_name": "5,6-DIMETHOXY-2-[1-THIOXO(4-TOLUIDINO)METHYL-4-PIPERIDYL-METHYL]-1-INDANONE", "inchikey": "CECDOMGYOWKXDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N2O3S/c1-16-4-6-20(7-5-16)26-25(31)27-10-8-17(9-11-27)12-19-13-18-14-22(29-2)23(30-3)15-21(18)24(19)28/h4-7,14-15,17,19H,8-13H2,1-3H3,(H,26,31)", "smiles": "COc1cc2CC(CC3CCN(CC3)C(=S)Nc4ccc(C)cc4)C(=O)c2cc1OC"}, {"compound_id": 3440565, "pref_name": "CALONECTRIN", "inchikey": "GUFZVAXCSMDEQP-BZIXAJQCSA-N", "inchi": 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{"compound_id": 3435110, "pref_name": "(R)-1-((4,10-DIBROMO-3,6,7-TRIMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "FMDSQPJLTLTJCK-HXUWFJFHSA-N", "inchi": "InChI=1S/C27H32Br2N2O4/c1-6-30(7-2)27(32)20-9-8-12-31(20)15-19-17-13-22(34-4)23(35-5)14-18(17)24-16(25(19)28)10-11-21(33-3)26(24)29/h10-11,13-14,20H,6-9,12,15H2,1-5H3/t20-/m1/s1", "smiles": "CCN(CC)C(=O)[C@H]1CCCN1Cc2c(Br)c3ccc(OC)c(Br)c3c4cc(OC)c(OC)cc24"}, {"compound_id": 3218469, "pref_name": "1-DODECANAMINE", "inchikey": "JRBPAEWTRLWTQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3", "smiles": "CCCCCCCCCCCCN"}, {"compound_id": 3429907, "pref_name": "2-(2-(4-CHLOROBENZYLOXY)-5-FLUOROBENZYLIDENE)HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "WGXFVCQKPVRXKR-DNTJNYDQSA-N", "inchi": "InChI=1S/C15H14ClFN4O/c16-12-3-1-10(2-4-12)9-22-14-6-5-13(17)7-11(14)8-20-21-15(18)19/h1-8H,9H2,(H4,18,19,21)/b20-8+", "smiles": "NC(=N)N\\N=C\\c1cc(F)ccc1OCc2ccc(Cl)cc2"}, {"compound_id": 3257000, "pref_name": "BENZENAMINE, 2-BROMO-", "inchikey": "AOPBDRUWRLBSDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2", "smiles": "NC1=C(Br)C=CC=C1"}, {"compound_id": 3246621, "pref_name": "2-HYDROXY-3-(OCTADECYLOXY)PROPYL ACETATE", "inchikey": "WEZCLBNXPTWPDH-UHFFFAOYSA-N", "inchi": "InChI=1/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-23(25)21-27-22(2)24/h23,25H,3-21H2,1-2H3", "smiles": "O=C(OCC(O)COCCCCCCCCCCCCCCCCCC)C"}, {"compound_id": 3248024, "pref_name": "3-HYDROXY-2-(METHOXYMETHYL)-2-METHYLPROPIONALDEHYDE", "inchikey": "IGLBINVHKGTFGH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O3/c1-6(3-7,4-8)5-9-2/h3,8H,4-5H2,1-2H3", "smiles": "O=CC(C)(CO)COC"}, {"compound_id": 3450935, "pref_name": "5-(1-BUTYL-1,2,5,6-TETRAHYDROPYRIDIN-3-YL)-3-METHYL-1,2,4-THIADIAZOLE", "inchikey": "GCDMWQWKNIOSPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3S/c1-3-4-7-15-8-5-6-11(9-15)12-13-10(2)14-16-12/h6H,3-5,7-9H2,1-2H3", "smiles": 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"InChI=1S/C15H12O2/c16-14-8-4-7-13(11-14)15(17)10-9-12-5-2-1-3-6-12/h1-11,16H/b10-9+", "smiles": "Oc1cccc(c1)C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3244515, "pref_name": "RG12525", "inchikey": "SOMUITKIBMREBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19N5O2/c1-3-7-22(24-26-28-29-27-24)18(6-1)15-30-20-11-13-21(14-12-20)31-16-19-10-9-17-5-2-4-8-23(17)25-19/h1-14H,15-16H2,(H,26,27,28,29)", "smiles": "c1ccc(c(c1)COc1ccc(cc1)OCc1ccc2ccccc2n1)c1n[nH]nn1"}, {"compound_id": 3217603, "pref_name": "DIETHYL L-GLUTAMATE HYDROCHLORIDE", "inchikey": "WSEQLMQNPBNMSL-FJXQXJEOSA-N", "inchi": "InChI=1/C9H17NO4.ClH/c1-3-13-8(11)6-5-7(10)9(12)14-4-2;/h7H,3-6,10H2,1-2H3;1H", "smiles": "Cl.O=C(OCC)CCC(N)C(=O)OCC"}, {"compound_id": 3215870, "pref_name": "2-(2-METHOXYPHENYL)ACETAMIDE", "inchikey": "QHOOQLXZKWMYCC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO2/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)", "smiles": "O=C(N)CC=1C=CC=CC1OC"}, {"compound_id": 3261930, "pref_name": 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"NS(=O)(=O)c1ncccc1C(F)(F)F"}, {"compound_id": 3226048, "pref_name": "ETORPHINE", "inchikey": "CAHCBJPUTCKATP-FAWZKKEFSA-N", "inchi": "InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1", "smiles": "CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1OC4=C(O)C=CC5=C4[C@]21CCN(C)[C@@H]3C5"}, {"compound_id": 3209253, "pref_name": "D-GLUCITOL 1,3,4,5,6-PENTALAURATE", "inchikey": "SIEDUZNVHFJQQF-LVOMGTGVSA-N", "inchi": "InChI=1S/C66H124O11/c1-6-11-16-21-26-31-36-41-46-51-60(68)73-56-58(67)65(76-63(71)54-49-44-39-34-29-24-19-14-9-4)66(77-64(72)55-50-45-40-35-30-25-20-15-10-5)59(75-62(70)53-48-43-38-33-28-23-18-13-8-3)57-74-61(69)52-47-42-37-32-27-22-17-12-7-2/h58-59,65-67H,6-57H2,1-5H3/t58-,59+,65+,66+/m0/s1", "smiles": "CCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](OC(=O)CCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC"}, {"compound_id": 3256420, "pref_name": "4A-HYDROXYTETRAHYDROBIOPTERIN", "inchikey": "KJKIEFUPAPPGBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)", "smiles": "CC(O)C(O)C1CN=C2NC(=NC(=O)C2(O)N1)N"}, {"compound_id": 3222093, "pref_name": "1,5-DIHYDROXYNAPHTHALENE", "inchikey": "BOKGTLAJQHTOKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6,11-12H", "smiles": "Oc1cccc2c(O)cccc12"}, {"compound_id": 3440746, "pref_name": "4-HYDROXYBUT-2-YNYL DIPHOSPHATE", "inchikey": "MRBQWRLYZUORCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O8P2/c5-3-1-2-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,(H,9,10)(H2,6,7,8)", "smiles": "OCC#CCOP(=O)(O)OP(=O)(O)O"}, {"compound_id": 3199015, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 15 EO", "inchikey": "ZVEHJHFYASSLLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H100O19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-54-19-21-56-23-25-58-27-29-60-31-33-62-35-37-64-39-41-66-43-45-68-46-44-67-42-40-65-38-36-63-34-32-61-30-28-59-26-24-57-22-20-55-18-16-50(53)69-48-49(52)47-51/h49,51-52H,2-48H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3217365, "pref_name": "SODIUM TETRADECENYL SULPHATE", "inchikey": "ZKVAPRXKDPAASB-UHFFFAOYSA-M", "inchi": "InChI=1/C14H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h13-14H,2-12H2,1H3,(H,15,16,17);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OC=CCCCCCCCCCCCC"}, {"compound_id": 3210974, "pref_name": "HYDROGEN N-[4-[[4-[BUTYL(2-SULPHONATOETHYL)AMINO]PHENYL][4-[(4-ETHOXYPHENYL)AMINO]PHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE]-N-(2-SULPHONATOETHYL)BUTYLAMMONIUM, MONOSODIUM SALT", "inchikey": "HXSSZQWGXVNLFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H51N3O7S2/c1-4-7-25-41(27-29-50(43,44)45)36-19-11-32(12-20-36)39(31-9-15-34(16-10-31)40-35-17-23-38(24-18-35)49-6-3)33-13-21-37(22-14-33)42(26-8-5-2)28-30-51(46,47)48/h9-24,39-40H,4-8,25-30H2,1-3H3,(H,43,44,45)(H,46,47,48)", "smiles": "[Na+].CCCCN(CC[S]([O-])(=O)=O)c1ccc(cc1)[C+](c2ccc(Nc3ccc(OCC)cc3)cc2)c4ccc(cc4)N(CCCC)CC[S]([O-])(=O)=O"}, {"compound_id": 3431320, "pref_name": "(2E)-1-(2'-HYDROXY-3'-BROMO-4',6'-DIMETHOXYPHENYL)-3-(2-CHLOROPHENYL)-2-PROPEN-1-ONE ", "inchikey": "VPGPCFWKYICPFT-BQYQJAHWSA-N", "inchi": "InChI=1S/C17H14BrClO4/c1-22-13-9-14(23-2)16(18)17(21)15(13)12(20)8-7-10-5-3-4-6-11(10)19/h3-9,21H,1-2H3/b8-7+", "smiles": "COc1cc(OC)c(C(=O)\\C=C\\c2ccccc2Cl)c(O)c1Br"}, {"compound_id": 3196037, "pref_name": "BELOXAMIDE", "inchikey": "NUTAQRYCLMZJIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO2/c1-16(20)19(21-15-18-11-6-3-7-12-18)14-8-13-17-9-4-2-5-10-17/h2-7,9-12H,8,13-15H2,1H3", "smiles": "CC(=O)N(CCCc1ccccc1)OCc2ccccc2"}, {"compound_id": 3251095, "pref_name": "2-OCTANONE", "inchikey": "ZPVFWPFBNIEHGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3", "smiles": "CCCCCCC(C)=O"}, {"compound_id": 3454549, "pref_name": "6-(2-CHLORO-6-FLUORO-4-(TRIFLUOROMETHYL)PHENOXY)-1-(PROP-2-YNYL)-1H-BENZO[D][1,2,3]TRIAZOLE", "inchikey": "AGICBTLERDVQCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8ClF4N3O/c1-2-5-24-14-8-10(3-4-13(14)22-23-24)25-15-11(17)6-9(7-12(15)18)16(19,20)21/h1,3-4,6-8H,5H2", "smiles": "Fc1cc(cc(Cl)c1Oc2ccc3nnn(CC#C)c3c2)C(F)(F)F"}, {"compound_id": 3211310, "pref_name": "(+/-)-1,2-DIPHENYLETHYLENEDIAMINE", "inchikey": "PONXTPCRRASWKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2", "smiles": "NC(C(N)c1ccccc1)c2ccccc2"}, {"compound_id": 3445838, "pref_name": "1-(NAPHTHA[1,2-D]THIAZOL-2-YL)-3-O-TOLYLTHIOUREA", "inchikey": "SFORDMWILSRNLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3S2/c1-12-6-2-5-9-15(12)20-18(23)22-19-21-17-14-8-4-3-7-13(14)10-11-16(17)24-19/h2-11H,1H3,(H2,20,21,22,23)", "smiles": "Cc1ccccc1NC(=S)Nc2nc3c(ccc4ccccc34)s2"}, {"compound_id": 3205315, "pref_name": "NAPHTHALENE-1,4-DIYL DIACETATE", "inchikey": "SFAVMNCWIUOBCX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12O4/c1-9(15)17-13-7-8-14(18-10(2)16)12-6-4-3-5-11(12)13/h3-8H,1-2H3", "smiles": "O=C(OC1=CC=C(OC(=O)C)C=2C=CC=CC12)C"}, {"compound_id": 3123018, "pref_name": "SUBASUMSTAT", "inchikey": "IAKPXYFFBURVCV-JWDANJKUSA-N", "inchi": "InChI=1S/C25H28ClN5O5S2/c1-13-17(22-18-8-16(26)4-2-14(18)6-7-29-22)9-21(37-13)24(33)19-10-28-12-30-25(19)31-20-5-3-15(23(20)32)11-36-38(27,34)35/h2,4,8-10,12,15,20,22-23,29,32H,3,5-7,11H2,1H3,(H2,27,34,35)(H,28,30,31)/t15-,20-,22+,23-/m1/s1", "smiles": "Cc1sc(C(=O)c2cncnc2N[C@@H]2CC[C@H](COS(N)(=O)=O)[C@H]2O)cc1[C@@H]1NCCc2ccc(Cl)cc21"}, {"compound_id": 3434505, "pref_name": "2BETA-(2-BROMOETHOXY)CLOVAN-9ALPHA-OL", "inchikey": "HGAJAVYGWDIQDA-AUOOEQCUSA-N", "inchi": "InChI=1S/C17H29BrO2/c1-15(2)10-14(20-9-8-18)17-7-5-13(19)16(3,11-17)6-4-12(15)17/h12-14,19H,4-11H2,1-3H3/t12-,13+,14-,16-,17-/m0/s1", "smiles": "CC1(C)C[C@H](OCCBr)[C@]23CC[C@@H](O)[C@@](C)(CC[C@@H]12)C3"}, {"compound_id": 3236934, "pref_name": "DISODIUM 2-[3-(2,5-DICHLOROPHENYL)-1-ETHYLTRIAZEN-2-YL]-5-SULPHONATOBENZOATE", "inchikey": "VDQDUWNLKBRASU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2N3O5S/c1-2-20(19-18-13-7-9(16)3-5-12(13)17)14-6-4-10(26(23,24)25)8-11(14)15(21)22/h3-8H,2H2,1H3,(H,21,22)(H,23,24,25)", "smiles": "[Na+].[Na+].CCN(N=Nc1cc(Cl)ccc1Cl)c2ccc(cc2C([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3206133, "pref_name": "COTININE N-OXIDE", "inchikey": "CIPULDKLIIVIER-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3", "smiles": "CN1C(CCC1=O)C2=C[N+](=CC=C2)[O-]"}, {"compound_id": 3215277, "pref_name": "METHYL 5-METHOXY-1H-INDOLE-2-CARBOXYLATE", "inchikey": "OXXJVMUTSUYQBR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NO3/c1-14-8-3-4-9-7(5-8)6-10(12-9)11(13)15-2/h3-6,12H,1-2H3", "smiles": "O=C(OC)C1=CC=2C=C(OC)C=CC2N1"}, {"compound_id": 3446566, "pref_name": "4-CHLORO-N2-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL)-5-(TRIFLUOROMETHYL)BENZENE-1,2,3-TRIAMINE", "inchikey": "BQSFNWUOCXDPDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2F6N4/c14-6-1-4(12(16,17)18)3-24-11(6)25-10-7(22)2-5(13(19,20)21)8(15)9(10)23/h1-3H,22-23H2,(H,24,25)", "smiles": "Nc1cc(c(Cl)c(N)c1Nc2ncc(cc2Cl)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3453922, "pref_name": "METHYL 2-(3-((2,4-DIMETHYLPHENOXY)METHYL)PHENYL)-2-METHOXYACETATE", "inchikey": "HYOYMWOEAVHIKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O4/c1-13-8-9-17(14(2)10-13)23-12-15-6-5-7-16(11-15)18(21-3)19(20)22-4/h5-11,18H,12H2,1-4H3", "smiles": "COC(C(=O)OC)c1cccc(COc2ccc(C)cc2C)c1"}, {"compound_id": 3195824, "pref_name": "1,3-DIETHYL-2-[2-(1-METHYL-2-PHENYL-1H-INDOL-3-YL)VINYL]-1H-IMIDAZO[4,5-B]QUINOXALINIUM TOLUENE-P-SULPHONATE", "inchikey": "RFQAAUHMUSZNFK-RZLHGTIFSA-N", "inchi": "InChI=1/C30H29N5.C7H8O3S/c1-4-34-27(35(5-2)30-29(34)31-24-16-10-11-17-25(24)32-30)20-19-23-22-15-9-12-18-26(22)33(3)28(23)21-13-7-6-8-14-21;1-6-2-4-7(5-3-6)11(8,9)10/h6-20,27H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)", "smiles": "CCN1C(C=Cc2c(c3ccccc3)n(C)c4ccccc24)[NH+](CC)c5nc6ccccc6nc15.Cc7ccc(cc7)S(=O)(=O)[O-]"}, {"compound_id": 3455574, "pref_name": "N-(1-(4-TERT-BUTYLPHENYL)-2-METHYLPROP-1-ENYL)-2-CHLORO-N-(2-METHOXYETHYL)ACETAMIDE", "inchikey": "WYTDYHCEKCMMJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClNO2/c1-14(2)18(21(11-12-23-6)17(22)13-20)15-7-9-16(10-8-15)19(3,4)5/h7-10H,11-13H2,1-6H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1ccc(cc1)C(C)(C)C"}, {"compound_id": 3210826, "pref_name": "N-METHYLPHENETHYLAMINE", "inchikey": "SASNBVQSOZSTPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3", "smiles": "CNCCc1ccccc1"}, {"compound_id": 3454785, "pref_name": "5-ISOPROPYL-N,N,5-TRIMETHYL-1,3-DINITRO-5,6,7,8-TETRAHYDRONAPHTHALEN-2-AMINE", "inchikey": "SAMZASMCXUGDBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3O4/c1-10(2)16(3)8-6-7-11-12(16)9-13(18(20)21)15(17(4)5)14(11)19(22)23/h9-10H,6-8H2,1-5H3", "smiles": "CC(C)C1(C)CCCc2c(c(N(C)C)c(cc12)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3227268, "pref_name": "THIAMIPRINE", "inchikey": "YFTWHEBLORWGNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N8O2S/c1-16-3-13-6(17(18)19)8(16)20-7-4-5(12-2-11-4)14-9(10)15-7/h2-3H,1H3,(H3,10,11,12,14,15)", "smiles": "Cn1cnc(c1Sc1nc(N)nc2c1[nH]cn2)[N+](=O)[O-]"}, {"compound_id": 2123398, "pref_name": "CHLORAMBUCIL", "inchikey": "JCKYGMPEJWAADB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)", "smiles": "O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1"}, {"compound_id": 3441845, "pref_name": "5'-(3,4-DIACETOXYBUT-1-YNYL)-2,2'-BITHIOPHENE", "inchikey": "RGIIXLVKXLFDLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3", "smiles": "CC(=O)OCC(OC(=O)C)C#Cc1ccc(s1)c2cccs2"}, {"compound_id": 3197643, "pref_name": "1,5-DIMETHYLBICYCLO[3.2.1]OCTAN-8-ONE", "inchikey": "MFKQEGZHSFZHAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-9-4-3-5-10(2,7-6-9)8(9)11/h3-7H2,1-2H3", "smiles": "CC12CCC(C)(CCC1)C2=O"}, {"compound_id": 3197791, "pref_name": "2,4,6-TRIBROMOETHYL\u00c2\u00adBENZENE", "inchikey": "GXAJNAGLVPTPEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Br3/c1-2-6-7(10)3-5(9)4-8(6)11/h3-4H,2H2,1H3", "smiles": "CCc1c(Br)cc(Br)cc1Br"}, {"compound_id": 3246927, "pref_name": "1-(4-METHYLPHENYL)-3-(1-PYRROLIDINYL)PROPAN-1-ONE HYDROCHLORIDE", "inchikey": "LZTSEHXSSHJUIV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO.ClH/c1-12-4-6-13(7-5-12)14(16)8-11-15-9-2-3-10-15;/h4-7H,2-3,8-11H2,1H3;1H", "smiles": "Cl.O=C(C1=CC=C(C=C1)C)CCN2CCCC2"}, {"compound_id": 3249397, "pref_name": "HYDROXY(6-METHYL-2-PYRIDYL)METHYL 6-METHYL-2-PYRIDYL KETONE", "inchikey": "IDUIGZZRUKXMOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N2O2/c1-9-5-3-7-11(15-9)13(17)14(18)12-8-4-6-10(2)16-12/h3-8,13,17H,1-2H3", "smiles": "O=C(C=1N=C(C=CC1)C)C(O)C2=NC(=CC=C2)C"}, {"compound_id": 3234053, "pref_name": "1-(1-METHYLPIPERIDIN-2-YL)PROPAN-2-ONE", "inchikey": "TYHJMEIBGDDCPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3", "smiles": "CC(=O)CC1CCCCN1C"}, {"compound_id": 3232744, "pref_name": "BUTYL HYDROGEN TETRABROMOPHTHALATE", "inchikey": "NMYAGQGGKVRMGI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10Br4O4/c1-2-3-4-20-12(19)6-5(11(17)18)7(13)9(15)10(16)8(6)14/h2-4H2,1H3,(H,17,18)", "smiles": "O=C(O)C=1C(Br)=C(Br)C(Br)=C(Br)C1C(=O)OCCCC"}, {"compound_id": 3448723, "pref_name": "7-NITRO-3H-BENZO[C][1,2]DITHIOLE OXALATE", "inchikey": "XCSWVXBUIAZHAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO2S2.C2H2O4/c9-8(10)6-3-1-2-5-4-11-12-7(5)6;3-1(4)2(5)6/h1-3H,4H2;(H,3,4)(H,5,6)", "smiles": "OC(=O)C(=O)O.[O-][N+](=O)c1cccc2CSSc12"}, {"compound_id": 3440855, "pref_name": "AC-RRKKWFW-NH2", "inchikey": "BKJYCYKGOYTJPR-GEUARITBSA-N", "inchi": "InChI=1S/C57H82N18O8/c1-34(76)69-42(23-13-27-65-56(61)62)50(78)72-45(24-14-28-66-57(63)64)52(80)70-43(21-9-11-25-58)51(79)71-44(22-10-12-26-59)53(81)75-48(31-37-33-68-41-20-8-6-18-39(37)41)55(83)74-47(29-35-15-3-2-4-16-35)54(82)73-46(49(60)77)30-36-32-67-40-19-7-5-17-38(36)40/h2-8,15-20,32-33,42-48,67-68H,9-14,21-31,58-59H2,1H3,(H2,60,77)(H,69,76)(H,70,80)(H,71,79)(H,72,78)(H,73,82)(H,74,83)(H,75,81)(H4,61,62,65)(H4,63,64,66)/t42-,43-,44-,45-,46-,47-,48-/m0/s1", "smiles": "CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N"}, {"compound_id": 3457381, "pref_name": "(R)-2-(1-HYDROXY-BUT-2-YLAMINO)-6-[4-(2-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "PBTNYNHOVGFGNO-QGZVFWFLSA-N", "inchi": "InChI=1S/C22H26N8O/c1-4-6-17(31)27-22-28-20(18-21(29-22)30(13-25-18)14(2)3)26-16-9-7-15(8-10-16)19-23-11-5-12-24-19/h5,7-14,17,31H,4,6H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1", "smiles": "CCC[C@@H](O)Nc1nc(Nc2ccc(cc2)c3ncccn3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3235191, "pref_name": "1,4-BIS[(ETHENYLOXY)METHYL]CYCLOHEXANE", "inchikey": "DQNSRQYYCSXZDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-3-13-9-11-5-7-12(8-6-11)10-14-4-2/h3-4,11-12H,1-2,5-10H2/t11-,12+", "smiles": "C=COCC1CCC(COC=C)CC1"}, {"compound_id": 3248917, "pref_name": "7-AMINO-3-HYDROXY-1-NAPHTHALENESULFONIC ACID", "inchikey": "NWYPJANFHLUNFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(12)5-10(9(6)4-7)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)", "smiles": "Nc1ccc2cc(O)cc(c2c1)S(=O)(=O)O"}, {"compound_id": 3209815, "pref_name": "3-BROMOBENZOPHENONE", "inchikey": "XNUMUNIJQMSNNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9BrO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H", "smiles": "Brc1cccc(c1)C(=O)c1ccccc1"}, {"compound_id": 3257718, "pref_name": "FENCHONE METABO2", "inchikey": "VTLIGYFZUGDYFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-9(2)6-4-5-10(3,7(6)11)8(9)12/h6-7,11H,4-5H2,1-3H3", "smiles": "CC1(C)C2CCC(C)(C2O)C1=O"}, {"compound_id": 3203927, "pref_name": "DISODIUM 4,4'-AZOBIS[4-CYANOVALERATE]", "inchikey": "ICCKYZGDUAOTHD-UHFFFAOYSA-L", "inchi": "InChI=1/C12H16N4O4.2Na/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20;;/h3-6H2,1-2H3,(H,17,18)(H,19,20);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]C(=O)CCC(C)(N=NC(C)(CCC([O-])=O)C#N)C#N"}, {"compound_id": 3458765, "pref_name": "3-(4-METHOXYPHENYL)-3-OXOPROPANAL O-ETHYL OXIME", "inchikey": "JGWKHZOCLCPMLL-UKTHLTGXSA-N", "inchi": "InChI=1S/C12H15NO3/c1-3-16-13-9-8-12(14)10-4-6-11(15-2)7-5-10/h4-7,9H,3,8H2,1-2H3/b13-9+", "smiles": "CCO\\N=C\\CC(=O)c1ccc(OC)cc1"}, {"compound_id": 3435124, "pref_name": "(S)-2,3-BIS(3,4-DIMETHOXYPHENYL)-1-(2-(HYDROXYMETHYL)PYRROLIDIN-1-YL)PROP-2-EN-1-ONE", "inchikey": "JXMKZIPUUPLZJF-LPGQDOADSA-N", "inchi": "InChI=1S/C24H29NO6/c1-28-20-9-7-16(13-22(20)30-3)12-19(24(27)25-11-5-6-18(25)15-26)17-8-10-21(29-2)23(14-17)31-4/h7-10,12-14,18,26H,5-6,11,15H2,1-4H3/b19-12+/t18-/m0/s1", "smiles": "COc1ccc(\\C=C(\\C(=O)N2CCC[C@H]2CO)/c3ccc(OC)c(OC)c3)cc1OC"}, {"compound_id": 3460974, "pref_name": "(4-CHLOROPHENYLAMINO)METHYLENEDIPHOSPHONIC ACID", "inchikey": "PPOZCMYPJMEBPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10ClNO6P2/c8-5-1-3-6(4-2-5)9-7(16(10,11)12)17(13,14)15/h1-4,7,9H,(H2,10,11,12)(H2,13,14,15)", "smiles": "OP(=O)(O)C(Nc1ccc(Cl)cc1)P(=O)(O)O"}, {"compound_id": 3250484, "pref_name": "CALYSTEGINE C1", "inchikey": "GGOJRYWHKVYFQK-XQCVOTFFSA-N", "inchi": "InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1", "smiles": "C1[C@H]([C@H]2[C@H]([C@@H]([C@H]([C@@]1(N2)O)O)O)O)O"}, {"compound_id": 3228920, "pref_name": "CYCLOPENTANECARBONITRILE", "inchikey": "SVPZJHKVRMRREG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N/c7-5-6-3-1-2-4-6/h6H,1-4H2", "smiles": "N#CC1CCCC1"}, {"compound_id": 3223442, "pref_name": "3,4-DIHYDRO-2,2,4-TRIMETHYL-2H-QUINOLINE-1-ETHYL ACETATE", "inchikey": "YYNJSDKDLHBAHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-12-9-10-17(15-8-6-5-7-14(12)15)16(3,4)11-19-13(2)18/h5-8,12H,9-11H2,1-4H3", "smiles": "CC1CCN(c2ccccc12)C(C)(C)COC(C)=O"}, {"compound_id": 3224613, "pref_name": "1,3-DIPHENYLPROPANE", "inchikey": "VEAFKIYNHVBNIP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2", "smiles": "C=1C=CC(=CC1)CCCC=2C=CC=CC2"}, {"compound_id": 2126747, "pref_name": "FLUORESCEIN", "inchikey": "VDBJCDWTNCKRTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,15,22H", "smiles": "O=C1C=CC2C(=C1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21"}, {"compound_id": 3427823, "pref_name": "9-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3-DIMETHYL-6,7,8,9-TETRAHYDROPYRIMIDO[1,2-F]PURINE-2,4(1H,3H)-DIONE ", "inchikey": "OZAXJINUJRJQJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33N7O3/c1-26-21-20(22(32)27(2)24(26)33)31-13-7-12-30(23(31)25-21)11-6-10-28-14-16-29(17-15-28)18-8-4-5-9-19(18)34-3/h4-5,8-9H,6-7,10-17H2,1-3H3", "smiles": "COc1ccccc1N2CCN(CCCN3CCCn4c3nc5N(C)C(=O)N(C)C(=O)c45)CC2"}, {"compound_id": 2319843, "pref_name": "EMICERFONT", "inchikey": "JFHJGXQFESYQGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)", "smiles": "COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1"}, {"compound_id": 3226388, "pref_name": "N,N'-DI-2-NAPHTHYL-P-PHENYLENEDIAMINE", "inchikey": "VETPHHXZEJAYOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N2/c1-3-7-21-17-25(11-9-19(21)5-1)27-23-13-15-24(16-14-23)28-26-12-10-20-6-2-4-8-22(20)18-26/h1-18,27-28H", "smiles": "N(c1ccc(Nc2ccc3ccccc3c2)cc1)c1ccc2ccccc2c1"}, {"compound_id": 3451821, "pref_name": "1-(4-METHYLPHENYL)-4-[(2E)-3-[1-PHENYL-3-(PYRIDIN-4-YL)-1HPYRAZOL-4-YL]PROP-2-ENOYL]PIPERAZINE", "inchikey": "LQHCKHMSMAGNMV-FMIVXFBMSA-N", "inchi": "InChI=1S/C28H27N5O/c1-22-7-10-25(11-8-22)31-17-19-32(20-18-31)27(34)12-9-24-21-33(26-5-3-2-4-6-26)30-28(24)23-13-15-29-16-14-23/h2-16,21H,17-20H2,1H3/b12-9+", "smiles": "Cc1ccc(cc1)N2CCN(CC2)C(=O)\\C=C\\c3cn(nc3c4ccncc4)c5ccccc5"}, {"compound_id": 3194093, "pref_name": "METHYL NONACOSAN-1-OATE", "inchikey": "WGNBXLBBAVTMCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32-2/h3-29H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3198765, "pref_name": "2-METHYLPENT-2-ENOYL CHLORIDE", "inchikey": "JTQXJDWMNNIVRS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9ClO/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3", "smiles": "O=C(Cl)C(=CCC)C"}, {"compound_id": 3237513, "pref_name": "N-[3-[(2,3-DIHYDROXYPROPYL)AMINO]-2-METHOXY-6-[(5-NITROTHIAZOL-2-YL)AZO]PHENYL]ACETAMIDE", "inchikey": "JISSCSLVNOPLGN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18N6O6S/c1-8(23)18-13-10(19-20-15-17-6-12(28-15)21(25)26)3-4-11(14(13)27-2)16-5-9(24)7-22/h3-4,6,9,16,22,24H,5,7H2,1-2H3,(H,18,23)", "smiles": "O=C(NC=1C(N=NC2=NC=C(S2)[N+](=O)[O-])=CC=C(NCC(O)CO)C1OC)C"}, {"compound_id": 3446034, "pref_name": "(S)-3-(1-BENZYL-3-P-TOLYLUREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "MNMMWFCGVBHBQQ-LKAHAZCJSA-N", "inchi": "InChI=1S/C26H33N3O6/c1-16-10-12-18(13-11-16)28-25(31)29(15-17-8-6-5-7-9-17)19(14-20(27)30)21-22(32-4)23-24(33-21)35-26(2,3)34-23/h5-13,19,21-24H,14-15H2,1-4H3,(H2,27,30)(H,28,31)/t19-,21+,22-,23+,24+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(Cc3ccccc3)C(=O)Nc4ccc(C)cc4"}, {"compound_id": 3431491, "pref_name": "7-PHENYL-8-[3-(N4-PHENYL)-PIPERAZIN-N1-YL-PROPYL]-1,3-DIMETHYL-(1H,8H)-IMIDAZO[2,1-F]PURINE-2,4-DIONE ", "inchikey": "GANDOFQJHIQVLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31N7O2/c1-30-25-24(26(36)31(2)28(30)37)35-20-23(21-10-5-3-6-11-21)34(27(35)29-25)15-9-14-32-16-18-33(19-17-32)22-12-7-4-8-13-22/h3-8,10-13,20H,9,14-19H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3n(CCCN4CCN(CC4)c5ccccc5)c(cn3c2C1=O)c6ccccc6"}, {"compound_id": 3258822, "pref_name": "4-BUTOXYBENZOYL CHLORIDE", "inchikey": "KMGCTFHTBKBITO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO2/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3", "smiles": "CCCCOc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3229258, "pref_name": "1-NAPHTHALENESULFONIC ACID, 3-HYDROXY-4-[(1-HYDROXY-2-NAPHTHALENYL)AZO]-", "inchikey": "BRDGZOLJYALNOY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)", "smiles": "O=S(=O)(O)C1=CC(O)=C(N=NC=2C=CC=3C=CC=CC3C2O)C=4C=CC=CC41"}, {"compound_id": 3235003, "pref_name": "2'-HYDROXYMETHYL-3-RAETHYL-4-AMINOAZOBERIZENE", "inchikey": "IMGUGWPUMUYXKT-WUKNDPDISA-N", "inchi": "InChI=1S/C14H15N3O/c1-10-8-12(6-7-13(10)15)16-17-14-5-3-2-4-11(14)9-18/h2-8,18H,9,15H2,1H3/b17-16+", "smiles": "Cc1cc(ccc1N)/N=N/c1ccccc1CO"}, {"compound_id": 3245824, "pref_name": "4-(DIPHENYLMETHYL)PHENOL", "inchikey": "GKLBDKZKXSQUHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O/c20-18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19-20H", "smiles": "Oc1ccc(cc1)C(c1ccccc1)c1ccccc1"}, {"compound_id": 3249751, "pref_name": "1-(TRIMETHYLSILYL)METHYLAMINE", "inchikey": "YVWPNDBYAAEZBF-UHFFFAOYSA-N", "inchi": "InChI=1/C4H13NSi/c1-6(2,3)4-5/h4-5H2,1-3H3", "smiles": "NC[Si](C)(C)C"}, {"compound_id": 3444601, "pref_name": "4-(5-P-TOLYLAMINO-[1,3,4]THIADIAZOL-2-YLSULFANYL)-BENZENESULFONYLCHLORIDE", "inchikey": "FPSPMMRJLZVAKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O2S3/c1-10-2-4-11(5-3-10)17-14-18-19-15(23-14)22-12-6-8-13(9-7-12)24(16,20)21/h2-9H,1H3,(H,17,18)", "smiles": "Cc1ccc(Nc2nnc(Sc3ccc(cc3)S(=O)(=O)Cl)s2)cc1"}, {"compound_id": 3432454, "pref_name": "GLYCEOLLIN I", "inchikey": "YIFYYPKWOQSCRI-AZUAARDMSA-N", "inchi": "InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1", "smiles": "CC1(C)Oc2ccc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3c2C=C1"}, {"compound_id": 3235219, "pref_name": "MC\u2010AHAR", "inchikey": "BMWJSAZEZUBFNG-HQXMUDDSSA-N", "inchi": 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"O=C1C=C2CCC3C4CCC(O)(C(=O)COS(=O)(=O)C)C4(C)CC(O)C3C2(C)CC1"}, {"compound_id": 3433238, "pref_name": "(DIPROPOXYPHOSPHORYL)(PHENYL)METHYL 2-(2,4-DICHLOROPHENOXY)PROPANOATE", "inchikey": "UKLVAAWYYYPOJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27Cl2O6P/c1-4-13-27-31(26,28-14-5-2)22(17-9-7-6-8-10-17)30-21(25)16(3)29-20-12-11-18(23)15-19(20)24/h6-12,15-16,22H,4-5,13-14H2,1-3H3", "smiles": "CCCOP(=O)(OCCC)C(OC(=O)C(C)Oc1ccc(Cl)cc1Cl)c2ccccc2"}, {"compound_id": 3197147, "pref_name": "1,1'-BIPHENYL, 4,4'-DIBROMO-", "inchikey": "HQJQYILBCQPYBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H", "smiles": "Brc1ccc(cc1)-c1ccc(Br)cc1"}, {"compound_id": 3453281, "pref_name": "5-(DIMETHYLAMINO)-2-(4-METHOXYPHENYL)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "OYOPGWULWWFXIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2OS2/c1-16(2)12-8-18-14(10-15,19-9-12)11-4-6-13(17-3)7-5-11/h4-7,12H,8-9H2,1-3H3", "smiles": "COc1ccc(cc1)C2(SCC(CS2)N(C)C)C#N"}, {"compound_id": 3208408, "pref_name": "4-[2-(1-ETHYL-1,2,3,4-TETRAHYDRO-2,2,4-TRIMETHYL-6-QUINOLYL)VINYL]-1-(2-HYDROXYETHYL)PYRIDINIUM CHLORIDE", "inchikey": "DIHBTRBIHQLYGP-UHFFFAOYSA-M", "inchi": "InChI=1/C23H31N2O.ClH/c1-5-25-22-9-8-20(16-21(22)18(2)17-23(25,3)4)7-6-19-10-12-24(13-11-19)14-15-26;/h6-13,16,18,26H,5,14-15,17H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+]1=CC=C(C=CC2=CC=C3C(=C2)C(C)CC(N3CC)(C)C)C=C1"}, {"compound_id": 3447288, "pref_name": "3-(CYCLOHEXYL(METHYL)AMINO)PROPYL 2,2-DIPHENYLPROPANOATE", "inchikey": "PFBMZRWPBPSONR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33NO2/c1-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)24(27)28-20-12-19-26(2)23-17-10-5-11-18-23/h3-4,6-9,13-16,23H,5,10-12,17-20H2,1-2H3", "smiles": "CN(CCCOC(=O)C(C)(c1ccccc1)c2ccccc2)C3CCCCC3"}, {"compound_id": 3429974, "pref_name": "5-AMINO-2-METHYL-4-PYRIDIN-4-YL-6,7,8,9-TETRAHYDRO-BENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID ETHYL ESTER ", "inchikey": "CHKXZOMLVXBARM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O2/c1-3-27-21(26)16-12(2)24-20-18(17(16)13-8-10-23-11-9-13)19(22)14-6-4-5-7-15(14)25-20/h8-11H,3-7H2,1-2H3,(H2,22,24,25)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCc3c(N)c2c1c4ccncc4"}, {"compound_id": 3231503, "pref_name": "3-(3-METHYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONIC ACID", "inchikey": "VEMGKBUHUTYHHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16)", "smiles": "CC1=NN(C(=O)C1)c1cccc(c1)S(O)(=O)=O"}, {"compound_id": 3229612, "pref_name": "4-AMINO-3-HYDROXYBUTYRIC ACID", "inchikey": "YQGDEPYYFWUPGO-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1", "smiles": "[NH3+]C[C@@H](O)CC(=O)[O-]"}, {"compound_id": 3438872, "pref_name": "N-[4-(4-ACTOPHENYLAMINO)-8-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOXALIN-1-YL]BENZAMIDE", "inchikey": "HBGPNZPIAIMOFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N6O2/c1-15-8-13-20-21(14-15)31-23(22(27-20)26-19-11-9-17(10-12-19)16(2)32)29-30-25(31)28-24(33)18-6-4-3-5-7-18/h3-14H,1-2H3,(H,26,27)(H,28,30,33)", "smiles": "CC(=O)c1ccc(Nc2nc3ccc(C)cc3n4c(NC(=O)c5ccccc5)nnc24)cc1"}, {"compound_id": 3427532, "pref_name": "5-[2-(4-ETHOXY-PHENYL)-VINYL]-1,2,3-TRIMETHOXY-BENZENE ", "inchikey": "DSXJJVAVIOTERY-SREVYHEPSA-N", "inchi": "InChI=1S/C19H22O4/c1-5-23-16-10-8-14(9-11-16)6-7-15-12-17(20-2)19(22-4)18(13-15)21-3/h6-13H,5H2,1-4H3/b7-6-", "smiles": "CCOc1ccc(\\C=C/c2cc(OC)c(OC)c(OC)c2)cc1"}, {"compound_id": 3196376, "pref_name": "N-(2,4-DINITROPHENYL)-2,4-DINITROANILINE", "inchikey": "UHWJMXASZSKFEO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H7N5O8/c18-14(19)7-1-3-9(11(5-7)16(22)23)13-10-4-2-8(15(20)21)6-12(10)17(24)25/h1-6,13H", "smiles": "O=[N+]([O-])C1=CC=C(NC2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(=C1)[N+](=O)[O-]"}, {"compound_id": 3434910, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "XAKHRNKEFZWSKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClF3IN2O4S/c1-19(2,10-32(3,30)31)27-18(29)16-12(5-4-6-15(16)25)17(28)26-11-7-8-14(21)13(9-11)20(22,23)24/h4-9H,10H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "CC(C)(CS(=O)(=O)C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(Cl)c(c2)C(F)(F)F"}, {"compound_id": 3429442, "pref_name": "(E)-1-(4-METHYLPHENYL)-2-(4-METHOXYPHENYL)-ETHENE ", "inchikey": "UKUIMCCHHQZISK-BQYQJAHWSA-N", "inchi": "InChI=1S/C16H16O/c1-13-3-5-14(6-4-13)7-8-15-9-11-16(17-2)12-10-15/h3-12H,1-2H3/b8-7+", "smiles": "COc1ccc(\\C=C\\c2ccc(C)cc2)cc1"}, {"compound_id": 3246331, "pref_name": "N-(2-AMINOMETHYLETHYL)PROPANE-1,2-DIAMINE", "inchikey": "KLIOZNNMJDDNIF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H17N3/c1-6(8)5-9-4-2-3-7/h6,9H,2-5,7-8H2,1H3", "smiles": "NCCCNCC(N)C"}, {"compound_id": 3218840, "pref_name": "MC\u2010VR", "inchikey": "ZIPMGCZUAQPWCC-JKJOTVENSA-N", "inchi": "InChI=1S/C48H72N10O12/c1-25(2)38-45(65)57-39(47(68)69)29(6)41(61)54-34(17-14-22-51-48(49)50)44(64)53-33(19-18-26(3)23-27(4)36(70-10)24-32-15-12-11-13-16-32)28(5)40(60)55-35(46(66)67)20-21-37(59)58(9)31(8)43(63)52-30(7)42(62)56-38/h11-13,15-16,18-19,23,25,27-30,33-36,38-39H,8,14,17,20-22,24H2,1-7,9-10H3,(H,52,63)(H,53,64)(H,54,61)(H,55,60)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b19-18+,26-23+/t27-,28-,29-,30+,33-,34-,35+,36-,38-,39+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(C)C)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3228503, "pref_name": "AMETOCTRADIN", "inchikey": "AZQDQWDAXMVUSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)18-14-11-17-19-20(14)15(12)16/h11H,3-10,16H2,1-2H3", "smiles": "CCCCCCCCc1c(CC)nc2cnnn2c1N"}, {"compound_id": 3212602, "pref_name": "9,10-ANTHRACENEDIONE, 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"5-BENZOYL-5A,6,7,8,9,10-HEXAHYDROAZEPINO[2,1-B]QUINAZOLINE-12(5H)-ONE", "inchikey": "FWXMEMFARLBEOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O2/c23-19(15-9-3-1-4-10-15)22-17-12-7-6-11-16(17)20(24)21-14-8-2-5-13-18(21)22/h1,3-4,6-7,9-12,18H,2,5,8,13-14H2", "smiles": "O=C(N1C2CCCCCN2C(=O)c3ccccc13)c4ccccc4"}, {"compound_id": 3200057, "pref_name": "DISODIUM 3-METHYL-5-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]SALICYLATE", "inchikey": "QDIHQVJQQREQPW-UHFFFAOYSA-L", "inchi": "InChI=1/C20H16N4O6S.2Na/c1-12-10-16(11-18(19(12)25)20(26)27)24-23-14-4-2-13(3-5-14)21-22-15-6-8-17(9-7-15)31(28,29)30;;/h2-11,25H,1H3,(H,26,27)(H,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C=C2)=CC(=C1O)C"}, {"compound_id": 3220088, "pref_name": "N-CYCLOPENTYL-N'-ETHYL-6-(METHYLTHIO)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "QWEXZURQZXDZBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N5S/c1-3-12-9-14-10(16-11(15-9)17-2)13-8-6-4-5-7-8/h8H,3-7H2,1-2H3,(H2,12,13,14,15,16)", "smiles": "CCNc1nc(NC2CCCC2)nc(SC)n1"}, {"compound_id": 3231527, "pref_name": "2,3,5,6-TETRAFLUOROANILINE", "inchikey": "SPSWJTZNOXMMMV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3F4N/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,11H2", "smiles": "FC=1C=C(F)C(F)=C(N)C1F"}, {"compound_id": 3228047, "pref_name": "2,3-DICHLOROPROPIONIC ACID", "inchikey": "GKFWNPPZHDYVLI-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4Cl2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7)", "smiles": "O=C(O)C(Cl)CCl"}, {"compound_id": 3255329, "pref_name": "7-METHYL-3-METHYLIDENE-6-(3-OXOBUTYL)-3,3A,4,7,8,8A-HEXAHYDRO-2H-CYCLOHEPTA[B]FURAN-2-ONE (TOMENTOSIN)", "inchikey": "AVFIYMSJDDGDBQ-CUOATXAZSA-N", "inchi": "InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1", "smiles": "C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2"}, {"compound_id": 3216030, "pref_name": "BENZENE, 1-CHLORO-4-(METHYLSULFONYL)-2-NITRO-", "inchikey": "JAANTSGNTKWLFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3", "smiles": "CS(=O)(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3202466, "pref_name": "MILRESTAT", "inchikey": "BMHZAHGTGIZZCT-LJQANCHMSA-N", "inchi": "InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1", "smiles": "O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12"}, {"compound_id": 2125326, "pref_name": "SULFANILAMIDE", "inchikey": "FDDDEECHVMSUSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)", "smiles": "Nc1ccc(S(N)(=O)=O)cc1"}, {"compound_id": 3457389, "pref_name": "(S)-2-(1-HYDROXY-3-METHYLBUT-2-YLAMINO)-6-[4-(5-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "BOLOCLITWRGHFA-IBGZPJMESA-N", "inchi": "InChI=1S/C23H28N8O/c1-14(2)9-19(32)28-23-29-21(20-22(30-23)31(13-26-20)15(3)4)27-18-7-5-16(6-8-18)17-10-24-12-25-11-17/h5-8,10-15,19,32H,9H2,1-4H3,(H2,27,28,29,30)/t19-/m0/s1", "smiles": "CC(C)C[C@H](O)Nc1nc(Nc2ccc(cc2)c3cncnc3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3254930, "pref_name": "SULFAMOXOLE", "inchikey": "CYFLXLSBHQBMFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)", "smiles": "Cc1c(oc(n1)NS(=O)(=O)c2ccc(cc2)N)C"}, {"compound_id": 3218846, "pref_name": "METHYL 5-METHYLFURFURYL DISULFIDE", "inchikey": "NVRIWCPYIZINPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10OS2/c1-6-3-4-7(8-6)5-10-9-2/h3-4H,5H2,1-2H3", "smiles": "Cc1ccc(o1)CSSC"}, {"compound_id": 3253809, "pref_name": "3-[(1-BUTYL-1,2-DIHYDRO-4-HYDROXY-2-OXO-3-QUINOLYL)AZO]-5-CHLORO-2-HYDROXYBENZENESULPHONIC ACID", "inchikey": "CDBCJUOSCZAERS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18ClN3O6S/c1-2-3-8-23-14-7-5-4-6-12(14)17(24)16(19(23)26)22-21-13-9-11(20)10-15(18(13)25)30(27,28)29/h4-7,9-10,24-25H,2-3,8H2,1H3,(H,27,28,29)", "smiles": "OS(=O)(=O)c3cc(Cl)cc(N=NC2=C(/O)c1ccccc1N(CCCC)C2=O)c3O"}, {"compound_id": 3221402, "pref_name": "4,6-DICHLORO-2-METHYLTHIO-5-PHENYLPYRIMIDINE", "inchikey": "LMTMZMBTPXASSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8Cl2N2S/c1-16-11-14-9(12)8(10(13)15-11)7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "CSc1nc(Cl)c(c(Cl)n1)c1ccccc1"}, {"compound_id": 3257448, "pref_name": "ETOXADROL", "inchikey": "INOYCBNLWYEPSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3", "smiles": "CCC1(OCC(O1)C2CCCCN2)c3ccccc3"}, {"compound_id": 3246063, "pref_name": "2-PHENYLETHYL 2-ETHYLBUTYRATE", "inchikey": "DKEOOFKYPNZAAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-3-13(4-2)14(15)16-11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3", "smiles": "CCC(CC)C(=O)OCCc1ccccc1"}, {"compound_id": 3456404, "pref_name": "SALANNIN PP", "inchikey": "DBVPIKMXISBZQF-CNHSRMBCSA-N", "inchi": "InChI=1S/C34H44O11/c1-9-15(2)30(38)44-23-13-22(42-17(4)35)32(5)14-41-27-28(32)33(23,6)21(12-24(36)40-8)34(7)26-16(3)18(10-20(26)43-29(27)34)19-11-25(37)45-31(19)39/h9,11,18,20-23,27-29,31,39H,10,12-14H2,1-8H3/b15-9+/t18-,20-,21-,22-,23+,27-,28+,29-,31?,32-,33+,34-/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@@]2(C)[C@H](C[C@@H](OC(=O)C)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@H](C(=C5[C@@]14C)C)C6=CC(=O)OC6O)[C@H]23)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3230399, "pref_name": "BAMAQUIMAST", "inchikey": "HNQSZPBGDAJIJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O3/c1-3-10-19-14-9-5-4-7-12(14)18-13(15(19)20)8-6-11-22-16(21)17-2/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H,17,21)", "smiles": "CCCN1C(=O)C(=Nc2ccccc12)CCCOC(=O)NC"}, {"compound_id": 3215429, "pref_name": "PENTAETHYLENEHEXAMINE", "inchikey": "LSHROXHEILXKHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H28N6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h13-16H,1-12H2", "smiles": "NCCNCCNCCNCCNCCN"}, {"compound_id": 3254043, "pref_name": "[ADMADDA5]MC\u2010FR", "inchikey": "OXDQKFXDBASUQU-BTFGLNETSA-N", "inchi": "InChI=1S/C53H72N10O13/c1-29(26-30(2)42(76-35(7)64)28-37-18-13-10-14-19-37)21-22-38-31(3)45(66)60-40(51(72)73)23-24-43(65)63(8)34(6)48(69)57-33(5)47(68)61-41(27-36-16-11-9-12-17-36)50(71)62-44(52(74)75)32(4)46(67)59-39(49(70)58-38)20-15-25-56-53(54)55/h9-14,16-19,21-22,26,30-33,38-42,44H,6,15,20,23-25,27-28H2,1-5,7-8H3,(H,57,69)(H,58,70)(H,59,67)(H,60,66)(H,61,68)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b22-21+,29-26+/t30-,31-,32-,33+,38-,39-,40+,41-,42-,44+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC(C)=O)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC3=CC=CC=C3)=O)=O)=O)=O"}, {"compound_id": 3246049, "pref_name": "(1S,4R,7R)-1,4,9,9-TETRAMETHYL-1,2,3,4,5,6,7,8-OCTAHYDRO-4,7-METHANOAZULENE", "inchikey": "CSKINCSXMLCMAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3", "smiles": "CC1CCC2=C1CC3CCC2(C)C3(C)C"}, {"compound_id": 3460579, "pref_name": "6-CHLORO-N-(6-PHENYL-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOL-3-YL)BENZO[D]THIAZOL-2-AMINE", "inchikey": "NJAJNFRBCRBPKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClN6S2/c17-10-6-7-11-12(8-10)24-15(18-11)19-14-20-21-16-23(14)22-13(25-16)9-4-2-1-3-5-9/h1-8H,(H,18,19,20)", "smiles": "Clc1ccc2nc(Nc3nnc4sc(nn34)c5ccccc5)sc2c1"}, {"compound_id": 3257691, "pref_name": "CICLESONIDE", "inchikey": "LUKZNWIVRBCLON-GXOBDPJESA-N", "inchi": "InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1", "smiles": "CC(C)C(=O)OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C)C1CCCCC1"}, {"compound_id": 3256859, "pref_name": "ASYM-DIPHENYLUREA", "inchikey": "XKAFKUGMXFMRCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,14,16)", "smiles": "NC(=O)N(c1ccccc1)c1ccccc1"}, {"compound_id": 2124729, "pref_name": "NALTREXONE", "inchikey": "DQCKKXVULJGBQN-XFWGSAIBSA-N", "inchi": "InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1", "smiles": "O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5"}, {"compound_id": 3450083, "pref_name": "5-[4-(BENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "PCDCKGDFYJCPED-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O3S/c20-15-14(18-17(23)19-15)10-11-6-8-13(9-7-11)22-16(21)12-4-2-1-3-5-12/h1-9,14H,10H2,(H2,18,19,20,23)", "smiles": "O=C(Oc1ccc(CC2NC(=S)NC2=O)cc1)c3ccccc3"}, {"compound_id": 3453602, "pref_name": "N-(2-CHLOROBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "WKTXXAJICHGGJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2O/c11-9-4-2-1-3-8(9)7-13-10-12-5-6-14-10/h1-4H,5-7H2,(H,12,13)", "smiles": "Clc1ccccc1CNC2=NCCO2"}, {"compound_id": 3451351, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N'-((PYRIDIN-4-YL)METHYLENE)PROPANEHYDRAZIDE", "inchikey": "XQMHNDGXHNRVJJ-ZBKNUEDVSA-N", "inchi": "InChI=1S/C15H12Cl3N3O2/c1-9(23-14-7-12(17)11(16)6-13(14)18)15(22)21-20-8-10-2-4-19-5-3-10/h2-9H,1H3,(H,21,22)/b20-8-", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)N\\N=C/c2ccncc2"}, {"compound_id": 3446263, "pref_name": "2-(4-(2-AMINO-6-(P-TOLYL)PYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE 5,5-DIOXIDE", "inchikey": "AWGQHKGCDMVKTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N6O2S/c1-17-8-10-19(11-9-17)23-16-24(31-28(29)30-23)20-12-14-21(15-13-20)34-18(2)27-26(32-34)22-6-4-5-7-25(22)37(35,36)33(27)3/h4-16H,1-3H3,(H2,29,30,31)", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)c5cc(nc(N)n5)c6ccc(C)cc6"}, {"compound_id": 3438232, "pref_name": "1-[2-(2-CHLORO(3-QUINOLYL))-5-(4-NITROPHENYL)(1,3,4-OXADIAZOLIN-3-YL)]-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "NDKFRWSUUUDGFY-OVCLIPMQSA-N", "inchi": "InChI=1S/C27H19ClN4O5/c1-36-21-13-6-17(7-14-21)8-15-24(33)31-27(22-16-19-4-2-3-5-23(19)29-25(22)28)37-26(30-31)18-9-11-20(12-10-18)32(34)35/h2-16,27H,1H3/b15-8+", "smiles": "COc1ccc(\\C=C\\C(=O)N2N=C(OC2c3cc4ccccc4nc3Cl)c5ccc(cc5)[N+](=O)[O-])cc1"}, {"compound_id": 3247396, "pref_name": "A-PHENYLCINNAMIC ACID", "inchikey": "BIDDLDNGQCUOJQ-SDNWHVSQSA-N", "inchi": "InChI=1/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)", "smiles": "O=C(O)C(=CC=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3443361, "pref_name": "2-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)-N-(5-4-BROMOPHENYL-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "RQYHLDDFHBNWEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9BrN4O3S2/c14-7-3-1-6(2-4-7)11-17-18-12(23-11)15-9(19)5-8-10(20)16-13(21)22-8/h1-4,8H,5H2,(H,15,18,19)(H,16,20,21)", "smiles": "Brc1ccc(cc1)c2nnc(NC(=O)CC3SC(=O)NC3=O)s2"}, {"compound_id": 3247873, "pref_name": "TROXONIUM TOSYLATE", "inchikey": "YQRFAPMGXPGMSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30NO5/c1-7-19(8-2,9-3)12-13-24-18(20)14-10-11-15(21-4)17(23-6)16(14)22-5/h10-11H,7-9,12-13H2,1-6H3/q+1", "smiles": "CC[N+](CC)(CC)CCOC(=O)c1ccc(OC)c(OC)c1OC.Cc2ccc(cc2)[S]([O-])(=O)=O"}, {"compound_id": 3452652, "pref_name": "(R)-S-((S)-1-PHENYLPROPAN-2-YL)2-BENZAMIDOPROPANETHIOATE", "inchikey": "CXUIURVJZGYBRQ-LSDHHAIUSA-N", "inchi": "InChI=1S/C19H21NO2S/c1-14(13-16-9-5-3-6-10-16)23-19(22)15(2)20-18(21)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3,(H,20,21)/t14-,15+/m0/s1", "smiles": "C[C@@H](Cc1ccccc1)SC(=O)[C@@H](C)NC(=O)c2ccccc2"}, {"compound_id": 3447112, "pref_name": "N-DECYL-N,N-DIMETHYLDECAN-1-AMINIUM 2-(4-CHLORO-2-METHYLPHENOXY)ACETATE", "inchikey": "HYTBTBUXFBHSIU-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H48N.C9H9ClO3/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-6-4-7(10)2-3-8(6)13-5-9(11)12/h5-22H2,1-4H3;2-4H,5H2,1H3,(H,11,12)/q+1;/p-1", "smiles": "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.Cc1cc(Cl)ccc1OCC(=O)[O-]"}, {"compound_id": 3244788, "pref_name": "1-METHYL-4-PHENYLPIPERIDIN-4-OL", "inchikey": "JVMCZMQYJIRKRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-13-9-7-12(14,8-10-13)11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3", "smiles": "CN1CCC(O)(CC1)c1ccccc1"}, {"compound_id": 3451050, "pref_name": "(1R,2R,6S,7S,9S,10S,11S,12R,13R,15R)-2,6,9,11,13-PENTAHYDROXY-7,10-DIMETHYL-3-METHYLIDENE-15-[(E)-2-PHENYLDIAZEN-1-YL]-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "HKFWMHBUZDSWKY-DYOQBPELSA-N", "inchi": "InChI=1S/C31H37N3O9/c1-17(2)28(39)23(41-22(36)20-12-9-15-32-20)30(40)24(4)16-27(38)25(28,5)31(43-30,34-33-19-10-7-6-8-11-19)29(42-27)21(35)18(3)13-14-26(24,29)37/h6-12,15,17,21,23,32,35,37-40H,3,13-14,16H2,1-2,4-5H3/b34-33+/t21-,23-,24+,25+,26+,27+,28-,29-,30+,31-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(O)O[C@]4(N=Nc5ccccc5)[C@@]1(C)[C@]6(O)C[C@@]3(C)[C@@]7(O)CCC(=C)[C@@H](O)[C@]47O6"}, {"compound_id": 3193940, "pref_name": "2'-[(2-CHLOROPHENYL)AMINO]-6'-(DIETHYLAMINO)SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "LRQZDCOOTPXRKM-UHFFFAOYSA-N", "inchi": "InChI=1/C30H25ClN2O3/c1-3-33(4-2)20-14-15-23-28(18-20)35-27-16-13-19(32-26-12-8-7-11-25(26)31)17-24(27)30(23)22-10-6-5-9-21(22)29(34)36-30/h5-18,32H,3-4H2,1-2H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)NC=5C=CC=CC5Cl)N(CC)CC)C=6C=CC=CC16"}, {"compound_id": 2125214, "pref_name": "SECOBARBITAL SODIUM", "inchikey": "AXXJTNXVUHVOJW-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1", "smiles": "C=CCC1(C(C)CCC)C(=O)[N-]C(=O)NC1=O.[Na+]"}, {"compound_id": 3443897, "pref_name": "N'-(4-NITROBENZYLIDENE)NICOTINOHYDRAZIDE", "inchikey": "QCTXRCZHQGETGX-OVCLIPMQSA-N", "inchi": "InChI=1S/C13H10N4O3/c18-13(11-2-1-7-14-9-11)16-15-8-10-3-5-12(6-4-10)17(19)20/h1-9H,(H,16,18)/b15-8+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\NC(=O)c2cccnc2)cc1"}, {"compound_id": 3426577, "pref_name": "9-(2-CHLOROBENZYL)-N,N-DIMETHYL-9H-PURIN-6-AMINE ", "inchikey": "VHQLZYURMLGSMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN5/c1-19(2)13-12-14(17-8-16-13)20(9-18-12)7-10-5-3-4-6-11(10)15/h3-6,8-9H,7H2,1-2H3", "smiles": "CN(C)c1ncnc2c1ncn2Cc3ccccc3Cl"}, {"compound_id": 3227489, "pref_name": "MORPHOLINO(PHENYL)ACETONITRILE", "inchikey": "MWZPYQLYZXTCLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14N2O/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2", "smiles": "N#CC(C=1C=CC=CC1)N2CCOCC2"}, {"compound_id": 3451991, "pref_name": "4-(5-CHLORO-2-PHENYL-1H-INDOL-3-YL)-6-(4-METHYLPHENYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-3-AMINE", "inchikey": "NBYRILINPKEULD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20ClN5/c1-15-7-9-16(10-8-15)22-14-20(24-26(29)32-33-27(24)31-22)23-19-13-18(28)11-12-21(19)30-25(23)17-5-3-2-4-6-17/h2-14,30H,1H3,(H3,29,31,32,33)", "smiles": "Cc1ccc(cc1)c2cc(c3c([nH]c4ccc(Cl)cc34)c5ccccc5)c6c(N)n[nH]c6n2"}, {"compound_id": 3224725, "pref_name": "N-(DIHYDROXYETHYL)-N-[3-[(DIHYDROXYETHYL)AMINO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "XJTMPVKVGBKLSN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20N2O6/c1-8(16)15(13(3,19)20)9-5-6-11(21-4)10(7-9)14-12(2,17)18/h5-7,14,17-20H,1-4H3", "smiles": "O=C(N(C1=CC=C(OC)C(=C1)NC(O)(O)C)C(O)(O)C)C"}, {"compound_id": 3436418, "pref_name": "(R)-ETHYL 5-AMINO-4-(3,4-DIMETHOXYPHENYL)-2-METHYL-4,6,7,8,9,10-HEXAHYDROCYCLOHEPTA[E]PYRANO[2,3-B]PYRIDINE-3-CARBOXYLATE", "inchikey": "NIYBNENPLJFRIF-NRFANRHFSA-N", "inchi": "InChI=1S/C25H30N2O5/c1-5-31-25(28)20-14(2)32-24-22(23(26)16-9-7-6-8-10-17(16)27-24)21(20)15-11-12-18(29-3)19(13-15)30-4/h11-13,21H,5-10H2,1-4H3,(H2,26,27)/t21-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCCc3c(N)c2[C@H]1c4ccc(OC)c(OC)c4"}, {"compound_id": 2321327, "pref_name": "ADAFOSBUVIR", "inchikey": "NIJYGVDQZBBONK-SEUXLIJBSA-N", "inchi": "InChI=1S/C22H29FN3O10P/c1-13(2)34-17(28)14(3)25-37(32,36-15-8-6-5-7-9-15)33-12-22(23)18(29)21(4,31)19(35-22)26-11-10-16(27)24-20(26)30/h5-11,13-14,18-19,29,31H,12H2,1-4H3,(H,25,32)(H,24,27,30)/t14-,18-,19+,21+,22+,37-/m0/s1", "smiles": "CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1"}, {"compound_id": 3245674, "pref_name": "BUFENIODE", "inchikey": "RFIXURDMUINBMD-UHFFFAOYSA-N", "inchi": "InChI=1/C19H23I2NO2/c1-12(8-9-14-6-4-3-5-7-14)22-13(2)18(23)15-10-16(20)19(24)17(21)11-15/h3-7,10-13,18,22-24H,8-9H2,1-2H3", "smiles": "IC=1C=C(C=C(I)C1O)C(O)C(NC(C)CCC=2C=CC=CC2)C"}, {"compound_id": 3429505, "pref_name": "{(1S)-5-[3-(4-PYRIDIN-3-YLPHENOXY)PROPOXY]-2,3-DIHYDRO-1HINDEN-1-YL}ACETIC ACID ", "inchikey": "INUNTZWRDQTYAT-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H25NO4/c27-25(28)16-20-5-4-19-15-23(10-11-24(19)20)30-14-2-13-29-22-8-6-18(7-9-22)21-3-1-12-26-17-21/h1,3,6-12,15,17,20H,2,4-5,13-14,16H2,(H,27,28)/t20-/m0/s1", "smiles": "OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4cccnc4)ccc12"}, {"compound_id": 3246139, "pref_name": "2-ISOPROPOXYPROPANOL", "inchikey": "ZFEKANLLFQEKED-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O2/c1-5(2)8-6(3)4-7/h5-7H,4H2,1-3H3", "smiles": "OCC(OC(C)C)C"}, {"compound_id": 3227839, "pref_name": "2-(4-FLUOROPHENYL)TETRAHYDRO-2-PHENYLFURAN", "inchikey": "JVNBYUPPDDUHJC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15FO/c17-15-9-7-14(8-10-15)16(11-4-12-18-16)13-5-2-1-3-6-13/h1-3,5-10H,4,11-12H2", "smiles": "FC1=CC=C(C=C1)C2(OCCC2)C=3C=CC=CC3"}, {"compound_id": 3255381, "pref_name": "2-ETHOXY-5-FLUOROPYRIMIDIN-4-AMINE", "inchikey": "UNPWKSQAHRVMMH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8FN3O/c1-2-11-6-9-3-4(7)5(8)10-6/h3H,2H2,1H3,(H2,8,9,10)", "smiles": "FC1=CN=C(N=C1N)OCC"}, {"compound_id": 3248323, "pref_name": "(5A,25R)-SPIROSTAN-3\u00df-OL", "inchikey": "GMBQZIIUCVWOCD-MFRNJXNGSA-N", "inchi": "InChI=1/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3", "smiles": "OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5OC6(OCC(C)CC6)C(C)C54)C1"}, {"compound_id": 3217753, "pref_name": "DIOCTYLTIN MALEATE", "inchikey": "PZGVVCOOWYSSGB-KWZUVTIDSA-L", "inchi": "InChI=1/2C8H17.C4H4O4.Sn/c2*1-3-5-7-8-6-4-2;5-3(6)1-2-4(7)8;/h2*1,3-8H2,2H3;1-2H,(H,5,6)(H,7,8);/q;;;+2/p-2/rC16H34Sn.C4H4O4/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8/h3-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q+2;/p-2", "smiles": "CCCCCCCC[Sn+2]CCCCCCCC.[O-]C(=O)\\C=C/C(=O)[O-]"}, {"compound_id": 3192868, "pref_name": "2-FLUOROTOLUENE", "inchikey": "MMZYCBHLNZVROM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7F/c1-6-4-2-3-5-7(6)8/h2-5H,1H3", "smiles": "Cc1ccccc1F"}, {"compound_id": 3452669, "pref_name": "(E)-N-{3-[4-(2-MORPHOLINO-2-OXOETHYL)PHENYL]ALLYL}-1H-PYRROLO[3,4-B]QUINOLIN-3(2H)-ONE", "inchikey": "RSWWMHVLDMGJKW-ONEGZZNKSA-N", "inchi": "InChI=1S/C26H25N3O3/c30-24(28-12-14-32-15-13-28)16-20-9-7-19(8-10-20)4-3-11-29-18-22-17-21-5-1-2-6-23(21)27-25(22)26(29)31/h1-10,17H,11-16,18H2/b4-3+", "smiles": "O=C(Cc1ccc(\\C=C\\CN2Cc3cc4ccccc4nc3C2=O)cc1)N5CCOCC5"}, {"compound_id": 3250568, "pref_name": "DECARBAMOYLGONYAUTOXIN-2", "inchikey": "UJETWGFPSGKAAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-8,13-16H", "smiles": "OC1C=Cc2cc3ccccc3cc2C1O"}, {"compound_id": 2133932, "pref_name": "NETARSUDIL", "inchikey": "OURRXQUGYQRVML-AREMUKBSSA-N", "inchi": "InChI=1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/t26-/m1/s1", "smiles": "Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1"}, {"compound_id": 3193651, "pref_name": "DIPRENORPHINE", "inchikey": "OIJXLIIMXHRJJH-KNLIIKEYSA-N", "inchi": "InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1", "smiles": "CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5"}, {"compound_id": 3200345, "pref_name": "(Z)-DODEC-5-ENYL ACETATE", "inchikey": "FOEWNRTZASNZJY-HJWRWDBZSA-N", "inchi": "InChI=1/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h8-9H,3-7,10-13H2,1-2H3", "smiles": "O=C(OCCCCC=CCCCCCC)C"}, {"compound_id": 3207391, "pref_name": "ETHYL 7-CHLORO-6-FLUORO-4-HYDROXYQUINOLINE-3-CARBOXYLATE", "inchikey": "VLOYRWBXBBOLJW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9ClFNO3/c1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16/h3-5H,2H2,1H3,(H,15,16)", "smiles": "O=C(OCC)C1=CN=C2C=C(Cl)C(F)=CC2=C1O"}, {"compound_id": 3229444, "pref_name": "7,10-BIS(HYDROXYMETHYL)-3,3-DIMETHOXY-2-OXA-7,10-DIAZA-3-SILAUNDECAN-11-OL", "inchikey": "AWVHRDYKXCUVBI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H28N2O6Si/c1-17-20(18-2,19-3)8-4-5-12(9-14)6-7-13(10-15)11-16/h14-16H,4-11H2,1-3H3", "smiles": "OCN(CO)CCN(CO)CCC[Si](OC)(OC)OC"}, {"compound_id": 2126630, "pref_name": "ERLOTINIB", "inchikey": "AAKJLRGGTJKAMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)", "smiles": "C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1"}, {"compound_id": 3437242, "pref_name": "N-HYDROXY-3-METHYL-5-(4-(PHENYLSULFONAMIDO)PHENYL)PENTANAMIDE", "inchikey": "NQTIKLQEYZLTKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O4S/c1-14(13-18(21)19-22)7-8-15-9-11-16(12-10-15)20-25(23,24)17-5-3-2-4-6-17/h2-6,9-12,14,20,22H,7-8,13H2,1H3,(H,19,21)", "smiles": "CC(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CC(=O)NO"}, {"compound_id": 3236843, "pref_name": "OCTANOIC ACID, DODECYL ESTER", "inchikey": "OYQTUTLMOLEYNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-3-5-7-9-10-11-12-13-15-17-19-22-20(21)18-16-14-8-6-4-2/h3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)CCCCCCC"}, {"compound_id": 3457708, "pref_name": "4-(CYCLOHEXYLMETHOXY)-N-(3-METHOXYPHENYL)-5-NITROSOPYRIMIDIN-2-AMINE", "inchikey": "ZCFVBSOSYPFZSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4O3/c1-24-15-9-5-8-14(10-15)20-18-19-11-16(22-23)17(21-18)25-12-13-6-3-2-4-7-13/h5,8-11,13H,2-4,6-7,12H2,1H3,(H,19,20,21)", "smiles": "COc1cccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)c1"}, {"compound_id": 3245179, "pref_name": "DL-4-HYDROXY-3-METHOXYPHENYLETHYLENEGLYCOL - PIPERAZINE (2:1)", "inchikey": "FBWPWWWZWKPJFL-MRVPVSSYSA-N", "inchi": "InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m1/s1", "smiles": "COc1cc(ccc1O)[C@H](O)CO"}, {"compound_id": 3238499, "pref_name": "DODEMORPH", "inchikey": "JMXKCYUTURMERF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3", "smiles": "CC1CN(CC(O1)C)C2CCCCCCCCCCC2"}, {"compound_id": 3440572, "pref_name": "3,15-DIACETYLDEOXYNIVALENOL", "inchikey": "UBGLGDONZRKCIG-VXDHQFPSSA-N", "inchi": "InChI=1S/C20H26O8/c1-10-7-14-19(8-25-11(2)21,16(24)15(10)23)18(4)6-5-13(27-12(3)22)17(28-14)20(18)9-26-20/h7,13-14,16-17,24H,5-6,8-9H2,1-4H3/t13-,14-,16-,17-,18-,19-,20-/m1/s1", "smiles": "CC(=O)OC[C@]12[C@H](O)C(=O)C(=C[C@H]1O[C@@H]3[C@@H](CC[C@@]2(C)[C@@]34CO4)OC(=O)C)C"}, {"compound_id": 3224293, "pref_name": "1-(1,3-BENZODIOXOL-5-YL)-2-(1-PYRROLIDINYL)-1-PROPANONE", "inchikey": "NIYQOTCYXGXMPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3", "smiles": "CC(N1CCCC1)C(=O)c1ccc2OCOc2c1"}, {"compound_id": 3459762, "pref_name": "N-(4-(2-AMINO-5-((2-CHLOROPHENYL)DIAZENYL)THIAZOL-4-YL)PHENYL)BENZAMIDE", "inchikey": "XVLBAKOUYKGRBI-BYYHNAKLSA-N", "inchi": "InChI=1S/C22H16ClN5OS/c23-17-8-4-5-9-18(17)27-28-21-19(26-22(24)30-21)14-10-12-16(13-11-14)25-20(29)15-6-2-1-3-7-15/h1-13H,(H2,24,26)(H,25,29)/b28-27+", "smiles": "Nc1nc(c2ccc(NC(=O)c3ccccc3)cc2)c(N=Nc4ccccc4Cl)s1"}, {"compound_id": 3426829, "pref_name": "3-[1-BENZO[1,3]DIOXOL-5-YL-2-(2-ETHOXY-4-METHYL-BENZENESULFONYLAMINO)-2-OXO-ETHYL]-1-METHYL-1H-INDOLE-6-CARBOXYLIC ACID AMIDE ", "inchikey": "UEHPBBFVUYURNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N3O7S/c1-4-36-24-11-16(2)5-10-25(24)39(34,35)30-28(33)26(17-7-9-22-23(13-17)38-15-37-22)20-14-31(3)21-12-18(27(29)32)6-8-19(20)21/h5-14,26H,4,15H2,1-3H3,(H2,29,32)(H,30,33)", "smiles": "CCOc1cc(C)ccc1S(=O)(=O)NC(=O)C(c2ccc3OCOc3c2)c4cn(C)c5cc(ccc45)C(=O)N"}, {"compound_id": 3445423, "pref_name": "4-BROMO-3-HYDROXY-5-(3-(4-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)FURAN-2(5H)-ONE", "inchikey": "ABGOQIOEUGAQMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15BrN2O4/c1-26-14-9-7-12(8-10-14)17-15(19-16(21)18(24)20(25)27-19)11-23(22-17)13-5-3-2-4-6-13/h2-11,19,24H,1H3", "smiles": "COc1ccc(cc1)c2nn(cc2C3OC(=O)C(=C3Br)O)c4ccccc4"}, {"compound_id": 3444127, "pref_name": "2-((4-((1,3-DIOXOISOINDOLIN-2-YL)CARBAMOYL)PHENYL)CARBAMOYL)BENZOIC ACID", "inchikey": "JQIFUOHHWMKZEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15N3O6/c27-19(25-26-21(29)16-6-2-3-7-17(16)22(26)30)13-9-11-14(12-10-13)24-20(28)15-5-1-4-8-18(15)23(31)32/h1-12H,(H,24,28)(H,25,27)(H,31,32)", "smiles": "OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)C(=O)NN3C(=O)c4ccccc4C3=O"}, {"compound_id": 3224498, "pref_name": "CROTETAMIDE", "inchikey": "LSAMUAYPDHUBQD-RMKNXTFCSA-N", "inchi": "InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+", "smiles": "O=C(N(CC)C(C(=O)N(C)C)CC)/C=C/C"}, {"compound_id": 3122909, "pref_name": "ATEGANOSINE", "inchikey": "SCVJRXQHFJXZFZ-KVQBGUIXSA-N", "inchi": "InChI=1S/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)/t4-,5+,6+/m0/s1", "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]1"}, {"compound_id": 3247242, "pref_name": "METHYLPREDNISOLONE 21-(8-(METHYL-(2-SULFOETHYL)AMINO)-1,8-DIOXOOCTANOATE)", "inchikey": "PSCNNGGPKIBAHB-WFVOKNHCSA-N", "inchi": "InChI=1S/C33H49NO10S/c1-21-17-23-24-12-14-33(40,32(24,3)19-26(36)30(23)31(2)13-11-22(35)18-25(21)31)27(37)20-44-29(39)10-8-6-5-7-9-28(38)34(4)15-16-45(41,42)43/h11,13,18,21,23-24,26,30,36,40H,5-10,12,14-17,19-20H2,1-4H3,(H,41,42,43)/t21-,23-,24-,26-,30+,31-,32-,33-/m0/s1", "smiles": "[Na+].C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CC[S]([O-])(=O)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14"}, {"compound_id": 3214269, "pref_name": "IMIDODICARBONIC DIAMIDE", "inchikey": "OHJMTUPIZMNBFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)", "smiles": "NC(=O)NC(=O)N"}, {"compound_id": 3235756, "pref_name": "METHYL 2,3-DIDEHYDROASPIDOSPERMIDINE-3-CARBOXYLATE", "inchikey": "GIGFIWJRTMBSRP-ACRUOGEOSA-N", "inchi": "InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19-,20-,21-/m0/s1", "smiles": "CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC"}, {"compound_id": 3238038, "pref_name": "4,4,5,5,6,6,7,7,7-NONAFLUORO-2-HYDROXYHEPTYL PROP-2-ENOATE", "inchikey": "MMZXPRQMECEMRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9F9O3/c1-2-6(21)22-4-5(20)3-7(11,12)8(13,14)9(15,16)10(17,18)19/h2,5,20H,1,3-4H2", "smiles": "OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3210977, "pref_name": "ISONONYL PALMITATE", "inchikey": "UBGYURICIGUKHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-20-17-16-18-21-24(2)3/h24H,4-23H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCCCC(C)C"}, {"compound_id": 3457058, "pref_name": "6-(CYCLOPENTYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "IDWOWOUDULLIML-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3S2/c1-17(13,14)15-10-7-4-8-11(12-10)16-9-5-2-3-6-9/h4,7-9H,2-3,5-6H2,1H3", "smiles": "CS(=O)(=O)Oc1cccc(SC2CCCC2)n1"}, {"compound_id": 3454789, "pref_name": "6-FLUORO-5,7-DINITRO-1,1-DIPROPYL-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "ODUYIXPOBLNNGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21FN2O4/c1-3-7-16(8-4-2)9-5-6-11-12(16)10-13(18(20)21)14(17)15(11)19(22)23/h10H,3-9H2,1-2H3", "smiles": "CCCC1(CCC)CCCc2c(c(F)c(cc12)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3434913, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[4-METHOXY-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "KDTKVIABAJMTRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F3IN2O5S/c1-20(2,11-33(4,30)31)27-19(29)17-13(6-5-7-15(17)25)18(28)26-12-8-9-16(32-3)14(10-12)21(22,23)24/h5-10H,11H2,1-4H3,(H,26,28)(H,27,29)", "smiles": "COc1ccc(NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CS(=O)(=O)C)cc1C(F)(F)F"}, {"compound_id": 3243208, "pref_name": "BENZENE, 2-METHOXY-1-METHYL-4-NITRO-", "inchikey": "WVQGZNRUEVFXKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3", "smiles": "COc1c(C)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3432150, "pref_name": "4,6-DIPHENYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE ", "inchikey": "HFRXOUDZIXBXEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2S/c19-16-17-14(12-7-3-1-4-8-12)11-15(18-16)13-9-5-2-6-10-13/h1-11,14H,(H2,17,18,19)", "smiles": "SC1=NC(=CC(N1)c2ccccc2)c3ccccc3"}, {"compound_id": 3432807, "pref_name": "3-(4-METHYLPHENYL)SYDNONE ", "inchikey": "XIIZHMNSBLVHKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O2/c1-7-2-4-8(5-3-7)11-6-9(12)13-10-11/h2-6H,1H3", "smiles": "Cc1ccc(cc1)[n+]2cc([O-])on2"}, {"compound_id": 3229692, "pref_name": "GLYCINE, N-PHENYL-, ETHYL ESTER", "inchikey": "MLSGRWDEDYJNER-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-13-10(12)8-11-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3", "smiles": "CCOC(=O)CNc1ccccc1"}, {"compound_id": 3123103, "pref_name": "LUT-014", "inchikey": "FZPYULHBUBXPIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19F3N8O/c1-15-7-8-19-18(9-11-32-24(19)37-16-4-2-5-17(12-16)39-27(28,29)30)21(15)38-25-20(6-3-10-31-25)22-23-26(35-13-33-22)36-14-34-23/h2-14H,1H3,(H,31,38)(H,32,37)(H,33,34,35,36)", "smiles": "Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12"}, {"compound_id": 3216584, "pref_name": "2,3-DIHYDRO-2-HYDROXY-2-PHENYL-1H-PYRIMIDIN-4-ONE", "inchikey": "MPFIRKHWYHEHGW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10N2O2/c13-9-6-7-11-10(14,12-9)8-4-2-1-3-5-8/h1-7,11,14H,(H,12,13)", "smiles": "O=C1C=CNC(O)(N1)C=2C=CC=CC2"}, {"compound_id": 3253415, "pref_name": "3,3'-((2-CHLORO-5-METHYLBENZENE-1,4-DIYL)BIS(IMINO(1,3-DIOXOBUTANE-1,2-DIYL)DIAZENE-2,1-DIYL))BIS(4-CHLOROBENZOIC ACID)", "inchikey": "XRIQTERXQQYNJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H23Cl3N6O8/c1-12-8-21(34-27(42)25(14(3)40)38-36-23-10-16(29(45)46)5-7-18(23)31)19(32)11-20(12)33-26(41)24(13(2)39)37-35-22-9-15(28(43)44)4-6-17(22)30/h4-11,24-25H,1-3H3,(H,33,41)(H,34,42)(H,43,44)(H,45,46)", "smiles": "CC(=O)C(N=Nc1cc(ccc1Cl)C(O)=O)C(=O)Nc1cc(Cl)c(NC(=O)C(N=Nc2cc(ccc2Cl)C(O)=O)C(C)=O)cc1C"}, {"compound_id": 3427907, "pref_name": "4-(7-FLUORO-3-TRIFLUOROMETHYL-5H-ISOTHIOCHROMENO[4,3-C]PYRAZOL-1-YL)-BENZENESULFONAMIDE ", "inchikey": "VRUCBLAUNYFIPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F4N3O2S2/c18-10-1-6-13-9(7-10)8-27-15-14(13)24(23-16(15)17(19,20)21)11-2-4-12(5-3-11)28(22,25)26/h1-7H,8H2,(H2,22,25,26)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3SCc4cc(F)ccc4c23)C(F)(F)F"}, {"compound_id": 3261819, "pref_name": "ISOBUTYL BUTYRATE", "inchikey": "RGFNRWTWDWVHDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3", "smiles": "CCCC(=O)OCC(C)C"}, {"compound_id": 3459482, "pref_name": "4-NITRO-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "VTQFCLNJYSQGAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O5S2/c15-25(22,23)12-7-3-10(4-8-12)16-14(24)17-13(19)9-1-5-11(6-2-9)18(20)21/h1-8H,(H2,15,22,23)(H2,16,17,19,24)", "smiles": "NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3247024, "pref_name": "6'-[ETHYL(P-TOLYL)AMINO]-2'-(METHYLPHENYLAMINO)SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "PALATEZPVSTFIX-UHFFFAOYSA-N", "inchi": "InChI=1/C36H30N2O3/c1-4-38(26-16-14-24(2)15-17-26)28-18-20-31-34(23-28)40-33-21-19-27(37(3)25-10-6-5-7-11-25)22-32(33)36(31)30-13-9-8-12-29(30)35(39)41-36/h5-23H,4H2,1-3H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)N(C=5C=CC=CC5)C)N(C6=CC=C(C=C6)C)CC)C=7C=CC=CC17"}, {"compound_id": 3212619, "pref_name": "OCTYL PROP-2-ENOATE", "inchikey": "ANISOHQJBAQUQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h4H,2-3,5-10H2,1H3", "smiles": "CCCCCCCCOC(=O)C=C"}, {"compound_id": 3243307, "pref_name": "1H-IMIDAZOLE-1-PROPANAMINE", "inchikey": "KDHWOCLBMVSZPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2", "smiles": "NCCCn1ccnc1"}, {"compound_id": 3220397, "pref_name": "ESAPRAZOLE", "inchikey": "ZYYGJMCGJDUMOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23N3O/c13-12(16)10-14-6-8-15(9-7-14)11-4-2-1-3-5-11/h11H,1-10H2,(H2,13,16)", "smiles": "[H+].[Cl-].NC(=O)CN1CCN(CC1)C2CCCCC2"}, {"compound_id": 3217002, "pref_name": "2-PROPENOIC ACID, 3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPYL ESTER", "inchikey": "SZWMBBRKRKJARM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO2/c1-6-9(12)13-8-10(2,3)7-11(4)5/h6H,1,7-8H2,2-5H3", "smiles": "CN(C)CC(C)(C)COC(=O)C=C"}, {"compound_id": 3460553, "pref_name": "1-(3-HYDROXY-4-METHOXYPHENYL)-2-(3,4,5-TRIMETHOXYPHENYL)ETHANE-1,2-DIOL", "inchikey": "GNUFQAYMLAQRQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O7/c1-22-13-6-5-10(7-12(13)19)16(20)17(21)11-8-14(23-2)18(25-4)15(9-11)24-3/h5-9,16-17,19-21H,1-4H3", "smiles": "COc1ccc(cc1O)C(O)C(O)c2cc(OC)c(OC)c(OC)c2"}, {"compound_id": 3262067, "pref_name": "ETHYLENE THIOUREA", "inchikey": "PDQAZBWRQCGBEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)", "smiles": "S=C1NCCN1"}, {"compound_id": 3208783, "pref_name": "4-[(5-CHLORO-2-HYDROXY-3-NITROPHENYL)AZO]-3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE", "inchikey": "OJTGJINHHPXTJI-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12ClN5O4/c1-9-14(16(24)21(20-9)11-5-3-2-4-6-11)19-18-12-7-10(17)8-13(15(12)23)22(25)26/h2-8,14,23H,1H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC(Cl)=CC(=C2O)[N+](=O)[O-])C=3C=CC=CC3"}, {"compound_id": 3440301, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-(FURAN-3-YLMETHYLAMINO)BUT-2-ENOATE", "inchikey": "RWYYOYREICCLHW-QBFSEMIESA-N", "inchi": "InChI=1S/C14H18N2O4/c1-3-18-6-7-20-14(17)13(8-15)11(2)16-9-12-4-5-19-10-12/h4-5,10,16H,3,6-7,9H2,1-2H3/b13-11-", "smiles": "CCOCCOC(=O)\\C(=C(\\C)/NCc1cocc1)\\C#N"}, {"compound_id": 3449207, "pref_name": "(+/-)-(1S,3AS,4R,6AR)-1-((2S,3S)-2-(BENZO[D][1,3]DIOXOL-5-YL)-7-METHOXY-3-(METHOXYMETHYL)-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)-4-(BENZO[D][1,3]DIOXOL-5-YLOXY)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "LTIJMDPZLSFIAW-JSEZBVDXSA-N", "inchi": "InChI=1S/C31H30O12/c1-33-12-27-28(16-3-5-20-23(7-16)39-14-37-20)43-26-10-22(34-2)18(9-25(26)42-27)29-19-11-35-30(31(19,32)13-36-29)41-17-4-6-21-24(8-17)40-15-38-21/h3-10,19,27-30,32H,11-15H2,1-2H3/t19-,27+,28+,29-,30-,31-/m1/s1", "smiles": "COC[C@@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5ccc6OCOc6c5)OC[C@H]34)c(OC)cc2O[C@H]1c7ccc8OCOc8c7"}, {"compound_id": 3224584, "pref_name": "METHYL LYSINATE", "inchikey": "KPNBUPJZFJCCIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3", "smiles": "COC(=O)C(N)CCCCN"}, {"compound_id": 3204702, "pref_name": "THYROXINE SULFATE", "inchikey": "QYXIJUZWSSQICT-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/t12-/m0/s1", "smiles": "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O[S](O)(=O)=O)c(I)c2)c(I)c1)C(O)=O"}, {"compound_id": 3229013, "pref_name": "2-BROMO-6-CHLOROPYRIDINE", "inchikey": "JWTZSVLLPKTZJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3BrClN/c6-4-2-1-3-5(7)8-4/h1-3H", "smiles": "Clc1cccc(Br)n1"}, {"compound_id": 3227097, "pref_name": "2-(1-CHLOROCYCLOPROPYL)-1-(2-CHLOROPHENYL)-3-(1H-1,2,4-TRIAZOL-1-YL)-2-PROPANOL", "inchikey": "HHUQPWODPBDTLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2", "smiles": "OC(CN1C=NC=N1)(CC1=CC=CC=C1Cl)C1(Cl)CC1"}, {"compound_id": 3226879, "pref_name": "ENZACRYL POLYACETAL", "inchikey": "CMMYGCUEJWTBCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO3/c1-4-6(9)8-5-7(10-2)11-3/h4,7H,1,5H2,2-3H3,(H,8,9)", "smiles": "COC(CNC(=O)C=C)OC"}, {"compound_id": 3448975, "pref_name": "3-(4-BROMOPHENYL)-1,1-DIMETHYLUREA", "inchikey": "GSNZNZUNAJCHDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)", "smiles": "CN(C)C(=O)Nc1ccc(Br)cc1"}, {"compound_id": 3451115, "pref_name": "(E)-2-(4-BROMOSTYRYL)-4H-CHROMEN-4-ONE", "inchikey": "KMSDPHZZJQEQTQ-JXMROGBWSA-N", "inchi": "InChI=1S/C17H11BrO2/c18-13-8-5-12(6-9-13)7-10-14-11-16(19)15-3-1-2-4-17(15)20-14/h1-11H/b10-7+", "smiles": "Brc1ccc(\\C=C\\C2=CC(=O)c3ccccc3O2)cc1"}, {"compound_id": 2319340, "pref_name": "AC-480", "inchikey": "LUJZZYWHBDHDQX-QFIPXVFZSA-N", "inchi": "InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1", "smiles": "Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12"}, {"compound_id": 3460032, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-7-(4,4-DIMETHYL-4,5-DIHYDROOXAZOL-2-YL)-1,4A,6A-TRIMETHYLTETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-2(3H)-ONE", "inchikey": "KYTWLZPAXXXAGY-GXESYUSNSA-N", "inchi": "InChI=1S/C24H38N2O2/c1-22(2)14-28-21(25-22)18-8-7-16-15-6-9-19-24(4,13-11-20(27)26(19)5)17(15)10-12-23(16,18)3/h15-19H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,23-,24+/m0/s1", "smiles": "CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C5=NC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O"}, {"compound_id": 3438475, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 3-CHLOROBENZOATE", "inchikey": "DSXVNCVZZOEAJJ-UHOFOFEASA-N", "inchi": "InChI=1S/C17H23ClO2/c1-11(2)15-8-7-12(3)9-16(15)20-17(19)13-5-4-6-14(18)10-13/h4-6,10-12,15-16H,7-9H2,1-3H3/t12-,15+,16-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2cccc(Cl)c2"}, {"compound_id": 3202884, "pref_name": "TETRAKIS(2-ETHYLHEXYL) BICYCLO[2.2.2]OCT-7-ENE-2,3,5,6-TETRACARBOXYLATE", "inchikey": "VENBFVLJOSNUFN-UHFFFAOYSA-N", "inchi": "InChI=1/C44H76O8/c1-9-17-21-31(13-5)27-49-41(45)37-35-25-26-36(38(37)42(46)50-28-32(14-6)22-18-10-2)40(44(48)52-30-34(16-8)24-20-12-4)39(35)43(47)51-29-33(15-7)23-19-11-3/h25-26,31-40H,9-24,27-30H2,1-8H3", "smiles": "O=C(OCC(CC)CCCC)C1C2C=CC(C1C(=O)OCC(CC)CCCC)C(C(=O)OCC(CC)CCCC)C2C(=O)OCC(CC)CCCC"}, {"compound_id": 3455800, "pref_name": "2-(4-BROMO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "IZPSZHUGIUAOOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13BrN4/c1-6-5-7(2)14-11(13-6)16-9(4)10(12)8(3)15-16/h5H,1-4H3", "smiles": "Cc1cc(C)nc(n1)n2nc(C)c(Br)c2C"}, {"compound_id": 3254591, "pref_name": "4-BROMO-6-CHLORO-O-CRESOL", "inchikey": "IDDUDPYBPXKGCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrClO/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3", "smiles": "Cc1cc(Br)cc(Cl)c1O"}, {"compound_id": 3252630, "pref_name": "DIMETHYL 2,6-DIMETHYL-4-(3-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATE", "inchikey": "WLSSRGYMMSQMGL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-6-5-7-12(8-11)19(22)23/h5-8H,1-4H3", "smiles": "O=C(OC)C1=C(N=C(C(C(=O)OC)=C1C=2C=CC=C(C2)[N+](=O)[O-])C)C"}, {"compound_id": 2125787, "pref_name": "AMRUBICIN HYDROCHLORIDE", "inchikey": "BHMLHEQFWVQAJS-IITOGVPQSA-N", "inchi": "InChI=1S/C25H25NO9.ClH/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31;/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3;1H/t14-,15+,16-,17-,25-;/m0./s1", "smiles": "CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O.Cl"}, {"compound_id": 3430510, "pref_name": "ESTRAGOLE", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3", "smiles": "COc1ccc(CC=C)cc1"}, {"compound_id": 3262200, "pref_name": "D-GLYCERO-D-GULO-HEPTONIC ACID", "inchikey": "KWMLJOLKUYYJFJ-VFUOTHLCSA-N", "inchi": "InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O"}, {"compound_id": 3247449, "pref_name": "7-[3-METHOXY-4-(METHYLAMINO)PYRROLIDIN-1-YL]-4-OXO-1-(1,3-THIAZOL-2-YL)-2,3-DIHYDRO-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID", "inchikey": "ZPGHZYKVGXRDKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-6,11-13,19H,7-9H2,1-2H3,(H,25,26)", "smiles": "CNC1CN(CC1OC)c1ccc2C(=O)C(CN(c2n1)c1nccs1)C(=O)O"}, {"compound_id": 3241326, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, 4-METHYL-", "inchikey": "CWJJAFQCTXFSTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)", "smiles": "Cc1cc(C(=O)O)c(cc1)C(=O)O"}, {"compound_id": 3436643, "pref_name": "(2E)-3-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-1-(M-AMINOPHENYL)-PROP-2-EN-1-ONE", "inchikey": "PYGQTXICXILSDG-VMPITWQZSA-N", "inchi": "InChI=1S/C19H13Cl2NO2/c20-16-7-4-13(11-17(16)21)19-9-6-15(24-19)5-8-18(23)12-2-1-3-14(22)10-12/h1-11H,22H2/b8-5+", "smiles": "Nc1cccc(c1)C(=O)\\C=C\\c2oc(cc2)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3449396, "pref_name": "7BETA-ISOPROPENYL-1ALPHA,10BETA-DIMETHYL-2,6,8,9-TETRAHYDRO-NAPHTHALEN-3-ONE", "inchikey": "QGBYEZJHICXAMA-ZOWXZIJZSA-N", "inchi": "InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)11(3)7-14(16)9-13(15)8-12/h9,11-12H,1,5-8H2,2-4H3/t11-,12+,15-/m0/s1", "smiles": "C[C@H]1CC(=O)C=C2C[C@@H](CC[C@@]12C)C(=C)C"}, {"compound_id": 3435447, "pref_name": "N-(4-BROMO-2-(2-((6-CHLOROPYRIDIN-3-YL)METHYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "IGUVXZGGJYCLMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24BrClN4O2/c1-12-7-14(21)8-15(18(12)25-17(27)9-20(2,3)4)19(28)26-24-11-13-5-6-16(22)23-10-13/h5-8,10,24H,9,11H2,1-4H3,(H,25,27)(H,26,28)", "smiles": "Cc1cc(Br)cc(C(=O)NNCc2ccc(Cl)nc2)c1NC(=O)CC(C)(C)C"}, {"compound_id": 3442051, "pref_name": "1-SEC-BUTYL-3-(HYDROXY(4-ISOPROPOXY-2-METHOXYPHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "RWGKAJIIBNJLJE-ZCXUNETKSA-N", "inchi": "InChI=1S/C19H25NO5/c1-6-12(4)20-10-15(21)17(19(20)23)18(22)14-8-7-13(25-11(2)3)9-16(14)24-5/h7-9,11-12,22H,6,10H2,1-5H3/b18-17-", "smiles": "CCC(C)N1CC(=O)\\C(=C(\\O)/c2ccc(OC(C)C)cc2OC)\\C1=O"}, {"compound_id": 3456145, "pref_name": "3-(4-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)BUTOXY)-1,4-DIMETHYL-5-P-TOLYL-1H-PYRAZOLE", "inchikey": "ZWGXZUOPECTDKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26Cl4N2O3/c1-16-6-8-18(9-7-16)23-17(2)25(30-31(23)3)34-12-5-4-11-33-24-20(26)14-19(15-21(24)27)32-13-10-22(28)29/h6-10,14-15H,4-5,11-13H2,1-3H3", "smiles": "Cc1ccc(cc1)c2c(C)c(OCCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nn2C"}, {"compound_id": 3431499, "pref_name": "(E)-1-(4-FLUOROPHENYL)-3-(4-METHYLPHENYL)PROP-2-EN-1-ONE ", "inchikey": "VFACJAJCQBVGDJ-IZZDOVSWSA-N", "inchi": "InChI=1S/C16H13FO/c1-12-2-4-13(5-3-12)6-11-16(18)14-7-9-15(17)10-8-14/h2-11H,1H3/b11-6+", "smiles": "Cc1ccc(\\C=C\\C(=O)c2ccc(F)cc2)cc1"}, {"compound_id": 3443380, "pref_name": "4-AMINO-N-(4-(2-OXO-2H-CHROMEN-3-YL)THIAZOL-2-YL)-5-(2-OXO-2H-CHROMENE-3-CARBONYL)-2-(PHENYLAMINO)THIOPHENE-3-CARBOXAMIDE", "inchikey": "PVSBMQRJLBMYPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H20N4O6S2/c34-26-25(29(39)37-33-36-22(16-44-33)20-14-17-8-4-6-12-23(17)42-31(20)40)30(35-19-10-2-1-3-11-19)45-28(26)27(38)21-15-18-9-5-7-13-24(18)43-32(21)41/h1-16,35H,34H2,(H,36,37,39)", "smiles": "Nc1c(sc(Nc2ccccc2)c1C(=O)Nc3nc(cs3)C4=Cc5ccccc5OC4=O)C(=O)C6=Cc7ccccc7OC6=O"}, {"compound_id": 3259669, "pref_name": "3-CHLORO-1,2-PROPANEDIOL", "inchikey": "SSZWWUDQMAHNAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2", "smiles": "OCC(O)CCl"}, {"compound_id": 3193028, "pref_name": "HEXYL 3-OCTYLOXIRAN-2-OCTANOATE", "inchikey": "OCUXLSGBNRCHFU-UHFFFAOYSA-N", "inchi": "InChI=1/C24H46O3/c1-3-5-7-9-11-14-18-22-23(27-22)19-15-12-10-13-16-20-24(25)26-21-17-8-6-4-2/h22-23H,3-21H2,1-2H3", "smiles": "O=C(OCCCCCC)CCCCCCCC1OC1CCCCCCCC"}, {"compound_id": 3256524, "pref_name": "ACRONINE", "inchikey": "SMPZPKRDRQOOHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3", "smiles": "COc1cc2OC(C)(C)C=Cc2c3N(C)c4ccccc4C(=O)c13"}, {"compound_id": 3234730, "pref_name": "2-ACETYL-4-ETHYLTHIAZOLE", "inchikey": "BBYPDHMUWHQEAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NOS/c1-3-6-4-10-7(8-6)5(2)9/h4H,3H2,1-2H3", "smiles": "CCc1csc(n1)C(=O)C"}, {"compound_id": 3261751, "pref_name": "ISO-C13 ALCOHOL, 10 EO", "inchikey": "YALHVRLNPBPHNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O11/c1-33(2)11-9-7-5-3-4-6-8-10-13-35-15-17-37-19-21-39-23-25-41-27-29-43-31-32-44-30-28-42-26-24-40-22-20-38-18-16-36-14-12-34/h33-34H,3-32H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3454737, "pref_name": "METHYL 3-CHLORO-1-METHYL-1H-PYRAZOL-5-YLCARBAMATE", "inchikey": "UWWGTBNUBNXODK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClN3O2/c1-10-5(3-4(7)9-10)8-6(11)12-2/h3H,1-2H3,(H,8,11)", "smiles": "COC(=O)Nc1cc(Cl)nn1C"}, {"compound_id": 3430849, "pref_name": "3',5'-DIMETHOXYFLAVONE", "inchikey": "KXKCAWTVONUDBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O4/c1-19-12-7-11(8-13(9-12)20-2)17-10-15(18)14-5-3-4-6-16(14)21-17/h3-10H,1-2H3", "smiles": "COc1cc(OC)cc(c1)C2=CC(=O)c3ccccc3O2"}, {"compound_id": 3214308, "pref_name": "ETHYL [(4-METHOXYPHENYL)METHYLENE]-CARBAMATE", "inchikey": "CDBOLBWUDUAOPR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO3/c1-3-15-11(13)12-8-9-4-6-10(14-2)7-5-9/h4-8H,3H2,1-2H3", "smiles": "O=C(N=CC1=CC=C(OC)C=C1)OCC"}, {"compound_id": 3235255, "pref_name": "4-(2,2-DIETHOXY-1-METHYLETHYL)TOLUENE", "inchikey": "HBWCYDHYDKNPLM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-5-15-14(16-6-2)12(4)13-9-7-11(3)8-10-13/h7-10,12,14H,5-6H2,1-4H3", "smiles": "O(CC)C(OCC)C(C1=CC=C(C=C1)C)C"}, {"compound_id": 3223089, "pref_name": "CYCLOSPORIN G", "inchikey": "ZMKGDQSIRSGUDJ-IMVLJIQESA-N", "inchi": "InChI=1S/C63H113N11O12/c1-25-27-29-41(15)53(76)52-57(80)66-44(28-26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27,35-48,50-53,76H,26,28-34H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b27-25+", "smiles": "CCCC1NC(=O)C(C(O)C(C)CC=CC)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C"}, {"compound_id": 3197973, "pref_name": "2-[(2,2-DIMETHOXYETHYL)THIO]-1,1,1-TRIFLUOROETHANE", "inchikey": "AMQYICAOQAOBSI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11F3O2S/c1-10-5(11-2)3-12-4-6(7,8)9/h5H,3-4H2,1-2H3", "smiles": "FC(F)(F)CSCC(OC)OC"}, {"compound_id": 3204717, "pref_name": "QUERCITRIN", "inchikey": "OXGUCUVFOIWWQJ-HQBVPOQASA-N", "inchi": "InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1", "smiles": "C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3258047, "pref_name": "CYCLOHEXYL CYANOACETATE", "inchikey": "YESQLMJPTKPRSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c10-7-6-9(11)12-8-4-2-1-3-5-8/h8H,1-6H2", "smiles": "O=C(CC#N)OC1CCCCC1"}, {"compound_id": 3249999, "pref_name": "1-(4-CHLOROPHENYL)-4,4-DIMETHYLPENT-1-EN-3-ONE", "inchikey": "LXJZYHPGRKBVGF-RMKNXTFCSA-N", "inchi": "InChI=1S/C13H15ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3/b9-6+", "smiles": "CC(C)(C)C(=O)C=Cc1ccc(Cl)cc1"}, {"compound_id": 2321075, "pref_name": "SELATOGREL", "inchikey": "FYXHWMQPCJOJCH-GMAHTHKFSA-N", "inchi": "InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1", "smiles": "CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1"}, {"compound_id": 3248719, "pref_name": "METHYL 10-METHOXY-5H-DIBENZO[B,F]AZEPINE-5-CARBOXYLATE", "inchikey": "KUNLJAIXGWRPFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO3/c1-20-16-11-12-7-3-5-9-14(12)18(17(19)21-2)15-10-6-4-8-13(15)16/h3-11H,1-2H3", "smiles": "COC(=O)N1c2ccccc2C=C(OC)c2ccccc12"}, {"compound_id": 3202869, "pref_name": "N-[5-(PHENYLAMINO)PENTA-2,5-DIENYLIDENE]ANILINE MONOHYDROCHLORIDE", "inchikey": "UDWRJSSBFBSTOO-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16N2/c1-4-10-16(11-5-1)18-14-8-3-9-15-19-17-12-6-2-7-13-17/h1-15,18H", "smiles": "N(=CC=CC=CNC=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3213636, "pref_name": "OCTENYLSUCCINIC ANHYDRIDE", "inchikey": "FLISWPFVWWWNNP-BQYQJAHWSA-N", "inchi": "InChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h7-8,10H,2-6,9H2,1H3/b8-7+", "smiles": "CCCCCCC=CC1CC(=O)OC1=O"}, {"compound_id": 3226444, "pref_name": "{2-[2-(ETHENYLOXY)ETHOXY]ETHOXY}ETHENE", "inchikey": "SAMJGBVVQUEMGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-3-9-5-7-11-8-6-10-4-2/h3-4H,1-2,5-8H2", "smiles": "C=COCCOCCOC=C"}, {"compound_id": 3222238, "pref_name": "ISOBORNYL BENZOATE", "inchikey": "FLOISDYCXINJOB-UHFFFAOYSA-N", "inchi": "InChI=1/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3", "smiles": "O=C(OC1CC2CCC1(C)C2(C)C)C=3C=CC=CC3"}, {"compound_id": 2323694, "pref_name": "PHENTOLAMINE MESYLATE", "inchikey": "OGIYDFVHFQEFKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O.CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1"}, {"compound_id": 3428742, "pref_name": "1-(3-{[2,6-DIMETHYL-5-METHYLCARBAMOYL-4-(4-NITRO-PHENYL)-1,4-DIHYDRO-PYRIDINE-3-CARBONYL]-AMINO}-PROPYL)-4-PHENYL-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "CAAOWRJNPRFDJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39N5O6/c1-21-26(29(38)33-3)28(23-11-13-25(14-12-23)37(41)42)27(22(2)35-21)30(39)34-17-8-18-36-19-15-32(16-20-36,31(40)43-4)24-9-6-5-7-10-24/h5-7,9-14,28,35H,8,15-20H2,1-4H3,(H,33,38)(H,34,39)", "smiles": "CNC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(C(=O)OC)c4ccccc4)C"}, {"compound_id": 3438567, "pref_name": "[4{2-[1-(4-CHLORO-BENZOYL)-5-METHOXY-2-METHYL 1H-INDOL-3-YL]ACETOXY}-BENZOIC ACID BUTYL ESTER", "inchikey": "LGPOVYZRSIYFFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H28ClNO6/c1-4-5-16-37-30(35)21-8-12-23(13-9-21)38-28(33)18-25-19(2)32(27-15-14-24(36-3)17-26(25)27)29(34)20-6-10-22(31)11-7-20/h6-15,17H,4-5,16,18H2,1-3H3", "smiles": "CCCCOC(=O)c1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c4ccc(OC)cc24)cc1"}, {"compound_id": 3460741, "pref_name": "N-[3-CHLORO-2-(2-CHLOROPHENYL)-4-OXOAZETIDIN-1-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "YVDKKLMJLJOGBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19Cl2N3O4S2/c1-30(27,28)23-18-14(11-7-3-5-9-13(11)29-18)17(25)22-24-16(15(21)19(24)26)10-6-2-4-8-12(10)20/h2,4,6,8,15-16,23H,3,5,7,9H2,1H3,(H,22,25)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccccc4Cl"}, {"compound_id": 3252641, "pref_name": "DIBROMOMETHANE", "inchikey": "FJBFPHVGVWTDIP-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2Br2/c2-1-3/h1H2", "smiles": "BrCBr"}, {"compound_id": 3259316, "pref_name": "2-ETHYLHEXYL 6,6-DIBUTYL-14-ETHYL-4,8,11-TRIOXO-5,7,12-TRIOXA-6-STANNAOCTADECA-2,9-DIENOATE", "inchikey": "NBZNVCBJBGDRJI-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H20O4.2C4H9.Sn/c2*1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;2*1-3-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC32H56O8Sn/c1-7-13-17-27(11-5)25-37-29(33)19-21-31(35)39-41(23-15-9-3,24-16-10-4)40-32(36)22-20-30(34)38-26-28(12-6)18-14-8-2/h19-22,27-28H,7-18,23-26H2,1-6H3", "smiles": "O=C(OCC(CC)CCCC)C=CC(=O)O[Sn](OC(=O)C=CC(=O)OCC(CC)CCCC)(CCCC)CCCC"}, {"compound_id": 3427615, "pref_name": "1'-[3-(3-CHLOROPHENYL)-4-METHYL(PHENYL)SULFONAMIDO-(3S)-BUTYL]SPIRO[2,3-DIHYDROBENZO[B]THIOPHENE-1,1-DIOXIDE-3,4'-(HEXAHYDROPYRIDINE)] ", "inchikey": "NTXTWVRSZIGFAM-XMMPIXPASA-N", "inchi": "InChI=1S/C29H33ClN2O4S2/c1-31(38(35,36)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-32-18-15-29(16-19-32)22-37(33,34)28-13-6-5-12-27(28)29/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c3ccccc23)c4cccc(Cl)c4)S(=O)(=O)c5ccccc5"}, {"compound_id": 3460826, "pref_name": "1-(4-NITROPHENYL)-3-(PYRIDIN-2-YLMETHYL)THIOUREA", "inchikey": "ISKRJPBLWFBWAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O2S/c18-17(19)12-6-4-10(5-7-12)16-13(20)15-9-11-3-1-2-8-14-11/h1-8H,9H2,(H2,15,16,20)", "smiles": "[O-][N+](=O)c1ccc(NC(=S)NCc2ccccn2)cc1"}, {"compound_id": 3239909, "pref_name": "3,7-DINITRO-5-OXOPHENOTHIAZINE", "inchikey": "VCYRBORHWHUNIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7N3O5S/c16-14(17)7-1-3-9-11(5-7)21(20)12-6-8(15(18)19)2-4-10(12)13-9/h1-6,13H", "smiles": "[O-][N+](=O)c1ccc2Nc3ccc(cc3S(=O)c2c1)[N+](=O)[O-]"}, {"compound_id": 3206361, "pref_name": "TERT-BUTYL 3-CYANO-4-OXOPYRROLIDINE-1-CARBOXYLATE", "inchikey": "RKUQLKRPWWYRIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7H,5-6H2,1-3H3", "smiles": "CC(C)(C)OC(=O)N1CC(C#N)C(=O)C1"}, {"compound_id": 2321401, "pref_name": "CYCLOBARBITAL CALCIUM", "inchikey": "LQOCSNZFBLPUID-UHFFFAOYSA-L", "inchi": "InChI=1S/2C12H16N2O3.Ca/c2*1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h2*6H,2-5,7H2,1H3,(H2,13,14,15,16,17);/q;;+2/p-2", "smiles": "CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O.CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O.[Ca+2]"}, {"compound_id": 3226943, "pref_name": "2,2',4,4',5-PENTABROMOBIPHENYL", "inchikey": "IZODQJZFOBNYSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H", "smiles": "BrC1=CC=C(C(Br)=C1)C1=CC(Br)=C(Br)C=C1Br;Brc1ccc(c(Br)c1)c2cc(Br)c(Br)cc2Br"}, {"compound_id": 3431571, "pref_name": "XYLOCCENSIN P", "inchikey": "GFLIESFIYQDBCP-LIFKDJGQSA-N", "inchi": "InChI=1S/C35H42O16/c1-16(36)45-21(24(40)43-8)22-27(4)15-32(42)29(22,6)33-11-10-28(5)23(19-9-12-44-14-19)47-20(39)13-31(28,41)35(33)26(49-30(7,50-33)51-35)34(32,48-18(3)38)25(27)46-17(2)37/h9,12,14,21-23,25-26,41-42H,10-11,13,15H2,1-8H3/t21-,22+,23+,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+/m1/s1", "smiles": "COC(=O)[C@H](OC(=O)C)[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)[C@@]45CC[C@@]6(C)[C@@H](OC(=O)C[C@@]6(O)[C@]47O[C@@](C)(O[C@H]7[C@@]3(OC(=O)C)[C@H]2OC(=O)C)O5)c8cocc8"}, {"compound_id": 3223720, "pref_name": "2-CHLOROCYCLOHEPTAN-1-ONE", "inchikey": "SDSZGDVXUFWFAA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11ClO/c8-6-4-2-1-3-5-7(6)9/h6H,1-5H2", "smiles": "O=C1CCCCCC1Cl"}, {"compound_id": 3213584, "pref_name": "DISODIUM 7-[(3-AMINOBENZOYL)AMINO]-4-HYDROXY-3-[[2-METHYL-4-[(2-METHYL-4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "CULQWZFBJPNGAO-UHFFFAOYSA-L", "inchi": "InChI=1/C31H26N6O8S2.2Na/c1-17-12-23(34-35-27-11-8-24(13-18(27)2)46(40,41)42)7-10-26(17)36-37-29-28(47(43,44)45)16-20-15-22(6-9-25(20)30(29)38)33-31(39)19-4-3-5-21(32)14-19;;/h3-16,38H,32H2,1-2H3,(H,33,39)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4C)S(=O)(=O)[O-])C=C3C)C2O)S(=O)(=O)[O-])C=5C=CC=C(N)C5"}, {"compound_id": 2321992, "pref_name": "VENGLUSTAT MALATE", "inchikey": "SQXUKOJKIWCALK-PKLMIRHRSA-N", "inchi": "InChI=1S/C20H24FN3O2S.C4H6O5/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24;5-2(4(8)9)1-3(6)7/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25);2,5H,1H2,(H,6,7)(H,8,9)/t16-;/m1./s1", "smiles": "CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1.O=C(O)CC(O)C(=O)O"}, {"compound_id": 3223788, "pref_name": "N-[[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULPHONYL]-L-TYROSINE", "inchikey": "JPGUWJLXQOQWNI-SFHVURJKSA-N", "inchi": "InChI=1/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(27,28)22-18(21(25)26)13-14-9-11-15(24)12-10-14/h3-12,18,22,24H,13H2,1-2H3,(H,25,26)", "smiles": "O=C(O)C(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)CC3=CC=C(O)C=C3"}, {"compound_id": 3260560, "pref_name": "MORPHINAN-6-ONE, 4,5-EPOXY-14-HYDROXY-3-METHOXY-, (5ALPHA)-", "inchikey": "RIKMCJUNPCRFMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,12,15,18,20H,4-8H2,1H3", "smiles": "COc1ccc2CC3C4(CCC(=O)C5C4(CCN3)c2c1O5)O"}, {"compound_id": 3222585, "pref_name": "TETRAKIS(TERT-DODECYLTHIO)-P-BENZOQUINONE", "inchikey": "YCHIUOKVRFFMMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H100O2S4/c1-13-17-21-25-29-33-37-41-51(5,6)57-47-45(55)49(59-53(9,10)43-39-35-31-27-23-19-15-3)50(60-54(11,12)44-40-36-32-28-24-20-16-4)46(56)48(47)58-52(7,8)42-38-34-30-26-22-18-14-2/h13-44H2,1-12H3", "smiles": "CCCCCCCCCC(C)(C)SC1=C(SC(C)(C)CCCCCCCCC)C(=O)C(=C(SC(C)(C)CCCCCCCCC)C1=O)SC(C)(C)CCCCCCCCC"}, {"compound_id": 3207020, "pref_name": "4-(2-METHYLBUTYL)PHENYL (S)-4-PROPYLBENZOATE", "inchikey": "ZBKMFXVASLCFKC-INIZCTEOSA-N", "inchi": "InChI=1/C21H26O2/c1-4-6-17-7-11-19(12-8-17)21(22)23-20-13-9-18(10-14-20)15-16(3)5-2/h7-14,16H,4-6,15H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)CC(C)CC)C2=CC=C(C=C2)CCC"}, {"compound_id": 3228610, "pref_name": "[ASP\u00b3,DMADDA5]MC\u2010RY", "inchikey": "ZNQSNIUNDKWLHS-XEHWMUBVSA-N", "inchi": "InChI=1S/C50H68N10O13/c1-27(23-28(2)40(62)25-32-11-8-7-9-12-32)14-19-35-29(3)43(65)58-37(48(70)71)20-21-42(64)60(6)31(5)45(67)54-30(4)44(66)57-36(13-10-22-53-50(51)52)46(68)59-39(49(72)73)26-41(63)55-38(47(69)56-35)24-33-15-17-34(61)18-16-33/h7-9,11-12,14-19,23,28-30,35-40,61-62H,5,10,13,20-22,24-26H2,1-4,6H3,(H,54,67)(H,55,63)(H,56,69)(H,57,66)(H,58,65)(H,59,68)(H,70,71)(H,72,73)(H4,51,52,53)/b19-14+,27-23+/t28-,29-,30+,35-,36-,37+,38-,39+,40-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@@H](O)Cc1ccccc1"}, {"compound_id": 3208032, "pref_name": "DIETHYL 2-BUTYNEDIOATE", "inchikey": "STRNXFOUBFLVIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-4H2,1-2H3", "smiles": "CCOC(=O)C#CC(=O)OCC"}, {"compound_id": 2320109, "pref_name": "CLEMIZOLE", "inchikey": "CJXAEXPPLWQRFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2", "smiles": "Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1"}, {"compound_id": 3436071, "pref_name": "4-(4-OXO-3-PHENYL-3,4-DIHYDROQUINAZOLIN-2-YLTHIO)PYRIDAZIN-3,6-DIONE", "inchikey": "YURWJPLSHAUZAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10N4O3S/c23-15-10-14(16(24)21-20-15)26-18-19-13-9-5-4-8-12(13)17(25)22(18)11-6-2-1-3-7-11/h1-10H", "smiles": "O=C1C=C(SC2=Nc3ccccc3C(=O)N2c4ccccc4)C(=O)N=N1"}, {"compound_id": 3228123, "pref_name": "ETHYL (2-ACETAMIDO-5-FLUORO-4-ISOTHIOCYANATOPHENOXY)ACETATE", "inchikey": "LGPDZCUSKSYBKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13FN2O4S/c1-3-19-13(18)6-20-12-4-9(14)10(15-7-21)5-11(12)16-8(2)17/h4-5H,3,6H2,1-2H3,(H,16,17)", "smiles": "CCOC(=O)COc1cc(F)c(cc1NC(C)=O)N=C=S"}, {"compound_id": 3206548, "pref_name": "DIETHYL ETHYLPHOSPHONATE", "inchikey": "AATNZNJRDOVKDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15O3P/c1-4-8-10(7,6-3)9-5-2/h4-6H2,1-3H3", "smiles": "CCOP(=O)(CC)OCC"}, {"compound_id": 3206521, "pref_name": "4-FLUOROBENZALDEHYDE", "inchikey": "UOQXIWFBQSVDPP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H", "smiles": "O=CC1=CC=C(F)C=C1"}, {"compound_id": 3240159, "pref_name": "2,2'-((6-AMINO-1,3,5-TRIAZINE-2,4-DIYL)BIS(OXY))BISETHANOL", "inchikey": "OMHXPLFYQWATCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N4O4/c8-5-9-6(14-3-1-12)11-7(10-5)15-4-2-13/h12-13H,1-4H2,(H2,8,9,10,11)", "smiles": "Nc1nc(OCCO)nc(OCCO)n1"}, {"compound_id": 3195462, "pref_name": "3-AMINO-2,6-DIMETHYLPHENOL", "inchikey": "XSBKXUJEVYHSNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-5-3-4-7(9)6(2)8(5)10/h3-4,10H,9H2,1-2H3", "smiles": "Cc1ccc(N)c(C)c1O"}, {"compound_id": 3230377, "pref_name": "POLYQUATERNIUM-51", "inchikey": "ZSZRUEAFVQITHH-UHFFFAOYSA-O", "inchi": "InChI=1S/C11H22NO6P/c1-10(2)11(13)16-8-9-18-19(14,15)17-7-6-12(3,4)5/h1,6-9H2,2-5H3/p+1", "smiles": "CCCCOC(=O)C(C)=C.CC(=C)C(=O)OCCO[P]([O-])(=O)OCC[N+](C)(C)C;CC(=C)C(=O)OCCOP([O-])(=O)OCC[N+](C)(C)C"}, {"compound_id": 3442433, "pref_name": "OCTADECYLTRIMETHYLPHOSPHONIUM CHLORIDE", "inchikey": "CVFVQXOZIJNRLO-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H46P.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCCCCCC[P+](C)(C)C"}, {"compound_id": 3450222, "pref_name": "RAC-2-METHOXY-N-METHYL-2-(2-(PHENOXYMETHYL)PHENYL)ACETAMIDE", "inchikey": "IQUNKQCFTNPUAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO3/c1-18-17(19)16(20-2)15-11-7-6-8-13(15)12-21-14-9-4-3-5-10-14/h3-11,16H,12H2,1-2H3,(H,18,19)", "smiles": "CNC(=O)C(OC)c1ccccc1COc2ccccc2"}, {"compound_id": 3459252, "pref_name": "4-(3,5-DIMETHYL-4H-PYRAZOL-1-YL)-7-(4-METHOXYPHENYL)-5-PHENYL-4,7DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE", "inchikey": "OMJYBGMVTDULRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N5O/c1-16-13-17(2)29(27-16)24-22-21(18-7-5-4-6-8-18)14-28(23(22)25-15-26-24)19-9-11-20(30-3)12-10-19/h4-15,22-23H,1-3H3", "smiles": "COc1ccc(cc1)N2C=C(C3C2N=CN=C3n4nc(C)cc4C)c5ccccc5"}, {"compound_id": 3454041, "pref_name": "ETHYL 4-AMINO-2-(4-BROMOPHENYLIMINO)-3-PHENYL-2,3-DIHYDROTHIAZOLE-5-CARBOXYLATE", "inchikey": "GSZIWPBAFBZLFD-UZYVYHOESA-N", "inchi": "InChI=1S/C18H16BrN3O2S/c1-2-24-17(23)15-16(20)22(14-6-4-3-5-7-14)18(25-15)21-13-10-8-12(19)9-11-13/h3-11H,2,20H2,1H3/b21-18-", "smiles": "CCOC(=O)C1=C(N)N(\\C(=N\\c2ccc(Br)cc2)\\S1)c3ccccc3"}, {"compound_id": 3428914, "pref_name": "N,N-DIMETHYL-2-(5-PHENYL-1H-1,2,4-TRIAZOL-3-YLTHIO)ETHANAMINE ", "inchikey": "QTJLSZKUOTZZIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4S/c1-16(2)8-9-17-12-13-11(14-15-12)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14,15)", "smiles": "CN(C)CCSc1n[nH]c(n1)c2ccccc2"}, {"compound_id": 3219725, "pref_name": "1,5-DIMETHYL-1-VINYL-4-HEXENYL 2-(METHYLAMINO)BENZOATE", "inchikey": "YSISVWIJMAXDQL-UHFFFAOYSA-N", "inchi": "InChI=1/C18H25NO2/c1-6-18(4,13-9-10-14(2)3)21-17(20)15-11-7-8-12-16(15)19-5/h6-8,10-12,19H,1,9,13H2,2-5H3", "smiles": "O=C(OC(C=C)(C)CCC=C(C)C)C=1C=CC=CC1NC"}, {"compound_id": 3194510, "pref_name": "N-[2-CHLORO-5-[(HEXADECYLSULPHONYL)AMINO]PHENYL]-2-[4-[(4-HYDROXYPHENYL)SULPHONYL]PHENOXY]-4,4-DIMETHYL-3-OXOVALERAMIDE", "inchikey": "KNWWADFQECPVGP-UHFFFAOYSA-N", "inchi": "InChI=1/C41H57ClN2O8S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-53(48,49)44-31-19-28-36(42)37(30-31)43-40(47)38(39(46)41(2,3)4)52-33-22-26-35(27-23-33)54(50,51)34-24-20-32(45)21-25-34/h19-28,30,38,44-45H,5-18,29H2,1-4H3,(H,43,47)", "smiles": "O=C(NC1=CC(=CC=C1Cl)NS(=O)(=O)CCCCCCCCCCCCCCCC)C(OC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(O)C=C3)C(=O)C(C)(C)C"}, {"compound_id": 3452485, "pref_name": "DIETHYL 4-(N'-(2-CHLORO THIOPHENE-3-CARBONYL)-2-PHENOXYACETOHYDRAZIDE)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "UICNPEXEGKJQOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28ClN3O7S/c1-5-35-25(33)20-14(3)28-15(4)21(26(34)36-6-2)22(20)16-7-9-17(10-8-16)37-13-19(31)29-30-24(32)18-11-12-38-23(18)27/h7-12,22,28H,5-6,13H2,1-4H3,(H,29,31)(H,30,32)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)NNC(=O)c3ccsc3Cl)cc2)C(=O)OCC)C"}, {"compound_id": 3193405, "pref_name": "N-(2-AMINOETHYL)-N-DODECYL-1,2-ETHANEDIAMINE", "inchikey": "BRNPMBFYMPUNSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H37N3/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17)16-13-18/h2-18H2,1H3", "smiles": "CCCCCCCCCCCCN(CCN)CCN"}, {"compound_id": 3249572, "pref_name": "N-METHYL-4-NITROPHTHALIMIDE", "inchikey": "JBCHWGTZAAZJKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O4/c1-10-8(12)6-3-2-5(11(14)15)4-7(6)9(10)13/h2-4H,1H3", "smiles": "CN1C(=O)c2c(cc(cc2)[N+](=O)[O-])C1=O"}, {"compound_id": 3257420, "pref_name": "DIETHYLMETHYLPROPYLAMMONIUM BROMIDE", "inchikey": "IJJXIIFMAVRCIW-UHFFFAOYSA-M", "inchi": "InChI=1/C8H20N.BrH/c1-5-8-9(4,6-2)7-3;/h5-8H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].CCC[N+](C)(CC)CC"}, {"compound_id": 3430647, "pref_name": "(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-(CARBOXYCARBONYLOXY)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID ", "inchikey": "LXIFWYMDNHORHK-ARYYYDKPSA-N", "inchi": "InChI=1S/C32H48O6/c1-27(2)14-16-32(26(36)37)17-15-30(6)19(20(32)18-27)8-9-22-29(5)12-11-23(38-25(35)24(33)34)28(3,4)21(29)10-13-31(22,30)7/h8,20-23H,9-18H2,1-7H3,(H,33,34)(H,36,37)/t20-,21-,22+,23-,29-,30+,31+,32-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3204412, "pref_name": "DISODIUM 5-(BENZOYLAMINO)-3-[[3-[4-(TERT-BUTYL)PHENOXY]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "CJYQTRVFBDJIDD-UHFFFAOYSA-L", "inchi": "InChI=1/C33H29N3O9S2.2Na/c1-33(2,3)22-12-14-24(15-13-22)45-25-11-7-10-23(18-25)35-36-30-28(47(42,43)44)17-21-16-26(46(39,40)41)19-27(29(21)31(30)37)34-32(38)20-8-5-4-6-9-20;;/h4-19,37H,1-3H3,(H,34,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=CC(OC4=CC=C(C=C4)C(C)(C)C)=C3)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=5C=CC=CC5"}, {"compound_id": 3218801, "pref_name": "TRIAPENTHENOL", "inchikey": "CNFMJLVJDNGPHR-UKTHLTGXSA-N", "inchi": "InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+", "smiles": "CC(C)(C)C(/C(=CC1CCCCC1)/n2cncn2)O"}, {"compound_id": 3239533, "pref_name": "2,3-DIBROMOPROPYLAMMONIUM BROMIDE", "inchikey": "NQVQUJRBCVAMIL-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7Br2N.BrH/c4-1-3(5)2-6;/h3H,1-2,6H2;1H", "smiles": "[Br-].BrCC(Br)C[NH3+]"}, {"compound_id": 3222708, "pref_name": "(2S,3S,4S,5R)-6-(4-CYCLOPENTYLPHENOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "FJPKOQCTXQDVAM-JSMXJDTGSA-N", "inchi": "InChI=1S/C17H22O7/c18-12-13(19)15(16(21)22)24-17(14(12)20)23-11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9,12-15,17-20H,1-4H2,(H,21,22)/t12-,13-,14+,15-,17?/m0/s1", "smiles": "C1CCC(C1)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3223574, "pref_name": "1-BROMO-2,3-DICHLOROBENZENE", "inchikey": "HVKCZUVMQPUWSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrCl2/c7-4-2-1-3-5(8)6(4)9/h1-3H", "smiles": "Clc1c(Cl)c(Br)ccc1"}, {"compound_id": 3200331, "pref_name": "4-[[(4-METHOXYPHENYL)METHYLHYDRAZONO]METHYL]-1-METHYLPYRIDINIUM CHLORIDE", "inchikey": "RFJMBPVMHMWBRM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17N3O.ClH/c1-18-9-7-14(8-10-18)12-17-16-11-13-3-5-15(19-2)6-4-13;/h3-10,12H,11H2,1-2H3;1H", "smiles": "[Cl-].N(=CC1=CC=[N+](C=C1)C)NCC2=CC=C(OC)C=C2"}, {"compound_id": 3457240, "pref_name": "(S)-PROPYL 2-CINNAMAMIDOPROPANOATE", "inchikey": "HAEDWFPJATYBGS-VMPCVLLUSA-N", "inchi": "InChI=1S/C15H19NO3/c1-3-11-19-15(18)12(2)16-14(17)10-9-13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3,(H,16,17)/b10-9+/t12-/m0/s1", "smiles": "CCCOC(=O)[C@H](C)NC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3248114, "pref_name": "BISINDOLYLMALEIMIDE V", "inchikey": "SWAWYMIKGOHZMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O2/c1-24-20(25)18(14-10-22-16-8-4-2-6-12(14)16)19(21(24)26)15-11-23-17-9-5-3-7-13(15)17/h2-11,22-23H,1H3", "smiles": "CN1C(=O)C(=C(C1=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12"}, {"compound_id": 2318987, "pref_name": "TALMAPIMOD", "inchikey": "ZMELOYOKMZBMRB-DLBZAZTESA-N", "inchi": "InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1", "smiles": "C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl"}, {"compound_id": 3214215, "pref_name": "ALPHA-CHLORO-2-METHYL-3-NITROTOLUENE", "inchikey": "XZNDXQGZPOZITR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3", "smiles": "Cc1c(cccc1CCl)[N+](=O)[O-]"}, {"compound_id": 3235121, "pref_name": "N-DEMETHYL-CLINDAMYCIN-SULFOXID", "inchikey": "RKZYQAJFAZGGKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H31ClN2O6S/c1-4-5-9-6-10(19-7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(26-15)27(3)25/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)", "smiles": "CCCC1CNC(C1)C(=O)NC(C(C)Cl)C1OC(C(O)C(O)C1O)S(C)=O"}, {"compound_id": 3460046, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N-HEPTYL-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "MWTZWCWPHMASGX-HAMFKAGMSA-N", "inchi": "InChI=1S/C27H46N2O2/c1-5-6-7-8-9-18-28-25(31)22-12-11-20-19-10-13-23-27(3,17-15-24(30)29(23)4)21(19)14-16-26(20,22)2/h19-23H,5-18H2,1-4H3,(H,28,31)/t19-,20-,21-,22+,23+,26-,27+/m0/s1", "smiles": "CCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3224081, "pref_name": "GENTISAMIDE", "inchikey": "FRXZIFVYTNMCHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c8-7(11)5-3-4(9)1-2-6(5)10/h1-3,9-10H,(H2,8,11)", "smiles": "NC(=O)c1c(O)ccc(O)c1"}, {"compound_id": 3215495, "pref_name": "[1A,2\u00df(E),4A]-4-BICYCLO[2.2.1]HEPT-5-EN-2-YL-3-BUTEN-2-ONE", "inchikey": "PJNSTJMFXBGTIM-DUXPYHPUSA-N", "inchi": "InChI=1S/C11H14O/c1-8(12)2-4-10-6-9-3-5-11(10)7-9/h2-5,9-11H,6-7H2,1H3/b4-2+", "smiles": "CC(=O)/C=C/C1CC2CC1C=C2"}, {"compound_id": 3450393, "pref_name": "3-(2-CHLOROPYRIDIN-4-YL)-3-(4-METHOXYPHENYL)-N-PHENETHYLACRYLAMIDE", "inchikey": "HAFKGHJTPATLQR-PGMHBOJBSA-N", "inchi": "InChI=1S/C23H21ClN2O2/c1-28-20-9-7-18(8-10-20)21(19-12-14-25-22(24)15-19)16-23(27)26-13-11-17-5-3-2-4-6-17/h2-10,12,14-16H,11,13H2,1H3,(H,26,27)/b21-16-", "smiles": "COc1ccc(cc1)\\C(=C\\C(=O)NCCc2ccccc2)\\c3ccnc(Cl)c3"}, {"compound_id": 3211669, "pref_name": "AMYGDALIN", "inchikey": "XUCIJNAGGSZNQT-JHSLDZJXSA-N", "inchi": "InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1", "smiles": "C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O"}, {"compound_id": 3447258, "pref_name": "(3R,4AR,4BS,10'S,12R,12AS)-3-(FURAN-3-YL)-12-HYDROXY-4A-METHYL-4,4A,5,6,10,11,12,12A-OCTAHYDROISOBENZOFURO[4-F]ISOCHROMENE-1,8(3H,4BH)-DIONE", "inchikey": "HCFZFECEGOZSEN-KYMCYIMRSA-N", "inchi": "InChI=1S/C20H22O6/c1-19-8-14(11-5-6-24-9-11)26-18(23)16(19)13(21)7-20-10-25-17(22)12(20)3-2-4-15(19)20/h3,5-6,9,13-16,21H,2,4,7-8,10H2,1H3/t13-,14-,15+,16+,19-,20-/m1/s1", "smiles": "C[C@]12C[C@@H](OC(=O)[C@@H]1[C@H](O)C[C@@]34COC(=O)C3=CCC[C@@H]24)c5cocc5"}, {"compound_id": 3229230, "pref_name": "1-BUTYLIMIDAZOLE", "inchikey": "MCMFEZDRQOJKMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,2-3,5H2,1H3", "smiles": "CCCCn1ccnc1"}, {"compound_id": 3207045, "pref_name": "3-METHOXY-4-METHYLANILINE", "inchikey": "ONADZNBSLRAJFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,9H2,1-2H3", "smiles": "COc1c(C)ccc(N)c1"}, {"compound_id": 3439928, "pref_name": "TERT-BUTYL 6,8-DIHYDROXY-1-((2'-METHOXYBIPHENYL-4-YL)METHYL)-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE", "inchikey": "BYZGNZSRSXSTQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31NO5/c1-28(2,3)34-27(32)29-14-13-20-16-21(30)17-24(31)26(20)23(29)15-18-9-11-19(12-10-18)22-7-5-6-8-25(22)33-4/h5-12,16-17,23,30-31H,13-15H2,1-4H3", "smiles": "COc1ccccc1c2ccc(CC3N(CCc4cc(O)cc(O)c34)C(=O)OC(C)(C)C)cc2"}, {"compound_id": 3231226, "pref_name": "ONTAZOLAST", "inchikey": "RVXKHAITGKBBAC-SFHVURJKSA-N", "inchi": "InChI=1S/C21H25N3O/c1-15-10-11-20-19(13-15)24-21(25-20)23-18(17-9-5-6-12-22-17)14-16-7-3-2-4-8-16/h5-6,9-13,16,18H,2-4,7-8,14H2,1H3,(H,23,24)/t18-/m0/s1", "smiles": "Cc1ccc2oc(N[C@@H](CC3CCCCC3)c4ccccn4)nc2c1"}, {"compound_id": 3227198, "pref_name": "P-TOLUOYL CHLORIDE", "inchikey": "NQUVCRCCRXRJCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3", "smiles": "Cc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3256343, "pref_name": "C.I. INGRAIN YELLOW 1", "inchikey": "QMKQNEXRGZFFKQ-VGFSZAGXSA-N", "inchi": "InChI=1S/C40H46N8S4/c1-25-19-35-33(21-29(25)23-49-39(45(3)4)46(5)6)41-37(51-35)27-11-15-31(16-12-27)43-44-32-17-13-28(14-18-32)38-42-34-22-30(26(2)20-36(34)52-38)24-50-40(47(7)8)48(9)10/h11-22H,23-24H2,1-10H3/q+2/b44-43+", "smiles": "Cc1cc2c(cc1CSC(=[N+](C)C)N(C)C)nc(s2)c3ccc(cc3)/N=N/c4ccc(cc4)c5nc6cc(c(cc6s5)C)CSC(=[N+](C)C)N(C)C"}, {"compound_id": 3217993, "pref_name": "(3,3,4,5,6,6-HEXACHLORO-4-CYCLOHEXENE-1,2-DIYL)BISMETHYLENE BISMETHACRYLATE", "inchikey": "BQDPDHGILAIJQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16Cl6O4/c1-7(2)13(23)25-5-9-10(6-26-14(24)8(3)4)16(21,22)12(18)11(17)15(9,19)20/h9-10H,1,3,5-6H2,2,4H3", "smiles": "CC(=C)C(=O)OCC1C(COC(=O)C(C)=C)C(Cl)(Cl)C(=C(Cl)C1(Cl)Cl)Cl"}, {"compound_id": 3248570, "pref_name": "BENZENAMINE, 4,4'-METHYLENEBIS[2,6-BIS(1-METHYLETHYL)-", "inchikey": "KZTROCYBPMKGAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H38N2/c1-14(2)20-10-18(11-21(15(3)4)24(20)26)9-19-12-22(16(5)6)25(27)23(13-19)17(7)8/h10-17H,9,26-27H2,1-8H3", "smiles": "CC(C)c1cc(Cc2cc(C(C)C)c(N)c(c2)C(C)C)cc(C(C)C)c1N"}, {"compound_id": 3220734, "pref_name": "ETHYL (4-TOLYLSULPHONYL)ACETATE", "inchikey": "VDXYJUBMHZEPOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O4S/c1-3-15-11(12)8-16(13,14)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3", "smiles": "O=C(OCC)CS(=O)(=O)C1=CC=C(C=C1)C"}, {"compound_id": 3457066, "pref_name": "6-(PROPYLSULFONYL)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "SKJBVYNTTDOKEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO5S2/c1-3-7-17(13,14)9-6-4-5-8(10-9)15-16(2,11)12/h4-6H,3,7H2,1-2H3", "smiles": "CCCS(=O)(=O)c1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3205419, "pref_name": "4-[(5-OXO-2-PYRROLIDINYL)CARBONYL]MORPHOLINE", "inchikey": "WPDJMBAXQKFEOI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2O3/c12-8-2-1-7(10-8)9(13)11-3-5-14-6-4-11/h7H,1-6H2,(H,10,12)", "smiles": "O=C(C1CCC(=O)N1)N2CCOCC2"}, {"compound_id": 3426695, "pref_name": "ANTHRANILIC ACID", "inchikey": "RWZYAGGXGHYGMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)", "smiles": "Nc1ccccc1C(=O)O"}, {"compound_id": 3256599, "pref_name": "4-ISOBORNYL-2-METHYLCYCLOHEXAN-1-ONE", "inchikey": "CGSMXRDFGNFLPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O/c1-11-9-12(5-6-15(11)18)14-10-13-7-8-17(14,4)16(13,2)3/h11-14H,5-10H2,1-4H3", "smiles": "CC1CC(CCC1=O)C2CC3CCC2(C)C3(C)C"}, {"compound_id": 3242019, "pref_name": "2,2-DIMETHYLBUTANOIC ACID", "inchikey": "VUAXHMVRKOTJKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)", "smiles": "CCC(C)(C)C(O)=O"}, {"compound_id": 3200101, "pref_name": "1-NAPHTHALENAMINE, N,N-DIETHYL-", "inchikey": "XLEMRIJDZGESRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N/c1-3-15(4-2)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3", "smiles": "CCN(CC)c1cccc2ccccc12"}, {"compound_id": 3440081, "pref_name": "{6-METHYL-4-[2-PHENYLVINYL]-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL}(PHENYL)METHANONE", "inchikey": "WCIIVVWMKIJWRB-OUKQBFOZSA-N", "inchi": "InChI=1S/C20H18N2OS/c1-14-18(19(23)16-10-6-3-7-11-16)17(22-20(24)21-14)13-12-15-8-4-2-5-9-15/h2-13,17H,1H3,(H2,21,22,24)/b13-12+", "smiles": "CC1=C(C(NC(=S)N1)\\C=C\\c2ccccc2)C(=O)c3ccccc3"}, {"compound_id": 3446920, "pref_name": "N-(4-TERT-BUTYLPHENYL)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "FBRSJJWJTPHWPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24F3N3O2/c1-22(2,3)16-8-10-18(11-9-16)27-20(30)19-13-29(4)28-21(19)31-14-15-6-5-7-17(12-15)23(24,25)26/h5-13H,14H2,1-4H3,(H,27,30)", "smiles": "Cn1cc(C(=O)Nc2ccc(cc2)C(C)(C)C)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3205304, "pref_name": "PICLAMILAST", "inchikey": "RRRUXBQSQLKHEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1"}, {"compound_id": 3209346, "pref_name": "TRICYCLO(3.3.1.1'3,7)DECANE-1-CARBOXYLIC ACID", "inchikey": "JIMXXGFJRDUSRO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)", "smiles": "O=C(O)C12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3221947, "pref_name": "2-HYDROXYOCTANOIC ACID", "inchikey": "JKRDADVRIYVCCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)", "smiles": "CCCCCCC(O)C(O)=O"}, {"compound_id": 3248750, "pref_name": "5-[1-ETHOXY-2-[3-ETHYL-5-[(3-ETHYLTHIAZOLIDIN-2-YLIDENE)ETHYLIDENE]-4-OXOTHIAZOLIDIN-2-YLIDENE]ETHYLIDENE]-4-OXO-2-THIOXOTHIAZOLIDIN-3-ACETIC ACID", "inchikey": "OTOGCONQRAYBMC-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25N3O5S4/c1-4-22-9-10-31-15(22)8-7-14-19(27)23(5-2)16(32-14)11-13(29-6-3)18-20(28)24(12-17(25)26)21(30)33-18/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,25,26)", "smiles": "O=C(O)CN1C(=O)C(SC1=S)=C(OCC)C=C2SC(=CC=C3SCCN3CC)C(=O)N2CC"}, {"compound_id": 3255378, "pref_name": "DISODIUM 4-HYDROXY-3-[[4-[2-(SULPHONATOOXY)ETHOXY]PHENYL]AZO]-7-[(2,5,6-TRICHLORO-4-PYRIMIDINYL)AMINO]NAPHTHALENE-2-SULPHONATE", "inchikey": "KXPJUVZGVLIKKQ-UHFFFAOYSA-L", "inchi": "InChI=1/C22H16Cl3N5O9S2.2Na/c23-17-20(24)27-22(25)28-21(17)26-13-3-6-15-11(9-13)10-16(40(32,33)34)18(19(15)31)30-29-12-1-4-14(5-2-12)38-7-8-39-41(35,36)37;;/h1-6,9-10,31H,7-8H2,(H,26,27,28)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])OCCOC1=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC=4N=C(Cl)N=C(Cl)C4Cl)C=C1"}, {"compound_id": 3249907, "pref_name": "2-NAPHTHYL STEARATE", "inchikey": "JIMMXKUAHBEQPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(29)30-27-23-22-25-19-17-18-20-26(25)24-27/h17-20,22-24H,2-16,21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)Oc1cc2c(cccc2)cc1"}, {"compound_id": 3230761, "pref_name": "N-BENZOYL-4-PIPERIDONE", "inchikey": "NZAXGZYPZGEVBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c14-11-6-8-13(9-7-11)12(15)10-4-2-1-3-5-10/h1-5H,6-9H2", "smiles": "O=C(N1CCC(=O)CC1)c1ccccc1"}, {"compound_id": 3432158, "pref_name": "7-(4-NITROBENZOYLOXY)COUMARIN", "inchikey": "JDOJWCJXXCQESF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO6/c18-15-8-4-10-3-7-13(9-14(10)23-15)22-16(19)11-1-5-12(6-2-11)17(20)21/h1-9H", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)Oc2ccc3C=CC(=O)Oc3c2"}, {"compound_id": 3248758, "pref_name": "N,N'-BIS(1-METHYLPROPYL)BENZENE-1,2-DIAMINE", "inchikey": "ZGDGVGVOFIGJIE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24N2/c1-5-11(3)15-13-9-7-8-10-14(13)16-12(4)6-2/h7-12,15-16H,5-6H2,1-4H3", "smiles": "C=1C=CC(NC(C)CC)=C(C1)NC(C)CC"}, {"compound_id": 3193605, "pref_name": "AMISULPRIDE-MET 6 -258", "inchikey": "LCUIMXDQQZOHJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O4S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H2,12,13)", "smiles": "S(=O)(c1c(N)cc(OC)c(C(N)=O)c1)(CC)=O"}, {"compound_id": 3224495, "pref_name": "3,5-DIMETHYL-1-(2-METHYLPROPYL)HEXYL PALMITATE", "inchikey": "CQCZSONTBHAKRK-UHFFFAOYSA-N", "inchi": "InChI=1/C28H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(29)30-27(22-25(4)5)23-26(6)21-24(2)3/h24-27H,7-23H2,1-6H3", "smiles": "O=C(OC(CC(C)C)CC(C)CC(C)C)CCCCCCCCCCCCCCC"}, {"compound_id": 3261155, "pref_name": "TODRALAZINE", "inchikey": "WGZDBVOTUVNQFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O2/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)", "smiles": "CCOC(=O)NNc1nncc2ccccc12;[H+].[Cl-].CCOC(=O)NNc1nncc2ccccc12"}, {"compound_id": 3230054, "pref_name": "BIS(3,5,6-TRICHLORO-2,2,3,4,4,5,6,6-OCTAFLUORO-1-OXOHEXYL)PEROXIDE", "inchikey": "XIEKHWZMGUGSHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12Cl6F16O4/c13-5(23,9(27,28)7(15,25)11(17,31)32)3(19,20)1(35)37-38-2(36)4(21,22)6(14,24)10(29,30)8(16,26)12(18,33)34", "smiles": "FC(F)(Cl)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(=O)OOC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl"}, {"compound_id": 2323845, "pref_name": "AFURESERTIB", "inchikey": "AFJRDFWMXUECEW-LBPRGKRZSA-N", "inchi": "InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1", "smiles": "Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl"}, {"compound_id": 3433571, "pref_name": "3-(4-CHLOROPHENYLIMINO)-9-OXA-4-THIA-1,2-DIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "NWVUTMRYYOEJHX-FLFQWRMESA-N", "inchi": "InChI=1S/C22H30ClN3O2S/c23-18-11-13-19(14-12-18)24-21-25-26-22(29-21)15-8-6-4-2-1-3-5-7-10-20(27)28-17-9-16-22/h11-14H,1-10,15-17H2/b24-21-", "smiles": "Clc1ccc(cc1)\\N=C\\2/SC3(CCCCCCCCCCC(=O)OCCC3)N=N2"}, {"compound_id": 3436779, "pref_name": "(E)-7-(4-HYDROXY-3-METHOXYBENZYLIDENE)-3-(4-HYDROXY-3-METHOXYPHENYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOLES ", "inchikey": "MGMNMWPHWGHECI-GXDHUFHOSA-N", "inchi": "InChI=1S/C22H24N2O4/c1-27-19-11-13(6-8-17(19)25)10-14-4-3-5-16-21(14)23-24-22(16)15-7-9-18(26)20(12-15)28-2/h6-12,16,22,24-26H,3-5H2,1-2H3/b14-10+", "smiles": "COc1cc(\\C=C\\2/CCCC3C(NN=C23)c4ccc(O)c(OC)c4)ccc1O"}, {"compound_id": 3458520, "pref_name": "(3-BROMO-PROPYL)-(4-CHLORO-BENZOTHIAZOL-2-YL)-AMINE", "inchikey": "VKIFVWGOLCKNJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10BrClN2S/c11-5-2-6-13-10-14-9-7(12)3-1-4-8(9)15-10/h1,3-4H,2,5-6H2,(H,13,14)", "smiles": "Clc1cccc2sc(NCCCBr)nc12"}, {"compound_id": 3198949, "pref_name": "5,6-DIHYDROXY-2-INDOLYLCARBOXYLIC ACID", "inchikey": "YFTGOBNOJKXZJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)", "smiles": "OC(=O)c1[nH]c2cc(O)c(O)cc2c1"}, {"compound_id": 2130710, "pref_name": "SULFADOXINE", "inchikey": "PJSFRIWCGOHTNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)", "smiles": "COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC"}, {"compound_id": 3243819, "pref_name": "2-NAPHTHALENAMINE, N-(3-CHLOROPHENYL)-", "inchikey": "XEYHIIBYEOWKLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN/c17-14-6-3-7-15(11-14)18-16-9-8-12-4-1-2-5-13(12)10-16/h1-11,18H", "smiles": "Clc1cc(Nc2ccc3ccccc3c2)ccc1"}, {"compound_id": 3231825, "pref_name": "ETHYL (2Z)-4,4,4-TRIFLUORO-3-(METHYLAMINO)-2-BUTENOATE", "inchikey": "NDCZMOSQVJGZCK-PLNGDYQASA-N", "inchi": "InChI=1S/C7H10F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h4,11H,3H2,1-2H3/b5-4-", "smiles": "CCOC(=O)C=C(/NC)C(F)(F)F"}, {"compound_id": 3235985, "pref_name": "HEXADECANOIC ACID, 2-SULFOETHYL ESTER, SODIUM SALT", "inchikey": "KWFZLOFTBBTQIE-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(19)23-16-17-24(20,21)22/h2-17H2,1H3,(H,20,21,22)", "smiles": "[Na+].CCCCCCCCCCCCCCCC(=O)OCCS(=O)(=O)[O-]"}, {"compound_id": 3217240, "pref_name": "DESACETOXYMATRICARIN", "inchikey": "BJPSSVHNEGMBDQ-NUZBWSBOSA-N", "inchi": "InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1", "smiles": "C[C@H]1[C@@H]2CCC(C)=C3[C@@H]([C@H]2OC1=O)C(C)=CC3=O"}, {"compound_id": 3208658, "pref_name": "1,5-DICHLORONAPHTHALENE", "inchikey": "ZBQZXTBAGBTUAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H", "smiles": "Clc1cccc2c(Cl)cccc12"}, {"compound_id": 3233843, "pref_name": "3,5,5-TRIMETHYL-4-(3-OXOBUTYL)CYCLOHEX-2-EN-1-ONE", "inchikey": "GSTVTHMQXVKNQF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3", "smiles": "O=C1C=C(C)C(CCC(=O)C)C(C)(C)C1"}, {"compound_id": 3229522, "pref_name": "EPOXYOCIMENE", "inchikey": "DUBZPCHJCIFTKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-5-10(4)9(11-10)7-6-8(2)3/h5-6,9H,1,7H2,2-4H3", "smiles": "CC(=CCC1C(O1)(C)C=C)C"}, {"compound_id": 3429899, "pref_name": "(2E)-2-{5-BROMO-2-[(4-METHYLBENZYL)OXY]BENZYLIDENE}HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "KSIMXKBDGLZJLW-AWQFTUOYSA-N", "inchi": "InChI=1S/C16H17BrN4O/c1-11-2-4-12(5-3-11)10-22-15-7-6-14(17)8-13(15)9-20-21-16(18)19/h2-9H,10H2,1H3,(H4,18,19,21)/b20-9+", "smiles": "Cc1ccc(COc2ccc(Br)cc2\\C=N\\NC(=N)N)cc1"}, {"compound_id": 3250714, "pref_name": "7-[[2-ACETAMIDO-2-DEOXY-\u00df-D-GALACTOPYRANOSYL]OXY]-4-METHYL-2H-1-BENZOPYRAN-2-ONE", "inchikey": "QCTHLCFVVACBSA-SOVHRIKKSA-N", "inchi": "InChI=1/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)", "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2ccc3C(=CC(=O)Oc3c2)C"}, {"compound_id": 3427196, "pref_name": "N-(4-(4-(3-(4-(2,4-DIOXOTHIAZOLIDIN-5-YL)PHENOXY)PROPOXY)-3-PROPYLPHENOXY)PHENYL)-4-METHYLBENZENESULFONAMIDE ", "inchikey": "DRUNXIOYVDSGII-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34N2O7S2/c1-3-5-25-22-29(43-28-14-10-26(11-15-28)36-45(39,40)30-17-6-23(2)7-18-30)16-19-31(25)42-21-4-20-41-27-12-8-24(9-13-27)32-33(37)35-34(38)44-32/h6-19,22,32,36H,3-5,20-21H2,1-2H3,(H,35,37,38)", "smiles": "CCCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc4ccc(cc4)C5SC(=O)NC5=O"}, {"compound_id": 3230749, "pref_name": "N-[N-[N-(N-L-TYROSYL-D-ALANYL)GLYCYL]-L-PHENYLALANYL]-L-LEUCINE", "inchikey": "ZHUJMSMQIPIPTF-JMBSJVKXSA-N", "inchi": "InChI=1/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)", "smiles": "O=C(O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C)CC=2C=CC=CC2)CC(C)C"}, {"compound_id": 3258699, "pref_name": "ENDOSULFAN I", "inchikey": "RDYMFSUJUZBWLH-GDSHQCHSSA-N", "inchi": "InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8?,19?/m1/s1", "smiles": "ClC1=C(Cl)[C@]2(Cl)[C@@H]3COS(=O)OC[C@@H]3C1(Cl)C2(Cl)Cl"}, {"compound_id": 3439100, "pref_name": "3-(2,4-DIMETHOXYPHENY)-4-METHYL-4,5-DIHYDRO-1HPYRAZOLE", "inchikey": "GFUPCMMBLSYXAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2/c1-8-7-13-14-12(8)10-5-4-9(15-2)6-11(10)16-3/h4-6,8,13H,7H2,1-3H3", "smiles": "COc1ccc(C2=NNCC2C)c(OC)c1"}, {"compound_id": 3233983, "pref_name": "1,4-DIAMINO-2-(2-METHOXYETHOXY)ANTHRAQUINONE", "inchikey": "SSIWUKJNWMCECS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O4/c1-22-6-7-23-12-8-11(18)13-14(15(12)19)17(21)10-5-3-2-4-9(10)16(13)20/h2-5,8H,6-7,18-19H2,1H3", "smiles": "COCCOc1cc(N)c2C(=O)c3c(cccc3)C(=O)c2c1N"}, {"compound_id": 3205594, "pref_name": "3-HEPTYLIDENEPENTANE-2,4-DIONE", "inchikey": "IKWSCVCGBUEZJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-4-5-6-7-8-9-12(10(2)13)11(3)14/h9H,4-8H2,1-3H3", "smiles": "CCCCCCC=C(C(=O)C)C(=O)C"}, {"compound_id": 3445918, "pref_name": "PYRIDIN-3-YL(4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHANONE HYDROCHLORIDE", "inchikey": "LQUCKZPLGZWYCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5O.ClH/c20-13(12-3-1-4-15-11-12)18-7-9-19(10-8-18)14-16-5-2-6-17-14;/h1-6,11H,7-10H2;1H", "smiles": "Cl.O=C(N1CCN(CC1)c2ncccn2)c3cccnc3"}, {"compound_id": 3443527, "pref_name": "1,1'-BIPHENYL-2',4'-DIFLUORO-4-HYDROXY-3-CARBOXYLIC ACID", "inchikey": "HAQNXOVRMNXHFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F2O3/c14-8-2-4-9(11(15)6-8)7-1-3-10(13(17)18)12(16)5-7/h1-6,16H,(H,17,18)", "smiles": "OC(=O)c1ccc(cc1O)c2ccc(F)cc2F"}, {"compound_id": 3206140, "pref_name": "CYCLOHEXANECARBOXYLIC ACID, 1,4-DIMETHYL-, METHYL ESTER, TRANS-", "inchikey": "YLQLGTFGVSLQJL-CZMCAQCFSA-N", "inchi": "InChI=1S/C10H18O2/c1-8-4-6-10(2,7-5-8)9(11)12-3/h8H,4-7H2,1-3H3/t8-,10-", "smiles": "C[C@H]1CC[C@@](CC1)(C(=O)OC)C"}, {"compound_id": 3454200, "pref_name": "2-(3-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYMETHOXY)-N-METHYLACETAMIDE", "inchikey": "IHSNFPDBRFRHQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO4/c1-14-8-9-15(2)18(10-14)24-12-16-6-5-7-17(11-16)19(20(22)21-3)25-13-23-4/h5-11,19H,12-13H2,1-4H3,(H,21,22)", "smiles": "CNC(=O)C(OCOC)c1cccc(COc2cc(C)ccc2C)c1"}, {"compound_id": 3222043, "pref_name": "1-[2-METHYL-3-[4-(PHENYLTHIO)PHENYL]PROPYL]-1H-IMIDAZOLIUM CHLORIDE", "inchikey": "HBCVTNKEGVSKIY-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20N2S.ClH/c1-16(14-21-12-11-20-15-21)13-17-7-9-19(10-8-17)22-18-5-3-2-4-6-18;/h2-12,15-16H,13-14H2,1H3;1H", "smiles": "[Cl-].S(C=1C=CC=CC1)C2=CC=C(C=C2)CC(C)C[N+]=3C=CNC3"}, {"compound_id": 3236105, "pref_name": "ESTRA-1,3,5(10)-TRIENE-3,17\u00df-DIOL 17-(CYCLOOCTANEACETATE)", "inchikey": "CZCGBAHDFURTGU-VMBLQBCYSA-N", "inchi": "InChI=1/C28H40O3/c1-28-16-15-23-22-12-10-21(29)18-20(22)9-11-24(23)25(28)13-14-26(28)31-27(30)17-19-7-5-3-2-4-6-8-19/h10,12,18-19,23-26,29H,2-9,11,13-17H2,1H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C)CC5CCCCCCC5"}, {"compound_id": 2320781, "pref_name": "ONO-2333MS", "inchikey": "LDIOUQIXNSSOGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27ClN4O/c1-5-14(6-2)24-21-17-8-7-9-19(17)25-22-20(13(3)26-27(21)22)16-11-10-15(28-4)12-18(16)23/h10-12,14,24H,5-9H2,1-4H3", "smiles": "CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2"}, {"compound_id": 3449570, "pref_name": "2-BROMO-1-ETHOXY-(2',4'-DICHLORO)STYRENE", "inchikey": "LWCWREHYBOWFKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9BrCl2O/c1-2-14-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,2H2,1H3", "smiles": "CCO\\C(=C\\Br)\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3445067, "pref_name": "DICYCLOHEXYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "MTWXRMBEHHMGEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H35ClN2O4S/c1-18-25(29(34)36-22-9-5-3-6-10-22)27(24-17-38-28(33-24)20-13-15-21(31)16-14-20)26(19(2)32-18)30(35)37-23-11-7-4-8-12-23/h13-17,22-23,27,32H,3-12H2,1-2H3", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)OC2CCCCC2)c3csc(n3)c4ccc(Cl)cc4)C(=O)OC5CCCCC5"}, {"compound_id": 3250360, "pref_name": "VENLAFAXINE MET 8 - 309", "inchikey": "IYYLIZBRJKXRMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO4/c1-18(12-19)11-16(13-5-7-15(22-2)8-6-13)17(21)9-3-4-14(20)10-17/h5-8,14,16,19-21H,3-4,9-12H2,1-2H3", "smiles": "OC1(CC(O)CCC1)C(CN(C)CO)c2ccc(OC)cc2"}, {"compound_id": 2125529, "pref_name": "TRIHEXYPHENIDYL HYDROCHLORIDE", "inchikey": "QDWJJTJNXAKQKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO.ClH/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2;1H", "smiles": "Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1"}, {"compound_id": 3224259, "pref_name": "1,1'-(9H-XANTHENE-2,7-DIYL)BIS[2-(DIMETHYLAMINO)ETHANONE] DIHYDROCHLORIDE", "inchikey": "KDTTYYSNCRIKOI-UHFFFAOYSA-N", "inchi": "InChI=1/C21H24N2O3.2ClH/c1-22(2)12-18(24)14-5-7-20-16(9-14)11-17-10-15(6-8-21(17)26-20)19(25)13-23(3)4;;/h5-10H,11-13H2,1-4H3;2*1H", "smiles": "Cl.Cl.O=C(C1=CC=C2OC3=CC=C(C=C3CC2=C1)C(=O)CN(C)C)CN(C)C"}, {"compound_id": 3206674, "pref_name": "BENZODODECINIUM", "inchikey": "CYDRXTMLKJDRQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1", "smiles": "CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1"}, {"compound_id": 3450991, "pref_name": "RAC-2-(CHLOROACETYLAMINO)-3-(2-FURYL)PROPANOIC ACID", "inchikey": "VZSDWEOYCUKPFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO4/c10-5-8(12)11-7(9(13)14)4-6-2-1-3-15-6/h1-3,7H,4-5H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)C(Cc1occc1)NC(=O)CCl"}, {"compound_id": 3259439, "pref_name": "1-TRIAZENE, 1-(4-NITROPHENYL)-3-[4-(PHENYLAZO)PHENYL]-", "inchikey": "SMMIDVLUFMPWFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N6O2/c25-24(26)18-12-10-17(11-13-18)22-23-21-16-8-6-15(7-9-16)20-19-14-4-2-1-3-5-14/h1-13H,(H,21,22)/b20-19+", "smiles": "[O-][N+](=O)c1ccc(NN=Nc2ccc(cc2)N=Nc2ccccc2)cc1"}, {"compound_id": 2127319, "pref_name": "MELPERONE", "inchikey": "DKMFBWQBDIGMHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3", "smiles": "CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1"}, {"compound_id": 3219107, "pref_name": "4'-TRIFLUOROMETHYL-2 , 3 , 4 , 5-TETRACHLOROBIPHENYL", "inchikey": "USDUKEKZMWZZCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5Cl4F3/c14-9-5-8(10(15)12(17)11(9)16)6-1-3-7(4-2-6)13(18,19)20/h1-5H", "smiles": "FC(F)(F)c1ccc(cc1)c2cc(Cl)c(Cl)c(Cl)c2Cl"}, {"compound_id": 3203132, "pref_name": "RPR-106541", "inchikey": "QGBIFMJAQARMNQ-QISPFCDLSA-N", "inchi": "InChI=1S/C24H34F2O4S/c1-5-6-20-29-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,30-20)31-4/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3/t14-,15-,17-,18-,19+,20+,21-,22-,23-,24-/m0/s1", "smiles": "CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@@H](C5=CC(=O)CC[C@]5(C)[C@]4([C@H](C[C@]3(C)[C@@]2(O1)SC)O)F)F"}, {"compound_id": 3251364, "pref_name": "2,3,4,7,9-PENTACHLORODIBENZOFURAN", "inchikey": "FRLMQDUYUJIHCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-6(14)9-5-3-7(15)10(16)11(17)12(5)18-8(9)2-4/h1-3H", "smiles": "ClC1=CC(Cl)=C2C(OC3=C(Cl)C(Cl)=C(Cl)C=C23)=C1;Clc1cc(Cl)c2c(oc3c(Cl)c(Cl)c(Cl)cc23)c1"}, {"compound_id": 3251613, "pref_name": "1,3,3-TRIMETHYL-3-(P-TOLYL)PROPYL ACETATE", "inchikey": "BMHPLNQKERZLCS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O2/c1-11-6-8-14(9-7-11)15(4,5)10-12(2)17-13(3)16/h6-9,12H,10H2,1-5H3", "smiles": "O=C(OC(C)CC(C1=CC=C(C=C1)C)(C)C)C"}, {"compound_id": 3245005, "pref_name": "STRONGHOLD", "inchikey": "RKAFWVUVRIKUSX-YZKJFPFQSA-N", "inchi": "InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-40,45,47H,7-9,12-13,16-18,20-23H2,1-6H3/t24-,26-,28-,31+,32-,33-,34-,35-,36?,37-,38-,39-,40+,42+,43+/m0/s1", "smiles": "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]2[C@@H](C)/C=C/C=C/3CO[C@@H]4C(=N/O)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C/C=C2C)O[C@@]6(CC[C@H](C)[C@H](O6)C7CCCCC7)C5)[C@]34O)C"}, {"compound_id": 3220733, "pref_name": "BENZOIC ACID, 3-[6-[[[1-(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)CYCLOPROPYL]CARBONYL]AMINO]-3-METHYL-2-PYRIDINYL]-, 1,1-DIMETHYLETHYL ESTER", "inchikey": "PNTDZNIYDNNCJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26F2N2O5/c1-16-8-11-22(31-23(16)17-6-5-7-18(14-17)24(33)37-26(2,3)4)32-25(34)27(12-13-27)19-9-10-20-21(15-19)36-28(29,30)35-20/h5-11,14-15H,12-13H2,1-4H3,(H,31,32,34)", "smiles": "Cc1ccc(NC(=O)C2(CC2)c2ccc3OC(F)(F)Oc3c2)nc1-c1cccc(c1)C(=O)OC(C)(C)C"}, {"compound_id": 3249580, "pref_name": "DISODIUM 4-[(4-AMINO-2-HYDROXYPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "ACWRIADXYIZUNS-UHFFFAOYSA-L", "inchi": "InChI=1/C16H13N3O8S2.2Na/c17-9-1-2-12(14(20)5-9)18-19-13-6-10(28(22,23)24)3-8-4-11(29(25,26)27)7-15(21)16(8)13;;/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C2=C(N=NC3=CC=C(N)C=C3O)C=C(C=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 3255681, "pref_name": "ZABICIPRILAT", "inchikey": "HBZJVGFXZTUXNI-XMQLQKOFSA-N", "inchi": "InChI=1S/C21H28N2O5/c1-13(22-17(20(25)26)12-7-14-5-3-2-4-6-14)19(24)23-16-10-8-15(9-11-16)18(23)21(27)28/h2-6,13,15-18,22H,7-12H2,1H3,(H,25,26)(H,27,28)/t13-,15?,16?,17-,18-/m0/s1", "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2C3CCC(CC3)[C@H]2C(O)=O"}, {"compound_id": 3206593, "pref_name": "2,3,5-TRIMETHYLPYRAZINE", "inchikey": "IAEGWXHKWJGQAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3", "smiles": "Cc1cnc(C)c(C)n1"}, {"compound_id": 3192846, "pref_name": "4-(CHLOROMETHYL)-1,3,2-DIOXATHIOLANE 2-OXIDE", "inchikey": "RGDJXHLNJJZNGO-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5ClO3S/c4-1-3-2-6-8(5)7-3/h3H,1-2H2", "smiles": "O=S1OCC(O1)CCl"}, {"compound_id": 3453983, "pref_name": "N'-TERT-BUTYL-N'-(2-CHLOROBENZOYL)-2,6-DIFLUOROBENZOHYDRAZIDE", "inchikey": "RNDUSDUGMOKDRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClF2N2O2/c1-18(2,3)23(17(25)11-7-4-5-8-12(11)19)22-16(24)15-13(20)9-6-10-14(15)21/h4-10H,1-3H3,(H,22,24)", "smiles": "CC(C)(C)N(NC(=O)c1c(F)cccc1F)C(=O)c2ccccc2Cl"}, {"compound_id": 3460463, "pref_name": "9-ETHYL-N-(1H-TETRAZOL-5-YL)-9H-PURIN-6-AMINE", "inchikey": "YTUOTMSPRZWSFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N9/c1-2-17-4-11-5-6(9-3-10-7(5)17)12-8-13-15-16-14-8/h3-4H,2H2,1H3,(H2,9,10,12,13,14,15,16)", "smiles": "CCn1cnc2c(Nc3nnn[nH]3)ncnc12"}, {"compound_id": 3227081, "pref_name": "CEFIVITRIL", "inchikey": "JXHWKLWIYBATLL-GMIKGCRTSA-N", "inchi": "InChI=1S/C15H15N7O4S3/c1-21-15(18-19-20-21)29-6-8-5-28-13-10(12(24)22(13)11(8)14(25)26)17-9(23)7-27-4-2-3-16/h2,4,10,13H,5-7H2,1H3,(H,17,23)(H,25,26)/b4-2-/t10-,13-/m1/s1", "smiles": "Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CS/C=CC#N)SC2)C(=O)O"}, {"compound_id": 3211418, "pref_name": "ERIODICTYOL", "inchikey": "SBHXYTNGIZCORC-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1", "smiles": "C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O"}, {"compound_id": 3236603, "pref_name": "5-BROMODIHYDROFURAN-2(3H)-ONE", "inchikey": "SRXYQTZEGZGPCA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5BrO2/c5-3-1-2-4(6)7-3/h3H,1-2H2", "smiles": "O=C1OC(Br)CC1"}, {"compound_id": 2321369, "pref_name": "TISOPURINE", "inchikey": "PYAOPMWCFSVFOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)", "smiles": "Sc1ncnc2[nH]ncc12"}, {"compound_id": 3229371, "pref_name": "ZILANTEL", "inchikey": "CZPAAISSUBSIDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H38N2O6P2S4/c1-5-31-35(29,32-6-2)27-25(39-21-23-15-11-9-12-16-23)37-19-20-38-26(28-36(30,33-7-3)34-8-4)40-22-24-17-13-10-14-18-24/h9-18H,5-8,19-22H2,1-4H3", "smiles": "CCO[P](=O)(OCC)N=C(SCCSC(SCc1ccccc1)=N[P](=O)(OCC)OCC)SCc2ccccc2"}, {"compound_id": 3450440, "pref_name": "2-((4-FLUOROPHENOXY)METHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "NTRXZJHSUNJASA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10FNO3/c16-10-5-7-11(8-6-10)19-9-14-17-13-4-2-1-3-12(13)15(18)20-14/h1-8H,9H2", "smiles": "Fc1ccc(OCC2=Nc3ccccc3C(=O)O2)cc1"}, {"compound_id": 2127735, "pref_name": "PEMIROLAST", "inchikey": "HIANJWSAHKJQTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)", "smiles": "Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12"}, {"compound_id": 3234794, "pref_name": "5-BENZYL N-[(1,1-DIMETHYLETHOXY)CARBONYL]-L-GLUTAMATE", "inchikey": "AJDUMMXHVCMISJ-ZDUSSCGKSA-M", "inchi": "InChI=1/C17H23NO6/c1-17(2,3)24-16(22)18-13(15(20)21)9-10-14(19)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21)/p-1", "smiles": "O=C(OC(C)(C)C)NC(C(=O)[O-])CCC(=O)OCC=1C=CC=CC1"}, {"compound_id": 3209988, "pref_name": "1-(4-METHYLPHENYL)CYCLOPENTANE-1-CARBONITRILE", "inchikey": "GTHMJIFNCGSBJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-11-4-6-12(7-5-11)13(10-14)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3", "smiles": "Cc1ccc(cc1)C1(CCCC1)C#N"}, {"compound_id": 3439873, "pref_name": "2-[4-(4-CHLOROPHENYL)-3-METHYL-1-PHENYL-1HPYRAZOLO[3,4-D]PYRIMIDIN-6-YL]-HYDRAZINE", "inchikey": "DHMQDTRSXJTDMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN6/c1-11-15-16(12-7-9-13(19)10-8-12)21-18(23-20)22-17(15)25(24-11)14-5-3-2-4-6-14/h2-10H,20H2,1H3,(H,21,22,23)", "smiles": "Cc1nn(c2ccccc2)c3nc(NN)nc(c4ccc(Cl)cc4)c13"}, {"compound_id": 3458166, "pref_name": "3,5-DIAMINO-1-(2'',4''-DINITROPHENYL)-4-(4'-FLUOROPHENYLAZO)PYRAZOLE", "inchikey": "ANRDPNNOJXFHDR-FMQUCBEESA-N", "inchi": "InChI=1S/C15H11FN8O4/c16-8-1-3-9(4-2-8)19-20-13-14(17)21-22(15(13)18)11-6-5-10(23(25)26)7-12(11)24(27)28/h1-7H,18H2,(H2,17,21)/b20-19+", "smiles": "Nc1nn(c(N)c1N=Nc2ccc(F)cc2)c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3448736, "pref_name": "5-CHLORO-2-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "UOBQEJIQVHLQMT-JXMROGBWSA-N", "inchi": "InChI=1S/C10H11ClN4O2/c11-8-1-2-9(13-5-8)6-14-4-3-12-10(14)7-15(16)17/h1-2,5,7,12H,3-4,6H2/b10-7+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccc(Cl)cn2"}, {"compound_id": 3447346, "pref_name": "(12S,20S)-7BETA,19-DIACETOXY-4ALPHA,18:15,16-DIEPOXY-6ALPHA-HTDROXY-NEO-CLERODA-13(16),14-DIENE-20,12-HEMIACETAL", "inchikey": "TXPZWIUAQIFWOD-LGUDBXJCSA-N", "inchi": "InChI=1S/C24H32O9/c1-13-19(32-15(3)26)20(27)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-21,27-28H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,19-,20+,21+,22+,23-,24-/m1/s1", "smiles": "C[C@@H]1[C@@H](OC(=O)C)[C@H](O)[C@@]2(COC(=O)C)[C@H](CCC[C@]23CO3)[C@@]14C[C@H](O[C@@H]4O)c5cocc5"}, {"compound_id": 3247450, "pref_name": "BIS(4-DODECYLPHENYL)IODONIUM HEXAFLUOROANTIMONATE", "inchikey": "UYZZVQJHJQMDMM-UHFFFAOYSA-H", "inchi": "InChI=1S/C36H58I.6FH.Sb/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-29-35(30-26-33)37-36-31-27-34(28-32-36)24-22-20-18-16-14-12-10-8-6-4-2;;;;;;;/h25-32H,3-24H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6", "smiles": "[F-].[F-].[F-].[F-].[F-].[F-].[Sb+5].CCCCCCCCCCCCC1=CC=C([I+]C2=CC=C(CCCCCCCCCCCC)C=C2)C=C1"}, {"compound_id": 3221132, "pref_name": "METHALLATAL", "inchikey": "XMQICEWOKPEQRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2S/c1-4-10(5-6(2)3)7(13)11-9(15)12-8(10)14/h2,4-5H2,1,3H3,(H2,11,12,13,14,15)", "smiles": "CCC1(CC(=C)C)C(=O)NC(=S)NC1=O"}, {"compound_id": 3206664, "pref_name": "TETRAFLUOROANILINE", "inchikey": "BEECAQIHCYTZHC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3F4N/c7-2-1-3(11)5(9)6(10)4(2)8/h1H,11H2", "smiles": "FC=1C=C(N)C(F)=C(F)C1F"}, {"compound_id": 3460985, "pref_name": "ENDO-ATROPINE", "inchikey": "RKUNBYITZUJHSG-VFSICIBPSA-N", "inchi": "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1", "smiles": "CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3"}, {"compound_id": 3215834, "pref_name": "DISODIUM 5-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(4-METHOXYPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "PWASJKRQGCLICA-UHFFFAOYSA-L", "inchi": "InChI=1/C20H14Cl2N6O8S2.2Na/c1-36-11-4-2-10(3-5-11)27-28-16-14(38(33,34)35)7-9-6-12(37(30,31)32)8-13(15(9)17(16)29)23-20-25-18(21)24-19(22)26-20;;/h2-8,29H,1H3,(H,30,31,32)(H,33,34,35)(H,23,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=2C=C(C(N=NC3=CC=C(OC)C=C3)=C(O)C2C(=C1)NC=4N=C(Cl)N=C(Cl)N4)S(=O)(=O)[O-]"}, {"compound_id": 3260419, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-[(2-AMINO-1-NAPHTHALENYL)AZO]-3-PHENYL-", "inchikey": "WHDOBXLBYBWVMQ-BYYHNAKLSA-N", "inchi": "InChI=1S/C25H17N3O2/c26-22-13-11-17-8-4-5-9-20(17)24(22)28-27-19-12-10-18-14-21(16-6-2-1-3-7-16)25(29)30-23(18)15-19/h1-15H,26H2/b28-27+", "smiles": "Nc1c(N=Nc2cc3c(cc2)cc(c(=O)o3)c2ccccc2)c2c(cccc2)cc1"}, {"compound_id": 3257076, "pref_name": "OZOLINONE", "inchikey": "NQFBZYYUAFJYNS-FPLPWBNLSA-N", "inchi": "InChI=1S/C11H16N2O3S/c1-12-8(7-9(14)15)17-11(10(12)16)13-5-3-2-4-6-13/h7,11H,2-6H2,1H3,(H,14,15)/b8-7-", "smiles": "CN1C(=O)C(SC1=CC(O)=O)N2CCCCC2"}, {"compound_id": 3445793, "pref_name": "(4-METHYL-2-THIOXO-3-M-TOLYL-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(P-TOLYL)METHANONE", "inchikey": "QRCIWGNAOBMGML-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2OS/c1-13-7-9-16(10-8-13)18(22)20-12-15(3)21(19(20)23)17-6-4-5-14(2)11-17/h4-12H,1-3H3", "smiles": "CC1=CN(C(=O)c2ccc(C)cc2)C(=S)N1c3cccc(C)c3"}, {"compound_id": 3207009, "pref_name": "3-[[[4-(AMINOMETHYL)PHENYL]METHYL]AMINO]-2-HYDROXYPROPYL 2-METHYL-2-NONYLUNDECANOATE", "inchikey": "CSLBKKVVQPUUAS-UHFFFAOYSA-N", "inchi": 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"smiles": "CCN(CC)C(O)COc1c(Br)c(Br)c(Br)c2CC(C)(C)Oc12"}, {"compound_id": 2319596, "pref_name": "PROPIONIC ACID", "inchikey": "XBDQKXXYIPTUBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)", "smiles": "CCC(=O)O"}, {"compound_id": 3438426, "pref_name": "(Z)-5-((3-(4-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-3-PHENYLTHIAZOLIDINE-2,4-DIONE", "inchikey": "SUBJUVJULGMCLA-KQWNVCNZSA-N", "inchi": "InChI=1S/C26H19N3O3S/c1-32-22-14-12-18(13-15-22)24-19(17-28(27-24)20-8-4-2-5-9-20)16-23-25(30)29(26(31)33-23)21-10-6-3-7-11-21/h2-17H,1H3/b23-16-", "smiles": "COc1ccc(cc1)c2nn(cc2\\C=C\\3/SC(=O)N(C3=O)c4ccccc4)c5ccccc5"}, {"compound_id": 3231885, "pref_name": "BENZENEDIAZONIUM, 2-NITRO-", "inchikey": "AYTSDBGAHOKDHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4H/q+1", "smiles": "[O-][N+](=O)c1c(cccc1)[N+]#N"}, {"compound_id": 3230178, "pref_name": "PENTAERYTHRITOL DIALLYLETHER", "inchikey": "JHSWSKVODYPNDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-3-5-14-9-11(7-12,8-13)10-15-6-4-2/h3-4,12-13H,1-2,5-10H2", "smiles": "C=CCOCC(CO)(CO)COCC=C"}, {"compound_id": 3259156, "pref_name": "WITHANOLIDE A", "inchikey": "DXWHOKCXBGLTMQ-SFQAJKIESA-N", "inchi": "InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1", "smiles": "CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C"}, {"compound_id": 3229876, "pref_name": "2,3-DIHYDRO-6-HYDROXY-1,1,3,3-TETRAMETHYL-1H-INDENE-5-CARBOXYLIC ACID", "inchikey": "QBFSFIALNTWSIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O3/c1-13(2)7-14(3,4)10-6-11(15)8(12(16)17)5-9(10)13/h5-6,15H,7H2,1-4H3,(H,16,17)", "smiles": "O=C(O)C=1C=C2C(=CC1O)C(C)(C)CC2(C)C"}, {"compound_id": 3242672, "pref_name": "5,6-DIHYDROURIDINE", "inchikey": "ZPTBLXKRQACLCR-XVFCMESISA-N", "inchi": "InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CCC(=O)NC2=O"}, {"compound_id": 3441675, "pref_name": "CARBAMIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,UNDECYL ESTER", "inchikey": "VHRBHLFQGRCSAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25N3O3S/c1-2-3-4-5-6-7-8-9-10-11-21-15(20)16-14(19)13-12-22-18-17-13/h12H,2-11H2,1H3,(H,16,19,20)", "smiles": "CCCCCCCCCCCOC(=O)NC(=O)c1csnn1"}, {"compound_id": 3227955, "pref_name": "1,8 - DIOXACYCLO - TETRADECANE - 2,7 - DIONE", "inchikey": "RNQBCZCPNUHWLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O4/c13-11-7-3-4-8-12(14)16-10-6-2-1-5-9-15-11/h1-10H2", "smiles": "O=C1CCCCC(=O)OCCCCCCO1"}, {"compound_id": 3256225, "pref_name": "NAPHTH[2,3-C]ACRIDINE-5,8,14(13H)-TRIONE, 6,6'-[[6-[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)AMINO]-1,3,5-TRIAZINE-2,4-DIYL]DIIMINO]BIS[10-BROMO-", "inchikey": "NIZSTWDWXVSTHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C59H28Br2N8O8/c60-24-16-18-37-33(20-24)50(71)35-22-40(43-45(47(35)62-37)55(76)30-12-5-3-10-28(30)53(43)74)65-58-67-57(64-39-15-7-14-32-42(39)52(73)27-9-2-1-8-26(27)49(32)70)68-59(69-58)66-41-23-36-48(63-38-19-17-25(61)21-34(38)51(36)72)46-44(41)54(75)29-11-4-6-13-31(29)56(46)77/h1-23H,(H,62,71)(H,63,72)(H3,64,65,66,67,68,69)", "smiles": "BrC1=CC=C2NC3=C4C(=O)C5=CC=CC=C5C(=O)C4=C(NC4=NC(NC5=C6C(=O)C7=CC=CC=C7C(=O)C6=C6NC7=CC=C(Br)C=C7C(=O)C6=C5)=NC(NC5=CC=CC6=C5C(=O)C5=CC=CC=C5C6=O)=N4)C=C3C(=O)C2=C1"}, {"compound_id": 3445388, "pref_name": "4-(3-CHLOROPHENYL)-N-(4-METHOXYPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "RYAPKKJVMSVQNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O3/c1-11-16(18(24)22-14-6-8-15(26-2)9-7-14)17(23-19(25)21-11)12-4-3-5-13(20)10-12/h3-10,17H,1-2H3,(H,22,24)(H2,21,23,25)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c3cccc(Cl)c3)cc1"}, {"compound_id": 3229076, "pref_name": "ANNOFOLINE", "inchikey": "KYIYXWHVYGBAKF-YIXJMHAVSA-N", "inchi": "InChI=1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h10-14,18H,2-9H2,1H3/t10-,11-,12-,13-,14-,16-/m1/s1", "smiles": "C[C@@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H](C[C@H]4O)C1=O"}, {"compound_id": 3209345, "pref_name": "1,1'-BIPHENYL, 4-CYCLOHEXYL-", "inchikey": "FDPJCOQMIYJDTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O/c19-18-11-9-15(10-12-18)17-8-4-7-16(13-17)14-5-2-1-3-6-14/h4,7-8,13-15,18-19H,1-3,5-6,9-12H2", "smiles": "OC1CCC(CC1)c1cccc(c1)C1CCCCC1"}, {"compound_id": 3428874, "pref_name": "5-(4-METHANESULFONYL-PHENYL)-6-(3-METHOXY-PHENYL)-THIAZOLO[3,2-B][1,2,4]TRIAZOLE ", "inchikey": "FGBHTDXMLNCJCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O3S2/c1-24-14-5-3-4-13(10-14)16-17(25-18-19-11-20-21(16)18)12-6-8-15(9-7-12)26(2,22)23/h3-11H,1-2H3", "smiles": "COc1cccc(c1)c2c(sc3ncnn23)c4ccc(cc4)S(=O)(=O)C"}, {"compound_id": 3218503, "pref_name": "BUTYL 5-OXO-L-PROLINATE", "inchikey": "QBBAJUQOYIURHA-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H15NO3/c1-2-3-6-13-9(12)7-4-5-8(11)10-7/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1", "smiles": "CCCCOC(=O)[C@@H]1CCC(=O)N1"}, {"compound_id": 3216881, "pref_name": "N-TERT-BUTYL-2-ISOPROPYLCYCLOHEPTANECARBOXAMIDE", "inchikey": "XUHIEWKUIPNAQF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H29NO/c1-11(2)12-9-7-6-8-10-13(12)14(17)16-15(3,4)5/h11-13H,6-10H2,1-5H3,(H,16,17)", "smiles": "O=C(NC(C)(C)C)C1CCCCCC1C(C)C"}, {"compound_id": 3233474, "pref_name": "TP_5340", "inchikey": "XSWHYGIUTGKKDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O2/c1-14-11-9-7-5-3-2-4-6-8-10-12-15(16)17-13-14/h7,9,14H,2-6,8,10-13H2,1H3", "smiles": "CC1COC(=O)CCCCCCCCC=CC1"}, {"compound_id": 3428853, "pref_name": "2-(4-((3-BUTYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "BMEBBGQUNYZRDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N5O3/c1-2-3-8-23-29-30-24(19-13-15-27-16-14-19)31(23)17-18-9-11-20(12-10-18)28-25(32)21-6-4-5-7-22(21)26(33)34/h4-7,9-16H,2-3,8,17H2,1H3,(H,28,32)(H,33,34)", "smiles": "CCCCc1nnc(c2ccncc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3214470, "pref_name": "2-PROPYLSULFANYL-1H-PYRIMIDINE-4,6-DION", "inchikey": "YGZSWBAYXOXPKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2S/c1-2-3-12-7-8-5(10)4-6(11)9-7/h2-4H2,1H3,(H,8,9,10,11)", "smiles": "CCCSC1=NC(=O)CC(=O)N1"}, {"compound_id": 2321411, "pref_name": "MAFENIDE", "inchikey": "TYMRLRRVMHJFTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)", "smiles": "NCc1ccc(S(N)(=O)=O)cc1"}, {"compound_id": 3448266, "pref_name": "(3AS,5R,6AS,8R,9AS,9BS)-5,8,9A-TRIHYDROXY-3,6,9-TRIMETHYLENEDECAHYDROAZULENO[4,5-B]FURAN-2(9BH)-ONE", "inchikey": "WNNPQKVTGHKQQM-JSXSYOHWSA-N", "inchi": "InChI=1S/C15H18O5/c1-6-9-4-11(16)7(2)10-5-12(17)8(3)15(10,19)13(9)20-14(6)18/h9-13,16-17,19H,1-5H2/t9-,10-,11+,12+,13-,15+/m0/s1", "smiles": "O[C@@H]1C[C@@H]2[C@H](OC(=O)C2=C)[C@]3(O)[C@@H](C[C@@H](O)C3=C)C1=C"}, {"compound_id": 3218226, "pref_name": 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"pref_name": "(Z,Z)-1,1,3,3-TETRAMETHYL-1,3-BIS[(1-OXOOCTADEC-9-ENYL)OXY]DISTANNOXANE", "inchikey": "PSPGDGGOJDGOST-MNHRHIJMSA-L", "inchi": "InChI=1/2C18H34O2.4CH3.O.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);4*1H3;;;/q;;;;;;;2*+1/p-2/rC40H78O5Sn2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)43-46(3,4)45-47(5,6)44-40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24H,7-20,25-38H2,1-6H3", "smiles": "O=C(O[Sn](O[Sn](OC(=O)CCCCCCCC=CCCCCCCCC)(C)C)(C)C)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3230714, "pref_name": "DULCOSIDE A", "inchikey": "CANAPGLEBDTCAF-NTIPNFSCSA-N", "inchi": "InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@]34CC[C@H]5[C@@]6(CCC[C@@]([C@H]6CC[C@]5(C3)CC4=C)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)CO)O)O)O)O)O"}, {"compound_id": 3449079, "pref_name": "REL-(1R,6R)-3-(4-CHLORO-2-NITROBENZOYL)BICYCLO[4.1.0]HEPTANE-2,4-DIONE", "inchikey": "MKTDFJCGANZGFP-CNSBWROCSA-N", "inchi": "InChI=1S/C14H10ClNO5/c15-7-1-2-8(10(5-7)16(20)21)13(18)12-11(17)4-6-3-9(6)14(12)19/h1-2,5-6,9,12H,3-4H2/t6-,9-,12?/m1/s1", "smiles": "[O-][N+](=O)c1cc(Cl)ccc1C(=O)C2C(=O)C[C@H]3C[C@H]3C2=O"}, {"compound_id": 3450690, "pref_name": "N'-BENZYLIDENE-1-(4-CHLOROPHENYL)-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "QDSGUJWSIJXGPH-DICXZTSXSA-N", "inchi": "InChI=1S/C25H17ClN4O/c26-18-12-10-17(11-13-18)23-24-20(19-8-4-5-9-21(19)28-24)14-22(29-23)25(31)30-27-15-16-6-2-1-3-7-16/h1-15,28H,(H,30,31)/b27-15-", "smiles": "Clc1ccc(cc1)c2nc(cc3c4ccccc4[nH]c23)C(=O)N\\N=C/c5ccccc5"}, {"compound_id": 3208737, "pref_name": "O-ETHYL S-(2-FURYLMETHYL)THIOCARBONATE", "inchikey": "RPDATXKSJBDCAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3S/c1-2-10-8(9)12-6-7-4-3-5-11-7/h3-5H,2,6H2,1H3", "smiles": "O=C(SCc1ccco1)OCC"}, {"compound_id": 3438959, "pref_name": "ETHYL 2-[3-(2-CHLOROPYRIDIN-3-YL)AMINO-6-OXO-1,6-DIHYDROPYRIDAZIN-1-YL]ACETATE", "inchikey": "XNLUUZLUZAJELX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN4O3/c1-2-21-12(20)8-18-11(19)6-5-10(17-18)16-9-4-3-7-15-13(9)14/h3-7H,2,8H2,1H3,(H,16,17)", "smiles": "CCOC(=O)CN1N=C(Nc2cccnc2Cl)C=CC1=O"}, {"compound_id": 3251194, "pref_name": "HAWKINSIN", "inchikey": "SPXVLTDISXZSFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17)", "smiles": "NC(CSC1CC(O)C=CC1(O)CC(O)=O)C(O)=O"}, {"compound_id": 3239595, "pref_name": "2-(DIPHENYLACETYL)-1H-INDENE-1,3(2H)-DIONE 1-HYDRAZONE", "inchikey": "QBGMRRUHCFHZLC-UHFFFAOYSA-N", "inchi": "InChI=1/C23H18N2O2/c24-25-21-17-13-7-8-14-18(17)22(26)20(21)23(27)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H,24H2", "smiles": "O=C1C=2C=CC=CC2C(=NN)C1C(=O)C(C=3C=CC=CC3)C=4C=CC=CC4"}, {"compound_id": 3234940, "pref_name": "CYCLOHEXANE-1,4-DICARBONITRILE", "inchikey": "MGWYSXZGBRHJNE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-4H2", "smiles": "N#CC1CCC(C#N)CC1"}, {"compound_id": 3200242, "pref_name": "1-ETHYL-1-METHYLMORPHOLINIUM", "inchikey": "NWORVTSPNLVHSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16NO/c1-3-8(2)4-6-9-7-5-8/h3-7H2,1-2H3/q+1", "smiles": "CC[N+]1(C)CCOCC1"}, {"compound_id": 3428458, "pref_name": "(E)-4-((2-BUTYL-5-((1-BUTYL-2,5-DIOXO-3-(THIOPHEN-2-YLMETHYL)IMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOIC ACID ", "inchikey": "GZLUZVHIHGZGIG-LFVJCYFKSA-N", "inchi": "InChI=1S/C28H32N4O4S/c1-3-5-9-25-29-17-22(31(25)18-20-10-12-21(13-11-20)27(34)35)16-24-26(33)30(14-6-4-2)28(36)32(24)19-23-8-7-15-37-23/h7-8,10-13,15-17H,3-6,9,14,18-19H2,1-2H3,(H,34,35)/b24-16+", "smiles": "CCCCN1C(=O)N(Cc2cccs2)\\C(=C\\c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)O)\\C1=O"}, {"compound_id": 3244774, "pref_name": "PHENOL, 2-(2-METHYL-2-PROPENYL)-6-NITRO-", "inchikey": "MBISKJZSPFHJSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-7(2)6-8-4-3-5-9(10(8)12)11(13)14/h3-5,12H,1,6H2,2H3", "smiles": "CC(=C)Cc1c(O)c(ccc1)[N+](=O)[O-]"}, {"compound_id": 3244225, "pref_name": "4-METHOXY-2,5-DIMETHYLFURAN-3(2H)-ONE", "inchikey": "SIMKGHMLPVDSJE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3", "smiles": "O=C1C(OC)=C(OC1C)C"}, {"compound_id": 3203849, "pref_name": "4-CYCLODECEN-1-ONE", "inchikey": "CTKZAJHVNKRDOI-RQOWECAXSA-N", "inchi": "InChI=1/C10H16O/c11-10-8-6-4-2-1-3-5-7-9-10/h2,4H,1,3,5-9H2", "smiles": "O=C1CCC=CCCCCC1"}, {"compound_id": 2318578, "pref_name": "PIMASERTIB HYDROCHLORIDE", "inchikey": "HIEXZUXKTABHCP-PPHPATTJSA-N", "inchi": "InChI=1S/C15H15FIN3O3.ClH/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21;/h1-5,7,10,20-22H,6,8H2,(H,19,23);1H/t10-;/m0./s1", "smiles": "Cl.O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F"}, {"compound_id": 3442449, "pref_name": "ETHYL 7-(METHYLTHIO)-4-OXO-3-(3-(TRIFLUOROMETHYL)PHENYL)-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "FVECDNYPLRKUJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F3N5O3S/c1-3-26-13(24)10-11-19-21-22(14(25)23(11)20-12(10)27-2)9-6-4-5-8(7-9)15(16,17)18/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(SC)nn2C(=O)N(N=Nc12)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3261708, "pref_name": "(2-CHLOROBENZYLIDENE)PROPANEDINITRILE", "inchikey": "JJNZXLAFIPKXIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H", "smiles": "Clc1c(C=C(C#N)C#N)cccc1"}, {"compound_id": 3257353, "pref_name": "CARBAMYLCHOLINE", "inchikey": "VPJXQGSRWJZDOB-UHFFFAOYSA-O", "inchi": "InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1", "smiles": "C[N+](C)(C)CCOC(N)=O"}, {"compound_id": 3227067, "pref_name": "NEUROSPORENE", "inchikey": "ATCICVFRSJQYDV-XILUKMICSA-N", "inchi": "InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+", "smiles": "CC(C)=CCCC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/CCC=C(C)C"}, {"compound_id": 3211776, "pref_name": "1-O-METHYLGLYCEROL", "inchikey": "PSJBSUHYCGQTHZ-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H10O3/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3/t4-/m1/s1", "smiles": "COCC(O)CO"}, {"compound_id": 3452114, "pref_name": "4-[4-(TRIFLUOROMETHYL)PHENOXY]PHENYL 1-BENZYL-3-(4-METHYLPHENYL)-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "DBXLEPAKLKKRFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H23F3N2O3/c1-21-7-9-23(10-8-21)28-19-29(36(35-28)20-22-5-3-2-4-6-22)30(37)39-27-17-15-26(16-18-27)38-25-13-11-24(12-14-25)31(32,33)34/h2-19H,20H2,1H3", "smiles": "Cc1ccc(cc1)c2cc(C(=O)Oc3ccc(Oc4ccc(cc4)C(F)(F)F)cc3)n(Cc5ccccc5)n2"}, {"compound_id": 3458693, "pref_name": "2-MERCAPTO-6-NITRO-3-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "JFPWZSZSYQECON-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9N3O3S/c18-13-11-8-10(17(19)20)6-7-12(11)15-14(21)16(13)9-4-2-1-3-5-9/h1-8H,(H,15,21)", "smiles": "[O-][N+](=O)c1ccc2N=C(S)N(C(=O)c2c1)c3ccccc3"}, {"compound_id": 3435057, "pref_name": "2-HYDROXY-N-P-TOLYLCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "FYAOKBHAWDUUPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO3S/c1-10-6-8-11(9-7-10)14-18(16,17)13-5-3-2-4-12(13)15/h6-9,12-15H,2-5H2,1H3", "smiles": "Cc1ccc(NS(=O)(=O)C2CCCCC2O)cc1"}, {"compound_id": 3198437, "pref_name": "1,2,3,4,5,6,7,8-OCTAHYDRO-2,8,8-TRIMETHYLNAPHTHALENE-2-METHANOL", "inchikey": "CQGAXKIQOCMVDN-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C22H27NO4/c1-5-23(6-2)14-15-8-7-9-17(10-15)27-21-12-16-11-19(25-3)20(26-4)13-18(16)22(21)24/h7-11,13,21H,5-6,12,14H2,1-4H3", "smiles": "CCN(CC)Cc1cccc(OC2Cc3cc(OC)c(OC)cc3C2=O)c1"}, {"compound_id": 3230812, "pref_name": "SODIUM 2-[3-(4-CHLORO-2-METHYLPHENYL)-1-METHYLTRIAZEN-2-YL]ETHANESULPHONATE", "inchikey": "DZSQODJYDLSEOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClN3O3S/c1-8-7-9(11)3-4-10(8)12-13-14(2)5-6-18(15,16)17/h3-4,7H,5-6H2,1-2H3,(H,15,16,17)", "smiles": "[Na+].CN(CC[S]([O-])(=O)=O)N=Nc1ccc(Cl)cc1C"}, {"compound_id": 3207581, "pref_name": "(1R*,2S*,5Z*,9E)-5,9-CYCLODODECADIENE-1,2-DIOL", "inchikey": "BHYILZSOXKSYCF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h3-6,11-14H,1-2,7-10H2", "smiles": "OC1CCC=CCCC=CCCC1O"}, {"compound_id": 3193734, "pref_name": "2-(2-ETHOXYETHOXY)ETHYL PROP-2-ENOATE", "inchikey": "FTALTLPZDVFJSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-3-9(10)13-8-7-12-6-5-11-4-2/h3H,1,4-8H2,2H3", "smiles": "CCOCCOCCOC(=O)C=C"}, {"compound_id": 3241741, "pref_name": "HYDROCORTISONE 21-(SODIUM SULPHATE)", "inchikey": "DJKQHUMDQFOLHE-UHFFFAOYSA-M", "inchi": "InChI=1/C21H30O8S.Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28);/q;+1/p-1/rC21H29NaO8S/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-29-31(27,28)30-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,24,26H,3-8,10-11H2,1-2H3", "smiles": "CC12CCC(=O)C=C1CCC3C4CCC(O)(C(=O)COS(=O)(=O)O[Na])C4(C)CC(O)C23"}, {"compound_id": 2127676, "pref_name": "PAFURAMIDINE MALEATE", "inchikey": "SWMNGXODFOCPKQ-BTJKTKAUSA-N", "inchi": "InChI=1S/C20H20N4O3.C4H4O4/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2;5-3(6)1-2-4(7)8/h3-12H,1-2H3,(H2,21,23)(H2,22,24);1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CONC(=N)c1ccc(-c2ccc(-c3ccc(C(=N)NOC)cc3)o2)cc1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3231308, "pref_name": "1-(1-OXO-11-(1-PYRROLIDINYL)UNDECYL)PYRROLIDINE", "inchikey": "OSBBKIWWPCSOKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36N2O/c22-19(21-17-11-12-18-21)13-7-5-3-1-2-4-6-8-14-20-15-9-10-16-20/h1-18H2", "smiles": "O=C(CCCCCCCCCCN1CCCC1)N1CCCC1"}, {"compound_id": 3227124, "pref_name": "N-(2-((2-((2-AMINOETHYL)AMINO)ETHYL)AMINO)ETHYL)STEARAMIDE", "inchikey": "CFAQSLLBQNAXNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H52N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)28-23-22-27-21-20-26-19-18-25/h26-27H,2-23,25H2,1H3,(H,28,29)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCN"}, {"compound_id": 2123175, "pref_name": "BEPRIDIL HYDROCHLORIDE", "inchikey": "UEECHQPWQHYEDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34N2O.ClH.H2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H;1H2", "smiles": "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl.O"}, {"compound_id": 3453685, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-1-PHENYLETHYL OXIME", "inchikey": "IINQEMKRGANVSL-OJMJSWISSA-N", "inchi": "InChI=1S/C21H22N4O2/c1-16(17-9-5-4-6-10-17)27-23-15-18-11-7-8-12-19(18)20(24-26-3)21-22-13-14-25(21)2/h4-16H,1-3H3/b23-15+,24-20+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OC(C)c2ccccc2)\\c3nccn3C"}, {"compound_id": 3208040, "pref_name": "BEMARINONE", "inchikey": "DFSWDEZKTHQJQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O3/c1-6-9-7(13-11(14)12-6)4-5-8(15-2)10(9)16-3/h4-5,9H,1-3H3", "smiles": "COC1=C(OC)C2=C(C)NC(=O)N=C2C=C1"}, {"compound_id": 3228261, "pref_name": "4-PHENOXYBUTYRYL CHLORIDE", "inchikey": "SYLRFDTUTMLVNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO2/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2", "smiles": "ClC(=O)CCCOc1ccccc1"}, {"compound_id": 3202838, "pref_name": "DIMETHYL-3,6-BENZO-2(3H)-FURANONE", "inchikey": "JSJKAEKKWQOCEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h3-5,7H,1-2H3", "smiles": "CC1C2=C(C=C(C=C2)C)OC1=O"}, {"compound_id": 3444689, "pref_name": "4-(4-ETHOXYCARBONYLOXY-2-BUTYNYLTHIO)-3-METHYLTHIOQUINOLINE", "inchikey": "BZWZAOCMUHGGAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO3S2/c1-3-20-17(19)21-10-6-7-11-23-16-13-8-4-5-9-14(13)18-12-15(16)22-2/h4-5,8-9,12H,3,10-11H2,1-2H3", "smiles": "CCOC(=O)OCC#CCSc1c(SC)cnc2ccccc12"}, {"compound_id": 3238275, "pref_name": "2,4,6-TRIS(ALPHA-METHYLETHYL)-M-CRESOL", "inchikey": "ZGJKGUZCSAJNLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-9(2)13-8-14(10(3)4)16(17)15(11(5)6)12(13)7/h8-11,17H,1-7H3", "smiles": "CC(C)c1cc(C(C)C)c(O)c(C(C)C)c1C"}, {"compound_id": 3238414, "pref_name": "2-BUTOXYETHYL (\u00b1)-2-(4-CHLORO-2-METHYLPHENOXY)PROPIONATE", "inchikey": "GWFGUAFFJVHZKY-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H23ClO4/c1-4-5-8-19-9-10-20-16(18)13(3)21-15-7-6-14(17)11-12(15)2/h6-7,11,13H,4-5,8-10H2,1-3H3/t13-/m0/s1", "smiles": "CCCCOCCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C"}, {"compound_id": 3244902, "pref_name": "2-HEXYL-2,4-DIMETHYL-1,3-DIOXOLANE", "inchikey": "JUESEMDRRNKFPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-4-5-6-7-8-11(3)12-9-10(2)13-11/h10H,4-9H2,1-3H3", "smiles": "O1CC(OC1(C)CCCCCC)C"}, {"compound_id": 3456964, "pref_name": "N-(4-(2-CHLORO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-4-FLUOROPHENOXY)PHENYL)ETHANESULFONAMIDE", "inchikey": "RALWJHPBAWLYIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClF3N4O4S/c1-3-31(28,29)24-11-4-6-12(7-5-11)30-16-9-15(14(20)8-13(16)19)26-18(27)25(17(21)22)10(2)23-26/h4-9,17,24H,3H2,1-2H3", "smiles": "CCS(=O)(=O)Nc1ccc(Oc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2Cl)cc1"}, {"compound_id": 2319632, "pref_name": "MIBEFRADIL DIHYDROCHLORIDE", "inchikey": "MTJLQTFHJIHXIX-GDUXWEAWSA-N", "inchi": "InChI=1S/C29H38FN3O3.2ClH/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26;;/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32);2*1H/t28-,29-;;/m0../s1", "smiles": "COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl"}, {"compound_id": 3460597, "pref_name": "(S)-2-(1,3-DIHYDROISOINDOL-2-YL)-3-(1H-INDOL-3-YL)PROPANOIC ACID", "inchikey": "IGDIEWAENXKBGB-SFHVURJKSA-N", "inchi": "InChI=1S/C19H18N2O2/c22-19(23)18(21-11-13-5-1-2-6-14(13)12-21)9-15-10-20-17-8-4-3-7-16(15)17/h1-8,10,18,20H,9,11-12H2,(H,22,23)/t18-/m0/s1", "smiles": "OC(=O)[C@H](Cc1c[nH]c2ccccc12)N3Cc4ccccc4C3"}, {"compound_id": 3445560, "pref_name": "3,4-DIHYDROXY-N-PHENETHYLBENZOTHIOAMIDE", "inchikey": "CMKDTZYQGSEGRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2S/c17-13-7-6-12(10-14(13)18)15(19)16-9-8-11-4-2-1-3-5-11/h1-7,10,17-18H,8-9H2,(H,16,19)", "smiles": "Oc1ccc(cc1O)C(=S)NCCc2ccccc2"}, {"compound_id": 3253181, "pref_name": "ADENOSINE 3',5'-BISPHOSPHATE", "inchikey": "WHTCPDAXWFLDIH-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O"}, {"compound_id": 3253053, "pref_name": "3-METHYL-4-(2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL)BUTYRALDEHYDE", "inchikey": "UHIQPLDNAUEIMT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-11(7-9-15)10-13-12(2)6-5-8-14(13,3)4/h6,9,11,13H,5,7-8,10H2,1-4H3", "smiles": "O=CCC(C)CC1C(=CCCC1(C)C)C"}, {"compound_id": 3202379, "pref_name": "FARNESYL PYROPHOSPHATE", "inchikey": "VWFJDQUYCIWHTN-YFVJMOTDSA-N", "inchi": "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+", "smiles": "CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C"}, {"compound_id": 3237630, "pref_name": "1H-PYRROLE-2,5-DIONE, 1-[4-(PHENYLAZO)PHENYL]-", "inchikey": "DVNPYLMPVFDKGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3O2/c20-15-10-11-16(21)19(15)14-8-6-13(7-9-14)18-17-12-4-2-1-3-5-12/h1-11H/b18-17+", "smiles": "O=C1C=CC(=O)N1c1ccc(cc1)N=Nc1ccccc1"}, {"compound_id": 3215008, "pref_name": "1-ETHENYLAZEPAN-2-ONE", "inchikey": "JWYVGKFDLWWQJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2", "smiles": "C=CN1CCCCCC1=O"}, {"compound_id": 3260042, "pref_name": "6-O-MONOACETYLMORPHINE", "inchikey": "JJGYGPZNTOPXGV-SSTWWWIQSA-N", "inchi": "InChI String: InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1", "smiles": "CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3C)O"}, {"compound_id": 3257317, "pref_name": "2,2,4,4-TETRAMETHYLCYCLOBUTANE-1,3-DIONE DIOXIME", "inchikey": "HVHSYOQZXWLFGF-FFVZZNFRSA-N", "inchi": "InChI=1/C8H14N2O2/c1-7(2)5(9-11)8(3,4)6(7)10-12/h11-12H,1-4H3", "smiles": "ON=C1C(C(=NO)C1(C)C)(C)C"}, {"compound_id": 3457994, "pref_name": "3-NITRO-2'-HYDROXY-4',6'-DIISOPRENYLOXYCHALCONE", "inchikey": "GALWCIVUTYJAJG-CMDGGOBGSA-N", "inchi": "InChI=1S/C24H25NO6/c1-16(2)10-11-30-23-14-20(31-15-17(3)4)13-22(27)24(23)21(26)9-8-18-6-5-7-19(12-18)25(28)29/h5-10,12-15,27H,11H2,1-4H3/b9-8+", "smiles": "CC(=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)\\C=C\\c2cccc(c2)[N+](=O)[O-])C"}, {"compound_id": 3432247, "pref_name": "(E)-3-(BENZO[D][1,3]DIOXOL-6-YL)-1-(FURAN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "HBXJOSUNFKXJOK-HWKANZROSA-N", "inchi": "InChI=1S/C14H10O4/c15-11(12-2-1-7-16-12)5-3-10-4-6-13-14(8-10)18-9-17-13/h1-8H,9H2/b5-3+", "smiles": "O=C(\\C=C\\c1ccc2OCOc2c1)c3occc3"}, {"compound_id": 3224624, "pref_name": "ETHANOL, 2-[METHYL(PHENYLMETHYL)AMINO]-", "inchikey": "WOUANPHGFPAJCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-11(7-8-12)9-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3", "smiles": "C[NH+](CCO)Cc1ccccc1"}, {"compound_id": 3442794, "pref_name": "4,5,6-TRIBROMO-7-O-[3-(TERT-BUTHYLAMINO)-2-HYDROXYPROPYL]-2,3-DIHYDRO-2,2-DIMETHYLBENZOFURAN", "inchikey": "KAVKRUBPQQELPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22Br3NO3/c1-15(2,3)20-9(21)7-22-14-12(19)11(18)10(17)8-6-16(4,5)23-13(8)14/h9,20-21H,6-7H2,1-5H3", "smiles": "CC(C)(C)NC(O)COc1c(Br)c(Br)c(Br)c2CC(C)(C)Oc12"}, {"compound_id": 3434608, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-NITRO-2-(2-NITROBENZYLIDENE)HYDRAZINECARBOXIMIDAMIDE", "inchikey": "BXILQSBJZBIXIQ-QGMBQPNBSA-N", "inchi": "InChI=1S/C14H12ClN7O4/c15-13-6-5-10(7-17-13)9-20(14(16)19-22(25)26)18-8-11-3-1-2-4-12(11)21(23)24/h1-8H,9H2,(H2,16,19)/b18-8+", "smiles": "N\\C(=N/[N+](=O)[O-])\\N(Cc1ccc(Cl)nc1)\\N=C\\c2ccccc2[N+](=O)[O-]"}, {"compound_id": 3426715, "pref_name": "ARACHIDONIC ACID", "inchikey": "YZXBAPSDXZZRGB-DOFZRALJSA-N", "inchi": "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-", "smiles": "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O"}, {"compound_id": 3457343, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-2-(TRIFLUOROMETHYL)BENZAMIDE", "inchikey": "PFDRDDYJDRULDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23F4N3O4/c25-15-5-7-17(8-6-15)35-14-13-31-21(33)23(30-22(31)34)11-9-16(10-12-23)29-20(32)18-3-1-2-4-19(18)24(26,27)28/h1-8,16H,9-14H2,(H,29,32)(H,30,34)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NC(=O)c4ccccc4C(F)(F)F)C2=O)cc1"}, {"compound_id": 2123560, "pref_name": "CYCLOSERINE", "inchikey": "DYDCUQKUCUHJBH-UWTATZPHSA-N", "inchi": "InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1", "smiles": "N[C@@H]1CONC1=O"}, {"compound_id": 3195007, "pref_name": "2-PENTYLCYCLOPENTANECARBALDEHYDE", "inchikey": "MHKAJZIRAYWAOI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-2-3-4-6-10-7-5-8-11(10)9-12/h9-11H,2-8H2,1H3", "smiles": "O=CC1CCCC1CCCCC"}, {"compound_id": 3256052, "pref_name": "DODECANAMIDE, N-[2-[(2-HYDROXYETHYL)AMINO]ETHYL]-", "inchikey": "JSCRBGDMRPOYAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-16(20)18-13-12-17-14-15-19/h17,19H,2-15H2,1H3,(H,18,20)", "smiles": "CCCCCCCCCCCC(=O)NCCNCCO"}, {"compound_id": 3438283, "pref_name": "9-METHOXYPYRIMIDO[4,5-B]QUINOLIN-2,4(1H,3H)-DIONE", "inchikey": "DBDWSDKWBWTJFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O3/c1-18-8-4-2-3-6-5-7-10(13-9(6)8)14-12(17)15-11(7)16/h2-5H,1H3,(H2,13,14,15,16,17)", "smiles": "COc1cccc2cc3C(=O)NC(=O)Nc3nc12"}, {"compound_id": 3219623, "pref_name": "BENZENETHIOL, 2,5-DICHLORO-", "inchikey": "QIULLHZMZMGGFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H", "smiles": "Sc1c(Cl)ccc(Cl)c1"}, {"compound_id": 3436151, "pref_name": "3-(7-METHYL-1,3-BENZOTHIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "BTTHOVURYNQDFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15N3OS/c1-14-8-7-13-18-19(14)27-22(24-18)25-20(15-9-3-2-4-10-15)23-17-12-6-5-11-16(17)21(25)26/h2-13H,1H3", "smiles": "Cc1cccc2nc(sc12)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3441822, "pref_name": "4-BROMO-5-(1-(CYCLOPROPYLMETHYL)-1H-INDOL-3-YL)OXAZOLE", "inchikey": "INDFRNNMAAUXPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13BrN2O/c16-15-14(19-9-17-15)12-8-18(7-10-5-6-10)13-4-2-1-3-11(12)13/h1-4,8-10H,5-7H2", "smiles": "Brc1ncoc1c2cn(CC3CC3)c4ccccc24"}, {"compound_id": 3440479, "pref_name": "4-NITRO-(3'-NITRO)CINNAMANILIDE", "inchikey": "BMDNOIHVFOBSAS-RUDMXATFSA-N", "inchi": "InChI=1S/C15H11N3O5/c19-15(16-12-5-7-13(8-6-12)17(20)21)9-4-11-2-1-3-14(10-11)18(22)23/h1-10H,(H,16,19)/b9-4+", "smiles": "[O-][N+](=O)c1ccc(NC(=O)\\C=C\\c2cccc(c2)[N+](=O)[O-])cc1"}, {"compound_id": 3448210, "pref_name": "N-SEC-BUTYL-2,2-DICHLORO-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "VHFVJAUCSILQLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19Cl2NO/c1-5-7(3)14-9(15)10(6-2)8(4)11(10,12)13/h7-8H,5-6H2,1-4H3,(H,14,15)", "smiles": "CCC(C)NC(=O)C1(CC)C(C)C1(Cl)Cl"}, {"compound_id": 3208575, "pref_name": "2,6-DICHLOROBENZALDEHYDE", "inchikey": "DMIYKWPEFRFTPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O/c8-6-2-1-3-7(9)5(6)4-10/h1-4H", "smiles": "Clc1cccc(Cl)c1C=O"}, {"compound_id": 3242138, "pref_name": "(2-((2-AMINO-4-NITROPHENYL)THIO)-5-NITROPHENYL) PHENYL KETONE", "inchikey": "GQJMBYHJULRYJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13N3O5S/c20-16-11-14(22(26)27)7-9-18(16)28-17-8-6-13(21(24)25)10-15(17)19(23)12-4-2-1-3-5-12/h1-11H,20H2", "smiles": "Nc1c(Sc2c(cc(cc2)[N+](=O)[O-])C(=O)c2ccccc2)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3193081, "pref_name": "2-(CYCLOHEXEN-1-YL)GLYCINE", "inchikey": "AVTKZPFBQWAWKT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h4,7H,1-3,5,9H2,(H,10,11)", "smiles": "O=C(O)C(N)C1=CCCCC1"}, {"compound_id": 3226852, "pref_name": "OXYCHLORDAN", "inchikey": "VWGNQYSIWFHEQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H", "smiles": "ClC1C2C(C3OC13Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl;ClC1C2C(C3OC13Cl)C4(Cl)C(=C(Cl)C2(Cl)C4(Cl)Cl)Cl"}, {"compound_id": 3196510, "pref_name": "1-TETRADECANOL, 2-DECYL-", "inchikey": "CAYHVMBQBLYQMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25)21-19-17-15-12-10-8-6-4-2/h24-25H,3-23H2,1-2H3", "smiles": "CCCCCCCCCCCCC(CO)CCCCCCCCCC"}, {"compound_id": 3456327, "pref_name": "(E/Z)-(4,5-DIHYDROISOXAZOL-3-YL)(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "FFGZDIZABIWTSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O3/c1-14-8-9-15(2)19(12-14)24-13-16-6-4-5-7-17(16)20(22-23-3)18-10-11-25-21-18/h4-9,12H,10-11,13H2,1-3H3", "smiles": "CO\\N=C(\\C1=NOCC1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3240706, "pref_name": "7-ACETAMIDO-4-HYDROXY-3-[[6-SULPHO-8-[[2-(SULPHOOXY)ETHYL]SULPHONYL]-2-NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "OMPCKRFCEXYWEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H21N3O14S4/c1-13(28)25-16-4-5-19-15(8-16)10-22(44(35,36)37)23(24(19)29)27-26-17-3-2-14-9-18(43(32,33)34)12-21(20(14)11-17)42(30,31)7-6-41-45(38,39)40/h2-5,8-12,29H,6-7H2,1H3,(H,25,28)(H,32,33,34)(H,35,36,37)(H,38,39,40)", "smiles": "O=C(NC=1C=CC2=C(O)C(N=NC3=CC=C4C=C(C=C(C4=C3)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)=C(C=C2C1)S(=O)(=O)O)C"}, {"compound_id": 2124796, "pref_name": "NORETHINDRONE ACETATE", "inchikey": "IMONTRJLAWHYGT-ZCPXKWAGSA-N", "inchi": "InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1", "smiles": "C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C"}, {"compound_id": 3220113, "pref_name": "N-ETHYL-1-PHENYLPROPAN-2-AMINE", "inchikey": "YAGBSNMZQKEFCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3", "smiles": "CCNC(C)Cc1ccccc1"}, {"compound_id": 2321454, "pref_name": "DOXOFYLLINE", "inchikey": "HWXIGFIVGWUZAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3", "smiles": "Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O"}, {"compound_id": 3258749, "pref_name": "DIMETHYLSTANNANE", "inchikey": "QXDJFNYEWKDJJA-UHFFFAOYSA-N", "inchi": "InChI=1S/2CH3.Sn.2H/h2*1H3;;;", "smiles": "C[SnH2]C"}, {"compound_id": 3261197, "pref_name": "N,N,N'-TRIMETHYL-N'-(3-PHENYL-1H-INDOL-1-YL)ETHYLENEDIAMINE MONOHYDROCHLORIDE", "inchikey": "LWSDQRSJVPCQRC-UHFFFAOYSA-N", "inchi": "InChI=1/C19H23N3.ClH/c1-20(2)13-14-21(3)22-15-18(16-9-5-4-6-10-16)17-11-7-8-12-19(17)22;/h4-12,15H,13-14H2,1-3H3;1H", "smiles": "Cl.C=1C=CC(=CC1)C2=CN(C=3C=CC=CC23)N(C)CCN(C)C"}, {"compound_id": 2320632, "pref_name": "ANTIPYRINE", "inchikey": "VEQOALNAAJBPNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3", "smiles": "Cc1cc(=O)n(-c2ccccc2)n1C"}, {"compound_id": 3447522, "pref_name": 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"InChI=1S/C23H16BrNO4S2/c24-18-3-1-2-15(9-18)13-29-19-7-6-16-8-14(4-5-17(16)11-19)10-20-22(28)25(12-21(26)27)23(30)31-20/h1-11H,12-13H2,(H,26,27)/b20-10-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4cccc(Br)c4)ccc3c2)\\C1=O"}, {"compound_id": 3452401, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-9A,11A-DIMETHYL-1-(THIOMORPHOLINE-4-CARBONYL)-3,3A,3B,4,5,8,9,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDIN-7(2H)-ONE", "inchikey": "KIKFNUWTUDUUMM-XEAGOBSMSA-N", "inchi": "InChI=1S/C23H34N2O2S/c1-22-8-6-18-16(14-24-20-13-15(26)5-7-23(18,20)2)17(22)3-4-19(22)21(27)25-9-11-28-12-10-25/h13,16-19,24H,3-12,14H2,1-2H3/t16-,17-,18-,19+,22-,23+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)N5CCSCC5"}, {"compound_id": 3450680, "pref_name": "3-(2-(BENZYLCARBAMOYLOXY)BUTOXY)BENZOIC ACID", "inchikey": "FEGVYAXSFBLUEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO5/c1-2-16(13-24-17-10-6-9-15(11-17)18(21)22)25-19(23)20-12-14-7-4-3-5-8-14/h3-11,16H,2,12-13H2,1H3,(H,20,23)(H,21,22)", "smiles": "CCC(COc1cccc(c1)C(=O)O)OC(=O)NCc2ccccc2"}, {"compound_id": 3259152, "pref_name": "DULOFIBRATE", "inchikey": "NIVDRJXCJCEFDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2O3/c1-16(2,21-14-9-5-12(18)6-10-14)15(19)20-13-7-3-11(17)4-8-13/h3-10H,1-2H3", "smiles": "CC(C)(Oc1ccc(Cl)cc1)C(=O)Oc2ccc(Cl)cc2"}, {"compound_id": 3213780, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[5-HYDROXY-3-(4-HYDROXYPHENYL)-4-OXOCHROMEN-7-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "JIVINIISUDEORF-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "c1cc(ccc1c1coc2cc(cc(c2c1=O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3224536, "pref_name": "1-SEC-BUTYL-4-NITROBENZENE", "inchikey": "IQRMCUYGEZOTSV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13/h4-8H,3H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(C=C1)C(C)CC"}, {"compound_id": 3239284, "pref_name": "(2-CHLORO-5-IODOPHENYL)[4-[[(3S)-TETRAHYDRO-3-FURANYL]OXY]PHENYL]METHANONE", "inchikey": "WBBJCIOCSVFCNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClIO3/c18-16-6-3-12(19)9-15(16)17(20)11-1-4-13(5-2-11)22-14-7-8-21-10-14/h1-6,9,14H,7-8,10H2", "smiles": "O=C(C1=CC(I)=CC=C1Cl)C1C=CC(=CC=1)OC1COCC1"}, {"compound_id": 3458951, "pref_name": "{4-[3-(4-FLUORO-PHENYL)-2-(4-FLUORO-PHENYLIMINO)-4-OXOTHIAZOLIDIN-5-YLIDENEMETHYL]-PHENOXY}-ACETIC ACID", "inchikey": "OHSNKRRKYBJALD-CIFGJUBISA-N", "inchi": "InChI=1S/C24H16F2N2O4S/c25-16-3-7-18(8-4-16)27-24-28(19-9-5-17(26)6-10-19)23(31)21(33-24)13-15-1-11-20(12-2-15)32-14-22(29)30/h1-13H,14H2,(H,29,30)/b21-13+,27-24-", "smiles": "OC(=O)COc1ccc(\\C=C/2\\S\\C(=N/c3ccc(F)cc3)\\N(C2=O)c4ccc(F)cc4)cc1"}, {"compound_id": 3234896, "pref_name": "N-(3-IODOPYRIDIN-2-YL)-2,2-DIMETHYLPROPANAMIDE", "inchikey": "SCTLOBNXCWHAJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H3,13,14)", "smiles": "NP(=N)(c1ccccc1)c1ccccc1"}, {"compound_id": 3246459, "pref_name": "4-CHLORO-3-METHYLBUT-1-YNE", "inchikey": "UTRVPGKFJHDJKE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7Cl/c1-3-5(2)4-6/h1,5H,4H2,2H3", "smiles": "ClCC(C#C)C"}, {"compound_id": 3193310, "pref_name": "PROTOVERATRIDINE", "inchikey": "SGTJIQOCQLGWBX-FXWKDPFOSA-N", "inchi": "CC[C@@H](C)C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O[C@@]24C[C@H]5[C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@H]6[C@H]([C@@H]([C@]5([C@@H]4[C@@H](C3)O)O)O)O)(C)O)C)O)C InChIKey: SGTJIQOCQLGWBX-FXWKDPFOSA-N", "smiles": "CC[C@@H](C)C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O[C@@]24C[C@H]5[C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@H]6[C@H]([C@@H]([C@]5([C@@H]4[C@@H](C3)O)O)O)O)(C)O)C)O)C"}, {"compound_id": 3438858, "pref_name": 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"InChI=1S/C32H44O8/c1-6-26-20(4)12-13-31(40-26)17-23-16-22(39-31)11-10-19(3)14-18(2)8-7-9-24-29(34)38-28-27(33)21(5)15-25(30(35)37-23)32(24,28)36/h7-10,15,18,20,22-23,25-28,33,36H,6,11-14,16-17H2,1-5H3/b8-7+,19-10+,24-9+/t18-,20-,22+,23-,25-,26+,27+,28+,31+,32+/m0/s1", "smiles": "CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\C[C@@H](C)\\C=C\\C=C\\4/C(=O)O[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2"}, {"compound_id": 3247017, "pref_name": "FLAVANONE 7-O-GLUCURONIDE", "inchikey": "UEJIGELLVFMCDJ-ZURLMRQQSA-N", "inchi": "InChI=1S/C21H20O9/c22-13-9-14(10-4-2-1-3-5-10)29-15-8-11(6-7-12(13)15)28-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-8,14,16-19,21,23-25H,9H2,(H,26,27)/t14?,16-,17-,18+,19-,21+/m0/s1", "smiles": "c1ccc(cc1)C1CC(=O)c2ccc(cc2O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3451874, "pref_name": "N-(4-BROMOPHENYL)-2-(DIPHENYLMETHYLENE)HYDRAZINECARBOXAMIDE", "inchikey": "SBDAHZJKBARKSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16BrN3O/c21-17-11-13-18(14-12-17)22-20(25)24-23-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H,(H2,22,24,25)", "smiles": "Brc1ccc(NC(=O)NN=C(c2ccccc2)c3ccccc3)cc1"}, {"compound_id": 3253624, "pref_name": "6-AMINO-5-BROMOURACIL", "inchikey": "FSLBEEVCUZFKRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4BrN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)", "smiles": "Nc1c(Br)c(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3458190, "pref_name": "2,4,5-TRIHIDROXYBENZALDEHYDE-1-PHENYLSEMICARBAZONE", "inchikey": "ZRZMBOIHZHOFOG-OVCLIPMQSA-N", "inchi": "InChI=1S/C14H13N3O4/c18-11-7-13(20)12(19)6-9(11)8-15-14(21)17-16-10-4-2-1-3-5-10/h1-8,16,18-20H,(H,17,21)/b15-8+", "smiles": "Oc1cc(O)c(\\C=N\\C(=O)NNc2ccccc2)cc1O"}, {"compound_id": 3256977, "pref_name": "2-HYDROXY-1,6-HEXANEDIYL DIACRYLATE", "inchikey": "MFFPEGFXNIFWDL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O5/c1-3-11(14)16-8-6-5-7-10(13)9-17-12(15)4-2/h3-4,10,13H,1-2,5-9H2", "smiles": "O=C(OCCCCC(O)COC(=O)C=C)C=C"}, {"compound_id": 3253010, "pref_name": "2(3H)-FURANONE, DIHYDRO-4-METHYL-5-(3-METHYLBUTYL)-", "inchikey": "IENYEYYNDKAHNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-7(2)4-5-9-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3", "smiles": "CC(C)CCC1OC(=O)CC1C"}, {"compound_id": 3238505, "pref_name": "MORPHOLINE, 4-(2-METHOXYETHYL)-", "inchikey": "JAEQOSKUYPMJAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO2/c1-9-5-2-8-3-6-10-7-4-8/h2-7H2,1H3", "smiles": "COCCN1CCOCC1"}, {"compound_id": 3254674, "pref_name": "ETHYL 2-PYRIDYLACETATE", "inchikey": "IUDKTVXSXWAKJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-5-3-4-6-10-8/h3-6H,2,7H2,1H3", "smiles": "CCOC(=O)Cc1ncccc1"}, {"compound_id": 2128497, "pref_name": "TOFOGLIFLOZIN", "inchikey": "ZXOCGDDVNPDRIW-NHFZGCSJSA-N", "inchi": "InChI=1S/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22;/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3;1H2/t18-,19-,20+,21-,22+;/m1./s1", "smiles": "CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.O"}, {"compound_id": 3457824, "pref_name": "2-CYCLOPENTYLIDENE-N-(2-CHLOROPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "PXFIAQBHTYSILD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClN3O/c13-10-7-3-4-8-11(10)14-12(17)16-15-9-5-1-2-6-9/h3-4,7-8H,1-2,5-6H2,(H2,14,16,17)", "smiles": "Clc1ccccc1NC(=O)NN=C2CCCC2"}, {"compound_id": 3253875, "pref_name": "N-(2,2,2-TRICHLORO-1,1-BIS(4-CHLOROPHENYL)ETHYL)ACETAMIDE", "inchikey": "MCSLBZGLEIGWTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl5NO/c1-10(23)22-15(16(19,20)21,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9H,1H3,(H,22,23)", "smiles": "CC(=O)NC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl"}, {"compound_id": 3459313, "pref_name": "3-(3-(7-CHLOROQUINOLIN-4-YLAMINO)PROPYL)-2-(2-FURYL)-1,3-THIAZINAN-4-ONE", "inchikey": "KLWXIUHBQMGDHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3O2S/c21-14-4-5-15-16(6-9-23-17(15)13-14)22-8-2-10-24-19(25)7-12-27-20(24)18-3-1-11-26-18/h1,3-6,9,11,13,20H,2,7-8,10,12H2,(H,22,23)", "smiles": "Clc1ccc2c(NCCCN3C(SCCC3=O)c4occc4)ccnc2c1"}, {"compound_id": 3227235, "pref_name": "ALLANTOIN", "inchikey": "POJWUDADGALRAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)", "smiles": "NC(=O)NC1NC(=O)NC1=O"}, {"compound_id": 2321025, "pref_name": "TEMAFLOXACIN HYDROCHLORIDE", "inchikey": "DDVJEYDLTXRYAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18F3N3O3.ClH/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23;/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30);1H", "smiles": "CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1.Cl"}, {"compound_id": 3451228, "pref_name": "3-[2-(4-CHLOROPHENYLAMINO)ETHYLAMINO]-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "JLASKWKWUHVSBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN4O/c23-17-10-12-18(13-11-17)24-14-15-25-27-21(16-6-2-1-3-7-16)26-20-9-5-4-8-19(20)22(27)28/h1-13,24-25H,14-15H2", "smiles": "Clc1ccc(NCCNN2C(=O)c3ccccc3N=C2c4ccccc4)cc1"}, {"compound_id": 3253871, "pref_name": "2'-(3-BROMOBENZOYL)3-BROMOBENZOHYDRAZIDE", "inchikey": "MZIKEXGTFIAUJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Br2N2O2/c15-11-5-1-3-9(7-11)13(19)17-18-14(20)10-4-2-6-12(16)8-10/h1-8H,(H,17,19)(H,18,20)", "smiles": "Brc1cccc(c1)C(=O)NNC(=O)c1cc(Br)ccc1"}, {"compound_id": 3451797, "pref_name": "3-(4-METHYLPHENYL)-4-({4-[2-(2-HYDROXYETHOXY)ETHYL]PIPERAZIN-1-YL}METHYL)SYDNONE", "inchikey": "OLTCNCDNTQBANK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N4O4/c1-15-2-4-16(5-3-15)22-17(18(24)26-19-22)14-21-8-6-20(7-9-21)10-12-25-13-11-23/h2-5,23H,6-14H2,1H3", "smiles": "Cc1ccc(cc1)[n+]2noc([O-])c2CN3CCN(CCOCCO)CC3"}, {"compound_id": 3439173, "pref_name": "N-[2-(3-NITRO-PHENYL)-5-(3-NITRO-BENZYLIDENE)-4-OXOTHIAZOLIDIN-3-YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "KOPQALNTXOWKLY-ONUIUJJFSA-N", "inchi": "InChI=1S/C29H20N4O6S/c34-27(22-14-12-21(13-15-22)20-7-2-1-3-8-20)30-31-28(35)26(17-19-6-4-10-24(16-19)32(36)37)40-29(31)23-9-5-11-25(18-23)33(38)39/h1-18,29H,(H,30,34)/b26-17-", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\2/SC(N(NC(=O)c3ccc(cc3)c4ccccc4)C2=O)c5cccc(c5)[N+](=O)[O-])c1"}, {"compound_id": 3221433, "pref_name": "SODIUM M-[[4-[[4-[(2-CYANOETHYL)ETHYLAMINO]-O-TOLYL]AZO]-1-NAPHTHYL]AZO]BENZENESULPHONATE", "inchikey": "JXCQTCDWVDTADM-UHFFFAOYSA-M", "inchi": "InChI=1/C28H26N6O3S.Na/c1-3-34(17-7-16-29)22-12-13-26(20(2)18-22)31-33-28-15-14-27(24-10-4-5-11-25(24)28)32-30-21-8-6-9-23(19-21)38(35,36)37;/h4-6,8-15,18-19H,3,7,17H2,1-2H3,(H,35,36,37);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)c1cccc(c1)N=Nc4ccc(N=Nc2ccc(cc2C)N(CC)CCC#N)c3ccccc34"}, {"compound_id": 3229439, "pref_name": "2-CHLOROPROPIONYL CHLORIDE", "inchikey": "JEQDSBVHLKBEIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4Cl2O/c1-2(4)3(5)6/h2H,1H3", "smiles": "O=C(Cl)C(Cl)C"}, {"compound_id": 3452338, "pref_name": "DIHYDRO-5-(-((3-(2-OXO-2H-CHROMENE-3-YL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)2-THIOXOPYRIMIDINE4,6(1H,5H)-DIONE", "inchikey": "NBIPXBLYRCTXMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14N4O4S/c28-20-17(21(29)25-23(32)24-20)11-14-12-27(15-7-2-1-3-8-15)26-19(14)16-10-13-6-4-5-9-18(13)31-22(16)30/h1-12H,(H2,24,25,28,29,32)", "smiles": "O=C1NC(=S)NC(=O)C1=Cc2cn(nc2C3=Cc4ccccc4OC3=O)c5ccccc5"}, {"compound_id": 3193963, "pref_name": "3-OCTEN-1-OL", "inchikey": "YDXQPTHHAPCTPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5+", "smiles": "CCCC/C=C/CCO"}, {"compound_id": 3215534, "pref_name": "(E)-HEX-3-ENYL ISOBUTYRATE", "inchikey": "OSMAJVWUIUORGC-AATRIKPKSA-N", "inchi": "InChI=1/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3", "smiles": "CCC=CCCOC(=O)C(C)C"}, {"compound_id": 3231587, "pref_name": "PAPAIN", "inchikey": "FJPHHBGPPJXISY-UONOGXRCSA-N", "inchi": "InChI=1S/C19H29N7O6/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23)/t13-,14+/m0/s1", "smiles": "c1cc(ccc1C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O"}, {"compound_id": 3253714, "pref_name": "IMPACARZINE", "inchikey": "OQXWEZVLEIJVSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H55N5O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-31-25-26-33(28(31)35)24-21-29-19-22-32(23-20-29)27(34)30(5-2)6-3/h4-26H2,1-3H3", "smiles": "CCCCCCCCCCCCCCN1CCN(CCN2CCN(CC2)C(=O)N(CC)CC)C1=O"}, {"compound_id": 3236998, "pref_name": "ACETAMIDE, N-[3-[[2-(2-ETHOXYETHOXY)ETHYL]ETHYLAMINO]PHENYL]-", "inchikey": "BKGDSUKTWCDLGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O3/c1-4-18(9-10-21-12-11-20-5-2)16-8-6-7-15(13-16)17-14(3)19/h6-8,13H,4-5,9-12H2,1-3H3,(H,17,19)", "smiles": "CCOCCOCCN(CC)c1cc(NC(=O)C)ccc1"}, {"compound_id": 3440718, "pref_name": "5-(5-(4-CHLORO-3-FLUOROPHENYL)-3-METHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "UHHJMJFDFORAMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13Cl2F2N3S/c1-10-8-16(11-6-7-12(21)15(24)9-11)28-18(10)20-25-19(26-27(20)2)17-13(22)4-3-5-14(17)23/h3-9H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(Cl)c(F)c4"}, {"compound_id": 3212075, "pref_name": "TETRASODIUM 3,3'-[[6-[BIS(2-HYDROXYETHYL)AMINO]-1,3,5-TRIAZINE-2,4-DIYL]BIS(IMINO-4,1-PHENYLENEAZO)]BISNAPHTHALENE-1,5-DISULPHONATE", "inchikey": "DSZRDVVIJSSFRS-UHFFFAOYSA-J", "inchi": "InChI=1/C39H34N10O14S4.4Na/c50-17-15-49(16-18-51)39-43-37(40-23-7-11-25(12-8-23)45-47-27-19-31-29(35(21-27)66(58,59)60)3-1-5-33(31)64(52,53)54)42-38(44-39)41-24-9-13-26(14-10-24)46-48-28-20-32-30(36(22-28)67(61,62)63)4-2-6-34(32)65(55,56)57;;;;/h1-14,19-22,50-51H,15-18H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,40,41,42,43,44);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC(N=NC3=CC=C(C=C3)NC=4N=C(N=C(N4)N(CCO)CCO)NC5=CC=C(N=NC=6C=C7C(C=CC=C7S(=O)(=O)[O-])=C(C6)S(=O)(=O)[O-])C=C5)=CC2S(=O)(=O)[O-]"}, {"compound_id": 3219697, "pref_name": "HEPTANEDIAL", "inchikey": "OOLBRPUFHUSCOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c8-6-4-2-1-3-5-7-9/h6-7H,1-5H2", "smiles": "O=CCCCCCC=O"}, {"compound_id": 3251593, "pref_name": "DIBENZO(FG,OP)NAPHTHACENE (8CI)(9CI)", "inchikey": "BMIAHKYKCHRGBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-8-16-15(7-1)19-11-5-13-21-17-9-3-4-10-18(17)22-14-6-12-20(16)24(22)23(19)21/h1-14H", "smiles": "C1=CC=C2C(=C1)C1=CC=CC3=C1C1=C(C=CC=C21)C1=CC=CC=C31"}, {"compound_id": 3430570, "pref_name": "2-(4-METHOXYSTYRYL)-3-(5-(3-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE ", "inchikey": "KVNMQOOWCJQJGZ-SDNWHVSQSA-N", "inchi": "InChI=1S/C25H17ClN4O2S/c1-32-19-12-9-16(10-13-19)11-14-22-27-21-8-3-2-7-20(21)24(31)30(22)25-29-28-23(33-25)17-5-4-6-18(26)15-17/h2-15H,1H3/b14-11+", "smiles": "COc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4nnc(s4)c5cccc(Cl)c5)cc1"}, {"compound_id": 2126129, "pref_name": "CANTHARIDIN", "inchikey": "DHZBEENLJMYSHQ-XCVPVQRUSA-N", "inchi": "InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-", "smiles": "C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1"}, {"compound_id": 3231939, "pref_name": "N-ISOBUTYL-2-OXO-1-IMIDAZOLIDINECARBOXAMIDE", "inchikey": "SBYAVOHNDJTVPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N3O2/c1-6(2)5-10-8(13)11-4-3-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)(H,10,13)", "smiles": "CC(C)CN=C(O)N1CCN=C1O"}, {"compound_id": 3226628, "pref_name": "1,3,5-TRIS[3-(TRIMETHOXYSILYL)PROPYL]-1,3,5-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "QWOVEJBDMKHZQK-UHFFFAOYSA-N", "inchi": "InChI=1/C21H45N3O12Si3/c1-28-37(29-2,30-3)16-10-13-22-19(25)23(14-11-17-38(31-4,32-5)33-6)21(27)24(20(22)26)15-12-18-39(34-7,35-8)36-9/h10-18H2,1-9H3", "smiles": "O=C1N(C(=O)N(C(=O)N1CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC"}, {"compound_id": 3243529, "pref_name": "8-BENZYLOXY-2,3-DIHYDRO-1,4-BENZODIOXIN-5-CARBOXYLIC ACID", "inchikey": "NYUOYBBDYFPVSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O5/c17-16(18)12-6-7-13(15-14(12)19-8-9-20-15)21-10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,17,18)", "smiles": "OC(=O)c1c2OCCOc2c(OCc2ccccc2)cc1"}, {"compound_id": 3236530, "pref_name": "NAPHTHO(2,3-J)FLUORANTHENE", "inchikey": "ZQYVVUIWXIUAKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-6-17-14-22-18(13-16(17)5-1)11-12-20-19-9-3-7-15-8-4-10-21(23(15)19)24(20)22/h1-14H", "smiles": "C1=CC=C2C=C3C4=C(C=CC3=CC2=C1)C1=CC=CC2=C1C4=CC=C2"}, {"compound_id": 3197769, "pref_name": "2,9-BIS(3-AMINOPHENYL)ANTHRA[2,1,9-DEF:6,5,10-D'E'F']DIISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE", "inchikey": "LBQIBUZDDHLNLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C36H20N4O4/c37-17-3-1-5-19(15-17)39-33(41)25-11-7-21-23-9-13-27-32-28(36(44)40(35(27)43)20-6-2-4-18(38)16-20)14-10-24(30(23)32)22-8-12-26(34(39)42)31(25)29(21)22/h1-16H,37-38H2", "smiles": "O=C1C2=CC=C3C4=CC=C5C(=O)N(C(=O)C6=CC=C(C=7C=CC(C(=O)N1C=8C=CC=C(N)C8)=C2C37)C4=C56)C=9C=CC=C(N)C9"}, {"compound_id": 3436042, "pref_name": "(Z)-2-(5-BROMO-2-OXOINDOLIN-3-YLIDENE)-N-P-TOLYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "SMFIQNQIFWUCOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13BrN4OS/c1-9-2-5-11(6-3-9)18-16(23)21-20-14-12-8-10(17)4-7-13(12)19-15(14)22/h2-8H,1H3,(H2,18,21,23)(H,19,20,22)", "smiles": "Cc1ccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccc(Br)cc23)cc1"}, {"compound_id": 3427884, "pref_name": "1-(2,6-DICHLORO-PHENYL)-2-OXO-5-(4-TRIFLUOROMETHYL-PHENYL)-1,2,3,4-TETRAHYDRO-QUINAZOLINE-7-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "SXZFFUZSAWXDPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Cl2F3N2O3/c1-33-21(31)13-9-15(12-5-7-14(8-6-12)23(26,27)28)16-11-29-22(32)30(19(16)10-13)20-17(24)3-2-4-18(20)25/h2-10H,11H2,1H3,(H,29,32)", "smiles": "COC(=O)c1cc2N(C(=O)NCc2c(c1)c3ccc(cc3)C(F)(F)F)c4c(Cl)cccc4Cl"}, {"compound_id": 3449501, "pref_name": "(S)-1-(3-IODOPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "NYLFUIJBUYBDPK-NSHDSACASA-N", "inchi": "InChI=1S/C15H15IN2O/c1-11(12-6-3-2-4-7-12)17-15(19)18-14-9-5-8-13(16)10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cccc(I)c1)c2ccccc2"}, {"compound_id": 3201953, "pref_name": "2,2-DIBROMOACETAMIDE", "inchikey": "YUIKPESWSMJSMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Br2NO/c3-1(4)2(5)6/h1H,(H2,5,6)", "smiles": "NC(=O)C(Br)Br"}, {"compound_id": 3206743, "pref_name": "ZIRCONIUM SULPHATE", "inchikey": "ZXAUZSQITFJWPS-UHFFFAOYSA-J", "inchi": "InChI=1S/2H2O4S.Zr/c2*1-5(2,3)4;/h2*(H2,1,2,3,4);/q;;+4/p-4", "smiles": "[Zr+4].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O"}, {"compound_id": 3201803, "pref_name": "BENAZEPRILAT", "inchikey": "MADRIHWFJGRSBP-ROUUACIJSA-N", "inchi": "InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1", "smiles": "OC(=O)CN1c2ccccc2CC[C@H](N[C@@H](CCc2ccccc2)C(O)=O)C1=O"}, {"compound_id": 3458108, "pref_name": "3,4,5,6,7,8,9,10-OCTAHYDRO-4-IMINO-3,5-DIPHENYLPYRIMIDO[4,5-B]QUINOLINE-2(1H)-THIONE", "inchikey": "IMCXTVVAVFUDDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4S/c24-21-20-19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)25-22(20)26-23(28)27(21)16-11-5-2-6-12-16/h1-6,9-12,19,24-25H,7-8,13-14H2,(H,26,28)", "smiles": "N=C1N(C(=S)NC2=C1C(C3=C(CCCC3)N2)c4ccccc4)c5ccccc5"}, {"compound_id": 3432109, "pref_name": "1-(2-(2-CHLOROPHENYL)-5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-3(2H)YL)ETHANONE ", "inchikey": "AHZPLNVIFLTGLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O2/c1-10(20)19-15(12-6-2-3-7-13(12)16)21-14(18-19)11-5-4-8-17-9-11/h2-9,15H,1H3", "smiles": "CC(=O)N1N=C(OC1c2ccccc2Cl)c3cccnc3"}, {"compound_id": 3445116, "pref_name": "((+/-)-2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)PROPYL 2,5-DIFLUOROBENZOATE", "inchikey": "YKDOFYDUTIHLEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F2NO4/c1-10(9-25-18(24)14-8-11(19)6-7-15(14)20)21-16(22)12-4-2-3-5-13(12)17(21)23/h2-8,10H,9H2,1H3", "smiles": "CC(COC(=O)c1cc(F)ccc1F)N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3445349, "pref_name": "2-BUTYL-5-CHLORO-3-(4-NITRO-BENZYL)-3H-IMIDAZOLE-4-CARBALDEHYDE", "inchikey": "MXOCRZVWJNLURA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClN3O3/c1-2-3-4-14-17-15(16)13(10-20)18(14)9-11-5-7-12(8-6-11)19(21)22/h5-8,10H,2-4,9H2,1H3", "smiles": "CCCCc1nc(Cl)c(C=O)n1Cc2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3450160, "pref_name": "(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-BIS(ACETYLOXY)-6-[(ACETYLOXY)METHYL]-2-HYDROXY-2,10,10-TRIMETHYL-5-{[(2E)-3-PHENYLPROP-2-ENOYL]OXY}-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "UDXYHPQSBQBTAQ-NAIQQKAISA-N", "inchi": "InChI=1S/C37H42O12/c1-22(38)44-21-36-27(47-28(41)18-17-25-13-9-7-10-14-25)19-20-35(6,43)37(36)31(46-24(3)40)29(34(4,5)49-37)30(45-23(2)39)32(36)48-33(42)26-15-11-8-12-16-26/h7-18,27,29-32,43H,19-21H2,1-6H3/b18-17+/t27-,29+,30+,31+,32+,35-,36-,37-/m0/s1", "smiles": "CC(=O)OC[C@@]12[C@H](CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)C)[C@H]2OC(=O)c4ccccc4)[C@H]3OC(=O)C)OC(=O)\\C=C\\c5ccccc5"}, {"compound_id": 3247155, "pref_name": "PYRIDINE-2,5-DIAMINE DIHYDROCHLORIDE", "inchikey": "RWHNUWWUPZKDQP-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7N3.2ClH/c6-4-1-2-5(7)8-3-4;;/h1-3H,6H2,(H2,7,8);2*1H", "smiles": "Cl.Cl.N=1C=C(N)C=CC1N"}, {"compound_id": 3244404, "pref_name": "BENRIXATE", "inchikey": "BSRXEULOHCMVFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30N2O2/c1-3-20(4-2)14-15-23-19(22)21-12-10-18(11-13-21)16-17-8-6-5-7-9-17/h5-9,18H,3-4,10-16H2,1-2H3", "smiles": "CCN(CC)CCOC(=O)N1CCC(CC1)Cc2ccccc2"}, {"compound_id": 3228196, "pref_name": "UBIQUINONE-10", "inchikey": "ICFIZJQGJAJRSU-SGHXUWJISA-N", "inchi": "InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+", "smiles": "COC1=C(OC)C(=O)C(=C(C)C1=O)C/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)C"}, {"compound_id": 3215459, "pref_name": "2-[1-(4-CHLOROBENZOYL)-5-HYDROXY-2-METHYLINDOL-3-YL]-N-(2-PHENYLETHYL)ACETAMIDE", "inchikey": "HDTYXEUHBXMELH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClN2O3/c1-17-22(16-25(31)28-14-13-18-5-3-2-4-6-18)23-15-21(30)11-12-24(23)29(17)26(32)19-7-9-20(27)10-8-19/h2-12,15,30H,13-14,16H2,1H3,(H,28,31)", "smiles": "Cc1c(CC(=NCCc2ccccc2)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)O"}, {"compound_id": 3198309, "pref_name": "AMIPERONE", "inchikey": "WMVSIGOLIQMRHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28ClFN2O2/c1-27(2)23(30)24(19-7-9-20(25)10-8-19)13-16-28(17-14-24)15-3-4-22(29)18-5-11-21(26)12-6-18/h5-12H,3-4,13-17H2,1-2H3", "smiles": "CN(C)C(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3"}, {"compound_id": 3197598, "pref_name": "3\u00df,12\u00df,14-TRIHYDROXY-5\u00df-CARD-20(22)-ENOLIDE, MONODIGITOXOSIDE", "inchikey": "JFSXBMIFXZFKHD-UHFFFAOYSA-N", "inchi": "InChI=1/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(O)C(O)C6)CCC5(C)C4CC(O)C23C"}, {"compound_id": 3217891, "pref_name": "4-PYRIDINOL, 3-NITRO-", "inchikey": "OQZLEXNNZUGNII-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-4H", "smiles": "[O-][N+](=O)C1=CNC=CC1=O"}, {"compound_id": 2126550, "pref_name": "ELACYTARABINE", "inchikey": "FLFGNMFWNBOBGE-FNNZEKJRSA-N", "inchi": 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{"compound_id": 3199028, "pref_name": "PROPANEDIOIC ACID, METHYL-, DIETHYL ESTER", "inchikey": "UPQZOUHVTJNGFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3", "smiles": "CCOC(=O)C(C)C(=O)OCC"}, {"compound_id": 3257086, "pref_name": "2-HYDROXYATRAZINE", "inchikey": "NFMIMWNQWAWNDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)", "smiles": "c1(nc(nc(n1)O)NCC)NC(C)C"}, {"compound_id": 3249632, "pref_name": "3-O-A-D-GALACTOPYRANOSYL-D-MYO-INOSITOL", "inchikey": "VCWMRQDBPZKXKG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2", "smiles": "OCC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(O)C(O)C1O"}, {"compound_id": 3233094, "pref_name": "AMETRYN", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)", "smiles": "S(c1nc(nc(n1)NC(C)C)NCC)C"}, {"compound_id": 3245118, "pref_name": "(9Z)-OCTADEC-9-ENAMIDE", "inchikey": "FATBGEAMYMYZAF-KTKRTIGZSA-N", "inchi": "InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-", "smiles": "CCCCCCCCC=CCCCCCCCC(N)=O"}, {"compound_id": 3430874, "pref_name": "3,4-DIMETHOXY CINNAMALDEHYDE", "inchikey": "KNUFNLWDGZQKKJ-ONEGZZNKSA-N", "inchi": "InChI=1S/C11H12O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-8H,1-2H3/b4-3+", "smiles": "COc1ccc(\\C=C\\C=O)cc1OC"}, {"compound_id": 3227840, "pref_name": "1,3,5-BENZENETRICARBOXYLIC ACID", "inchikey": "QMKYBPDZANOJGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)", "smiles": "OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O"}, {"compound_id": 3253252, "pref_name": "ETIOCHOLANEDIONE", "inchikey": "RAJWOBJTTGJROA-QJISAEMRSA-N", "inchi": "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O"}, {"compound_id": 3246201, "pref_name": "NITHIAZIDE", "inchikey": "FQSUTLQHSDLLAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11)", "smiles": "CCNC(=O)Nc1ncc(s1)[N+](=O)[O-]"}, {"compound_id": 3451124, "pref_name": "(E)-2-(3,4,5-TRIHYDROXYSTYRYL)-4H-CHROMEN-4-ONE", "inchikey": "WDMSBBMICZFBOH-AATRIKPKSA-N", "inchi": "InChI=1S/C17H12O5/c18-13-9-11(22-16-4-2-1-3-12(13)16)6-5-10-7-14(19)17(21)15(20)8-10/h1-9,19-21H/b6-5+", "smiles": "Oc1cc(\\C=C\\C2=CC(=O)c3ccccc3O2)cc(O)c1O"}, {"compound_id": 3240958, "pref_name": "VAPTAN | RELCOVAPTAN", "inchikey": "CEBYCSRFKCEUSW-NAYZPBBASA-N", "inchi": "InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1", "smiles": "COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC"}, {"compound_id": 3430525, "pref_name": "2-HYDROXY-3-METHOXYBENZOIC ACID", "inchikey": "AUZQQIPZESHNMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)", "smiles": "COc1cccc(C(=O)O)c1O"}, {"compound_id": 3254741, "pref_name": "CIS-7,8-EPOXY-2-METHYLOCTADECANE", "inchikey": "HFOFYNMWYRXIBP-MOPGFXCFSA-N", "inchi": "InChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19+/m1/s1", "smiles": "CCCCCCCCCC[C@H]1O[C@H]1CCCCC(C)C"}, {"compound_id": 2128298, "pref_name": "SULOPENEM", "inchikey": "FLSUCZWOEMTFAQ-PRBGKLEPSA-N", "inchi": "InChI=1S/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6+,7+,10-,21-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CC[S@@+]([O-])C3)S[C@H]12"}, {"compound_id": 3226599, "pref_name": "2-METHYL-3-(1,1,2,2-TETRAFLUOROETHOXY)PROPENE", "inchikey": "IQFNZCSQGLXBJM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8F4O/c1-4(2)3-11-6(9,10)5(7)8/h5H,1,3H2,2H3", "smiles": "FC(F)C(F)(F)OCC(=C)C"}, {"compound_id": 3240331, "pref_name": "SODIUM BIS(2-ETHYLHEXYL) METHYL-2-(SULPHONATOOXY)ETHYL PHOSPHATE", "inchikey": "QBSFNMHLFDGIAQ-UHFFFAOYSA-M", "inchi": "InChI=1/C19H41O8PS.Na/c1-6-10-12-18(8-3)15-24-28(20,25-16-19(9-4)13-11-7-2)27-17(5)14-26-29(21,22)23;/h17-19H,6-16H2,1-5H3,(H,21,22,23);/q;+1/p-1", "smiles": "[Na+].O=P(OCC(CC)CCCC)(OCC(CC)CCCC)OC(C)COS(=O)(=O)[O-]"}, {"compound_id": 3223300, "pref_name": "ANTHRACENE, 9-PHENYL-", "inchikey": "LUBXLGUQZVKOFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14/c1-2-8-15(9-3-1)20-18-12-6-4-10-16(18)14-17-11-5-7-13-19(17)20/h1-14H", "smiles": "c1ccc(cc1)c1c2ccccc2cc2ccccc12"}, {"compound_id": 3212419, "pref_name": "PROPYLENE DISTEARATE", "inchikey": "JEMDXOYRWHZUCG-UHFFFAOYSA-N", "inchi": "InChI=1/C39H76O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4-36H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)C)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3202215, "pref_name": "4-(METHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE", "inchikey": "SGDIDUFQYHRMPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3", "smiles": "CNCCCC(=O)C1=CN=CC=C1"}, {"compound_id": 3208971, "pref_name": "3,6,9,12,15,18,21,24,27,30-DECAOXADOTRIACONTANE-1,32-DIOL", "inchikey": "PSVXZQVXSXSQRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2128412, "pref_name": "TEMOCILLIN", "inchikey": "BVCKFLJARNKCSS-DWPRYXJFSA-N", "inchi": "InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1", "smiles": "CO[C@@]1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21"}, {"compound_id": 3261544, "pref_name": "CLORAZEPATE", "inchikey": "XDDJGVMJFWAHJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)", "smiles": "OC(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O"}, {"compound_id": 3454353, "pref_name": "N,N-DIMETHYL-1-(PYRIDIN-2-YL)METHANAMINE", "inchikey": "HRUBXJBPLLZTAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-10(2)7-8-5-3-4-6-9-8/h3-6H,7H2,1-2H3", "smiles": "CN(C)Cc1ccccn1"}, {"compound_id": 3203006, "pref_name": "PYRAZOLE", "inchikey": "WTKZEGDFNFYCGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)", "smiles": "[nH]1cccn1"}, {"compound_id": 3211531, "pref_name": "1,3-DICHLOROPROPANE", "inchikey": "YHRUOJUYPBUZOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2", "smiles": "ClCCCCl"}, {"compound_id": 3260155, "pref_name": "BENZENEETHANAMINE, 3,4-DIMETHOXY-", "inchikey": "ANOUKFYBOAKOIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3", "smiles": "COc1ccc(CCN)cc1OC"}, {"compound_id": 3200494, "pref_name": "N-METHYLISATIN", "inchikey": "VCYBVWFTGAZHGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3", "smiles": "CN1C(=O)C(=O)c2c1cccc2"}, {"compound_id": 3238057, "pref_name": "PENTCILLIN", "inchikey": "IVBHGBMCVLDMKU-GXNBUGAJSA-N", "inchi": "InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1", "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c2ccccc2)C(=O)C1=O"}, {"compound_id": 3242605, "pref_name": "2-CHLORO-N,N-DIETHYLBENZAMIDE", "inchikey": "MZJHBUKIOBJCAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12/h5-8H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)c1ccccc1Cl"}, {"compound_id": 3201608, "pref_name": "5-BROMO-2-METHYLBENZOTHIAZOLE", "inchikey": "OLQKNZNXLBILDD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6BrNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3", "smiles": "BrC=1C=CC=2SC(=NC2C1)C"}, {"compound_id": 3449547, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(3-METHOXYPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "CDXWSAXIEMVTEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F2NO2/c1-20-11-5-2-4-10(8-11)14-9-21-16(19-14)15-12(17)6-3-7-13(15)18/h2-8,14H,9H2,1H3", "smiles": "COc1cccc(c1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 2126347, "pref_name": "CROMOLYN", "inchikey": "IMZMKUWMOSJXDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)", "smiles": "O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1"}, {"compound_id": 3214652, "pref_name": "TERT-BUTYLDIMETHYLSILYL TRIFLUOROMETHANESULPHONATE", "inchikey": "WLLIXJBWWFGEHT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15F3O3SSi/c1-6(2,3)15(4,5)13-14(11,12)7(8,9)10/h1-5H3", "smiles": "O=S(=O)(O[Si](C)(C)C(C)(C)C)C(F)(F)F"}, {"compound_id": 3442289, "pref_name": "5-(4-BROMOPHENYL)-4-CYANO-N-(4-(TRIFLUOROMETHYL)PHENYL)-1H-PYRROLE-2-CARBOXAMIDE", "inchikey": "PSIQDESNSKIKAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11BrF3N3O/c20-14-5-1-11(2-6-14)17-12(10-24)9-16(26-17)18(27)25-15-7-3-13(4-8-15)19(21,22)23/h1-9,26H,(H,25,27)", "smiles": "FC(F)(F)c1ccc(NC(=O)c2cc(C#N)c([nH]2)c3ccc(Br)cc3)cc1"}, {"compound_id": 3458669, "pref_name": "1,3-DIHYDROXY-2-FORMYLANTHRAQUINONE", "inchikey": "NSGZEHPFOUCUHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-6,17,20H", "smiles": "Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1C=O"}, {"compound_id": 3453478, "pref_name": "METHYL 3-METHOXY-2-(2-((1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "YXFSMBPOAGMKIE-XDJHFCHBSA-N", "inchi": "InChI=1S/C22H22N2O4/c1-24-21(13-20(23-24)16-9-5-4-6-10-16)28-14-17-11-7-8-12-18(17)19(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3/b19-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccccc3"}, {"compound_id": 3233464, "pref_name": "4-((4-AMINOPHENYL)AMINO)-N-(METHYLSULPHONYL)-3-NITROBENZENESULPHONAMIDE", "inchikey": "WRQIIXLYPOTIEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O6S2/c1-24(20,21)16-25(22,23)11-6-7-12(13(8-11)17(18)19)15-10-4-2-9(14)3-5-10/h2-8,15-16H,14H2,1H3", "smiles": "CS(=O)(=O)NS(=O)(=O)c1cc(c(Nc2ccc(N)cc2)cc1)[N+](=O)[O-]"}, {"compound_id": 3194425, "pref_name": "[[(PHOSPHONOMETHYL)IMINO]BIS[(ETHYLENENITRILO)BIS(METHYLENE)]]TETRAKISPHOSPHONIC ACID, SODIUM SALT", "inchikey": "DUYCTCQXNHFCSJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/p-1", "smiles": "C(CN(CP(=O)(O)O)CP(=O)(O)O)N(CCN(CP(=O)(O)O)CP(=O)(O)[O-])CP(=O)(O)O"}, {"compound_id": 3257882, "pref_name": "4-NITROSOANTIPYRINE", "inchikey": "IEODZSWSXNQPQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O2/c1-8-10(12-16)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3", "smiles": "Cn1n(c(=O)c(N=O)c1C)c1ccccc1"}, {"compound_id": 3244678, "pref_name": "1,3-DIOXEPIN, 2-HEXYL-4,7-DIHYDRO-", "inchikey": "BKMHRWAUFCKQFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-2-3-4-5-8-11-12-9-6-7-10-13-11/h6-7,11H,2-5,8-10H2,1H3", "smiles": "CCCCCCC1OCC=CCO1"}, {"compound_id": 3214828, "pref_name": "AZOXYBENZENE", "inchikey": "GAUZCKBSTZFWCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H", "smiles": "c1([N+](=Nc2ccccc2)[O-])ccccc1"}, {"compound_id": 3443970, "pref_name": "CIS-1-(2-BENZHYDRYL-1,3-DIOXOLAN-4-YL)-N,N,N-TRIMETHYLMETHANAMINIUM IODIDE ", "inchikey": "QQVODEDJDRXHCO-VDWUQFQWSA-M", "inchi": "InChI=1S/C20H26NO2.HI/c1-21(2,3)14-18-15-22-20(23-18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,18-20H,14-15H2,1-3H3;1H/q+1;/p-1/t18-,20+;/m1./s1", "smiles": "[I-].C[N+](C)(C)C[C@@H]1CO[C@@H](O1)C(c2ccccc2)c3ccccc3"}, {"compound_id": 3203595, "pref_name": "ETHANONE, 1-[1-(BENZOYLOXY)-2-NAPHTHALENYL]-", "inchikey": "DPEZTQNZBJBTSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14O3/c1-13(20)16-12-11-14-7-5-6-10-17(14)18(16)22-19(21)15-8-3-2-4-9-15/h2-12H,1H3", "smiles": "CC(=O)c1c(OC(=O)c2ccccc2)c2c(cccc2)cc1"}, {"compound_id": 3458939, "pref_name": "RAC-2-(E)-(4-METHYL)BENZYLIDENE-6-(N-METHYL-N-PHENYL)AMINOMETHYL-1-(4-METHOXY)PHENYLCYCLOHEXANONOL", "inchikey": "PAHUKQLDPABUAO-LKUDQCMESA-N", "inchi": "InChI=1S/C29H33NO2/c1-22-12-14-23(15-13-22)20-25-8-7-9-26(21-30(2)27-10-5-4-6-11-27)29(25,31)24-16-18-28(32-3)19-17-24/h4-6,10-20,26,31H,7-9,21H2,1-3H3/b25-20+", "smiles": "COc1ccc(cc1)C2(O)C(CN(C)c3ccccc3)CCC/C/2=C\\c4ccc(C)cc4"}, {"compound_id": 2125623, "pref_name": "ZILEUTON", "inchikey": "MWLSOWXNZPKENC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)", "smiles": "CC(c1cc2ccccc2s1)N(O)C(N)=O"}, {"compound_id": 3242793, "pref_name": "1-PROPANOL, 2-(2-ETHOXYPROPOXY)-", "inchikey": "VKCROHJIGLNYSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O3/c1-2-10-7-4-8-11-6-3-5-9/h9H,2-8H2,1H3", "smiles": "CCOCCCOCCCO"}, {"compound_id": 3212130, "pref_name": "3,5-DIETHYLPHENOL", "inchikey": "LPCJHUPMQKSPDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-3-8-5-9(4-2)7-10(11)6-8/h5-7,11H,3-4H2,1-2H3", "smiles": "CCc1cc(CC)cc(O)c1"}, {"compound_id": 3452268, "pref_name": "1-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-3-[2-(6-NITRO-4-OXO-2-PHENYL-4H-QUINAZOLIN-3-YL)-ETHYL]-UREA", "inchikey": "ADJCHCDRPWOCSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17F6N5O4/c26-24(27,28)15-10-16(25(29,30)31)12-17(11-15)33-23(38)32-8-9-35-21(14-4-2-1-3-5-14)34-20-7-6-18(36(39)40)13-19(20)22(35)37/h1-7,10-13H,8-9H2,(H2,32,33,38)", "smiles": "[O-][N+](=O)c1ccc2N=C(N(CCNC(=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)c2c1)c4ccccc4"}, {"compound_id": 3232794, "pref_name": "5,12-DIHYDRONAPHTHACENE", "inchikey": "WSXODQAKLVVOCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-10H,11-12H2", "smiles": "C1c2ccccc2Cc2cc3ccccc3cc12"}, {"compound_id": 3446551, "pref_name": "3-CHLORO-N-(3,5-DICHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "ATMWRTBIWAPYOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H7Cl4F6N3O/c19-10-3-9(31-15-12(21)1-7(5-29-15)17(23,24)25)4-11(20)14(10)32-16-13(22)2-8(6-30-16)18(26,27)28/h1-6H,(H,29,31)", "smiles": "FC(F)(F)c1cnc(Nc2cc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c(Cl)c2)c(Cl)c1"}, {"compound_id": 3253040, "pref_name": "METHYLDIPHENYLSULPHONIUM TETRAFLUOROBORATE(1-)", "inchikey": "LHAMVDBAOJCBDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13S/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3/q+1", "smiles": "F[B-](F)(F)F.C[S+](c1ccccc1)c1ccccc1"}, {"compound_id": 3215624, "pref_name": "C.I. ACID YELLOW 49", "inchikey": "QHVBDWZOQBMLLW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13Cl2N5O3S/c1-9-15(16(19)23(22-9)10-5-3-2-4-6-10)21-20-13-7-12(18)14(8-11(13)17)27(24,25)26/h2-8H,19H2,1H3,(H,24,25,26)", "smiles": "O=S(=O)(O)C=1C=C(Cl)C(N=NC=2C(=NN(C=3C=CC=CC3)C2N)C)=CC1Cl"}, {"compound_id": 3247199, "pref_name": "ISOEUGENOL", "inchikey": "BJIOGJUNALELMI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3", "smiles": "Oc1ccc(cc1OC)C=CC"}, {"compound_id": 3227283, "pref_name": "1-BROMO-4-FLUORO-2-NITROBENZENE", "inchikey": "XRXNWKIKQFEOGO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3BrFNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H", "smiles": "O=[N+]([O-])C1=CC(F)=CC=C1Br"}, {"compound_id": 3224592, "pref_name": "NOLINIUM BROMIDE", "inchikey": "MTFYFZDTISVQRR-UHFFFAOYSA-O", "inchi": "InChI=1S/C15H10Cl2N2/c16-14-5-4-11(10-15(14)17)18-12-6-8-19-7-2-1-3-13(19)9-12/h1-10H/p+1", "smiles": "[Br-].Clc1ccc(Nc2cc[n+]3ccccc3c2)cc1Cl"}, {"compound_id": 3444142, "pref_name": "(2R,3R,4R)-2-(HYDROXYMETHYL)-6-((4-(PROP-1-EN-2-YL)CYCLOHEXYL)METHOXY)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL", "inchikey": "MONAHUOUARCHLM-VMYCIJOGSA-N", "inchi": "InChI=1S/C16H28O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h10-20H,1,3-8H2,2H3/t10?,11-,12-,13+,14-,15?,16?/m1/s1", "smiles": "CC(=C)C1CCC(COC2O[C@H](CO)[C@H](O)[C@@H](O)C2O)CC1"}, {"compound_id": 3210010, "pref_name": "PHENOL, 2,2'-METHYLENEBIS[4,6-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "LXWZXEJDKYWBOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H44O2/c1-26(2,3)20-14-18(24(30)22(16-20)28(7,8)9)13-19-15-21(27(4,5)6)17-23(25(19)31)29(10,11)12/h14-17,30-31H,13H2,1-12H3", "smiles": "CC(C)(C)c1cc(Cc2c(O)c(cc(c2)C(C)(C)C)C(C)(C)C)c(O)c(c1)C(C)(C)C"}, {"compound_id": 2126027, "pref_name": "BMS-817399", "inchikey": "GTDPZONCGOCXOD-JPYJTQIMSA-N", "inchi": "InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/m1/s1", "smiles": "CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1"}, {"compound_id": 3218991, "pref_name": "1-(3,5-DICHLOROPHENYL)-3-(METHOXYMETHYL)PYRROLIDINE-2,5-DIONE", "inchikey": "GKRWQTZYSYFMOV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11Cl2NO3/c1-18-6-7-2-11(16)15(12(7)17)10-4-8(13)3-9(14)5-10/h3-5,7H,2,6H2,1H3", "smiles": "O=C1N(C(=O)C(COC)C1)C=2C=C(Cl)C=C(Cl)C2"}, {"compound_id": 3456730, "pref_name": "(S)-6-ACETOXY-2,3-DIMETHOXYPHENANTHRO[9,10-B]INDOLIZIDINE", "inchikey": "KAGYJISPOFYUGD-HNNXBMFYSA-N", "inchi": "InChI=1S/C24H25NO4/c1-14(26)29-16-6-7-17-19(10-16)21-12-24(28-3)23(27-2)11-20(21)18-9-15-5-4-8-25(15)13-22(17)18/h6-7,10-12,15H,4-5,8-9,13H2,1-3H3/t15-/m0/s1", "smiles": "COc1cc2c3C[C@@H]4CCCN4Cc3c5ccc(OC(=O)C)cc5c2cc1OC"}, {"compound_id": 3441023, "pref_name": "3-(2-METHYLPHENYL)PROPANOIC ACID", "inchikey": "JIRKNEAMPYVPTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)", "smiles": "Cc1ccccc1CCC(=O)O"}, {"compound_id": 2319582, "pref_name": "IRSOGLADINE", "inchikey": "ATCGGEJZONJOCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)", "smiles": "Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1"}, {"compound_id": 2321224, "pref_name": "MISONIDAZOLE", "inchikey": "OBBCSXFCDPPXOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3", "smiles": "COCC(O)Cn1ccnc1[N+](=O)[O-]"}, {"compound_id": 3241411, "pref_name": "DIMETHYL PYRIDINE-3,5-DICARBOXYLATE", "inchikey": "HDTNLHHNQYBOHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-13-8(11)6-3-7(5-10-4-6)9(12)14-2/h3-5H,1-2H3", "smiles": "COC(=O)c1cc(cnc1)C(=O)OC"}, {"compound_id": 3446092, "pref_name": "3-(BIPHENYL-4-YL)-1-(THIOPHEN-2-YL)PROP-2-EN-1-ONE", "inchikey": "PUBVTYYUBAGESR-JLHYYAGUSA-N", "inchi": "InChI=1S/C19H14OS/c20-18(19-7-4-14-21-19)13-10-15-8-11-17(12-9-15)16-5-2-1-3-6-16/h1-14H/b13-10+", "smiles": "O=C(\\C=C\\c1ccc(cc1)c2ccccc2)c3cccs3"}, {"compound_id": 3260433, "pref_name": "4-[(2-METHYL-3-FURYL)THIO]NONAN-5-ONE", "inchikey": "PEYZZTQOVLTVHN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2S/c1-4-6-8-12(15)14(7-5-2)17-13-9-10-16-11(13)3/h9-10,14H,4-8H2,1-3H3", "smiles": "O=C(CCCC)C(SC=1C=COC1C)CCC"}, {"compound_id": 3437984, "pref_name": "5-(5-CHLORO-3-METHYL-1-PHENYLPYRAZOL-4-YL)METHYLENE-2,4,6-PYRIMIDINETRIONE", "inchikey": "DOPVWQNLTQZFBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN4O3/c1-8-10(7-11-13(21)17-15(23)18-14(11)22)12(16)20(19-8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,17,18,21,22,23)", "smiles": "Cc1nn(c(Cl)c1C=C2C(=O)NC(=O)NC2=O)c3ccccc3"}, {"compound_id": 3238582, "pref_name": "NARIGENIN 7-O-GLUCURONIDE", "inchikey": "BDCRTIDKZGEVEN-DNPGXZAYSA-N", "inchi": "InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21+/m0/s1", "smiles": "c1cc(ccc1C1CC(=O)c2c(cc(cc2O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O"}, {"compound_id": 3431020, "pref_name": "NOOTKATONE", "inchikey": "WTOYNNBCKUYIKC-JMSVASOKSA-N", "inchi": "InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1", "smiles": "C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(=C)C"}, {"compound_id": 3203479, "pref_name": "17BETA-HYDROXY-17-(3-HYDROXY-1-PROPYNYL)ANDROST-4-ENE-3-ONE", "inchikey": "GBFFSHZRGVVSDW-GUCLMQHLSA-N", "inchi": "InChI=1S/C22H30O3/c1-20-10-6-16(24)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21,25)9-3-13-23/h14,17-19,23,25H,4-8,10-13H2,1-2H3/t17-,18+,19+,20+,21+,22+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2(O)C#CCO"}, {"compound_id": 3229037, "pref_name": "C14 ALCOHOL, 6 EO, 5 PO", "inchikey": "KMUNYVXXZDPKLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H84O12/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-48-32-37(2)50-34-39(4)52-36-41(6)53-35-40(5)51-33-38(3)49-31-30-47-29-28-46-27-26-45-25-24-44-23-22-43-21-19-42/h37-42H,7-36H2,1-6H3", "smiles": "CCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3454885, "pref_name": "N2-(2,5-DIMETHYLPHENYL)-5,6-DIMETHYL-N3,N3-DIPENTYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "HMNCZNYZRHLQNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H38N4O2/c1-7-9-11-15-30(16-12-10-8-2)26(32)24-23(27-20(5)21(6)28-24)25(31)29-22-17-18(3)13-14-19(22)4/h13-14,17H,7-12,15-16H2,1-6H3,(H,29,31)", "smiles": "CCCCCN(CCCCC)C(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3202563, "pref_name": "3-HYDROXYGUANFACINE GLUCURONIDE", "inchikey": "AUDUMKPECIWTMB-ZAOAHOKWSA-N", "inchi": "InChI=1S/C15H17Cl2N3O9/c16-7-3(1-6(22)20-15(18)19)8(17)5(2-4(7)21)28-14-11(25)9(23)10(24)12(29-14)13(26)27/h2,9-12,14,21,23-25H,1H2,(H,26,27)(H4,18,19,20,22)/t9-,10-,11+,12-,14?/m0/s1", "smiles": "C(c1c(c(cc(c1Cl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)Cl)C(=NC(=N)N)O"}, {"compound_id": 3452775, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(2-(4-(DIMETHYLAMINO)PHENYL)ACETAMIDO)PROPANETHIOATE", "inchikey": "PCGVIBYXGISXAP-LEWJYISDSA-N", "inchi": "InChI=1S/C28H32N2O2S/c1-20(18-22-10-14-25(15-11-22)24-8-6-5-7-9-24)33-28(32)21(2)29-27(31)19-23-12-16-26(17-13-23)30(3)4/h5-17,20-21H,18-19H2,1-4H3,(H,29,31)/t20-,21+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)Cc3ccc(cc3)N(C)C"}, {"compound_id": 3459994, "pref_name": "(2Z,4Z)-N-(4-ETHYLPHENYL)-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "CHLYSOVFOIOJBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4S/c1-3-14-7-9-17(10-8-14)22-20-24-21-12-16-11-15-6-4-5-13(2)18(15)23-19(16)25-20/h4-12H,3H2,1-2H3,(H,22,24)", "smiles": "CCc1ccc(NC2=NN=Cc3cc4cccc(C)c4nc3S2)cc1"}, {"compound_id": 3449459, "pref_name": "3-METHYL-4-[(1,2,4-TRIAZOL-1-YL)METHYL]FUROXAN", "inchikey": "FLQLUWAZKFWISK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5O2/c1-5-6(9-13-11(5)12)2-10-4-7-3-8-10/h3-4H,2H2,1H3", "smiles": "Cc1c(Cn2cncn2)no[n+]1[O-]"}, {"compound_id": 3232581, "pref_name": "8'-APO-BETA, PSI-CAROTENOID ACID, ETHYL ESTER", "inchikey": "GIRXTOSJOKKBHO-BQTUIHPCSA-N", "inchi": "InChI=1S/C32H44O2/c1-9-34-31(33)29(6)20-13-19-26(3)16-11-10-15-25(2)17-12-18-27(4)22-23-30-28(5)21-14-24-32(30,7)8/h10-13,15-20,22-23H,9,14,21,24H2,1-8H3/b11-10+,17-12+,19-13+,23-22+,25-15+,26-16+,27-18+,29-20+", "smiles": "CCOC(=O)C(/C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C"}, {"compound_id": 3436333, "pref_name": "4-[1-BENZYL-2-(METHYLTHIO)-1H-IMIDAZOL-5-YL]-6-METHYL-2-OXO-N-(PYRIDIN-2-YL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "BJQILYRVLAHTIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N6O2S/c1-14-18(20(29)26-17-10-6-7-11-23-17)19(27-21(30)25-14)16-12-24-22(31-2)28(16)13-15-8-4-3-5-9-15/h3-12,19H,13H2,1-2H3,(H,23,26,29)(H2,25,27,30)", "smiles": "CSc1ncc(C2NC(=O)NC(=C2C(=O)Nc3ccccn3)C)n1Cc4ccccc4"}, {"compound_id": 3442323, "pref_name": "(E/Z)-METHYL(1S,3S)-3-[2-(2-CHLOROPHENYL)ETHEN-1-YL]-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "AQRUOPDBSTYSBA-WCQYABFASA-N", "inchi": "InChI=1S/C15H17ClO2/c1-15(2)11(13(15)14(17)18-3)9-8-10-6-4-5-7-12(10)16/h4-9,11,13H,1-3H3/t11-,13+/m0/s1", "smiles": "COC(=O)[C@H]1[C@H](\\C=C\\c2ccccc2Cl)C1(C)C"}, {"compound_id": 3241547, "pref_name": "1,4-DICHLORO-1,1,2,2,3,3,4,4-OCTAFLUOROBUTANE", "inchikey": "LGBGVSJBKFDYKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Cl2F8/c5-3(11,12)1(7,8)2(9,10)4(6,13)14", "smiles": "FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)Cl"}, {"compound_id": 3240330, "pref_name": "1,3-BENZENEDISULFONIC ACID, 1,3-DIHYDRAZIDE", "inchikey": "LDVAXRWOGUHMKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N4O4S2/c7-9-15(11,12)5-2-1-3-6(4-5)16(13,14)10-8/h1-4,9-10H,7-8H2", "smiles": "NNS(=O)(=O)c1cc(ccc1)S(=O)(=O)NN"}, {"compound_id": 3208818, "pref_name": "NPEO5-SO4", "inchikey": "FEODFOVQSHKNKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H44O9S/c1-2-3-4-5-6-7-8-9-24-10-12-25(13-11-24)33-22-20-31-18-16-29-14-15-30-17-19-32-21-23-34-35(26,27)28/h10-13H,2-9,14-23H2,1H3,(H,26,27,28)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOc1ccc(cc1)CCCCCCCCC"}, {"compound_id": 3201090, "pref_name": "5-[2-(METHYLTHIO)ETHYL]-3-PHENYL-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "KALSXWPXUWRLOH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14N2OS2/c1-17-8-7-10-11(15)14(12(16)13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)", "smiles": "O=C1N(C=2C=CC=CC2)C(=S)NC1CCSC"}, {"compound_id": 2319744, "pref_name": "MITAPIVAT", "inchikey": "XAYGBKHKBBXDAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2", "smiles": "O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1"}, {"compound_id": 3214856, "pref_name": "1,2,3,6,7,8-HEXAHYDROPYRENE", "inchikey": "MBAIEZXRGAOPKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h7-10H,1-6H2", "smiles": "C1Cc2ccc3CCCc4ccc(C1)c2c34"}, {"compound_id": 3454980, "pref_name": "(E)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANO-N,3-DIMETHYLBUTANIMIDAMIDE", "inchikey": "GXLQBBNIJFXJIU-GHRIWEEISA-N", "inchi": "InChI=1S/C13H17ClN4/c1-10(2)6-13(17-9-15)18(3)8-11-4-5-12(14)16-7-11/h4-5,7,10H,6,8H2,1-3H3/b17-13+", "smiles": "CC(C)C\\C(=N/C#N)\\N(C)Cc1ccc(Cl)nc1"}, {"compound_id": 3227721, "pref_name": "4-BROMO-2-CHLORO-1-FLUOROBENZENE", "inchikey": "CJTIWGBQCVYTQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrClF/c7-4-1-2-6(9)5(8)3-4/h1-3H", "smiles": "Fc1ccc(Br)cc1Cl"}, {"compound_id": 3208701, "pref_name": "2-NITROETHANOL", "inchikey": "KIPMDPDAFINLIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2", "smiles": "OCC[N+](=O)[O-]"}, {"compound_id": 3201682, "pref_name": "[3S-(3A,4\u00df,21\u00df)]-14-ETHYL-13-FORMYL-21-(METHOXYCARBONYL)-4,8,18-TRIMETHYL-20-OXO-9-VINYLPHORBINE-3-PROPIONIC ACID", "inchikey": "AQJZOYUAIGQOPF-NEAMJGBCSA-N", "inchi": "InChI=1S/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,36-37H,1,8-10H2,2-6H3,(H,41,42)/b22-11-,23-11?,24-12-,25-13-,26-12?,27-13?,32-30-/t16-,20-,31+/m0/s1", "smiles": "CCc1c2[nH]c(cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c5[C@@H](C(=O)OC)C(=O)c6c(C)c(c2)nc56)c(C)c3C=C)c1C=O"}, {"compound_id": 3228863, "pref_name": "2-(TRIFLUOROMETHYL)BENZYLIC ALCOHOL", "inchikey": "TWQNSHZTQSLJEE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2", "smiles": "FC(F)(F)C=1C=CC=CC1CO"}, {"compound_id": 3442514, "pref_name": "4,5,7-TRIMETHYL-2H-CHROMEN-2-ONE", "inchikey": "PUBIEFXQKSKEBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O2/c1-7-4-8(2)12-9(3)6-11(13)14-10(12)5-7/h4-6H,1-3H3", "smiles": "CC1=CC(=O)Oc2cc(C)cc(C)c12"}, {"compound_id": 3254539, "pref_name": "N-(2-BENZOYL-4-CHLOROPHENYL)-2-BROMO-N-METHYLACETAMIDE", "inchikey": "ATRGENZZRLPDFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13BrClNO2/c1-19(15(20)10-17)14-8-7-12(18)9-13(14)16(21)11-5-3-2-4-6-11/h2-9H,10H2,1H3", "smiles": "CN(C(=O)CBr)c1c(cc(Cl)cc1)C(=O)c1ccccc1"}, {"compound_id": 3235679, "pref_name": "PENTAN-1-AMINE", "inchikey": "DPBLXKKOBLCELK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3", "smiles": "CCCCCN"}, {"compound_id": 3247631, "pref_name": "ACETIS ACID, 2,4-DICHLOROPHENOXY-, 2-BUTOXYPROPYL ESTER", "inchikey": "WMEYEJLFPRLQAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20Cl2O4/c1-3-4-7-19-9-11(2)21-15(18)10-20-14-6-5-12(16)8-13(14)17/h5-6,8,11H,3-4,7,9-10H2,1-2H3", "smiles": "CCCCOCC(C)OC(=O)COc1ccc(cc1Cl)Cl"}, {"compound_id": 3241247, "pref_name": "(3S,3AR,4S,6S,6AR,7S,8S,9BS)-6- (ACETYLOXY)-2,3,3A,4,5,6,6A,7,8,9B-DECAHYDRO-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-8-[[(2Z)-2-METHYL-1-OXO-2-BUTENYL]OXY]-2-OXO-4-(1-OXOBUTOXY)AZULENO[4,5-B]FURAN-7-YL OCTANOATE", "inchikey": "IXFPJGBNCFXKPI-FSIHEZPISA-N", "inchi": "InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1", "smiles": "CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(/C)=CC)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC)C"}, {"compound_id": 3206098, "pref_name": "(4-CHLOROPHENYL)METHYLCYANAMIDE", "inchikey": "QTKZRFLGAGOIBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClN2/c9-8-3-1-7(2-4-8)5-11-6-10/h1-4,11H,5H2", "smiles": "Clc1ccc(CNC#N)cc1"}, {"compound_id": 3456980, "pref_name": "1-(4-CHLORO-2-FLUORO-5-(METHOXYMETHYL)PHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "VRADHJSJDJFKLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClF3N3O2/c1-6-17-19(12(20)18(6)11(15)16)10-3-7(5-21-2)8(13)4-9(10)14/h3-4,11H,5H2,1-2H3", "smiles": "COCc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl"}, {"compound_id": 3245245, "pref_name": "NORBORN-5-EN-2-YL PHENYL KETONE", "inchikey": "RMHYEJKELLBHSV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O/c15-14(11-4-2-1-3-5-11)13-9-10-6-7-12(13)8-10/h1-7,10,12-13H,8-9H2", "smiles": "O=C(C=1C=CC=CC1)C2CC3C=CC2C3"}, {"compound_id": 3437764, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(THIOPHEN-2-YL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "OZXTWCVYNXZVHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O7S3/c1-3-26-17(21)15-13(11-7-5-9-28-11)20(19-23)14(12-8-6-10-29-12)16(30(15,24)25)18(22)27-4-2/h5-10,13-16H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2cccs2)c3cccs3"}, {"compound_id": 3439210, "pref_name": "2-(3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2HCHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-4-OXO-THIAZOLIDIN-2-YL)-BENZOIC ACID", "inchikey": "UMWDTYBRJAVVTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H26N6O6S/c1-17-14-26(39)43-24-15-20(12-13-21(17)24)42-31-34-29(33-30(35-31)36(2)3)32-18-8-10-19(11-9-18)37-25(38)16-44-27(37)22-6-4-5-7-23(22)28(40)41/h4-15,27H,16H2,1-3H3,(H,40,41)(H,32,33,34,35)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SCC3=O)c4ccccc4C(=O)O)nc(Oc5ccc6C(=CC(=O)Oc6c5)C)n1"}, {"compound_id": 3253333, "pref_name": "FORMOCORTAL", "inchikey": "QNXUUBBKHBYRFW-QWAPGEGQSA-N", "inchi": "InChI=1/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3", "smiles": "O=CC1=C2C=C(OCCCl)CCC2(C)C3(F)C(O)CC4(C)C(CC5OC(OC54C(=O)COC(=O)C)(C)C)C3C1"}, {"compound_id": 3258435, "pref_name": "3,3,5-TRIMETHYLHEXYL ACETATE", "inchikey": "GLSWNDHZBIBVLB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-9(2)8-11(4,5)6-7-13-10(3)12/h9H,6-8H2,1-5H3", "smiles": "O=C(OCCC(C)(C)CC(C)C)C"}, {"compound_id": 3441411, "pref_name": "1-BUTYLOXY-3-ETHOXYBENZENE", "inchikey": "TUODVWQLRUDGIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-3-5-9-14-12-8-6-7-11(10-12)13-4-2/h6-8,10H,3-5,9H2,1-2H3", "smiles": "CCCCOc1cccc(OCC)c1"}, {"compound_id": 3261485, "pref_name": "KARBUTILATE", "inchikey": "OWNAXTAAAQTBSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O3/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19)", "smiles": "CN(C)C(O)=Nc1cccc(OC(O)=NC(C)(C)C)c1"}, {"compound_id": 3453833, "pref_name": "N-(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YLCARBAMOYL)-4-((2-FLUOROETHOXY)METHYL)-3-METHYLISOTHIAZOLE-5-SULFONAMIDE", "inchikey": "GUDCWDHSZUYACK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17FN6O6S2/c1-7-8(6-26-5-4-14)9(27-19-7)28(22,23)20-11(21)15-10-16-12(24-2)18-13(17-10)25-3/h4-6H2,1-3H3,(H2,15,16,17,18,20,21)", "smiles": "COc1nc(NC(=O)NS(=O)(=O)c2snc(C)c2COCCF)nc(OC)n1"}, {"compound_id": 3200190, "pref_name": "11-TETRADECYN-1-OL", "inchikey": "ZAQQXTXRYPDIEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2,5-14H2,1H3", "smiles": "CCC#CCCCCCCCCCCO"}, {"compound_id": 3439044, "pref_name": "3-PHENYLCARBAMOYL-1-[(4-NITRO-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "QSNUOBMMQNUZQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O4.ClH/c25-19(21-17-8-10-18(11-9-17)24(27)28)14-23-12-4-5-15(13-23)20(26)22-16-6-2-1-3-7-16;/h1-13H,14H2,(H-,21,22,25,26);1H", "smiles": "[Cl-].[O-][N+](=O)c1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccccc3)cc1"}, {"compound_id": 3238466, "pref_name": "(2S)-1-(3-CHLOROPHENYL)-2-[(1-HYDROXY-2-METHYLPROPAN-2-YL)AMINO]PROPAN-1-ONE", "inchikey": "AKOAEVOSDHIVFX-VIFPVBQESA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-/m0/s1", "smiles": "C[C@@H](C(=O)c1cccc(c1)Cl)NC(C)(C)CO"}, {"compound_id": 3447826, "pref_name": "1-(2,3-DIHYDRO-1H-PYRROL-1-YL)-2-METHYLDEC-8-ENE-1,3-DIONE", "inchikey": "JGNMZTXDOHXIJQ-ONEGZZNKSA-N", "inchi": "InChI=1S/C15H23NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h3-4,8,11,13H,5-7,9-10,12H2,1-2H3/b4-3+", "smiles": "C\\C=C\\CCCCC(=O)C(C)C(=O)N1CCC=C1"}, {"compound_id": 3207210, "pref_name": "QUIZALOFOP\u00c2\u00a0METHYL", "inchikey": "YGHJGQYNECSZDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O4/c1-11(18(22)23-2)24-13-4-6-14(7-5-13)25-17-10-20-16-9-12(19)3-8-15(16)21-17/h3-11H,1-2H3", "smiles": "COC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1"}, {"compound_id": 3430063, "pref_name": "4',5-DIETHOXY-7-GEM-DIFLUOROMETHYLENATED GENISTEIN", "inchikey": "YHVPOZDXGINYJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F2O5/c1-3-24-13-7-5-12(6-8-13)15-11-26-17-10-14(27-20(21)22)9-16(25-4-2)18(17)19(15)23/h5-11,20H,3-4H2,1-2H3", "smiles": "CCOc1ccc(cc1)C2=COc3cc(OC(F)F)cc(OCC)c3C2=O"}, {"compound_id": 3208641, "pref_name": "NICOTINE 1-N-OXIDE", "inchikey": "RWFBQHICRCUQJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3", "smiles": "C[N+]1([O-])CCCC1c2cccnc2"}, {"compound_id": 3203969, "pref_name": "CHLOROPHYLL A", "inchikey": "CQIKWXUXPNUNDV-LNEMBWGDSA-N", "inchi": "InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28+,43-29?,44-28?,45-30?,46-29?,47-30-,52-50-/t32?,33?,37-,41-,51?/m0/s1", "smiles": "[Mg++].CCc1c(C)c2cc3[n-]c(cc4nc([C@@H](CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)[C@@H]4C)c5C(C(=O)OC)C(=O)c6c(C)c([n-]c56)cc1n2)c(C)c3C=C"}, {"compound_id": 3224834, "pref_name": "BENZOIC ACID, 3-CHLORO-2,4-DIHYDROXY-6-METHYL-, METHYL ESTER", "inchikey": "IDVMSOLGOULRNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO4/c1-4-3-5(11)7(10)8(12)6(4)9(13)14-2/h3,11-12H,1-2H3", "smiles": "COC(=O)c1c(C)cc(O)c(Cl)c1O"}, {"compound_id": 3430289, "pref_name": "SID103904305 ", "inchikey": "UUVMNPKFPGJBNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN6O/c1-27-17-11-23-10-16(18(17)19(22)26-27)12-5-7-14(8-6-12)24-20(28)25-15-4-2-3-13(21)9-15/h2-11H,1H3,(H2,22,26)(H2,24,25,28)", "smiles": "Cn1nc(N)c2c(cncc12)c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3"}, {"compound_id": 3259967, "pref_name": "6-CHLORO-1H-INDOLE", "inchikey": "YTYIMDRWPTUAHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H", "smiles": "Clc1ccc2cc[nH]c2c1"}, {"compound_id": 3193073, "pref_name": "BUTYLPARABEN", "inchikey": "QFOHBWFCKVYLES-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3", "smiles": "CCCCOC(=O)c1ccc(O)cc1"}, {"compound_id": 3224967, "pref_name": "298C84", "inchikey": "QSVGNDZSYQMMEG-JOCQHMNTSA-N", "inchi": "InChI=1S/C20H24O4/c1-20(2,11-21)13-9-7-12(8-10-13)16-17(22)14-5-3-4-6-15(14)18(23)19(16)24/h3-6,12-13,21,24H,7-11H2,1-2H3/t12-,13-", "smiles": "CC(C)(CO)[C@H]1CC[C@@H](CC1)C1=C(C(=O)c2ccccc2C1=O)O"}, {"compound_id": 3213315, "pref_name": "1-OCTANESULFONIC-2-SULFINIC ACID", "inchikey": "JXMDJDMGDMZUQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O5S2/c1-2-3-4-5-6-8(14(9)10)7-15(11,12)13/h8H,2-7H2,1H3,(H,9,10)(H,11,12,13)", "smiles": "CCCCCCC(CS(=O)(=O)O)S(=O)O"}, {"compound_id": 3453361, "pref_name": "N-(2,6-DICHLORO-4-NITROPHENYL)-2-METHYL-5-NITROBENZENESULFONAMIDE", "inchikey": "MUXFZNFDJGUEAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2N3O6S/c1-7-2-3-8(17(19)20)6-12(7)25(23,24)16-13-10(14)4-9(18(21)22)5-11(13)15/h2-6,16H,1H3", "smiles": "Cc1ccc(cc1S(=O)(=O)Nc2c(Cl)cc(cc2Cl)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3445745, "pref_name": "ETHYL 3-(3-BENZYL-1-(3,5-DIMETHYLHEXYL)UREIDO)-3-((5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "FCBNKNKXRANOJE-NVAZSIGUSA-N", "inchi": "InChI=1S/C29H46N2O7/c1-8-35-23(32)17-22(24-25(34-7)26-27(36-24)38-29(5,6)37-26)31(15-14-20(4)16-19(2)3)28(33)30-18-21-12-10-9-11-13-21/h9-13,19-20,22,24-27H,8,14-18H2,1-7H3,(H,30,33)/t20?,22?,24-,25+,26-,27-/m1/s1", "smiles": "CCOC(=O)CC([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N(CCC(C)CC(C)C)C(=O)NCc3ccccc3"}, {"compound_id": 3440845, "pref_name": "5-[3-CHLORO-5-(4-TRIFLUOROMETHYLPHENYL)THIOPHEN-2-YL}-3-(2,6-DIFLUOROPHENYL)-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "WRBJDFDAGQTVQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11ClF5N3S/c1-29-19(27-18(28-29)16-13(22)3-2-4-14(16)23)17-12(21)9-15(30-17)10-5-7-11(8-6-10)20(24,25)26/h2-9H,1H3", "smiles": "Cn1nc(nc1c2sc(cc2Cl)c3ccc(cc3)C(F)(F)F)c4c(F)cccc4F"}, {"compound_id": 3222193, "pref_name": "[(4-CHLOROPHENYL)AMINO]ACETONITRILE", "inchikey": "VTYDEWDXIBGHMP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7ClN2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,11H,6H2", "smiles": "N#CCNC1=CC=C(Cl)C=C1"}, {"compound_id": 3239894, "pref_name": "WY 50324", "inchikey": "HPFLVTSWRFCPCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)", "smiles": "[H+].[Cl-].O=C(NCCN1CCN(CC1)c2ncccn2)C34CC5CC(CC(C5)C3)C4"}, {"compound_id": 2323617, "pref_name": "SIBOFIMLOC", "inchikey": "SFHMWDMKUYVSQJ-VECBPBMLSA-N", "inchi": "InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1", "smiles": "CC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12"}, {"compound_id": 3196524, "pref_name": "3-PHENYL-3-PROPYLGLUTARIC ACID", "inchikey": "VVYCAUXALDXXBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O4/c1-2-8-14(9-12(15)16,10-13(17)18)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,16)(H,17,18)", "smiles": "CCCC(CC(=O)O)(CC(=O)O)c1ccccc1"}, {"compound_id": 3434104, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-ETHOXY-N,1-DIMETHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "MCBBXWFPMNXHAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClN4O3/c1-4-23-14-8-6-12(20(21)22)15(19(14)3)18(2)10-11-5-7-13(16)17-9-11/h5,7,9,14H,4,6,8,10H2,1-3H3", "smiles": "CCOC1CCC(=C(N(C)Cc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3217593, "pref_name": "3-METHYLGLUTACONIC ACID", "inchikey": "WKRBKYFIJPGYQC-DUXPYHPUSA-N", "inchi": "InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+", "smiles": "[H]C(C(O)=O)=C(C)CC(O)=O;CC(/CC(O)=O)=CC(O)=O"}, {"compound_id": 3456733, "pref_name": "(R)-6-PROPARGYLOXY-2,3-DIMETHOXYPHENANTHRO[9,10-B]-INDOLIZIDINE", "inchikey": "NWWYHYOOOGERPY-MRXNPFEDSA-N", "inchi": "InChI=1S/C25H25NO3/c1-4-10-29-17-7-8-18-20(12-17)22-14-25(28-3)24(27-2)13-21(22)19-11-16-6-5-9-26(16)15-23(18)19/h1,7-8,12-14,16H,5-6,9-11,15H2,2-3H3/t16-/m1/s1", "smiles": "COc1cc2c3C[C@H]4CCCN4Cc3c5ccc(OCC#C)cc5c2cc1OC"}, {"compound_id": 3200708, "pref_name": "ETHYL N-(5-CHLORO-2-METHYLPHENYL)CARBAMATE", "inchikey": "FKJCSEQGMDKMPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO2/c1-3-14-10(13)12-9-6-8(11)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,12,13)", "smiles": "CCOC(=O)Nc1cc(Cl)ccc1C"}, {"compound_id": 3193442, "pref_name": "METHYL(6-METHYL-2-PYRIDYLMETHYL)AMINE", "inchikey": "NQMUUQGZZLWYGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-7-4-3-5-8(10-7)6-9-2/h3-5,9H,6H2,1-2H3", "smiles": "CNCc1nc(C)ccc1"}, {"compound_id": 3212123, "pref_name": "(2-ACETYL-4-HYDROXY-5-METHOXYPHENYL) HYDROGEN SULFATE", "inchikey": "APWOIKVWJRZADY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O7S/c1-5(10)6-3-7(11)9(15-2)4-8(6)16-17(12,13)14/h3-4,11H,1-2H3,(H,12,13,14)", "smiles": "CC(=O)c1cc(c(cc1OS(=O)(=O)O)OC)O"}, {"compound_id": 3204858, "pref_name": "(IODOMETHYL)TRIMETHYLSILANE", "inchikey": "VZNYXGQMDSRJAL-UHFFFAOYSA-N", "inchi": "InChI=1/C4H11ISi/c1-6(2,3)4-5/h4H2,1-3H3", "smiles": "IC[Si](C)(C)C"}, {"compound_id": 3434327, "pref_name": "(Z)-2-CHLORO-5-((2-(2-(5-METHYLFURAN-2-YL)-1-NITROVINYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)PYRIDINE HYDROCHLORIC ACID SALT", "inchikey": "ZWRNOUDXIPZOIK-ZXDBEMHSSA-N", "inchi": "InChI=1S/C16H15ClN4O3.ClH/c1-11-2-4-13(24-11)8-14(21(22)23)16-18-6-7-20(16)10-12-3-5-15(17)19-9-12;/h2-5,8-9H,6-7,10H2,1H3;1H/b14-8-;", "smiles": "Cl.Cc1oc(\\C=C(\\C2=NCCN2Cc3ccc(Cl)nc3)/[N+](=O)[O-])cc1"}, {"compound_id": 3237204, "pref_name": "1,1-DIMETHOXY-2-METHYLUNDECANE", "inchikey": "NJXYRZMLVYMJHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O2/c1-5-6-7-8-9-10-11-12-13(2)14(15-3)16-4/h13-14H,5-12H2,1-4H3", "smiles": "CCCCCCCCCC(C)C(OC)OC"}, {"compound_id": 3201446, "pref_name": "2-CHLOROBUTYRONITRILE", "inchikey": "WTDNWEITCUMXGW-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6ClN/c1-2-4(5)3-6/h4H,2H2,1H3", "smiles": "N#CC(Cl)CC"}, {"compound_id": 3250332, "pref_name": "1,5-DIHYDROXYANTHRAQUINONE", "inchikey": "JPICKYUTICNNNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H", "smiles": "O=C2c1c(cccc1O)C(=O)c3c2cccc3O"}, {"compound_id": 3454604, "pref_name": "4-CHLORO-N-(3-METHOXY-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "ZKDDFDDQXVCERJ-FMIVXFBMSA-N", "inchi": "InChI=1S/C10H10ClN3OS/c1-14-10(15-2)13-9(16-14)12-8-5-3-7(11)4-6-8/h3-6H,1-2H3/b12-9+", "smiles": "COC1=N\\C(=N/c2ccc(Cl)cc2)\\SN1C"}, {"compound_id": 3234097, "pref_name": "OCTADECANAMIDE, N-[2-[(2-HYDROXYETHYL)AMINO]ETHYL]-", "inchikey": "KWTFEBYZFYIHFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-18-23-20-21-25/h23,25H,2-21H2,1H3,(H,24,26)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCNCCO"}, {"compound_id": 3221478, "pref_name": "2-CHLORO-4-NITROBENZANILIDE", "inchikey": "HKFKBQGYOFOVFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2O3/c14-12-8-10(16(18)19)6-7-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)", "smiles": "[O-][N+](=O)c1cc(Cl)c(cc1)C(=O)Nc1ccccc1"}, {"compound_id": 3440159, "pref_name": "3-(PHENYL)-5-(2-METHYLPHENYL)AMINO-6-(2-METHOXYPHENYL)THIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "HQNNFWGUKAVZIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4O3S2/c1-31-19-14-8-6-12-17(19)26-24-27-22-21(34-25(33)28(22)16-10-4-3-5-11-16)23(30)29(24)18-13-7-9-15-20(18)32-2/h3-15H,1-2H3,(H,26,27)", "smiles": "COc1ccccc1NC2=NC3=C(SC(=S)N3c4ccccc4)C(=O)N2c5ccccc5OC"}, {"compound_id": 3210305, "pref_name": "3 BETA,17 BETA-DIHYDROXYANDROST-5-EN-16-ONE", "inchikey": "AKRBLZKRYPEVIK-PEMPUTJUSA-N", "inchi": "InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-15,17,20,22H,4-10H2,1-2H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC(=O)[C@@H]2O"}, {"compound_id": 3228327, "pref_name": "PYTAMINE", "inchikey": "NDOLHPQPHFXYLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O/c1-5-16-10-9-11-17(6-2)19(16)20(23-15-14-22(3)4)18-12-7-8-13-21-18/h7-13,20H,5-6,14-15H2,1-4H3", "smiles": "CCc1cccc(CC)c1C(OCCN(C)C)c2ccccn2"}, {"compound_id": 3202924, "pref_name": "7-(\u00df-D-GALACTOPYRANOSYLOXY)-4-METHYL-2H-1-BENZOPYRAN-2-ONE", "inchikey": "YUDPTGPSBJVHCN-DZQJYWQESA-N", "inchi": "InChI=1/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3", "smiles": "CC1=CC(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12"}, {"compound_id": 3452953, "pref_name": "2-((1-(4-(2-METHYL-4-(4-METHYLBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "FBWCNGJSBULFRN-MGIPQFLWSA-N", "inchi": "InChI=1S/C23H21N5O2S/c1-14-4-6-17(7-5-14)12-20-22(30)28(16(3)24-20)19-10-8-18(9-11-19)15(2)26-27-23-25-21(29)13-31-23/h4-12H,13H2,1-3H3,(H,25,27,29)/b20-12-,26-15+", "smiles": "C\\C(=N/N=C\\1/NC(=O)CS1)\\c2ccc(cc2)N3C(=N\\C(=C/c4ccc(C)cc4)\\C3=O)C"}, {"compound_id": 3449668, "pref_name": "(Z)-2,8,8-TRIBROMO-1,7-DICHLORO-2,6-DIMETHYLOCT-5-EN-3-YL ACETATE", "inchikey": "DTCZNJROCVEBBU-DAXSKMNVSA-N", "inchi": "InChI=1S/C12H17Br3Cl2O2/c1-7(10(17)11(13)14)4-5-9(19-8(2)18)12(3,15)6-16/h4,9-11H,5-6H2,1-3H3/b7-4-", "smiles": "CC(=O)OC(C\\C=C(\\C)/C(Cl)C(Br)Br)C(C)(Br)CCl"}, {"compound_id": 3216973, "pref_name": "DIBROMOPROPAMIDINE DIISETHIONATE", "inchikey": "GMJFVGRUYJHMCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18Br2N4O2.C2H6O4S/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19;3-1-2-7(4,5)6/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23);3H,1-2H2,(H,4,5,6)", "smiles": "NC(=N)c1ccc(OCCCOc2ccc(cc2Br)C(N)=N)c(Br)c1.OCC[S](O)(=O)=O"}, {"compound_id": 3459722, "pref_name": "6-AMINO-4-(3-METHOXYPHENYL)-1-PHENYL-3-(TRIFLUOROMETHYL)-1,4-DIHYDROPYRANO[2,3-C]PYRAZOLE-5-CAROBONITRILE", "inchikey": "HZQVIAZQUUXFBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15F3N4O2/c1-29-14-9-5-6-12(10-14)16-15(11-25)19(26)30-20-17(16)18(21(22,23)24)27-28(20)13-7-3-2-4-8-13/h2-10,16H,26H2,1H3", "smiles": "COc1cccc(c1)C2C(=C(N)Oc3c2c(nn3c4ccccc4)C(F)(F)F)C#N"}, {"compound_id": 2123142, "pref_name": "BARIUM SULFATE", "inchikey": "TZCXTZWJZNENPQ-UHFFFAOYSA-L", "inchi": "InChI=1S/Ba.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "smiles": "O=S(=O)([O-])[O-].[Ba+2]"}, {"compound_id": 2320532, "pref_name": "ML-246", "inchikey": "WSMXAUJFLWRPNT-DIVCQZSQSA-N", "inchi": "InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2/t25-,26-", "smiles": "N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1[C@H]1CC[C@H](O)CC1"}, {"compound_id": 3454180, "pref_name": "2-METHOXY-N-METHYL-2-(3-(M-TOLYLOXYMETHYL)PHENYL)ACETAMIDE", "inchikey": "BAIVSXFDQZZVQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO3/c1-13-6-4-9-16(10-13)22-12-14-7-5-8-15(11-14)17(21-3)18(20)19-2/h4-11,17H,12H2,1-3H3,(H,19,20)", "smiles": "CNC(=O)C(OC)c1cccc(COc2cccc(C)c2)c1"}, {"compound_id": 3246056, "pref_name": "3,16-DIHYDROXYANDROST-5-EN-17-ONE", "inchikey": "QQIVKFZWLZJXJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3", "smiles": "CC12CCC(CC1=CCC1C2CCC2(C)C1CC(C2=O)O)O"}, {"compound_id": 3258486, "pref_name": "1-(1-CYCLOHEXEN-1-YL)-5-ETHYLBARBITURIC ACID", "inchikey": "LJCNUGBNIVRARQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O3/c1-2-9-10(15)13-12(17)14(11(9)16)8-6-4-3-5-7-8/h6,9H,2-5,7H2,1H3,(H,13,15,17)", "smiles": "O=C1NC(=O)C(C(=O)N1C2=CCCCC2)CC"}, {"compound_id": 3240219, "pref_name": "FLUVOXAMINO ACID", "inchikey": "GCSLDHTZSDNYEC-CPNJWEJPSA-N", "inchi": "InChI=1S/C14H19F3N2O2/c15-14(16,17)12-6-4-11(5-7-12)13(3-1-2-9-20)19-21-10-8-18/h4-7,20H,1-3,8-10,18H2/b19-13+", "smiles": "C1=CC(=CC=C1C(=NOCCN)CCCCO)C(F)(F)F"}, {"compound_id": 3243250, "pref_name": "CHANOCLAVINE", "inchikey": "SAHHMCVYMGARBT-HEESEWQSSA-N", "inchi": "InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1", "smiles": "CN[C@@H]1CC2=CNC3=CC=CC([C@H]1C=C(/C)CO)=C23"}, {"compound_id": 3204098, "pref_name": "PYRANTHRENE", "inchikey": "LNKHTYQPVMAJSF-UHFFFAOYSA-N", "inchi": "InChI=1/C30H16/c1-3-7-23-17(5-1)13-19-9-11-22-16-26-24-8-4-2-6-18(24)14-20-10-12-21-15-25(23)27(19)29(22)30(21)28(20)26/h1-16H", "smiles": "C=1C=CC2=C(C1)C=C3C=CC4=CC=5C=6C=CC=CC6C=C7C=CC8=CC2=C3C4=C8C75"}, {"compound_id": 3456501, "pref_name": "N-(5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YLCARBAMOTHIOYL)-2-(4-NITROPHENOXY)ACETAMIDE", "inchikey": "BTSMWWASFKZGAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5O6S/c1-27-13-6-2-11(3-7-13)16-21-22-17(29-16)20-18(30)19-15(24)10-28-14-8-4-12(5-9-14)23(25)26/h2-9H,10H2,1H3,(H2,19,20,22,24,30)", "smiles": "COc1ccc(cc1)c2oc(NC(=S)NC(=O)COc3ccc(cc3)[N+](=O)[O-])nn2"}, {"compound_id": 3245840, "pref_name": "BICYCLO(3.1.0)HEXAN-3-OL, 4-METHYLENE-1-(1-METHYLETHYL)-, ACETATE, (1ALPHA,3BETA,5ALPHA)-", "inchikey": "PBWRFXQNNGSAQG-UTUOFQBUSA-N", "inchi": "InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10-,11-,12+/m1/s1", "smiles": "CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)OC(C)=O"}, {"compound_id": 3224321, "pref_name": "7,12-BENZ(A)ANTHRAQUINONE", "inchikey": "LHMRXAIRPKSGDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H", "smiles": "O=C1c2c(cccc2)C(=O)c2c1ccc1c2cccc1"}, {"compound_id": 3448751, "pref_name": "N-(4-TERT-BUTYLPHENYL)-4-(2,6-DICHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "RWUUXNMGTIPJJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18Cl2N2S/c1-19(2,3)12-7-9-13(10-8-12)22-18-23-16(11-24-18)17-14(20)5-4-6-15(17)21/h4-11H,1-3H3,(H,22,23)", "smiles": "CC(C)(C)c1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 2318848, "pref_name": "REZAFUNGIN", "inchikey": "LNFCWEXGZIEGJW-TXSVMFMRSA-O", "inchi": "InChI=1S/C63H84N8O17/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84)/p+1/t34-,35+,36+,44+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,61+/m0/s1", "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1"}, {"compound_id": 3257564, "pref_name": "(2S)-2-[6-(SULFOOXY)NAPHTHALEN-2-YL]PROPANOIC ACID", "inchikey": "BNKMSCMOWGCUOF-QMMMGPOBSA-N", "inchi": "InChI=1S/C13H12O6S/c1-8(13(14)15)9-2-3-11-7-12(19-20(16,17)18)5-4-10(11)6-9/h2-8H,1H3,(H,14,15)(H,16,17,18)/t8-/m0/s1", "smiles": "C[C@@H](c1ccc2cc(ccc2c1)OS(=O)(=O)O)C(=O)O"}, {"compound_id": 3232922, "pref_name": "ESCIN, MONOSODIUM SALT", "inchikey": "MDECBZJUSDTBAX-ALLLDICGSA-N", "inchi": "InChI=1S/C54H84O23/c1-22(23(2)71-24(3)57)45(68)70-21-54-26-16-49(4,5)43(42(54)65)73-32(54)17-53(9)25(26)10-11-30-50(6)14-13-31(51(7,20-56)29(50)12-15-52(30,53)8)74-48-40(76-46-36(62)33(59)27(58)19-69-46)38(64)39(41(77-48)44(66)67)75-47-37(63)35(61)34(60)28(18-55)72-47/h10,22-23,26-43,46-48,55-56,58-65H,11-21H2,1-9H3,(H,66,67)/t22?,23?,26?,27-,28-,29?,30?,31?,32-,33+,34-,35+,36-,37-,38+,39+,40-,41+,42?,43-,46+,47-,48-,50?,51-,52?,53-,54?/m1/s1", "smiles": "[Na+].CC(OC(C)=O)C(C)C(=O)OCC12C(O)[C@H]3O[C@@H]1C[C@]4(C)C(=CCC5C6(C)CCC(O[C@@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)C(O)=O)[C@](C)(CO)C6CCC45C)C2CC3(C)C"}, {"compound_id": 3233971, "pref_name": "METHYL 3,4-DIFLUOROBENZOATE", "inchikey": "DWRVHDWKWKFSAI-UHFFFAOYSA-N", "inchi": 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"LICHEXANTHONE", "inchikey": "QDLAGTHXVHQKRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O5/c1-8-4-9(19-2)6-12-14(8)16(18)15-11(17)5-10(20-3)7-13(15)21-12/h4-7,17H,1-3H3", "smiles": "COc1cc(C)c2C(=O)c3c(O)cc(OC)cc3Oc2c1"}, {"compound_id": 3435275, "pref_name": "3-((2-NITROPHENYL)DISULFANYL)-5-PHENYL-1H-1,2,4-TRIAZOLE", "inchikey": "HPGXKRVGWUQDHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N4O2S2/c19-18(20)11-8-4-5-9-12(11)21-22-14-15-13(16-17-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)", "smiles": "[O-][N+](=O)c1ccccc1SSc2n[nH]c(n2)c3ccccc3"}, {"compound_id": 3455616, "pref_name": "5-[3-(3-CHLOROBENZYLOXY)PHENYL]-1-ISOPROPYLIMIDAZOLE", "inchikey": "IDCBRBAPUKRUKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN2O/c1-14(2)22-13-21-11-19(22)16-6-4-8-18(10-16)23-12-15-5-3-7-17(20)9-15/h3-11,13-14H,12H2,1-2H3", "smiles": "CC(C)n1cncc1c2cccc(OCc3cccc(Cl)c3)c2"}, {"compound_id": 3429303, "pref_name": "(6,7-DIMETHOXYISOQUINOLIN-1-YL)(3,4-DIMETHOXYPHENYL)METHANOL ", "inchikey": "JJZIJKXUHDFVGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11,20,22H,1-4H3", "smiles": "COc1ccc(cc1OC)C(O)c2nccc3cc(OC)c(OC)cc23"}, {"compound_id": 3437157, "pref_name": "2-PHENYL-3-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "GZDMQUQFPWOZMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14N4O2/c27-21-17-13-7-8-14-18(17)23-19(15-9-3-1-4-10-15)26(21)22-25-24-20(28-22)16-11-5-2-6-12-16/h1-14H", "smiles": "O=C1N(C(=Nc2ccccc12)c3ccccc3)c4oc(nn4)c5ccccc5"}, {"compound_id": 3230446, "pref_name": "CIS-CHLORDANE", "inchikey": "BIWJNBZANLAXMG-KMMBHOGFSA-N", "inchi": "InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m0/s1", "smiles": "C1[C@H]2[C@@H]([C@H]([C@H]1Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl"}, {"compound_id": 3439786, "pref_name": "N'-(4-METHYLBENZYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "VHZPNNHISSKSSB-CXUHLZMHSA-N", "inchi": "InChI=1S/C15H18N4O2/c1-11-3-6-13(7-4-11)9-16-17-14(20)10-19-15(21)8-5-12(2)18-19/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,17,20)/b16-9+", "smiles": "CC1=NN(CC(=O)N\\N=C\\c2ccc(C)cc2)C(=O)CC1"}, {"compound_id": 3195266, "pref_name": "2,2,3,3-TETRAMETHYLHEXANE", "inchikey": "RMQHJMMCLSJULX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22/c1-7-8-10(5,6)9(2,3)4/h7-8H2,1-6H3", "smiles": "CCCC(C)(C)C(C)(C)C"}, {"compound_id": 3215952, "pref_name": "TROPACOCAINE", "inchikey": "XQJMXPAEFMWDOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3", "smiles": "CN1C2CCC1CC(C2)OC(=O)c3ccccc3"}, {"compound_id": 3213671, "pref_name": "1-(ALLYLOXY)-3-(DIMETHYLAMINO)PROPAN-2-OL", "inchikey": "BGQFHIFQXIMEJB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NO2/c1-4-5-11-7-8(10)6-9(2)3/h4,8,10H,1,5-7H2,2-3H3", "smiles": "OC(COCC=C)CN(C)C"}, {"compound_id": 3250058, "pref_name": "3-HEXENE, 1,1'-[ETHYLIDENEBIS(OXY)]BIS-, (3Z,3'Z)-", "inchikey": "KCPFRJBAXWUXIG-VRHVFUOLSA-N", "inchi": "InChI=1S/C14H26O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h6-9,14H,4-5,10-13H2,1-3H3/b8-6-,9-7-", "smiles": "CCC=C/CCOC(C)OCCC=C/CC"}, {"compound_id": 3436324, "pref_name": "6-METHYL-2-OXO-N-(PYRIDIN-3-YL)-4-(THIOPHEN-2-YL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE ", "inchikey": "MZWOHGQOEVTZDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2S/c1-9-12(14(20)18-10-4-2-6-16-8-10)13(19-15(21)17-9)11-5-3-7-22-11/h2-8,13H,1H3,(H,18,20)(H2,17,19,21)", "smiles": "CC1=C(C(NC(=O)N1)c2cccs2)C(=O)Nc3cccnc3"}, {"compound_id": 3197668, "pref_name": "2-(BROMOMETHYL)-2-(2,4-DICHLOROPHENYL)-4-PROPYL-1,3-DIOXOLANE", "inchikey": "PJVTZAKVRVBCMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15BrCl2O2/c1-2-3-10-7-17-13(8-14,18-10)11-5-4-9(15)6-12(11)16/h4-6,10H,2-3,7-8H2,1H3", "smiles": "CCCC1COC(CBr)(O1)c1ccc(Cl)cc1Cl"}, {"compound_id": 3254397, "pref_name": "CYCLOPENTYL ISOBUTYRATE", "inchikey": "MKIBNFZXBZAOJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-7(2)9(10)11-8-5-3-4-6-8/h7-8H,3-6H2,1-2H3", "smiles": "CC(C)C(=O)OC1CCCC1"}, {"compound_id": 3440859, "pref_name": "ALLYL-CYCLOPROPYL-[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YLPROPYL]AMINE", "inchikey": "HLBJRMUPTKPMDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20Cl2N4/c1-2-7-22(15-4-5-15)9-13(10-23-12-20-11-21-23)16-6-3-14(18)8-17(16)19/h2-3,6,8,11-13,15H,1,4-5,7,9-10H2", "smiles": "Clc1ccc(C(CN(CC=C)C2CC2)Cn3cncn3)c(Cl)c1"}, {"compound_id": 2127139, "pref_name": "LANRAPLENIB", "inchikey": "XCIGZBVOUQVIPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)", "smiles": "Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1"}, {"compound_id": 3429161, "pref_name": "N-(3-((R)-2-((R)-1-(1H-INDOL-3-YL)PROPAN-2-YLAMINO)-1-HYDROXYETHYL)PHENYL)THIOPHENE-2-SULFONAMIDE ", "inchikey": "MHWIKAADEJCYCU-ZHRRBRCNSA-N", "inchi": "InChI=1S/C23H25N3O3S2/c1-16(12-18-14-25-21-9-3-2-8-20(18)21)24-15-22(27)17-6-4-7-19(13-17)26-31(28,29)23-10-5-11-30-23/h2-11,13-14,16,22,24-27H,12,15H2,1H3/t16-,22+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3"}, {"compound_id": 3447816, "pref_name": "2-(4-FLUOROPHENYL)-1-(1H-IMIDAZOL-1-YL)-3-(TRIMETHYLSILYL)PROPAN-2-OL", "inchikey": "GAJNDBDTUNNVKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21FN2OSi/c1-20(2,3)11-15(19,10-18-9-8-17-12-18)13-4-6-14(16)7-5-13/h4-9,12,19H,10-11H2,1-3H3", "smiles": "C[Si](C)(C)CC(O)(Cn1ccnc1)c2ccc(F)cc2"}, {"compound_id": 3438998, "pref_name": "(Z)-2-(4-(2,4-DIFLUOROBENZYLIDENE)-2-(4-FLUOROPHENYL)-5-OXO-4,5-DIHYDROIMIDAZOL-1-YL)-N-PHENYLPROPANAMIDE", "inchikey": "SDHNSEPEEKISDZ-XKZIYDEJSA-N", "inchi": "InChI=1S/C25H18F3N3O2/c1-15(24(32)29-20-5-3-2-4-6-20)31-23(16-7-10-18(26)11-8-16)30-22(25(31)33)13-17-9-12-19(27)14-21(17)28/h2-15H,1H3,(H,29,32)/b22-13-", "smiles": "CC(N1C(=O)\\C(=C\\c2ccc(F)cc2F)\\N=C1c3ccc(F)cc3)C(=O)Nc4ccccc4"}, {"compound_id": 3198997, "pref_name": "ACETAMIDE, N-CYCLOHEXYL-", "inchikey": "WRAGCBBWIYQMRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO/c1-7(10)9-8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,9,10)", "smiles": "CC(=O)NC1CCCCC1"}, {"compound_id": 3448054, "pref_name": "2-O-OCTANOYL-1,3-DIDEOXY-1,3-DI-S-(N,N-DIETHYLDITHIOCARBAMOYL)GLYCEROL", "inchikey": "WMHXPCXUWOWJBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40N2O2S4/c1-6-11-12-13-14-15-19(24)25-18(16-28-20(26)22(7-2)8-3)17-29-21(27)23(9-4)10-5/h18H,6-17H2,1-5H3", "smiles": "CCCCCCCC(=O)OC(CSC(=S)N(CC)CC)CSC(=S)N(CC)CC"}, {"compound_id": 3226044, "pref_name": "3,4-DIFLUOROPHENYLACETIC ACID", "inchikey": "YCAKYFIYUHHCKW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)", "smiles": "O=C(O)CC1=CC=C(F)C(F)=C1"}, {"compound_id": 3220084, "pref_name": "1,2,3,4,6-PENTACHLORODIBENZO-P-DIOXIN", "inchikey": "LNWDBNKKBLRAMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-2-1-3-5-10(4)19-12-9(17)7(15)6(14)8(16)11(12)18-5/h1-3H", "smiles": "ClC1=CC=CC2=C1OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1O2"}, {"compound_id": 3198869, "pref_name": "[2-(METHACRYLOYLOXY)ETHYL]TRIMETHYLAMMONIUM METHYL SULPHATE", "inchikey": "IHBKAGRPNRKYAO-UHFFFAOYSA-M", "inchi": "InChI=1/C9H18NO2.CH4O4S/c1-8(2)9(11)12-7-6-10(3,4)5;1-5-6(2,3)4/h1,6-7H2,2-5H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "COS(=O)(=O)[O-].CC(=C)C(=O)OCC[N+](C)(C)C"}, {"compound_id": 3428699, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-4-(2-DIMETHYLAMINO-ETHYLAMINO)-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "AAQXIJATYSGBKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O2/c1-26(2)12-11-25-19-10-9-17-15-16-7-5-6-8-18(16)21-20(17)22(19)24(30)28(23(21)29)14-13-27(3)4/h5-10,15,25H,11-14H2,1-4H3", "smiles": "CN(C)CCNc1ccc2cc3ccccc3c4C(=O)N(CCN(C)C)C(=O)c1c24"}, {"compound_id": 3235225, "pref_name": "METHYL (R)-THIAZOLIDINE-4-CARBOXYLATE", "inchikey": "NHBNAVLHRAPNKY-BYPYZUCNSA-N", "inchi": "InChI=1/C5H9NO2S/c1-8-5(7)4-2-9-3-6-4/h4,6H,2-3H2,1H3", "smiles": "COC(=O)[C@@H]1CSCN1"}, {"compound_id": 3219856, "pref_name": "(3-PHENYLPROPOXY)ACETALDEHYDE", "inchikey": "JDTAZEDVMRGLPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c12-8-10-13-9-4-7-11-5-2-1-3-6-11/h1-3,5-6,8H,4,7,9-10H2", "smiles": "O=CCOCCCc1ccccc1"}, {"compound_id": 3446162, "pref_name": "2-(N'-2-OXO-INDOLIN-2-ONE-3-YL-IDENE-HYDRAZINO)-3-(3-METHOXYPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "SIZVKYQVUIHCQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N5O3/c1-31-15-8-6-7-14(13-15)28-22(30)17-10-3-5-12-19(17)25-23(28)27-26-20-16-9-2-4-11-18(16)24-21(20)29/h2-13H,1H3,(H,25,27)(H,24,26,29)", "smiles": "COc1cccc(c1)N2C(=Nc3ccccc3C2=O)N\\N=C/4\\C(=O)Nc5ccccc45"}, {"compound_id": 3226193, "pref_name": "[1,1'-BIPHENYL]-2,3',6-TRIOL", "inchikey": "MMJVFOMJAGADPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c13-9-4-1-3-8(7-9)12-10(14)5-2-6-11(12)15/h1-7,13-15H", "smiles": "Oc1cc(ccc1)c1c(O)cccc1O"}, {"compound_id": 3219376, "pref_name": "CYFLUFENAMID", "inchikey": "ACMXQHFNODYQAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)", "smiles": "Fc1ccc(c(C(NOCC2CC2)=NC(=O)Cc2ccccc2)c1F)C(F)(F)F"}, {"compound_id": 3449410, "pref_name": "TETRAHYDRONOOTKATONE", "inchikey": "DDJJLKQSWUBTKH-BDMBVICOSA-N", "inchi": "InChI=1S/C15H26O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h10-13H,5-9H2,1-4H3/t11-,12-,13?,15+/m1/s1", "smiles": "CC(C)[C@@H]1CCC2CC(=O)C[C@@H](C)[C@]2(C)C1"}, {"compound_id": 3233814, "pref_name": "2-PYRIDINECARBOXYLIC ACID, METHYL ESTER", "inchikey": "NMMIHXMBOZYNET-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3", "smiles": "COC(=O)C1=CC=CC=N1"}, {"compound_id": 3452886, "pref_name": "(E)-N-(3,5-DIFLUOROPHENYL)CINNAMAMIDE", "inchikey": "SIQBJLBTFVYUHE-VOTSOKGWSA-N", "inchi": "InChI=1S/C15H11F2NO/c16-12-8-13(17)10-14(9-12)18-15(19)7-6-11-4-2-1-3-5-11/h1-10H,(H,18,19)/b7-6+", "smiles": "Fc1cc(F)cc(NC(=O)\\C=C\\c2ccccc2)c1"}, {"compound_id": 3448612, "pref_name": "5-TERT-BUTYL-3-[2,4-DICHLORO-5-(2-PROPYNYLOXY)PHENYL]-1,3,4-THIADIAZOL-2(3H)-ONE", "inchikey": "NJZXYZBBMXJJCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl2N2O2S/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3", "smiles": "CC(C)(C)C1=NN(C(=O)S1)c2cc(OCC#C)c(Cl)cc2Cl"}, {"compound_id": 3436656, "pref_name": "1-(5-HYDROXY-1-(4-(4-METHOXYPHENYL)THIAZOL-2-YL)-3-METHYL-1H-PYRAZOL-4-YL)BUTANE-1,3-DIONE", "inchikey": "SFGMADZGGLNPTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O4S/c1-10(22)8-15(23)16-11(2)20-21(17(16)24)18-19-14(9-26-18)12-4-6-13(25-3)7-5-12/h4-7,9,24H,8H2,1-3H3", "smiles": "COc1ccc(cc1)c2csc(n2)n3nc(C)c(C(=O)CC(=O)C)c3O"}, {"compound_id": 3445086, "pref_name": "METHYL PHENYLETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "QNZKNIJWECXBRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25ClN2O4S/c1-16-22(26(31)33-3)24(21-15-35-25(30-21)19-9-11-20(28)12-10-19)23(17(2)29-16)27(32)34-14-13-18-7-5-4-6-8-18/h4-12,15,24,29H,13-14H2,1-3H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OCCc4ccccc4)C"}, {"compound_id": 3249011, "pref_name": "ETYMEMAZINE", "inchikey": "USKHCLAXJXCWMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3", "smiles": "CCc1ccc2Sc3ccccc3N(CC(C)CN(C)C)c2c1"}, {"compound_id": 3235009, "pref_name": "BENZENE, (1-ETHOXYETHOXY)-", "inchikey": "WDAPDTRODNUPPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-11-9(2)12-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3", "smiles": "CCOC(C)Oc1ccccc1"}, {"compound_id": 3452877, "pref_name": "(E)-5'-(4-ISOPROPYLTHIAZOL-2-YL)-4'-PHENYL-4H-1',2',4'-TRIAZOL-3'-YL THIO-(3'',4''-DIMETHOXY BENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "XNXVCYZGVNGYLT-LGJNPRDNSA-N", "inchi": "InChI=1S/C25H26N6O3S2/c1-16(2)19-14-35-24(27-19)23-29-30-25(31(23)18-8-6-5-7-9-18)36-15-22(32)28-26-13-17-10-11-20(33-3)21(12-17)34-4/h5-14,16H,15H2,1-4H3,(H,28,32)/b26-13+", "smiles": "COc1ccc(\\C=N\\NC(=O)CSc2nnc(c3nc(cs3)C(C)C)n2c4ccccc4)cc1OC"}, {"compound_id": 3208371, "pref_name": "(6-HYDROXY-1H-INDOL-3-YL)-(3,4,5-TRIMETHOXYPHENYL)METHANONE", "inchikey": "FWYFKYJHENUGSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO5/c1-22-15-6-10(7-16(23-2)18(15)24-3)17(21)13-9-19-14-8-11(20)4-5-12(13)14/h4-9,19-20H,1-3H3", "smiles": "COc1cc(cc(c1OC)OC)C(=O)c1c[nH]c2cc(ccc12)O"}, {"compound_id": 3216858, "pref_name": "2-(2,4,6-TRIMETHOXYPHENYL)BENZO(F)QUINOLINE-1-CARBOXYLIC ACID", "inchikey": "MANIUUXMEXENNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO5/c1-27-14-10-18(28-2)21(19(11-14)29-3)16-12-24-17-9-8-13-6-4-5-7-15(13)20(17)22(16)23(25)26/h4-12H,1-3H3,(H,25,26)", "smiles": "COc1cc(OC)c(c(OC)c1)c1cnc2ccc3ccccc3c2c1C(=O)O"}, {"compound_id": 3454444, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-1-CYANOCYCLOHEXANECARBOXAMIDE", "inchikey": "LWMDCQDTTOXRJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2O/c1-12(13-5-7-14(17)8-6-13)19-15(20)16(11-18)9-3-2-4-10-16/h5-8,12H,2-4,9-10H2,1H3,(H,19,20)", "smiles": "CC(NC(=O)C1(CCCCC1)C#N)c2ccc(Cl)cc2"}, {"compound_id": 3255133, "pref_name": "LAURYLBENZENESULFONIC ACID AND 2-PROPANOL, TITANIUM SALT", "inchikey": "BJVFMSVJNXYFFA-UHFFFAOYSA-K", "inchi": "InChI=1S/3C18H30O3S.C3H7O.Ti/c3*1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;1-3(2)4;/h3*13-16H,2-12H2,1H3,(H,19,20,21);3H,1-2H3;/q;;;-1;+4/p-3", "smiles": "[Ti+4].CC(C)[O-].CCCCCCCCCCCCC1=CC=C(C=C1)S([O-])(=O)=O.CCCCCCCCCCCCC1=CC=C(C=C1)S([O-])(=O)=O.CCCCCCCCCCCCC1=CC=C(C=C1)S([O-])(=O)=O"}, {"compound_id": 3216756, "pref_name": "1-BENZYL-A-PHENYLPIPERIDINE-4-ACETONITRILE", "inchikey": "MHFBISFDLRWTLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22N2/c21-15-20(18-9-5-2-6-10-18)19-11-13-22(14-12-19)16-17-7-3-1-4-8-17/h1-10,19-20H,11-14,16H2", "smiles": "N#CC(C=1C=CC=CC1)C2CCN(CC=3C=CC=CC3)CC2"}, {"compound_id": 3197748, "pref_name": "TRIETHYL PENTANE-1,3,5-TRICARBOXYLATE", "inchikey": "NYUHDOGHVKWGSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O6/c1-4-18-12(15)9-7-11(14(17)20-6-3)8-10-13(16)19-5-2/h11H,4-10H2,1-3H3", "smiles": "CCOC(=O)CCC(CCC(=O)OCC)C(=O)OCC"}, {"compound_id": 3247007, "pref_name": "NSC168020", "inchikey": "WXDYLOXAVVHBJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h2-5,7-8H,1,6H2", "smiles": "OCC1C=CCC=C1"}, {"compound_id": 3245925, "pref_name": "HYDANTOIN-5-PROPIONIC ACID", "inchikey": "VWFWNXQAMGDPGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)", "smiles": "OC(=O)CCC1NC(=O)NC1=O"}, {"compound_id": 3443263, "pref_name": "(S)-DIETHYL 2-(2-(3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)ACETAMIDO)PENTANEDIOATE", "inchikey": "ZRCYITGNCZJLIU-HNNXBMFYSA-N", "inchi": "InChI=1S/C20H25N3O6/c1-4-28-18(25)11-10-15(20(27)29-5-2)22-17(24)12-23-16-9-7-6-8-14(16)21-13(3)19(23)26/h6-9,15H,4-5,10-12H2,1-3H3,(H,22,24)/t15-/m0/s1", "smiles": "CCOC(=O)CC[C@H](NC(=O)CN1C(=O)C(=Nc2ccccc12)C)C(=O)OCC"}, {"compound_id": 3247653, "pref_name": "PYRIMIDINE, 4,6-DIMETHOXY-5-NITRO-", "inchikey": "VPNSJECDVDBDTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O4/c1-12-5-4(9(10)11)6(13-2)8-3-7-5/h3H,1-2H3", "smiles": "COc1ncnc(OC)c1[N+](=O)[O-]"}, {"compound_id": 3247738, "pref_name": "2-BROMO-2-CHLOROPROPANE", "inchikey": "YSQXISYCKHFJFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6BrCl/c1-3(2,4)5/h1-2H3", "smiles": "CC(C)(Cl)Br"}, {"compound_id": 3433428, "pref_name": "THIAZOLE-5-CARBALDEHYDE", "inchikey": "ZXRLWHGLEJGMNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3NOS/c6-2-4-1-5-3-7-4/h1-3H", "smiles": "O=Cc1cncs1"}, {"compound_id": 3204839, "pref_name": "ISOPROPYL 4-(4-(N,N-BIS(2-HYDROXYETHYL)AMINO)PHENYL)BUTYRATE", "inchikey": "QDRCRYJKFQEJNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO4/c1-14(2)22-17(21)5-3-4-15-6-8-16(9-7-15)18(10-12-19)11-13-20/h6-9,14,19-20H,3-5,10-13H2,1-2H3", "smiles": "CC(C)OC(=O)CCCc1ccc(cc1)N(CCO)CCO"}, {"compound_id": 3457552, "pref_name": "N1,N4-DIBENZYL-N1,N4-BIS(4-ETHOXYPHENYL)FUMARAMIDE", "inchikey": "ZWDVATNLINUDEM-WCWDXBQESA-N", "inchi": "InChI=1S/C34H34N2O4/c1-3-39-31-19-15-29(16-20-31)35(25-27-11-7-5-8-12-27)33(37)23-24-34(38)36(26-28-13-9-6-10-14-28)30-17-21-32(22-18-30)40-4-2/h5-24H,3-4,25-26H2,1-2H3/b24-23+", "smiles": "CCOc1ccc(cc1)N(Cc2ccccc2)C(=O)\\C=C\\C(=O)N(Cc3ccccc3)c4ccc(OCC)cc4"}, {"compound_id": 3247347, "pref_name": "4-(DIMETHYLAMINO)-3-(4-PYRIDYL)-3-BUTEN-2-ONE", "inchikey": "QEJJLSDONYSIPV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14N2O/c1-9(14)11(8-13(2)3)10-4-6-12-7-5-10/h4-8H,1-3H3", "smiles": "O=C(C(=CN(C)C)C=1C=CN=CC1)C"}, {"compound_id": 3243428, "pref_name": "7-METHOXY-5,7-DIMETHYL-2,4-OCTADIEN-1-OL", "inchikey": "OISBPHGRISAQQI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-10(7-5-6-8-12)9-11(2,3)13-4/h5-7,12H,8-9H2,1-4H3", "smiles": "OCC=CC=C(C)CC(OC)(C)C"}, {"compound_id": 3252286, "pref_name": "ISO-C13 ALCOHOL, 8 EO", "inchikey": "LUCQIWXRAUUGOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60O9/c1-29(2)11-9-7-5-3-4-6-8-10-13-31-15-17-33-19-21-35-23-25-37-27-28-38-26-24-36-22-20-34-18-16-32-14-12-30/h29-30H,3-28H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3217904, "pref_name": "1,3-DIPROPAN-2-YLUREA", "inchikey": "BGRWYRAHAFMIBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)", "smiles": "CC(C)NC(=O)NC(C)C"}, {"compound_id": 3438731, "pref_name": "10-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3-DIMETHYL-7,8-DIHYDRO-1H-[1,3]DIAZEPINO[1,2-F]PURINE-2,4,9(3H,6H,10H)-TRIONE", "inchikey": "BMZUXWHLOYHECO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33N7O4/c1-27-22-21(23(34)28(2)25(27)35)32-12-6-10-20(33)31(24(32)26-22)13-7-11-29-14-16-30(17-15-29)18-8-4-5-9-19(18)36-3/h4-5,8-9H,6-7,10-17H2,1-3H3", "smiles": "COc1ccccc1N2CCN(CCCN3C(=O)CCCn4c3nc5N(C)C(=O)N(C)C(=O)c45)CC2"}, {"compound_id": 3225574, "pref_name": "ANTHRANILIC ACID, N-(O-TOLYL)-", "inchikey": "WAEMHISTVIYWOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c1-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14(16)17/h2-9,15H,1H3,(H,16,17)", "smiles": "Cc1c(Nc2c(cccc2)C(=O)O)cccc1"}, {"compound_id": 3435647, "pref_name": "1-[1-(2,5-DIHYDROXYPHENYL)-3-(2-HYDROXYPHENYL)ALLYLIDENE]-4-(4-BROMOPHENYL)SEMICARBAZIDE", "inchikey": "RDPJLHVMPZWJNS-MWUNSWTLSA-N", "inchi": "InChI=1S/C22H18BrN3O4/c23-15-6-8-16(9-7-15)24-22(30)26-25-19(18-13-17(27)10-12-21(18)29)11-5-14-3-1-2-4-20(14)28/h1-13,27-29H,(H2,24,26,30)/b11-5+,25-19+", "smiles": "Oc1ccc(O)c(c1)\\C(=N\\NC(=O)Nc2ccc(Br)cc2)\\C=C\\c3ccccc3O"}, {"compound_id": 3434710, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-1-(4-NITROPHENYL)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "VKTWARNEQIWHBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN5O4S/c1-12(2)24-21(29)20(15-6-9-16(10-7-15)28(31)32)27(17-8-5-13(3)18(23)11-17)22(30)19-14(4)33-26-25-19/h5-12,20H,1-4H3,(H,24,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3260671, "pref_name": "BENZENE, ETHENYLMETHYL-", "inchikey": "JZHGRUMIRATHIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3", "smiles": "Cc1cccc(C=C)c1"}, {"compound_id": 3449582, "pref_name": "N,N'-(3,3'-(1,3-PHENYLENEBIS(METHYLENE))BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "MQBUSAOPFBSBFZ-YESHOFFLSA-N", "inchi": "InChI=1S/C26H26Cl2N10O4/c27-23-6-4-21(13-29-23)17-35-10-8-33(25(35)31-37(39)40)15-19-2-1-3-20(12-19)16-34-9-11-36(26(34)32-38(41)42)18-22-5-7-24(28)30-14-22/h1-7,12-14H,8-11,15-18H2/b31-25+,32-26+", "smiles": "[O-][N+](=O)\\N=C/1\\N(Cc2ccc(Cl)nc2)CCN1Cc3cccc(CN4CCN(Cc5ccc(Cl)nc5)/C/4=N/[N+](=O)[O-])c3"}, {"compound_id": 2126352, "pref_name": "CUDC-101", "inchikey": "PLIVFNIUGLLCEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)", "smiles": "C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1"}, {"compound_id": 3202901, "pref_name": "5-BROMO-2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDOLE", "inchikey": "SWHISLBKTIBODU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17BBrNO2/c1-13(2)14(3,4)19-15(18-13)12-8-9-7-10(16)5-6-11(9)17-12/h5-8,17H,1-4H3", "smiles": "CC1(C)OB(OC1(C)C)C1=CC2=C(N1)C=CC(Br)=C2"}, {"compound_id": 3234945, "pref_name": "ISOASCARIDOLE", "inchikey": "LEZWCCRTFNBOBU-SGIHWFKDSA-N", "inchi": "InChI=1S/C10H16O2/c1-6(2)10-5-4-9(3)7(11-9)8(10)12-10/h6-8H,4-5H2,1-3H3/t7-,8+,9+,10+/m0/s1", "smiles": "CC(C)[C@]12CC[C@@]3([C@H]([C@H]1O2)O3)C"}, {"compound_id": 3436729, "pref_name": "NICOTINIC ACID(3-BROMO-BENZYLIDENE)-HYDRAZIDE ", "inchikey": "YYRXIUPWQFLNDB-LZYBPNLTSA-N", "inchi": "InChI=1S/C13H10BrN3O/c14-12-5-1-3-10(7-12)8-16-17-13(18)11-4-2-6-15-9-11/h1-9H,(H,17,18)/b16-8+", "smiles": "Brc1cccc(\\C=N\\NC(=O)c2cccnc2)c1"}, {"compound_id": 3215841, "pref_name": "ACETAMIDE, N-[2-[(2-CYANO-6-IODO-4-NITROPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]-", "inchikey": "ZFMQRWQCUFFDIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19IN6O3/c1-4-25(5-2)14-6-7-17(18(10-14)22-12(3)27)23-24-19-13(11-21)8-15(26(28)29)9-16(19)20/h6-10H,4-5H2,1-3H3,(H,22,27)/b24-23+", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(I)cc(cc1C#N)[N+](=O)[O-]"}, {"compound_id": 3441848, "pref_name": "6-EPI-OHPIOBOLIN A", "inchikey": "MWYYLZRWWNBROW-RXAKKKFQSA-N", "inchi": "InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22-,23+,24+,25-/m0/s1", "smiles": "C[C@H]1C[C@@H](O[C@@]12CC[C@]3(C)C[C@H]4[C@@H](C(=O)C[C@@]4(C)O)\\C(=C/C[C@@H]23)\\C=O)C=C(C)C"}, {"compound_id": 3260621, "pref_name": "OBAMOGENINE", "inchikey": "XGEAUXVPBXUBKN-WUFINQPMSA-N", "smiles": "CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC"}, {"compound_id": 3248860, "pref_name": "ISOXAZOLE, 4-(CHLOROMETHYL)-3,5-DIMETHYL-", "inchikey": "NIFAUKBQIAURIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClNO/c1-4-6(3-7)5(2)9-8-4/h3H2,1-2H3", "smiles": "Cc1c(CCl)c(C)no1"}, {"compound_id": 3434119, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZYL)-3,5-DIMETHYL-N'-(METHYL(PHENYL)AMINOTHIO)BENZOHYDRAZIDE", "inchikey": "ZUXRVGJBEGGTKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H37N3OS/c1-8-24-14-16-25(17-15-24)21-31(34-30(7)27-12-10-9-11-13-27)32(29(4,5)6)28(33)26-19-22(2)18-23(3)20-26/h9-20H,8,21H2,1-7H3", "smiles": "CCc1ccc(CN(SN(C)c2ccccc2)N(C(=O)c3cc(C)cc(C)c3)C(C)(C)C)cc1"}, {"compound_id": 3250801, "pref_name": "TRUXILLIC ACID", "inchikey": "QWFRRFLKWRIKSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O4/c19-17(20)15-13(11-7-3-1-4-8-11)16(18(21)22)14(15)12-9-5-2-6-10-12/h1-10,13-16H,(H,19,20)(H,21,22)/t13-,14+,15-,16-", "smiles": "OC(=O)C1C(C(C1c1ccccc1)C(=O)O)c1ccccc1"}, {"compound_id": 3220421, "pref_name": "ISOPROPYL DECANOATE", "inchikey": "PKPPDYGHKDIKBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3", "smiles": "CCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3444697, "pref_name": "5-(3,5-DIMETHYL-1H-PYRAZOL-1-YLMETHYL)-3H-1,3,4-OXADIAZOLE-2-THIONE", "inchikey": "OJLHRCIREUEBCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4OS/c1-5-3-6(2)12(11-5)4-7-9-10-8(14)13-7/h3H,4H2,1-2H3,(H,10,14)", "smiles": "Cc1cc(C)n(CC2=NNC(=S)O2)n1"}, {"compound_id": 3206517, "pref_name": "2,4-D-PENTYL", "inchikey": "VZCCHPAEDSPPDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl2O3/c1-2-3-4-7-17-13(16)9-18-12-6-5-10(14)8-11(12)15/h5-6,8H,2-4,7,9H2,1H3", "smiles": "CCCCCOC(=O)COc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3460539, "pref_name": "N-PHENYL-2-[(2-OXO-3-PHENYL-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "JONDLNVSTVOSTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17N5O2S/c30-20(25-17-11-5-2-6-12-17)15-32-24-26-19-14-8-7-13-18(19)22-27-23(31)21(28-29(22)24)16-9-3-1-4-10-16/h1-14H,15H2,(H,25,30)", "smiles": "O=C(CSC1=Nc2ccccc2C3=NC(=O)C(=NN13)c4ccccc4)Nc5ccccc5"}, {"compound_id": 3201163, "pref_name": "OXPHENERIDINE AND ITS SALTS", "inchikey": "DBDXZFAMJLGFGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO3/c1-2-26-21(25)22(19-11-7-4-8-12-19)13-15-23(16-14-22)17-20(24)18-9-5-3-6-10-18/h3-12,20,24H,2,13-17H2,1H3", "smiles": "CCOC(=O)C1(CCN(CC1)CC(O)c2ccccc2)c3ccccc3"}, {"compound_id": 3217897, "pref_name": "2,2,12-TRIMETHYLTRIDECANE-1,11-DIAMINE", "inchikey": "NLXRGHSNLCETNA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H36N2/c1-14(2)15(18)11-9-7-5-6-8-10-12-16(3,4)13-17/h14-15H,5-13,17-18H2,1-4H3", "smiles": "NCC(C)(C)CCCCCCCCC(N)C(C)C"}, {"compound_id": 3441247, "pref_name": "N-(1-((2-CHLOROTHIAZOL-5-YL)METHYL)PYRIDIN-2(1H)-YLIDENE)NITRAMIDE", "inchikey": "PCIWEVVGFDBKNZ-XYOKQWHBSA-N", "inchi": "InChI=1S/C9H7ClN4O2S/c10-9-11-5-7(17-9)6-13-4-2-1-3-8(13)12-14(15)16/h1-5H,6H2/b12-8+", "smiles": "[O-][N+](=O)\\N=C\\1/C=CC=CN1Cc2cnc(Cl)s2"}, {"compound_id": 3240572, "pref_name": "(2-HYDROXYETHYL)BIS[2-(STEAROYLOXY)ETHYL]AMMONIUM ACETATE", "inchikey": "XAWGBLLKNFXIEI-UHFFFAOYSA-N", "inchi": "InChI=1/C42H83NO5.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)47-39-36-43(35-38-44)37-40-48-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h44H,3-40H2,1-2H3;1H3,(H,3,4)", "smiles": "O=C([O-])C.O=C(OCC[NH+](CCO)CCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3260044, "pref_name": "BENZAMIDE, 5-CHLORO-2,4-DIHYDROXY-", "inchikey": "IKAFYOYUWZAUCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c8-4-1-3(7(9)12)5(10)2-6(4)11/h1-2,10-11H,(H2,9,12)", "smiles": "NC(=O)c1cc(Cl)c(O)cc1O"}, {"compound_id": 3208553, "pref_name": "(\u00b1)-A,A,4-TRIMETHYLCYCLOHEX-3-ENE-1-METHYL ACETATE", "inchikey": "VADBNYMWNNFOSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,7,9-10H,6,8H2,1-4H3", "smiles": "CC(C)C1(CCC(C)C=C1)OC(C)=O"}, {"compound_id": 3245880, "pref_name": "N-(TRIMETHYLSILYL)IMIDAZOLE", "inchikey": "YKFRUJSEPGHZFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12N2Si/c1-9(2,3)8-5-4-7-6-8/h4-6H,1-3H3", "smiles": "N=1C=CN(C1)[Si](C)(C)C"}, {"compound_id": 3234148, "pref_name": "L-MENTHYL ETHYLENE GLYCOL CARBONATE", "inchikey": "JFKCVAZSEWPOIX-GRYCIOLGSA-N", "inchi": "InChI=1S/C13H24O4/c1-9(2)11-5-4-10(3)8-12(11)17-13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3/t10-,11+,12-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)OCCO"}, {"compound_id": 3241822, "pref_name": "TORIPRISTONE", "inchikey": "LOIYXTZQBQVHSF-PABOLRIOSA-N", "inchi": "InChI=1S/C31H39NO2/c1-6-16-31(34)17-15-28-26-13-9-22-18-24(33)12-14-25(22)29(26)27(19-30(28,31)4)21-7-10-23(11-8-21)32(5)20(2)3/h7-8,10-11,18,20,26-28,34H,9,12-15,17,19H2,1-5H3/t26-,27+,28-,30-,31-/m0/s1", "smiles": "CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C(C)C"}, {"compound_id": 3433397, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 4-METHYLBENZOATE", "inchikey": "DIAZPLBHMCYMRY-REWQOWJASA-N", "inchi": "InChI=1S/C49H68O12/c1-10-28(3)43-31(6)20-21-48(61-43)25-37-23-36(60-48)19-16-30(5)42(58-40-24-39(54-9)44(33(8)56-40)59-46(51)34-17-14-27(2)15-18-34)29(4)12-11-13-35-26-55-45-41(50)32(7)22-38(47(52)57-37)49(35,45)53/h11-18,22,28-29,31,33,36-45,50,53H,10,19-21,23-26H2,1-9H3/b12-11+,30-16+,35-13+/t28?,29-,31-,33-,36+,37-,38-,39-,40-,41+,42-,43+,44-,45+,48+,49+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)c5ccc(C)cc5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3251409, "pref_name": "HYDROXYTERFENADINE", "inchikey": "ZIQKFOOBIMENJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H41NO3/c1-31(2,24-34)26-17-15-25(16-18-26)30(35)14-9-21-33-22-19-29(20-23-33)32(36,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,29-30,34-36H,9,14,19-24H2,1-2H3", "smiles": "CC(C)(CO)c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O"}, {"compound_id": 3199329, "pref_name": "ISOPROPYL ETHYLCARBAMATE", "inchikey": "MXCSVZZGUXSJJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c1-4-7-6(8)9-5(2)3/h5H,4H2,1-3H3,(H,7,8)", "smiles": "CCNC(=O)OC(C)C"}, {"compound_id": 3450460, "pref_name": "BIPHENYL-4-YL((2S,3R)-3-(4-METHOXYPHENYL)OXIRAN-2-YL)METHANONE", "inchikey": "HSOSQLCRWVWUFY-FGZHOGPDSA-N", "inchi": "InChI=1S/C22H18O3/c1-24-19-13-11-18(12-14-19)21-22(25-21)20(23)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-14,21-22H,1H3/t21-,22-/m1/s1", "smiles": "COc1ccc(cc1)[C@H]2O[C@@H]2C(=O)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3248915, "pref_name": "2,5-DIMETHOXYBENZALDEHYDE", "inchikey": "AFUKNJHPZAVHGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H3", "smiles": "COc1cc(C=O)c(OC)cc1"}, {"compound_id": 3447692, "pref_name": "CIS-5-(4-CHLOROBENZYL)-2,2-DIMETHYL-L-(1H-1,2,4-TRIAZOL-L-YLMETHYL)CYCLOHEXANOL", "inchikey": "CCLRWJSXRVNSCU-QAPCUYQASA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-17(2)9-3-4-15(10-14-5-7-16(19)8-6-14)18(17,23)11-22-13-20-12-21-22/h5-8,12-13,15,23H,3-4,9-11H2,1-2H3/t15-,18+/m1/s1", "smiles": "CC1(C)CCC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3432700, "pref_name": "ALPHA-CYPERONE", "inchikey": "KUFXJZXMWHNCEH-DOMZBBRYSA-N", "inchi": "InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15+/m1/s1", "smiles": "CC(=C)[C@@H]1CC[C@@]2(C)CCC(=O)C(=C2C1)C"}, {"compound_id": 3228787, "pref_name": "2-(4-NITROPHENYL)BUTYRIC ACID", "inchikey": "XBGNOMBPRQVJSR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)", "smiles": "O=C(O)C(C1=CC=C(C=C1)[N+](=O)[O-])CC"}, {"compound_id": 3444690, "pref_name": "4-(4-CINNAMOYLOXY-2-BUTYNYLTHIO)-3-METHYLTHIOQUINOLINE", "inchikey": "JOAJKVRGPIDDFE-BUHFOSPRSA-N", "inchi": "InChI=1S/C23H19NO2S2/c1-27-21-17-24-20-12-6-5-11-19(20)23(21)28-16-8-7-15-26-22(25)14-13-18-9-3-2-4-10-18/h2-6,9-14,17H,15-16H2,1H3/b14-13+", "smiles": "CSc1cnc2ccccc2c1SCC#CCOC(=O)\\C=C\\c3ccccc3"}, {"compound_id": 3240349, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-[[[[5-[[[2-[ETHYL[(UNDECAFLUOROPENTYL)SULFONYL]AMINO]ETHOXY]CARBONYL]AMINO]-2-METHYLPHENYL]AMINO]CARBONYL]OXY]PROPYL ESTER", "inchikey": "OBPWLOPGKWGMTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28F11N3O8S/c1-6-39(48(43,44)25(35,36)23(30,31)21(26,27)22(28,29)24(32,33)34)9-10-45-19(41)37-16-8-7-14(4)17(11-16)38-20(42)47-15(5)12-46-18(40)13(2)3/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,37,41)(H,38,42)", "smiles": "[H]N(C(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(N([H])C(=O)OC(C)COC(=O)C(C)=C)=C(C)C=C1"}, {"compound_id": 3447707, "pref_name": "SEC-BUTYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-4-FLUOROBENZOATE", "inchikey": "KBVLILOVEKFCNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClFNO4/c1-3-10(2)26-19(25)13-8-16(15(21)9-14(13)20)22-17(23)11-6-4-5-7-12(11)18(22)24/h8-10H,3-7H2,1-2H3", "smiles": "CCC(C)OC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl"}, {"compound_id": 3435650, "pref_name": "2-ACETAMIDO-N-ISOPENTYLACRYLAMIDE", "inchikey": "UEKUDVVBMNSIAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2O2/c1-7(2)5-6-11-10(14)8(3)12-9(4)13/h7H,3,5-6H2,1-2,4H3,(H,11,14)(H,12,13)", "smiles": "CC(C)CCNC(=O)C(=C)NC(=O)C"}, {"compound_id": 3231655, "pref_name": "1-HYDROXY-5-(2-METHYLPROPYLOXYCARBONYLAMINO)-N-(3-DODECYLOXYPROPYL)-2-NAPHTHOAMIDE", "inchikey": "RSJZGHMWWMJFSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-21-37-22-15-20-32-30(35)27-19-18-25-26(29(27)34)16-14-17-28(25)33-31(36)38-23-24(2)3/h14,16-19,24,34H,4-13,15,20-23H2,1-3H3,(H,32,35)(H,33,36)", "smiles": "CCCCCCCCCCCCOCCCNC(=O)c1ccc2c(NC(=O)OCC(C)C)cccc2c1O"}, {"compound_id": 3227838, "pref_name": "MYRTECAINE", "inchikey": "BZRYYBWNOUALTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3", "smiles": "CCN(CC)CCOCCC1=CCC2CC1C2(C)C"}, {"compound_id": 3438735, "pref_name": "1,3-DIMETHYL-7-(1-PHENYLETHYL)-8-(3-(4-PHENYLPIPERAZIN-1-YL)PROPYLAMINO)-1H-PURINE-2,6(3H,7H)-DIONE", "inchikey": "XSXLRZYVPJZZHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H35N7O2/c1-21(22-11-6-4-7-12-22)35-24-25(31(2)28(37)32(3)26(24)36)30-27(35)29-15-10-16-33-17-19-34(20-18-33)23-13-8-5-9-14-23/h4-9,11-14,21H,10,15-20H2,1-3H3,(H,29,30)", "smiles": "CC(c1ccccc1)n2c(NCCCN3CCN(CC3)c4ccccc4)nc5N(C)C(=O)N(C)C(=O)c25"}, {"compound_id": 3247833, "pref_name": "5-[2-[5,6-DICHLORO-1-[2-(DIETHYLAMINO)ETHYL]-3-ETHYLBENZIMIDAZOLIN-2-YLIDENE]ETHYLIDENE]-3-ETHYLRHODANINE", "inchikey": "BXMQENLBAUPBFK-UHFFFAOYSA-N", "inchi": "InChI=1/C22H28Cl2N4OS2/c1-5-25(6-2)11-12-28-18-14-16(24)15(23)13-17(18)26(7-3)20(28)10-9-19-21(29)27(8-4)22(30)31-19/h9-10,13-14H,5-8,11-12H2,1-4H3", "smiles": "O=C1C(SC(=S)N1CC)=CC=C2N(C3=CC(Cl)=C(Cl)C=C3N2CCN(CC)CC)CC"}, {"compound_id": 3198789, "pref_name": "DOLASETRON N-OXIDE", "inchikey": "HISIYQCTEKKZGZ-KXFXSALQSA-N", "inchi": "InChI=1S/C19H22N2O4/c22-18-10-21(24)12-5-11(18)6-13(21)8-14(7-12)25-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,18,20,22H,5-8,10H2/t11?,12-,13+,14?,18-,21?/m1/s1", "smiles": "c1ccc2c(c1)c(c[nH]2)C(=O)OC1C[C@H]2CC3C[C@@H](C1)N2(=O)C[C@H]3O"}, {"compound_id": 3254587, "pref_name": "[1-[(CHLOROMETHYL)PHENYL]ETHYL]TRIETHOXYSILANE", "inchikey": "YSXDNKZSMSWRSW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H25ClO3Si/c1-5-17-20(18-6-2,19-7-3)13(4)15-11-9-8-10-14(15)12-16/h8-11,13H,5-7,12H2,1-4H3", "smiles": "ClCC=1C=CC=CC1C(C)[Si](OCC)(OCC)OCC"}, {"compound_id": 3427927, "pref_name": "N-HYDROXY-3-(4-(PHENYLSULFONAMIDO)PHENYL)ACRYLAMIDE ", "inchikey": "XPHVJIKSPLGZRT-DHZHZOJOSA-N", "inchi": "InChI=1S/C15H14N2O4S/c18-15(16-19)11-8-12-6-9-13(10-7-12)17-22(20,21)14-4-2-1-3-5-14/h1-11,17,19H,(H,16,18)/b11-8+", "smiles": "ONC(=O)\\C=C\\c1ccc(NS(=O)(=O)c2ccccc2)cc1"}, {"compound_id": 3244994, "pref_name": "2-[(3-NITROPYRAZOLO[1,5-A]PYRIDIN-2-YL)OXY]ETHANOL", "inchikey": "AOQNDOQWDRFZEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O4/c13-5-6-16-9-8(12(14)15)7-3-1-2-4-11(7)10-9/h1-4,13H,5-6H2", "smiles": "OCCOc1nn2ccccc2c1[N+]([O-])=O"}, {"compound_id": 3216381, "pref_name": "ENZACAMENE", "inchikey": "HEOCBCNFKCOKBX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3", "smiles": "Cc1ccc(C=C2/C3CCC(C)(C2=O)C3(C)C)cc1"}, {"compound_id": 3431698, "pref_name": "6-PHENYL-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "SSEDJHRXYXJCIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N5/c1-2-4-11(5-3-1)13-10-20-14(12-6-18-19-7-12)8-17-15(20)9-16-13/h1-10H,(H,18,19)", "smiles": "c1ccc(cc1)c2cn3c(cnc3cn2)c4cn[nH]c4"}, {"compound_id": 3254614, "pref_name": "SODIUM M-[(4-AMINO-1-NAPHTHYL)AZO]BENZENESULPHONATE", "inchikey": "UEOZWESPXLZJPG-UHFFFAOYSA-M", "inchi": "InChI=1/C16H13N3O3S.Na/c17-15-8-9-16(14-7-2-1-6-13(14)15)19-18-11-4-3-5-12(10-11)23(20,21)22;/h1-10H,17H2,(H,20,21,22);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N)C=3C=CC=CC23)C1"}, {"compound_id": 3202080, "pref_name": "BENZOIC ACID, 3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXY-", "inchikey": "YEXOWHQZWLCHHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)", "smiles": "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)O"}, {"compound_id": 3236074, "pref_name": "BENZENAMINE, N,N'-METHANETETRAYLBIS-", "inchikey": "CMESPBFFDMPSIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-10H", "smiles": "c1ccc(cc1)N=C=Nc1ccccc1"}, {"compound_id": 3434618, "pref_name": "((2R,3S,5R)-3-ACETOXY-5-(3-(4-CHLOROPHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-2-YL)METHYL ACETATE", "inchikey": "ILCFVYBFCQPJMY-ARFHVFGLSA-N", "inchi": "InChI=1S/C17H18ClN3O7Se/c1-10(22)26-8-15-14(27-11(2)23)7-16(28-15)21-9-19-17(20-21)29(24,25)13-5-3-12(18)4-6-13/h3-6,9,14-16H,7-8H2,1-2H3/t14-,15+,16+/m0/s1", "smiles": "CC(=O)OC[C@H]1O[C@H](C[C@@H]1OC(=O)C)n2cnc(n2)[Se](=O)(=O)c3ccc(Cl)cc3"}, {"compound_id": 3231745, "pref_name": "PROPANOIC ACID, 3-[[5-[[4-[(2-CYANOETHYL)ETHYLAMINO]PHENYL]AZO]-1,2,4-THIADIAZOL-3-YL]THIO]-, METHYL ESTER", "inchikey": "GGYJFRFXNKBWKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O2S2/c1-3-23(11-4-10-18)14-7-5-13(6-8-14)20-21-16-19-17(22-27-16)26-12-9-15(24)25-2/h5-8H,3-4,9,11-12H2,1-2H3/b21-20+", "smiles": "CCN(CCC#N)c1ccc(cc1)N=Nc1nc(SCCC(=O)OC)ns1"}, {"compound_id": 3436788, "pref_name": "(7-(4-HYDROXY-3-METHOXYBENZYLIDENE)-3-(4-HYDROXY-3-METHOXYPHENYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOL-2 YL)(PHENYL)METHANONE", "inchikey": "LAPWQOXTRDXPOZ-HMMYKYKNSA-N", "inchi": "InChI=1S/C29H28N2O5/c1-35-25-16-18(11-13-23(25)32)15-20-9-6-10-22-27(20)30-31(29(34)19-7-4-3-5-8-19)28(22)21-12-14-24(33)26(17-21)36-2/h3-5,7-8,11-17,22,28,32-33H,6,9-10H2,1-2H3/b20-15+", "smiles": "COc1cc(\\C=C\\2/CCCC3C(N(N=C23)C(=O)c4ccccc4)c5ccc(O)c(OC)c5)ccc1O"}, {"compound_id": 3259409, "pref_name": "BENZENESULFONYL FLUORIDE, 4-AMINO-", "inchikey": "BPUKPIBWYZWYQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6FNO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H,8H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)F"}, {"compound_id": 2320755, "pref_name": "MP-412", "inchikey": "JZDDKMMYGMSSFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28ClFN6O/c1-5-24(36)33-23-15-18(8-9-27(2,3)35-12-10-34(4)11-13-35)14-22-25(23)26(31-17-30-22)32-19-6-7-21(29)20(28)16-19/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32)", "smiles": "C=CC(=O)Nc1cc(C#CC(C)(C)N2CCN(C)CC2)cc2ncnc(Nc3ccc(F)c(Cl)c3)c12"}, {"compound_id": 3248828, "pref_name": "PHENOL, 2-[(DIMETHYLAMINO)METHYL]-6-ETHOXY-4-NITRO-", "inchikey": "UIOLKWYSNAUAQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O4/c1-4-17-10-6-9(13(15)16)5-8(11(10)14)7-12(2)3/h5-6,14H,4,7H2,1-3H3", "smiles": "CCOc1cc(cc(CN(C)C)c1O)[N+](=O)[O-]"}, {"compound_id": 3221241, "pref_name": "DONETIDINE", "inchikey": "XSGXHRIPYMREFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N5O3S/c1-25(2)12-16-5-6-17(28-16)13-29-9-8-22-20-23-11-15(19(27)24-20)10-14-4-3-7-21-18(14)26/h4-7,11H,3,8-10,12-13H2,1-2H3,(H2,22,23,24,27)", "smiles": "CN(C)Cc1oc(CSCCNC2=NC=C(CC3=CC=CNC3=O)C(=O)N2)cc1"}, {"compound_id": 3431995, "pref_name": "1-(4-CHLOROPHENYL)-3-PHENETHYLUREA ", "inchikey": "WEAZROGNZZIRPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2O/c16-13-6-8-14(9-7-13)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,18,19)", "smiles": "Clc1ccc(NC(=O)NCCc2ccccc2)cc1"}, {"compound_id": 3196085, "pref_name": "DIFLUFENZOPYR", "inchikey": "IRJQWZWMQCVOLA-DNTJNYDQSA-N", "inchi": "InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+", "smiles": "CC(=N/NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(O)=O"}, {"compound_id": 3449977, "pref_name": "(Z)-2-BENZYLIDENE-1-(1H-IMIDAZOL-1-YL)-3,3-DIMETHYLBUTAN-1-ONE", "inchikey": "QDSMLEMTSGOLMZ-SDNWHVSQSA-N", "inchi": "InChI=1S/C16H18N2O/c1-16(2,3)14(11-13-7-5-4-6-8-13)15(19)18-10-9-17-12-18/h4-12H,1-3H3/b14-11+", "smiles": "CC(C)(C)\\C(=C\\c1ccccc1)\\C(=O)n2ccnc2"}, {"compound_id": 3258565, "pref_name": "SILVEX, BUTOXYPROPYL ESTER", "inchikey": "UFYGEGSDUCLKNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21Cl3O4/c1-2-3-6-21-7-4-8-23-16(20)5-9-22-15-11-13(18)12(17)10-14(15)19/h10-11H,2-9H2,1H3", "smiles": "CCCCOCCCOC(=O)CCOc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3441142, "pref_name": "(Z)-PHENETHYL 3-PHENYLACRYLATE", "inchikey": "MJQVZIANGRDJBT-QXMHVHEDSA-N", "inchi": "InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11-", "smiles": "O=C(OCCc1ccccc1)\\C=C/c2ccccc2"}, {"compound_id": 3454442, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-3-METHYLBUT-2-ENAMIDE", "inchikey": "JQHPFGDZGAUCGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN2O/c1-9(2)13(8-16)14(18)17-10(3)11-4-6-12(15)7-5-11/h4-7,10H,1-3H3,(H,17,18)", "smiles": "CC(NC(=O)C(=C(C)C)C#N)c1ccc(Cl)cc1"}, {"compound_id": 2318982, "pref_name": "CETRIMIDE", "inchikey": "GLFDLEXFOHUASB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1", "smiles": "CCCCCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3451238, "pref_name": "(E)-4-PHENYL-6-STYRYL-2-THIOXO-1,2,3,4-TETRAHYDRO-PYRIMIDINE-5-CABOXYLIC ACID", "inchikey": "ADBWOGLJNCVNGH-VAWYXSNFSA-N", "inchi": "InChI=1S/C19H16N2O2S/c22-18(23)16-15(12-11-13-7-3-1-4-8-13)20-19(24)21-17(16)14-9-5-2-6-10-14/h1-12,17H,(H,22,23)(H2,20,21,24)/b12-11+", "smiles": "OC(=O)C1=C(NC(=S)NC1c2ccccc2)\\C=C\\c3ccccc3"}, {"compound_id": 3206022, "pref_name": "2,6-DIHYDROXYBENZONITRILE", "inchikey": "IEQIEHQVSNLTNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO2/c8-4-5-6(9)2-1-3-7(5)10/h1-3,9-10H", "smiles": "Oc1cccc(O)c1C#N"}, {"compound_id": 3253862, "pref_name": "BIS(METHOXYMETHYL)MELAMINE", "inchikey": "ZZQSSGSSJLWADI-UHFFFAOYSA-N", "smiles": "COCN(COC)C1=NC(=NC(=N1)N)N"}, {"compound_id": 3236431, "pref_name": "1-BUTANAMINE, 4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-", "inchikey": "OZYOAOYHMMDTNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35NO/c1-7-19(3,4)16-11-12-18(22-14-10-9-13-21)17(15-16)20(5,6)8-2/h11-12,15H,7-10,13-14,21H2,1-6H3", "smiles": "CCC(C)(C)c1ccc(OCCCCN)c(c1)C(C)(C)CC"}, {"compound_id": 3241339, "pref_name": "(R)-(-)-1,2-PROPANEDIOL", "inchikey": "DNIAPMSPPWPWGF-GSVOUGTGSA-N", "inchi": "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1", "smiles": "C[C@@H](O)CO"}, {"compound_id": 3233353, "pref_name": "9H-PURINE, 6,9-DIMETHYL-2-(METHYL6THIO)-", "inchikey": "IPTARUUTZWATJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4S/c1-5-6-7(12(2)4-9-6)11-8(10-5)13-3/h4H,1-3H3", "smiles": "CSC1=NC(C)=C2N=CN(C)C2=N1"}, {"compound_id": 3197536, "pref_name": "BUTANAMIDE, 2-[2-(2-METHOXY-5-NITROPHENYL)DIAZENYL]-N-(2-METHOXYPHENYL)-3-OXO-", "inchikey": "OQWQAIRBZGBTBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-10-12(22(25)26)8-9-16(14)28-3/h4-10,17H,1-3H3,(H,19,24)", "smiles": "COc1ccccc1NC(=O)C(N=Nc1cc(ccc1OC)[N+]([O-])=O)C(C)=O"}, {"compound_id": 3443908, "pref_name": "2-METHYL-9,10-DIHYDROCHROMENO[4,3-B]CYCLOPENTA[E]PYRIDIN-6(8H)-ONE", "inchikey": "MYGMGWWHBATQAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO2/c1-9-5-6-14-11(7-9)15-12(16(18)19-14)8-10-3-2-4-13(10)17-15/h5-8H,2-4H2,1H3", "smiles": "Cc1ccc2OC(=O)c3cc4CCCc4nc3c2c1"}, {"compound_id": 3438563, "pref_name": "[1-(4-CHLORO-BENZOYL)-5-METHOXY-2METHYL-1H-INDOL-3-YL]-ACETIC ACID 4-NITRO PHENYL ESTER", "inchikey": "UIKREBZEDGYYAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19ClN2O6/c1-15-21(14-24(29)34-19-9-7-18(8-10-19)28(31)32)22-13-20(33-2)11-12-23(22)27(15)25(30)16-3-5-17(26)6-4-16/h3-13H,14H2,1-2H3", "smiles": "COc1ccc2c(c1)c(CC(=O)Oc3ccc(cc3)[N+](=O)[O-])c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3453905, "pref_name": "2-METHOXY-N-METHYL-2-(3-PHENOXYPHENYL)ACETAMIDE", "inchikey": "XXTBXXOKQBLXIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO3/c1-17-16(18)15(19-2)12-7-6-10-14(11-12)20-13-8-4-3-5-9-13/h3-11,15H,1-2H3,(H,17,18)", "smiles": "CNC(=O)C(OC)c1cccc(Oc2ccccc2)c1"}, {"compound_id": 3448462, "pref_name": "(Z)-(4-CHLOROPHENYL)(2-((3-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "MCMBISZVCGNJNN-DIBXZPPDSA-N", "inchi": "InChI=1S/C21H16ClF3N2O2/c1-28-27-19(14-8-10-16(22)11-9-14)17-6-3-2-5-15(17)13-29-20-18(21(23,24)25)7-4-12-26-20/h2-12H,13H2,1H3/b27-19-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2COc3ncccc3C(F)(F)F"}, {"compound_id": 3436345, "pref_name": "5-NITRO-2-PROPYL-6-(PROPYLAMINO)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "NZVUSXOKTVZPKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O4/c1-3-8-19-16-11-6-5-7-12-15(11)13(10-14(16)21(24)25)18(23)20(9-4-2)17(12)22/h5-7,10,19H,3-4,8-9H2,1-2H3", "smiles": "CCCNc1c(cc2C(=O)N(CCC)C(=O)c3cccc1c23)[N+](=O)[O-]"}, {"compound_id": 3456138, "pref_name": "CHLORDIMEFORM", "inchikey": "STUSTWKEFDQFFZ-KPKJPENVSA-N", "inchi": "InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+", "smiles": "CN(C)\\C=N\\c1ccc(Cl)cc1C"}, {"compound_id": 3233177, "pref_name": "4,4'-METHYLENEBIS(N,N-DIGLYCIDYLANILINE)", "inchikey": "FAUAZXVRLVIARB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2", "smiles": "C(C1CO1)N(CC1CO1)c1ccc(Cc2ccc(cc2)N(CC2CO2)CC2CO2)cc1"}, {"compound_id": 3245949, "pref_name": "PROPYPERONE", "inchikey": "JMIUUTJADPMZTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33FN2O2/c1-2-22(28)23(26-15-4-3-5-16-26)12-17-25(18-13-23)14-6-7-21(27)19-8-10-20(24)11-9-19/h8-11H,2-7,12-18H2,1H3", "smiles": "CCC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3"}, {"compound_id": 3202343, "pref_name": "ALLYL BROMIDE", "inchikey": "BHELZAPQIKSEDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2", "smiles": "BrCC=C"}, {"compound_id": 3194292, "pref_name": "NITRAPYRIN", "inchikey": "DCUJJWWUNKIJPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H", "smiles": "Clc1cccc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3446229, "pref_name": "1-(2,4-DIMETHYLPHENYL)-3-(4-METHOXYBENZOFURAN-5-YL)-5-PHENYL-1H-PYRAZOLE", "inchikey": "RUWXUTQETRZGKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N2O2/c1-17-9-11-23(18(2)15-17)28-24(19-7-5-4-6-8-19)16-22(27-28)20-10-12-25-21(13-14-30-25)26(20)29-3/h4-16H,1-3H3", "smiles": "COc1c(ccc2occc12)c3cc(c4ccccc4)n(n3)c5ccc(C)cc5C"}, {"compound_id": 3442615, "pref_name": "4-{[(1R,4S,5R,8R,9S,12R,13R)-9-BROMO-1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.0^{4,13}.0^{8,13}]HEXADECAN-10-YL]AMINO}-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]PHENOL", "inchikey": "QIHQBEIQKLNAAH-AQOWSQLLSA-N", "inchi": "InChI=1S/C27H40BrN3O5/c1-17-5-8-22-26(3,28)23(33-24-27(22)20(17)9-10-25(2,34-24)35-36-27)29-19-6-7-21(32)18(15-19)16-31-13-11-30(4)12-14-31/h6-7,15,17,20,22-24,29,32H,5,8-14,16H2,1-4H3/t17-,20+,22+,23?,24-,25-,26+,27-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@](C)(Br)C(Nc3ccc(O)c(CN4CCN(C)CC4)c3)O[C@@H]5O[C@@]6(C)CC[C@@H]1[C@@]25OO6"}, {"compound_id": 3222150, "pref_name": "20-ETHYL-1,16-DIMETHOXYACONITANE-8,14-DIOL (ACONOSINE)", "inchikey": "VCOQRRVEIUTMFC-XSRLUBOPSA-N", "inchi": "InChI=1S/C22H35NO4/c1-4-23-10-11-5-6-17(27-3)22-13(11)8-15(20(22)23)21(25)9-16(26-2)12-7-14(22)18(21)19(12)24/h11-20,24-25H,4-10H2,1-3H3", "smiles": "CCN1C[C@@H]2CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC"}, {"compound_id": 3228030, "pref_name": "ETHYL 2-METHYLBUT-3-ENOATE", "inchikey": "WDCCXADRWCXXOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4,6H,1,5H2,2-3H3", "smiles": "CCOC(=O)C(C)C=C"}, {"compound_id": 3255167, "pref_name": "N-CYCLOPROPYL (2E,6Z)-NONADIENAMIDE", "inchikey": "BTSTZWOTLKSKHV-ODYTWBPASA-N", "inchi": "InChI=1S/C12H19NO/c1-2-3-4-5-6-7-8-12(14)13-11-9-10-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,13,14)/b4-3-,8-7+", "smiles": "O=C(/C=C/CCC=C/CC)NC1CC1"}, {"compound_id": 3233699, "pref_name": "2-CHLOROETHYL ACRYLATE", "inchikey": "WHBAYNMEIXUTJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2", "smiles": "ClCCOC(=O)C=C"}, {"compound_id": 3229312, "pref_name": "PHOSPHINIC ACID, P,P-DIETHYL-, ALUMINUM SALT (3:1)", "inchikey": "XSAOTYCWGCRGCP-UHFFFAOYSA-K", "inchi": "InChI=1S/3C4H11O2P.Al/c3*1-3-7(5,6)4-2;/h3*3-4H2,1-2H3,(H,5,6);/q;;;+3/p-3", "smiles": "[Al+3].CCP([O-])(=O)CC.CCP([O-])(=O)CC.CCP([O-])(=O)CC"}, {"compound_id": 3454608, "pref_name": "N-(3-(BENZYLTHIO)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-4-CHLOROANILINE", "inchikey": "CZWNDWIUTBEGGC-OBGWFSINSA-N", "inchi": "InChI=1S/C16H14ClN3S2/c1-20-16(21-11-12-5-3-2-4-6-12)19-15(22-20)18-14-9-7-13(17)8-10-14/h2-10H,11H2,1H3/b18-15+", "smiles": "CN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1SCc3ccccc3"}, {"compound_id": 3236217, "pref_name": "N,N'-2-PHENYLENEDIMALEIMIDE", "inchikey": "UFFVWIGGYXLXPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O4/c17-11-5-6-12(18)15(11)9-3-1-2-4-10(9)16-13(19)7-8-14(16)20/h1-8H", "smiles": "O=C1C=CC(=O)N1c1c(cccc1)N1C(=O)C=CC1=O"}, {"compound_id": 3443933, "pref_name": "N,N-DIMETHYL-2-(3-NITROPHENOXY)ETHANAMINE", "inchikey": "RFYYSGPYUDWKDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O3/c1-11(2)6-7-15-10-5-3-4-9(8-10)12(13)14/h3-5,8H,6-7H2,1-2H3", "smiles": "CN(C)CCOc1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3435404, "pref_name": "N-TERT-BUTYL-4-METHYL-N'-(2-METHYLBENZOYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "IEPSOOCRFMRMQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O2S/c1-10-8-6-7-9-12(10)14(21)18-20(16(3,4)5)15(22)13-11(2)17-19-23-13/h6-9H,1-5H3,(H,18,21)", "smiles": "Cc1ccccc1C(=O)NN(C(=O)c2snnc2C)C(C)(C)C"}, {"compound_id": 3197318, "pref_name": "GLYCINE, N-[5-(ACETYLAMINO)-4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-2-METHOXYPHENYL]-N-2-PROPENYL-, METHYL ESTER", "inchikey": "ZBFUAGPRXUDDAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21BrN6O8/c1-5-6-26(11-20(30)36-4)17-9-15(23-12(2)29)16(10-19(17)35-3)24-25-21-14(22)7-13(27(31)32)8-18(21)28(33)34/h5,7-10H,1,6,11H2,2-4H3,(H,23,29)/b25-24+", "smiles": "COC(=O)CN(CC=C)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3258258, "pref_name": "5'-OXO-CLINDAMYCIN- SULFOXID", "inchikey": "YKFTZWIBEFZWFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31ClN2O7S/c1-5-6-9-7-10(21(3)17(9)26)16(25)20-11(8(2)19)15-13(23)12(22)14(24)18(28-15)29(4)27/h8-15,18,22-24H,5-7H2,1-4H3,(H,20,25)", "smiles": "CCCC1CC(N(C)C1=O)C(=O)NC(C(C)Cl)C1OC(C(O)C(O)C1O)S(C)=O"}, {"compound_id": 3198383, "pref_name": "SODIUM HYDROXYTRIPHENYLBORATE(1-)", "inchikey": "SUZMSMLUONFLDA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16BO.Na/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-15,20H;/q-1;+1", "smiles": "[Na+].O[B-](c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3123091, "pref_name": "EVIXAPODLIN", "inchikey": "OIIOPWHTJZYKIL-PMACEKPBSA-N", "inchi": "InChI=1S/C34H36Cl2N8O4/c1-47-33-27(15-37-13-19-9-11-29(45)41-19)39-17-25(43-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-18-40-28(34(44-26)48-2)16-38-14-20-10-12-30(46)42-20/h3-8,17-20,37-38H,9-16H2,1-2H3,(H,41,45)(H,42,46)/t19-,20-/m0/s1", "smiles": "COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1"}, {"compound_id": 3443693, "pref_name": "3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-1-((4-METHYLPIPERIDIN-1-YL)METHYL)INDOLIN-2-ONE", "inchikey": "FDXFELRGDQLNHU-IVQJCJPDSA-N", "inchi": "InChI=1S/C29H33ClN6O4/c1-17-7-9-35(10-8-17)16-36-22-6-5-20(30)14-21(22)25(28(36)37)33-29-32-15-19(27(31)34-29)11-18-12-23(38-2)26(40-4)24(13-18)39-3/h5-6,12-15,17H,7-11,16H2,1-4H3,(H2,31,32,34)/b33-25-", "smiles": "COc1cc(Cc2cnc(\\N=C\\3/C(=O)N(CN4CCC(C)CC4)c5ccc(Cl)cc35)nc2N)cc(OC)c1OC"}, {"compound_id": 3256050, "pref_name": "3-PENTANOL", "inchikey": "AQIXEPGDORPWBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3", "smiles": "CCC(O)CC"}, {"compound_id": 3210840, "pref_name": "BENZYLBIS(2-HYDROXYETHYL)OCTADECYLAMMONIUM CHLORIDE", "inchikey": "AYRXBFHUMVFQCM-UHFFFAOYSA-M", "inchi": "InChI=1/C29H54NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(24-26-31,25-27-32)28-29-21-18-17-19-22-29;/h17-19,21-22,31-32H,2-16,20,23-28H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](CC=1C=CC=CC1)(CCO)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3449882, "pref_name": "4-METHYL-N-TETRADECYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "VXMSLUMBBRVXLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33Cl3N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23-18-25-16(2)24-17(26-18)19(20,21)22/h3-15H2,1-2H3,(H,23,24,25,26)", "smiles": "CCCCCCCCCCCCCCNc1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3215325, "pref_name": "1-HYDROXY-4-SULPHONATONAPHTHALENE-2-DIAZONIUM", "inchikey": "TUXAJHDLJHMOQB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6N2O4S/c11-12-8-5-9(17(14,15)16)6-3-1-2-4-7(6)10(8)13/h1-5H,(H-,13,14,15,16)", "smiles": "N#[N+]C=1C=C(C=2C=CC=CC2C1O)S(=O)(=O)[O-]"}, {"compound_id": 3215640, "pref_name": "1,3-BENZENEDICARBOXYLIC ACID, SODIUM SALT (1:2)", "inchikey": "GZCKIUIIYCBICZ-UHFFFAOYSA-L", "inchi": "InChI=1S/C8H6O4.2Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]C(=O)C1=CC(=CC=C1)C([O-])=O"}, {"compound_id": 3446715, "pref_name": "2-(2,4-DIFLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-4-TRIMETHYLSILYL-2-BUTANOL", "inchikey": "FNNMOKIDUYOZAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21F2N3OSi/c1-22(2,3)7-6-15(21,9-20-11-18-10-19-20)13-5-4-12(16)8-14(13)17/h4-5,8,10-11,21H,6-7,9H2,1-3H3", "smiles": "C[Si](C)(C)CCC(O)(Cn1cncn1)c2ccc(F)cc2F"}, {"compound_id": 3446064, "pref_name": "2,5-DICHLOROFLUOROBENZENE", "inchikey": "BJQTYCQGIXZSNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2F/c7-4-1-2-5(8)6(9)3-4/h1-3H", "smiles": "Fc1cc(Cl)ccc1Cl"}, {"compound_id": 3256981, "pref_name": "DICYCLOHEXYL TARTRATE", "inchikey": "UXHUJQMSTNOTRT-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O6/c17-13(15(19)21-11-7-3-1-4-8-11)14(18)16(20)22-12-9-5-2-6-10-12/h11-14,17-18H,1-10H2", "smiles": "O=C(OC1CCCCC1)C(O)C(O)C(=O)OC2CCCCC2"}, {"compound_id": 3224153, "pref_name": "ETHYL 4-HYDROXY-2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1-CARBOXYLATE", "inchikey": "VBHJRLVIPZBBRT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,9-10,13H,5,7H2,1-4H3", "smiles": "O=C(OCC)C1C(=CC(O)CC1(C)C)C"}, {"compound_id": 3455003, "pref_name": "N1-(5-CHLORO-2-METHYLPHENYL)-3-IODO-N2-ISOPROPYLPHTHALAMIDE", "inchikey": "VBHUKBPKDKJJDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClIN2O2/c1-10(2)21-18(24)16-13(5-4-6-14(16)20)17(23)22-15-9-12(19)8-7-11(15)3/h4-10H,1-3H3,(H,21,24)(H,22,23)", "smiles": "CC(C)NC(=O)c1c(I)cccc1C(=O)Nc2cc(Cl)ccc2C"}, {"compound_id": 3219449, "pref_name": "A-[2-(METHYLAMINO)ETHYL]BENZYL ALCOHOL", "inchikey": "XXSDCGNHLFVSET-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3", "smiles": "OC(C=1C=CC=CC1)CCNC"}, {"compound_id": 3446518, "pref_name": "PENTANE-1,5-DI-ISOBUTANOATE", "inchikey": "IFNNACPMFGAORW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-10(2)12(14)16-8-6-5-7-9-17-13(15)11(3)4/h10-11H,5-9H2,1-4H3", "smiles": "CC(C)C(=O)OCCCCCOC(=O)C(C)C"}, {"compound_id": 3221566, "pref_name": "N,N'-METHANETETRAYLBIS(4-NITROANILINE)", "inchikey": "JYGXGJKTQJJNCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N4O4/c18-16(19)12-5-1-10(2-6-12)14-9-15-11-3-7-13(8-4-11)17(20)21/h1-8H", "smiles": "[O-][N+](=O)c1ccc(cc1)N=C=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3207786, "pref_name": "1-ACETYL-3-PHENYLUREA", "inchikey": "RUPVBKFFZNPEPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O2/c1-7(12)10-9(13)11-8-5-3-2-4-6-8/h2-6H,1H3,(H2,10,11,12,13)", "smiles": "CC(=O)NC(=O)Nc1ccccc1"}, {"compound_id": 3206310, "pref_name": "SODIUM [2-[(2-HYDROXYETHYL)-2-(1-OXO-9-OCTADECENYL)AMINO]ETHYL] MALEATE", "inchikey": "NFARNZJBVJZSGZ-NBFCZWCFSA-N", "inchi": "InChI=1S/C26H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27-23(20-21-28)22-33-26(32)19-18-25(30)31/h9-10,18-19,23,28H,2-8,11-17,20-22H2,1H3,(H,27,29)(H,30,31)/b10-9-,19-18?", "smiles": "[Na+].CCCCCCCCC=C/CCCCCCCC(=O)NC(CCO)COC(=O)C=C/C([O-])=O"}, {"compound_id": 3202803, "pref_name": "(Z)-PENTA-1,3-DIENE", "inchikey": "PMJHHCWVYXUKFD-PLNGDYQASA-N", "inchi": "InChI=1/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3", "smiles": "CC=C/C=C"}, {"compound_id": 3454907, "pref_name": "3-ETHYL-4-PROPYL-2,6,7-TRIOXA-1-PHOSPHA-BICYCLO[2.2.2]OCTANE1-SULFIDE", "inchikey": "OWFFCDUVEQIDNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17O3PS/c1-3-5-9-6-10-13(14,11-7-9)12-8(9)4-2/h8H,3-7H2,1-2H3", "smiles": "CCCC12COP(=S)(OC1)OC2CC"}, {"compound_id": 3212263, "pref_name": "2,4,4-TRIMETHYLPENTAN-2-YL 3-(5,5-DIMETHYLHEXYL)DIOXIRANE-3-CARBOXYLATE", "inchikey": "CRJIYMRJTJWVLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O4/c1-15(2,3)11-9-10-12-18(21-22-18)14(19)20-17(7,8)13-16(4,5)6/h9-13H2,1-8H3", "smiles": "CC(C)(C)CCCCC1(OO1)C(=O)OC(C)(C)CC(C)(C)C"}, {"compound_id": 3433044, "pref_name": "N-(4-(3,3-DICHLOROALLYLOXY)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "RYMHVUAVHRKINR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2F2N2O3/c18-14(19)8-9-26-11-6-4-10(5-7-11)22-17(25)23-16(24)15-12(20)2-1-3-13(15)21/h1-8H,9H2,(H2,22,23,24,25)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(OCC=C(Cl)Cl)cc2"}, {"compound_id": 3220973, "pref_name": "ISO-C13 ALCOHOL, 19 EO", "inchikey": "PRDNVYCMGBOTMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H104O20/c1-51(2)11-9-7-5-3-4-6-8-10-13-53-15-17-55-19-21-57-23-25-59-27-29-61-31-33-63-35-37-65-39-41-67-43-45-69-47-49-71-50-48-70-46-44-68-42-40-66-38-36-64-34-32-62-30-28-60-26-24-58-22-20-56-18-16-54-14-12-52/h51-52H,3-50H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3205021, "pref_name": "2-(2-CHLORO-4-NITROPHENYLAZO)-5-METHOXY-P-TOLUIDINE", "inchikey": "BUHDOMOJOMCPRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13ClN4O3/c1-8-5-13(11(16)7-14(8)22-2)18-17-12-4-3-9(19(20)21)6-10(12)15/h3-7H,16H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC=2C=C(C(OC)=CC2N)C)C(Cl)=C1"}, {"compound_id": 3203931, "pref_name": "PSEUDOUREA, 2,2-ETHYLENEDITHIODI-, DIHYDROBROMIDE", "inchikey": "VABTXEYLYWGJRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N4S2/c5-3(6)9-1-2-10-4(7)8/h1-2H2,(H3,5,6)(H3,7,8)", "smiles": "[Br].NC(=N)SCCSC(=N)N"}, {"compound_id": 3220666, "pref_name": "4,6-BIS[[4-(PHENYLAMINO)PHENYL]AZO]RESORCINOL", "inchikey": "KHRLXDLDLKBFRP-UHFFFAOYSA-N", "inchi": "InChI=1/C30H24N6O2/c37-29-20-30(38)28(36-34-26-17-13-24(14-18-26)32-22-9-5-2-6-10-22)19-27(29)35-33-25-15-11-23(12-16-25)31-21-7-3-1-4-8-21/h1-20,31-32,37-38H", "smiles": "OC=1C=C(O)C(N=NC2=CC=C(C=C2)NC=3C=CC=CC3)=CC1N=NC4=CC=C(C=C4)NC=5C=CC=CC5"}, {"compound_id": 3252297, "pref_name": "1H-INDEN-1-ONE, 5-CHLORO-2,3-DIHYDRO-", "inchikey": "MEDSHTHCZIOVPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2", "smiles": "Clc1ccc2C(=O)CCc2c1"}, {"compound_id": 3430893, "pref_name": "4-CHLORO-N'-((2-HYDROXYNAPHTHALEN-1-YL)METHYLENE)BENZOHYDRAZIDE ", "inchikey": "IPAUMSQKBXLIJN-RGVLZGJSSA-N", "inchi": "InChI=1S/C18H13ClN2O2/c19-14-8-5-13(6-9-14)18(23)21-20-11-16-15-4-2-1-3-12(15)7-10-17(16)22/h1-11,22H,(H,21,23)/b20-11+", "smiles": "Oc1ccc2ccccc2c1\\C=N\\NC(=O)c3ccc(Cl)cc3"}, {"compound_id": 3211346, "pref_name": "ETOSALAMIDE", "inchikey": "XBNRCMFFZFCWMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c1-2-14-7-8-15-10-6-4-3-5-9(10)11(12)13/h3-6H,2,7-8H2,1H3,(H2,12,13)", "smiles": "CCOCCOc1ccccc1C(N)=O"}, {"compound_id": 3439611, "pref_name": "1,1'-(1,4-PHENYLENE)BIS(3-(3-NITROPHENYL)PROP-2-EN-1-ONE)", "inchikey": "XWHZJYRQVLXHNM-FNCQTZNRSA-N", "inchi": "InChI=1S/C24H16N2O6/c27-23(13-7-17-3-1-5-21(15-17)25(29)30)19-9-11-20(12-10-19)24(28)14-8-18-4-2-6-22(16-18)26(31)32/h1-16H/b13-7+,14-8+", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\C(=O)c2ccc(cc2)C(=O)\\C=C\\c3cccc(c3)[N+](=O)[O-])c1"}, {"compound_id": 3452325, "pref_name": "2-(3-(4-CHLOROPHENYL)-2-((4-METHOXYBENZYLIDENE)HYDRAZONO)-2,3-DIHYDROTHIAZOL-4-YL)BENZENE-1,4-DIOL", "inchikey": "JRNPAQFFHLOAFS-SCHRPIHLSA-N", "inchi": "InChI=1S/C23H18ClN3O3S/c1-30-19-9-2-15(3-10-19)13-25-26-23-27(17-6-4-16(24)5-7-17)21(14-31-23)20-12-18(28)8-11-22(20)29/h2-14,28-29H,1H3/b25-13+,26-23-", "smiles": "COc1ccc(\\C=N\\N=C\\2/SC=C(N2c3ccc(Cl)cc3)c4cc(O)ccc4O)cc1"}, {"compound_id": 3254406, "pref_name": "2,4-DIVINYLPYRIDINE", "inchikey": "DZPSSIZUIOHRNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-3-8-5-6-10-9(4-2)7-8/h3-7H,1-2H2", "smiles": "C=Cc1cc(C=C)ncc1"}, {"compound_id": 3223923, "pref_name": "PENTANE, 1,1-DIMETHOXY-", "inchikey": "VMOZJXZMOQSSMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O2/c1-4-5-6-7(8-2)9-3/h7H,4-6H2,1-3H3", "smiles": "CCCCC(OC)OC"}, {"compound_id": 3455946, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)QUINAZOLINE", "inchikey": "DNHTVKNKQOZJIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4/c1-9-7-10(2)17(16-9)13-14-8-11-5-3-4-6-12(11)15-13/h3-8H,1-2H3", "smiles": "Cc1cc(C)n(n1)c2ncc3ccccc3n2"}, {"compound_id": 3248732, "pref_name": "4-DIBENZYLAMINO-3-ETHOXYANILINE", "inchikey": "AGKXGFQHIDJYGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O/c1-2-25-22-15-20(23)13-14-21(22)24(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17,23H2,1H3", "smiles": "CCOc1c(ccc(N)c1)N(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3252941, "pref_name": "1-DECYL-3-METHYLINDAN", "inchikey": "RTYGVBRBJCTRMM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H32/c1-3-4-5-6-7-8-9-10-13-18-16-17(2)19-14-11-12-15-20(18)19/h11-12,14-15,17-18H,3-10,13,16H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C(C)CC2CCCCCCCCCC"}, {"compound_id": 3459308, "pref_name": "3-METHYL-4-((5-METHYL-2-PHENYL-1H-INDOL-3-YL)(2-PHENYL-1H-INDOL-3-YL)METHYL)-1H-PYRAZOL-5(4H)-ONE", "inchikey": "SPUKSKIBIOTREC-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H28N4O/c1-20-17-18-27-25(19-20)30(33(36-27)23-13-7-4-8-14-23)31(28-21(2)37-38-34(28)39)29-24-15-9-10-16-26(24)35-32(29)22-11-5-3-6-12-22/h3-19,28,31,35-36H,1-2H3,(H,38,39)", "smiles": "CC1=NNC(=O)C1C(c2c([nH]c3ccccc23)c4ccccc4)c5c([nH]c6ccc(C)cc56)c7ccccc7"}, {"compound_id": 3217370, "pref_name": "1,3-DIISOPROPENYLBENZENE", "inchikey": "IBVPVTPPYGGAEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8H,1,3H2,2,4H3", "smiles": "CC(=C)c1cccc(c1)C(C)=C"}, {"compound_id": 3251315, "pref_name": "1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 6-AMINO-2-(2,4-DIMETHYLPHENYL)-", "inchikey": "FQLZTPSAVDHUKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O2/c1-11-6-9-17(12(2)10-11)22-19(23)14-5-3-4-13-16(21)8-7-15(18(13)14)20(22)24/h3-10H,21H2,1-2H3", "smiles": "Cc1ccc(N2C(=O)c3cccc4c(N)ccc(C2=O)c34)c(C)c1"}, {"compound_id": 3195872, "pref_name": "4-BROMO-A-PROPYLBENZYL ALCOHOL", "inchikey": "DQQQQAUVVHNVPH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13BrO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,10,12H,2-3H2,1H3", "smiles": "BrC1=CC=C(C=C1)C(O)CCC"}, {"compound_id": 3433478, "pref_name": "(E)-DIETHYL(3-AMINO-2-CYANO-1-(METHYLTHIO)-3-OXOPROP-1-ENYLAMINO)(2-FLUOROPHENYL)METHYLPHOSPHONATE", "inchikey": "BMVLKNNDVPWDGE-FOWTUZBSSA-N", "inchi": "InChI=1S/C16H21FN3O4PS/c1-4-23-25(22,24-5-2)15(11-8-6-7-9-13(11)17)20-16(26-3)12(10-18)14(19)21/h6-9,15,20H,4-5H2,1-3H3,(H2,19,21)/b16-12+", "smiles": "CCOP(=O)(OCC)C(N\\C(=C(\\C#N)/C(=O)N)\\SC)c1ccccc1F"}, {"compound_id": 3225116, "pref_name": "POTASSIUM SELENOCYANATE", "inchikey": "GLBGTRIHJMPIPD-UHFFFAOYSA-N", "inchi": "InChI=1/CHNSe.K/c2-1-3;/h3H;/q;+1/p-1", "smiles": "[K+].[Se-]C#N"}, {"compound_id": 3450248, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3-METHYL-5-VINYLBENZOHYDRAZIDE", "inchikey": "JHZBYVYHQWGNBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O2/c1-7-17-9-11-19(12-10-17)21(26)24-25(23(4,5)6)22(27)20-14-16(3)13-18(8-2)15-20/h8-15H,2,7H2,1,3-6H3,(H,24,26)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C=C)c2)C(C)(C)C"}, {"compound_id": 3257569, "pref_name": "N-[2-[(2-HYDROXYETHYL)AMINO]ETHYL]-9,12,15-OCTADECATRIENAMIDE", "inchikey": "CILZLMIUIYKBRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-18-23-20-21-25/h3-4,6-7,9-10,23,25H,2,5,8,11-21H2,1H3,(H,24,26)", "smiles": "O=C(NCCNCCO)CCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 3437290, "pref_name": "2-(4-FLUOROPHENYL)-5-(4-METHOXYPHENYL)-6-(4-(METHYLTHIO)PHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "HDALJRFZNBLHBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18FN3OS2/c1-29-19-11-5-16(6-12-19)22-21(15-7-13-20(30-2)14-8-15)26-24-28(22)27-23(31-24)17-3-9-18(25)10-4-17/h3-14H,1-2H3", "smiles": "COc1ccc(cc1)c2c(nc3sc(nn23)c4ccc(F)cc4)c5ccc(SC)cc5"}, {"compound_id": 3256924, "pref_name": "5-METHYLPYRIDINE-2-CARBONITRILE", "inchikey": "LIEQVZZZYLHNRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2/c1-6-2-3-7(4-8)9-5-6/h2-3,5H,1H3", "smiles": "Cc1cnc(cc1)C#N"}, {"compound_id": 3446689, "pref_name": "CYFLOMETOFEN", "inchikey": "AWSZRJQNBMEZOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3", "smiles": "COCCOC(=O)C(C#N)(C(=O)c1ccccc1C(F)(F)F)c2ccc(cc2)C(C)(C)C"}, {"compound_id": 3215058, "pref_name": "DODECANAL, 2-METHYL-", "inchikey": "ISZREKMLQKLUDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h12-13H,3-11H2,1-2H3", "smiles": "CCCCCCCCCCC(C)C=O"}, {"compound_id": 2128593, "pref_name": "ULIXERTINIB", "inchikey": "KSERXGMCDHOLSS-LJQANCHMSA-N", "inchi": "InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1", "smiles": "CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1"}, {"compound_id": 3205240, "pref_name": "N-(1-GLYCYL-L-PROLYL)-ALANINE", "inchikey": "GGLIDLCEPDHEJO-MLWJPKLSSA-N", "inchi": "InChI=1/C10H17N3O4/c1-6(10(16)17)12-9(15)7-3-2-4-13(7)8(14)5-11/h6-7H,2-5,11H2,1H3,(H,12,15)(H,16,17)", "smiles": "O=C(O)C(NC(=O)C1N(C(=O)CN)CCC1)C"}, {"compound_id": 3452163, "pref_name": "4-{4-[2-AMINO-6-(4-NITRO-PHENYL)-PYRIMIDIN-4-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "SKMJSVMHZUDADM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17N5O4/c26-25-28-20(13-21(29-25)16-7-11-18(12-8-16)30(32)33)15-5-9-17(10-6-15)27-22-14-24(31)34-23-4-2-1-3-19(22)23/h1-14,27H,(H2,26,28,29)", "smiles": "Nc1nc(cc(n1)c2ccc(cc2)[N+](=O)[O-])c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3220964, "pref_name": "PIPETHANATE", "inchikey": "RZWPJFMNFATBEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2", "smiles": "[Cl-].OC(C(=O)OCC[NH+]1CCCCC1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3212786, "pref_name": "[2-(1-BUTOXYETHOXY)ETHYL]BENZENE", "inchikey": "JBEADRDKGADTFN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-3-4-11-15-13(2)16-12-10-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3", "smiles": "O(CCC=1C=CC=CC1)C(OCCCC)C"}, {"compound_id": 3251765, "pref_name": "AMIPIZONE", "inchikey": "XLPRXUBGRAQWEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3O2/c1-8-7-12(19)17-18-13(8)10-3-5-11(6-4-10)16-14(20)9(2)15/h3-6,8-9,13H,7H2,1-2H3,(H,16,20)", "smiles": "CC(Cl)C(=O)Nc1ccc(cc1)C2=NNC(=O)CC2C"}, {"compound_id": 3456186, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-4-ETHOXY-N-ETHYL-1,5-DIMETHYL-3-NITRO-1H-PYRROL-2-AMINE", "inchikey": "VMRBDXKQOWSDHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN4O3/c1-5-20(10-12-7-8-13(17)18-9-12)16-14(21(22)23)15(24-6-2)11(3)19(16)4/h7-9H,5-6,10H2,1-4H3", "smiles": "CCOc1c(C)n(C)c(N(CC)Cc2ccc(Cl)nc2)c1[N+](=O)[O-]"}, {"compound_id": 3453820, "pref_name": "S-PROPYL N-METHYL-P-(2-OXOOXAZOLIDIN-3-YL)PHOSPHONAMIDOTHIOATE", "inchikey": "XPRXXIFKAXSYCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N2O3PS/c1-3-6-14-13(11,8-2)9-4-5-12-7(9)10/h3-6H2,1-2H3,(H,8,11)", "smiles": "CCCSP(=O)(NC)N1CCOC1=O"}, {"compound_id": 3258582, "pref_name": "HEXAMINOLEVULINIC ACID", "inchikey": "RYQOILLJDKPETL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3", "smiles": "CCCCCCOC(=O)CCC(=O)CN"}, {"compound_id": 3251572, "pref_name": "2,2'-BIPIPERIDYL", "inchikey": "QFDISQIDKZUABE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20N2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H2", "smiles": "N1(N2CCCCC2)CCCCC1"}, {"compound_id": 3248733, "pref_name": "STILBAZIUM IODIDE", "inchikey": "BYIRBDUHSVOFLU-UHFFFAOYSA-M", "inchi": "InChI=1/C31H36N3.HI/c1-2-34-30(20-14-26-10-16-28(17-11-26)32-22-3-4-23-32)8-7-9-31(34)21-15-27-12-18-29(19-13-27)33-24-5-6-25-33;/h7-21H,2-6,22-25H2,1H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=C(C=CC2=CC=C(C=C2)N3CCCC3)[N+](=C(C1)C=CC4=CC=C(C=C4)N5CCCC5)CC"}, {"compound_id": 3460331, "pref_name": "2-(2-AMINO-4-METHOXYPHENYL)ISOINDOLINE-1,3-DIONE", "inchikey": "TWGAVAHVXNEJFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3/c1-20-9-6-7-13(12(16)8-9)17-14(18)10-4-2-3-5-11(10)15(17)19/h2-8H,16H2,1H3", "smiles": "COc1ccc(N2C(=O)c3ccccc3C2=O)c(N)c1"}, {"compound_id": 3228947, "pref_name": "(R)-4-HYDROXYPHENYLGLYCINE", "inchikey": "DQLYTFPAEVJTFM-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H9NO3/c9-7(8(11)12)5-2-1-3-6(10)4-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1", "smiles": "N[C@@H](C(O)=O)c1cccc(O)c1"}, {"compound_id": 3203498, "pref_name": "BENZO[1,2-B:4,5-B']DIFURAN-2,6-DIONE, 3-PHENYL-7-(4-PROPOXYPHENYL)-", "inchikey": "ITMNEINISUYYJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18O5/c1-2-12-28-17-10-8-16(9-11-17)23-19-14-20-18(13-21(19)30-25(23)27)22(24(26)29-20)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3", "smiles": "CCCOC1=CC=C(C=C1)C1=C2C=C3OC(=O)C(=C3C=C2OC1=O)C1=CC=CC=C1"}, {"compound_id": 3446565, "pref_name": "3-CHLORO-N-(5-CHLORO-2-NITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "ZLYLUNQLMZOGQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5Cl2F6N3O2/c14-7-3-9(10(24(25)26)2-6(7)13(19,20)21)23-11-8(15)1-5(4-22-11)12(16,17)18/h1-4H,(H,22,23)", "smiles": "[O-][N+](=O)c1cc(c(Cl)cc1Nc2ncc(cc2Cl)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3200215, "pref_name": "ISOPROPYL ETHER", "inchikey": "ZAFNJMIOTHYJRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3", "smiles": "CC(C)OC(C)C"}, {"compound_id": 3222403, "pref_name": "2-HYDROXYETHYL SALICYLATE", "inchikey": "LVYLCBNXHHHPSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2", "smiles": "OCCOC(=O)c1ccccc1O"}, {"compound_id": 3255624, "pref_name": "N-(5-HEXENYL)NONANE-1,9-DIAMIDE", "inchikey": "BJBODOVMLCDGOC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28N2O2/c1-2-3-4-10-13-17-15(19)12-9-7-5-6-8-11-14(16)18/h2H,1,3-13H2,(H2,16,18)(H,17,19)", "smiles": "O=C(N)CCCCCCCC(=O)NCCCCC=C"}, {"compound_id": 3232850, "pref_name": "1'2'-ETHENYLBUFURALOL", "inchikey": "FVNDVONSLMNGES-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h5-9,13,17-18H,1,10H2,2-4H3", "smiles": "C=Cc1cccc2cc(C(CNC(C)(C)C)O)oc12"}, {"compound_id": 3444482, "pref_name": "4-(3-OXO-3-(5-(N-(4-(TRIFLUOROMETHYLTHIO)PHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "FOBRVWVDIAQJRQ-MHWRWJLKSA-N", "inchi": "InChI=1S/C30H23F3N2O7S2/c1-18(36)41-26-15-9-20(17-27(26)42-19(2)37)10-16-29(38)34-25-7-3-6-24-23(25)5-4-8-28(24)44(39,40)35-21-11-13-22(14-12-21)43-30(31,32)33/h3-17,35H,1-2H3,(H,34,38)/b16-10+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4ccc(SC(F)(F)F)cc4)cc1OC(=O)C"}, {"compound_id": 2126743, "pref_name": "FLUMATINIB", "inchikey": "BJCJYEYYYGBROF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)", "smiles": "Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1"}, {"compound_id": 3230110, "pref_name": "5,5-DIMETHOXYPENT-2-ENE", "inchikey": "HVRTZYMKKYFPTO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O2/c1-4-5-6-7(8-2)9-3/h4-5,7H,6H2,1-3H3", "smiles": "O(C)C(OC)CC=CC"}, {"compound_id": 3259619, "pref_name": "TRILACTIN", "inchikey": "QFZKSWMAYXNSEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O9/c1-6(13)10(16)19-4-9(21-12(18)8(3)15)5-20-11(17)7(2)14/h6-9,13-15H,4-5H2,1-3H3", "smiles": "CC(O)C(=O)OCC(COC(=O)C(C)O)OC(=O)C(C)O"}, {"compound_id": 3240813, "pref_name": "BENZENEPROPANOIC ACID, 4-NITRO-.BETA.-OXO-, ETHYL ESTER", "inchikey": "NGRXSVFCLHVGKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3", "smiles": "CCOC(=O)CC(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3248360, "pref_name": "PAROXYPROPIONE", "inchikey": "RARSHUDCJQSEFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3", "smiles": "CCC(=O)c1ccc(O)cc1"}, {"compound_id": 3452349, "pref_name": "2[3-NITROPHENYLIMINO]-5-(1H-PYRIDIN-2-YLMETHYLIDENE)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "QDYVJKMGQYDQBJ-LCYFTJDESA-N", "inchi": "InChI=1S/C15H10N4O3S/c20-14-13(9-10-4-1-2-7-16-10)23-15(18-14)17-11-5-3-6-12(8-11)19(21)22/h1-9H,(H,17,18,20)/b13-9-", "smiles": "[O-][N+](=O)c1cccc(c1)\\N=C/2\\NC(=O)\\C(=C\\c3ccccn3)\\S2"}, {"compound_id": 2124448, "pref_name": "LENVATINIB MESYLATE", "inchikey": "HWLFIUUAYLEFCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN4O4.CH4O3S/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;1-5(2,3)4/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);1H3,(H,2,3,4)", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O.CS(=O)(=O)O"}, {"compound_id": 3258384, "pref_name": "TRISODIUM 8-[[3-[(3-AMINOBENZOYL)AMINO]-4-METHYLBENZOYL]AMINO]NAPHTHALENE-1,3,5-TRISULPHONATE", "inchikey": "LVYRDRZCPZDCCY-UHFFFAOYSA-K", "inchi": "InChI=1/C25H21N3O11S3.3Na/c1-13-5-6-15(10-20(13)28-24(29)14-3-2-4-16(26)9-14)25(30)27-19-7-8-21(41(34,35)36)18-11-17(40(31,32)33)12-22(23(18)19)42(37,38)39;;;/h2-12H,26H2,1H3,(H,27,30)(H,28,29)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(C2=CC(=CC(=C12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C3=CC=C(C(=C3)NC(=O)C=4C=CC=C(N)C4)C"}, {"compound_id": 3239349, "pref_name": "(Z)-TETRAHYDRO-6-(2-PENTENYL)-2H-PYRAN-2-ONE", "inchikey": "XPPALVZZCMPTIV-ARJAWSKDSA-N", "inchi": "InChI=1/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3", "smiles": "CCC=C/CC1CCCC(=O)O1"}, {"compound_id": 3205377, "pref_name": "SODIUM TETRAHYDRONAPHTHALENE-2-SULPHONATE", "inchikey": "QXRBXMKEMUAWPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7H2,(H,11,12,13)", "smiles": "[Na+].[O-][S](=O)(=O)C1CCc2ccccc2C1"}, {"compound_id": 3427294, "pref_name": "CYSTAMINE", "inchikey": "APQPRKLAWCIJEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2", "smiles": "NCCSSCCN"}, {"compound_id": 3220661, "pref_name": "2-PROPANAMINE, N-ETHYL-", "inchikey": "RIVIDPPYRINTTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N/c1-4-6-5(2)3/h5-6H,4H2,1-3H3", "smiles": "CCNC(C)C"}, {"compound_id": 3427147, "pref_name": "2-BUTYL-5-METHOXY-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-BENZOIMIDAZOLE ", "inchikey": "HBSLDOJMYCLNOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N6O/c1-3-4-9-25-27-23-16-20(33-2)14-15-24(23)32(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26-28-30-31-29-26/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,28,29,30,31)", "smiles": "CCCCc1nc2cc(OC)ccc2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3245089, "pref_name": "2-((4-AMINO-3-ETHYLPHENYL)METHYL)-4-((4-AMINOPHENYL)METHYL)ANILINE", "inchikey": "IWWLKYJVPXQUSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3/c1-2-18-12-17(6-9-21(18)24)14-19-13-16(5-10-22(19)25)11-15-3-7-20(23)8-4-15/h3-10,12-13H,2,11,14,23-25H2,1H3", "smiles": "CCc1c(N)ccc(Cc2c(N)ccc(Cc3ccc(N)cc3)c2)c1"}, {"compound_id": 3212517, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXADOPENTACONTAN-1-OL", "inchikey": "APNBHFZALBFIGT-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3210196, "pref_name": "BUTYL ETHER", "inchikey": "DURPTKYDGMDSBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCOCCCC"}, {"compound_id": 3254966, "pref_name": "FENGABINE", "inchikey": "SCHBLFPGFHOEEN-JZJYNLBNSA-N", "inchi": "InChI=1S/C17H17Cl2NO/c1-2-3-10-20-17(13-6-4-5-7-15(13)19)14-11-12(18)8-9-16(14)21/h4-9,11,14H,2-3,10H2,1H3/b20-17-", "smiles": "CCCCNC(/c1ccccc1Cl)=C2C=C(Cl)C=CC2=O"}, {"compound_id": 3247640, "pref_name": "D-NORPROPOXYPHENE", "inchikey": "IKACRWYHQXOSGM-UTKZUKDTSA-N", "inchi": "InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3/t17-,21+/m1/s1", "smiles": "CCC(=O)O[C@](Cc1ccccc1)(c2ccccc2)[C@H](C)CNC"}, {"compound_id": 3239230, "pref_name": "ALLOBARBITAL", "inchikey": "FDQGNLOWMMVRQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)", "smiles": "C=CCC1(CC=C)C(=O)NC(=O)NC1=O"}, {"compound_id": 3448703, "pref_name": "1-(3-CHLOROBENZYL)-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOLE", "inchikey": "JVUNQCQURGBZTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2/c1-11-6-15-16(7-12(11)2)19(10-18-15)9-13-4-3-5-14(17)8-13/h3-8,10H,9H2,1-2H3", "smiles": "Cc1cc2ncn(Cc3cccc(Cl)c3)c2cc1C"}, {"compound_id": 3447475, "pref_name": "2-NITROMETHYLENE-1-[{(5,5-DIMETHYL)TETRAHYDRO-3-FURYL}METHYL]HEXAHYDROPYRIMIDINE", "inchikey": "ALYWCMOXKSDZEM-DHZHZOJOSA-N", "inchi": "InChI=1S/C12H21N3O3/c1-12(2)6-10(9-18-12)7-14-5-3-4-13-11(14)8-15(16)17/h8,10,13H,3-7,9H2,1-2H3/b11-8+", "smiles": "CC1(C)CC(CN2CCCN/C/2=C\\[N+](=O)[O-])CO1"}, {"compound_id": 3455331, "pref_name": "2-CHLORO-N-(2,6-DIMETHYLPHENYL)-N-(1-(NAPHTHALEN-2-YL)VINYL)ACETAMIDE", "inchikey": "MQNWMQIRPSWLLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClNO/c1-15-7-6-8-16(2)22(15)24(21(25)14-23)17(3)19-12-11-18-9-4-5-10-20(18)13-19/h4-13H,3,14H2,1-2H3", "smiles": "Cc1cccc(C)c1N(C(=O)CCl)C(=C)c2ccc3ccccc3c2"}, {"compound_id": 3231926, "pref_name": "ALOE-EMODIN", "inchikey": "YDQWDHRMZQUTBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2", "smiles": "C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)CO)O"}, {"compound_id": 3432176, "pref_name": "N-(4-NITROPHENYL)BENZAMIDE ", "inchikey": "GMGQGZYFQSCZCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)14-11-6-8-12(9-7-11)15(17)18/h1-9H,(H,14,16)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)c2ccccc2)cc1"}, {"compound_id": 2320984, "pref_name": "HEXYLCAINE", "inchikey": "DKLKMKYDWHYZTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3", "smiles": "CC(CNC1CCCCC1)OC(=O)c1ccccc1"}, {"compound_id": 3204795, "pref_name": "HEXAGLUTAMATE FOLATE", "inchikey": "FWAQAOUHULVCBP-HCVVFSGQSA-N", "inchi": "InChI=1S/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/t21-,22-,23-,24-,25-,44+/m0/s1", "smiles": "N[C@@H](CCC(=O)OC(=O)[C@](N(C(=O)CC[C@H](N)C(O)=O)C(=O)c1ccc(NCc2cnc3NC(=NC(=O)c3n2)N)cc1)(C(=O)CC[C@H](N)C(O)=O)C(CC(O)=O)(C(=O)CC[C@H](N)C(O)=O)C(=O)CC[C@H](N)C(O)=O)C(O)=O"}, {"compound_id": 3235669, "pref_name": "BENZAMIDE, N-[5-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]-", "inchikey": "VICMHNHXHZSEJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26ClN5O7/c1-18(34)39-14-12-32(13-15-40-19(2)35)21-8-11-25(26(17-21)29-27(36)20-6-4-3-5-7-20)31-30-24-10-9-22(33(37)38)16-23(24)28/h3-11,16-17H,12-15H2,1-2H3,(H,29,36)/b31-30+", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cc(NC(=O)c2ccccc2)c(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3237654, "pref_name": "DIHEPTYL MALEATE", "inchikey": "KUUZQLFCCOGXKQ-YPKPFQOOSA-N", "inchi": "InChI=1/C18H32O4/c1-3-5-7-9-11-15-21-17(19)13-14-18(20)22-16-12-10-8-6-4-2/h13-14H,3-12,15-16H2,1-2H3", "smiles": "O=C(OCCCCCCC)C=CC(=O)OCCCCCCC"}, {"compound_id": 3205750, "pref_name": "5-[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AZO]-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "UNFDCAWXTCNGKH-UHFFFAOYSA-N", "inchi": "InChI=1/C21H12N4O4/c1-10-14(9-22)20(28)23-21(29)17(10)25-24-15-8-4-7-13-16(15)19(27)12-6-3-2-5-11(12)18(13)26/h2-8H,1H3,(H2,23,28,29)", "smiles": "N#CC=1C(=O)NC(O)=C(N=NC2=CC=CC=3C(=O)C=4C=CC=CC4C(=O)C23)C1C"}, {"compound_id": 3196160, "pref_name": "2BETA-HYDROXYTESTOSTERONE", "inchikey": "ZOIPFFUVGMVQGE-LXKHFVGGSA-N", "inchi": "InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](C[C@]34C)O)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3232039, "pref_name": "2-PROPANOL, 1,3-BIS(2-PROPYNYLOXY)-", "inchikey": "RKPDVCWTSQFIPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-3-5-11-7-9(10)8-12-6-4-2/h1-2,9-10H,5-8H2", "smiles": "OC(COCC#C)COCC#C"}, {"compound_id": 2319021, "pref_name": "EVOCALCET", "inchikey": "RZNUIYPHQFXBAN-XLIONFOSSA-N", "inchi": "InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1", "smiles": "C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12"}, {"compound_id": 3218816, "pref_name": "2-PROPENAMIDE, N-[3-(DIMETHYLAMINO)PROPYL]-", "inchikey": "ADTJPOBHAXXXFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O/c1-4-8(11)9-6-5-7-10(2)3/h4H,1,5-7H2,2-3H3,(H,9,11)", "smiles": "CN(C)CCCNC(=O)C=C"}, {"compound_id": 3200312, "pref_name": "TRISODIUM 7-[[4-[(SULPHONATOMETHYL)AMINO]PHENYL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "BUCCTKQQPWMCOW-UHFFFAOYSA-K", "inchi": "InChI=1/C17H15N3O9S3.3Na/c21-30(22,23)10-18-12-3-5-13(6-4-12)19-20-14-2-1-11-7-15(31(24,25)26)9-17(16(11)8-14)32(27,28)29;;;/h1-9,18H,10H2,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(N=NC3=CC=C(C=C3)NCS(=O)(=O)[O-])C=C2C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3444373, "pref_name": "3-(5-(2-NITROPHENYL)-4H-1,2,4-TRIAZOL-3-YL)PYRIDINE", "inchikey": "CEWMUJRVHJYDTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N5O2/c19-18(20)11-6-2-1-5-10(11)13-15-12(16-17-13)9-4-3-7-14-8-9/h1-8H,(H,15,16,17)", "smiles": "[O-][N+](=O)c1ccccc1c2nnc([nH]2)c3cccnc3"}, {"compound_id": 3458579, "pref_name": "1-ETHOXY-5-ISOPROPYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "ZAZAWQPNYMISFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3S/c1-4-20-17-14(21-11-8-6-5-7-9-11)12(10(2)3)13(18)16-15(17)19/h5-10H,4H2,1-3H3,(H,16,18,19)", "smiles": "CCON1C(=O)NC(=O)C(=C1Sc2ccccc2)C(C)C"}, {"compound_id": 3447735, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-(2-CHLOROPHENYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "XYJSLZDAIRXLQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClF3N3O2/c1-25-10-13(16(26)23-15-8-3-2-7-14(15)19)17(24-25)27-12-6-4-5-11(9-12)18(20,21)22/h2-10H,1H3,(H,23,26)", "smiles": "Cn1cc(C(=O)Nc2ccccc2Cl)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3455044, "pref_name": "(+/-)-TETRAHYDROFURAN-3-YL BENZOATE", "inchikey": "AUGSPKKIWPASMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c12-11(9-4-2-1-3-5-9)14-10-6-7-13-8-10/h1-5,10H,6-8H2", "smiles": "O=C(OC1CCOC1)c2ccccc2"}, {"compound_id": 3201656, "pref_name": "PENTAFLUOROTHIOPHENOL", "inchikey": "UVAMFBJPMUMURT-UHFFFAOYSA-N", "inchi": "InChI=1/C6HF5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H", "smiles": "FC=1C(F)=C(F)C(S)=C(F)C1F"}, {"compound_id": 3248199, "pref_name": "LODIPERONE", "inchikey": "UTECFGYIZZGAEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Cl2FN3O2/c22-15-11-16(23)13-18(12-15)27-9-7-26(8-10-27)6-5-19-20(25-21(28)29-19)14-1-3-17(24)4-2-14/h1-4,11-13,19H,5-10H2", "smiles": "Fc1ccc(cc1)C2=C(CCN3CCN(CC3)c4cc(Cl)cc(Cl)c4)OC(=O)N2"}, {"compound_id": 3203621, "pref_name": "2H-AZEPIN-2-ONE, 1,1'-(1,4-PHENYLENEDICARBONYL)BIS[HEXAHYDRO-", "inchikey": "IOGGBUVFUGPCLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O4/c23-17-7-3-1-5-13-21(17)19(25)15-9-11-16(12-10-15)20(26)22-14-6-2-4-8-18(22)24/h9-12H,1-8,13-14H2", "smiles": "O=C(N1CCCCCC1=O)c1ccc(cc1)C(=O)N1CCCCCC1=O"}, {"compound_id": 3238490, "pref_name": "2',6'-PIPECOLOXYLIDIDE, (+)-", "inchikey": "SILRCGDPZGQJOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)", "smiles": "Cc1cccc(C)c1NC(=O)C1CCCCN1"}, {"compound_id": 3439348, "pref_name": "5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-1-PROPYL-1H-1,2,3-TRIAZOLE", "inchikey": "FQCPDANIUNDLLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl3N3/c1-2-9-23-17(11-3-5-12(18)6-4-11)16(21-22-23)14-8-7-13(19)10-15(14)20/h3-8,10H,2,9H2,1H3", "smiles": "CCCn1nnc(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3"}, {"compound_id": 3200246, "pref_name": "BENZAMIDE, 4-NITRO-N-(3-NITROPHENYL)-", "inchikey": "LZBOEAUDEFYCDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N3O5/c17-13(9-4-6-11(7-5-9)15(18)19)14-10-2-1-3-12(8-10)16(20)21/h1-8H,(H,14,17)", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)Nc1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3445660, "pref_name": "(4AS,6AS,6BR,8AS,10R,12AS,12BR,14BS)-10-BENZYL-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID", "inchikey": "PECNJJVDRYCPNG-UQHUKLANSA-N", "inchi": "InChI=1S/C37H54O2/c1-32(2)19-21-37(31(38)39)22-20-35(6)27(28(37)24-32)13-14-30-34(5)17-15-26(23-25-11-9-8-10-12-25)33(3,4)29(34)16-18-36(30,35)7/h8-13,26,28-30H,14-24H2,1-7H3,(H,38,39)/t26-,28+,29+,30-,34+,35-,36-,37+/m1/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](Cc6ccccc6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3454586, "pref_name": "CONIINE", "inchikey": "NDNUANOUGZGEPO-QMMMGPOBSA-N", "inchi": "InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1", "smiles": "CCC[C@H]1CCCCN1"}, {"compound_id": 3249378, "pref_name": "BENZAMIDE, 3,3'-[(2-CHLORO-5-METHYL-1,4-PHENYLENE)BIS[IMINO(1-ACETYL-2-OXO-2,1-ETHANEDIYL)-2,1-DIAZENEDIYL]]BIS[4-CHLORO-N-[2-(4-CHLOROPHENOXY)-5-(TRIFLUOROMETHYL)PHENYL]-", "inchikey": "VOCMTGRPDQPZFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C55H37Cl5F6N8O8/c1-26-20-41(68-53(80)49(28(3)76)74-72-43-22-30(5-17-38(43)59)51(78)70-45-24-32(55(64,65)66)7-19-47(45)82-36-14-10-34(57)11-15-36)39(60)25-40(26)67-52(79)48(27(2)75)73-71-42-21-29(4-16-37(42)58)50(77)69-44-23-31(54(61,62)63)6-18-46(44)81-35-12-8-33(56)9-13-35/h4-25,48-49H,1-3H3,(H,67,79)(H,68,80)(H,69,77)(H,70,78)", "smiles": "CC(=O)C(N=Nc1cc(ccc1Cl)C(=O)Nc1cc(ccc1Oc1ccc(Cl)cc1)C(F)(F)F)C(=O)Nc1cc(Cl)c(NC(=O)C(N=Nc2cc(ccc2Cl)C(=O)Nc2cc(ccc2Oc2ccc(Cl)cc2)C(F)(F)F)C(C)=O)cc1C"}, {"compound_id": 3439892, "pref_name": "1-{4-[3-(4-METHYLTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENYL}PIPERIDINE", "inchikey": "IPFFPHVGPXJGIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3S/c1-14-11-19(23-13-14)18-12-17(20-21-18)15-5-7-16(8-6-15)22-9-3-2-4-10-22/h5-8,11,13,17,20H,2-4,9-10,12H2,1H3", "smiles": "Cc1csc(c1)C2=NNC(C2)c3ccc(cc3)N4CCCCC4"}, {"compound_id": 3229508, "pref_name": "[(3,5-DIBROMO-2-METHYLPHENOXY)METHYL]OXIRANE", "inchikey": "SWMGDHZMKUXYFO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10Br2O2/c1-6-9(12)2-7(11)3-10(6)14-5-8-4-13-8/h2-3,8H,4-5H2,1H3", "smiles": "BrC=1C=C(Br)C(=C(OCC2OC2)C1)C"}, {"compound_id": 3223701, "pref_name": "TRELNARIZINE", "inchikey": "CELDOXOGIZIYPY-ONEGZZNKSA-N", "inchi": "InChI=1S/C28H30F2N2O2/c1-33-26-14-5-21(20-27(26)34-2)4-3-15-31-16-18-32(19-17-31)28(22-6-10-24(29)11-7-22)23-8-12-25(30)13-9-23/h3-14,20,28H,15-19H2,1-2H3/b4-3+", "smiles": "COc1ccc(C=CCN2CCN(CC2)C(c3ccc(F)cc3)c4ccc(F)cc4)cc1OC"}, {"compound_id": 3438719, "pref_name": "N-[(E)-1-(1H-BENZIMIDAZOL-2-YL)-2-(4-DIMETHYLAMINOPHENYL)VINYL]BENZAMIDE", "inchikey": "XFUUEHMLDBFENZ-CJLVFECKSA-N", "inchi": "InChI=1S/C24H22N4O/c1-28(2)19-14-12-17(13-15-19)16-22(27-24(29)18-8-4-3-5-9-18)23-25-20-10-6-7-11-21(20)26-23/h3-16H,1-2H3,(H,25,26)(H,27,29)/b22-16+", "smiles": "CN(C)c1ccc(\\C=C(\\NC(=O)c2ccccc2)/c3nc4ccccc4[nH]3)cc1"}, {"compound_id": 3195465, "pref_name": "(2-ETHYLPHENYL)UREA", "inchikey": "JVCAOEDDDQNLJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O/c1-2-7-5-3-4-6-8(7)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)", "smiles": "CCc1c(NC(=O)N)cccc1"}, {"compound_id": 3215477, "pref_name": "O-ISOPROPYLPHENYL ISOCYANATE", "inchikey": "MWBSQVPLYJZPTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO/c1-8(2)9-5-3-4-6-10(9)11-7-12/h3-6,8H,1-2H3", "smiles": "CC(C)c1c(cccc1)N=C=O"}, {"compound_id": 3237628, "pref_name": "2,2'-TRIMETHYLENEBISISOTHIOURONIUM DIBROMIDE", "inchikey": "VKQIPFNBHQJEQV-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12N4S2.2BrH/c6-4(7)10-2-1-3-11-5(8)9;;/h1-3H2,(H3,6,7)(H3,8,9);2*1H", "smiles": "[Br-].[Br-].S(C(N)=[NH2+])CCCSC(N)=[NH2+]"}, {"compound_id": 3459483, "pref_name": "3-CHLORO-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "YPBGFTFIWSSHFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3O3S2/c15-10-3-1-2-9(8-10)13(19)18-14(22)17-11-4-6-12(7-5-11)23(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19,22)", "smiles": "NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1"}, {"compound_id": 3443252, "pref_name": "2-(3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)-N-O-TOLYLACETAMIDE", "inchikey": "NZHQIWZTWBEAND-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O2/c1-12-7-3-4-8-14(12)20-17(22)11-21-16-10-6-5-9-15(16)19-13(2)18(21)23/h3-10H,11H2,1-2H3,(H,20,22)", "smiles": "CC1=Nc2ccccc2N(CC(=O)Nc3ccccc3C)C1=O"}, {"compound_id": 3450335, "pref_name": "N-(2,4-DIHYDROXYTHIOBENZOYL)-3-CHLOROPHENYLTHIOSEMICARBAZIDE", "inchikey": "KVTBKDAVZTYVFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3O2S2/c15-8-2-1-3-9(6-8)16-14(22)18-17-13(21)11-5-4-10(19)7-12(11)20/h1-7,19-20H,(H,17,21)(H2,16,18,22)", "smiles": "Oc1ccc(C(=S)NNC(=S)Nc2cccc(Cl)c2)c(O)c1"}, {"compound_id": 3238868, "pref_name": "DOCOSANOIC ACID, ISOPROPYL ESTER", "inchikey": "IZQHTCYPZWOMFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24(2)3/h24H,4-23H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3437081, "pref_name": "4-BENZYL-7-CHLORO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "YFEUNXXHBZCPET-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNO2/c16-12-6-7-13-14(8-12)19-10-15(18)17(13)9-11-4-2-1-3-5-11/h1-8H,9-10H2", "smiles": "Clc1ccc2N(Cc3ccccc3)C(=O)COc2c1"}, {"compound_id": 3458401, "pref_name": "1,3-BIS((1H-INDAZOL-5-YL)METHYL)-4-BENZYL-5-HYDROXY-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "XYUHJAIPECDEBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H34N6O2/c42-34-32(16-13-24-7-3-1-4-8-24)40(22-26-11-14-30-28(17-26)20-36-38-30)35(43)41(33(34)19-25-9-5-2-6-10-25)23-27-12-15-31-29(18-27)21-37-39-31/h1-12,14-15,17-18,20-21,32-34,42H,13,16,19,22-23H2,(H,36,38)(H,37,39)", "smiles": "OC1C(CCc2ccccc2)N(Cc3ccc4[nH]ncc4c3)C(=O)N(Cc5ccc6[nH]ncc6c5)C1Cc7ccccc7"}, {"compound_id": 3244647, "pref_name": "2,6-DINITROPHENOL", "inchikey": "JCRIDWXIBSEOEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H", "smiles": "Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3226977, "pref_name": "2\u2032,7\u2032-DICHLOROFLUORESCEIN", "inchikey": "VFNKZQNIXUFLBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H", "smiles": "Oc1cc2c(cc1Cl)C1(OC(=O)c3c1cccc3)c1cc(Cl)c(O)cc1O2"}, {"compound_id": 3442711, "pref_name": "6-(5'-METHYL-2'-PHENYL-1H-INDOL-3'-YL)-4-OXO-1,2,3,4-TETRAHYDRO-2-THIOXOPYRIMIDIN-5-CARBONITRILE", "inchikey": "KLSLEKBAYIJSGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N4OS/c1-11-7-8-15-13(9-11)16(17(22-15)12-5-3-2-4-6-12)18-14(10-21)19(25)24-20(26)23-18/h2-9,22H,1H3,(H2,23,24,25,26)", "smiles": "Cc1ccc2[nH]c(c3ccccc3)c(C4=C(C#N)C(=O)NC(=S)N4)c2c1"}, {"compound_id": 3218065, "pref_name": "1-ACETYL-4-(4-FLUOROBENZOYL)PIPERIDINE", "inchikey": "JCGSSOIJYPBNJE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16FNO2/c1-10(17)16-8-6-12(7-9-16)14(18)11-2-4-13(15)5-3-11/h2-5,12H,6-9H2,1H3", "smiles": "O=C(C1=CC=C(F)C=C1)C2CCN(C(=O)C)CC2"}, {"compound_id": 3199592, "pref_name": "N-CYCLOHEXYLACETOACETAMIDE", "inchikey": "FLCPERRDPXWFDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,11,13)", "smiles": "CC(=O)CC(=O)NC1CCCCC1"}, {"compound_id": 3435703, "pref_name": "(S)-1-(3-(5H-DIBENZ[B,F]AZEPINE-5-YL)-3-OXOPROPYL)-3-HYDROXY PYROLIDINE-2-CARBOXYLIC ACID", "inchikey": "QVUZIKZUZGAHPR-QWAKEFERSA-N", "inchi": "InChI=1S/C22H22N2O4/c25-19-11-13-23(21(19)22(27)28)14-12-20(26)24-17-7-3-1-5-15(17)9-10-16-6-2-4-8-18(16)24/h1-10,19,21,25H,11-14H2,(H,27,28)/t19?,21-/m0/s1", "smiles": "OC1CCN(CCC(=O)N2c3ccccc3C=Cc4ccccc24)[C@@H]1C(=O)O"}, {"compound_id": 3200646, "pref_name": "9-FLUORO-11\u00df,17,21-TRIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE MONO(HYDROGEN SULPHATE)", "inchikey": "URGVZGFGWFYRGP-UHFFFAOYSA-N", "inchi": "InChI=1/C22H29FO8S/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H,28,29,30)", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COS(=O)(=O)O)C4(C)CC(O)C32F)C"}, {"compound_id": 3455805, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-4-METHOXY-6-METHYLPYRIMIDINE", "inchikey": "VHKJQZWBWJYAOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4O/c1-7-6-10(16-4)13-11(12-7)15-9(3)5-8(2)14-15/h5-6H,1-4H3", "smiles": "COc1cc(C)nc(n1)n2nc(C)cc2C"}, {"compound_id": 3232333, "pref_name": "11BETA,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 21-PIVALATE", "inchikey": "AQJJGJDBTXHKCP-XDANTLIUSA-N", "inchi": "InChI=1S/C26H38O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18+,19-,21+,24-,25+,26-/m0/s1", "smiles": "CC(C)(C)C(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C"}, {"compound_id": 3201673, "pref_name": "2,5-DICHLORO-4-[[4-(DIETHYLAMINO)-O-TOLYL]AZO]BENZENESULPHONIC ACID", "inchikey": "IYXNKPQTBLXSBW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19Cl2N3O3S/c1-4-22(5-2)12-6-7-15(11(3)8-12)20-21-16-9-14(19)17(10-13(16)18)26(23,24)25/h6-10H,4-5H2,1-3H3,(H,23,24,25)", "smiles": "O=S(=O)(O)C=1C=C(Cl)C(N=NC2=CC=C(C=C2C)N(CC)CC)=CC1Cl"}, {"compound_id": 3429243, "pref_name": "1-(3,5-DIPHENYL-4,5-DIHYDRO-PYRAZOL-1-YL)-ETHANONE ", "inchikey": "BSTJKGVHQLTINE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O/c1-13(20)19-17(15-10-6-3-7-11-15)12-16(18-19)14-8-4-2-5-9-14/h2-11,17H,12H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccccc2)c3ccccc3"}, {"compound_id": 3434534, "pref_name": "(E/Z)-2-(CYCLOHEXYLCARBAMOYL)-5-CHLORO-N'-((FURAN-2-YL)-METHYLENE)BENZOHYDRAZIDE", "inchikey": "CPNSPCNEIFIXDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3O3/c20-13-8-9-16(18(24)22-14-5-2-1-3-6-14)17(11-13)19(25)23-21-12-15-7-4-10-26-15/h4,7-12,14H,1-3,5-6H2,(H,22,24)(H,23,25)", "smiles": "Clc1ccc(C(=O)NC2CCCCC2)c(c1)C(=O)N\\N=C\\c3occc3"}, {"compound_id": 3216506, "pref_name": "ALPHA-CHLORO-5-METHYL-2-NITROTOLUENE", "inchikey": "BWPZDLVOJNBEKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c1-6-2-3-8(10(11)12)7(4-6)5-9/h2-4H,5H2,1H3", "smiles": "Cc1cc(CCl)c(cc1)[N+](=O)[O-]"}, {"compound_id": 3442773, "pref_name": "2-METHYL-3-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "GNFDVIRHPLIZQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N4O2/c1-11-18-14-10-6-5-9-13(14)16(22)21(11)17-20-19-15(23-17)12-7-3-2-4-8-12/h2-10H,1H3", "smiles": "CC1=Nc2ccccc2C(=O)N1c3oc(nn3)c4ccccc4"}, {"compound_id": 3438405, "pref_name": "N2,N4-BIS(4-BROMOPHENYL)-6-CHLORO-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "MAZDADAVYCVEEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Br2ClN5/c16-9-1-5-11(6-2-9)19-14-21-13(18)22-15(23-14)20-12-7-3-10(17)4-8-12/h1-8H,(H2,19,20,21,22,23)", "smiles": "Clc1nc(Nc2ccc(Br)cc2)nc(Nc3ccc(Br)cc3)n1"}, {"compound_id": 3211561, "pref_name": "1,2,3,4-TETRAHYDROACRIDINE", "inchikey": "RXBYRTSOWREATF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1,3,5,7,9H,2,4,6,8H2", "smiles": "N=1C=2C=CC=CC2C=C3C1CCCC3"}, {"compound_id": 3199979, "pref_name": "(E,Z,Z)-TRIDECA-2,4,7-TRIENAL", "inchikey": "BIXIZZVISIZZDM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-13H,2-5,8H2,1H3", "smiles": "O=CC=CC=CCC=CCCCCC"}, {"compound_id": 2124568, "pref_name": "MECLOFENAMATE SODIUM", "inchikey": "QHJLLDJTVQAFAN-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H11Cl2NO2.Na.H2O/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;;/h2-7,17H,1H3,(H,18,19);;1H2/q;+1;/p-1", "smiles": "Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+]"}, {"compound_id": 3194523, "pref_name": "3-[4-[(3-CHLOROPHENYL)METHOXY]PHENYL]-5-[(METHYLAMINO)METHYL]OXAZOLIDIN-2-ONE", "inchikey": "KYXSTSXVEXKFJI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H19ClN2O3/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13/h2-9,17,20H,10-12H2,1H3", "smiles": "O=C1OC(CNC)CN1C2=CC=C(OCC=3C=CC=C(Cl)C3)C=C2"}, {"compound_id": 2128666, "pref_name": "VILAZODONE", "inchikey": "SGEGOXDYSFKCPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)", "smiles": "N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1"}, {"compound_id": 3438546, "pref_name": "(E)-1-(3-BROMO-2-HYDROXYL-4,6-DIMETHOXYPHENYL)-3-(4-CHLORO-3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "ASVICWXRTHKKLO-GQCTYLIASA-N", "inchi": "InChI=1S/C17H13BrClNO6/c1-25-13-8-14(26-2)16(18)17(22)15(13)12(21)6-4-9-3-5-10(19)11(7-9)20(23)24/h3-8,22H,1-2H3/b6-4+", "smiles": "COc1cc(OC)c(C(=O)\\C=C\\c2ccc(Cl)c(c2)[N+](=O)[O-])c(O)c1Br"}, {"compound_id": 3455933, "pref_name": "METRAFENONE", "inchikey": "AMSPWOYQQAWRRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3", "smiles": "COc1cc(C)c(C(=O)c2c(C)c(Br)ccc2OC)c(OC)c1OC"}, {"compound_id": 3215895, "pref_name": "PTEROSIN B", "inchikey": "SJNCSXMTBXDZQA-SECBINFHSA-N", "inchi": "InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1", "smiles": "C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C"}, {"compound_id": 3453947, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-ISOPROPYLBENZOYL)BENZOHYDRAZIDE", "inchikey": "BESRNNXBPJIRJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O2/c1-14(2)15-10-12-16(13-11-15)19(25)23-24(21(3,4)5)20(26)17-8-6-7-9-18(17)22/h6-14H,1-5H3,(H,23,25)", "smiles": "CC(C)c1ccc(cc1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C"}, {"compound_id": 3206856, "pref_name": "[D-LEU1,MDHA-CYS(O)7]MC-LR", "inchikey": "MTXIGOBZSPZTQX-CMHNIRSYSA-N", "inchi": "InChI=1S/C55H87N11O15S/c1-29(2)23-40-49(71)63-41(24-30(3)4)50(72)65-45(54(78)79)34(8)47(69)61-38(17-14-22-59-55(57)58)48(70)60-37(19-18-31(5)25-32(6)43(81-10)26-35-15-12-11-13-16-35)33(7)46(68)62-39(53(76)77)20-21-44(67)66(9)42(51(73)64-40)28-82(80)27-36(56)52(74)75/h11-13,15-16,18-19,25,29-30,32-34,36-43,45H,14,17,20-24,26-28,56H2,1-10H3,(H,60,70)(H,61,69)(H,62,68)(H,63,71)(H,64,73)(H,65,72)(H,74,75)(H,76,77)(H,78,79)(H4,57,58,59)/b19-18+,31-25+/t32-,33-,34-,36-,37-,38-,39+,40+,41-,42?,43-,45+,82?/m0/s1", "smiles": "O=C(N(C1([H])CS(C[C@@H](C(O)=O)N)=O)C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](NC([C@@H](CC(C)C)NC1=O)=O)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 2126540, "pref_name": "EDOXABAN", "inchikey": "HGVDHZBSSITLCT-JLJPHGGASA-N", "inchi": "InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1", "smiles": "CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1"}, {"compound_id": 3433143, "pref_name": "2-ETHOXYETHYL 3-((3-BROMOISOXAZOL-5-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "ABCUWSJMVJZXLZ-ZRDIBKRKSA-N", "inchi": "InChI=1S/C13H16BrN3O4S/c1-3-19-4-5-20-13(18)10(7-15)12(22-2)16-8-9-6-11(14)17-21-9/h6,16H,3-5,8H2,1-2H3/b12-10+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(Br)c1)\\SC)\\C#N"}, {"compound_id": 3215145, "pref_name": "INDOLE-2-CARBOXYLIC ACID", "inchikey": "HCUARRIEZVDMPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)", "smiles": "C1=CC=C2C(=C1)C=C(N2)C(=O)O"}, {"compound_id": 3231366, "pref_name": "PIMECLONE", "inchikey": "PRFPQYGTPKDLHJ-UHFFFAOYSA-N", 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CARBOXYMETHYLATED ACID", "inchikey": "DJUVEZNORNUPJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H54O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30-16-17-31-18-19-32-20-21-33-22-23-34-24-25-35-26-27(28)29/h2-26H2,1H3,(H,28,29)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3227836, "pref_name": "(Z)-2-[(3,4-DIHYDROXYPHENYL)METHYLENE]-6-(\u00df-D-GLUCOPYRANOSYLOXY)-7-HYDROXYBENZOFURAN-3(2H)-ONE", "inchikey": "SYRURBPRFQUYQS-RHEJLWEFSA-N", "inchi": "InChI=1/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2", "smiles": "O=C1C(OC2=C(O)C(OC3OC(CO)C(O)C(O)C3O)=CC=C12)=CC4=CC=C(O)C(O)=C4"}, {"compound_id": 2326274, "pref_name": "PAFOLACIANINE SODIUM", "inchikey": "LRVBSDMJFVZFHH-NFVAJSDSSA-J", "inchi": 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"(Z)-5-((3-(4-NITROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-3-PHENYLTHIAZOLIDINE-2,4-DIONE", "inchikey": "OSYSUJFUEXVGBK-JCMHNJIXSA-N", "inchi": "InChI=1S/C25H16N4O4S/c30-24-22(34-25(31)28(24)20-9-5-2-6-10-20)15-18-16-27(19-7-3-1-4-8-19)26-23(18)17-11-13-21(14-12-17)29(32)33/h1-16H/b22-15-", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nn(cc2\\C=C\\3/SC(=O)N(C3=O)c4ccccc4)c5ccccc5"}, {"compound_id": 3445735, "pref_name": "(S)-3-(4-ACETYLPHENYL)-6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "WBNSLOIHIDYPMS-LKAHAZCJSA-N", "inchi": "InChI=1S/C26H28N2O7/c1-15(29)17-9-11-18(12-10-17)28-20(30)13-19(27-25(28)31)21-22(32-14-16-7-5-4-6-8-16)23-24(33-21)35-26(2,3)34-23/h4-12,19,21-24H,13-14H2,1-3H3,(H,27,31)/t19-,21+,22-,23+,24+/m0/s1", "smiles": "CC(=O)c1ccc(cc1)N2C(=O)C[C@H](NC2=O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc5ccccc5"}, {"compound_id": 3216049, "pref_name": "7-BROMO-6-CHLORO-3-[3-(3-HYDROXY-2-PIPERIDYL)-2-OXOPROPYL]QUINAZOLIN-4(3H)-ONE MONOHYDROBROMIDE", "inchikey": "SJUWEPZBTXEUMU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17BrClN3O3.BrH/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;/h5-6,8,14-15,19,23H,1-4,7H2;1H", "smiles": "Br.OC1CCCNC1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O"}, {"compound_id": 3439983, "pref_name": "4-(4-(2-(5-METHOXY-1H-INDOL-3-YL)ETHYLAMINO)-6-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE", "inchikey": "ROACVFQLPHPLCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H26N8O3/c1-39-26-6-4-3-5-23(26)27(16-28(39)40)42-31-37-29(36-30(38-31)35-21-9-7-19(17-32)8-10-21)33-14-13-20-18-34-25-12-11-22(41-2)15-24(20)25/h3-12,15-16,18,34H,13-14H2,1-2H3,(H2,33,35,36,37,38)", "smiles": "COc1ccc2[nH]cc(CCNc3nc(Nc4ccc(cc4)C#N)nc(OC5=CC(=O)N(C)c6ccccc56)n3)c2c1"}, {"compound_id": 3195364, "pref_name": "OCTYL (3,5-BIS(TERT-BUTYL)-4-HYDROXYPHENYL)CARBAMATE", "inchikey": "NTTIENRNNNJCHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H39NO3/c1-8-9-10-11-12-13-14-27-21(26)24-17-15-18(22(2,3)4)20(25)19(16-17)23(5,6)7/h15-16,25H,8-14H2,1-7H3,(H,24,26)", "smiles": "CCCCCCCCOC(=O)Nc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3438759, "pref_name": "ETHYL METHYL 2,6-DIMETHYL-4-[3-(2-OXO-2-PIPERIDIN-1-YLETHOXY)-PHENYL]-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "FRKBAVRTKLUQEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N2O6/c1-5-32-25(30)22-17(3)26-16(2)21(24(29)31-4)23(22)18-10-9-11-19(14-18)33-15-20(28)27-12-7-6-8-13-27/h9-11,14,23,26H,5-8,12-13,15H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2cccc(OCC(=O)N3CCCCC3)c2)C(=O)OC)C"}, {"compound_id": 3448050, "pref_name": "3,6-DIDEOXYBIS[3,6-S-(N,N-DIETHYLDITHIOCARBAMOYL)]-D-GLUCOPYRANOSE", "inchikey": "JLVVZOYPULIYCQ-LSGALXMHSA-N", "inchi": "InChI=1S/C16H30N2O4S4/c1-5-17(6-2)15(23)25-9-10-11(19)13(12(20)14(21)22-10)26-16(24)18(7-3)8-4/h10-14,19-21H,5-9H2,1-4H3/t10-,11-,12-,13+,14?/m1/s1", "smiles": "CCN(CC)C(=S)SC[C@H]1OC(O)[C@H](O)[C@@H](SC(=S)N(CC)CC)[C@@H]1O"}, {"compound_id": 3231842, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2-BROMO-4-[(4-METHYLPHENYL)AMINO]-", "inchikey": "SPDRRRCQUXHHLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15BrN2O2/c1-11-6-8-12(9-7-11)24-16-10-15(22)19(23)18-17(16)20(25)13-4-2-3-5-14(13)21(18)26/h2-10,24H,23H2,1H3", "smiles": "Cc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(N)c(Br)c2)cc1"}, {"compound_id": 3206493, "pref_name": "2-HYDROXYIMIPRAMINE ", "inchikey": "ROTCPJFWLNDKHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O/c1-20(2)12-5-13-21-18-7-4-3-6-15(18)8-9-16-14-17(22)10-11-19(16)21/h3-4,6-7,10-11,14,22H,5,8-9,12-13H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2CCc2cc(ccc12)O"}, {"compound_id": 3234071, "pref_name": "2-PROPIONYLTHIAZOLE", "inchikey": "TYRAENAWSLPSLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3", "smiles": "CCC(=O)c1nccs1"}, {"compound_id": 3232393, "pref_name": "ACETIC ACID, CHLORODIFLUORO-, METHYL ESTER", "inchikey": "AWUPLMYXZJKHEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3ClF2O2/c1-8-2(7)3(4,5)6/h1H3", "smiles": "COC(=O)C(F)(F)Cl"}, {"compound_id": 2124399, "pref_name": "IXABEPILONE", "inchikey": "FABUFPQFXZVHFB-PVYNADRNSA-N", "inchi": "InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1", "smiles": "C/C(=C\\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1"}, {"compound_id": 3223421, "pref_name": "1-(2-FURYL)-3-(2-THIENYL)-2-PROPEN-1-ONE", "inchikey": "HIBLXINPOYYHFI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H8O2S/c12-10(11-4-1-7-13-11)6-5-9-3-2-8-14-9/h1-8H", "smiles": "O=C(C=CC=1SC=CC1)C=2OC=CC2"}, {"compound_id": 3243879, "pref_name": "DIMETHYL [R(R*,R*)]-TARTRATE", "inchikey": "PVRATXCXJDHJJN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,7-8H,1-2H3", "smiles": "O=C(OC)C(O)C(O)C(=O)OC"}, {"compound_id": 3206354, "pref_name": "2-METHYL-2-[[(1-OXODECYL)OXY]METHYL]-1,3-PROPANEDIYL DIDECANOATE", "inchikey": "GCEHDURERRQQCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C35H66O6/c1-5-8-11-14-17-20-23-26-32(36)39-29-35(4,30-40-33(37)27-24-21-18-15-12-9-6-2)31-41-34(38)28-25-22-19-16-13-10-7-3/h5-31H2,1-4H3", "smiles": "O=C(OCC(C)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3199419, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4,5-DIHYDROXY-8-(METHYLAMINO)-", "inchikey": "UHEWQMYKNNPODZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O4/c1-17-7-3-5-9(19)13-11(7)14(20)10-6(16)2-4-8(18)12(10)15(13)21/h2-5,17-19H,16H2,1H3", "smiles": "CNc1ccc(O)c2c1C(=O)c1c(c(O)ccc1N)C2=O"}, {"compound_id": 3225373, "pref_name": "CARBAMYL PHOSPHATE", "inchikey": "FFQKYPRQEYGKAF-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)", "smiles": "NC(=O)O[P](O)(O)=O"}, {"compound_id": 3436304, "pref_name": "2-({1-[4-(AMINOSULFONYL)PHENYL]-3-(4-FLUOROPHENYL)-1HPYRAZOL-4-YL}METHYLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "NCXXFMSETIAFTJ-ZVBGSRNCSA-N", "inchi": "InChI=1S/C17H15FN6O2S2/c18-13-3-1-11(2-4-13)16-12(9-21-22-17(19)27)10-24(23-16)14-5-7-15(8-6-14)28(20,25)26/h1-10H,(H3,19,22,27)(H2,20,25,26)/b21-9+", "smiles": "NC(=S)N\\N=C\\c1cn(nc1c2ccc(F)cc2)c3ccc(cc3)S(=O)(=O)N"}, {"compound_id": 3248254, "pref_name": "4-CHLORO-N-CYCLOPENTYLBENZYLAMINE", "inchikey": "XIXHUNCZQIRQOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClN/c13-11-7-5-10(6-8-11)9-14-12-3-1-2-4-12/h5-8,12,14H,1-4,9H2", "smiles": "Clc1ccc(CNC2CCCC2)cc1"}, {"compound_id": 3212021, "pref_name": "1 ALPHA-METHYL-4-ANDROSTENE-3,17-DIONE", "inchikey": "OYGFFDKBBBWEGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h11-12,15-17H,4-10H2,1-3H3", "smiles": "CC1CC(=O)C=C2CCC3C4CCC(=O)C4(C)CCC3C12C"}, {"compound_id": 2125287, "pref_name": "SONIDEGIB PHOSPHATE", "inchikey": "RWIVSVMMGFFZIJ-VWDRLOGHSA-N", "inchi": "InChI=1S/C26H26F3N3O3.2H3O4P/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29;2*1-5(2,3)4/h4-13,16-17H,14-15H2,1-3H3,(H,31,33);2*(H3,1,2,3,4)/t16-,17+;;", "smiles": "Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=P(O)(O)O.O=P(O)(O)O"}, {"compound_id": 3196442, "pref_name": "CARBAMIC ACID, [2-[ETHYL(3-METHYLPHENYL)AMINO]PHENYL]-, ETHYL ESTER", "inchikey": "WYZVJXUEYWUVMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O2/c1-4-20(15-10-8-9-14(3)13-15)17-12-7-6-11-16(17)19-18(21)22-5-2/h6-13H,4-5H2,1-3H3,(H,19,21)", "smiles": "CCOC(=O)Nc1c(cccc1)N(CC)c1cc(C)ccc1"}, {"compound_id": 2320522, "pref_name": "SR16234", "inchikey": "VOHOCSJONOJOSD-RQIKCBEZSA-N", "inchi": "InChI=1S/C33H47NO3.C6H8O7/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t22-,25-,28?,29?,32?,33-;/m1./s1", "smiles": "CCN(CC)Cc1ccc(OCC[C@H]2CCC3C4C(CC[C@@]32C)c2ccc(O)cc2C[C@H]4C)c(OC)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3428517, "pref_name": "PHENYL-CARBAMIC ACID 3-({METHYL-[3-(9-OXO-9H-XANTHEN-3-YLOXY)-PROPYL]-AMINO}-METHYL)-PHENYL ESTER ", "inchikey": "JLIDJRGQAIERBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28N2O5/c1-33(21-22-9-7-12-25(19-22)37-31(35)32-23-10-3-2-4-11-23)17-8-18-36-24-15-16-27-29(20-24)38-28-14-6-5-13-26(28)30(27)34/h2-7,9-16,19-20H,8,17-18,21H2,1H3,(H,32,35)", "smiles": "CN(CCCOc1ccc2C(=O)c3ccccc3Oc2c1)Cc4cccc(OC(=O)Nc5ccccc5)c4"}, {"compound_id": 3207707, "pref_name": "1H-IMIDAZOLE-1-ETHANOL, 4,5-DIHYDRO-2-ISOHEPTADECYL-", "inchikey": "AVPHZAHGVBYDBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44N2O/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-23-17-18-24(22)19-20-25/h21,25H,3-20H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCCCCCC1=NCCN1CCO"}, {"compound_id": 3241998, "pref_name": "2',4',6'-TRIMETHOXYPROPIOPHENONE", "inchikey": "QLYHTUKAVJKTQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-5-9(13)12-10(15-3)6-8(14-2)7-11(12)16-4/h6-7H,5H2,1-4H3", "smiles": "CCC(=O)c1c(OC)cc(OC)cc1OC"}, {"compound_id": 2125191, "pref_name": "RUCAPARIB CAMSYLATE", "inchikey": "INBJJAFXHQQSRW-STOWLHSFSA-N", "inchi": "InChI=1S/C19H18FN3O.C10H16O4S/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.1/s1", "smiles": "CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1"}, {"compound_id": 3213350, "pref_name": "PROPANE, 1,3-DIIODO-", "inchikey": "AAAXMNYUNVCMCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6I2/c4-2-1-3-5/h1-3H2", "smiles": "ICCCI"}, {"compound_id": 3194177, "pref_name": "(2R)-2-HYDROXYOCTADECANOIC ACID", "inchikey": "KIHBGTRZFAVZRV-QGZVFWFLSA-N", "inchi": "InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1", "smiles": "CCCCCCCCCCCCCCCC[C@@H](O)C(O)=O"}, {"compound_id": 3228788, "pref_name": "PACLOBUTRAZOL", "inchikey": "RMOGWMIKYWRTKW-KGLIPLIRSA-N", "inchi": "InChI=1/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/s2", "smiles": "CC(C)(C)[C@@H](O)[C@@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1"}, {"compound_id": 3219809, "pref_name": "ARISUGACIN A", "inchikey": "PNHIMPBISRQKHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24O8/c1-29-16-6-5-13(10-19(16)30-2)17-11-18-14(22(26)32-17)12-24(28)20(31-18)7-9-23(27)8-3-4-15(25)21(23)24/h3-6,10-11,20-21,27-28H,7-9,12H2,1-2H3", "smiles": "COC1=CC=C(C=C1OC)C1=CC2=C(CC3(O)C(CCC4(O)CC=CC(=O)C34)O2)C(=O)O1"}, {"compound_id": 3244420, "pref_name": "4-[[(2-AMINOETHYL)THIO]METHYL]-N,N-DIMETHYLTHIAZOLE-2-METHYLAMINE", "inchikey": "FDMDNIIUCZHKFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17N3S2/c1-12(2)5-9-11-8(7-14-9)6-13-4-3-10/h7H,3-6,10H2,1-2H3", "smiles": "CN(C)Cc1scc(CSCCN)n1"}, {"compound_id": 3460601, "pref_name": "4-(4-(3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYLTHIO)-N-ETHYLPICOLINAMIDE", "inchikey": "NMXCCINLZUMUBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClF3N4OS2/c1-2-27-20(31)19-12-16(9-10-28-19)33-15-6-3-13(4-7-15)29-21(32)30-14-5-8-18(23)17(11-14)22(24,25)26/h3-12H,2H2,1H3,(H,27,31)(H2,29,30,32)", "smiles": "CCNC(=O)c1cc(Sc2ccc(NC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1"}, {"compound_id": 3450611, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(METHOXY)METHYL)PHENYL)-1,1,1-TRIFLUOROMETHANESULFONAMIDE", "inchikey": "KNBQSVNKMRLHHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F3N3O5S/c1-24-11-8-12(25-2)20-14(19-11)13(26-3)9-6-4-5-7-10(9)21-27(22,23)15(16,17)18/h4-8,13,21H,1-3H3", "smiles": "COC(c1ccccc1NS(=O)(=O)C(F)(F)F)c2nc(OC)cc(OC)n2"}, {"compound_id": 2123897, "pref_name": "ESTRAMUSTINE PHOSPHATE SODIUM", "inchikey": "IIUMCNJTGSMNRO-VVSKJQCTSA-L", "inchi": "InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+]"}, {"compound_id": 3454152, "pref_name": "N2-ETHYL-N3-(5-FLUORO-2-METHYLPHENYL)-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "WIXPJJVKALUEHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19FN4O2/c1-5-19-16(23)14-15(21-11(4)10(3)20-14)17(24)22-13-8-12(18)7-6-9(13)2/h6-8H,5H2,1-4H3,(H,19,23)(H,22,24)", "smiles": "CCNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(F)ccc2C"}, {"compound_id": 3453575, "pref_name": "N-BENZYL-4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "RDGOMYATFPQWHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3O/c1-3-11-12(15)13(18(2)17-11)14(19)16-9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,16,19)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccccc2)c1Cl"}, {"compound_id": 3228792, "pref_name": "PYRIFTALID", "inchikey": "RRKHIAYNPVQKEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3", "smiles": "CC1C2=C(C(=CC=C2)SC3=NC(=CC(=N3)OC)OC)C(=O)O1"}, {"compound_id": 3434083, "pref_name": "3-MESITYL-2-OXO-1-OXASPIRO[4.4]NON-3-EN-4-YL-2-OXO-2-(PYRROLIDIN-1-YL)ACETATE", "inchikey": "SBLWGWWESXAJKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO5/c1-14-12-15(2)17(16(3)13-14)18-19(23(29-21(18)26)8-4-5-9-23)28-22(27)20(25)24-10-6-7-11-24/h12-13H,4-11H2,1-3H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)C(=O)N3CCCC3)C4(CCCC4)OC2=O)c(C)c1"}, {"compound_id": 3457587, "pref_name": "2-ETHYLNAPHTHALEN-1-OL", "inchikey": "KSTGSVANFMJGGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O/c1-2-9-7-8-10-5-3-4-6-11(10)12(9)13/h3-8,13H,2H2,1H3", "smiles": "CCc1ccc2ccccc2c1O"}, {"compound_id": 3459427, "pref_name": "N-(3,4-DIFLUOROPHENYL)-2-(2-(3-(METHYLTHIO)PHENYLIMINO)-4-OXOTHIAZOLIDIN-5-YL)ACETAMIDE", "inchikey": "QCVWUHNHTIUUTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15F2N3O2S2/c1-26-12-4-2-3-10(7-12)22-18-23-17(25)15(27-18)9-16(24)21-11-5-6-13(19)14(20)8-11/h2-8,15H,9H2,1H3,(H,21,24)(H,22,23,25)", "smiles": "CSc1cccc(c1)\\N=C\\2/NC(=O)C(CC(=O)Nc3ccc(F)c(F)c3)S2"}, {"compound_id": 3451717, "pref_name": "2-(2-CHLORO-QUINOLINE-3-YL)-3-PHENYL-THIAZOLIDIN-4-ONE", "inchikey": "XFUXUZPQOOQLRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN2OS/c19-17-14(10-12-6-4-5-9-15(12)20-17)18-21(16(22)11-23-18)13-7-2-1-3-8-13/h1-10,18H,11H2", "smiles": "Clc1nc2ccccc2cc1C3SCC(=O)N3c4ccccc4"}, {"compound_id": 3241710, "pref_name": "1,3-DIISOPROPYL-2-(P-NITROBENZYL)ISOUREA", "inchikey": "FYDMCLCYYCIDMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21N3O3/c1-10(2)15-14(16-11(3)4)20-9-12-5-7-13(8-6-12)17(18)19/h5-8,10-11H,9H2,1-4H3,(H,15,16)", "smiles": "O=[N+]([O-])C1=CC=C(C=C1)COC(=NC(C)C)NC(C)C"}, {"compound_id": 3204545, "pref_name": "TRIFLUMURON", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)", "smiles": "FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1"}, {"compound_id": 3240918, "pref_name": "1,1'-(OXYBIS(ETHYLENESULPHONYL))DIETHYLENE", "inchikey": "OYTMCDCWKVWQET-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O5S2/c1-3-14(9,10)7-5-13-6-8-15(11,12)4-2/h3-4H,1-2,5-8H2", "smiles": "C=CS(=O)(=O)CCOCCS(=O)(=O)C=C"}, {"compound_id": 3229392, "pref_name": "2,2-BIS[[3-(HEXYLTHIO)-1-OXOPROPOXY]METHYL]PROPANE-1,3-DIYL BIS[3-(HEXYLTHIO)PROPIONATE]", "inchikey": "CNIAMBARISEYEW-UHFFFAOYSA-N", "inchi": "InChI=1/C41H76O8S4/c1-5-9-13-17-25-50-29-21-37(42)46-33-41(34-47-38(43)22-30-51-26-18-14-10-6-2,35-48-39(44)23-31-52-27-19-15-11-7-3)36-49-40(45)24-32-53-28-20-16-12-8-4/h5-36H2,1-4H3", "smiles": "O=C(OCC(COC(=O)CCSCCCCCC)(COC(=O)CCSCCCCCC)COC(=O)CCSCCCCCC)CCSCCCCCC"}, {"compound_id": 3443699, "pref_name": "3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-1-((4-(4-CHLOROPHENYL)PIPERAZIN-1-YL)METHYL)INDOLIN-2-ONE", "inchikey": "WIPBIUJACQKSKE-ZDNCSJAVSA-N", "inchi": "InChI=1S/C33H33Cl2N7O4/c1-44-27-15-20(16-28(45-2)30(27)46-3)14-21-18-37-33(39-31(21)36)38-29-25-17-23(35)6-9-26(25)42(32(29)43)19-40-10-12-41(13-11-40)24-7-4-22(34)5-8-24/h4-9,15-18H,10-14,19H2,1-3H3,(H2,36,37,39)/b38-29-", "smiles": "COc1cc(Cc2cnc(\\N=C\\3/C(=O)N(CN4CCN(CC4)c5ccc(Cl)cc5)c6ccc(Cl)cc36)nc2N)cc(OC)c1OC"}, {"compound_id": 3446616, "pref_name": "2-BROMO-3,3-DIMETHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)BUTANAMIDE", "inchikey": "ZHVLZSAEVLYQAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrF3N3OS/c1-8(2,3)4(10)5(17)14-7-16-15-6(18-7)9(11,12)13/h4H,1-3H3,(H,14,16,17)", "smiles": "CC(C)(C)C(Br)C(=O)Nc1nnc(s1)C(F)(F)F"}, {"compound_id": 3193013, "pref_name": "2-(4-(1-METHYL-1-(4-(2-((1-OXOALLYL)OXY)ETHOXY)PHENYL)ETHYL)PHENOXY)ETHYL N,N-DIETHYL-BETA-ALANINATE", "inchikey": "LXJDZBHLBVBEEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H39NO6/c1-6-27(31)35-21-19-33-25-13-9-23(10-14-25)29(4,5)24-11-15-26(16-12-24)34-20-22-36-28(32)17-18-30(7-2)8-3/h6,9-16H,1,7-8,17-22H2,2-5H3", "smiles": "CCN(CC)CCC(=O)OCCOc1ccc(cc1)C(C)(C)c1ccc(OCCOC(=O)C=C)cc1"}, {"compound_id": 3452502, "pref_name": "CIS-3-(3,4-DIMETHOXYPHENYL)-6-(4-METHOXYSTYRYL)COUMARIN", "inchikey": "MQXZUEKJQWPRFA-PLNGDYQASA-N", "inchi": "InChI=1S/C26H22O5/c1-28-21-10-6-17(7-11-21)4-5-18-8-12-23-20(14-18)15-22(26(27)31-23)19-9-13-24(29-2)25(16-19)30-3/h4-16H,1-3H3/b5-4-", "smiles": "COc1ccc(\\C=C/c2ccc3OC(=O)C(=Cc3c2)c4ccc(OC)c(OC)c4)cc1"}, {"compound_id": 3434279, "pref_name": "N-(CYANO)METHYL(2-CHLORO-1,3-THIAZOLE-4-(TRIFLUOROMETHYL)-5-YL)METHYL SULFOXIMINE", "inchikey": "LYPCBOQAEJZUNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClF3N3OS2/c1-17(15,13-3-12)2-4-5(7(9,10)11)14-6(8)16-4/h2H2,1H3", "smiles": "CS(=O)(=NC#N)Cc1sc(Cl)nc1C(F)(F)F"}, {"compound_id": 3241991, "pref_name": "SILICIC ACID, LITHIUM-ALUMINIUM SALT", "inchikey": "HEHRHMRHPUNLIR-UHFFFAOYSA-N", "inchi": "InChI=1S/Al.Li.2H2O5Si2/c;;2*1-6(2)5-7(3)4/h;;2*1,3H", "smiles": "[Li].[Al].O[Si](=O)O[Si](O)=O.O[Si](=O)O[Si](O)=O |^1:0|"}, {"compound_id": 2320341, "pref_name": "KRN-633", "inchikey": "VPBYZLCHOKSGRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26)", "smiles": "CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl"}, {"compound_id": 3436584, "pref_name": "1-(4-CYANOPHENYL)-3-(6-METHOXYBENZOTHIAZOL-2-YL)UREA", "inchikey": "YXNFNJDPRQHECY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4O2S/c1-22-12-6-7-13-14(8-12)23-16(19-13)20-15(21)18-11-4-2-10(9-17)3-5-11/h2-8H,1H3,(H2,18,19,20,21)", "smiles": "COc1ccc2nc(NC(=O)Nc3ccc(cc3)C#N)sc2c1"}, {"compound_id": 3453942, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(2-METHYLBENZOYL)BENZOHYDRAZIDE", "inchikey": "AGKKEYBHKKSJSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O2/c1-13-9-5-6-10-14(13)17(23)21-22(19(2,3)4)18(24)15-11-7-8-12-16(15)20/h5-12H,1-4H3,(H,21,23)", "smiles": "Cc1ccccc1C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C"}, {"compound_id": 3205973, "pref_name": "N-[2-NITRO-4-(1,4,5,6-TETRAHYDRO-4-METHYL-6-OXO-3-PYRIDAZINYL)PHENYL]-4-METHOXY-BENZAMIDE", "inchikey": "SRGQMHSWJMITIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O5/c1-11-9-17(24)21-22-18(11)13-5-8-15(16(10-13)23(26)27)20-19(25)12-3-6-14(28-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,25)(H,21,24)", "smiles": "COc1ccc(cc1)C(=O)Nc1ccc(cc1[N+]([O-])=O)C1=NNC(=O)CC1C"}, {"compound_id": 3455703, "pref_name": "STEMPHONE", "inchikey": "CGFWCZMBHASRBJ-CCZFOCGKSA-N", "inchi": "InChI=1S/C30H42O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h9,14,16,20-21,24-25,27,34-35H,10-13H2,1-8H3/b15-9+/t16-,20+,21+,24+,25+,27+,29-,30+/m0/s1", "smiles": "C\\C=C(/C)\\[C@@H](OC(=O)C)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](CC[C@]4(C)[C@H]3[C@@H]2O)C(C)(C)O)C1=O"}, {"compound_id": 3256999, "pref_name": "DECAN-4-OL", "inchikey": "DTDMYWXTWWFLGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-3-5-6-7-9-10(11)8-4-2/h10-11H,3-9H2,1-2H3", "smiles": "OC(CCC)CCCCCC"}, {"compound_id": 3219569, "pref_name": "2-(DIMETHYLAMINO)ETHYL PROPIONATE", "inchikey": "UVSPBAFXKQMDBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO2/c1-4-7(9)10-6-5-8(2)3/h4-6H2,1-3H3", "smiles": "CCC(=O)OCCN(C)C"}, {"compound_id": 3257270, "pref_name": "TRISODIUM 7-[[4-[[4-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]PHENYL]AZO]-5-METHOXY-2-METHYLPHENYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONATE", "inchikey": "IVGYQZLICVKXEQ-UHFFFAOYSA-K", "inchi": "InChI=1/C28H20ClF2N7O10S3.3Na/c1-13-7-21(38-35-15-5-3-14(4-6-15)32-27-25(29)26(30)33-28(31)34-27)22(48-2)12-20(13)37-36-16-8-18-19(23(9-16)50(42,43)44)10-17(49(39,40)41)11-24(18)51(45,46)47;;;/h3-12H,1-2H3,(H,32,33,34)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C(=CC(N=NC=3C=C(OC)C(N=NC4=CC=C(C=C4)NC=5N=C(F)N=C(F)C5Cl)=CC3C)=CC2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3251465, "pref_name": "N,N-BIS(2-HYDROXYPROPYL)DODECANAMIDE", "inchikey": "ITQLLPIWYFCLTO-UHFFFAOYSA-N", "inchi": "InChI=1/C18H37NO3/c1-4-5-6-7-8-9-10-11-12-13-18(22)19(14-16(2)20)15-17(3)21/h16-17,20-21H,4-15H2,1-3H3", "smiles": "O=C(N(CC(O)C)CC(O)C)CCCCCCCCCCC"}, {"compound_id": 3234522, "pref_name": "HEPTACOSANE", "inchikey": "BJQWYEJQWHSSCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3", "smiles": "C(CCCCCCCCCCCCC)CCCCCCCCCCCCC"}, {"compound_id": 3210296, "pref_name": "ISOBUTYL PHENOXYACETATE", "inchikey": "YTQQLZPYNUPPNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-10(2)8-15-12(13)9-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(C)COC(=O)COc1ccccc1"}, {"compound_id": 3457490, "pref_name": "2,5-DIHYDROXY-3-PENTYLCYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "HPGCODPPZPKVIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-2-3-4-5-7-10(14)8(12)6-9(13)11(7)15/h6,12,15H,2-5H2,1H3", "smiles": "CCCCCC1=C(O)C(=O)C=C(O)C1=O"}, {"compound_id": 3224214, "pref_name": "2-ETHOXY-1,1-DIMETHOXYETHANE", "inchikey": "MLRHIIWKFRKPJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3/c1-4-9-5-6(7-2)8-3/h6H,4-5H2,1-3H3", "smiles": "CCOCC(OC)OC"}, {"compound_id": 3242904, "pref_name": "A,A,A-TRIFLUORO-3-TOLUALDEHYDE", "inchikey": "NMTUHPSKJJYGML-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H", "smiles": "O=CC1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 3250202, "pref_name": "ZINC15020070", "inchikey": "KDXNYSZNOWTPLE-OAQYLSRUSA-N", "inchi": "InChI=1S/C21H14O5/c1-24-13-7-9-17-19(11-13)25-18-10-12(22)6-8-16(18)21(17)15-5-3-2-4-14(15)20(23)26-21/h2-11,22H,1H3/t21-/m1/s1", "smiles": "COc1ccc2c(c1)Oc1cc(ccc1[C@@]12c2ccccc2C(=O)O1)O"}, {"compound_id": 3240186, "pref_name": "SULFURIC ACID, MONOPENTYL ESTER, SODIUM SALT", "inchikey": "KLZYTGLGWPHIDV-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H12O4S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H,6,7,8)", "smiles": "[Na+].CCCCCOS(=O)(=O)[O-]"}, {"compound_id": 3257080, "pref_name": "1-CHLORO-1-ETHOXYETHANE", "inchikey": "URGLIMIKUNFFMT-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9ClO/c1-3-6-4(2)5/h4H,3H2,1-2H3", "smiles": "ClC(OCC)C"}, {"compound_id": 3440568, "pref_name": "4,15-DIACETOXYSCIRPENOL", "inchikey": "KOCZDKBOPGGJTF-BQTQRSMXSA-N", "inchi": "InChI=1S/C20H28O7/c1-11-5-6-19(9-24-12(2)21)16(7-11)27-17-14(23)8-15(26-13(3)22)18(19,4)20(17)10-25-20/h7,14-17,23H,5-6,8-10H2,1-4H3/t14-,15-,16-,17-,18-,19-,20-/m1/s1", "smiles": "CC(=O)OC[C@]12CCC(=C[C@H]1O[C@@H]3[C@H](O)C[C@@H](OC(=O)C)[C@@]2(C)[C@@]34CO4)C"}, {"compound_id": 3260801, "pref_name": "2-[[4-(2,2-DICYANOVINYL)-3-METHYLPHENYL]ETHYLAMINO]ETHYL METHYL TEREPHTHALATE", "inchikey": "YUBMQECDGDMIIE-UHFFFAOYSA-N", "inchi": "InChI=1/C24H23N3O4/c1-4-27(22-10-9-21(17(2)13-22)14-18(15-25)16-26)11-12-31-24(29)20-7-5-19(6-8-20)23(28)30-3/h5-10,13-14H,4,11-12H2,1-3H3", "smiles": "N#CC(C#N)=CC1=CC=C(C=C1C)N(CC)CCOC(=O)C2=CC=C(C=C2)C(=O)OC"}, {"compound_id": 3217554, "pref_name": "N-AMINOPHTHALIMIDE", "inchikey": "KSILMCDYDAKOJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,9H2", "smiles": "NN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3218328, "pref_name": "2-ETHYLBUTYROPHENONE", "inchikey": "KLAMVBJBHNQYSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-3-10(4-2)12(13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3", "smiles": "CCC(CC)C(=O)c1ccccc1"}, {"compound_id": 3239804, "pref_name": "6-ETHYL-3-METHYLOCT-6-EN-1-OL", "inchikey": "GTLKSTALFRGBQG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-4-11(5-2)7-6-10(3)8-9-12/h4,10,12H,5-9H2,1-3H3", "smiles": "OCCC(C)CCC(=CC)CC"}, {"compound_id": 3200349, "pref_name": "2-CHLORO-3-METHYLPYRIDINE", "inchikey": "RKVUCIFREKHYTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClN/c1-5-3-2-4-8-6(5)7/h2-4H,1H3", "smiles": "Cc1c(Cl)nccc1"}, {"compound_id": 2318868, "pref_name": "DIBROMSALAN", "inchikey": "CTFFKFYWSOSIAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Br2NO2/c14-8-1-4-10(5-2-8)16-13(18)11-7-9(15)3-6-12(11)17/h1-7,17H,(H,16,18)", "smiles": "O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O"}, {"compound_id": 3262221, "pref_name": "MESITYLENE-2-SULPHONIC ACID DIHYDRATE", "inchikey": "LXFQSRIDYRFTJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)", "smiles": "O=S(=O)(O)c1c(cc(cc1C)C)C"}, {"compound_id": 3216210, "pref_name": "RETRORSINE", "inchikey": "BCJMNZRQJAVDLD-CQRYIUNCSA-N", "inchi": "InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1", "smiles": "CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C"}, {"compound_id": 3252196, "pref_name": "N,N'-(BENZENE-1,3-DIYLDIMETHANEDIYL)BIS(12-HYDROXYOCTADECANAMIDE)", "inchikey": "NOWNHFCLWUPOCO-UHFFFAOYNA-N", "inchi": "InChI=1S/C44H80N2O4/c1-3-5-7-21-30-41(47)32-23-17-13-9-11-15-19-25-34-43(49)45-37-39-28-27-29-40(36-39)38-46-44(50)35-26-20-16-12-10-14-18-24-33-42(48)31-22-8-6-4-2/h27-29,36,41-42,47-48H,3-26,30-35,37-38H2,1-2H3,(H,45,49)(H,46,50)/t41-,42+", "smiles": "CCCCCCC(O)CCCCCCCCCCC(=O)NCC1=CC(CNC(=O)CCCCCCCCCCC(O)CCCCCC)=CC=C1"}, {"compound_id": 3445016, "pref_name": "2-METHOXY-4-METHYLPHENYL 2-(4-ISOBUTYLPHENYL)PROPANOATE", "inchikey": "YKMMXXXNUBVDJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O3/c1-14(2)12-17-7-9-18(10-8-17)16(4)21(22)24-19-11-6-15(3)13-20(19)23-5/h6-11,13-14,16H,12H2,1-5H3", "smiles": "COc1cc(C)ccc1OC(=O)C(C)c2ccc(CC(C)C)cc2"}, {"compound_id": 3196847, "pref_name": "1,2,4-BENZENETRICARBOXYLIC ACID", "inchikey": "ARCGXLSVLAOJQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)", "smiles": "OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O"}, {"compound_id": 3436459, "pref_name": "3-(6-BROMOBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE ", "inchikey": "WUDASQXBPWSGCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12BrN3OS/c22-14-10-11-17-18(12-14)27-21(24-17)25-19(13-6-2-1-3-7-13)23-16-9-5-4-8-15(16)20(25)26/h1-12H", "smiles": "Brc1ccc2nc(sc2c1)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3230185, "pref_name": "BENZENAMINE, N,N-DIETHYL-4-[(2-METHOXY-4-NITROPHENYL)AZO]-", "inchikey": "SXHUBOLNSOIMCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O3/c1-4-20(5-2)14-8-6-13(7-9-14)18-19-16-11-10-15(21(22)23)12-17(16)24-3/h6-12H,4-5H2,1-3H3", "smiles": "CCN(CC)c1ccc(cc1)N=Nc1ccc(cc1OC)[N+](=O)[O-]"}, {"compound_id": 3196969, "pref_name": "ACETAMIDE, N-[5-[BIS(2-METHOXYETHYL)AMINO]-2-[(2-CHLORO-6-CYANO-4-NITROPHENYL)AZO]-4-METHOXYPHENYL]-", "inchikey": "MVVWURWLNQHWMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClN6O6/c1-14(30)25-18-11-20(28(5-7-33-2)6-8-34-3)21(35-4)12-19(18)26-27-22-15(13-24)9-16(29(31)32)10-17(22)23/h9-12H,5-8H2,1-4H3,(H,25,30)", "smiles": "COCCN(CCOC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Cl)cc(cc1C#N)[N+](=O)[O-]"}, {"compound_id": 3445807, "pref_name": "1-BENZHYDRYL-4-(TOLUENE-4-SULFONYL)-PIPERAZINE", "inchikey": "CUKQYCYJOFKYAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N2O2S/c1-20-12-14-23(15-13-20)29(27,28)26-18-16-25(17-19-26)24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24H,16-19H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4"}, {"compound_id": 3196073, "pref_name": "3-[(4-AMINO-3-BROMO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO]PROPYLTRIMETHYLAMMONIUM METHYL SULPHATE", "inchikey": "BCNZBZUJWPWUFE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22BrN3O2.CH4O4S/c1-24(2,3)10-6-9-23-15-11-14(21)18(22)17-16(15)19(25)12-7-4-5-8-13(12)20(17)26;1-5-6(2,3)4/h4-5,7-8,11H,6,9-10H2,1-3H3,(H2-,22,23,25,26);1H3,(H,2,3,4)", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC(Br)=C(N)C13)NCCC[N+](C)(C)C.O=S(=O)([O-])OC"}, {"compound_id": 3261690, "pref_name": "TRIFLUBAZAM", "inchikey": "DMNPCIKBNDKNTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3", "smiles": "CN1C(=O)CC(=O)N(c2ccccc2)c3cc(ccc13)C(F)(F)F"}, {"compound_id": 3446738, "pref_name": "(2S,3S,4R,8E)-2-N-(2'-HYDROXYTETRACOSANOYL)-HEPTADECASPHINGA-8-ENE", "inchikey": "BIVGPKIBTGZJJH-BMAQVQEHSA-N", "inchi": "InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h27,29,38-41,44-47H,3-26,28,30-37H2,1-2H3,(H,43,48)/b29-27+/t38-,39+,40+,41-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCC\\C=C\\CCCCCCCCC"}, {"compound_id": 3228027, "pref_name": "VIQUALINE", "inchikey": "XFXANHWIBFMEOY-JKSUJKDBSA-N", "inchi": "InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/t15-,16+/m0/s1", "smiles": "[Cl-].[Cl-].COc1ccc2nccc(CCC[C@@H]3CCNC[C@@H]3C=C)c2c1.[H+].[H+]"}, {"compound_id": 3452394, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "JMOVVUIUYILSOJ-XEAGOBSMSA-N", "inchi": "InChI=1S/C23H34N2O2/c1-5-25(6-2)21(27)19-8-7-17-16-14-24-20-13-15(26)9-11-23(20,4)18(16)10-12-22(17,19)3/h9,11,13,16-19,24H,5-8,10,12,14H2,1-4H3/t16-,17-,18-,19+,22-,23+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3221249, "pref_name": "2-NITROSOTOLUENE", "inchikey": "TWLBRQVYXPMCFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c1-6-4-2-3-5-7(6)8-9/h2-5H,1H3", "smiles": "Cc1c(cccc1)N=O"}, {"compound_id": 3243069, "pref_name": "CYTOCHALASIN D", "inchikey": "SDZRWUKZFQQKKV-JHADDHBZSA-N", "inchi": "InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1", "smiles": "C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3Cc4ccccc4)C)O"}, {"compound_id": 3243528, "pref_name": "BROMOETHANE-(2H5)", "inchikey": "RDHPKYGYEGBMSE-ZBJDZAJPSA-N", "inchi": "InChI=1S/C2H5Br/c1-2-3/h2H2,1H3/i1D3,2D2", "smiles": "[2H]C([2H])([2H])C([2H])([2H])Br"}, {"compound_id": 3258137, "pref_name": "DIMETHRIN", "inchikey": "FHNKBSDJERHDHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O2/c1-12(2)9-16-17(19(16,5)6)18(20)21-11-15-8-7-13(3)10-14(15)4/h7-10,16-17H,11H2,1-6H3", "smiles": "CC(C)=CC1C(C(=O)OCc2ccc(C)cc2C)C1(C)C"}, {"compound_id": 3215533, "pref_name": "XINIDAMINE", "inchikey": "WHWIXTDKNBCRAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O2/c1-11-7-8-13(12(2)9-11)10-19-15-6-4-3-5-14(15)16(18-19)17(20)21/h3-9H,10H2,1-2H3,(H,20,21)", "smiles": "Cc1ccc(Cn2nc(C(O)=O)c3ccccc23)c(C)c1"}, {"compound_id": 3453485, "pref_name": "METHYL 2-(2-((3-(2,4-DIMETHYLPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "UQLBMSAVIFHZPB-RCCKNPSSSA-N", "inchi": "InChI=1S/C24H26N2O4/c1-16-10-11-19(17(2)12-16)22-13-23(26(3)25-22)30-14-18-8-6-7-9-20(18)21(15-28-4)24(27)29-5/h6-13,15H,14H2,1-5H3/b21-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(C)cc3C"}, {"compound_id": 3435455, "pref_name": "N-(2-(2-BENZYLHYDRAZINECARBONYL)-6-METHYLPHENYL)PIVALAMIDE", "inchikey": "KGJBAAMUYKTTHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O2/c1-14-9-8-12-16(17(14)22-19(25)20(2,3)4)18(24)23-21-13-15-10-6-5-7-11-15/h5-12,21H,13H2,1-4H3,(H,22,25)(H,23,24)", "smiles": "Cc1cccc(C(=O)NNCc2ccccc2)c1NC(=O)C(C)(C)C"}, {"compound_id": 3428196, "pref_name": "4-DIETHYLAMINO-BUT-2-ENOIC ACID [4-(3-CHLORO-4-FLUORO-PHENYLAMINO)-3-CYANO-7-METHOXY-QUINOLIN-6-YL]-AMIDE ", "inchikey": "BYEZGHDYNSABOZ-VOTSOKGWSA-N", "inchi": "InChI=1S/C25H25ClFN5O2/c1-4-32(5-2)10-6-7-24(33)31-22-12-18-21(13-23(22)34-3)29-15-16(14-28)25(18)30-17-8-9-20(27)19(26)11-17/h6-9,11-13,15H,4-5,10H2,1-3H3,(H,29,30)(H,31,33)/b7-6+", "smiles": "CCN(CC)C\\C=C\\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OC)C#N"}, {"compound_id": 3203902, "pref_name": "1,3-DICHLORO-2-PROPANOL", "inchikey": "DEWLEGDTCGBNGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2", "smiles": "OC(CCl)CCl"}, {"compound_id": 3429910, "pref_name": "2-(1-(5-CHLORO-2-(4-CHLOROBENZYLOXY)PHENYL)ETHYLIDENE)HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "PBBMNRLZQDKFFX-UFFVCSGVSA-N", "inchi": "InChI=1S/C16H16Cl2N4O/c1-10(21-22-16(19)20)14-8-13(18)6-7-15(14)23-9-11-2-4-12(17)5-3-11/h2-8H,9H2,1H3,(H4,19,20,22)/b21-10+", "smiles": "C\\C(=N/NC(=N)N)\\c1cc(Cl)ccc1OCc2ccc(Cl)cc2"}, {"compound_id": 2129555, "pref_name": "BERAPROST SODIUM", "inchikey": "YTCZZXIRLARSET-VJRSQJMHSA-M", "inchi": "InChI=1S/C24H30O5.Na/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);/q;+1/p-1/b13-12+;/t15?,17-,19+,20+,21-,23-;/m0./s1", "smiles": "CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)[O-])c3O[C@H]2C[C@H]1O.[Na+]"}, {"compound_id": 3430330, "pref_name": "4-(4-(CYCLOHEXYLMETHYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL)BENZENESULFONAMIDE ", "inchikey": "CEXFXPGETITBPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21F3N4O2S/c19-18(20,21)15-10-16(23-11-12-4-2-1-3-5-12)25-17(24-15)13-6-8-14(9-7-13)28(22,26)27/h6-10,12H,1-5,11H2,(H2,22,26,27)(H,23,24,25)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2nc(NCC3CCCCC3)cc(n2)C(F)(F)F"}, {"compound_id": 3196601, "pref_name": "DILITHIUM 5-[[4'-[[2,6-DIAMINO-3-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "PCIVUQFBACAUBZ-UHFFFAOYSA-L", "inchi": "InChI=1/C33H28N8O6S.2Li/c1-18-15-20(3-11-27(18)38-37-23-7-14-30(42)25(17-23)33(43)44)21-4-12-28(19(2)16-21)39-41-32-26(34)10-13-29(31(32)35)40-36-22-5-8-24(9-6-22)48(45,46)47;;/h3-17,42H,34-35H2,1-2H3,(H,43,44)(H,45,46,47);;/q;2*+1/p-2", "smiles": "[Li+].[Li+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2C)C3=CC=C(N=NC=4C(N)=CC=C(N=NC5=CC=C(C=C5)S(=O)(=O)[O-])C4N)C(=C3)C)=CC=C1O"}, {"compound_id": 3437079, "pref_name": "4-BENZYL-6-CHLORO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "GSCFGDUGOYIOFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNO2/c16-12-6-7-14-13(8-12)17(15(18)10-19-14)9-11-4-2-1-3-5-11/h1-8H,9-10H2", "smiles": "Clc1ccc2OCC(=O)N(Cc3ccccc3)c2c1"}, {"compound_id": 3206296, "pref_name": "2-PROPYL-4-METHYLHEXANAL", "inchikey": "HQLAVQPOKLGNDL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-4-6-10(8-11)7-9(3)5-2/h8-10H,4-7H2,1-3H3", "smiles": "O=CC(CCC)CC(C)CC"}, {"compound_id": 3201003, "pref_name": "11\u00df,17-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 11-NITRATE 17-PROPIONATE", "inchikey": "AKRDEILXKSRTAT-GNSLJVCWSA-N", "inchi": "InChI=1/C24H31NO7/c1-5-20(28)31-24(14(2)26)11-9-18-17-7-6-15-12-16(27)8-10-22(15,3)21(17)19(32-25(29)30)13-23(18,24)4/h8,10,12,17-19,21H,5-7,9,11,13H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CCC(OC(=O)CC)(C(=O)C)C4(C)CC(O[N+](=O)[O-])C32)C"}, {"compound_id": 3210123, "pref_name": "3,3,3-TRIFLUORO-DL-ALANINE", "inchikey": "HMJQKIDUCWWIBW-PVQJCKRUSA-N", "inchi": "InChI=1/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)", "smiles": "O=C(O)C(N)C(F)(F)F"}, {"compound_id": 3437077, "pref_name": "7-CHLORO-4-PHENETHYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "QRQLUNHKKCEHQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClNO2/c17-13-6-7-14-15(10-13)20-11-16(19)18(14)9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2", "smiles": "Clc1ccc2N(CCc3ccccc3)C(=O)COc2c1"}, {"compound_id": 3254692, "pref_name": "3-HEXENE, 1-(1-METHOXYPROPOXY)-, (3E)-", "inchikey": "LDUYDLGCMTVIIO-VOTSOKGWSA-N", "inchi": "InChI=1S/C10H20O2/c1-4-6-7-8-9-12-10(5-2)11-3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+", "smiles": "CC/C=C/CCOC(CC)OC"}, {"compound_id": 3208172, "pref_name": "5,6-DIHYDRO-5-METHYL-4-(METHYLAMINO)-6-THIOXO-1,3,5-TRIAZIN-2(1H)-ONE", "inchikey": "BYOYDHDHEZRAKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N4OS/c1-6-3-7-4(10)8-5(11)9(3)2/h1-2H3,(H2,6,7,8,10,11)", "smiles": "CNc1nc(=O)[nH]c(=S)n1C"}, {"compound_id": 3246519, "pref_name": "BICYCLO[3.3.1]NONAN-9-ONE", "inchikey": "SKTMMSQPXGWCAP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O/c10-9-7-3-1-4-8(9)6-2-5-7/h7-8H,1-6H2", "smiles": "O=C1C2CCCC1CCC2"}, {"compound_id": 3223642, "pref_name": "1-(5-ISOPROPYL-2-METHYL-CYCLOHEX-2-ENYL)-PROPAN-1-ONE", "inchikey": "DZSVIVLGBJKQAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h6,9,11-12H,5,7-8H2,1-4H3", "smiles": "CCC(=O)C1CC(CC=C1C)C(C)C"}, {"compound_id": 3253770, "pref_name": "DOCOSYLOXIRANE", "inchikey": "JCGRTWRFDLWVDA-UHFFFAOYSA-N", "inchi": "InChI=1/C24H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25-24/h24H,2-23H2,1H3", "smiles": "O1CC1CCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3433904, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(3,4-DIMETHYLPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "DMNBILRKPDBCKP-VGMYHVDBSA-N", "inchi": "InChI=1S/C18H19ClN6O2/c1-12-3-5-15(9-13(12)2)22-23-18(25(26)27)17-20-7-8-24(17)11-14-4-6-16(19)21-10-14/h3-6,9-10,20H,7-8,11H2,1-2H3/b18-17+,23-22+", "smiles": "Cc1ccc(cc1C)N=N\\C(=C/2\\NCCN2Cc3ccc(Cl)nc3)\\[N+](=O)[O-]"}, {"compound_id": 3213463, "pref_name": "METHYL 4-[[(4-CHLOROPHENYL)IMINO]METHYL]BENZOATE", "inchikey": "BYDHFMUKSVKDBK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12ClNO2/c1-19-15(18)12-4-2-11(3-5-12)10-17-14-8-6-13(16)7-9-14/h2-10H,1H3", "smiles": "O=C(OC)C1=CC=C(C=NC2=CC=C(Cl)C=C2)C=C1"}, {"compound_id": 3447590, "pref_name": "2-(7-FLUORO-3-OXO-4-(PROP-2-YNYL)-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)-4-NITROISOINDOLINE-1,3-DIONE", "inchikey": "NWGGENSEWIFRSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H10FN3O6/c1-2-6-21-14-8-13(11(20)7-15(14)29-9-16(21)24)22-18(25)10-4-3-5-12(23(27)28)17(10)19(22)26/h1,3-5,7-8H,6,9H2", "smiles": "[O-][N+](=O)c1cccc2C(=O)N(C(=O)c12)c3cc4N(CC#C)C(=O)COc4cc3F"}, {"compound_id": 3444024, "pref_name": "3-TERT-BUTYL 5-ETHYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "UMPXFZOBQJEXEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28ClN3O4/c1-8-12-23-16(17(21)24-12)15-13(18(25)27-9-2)10(3)22-11(4)14(15)19(26)28-20(5,6)7/h15,22H,8-9H2,1-7H3,(H,23,24)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2[nH]c(CC)nc2Cl)C(=O)OC(C)(C)C)C"}, {"compound_id": 2127271, "pref_name": "LYNESTRENOL", "inchikey": "YNVGQYHLRCDXFQ-XGXHKTLJSA-N", "inchi": "InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C"}, {"compound_id": 3432253, "pref_name": "SID844221 ", "inchikey": "XSJAMRUTJCSRNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3/c1-2-6-12-11(5-1)9-10-15(17-12)16-18-13-7-3-4-8-14(13)19-16/h1-10H,(H,18,19)", "smiles": "c1ccc2nc(ccc2c1)c3nc4ccccc4[nH]3"}, {"compound_id": 3249564, "pref_name": "BUTYL DECYL ADIPATE", "inchikey": "CQFSFICNQMMTDC-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38O4/c1-3-5-7-8-9-10-11-14-18-24-20(22)16-13-12-15-19(21)23-17-6-4-2/h3-18H2,1-2H3", "smiles": "O=C(OCCCC)CCCCC(=O)OCCCCCCCCCC"}, {"compound_id": 3451876, "pref_name": "3,3'-(4,4'-METHYLENEBIS(4,1-PHENYLENE)BIS(AZAN-1-YL-1-YLIDENE))BIS(1-BENZYLINDOLIN-2-ONE)", "inchikey": "SAMVRMPRJBCXQV-ACYPRQGXSA-N", "inchi": "InChI=1S/C43H32N4O2/c48-42-40(36-15-7-9-17-38(36)46(42)28-32-11-3-1-4-12-32)44-34-23-19-30(20-24-34)27-31-21-25-35(26-22-31)45-41-37-16-8-10-18-39(37)47(43(41)49)29-33-13-5-2-6-14-33/h1-26H,27-29H2/b44-40-,45-41-", "smiles": "O=C1N(Cc2ccccc2)c3ccccc3/C/1=N/c4ccc(Cc5ccc(cc5)\\N=C\\6/C(=O)N(Cc7ccccc7)c8ccccc68)cc4"}, {"compound_id": 3248309, "pref_name": "[4-[2-(DIMETHYLAMINO)ETHOXY]-2-HYDROXYPHENYL] PHENYL KETONE HYDROCHLORIDE", "inchikey": "DRIGWUADCHORFV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19NO3.ClH/c1-18(2)10-11-21-14-8-9-15(16(19)12-14)17(20)13-6-4-3-5-7-13;/h3-9,12,19H,10-11H2,1-2H3;1H", "smiles": "Cl.O=C(C=1C=CC=CC1)C2=CC=C(OCCN(C)C)C=C2O"}, {"compound_id": 3450684, "pref_name": "N'-((5-CHLORO-3-METHYL-1H-PYRAZOL-4-YL)METHYLENE)-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "WBUNSQBBNUJXNW-SCDVKCJHSA-N", "inchi": "InChI=1S/C17H13ClN6O/c1-9-12(16(18)23-22-9)7-20-24-17(25)14-6-11-10-4-2-3-5-13(10)21-15(11)8-19-14/h2-8,21H,1H3,(H,22,23)(H,24,25)/b20-7-", "smiles": "Cc1n[nH]c(Cl)c1\\C=N/NC(=O)c2cc3c(cn2)[nH]c4ccccc34"}, {"compound_id": 3220522, "pref_name": "3-[[1-(2,5-DIOXOPYRROLIDIN-1-YL)ETHYL][3-METHYL-4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]PROPIONONITRILE", "inchikey": "ZESHOMYLYNAZBH-UHFFFAOYSA-N", "inchi": "InChI=1/C22H22N6O4/c1-15-14-19(26(13-3-12-23)16(2)27-21(29)10-11-22(27)30)8-9-20(15)25-24-17-4-6-18(7-5-17)28(31)32/h4-9,14,16H,3,10-11,13H2,1-2H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=CC=C(C=C2)[N+](=O)[O-])C(=C1)C)C(N3C(=O)CCC3=O)C"}, {"compound_id": 3205327, "pref_name": "METHYL HEPT-2-YNOATE", "inchikey": "IATZLNCRIIUXJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h3-5H2,1-2H3", "smiles": "CCCCC#CC(=O)OC"}, {"compound_id": 3194988, "pref_name": "11\u00df,17-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17-PROPIONATE", "inchikey": "DRSFVGQMPYTGJY-GNSLJVCWSA-N", "inchi": "InChI=1/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CCC(OC(=O)CC)(C(=O)C)C4(C)CC(O)C32)C"}, {"compound_id": 3195174, "pref_name": "6-HYDROXYDOPAMINE", "inchikey": "DIVDFFZHCJEHGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2", "smiles": "[Cl-].NCCc1cc(O)c(O)cc1O.[H+]"}, {"compound_id": 3259966, "pref_name": "CAMPHENE", "inchikey": "CRPUJAZIXJMDBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3", "smiles": "CC1(C)C2CCC(C2)C1=C"}, {"compound_id": 3458908, "pref_name": "7-(2-CHLORO-8-METHOXYQUINOLIN-4-YLOXY)-4-METHYL-2HCHROMEN-2-ONE", "inchikey": "AEVQVTSKXFTMCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClNO4/c1-11-8-19(23)26-16-9-12(6-7-13(11)16)25-17-10-18(21)22-20-14(17)4-3-5-15(20)24-2/h3-10H,1-2H3", "smiles": "COc1cccc2c(Oc3ccc4C(=CC(=O)Oc4c3)C)cc(Cl)nc12"}, {"compound_id": 3458362, "pref_name": "4-[3-(4-CHLOROPHENYL)-6-(2-THIENYL)-4-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "WDOUBJVJQZMHJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14ClF3N4O2S2/c24-15-3-1-13(2-4-15)21-20-18(23(25,26)27)11-19(14-9-10-34-12-14)29-22(20)31(30-21)16-5-7-17(8-6-16)35(28,32)33/h1-12H,(H2,28,32,33)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccc(Cl)cc3)c4c(cc(nc24)c5ccsc5)C(F)(F)F"}, {"compound_id": 3447550, "pref_name": "3-((4-CHLOROPHENYLAMINO)METHYL)-4-PHENYL-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "VSYYMLCWIINOIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O2/c16-12-6-8-13(9-7-12)17-10-14-15(18-21-19(14)20)11-4-2-1-3-5-11/h1-9,17H,10H2", "smiles": "[O-][n+]1onc(c2ccccc2)c1CNc3ccc(Cl)cc3"}, {"compound_id": 3234094, "pref_name": "2,5-CYCLOHEXADIENE-1,4-DIONE, 2,5-DIMETHYL-", "inchikey": "MYKLQMNSFPAPLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3", "smiles": "CC1=CC(=O)C(=CC1=O)C"}, {"compound_id": 3233540, "pref_name": "4,4'-(1-PHENYLETHYLIDENE)BISPHENOL", "inchikey": "VOWWYDCFAISREI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O2/c1-20(15-5-3-2-4-6-15,16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17/h2-14,21-22H,1H3", "smiles": "CC(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3453550, "pref_name": "N-(4-BROMOBENZYL)-4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "MIWKNPORATZUPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15BrClN3O/c1-3-11-12(16)13(19(2)18-11)14(20)17-8-9-4-6-10(15)7-5-9/h4-7H,3,8H2,1-2H3,(H,17,20)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Br)cc2)c1Cl"}, {"compound_id": 3455797, "pref_name": "ETHYL 1-(4,6-DIMETHYLPYRIMIDIN-2-YL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "PCUXVBPGKJAGQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O2/c1-6-20-13(19)12-10(4)17-18(11(12)5)14-15-8(2)7-9(3)16-14/h7H,6H2,1-5H3", "smiles": "CCOC(=O)c1c(C)nn(c1C)c2nc(C)cc(C)n2"}, {"compound_id": 3433889, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(2,4-DIHYDROXY-BENZYLIDENE)-HYDRAZIDE", "inchikey": "PMBSUIAUZUIBJW-AWQFTUOYSA-N", "inchi": "InChI=1S/C19H18N4O4/c1-3-23-10-15(17(26)14-7-4-11(2)21-18(14)23)19(27)22-20-9-12-5-6-13(24)8-16(12)25/h4-10,24-25H,3H2,1-2H3,(H,22,27)/b20-9+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccc(O)cc2O)C(=O)c3ccc(C)nc13"}, {"compound_id": 3427860, "pref_name": "[(S)-6-(3-BENZHYDRYL-6-OXO-6H-PYRIDAZIN-1-YLMETHYL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YLOXY]-ACETIC ACID ", "inchikey": "FFRFCEJVGONUHG-NRFANRHFSA-N", "inchi": "InChI=1S/C30H28N2O4/c33-28-17-16-26(30(22-8-3-1-4-9-22)23-10-5-2-6-11-23)31-32(28)19-21-14-15-25-24(18-21)12-7-13-27(25)36-20-29(34)35/h1-13,16-17,21,30H,14-15,18-20H2,(H,34,35)/t21-/m0/s1", "smiles": "OC(=O)COc1cccc2C[C@@H](CN3N=C(C=CC3=O)C(c4ccccc4)c5ccccc5)CCc12"}, {"compound_id": 3241733, "pref_name": "ISAGLIDOLE", "inchikey": "ZLVARELBORDLAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13FN4/c12-10-3-1-2-8-6-16(7-9(8)10)15-11-13-4-5-14-11/h1-3H,4-7H2,(H2,13,14,15)", "smiles": "Fc1cccc2CN(Cc12)NC3=NCCN3"}, {"compound_id": 3427591, "pref_name": "2-METHYL-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-2-PHENOXY-PROPIONIC ACID ", "inchikey": "JSTSZHVRXHMZQK-MUUNZHRXSA-N", "inchi": "InChI=1S/C28H27NO5/c1-20-25(29-26(33-20)22-9-5-3-6-10-22)17-18-32-23-15-13-21(14-16-23)19-28(2,27(30)31)34-24-11-7-4-8-12-24/h3-16H,17-19H2,1-2H3,(H,30,31)/t28-/m1/s1", "smiles": "Cc1oc(nc1CCOc2ccc(C[C@@](C)(Oc3ccccc3)C(=O)O)cc2)c4ccccc4"}, {"compound_id": 3445346, "pref_name": "2-BUTYL-5-CHLORO-3-(2-OXO-2-PHENYL-ETHYL)-3H-IMIDAZOLE-4-CARBALDEHYDE", "inchikey": "SIZFDNISMRDDIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN2O2/c1-2-3-9-15-18-16(17)13(11-20)19(15)10-14(21)12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3", "smiles": "CCCCc1nc(Cl)c(C=O)n1CC(=O)c2ccccc2"}, {"compound_id": 3429218, "pref_name": "4-(1-FLUORO-NAPHTHALEN-2-YLMETHYL)-5-PIPERIDIN-4-YL-ISOXAZOL-3-OL ", "inchikey": "HCQSUEXPRMCNOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19FN2O2/c20-17-14(6-5-12-3-1-2-4-15(12)17)11-16-18(24-22-19(16)23)13-7-9-21-10-8-13/h1-6,13,21H,7-11H2,(H,22,23)", "smiles": "Oc1noc(C2CCNCC2)c1Cc3ccc4ccccc4c3F"}, {"compound_id": 3257230, "pref_name": "ESTRIOL-3-METHYLETHER", "inchikey": "UHQGCIIQUZBJAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3", "smiles": "COc1ccc2C3CCC4(C)C(O)C(O)CC4C3CCc2c1"}, {"compound_id": 3456267, "pref_name": "O,O-DIETHYL O-5-ISOPROPYL-2-METHYLPHENYL PHOSPHOROTHIOATE", "inchikey": "GXBMTAXPHLJMQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23O3PS/c1-6-15-18(19,16-7-2)17-14-10-13(11(3)4)9-8-12(14)5/h8-11H,6-7H2,1-5H3", "smiles": "CCOP(=S)(OCC)Oc1cc(ccc1C)C(C)C"}, {"compound_id": 3426692, "pref_name": "HEXANOATE", "inchikey": "FUZZWVXGSFPDMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)", "smiles": "CCCCCC(=O)O"}, {"compound_id": 3206481, "pref_name": "(3Z)-3-HEXENYL ACETATE", "inchikey": "NPFVOOAXDOBMCE-PLNGDYQASA-N", "inchi": "InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-", "smiles": "CCC=C/CCOC(C)=O"}, {"compound_id": 3440877, "pref_name": "N-(2,6-DIFLUOROPHENYL)-5-METHYL-7-(TRIFLUOROMETHYL)-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "CBYZEHMTOIDXKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F5N5O2S/c1-6-19-9(13(16,17)18)5-10-20-12(21-23(6)10)26(24,25)22-11-7(14)3-2-4-8(11)15/h2-5,22H,1H3", "smiles": "Cc1nc(cc2nc(nn12)S(=O)(=O)Nc3c(F)cccc3F)C(F)(F)F"}, {"compound_id": 3429797, "pref_name": "3,3'-(PHENYLMETHYLENE)BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "GGWIGGMSOWGWLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16O6/c26-22-15-10-4-6-12-17(15)30-24(28)20(22)19(14-8-2-1-3-9-14)21-23(27)16-11-5-7-13-18(16)31-25(21)29/h1-13,19,26-27H", "smiles": "OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4ccccc4)C(=O)Oc5ccccc15"}, {"compound_id": 3232302, "pref_name": "2-CHLORO-3-METHYLTHIOPHENE", "inchikey": "KQFADYXPELMVHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClS/c1-4-2-3-7-5(4)6/h2-3H,1H3", "smiles": "Cc1c(Cl)scc1"}, {"compound_id": 3206938, "pref_name": "OXIFENTOREX", "inchikey": "LXPCOISGJFXEJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3", "smiles": "CC(Cc1ccccc1)[N+](C)([O-])Cc2ccccc2"}, {"compound_id": 3200919, "pref_name": "(2E,6Z)-DODECA-2,6-DIENYL ACETATE", "inchikey": "UHTJWXRTCBZWQH-OFALOCIGSA-N", "inchi": "InChI=1/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h7-8,11-12H,3-6,9-10,13H2,1-2H3", "smiles": "O=C(OCC=CCCC=CCCCCC)C"}, {"compound_id": 3242912, "pref_name": "POTASSIUM 2-(1-ETHOXY)ETHOXYPROPANOATE", "inchikey": "QMBSJPZHUJCMJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O4/c1-3-10-4-5-11-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)", "smiles": "[K+].CCOCCOC(C)C([O-])=O"}, {"compound_id": 3220761, "pref_name": "BENZOIC ACID, 2,3,4,5-TETRACHLORO-6-[(2-METHYL-1H-IMIDAZOL-1-YL)CARBONYL]-", "inchikey": "WHFCBWCUSWCPQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4N2O3/c1-4-17-2-3-18(4)11(19)5-6(12(20)21)8(14)10(16)9(15)7(5)13/h2-3H,1H3,(H,20,21)", "smiles": "Cc1nccn1C(=O)c1c(C(=O)O)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3213665, "pref_name": "3-(2-THIENYL)ACRYLALDEHYDE", "inchikey": "IEAUKTACQUVNLS-HNQUOIGGSA-N", "inchi": "InChI=1/C7H6OS/c8-5-1-3-7-4-2-6-9-7/h1-6H", "smiles": "O=CC=CC=1SC=CC1"}, {"compound_id": 3448348, "pref_name": "2-MESITYL-7-METHYLTETRAHYDROPYRAZOLO[1,2-A][1,2]DIAZEPINE-1,3(2H,5H)-DIONE", "inchikey": "DGLWXSQKMMVVEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O2/c1-11-5-7-19-17(21)16(18(22)20(19)8-6-11)15-13(3)9-12(2)10-14(15)4/h9-11,16H,5-8H2,1-4H3", "smiles": "CC1CCN2N(CC1)C(=O)C(C2=O)c3c(C)cc(C)cc3C"}, {"compound_id": 3259194, "pref_name": "ETHANE, 1-(CHLOROMETHOXY)-2-METHOXY-", "inchikey": "BIAAQBNMRITRDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9ClO2/c1-6-2-3-7-4-5/h2-4H2,1H3", "smiles": "COCCOCCl"}, {"compound_id": 3436328, "pref_name": "ETHYL 6-METHYL-4-(2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL)-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "LKRVVEWHHGULIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5O3S/c1-4-26-16(24)14-11(2)20-17(25)21-15(14)13-10-19-18(27-3)23(13)22-12-8-6-5-7-9-12/h5-10,15,22H,4H2,1-3H3,(H2,20,21,25)", "smiles": "CCOC(=O)C1=C(C)NC(=O)NC1c2cnc(SC)n2Nc3ccccc3"}, {"compound_id": 3260360, "pref_name": "3-HYDROXY-7-[[(O-TOLYL)AMINO]SULPHONYL]-N-(O-TOLYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "FUPMXJQQCIJMHC-UHFFFAOYSA-N", "inchi": "InChI=1/C25H22N2O4S/c1-16-7-3-5-9-22(16)26-25(29)21-14-19-13-20(12-11-18(19)15-24(21)28)32(30,31)27-23-10-6-4-8-17(23)2/h3-15,27-28H,1-2H3,(H,26,29)", "smiles": "O=C(NC=1C=CC=CC1C)C2=CC3=CC(=CC=C3C=C2O)S(=O)(=O)NC=4C=CC=CC4C"}, {"compound_id": 3459947, "pref_name": "4-AMINO-N-((3-(4-CHLOROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "GOMQTXJICVEQIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClN4O3S/c22-14-5-9-16(10-6-14)26-20(25-19-4-2-1-3-18(19)21(26)27)13-24-30(28,29)17-11-7-15(23)8-12-17/h1-12,24H,13,23H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccc(Cl)cc4"}, {"compound_id": 3261161, "pref_name": "6,10-DIMETHYLUNDECEN-2-ONE", "inchikey": "LGVYUZVANMHKHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,12H,5-6,8-10H2,1-4H3", "smiles": "CC(CCCC(C)=O)CCC=C(C)C"}, {"compound_id": 3247476, "pref_name": "2,3-DICHLORO-ALPHA-OXOBENZENEACETALDEHYDE ALDOXIME", "inchikey": "GBXUIRJSFLHCIS-NYYWCZLTSA-N", "inchi": "InChI=1S/C8H5Cl2NO2/c9-6-3-1-2-5(8(6)10)7(12)4-11-13/h1-4,13H/b11-4+", "smiles": "ON=CC(=O)C1=C(Cl)C(Cl)=CC=C1"}, {"compound_id": 3200072, "pref_name": "4,4'-(1,2-DIETHYLETHYLENE)BIS(ANISOLE)", "inchikey": "VKVVHAKNGMXJDU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H26O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14,19-20H,5-6H2,1-4H3", "smiles": "O(C1=CC=C(C=C1)C(CC)C(C2=CC=C(OC)C=C2)CC)C"}, {"compound_id": 3459106, "pref_name": "2,3-BIS(4-HYDROXYPHENYLTHIO)NAPHTHALENE-1,4-DIONE", "inchikey": "LRYQVMVABAWOOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14O4S2/c23-13-5-9-15(10-6-13)27-21-19(25)17-3-1-2-4-18(17)20(26)22(21)28-16-11-7-14(24)8-12-16/h1-12,23-24H", "smiles": "Oc1ccc(SC2=C(Sc3ccc(O)cc3)C(=O)c4ccccc4C2=O)cc1"}, {"compound_id": 2124147, "pref_name": "HALOBETASOL PROPIONATE", "inchikey": "BDSYKGHYMJNPAB-LICBFIPMSA-N", "inchi": "InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1", "smiles": "CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"}, {"compound_id": 3195369, "pref_name": "BENZENEPROPANOL, .ALPHA.-ETHYL-.ALPHA.-METHYL-", "inchikey": "AEJRTNBCFUOSEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3", "smiles": "CCC(C)(O)CCc1ccccc1"}, {"compound_id": 3458531, "pref_name": "1-(2-HYDROXYETHOXY)-6-(PHENYLTHIO)-5-STYRYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "XKTQNMWMPSIZTO-VAWYXSNFSA-N", "inchi": "InChI=1S/C20H18N2O4S/c23-13-14-26-22-19(27-16-9-5-2-6-10-16)17(18(24)21-20(22)25)12-11-15-7-3-1-4-8-15/h1-12,23H,13-14H2,(H,21,24,25)/b12-11+", "smiles": "OCCON1C(=O)NC(=O)C(=C1Sc2ccccc2)\\C=C\\c3ccccc3"}, {"compound_id": 3458846, "pref_name": "4-((2-(4-METHOXY-3-NITROPHENYL)-1H-BENZO[D]IMIDAZOL-1-YL)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "PYCGTQWDBRRREK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19N5O6/c1-33-17-10-8-16(9-11-17)28-21(24(30)35-26-28)14-27-19-6-4-3-5-18(19)25-23(27)15-7-12-22(34-2)20(13-15)29(31)32/h3-13H,14H2,1-2H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5ccc(OC)c(c5)[N+](=O)[O-]"}, {"compound_id": 3246590, "pref_name": "2-(ACETYLOXY)-5-IODOBENZOIC ACID", "inchikey": "WZHXVERXLFPQCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7IO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)", "smiles": "CC(=O)Oc1c(cc(I)cc1)C(=O)O"}, {"compound_id": 3198174, "pref_name": "4-PIPERIDINEPROPANOL", "inchikey": "DBIMLJDSPUCGGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c10-7-1-2-8-3-5-9-6-4-8/h8-10H,1-7H2", "smiles": "OCCCC1CCNCC1"}, {"compound_id": 3233511, "pref_name": "ETHYL 2-BROMOHEXANOATE", "inchikey": "KOUAQOCYMAENKN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15BrO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3", "smiles": "O=C(OCC)C(Br)CCCC"}, {"compound_id": 3197101, "pref_name": "PROPANOIC ACID, 1-METHYLETHYL ESTER", "inchikey": "IJMWOMHMDSDKGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3", "smiles": "CCC(=O)OC(C)C"}, {"compound_id": 3444656, "pref_name": "N-(3,7,11-TRIMETHYLDODECYL)-N'-(2-ADAMANTYL)ETHANE-1,2-DIAMINE HYDROCHLORIDE", "inchikey": "UJTDRVKWOZMTDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H52N2.ClH/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-28-13-14-29-27-25-16-23-15-24(18-25)19-26(27)17-23;/h20-29H,5-19H2,1-4H3;1H", "smiles": "Cl.CC(C)CCCC(C)CCCC(C)CCNCCNC1C2CC3CC(CC1C3)C2"}, {"compound_id": 3249430, "pref_name": "EXO-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL VALERATE", "inchikey": "ILUAVCBOWYHFAI-SLEUVZQESA-N", "inchi": "InChI=1/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3", "smiles": "O=C(OC1CC2CCC1(C)C2(C)C)CCCC"}, {"compound_id": 3212490, "pref_name": "ZEPASTINE", "inchikey": "DWCWLRAGCYGTNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O3S/c1-23-15-11-12-16(23)14-17(13-15)27-22-18-7-3-5-9-20(18)24(2)28(25,26)21-10-6-4-8-19(21)22/h3-10,15-17,22H,11-14H2,1-2H3", "smiles": "CN1C2CCC1CC(C2)OC3c4ccccc4N(C)[S](=O)(=O)c5ccccc35"}, {"compound_id": 3455175, "pref_name": "2,2-DICHLORO-3,3-DIMETHYLCYCLOPROPANECARBOXYLIC ACID", "inchikey": "YUBCVMNXGPVXID-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8Cl2O2/c1-5(2)3(4(9)10)6(5,7)8/h3H,1-2H3,(H,9,10)", "smiles": "CC1(C)C(C(=O)O)C1(Cl)Cl"}, {"compound_id": 3204014, "pref_name": "3-SEC-BUTYL-1,2,3-OXADIAZOLIDIN-5-ONE", "inchikey": "JJQQBAOLCFGQJG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12N2O2/c1-3-5(2)8-4-6(9)10-7-8/h5,7H,3-4H2,1-2H3", "smiles": "O=C1ONN(C1)C(C)CC"}, {"compound_id": 3454905, "pref_name": "3-BUTYL-4-PROPYL-2,6,7-TRIOXA-1-PHOSPHA-BICYCLO[2.2.2]OCTANE1-SULFIDE", "inchikey": "GTTGBVHQCMMEIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21O3PS/c1-3-5-6-10-11(7-4-2)8-12-15(16,14-10)13-9-11/h10H,3-9H2,1-2H3", "smiles": "CCCCC1OP2(=S)OCC1(CCC)CO2"}, {"compound_id": 3255767, "pref_name": "2-BUTENOIC ACID, 3-METHYL-, 3-METHYLBUTYL ESTER", "inchikey": "DBGLRAHCYJTYEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)CCOC(=O)C=C(C)C"}, {"compound_id": 3229297, "pref_name": "LAURYLETHANOLAMIDE", "inchikey": "QZXSMBBFBXPQHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17)", "smiles": "CCCCCCCCCCCC(=O)NCCO"}, {"compound_id": 3262144, "pref_name": "1-PHENETHYLPIPERAZINE", "inchikey": "LKUAPSRIYZLAAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2/c1-2-4-12(5-3-1)6-9-14-10-7-13-8-11-14/h1-5,13H,6-11H2", "smiles": "C(Cc1ccccc1)N1CCNCC1"}, {"compound_id": 3227420, "pref_name": "1-BROMOUNDECANE", "inchikey": "IKPSIIAXIDAQLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23Br/c1-2-3-4-5-6-7-8-9-10-11-12/h2-11H2,1H3", "smiles": "CCCCCCCCCCCBr"}, {"compound_id": 3245473, "pref_name": "TRIETHYLAMMONIUM (3-ACETAMIDOPHENYL)DITHIOCARBAMATE", "inchikey": "UOCUCTZLFULNNO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10N2OS2.C6H15N/c1-6(12)10-7-3-2-4-8(5-7)11-9(13)14;1-4-7(5-2)6-3/h2-5H,1H3,(H,10,12)(H2,11,13,14);4-6H2,1-3H3", "smiles": "O=C(NC=1C=CC=C(C1)NC(=S)[S-])C.CC[NH+](CC)CC"}, {"compound_id": 3220071, "pref_name": "1-BUTENE, 4-CHLORO-", "inchikey": "WKEVRZCQFQDCIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2", "smiles": "ClCCC=C"}, {"compound_id": 3212675, "pref_name": "(5BETA,7ALPHA,9ALPHA,10ALPHA,13ALPHA)-4,7,9,10,13-PENTAKIS(ACETYLOXY)-1-HYDROXY-5,20-EPOXYTAX-11-EN-2-YL BENZOATE", "inchikey": "UJFKTEIDORFVQS-XYEQATCPSA-N", "inchi": "InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26+,27+,29-,30-,31-,32-,35+,36-,37+/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O"}, {"compound_id": 3456624, "pref_name": "4-METHYL-1-(2-(1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)PROPAN-2-YL)-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "NUXFGYRUDWZHFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O/c1-15-14-25(20(26)19(15)16-10-6-5-7-11-16)22(2,3)21-23-17-12-8-9-13-18(17)24(21)4/h5-13H,14H2,1-4H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3n2C)c4ccccc4"}, {"compound_id": 3214083, "pref_name": "ALPHA-KETO-DELTA-GUANIDINOVALERIC ACID", "inchikey": "ARBHXJXXVVHMET-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)", "smiles": "NC(=N)NCCCC(=O)C(O)=O"}, {"compound_id": 3196328, "pref_name": "2',7'-DIBROMO-3',6'-DIHYDROXYSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "YNBZQSXWRWAXMV-UHFFFAOYSA-N", "inchi": "InChI=1/C20H10Br2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H", "smiles": "O=C1OC2(C=3C=CC=CC13)C4=CC(Br)=C(O)C=C4OC5=CC(O)=C(Br)C=C52"}, {"compound_id": 2125685, "pref_name": "ACLARUBICIN", "inchikey": "USZYSDMBJDPRIF-SVEJIMAYSA-N", "inchi": "InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1", "smiles": "CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC"}, {"compound_id": 3451376, "pref_name": "4-O-MYRICITOYL-ALPHA-TETRALONE", "inchikey": "UPAGMLGXJUDQSD-QHCPKHFHSA-N", "inchi": "InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(26)27-23-19-18-22(25)20-15-13-14-16-21(20)23/h13-16,23H,2-12,17-19H2,1H3/t23-/m0/s1", "smiles": "CCCCCCCCCCCCCC(=O)O[C@H]1CCC(=O)c2ccccc12"}, {"compound_id": 2323960, "pref_name": "NEVIRAPINE", "inchikey": "NQDJXKOVJZTUJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)", "smiles": "Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1"}, {"compound_id": 3427938, "pref_name": "N-HYDROXY-3-(4-(4-METHYLPHENYLSULFONAMIDO)PHENYL)ACRYLAMIDE ", "inchikey": "PAOPWNUFHBHBRD-IZZDOVSWSA-N", "inchi": "InChI=1S/C16H16N2O4S/c1-12-2-9-15(10-3-12)23(21,22)18-14-7-4-13(5-8-14)6-11-16(19)17-20/h2-11,18,20H,1H3,(H,17,19)/b11-6+", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(\\C=C\\C(=O)NO)cc2"}, {"compound_id": 3237909, "pref_name": "2-[[4-[[4-[BIS(2-HYDROXYETHYL)AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]-P-CRESOL", "inchikey": "XIUWOZNEOQZJBS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22ClN7O3/c1-13-2-7-17(31)16(12-13)27-26-15-5-3-14(4-6-15)22-19-23-18(21)24-20(25-19)28(8-10-29)9-11-30/h2-7,12,29-31H,8-11H2,1H3,(H,22,23,24,25)", "smiles": "ClC=1N=C(N=C(N1)N(CCO)CCO)NC2=CC=C(N=NC3=CC(=CC=C3O)C)C=C2"}, {"compound_id": 3231703, "pref_name": "2,2',2''-[(BUTYLSTANNYLIDYNE)TRIS(THIO)]TRIETHANOL", "inchikey": "UZMMIZJMWXQBIK-UHFFFAOYSA-K", "inchi": "InChI=1/C4H9.3C2H6OS.Sn/c1-3-4-2;3*3-1-2-4;/h1,3-4H2,2H3;3*3-4H,1-2H2;/q;;;;+3/p-3/rC10H24O3S3Sn/c1-2-3-10-17(14-7-4-11,15-8-5-12)16-9-6-13/h11-13H,2-10H2,1H3", "smiles": "OCCS[Sn](SCCO)(SCCO)CCCC"}, {"compound_id": 3231524, "pref_name": "SODIUM (R)-1-METHYLNONYL SULPHATE", "inchikey": "UOCBNOYTNWINFD-HNCPQSOCSA-M", "inchi": "InChI=1/C10H22O4S.Na/c1-3-4-5-6-7-8-9-10(2)14-15(11,12)13;/h10H,3-9H2,1-2H3,(H,11,12,13);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OC(C)CCCCCCCC"}, {"compound_id": 3248610, "pref_name": "AZIRIDINE, 1-ACETYL-", "inchikey": "OTIXUSNHAKOJBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO/c1-4(6)5-2-3-5/h2-3H2,1H3", "smiles": "CC(=O)N1CC1"}, {"compound_id": 3233869, "pref_name": "3-AMINO-4-METHOXYPHENYLSULPHONYL FLUORIDE", "inchikey": "SESLQGPHIQXYGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8FNO3S/c1-12-7-3-2-5(4-6(7)9)13(8,10)11/h2-4H,9H2,1H3", "smiles": "COc1c(N)cc(cc1)S(=O)(=O)F"}, {"compound_id": 3210617, "pref_name": "5,7-DICHLORO-2-(5-CHLORO-1,3-DIHYDRO-3-OXO-2H-INDOL-2-YLIDENE)-1,2-DIHYDRO-3H-INDOL-3-ONE", "inchikey": "AGLUIPTUDICXMS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H7Cl3N2O2/c17-6-1-2-11-8(3-6)15(22)13(20-11)14-16(23)9-4-7(18)5-10(19)12(9)21-14/h1-5,20-21H", "smiles": "O=C1C2=CC(Cl)=CC=C2NC1=C3NC=4C(Cl)=CC(Cl)=CC4C3=O"}, {"compound_id": 3432544, "pref_name": "BIFENAZATE", "inchikey": "VHLKTXFWDRXILV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)", "smiles": "COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2"}, {"compound_id": 3450053, "pref_name": "(E,Z)-1,1,1-TRIFLUORO-4,15-EICOSADIEN-2-ONE", "inchikey": "UCIDMQKKABIWDU-RAPDCGKPSA-N", "inchi": "InChI=1S/C20H33F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20(21,22)23/h5-6,16-17H,2-4,7-15,18H2,1H3/b6-5-,17-16+", "smiles": "CCCC\\C=C/CCCCCCCCC\\C=C\\CC(=O)C(F)(F)F"}, {"compound_id": 3460555, "pref_name": "3-HYDROXY-4-METHYL-N-(3,4,5-TRIMETHOXYBENZYL)BENZENAMINIUM CHLORIDE", "inchikey": "XKKUDVARFCIYRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4.ClH/c1-11-5-6-13(9-14(11)19)18-10-12-7-15(20-2)17(22-4)16(8-12)21-3;/h5-9,18-19H,10H2,1-4H3;1H", "smiles": "Cl.COc1cc(CNc2ccc(C)c(O)c2)cc(OC)c1OC"}, {"compound_id": 3453046, "pref_name": "3-ISONICOTINOYL-1-METHYL-3,4-DIHYDRO-1HBENZO[E][1,2,4]TRIAZEPIN-5(2H)-ONE", "inchikey": "VQJVFPFFXGTAPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2/c1-18-10-19(15(21)11-6-8-16-9-7-11)17-14(20)12-4-2-3-5-13(12)18/h2-9H,10H2,1H3,(H,17,20)", "smiles": "CN1CN(NC(=O)c2ccccc12)C(=O)c3ccncc3"}, {"compound_id": 3244367, "pref_name": "3-HEXENE, 1-(1-METHOXYPROPOXY)-, (3Z)-", "inchikey": "LDUYDLGCMTVIIO-SREVYHEPSA-N", "inchi": "InChI=1/C10H20O2/c1-4-6-7-8-9-12-10(5-2)11-3/h6-7,10H,4-5,8-9H2,1-3H3", "smiles": "CCC=C/CCOC(CC)OC"}, {"compound_id": 3232983, "pref_name": "3,4-DIMETHYLPENT-2-ENE", "inchikey": "PPBWEVVDSRKEIK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14/c1-5-7(4)6(2)3/h5-6H,1-4H3", "smiles": "C(=C(C)C(C)C)C"}, {"compound_id": 3223901, "pref_name": "(S)-5-[[1-BENZYL-2-[(4-NITROPHENYL)AMINO]-2-OXOETHYL]AMINO]-5-OXOVALERIC ACID", "inchikey": "LFZGBNATHRHOKZ-KRWDZBQOSA-N", "inchi": "InChI=1/C20H21N3O6/c24-18(7-4-8-19(25)26)22-17(13-14-5-2-1-3-6-14)20(27)21-15-9-11-16(12-10-15)23(28)29/h1-3,5-6,9-12,17H,4,7-8,13H2,(H,21,27)(H,22,24)(H,25,26)", "smiles": "O=C(O)CCCC(=O)NC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])CC=2C=CC=CC2"}, {"compound_id": 3235396, "pref_name": "4-ACETOXY-3,5-DIMETHOXYBENZOYL CHLORIDE", "inchikey": "GUYBWIMXUDUWPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClO5/c1-6(13)17-10-8(15-2)4-7(11(12)14)5-9(10)16-3/h4-5H,1-3H3", "smiles": "COc1cc(cc(OC)c1OC(=O)C)C(=O)Cl"}, {"compound_id": 3228016, "pref_name": "(2S,3S,4S,5R)-6-[1-[(2,4-DICHLOROPHENYL)METHYL]INDAZOLE-3-CARBONYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "NGXCZUKKEQMKRC-KHYATNAISA-N", "inchi": 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{"compound_id": 3456352, "pref_name": "4-METHYL-3-PHENYL-1-(2-(5-(TRIFLUOROMETHYL)BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-1H-PYRROL-2(5H)-ONE", "inchikey": "OPLNLGVEOUDKIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19F3N2OS/c1-13-12-27(19(28)18(13)14-7-5-4-6-8-14)21(2,3)20-26-16-11-15(22(23,24)25)9-10-17(16)29-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3cc(ccc3s2)C(F)(F)F)c4ccccc4"}, {"compound_id": 3202935, "pref_name": "4-CHLORO-6-IODO-3-NITROTOLUENE", "inchikey": "QKCJKTFOGQXDPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClINO2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,1H3", "smiles": "Cc1cc(c(Cl)cc1I)[N+](=O)[O-]"}, {"compound_id": 3255796, "pref_name": "[(ISOPROPYLIDENE)BIS(P-PHENYLENEOXY)]DIETHYLENE BIS(A-METHYLAZIRIDINE-1-ACETATE)", "inchikey": "YOMQHZDPKXPRAV-UHFFFAOYSA-L", "inchi": "InChI=1/C19H20O2.2C5H9NO2/c1-5-20-17-11-7-15(8-12-17)19(3,4)16-9-13-18(14-10-16)21-6-2;2*1-4(5(7)8)6-2-3-6/h5-14H,1-2H2,3-4H3;2*4H,2-3H2,1H3,(H,7,8)/p-2", "smiles": 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"InChI=1/C10H12N2OS/c1-3-13-7-4-5-8-9(6-7)14-10(11-2)12-8/h4-6H,3H2,1-2H3,(H,11,12)", "smiles": "N1=C(SC=2C=C(OCC)C=CC12)NC"}, {"compound_id": 3456463, "pref_name": "6,7-O,O-DEMETHYLENE-6,7-O,O-DIMETHYLPODOPHYLLOTOXIN", "inchikey": "JQNGRAVMNACCCG-MGNXDGSBSA-N", "inchi": "InChI=1S/C23H26O8/c1-26-15-8-12-13(9-16(15)27-2)21(24)14-10-31-23(25)20(14)19(12)11-6-17(28-3)22(30-5)18(7-11)29-4/h6-9,14,19-21,24H,10H2,1-5H3/t14-,19+,20-,21-/m0/s1", "smiles": "COc1cc2[C@H](O)[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c2cc1OC"}, {"compound_id": 3219366, "pref_name": "FORMAMIDE, N-(1,1,3,3-TETRAMETHYLBUTYL)-", "inchikey": "NBXAPOVFSGOATB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO/c1-8(2,3)6-9(4,5)10-7-11/h7H,6H2,1-5H3,(H,10,11)", "smiles": "CC(C)(C)CC(C)(C)NC=O"}, {"compound_id": 2318915, "pref_name": "FLUTEMETAMOL", "inchikey": "VVECGOCJFKTUAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3", "smiles": 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"(E)-2-(1-HYDROXY-2-((1S,2R,4AR,8AR)-1,2,4A-TRIMETHYL-5-METHYLENEDECAHYDRONAPHTHALEN-1-YL)ETHYL)BUT-2-ENE-1,4-DIYL DIACETATE", "inchikey": "KNUQLEMGQJTBTH-XIMXKSKYSA-N", "inchi": "InChI=1S/C24H38O5/c1-16-8-7-9-22-23(16,5)12-10-17(2)24(22,6)14-21(27)20(15-29-19(4)26)11-13-28-18(3)25/h11,17,21-22,27H,1,7-10,12-15H2,2-6H3/b20-11+/t17-,21?,22+,23+,24+/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)[C@H](CCCC2=C)[C@@]1(C)CC(O)\\C(=C\\COC(=O)C)\\COC(=O)C"}, {"compound_id": 3429930, "pref_name": "SORBIC ACID", "inchikey": "WSWCOQWTEOXDQX-MQQKCMAXSA-N", "inchi": "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+", "smiles": "C\\C=C\\C=C\\C(=O)O"}, {"compound_id": 3214194, "pref_name": "3,3-DIMETHYL-4-PHENYLBUTAN-2-ONE", "inchikey": "UBNAVIPKORDBNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-10(13)12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3", "smiles": "CC(=O)C(C)(C)Cc1ccccc1"}, {"compound_id": 3460200, "pref_name": "3-(4-METHYLPHENYL)-4-PHENYLISOTHIOCHROMENO[3,4-E][1,2]OXAZINE", "inchikey": "GCPJOLCCEKQCEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17NOS/c1-16-11-13-18(14-12-16)22-21(17-7-3-2-4-8-17)24-23(26-25-22)20-10-6-5-9-19(20)15-27-24/h2-15H,1H3", "smiles": "Cc1ccc(cc1)C2=NOC3=C4C=CC=CC4=CSC3=C2c5ccccc5"}, {"compound_id": 3240228, "pref_name": "IMIDAZOLE", "inchikey": "RAXXELZNTBOGNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)", "smiles": "c1c[nH]cn1"}, {"compound_id": 3239974, "pref_name": "HEXAGLYCOL ETHER SULFATE", "inchikey": "QJIJGAHDHRUUCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O12S/c17-1-2-21-3-4-22-5-6-23-7-8-24-9-10-25-11-12-26-13-14-27-15-16-28-29(18,19)20/h17H,1-16H2,(H,18,19,20)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3217667, "pref_name": "9-HEPTADECANONE", "inchikey": "WTJKUFMLQFLJOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCC(=O)CCCCCCCC"}, {"compound_id": 3223509, "pref_name": "4-(2,4,4-TRIMETHYLPENTYLCARBONYLOXY)BENZENESULFONIC ACID", "inchikey": "YIMYUGFRPUNGOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O5S/c1-11(10-15(2,3)4)9-14(16)20-12-5-7-13(8-6-12)21(17,18)19/h5-8,11H,9-10H2,1-4H3,(H,17,18,19)", "smiles": "CC(CC(=O)Oc1ccc(cc1)S(O)(=O)=O)CC(C)(C)C"}, {"compound_id": 3215306, "pref_name": "ETHYL 3-PHENYLGLYCIDATE", "inchikey": "GOMAKLPNAAZVCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3", "smiles": "CCOC(=O)C1OC1c2ccccc2"}, {"compound_id": 3449553, "pref_name": "2,2-DICHLORO-N-(1-(4-CHLOROPHENYL)ETHYL)-1-ISOPROPYLCYCLOPROPANECARBOXAMIDE", "inchikey": "YTYCXVWQVDXSKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Cl3NO/c1-9(2)14(8-15(14,17)18)13(20)19-10(3)11-4-6-12(16)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,19,20)", "smiles": "CC(C)C1(CC1(Cl)Cl)C(=O)NC(C)c2ccc(Cl)cc2"}, {"compound_id": 3257921, "pref_name": "4-CHLORO-N-(1,1-DIETHYLDOCOSYL)-1-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "ARFVNQPBJMMWIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H60ClNO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29-37(5-2,6-3)39-36(41)33-30-34(38)31-27-24-25-28-32(31)35(33)40/h24-25,27-28,30,40H,4-23,26,29H2,1-3H3,(H,39,41)", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(CC)(CC)NC(=O)c1c(O)c2c(cccc2)c(Cl)c1"}, {"compound_id": 3210095, "pref_name": "3-METHOXYTOLUENE", "inchikey": "OSIGJGFTADMDOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3", "smiles": "COc1cccc(C)c1"}, {"compound_id": 3238814, "pref_name": "METHYL 5-HEXYL-7-(S-METHYLSULPHONIMIDOYL)-9-OXO-9H-XANTHENE-2-CARBOXYLATE", "inchikey": "RHCXNGOZHHVIAA-UHFFFAOYSA-N", "inchi": "InChI=1/C22H25NO5S/c1-4-5-6-7-8-14-11-16(29(3,23)26)13-18-20(24)17-12-15(22(25)27-2)9-10-19(17)28-21(14)18/h9-13,23H,4-8H2,1-3H3", "smiles": "O=C(OC)C1=CC=C2OC3=C(C=C(C=C3CCCCCC)S(=O)(=N)C)C(=O)C2=C1"}, {"compound_id": 3237899, "pref_name": "DIDODECYL PEROXIDE", "inchikey": "LGJCFVYMIJLQJO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H50O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3", "smiles": "O(OCCCCCCCCCCCC)CCCCCCCCCCCC"}, {"compound_id": 3435481, "pref_name": "3-METHOXY-2-(3-METHYL-4-OXOPENT-1-EN-2-YL)-5-OXO-2,5-DIHYDROFURAN-2-YL ACETATE", "inchikey": "MNZYWYKDSAVJSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O6/c1-7(9(3)14)8(2)13(18-10(4)15)11(17-5)6-12(16)19-13/h6-7H,2H2,1,3-5H3", "smiles": "COC1=CC(=O)OC1(OC(=O)C)C(=C)C(C)C(=O)C"}, {"compound_id": 3453623, "pref_name": "REL-CIS-2-(4-CHLOROBENZYL)-TRANS-5-ISOPROPYL-L-(1H-1,2,4-TRIAZOL-L-YLMETHYL)CYCLOPENTANOL ", "inchikey": "QTYCMDBMOLSEAM-NXHRZFHOSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3/t15-,17-,18+/m1/s1", "smiles": "CC(C)[C@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3443561, "pref_name": "2-[4-(L(-)-TRANS-3,4-DIHYDRO-2,2-DIMETHYL-3-PHENYL-7-METHOXYBEZOPYRAN-4-YL)-PHENOXY]PROPIONIC ACID ", "inchikey": "AAODLIJXTSCUSH-PATXKOFFSA-N", "inchi": "InChI=1S/C27H28O5/c1-17(26(28)29)31-20-12-10-18(11-13-20)24-22-15-14-21(30-4)16-23(22)32-27(2,3)25(24)19-8-6-5-7-9-19/h5-17,24-25H,1-4H3,(H,28,29)/t17?,24-,25+/m1/s1", "smiles": "COc1ccc2[C@H]([C@H](c3ccccc3)C(C)(C)Oc2c1)c4ccc(OC(C)C(=O)O)cc4"}, {"compound_id": 3427293, "pref_name": "(S)-3-(AZETIDIN-2-YLMETHOXY)PYRIDINE ", "inchikey": "XKFMBGWHHBCWCD-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1", "smiles": "C(Oc1cccnc1)[C@@H]2CCN2"}, {"compound_id": 3220272, "pref_name": "7-H-PERFLUOROHEPTANOIC ACID", "inchikey": "JZHDEEOTEUVLHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2F12O2/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1H,(H,20,21)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3456982, "pref_name": "(9Z,12Z)-N-ISOPENTYLOCTADECA-9,12-DIENAMIDE", "inchikey": "UBDYIDHYYIWNDR-MURFETPASA-N", "inchi": "InChI=1S/C23H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-21-20-22(2)3/h8-9,11-12,22H,4-7,10,13-21H2,1-3H3,(H,24,25)/b9-8-,12-11-", "smiles": "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)NCCC(C)C"}, {"compound_id": 3426930, "pref_name": "3-PHENYL-1-THIOPHEN-2-YL-PROPENONE ", "inchikey": "DDNPADUKGZMCHV-CMDGGOBGSA-N", "inchi": "InChI=1S/C13H10OS/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-10H/b9-8+", "smiles": "O=C(\\C=C\\c1ccccc1)c2cccs2"}, {"compound_id": 3432069, "pref_name": "ETHYL 2-AMINO-5-OXO-4-PHENYL-5,6-DIHYDRO-4H-PYRANO[3,2-C]QUINOLINE-3-CARBOXYLATE ", "inchikey": "WIQAAFXWVGRNLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N2O4/c1-2-26-21(25)17-15(12-8-4-3-5-9-12)16-18(27-19(17)22)13-10-6-7-11-14(13)23-20(16)24/h3-11,15H,2,22H2,1H3,(H,23,24)", "smiles": "CCOC(=O)C1=C(N)Oc2c(C1c3ccccc3)c(O)nc4ccccc24"}, {"compound_id": 3256791, "pref_name": "ETHYL CARFLUZEPATE", "inchikey": "PUJLIQLPZOZCOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28)", "smiles": "CCOC(=O)C1N=C(c2ccccc2F)c3cc(Cl)ccc3N(C(=O)NC)C1=O"}, {"compound_id": 3442555, "pref_name": "3-(2,4-DIMETHOXY-PHENYL)-5-(4-METHOXY-PHENYL)-4,5-DIHYDRO-ISOXAZOLE", "inchikey": "COPFXRSZAMNVNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO4/c1-20-13-6-4-12(5-7-13)17-11-16(19-23-17)15-9-8-14(21-2)10-18(15)22-3/h4-10,17H,11H2,1-3H3", "smiles": "COc1ccc(cc1)C2CC(=NO2)c3ccc(OC)cc3OC"}, {"compound_id": 3231473, "pref_name": "DIAZOXON", "inchikey": "VBLJFQYCTRKKKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3", "smiles": "O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O"}, {"compound_id": 3454582, "pref_name": "3-(2-ETHOXYBENZYL)-5-METHOXY-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "GDDSQKOBPGFWOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O4/c1-3-17-10-7-5-4-6-9(10)8-14-12(15)18-11(13-14)16-2/h4-7H,3,8H2,1-2H3", "smiles": "CCOc1ccccc1CN2N=C(OC)OC2=O"}, {"compound_id": 2124231, "pref_name": "HYDROXYZINE PAMOATE", "inchikey": "ASDOKGIIKXGMNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O6.C21H27ClN2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-9,21,25H,10-17H2", "smiles": "O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1"}, {"compound_id": 3234815, "pref_name": "15-KETO-13,14-DIHYDROPROSTAGLANDIN F2ALPHA", "inchikey": "VKTIONYPMSCHQI-XAGFEHLVSA-N", "inchi": "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1", "smiles": "CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3209195, "pref_name": "BENZAMIDE, 2-AMINO-5-NITRO-", "inchikey": "SOBQOVZAFJDEJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O3/c8-6-2-1-4(10(12)13)3-5(6)7(9)11/h1-3H,8H2,(H2,9,11)", "smiles": "NC(=O)c1c(N)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3248525, "pref_name": "SIFAPRAZINE", "inchikey": "SDJWUEKTZZQYLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2/c1-19-11-13-20(14-12-19)18-10-6-5-9-17(18)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3", "smiles": "CN1CCN(CC1)c2ccccc2Cc3ccccc3"}, {"compound_id": 3210841, "pref_name": "DIETHLYLENE GLYCOL BIS CHLOROFORMATE", "inchikey": "XFSAZBKSWGOXRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8Cl2O5/c7-5(9)12-3-1-11-2-4-13-6(8)10/h1-4H2", "smiles": "ClC(=O)OCCOCCOC(=O)Cl"}, {"compound_id": 3232135, "pref_name": "PELLETIERINE", "inchikey": "JEIZLWNUBXHADF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3", "smiles": "CC(=O)CC1CCCCN1"}, {"compound_id": 3427610, "pref_name": "{1-[(S)-4-(BENZENESULFONYL-METHYL-AMINO)-3-PHENYL-BUTYL]-PIPERIDIN-4-YL}-PROPYL-CARBAMIC ACID 4-METHYL-BENZYL ESTER ", "inchikey": "MBAQWZPBZUGQNO-WJOKGBTCSA-N", "inchi": "InChI=1S/C34H45N3O4S/c1-4-22-37(34(38)41-27-29-17-15-28(2)16-18-29)32-20-24-36(25-21-32)23-19-31(30-11-7-5-8-12-30)26-35(3)42(39,40)33-13-9-6-10-14-33/h5-18,31-32H,4,19-27H2,1-3H3/t31-/m1/s1", "smiles": "CCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OCc4ccc(C)cc4"}, {"compound_id": 3431128, "pref_name": "2-(5-((6,8-DIMETHYL-4-OXO-4H-CHROMEN-3-YL)METHYLENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETIC ACID ", "inchikey": "IGRXEPOQZOERHM-LFYBBSHMSA-N", "inchi": "InChI=1S/C17H13NO6S/c1-8-3-9(2)15-11(4-8)14(21)10(7-24-15)5-12-16(22)18(6-13(19)20)17(23)25-12/h3-5,7H,6H2,1-2H3,(H,19,20)/b12-5+", "smiles": "Cc1cc(C)c2OC=C(\\C=C/3\\SC(=O)N(CC(=O)O)C3=O)C(=O)c2c1"}, {"compound_id": 3218716, "pref_name": "1,2-DIAMINO-4,5-DICHLOROBENZENE", "inchikey": "IWFHBRFJOHTIPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2", "smiles": "Nc1c(N)cc(Cl)c(Cl)c1"}, {"compound_id": 3221130, "pref_name": "IOGLICIC ACID", "inchikey": "HHFIATHHSBFCBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12I3N3O5/c1-4(20)19-11-9(15)6(12(22)18-3-5(21)17-2)8(14)7(10(11)16)13(23)24/h3H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)", "smiles": "CNC(=O)CNC(=O)c1c(I)c(C(=O)O)c(I)c(NC(=O)C)c1I"}, {"compound_id": 3211066, "pref_name": "2-ETHYLHEXYL BIS(2-HYDROXYETHYL) PHOSPHATE", "inchikey": "IMESRPGINJLXLK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27O6P/c1-3-5-6-12(4-2)11-18-19(15,16-9-7-13)17-10-8-14/h12-14H,3-11H2,1-2H3", "smiles": "O=P(OCCO)(OCCO)OCC(CC)CCCC"}, {"compound_id": 3245011, "pref_name": "2-AZEPINETHIONE, HEXAHYDRO-, (Z)-", "inchikey": "APLHDUWNMGJBFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NS/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)", "smiles": "S=C1CCCCCN1"}, {"compound_id": 3204094, "pref_name": "6-AMINO-3-[(4-AMINOPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "ZCVNCZPTVCNNOD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14N4O4S/c17-10-3-5-12(6-4-10)19-20-15-14(25(22,23)24)7-9-1-2-11(18)8-13(9)16(15)21/h1-8,21H,17-18H2,(H,22,23,24)", "smiles": "O=S(=O)(O)C=1C=C2C=CC(N)=CC2=C(O)C1N=NC3=CC=C(N)C=C3"}, {"compound_id": 3430592, "pref_name": "LANTADENE A", "inchikey": "KCLIRHUTOPOHKJ-LSZVMECJSA-N", "inchi": "InChI=1S/C35H52O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-25,27H,12-20H2,1-9H3,(H,38,39)/b21-10-/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1", "smiles": "C\\C=C(\\C)/C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O"}, {"compound_id": 3231592, "pref_name": "6A,9-DIFLUORO-11\u00df,21-DIHYDROXY-16A,17-(ISOPROPYLIDENEDIOXY)PREGN-4-ENE-3,20-DIONE 21-ACETATE", "inchikey": "LYCTYBOMOJMCRM-UHFFFAOYSA-N", "inchi": "InChI=1/C26H34F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h8,15-16,18-19,21,31H,6-7,9-12H2,1-5H3", "smiles": "O=C(OCC(=O)C12OC(OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC31C)(C)C)C"}, {"compound_id": 2125571, "pref_name": "VALBENAZINE TOSYLATE", "inchikey": "BXGKAGLZHGYAMW-TZYFFPFWSA-N", "inchi": "InChI=1S/C24H38N2O4.2C7H8O3S/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4;2*1-6-2-4-7(5-3-6)11(8,9)10/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/t17-,19-,20-,23+;;/m1../s1", "smiles": "COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1"}, {"compound_id": 3446152, "pref_name": "3-[N-(4-PHENYL-2-THIOXO-2,3-DIHYDROTHIAZOL-3-YL)AMINOCARBONYL METHYL]-2(1H)-QUINOXALINONE", "inchikey": "VYIXZIWGBFVTSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4O2S2/c24-17(10-15-18(25)21-14-9-5-4-8-13(14)20-15)22-23-16(11-27-19(23)26)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,21,25)(H,22,24)", "smiles": "O=C(CC1=Nc2ccccc2NC1=O)NN3C(=S)SC=C3c4ccccc4"}, {"compound_id": 3448241, "pref_name": "5-METHYL-2-(2,3,4,5,6-PENTAFLUOROBENZOYL)-3(2H)-ISOXAZOLONE", "inchikey": "RGQRDKVHLNKYJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H4F5NO3/c1-3-2-4(18)17(20-3)11(19)5-6(12)8(14)10(16)9(15)7(5)13/h2H,1H3", "smiles": "CC1=CC(=O)N(O1)C(=O)c2c(F)c(F)c(F)c(F)c2F"}, {"compound_id": 3259168, "pref_name": "BENZYL 4-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]BENZOATE", "inchikey": "AXWCPLZLTHSWBP-UHFFFAOYSA-N", "inchi": "InChI=1/C24H20N4O3/c1-17-22(23(29)28(27-17)21-10-6-3-7-11-21)26-25-20-14-12-19(13-15-20)24(30)31-16-18-8-4-2-5-9-18/h2-15,22H,16H2,1H3", "smiles": "O=C(OCC=1C=CC=CC1)C2=CC=C(N=NC3C(=O)N(N=C3C)C=4C=CC=CC4)C=C2"}, {"compound_id": 3198870, "pref_name": "3-[(6-DEOXYHEXOPYRANOSYL)OXY]-5,11,14-TRIHYDROXYCARD-20(22)-ENOLIDE (LOKUNDJOSIDE)", "inchikey": "WRORFDCUNLGVJF-KYPKZMEESA-N", "inchi": "InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22-,23+,24+,25-,26+,27+,28-,29?/m0/s1", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)C5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O"}, {"compound_id": 3440318, "pref_name": "N',N'-DIBENZYL-2-IODOBENZOHYDRAZIDE", "inchikey": "HFHVAJJNQIZJQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19IN2O/c22-20-14-8-7-13-19(20)21(25)23-24(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,23,25)", "smiles": "Ic1ccccc1C(=O)NN(Cc2ccccc2)Cc3ccccc3"}, {"compound_id": 3231996, "pref_name": "PHENYL PHOSPHORUS DICHLORIDE", "inchikey": "IMDXZWRLUZPMDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2P/c7-9(8)6-4-2-1-3-5-6/h1-5H", "smiles": "ClP(Cl)c1ccccc1"}, {"compound_id": 3438850, "pref_name": "4-[9-(3,4-DIMETHOXY-PHENYL)-6-METHYL-8-OXO-7,9-DIHYDRO-8H-4-OXA-1-THIA-3,5,7-TRIAZA-CYCLOPENTA[B]NAPHTHALEN-2-YLAMINO]-BENZENESULFONAMIDE", "inchikey": "CZXACKDNJGCENX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N5O6S2/c1-11-25-20(29)18-17(12-4-9-15(32-2)16(10-12)33-3)19-22(34-21(18)26-11)28-23(35-19)27-13-5-7-14(8-6-13)36(24,30)31/h4-10,17H,1-3H3,(H,27,28)(H2,24,30,31)(H,25,26,29)", "smiles": "COc1ccc(cc1OC)C2C3=C(Oc4nc(Nc5ccc(cc5)S(=O)(=O)N)sc24)N=C(C)NC3=O"}, {"compound_id": 3459432, "pref_name": "(E)-2-((4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-N'-((E)-3-PHENYLALLYLIDENE)ACETOHYDRAZIDE", "inchikey": "HTRUBIXWGORRMZ-INIGBHMASA-N", "inchi": "InChI=1S/C24H20N6OS/c31-22(27-26-15-7-10-19-8-3-1-4-9-19)18-32-24-29-28-23(20-13-16-25-17-14-20)30(24)21-11-5-2-6-12-21/h1-17H,18H2,(H,27,31)/b10-7+,26-15+", "smiles": "O=C(CSc1nnc(c2ccncc2)n1c3ccccc3)N\\N=C\\C=C\\c4ccccc4"}, {"compound_id": 3238807, "pref_name": "ETHYL (HYDROXYMETHYL)(METHOXYMETHYL)CARBAMATE", "inchikey": "YXPVEMOMGTYXHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO4/c1-3-11-6(9)7(4-8)5-10-2/h8H,3-5H2,1-2H3", "smiles": "CCOC(=O)N(CO)COC"}, {"compound_id": 3201020, "pref_name": "2-METHOXY-4-(TRIFLUOROMETHYL)PYRIDINE-3-SULFONYL CHLORIDE", "inchikey": "DMKFWTCEKLNOKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClF3NO3S/c1-15-6-5(16(8,13)14)4(2-3-12-6)7(9,10)11/h2-3H,1H3", "smiles": "COc1nccc(c1S(Cl)(=O)=O)C(F)(F)F"}, {"compound_id": 3450798, "pref_name": "1-(4-CHLORO-2-FLUORO-5-ISOPROPOXYPHENYL)-3,5-DIMETHYL-4-NITRO-1H-PYRAZOLE", "inchikey": "BTAFBXPRXWCTND-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClFN3O3/c1-7(2)22-13-6-12(11(16)5-10(13)15)18-9(4)14(19(20)21)8(3)17-18/h5-7H,1-4H3", "smiles": "CC(C)Oc1cc(c(F)cc1Cl)n2nc(C)c(c2C)[N+](=O)[O-]"}, {"compound_id": 3253326, "pref_name": "RONIDAZOLE", "inchikey": "PQFRTXSWDXZRRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)", "smiles": "CN1C(=CN=C1COC(=O)N)[N+](=O)[O-]"}, {"compound_id": 3246848, "pref_name": "5,14-DICHLOROISOVIOLANTHRONE", "inchikey": "KOTVVDDZWMCZBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H14Cl2O2/c35-25-13-23-18-10-12-22-32-28(18)24(14-26(36)30(32)16-6-2-4-8-20(16)34(22)38)17-9-11-21-31(27(17)23)29(25)15-5-1-3-7-19(15)33(21)37/h1-14H", "smiles": "Clc1cc2c3c(ccc4C(=O)c5c(cccc5)c1c34)c1cc(Cl)c3c4c(cccc4)C(=O)c4c3c1c2cc4"}, {"compound_id": 3452649, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-PROPIONAMIDOPROPANETHIOATE", "inchikey": "QDVOCQWROGVRNS-JKSUJKDBSA-N", "inchi": "InChI=1S/C21H25NO2S/c1-4-20(23)22-16(3)21(24)25-15(2)14-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,15-16H,4,14H2,1-3H3,(H,22,23)/t15-,16+/m0/s1", "smiles": "CCC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(cc1)c2ccccc2"}, {"compound_id": 3196431, "pref_name": "3,6,9,12,15,18,21,24,27-NONAOXAHEXATRIACONTAN-1-OL", "inchikey": "VTBLRCAZDSVXRA-UHFFFAOYSA-N", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3436326, "pref_name": "ETHYL 4-[(1-BENZYL-2-(METHYLTHIO)-1H-IMIDAZOL-5-YL)]-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "QAEJXOVFVCPDLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O3S/c1-4-26-17(24)15-12(2)21-18(25)22-16(15)14-10-20-19(27-3)23(14)11-13-8-6-5-7-9-13/h5-10,16H,4,11H2,1-3H3,(H2,21,22,25)", "smiles": "CCOC(=O)C1=C(C)NC(=O)NC1c2cnc(SC)n2Cc3ccccc3"}, {"compound_id": 3439432, "pref_name": "1-(4-METHYLPIPERAZINO)-2-(1-NAPHTHYLOXY)-1-ETHANONE", "inchikey": "JQHDFUFSPLWSCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O2/c1-18-9-11-19(12-10-18)17(20)13-21-16-8-4-6-14-5-2-3-7-15(14)16/h2-8H,9-13H2,1H3", "smiles": "CN1CCN(CC1)C(=O)COc2cccc3ccccc23"}, {"compound_id": 3201579, "pref_name": "5-(METHOXYMETHYL)PYRIDINE-2,3-DICARBOXYLIC ACID", "inchikey": "CJSGMWRJOBFTCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO5/c1-15-4-5-2-6(8(11)12)7(9(13)14)10-3-5/h2-3H,4H2,1H3,(H,11,12)(H,13,14)", "smiles": "COCc1cnc(C(O)=O)c(c1)C(O)=O"}, {"compound_id": 3193595, "pref_name": "1,3-DIPHENOXY-2-PROPANOL", "inchikey": "NKCVHIPHZCIEFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O3/c16-13(11-17-14-7-3-1-4-8-14)12-18-15-9-5-2-6-10-15/h1-10,13,16H,11-12H2", "smiles": "OC(COc1ccccc1)COc1ccccc1"}, {"compound_id": 3456709, "pref_name": "3-(DECAN-3-YLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "JXVCDIREZYKSJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23F3OS/c1-3-5-6-7-8-9-11(4-2)18-10-12(17)13(14,15)16/h11H,3-10H2,1-2H3", "smiles": "CCCCCCCC(CC)SCC(=O)C(F)(F)F"}, {"compound_id": 3434857, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "KVKFSLYUIUDSOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16Cl2N6O2/c20-14-1-3-15(4-2-14)29-16-5-6-17(18(21)7-16)19(28,8-26-12-22-10-24-26)9-27-13-23-11-25-27/h1-7,10-13,28H,8-9H2", "smiles": "OC(Cn1cncn1)(Cn2cncn2)c3ccc(Oc4ccc(Cl)cc4)cc3Cl"}, {"compound_id": 2319909, "pref_name": "MIRDAMETINIB", "inchikey": "SUDAHWBOROXANE-SECBINFHSA-N", "inchi": "InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1", "smiles": "O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F"}, {"compound_id": 3247749, "pref_name": "ETHANIMIDIC ACID, N-HYDROXY-, ETHYL ESTER", "inchikey": "QWKAVVNRCKPKNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-3-7-4(2)5-6/h6H,3H2,1-2H3/b5-4+", "smiles": "CCO/C(=N/O)/C"}, {"compound_id": 3229580, "pref_name": "BENZENEPROPANOIC ACID, .BETA.-HYDROXY-.BETA.-PHENYL-, 2-ACETYLHYDRAZIDE (9CI)", "inchikey": "ZLPKTCYXMOJGBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-13(20)18-19-16(21)12-17(22,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,22H,12H2,1H3,(H,18,20)(H,19,21)", "smiles": "CC(=O)NNC(=O)CC(O)(c1ccccc1)c2ccccc2"}, {"compound_id": 3197402, "pref_name": "N,S-DIBENZYLOXYCARBONYL-L-CYSTEINE", "inchikey": "PXKPRICKEUGRRR-INIZCTEOSA-N", "inchi": "InChI=1/C19H19NO6S/c21-17(22)16(20-18(23)25-11-14-7-3-1-4-8-14)13-27-19(24)26-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,23)(H,21,22)", "smiles": "O=C(OCC=1C=CC=CC1)SCC(NC(=O)OCC=2C=CC=CC2)C(=O)O"}, {"compound_id": 3432251, "pref_name": "DELTAMETHRIN", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "inchi": "InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2"}, {"compound_id": 3237505, "pref_name": "PROPANENITRILE, 3-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]-", "inchikey": "IHUXKNVDSOLKCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N5/c10-2-1-4-12-6-8-14-9-7-13-5-3-11/h12-14H,1,3-9,11H2", "smiles": "NCCNCCNCCNCCC#N"}, {"compound_id": 3448841, "pref_name": "(2R,3S,3AS,8BS)-2-ETHYL-3-(2-METHYLBENZYLOXY)-3,3A,5,8B-TETRAHYDRO-2H-THIENO[2,3-D]FURO-[3,2-B]PYRAN", "inchikey": "KRCJEWDPGIYZHS-XDNAFOTISA-N", "inchi": "InChI=1S/C19H22O3S/c1-3-15-16(20-10-13-7-5-4-6-12(13)2)17-18(22-15)19-14(11-21-17)8-9-23-19/h4-9,15-18H,3,10-11H2,1-2H3/t15-,16+,17-,18+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccsc23)[C@H]1OCc4ccccc4C"}, {"compound_id": 2128086, "pref_name": "ROPIDOXURIDINE", "inchikey": "XIJXHOVKJAXCGJ-XLPZGREQSA-N", "inchi": "InChI=1S/C9H11IN2O4/c10-5-2-11-9(15)12(3-5)8-1-6(14)7(4-13)16-8/h2-3,6-8,13-14H,1,4H2/t6-,7+,8+/m0/s1", "smiles": "O=c1ncc(I)cn1[C@H]1C[C@H](O)[C@@H](CO)O1"}, {"compound_id": 3426962, "pref_name": "1,5-BIS(4-CHLOROPHENYL)-4-METHYL-N-(PIPERIDIN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE ", "inchikey": "JDFAIQMMRYUITC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl2N4O/c1-15-20(22(29)26-27-13-3-2-4-14-27)25-28(19-11-9-18(24)10-12-19)21(15)16-5-7-17(23)8-6-16/h5-12H,2-4,13-14H2,1H3,(H,26,29)", "smiles": "Cc1c(nn(c2ccc(Cl)cc2)c1c3ccc(Cl)cc3)C(=O)NN4CCCCC4"}, {"compound_id": 3212930, "pref_name": "1-(1-OXOOCTADECYL)-L-PROLINE", "inchikey": "IYWTVBWXIUJHNJ-NRFANRHFSA-N", "inchi": "InChI=1/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-20-17-18-21(24)23(26)27/h21H,2-20H2,1H3,(H,26,27)", "smiles": "O=C(N1CCCC1C(=O)O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3457362, "pref_name": "4-(3-(BIPHENYL-4-YL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-3-(4-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOLE", "inchikey": "ITUOXODBACHZLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H30N4O/c1-42-33-23-21-30(22-24-33)37-34(26-40(39-37)31-13-7-3-8-14-31)36-25-35(38-41(36)32-15-9-4-10-16-32)29-19-17-28(18-20-29)27-11-5-2-6-12-27/h2-24,26,36H,25H2,1H3", "smiles": "COc1ccc(cc1)c2nn(cc2C3CC(=NN3c4ccccc4)c5ccc(cc5)c6ccccc6)c7ccccc7"}, {"compound_id": 3220722, "pref_name": "4,4,5-TRIMETHYLHEXAN-1-OL", "inchikey": "ZYXQELDKUPEKLK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-8(2)9(3,4)6-5-7-10/h8,10H,5-7H2,1-4H3", "smiles": "OCCCC(C)(C)C(C)C"}, {"compound_id": 3225835, "pref_name": "2-BROMO-4-FLUOROBENZOIC ACID", "inchikey": "RRKPMLZRLKTDQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)", "smiles": "C1=CC(=C(C=C1F)Br)C(=O)O"}, {"compound_id": 3235349, "pref_name": "PERCHLOROPHENYL S-BENZYL-N-(BENZYLOXYCARBONYL)-L-CYSTEINATE", "inchikey": "KHJLTTGEVZUKSI-INIZCTEOSA-N", "inchi": "InChI=1S/C24H18Cl5NO4S/c25-17-18(26)20(28)22(21(29)19(17)27)34-23(31)16(13-35-12-15-9-5-2-6-10-15)30-24(32)33-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,30,32)/t16-/m0/s1", "smiles": "Clc1c(Cl)c(Cl)c(OC(=O)[C@H](CSCc2ccccc2)NC(=O)OCc2ccccc2)c(Cl)c1Cl"}, {"compound_id": 3259806, "pref_name": "ARANOTINE\u00c2\u00a0", "inchikey": "HXWOWBFXYUFFKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O7S2/c1-10(23)29-14-3-5-28-9-12-7-20-17(25)21-15-11(8-27-4-2-13(15)24)6-19(21,30-31-20)18(26)22(20)16(12)14/h2-5,8-9,13-16,24H,6-7H2,1H3", "smiles": "CC(=O)OC1C=COC=C2C1N3C(=O)C45CC6=COC=CC(C6N4C(=O)C3(C2)SS5)O"}, {"compound_id": 3435206, "pref_name": "(5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOL-3-YL)METHYL METHANESULFONATE", "inchikey": "SZYXNUJWBGPUHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19Cl2N5O5S/c1-11-7-12(21)8-14(19(28)23-2)17(11)25-20(29)16-9-13(10-32-33(3,30)31)26-27(16)18-15(22)5-4-6-24-18/h4-9H,10H2,1-3H3,(H,23,28)(H,25,29)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(COS(=O)(=O)C)nn2c3ncccc3Cl"}, {"compound_id": 3240394, "pref_name": "4,5-DIAMINO-O-ANISIC ACID", "inchikey": "LYFZXIXVTGAHSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N2O3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,9-10H2,1H3,(H,11,12)", "smiles": "O=C(O)C=1C=C(N)C(N)=CC1OC"}, {"compound_id": 3431965, "pref_name": "SID7974016 ", "inchikey": "USRWSSVQAGNWRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-10-9(14)12-11-8/h2-5H,1H3,(H2,10,11,12,14)", "smiles": "COc1ccc(cc1)c2n[nH]c(S)n2"}, {"compound_id": 3434289, "pref_name": "(E/Z)-13-(2-PHENOXYPROPANOYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "XBINFRKTGGEYAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35NO5/c1-20(29-22-16-10-8-11-17-22)24(27)30-25-21-14-9-6-4-2-3-5-7-12-18-23(26)28-19-13-15-21/h8,10-11,16-17,20H,2-7,9,12-15,18-19H2,1H3", "smiles": "CC(Oc1ccccc1)C(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3214165, "pref_name": "4-TERT-BUTYL-2-CYCLOPENTYLPHENOL", "inchikey": "VEZHYEYZBFZZMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O/c1-15(2,3)12-8-9-14(16)13(10-12)11-6-4-5-7-11/h8-11,16H,4-7H2,1-3H3", "smiles": "CC(C)(C)c1cc(C2CCCC2)c(O)cc1"}, {"compound_id": 3246408, "pref_name": "DIETHYL (1-METHYLBUTYL)MALONATE", "inchikey": "RQFSNEWORATSCC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O4/c1-5-8-9(4)10(11(13)15-6-2)12(14)16-7-3/h9-10H,5-8H2,1-4H3", "smiles": "O=C(OCC)C(C(=O)OCC)C(C)CCC"}, {"compound_id": 3209441, "pref_name": "2,4,6-TRIMETHYLPHENYLACETONITRILE", "inchikey": "SDKQOGSGNPGPRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3", "smiles": "Cc1cc(C)c(CC#N)c(C)c1"}, {"compound_id": 3207541, "pref_name": "TRISODIUM 3-[[1-HYDROXY-6-[[[[5-HYDROXY-6-(PHENYLAZO)-7-SULPHONATO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOATE", "inchikey": "PEOPCYPUNAFTEZ-UHFFFAOYSA-K", "inchi": "InChI=1/C34H24N6O11S2.3Na/c41-31-25-11-9-22(14-19(25)16-27(52(46,47)48)29(31)39-37-21-6-2-1-3-7-21)35-34(45)36-23-10-12-26-20(15-23)17-28(53(49,50)51)30(32(26)42)40-38-24-8-4-5-18(13-24)33(43)44;;;/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C=1C=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC(=O)NC=4C=CC=5C(C4)=CC(=C(N=NC=6C=CC=CC6)C5O)S(=O)(=O)[O-])C1"}, {"compound_id": 2126374, "pref_name": "DA-6886", "inchikey": "AULLTYAISZREAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)", "smiles": "COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1"}, {"compound_id": 2125554, "pref_name": "TUBOCURARINE CHLORIDE", "inchikey": "WMIZITXEJNQAQK-GGDSLZADSA-N", "inchi": "InChI=1S/C37H40N2O6.2ClH.5H2O/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;;;;;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H;5*1H2/t28-,29+;;;;;;;/m0......./s1", "smiles": "COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-]"}, {"compound_id": 3232603, "pref_name": "(2-CHLORO-1-METHOXYETHYL)BENZENE", "inchikey": "CMBMUYICTPOEOA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11ClO/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3", "smiles": "ClCC(OC)C=1C=CC=CC1"}, {"compound_id": 3258488, "pref_name": "9-FLUORO-11\u00df-HYDROXY-6A-METHYLPREGN-4-ENE-3,20-DIONE", "inchikey": "RWGSFMGQJFCHTC-ORKYMPNQSA-N", "inchi": "InChI=1/C22H31FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h10,12,15-16,18-19,26H,5-9,11H2,1-4H3", "smiles": "O=C1C=C2C(C)CC3C4CCC(C(=O)C)C4(C)CC(O)C3(F)C2(C)CC1"}, {"compound_id": 3236235, "pref_name": "2-(1-ETHYL-1-METHYLPROPYL)PYRIDINE", "inchikey": "LZBIYSQACJTTQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-4-11(3,5-2)10-8-6-7-9-12-10/h6-9H,4-5H2,1-3H3", "smiles": "CCC(C)(CC)c1ncccc1"}, {"compound_id": 3196077, "pref_name": "1,5-NAPHTHALENEDISULFONIC ACID, 3-[[2-(ACETYLAMINO)-4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]PHENYL]AZO]-", "inchikey": "ASDREVVGQFYRTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClN8O7S2/c1-10(31)24-16-8-11(25-21-27-19(22)26-20(23)28-21)5-6-15(16)30-29-12-7-14-13(18(9-12)39(35,36)37)3-2-4-17(14)38(32,33)34/h2-9H,1H3,(H,24,31)(H,32,33,34)(H,35,36,37)(H3,23,25,26,27,28)/b30-29+", "smiles": "CC(=O)Nc1cc(Nc2nc(Cl)nc(N)n2)ccc1N=Nc1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O"}, {"compound_id": 3447769, "pref_name": "ETHYL 5-ISOPROPYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENECARBAMATE", "inchikey": "YXDGOPGSJTUDFS-XSFVSMFZSA-N", "inchi": "InChI=1S/C16H17F3N2O2S/c1-4-23-15(22)20-14-21(9-13(24-14)10(2)3)12-7-5-6-11(8-12)16(17,18)19/h5-10H,4H2,1-3H3/b20-14+", "smiles": "CCOC(=O)\\N=C/1\\SC(=CN1c2cccc(c2)C(F)(F)F)C(C)C"}, {"compound_id": 3431249, "pref_name": "3-(2-(2-FLUOROPHENYL)-2,3-DIHYDROBENZO[B][1,4]THIAZEPIN-4-YL)PHENOL ", "inchikey": "PXROHQYSCPVWBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16FNOS/c22-17-9-2-1-8-16(17)21-13-19(14-6-5-7-15(24)12-14)23-18-10-3-4-11-20(18)25-21/h1-12,21,24H,13H2", "smiles": "Oc1cccc(c1)C2=Nc3ccccc3SC(C2)c4ccccc4F"}, {"compound_id": 3227790, "pref_name": "THIOPHENE-4,5-EPOXIDE", "inchikey": "SDGBIPHZPNRUFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O4S/c1-7(13(16)17)8-2-4-9(5-3-8)12(15)11-6-10-14(18-10)19-11/h2-7,10,14H,1H3,(H,16,17)", "smiles": "CC(c1ccc(cc1)C(=O)C1=CC2C(O2)S1)C(=O)O"}, {"compound_id": 3438963, "pref_name": "2-(6-PHENYLPYRIDAZIN-3-YLOXY)BENZAMIDE", "inchikey": "KEIXQWPXYTWMIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O2/c18-17(21)13-8-4-5-9-15(13)22-16-11-10-14(19-20-16)12-6-2-1-3-7-12/h1-11H,(H2,18,21)", "smiles": "NC(=O)c1ccccc1Oc2ccc(nn2)c3ccccc3"}, {"compound_id": 3242499, "pref_name": "METHYL 2-METHYL-3-(METHYLTHIO)PROPIONATE", "inchikey": "PGXGJIBNKHDXAH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2S/c1-5(4-9-3)6(7)8-2/h5H,4H2,1-3H3", "smiles": "O=C(OC)C(C)CSC"}, {"compound_id": 3235361, "pref_name": "N-METHYL-L-TRYPTOPHAN", "inchikey": "CZCIKBSVHDNIDH-NSHDSACASA-N", "inchi": "InChI=1/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)", "smiles": "O=C(O)C(NC)CC1=CNC=2C=CC=CC21"}, {"compound_id": 3435366, "pref_name": "2-(2-(4-(TRIFLUOROMETHYL)PHENOXY)ETHOXY)PHENYL DIMETHYLCARBAMATE", "inchikey": "NQCYWEMQNUHCIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3NO4/c1-22(2)17(23)26-16-6-4-3-5-15(16)25-12-11-24-14-9-7-13(8-10-14)18(19,20)21/h3-10H,11-12H2,1-2H3", "smiles": "CN(C)C(=O)Oc1ccccc1OCCOc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3460118, "pref_name": "N-ISOPROPYL-N-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHYL)PROPAN-2-AMINE", "inchikey": "XMQQYRXOKDYDJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N4O2/c1-9(2)14(10(3)4)6-7-15-11(5)13-8-12(15)16(17)18/h8-10H,6-7H2,1-5H3", "smiles": "CC(C)N(CCn1c(C)ncc1[N+](=O)[O-])C(C)C"}, {"compound_id": 3456974, "pref_name": "4-(DIFLUOROMETHYL)-1-(2-FLUORO-4-NITROPHENYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "NDGUVICLPBEWTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7F3N4O3/c1-5-14-16(10(18)15(5)9(12)13)8-3-2-6(17(19)20)4-7(8)11/h2-4,9H,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2ccc(cc2F)[N+](=O)[O-]"}, {"compound_id": 3222996, "pref_name": "1,1,2,4,4-PENTACHLORBUTADIEN", "inchikey": "WVFBDVFCOCLEFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HCl5/c5-2(4(8)9)1-3(6)7/h1H", "smiles": "ClC(Cl)=CC(Cl)=C(Cl)Cl"}, {"compound_id": 3192893, "pref_name": "BENZYL 5-OXOPROLINATE", "inchikey": "NVKOCDGGRHAHOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13NO3/c14-11-7-6-10(13-11)12(15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)", "smiles": "O=C(OCC=1C=CC=CC1)C2NC(=O)CC2"}, {"compound_id": 3242661, "pref_name": "(4-METHYLBENZYL)TRIPHENYLPHOSPHONIUM BROMIDE", "inchikey": "CEEKCHGNKYVTTM-UHFFFAOYSA-M", "inchi": "InChI=1/C26H24P.BrH/c1-22-17-19-23(20-18-22)21-27(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1", "smiles": "[Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CC4=CC=C(C=C4)C"}, {"compound_id": 3439899, "pref_name": "1-{4-[3-(5-BROMOTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENYL}PIPERIDINE", "inchikey": "YHJIYRBAMWHNAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20BrN3S/c19-18-9-8-17(23-18)16-12-15(20-21-16)13-4-6-14(7-5-13)22-10-2-1-3-11-22/h4-9,15,20H,1-3,10-12H2", "smiles": "Brc1ccc(s1)C2=NNC(C2)c3ccc(cc3)N4CCCCC4"}, {"compound_id": 3203219, "pref_name": "PENTAERYTHRITYL TETRACHLORIDE", "inchikey": "KPZGRMZPZLOPBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Cl4/c6-1-5(2-7,3-8)4-9/h1-4H2", "smiles": "ClCC(CCl)(CCl)CCl"}, {"compound_id": 3445913, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(NAPHTHALEN-1-YLMETHYLENE)GUANIDINE", "inchikey": "YFASIBQQSFSTTE-CIAFOILYSA-N", "inchi": "InChI=1S/C19H15N5/c20-18(24-19-22-16-10-3-4-11-17(16)23-19)21-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-12H,(H3,20,22,23,24)/b21-12+", "smiles": "N=C(Nc1nc2ccccc2[nH]1)\\N=C\\c3cccc4ccccc34"}, {"compound_id": 3260252, "pref_name": "4-CHLORO-4'-METHOXYBUTYROPHENONE", "inchikey": "NGBTWDPPZFGUAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO2/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7H,2-3,8H2,1H3", "smiles": "COc1ccc(cc1)C(=O)CCCCl"}, {"compound_id": 3215468, "pref_name": "DIMETHYL 2-METHYL-5-METHYLENEADIPATE", "inchikey": "SUISJNPVANLQPB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O4/c1-7(9(11)13-3)5-6-8(2)10(12)14-4/h8H,1,5-6H2,2-4H3", "smiles": "O=C(OC)C(=C)CCC(C(=O)OC)C"}, {"compound_id": 3443238, "pref_name": "1-CYCLOPROPYL-7-(3-METHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "FSORMWCIMHGLGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O3/c1-11-9-20(7-6-19-11)13-4-5-14-16(8-13)21(12-2-3-12)10-15(17(14)22)18(23)24/h4-5,8,10-12,19H,2-3,6-7,9H2,1H3,(H,23,24)", "smiles": "CC1CN(CCN1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O"}, {"compound_id": 3240045, "pref_name": "2-BROMOBUTANE", "inchikey": "UPSXAPQYNGXVBF-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3/t4-/m1/s1", "smiles": "CCC(C)Br"}, {"compound_id": 3251321, "pref_name": "(\u00b1)-2-(P-AMINOPHENYL)-2-(P-FLUOROPHENYL)ACETONITRILE MONOHYDROCHLORIDE", "inchikey": "OGKREBZIRNUWFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11FN2/c15-12-5-1-10(2-6-12)14(9-16)11-3-7-13(17)8-4-11/h1-8,14H,17H2", "smiles": "[H+].[Cl-].Nc1ccc(cc1)C(C#N)c2ccc(F)cc2;[Cl-].[NH3+]c1ccc(cc1)C(C#N)c2ccc(F)cc2"}, {"compound_id": 3215982, "pref_name": "OCTENE", "inchikey": "YCTDZYMMFQCTEO-FNORWQNLSA-N", "inchi": "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+", "smiles": "CCCCC=CCC"}, {"compound_id": 3446362, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(2''-NITRO)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "UYZAJZQOTRYWCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19N3O2/c31-30(32)24-18-10-9-17-23(24)29-26(20-13-5-2-6-14-20)27(29)21-15-7-8-16-22(21)28-25(27)19-11-3-1-4-12-19/h1-18,26H", "smiles": "[O-][N+](=O)c1ccccc1N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3199324, "pref_name": "DINOPHYSISTOXIN 1", "inchikey": "CLBIEZBAENPDFY-HNXGFDTJSA-N", "inchi": "InChI=1/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/b11-10+/t26-,27-,28+,29-,31+,32+,33+,34-,35+,36-,37-,38+,39+,40-,42-,43-,44-,45-/s2", "smiles": "[H][C@]1(CC(C)=C[C@@]2(O[C@H](C[C@@](C)(O)C(O)=O)CC[C@H]2O)O1)[C@H](C)C=C[C@H]1CC[C@@]2(CC[C@@]3([H])O[C@]([H])([C@@H](O)C[C@H](C)[C@@]4([H])O[C@@]5(CC[C@H]4C)OCCC[C@H]5C)C(=C)[C@@H](O)[C@]3([H])O2)O1"}, {"compound_id": 3194690, "pref_name": "DIBUTYL BUTANEDIOATE", "inchikey": "YUXIBTJKHLUKBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCOC(=O)CCC(=O)OCCCC"}, {"compound_id": 3427693, "pref_name": "3-{3-BUTYL-5-OXO-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "APGBIAWZEONLFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29N7O3/c1-3-4-12-26-32-36(19-21-8-7-9-23(17-21)28(37)39-2)29(38)35(26)18-20-13-15-22(16-14-20)24-10-5-6-11-25(24)27-30-33-34-31-27/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,30,31,33,34)", "smiles": "CCCCC1=NN(Cc2cccc(c2)C(=O)OC)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3238656, "pref_name": "METABOLITE M30 OF THIACLOPRID", "inchikey": "UCZRQNICFJGZAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN4O5S/c11-8-2-1-7(5-13-8)6-15(3-4-21(18,19)20)10(17)14-9(12)16/h1-2,5H,3-4,6H2,(H,18,19,20)(H3,12,14,16,17)", "smiles": "NC(=O)NC(=O)N(CCS(O)(=O)=O)Cc1ccc(Cl)nc1"}, {"compound_id": 3435523, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-2-METHYLOCTAHYDROBENZOFURAN-4-CARBOHYDRAZIDE", "inchikey": "WDYHWAPYSQDGTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34N2O3/c1-14-10-15(2)12-17(11-14)22(27)25(23(4,5)6)24-21(26)18-8-7-9-20-19(18)13-16(3)28-20/h10-12,16,18-20H,7-9,13H2,1-6H3,(H,24,26)", "smiles": "CC1CC2C(CCCC2C(=O)NN(C(=O)c3cc(C)cc(C)c3)C(C)(C)C)O1"}, {"compound_id": 3197952, "pref_name": "ANTHRA[2,1,9-MNA]NAPHTH[2,3-H]ACRIDINE-5,10,15(16H)-TRIONE", "inchikey": "HHKPGQSPFVLKMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H15NO3/c33-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(35)21-8-4-3-7-20(21)30(23)34/h1-14,32H", "smiles": "O=C1c2ccc3c([nH]c4ccc5c6c(cccc6)c(=O)c6c5c4c3cc6)c2C(=O)c2c1cccc2"}, {"compound_id": 3250103, "pref_name": "METHYL 2,3-DIHYDROXYBENZOATE", "inchikey": "DOAJWTSNTNAEIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,9-10H,1H3", "smiles": "COC(=O)c1cccc(O)c1O"}, {"compound_id": 3242833, "pref_name": "3,6,9,12,15,18,21-HEPTAOXATETRATRIACONTAN-1-OL", "inchikey": "RKVQJLPCUPYDCX-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3260215, "pref_name": "BENZYL[2-HYDROXY-3-(TRIDECYLOXY)PROPYL]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "YKSKJDXOMJVTDH-UHFFFAOYSA-M", "inchi": "InChI=1/C25H46NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-20-28-23-25(27)22-26(2,3)21-24-18-15-14-16-19-24;/h14-16,18-19,25,27H,4-13,17,20-23H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].OC(COCCCCCCCCCCCCC)C[N+](C)(C)CC=1C=CC=CC1"}, {"compound_id": 3442946, "pref_name": "ETHYL 3-((S)-2-AMINO-3-METHYLBUTANAMIDO)-3-((3AS,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "VZWUEEMBFVEBOP-MPJCCZPMSA-N", "inchi": "InChI=1S/C18H32N2O7/c1-7-24-11(21)8-10(20-16(22)12(19)9(2)3)13-14(23-6)15-17(25-13)27-18(4,5)26-15/h9-10,12-15,17H,7-8,19H2,1-6H3,(H,20,22)/t10?,12-,13?,14+,15-,17-/m0/s1", "smiles": "CCOC(=O)CC(NC(=O)[C@@H](N)C(C)C)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC"}, {"compound_id": 3250972, "pref_name": "6-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)HEX-4-EN-3-ONE", "inchikey": "TWUIRVFTSHQTGA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-5-13(15)8-6-7-12-10-9-11(2)14(12,3)4/h6,8-9,12H,5,7,10H2,1-4H3", "smiles": "O=C(C=CCC1CC=C(C)C1(C)C)CC"}, {"compound_id": 3236345, "pref_name": "4-CHLORO-N-METHYLANILINE", "inchikey": "XCEYKKJMLOFDSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3", "smiles": "CNC1=CC=C(C=C1)Cl"}, {"compound_id": 3436415, "pref_name": "(R)-ETHYL 5-AMINO-4-(3,4-DIMETHOXYPHENYL)-2-METHYL-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "UCCBGHDJUMENAF-FQEVSTJZSA-N", "inchi": "InChI=1S/C24H28N2O5/c1-5-30-24(27)19-13(2)31-23-21(22(25)15-8-6-7-9-16(15)26-23)20(19)14-10-11-17(28-3)18(12-14)29-4/h10-12,20H,5-9H2,1-4H3,(H2,25,26)/t20-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4ccc(OC)c(OC)c4"}, {"compound_id": 3258436, "pref_name": "HALOPERIDOL PYRIDINIUM", "inchikey": "KAPIKUHBALFONG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15H,1-2,13H2/q+1", "smiles": "C(CC(=O)c1ccc(cc1)F)Cn1ccc(=C2C=CC(=[Cl+])C=C2)cc1"}, {"compound_id": 3197268, "pref_name": "(2S,3S,4S,5R)-6-[4-[(1R)-3-AMINO-1-PHENYLPROPOXY]-3-METHYLPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "OCYYTTFFKJKWEH-PEAWXGHCSA-N", "inchi": "InChI=1S/C22H27NO8/c1-12-11-14(29-22-19(26)17(24)18(25)20(31-22)21(27)28)7-8-15(12)30-16(9-10-23)13-5-3-2-4-6-13/h2-8,11,16-20,22,24-26H,9-10,23H2,1H3,(H,27,28)/t16-,17+,18+,19-,20+,22?/m1/s1", "smiles": "Cc1cc(ccc1O[C@H](CCN)c1ccccc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3234792, "pref_name": "3,6-BIS(DIETHYLAMINO)-9-[2-[[[9-(DIETHYLAMINO)-5H-BENZO[A]PHENOXAZIN-5-YLIDENE]AMINO]CARBONYL]PHENYL]XANTHYLIUM CHLORIDE", "inchikey": "UYQVPCFMVWEDCA-UHFFFAOYSA-M", "inchi": "InChI=1/C48H48N5O3.ClH/c1-7-51(8-2)31-21-24-38-42(27-31)55-43-28-32(52(9-3)10-4)22-25-39(43)46(38)35-18-14-16-20-37(35)48(54)50-41-30-45-47(36-19-15-13-17-34(36)41)49-40-26-23-33(29-44(40)56-45)53(11-5)12-6;/h13-30H,7-12H2,1-6H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(N=C1C=C2OC3=CC(=CC=C3N=C2C=4C=CC=CC14)N(CC)CC)C=5C=CC=CC5C=6C=7C=CC(=CC7[O+]=C8C=C(C=CC86)N(CC)CC)N(CC)CC"}, {"compound_id": 3444456, "pref_name": "7-CHLORO-6-(PHENYLAMINO)QUINOLINE-5,8-DIONE", "inchikey": "VIDAPWOCSDTKSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClN2O2/c16-11-13(18-9-5-2-1-3-6-9)14(19)10-7-4-8-17-12(10)15(11)20/h1-8,18H", "smiles": "ClC1=C(Nc2ccccc2)C(=O)c3cccnc3C1=O"}, {"compound_id": 3256861, "pref_name": "(2S,3S,4S,5R)-6-[2-(4-AMINO-3-FLUOROPHENYL)-6,8-DIFLUORO-5-(HYDROXYAMINO)-7-METHYL-4-OXOCHROMEN-3-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "LKOFLRBDUHBSMA-UIOIVBMKSA-N", "inchi": "InChI=1S/C22H19F3N2O10/c1-5-10(24)12(27-34)9-13(28)19(36-22-16(31)14(29)15(30)20(37-22)21(32)33)17(35-18(9)11(5)25)6-2-3-8(26)7(23)4-6/h2-4,14-16,20,22,27,29-31,34H,26H2,1H3,(H,32,33)/t14-,15-,16+,20-,22?/m0/s1", "smiles": "Cc1c(c(c2c(=O)c(c(c3ccc(c(c3)F)N)oc2c1F)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)NO)F"}, {"compound_id": 3258921, "pref_name": "4-{[1-(2,6-DIMETHYLPHENOXY)PROPAN-2-YL]AMINO}-4-OXOBUTANOIC ACID", "inchikey": "VLGUKBMOYDQZNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-6,12H,7-9H2,1-3H3,(H,16,17)(H,18,19)", "smiles": "CC(COc1c(C)cccc1C)NC(=O)CCC(O)=O"}, {"compound_id": 3248001, "pref_name": "N-FORMYL-N'-PROPYL-N'-2(2,4,6-TRICHLOROPHENOXY)ETHYLUREA", "inchikey": "DZISLZMUBFMFTR-LBPRGKRZSA-N", "inchi": "InChI=1S/C13H17Cl3N2O3/c1-2-3-12(21-18-8-19)17-4-5-20-13-10(15)6-9(14)7-11(13)16/h6-8,12,17H,2-5H2,1H3,(H,18,19)", "smiles": "CCCC(NCCOc1c(Cl)cc(Cl)cc1Cl)ONC=O"}, {"compound_id": 3257218, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 13 EO", "inchikey": "HNZGCWROLYQZIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H84O17/c1-2-3-4-5-6-7-8-9-10-11-13-46-15-17-48-19-21-50-23-25-52-27-29-54-31-33-56-35-37-58-38-36-57-34-32-55-30-28-53-26-24-51-22-20-49-18-16-47-14-12-42(45)59-40-41(44)39-43/h41,43-44H,2-40H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3241824, "pref_name": "1,3-DIHYDRO-1-(1-METHYLVINYL)-2H-BENZIMIDAZOL-2-ONE", "inchikey": "XFASJWLBXHWUMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,1H2,2H3,(H,11,13)", "smiles": "CC(=C)N1C2=CC=CC=C2NC1=O"}, {"compound_id": 3222859, "pref_name": "DIBENZO[A,O]PERYLENE-7,16-DIONE", "inchikey": "CJADAVIATOALFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H14O2/c29-27-19-9-3-1-7-17(19)25-23-15(11-5-13-21(23)27)16-12-6-14-22-24(16)26(25)18-8-2-4-10-20(18)28(22)30/h1-14H", "smiles": "O=C1c2ccccc2c2c3c1cccc3c1cccc3C(=O)c4c(cccc4)c2c13"}, {"compound_id": 3213349, "pref_name": "3',4',5'-TRIMETHOXYCINNAMOYL CHLORIDE", "inchikey": "NFFPFTGFVSWSTH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13ClO4/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3", "smiles": "O=C(Cl)C=CC1=CC(OC)=C(OC)C(OC)=C1"}, {"compound_id": 3256699, "pref_name": "5-(HYDROXYMETHYL)-2-FUROIC ACID", "inchikey": "PCSKKIUURRTAEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)", "smiles": "OCC1=CC=C(O1)C(O)=O;OCc1oc(cc1)C(O)=O"}, {"compound_id": 3454055, "pref_name": "N-(3,5-DICHLORO-4-METHOXYPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "YSLLLSJUBMCQLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Cl2N2O2/c1-3-16-14-6-13-7-4-8(11)10(15-2)9(12)5-7/h4-6H,3H2,1-2H3,(H,13,14)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(OC)c(Cl)c1"}, {"compound_id": 3452650, "pref_name": "(R)-S-((S)-1-(DIBENZO[B,D]FURAN-2-YL)PROPAN-2-YL)2-BENZAMIDOPROPANETHIOATE", "inchikey": "PKMJZKFQLQMKMU-DLBZAZTESA-N", "inchi": "InChI=1S/C25H23NO3S/c1-16(30-25(28)17(2)26-24(27)19-8-4-3-5-9-19)14-18-12-13-23-21(15-18)20-10-6-7-11-22(20)29-23/h3-13,15-17H,14H2,1-2H3,(H,26,27)/t16-,17+/m0/s1", "smiles": "C[C@@H](Cc1ccc2oc3ccccc3c2c1)SC(=O)[C@@H](C)NC(=O)c4ccccc4"}, {"compound_id": 3223977, "pref_name": "ENPIPERATE", "inchikey": "UGYPGJCVNPPUPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO3/c1-21-14-12-18(13-15-21)24-19(22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,23H,12-15H2,1H3", "smiles": "CN1CCC(CC1)OC(=O)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3433169, "pref_name": "2,6-DIFLUORO-N-(4-(5-((2,2,2-TRIFLUOROETHOXY)METHYL)-4,5-DIHYDROISOXAZOL-3-YL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "ICFLESWIPINVIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16F5N3O4/c21-14-2-1-3-15(22)17(14)18(29)27-19(30)26-12-6-4-11(5-7-12)16-8-13(32-28-16)9-31-10-20(23,24)25/h1-7,13H,8-10H2,(H2,26,27,29,30)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)C3=NOC(COCC(F)(F)F)C3"}, {"compound_id": 3232729, "pref_name": "6-DIMETHYLAMINO-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "LRPIENHBUQIGPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO4S/c1-13(2)9-4-3-8-5-10(18(15,16)17)7-12(14)11(8)6-9/h3-7,14H,1-2H3,(H,15,16,17)", "smiles": "CN(C)c1cc2c(O)cc(cc2cc1)S(=O)(=O)O"}, {"compound_id": 3199278, "pref_name": "LANPROSTON", "inchikey": "RWTBSBMVEFAIJX-BOCWSOLPSA-N", "inchi": "InChI=1S/C24H31ClO7/c25-17-6-5-7-18(14-17)30-16-24(31-12-13-32-24)11-10-20-19(21(26)15-22(20)27)8-3-1-2-4-9-23(28)29/h1,3,5-7,10-11,14,19-22,26-27H,2,4,8-9,12-13,15-16H2,(H,28,29)/b3-1-,11-10+/t19-,20-,21+,22-/m1/s1", "smiles": "O[C@H]1C[C@@H](O)[C@H](/C=C/C2(COc3cccc(Cl)c3)OCCO2)[C@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3441174, "pref_name": "7-METHYL-2-(3-NITROPHENYL)CHROMAN-4-ONE", "inchikey": "OBTAQMIHVVJLBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO4/c1-10-5-6-13-14(18)9-15(21-16(13)7-10)11-3-2-4-12(8-11)17(19)20/h2-8,15H,9H2,1H3", "smiles": "Cc1ccc2C(=O)CC(Oc2c1)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3228576, "pref_name": "NAPHTHALENE-2-SULPHONYL CHLORIDE", "inchikey": "OPECTNGATDYLSS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7ClO2S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H", "smiles": "O=S(=O)(Cl)C=1C=CC=2C=CC=CC2C1"}, {"compound_id": 3237346, "pref_name": "2-ETHYLPHENOL", "inchikey": "IXQGCWUGDFDQMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3", "smiles": "CCc1c(O)cccc1"}, {"compound_id": 3437608, "pref_name": "2-(1-OXO-1-(PYRROLIDIN-1-YL)PROPAN-2-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "OSVZLWPIBWPAMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O3/c1-10(13(18)16-8-4-5-9-16)17-14(19)11-6-2-3-7-12(11)15(17)20/h2-3,6-7,10H,4-5,8-9H2,1H3", "smiles": "CC(N1C(=O)c2ccccc2C1=O)C(=O)N3CCCC3"}, {"compound_id": 3429071, "pref_name": "4,4'-(2-(4-(METHYLSULFONYL)PHENYL)ETHENE-1,1-DIYL)BIS(FLUOROBENZENE) ", "inchikey": "AAXDKCSQCFEDKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F2O2S/c1-26(24,25)20-12-2-15(3-13-20)14-21(16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h2-14H,1H3", "smiles": "CS(=O)(=O)c1ccc(C=C(c2ccc(F)cc2)c3ccc(F)cc3)cc1"}, {"compound_id": 3238268, "pref_name": "COPOLYMER OF 2,6-XYLENOL AND 2,3,6-TRIMETHYLPHENOL", "inchikey": "KMLUZJQTMWDZLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O.C8H10O/c1-6-4-5-7(2)9(10)8(6)3;1-6-4-3-5-7(2)8(6)9/h4-5,10H,1-3H3;3-5,9H,1-2H3", "smiles": "CC1=CC=CC(C)=C1O.CC1=C(C)C(O)=C(C)C=C1"}, {"compound_id": 3207860, "pref_name": "UNDECYL OCTANOATE", "inchikey": "MRXRZUAPYOLFFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-3-5-7-9-10-11-12-14-16-18-21-19(20)17-15-13-8-6-4-2/h3-18H2,1-2H3", "smiles": "CCCCCCCCCCCOC(=O)CCCCCCC"}, {"compound_id": 3230288, "pref_name": "DIETHYLBERYLLIUM", "inchikey": "MYNXPVWCASBJRE-UHFFFAOYSA-N", "inchi": "InChI=1/2C2H5.Be/c2*1-2;/h2*1H2,2H3;/rC4H10Be/c1-3-5-4-2/h3-4H2,1-2H3", "smiles": "CC[Be]CC"}, {"compound_id": 3227711, "pref_name": "HELIOTROPE B", "inchikey": "OVYHWGDANKJLIW-UHFFFAOYSA-M", "inchi": "InChI=1S/C26H32N4/c1-5-28(6-2)21-14-16-23-25(18-21)30(20-12-10-9-11-13-20)26-19-22(29(7-3)8-4)15-17-24(26)27-23/h9-16,18-19H,5-8,17H2,1-4H3", "smiles": "[Cl-].CCN(CC)C1=C[CH+]c2nc3ccc(cc3n(c3ccccc3)c2=C1)N(CC)CC"}, {"compound_id": 3234835, "pref_name": "CIMICIFUGOSIDE", "inchikey": "GQLUAQZLAZUHEL-NKMZKCBCSA-N", "inchi": "InChI=1S/C35H52O9/c1-17-13-35(27-32(6,43-27)28(39)44-35)42-19-14-31(5)21-8-7-20-29(2,3)22(41-26-25(38)24(37)18(36)15-40-26)9-10-33(20)16-34(21,33)12-11-30(31,4)23(17)19/h8,17-20,22-28,36-39H,7,9-16H2,1-6H3/t17-,18-,19?,20+,22?,23?,24+,25-,26+,27?,28?,30-,31+,32?,33-,34+,35?/m1/s1", "smiles": "C[C@@H]1CC2(OC(O)C3(C)OC23)OC2C[C@@]3(C)C4=CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)C12)CCC(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C"}, {"compound_id": 3218575, "pref_name": "SODIUM BUTANOLATE", "inchikey": "SYXYWTXQFUUWLP-UHFFFAOYSA-N", "smiles": "[Na+].CCCC[O-]"}, {"compound_id": 3458637, "pref_name": "6-[(E)-2-(FURAN-2-YL)ETHENYL]-3-[(2-(MORPHOLIN-1-YL)ETHYL)SULFANYL]-4-[(E)-(4-NITROBENZYLIDENE)AMINO]-1,2,4-TRIAZIN-5(4H)-ONE", "inchikey": "DTGCGEUGEDQCBR-IMWYQZLDSA-N", "inchi": "InChI=1S/C22H24N6O5S/c29-21-20(8-7-19-2-1-12-33-19)24-25-22(34-15-11-26-9-13-32-14-10-26)27(21)23-16-17-3-5-18(6-4-17)28(30)31/h1-8,12,16,22,25H,9-11,13-15H2/b8-7+,23-16+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\N2C(NN=C(\\C=C\\c3occc3)C2=O)SCCN4CCOCC4)cc1"}, {"compound_id": 3244834, "pref_name": "1-IODO-3-PHENYLPROPANE", "inchikey": "RGCKJSPKMTWLLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11I/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2", "smiles": "c1ccc(cc1)CCCI"}, {"compound_id": 3201988, "pref_name": "10-CHLOROANTHRACENE-9-METHANOL", "inchikey": "ABDVUIRYSXXVKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClO/c16-15-12-7-3-1-5-10(12)14(9-17)11-6-2-4-8-13(11)15/h1-8,17H,9H2", "smiles": "OCc1c2ccccc2c(Cl)c2ccccc12"}, {"compound_id": 3429254, "pref_name": "DICHLORODIPHENYLDICHLOROETHYLENE", "inchikey": "UCNVFOCBFJOQAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H", "smiles": "ClC(=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)Cl"}, {"compound_id": 2324634, "pref_name": "DEURUXOLITINIB", "inchikey": "HFNKQEVNSGCOJV-FBXGHSCESA-N", "inchi": "InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1/i1D2,2D2,3D2,4D2", "smiles": "[2H]C1([2H])C([C@@H](CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]"}, {"compound_id": 3247084, "pref_name": "4-[(1E)-PROP-1-EN-1-YL]-4'-PROPYL-1,1'-BI(CYCLOHEXANE)", "inchikey": "IASLDLGGHXYCEO-HWKANZROSA-N", "inchi": "InChI=1S/C18H32/c1-3-5-15-7-11-17(12-8-15)18-13-9-16(6-4-2)10-14-18/h3,5,15-18H,4,6-14H2,1-2H3/b5-3+/t15-,16-,17+,18+", "smiles": "CCCC1CCC(CC1)C1CCC(CC1)C=CC"}, {"compound_id": 3207841, "pref_name": "4-(P-TERT-BUTYLPHENYL)BUTAN-2-OL", "inchikey": "OATMQLUGSMOYRV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-11(15)5-6-12-7-9-13(10-8-12)14(2,3)4/h7-11,15H,5-6H2,1-4H3", "smiles": "OC(C)CCC1=CC=C(C=C1)C(C)(C)C"}, {"compound_id": 3213236, "pref_name": "1-BROMOHEXADECANE", "inchikey": "HNTGIJLWHDPAFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3", "smiles": "BrCCCCCCCCCCCCCCCC"}, {"compound_id": 3436440, "pref_name": "1,4-BIS[5-(N,N-DIETHYLCARBAMOYL)-THIO-4-(M-TOLYL)-1,2,4-TRIAZOL-3-YL]-BUTANE", "inchikey": "SRDXNUIJRTWKDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H42N8O2S2/c1-7-37(8-2)31(41)43-29-35-33-27(39(29)25-17-13-15-23(5)21-25)19-11-12-20-28-34-36-30(44-32(42)38(9-3)10-4)40(28)26-18-14-16-24(6)22-26/h13-18,21-22H,7-12,19-20H2,1-6H3", "smiles": "CCN(CC)C(=O)Sc1nnc(CCCCc2nnc(SC(=O)N(CC)CC)n2c3cccc(C)c3)n1c4cccc(C)c4"}, {"compound_id": 2127994, "pref_name": "RALURIDINE", "inchikey": "WKVDSZYIGHLONN-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H10ClFN2O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3H2,(H,12,15,16)/t5-,6+,7+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](F)[C@@H](CO)O2)cc1Cl"}, {"compound_id": 3450004, "pref_name": "4-MESITYL-1-(METHOXYCARBONYLOXY)-2,2-DIMETHYL-5-OXO-2,5-DIHYDRO-1H-PYRROL-3-YL 3,3-DIMETHYLBUTANOATE", "inchikey": "OKRZZNJADAOETK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31NO6/c1-13-10-14(2)17(15(3)11-13)18-19(29-16(25)12-22(4,5)6)23(7,8)24(20(18)26)30-21(27)28-9/h10-11H,12H2,1-9H3", "smiles": "COC(=O)ON1C(=O)C(=C(OC(=O)CC(C)(C)C)C1(C)C)c2c(C)cc(C)cc2C"}, {"compound_id": 3206934, "pref_name": "3-HYDROXYPHENYLACETIC ACID", "inchikey": "FVMDYYGIDFPZAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)", "smiles": "C1=CC(=CC(=C1)O)CC(=O)O"}, {"compound_id": 3243867, "pref_name": "2'-AZIDO-2'-DEOXYCYTIDINE", "inchikey": "FEOYKPQEERVCAV-RNMRRNDGSA-N", "inchi": "InChI=1/C9H12N6O4/c10-5-1-2-15(9(18)12-5)8-6(13-14-11)7(17)4(3-16)19-8/h1-2,4,6-8,16-17H,3H2,(H2,10,12,18)", "smiles": "[N-]=[N+]=NC1C(O)C(OC1N2C=CC(=NC2=O)N)CO"}, {"compound_id": 3206177, "pref_name": "PECTENOTOXIN 3", "inchikey": "BFHAYPLBUQVNNJ-PRBXMARVSA-N", "inchi": "InChI=1S/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/t27-,28+,29+,31-,32+,33-,34?,35+,36+,37-,38-,39+,40-,42+,43+,44+,45?,46?,47+/m0/s1", "smiles": "C[C@@H]1CCO[C@@]([C@@H]1O)([C@@H]2CC3[C@H](O2)/C=C/C(=C/[C@@H](C[C@]4(CC[C@@H](O4)C56CC[C@@](O5)(C[C@@H](O6)[C@@H]7C(=O)C[C@@](O7)([C@H]([C@@H]8CCC9(O8)CCC[C@H](O9)[C@H](C(=O)O3)C)O)C)C=O)C)C)/C)O"}, {"compound_id": 3261168, "pref_name": "2-CYCLOHEXYLAMINO-1-PHENYLETHANOL", "inchikey": "ISYFTHDLBGNHQW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21NO/c16-14(12-7-3-1-4-8-12)11-15-13-9-5-2-6-10-13/h1,3-4,7-8,13-16H,2,5-6,9-11H2", "smiles": "OC(C=1C=CC=CC1)CNC2CCCCC2"}, {"compound_id": 3458287, "pref_name": "7,8,9,10,11,12-HEXAHYDRO-2-(4-HYDROXYPHENYL)-12-(3,4-DIMETHOXYPHENYL)-[1,2,4]TRIAZOLO[2',3':3,4]PYRIMIDO[6,5-B]QUINOLINE", "inchikey": "QGDODFVKFVRNDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N5O3/c1-33-20-12-9-16(13-21(20)34-2)22-18-5-3-4-6-19(18)28-25-23(22)26-29-24(30-31(26)14-27-25)15-7-10-17(32)11-8-15/h7-14,22,28,32H,3-6H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2C3=C(CCCC3)Nc4ncn5nc(nc5c24)c6ccc(O)cc6"}, {"compound_id": 3438973, "pref_name": "2-(4-OXOBENZO[D][1,2,3]TRIAZIN-3(4H)-YL)-N-PHENYLACETAMIDE", "inchikey": "AHEQZAUGOFYEDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4O2/c20-14(16-11-6-2-1-3-7-11)10-19-15(21)12-8-4-5-9-13(12)17-18-19/h1-9H,10H2,(H,16,20)", "smiles": "O=C(CN1N=Nc2ccccc2C1=O)Nc3ccccc3"}, {"compound_id": 3232049, "pref_name": "HEXANOIC ACID, 6-CHLORO-6-OXO-, ETHYL ESTER", "inchikey": "VEOZBFFLKPBVIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13ClO3/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3", "smiles": "CCOC(=O)CCCCC(=O)Cl"}, {"compound_id": 3226825, "pref_name": "URIDYLYL-(5'<U+2192>3')-INOSINE", "inchikey": "SOQCFECPTXELCM-UHFFFAOYSA-N", "inchi": "InChI=1/C19H23N6O13P/c26-3-7-14(13(30)18(36-7)25-6-22-10-15(25)20-5-21-16(10)31)38-39(33,34)35-4-8-11(28)12(29)17(37-8)24-2-1-9(27)23-19(24)32/h1-2,5-8,11-14,17-18,26,28-30H,3-4H2,(H,33,34)(H,20,21,31)(H,23,27,32)", "smiles": "O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OC3C(O)C(OC3CO)N4C=NC=5C(=O)NC=NC54)C(O)C2O"}, {"compound_id": 3447595, "pref_name": "2-METHYL-1-(1H-PYRROL-2-YL)PENTANE-1,3-DIONE", "inchikey": "PETOAUMZHUFPFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-3-9(12)7(2)10(13)8-5-4-6-11-8/h4-7,11H,3H2,1-2H3", "smiles": "CCC(=O)C(C)C(=O)c1ccc[nH]1"}, {"compound_id": 3442828, "pref_name": "2-PHENYL-3-(6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL)QUINOXALINE", "inchikey": "HFHDHKUGNRMFRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4O/c23-16-11-10-15(21-22-16)18-17(12-6-2-1-3-7-12)19-13-8-4-5-9-14(13)20-18/h1-11H,(H,22,23)", "smiles": "O=C1NN=C(C=C1)c2nc3ccccc3nc2c4ccccc4"}, {"compound_id": 3259470, "pref_name": "MOXIPRAQUINE", "inchikey": "UDXZUNMRLVAEJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38N4O2/c1-20(29)9-13-28-16-14-27(15-17-28)12-6-4-3-5-10-25-23-19-22(30-2)18-21-8-7-11-26-24(21)23/h7-8,11,18-20,25,29H,3-6,9-10,12-17H2,1-2H3", "smiles": "COc1cc(NCCCCCCN2CCN(CCC(C)O)CC2)c3ncccc3c1"}, {"compound_id": 3211166, "pref_name": "VICIANIN", "inchikey": "YYYCJNDALLBNEG-YQCIQBACSA-N", "inchi": "InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1", "smiles": "C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O"}, {"compound_id": 3202963, "pref_name": "1-(TRICHLOROMETHYL)-4-(TRIFLUOROMETHYL)BENZENE", "inchikey": "NTFZDVDWIVFEEI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4Cl3F3/c9-7(10,11)5-1-3-6(4-2-5)8(12,13)14/h1-4H", "smiles": "FC(F)(F)C1=CC=C(C=C1)C(Cl)(Cl)Cl"}, {"compound_id": 3245023, "pref_name": "1,2-CYCLOPENTANEDIONE, 3-ETHYL-", "inchikey": "RRVYBPVLSILURP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3", "smiles": "CCC1CCC(=O)C1=O"}, {"compound_id": 3199595, "pref_name": "(1\u00df,3\u00df,5\u00df)-3-[(6-DEOXY-3-O-METHYL-A-L-TALOPYRANOSYL)OXY]-1,14-DIHYDROXYCARD-20(22)-ENOLIDE", "inchikey": "DKYDBQQIQAPGMH-XGOVAQEESA-N", "inchi": "InChI=1/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-12-17-5-6-21-20(29(17,3)22(31)13-18)7-9-28(2)19(8-10-30(21,28)35)16-11-23(32)37-14-16/h11,15,17-22,24-27,31,33-35H,5-10,12-14H2,1-4H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(O)C(OC)C6O)CC(O)C5(C)C4CCC23C"}, {"compound_id": 3459263, "pref_name": "(5Z)-5-((5-NITROTHIOPHEN-2-YL)METHYLENE)-2-(THIAZOL-2-YLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "LNQGQYZKMOKKDG-ALCCZGGFSA-N", "inchi": "InChI=1S/C11H6N4O3S3/c16-9-7(5-6-1-2-8(20-6)15(17)18)21-11(13-9)14-10-12-3-4-19-10/h1-5H,(H,12,13,14,16)/b7-5-", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\2/S\\C(=N\\c3nccs3)\\NC2=O)s1"}, {"compound_id": 3222184, "pref_name": "2-CHLORO-2-METHYLPROPIONIC ACID", "inchikey": "MYCXCBCDXVFXNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)", "smiles": "CC(C)(Cl)C(=O)O"}, {"compound_id": 3193979, "pref_name": "2-BUTOXYETHYL 4-(4-CHLORO-2-METHYLPHENOXY)BUTYRATE", "inchikey": "JTOPPOKWSSPXIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClO4/c1-3-4-9-20-11-12-22-17(19)6-5-10-21-16-8-7-15(18)13-14(16)2/h7-8,13H,3-6,9-12H2,1-2H3", "smiles": "CCCCOCCOC(=O)CCCOc1c(C)cc(Cl)cc1"}, {"compound_id": 3201671, "pref_name": "BENZENE, 1-BROMO-3-CHLORO-", "inchikey": "JRGGUPZKKTVKOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrCl/c7-5-2-1-3-6(8)4-5/h1-4H", "smiles": "Clc1cc(Br)ccc1"}, {"compound_id": 3223166, "pref_name": "ISOPROPYL DL-METHIONATE HYDROCHLORIDE", "inchikey": "WLUAUPQSKOQURS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO2S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7H,4-5,9H2,1-3H3", "smiles": "[H+].[Cl-].CSCCC(N)C(=O)OC(C)C"}, {"compound_id": 3252419, "pref_name": "2-[[[4-(DIMETHYLAMINO)PHENYL]IMINO]METHYL]-1-ETHYLQUINOLINIUM IODIDE", "inchikey": "KVJKLJUBTXOKEC-UHFFFAOYSA-M", "inchi": "InChI=1/C20H22N3.HI/c1-4-23-19(12-9-16-7-5-6-8-20(16)23)15-21-17-10-13-18(14-11-17)22(2)3;/h5-15H,4H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].N(=CC=1C=CC=2C=CC=CC2[N+]1CC)C3=CC=C(C=C3)N(C)C"}, {"compound_id": 3430161, "pref_name": "2-(2-(4-METHOXYPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-(TRIFLUOROMETHOXY)PHENYL)ACETAMIDE", "inchikey": "ZRMNLMUHKGOSSY-NCELDCMTSA-N", "inchi": "InChI=1S/C20H18F3N3O3S/c1-26-15(12-30-19(26)25-14-3-7-16(28-2)8-4-14)11-18(27)24-13-5-9-17(10-6-13)29-20(21,22)23/h3-10,12H,11H2,1-2H3,(H,24,27)/b25-19+", "smiles": "COc1ccc(cc1)\\N=C/2\\SC=C(CC(=O)Nc3ccc(OC(F)(F)F)cc3)N2C"}, {"compound_id": 3221742, "pref_name": "PROPANE, 1,1,1-TRIETHOXY-", "inchikey": "FGWYWKIOMUZSQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O3/c1-5-9(10-6-2,11-7-3)12-8-4/h5-8H2,1-4H3", "smiles": "CCOC(CC)(OCC)OCC"}, {"compound_id": 3237835, "pref_name": "6-METHYL-1,2,3,5-TETRAHYDRO-S-INDACENE", "inchikey": "AHMSERHYRMNFKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-9-5-12-7-10-3-2-4-11(10)8-13(12)6-9/h5,7-8H,2-4,6H2,1H3", "smiles": "CC1=CC2=C(C1)C=C1CCCC1=C2"}, {"compound_id": 3430245, "pref_name": "2-(2-(2,4-DIMETHYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-(TRIFLUOROMETHOXY)PHENYL)ACETAMIDE", "inchikey": "OYXXUIUTNWMHCR-QOMWVZHYSA-N", "inchi": "InChI=1S/C21H20F3N3O2S/c1-13-4-9-18(14(2)10-13)26-20-27(3)16(12-30-20)11-19(28)25-15-5-7-17(8-6-15)29-21(22,23)24/h4-10,12H,11H2,1-3H3,(H,25,28)/b26-20-", "smiles": "CN1C(=CS/C/1=N\\c2ccc(C)cc2C)CC(=O)Nc3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3449003, "pref_name": "1-BENZYL-3-(HYDROXY(M-TOLYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "GVZAOICDJQLZBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO2/c1-15-7-5-10-17(13-15)19(22)18-11-6-12-21(20(18)23)14-16-8-3-2-4-9-16/h2-5,7-10,13,18-19,22H,6,11-12,14H2,1H3", "smiles": "Cc1cccc(c1)C(O)C2CCCN(Cc3ccccc3)C2=O"}, {"compound_id": 3241995, "pref_name": "DENATONIUM", "inchikey": "ZFQMTVNLDNXRNQ-UHFFFAOYSA-O", "inchi": "InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1", "smiles": "CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1"}, {"compound_id": 3215816, "pref_name": "1,3-DIOXOLANE, 2-(2-PHENYLETHENYL)-", "inchikey": "JQLASNFFJHGQTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7,11H,8-9H2/b7-6+", "smiles": "C1COC(O1)/C=C/c1ccccc1"}, {"compound_id": 3207039, "pref_name": "TRIARATHENE", "inchikey": "JWXZLCFGVKMEEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15ClS/c23-19-13-11-17(12-14-19)21-15-20(16-7-3-1-4-8-16)22(24-21)18-9-5-2-6-10-18/h1-15H", "smiles": "Clc1ccc(cc1)c2sc(c3ccccc3)c(c2)c4ccccc4"}, {"compound_id": 3195518, "pref_name": "ACETAMIDE, N-[4-METHOXY-3-(METHYLAMINO)PHENYL]-", "inchikey": "KHWKGYUMZHRENM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-7(13)12-8-4-5-10(14-3)9(6-8)11-2/h4-6,11H,1-3H3,(H,12,13)", "smiles": "CNc1cc(NC(=O)C)ccc1OC"}, {"compound_id": 3208016, "pref_name": "STAVUDINE", "inchikey": "XNKLLVCARDGLGL-JGVFFNPUSA-N", "inchi": "InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1", "smiles": "Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O"}, {"compound_id": 3436238, "pref_name": "4,4'-(1,3-PHENYLENEBIS(OXY))BIS(METHYLENE)BIS(7-METHYL-2H-CHROMEN-2-ONE)", "inchikey": "UESOFMWITOTDLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22O6/c1-17-6-8-23-19(12-27(29)33-25(23)10-17)15-31-21-4-3-5-22(14-21)32-16-20-13-28(30)34-26-11-18(2)7-9-24(20)26/h3-14H,15-16H2,1-2H3", "smiles": "Cc1ccc2C(=CC(=O)Oc2c1)COc3cccc(OCC4=CC(=O)Oc5cc(C)ccc45)c3"}, {"compound_id": 3233435, "pref_name": "1,2,3,4,6,7-HEXACHLORODIBENZOFURAN", "inchikey": "SNWFMKXFMVHBKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-4-2-1-3-5-7(15)8(16)9(17)10(18)12(5)19-11(3)6(4)14/h1-2H", "smiles": "ClC1=CC=C2C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)=C1Cl"}, {"compound_id": 2126401, "pref_name": "DARINAPARSIN", "inchikey": "JGDXFQORBMPJGR-YUMQZZPRSA-N", "inchi": "InChI=1S/C12H22AsN3O6S/c1-13(2)23-6-8(11(20)15-5-10(18)19)16-9(17)4-3-7(14)12(21)22/h7-8H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1", "smiles": "C[As](C)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O"}, {"compound_id": 3429774, "pref_name": "N-(7-CHLOROQUINOLIN-4-YL)BUTANE-1,4-DIAMINE ", "inchikey": "FIVQKRXTOFYZCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16ClN3/c14-10-3-4-11-12(16-7-2-1-6-15)5-8-17-13(11)9-10/h3-5,8-9H,1-2,6-7,15H2,(H,16,17)", "smiles": "NCCCCNc1ccnc2cc(Cl)ccc12"}, {"compound_id": 3250950, "pref_name": "1-ETHYL-3-METHYLIMIDAZOLIUM", "inchikey": "NJMWOUFKYKNWDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1", "smiles": "CCn1cc[n+](C)c1"}, {"compound_id": 3256234, "pref_name": "(1H,1H-PERFLUOROETHYL)(2H-PERFLUOROETHYL)ETHER", "inchikey": "CWIFAKBLLXGZIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3F7O/c5-2(6)4(10,11)12-1-3(7,8)9/h2H,1H2", "smiles": "FC(F)C(F)(F)OCC(F)(F)F"}, {"compound_id": 3241371, "pref_name": "AZABUTYRONE", "inchikey": "PQLYZHNINGGVMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23FN2O/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19/h5-8,16H,1-4,9-13H2", "smiles": "[H+].[H+].[Cl-].[Cl-].Fc1ccc(cc1)C(=O)CCCN2CCN3CCCC3C2"}, {"compound_id": 3247067, "pref_name": "DL-DIHYDROOROTIC ACID", "inchikey": "UFIVEPVSAGBUSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)", "smiles": "C1C(NC(=O)NC1=O)C(=O)O"}, {"compound_id": 3220594, "pref_name": "5-[[4-CHLORO-2-(3-PHENYL-1,2,4-OXADIAZOL-5-YL)PHENYL]AZO]-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "NUAQEANIKUBDAC-UHFFFAOYSA-N", "inchi": "InChI=1/C21H13ClN6O3/c1-11-15(10-23)19(29)25-20(30)17(11)27-26-16-8-7-13(22)9-14(16)21-24-18(28-31-21)12-5-3-2-4-6-12/h2-9H,1H3,(H2,25,29,30)", "smiles": "N#CC=1C(=O)NC(O)=C(N=NC=2C=CC(Cl)=CC2C3=NC(=NO3)C=4C=CC=CC4)C1C"}, {"compound_id": 3220003, "pref_name": "3-ALLYL-5-[(1-METHYLPYRROLIDIN-2-YLIDENE)ETHYLIDENE]-2-THIOXOOXAZOLIDIN-4-ONE", "inchikey": "MIMXHVDWSFTTPH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2O2S/c1-3-8-15-12(16)11(17-13(15)18)7-6-10-5-4-9-14(10)2/h3,6-7H,1,4-5,8-9H2,2H3", "smiles": "O=C1C(OC(=S)N1CC=C)=CC=C2N(C)CCC2"}, {"compound_id": 3196659, "pref_name": "2,6-DIMETHYLPHENOL", "inchikey": "NXXYKOUNUYWIHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3", "smiles": "Cc1cccc(C)c1O"}, {"compound_id": 3204774, "pref_name": "ETHYL (2S)-2-[(4S)-4-METHYL-2,5-DIOXO-1,3-OXAZOLIDIN-3-YL]-4-PHENYLBUTANOATE", "inchikey": "GFZFELCFSBCPDB-AAEUAGOBSA-N", "inchi": "InChI=1S/C16H19NO5/c1-3-21-15(19)13(10-9-12-7-5-4-6-8-12)17-11(2)14(18)22-16(17)20/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13-/m0/s1", "smiles": "CCOC(=O)[C@H](CCC1=CC=CC=C1)N1[C@@H](C)C(=O)OC1=O"}, {"compound_id": 3257356, "pref_name": "1,4-CYCLOHEXANEDIMETHANOL, DIBENZOATE", "inchikey": "CVPZXHCZKMFVOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24O4/c23-21(19-7-3-1-4-8-19)25-15-17-11-13-18(14-12-17)16-26-22(24)20-9-5-2-6-10-20/h1-10,17-18H,11-16H2/t17-,18+", "smiles": "O=C(OCC1CCC(COC(=O)C2=CC=CC=C2)CC1)C1=CC=CC=C1"}, {"compound_id": 3432873, "pref_name": "4-(4-METHOXYPHENYL)-3,5-BIS(CARBOETHOXY)-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE ", "inchikey": "QCJJMPZWBYORGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO5/c1-6-25-19(22)16-12(3)21-13(4)17(20(23)26-7-2)18(16)14-8-10-15(24-5)11-9-14/h8-11,18,21H,6-7H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OC)cc2)C(=O)OCC)C"}, {"compound_id": 3229340, "pref_name": "N-HYDROXY-BENZIDINE", "inchikey": "VAINAOKETCVWJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O/c13-11-5-1-9(2-6-11)10-3-7-12(14-15)8-4-10/h1-8,14-15H,13H2", "smiles": "c1cc(ccc1c1ccc(cc1)NO)N"}, {"compound_id": 3219741, "pref_name": "BENZOIC ACID, 2-PHENYLACETYL-", "inchikey": "NJXDTGLUPRKMFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c16-14(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(17)18/h1-9H,10H2,(H,17,18)", "smiles": "OC(=O)c1c(cccc1)C(=O)Cc1ccccc1"}, {"compound_id": 3204546, "pref_name": "5-CHLORO-2-(TRIFLUOROMETHYL)ANILINE", "inchikey": "GXMFVMMXHKXSBI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5ClF3N/c8-4-1-2-5(6(12)3-4)7(9,10)11/h1-3H,12H2", "smiles": "FC(F)(F)C1=CC=C(Cl)C=C1N"}, {"compound_id": 3198326, "pref_name": "4-(4-HYDROXY-3-METHOXYPHENYL)-2-BUTANONE", "inchikey": "OJYLAHXKWMRDGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3", "smiles": "COc1cc(CCC(C)=O)ccc1O"}, {"compound_id": 3451753, "pref_name": "N-(2-CHLOROPHENYL)-4-(3-METHOXYPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "LYZFIXJJYUKMHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O3/c1-11-16(18(24)22-15-9-4-3-8-14(15)20)17(23-19(25)21-11)12-6-5-7-13(10-12)26-2/h3-10,17H,1-2H3,(H,22,24)(H2,21,23,25)", "smiles": "COc1cccc(c1)C2NC(=O)NC(=C2C(=O)Nc3ccccc3Cl)C"}, {"compound_id": 3196090, "pref_name": "PENTADECANENITRILE", "inchikey": "KRKQHNVYOWTEQO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-14H2,1H3", "smiles": "N#CCCCCCCCCCCCCCC"}, {"compound_id": 3455253, "pref_name": "4-CINNAMOYL-3-MESITYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "AUTYGGAJZFUHIK-VAWYXSNFSA-N", "inchi": "InChI=1S/C26H26O3/c1-17-15-18(2)22(19(3)16-17)23-24(26(29-25(23)28)13-7-8-14-26)21(27)12-11-20-9-5-4-6-10-20/h4-6,9-12,15-16H,7-8,13-14H2,1-3H3/b12-11+", "smiles": "Cc1cc(C)c(C2=C(C(=O)\\C=C\\c3ccccc3)C4(CCCC4)OC2=O)c(C)c1"}, {"compound_id": 3436077, "pref_name": "5-AMINO-1-(4-OXO-3-PHENYL-3,4-DIHYDROQUINAZOLIN-2-YL)-1H-PYRAZOLE-4-CARBONITRILE", "inchikey": "IHMXGYJHPBBOCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N6O/c19-10-12-11-21-24(16(12)20)18-22-15-9-5-4-8-14(15)17(25)23(18)13-6-2-1-3-7-13/h1-9,11H,20H2", "smiles": "Nc1c(cnn1C2=Nc3ccccc3C(=O)N2c4ccccc4)C#N"}, {"compound_id": 3443055, "pref_name": "7-CHLORO-1-CYCLOPROPYL-6-FLUORO-N'-(4-METHOXYBENZYLIDENE)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "HRUZJGPDSFYDEF-VROXFSQNSA-N", "inchi": "InChI=1S/C21H17ClFN3O3/c1-29-14-6-2-12(3-7-14)10-24-25-21(28)16-11-26(13-4-5-13)19-9-17(22)18(23)8-15(19)20(16)27/h2-3,6-11,13H,4-5H2,1H3,(H,25,28)/b24-10-", "smiles": "COc1ccc(\\C=N/NC(=O)C2=CN(C3CC3)c4cc(Cl)c(F)cc4C2=O)cc1"}, {"compound_id": 3442167, "pref_name": "3-(2,4,6-TRIMETHYLBENZENESELENONYL)-[1,2,4]TRIAZOLE-1-CARBOXYLICACID DIETHYLAMIDE", "inchikey": "LVWJJSOHEGFDEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4O3Se/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)[Se](=O)(=O)c2c(C)cc(C)cc2C"}, {"compound_id": 3447710, "pref_name": "METHYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZOATE", "inchikey": "DYZSIJVHZUPIAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClNO4/c1-22-16(21)12-8-9(6-7-13(12)17)18-14(19)10-4-2-3-5-11(10)15(18)20/h6-8H,2-5H2,1H3", "smiles": "COC(=O)c1cc(ccc1Cl)N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 3450597, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)-6-METHYLPHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "SDMDRGWGKRSJLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17F2N3O5S/c1-8-5-4-6-9(12(8)20-26(22,23)15(16)17)13(21)14-18-10(24-2)7-11(19-14)25-3/h4-7,13,15,20-21H,1-3H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2cccc(C)c2NS(=O)(=O)C(F)F"}, {"compound_id": 3217931, "pref_name": "33-[(E)-1,6-DIHYDROXY-2-METHYLHEX-4-ENYL]-30-ETHYL-12-(2-HYDROXYETHOXYMETHYL)-1,4,7,10,15,19,25,28-OCTAMETHYL-6,9,18,24-TETRAKIS(2-METHYLPROPYL)-3,21-DI(PROPAN-2-YL)-1,4,7,10,13,16,19,22,25,28,31-UNDECAZACYCLOTRITRIACONTANE-2,5,8,11,14,17,20,23,26,29,32-UNDECONE", "inchikey": "JYCRZIQUYSGOPA-OCOZRVBESA-N", "inchi": "InChI=1S/C64H115N11O15/c1-23-44-59(84)69(16)34-50(78)70(17)46(30-36(2)3)57(82)68-51(40(10)11)63(88)71(18)47(31-37(4)5)56(81)65-43(15)55(80)67-45(35-90-29-28-77)60(85)72(19)48(32-38(6)7)61(86)73(20)49(33-39(8)9)62(87)74(21)52(41(12)13)64(89)75(22)53(58(83)66-44)54(79)42(14)26-24-25-27-76/h24-25,36-49,51-54,76-77,79H,23,26-35H2,1-22H3,(H,65,81)(H,66,83)(H,67,80)(H,68,82)/b25-24+", "smiles": "CCC1C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=NC(C)C(=NC(COCCO)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C(C)C/C=C/CO)O)C(=N1)O)O)O)O"}, {"compound_id": 3207116, "pref_name": "2-(4-AMINOPHENYL)-6-METHYLBENZOTHIAZOLE SULFONIC ACID", "inchikey": "KGZUHYIHYBDNLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)", "smiles": "Cc1ccc2nc(sc2c1S(O)(=O)=O)-c1ccc(N)cc1"}, {"compound_id": 3428151, "pref_name": "5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRONAPHTHALEN-1-AMINE ", "inchikey": "YBZJNASHMOQSEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3/c14-12-6-2-3-9-10(12)4-1-5-11(9)13-7-15-8-16-13/h2-3,6-8,11H,1,4-5,14H2,(H,15,16)", "smiles": "Nc1cccc2C(CCCc12)c3c[nH]cn3"}, {"compound_id": 3441743, "pref_name": "1-(4-BROMO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-2-FLUOROPHENYL)-3-(4-CHLOROPHENYL)UREA", "inchikey": "UMJWXXPSWLENCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12BrClF3N5O2/c1-8-25-27(17(29)26(8)15(21)22)14-7-13(12(20)6-11(14)18)24-16(28)23-10-4-2-9(19)3-5-10/h2-7,15H,1H3,(H2,23,24,28)", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(NC(=O)Nc3ccc(Cl)cc3)c(F)cc2Br"}, {"compound_id": 3248766, "pref_name": "PANCRACINE", "inchikey": "JKZMYBLUKAMPKM-XUXIUFHCSA-N", "smiles": "C1[C@@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O"}, {"compound_id": 3217584, "pref_name": "BROMADIOLONE", "inchikey": "OWNRRUFOJXFKCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2", "smiles": "C1=CC=C(C=C1)C(CC(C2=CC=C(C=C2)C3=CC=C(C=C3)Br)O)C4=C(C5=CC=CC=C5OC4=O)O"}, {"compound_id": 3444913, "pref_name": "2-(5-((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)-N-(4-(5-METHYL-1,2,4-OXADIAZOL-3-YL)PHENYL)ACETAMIDE", "inchikey": "ZNJSPVJGUMZFRI-MTJSOVHGSA-N", "inchi": "InChI=1S/C25H17ClN4O4S2/c1-14-27-23(29-34-14)16-4-8-18(9-5-16)28-22(31)13-30-24(32)21(36-25(30)35)12-19-10-11-20(33-19)15-2-6-17(26)7-3-15/h2-12H,13H2,1H3,(H,28,31)/b21-12-", "smiles": "Cc1onc(n1)c2ccc(NC(=O)CN3C(=S)S\\C(=C/c4oc(cc4)c5ccc(Cl)cc5)\\C3=O)cc2"}, {"compound_id": 3251477, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 1-HYDROXY-4-(4-NITROPHENOXY)-", "inchikey": "DBNQZGPCPCXGCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11NO6/c19-16-13-4-2-1-3-12(13)15(9-14(16)17(20)21)24-11-7-5-10(6-8-11)18(22)23/h1-9,19H,(H,20,21)", "smiles": "OC(=O)c1c(O)c2c(cccc2)c(Oc2ccc(cc2)[N+](=O)[O-])c1"}, {"compound_id": 3431725, "pref_name": "N-((2,2-DIPHENYL-1,3-DIOXOLAN-4-YL)METHYL)-N,N-DIMETHYL-2-PHENOXYETHANAMINIUM", "inchikey": "GTHCXFVEFGHMCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30NO3/c1-27(2,18-19-28-24-16-10-5-11-17-24)20-25-21-29-26(30-25,22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,25H,18-21H2,1-2H3/q+1", "smiles": "C[N+](C)(CCOc1ccccc1)CC2COC(O2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3193905, "pref_name": "A-ETHYL-N-HYDROXYBENZENEACETAMIDINE", "inchikey": "LBNGVSCNLKMRNM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O/c1-2-9(10(11)12-13)8-6-4-3-5-7-8/h3-7,9,13H,2H2,1H3,(H2,11,12)", "smiles": "N=C(NO)C(C=1C=CC=CC1)CC"}, {"compound_id": 3447349, "pref_name": "(2AS,3R,5S,5AS,8S,8AR,8BS,9R,10S,12S,13R,14AS,14BR,14CR)DIMETHYL 3-ACETOXY-12-(2,5-DIHYDRO-2-OXO-3-FURANYL)-5-(2-METHYLBUT-2-ENOYLOXY)-8,9,10-TRIHYDROXYHEXADECAHYDRO-9,13-METHANODIFURO[2'',3'',4'':4,4A,5:3',4':L,8A]NAPHTH[2,3-B]-OXOCINE-2A,8-DICARBOXYLATE", "inchikey": "YSVDWAINVZDIKX-OPSJGJFMSA-N", "inchi": "InChI=1S/C35H44O16/c1-8-15(2)25(38)50-20-12-21(49-16(3)36)33(28(40)44-6)13-47-22-23(33)32(20)14-48-34(42,29(41)45-7)27(32)30(4)24(22)51-31(5)18(11-19(37)35(30,31)43)17-9-10-46-26(17)39/h8-9,18-24,27,37,42-43H,10-14H2,1-7H3/b15-8+/t18-,19-,20-,21+,22+,23+,24+,27-,30+,31+,32-,33-,34-,35-/m0/s1", "smiles": "COC(=O)[C@@]1(O)OC[C@@]23[C@H](C[C@@H](OC(=O)C)[C@]4(CO[C@@H]([C@H]5O[C@]6(C)[C@@H](C[C@H](O)[C@]6(O)[C@@]5(C)[C@H]12)C7=CCOC7=O)[C@H]34)C(=O)OC)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3228250, "pref_name": "6-AMINO-4-HYDROXY-5-[[4-[[[4-[(4-HYDROXYPHENYL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "OOVIVLRCIYZYTO-UHFFFAOYSA-N", "inchi": "InChI=1/C29H22N6O6S/c30-25-14-3-18-15-24(42(39,40)41)16-26(37)27(18)28(25)35-34-20-4-1-17(2-5-20)29(38)31-19-6-8-21(9-7-19)32-33-22-10-12-23(36)13-11-22/h1-16,36-37H,30H2,(H,31,38)(H,39,40,41)", "smiles": "O=C(NC1=CC=C(N=NC2=CC=C(O)C=C2)C=C1)C3=CC=C(N=NC4=C(N)C=CC5=CC(=CC(O)=C54)S(=O)(=O)O)C=C3"}, {"compound_id": 3453326, "pref_name": "N-(3,5-DICHLOROPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "WJFZYEJFJGGGRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2O/c1-2-14-13-6-12-9-4-7(10)3-8(11)5-9/h3-6H,2H2,1H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1cc(Cl)cc(Cl)c1"}, {"compound_id": 3237529, "pref_name": "(Z)-2-(8-HEPTADECENYL)-2-IMIDAZOLINE-1-ETHANOL", "inchikey": "WGTDLPBPQKAPMN-KTKRTIGZSA-N", "inchi": "InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,25H,2-8,11-21H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCC1=NCCN1CCO"}, {"compound_id": 3447778, "pref_name": "(6AR,7S,10AR,10BR)-METHYL 7,10A-DIMETHYL-2-OXO-2,4,6,6A,7,8,9,10,10A,10B-DECAHYDRO-1H-BENZO[F]ISOCHROMENE-7-CARBOXYLATE", "inchikey": "GEKLPNFOWRMMMI-IXKJSCDLSA-N", "inchi": "InChI=1S/C17H24O4/c1-16-7-4-8-17(2,15(19)20-3)13(16)6-5-11-10-21-14(18)9-12(11)16/h5,12-13H,4,6-10H2,1-3H3/t12-,13+,16+,17-/m0/s1", "smiles": "COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC(=O)OCC3=CC[C@@H]12"}, {"compound_id": 3449761, "pref_name": "2-(4-(3-ETHYLPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "NTOUSOSQRIGJBI-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H21NO3/c1-3-15-6-5-7-18(14-15)22-17-10-8-16(9-11-17)20-13-12-19-21-4-2/h5-12,14H,3-4,13H2,1-2H3/b19-12+", "smiles": "CCO\\N=C\\COc1ccc(Oc2cccc(CC)c2)cc1"}, {"compound_id": 3235049, "pref_name": "BROMOXYNIL OCTANOATE", "inchikey": "DQKWXTIYGWPGOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3", "smiles": "CCCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N"}, {"compound_id": 3207625, "pref_name": "2-PROPYLOCTAN-1-OL", "inchikey": "FFTPMKGZLYSQAS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O/c1-3-5-6-7-9-11(10-12)8-4-2/h11-12H,3-10H2,1-2H3", "smiles": "OCC(CCC)CCCCCC"}, {"compound_id": 3247609, "pref_name": "1,3,5-TRIAZIN-2-AMINE, 4-ETHOXY-6-METHYL-", "inchikey": "WBYRNUWFQADAPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N4O/c1-3-11-6-9-4(2)8-5(7)10-6/h3H2,1-2H3,(H2,7,8,9,10)", "smiles": "CCOc1nc(N)nc(C)n1"}, {"compound_id": 3437877, "pref_name": "6-(4-CHLOROBENZYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "FSRWQGHKOSHBMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN4O/c17-12-6-4-11(5-7-12)9-22-15-3-1-2-14-13(15)8-18-16-19-10-20-21(14)16/h1-8,10H,9H2", "smiles": "Clc1ccc(COc2cccc3c2cnc4ncnn34)cc1"}, {"compound_id": 3240994, "pref_name": "CARBOPHENOTHION SULFONE", "inchikey": "CBXRYOZUHFXMRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16ClO4PS3/c1-3-15-17(18,16-4-2)19-9-20(13,14)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3", "smiles": "CCO[P](=S)(OCC)SC[S](=O)(=O)c1ccc(Cl)cc1"}, {"compound_id": 3262300, "pref_name": "1,1,1-TRIBUTOXYPENTANE", "inchikey": "YUIXLOBIXABLRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O3/c1-5-9-13-17(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-16H2,1-4H3", "smiles": "CCCCOC(CCCC)(OCCCC)OCCCC"}, {"compound_id": 3451267, "pref_name": "4-N-BUTYL-3,5-BIS(CARBOETHOXY)-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE", "inchikey": "ZGAVXRFBMMMOJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO4/c1-6-9-10-13-14(16(19)21-7-2)11(4)18-12(5)15(13)17(20)22-8-3/h13,18H,6-10H2,1-5H3", "smiles": "CCCCC1C(=C(C)NC(=C1C(=O)OCC)C)C(=O)OCC"}, {"compound_id": 3239425, "pref_name": "NICOTINONITRILE 1-OXIDE", "inchikey": "WOOVSQCALYYUDO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H", "smiles": "N#CC1=CC=C[N+]([O-])=C1"}, {"compound_id": 2320436, "pref_name": "RABUSERTIB", "inchikey": "SYYBDNPGDKKJDU-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1", "smiles": "Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1"}, {"compound_id": 3205382, "pref_name": "3-AZIDOPROPANOIC ACID", "inchikey": "KMRIPEADWGWPEZ-UHFFFAOYSA-O", "inchi": "InChI=1S/C3H5N3O2/c4-6-5-2-1-3(7)8/h4H,1-2H2/p+1", "smiles": "OC(=O)CCN=[N+]=[N-]"}, {"compound_id": 3435098, "pref_name": "(S)-1-((10-BROMO-2,3,6-TRIMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPIPERIDINE-2-CARBOXAMIDE", "inchikey": "OAYSJFKRZQXYJT-DEOSSOPVSA-N", "inchi": "InChI=1S/C28H35BrN2O4/c1-6-30(7-2)28(32)24-10-8-9-13-31(24)17-23-19-12-11-18(33-3)14-20(19)21-15-25(34-4)26(35-5)16-22(21)27(23)29/h11-12,14-16,24H,6-10,13,17H2,1-5H3/t24-/m0/s1", "smiles": "CCN(CC)C(=O)[C@@H]1CCCCN1Cc2c(Br)c3cc(OC)c(OC)cc3c4cc(OC)ccc24"}, {"compound_id": 3451711, "pref_name": "3-CHLORO-4-(2-CHLORO-QUINOLINE-3-YL)-1-(4-NITRO-PHENYL)-AZETIDIN-2-ONE", "inchikey": "HLXWDFOMGZVXTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11Cl2N3O3/c19-15-16(13-9-10-3-1-2-4-14(10)21-17(13)20)22(18(15)24)11-5-7-12(8-6-11)23(25)26/h1-9,15-16H", "smiles": "[O-][N+](=O)c1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3200667, "pref_name": "UVAOL", "inchikey": "XUARCIYIVXVTAE-ZAPOICBTSA-N", "inchi": "InChI=1/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3", "smiles": "OCC12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1"}, {"compound_id": 2321548, "pref_name": "CYCLIZINE HYDROCHLORIDE", "inchikey": "UKPBEPCQTDRZSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2.ClH/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18H,12-15H2,1H3;1H", "smiles": "CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl"}, {"compound_id": 3260442, "pref_name": "4-UNDECANONE, 2-METHYL-", "inchikey": "IEBAJFDSHJYDCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-4-5-6-7-8-9-12(13)10-11(2)3/h11H,4-10H2,1-3H3", "smiles": "CCCCCCCC(=O)CC(C)C"}, {"compound_id": 3247571, "pref_name": "DIETHYL (R*,R*)-(\u00b1)-2,2'-OXYBISPROPIONATE", "inchikey": "RPDMOJMOEXTZSV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O5/c1-5-13-9(11)7(3)15-8(4)10(12)14-6-2/h7-8H,5-6H2,1-4H3", "smiles": "O=C(OCC)C(OC(C(=O)OCC)C)C"}, {"compound_id": 3193000, "pref_name": "DODECYL 2-METHYLACRYLATE", "inchikey": "GMSCBRSQMRDRCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3", "smiles": "CCCCCCCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3440670, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(4-(4-(2,2-DICHLORO-1,1-DIFLUOROETHOXY)PHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "QXYBLEXVMVUMQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15Cl3F3N3OS/c1-11-14(12-6-8-13(9-7-12)32-22(27,28)21(24)25)10-33-18(11)20-29-19(30-31(20)2)17-15(23)4-3-5-16(17)26/h3-10,21H,1-2H3", "smiles": "Cc1c(csc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(OC(F)(F)C(Cl)Cl)cc4"}, {"compound_id": 3235724, "pref_name": "ISOBUTYLAMINE", "inchikey": "KDSNLYIMUZNERS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3", "smiles": "CC(C)CN"}, {"compound_id": 3430219, "pref_name": "2-(2-(3-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "TXOLMKRSGCFDSJ-QOCHGBHMSA-N", "inchi": "InChI=1S/C19H18FN3O2S/c1-23-16(11-18(24)21-14-6-8-17(25-2)9-7-14)12-26-19(23)22-15-5-3-4-13(20)10-15/h3-10,12H,11H2,1-2H3,(H,21,24)/b22-19-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3cccc(F)c3)\\N2C)cc1"}, {"compound_id": 3251954, "pref_name": "[1,1'-BIPHENYL]-4-CARBOXYLIC ACID, 4'-PENTYL-, 4'-CYANO[1,1'-BIPHENYL]-4-YL ESTER", "inchikey": "VQODCFCSVNXBEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H27NO2/c1-2-3-4-5-23-6-10-25(11-7-23)27-14-16-29(17-15-27)31(33)34-30-20-18-28(19-21-30)26-12-8-24(22-32)9-13-26/h6-21H,2-5H2,1H3", "smiles": "CCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3235916, "pref_name": "3-PHENYL-N-((VINYLOXY)CARBONYL)-L-ALANINE", "inchikey": "LMKGVUJKILHRCE-JTQLQIEISA-N", "inchi": "InChI=1S/C12H13NO4/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,16)(H,14,15)/t10-/m0/s1", "smiles": "OC(=O)[C@H](Cc1ccccc1)NC(=O)OC=C"}, {"compound_id": 3258645, "pref_name": "ETIFENIN", "inchikey": "WNIDXAKKFOKNEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)", "smiles": "CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O"}, {"compound_id": 3459481, "pref_name": "4-METHYL-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "CPQITBDBKBUWFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O3S2/c1-10-2-4-11(5-3-10)14(19)18-15(22)17-12-6-8-13(9-7-12)23(16,20)21/h2-9H,1H3,(H2,16,20,21)(H2,17,18,19,22)", "smiles": "Cc1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)N"}, {"compound_id": 3213339, "pref_name": "LEUKOTRIENE B4", "inchikey": "VNYSSYRCGWBHLG-XUOUMLBJSA-N", "inchi": "InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6+,14-10+,15-11+", "smiles": "CCCCC/C=C/CC(O)/C=C/C=C/C=C/C(O)CCCC(O)=O"}, {"compound_id": 3199013, "pref_name": "DIISODECYL PHTHALATE (DIDP)", "inchikey": "ZVFDTKUVRCTHQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3", "smiles": "CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C"}, {"compound_id": 3195431, "pref_name": "WILLARDIINE", "inchikey": "FACUYWPMDKTVFU-BYPYZUCNSA-N", "inchi": "InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1", "smiles": "N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O"}, {"compound_id": 3452887, "pref_name": "(E)-N-(3,4,5-TRIFLUOROPHENYL)CINNAMAMIDE", "inchikey": "QJDMCTRZYNBBEN-VOTSOKGWSA-N", "inchi": "InChI=1S/C15H10F3NO/c16-12-8-11(9-13(17)15(12)18)19-14(20)7-6-10-4-2-1-3-5-10/h1-9H,(H,19,20)/b7-6+", "smiles": "Fc1cc(NC(=O)\\C=C\\c2ccccc2)cc(F)c1F"}, {"compound_id": 3428778, "pref_name": "3-HYDROXY-3-(1H-1,2,4-TRIAZOL-5-YL)PROPYLPHOSPHONIC ACID", "inchikey": "VTQKUPVDPMPYQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N3O4P/c9-4(1-2-13(10,11)12)5-6-3-7-8-5/h3-4,9H,1-2H2,(H,6,7,8)(H2,10,11,12)", "smiles": "OC(CCP(=O)(O)O)c1nc[nH]n1"}, {"compound_id": 3245225, "pref_name": "FUSARIC ACID", "inchikey": "DGMPVYSXXIOGJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)", "smiles": "CCCCc1ccc(nc1)C(=O)O"}, {"compound_id": 3224267, "pref_name": "2-(CHLOROMETHYL)-3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)PYRIDINE HYDROCHLORIDE (1:1)", "inchikey": "CMZBQUWICURDCD-UHFFFAOYSA-N", "smiles": "Cl.Cc1c(OCC(F)(F)F)ccnc1CCl"}, {"compound_id": 3219014, "pref_name": "METAZACHLOR OXA", "inchikey": "PHMHHVKFXZNTKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)", "smiles": "Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C"}, {"compound_id": 2127571, "pref_name": "NOX-100", "inchikey": "IBVJFULICYLKCE-BDVNFPICSA-N", "inchi": "InChI=1S/C8H17NO5S2/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10/h4-7,10-14H,2-3H2,1H3,(H,15,16)/t4-,5+,6+,7+/m0/s1", "smiles": "CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)S"}, {"compound_id": 3227700, "pref_name": "2-(2H-BENZOTRIAZOL-2-YL)-4-METHYL-6-(2-PROPENYL)PHENOL", "inchikey": "YKONWVIRECCMQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O/c1-3-6-12-9-11(2)10-15(16(12)20)19-17-13-7-4-5-8-14(13)18-19/h3-5,7-10,20H,1,6H2,2H3", "smiles": "Cc1cc(CC=C)c(O)c(c1)-n1nc2ccccc2n1"}, {"compound_id": 3458322, "pref_name": "3-(3-(2-HYDROXYETHOXY)-5-METHYL-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YLTHIO)BENZONITRILE", "inchikey": "RPXJUJIBSDAISP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O4S/c1-9-12(19)16-14(20)17(21-6-5-18)13(9)22-11-4-2-3-10(7-11)8-15/h2-4,7,18H,5-6H2,1H3,(H,16,19,20)", "smiles": "CC1=C(Sc2cccc(c2)C#N)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3458243, "pref_name": "(4-BENZYL-PIPERIDIN-1-YL)-[1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL]METHANONE", "inchikey": "FCYLMXNWTALULP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O/c32-27(30-17-13-22(14-18-30)19-21-7-3-1-4-8-21)25-20-31(24-9-5-2-6-10-24)29-26(25)23-11-15-28-16-12-23/h1-12,15-16,20,22H,13-14,17-19H2", "smiles": "O=C(N1CCC(Cc2ccccc2)CC1)c3cn(nc3c4ccncc4)c5ccccc5"}, {"compound_id": 3433804, "pref_name": "5-AMINO-6-(2-FLUOROPHENYLAMINO)-3-(METHYLTHIO)-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "PTTCIMUROQCDSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN6OS/c1-27-16-14-15(25(23-16)11-7-3-2-4-8-11)22-18(24(20)17(14)26)21-13-10-6-5-9-12(13)19/h2-10H,20H2,1H3,(H,21,22)", "smiles": "CSc1nn(c2ccccc2)c3N=C(Nc4ccccc4F)N(N)C(=O)c13"}, {"compound_id": 2122874, "pref_name": "ACYCLOVIR", "inchikey": "MKUXAQIIEYXACX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)", "smiles": "Nc1nc2c(ncn2COCCO)c(=O)[nH]1"}, {"compound_id": 3459223, "pref_name": "9,10-DIOXO-3-(PYRROLIDINE-1-CARBONYL)-9,10-DIHYDROANTHRACENE-1,8-DIYL DIACETATE", "inchikey": "VIIQFLNWFOQSFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO7/c1-12(25)30-17-7-5-6-15-19(17)22(28)20-16(21(15)27)10-14(11-18(20)31-13(2)26)23(29)24-8-3-4-9-24/h5-7,10-11H,3-4,8-9H2,1-2H3", "smiles": "CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(=O)C)c3C(=O)c12)C(=O)N4CCCC4"}, {"compound_id": 3249082, "pref_name": "4-N,N-DIMETHYLAMINO-1-NAPHTHYLISOTHIOCYANATE", "inchikey": "SMZHGTXTWIAKGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2S/c1-15(2)13-8-7-12(14-9-16)10-5-3-4-6-11(10)13/h3-8H,1-2H3", "smiles": "CN(C)c1ccc(N=C=S)c2c1cccc2"}, {"compound_id": 3228406, "pref_name": "DIMETHYL 2,5-DIBROMOTEREPHTHALATE", "inchikey": "QXAFZEQRMJNPLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Br2O4/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4H,1-2H3", "smiles": "COC(=O)c1cc(Br)c(cc1Br)C(=O)OC"}, {"compound_id": 3251330, "pref_name": "BICYCLO[2.2.1]HEPTANE, 1-CHLORO-", "inchikey": "LKMFWORXBTXJNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11Cl/c8-7-3-1-6(5-7)2-4-7/h6H,1-5H2/t6-,7-", "smiles": "ClC12CCC(CC1)C2"}, {"compound_id": 3427186, "pref_name": "5-(4-{3-[4-(4-CYCLOPENTYL-PHENOXY)-2-PROPYL-PHENOXY]-PROPOXY}-PHENYL)-THIAZOLIDINE-2,4-DIONE ", "inchikey": "XKNMPXLJYWBFDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H35NO5S/c1-2-6-25-21-28(38-27-15-9-23(10-16-27)22-7-3-4-8-22)17-18-29(25)37-20-5-19-36-26-13-11-24(12-14-26)30-31(34)33-32(35)39-30/h9-18,21-22,30H,2-8,19-20H2,1H3,(H,33,34,35)", "smiles": "CCCc1cc(Oc2ccc(cc2)C3CCCC3)ccc1OCCCOc4ccc(cc4)C5SC(=O)NC5=O"}, {"compound_id": 3240209, "pref_name": "ISOCHELIDONIN", "inchikey": "UBPAYYJTLBZPSD-OJISFJIHSA-N", "smiles": "CN1CC2=CC3=C(C=C2C4[C@H]1C5=CC6=C(C=C5CC4O)OCO6)OCO3"}, {"compound_id": 3451866, "pref_name": "2-(3-HYDROXYPHENYL)-3-(2-PIPERAZIN-1-YLETHYL)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "WYYAJEPBMDCRNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O2S/c19-13-3-1-2-12(10-13)15-18(14(20)11-21-15)9-8-17-6-4-16-5-7-17/h1-3,10,15-16,19H,4-9,11H2", "smiles": "Oc1cccc(c1)C2SCC(=O)N2CCN3CCNCC3"}, {"compound_id": 3205423, "pref_name": "EUCALYPTIN", "inchikey": "NHMMAMIRMITGRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O5/c1-10-17(21)16-14(20)9-15(12-5-7-13(22-3)8-6-12)24-19(16)11(2)18(10)23-4/h5-9,21H,1-4H3", "smiles": "COc1ccc(cc1)c1cc(=O)c2c(o1)c(C)c(OC)c(C)c2O"}, {"compound_id": 3435440, "pref_name": "N-(2-(2-BENZYLHYDRAZINECARBONYL)-4-BROMO-6-METHYLPHENYL)-3-CHLORO-2,2-DIMETHYLPROPANAMIDE", "inchikey": "FXDVTFJANUHXCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23BrClN3O2/c1-13-9-15(21)10-16(17(13)24-19(27)20(2,3)12-22)18(26)25-23-11-14-7-5-4-6-8-14/h4-10,23H,11-12H2,1-3H3,(H,24,27)(H,25,26)", "smiles": "Cc1cc(Br)cc(C(=O)NNCc2ccccc2)c1NC(=O)C(C)(C)CCl"}, {"compound_id": 3457536, "pref_name": "4-METHOXY-N-(4-METHYLBENZYL)ANILINE", "inchikey": "LNTCVDXWYBHGBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO/c1-12-3-5-13(6-4-12)11-16-14-7-9-15(17-2)10-8-14/h3-10,16H,11H2,1-2H3", "smiles": "COc1ccc(NCc2ccc(C)cc2)cc1"}, {"compound_id": 3242520, "pref_name": "OCTAHYDRO-5,5-DIMETHYLNAPHTHALENE-1-METHANOL", "inchikey": "HRHWYMCEFFZHIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-13(2)8-4-6-11-10(9-14)5-3-7-12(11)13/h10,14H,3-9H2,1-2H3", "smiles": "CC1(C)CCCC2=C1CCCC2CO"}, {"compound_id": 3215192, "pref_name": "LEAD(II) METHANESULFONATE", "inchikey": "LLABTCPIBSAMGS-UHFFFAOYSA-L", "inchi": "InChI=1S/2CH4O3S.Pb/c2*1-5(2,3)4;/h2*1H3,(H,2,3,4);/q;;+2/p-2", "smiles": "[Pb++].CS([O-])(=O)=O.CS([O-])(=O)=O"}, {"compound_id": 3223325, "pref_name": "DISODIUM 4-[2-[2-[2-(DODECYLOXY)ETHOXY]ETHOXY]ETHYL] 2-SULPHONATOSUCCINATE", "inchikey": "DCDGWRWCFLIAOL-UHFFFAOYSA-L", "inchi": "InChI=1/C22H42O10S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-14-30-15-16-31-17-18-32-21(23)19-20(22(24)25)33(26,27)28;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(OCCOCCOCCOCCCCCCCCCCCC)CC(C(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3445779, "pref_name": "(3-(2-CHLOROPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(M-TOLYL)METHANONE", "inchikey": "FKKMBGSWDAUYBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2OS/c1-12-6-5-7-14(10-12)17(22)20-11-13(2)21(18(20)23)16-9-4-3-8-15(16)19/h3-11H,1-2H3", "smiles": "CC1=CN(C(=O)c2cccc(C)c2)C(=S)N1c3ccccc3Cl"}, {"compound_id": 3431715, "pref_name": "(3-(1-(CYCLOPENTYLCARBAMOIL)ETHYL)PHENYL)(PHENYL)METHYLCYCLOPENTYLCARBAMATE ", "inchikey": "XQLNSUYTMDPVAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H34N2O3/c1-19(26(30)28-23-14-5-6-15-23)21-12-9-13-22(18-21)25(20-10-3-2-4-11-20)32-27(31)29-24-16-7-8-17-24/h2-4,9-13,18-19,23-25H,5-8,14-17H2,1H3,(H,28,30)(H,29,31)", "smiles": "CC(C(=O)NC1CCCC1)c2cccc(c2)C(OC(=O)NC3CCCC3)c4ccccc4"}, {"compound_id": 3232542, "pref_name": "4-NITRO-4'-ISOOCTYLDIPHENYL ETHER", "inchikey": "JGJYBIMETXRNKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3/c1-16(2)6-4-3-5-7-17-8-12-19(13-9-17)24-20-14-10-18(11-15-20)21(22)23/h8-16H,3-7H2,1-2H3", "smiles": "CC(C)CCCCCc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3226603, "pref_name": "ISODECYL OLEATE", "inchikey": "ODMZDMMTKHXXKA-QXMHVHEDSA-N", "inchi": "InChI=1S/C28H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28(29)30-26-23-20-17-18-21-24-27(2)3/h11-12,27H,4-10,13-26H2,1-3H3/b12-11-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCCCCCCCC(C)C"}, {"compound_id": 3229822, "pref_name": "CYCLOHEPTANE, BROMO-", "inchikey": "LOXORFRCPXUORP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13Br/c8-7-5-3-1-2-4-6-7/h7H,1-6H2", "smiles": "BrC1CCCCCC1"}, {"compound_id": 3259863, "pref_name": "CLOMAZONE", "inchikey": "KIEDNEWSYUYDSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3", "smiles": "CC1(C)CON(Cc2ccccc2Cl)C1=O"}, {"compound_id": 3253601, "pref_name": "8-QUINOLYL \u00df-D-GLUCOPYRANOSIDURONIC ACID", "inchikey": "DPEGQJDYRIQRHI-DKBOKBLXSA-N", "inchi": "InChI=1/C15H15NO7/c17-10-11(18)13(14(20)21)23-15(12(10)19)22-8-5-1-3-7-4-2-6-16-9(7)8/h1-6,10-13,15,17-19H,(H,20,21)", "smiles": "O=C(O)C1OC(OC=2C=CC=C3C=CC=NC23)C(O)C(O)C1O"}, {"compound_id": 3458514, "pref_name": "(2-BROMO-ETHYL)-(4-CHLORO-BENZOTHIAZOL-2-YL)-AMINE", "inchikey": "IUDIIKTXLMXLQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8BrClN2S/c10-4-5-12-9-13-8-6(11)2-1-3-7(8)14-9/h1-3H,4-5H2,(H,12,13)", "smiles": "Clc1cccc2sc(NCCBr)nc12"}, {"compound_id": 3245176, "pref_name": "PYRAZOLE, 4-AMINO-3,5-DIMETHYL-", "inchikey": "LNVWRBNPXCUYJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3/c1-3-5(6)4(2)8-7-3/h6H2,1-2H3,(H,7,8)", "smiles": "Cc1c(N)c(C)n[nH]1"}, {"compound_id": 3446897, "pref_name": "2-(4-BROMOPHENYL)TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DITHIONE", "inchikey": "LXNKRCQRMCZKJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2", "smiles": "Brc1ccc(cc1)N2C(=S)N3CCCCN3C2=S"}, {"compound_id": 3199138, "pref_name": "4-METHYLPHENYL OCTANOATE", "inchikey": "ALRYNTSLFYRKGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3", "smiles": "CCCCCCCC(=O)Oc1ccc(C)cc1"}, {"compound_id": 3208510, "pref_name": "CIS-4-(1,1-DIMETHYLETHYL)-A-ETHYLCYCLOHEXANEMETHANOL", "inchikey": "MOIDOWNIRCVQFD-FOSCPWQOSA-N", "inchi": "InChI=1/C13H26O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h10-12,14H,5-9H2,1-4H3", "smiles": "OC(CC)C1CCC(CC1)C(C)(C)C"}, {"compound_id": 2126281, "pref_name": "CLINDAMYCIN", "inchikey": "KDLRVYVGXIQJDK-AWPVFWJPSA-N", "inchi": "InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1", "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1"}, {"compound_id": 3251486, "pref_name": "3,3'-(CARBONYLDIIMINO)BIS(4-METHOXYBENZENESULPHONIC) ACID", "inchikey": "JHYBBUAJZBVIRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O9S2/c1-25-13-5-3-9(27(19,20)21)7-11(13)16-15(18)17-12-8-10(28(22,23)24)4-6-14(12)26-2/h3-8H,1-2H3,(H2,16,17,18)(H,19,20,21)(H,22,23,24)", "smiles": "COc1c(NC(=O)Nc2c(OC)ccc(c2)S(=O)(=O)O)cc(cc1)S(=O)(=O)O"}, {"compound_id": 3441401, "pref_name": "1,2-DIALLYLOXYBENZENE", "inchikey": "GZWLFCGQNCRLIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-3-9-13-11-7-5-6-8-12(11)14-10-4-2/h3-8H,1-2,9-10H2", "smiles": "C=CCOc1ccccc1OCC=C"}, {"compound_id": 3254171, "pref_name": "BENZOIC ACID, 2-[4-(1,1-DIMETHYLPROPYL)BENZOYL]-", "inchikey": "TWBTUJMPFAKNMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O3/c1-4-19(2,3)14-11-9-13(10-12-14)17(20)15-7-5-6-8-16(15)18(21)22/h5-12H,4H2,1-3H3,(H,21,22)", "smiles": "CCC(C)(C)c1ccc(cc1)C(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3242788, "pref_name": "2-[2-(2-FLUOROPHENYL)-2-OXOETHYL]PROPANEDINITRILE", "inchikey": "NOUFLZSMHQHSHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7FN2O/c12-10-4-2-1-3-9(10)11(15)5-8(6-13)7-14/h1-4,8H,5H2", "smiles": "Fc1ccccc1C(=O)CC(C#N)C#N"}, {"compound_id": 3431009, "pref_name": "NEPODIN", "inchikey": "DMLHPCALHMPJHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3", "smiles": "CC(=O)c1c(C)cc2cccc(O)c2c1O"}, {"compound_id": 3427202, "pref_name": "TAXOL ANALOGUE ", "inchikey": "CFCVIJYLRRCBFF-MZXODVADSA-N", "inchi": "InChI=1S/C47H50ClNO14/c1-24-31(61-43(57)36(53)35(27-13-9-7-10-14-27)49-41(55)28-17-19-30(48)20-18-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,49,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccc(Cl)cc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3437766, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(PYRIDIN-2-YL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "JWKQXMHLFAXYNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O7S/c1-3-30-19(25)17-15(13-9-5-7-11-21-13)24(23-27)16(14-10-6-8-12-22-14)18(32(17,28)29)20(26)31-4-2/h5-12,15-18H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2ccccn2)c3ccccn3"}, {"compound_id": 3212154, "pref_name": "3,8,9,10,12,13-HEXAHYDROXY-5,6-DIHYDRODIBENZO[BC,EF]CORONENE-1,2-DIONE", "inchikey": "CIBSMSXAOBGLGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H14O8/c31-13-4-8-2-1-7-3-10-18-20(28(36)30(38)27(10)35)9-6-14(32)25(33)11-5-12-19-22(21(13)29(37)26(12)34)16(8)15(7)23(18)24(19)17(9)11/h3-6,31-33,35-36,38H,1-2H2", "smiles": "C1CC2=CC(=C3C4=C2C5=C6C(=C(C=C51)O)C(=O)C7=C(C=C(C8=C7C6=C4C9=C8C(=CC(=C9C3=O)O)O)O)O)O"}, {"compound_id": 3212027, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-TRICOSAOXAHENHEPTACONTANE-1,71-DIOL", "inchikey": "IEXKUCOGQITOPO-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 3454834, "pref_name": "(+)-TRANS-3-HYDROXY-3-(1H-1,2,4-TRIAZOL-3-YL)CYCLOHEXYLPHOSPHONIC ACID ", "inchikey": "YESMZYJHWDFHDH-HTRCEHHLSA-N", "inchi": "InChI=1S/C8H14N3O4P/c12-8(7-9-5-10-11-7)3-1-2-6(4-8)16(13,14)15/h5-6,12H,1-4H2,(H,9,10,11)(H2,13,14,15)/t6-,8-/m1/s1", "smiles": "O[C@@]1(CCC[C@H](C1)P(=O)(O)O)c2nc[nH]n2"}, {"compound_id": 3194029, "pref_name": "KET_M565", "inchikey": "XRVDJJPAVOFCOR-NVQXNPDNSA-N", "inchi": "InChI=1S/C26H30Cl2N4O6/c1-18(34)31-8-10-32(11-9-31)20-3-5-21(6-4-20)36-14-22-15-37-26(38-22,16-30-25(35)13-29-17-33)23-7-2-19(27)12-24(23)28/h2-7,12,17,22H,8-11,13-16H2,1H3,(H,29,33)(H,30,35)/t22-,26-/m0/s1", "smiles": "[H][C@]1(COC2=CC=C(C=C2)N2CCN(CC2)C(C)=O)CO[C@@](CNC(=O)CNC=O)(O1)C1=CC=C(Cl)C=C1Cl"}, {"compound_id": 3432621, "pref_name": "HEXACONAZOLE", "inchikey": "STMIIPIFODONDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3", "smiles": "CCCCC(O)(Cn1cncn1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3449076, "pref_name": "2-(4-CHLORO-2-NITROBENZOYL)-4,5-DIMETHYLCYCLOHEXANE-1,3-DIONE", "inchikey": "NVBSKHNFGFVDQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNO5/c1-7-5-12(18)13(14(19)8(7)2)15(20)10-4-3-9(16)6-11(10)17(21)22/h3-4,6-8,13H,5H2,1-2H3", "smiles": "CC1CC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C1C"}, {"compound_id": 3440220, "pref_name": "5-(2-CHLORO-5-METHYLPHENOXY)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE O-(2-CHLOROTHIAZOL-5-YL)METHYL OXIME", "inchikey": "ZIKMEAOCHPLEED-HCBMXOAHSA-N", "inchi": "InChI=1S/C17H13Cl2F3N4O2S/c1-9-3-4-12(18)13(5-9)28-15-11(14(17(20,21)22)25-26(15)2)7-24-27-8-10-6-23-16(19)29-10/h3-7H,8H2,1-2H3/b24-7+", "smiles": "Cc1ccc(Cl)c(Oc2c(\\C=N\\OCc3cnc(Cl)s3)c(nn2C)C(F)(F)F)c1"}, {"compound_id": 3449557, "pref_name": "PYRIBENCARB", "inchikey": "CRFYLQMIDWBKRT-LPYMAVHISA-N", "inchi": "InChI=1S/C18H20ClN3O3/c1-12-5-4-6-16(21-12)11-25-22-13(2)14-7-8-17(19)15(9-14)10-20-18(23)24-3/h4-9H,10-11H2,1-3H3,(H,20,23)/b22-13+", "smiles": "COC(=O)NCc1cc(ccc1Cl)\\C(=N\\OCc2cccc(C)n2)\\C"}, {"compound_id": 3203728, "pref_name": "CHLORBENSIDE SULFONE", "inchikey": "OWFDXWCBYKXLRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2O2S/c14-11-3-1-10(2-4-11)9-18(16,17)13-7-5-12(15)6-8-13/h1-8H,9H2", "smiles": "ClC1=CC=C(CS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1"}, {"compound_id": 3201397, "pref_name": "2-FLUORO-6-METHOXYBENZONITRILE", "inchikey": "YPMSIWYNTPSPMV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6FNO/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3", "smiles": "N#CC=1C(F)=CC=CC1OC"}, {"compound_id": 3441130, "pref_name": "N-((4-CHLOROPHENYL)(ETHOXYCARBONYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "LCXZZUYXJFXFQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClF2N2O4/c1-2-26-17(25)22(11-8-6-10(18)7-9-11)16(24)21-15(23)14-12(19)4-3-5-13(14)20/h3-9H,2H2,1H3,(H,21,23,24)", "smiles": "CCOC(=O)N(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(Cl)cc2"}, {"compound_id": 3222413, "pref_name": "MYRISTICIN", "inchikey": "BNWJOHGLIBDBOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3", "smiles": "COC1=CC(=CC2=C1OCO2)CC=C"}, {"compound_id": 3235999, "pref_name": "LONAZOLAC", "inchikey": "XVUQHFRQHBLHQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)", "smiles": "OC(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1"}, {"compound_id": 3205817, "pref_name": "2,3,5,6-TETRACHLOROANILINE", "inchikey": "YTDHEFNWWHSXSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl4N/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,11H2", "smiles": "Nc1c(Cl)c(Cl)cc(Cl)c1Cl"}, {"compound_id": 3220574, "pref_name": "CALCIUM L-GLUTAMATE (1:2)", "inchikey": "ZKUDDWCZGPUNQH-MINUCSRNSA-J", "inchi": "InChI=1/2C5H9NO4.Ca.2H/c2*6-3(5(9)10)1-2-4(7)8;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;;/q;;+2;;/p-4/r2C5H9NO4.CaH2/c2*6-3(5(9)10)1-2-4(7)8;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);1H2/q;;+2/p-4", "smiles": "[CaH2].N[C@@H](CCC(=O)[O-])C(=O)[O-].N[C@@H](CCC(=O)[O-])C(=O)[O-]"}, {"compound_id": 3233495, "pref_name": "TRIPHENYLSTIBINE SULPHIDE", "inchikey": "VLSAAACBQLMOTB-UHFFFAOYSA-N", "inchi": "InChI=1/3C6H5.S.Sb/c3*1-2-4-6-5-3-1;;/h3*1-5H;;/rC18H15SSb/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "S=[Sb](c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3457690, "pref_name": "4-((2-CHLOROPHENYLAMINO)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "KBMSLFINHFXTPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O3/c1-22-12-8-6-11(7-9-12)20-15(16(21)23-19-20)10-18-14-5-3-2-4-13(14)17/h2-9,18H,10H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3ccccc3Cl"}, {"compound_id": 2128335, "pref_name": "TAK-915", "inchikey": "AWJSRXUQLSPAOI-CQSZACIVSA-N", "inchi": "InChI=1S/C19H18F4N4O5/c1-30-9-14(10-3-4-15(12(20)5-10)32-19(21,22)23)26-18(29)27-8-16(28)25-13-6-11(31-2)7-24-17(13)27/h3-7,14H,8-9H2,1-2H3,(H,25,28)(H,26,29)/t14-/m1/s1", "smiles": "COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)c(F)c1"}, {"compound_id": 3193240, "pref_name": "4-METHYL-2-PHENYL-2-PENTENAL", "inchikey": "ULRYRAHIBWLZKC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3", "smiles": "CC(C)C=C(C=O)c1ccccc1"}, {"compound_id": 3223179, "pref_name": "3-CARBOXY-1,4-DIMETHYL-1H-PYRROLE-2-ACETIC ACID", "inchikey": "FASPXTNRUAOAGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4/c1-5-4-10(2)6(3-7(11)12)8(5)9(13)14/h4H,3H2,1-2H3,(H,11,12)(H,13,14)", "smiles": "Cn1cc(C)c(C(=O)[O-])c1CC(=O)[O-]"}, {"compound_id": 3210087, "pref_name": "1,3-DIMETHYL-2-NITROBENZENE", "inchikey": "HDFQKJQEWGVKCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3", "smiles": "Cc1cccc(C)c1[N+](=O)[O-]"}, {"compound_id": 2319005, "pref_name": "ST-101", "inchikey": "QZWYXEBIQWJXAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2", "smiles": "O=C1N=C2C=CC=CN2C12Cc1ccccc1C2"}, {"compound_id": 2128529, "pref_name": "TRELAGLIPTIN SUCCINATE", "inchikey": "OGCNTTUPLQTBJI-XFULWGLBSA-N", "inchi": "InChI=1S/C18H20FN5O2.C4H6O4/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20;5-3(6)1-2-4(7)8/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3;1-2H2,(H,5,6)(H,7,8)/t15-;/m1./s1", "smiles": "Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O.O=C(O)CCC(=O)O"}, {"compound_id": 3227055, "pref_name": "4-HEPTANONE", "inchikey": "HCFAJYNVAYBARA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3", "smiles": "CCCC(=O)CCC"}, {"compound_id": 3235370, "pref_name": "C11-ALKYL BENZYL DIMETHYL QUATENARY AMMONIUM", "inchikey": "OVQUVWCFWHMKRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H36N/c1-4-5-6-7-8-9-10-11-15-18-21(2,3)19-20-16-13-12-14-17-20/h12-14,16-17H,4-11,15,18-19H2,1-3H3/q+1", "smiles": "CCCCCCCCCCC[N+](C)(C)Cc1ccccc1"}, {"compound_id": 3201691, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-3-[[4-[[[4-[(2,4-DIAMINOPHENYL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)-", "inchikey": "CJBSTBQSKQOJNB-UHFFFAOYSA-N", "inchi": "InChI=1/C35H28N10O8S2/c36-21-8-15-27(26(37)18-21)43-40-25-13-11-22(12-14-25)39-35(47)19-6-9-24(10-7-19)42-44-32-28(54(48,49)50)16-20-17-29(55(51,52)53)33(34(46)30(20)31(32)38)45-41-23-4-2-1-3-5-23/h1-18,46H,36-38H2,(H,39,47)(H,48,49,50)(H,51,52,53)", "smiles": "O=C(NC1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1)C3=CC=C(N=NC=4C(N)=C5C(O)=C(N=NC=6C=CC=CC6)C(=CC5=CC4S(=O)(=O)O)S(=O)(=O)O)C=C3"}, {"compound_id": 3249678, "pref_name": "BUTYL METHACRYLATE COMPOUND WITH ETHYL ACRYLATE AND METHYL METHACRYLATE (1:1:1)", "inchikey": "UEACAGAHDCQBMV-UHFFFAOYSA-N", "smiles": "CCCCOC(=O)C(=C)C.CCOC(=O)C=C.CC(=C)C(=O)OC"}, {"compound_id": 3197308, "pref_name": "21-HYDROXYPREGN-4-ENE-3,20-DIONE 21-(HYDROGEN SUCCINATE)", "inchikey": "CYWICJWKZPXJSA-UHFFFAOYSA-N", "inchi": "InChI=1/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)", "smiles": "O=C(O)CCC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C"}, {"compound_id": 3242617, "pref_name": "1-OCTEN-3-OL, 3,7-DIMETHYL-", "inchikey": "IUDWWFNDSJRYRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h5,9,11H,1,6-8H2,2-4H3", "smiles": "CC(C)CCCC(C)(O)C=C"}, {"compound_id": 3208946, "pref_name": "NAPHTHALENE, 1,4-DIBROMO-", "inchikey": "IBGUDZMIAZLJNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Br2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H", "smiles": "Brc1c2ccccc2c(Br)cc1"}, {"compound_id": 3245940, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, EICOSYL ESTER", "inchikey": "CFBXDFZIDLWOSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-24(25)23(2)3/h2,4-22H2,1,3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3440091, "pref_name": "4-(ANTHRACEN-9-YL)-5-BENZOYL-6-METHYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "BTFRGXHKRQPWIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N2O2/c1-16-22(25(29)17-9-3-2-4-10-17)24(28-26(30)27-16)23-20-13-7-5-11-18(20)15-19-12-6-8-14-21(19)23/h2-15,24H,1H3,(H2,27,28,30)", "smiles": "CC1=C(C(NC(=O)N1)c2c3ccccc3cc4ccccc24)C(=O)c5ccccc5"}, {"compound_id": 3236174, "pref_name": "6-METHYLBENZOXAZOLE", "inchikey": "SZWNDAUMBWLYOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3", "smiles": "CC1=CC2=C(C=C1)N=CO2"}, {"compound_id": 3219249, "pref_name": "CP-919,230", "inchikey": "NIJPYMIFXMKSQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8F3NO2/c9-8(10,11)14-6-1-2-7(13)5(3-6)4-12/h1-3,13H,4,12H2", "smiles": "c1cc(c(cc1OC(F)(F)F)CN)O"}, {"compound_id": 3452326, "pref_name": "2-(3-(4-CHLOROPHENYL)-2-((2,5-DIMETHOXYBENZYLIDENE)HYDRAZONO)-2,3-DIHYDROTHIAZOL-4-YL)BENZENE-1,4-DIOL", "inchikey": "FWJNDGJSNRQYFA-MUSIHDLKSA-N", "inchi": "InChI=1S/C24H20ClN3O4S/c1-31-19-8-10-23(32-2)15(11-19)13-26-27-24-28(17-5-3-16(25)4-6-17)21(14-33-24)20-12-18(29)7-9-22(20)30/h3-14,29-30H,1-2H3/b26-13+,27-24-", "smiles": "COc1ccc(OC)c(\\C=N\\N=C\\2/SC=C(N2c3ccc(Cl)cc3)c4cc(O)ccc4O)c1"}, {"compound_id": 3252934, "pref_name": "TRIS(3-(TRIFLUOROMETHYL)PHENYL)ANTIMONY", "inchikey": "FYZWFHUZJNROTI-UHFFFAOYSA-N", "inchi": "InChI=1S/3C7H4F3.Sb/c3*8-7(9,10)6-4-2-1-3-5-6;/h3*1-2,4-5H;", "smiles": "FC(F)(F)C1=CC(=CC=C1)[Sb](C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 3253896, "pref_name": "2,4-DICHLOROBENZYL ALCOHOL", "inchikey": "DBHODFSFBXJZNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2", "smiles": "OCc1ccc(Cl)cc1Cl"}, {"compound_id": 2324776, "pref_name": "LAZUVAPAGON", "inchikey": "BKHSWGKGWGWMSM-CCLHPLFOSA-N", "inchi": "InChI=1S/C27H32N4O3/c1-18-15-22(31-13-11-19(2)29-31)9-10-23(18)25(33)30-14-12-27(4,26(34)28-20(3)17-32)16-21-7-5-6-8-24(21)30/h5-11,13,15,20,32H,12,14,16-17H2,1-4H3,(H,28,34)/t20-,27+/m0/s1", "smiles": "Cc1ccn(-c2ccc(C(=O)N3CC[C@@](C)(C(=O)N[C@@H](C)CO)Cc4ccccc43)c(C)c2)n1"}, {"compound_id": 3193820, "pref_name": "THOLLOSIDE", "inchikey": "AZOXLPPOBHVORY-MEYXTMGPSA-N", "smiles": "CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O"}, {"compound_id": 3440501, "pref_name": "(S)-(4-CHLOROPHENYL)(PHENYL)METHANOL", "inchikey": "AJYOOHCNOXWTKJ-ZDUSSCGKSA-N", "inchi": "InChI=1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H/t13-/m0/s1", "smiles": "O[C@@H](c1ccccc1)c2ccc(Cl)cc2"}, {"compound_id": 3122997, "pref_name": "FLORQUINITAU", "inchikey": "KAXAUWZJVWGFDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11FN4/c17-13-2-1-11-8-20-15(7-12(11)16(13)18)21-6-4-10-3-5-19-9-14(10)21/h1-9H,18H2", "smiles": "Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12"}, {"compound_id": 3211937, "pref_name": "2,3,5,6-TETRACHLORO-P-XYLENE", "inchikey": "CTSQZGJZQUVGBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3", "smiles": "Cc1c(Cl)c(Cl)c(C)c(Cl)c1Cl"}, {"compound_id": 3193996, "pref_name": "4-HYDROXY-ALPHA-AMINOACETOPHENONE", "inchikey": "WOXTWTXRXKAZPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5,9H2", "smiles": "Cl.NCC(=O)c1ccc(O)cc1"}, {"compound_id": 3432156, "pref_name": "N-PIPERIDINOBENZAMIDE", "inchikey": "ITNXJLXLFAFOHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O/c15-12(11-7-3-1-4-8-11)13-14-9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,15)", "smiles": "O=C(NN1CCCCC1)c2ccccc2"}, {"compound_id": 3438335, "pref_name": "3-(4-METHOXYPHENYL)-5-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)-4,5-DIHYDROISOXAZOLE", "inchikey": "YRUWGFHMOAEHCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23N3O2/c1-18-25(24-17-23(28-31-24)19-13-15-22(30-2)16-14-19)26(20-9-5-3-6-10-20)29(27-18)21-11-7-4-8-12-21/h3-16,24H,17H2,1-2H3", "smiles": "COc1ccc(cc1)C2=NOC(C2)c3c(C)nn(c4ccccc4)c3c5ccccc5"}, {"compound_id": 3243267, "pref_name": "DIISOBUTYL DISULFIDE", "inchikey": "ONJROLGQWMBXAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18S2/c1-7(2)5-9-10-6-8(3)4/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)CSSCC(C)C"}, {"compound_id": 3214150, "pref_name": "METHYL 2-CHLOROACRYLATE", "inchikey": "AWJZTPWDQYFQPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClO2/c1-3(5)4(6)7-2/h1H2,2H3", "smiles": "COC(=O)C(=C)Cl"}, {"compound_id": 3205693, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, METHYL OCTYL ESTER", "inchikey": "SJMMDRTYFFDPBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O4/c1-3-4-5-6-7-10-13-21-17(19)15-12-9-8-11-14(15)16(18)20-2/h8-9,11-12H,3-7,10,13H2,1-2H3", "smiles": "C(C1=CC=CC=C1C(=O)OCCCCCCCC)(=O)OC"}, {"compound_id": 3252170, "pref_name": "METHYL 4-ACETAMIDO-O-ANISATE", "inchikey": "OERVVBDWGVOBIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-7(13)12-8-4-5-9(11(14)16-3)10(6-8)15-2/h4-6H,1-3H3,(H,12,13)", "smiles": "COC(=O)c1ccc(NC(=O)C)cc1OC"}, {"compound_id": 3242110, "pref_name": "BILIRUBIN ACYL-B-D-GLUCURONIDE (MIXTURE)", "inchikey": "MQRFWGRFUKAJAX-LCNKTQGVSA-N", "inchi": "InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-17(4)22(9-11-30(44)45)28(41-25)15-29-23(18(5)24(40-29)13-26-16(3)21(8-2)37(51)42-26)10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-/t32-,33-,34+,35-,39+/m0/s1", "smiles": "C=CC1=C(C)C(=N/C/1=Cc1c(C)c(CCC(=O)O)c(Cc2c(CCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)c(C)c(/C=C3/C(=C(C=C)C(=N3)O)C)[nH]2)[nH]1)O"}, {"compound_id": 3440025, "pref_name": "2,2'-({5-[2-(4-METHOXYPHENYL)ETHENYL]-3-METHYL-1H-PYRROLE-2,4-DIYL}DICARBONYL)DIHYDRAZINECARBOTHIOAMIDE", "inchikey": "CQCMNGCIRPPFCU-VMPITWQZSA-N", "inchi": "InChI=1S/C18H21N7O3S2/c1-9-13(15(26)22-24-17(19)29)12(21-14(9)16(27)23-25-18(20)30)8-5-10-3-6-11(28-2)7-4-10/h3-8,21H,1-2H3,(H,22,26)(H,23,27)(H3,19,24,29)(H3,20,25,30)/b8-5+", "smiles": "COc1ccc(\\C=C\\c2[nH]c(C(=O)NNC(=S)N)c(C)c2C(=O)NNC(=S)N)cc1"}, {"compound_id": 2318746, "pref_name": "RUBIDIUM CHLORIDE RB 82", "inchikey": "FGDZQCVHDSGLHJ-RYDPDVNUSA-M", "inchi": "InChI=1S/ClH.Rb/h1H;/q;+1/p-1/i;1-3", "smiles": "[82Rb+].[Cl-]"}, {"compound_id": 3448978, "pref_name": "3-(3-CHLOROPHENYL)-1,1-DIMETHYLUREA", "inchikey": "QLQDWOFJALEHSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,13)", "smiles": "CN(C)C(=O)Nc1cccc(Cl)c1"}, {"compound_id": 3209184, "pref_name": "[1,1'-BINAPHTHALENE]-8,8'-DICARBOXYLIC ACID", "inchikey": "XGDAODQNSVFBGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14O4/c23-21(24)17-11-3-7-13-5-1-9-15(19(13)17)16-10-2-6-14-8-4-12-18(20(14)16)22(25)26/h1-12H,(H,23,24)(H,25,26)", "smiles": "OC(=O)c1cccc2cccc(-c3cccc4cccc(C(O)=O)c34)c12"}, {"compound_id": 3239775, "pref_name": "MIRISETRON", "inchikey": "RFXHBILZLMJCSN-JLYLLQBASA-N", "inchi": "InChI=1S/C24H31N3O2/c1-26-18-11-12-19(26)14-16(13-18)25-24(29)21-15-27(17-7-3-2-4-8-17)22-10-6-5-9-20(22)23(21)28/h5-6,9-10,15-19H,2-4,7-8,11-14H2,1H3,(H,25,29)/t16?,18-,19+", "smiles": "CN1[C@H]2CC[C@@H]1CC(C2)NC(=O)C3=CN(C4CCCCC4)c5ccccc5C3=O"}, {"compound_id": 3437632, "pref_name": "1-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)-3-(2-OXOPYRROLIDIN-1-YL)PROPAN-2-YL ETHYLCARBAMATE", "inchikey": "NFSSLGGWOZRXPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32N4O4/c1-3-22-21(27)29-17(16-25-10-6-9-20(25)26)15-23-11-13-24(14-12-23)18-7-4-5-8-19(18)28-2/h4-5,7-8,17H,3,6,9-16H2,1-2H3,(H,22,27)", "smiles": "CCNC(=O)OC(CN1CCN(CC1)c2ccccc2OC)CN3CCCC3=O"}, {"compound_id": 3459147, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(4-HYDROXYPHENYL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "OEFAPXWPXCJYFF-VGOFMYFVSA-N", "inchi": "InChI=1S/C24H19N3O3S/c28-19-12-5-16(6-13-19)7-14-22(29)17-8-10-18(11-9-17)25-23(30)15-31-24-26-20-3-1-2-4-21(20)27-24/h1-14,28H,15H2,(H,25,30)(H,26,27)/b14-7+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1"}, {"compound_id": 2127757, "pref_name": "PEXIDARTINIB", "inchikey": "JGWRKYUXBBNENE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)", "smiles": "FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1"}, {"compound_id": 3195807, "pref_name": "1,4-ANHYDROGLUCITOL", "inchikey": "JNYAEWCLZODPBN-JGWLITMVSA-N", "inchi": "InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1", "smiles": "OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O"}, {"compound_id": 2125983, "pref_name": "BIGUANIDE", "inchikey": "XNCOSPRUTUOJCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)", "smiles": "N=C(N)NC(=N)N"}, {"compound_id": 2123917, "pref_name": "ETHINAMATE", "inchikey": "GXRZIMHKGDIBEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)", "smiles": "C#CC1(OC(N)=O)CCCCC1"}, {"compound_id": 3195770, "pref_name": "4-(CARBOXYMETHOXY)BENZOIC ACID", "inchikey": "LABJFIBQJFPXHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)", "smiles": "OC(=O)COc1ccc(cc1)C(=O)O"}, {"compound_id": 3215450, "pref_name": "[2-(TRIFLUOROMETHYL)PHENYL]GLYCOLIC ACID", "inchikey": "QNVLFHMMPUBIIN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7F3O3/c10-9(11,12)6-4-2-1-3-5(6)7(13)8(14)15/h1-4,7,13H,(H,14,15)", "smiles": "O=C(O)C(O)C=1C=CC=CC1C(F)(F)F"}, {"compound_id": 3202893, "pref_name": "3-HYDROXY-CHLORPROPAMIDE", "inchikey": "RXFPYNAVFFDUJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O4S/c1-2-5-12-10(15)13-18(16,17)7-3-4-8(11)9(14)6-7/h3-4,6,14H,2,5H2,1H3,(H2,12,13,15)", "smiles": "CCCN=C(NS(=O)(=O)c1ccc(c(c1)O)Cl)O"}, {"compound_id": 3257134, "pref_name": "OCTADECADIENYL DIHYDROGEN PHOSPHATE", "inchikey": "OZXHJMFUPFOZLA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h15-18H,2-14H2,1H3,(H2,19,20,21)", "smiles": "O=P(O)(O)OC=CC=CCCCCCCCCCCCCCC"}, {"compound_id": 3208700, "pref_name": "AZIMEXON", "inchikey": "RPZOFMHRRHHDPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N4O/c1-9(2,12-4-6(12)3-10)13-5-7(13)8(11)14/h6-7H,4-5H2,1-2H3,(H2,11,14)", "smiles": "N#CC1N(C1)C(N2CC2C(=O)N)(C)C"}, {"compound_id": 3440987, "pref_name": "(E)-[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YL-PROPYL]-(3-PHENYLALLYL)AMINE", "inchikey": "ADBXGEMXVPYOFX-QPJJXVBHSA-N", "inchi": "InChI=1S/C20H20Cl2N4/c21-18-8-9-19(20(22)11-18)17(13-26-15-24-14-25-26)12-23-10-4-7-16-5-2-1-3-6-16/h1-9,11,14-15,17,23H,10,12-13H2/b7-4+", "smiles": "Clc1ccc(C(CNC\\C=C\\c2ccccc2)Cn3cncn3)c(Cl)c1"}, {"compound_id": 3429148, "pref_name": "3-(1-(4-(DIMETHYLAMINO)BUTYL)-1H-INDOL-3-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE ", "inchikey": "XULMLPZWWAPYHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O2/c1-27(2)14-8-9-15-28-16-19(18-12-6-7-13-20(18)28)21-22(24(30)26-23(21)29)25-17-10-4-3-5-11-17/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H2,25,26,29,30)", "smiles": "CN(C)CCCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c4ccccc14"}, {"compound_id": 3444733, "pref_name": "1-(2,5-DIMETHYLFURAN-3-YL)-3-(3-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "LYACWKFMGYYNQQ-VOTSOKGWSA-N", "inchi": "InChI=1S/C15H14O3/c1-10-8-14(11(2)18-10)15(17)7-6-12-4-3-5-13(16)9-12/h3-9,16H,1-2H3/b7-6+", "smiles": "Cc1oc(C)c(c1)C(=O)\\C=C\\c2cccc(O)c2"}, {"compound_id": 3252637, "pref_name": "EPITETRACYCLINE HYDROCHLORIDE", "inchikey": "MUHBBHLZPHKTTR-HKJHRRLJSA-N", "inchi": "InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13-15,25,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,13?,14?,15+,21+,22-/m0/s1", "smiles": "[Cl-].CN(C)[C@@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(=C(N)/O)C1=O.[H+];Cl.[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O;[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O"}, {"compound_id": 3435821, "pref_name": "2-METHOXY-4-(3-NAPHTHALEN-1-YL-4,5-DIHYDRO-ISOXAZOL-5-YLMETHYL)-PHENYL ACETATE", "inchikey": "JYNFMBPFIYFJFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21NO4/c1-15(25)27-22-11-10-16(13-23(22)26-2)12-18-14-21(24-28-18)20-9-5-7-17-6-3-4-8-19(17)20/h3-11,13,18H,12,14H2,1-2H3", "smiles": "COc1cc(CC2CC(=NO2)c3cccc4ccccc34)ccc1OC(=O)C"}, {"compound_id": 3258893, "pref_name": "SORBETH-6", "inchikey": "VDQWQTYEEJHNSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O12/c19-1-7-25-13-15(27-9-3-21)17(29-11-5-23)18(30-12-6-24)16(28-10-4-22)14-26-8-2-20/h15-24H,1-14H2", "smiles": "OCCOCC(OCCO)C(OCCO)C(OCCO)C(COCCO)OCCO"}, {"compound_id": 3198557, "pref_name": "1,4-DICHLORO-5-NITRONAPHTHALENE", "inchikey": "UFYHMOUUBQRTOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5Cl2NO2/c11-7-4-5-8(12)10-6(7)2-1-3-9(10)13(14)15/h1-5H", "smiles": "[O-][N+](=O)c1cccc2c(Cl)ccc(Cl)c12"}, {"compound_id": 3253748, "pref_name": "CARBIFENE", "inchikey": "NQIZDFMZAXUZCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H34N2O2/c1-4-32-28(25-16-10-6-11-17-25,26-18-12-7-13-19-26)27(31)30(3)23-22-29(2)21-20-24-14-8-5-9-15-24/h5-19H,4,20-23H2,1-3H3", "smiles": "CCOC(C(=O)N(C)CCN(C)CCc1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3215613, "pref_name": "CHROMONE-3-CARBOXALDEHYDE", "inchikey": "FSMYWBQIMDSGQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O3/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-6H", "smiles": "O=Cc1coc2ccccc2c1=O"}, {"compound_id": 3223636, "pref_name": "RGH 0205", "inchikey": "MJINRRBEMOLJAK-DCAQKATOSA-N", "inchi": "InChI=1S/C16H31N7O6/c17-6-2-1-5-10(14(27)23-11(15(28)29)8-12(24)25)22-13(26)9(18)4-3-7-21-16(19)20/h9-11H,1-8,17-18H2,(H,22,26)(H,23,27)(H,24,25)(H,28,29)(H4,19,20,21)/t9-,10-,11-/m0/s1", "smiles": "NCCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(O)=O)C(O)=O"}, {"compound_id": 3199350, "pref_name": "3-CHLORO-2-FLUORO-PROPIONIC ACID METHYL ESTER", "inchikey": "RJKRCTOAJWVFOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6ClFO2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3", "smiles": "COC(=O)C(F)CCl"}, {"compound_id": 2125895, "pref_name": "AZELIRAGON", "inchikey": "KJNNWYBAOPXVJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3", "smiles": "CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1"}, {"compound_id": 2130287, "pref_name": "AZD0328", "inchikey": "OCKIPDMKGPYYJS-ZDUSSCGKSA-N", "inchi": "InChI=1S/C13H16N2O/c1-2-10-8-13(16-12(10)14-5-1)9-15-6-3-11(13)4-7-15/h1-2,5,11H,3-4,6-9H2/t13-/m0/s1", "smiles": "c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2"}, {"compound_id": 3255788, "pref_name": "3-(DECYLOXY)PROPIONITRILE", "inchikey": "VBBZORLTUCTLEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14/h2-10,12-13H2,1H3", "smiles": "CCCCCCCCCCOCCC#N"}, {"compound_id": 2124465, "pref_name": "LEVOCABASTINE HYDROCHLORIDE", "inchikey": "OICFWWJHIMKBCD-VALQNVSPSA-N", "inchi": "InChI=1S/C26H29FN2O2.ClH/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20;/h2-10,19,23H,11-17H2,1H3,(H,30,31);1H/t19-,23-,25-,26-;/m1./s1", "smiles": "C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1.Cl"}, {"compound_id": 3218670, "pref_name": "BENZOIC ACID, 2-[(2-METHYLPHENYL)THIO]-", "inchikey": "YLXSMYHGUVJZLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2S/c1-10-6-2-4-8-12(10)17-13-9-5-3-7-11(13)14(15)16/h2-9H,1H3,(H,15,16)", "smiles": "CC1=CC=CC=C1SC2=CC=CC=C2C(=O)O"}, {"compound_id": 3253703, "pref_name": "2,2,2-TRICHLOROETHYL PHOSPHORODICHLORIDITE", "inchikey": "JDQSRCYXSKTAIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl5OP/c3-2(4,5)1-8-9(6)7/h1H2", "smiles": "ClP(Cl)OCC(Cl)(Cl)Cl"}, {"compound_id": 3212951, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 17 EO", "inchikey": "DEQXCGDOOKFPOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H104O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-56-17-19-58-21-23-60-25-27-62-29-31-64-33-35-66-37-39-68-41-43-70-45-47-72-48-46-71-44-42-69-40-38-67-36-34-65-32-30-63-28-26-61-24-22-59-20-18-57-16-14-52(55)73-50-51(54)49-53/h51,53-54H,2-50H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3228243, "pref_name": "3-NITRO(1,1'-BIPHENYL)-4-OL", "inchikey": "JDDNJJBXFOLPKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H", "smiles": "Oc1ccc(cc1[N+]([O-])=O)-c1ccccc1"}, {"compound_id": 2323740, "pref_name": "TIANEPTINE", "inchikey": "JICJBGPOMZQUBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)", "smiles": "CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O"}, {"compound_id": 3209413, "pref_name": "PERFLUORO-1,2-BIS(PERFLUOROCYCLOHEXYL)ETHANE", "inchikey": "IRMGTABUJBVLKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14F26/c15-1(5(21,22)9(29,30)13(37,38)10(31,32)6(1,23)24)3(17,18)4(19,20)2(16)7(25,26)11(33,34)14(39,40)12(35,36)8(2,27)28", "smiles": "FC(F)(C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3256254, "pref_name": "METHYL METHYLTHIOMETHYL SULPHOXIDE", "inchikey": "OTKFCIVOVKCFHR-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3", "smiles": "O=S(C)CSC"}, {"compound_id": 3194757, "pref_name": "D &AMP", "inchikey": "ZSRQKMRGZAXRSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10I2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,23H,(H,25,26)", "smiles": "OC(=O)c1ccccc1C2=C3C=CC(=O)C(=C3Oc4c(I)c(O)ccc24)I"}, {"compound_id": 3197522, "pref_name": "TRANS-8-(1-METHYLETHYL)-1-OXASPIRO[4.5]DECAN-2-ONE.", "inchikey": "VPSQYLNVIBQLTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-9(2)10-3-6-12(7-4-10)8-5-11(13)14-12/h9-10H,3-8H2,1-2H3/t10-,12?", "smiles": "CC(C)[C@@H]1CCC2(CC1)CCC(=O)O2"}, {"compound_id": 3197601, "pref_name": "POTASSIUM 2-(2,5-DIHYDROXY-4-OCTADECYLPHENYL)-2-METHYLPROPANESULPHONATE", "inchikey": "JVUSYQDCMILMHT-UHFFFAOYSA-M", "inchi": "InChI=1/C28H50O5S.K/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-27(30)25(22-26(24)29)28(2,3)23-34(31,32)33;/h21-22,29-30H,4-20,23H2,1-3H3,(H,31,32,33);/q;+1/p-1", "smiles": "[K+].O=S(=O)([O-])CC(C=1C=C(O)C(=CC1O)CCCCCCCCCCCCCCCCCC)(C)C"}, {"compound_id": 3453751, "pref_name": "ETHYL 1-{5-[4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL]-6-FLUORO BENZOTHIAZOL-2-YLTHIO}ACETATE", "inchikey": "GXKSSFBYPVAECK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13F3N4O3S2/c1-3-25-12(23)6-26-14-19-9-5-10(8(16)4-11(9)27-14)22-15(24)21(13(17)18)7(2)20-22/h4-5,13H,3,6H2,1-2H3", "smiles": "CCOC(=O)CSc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2s1"}, {"compound_id": 3430315, "pref_name": "N-(4-FLUOROBENZYL)-[2-(4-METHANESULFONYLPHENYL)-5-METHYL-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]AMINE ", "inchikey": "LUQJBJOLCWRJMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F4N3O2S/c1-12-17(20(22,23)24)26-19(14-5-9-16(10-6-14)30(2,28)29)27-18(12)25-11-13-3-7-15(21)8-4-13/h3-10H,11H2,1-2H3,(H,25,26,27)", "smiles": "Cc1c(NCc2ccc(F)cc2)nc(nc1C(F)(F)F)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3432438, "pref_name": "CYCLOMORUSIN", "inchikey": "GDQXJMLXEYSICD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3", "smiles": "CC(=CC1Oc2cc(O)ccc2C3=C1C(=O)c4c(O)cc5OC(C)(C)C=Cc5c4O3)C"}, {"compound_id": 3225541, "pref_name": "TETRASODIUM 2-[[4-CHLORO-6-[[3-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]-4-SULPHONATOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]BENZENE-1,4-DISULPHONATE", "inchikey": "OHBPQSSYDJUTSH-UHFFFAOYSA-J", "inchi": "InChI=1/C25H20ClN9O13S4.4Na/c1-12-21(22(36)35(34-12)14-3-5-15(6-4-14)49(37,38)39)33-32-18-10-13(2-8-20(18)52(46,47)48)27-24-29-23(26)30-25(31-24)28-17-11-16(50(40,41)42)7-9-19(17)51(43,44)45;;;;/h2-11,21H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,27,28,29,30,31);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)NC4=CC(=CC=C4S(=O)(=O)[O-])S(=O)(=O)[O-])C5=CC=C(C=C5)S(=O)(=O)[O-]"}, {"compound_id": 3231210, "pref_name": "BENZYL CINNAMATE", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2", "smiles": "O=C(OCC1=CC=CC=C1)C=CC1=CC=CC=C1"}, {"compound_id": 3460438, "pref_name": "7-(5-AMINOPYRIDIN-2-YLOXY)-4-METHYL-2H-CHROMEN-2-ONE", "inchikey": "ULEXOYDFYAXXGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3/c1-9-6-15(18)20-13-7-11(3-4-12(9)13)19-14-5-2-10(16)8-17-14/h2-8H,16H2,1H3", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(N)cn3)ccc12"}, {"compound_id": 3437564, "pref_name": "5-((4-(DIMETHYLAMINO)PHENYLAMINO)((4-ISOBUTYLBENZYL)(6-METHYLHEPTAN-2-YL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "YEXROTKJSIVIGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H49N3O4/c1-23(2)11-10-12-25(5)37(22-27-15-13-26(14-16-27)21-24(3)4)31(30-32(38)40-34(6,7)41-33(30)39)35-28-17-19-29(20-18-28)36(8)9/h13-20,23-25,35H,10-12,21-22H2,1-9H3", "smiles": "CC(C)CCCC(C)N(Cc1ccc(CC(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3)N(C)C"}, {"compound_id": 3211137, "pref_name": "2,2'-(3,5,5-TRIMETHYLHEXYLIDENE)BIS[4,6-DIMETHYLPHENOL]", "inchikey": "RPWDFMGIRPZGTI-UHFFFAOYSA-N", "inchi": "InChI=1/C25H36O2/c1-15-9-18(4)23(26)21(11-15)20(13-17(3)14-25(6,7)8)22-12-16(2)10-19(5)24(22)27/h9-12,17,20,26-27H,13-14H2,1-8H3", "smiles": "OC=1C(=CC(=CC1C(C=2C=C(C=C(C2O)C)C)CC(C)CC(C)(C)C)C)C"}, {"compound_id": 3197546, "pref_name": "1-BUTENE, 2-BROMO-", "inchikey": "HQMXRIGBXOFKIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Br/c1-3-4(2)5/h2-3H2,1H3", "smiles": "CCC(=C)Br"}, {"compound_id": 3258852, "pref_name": "N-ISOPROPYL-P-VINYLPHENETHYLAMINE", "inchikey": "WKEHOEOBHHJZPS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-4-12-5-7-13(8-6-12)9-10-14-11(2)3/h4-8,11,14H,1,9-10H2,2-3H3", "smiles": "C=CC1=CC=C(C=C1)CCNC(C)C"}, {"compound_id": 3214877, "pref_name": "(E)-7A-METHYL-4-((Z)-2-(2-METHYLENECYCLOHEXYLIDENE)ETHYLIDENE)-1-(6-METHYLHEPTAN-2-YL)OCTAHYDRO-1H-INDENE", "inchikey": "FXKMDILIEQILCA-FBIXRVKGSA-N", "smiles": "CC(CCCC(C1CCC2C1(C)CCC/C2=CC=C3CCCCC3=C)C)C"}, {"compound_id": 3458884, "pref_name": "2,2-BIS-(4-AMINO-3-IODO-PHENYL)-INDAN-1,3-DIONE", "inchikey": "CSDVMBLNFREQBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14I2N2O2/c22-15-9-11(5-7-17(15)24)21(12-6-8-18(25)16(23)10-12)19(26)13-3-1-2-4-14(13)20(21)27/h1-10H,24-25H2", "smiles": "Nc1ccc(cc1I)C2(C(=O)c3ccccc3C2=O)c4ccc(N)c(I)c4"}, {"compound_id": 3203087, "pref_name": "PHENOL, 3-METHYL-2,4,6-TRINITRO-", "inchikey": "YYGJRRYSYLLCQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3", "smiles": "Cc1c(cc(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3201981, "pref_name": "BENZONITRILE, 2,3-DIMETHOXY-", "inchikey": "LBXGBNHUNHWYRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,1-2H3", "smiles": "COc1cccc(C#N)c1OC"}, {"compound_id": 3441383, "pref_name": "1-ALLYLOXY-2-PENTOXYBENZENE", "inchikey": "DPINFFUWEMYMJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-3-5-8-12-16-14-10-7-6-9-13(14)15-11-4-2/h4,6-7,9-10H,2-3,5,8,11-12H2,1H3", "smiles": "CCCCCOc1ccccc1OCC=C"}, {"compound_id": 3454908, "pref_name": "4-PROPYL-2,6,7-TRIOXA-L-PHOSPHABICYCLO[2.2.2]OCTANE 1-SULFIDE", "inchikey": "TVWURRDFHQMXFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13O3PS/c1-2-3-7-4-8-11(12,9-5-7)10-6-7/h2-6H2,1H3", "smiles": "CCCC12COP(=S)(OC1)OC2"}, {"compound_id": 3449312, "pref_name": "N1-(4-(DIFLUOROMETHOXY)-2-METHYLPHENYL)-3-IODO-N2-ISOPROPYLPHTHALAMIDE", "inchikey": "HZSRROHCHQAAAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19F2IN2O3/c1-10(2)23-18(26)16-13(5-4-6-14(16)22)17(25)24-15-8-7-12(9-11(15)3)27-19(20)21/h4-10,19H,1-3H3,(H,23,26)(H,24,25)", "smiles": "CC(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OC(F)F)cc2C"}, {"compound_id": 3223931, "pref_name": "3-{2-[4-(6-FLUORO-1,2-BENZOXAZOL-3-YL)PIPERIDIN-1-YL]ETHYL}-2-METHYL-4-OXO-6,7,8,9-TETRAHYDRO-4H-PYRIDO[1,2-A]PYRIMIDIN-9-YL HEXADECANOATE", "inchikey": "VOMKSBFLAZZBOW-UUWRZZSWSA-N", "inchi": "InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3/t34-/m1/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O"}, {"compound_id": 3215865, "pref_name": "2,4-DICYCLOPENTYLPHENOL", "inchikey": "IGXUCIAXEPFJAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O/c17-16-10-9-14(12-5-1-2-6-12)11-15(16)13-7-3-4-8-13/h9-13,17H,1-8H2", "smiles": "Oc1c(cc(cc1)C1CCCC1)C1CCCC1"}, {"compound_id": 3240449, "pref_name": "2-BUTENEDIOIC ACID, 2-METHYL-, (2E)-", "inchikey": "HNEGQIOMVPPMNR-NSCUHMNNSA-N", "inchi": "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+", "smiles": "CC(=CC(=O)O)C(=O)O"}, {"compound_id": 3450662, "pref_name": "1-[(6-CHLOROPYRIDIN-3-YL)METHYL]PIPERAZINE-2,3-DIONE 3-O-METHYLOXIME", "inchikey": "SLNCTQCXEXOORY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClN4O2/c1-18-15-10-11(17)16(5-4-13-10)7-8-2-3-9(12)14-6-8/h2-3,6H,4-5,7H2,1H3,(H,13,15)", "smiles": "CO\\N=C/1\\NCCN(Cc2ccc(Cl)nc2)C1=O"}, {"compound_id": 3196463, "pref_name": "2,2,4,6,6-PENTAMETHYLHEPTANE-4-THIOL", "inchikey": "CXUHLUIXDGOURI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26S/c1-10(2,3)8-12(7,13)9-11(4,5)6/h13H,8-9H2,1-7H3", "smiles": "CC(C)(C)CC(C)(S)CC(C)(C)C"}, {"compound_id": 3441421, "pref_name": "1-ETHOXY-3-PROPOXYBENZENE", "inchikey": "YXGYCJYOGCLHFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-3-8-13-11-7-5-6-10(9-11)12-4-2/h5-7,9H,3-4,8H2,1-2H3", "smiles": "CCCOc1cccc(OCC)c1"}, {"compound_id": 3449208, "pref_name": "(+)-HAEDOXAN E", "inchikey": "LTIJMDPZLSFIAW-TWXITMFISA-N", "inchi": "InChI=1S/C31H30O12/c1-33-12-27-28(16-3-5-20-23(7-16)39-14-37-20)43-26-10-22(34-2)18(9-25(26)42-27)29-19-11-35-30(31(19,32)13-36-29)41-17-4-6-21-24(8-17)40-15-38-21/h3-10,19,27-30,32H,11-15H2,1-2H3/t19-,27-,28-,29-,30-,31-/m1/s1", "smiles": "COC[C@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5ccc6OCOc6c5)OC[C@H]34)c(OC)cc2O[C@@H]1c7ccc8OCOc8c7"}, {"compound_id": 3449186, "pref_name": "1-ALLYLOXY-3-ALLYLOXYBENZENE", "inchikey": "AZJYGOOYSJQPLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-3-8-13-11-6-5-7-12(10-11)14-9-4-2/h3-7,10H,1-2,8-9H2", "smiles": "C=CCOc1cccc(OCC=C)c1"}, {"compound_id": 3451766, "pref_name": "3,3'-(3,3'-METHYLENEBIS(3,1-PHENYLENE)BIS(AZAN-1-YL-1-YLIDENE))DIINDOLIN-2-ONE", "inchikey": "VKQVGCBCGJPFMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H20N4O2/c34-28-26(22-11-1-3-13-24(22)32-28)30-20-9-5-7-18(16-20)15-19-8-6-10-21(17-19)31-27-23-12-2-4-14-25(23)33-29(27)35/h1-14,16-17H,15H2,(H,30,32,34)(H,31,33,35)", "smiles": "O=C1Nc2ccccc2/C/1=N\\c3cccc(Cc4cccc(c4)\\N=C/5\\C(=O)Nc6ccccc56)c3"}, {"compound_id": 3446894, "pref_name": "METHYL 2-(2-CHLORO-4-FLUORO-5-(3-THIOXOTETRAHYDRO-[1,3,4]THIADIAZOLO[3,4-A]PYRIDAZIN-1(3H)-YLIDENEAMINO)PHENYLTHIO)ACETATE", "inchikey": "QKAKQVQVRZNCMP-JXAWBTAJSA-N", "inchi": "InChI=1S/C15H15ClFN3O2S3/c1-22-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(23)25-14/h6-7H,2-5,8H2,1H3/b18-14-", "smiles": "COC(=O)CSc1cc(\\N=C\\2/SC(=S)N3CCCCN23)c(F)cc1Cl"}, {"compound_id": 3248401, "pref_name": "4-FLUOROPHENYL 4-CHLOROBENZOATE", "inchikey": "QFOOQWZABMLXPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClFO2/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8H", "smiles": "Fc1ccc(OC(=O)c2ccc(Cl)cc2)cc1"}, {"compound_id": 3458947, "pref_name": "2-(E)-(4-METHYL)BENZYLIDENE-6-(N-METHYL-N-(P-TOLYL)AMINOMETHYL)CYCLOHEXANONE", "inchikey": "VATWTLCAFKQAIS-HMMYKYKNSA-N", "inchi": "InChI=1S/C23H27NO/c1-17-7-11-19(12-8-17)15-20-5-4-6-21(23(20)25)16-24(3)22-13-9-18(2)10-14-22/h7-15,21H,4-6,16H2,1-3H3/b20-15+", "smiles": "CN(CC1CCC\\C(=C/c2ccc(C)cc2)\\C1=O)c3ccc(C)cc3"}, {"compound_id": 3245174, "pref_name": "SULPHURYL DICHLORIDE", "inchikey": "YBBRCQOCSYXUOC-UHFFFAOYSA-N", "inchi": "InChI=1/Cl2O2S/c1-5(2,3)4", "smiles": "O=S(=O)(Cl)Cl"}, {"compound_id": 3205009, "pref_name": "TRANS-OCT-2-ENE", "inchikey": "ILPBINAXDRFYPL-HWKANZROSA-N", "inchi": "InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3", "smiles": "CCCCCC=CC"}, {"compound_id": 3228311, "pref_name": "7-HEXADECENAL, (7Z)-", "inchikey": "BLJFSPZWKBTYHR-KTKRTIGZSA-N", "inchi": "InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,16H,2-8,11-15H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCC=O"}, {"compound_id": 3447758, "pref_name": "N-[2-(4-PHENYL-5-METHYLBENZOTHIAZOLYL)]-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "SDEYDMAFTHDUBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O2S2/c1-12-2-9-19-17(10-12)23-21(27-19)13-3-5-14(6-4-13)22-20(26)16-8-7-15(24)11-18(16)25/h2-11,24-25H,1H3,(H,22,26)", "smiles": "Cc1ccc2sc(nc2c1)c3ccc(NC(=S)c4ccc(O)cc4O)cc3"}, {"compound_id": 2319922, "pref_name": "(R)-MELPHALAN", "inchikey": "SGDBTWWWUNNDEQ-GFCCVEGCSA-N", "inchi": "InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m1/s1", "smiles": "N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O"}, {"compound_id": 3219603, "pref_name": "7-METHOXYRESORUFIN", "inchikey": "KNYYMGDYROYBRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO3/c1-16-9-3-5-11-13(7-9)17-12-6-8(15)2-4-10(12)14-11/h2-7H,1H3", "smiles": "COc1ccc2c(c1)oc1cc(=O)ccc1n2"}, {"compound_id": 3214332, "pref_name": "QUINDOXIN", "inchikey": "CKIHZSGJPSDCNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H", "smiles": "c1ccc2c(c1)n(cc[n+]2=O)[O-]"}, {"compound_id": 3202289, "pref_name": "CYCLOHEXYLAMINE", "inchikey": "PAFZNILMFXTMIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2", "smiles": "NC1CCCCC1"}, {"compound_id": 2124952, "pref_name": "PERMETHRIN", "inchikey": "RLLPVAHGXHCWKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3", "smiles": "CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1"}, {"compound_id": 3429306, "pref_name": "3-(4-METHOXYBENZOFURAN-5-YL)-5-PHENYL-4,5-DIHYDROISOXAZOLE", "inchikey": "USHIACGOJWXTMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO3/c1-20-18-13(7-8-16-14(18)9-10-21-16)15-11-17(22-19-15)12-5-3-2-4-6-12/h2-10,17H,11H2,1H3", "smiles": "COc1c(ccc2occc12)C3=NOC(C3)c4ccccc4"}, {"compound_id": 3430239, "pref_name": "N-(4-METHOXYPHENYL)-2-(3-METHYL-2-(M-TOLYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "TZKTVDHVVBVWMF-XDOYNYLZSA-N", "inchi": "InChI=1S/C20H21N3O2S/c1-14-5-4-6-16(11-14)22-20-23(2)17(13-26-20)12-19(24)21-15-7-9-18(25-3)10-8-15/h4-11,13H,12H2,1-3H3,(H,21,24)/b22-20-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3cccc(C)c3)\\N2C)cc1"}, {"compound_id": 3209273, "pref_name": "CHLORPRAZOPHOS", "inchikey": "ZCMOTOWEBLMCEO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15ClN3O3PS/c1-4-16-19(20,17-5-2)18-11-9(12)10-13-7-6-8(3)15(10)14-11/h6-7H,4-5H2,1-3H3", "smiles": "S=P(OC1=NN2C(N=CC=C2C)=C1Cl)(OCC)OCC"}, {"compound_id": 3460777, "pref_name": "(Z)-2-((5-OXO-4-(4-(TRIFLUOROMETHYL)PHENYL)-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)-3-PHENYLACRYLONITRILE", "inchikey": "YEKDBJGSUKNODX-GXDHUFHOSA-N", "inchi": "InChI=1S/C18H12F3N5O/c19-18(20,21)15-6-8-16(9-7-15)26-17(27)25(23-24-26)12-14(11-22)10-13-4-2-1-3-5-13/h1-10H,12H2/b14-10+", "smiles": "FC(F)(F)c1ccc(cc1)N2N=NN(C\\C(=C\\c3ccccc3)\\C#N)C2=O"}, {"compound_id": 3456718, "pref_name": "METHYL 4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBOXYLATE", "inchikey": "GRMTYYKDYIMDBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO4S/c1-8-15-12(13(20-8)14(16)19-4)9-5-6-10(17-2)11(7-9)18-3/h5-7H,1-4H3", "smiles": "COC(=O)c1sc(C)nc1c2ccc(OC)c(OC)c2"}, {"compound_id": 3249224, "pref_name": "3-AMINO-7-[(2-HYDROXY-1-NAPHTHYL)AZO]-2,8-DIMETHYL-5-PHENYLPHENAZINIUM CHLORIDE", "inchikey": "SCMDRBZEIUMBBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C30H23N5O.ClH/c1-18-14-25-27(16-23(18)31)35(21-9-4-3-5-10-21)28-17-24(19(2)15-26(28)32-25)33-34-30-22-11-7-6-8-20(22)12-13-29(30)36;/h3-17H,1-2H3,(H2,31,33,36);1H", "smiles": "[Cl-].OC=1C=CC=2C=CC=CC2C1N=NC3=CC4=C(N=C5C=C(C(N)=CC5=[N+]4C=6C=CC=CC6)C)C=C3C"}, {"compound_id": 3447643, "pref_name": "CAPITATIN", "inchikey": "AIMIIOGSQMPDDU-GLKDLLASSA-N", "inchi": "InChI=1S/C24H28O9/c1-13-19(32-15(3)26)20(27)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-19H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,19+,22+,23-,24+/m1/s1", "smiles": "C[C@@H]1[C@H](OC(=O)C)C(=O)[C@]2(COC(=O)C)[C@H](CCC[C@]23CO3)[C@@]14C[C@H](OC4=O)c5cocc5"}, {"compound_id": 3213685, "pref_name": "4-AMINO-M-CRESOL", "inchikey": "QGNGOGOOPUYKMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3", "smiles": "Cc1cc(O)ccc1N"}, {"compound_id": 3433844, "pref_name": "CARBOSULFAN", "inchikey": "JLQUFIHWVLZVTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3", "smiles": "CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12"}, {"compound_id": 3238489, "pref_name": "N-(3-((3-PHENYLPROPYL)AMINO)PHENYL)ACETAMIDE", "inchikey": "WAWKQABTSMQFSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O/c1-14(20)19-17-11-5-10-16(13-17)18-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13,18H,6,9,12H2,1H3,(H,19,20)", "smiles": "CC(=O)Nc1cc(NCCCc2ccccc2)ccc1"}, {"compound_id": 3215134, "pref_name": "C13 ALCOHOL, 5 EO, 6 PO", "inchikey": "VGMWLYJCIHDDFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H84O12/c1-8-9-10-11-12-13-14-15-16-17-18-20-47-30-36(2)49-32-38(4)51-34-40(6)53-35-41(7)52-33-39(5)50-31-37(3)48-29-28-46-27-26-45-25-24-44-23-22-43-21-19-42/h36-42H,8-35H2,1-7H3", "smiles": "CCCCCCCCCCCCCOCC(C)OCC(C)OCC(OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCO)C"}, {"compound_id": 3193276, "pref_name": "1-[(3,7-DIMETHYLOCTYL)OXY]-1-METHOXYDECANE", "inchikey": "DKWLTGSORMOOAT-UHFFFAOYSA-N", "inchi": "InChI=1/C21H44O2/c1-6-7-8-9-10-11-12-16-21(22-5)23-18-17-20(4)15-13-14-19(2)3/h19-21H,6-18H2,1-5H3", "smiles": "O(C)C(OCCC(C)CCCC(C)C)CCCCCCCCC"}, {"compound_id": 3198720, "pref_name": "7-HYDROXY-GLICLAZIDE", "inchikey": "JMHDCYDSYHLATB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O4S/c1-10-2-4-14(5-3-10)23(21,22)17-15(20)16-18-8-11-6-13(19)7-12(11)9-18/h2-5,11-13,19H,6-9H2,1H3,(H2,16,17,20)", "smiles": "Cc1ccc(cc1)S(=O)(=O)NC(=NN1CC2CC(CC2C1)O)O"}, {"compound_id": 3226662, "pref_name": "PENTAKIS(BROMOMETHYL)BENZENE", "inchikey": "IVNSAUPBGDNDGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11Br5/c12-2-7-1-8(3-13)10(5-15)11(6-16)9(7)4-14/h1H,2-6H2", "smiles": "BrCC=1C=C(C(=C(C1CBr)CBr)CBr)CBr"}, {"compound_id": 3221232, "pref_name": "ETHYL SARIN (AGENT GE)", "inchikey": "KXKAXOZWSFAJTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12FO2P/c1-4-9(6,7)8-5(2)3/h5H,4H2,1-3H3", "smiles": "CC[P](F)(=O)OC(C)C"}, {"compound_id": 3437922, "pref_name": "N-(2,5-DICHLOROPHENYLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "LWPMGZCXSYNHKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2N2OS/c1-5(14)12-9(15)13-8-4-6(10)2-3-7(8)11/h2-4H,1H3,(H2,12,13,14,15)", "smiles": "CC(=O)NC(=S)Nc1cc(Cl)ccc1Cl"}, {"compound_id": 3458818, "pref_name": "(E)-2-HYDROXY-4-METHYL-N'-(2-NITROBENZYLIDENE)BENZOHYDRAZIDE", "inchikey": "MCQMPVGZUQUIQP-CXUHLZMHSA-N", "inchi": "InChI=1S/C15H13N3O4/c1-10-6-7-12(14(19)8-10)15(20)17-16-9-11-4-2-3-5-13(11)18(21)22/h2-9,19H,1H3,(H,17,20)/b16-9+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2ccccc2[N+](=O)[O-])c(O)c1"}, {"compound_id": 3193818, "pref_name": "1-[2-(2-HYDROXYETHOXY)ETHOXY]DODECAN-2-OL", "inchikey": "XAKJPEDIIFHZPU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34O4/c1-2-3-4-5-6-7-8-9-10-16(18)15-20-14-13-19-12-11-17/h16-18H,2-15H2,1H3", "smiles": "OCCOCCOCC(O)CCCCCCCCCC"}, {"compound_id": 2323766, "pref_name": "NABIXIMOLS", "inchikey": "SSNHGLKFJISNTR-DYSNNVSPSA-N", "inchi": "InChI=1S/2C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,16-17,22H,5-10H2,1-4H3;11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t16-,17-;17-,18+/m10/s1", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O.CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21"}, {"compound_id": 3226996, "pref_name": "PRO-DIAZEPAM", "inchikey": "LTKOVYBBGBGKTA-SFHVURJKSA-N", "inchi": "InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1", "smiles": "CN(C(=O)CNC(=O)[C@@H](N)CCCCN)c1ccc(Cl)cc1C(=O)c2ccccc2"}, {"compound_id": 3240303, "pref_name": "2,6-DICHLOROPYRIDIN-3-OL", "inchikey": "CDDCESLWCVAQMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Cl2NO/c6-4-2-1-3(9)5(7)8-4/h1-2,9H", "smiles": "Oc1c(Cl)nc(Cl)cc1"}, {"compound_id": 3222907, "pref_name": "(S)-3-PHENYLPIPERIDINE", "inchikey": "NZYBILDYPCVNMU-LLVKDONJSA-N", "inchi": "InChI=1S/C11H15N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-3,5-6,11-12H,4,7-9H2/t11-/m1/s1", "smiles": "C1CNC[C@@H](C1)c1ccccc1"}, {"compound_id": 3459441, "pref_name": "(E)-N'-(2-FLUOROBENZYLIDENE)-2-((4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETOHYDRAZIDE", "inchikey": "KWJFNCHVXDWAMA-AFUMVMLFSA-N", "inchi": "InChI=1S/C22H17FN6OS/c23-19-9-5-4-6-17(19)14-25-26-20(30)15-31-22-28-27-21(16-10-12-24-13-11-16)29(22)18-7-2-1-3-8-18/h1-14H,15H2,(H,26,30)/b25-14+", "smiles": "Fc1ccccc1\\C=N\\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4"}, {"compound_id": 3257939, "pref_name": "[(P-DODECYLPHENOXY)METHYL]OXIRANE", "inchikey": "MSWONMWDQHSVIY-UHFFFAOYSA-N", "inchi": "InChI=1/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)22-17-21-18-23-21/h13-16,21H,2-12,17-18H2,1H3", "smiles": "O(C1=CC=C(C=C1)CCCCCCCCCCCC)CC2OC2"}, {"compound_id": 3261973, "pref_name": "THIOUREA, N-(3,5-DICHLOROPHENYL)-N'-ETHYL-", "inchikey": "KBSQIULBCVRQEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2S/c1-2-12-9(14)13-8-4-6(10)3-7(11)5-8/h3-5H,2H2,1H3,(H2,12,13,14)", "smiles": "CCNC(=S)NC1=CC(=CC(=C1)Cl)Cl"}, {"compound_id": 3426854, "pref_name": "DODECANOL", "inchikey": "LQZZUXJYWNFBMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3", "smiles": "CCCCCCCCCCCCO"}, {"compound_id": 3218244, "pref_name": "DIHYDRO-5-(5-METHOXY-1,5-DIMETHYLHEXYL)FURAN-2(3H)-ONE", "inchikey": "BZWMNDPUJKKIEE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O3/c1-10(11-7-8-12(14)16-11)6-5-9-13(2,3)15-4/h10-11H,5-9H2,1-4H3", "smiles": "O=C1OC(CC1)C(C)CCCC(OC)(C)C"}, {"compound_id": 3221121, "pref_name": "2-[[1-METHYL-4-(1-METHYLVINYL)CYCLOHEXYL]OXY]ETHANOL", "inchikey": "UQTMBTZRKQJQJA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-10(2)11-4-6-12(3,7-5-11)14-9-8-13/h11,13H,1,4-9H2,2-3H3", "smiles": "OCCOC1(C)CCC(C(=C)C)CC1"}, {"compound_id": 3246578, "pref_name": "GLYCEROL 4-AMINOBENZOATE", "inchikey": "DNWWTEIXNIQRQP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-9(5-12)6-13/h1-4,9,12-13H,5-6,11H2", "smiles": "O=C(OC(CO)CO)C1=CC=C(N)C=C1"}, {"compound_id": 3238483, "pref_name": "1,1,1,2,3,3,3-HEPTAFLUORO-2-((TRIFLUOROVINYL)OXY)PROPANE", "inchikey": "BJURIXFNPBYZNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F10O/c6-1(7)2(8)16-3(9,4(10,11)12)5(13,14)15", "smiles": "FC(F)=C(F)OC(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3218438, "pref_name": "2-METHYL-6-METHYLIDENEOCT-7-EN-2-YL ACETATE", "inchikey": "DCXXKSXLKWAZNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3", "smiles": "CC(=O)OC(C)(C)CCCC(=C)C=C"}, {"compound_id": 3436976, "pref_name": "3-{2-[4-(4-NITRO-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-5-PHENYL-OXAZOLIDINE-2,4-DIONE", "inchikey": "PXVHGFIFWDBSPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O5/c26-20-19(16-4-2-1-3-5-16)30-21(27)24(20)15-12-22-10-13-23(14-11-22)17-6-8-18(9-7-17)25(28)29/h1-9,19H,10-15H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N2CCN(CCN3C(=O)OC(C3=O)c4ccccc4)CC2"}, {"compound_id": 3217641, "pref_name": "1-AZIRIDINECARBOXAMIDE, N,N'-(METHYLENEDI-4,1-PHENYLENE)BIS-", "inchikey": "XECQDYXJWMHGBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4O2/c24-18(22-9-10-22)20-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)21-19(25)23-11-12-23/h1-8H,9-13H2,(H,20,24)(H,21,25)", "smiles": "O=C(Nc1ccc(Cc2ccc(NC(=O)N3CC3)cc2)cc1)N1CC1"}, {"compound_id": 3243747, "pref_name": "SODIUM BIS[3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-HYDROXYBENZENESULPHONAMIDATO(2-)]COBALTATE(1-)", "inchikey": "JXVMIQRDJCJQSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N5O4S/c1-10-15(16(23)21(20-10)11-5-3-2-4-6-11)19-18-13-9-12(26(17,24)25)7-8-14(13)22/h2-9,22-23H,1H3,(H2,17,24,25)", "smiles": "[Na+].[Co+3].Cc1nn(c2ccccc2)c([O-])c1N=Nc3cc(ccc3[O-])[S](N)(=O)=O.Cc4nn(c5ccccc5)c([O-])c4N=Nc6cc(ccc6[O-])[S](N)(=O)=O;[Co+3].[H+].Cc1nn(c2ccccc2)c([O-])c1N=Nc3cc(ccc3[O-])[S](N)(=O)=O.Cc4nn(c5ccccc5)c([O-])c4N=Nc6cc(ccc6[O-])[S](N)(=O)=O"}, {"compound_id": 3256911, "pref_name": "DIMETHIPIN", "inchikey": "PHVNLLCAQHGNKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4S2/c1-5-6(2)12(9,10)4-3-11(5,7)8/h3-4H2,1-2H3", "smiles": "CC1=C(C)S(=O)(=O)CCS1(=O)=O"}, {"compound_id": 3209634, "pref_name": "3-HYDROXY-2-NAPHTHANILIDE", "inchikey": "JFGQHAHJWJBOPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO2/c19-16-11-13-7-5-4-6-12(13)10-15(16)17(20)18-14-8-2-1-3-9-14/h1-11,19H,(H,18,20)", "smiles": "Oc1cc2ccccc2cc1C(=O)Nc1ccccc1"}, {"compound_id": 3446692, "pref_name": "2-IMINO-3-(4-(4-NITROPHENYL)THIAZOL-2-YL)THIAZOLIDIN-4-ONE", "inchikey": "HSWKWEIJHNYTOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N4O3S2/c13-11-15(10(17)6-20-11)12-14-9(5-21-12)7-1-3-8(4-2-7)16(18)19/h1-5,13H,6H2", "smiles": "[O-][N+](=O)c1ccc(cc1)c2csc(n2)N3C(=N)SCC3=O"}, {"compound_id": 3249244, "pref_name": "BIS[13-HYDROXY-7-[2-(2-HYDROXYPROPOXY)-1-METHYLETHOXY]-1,5,9-TRIMETHYL-3,6,8,11-TETRAOXA-7-PHOSPHATETRADEC-1-YL][2-(2-HYDROXYPROPOXY)-1-METHYLETHYL]PHOSPHINE", "inchikey": "AKMQCIVYHBOGHO-UHFFFAOYSA-N", "inchi": "InChI=1/C42H89O18P3/c1-29(43)15-48-20-34(6)55-62(56-35(7)21-49-16-30(2)44)59-38(10)24-53-27-41(13)61(40(12)26-52-19-33(5)47)42(14)28-54-25-39(11)60-63(57-36(8)22-50-17-31(3)45)58-37(9)23-51-18-32(4)46/h29-47H,15-28H2,1-14H3", "smiles": "OC(C)COCC(OP(OC(C)COCC(O)C)OC(C)COCC(P(C(C)COCC(O)C)C(C)COCC(OP(OC(C)COCC(O)C)OC(C)COCC(O)C)C)C)C"}, {"compound_id": 3200522, "pref_name": "ARSENOCHOLINE", "inchikey": "ORLOBEXOFQEWFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14AsO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1", "smiles": "C[As+](C)(C)CCO"}, {"compound_id": 3258763, "pref_name": "2-ANTHRACENESULFONIC ACID, 4-[[4-(ACETYLMETHYLAMINO)-2-SULFOPHENYL]AMINO]-1-AMINO-9,10-DIHYDRO-9,10-DIOXO-, DISODIUM SALT", "inchikey": "ZOESAMNEZGSOPU-UHFFFAOYSA-L", "inchi": "InChI=1S/C23H19N3O9S2.2Na/c1-11(27)26(2)12-7-8-15(17(9-12)36(30,31)32)25-16-10-18(37(33,34)35)21(24)20-19(16)22(28)13-5-3-4-6-14(13)23(20)29;;/h3-10,25H,24H2,1-2H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].CC(=O)CNc1cc(c(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)[O-])cc1)S(=O)(=O)[O-]"}, {"compound_id": 3238173, "pref_name": "PREDNISOLONE 21-(3-SODIUM-SULPHOBENZOATE)", "inchikey": "RWFZSORKWFPGNE-UHFFFAOYSA-M", "inchi": "InChI=1/C28H32O9S.Na/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36;/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36);/q;+1/p-1/rC28H31NaO9S/c1-26-10-8-18(30)13-17(26)6-7-20-21-9-11-28(34,27(21,2)14-22(31)24(20)26)23(32)15-37-25(33)16-4-3-5-19(12-16)39(35,36)38-29/h3-5,8,10,12-13,20-22,24,31,34H,6-7,9,11,14-15H2,1-2H3", "smiles": "CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COC(=O)c5cccc(c5)S(=O)(=O)O[Na]"}, {"compound_id": 3435009, "pref_name": "2,6-DIFLUORO-N-(6-(2,4,6-TRICHLOROPHENOXY)PYRIDAZIN-3-YLCARBAMOYL)BENZAMIDE", "inchikey": "MHLYCIRHMZSRSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H9Cl3F2N4O3/c19-8-6-9(20)16(10(21)7-8)30-14-5-4-13(26-27-14)24-18(29)25-17(28)15-11(22)2-1-3-12(15)23/h1-7H,(H2,24,25,26,28,29)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Oc3c(Cl)cc(Cl)cc3Cl)nn2"}, {"compound_id": 3218023, "pref_name": "DITHIOCARBAZIC ACID, COMPOUND WITH HYDRAZINE (1:1)", "inchikey": "KFHUWANHHNTMEK-UHFFFAOYSA-N", "inchi": "InChI=1/CH4N2S2.H4N2/c2-3-1(4)5;1-2/h2H2,(H2,3,4,5);1-2H2", "smiles": "S=C(S)NN.NN"}, {"compound_id": 3194419, "pref_name": "NIFEKALANT", "inchikey": "RVEPSTCKQMTZNS-LVZFUZTISA-N", "inchi": "InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,25H,3-4,9-14H2,1-2H3/b20-17+", "smiles": "CN1C(=O)C=C(NCCN(CCO)CCCc2ccc(cc2)[N+]([O-])=O)N(C)C1=O"}, {"compound_id": 3227190, "pref_name": "1,2,3,4-TETRAHYDROANTHRACENE", "inchikey": "XBDYBAVJXHJMNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-2,5-6,9-10H,3-4,7-8H2", "smiles": "C1CCc2cc3ccccc3cc2C1"}, {"compound_id": 3439937, "pref_name": "N-(2-HYDROXYETHYL)-N-METHYLCINNAMAMIDE", "inchikey": "MVYSFTMDEDUZMU-BQYQJAHWSA-N", "inchi": "InChI=1S/C12H15NO2/c1-13(9-10-14)12(15)8-7-11-5-3-2-4-6-11/h2-8,14H,9-10H2,1H3/b8-7+", "smiles": "CN(CCO)C(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3431311, "pref_name": "ARICINE", "inchikey": "DTDADHMBRZKXSC-GKASHWOUSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17-,20-/m0/s1", "smiles": "COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12"}, {"compound_id": 3237531, "pref_name": "2,2-BIS(HYDROXYMETHYL)BUTYL OCTANOATE", "inchikey": "VTXXMYYOSSNAFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O4/c1-3-5-6-7-8-9-13(17)18-12-14(4-2,10-15)11-16/h15-16H,3-12H2,1-2H3", "smiles": "CCCCCCCC(=O)OCC(CC)(CO)CO"}, {"compound_id": 3197328, "pref_name": "2,4-DIOXOPYRROLIDINE-1-ACETAMIDE", "inchikey": "JPVVDKWRORWDAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h1-3H2,(H2,7,10)", "smiles": "NC(=O)CN1CC(=O)CC1=O"}, {"compound_id": 3249540, "pref_name": "N,N-DIETHYLCYCLOHEXYLAMINE", "inchikey": "CIXSDMKDSYXUMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N/c1-3-11(4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3", "smiles": "CCN(CC)C1CCCCC1"}, {"compound_id": 3222893, "pref_name": "ACETIC ACID 2-OXO-2H-PYRIDIN-1-YL ESTER", "inchikey": "UJUSOQVPBUMWBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-6(9)11-8-5-3-2-4-7(8)10/h2-5H,1H3", "smiles": "CC(=O)On1ccccc1=O"}, {"compound_id": 3231124, "pref_name": "2,6-DIETHOXYBENZONITRILE", "inchikey": "LYAUUADPQLFBTG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO2/c1-3-13-10-6-5-7-11(14-4-2)9(10)8-12/h5-7H,3-4H2,1-2H3", "smiles": "N#CC=1C(OCC)=CC=CC1OCC"}, {"compound_id": 3215404, "pref_name": "N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-4-(2-METHOXYETHOXY)-5-[[2-(2-METHOXYETHOXY)ETHYL]AMINO]PHENYL]ACETAMIDE", "inchikey": "JPBIQFJXZOMMDH-UHFFFAOYSA-N", "inchi": "InChI=1/C22H27ClN6O9/c1-14(30)25-17-12-19(24-4-5-37-8-6-35-2)21(38-9-7-36-3)13-18(17)26-27-22-16(23)10-15(28(31)32)11-20(22)29(33)34/h10-13,24H,4-9H2,1-3H3,(H,25,30)", "smiles": "O=C(NC=1C=C(NCCOCCOC)C(OCCOC)=CC1N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C"}, {"compound_id": 3248353, "pref_name": "1-OCTADECANAMINIUM, N,N-DIMETHYL-N-OCTADECYL-, SALT WITH 4,4'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS[AZO(2-ACETYL-1-OXO-2,1-ETHANEDIYL)IMINO]]BIS[BENZENESULFONIC ACID]", "inchikey": "IDQCEYSISIPVMF-UHFFFAOYSA-L", "inchi": "InChI=1S/2C38H80N.C32H26Cl2N6O10S2/c2*1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-17(41)29(31(43)35-21-5-9-23(10-6-21)51(45,46)47)39-37-27-13-3-19(15-25(27)33)20-4-14-28(26(34)16-20)38-40-30(18(2)42)32(44)36-22-7-11-24(12-8-22)52(48,49)50/h2*5-38H2,1-4H3;3-16,29-30H,1-2H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50)/q2*+1;/p-2", "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CC(=O)C(C(=O)NC1=CC=C(C=C1)S(=O)(=O)[O-])N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=C(C=C4)S(=O)(=O)[O-])Cl)Cl"}, {"compound_id": 3253841, "pref_name": "1,2,4-TRIMETHOXYBENZENE", "inchikey": "AGIQIOSHSMJYJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3", "smiles": "COc1ccc(OC)c(OC)c1"}, {"compound_id": 3193123, "pref_name": "N2-[[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULPHONYL]-L-ASPARAGINE", "inchikey": "LRBOEWHGZIFPKV-LBPRGKRZSA-N", "inchi": "InChI=1/C16H19N3O5S/c1-19(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)18-12(16(21)22)9-15(17)20/h3-8,12,18H,9H2,1-2H3,(H2,17,20)(H,21,22)", "smiles": "O=C(O)C(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)CC(=O)N"}, {"compound_id": 3457755, "pref_name": "5-METHOXY-1'-((TETRAHYDRO-2H-PYRAN-2-YL)METHYL)-2H-SPIRO[FURO[2,3-C]PYRIDINE-3,3'-INDOLIN]-2'-ONE", "inchikey": "HSKFKYVDOPZTIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O4/c1-25-19-10-16-18(11-22-19)27-13-21(16)15-7-2-3-8-17(15)23(20(21)24)12-14-6-4-5-9-26-14/h2-3,7-8,10-11,14H,4-6,9,12-13H2,1H3", "smiles": "COc1cc2c(OCC23C(=O)N(CC4CCCCO4)c5ccccc35)cn1"}, {"compound_id": 3214820, "pref_name": "DISODIUM 7-ACETAMIDO-4-HYDROXY-3-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "ZHWGTFYFZCBLSP-UHFFFAOYSA-L", "inchi": "InChI=1/C20H19N3O11S3.2Na/c1-12(24)21-14-5-6-17-13(9-14)10-18(36(28,29)30)19(20(17)25)23-22-15-3-2-4-16(11-15)35(26,27)8-7-34-37(31,32)33;;/h2-6,9-11,25H,7-8H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=CC(=C3)S(=O)(=O)CCOS(=O)(=O)[O-])C2O)S(=O)(=O)[O-])C"}, {"compound_id": 3230857, "pref_name": "1,2,3-PROPANETRIYL TRIS(2-HEXYLDECANOATE)", "inchikey": "BXDHVEPMDVSCOF-UHFFFAOYSA-N", "inchi": "InChI=1/C51H98O6/c1-7-13-19-25-28-34-39-45(37-31-22-16-10-4)49(52)55-43-48(57-51(54)47(41-33-24-18-12-6)42-36-30-27-21-15-9-3)44-56-50(53)46(38-32-23-17-11-5)40-35-29-26-20-14-8-2/h45-48H,7-44H2,1-6H3", "smiles": "O=C(OCC(OC(=O)C(CCCCCC)CCCCCCCC)COC(=O)C(CCCCCC)CCCCCCCC)C(CCCCCC)CCCCCCCC"}, {"compound_id": 3450999, "pref_name": "2-OXO-2H-CHROMEN-6-YL ACETATE", "inchikey": "YJFWQQFBOFHFLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O4/c1-7(12)14-9-3-4-10-8(6-9)2-5-11(13)15-10/h2-6H,1H3", "smiles": "CC(=O)Oc1ccc2OC(=O)C=Cc2c1"}, {"compound_id": 3236330, "pref_name": "3,5-BIS(PHENYLMETHOXY)BENZOIC ACID", "inchikey": "DHQIBPUGSWVDOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O4/c22-21(23)18-11-19(24-14-16-7-3-1-4-8-16)13-20(12-18)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,22,23)", "smiles": "OC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1"}, {"compound_id": 3456985, "pref_name": "2-(3,4-DIFLUORO-BENZYLSULFANYL)-4-FLUORO-BENZOTHIAZOLE", "inchikey": "JRFGKKAWWBBFMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8F3NS2/c15-9-5-4-8(6-11(9)17)7-19-14-18-13-10(16)2-1-3-12(13)20-14/h1-6H,7H2", "smiles": "Fc1ccc(CSc2nc3c(F)cccc3s2)cc1F"}, {"compound_id": 3228653, "pref_name": "4-((4-AMINOPHENYL)AZO)-5-METHYL-2-METHOXYANILINE", "inchikey": "DBENZRUFCCLWPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O/c1-9-7-12(16)14(19-2)8-13(9)18-17-11-5-3-10(15)4-6-11/h3-8H,15-16H2,1-2H3/b18-17-", "smiles": "COc1cc(N=Nc2ccc(N)cc2)c(C)cc1N"}, {"compound_id": 3428389, "pref_name": "5-(4-(2-(1-(4-(PYRIDIN-3-YL)PHENYL)ETHYLIDENEAMINOOXY)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "YAZFIPQSBZHREQ-OGLMXYFKSA-N", "inchi": "InChI=1S/C25H23N3O4S/c1-17(19-6-8-20(9-7-19)21-3-2-12-26-16-21)28-32-14-13-31-22-10-4-18(5-11-22)15-23-24(29)27-25(30)33-23/h2-12,16,23H,13-15H2,1H3,(H,27,29,30)/b28-17+", "smiles": "C\\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\\c3ccc(cc3)c4cccnc4"}, {"compound_id": 3212915, "pref_name": "MISOPROSTOL", "inchikey": "OJLOPKGSLYJEMD-URPKTTJQSA-N", "inchi": "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1", "smiles": "CCCCC(C)(O)CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC"}, {"compound_id": 3213355, "pref_name": "CLENTIAZEM", "inchikey": "GYKFWCDBQAFCLJ-RTWAWAEBSA-N", "inchi": "InChI=1S/C22H25ClN2O4S/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3/h5-10,13,20-21H,11-12H2,1-4H3/t20-,21+/m1/s1", "smiles": "COc1ccc(cc1)[C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O"}, {"compound_id": 2132662, "pref_name": "TORCETRAPIB", "inchikey": "CMSGWTNRGKRWGS-NQIIRXRSSA-N", "inchi": "InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1", "smiles": "CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC"}, {"compound_id": 3442162, "pref_name": "(S)-2,3,6,7-TETRAMETHOXY-10,10A,11,12,13,15-HEXAHYDRO-9HPHENANTHRO[9,10-E]PYRROLO[1,2-A][1,4]DIAZEPINE", "inchikey": "SWXYZMSGBZGXRW-AWEZNQCLSA-N", "inchi": "InChI=1S/C24H28N2O4/c1-27-20-8-15-16-9-21(28-2)23(30-4)11-18(16)24-19(17(15)10-22(20)29-3)13-26-7-5-6-14(26)12-25-24/h8-11,14,25H,5-7,12-13H2,1-4H3/t14-/m0/s1", "smiles": "COc1cc2c3CN4CCC[C@H]4CNc3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 3224013, "pref_name": "(Z)-1-(1-ETHOXYETHOXY)-3,7-DIMETHYLOCTA-2,6-DIENE", "inchikey": "XJMAAOIVFHDJAK-RAXLEYEMSA-N", "inchi": "InChI=1/C14H26O2/c1-6-15-14(5)16-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3", "smiles": "CCOC(C)OCC=C(C)/CCC=C(C)C"}, {"compound_id": 2126486, "pref_name": "DIPYRONE", "inchikey": "LVWZTYCIRDMTEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)", "smiles": "Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C"}, {"compound_id": 2127647, "pref_name": "OSI-027", "inchikey": "JROFGZPOBKIAEW-HAQNSBGRSA-N", "inchi": "InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)/t11-,12-", "smiles": "COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12"}, {"compound_id": 3442261, "pref_name": "[2-14C]-CYMOXANIL", "inchikey": "XERJKGMBORTKEO-FVEHQIPISA-N", "inchi": "InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+/i6+2", "smiles": "CCNC(=O)N[14C](=O)\\C(=N\\OC)\\C#N"}, {"compound_id": 3433262, "pref_name": "2-ETHOXYETHYL 2-CYANO-4-METHYL-3-((6-MORPHOLINOPYRIDAZIN-3-YL)METHYLAMINO)PENT-2-ENOATE", "inchikey": "RDOLLEOVMIMHTC-ZPHPHTNESA-N", "inchi": "InChI=1S/C20H29N5O4/c1-4-27-11-12-29-20(26)17(13-21)19(15(2)3)22-14-16-5-6-18(24-23-16)25-7-9-28-10-8-25/h5-6,15,22H,4,7-12,14H2,1-3H3/b19-17-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(nn1)N2CCOCC2)\\C(C)C)\\C#N"}, {"compound_id": 3228042, "pref_name": "2-METHOXY-5-METHYLPHENOL", "inchikey": "IFNDEOYXGHGERA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3", "smiles": "COc1ccc(C)cc1O"}, {"compound_id": 3458427, "pref_name": "3-((3-(3-AMINOBENZYL)-4-BENZYL-5-HYDROXY-2-OXO-6-PHENETHYLTETRAHYDROPYRIMIDIN-1(2H)-YL)METHYL)BENZAMIDE", "inchikey": "DOGRITFNUGZZKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H36N4O3/c35-29-16-8-14-27(20-29)23-38-31(21-25-11-5-2-6-12-25)32(39)30(18-17-24-9-3-1-4-10-24)37(34(38)41)22-26-13-7-15-28(19-26)33(36)40/h1-16,19-20,30-32,39H,17-18,21-23,35H2,(H2,36,40)", "smiles": "NC(=O)c1cccc(CN2C(CCc3ccccc3)C(O)C(Cc4ccccc4)N(Cc5cccc(N)c5)C2=O)c1"}, {"compound_id": 3241723, "pref_name": "ISOPROPYLPARABEN", "inchikey": "CMHMMKSPYOOVGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3", "smiles": "CC(C)OC(=O)c1ccc(O)cc1"}, {"compound_id": 3219265, "pref_name": "4-(METHYLTHIO)BENZOIC ACID", "inchikey": "KWHCPERWLHBLOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)", "smiles": "CSC1=CC=C(C=C1)C(=O)O"}, {"compound_id": 3216182, "pref_name": "1,1'-OXYBIS(DODECYLBENZENE)", "inchikey": "VWRMINGDVTUYIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H58O/c1-3-5-7-9-11-13-15-17-19-21-24-33-28-30-35(31-29-33)37-36-27-23-26-34(32-36)25-22-20-18-16-14-12-10-8-6-4-2/h23,26-32H,3-22,24-25H2,1-2H3", "smiles": "CCCCCCCCCCCCc1ccc(Oc2cccc(CCCCCCCCCCCC)c2)cc1"}, {"compound_id": 3203900, "pref_name": "N-(2-BUTYNYL)PHTHALIMIDE", "inchikey": "COPWPECHFWIYSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,8H2,1H3", "smiles": "CC#CCN1C(=O)C2=CC=CC=C2C1=O"}, {"compound_id": 3442772, "pref_name": "2-(4-CHLOROSTYRYL)-3-(5-(4-(DIMETHYLAMINO)PHENYL)-1,3,4-OXADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "DRVKGFIUDLNBGO-CXUHLZMHSA-N", "inchi": "InChI=1S/C26H20ClN5O2/c1-31(2)20-14-10-18(11-15-20)24-29-30-26(34-24)32-23(16-9-17-7-12-19(27)13-8-17)28-22-6-4-3-5-21(22)25(32)33/h3-16H,1-2H3/b16-9+", "smiles": "CN(C)c1ccc(cc1)c2oc(nn2)N3C(=Nc4ccccc4C3=O)\\C=C\\c5ccc(Cl)cc5"}, {"compound_id": 3232785, "pref_name": "3-\u00df-ACETOXY-14-HYDROXY-5-\u00df,14-\u00df-CARD-20(22)-ENOLIDE", "inchikey": "WJOGTCZNZPHODB-UHFFFAOYSA-N", "inchi": "InChI=1/C25H36O5/c1-15(26)30-18-6-9-23(2)17(13-18)4-5-21-20(23)7-10-24(3)19(8-11-25(21,24)28)16-12-22(27)29-14-16/h12,17-21,28H,4-11,13-14H2,1-3H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC(=O)C)CCC5(C)C4CCC23C"}, {"compound_id": 3216962, "pref_name": "1,4-TETRAHYDROTHIAZINE-3-ONE", "inchikey": "HBDDRESWUAFAHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NOS/c6-4-3-7-2-1-5-4/h1-3H2,(H,5,6)", "smiles": "O=C1CSCCN1"}, {"compound_id": 3452623, "pref_name": "N'-CYCLOHEPTYLIDENE-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "MGAVOTAJTLVXKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13F3N4OS/c12-11(13,14)9-8(20-18-16-9)10(19)17-15-7-5-3-1-2-4-6-7/h1-6H2,(H,17,19)", "smiles": "FC(F)(F)c1nnsc1C(=O)NN=C2CCCCCC2"}, {"compound_id": 3197157, "pref_name": "CYCLOOCT-4-EN-1-YL VALERATE", "inchikey": "WIJXCQOLWPIWPZ-PLNGDYQASA-N", "inchi": "InChI=1/C13H22O2/c1-2-3-11-13(14)15-12-9-7-5-4-6-8-10-12/h4-5,12H,2-3,6-11H2,1H3", "smiles": "O=C(OC1CCC=CCCC1)CCCC"}, {"compound_id": 3432789, "pref_name": "2,8-DIMETHOXY-4,10-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE ", "inchikey": "JLHJRMAJUMSEBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O2/c1-12-5-16(22-3)7-14-9-21-11-20(18(12)14)10-15-8-17(23-4)6-13(2)19(15)21/h5-8H,9-11H2,1-4H3", "smiles": "COc1cc(C)c2N3CN(Cc2c1)c4c(C)cc(OC)cc4C3"}, {"compound_id": 3230301, "pref_name": "NAPHTH[1,8-CD]-1,2-OXATHIOLE, 2,2-DIOXIDE", "inchikey": "IEIADDVJUYQKAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O3S/c11-14(12)9-6-2-4-7-3-1-5-8(13-14)10(7)9/h1-6H", "smiles": "O=S1(=O)Oc2c3c1cccc3ccc2"}, {"compound_id": 3437876, "pref_name": "6-(3-CHLOROBENZYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "IEAHIEUGSWAYRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN4O/c17-12-4-1-3-11(7-12)9-22-15-6-2-5-14-13(15)8-18-16-19-10-20-21(14)16/h1-8,10H,9H2", "smiles": "Clc1cccc(COc2cccc3c2cnc4ncnn34)c1"}, {"compound_id": 3445739, "pref_name": "(2S)-1-(3-ETHOXY-1-((3AR,5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)PYRROLIDINE-2-CARBOXYLIC ACID", "inchikey": "VVPIIRKCCPZJEM-FNDWXLKJSA-N", "inchi": "InChI=1S/C18H29NO8/c1-5-24-12(20)9-11(19-8-6-7-10(19)16(21)22)13-14(23-4)15-17(25-13)27-18(2,3)26-15/h10-11,13-15,17H,5-9H2,1-4H3,(H,21,22)/t10-,11?,13+,14-,15+,17+/m0/s1", "smiles": "CCOC(=O)CC([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N3CCC[C@H]3C(=O)O"}, {"compound_id": 3431171, "pref_name": "JASMONIC ACID", "inchikey": "ZNJFBWYDHIGLCU-HWKXXFMVSA-N", "inchi": "InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1", "smiles": "CC\\C=C/C[C@@H]1[C@@H](CC(=O)O)CCC1=O"}, {"compound_id": 3239381, "pref_name": "5-(BENZYLAMINO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "PBRBBWKUUQNONR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O2/c15-10-9(7-13-11(16)14-10)12-6-8-4-2-1-3-5-8/h1-5,7,12H,6H2,(H2,13,14,15,16)", "smiles": "C1=CC=C(C=C1)CNC2=CNC(=O)NC2=O"}, {"compound_id": 2319032, "pref_name": "CILEXETIL", "inchikey": "VTDCYOLLYVAJSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c1-8(2)12-10(11)13-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3", "smiles": "CC(C)OC(=O)OC1CCCCC1"}, {"compound_id": 3242524, "pref_name": "TRISODIUM 4-[[4'-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-3-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "WMPOYSDHUBXBPN-UHFFFAOYSA-K", "inchi": "InChI=1/C34H27N5O13S3.3Na/c1-51-27-13-17(3-9-25(27)36-38-31-23-8-6-22(53(42,43)44)12-20(23)16-30(34(31)41)55(48,49)50)18-4-10-26(28(14-18)52-2)37-39-32-29(54(45,46)47)15-19-11-21(35)5-7-24(19)33(32)40;;;/h3-16,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(O)C2N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C(O)=C6C=CC(N)=CC6=CC5S(=O)(=O)[O-])C(OC)=C4)S(=O)(=O)[O-]"}, {"compound_id": 3244520, "pref_name": "ANTHOPLEURIN-A", "inchikey": "DCHLNFQWPLNLQG-OWIWTKNASA-N", "inchi": 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"smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O"}, {"compound_id": 3435092, "pref_name": "S-METHYL BENZIMIDAZOLYLDITHIOCARBAMATE", "inchikey": "ARGUAEBBEMMFBN-UHFFFAOYSA-N", "inchi": 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"inchi": "InChI=1S/C9H6BrN7/c10-6-3-1-2-4-7(6)12-13-8(5-11)9-14-16-17-15-9/h1-4,12H,(H,14,15,16,17)/b13-8+", "smiles": "Brc1ccccc1N\\N=C(/C#N)\\c2nnn[nH]2"}, {"compound_id": 3223657, "pref_name": "METHANONE, DIPHENYL-, O-[2,6-BIS[(4,6-DIMETHOXY-2-PYRIMIDINYL)OXY]BENZOYL]OXIME", "inchikey": "OVXMBIVWNJDDSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H27N5O8/c1-39-24-18-25(40-2)34-31(33-24)43-22-16-11-17-23(44-32-35-26(41-3)19-27(36-32)42-4)28(22)30(38)45-37-29(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-19H,1-4H3", "smiles": "COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)ON=C(c4ccccc4)c5ccccc5)n1"}, {"compound_id": 3212091, "pref_name": "ETHYL 3-(2,6-DICHLOROPHENYL)-5-METHYLISOXAZOLE-4-CARBOXYLATE", "inchikey": "FKLYNWKQFIKJCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2NO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)onc1c1c(Cl)cccc1Cl"}, {"compound_id": 3228048, "pref_name": "TETRABUTYL BENZENE-1,2,4,5-TETRACARBOXYLATE", "inchikey": "REPPSPNSOPYUCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H38O8/c1-5-9-13-31-23(27)19-17-21(25(29)33-15-11-7-3)22(26(30)34-16-12-8-4)18-20(19)24(28)32-14-10-6-2/h17-18H,5-16H2,1-4H3", "smiles": "CCCCOC(=O)c1cc(C(=O)OCCCC)c(cc1C(=O)OCCCC)C(=O)OCCCC"}, {"compound_id": 3232420, "pref_name": "2,3-DIHYDRO-N-HYDROXY-5,6-DIMETHOXY-1H-INDENE-2-CARBOXAMIDINE MONOHYDROCHLORIDE", "inchikey": "ZGEYQGVDCVQKIF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O3.ClH/c1-16-10-5-7-3-9(12(13)14-15)4-8(7)6-11(10)17-2;/h5-6,9,15H,3-4H2,1-2H3,(H2,13,14);1H", "smiles": "Cl.N=C(NO)C1CC2=CC(OC)=C(OC)C=C2C1"}, {"compound_id": 3255074, "pref_name": "REDUCED_HALOPERIDOL", "inchikey": "WNZBBTJFOIOEMP-FQEVSTJZSA-N", "inchi": "InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m0/s1", "smiles": "C(C[C@@H](c1ccc(cc1)F)O)CN1CCC(CC1)(c1ccc(cc1)Cl)O"}, {"compound_id": 3208949, "pref_name": "BIS(2-ETHYLHEXYL) MALEATE", "inchikey": "ROPXFXOUUANXRR-YPKPFQOOSA-N", "inchi": "InChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13-", "smiles": "CCCCC(CC)COC(=O)C=C/C(=O)OCC(CC)CCCC"}, {"compound_id": 3445154, "pref_name": "(2R)-3-MERCAPTO-2-(2,3,4,5-TETRAACETOXY-6-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYLOXY)HEXYLIDENEAMINO)PROPANOIC ACID", "inchikey": "YXMJYKCBDQKPCF-VYWXOPRKSA-N", "inchi": "InChI=1S/C31H37NO13S/c1-16(21-7-8-23-12-24(40-6)10-9-22(23)11-21)31(39)41-14-27(43-18(3)34)29(45-20(5)36)28(44-19(4)35)26(42-17(2)33)13-32-25(15-46)30(37)38/h7-13,16,25-29,46H,14-15H2,1-6H3,(H,37,38)/b32-13+/t16?,25-,26?,27?,28?,29?/m0/s1", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)\\C=N\\[C@@H](CS)C(=O)O"}, {"compound_id": 3258972, "pref_name": "DECAHYDRO-7,7,8A-TRIMETHYL-1,4-METHANOBIPHENYLEN-5(2H)-ONE", "inchikey": "SOSVVVYMYLXPAD-DAAMBASUSA-N", "inchi": "InChI=1/C16H24O/c1-8-12-13-9-4-5-10(6-9)14(13)15(12)11(17)7-16(8,2)3/h8-10,12-15H,4-7H2,1-3H3", "smiles": "O=C1CC(C)(C)C(C)C2C1C3C4CCC(C4)C32"}, {"compound_id": 3256305, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 12 EO", "inchikey": "NMPFFRUOTGZOKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H88O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-48-19-21-50-23-25-52-27-29-54-31-33-56-35-37-58-39-40-59-38-36-57-34-32-55-30-28-53-26-24-51-22-20-49-18-16-44(47)60-42-43(46)41-45/h43,45-46H,2-42H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3445324, "pref_name": "3-METHYL-N-PHENYL-4-(2-(PYRIDIN-3-YLMETHYLAMINO)ETHOXY)BENZOFURAN-2-CARBOXAMIDE", "inchikey": "WGWGMWGBTUVYLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O3/c1-17-22-20(29-14-13-26-16-18-7-6-12-25-15-18)10-5-11-21(22)30-23(17)24(28)27-19-8-3-2-4-9-19/h2-12,15,26H,13-14,16H2,1H3,(H,27,28)", "smiles": "Cc1c(oc2cccc(OCCNCc3cccnc3)c12)C(=O)Nc4ccccc4"}, {"compound_id": 2124626, "pref_name": "METHOHEXITAL SODIUM", "inchikey": "KDXZREBVGAGZHS-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H18N2O3.Na/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18;/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19);/q;+1/p-1", "smiles": "C=CCC1(C(C)C#CCC)C(=O)N=C([O-])N(C)C1=O.[Na+]"}, {"compound_id": 2123915, "pref_name": "ETHANOLAMINE OLEATE", "inchikey": "KGWDUNBJIMUFAP-KVVVOXFISA-N", "inchi": "InChI=1S/C18H34O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,1-3H2/b10-9-;", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O.NCCO"}, {"compound_id": 3255587, "pref_name": "2-(TERT-DODECYLTHIO)ETHANOL", "inchikey": "KPHSPHQXTGVZDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30OS/c1-4-5-6-7-8-9-10-11-14(2,3)16-13-12-15/h15H,4-13H2,1-3H3", "smiles": "CCCCCCCCCC(C)(C)SCCO"}, {"compound_id": 3206726, "pref_name": "2-ETHYL-2-METHYL-1,3-DIOXOLANE", "inchikey": "UPZFLZYXYGBAPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-3-6(2)7-4-5-8-6/h3-5H2,1-2H3", "smiles": "CCC1(C)OCCO1"}, {"compound_id": 3248992, "pref_name": "(2-METHYL-5-PROPAN-2-YLPHENYL) HYDROGEN SULFATE", "inchikey": "STFQFVOYWIOQOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)10(6-9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)", "smiles": "CC(C)c1ccc(C)c(c1)OS(=O)(=O)O"}, {"compound_id": 3434342, "pref_name": "1-((4-(4-METHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-4-(2-NITROBENZYLIDENEAMINO)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "VPJXORWJZBVXBB-BRJLIKDPSA-N", "inchi": "InChI=1S/C20H20F3N9O2S/c1-14-6-7-24-18(26-14)29-10-8-28(9-11-29)13-30-19(35)31(17(27-30)20(21,22)23)25-12-15-4-2-3-5-16(15)32(33)34/h2-7,12H,8-11,13H2,1H3/b25-12+", "smiles": "Cc1ccnc(n1)N2CCN(CN3N=C(N(\\N=C\\c4ccccc4[N+](=O)[O-])C3=S)C(F)(F)F)CC2"}, {"compound_id": 3259633, "pref_name": "SODIUM [[3-[[4-(CYCLOHEXYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]AMINO]-1-OXOPROPYL]AMINO]BENZENESULPHONATE", "inchikey": "IGYVYYZYJUHRMM-UHFFFAOYSA-M", "inchi": "InChI=1/C29H29N3O6S.Na/c33-25(32-21-12-6-7-13-24(21)39(36,37)38)16-17-30-22-14-15-23(31-18-8-2-1-3-9-18)27-26(22)28(34)19-10-4-5-11-20(19)29(27)35;/h4-7,10-15,18,30-31H,1-3,8-9,16-17H2,(H,32,33)(H,36,37,38);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NCCC(=O)NC=4C=CC=CC4S(=O)(=O)[O-])C13)NC5CCCCC5"}, {"compound_id": 3260326, "pref_name": "ISOCYCLOCITRAL", "inchikey": "YJSUCBQWLKRPDL-UHFFFAOYSA-N", "inchi": "InChI=1S/2C10H16O/c1-7-4-8(2)9(3)10(5-7)6-11;1-7-4-8(2)10(6-11)9(3)5-7/h2*4,6,8-10H,5H2,1-3H3", "smiles": "CC1CC(=CC(C)C1C=O)C.CC2C=C(C)CC(C=O)C2C"}, {"compound_id": 3447325, "pref_name": "(8R,16R)-(-)-PYRENOPHORIN", "inchikey": "PJHRIHGUXQTQLU-NVXYJICISA-N", "inchi": "InChI=1S/C16H20O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-12H,3-6H2,1-2H3/b9-7+,10-8+/t11-,12-/m1/s1", "smiles": "C[C@@H]1CCC(=O)\\C=C\\C(=O)O[C@H](C)CCC(=O)\\C=C\\C(=O)O1"}, {"compound_id": 3457246, "pref_name": "(S)-ETHYL 2-CINNAMAMIDO-4-METHYLPENTANOATE", "inchikey": "ZWSOBWXBKQTVBH-NKSUMMKUSA-N", "inchi": "InChI=1S/C17H23NO3/c1-4-21-17(20)15(12-13(2)3)18-16(19)11-10-14-8-6-5-7-9-14/h5-11,13,15H,4,12H2,1-3H3,(H,18,19)/b11-10+/t15-/m0/s1", "smiles": "CCOC(=O)[C@H](CC(C)C)NC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3250584, "pref_name": "3-PHENYL-3-(PYRIDIN-2-YL)PROPANOIC ACID", "inchikey": "XTQOUVPIWQGVEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c16-14(17)10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H,10H2,(H,16,17)", "smiles": "OC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1"}, {"compound_id": 3260171, "pref_name": "N'-(2-CYANOPHENYL)-N,N-DIMETHYLFORMAMIDINE", "inchikey": "DZVOLCHPUOIJJV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11N3/c1-13(2)8-12-10-6-4-3-5-9(10)7-11/h3-6,8H,1-2H3", "smiles": "N#CC=1C=CC=CC1N=CN(C)C"}, {"compound_id": 3248303, "pref_name": "GLUCURONAMIDE", "inchikey": "JRIOKBXQMHEJOZ-QTBDOELSSA-N", "inchi": "InChI=1/C6H11NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h1-5,9-12H,(H2,7,13)", "smiles": "O=CC(O)C(O)C(O)C(O)C(=O)N"}, {"compound_id": 3211465, "pref_name": "1-[5-METHYL-2-(1-METHYLETHYL)-2-CYCLOHEXEN-1-YL]PROPAN-1-ONE", "inchikey": "WQTULNIVXGGNNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-5-13(14)12-8-10(4)6-7-11(12)9(2)3/h7,9-10,12H,5-6,8H2,1-4H3", "smiles": "O=C(CC)C1C(=CCC(C)C1)C(C)C"}, {"compound_id": 3456889, "pref_name": "2,6-DIMETHYL-N-(2-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PHENYL)PROPAN-2-YL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "CFEKDCAQBZQMHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26F3N3O2/c1-15-5-14-20-21(15)30-31(4)22(20)23(32)29-24(2,3)16-6-10-18(11-7-16)33-19-12-8-17(9-13-19)25(26,27)28/h6-13,15H,5,14H2,1-4H3,(H,29,32)", "smiles": "CC1CCc2c1nn(C)c2C(=O)NC(C)(C)c3ccc(Oc4ccc(cc4)C(F)(F)F)cc3"}, {"compound_id": 3433661, "pref_name": "N-(16-OXOOXACYCLOHEXADECAN-5-YL)METHANESULFONAMIDE", "inchikey": "CPWSWHLQNHGNOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31NO4S/c1-22(19,20)17-15-11-8-6-4-2-3-5-7-9-13-16(18)21-14-10-12-15/h15,17H,2-14H2,1H3", "smiles": "CS(=O)(=O)NC1CCCCCCCCCCC(=O)OCCC1"}, {"compound_id": 3442655, "pref_name": "2-AMINO-4-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-6-[(4-METHYLPHENYL)SULFANYL]PYRIDINE-3,5-DICARBONITRILE", "inchikey": "WOUOMPHPQLSZIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16ClN5S/c1-13-3-6-16(7-4-13)31-24-19(12-27)21(18(11-26)23(28)30-24)17-10-15-9-14(2)5-8-20(15)29-22(17)25/h3-10H,1-2H3,(H2,28,30)", "smiles": "Cc1ccc(Sc2nc(N)c(C#N)c(c3cc4cc(C)ccc4nc3Cl)c2C#N)cc1"}, {"compound_id": 3208088, "pref_name": "N-[5-[BIS(3-PHENYLPROPYL)AMINO]-2-[(2-BROMO-4,6-DINITROPHENYL)AZO]PHENYL]ACETAMIDE", "inchikey": "HOJCJDQEQDBSJL-UHFFFAOYSA-N", "inchi": "InChI=1/C32H31BrN6O5/c1-23(40)34-30-21-26(16-17-29(30)35-36-32-28(33)20-27(38(41)42)22-31(32)39(43)44)37(18-8-14-24-10-4-2-5-11-24)19-9-15-25-12-6-3-7-13-25/h2-7,10-13,16-17,20-22H,8-9,14-15,18-19H2,1H3,(H,34,40)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CCCC=3C=CC=CC3)CCCC=4C=CC=CC4)C"}, {"compound_id": 3197768, "pref_name": "(2S)-2-(TERT-BUTYLAMINO)-1-(3-CHLORO-5-HYDROXYPHENYL)PROPAN-1-ONE", "inchikey": "MKUMNNVIQOBJFK-QMMMGPOBSA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-10(14)7-11(16)6-9/h5-8,15-16H,1-4H3/t8-/m0/s1", "smiles": "C[C@@H](C(=O)c1cc(cc(c1)O)Cl)NC(C)(C)C"}, {"compound_id": 3448494, "pref_name": "METHYL 8-[1-BIPHENYL-4-YL-2-(1,2,4-TRIAZOL-1-YL)ETHOXY]OCTANATE", "inchikey": "YLBRUWYAEBBQNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N3O3/c1-30-25(29)12-8-3-2-4-9-17-31-24(18-28-20-26-19-27-28)23-15-13-22(14-16-23)21-10-6-5-7-11-21/h5-7,10-11,13-16,19-20,24H,2-4,8-9,12,17-18H2,1H3", "smiles": "COC(=O)CCCCCCCOC(Cn1cncn1)c2ccc(cc2)c3ccccc3"}, {"compound_id": 3458925, "pref_name": "2-AMINO-4-(2'-(PHENYLTHIO)QUINOLIN-3'-YL)-6-(P-TOLYLTHIO)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "XAPWHHVJBKRAFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H19N5S2/c1-18-11-13-21(14-12-18)36-29-24(17-31)26(23(16-30)27(32)34-29)22-15-19-7-5-6-10-25(19)33-28(22)35-20-8-3-2-4-9-20/h2-15H,1H3,(H2,32,34)", "smiles": "Cc1ccc(Sc2nc(N)c(C#N)c(c3cc4ccccc4nc3Sc5ccccc5)c2C#N)cc1"}, {"compound_id": 3248403, "pref_name": "1,6-OCTADIENE, 8-METHOXY-", "inchikey": "MIJJHRIQVWIQGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-3-4-5-6-7-8-9-10-2/h3,7-8H,1,4-6,9H2,2H3", "smiles": "COCC=CCCCC=C"}, {"compound_id": 3239480, "pref_name": "BIS(OXIRANYLMETHYL) HEXAMETHYLENEBISCARBAMATE", "inchikey": "DWPYMWTYQRNCNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N2O6/c15-12(17)19-5-3-1-2-4-14(22-13(16)18,6-10-8-20-10)7-11-9-21-11/h10-11H,1-9H2,(H2,15,17)(H2,16,18)", "smiles": "NC(=O)OCCCCCC(CC1CO1)(CC2CO2)OC(N)=O"}, {"compound_id": 2127692, "pref_name": "PAQUINIMOD", "inchikey": "DIKSYHCCYVYKRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3", "smiles": "CCc1cccc2c1c(O)c(C(=O)N(CC)c1ccccc1)c(=O)n2C"}, {"compound_id": 3199006, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-DIAMINO-2,7-DIBROMO-4,5-DIHYDROXY-", "inchikey": "FNLWDOVWRPOCBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Br2N2O4/c15-3-1-5(19)7-9(11(3)17)14(22)10-8(13(7)21)6(20)2-4(16)12(10)18/h1-2,19-20H,17-18H2", "smiles": "Nc1c(Br)cc(O)c2c1C(=O)c1c(c(O)cc(Br)c1N)C2=O"}, {"compound_id": 3222009, "pref_name": "SODIUM 6-HYDROXY-5-[(2-HYDROXY-5-NITROPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "NXLJCMZUMDRSMJ-UHFFFAOYSA-M", "inchi": "InChI=1/C16H11N3O7S.Na/c20-14-6-2-10(19(22)23)8-13(14)17-18-16-12-4-3-11(27(24,25)26)7-9(12)1-5-15(16)21;/h1-8,20-21H,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(O)C(N=NC2=C(O)C=CC3=CC(=CC=C32)S(=O)(=O)[O-])=C1"}, {"compound_id": 3203998, "pref_name": "CHLORAMINE B", "inchikey": "KDNCILYKSYKEFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5ClNO2S.Na/c7-8-11(9,10)6-4-2-1-3-5-6;/h1-5H;/q-1;+1", "smiles": "[Na+].O=S(=O)([N-]Cl)C=1C=CC=CC1"}, {"compound_id": 3194446, "pref_name": "4-[[3-CHLORO-4-[(P-HYDROXYPHENYL)AZO]PHENYL]AZO]-M-CRESOL", "inchikey": "SDEJJISBNQTXST-UHFFFAOYSA-N", "inchi": "InChI=1/C19H15ClN4O2/c1-12-10-16(26)7-9-18(12)23-22-14-4-8-19(17(20)11-14)24-21-13-2-5-15(25)6-3-13/h2-11,25-26H,1H3", "smiles": "ClC1=CC(N=NC2=CC=C(O)C=C2C)=CC=C1N=NC3=CC=C(O)C=C3"}, {"compound_id": 3440071, "pref_name": "2-(4-BROMOPHENYLAMINO)-N'-(1-PHENYLETHYLIDENE)ACETOHYDRAZIDE", "inchikey": "GFVIVPBQQQMQLL-XDHOZWIPSA-N", "inchi": "InChI=1S/C16H16BrN3O/c1-12(13-5-3-2-4-6-13)19-20-16(21)11-18-15-9-7-14(17)8-10-15/h2-10,18H,11H2,1H3,(H,20,21)/b19-12+", "smiles": "C\\C(=N/NC(=O)CNc1ccc(Br)cc1)\\c2ccccc2"}, {"compound_id": 3223680, "pref_name": "N,N'-(9,9',10,10'-TETRAOXO[9,9',10,10'-TETRAHYDRO-1,1'-BIANTHRACENE]-4,4'-DIYL)DIDODECANAMIDE", "inchikey": "ZKKKLLCZQLMYEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H60N2O6/c1-3-5-7-9-11-13-15-17-19-29-43(55)53-41-33-31-35(45-47(41)51(59)39-27-23-21-25-37(39)49(45)57)36-32-34-42(54-44(56)30-20-18-16-14-12-10-8-6-4-2)48-46(36)50(58)38-26-22-24-28-40(38)52(48)60/h21-28,31-34H,3-20,29-30H2,1-2H3,(H,53,55)(H,54,56)", "smiles": "CCCCCCCCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCCCCCCC)c3C(=O)c4ccccc4C(=O)c23)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3254053, "pref_name": "4-(1-ETHOXYETHENYL)-3,3,5,5-TETRAMETHYLCYCLOHEXANONE", "inchikey": "YLNYLLVKHRZLGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O2/c1-7-16-10(2)12-13(3,4)8-11(15)9-14(12,5)6/h12H,2,7-9H2,1,3-6H3", "smiles": "CCOC(=C)C1C(C)(C)CC(=O)CC1(C)C"}, {"compound_id": 3244817, "pref_name": "PIROXICILLIN", "inchikey": "IOBGSBHSYBMQNZ-ANBJPEIOSA-N", "inchi": "InChI=1S/C27H28N8O9S2/c1-27(2)19(24(40)41)35-22(39)18(23(35)45-27)32-21(38)17(12-3-7-14(36)8-4-12)33-26(42)31-16-11-29-25(34-20(16)37)30-13-5-9-15(10-6-13)46(28,43)44/h3-10,17-19,23,36H,11H2,1-2H3,(H,32,38)(H,33,42)(H,40,41)(H2,28,43,44)(H2,29,30,34,37)/b31-16+/t17-,18-,19+,23-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NC3=CN=C(NC3=O)Nc4ccc(cc4)[S](N)(=O)=O)c5ccc(O)cc5)C(=O)N2[C@H]1C(O)=O"}, {"compound_id": 3227714, "pref_name": "5-(HEXADECYL((1-HYDROXY-2-NAPHTHYL)CARBONYL)AMINO)ISOPHTHALIC ACID", "inchikey": "BDMSVJPUZFZQNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-36(29-24-27(34(39)40)23-28(25-29)35(41)42)33(38)31-21-20-26-18-15-16-19-30(26)32(31)37/h15-16,18-21,23-25,37H,2-14,17,22H2,1H3,(H,39,40)(H,41,42)", "smiles": "CCCCCCCCCCCCCCCCN(C(=O)c1ccc2ccccc2c1O)c1cc(cc(c1)C(=O)O)C(=O)O"}, {"compound_id": 2124500, "pref_name": "LISDEXAMFETAMINE DIMESYLATE", "inchikey": "CETWSOHVEGTIBR-FORAGAHYSA-N", "inchi": "InChI=1S/C15H25N3O.2CH4O3S/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16;2*1-5(2,3)4/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19);2*1H3,(H,2,3,4)/t12-,14-;;/m0../s1", "smiles": "CS(=O)(=O)O.CS(=O)(=O)O.C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN"}, {"compound_id": 3442977, "pref_name": "4-(5-(4-HYDROXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)BUT-2-ENOIC ACID", "inchikey": "ZIPYNFLCSAMPBV-ZSZCRNLOSA-N", "inchi": "InChI=1S/C14H11NO5S/c16-10-5-3-9(4-6-10)8-11-13(19)15(14(20)21-11)7-1-2-12(17)18/h1-6,8,16H,7H2,(H,17,18)/b2-1+,11-8+", "smiles": "OC(=O)\\C=C\\CN1C(=O)S\\C(=C\\c2ccc(O)cc2)\\C1=O"}, {"compound_id": 3199579, "pref_name": "(CHLOROMETHYL)DODECYLBENZENE", "inchikey": "MNSDXLJNALWHCG-UHFFFAOYSA-N", "inchi": "InChI=1/C19H31Cl/c1-2-3-4-5-6-7-8-9-11-16-19(17-20)18-14-12-10-13-15-18/h10,12-15,19H,2-9,11,16-17H2,1H3", "smiles": "ClCC(C=1C=CC=CC1)CCCCCCCCCCC"}, {"compound_id": 3232305, "pref_name": "1-(2-METHYLBUTYRYL)PIPERIDINE", "inchikey": "DLBXFSLJOBEJOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19NO/c1-3-9(2)10(12)11-7-5-4-6-8-11/h9H,3-8H2,1-2H3", "smiles": "O=C(N1CCCCC1)C(C)CC"}, {"compound_id": 3230109, "pref_name": "LECIMIBIDE", "inchikey": "TVXOXGBTADZYCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H40F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39)", "smiles": "CCCCCCCN(CCCCCSc1[nH]c(c2ccccc2)c(n1)c3ccccc3)C(=O)Nc4ccc(F)cc4F"}, {"compound_id": 3260774, "pref_name": "ALUMINIUM TRIOCTANOATE", "inchikey": "VAROLYSFQDGFMV-UHFFFAOYSA-K", "inchi": "InChI=1/3C8H16O2.Al/c3*1-2-3-4-5-6-7-8(9)10;/h3*2-7H2,1H3,(H,9,10);/q;;;+3/p-3", "smiles": "[Al+3].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-]"}, {"compound_id": 3209438, "pref_name": "TRANS-3-VINYLCYCLOHEXYL ACETATE", "inchikey": "MFFQZYIDSYOHOP-NXEZZACHSA-N", "inchi": "InChI=1S/C10H16O2/c1-3-9-5-4-6-10(7-9)12-8(2)11/h3,9-10H,1,4-7H2,2H3/t9-,10-/m1/s1", "smiles": "CC(=O)O[C@@H]1CCC[C@H](C1)C=C"}, {"compound_id": 3458246, "pref_name": "[1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL]-[4-(4-TRIFLUOROMETHYL-PHENYL)-PIPERAZIN-1-YL]METHANONE", "inchikey": "HWIZEKYHZJMIJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22F3N5O/c27-26(28,29)20-6-8-21(9-7-20)32-14-16-33(17-15-32)25(35)23-18-34(22-4-2-1-3-5-22)31-24(23)19-10-12-30-13-11-19/h1-13,18H,14-17H2", "smiles": "FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)c3cn(nc3c4ccncc4)c5ccccc5"}, {"compound_id": 3244177, "pref_name": "ALPHA-HYDROXYSALMETEROL", "inchikey": "PGRMEHUQIPZHKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37NO5/c27-19-22-17-21(12-13-24(22)29)25(30)18-26-14-6-1-2-7-15-31-16-8-11-23(28)20-9-4-3-5-10-20/h3-5,9-10,12-13,17,23,25-30H,1-2,6-8,11,14-16,18-19H2", "smiles": "C(CCCOCCCC(c1ccccc1)O)CCNCC(c1ccc(c(c1)CO)O)O"}, {"compound_id": 3457893, "pref_name": "2',5'-DIHYDROXY-3,4-DIMETHOXY CHALCONE", "inchikey": "UNMDCZJXCNHMMA-ZZXKWVIFSA-N", "inchi": "InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-6-14(19)13-10-12(18)5-7-15(13)20/h3-10,18,20H,1-2H3/b6-3+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc(O)ccc2O)cc1OC"}, {"compound_id": 3217587, "pref_name": "1-BUTYL-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID", "inchikey": "LLPSQGIRADJCIU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15NO3/c1-2-3-4-10-6-7(9(12)13)5-8(10)11/h7H,2-6H2,1H3,(H,12,13)", "smiles": "O=C(O)C1CC(=O)N(CCCC)C1"}, {"compound_id": 3197246, "pref_name": "3-(2-CHLOROPHENYL)-1-TRIAZENE-1-CARBONITRILE", "inchikey": "YHBQBRUPXPUFFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN4/c8-6-3-1-2-4-7(6)11-12-10-5-9/h1-4H,(H,10,11)", "smiles": "Clc1c(NN=NC#N)cccc1"}, {"compound_id": 3250764, "pref_name": "BUTANEDIOIC ACID", "inchikey": "KDYFGRWQOYBRFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)", "smiles": "OC(=O)CCC(O)=O"}, {"compound_id": 3445084, "pref_name": "BENZYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "VPLZIGFPJFMPGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClN2O4S/c1-15-21(25(30)32-3)23(20-14-34-24(29-20)18-9-11-19(27)12-10-18)22(16(2)28-15)26(31)33-13-17-7-5-4-6-8-17/h4-12,14,23,28H,13H2,1-3H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OCc4ccccc4)C"}, {"compound_id": 3203829, "pref_name": "AZELAIC ANHYDRIDE", "inchikey": "LJAGLQVRUZWQGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O3/c10-8-6-4-2-1-3-5-7-9(11)12-8/h1-7H2", "smiles": "O=C1CCCCCCCC(=O)O1"}, {"compound_id": 3433052, "pref_name": "CLOVAN-2BETA,13-DIOL-9-ONE", "inchikey": "GNHOBQKWUYWPBC-PSWFKFNGSA-N", "inchi": "InChI=1S/C15H24O3/c1-13-5-3-10-14(2,9-16)7-12(18)15(10,8-13)6-4-11(13)17/h10,12,16,18H,3-9H2,1-2H3/t10-,12-,13-,14-,15-/m0/s1", "smiles": "C[C@@]1(CO)C[C@H](O)[C@]23CCC(=O)[C@@](C)(CC[C@@H]12)C3"}, {"compound_id": 3444079, "pref_name": "BETA-(4'-ALLYLOXY-3'-METHOXYPHENYL)-1-(3-ALLYL-2-HYDROXYPHENYL)PROPENONE", "inchikey": "XVTNZBDQESNSOR-ZRDIBKRKSA-N", "inchi": "InChI=1S/C22H22O4/c1-4-7-17-8-6-9-18(22(17)24)19(23)12-10-16-11-13-20(26-14-5-2)21(15-16)25-3/h4-6,8-13,15,24H,1-2,7,14H2,3H3/b12-10+", "smiles": "COc1cc(\\C=C\\C(=O)c2cccc(CC=C)c2O)ccc1OCC=C"}, {"compound_id": 3458149, "pref_name": "1-(3-NITRO)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "MOBPSRZTNPPVJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9N7O2/c24-23(25)10-5-3-4-9(8-10)14-19-21-16-20-18-13-11-6-1-2-7-12(11)17-15(13)22(14)16/h1-8,17H", "smiles": "[O-][N+](=O)c1cccc(c1)c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3439199, "pref_name": "N-(4-((3-BUTYL-5-(4-NITROBENZYLSULFINYL)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "JCEVCNOWVJANLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N9O4S/c1-2-3-8-25-30-33-28(42(41)18-20-11-15-22(16-12-20)37(39)40)36(25)17-19-9-13-21(14-10-19)29-27(38)24-7-5-4-6-23(24)26-31-34-35-32-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,29,38)(H,31,32,34,35)", "smiles": "CCCCc1nnc([S+]([O-])Cc2ccc(cc2)[N+](=O)[O-])n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3222750, "pref_name": "C15 ALCOHOL, 6 EO, 4 PO", "inchikey": "SCWIHBNAYXONOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H80O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-46-32-36(2)48-34-38(4)50-35-39(5)49-33-37(3)47-31-30-45-29-28-44-27-26-43-25-24-42-23-22-41-21-19-40/h36-40H,6-35H2,1-5H3", "smiles": "CCCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3429075, "pref_name": "2-(3-(1-(DIMETHYLAMINO)ETHYL)PHENOXY)-5,6-DIMETHOXY-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "GIDXPSSLLTWPAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO4/c1-13(22(2)3)14-7-6-8-16(9-14)26-20-11-15-10-18(24-4)19(25-5)12-17(15)21(20)23/h6-10,12-13,20H,11H2,1-5H3", "smiles": "COc1cc2CC(Oc3cccc(c3)C(C)N(C)C)C(=O)c2cc1OC"}, {"compound_id": 3430434, "pref_name": "HEDERAGENIN", "inchikey": "PGOYMURMZNDHNS-MYPRUECHSA-N", "inchi": "InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3256769, "pref_name": "MLS000758461", "inchikey": "MBLFDPTVVARISG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl2N2S/c10-6-2-1-3-7(11)8(6)13-5-4-12-9(13)14/h1-5H,(H,12,14)", "smiles": "C1=CC(=C(C(=C1)Cl)N2C=CNC2=S)Cl"}, {"compound_id": 3445305, "pref_name": "4-[5-(2-CHLOROPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-3-PYRAZOLYL]-2-METHYLPHENOL", "inchikey": "ODZKIMLAULGGSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN2O/c1-15-13-16(11-12-22(15)26)20-14-21(18-9-5-6-10-19(18)23)25(24-20)17-7-3-2-4-8-17/h2-13,21,26H,14H2,1H3", "smiles": "Cc1cc(ccc1O)C2=NN(C(C2)c3ccccc3Cl)c4ccccc4"}, {"compound_id": 3211846, "pref_name": "METAMELFALAN", "inchikey": "QDGAVODICPCDMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18Cl2N2O2/c14-4-6-17(7-5-15)11-3-1-2-10(8-11)9-12(16)13(18)19/h1-3,8,12H,4-7,9,16H2,(H,18,19)", "smiles": "NC(Cc1cccc(c1)N(CCCl)CCCl)C(O)=O"}, {"compound_id": 3444765, "pref_name": "N-(1,8-DIACETYL-6-METHYL-7,9-DIPHENYL-4-THIA-1,2,8-TRIAZASPIRO[4.5]DEC-2-EN-3-YL)ACETAMIDE", "inchikey": "HQXOHWFAKJJYIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N4O3S/c1-16-23(21-13-9-6-10-14-21)28(18(3)31)22(20-11-7-5-8-12-20)15-25(16)29(19(4)32)27-24(33-25)26-17(2)30/h5-14,16,22-23H,15H2,1-4H3,(H,26,27,30)", "smiles": "CC1C(N(C(CC12SC(=NN2C(=O)C)NC(=O)C)c3ccccc3)C(=O)C)c4ccccc4"}, {"compound_id": 3451457, "pref_name": "4-METHYL-1-(5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)CYCLOHEXANOL", "inchikey": "FDMZOTDCLQNHNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O/c1-10-2-6-14(19,7-3-10)13-16-12(17-18-13)11-4-8-15-9-5-11/h4-5,8-10,19H,2-3,6-7H2,1H3,(H,16,17,18)", "smiles": "CC1CCC(O)(CC1)c2nnc([nH]2)c3ccncc3"}, {"compound_id": 3428553, "pref_name": "(4,4,6-TRIOXO-5-PYRIDIN-3-YLMETHYL-5,6-DIHYDRO-4H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-7-YL)-ACETONITRILE", "inchikey": "ZJSSIJMWNIOVIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O3S2/c14-3-5-16-11-8-21-9-12(11)22(19,20)17(13(16)18)7-10-2-1-4-15-6-10/h1-2,4,6,8-9H,5,7H2", "smiles": "O=C1N(CC#N)c2cscc2S(=O)(=O)N1Cc3cccnc3"}, {"compound_id": 3261385, "pref_name": "BENZENEMETHANOL, 4-(ACETYLOXY)-.ALPHA.-METHYL-", "inchikey": "VZOVSXXHXIMTQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-7,11H,1-2H3", "smiles": "CC(O)c1ccc(OC(C)=O)cc1"}, {"compound_id": 3455169, "pref_name": "ISOPROPYL-(6-ISOPROPYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-AMINE", "inchikey": "NXPPVHBSABIUCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20NO2PS/c1-9(2)11-5-6-13-12(7-11)8-15-17(18,16-13)14-10(3)4/h5-7,9-10H,8H2,1-4H3,(H,14,18)", "smiles": "CC(C)NP1(=S)OCc2cc(ccc2O1)C(C)C"}, {"compound_id": 3450704, "pref_name": "MOLUCCENSIN S", "inchikey": "XOUVWJCMMFDGES-KMEHVBPESA-N", "inchi": "InChI=1S/C32H42O10/c1-8-16(2)25(35)42-28-29(3,4)23(22(34)26(36)39-7)31(6)19-9-11-30(5)20(18(19)14-32(28,38)27(31)37)13-21(33)41-24(30)17-10-12-40-15-17/h10,12,15-16,19,22-24,28,34,38H,8-9,11,13-14H2,1-7H3/t16?,19-,22+,23-,24-,28-,30+,31+,32-/m0/s1", "smiles": "CCC(C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](OC(=O)CC4=C3C[C@]1(O)C2=O)c5cocc5"}, {"compound_id": 3434453, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 2-(4-METHOXYPHENYL)ACETATE", "inchikey": "ZMUUYAASUNJJHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27NO5/c1-16-4-5-17(2)21(14-16)23-24(26(27-25(23)30)12-10-19(28)11-13-26)32-22(29)15-18-6-8-20(31-3)9-7-18/h4-9,14H,10-13,15H2,1-3H3,(H,27,30)", "smiles": "COc1ccc(CC(=O)OC2=C(C(=O)NC23CCC(=O)CC3)c4cc(C)ccc4C)cc1"}, {"compound_id": 3447832, "pref_name": "(REL)-10BETAH-TRANS-12EPSILON-(2-METHYLBUT-2(E)-ENOYL)1BETA-(ISOBUTANOYL)-6ALPHA,13EPSILON-DIHYDROXYCLERODAN-4(20),8(18)-DIEN-7,15-DIONE-15,16-DIOXIDE", "inchikey": "KENFQOZHLAWZSB-MQYPLJMDSA-N", "inchi": "InChI=1S/C29H40O8/c1-9-16(4)26(34)37-20(29(35)13-21(30)36-14-29)12-27(7)18(6)23(32)25(33)28(8)17(5)10-11-19(24(27)28)22(31)15(2)3/h9,15,19-20,24-25,33,35H,5-6,10-14H2,1-4,7-8H3/b16-9+/t19-,20+,24+,25-,27-,28-,29+/m0/s1", "smiles": "C\\C=C(/C)\\C(=O)O[C@H](C[C@]1(C)[C@H]2[C@@H](CCC(=C)[C@]2(C)[C@@H](O)C(=O)C1=C)C(=O)C(C)C)[C@]3(O)COC(=O)C3"}, {"compound_id": 3426881, "pref_name": "CATECHOL", "inchikey": "YCIMNLLNPGFGHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H", "smiles": "Oc1ccccc1O"}, {"compound_id": 3194567, "pref_name": "TRICHLORO(P-CHLOROPHENYL)SILANE", "inchikey": "ABADVTXFGWCNBV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4Cl4Si/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H", "smiles": "ClC1=CC=C(C=C1)[Si](Cl)(Cl)Cl"}, {"compound_id": 3210039, "pref_name": "4-METHYL-M-ANISIC ACID", "inchikey": "CEAVPXDEPGAVDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11)", "smiles": "COc1c(C)ccc(c1)C(=O)O"}, {"compound_id": 3434394, "pref_name": "FUMIQUINAZOLINE G", "inchikey": "SUVZUTHVKIBYOH-KZULUSFZSA-N", "inchi": "InChI=1S/C21H18N4O2/c1-12-19-24-17-9-5-3-7-15(17)21(27)25(19)18(20(26)23-12)10-13-11-22-16-8-4-2-6-14(13)16/h2-9,11-12,18,22H,10H2,1H3,(H,23,26)/t12-,18-/m1/s1", "smiles": "C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N4C(=O)c5ccccc5N=C14"}, {"compound_id": 3249643, "pref_name": "BENZOIC ACID, 4-(2-HYDROXYETHOXY)-, METHYL ESTER", "inchikey": "VFBYWNSASHHPPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11/h2-5,11H,6-7H2,1H3", "smiles": "COC(=O)c1ccc(OCCO)cc1"}, {"compound_id": 3201468, "pref_name": ".ALPHA.-NAPHTHYL BUTYRATE", "inchikey": "XIVJNRXPRQKFRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2/c1-2-6-14(15)16-13-10-5-8-11-7-3-4-9-12(11)13/h3-5,7-10H,2,6H2,1H3", "smiles": "CCCC(=O)Oc1c2ccccc2ccc1"}, {"compound_id": 3222709, "pref_name": "N-(2-AMINOETHYL)-N'-ISONONYLETHYLENEDIAMINE", "inchikey": "KQBAHCLSWALRSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H31N3/c1-13(2)7-5-3-4-6-9-15-11-12-16-10-8-14/h13,15-16H,3-12,14H2,1-2H3", "smiles": "CC(C)CCCCCCNCCNCCN"}, {"compound_id": 3429085, "pref_name": "5,6-DIMETHOXY-2-(3-PIPERIDIN-1-YLMETHYL-PHENOXY)-INDAN-1-ONE ", "inchikey": "ABFVBWQMBVYWMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO4/c1-26-20-12-17-13-22(23(25)19(17)14-21(20)27-2)28-18-8-6-7-16(11-18)15-24-9-4-3-5-10-24/h6-8,11-12,14,22H,3-5,9-10,13,15H2,1-2H3", "smiles": "COc1cc2CC(Oc3cccc(CN4CCCCC4)c3)C(=O)c2cc1OC"}, {"compound_id": 3206713, "pref_name": "1,6-DINITROPYRENE", "inchikey": "GUXACCKTQWVTLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8N2O4/c19-17(20)13-8-4-10-2-6-12-14(18(21)22)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H", "smiles": "[O-][N+](=O)c1ccc2ccc3c(ccc4ccc1c2c34)[N+]([O-])=O"}, {"compound_id": 3221749, "pref_name": "4-HYDROXY-3-[[2-METHYL-5-[(PHENYLAMINO)SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "BUKNNWICSNVVSM-UHFFFAOYSA-N", "inchi": "InChI=1/C23H19N3O6S2/c1-15-11-12-18(33(28,29)26-17-8-3-2-4-9-17)14-20(15)24-25-22-21(34(30,31)32)13-16-7-5-6-10-19(16)23(22)27/h2-14,26-27H,1H3,(H,30,31,32)", "smiles": "O=S(=O)(O)C1=CC=2C=CC=CC2C(O)=C1N=NC3=CC(=CC=C3C)S(=O)(=O)NC=4C=CC=CC4"}, {"compound_id": 3260146, "pref_name": "PROPANAMIDE,3-(3-AMINO-2-CYANOPHENOXY)-2,2-DIMETHYL-NPROPYL-", "inchikey": "YEAJJBVTZYRLMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O2/c1-4-8-18-14(19)15(2,3)10-20-13-7-5-6-12(17)11(13)9-16/h5-7H,4,8,10,17H2,1-3H3,(H,18,19)", "smiles": "CCCNC(=O)C(C)(C)COc1cccc(N)c1C#N"}, {"compound_id": 3443242, "pref_name": "8-(2-CHLORO-3,4,5-TRIMETHOXYBENZYL)-2-FLUORO-9-(3-ISOPROPOXYPROPYL)-9H-PURIN-6-AMINE", "inchikey": "XEEQUJWNIFCNJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27ClFN5O4/c1-11(2)32-8-6-7-28-14(25-16-19(24)26-21(23)27-20(16)28)10-12-9-13(29-3)17(30-4)18(31-5)15(12)22/h9,11H,6-8,10H2,1-5H3,(H2,24,26,27)", "smiles": "COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCOC(C)C)c(Cl)c(OC)c1OC"}, {"compound_id": 3237964, "pref_name": "TITANIUM(IV) N-BUTOXIDE", "inchikey": "YHWCPXVTRSHPNY-UHFFFAOYSA-N", "inchi": "InChI=1S/4C4H9O.Ti/c4*1-2-3-4-5;/h4*2-4H2,1H3;/q4*-1;+4", "smiles": "[Ti+4].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-]"}, {"compound_id": 3256730, "pref_name": "1,3,5-TRIAZINE-2,4-DISULFENAMIDE, 6-(DIETHYLAMINO)-", "inchikey": "GTFMKVOQSNCACD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N6S2/c1-3-13(4-2)5-10-6(14-8)12-7(11-5)15-9/h3-4,8-9H2,1-2H3", "smiles": "CCN(CC)c1nc(SN)nc(SN)n1"}, {"compound_id": 3457248, "pref_name": "(S)-ISOPROPYL 2-CINNAMAMIDO-4-METHYLPENTANOATE", "inchikey": "INNIVCIZUXQBRU-OFAQMXQXSA-N", "inchi": "InChI=1S/C18H25NO3/c1-13(2)12-16(18(21)22-14(3)4)19-17(20)11-10-15-8-6-5-7-9-15/h5-11,13-14,16H,12H2,1-4H3,(H,19,20)/b11-10+/t16-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)\\C=C\\c1ccccc1)C(=O)OC(C)C"}, {"compound_id": 3456033, "pref_name": "METHYL 2-(2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)NICOTINAMIDO)ACETATE", "inchikey": "GIUFHZKKKSBUOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N6O8S/c1-28-10-7-11(29-2)20-15(19-10)21-16(25)22-31(26,27)14-9(5-4-6-17-14)13(24)18-8-12(23)30-3/h4-7H,8H2,1-3H3,(H,18,24)(H2,19,20,21,22,25)", "smiles": "COC(=O)CNC(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3220105, "pref_name": "1-METHYL-3-UNDECYLINDAN", "inchikey": "UIMULSDDSCTUGL-UHFFFAOYSA-N", "inchi": "InChI=1/C21H34/c1-3-4-5-6-7-8-9-10-11-14-19-17-18(2)20-15-12-13-16-21(19)20/h12-13,15-16,18-19H,3-11,14,17H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C(C)CC2CCCCCCCCCCC"}, {"compound_id": 3441356, "pref_name": "1-T-BUTYL-3-(ALPHA-HYDROXY-2-METHYLBENZYLIDENE)PYRROLIDINE-2,4-DIONE ", "inchikey": "CXYSTFQIRXVJMV-YPKPFQOOSA-N", "inchi": "InChI=1S/C16H19NO3/c1-10-7-5-6-8-11(10)14(19)13-12(18)9-17(15(13)20)16(2,3)4/h5-8,19H,9H2,1-4H3/b14-13-", "smiles": "Cc1ccccc1\\C(=C\\2/C(=O)CN(C2=O)C(C)(C)C)\\O"}, {"compound_id": 3229477, "pref_name": "2-ETHYLHEXANOIC ACID, MANGANESE SALT", "inchikey": "LUIOCLKGJHSWRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2.Mn/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+2", "smiles": "[Mn].CCCCC(CC)C(O)=O"}, {"compound_id": 3122966, "pref_name": "UDIFITIMOD", "inchikey": "QCMHGCDOZLWPOT-FMNCTDSISA-N", "inchi": "InChI=1S/C25H33NO2/c1-28-24-5-3-2-4-19(24)8-6-18-7-9-21-15-22(11-10-20(21)14-18)23-12-13-25(26,16-23)17-27/h2-5,10-11,15,18,23,27H,6-9,12-14,16-17,26H2,1H3/t18-,23+,25-/m1/s1", "smiles": "COc1ccccc1CC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1"}, {"compound_id": 3240942, "pref_name": "BIS(PENTAMETHYLENETHIURAM)TETRASULFIDE", "inchikey": "VNDRMZTXEFFQDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2S6/c15-11(13-7-3-1-4-8-13)17-19-20-18-12(16)14-9-5-2-6-10-14/h1-10H2", "smiles": "S=C(SSSSC(=S)N1CCCCC1)N1CCCCC1"}, {"compound_id": 3224257, "pref_name": "PENTAFLUOROBENZENESULPHONYL CHLORIDE", "inchikey": "UOJCTEGNHXRPKO-UHFFFAOYSA-N", "inchi": "InChI=1/C6ClF5O2S/c7-15(13,14)6-4(11)2(9)1(8)3(10)5(6)12", "smiles": "O=S(=O)(Cl)C=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3210434, "pref_name": "A-ETHYL-2,5-DIMETHYLBENZHYDRYL ALCOHOL", "inchikey": "JQFJSZYEXCMIHI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H20O/c1-4-17(18,15-8-6-5-7-9-15)16-12-13(2)10-11-14(16)3/h5-12,18H,4H2,1-3H3", "smiles": "OC(C=1C=CC=CC1)(C2=CC(=CC=C2C)C)CC"}, {"compound_id": 3444624, "pref_name": "(Z)-9-(4-AMMONIUMHYDROCHLORIDE-2-BUTYL)-6-PYRROLYLPURINE", "inchikey": "FPAXOSVZDBRDCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N6.ClH/c14-5-1-2-8-19-10-17-11-12(15-9-16-13(11)19)18-6-3-4-7-18;/h3-4,6-7,9-10H,1-2,5,8,14H2;1H", "smiles": "Cl.NCCCCn1cnc2c(ncnc12)n3cccc3"}, {"compound_id": 3241158, "pref_name": "(2E)-3-(5,5-DIMETHYL-1,3-DIOXAN-2-YL)-2-METHYLPROP-2-ENAL", "inchikey": "IKGLKDCWHOWCMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O3/c1-8(5-11)4-9-12-6-10(2,3)7-13-9/h4-5,9H,6-7H2,1-3H3", "smiles": "CC(C=O)=CC1OCC(C)(C)CO1"}, {"compound_id": 2126866, "pref_name": "GLUTATHIONE", "inchikey": "RWSXRVCMGQZWBV-WDSKDSINSA-N", "inchi": "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O"}, {"compound_id": 3261974, "pref_name": "1-CHLORO-3-(N-ETHYL-M-TOLUIDINO)PROPAN-2-OL HYDROCHLORIDE", "inchikey": "PAXNDVVNHBWLID-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18ClNO.ClH/c1-3-14(9-12(15)8-13)11-6-4-5-10(2)7-11;/h4-7,12,15H,3,8-9H2,1-2H3;1H", "smiles": "Cl.ClCC(O)CN(C1=CC=CC(=C1)C)CC"}, {"compound_id": 3214109, "pref_name": "3-BROMO-5-IODOBENZOIC ACID", "inchikey": "MKJBJYCBKXPQSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrIO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)", "smiles": "[O-]C(=O)c1cc(Br)cc(I)c1"}, {"compound_id": 3225177, "pref_name": "2-[(2-CYANOETHYL)[4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]ETHYL ISOBUTYRATE", "inchikey": "FUPDULJPZHOYCR-UHFFFAOYSA-N", "inchi": "InChI=1/C21H23N5O4/c1-16(2)21(27)30-15-14-25(13-3-12-22)19-8-4-17(5-9-19)23-24-18-6-10-20(11-7-18)26(28)29/h4-11,16H,3,13-15H2,1-2H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=CC=C(C=C2)[N+](=O)[O-])C=C1)CCOC(=O)C(C)C"}, {"compound_id": 3227018, "pref_name": "2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-", "inchikey": "NSYSSMYQPLSPOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3", "smiles": "CC1=CC(=CC(=O)O1)O"}, {"compound_id": 3443687, "pref_name": "2,6-DI(FURAN-2-YL)-3,5-DIMETHYLPIPERIDIN-4-ONE OXIME", "inchikey": "GFLSUBVTMBCASH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3/c1-9-13(17-18)10(2)15(12-6-4-8-20-12)16-14(9)11-5-3-7-19-11/h3-10,14-16,18H,1-2H3", "smiles": "CC1C(NC(C(C)C1=NO)c2occc2)c3occc3"}, {"compound_id": 3241248, "pref_name": "DESMETHYLMORAMIDE", "inchikey": "JRPANCYSRUEJDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O2/c27-23(26-14-7-8-15-26)24(21-9-3-1-4-10-21,22-11-5-2-6-12-22)13-16-25-17-19-28-20-18-25/h1-6,9-12H,7-8,13-20H2", "smiles": "O=C(N1CCCC1)C(CCN2CCOCC2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3215291, "pref_name": "BUTAMIPHOS", "inchikey": "OEYOMNZEMCPTKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-13-9-10(3)7-8-12(13)15(16)17/h7-9,11H,5-6H2,1-4H3,(H,14,21)", "smiles": "CCOP(=S)(NC(C)CC)Oc1cc(C)ccc1[N+]([O-])=O"}, {"compound_id": 3254533, "pref_name": "TRIPOTASSIUM 2,5-BIS[4-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZAMIDO]BENZENESULPHONATE", "inchikey": "OPLVQYDZWCACHA-UHFFFAOYSA-K", "inchi": "InChI=1/C40H32N10O13S3.3K/c1-22-35(39(53)49(47-22)29-12-16-31(17-13-29)64(55,56)57)45-43-26-7-3-24(4-8-26)37(51)41-28-11-20-33(34(21-28)66(61,62)63)42-38(52)25-5-9-27(10-6-25)44-46-36-23(2)48-50(40(36)54)30-14-18-32(19-15-30)65(58,59)60;;;/h3-21,35-36H,1-2H3,(H,41,51)(H,42,52)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;/q;3*+1/p-3", "smiles": "[K+].[K+].[K+].O=C(NC1=CC=C(NC(=O)C2=CC=C(N=NC3C(=O)N(N=C3C)C4=CC=C(C=C4)S(=O)(=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-])C5=CC=C(N=NC6C(=O)N(N=C6C)C7=CC=C(C=C7)S(=O)(=O)[O-])C=C5"}, {"compound_id": 3237782, "pref_name": "SODIUM SULFIDE (NA2S)", "inchikey": "GRVFOGOEDUUMBP-UHFFFAOYSA-N", "inchi": "InChI=1S/2Na.S/q2*+1;-2", "smiles": "[Na+].[Na+].[S--]"}, {"compound_id": 2318615, "pref_name": "TARTARIC ACID", "inchikey": "FEWJPZIEWOKRBE-LWMBPPNESA-N", "inchi": "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1", "smiles": "O=C(O)[C@@H](O)[C@H](O)C(=O)O"}, {"compound_id": 3244474, "pref_name": "2-[[3-[(1-OXOALLYL)OXY]-2,2-BIS[[(1-OXOALLYL)OXY]METHYL]PROPOXY]METHYL]-2-[[(1-OXOALLYL)OXY]METHYL]-1,3-PROPANEDIYL DIACRYLATE", "inchikey": "MPIAGWXWVAHQBB-UHFFFAOYSA-N", "inchi": "InChI=1/C28H34O13/c1-7-21(29)36-15-27(16-37-22(30)8-2,17-38-23(31)9-3)13-35-14-28(18-39-24(32)10-4,19-40-25(33)11-5)20-41-26(34)12-6/h7-12H,1-6,13-20H2", "smiles": "O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)C=C"}, {"compound_id": 3240888, "pref_name": "ETHYL FURFURYL SULFIDE", "inchikey": "WGQJSONNMGREEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10OS/c1-2-9-6-7-4-3-5-8-7/h3-5H,2,6H2,1H3", "smiles": "CCSCC1=CC=CO1"}, {"compound_id": 3208196, "pref_name": "CLORANOLOL", "inchikey": "XYCMOTOFHFTUIU-JTQLQIEISA-N", "inchi": "InChI=1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3/t10-/m0/s1", "smiles": "CC(C)(C)NC[C@H](O)COc1cc(Cl)ccc1Cl"}, {"compound_id": 3223015, "pref_name": "ETHYL 6-BROMOHEXANOATE", "inchikey": "DXBULVYHTICWKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15BrO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H3", "smiles": "CCOC(=O)CCCCCBr"}, {"compound_id": 3241446, "pref_name": "4-PIPERIDINECARBOXALDEHYDE, 4-PHENYL-", "inchikey": "XCENPWBBAXQVCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO/c14-10-12(6-8-13-9-7-12)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2", "smiles": "O=CC1(CCNCC1)c1ccccc1"}, {"compound_id": 3200413, "pref_name": "(5,6-DICHLORO-2-METHYLBENZIMIDAZOL-1-YL)-ETHYL ACETATE", "inchikey": "SNYPYUFXVIJUNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12Cl2N2O2/c1-7-15-11-5-9(13)10(14)6-12(11)16(7)3-4-18-8(2)17/h5-6H,3-4H2,1-2H3", "smiles": "CC(=O)OCCn1c(C)nc2cc(Cl)c(Cl)cc12"}, {"compound_id": 3220656, "pref_name": "NONYL 2-(4-CHLORO-2-METHYLPHENOXY)PROPIONATE", "inchikey": "VMZHHUIAVZRZKL-UHFFFAOYSA-N", "inchi": "InChI=1/C19H29ClO3/c1-4-5-6-7-8-9-10-13-22-19(21)16(3)23-18-12-11-17(20)14-15(18)2/h11-12,14,16H,4-10,13H2,1-3H3", "smiles": "O=C(OCCCCCCCCC)C(OC1=CC=C(Cl)C=C1C)C"}, {"compound_id": 3214024, "pref_name": "OCTAN-2-YL BENZOATE", "inchikey": "WARXKCSTKHDFFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-3-4-5-7-10-13(2)17-15(16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3", "smiles": "C1=CC=CC=C1C(=O)OC(CCCCCC)C"}, {"compound_id": 3430765, "pref_name": "2-(4-CHLOROPHENYL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "PTXUJRTVWRYYTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16)", "smiles": "Clc1ccc(cc1)c2nc3ccccc3[nH]2"}, {"compound_id": 3259015, "pref_name": "(6-METHOXY-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTAN-3-YL) 2-HYDROXY-2,2-DIPHENYLACETATE (PALEROL)", "inchikey": "UOGRTPHUCQXAJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30NO4/c1-25(2)19-14-20(16-21(25)22(15-19)28-3)29-23(26)24(27,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-22,27H,14-16H2,1-3H3/q+1", "smiles": "COC1CC2CC(CC1[N+]2(C)C)OC(=O)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 2123966, "pref_name": "FENOFIBRIC ACID", "inchikey": "MQOBSOSZFYZQOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)", "smiles": "CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O"}, {"compound_id": 3234439, "pref_name": "DISODIUM 1,5-DIHYDROXYPENTANE-1,5-DISULPHONATE", "inchikey": "YVGZCLMIVQGEPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O8S2/c6-4(14(8,9)10)2-1-3-5(7)15(11,12)13/h4-7H,1-3H2,(H,8,9,10)(H,11,12,13)", "smiles": "[Na+].[Na+].OC(CCCC(O)[S]([O-])(=O)=O)[S]([O-])(=O)=O;[K+].[K+].OC(CCCC(O)[S]([O-])(=O)=O)[S]([O-])(=O)=O;[Na+].[Na+].OC(CCCC(O)S([O-])(=O)=O)S([O-])(=O)=O"}, {"compound_id": 3257462, "pref_name": "1-NAPHTHALENESULFONIC ACID, 4-HYDROXY-3-NITROSO-", "inchikey": "GASPSNIEUBWWJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,12H,(H,14,15,16)", "smiles": "Oc1c2ccccc2c(cc1N=O)S(=O)(=O)O"}, {"compound_id": 3215508, "pref_name": "6'-(DIETHYLAMINO)-2'-(PHENYLAMINO)SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "SVTBGPICDZDBFU-UHFFFAOYSA-N", "inchi": "InChI=1/C30H26N2O3/c1-3-32(4-2)22-15-16-25-28(19-22)34-27-17-14-21(31-20-10-6-5-7-11-20)18-26(27)30(25)24-13-9-8-12-23(24)29(33)35-30/h5-19,31H,3-4H2,1-2H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)NC=5C=CC=CC5)N(CC)CC)C=6C=CC=CC16"}, {"compound_id": 3438416, "pref_name": "1-[2-(4-CHLORO-PHENYL)-2-OXO-ETHYL]-2-PHENYL-1H-INDOLE-3YL)METHYLENE)SEMICARBAZONE", "inchikey": "GHKHQPVCYXFOEE-MZJWZYIUSA-N", "inchi": "InChI=1S/C24H19ClN4O2/c25-18-12-10-16(11-13-18)22(30)15-29-21-9-5-4-8-19(21)20(14-27-28-24(26)31)23(29)17-6-2-1-3-7-17/h1-14H,15H2,(H3,26,28,31)/b27-14+", "smiles": "NC(=O)N\\N=C\\c1c(c2ccccc2)n(CC(=O)c3ccc(Cl)cc3)c4ccccc14"}, {"compound_id": 3429409, "pref_name": "N-(4-CHLOROPHENYL)-5-HYDROXY-3-OXO-1,2-DIPHENYL-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBOXAMIDE ", "inchikey": "XBZDZUQDUMIIPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN3O3/c23-15-11-13-16(14-12-15)24-20(27)19-21(28)25(17-7-3-1-4-8-17)26(22(19)29)18-9-5-2-6-10-18/h1-14,28H,(H,24,27)", "smiles": "OC1=C(C(=O)Nc2ccc(Cl)cc2)C(=O)N(N1c3ccccc3)c4ccccc4"}, {"compound_id": 3250906, "pref_name": "2-BUTENAL, 2-METHYL-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-", "inchikey": "JJHZLPJQTHPGEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h6-7,10,13H,5,8-9H2,1-4H3", "smiles": "CC(C=O)=C/CC1C(=CCCC1(C)C)C"}, {"compound_id": 3235195, "pref_name": "3-(2-AMMONIOETHYL)-5-HYDROXY-1H-INDOLIUM OXALATE", "inchikey": "VTBOICJSERLVPD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12N2O.C2H2O4/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;3-1(4)2(5)6/h1-2,5-6,12-13H,3-4,11H2;(H,3,4)(H,5,6)", "smiles": "[NH3+]CCC1=C[NH+]c2ccc(O)cc12.[O-]C(=O)C(=O)[O-]"}, {"compound_id": 3427827, "pref_name": "DIOSMETIN", "inchikey": "MBNGWHIJMBWFHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3", "smiles": "COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 3230370, "pref_name": "PHENOL, OCTYL-, DIHYDROGEN PHOSPHATE", "inchikey": "LCQIKBDZONOEOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23O4P/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18-19(15,16)17/h9-12H,2-8H2,1H3,(H2,15,16,17)", "smiles": "CCCCCCCCc1ccc(OP(=O)(O)O)cc1"}, {"compound_id": 3460269, "pref_name": "6-(3-(4-(4-CHLOROPHENYL)PIPERAZIN-1-YL)PROPYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "URHRUFGDMZQEAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN4/c21-17-4-6-18(7-5-17)25-12-10-24(11-13-25)9-1-2-16-3-8-19-20(14-16)23-15-22-19/h3-8,14-15H,1-2,9-13H2,(H,22,23)", "smiles": "Clc1ccc(cc1)N2CCN(CCCc3ccc4nc[nH]c4c3)CC2"}, {"compound_id": 3441021, "pref_name": "METHYL 3-(4-N,N DIMETHYLAMINOPHENYL)PROPANOATE", "inchikey": "HVYROIVYQCOYBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-13(2)11-7-4-10(5-8-11)6-9-12(14)15-3/h4-5,7-8H,6,9H2,1-3H3", "smiles": "COC(=O)CCc1ccc(cc1)N(C)C"}, {"compound_id": 3247729, "pref_name": "FLUNIDAZOLE", "inchikey": "OQKHPZHGTCHGOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10FN3O3/c12-9-3-1-8(2-4-9)11-13-7-10(15(17)18)14(11)5-6-16/h1-4,7,16H,5-6H2", "smiles": "OCCn1c(cnc1c2ccc(F)cc2)[N+]([O-])=O"}, {"compound_id": 3441344, "pref_name": "2-BUTYL-4-CHLORO-5-((5-PHENYL-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "FGLKANLZGVTMKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN4O3/c1-2-3-9-22-17(23)15(18)13(10-19-22)24-11-14-20-21-16(25-14)12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3", "smiles": "CCCCN1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccccc3"}, {"compound_id": 3243546, "pref_name": "1H-BENZOTRIAZOLE-5-CARBOXYLIC ACID", "inchikey": "GUOVBFFLXKJFEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)", "smiles": "c1cc2c(cc1C(=O)O)nn[nH]2"}, {"compound_id": 3235936, "pref_name": "5-AMINO-2,4-DIHYDRO-4-(PHENYLAZO)-3H-PYRAZOL-3-ONE", "inchikey": "KARWINWPVZJLQK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9N5O/c10-8-7(9(15)14-13-8)12-11-6-4-2-1-3-5-6/h1-5,7H,(H2,10,13)(H,14,15)", "smiles": "O=C1NN=C(N)C1N=NC=2C=CC=CC2"}, {"compound_id": 3453498, "pref_name": "N-(3,5-DIFLUOROPHENYL)-2-(2-OXOINDOLIN-3-YLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "KVCNCPMZPXTJLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F2N4OS/c16-8-5-9(17)7-10(6-8)18-15(23)21-20-13-11-3-1-2-4-12(11)19-14(13)22/h1-7H,(H2,18,21,23)(H,19,20,22)", "smiles": "Fc1cc(F)cc(NC(=S)N\\N=C\\2/C(=O)Nc3ccccc23)c1"}, {"compound_id": 3453702, "pref_name": "(S)-ALLYL 2-(6-FLUORO-7-(2,4,6-TRIFLUOROPHENYL)PYRIDO[2,3-B]PYRAZIN-8-YLAMINO)-3-METHYLBUTANOATE", "inchikey": "TUIVYWIEOBSLTH-INIZCTEOSA-N", "inchi": "InChI=1S/C21H18F4N4O2/c1-4-7-31-21(30)16(10(2)3)28-17-15(14-12(23)8-11(22)9-13(14)24)19(25)29-20-18(17)26-5-6-27-20/h4-6,8-10,16H,1,7H2,2-3H3,(H,27,28,29)/t16-/m0/s1", "smiles": "CC(C)[C@H](Nc1c(c(F)nc2nccnc12)c3c(F)cc(F)cc3F)C(=O)OCC=C"}, {"compound_id": 3223032, "pref_name": "PROPARGYL ALCOHOL", "inchikey": "TVDSBUOJIPERQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2", "smiles": "OCC#C"}, {"compound_id": 3439725, "pref_name": "3-(2-((PIPERIDIN-1-YL)METHYLAMINO)-6-(4-BROMOPHENYL)PYRIMIDIN-4-YL)-6-BROMO-2H-CHROMEN-2-ONE", "inchikey": "SBDFCHKXPCHJQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22Br2N4O2/c26-18-6-4-16(5-7-18)21-14-22(30-25(29-21)28-15-31-10-2-1-3-11-31)20-13-17-12-19(27)8-9-23(17)33-24(20)32/h4-9,12-14H,1-3,10-11,15H2,(H,28,29,30)", "smiles": "Brc1ccc(cc1)c2cc(nc(NCN3CCCCC3)n2)C4=Cc5cc(Br)ccc5OC4=O"}, {"compound_id": 2128355, "pref_name": "TAMSULOSIN", "inchikey": "DRHKJLXJIQTDTD-OAHLLOKOSA-N", "inchi": "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1", "smiles": "CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1"}, {"compound_id": 2127298, "pref_name": "MAVACAMTEN", "inchikey": "RLCLASQCAPXVLM-NSHDSACASA-N", "inchi": "InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1", "smiles": "CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O"}, {"compound_id": 3253035, "pref_name": "1-(1,3-BENZODIOXOL-5-YL)-N-METHYLPROPAN-2-AMINE HYDROCHLORIDE", "inchikey": "LUWHVONVCYWRMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO2.ClH/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10;/h3-4,6,8,12H,5,7H2,1-2H3;1H", "smiles": "Cl.CNC(C)CC1=CC=C2OCOC2=C1"}, {"compound_id": 2321026, "pref_name": "VILANTEROL .ALPHA.-PHENYL CINNAMATE", "inchikey": "KAMFDHLRBHTIMJ-AZDLLSQWSA-N", "inchi": "InChI=1S/C24H33Cl2NO5.C15H12O2/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28;16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h5-9,14,24,27-30H,1-4,10-13,15-17H2;1-11H,(H,16,17)/b;14-11+/t24-;/m0./s1", "smiles": "O=C(O)/C(=C/c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O"}, {"compound_id": 3221605, "pref_name": "9-FLUORO-11\u00df,17-DIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-[TRICYCLO[3.3.1.13,7]DEC-1-YLFORMATE]", "inchikey": "NNYUDLQXONVMAY-UHFFFAOYSA-N", "inchi": "InChI=1/C33H43FO6/c1-18-8-25-24-5-4-22-12-23(35)6-7-29(22,2)32(24,34)26(36)16-30(25,3)33(18,39)27(37)17-40-28(38)31-13-19-9-20(14-31)11-21(10-19)15-31/h6-7,12,18-21,24-26,36,39H,4-5,8-11,13-17H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)C56CC7CC(CC(C7)C5)C6)C4(C)CC(O)C32F)C"}, {"compound_id": 3230643, "pref_name": "HEXADECYL CHLOROACETATE", "inchikey": "XQHTWCIWGQDGOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-18(20)17-19/h2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCl"}, {"compound_id": 3442567, "pref_name": "1-(5-CHLORO-1H-BENZO[D]IMIDAZOL-2-YL)-N-METHYL-N-(QUINOLIN-8-YLMETHYL)METHANAMINE", "inchikey": "MLWYWTOZLOQOFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN4/c1-24(11-14-5-2-4-13-6-3-9-21-19(13)14)12-18-22-16-8-7-15(20)10-17(16)23-18/h2-10H,11-12H2,1H3,(H,22,23)", "smiles": "CN(Cc1cccc2cccnc12)Cc3nc4cc(Cl)ccc4[nH]3"}, {"compound_id": 3238302, "pref_name": "SPIROTETRAMAT", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)", "smiles": "CCOC(=O)OC1=C(C(=O)NC11CCC(CC1)OC)c1cc(C)ccc1C"}, {"compound_id": 3442838, "pref_name": "(E)-N'-(2-HYDROXYBENZYLIDENE)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "UXPSPHUYSRNTLM-CIAFOILYSA-N", "inchi": "InChI=1S/C20H16N6O2S/c27-18-11-4-2-7-15(18)12-21-22-19(28)13-29-20-23-24-25-26(20)17-10-5-8-14-6-1-3-9-16(14)17/h1-12,27H,13H2,(H,22,28)/b21-12+", "smiles": "Oc1ccccc1\\C=N\\NC(=O)CSc2nnnn2c3cccc4ccccc34"}, {"compound_id": 3257884, "pref_name": "N-L-ALANYLGLYCINE", "inchikey": "CXISPYVYMQWFLE-VKHMYHEASA-N", "inchi": "InChI=1/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)", "smiles": "O=C(O)CNC(=O)C(N)C"}, {"compound_id": 3240171, "pref_name": "4,6,6-TRIMETHYLOXEPAN-2-ONE", "inchikey": "OSKVFHONCZMKCM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-7-4-8(10)11-6-9(2,3)5-7/h7H,4-6H2,1-3H3", "smiles": "O=C1OCC(C)(C)CC(C)C1"}, {"compound_id": 3429366, "pref_name": "2-(4-((4'-CHLORO-4-(N-METHYLISOBUTYRAMIDO)BIPHENYL-2-YL)METHOXY)-2-FLUOROPHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "PERCXEHYNNQJAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H37ClFN3O4/c1-23(2)37(44)42(3)29-14-16-31(24-9-12-27(39)13-10-24)26(19-29)22-47-30-15-17-32(33(40)21-30)36-41-34-20-25(38(45)46)11-18-35(34)43(36)28-7-5-4-6-8-28/h9-21,23,28H,4-8,22H2,1-3H3,(H,45,46)", "smiles": "CC(C)C(=O)N(C)c1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3198992, "pref_name": "1-BUTYNE, 3-CHLORO-3-METHYL-", "inchikey": "QSILYWCNPOLKPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7Cl/c1-4-5(2,3)6/h1H,2-3H3", "smiles": "CC(C)(Cl)C#C"}, {"compound_id": 3239673, "pref_name": "INDENOLOL", "inchikey": "MPGBPFMOOXKQRX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21NO2/c1-11(2)16-9-13(17)10-18-15-8-4-6-12-5-3-7-14(12)15/h3-4,6-8,11,13,16-17H,5,9-10H2,1-2H3", "smiles": "OC(COC1=CC=CC2=C1C=CC2)CNC(C)C"}, {"compound_id": 3210008, "pref_name": "6-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-\u00df-D-GLUCOSE", "inchikey": "MZVJLQGKLDLTTO-NIECQZCASA-N", "inchi": "InChI=1S/C12H22O10/c1-3-5(13)7(15)6(14)4(21-3)2-20-12-10(18)8(16)9(17)11(19)22-12/h3-19H,2H2,1H3/t3-,4-,5-,6-,7+,8+,9+,10-,11+,12-/m0/s1", "smiles": "C[C@@H]1O[C@@H](CO[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3437132, "pref_name": "3-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(3,4-DICHLOROPHENYL)PROPANAMIDE", "inchikey": "OTDWDQNDRSPBHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N6O2S/c19-12-6-5-11(9-13(12)20)21-16(27)7-8-29-18-24-23-17(28-18)10-26-15-4-2-1-3-14(15)22-25-26/h1-6,9H,7-8,10H2,(H,21,27)", "smiles": "Clc1ccc(NC(=O)CCSc2oc(Cn3nnc4ccccc34)nn2)cc1Cl"}, {"compound_id": 3220164, "pref_name": "O-ISOPROPYL ACETAMINOPHEN", "inchikey": "QCSNJTIWCIMFFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8(2)14-11-6-4-10(5-7-11)12-9(3)13/h4-8H,1-3H3,(H,12,13)", "smiles": "CC(C)Oc1ccc(cc1)N=C(C)O"}, {"compound_id": 3262163, "pref_name": "QUINAZOLINE", "inchikey": "JWVCLYRUEFBMGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H", "smiles": "c1cc2cncnc2cc1"}, {"compound_id": 3242446, "pref_name": "1-METHYLINDAN-4-OL", "inchikey": "VQCXOLDXRRLVAF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O/c1-7-5-6-9-8(7)3-2-4-10(9)11/h2-4,7,11H,5-6H2,1H3", "smiles": "OC1=CC=CC2=C1CCC2C"}, {"compound_id": 3439930, "pref_name": "TERT-BUTYL 6,8-DIMETHOXY-1-((2'-METHOXYBIPHENYL-4-YL)METHYL)-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE", "inchikey": "RBYHPJUCNVGMCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H35NO5/c1-30(2,3)36-29(32)31-16-15-22-18-23(33-4)19-27(35-6)28(22)25(31)17-20-11-13-21(14-12-20)24-9-7-8-10-26(24)34-5/h7-14,18-19,25H,15-17H2,1-6H3", "smiles": "COc1cc2CCN(C(Cc3ccc(cc3)c4ccccc4OC)c2c(OC)c1)C(=O)OC(C)(C)C"}, {"compound_id": 3209351, "pref_name": "2-{5-[(DICHLOROPHOSPHORYL)AMINO]-1,2,4-THIADIAZOL-3-YL}-(Z)-2-(ETHOXYIMINO)ACETYL CHLORIDE, (2Z)-2-[5-[(DICHLOROPHOSPHORYL)AMINO]-1,2,4-THIADIAZOL-3-YL]-2-(ETHOXYIMINO)ACETYL CHLORIDE, 2-(5-[(DICHLOROPHOSPHOPHORYL)AMINO]-1,2,4-THIADIAZOL-3-YL)-(Z)-2-(ETHOXYIMINO)ACETYL CHLORIDE", "inchikey": "QZZOGRZCLZKNBM-QDEBKDIKSA-N", "inchi": "InChI=1S/C6H6Cl3N4O3PS/c1-2-16-11-3(4(7)14)5-10-6(18-13-5)12-17(8,9)15/h2H2,1H3,(H,10,12,13,15)/b11-3+", "smiles": "CCON=C(/C(Cl)=O)c1nsc(NP(Cl)(Cl)=O)n1"}, {"compound_id": 3441964, "pref_name": "5-(1-ALLYL-1H-INDOL-3-YL)-4-BROMOOXAZOLE", "inchikey": "KXHMDHMUARADGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrN2O/c1-2-7-17-8-11(13-14(15)16-9-18-13)10-5-3-4-6-12(10)17/h2-6,8-9H,1,7H2", "smiles": "Brc1ncoc1c2cn(CC=C)c3ccccc23"}, {"compound_id": 3209290, "pref_name": "2,4-DICHLOROPHENOL", "inchikey": "HFZWRUODUSTPEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H", "smiles": "Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3238004, "pref_name": "BENZOIC ACID, 4-(BROMOMETHYL)-", "inchikey": "CQQSQBRPAJSTFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)c1ccc(CBr)cc1"}, {"compound_id": 3247821, "pref_name": "4-DIAZONIO-3-HYDROXY-7-NITRONAPHTHALENE-1-SULFONATE", "inchikey": "CCFWJWRQXDDAEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5N3O6S/c11-12-10-6-2-1-5(13(15)16)3-7(6)9(4-8(10)14)20(17,18)19/h1-4H,(H-,14,17,18,19)", "smiles": "Oc1cc(c2cc(ccc2c1[N+]#N)[N+]([O-])=O)S([O-])(=O)=O"}, {"compound_id": 3451702, "pref_name": "3-(4-CHLOROPHENYL)-2-(2-MERCAPTOQUINOLIN-3-YL)THIAZOLIDIN-4-ONE", "inchikey": "QZASOOBVESZUFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN2OS2/c19-12-5-7-13(8-6-12)21-16(22)10-24-18(21)14-9-11-3-1-2-4-15(11)20-17(14)23/h1-9,18H,10H2,(H,20,23)", "smiles": "Sc1nc2ccccc2cc1C3SCC(=O)N3c4ccc(Cl)cc4"}, {"compound_id": 3257422, "pref_name": "2BETA-HYDROXY-17BETA-ETHINYLESTRADIOL", "inchikey": "SYRDZWUTDZQTTL-PQLHGUBISA-N", "inchi": "InChI=1S/C21H26O3/c1-4-21(24)10-7-18-19(2)8-5-13-11-16(22)17(23)12-14(13)15(19)6-9-20(18,21)3/h1,11-12,15,18,22-24H,5-10H2,2-3H3/t15-,18+,19-,20+,21+/m1/s1", "smiles": "C#C[C@@]1(CC[C@H]2[C@]3(C)CCc4cc(c(cc4[C@H]3CC[C@]12C)O)O)O"}, {"compound_id": 3440888, "pref_name": "N-(5-CHLORO-2-METHYLPHENYL)-5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "ZCSRKJWIVPIKTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN5O2S/c1-8-4-5-11(15)7-12(8)19-23(21,22)14-17-13-6-9(2)16-10(3)20(13)18-14/h4-7,19H,1-3H3", "smiles": "Cc1cc2nc(nn2c(C)n1)S(=O)(=O)Nc3cc(Cl)ccc3C"}, {"compound_id": 3208876, "pref_name": "PIRIDOCAINE", "inchikey": "BMIJYAZXNZEMLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O2/c15-13-7-2-1-6-12(13)14(17)18-10-8-11-5-3-4-9-16-11/h1-2,6-7,11,16H,3-5,8-10,15H2", "smiles": "Nc1ccccc1C(=O)OCCC2CCCCN2"}, {"compound_id": 3450314, "pref_name": "N-(2-SEC-BUTYLTHIOPHEN-3-YL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "UECCMHQWKSPAAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16F3N3OS/c1-4-8(2)11-10(5-6-22-11)18-13(21)9-7-20(3)19-12(9)14(15,16)17/h5-8H,4H2,1-3H3,(H,18,21)", "smiles": "CCC(C)c1sccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3250659, "pref_name": "3-METHOXYPHENETHYL ALCOHOL", "inchikey": "UPPGEJSCUZMCMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3", "smiles": "COc1cc(CCO)ccc1"}, {"compound_id": 3250282, "pref_name": "14-HYDROXY-3,6,9,12-TETRAOXATETRADECYL ACRYLATE", "inchikey": "GYIXDFJDLKMWAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O7/c1-2-13(15)20-12-11-19-10-9-18-8-7-17-6-5-16-4-3-14/h2,14H,1,3-12H2", "smiles": "OCCOCCOCCOCCOCCOC(=O)C=C"}, {"compound_id": 2318611, "pref_name": "ROLUPERIDONE", "inchikey": "RNRYULFRLCBRQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2", "smiles": "O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1"}, {"compound_id": 3238152, "pref_name": "PERFLUORO(2-PROPOXYPROPANOATE)", "inchikey": "CSEBNABAWMZWIF-UHFFFAOYSA-M", "inchi": "InChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)/p-1", "smiles": "C(=O)([O-])C(F)(C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3259193, "pref_name": "3,7-DIMETHYLOCT-6-ENYL 4-METHYLVALERATE", "inchikey": "GABKAFYIQCMTDH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O2/c1-13(2)7-6-8-15(5)11-12-18-16(17)10-9-14(3)4/h7,14-15H,6,8-12H2,1-5H3", "smiles": "O=C(OCCC(C)CCC=C(C)C)CCC(C)C"}, {"compound_id": 3212371, "pref_name": "6-METHOXYLUTEOLIN", "inchikey": "FHHSEFRSDKWJKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3", "smiles": "COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)O"}, {"compound_id": 3430199, "pref_name": "N-(4-CYANOPHENYL)-2-(2-(2,4-DIFLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "CQMSBNRTUSRGMM-CLCOLTQESA-N", "inchi": "InChI=1S/C19H14F2N4OS/c1-25-15(9-18(26)23-14-5-2-12(10-22)3-6-14)11-27-19(25)24-17-7-4-13(20)8-16(17)21/h2-8,11H,9H2,1H3,(H,23,26)/b24-19-", "smiles": "CN1C(=CS/C/1=N\\c2ccc(F)cc2F)CC(=O)Nc3ccc(cc3)C#N"}, {"compound_id": 3213166, "pref_name": "6-CHLORO-2-[2-(1-ETHYL-2,3-DIHYDRO-5-METHYL-3-OXO-2-PHENYL-1H-PYRAZOL-4-YL)VINYL]-1,3-DIPHENYL-1H-IMIDAZO[4,5-B]QUINOXALINIUM PERCHLORATE", "inchikey": "CXKNWSPBCJLKBW-QPNALZDCSA-N", "inchi": "InChI=1/C35H29ClN6O.ClHO4/c1-3-39-24(2)29(35(43)42(39)28-17-11-6-12-18-28)20-22-32-40(26-13-7-4-8-14-26)33-34(41(32)27-15-9-5-10-16-27)38-31-23-25(36)19-21-30(31)37-33;2-1(3,4)5/h4-23,32H,3H2,1-2H3;(H,2,3,4,5)", "smiles": "O=C1C(C=CC2N(C=3C=CC=CC3)C4=NC=5C=C(Cl)C=CC5N=C4[NH+]2C=6C=CC=CC6)=C(N(N1C=7C=CC=CC7)CC)C.O=Cl(=O)(=O)[O-]"}, {"compound_id": 3210945, "pref_name": "2,3',5-TRIBROMOBIPHENYL", "inchikey": "HSYRZFKOZZOCNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H", "smiles": "BrC1=CC=CC(=C1)C1=CC(Br)=CC=C1Br;Brc1cccc(c1)c2cc(Br)ccc2Br"}, {"compound_id": 3433085, "pref_name": "5-METHOXY-3-(4-METHOXYBENZYLAMINO)-2-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "QQZWRPPHSRGBSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO4/c1-12-18(21-11-13-7-9-14(24-2)10-8-13)20(23)17-15(19(12)22)5-4-6-16(17)25-3/h4-10,21H,11H2,1-3H3", "smiles": "COc1ccc(CNC2=C(C)C(=O)c3cccc(OC)c3C2=O)cc1"}, {"compound_id": 3442496, "pref_name": "(3R)-ETHYL 3-((3AR,6S)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(FURAN-2-YLAMINO)PROPANOATE", "inchikey": "PULFWRXGHUFZKO-CBYWCKDCSA-N", "inchi": "InChI=1S/C23H29NO7/c1-4-26-18(25)13-16(24-17-11-8-12-27-17)19-20(28-14-15-9-6-5-7-10-15)21-22(29-19)31-23(2,3)30-21/h5-12,16,19-22,24H,4,13-14H2,1-3H3/t16?,19-,20+,21-,22-/m1/s1", "smiles": "CCOC(=O)CC(Nc1occc1)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc4ccccc4"}, {"compound_id": 3237489, "pref_name": "HEXAFLUOROGLUTARYL DIFLUORIDE", "inchikey": "XAKMJUAGVWKMOB-UHFFFAOYSA-N", "inchi": "InChI=1/C5F8O2/c6-1(14)3(8,9)5(12,13)4(10,11)2(7)15", "smiles": "O=C(F)C(F)(F)C(F)(F)C(F)(F)C(=O)F"}, {"compound_id": 3251143, "pref_name": "DIMETHYLAMINOETHYL STEARATE", "inchikey": "SXIOLYXSOHUULZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23(2)3/h4-21H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCN(C)C"}, {"compound_id": 3450878, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(DIMETHYLAMINO)METHYL)PHENYL)-1,1,1-TRIFLUOROMETHANESULFONAMIDE", "inchikey": "GCRTYNXGJJVYFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F3N4O4S/c1-23(2)14(15-20-12(26-3)9-13(21-15)27-4)10-7-5-6-8-11(10)22-28(24,25)16(17,18)19/h5-9,14,22H,1-4H3", "smiles": "COc1cc(OC)nc(n1)C(N(C)C)c2ccccc2NS(=O)(=O)C(F)(F)F"}, {"compound_id": 3215228, "pref_name": "HEPTENOPHOS", "inchikey": "GBAWQJNHVWMTLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3", "smiles": "COP(=O)(OC)OC1=C(Cl)C2C=CCC12"}, {"compound_id": 3215443, "pref_name": "BIS-(2-CHLOROETHYL)SULFIDE", "inchikey": "QKSKPIVNLNLAAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2", "smiles": "ClCCSCCCl"}, {"compound_id": 3447434, "pref_name": "(E/Z)-(2-((2-CHLOROPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "JNUXYRGFZBJKNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O3/c1-22-21-18(16-10-11-24-20-16)14-7-3-2-6-13(14)12-23-17-9-5-4-8-15(17)19/h2-11H,12H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccccc3Cl"}, {"compound_id": 3255758, "pref_name": "(1S-(1ALPHA(E),5BETA))-1-(5-ISOPROPYL-2-METHYL-2-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE", "inchikey": "NDIIRIBTDFAWIS-PBJSTTKNSA-N", "inchi": "InChI=1S/C14H22O/c1-5-6-14(15)13-9-12(10(2)3)8-7-11(13)4/h5-7,10,12-13H,8-9H2,1-4H3/b6-5-/t12-,13+/m1/s1", "smiles": "CC=CC(=O)C1CC(CC=C1C)C(C)C"}, {"compound_id": 3428533, "pref_name": "INDOLYLYLMALEIMIDE 2", "inchikey": "COCSQCRETSHJCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N3O5/c32-27-25-21-17-30(23-7-3-1-5-19(21)23)9-11-34-13-15-36-16-14-35-12-10-31-18-22(26(25)28(33)29-27)20-6-2-4-8-24(20)31/h1-8,17-18H,9-16H2,(H,29,32,33)", "smiles": "O=C1NC(=O)C2=C1c3cn(CCOCCOCCOCCn4cc2c5ccccc45)c6ccccc36"}, {"compound_id": 3224376, "pref_name": "12-HYDROXYNEVIRAPINE O-GLUCURONIDE", "inchikey": "KZGVXPVTFDGWPX-RDPCRGLVSA-N", "inchi": "InChI=1S/C21H22N4O8/c1-8-4-6-23-18-12(8)24-19(29)9-3-2-5-22-17(9)25(18)10-7-11(10)32-21-15(28)13(26)14(27)16(33-21)20(30)31/h2-6,10-11,13-16,21,26-28H,7H2,1H3,(H,24,29)(H,30,31)/t10?,11?,13-,14-,15+,16-,21?/m0/s1", "smiles": "Cc1ccnc2c1N=C(c1cccnc1N2C1CC1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 2122869, "pref_name": "ACITRETIN", "inchikey": "IHUNBGSDBOWDMA-AQFIFDHZSA-N", "inchi": "InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+", "smiles": "COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C"}, {"compound_id": 3448222, "pref_name": "2,2-DICHLORO-N-(2-(4-CHLOROPHENYL)PROPYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "CMVDAOILZOOFSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20Cl3NO/c1-4-15(11(3)16(15,18)19)14(21)20-9-10(2)12-5-7-13(17)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,20,21)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCC(C)c2ccc(Cl)cc2"}, {"compound_id": 3258695, "pref_name": "4,4'-DIBROMO-2,2',3,3',5,5',6,6'-OCTAFLUORO-1,1'-BIPHENYL", "inchikey": "YXLMNFVUNLCJJY-UHFFFAOYSA-N", "inchi": "InChI=1/C12Br2F8/c13-3-9(19)5(15)1(6(16)10(3)20)2-7(17)11(21)4(14)12(22)8(2)18", "smiles": "FC1=C(F)C(=C(F)C(F)=C1Br)C2=C(F)C(F)=C(Br)C(F)=C2F"}, {"compound_id": 3253568, "pref_name": "(+/-)-NORFENFLURAMINE", "inchikey": "MLBHFBKZUPLWBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3", "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)N"}, {"compound_id": 3246456, "pref_name": "3-HYDROXY-N-[2-(MORPHOLINO)ETHYL]NAPHTHALENE-2-CARBOXAMIDE HYDROCHLORIDE", "inchikey": "PLLOCNAZCZMBEV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H20N2O3.ClH/c20-16-12-14-4-2-1-3-13(14)11-15(16)17(21)18-5-6-19-7-9-22-10-8-19;/h1-4,11-12,20H,5-10H2,(H,18,21);1H", "smiles": "Cl.O=C(NCCN1CCOCC1)C2=CC=3C=CC=CC3C=C2O"}, {"compound_id": 3458380, "pref_name": "1-(4-(4-CHLOROPHENYL)-4H-1,3-THIAZET-2-YL)-5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "XKLRBFQNPLLWLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16ClF2N3S/c24-16-11-9-15(10-12-16)22-27-23(30-22)29-20(21-17(25)7-4-8-18(21)26)13-19(28-29)14-5-2-1-3-6-14/h1-12,20,22H,13H2", "smiles": "Fc1cccc(F)c1C2CC(=NN2C3=NC(S3)c4ccc(Cl)cc4)c5ccccc5"}, {"compound_id": 3249321, "pref_name": "1,2-DICHLORO-4-(1-CHLOROETHYL)BENZENE", "inchikey": "RFVRMZZXXWUCEA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7Cl3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-5H,1H3", "smiles": "ClC1=CC=C(C=C1Cl)C(Cl)C"}, {"compound_id": 3202734, "pref_name": "BENZOIC ACID, 5-CHLORO-2,4-DIHYDROXY-, METHYL ESTER", "inchikey": "FWVVYIBOMRGUOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO4/c1-13-8(12)4-2-5(9)7(11)3-6(4)10/h2-3,10-11H,1H3", "smiles": "COC(=O)c1cc(Cl)c(O)cc1O"}, {"compound_id": 3429831, "pref_name": "ACETIC ACID 2,4,5-TRIACETOXY-7-METHYL-NAPHTHALEN-1-YL ESTER ", "inchikey": "CVKHJWJWCFKSSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O8/c1-9-6-14-18(15(7-9)24-10(2)20)16(25-11(3)21)8-17(26-12(4)22)19(14)27-13(5)23/h6-8H,1-5H3", "smiles": "CC(=O)Oc1cc(OC(=O)C)c2c(OC(=O)C)cc(C)cc2c1OC(=O)C"}, {"compound_id": 3251010, "pref_name": "1,4-EPOXYCYCLOHEXANE", "inchikey": "YPWFNLSXQIGJCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-2-6-4-3-5(1)7-6/h5-6H,1-4H2/t5-,6+", "smiles": "C1CC2CCC1O2"}, {"compound_id": 3212901, "pref_name": "UROPORPHYRIN I", "inchikey": "DAFUFNRZWDWXJP-JRHDEHKPSA-N", "inchi": "InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-", "smiles": "OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=CC4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4N=C(C=C1/N2)C(CC(O)=O)=C4CCC(O)=O)/C(CC(O)=O)=C3CCC(O)=O"}, {"compound_id": 3246673, "pref_name": "TRIAFUNGIN", "inchikey": "ROINDGIBYTXRFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4/c1-2-4-10(5-3-1)8-13-15-12-9-14-7-6-11(12)16-17-13/h1-7,9H,8H2", "smiles": "C(c1ccccc1)c2nnc3ccncc3n2"}, {"compound_id": 3236480, "pref_name": "PENTANEDIOIC ACID, 3-METHYL-, 1,5-DIETHYL ESTER", "inchikey": "SEWQUYBTRMDUQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-4-13-9(11)6-8(3)7-10(12)14-5-2/h8H,4-7H2,1-3H3", "smiles": "CCOC(=O)CC(C)CC(=O)OCC"}, {"compound_id": 3437473, "pref_name": "4-[4-[4-(2-FLUORO-PHENYL)-PIPERAZIN-1-YL]-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZINE-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "LAXCRJSWYBDICG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H21F4N9O/c30-22-6-2-4-8-24(22)41-11-13-42(14-12-41)27-38-26(37-19-10-9-18(16-34)21(15-19)29(31,32)33)39-28(40-27)43-25-20-5-1-3-7-23(20)35-17-36-25/h1-10,15,17H,11-14H2,(H,37,38,39,40)", "smiles": "Fc1ccccc1N2CCN(CC2)c3nc(Nc4ccc(C#N)c(c4)C(F)(F)F)nc(Oc5ncnc6ccccc56)n3"}, {"compound_id": 3243320, "pref_name": "3,4-DIMETHOXYBENZENEACETALDEHYDE", "inchikey": "RIVVYJWUHXMGSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,6-7H,5H2,1-2H3", "smiles": "COc1c(OC)cc(CC=O)cc1"}, {"compound_id": 3197813, "pref_name": "PIPEROCAINE", "inchikey": "YQKAVWCGQQXBGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3", "smiles": "CC1CCCCN1CCCOC(=O)c1ccccc1"}, {"compound_id": 3216750, "pref_name": "BENZOIC ACID, 2-[(ISOCYANATOSULFONYL)METHYL]-, METHYL ESTER", "inchikey": "HPFGDWSUQHUCBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO5S/c1-16-10(13)9-5-3-2-4-8(9)6-17(14,15)11-7-12/h2-5H,6H2,1H3", "smiles": "COC(=O)c1ccccc1CS(=O)(=O)N=C=O"}, {"compound_id": 3438025, "pref_name": "2-(3-METHYLBENZYLTHIO)-6-OXO-4-(3-(TRIFLUOROMETHYL)PHENYL)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "FAASFVDLKBNTKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F3N3OS/c1-12-4-2-5-13(8-12)11-28-19-25-17(16(10-24)18(27)26-19)14-6-3-7-15(9-14)20(21,22)23/h2-9H,11H2,1H3,(H,25,26,27)", "smiles": "Cc1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3cccc(c3)C(F)(F)F)c1"}, {"compound_id": 3207702, "pref_name": "(E)-2-ETHOXY-N-(2-METHYL-1-PHENYLPROPYLIDENE)ETHYLAMINE", "inchikey": "WLJHVVQTADQJKA-CCEZHUSRSA-N", "inchi": "InChI=1S/C14H21NO/c1-4-16-11-10-15-14(12(2)3)13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3/b15-14+", "smiles": "CCOCCN=C(/C(C)C)c1ccccc1"}, {"compound_id": 3438599, "pref_name": "8-((4-(5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOXY)BUTYL)OXY)-2-METHYLQUINOLINE", "inchikey": "KZUCCXVPWLFKSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22Cl3NO3/c1-17-7-8-18-5-4-6-24(26(18)30-17)31-13-2-3-14-32-25-16-20(28)10-12-23(25)33-22-11-9-19(27)15-21(22)29/h4-12,15-16H,2-3,13-14H2,1H3", "smiles": "Cc1ccc2cccc(OCCCCOc3cc(Cl)ccc3Oc4ccc(Cl)cc4Cl)c2n1"}, {"compound_id": 2127776, "pref_name": "PF-04620110", "inchikey": "GEVVQZHMFVFGLN-HDJSIYSDSA-N", "inchi": "InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-", "smiles": "Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2"}, {"compound_id": 3452082, "pref_name": "(E)-2-(4-METHOXYSTYRYL)-6-BROMO-4H-CHROMEN-4-ONE", "inchikey": "ZGCYJSHVTUTINU-XBXARRHUSA-N", "inchi": "InChI=1S/C18H13BrO3/c1-21-14-6-2-12(3-7-14)4-8-15-11-17(20)16-10-13(19)5-9-18(16)22-15/h2-11H,1H3/b8-4+", "smiles": "COc1ccc(\\C=C\\C2=CC(=O)c3cc(Br)ccc3O2)cc1"}, {"compound_id": 3442312, "pref_name": "12-(4-METHOXY-PHENYL)-9,9-DIMETHYL-8,9,10,12-TETRAHYDROBENZO[A]XANTHENE-11-THIONE", "inchikey": "CIFKUUSZRZEHQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24O2S/c1-26(2)14-21-25(22(29)15-26)23(17-8-11-18(27-3)12-9-17)24-19-7-5-4-6-16(19)10-13-20(24)28-21/h4-13,23H,14-15H2,1-3H3", "smiles": "COc1ccc(cc1)C2C3=C(CC(C)(C)CC3=S)Oc4ccc5ccccc5c24"}, {"compound_id": 3243568, "pref_name": "1,9-NONANEDIOL", "inchikey": "ALVZNPYWJMLXKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2", "smiles": "OCCCCCCCCCO"}, {"compound_id": 3454215, "pref_name": "2-CHLORO-5-{[(2E)-3-(4-{[(2E)-3-[(6-CHLOROPYRIDIN-3-YL)METHYL]-2-(NITROIMINO)IMIDAZOLIDIN-1-YL]METHYL}PHENYL)-2-(NITROIMINO)IMIDAZOLIDIN-1-YL]METHYL}PYRIDINE", "inchikey": "YTPCVZHOTWKRFR-AMLXCYGQSA-N", "inchi": "InChI=1S/C25H24Cl2N10O4/c26-22-7-3-19(13-28-22)16-33-10-9-32(24(33)30-36(38)39)15-18-1-5-21(6-2-18)35-12-11-34(25(35)31-37(40)41)17-20-4-8-23(27)29-14-20/h1-8,13-14H,9-12,15-17H2/b30-24+,31-25+", "smiles": "[O-][N+](=O)\\N=C\\1/N(Cc2ccc(cc2)N3CCN(Cc4ccc(Cl)nc4)/C/3=N\\[N+](=O)[O-])CCN1Cc5ccc(Cl)nc5"}, {"compound_id": 3206416, "pref_name": "FTAXILIDE", "inchikey": "LLECMGGNFBKPRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO3/c1-10-6-5-7-11(2)14(10)17-15(18)12-8-3-4-9-13(12)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)", "smiles": "Cc1cccc(C)c1NC(=O)c2ccccc2C(O)=O"}, {"compound_id": 3251112, "pref_name": "4,6-DIBENZYL-M-CRESOL", "inchikey": "DSGBRCTVPMDCGH-UHFFFAOYSA-N", "inchi": "InChI=1/C21H20O/c1-16-12-21(22)20(14-18-10-6-3-7-11-18)15-19(16)13-17-8-4-2-5-9-17/h2-12,15,22H,13-14H2,1H3", "smiles": "OC=1C=C(C(=CC1CC=2C=CC=CC2)CC=3C=CC=CC3)C"}, {"compound_id": 3210960, "pref_name": "DIETHYL 4-HYDROXY-5-OXOCYCLOPENT-3-ENE-1,3-DICARBOXYLATE", "inchikey": "NJSXXFVJFBCKRK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O6/c1-3-16-10(14)6-5-7(9(13)8(6)12)11(15)17-4-2/h6,13H,3-5H2,1-2H3", "smiles": "O=C(OCC)C1=C(O)C(=O)C(C(=O)OCC)C1"}, {"compound_id": 3249892, "pref_name": "DISODIUM N-(2-CARBOXYETHYL)-N-(1-OXODODECYL)-\u00df-ALANINATE", "inchikey": "JFVDODCSAFMQMH-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H33NO5.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-16(20)19(14-12-17(21)22)15-13-18(23)24;;/h2*2-15H2,1H3,(H,21,22)(H,23,24);;/q;;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])CCN(C(=O)CCCCCCCCCCC)CCC(=O)O.O=C([O-])CCN(C(=O)CCCCCCCCCCC)CCC(=O)O"}, {"compound_id": 3456398, "pref_name": "EPOXY NIMONOL", "inchikey": "MDSOLYLVXRNZBK-RFUZAODLSA-N", "inchi": "InChI=1S/C28H36O6/c1-15(29)33-23-21(31)22-24(2,3)19(30)8-10-25(22,4)18-7-11-26(5)17(16-9-12-32-14-16)13-20-28(26,34-20)27(18,23)6/h8-10,12,14,17-18,20-23,31H,7,11,13H2,1-6H3/t17-,18+,20+,21+,22-,23+,25+,26-,27-,28+/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45[C@]13C)c6cocc6"}, {"compound_id": 3438389, "pref_name": "(S)-3-(8-(HYDROXYMETHYL)-6,7,8,9-TETRAHYDROPYRIDO[1,2-A]INDOL-10-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "XKPHPTHLQNGXJQ-AWEZNQCLSA-N", "inchi": "InChI=1S/C23H21N3O3/c27-13-14-10-11-26-17-9-5-4-8-16(17)19(18(26)12-14)20-21(23(29)25-22(20)28)24-15-6-2-1-3-7-15/h1-9,14,27H,10-13H2,(H2,24,25,28,29)/t14-/m0/s1", "smiles": "OC[C@H]1CCn2c(C1)c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc25"}, {"compound_id": 3223153, "pref_name": "8-HYDROXYQUINOLINE", "inchikey": "MCJGNVYPOGVAJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H", "smiles": "C1=CC2=C(C(=C1)O)N=CC=C2"}, {"compound_id": 2319558, "pref_name": "RAC-3-N-BUTYLPHTHALIDE", "inchikey": "HJXMNVQARNZTEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3", "smiles": "CCCCC1OC(=O)c2ccccc21"}, {"compound_id": 3221475, "pref_name": "BENZENESULFONIC ACID, 2,2'-(1,2-ETHENEDIYL)BIS[5-[(4-AMINO-1-NAPHTHALENYL)AZO]-", "inchikey": "BEOHKTZPLVXCFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H26N6O6S2/c35-29-15-17-31(27-7-3-1-5-25(27)29)39-37-23-13-11-21(33(19-23)47(41,42)43)9-10-22-12-14-24(20-34(22)48(44,45)46)38-40-32-18-16-30(36)26-6-2-4-8-28(26)32/h1-20H,35-36H2,(H,41,42,43)(H,44,45,46)/b10-9+,39-37-,40-38+", "smiles": "Nc1c2ccccc2c(cc1)N=Nc1cc(c(/C=C/c2ccc(cc2S(=O)(=O)O)N=Nc2c3ccccc3c(N)cc2)cc1)S(=O)(=O)O"}, {"compound_id": 3448585, "pref_name": "2-OXO-6-PHENETHYL-2H-PYRAN-4-YL 3-(4-FLUOROPHENYL)ACRYLATE", "inchikey": "QCMMBCWEHZFOAT-UKTHLTGXSA-N", "inchi": "InChI=1S/C22H17FO4/c23-18-10-6-17(7-11-18)9-13-21(24)27-20-14-19(26-22(25)15-20)12-8-16-4-2-1-3-5-16/h1-7,9-11,13-15H,8,12H2/b13-9+", "smiles": "Fc1ccc(\\C=C\\C(=O)OC2=CC(=O)OC(=C2)CCc3ccccc3)cc1"}, {"compound_id": 3259294, "pref_name": "ETHYL (Z)-DOCOS-13-ENOATE", "inchikey": "WFZQLUSOXHIVKL-QXMHVHEDSA-N", "inchi": "InChI=1/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h11-12H,3-10,13-23H2,1-2H3", "smiles": "O=C(OCC)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3197877, "pref_name": "2-(DIMETHYLAMINO)ETHYL ACRYLATE METHOCHLORIDE", "inchikey": "FZGFBJMPSHGTRQ-UHFFFAOYSA-M", "smiles": "[Cl-].C[N+](C)(C)CCOC(=O)C=C"}, {"compound_id": 3434460, "pref_name": "(Z)-2-CHLORO-5-((2-(1-NITRO-2-(5-NITROFURAN-2-YL)VINYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)PYRIDINE HYDROCHLORIC ACID SALT", "inchikey": "NEAQJQQNVSCRLK-OZLKFZLXSA-N", "inchi": "InChI=1S/C15H12ClN5O5.ClH/c16-13-3-1-10(8-18-13)9-19-6-5-17-15(19)12(20(22)23)7-11-2-4-14(26-11)21(24)25;/h1-4,7-8H,5-6,9H2;1H/b12-7-;", "smiles": "Cl.[O-][N+](=O)\\C(=C/c1oc(cc1)[N+](=O)[O-])\\C2=NCCN2Cc3ccc(Cl)nc3"}, {"compound_id": 3261780, "pref_name": "6-[3-(2-ACETAMIDOETHYL)-5-METHOXYINDOL-1-YL]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "GXNGLFUTEZJKRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O8/c1-9(22)20-6-5-10-8-21(13-4-3-11(28-2)7-12(10)13)18-16(25)14(23)15(24)17(29-18)19(26)27/h3-4,7-8,14-18,23-25H,5-6H2,1-2H3,(H,20,22)(H,26,27)", "smiles": "CC(=NCCc1cn(c2ccc(cc12)OC)C1C(C(C(C(C(=O)O)O1)O)O)O)O"}, {"compound_id": 3209847, "pref_name": "ALPHA-HYDROXYTAMOXIFEN", "inchikey": "BPHFBQJMFWCHGH-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/b26-25-", "smiles": "CC(/C(=C(c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1)O"}, {"compound_id": 3459904, "pref_name": "2'-AMINO-5-BROMO-2,5'-DIOXO-5'H-SPIRO[INDOLINE-3,4'-PYRANO[3,2-C]CHROMENE]-3'-CARBONITRILE", "inchikey": "ROIGLWCOSYFJFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10BrN3O4/c21-9-5-6-13-11(7-9)20(19(26)24-13)12(8-22)17(23)28-16-10-3-1-2-4-14(10)27-18(25)15(16)20/h1-7H,23H2,(H,24,26)", "smiles": "NC1=C(C#N)C2(C(=O)Nc3ccc(Br)cc23)C4=C(O1)c5ccccc5OC4=O"}, {"compound_id": 3432895, "pref_name": "4-(3,4-DIMETHOXYBENZYLIDENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE ", "inchikey": "CLWGXFVQBMLUHI-FYJGNVAPSA-N", "inchi": "InChI=1S/C20H21N3O3/c1-14-19(20(24)23(22(14)2)16-8-6-5-7-9-16)21-13-15-10-11-17(25-3)18(12-15)26-4/h5-13H,1-4H3/b21-13+", "smiles": "COc1ccc(\\C=N\\C2=C(C)N(C)N(C2=O)c3ccccc3)cc1OC"}, {"compound_id": 3437903, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-3-(3-METHYLPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "LXLMFWSWUUXCPO-QNEJGDQOSA-N", "inchi": "InChI=1S/C29H27ClN4O2/c1-20-7-5-9-23(17-20)31-32-28-26(21-11-13-25(36-2)14-12-21)19-27(33-15-3-4-16-33)34(29(28)35)24-10-6-8-22(30)18-24/h5-14,17-19H,3-4,15-16H2,1-2H3/b32-31+", "smiles": "COc1ccc(cc1)C2=C(N=Nc3cccc(C)c3)C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3200293, "pref_name": "METHOXYXYLENOL", "inchikey": "UCHRDYUBDZOFBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O2/c1-6-4-8(11-3)5-7(2)9(6)10/h4-5,10H,1-3H3", "smiles": "OC=1C(=CC(OC)=CC1C)C"}, {"compound_id": 3237814, "pref_name": "2,5-CYCLOHEXADIEN-1-ONE, 2,6-BIS(1,1-DIMETHYLETHYL)-4-ETHYLIDENE-", "inchikey": "KEJPWCIDZLVYDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h8-10H,1-7H3", "smiles": "CC=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3426906, "pref_name": "TRIFLURALIN", "inchikey": "ZSDSQXJSNMTJDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3", "smiles": "CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 2320843, "pref_name": "PF-5190457", "inchikey": "ZIUDADZJCKGWKR-AREMUKBSSA-N", "inchi": "InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1", "smiles": "Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1"}, {"compound_id": 3257649, "pref_name": "OLAQUINDOX", "inchikey": "TURHTASYUMWZCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O4/c1-8-11(12(17)13-6-7-16)15(19)10-5-3-2-4-9(10)14(8)18/h2-5,16H,6-7H2,1H3,(H,13,17)", "smiles": "Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-]"}, {"compound_id": 3448777, "pref_name": "N-(4-CHLOROPHENYL)-4-(2,4,6-TRICHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "WENQMWPCQGANGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl4N2S/c16-8-1-3-10(4-2-8)20-15-21-13(7-22-15)14-11(18)5-9(17)6-12(14)19/h1-7H,(H,20,21)", "smiles": 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{"compound_id": 3205054, "pref_name": "1,3-DITHIANE", "inchikey": "WQADWIOXOXRPLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2", "smiles": "C1CSCSC1"}, {"compound_id": 3201393, "pref_name": "PROPANEDIOIC ACID, HYDROXY-", "inchikey": "ROBFUDYVXSDBQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)", "smiles": "OC(C(=O)O)C(=O)O"}, {"compound_id": 3451454, "pref_name": "N-ISOPROPYL-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "GGZXYONABFBNKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3S/c1-10(2)14-13(17)16-9-8-12(15-16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,17)", "smiles": "CC(C)NC(=S)N1CCC(=N1)c2ccccc2"}, {"compound_id": 3433322, "pref_name": "3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-6-STYRYL-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "BMCJLTJCMJLTEE-BQYQJAHWSA-N", "inchi": "InChI=1S/C14H12N6S2/c1-9-12(22-19-15-9)13-16-17-14-20(13)18-11(21-14)8-7-10-5-3-2-4-6-10/h2-8,14,17H,1H3/b8-7+", "smiles": "Cc1nnsc1C2=NNC3SC(=NN23)\\C=C\\c4ccccc4"}, {"compound_id": 3202226, "pref_name": "NCO 650", "inchikey": "HXLJIJAWKVNQNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N3O2/c1-19(2,3)15-8-10-16(11-9-15)24-17(23)14-6-4-13(5-7-14)12-22-18(20)21/h8-11,13-14H,4-7,12H2,1-3H3,(H4,20,21,22)", "smiles": "CC(C)(C)c1ccc(OC(=O)C2CCC(CC2)CN=C(N)N)cc1"}, {"compound_id": 3244886, "pref_name": "1-AMINO-3-[(1,1-DIMETHYLETHYL)AMINO]PROPAN-2-OL", "inchikey": "UIPBHEMSRLPBRL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H18N2O/c1-7(2,3)9-5-6(10)4-8/h6,9-10H,4-5,8H2,1-3H3", "smiles": "OC(CN)CNC(C)(C)C"}, {"compound_id": 3226413, "pref_name": "2H-1,2,3-TRIAZOLO[4,5-B]PYRIDIN-5-AMINE, 2-(4-METHOXYPHENYL)-", "inchikey": "AVWBWRNIAZRTHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5O/c1-18-9-4-2-8(3-5-9)17-15-10-6-7-11(13)14-12(10)16-17/h2-7H,1H3,(H2,13,14,16)", "smiles": "COc1ccc(cc1)n1nc2ccc(N)nc2n1"}, {"compound_id": 3206761, "pref_name": "[D-ASP3,(E)-DHB7]MC-LR", "inchikey": "VDTOBYMILGRBLM-ZUCGMWCSSA-N", "inchi": "InChI=1S/C48H72N10O12/c1-9-32-43(63)52-30(7)42(62)57-36(22-26(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-13-21-51-48(49)50)44(64)55-33(29(6)41(61)56-35(46(66)67)19-20-39(59)53-32)18-17-27(4)23-28(5)38(70-8)24-31-14-11-10-12-15-31/h9-12,14-15,17-18,23,26,28-30,33-38H,13,16,19-22,24-25H2,1-8H3,(H,52,63)(H,53,59)(H,54,60)(H,55,64)(H,56,61)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+,32-9+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=CC)/NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3225355, "pref_name": "SURFACTIN B", "inchikey": "DDULCZLFAKVKJB-JIXKVBNCSA-N", "inchi": "InChI=1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1", "smiles": "CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O"}, {"compound_id": 3202247, "pref_name": "1-HEXADECANESULFONAMIDE, N-1H-INDOL-7-YL-", "inchikey": "HLHGMCHARQAMND-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H40N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-29(27,28)26-23-18-16-17-22-19-20-25-24(22)23/h16-20,25-26H,2-15,21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCS(=O)(=O)Nc1c2[nH]ccc2ccc1"}, {"compound_id": 3232653, "pref_name": "1-BENZYL-1,2,3,4-TETRAHYDROISOQUINOLINE", "inchikey": "YRYCIFUZSUMAAY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2", "smiles": "C(C1NCCC2=CC=CC=C12)C1=CC=CC=C1"}, {"compound_id": 3207386, "pref_name": "CYCLOHEXANEETHANAMINE (9CI)", "inchikey": "HFACYWDPMNWMIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N/c9-7-6-8-4-2-1-3-5-8/h8H,1-7,9H2", "smiles": "NCCC1CCCCC1"}, {"compound_id": 3256360, "pref_name": "2-(6,10,10-TRIMETHYLBICYCLO[7.2.0]UNDECA-2,5-DIEN-2-YL)ETHYL ACETATE", "inchikey": "WXTWOJBDAKYXLP-GWMOXCNNSA-N", "inchi": "InChI=1/C18H28O2/c1-13-6-5-7-15(10-11-20-14(2)19)16-12-18(3,4)17(16)9-8-13/h6-7,16-17H,5,8-12H2,1-4H3", "smiles": "O=C(OCCC1=CCC=C(C)CCC2C1CC2(C)C)C"}, {"compound_id": 3236919, "pref_name": "2,4,5,6-TETRAAMINOPYRIMIDINE SULPHATE MONOHYDRATE", "inchikey": "VARLAZJEGFQKCS-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8N6.H2O4S.H2O/c5-1-2(6)9-4(8)10-3(1)7;1-5(2,3)4;/h5H2,(H6,6,7,8,9,10);(H2,1,2,3,4);1H2", "smiles": "O=S(=O)(O)O.O.N=1C(=NC(N)=C(N)C1N)N"}, {"compound_id": 3198863, "pref_name": "4-[[5-(AMINOCARBONYL)-2-METHYLPHENYL]AZO]-3-HYDROXY-N-(2-METHYLPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "BDBJLAKMKQMELG-UHFFFAOYSA-N", "inchi": "InChI=1/C26H22N4O3/c1-15-7-3-6-10-21(15)28-26(33)20-13-17-8-4-5-9-19(17)23(24(20)31)30-29-22-14-18(25(27)32)12-11-16(22)2/h3-14,31H,1-2H3,(H2,27,32)(H,28,33)", "smiles": "O=C(N)C1=CC=C(C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC=4C=CC=CC4C)=C1)C"}, {"compound_id": 3205451, "pref_name": "AMINES, TALLOW, 2+2 EO (R=CH3)", "inchikey": "NCZFAYAZKANRGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21NO4/c1-10(2-6-13-8-4-11)3-7-14-9-5-12/h11-12H,2-9H2,1H3", "smiles": "CN(CCOCCO)CCOCCO"}, {"compound_id": 3251519, "pref_name": "N-(2-METHYLPHENYL)-3-OXOBUTANAMIDE", "inchikey": "TVZIWRMELPWPPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)", "smiles": "CC(=O)CC(=O)Nc1ccccc1C"}, {"compound_id": 3228463, "pref_name": "BIS(D-GLUCONATO-O1,O2)ZINC", "inchikey": "WHMDKBIGKVEYHS-UHFFFAOYSA-L", "inchi": "InChI=1/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2", "smiles": "OCC(O)C(O)C(O)C(O)C(=O)O[Zn]OC(=O)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3196215, "pref_name": "TRIS(4-BROMOPHENYL)AMINIUM HEXACHLOROANTIMONATE", "inchikey": "JMALIZSAHODQLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Br3N/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H/q+1", "smiles": "Cl[Sb-](Cl)(Cl)(Cl)(Cl)Cl.BrC1=CC=C(C=C1)[N+](C1=CC=C(Br)C=C1)C1=CC=C(Br)C=C1"}, {"compound_id": 3234842, "pref_name": "ETHOMOXANE", "inchikey": "WKRAEDUMAWVCOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO3/c1-3-5-9-16-10-12-11-18-14-8-6-7-13(17-4-2)15(14)19-12/h6-8,12,16H,3-5,9-11H2,1-2H3", "smiles": "CCCCNCC1COc2cccc(c2O1)OCC"}, {"compound_id": 3429324, "pref_name": "ETHYL 6-METHYL-4-(4-NITROPHENYL)-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE ", "inchikey": "ZWSFKZZEYGSZRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-4-6-10(7-5-9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19)", "smiles": "CCOC(=O)C1=C(C)NC(=O)NC1c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3450455, "pref_name": "BIPHENYL-4-YL((2S,3R)-3-(3-BROMOPHENYL)OXIRAN-2-YL)METHANONE", "inchikey": "QDIDYWPMYXWYNL-NHCUHLMSSA-N", "inchi": "InChI=1S/C21H15BrO2/c22-18-8-4-7-17(13-18)20-21(24-20)19(23)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13,20-21H/t20-,21-/m1/s1", "smiles": "Brc1cccc(c1)[C@H]2O[C@@H]2C(=O)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3448456, "pref_name": "PROPYL ETHYL(METHYL(4-NITROPHENOXY)PHOSPHOROTHIOYL)CARBAMATE", "inchikey": "LGVXJHKUARJCBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N2O5PS/c1-4-10-19-13(16)14(5-2)21(3,22)20-12-8-6-11(7-9-12)15(17)18/h6-9H,4-5,10H2,1-3H3", "smiles": "CCCOC(=O)N(CC)P(=S)(C)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3233546, "pref_name": "5,7-DICHLORO-1,2-DIHYDRO-2-(5,6,7-TRICHLORO-3-OXOBENZO[B]THIEN-2(3H)-YLIDENE)-3H-INDOL-3-ONE", "inchikey": "TYUNCXNATFQTAL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H4Cl5NO2S/c17-4-1-5-11(8(19)2-4)22-12(13(5)23)16-14(24)6-3-7(18)9(20)10(21)15(6)25-16/h1-3,22H", "smiles": "O=C1C(SC2=C(Cl)C(Cl)=C(Cl)C=C12)=C3NC=4C(Cl)=CC(Cl)=CC4C3=O"}, {"compound_id": 3201744, "pref_name": "BEHENYL BETAINE", "inchikey": "SQXSZTQNKBBYPM-UHFFFAOYSA-N", "inchi": "InChI=1/C26H53NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(2,3)25-26(28)29/h4-25H2,1-3H3", "smiles": "O=C([O-])C[N+](C)(C)CCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3207542, "pref_name": "TERBEQUINIL", "inchikey": "RIPDGZHPNKQLDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3/c1-3-8-16-15(19)12-9-17(10-20-2)13-7-5-4-6-11(13)14(12)18/h4-7,9H,3,8,10H2,1-2H3,(H,16,19)", "smiles": "CCCNC(=O)C1=CN(COC)c2ccccc2C1=O"}, {"compound_id": 3258612, "pref_name": "2-CHLORO-4-METHYL-3-NITROPYRIDINE", "inchikey": "JHARVUVBTAAPLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3", "smiles": "Cc1ccnc(Cl)c1[N+]([O-])=O"}, {"compound_id": 3460003, "pref_name": "(2Z,4Z)-9-CHLORO-N-(4-CHLOROPHENYL)-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "PEGCDFAEHCZFJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2N4S/c1-10-15(20)7-2-11-8-12-9-21-24-18(25-17(12)23-16(10)11)22-14-5-3-13(19)4-6-14/h2-9H,1H3,(H,22,24)", "smiles": "Cc1c(Cl)ccc2cc3C=NN=C(Nc4ccc(Cl)cc4)Sc3nc12"}, {"compound_id": 3227238, "pref_name": "2,4'-DIBROMOBIPHENYL", "inchikey": "FPYGQQPAMXFHJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H", "smiles": "BrC1=CC=C(C=C1)C1=CC=CC=C1Br;Brc1ccc(cc1)c2ccccc2Br"}, {"compound_id": 3229961, "pref_name": "2-CHLOROBUTANE", "inchikey": "BSPCSKHALVHRSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3", "smiles": "CCC(C)Cl"}, {"compound_id": 3259012, "pref_name": "TETRAACRYLIC ACID, TETRAESTER WITH 2,2'-(OXYBIS(METHYLENE))BIS(2-(HYDROXYMETHYL)PROPANE-1,3-DIOL) DIPROPIONATE", "inchikey": "MIDGZIQKROAOKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H38O13/c1-7-21(29)36-15-27(16-37-22(30)8-2,17-38-23(31)9-3)13-35-14-28(18-39-24(32)10-4,19-40-25(33)11-5)20-41-26(34)12-6/h7-10H,1-4,11-20H2,5-6H3", "smiles": "CCC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)CC)COC(=O)C=C"}, {"compound_id": 3432461, "pref_name": "1'-PENTYL-6H-SPIRO[BENZOFURO[6,5-D][1,3]DIOXOLE-7,3'-INDOLIN]-2'-ONE", "inchikey": "PHMRUZIIERITEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO4/c1-2-3-6-9-22-16-8-5-4-7-14(16)21(20(22)23)12-24-17-11-19-18(10-15(17)21)25-13-26-19/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3", "smiles": "CCCCCN1C(=O)C2(COc3cc4OCOc4cc23)c5ccccc15"}, {"compound_id": 3231717, "pref_name": "4,5-DIHYDRO-5-OXO-1-[(4-SULPHOPHENYL)METHYL]-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "JVQOIEZICVLIPO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10N2O6S/c14-10-5-9(11(15)16)12-13(10)6-7-1-3-8(4-2-7)20(17,18)19/h1-4H,5-6H2,(H,15,16)(H,17,18,19)", "smiles": "O=C(O)C1=NN(C(=O)C1)CC2=CC=C(C=C2)S(=O)(=O)O"}, {"compound_id": 3206459, "pref_name": "2-[4-[(2-CHLORO-4-NITROPHENYL)AZO]-2,4-DIHYDRO-5-METHYL-3-OXO-3H-PYRAZOL-2-YL]ETHYL CARBANILATE", "inchikey": "TVLFDYXFHZZILW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H17ClN6O5/c1-12-17(23-22-16-8-7-14(26(29)30)11-15(16)20)18(27)25(24-12)9-10-31-19(28)21-13-5-3-2-4-6-13/h2-8,11,17H,9-10H2,1H3,(H,21,28)", "smiles": "O=C(OCCN1N=C(C)C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C1=O)NC=3C=CC=CC3"}, {"compound_id": 2127834, "pref_name": "PIMAVANSERIN", "inchikey": "RKEWSXXUOLRFBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)", "smiles": "CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1"}, {"compound_id": 3442036, "pref_name": "3-((2,4-DIMETHOXYPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYL-5-METHYLPYRROLIDINE-2,4-DIONE", "inchikey": "FYEYCYZUVKOGKK-PEZBUJJGSA-N", "inchi": "InChI=1S/C17H21NO5/c1-9(2)18-10(3)15(19)14(17(18)21)16(20)12-7-6-11(22-4)8-13(12)23-5/h6-10,20H,1-5H3/b16-14-", "smiles": "COc1ccc(\\C(=C\\2/C(=O)C(C)N(C(C)C)C2=O)\\O)c(OC)c1"}, {"compound_id": 3246266, "pref_name": "C11, 4 EO CARBOXYMETHYLATED ACID", "inchikey": "WLENSIKFJNRCRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O6/c1-2-3-4-5-6-7-8-9-10-11-22-12-13-23-14-15-24-16-17-25-18-19(20)21/h2-18H2,1H3,(H,20,21)", "smiles": "O=C(O)COCCOCCOCCOCCCCCCCCCCC"}, {"compound_id": 3238274, "pref_name": "ALESTRAMUSTINE", "inchikey": "MWPWPXYEMMBCRP-ZWBSLMFTSA-N", "inchi": "InChI=1S/C26H36Cl2N2O4/c1-16(29)25(32)34-23-8-7-22-21-5-3-17-13-18(33-24(31)14-30(15-28)12-11-27)4-6-19(17)20(21)9-10-26(22,23)2/h4,6,13,16,20-23H,3,5,7-12,14-15,29H2,1-2H3/t16?,20-,21-,22+,23+,26+/m1/s1", "smiles": "CC(N)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)CN(CCl)CCCl)ccc4[C@H]3CC[C@]12C"}, {"compound_id": 3203249, "pref_name": "HEXACHLOROBENZENE", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9", "smiles": "c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl"}, {"compound_id": 3225259, "pref_name": "2-CHLORO-4-ANISIDINE", "inchikey": "XQVCBOLNTSUFGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3", "smiles": "COc1c(Cl)cc(N)cc1"}, {"compound_id": 3202682, "pref_name": "MERSALYL ACID", "inchikey": "HQRSUIDICNOLPX-UHFFFAOYSA-M", "inchi": "InChI=1/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1/rC13H17HgNO6/c1-20-9(6-14-19)7-15-13(18)10-4-2-3-5-11(10)21-8-12(16)17/h2-5,9,19H,6-8H2,1H3,(H,15,18)(H,16,17)", "smiles": "COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O"}, {"compound_id": 3434569, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(1-(4-HYDROXYPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "DICVYWJPSLTLRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN4O3S/c1-12(2)24-21(29)20(15-6-9-17(28)10-7-15)27(16-8-5-13(3)18(23)11-16)22(30)19-14(4)31-26-25-19/h5-12,20,28H,1-4H3,(H,24,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccc(O)cc3"}, {"compound_id": 3258844, "pref_name": "LISSAMINE RED 7BP", "inchikey": "RXLQXRJNFSMYDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO9S3/c18-15-9-13(29(24,25)26)7-10-6-12(28(21,22)23)8-14(16(10)15)17-27(19,20)11-4-2-1-3-5-11/h1-9,17-18H,(H,21,22,23)(H,24,25,26)", "smiles": "Oc1c2c(NS(=O)(=O)c3ccccc3)cc(cc2cc(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3438429, "pref_name": "(Z)-5-((3-(4-FLUOROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-3-PHENYLTHIAZOLIDINE-2,4-DIONE", "inchikey": "MVORHSCRRFDLCO-JCMHNJIXSA-N", "inchi": "InChI=1S/C25H16FN3O2S/c26-19-13-11-17(12-14-19)23-18(16-28(27-23)20-7-3-1-4-8-20)15-22-24(30)29(25(31)32-22)21-9-5-2-6-10-21/h1-16H/b22-15-", "smiles": "Fc1ccc(cc1)c2nn(cc2\\C=C\\3/SC(=O)N(C3=O)c4ccccc4)c5ccccc5"}, {"compound_id": 3436215, "pref_name": "1-(1-(1H-BENZIMIDAZOL-2-YL)ETHYLIDENEAMINO)-4-(2-HYDROXYPHENYL)-6-(3-NITROBENZYLIDENE-AMINO)-2-OXO-1,2-DIHYDROPYRIDINE-3,5-DICARBONITRILE", "inchikey": "DJDWCLYITZQTSQ-PXFBKDBBSA-N", "inchi": "InChI=1S/C29H18N8O4/c1-17(27-33-23-10-3-4-11-24(23)34-27)35-36-28(32-16-18-7-6-8-19(13-18)37(40)41)21(14-30)26(22(15-31)29(36)39)20-9-2-5-12-25(20)38/h2-13,16,38H,1H3,(H,33,34)/b32-16+,35-17+", "smiles": "C\\C(=N/N1C(=O)C(=C(C(=C1\\N=C\\c2cccc(c2)[N+](=O)[O-])C#N)c3ccccc3O)C#N)\\c4nc5ccccc5[nH]4"}, {"compound_id": 3255568, "pref_name": "2-ADAMANTANONE", "inchikey": "IYKFYARMMIESOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2/t6-,7+,8-,9+", "smiles": "O=C1C2CC3CC(C2)CC1C3"}, {"compound_id": 3440307, "pref_name": "3-(DIPHOSPHONOMETHYLAMINO)BENZOIC ACID", "inchikey": "RGRAOBYQRRSZDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO8P2/c10-7(11)5-2-1-3-6(4-5)9-8(18(12,13)14)19(15,16)17/h1-4,8-9H,(H,10,11)(H2,12,13,14)(H2,15,16,17)", "smiles": "OC(=O)c1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1"}, {"compound_id": 3226703, "pref_name": "2-METHYLNONAN-1-OIC ACID", "inchikey": "KUSYIGBGHPOWEL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-3-4-5-6-7-8-9(2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)", "smiles": "O=C(O)C(C)CCCCCCC"}, {"compound_id": 3219312, "pref_name": "2,2',4,6,6'-PENTABROMOBIPHENYL", "inchikey": "AQYVCOVEVZLIJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-6-4-9(16)12(10(17)5-6)11-7(14)2-1-3-8(11)15/h1-5H", "smiles": "BrC1=CC(Br)=C(C(Br)=C1)C1=C(Br)C=CC=C1Br;Brc1cc(Br)c(c(Br)c1)c2c(Br)cccc2Br"}, {"compound_id": 3450341, "pref_name": "2-[4'-(3'',4''-METHYLENEDIOXYPHENYL)BUTYL]-4-QUINOLONE", "inchikey": "WVIITJBBQPBPEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO3/c22-18-12-15(21-17-8-4-3-7-16(17)18)6-2-1-5-14-9-10-19-20(11-14)24-13-23-19/h3-4,7-12H,1-2,5-6,13H2,(H,21,22)", "smiles": "O=C1C=C(CCCCc2ccc3OCOc3c2)Nc4ccccc14"}, {"compound_id": 3242194, "pref_name": "POLY(ETHYL ACRYLATE)", "inchikey": "SBVKBCDCWWODKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N5O/c1-5-2-8(16)6(3-11)9-7(4-12)10(13)14-15(5)9/h2,14H,13H2,1H3", "smiles": "CC1=CC(=O)C(C#N)=C2N1NC(N)=C2C#N"}, {"compound_id": 3442119, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-ETHYL-2-IMINO-5-NITRO-2,3-DIHYDROTHIAZOL-4-AMINE", "inchikey": "VBTRLJYCGCZYPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClN5O2S/c1-2-16-9(10(17(18)19)20-11(16)13)15-6-7-3-4-8(12)14-5-7/h3-5,13,15H,2,6H2,1H3", "smiles": "CCN1C(=N)SC(=C1NCc2ccc(Cl)nc2)[N+](=O)[O-]"}, {"compound_id": 3217422, "pref_name": "PECTENOTOXIN-1", "inchikey": "KJWMGLBVDNMNQW-VWTMXFPPSA-N", "inchi": "InChI=1/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/b10-9+,26-20+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43+,44-,45+,46-,47+/s2", "smiles": "[H][C@]12CC[C@@]3(CCC[C@]([H])(O3)[C@@H](C)C(=O)O[C@]3([H])C[C@]([H])(O[C@]3([H])C=CC(C)=C[C@H](C)C[C@@]3(C)CC[C@@]([H])(O3)[C@@]34CC[C@@](CO)(C[C@@]([H])(O3)[C@@]3([H])O[C@](C)(CC3=O)[C@H]1O)O4)[C@@]1(O)OCC[C@@H](C)[C@H]1O)O2"}, {"compound_id": 3440687, "pref_name": "5-(5-(4-(2-CHLORO-1,1,2-TRIFLUOROETHOXY)CYCLOHEX-1-ENYL)-3-METHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "YZLFXWZFWSWTFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19Cl2F4N3OS/c1-11-10-16(12-6-8-13(9-7-12)32-22(27,28)21(24)26)33-18(11)20-29-19(30-31(20)2)17-14(23)4-3-5-15(17)25/h3-6,10,13,21H,7-9H2,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)C4=CCC(CC4)OC(F)(F)C(F)Cl"}, {"compound_id": 3261182, "pref_name": "BUTYL ACETATE", "inchikey": "DKPFZGUDAPQIHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3", "smiles": "CCCCOC(C)=O"}, {"compound_id": 3253411, "pref_name": "2,4-HEXADIENOIC ACID, 2-PHENYLETHYL ESTER", "inchikey": "PPZYQYDDSJRELL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h2-10H,11-12H2,1H3/b3-2+,10-5+", "smiles": "C/C=C/C=C/C(=O)OCCc1ccccc1"}, {"compound_id": 3450793, "pref_name": "4-CHLORO-1-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-3,5-DIETHYL-1H-PYRAZOLE", "inchikey": "ASQZZQIJHXYUJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl2FN2O/c1-4-7-22-15-9-14(11(19)8-10(15)17)21-13(6-3)16(18)12(5-2)20-21/h1,8-9H,5-7H2,2-3H3", "smiles": "CCc1nn(c(CC)c1Cl)c2cc(OCC#C)c(Cl)cc2F"}, {"compound_id": 3219443, "pref_name": "2,6-DIBROMOBIPHENYL", "inchikey": "KCYUDWBWEGNDFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H", "smiles": "BrC1=CC=CC(Br)=C1C1=CC=CC=C1;Brc1cccc(Br)c1c2ccccc2"}, {"compound_id": 3220082, "pref_name": "2-(HEXOPYRANOSYLOXY)-2-METHYLBUTANENITRILE (EPILOTAUSTRALIN)", "inchikey": "WEWBWVMTOYUPHH-UUFBCVLASA-N", "inchi": "InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11+/m1/s1", "smiles": "CC[C@@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3219414, "pref_name": "N-(AMINOIMINOMETHYL)ACETAMIDE", "inchikey": "NGGXACLSAZXJGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7N3O/c1-2(7)6-3(4)5/h1H3,(H4,4,5,6,7)", "smiles": "CC(=O)N=C(N)N"}, {"compound_id": 3208806, "pref_name": "1,3-DIOXOLANE, 2-(3,7-DIMETHYL-2,6-OCTADIENYL)-", "inchikey": "XCESWGXOHXDKAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-11(2)5-4-6-12(3)7-8-13-14-9-10-15-13/h5,7,13H,4,6,8-10H2,1-3H3/b12-7+", "smiles": "CC(=CCC/C(=C/CC1OCCO1)/C)C"}, {"compound_id": 3450925, "pref_name": "1-BENZYL-3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)PYRIDINIUM BROMIDE", "inchikey": "HBUMMOXDZHVJFW-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H14N3S.BrH/c1-12-16-15(19-17-12)14-8-5-9-18(11-14)10-13-6-3-2-4-7-13;/h2-9,11H,10H2,1H3;1H/q+1;/p-1", "smiles": "[Br-].Cc1nsc(n1)c2ccc[n+](Cc3ccccc3)c2"}, {"compound_id": 3455875, "pref_name": "(E)-2-(2-((3-CHLOROPYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "FFYJARQBDHAHPN-XSFVSMFZSA-N", "inchi": "InChI=1S/C16H16ClN3O3/c1-18-15(21)14(20-22-2)12-7-4-3-6-11(12)10-23-16-13(17)8-5-9-19-16/h3-9H,10H2,1-2H3,(H,18,21)/b20-14+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ncccc2Cl"}, {"compound_id": 3253025, "pref_name": "BIS(1-METHYLETHYL)-DIMETHOXYSILANE", "inchikey": "VHPUZTHRFWIGAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20O2Si/c1-7(2)11(9-5,10-6)8(3)4/h7-8H,1-6H3", "smiles": "CO[Si](OC)(C(C)C)C(C)C"}, {"compound_id": 3230098, "pref_name": "HEPTYLBENZENE", "inchikey": "LBNXAWYDQUGHGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3", "smiles": "CCCCCCCc1ccccc1"}, {"compound_id": 3234637, "pref_name": "2-(O-TOLYLAZO)-P-CRESOL", "inchikey": "GUOVYFDMGDEHNM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N2O/c1-10-7-8-14(17)13(9-10)16-15-12-6-4-3-5-11(12)2/h3-9,17H,1-2H3", "smiles": "OC1=CC=C(C=C1N=NC=2C=CC=CC2C)C"}, {"compound_id": 3236702, "pref_name": "1,1,2,2-TETRACHLORO-1-FLUOROETHANE", "inchikey": "LUBCGHUOCJOIJA-UHFFFAOYSA-N", "inchi": "InChI=1/C2HCl4F/c3-1(4)2(5,6)7/h1H", "smiles": "FC(Cl)(Cl)C(Cl)Cl"}, {"compound_id": 3203164, "pref_name": "PHOSPHORIC ACID, DIMETHYLPHENYL DIPHENYL ESTER", "inchikey": "FSBFENGFYVITPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19O4P/c1-16-10-9-15-20(17(16)2)24-25(21,22-18-11-5-3-6-12-18)23-19-13-7-4-8-14-19/h3-15H,1-2H3", "smiles": "Cc1c(C)c(OP(=O)(Oc2ccccc2)Oc2ccccc2)ccc1"}, {"compound_id": 3450464, "pref_name": "BIPHENYL-4-YL((2S,3R)-3-(4-NITROPHENYL)OXIRAN-2-YL)METHANONE", "inchikey": "KARYCDQDNALMBI-NHCUHLMSSA-N", "inchi": "InChI=1S/C21H15NO4/c23-19(16-8-6-15(7-9-16)14-4-2-1-3-5-14)21-20(26-21)17-10-12-18(13-11-17)22(24)25/h1-13,20-21H/t20-,21-/m1/s1", "smiles": "[O-][N+](=O)c1ccc(cc1)[C@H]2O[C@@H]2C(=O)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3241196, "pref_name": "METHYL 3A,7A-DIACETOXY-5\u00df-CHOL-11-EN-24-OATE", "inchikey": "CZAQECWMDFKTQA-JSWGAMEVSA-N", "inchi": "InChI=1/C29H44O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h12,14,17,20-25,27H,7-11,13,15-16H2,1-6H3", "smiles": "O=C(OC1CCC2(C)C3C=CC4(C)C(CCC4C3C(OC(=O)C)CC2C1)C(C)CCC(=O)OC)C"}, {"compound_id": 3195044, "pref_name": "2-ETHYLHEXYL 3,6-DICHLOROPYRIDINE-2-CARBOXYLATE", "inchikey": "BOOFNDJFNWCPQD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19Cl2NO2/c1-3-5-6-10(4-2)9-19-14(18)13-11(15)7-8-12(16)17-13/h7-8,10H,3-6,9H2,1-2H3", "smiles": "O=C(OCC(CC)CCCC)C1=NC(Cl)=CC=C1Cl"}, {"compound_id": 3194789, "pref_name": "N,N'-BIS(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)ISOPHTHALDIAMIDE", "inchikey": "KNRXJDRHZHRIBB-UHFFFAOYSA-N", "inchi": "InChI=1/C36H20N2O6/c39-31-21-10-1-3-12-23(21)33(41)29-25(31)14-6-16-27(29)37-35(43)19-8-5-9-20(18-19)36(44)38-28-17-7-15-26-30(28)34(42)24-13-4-2-11-22(24)32(26)40/h1-18H,(H,37,43)(H,38,44)", "smiles": "O=C(NC1=CC=CC=2C(=O)C=3C=CC=CC3C(=O)C12)C4=CC=CC(=C4)C(=O)NC5=CC=CC=6C(=O)C=7C=CC=CC7C(=O)C56"}, {"compound_id": 3428615, "pref_name": "3-(4-CHLOROPHENYL)-1-(2,4-DIHYDROXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "AQASVHPTJNWRJB-FPYGCLRLSA-N", "inchi": "InChI=1S/C15H11ClO3/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,17,19H/b8-3+", "smiles": "Oc1ccc(C(=O)\\C=C\\c2ccc(Cl)cc2)c(O)c1"}, {"compound_id": 3435408, "pref_name": "N'-TERT-BUTYL-4-METHYL-N'-(4-(TRIFLUOROMETHYL)BENZOYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "TZNSTKDZAYAXRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N4O2S/c1-9-12(26-22-20-9)13(24)21-23(15(2,3)4)14(25)10-5-7-11(8-6-10)16(17,18)19/h5-8H,1-4H3,(H,21,24)", "smiles": "Cc1nnsc1C(=O)NN(C(=O)c2ccc(cc2)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3449135, "pref_name": "3-(5-(2-FLUOROPHENYLAMINO)-1,3,4-OXADIAZOL-2-YL)-6-METHYL-1-PHENYLPYRIDAZIN-4(1H)-ONE", "inchikey": "STTLMVGBIBSVIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14FN5O2/c1-12-11-16(26)17(24-25(12)13-7-3-2-4-8-13)18-22-23-19(27-18)21-15-10-6-5-9-14(15)20/h2-11H,1H3,(H,21,23)", "smiles": "CC1=CC(=O)C(=NN1c2ccccc2)c3oc(Nc4ccccc4F)nn3"}, {"compound_id": 2320410, "pref_name": "ATRELEUTON", "inchikey": "MMSNEKOTSJRTRI-LLVKDONJSA-N", "inchi": "InChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1", "smiles": "C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O"}, {"compound_id": 3452674, "pref_name": "2-(3-(4-(2-OXO-2-(4-PHENYLPIPERAZIN-1-YL)ETHYL)PHENYL)PROPYL)-1H-PYRROLO[3,4-B]QUINOLIN-3(2H)-ONE", "inchikey": "ABHDMJCVLUKWTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H32N4O2/c37-30(35-19-17-34(18-20-35)28-9-2-1-3-10-28)21-25-14-12-24(13-15-25)7-6-16-36-23-27-22-26-8-4-5-11-29(26)33-31(27)32(36)38/h1-5,8-15,22H,6-7,16-21,23H2", "smiles": "O=C(Cc1ccc(CCCN2Cc3cc4ccccc4nc3C2=O)cc1)N5CCN(CC5)c6ccccc6"}, {"compound_id": 2324292, "pref_name": "METHYLSELENOCYSTEINE", "inchikey": "XDSSPSLGNGIIHP-VKHMYHEASA-N", "inchi": "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1", "smiles": "C[Se]C[C@H](N)C(=O)O"}, {"compound_id": 3460744, "pref_name": "N-[3-CHLORO-2-(4-CHLOROPHENYL)-4-OXOAZETIDIN-1-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "CAZLUZXDQGBYKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19Cl2N3O4S2/c1-30(27,28)23-18-14(12-4-2-3-5-13(12)29-18)17(25)22-24-16(15(21)19(24)26)10-6-8-11(20)9-7-10/h6-9,15-16,23H,2-5H2,1H3,(H,22,25)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccc(Cl)cc4"}, {"compound_id": 3259418, "pref_name": "N-ACETYL-METHIONINE", "inchikey": "XUYPXLNMDZIRQH-ZCFIWIBFSA-N", "inchi": "InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1", "smiles": "CSCC[C@@H](NC(C)=O)C(O)=O"}, {"compound_id": 3251865, "pref_name": "S-ALLYL-L-CYSTEINE SULFOXIDE", "inchikey": "XUHLIQGRKRUKPH-ITZCMCNPSA-N", "inchi": "InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1", "smiles": "O=C(O)C(N)CS(=O)CC=C"}, {"compound_id": 3208676, "pref_name": "2-METHYLQUINUCLIDIN-3-OL", "inchikey": "VLJPCCPJHQAAQB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO/c1-6-8(10)7-2-4-9(6)5-3-7/h6-8,10H,2-5H2,1H3", "smiles": "OC1C(N2CCC1CC2)C"}, {"compound_id": 3430728, "pref_name": "7-(4-((BENZO[D][1,3]DIOXOL-5-YL)METHYL)PIPERAZIN-1-YL)-1-TERT-BUTYL-1,4-DIHYDRO-6-NITRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "FCEDNGYTLMYHBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N4O7/c1-26(2,3)29-14-18(25(32)33)24(31)17-11-21(30(34)35)20(12-19(17)29)28-8-6-27(7-9-28)13-16-4-5-22-23(10-16)37-15-36-22/h4-5,10-12,14H,6-9,13,15H2,1-3H3,(H,32,33)", "smiles": "CC(C)(C)N1C=C(C(=O)O)C(=O)c2cc(c(cc12)N3CCN(Cc4ccc5OCOc5c4)CC3)[N+](=O)[O-]"}, {"compound_id": 3253665, "pref_name": "ISOBUTYL (2,4,5-TRICHLOROPHENOXY)ACETATE", "inchikey": "KIIVFWSIMRWBKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13Cl3O3/c1-7(2)5-18-12(16)6-17-11-4-9(14)8(13)3-10(11)15/h3-4,7H,5-6H2,1-2H3", "smiles": "CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3256596, "pref_name": "BIS(4-HYDROXYPHENYL)(2-(PHENOXYSULFONYL)PHENYL)METHANE", "inchikey": "LQYZLQQJRLKQPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20O5S/c26-20-14-10-18(11-15-20)25(19-12-16-21(27)17-13-19)23-8-4-5-9-24(23)31(28,29)30-22-6-2-1-3-7-22/h1-17,25-27H", "smiles": "Oc1ccc(cc1)C(c1ccc(O)cc1)c1ccccc1S(=O)(=O)Oc1ccccc1"}, {"compound_id": 3218817, "pref_name": "2-METHOXY-4-(2-PROPENYL)PHENYL-BETA-D-GLUCOPYRANOSIDE", "inchikey": "VADSVXSGIFBZLI-IBEHDNSVSA-N", "inchi": "InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1", "smiles": "COc1cc(CC=C)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O"}, {"compound_id": 3452455, "pref_name": "4-CHLORO-6-(CHLOROMETHYL)-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE", "inchikey": "ZOANCJOAKNNRRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2N4/c13-6-10-16-11(14)9-7-15-18(12(9)17-10)8-4-2-1-3-5-8/h1-5,7H,6H2", "smiles": "ClCc1nc(Cl)c2cnn(c3ccccc3)c2n1"}, {"compound_id": 3206478, "pref_name": "1,14-TETRADECANEDIOL", "inchikey": "XLKZJJVNBQCVIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h15-16H,1-14H2", "smiles": "OCCCCCCCCCCCCCCO"}, {"compound_id": 3238662, "pref_name": "QUINCLORAC", "inchikey": "FFSSWMQPCJRCRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)", "smiles": "OC(=O)c1c(Cl)ccc2cc(Cl)cnc12"}, {"compound_id": 3451184, "pref_name": "5-FLUORO-3-CHLORO-2-HYDROXYBENZALDEHYDE-D-ALANINE", "inchikey": "XMJJWRCFEBYEEI-PPFPWSOCSA-N", "inchi": "InChI=1S/C10H9ClFNO3/c1-5(10(15)16)13-4-6-2-7(12)3-8(11)9(6)14/h2-5,14H,1H3,(H,15,16)/b13-4+/t5-/m1/s1", "smiles": "C[C@@H](\\N=C\\c1cc(F)cc(Cl)c1O)C(=O)O"}, {"compound_id": 3457584, "pref_name": "N'-[5-(4-CHLOROPHENYL)-3-PHENYL-1,3-THIAZOL-2(3H)-YLIDENE]-2-{4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}ACETOHYDRAZIDE", "inchikey": "PIAGODKJEQVJDQ-JVCXMKTPSA-N", "inchi": "InChI=1S/C26H25ClN8O2S/c1-19-31-35(26(37)33(19)14-5-13-32-15-12-28-18-32)17-24(36)29-30-25-34(22-6-3-2-4-7-22)16-23(38-25)20-8-10-21(27)11-9-20/h2-4,6-12,15-16,18H,5,13-14,17H2,1H3,(H,29,36)/b30-25-", "smiles": "CC1=NN(CC(=O)N\\N=C\\2/SC(=CN2c3ccccc3)c4ccc(Cl)cc4)C(=O)N1CCCn5ccnc5"}, {"compound_id": 3432406, "pref_name": "SID26660098 ", "inchikey": "SUFAEPYWQDIJAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O3S/c1-3-9-20-17(23)15-14(11-26-13-7-5-12(19)6-8-13)22-25-16(15)18(24)21-10-4-2/h3-8H,1-2,9-11H2,(H,20,23)(H,21,24)", "smiles": "Clc1ccc(SCc2noc(C(=O)NCC=C)c2C(=O)NCC=C)cc1"}, {"compound_id": 3221294, "pref_name": "BENZOYL CHLORIDE, 4-(1,1-DIMETHYLETHYL)-", "inchikey": "WNLMYNASWOULQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)Cl"}, {"compound_id": 3195321, "pref_name": "BENZO[C]PHENANTHRENE", "inchikey": "TUAHORSUHVUKBD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H12/c1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16/h1-12H", "smiles": "C=1C=CC2=C(C1)C=CC3=CC=C4C=CC=CC4=C32"}, {"compound_id": 3219971, "pref_name": "1,2,4,5-BENZENETETRACARBOXYLIC ACID, MIXED 3-CHLORO-2-HYDROXYPROPYL AND .GAMMA.-.OMEGA.-PERFLUORO-C8-10-ALKYL ESTERS", "inchikey": "KVXVLCBFSKMBAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33Cl3F6O11/c1-2-4-26(32,33)28(36,37)27(34,35)5-3-6-45-17(11-31)14-48-25(44)20-7-18(22(40)41)19(23(42)46-12-15(38)9-29)8-21(20)24(43)47-13-16(39)10-30/h7-8,15-17,38-39H,2-6,9-14H2,1H3,(H,40,41)", "smiles": "CCCC(F)(F)C(F)(F)C(F)(F)CCCOC(CCl)COC(=O)c1cc(C(O)=O)c(cc1C(=O)OCC(O)CCl)C(=O)OCC(O)CCl"}, {"compound_id": 3450338, "pref_name": "2,7-DIMETHYLCHROMONE", "inchikey": "ZPFCSSUWRXOPPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O2/c1-7-3-4-9-10(12)6-8(2)13-11(9)5-7/h3-6H,1-2H3", "smiles": "CC1=CC(=O)c2ccc(C)cc2O1"}, {"compound_id": 3439404, "pref_name": "3-(4-METHOXYPHENYL)-5,7,9-TRIMETHYL-5H-[1,2,4]TRIAZOLO[3,4-E]PURINE-6,8(7H,9H)-DIONE", "inchikey": "CZMPKOODXLPBAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N6O3/c1-19-11-13(20(2)16(24)21(3)14(11)23)22-12(17-18-15(19)22)9-5-7-10(25-4)8-6-9/h5-8H,1-4H3", "smiles": "COc1ccc(cc1)c2nnc3n(C)c4C(=O)N(C)C(=O)N(C)c4n23"}, {"compound_id": 3198307, "pref_name": "3-{2,6-DIBROMO-4-[2-(3,5-DIBROMO-4-HYDROXYPHENYL)PROPAN-2-YL]PHENOXY}PROPANE-1,2-DIOL", "inchikey": "MPVMGTNRFCAFKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Br4O4/c1-18(2,9-3-12(19)16(25)13(20)4-9)10-5-14(21)17(15(22)6-10)26-8-11(24)7-23/h3-6,11,23-25H,7-8H2,1-2H3", "smiles": "CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(OCC(O)CO)c(Br)c1"}, {"compound_id": 3452537, "pref_name": "1,2-BIS-(5-CHLORO-8-QUINOLYLOXYMETHYL)BENZENE", "inchikey": "AAUZXNYNPORUEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18Cl2N2O2/c27-21-9-11-23(25-19(21)7-3-13-29-25)31-15-17-5-1-2-6-18(17)16-32-24-12-10-22(28)20-8-4-14-30-26(20)24/h1-14H,15-16H2", "smiles": "Clc1ccc(OCc2ccccc2COc3ccc(Cl)c4cccnc34)c5ncccc15"}, {"compound_id": 3445492, "pref_name": "1-(4-BROMOPHENOXY)-3-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)PROPAN-2-OL", "inchikey": "AJUAJKZVPJDBSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27BrF3NO3/c1-31(17-22(32)18-33-23-13-9-21(27)10-14-23)16-15-25(19-5-3-2-4-6-19)34-24-11-7-20(8-12-24)26(28,29)30/h2-14,22,25,32H,15-18H2,1H3", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)CC(O)COc3ccc(Br)cc3"}, {"compound_id": 3230139, "pref_name": "ACETAMIDE, N-(2,6-DIMETHYLPHENYL)-", "inchikey": "NRPTXWYBRKRZES-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-7-5-4-6-8(2)10(7)11-9(3)12/h4-6H,1-3H3,(H,11,12)", "smiles": "CC(=O)Nc1c(C)cccc1C"}, {"compound_id": 3246362, "pref_name": "BROMOCHLOROMETHYL ACETATE", "inchikey": "HGDYZULTRRRRFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2BrClO/c3-2(4)1-5/h1-2H", "smiles": "ClC(Br)C=O"}, {"compound_id": 3430279, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[4,3-C]PYRIDIN-4-YL)PHENYL)-3-(4-FLUORO-3-METHYLPHENYL)UREA", "inchikey": "IKVHXRUWPCZXMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FN6O/c1-11-10-14(6-7-15(11)21)25-20(28)24-13-4-2-12(3-5-13)18-17-16(8-9-23-18)26-27-19(17)22/h2-10H,1H3,(H3,22,26,27)(H2,24,25,28)", "smiles": "Cc1cc(NC(=O)Nc2ccc(cc2)c3nccc4[nH]nc(N)c34)ccc1F"}, {"compound_id": 3202858, "pref_name": "2,4,5,7-TETRANITROACRIDIN-9(10H)-ONE", "inchikey": "IWAAXWFVRXGJLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5N5O9/c19-13-7-1-5(15(20)21)3-9(17(24)25)11(7)14-12-8(13)2-6(16(22)23)4-10(12)18(26)27/h1-4H,(H,14,19)", "smiles": "[O-][N+](=O)c1cc2c([nH]c3c(cc(cc3c2=O)[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]"}, {"compound_id": 3230697, "pref_name": "HYDROXYPROCAINE [INN:BAN:DCF]", "inchikey": "GHSCYMOJHVOGDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O3/c1-3-15(4-2)7-8-18-13(17)11-6-5-10(14)9-12(11)16/h5-6,9,16H,3-4,7-8,14H2,1-2H3", "smiles": "CCN(CC)CCOC(=O)c1ccc(N)cc1O"}, {"compound_id": 3247191, "pref_name": "2-[(1,1-DIMETHYLETHYL)AZO]-2,4-DIMETHYLVALERONITRILE", "inchikey": "HSMAVZYQDXUJLK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21N3/c1-9(2)7-11(6,8-12)14-13-10(3,4)5/h9H,7H2,1-6H3", "smiles": "N#CC(N=NC(C)(C)C)(C)CC(C)C"}, {"compound_id": 3221687, "pref_name": "OXAZINE 1", "inchikey": "OELZFJUWWFRWLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N3O/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17/h9-14H,5-8H2,1-4H3/q+1", "smiles": "[Cl-].CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC"}, {"compound_id": 3214259, "pref_name": "M-ETHYLBENZALDEHYDE", "inchikey": "LLYXUFQXCNIGDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-2-8-4-3-5-9(6-8)7-10/h3-7H,2H2,1H3", "smiles": "CCc1cc(C=O)ccc1"}, {"compound_id": 3206277, "pref_name": "1-BENZYL-1,2-DIHYDRO-2-[(4-METHOXYPHENYL)METHYL]-3,4-DIMETHYLPYRIDINE", "inchikey": "KSKPCURZYVZTBP-UHFFFAOYSA-N", "inchi": "InChI=1/C22H25NO/c1-17-13-14-23(16-20-7-5-4-6-8-20)22(18(17)2)15-19-9-11-21(24-3)12-10-19/h4-14,22H,15-16H2,1-3H3", "smiles": "O(C1=CC=C(C=C1)CC2C(=C(C=CN2CC=3C=CC=CC3)C)C)C"}, {"compound_id": 3195339, "pref_name": "P-TERT-BUTYLPHENYL DIHYDROGEN PHOSPHATE", "inchikey": "BFVWABPNHXPWPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O4P/c1-10(2,3)8-4-6-9(7-5-8)14-15(11,12)13/h4-7H,1-3H3,(H2,11,12,13)", "smiles": "CC(C)(C)c1ccc(OP(=O)(O)O)cc1"}, {"compound_id": 3432384, "pref_name": "N-(2-CHLORO-4-NITROPHENYL)BENZENESULFONAMIDE ", "inchikey": "PZBATUNEVLSDIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClN2O4S/c13-11-8-9(15(16)17)6-7-12(11)14-20(18,19)10-4-2-1-3-5-10/h1-8,14H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1"}, {"compound_id": 3202125, "pref_name": "CHLORO[1-[4-(CHLOROMETHYL)PHENYL]ETHYL]DIMETHYLSILANE", "inchikey": "WSAOHLZSKAXQJI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16Cl2Si/c1-9(14(2,3)13)11-6-4-10(8-12)5-7-11/h4-7,9H,8H2,1-3H3", "smiles": "ClCC1=CC=C(C=C1)C(C)[Si](Cl)(C)C"}, {"compound_id": 3450928, "pref_name": "1-DECYL-3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)PYRIDINIUM BROMIDE", "inchikey": "CDUCPAUGQTVWGV-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H28N3S.BrH/c1-3-4-5-6-7-8-9-10-13-21-14-11-12-17(15-21)18-19-16(2)20-22-18;/h11-12,14-15H,3-10,13H2,1-2H3;1H/q+1;/p-1", "smiles": "[Br-].CCCCCCCCCC[n+]1cccc(c1)c2nc(C)ns2"}, {"compound_id": 3223658, "pref_name": "1,6-DIHYDRO-6-OXO(3,4'-BIPYRIDINE)-5-CARBOXAMIDE", "inchikey": "JQVJXOJHWJIKSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N3O2/c12-10(15)9-5-8(6-14-11(9)16)7-1-3-13-4-2-7/h1-6H,(H2,12,15)(H,14,16)", "smiles": "NC(=O)c1cc(c[nH]c1=O)c1ccncc1"}, {"compound_id": 3208406, "pref_name": "4-(10H-PHENOTHIAZIN-10-YLMETHYL)-2,6-XYLENOL", "inchikey": "BTQDOCBNRULPIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19NOS/c1-14-11-16(12-15(2)21(14)23)13-22-17-7-3-5-9-19(17)24-20-10-6-4-8-18(20)22/h3-12,23H,13H2,1-2H3", "smiles": "Cc1cc(CN2c3ccccc3Sc3ccccc23)cc(C)c1O"}, {"compound_id": 3454414, "pref_name": "(S)-2-CYANO-N-((R)-1-(2,4-DICHLOROPHENYL)ETHYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "YEJGPFZQLRMXOI-SKDRFNHKSA-N", "inchi": "InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)cc1Cl"}, {"compound_id": 3256606, "pref_name": "4-IMIDAZOLIDINONE, 1-ACETYL-2-THIOXO-", "inchikey": "DDWXNUFFAFBJDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2S/c1-3(8)7-2-4(9)6-5(7)10/h2H2,1H3,(H,6,9,10)", "smiles": "CC(=O)N1CC(=O)NC1=S"}, {"compound_id": 3439091, "pref_name": "4-BIPHENYL-4-YL-4-AZA-TRICYCLO[5.2.2.0*2,6*]UNDEC-8-ENE-3,5-DIONE", "inchikey": "IYWXNCONOXNVSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO2/c24-21-19-16-6-7-17(9-8-16)20(19)22(25)23(21)18-12-10-15(11-13-18)14-4-2-1-3-5-14/h1-7,10-13,16-17,19-20H,8-9H2", "smiles": "O=C1C2C3CCC(C=C3)C2C(=O)N1c4ccc(cc4)c5ccccc5"}, {"compound_id": 3431213, "pref_name": "METHAMIDOPHOS", "inchikey": "NNKVPIKMPCQWCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)", "smiles": "COP(=O)(N)SC"}, {"compound_id": 3201285, "pref_name": "CHLOROCYCLOHEPTANE", "inchikey": "KMJSGLZXFNSANB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13Cl/c8-7-5-3-1-2-4-6-7/h7H,1-6H2", "smiles": "ClC1CCCCCC1"}, {"compound_id": 3236924, "pref_name": "4-AMINO-3-HYDROXY-N,N-DIMETHYLBENZENESULPHONAMIDE", "inchikey": "KYGLTUZWWALEFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O3S/c1-10(2)14(12,13)6-3-4-7(9)8(11)5-6/h3-5,11H,9H2,1-2H3", "smiles": "CN(C)S(=O)(=O)c1cc(O)c(N)cc1"}, {"compound_id": 3220573, "pref_name": "2-BROMO-4-(TRIFLUOROMETHYL)BENZOIC ACID", "inchikey": "SINIIFNWZPCJGU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4BrF3O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)", "smiles": "O=C(O)C1=CC=C(C=C1Br)C(F)(F)F"}, {"compound_id": 3460464, "pref_name": "9-PROPYL-N-(1H-TETRAZOL-5-YL)-9H-PURIN-6-AMINE", "inchikey": "SWGXCHGRSNLUGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N9/c1-2-3-18-5-12-6-7(10-4-11-8(6)18)13-9-14-16-17-15-9/h4-5H,2-3H2,1H3,(H2,10,11,13,14,15,16,17)", "smiles": "CCCn1cnc2c(Nc3nnn[nH]3)ncnc12"}, {"compound_id": 2124789, "pref_name": "NITROUS OXIDE", "inchikey": "GQPLMRYTRLFLPF-UHFFFAOYSA-N", "inchi": "InChI=1S/N2O/c1-2-3", "smiles": "[N-]=[N+]=O"}, {"compound_id": 3453734, "pref_name": "1-[2-(ALLYLTHIO)-6-BROMOBENZOTHIAZOL-5-YL]-3-METHYL-4-DIFLUOROMETHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "FZGUTZCFXWESIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrF2N4OS2/c1-3-4-23-13-18-9-6-10(8(15)5-11(9)24-13)21-14(22)20(12(16)17)7(2)19-21/h3,5-6,12H,1,4H2,2H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc3nc(SCC=C)sc3cc2Br"}, {"compound_id": 3253631, "pref_name": "1,3-BIS((PERFLUORO-5-METHYLHEXYL)ETHYLTHIO)PROP-2-YL (4-METHYL-3-(((2-METHYL-1-AZIRIDINYL)CARBONYL)AMINO)PHENYL)CARBAMATE", "inchikey": "QGLDRYPRFCXNCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H27F30N3O3S2/c1-13-3-4-15(9-17(13)65-18(67)66-10-14(66)2)64-19(68)69-16(11-70-7-5-20(34,35)24(40,41)28(48,49)26(44,45)22(38,30(52,53)54)31(55,56)57)12-71-8-6-21(36,37)25(42,43)29(50,51)27(46,47)23(39,32(58,59)60)33(61,62)63/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,64,68)(H,65,67)", "smiles": "CC1CN1C(=O)NC1=CC(NC(=O)OC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)=CC=C1C"}, {"compound_id": 3251279, "pref_name": "TRICHLORONITROSO-METHANE", "inchikey": "WXWITNRAXGTELB-UHFFFAOYSA-N", "inchi": "InChI=1S/CCl3NO/c2-1(3,4)5-6", "smiles": "ClC(Cl)(Cl)N=O"}, {"compound_id": 3252906, "pref_name": "2-AMINO-4,5-DIHYDRO-6-METHYL-4-PROPYL-S-TRIAZOLO-(1,5-A)-PYRIMIDIN-5-ONE", "inchikey": "UQDVRVNMIJAGRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N5O/c1-3-4-13-7(15)6(2)5-14-9(13)11-8(10)12-14/h5H,3-4H2,1-2H3,(H2,10,12)", "smiles": "CCCn1c2nc(N)nn2cc(C)c1=O"}, {"compound_id": 3441154, "pref_name": "2-(FURAN-2-YL)-7-METHYLCHROMAN-4-ONE", "inchikey": "DWGADBXDFTUBIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-9-4-5-10-11(15)8-14(17-13(10)7-9)12-3-2-6-16-12/h2-7,14H,8H2,1H3", "smiles": "Cc1ccc2C(=O)CC(Oc2c1)c3occc3"}, {"compound_id": 3257666, "pref_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-HEPTADECAFLUORODOTRIACONTANE", "inchikey": "MPOGCORGEBKYLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H49F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)31(45,46)32(47,48)49/h2-24H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3429474, "pref_name": "(S)-2-(5-(3-(4-METHOXYPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "KDDVVMGPAUERNP-INIZCTEOSA-N", "inchi": "InChI=1S/C21H24O5/c1-24-17-5-7-18(8-6-17)25-11-2-12-26-19-9-10-20-15(13-19)3-4-16(20)14-21(22)23/h5-10,13,16H,2-4,11-12,14H2,1H3,(H,22,23)/t16-/m0/s1", "smiles": "COc1ccc(OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)cc1"}, {"compound_id": 3205909, "pref_name": "C.I. SOLVENT VIOLET 12", "inchikey": "ICVRBKCRXNVOJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c1-17-11-7-6-10(16)12-13(11)15(19)9-5-3-2-4-8(9)14(12)18/h2-7,17H,16H2,1H3", "smiles": "CNc1ccc(N)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3451152, "pref_name": "1-[3-METHYL-2-(3-CHRLOROPHENYLDIAZENYL)-2H-AZIREN-2-YL]ETHANONE", "inchikey": "YSNOQQRUKZYGLN-CCEZHUSRSA-N", "inchi": "InChI=1S/C11H10ClN3O/c1-7-11(13-7,8(2)16)15-14-10-5-3-4-9(12)6-10/h3-6H,1-2H3/b15-14+", "smiles": "CC(=O)C1(N=Nc2cccc(Cl)c2)N=C1C"}, {"compound_id": 3241372, "pref_name": "3-(2-HYDROXYOCTYL)OXIRAN-2-OCTANOIC ACID", "inchikey": "YKVUWOJSBYPADP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O4/c1-2-3-4-8-11-15(19)14-17-16(22-17)12-9-6-5-7-10-13-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)", "smiles": "O=C(O)CCCCCCCC1OC1CC(O)CCCCCC"}, {"compound_id": 3436147, "pref_name": "N-(6-(2,4-DIOXOTHIAZOLIDIN-3-YL)HEXYL)BENZAMIDE", "inchikey": "BWZYWMBGIURMSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3S/c19-14-12-22-16(21)18(14)11-7-2-1-6-10-17-15(20)13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H,17,20)", "smiles": "O=C(NCCCCCCN1C(=O)CSC1=O)c2ccccc2"}, {"compound_id": 3206403, "pref_name": "PROPANAMIDE, 3,3'-[[(4-AMINOPHENYL)SULFONYL]IMINO]BIS-", "inchikey": "ZHZLFUXAZNZHIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N4O4S/c13-9-1-3-10(4-2-9)21(19,20)16(7-5-11(14)17)8-6-12(15)18/h1-4H,5-8,13H2,(H2,14,17)(H2,15,18)", "smiles": "NC(=O)CCN(CCC(=O)N)S(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3224320, "pref_name": "\u00df,<U+03B3>,4-TRIMETHYLCYCLOHEXANEPROPANOL", "inchikey": "JADYNECLVZHQIE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-9-4-6-12(7-5-9)11(3)10(2)8-13/h9-13H,4-8H2,1-3H3", "smiles": "OCC(C)C(C)C1CCC(C)CC1"}, {"compound_id": 2126806, "pref_name": "GALETERONE", "inchikey": "PAFKTGFSEFKSQG-PAASFTFBSA-N", "inchi": "InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1", "smiles": "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12"}, {"compound_id": 3226111, "pref_name": "2-NONENOIC ACID, 3-METHYL-", "inchikey": "UOOWECZOWUNYLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/b9-8+", "smiles": "CCCCCC/C(=C/C(=O)O)/C"}, {"compound_id": 3246222, "pref_name": "2,2',3,3',4,6'-HEXACHLOROBIPHENYL", "inchikey": "OKBJVIVEFXPEOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1"}, {"compound_id": 3222381, "pref_name": "GALANTIDE", "inchikey": "VUFAOQDOGUJVPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O7S/c1-19(2)26(18-27,21-9-11-22(32-4)25(17-21)34-6)13-7-14-28(3)15-12-20-8-10-23(24(16-20)33-5)35-36(29,30)31/h8-11,16-17,19H,7,12-15H2,1-6H3,(H,29,30,31)", "smiles": "COc1ccc(cc1OC)C(CCCN(C)CCc1ccc(OS(O)(=O)=O)c(OC)c1)(C#N)C(C)C"}, {"compound_id": 3220274, "pref_name": "2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 5-NITRO-", "inchikey": "ABICJYZKIYUWEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10)", "smiles": "[O-][N+](=O)C1C(=O)NC(=O)NC1=O"}, {"compound_id": 3455164, "pref_name": "ISOPROPYL-(6-PROPYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-AMINE", "inchikey": "ICICWEJUHLSMCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20NO2PS/c1-4-5-11-6-7-13-12(8-11)9-15-17(18,16-13)14-10(2)3/h6-8,10H,4-5,9H2,1-3H3,(H,14,18)", "smiles": "CCCc1ccc2OP(=S)(NC(C)C)OCc2c1"}, {"compound_id": 3253929, "pref_name": "O6-METHYLGUANINE", "inchikey": "BXJHWYVXLGLDMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)", "smiles": "COc1c2nc[nH]c2nc(N)n1"}, {"compound_id": 3235146, "pref_name": "3A,4,5,6,7,7A-HEXAHYDRO-1H-4,7-METHANOINDEN-6-YL ACETATE", "inchikey": "RGVQNSFGUOIKFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-7(13)14-12-6-8-5-11(12)10-4-2-3-9(8)10/h2-3,8-12H,4-6H2,1H3", "smiles": "CC(=O)OC1CC2CC1C1CC=CC21"}, {"compound_id": 3252669, "pref_name": "1,6-HEXANEDIYL-BIS(2-(2-(1-ETHYLPENTYL)-3-OXAZOLIDINYL)ETHYL)CARBAMATE", "inchikey": "LZBSQMRVDPZPEV-UHFFFAOYSA-N", "smiles": "O=C(OCCCCCC2)N(CCN3C(C(CC)CCCC)OCC3)C2CN1C(C(CC)CCCC)OCC1"}, {"compound_id": 3233706, "pref_name": "SCHEMBL29464", "inchikey": "SEQDDYPDSLOBDC-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3/t15-/m0/s1", "smiles": "CN1c2ccc(cc2C(=N[C@H](C1=O)O)c1ccccc1)Cl"}, {"compound_id": 2125525, "pref_name": "TRIFLUOPERAZINE HYDROCHLORIDE", "inchikey": "BXDAOUXDMHXPDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl"}, {"compound_id": 3439395, "pref_name": "4-IMINO-6,8-DIMETHYL-1,4-DIHYDRO-1,2,4-TRIAZINO[4,3-E]PURINE-7,9-(6H,8H)-DIONE-3-CARBONITRILE", "inchikey": "BGZWSFKMABAWKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N8O2/c1-16-7-5(8(19)17(2)10(16)20)13-9-15-14-4(3-11)6(12)18(7)9/h12H,1-2H3,(H,13,15)", "smiles": "CN1C(=O)N(C)c2c(nc3NN=C(C#N)C(=N)n23)C1=O"}, {"compound_id": 3226078, "pref_name": "BROMOTRIFLUOROMETHANE", "inchikey": "RJCQBQGAPKAMLL-UHFFFAOYSA-N", "inchi": "InChI=1/CBrF3/c2-1(3,4)5", "smiles": "FC(F)(F)Br"}, {"compound_id": 3433964, "pref_name": "1-(4-CHLOROPHENYL-3-METHYL-5-(4-FLUOROPHENYLTHIO)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-5-YLMETHYL)ETHER", "inchikey": "JYBADBZHCQRKSS-XODNFHPESA-N", "inchi": "InChI=1S/C23H17Cl2FN4OS/c1-15-21(13-28-31-14-16-2-11-22(25)27-12-16)23(32-20-9-5-18(26)6-10-20)30(29-15)19-7-3-17(24)4-8-19/h2-13H,14H2,1H3/b28-13+", "smiles": "Cc1nn(c(Sc2ccc(F)cc2)c1\\C=N\\OCc3ccc(Cl)nc3)c4ccc(Cl)cc4"}, {"compound_id": 3437821, "pref_name": "METHYL,BENZYL1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "POILPXATESXRQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4O4S/c1-17-22(25(32)34-3)24(21-15-28-27(36-4)31(21)30-20-13-9-6-10-14-20)23(18(2)29-17)26(33)35-16-19-11-7-5-8-12-19/h5-15,24,29-30H,16H2,1-4H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OCc4ccccc4)C"}, {"compound_id": 3199514, "pref_name": "2-PROPENOIC ACID, PROPYL ESTER", "inchikey": "PNXMTCDJUBJHQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h4H,2-3,5H2,1H3", "smiles": "CCCOC(=O)C=C"}, {"compound_id": 3442093, "pref_name": "CYTOCHALASIN Z2", "inchikey": "NRBGZVXIBNDMCT-GVENNPLOSA-N", "inchi": "InChI=1S/C29H37NO5/c1-19-8-6-12-23-17-22(18-31)20(2)27-25(16-21-10-4-3-5-11-21)30-28(34)29(23,27)35-26(33)15-14-24(32)13-7-9-19/h3-6,10-12,14-15,17,19-20,23-25,27,31-32H,7-9,13,16,18H2,1-2H3,(H,30,34)/b12-6+,15-14+/t19-,20+,23-,24+,25-,27-,29+/m0/s1", "smiles": "C[C@@H]1CCC[C@@H](O)\\C=C\\C(=O)O[C@]23[C@@H](\\C=C\\C1)C=C(CO)[C@@H](C)[C@H]2[C@H](Cc4ccccc4)NC3=O"}, {"compound_id": 3207589, "pref_name": "L-ALANINE, 3-SULFO-", "inchikey": "XVOYSCVBGLVSOL-REOHCLBHSA-N", "inchi": "InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1", "smiles": "C(C(C(=O)O)N)S(=O)(=O)O"}, {"compound_id": 3259051, "pref_name": "3,4,9-TRICHLORODIBENZOFURAN", "inchikey": "HEWLCNCSWBMZHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-7-2-1-3-9-10(7)6-4-5-8(14)11(15)12(6)16-9/h1-5H", "smiles": "ClC1=C2C(OC3=C(Cl)C(Cl)=CC=C23)=CC=C1"}, {"compound_id": 3196904, "pref_name": "2-HYDROXYVALERONITRILE", "inchikey": "AANFRDGJHYLLAE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9NO/c1-2-3-5(7)4-6/h5,7H,2-3H2,1H3", "smiles": "N#CC(O)CCC"}, {"compound_id": 3230242, "pref_name": "2-BROMO-1-(2,4-DICHLOROPHENYL)ETHAN-1-ONE", "inchikey": "DASJDMQCPIDJIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5BrCl2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2", "smiles": "Clc1cc(Cl)c(cc1)C(=O)CBr"}, {"compound_id": 3456740, "pref_name": "(S)-6-CARBETHOXYMETHYLOXY-2,3-DIMETHOXYPHENANTHRO-[9,10-B]INDOLIZIDINE", "inchikey": "JWRUIWYXISGXRL-INIZCTEOSA-N", "inchi": "InChI=1S/C26H29NO4/c1-4-17(28)15-31-18-7-8-19-21(11-18)23-13-26(30-3)25(29-2)12-22(23)20-10-16-6-5-9-27(16)14-24(19)20/h7-8,11-13,16H,4-6,9-10,14-15H2,1-3H3/t16-/m0/s1", "smiles": "CCC(=O)COc1ccc2c3CN4CCC[C@H]4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3252315, "pref_name": "BUTYL 2-FUROATE", "inchikey": "PAMQYEWNNPDBLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-2-3-6-12-9(10)8-5-4-7-11-8/h4-5,7H,2-3,6H2,1H3", "smiles": "CCCCOC(=O)c1ccco1"}, {"compound_id": 3204153, "pref_name": "TRICYCLODECENYL ACETATE", "inchikey": "KARQHHMQOVRDNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-7(13)14-11-5-4-10-8-2-3-9(6-8)12(10)11/h5,8-10,12H,2-4,6H2,1H3/t8-,9+,10+,12+/m1/s1", "smiles": "CC(=O)OC1=CCC2C3CCC(C3)C12"}, {"compound_id": 3448672, "pref_name": "S-PYRIDIN-4-YLMETHYL-O,O'-DIETHYL PHOSPHOROTHIOATE", "inchikey": "YPBUJSPCAGICDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16NO3PS/c1-3-13-15(12,14-4-2)16-9-10-5-7-11-8-6-10/h5-8H,3-4,9H2,1-2H3", "smiles": "CCOP(=O)(OCC)SCc1ccncc1"}, {"compound_id": 3198219, "pref_name": "HYDANTOIC ACID, 1-PHENYL-ALPHA-THIO-", "inchikey": "UWTLARNSDZXILM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O2S/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)(H2,10,11,14)", "smiles": "OC(=O)CNC(=S)Nc1ccccc1"}, {"compound_id": 3205135, "pref_name": "TRIETHYLHEXYL CITRATE", "inchikey": "DUHIKWRPAQIIBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H56O7/c1-7-13-16-24(10-4)21-35-27(31)19-30(34,29(33)37-23-26(12-6)18-15-9-3)20-28(32)36-22-25(11-5)17-14-8-2/h24-26,34H,7-23H2,1-6H3", "smiles": "CCCCC(CC)COC(=O)CC(O)(CC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC"}, {"compound_id": 3451222, "pref_name": "2-(4-NITROPHENYL)-5-[4-(1H-PYRROL-1-YL)PHENYL]-1,3,4-OXADIAZOLE", "inchikey": "WXXQVMRKZRYKEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4O3/c23-22(24)16-9-5-14(6-10-16)18-20-19-17(25-18)13-3-7-15(8-4-13)21-11-1-2-12-21/h1-12H", "smiles": "[O-][N+](=O)c1ccc(cc1)c2oc(nn2)c3ccc(cc3)n4cccc4"}, {"compound_id": 3457261, "pref_name": "2,3-DIHYDROXYPROPYL NONADECA-5,7-DIENOATE", "inchikey": "CEPAYHKRLMYIBN-SQIWNDBBSA-N", "inchi": "InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h12-15,21,23-24H,2-11,16-20H2,1H3/b13-12+,15-14+", "smiles": "CCCCCCCCCCC\\C=C\\C=C\\CCCC(=O)OCC(O)CO"}, {"compound_id": 3200864, "pref_name": "HYDROGEN [4-[[4-(DIMETHYLAMINO)PHENYL][4-[ETHYL(3-SULPHONATOBENZYL)AMINO]-2-SULPHONATOPHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE]DIMETHYLAMMONIUM, SODIUM SALT", "inchikey": "FSUVLEZDBGDTFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H37N3O6S2/c1-6-35(22-23-8-7-9-29(20-23)42(36,37)38)28-18-19-30(31(21-28)43(39,40)41)32(24-10-14-26(15-11-24)33(2)3)25-12-16-27(17-13-25)34(4)5/h7-21,32H,6,22H2,1-5H3,(H,36,37,38)(H,39,40,41)", "smiles": "[Na+].CCN(Cc1cccc(c1)[S]([O-])(=O)=O)c2ccc([C+](c3ccc(cc3)N(C)C)c4ccc(cc4)N(C)C)c(c2)[S]([O-])(=O)=O"}, {"compound_id": 3231413, "pref_name": "CHLORPHENIRAMINE,\u00c2\u00a0DESMETHYL", "inchikey": "UICFCNIVUDNZSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN2/c1-17-11-9-14(15-4-2-3-10-18-15)12-5-7-13(16)8-6-12/h2-8,10,14,17H,9,11H2,1H3", "smiles": "CNCCC(c1ccc(Cl)cc1)c1ccccn1"}, {"compound_id": 3218584, "pref_name": "1-BROMOOCTAN-2-ONE", "inchikey": "YVQBIERXAUCGHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15BrO/c1-2-3-4-5-6-8(10)7-9/h2-7H2,1H3", "smiles": "CCCCCCC(=O)CBr"}, {"compound_id": 3253777, "pref_name": "DIETHYL DICARBONATE", "inchikey": "FFYPMLJYZAEMQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3", "smiles": "CCOC(=O)OC(=O)OCC"}, {"compound_id": 3194556, "pref_name": "FARNESAL", "inchikey": "YHRUHBBTQZKMEX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3", "smiles": "CC(=CCCC(=CCCC(=CC=O)C)C)C"}, {"compound_id": 3427978, "pref_name": "(2R,3S,4R,5R)-2-(AZIDOMETHYL)-5-(4-CHLORO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "MRMOENADCGOUAT-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H10ClIN6O3/c12-9-6-4(13)2-19(10(6)16-3-15-9)11-8(21)7(20)5(22-11)1-17-18-14/h2-3,5,7-8,11,20-21H,1H2/t5-,7-,8-,11-/m1/s1", "smiles": "O[C@@H]1[C@@H](CN=[N+]=[N-])O[C@H]([C@@H]1O)n2cc(I)c3c(Cl)ncnc23"}, {"compound_id": 3221972, "pref_name": "HEXYLDECYL HYDROGEN SULFATE", "inchikey": "LPTIRUACFKQDHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H,17,18,19)", "smiles": "CCCCCCCCCCCCCCCCO[S](O)(=O)=O.OCCNCCO"}, {"compound_id": 3237854, "pref_name": "PYRIDINE, 2-(PHENYLMETHYL)-", "inchikey": "PCFUWBOSXMKGIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-9H,10H2", "smiles": "C(c1ccccc1)c1ccccn1"}, {"compound_id": 3450957, "pref_name": "1-(4-CHLOROPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "WKAKARFZGJZVOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClNO3/c1-2-16(13-22-17-10-8-15(19)9-11-17)23-18(21)20-12-14-6-4-3-5-7-14/h3-11,16H,2,12-13H2,1H3,(H,20,21)", "smiles": "CCC(COc1ccc(Cl)cc1)OC(=O)NCc2ccccc2"}, {"compound_id": 3459485, "pref_name": "2-(5-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-3-(2-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)THIAZOL-4(5H)-ONE", "inchikey": "IYUJAMOOKHNGED-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN5O3S/c1-12-6-7-16-13(8-12)9-15(21(23)24-16)19-10-17(14-4-2-3-5-18(14)28(30)31)26-27(19)22-25-20(29)11-32-22/h2-9,19H,10-11H2,1H3", "smiles": "Cc1ccc2nc(Cl)c(cc2c1)C3CC(=NN3C4=NC(=O)CS4)c5ccccc5[N+](=O)[O-]"}, {"compound_id": 2123950, "pref_name": "EVEROLIMUS", "inchikey": "HKVAMNSJSFKALM-GKUWKFKPSA-N", "inchi": "InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1", "smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C"}, {"compound_id": 3436483, "pref_name": "2-PHENYL-3-{4-[(2-PHENYL-4-QUINAZOLINYL)AMINO]BENZOYL}-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "POXSCRBFEXSGFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H19N5OS2/c35-27(34-28(37-29(36)33-34)21-11-5-2-6-12-21)20-15-17-22(18-16-20)30-26-23-13-7-8-14-24(23)31-25(32-26)19-9-3-1-4-10-19/h1-18H,(H-,30,31,32,33,35,36)", "smiles": "[S-]c1n[n+](C(=O)c2ccc(Nc3nc(nc4ccccc34)c5ccccc5)cc2)c(s1)c6ccccc6"}, {"compound_id": 3433575, "pref_name": "6-MERCAPTONICOTINIC ACID", "inchikey": "JWWGTYCXARQFOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO2S/c8-6(9)4-1-2-5(10)7-3-4/h1-3H,(H,7,10)(H,8,9)", "smiles": "OC(=O)c1ccc(S)nc1"}, {"compound_id": 3428438, "pref_name": "TERT-BUTYL 4'-((3-BUTYL-1-(2-CHLORO-5-(2-ETHOXYACETAMIDO)PHENYL)-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "MKVBRDKUMBQNQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H39ClFN5O7S/c1-6-8-13-30-38-41(28-19-24(16-17-26(28)35)37-31(42)21-47-7-2)33(44)40(30)20-23-15-14-22(18-27(23)36)25-11-9-10-12-29(25)49(45,46)39-32(43)48-34(3,4)5/h9-12,14-19H,6-8,13,20-21H2,1-5H3,(H,37,42)(H,39,43)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)COCC)ccc4Cl"}, {"compound_id": 3211733, "pref_name": "1,1'-[IMINOBIS(ETHYLENEIMINO)]DIPROPAN-2-OL", "inchikey": "NZUBVRAELACYSL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H25N3O2/c1-9(14)7-12-5-3-11-4-6-13-8-10(2)15/h9-15H,3-8H2,1-2H3", "smiles": "OC(C)CNCCNCCNCC(O)C"}, {"compound_id": 3235690, "pref_name": "PHENOL, ISOPROPYLATED", "inchikey": "VLJSLTNSFSOYQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3", "smiles": "CC(C)c1cccc(O)c1"}, {"compound_id": 3434122, "pref_name": "FUXIAN", "inchikey": "TUCSJFNYZJYLHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O3/c1-14-10-15(2)12-19(11-14)23(28)26(24(5,6)7)25-22(27)20-9-8-18-13-16(3)29-21(18)17(20)4/h8-12,16H,13H2,1-7H3,(H,25,27)", "smiles": "CC1Cc2ccc(C(=O)NN(C(=O)c3cc(C)cc(C)c3)C(C)(C)C)c(C)c2O1"}, {"compound_id": 3196386, "pref_name": "4-PENTADECAN-2-YLBENZENESULFONIC ACID", "inchikey": "KXERIVCYDCIJSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(2)20-15-17-21(18-16-20)25(22,23)24/h15-19H,3-14H2,1-2H3,(H,22,23,24)", "smiles": "OS(=O)(C1=CC=C(C=C1)C(C)CCCCCCCCCCCCC)=O"}, {"compound_id": 3223411, "pref_name": "3-CHLORO-2-METHYLBENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "FGDIXZONYONKRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClN2/c1-5-6(8)3-2-4-7(5)10-9/h2-4H,1H3/q+1", "smiles": "[B+++].[F-].[F-].[F-].[F-].Cc1c(Cl)cccc1[N+]#N"}, {"compound_id": 3455615, "pref_name": "5-[3-(2-CHLOROBENZYLOXY)PHENYI]-1-ISOPROPYLIMIDAZOLE", "inchikey": "JMHZHKWXTUIAST-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN2O/c1-14(2)22-13-21-11-19(22)15-7-5-8-17(10-15)23-12-16-6-3-4-9-18(16)20/h3-11,13-14H,12H2,1-2H3", "smiles": "CC(C)n1cncc1c2cccc(OCc3ccccc3Cl)c2"}, {"compound_id": 3260024, "pref_name": "4-PIPERIDINECARBONITRILE, 4-HYDROXY-2,2,6,6-TETRAMETHYL-", "inchikey": "KGVCQNVBXRSVIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2O/c1-8(2)5-10(13,7-11)6-9(3,4)12-8/h12-13H,5-6H2,1-4H3", "smiles": "CC1(C)CC(O)(CC(C)(C)N1)C#N"}, {"compound_id": 3217444, "pref_name": "BIS(2,4,6-TRIBROMOPHENYL) TEREPHTHALATE", "inchikey": "JYXKGBIRZSOSAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H8Br6O4/c21-11-5-13(23)17(14(24)6-11)29-19(27)9-1-2-10(4-3-9)20(28)30-18-15(25)7-12(22)8-16(18)26/h1-8H", "smiles": "Brc1cc(Br)c(OC(=O)c2ccc(cc2)C(=O)Oc2c(Br)cc(Br)cc2Br)c(Br)c1"}, {"compound_id": 3252430, "pref_name": "DIACETYLNIVALENOL", "inchikey": "PIHGROVBUUNPDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O9/c1-8-5-11-18(6-25-9(2)20,14(24)12(8)22)17(4)15(27-10(3)21)13(23)16(28-11)19(17)7-26-19/h5,11,13-16,23-24H,6-7H2,1-4H3", "smiles": "CC(=O)OCC12C(O)C(=O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1"}, {"compound_id": 3432768, "pref_name": "N-((13AS,14S)-3,6,7-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-YL)PIVALAMIDE", "inchikey": "RNZUPOSKXWDXOX-BKMJKUGQSA-N", "inchi": "InChI=1S/C28H34N2O4/c1-28(2,3)27(31)29-26-22-8-7-11-30(22)15-21-20-14-24(34-6)23(33-5)13-19(20)18-12-16(32-4)9-10-17(18)25(21)26/h9-10,12-14,22,26H,7-8,11,15H2,1-6H3,(H,29,31)/t22-,26+/m0/s1", "smiles": "COc1ccc2c3[C@H](NC(=O)C(C)(C)C)[C@@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3234322, "pref_name": "N-FORMYL-L-ASPARTIC ACID", "inchikey": "MQUUQXIFCBBFDP-VKHMYHEASA-N", "inchi": "InChI=1/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)", "smiles": "O=CNC(C(=O)O)CC(=O)O"}, {"compound_id": 3253184, "pref_name": "STANNANE, ([1,1-BIPHENYL]-2-YLOXY)TRIBUTYL-", "inchikey": "ATEDQGYGKYQTOZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H10O.3C4H9.Sn/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;3*1-3-4-2;/h1-9,13H;3*1,3-4H2,2H3;/p-1", "smiles": "CCCC[Sn-](|[O]c1ccccc1c2ccccc2)(CCCC)CCCC"}, {"compound_id": 2318831, "pref_name": "IODOFILTIC ACID", "inchikey": "NPCIWINHUDIWAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)", "smiles": "CC(CCCCCCCCCCCCc1ccc(I)cc1)CC(=O)O"}, {"compound_id": 3213033, "pref_name": "METHYL A-METHYL-4-MORPHOLINEPROPIONATE", "inchikey": "KGDDIHUWJWGQDG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NO3/c1-8(9(11)12-2)7-10-3-5-13-6-4-10/h8H,3-7H2,1-2H3", "smiles": "COC(=O)C(C)CN1CCOCC1"}, {"compound_id": 3255099, "pref_name": "2,3-DICHLOROPENTANE", "inchikey": "HVFJQRZGBBKTPL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10Cl2/c1-3-5(7)4(2)6/h4-5H,3H2,1-2H3", "smiles": "ClC(C)C(Cl)CC"}, {"compound_id": 3259787, "pref_name": "(E)-3-(2-PHENYLVINYL)PYRIDINE-2-CARBOXAMIDE", "inchikey": "SIQJPDGKKMVRIH-CMDGGOBGSA-N", "inchi": "InChI=1/C14H12N2O/c15-14(17)13-12(7-4-10-16-13)9-8-11-5-2-1-3-6-11/h1-10H,(H2,15,17)", "smiles": "O=C(N)C1=NC=CC=C1C=CC=2C=CC=CC2"}, {"compound_id": 3223435, "pref_name": "METHYL 2,2-DIETHYLACETOACETATE", "inchikey": "VNGQLWJNJCZRQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-5-9(6-2,7(3)10)8(11)12-4/h5-6H2,1-4H3", "smiles": "CCC(CC)(C(=O)C)C(=O)OC"}, {"compound_id": 3452428, "pref_name": "4-(4-OXO-3-(4-(5-(P-TOLYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL4-METHYLBENZENESULFONATE", "inchikey": "PTXUDEIKFVLYGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H30N4O4S/c1-24-7-11-26(12-8-24)34-23-35(40-39-34)27-13-17-29(18-14-27)41-36(38-33-6-4-3-5-32(33)37(41)42)28-15-19-30(20-16-28)45-46(43,44)31-21-9-25(2)10-22-31/h3-22,34,39H,23H2,1-2H3", "smiles": "Cc1ccc(cc1)C2CC(=NN2)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccc(OS(=O)(=O)c7ccc(C)cc7)cc6"}, {"compound_id": 3437641, "pref_name": "1-(3-(4-(2-HYDROXYPHENYL)PIPERAZIN-1-YL)PROPYL)PYRROLIDIN-2-ONE", "inchikey": "QNMAMPPDJTVLHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O2/c21-16-6-2-1-5-15(16)19-13-11-18(12-14-19)8-4-10-20-9-3-7-17(20)22/h1-2,5-6,21H,3-4,7-14H2", "smiles": "Oc1ccccc1N2CCN(CCCN3CCCC3=O)CC2"}, {"compound_id": 3426643, "pref_name": "NAPHTHAZALIN", "inchikey": "RQNVIKXOOKXAJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H", "smiles": "Oc1ccc(O)c2C(=O)C=CC(=O)c12"}, {"compound_id": 3428693, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-4-METHOXY-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "AJBDREKDSYEHBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O3/c1-22(2)10-11-23-20(24)18-15-7-5-4-6-13(15)12-14-8-9-16(26-3)19(17(14)18)21(23)25/h4-9,12H,10-11H2,1-3H3", "smiles": "COc1ccc2cc3ccccc3c4C(=O)N(CCN(C)C)C(=O)c1c24"}, {"compound_id": 3431710, "pref_name": "N-(4-CYANO-1-OXO-2-PHENYL-5-(PYRROLIDIN-1-YL)-1,2,4A,5,6,7,8,9-OCTAHYDROPYRIMIDO[1,6-A]AZEPIN-3-YL)-2-(2-(2,6-DICHLOROPHENYLAMINO)PHENYL)ACETAMIDE ", "inchikey": "CVKSFUZQIVSUIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34Cl2N6O2/c35-26-14-10-15-27(36)31(26)38-28-16-5-4-11-23(28)21-30(43)39-33-25(22-37)32-29(40-18-8-9-19-40)17-6-7-20-41(32)34(44)42(33)24-12-2-1-3-13-24/h1-5,10-16,29,32,38H,6-9,17-21H2,(H,39,43)", "smiles": "Clc1cccc(Cl)c1Nc2ccccc2CC(=O)NC3=C(C#N)C4C(CCCCN4C(=O)N3c5ccccc5)N6CCCC6"}, {"compound_id": 3218137, "pref_name": "(2-CHLOROPHENYL) (1-HYDROXYCYCLOPENTYL) KETONE", "inchikey": "OVTPOHDQDJTAEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClO2/c13-10-6-2-1-5-9(10)11(14)12(15)7-3-4-8-12/h1-2,5-6,15H,3-4,7-8H2", "smiles": "OC1(CCCC1)C(=O)c1c(Cl)cccc1"}, {"compound_id": 2319494, "pref_name": "XAMOTEROL", "inchikey": "DXPOSRCHIDYWHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)", "smiles": "O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1"}, {"compound_id": 3254140, "pref_name": "1,3,5-TRIAZINE, 2,4,6-TRIPHENYL-", "inchikey": "HBQUOLGAXBYZGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3/c1-4-10-16(11-5-1)19-22-20(17-12-6-2-7-13-17)24-21(23-19)18-14-8-3-9-15-18/h1-15H", "smiles": "c1ccc(cc1)c1nc(nc(n1)c1ccccc1)c1ccccc1"}, {"compound_id": 3260864, "pref_name": "SODIUM 3-[[2,4-DIHYDROXY-3-[(4-NITROPHENYL)AZO]PHENYL]AZO]-4-HYDROXYBENZENESULPHONATE", "inchikey": "JPVSKZFBYWSIGN-UHFFFAOYSA-M", "inchi": "InChI=1/C18H13N5O8S.Na/c24-15-7-5-12(32(29,30)31)9-14(15)21-20-13-6-8-16(25)17(18(13)26)22-19-10-1-3-11(4-2-10)23(27)28;/h1-9,24-26H,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=CC=C(N=NC3=CC(=CC=C3O)S(=O)(=O)[O-])C2O)C=C1"}, {"compound_id": 3224815, "pref_name": "2',4,4',6'-TETRAHYDROXY-3-METHOXYCHALCONE", "inchikey": "WQWVIIRCVOZVPN-HWKANZROSA-N", "inchi": "InChI=1/C16H14O6/c1-22-15-6-9(2-4-11(15)18)3-5-12(19)16-13(20)7-10(17)8-14(16)21/h2-8,17-18,20-21H,1H3", "smiles": "O=C(C=CC1=CC=C(O)C(OC)=C1)C=2C(O)=CC(O)=CC2O"}, {"compound_id": 3248268, "pref_name": "DICHLOROTRIBENZYLANTIMONY", "inchikey": "MLKSJZCMPBHFIL-UHFFFAOYSA-L", "inchi": "InChI=1S/3C7H7.2ClH.Sb/c3*1-7-5-3-2-4-6-7;;;/h3*2-6H,1H2;2*1H;/q;;;;;+2/p-2", "smiles": "Cl[Sb](Cl)(CC1=CC=CC=C1)(CC1=CC=CC=C1)CC1=CC=CC=C1"}, {"compound_id": 3242705, "pref_name": "ALL-TRANS-RETINOYL GLUCURONIDE", "inchikey": "MTGFYEHKPMOVNE-NEFMKCFNSA-N", "inchi": "InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1", "smiles": "C/C(=CC=CC(=CC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C)/C=C/C1=C(C)CCCC1(C)C"}, {"compound_id": 3234023, "pref_name": "2-CHLORO-4-FLUORO-5-METHYLANILINE", "inchikey": "OXINUINVVAJJSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClFN/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,10H2,1H3", "smiles": "Cc1cc(N)c(Cl)cc1F"}, {"compound_id": 3208139, "pref_name": "ETHYL (E,E,Z)-TETRADECA-2,4,8-TRIENOATE", "inchikey": "MDUHULUQDWKICH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h8-9,12-15H,3-7,10-11H2,1-2H3", "smiles": "O=C(OCC)C=CC=CCCC=CCCCCC"}, {"compound_id": 2127645, "pref_name": "OSALMID", "inchikey": "LGCMKPRGGJRYGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c15-10-7-5-9(6-8-10)14-13(17)11-3-1-2-4-12(11)16/h1-8,15-16H,(H,14,17)", "smiles": "O=C(Nc1ccc(O)cc1)c1ccccc1O"}, {"compound_id": 3256971, "pref_name": "METOLACHLOR", "inchikey": "WVQBLGZPHOPPFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3", "smiles": "CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C"}, {"compound_id": 3225872, "pref_name": "(4R,4AR,6AS,7R,9S,10AS,10BS)-OCTAHYDRO-7-HYDROXY-4-METHYL-8-METHYLENE-1H,7H-6A,9-ETHANO-4,10B-PROPANOBENZ[H]ISOQUINOLINE-2(3H)-ETHANOL (DIHYDROATISINE)", "inchikey": "KNYGXNFGZONVKK-BZDFKLGJSA-N", "inchi": "InChI=1S/C22H35NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h16-19,24-25H,1,3-14H2,2H3/t16-,17+,18+,19+,20-,21-,22-/m0/s1", "smiles": "C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)CN(C2)CCO"}, {"compound_id": 3197892, "pref_name": "DIETHYLALUMINUM HYDRIDE", "inchikey": "CQYBWJYIKCZXCN-UHFFFAOYSA-N", "inchi": "InChI=1S/2C2H5.Al/c2*1-2;/h2*1H2,2H3;", "smiles": "CC[Al]CC"}, {"compound_id": 3227442, "pref_name": "OXIRANYLMETHYL 2-ETHYLHEXANOATE", "inchikey": "CZKVZZHFMXVDHP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O3/c1-3-5-6-9(4-2)11(12)14-8-10-7-13-10/h9-10H,3-8H2,1-2H3", "smiles": "O=C(OCC1OC1)C(CC)CCCC"}, {"compound_id": 3210794, "pref_name": "TRIPROLIDINE HYDROCHLORIDE MONOHYDRATE", "inchikey": "CUZMOIXUFHOLLN-UMVVUDSKSA-N", "inchi": "InChI=1S/C19H22N2.ClH.H2O/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;;/h2-3,6-12H,4-5,13-15H2,1H3;1H;1H2/b18-11+;;", "smiles": "O.Cl.CC1=CC=C(C=C1)C(=C/CN1CCCC1)C1=CC=CC=N1"}, {"compound_id": 3219927, "pref_name": "BUTYL METHACRYLATE-VINYLPYRROLIDONE COPOLYMER", "inchikey": "FXHJZKRJFLROBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2.C6H9NO/c1-4-5-6-10-8(9)7(2)3;1-2-7-5-3-4-6(7)8/h2,4-6H2,1,3H3;2H,1,3-5H2", "smiles": "C=CN1CCCC1=O.CCCCOC(=O)C(C)=C"}, {"compound_id": 2123326, "pref_name": "CARBIDOPA", "inchikey": "QTAOMKOIBXZKND-PPHPATTJSA-N", "inchi": "InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1", "smiles": "C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O"}, {"compound_id": 3203763, "pref_name": "1,2-HYDRAZINEDICARBOXYLIC ACID, BIS(1-METHYLETHYL) ESTER", "inchikey": "FBZULTVJWVCJQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O4/c1-5(2)13-7(11)9-10-8(12)14-6(3)4/h5-6H,1-4H3,(H,9,11)(H,10,12)", "smiles": "CC(C)OC(=O)NNC(=O)OC(C)C"}, {"compound_id": 3427811, "pref_name": "N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-N-METHYL-THIOPHENE-2-SULFONAMIDE ", "inchikey": "QTIDZFUSYXAXHM-XAEBCRAKSA-N", "inchi": "InChI=1S/C27H30Cl2N2O3S3/c1-30(37(33,34)26-7-4-16-35-26)18-21(20-8-9-23(28)24(29)17-20)10-13-31-14-11-27(12-15-31)19-36(32)25-6-3-2-5-22(25)27/h2-9,16-17,21H,10-15,18-19H2,1H3/t21-,36?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5cccs5"}, {"compound_id": 3222785, "pref_name": "SALSOLINE", "inchikey": "YTPRLBGPGZHUPD-SSDOTTSWSA-N", "inchi": "InChI=1/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3", "smiles": "OC=1C=C2C(=CC1OC)C(NCC2)C"}, {"compound_id": 3254006, "pref_name": "AMINES, C18 SATURATED 16 EO ", "inchikey": "OVCJGQJBHPLHSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H103NO16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-52-21-23-54-25-27-56-29-31-58-33-35-60-37-39-62-41-43-64-45-47-66-49-50-67-48-46-65-44-42-63-40-38-61-36-34-59-32-30-57-28-26-55-24-22-53-20-18-51/h2-51H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3203813, "pref_name": "3,5-DIBROMOSALICYLALDEHYDE", "inchikey": "JHZOXYGFQMROFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H", "smiles": "Oc1c(C=O)cc(Br)cc1Br"}, {"compound_id": 3218620, "pref_name": "METHYL N6-BENZYLOXYCARBONYL-L-LYSINATE HYDROCHLORIDE", "inchikey": "QPNJISLOYQGQTI-ZOWNYOTGSA-N", "inchi": "InChI=1/C15H22N2O4.ClH/c1-20-14(18)13(16)9-5-6-10-17-15(19)21-11-12-7-3-2-4-8-12;/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);1H", "smiles": "Cl.O=C(OCC=1C=CC=CC1)NCCCCC(N)C(=O)OC"}, {"compound_id": 3429197, "pref_name": "2,4-DICHLOROPHENYLAMINOMETHYLENEBISPHOSPHONIC ACID", "inchikey": "KASHBTOPZJTDFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9Cl2NO6P2/c8-4-1-2-6(5(9)3-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)", "smiles": "OP(=O)(O)C(Nc1ccc(Cl)cc1Cl)P(=O)(O)O"}, {"compound_id": 3240334, "pref_name": "NONADECANENITRILE", "inchikey": "MVDGSHXQMOKTDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h2-18H2,1H3", "smiles": "N#CCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3452280, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-6-BROMO-9A,11A-DIMETHYL-1-(3-METHYLBUTANOYL)-3,3A,3B,4,5,8,9,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDIN-7(2H)-ONE", "inchikey": "CXOGVWIYGNWLIB-FIIPNDBVSA-N", "inchi": "InChI=1S/C23H34BrNO2/c1-13(2)11-19(27)17-6-5-15-14-12-25-21-20(24)18(26)8-10-23(21,4)16(14)7-9-22(15,17)3/h13-17,25H,5-12H2,1-4H3/t14-,15-,16-,17+,22-,23+/m0/s1", "smiles": "CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3205002, "pref_name": "3-BROMOPROPANOIC ACID METHYL ESTER", "inchikey": "KQEVIFKPZOGBMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3", "smiles": "COC(=O)CCBr"}, {"compound_id": 3214606, "pref_name": "PONCEAU 3R", "inchikey": "SWPPXVFKWWEYSV-SERMZQFOSA-L", "inchi": "InChI=1S/C19H18N2O7S2/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28/h4-9,20H,1-3H3,(H,23,24,25)(H,26,27,28)/b21-18+", "smiles": "[Na+].[Na+].Cc1cc(C)c(N/N=C2/C(=O)C(=Cc3c2ccc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1C"}, {"compound_id": 3230822, "pref_name": "SODIUM 6-(5-CHLORO-2-HYDROXY-4-SULPHOPHENYLAZO)-5-HYDROXYNAPHTHALENE-1-SULPHONATE", "inchikey": "LCBZUUSPZFKEGO-UHFFFAOYSA-M", "inchi": "InChI=1/C16H11ClN2O8S2.Na/c17-10-6-12(13(20)7-15(10)29(25,26)27)19-18-11-5-4-8-9(16(11)21)2-1-3-14(8)28(22,23)24;/h1-7,20-21H,(H,22,23,24)(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=CC2=C(O)C(N=NC3=CC(Cl)=C(C=C3O)S(=O)(=O)O)=CC=C21"}, {"compound_id": 3232291, "pref_name": "3-(2,4,6-TRICHLOROPHENOXY)PROPANE-1,2-DIOL", "inchikey": "UEYYGXZIKYKIMT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9Cl3O3/c10-5-1-7(11)9(8(12)2-5)15-4-6(14)3-13/h1-2,6,13-14H,3-4H2", "smiles": "ClC=1C=C(Cl)C(OCC(O)CO)=C(Cl)C1"}, {"compound_id": 3246735, "pref_name": "DICHLOROTRIPHENYLANTIMONY", "inchikey": "PDGPVQHGCLPCES-UHFFFAOYSA-L", "inchi": "InChI=1/3C6H5.2ClH.Sb/c3*1-2-4-6-5-3-1;;;/h3*1-5H;2*1H;/q;;;;;+2/p-2/rC18H15Cl2Sb/c19-21(20,16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "Cl[Sb](Cl)(c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3440914, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)METHANESULFONAMIDE", "inchikey": "CPOMUFYCTRJSTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN4O2S/c1-18(16,17)14-10-12-4-5-15(10)7-8-2-3-9(11)13-6-8/h2-3,6H,4-5,7H2,1H3,(H,12,14)", "smiles": "CS(=O)(=O)\\N=C\\1/NCCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3455298, "pref_name": "1-(3-((1-METHYL-5-NITRO-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)PHENYL)ETHANONE", "inchikey": "ZKMUFOMWLRCUHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O4/c1-11(21)12-4-3-5-14(8-12)24-10-17-18-15-9-13(20(22)23)6-7-16(15)19(17)2/h3-9H,10H2,1-2H3", "smiles": "CC(=O)c1cccc(OCc2nc3cc(ccc3n2C)[N+](=O)[O-])c1"}, {"compound_id": 3427431, "pref_name": "3-((3-(BIPHENYL-4-YLOXY)PHENYL)(3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)AMINO)-1,1,1-TRIFLUOROPROPAN-2-OL ", "inchikey": "LPKJXADKMWYYEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24F7NO3/c31-28(32)30(36,37)41-26-11-4-6-20(16-26)18-38(19-27(39)29(33,34)35)23-9-5-10-25(17-23)40-24-14-12-22(13-15-24)21-7-2-1-3-8-21/h1-17,27-28,39H,18-19H2", "smiles": "OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3ccc(cc3)c4ccccc4)c2)C(F)(F)F"}, {"compound_id": 3450840, "pref_name": "2-TERT-BUTYL-4-METHYL-N-(5-(PERFLUOROBUTYL)-1,3,4-THIADIAZOL-2-YL)THIAZOLE-5-CARBOXAMIDE", "inchikey": "QTTVCJPGRMIOCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13F9N4OS2/c1-5-6(30-8(25-5)11(2,3)4)7(29)26-10-28-27-9(31-10)12(16,17)13(18,19)14(20,21)15(22,23)24/h1-4H3,(H,26,28,29)", "smiles": "Cc1nc(sc1C(=O)Nc2nnc(s2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3220351, "pref_name": "5-OXO-1,3,3-TRIMETHYLCYCLOHEXANECARBONITRILE", "inchikey": "JJDFVIDVSCYKDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-9(2)4-8(12)5-10(3,6-9)7-11/h4-6H2,1-3H3", "smiles": "CC1(C)CC(=O)CC(C)(C1)C#N"}, {"compound_id": 3253836, "pref_name": "3-(TERT-BUTYLAMINO)PROPANE-1,2-DIOL", "inchikey": "JWBMVCAZXJMSOX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H17NO2/c1-7(2,3)8-4-6(10)5-9/h6,8-10H,4-5H2,1-3H3", "smiles": "CC(C)(C)NCC(O)CO"}, {"compound_id": 3451763, "pref_name": "ETHYL 2-(3-(1,3-DIOXOISOINDOLIN-2-YLAMINO)-2-(HYDROXYMETHYL)-4-OXOAZETIDIN-1-YL)-3-PHENYLPROPANOATE", "inchikey": "CTOJJXMYOBOMJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N3O6/c1-2-32-23(31)17(12-14-8-4-3-5-9-14)25-18(13-27)19(22(25)30)24-26-20(28)15-10-6-7-11-16(15)21(26)29/h3-11,17-19,24,27H,2,12-13H2,1H3", "smiles": "CCOC(=O)C(Cc1ccccc1)N2C(CO)C(NN3C(=O)c4ccccc4C3=O)C2=O"}, {"compound_id": 3207155, "pref_name": "2,6-DICYCLOOCTYLPHENOL", "inchikey": "IAFDAEJVICEKQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34O/c23-22-20(18-12-7-3-1-4-8-13-18)16-11-17-21(22)19-14-9-5-2-6-10-15-19/h11,16-19,23H,1-10,12-15H2", "smiles": "Oc1c(cccc1C1CCCCCCC1)C1CCCCCCC1"}, {"compound_id": 3206429, "pref_name": "P-TERT-BUTYLBENZYL CHLORIDE", "inchikey": "WAXIFMGAKWIFDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Cl/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3", "smiles": "CC(C)(C)c1ccc(CCl)cc1"}, {"compound_id": 3194770, "pref_name": "1-(2,4-DICHLOROPHENYL)-5-(TRICHLOROMETHYL)-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID", "inchikey": "HKELWJONQIFBPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl5N3O2/c11-4-1-2-6(5(12)3-4)18-9(10(13,14)15)16-7(17-18)8(19)20/h1-3H,(H,19,20)", "smiles": "OC(=O)c1nc(n(n1)-c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3227675, "pref_name": "4-[[ETHYL(3-METHYLPHENYL)AMINO]METHYL]BENZENESULPHONIC ACID", "inchikey": "GEGYISULLZOCOD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H19NO3S/c1-3-17(15-6-4-5-13(2)11-15)12-14-7-9-16(10-8-14)21(18,19)20/h4-11H,3,12H2,1-2H3,(H,18,19,20)", "smiles": "O=S(=O)(O)C1=CC=C(C=C1)CN(C2=CC=CC(=C2)C)CC"}, {"compound_id": 3261404, "pref_name": "2,4,6-PYRIMIDINETRIAMINE", "inchikey": "JTTIOYHBNXDJOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)", "smiles": "Nc1cc(N)nc(N)n1"}, {"compound_id": 3439489, "pref_name": "1-(3-(NAPHTHALEN-1-YL)-5-STYRYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHANONE", "inchikey": "RJURZWXFZAKQRR-CCEZHUSRSA-N", "inchi": "InChI=1S/C23H20N2O/c1-17(26)25-20(15-14-18-8-3-2-4-9-18)16-23(24-25)22-13-7-11-19-10-5-6-12-21(19)22/h2-15,20H,16H2,1H3/b15-14+", "smiles": "CC(=O)N1N=C(CC1\\C=C\\c2ccccc2)c3cccc4ccccc34"}, {"compound_id": 3427566, "pref_name": "3-(4-((5-(3-FLUOROPHENYL)-1,2,4-OXADIAZOL-3-YL)METHOXY)PHENYL)-2-ISOPROPOXYPROPANOIC ACID ", "inchikey": "NGCBWFOLJZBGAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21FN2O5/c1-13(2)28-18(21(25)26)10-14-6-8-17(9-7-14)27-12-19-23-20(29-24-19)15-4-3-5-16(22)11-15/h3-9,11,13,18H,10,12H2,1-2H3,(H,25,26)", "smiles": "CC(C)OC(Cc1ccc(OCc2noc(n2)c3cccc(F)c3)cc1)C(=O)O"}, {"compound_id": 3452697, "pref_name": "N1-(6-(4-(1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)VINYL)BENZAMIDO)HEXYL)-N4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)TEREPHTHALAMIDE", "inchikey": "NXHQMFZJSXTPRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H65N3O3/c1-34-31-43-45(52(9,10)28-27-50(43,5)6)33-41(34)35(2)36-15-17-37(18-16-36)46(56)53-29-13-11-12-14-30-54-47(57)38-19-21-39(22-20-38)48(58)55-40-23-24-42-44(32-40)51(7,8)26-25-49(42,3)4/h15-24,31-33H,2,11-14,25-30H2,1,3-10H3,(H,53,56)(H,54,57)(H,55,58)", "smiles": "Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)NCCCCCCNC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C"}, {"compound_id": 3454409, "pref_name": "2-(3-OXO-4-(PROP-2-YNYL)-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)-4,5,6,7-TETRAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "MZRQAUFRLWLFIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O4/c1-2-9-20-15-10-12(7-8-16(15)25-11-17(20)22)21-18(23)13-5-3-4-6-14(13)19(21)24/h1,7-8,10H,3-6,9,11H2", "smiles": "O=C1COc2ccc(cc2N1CC#C)N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3433093, "pref_name": "3-(DECYLAMINO)-5-METHOXY-2-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "JOQSQWGLZFRFBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO3/c1-4-5-6-7-8-9-10-11-15-23-20-16(2)21(24)17-13-12-14-18(26-3)19(17)22(20)25/h12-14,23H,4-11,15H2,1-3H3", "smiles": "CCCCCCCCCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O"}, {"compound_id": 3241905, "pref_name": "PHENOL, 2-TERT-BUTYL-4-ISOPROPYL-", "inchikey": "KXLQULHLCDGRKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-9(2)10-6-7-12(14)11(8-10)13(3,4)5/h6-9,14H,1-5H3", "smiles": "CC(C)c1cc(c(O)cc1)C(C)(C)C"}, {"compound_id": 3237995, "pref_name": "3,5-DIETHYL-2-PROPYLPYRIDINE", "inchikey": "SCJHPUGWYHCYAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N/c1-4-7-12-11(6-3)8-10(5-2)9-13-12/h8-9H,4-7H2,1-3H3", "smiles": "CCCc1ncc(CC)cc1CC"}, {"compound_id": 3448372, "pref_name": "N-ISOPROPYL-4-(4-(3-(2-FLUOROPHENYL)-5-METHYLISOXAZOL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-CARBOXAMIDE", "inchikey": "DLAWIFAJUNNBEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25FN4O2S/c1-13(2)24-22(28)27-10-8-15(9-11-27)21-25-18(12-30-21)19-14(3)29-26-20(19)16-6-4-5-7-17(16)23/h4-7,12-13,15H,8-11H2,1-3H3,(H,24,28)", "smiles": "CC(C)NC(=O)N1CCC(CC1)c2nc(cs2)c3c(C)onc3c4ccccc4F"}, {"compound_id": 3238405, "pref_name": "2',3'-DI-O-ACETYL-5'-DEOXY-5-FLUOROCYTIDINE", "inchikey": "NWJBWNIUGNXJGO-RPULLILYSA-N", "inchi": "InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1", "smiles": "FC=1C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)N"}, {"compound_id": 3228029, "pref_name": "4,5-DIHYDRO-2-(METHYLTHIO)THIAZOLE", "inchikey": "QFGRBBWYHIYNIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NS2/c1-6-4-5-2-3-7-4/h2-3H2,1H3", "smiles": "S(/C1=N/CCS1)C"}, {"compound_id": 3443174, "pref_name": "3-HYDROXY-4-(3-NITROBENZYLIDENEAMINO)NAPHTHALENE-1-SULFONIC ACID", "inchikey": "FOFDOZJVCIJAMY-VCHYOVAHSA-N", "inchi": "InChI=1S/C17H12N2O6S/c20-15-9-16(26(23,24)25)13-6-1-2-7-14(13)17(15)18-10-11-4-3-5-12(8-11)19(21)22/h1-10,20H,(H,23,24,25)/b18-10+", "smiles": "Oc1cc(c2ccccc2c1\\N=C\\c3cccc(c3)[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3430810, "pref_name": "MACROLACTIN A", "inchikey": "XXDIJWSZFWZBRM-CKRZXURPSA-N", "inchi": "InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2+,10-6+,11-5-,14-9+,16-8+,18-12-/t20-,21-,22+,23+/m1/s1", "smiles": "C[C@@H]1CCC\\C=C\\C=C\\[C@H](O)C[C@@H](O)C\\C=C/C=C/[C@@H](O)C\\C=C\\C=C/C(=O)O1"}, {"compound_id": 2320836, "pref_name": "DIMETHYLAMINOETHANOL", "inchikey": "UEEJHVSXFDXPFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3", "smiles": "CN(C)CCO"}, {"compound_id": 2128550, "pref_name": "TRIMEGESTONE", "inchikey": "JUNDJWOLDSCTFK-MTZCLOFQSA-N", "inchi": "InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1", "smiles": "C[C@H](O)C(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C"}, {"compound_id": 3256208, "pref_name": "DI-TERT-BUTYL PEROXYHEXAHYDROTEREPHTHALATE", "inchikey": "CIKJANOSDPPCAU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O6/c1-15(2,3)21-19-13(17)11-7-9-12(10-8-11)14(18)20-22-16(4,5)6/h11-12H,7-10H2,1-6H3", "smiles": "O=C(OOC(C)(C)C)C1CCC(C(=O)OOC(C)(C)C)CC1"}, {"compound_id": 3448166, "pref_name": "TRANS-ETHYL 5-((DIMETHYLAMINO)METHYL)-1,3-DITHIANE-2-CARBOXYLATE OXALATE", "inchikey": "ORBQGFUYXJZWHL-BHNXPWSHSA-N", "inchi": "InChI=1S/C10H19NO2S2.C2H2O4/c1-4-13-9(12)10-14-6-8(7-15-10)5-11(2)3;3-1(4)2(5)6/h8,10H,4-7H2,1-3H3;(H,3,4)(H,5,6)/t8-,10-;", "smiles": "CCOC(=O)[C@@H]1SC[C@@H](CN(C)C)CS1.OC(=O)C(=O)O"}, {"compound_id": 3229941, "pref_name": "5-AZULENEMETHANOL, DECAHYDRO-.ALPHA.,.ALPHA.,3,8-TETRAMETHYL-, (3S,3AS,5R,8S,8AS)-", "inchikey": "PAFKTNNJJBQVBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-14,16H,5-9H2,1-4H3", "smiles": "CC1CCC(CC2C(C)CCC12)C(C)(C)O"}, {"compound_id": 3255267, "pref_name": "BENZENESULFONIC ACID, C16-24-ALKYL DERIVS.", "inchikey": "ODEJNIONXVQFGU-UHFFFAOYSA-N", "inchi": "InChI=1/C26H46O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-23-26(24-22-25)30(27,28)29/h21-24H,2-20H2,1H3,(H,27,28,29)", "smiles": "CCCCCCCCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3204239, "pref_name": "2-(4-ETHYL-5-OXO-1,2,3,4-TETRAZOL-1-YL)ACETALDEHYDE", "inchikey": "RWVLUTFSOYZBDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N4O2/c1-2-8-5(11)9(3-4-10)7-6-8/h4H,2-3H2,1H3", "smiles": "CCn1c(=O)n(CC=O)nn1"}, {"compound_id": 3193223, "pref_name": "2-CHLORO-6-METHOXY-3-NITROPYRIDINE", "inchikey": "DVRGUTNVDGIKTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O3/c1-12-5-3-2-4(9(10)11)6(7)8-5/h2-3H,1H3", "smiles": "COc1ccc(c(Cl)n1)[N+](=O)[O-]"}, {"compound_id": 3236201, "pref_name": "HYDROXYPIVALIC ACID", "inchikey": "RDFQSFOGKVZWKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-5(2,3-6)4(7)8/h6H,3H2,1-2H3,(H,7,8)", "smiles": "CC(C)(CO)C(=O)O"}, {"compound_id": 3435398, "pref_name": "N-TERT-BUTYL-N'-(2-CHLOROBENZOYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "BJOPUROIOSANHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4O2S/c1-9-12(23-19-17-9)14(22)20(15(2,3)4)18-13(21)10-7-5-6-8-11(10)16/h5-8H,1-4H3,(H,18,21)", "smiles": "Cc1nnsc1C(=O)N(NC(=O)c2ccccc2Cl)C(C)(C)C"}, {"compound_id": 3228143, "pref_name": "3-HYDROXY-4-NITROBENZOIC ACID", "inchikey": "XLDLRRGZWIEEHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)", "smiles": "OC(=O)c1cc(O)c(cc1)[N+](=O)[O-]"}, {"compound_id": 3435503, "pref_name": "N'-TERT-BUTYL-N'-(3-CHLOROBENZOYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "UQKNZWXPYULZTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4O2S/c1-9-12(23-19-17-9)13(21)18-20(15(2,3)4)14(22)10-6-5-7-11(16)8-10/h5-8H,1-4H3,(H,18,21)", "smiles": "Cc1nnsc1C(=O)NN(C(=O)c2cccc(Cl)c2)C(C)(C)C"}, {"compound_id": 3235863, "pref_name": "5-FORMYL-3-METHYLSALICYLIC ACID", "inchikey": "AAOLKUONXGOAGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2-4,11H,1H3,(H,12,13)", "smiles": "Cc1c(O)c(cc(C=O)c1)C(=O)O"}, {"compound_id": 3218044, "pref_name": "CARBAMIC ACID, BUTYL-, 2-PROPYNYL ESTER", "inchikey": "JTDBXHIIVZZXDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO2/c1-3-5-6-9-8(10)11-7-4-2/h2H,3,5-7H2,1H3,(H,9,10)", "smiles": "CCCCNC(=O)OCC#C"}, {"compound_id": 3218413, "pref_name": "PHOSPHONOUS DICHLORIDE, ETHYL-", "inchikey": "JHNJGLVSPIMBLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5Cl2P/c1-2-5(3)4/h2H2,1H3", "smiles": "CCP(Cl)Cl"}, {"compound_id": 3199724, "pref_name": "METHYL 2-BROMOOCTANOATE", "inchikey": "RCMQQTUVWBXJQS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17BrO2/c1-3-4-5-6-7-8(10)9(11)12-2/h8H,3-7H2,1-2H3", "smiles": "O=C(OC)C(Br)CCCCCC"}, {"compound_id": 3256466, "pref_name": "DI-(1,2,2,6,6-PENTAMETHYL-4-PIPERIDYL)-2-BUTYL-2-(3,5-DI-TERT-BUTYL-4-HYDROXYBENZYL)MALONATE", "inchikey": "FLPKSBDJMLUTEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H72N2O5/c1-18-19-20-42(34(46)48-29-24-38(8,9)43(16)39(10,11)25-29,35(47)49-30-26-40(12,13)44(17)41(14,15)27-30)23-28-21-31(36(2,3)4)33(45)32(22-28)37(5,6)7/h21-22,29-30,45H,18-20,23-27H2,1-17H3", "smiles": "CCCCC(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1"}, {"compound_id": 3442911, "pref_name": "FURAN-2-YLMETHYLENE-(1H-[1,2,4]TRIAZOL-3-YL)-AMINE", "inchikey": "VNRKMYIZSYYQSF-XBXARRHUSA-N", "inchi": "InChI=1S/C7H6N4O/c1-2-6(12-3-1)4-8-7-9-5-10-11-7/h1-5H,(H,9,10,11)/b8-4+", "smiles": "o1cccc1\\C=N\\c2nc[nH]n2"}, {"compound_id": 3215130, "pref_name": "1,4-BENZODIOXANE-2-CARBOXYLIC ACID", "inchikey": "HMBHAQMOBKLWRX-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1", "smiles": "[O-]C(=O)[C@@H]1COc2ccccc2O1"}, {"compound_id": 3457139, "pref_name": "3,4-DICHLORO-N-(4-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "QTSUSJQMNNGBDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2F3NO2S/c14-11-6-5-10(7-12(11)15)22(20,21)19-9-3-1-8(2-4-9)13(16,17)18/h1-7,19H", "smiles": "FC(F)(F)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1"}, {"compound_id": 3456092, "pref_name": "(E)-2-(2-(3-(ALLYLOXY)PHENOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "JQUDFLMBGQNFBJ-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H20N2O4/c1-4-12-24-14-8-7-9-15(13-14)25-17-11-6-5-10-16(17)18(21-23-3)19(22)20-2/h4-11,13H,1,12H2,2-3H3,(H,20,22)/b21-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2cccc(OCC=C)c2"}, {"compound_id": 2124404, "pref_name": "KETOCONAZOLE", "inchikey": "XMAYWYJOQHXEEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3", "smiles": "CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1"}, {"compound_id": 3235462, "pref_name": "2-(2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY)ETHYL ACRYLATE", "inchikey": "MMXPBYQIASNXFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32O3/c1-8-19(22)24-14-13-23-18-12-11-16(20(4,5)9-2)15-17(18)21(6,7)10-3/h8,11-12,15H,1,9-10,13-14H2,2-7H3", "smiles": "CCC(C)(C)c1ccc(OCCOC(=O)C=C)c(c1)C(C)(C)CC"}, {"compound_id": 3454169, "pref_name": "N-((6-TERT-BUTYLPYRIDIN-3-YL)METHYL)-4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "QBFQQWLXEHTRGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O/c1-6-12-14(18)15(22(5)21-12)16(23)20-10-11-7-8-13(19-9-11)17(2,3)4/h7-9H,6,10H2,1-5H3,(H,20,23)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(nc2)C(C)(C)C)c1Cl"}, {"compound_id": 3456086, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-(3-PHENOXYPHENOXY)PHENYL)ACETAMIDE", "inchikey": "GJWIXJLNFFBERE-DARPEHSRSA-N", "inchi": "InChI=1S/C22H20N2O4/c1-23-22(25)21(24-26-2)19-13-6-7-14-20(19)28-18-12-8-11-17(15-18)27-16-9-4-3-5-10-16/h3-15H,1-2H3,(H,23,25)/b24-21+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2cccc(Oc3ccccc3)c2"}, {"compound_id": 3193804, "pref_name": "TETRASODIUM 2-[[4-[[4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-5-SULPHONATO-1-NAPHTHYL]AZO]-6-SULPHONATO-1-NAPHTHYL]AZO]BENZENE-1,4-DISULPHONATE", "inchikey": "HNZPAQUVYHXZEJ-UHFFFAOYSA-J", "inchi": "InChI=1/C29H20ClN9O12S4.4Na/c30-27-33-28(31)35-29(34-27)32-22-10-9-20(17-2-1-3-25(26(17)22)55(49,50)51)37-38-21-8-7-19(16-6-4-14(12-18(16)21)52(40,41)42)36-39-23-13-15(53(43,44)45)5-11-24(23)54(46,47)48;;;;/h1-13H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H3,31,32,33,34,35);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=CC=C(N=NC=3C=CC(NC=4N=C(Cl)N=C(N4)N)=C5C3C=CC=C5S(=O)(=O)[O-])C=6C=C(C=CC26)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-]"}, {"compound_id": 3438261, "pref_name": "2-(N-4-NITROBENZUEIL)-1,3,2-OXAZAPHOSPHORINANE-2-OXIDE", "inchikey": "NVXCSASUCGYSBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N3O5P/c14-10(12-19(17)11-6-1-7-18-19)8-2-4-9(5-3-8)13(15)16/h2-5H,1,6-7H2,(H2,11,12,14,17)", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)NP2(=O)NCCCO2"}, {"compound_id": 3248849, "pref_name": "3,4-DIMETHYL-2-METHYLENEVALERALDEHYDE", "inchikey": "QUDBAGFQCACQMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c1-6(2)8(4)7(3)5-9/h5-6,8H,3H2,1-2,4H3", "smiles": "O=CC(=C)C(C)C(C)C"}, {"compound_id": 3451835, "pref_name": "N-(3-BROMOPHENYL)-2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)ACETAMIDE", "inchikey": "SDCLBCDCBJWTEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17BrN4O3S/c1-12-19-18(15-8-3-4-9-16(15)28(26,27)23(19)2)22-24(12)11-17(25)21-14-7-5-6-13(20)10-14/h3-10H,11H2,1-2H3,(H,21,25)", "smiles": "CN1c2c(C)n(CC(=O)Nc3cccc(Br)c3)nc2c4ccccc4S1(=O)=O"}, {"compound_id": 3444292, "pref_name": "4-IODOPHENYLHYDRAZONO-1H-TETRAZOL-5-YL-ACETONITRILE", "inchikey": "DLEVDTXBGKZELR-MDWZMJQESA-N", "inchi": "InChI=1S/C9H6IN7/c10-6-1-3-7(4-2-6)12-13-8(5-11)9-14-16-17-15-9/h1-4,12H,(H,14,15,16,17)/b13-8+", "smiles": "Ic1ccc(N\\N=C(/C#N)\\c2nnn[nH]2)cc1"}, {"compound_id": 3436336, "pref_name": "2-(((1S,4AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)METHYL)-6-(PROPYLAMINO)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "CKMCIYMQUMFGMU-JXVZUCHFSA-N", "inchi": "InChI=1S/C35H42N2O2/c1-6-19-36-29-15-13-27-31-25(29)9-7-10-26(31)32(38)37(33(27)39)21-34(4)17-8-18-35(5)28-14-11-23(22(2)3)20-24(28)12-16-30(34)35/h7,9-11,13-15,20,22,30,36H,6,8,12,16-19,21H2,1-5H3/t30?,34-,35-/m1/s1", "smiles": "CCCNc1ccc2C(=O)N(C[C@@]3(C)CCC[C@@]4(C)C3CCc5cc(ccc45)C(C)C)C(=O)c6cccc1c26"}, {"compound_id": 3255838, "pref_name": "8-FLUOROQUINOLINE", "inchikey": "RNAAXKYOTPSFGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6FN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H", "smiles": "Fc1cccc2cccnc12"}, {"compound_id": 3221458, "pref_name": "BENZENEPROPANENITRILE", "inchikey": "ACRWYXSKEHUQDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2", "smiles": "C1=CC=C(C=C1)CCC#N"}, {"compound_id": 3441996, "pref_name": "(E)-N'-(((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYLENE)ISONICOTINOHYDRAZIDE", "inchikey": "LMBWAPFKQOULGI-ZQUFOJLJSA-N", "inchi": "InChI=1S/C20H19N3O4/c1-20-7-2-3-14(11-22-23-18(24)13-4-8-21-9-5-13)16(20)19(25)27-17(20)15-6-10-26-12-15/h4-6,8-12,17H,2-3,7H2,1H3,(H,23,24)/b22-11+/t17-,20+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)\\C=N\\NC(=O)c4ccncc4"}, {"compound_id": 3196020, "pref_name": "OCTADECANE-1,12-DIOL", "inchikey": "KHLCTMQBMINUNT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H38O2/c1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19/h18-20H,2-17H2,1H3", "smiles": "OCCCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 2127717, "pref_name": "PEGAMOTECAN", "inchikey": "DZNNFZGDBUXWMV-ZUWDIFAMSA-N", "inchi": "InChI=1S/C52H48N6O14/c1-5-51(35-19-39-43-31(17-29-11-7-9-13-37(29)55-43)21-57(39)45(61)33(35)23-69-49(51)65)71-47(63)27(3)53-41(59)25-67-15-16-68-26-42(60)54-28(4)48(64)72-52(6-2)36-20-40-44-32(18-30-12-8-10-14-38(30)56-44)22-58(40)46(62)34(36)24-70-50(52)66/h7-14,17-20,27-28H,5-6,15-16,21-26H2,1-4H3,(H,53,59)(H,54,60)/t27-,28-,51-,52-/m0/s1", "smiles": "CC[C@@]1(OC(=O)[C@H](C)NC(=O)COCCOCC(=O)N[C@@H](C)C(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1"}, {"compound_id": 3262384, "pref_name": "1-BUTYNE", "inchikey": "KDKYADYSIPSCCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3", "smiles": "CCC#C"}, {"compound_id": 3448000, "pref_name": "N-[2-(5-CHLORO-3-THIENYL)ETHYL]-2,2-DICHLORO-1-ISOPROPYLCYCLOPROPANECARBOXAMIDE", "inchikey": "NGVISUPEKJPCPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl3NOS/c1-8(2)12(7-13(12,15)16)11(18)17-4-3-9-5-10(14)19-6-9/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)", "smiles": "CC(C)C1(CC1(Cl)Cl)C(=O)NCCc2csc(Cl)c2"}, {"compound_id": 3213066, "pref_name": "BENZOIC ACID, 2,3-DICHLORO-, METHYL ESTER", "inchikey": "RFVULUSGHFRDHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,1H3", "smiles": "COC(=O)c1c(Cl)c(Cl)ccc1"}, {"compound_id": 3221736, "pref_name": "POTASSIUM O-(2-ETHYLHEXYL) DITHIOCARBONATE", "inchikey": "MBPCIOPMOKXKRD-UHFFFAOYSA-M", "inchi": "InChI=1/C9H18OS2.K/c1-3-5-6-8(4-2)7-10-9(11)12;/h8H,3-7H2,1-2H3,(H,11,12);/q;+1/p-1", "smiles": "[K+].S=C([S-])OCC(CC)CCCC"}, {"compound_id": 3242211, "pref_name": "TRIMETHOXYMETHANE", "inchikey": "PYOKUURKVVELLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O3/c1-5-4(6-2)7-3/h4H,1-3H3", "smiles": "COC(OC)OC"}, {"compound_id": 3442793, "pref_name": "4,5,6-TRIBROMO-2,3-DIHYDRO-2,2-DIMETHYL-7-BENZOFURANOL", "inchikey": "HFUKPEFZPDENLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Br3O2/c1-10(2)3-4-5(11)6(12)7(13)8(14)9(4)15-10/h14H,3H2,1-2H3", "smiles": "CC1(C)Cc2c(Br)c(Br)c(Br)c(O)c2O1"}, {"compound_id": 3207036, "pref_name": "2-[2-(DIETHYLAMINO)ETHOXY]ETHANOL", "inchikey": "VKBVRNHODPFVHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO2/c1-3-9(4-2)5-7-11-8-6-10/h10H,3-8H2,1-2H3", "smiles": "CCN(CC)CCOCCO"}, {"compound_id": 3260076, "pref_name": "1-{2-[2-(4-CHLOROPHENYL)ETHYL]-2-HYDROXY-3,3-DIMETHYLBUTYL}-1H-1,2,4-TRIAZOL-3-OL", "inchikey": "PEKHDQCGVPPILP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,10-20-11-18-14(21)19-20)9-8-12-4-6-13(17)7-5-12/h4-7,11,22H,8-10H2,1-3H3,(H,19,21)", "smiles": "CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC(O)=N1"}, {"compound_id": 3228700, "pref_name": "(E)-2-METHOXY-4-(1-PROPENYL)PHENYL 2-METHYLBUTYRATE", "inchikey": "YRKHQDBXYJCJLO-FNORWQNLSA-N", "inchi": "InChI=1/C15H20O3/c1-5-7-12-8-9-13(14(10-12)17-4)18-15(16)11(3)6-2/h5,7-11H,6H2,1-4H3", "smiles": "O=C(OC1=CC=C(C=CC)C=C1OC)C(C)CC"}, {"compound_id": 3457330, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-2-CYANOBENZENE SULFONAMIDE", "inchikey": "BZRJQKQYPKAOPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23FN4O5S/c24-17-5-7-19(8-6-17)33-14-13-28-21(29)23(26-22(28)30)11-9-18(10-12-23)27-34(31,32)20-4-2-1-3-16(20)15-25/h1-8,18,27H,9-14H2,(H,26,30)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NS(=O)(=O)c4ccccc4C#N)C2=O)cc1"}, {"compound_id": 3211455, "pref_name": "3-(2-(DODECYLOXY)ETHOXY)PROPYLAMINE", "inchikey": "IJTRRVLQJZAJCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-14-19-16-17-20-15-12-13-18/h2-18H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCCN"}, {"compound_id": 3214373, "pref_name": "DISODIUM 4-AMINO-5-HYDROXY-3-[[4'-[(4-HYDROXYPHENYL)AZO][1,1'-BIPHENYL]-4-YL]AZO]-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "DDLNJHAAABRHFY-UHFFFAOYSA-L", "inchi": "InChI=1/C34H25N7O8S2.2Na/c35-31-30-22(19-29(51(47,48)49)33(34(30)43)41-38-23-4-2-1-3-5-23)18-28(50(44,45)46)32(31)40-39-25-12-8-21(9-13-25)20-6-10-24(11-7-20)36-37-26-14-16-27(42)17-15-26;;/h1-19,42-43H,35H2,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(C=C3)C=4C=CC(N=NC5=CC=C(O)C=C5)=CC4)C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]"}, {"compound_id": 3211271, "pref_name": "FENCHONE METABO3", "inchikey": "RBJVDSYEMJHFOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(3,5-6)8(9)12/h6-7,11H,4-5H2,1-3H3", "smiles": "CC1(C)C2CC(C(C)(C2)C1=O)O"}, {"compound_id": 3234796, "pref_name": "SODIUM 4-HYDROXYMERCURIOBENZOATE", "inchikey": "CBELQCYFTSHKPJ-UHFFFAOYSA-L", "inchi": "InChI=1/C7H5O2.Hg.Na.H2O/c8-7(9)6-4-2-1-3-5-6;;;/h2-5H,(H,8,9);;;1H2/q;2*+1;/p-2/rC7H6HgO3.Na/c9-7(10)5-1-3-6(8-11)4-2-5;/h1-4,11H,(H,9,10);/q;+1/p-1", "smiles": "[Na+].O[Hg]c1ccc(cc1)C(=O)[O-]"}, {"compound_id": 3203961, "pref_name": "((1,2-BENZISOTHIAZOL-3-YLOXY)METHYL)(DIETHYL)AMINE", "inchikey": "GZCHAXSDZLOSHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2OS/c1-3-14(4-2)9-15-12-10-7-5-6-8-11(10)16-13-12/h5-8H,3-4,9H2,1-2H3", "smiles": "CCN(CC)COc1nsc2ccccc12"}, {"compound_id": 3247850, "pref_name": "3-(4-ETHYLPHENYL)-2,2-DIMETHYLPROPANENITRILE", "inchikey": "NWMCCMGWYCKNJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14/h5-8H,4,9H2,1-3H3", "smiles": "CCc1ccc(CC(C)(C)C#N)cc1"}, {"compound_id": 3208584, "pref_name": "4-(2-((2-(ACETOXY)ETHYL)AMINO)-2-OXOETHOXY)-1-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "QZZPCOBRIQUCOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO7/c1-10(19)24-7-6-18-15(20)9-25-14-8-13(17(22)23)16(21)12-5-3-2-4-11(12)14/h2-5,8,21H,6-7,9H2,1H3,(H,18,20)(H,22,23)", "smiles": "CC(=O)OCCNC(=O)COc1cc(C(=O)O)c(O)c2ccccc12"}, {"compound_id": 3260150, "pref_name": "1-(3,4-DICHLOROPHENYL)-3-METHOXYUREA", "inchikey": "QDSJDNUSIBDVMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2N2O2/c1-14-12-8(13)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)", "smiles": "CONC(=O)Nc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3258406, "pref_name": "BENZENESULFONO-O-TOLUIDIDE", "inchikey": "BIZZAMCVUWYVCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO2S/c1-11-7-5-6-10-13(11)14-17(15,16)12-8-3-2-4-9-12/h2-10,14H,1H3", "smiles": "Cc1c(NS(=O)(=O)c2ccccc2)cccc1"}, {"compound_id": 3238636, "pref_name": "TEFAZOLINE AND ITS SALTS", "inchikey": "RSTAWBICYZRXME-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h3,5-6H,1-2,4,7-10H2,(H,15,16)", "smiles": "C1CCc2c(C1)cccc2CC3=NCCN3;O[N+](O)=O.C1CCc2c(C1)cccc2CC3=NCCN3"}, {"compound_id": 3212178, "pref_name": "2-NAPHTHOL, 1-(MORPHOLINOMETHYL)-", "inchikey": "VNKDDFRRCCZWOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO2/c17-15-6-5-12-3-1-2-4-13(12)14(15)11-16-7-9-18-10-8-16/h1-6,17H,7-11H2", "smiles": "Oc1ccc2ccccc2c1CN1CCOCC1"}, {"compound_id": 2323791, "pref_name": "SUPINOXIN", "inchikey": "KAKPGJJRYRYSTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29)", "smiles": "COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1"}, {"compound_id": 3256004, "pref_name": "4H-1,3,5-OXADIAZIN-4-IMINE, TETRAHYDRO-3-METHYL-N-NITRO-5-[[2-(PHENYLTHIO)-5-THIAZOLYL]METHYL]-", "inchikey": "DPRKJAQMHKISEQ-SSZFMOIBSA-N", "inchi": "InChI=1S/C14H15N5O3S2/c1-17-9-22-10-18(13(17)16-19(20)21)8-12-7-15-14(24-12)23-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3/b16-13+", "smiles": "CN1COCN(C1=N[N+](=O)[O-])CC2=CN=C(S2)SC3=CC=CC=C3"}, {"compound_id": 3248223, "pref_name": "FOMESAFEN", "inchikey": "BGZZWXTVIYUUEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)", "smiles": "CS(=O)(=O)NC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O"}, {"compound_id": 3204779, "pref_name": "3-PHENOXYBENZYL CHLORIDE", "inchikey": "QUYVTGFWFHQVRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10H2", "smiles": "ClCc1cc(Oc2ccccc2)ccc1"}, {"compound_id": 3205295, "pref_name": "ISOPROPYL 3,3-DIMETHYLBUTYRATE", "inchikey": "JSMHPWIYMAUZPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-7(2)11-8(10)6-9(3,4)5/h7H,6H2,1-5H3", "smiles": "CC(C)OC(=O)CC(C)(C)C"}, {"compound_id": 3196282, "pref_name": "IBROTAMIDE", "inchikey": "YQZUCYWIGWXZQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4H2,1-3H3,(H2,9,10)", "smiles": "CCC(Br)(C(C)C)C(N)=O"}, {"compound_id": 3259443, "pref_name": "STA-13DC", "inchikey": "PMBZAKTZWJTIEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H38O7S/c26-24(27)12-8-3-1-2-6-10-19-14-15-20(11-7-4-5-9-13-25(28)29)23-18-21(33(30,31)32)16-17-22(19)23/h16-20H,1-15H2,(H,26,27)(H,28,29)(H,30,31,32)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCCC(=O)O)CCCCCCC(=O)O"}, {"compound_id": 3216037, "pref_name": "1,2-EPITHIOPROPANE", "inchikey": "MBNVSWHUJDDZRH-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6S/c1-3-2-4-3/h3H,2H2,1H3", "smiles": "S1CC1C"}, {"compound_id": 3202748, "pref_name": "7-METHYL-2-QUINOLONE", "inchikey": "QLVPBCMPYVAWEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c1-7-2-3-8-4-5-10(12)11-9(8)6-7/h2-6H,1H3,(H,11,12)", "smiles": "Cc1cc2c(cc1)ccc(=O)[nH]2"}, {"compound_id": 3215696, "pref_name": "IRON(2+), CHLORO(DIMETHYL 9,9-DIHYDROXY-3-METHYL-2,4-DI-(2-PYRIDYL) -7-(PYRIDIN-2-YLMETHYL)-3,7-DIAZABICYCLO[3.3.1]NONANE-1,5-DICARBOXYLAT)-CHLORIDE", "inchikey": "UVBIVSXHOIBKDM-UHFFFAOYSA-L", "inchi": "InChI=1S/C28H31N5O6.2ClH.Fe/c1-32-22(20-11-5-8-14-30-20)26(24(34)38-2)17-33(16-19-10-4-7-13-29-19)18-27(25(35)39-3,28(26,36)37)23(32)21-12-6-9-15-31-21;;;/h4-15,22-23,36-37H,16-18H2,1-3H3;2*1H;/p-2", "smiles": "[Cl-].COC(=O)C12C[N]34CC5=CC=CC=[N]5[Fe]335([Cl-])[N]6=CC=CC=C6C1[N]3(C)C(C1=CC=CC=[N]51)C(C4)(C(=O)OC)C2(O)O"}, {"compound_id": 3436916, "pref_name": "1-{[2-(PHENYLAMINO)PHENYL]ACETYL}-2-PYRROLIDINONE", "inchikey": "LSGNJRNPJAFVAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O2/c21-17-11-6-12-20(17)18(22)13-14-7-4-5-10-16(14)19-15-8-2-1-3-9-15/h1-5,7-10,19H,6,11-13H2", "smiles": "O=C(Cc1ccccc1Nc2ccccc2)N3CCCC3=O"}, {"compound_id": 3246785, "pref_name": "2-AMINO-5-NITROBENZYL ALCOHOL", "inchikey": "XEALBFKUNCXFTO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8N2O3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-3,10H,4,8H2", "smiles": "O=[N+]([O-])C1=CC=C(N)C(=C1)CO"}, {"compound_id": 3443939, "pref_name": "(S)-3-(QUINUCLIDIN-2-YLMETHOXY)PHENOL", "inchikey": "HSTBEKFBYFHTES-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H19NO2/c16-13-2-1-3-14(9-13)17-10-12-8-11-4-6-15(12)7-5-11/h1-3,9,11-12,16H,4-8,10H2/t12-/m0/s1", "smiles": "Oc1cccc(OC[C@@H]2CC3CCN2CC3)c1"}, {"compound_id": 3256089, "pref_name": "7-METHOXY-3,3-DIMETHYLINDAN-4-OL", "inchikey": "CVXVMAKCTVIFGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-12(2)7-6-8-10(14-3)5-4-9(13)11(8)12/h4-5,13H,6-7H2,1-3H3", "smiles": "COc1c2CCC(C)(C)c2c(O)cc1"}, {"compound_id": 2127562, "pref_name": "NOMEGESTROL ACETATE", "inchikey": "IIVBFTNIGYRNQY-YQLZSBIMSA-N", "inchi": "InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1", "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C"}, {"compound_id": 3460684, "pref_name": "2,6-DIMETHOXY-4-(4-OXOCHROMAN-2-YL)PHENYL PHENYLCARBAMATE", "inchikey": "AFOWILONQHSNER-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21NO6/c1-28-21-12-15(20-14-18(26)17-10-6-7-11-19(17)30-20)13-22(29-2)23(21)31-24(27)25-16-8-4-3-5-9-16/h3-13,20H,14H2,1-2H3,(H,25,27)", "smiles": "COc1cc(cc(OC)c1OC(=O)Nc2ccccc2)C3CC(=O)c4ccccc4O3"}, {"compound_id": 3450964, "pref_name": "AZADIRACHTIN H", "inchikey": "ILMJTWSQVCYIKY-FAYCBZKRSA-N", "inchi": "InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3/b14-7+/t16-,17+,18-,19+,20-,21-,22+,23-,25-,27+,28+,29+,30+,31+,32+,33+/m1/s1", "smiles": "COC(=O)[C@@]12CO[C@H]3[C@@H](O)[C@](C)([C@@H]4[C@H](O)OC[C@]4([C@H](C[C@H]1OC(=O)C)OC(=O)\\C(=C\\C)\\C)[C@H]23)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OC=C[C@]78O"}, {"compound_id": 3212151, "pref_name": "METHYL 2,5-DIMETHYL-3-FUROATE", "inchikey": "MNFOIGQBJZVPCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-5-4-7(6(2)11-5)8(9)10-3/h4H,1-3H3", "smiles": "COC(=O)c1c(C)oc(C)c1"}, {"compound_id": 3226541, "pref_name": "4-METHYL-1,3-DIOXANE", "inchikey": "INCCMBMMWVKEGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3", "smiles": "O1COC(C)CC1"}, {"compound_id": 3451960, "pref_name": "N3,N5-DI(PYRIDIN-3-YL)-4,5-DIHYDRO-1,2,4-THIADIAZOLE-3,5-DIAMINE", "inchikey": "AHBDVQFXJFIYHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N6S/c1-3-9(7-13-5-1)15-11-17-12(19-18-11)16-10-4-2-6-14-8-10/h1-8,12,16H,(H2,15,17,18)", "smiles": "N(C1NC(=NS1)Nc2cccnc2)c3cccnc3"}, {"compound_id": 3261915, "pref_name": "ETHYL 3,3-DIMETHYLBUTYRATE", "inchikey": "JWMNHAMYTBAUPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-5-10-7(9)6-8(2,3)4/h5-6H2,1-4H3", "smiles": "CCOC(=O)CC(C)(C)C"}, {"compound_id": 3259182, "pref_name": "1,4-DIMETHYL-6-METHOXYCARBAZOLE", "inchikey": "JYCYJKQLGQKTRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO/c1-9-4-5-10(2)15-14(9)12-8-11(17-3)6-7-13(12)16-15/h4-8,16H,1-3H3", "smiles": "COc1cc2c([nH]c3c2c(C)ccc3C)cc1"}, {"compound_id": 3246657, "pref_name": "MERCURY, DIBUTYL-", "inchikey": "CCYKQVBIPYDCKS-UHFFFAOYSA-N", "inchi": "InChI=1S/2C4H9.Hg/c2*1-3-4-2;/h2*1,3-4H2,2H3;", "smiles": "CCCC[Hg]CCCC"}, {"compound_id": 3199825, "pref_name": "OXYDIPROPANE-3,1,2-TRIYL TETRALAURATE", "inchikey": "OASMYGNUSRKXSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H102O9/c1-5-9-13-17-21-25-29-33-37-41-51(55)60-47-49(62-53(57)43-39-35-31-27-23-19-15-11-7-3)45-59-46-50(63-54(58)44-40-36-32-28-24-20-16-12-8-4)48-61-52(56)42-38-34-30-26-22-18-14-10-6-2/h49-50H,5-48H2,1-4H3", "smiles": "CCCCCCCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC"}, {"compound_id": 3453586, "pref_name": "4-BROMO-N-(4-TERT-BUTYLBENZYL)-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "XPJBOIPYRCQQLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22BrN3O/c1-11-14(18)15(21(5)20-11)16(22)19-10-12-6-8-13(9-7-12)17(2,3)4/h6-9H,10H2,1-5H3,(H,19,22)", "smiles": "Cc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Br"}, {"compound_id": 3258678, "pref_name": "8-HYDROXYREBAMIPIDE", "inchikey": "FVCVWZVCENZXPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN2O5/c20-12-6-4-10(5-7-12)18(25)21-14(19(26)27)8-11-9-16(24)22-17-13(11)2-1-3-15(17)23/h1-7,9,14,23H,8H2,(H,21,25)(H,22,24)(H,26,27)", "smiles": "c1cc2c(CC(C(=O)O)NC(=O)c3ccc(cc3)Cl)cc(nc2c(c1)O)O"}, {"compound_id": 3429624, "pref_name": "(2R,3R,4S,5R)-2-(6-(2,4-DIMETHOXYBENZYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "YKDDUEGSPYGUDM-NVQRDWNXSA-N", "inchi": "InChI=1S/C19H23N5O6/c1-28-11-4-3-10(12(5-11)29-2)6-20-17-14-18(22-8-21-17)24(9-23-14)19-16(27)15(26)13(7-25)30-19/h3-5,8-9,13,15-16,19,25-27H,6-7H2,1-2H3,(H,20,21,22)/t13-,15-,16-,19-/m1/s1", "smiles": "COc1ccc(CNc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c(OC)c1"}, {"compound_id": 3219789, "pref_name": "CALCIUM BIS(HYDROGEN D-THREO-HEXO-2,5-DIULOSONATE)", "inchikey": "RKFLKNFLAJISPF-UHFFFAOYSA-L", "inchi": "InChI=1/2C6H8O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*3-4,7,9-10H,1H2,(H,12,13);/q;;+2/p-2", "smiles": "OCC(=O)C(O)C(O)C(=O)C(=O)O[Ca]OC(=O)C(=O)C(O)C(O)C(=O)CO"}, {"compound_id": 3249138, "pref_name": "FENYRIPOL", "inchikey": "OHHIAWWXDMYFGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O/c16-11(10-5-2-1-3-6-10)9-15-12-13-7-4-8-14-12/h1-8,11,16H,9H2,(H,13,14,15)", "smiles": "OC(CNc1ncccn1)c2ccccc2"}, {"compound_id": 3214419, "pref_name": "DISODIUM 6-[(4-AMINOPHENYL)AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "HAZCNZLBUITABT-UHFFFAOYSA-L", "inchi": "InChI=1/C16H13N3O6S2.2Na/c17-11-1-3-12(4-2-11)18-19-13-5-6-15-10(7-13)8-14(26(20,21)22)9-16(15)27(23,24)25;;/h1-9H,17H2,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=C(N=NC3=CC=C(N)C=C3)C=CC2=C(C1)S(=O)(=O)[O-]"}, {"compound_id": 3452327, "pref_name": "2-(3-(4-CHLOROPHENYL)-2-((4-HYDROXY-3-METHOXYBENZYLIDENE)HYDRAZONO)-2,3-DIHYDROTHIAZOL-4-YL)BENZENE-1,4-DIOL", "inchikey": "TYSZNKBHZARFSB-KZHFWBEPSA-N", "inchi": "InChI=1S/C23H18ClN3O4S/c1-31-22-10-14(2-8-21(22)30)12-25-26-23-27(16-5-3-15(24)4-6-16)19(13-32-23)18-11-17(28)7-9-20(18)29/h2-13,28-30H,1H3/b25-12+,26-23-", "smiles": "COc1cc(\\C=N\\N=C\\2/SC=C(N2c3ccc(Cl)cc3)c4cc(O)ccc4O)ccc1O"}, {"compound_id": 3448545, "pref_name": "1-DODECYL-3,4-DIMETHYL-1H-PYRROLE-2,5-DIONE", "inchikey": "KJWXQRQQRBWLDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(20)15(2)16(3)18(19)21/h4-14H2,1-3H3", "smiles": "CCCCCCCCCCCCN1C(=O)C(=C(C)C1=O)C"}, {"compound_id": 3444982, "pref_name": "2-(2-(3-(5-METHYLFURAN-2-YL)-3-OXOPROP-1-ENYL)PHENOXY)ACETIC ACID", "inchikey": "PXLOBZFGJFEQDY-BQYQJAHWSA-N", "inchi": "InChI=1S/C16H14O5/c1-11-6-9-15(21-11)13(17)8-7-12-4-2-3-5-14(12)20-10-16(18)19/h2-9H,10H2,1H3,(H,18,19)/b8-7+", "smiles": "Cc1oc(cc1)C(=O)\\C=C\\c2ccccc2OCC(=O)O"}, {"compound_id": 3236232, "pref_name": "ETHYL 2,4-DIOXOHEXANOATE", "inchikey": "JGFBKJBAYISHAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3", "smiles": "CCOC(=O)C(=O)CC(=O)CC"}, {"compound_id": 3438062, "pref_name": "((1R,3R)-1-ISOPROPYL-3-((3S,4S)-3-METHOXYTETRAHYDRO-2H-PYRAN-4-YLAMINO)CYCLOPENTYL)(3-(TRIFLUOROMETHYL)-7,8-DIHYDRO-1,6-NAPHTHYRIDIN-6(5H)-YL)METHANONE", "inchikey": "MTMDXAIUENDNDL-ZVXPMLRVSA-N", "inchi": "InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23-/m1/s1", "smiles": "CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@@](C2)(C(C)C)C(=O)N3CCc4ncc(cc4C3)C(F)(F)F"}, {"compound_id": 3433961, "pref_name": "1-(3-CHLOROPHENYL-3-METHYL-5-(4-FLUOROPHENYLTHIO)-4-PYRAZOLALDOXIME-(2-CHLORO-PYRIDINE-5-YLMETHYL)ETHER", "inchikey": "XIRGGSSEGCVKPG-XODNFHPESA-N", "inchi": "InChI=1S/C23H17Cl2FN4OS/c1-15-21(13-28-31-14-16-5-10-22(25)27-12-16)23(32-20-8-6-18(26)7-9-20)30(29-15)19-4-2-3-17(24)11-19/h2-13H,14H2,1H3/b28-13+", "smiles": "Cc1nn(c(Sc2ccc(F)cc2)c1\\C=N\\OCc3ccc(Cl)nc3)c4cccc(Cl)c4"}, {"compound_id": 3205714, "pref_name": "TRISODIUM 8-HYDROXY-7-[[4'-[[1-HYDROXY-6-(PHENYLAMINO)-3-SULPHONATO-2-NAPHTHYL]AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]NAPHTHALENE-1,6-DISULPHONATE", "inchikey": "IPLMDVUXIBTTFD-UHFFFAOYSA-K", "inchi": "InChI=1/C40H31N5O13S3.3Na/c1-57-31-18-22(11-15-29(31)42-44-37-35(61(54,55)56)21-25-17-27(13-14-28(25)39(37)46)41-26-8-4-3-5-9-26)23-12-16-30(32(19-23)58-2)43-45-38-34(60(51,52)53)20-24-7-6-10-33(59(48,49)50)36(24)40(38)47;;;/h3-21,41,46-47H,1-2H3,(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C2C=C(C(N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C(O)=C6C=CC(=CC6=CC5S(=O)(=O)[O-])NC=7C=CC=CC7)C(OC)=C4)=C(O)C21)S(=O)(=O)[O-]"}, {"compound_id": 3426684, "pref_name": "ETHYL ACETATE", "inchikey": "XEKOWRVHYACXOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3", "smiles": "CCOC(=O)C"}, {"compound_id": 3244903, "pref_name": "SULFAMETHYLTHIAZOLE", "inchikey": "KJVQYDYPDFFJMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)", "smiles": "Cc1csc(n1)NS(=O)(=O)c2ccc(cc2)N"}, {"compound_id": 3208617, "pref_name": "(2E,4E)-OCTA-2,4-DIENOL", "inchikey": "LMBAOEUOOJDUBP-YTXTXJHMSA-N", "inchi": "InChI=1/C8H14O/c1-2-3-4-5-6-7-8-9/h4-7,9H,2-3,8H2,1H3", "smiles": "OCC=CC=CCCC"}, {"compound_id": 3236777, "pref_name": "HEXANEPEROXOIC ACID, 2-ETHYL-, 1,1-DIMETHYLETHYL ESTER", "inchikey": "WYKYCHHWIJXDAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O3/c1-6-8-9-10(7-2)11(13)14-15-12(3,4)5/h10H,6-9H2,1-5H3", "smiles": "CCCCC(CC)C(=O)OOC(C)(C)C"}, {"compound_id": 3434896, "pref_name": "N-(2-DECENOYL)HEXAMETHLENEIMINE", "inchikey": "NWWIDMQGFXTAOR-JLHYYAGUSA-N", "inchi": "InChI=1S/C16H29NO/c1-2-3-4-5-6-7-10-13-16(18)17-14-11-8-9-12-15-17/h10,13H,2-9,11-12,14-15H2,1H3/b13-10+", "smiles": "CCCCCCC\\C=C\\C(=O)N1CCCCCC1"}, {"compound_id": 3458529, "pref_name": "9-PHENYL-6B,7,9,9A-TETRAHYDRO-10-OXA-9-AZAPENTALENO[2,1-A]NAPHTHALEN-8-ONE", "inchikey": "SSSUQGBMKUJVTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO2/c22-18-12-17-16-11-10-13-6-4-5-9-15(13)19(16)23-20(17)21(18)14-7-2-1-3-8-14/h1-11,17,20H,12H2", "smiles": "O=C1CC2C(Oc3c2ccc4ccccc34)N1c5ccccc5"}, {"compound_id": 3448162, "pref_name": "TRANS-2-CYANO-5-((DIMETHYLAMINO)METHYL)-N,N-DIETHYL-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "AGKPTFFYTDRXCH-BJHJDKERSA-N", "inchi": "InChI=1S/C13H23N3OS2/c1-5-16(6-2)12(17)13(10-14)18-8-11(9-19-13)7-15(3)4/h11H,5-9H2,1-4H3/t11-,13+", "smiles": "CCN(CC)C(=O)[C@@]1(SC[C@H](CN(C)C)CS1)C#N"}, {"compound_id": 3432367, "pref_name": "1-(3-(FURAN-2-YL)-4,5-DIHYDRO-5-(2,5-DIMETHOXYPHENYL)-(PYRAZOL-1-YL)ETHANONE ", "inchikey": "ITGQLUYHFYHXPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O4/c1-11(20)19-15(10-14(18-19)17-5-4-8-23-17)13-9-12(21-2)6-7-16(13)22-3/h4-9,15H,10H2,1-3H3", "smiles": "COc1ccc(OC)c(c1)C2CC(=NN2C(=O)C)c3occc3"}, {"compound_id": 3245128, "pref_name": "ZYTRON", "inchikey": "PJFGPJQBWSEWKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14Cl2NO2PS/c1-7(2)13-16(17,14-3)15-10-5-4-8(11)6-9(10)12/h4-7H,1-3H3,(H,13,17)", "smiles": "CO[P](=S)(NC(C)C)Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3228131, "pref_name": "ETHYL 5-METHYL-3-OXOHEXANOATE", "inchikey": "FNVGQABNHXEIBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-4-12-9(11)6-8(10)5-7(2)3/h7H,4-6H2,1-3H3", "smiles": "CCOC(=O)CC(=O)CC(C)C"}, {"compound_id": 3196208, "pref_name": "MUCOCHLORIC ACID", "inchikey": "LUMLZKVIXLWTCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Cl2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)", "smiles": "OC(=O)C(Cl)=C(Cl)C=O"}, {"compound_id": 3445871, "pref_name": "7-(4-METHOXYPHENYLAMINO)-2-PHENYLQUINOLINE-4-CARBOXYLIC ACID", "inchikey": "GRQSIRBBCIFQDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O3/c1-28-18-10-7-16(8-11-18)24-17-9-12-19-20(23(26)27)14-21(25-22(19)13-17)15-5-3-2-4-6-15/h2-14,24H,1H3,(H,26,27)", "smiles": "COc1ccc(Nc2ccc3c(cc(nc3c2)c4ccccc4)C(=O)O)cc1"}, {"compound_id": 3248227, "pref_name": "METHYL 2-CHLOROMETHYLBENZOATE", "inchikey": "AAHZCIWUDPKSJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,6H2,1H3", "smiles": "COC(=O)c1ccccc1CCl"}, {"compound_id": 3248818, "pref_name": "1,2,3,6,9-PENTACHLORODIBENZOFURAN", "inchikey": "IPSFQAKXDJVQOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-2-5(14)12-8(4)9-7(18-12)3-6(15)10(16)11(9)17/h1-3H", "smiles": "ClC1=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C=C1"}, {"compound_id": 3441264, "pref_name": "2-(5-(ALLYLOXY)-4-CHLORO-2-FLUOROPHENYL)-3-HYDROXY-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "SVIBAYBSDBMSFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFNO3/c1-2-7-23-15-9-14(13(19)8-12(15)18)20-16(21)10-5-3-4-6-11(10)17(20)22/h2,8-9,16,21H,1,3-7H2", "smiles": "OC1N(C(=O)C2=C1CCCC2)c3cc(OCC=C)c(Cl)cc3F"}, {"compound_id": 2131836, "pref_name": "PYRONARIDINE TETRAPHOSPHATE", "inchikey": "YKUQEKXHQFYULM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32ClN5O2.4H3O4P/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35;4*1-5(2,3)4/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32);4*(H3,1,2,3,4)", "smiles": "COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O"}, {"compound_id": 3202087, "pref_name": "(2-BUTOXYETHOXY)METHANOL", "inchikey": "CUZYKBDJOKMPFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O3/c1-2-3-4-9-5-6-10-7-8/h8H,2-7H2,1H3", "smiles": "CCCCOCCOCO"}, {"compound_id": 3224278, "pref_name": "2,5,8,11,14,17-HEXAOXAOCTADECANE", "inchikey": "DMDPGPKXQDIQQG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3", "smiles": "O(C)CCOCCOCCOCCOCCOC"}, {"compound_id": 3445104, "pref_name": "2-(4-NITROPHENOXY)ETHYL 4-CHLORO-3-NITROBENZOATE", "inchikey": "QVBLXDHVNXIMJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O7/c16-13-6-1-10(9-14(13)18(22)23)15(19)25-8-7-24-12-4-2-11(3-5-12)17(20)21/h1-6,9H,7-8H2", "smiles": "[O-][N+](=O)c1ccc(OCCOC(=O)c2ccc(Cl)c(c2)[N+](=O)[O-])cc1"}, {"compound_id": 3193928, "pref_name": "FENPICIONIL", "inchikey": "FKLFBQCQQYDUAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H", "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=CNC=C2C#N"}, {"compound_id": 3257712, "pref_name": "2-(PERFLUORO-11-METHYLDODECYL)ETHYL PROPENOATE", "inchikey": "YVLOLDWQUHHGGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H7F27O2/c1-2-5(46)47-4-3-6(19,20)8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)15(36,37)13(32,33)11(28,29)9(24,25)7(21,17(40,41)42)18(43,44)45/h2H,1,3-4H2", "smiles": "C(OC(C=C)=O)CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3211381, "pref_name": "3-PHENOXYBENZOIC ACID", "inchikey": "NXTDJHZGHOFSQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)", "smiles": "c1(cc(ccc1)C(O)=O)Oc1ccccc1"}, {"compound_id": 3228369, "pref_name": "TRIS(2-HYDROXYETHYL) ISOCYANURATE", "inchikey": "BPXVHIRIPLPOPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3O6/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17/h13-15H,1-6H2", "smiles": "OCCn1c(=O)n(CCO)c(=O)n(CCO)c1=O"}, {"compound_id": 3225978, "pref_name": "3,3'-DIMETHYL(1,1'-BINAPHTHALENE)-4,4'-DIAMINE", "inchikey": "FTEGMIZQLGXBNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2/c1-13-11-19(15-7-3-5-9-17(15)21(13)23)20-12-14(2)22(24)18-10-6-4-8-16(18)20/h3-12H,23-24H2,1-2H3", "smiles": "Cc1cc(c2ccccc2c1N)c1c2ccccc2c(N)c(C)c1"}, {"compound_id": 3247585, "pref_name": "2-BROMONONANE", "inchikey": "JQEFZTLHNWFZDD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19Br/c1-3-4-5-6-7-8-9(2)10/h9H,3-8H2,1-2H3", "smiles": "BrC(C)CCCCCCC"}, {"compound_id": 3247152, "pref_name": "(((2-CHLOROETHYL)SULPHONYL)METHYL)BENZENE", "inchikey": "CKNUUVURUUCDGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClO2S/c10-6-7-13(11,12)8-9-4-2-1-3-5-9/h1-5H,6-8H2", "smiles": "ClCCS(=O)(=O)Cc1ccccc1"}, {"compound_id": 3206692, "pref_name": "1H-INDEN-1-ONE, 2,3-DIHYDRO-2-(1-METHYLETHYL)-", "inchikey": "WBCAKNRIXCUKPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c1-8(2)11-7-9-5-3-4-6-10(9)12(11)13/h3-6,8,11H,7H2,1-2H3", "smiles": "CC(C)C1Cc2ccccc2C1=O"}, {"compound_id": 3231780, "pref_name": "METHYL 5',6-BIS(ACRYLOYLOXY)-4',5-DIHYDROXY-2',3-DIMETHYL[1,1'-BICYCLOHEXYL]-2-CARBOXYLATE", "inchikey": "GAMZTBFTHPAOHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H32O8/c1-6-17(25)29-16-10-13(11(3)8-14(16)23)20-19(22(27)28-5)12(4)9-15(24)21(20)30-18(26)7-2/h6-7,11-16,19-21,23-24H,1-2,8-10H2,3-5H3", "smiles": "O=C(OC1CC(C(C)CC1O)C2C(OC(=O)C=C)C(O)CC(C)C2C(=O)OC)C=C"}, {"compound_id": 3227004, "pref_name": "DROPEMPINE", "inchikey": "IBMCQJYLPXUOKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-7H,8H2,1-5H3", "smiles": "CN1C(C)(C)CC=CC1(C)C"}, {"compound_id": 3445142, "pref_name": "1-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)-3-O-TOLYLUREA", "inchikey": "GODMZPQWXHMKKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O2/c1-11-7-3-5-9-14(11)19-17(23)20-21-12(2)18-15-10-6-4-8-13(15)16(21)22/h3-10H,1-2H3,(H2,19,20,23)", "smiles": "CC1=Nc2ccccc2C(=O)N1NC(=O)Nc3ccccc3C"}, {"compound_id": 3441254, "pref_name": "N-(3-((2-CHLOROTHIAZOL-5-YL)METHYL)THIAZOL-2(3H)-YLIDENE)NITRAMIDE", "inchikey": "DJFGGLUIVXNHCL-YFHOEESVSA-N", "inchi": "InChI=1S/C7H5ClN4O2S2/c8-6-9-3-5(16-6)4-11-1-2-15-7(11)10-12(13)14/h1-3H,4H2/b10-7-", "smiles": "[O-][N+](=O)\\N=C\\1/SC=CN1Cc2cnc(Cl)s2"}, {"compound_id": 3236463, "pref_name": "2-CHLOROOXIRANE", "inchikey": "WBNCHVFLFSFIGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3ClO/c3-2-1-4-2/h2H,1H2", "smiles": "C1C(Cl)O1"}, {"compound_id": 3217503, "pref_name": "5-BROMONICOTINAMIDE", "inchikey": "YOQRXZIMSKLRCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)", "smiles": "NC(=O)c1cncc(Br)c1"}, {"compound_id": 3436129, "pref_name": "1-[(4-CHLORO-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "BCMQIFBINCCAET-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O.ClH/c14-11-4-6-12(7-5-11)15-13(17)10-16-8-2-1-3-9-16;/h1-9H,10H2;1H", "smiles": "[Cl-].Clc1ccc(NC(=O)C[n+]2ccccc2)cc1"}, {"compound_id": 3224822, "pref_name": "C16 ALCOHOL, PREDOMINATELY LINEAR 30 EO", "inchikey": "ZYWQBMQIUKYAAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C76H154O31/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-78-19-21-80-23-25-82-27-29-84-31-33-86-35-37-88-39-41-90-43-45-92-47-49-94-51-53-96-55-57-98-59-61-100-63-65-102-67-69-104-71-73-106-75-76-107-74-72-105-70-68-103-66-64-101-62-60-99-58-56-97-54-52-95-50-48-93-46-44-91-42-40-89-38-36-87-34-32-85-30-28-83-26-24-81-22-20-79-18-16-77/h77H,2-76H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3435606, "pref_name": "(E)-METHYL 2-(2-((3-(4-ETHOXYPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "KTDXNRSXLCMBGA-XTCLZLMSSA-N", "inchi": "InChI=1S/C24H27N3O5/c1-6-31-19-13-11-17(12-14-19)21-16(2)23(27(3)25-21)32-15-18-9-7-8-10-20(18)22(26-30-5)24(28)29-4/h7-14H,6,15H2,1-5H3/b26-22+", "smiles": "CCOc1ccc(cc1)c2nn(C)c(OCc3ccccc3\\C(=N/OC)\\C(=O)OC)c2C"}, {"compound_id": 3260880, "pref_name": "DIISOPROPYLPHOSPHATE", "inchikey": "WZPMZMCZAGFKOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)", "smiles": "CC(C)OP(=O)(O)OC(C)C"}, {"compound_id": 3241640, "pref_name": "3,4-DIMETHOXYBENZYLAMINE", "inchikey": "DIVNUTGTTIRPQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3", "smiles": "COc1c(OC)cc(CN)cc1"}, {"compound_id": 3237738, "pref_name": "AGMATINE", "inchikey": "QYPPJABKJHAVHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)", "smiles": "C(CCNC(=N)N)CN"}, {"compound_id": 2123396, "pref_name": "CHENODIOL", "inchikey": "RUDATBOHQWOJDD-BSWAIDMHSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3219473, "pref_name": "2-HEPTENAL, (E)-", "inchikey": "NDFKTBCGKNOHPJ-AATRIKPKSA-N", "smiles": "CCCC/C=C/C=O"}, {"compound_id": 3444477, "pref_name": "4-(3-OXO-3-(5-(N-(2-(TRIFLUOROMETHYL)PHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "RNMDJUXUHYYUJQ-JQIJEIRASA-N", "inchi": "InChI=1S/C30H23F3N2O7S/c1-18(36)41-26-15-13-20(17-27(26)42-19(2)37)14-16-29(38)34-24-11-5-8-22-21(24)7-6-12-28(22)43(39,40)35-25-10-4-3-9-23(25)30(31,32)33/h3-17,35H,1-2H3,(H,34,38)/b16-14+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4ccccc4C(F)(F)F)cc1OC(=O)C"}, {"compound_id": 3433988, "pref_name": "N'-TERT-BUTYL-N-(BUTYLDISULFANYL)-N'-(3,5-DIMETHYLBENZOYL)-2,7-DIMETHYL-2,3-DIHYDROBENZOFURAN-6-CARBOHYDRAZIDE", "inchikey": "LMQLUCPCICWIKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H38N2O3S2/c1-9-10-13-34-35-30(27(32)24-12-11-22-17-20(4)33-25(22)21(24)5)29(28(6,7)8)26(31)23-15-18(2)14-19(3)16-23/h11-12,14-16,20H,9-10,13,17H2,1-8H3", "smiles": "CCCCSSN(N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)c2ccc3CC(C)Oc3c2C"}, {"compound_id": 3453334, "pref_name": "4-BROMO-N-(4-TERT-BUTYLBENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "PTOMXJFIXYKRDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24BrN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Br"}, {"compound_id": 3259618, "pref_name": "2-METHYL-2-PHENETHYL-1,3-DIOXOLANE", "inchikey": "OJOLQQYGVSXYOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-12(13-9-10-14-12)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3", "smiles": "CC1(CCc2ccccc2)OCCO1"}, {"compound_id": 3237467, "pref_name": "CYCLODODECANOL", "inchikey": "SFVWPXMPRCIVOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12-13H,1-11H2", "smiles": "OC1CCCCCCCCCCC1"}, {"compound_id": 3450554, "pref_name": "DIMETHYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)SUCCINATE", "inchikey": "NPYIXVUXYGQTNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N4O7S/c1-5-16(6-2)13(20)17-8-14-12(15-17)25(21,22)9(11(19)24-4)7-10(18)23-3/h8-9H,5-7H2,1-4H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(CC(=O)OC)C(=O)OC"}, {"compound_id": 3199103, "pref_name": "2,4-D 2-EHE", "inchikey": "QZSFJRIWRPJUOH-UHFFFAOYNA-N", "inchi": "InChI=1S/C16H22Cl2O3/c1-3-5-6-12(4-2)10-21-16(19)11-20-15-8-7-13(17)9-14(15)18/h7-9,12H,3-6,10-11H2,1-2H3/t12-/m1/s1", "smiles": "CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3210859, "pref_name": "METHYL 2-CHLORONICOTINATE", "inchikey": "MYGAJZBZLONIBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3", "smiles": "COC(=O)c1c(Cl)nccc1"}, {"compound_id": 3460132, "pref_name": "N'-HYDROXY-N',N'-DIMETHYL-2-OXO-2H-CHROMENE-4-CARBOXIMIDHYDRAZIDE", "inchikey": "ZZHHMAIIDLCJID-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O3/c1-15(2)13-12(14-17)9-7-11(16)18-10-6-4-3-5-8(9)10/h3-7,17H,1-2H3,(H,13,14)", "smiles": "CN(C)N\\C(=N\\O)\\C1=CC(=O)Oc2ccccc12"}, {"compound_id": 3433399, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL BENZOATE", "inchikey": "LTOGZHQVOJGEKJ-QNFBCFCQSA-N", "inchi": "InChI=1S/C41H54O9/c1-7-24(2)36-27(5)18-19-40(50-36)22-32-21-31(49-40)17-16-26(4)35(48-38(43)29-13-9-8-10-14-29)25(3)12-11-15-30-23-46-37-34(42)28(6)20-33(39(44)47-32)41(30,37)45/h8-16,20,24-25,27,31-37,42,45H,7,17-19,21-23H2,1-6H3/b12-11+,26-16+,30-15+/t24?,25-,27-,31+,32-,33-,34+,35-,36+,37+,40+,41+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)c4ccccc4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3205389, "pref_name": "2,6-DIMETHYLOCT-7-ENE-2,6-DIOL", "inchikey": "SRPFYGUVQUDURC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3", "smiles": "OC(C=C)(C)CCCC(O)(C)C"}, {"compound_id": 3256498, "pref_name": "1-[2-(2-METHOXYETHOXY)ETHOXY]PROPAN-2-OL", "inchikey": "MCBRLKGIOZXDOU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O4/c1-8(9)7-12-6-5-11-4-3-10-2/h8-9H,3-7H2,1-2H3", "smiles": "OC(C)COCCOCCOC"}, {"compound_id": 3432321, "pref_name": "4-(4-BROMOPHENYL)-5-(3-CHLOROPHENYL)-2-(PYRROLIDIN-1-YLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE ", "inchikey": "CLEBRFPBJMMMLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18BrClN4S/c20-15-6-8-17(9-7-15)25-18(14-4-3-5-16(21)12-14)22-24(19(25)26)13-23-10-1-2-11-23/h3-9,12H,1-2,10-11,13H2", "smiles": "Clc1cccc(c1)C2=NN(CN3CCCC3)C(=S)N2c4ccc(Br)cc4"}, {"compound_id": 3243796, "pref_name": "1H-IMIDAZO[4,5-B]PYRIDINE", "inchikey": "GAMYYCRTACQSBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)", "smiles": "[nH]1cnc2c1cccn2"}, {"compound_id": 3205236, "pref_name": "3-CHLOROHEPTANE", "inchikey": "DMKNOEJJJSHSML-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15Cl/c1-3-5-6-7(8)4-2/h7H,3-6H2,1-2H3", "smiles": "ClC(CC)CCCC"}, {"compound_id": 3199358, "pref_name": "FARNESYL ACETATE", "inchikey": "ZGIGZINMAOQWLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCOC(C)=O"}, {"compound_id": 3200723, "pref_name": "ANDROSTA-1,4,6-TRIENE-3,17-DIONE", "inchikey": "DKVSUQWCZQBWCP-QAGGRKNESA-N", "inchi": "InChI=1S/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O"}, {"compound_id": 3456210, "pref_name": "4-NITRO-3-(TRIFLUOROMETHYL)PHENYL DIMETHYLCARBAMATE", "inchikey": "ADSXNLYGUMKUTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9F3N2O4/c1-14(2)9(16)19-6-3-4-8(15(17)18)7(5-6)10(11,12)13/h3-5H,1-2H3", "smiles": "CN(C)C(=O)Oc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 2320169, "pref_name": "SOLRIAMFETOL HYDROCHLORIDE", "inchikey": "KAOVAAHCFNYXNJ-SBSPUUFOSA-N", "inchi": "InChI=1S/C10H14N2O2.ClH/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H2,12,13);1H/t9-;/m1./s1", "smiles": "Cl.NC(=O)OC[C@H](N)Cc1ccccc1"}, {"compound_id": 3458905, "pref_name": "7-(2-CHLORO-6-METHYLQUINOLIN-4-YLOXY)-4-METHYL-2H-CHROMEN-2-ONE", "inchikey": "JUECDBBZANHRHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClNO3/c1-11-3-6-16-15(7-11)18(10-19(21)22-16)24-13-4-5-14-12(2)8-20(23)25-17(14)9-13/h3-10H,1-2H3", "smiles": "CC1=CC(=O)Oc2cc(Oc3cc(Cl)nc4ccc(C)cc34)ccc12"}, {"compound_id": 3458933, "pref_name": "RAC-2-(E)-BENZYLIDENE-6-(N-METHYL-N-(P-TOLYL)AMINOMETHYL)-1-(3-METHOXY)PHENYLCYCLOHEXANOL", "inchikey": "SRLYZKLNPLIOEM-LYBHJNIJSA-N", "inchi": "InChI=1S/C29H33NO2/c1-22-15-17-27(18-16-22)30(2)21-26-13-7-11-24(19-23-9-5-4-6-10-23)29(26,31)25-12-8-14-28(20-25)32-3/h4-6,8-10,12,14-20,26,31H,7,11,13,21H2,1-3H3/b24-19+", "smiles": "COc1cccc(c1)C2(O)C(CN(C)c3ccc(C)cc3)CCC/C/2=C\\c4ccccc4"}, {"compound_id": 3454649, "pref_name": "N2,N4-DIETHYL-6-PHENYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "JORVMOGILHGALE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N5/c1-3-14-12-16-11(10-8-6-5-7-9-10)17-13(18-12)15-4-2/h5-9H,3-4H2,1-2H3,(H2,14,15,16,17,18)", "smiles": "CCNc1nc(NCC)nc(n1)c2ccccc2"}, {"compound_id": 3451720, "pref_name": "2-(2-CHLORO-QUINOLINE-3-YL)-3-P-TOLYL-THIAZOLIDIN-4-ONE", "inchikey": "MTYCQXWZZWIBGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN2OS/c1-12-6-8-14(9-7-12)22-17(23)11-24-19(22)15-10-13-4-2-3-5-16(13)21-18(15)20/h2-10,19H,11H2,1H3", "smiles": "Cc1ccc(cc1)N2C(SCC2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3247194, "pref_name": "2-AMINO-1,5-DIHYDRO-1-TETRADECYL-4H-IMIDAZOL-4-ONE", "inchikey": "XAUQFULFIOXQEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16(21)19-17(20)18/h2-15H2,1H3,(H2,18,19,21)", "smiles": "CCCCCCCCCCCCCCN1CC(=O)N=C1N"}, {"compound_id": 3203483, "pref_name": "2-PENTYLOXY-5-PROP-1-ENYLANISOLE", "inchikey": "IKJFIKIKJWLIQS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O2/c1-4-6-7-11-17-14-10-9-13(8-5-2)12-15(14)16-3/h5,8-10,12H,4,6-7,11H2,1-3H3", "smiles": "COc1cc(ccc1OCCCCC)C=CC"}, {"compound_id": 3206176, "pref_name": "5-BROMO-2-METHOXYBENZALDEHYDE", "inchikey": "IJIBRSFAXRFPPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-5H,1H3", "smiles": "COc1ccc(Br)cc1C=O"}, {"compound_id": 3445811, "pref_name": "N-CHLOROACETYL-3-ETHYL-2,6-BIS(P-CHLOROPHENYL)PIPERIDIN-4-ONE", "inchikey": "NBOZASNOGSEHMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Cl3NO2/c1-2-17-19(26)11-18(13-3-7-15(23)8-4-13)25(20(27)12-22)21(17)14-5-9-16(24)10-6-14/h3-10,17-18,21H,2,11-12H2,1H3", "smiles": "CCC1C(N(C(CC1=O)c2ccc(Cl)cc2)C(=O)CCl)c3ccc(Cl)cc3"}, {"compound_id": 3228256, "pref_name": "D-GLAUCINE", "inchikey": "RUZIUYOSRDWYQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3", "smiles": "CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC"}, {"compound_id": 3446486, "pref_name": "2-(3,5-DIFLUORO-2-METHYLBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "CMKGHBBSEPWJQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F2N2O2/c1-11-14(12-6-3-2-4-7-12)10-15(20)17(16(11)21)23-18-13(19(24)25)8-5-9-22-18/h2-10H,1H3,(H,22,23)(H,24,25)", "smiles": "Cc1c(F)c(Nc2ncccc2C(=O)O)c(F)cc1c3ccccc3"}, {"compound_id": 3122874, "pref_name": "ROSE BENGAL FREE ACID", "inchikey": "VDNLFJGJEQUWRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)", "smiles": "O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12"}, {"compound_id": 3229069, "pref_name": "2-HEXYLDECYL 12-[(1-OXOOCTADECYL)OXY]OCTADECANOATE", "inchikey": "YGERJSGCMKZWEK-UHFFFAOYSA-N", "inchi": "InChI=1/C52H102O4/c1-5-9-13-17-19-20-21-22-23-24-25-26-31-35-41-47-52(54)56-50(44-38-16-12-8-4)45-39-33-29-27-28-30-34-40-46-51(53)55-48-49(42-36-15-11-7-3)43-37-32-18-14-10-6-2/h49-50H,5-48H2,1-4H3", "smiles": "O=C(OCC(CCCCCC)CCCCCCCC)CCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCC)CCCCCC"}, {"compound_id": 3200697, "pref_name": "N,N'-1,4-PHENYLENEBIS(2-((2-METHOXY-4-NITROPHENYL)AZO)-3-OXOBUTYRAMIDE)", "inchikey": "TYVKUQLFZIXHMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N8O10/c1-15(37)25(33-31-21-11-9-19(35(41)42)13-23(21)45-3)27(39)29-17-5-7-18(8-6-17)30-28(40)26(16(2)38)34-32-22-12-10-20(36(43)44)14-24(22)46-4/h5-14,25-26H,1-4H3,(H,29,39)(H,30,40)", "smiles": "COc1cc(ccc1N=NC(C(C)=O)C(=O)Nc1ccc(NC(=O)C(N=Nc2ccc(cc2OC)[N+]([O-])=O)C(C)=O)cc1)[N+]([O-])=O"}, {"compound_id": 2133366, "pref_name": "ADEFOVIR", "inchikey": "SUPKOOSCJHTBAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)", "smiles": "Nc1ncnc2c1ncn2CCOCP(=O)(O)O"}, {"compound_id": 3427658, "pref_name": "SID26749738 ", "inchikey": "WMBWREPUVVBILR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2", "smiles": "Oc1cc(O)c2CC(OC(=O)c3cc(O)c(O)c(O)c3)C(Oc2c1)c4cc(O)c(O)c(O)c4"}, {"compound_id": 3261512, "pref_name": "3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID", "inchikey": "BPLBGHOLXOTWMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)", "smiles": "CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(O)=O"}, {"compound_id": 3428945, "pref_name": "2,5-DI(AZIRIDIN-1-YL)-3-BROMO-6-ETHYLCYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "QLCVCPLHSTWZAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13BrN2O2/c1-2-7-9(14-3-4-14)12(17)8(13)10(11(7)16)15-5-6-15/h2-6H2,1H3", "smiles": "CCC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)Br"}, {"compound_id": 3453309, "pref_name": "2-CYANO-5-(DIMETHYLAMINO)-N-HEXYL-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "DMLBFKPKALWHAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25N3OS2/c1-4-5-6-7-8-16-13(18)14(11-15)19-9-12(10-20-14)17(2)3/h12H,4-10H2,1-3H3,(H,16,18)", "smiles": "CCCCCCNC(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3249527, "pref_name": "DIOCTYL 2,4,4-TRIMETHYLADIPATE", "inchikey": "PZUFQXFABCHDMT-UHFFFAOYSA-N", "inchi": "InChI=1/C25H48O4/c1-6-8-10-12-14-16-18-28-23(26)21-25(4,5)20-22(3)24(27)29-19-17-15-13-11-9-7-2/h22H,6-21H2,1-5H3", "smiles": "O=C(OCCCCCCCC)CC(C)(C)CC(C(=O)OCCCCCCCC)C"}, {"compound_id": 3249300, "pref_name": "AM-2233", "inchikey": "KSLCYQTUSSEGPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23IN2O/c1-24-13-7-6-8-16(24)14-25-15-19(17-9-3-5-12-21(17)25)22(26)18-10-2-4-11-20(18)23/h2-5,9-12,15-16H,6-8,13-14H2,1H3", "smiles": "CN1CCCCC1Cn1cc(C(=O)c2ccccc2I)c2ccccc12"}, {"compound_id": 3444369, "pref_name": "N-[3-CHLORO-2-(4-NITROPHENYL)-4-OXOAZETIDIN-1-YL]ISONICOTINAMIDE", "inchikey": "ONOBLAOHBFRMOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN4O4/c16-12-13(9-1-3-11(4-2-9)20(23)24)19(15(12)22)18-14(21)10-5-7-17-8-6-10/h1-8,12-13H,(H,18,21)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccncc3"}, {"compound_id": 3205200, "pref_name": 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"inchi": "InChI=1/C14H9ClN2O5/c15-11-3-1-7(5-9(11)13(19)20)16-17-8-2-4-12(18)10(6-8)14(21)22/h1-6,18H,(H,19,20)(H,21,22)", "smiles": "O=C(O)C1=CC(N=NC2=CC=C(O)C(=C2)C(=O)O)=CC=C1Cl"}, {"compound_id": 3206792, "pref_name": "PYRINURON", "inchikey": "CLKZWXHKFXZIMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H2,15,16,18)", "smiles": "C1=CC(=CN=C1)CNC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]"}, {"compound_id": 3221939, "pref_name": "2,2'-[[O-(OXIRANYLMETHOXY)BENZYLIDENE]BIS(P-PHENYLENEOXYMETHYLENE)]BISOXIRANE", "inchikey": "KRHGLLRSPLUIHI-UHFFFAOYSA-N", "inchi": "InChI=1/C28H28O6/c1-2-4-27(34-18-25-17-33-25)26(3-1)28(19-5-9-21(10-6-19)29-13-23-15-31-23)20-7-11-22(12-8-20)30-14-24-16-32-24/h1-12,23-25,28H,13-18H2", "smiles": "O(C1=CC=C(C=C1)C(C2=CC=C(OCC3OC3)C=C2)C=4C=CC=CC4OCC5OC5)CC6OC6"}, {"compound_id": 3245168, "pref_name": "1,3,4-TRIMETHYL-5-(1-METHYLVINYL)CYCLOHEXENE", "inchikey": "LLLZQCRAEFSLPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20/c1-8(2)12-7-9(3)6-10(4)11(12)5/h6,10-12H,1,7H2,2-5H3", "smiles": "C=C(C)C1CC(=CC(C)C1C)C"}, {"compound_id": 3233088, "pref_name": "ACETRYPTINE", "inchikey": "RAUGYAOLAMRLLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4-5,13H2,1H3", "smiles": "CC(=O)c1ccc2[nH]cc(CCN)c2c1"}, {"compound_id": 3449646, "pref_name": "NOMILIN-7-OXIME", "inchikey": "GLRSEZYDAWCYTN-IBLQXDNLSA-N", "inchi": "InChI=1S/C28H35NO9/c1-14(30)35-19-12-20(31)37-24(2,3)17-11-18(29-33)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-34-13-15)36-23(32)22-28(25,27)38-22/h8,10,13,16-17,19,21-22,33H,7,9,11-12H2,1-6H3/b29-18+/t16-,17+,19+,21-,22-,25+,26-,27+,28-/m1/s1", "smiles": "CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C\\C(=N/O)\\[C@]3(C)[C@H](CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]345)c6cocc6)[C@@]12C"}, {"compound_id": 3256916, "pref_name": "5-METHYL-2-(PROPAN-2-YL)CYCLOHEXYL DIHYDROXYACETATE", "inchikey": "BWZMJRSMHQDFIT-KXUCPTDWSA-N", "inchi": "InChI=1S/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3/t8-,9+,10-/m1/s1", "smiles": "CC(C)CC1(CCCCC1)OC(=O)C(O)O"}, {"compound_id": 3244484, "pref_name": "1-ALLYL-6-AMINOURACIL", "inchikey": "AKFKDSLOOZBRQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O2/c1-2-3-10-5(8)4-6(11)9-7(10)12/h2,4H,1,3,8H2,(H,9,11,12)", "smiles": "Nc1cc(=O)[nH]c(=O)n1CC=C"}, {"compound_id": 3244016, "pref_name": "PYRENE-1,3-DIAMINE", "inchikey": "WOFKFNZIJZWWPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2/c17-13-8-14(18)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H,17-18H2", "smiles": "c1cc2ccc3c(cc(c4c3c2c(c1)cc4)N)N"}, {"compound_id": 3438579, "pref_name": "8-(3-(3,4-DIHYDROISOQUINOLIN-2(1H)-YL)PROPYL)-1,3,7-TRIMETHYL-1H-IMIDAZO[1,2-F]PURINE-2,4(3H,8H)-DIONE", "inchikey": "SZRIIFQEVCMRON-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N6O2/c1-15-13-28-18-19(24(2)22(30)25(3)20(18)29)23-21(28)27(15)11-6-10-26-12-9-16-7-4-5-8-17(16)14-26/h4-5,7-8,13H,6,9-12,14H2,1-3H3", "smiles": "CN1C(=O)N(C)c2nc3n(CCCN4CCc5ccccc5C4)c(C)cn3c2C1=O"}, {"compound_id": 3259692, "pref_name": "HYDROGEN [3-[(?-CARBOXYLATO-O-ANISOYL)AMINO]-2-HYDROXYPROPYL]HYDROXYMERCURATE(1-)", "inchikey": "ZNZJJCLTHQENAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14NO5.Hg/c1-8(14)7-13(12(16)17)11(15)9-5-3-4-6-10(9)18-2;/h3-6,8,14H,1,7H2,2H3,(H,16,17);/q;+1", "smiles": "[OH-].COc1ccccc1C(=O)N(CC(O)C[Hg+])C(O)=O"}, {"compound_id": 3218766, "pref_name": "6-(1-METHYLVINYL)-8-OXABICYCLO[3.2.1]OCTANE", "inchikey": "HSVRBYQDQWOTEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-7(2)9-6-8-4-3-5-10(9)11-8/h8-10H,1,3-6H2,2H3", "smiles": "O1C2CCCC1C(C(=C)C)C2"}, {"compound_id": 3201228, "pref_name": "2,6,9,11-DODECATETRAENAL, 2,6,10-TRIMETHYL-, (2E,6E,9E)-", "inchikey": "PFSTYGCNVAVZBK-JQGMZEBDSA-N", "inchi": "InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+", "smiles": "CC(/CCC=C(/C)C=O)=CCC=C(/C)C=C"}, {"compound_id": 3214684, "pref_name": "2-PYRROLIDINONE", "inchikey": "HNJBEVLQSNELDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)", "smiles": "O=C1CCCN1"}, {"compound_id": 3204329, "pref_name": "1-METHYLPROP-1-ENYL ACETATE", "inchikey": "OOCFREXEVDCHGU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c1-4-5(2)8-6(3)7/h4H,1-3H3", "smiles": "O=C(OC(=CC)C)C"}, {"compound_id": 3444927, "pref_name": "4-(5-(4-FLUOROPHENYL)-2,8,8-TRIMETHYL-4,6-DIOXO-3,4,6,7,8,9-HEXAHYDROPYRIMIDO[4,5-B]QUINOLIN-10(5H)-YL)BENZENESULFONAMIDE", "inchikey": "XHLXQEOXUBAMSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25FN4O4S/c1-14-29-24-23(25(33)30-14)21(15-4-6-16(27)7-5-15)22-19(12-26(2,3)13-20(22)32)31(24)17-8-10-18(11-9-17)36(28,34)35/h4-11,21H,12-13H2,1-3H3,(H2,28,34,35)(H,29,30,33)", "smiles": "CC1=NC2=C(C(C3=C(CC(C)(C)CC3=O)N2c4ccc(cc4)S(=O)(=O)N)c5ccc(F)cc5)C(=O)N1"}, {"compound_id": 3252194, "pref_name": "3,4,5-TRICHLOROSALICYLANILIDE", "inchikey": "RSJBLPJKXGNMFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl3NO2/c14-7-1-4-12(18)9(5-7)13(19)17-8-2-3-10(15)11(16)6-8/h1-6,18H,(H,17,19)", "smiles": "Oc1c(cc(Cl)cc1)C(=O)Nc1cc(Cl)c(Cl)cc1"}, {"compound_id": 3216905, "pref_name": "16-HYDROXYPALMITIC ACID", "inchikey": "UGAGPNKCDRTDHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)", "smiles": "C(CCCCCCCC(=O)O)CCCCCCCO"}, {"compound_id": 3262267, "pref_name": "CHLOROMETHYL PHENYL SULPHIDE", "inchikey": "LLSMWLJPWFSMCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClS/c8-6-9-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "ClCSc1ccccc1"}, {"compound_id": 3443121, "pref_name": "2-P-CHLOROPHENYL-5-METHYL-3-OXO-4-(5'-PHENYL-[1,3,4]-THIADIAZOL-2'-YL)-2,4-DIHYDRO[1,2,4]-TRIAZOLE", "inchikey": "IDWDAVYELAUQGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClN5OS/c1-11-21-23(14-9-7-13(18)8-10-14)17(24)22(11)16-20-19-15(25-16)12-5-3-2-4-6-12/h2-10H,1H3", "smiles": "CC1=NN(C(=O)N1c2nnc(s2)c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3254859, "pref_name": "CYCLOHEXYLIDENE HYDROPEROXIDE", "inchikey": "KYDNMMZJQGVHQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O4/c7-9-6(10-8)4-2-1-3-5-6/h7-8H,1-5H2", "smiles": "OOC1(CCCCC1)OO"}, {"compound_id": 3216039, "pref_name": "DIALLYL TETRAHYDROPHTHALATE", "inchikey": "JJSLFARHVQTZQN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-6,11-12H,1-2,7-10H2", "smiles": "O=C(OCC=C)C1CC=CCC1C(=O)OCC=C"}, {"compound_id": 3441314, "pref_name": "N-(3-CHLOROPHENYLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "XHJMEEJUFQTAOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27ClN2O4S/c20-15-10-9-11-16(14-15)21-19(24)22-27(25,26)18-13-8-6-4-2-1-3-5-7-12-17(18)23/h9-11,14,18H,1-8,12-13H2,(H2,21,22,24)", "smiles": "Clc1cccc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)c1"}, {"compound_id": 3223663, "pref_name": "DISODIUM 4,4'-[(1,4-DIAMINO-9,10-DIHYDRO-9,10-DIOXO-2,3-ANTHRYLENE)BIS(OXY)]BIS[BENZENESULPHONATE]", "inchikey": "JJSCWNMFFCKNEU-UHFFFAOYSA-L", "inchi": "InChI=1/C26H18N2O10S2.2Na/c27-21-19-20(24(30)18-4-2-1-3-17(18)23(19)29)22(28)26(38-14-7-11-16(12-8-14)40(34,35)36)25(21)37-13-5-9-15(10-6-13)39(31,32)33;;/h1-12H,27-28H2,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/rC26H16N2Na2O10S2/c27-21-19-20(24(32)18-4-2-1-3-17(18)23(19)31)22(28)26(38-14-7-11-16(12-8-14)42(35,36)40-30)25(21)37-13-5-9-15(10-6-13)41(33,34)39-29/h1-12H,27-28H2", "smiles": "Nc1c(Oc2ccc(cc2)S(=O)(=O)O[Na])c(Oc3ccc(cc3)S(=O)(=O)O[Na])c(N)c4C(=O)c5ccccc5C(=O)c14"}, {"compound_id": 3244106, "pref_name": "DELTA-OCTANOLACTONE", "inchikey": "FYTRVXSHONWYNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3", "smiles": "CCCC1CCCC(=O)O1"}, {"compound_id": 3441508, "pref_name": "2,5-DI-(PHENYLAMINE)-P-BENZOQUINONE", "inchikey": "GETDOINCEIMJDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O2/c21-17-12-16(20-14-9-5-2-6-10-14)18(22)11-15(17)19-13-7-3-1-4-8-13/h1-12,19-20H", "smiles": "O=C1C=C(Nc2ccccc2)C(=O)C=C1Nc3ccccc3"}, {"compound_id": 2320486, "pref_name": "ARUNDINE", "inchikey": "VFTRKSBEFQDZKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2", "smiles": "c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1"}, {"compound_id": 3262410, "pref_name": "TRIS(TRIMETHYLSILYL) HYDROGEN ORTHOSILICATE", "inchikey": "ULFYRAYSKDXNLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H28O4Si4/c1-14(2,3)11-17(10,12-15(4,5)6)13-16(7,8)9/h10H,1-9H3", "smiles": "C[Si](C)(C)O[Si](O)(O[Si](C)(C)C)O[Si](C)(C)C"}, {"compound_id": 3257868, "pref_name": "1-UNDECANOL", "inchikey": "KJIOQYGWTQBHNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3", "smiles": "CCCCCCCCCCCO"}, {"compound_id": 3248694, "pref_name": "N-(1,1-DIMETHYLETHYL)-2-METHYL-2-PROPENAMIDE", "inchikey": "QQZXAODFGRZKJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO/c1-6(2)7(10)9-8(3,4)5/h1H2,2-5H3,(H,9,10)", "smiles": "CC(=C)C(=O)NC(C)(C)C"}, {"compound_id": 3240898, "pref_name": "(R)-2-TERT-BUTOXYCARBONYLAMINO-3-HYDROXY PROPIONIC ACID", "inchikey": "FHOAKXBXYSJBGX-RXMQYKEDSA-N", "inchi": "InChI=1S/C8H15NO5/c1-8(2,3)14-7(13)9-5(4-10)6(11)12/h5,10H,4H2,1-3H3,(H,9,13)(H,11,12)/t5-/m1/s1", "smiles": "CC(C)(C)OC(=O)N[C@H](CO)C([O-])=O"}, {"compound_id": 3454249, "pref_name": "N-TERT-BUTYL-N'-(3-METHOXYBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "WMVHARKWMABWRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O3/c1-14-10-15(2)12-17(11-14)20(25)23(21(3,4)5)22-19(24)16-8-7-9-18(13-16)26-6/h7-13H,1-6H3,(H,22,24)", "smiles": "COc1cccc(c1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C"}, {"compound_id": 3217245, "pref_name": "ISOPROTURON-MONODEMETHYL", "inchikey": "DOULWWSSZVEPIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)", "smiles": "N(C(=O)Nc1ccc(cc1)C(C)C)C"}, {"compound_id": 3200063, "pref_name": "5-CHLORO-2-HYDROXYISOPHTHALALDEHYDE", "inchikey": "MYHXSDYZVOKOAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5ClO3/c9-7-1-5(3-10)8(12)6(2-7)4-11/h1-4,12H", "smiles": "Oc1c(C=O)cc(Cl)cc1C=O"}, {"compound_id": 2320116, "pref_name": "UAB-30", "inchikey": "PPGNMFUMZSAZCW-VOYUZAMQSA-N", "inchi": "InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+", "smiles": "CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\\CCCc2ccccc21"}, {"compound_id": 3452840, "pref_name": "ETHYL(2R)-2-({[1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}AMINO)PROPANOATE", "inchikey": "FPLHQHBLRFDGIL-SNVBAGLBSA-N", "inchi": "InChI=1S/C18H19F3N2O4/c1-4-23-9-13(16(25)22-10(3)17(26)27-5-2)15(24)12-7-6-11(8-14(12)23)18(19,20)21/h6-10H,4-5H2,1-3H3,(H,22,25)/t10-/m1/s1", "smiles": "CCOC(=O)[C@@H](C)NC(=O)C1=CN(CC)c2cc(ccc2C1=O)C(F)(F)F"}, {"compound_id": 3230571, "pref_name": "2,6-DIBROMOHYDROQUINONE", "inchikey": "IELUPRVYGHTVHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H", "smiles": "Oc1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3446150, "pref_name": "3-[(5-MERCAPTO-1,3,4-OXADIAZOL-2-YL)METHYL]-2(1H)-QUINOXALINONE", "inchikey": "PYVAMSAJEXKHAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N4O2S/c16-10-8(5-9-14-15-11(18)17-9)12-6-3-1-2-4-7(6)13-10/h1-4H,5H2,(H,13,16)(H,15,18)", "smiles": "Sc1oc(CC2=Nc3ccccc3NC2=O)nn1"}, {"compound_id": 3230359, "pref_name": "PROPANEDINITRILE, 2,2'-(2,5-CYCLOHEXADIENE-1,4-DIYLIDENE)BIS-", "inchikey": "PCCVSPMFGIFTHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H", "smiles": "N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N"}, {"compound_id": 3459382, "pref_name": "METHYL 5-METHYL-11-(4-METHYL-1,4-DIAZEPAN-1-YL)-5HINDOLO[2,3-B]QUINOLINE-9-CARBOXYLATE", "inchikey": "WYSWBAFAVAIVFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O2/c1-26-11-6-12-28(14-13-26)22-17-7-4-5-8-20(17)27(2)23-21(22)18-15-16(24(29)30-3)9-10-19(18)25-23/h4-5,7-10,15,18-19H,6,11-14H2,1-3H3", "smiles": "COC(=O)C1=CC2C(C=C1)N=C3N(C)c4ccccc4C(=C23)N5CCCN(C)CC5"}, {"compound_id": 2319285, "pref_name": "TAZEMETOSTAT HYDROBROMIDE", "inchikey": "UQRICAQPWZSJNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H44N4O4.BrH/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40;/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40);1H", "smiles": "Br.CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1"}, {"compound_id": 3258159, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 7 EO", "inchikey": "KSICDGOCGSQDEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-38-19-21-40-23-25-42-27-29-44-30-28-43-26-24-41-22-20-39-18-16-34(37)45-32-33(36)31-35/h33,35-36H,2-32H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3204457, "pref_name": "BENZENEMETHANAMINE, 2-METHYL-", "inchikey": "CJAAPVQEZPAQNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-7-4-2-3-5-8(7)6-9/h2-5H,6,9H2,1H3", "smiles": "Cc1c(CN)cccc1"}, {"compound_id": 3199904, "pref_name": "PHOSDIPHEN", "inchikey": "HEMINMLPKZELPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl4O4P/c1-2-20-23(19,21-13-5-3-9(15)7-11(13)17)22-14-6-4-10(16)8-12(14)18/h3-8H,2H2,1H3", "smiles": "CCO[P](=O)(Oc1ccc(Cl)cc1Cl)Oc2ccc(Cl)cc2Cl"}, {"compound_id": 3446342, "pref_name": "ETHYL 4-(4'-METHYLPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "JGYJWPAJCQSTPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O2/c1-3-28-22(27)19-13-23-21-18(14-24-26(21)17-7-5-4-6-8-17)20(19)25-16-11-9-15(2)10-12-16/h4-14H,3H2,1-2H3,(H,23,25)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4ccc(C)cc4"}, {"compound_id": 3453712, "pref_name": "N-ISOBUTYL-6-METHOXY-7-(PHENYLETHYNYL)PYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "RNXARKNXBISJOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O/c1-14(2)13-23-17-16(10-9-15-7-5-4-6-8-15)20(25-3)24-19-18(17)21-11-12-22-19/h4-8,11-12,14H,13H2,1-3H3,(H,22,23,24)", "smiles": "COc1nc2nccnc2c(NCC(C)C)c1C#Cc3ccccc3"}, {"compound_id": 3440548, "pref_name": "ETHYL-2-CHLOROPYRIDINE-4-CARBOXYLATE", "inchikey": "IGRLNCOFYMWKBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1ccnc(Cl)c1"}, {"compound_id": 3250591, "pref_name": "MORPHINE METHYLBROMIDE", "inchikey": "UJSDOZFJXZOOGN-XSSYPUMDSA-O", "inchi": "InChI=1S/C18H21NO3/c1-19(2)8-7-18-11-4-6-14(21)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,21H,7-9H2,1-2H3/p+1/t11-,12+,14-,17-,18-/m0/s1", "smiles": "[Br-].C[N+]1(C)CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35"}, {"compound_id": 3430232, "pref_name": "2-(2-(4-BROMOPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "BZGMTNQGNKFCQV-ATJXCDBQSA-N", "inchi": "InChI=1S/C20H20BrN3OS/c1-3-14-4-8-16(9-5-14)22-19(25)12-18-13-26-20(24(18)2)23-17-10-6-15(21)7-11-17/h4-11,13H,3,12H2,1-2H3,(H,22,25)/b23-20-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(Br)cc3)\\N2C)cc1"}, {"compound_id": 3225466, "pref_name": "2,5-PYRROLIDINEDIONE, 1-[2-[ETHYL(3-METHYLPHENYL)AMINO]ETHYL]-", "inchikey": "SNLLVPIXRHTWRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O2/c1-3-16(13-6-4-5-12(2)11-13)9-10-17-14(18)7-8-15(17)19/h4-6,11H,3,7-10H2,1-2H3", "smiles": "CCN(CCN1C(=O)CCC1=O)c1cccc(C)c1"}, {"compound_id": 3436762, "pref_name": "6-(3,4-DIMETHOXYPHENYL)-4-(1-METHYL-1H-PYRROL-2-YL)-1-NITROSO-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "NULDHLJUAZHPMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O4/c1-22-8-4-5-15(22)13-10-16(23(21-25)19(24)14(13)11-20)12-6-7-17(26-2)18(9-12)27-3/h4-10H,1-3H3", "smiles": "COc1ccc(cc1OC)C2=CC(=C(C#N)C(=O)N2N=O)c3cccn3C"}, {"compound_id": 3222048, "pref_name": "N-TETRADECYL-P-TOLUENESULPHONAMIDE", "inchikey": "IRHWJIHROCGHDY-UHFFFAOYSA-N", "inchi": "InChI=1/C21H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22-25(23,24)21-17-15-20(2)16-18-21/h15-18,22H,3-14,19H2,1-2H3", "smiles": "O=S(=O)(NCCCCCCCCCCCCCC)C1=CC=C(C=C1)C"}, {"compound_id": 2320401, "pref_name": "MAGALDRATE", "inchikey": "SPPNVMTVMQOKSC-UHFFFAOYSA-A", "inchi": "InChI=1S/5Al.10Mg.2H2O4S.32H2O/c;;;;;;;;;;;;;;;2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;;2*(H2,1,2,3,4);32*1H2/q5*+3;10*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-35", "smiles": "O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]"}, {"compound_id": 3211497, "pref_name": "ETHYL 4-METHYLPHENYL CARBONATE", "inchikey": "SMZZUTOGLVAUKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-3-12-10(11)13-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)Oc1ccc(C)cc1"}, {"compound_id": 3455101, "pref_name": "2-METHYL-N-(4-(TRIMETHYLSILYL)BENZYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "HJIWTORUTMOIRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3OSi/c1-21-17(15-6-5-7-16(15)20-21)18(22)19-12-13-8-10-14(11-9-13)23(2,3)4/h8-11H,5-7,12H2,1-4H3,(H,19,22)", "smiles": "Cn1nc2CCCc2c1C(=O)NCc3ccc(cc3)[Si](C)(C)C"}, {"compound_id": 3439888, "pref_name": "(2E)-1-(5-IODOTHIOPHEN-2-YL)-3-(4-PIPERIDIN-1-YLPHENYL)PROP-2-EN-1-ONE", "inchikey": "PCWPKNMFDSWSQU-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H18INOS/c19-18-11-10-17(22-18)16(21)9-6-14-4-7-15(8-5-14)20-12-2-1-3-13-20/h4-11H,1-3,12-13H2/b9-6+", "smiles": "Ic1ccc(s1)C(=O)\\C=C\\c2ccc(cc2)N3CCCCC3"}, {"compound_id": 3439641, "pref_name": "6-[2-(4-DIMETHYLAMINOPHENYL)-4-OXO-THIAZOLIDINE-3-YL]-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1HPYRROLIZINE-7-CARBONITRILE", "inchikey": "NHWHJYZXMOHYMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N5O3S/c1-25(2)17-7-5-16(6-8-17)22-28(20(29)15-32-22)21-18(14-24)19-4-3-9-27(19)23(21,30)26-10-12-31-13-11-26/h5-8,21-22,30H,3-4,9-13,15H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2SCC(=O)N2C3C(=C4CCCN4C3(O)N5CCOCC5)C#N"}, {"compound_id": 3213845, "pref_name": "2,6-DI-TERT-BUTYL-4-MERCAPTOPHENOL", "inchikey": "NFVMNXZFSKGLDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22OS/c1-13(2,3)10-7-9(16)8-11(12(10)15)14(4,5)6/h7-8,15-16H,1-6H3", "smiles": "CC(C)(C)c1cc(S)cc(c1O)C(C)(C)C"}, {"compound_id": 3243566, "pref_name": "BUPIRIMATE", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)", "smiles": "CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C"}, {"compound_id": 3237581, "pref_name": "METHYL PERFLUORO(8-(FLUOROFORMYL)-5-METHYL-4,7-DIOXANONANOATE)", "inchikey": "JOMJXRTUQWIHQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H3F15O5/c1-28-3(27)4(12,13)9(22,23)30-6(15,8(19,20)21)10(24,25)29-5(14,2(11)26)7(16,17)18/h1H3", "smiles": "COC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)=O)C(F)(F)F"}, {"compound_id": 3247025, "pref_name": "BENZENAMINE, 4-(2,4-DICHLOROPHENOXY)-", "inchikey": "RWDOREOERSVIRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO/c13-8-1-6-12(11(14)7-8)16-10-4-2-9(15)3-5-10/h1-7H,15H2", "smiles": "Nc1ccc(Oc2c(Cl)cc(Cl)cc2)cc1"}, {"compound_id": 3224017, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]BUTYL]-1-HYDROXY-", "inchikey": "DHEJKONKJWLHGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)", "smiles": "CCC(C)(C)c1cc(c(OCCCCNC(=O)c2ccc3ccccc3c2O)cc1)C(C)(C)CC"}, {"compound_id": 3447879, "pref_name": "VENTILOQUINONE B", "inchikey": "FRYKBCAHLYVUDQ-JGVFFNPUSA-N", "inchi": "InChI=1S/C18H18O7/c1-7-5-9-10(8(2)25-7)14(20)12-11(13(9)19)15(21-3)17-18(16(12)22-4)24-6-23-17/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1", "smiles": "COc1c2OCOc2c(OC)c3C(=O)C4=C(C[C@H](C)O[C@@H]4C)C(=O)c13"}, {"compound_id": 3434268, "pref_name": "4-(4-TERT-BUTYLPHENYL)-2-(3-ETHYL-1-METHYL-1H-PYRAZOL-5-YL)-4,5-DIHYDROOXAZOLE", "inchikey": "DEKHDJSXBMJRMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O/c1-6-15-11-17(22(5)21-15)18-20-16(12-23-18)13-7-9-14(10-8-13)19(2,3)4/h7-11,16H,6,12H2,1-5H3", "smiles": "CCc1cc(C2=NC(CO2)c3ccc(cc3)C(C)(C)C)n(C)n1"}, {"compound_id": 2127581, "pref_name": "OBP-801", "inchikey": "XFLBOEMFLGLWFF-HDXRNPEWSA-N", "inchi": "InChI=1S/C20H31N3O6S2/c1-11(2)18-15(24)9-17(26)29-13-6-4-5-7-30-31-10-14(20(28)23-18)22-19(27)12(3)21-16(25)8-13/h4,6,11-15,18,24H,5,7-10H2,1-3H3,(H,21,25)(H,22,27)(H,23,28)/b6-4+/t12-,13-,14-,15+,18-/m1/s1", "smiles": "CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O"}, {"compound_id": 3220159, "pref_name": "3'-CHLORO-4'-FLUOROACETOPHENONE", "inchikey": "PCJPESKRPOTNGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3", "smiles": "CC(=O)c1ccc(F)c(Cl)c1"}, {"compound_id": 3209169, "pref_name": "4-(HYDROXYAMINO)QUINOLINE N-OXIDE", "inchikey": "WARFMPZCVYKJGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,8,13H", "smiles": "ON=C1C=CN(O)c2ccccc12"}, {"compound_id": 3433047, "pref_name": "N-(4-((3,5-DICHLORO-4-(1,1,2,2-TETRAFLUOROETHOXY)PHENOXY)METHYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "URNJUWTVROYANI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14Cl2F6N2O4/c24-14-8-13(9-15(25)19(14)37-23(30,31)21(28)29)36-10-11-4-6-12(7-5-11)32-22(35)33-20(34)18-16(26)2-1-3-17(18)27/h1-9,21H,10H2,(H2,32,33,34,35)", "smiles": "FC(F)C(F)(F)Oc1c(Cl)cc(OCc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)cc1Cl"}, {"compound_id": 2323799, "pref_name": "REMIMAZOLAM", "inchikey": "CYHWMBVXXDIZNZ-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3/t17-/m0/s1", "smiles": "COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21"}, {"compound_id": 3250557, "pref_name": "(6R-TRANS)-7-AMINO-3-[[(1-METHYL-1H-TETRAZOL-5-YL)THIO]METHYL]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "XUTQHTOXGKVJPN-XNCJUZBTSA-N", "inchi": "InChI=1/C10H12N6O3S2/c1-15-10(12-13-14-15)21-3-4-2-20-8-5(11)7(17)16(8)6(4)9(18)19/h5,8H,2-3,11H2,1H3,(H,18,19)", "smiles": "O=C(O)C1=C(CSC2=NN=NN2C)CSC3N1C(=O)C3N"}, {"compound_id": 3241691, "pref_name": "MDL", "inchikey": "JGQZSBLQHCTAJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O2/c1-19-9-11(10-20)7-17(21-2)13-4-3-5-14-16(13)12(8-18-14)6-15(17)19/h3-5,8,11,15,18,20H,6-7,9-10H2,1-2H3", "smiles": "CN1CC(CC2(c3cccc4c3c(CC12)c[nH]4)OC)CO"}, {"compound_id": 3458415, "pref_name": "1-((3-AMINO-1H-INDAZOL-6-YL)METHYL)-3,4-DIBENZYL-5-HYDROXY-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "NPCSGSUMNVYJSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H35N5O2/c35-33-28-18-16-27(20-29(28)36-37-33)23-38-30(19-17-24-10-4-1-5-11-24)32(40)31(21-25-12-6-2-7-13-25)39(34(38)41)22-26-14-8-3-9-15-26/h1-16,18,20,30-32,40H,17,19,21-23H2,(H3,35,36,37)", "smiles": "Nc1n[nH]c2cc(CN3C(CCc4ccccc4)C(O)C(Cc5ccccc5)N(Cc6ccccc6)C3=O)ccc12"}, {"compound_id": 3261219, "pref_name": "BENZENEACETIC ACID, .ALPHA.-AMINO-, (.ALPHA.R)-", "inchikey": "ZGUNAGUHMKGQNY-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1", "smiles": "N[C@@H](C(O)=O)c1ccccc1"}, {"compound_id": 3451738, "pref_name": "METHYL 4-(4-BROMOPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "NQVJOTWBCYCKFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13BrN2O3/c1-7-10(12(17)19-2)11(16-13(18)15-7)8-3-5-9(14)6-4-8/h3-6,11H,1-2H3,(H2,15,16,18)", "smiles": "COC(=O)C1=C(C)NC(=O)NC1c2ccc(Br)cc2"}, {"compound_id": 3438914, "pref_name": "2-(4-CHLORO-PHENYL)-3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-THIAZOLIDIN-4-ONE", "inchikey": "LRXSFUVKFJPCNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H25ClN6O4S/c1-17-14-26(39)41-24-15-22(12-13-23(17)24)40-30-34-28(33-29(35-30)36(2)3)32-20-8-10-21(11-9-20)37-25(38)16-42-27(37)18-4-6-19(31)7-5-18/h4-15,27H,16H2,1-3H3,(H,32,33,34,35)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SCC3=O)c4ccc(Cl)cc4)nc(Oc5ccc6C(=CC(=O)Oc6c5)C)n1"}, {"compound_id": 3208186, "pref_name": "BUTYL 3,4,5-TRIMETHOXYBENZOATE", "inchikey": "GZRFAUJVAXSXMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O5/c1-5-6-7-19-14(15)10-8-11(16-2)13(18-4)12(9-10)17-3/h8-9H,5-7H2,1-4H3", "smiles": "CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1"}, {"compound_id": 3248987, "pref_name": "5-(4-CHLOROPHENYL)-4-PHENYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "AJOJIGWGJWZBOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClN3S/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12/h1-9H,(H,17,19)", "smiles": "C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=C(C=C3)Cl"}, {"compound_id": 3241793, "pref_name": "3H-DIBENZ[F,IJ]ISOQUINOLINE-2,7-DIONE, 6-BROMO-3-METHYL-", "inchikey": "QTNAUUGQZYCWGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10BrNO2/c1-19-13-7-6-12(18)16-15(13)11(8-14(19)20)9-4-2-3-5-10(9)17(16)21/h2-8H,1H3", "smiles": "Cn1c(=O)cc2c3c(cccc3)c(=O)c3c(Br)ccc1c23"}, {"compound_id": 3204396, "pref_name": "PECTENOTOXIN 6", "inchikey": "IJSPTHZVVHPQQN-CEJAIPLPSA-N", "inchi": "InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/t26-,27+,28+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39+,42+,43+,44-,45-,46-,47+/m1/s1", "smiles": "C[C@H]1CCO[C@]([C@H]1O)([C@H]2C[C@H]3[C@@H](O2)/C=C/C(=C/[C@H](C[C@@]4(CC[C@H](O4)[C@@]56CC[C@@](O5)(C[C@H](O6)[C@H]7C(=O)C[C@](O7)([C@H]([C@H]8CC[C@]9(O8)CCC[C@@H](O9)[C@@H](C(=O)O3)C)O)C)C(=O)O)C)C)/C)O"}, {"compound_id": 3434963, "pref_name": "1-(3-CHLORO-1-(3-CHLORO-2-PYRIDYL)-1H-PYRAZOLE-5-CARBONYL)-3-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYL)THIOUREA", "inchikey": "BZXWBEOLIASSGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15Cl3N6O2S/c1-9-6-10(20)7-11(17(29)23-2)15(9)25-19(31)26-18(30)13-8-14(22)27-28(13)16-12(21)4-3-5-24-16/h3-8H,1-2H3,(H,23,29)(H2,25,26,30,31)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=S)NC(=O)c2cc(Cl)nn2c3ncccc3Cl"}, {"compound_id": 3452574, "pref_name": "BIPHENYL-4-YL-(5-PHENYL-BENZOFURAN-2-YL)METHANOL", "inchikey": "MLACRZLYIUNBNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20O2/c28-27(22-13-11-21(12-14-22)19-7-3-1-4-8-19)26-18-24-17-23(15-16-25(24)29-26)20-9-5-2-6-10-20/h1-18,27-28H", "smiles": "OC(c1oc2ccc(cc2c1)c3ccccc3)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3221370, "pref_name": "2-BUTYL-3,5-DIMETHYLPYRAZINE", "inchikey": "CSGGOEBNSRAFPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2/c1-4-5-6-10-9(3)12-8(2)7-11-10/h7H,4-6H2,1-3H3", "smiles": "CCCCc1c(C)nc(C)cn1"}, {"compound_id": 3446056, "pref_name": "(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(3-BENZYL-1-(4-METHOXYPHENETHYL)UREIDO)-4-(METHYLTHIO)BUTANAMIDE", "inchikey": "PXPCBWYWMQNODS-GSTWNWCBSA-N", "inchi": "InChI=1S/C33H46N4O8S/c1-33(2)44-29-28(42-4)27(43-31(29)45-33)24(19-26(34)38)36-30(39)25(16-18-46-5)37(17-15-21-11-13-23(41-3)14-12-21)32(40)35-20-22-9-7-6-8-10-22/h6-14,24-25,27-29,31H,15-20H2,1-5H3,(H2,34,38)(H,35,40)(H,36,39)/t24-,25-,27-,28+,29-,31-/m0/s1", "smiles": "CO[C@@H]1[C@@H](O[C@H]2OC(C)(C)O[C@@H]12)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)N(CCc3ccc(OC)cc3)C(=O)NCc4ccccc4"}, {"compound_id": 3442484, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-(ISOPENTYLOXY)-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "QRPDFYUCGZWKPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25ClN4O3/c1-13(2)7-10-26-17-6-4-15(23(24)25)18-21(8-9-22(17)18)12-14-3-5-16(19)20-11-14/h3,5,11,13,17H,4,6-10,12H2,1-2H3", "smiles": "CC(C)CCOC1CCC(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3246593, "pref_name": "2,5-CYCLOHEXADIEN-1-ONE, 4-[[4-(ACETYLOXY)PHENYL]IMINO]-", "inchikey": "XAFOVULQFHVXSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO3/c1-10(16)18-14-8-4-12(5-9-14)15-11-2-6-13(17)7-3-11/h2-9H,1H3", "smiles": "CC(=O)Oc1ccc(cc1)N=C1C=CC(=O)C=C1"}, {"compound_id": 3433415, "pref_name": "4-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]BUTYRIC ACID METHYL ESTER", "inchikey": "NKBJBMMBRHTUJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN5O4/c1-4-23(11-14-7-8-16(19)20-10-14)18-15(24(26)27)12-22(13-21(18)2)9-5-6-17(25)28-3/h7-8,10H,4-6,9,11-13H2,1-3H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCCC(=O)OC)CN2C)[N+](=O)[O-]"}, {"compound_id": 3248520, "pref_name": "3-METHYL-2-BUTANONE", "inchikey": "SYBYTAAJFKOIEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3", "smiles": "CC(C)C(C)=O"}, {"compound_id": 3228496, "pref_name": "BIS(2-METHOXYBENZYLAMINOHEX-6-YLAMINOETHYL)DISULPHANE", "inchikey": "IIWOUNLDWKZMQI-UHFFFAOYSA-N", "inchi": "InChI=1/C32H54N4O2S2/c1-37-31-17-9-7-15-29(31)27-35-21-13-5-3-11-19-33-23-25-39-40-26-24-34-20-12-4-6-14-22-36-28-30-16-8-10-18-32(30)38-2/h7-10,15-18,33-36H,3-6,11-14,19-28H2,1-2H3", "smiles": "O(C=1C=CC=CC1CNCCCCCCNCCSSCCNCCCCCCNCC=2C=CC=CC2OC)C"}, {"compound_id": 3210816, "pref_name": "5-NITROTOLUENE-2-SULPHONYL CHLORIDE", "inchikey": "WREICNIHNBOUJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO4S/c1-5-4-6(9(10)11)2-3-7(5)14(8,12)13/h2-4H,1H3", "smiles": "Cc1c(ccc(c1)[N+](=O)[O-])S(=O)(=O)Cl"}, {"compound_id": 3259249, "pref_name": "C.I. DISPERSE ORANGE 30", "inchikey": "ROPYWXVRNREIQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17Cl2N5O4/c1-13(27)30-10-9-25(8-2-7-22)15-5-3-14(4-6-15)23-24-19-17(20)11-16(26(28)29)12-18(19)21/h3-6,11-12H,2,8-10H2,1H3", "smiles": "CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3451733, "pref_name": "ETHYL 4-(1-(BENZYLAMINO)-2-(MERCAPTOMETHYL)-1H-IMIDAZOL-5-YL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "RTPVHADIGKUFBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O3S/c1-3-27-18(25)16-12(2)22-19(26)23-17(16)14-10-20-15(11-28)24(14)21-9-13-7-5-4-6-8-13/h4-8,10,17,21,28H,3,9,11H2,1-2H3,(H2,22,23,26)", "smiles": "CCOC(=O)C1=C(C)NC(=O)NC1c2cnc(CS)n2NCc3ccccc3"}, {"compound_id": 3451460, "pref_name": "3,3,5-TRIMETHYL-1-(5-METHYL-4H-1,2,4-TRIAZOL-3-YL)CYCLOHEXANOL", "inchikey": "BDWMGBLEVUMDJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N3O/c1-8-5-11(3,4)7-12(16,6-8)10-13-9(2)14-15-10/h8,16H,5-7H2,1-4H3,(H,13,14,15)", "smiles": "CC1CC(C)(C)CC(O)(C1)c2nnc(C)[nH]2"}, {"compound_id": 3430517, "pref_name": "2-HYDROXY-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE ", "inchikey": "VMQBFYRBJKDACN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)", "smiles": "OC1Oc2ccccc2NC1=O"}, {"compound_id": 3245021, "pref_name": "DIBENZ[A,J]ACRIDINE", "inchikey": "ANUCHZVCBDOPOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H", "smiles": "c1ccc2c(c1)ccc1nc3ccc4ccccc4c3cc21"}, {"compound_id": 3198033, "pref_name": "2,4-DIMETHYLPYRIDINE", "inchikey": "JYYNAJVZFGKDEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3", "smiles": "Cc1ccnc(C)c1"}, {"compound_id": 3454936, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((2,3,6-TRICHLOROPHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "IIXGNWNQQBIPGH-PXLXIMEGSA-N", "inchi": "InChI=1S/C17H15Cl3N2O3/c1-21-17(23)15(22-24-2)11-6-4-3-5-10(11)9-25-16-13(19)8-7-12(18)14(16)20/h3-8H,9H2,1-2H3,(H,21,23)/b22-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(Cl)ccc(Cl)c2Cl"}, {"compound_id": 3261006, "pref_name": "1,3-DIBROMOPROPANE", "inchikey": "VEFLKXRACNJHOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2", "smiles": "BrCCCBr"}, {"compound_id": 3440552, "pref_name": "SYRINGARESINOL-4'-O-[4',6'-O-(E)-DIFERULOYL]-BETA-D-GLUCOPYRANOSIDE", "inchikey": "XPBIHYWXQUQBSV-XACLWUNASA-N", "inchi": "InChI=1S/C48H52O19/c1-56-32-15-24(7-11-30(32)49)9-13-39(51)62-23-38-47(66-40(52)14-10-25-8-12-31(50)33(16-25)57-2)42(54)43(55)48(65-38)67-46-36(60-5)19-27(20-37(46)61-6)45-29-22-63-44(28(29)21-64-45)26-17-34(58-3)41(53)35(18-26)59-4/h7-20,28-29,38,42-45,47-50,53-55H,21-23H2,1-6H3/b13-9+,14-10+/t28-,29-,38-,42-,43-,44+,45+,47-,48+/m1/s1", "smiles": "COc1cc(\\C=C\\C(=O)OC[C@H]2O[C@@H](Oc3c(OC)cc(cc3OC)[C@@H]4OC[C@@H]5[C@H]4CO[C@H]5c6cc(OC)c(O)c(OC)c6)[C@H](O)[C@@H](O)[C@@H]2OC(=O)\\C=C\\c7ccc(O)c(OC)c7)ccc1O"}, {"compound_id": 3250487, "pref_name": "2,4,6-TRIHYDROXYBENZOIC ACID", "inchikey": "IBHWREHFNDMRPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)", "smiles": "OC(=O)C1=C(O)C=C(O)C=C1O"}, {"compound_id": 3449327, "pref_name": "2,2-DICHLORO-1-ETHYL-3-METHYL-N-(4,4,4-TRIFLUOROBUTAN-2-YL)CYCLOPROPANECARBOXAMIDE", "inchikey": "MTNRPOZANBRVAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16Cl2F3NO/c1-4-9(7(3)11(9,12)13)8(18)17-6(2)5-10(14,15)16/h6-7H,4-5H2,1-3H3,(H,17,18)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)CC(F)(F)F"}, {"compound_id": 3260957, "pref_name": "C16 ALCOHOL, 6 EO, 3 PO", "inchikey": "PQLSNPRUHAQYDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H76O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-44-32-35(2)46-34-37(4)47-33-36(3)45-31-30-43-29-28-42-27-26-41-25-24-40-23-22-39-21-19-38/h35-38H,5-34H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCCOCC(OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3207329, "pref_name": "1',3'-DIHYDRO-5'-METHOXY-1',3',3'-TRIMETHYL-6-NITROSPIRO[2H-1-BENZOPYRAN-2,2'-[2H]INDOLE]", "inchikey": "YPVXHRMUYMHMIT-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N2O4/c1-19(2)16-12-15(25-4)6-7-17(16)21(3)20(19)10-9-13-11-14(22(23)24)5-8-18(13)26-20/h5-12H,1-4H3", "smiles": "O=[N+]([O-])C=1C=CC=2OC3(C=CC2C1)N(C4=CC=C(OC)C=C4C3(C)C)C"}, {"compound_id": 3460845, "pref_name": "2-CHLORO-5-(5-((5-(4-CHLOROPHENYL)-2-OXOFURAN-3(2H)-YLIDENE)METHYL)FURAN-2-YL)BENZOIC ACID", "inchikey": "FIKIFWWGHOWYTK-NTEUORMPSA-N", "inchi": "InChI=1S/C22H12Cl2O5/c23-15-4-1-12(2-5-15)20-11-14(22(27)29-20)9-16-6-8-19(28-16)13-3-7-18(24)17(10-13)21(25)26/h1-11H,(H,25,26)/b14-9+", "smiles": "OC(=O)c1cc(ccc1Cl)c2oc(\\C=C\\3/C=C(OC3=O)c4ccc(Cl)cc4)cc2"}, {"compound_id": 3436225, "pref_name": "2-IMINOTHIAZOLIDIN-4-ONE", "inchikey": "HYMJHROUVPWYNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2OS/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6)", "smiles": "N=C1NC(=O)CS1"}, {"compound_id": 3225067, "pref_name": "2-ETHYLHEXYL 4-BUTYL-10-ETHYL-4-[[2-[(2-ETHYLHEXYL)OXY]-2-OXOETHYL]THIO]-7-OXO-8-OXA-3,5-DITHIA-4-STANNATETRADECANOATE", "inchikey": "HHDNFMPQAVDNGA-UHFFFAOYSA-K", "inchi": "InChI=1/3C10H20O2S.C4H9.Sn/c3*1-3-5-6-9(4-2)7-12-10(11)8-13;1-3-4-2;/h3*9,13H,3-8H2,1-2H3;1,3-4H2,2H3;/q;;;;+3/p-3/rC34H66O6S3Sn/c1-8-15-19-29(12-5)23-38-32(35)26-41-44(22-18-11-4,42-27-33(36)39-24-30(13-6)20-16-9-2)43-28-34(37)40-25-31(14-7)21-17-10-3/h29-31H,8-28H2,1-7H3", "smiles": "O=C(OCC(CC)CCCC)CS[Sn](SCC(=O)OCC(CC)CCCC)(SCC(=O)OCC(CC)CCCC)CCCC"}, {"compound_id": 3248316, "pref_name": "ZALTIDINE", "inchikey": "GIMNAEMRNXUAQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N6S/c1-4-11-2-5(12-4)6-3-15-8(13-6)14-7(9)10/h2-3H,1H3,(H,11,12)(H4,9,10,13,14)", "smiles": "Cc1[nH]c(cn1)c2csc(N=C(N)N)n2"}, {"compound_id": 3432556, "pref_name": "FLUAZINAM", "inchikey": "UZCGKGPEKUCDTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3230558, "pref_name": "ETHYL ISOBUTYRATE", "inchikey": "WDAXFOBOLVPGLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3", "smiles": "CCOC(=O)C(C)C"}, {"compound_id": 3223316, "pref_name": "(1A,2\u00df,5A)-5-(1,1-DIMETHYLETHYL)-2-HYDROXYCYCLOHEXANECARBOXYLIC ACID", "inchikey": "PYEOMDZPPRSCOZ-CIUDSAMLSA-N", "inchi": "InChI=1/C11H20O3/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14/h7-9,12H,4-6H2,1-3H3,(H,13,14)", "smiles": "O=C(O)C1CC(CCC1O)C(C)(C)C"}, {"compound_id": 3230974, "pref_name": "3,5-DICHLORO-4-FLUOROANILINE", "inchikey": "NKTZSKQMAITPBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4Cl2FN/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2", "smiles": "FC1=C(Cl)C=C(N)C=C1Cl"}, {"compound_id": 3236100, "pref_name": "1,4-DIHYDROESTRADIOL 3-METHYL ETHER", "inchikey": "XFFZLECPCHQJIR-GFEQUFNTSA-N", "inchi": "InChI=1S/C19H28O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-18,20H,3,5-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1", "smiles": "COC1=CCC2=C(CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1"}, {"compound_id": 3214375, "pref_name": "1H-IMIDAZOLE, 2-PROPYL-", "inchikey": "MKBBSFGKFMQPPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2/c1-2-3-6-7-4-5-8-6/h4-5H,2-3H2,1H3,(H,7,8)", "smiles": "CCCc1ncc[nH]1"}, {"compound_id": 3209194, "pref_name": "NORHYOSCYAMINE", "inchikey": "ATKYNAZQGVYHIB-CBBWQLFWSA-N", "inchi": "InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12-,13+,14+,15-/m1/s1", "smiles": "c1ccc(cc1)[C@H](C(=O)O[C@H]2CC3NC(C2)CC3)CO"}, {"compound_id": 3202239, "pref_name": "TOTAL PENTABB", "inchikey": "DGTPXLZCUVCFEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H", "smiles": "Brc1ccc(cc1Br)c2cc(Br)c(Br)c(Br)c2;BrC1=CC=C(C=C1Br)C1=CC(Br)=C(Br)C(Br)=C1;C1=CC(=C(C=C1C2=CC(=C(C(=C2)Br)Br)Br)Br)Br"}, {"compound_id": 2128503, "pref_name": "TOPIROXOSTAT", "inchikey": "UBVZQGOVTLIHLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)", "smiles": "N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1"}, {"compound_id": 3429415, "pref_name": "N,1,2-TRIS(3,4-DICHLOROPHENYL)-5-HYDROXY-3-OXO-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBOXAMIDE ", "inchikey": "KFNUFTIZBUPDML-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H11Cl6N3O3/c23-13-4-1-10(7-16(13)26)29-20(32)19-21(33)30(11-2-5-14(24)17(27)8-11)31(22(19)34)12-3-6-15(25)18(28)9-12/h1-9,33H,(H,29,32)", "smiles": "OC1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N(N1c3ccc(Cl)c(Cl)c3)c4ccc(Cl)c(Cl)c4"}, {"compound_id": 3256577, "pref_name": "NICOTINE TARTRATE", "inchikey": "CDHPJPITFVZAHH-HNTPYOOUSA-N", "inchi": "InChI=1S/C17H15ClN2O3/c1-9(2)16(22)19-11-4-5-14(21)12(8-11)17-20-13-7-10(18)3-6-15(13)23-17/h3-7,9,20H,8H2,1-2H3/b17-12-,19-11-", "smiles": "CC(C)C(=O)NC1=CC(/C(=O)C=C1)=C/2Nc3cc(Cl)ccc3O2"}, {"compound_id": 3449591, "pref_name": "4-(1-CYANOPROPYLCARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "SVBXVRUSZHEHFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O4S/c1-4-7(5-11)12-9(15)8-6-14(2)13-10(8)18-19(3,16)17/h6-7H,4H2,1-3H3,(H,12,15)", "smiles": "CCC(NC(=O)c1cn(C)nc1OS(=O)(=O)C)C#N"}, {"compound_id": 3438640, "pref_name": "3-(2-(3-METHYL-5-PHENYL-1H-PYRAZOL-1-YL)-2-OXOETHYL)BENZO[D][1,2,3]TRIAZIN-4(3H)-ONE", "inchikey": "PANYQPBQJFEHFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N5O2/c1-13-11-17(14-7-3-2-4-8-14)24(21-13)18(25)12-23-19(26)15-9-5-6-10-16(15)20-22-23/h2-11H,12H2,1H3", "smiles": "Cc1cc(c2ccccc2)n(n1)C(=O)CN3N=Nc4ccccc4C3=O"}, {"compound_id": 3221200, "pref_name": "BROMOCRESOL", "inchikey": "MKNQNPYGAQGARI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5H2", "smiles": "Oc1ccc(CBr)cc1"}, {"compound_id": 3219911, "pref_name": "2-CHLORODIBENZ(B,E)OXEPIN-11(6H)-ONE", "inchikey": "KIEQOHOJVVIDNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClO2/c15-10-5-6-13-12(7-10)14(16)11-4-2-1-3-9(11)8-17-13/h1-7H,8H2", "smiles": "Clc1ccc2OCc3c(cccc3)C(=O)c2c1"}, {"compound_id": 2126751, "pref_name": "FLUPIRTINE", "inchikey": "JUUFBMODXQKSTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)", "smiles": "CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N"}, {"compound_id": 3211551, "pref_name": "CALCITONIN (PIG)", "inchikey": "FMPTWBWKJAJGSR-LJNLPFSOSA-N", "inchi": "InChI=1S/C159H234N46O45S3/c1-77(2)52-98(185-146(239)107(61-118(161)213)191-136(229)95(37-25-48-172-159(168)169)181-144(237)105(59-88-65-173-93-35-23-22-34-91(88)93)189-141(234)102(58-87-40-42-90(212)43-41-87)184-130(223)81(9)178-150(243)112(71-207)198-140(233)100(54-79(5)6)195-155(248)126(80(7)8)201-153(246)115(75-252)200-156(249)127(82(10)210)202-152(245)114(73-209)199-139(232)99(53-78(3)4)186-147(240)110(64-121(164)216)194-151(244)113(72-208)196-131(224)92(160)74-251)138(231)192-109(63-120(163)215)149(242)193-108(62-119(162)214)148(241)188-103(56-85-30-18-14-19-31-85)142(235)190-106(60-89-66-170-76-177-89)145(238)182-94(36-24-47-171-158(166)167)135(228)187-104(57-86-32-20-15-21-33-86)143(236)197-111(70-206)134(227)175-67-122(217)179-97(46-51-253-12)132(225)174-68-123(218)180-101(55-84-28-16-13-17-29-84)133(226)176-69-124(219)204-49-27-39-117(204)154(247)183-96(44-45-125(220)221)137(230)203-128(83(11)211)157(250)205-50-26-38-116(205)129(165)222/h13-23,28-35,40-43,65-66,76-83,92,94-117,126-128,173,206-212,251-252H,24-27,36-39,44-64,67-75,160H2,1-12H3,(H2,161,213)(H2,162,214)(H2,163,215)(H2,164,216)(H2,165,222)(H,170,177)(H,174,225)(H,175,227)(H,176,226)(H,178,243)(H,179,217)(H,180,218)(H,181,237)(H,182,238)(H,183,247)(H,184,223)(H,185,239)(H,186,240)(H,187,228)(H,188,241)(H,189,234)(H,190,235)(H,191,229)(H,192,231)(H,193,242)(H,194,244)(H,195,248)(H,196,224)(H,197,236)(H,198,233)(H,199,232)(H,200,249)(H,201,246)(H,202,245)(H,203,230)(H,220,221)(H4,166,167,171)(H4,168,169,172)/t81-,82+,83+,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,126-,127-,128-/m0/s1", "smiles": "CSCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc7ccccc7)C(=O)NCC(=O)N8CCC[C@H]8C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N9CCC[C@H]9C(N)=O"}, {"compound_id": 3258554, "pref_name": "(-)-ISOLONGIFOLENE", "inchikey": "CQUAYTJDLQBXCQ-NHYWBVRUSA-N", "inchi": "InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1", "smiles": "CC1(C)CCC=C2C(C)(C)C3CCC12C3"}, {"compound_id": 3220557, "pref_name": "2,2',3,4,4',5,5',6-OCTACHLOROBIPHENYL", "inchikey": "DCPDZFRGNJDWPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H", "smiles": "ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl"}, {"compound_id": 3460532, "pref_name": "N-(3-CHLOROPHENYL)-2-[(2-OXO-3-METHYL-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "ZMOKBNRSOPWHEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClN5O2S/c1-11-18(27)23-17-14-7-2-3-8-15(14)22-19(25(17)24-11)28-10-16(26)21-13-6-4-5-12(20)9-13/h2-9H,10H2,1H3,(H,21,26)", "smiles": "CC1=NN2C(=Nc3ccccc3C2=NC1=O)SCC(=O)Nc4cccc(Cl)c4"}, {"compound_id": 3201134, "pref_name": "N-(2,4-DIMETHYLPHENYL)FORMAMIDE", "inchikey": "JOFDPSBOUCXJCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11)", "smiles": "CC1=C(NC([H])=O)C=CC(C)=C1"}, {"compound_id": 3203452, "pref_name": "2,2-BIS(4-HYDROXYPHENYL)-1,1,1-TRICHLOROETHANE", "inchikey": "IUGDILGOLSSKNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H", "smiles": "Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl"}, {"compound_id": 3433769, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2,6-DIMETHYLPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)THIAZOLE", "inchikey": "JOYSUKRDCAXJMG-SMOVNBQISA-N", "inchi": "InChI=1S/C16H17ClN6O2S/c1-10-4-3-5-11(2)13(10)20-21-15(23(24)25)14-18-6-7-22(14)9-12-8-19-16(17)26-12/h3-5,8,18H,6-7,9H2,1-2H3/b15-14+,21-20+", "smiles": "Cc1cccc(C)c1N=N\\C(=C/2\\NCCN2Cc3cnc(Cl)s3)\\[N+](=O)[O-]"}, {"compound_id": 3221777, "pref_name": "2-METHYL-1-(METHYLPHENYLAMINO)-4,6-DI(P-TOLYL)PYRIDINIUM TETRAFLUOROBORATE", "inchikey": "VODSSAYJXXCWPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C27H27N2.BF4/c1-20-10-14-23(15-11-20)25-18-22(3)29(28(4)26-8-6-5-7-9-26)27(19-25)24-16-12-21(2)13-17-24;2-1(3,4)5/h5-19H,1-4H3;/q+1;-1", "smiles": "F[B-](F)(F)F.C=1C=CC(=CC1)N([N+]=2C(=CC(=CC2C)C3=CC=C(C=C3)C)C=4C=CC(=CC4)C)C"}, {"compound_id": 3231994, "pref_name": "N1-(TRIS(HYDROXYMETHYL))METHYL-4-NITRO-1,2-PHENYLENEDIAMINE", "inchikey": "PQJDXVDLMFCBQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O5/c11-8-3-7(13(17)18)1-2-9(8)12-10(4-14,5-15)6-16/h1-3,12,14-16H,4-6,11H2", "smiles": "Nc1c(NC(CO)(CO)CO)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3459369, "pref_name": "4-{6'-(6''-CHLOROCOUMARIN-3''-YL)-IMIDAZO-[2,1-B][1,3,4]THIADIAZOL-2'-YL}-3-P-TOLYLSYDNONE", "inchikey": "UZDZQSLUFCXTBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12ClN5O4S/c1-11-2-5-14(6-3-11)28-18(21(30)32-26-28)19-25-27-10-16(24-22(27)33-19)15-9-12-8-13(23)4-7-17(12)31-20(15)29/h2-10H,1H3", "smiles": "Cc1ccc(cc1)n2n[o+]c([O-])c2c3nn4cc(nc4s3)C5=Cc6cc(Cl)ccc6OC5=O"}, {"compound_id": 3211320, "pref_name": "FENCHYL ACETATE", "inchikey": "JUWUWIGZUVEFQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3", "smiles": "CC(=O)OC1C2(C)CCC(C2)C1(C)C"}, {"compound_id": 3260842, "pref_name": "OCTATRIENOIC ACID", "inchikey": "IAAPVNQZSBLWKH-ZQCKCTFASA-N", "inchi": "InChI=1S/C8H10O2/c1-2-3-4-5-6-7-8(9)10/h2-7H,1H3,(H,9,10)/b3-2-,5-4+,7-6+", "smiles": "CC=C/C=C/C=C/C(O)=O"}, {"compound_id": 3254405, "pref_name": "1,3,2-DIOXAPHOSPHORINANE, 2-[2,4-BIS(1,1-DIMETHYLETHYL)PHENOXY]-5,5-DIMETHYL-", "inchikey": "DLOCWLUOVMSSII-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31O3P/c1-17(2,3)14-9-10-16(15(11-14)18(4,5)6)22-23-20-12-19(7,8)13-21-23/h9-11H,12-13H2,1-8H3", "smiles": "CC(C)(C)c1cc(c(OP2OCC(C)(C)CO2)cc1)C(C)(C)C"}, {"compound_id": 2127766, "pref_name": "PF-03715455", "inchikey": "VGEXRDWWPSGZDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)", "smiles": "CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1"}, {"compound_id": 3233332, "pref_name": "1,2-ETHANEDIYL DIMETHYL PHTHALATE", "inchikey": "VMTRIKRTABFUOS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18O8/c1-25-17(21)13-7-3-5-9-15(13)19(23)27-11-12-28-20(24)16-10-6-4-8-14(16)18(22)26-2/h3-10H,11-12H2,1-2H3", "smiles": "O=C(OC)C=1C=CC=CC1C(=O)OCCOC(=O)C=2C=CC=CC2C(=O)OC"}, {"compound_id": 3447789, "pref_name": "2-(HEXADECYL)TETRAHYDROFURAN", "inchikey": "DHJJOPRVQLGFNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21-20/h20H,2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCC1CCCO1"}, {"compound_id": 2124714, "pref_name": "MYCOPHENOLIC ACID", "inchikey": "HPNSFSBZBAHARI-RUDMXATFSA-N", "inchi": "InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+", "smiles": "COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)O)C(=O)OC2"}, {"compound_id": 3446189, "pref_name": "5-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOLE-3-CARBOHYDRAZIDE", "inchikey": "SNUIZJUIIYFGJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN4O/c17-12-8-6-11(7-9-12)15-10-14(16(22)19-18)20-21(15)13-4-2-1-3-5-13/h1-10H,18H2,(H,19,22)", "smiles": "NNC(=O)c1cc(c2ccc(Cl)cc2)n(n1)c3ccccc3"}, {"compound_id": 3246728, "pref_name": "2-(CARBAMOYLOXY)ETHYL ETHYL (2-CYANOETHYL)PHOSPHONATE", "inchikey": "GNWOSSPXKVFSFR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15N2O5P/c1-2-14-16(12,7-3-4-9)15-6-5-13-8(10)11/h2-3,5-7H2,1H3,(H2,10,11)", "smiles": "N#CCCP(=O)(OCC)OCCOC(=O)N"}, {"compound_id": 3254143, "pref_name": "ETHYL-N2-DODECANOYL-L-ARGININATE HYDROCHLORIDE", "inchikey": "CUBZMGWLVMQKNE-LMOVPXPDSA-N", "inchi": "InChI=1S/C20H40N4O3/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23)/t17-/m0/s1", "smiles": "Cl.CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC"}, {"compound_id": 3219801, "pref_name": "DISODIUM 7-[(4-AMINOBENZOYL)AMINO]-4-HYDROXY-3-[[3-METHYL-4-[(3-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "FFFOLONLYOYQPD-UHFFFAOYSA-L", "inchi": "InChI=1/C30H24N6O8S2.2Na/c1-17-13-23(10-12-26(17)35-33-22-3-2-4-24(16-22)45(39,40)41)34-36-28-27(46(42,43)44)15-19-14-21(9-11-25(19)29(28)37)32-30(38)18-5-7-20(31)8-6-18;;/h2-16,37H,31H2,1H3,(H,32,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=CC(=C4)S(=O)(=O)[O-])C(=C3)C)C2O)S(=O)(=O)[O-])C5=CC=C(N)C=C5"}, {"compound_id": 3442068, "pref_name": "3-((3,5-DIMETHYLPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "DHWAIRAUMCLRGH-PFONDFGASA-N", "inchi": "InChI=1S/C16H19NO3/c1-9(2)17-8-13(18)14(16(17)20)15(19)12-6-10(3)5-11(4)7-12/h5-7,9,19H,8H2,1-4H3/b15-14-", "smiles": "CC(C)N1CC(=O)\\C(=C(\\O)/c2cc(C)cc(C)c2)\\C1=O"}, {"compound_id": 3253739, "pref_name": "BENZAMIDE, 3-IODO-", "inchikey": "HEMYUAPEXJWFCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6INO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)", "smiles": "NC(=O)c1cc(I)ccc1"}, {"compound_id": 3219423, "pref_name": "5-PHENYL-2-(PROP-2-YNYLAMINO)-4-OXAZOLONE", "inchikey": "WWTYGEPOGPVBJS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10N2O2/c1-2-8-13-12-14-11(15)10(16-12)9-6-4-3-5-7-9/h1,3-7,10H,8H2,(H,13,14,15)", "smiles": "O=C1N=C(OC1C=2C=CC=CC2)NCC#C"}, {"compound_id": 3205729, "pref_name": "2-(2-METHYLPHENOXY)-5-NITROBENZENESULPHONIC ACID", "inchikey": "FIBJEQINQFELMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO6S/c1-9-4-2-3-5-11(9)20-12-7-6-10(14(15)16)8-13(12)21(17,18)19/h2-8H,1H3,(H,17,18,19)", "smiles": "Cc1c(Oc2c(cc(cc2)[N+](=O)[O-])S(=O)(=O)O)cccc1"}, {"compound_id": 3427581, "pref_name": "3-{4-[5-(4-BROMO-PHENYL)-[1,2,4]OXADIAZOL-3-YLMETHOXY]-PHENYL}-2-ISOPROPOXY-PROPIONIC ACID ", "inchikey": "MIXWSSHLXAJWQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21BrN2O5/c1-13(2)28-18(21(25)26)11-14-3-9-17(10-4-14)27-12-19-23-20(29-24-19)15-5-7-16(22)8-6-15/h3-10,13,18H,11-12H2,1-2H3,(H,25,26)", "smiles": "CC(C)OC(Cc1ccc(OCc2noc(n2)c3ccc(Br)cc3)cc1)C(=O)O"}, {"compound_id": 3429992, "pref_name": "1-[2-(2-ETHOXY-6-FLUORO-PHENYL)-ETHYL]-3-THIAZOL-2-YL-THIOUREA ", "inchikey": "HULWVKFKDFHZQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16FN3OS2/c1-2-19-12-5-3-4-11(15)10(12)6-7-16-13(20)18-14-17-8-9-21-14/h3-5,8-9H,2,6-7H2,1H3,(H2,16,17,18,20)", "smiles": "CCOc1cccc(F)c1CCNC(=S)Nc2nccs2"}, {"compound_id": 3200922, "pref_name": "ECASTOLOL", "inchikey": "CGUIWXDBHIFQJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H33N3O6/c1-4-5-26(31)29-19-7-9-22(21(15-19)23-11-13-28-35-23)34-17-20(30)16-27-12-10-18-6-8-24(32-2)25(14-18)33-3/h6-9,11,13-15,20,27,30H,4-5,10,12,16-17H2,1-3H3,(H,29,31)", "smiles": "CCCC(=O)Nc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)c(c1)c3oncc3"}, {"compound_id": 3225197, "pref_name": "2,3-DICHLOROPYRAZINE", "inchikey": "MLCNOCRGSBCAGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Cl2N2/c5-3-4(6)8-2-1-7-3/h1-2H", "smiles": "Clc1c(Cl)nccn1"}, {"compound_id": 3210731, "pref_name": "2-BENZYL-5-METHYLPYRIDINE", "inchikey": "QCVFCEOANGWDQI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13N/c1-11-7-8-13(14-10-11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3", "smiles": "N=1C=C(C=CC1CC=2C=CC=CC2)C"}, {"compound_id": 3251510, "pref_name": "VINYL CHLOROFORMATE", "inchikey": "PQLFROTZSIMBKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3ClO2/c1-2-6-3(4)5/h2H,1H2", "smiles": "ClC(=O)OC=C"}, {"compound_id": 3200637, "pref_name": "3-PHENOXYBENZOYLGLYCINE", "inchikey": "IHTUCGBIFBJPEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO4/c17-14(18)10-16-15(19)11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9H,10H2,(H,16,19)(H,17,18)", "smiles": "c1ccc(cc1)Oc1cccc(c1)C(=NCC(=O)O)O"}, {"compound_id": 3250727, "pref_name": "1-BENZOYL-4-(1H-INDOL-3-YL)PIPERIDINE", "inchikey": "YTURLADWFKSLFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O/c23-20(16-6-2-1-3-7-16)22-12-10-15(11-13-22)18-14-21-19-9-5-4-8-17(18)19/h1-9,14-15,21H,10-13H2", "smiles": "O=C(N1CCC(CC1)c1c[nH]c2c1cccc2)c1ccccc1"}, {"compound_id": 3211029, "pref_name": "SODIUM DL-2-HYDROXYBUTYRATE", "inchikey": "AFENDNXGAFYKQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)", "smiles": "[Na+].CCC(O)C([O-])=O;CCC(O)C(O)=O"}, {"compound_id": 3444720, "pref_name": "N'-(1-(4-CHLOROPHENYL)ETHYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "FJXUUGVIVZHNES-LICLKQGHSA-N", "inchi": "InChI=1S/C14H12ClN3O/c1-10(11-2-4-13(15)5-3-11)17-18-14(19)12-6-8-16-9-7-12/h2-9H,1H3,(H,18,19)/b17-10+", "smiles": "C\\C(=N/NC(=O)c1ccncc1)\\c2ccc(Cl)cc2"}, {"compound_id": 3250169, "pref_name": "2-ISOBUTYL-5-METHOXYPHENOL", "inchikey": "HNUDORDYOZLYMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-8(2)6-9-4-5-10(13-3)7-11(9)12/h4-5,7-8,12H,6H2,1-3H3", "smiles": "COc1cc(O)c(CC(C)C)cc1"}, {"compound_id": 3248583, "pref_name": "O-(PROPYLTHIO)BENZENESULPHONAMIDE", "inchikey": "YUELPEBMYBAWNG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO2S2/c1-2-7-13-8-5-3-4-6-9(8)14(10,11)12/h3-6H,2,7H2,1H3,(H2,10,11,12)", "smiles": "O=S(=O)(N)C=1C=CC=CC1SCCC"}, {"compound_id": 3223879, "pref_name": "BETHOXAZIN", "inchikey": "NRAYWXLNSHEHQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO2S2/c13-16-6-5-14-12-11(16)10-7-8-3-1-2-4-9(8)15-10/h1-4,7H,5-6H2", "smiles": "O=S1CCON=C1c1cc2ccccc2s1"}, {"compound_id": 3196783, "pref_name": "3-(BUTOXY-2-HYDROXYPHENYL)ACRYLIC ACID", "inchikey": "VNTBTJVSUCNHAP-BQYQJAHWSA-N", "inchi": "InChI=1/C13H18O4/c1-2-3-10-17-13(16)9-5-4-6-11(13)7-8-12(14)15/h4-9,11,16H,2-3,10H2,1H3,(H,14,15)", "smiles": "O=C(O)C=CC1C=CC=CC1(O)OCCCC"}, {"compound_id": 3430524, "pref_name": "CORILAGIN", "inchikey": "TUSDEZXZIZRFGC-XIGLUPEJSA-N", "inchi": "InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1", "smiles": "O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3c4c(O)c(O)c(O)cc4C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c5cc(O)c(O)c(O)c5)O2"}, {"compound_id": 3459028, "pref_name": "1-(4-CHLOROPHENYL)ETHYLIDENE-4-PHENYLTHIOSEMICARBAZIDE", "inchikey": "APWYTJSHGGPJOA-WQRHYEAKSA-N", "inchi": "InChI=1S/C15H14ClN3S/c1-11(12-7-9-13(16)10-8-12)18-19-15(20)17-14-5-3-2-4-6-14/h2-10H,1H3,(H2,17,19,20)/b18-11-", "smiles": "C\\C(=N\\NC(=S)Nc1ccccc1)\\c2ccc(Cl)cc2"}, {"compound_id": 3442800, "pref_name": "CYANIDIN-3-GALACTOSIDE", "inchikey": "YTMNONATNXDQJF-IKMIHYQTSA-N", "inchi": "InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21?;/m1./s1", "smiles": "[Cl-].OC[C@H]1OC(Oc2cc3c(O)cc(O)cc3[o+]c2c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3457451, "pref_name": "1-PHENETHYL-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "AVBMZLDHGXRCLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19N7O2S/c32-23(26-12-10-16-5-2-1-3-6-16)29-18-8-9-20-19(13-18)22(28-15-27-20)34-24-31-30-21(33-24)17-7-4-11-25-14-17/h1-9,11,13-15H,10,12H2,(H2,26,29,32)", "smiles": "O=C(NCCc1ccccc1)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2"}, {"compound_id": 3429660, "pref_name": "IPROBENFOS", "inchikey": "FCOAHACKGGIURQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3", "smiles": "CC(C)OP(=O)(OC(C)C)SCc1ccccc1"}, {"compound_id": 3221195, "pref_name": "N-(2,6-DIMETHYLPHENYL)-2-PICOLINAMIDE", "inchikey": "SHZDEASIMRREIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h3-9H,1-2H3,(H,16,17)", "smiles": "Cc1cccc(C)c1NC(=O)c1ccccn1"}, {"compound_id": 3195486, "pref_name": "OCTYL ACETOACETATE", "inchikey": "IKYDDBGYKFPTGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-15-12(14)10-11(2)13/h3-10H2,1-2H3", "smiles": "CCCCCCCCOC(=O)CC(=O)C"}, {"compound_id": 3456916, "pref_name": "(E)-(1,3,4-OXADIAZOL-2-YL)(2-(M-TOLYLOXYMETHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "FDXAEOQBLLEZRX-HEHNFIMWSA-N", "inchi": "InChI=1S/C18H17N3O3/c1-13-6-5-8-15(10-13)23-11-14-7-3-4-9-16(14)17(21-22-2)18-20-19-12-24-18/h3-10,12H,11H2,1-2H3/b21-17+", "smiles": "CO\\N=C(\\c1ocnn1)/c2ccccc2COc3cccc(C)c3"}, {"compound_id": 3429008, "pref_name": "5,7-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YLAMINE ", "inchikey": "AFVGAHBUCVDPPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4/c19-17-16-15(13-7-3-1-4-8-13)11-22(18(16)21-12-20-17)14-9-5-2-6-10-14/h1-12H,(H2,19,20,21)", "smiles": "Nc1ncnc2c1c(cn2c3ccccc3)c4ccccc4"}, {"compound_id": 3257947, "pref_name": "TETRAMETHYLURIC ACID", "inchikey": "QGDOQULISIQFHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3", "smiles": "O=C1C2=C(N(C(=O)N1C)C)N(C(=O)N2C)C"}, {"compound_id": 3202939, "pref_name": "DIMETHYL HYDROGEN PHOSPHITE", "inchikey": "HZCDANOFLILNSA-UHFFFAOYSA-N", "inchi": "InChI=1/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3", "smiles": "O=P(OC)OC"}, {"compound_id": 2125027, "pref_name": "POTASSIUM CHLORIDE", "inchikey": "WCUXLLCKKVVCTQ-UHFFFAOYSA-M", "inchi": "InChI=1S/ClH.K/h1H;/q;+1/p-1", "smiles": "[Cl-].[K+]"}, {"compound_id": 3459821, "pref_name": "5-(4-METHOXYPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "RBEXSHMZPHLMFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O3/c1-22-14-8-4-12(5-9-14)16-10-15(17-18-16)11-2-6-13(7-3-11)19(20)21/h2-9,16,18H,10H2,1H3", "smiles": "COc1ccc(cc1)C2CC(=NN2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3229364, "pref_name": "3-(TERT-BUTYL)-6-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE, SODIUM SALT", "inchikey": "BTCXXVGZPUQJBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2O2.Na/c1-6-5-7(12)11(8(13)10-6)9(2,3)4;/h5H,1-4H3,(H,10,13);/q;+1", "smiles": "[Na+].CC1=CC(=O)N(C(=O)N1)C(C)(C)C"}, {"compound_id": 3458055, "pref_name": "5-[4'-(4H-1,2,4-TRIAZOL-1-YL-METHYL)BIPHENYL-2-YL]-1HTETRAZOLE", "inchikey": "NVAZWSFIPRZUMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N7/c1-2-4-15(16-19-21-22-20-16)14(3-1)13-7-5-12(6-8-13)9-23-11-17-10-18-23/h1-8,10-11H,9H2,(H,19,20,21,22)", "smiles": "C(c1ccc(cc1)c2ccccc2c3nnn[nH]3)n4cncn4"}, {"compound_id": 3433927, "pref_name": "(E)-4-OXO-4-PROPOXYBUT-2-ENYL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE", "inchikey": "AUDYUMYORABQGR-ONEGZZNKSA-N", "inchi": "InChI=1S/C21H17ClF3NO7/c1-2-9-31-19(27)4-3-10-32-20(28)15-12-14(6-7-17(15)26(29)30)33-18-8-5-13(11-16(18)22)21(23,24)25/h3-8,11-12H,2,9-10H2,1H3/b4-3+", "smiles": "CCCOC(=O)\\C=C\\COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3238944, "pref_name": "DIMETHYL AMINOMALONATE HYDROCHLORIDE", "inchikey": "QWNDKNJSEWOEDM-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9NO4.ClH/c1-9-4(7)3(6)5(8)10-2;/h3H,6H2,1-2H3;1H", "smiles": "Cl.O=C(OC)C(N)C(=O)OC"}, {"compound_id": 3239299, "pref_name": "2-[(4-AMINO-2,5-DIMETHOXYPHENYL)AZO]-3-OXO-N-PHENYLBUTYRAMIDE", "inchikey": "VXBVFMRXFGMBHL-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N4O4/c1-11(23)17(18(24)20-12-7-5-4-6-8-12)22-21-14-10-15(25-2)13(19)9-16(14)26-3/h4-10,17H,19H2,1-3H3,(H,20,24)", "smiles": "O=C(NC=1C=CC=CC1)C(N=NC=2C=C(OC)C(N)=CC2OC)C(=O)C"}, {"compound_id": 3225211, "pref_name": "BETA-METHYL-EPSILON-CAPROLACTONE", "inchikey": "CHXLFXLPKLZALY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-6-3-2-4-9-7(8)5-6/h6H,2-5H2,1H3", "smiles": "CC1CCCOC(=O)C1"}, {"compound_id": 3212457, "pref_name": "N1 C17 ALKANOLAMIDE", "inchikey": "GCCFMSAXQJECNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20-17-18-21/h21H,2-18H2,1H3,(H,20,22)", "smiles": "OCCNC(CCCCCCCCCCCCCCCC)=O"}, {"compound_id": 3436733, "pref_name": "N'-(3-CHLOROBENZYLIDENE)BENZOHYDRAZIDE", "inchikey": "ISYSUJPWVBUSQX-MHWRWJLKSA-N", "inchi": "InChI=1S/C14H11ClN2O/c15-13-8-4-5-11(9-13)10-16-17-14(18)12-6-2-1-3-7-12/h1-10H,(H,17,18)/b16-10+", "smiles": "Clc1cccc(\\C=N\\NC(=O)c2ccccc2)c1"}, {"compound_id": 3452985, "pref_name": "N-(6-NITRO-BENZOTHIAZOL-2-YL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "WTDSVUHKSRUITM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11N5O6S2/c26-16(22-19-21-13-6-5-11(25(28)29)8-15(13)33-19)9-32-20-24-23-17(31-20)12-7-10-3-1-2-4-14(10)30-18(12)27/h1-8H,9H2,(H,21,22,26)", "smiles": "[O-][N+](=O)c1ccc2nc(NC(=O)CSc3oc(nn3)C4=Cc5ccccc5OC4=O)sc2c1"}, {"compound_id": 2125412, "pref_name": "TEMSIROLIMUS", "inchikey": "CBPNZQVSJQDFBE-FUXHJELOSA-N", "inchi": "InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1", "smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C"}, {"compound_id": 3238077, "pref_name": "SODIUM GLYCINATE", "inchikey": "WUWHFEHKUQVYLF-UHFFFAOYSA-M", "inchi": "InChI=1/C2H5NO2.Na/c3-1-2(4)5;/h1,3H2,(H,4,5);/q;+1/p-1", "smiles": "[Na+].NCC(=O)[O-]"}, {"compound_id": 3200611, "pref_name": "A-(2-METHYLPROPYLIDENE)PYRIDINE-2-ACETONITRILE", "inchikey": "CACVYMFWMKRDPI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2/c1-9(2)7-10(8-12)11-5-3-4-6-13-11/h3-7,9H,1-2H3", "smiles": "N#CC(=CC(C)C)C1=NC=CC=C1"}, {"compound_id": 3255895, "pref_name": "RUTHENIUM", "inchikey": "KJTLSVCANCCWHF-UHFFFAOYSA-N", "inchi": "InChI=1S/Ru", "smiles": "[Ru]"}, {"compound_id": 3199114, "pref_name": "CARBONOCHLORIDIC ACID, 2,2,2-TRICHLOROETHYL ESTER", "inchikey": "LJCZNYWLQZZIOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2Cl4O2/c4-2(8)9-1-3(5,6)7/h1H2", "smiles": "ClC(=O)OCC(Cl)(Cl)Cl"}, {"compound_id": 3447723, "pref_name": "3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENOXY)-N-(2,4-DIFLUOROPHENYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "VTLNNNAOOHSRQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11ClF5N3O2/c1-27-8-11(16(28)25-15-5-2-9(20)6-14(15)21)17(26-27)29-10-3-4-13(19)12(7-10)18(22,23)24/h2-8H,1H3,(H,25,28)", "smiles": "Cn1cc(C(=O)Nc2ccc(F)cc2F)c(Oc3ccc(Cl)c(c3)C(F)(F)F)n1"}, {"compound_id": 3242896, "pref_name": "DIHYDRO-1,3,2-DIOXATHIOLO(1,3,2)DIOXATHIOLE 2,2,5,5-TETRAOXIDE", "inchikey": "DMDFIBXFFILRPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2O8S2/c3-11(4)7-1-2(9-11)10-12(5,6)8-1/h1-2H/t1-,2-", "smiles": "O=S1(=O)OC2OS(=O)(=O)OC2O1"}, {"compound_id": 3193053, "pref_name": "(4-(1,1-DIMETHYLETHYL)CYCLOHEXYL)METHYL ISOBUTYRATE", "inchikey": "AHSZRWXANYELKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O2/c1-11(2)14(16)17-10-12-6-8-13(9-7-12)15(3,4)5/h11-13H,6-10H2,1-5H3/t12-,13+", "smiles": "CC(C)C(=O)OCC1CCC(CC1)C(C)(C)C"}, {"compound_id": 3438833, "pref_name": "5-OXO-2,4,5,6-TETRAHYDRO-1H-THIOPYRANO[3,4-C]QUINOLINE-9-CARBOXYLIC ACID", "inchikey": "UVPWINRBIMVYIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3S/c15-12-10-6-18-4-3-8(10)9-5-7(13(16)17)1-2-11(9)14-12/h1-2,5H,3-4,6H2,(H,14,15)(H,16,17)", "smiles": "OC(=O)c1ccc2NC(=O)C3=C(CCSC3)c2c1"}, {"compound_id": 3435333, "pref_name": "(3-NITROBENZYLIDENE)(2,4,5-TRICHLOROPHENYL)AMINE", "inchikey": "IBYKVXQNDIEBCR-REZTVBANSA-N", "inchi": "InChI=1S/C13H7Cl3N2O2/c14-10-5-12(16)13(6-11(10)15)17-7-8-2-1-3-9(4-8)18(19)20/h1-7H/b17-7+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\c2cc(Cl)c(Cl)cc2Cl)c1"}, {"compound_id": 3197090, "pref_name": "BOSTRYCIN", "inchikey": "ZQNOLGRKZRDRQO-OAGGEKHMSA-N", "inchi": "InChI=1S/C16H16O8/c1-16(23)4-5-8(14(21)15(16)22)13(20)9-6(17)3-7(24-2)12(19)10(9)11(5)18/h3,14-15,18,20-23H,4H2,1-2H3/t14-,15-,16+/m1/s1", "smiles": "C[C@@]1(CC2=C(C3=C(C(=O)C=C(C3=O)OC)C(=C2[C@H]([C@H]1O)O)O)O)O"}, {"compound_id": 3447638, "pref_name": "19-DEACETYLTEUSCORODOL", "inchikey": "GPCCAACYXZNGCX-QPMVFHCKSA-N", "inchi": "InChI=1S/C20H26O7/c1-11-4-17(24)20(10-22)13(8-21)5-14(23)6-16(20)19(11)7-15(27-18(19)25)12-2-3-26-9-12/h2-3,5,9,11,14-17,21-24H,4,6-8,10H2,1H3/t11-,14-,15+,16-,17-,19-,20+/m1/s1", "smiles": "C[C@@H]1C[C@@H](O)[C@]2(CO)[C@H](C[C@H](O)C=C2CO)[C@@]13C[C@H](OC3=O)c4cocc4"}, {"compound_id": 3205154, "pref_name": "ETHER, P-NITROPHENYL 2,4,5-TRICHLOROPHENYL", "inchikey": "AKQJUFWAKHZMIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl3NO3/c13-9-5-11(15)12(6-10(9)14)19-8-3-1-7(2-4-8)16(17)18/h1-6H", "smiles": "[O-][N+](=O)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1"}, {"compound_id": 3458820, "pref_name": "(E)-N'-(3-CHLOROBENZYLIDENE)-2-HYDROXY-4-METHYLBENZOHYDRAZIDE", "inchikey": "PVTHXULCSKDPTC-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H13ClN2O2/c1-10-5-6-13(14(19)7-10)15(20)18-17-9-11-3-2-4-12(16)8-11/h2-9,19H,1H3,(H,18,20)/b17-9+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2cccc(Cl)c2)c(O)c1"}, {"compound_id": 3456383, "pref_name": "SWIETENINE PP", "inchikey": "DBQGNQJBIQYHIE-GAJAGNJQSA-N", "inchi": "InChI=1S/C32H40O11/c1-8-14(2)27(37)43-25-16-11-15-18(32(6,24(16)36)23(30(25,3)4)22(35)29(39)40-7)9-10-31(5)19(15)13-21(34)41-26(31)17-12-20(33)42-28(17)38/h8,11-12,16,18-20,22-23,25-26,33,35H,9-10,13H2,1-7H3/b14-8+/t16-,18+,19+,20?,22-,23+,25-,26+,31-,32-/m1/s1", "smiles": "COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)\\C(=C\\C)\\C)[C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4C5=CC(O)OC5=O)[C@@]1(C)C2=O"}, {"compound_id": 3256953, "pref_name": "2-[(4-HYDROXY-1-NAPHTHYL)AZO]-3,5-DINITROBENZENESULPHONIC ACID", "inchikey": "CAPWUCGVRLIQOU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H10N4O8S/c21-14-6-5-12(10-3-1-2-4-11(10)14)17-18-16-13(20(24)25)7-9(19(22)23)8-15(16)29(26,27)28/h1-8,21H,(H,26,27,28)", "smiles": "O=[N+]([O-])C=1C=C(C(N=NC2=CC=C(O)C=3C=CC=CC23)=C(C1)S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3252884, "pref_name": "C.I. DISPERSE RED 19", "inchikey": "GHDZRIQTRDZCMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4O4/c21-11-9-19(10-12-22)15-5-1-13(2-6-15)17-18-14-3-7-16(8-4-14)20(23)24/h1-8,21-22H,9-12H2/b18-17+", "smiles": "OCCN(CCO)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3260243, "pref_name": "BENZYL 3-METHYLBUTANOATE", "inchikey": "HVJKZICIMIWFCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(C)CC(=O)OCc1ccccc1"}, {"compound_id": 3452099, "pref_name": "2-(3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)-3-(3-MERCAPTO-5-(PHENOXYMETHYL)-4H-1,2,4-TRIAZOL-4-YL)THIAZOLIDIN-4-ONE", "inchikey": "RHINEXBVBTZPFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17FN6O2S2/c22-14-8-6-13(7-9-14)19-16(10-23-25-19)20-28(18(29)12-32-20)27-17(24-26-21(27)31)11-30-15-4-2-1-3-5-15/h1-10,20H,11-12H2,(H,23,25)(H,26,31)", "smiles": "Fc1ccc(cc1)c2n[nH]cc2C3SCC(=O)N3n4c(S)nnc4COc5ccccc5"}, {"compound_id": 3443166, "pref_name": "4-(3,4-DIMETHOXYBENZYLIDENEAMINO)-3-HYDROXYNAPHTHALENE-1-SULFONIC ACID", "inchikey": "CLVCEXBVMHEDHD-RGVLZGJSSA-N", "inchi": "InChI=1S/C19H17NO6S/c1-25-16-8-7-12(9-17(16)26-2)11-20-19-14-6-4-3-5-13(14)18(10-15(19)21)27(22,23)24/h3-11,21H,1-2H3,(H,22,23,24)/b20-11+", "smiles": "COc1ccc(\\C=N\\c2c(O)cc(c3ccccc23)S(=O)(=O)O)cc1OC"}, {"compound_id": 3210536, "pref_name": "2-PROPENYL 3,5,5-TRIMETHYL-HEXANOATE.", "inchikey": "NSXNWIWVNIJLHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-6-7-14-11(13)8-10(2)9-12(3,4)5/h6,10H,1,7-9H2,2-5H3", "smiles": "CC(CC(=O)OCC=C)CC(C)(C)C"}, {"compound_id": 3232131, "pref_name": "5-ETHYL-5-(2-METHYLBUTYL)-1,3-BIS(OXIRANYLMETHYL)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "DQAHCWJRTIMIAN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26N2O4/c1-4-11(3)6-16(5-2)14(19)17(7-12-9-21-12)15(20)18(16)8-13-10-22-13/h11-13H,4-10H2,1-3H3", "smiles": "O=C1N(C(=O)C(N1CC2OC2)(CC)CC(C)CC)CC3OC3"}, {"compound_id": 3228104, "pref_name": "N-(2-ETHYLHEXYL)-3-OXOBUTYRAMIDE", "inchikey": "FVFRXXNXIQJSEB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23NO2/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14/h11H,4-9H2,1-3H3,(H,13,15)", "smiles": "O=C(NCC(CC)CCCC)CC(=O)C"}, {"compound_id": 3201089, "pref_name": "2,3,5,6-TETRABROMO-P-XYLENE-A,A'-DIYL DIACETATE", "inchikey": "FMEBTGCETGEFTE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10Br4O4/c1-5(17)19-3-7-9(13)11(15)8(4-20-6(2)18)12(16)10(7)14/h3-4H2,1-2H3", "smiles": "O=C(OCC1=C(Br)C(Br)=C(C(Br)=C1Br)COC(=O)C)C"}, {"compound_id": 3225393, "pref_name": "11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-PALMITATE", "inchikey": "YNVPFGZVMSQKIC-CUUJIVLRSA-N", "inchi": "InChI=1/C37H58O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(41)43-26-32(40)37(42)23-21-30-29-19-18-27-24-28(38)20-22-35(27,2)34(29)31(39)25-36(30,37)3/h20,22,24,29-31,34,39,42H,4-19,21,23,25-26H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)COC(=O)CCCCCCCCCCCCCCC)C4(C)CC(O)C32)C"}, {"compound_id": 3195727, "pref_name": "1,6,10,14-HEXADECATETRAEN-3-OL, 3,7,11,15-TETRAMETHYL-, (6E,10E)-", "inchikey": "IQDXAJNQKSIPGB-HQSZAHFGSA-N", "inchi": "InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)(O)C=C"}, {"compound_id": 3228586, "pref_name": "2-(DIBUTYLAMINO)ETHYL METHACRYLATE", "inchikey": "UATUCIKYJLUTBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H27NO2/c1-5-7-9-15(10-8-6-2)11-12-17-14(16)13(3)4/h3,5-12H2,1-2,4H3", "smiles": "CCCCN(CCCC)CCOC(=O)C(=C)C"}, {"compound_id": 3227382, "pref_name": "8Z-DECENE-4,6-DIYNOIC ACID", "inchikey": "CKFUQXLAOJQWNI-IHWYPQMZSA-N", "smiles": "CC=CC#CC#CCCC(=O)O"}, {"compound_id": 3193863, "pref_name": "5-CHLORO-2-(1-HYDROXYBUTYL)-3-[[4-[2-(2H-TETRAZOL-5-YL)PHENYL]PHENYL]METHYL]IMIDAZOLE-4-CARBALDEHYDE", "inchikey": "KMCNHKMBFGXFMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN6O2/c1-2-5-19(31)22-24-20(23)18(13-30)29(22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-25-27-28-26-21/h3-4,6-11,13,19,31H,2,5,12H2,1H3,(H,25,26,27,28)", "smiles": "CCCC(c1nc(c(C=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)Cl)O"}, {"compound_id": 3445163, "pref_name": "(2S)-5-AMINO-2-(2,3,4,5-TETRAACETOXY-6-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYLOXY)HEXYLIDENEAMINO)PENTANOIC ACID", "inchikey": "JPVXDKLKRMYQRP-SOAURICSSA-N", "inchi": "InChI=1S/C33H42N2O13/c1-18(23-9-10-25-15-26(43-6)12-11-24(25)14-23)33(42)44-17-29(46-20(3)37)31(48-22(5)39)30(47-21(4)38)28(45-19(2)36)16-35-27(32(40)41)8-7-13-34/h9-12,14-16,18,27-31H,7-8,13,17,34H2,1-6H3,(H,40,41)/b35-16+/t18?,27-,28?,29?,30?,31?/m0/s1", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)\\C=N\\[C@@H](CCCN)C(=O)O"}, {"compound_id": 3432199, "pref_name": "(4-(3,4-DIMETHOXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)(PHENYL)METHANONE ", "inchikey": "SYSZABOMWWCLJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3S/c1-12-17(19(23)13-7-5-4-6-8-13)18(22-20(26)21-12)14-9-10-15(24-2)16(11-14)25-3/h4-11,18H,1-3H3,(H2,21,22,26)", "smiles": "COc1ccc(cc1OC)C2NC(=NC(=C2C(=O)c3ccccc3)C)S"}, {"compound_id": 3426605, "pref_name": "N-ETHYLMALEIMIDE", "inchikey": "HDFGOPSGAURCEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3", "smiles": "CCN1C(=O)C=CC1=O"}, {"compound_id": 3440376, "pref_name": "(2-CHLORO-4-ETHANESULFONYL-3-ETHOXY-PHENYL)-(3-HYDROXY-2-ISOPROPYL-5-METHYL-3H-IMIDAZOL-4-YL)-METHANONE", "inchikey": "DLEGFAAXKJKAHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23ClN2O5S/c1-6-26-17-13(27(24,25)7-2)9-8-12(14(17)19)16(22)15-11(5)20-18(10(3)4)21(15)23/h8-10,23H,6-7H2,1-5H3", "smiles": "CCOc1c(Cl)c(ccc1S(=O)(=O)CC)C(=O)c2c(C)nc(C(C)C)n2O"}, {"compound_id": 3255737, "pref_name": "METHYL 1-NAPHTHALENEACETATE", "inchikey": "YGGXZTQSGNFKPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c1-15-13(14)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3", "smiles": "COC(=O)Cc1c2ccccc2ccc1"}, {"compound_id": 3226808, "pref_name": "OVALENE", "inchikey": "LSQODMMMSXHVCN-UHFFFAOYSA-N", "inchi": "InChI=1/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H", "smiles": "C1=CC2=CC=C3C=C4C=CC5=CC=C6C=CC7=CC8=CC=C1C=9C2=C3C=%10C4=C5C6=C7C%10C89"}, {"compound_id": 3239045, "pref_name": "1,3-DIAZASPIRO[4.5]DECANE-2,4-DIONE", "inchikey": "NERNEXMEYQFFHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O2/c11-6-8(10-7(12)9-6)4-2-1-3-5-8/h1-5H2,(H2,9,10,11,12)", "smiles": "O=C1NC(=O)C2(CCCCC2)N1"}, {"compound_id": 3213370, "pref_name": "INDANESTROL", "inchikey": "UVOBXMBJOYYZST-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,15,18-20H,3H2,1-2H3", "smiles": "CCC1C(C(C)c2cc(O)ccc12)c3ccc(O)cc3"}, {"compound_id": 3241185, "pref_name": "ID 690", "inchikey": "AZVBJJDUDXZLTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3", "smiles": "CN1c2ccc(cc2C(=NCC1=O)c1ccccc1Cl)[N+]([O-])=O"}, {"compound_id": 3232245, "pref_name": "FUPRAZOLE", "inchikey": "HMTJIKVWJRSKMY-UXBLZVDNSA-N", "inchi": "InChI=1S/C28H30N4O2/c33-26(27-13-7-21-34-27)14-16-32-25-12-5-4-11-24(25)29-28(32)22-31-19-17-30(18-20-31)15-6-10-23-8-2-1-3-9-23/h1-13,21H,14-20,22H2/b10-6+", "smiles": "O=C(CCn1c(CN2CCN(C/C=C/c3ccccc3)CC2)nc2c1cccc2)c1ccco1"}, {"compound_id": 3205307, "pref_name": "3,5-DIMETHYLHEXAN-3-OL", "inchikey": "INMGJWCKWKKMPN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-5-8(4,9)6-7(2)3/h7,9H,5-6H2,1-4H3", "smiles": "OC(C)(CC)CC(C)C"}, {"compound_id": 3215257, "pref_name": "2-(2-HYDROXYPHENYL)ACETAMIDE", "inchikey": "NPEGHCREQHYERS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c9-8(11)5-6-3-1-2-4-7(6)10/h1-4,10H,5H2,(H2,9,11)", "smiles": "NC(=O)Cc1c(O)cccc1"}, {"compound_id": 3445867, "pref_name": "2-PHENYL-7-(4-SULFAMOYLPHENYLAMINO)QUINOLINE-4-CARBOXYLIC ACID", "inchikey": "POKIJTCCVMDUFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N3O4S/c23-30(28,29)17-9-6-15(7-10-17)24-16-8-11-18-19(22(26)27)13-20(25-21(18)12-16)14-4-2-1-3-5-14/h1-13,24H,(H,26,27)(H2,23,28,29)", "smiles": "NS(=O)(=O)c1ccc(Nc2ccc3c(cc(nc3c2)c4ccccc4)C(=O)O)cc1"}, {"compound_id": 3246069, "pref_name": "PHENOL, O-MERCAPTO- (6CI,7CI,8CI)", "inchikey": "VMKYTRPNOVFCGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H", "smiles": "Oc1ccccc1S"}, {"compound_id": 3221628, "pref_name": "2-METHYL-1,4-PHENYLENE BIS{4-[3-(ACRYLOYLOXY)PROPOXY]BENZOATE}", "inchikey": "ISSYGWIDLYOJEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H32O10/c1-4-30(34)40-20-6-18-38-26-12-8-24(9-13-26)32(36)42-28-16-17-29(23(3)22-28)43-33(37)25-10-14-27(15-11-25)39-19-7-21-41-31(35)5-2/h4-5,8-17,22H,1-2,6-7,18-21H2,3H3", "smiles": "Cc1cc(OC(=O)c2ccc(OCCCOC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCCCOC(=O)C=C)cc1"}, {"compound_id": 3444854, "pref_name": "3-(2-CHLOROPHENYL)-4-(4-(HEXYLOXY)PHENYL)-4H-1,2,4-TRIAZOLE", "inchikey": "GHTNWKLLMZDRTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O/c1-2-3-4-7-14-25-17-12-10-16(11-13-17)24-15-22-23-20(24)18-8-5-6-9-19(18)21/h5-6,8-13,15H,2-4,7,14H2,1H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2c3ccccc3Cl"}, {"compound_id": 3195831, "pref_name": "C11-DATS", "inchikey": "HEVBZFSGAUNHRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O3S/c1-3-4-5-6-7-14-9-8-13(2)16-11-10-15(12-17(14)16)21(18,19)20/h10-14H,3-9H2,1-2H3,(H,18,19,20)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2C)CCCCCC"}, {"compound_id": 3255034, "pref_name": "NOPOL", "inchikey": "ROKSAUSPJGWCSM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3", "smiles": "CC1(C)C2CC=C(CCO)C1C2"}, {"compound_id": 3427134, "pref_name": "3-(4-HYDROXYPHENYL)-2-[(PYRROLIDINIUM-2-YLCARBONYL)AMINO]PROPANOATE ", "inchikey": "OIDKVWTWGDWMHY-RYUDHWBXSA-N", "inchi": "InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1", "smiles": "OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2"}, {"compound_id": 3430685, "pref_name": "3-(2-(HYDROXYIMINO)-2-(4-METHOXYPHENYL)ETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "LCPAZPQJGMQMSF-QQTULTPQSA-N", "inchi": "InChI=1S/C24H19NO5/c1-28-18-13-11-16(12-14-18)20(25-27)15-29-24-22(26)19-9-5-6-10-21(19)30-23(24)17-7-3-2-4-8-17/h2-14,27H,15H2,1H3/b25-20-", "smiles": "COc1ccc(cc1)\\C(=N/O)\\COC2=C(Oc3ccccc3C2=O)c4ccccc4"}, {"compound_id": 3430201, "pref_name": "2-(2-(4-CHLOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "NAGDMFHEIIYSPD-BSYVCWPDSA-N", "inchi": "InChI=1S/C20H20ClN3OS/c1-3-14-4-8-16(9-5-14)22-19(25)12-18-13-26-20(24(18)2)23-17-10-6-15(21)7-11-17/h4-11,13H,3,12H2,1-2H3,(H,22,25)/b23-20+", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N\\c3ccc(Cl)cc3)\\N2C)cc1"}, {"compound_id": 3441530, "pref_name": "6-(4-CHLOROPHENYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "AIUSAKAQEJOSHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClN4S2/c12-6-1-3-7(4-2-6)14-11-15-9-8(5-13-16-9)10(17)18-11/h1-5H,(H2,13,14,15,16)", "smiles": "Clc1ccc(NC2=Nc3[nH]ncc3C(=S)S2)cc1"}, {"compound_id": 2320147, "pref_name": "HALOFANTRINE", "inchikey": "FOHHNHSLJDZUGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3", "smiles": "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12"}, {"compound_id": 3449134, "pref_name": "1-(2-CHLOROPHENYL)-6-METHYL-3-(5-(PHENYLAMINO)-1,3,4-OXADIAZOL-2-YL)PYRIDAZIN-4(1H)-ONE", "inchikey": "VSMLTCONEKXHTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClN5O2/c1-12-11-16(26)17(24-25(12)15-10-6-5-9-14(15)20)18-22-23-19(27-18)21-13-7-3-2-4-8-13/h2-11H,1H3,(H,21,23)", "smiles": "CC1=CC(=O)C(=NN1c2ccccc2Cl)c3oc(Nc4ccccc4)nn3"}, {"compound_id": 3201614, "pref_name": "9H-CARBAZOLE-3,6-DIAMINE", "inchikey": "YCZUWQOJQGCZKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,15H,13-14H2", "smiles": "Nc1cc2c([nH]c3c2cc(N)cc3)cc1"}, {"compound_id": 3221906, "pref_name": "(2E)-1,3-DICHLORO-2-BUTENE", "inchikey": "WLIADPFXSACYLS-DUXPYHPUSA-N", "inchi": "InChI=1S/C4H6Cl2/c1-4(6)2-3-5/h2H,3H2,1H3/b4-2+", "smiles": "CC(Cl)=C/CCl"}, {"compound_id": 3460944, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-(((2-(PIPERIDIN-1-YL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YL)OXY)METHYL)PHENYL)ACRYLATE ", "inchikey": "XKTYJNIJAHKDAA-SAPNQHFASA-N", "inchi": "InChI=1S/C22H24F3N3O4/c1-30-14-17(20(29)31-2)16-9-5-4-8-15(16)13-32-19-12-18(22(23,24)25)26-21(27-19)28-10-6-3-7-11-28/h4-5,8-9,12,14H,3,6-7,10-11,13H2,1-2H3/b17-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(n2)N3CCCCC3)C(F)(F)F"}, {"compound_id": 3437986, "pref_name": "5-(5-CHLORO-3-METHYL-1-PHENYLPYRAZOL-4-YL)METHYLENE-2-MERCAPTO-4,6-PYRIMIDINEDIONE", "inchikey": "MGCNPMMGIVDMML-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN4O2S/c1-10-12(14(18)22(19-10)11-7-5-4-6-8-11)9-13-15(23)20(2)17(25)21(3)16(13)24/h4-9H,1-3H3", "smiles": "CN1C(=S)N(C)C(=O)C(=Cc2c(C)nn(c2Cl)c3ccccc3)C1=O"}, {"compound_id": 3250498, "pref_name": "BENZENESULFONAMIDE, 4-AMINO-N,N-DIMETHYL-", "inchikey": "BABGMPQXLCJMSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3", "smiles": "CN(C)S(=O)(=O)C1=CC=C(N)C=C1"}, {"compound_id": 3218063, "pref_name": "BUCAINIDE", "inchikey": "WRNQYBXJRPAGNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35N3/c1-4-5-6-10-13-23-14-16-24(17-15-23)21(22-18-19(2)3)20-11-8-7-9-12-20/h7-9,11-12,19H,4-6,10,13-18H2,1-3H3", "smiles": "CCCCCCN1CCN(CC1)C(=NCC(C)C)c2ccccc2"}, {"compound_id": 2124044, "pref_name": "FLUVOXAMINE MALEATE", "inchikey": "LFMYNZPAVPMEGP-PIDGMYBPSA-N", "inchi": "InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-", "smiles": "COCCCC/C(=N\\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3435426, "pref_name": "N-(4-CHLORO-2-METHYL-6-(2-(3-(TRIFLUOROMETHYL)BENZYL)HYDRAZINECARBONYL)PHENYL)PIVALAMIDE", "inchikey": "YHJRKWAYKYOMRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClF3N3O2/c1-12-8-15(22)10-16(17(12)27-19(30)20(2,3)4)18(29)28-26-11-13-6-5-7-14(9-13)21(23,24)25/h5-10,26H,11H2,1-4H3,(H,27,30)(H,28,29)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2cccc(c2)C(F)(F)F)c1NC(=O)C(C)(C)C"}, {"compound_id": 3204913, "pref_name": "2,3,4,9-TETRACHLORODIBENZOFURAN", "inchikey": "KOJMOXYETDLOPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-6-2-1-3-8-9(6)5-4-7(14)10(15)11(16)12(5)17-8/h1-4H", "smiles": "ClC1=C2C(OC3=C(Cl)C(Cl)=C(Cl)C=C23)=CC=C1"}, {"compound_id": 3454718, "pref_name": "5-(2-CHLOROETHYL)-5-METHYL-2-(3-METHYL-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)THIAZOL-4(5H)-ONE", "inchikey": "DQUBQYVVQFVTDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN2O2S/c1-10-9-20-12-6-4-3-5-11(12)18(10)14-17-13(19)15(2,21-14)7-8-16/h3-6,10H,7-9H2,1-2H3", "smiles": "CC1COc2ccccc2N1C3=NC(=O)C(C)(CCCl)S3"}, {"compound_id": 3445147, "pref_name": "1-(4-ETHOXYPHENYL)-3-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)UREA", "inchikey": "HIEQWYJYEHJACP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O3/c1-3-25-14-10-8-13(9-11-14)20-18(24)21-22-12(2)19-16-7-5-4-6-15(16)17(22)23/h4-11H,3H2,1-2H3,(H2,20,21,24)", "smiles": "CCOc1ccc(NC(=O)NN2C(=Nc3ccccc3C2=O)C)cc1"}, {"compound_id": 3434490, "pref_name": "O,O'-DIETHYLPHENYL[3-((S)-1-CYCLOHEXYLETHYL)THIOUREIDO]METHYLPHOSPHONATE", "inchikey": "BLADAJQBXMYKDO-UCFFOFKASA-N", "inchi": "InChI=1S/C20H33N2O3PS/c1-4-24-26(23,25-5-2)19(18-14-10-7-11-15-18)22-20(27)21-16(3)17-12-8-6-9-13-17/h7,10-11,14-17,19H,4-6,8-9,12-13H2,1-3H3,(H2,21,22,27)/t16-,19?/m0/s1", "smiles": "CCOP(=O)(OCC)C(NC(=S)N[C@@H](C)C1CCCCC1)c2ccccc2"}, {"compound_id": 3222636, "pref_name": "4-METHYLPENT-4-EN-2-YL 2-METHYLPROPANOATE", "inchikey": "JJWWUTCHOAKZPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-7(2)6-9(5)12-10(11)8(3)4/h8-9H,1,6H2,2-5H3", "smiles": "CC(C)C(=O)OC(C)CC(C)=C"}, {"compound_id": 3451752, "pref_name": "N-(2-CHLOROPHENYL)-6-METHYL-4-(4-NITROPHENYL)-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "XJCOSKFDJPAPCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN4O4/c1-10-15(17(24)21-14-5-3-2-4-13(14)19)16(22-18(25)20-10)11-6-8-12(9-7-11)23(26)27/h2-9,16H,1H3,(H,21,24)(H2,20,22,25)", "smiles": "CC1=C(C(NC(=O)N1)c2ccc(cc2)[N+](=O)[O-])C(=O)Nc3ccccc3Cl"}, {"compound_id": 3245020, "pref_name": "DIETHYLDIMETHYLCYCLOHEX-2-EN-1-ONE", "inchikey": "XTLADQIHXKMVGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O/c1-5-10-8(3)7-12(13)9(4)11(10)6-2/h8,10H,5-7H2,1-4H3", "smiles": "CCC1C(C)CC(=O)C(=C1CC)C"}, {"compound_id": 3236979, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 21 EO", "inchikey": "GLIBCLYMVWOVAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H112O23/c1-3-4-5-6-7-8-9-10-11-12-14-59-16-18-61-20-22-63-24-26-65-28-30-67-32-34-69-36-38-71-40-42-73-44-46-75-48-50-77-52-54-79-55-53-78-51-49-76-47-45-74-43-41-72-39-37-70-35-33-68-31-29-66-27-25-64-23-21-62-19-17-60-15-13-56(57)58-2/h3-55H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3235335, "pref_name": "4-ETHYLCYCLOHEXANOL", "inchikey": "RVTKUJWGFBADIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-2-7-3-5-8(9)6-4-7/h7-9H,2-6H2,1H3/t7-,8-", "smiles": "CCC1CCC(O)CC1"}, {"compound_id": 3205356, "pref_name": "N-HYDROXYMETHYL 2-TRIFLUOROMETHYLBENZAMIDE", "inchikey": "RSMZZGBPWXHZOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8F3NO2/c10-9(11,12)7-4-2-1-3-6(7)8(15)13-5-14/h1-4,14H,5H2,(H,13,15)", "smiles": "OCNC(=O)c1ccccc1C(F)(F)F"}, {"compound_id": 3229021, "pref_name": "1,3-DIHYDROXYPROPAN-2-YL 16-METHYLHEPTADECANOATE", "inchikey": "MQXVQTFGCRTCRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-20(17-22)18-23/h19-20,22-23H,3-18H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)OC(CO)CO"}, {"compound_id": 3194823, "pref_name": "CAERULOMYCIN A", "inchikey": "JCTRJRHLGOKMCF-RIYZIHGNSA-N", "inchi": "InChI=1S/C12H11N3O2/c1-17-10-6-9(8-14-16)15-12(7-10)11-4-2-3-5-13-11/h2-8,16H,1H3/b14-8+", "smiles": "COc1cc(nc(c1)c2ccccn2)/C=N/O"}, {"compound_id": 2323641, "pref_name": "FIRSOCOSTAT", "inchikey": "ZZWWXIBKLBMSCS-FQEVSTJZSA-N", "inchi": "InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1", "smiles": "COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1"}, {"compound_id": 3259143, "pref_name": "METHYL 9-{4-[2-(2-METHOXY-2-OXOETHOXY)ETHOXY]PHENYL}NONANOATE", "inchikey": "RKRJIGZOXDCZOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32O6/c1-24-20(22)10-8-6-4-3-5-7-9-18-11-13-19(14-12-18)27-16-15-26-17-21(23)25-2/h11-14H,3-10,15-17H2,1-2H3", "smiles": "O=C(OC)CCCCCCCCc1ccc(OCCOCC(=O)OC)cc1"}, {"compound_id": 3256167, "pref_name": "TRIHEXACOSYLALUMINIUM", "inchikey": "GMKBFBZIBLGMTG-UHFFFAOYSA-N", "inchi": "InChI=1/3C26H53.Al/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3*1,3-26H2,2H3;/rC78H159Al/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-76-79(77-74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-78H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3197380, "pref_name": "LITHIUM STEARATE", "inchikey": "HGPXWXLYXNVULB-UHFFFAOYSA-M", "inchi": "InChI=1/C18H36O2.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1", "smiles": "[Li+].CCCCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3459883, "pref_name": "4-(4-BROMOPHENYL)-2-(MORPHOLIN-4-YLMETHYL)-5-PHENYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "ITRLCDVBCWNMRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19BrN4OS/c20-16-6-8-17(9-7-16)24-18(15-4-2-1-3-5-15)21-23(19(24)26)14-22-10-12-25-13-11-22/h1-9H,10-14H2", "smiles": "Brc1ccc(cc1)N2C(=S)N(CN3CCOCC3)N=C2c4ccccc4"}, {"compound_id": 3215529, "pref_name": "3-HYDROXY-3-METHYLOXINDOLE", "inchikey": "XCHBYBKNFIOSBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)", "smiles": "CC1(O)C(=O)Nc2ccccc12"}, {"compound_id": 3458338, "pref_name": "4-(2-(4-CHLOROPHENOXY)ETHOXY)-3-METHYLBENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "SBHCLVCPMQEPKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClO5/c1-11-16-14(3-2-4-15(16)24-17(11)18(20)21)23-10-9-22-13-7-5-12(19)6-8-13/h2-8H,9-10H2,1H3,(H,20,21)", "smiles": "Cc1c(oc2cccc(OCCOc3ccc(Cl)cc3)c12)C(=O)O"}, {"compound_id": 3197685, "pref_name": "BENZYL P-(BENZYLOXY)BENZOATE", "inchikey": "BPLKDVGMXNZCQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O3/c22-21(24-16-18-9-5-2-6-10-18)19-11-13-20(14-12-19)23-15-17-7-3-1-4-8-17/h1-14H,15-16H2", "smiles": "O=C(OCc1ccccc1)c1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3253080, "pref_name": "C.I. PIGMENT YELLOW 1", "inchikey": "MFYSUUPKMDJYPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O4/c1-11-8-9-14(15(10-11)21(24)25)19-20-16(12(2)22)17(23)18-13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,18,23)", "smiles": "CC(=O)C(N=Nc1ccc(C)cc1[N+]([O-])=O)C(=O)Nc1ccccc1"}, {"compound_id": 3244847, "pref_name": "PROPYL DOCOSANOATE", "inchikey": "OKYLPPWXDVPDBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCCC"}, {"compound_id": 3258502, "pref_name": "DIBUTYL 2,2-DICHLOROVINYL PHOSPHATE", "inchikey": "LZILLTAAQRALBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19Cl2O4P/c1-3-5-7-14-17(13,15-8-6-4-2)16-9-10(11)12/h9H,3-8H2,1-2H3", "smiles": "CCCCOP(=O)(OCCCC)OC=C(Cl)Cl"}, {"compound_id": 3216134, "pref_name": "QUINOXALINE, 2,6-DICHLORO-", "inchikey": "WFOKVKYNVKVWFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)11-4-8(10)12-6/h1-4H", "smiles": "Clc1ccc2nc(Cl)cnc2c1"}, {"compound_id": 3218218, "pref_name": "(1-ETHYLHEXYL) HYDROGEN PHTHALATE", "inchikey": "SVRGUNPFMROZBU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22O4/c1-3-5-6-9-12(4-2)20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-12H,3-6,9H2,1-2H3,(H,17,18)", "smiles": "O=C(O)C=1C=CC=CC1C(=O)OC(CC)CCCCC"}, {"compound_id": 3447214, "pref_name": "METHYL 4-METHYL-1-(2-(NAPHTHALEN-2-YL)PROPAN-2-YL)-2-OXO-3-PHENYL-2,3-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "WBPXTHLZYAWDDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25NO3/c1-18-17-27(23(28)26(18,24(29)30-4)21-12-6-5-7-13-21)25(2,3)22-15-14-19-10-8-9-11-20(19)16-22/h5-17H,1-4H3", "smiles": "COC(=O)C1(C(=CN(C1=O)C(C)(C)c2ccc3ccccc3c2)C)c4ccccc4"}, {"compound_id": 3444356, "pref_name": "(E)-3-CHLORO-4-FLUORO-N-(THIOPHEN-2-YLMETHYLENE)-BENZENAMINE", "inchikey": "KPGVOKRXVPQSOJ-VGOFMYFVSA-N", "inchi": "InChI=1S/C11H7ClFNS/c12-10-6-8(3-4-11(10)13)14-7-9-2-1-5-15-9/h1-7H/b14-7+", "smiles": "Fc1ccc(cc1Cl)\\N=C\\c2cccs2"}, {"compound_id": 3213558, "pref_name": "TRIAMIPHOS", "inchikey": "BABJTMNVJXLAEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15)", "smiles": "CN(C)P(=O)(N(C)C)N1N=C(N=C1N)C1=CC=CC=C1"}, {"compound_id": 3452850, "pref_name": "4-{[1,3,3-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YLIDENE]AMINO}BUTANOICACID", "inchikey": "AAUDBCJOIMDPGU-NTCAYCPXSA-N", "inchi": "InChI=1S/C14H23NO2/c1-13(2)10-6-7-14(3,9-10)12(13)15-8-4-5-11(16)17/h10H,4-9H2,1-3H3,(H,16,17)/b15-12+", "smiles": "CC1(C)C2CCC(C)(C2)/C/1=N/CCCC(=O)O"}, {"compound_id": 3195165, "pref_name": "CYANURIC ACID", "inchikey": "ZFSLODLOARCGLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)", "smiles": "O=c1[nH]c(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3227768, "pref_name": "2-(THIOPHEN-2-YL)-1H-INDOLE", "inchikey": "YKSQPGLJCBOZNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NS/c1-2-5-10-9(4-1)8-11(13-10)12-6-3-7-14-12/h1-8,13H", "smiles": "C1=CC=C2C(=C1)C=C(N2)C3=CC=CS3"}, {"compound_id": 3444589, "pref_name": "N-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)-2,6-DINITROBENZAMIDE", "inchikey": "SNQPRRUUQXRWRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N4O6/c1-9-7-15(22)19-12-8-10(5-6-11(9)12)18-17(23)16-13(20(24)25)3-2-4-14(16)21(26)27/h2-8H,1H3,(H,18,23)(H,19,22)", "smiles": "CC1=CC(=O)Nc2cc(NC(=O)c3c(cccc3[N+](=O)[O-])[N+](=O)[O-])ccc12"}, {"compound_id": 3248812, "pref_name": "1,6-HEXANEDIAMINE, N,N'-DIETHYL-", "inchikey": "LDQWVRMGQLAWMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2/c1-3-11-9-7-5-6-8-10-12-4-2/h11-12H,3-10H2,1-2H3", "smiles": "CCNCCCCCCNCC"}, {"compound_id": 3216928, "pref_name": "ZANOTERONE", "inchikey": "MHDDZDPNIDVLNK-PAZMBMJVSA-N", "inchi": "InChI=1S/C23H32N2O3S/c1-5-23(26)11-9-19-17-7-6-16-12-20-15(14-25(24-20)29(4,27)28)13-21(16,2)18(17)8-10-22(19,23)3/h1,14,16-19,26H,6-13H2,2-4H3/t16-,17?,18?,19?,21?,22?,23-/m0/s1", "smiles": "CC12Cc3cn(nc3C[C@@H]1CCC4C2CCC5(C)C4CC[C@@]5(O)C#C)[S](C)(=O)=O"}, {"compound_id": 3458797, "pref_name": "3-(4-BROMOBENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "FDUWNWOYUUKVCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19BrN4O2S2/c1-14(2)18-12-29-20(23-18)19-24-25-21(26(19)17-6-4-3-5-7-17)30(27,28)13-15-8-10-16(22)11-9-15/h3-12,14H,13H2,1-2H3", "smiles": "CC(C)c1csc(n1)c2nnc(n2c3ccccc3)S(=O)(=O)Cc4ccc(Br)cc4"}, {"compound_id": 3221096, "pref_name": "1-NAPHTHALENESULFONIC ACID, 2-((2-HYDROXY-6 -SULFO-1-NAPHTHALENYL)AZO)-, STRONIUM SALT (1:1)", "inchikey": "CBHJJGIEVISINO-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H14N2O7S2.Sr/c23-18-10-6-13-11-14(30(24,25)26)7-8-15(13)19(18)22-21-17-9-5-12-3-1-2-4-16(12)20(17)31(27,28)29;/h1-11,21H,(H,24,25,26)(H,27,28,29);/q;+2/p-2", "smiles": "[Sr++].[O-]S(=O)(=O)C1=CC=C2C(C=CC(=O)C2=NNC2=C(C3=CC=CC=C3C=C2)S([O-])(=O)=O)=C1"}, {"compound_id": 3459515, "pref_name": "FRIEDELANOL", "inchikey": "XCDQFROEGGNAER-JIVXPGAESA-N", "inchi": "InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21+,22+,23-,24-,26+,27+,28-,29+,30-/m0/s1", "smiles": "C[C@H]1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H]3[C@@]2(C)CC[C@@]4(C)[C@H]5CC(C)(C)CC[C@]5(C)CC[C@]34C"}, {"compound_id": 3248911, "pref_name": "4-HYDROXY-3-METHOXYBENZONITRILE", "inchikey": "QJRWLNLUIAJTAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,1H3", "smiles": "COc1c(O)ccc(c1)C#N"}, {"compound_id": 3202539, "pref_name": "N-(2-{[(20-ETHYL-8,9-DIHYDROXY-1,14,16-TRIMETHOXYACONITAN-4-YL)OXY]CARBONYL}PHENYL)ETHANIMIDIC ACID (LAPPACONITINE)", "inchikey": "NWBWCXBPKTTZNQ-BAERZWJTSA-N", "inchi": "InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C"}, {"compound_id": 3239494, "pref_name": "FENPROPIMORPH", "inchikey": "RYAUSSKQMZRMAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3", "smiles": "CC(CN1CC(C)OC(C)C1)CC1=CC=C(C=C1)C(C)(C)C"}, {"compound_id": 3255282, "pref_name": "D-(-)-2-AMINOBUTYRIC ACID", "inchikey": "QWCKQJZIFLGMSD-GSVOUGTGSA-N", "inchi": "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1", "smiles": "CCC(C(=O)O)N"}, {"compound_id": 3208427, "pref_name": "1,3,5-TRI(TERT-BUTYL)-2-NITROBENZENE", "inchikey": "IMDZOFHRUMJNQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3", "smiles": "CC(C)(C)c1cc(c(c(c1)C(C)(C)C)[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 3243099, "pref_name": "N-(2-AMINOETHYL)-4-HYDROXYBENZAMIDE MONOHYDROCHLORIDE", "inchikey": "WJZFVXOOYDREFR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2O2.ClH/c10-5-6-11-9(13)7-1-3-8(12)4-2-7;/h1-4,12H,5-6,10H2,(H,11,13);1H", "smiles": "Cl.O=C(NCCN)C1=CC=C(O)C=C1"}, {"compound_id": 3249592, "pref_name": "C.I. BASIC VIOLET 14", "inchikey": "NIKFYOSELWJIOF-SVFFXJIWSA-N", "inchi": "InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H/b20-14-,21-17?;", "smiles": "Cl.N=C1C=CC(C=C1)=C(C2=CC=C(N)C=C2)C3=CC=C(N)C(=C3)C"}, {"compound_id": 3212438, "pref_name": "BICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLIC ACID, 1-METHYL-4-(1-METHYLETHYL)-, METHYL ESTER", "inchikey": "NXAJZPARDMDLKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-10(2)14-7-5-13(3,6-8-14)11(9-14)12(15)16-4/h5,7,10-11H,6,8-9H2,1-4H3", "smiles": "COC(=O)C1CC2(CCC1(C)C=C2)C(C)C"}, {"compound_id": 3208263, "pref_name": "4-NITROAZOBENZENE", "inchikey": "TZTDJBMGPQLSLI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9N3O2/c16-15(17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H", "smiles": "O=[N+]([O-])C1=CC=C(N=NC=2C=CC=CC2)C=C1"}, {"compound_id": 3236794, "pref_name": "VALPROATE PIVOXIL", "inchikey": "DJEFRLDEQKSNLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c1-6-8-11(9-7-2)12(15)17-10-18-13(16)14(3,4)5/h11H,6-10H2,1-5H3", "smiles": "CCCC(CCC)C(=O)OCOC(=O)C(C)(C)C"}, {"compound_id": 3460663, "pref_name": "3-[4-(4-HYDROXY-6-METHYL-2-OXO-2H-PYRAN-3-YL)-1,3-THIAZOL-2-YL]-2-(3-NITROPHENYL)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "DIVZOFSPGMOTBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O6S2/c1-9-5-13(22)15(17(24)27-9)12-7-29-18(19-12)20-14(23)8-28-16(20)10-3-2-4-11(6-10)21(25)26/h2-7,16,22H,8H2,1H3", "smiles": "CC1=CC(=C(C(=O)O1)c2csc(n2)N3C(SCC3=O)c4cccc(c4)[N+](=O)[O-])O"}, {"compound_id": 3457917, "pref_name": "4-{[3-(1-BENZOFURAN-2-YL)-1-(4-FLUOROPHENYL)-3-OXOPROPYL]AMINO}BENZOIC ACID", "inchikey": "OFLHJXSVIHZQIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18FNO4/c25-18-9-5-15(6-10-18)20(26-19-11-7-16(8-12-19)24(28)29)14-21(27)23-13-17-3-1-2-4-22(17)30-23/h1-13,20,26H,14H2,(H,28,29)", "smiles": "OC(=O)c1ccc(NC(CC(=O)c2oc3ccccc3c2)c4ccc(F)cc4)cc1"}, {"compound_id": 3239218, "pref_name": "TRICHLORO(PHENYL)SILANE", "inchikey": "ORVMIVQULIKXCP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5Cl3Si/c7-10(8,9)6-4-2-1-3-5-6/h1-5H", "smiles": "Cl[Si](Cl)(Cl)C=1C=CC=CC1"}, {"compound_id": 3194031, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-5,8-DIHYDROXY-4-[(2-HYDROXYETHYL)AMINO]-", "inchikey": "FKAQSUQGHZYXTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O5/c17-7-1-2-8(18-5-6-19)12-11(7)15(22)13-9(20)3-4-10(21)14(13)16(12)23/h1-4,18-21H,5-6,17H2", "smiles": "Nc1ccc(NCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O"}, {"compound_id": 3453924, "pref_name": "2-METHOXY-N-METHYL-2-(3-(PHENOXYMETHYL)PHENYL)ACETAMIDE", "inchikey": "LJZAUCPRZWJBOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO3/c1-18-17(19)16(20-2)14-8-6-7-13(11-14)12-21-15-9-4-3-5-10-15/h3-11,16H,12H2,1-2H3,(H,18,19)", "smiles": "CNC(=O)C(OC)c1cccc(COc2ccccc2)c1"}, {"compound_id": 3441056, "pref_name": "3-(3,4-DIMETHOXYPHENYL)PROPYL 3,5-DIMETHOXYBENZOATE", "inchikey": "IJGNBUQCZVGEMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O6/c1-22-16-11-15(12-17(13-16)23-2)20(21)26-9-5-6-14-7-8-18(24-3)19(10-14)25-4/h7-8,10-13H,5-6,9H2,1-4H3", "smiles": "COc1cc(OC)cc(c1)C(=O)OCCCc2ccc(OC)c(OC)c2"}, {"compound_id": 3255118, "pref_name": "(2-HYDROXYETHYL)DIMETHYL[3-[(2-METHYL-1-OXOALLYL)AMINO]PROPYL]AMMONIUM ACETATE", "inchikey": "WRBVKMYJZLKWCL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22N2O2.C2H4O2/c1-10(2)11(15)12-6-5-7-13(3,4)8-9-14;1-2(3)4/h14H,1,5-9H2,2-4H3;1H3,(H,3,4)", "smiles": "O=C([O-])C.O=C(NCCC[N+](C)(C)CCO)C(=C)C"}, {"compound_id": 3211603, "pref_name": "2-THIOPHENEACETONITRILE", "inchikey": "CLSHQIDDCJTHAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2", "smiles": "N#CCc1cccs1"}, {"compound_id": 3445909, "pref_name": "2-(1H-IMIDAZO[4,5-B]PHENAZIN-2-YL)NAPHTHALEN-2-OL", "inchikey": "FVZXIBDNPCXQPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14N4O/c28-21-10-9-13-5-1-2-6-14(13)22(21)23-26-19-11-17-18(12-20(19)27-23)25-16-8-4-3-7-15(16)24-17/h1-12,28H,(H,26,27)", "smiles": "Oc1ccc2ccccc2c1c3nc4cc5nc6ccccc6nc5cc4[nH]3"}, {"compound_id": 3205123, "pref_name": "12:2 FLUOROTELOMER PHOSPHATE DIESTER", "inchikey": "FHENBBPEACDTCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H9F42O4P/c25-5(26,7(29,30)9(33,34)11(37,38)13(41,42)15(45,46)17(49,50)19(53,54)21(57,58)23(61,62)63)1-3-69-71(67,68)70-4-2-6(27,28)8(31,32)10(35,36)12(39,40)14(43,44)16(47,48)18(51,52)20(55,56)22(59,60)24(64,65)66/h1-4H2,(H,67,68)", "smiles": "C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO[P](=O)(OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3251655, "pref_name": "CYCLOPROPYL P-TOLYL KETONE", "inchikey": "TUZLFHYUOUBZOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O/c1-8-2-4-9(5-3-8)11(12)10-6-7-10/h2-5,10H,6-7H2,1H3", "smiles": "Cc1ccc(cc1)C(=O)C1CC1"}, {"compound_id": 3224191, "pref_name": "GESTONORONE", "inchikey": "GTFUITFQDGVJSK-XGXHKTLJSA-N", "inchi": "InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C"}, {"compound_id": 3250097, "pref_name": "P-TOLYL 2-METHYLBUTYRATE", "inchikey": "MZRLUHCGJZLAER-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-4-10(3)12(13)14-11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)C)C(C)CC"}, {"compound_id": 3428120, "pref_name": "4-CHLORO-7-CYCLOBUTYLMETHYL-8-METHYL-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE", "inchikey": "PKZAJUIHMAJLNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3S/c1-10-7-20-15-12(9-19(10)8-11-3-2-4-11)5-13(17)6-14(15)18-16(20)21/h5-6,10-11H,2-4,7-9H2,1H3,(H,18,21)", "smiles": "CC1Cn2c(S)nc3cc(Cl)cc(CN1CC4CCC4)c23"}, {"compound_id": 3206325, "pref_name": "SODIUM DECYL SULPHATE", "inchikey": "XZTJQQLJJCXOLP-UHFFFAOYSA-M", "smiles": "[Na+].CCCCCCCCCCOS([O-])(=O)=O"}, {"compound_id": 3247842, "pref_name": "TRIMETHYL BORATE", "inchikey": "WRECIMRULFAWHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9BO3/c1-5-4(6-2)7-3/h1-3H3", "smiles": "COB(OC)OC"}, {"compound_id": 3201672, "pref_name": "2-(2-HYDROXYPROPYL)-5-METHOXY-1H-XANTHENO[2,1,9-DEF]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "WEYUBYRKSDCJAH-UHFFFAOYSA-N", "inchi": "InChI=1/C22H17NO5/c1-11(24)10-23-21(25)14-8-7-13-12-5-3-4-6-16(12)28-20-17(27-2)9-15(22(23)26)18(14)19(13)20/h3-9,11,24H,10H2,1-2H3", "smiles": "O=C1C=2C=CC=3C=4C=CC=CC4OC5=C(OC)C=C(C(=O)N1CC(O)C)C2C53"}, {"compound_id": 3459593, "pref_name": "1-{[(2,6-DICHLOROPHENYL)-3-(4-FLUOROPHENYL)]METHYLENE}-1,3-DIHYDRO-INDOL-2-ONE", "inchikey": "ILFWUFDHCZLBEJ-VBKFSLOCSA-N", "inchi": "InChI=1S/C21H12Cl2FNO/c22-17-5-3-6-18(23)20(17)25-19-7-2-1-4-15(19)16(21(25)26)12-13-8-10-14(24)11-9-13/h1-12H/b16-12-", "smiles": "Fc1ccc(\\C=C\\2/C(=O)N(c3ccccc23)c4c(Cl)cccc4Cl)cc1"}, {"compound_id": 3229989, "pref_name": "2-CHLORO-4-CYANOPYRIDINE", "inchikey": "QRXBTPFMCTXCRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2/c7-6-3-5(4-8)1-2-9-6/h1-3H", "smiles": "Clc1cc(ccn1)C#N"}, {"compound_id": 3254408, "pref_name": "TETRADECANE-1,2-DIOL", "inchikey": "DWANEFRJKWXRSG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15/h14-16H,2-13H2,1H3", "smiles": "OCC(O)CCCCCCCCCCCC"}, {"compound_id": 3217853, "pref_name": "2,3,3',6-TETRACHLOROBIPHENYL", "inchikey": "WZNAMGYIQPAXDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-8-3-1-2-7(6-8)11-9(14)4-5-10(15)12(11)16/h1-6H", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=CC=C1Cl"}, {"compound_id": 3454394, "pref_name": "N-DECYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "PCLMXHSWFSNYQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22Cl6N4/c1-2-3-4-5-6-7-8-9-10-22-13-24-11(14(16,17)18)23-12(25-13)15(19,20)21/h2-10H2,1H3,(H,22,23,24,25)", "smiles": "CCCCCCCCCCNc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3200415, "pref_name": "4-(ACETOXY)-3-METHYLNONAN-1-OIC ACID", "inchikey": "VIBLYVCTGOEYFA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O4/c1-4-5-6-7-11(16-10(3)13)9(2)8-12(14)15/h9,11H,4-8H2,1-3H3,(H,14,15)", "smiles": "O=C(OC(CCCCC)C(C)CC(=O)O)C"}, {"compound_id": 3438870, "pref_name": "N-[8-METHYL-4-(4-O-TOLYLPIPERAZIN-1-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOXALIN-1-YL]BENZAMIDE", "inchikey": "XQANFVZGDIMAQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N7O/c1-19-12-13-22-24(18-19)35-26(31-32-28(35)30-27(36)21-9-4-3-5-10-21)25(29-22)34-16-14-33(15-17-34)23-11-7-6-8-20(23)2/h3-13,18H,14-17H2,1-2H3,(H,30,32,36)", "smiles": "Cc1ccc2nc(N3CCN(CC3)c4ccccc4C)c5nnc(NC(=O)c6ccccc6)n5c2c1"}, {"compound_id": 2324032, "pref_name": "DANEGAPTIDE", "inchikey": "BIZKIHUJGMSVFD-MNOVXSKESA-N", "inchi": "InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1", "smiles": "NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O"}, {"compound_id": 3229554, "pref_name": "2-[3-[1-[2-ACETOXY-3-SULPHONATOPROPYL]-5,6-DICHLORO-3-ETHYL-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-YLIDENE]PROP-1-ENYL]-3-ETHYLBENZOXAZOLIUM", "inchikey": "VUWMFLLNEXBFLA-UHFFFAOYSA-N", "inchi": "InChI=1/C26H27Cl2N3O6S/c1-4-29-22-13-19(27)20(28)14-23(22)31(15-18(36-17(3)32)16-38(33,34)35)25(29)11-8-12-26-30(5-2)21-9-6-7-10-24(21)37-26/h6-14,18H,4-5,15-16H2,1-3H3", "smiles": "O=C(OC(CN1C2=CC(Cl)=C(Cl)C=C2N(C1=CC=CC=3OC=4C=CC=CC4[N+]3CC)CC)CS(=O)(=O)[O-])C"}, {"compound_id": 3442290, "pref_name": "5-(4-CHLOROPHENYL)-4-CYANO-N-(4-(TRIFLUOROMETHYL)PHENYL)-1H-PYRROLE-2-CARBOXAMIDE", "inchikey": "CEUHIVYMBQOTEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11ClF3N3O/c20-14-5-1-11(2-6-14)17-12(10-24)9-16(26-17)18(27)25-15-7-3-13(4-8-15)19(21,22)23/h1-9,26H,(H,25,27)", "smiles": "FC(F)(F)c1ccc(NC(=O)c2cc(C#N)c([nH]2)c3ccc(Cl)cc3)cc1"}, {"compound_id": 3456468, "pref_name": "(3AR,4R,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL BUTYRATE", "inchikey": "ZSEDCKGXJIOLPV-VUHWMDJISA-N", "inchi": "InChI=1S/C27H32O9/c1-7-8-22(28)36-25-16-12-19(31-3)18(30-2)11-15(16)23(24-17(25)13-35-27(24)29)14-9-20(32-4)26(34-6)21(10-14)33-5/h9-12,17,23-25H,7-8,13H2,1-6H3/t17-,23+,24-,25-/m0/s1", "smiles": "CCCC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)c4cc(OC)c(OC)cc14"}, {"compound_id": 3253521, "pref_name": "1-METHOXYBICYCLO[2.2.2]OCT-5-EN-2-YL METHYL KETONE", "inchikey": "KJZQUTGGCFVTCY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O2/c1-8(12)10-7-9-3-5-11(10,13-2)6-4-9/h3,5,9-10H,4,6-7H2,1-2H3", "smiles": "O=C(C)C1CC2C=CC1(OC)CC2"}, {"compound_id": 3240516, "pref_name": "ACETAMIDE, N-(3-CHLOROPHENYL)-", "inchikey": "MUUQHCOAOLLHIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)", "smiles": "CC(=O)Nc1cccc(Cl)c1"}, {"compound_id": 3448832, "pref_name": "(2R,3S,3AS,5R,9BR)-2-ETHYL-3-(2-FLUOROBENZYLOXY)-5-METHYL-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "RHTIDVCVFXTAOZ-GYLNFWRQSA-N", "inchi": "InChI=1S/C21H23FO3/c1-3-18-20(23-12-14-8-4-7-11-17(14)22)21-19(25-18)16-10-6-5-9-15(16)13(2)24-21/h4-11,13,18-21H,3,12H2,1-2H3/t13-,18-,19-,20+,21+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](O[C@H](C)c3ccccc23)[C@H]1OCc4ccccc4F"}, {"compound_id": 3257347, "pref_name": "ETHYL 13-(CYCLOPENT-2-ENYL)TRIDECANOATE", "inchikey": "FDGHZUQYDACRTA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H36O2/c1-2-22-20(21)18-12-10-8-6-4-3-5-7-9-11-15-19-16-13-14-17-19/h13,16,19H,2-12,14-15,17-18H2,1H3", "smiles": "O=C(OCC)CCCCCCCCCCCCC1C=CCC1"}, {"compound_id": 3250822, "pref_name": "OXIDRONIC ACID", "inchikey": "HJZKOAYDRQLPME-UHFFFAOYSA-N", "inchi": "InChI=1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)", "smiles": "O=P(O)(O)C(O)P(=O)(O)O"}, {"compound_id": 3200717, "pref_name": "C.I. PIGMENT YELLOW 83", "inchikey": "NKXPXRNUMARIMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H32Cl4N6O8/c1-17(47)33(35(49)41-27-15-29(51-3)23(39)13-31(27)53-5)45-43-25-9-7-19(11-21(25)37)20-8-10-26(22(38)12-20)44-46-34(18(2)48)36(50)42-28-16-30(52-4)24(40)14-32(28)54-6/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50)", "smiles": "COc1cc(NC(=O)C(N=Nc2ccc(cc2Cl)-c2ccc(N=NC(C(C)=O)C(=O)Nc3cc(OC)c(Cl)cc3OC)c(Cl)c2)C(C)=O)c(OC)cc1Cl"}, {"compound_id": 3253515, "pref_name": "5-OXA-2-HEPTYNE-1,7-DIOL", "inchikey": "IYPXDXFMIFEISF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c7-3-1-2-5-9-6-4-8/h7-8H,3-6H2", "smiles": "OCCOCC#CCO"}, {"compound_id": 2125493, "pref_name": "TORSEMIDE", "inchikey": "NGBFQHCMQULJNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)", "smiles": "Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1"}, {"compound_id": 3438508, "pref_name": "(S)-N1-(2-CYCLOPENTYLETHYL)-N1-(2-(HYDROXYAMINO)-2-OXOETHYL)-N2-(PYRIMIDIN-2-YL)PYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "NIOHLURXMLIINH-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H28N6O4/c26-16(23-29)13-24(12-8-14-5-1-2-6-14)19(28)25-11-3-7-15(25)17(27)22-18-20-9-4-10-21-18/h4,9-10,14-15,29H,1-3,5-8,11-13H2,(H,23,26)(H,20,21,22,27)/t15-/m0/s1", "smiles": "ONC(=O)CN(CCC1CCCC1)C(=O)N2CCC[C@H]2C(=O)Nc3ncccn3"}, {"compound_id": 3460949, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((2-(PHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)ACRYLATE ", "inchikey": "JDDMDJXHOIUFRC-NBVRZTHBSA-N", "inchi": "InChI=1S/C23H20F3N3O4/c1-31-14-18(21(30)32-2)17-11-7-6-8-15(17)13-33-20-12-19(23(24,25)26)28-22(29-20)27-16-9-4-3-5-10-16/h3-12,14H,13H2,1-2H3,(H,27,28,29)/b18-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3ccccc3)n2)C(F)(F)F"}, {"compound_id": 3237576, "pref_name": "(1R,2S,5R)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL 2-(ETHYLAMINO)-2-OXOACETATE", "inchikey": "VTSKTHILUKZQTB-GRYCIOLGSA-N", "inchi": "InChI=1S/C14H25NO3/c1-5-15-13(16)14(17)18-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,15,16)/t10-,11+,12-/m1/s1", "smiles": "CCNC(=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C"}, {"compound_id": 3453215, "pref_name": "5-[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL]-4-(4-ETHOXYPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL", "inchikey": "BFBXOZIGPBKQJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N6OS2/c1-2-32-21-15-13-20(14-16-21)30-22(26-28-24(30)33)17-34-25-29-27-23(18-9-5-3-6-10-18)31(25)19-11-7-4-8-12-19/h3-16H,2,17H2,1H3,(H,28,33)", "smiles": "CCOc1ccc(cc1)n2c(S)nnc2CSc3nnc(c4ccccc4)n3c5ccccc5"}, {"compound_id": 2125328, "pref_name": "SULFAPYRIDINE", "inchikey": "GECHUMIMRBOMGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)", "smiles": "Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1"}, {"compound_id": 3222369, "pref_name": "2-BROMOBENZYL CYANIDE", "inchikey": "BVCOJESIQPNOIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2", "smiles": "Brc1ccccc1CC#N"}, {"compound_id": 3214156, "pref_name": "TRANS-1,4-BIS(2-ISOTHIOCYANATOETHYL)CYCLOHEXANE", "inchikey": "GQSJCHSMDBWAQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2S2/c15-9-13-7-5-11-1-2-12(4-3-11)6-8-14-10-16/h11-12H,1-8H2/t11-,12+", "smiles": "S=C=NCCC1CCC(CCN=C=S)CC1"}, {"compound_id": 3209482, "pref_name": "N-(2-AMINOETHYL)-2-[1-[DIFLUORO[(TRIFLUOROVINYL)OXY]METHYL]-1,2,2,2-TETRAFLUOROETHOXY]-1,1,2,2-TETRAFLUOROETHANESULPHONAMIDE", "inchikey": "OFGMYVUFKMFVRX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7F13N2O4S/c10-3(11)4(12)27-7(17,18)5(13,6(14,15)16)28-8(19,20)9(21,22)29(25,26)24-2-1-23/h24H,1-2,23H2", "smiles": "O=S(=O)(NCCN)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F"}, {"compound_id": 2123615, "pref_name": "DEMECLOCYCLINE HYDROCHLORIDE", "inchikey": "GVSJQNRGSCOSNJ-KBHRXELFSA-N", "inchi": "InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl"}, {"compound_id": 3247291, "pref_name": "HEPTYL 4-(DIMETHYLAMINO)BENZOATE", "inchikey": "IMNGOUVKEPRZHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2/c1-4-5-6-7-8-13-19-16(18)14-9-11-15(12-10-14)17(2)3/h9-12H,4-8,13H2,1-3H3", "smiles": "CCCCCCCOC(=O)c1ccc(cc1)N(C)C"}, {"compound_id": 3209419, "pref_name": "2-(1H-IMIDAZOL-1-YL)ETHYL METHACRYLATE", "inchikey": "KXVAYZZWCKNUMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c1-8(2)9(12)13-6-5-11-4-3-10-7-11/h3-4,7H,1,5-6H2,2H3", "smiles": "CC(=C)C(=O)OCCn1ccnc1"}, {"compound_id": 3458117, "pref_name": "4-[3-(3-CHLORO-BENZOYL)-2,4-DIOXO-THIAZOLIDIN-5-YLIDENEMETHYL]-N-(4-PHENYL-THIAZOL-2-YL)-BENZENESULFONAMIDE", "inchikey": "KNWAVPZZQWUIBV-XKZIYDEJSA-N", "inchi": "InChI=1S/C26H16ClN3O5S3/c27-19-8-4-7-18(14-19)23(31)30-24(32)22(37-26(30)33)13-16-9-11-20(12-10-16)38(34,35)29-25-28-21(15-36-25)17-5-2-1-3-6-17/h1-15H,(H,28,29)/b22-13-", "smiles": "Clc1cccc(c1)C(=O)N2C(=O)S\\C(=C/c3ccc(cc3)S(=O)(=O)Nc4nc(cs4)c5ccccc5)\\C2=O"}, {"compound_id": 3434550, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-1-(4-FLUOROPHENYL)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "NSQDVAOODJGNGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26F2N4O2S/c1-15-8-13-20(14-21(15)27)31(25(33)22-16(2)34-30-29-22)23(17-9-11-18(26)12-10-17)24(32)28-19-6-4-3-5-7-19/h8-14,19,23H,3-7H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccc(F)cc3)C(=O)c4nnsc4C"}, {"compound_id": 3252307, "pref_name": "ISOGRAYANOTOXIN II", "inchikey": "LLNZGRNLXLQFAC-KLKQSVAXSA-N", "inchi": "InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h12-16,21-25H,5-9H2,1-4H3/t12-,13+,14+,15-,16-,18-,19+,20+/m1/s1", "smiles": "CC1=C2CC[C@@H]3[C@H]([C@@]2(C[C@H]([C@]4([C@H]1C[C@@H](C4(C)C)O)O)O)C[C@@]3(C)O)O"}, {"compound_id": 3247133, "pref_name": "TRICHLORO(1,1,2,3,3,3-HEXAFLUOROPROPYL)SILANE", "inchikey": "RQPZGJMUMIAPLX-UHFFFAOYSA-N", "inchi": "InChI=1/C3HCl3F6Si/c4-13(5,6)3(11,12)1(7)2(8,9)10/h1H", "smiles": "FC(C(F)(F)F)C(F)(F)[Si](Cl)(Cl)Cl"}, {"compound_id": 3450045, "pref_name": "1,3,4,6-TETRA-O-ACETYL-2-DEOXY-2-N,N,N-DIMETHYLETHYLAMINO-D-GLUCOSE", "inchikey": "PNLPDUZMWORPBC-XNIMBYMISA-N", "inchi": "InChI=1S/C18H30NO9/c1-8-19(6,7)15-17(26-12(4)22)16(25-11(3)21)14(9-24-10(2)20)28-18(15)27-13(5)23/h14-18H,8-9H2,1-7H3/q+1/t14-,15-,16-,17-,18?/m1/s1", "smiles": "CC[N+](C)(C)[C@H]1C(OC(=O)C)O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C"}, {"compound_id": 3204254, "pref_name": "CILTOPRAZINE", "inchikey": "IRAICTQDUFYXMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29ClN4O3/c1-17-5-3-6-19(15-17)28-13-11-27(12-14-28)10-4-9-25-23(30)26-22(29)20-16-18(24)7-8-21(20)31-2/h3,5-8,15-16H,4,9-14H2,1-2H3,(H2,25,26,29,30)", "smiles": "COc1ccc(Cl)cc1C(=O)NC(=O)NCCCN2CCN(CC2)c3cccc(C)c3"}, {"compound_id": 2124933, "pref_name": "PENTAMIDINE ISETHIONATE", "inchikey": "YBVNFKZSMZGRAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)", "smiles": "N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO"}, {"compound_id": 3226635, "pref_name": "TRISODIUM 2-[[4-[[4-[[4-CHLORO-6-(2-ETHOXYETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]-5-SULPHONATO-1-NAPHTHYL]AZO]-2,5-DIMETHYLPHENYL]AZO]BENZENE-1,4-DISULPHONATE", "inchikey": "DOUWVCGSSDIRFI-UHFFFAOYSA-K", "inchi": "InChI=1/C31H29ClN8O11S3.3Na/c1-4-50-12-13-51-31-35-29(32)34-30(36-31)33-22-10-9-21(20-6-5-7-27(28(20)22)54(47,48)49)37-38-23-14-18(3)24(15-17(23)2)39-40-25-16-19(52(41,42)43)8-11-26(25)53(44,45)46;;;/h5-11,14-16H,4,12-13H2,1-3H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,33,34,35,36);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=CC(=C(N=NC=3C=CC(NC=4N=C(Cl)N=C(N4)OCCOCC)=C5C3C=CC=C5S(=O)(=O)[O-])C=C2C)C)=C1)S(=O)(=O)[O-]"}, {"compound_id": 3454392, "pref_name": "N-PENTYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "QQYVWADKUVVSAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Cl6N4/c1-2-3-4-5-17-8-19-6(9(11,12)13)18-7(20-8)10(14,15)16/h2-5H2,1H3,(H,17,18,19,20)", "smiles": "CCCCCNc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3242739, "pref_name": "3,3'-(CARBONYLDIIMINO)BIS(4-METHOXY-6-NITROBENZENESULPHONIC) ACID", "inchikey": "GQYQMNFJTDNODX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O13S2/c1-31-12-6-10(18(21)22)13(34(28,29)30)5-8(12)16-15(20)17-9-3-7(33(25,26)27)4-11(19(23)24)14(9)32-2/h3-6H,1-2H3,(H2,16,17,20)(H,25,26,27)(H,28,29,30)", "smiles": "COc1c(NC(=O)Nc2cc(cc(c2OC)[N+](=O)[O-])S(=O)(=O)O)cc(c(c1)[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3219082, "pref_name": "N,N-BIS(2-HYDROXYETHYL)DECANAMIDE", "inchikey": "BPXGKRUSMCVZAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-14(18)15(10-12-16)11-13-17/h16-17H,2-13H2,1H3", "smiles": "CCCCCCCCCC(=O)N(CCO)CCO"}, {"compound_id": 3458240, "pref_name": "1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID NAPHTHALEN-2-YL ESTER", "inchikey": "JOZDDICHBNRUNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17N3O2/c29-25(30-22-13-12-18-7-4-5-8-19(18)15-22)23-17-28(21-10-2-1-3-11-21)27-24(23)20-9-6-14-26-16-20/h1-17H", "smiles": "O=C(Oc1ccc2ccccc2c1)c3cn(nc3c4cccnc4)c5ccccc5"}, {"compound_id": 3247171, "pref_name": "PIPERAZINE, 1,1'-(1,2-ETHANEDIYL)BIS-", "inchikey": "XDHVNMPVLPEHND-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N4/c1-5-13(6-2-11-1)9-10-14-7-3-12-4-8-14/h11-12H,1-10H2", "smiles": "C(CN1CCNCC1)N1CCNCC1"}, {"compound_id": 3442549, "pref_name": "ACETIC ACID 3-ACETOXY-4-(5-PHENYL-4,5-DIHYDRO-ISOXAZOL-3-YL)-PHENYL ESTER", "inchikey": "SRINGCYAKWTOIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO5/c1-12(21)23-15-8-9-16(19(10-15)24-13(2)22)17-11-18(25-20-17)14-6-4-3-5-7-14/h3-10,18H,11H2,1-2H3", "smiles": "CC(=O)Oc1ccc(C2=NOC(C2)c3ccccc3)c(OC(=O)C)c1"}, {"compound_id": 3195410, "pref_name": "DIETHYL N,N'-ETHANE-1,2-DIYLBIS(N-(1-OXOISONONYL)-BETA-ALANINATE)", "inchikey": "JYJIHAKTINQWOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H56N2O6/c1-7-37-29(35)19-21-31(27(33)17-13-9-11-15-25(3)4)23-24-32(22-20-30(36)38-8-2)28(34)18-14-10-12-16-26(5)6/h25-26H,7-24H2,1-6H3", "smiles": "CCOC(=O)CCN(CCN(CCC(=O)OCC)C(=O)CCCCCC(C)C)C(=O)CCCCCC(C)C"}, {"compound_id": 3237355, "pref_name": "PHOSPHINE, TRIS(4-METHOXYPHENYL)-", "inchikey": "UYUUAUOYLFIRJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21O3P/c1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21/h4-15H,1-3H3", "smiles": "COc1ccc(cc1)P(c1ccc(OC)cc1)c1ccc(OC)cc1"}, {"compound_id": 3257055, "pref_name": "METHYL (CHLOROCARBONYL)[4-(TRIFLUOROMETHOXY)PHENYL]CARBAMATE", "inchikey": "XMTCQQIMRUZNCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClF3NO4/c1-18-9(17)15(8(11)16)6-2-4-7(5-3-6)19-10(12,13)14/h2-5H,1H3", "smiles": "COC(=O)N(C(=O)Cl)c1ccc(OC(F)(F)F)cc1"}, {"compound_id": 3441303, "pref_name": "2-OXO-N-(P-TOLYLCARBAMOYL)CYCLODODECANE-1-SULFONAMIDE", "inchikey": "LEXMBTMAYDZPST-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O4S/c1-16-12-14-17(15-13-16)21-20(24)22-27(25,26)19-11-9-7-5-3-2-4-6-8-10-18(19)23/h12-15,19H,2-11H2,1H3,(H2,21,22,24)", "smiles": "Cc1ccc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)cc1"}, {"compound_id": 3247147, "pref_name": "1,2-DIHYDRO-6-HYDROXY-1-(2-HYDROXYETHYL)-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "UXZFDLQNZDPYDE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10N2O3/c1-6-4-8(13)11(2-3-12)9(14)7(6)5-10/h4,12-13H,2-3H2,1H3", "smiles": "N#CC=1C(=O)N(C(O)=CC1C)CCO"}, {"compound_id": 2128292, "pref_name": "SUFENTANIL", "inchikey": "GGCSSNBKKAUURC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3", "smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1"}, {"compound_id": 3230334, "pref_name": "3-CHLORO-1-(4-FLUOROPHENYL)-5-(TRIFLUOROMETHYL)INDAN", "inchikey": "JAHJABLOCCBITR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11ClF4/c17-15-8-13(9-1-4-11(18)5-2-9)12-6-3-10(7-14(12)15)16(19,20)21/h1-7,13,15H,8H2", "smiles": "FC1=CC=C(C=C1)C2C3=CC=C(C=C3C(Cl)C2)C(F)(F)F"}, {"compound_id": 3249401, "pref_name": "FLURENOL-METHYL", "inchikey": "AJKQZRAAQMBNKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c1-18-14(16)15(17)12-8-4-2-6-10(12)11-7-3-5-9-13(11)15/h2-9,17H,1H3", "smiles": "COC(=O)C1(O)C2=C(C=CC=C2)C2=C1C=CC=C2"}, {"compound_id": 3431381, "pref_name": "ERYTHRO-1-(4-HYDROXY-3-METHOXYPHENYL)-2-{4-[(E)-3-HYDROXY-1-PROPENYL]-2-METHOXYPHENOXY}-1,3-PROPANEDIOL ", "inchikey": "FYEZJIXULOZDRT-WGLWSTOQSA-N", "inchi": "InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m1/s1", "smiles": "COc1cc(ccc1O)[C@H](O)[C@@H](CO)Oc2ccc(\\C=C\\CO)cc2OC"}, {"compound_id": 3429285, "pref_name": "S-METHYL 3-(3-INDOLYL)PROPYLDITHIOCARBAMATE ", "inchikey": "NDDDWJQLRFNJSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2S2/c1-17-13(16)14-8-4-5-10-9-15-12-7-3-2-6-11(10)12/h2-3,6-7,9,15H,4-5,8H2,1H3,(H,14,16)", "smiles": "CS\\C(=N\\CCCc1c[nH]c2ccccc12)\\S"}, {"compound_id": 3214071, "pref_name": "GLIMEPIRIDE URETHANE", "inchikey": "UZDRZEOOIXNUTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O6S/c1-4-15-12(2)11-21(16(15)22)17(23)19-10-9-13-5-7-14(8-6-13)28(25,26)20-18(24)27-3/h5-8H,4,9-11H2,1-3H3,(H,19,23)(H,20,24)", "smiles": "CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)OC)C1=O"}, {"compound_id": 3201550, "pref_name": "(2-CHLOROETHENYL)-BENZENE", "inchikey": "SBYMUDUGTIKLCR-VOTSOKGWSA-N", "inchi": "InChI=1S/C8H7Cl/c9-7-6-8-4-2-1-3-5-8/h1-7H/b7-6-", "smiles": "Cl/C=Cc1ccccc1"}, {"compound_id": 3440931, "pref_name": "2-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-3-(DIMETHYL(PHENYL)SILYL)-2-PHENYLPROPANENITRILE", "inchikey": "DYAVEEHWQSXFLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4Si/c1-25(2,19-11-7-4-8-12-19)15-20(13-21,14-24-17-22-16-23-24)18-9-5-3-6-10-18/h3-12,16-17H,14-15H2,1-2H3", "smiles": "C[Si](C)(CC(Cn1cncn1)(C#N)c2ccccc2)c3ccccc3"}, {"compound_id": 3209387, "pref_name": "TRALKOXYDIM", "inchikey": "DQFPEYARZIQXRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3", "smiles": "CCC(=NOCC)C1=C(CC(CC1=O)c2c(cc(cc2C)C)C)O"}, {"compound_id": 3218334, "pref_name": "BUTANOIC ACID, 3-METHYL-, HEXYL ESTER", "inchikey": "RSDDTPVXLMVLQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3", "smiles": "CCCCCCOC(=O)CC(C)C"}, {"compound_id": 3221307, "pref_name": "3,4-DIHYDRO-2H-PYRAN-2-YL ETHYL ETHER", "inchikey": "VZJFPIXCMVSTID-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-2-8-7-5-3-4-6-9-7/h4,6-7H,2-3,5H2,1H3", "smiles": "O1C=CCCC1OCC"}, {"compound_id": 3437305, "pref_name": "6,6-DICYCLOHEPTYL-3-METHOXY-3-(4-(METHYLSULFONYL)PHENYL)-3,6-DIHYDRO-2H-PYRAN", "inchikey": "XWOCEMZUDUBVTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H40O4S/c1-30-26(22-15-17-25(18-16-22)32(2,28)29)19-20-27(31-21-26,23-11-7-3-4-8-12-23)24-13-9-5-6-10-14-24/h15-20,23-24H,3-14,21H2,1-2H3", "smiles": "COC1(COC(C=C1)(C2CCCCCC2)C3CCCCCC3)c4ccc(cc4)S(=O)(=O)C"}, {"compound_id": 3449277, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-ISOPROPYL-2-PROPOXYPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "LBTDWSHURDHWSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23F2NO2/c1-4-10-25-19-11-14(13(2)3)8-9-15(19)18-12-26-21(24-18)20-16(22)6-5-7-17(20)23/h5-9,11,13,18H,4,10,12H2,1-3H3", "smiles": "CCCOc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)C"}, {"compound_id": 3217749, "pref_name": "1,13-DIHYDROXY-3,7,11-TRIS(2-HYDROXYETHYL)-3,7,11-TRIMETHYL-15-OXA-3,7,11-TRIAZONIAHEPTACOSANE TRISULPHATE", "inchikey": "WZWXGOKEZHRHLI-UHFFFAOYSA-H", "inchi": "InChI=1/2C32H72N3O6.3H2O4S/c2*1-5-6-7-8-9-10-11-12-13-14-29-41-31-32(40)30-35(4,24-28-39)20-16-18-33(2,21-25-36)17-15-19-34(3,22-26-37)23-27-38;3*1-5(2,3)4/h2*32,36-40H,5-31H2,1-4H3;3*(H2,1,2,3,4)/q2*+3;;;/p-6", "smiles": "O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].OCC[N+](C)(CCO)CCC[N+](C)(CCO)CCC[N+](C)(CCO)CC(O)COCCCCCCCCCCCC"}, {"compound_id": 3205363, "pref_name": "P-HYDROXYNEFAZODONE", "inchikey": "XGIODORTBODPTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32ClN5O3/c1-2-24-27-31(25(33)30(24)17-18-34-21-7-4-3-5-8-21)12-6-11-28-13-15-29(16-14-28)20-9-10-23(32)22(26)19-20/h3-5,7-10,19,32H,2,6,11-18H2,1H3", "smiles": "CCc1nn(CCCN2CCN(CC2)c2ccc(c(c2)Cl)O)c(=O)n1CCOc1ccccc1"}, {"compound_id": 3253037, "pref_name": "N-(2-AMINO-5-BENZOYLPHENYL)PROPANE-1-SULPHONAMIDE", "inchikey": "ANPFMRPEXKODMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O3S/c1-2-10-22(20,21)18-15-11-13(8-9-14(15)17)16(19)12-6-4-3-5-7-12/h3-9,11,18H,2,10,17H2,1H3", "smiles": "CCCS(=O)(=O)Nc1c(N)ccc(c1)C(=O)c1ccccc1"}, {"compound_id": 3433906, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2,6-DIMETHYLPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "XZXVLYSWPYCEQJ-VGMYHVDBSA-N", "inchi": "InChI=1S/C18H19ClN6O2/c1-12-4-3-5-13(2)16(12)22-23-18(25(26)27)17-20-8-9-24(17)11-14-6-7-15(19)21-10-14/h3-7,10,20H,8-9,11H2,1-2H3/b18-17+,23-22+", "smiles": "Cc1cccc(C)c1N=N\\C(=C/2\\NCCN2Cc3ccc(Cl)nc3)\\[N+](=O)[O-]"}, {"compound_id": 3436016, "pref_name": "(2R,4S)-N-(2-(2,6-DIMETHOXYPHENOXY)ETHYL)-4-PHENYLCHROMAN-2-AMINIUM", "inchikey": "ZMENUTKFAQTYKL-GBXCKJPGSA-N", "inchi": "InChI=1S/C25H27NO4/c1-27-22-13-8-14-23(28-2)25(22)29-16-15-26-24-17-20(18-9-4-3-5-10-18)19-11-6-7-12-21(19)30-24/h3-14,20,24,26H,15-17H2,1-2H3/t20-,24+/m0/s1", "smiles": "COc1cccc(OC)c1OCCN[C@H]2C[C@@H](c3ccccc3)c4ccccc4O2"}, {"compound_id": 3447645, "pref_name": "CLERODENDRIN A", "inchikey": "NXKWGKNTUFLKGN-NLDKIVAHSA-N", "inchi": "InChI=1S/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3/t20-,21-,22-,23+,24+,25+,26+,28-,29+,30+,31-/m1/s1", "smiles": "CC[C@@](C)(OC(=O)C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)C(=C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]15CO5)C"}, {"compound_id": 3200482, "pref_name": "3,5-OCTADIENONE", "inchikey": "LWRKMRFJEUFXIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3", "smiles": "CCC=CC=CC(=O)C"}, {"compound_id": 3245952, "pref_name": "DIMETHYL-P-TOLYLPHOSPHINE", "inchikey": "SBKKNXWJUVBJKE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13P/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3", "smiles": "C=1C=C(C=CC1P(C)C)C"}, {"compound_id": 3196593, "pref_name": "METHYL 2-CYANO-3-(2,3-DIHYDRO-2-METHYL-1H-INDOL-1-YL)ACRYLATE", "inchikey": "IELMCEIHXZGQBI-XFXZXTDPSA-N", "inchi": "InChI=1/C14H14N2O2/c1-10-7-11-5-3-4-6-13(11)16(10)9-12(8-15)14(17)18-2/h3-6,9-10H,7H2,1-2H3", "smiles": "N#CC(=CN1C=2C=CC=CC2CC1C)C(=O)OC"}, {"compound_id": 3234392, "pref_name": "1-[4-(DIMETHYLAMINO)PHENYL]-5-(4-METHYLPHENYL)PENTA-1,4-DIEN-3-ONE", "inchikey": "NLERDPHRELGZTH-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21NO/c1-16-4-6-17(7-5-16)10-14-20(22)15-11-18-8-12-19(13-9-18)21(2)3/h4-15H,1-3H3", "smiles": "O=C(C=CC1=CC=C(C=C1)N(C)C)C=CC2=CC=C(C=C2)C"}, {"compound_id": 3204430, "pref_name": "[1,1'-BIPHENYL]-2,2'-DIOL, 3,3',5,5'-TETRAMETHYL-", "inchikey": "XBDTZNMRTRPDKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2/c1-9-5-11(3)15(17)13(7-9)14-8-10(2)6-12(4)16(14)18/h5-8,17-18H,1-4H3", "smiles": "Cc1cc(C)c(O)c(c1)-c1cc(C)cc(C)c1O"}, {"compound_id": 3195113, "pref_name": "HYDROXYETHYL-P-PHENYLENEDIAMINE SULFATE", "inchikey": "HHVMYUPMJJDVPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-5,11H,9-10H2,1H3", "smiles": "CC(O)c1cc(N)ccc1N.[O-][S]([O-])(=O)=O"}, {"compound_id": 3254089, "pref_name": "PIPERAZIN-1-YLPROPANOL", "inchikey": "LWEOFVINMVZGAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O/c10-7-1-4-9-5-2-8-3-6-9/h8,10H,1-7H2", "smiles": "OCCCN1CCNCC1"}, {"compound_id": 3209702, "pref_name": "6-NITROQUINOLINE", "inchikey": "SMHPLBXIVNQFBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O2/c12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h1-6H", "smiles": "[O-][N+](=O)c1cc2cccnc2cc1"}, {"compound_id": 3215614, "pref_name": "DIBROMOPYRANTHRENE-8,16-DIONE", "inchikey": "HJICBVMRKHYRDH-UHFFFAOYSA-N", "inchi": "InChI=1/C30H12Br2O2/c31-22-10-9-16-21-12-14-5-7-18-25-20(15-3-1-2-4-17(15)29(18)33)11-13-6-8-19(26(21)24(13)23(14)25)30(34)27(16)28(22)32/h1-12H", "smiles": "O=C1C=2C=CC=CC2C=3C=C4C=CC=5C(=O)C=6C(Br)=C(Br)C=CC6C7=CC8=CC=C1C3C8=C4C57"}, {"compound_id": 3199883, "pref_name": "P-CYCLOPENTYLBENZALDEHYDE", "inchikey": "PYEFFBOZWVJKEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c13-9-10-5-7-12(8-6-10)11-3-1-2-4-11/h5-9,11H,1-4H2", "smiles": "O=Cc1ccc(cc1)C1CCCC1"}, {"compound_id": 3443494, "pref_name": "5-BROMO-3-FORMYL-6-METHOXYCARBAZOLE", "inchikey": "CJVVJNIAYHDVRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrNO2/c1-18-12-5-4-11-13(14(12)15)9-6-8(7-17)2-3-10(9)16-11/h2-7,16H,1H3", "smiles": "COc1ccc2[nH]c3ccc(C=O)cc3c2c1Br"}, {"compound_id": 3443910, "pref_name": "2-CHLORO-9,10-DIHYDROCHROMENO[4,3-B]CYCLOPENTA[E]PYRIDIN-6(8H)-ONE", "inchikey": "UHFPCOUDZKHNFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClNO2/c16-9-4-5-13-10(7-9)14-11(15(18)19-13)6-8-2-1-3-12(8)17-14/h4-7H,1-3H2", "smiles": 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"FYTPGBJPTDQJCG-UHFFFAOYSA-N", "inchi": "InChI=1/CH2Cl4Si/c2-1-6(3,4)5/h1H2", "smiles": "ClC[Si](Cl)(Cl)Cl"}, {"compound_id": 3198649, "pref_name": "4,4'-[1,4-PHENYLENEBIS[IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO]]BIS[5-HYDROXY-6-[(2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "OVSNDJXCFPSPDZ-YGZNCWGHSA-N", "inchi": "InChI=1S/C44H30Cl2N14O20S6/c45-39-51-41(55-43(53-39)49-27-17-23(81(63,64)65)13-19-15-31(85(75,76)77)35(37(61)33(19)27)59-57-25-5-1-3-7-29(25)83(69,70)71)47-21-9-11-22(12-10-21)48-42-52-40(46)54-44(56-42)50-28-18-24(82(66,67)68)14-20-16-32(86(78,79)80)36(38(62)34(20)28)60-58-26-6-2-4-8-30(26)84(72,73)74/h1-18,57-58H,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,47,49,51,53,55)(H2,48,50,52,54,56)/b59-35+,60-36+", "smiles": "OS(=O)(=O)c1cc2c(c(Nc3nc(Cl)nc(Nc4ccc(Nc5nc(Nc6cc(cc7c6C(=O)/C(=N/Nc6ccccc6S(=O)(=O)O)/C(=C7)S(=O)(=O)O)S(=O)(=O)O)nc(Cl)n5)cc4)n3)c1)C(=O)/C(=N/Nc1ccccc1S(=O)(=O)O)/C(=C2)S(=O)(=O)O"}, {"compound_id": 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"InChI=1S/C6H5F9O/c1-2-16-6(14,15)3(7,4(8,9)10)5(11,12)13/h2H2,1H3", "smiles": "CCOC(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 2318667, "pref_name": "BETAMETHASONE ACETATE", "inchikey": "AKUJBENLRBOFTD-QZIXMDIESA-N", "inchi": "InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"}, {"compound_id": 3193365, "pref_name": "2,4,6-TRIMETHYLNONANE-4-THIOL", "inchikey": "UHWKUFSXTLGDBC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26S/c1-6-7-11(4)9-12(5,13)8-10(2)3/h10-11,13H,6-9H2,1-5H3", "smiles": "SC(C)(CC(C)C)CC(C)CCC"}, {"compound_id": 3455992, "pref_name": "5-METHYLISOXAZOL-3-YL DIMETHYLCARBAMATE", "inchikey": "KHMWTSQAHPMPEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O3/c1-5-4-6(8-12-5)11-7(10)9(2)3/h4H,1-3H3", "smiles": 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"smiles": "[O-][N+](=O)c1cccc(\\C=C\\2/S\\C(=N\\c3cccc(Cl)c3)\\NC2=O)c1"}, {"compound_id": 3451949, "pref_name": "N2-(4-(BENZO[D]OXAZOL-2-YL)PHENYL)-N4-(4-FLUOROPHENYL)-6-MORPHOLINO-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "VHQAYTFXLLAKSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22FN7O2/c27-18-7-11-20(12-8-18)29-25-31-24(32-26(33-25)34-13-15-35-16-14-34)28-19-9-5-17(6-10-19)23-30-21-3-1-2-4-22(21)36-23/h1-12H,13-16H2,(H2,28,29,31,32,33)", "smiles": "Fc1ccc(Nc2nc(Nc3ccc(cc3)c4oc5ccccc5n4)nc(n2)N6CCOCC6)cc1"}, {"compound_id": 3231505, "pref_name": "HALOXYFOP", "inchikey": "GOCUAJYOYBLQRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)", "smiles": "CC(OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1)C(O)=O"}, {"compound_id": 3215394, "pref_name": "(2S,3S,4S,5R)-6-(4-ETHYLPHENOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "VCVXAAYLLIDUGA-ZAOAHOKWSA-N", "inchi": "InChI=1S/C14H18O7/c1-2-7-3-5-8(6-4-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/t9-,10-,11+,12-,14?/m0/s1", "smiles": "CCc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3460690, "pref_name": "4-{4-[2-(4-(QUINOXALIN-2-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}THIAZOL-2-OL", "inchikey": "DNDIHGXZQYGHSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N5OS/c29-23-26-21(16-30-23)18-7-5-17(6-8-18)9-10-27-11-13-28(14-12-27)22-15-24-19-3-1-2-4-20(19)25-22/h1-8,15-16H,9-14H2,(H,26,29)", "smiles": "Oc1nc(cs1)c2ccc(CCN3CCN(CC3)c4cnc5ccccc5n4)cc2"}, {"compound_id": 3232174, "pref_name": "3-(4-CHLOROPHENOXY)-2-METHOXY-N,N-DIMETHYL-4-NITROANILINE", "inchikey": "SAXSJUKXNJYCBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2O4/c1-17(2)12-8-9-13(18(19)20)15(14(12)21-3)22-11-6-4-10(16)5-7-11/h4-9H,1-3H3", "smiles": "COc1c(ccc(c1Oc1ccc(Cl)cc1)[N+](=O)[O-])N(C)C"}, {"compound_id": 3454516, "pref_name": "N-(3,4-DICHLOROPHENYL)-2-(3,4-DICHLOROPHENYLAMINO)-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "ZUTLJJATCJOTMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18Cl4N2O3S/c1-20(2)9-17(25-11-3-5-13(21)15(23)7-11)19(18(27)10-20)30(28,29)26-12-4-6-14(22)16(24)8-12/h3-8,25-26H,9-10H2,1-2H3", "smiles": "CC1(C)CC(=O)C(=C(C1)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)Nc3ccc(Cl)c(Cl)c3"}, {"compound_id": 3251919, "pref_name": "MIRFENTANIL", "inchikey": "BJZZDOLVVLWFHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2", "smiles": "O=C(c1ccco1)N(c1cnccn1)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": 3237267, "pref_name": "2-NITRO-P-TOLUENESULPHONYL CHLORIDE", "inchikey": "HEVNLMSJUFKWBS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6ClNO4S/c1-5-2-3-7(14(8,12)13)6(4-5)9(10)11/h2-4H,1H3", "smiles": "O=[N+]([O-])C1=CC(=CC=C1S(=O)(=O)Cl)C"}, {"compound_id": 3229535, "pref_name": "TOSIFEN", "inchikey": "XILWEASNBDKGSA-AWEZNQCLSA-N", "inchi": "InChI=1S/C17H20N2O3S/c1-13-8-10-16(11-9-13)23(21,22)19-17(20)18-14(2)12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H2,18,19,20)/t14-/m1/s1", "smiles": "CC(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3245729, "pref_name": "ETHYL 2-(4-ACETYLPHENOXY)-2-METHYLPROPIONATE", "inchikey": "IWZIHRDNGZLBRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O4/c1-5-17-13(16)14(3,4)18-12-8-6-11(7-9-12)10(2)15/h6-9H,5H2,1-4H3", "smiles": "O=C(OCC)C(OC1=CC=C(C=C1)C(=O)C)(C)C"}, {"compound_id": 3240619, "pref_name": "2-NAPHTHALENAMINE, 3-BROMO-", "inchikey": "XMDCYZRDFRTBQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrN/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6H,12H2", "smiles": "Nc1c(Br)cc2ccccc2c1"}, {"compound_id": 3443062, "pref_name": "7-CHLORO-N'-(2-CHLOROBENZYLIDENE)-1-CYCLOPROPYL-6-FLUORO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "LWZLJVIAOAMZFS-OPVMPGTRSA-N", "inchi": "InChI=1S/C20H14Cl2FN3O2/c21-15-4-2-1-3-11(15)9-24-25-20(28)14-10-26(12-5-6-12)18-8-16(22)17(23)7-13(18)19(14)27/h1-4,7-10,12H,5-6H2,(H,25,28)/b24-9-", "smiles": "Fc1cc2C(=O)C(=CN(C3CC3)c2cc1Cl)C(=O)N\\N=C/c4ccccc4Cl"}, {"compound_id": 3252982, "pref_name": "1,4-BENZENEDIMETHANAMINE", "inchikey": "ISKQADXMHQSTHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6,9-10H2", "smiles": "NCc1ccc(CN)cc1"}, {"compound_id": 3432988, "pref_name": "TYLOPHORINE HYDROCHLORIDE", "inchikey": "PDABAAPXQRBTMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO4.ClH/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;/h9-12,14H,5-8,13H2,1-4H3;1H", "smiles": "Cl.COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 3208730, "pref_name": "SODIUM 5,6,7,8-TETRAHYDRONAPHTHALENE-2-SULPHONATE", "inchikey": "IKFUOWLTOBNMNS-UHFFFAOYSA-M", "inchi": "InChI=1/C10H12O3S.Na/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h5-7H,1-4H2,(H,11,12,13);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C2C(=C1)CCCC2"}, {"compound_id": 3202120, "pref_name": "UREA, 1-ISOPROPYL-2-THIO-", "inchikey": "POXAIQSXNOEQGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2S/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7)", "smiles": "CC(C)NC(=S)N"}, {"compound_id": 3434266, "pref_name": "N-(2-CHLORO-1-(4-(PENTYLOXY)PHENYL)ETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "FSRGKPPSPDQHPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28ClN3O2/c1-4-6-7-12-26-17-10-8-15(9-11-17)18(14-21)22-20(25)19-13-16(5-2)23-24(19)3/h8-11,13,18H,4-7,12,14H2,1-3H3,(H,22,25)", "smiles": "CCCCCOc1ccc(cc1)C(CCl)NC(=O)c2cc(CC)nn2C"}, {"compound_id": 3459397, "pref_name": "11-(3-AMINOPROPYLAMINO)-5-METHYL-5H-INDOLO[2,3-B]QUINOLINE-9-CARBOXYLIC ACID", "inchikey": "ILCGFSZFYCRQFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O2/c1-24-16-6-3-2-5-13(16)18(22-10-4-9-21)17-14-11-12(20(25)26)7-8-15(14)23-19(17)24/h2-3,5-8,11,14-15,22H,4,9-10,21H2,1H3,(H,25,26)", "smiles": "CN1C2=NC3C=CC(=CC3C2=C(NCCCN)c4ccccc14)C(=O)O"}, {"compound_id": 3427177, "pref_name": "ALSTERPAULLONE", "inchikey": "OLUKILHGKRVDCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)", "smiles": "[O-][N+](=O)c1ccc2[nH]c3c(CC(=O)Nc4ccccc34)c2c1"}, {"compound_id": 3218750, "pref_name": "OCTADECYL CYANOACETATE", "inchikey": "NNBNVJGHIBGDAW-UHFFFAOYSA-N", "inchi": "InChI=1/C21H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23)18-19-22/h2-18,20H2,1H3", "smiles": "N#CCC(=O)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3236556, "pref_name": "4-FLUOROBENZOPHENONE", "inchikey": "OGTSHGYHILFRHD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9FO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H", "smiles": "O=C(C=1C=CC=CC1)C2=CC=C(F)C=C2"}, {"compound_id": 3454193, "pref_name": "2-(3-((2-CHLORO-5-METHYLPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "YDGJRZNRRWOOHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClNO3/c1-12-7-8-15(19)16(9-12)23-11-13-5-4-6-14(10-13)17(22-3)18(21)20-2/h4-10,17H,11H2,1-3H3,(H,20,21)", "smiles": "CNC(=O)C(OC)c1cccc(COc2cc(C)ccc2Cl)c1"}, {"compound_id": 3460799, "pref_name": "{5-[4-(4-AMINO-3-METHYL-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL)PHENYL][1,3,4]OXADIAZOL-2-YLSULFANYL}-ACETIC ACID ETHYL ESTER", "inchikey": "SZSNDKSDKNHIKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N6O4S/c1-3-24-12(22)8-26-14-18-17-13(25-14)10-4-6-11(7-5-10)21-15(23)20(16)9(2)19-21/h4-7H,3,8,16H2,1-2H3", "smiles": "CCOC(=O)CSc1oc(nn1)c2ccc(cc2)N3N=C(C)N(N)C3=O"}, {"compound_id": 3210357, "pref_name": "2-[[4-[BUTYL(2-HYDROXYETHYL)AMINO]-2-METHYLPHENYL]AZO]-5-NITROBENZENE-1,3-DICARBONITRILE", "inchikey": "CWYBIEDMCGLVEB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H22N6O3/c1-3-4-7-26(8-9-28)18-5-6-20(15(2)10-18)24-25-21-16(13-22)11-19(27(29)30)12-17(21)14-23/h5-6,10-12,28H,3-4,7-9H2,1-2H3", "smiles": "N#CC=1C=C(C=C(C#N)C1N=NC2=CC=C(C=C2C)N(CCO)CCCC)[N+](=O)[O-]"}, {"compound_id": 3195818, "pref_name": "3-CHLORO-2-(ISOPROPYLTHIO)ANILINE", "inchikey": "HJYRCWDQTVQNJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12ClNS/c1-6(2)12-9-7(10)4-3-5-8(9)11/h3-6H,11H2,1-2H3", "smiles": "CC(C)Sc1c(N)cccc1Cl"}, {"compound_id": 3223465, "pref_name": "ETHYL 2-ETHYL-6,6-DIMETHYLCYCLOHEX-2-ENE-1-CARBOXYLATE", "inchikey": "CQHUPYQUERYPML-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-5-10-8-7-9-13(3,4)11(10)12(14)15-6-2/h8,11H,5-7,9H2,1-4H3", "smiles": "CCOC(=O)C1C(=CCCC1(C)C)CC"}, {"compound_id": 3236585, "pref_name": "P-NITRO-N-PROPYLBENZYLAMINE HYDROCHLORIDE", "inchikey": "LWISLZIFEARHJI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O2.ClH/c1-2-7-11-8-9-3-5-10(6-4-9)12(13)14;/h3-6,11H,2,7-8H2,1H3;1H", "smiles": "Cl.O=[N+]([O-])C1=CC=C(C=C1)CNCCC"}, {"compound_id": 3208464, "pref_name": "TRIMETHYL(OCTADECYLOXY)SILANE", "inchikey": "GVPDNFYOFKBFEN-UHFFFAOYSA-N", "inchi": "InChI=1/C21H46OSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2,3)4/h5-21H2,1-4H3", "smiles": "O(CCCCCCCCCCCCCCCCCC)[Si](C)(C)C"}, {"compound_id": 2321902, "pref_name": "PIRETANIDE", "inchikey": "UJEWTUDSLQGTOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)", "smiles": "NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1"}, {"compound_id": 3122892, "pref_name": "BEVANTOLOL HYDROCHLORIDE", "inchikey": "FJTKCFSPYUMXJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H", "smiles": "COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC.Cl"}, {"compound_id": 3456112, "pref_name": "ETHYL 4-(3,3-DIMETHYL-2-(6-METHYLPYRIDIN-3-YLOXY)BUTOXY)BENZOATE", "inchikey": "GXFYMUBNSFWUKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO4/c1-6-24-20(23)16-8-11-17(12-9-16)25-14-19(21(3,4)5)26-18-10-7-15(2)22-13-18/h7-13,19H,6,14H2,1-5H3", "smiles": "CCOC(=O)c1ccc(OCC(Oc2ccc(C)nc2)C(C)(C)C)cc1"}, {"compound_id": 3256963, "pref_name": "RIFAMPICIN", "inchikey": "JQXXHWHPUNPDRT-WLSIYKJHSA-N", "inchi": "InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1", "smiles": "C[C@H]1/C=C/C=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C"}, {"compound_id": 3252820, "pref_name": "N-(2,6-DICHLOROPHENYL)ANTHRANILIC ACID", "inchikey": "FAFKIFYBYASEDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2NO2/c14-9-5-3-6-10(15)12(9)16-11-7-2-1-4-8(11)13(17)18/h1-7,16H,(H,17,18)", "smiles": "OC(=O)c1ccccc1Nc2c(Cl)cccc2Cl"}, {"compound_id": 3261007, "pref_name": "C.I. PIGMENT YELLOW 97", "inchikey": "WNWZKKBGFYKSGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27ClN4O8S/c1-15(32)25(26(33)28-18-12-20(36-2)17(27)11-21(18)37-3)30-29-19-13-23(39-5)24(14-22(19)38-4)40(34,35)31-16-9-7-6-8-10-16/h6-14,25,31H,1-5H3,(H,28,33)", "smiles": "COc1cc(NC(=O)C(N=Nc2cc(OC)c(cc2OC)S(=O)(=O)Nc2ccccc2)C(C)=O)c(OC)cc1Cl"}, {"compound_id": 3256832, "pref_name": "2,3,4,6-TETRA-O-METHYL-A-D-GLUCOSE", "inchikey": "LMWNQPUYOLOJQP-UTINFBMNSA-N", "inchi": "InChI=1/C10H20O6/c1-13-6-7(12)9(15-3)10(16-4)8(5-11)14-2/h5,7-10,12H,6H2,1-4H3", "smiles": "O=CC(OC)C(OC)C(OC)C(O)COC"}, {"compound_id": 3443798, "pref_name": "(R)-3-MERCAPTO-2-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)PROPANOIC ACID", "inchikey": "RMLOOXGVFQPOKP-JTQLQIEISA-N", "inchi": "InChI=1S/C12H12N2O3S/c1-7-13-9-5-3-2-4-8(9)11(15)14(7)10(6-18)12(16)17/h2-5,10,18H,6H2,1H3,(H,16,17)/t10-/m0/s1", "smiles": "CC1=Nc2ccccc2C(=O)N1[C@@H](CS)C(=O)O"}, {"compound_id": 3236240, "pref_name": "C.I. FLUORESCENT BRIGHTENING AGENT 28", "inchikey": "CNGYZEMWVAWWOB-VAWYXSNFSA-N", "inchi": "InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+", "smiles": "OCCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(n4)N(CCO)CCO)cc3S(O)(=O)=O)c(c2)S(O)(=O)=O)n1"}, {"compound_id": 3437558, "pref_name": "5-((6,6-DIMETHOXYCYCLOHEXA-1,3-DIENYLAMINO)(HEPTAN-2-YL(4-(PENTAN-2-YLOXY)BENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "ZRGLCZBDNNMQDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H50N2O7/c1-9-11-12-16-24(3)36(23-26-18-20-27(21-19-26)41-25(4)15-10-2)30(29-31(37)42-33(5,6)43-32(29)38)35-28-17-13-14-22-34(28,39-7)40-8/h13-14,17-21,24-25,35H,9-12,15-16,22-23H2,1-8H3", "smiles": "CCCCCC(C)N(Cc1ccc(OC(C)CCC)cc1)C(=C2C(=O)OC(C)(C)OC2=O)NC3=CC=CCC3(OC)OC"}, {"compound_id": 3431087, "pref_name": "(S)-1-(3-MORPHOLINOPHENYL)ETHANAMINE", "inchikey": "HUBJUNYFFJVKPC-JTQLQIEISA-N", "inchi": "InChI=1S/C12H18N2O/c1-10(13)11-3-2-4-12(9-11)14-5-7-15-8-6-14/h2-4,9-10H,5-8,13H2,1H3/t10-/m0/s1", "smiles": "C[C@H](N)c1cccc(c1)N2CCOCC2"}, {"compound_id": 3217083, "pref_name": "BROMOCYCLOPENTYLMAGNESIUM", "inchikey": "PZOJUJCALDFFHC-UHFFFAOYSA-M", "inchi": "InChI=1/C5H9.BrH.Mg/c1-2-4-5-3-1;;/h1H,2-5H2;1H;/q;;+1/p-1/rC5H9BrMg/c6-7-5-3-1-2-4-5/h5H,1-4H2", "smiles": "Br[Mg]C1CCCC1"}, {"compound_id": 3452661, "pref_name": "(2'-FLUORO-BIPHENYL-4-YL)-[5-(2-FLUORO-PHENYL)-BENZOFURAN-2-YL]METHANONE", "inchikey": "YSJWEDKIWRSXAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H16F2O2/c28-23-7-3-1-5-21(23)17-9-11-18(12-10-17)27(30)26-16-20-15-19(13-14-25(20)31-26)22-6-2-4-8-24(22)29/h1-16H", "smiles": "Fc1ccccc1c2ccc(cc2)C(=O)c3oc4ccc(cc4c3)c5ccccc5F"}, {"compound_id": 3451684, "pref_name": "3-CHLORO-4-(2-MERCAPTOQUINOLIN-3-YL)-1-P-TOLYLAZETIDIN-2-ONE", "inchikey": "PAOITCVSMNJAQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN2OS/c1-11-6-8-13(9-7-11)22-17(16(20)19(22)23)14-10-12-4-2-3-5-15(12)21-18(14)24/h2-10,16-17H,1H3,(H,21,24)", "smiles": "Cc1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3449389, "pref_name": "(Z)-2-METHOXYETHYL 3-(4-((2-CHLOROTHIAZOL-5-YL)METHOXY)BENZYLAMINO)-2-CYANOBUT-2-ENOATE", "inchikey": "YMUIUOAYHSRVAK-LGMDPLHJSA-N", "inchi": "InChI=1S/C19H20ClN3O4S/c1-13(17(9-21)18(24)26-8-7-25-2)22-10-14-3-5-15(6-4-14)27-12-16-11-23-19(20)28-16/h3-6,11,22H,7-8,10,12H2,1-2H3/b17-13-", "smiles": "COCCOC(=O)\\C(=C(\\C)/NCc1ccc(OCc2cnc(Cl)s2)cc1)\\C#N"}, {"compound_id": 2324195, "pref_name": "TIPIRACIL HYDROCHLORIDE", "inchikey": "KGHYQYACJRXCAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN4O2.ClH/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11;/h11H,1-4H2,(H2,12,13,15,16);1H", "smiles": "Cl.N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl"}, {"compound_id": 3223741, "pref_name": "CHOLESTA-5,7,24-TRIEN-3 BETA-OL", "inchikey": "RUSSPKPUXDSHNC-DDPQNLDTSA-N", "inchi": "InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1", "smiles": "C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3258100, "pref_name": "FMOC-ASN(TRT)-OH", "inchikey": "KJYAFJQCGPUXJY-UMSFTDKQSA-N", "inchi": "InChI=1S/C38H32N2O5/c39-35(41)24-34(36(42)43)40(37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H2,39,41)(H,42,43)/t34-/m0/s1", "smiles": "NC(=O)C[C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O"}, {"compound_id": 3246276, "pref_name": "2-(DIMETHYL(3-PALMITAMIDOPROPYL)AMMONIO)ACETATE", "inchikey": "OTKWLUKIHNEGIG-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]"}, {"compound_id": 3204634, "pref_name": "NONATETRACONTAFLUORO-24-IODOTETRACOSANE", "inchikey": "JRJHYWMITKGGTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24F49I/c25-1(26,3(29,30)5(33,34)7(37,38)9(41,42)11(45,46)13(49,50)15(53,54)17(57,58)19(61,62)21(65,66)23(69,70)71)2(27,28)4(31,32)6(35,36)8(39,40)10(43,44)12(47,48)14(51,52)16(55,56)18(59,60)20(63,64)22(67,68)24(72,73)74", "smiles": "FC(I)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3242979, "pref_name": "1-METHYLTRIDECYL-BENZENE", "inchikey": "GDFUGKICRHMMOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34/c1-3-4-5-6-7-8-9-10-11-13-16-19(2)20-17-14-12-15-18-20/h12,14-15,17-19H,3-11,13,16H2,1-2H3", "smiles": "CCCCCCCCCCCCC(C)c1ccccc1"}, {"compound_id": 3451385, "pref_name": "N-(4-(N-ACETYLSULFAMOYL)PHENYL)-2-(6-METHOXYNAPHTHALEN-2-YL)PROPANAMIDE", "inchikey": "BNYWMNLKHDBFBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O5S/c1-14(16-4-5-18-13-20(29-3)9-6-17(18)12-16)22(26)23-19-7-10-21(11-8-19)30(27,28)24-15(2)25/h4-14H,1-3H3,(H,23,26)(H,24,25)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)Nc3ccc(cc3)S(=O)(=O)NC(=O)C"}, {"compound_id": 3437526, "pref_name": "2-[4-(2-DIMETHYLAMINOETHOXY)-3-METHOXYBENZYLIDENE]-INDAN-1-ONE", "inchikey": "YIQANXGWCZCRHR-SFQUDFHCSA-N", "inchi": "InChI=1S/C21H23NO3/c1-22(2)10-11-25-19-9-8-15(13-20(19)24-3)12-17-14-16-6-4-5-7-18(16)21(17)23/h4-9,12-13H,10-11,14H2,1-3H3/b17-12+", "smiles": "COc1cc(\\C=C\\2/Cc3ccccc3C2=O)ccc1OCCN(C)C"}, {"compound_id": 3226267, "pref_name": "1-ETHYL-1,4-DIHYDRO-7-HYDROXY-6-METHOXY-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "ISLQOPMMYRNQEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO5/c1-3-14-6-8(13(17)18)12(16)7-4-11(19-2)10(15)5-9(7)14/h4-6,15H,3H2,1-2H3,(H,17,18)", "smiles": "CCn1cc(C(=O)O)c(=O)c2c1cc(O)c(OC)c2"}, {"compound_id": 3440920, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-ISOPROPYLIMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "BWBNJLATISFRRW-QINSGFPZSA-N", "inchi": "InChI=1S/C12H16ClN5O2/c1-9(2)17-6-5-16(12(17)15-18(19)20)8-10-3-4-11(13)14-7-10/h3-4,7,9H,5-6,8H2,1-2H3/b15-12-", "smiles": "CC(C)N1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-]"}, {"compound_id": 3261992, "pref_name": "N,N-DIMETHYLADENOSINE", "inchikey": "WVGPGNPCZPYCLK-WOUKDFQISA-N", "inchi": "InChI=1/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3", "smiles": "OCC1OC(N2C=NC=3C2=NC=NC3N(C)C)C(O)C1O"}, {"compound_id": 3198162, "pref_name": "2-METHYLNONYL ACRYLATE", "inchikey": "DYJRZZRIXYRTMH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-4-6-7-8-9-10-12(3)11-15-13(14)5-2/h5,12H,2,4,6-11H2,1,3H3", "smiles": "O=C(OCC(C)CCCCCCC)C=C"}, {"compound_id": 3231887, "pref_name": "METHYL 4-CHLORO-2-(CHLOROSULPHONYL)BENZOATE", "inchikey": "AKVPERSFJZUJKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O4S/c1-14-8(11)6-3-2-5(9)4-7(6)15(10,12)13/h2-4H,1H3", "smiles": "COC(=O)c1c(cc(Cl)cc1)S(=O)(=O)Cl"}, {"compound_id": 3455459, "pref_name": "N-(3-CHLOROPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "MUSGGKQKXSTCMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClF3N2O3/c1-8-12(14(16,17)18)19-23-13(8)22-7-11(21)20(2)10-5-3-4-9(15)6-10/h3-6H,7H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2cccc(Cl)c2"}, {"compound_id": 3210479, "pref_name": "BETA-D-MANNOSE", "inchikey": "WQZGKKKJIJFFOK-RWOPYEJCSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1", "smiles": "OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3245188, "pref_name": "2-METHYL-6-METHYLENEOCT-7-EN-2-OL, DIHYDRO DERIVATIVE.", "inchikey": "VOATZOQREKBJMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h11H,2,5-8H2,1,3-4H3", "smiles": "CCC(=C)CCCC(C)(C)O"}, {"compound_id": 3226913, "pref_name": "ETHENE, 1,1'-OXYBIS-", "inchikey": "QYKIQEUNHZKYBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2", "smiles": "C=COC=C"}, {"compound_id": 3215971, "pref_name": "ACETIC ACID, 2-ETHYLBUTYL ESTER", "inchikey": "HQLKZWRSOHTERR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-4-8(5-2)6-10-7(3)9/h8H,4-6H2,1-3H3", "smiles": "CCC(CC)COC(=O)C"}, {"compound_id": 3429836, "pref_name": "PHENYL(4-PHENYLPIPERAZIN-1-YL)METHANONE ", "inchikey": "PIGJYCFPOKYNLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O/c20-17(15-7-3-1-4-8-15)19-13-11-18(12-14-19)16-9-5-2-6-10-16/h1-10H,11-14H2", "smiles": "O=C(N1CCN(CC1)c2ccccc2)c3ccccc3"}, {"compound_id": 3448518, "pref_name": "4,7-DIFLUOROISOBENZOFURAN-1,3-DIONE", "inchikey": "AVLRPSLTCCWJKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2F2O3/c9-3-1-2-4(10)6-5(3)7(11)13-8(6)12/h1-2H", "smiles": "Fc1ccc(F)c2C(=O)OC(=O)c12"}, {"compound_id": 3206927, "pref_name": "SODIUM DIETHYL 2-[(2-AMINO-8-HYDROXY-6-SULPHONATONAPHTHYL)AZO]TEREPHTHALATE", "inchikey": "OGANMMJCDWWWJR-UHFFFAOYSA-M", "inchi": "InChI=1/C22H21N3O8S.Na/c1-3-32-21(27)13-5-7-15(22(28)33-4-2)17(10-13)24-25-20-16(23)8-6-12-9-14(34(29,30)31)11-18(26)19(12)20;/h5-11,26H,3-4,23H2,1-2H3,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=C(OCC)C1=CC=C(C(=O)OCC)C(N=NC2=C(N)C=CC3=CC(=CC(O)=C23)S(=O)(=O)[O-])=C1"}, {"compound_id": 3455484, "pref_name": "N-(1-((6-CHLORO-5-PROPYLPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "WKVVEBPMLWPZEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClN5O2/c1-2-3-10-6-9(7-15-11(10)13)8-17-5-4-14-12(17)16-18(19)20/h6-7H,2-5,8H2,1H3,(H,14,16)", "smiles": "CCCc1cc(CN2CCN/C/2=N\\[N+](=O)[O-])cnc1Cl"}, {"compound_id": 3427203, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-15-{[(2R,3S)-3-[(3-CHLOROPHENYL)FORMAMIDO]-2-HYDROXY-3-PHENYLPROPANOYL]OXY}-1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "OXEKAIRPEWMBFZ-MZXODVADSA-N", "inchi": "InChI=1S/C47H50ClNO14/c1-24-31(61-43(57)36(53)35(27-14-9-7-10-15-27)49-41(55)29-18-13-19-30(48)20-29)22-47(58)40(62-42(56)28-16-11-8-12-17-28)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,49,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6cccc(Cl)c6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3202528, "pref_name": "1,4-BENZODIOXIN", "inchikey": "HPARLNRMYDSBNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H", "smiles": "O1C=COc2ccccc12"}, {"compound_id": 3436307, "pref_name": "2-({1-[4-(AMINOSULFONYL)PHENYL]-3-(4-METHOXYPHENYL)-1HPYRAZOL-4-YL}METHYLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "NXVKUYHMZDAHJL-UFFVCSGVSA-N", "inchi": "InChI=1S/C18H18N6O3S2/c1-27-15-6-2-12(3-7-15)17-13(10-21-22-18(19)28)11-24(23-17)14-4-8-16(9-5-14)29(20,25)26/h2-11H,1H3,(H3,19,22,28)(H2,20,25,26)/b21-10+", "smiles": "COc1ccc(cc1)c2nn(cc2\\C=N\\NC(=S)N)c3ccc(cc3)S(=O)(=O)N"}, {"compound_id": 3434856, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-4-(2-FLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)BUT-3-EN-2-OL", "inchikey": "WXSPVGUYMVFNHY-VAWYXSNFSA-N", "inchi": "InChI=1S/C24H18Cl2FN3O2/c25-18-5-7-19(8-6-18)32-20-9-10-21(22(26)13-20)24(31,14-30-16-28-15-29-30)12-11-17-3-1-2-4-23(17)27/h1-13,15-16,31H,14H2/b12-11+", "smiles": "OC(Cn1cncn1)(\\C=C\\c2ccccc2F)c3ccc(Oc4ccc(Cl)cc4)cc3Cl"}, {"compound_id": 3208368, "pref_name": "4-DECENE-1,10-DIAMINE", "inchikey": "BFSPDSULNCBNTM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22N2/c11-9-7-5-3-1-2-4-6-8-10-12/h1,3H,2,4-12H2", "smiles": "NCCCC=CCCCCCN"}, {"compound_id": 3202994, "pref_name": "3-(PHOSPHONOOXY)-N-(O-TOLYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "NQMNDWPDYBPJNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16NO5P/c1-12-6-2-5-9-16(12)19-18(20)15-10-13-7-3-4-8-14(13)11-17(15)24-25(21,22)23/h2-11H,1H3,(H,19,20)(H2,21,22,23)", "smiles": "Cc1c(NC(=O)c2c(OP(=O)(O)O)cc3ccccc3c2)cccc1"}, {"compound_id": 3254003, "pref_name": "1-(BUTYLAMINO)-4-((3-METHYLBUTYL)AMINO)ANTHRAQUINONE", "inchikey": "UAWLYFQIAWYUDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O2/c1-4-5-13-24-18-10-11-19(25-14-12-15(2)3)21-20(18)22(26)16-8-6-7-9-17(16)23(21)27/h6-11,15,24-25H,4-5,12-14H2,1-3H3", "smiles": "CCCCNc1c2C(=O)c3ccccc3C(=O)c2c(NCCC(C)C)cc1"}, {"compound_id": 3243097, "pref_name": "IOTETRIC ACID", "inchikey": "XPEPMWYMISJEEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22I6N2O10/c25-11-7-13(27)21(19(29)17(11)23(35)36)31-15(33)9-41-5-3-39-1-2-40-4-6-42-10-16(34)32-22-14(28)8-12(26)18(20(22)30)24(37)38/h7-8H,1-6,9-10H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38)", "smiles": "OC(=O)c1c(I)cc(I)c(NC(=O)COCCOCCOCCOCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I"}, {"compound_id": 3224722, "pref_name": "2-[[2-[[[2,2-BIS(HYDROXYMETHYL)BUTOXY]METHOXY]METHYL]-2-(HYDROXYMETHYL)BUTOXY]METHYL]-2-ETHYLPROPANE-1,3-DIOL", "inchikey": "JYTAOLSNJPFUNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H40O8/c1-4-17(7-20,8-21)12-25-14-19(6-3,11-24)15-27-16-26-13-18(5-2,9-22)10-23/h20-24H,4-16H2,1-3H3", "smiles": "OCC(CO)(COCOCC(CO)(COCC(CO)(CO)CC)CC)CC"}, {"compound_id": 3449894, "pref_name": "RAC-(E)-2-(2-((1-(3,4-DICHLOROPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "ZYXKYRQALSSCNA-FSJBWODESA-N", "inchi": "InChI=1S/C19H20Cl2N2O3/c1-12(13-8-9-16(20)17(21)10-13)23-26-11-14-6-4-5-7-15(14)18(25-3)19(24)22-2/h4-10,18H,11H2,1-3H3,(H,22,24)/b23-12+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3437211, "pref_name": "4,6-DIBROMO-2-MERCAPTO BENZIMIDAZOLE", "inchikey": "JZGOLAQUSVAEDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Br2N2S/c8-3-1-4(9)6-5(2-3)10-7(12)11-6/h1-2H,(H2,10,11,12)", "smiles": "Sc1nc2c(Br)cc(Br)cc2[nH]1"}, {"compound_id": 3230431, "pref_name": "5-NITROVANILLIN", "inchikey": "ZEHYRTJBFMZHCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3", "smiles": "COc1cc(C=O)cc(c1O)[N+]([O-])=O"}, {"compound_id": 3218688, "pref_name": "IRGANOX 858", "inchikey": "FURXDDVXYNEWJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H61N5O2S/c1-14-15-16-17-18-19-20-47-35-43-33(40-25-21-27(36(2,3)4)31(45)28(22-25)37(5,6)7)42-34(44-35)41-26-23-29(38(8,9)10)32(46)30(24-26)39(11,12)13/h21-24,45-46H,14-20H2,1-13H3,(H2,40,41,42,43,44)", "smiles": "CCCCCCCCSC1=NC(NC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=NC(NC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=N1"}, {"compound_id": 3208443, "pref_name": "TETRABUTYL ORTHOSILICATE", "inchikey": "UQMOLLPKNHFRAC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H36O4Si/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-16H2,1-4H3", "smiles": "O(CCCC)[Si](OCCCC)(OCCCC)OCCCC"}, {"compound_id": 3204279, "pref_name": "BUTANENITRILE, 2-HYDROXY-4-(METHYLTHIO)-", "inchikey": "VWWOJJANXYSACS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NOS/c1-8-3-2-5(7)4-6/h5,7H,2-3H2,1H3", "smiles": "CSCCC(O)C#N"}, {"compound_id": 3448530, "pref_name": "DIETHYL 2-((4-METHYL-2,5-DIOXO-2,5-DIHYDROFURAN-3-YL)METHYL)MALONATE", "inchikey": "JGGWJWXBHWDCNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O7/c1-4-18-11(15)9(12(16)19-5-2)6-8-7(3)10(14)20-13(8)17/h9H,4-6H2,1-3H3", "smiles": "CCOC(=O)C(CC1=C(C)C(=O)OC1=O)C(=O)OCC"}, {"compound_id": 3250231, "pref_name": "4-METHOXYBENZYL FORMATE", "inchikey": "XPDORSROGAZEGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3", "smiles": "COc1ccc(COC=O)cc1"}, {"compound_id": 3427057, "pref_name": "2-ACETYL-7-METHOXY-3-METHYL-3H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID (3,5-DICHLORO-PYRIDIN-4-YL)-AMIDE ", "inchikey": "NHZMPPRFQHVSEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N4O3/c1-8(24)16-21-14-12(26-3)5-4-9(15(14)23(16)2)17(25)22-13-10(18)6-20-7-11(13)19/h4-7H,1-3H3,(H,20,22,25)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3c1nc(C(=O)C)n3C"}, {"compound_id": 2131282, "pref_name": "EPROSARTAN", "inchikey": "OROAFUQRIXKEMV-LDADJPATSA-N", "inchi": "InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+", "smiles": "CCCCc1ncc(/C=C(\\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1"}, {"compound_id": 3219943, "pref_name": "LOSARTAN CARBOXALDEHYDE", "inchikey": "FQZSMTSTFMNWQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,25,26,27,28)", "smiles": "CCCCc1nc(c(C=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)Cl"}, {"compound_id": 3447278, "pref_name": "N-(4-CHLOROPHENYL)-N-ISOPROPYL-5-METHYL-3-OXO-4-(PROPYLTHIO)ISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "YTCHEZYFIIHDOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClN2O3S/c1-5-10-24-15-12(4)23-20(16(15)21)17(22)19(11(2)3)14-8-6-13(18)7-9-14/h6-9,11H,5,10H2,1-4H3", "smiles": "CCCSC1=C(C)ON(C(=O)N(C(C)C)c2ccc(Cl)cc2)C1=O"}, {"compound_id": 3249792, "pref_name": "ETHANE, ISOTHIOCYANATO-", "inchikey": "HBNYJWAFDZLWRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3", "smiles": "CCN=C=S"}, {"compound_id": 3449838, "pref_name": "(R)-1-(4-HEXYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "IJHKXIQURRCWKO-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H28N2O/c1-3-4-5-7-10-18-13-15-20(16-14-18)23-21(24)22-17(2)19-11-8-6-9-12-19/h6,8-9,11-17H,3-5,7,10H2,1-2H3,(H2,22,23,24)/t17-/m1/s1", "smiles": "CCCCCCc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1"}, {"compound_id": 3438566, "pref_name": "[1-(4-CHLORO-BENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]ACETIC ACID PENTACHLOROPHENYL ESTER", "inchikey": "QDJYYJGOAHNPSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H15Cl6NO4/c1-11-15(10-18(33)36-24-22(30)20(28)19(27)21(29)23(24)31)16-9-14(35-2)7-8-17(16)32(11)25(34)12-3-5-13(26)6-4-12/h3-9H,10H2,1-2H3", "smiles": "COc1ccc2c(c1)c(CC(=O)Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3245165, "pref_name": "N-(4-(DIMETHYLAMINO)PHENYL)STEARAMIDE", "inchikey": "OOJMUMUFHMMPJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H46N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)27-24-20-22-25(23-21-24)28(2)3/h20-23H,4-19H2,1-3H3,(H,27,29)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)N(C)C"}, {"compound_id": 2128521, "pref_name": "TRANILAST", "inchikey": "NZHGWWWHIYHZNX-CSKARUKUSA-N", "inchi": "InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+", "smiles": "COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC"}, {"compound_id": 3242955, "pref_name": "N-HYDROXY-4-METHYLPENTAN-2-IMINE", "inchikey": "ZKALVNREMFLWAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO/c1-5(2)4-6(3)7-8/h5,8H,4H2,1-3H3/b7-6-", "smiles": "CC(C)C/C(=NO)/C"}, {"compound_id": 3439963, "pref_name": "3-BUTYL-2-[2-(3-HYDROXYBENZYLIDENE)HYDRAZINYL]QUINAZOLIN-4(3H)-ONE", "inchikey": "JUTBPDYRPVWWCT-DEDYPNTBSA-N", "inchi": "InChI=1S/C19H20N4O2/c1-2-3-11-23-18(25)16-9-4-5-10-17(16)21-19(23)22-20-13-14-7-6-8-15(24)12-14/h4-10,12-13,24H,2-3,11H2,1H3,(H,21,22)/b20-13+", "smiles": "CCCCN1C(=Nc2ccccc2C1=O)N\\N=C\\c3cccc(O)c3"}, {"compound_id": 3449743, "pref_name": "2-(4-BENZYLPHENOXY)ACETALDEHYDE O-CYCLOPENTYL OXIME", "inchikey": "XAEWOZAUXHGARZ-KGENOOAVSA-N", "inchi": "InChI=1S/C20H23NO2/c1-2-6-17(7-3-1)16-18-10-12-19(13-11-18)22-15-14-21-23-20-8-4-5-9-20/h1-3,6-7,10-14,20H,4-5,8-9,15-16H2/b21-14+", "smiles": "C(Oc1ccc(Cc2ccccc2)cc1)\\C=N\\OC3CCCC3"}, {"compound_id": 3194705, "pref_name": "ETHYL 4-METHYLBENZOATE", "inchikey": "NWPWRAWAUYIELB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1ccc(C)cc1"}, {"compound_id": 2318858, "pref_name": "ALOBRESIB", "inchikey": "CMSUJGUHYXQSOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30)", "smiles": "Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1"}, {"compound_id": 3457394, "pref_name": "(R)-2-(1-HYDROXY-BUT-2-YLAMINO)-6-[3-(2-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "HQRGSBHKKKWODU-QGZVFWFLSA-N", "inchi": "InChI=1S/C22H26N8O/c1-4-7-17(31)27-22-28-20(18-21(29-22)30(13-25-18)14(2)3)26-16-9-5-8-15(12-16)19-23-10-6-11-24-19/h5-6,8-14,17,31H,4,7H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1", "smiles": "CCC[C@@H](O)Nc1nc(Nc2cccc(c2)c3ncccn3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3451354, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N'-(2-OXOINDOLIN-3-YLIDENE)PROPANEHYDRAZIDE", "inchikey": "ASBQDRZFFYFUCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl3N3O3/c1-8(26-14-7-11(19)10(18)6-12(14)20)16(24)23-22-15-9-4-2-3-5-13(9)21-17(15)25/h2-8H,1H3,(H,23,24)(H,21,22,25)", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)N\\N=C/2\\C(=O)Nc3ccccc23"}, {"compound_id": 3428596, "pref_name": "4,4'-(3,3,3-TRIFLUOROPROPANE-1,2-DIYL)DIPHENOL ", "inchikey": "FGHONHDQVXCIHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13F3O2/c16-15(17,18)14(11-3-7-13(20)8-4-11)9-10-1-5-12(19)6-2-10/h1-8,14,19-20H,9H2", "smiles": "Oc1ccc(CC(c2ccc(O)cc2)C(F)(F)F)cc1"}, {"compound_id": 3441350, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHYLTHIO)PYRIDAZIN-3(2H)-ONE", "inchikey": "ISHTWCMVDABWCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N4O2S/c1-17(2,3)23-16(24)14(19)12(8-20-23)26-9-13-21-22-15(25-13)10-4-6-11(18)7-5-10/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2oc(nn2)c3ccc(Cl)cc3"}, {"compound_id": 3219882, "pref_name": "PYRIDINE, 5-AMINO-2-ETHOXY-", "inchikey": "UXIPFCIFZLFXNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O/c1-2-10-7-4-3-6(8)5-9-7/h3-5H,2,8H2,1H3", "smiles": "CCOc1ccc(N)cn1"}, {"compound_id": 3206008, "pref_name": "HEXADECAN-3-OL", "inchikey": "ACDUHTSVVVHMGU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h16-17H,3-15H2,1-2H3", "smiles": "OC(CC)CCCCCCCCCCCCC"}, {"compound_id": 3243426, "pref_name": "FADROZOLE", "inchikey": "CLPFFLWZZBQMAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2", "smiles": "N#Cc1ccc(cc1)C1CCCc2cncn12"}, {"compound_id": 3459377, "pref_name": "4-{6'-(COUMARIN-3''-YL)-IMIDAZO-[2,1-B][1,3,4]THIADIAZOL-2'-YL}-3-PHENYLSYDNONE", "inchikey": "CXIKZSJKTCVRBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11N5O4S/c27-19-14(10-12-6-4-5-9-16(12)29-19)15-11-25-21(22-15)31-18(23-25)17-20(28)30-24-26(17)13-7-2-1-3-8-13/h1-11H", "smiles": "[O-]c1[o+]nn(c2ccccc2)c1c3nn4cc(nc4s3)C5=Cc6ccccc6OC5=O"}, {"compound_id": 3255355, "pref_name": "N-[3-(TETRADECYLOXY)PROPYL]PROPANE-1,3-DIAMINE ACETATE", "inchikey": "QIVCZDWOQMMPPU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H44N2O.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-23-20-15-18-22-17-14-16-21;1-2(3)4/h22H,2-21H2,1H3;1H3,(H,3,4)", "smiles": "CCCCCCCCCCCCCCOCCCNCCCN.CC(=O)O"}, {"compound_id": 3257385, "pref_name": "TRIETHYLTIN ACETATE", "inchikey": "WOUNUBHOYKWRNA-UHFFFAOYSA-M", "inchi": "InChI=1/C2H4O2.3C2H5.Sn/c1-2(3)4;3*1-2;/h1H3,(H,3,4);3*1H2,2H3;/q;;;;+1/p-1/rC6H15Sn.C2H4O2/c1-4-7(5-2)6-3;1-2(3)4/h4-6H2,1-3H3;1H3,(H,3,4)/q+1;/p-1", "smiles": "CC[Sn+](CC)CC.CC(=O)[O-]"}, {"compound_id": 3261896, "pref_name": "N-(4'-FLUORO[1,1'-BIPHENYL]-4-YL)ACETAMIDE", "inchikey": "JORMZLCKCZMVJM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12FNO/c1-10(17)16-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9H,1H3,(H,16,17)", "smiles": "O=C(NC1=CC=C(C=C1)C=2C=CC(F)=CC2)C"}, {"compound_id": 2128448, "pref_name": "THIAMINE MONONITRATE", "inchikey": "UIERGBJEBXXIGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1", "smiles": "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=[N+]([O-])[O-]"}, {"compound_id": 3211022, "pref_name": "ISOMETAMIDIUM CHLORIDE", "inchikey": "QNZJTSGALAVCLH-UHFFFAOYSA-N", "inchi": "InChI=1/C28H25N7.ClH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);1H", "smiles": "[Cl-].NC(=N)c1cc(ccc1)N=NNc3ccc4c2ccc(N)cc2[n+](CC)c(c4c3)c5ccccc5"}, {"compound_id": 3230605, "pref_name": "2-METHOXY-1,4-DIOXANE", "inchikey": "LCQZTTHYFOMGKL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O3/c1-6-5-4-7-2-3-8-5/h5H,2-4H2,1H3", "smiles": "O1CCOC(OC)C1"}, {"compound_id": 3235954, "pref_name": "2,2'-(OCTAHYDRO-4,7-METHANO-1H-INDENEDIYL)BIS[6-TERT-BUTYL-P-CRESOL]", "inchikey": "ONZURRLDIFNDKR-UHFFFAOYSA-N", "inchi": "InChI=1/C32H44O2/c1-18-13-23(30(3,4)5)28(33)25(15-18)32(12-11-22-20-9-10-21(17-20)27(22)32)26-16-19(2)14-24(29(26)34)31(6,7)8/h13-16,20-22,27,33-34H,9-12,17H2,1-8H3", "smiles": "OC=1C(=CC(=CC1C2(C=3C=C(C=C(C3O)C(C)(C)C)C)CCC4C5CCC(C5)C42)C)C(C)(C)C"}, {"compound_id": 3449252, "pref_name": "N-(4-CHLOROBENZYL)-4-METHYL-6-(PERFLUOROETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "XLVJHWMVEUSZCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClF5N4/c1-7-21-10(12(15,16)13(17,18)19)23-11(22-7)20-6-8-2-4-9(14)5-3-8/h2-5H,6H2,1H3,(H,20,21,22,23)", "smiles": "Cc1nc(NCc2ccc(Cl)cc2)nc(n1)C(F)(F)C(F)(F)F"}, {"compound_id": 3241481, "pref_name": "2-ISOPROPYL-5,5-DIMETHYL-1,3-DIOXANE", "inchikey": "AWSZUOKHFRWQFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-7(2)8-10-5-9(3,4)6-11-8/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)C1OCC(C)(C)CO1"}, {"compound_id": 3229564, "pref_name": "POTASSIUM CARBONATE", "inchikey": "BWHMMNNQKKPAPP-UHFFFAOYSA-L", "inchi": "InChI=1/CH2O3.2K/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2", "smiles": "[K+].[K+].[O-]C(=O)[O-]"}, {"compound_id": 3218262, "pref_name": "4,11-TRIPHENODIOXAZINEDISULFONIC ACID, 3,10-DIAMINO-6,13-DICHLORO-", "inchikey": "FEHDDMUMJIFOOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10Cl2N4O8S2/c19-9-11-15(31-13-7(23-11)3-1-5(21)17(13)33(25,26)27)10(20)12-16(9)32-14-8(24-12)4-2-6(22)18(14)34(28,29)30/h1-4H,21-22H2,(H,25,26,27)(H,28,29,30)", "smiles": "Nc1ccc2N=c3c(Cl)c4Oc5c(ccc(N)c5S(O)(=O)=O)N=c4c(Cl)c3Oc2c1S(O)(=O)=O"}, {"compound_id": 3456523, "pref_name": "2-(5-((3,4-DIMETHYLPHENOXY)METHYL)-1,3,4-THIADIAZOL-2-YLAMINO)BENZOIC ACID", "inchikey": "JQQQPMQJVRREEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O3S/c1-11-7-8-13(9-12(11)2)24-10-16-20-21-18(25-16)19-15-6-4-3-5-14(15)17(22)23/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23)", "smiles": "Cc1ccc(OCc2nnc(Nc3ccccc3C(=O)O)s2)cc1C"}, {"compound_id": 3438368, "pref_name": "(E)ETHYL 2-AMINO-4-(4-CHLOROPHENYL)-9-(4-FLUOROSTYRYL)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBOXYLATE", "inchikey": "HFGDOZIMJJFJIQ-LHHJGKSTSA-N", "inchi": "InChI=1S/C29H22ClFN2O3/c1-2-35-29(34)25-24(18-6-10-20(30)11-7-18)23-16-9-19-8-15-22(33-26(19)27(23)36-28(25)32)14-5-17-3-12-21(31)13-4-17/h3-16,24H,2,32H2,1H3/b14-5+", "smiles": "CCOC(=O)C1=C(N)Oc2c(ccc3ccc(\\C=C\\c4ccc(F)cc4)nc23)C1c5ccc(Cl)cc5"}, {"compound_id": 3194471, "pref_name": "ETHYL 2-(2-METHYL-1-OXOPROPYL)CYCLOHEXANEACETATE", "inchikey": "UOHCVAKXGKIYPN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O3/c1-4-17-13(15)9-11-7-5-6-8-12(11)14(16)10(2)3/h10-12H,4-9H2,1-3H3", "smiles": "O=C(OCC)CC1CCCCC1C(=O)C(C)C"}, {"compound_id": 2319058, "pref_name": "GSK-1521498", "inchikey": "WIEDUMBCZQRGSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)", "smiles": "Fc1cc(-c2cccc(-c3nc[nH]n3)c2)cc(F)c1CNC1Cc2ccccc2C1"}, {"compound_id": 3201978, "pref_name": "5-CHLOROBIPHENYL-2-OL", "inchikey": "DSQWWSVOIGUHAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,14H", "smiles": "Oc1c(cc(Cl)cc1)c1ccccc1"}, {"compound_id": 3223108, "pref_name": "N-(M-METHOXYPHENYL)-N-METHYL-P-TOLUENESULPHONAMIDE", "inchikey": "LLRVCLHTBSMJPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO3S/c1-12-7-9-15(10-8-12)20(17,18)16(2)13-5-4-6-14(11-13)19-3/h4-11H,1-3H3", "smiles": "COc1cc(ccc1)N(C)S(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3449323, "pref_name": "2,2-DICHLORO-N-(2-(5-CHLOROTHIOPHEN-3-YL)ETHYL)-1-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "ZRHCUSWMBRECDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12Cl3NOS/c1-10(6-11(10,13)14)9(16)15-3-2-7-4-8(12)17-5-7/h4-5H,2-3,6H2,1H3,(H,15,16)", "smiles": "CC1(CC1(Cl)Cl)C(=O)NCCc2csc(Cl)c2"}, {"compound_id": 3450514, "pref_name": "7-(4-CHLOROPHENYL)-3-((TETRAHYDRO-2H-PYRAN-2-YLOXY)METHYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOLE", "inchikey": "YHHJJXKJZHSDPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClNO4/c19-13-6-4-12(5-7-13)18-17-14(8-10-22-18)15(24-20-17)11-23-16-3-1-2-9-21-16/h4-7,16,18H,1-3,8-11H2", "smiles": "Clc1ccc(cc1)C2OCCc3c(COC4CCCCO4)onc23"}, {"compound_id": 2319842, "pref_name": "VERUCERFONT", "inchikey": "VKHVAUKFLBBZFJ-SFHVURJKSA-N", "inchi": "InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1", "smiles": "CC[C@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1"}, {"compound_id": 3441696, "pref_name": "7,8-DIMETHOXY-4,4-DIMETHYL-3H,4H-FURO[3,2-C]CHROMEN-2-ONE", "inchikey": "OVROFNPZPAQCIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O5/c1-15(2)9-6-13(16)19-14(9)8-5-11(17-3)12(18-4)7-10(8)20-15/h5,7H,6H2,1-4H3", "smiles": "COc1cc2OC(C)(C)C3=C(OC(=O)C3)c2cc1OC"}, {"compound_id": 3224162, "pref_name": "PHENOL, 4-[5-(4-METHYL-1-PIPERAZINYL)[2,5'-BI-1H-BENZIMIDAZOL]-2'-YL]-", "inchikey": "INAAIJLSXJJHOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,26,28H,10-13H2,1H3,(H,27,29)", "smiles": "CN1CCN(CC1)c1cc2c(cc1)nc([nH]2)c1cc2c([nH]c(=C3C=CC(=O)C=C3)[nH]2)cc1"}, {"compound_id": 3454294, "pref_name": "9-CARBOXY-2-HYDROXY-4-OXONONAN-3-AMINIUM CHLORIDE", "inchikey": "YNQHZMVJFZKALK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO4.ClH/c1-7(12)10(11)8(13)5-3-2-4-6-9(14)15;/h7,10,12H,2-6,11H2,1H3,(H,14,15);1H", "smiles": "Cl.CC(O)C(N)C(=O)CCCCCC(=O)O"}, {"compound_id": 3453168, "pref_name": "N-(3,4-DIMETHOXYBENZYLIDENE)-3,4-DIHYDRO-3-(5-(3,4-DIMETHOXYPHENYL)-1,2,4-OXADIAZOL-3-YL)-2H-CHROMEN-2-AMINE", "inchikey": "WGNCJWRQBOLLAQ-MUFRIFMGSA-N", "inchi": "InChI=1S/C28H27N3O6/c1-32-22-11-9-17(13-24(22)34-3)16-29-28-20(14-18-7-5-6-8-21(18)36-28)26-30-27(37-31-26)19-10-12-23(33-2)25(15-19)35-4/h5-13,15-16,20,28H,14H2,1-4H3/b29-16+", "smiles": "COc1ccc(\\C=N\\C2Oc3ccccc3CC2c4noc(n4)c5ccc(OC)c(OC)c5)cc1OC"}, {"compound_id": 3450362, "pref_name": "MILBEMYCIN A4", "inchikey": "VOZIAWLUULBIPN-LRBNAKOISA-N", "inchi": "InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1", "smiles": "CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\C[C@@H](C)\\C=C\\C=C\\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2"}, {"compound_id": 3197932, "pref_name": "METHYLDIHYDROMORPHINE", "inchikey": "QKWBBJJDJIZUKM-XSSYPUMDSA-N", "inchi": "InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3,5,11-12,14,17,20H,4,6-9H2,1-2H3/t11-,12+,14-,17-,18-/m0/s1", "smiles": "CO[C@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3C)c45"}, {"compound_id": 3435528, "pref_name": "TRANS-2,3,5,6-TETRAFLUORO-4-(METHOXYMETHYL)BENZYL 2-((3-(2-CHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)ACETATE", "inchikey": "STWPCPAQNXEMBC-GKUNOOHESA-N", "inchi": "InChI=1S/C18H19ClF4O3/c1-18(2)11(4-5-19)12(18)6-13(24)26-8-10-16(22)14(20)9(7-25-3)15(21)17(10)23/h4-5,11-12H,6-8H2,1-3H3/b5-4+/t11-,12-/m1/s1", "smiles": "COCc1c(F)c(F)c(COC(=O)C[C@@H]2[C@@H](\\C=C\\Cl)C2(C)C)c(F)c1F"}, {"compound_id": 3254361, "pref_name": "9,10-ANTHRACENEDIONE, 1-CHLORO-5-NITRO-", "inchikey": "VOZLLWQPJJSWPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6ClNO4/c15-9-5-1-3-7-11(9)13(17)8-4-2-6-10(16(19)20)12(8)14(7)18/h1-6H", "smiles": "[O-][N+](=O)c1cccc2c1C(=O)c1c(c(Cl)ccc1)C2=O"}, {"compound_id": 3197467, "pref_name": "2-(DIMETHYLAMINO)PROPAN-1-OL", "inchikey": "PBKGYWLWIJLDGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13NO/c1-5(4-7)6(2)3/h5,7H,4H2,1-3H3", "smiles": "OCC(N(C)C)C"}, {"compound_id": 3457564, "pref_name": "4-{[1-(4-FLUOROPHENYL)-3-OXO-3-(2-OXO-2H-CHROMEN-3-YL)PROPYL]AMINO}BENZOIC ACID", "inchikey": "NVMMHHCHIUCWHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18FNO5/c26-18-9-5-15(6-10-18)21(27-19-11-7-16(8-12-19)24(29)30)14-22(28)20-13-17-3-1-2-4-23(17)32-25(20)31/h1-13,21,27H,14H2,(H,29,30)", "smiles": "OC(=O)c1ccc(NC(CC(=O)C2=Cc3ccccc3OC2=O)c4ccc(F)cc4)cc1"}, {"compound_id": 3251336, "pref_name": "DISODIUM HYDROGEN AMINOMETHYL[[4-[(SULPHONATOPHENYL)AMINO]PHENYL][4-[(SULPHONATOPHENYL)IMINO]CYCLOHEXA-2,5-DIEN-1-YLIDENE]METHYL]BENZENESULPHONATE", "inchikey": "WJHQBPPQVMBLSW-UHFFFAOYSA-L", "inchi": "InChI=1/C32H27N3O9S3.2Na.H2/c33-20-26-25(6-5-11-29(26)45(36,37)38)32(21-12-16-23(17-13-21)34-27-7-1-3-9-30(27)46(39,40)41)22-14-18-24(19-15-22)35-28-8-2-4-10-31(28)47(42,43)44;;;/h1-19,34H,20,33H2,(H,36,37,38)(H,39,40,41)(H,42,43,44);;;1H/q;3*+1/p-3", "smiles": "Cc1cc(cc(c1N)S(=O)(=O)[O-])C(=C2C=CC(=Nc3ccc(cc3)S(=O)(=O)[O-])C=C2)c4ccc(cc4)Nc5ccc(cc5)S(=O)(=O)O.[Na+].[Na+]"}, {"compound_id": 3460422, "pref_name": "(S,E)-N-(4-FLUOROBENZYL)-7-METHOXYTETRADEC-4-ENAMIDE", "inchikey": "YOEWQYGUTGZSRG-OEAKIKGJSA-N", "inchi": "InChI=1S/C22H34FNO2/c1-3-4-5-6-8-11-21(26-2)12-9-7-10-13-22(25)24-18-19-14-16-20(23)17-15-19/h7,9,14-17,21H,3-6,8,10-13,18H2,1-2H3,(H,24,25)/b9-7+/t21-/m0/s1", "smiles": "CCCCCCC[C@@H](C\\C=C\\CCC(=O)NCc1ccc(F)cc1)OC"}, {"compound_id": 3227793, "pref_name": "O-ETHOXYPHENYL ISOTHIOCYANATE", "inchikey": "MAHMRCJOZYLGOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NOS/c1-2-11-9-6-4-3-5-8(9)10-7-12/h3-6H,2H2,1H3", "smiles": "CCOc1ccccc1N=C=S"}, {"compound_id": 3458202, "pref_name": "(Z)-2-(5-((6-(BENZYLOXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "KISAPJIKSXNLMG-JAIQZWGSSA-N", "inchi": "InChI=1S/C23H17NO4S2/c25-21(26)13-24-22(27)20(30-23(24)29)11-16-6-7-18-12-19(9-8-17(18)10-16)28-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,25,26)/b20-11-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4ccccc4)ccc3c2)\\C1=O"}, {"compound_id": 3445179, "pref_name": "6-(3-(4-(4-FLUOROPHENYL)PIPERAZIN-1-YL)PROPYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "SXALPOWPVJWXGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O2S2/c20-14-2-4-15(5-3-14)22-10-8-21(9-11-22)6-1-7-23-18(24)16-17(19(23)25)27-13-12-26-16/h2-5H,1,6-13H2", "smiles": "Fc1ccc(cc1)N2CCN(CCCN3C(=O)C4=C(SCCS4)C3=O)CC2"}, {"compound_id": 3251808, "pref_name": "(1A,3\u00df,4\u00df,6A)-4,7,7-TRIMETHYLBICYCLO[4.1.0]HEPTAN-3-OL", "inchikey": "WHXOMZVLSNHION-UYXSQOIJSA-N", "inchi": "InChI=1/C10H18O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3", "smiles": "C[C@H]1C[C@@H]2[C@H](C[C@H]1O)C2(C)C"}, {"compound_id": 3454406, "pref_name": "3-CHLORO-2-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-4,5,6,7-TETRAHYDRO-2H-INDAZOLE", "inchikey": "SKHORAKBOXLMHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl2FN2O/c1-2-7-22-15-9-14(12(19)8-11(15)17)21-16(18)10-5-3-4-6-13(10)20-21/h1,8-9H,3-7H2", "smiles": "Fc1cc(Cl)c(OCC#C)cc1n2nc3CCCCc3c2Cl"}, {"compound_id": 3441837, "pref_name": "METHYL 3-(4-CHLOROOXAZOL-5-YL)-1H-INDOLE-1-CARBOXYLATE", "inchikey": "WLLSWOCKYPAPAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2O3/c1-18-13(17)16-6-9(11-12(14)15-7-19-11)8-4-2-3-5-10(8)16/h2-7H,1H3", "smiles": "COC(=O)n1cc(c2ocnc2Cl)c3ccccc13"}, {"compound_id": 3257919, "pref_name": "2-ETHYLHEXYL 3-[3-TERT-BUTYL-4-HYDROXY-5-(5-CHLORO-2H-BENZOTRIAZOL-2-YL)PHENYL]PROPIONATE", "inchikey": "AWEVLIFGIMIQHY-UHFFFAOYSA-N", "inchi": "InChI=1/C27H36ClN3O3/c1-6-8-9-18(7-2)17-34-25(32)13-10-19-14-21(27(3,4)5)26(33)24(15-19)31-29-22-12-11-20(28)16-23(22)30-31/h11-12,14-16,18,33H,6-10,13,17H2,1-5H3", "smiles": "O=C(OCC(CC)CCCC)CCC=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2"}, {"compound_id": 3429874, "pref_name": "3-(4-(METHYLTHIO)PHENYL)-1-P-TOLYLPROP-2-EN-1-ONE ", "inchikey": "OZJHMGGPZMUIJN-KPKJPENVSA-N", "inchi": "InChI=1S/C17H16OS/c1-13-3-8-15(9-4-13)17(18)12-7-14-5-10-16(19-2)11-6-14/h3-12H,1-2H3/b12-7+", "smiles": "CSc1ccc(\\C=C\\C(=O)c2ccc(C)cc2)cc1"}, {"compound_id": 3261240, "pref_name": "5-AMINO-2,4,6-TRIIODOISOPHTHALOYL DICHLORIDE", "inchikey": "FBJVWRITWDYUAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl2I3NO2/c9-7(15)1-3(11)2(8(10)16)5(13)6(14)4(1)12/h14H2", "smiles": "Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I"}, {"compound_id": 2123837, "pref_name": "EPINASTINE HYDROCHLORIDE", "inchikey": "VKXSGUIOOQPGAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3.ClH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H", "smiles": "Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12"}, {"compound_id": 3262448, "pref_name": "TRANS-CYCLOHEPTANE-1,2-DIOL", "inchikey": "DCYPPXGEIQTVPI-BQBZGAKWSA-N", "inchi": "InChI=1/C7H14O2/c8-6-4-2-1-3-5-7(6)9/h6-9H,1-5H2", "smiles": "OC1CCCCCC1O"}, {"compound_id": 3426747, "pref_name": "WOGONIN", "inchikey": "XLTFNNCXVBYBSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3", "smiles": "COc1c(O)cc(O)c2C(=O)C=C(Oc12)c3ccccc3"}, {"compound_id": 3206537, "pref_name": "A-CYCLOPROPYL-4-METHYLBENZYL ALCOHOL", "inchikey": "MRBYWQHXPYOYEW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O/c1-8-2-4-9(5-3-8)11(12)10-6-7-10/h2-5,10-12H,6-7H2,1H3", "smiles": "OC(C1=CC=C(C=C1)C)C2CC2"}, {"compound_id": 3236708, "pref_name": "SODIUM 2-HYDROXY-3-SULPHONATOPROPYL STEARATE", "inchikey": "WVDWRWXSDUZGLV-UHFFFAOYSA-M", "inchi": "InChI=1/C21H42O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28(24,25)26;/h20,22H,2-19H2,1H3,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=C(OCC(O)CS(=O)(=O)[O-])CCCCCCCCCCCCCCCCC"}, {"compound_id": 2320762, "pref_name": "TETRASUL", "inchikey": "QUWSDLYBOVGOCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H", "smiles": "Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1"}, {"compound_id": 3455779, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-5,6-DIMETHYLPYRIMIDIN-4-OL", "inchikey": "JOQIEWWXVOEUBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4O/c1-6-5-7(2)15(14-6)11-12-9(4)8(3)10(16)13-11/h5H,1-4H3,(H,12,13,16)", "smiles": "Cc1cc(C)n(n1)c2nc(C)c(C)c(O)n2"}, {"compound_id": 3253465, "pref_name": "5-BENZYLSULPHONYL-O-ANISIDINE", "inchikey": "XTTHAADPPZNOBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO3S/c1-18-14-8-7-12(9-13(14)15)19(16,17)10-11-5-3-2-4-6-11/h2-9H,10,15H2,1H3", "smiles": "COc1c(N)cc(cc1)S(=O)(=O)Cc1ccccc1"}, {"compound_id": 3246417, "pref_name": "2,4-DIAMINOTOLUENE", "inchikey": "VOZKAJLKRJDJLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3", "smiles": "Cc1ccc(N)cc1N"}, {"compound_id": 3455878, "pref_name": "(E)-2-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-ETHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "LMRLVYQMCCEGQO-NTUHNPAUSA-N", "inchi": "InChI=1S/C10H14N4O3/c1-4-16-13-7(6-11)9(15)12-8-5-10(2,3)17-14-8/h4-5H2,1-3H3,(H,12,14,15)/b13-7+", "smiles": "CCO\\N=C(/C#N)\\C(=O)NC1=NOC(C)(C)C1"}, {"compound_id": 3451163, "pref_name": "ETHYL 2-AMINO-4-(2,6-DICHLORO(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-METHYLPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "UNGARPVVRWFFFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30Cl2N4O3/c1-5-39-29(38)26-24(20-13-17-12-18(31)8-11-21(17)34-27(20)32)25-22(14-30(3,4)15-23(25)37)36(28(26)33)35-19-9-6-16(2)7-10-19/h6-13,24,35H,5,14-15,33H2,1-4H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C3=C(C1c4cc5cc(Cl)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3211649, "pref_name": "1-[2,5-BIS(2,2,2-TRIFLUOROETHOXY)PHENYL]ETHAN-1-ONE", "inchikey": "CUKRFIGOPWVJGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10F6O3/c1-7(19)9-4-8(20-5-11(13,14)15)2-3-10(9)21-6-12(16,17)18/h2-4H,5-6H2,1H3", "smiles": "O=C(C1=CC(OCC(F)(F)F)=CC=C1OCC(F)(F)F)C"}, {"compound_id": 3248045, "pref_name": "2,2'-(1,4-PHENYLENEDIIMINO)BIS(5-NITROBENZENESULPHONIC) ACID", "inchikey": "UPVRELAIXKJNNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O10S2/c23-21(24)13-5-7-15(17(9-13)33(27,28)29)19-11-1-2-12(4-3-11)20-16-8-6-14(22(25)26)10-18(16)34(30,31)32/h1-10,19-20H,(H,27,28,29)(H,30,31,32)", "smiles": "OS(=O)(=O)c1c(Nc2ccc(Nc3c(cc(cc3)[N+](=O)[O-])S(=O)(=O)O)cc2)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3455882, "pref_name": "(E)-N-(BENZYLOXY)-2-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "RYWFCWACKVRBBL-LDADJPATSA-N", "inchi": "InChI=1S/C15H16N4O3/c1-15(2)8-13(19-22-15)17-14(20)12(9-16)18-21-10-11-6-4-3-5-7-11/h3-7H,8,10H2,1-2H3,(H,17,19,20)/b18-12+", "smiles": "CC1(C)CC(=NO1)NC(=O)\\C(=N\\OCc2ccccc2)\\C#N"}, {"compound_id": 3231446, "pref_name": "6-[(2-CHLORO-4-NITROPHENYL)AZO]-1,2,3,4-TETRAHYDROBENZO[H]QUINOLINE-3,7-DIOL", "inchikey": "HKSAZUBSSVBNCA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H15ClN4O4/c20-14-8-11(24(27)28)4-5-15(14)22-23-16-7-10-6-12(25)9-21-19(10)13-2-1-3-17(26)18(13)16/h1-5,7-8,12,21,25-26H,6,9H2", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC3=C(NCC(O)C3)C=4C=CC=C(O)C24)C(Cl)=C1"}, {"compound_id": 3460506, "pref_name": "2-(3-HYDROXY-4-METHOXYPHENYL)CHROMAN-4-ONE", "inchikey": "DJCDENZLUWIEMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-19-15-7-6-10(8-13(15)18)16-9-12(17)11-4-2-3-5-14(11)20-16/h2-8,16,18H,9H2,1H3", "smiles": "COc1ccc(cc1O)C2CC(=O)c3ccccc3O2"}, {"compound_id": 3453006, "pref_name": "2-[3,5-BIS(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]-5-(2-NITROBENZYLIDENE)-1,3-THIAZOL-4(5H)-ONE", "inchikey": "PAYUDAWWSHRJMH-YDZHTSKRSA-N", "inchi": "InChI=1S/C25H16Cl2N4O3S/c26-18-9-5-15(6-10-18)20-14-22(16-7-11-19(27)12-8-16)30(29-20)25-28-24(32)23(35-25)13-17-3-1-2-4-21(17)31(33)34/h1-13,22H,14H2/b23-13+", "smiles": "[O-][N+](=O)c1ccccc1\\C=C/2\\SC(=NC2=O)N3N=C(CC3c4ccc(Cl)cc4)c5ccc(Cl)cc5"}, {"compound_id": 3447773, "pref_name": "(41R,5AR,6AR,7S,10AS)-7,10A-DIMETHYL-2-OXO-2,4,5A,6,6A,7,8,9,10,10A-DECAHYDROBENZO[F]OXIRENO[2,3-I]ISOCHROMENE-7-CARBOXYLIC ACID", "inchikey": "WTKBBGKFHROQGZ-VEVAPSHJSA-N", "inchi": "InChI=1S/C16H20O5/c1-14-4-3-5-15(2,13(18)19)9(14)6-11-16(21-11)8-20-12(17)7-10(14)16/h7,9,11H,3-6,8H2,1-2H3,(H,18,19)/t9-,11-,14+,15+,16+/m1/s1", "smiles": "C[C@@]1(CCC[C@@]2(C)[C@H]1C[C@H]3O[C@]34COC(=O)C=C24)C(=O)O"}, {"compound_id": 3212879, "pref_name": "1-METHYLCYCLOHEX-4-ENE-1,2-DICARBOXYLIC ACID", "inchikey": "IIOYAXLMGNWCQN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)", "smiles": "O=C(O)C1CC=CCC1(C(=O)O)C"}, {"compound_id": 3434313, "pref_name": "(E/Z)-13-(2-(2-CHLOROPHENOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "ALADVJVVVFESTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32ClNO5/c24-20-14-9-10-15-21(20)29-18-23(27)30-25-19-12-7-5-3-1-2-4-6-8-16-22(26)28-17-11-13-19/h9-10,14-15H,1-8,11-13,16-18H2", "smiles": "Clc1ccccc1OCC(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3231474, "pref_name": "(E)-OCT-2-ENYL BUTYRATE", "inchikey": "GPINUUWEKPNDBB-CMDGGOBGSA-N", "inchi": "InChI=1/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3", "smiles": "O=C(OCC=CCCCCC)CCC"}, {"compound_id": 3444519, "pref_name": "2-(3-(5-METHYL-3-PHENYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)ACETIC ACID", "inchikey": "VHVIKRBEPYKXLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O3/c1-11-9-13(12-5-3-2-4-6-12)17-20(11)14-7-8-15(21)19(18-14)10-16(22)23/h2-9H,10H2,1H3,(H,22,23)", "smiles": "Cc1cc(nn1C2=NN(CC(=O)O)C(=O)C=C2)c3ccccc3"}, {"compound_id": 3223164, "pref_name": "3-CHLORONORBORNAN-2-ONE", "inchikey": "PQRKEKMZLKKQOP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9ClO/c8-6-4-1-2-5(3-4)7(6)9/h4-6H,1-3H2", "smiles": "O=C1C(Cl)C2CCC1C2"}, {"compound_id": 3455159, "pref_name": "(6-SEC-BUTYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-ISOPROPYL-AMINE", "inchikey": "LVDODBJKVPCHAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22NO2PS/c1-5-11(4)12-6-7-14-13(8-12)9-16-18(19,17-14)15-10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,15,19)", "smiles": "CCC(C)c1ccc2OP(=S)(NC(C)C)OCc2c1"}, {"compound_id": 3444065, "pref_name": "2-CHLORO-3-(3,4-DICHLOROPHENYLAMINO)METHYLQUINOLINE", "inchikey": "NAWAKDXDZVNXDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl3N2/c17-13-6-5-12(8-14(13)18)20-9-11-7-10-3-1-2-4-15(10)21-16(11)19/h1-8,20H,9H2", "smiles": "Clc1ccc(NCc2cc3ccccc3nc2Cl)cc1Cl"}, {"compound_id": 3204023, "pref_name": "2-[2-(2-HYDROXYPHENYL)-2-OXOETHOXY]BENZOIC ACID", "inchikey": "AHRSDJSWAISEMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O5/c16-12-7-3-1-5-10(12)13(17)9-20-14-8-4-2-6-11(14)15(18)19/h1-8,16H,9H2,(H,18,19)", "smiles": "OC(=O)C1=CC=CC=C1OCC(=O)C1=CC=CC=C1O"}, {"compound_id": 3224768, "pref_name": "29H,31H-PHTHALOCYANINE", "inchikey": "IEQIEDJGQAUEQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)", "smiles": "[Co++].[n-]1c2=NC3=NC(=Nc4c5ccccc5c([n-]4)N=C4N=C(N=c1c1ccccc21)c1ccccc41)c1ccccc31"}, {"compound_id": 3236795, "pref_name": "2-BENZYL-3-PHENYLPYRIDINE", "inchikey": "VAXDNHLGUWFZSI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15N/c1-3-8-15(9-4-1)14-18-17(12-7-13-19-18)16-10-5-2-6-11-16/h1-13H,14H2", "smiles": "N=1C=CC=C(C=2C=CC=CC2)C1CC=3C=CC=CC3"}, {"compound_id": 3194873, "pref_name": "4,6,6-TRIMETHYLBICYCLO[3.1.1.]HEPT-3-EN-2-YL ACETATE", "inchikey": "OZBFUQLOVFXDNK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3", "smiles": "O=C(OC1C=C(C)C2CC1C2(C)C)C"}, {"compound_id": 3453220, "pref_name": "5-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)-4-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL", "inchikey": "GTXBMBOCRGVIAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N6OS2/c1-30-19-14-12-18(13-15-19)29-21(31)25-27-23(29)32-22-26-24-20(16-8-4-2-5-9-16)28(22)17-10-6-3-7-11-17/h2-15H,1H3,(H,25,31)", "smiles": "COc1ccc(cc1)n2c(S)nnc2Sc3nnc(c4ccccc4)n3c5ccccc5"}, {"compound_id": 3428574, "pref_name": "ISOXAZOLECARBOXYLIC ACID", "inchikey": "UBNWPQXLFRMMEI-GQCTYLIASA-N", "inchi": "InChI=1S/C21H17NO7/c1-27-21(26)19-16(23)8-3-9-17(19)28-10-4-6-13-5-2-7-14(11-13)18-12-15(20(24)25)22-29-18/h2-9,11-12,23H,10H2,1H3,(H,24,25)/b6-4+", "smiles": "COC(=O)c1c(O)cccc1OC\\C=C\\c2cccc(c2)c3onc(c3)C(=O)O"}, {"compound_id": 3259684, "pref_name": "MAGNESIUM HYDROGEN PHOSPHATE TRIHYDRATE", "inchikey": "OKIWLDVQGKRUNR-UHFFFAOYSA-L", "inchi": "InChI=1S/Mg.H3O4P.3H2O/c;1-5(2,3)4;;;/h;(H3,1,2,3,4);3*1H2/q+2;;;;/p-2", "smiles": "O.O.O.[Mg++].OP([O-])([O-])=O"}, {"compound_id": 3248988, "pref_name": "5-METHYL-2-THIOURACIL", "inchikey": "CPIDOTOQIGMWNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2-3H,1H3,(H,7,8,9)", "smiles": "CC1=CNC(=S)NC1=O"}, {"compound_id": 3240461, "pref_name": "METHYL 3,3-DIMETHOXY-2-METHYLPROPIONATE", "inchikey": "CBFKVFFWFXUWDK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O4/c1-5(6(8)9-2)7(10-3)11-4/h5,7H,1-4H3", "smiles": "O=C(OC)C(C)C(OC)OC"}, {"compound_id": 3228077, "pref_name": "ALDIMORPH", "inchikey": "SBUKOHLFHYSZNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-17(2)20-18(3)16-19/h17-18H,4-16H2,1-3H3", "smiles": "C(N1CC(OC(C1)C)C)CCCCCCCCCCC"}, {"compound_id": 2127089, "pref_name": "JNJ-54175446", "inchikey": "CWFVVQFVGMFTBD-SECBINFHSA-N", "inchi": "InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1", "smiles": "C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl"}, {"compound_id": 3439603, "pref_name": "7-METHYL-2-PHENYL-4-(TRIFLUOROMETHYL)-6,7,8,9-TETRAHYDROBENZO[B][1,8]-NAPHTHYRIDIN-5-AMINE", "inchikey": "QTICPRZEJAZQKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3/c1-11-7-8-15-13(9-11)18(24)17-14(20(21,22)23)10-16(26-19(17)25-15)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H2,24,25,26)", "smiles": "CC1CCc2nc3nc(cc(c3c(N)c2C1)C(F)(F)F)c4ccccc4"}, {"compound_id": 3245943, "pref_name": "(R)-5-BROMO-3-(1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY)PYRIDIN-2-AMINE", "inchikey": "URFUZAZEKBBCEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10BrCl2FN2O/c1-6(11-8(15)2-3-9(17)12(11)16)20-10-4-7(14)5-19-13(10)18/h2-6H,1H3,(H2,18,19)", "smiles": "CC(Oc1cc(Br)cnc1N)c1c(Cl)ccc(F)c1Cl"}, {"compound_id": 3249343, "pref_name": "4-[(2,4-DIHYDROXYPHENYL)AZO]BENZENESULPHONIC ACID", "inchikey": "MHKGJUOEEHNBLE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10N2O5S/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19/h1-7,15-16H,(H,17,18,19)", "smiles": "Oc2cc(O)ccc2N=Nc1ccc(cc1)S(O)(=O)=O"}, {"compound_id": 3451107, "pref_name": "2-(3,4,5-TRIMETHOXYPHENETHYL)-4H-CHROMEN-4-ONE", "inchikey": "JFAQSEVMJJOWNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O5/c1-22-18-10-13(11-19(23-2)20(18)24-3)8-9-14-12-16(21)15-6-4-5-7-17(15)25-14/h4-7,10-12H,8-9H2,1-3H3", "smiles": "COc1cc(CCC2=CC(=O)c3ccccc3O2)cc(OC)c1OC"}, {"compound_id": 3193127, "pref_name": "3(2H)-FURANONE, 5-ETHYL-4-HYDROXY-2-METHYL-", "inchikey": "QJYOEDXNPLUUAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h4,9H,3H2,1-2H3", "smiles": "CCC1=C(O)C(=O)C(C)O1"}, {"compound_id": 3199388, "pref_name": "NEPETALACTONE", "inchikey": "ZDKZHVNKFOXMND-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3", "smiles": "CC1CCC2C1C(=O)OC=C2C"}, {"compound_id": 3244947, "pref_name": "TRIBUTYL BORATE", "inchikey": "LGQXXHMEBUOXRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27BO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3", "smiles": "CCCCOB(OCCCC)OCCCC"}, {"compound_id": 3223237, "pref_name": "1,4-DIOXOCANE-5,8-DIONE", "inchikey": "LOWXIIGCOBSYKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O4/c7-5-1-2-6(8)10-4-3-9-5/h1-4H2", "smiles": "O=C1CCC(=O)OCCO1"}, {"compound_id": 3229767, "pref_name": "BENZOIC ACID, 2,4-DIHYDROXY-3-METHYL-", "inchikey": "KZCSDJKWEYGAIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3,9-10H,1H3,(H,11,12)", "smiles": "Cc1c(O)ccc(C(O)=O)c1O"}, {"compound_id": 3450200, "pref_name": "SEC-BUTYL 2-(1,3-DIOXOISOINDOLIN-2-YLOXY)PROPANOATE", "inchikey": "SYFDHFHXRNAVCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO5/c1-4-9(2)20-15(19)10(3)21-16-13(17)11-7-5-6-8-12(11)14(16)18/h5-10H,4H2,1-3H3", "smiles": "CCC(C)OC(=O)C(C)ON1C(=O)c2ccccc2C1=O"}, {"compound_id": 3237541, "pref_name": "1,1'-METHYLENEBIS(2,4-DICHLOROBENZENE)", "inchikey": "WVWJQTPTXDYDCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl4/c14-10-3-1-8(12(16)6-10)5-9-2-4-11(15)7-13(9)17/h1-4,6-7H,5H2", "smiles": "Clc1cc(Cl)c(Cc2c(Cl)cc(Cl)cc2)cc1"}, {"compound_id": 3238988, "pref_name": "GEVOTROLINE", "inchikey": "RZXHTPCHKSYGIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20FN3/c20-15-5-6-18-16(11-15)17-13-23(10-7-19(17)22-18)9-2-4-14-3-1-8-21-12-14/h1,3,5-6,8,11-12,22H,2,4,7,9-10,13H2", "smiles": "[H+].[Cl-].Fc1ccc2[nH]c3CCN(CCCc4cccnc4)Cc3c2c1"}, {"compound_id": 3238951, "pref_name": "13-METHYL-3,6,9,12-TETRAOXATETRADECAN-1-OL", "inchikey": "JECPJHZWLKEQFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O5/c1-11(2)16-10-9-15-8-7-14-6-5-13-4-3-12/h11-12H,3-10H2,1-2H3", "smiles": "CC(C)OCCOCCOCCOCCO"}, {"compound_id": 3432840, "pref_name": "(4-BENZYLPIPERIDIN-1-YL)(3-(3-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)METHANETHIONE", "inchikey": "YOCSEEFMIJFLPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3S/c23-20-8-4-7-19(16-20)21-11-14-26(24-21)22(27)25-12-9-18(10-13-25)15-17-5-2-1-3-6-17/h1-8,16,18H,9-15H2", "smiles": "Clc1cccc(c1)C2=NN(CC2)C(=S)N3CCC(Cc4ccccc4)CC3"}, {"compound_id": 3246561, "pref_name": "CAFTARIC ACID", "inchikey": "SWGKAHCIOQPKFW-JTNORFRNSA-N", "inchi": "InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1", "smiles": "O[C@H]([C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1)C(=O)O)C(=O)O"}, {"compound_id": 3211262, "pref_name": "TETRAHYDROFURFURYLAMINE", "inchikey": "YNOGYQAEJGADFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11NO/c6-4-5-2-1-3-7-5/h5H,1-4,6H2", "smiles": "O1CCCC1CN"}, {"compound_id": 3259711, "pref_name": "5-CHLORO-2-NITRODIPHENYLAMINE", "inchikey": "FPKHZBVGKMTUHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClN2O2/c13-9-6-7-12(15(16)17)11(8-9)14-10-4-2-1-3-5-10/h1-8,14H", "smiles": "[O-][N+](=O)c1ccc(Cl)cc1Nc1ccccc1"}, {"compound_id": 2125114, "pref_name": "QUININE SULFATE", "inchikey": "ZHNFLHYOFXQIOW-LPYZJUEESA-N", "inchi": "InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O"}, {"compound_id": 3212182, "pref_name": "N-SUCCINIMIDYL 3-(2-PYRIDYLDITHIO)PROPIONATE", "inchikey": "JWDFQMWEFLOOED-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O4S2/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-20-9-3-1-2-7-13-9/h1-3,7H,4-6,8H2", "smiles": "O=C(CCSSc1ncccc1)ON1C(=O)CCC1=O"}, {"compound_id": 3196233, "pref_name": "LAUROYL-COA", "inchikey": "YMCXGHLSVALICC-GMHMEAMDSA-N", "inchi": "InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1", "smiles": "CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O"}, {"compound_id": 3209070, "pref_name": "3-ISOCYANOPROPYL TOLUENE-P-SULPHONATE", "inchikey": "MXVUQONAJMUUHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3S/c1-10-4-6-11(7-5-10)16(13,14)15-9-3-8-12-2/h4-7,12H,3,8-9H2,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)OCCC[N+]#[C-]"}, {"compound_id": 2124497, "pref_name": "LIOTHYRONINE SODIUM", "inchikey": "SBXXSUDPJJJJLC-YDALLXLXSA-M", "inchi": "InChI=1S/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1/t12-;/m0./s1", "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+]"}, {"compound_id": 3450744, "pref_name": "2,4,8,10-TETRAFLUORO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "CIPNHSPITVXCSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F4N2/c16-10-1-8-5-20-7-21(14(8)12(18)3-10)6-9-2-11(17)4-13(19)15(9)20/h1-4H,5-7H2", "smiles": "Fc1cc(F)c2N3CN(Cc2c1)c4c(F)cc(F)cc4C3"}, {"compound_id": 3230613, "pref_name": "1-(2-CYCLOPENTENYL)ACETONE", "inchikey": "LHAJIBPLECWWQP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O/c1-7(9)6-8-4-2-3-5-8/h2,4,8H,3,5-6H2,1H3", "smiles": "O=C(C)CC1C=CCC1"}, {"compound_id": 2319936, "pref_name": "THONZONIUM", "inchikey": "IOYZYMQFUSNATM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1"}, {"compound_id": 3444009, "pref_name": "DIETHYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "TXBFIMGGMYBORG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O4/c1-6-11-21-15(16(19)22-11)14-12(17(23)25-7-2)9(4)20-10(5)13(14)18(24)26-8-3/h14,20H,6-8H2,1-5H3,(H,21,22)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2[nH]c(CC)nc2Cl)C(=O)OCC)C"}, {"compound_id": 3241630, "pref_name": "TETRAHYDRO-4-METHYLENE-2-(2-METHYLPROPYL)-2H-PYRAN", "inchikey": "MMDIPEMQOQIJRH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h8,10H,3-7H2,1-2H3", "smiles": "O1CCC(=C)CC1CC(C)C"}, {"compound_id": 3260609, "pref_name": "3-(FURAN-2-YLMETHYL)-8-(HYDROXYMETHYL)-1,7-DIMETHYLPURINE-2,6-DIONE", "inchikey": "XEQINVKPXLRNDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O4/c1-15-9(7-18)14-11-10(15)12(19)16(2)13(20)17(11)6-8-4-3-5-21-8/h3-5,18H,6-7H2,1-2H3", "smiles": "Cn1c(CO)nc2c1c(=O)n(C)c(=O)n2Cc1ccco1"}, {"compound_id": 3458811, "pref_name": "(E)-N'-(5-CHLORO-2-HYDROXYBENZYLIDENE)-2-HYDROXY-4-METHYLBENZOHYDRAZIDE", "inchikey": "RBYBFMYIRADPOP-CAOOACKPSA-N", "inchi": "InChI=1S/C15H13ClN2O3/c1-9-2-4-12(14(20)6-9)15(21)18-17-8-10-7-11(16)3-5-13(10)19/h2-8,19-20H,1H3,(H,18,21)/b17-8+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2cc(Cl)ccc2O)c(O)c1"}, {"compound_id": 3458742, "pref_name": "2-{[(1H-BENZIMIDAZOL-2-YL)SULFINYL]METHYL}-5-(4-CHLOROPHENYL)-4-(2,2,2-TRIFLUOROETHOXY)-THIENO[2,3-D]PYRIMIDINE", "inchikey": "UITOPKMIRXRBLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14ClF3N4O2S2/c23-13-7-5-12(6-8-13)14-9-33-20-18(14)19(32-11-22(24,25)26)29-17(30-20)10-34(31)21-27-15-3-1-2-4-16(15)28-21/h1-9H,10-11H2,(H,27,28)", "smiles": "[O-][S+](Cc1nc(OCC(F)(F)F)c2c(csc2n1)c3ccc(Cl)cc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3446891, "pref_name": "3-(4-CHLORO-2-FLUOROPHENYLIMINO)TETRAHYDRO-[1,3,4]THIADIAZOLO[3,4-A]PYRIDAZINE-1(3H)-THIONE", "inchikey": "PTRBARPXPPXLQC-PTNGSMBKSA-N", "inchi": "InChI=1S/C12H11ClFN3S2/c13-8-3-4-10(9(14)7-8)15-11-16-5-1-2-6-17(16)12(18)19-11/h3-4,7H,1-2,5-6H2/b15-11-", "smiles": "Fc1cc(Cl)ccc1\\N=C\\2/SC(=S)N3CCCCN23"}, {"compound_id": 3459662, "pref_name": "6-(4-(DIMETHYLAMINO)PHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "NAEMLOASGZHNBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O2S/c1-21(2)14-7-3-12(4-8-14)16-11-17(20-18(25)19-16)13-5-9-15(10-6-13)22(23)24/h3-10,16H,11H2,1-2H3,(H,19,25)", "smiles": "CN(C)c1ccc(cc1)C2CC(=NC(=S)N2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3221063, "pref_name": "2-CHLOROACETOACETAMIDE", "inchikey": "AOOLFYMBFIGYDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6ClNO2/c1-2(7)3(5)4(6)8/h3H,1H3,(H2,6,8)", "smiles": "CC(=O)C(Cl)C(N)=O"}, {"compound_id": 3199626, "pref_name": "DIPROTEVERINE", "inchikey": "APMMVXSVJLZZRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3", "smiles": "[H+].[Cl-].CCOc1ccc(CC2=NCCc3cc(OC(C)C)c(OC(C)C)cc23)cc1OCC"}, {"compound_id": 3436706, "pref_name": "(2-P-TOLYLETHYLIDENE)HYDRAZINE", "inchikey": "OQNICHJRWSLLON-YRNVUSSQSA-N", "inchi": "InChI=1S/C9H12N2/c1-8-2-4-9(5-3-8)6-7-11-10/h2-5,7H,6,10H2,1H3/b11-7+", "smiles": "Cc1ccc(C\\C=N\\N)cc1"}, {"compound_id": 3202820, "pref_name": "2,4-D, DIMETHYLOLEYLAMINE DIMETHYLLINOLEYLAMINE MIXED SALTS", "inchikey": "QDIDCBNJXMANFY-MURFETPASA-N", "inchi": "InChI=1S/C20H39N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h8-9,11-12H,4-7,10,13-20H2,1-3H3/b9-8-,12-11-", "smiles": "CCCCCCCCC=C/CCCCCCCCN(C)C.CCCCC/C=CCC=C/CCCCCCCCN(C)C.OC(=O)COc1ccc(Cl)cc1Cl.OC(=O)COc2ccc(Cl)cc2Cl"}, {"compound_id": 3447171, "pref_name": "4-METHYL-N-(3-PHENYLPROPYL)-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "KVLRUWLMMMADLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15F3N4/c1-10-19-12(14(15,16)17)21-13(20-10)18-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,18,19,20,21)", "smiles": "Cc1nc(NCCCc2ccccc2)nc(n1)C(F)(F)F"}, {"compound_id": 3236306, "pref_name": "1-METHYL-1-(4-METHYLCYCLOHEX-3-ENYL)ETHYL VALERATE", "inchikey": "GIHNOWFSKYCHNL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-5-6-7-14(16)17-15(3,4)13-10-8-12(2)9-11-13/h8,13H,5-7,9-11H2,1-4H3", "smiles": "O=C(OC(C)(C)C1CC=C(C)CC1)CCCC"}, {"compound_id": 3218512, "pref_name": "17-HYDROXYPROGESTERONE HEPTANOATE", "inchikey": "NKJYZYWCGKSMSV-BDPSOKNUSA-N", "inchi": "InChI=1S/C28H42O4/c1-5-6-7-8-9-25(31)32-28(19(2)29)17-14-24-22-11-10-20-18-21(30)12-15-26(20,3)23(22)13-16-27(24,28)4/h18,22-24H,5-17H2,1-4H3/t22-,23+,24+,26+,27+,28?/m1/s1", "smiles": "CCCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C"}, {"compound_id": 3193633, "pref_name": "2,3,4,4',5,6-HEXACHLOROBIPHENYL", "inchikey": "BTOCFTAWZMMTNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-6-3-1-5(2-4-6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H", "smiles": "ClC1=CC=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl"}, {"compound_id": 3459014, "pref_name": "1-((2-HYDROXYNAPHTHALEN-1-YL)(1H-INDOL-3-YL))METHYL)UREA", "inchikey": "UPEUMLVXHCJAEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O2/c21-20(25)23-19(15-11-22-16-8-4-3-7-14(15)16)18-13-6-2-1-5-12(13)9-10-17(18)24/h1-11,19,22,24H,(H3,21,23,25)", "smiles": "NC(=O)NC(c1c[nH]c2ccccc12)c3c(O)ccc4ccccc34"}, {"compound_id": 3231442, "pref_name": "2-(MORPHOLIN-4-YL)-1,3-THIAZOL-4(5H)-ONE", "inchikey": "HKPOETYJKCUXBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2S/c10-6-5-12-7(8-6)9-1-3-11-4-2-9/h1-5H2", "smiles": "C1COCCN1C2=NC(=O)CS2"}, {"compound_id": 3200878, "pref_name": "ISONICOTINALDEHYDE THIOSEMICARBAZONE", "inchikey": "QTSJJDIDTYFLFC-BJMVGYQFSA-N", "inchi": "InChI=1/C7H8N4S/c8-7(12)11-10-5-6-1-3-9-4-2-6/h1-5H,(H3,8,11,12)", "smiles": "S=C(N)NN=CC=1C=CN=CC1"}, {"compound_id": 3208939, "pref_name": "2-METHYLPENTADECYL ACRYLATE", "inchikey": "NSNZZYWLRQPINS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-18(3)17-21-19(20)5-2/h5,18H,2,4,6-17H2,1,3H3", "smiles": "O=C(OCC(C)CCCCCCCCCCCCC)C=C"}, {"compound_id": 3238844, "pref_name": "TRIS(1-PHENYLETHYL)PHENOL", "inchikey": "SFJOBYZKUSLNIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30O/c1-21(24-13-7-4-8-14-24)27-19-20-28(31)30(23(3)26-17-11-6-12-18-26)29(27)22(2)25-15-9-5-10-16-25/h4-23,31H,1-3H3", "smiles": "CC(c1ccccc1)c1ccc(O)c(C(C)c2ccccc2)c1C(C)c1ccccc1"}, {"compound_id": 3239780, "pref_name": "METHYL 2,2,3,3,4,4-HEXAFLUORO-4-[1,2,2-TRIFLUORO-2-[(TRIFLUOROVINYL)OXY]-1-(TRIFLUOROMETHYL)ETHOXY]BUTYRATE", "inchikey": "GHVOMBWCWWGKJR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H3F15O4/c1-27-4(26)5(14,15)6(16,17)9(22,23)29-7(18,8(19,20)21)10(24,25)28-3(13)2(11)12/h1H3", "smiles": "O=C(OC)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F"}, {"compound_id": 3218001, "pref_name": "5-[[1-(3,4-DICHLOROPHENYL)-1H-PYRAZOL-3-YL]AZO]-1,2-DIHYDRO-6-HYDROXY-1,4-DIMETHYL-2-OXONICOTINONITRILE", "inchikey": "XDYYKUOBCJVOBV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12Cl2N6O2/c1-9-11(8-20)16(26)24(2)17(27)15(9)22-21-14-5-6-25(23-14)10-3-4-12(18)13(19)7-10/h3-7,27H,1-2H3", "smiles": "N#CC=1C(=O)N(C(O)=C(N=NC2=NN(C=C2)C3=CC=C(Cl)C(Cl)=C3)C1C)C"}, {"compound_id": 3194462, "pref_name": "7-BENZOTHIAZOLESULFONIC ACID, 6-METHYL-2-(2-METHYL-6-QUINOLINYL)-", "inchikey": "WXSWCUFLXDRACR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O3S2/c1-10-3-7-15-16(17(10)25(21,22)23)24-18(20-15)13-6-8-14-12(9-13)5-4-11(2)19-14/h3-9H,1-2H3,(H,21,22,23)", "smiles": "Cc1nc2c(cc1)cc(cc2)c1nc2c(s1)c(c(C)cc2)S(=O)(=O)O"}, {"compound_id": 3250400, "pref_name": "3,5,14-TRIHYDROXYCARD-20(22)-ENOLIDE (PERIPLOGENIN)", "inchikey": "QJPCKAJTLHDNCS-FBAXFMHRSA-N", "inchi": "InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1", "smiles": "C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O"}, {"compound_id": 3427825, "pref_name": "ALDICARB", "inchikey": "QGLZXHRNAYXIBU-WEVVVXLNSA-N", "inchi": "InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+", "smiles": "CNC(=O)O\\N=C\\C(C)(C)SC"}, {"compound_id": 3450572, "pref_name": "3-(1-(DIETHYLAMINO)-4-METHYL-1-OXOPENTAN-2-YLSULFONYL)-N,N-DIETHYL-1H-1,2,4-TRIAZOLE-1-CARBOXAMIDE", "inchikey": "KEYTZJBLOZGXPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H31N5O4S/c1-7-20(8-2)15(23)14(11-13(5)6)27(25,26)16-18-12-22(19-16)17(24)21(9-3)10-4/h12-14H,7-11H2,1-6H3", "smiles": "CCN(CC)C(=O)C(CC(C)C)S(=O)(=O)c1ncn(n1)C(=O)N(CC)CC"}, {"compound_id": 2125980, "pref_name": "BICTEGRAVIR", "inchikey": "SOLUWJRYJLAZCX-LYOVBCGYSA-N", "inchi": "InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1", "smiles": "O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2"}, {"compound_id": 3228845, "pref_name": "C15 ALCOHOL, 2 EO, 2 PO", "inchikey": "FOEOLUVIMYVBQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-28-22-24(2)30-23-25(3)29-21-20-27-19-17-26/h24-26H,4-23H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCOCC(C)OCC(C)OCCOCCO"}, {"compound_id": 3248925, "pref_name": "FERROUS OXIDE", "inchikey": "VBMVTYDPPZVILR-UHFFFAOYSA-N", "inchi": "InChI=1S/Fe.O/q+2;-2", "smiles": "[O--].[Fe++]"}, {"compound_id": 3459004, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-((R)-3-HYDROXY-2-MERCAPTOPROPANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "IPKPCECYBQKZCG-GFOWMXPYSA-N", "inchi": "InChI=1S/C24H28N2O5S/c27-15-20(32)21(28)26-24(12-4-5-13-24)23(31)25-19(22(29)30)14-16-8-10-18(11-9-16)17-6-2-1-3-7-17/h1-3,6-11,19-20,27,32H,4-5,12-15H2,(H,25,31)(H,26,28)(H,29,30)/t19?,20-/m1/s1", "smiles": "OC[C@@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 3207816, "pref_name": "3-CHLORO-4-(DIBROMOMETHYL)-5-HYDROXY-2(5H)-FURANONE", "inchikey": "QQUDLQFPDURWTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Br2ClO3/c6-3(7)1-2(8)5(10)11-4(1)9/h3-4,9H", "smiles": "OC1OC(=O)C(=C1C(Br)Br)Cl"}, {"compound_id": 3444429, "pref_name": "(S)-ETHYL 2-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ACETAMIDO)PROPANOATE", "inchikey": "QDSJQJDAUWOOFS-ZETCQYMHSA-N", "inchi": "InChI=1S/C11H16N4O5/c1-4-20-11(17)7(2)13-9(16)6-14-8(3)12-5-10(14)15(18)19/h5,7H,4,6H2,1-3H3,(H,13,16)/t7-/m0/s1", "smiles": "CCOC(=O)[C@H](C)NC(=O)Cn1c(C)ncc1[N+](=O)[O-]"}, {"compound_id": 3437578, "pref_name": "5-((3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLAMINO)(7-(4-NEOPENTYLPHENYL)HEPTYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "DDCFYDJJZNAAAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H58N2O5/c1-36(2,3)25-27-20-18-26(19-21-27)17-15-13-12-14-16-22-40-33(31-34(43)45-39(10,11)46-35(31)44)41-28-23-29(37(4,5)6)32(42)30(24-28)38(7,8)9/h18-21,23-24,40-42H,12-17,22,25H2,1-11H3", "smiles": "CC(C)(C)Cc1ccc(CCCCCCCNC(=C2C(=O)OC(C)(C)OC2=O)Nc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)cc1"}, {"compound_id": 3440498, "pref_name": "HARZIANOLIDE", "inchikey": "KELRJXQJITUJOU-VNKDHWASSA-N", "inchi": "InChI=1S/C13H18O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h3-6,10,14H,7-9H2,1-2H3/b4-3+,6-5+", "smiles": "C\\C=C\\C=C\\CC1=C(CC(C)O)C(=O)OC1"}, {"compound_id": 3441712, "pref_name": "(1R,3S,5AS,7S,9R,9AS,9BR)-1,3-DIMETHOXY-7,9A-DIMETHYL-6-METHYLENE-1,3,5,5A,6,7,8,9,9A,9B-DECAHYDRONAPHTHO[2,1-C]FURAN-9-YL CINNAMATE", "inchikey": "ZMBQTUOUZGMUDO-JEQLIRSJSA-N", "inchi": "InChI=1S/C26H32O5/c1-16-15-21(30-22(27)14-11-18-9-7-6-8-10-18)26(3)20(17(16)2)13-12-19-23(26)25(29-5)31-24(19)28-4/h6-12,14,16,20-21,23-25H,2,13,15H2,1,3-5H3/b14-11+/t16-,20-,21+,23+,24-,25+,26+/m0/s1", "smiles": "CO[C@@H]1O[C@H](OC)C2=CC[C@H]3C(=C)[C@@H](C)C[C@@H](OC(=O)\\C=C\\c4ccccc4)[C@]3(C)[C@@H]12"}, {"compound_id": 3243933, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 9 EO", "inchikey": "VPIFVGXPZMDURP-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H76O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-42-19-21-44-23-25-46-27-29-48-31-33-50-34-32-49-30-28-47-26-24-45-22-20-43-18-16-38(41)51-36-37(40)35-39/h37,39-40H,2-36H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3206699, "pref_name": "PENTANE-1,1,5,5-TETRAOL", "inchikey": "MQYIQOANLHJLJN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O4/c6-4(7)2-1-3-5(8)9/h4-9H,1-3H2", "smiles": "OC(O)CCCC(O)O"}, {"compound_id": 3444487, "pref_name": "4-(3-(5-(N-(4-(ETHYLSULFONYL)PHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "MRMJJYYMBYCCON-LDADJPATSA-N", "inchi": "InChI=1S/C31H28N2O9S2/c1-4-43(37,38)24-15-13-23(14-16-24)33-44(39,40)30-10-6-7-25-26(30)8-5-9-27(25)32-31(36)18-12-22-11-17-28(41-20(2)34)29(19-22)42-21(3)35/h5-19,33H,4H2,1-3H3,(H,32,36)/b18-12+", "smiles": "CCS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3c(NC(=O)\\C=C\\c4ccc(OC(=O)C)c(OC(=O)C)c4)cccc23)cc1"}, {"compound_id": 3250664, "pref_name": "BENZENESULFONAMIDE, 5-AMINO-N-(2-HYDROXYETHYL)-2,3-DIMETHYL-", "inchikey": "OAXALELBVDDFOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O3S/c1-7-5-9(11)6-10(8(7)2)16(14,15)12-3-4-13/h5-6,12-13H,3-4,11H2,1-2H3", "smiles": "Cc1cc(N)cc(c1C)S(=O)(=O)NCCO"}, {"compound_id": 3212596, "pref_name": "2,3,6,7-TETRACHLORODIBENZOFURAN", "inchikey": "MJCNKMDTLRSHNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-7-2-1-5-6-3-8(14)9(15)4-10(6)17-12(5)11(7)16/h1-4H", "smiles": "ClC1=CC=C2C3=CC(Cl)=C(Cl)C=C3OC2=C1Cl"}, {"compound_id": 3195579, "pref_name": "1,1,2,3,3,3-HEXAFLUORO-N,N-BIS(2-HYDROXYETHYL)-2-(TRIFLUOROMETHYL)PROPANE-1-SULPHONAMIDE", "inchikey": "QSEWDLHUEPHPCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10F9NO4S/c9-5(6(10,11)12,7(13,14)15)8(16,17)23(21,22)18(1-3-19)2-4-20/h19-20H,1-4H2", "smiles": "OCCN(CCO)S(=O)(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3242087, "pref_name": "DODECA-(3Z,6Z)-DIENAL", "inchikey": "KPYAJCQYTVRFPU-HZJYTTRNSA-N", "inchi": "InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,9-10,12H,2-5,8,11H2,1H3/b7-6-,10-9-", "smiles": "CCCCCC=C/CC=C/CC=O"}, {"compound_id": 3194331, "pref_name": "DIBUTOXYDIBUTYLSTANNANE", "inchikey": "RGCPMRIOBZXXBR-UHFFFAOYSA-N", "inchi": "InChI=1/2C4H9O.2C4H9.Sn/c2*1-2-3-4-5;2*1-3-4-2;/h2*2-4H2,1H3;2*1,3-4H2,2H3;/q2*-1;;;+2/rC16H36O2Sn/c1-5-9-13-17-19(15-11-7-3,16-12-8-4)18-14-10-6-2/h5-16H2,1-4H3", "smiles": "O(CCCC)[Sn](OCCCC)(CCCC)CCCC"}, {"compound_id": 3436905, "pref_name": "5-METHYL-1-(2-PHENYL-2-(2-PHENYLHYDRAZONO)ETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "IXZYFBKIAYKLGQ-XLNRJJMWSA-N", "inchi": "InChI=1S/C19H18N4O2/c1-14-12-23(19(25)20-18(14)24)13-17(15-8-4-2-5-9-15)22-21-16-10-6-3-7-11-16/h2-12,21H,13H2,1H3,(H,20,24,25)/b22-17-", "smiles": "CC1=CN(C\\C(=N\\Nc2ccccc2)\\c3ccccc3)C(=O)NC1=O"}, {"compound_id": 3218681, "pref_name": "BINFLOXACIN", "inchikey": "UBGCCYGMLOBJOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O3/c1-2-22-11-14(19(25)26)18(24)13-9-15(20)17(10-16(13)22)23-8-7-21-5-3-12(23)4-6-21/h9-12H,2-8H2,1H3,(H,25,26)", "smiles": "CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN4CCC3CC4"}, {"compound_id": 3201900, "pref_name": "BENZENESULFONAMIDE, 4-METHYL-N-PROPYL-", "inchikey": "FGTLUYQJKVPUHM-UHFFFAOYSA-N", "smiles": "O=S(C1=CC=C(C)C=C1)(NCCC)=O"}, {"compound_id": 3219295, "pref_name": "9,12-OCTADECADIENAMIDE, N-(2-HYDROXYETHYL)-, (9Z,12Z)-", "inchikey": "KQXDGUVSAAQARU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)", "smiles": "CCCCCC=CCC=CCCCCCCCC(=O)NCCO"}, {"compound_id": 3205258, "pref_name": "1-METHYL-1H-BENZIMIDAZOL-2-OL", "inchikey": "PYEHNKXDXBNHQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O/c1-10-7-5-3-2-4-6(7)9-8(10)11/h2-5H,1H3,(H,9,11)", "smiles": "CN1C(=O)Nc2ccccc12"}, {"compound_id": 3200587, "pref_name": "(6R-TRANS)-7-AMINO-8-OXO-3-[(1,3,4-THIADIAZOL-2-YLTHIO)METHYL]-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "OBZPELDGSNYFTD-XNCJUZBTSA-N", "inchi": "InChI=1/C10H10N4O3S3/c11-5-7(15)14-6(9(16)17)4(1-18-8(5)14)2-19-10-13-12-3-20-10/h3,5,8H,1-2,11H2,(H,16,17)", "smiles": "O=C(O)C1=C(CSC2=NN=CS2)CSC3N1C(=O)C3N"}, {"compound_id": 3444586, "pref_name": "4-FLUORO-N-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)BENZAMIDE", "inchikey": "FYYQQGULQSBUCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13FN2O2/c1-10-8-16(21)20-15-9-13(6-7-14(10)15)19-17(22)11-2-4-12(18)5-3-11/h2-9H,1H3,(H,19,22)(H,20,21)", "smiles": "CC1=CC(=O)Nc2cc(NC(=O)c3ccc(F)cc3)ccc12"}, {"compound_id": 3218052, "pref_name": "4,4A,5,6-TETRAHYDRO-6-ISOPROPYL-4,4A-DIMETHYLNAPHTHALENE-2(3H)-ONE", "inchikey": "JTDZJRBVWBCEDX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h5-6,8,10-12H,7,9H2,1-4H3", "smiles": "O=C1C=C2C=CC(CC2(C)C(C)C1)C(C)C"}, {"compound_id": 3430343, "pref_name": "N4,N4-DIETHYL-2-(4-(METHYLSULFONYL)PHENYL)-N6-(THIOPHEN-2-YLMETHYL)PYRIMIDINE-4,6-DIAMINE ", "inchikey": "KAJVNXBRUJUOML-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4O2S2/c1-4-24(5-2)19-13-18(21-14-16-7-6-12-27-16)22-20(23-19)15-8-10-17(11-9-15)28(3,25)26/h6-13H,4-5,14H2,1-3H3,(H,21,22,23)", "smiles": "CCN(CC)c1cc(NCc2cccs2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3193314, "pref_name": "(3-METHOXY-1-PROPENYL)BENZENE", "inchikey": "XOURNDFHPYLQDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O/c1-11-9-5-8-10-6-3-2-4-7-10/h2-8H,9H2,1H3", "smiles": "O(C)CC=CC=1C=CC=CC1"}, {"compound_id": 3430209, "pref_name": "4-METHOXYACETOPHENONE-THIOSEMICARBAZONE ", "inchikey": "JPXKIPVPEBSPLT-GHXNOFRVSA-N", "inchi": "InChI=1S/C10H13N3OS/c1-7(12-13-10(11)15)8-3-5-9(14-2)6-4-8/h3-6H,1-2H3,(H3,11,13,15)/b12-7-", "smiles": "COc1ccc(cc1)\\C(=N/NC(=S)N)\\C"}, {"compound_id": 3214415, "pref_name": "P-((1-AMINO-4-HYDROXY-9,10-DIOXO-9,10-DIHYDRO-2-ANTHRYL)OXY)PHENYLACETATE", "inchikey": "FQNOCNXTYADZSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15NO6/c1-11(24)28-12-6-8-13(9-7-12)29-17-10-16(25)18-19(20(17)23)22(27)15-5-3-2-4-14(15)21(18)26/h2-10,25H,23H2,1H3", "smiles": "CC(=O)Oc1ccc(Oc2cc(O)c3C(=O)c4c(cccc4)C(=O)c3c2N)cc1"}, {"compound_id": 3241485, "pref_name": "2-MERCAPTO-4-METHYL-5-THIAZOLYL METHYL KETONE", "inchikey": "CVQAKSAYAODIKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NOS2/c1-3-5(4(2)8)10-6(9)7-3/h1-2H3,(H,7,9)", "smiles": "CC(=O)c1c(C)[nH]c(=S)s1"}, {"compound_id": 3192970, "pref_name": "PHENYL CARBAMATE", "inchikey": "BSCCSDNZEIHXOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9)", "smiles": "NC(=O)Oc1ccccc1"}, {"compound_id": 3443704, "pref_name": "N-(2-(3-NITROPHENOXY)ETHYL)-N-PHENYLANILINE", "inchikey": "HKLSRKKPXIUNMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O3/c23-22(24)19-12-7-13-20(16-19)25-15-14-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16H,14-15H2", "smiles": "[O-][N+](=O)c1cccc(OCCN(c2ccccc2)c3ccccc3)c1"}, {"compound_id": 3198767, "pref_name": "4-METHYLUMBELLIFERYL PALMITATE", "inchikey": "QKQVFFACWLFRRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(27)29-22-17-18-23-21(2)19-26(28)30-24(23)20-22/h17-20H,3-16H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2"}, {"compound_id": 3223375, "pref_name": "N-BROMO-2,6-DICHLOROBENZAMIDE", "inchikey": "DLZZEJRBGSKHOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrCl2NO/c8-11-7(12)6-4(9)2-1-3-5(6)10/h1-3H,(H,11,12)", "smiles": "Clc1cccc(Cl)c1C(=O)NBr"}, {"compound_id": 3227154, "pref_name": "N-(2,3-EPOXYPROPYL)-N-ETHYL-M-TOLYLAMINE", "inchikey": "OWODXMXBMHAMRY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO/c1-3-13(8-12-9-14-12)11-6-4-5-10(2)7-11/h4-7,12H,3,8-9H2,1-2H3", "smiles": "O1CC1CN(C2=CC=CC(=C2)C)CC"}, {"compound_id": 3441395, "pref_name": "1-PROPOXY-2-PENTOXYBENZENE", "inchikey": "XZBNOFWPYBIXAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-3-5-8-12-16-14-10-7-6-9-13(14)15-11-4-2/h6-7,9-10H,3-5,8,11-12H2,1-2H3", "smiles": "CCCCCOc1ccccc1OCCC"}, {"compound_id": 3453085, "pref_name": "2-HYDROXY-5-(2-(2-(P-TOLYLOXYMETHYL)PHENYL)THIAZOL-4-YL)BENZAMIDE", "inchikey": "AVQVXSJNRHCREH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2O3S/c1-15-6-9-18(10-7-15)29-13-17-4-2-3-5-19(17)24-26-21(14-30-24)16-8-11-22(27)20(12-16)23(25)28/h2-12,14,27H,13H2,1H3,(H2,25,28)", "smiles": "Cc1ccc(OCc2ccccc2c3nc(cs3)c4ccc(O)c(c4)C(=O)N)cc1"}, {"compound_id": 3200070, "pref_name": "ETHYL PERFLUOROHEPTANOATE", "inchikey": "ZESCSNXJAROIJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5F13O2/c1-2-24-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H2,1H3", "smiles": "CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3259548, "pref_name": "COCONUT FATTY ACID MONOETHANOLAMIDE 5EO   ", "inchikey": "OQZRDFHZUIQKTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H49NO7/c1-2-3-4-5-6-7-8-9-10-14-28-16-18-30-20-22-32-23-21-31-19-17-29-15-11-24(27)25-12-13-26/h26H,2-23H2,1H3,(H,25,27)", "smiles": "OCCNC(CCOCCOCCOCCOCCOCCCCCCCCCCC)=O"}, {"compound_id": 3213275, "pref_name": "9,10-DIHYDRO-9,10-DIOXOANTHRACENE-1,6-DISULPHONIC ACID", "inchikey": "SROYVYGZVXMVOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O8S2/c15-13-9-2-1-3-11(24(20,21)22)12(9)14(16)8-5-4-7(6-10(8)13)23(17,18)19/h1-6H,(H,17,18,19)(H,20,21,22)", "smiles": "OS(=O)(=O)c1ccc2C(=O)c3c(cccc3C(=O)c2c1)S(=O)(=O)O"}, {"compound_id": 3253136, "pref_name": "(1R)-2-CHLORO-1-[(2S)-6-FLUOROCHROMAN-2-YL]ETHANOL", "inchikey": "CJWPZPOGTNMOCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClFO2/c12-6-9(14)11-3-1-7-5-8(13)2-4-10(7)15-11/h2,4-5,9,11,14H,1,3,6H2", "smiles": "OC(CCl)C1CCc2cc(F)ccc2O1"}, {"compound_id": 3239622, "pref_name": "2-PYRIDINETHIOL, 1-OXIDE, SODIUM SALT (1:1)", "inchikey": "WNGMMIYXPIAYOB-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H5NOS.Na/c7-6-4-2-1-3-5(6)8;/h1-4,8H;/q;+1/p-1", "smiles": "[Na+].[O-][N+]1=C([S-])C=CC=C1"}, {"compound_id": 3440099, "pref_name": "5-BENZOYL-4-(3,5-DIBROMO-4-HYDROXYPHENYL)-6-METHYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "HZROCCWRRFPPFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Br2N2O3/c1-9-14(16(23)10-5-3-2-4-6-10)15(22-18(25)21-9)11-7-12(19)17(24)13(20)8-11/h2-8,15,24H,1H3,(H2,21,22,25)", "smiles": "CC1=C(C(NC(=O)N1)c2cc(Br)c(O)c(Br)c2)C(=O)c3ccccc3"}, {"compound_id": 3445803, "pref_name": "2-{3-[(4-FLUORO-BENZYLAMINO-METHYL)-PHENYL]-4H-BENZOPYRANE-4-ONE", "inchikey": "KBWYGDNWTIVZJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18FNO2/c24-19-10-8-16(9-11-19)14-25-15-17-4-3-5-18(12-17)23-13-21(26)20-6-1-2-7-22(20)27-23/h1-13,25H,14-15H2", "smiles": "Fc1ccc(CNCc2cccc(c2)C3=CC(=O)c4ccccc4O3)cc1"}, {"compound_id": 3443371, "pref_name": "2-(BENZO[D]THIAZOL-2-YL)-2-(4-(2-OXO-2H-CHROMEN-3-YL)-3-PHENYLTHIAZOL-2(3H)-YLIDENE)ACETONITRILE", "inchikey": "WPIFUTGHPMBEKZ-QOMWVZHYSA-N", "inchi": "InChI=1S/C27H15N3O2S2/c28-15-20(25-29-21-11-5-7-13-24(21)34-25)26-30(18-9-2-1-3-10-18)22(16-33-26)19-14-17-8-4-6-12-23(17)32-27(19)31/h1-14,16H/b26-20-", "smiles": "O=C1Oc2ccccc2C=C1C3=CS\\C(=C(\\C#N)/c4nc5ccccc5s4)\\N3c6ccccc6"}, {"compound_id": 3445607, "pref_name": "4-FLUOROBENZOIC ACID[(2,6-DICHLOROPHENYL)METHYLENE]HYDRAZIDE", "inchikey": "QGQWDKNUYHKGDD-QGMBQPNBSA-N", "inchi": "InChI=1S/C14H9Cl2FN2O/c15-12-2-1-3-13(16)11(12)8-18-19-14(20)9-4-6-10(17)7-5-9/h1-8H,(H,19,20)/b18-8+", "smiles": "Fc1ccc(cc1)C(=O)N\\N=C\\c2c(Cl)cccc2Cl"}, {"compound_id": 3232899, "pref_name": "2-METHYL-5-NITRO-1H-IMIDAZOLE-1-ETHYLAMINE MONOHYDROBROMIDE", "inchikey": "CYVGXZXZEVRYHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N4O2/c1-5(2-7)9-4-8-3-6(9)10(11)12/h3-5H,2,7H2,1H3", "smiles": "[H+].[Br-].CC(CN)n1cncc1[N+]([O-])=O"}, {"compound_id": 3258697, "pref_name": "PHENYL 2,4-DIISOCYANATO-5-METHYLBENZENESULPHONATE", "inchikey": "YOYNLXLKRDWFKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O5S/c1-11-7-15(14(17-10-19)8-13(11)16-9-18)23(20,21)22-12-5-3-2-4-6-12/h2-8H,1H3", "smiles": "Cc1cc(c(cc1N=C=O)N=C=O)S(=O)(=O)Oc1ccccc1"}, {"compound_id": 3234424, "pref_name": "(+/-)-3,4-(METHYLENEDIOXY)AMPHETAMINE", "inchikey": "NGBBVGZWCFBOGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3", "smiles": "CC(CC1=CC2=C(C=C1)OCO2)N"}, {"compound_id": 3210468, "pref_name": "N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]ACETAMIDE", "inchikey": "YREBUQFUGONNSP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H19ClN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CC)CC)C"}, {"compound_id": 3458652, "pref_name": "1-BROMO-3-HYDROXYANTHRAQUINONE", "inchikey": "KYNZJDCJGYIDFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7BrO3/c15-11-6-7(16)5-10-12(11)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,16H", "smiles": "Oc1cc(Br)c2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 3228184, "pref_name": "3-((1-ETHYLPROPYL)AMINO)-6-METHYL-2,4-DINITROBENZENEMETHANOL", "inchikey": "PWAQEHCXAVLWPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O5/c1-4-9(5-2)14-12-11(15(18)19)6-8(3)10(7-17)13(12)16(20)21/h6,9,14,17H,4-5,7H2,1-3H3", "smiles": "CCC(CC)Nc1c(cc(C)c(CO)c1[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3243813, "pref_name": "BUTYLPHTHALYL BUTYLGLYCOLATE", "inchikey": "GOJCZVPJCKEBQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3", "smiles": "CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC"}, {"compound_id": 3258032, "pref_name": "TETRASODIUM 2-[[8-[[4-[(4-CHLOROPHENYL)AMINO]-6-FLUORO-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "UTIYORRFGQOXTE-UHFFFAOYSA-J", "inchi": "InChI=1/C29H19ClFN7O13S4.4Na/c30-14-4-6-15(7-5-14)32-28-34-27(31)35-29(36-28)33-20-12-16(52(40,41)42)10-13-11-22(54(46,47)48)24(25(39)23(13)20)38-37-19-9-8-17-18(26(19)55(49,50)51)2-1-3-21(17)53(43,44)45;;;;/h1-12,39H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,32,33,34,35,36);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C4C(C=CC=C4S(=O)(=O)[O-])=C3S(=O)(=O)[O-])C(O)=C2C(=C1)NC=5N=C(F)N=C(N5)NC6=CC=C(Cl)C=C6)S(=O)(=O)[O-]"}, {"compound_id": 3218175, "pref_name": "1-CHLORO-3-(TRIDECYLOXY)PROPAN-2-OL", "inchikey": "KRJPINKFDNZHTL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-15-16(18)14-17/h16,18H,2-15H2,1H3", "smiles": "ClCC(O)COCCCCCCCCCCCCC"}, {"compound_id": 3431255, "pref_name": "2-(3''-NITROPHENYL)-4-(3'-HYDROXYPHENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPINE ", "inchikey": "LMGXJRGOLNJAHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O3S/c24-17-8-4-5-14(12-17)19-13-21(15-6-3-7-16(11-15)23(25)26)27-20-10-2-1-9-18(20)22-19/h1-12,21,24H,13H2", "smiles": "Oc1cccc(c1)C2=Nc3ccccc3SC(C2)c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3217052, "pref_name": "1'-ACETONAPHTHONE", "inchikey": "QQLIGMASAVJVON-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3", "smiles": "CC(=O)c1cccc2ccccc12"}, {"compound_id": 3431470, "pref_name": "4-AMINO-5-PYRIDIN-4-YL-4H-[1,2,4]TRIAZOLE-3-THIOL ", "inchikey": "LHSIJUVRXSETDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N5S/c8-12-6(10-11-7(12)13)5-1-3-9-4-2-5/h1-4H,8H2,(H,11,13)", "smiles": "Nn1c(S)nnc1c2ccncc2"}, {"compound_id": 3254647, "pref_name": "2-METHOXY-4-(5,6,6-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)PHENOL", "inchikey": "ZDDMXFRCSRMVFF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24O2/c1-10-12-7-13(14(8-12)17(10,2)3)11-5-6-15(18)16(9-11)19-4/h5-6,9-10,12-14,18H,7-8H2,1-4H3", "smiles": "OC1=CC=C(C=C1OC)C2CC3CC2C(C)(C)C3C"}, {"compound_id": 3224773, "pref_name": "N,N-DIMETHYL-5-[2-(TRIFLUOROMETHYL)PHENOTHIAZIN-10-YL]PENTAN-1-AMINE OXIDE", "inchikey": "NBPRPUCNHGYVEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23F3N2OS/c1-25(2,26)13-7-3-6-12-24-16-8-4-5-9-18(16)27-19-11-10-15(14-17(19)24)20(21,22)23/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3", "smiles": "CN(=O)(C)CCCCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F"}, {"compound_id": 3220908, "pref_name": "DALEDALIN", "inchikey": "YFAIJBZEDDOCAN-IBGZPJMESA-N", "inchi": "InChI=1S/C19H24N2/c1-19(13-8-14-20-2)15-21(16-9-4-3-5-10-16)18-12-7-6-11-17(18)19/h3-7,9-12,20H,8,13-15H2,1-2H3/t19-/m0/s1", "smiles": "CNCCC[C@@]1(C)CN(c2ccccc2)c2ccccc21"}, {"compound_id": 3207382, "pref_name": "AMMONIUM, DIMETHYL(3-STEARAMIDOPROPYL)(3-SULFOPROPYL)-, HYDROXIDE, INNER SALT", "inchikey": "IJUDDZYXRAJREZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(29)27-22-19-23-28(2,3)24-20-25-33(30,31)32/h4-25H2,1-3H3,(H-,27,29,30,31,32)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O"}, {"compound_id": 3446449, "pref_name": "7-CHLORO-4-PHENYL-2-(2-(PIPERAZIN-1-YL)ETHYL)-1,8-NAPHTHYRIDINE", "inchikey": "ZROHHWACVXZPSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN4/c21-19-7-6-17-18(15-4-2-1-3-5-15)14-16(23-20(17)24-19)8-11-25-12-9-22-10-13-25/h1-7,14,22H,8-13H2", "smiles": "Clc1ccc2c(cc(CCN3CCNCC3)nc2n1)c4ccccc4"}, {"compound_id": 3220415, "pref_name": "BENZENAMINE, N,N-DIETHYL-4-(2-THIAZOLYLAZO)-", "inchikey": "CPQZFVALGRYOJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4S/c1-3-17(4-2)12-7-5-11(6-8-12)15-16-13-14-9-10-18-13/h5-10H,3-4H2,1-2H3/b16-15+", "smiles": "CCN(CC)c1ccc(cc1)N=Nc1nccs1"}, {"compound_id": 3258422, "pref_name": "N-ACETYL-D-GALACTOSAMINE", "inchikey": "OVRNDRQMDRJTHS-KEWYIRBNSA-N", "inchi": "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1", "smiles": "CC(=O)NC1C(C(C(OC1O)CO)O)O"}, {"compound_id": 3454147, "pref_name": "(S)-N2-SEC-BUTYL-N3-(5-CHLORO-2-METHYLPHENYL)-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "WXKKMQRZYQBAIF-NSHDSACASA-N", "inchi": "InChI=1S/C19H23ClN4O2/c1-6-11(3)21-18(25)16-17(23-13(5)12(4)22-16)19(26)24-15-9-14(20)8-7-10(15)2/h7-9,11H,6H2,1-5H3,(H,21,25)(H,24,26)/t11-/m0/s1", "smiles": "CC[C@H](C)NC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2C"}, {"compound_id": 3212730, "pref_name": "HOMOCITRIC ACID", "inchikey": "XKJVEVRQMLKSMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)", "smiles": "OC(=O)CCC(O)(CC(O)=O)C(O)=O"}, {"compound_id": 3451819, "pref_name": "1-(4-CHLOROPHENYL)-4-[(2E)-3-[1-PHENYL-3-(PYRIDIN-4-YL)-1HPYRAZOL-4-YL]PROP-2-ENOYL]PIPERAZINE", "inchikey": "PJQVRPKOKZUSOT-IZZDOVSWSA-N", "inchi": "InChI=1S/C27H24ClN5O/c28-23-7-9-24(10-8-23)31-16-18-32(19-17-31)26(34)11-6-22-20-33(25-4-2-1-3-5-25)30-27(22)21-12-14-29-15-13-21/h1-15,20H,16-19H2/b11-6+", "smiles": "Clc1ccc(cc1)N2CCN(CC2)C(=O)\\C=C\\c3cn(nc3c4ccncc4)c5ccccc5"}, {"compound_id": 3200916, "pref_name": "[(2,2,3,4,4,4-HEXAFLUOROBUTOXY)METHYL]OXIRANE", "inchikey": "OHNPHEFKAOEHSF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8F6O2/c8-5(7(11,12)13)6(9,10)3-14-1-4-2-15-4/h4-5H,1-3H2", "smiles": "FC(C(F)(F)F)C(F)(F)COCC1OC1"}, {"compound_id": 3217881, "pref_name": "BENZAMIDE, 3-AMINO-N-[2-[[2-(SULFOOXY)ETHYL]SULFONYL]ETHYL]-", "inchikey": "VDSCZRDDLKLPIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O7S2/c12-10-3-1-2-9(8-10)11(14)13-4-6-21(15,16)7-5-20-22(17,18)19/h1-3,8H,4-7,12H2,(H,13,14)(H,17,18,19)", "smiles": "Nc1cccc(c1)C(=O)NCCS(=O)(=O)CCOS(O)(=O)=O"}, {"compound_id": 3226648, "pref_name": "MENTHOFURAN", "inchikey": "YGWKXXYGDYYFJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1", "smiles": "C[C@@H]1CCc2c(C)coc2C1"}, {"compound_id": 3194618, "pref_name": "DIETHYL (DIPHENYLMETHYLENE)MALONATE", "inchikey": "SCJORYSROIFVSH-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20O4/c1-3-23-19(21)18(20(22)24-4-2)17(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3", "smiles": "O=C(OCC)C(C(=O)OCC)=C(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3460482, "pref_name": "N1,N2-BIS-[4-(2,6-DIMETHYL-1-PIPERIDINYL)-2-BUTYNYL]PHTHALAMIDE", "inchikey": "GYKPYXBYQPQJPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H42N4O2/c1-23-13-11-14-24(2)33(23)21-9-7-19-31-29(35)27-17-5-6-18-28(27)30(36)32-20-8-10-22-34-25(3)15-12-16-26(34)4/h5-6,17-18,23-26H,11-16,19-22H2,1-4H3,(H,31,35)(H,32,36)", "smiles": "CC1CCCC(C)N1CC#CCNC(=O)c2ccccc2C(=O)NCC#CCN3C(C)CCCC3C"}, {"compound_id": 3197327, "pref_name": "4-HEPTANONE, 2-METHYL-", "inchikey": "AKRJXOYALOGLHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3", "smiles": "CCCC(=O)CC(C)C"}, {"compound_id": 3215184, "pref_name": "3-[ETHYL(PHENYL)AMINO]PROPANENITRILE", "inchikey": "WYRNRZQRKCXPLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2/c1-2-13(10-6-9-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3", "smiles": "CCN(CCC#N)c1ccccc1"}, {"compound_id": 3216333, "pref_name": "[2,3,3,3-TETRAFLUORO-2-(TRIFLUOROMETHYL)PROPYL]OXIRANE", "inchikey": "ZCSHSWXXDMBWOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5F7O/c7-4(5(8,9)10,6(11,12)13)1-3-2-14-3/h3H,1-2H2", "smiles": "FC(F)(F)C(F)(CC1CO1)C(F)(F)F"}, {"compound_id": 3210576, "pref_name": "C.I. PIGMENT RED 88", "inchikey": "KZFMOINJHMONLW-FOCLMDBBSA-N", "inchi": "InChI=1S/C16H4Cl4O2S2/c17-5-1-3-7(19)13-9(5)11(21)15(23-13)16-12(22)10-6(18)2-4-8(20)14(10)24-16/h1-4H/b16-15-", "smiles": "Clc1ccc(Cl)c2c1S/C(=C/1Sc3c(Cl)ccc(Cl)c3C1=O)/C2=O"}, {"compound_id": 3227125, "pref_name": "ALTAPIZONE", "inchikey": "KIQWBRNXBDHYFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O2/c29-23(14-17-28-15-12-19(13-16-28)18-4-2-1-3-5-18)25-21-8-6-20(7-9-21)22-10-11-24(30)27-26-22/h1-9,19,22H,10-17H2,(H,25,29)", "smiles": "O=C1CCC(=NN1)c2ccc(NC(=O)CCN3CCC(CC3)c4ccccc4)cc2"}, {"compound_id": 3449257, "pref_name": "N-BENZYL-N-(4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-YL)BUTYRAMIDE", "inchikey": "RDSBQCWAOJJRES-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N4O/c1-3-7-13(24)23(10-12-8-5-4-6-9-12)15-21-11(2)20-14(22-15)16(17,18)19/h4-6,8-9H,3,7,10H2,1-2H3", "smiles": "CCCC(=O)N(Cc1ccccc1)c2nc(C)nc(n2)C(F)(F)F"}, {"compound_id": 3216458, "pref_name": "3,6,9,12,15,18,21,24,27-NONAOXADOTETRACONTAN-1-OL", "inchikey": "WRTXDUXOFSZDHC-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3232493, "pref_name": "PTEROSIN G", "inchikey": "LGXRGPOUGZXSEB-NSHDSACASA-N", "inchi": "InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3/t11-/m0/s1", "smiles": "CC1=CC2=C(C(=C1CCO)C)C(=O)[C@@H](C2)CO"}, {"compound_id": 2127807, "pref_name": "PG-530742", "inchikey": "JAYVKNDQKXUNOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O7S/c1-33-20-9-5-18(6-10-20)23(28)25-19-7-11-21(12-8-19)35(31,32)26-22(24(29)30)4-2-3-13-27-14-16-34-17-15-27/h5-12,22,26H,4,13-17H2,1H3,(H,25,28)(H,29,30)", "smiles": "COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1"}, {"compound_id": 3460956, "pref_name": "PHLOROGLUCINALDEHYDE", "inchikey": "BTQAJGSMXCDDAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H", "smiles": "Oc1cc(O)c(C=O)c(O)c1"}, {"compound_id": 3228714, "pref_name": "[(1-METHYL-1,2-ETHANEDIYL)BIS[NITRILOBIS(METHYLENE)]]TETRAKIS(PHOSPHONIC ACID)", "inchikey": "JSGPOBBEVFKQTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H22N2O12P4/c1-7(9(5-24(16,17)18)6-25(19,20)21)2-8(3-22(10,11)12)4-23(13,14)15/h7H,2-6H2,1H3,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)", "smiles": "CC(CN(CP(O)(O)=O)CP(O)(O)=O)N(CP(O)(O)=O)CP(O)(O)=O"}, {"compound_id": 3244538, "pref_name": "CYCLOHEXANECARBOXALDEHYDE, 4-(1,1-DIMETHYLETHYL)-", "inchikey": "MXGRYXNVQNESIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h8-10H,4-7H2,1-3H3", "smiles": "CC(C)(C)C1CCC(CC1)C=O"}, {"compound_id": 3261939, "pref_name": "NAPHTHENIC ACIDS, COBALT SALTS", "inchikey": "XSWKLHINRKWMTD-UHFFFAOYSA-L", "inchi": "InChI=1/2C10H18O2.Co/c2*1-2-8-3-4-9(7-8)5-6-10(11)12;/h2*8-9H,2-7H2,1H3,(H,11,12);/q;;+2/p-2", "smiles": "[Co+2].CCC1CCC(CCC(=O)[O-])C1.CCC2CCC(CCC(=O)[O-])C2"}, {"compound_id": 3256802, "pref_name": "VAT YELLOW 27", "inchikey": "VAVINMPVFFDRLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H11N3O4S/c30-25-12-6-1-2-7-13(12)26(31)24-20(25)19-22-21(27-15-9-3-4-10-16(15)28-22)14-8-5-11-17-18(14)23(19)29(24)34(17,32)33/h1-11H", "smiles": "O=C1c2c(c3c4nc5ccccc5nc4c4cccc5c4c3n2S5(=O)=O)C(=O)c2c1cccc2"}, {"compound_id": 3452966, "pref_name": "1-BENZOYL-N-4-METHOXYBENZENESULFONYL-1,2,3,4-TETRAHYDROISOQUINOLINE THIOSEMICARBAZONE", "inchikey": "KAVJXPJHADHWKL-XTCLZLMSSA-N", "inchi": "InChI=1S/C24H24N4O3S2/c1-31-19-11-13-20(14-12-19)33(29,30)28-16-15-17-7-5-6-10-21(17)23(28)22(26-27-24(25)32)18-8-3-2-4-9-18/h2-14,23H,15-16H2,1H3,(H3,25,27,32)/b26-22+", "smiles": "COc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2\\C(=N\\NC(=S)N)\\c4ccccc4"}, {"compound_id": 2123557, "pref_name": "CYCLOPENTOLATE HYDROCHLORIDE", "inchikey": "RHKZVMUBMXGOLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H", "smiles": "CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl"}, {"compound_id": 3246130, "pref_name": "29-HYDROXY-3,6,9,12,15,18,21,24,27-NONAOXANONACOSYL DECANOATE", "inchikey": "UHFRQXHEDKPDLF-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCC"}, {"compound_id": 3216546, "pref_name": "POTASSIUM CUMENESULPHONATE", "inchikey": "MYGBBCKCTXSGOB-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H12O3S/c1-9(2,13(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,11,12)", "smiles": "[K+].CC(C)(c1ccccc1)S(=O)(=O)[O-]"}, {"compound_id": 3253427, "pref_name": "ETHANOL, 2,2'-[[3-METHYL-4-[[2-(METHYLSULFONYL)-4-NITROPHENYL]AZO]PHENYL]IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "AGNWOVTXIOJMKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N4O8S/c1-15-13-18(25(9-11-33-16(2)27)10-12-34-17(3)28)5-7-20(15)23-24-21-8-6-19(26(29)30)14-22(21)35(4,31)32/h5-8,13-14H,9-12H2,1-4H3/b24-23+", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)C"}, {"compound_id": 3240794, "pref_name": "1-(4-METHYLPHENYL)CYCLOPENTANECARBOXYLIC ACID", "inchikey": "YKDWTRWSHHGVII-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O2/c1-10-4-6-11(7-5-10)13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)", "smiles": "O=C(O)C1(C2=CC=C(C=C2)C)CCCC1"}, {"compound_id": 3207519, "pref_name": "BISOPP-A", "inchikey": "BKTRENAPTCBBFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24O2/c1-27(2,21-13-15-25(28)23(17-21)19-9-5-3-6-10-19)22-14-16-26(29)24(18-22)20-11-7-4-8-12-20/h3-18,28-29H,1-2H3", "smiles": "CC(C)(C1=CC(=C(O)C=C1)C1=CC=CC=C1)C1=CC(=C(O)C=C1)C1=CC=CC=C1"}, {"compound_id": 3455306, "pref_name": "1-METHYL-2-((NAPHTHALEN-1-YLOXY)METHYL)-5-NITRO-1H-BENZO[D]IMIDAZOLE", "inchikey": "SWKGUHIAERFTLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O3/c1-21-17-10-9-14(22(23)24)11-16(17)20-19(21)12-25-18-8-4-6-13-5-2-3-7-15(13)18/h2-11H,12H2,1H3", "smiles": "Cn1c(COc2cccc3ccccc23)nc4cc(ccc14)[N+](=O)[O-]"}, {"compound_id": 3237262, "pref_name": "N-(3-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)-ISOLEUCYL-PROLINE", "inchikey": "UDNIFTKCMDIXFC-ABHRYQDASA-N", "inchi": "InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1", "smiles": "CCCNC(=O)[C@@H](O)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC"}, {"compound_id": 3262245, "pref_name": "6\u00df-FLUORO-3\u00df,5A,17,21-TETRAHYDROXY-16A-METHYLPREGNAN-20-ONE 21-ACETATE", "inchikey": "KQTAJQABUFCAQB-HRXZAKAYSA-N", "inchi": "InChI=1/C24H37FO6/c1-13-9-18-16-10-19(25)23(29)11-15(27)5-7-21(23,3)17(16)6-8-22(18,4)24(13,30)20(28)12-31-14(2)26/h13,15-19,27,29-30H,5-12H2,1-4H3", "smiles": "O=C(OCC(=O)C1(O)C(C)CC2C3CC(F)C4(O)CC(O)CCC4(C)C3CCC21C)C"}, {"compound_id": 3238426, "pref_name": "DIETHYL[2-(5-ETHYLHEXAHYDRO-2,4,6-TRIOXO-5-PHENYLPYRIMIDIN-2-YL)ETHYL]METHYLAMMONIUM IODIDE", "inchikey": "UZNKYJAYFKROGA-UHFFFAOYSA-O", "inchi": "InChI=1S/C19H27N3O3/c1-5-19(15-11-9-8-10-12-15)16(23)20-18(25)21(17(19)24)13-14-22(4,6-2)7-3/h8-12H,5-7,13-14H2,1-4H3/p+1", "smiles": "[I-].CCC1(C(=O)NC(=O)N(CC[N+](C)(CC)CC)C1=O)c2ccccc2"}, {"compound_id": 3251238, "pref_name": "METHYL 2-METHOXYBENZOATE", "inchikey": "PFYHAAAQPNMZHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H3", "smiles": "COC(=O)c1ccccc1OC"}, {"compound_id": 3222475, "pref_name": "(9Z,12Z,15Z)-N,N-BIS(2-HYDROXYETHYL)-9,12,15-OCTADECATRIENAMIDE", "inchikey": "VHFVFDNVBQGNQX-PDBXOOCHSA-N", "inchi": "InChI=1/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h3-4,6-7,9-10,24-25H,2,5,8,11-21H2,1H3", "smiles": "O=C(N(CCO)CCO)CCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 3199224, "pref_name": "((PERFLUORO-13-METHYLTETRADECYL)ETHYL) ACRYLATE", "inchikey": "VCEPSAITQNAZCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H7F31O2/c1-2-5(52)53-4-3-6(21,22)8(24,25)10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)17(42,43)15(38,39)13(34,35)11(30,31)9(26,27)7(23,19(46,47)48)20(49,50)51/h2H,1,3-4H2", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)COC(=O)C=C"}, {"compound_id": 3458482, "pref_name": "2-(2-NITROPHENYL)-3-(((3-(PYRIDIN-4-YL)-1-(P-TOLYL)-1HPYRAZOL-4-YL)METHYLENE)AMINO)-QUINAZOLIN-4(3H)-ONE", "inchikey": "WGLUELULWDFKHI-KCSSXMTESA-N", "inchi": "InChI=1S/C30H21N7O3/c1-20-10-12-23(13-11-20)35-19-22(28(34-35)21-14-16-31-17-15-21)18-32-36-29(25-7-3-5-9-27(25)37(39)40)33-26-8-4-2-6-24(26)30(36)38/h2-19H,1H3/b32-18+", "smiles": "Cc1ccc(cc1)n2cc(\\C=N\\N3C(=O)c4ccccc4N=C3c5ccccc5[N+](=O)[O-])c(n2)c6ccncc6"}, {"compound_id": 3252093, "pref_name": "TETRABROMO-M-CRESOL", "inchikey": "UNPZKTDWJIQJJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Br4O/c1-2-3(8)5(10)6(11)7(12)4(2)9/h12H,1H3", "smiles": "Cc1c(Br)c(O)c(Br)c(Br)c1Br"}, {"compound_id": 3201093, "pref_name": "2-BROMO-6\u00df-FLUORO-16A,17,21-TRIHYDROXYPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 21-ACETATE", "inchikey": "XPLXQTZSCTVTKW-GTFPCPOTSA-N", "inchi": "InChI=1/C23H26BrFO6/c1-11(26)31-10-20(29)23(30)19(28)8-14-12-6-17(25)15-7-18(27)16(24)9-21(15,2)13(12)4-5-22(14,23)3/h4,7,9,12,14,17,19,28,30H,5-6,8,10H2,1-3H3", "smiles": "O=C1C=C2C(F)CC3C(=CCC4(C)C3CC(O)C4(O)C(=O)COC(=O)C)C2(C=C1Br)C"}, {"compound_id": 2127084, "pref_name": "JNJ-39393406", "inchikey": "IURMHZBQEYNQOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25)", "smiles": "CN(C)C(=O)CCn1nc(Nc2ccc3c(c2)OC(F)(F)O3)nc1-c1ccncc1"}, {"compound_id": 3200098, "pref_name": "DIOCTYL TEREPHTHALATE", "inchikey": "OEIWPNWSDYFMIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O4/c1-3-5-7-9-11-13-19-27-23(25)21-15-17-22(18-16-21)24(26)28-20-14-12-10-8-6-4-2/h15-18H,3-14,19-20H2,1-2H3", "smiles": "CCCCCCCCOC(=O)c1ccc(cc1)C(=O)OCCCCCCCC"}, {"compound_id": 3218278, "pref_name": "(S)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-1-METHYLISOQUINOLINIUM CHLORIDE", "inchikey": "UJXLTDHDLUBZBL-QRPNPIFTSA-N", "inchi": "InChI=1/C12H17NO2.ClH/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8;/h6-8,13H,4-5H2,1-3H3;1H", "smiles": "[Cl-].O(C=1C=C2C(=CC1OC)C(C)[NH2+]CC2)C"}, {"compound_id": 2324528, "pref_name": "VEMIRCOPAN", "inchikey": "OCXAGXCMZACNEC-CTWZREHQSA-N", "inchi": "InChI=1S/C29H28BrN7O3/c1-15-5-8-24(30)33-27(15)34-28(40)22-10-29(4)11-23(29)37(22)25(39)14-36-21-7-6-18(19-12-31-17(3)32-13-19)9-20(21)26(35-36)16(2)38/h5-9,12-13,22-23H,10-11,14H2,1-4H3,(H,33,34,40)/t22-,23+,29-/m0/s1", "smiles": "CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12"}, {"compound_id": 3451021, "pref_name": "DAPHNODORIN A", "inchikey": "SFIBBWQCUADULX-QHCPKHFHSA-N", "inchi": "InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)23-10-9-19-20(34)13-24-26(30(19)38-23)27(29(39-24)15-3-7-17(32)8-4-15)28(37)25-21(35)11-18(33)12-22(25)36/h1-8,11-13,23,31-36H,9-10H2/t23-/m0/s1", "smiles": "Oc1ccc(cc1)[C@@H]2CCc3c(O)cc4oc(c5ccc(O)cc5)c(C(=O)c6c(O)cc(O)cc6O)c4c3O2"}, {"compound_id": 3192859, "pref_name": "1,4-BENZENEDIAMINE, N-(4-METHOXYPHENYL)-", "inchikey": "RBLUJIWKMSZIMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O/c1-16-13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11/h2-9,15H,14H2,1H3", "smiles": "COc1ccc(Nc2ccc(N)cc2)cc1"}, {"compound_id": 3435159, "pref_name": "N4,N5-DIBUTYL-3-(PHENYLSULFONYLMETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "ZLICSFFRJAWZJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O5S/c1-3-5-12-21-19(24)17-16(14-29(26,27)15-10-8-7-9-11-15)23-28-18(17)20(25)22-13-6-4-2/h7-11H,3-6,12-14H2,1-2H3,(H,21,24)(H,22,25)", "smiles": "CCCCNC(=O)c1onc(CS(=O)(=O)c2ccccc2)c1C(=O)NCCCC"}, {"compound_id": 3427175, "pref_name": "5-(4-{3-[2-PROPYL-4-(4-TRIFLUOROMETHYL-PHENOXY)-PHENOXY]-PROPOXY}-PHENYL)-THIAZOLIDINE-2,4-DIONE ", "inchikey": "SJEIAAGTHRFNBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26F3NO5S/c1-2-4-19-17-23(37-22-11-7-20(8-12-22)28(29,30)31)13-14-24(19)36-16-3-15-35-21-9-5-18(6-10-21)25-26(33)32-27(34)38-25/h5-14,17,25H,2-4,15-16H2,1H3,(H,32,33,34)", "smiles": "CCCc1cc(Oc2ccc(cc2)C(F)(F)F)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 2323865, "pref_name": "EVOFOSFAMIDE", "inchikey": "UGJWRPJDTDGERK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6H,2-5,7H2,1H3,(H2,13,14,19)", "smiles": "Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-]"}, {"compound_id": 3427364, "pref_name": "3-METHYLADENINE", "inchikey": "FSASIHFSFGAIJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3", "smiles": "Cn1cnc(N)c2ncnc12"}, {"compound_id": 3430420, "pref_name": "HYDRAMETHYLNON", "inchikey": "IQVNEKKDSLOHHK-FNCQTZNRSA-N", "inchi": "InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+", "smiles": "CC1(C)CNC(=NN=C(\\C=C\\c2ccc(cc2)C(F)(F)F)\\C=C\\c3ccc(cc3)C(F)(F)F)NC1"}, {"compound_id": 3249477, "pref_name": "17-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)HEPTADEC-9-EN-7-OL", "inchikey": "UCTKELURUYVOGP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38N2O/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-20-21-17-18-22-20/h9,12,19,23H,2-8,10-11,13-18H2,1H3,(H,21,22)", "smiles": "OC(CC=CCCCCCCCC1=NCCN1)CCCCCC"}, {"compound_id": 2321333, "pref_name": "MK-0767", "inchikey": "ORZMUVMQJPGFOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O5/c1-29-15-7-4-12(9-16-18(27)25-19(28)30-16)8-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)", "smiles": "COc1ccc(CC2OC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1"}, {"compound_id": 3452036, "pref_name": "6-BETA-HYDROXYMASLINIC ACID", "inchikey": "PPXFJIMRYXKKLK-CRAUFVNXSA-N", "inchi": "InChI=1S/C30H48O5/c1-25(2)10-12-30(24(34)35)13-11-28(6)17(18(30)14-25)8-9-21-27(5)15-20(32)23(33)26(3,4)22(27)19(31)16-29(21,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20+,21+,22-,23-,27+,28+,29+,30-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3455854, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((6-(METHYLTHIO)PYRIDIN-2-YLOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "MVFQMEBLWPOUKK-CAPFRKAQSA-N", "inchi": "InChI=1S/C17H19N3O3S/c1-18-17(21)16(20-22-2)13-8-5-4-7-12(13)11-23-14-9-6-10-15(19-14)24-3/h4-10H,11H2,1-3H3,(H,18,21)/b20-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(SC)n2"}, {"compound_id": 3457528, "pref_name": "7-METHYL-2-(2-OXO-2H-CHROMEN-3-YL)-5H-CHROMENO[4,3-B]PYRIDIN-5-ONE", "inchikey": "IMHXKXUPILJXOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13NO4/c1-12-5-4-7-14-19-15(21(24)27-20(12)14)9-10-17(23-19)16-11-13-6-2-3-8-18(13)26-22(16)25/h2-11H,1H3", "smiles": "Cc1cccc2c1OC(=O)c3ccc(nc23)C4=Cc5ccccc5OC4=O"}, {"compound_id": 3200410, "pref_name": "AFB1EXO 8,9-EPOXIDE", "inchikey": "GACWFTLPANAFAK-GVLSTKRJSA-N", "inchi": "InChI=1S/C17H14O7/c1-21-9-4-10-14(13-8(19)5-22-17(13)23-10)15-12(9)6-2-3-7(18)11(6)16(20)24-15/h4,8,13,17,19H,2-3,5H2,1H3/t8-,13-,17+/m0/s1", "smiles": "COc1cc2c([C@@H]3[C@H](CO[C@@H]3O2)O)c2c1c1CCC(=O)c1c(=O)o2"}, {"compound_id": 3238678, "pref_name": "P-AMINOSALICYLIC ACID HYDRAZIDE", "inchikey": "FYZGXAKJVDHGDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O2/c8-4-1-2-5(6(11)3-4)7(12)10-9/h1-3,11H,8-9H2,(H,10,12)", "smiles": "c1cc(c(cc1N)O)C(=O)NN"}, {"compound_id": 3231245, "pref_name": "C3H2F5BR", "inchikey": "HKAWJXVJGNTQMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2BrF5/c4-1-2(5,6)3(7,8)9/h1H2", "smiles": "FC(F)(F)C(F)(F)CBr"}, {"compound_id": 3223480, "pref_name": "(R)-(((ALLYLOXY)CARBONYL)AMINO)(3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID", "inchikey": "XQXHWLUNAJQYRV-SNVBAGLBSA-N", "inchi": "InChI=1S/C12H12ClNO5/c1-2-5-19-12(18)14-10(11(16)17)7-3-4-9(15)8(13)6-7/h2-4,6,10,15H,1,5H2,(H,14,18)(H,16,17)/t10-/m1/s1", "smiles": "OC(=O)[C@H](NC(=O)OCC=C)c1cc(Cl)c(O)cc1"}, {"compound_id": 3426744, "pref_name": "PHILANTHOTOXIN 343", "inchikey": "DTWANULJDRVTFI-NRFANRHFSA-N", "inchi": "InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-14-4-3-13-25-15-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1", "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCN"}, {"compound_id": 3436473, "pref_name": "2-{4-[4-(2-METHOXYPHENYL)PIPERAZINE-1-YL]BUTOXY}BENZAMIDE", "inchikey": "JIFUXXVKVUKHNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N3O3/c1-27-21-11-5-3-9-19(21)25-15-13-24(14-16-25)12-6-7-17-28-20-10-4-2-8-18(20)22(23)26/h2-5,8-11H,6-7,12-17H2,1H3,(H2,23,26)", "smiles": "COc1ccccc1N2CCN(CCCCOc3ccccc3C(=O)N)CC2"}, {"compound_id": 3428620, "pref_name": "1'-BENZYL-3-METHOXYSPIRO[3,4-DIHYDRO-1H-ISOCHROMENE-1,4'-(HEXAHYDROPYRIDINE)] ", "inchikey": "POOPPNNSPMKABZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO2/c1-23-20-15-18-9-5-6-10-19(18)21(24-20)11-13-22(14-12-21)16-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3", "smiles": "COC1Cc2ccccc2C3(CCN(Cc4ccccc4)CC3)O1"}, {"compound_id": 3433272, "pref_name": "2-ETHOXYETHYL 3-((2-BROMOTHIAZOL-5-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "SHIROXFDIJHBED-ZHACJKMWSA-N", "inchi": "InChI=1S/C13H16BrN3O3S2/c1-3-19-4-5-20-12(18)10(6-15)11(21-2)16-7-9-8-17-13(14)22-9/h8,16H,3-5,7H2,1-2H3/b11-10+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cnc(Br)s1)\\SC)\\C#N"}, {"compound_id": 3447097, "pref_name": "APTENIOL B", "inchikey": "SLWZVKXLJQIUKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O6/c1-24-17-12-14(6-11-19(22)23)4-9-16(17)25-15-7-2-13(3-8-15)5-10-18(20)21/h2-4,7-9,12H,5-6,10-11H2,1H3,(H,20,21)(H,22,23)", "smiles": "COc1cc(CCC(=O)O)ccc1Oc2ccc(CCC(=O)O)cc2"}, {"compound_id": 3198411, "pref_name": "4'-SULFAMYLACETANILIDE", "inchikey": "PKOFBDHYTMYVGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)N"}, {"compound_id": 3255604, "pref_name": "DIHYDROLIPOAMIDE", "inchikey": "VLYUGYAKYZETRF-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1", "smiles": "NC(=O)CCCC[C@@H](S)CCS"}, {"compound_id": 3219798, "pref_name": "1,10-PHENANTHROLINE, 5,6-DIMETHYL-", "inchikey": "BRPQDJPJBCQFSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2/c1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13/h3-8H,1-2H3", "smiles": "Cc1c2cccnc2c2ncccc2c1C"}, {"compound_id": 3217810, "pref_name": "C.I. PIGMENT VIOLET 37", "inchikey": "SPJYXNHHZOGJIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H38N6O8/c1-5-51-29-17-27-31(19-25(29)45-39(49)23-13-9-7-10-14-23)53-37-34(42-22(4)48)36-38(33(35(37)43-27)41-21(3)47)54-32-20-26(30(52-6-2)18-28(32)44-36)46-40(50)24-15-11-8-12-16-24/h7-20,33-34,37-38H,5-6H2,1-4H3,(H,41,47)(H,42,48)(H,45,49)(H,46,50)", "smiles": "CCOC1=CC2=C(OC3C(N=C(C)O)C4=NC5=C(OC4C(N=C(C)O)C3=N2)C=C(N=C(O)C2=CC=CC=C2)C(OCC)=C5)C=C1N=C(O)C1=CC=CC=C1"}, {"compound_id": 3226191, "pref_name": "C16 ALCOHOL, PREDOMINATELY LINEAR 21 EO", "inchikey": "LHBDBXSBQCGNOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C58H118O22/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-60-19-21-62-23-25-64-27-29-66-31-33-68-35-37-70-39-41-72-43-45-74-47-49-76-51-53-78-55-57-80-58-56-79-54-52-77-50-48-75-46-44-73-42-40-71-38-36-69-34-32-67-30-28-65-26-24-63-22-20-61-18-16-59/h59H,2-58H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3210172, "pref_name": "METHYL 5-SULFAMOYL-O-ANISATE", "inchikey": "MKDYDRQLKPGNNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO5S/c1-14-8-4-3-6(16(10,12)13)5-7(8)9(11)15-2/h3-5H,1-2H3,(H2,10,12,13)", "smiles": "COC(=O)c1cc(ccc1OC)S(=O)(=O)N"}, {"compound_id": 2134197, "pref_name": "ASOPRISNIL", "inchikey": "GJMNAFGEUJBOCE-MEQIQULJSA-N", "inchi": "InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1", "smiles": "COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)C[C@@]21C"}, {"compound_id": 3254895, "pref_name": "FENPYRAZAMINE", "inchikey": "UTOHZQYBSYOOGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3", "smiles": "CC(C)n1n(C(=O)SCC=C)c(N)c(-c2ccccc2C)c1=O"}, {"compound_id": 3241309, "pref_name": "ARAPROFEN", "inchikey": "YYPDYJQOBSZWHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO4/c1-10(15(18)19)11-6-8-12(9-7-11)17-14-5-3-2-4-13(14)16(20)21/h2-10,17H,1H3,(H,18,19)(H,20,21)", "smiles": "CC(C(O)=O)c1ccc(Nc2ccccc2C(O)=O)cc1"}, {"compound_id": 3237257, "pref_name": "CARD-20(22)-ENOLIDE, 3-[(O-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL-(1?4)-O-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL-(1?4)-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL)OXY]-14-HYDROXY-, MONOACETATE, (3\u00df,5\u00df)-", "inchikey": "YTOYNGLDTBVTJA-MLRICCPWSA-N", "inchi": "InChI=1S/C43H66O14/c1-21-38(48)31(45)17-35(51-21)56-33-19-37(53-23(3)40(33)57-36-18-32(46)39(22(2)52-36)54-24(4)44)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35-,36-,37-,38-,39-,40-,41+,42-,43?/m1/s1", "smiles": "C[C@H]1O[C@@H](C[C@H](O)[C@@H]1O)O[C@H]2C[C@H](O[C@H](C)[C@H]2O[C@@H]3C[C@H](O)[C@H](OC(C)=O)[C@@H](C)O3)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CCC67O)C8=CC(=O)OC8)C4"}, {"compound_id": 3247610, "pref_name": "2-BUTYL-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "DLKDEVCJRCPTLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,2-3,8H2,1H3", "smiles": "CCCCN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3217437, "pref_name": "3-FURANCARBOXYLIC ACID, 5-(PHENYLMETHYL)-, ETHYL ESTER", "inchikey": "XEMLEMIOCGLVMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O3/c1-2-16-14(15)12-9-13(17-10-12)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3", "smiles": "CCOC(=O)c1coc(Cc2ccccc2)c1"}, {"compound_id": 2125618, "pref_name": "ZALCITABINE", "inchikey": "WREGKURFCTUGRC-POYBYMJQSA-N", "inchi": "InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1", "smiles": "Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1"}, {"compound_id": 3441639, "pref_name": "2-(1-(4-CHLOROPHENYL)-5-PROPYL-1H-PYRAZOL-4-YL)-5-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,3,4-OXADIAZOLE", "inchikey": "GEUKSJDOCULKEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN6OS/c1-3-4-14-13(9-19-24(14)12-7-5-11(18)6-8-12)16-21-22-17(25-16)15-10(2)20-23-26-15/h5-9H,3-4H2,1-2H3", "smiles": "CCCc1c(cnn1c2ccc(Cl)cc2)c3oc(nn3)c4snnc4C"}, {"compound_id": 2320498, "pref_name": "DELAPRIL", "inchikey": "WOUOLAUOZXOLJQ-MBSDFSHPSA-N", "inchi": "InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/t18-,23-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1"}, {"compound_id": 3258755, "pref_name": "SODIUM 4-VINYLBENZENESULFONATE", "inchikey": "XFTALRAZSCGSKN-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H8O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-6H,1H2,(H,9,10,11)", "smiles": "[Na+].[O-]S(=O)(=O)c1ccc(C=C)cc1"}, {"compound_id": 3437110, "pref_name": "REL-(2S,3R,4S,5S)-ETHYL 3-(2,2-DIMETHYLCHROMAN-6-YL)-4-NITRO-5-PHENYLPYRROLIDINE-2-CARBOXYLATE", "inchikey": "JQWLRZXOEJNCRH-MLNNCEHLSA-N", "inchi": "InChI=1S/C24H28N2O5/c1-4-30-23(27)21-19(17-10-11-18-16(14-17)12-13-24(2,3)31-18)22(26(28)29)20(25-21)15-8-6-5-7-9-15/h5-11,14,19-22,25H,4,12-13H2,1-3H3/t19-,20+,21+,22+/m1/s1", "smiles": "CCOC(=O)[C@H]1N[C@H]([C@H]([C@@H]1c2ccc3OC(C)(C)CCc3c2)[N+](=O)[O-])c4ccccc4"}, {"compound_id": 3429323, "pref_name": "DLETA-LAC-ACETOGENIN", "inchikey": "AUCMVFPGZUARCL-VHNXJUCRSA-N", "inchi": "InChI=1S/C30H58O4/c1-3-5-7-9-11-13-15-17-19-25(31)27-21-23-29(33-27)30-24-22-28(34-30)26(32)20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3/t25-,26-,27-,28-,29-,30-/m1/s1", "smiles": "CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCC"}, {"compound_id": 3260893, "pref_name": "9H-FLUORENE-9-CARBOXYLIC ACID", "inchikey": "DNVJGJUGFFYUPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2/c15-14(16)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H,(H,15,16)", "smiles": "OC(=O)C1c2ccccc2c2c1cccc2"}, {"compound_id": 2126776, "pref_name": "FOSINOPRIL", "inchikey": "BIDNLKIUORFRQP-XYGFDPSESA-N", "inchi": "InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39-/m1/s1", "smiles": "CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C"}, {"compound_id": 3208252, "pref_name": "MONOXERUTIN", "inchikey": "MBHXKZDTQCSVPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-15(33)7-12(41-5-4-30)8-16(18)44-26(27)11-2-3-13(31)14(32)6-11/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3", "smiles": "CC1OC(OCC2OC(Oc3c(oc4cc(OCCO)cc(O)c4c3=O)-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C(O)C1O"}, {"compound_id": 3428174, "pref_name": "2-[3,4-DIHYDROXY-5-(3-METHYL-BUT-2-ENYL)-PHENYL]-8-(1,1-DIMETHYL-ALLYL)-3,5,7-TRIHYDROXY-CHROMEN-4-ONE ", "inchikey": "XCKYBRFHABGHMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26O7/c1-6-25(4,5)19-16(27)11-15(26)18-21(30)22(31)23(32-24(18)19)14-9-13(8-7-12(2)3)20(29)17(28)10-14/h6-7,9-11,26-29,31H,1,8H2,2-5H3", "smiles": "CC(=CCc1cc(cc(O)c1O)C2=C(O)C(=O)c3c(O)cc(O)c(c3O2)C(C)(C)C=C)C"}, {"compound_id": 2320550, "pref_name": "DIPHEMANIL", "inchikey": "LCTZPQRFOZKZNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1", "smiles": "C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1"}, {"compound_id": 3427076, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-PROPYL-3H-IMIDAZO[4,5-C]PYRIDIN-4(5H)-ONE ", "inchikey": "JASVAUNATQDFDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N7O/c1-2-5-20-25-19-12-13-24-23(31)21(19)30(20)14-15-8-10-16(11-9-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-4,6-13H,2,5,14H2,1H3,(H,24,31)(H,26,27,28,29)", "smiles": "CCCc1nc2ccnc(O)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3247461, "pref_name": "2-THENOYL PEROXIDE", "inchikey": "UGAYSOYUISAMLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O4S2/c11-9(7-3-1-5-15-7)13-14-10(12)8-4-2-6-16-8/h1-6H", "smiles": "O=C(OOC(=O)c1cccs1)c1cccs1"}, {"compound_id": 3252738, "pref_name": "RPA 410193", "inchikey": "KTUBSXMBPVHJQY-INIZCTEOSA-N", "smiles": "C[C@]1(NC(=O)N(Nc2ccccc2)C1=O)c1ccccc1"}, {"compound_id": 3200428, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-(4-METHOXYPHENYL)-4-[(4-METHYLPHENYL)AZO]-", "inchikey": "UWMSGQGNEWJUMM-UHFFFAOYSA-N", "inchi": "InChI=1/C25H21N3O3/c1-16-7-9-19(10-8-16)27-28-23-21-6-4-3-5-17(21)15-22(24(23)29)25(30)26-18-11-13-20(31-2)14-12-18/h3-15,29H,1-2H3,(H,26,30)", "smiles": "O=C(NC1=CC=C(OC)C=C1)C2=CC=3C=CC=CC3C(N=NC4=CC=C(C=C4)C)=C2O"}, {"compound_id": 3226870, "pref_name": "C18 ALKYL AMIDOPROPYL AMINE OXIDE", "inchikey": "DJURWBCRROPFRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)23-20-18-21-24-26/h2-21,24H2,1H3,(H,23,25)", "smiles": "[O-][N+]([H])([H])CCCNC(CCCCCCCCCCCCCCCCCC)=O"}, {"compound_id": 3445090, "pref_name": "(-)-METHYL SHIKIMATE", "inchikey": "MTZZIRVSGBFESI-NJUXHZRNSA-N", "inchi": "InChI=1S/C9H14O4/c1-5-3-6(9(12)13-2)4-7(10)8(5)11/h4-5,7-8,10-11H,3H2,1-2H3/t5-,7-,8+/m1/s1", "smiles": "COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](C)C1"}, {"compound_id": 3221641, "pref_name": "DELELATINE", "inchikey": "RLBOHEVJVBXZQZ-AXCJZLSHSA-N", "inchi": "InChI=1S/C24H37NO6/c1-5-25-10-21(2)7-6-15(29-4)23-13-8-12-14(28-3)9-22(16(13)17(12)26)24(20(23)25,31-11-30-22)19(27)18(21)23/h12-20,26-27H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22-,23+,24-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7O)OC)OCO5)O)OC)C"}, {"compound_id": 3197779, "pref_name": "1-(6-NITRO-1,3-BENZODIOXOL-5-YL)ETHAN-1-ONE", "inchikey": "BQONDGIXVHVIIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO5/c1-5(11)6-2-8-9(15-4-14-8)3-7(6)10(12)13/h2-3H,4H2,1H3", "smiles": "CC(=O)c1cc2c(OCO2)cc1[N+](=O)[O-]"}, {"compound_id": 3202048, "pref_name": "ENTECAVIR", "inchikey": "QDGZDCVAUDNJFG-PPSBICQBSA-N", "inchi": "InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7?,8-/m0/s1", "smiles": "Nc1nc(=O)c2ncn(C3C[C@H](O)[C@@H](CO)C3=C)c2[nH]1"}, {"compound_id": 2127859, "pref_name": "PIXANTRONE DIMALEATE", "inchikey": "SVAGFBGXEWPNJC-SPIKMXEPSA-N", "inchi": "InChI=1S/C17H19N5O2.2C4H4O4/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24;2*5-3(6)1-2-4(7)8/h1-3,6,9,21-22H,4-5,7-8,18-19H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-", "smiles": "NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 2123566, "pref_name": "CYSTEAMINE HYDROCHLORIDE", "inchikey": "OGMADIBCHLQMIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NS.ClH/c3-1-2-4;/h4H,1-3H2;1H", "smiles": "Cl.NCCS"}, {"compound_id": 3217754, "pref_name": "BUTACONAZOLE", "inchikey": "SWLMUYACZKCSHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2", "smiles": "Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1"}, {"compound_id": 3195280, "pref_name": "PHTHALIC ACID, DI-C8-10-ALKYL ESTERS", "inchikey": "ZKHMKHBSASMXEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H40O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-14-18-22(23)24(26)28-20-16-12-10-8-6-4-2/h14-15,18-19H,3-13,16-17,20-21H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC"}, {"compound_id": 3440742, "pref_name": "4-ETHYL-BENZENESULFONIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "QNNLWFUEOOYWGR-PIVNMMCNSA-N", "inchi": "InChI=1S/C29H28O9S/c1-4-16-5-7-20(8-6-16)39(31,32)38-28-24(33-2)11-18(12-25(28)34-3)26-21-13-23-22(36-15-37-23)10-17(21)9-19-14-35-29(30)27(19)26/h5-8,10-13,19,26-27H,4,9,14-15H2,1-3H3/t19-,26+,27-/m0/s1", "smiles": "CCc1ccc(cc1)S(=O)(=O)Oc2c(OC)cc(cc2OC)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3441511, "pref_name": "2,5-BIS(1-PHENYLETHYLAMINO)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "QVLDVRKHVHOSLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O2/c1-15(17-9-5-3-6-10-17)23-19-13-22(26)20(14-21(19)25)24-16(2)18-11-7-4-8-12-18/h3-16,23-24H,1-2H3", "smiles": "CC(NC1=CC(=O)C(=CC1=O)NC(C)c2ccccc2)c3ccccc3"}, {"compound_id": 3260917, "pref_name": "O-PHENETHYLBENZOIC ACID", "inchikey": "IOHPVZBSOKLVMN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)", "smiles": "O=C(O)C=1C=CC=CC1CCC=2C=CC=CC2"}, {"compound_id": 3433588, "pref_name": "S-5-(1,3-DIOXOISOINDOLIN-2-YL)-6-FLUOROBENZO[D]THIAZOL-2-YL O-ETHYL CARBONOTHIOATE", "inchikey": "HRIPASRKSCHUCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11FN2O4S2/c1-2-25-18(24)27-17-20-12-8-13(11(19)7-14(12)26-17)21-15(22)9-5-3-4-6-10(9)16(21)23/h3-8H,2H2,1H3", "smiles": "CCOC(=O)Sc1nc2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2s1"}, {"compound_id": 3247343, "pref_name": "AZINPHOS-ETHYL", "inchikey": "RQVGAIADHNPSME-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3", "smiles": "CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O"}, {"compound_id": 3440274, "pref_name": "3-METHOXY-2-[2-(3-METHYL-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOL-6-YLSULFANYLMETHYL)-PHENYL]ACRYLIC ACID METHYL ESTER", "inchikey": "RGLPWTIGMZTUCV-MDWZMJQESA-N", "inchi": "InChI=1S/C16H16N4O3S2/c1-10-17-18-15-20(10)19-16(25-15)24-9-11-6-4-5-7-12(11)13(8-22-2)14(21)23-3/h4-8H,9H2,1-3H3/b13-8+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CSc2nn3c(C)nnc3s2"}, {"compound_id": 3255965, "pref_name": "4-HYDROXY-2,3,6-TRIMETHYLPHENYL ACETATE", "inchikey": "JFNARRJEBQBMJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-6-5-10(13)7(2)8(3)11(6)14-9(4)12/h5,13H,1-4H3", "smiles": "CC(=O)Oc1c(C)c(C)c(O)cc1C"}, {"compound_id": 2323968, "pref_name": "CEPHALEXIN", "inchikey": "AVGYWQBCYZHHPN-CYJZLJNKSA-N", "inchi": "InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1", "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.O"}, {"compound_id": 3196814, "pref_name": "2,3-DIHEXYLOXIRANE", "inchikey": "NAPIHVDJYKONON-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O/c1-3-5-7-9-11-13-14(15-13)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3", "smiles": "O1C(CCCCCC)C1CCCCCC"}, {"compound_id": 3443528, "pref_name": "2,3,5-TRICHLORO-6-METHOXYBENZOIC ACID", "inchikey": "WCLDITPGPXSPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl3O3/c1-14-7-4(10)2-3(9)6(11)5(7)8(12)13/h2H,1H3,(H,12,13)", "smiles": "COc1c(Cl)cc(Cl)c(Cl)c1C(=O)O"}, {"compound_id": 3254386, "pref_name": "HEX-3-ENYL ISOVALERATE", "inchikey": "AIQLNKITFBJPFO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3", "smiles": "CCC=CCCOC(=O)CC(C)C"}, {"compound_id": 3240005, "pref_name": "CADMIUM CHLORIDE", "inchikey": "YKYOUMDCQGMQQO-UHFFFAOYSA-L", "inchi": "InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].[Cd++]"}, {"compound_id": 3212031, "pref_name": "ERYTHROMYCIN C", "inchikey": "MWFRKHPRXPSWNT-QNPWSHAKSA-N", "inchi": "InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1", "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O"}, {"compound_id": 3442474, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-ETHOXY-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "BIXQYNLPUJEWLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN4O3/c1-2-23-14-6-4-12(20(21)22)15-18(7-8-19(14)15)10-11-3-5-13(16)17-9-11/h3,5,9,14H,2,4,6-8,10H2,1H3", "smiles": "CCOC1CCC(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3460549, "pref_name": "ACETIC ACID 6-[4-ACETYL-5-(2-NITROPHENYL)-4,5-DIHYDRO-[1,3,4]OXADIAZOL-2-YL]-3,4-DIPHENYLTHIENO[2,3-C]PYRIDAZIN-5-YL ESTER", "inchikey": "RISBMRQNJJWWEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H21N5O6S/c1-17(36)34-30(21-15-9-10-16-22(21)35(38)39)41-28(33-34)27-26(40-18(2)37)24-23(19-11-5-3-6-12-19)25(31-32-29(24)42-27)20-13-7-4-8-14-20/h3-16,30H,1-2H3", "smiles": "CC(=O)Oc1c(sc2nnc(c3ccccc3)c(c4ccccc4)c12)C5=NN(C(O5)c6ccccc6[N+](=O)[O-])C(=O)C"}, {"compound_id": 3235600, "pref_name": "2-((5-((1-AMINO-9,10-DIOXO-4-ANTHRYL)AMINO)-2-METHOXYPHENYL)SULPHONYL)ETHYL HYDROGEN SULPHATE", "inchikey": "XDPWPTVQRHDJAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O9S2/c1-33-18-9-6-13(12-19(18)35(28,29)11-10-34-36(30,31)32)25-17-8-7-16(24)20-21(17)23(27)15-5-3-2-4-14(15)22(20)26/h2-9,12,25H,10-11,24H2,1H3,(H,30,31,32)", "smiles": "COc1c(cc(Nc2c3C(=O)c4ccccc4C(=O)c3c(N)cc2)cc1)S(=O)(=O)CCOS(=O)(=O)O"}, {"compound_id": 3222909, "pref_name": "ETHYL (2R)-2-HYDROXY-4-PHENYLBUTANOATE", "inchikey": "ZJYKSSGYDPNKQS-LLVKDONJSA-N", "inchi": "InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1", "smiles": "CCOC(=O)[C@H](O)CCc1ccccc1"}, {"compound_id": 3219710, "pref_name": "OMONASTEINE", "inchikey": "JZKHUBWXBZINMO-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9NO2S/c7-5(8)4-1-2-9-3-6-4/h4,6H,1-3H2,(H,7,8)", "smiles": "O=C(O)C1NCSCC1"}, {"compound_id": 3200751, "pref_name": "1-METHOXY-2-PROPYLAMINE", "inchikey": "NXMXETCTWNXSFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3", "smiles": "COCC(C)N"}, {"compound_id": 3194222, "pref_name": "2,4-DIMETHYL-2-(PHENYLAZO)VALERONITRILE", "inchikey": "JAENQWGSDBWVSP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17N3/c1-11(2)9-13(3,10-14)16-15-12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3", "smiles": "N#CC(N=NC=1C=CC=CC1)(C)CC(C)C"}, {"compound_id": 3209099, "pref_name": "[4-(2,6,7-TRIHYDROXY-3-OXO-3H-XANTHENYL)PHENYL]DIMETHYLAMMONIUM HYDROGEN SULPHATE", "inchikey": "YVJPXJIYDRZLQC-UHFFFAOYSA-M", "inchi": "InChI=1/C21H17NO5.H2O4S/c1-22(2)13-5-3-11(4-6-13)20-14-7-12-8-15(23)16(24)9-18(12)27-19(14)10-17(25)21(20)26;1-5(2,3)4/h3-10,23-24,26H,1-2H3;(H2,1,2,3,4)/p-1", "smiles": "O=C1C=C2OC=3C=C(O)C(O)=CC3C=C2C(C=4C=CC(=CC4)[NH+](C)C)=C1O.O=S(=O)([O-])[O-]"}, {"compound_id": 3446349, "pref_name": "1-BENZYL-5-HYDROXY-5-(2-IMIDAZOL-1-YL-ETHYL)-3,4-DIMETHOXY-1,5-DIHYDROPYRROL-ONE", "inchikey": "UNSLWSGQZVHUAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O4/c1-24-15-16(25-2)18(23,8-10-20-11-9-19-13-20)21(17(15)22)12-14-6-4-3-5-7-14/h3-7,9,11,13,23H,8,10,12H2,1-2H3", "smiles": "COC1=C(OC)C(O)(CCn2ccnc2)N(Cc3ccccc3)C1=O"}, {"compound_id": 3446938, "pref_name": "N-(4-CHLOROPHENOXY)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "ICSSBWAACCVSOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClF3N3O3/c1-26-10-16(17(27)25-29-15-7-5-14(20)6-8-15)18(24-26)28-11-12-3-2-4-13(9-12)19(21,22)23/h2-10H,11H2,1H3,(H,25,27)", "smiles": "Cn1cc(C(=O)NOc2ccc(Cl)cc2)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3213005, "pref_name": "SULFUR", "inchikey": "MXSXORMVOPGRGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O2S4/c1-18(2,3)21(26-16-19-10-6-4-5-7-13(10)24-16)27-17-20-11-8-9-12(22)14(23)15(11)25-17/h4-9,22-23H,1-3H3", "smiles": "CC(C)(C)N(Sc1nc2ccccc2s1)Sc1nc2ccc(O)c(O)c2s1"}, {"compound_id": 3245026, "pref_name": "CLOGESTONE", "inchikey": "WZTUZRFSDWXDRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,13-16,24-25H,4-9H2,1-3H3", "smiles": "CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3450575, "pref_name": "2-(4-CHLORO-5-CYCLOPENTYLOXY-2-FLUORO-PHENYL)-1,1-DIOXO-1,2,4,5,6,7-HEXAHYDRO-1LAMBDA*6*-BENZO[D]ISOTHIAZOL-3-ONE", "inchikey": "OUEYKILQBVVORR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClFNO4S/c19-13-9-14(20)15(10-16(13)25-11-5-1-2-6-11)21-18(22)12-7-3-4-8-17(12)26(21,23)24/h9-11H,1-8H2", "smiles": "Fc1cc(Cl)c(OC2CCCC2)cc1N3C(=O)C4=C(CCCC4)S3(=O)=O"}, {"compound_id": 3247403, "pref_name": "SUCCINYLADENOSINE", "inchikey": "VKGZCEJTCKHMRL-MDBUBQOGSA-N", "inchi": "InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13-/m0/s1", "smiles": "OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@@H](CC(O)=O)C(O)=O)ncnc23"}, {"compound_id": 3206444, "pref_name": "DIRECT BLACK 51", "inchikey": "VBAWUHDHVNGQBQ-GEZFLYMTSA-N", "inchi": "InChI=1S/C27H19N5O7S.2Na/c28-15-6-5-14-11-24(40(37,38)39)25(26(34)19(14)12-15)32-31-22-9-8-21(17-3-1-2-4-18(17)22)30-29-16-7-10-23(33)20(13-16)27(35)36;;/h1-13,30-31H,28H2,(H,35,36)(H,37,38,39);;/q;2*+1/p-2/b29-16+,32-25-;;", "smiles": "[Na+].[Na+].Nc1ccc2C=C(/C(=N/Nc3ccc(NN=C4C=CC(=O)C(=C4)C([O-])=O)c5ccccc35)C(=O)c2c1)[S]([O-])(=O)=O"}, {"compound_id": 2123894, "pref_name": "ESTRADIOL VALERATE", "inchikey": "RSEPBGGWRJCQGY-RBRWEJTLSA-N", "inchi": "InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1", "smiles": "CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C"}, {"compound_id": 3439932, "pref_name": "N-(3-HYDROXYPROPYL)STEARAMIDE", "inchikey": "GTBODJTVLNPEEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)22-19-17-20-23/h23H,2-20H2,1H3,(H,22,24)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCO"}, {"compound_id": 3447705, "pref_name": "BUTYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-4-FLUOROBENZOATE", "inchikey": "OJGKUFOCLNFUAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClFNO4/c1-2-3-8-26-19(25)13-9-16(15(21)10-14(13)20)22-17(23)11-6-4-5-7-12(11)18(22)24/h9-10H,2-8H2,1H3", "smiles": "CCCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl"}, {"compound_id": 3446322, "pref_name": "N-(PHENYLCARBAMOYL)-4-(3-(THIOPHEN-2-YL)INDENO[1,2-C]PYRAZOL-2(4H)-YL)BENZENESULFONAMIDE", "inchikey": "APAXIOIBXNLKJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20N4O3S2/c32-27(28-19-8-2-1-3-9-19)30-36(33,34)21-14-12-20(13-15-21)31-26(24-11-6-16-35-24)23-17-18-7-4-5-10-22(18)25(23)29-31/h1-16H,17H2,(H2,28,30,32)", "smiles": "O=C(Nc1ccccc1)NS(=O)(=O)c2ccc(cc2)n3nc4c(Cc5ccccc45)c3c6cccs6"}, {"compound_id": 3259647, "pref_name": "1,5-NAPHTHALENEDISULFONIC ACID, 3-AMINO-", "inchikey": "MTJGVAJYTOXFJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO6S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)", "smiles": "Nc1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3246856, "pref_name": "1,1'-OXYBIS(4-FLUOROBENZENE)", "inchikey": "UUKHFGSOCZLVJO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8F2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H", "smiles": "FC1=CC=C(OC2=CC=C(F)C=C2)C=C1"}, {"compound_id": 3214701, "pref_name": "4-((3-AMINO-4-METHYLPHENYL)METHYL)BENZENE-1,3-DIAMINE", "inchikey": "KMTUQVMVPGNEBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3/c1-9-2-3-10(7-13(9)16)6-11-4-5-12(15)8-14(11)17/h2-5,7-8H,6,15-17H2,1H3", "smiles": "Cc1c(N)cc(Cc2c(N)cc(N)cc2)cc1"}, {"compound_id": 3222806, "pref_name": "1,3-NAPHTHALENEDISULFONIC ACID, 7-AMINO-", "inchikey": "CMOLPZZVECHXKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO6S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)", "smiles": "Nc1cc2c(cc(cc2cc1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3229318, "pref_name": "5-METHOXY-O-TOLUIDINE", "inchikey": "RPJXLEZOFUNGNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-6-3-4-7(10-2)5-8(6)9/h3-5H,9H2,1-2H3", "smiles": "COc1cc(N)c(C)cc1"}, {"compound_id": 3237776, "pref_name": "1,2-EPOXYOCTAHYDROPENTALENE", "inchikey": "WMSIDAPKDOLAKY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O/c1-2-5-4-7-8(9-7)6(5)3-1/h5-8H,1-4H2", "smiles": "O1C2CC3CCCC3C12"}, {"compound_id": 3198615, "pref_name": "1,3-DI(4-IMIDAZOLINOPHENOXYL)PROPANE", "inchikey": "PSXUKPCAIKETHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O2/c1(14-26-18-6-2-16(3-7-18)20-22-10-11-23-20)15-27-19-8-4-17(5-9-19)21-24-12-13-25-21/h2-9H,1,10-15H2,(H,22,23)(H,24,25)", "smiles": "C(COc1ccc(cc1)C2=NCCN2)COc3ccc(cc3)C4=NCCN4"}, {"compound_id": 3240318, "pref_name": "CHLORPROCARB", "inchikey": "JGNLKFYGXRGIMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O4/c1-3-4-8-14-12(16)19-11-7-5-6-10(9-11)15-13(17)18-2/h5-7,9H,3-4,8H2,1-2H3,(H,14,16)(H,15,17)", "smiles": "CCCCNC(=O)OC1=CC=CC(NC(=O)OC)=C1"}, {"compound_id": 3216307, "pref_name": "2,4-XYLYLOXYACETIC ACID", "inchikey": "XRTZHWXWLUGOAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7-3-4-9(8(2)5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)", "smiles": "Cc1cc(C)c(OCC(=O)O)cc1"}, {"compound_id": 3432806, "pref_name": "RAC-5-ACETYL-2-ISOPROPENYL-2,3-DIHYDROBENZOFURAN ", "inchikey": "UVYUUQGGBNKRFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3", "smiles": "CC(=C)C1Cc2cc(ccc2O1)C(=O)C"}, {"compound_id": 3205190, "pref_name": "2,4,6-TRICHLOROPHENYL 5-OXO-L-PROLINATE", "inchikey": "AXAMGQGRJNJYQZ-QMMMGPOBSA-N", "inchi": "InChI=1/C11H8Cl3NO3/c12-5-3-6(13)10(7(14)4-5)18-11(17)8-1-2-9(16)15-8/h3-4,8H,1-2H2,(H,15,16)", "smiles": "O=C(OC=1C(Cl)=CC(Cl)=CC1Cl)C2NC(=O)CC2"}, {"compound_id": 3199420, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYL ESTER", "inchikey": "RMLRKDHXZUVGCH-KTKRTIGZSA-N", "inchi": "InChI=1S/C24H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-22-28-21-20-27-19-18-25/h9-10,25H,2-8,11-23H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCCOCCOCCO"}, {"compound_id": 3248498, "pref_name": "1-(METHYLAMINO)ANTHRAQUINONE", "inchikey": "SVTDYSXXLJYUTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO2/c1-16-12-8-4-7-11-13(12)15(18)10-6-3-2-5-9(10)14(11)17/h2-8,16H,1H3", "smiles": "CNc1c2C(=O)c3c(cccc3)C(=O)c2ccc1"}, {"compound_id": 3211628, "pref_name": "N-[2-(3-ACETYL-5-NITROTHIOPHEN-2-YLAZO)-5-DIETHYLAMINOPHENYL]ACETAMIDE", "inchikey": "RFZHYTGMDJEVDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5O4S/c1-5-22(6-2)13-7-8-15(16(9-13)19-12(4)25)20-21-18-14(11(3)24)10-17(28-18)23(26)27/h7-10H,5-6H2,1-4H3,(H,19,25)", "smiles": "CCN(CC)c1ccc(N=Nc2sc(cc2C(C)=O)[N+]([O-])=O)c(NC(C)=O)c1"}, {"compound_id": 3448552, "pref_name": "3,4-DIMETHYL-1-(2,3,4-TRIFLUOROPHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "OCKSYACEUYNCBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8F3NO2/c1-5-6(2)12(18)16(11(5)17)8-4-3-7(13)9(14)10(8)15/h3-4H,1-2H3", "smiles": "CC1=C(C)C(=O)N(C1=O)c2ccc(F)c(F)c2F"}, {"compound_id": 3197557, "pref_name": "M1", "inchikey": "LIDZWACDVHJFLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6O3/c1-16(32)6-11-22-26-25(13-12-19(33)14-25)24(34)31(22)15-17-7-9-18(10-8-17)20-4-2-3-5-21(20)23-27-29-30-28-23/h2-5,7-10,16,19,32-33H,6,11-15H2,1H3,(H,27,28,29,30)", "smiles": "CC(CCC1=NC2(CCC(C2)O)C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)O"}, {"compound_id": 3447663, "pref_name": "3-(4-ACETOXY-3-(3-METHYLBUT-2-ENYL)PHENYL)ACRYLIC ACID", "inchikey": "HZLABQIGSINVSS-RMKNXTFCSA-N", "inchi": "InChI=1S/C16H18O4/c1-11(2)4-7-14-10-13(6-9-16(18)19)5-8-15(14)20-12(3)17/h4-6,8-10H,7H2,1-3H3,(H,18,19)/b9-6+", "smiles": "CC(=CCc1cc(\\C=C\\C(=O)O)ccc1OC(=O)C)C"}, {"compound_id": 3232889, "pref_name": "1,3,5-TRIAZINE, 2-METHYL-4,6-BIS(TRICHLOROMETHYL)-", "inchikey": "LETDRANQSOEVCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl6N3/c1-2-13-3(5(7,8)9)15-4(14-2)6(10,11)12/h1H3", "smiles": "Cc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3428188, "pref_name": "BUT-2-YNOIC ACID [4-(3-BROMO-PHENYLAMINO)-3-CYANO-7-METHOXY-QUINOLIN-6-YL]-AMIDE ", "inchikey": "PLQLHGCLAWKBJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15BrN4O2/c1-3-5-20(27)26-18-9-16-17(10-19(18)28-2)24-12-13(11-23)21(16)25-15-7-4-6-14(22)8-15/h4,6-10,12H,1-2H3,(H,24,25)(H,26,27)", "smiles": "COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)C#CC"}, {"compound_id": 3229245, "pref_name": "ACETOSYRINGONE", "inchikey": "OJOBTAOGJIWAGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3", "smiles": "C1=C(C=C(C(=C1OC)O)OC)C(C)=O"}, {"compound_id": 3453694, "pref_name": "2-(5,7-DIFLUORO-1H-INDOL-3-YL)-2-METHYLPROPANOIC ACID", "inchikey": "HEXZERJMHSJOKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11F2NO2/c1-12(2,11(16)17)8-5-15-10-7(8)3-6(13)4-9(10)14/h3-5,15H,1-2H3,(H,16,17)", "smiles": "CC(C)(C(=O)O)c1c[nH]c2c(F)cc(F)cc12"}, {"compound_id": 3458018, "pref_name": "6-(6-METHOXY-2H-1,3-BENZOXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "CHVXHHMDSWOANB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19NO4/c1-27-22-9-5-8-17-14-25(15-28-24(17)22)18-10-11-21-19(12-18)20(26)13-23(29-21)16-6-3-2-4-7-16/h2-13H,14-15H2,1H3", "smiles": "COc1cccc2CN(COc12)c3ccc4OC(=CC(=O)c4c3)c5ccccc5"}, {"compound_id": 3456459, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-METHYL-7-NITRO-2,3,5,6-TETRAHYDRO-1HPYRROLO[1,2-A]IMIDAZOLE-5,6-DIOL", "inchikey": "LGWYUUYJKRTMFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN4O4/c1-13(20)11(19)10(18(21)22)12-16(4-5-17(12)13)7-8-2-3-9(14)15-6-8/h2-3,6,11,19-20H,4-5,7H2,1H3", "smiles": "CC1(O)C(O)C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3253932, "pref_name": "DAZMEGREL", "inchikey": "DEQLGSOHGTZKFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O2/c1-12-14(10-18-9-7-17-11-18)13-4-2-3-5-15(13)19(12)8-6-16(20)21/h2-5,7,9,11H,6,8,10H2,1H3,(H,20,21)", "smiles": "Cc1n(CCC(O)=O)c2ccccc2c1Cn3ccnc3"}, {"compound_id": 3200381, "pref_name": "DISODIUM 4-[[2,4-DIHYDROXY-5-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]PHENYL]AZO]BENZENESULPHONATE", "inchikey": "KIQNBRVSQLGMGA-UHFFFAOYSA-L", "inchi": "InChI=1/C24H18N6O8S2.2Na/c31-23-14-24(32)22(30-28-18-7-11-20(12-8-18)40(36,37)38)13-21(23)29-27-16-3-1-15(2-4-16)25-26-17-5-9-19(10-6-17)39(33,34)35;;/h1-14,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC=3C=C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])C(O)=CC3O)C=C2)C=C1"}, {"compound_id": 3433965, "pref_name": "(DIETHYL PHOSPHORIC)-N'-(2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZONIC ANHYDRIDE", "inchikey": "CHALWTMFQATREJ-QOCHGBHMSA-N", "inchi": "InChI=1S/C19H20N3O5P/c1-3-25-28(24,26-4-2)27-19(14-10-6-5-7-11-14)22-21-17-15-12-8-9-13-16(15)20-18(17)23/h5-13H,3-4H2,1-2H3,(H,20,21,23)/b22-19-", "smiles": "CCOP(=O)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\c3ccccc3"}, {"compound_id": 3229534, "pref_name": "((4-AMINO-2-SULPHOPHENYL)AMINO)OXOACETIC ACID", "inchikey": "SBPQKRDZOWFQJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O6S/c9-4-1-2-5(10-7(11)8(12)13)6(3-4)17(14,15)16/h1-3H,9H2,(H,10,11)(H,12,13)(H,14,15,16)", "smiles": "Nc1ccc(NC(=O)C(=O)O)c(c1)S(=O)(=O)O"}, {"compound_id": 3259146, "pref_name": "BIS[(R)-(ISOPROPYL)(\u00df,3,4-TRIHYDROXYPHENETHYL)AMMONIUM] [R-(R*,R*)]-TARTRATE", "inchikey": "BBUYLOJDHCIWPD-VIFPVBQESA-N", "inchi": "InChI=1S/C9H13NO2/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4,9,11-12H,5,10H2,1H3/t9-/m0/s1", "smiles": "Cc1cc(ccc1O)[C@@H](O)CN.O[C@H]([C@@H](O)C(O)=O)C(O)=O"}, {"compound_id": 3212329, "pref_name": "ETHYL 4-(METHYLTHIO)BUTYRATE", "inchikey": "QNLREUZIHJHXRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3", "smiles": "CCOC(=O)CCCSC"}, {"compound_id": 3261769, "pref_name": "DIALUMINIUM TRIS[2-(4,5-DIBROMO-6-OXIDO-3-OXOXANTHEN-9-YL)]BENZOATE", "inchikey": "WQZABHCARBOBHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H18Br6O11/c47-34-23(53)9-3-16-29(17-4-10-24(54)35(48)41(17)61-40(16)34)15-1-2-22(46(59)60)33(31-20-7-13-27(57)38(51)44(20)63-45-21(31)8-14-28(58)39(45)52)32(15)30-18-5-11-25(55)36(49)42(18)62-43-19(30)6-12-26(56)37(43)50/h1-14,53,55,57H,(H,59,60)", "smiles": "[Al+3].[Al+3].[O-]C(=O)c1ccc(C2=C3C=CC(=O)C(=C3Oc4c(Br)c([O-])ccc24)Br)c(C5=C6C=CC(=O)C(=C6Oc7c(Br)c([O-])ccc57)Br)c1C8=C9C=CC(=O)C(=C9Oc%10c(Br)c([O-])ccc8%10)Br"}, {"compound_id": 3252527, "pref_name": "CI 40820", "inchikey": "MREKHRDVEZGVPJ-MBSSZBPUSA-N", "inchi": "InChI=1S/C30H40O2/c1-23(13-8-9-14-24(2)17-11-18-27(5)29(31)32)15-10-16-25(3)20-21-28-26(4)19-12-22-30(28,6)7/h8-11,13-18,20-21H,12,19,22H2,1-7H3,(H,31,32)/b9-8+,15-10+,17-11+,21-20+,23-13+,24-14-,25-16+,27-18+", "smiles": "CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)/C=C/C=C(C)C(O)=O)C(C)(C)CCC1"}, {"compound_id": 3252649, "pref_name": "5:1 FLUOROTELOMER ALCOHOL", "inchikey": "QZFZPVVDBGXQTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3F11O/c7-2(8,1-18)3(9,10)4(11,12)5(13,14)6(15,16)17/h18H,1H2", "smiles": "C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3240913, "pref_name": "4-(2,2-DIMETHOXYETHOXY)TOLUENE", "inchikey": "QRKQKOWDVJJBOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O3/c1-9-4-6-10(7-5-9)14-8-11(12-2)13-3/h4-7,11H,8H2,1-3H3", "smiles": "COC(COc1ccc(C)cc1)OC"}, {"compound_id": 3200151, "pref_name": "16-A,17-A-EPOXY-3-\u00df-HYDROXY-16-\u00df-METHYLPREGN-5-EN-20-ONE", "inchikey": "LMVLICSGVDWDSM-ZBJWQKIUSA-N", "inchi": "InChI=1/C22H32O3/c1-13(23)22-20(3)10-8-17-16(18(20)12-21(22,4)25-22)6-5-14-11-15(24)7-9-19(14,17)2/h5,15-18,24H,6-12H2,1-4H3", "smiles": "O=C(C)C12OC2(C)CC3C4CC=C5CC(O)CCC5(C)C4CCC31C"}, {"compound_id": 3437344, "pref_name": "3-METHYL-2-(4'-FLUOROPHENYL)BENZOPYRON-4-ONE", "inchikey": "HXDWVEJFDHPOIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11FO2/c1-10-15(18)13-4-2-3-5-14(13)19-16(10)11-6-8-12(17)9-7-11/h2-9H,1H3", "smiles": "CC1=C(Oc2ccccc2C1=O)c3ccc(F)cc3"}, {"compound_id": 3247860, "pref_name": "DISODIUM 5-[(2,4-DIHYDROXYPHENYL)AZO]-4-HYDROXY-3-[(2-HYDROXY-3,5-DINITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "UTQVACCAACVQCQ-UHFFFAOYSA-L", "inchi": "InChI=1/C22H14N6O14S2.2Na/c29-11-1-2-13(17(30)7-11)23-24-14-8-12(43(37,38)39)3-9-4-18(44(40,41)42)20(22(32)19(9)14)26-25-15-5-10(27(33)34)6-16(21(15)31)28(35)36;;/h1-8,29-32H,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC(N=NC=2C(O)=C3C(N=NC4=CC=C(O)C=C4O)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])=C(O)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3218320, "pref_name": "\u00df-CHLOROPHENETHYL CHLOROFORMATE", "inchikey": "OTRYZZCHZJTDCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8Cl2O2/c10-8(6-13-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6H2", "smiles": "O=C(Cl)OCC(Cl)C=1C=CC=CC1"}, {"compound_id": 3214560, "pref_name": "TETRAHYDRO-1H-1,4-DIAZEPINE-1,4(5H)-DIPROPANOL", "inchikey": "WYKDLBVWXHCAJC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24N2O2/c14-10-2-6-12-4-1-5-13(9-8-12)7-3-11-15/h14-15H,1-11H2", "smiles": "OCCCN1CCN(CCCO)CCC1"}, {"compound_id": 3198052, "pref_name": "2-ETHYLBUTYL 2-ETHYLBUTYRATE", "inchikey": "RXQJGYAUTJRBMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-5-10(6-2)9-14-12(13)11(7-3)8-4/h10-11H,5-9H2,1-4H3", "smiles": "CCC(CC)COC(=O)C(CC)CC"}, {"compound_id": 3448662, "pref_name": "1-DIETHOXYTHIOPHOSPHORYL-4-(2,3,4,6-TETRA-O-ACETYL-BETA-D-GLUCOPYRANOSYL)THIOSEMICARBAZIDE", "inchikey": "BKKJLPUWENANDV-UYTYNIKBSA-N", "inchi": "InChI=1S/C19H32N3O11PS2/c1-7-28-34(36,29-8-2)22-21-19(35)20-18-17(32-13(6)26)16(31-12(5)25)15(30-11(4)24)14(33-18)9-27-10(3)23/h14-18H,7-9H2,1-6H3,(H,22,36)(H2,20,21,35)/t14-,15-,16+,17-,18-/m1/s1", "smiles": "CCOP(=S)(NNC(=S)N[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)OCC"}, {"compound_id": 3459582, "pref_name": "1-{[(2,6-DICHLOROPHENYL)-3-(4-METHOXYPHENYL)]METHYLENE}-1,3-DIHYDRO-INDOL-2-ONE", "inchikey": "HVHFJPRDKVGDEN-LGMDPLHJSA-N", "inchi": "InChI=1S/C22H15Cl2NO2/c1-27-15-11-9-14(10-12-15)13-17-16-5-2-3-8-20(16)25(22(17)26)21-18(23)6-4-7-19(21)24/h2-13H,1H3/b17-13-", "smiles": "COc1ccc(\\C=C\\2/C(=O)N(c3ccccc23)c4c(Cl)cccc4Cl)cc1"}, {"compound_id": 3439884, "pref_name": "(2E)-1-(5-CHLOROTHIOPHEN-2-YL)-3-(4-PIPERIDIN-1-YLPHENYL)PROP-2-EN-1-ONE", "inchikey": "PDLHGIPBRCIUMH-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H18ClNOS/c19-18-11-10-17(22-18)16(21)9-6-14-4-7-15(8-5-14)20-12-2-1-3-13-20/h4-11H,1-3,12-13H2/b9-6+", "smiles": "Clc1ccc(s1)C(=O)\\C=C\\c2ccc(cc2)N3CCCCC3"}, {"compound_id": 3440433, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(BENZO[D][1,3]DIOXOL-5-YL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "MYGVWALPXPPHOH-AFWQQCKBSA-N", "inchi": "InChI=1S/C28H24O7/c1-31-17-24(28(30)32-2)23-9-4-3-6-21(23)16-33-22-8-5-7-20(15-22)25(29)12-10-19-11-13-26-27(14-19)35-18-34-26/h3-15,17H,16,18H2,1-2H3/b12-10+,24-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccc4OCOc4c3"}, {"compound_id": 3431895, "pref_name": "ETHALFLURALIN", "inchikey": "PTFJIKYUEPWBMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3", "smiles": "CCN(CC(=C)C)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 3251277, "pref_name": "N,N'-METHANETETRAYLBIS[1,1,1-TRIMETHYLSILYLAMINE]", "inchikey": "KSVMTHKYDGMXFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H18N2Si2/c1-10(2,3)8-7-9-11(4,5)6/h1-6H3", "smiles": "C(=N[Si](C)(C)C)=N[Si](C)(C)C"}, {"compound_id": 3219322, "pref_name": "3-METHYLVALERIC ACID", "inchikey": "IGIDLTISMCAULB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)", "smiles": "O=C(O)CC(C)CC"}, {"compound_id": 3442327, "pref_name": "METHYL(1S,3S)-3-FORMYL-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "KVSRWNPBUMDYOQ-NTSWFWBYSA-N", "inchi": "InChI=1S/C8H12O3/c1-8(2)5(4-9)6(8)7(10)11-3/h4-6H,1-3H3/t5-,6+/m0/s1", "smiles": "COC(=O)[C@H]1[C@H](C=O)C1(C)C"}, {"compound_id": 3228409, "pref_name": "BIS(2-METHYLPROPYL)-O-CRESOL", "inchikey": "QOUMHLWGOBMLJH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-10(2)8-13-6-7-15(16)12(5)14(13)9-11(3)4/h6-7,10-11,16H,8-9H2,1-5H3", "smiles": "OC1=CC=C(C(=C1C)CC(C)C)CC(C)C"}, {"compound_id": 3194812, "pref_name": "BENZENAMINE, N,N-DIETHYL-3-METHYL-4-(2-THIAZOLYLAZO)-", "inchikey": "KSBRYSDWPIMNEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4S/c1-4-18(5-2)12-6-7-13(11(3)10-12)16-17-14-15-8-9-19-14/h6-10H,4-5H2,1-3H3/b17-16+", "smiles": "CCN(CC)c1cc(C)c(cc1)N=Nc1nccs1"}, {"compound_id": 3251616, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, 3,4,5,6-TETRACHLORO-, 1-BUTYL\u00c2\u00a0", "inchikey": "WKYMTJULVAGWJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Cl4O4/c1-2-3-4-20-12(19)6-5(11(17)18)7(13)9(15)10(16)8(6)14/h2-4H2,1H3,(H,17,18)", "smiles": "CCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(O)=O"}, {"compound_id": 3220228, "pref_name": "APLYSIATOXIN", "inchikey": "RHJPBGWFGOAEID-FAXOFGCBSA-N", "inchi": 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"NKDGRJNFZYRGMH-MNBJERMJSA-N", "inchi": "InChI=1S/C38H28O9/c1-42-32-19-25(20-33(43-2)36(32)44-23-24-12-6-3-7-13-24)18-31-35(39)34-29(46-31)21-28(45-37(40)26-14-8-4-9-15-26)22-30(34)47-38(41)27-16-10-5-11-17-27/h3-22H,23H2,1-2H3/b31-18-", "smiles": "COc1cc(\\C=C\\2/Oc3cc(OC(=O)c4ccccc4)cc(OC(=O)c5ccccc5)c3C2=O)cc(OC)c1OCc6ccccc6"}, {"compound_id": 3260368, "pref_name": "1-OCTEN-3-OL, 3-METHYL-", "inchikey": "DRKRLMZMGTWUSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-4-6-7-8-9(3,10)5-2/h5,10H,2,4,6-8H2,1,3H3", "smiles": "CCCCCC(C)(O)C=C"}, {"compound_id": 3236842, "pref_name": "P-(TRIFLUOROMETHYL)CINNAMIC ACID", "inchikey": "ANRMAUMHJREENI-ZZXKWVIFSA-N", "inchi": "InChI=1/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)", "smiles": "O=C(O)C=CC1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3436188, "pref_name": "6-CHLORO-2-(2-CHLOROPHENYL)-8-((4-METHYLPIPERAZIN-1-YL)METHYL)-4H-CHROMEN-4-ONE", "inchikey": "DFYYQVRFXUVCJB-UHFFFAOYSA-N", "inchi": 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3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "GUAZTUMVVYURLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-5,8H,2,6H2,1H3", "smiles": "CCOC(=O)C1CC(Br)=NN1c1ncccc1Cl"}, {"compound_id": 3205067, "pref_name": "ETHYL PIPERIDINE-2-CARBOXYLATE", "inchikey": "SZIKRGHFZTYTIT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h7,9H,2-6H2,1H3", "smiles": "O=C(OCC)C1NCCCC1"}, {"compound_id": 3435047, "pref_name": "N-(1-(2-(TETRAHYDROFURAN-2-YL)ETHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "XIUUQPIEQIKPCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N4O3/c14-13(15)11-9-10-4-6-12(9)5-3-8-2-1-7-16-8/h8H,1-7H2,(H,10,11)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1CCC2CCCO2"}, {"compound_id": 3261415, "pref_name": "4-HEXEN-1-OL, 5-METHYL-2-(1-METHYLETHYLIDENE)-, ACETATE, DIHYDRO DERIV.", "inchikey": "BKMLPORNNFVXMA-UHFFFAOYSA-N", "inchi": 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"OQPSHTSHVGHALU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O2/c1-10-6-7-15(8-11(10)2)14(5)16-9-12(3)13(4)17(19)18(16)20/h6-9,14,19-20H,1-5H3", "smiles": "CC(c1ccc(C)c(C)c1)c1cc(C)c(C)c(O)c1O"}, {"compound_id": 3197406, "pref_name": "2-(2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHOXY)ETHYL NONANOATE", "inchikey": "YPWVZBRBNLABPX-UHFFFAOYSA-N", "smiles": "CCCCCCCCC(=O)OCCOCCOCCOCCO"}, {"compound_id": 3257110, "pref_name": "O-BROMOCINNAMIC ACID", "inchikey": "OMHDOOAFLCMRFX-AATRIKPKSA-N", "inchi": "InChI=1/C9H7BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)", "smiles": "O=C(O)C=CC=1C=CC=CC1Br"}, {"compound_id": 3438122, "pref_name": "(S)-5-(2-METHYL-1-(4-NITROBENZAMIDO)PROPYL)-1,3,4-OXADIAZOLE-2(3H)-THIONE", "inchikey": "AODXDBZIYYVPRA-JTQLQIEISA-N", "inchi": "InChI=1S/C13H14N4O4S/c1-7(2)10(12-15-16-13(22)21-12)14-11(18)8-3-5-9(6-4-8)17(19)20/h3-7,10H,1-2H3,(H,14,18)(H,16,22)/t10-/m0/s1", "smiles": "CC(C)[C@H](NC(=O)c1ccc(cc1)[N+](=O)[O-])C2=NNC(=S)O2"}, {"compound_id": 3428330, "pref_name": 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3-PHENYLPROPANOATE", "inchikey": "RPUSRLKKXPQSGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3", "smiles": "COC(=O)CCc1ccccc1"}, {"compound_id": 3449381, "pref_name": "(Z)-2-ETHOXYETHYL 3-(4-((2-CHLOROTHIAZOL-5-YL)METHOXY)-3-METHOXYBENZYLAMINO)-2-CYANOBUT-2-ENOATE", "inchikey": "CHGVVBNDUVZCNT-VKAVYKQESA-N", "inchi": "InChI=1S/C21H24ClN3O5S/c1-4-28-7-8-29-20(26)17(10-23)14(2)24-11-15-5-6-18(19(9-15)27-3)30-13-16-12-25-21(22)31-16/h5-6,9,12,24H,4,7-8,11,13H2,1-3H3/b17-14-", "smiles": "CCOCCOC(=O)\\C(=C(\\C)/NCc1ccc(OCc2cnc(Cl)s2)c(OC)c1)\\C#N"}, {"compound_id": 3261347, "pref_name": "4,5-DICHLORO-2-METHYLANILINIUM CHLORIDE", "inchikey": "DUJWHJDGPAUZFV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7Cl2N.ClH/c1-4-2-5(8)6(9)3-7(4)10;/h2-3H,10H2,1H3;1H", "smiles": "[Cl-].ClC=1C=C(C(=CC1Cl)[NH3+])C"}, {"compound_id": 3212066, "pref_name": "4-(4-CHLOROPHENYL)PIPERIDINE-2,6-DIONE", "inchikey": "KOZWYRYCGOBBKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClNO2/c12-9-3-1-7(2-4-9)8-5-10(14)13-11(15)6-8/h1-4,8H,5-6H2,(H,13,14,15)", "smiles": "Clc1ccc(cc1)C1CC(=O)NC(=O)C1"}, {"compound_id": 3446206, "pref_name": "(1-PHENYL-ETHYL)-(9-SELENOXO-8,9,10,11-TETRAHYDRO-7H-7,11-DIAZA-9LAMBDA*5*-PHOSPHA-CYCLOOCTA[DE]NAPHTHALEN-9-YLMETHYL)-AMINE", "inchikey": "JQWFBNHNUJOADR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N3PSe/c1-16(17-7-3-2-4-8-17)22-13-25(26)14-23-19-11-5-9-18-10-6-12-20(21(18)19)24-15-25/h2-12,16,22-24H,13-15H2,1H3", "smiles": "CC(NCP1(=[Se])CNc2cccc3cccc(NC1)c23)c4ccccc4"}, {"compound_id": 3215931, "pref_name": "N-ETHYL-N-(2-(PHOSPHONOOXY)ETHYL)PERFLUOROPENTANESULFONAMIDE", "inchikey": "PSNGOBTXZSFMLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11F11NO6PS/c1-2-21(3-4-27-28(22,23)24)29(25,26)9(19,20)7(14,15)5(10,11)6(12,13)8(16,17)18/h2-4H2,1H3,(H2,22,23,24)", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCO[P](=O)(O)O)C"}, {"compound_id": 3248843, "pref_name": "3-OCTYLPENTANE-2,4-DIONE", "inchikey": "KOMWCCYRQJBJDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-13(11(2)14)12(3)15/h13H,4-10H2,1-3H3", "smiles": "CCCCCCCCC(C(=O)C)C(=O)C"}, {"compound_id": 3260844, "pref_name": "BENZOIC ACID, 3,5-DIFLUORO-", "inchikey": "GONAVIHGXFBTOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)", "smiles": "OC(=O)c1cc(F)cc(F)c1"}, {"compound_id": 3441436, "pref_name": "2,5-BIS-[1-(6-CHLORO-3-PYRIDINYLMETHYL)-2-NITROIMINOIMIDAZOLIDINE-3-YLMETHYL]FURAN", "inchikey": "NJUOMYTUHSMITF-HCTXVGCHSA-N", "inchi": "InChI=1S/C24H24Cl2N10O5/c25-21-5-1-17(11-27-21)13-31-7-9-33(23(31)29-35(37)38)15-19-3-4-20(41-19)16-34-10-8-32(24(34)30-36(39)40)14-18-2-6-22(26)28-12-18/h1-6,11-12H,7-10,13-16H2/b29-23+,30-24+", "smiles": "[O-][N+](=O)\\N=C/1\\N(Cc2oc(CN3CCN(Cc4ccc(Cl)nc4)/C/3=N\\[N+](=O)[O-])cc2)CCN1Cc5ccc(Cl)nc5"}, {"compound_id": 3246809, "pref_name": "5-AMINO-1,3,4-THIADIAZOLE-2-THIOL", "inchikey": "GDGIVSREGUOIJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)", "smiles": "Nc1n[nH]c(=S)s1"}, {"compound_id": 3427587, "pref_name": "LY-510929", "inchikey": "KWSPYUOBNIMILB-SANMLTNESA-N", "inchi": "InChI=1S/C26H25NO5S/c1-18-22(27-24(31-18)23-9-6-16-33-23)14-15-30-20-12-10-19(11-13-20)17-26(2,25(28)29)32-21-7-4-3-5-8-21/h3-13,16H,14-15,17H2,1-2H3,(H,28,29)/t26-/m0/s1", "smiles": "Cc1oc(nc1CCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)O)cc2)c4cccs4"}, {"compound_id": 3239543, "pref_name": "3-({[2,4-BIS(2-METHYLBUTAN-2-YL)PHENOXY]ACETYL}AMINO)-N-[5-OXO-1-(2,4,6-TRICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL]BENZAMIDE", "inchikey": "QDIMMGOJTIUSOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H37Cl3N4O4/c1-7-33(3,4)21-12-13-27(24(15-21)34(5,6)8-2)45-19-29(42)38-23-11-9-10-20(14-23)32(44)39-28-18-30(43)41(40-28)31-25(36)16-22(35)17-26(31)37/h9-17H,7-8,18-19H2,1-6H3,(H,38,42)(H,39,40,44)", "smiles": "CCC(C)(C)c1cc(c(OCC(=O)Nc2cccc(c2)C(=O)NC2=NN(C(=O)C2)c2c(Cl)cc(Cl)cc2Cl)cc1)C(C)(C)CC"}, {"compound_id": 3193652, "pref_name": "ALUMINIUM SILICATE", "inchikey": "MVZBZGVCOOOGST-UHFFFAOYSA-N", "inchi": "InChI=1S/2Al.O4Si.O/c;;1-5(2,3)4;/q2*+2;-4;", "smiles": "[Al++]O[Al++].[O-][Si]([O-])([O-])[O-]"}, {"compound_id": 3209819, "pref_name": "1-(2,2,3,3,3-PENTAFLUORO-1-OXOPROPYL)-1H-IMIDAZOLE", "inchikey": "VZUSRIIEPFQBNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3F5N2O/c7-5(8,6(9,10)11)4(14)13-2-1-12-3-13/h1-3H", "smiles": "FC(F)(F)C(F)(F)C(=O)N1C=CN=C1"}, {"compound_id": 3200515, "pref_name": "NAPHTHALENE-2,7-DIAMINE", "inchikey": "HBJPJUGOYJOSLR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10N2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6H,11-12H2", "smiles": "NC=1C=CC2=CC=C(N)C=C2C1"}, {"compound_id": 3234452, "pref_name": "6,7-DIMETHOXY-2-METHYL-1H-BENZ(DE)ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "GWQIRICPSOISHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO4/c1-16-14(17)8-4-6-10(19-2)13-11(20-3)7-5-9(12(8)13)15(16)18/h4-7H,1-3H3", "smiles": "COc1ccc2c(=O)n(C)c(=O)c3c2c1c(OC)cc3"}, {"compound_id": 3204476, "pref_name": 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"C1C2CC3CC1CC(C3)(C2)Sc4ccc(cn4)c5ccccc5"}, {"compound_id": 3246868, "pref_name": "6-NITROBENZO[A]PYRENE", "inchikey": "NMMAFYSZGOFZCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11NO2/c22-21(23)20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H", "smiles": "[O-][N+](=O)c1c2ccccc2c3ccc4cccc5ccc1c3c45"}, {"compound_id": 3221690, "pref_name": "DISODIUM 2-[(1-HYDROXY-4-SULPHONATO-2-NAPHTHYL)AZO]BENZOATE", "inchikey": "RLXKNVVCQQCHAX-UHFFFAOYSA-L", "inchi": "InChI=1/C17H12N2O6S.2Na/c20-16-11-6-2-1-5-10(11)15(26(23,24)25)9-14(16)19-18-13-8-4-3-7-12(13)17(21)22;;/h1-9,20H,(H,21,22)(H,23,24,25);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C=1C=CC=CC1N=NC=2C=C(C=3C=CC=CC3C2O)S(=O)(=O)[O-]"}, {"compound_id": 3201368, "pref_name": "N-(2-HYDROXYETHYL)-N-METHYLFORMAMIDE", "inchikey": "ZFEJGMDGENZPMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-5(4-7)2-3-6/h4,6H,2-3H2,1H3", "smiles": "CN(CCO)C=O"}, {"compound_id": 3251314, "pref_name": "PINOLINE", "inchikey": "QYMDEOQLJUUNOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3", "smiles": "COc1ccc2c(c1)c1CCNCc1[nH]2"}, {"compound_id": 3446726, "pref_name": "(+)-THREO-GUAIACYLGLYCEROL-BETA-O-4'-SINAPYL ETHER", "inchikey": "JVQPMSYMHZSFNV-WEPWYQGCSA-N", "inchi": "InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20-/m1/s1", "smiles": "COc1cc(ccc1O)[C@@H](O)[C@@H](CO)Oc2c(OC)cc(\\C=C\\CO)cc2OC"}, {"compound_id": 2321048, "pref_name": "SURAMIN HEXASODIUM", "inchikey": "VAPNKLKDKUDFHK-UHFFFAOYSA-H", "inchi": "InChI=1S/C51H40N6O23S6.6Na/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80;;;;;;/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6", "smiles": "Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]"}, {"compound_id": 3218281, "pref_name": "C.I. DISPERSE BLUE 79:1", "inchikey": "JSRUDOBCTLPTFO-CYYJNZCTSA-N", "inchi": "InChI=1S/C23H25BrN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)/b27-26+", "smiles": "COc1c(cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1Br)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C"}, {"compound_id": 3236524, "pref_name": "3\u00df,17,21-TRIHYDROXYPREGN-5-EN-20-ONE 3,21-DI(ACETATE)", "inchikey": "OTNAVSJAMNLXPF-BSXCMTNWSA-N", "inchi": "InChI=1/C25H36O6/c1-15(26)30-14-22(28)25(29)12-9-21-19-6-5-17-13-18(31-16(2)27)7-10-23(17,3)20(19)8-11-24(21,25)4/h5,18-21,29H,6-14H2,1-4H3", "smiles": "O=C(OCC(=O)C1(O)CCC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC21C)C"}, {"compound_id": 3438565, "pref_name": "[1-(4-CHLORO-BENZOYL)-5-METHOXY-2METHYL 1H-INDOL-3-YL]ACETIC ACID 4-CHLORO-PHENYL ESTER", "inchikey": "PNOIJSBBTIEGFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19Cl2NO4/c1-15-21(14-24(29)32-19-9-7-18(27)8-10-19)22-13-20(31-2)11-12-23(22)28(15)25(30)16-3-5-17(26)6-4-16/h3-13H,14H2,1-2H3", "smiles": "COc1ccc2c(c1)c(CC(=O)Oc3ccc(Cl)cc3)c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3262328, "pref_name": "ROCASTINE", "inchikey": "GTPMEASYQGIMLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3OS/c1-15(2)7-5-10-9-16(3)13(18)11-8-14-6-4-12(11)17-10/h4,6,8,10H,5,7,9H2,1-3H3", "smiles": "CN(C)CCC1CN(C)C(=S)c2cnccc2O1"}, {"compound_id": 2123823, "pref_name": "ENALAPRIL MALEATE", "inchikey": "OYFJQPXVCSSHAI-QFPUQLAESA-N", "inchi": "InChI=1S/C20H28N2O5.C4H4O4/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25;5-3(6)1-2-4(7)8/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,16-,17-;/m0./s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3204147, "pref_name": "FLUXAPYROXAD", "inchikey": "SXSGXWCSHSVPGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27)", "smiles": "Cn1cc(C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)c(n1)C(F)F"}, {"compound_id": 3427331, "pref_name": "9-(3-AMINOBENZYL)-8-METHOXY-N,N-DIMETHYL-9H-PURIN-6-AMINE ", "inchikey": "OEVQELSKXJOLDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N6O/c1-20(2)13-12-14(18-9-17-13)21(15(19-12)22-3)8-10-5-4-6-11(16)7-10/h4-7,9H,8,16H2,1-3H3", "smiles": "COc1nc2c(ncnc2n1Cc3cccc(N)c3)N(C)C"}, {"compound_id": 3233941, "pref_name": "PHOSPHINE OXIDE, DIPHENYL(METHOXYMETHYL)-", "inchikey": "OEPKDBQOTLDTNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3", "smiles": "COCP(=O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3224410, "pref_name": "1,4,6-TRICHLORODIBENZOFURAN", "inchikey": "XDQRWSUJOURTHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-7-4-5-9(15)12-10(7)6-2-1-3-8(14)11(6)16-12/h1-5H", "smiles": "ClC1=C2OC3=C(Cl)C=CC(Cl)=C3C2=CC=C1"}, {"compound_id": 3239539, "pref_name": "3-PYRIDINEACETIC ACID, ETHYL ESTER", "inchikey": "RPWXYCRIAGBAGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-12-9(11)6-8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3", "smiles": "CCOC(=O)Cc1cccnc1"}, {"compound_id": 2127810, "pref_name": "PHENAZOPYRIDINE HYDROCHLORIDE", "inchikey": "QQBPIHBUCMDKFG-GEEYTBSJSA-N", "inchi": "InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);1H/b16-15+;", "smiles": "Cl.Nc1ccc(/N=N/c2ccccc2)c(N)n1"}, {"compound_id": 3239786, "pref_name": "1,3-PROPANEDIYL DISALICYLATE", "inchikey": "RXRCNOIPYFJQPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O6/c18-14-8-3-1-6-12(14)16(20)22-10-5-11-23-17(21)13-7-2-4-9-15(13)19/h1-4,6-9,18-19H,5,10-11H2", "smiles": "Oc1ccccc1C(=O)OCCCOC(=O)c1ccccc1O"}, {"compound_id": 3227754, "pref_name": "PENT-2-YNE-1,4-DIOL", "inchikey": "WYMDIPTZPQAKJW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O2/c1-5(7)3-2-4-6/h5-7H,4H2,1H3", "smiles": "OCC#CC(O)C"}, {"compound_id": 3254336, "pref_name": "CIS-3-CHLOROACRYLIC ACID", "inchikey": "MHMUCYJKZUZMNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)", "smiles": "O=C(O)C=CCl"}, {"compound_id": 3217280, "pref_name": "2-HEXANONE, 5-METHYL-, (1,1-DIMETHYLETHYL)HYDRAZONE", "inchikey": "CBLLQLCAUGKBOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24N2/c1-9(2)7-8-10(3)12-13-11(4,5)6/h9,13H,7-8H2,1-6H3/b12-10+", "smiles": "CC(C)CC/C(=N/NC(C)(C)C)/C"}, {"compound_id": 3229337, "pref_name": "2-NAPHTHALENOL, 1-[(4-METHOXY-2-NITROPHENYL)AZO]-", "inchikey": "XKCBOKJVKUTYEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O4/c1-24-12-7-8-14(15(10-12)20(22)23)18-19-17-13-5-3-2-4-11(13)6-9-16(17)21/h2-10,18H,1H3/b19-17-", "smiles": "COc1cc(c(N/N=C/2C(=O)C=Cc3ccccc23)cc1)[N+](=O)[O-]"}, {"compound_id": 3232512, "pref_name": "(E,E)-1,5-DIDEOXY-1,5-(HEXA-2,4-DIEN-1-YLIMINO)-D-GLUCITOL", "inchikey": "YRFCEEWIXYBDJU-DXQHKYRCSA-N", "inchi": "InChI=1S/C12H21NO4/c1-2-3-4-5-6-13-7-10(15)12(17)11(16)9(13)8-14/h2-5,9-12,14-17H,6-8H2,1H3/b3-2-,5-4+/t9-,10-,11-,12+/m0/s1", "smiles": "CC=CC=CCN1CC(O)C(O)C(O)C1CO"}, {"compound_id": 3449267, "pref_name": "4-(3-CHLORO-4-FLUOROPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "LYDDFIOEUBUIBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClF3NO/c16-9-6-8(4-5-10(9)17)13-7-21-15(20-13)14-11(18)2-1-3-12(14)19/h1-6,13H,7H2", "smiles": "Fc1ccc(cc1Cl)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3441891, "pref_name": "3-(1-HYDROXY-2-(4-METHOXYPHENYL)ETHYLIDENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "QNKSQPHBRDDFEW-FYWRMAATSA-N", "inchi": "InChI=1S/C16H19NO4/c1-10(2)17-9-14(19)15(16(17)20)13(18)8-11-4-6-12(21-3)7-5-11/h4-7,10,18H,8-9H2,1-3H3/b15-13+", "smiles": "COc1ccc(C\\C(=C/2\\C(=O)CN(C(C)C)C2=O)\\O)cc1"}, {"compound_id": 3262287, "pref_name": "ETHANOL, 2,2'-THIODI-, DIACETATE", "inchikey": "HWLINJPYLXLANY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4S/c1-7(9)11-3-5-13-6-4-12-8(2)10/h3-6H2,1-2H3", "smiles": "CC(=O)OCCSCCOC(=O)C"}, {"compound_id": 3229039, "pref_name": "(Z)-2-METHYLENEOCT-5-ENAL", "inchikey": "MVRIQXQTGVCWOS-PLNGDYQASA-N", "inchi": "InChI=1/C9H14O/c1-3-4-5-6-7-9(2)8-10/h4-5,8H,2-3,6-7H2,1H3", "smiles": "O=CC(=C)CCC=CCC"}, {"compound_id": 3224102, "pref_name": "ETHYL 2-ACETYLPENT-4-ENOATE", "inchikey": "IXKFNTFJUHTDNE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4,8H,1,5-6H2,2-3H3", "smiles": "O=C(OCC)C(C(=O)C)CC=C"}, {"compound_id": 3213333, "pref_name": "GLYCEROL, PROPOXYLATED, ESTERS WITH ACRYLIC ACID", "inchikey": "DMQYPVOQAARSNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32O9/c1-4-19(22)28-13-7-10-25-16-18(27-12-9-15-30-21(24)6-3)17-26-11-8-14-29-20(23)5-2/h4-6,18H,1-3,7-17H2", "smiles": "C=CC(=O)OCCCOCC(COCCCOC(=O)C=C)OCCCOC(=O)C=C"}, {"compound_id": 3245586, "pref_name": "NONANEDIOIC ACID, 1,9-BIS(2-OCTYLDODECYL) ESTER", "inchikey": "NSYFALGTRQFICU-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H96O4/c1-5-9-13-17-21-23-28-34-40-46(38-32-26-19-15-11-7-3)44-52-48(50)42-36-30-25-31-37-43-49(51)53-45-47(39-33-27-20-16-12-8-4)41-35-29-24-22-18-14-10-6-2/h46-47H,5-45H2,1-4H3", "smiles": "CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3430275, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-(3-METHOXYPHENYL)UREA", "inchikey": "YOAMEACSHDRMDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N6O2/c1-28-15-4-2-3-14(11-15)24-20(27)23-13-7-5-12(6-8-13)16-9-10-22-19-17(16)18(21)25-26-19/h2-11H,1H3,(H2,23,24,27)(H3,21,22,25,26)", "smiles": "COc1cccc(NC(=O)Nc2ccc(cc2)c3ccnc4[nH]nc(N)c34)c1"}, {"compound_id": 2127441, "pref_name": "MOTESANIB", "inchikey": "RAHBGWKEPAQNFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)", "smiles": "CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21"}, {"compound_id": 2123112, "pref_name": "AXITINIB", "inchikey": "RITAVMQDGBJQJZ-FMIVXFBMSA-N", "inchi": "InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+", "smiles": "CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1"}, {"compound_id": 3453016, "pref_name": "(R/S)4-(4-BROMOPHENYL)-2-[2-HYDROXY-3-(4-METHYLPIPERAZIN-1-YL)PROPYL]-PHTHALAZIN-1(2H)-ONE", "inchikey": "ZKYRMTWKHAZNRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25BrN4O2/c1-25-10-12-26(13-11-25)14-18(28)15-27-22(29)20-5-3-2-4-19(20)21(24-27)16-6-8-17(23)9-7-16/h2-9,18,28H,10-15H2,1H3", "smiles": "CN1CCN(CC(O)CN2N=C(c3ccc(Br)cc3)c4ccccc4C2=O)CC1"}, {"compound_id": 3430093, "pref_name": "2-(2-ETHOXYETHYL)-6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-ENE", "inchikey": "BTGKJTKHFJWYAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-4-14-8-7-10-5-6-11-9-12(10)13(11,2)3/h5,11-12H,4,6-9H2,1-3H3", "smiles": "CCOCCC1=CCC2CC1C2(C)C"}, {"compound_id": 3434595, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 2-P-TOLYLACETATE", "inchikey": "FNDSDRBUHMSEBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27NO4/c1-16-5-8-19(9-6-16)15-22(29)31-24-23(21-14-17(2)4-7-18(21)3)25(30)27-26(24)12-10-20(28)11-13-26/h4-9,14H,10-13,15H2,1-3H3,(H,27,30)", "smiles": "Cc1ccc(CC(=O)OC2=C(C(=O)NC23CCC(=O)CC3)c4cc(C)ccc4C)cc1"}, {"compound_id": 3222315, "pref_name": "2-CHLORO-2-METHYLPROPIONONITRILE", "inchikey": "AMAFFZUDKROYAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6ClN/c1-4(2,5)3-6/h1-2H3", "smiles": "CC(C)(Cl)C#N"}, {"compound_id": 3230621, "pref_name": "DELTA-1,2,3,4,5,6-HEXACHLOROCYCLOHEXANE (D-HCH)", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-", "smiles": "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl)Cl"}, {"compound_id": 3442003, "pref_name": "(E)-N'-(((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYLENE)-4-METHOXYBENZOHYDRAZIDE", "inchikey": "XHNNFNYHXRFFEZ-VFJYRVFXSA-N", "inchi": "InChI=1S/C22H22N2O5/c1-22-10-3-4-15(18(22)21(26)29-19(22)16-9-11-28-13-16)12-23-24-20(25)14-5-7-17(27-2)8-6-14/h5-9,11-13,19H,3-4,10H2,1-2H3,(H,24,25)/b23-12+/t19-,22+/m0/s1", "smiles": "COc1ccc(cc1)C(=O)N\\N=C\\C2=C3C(=O)O[C@@H](c4cocc4)[C@]3(C)CCC2"}, {"compound_id": 3223928, "pref_name": "1,4-BIS(TRIFLUOROMETHYL)BENZENE", "inchikey": "PDCBZHHORLHNCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H", "smiles": "FC(F)(F)C1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3196944, "pref_name": "JASMOLIN I", "inchikey": "NZKIRHFOLVYKFT-CMDGGOBGSA-N", "inchi": "InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8+", "smiles": "CCC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C=C(C)C)C1(C)C"}, {"compound_id": 3431539, "pref_name": "4-CHLORO-2-(3-CHLOROPHENYLCARBAMOYL)PHENYL OCTYLCARBAMATE ", "inchikey": "TZCPYSAZMMJVNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26Cl2N2O3/c1-2-3-4-5-6-7-13-25-22(28)29-20-12-11-17(24)15-19(20)21(27)26-18-10-8-9-16(23)14-18/h8-12,14-15H,2-7,13H2,1H3,(H,25,28)(H,26,27)", "smiles": "CCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2cccc(Cl)c2"}, {"compound_id": 3209433, "pref_name": "1H-PYRROLE-2,5-DIONE, 1-[4-(1H-BENZIMIDAZOL-2-YL)PHENYL]-", "inchikey": "NZDOXVCRXDAVII-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N3O2/c21-15-9-10-16(22)20(15)12-7-5-11(6-8-12)17-18-13-3-1-2-4-14(13)19-17/h1-10H,(H,18,19)", "smiles": "O=C1C=CC(=O)N1c1ccc(cc1)c1nc2c([nH]1)cccc2"}, {"compound_id": 3219358, "pref_name": "2-(3-BROMOPHENOXY)TETRAHYDRO-2H-PYRAN", "inchikey": "YDIPSMGGPVMCHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13BrO2/c12-9-4-3-5-10(8-9)14-11-6-1-2-7-13-11/h3-5,8,11H,1-2,6-7H2", "smiles": "Brc1cccc(OC2CCCCO2)c1"}, {"compound_id": 3450040, "pref_name": "(3R,4S,5S,6R)-4-AMINO-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2,3,5-TRIOL", "inchikey": "BQCCAEOLPYCBAE-CBPJZXOFSA-N", "inchi": "InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1", "smiles": "N[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O"}, {"compound_id": 3245212, "pref_name": "EPINEPHRINE ACETATE", "inchikey": "CEBXQLPKMNOIHN-FVGYRXGTSA-N", "inchi": "InChI=1S/C9H13NO3.C2H4O2/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;1-2(3)4/h2-4,9-13H,5H2,1H3;1H3,(H,3,4)/t9-;/m0./s1", "smiles": "CC(O)=O.CNC[C@H](O)C1=CC(O)=C(O)C=C1"}, {"compound_id": 3246132, "pref_name": "DITHIOBIS(4-(1,1-DIMETHYLPROPYL)PHENOL)", "inchikey": "RZAPFEWZXAKCHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O2S2/c1-7-21(3,4)15-9-11-17(23)19(13-15)25-26-20-14-16(10-12-18(20)24)22(5,6)8-2/h9-14,23-24H,7-8H2,1-6H3", "smiles": "CCC(C)(C)c1cc(SSc2c(O)ccc(c2)C(C)(C)CC)c(O)cc1"}, {"compound_id": 3458343, "pref_name": "4-(CARBOXY(PHENYL)METHOXY)-3-METHYLBENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "SYCSYPPEAVXWKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O6/c1-10-14-12(23-15(10)17(19)20)8-5-9-13(14)24-16(18(21)22)11-6-3-2-4-7-11/h2-9,16H,1H3,(H,19,20)(H,21,22)", "smiles": "Cc1c(oc2cccc(OC(C(=O)O)c3ccccc3)c12)C(=O)O"}, {"compound_id": 3435806, "pref_name": "6-(CHLOROMETHYL)-2-{[4-(3,4-DICHLOROPHENYL)PIPERAZIN-1-YL]METHYL}-3-HYDROXY-4H-PYRAN-4-ONE", "inchikey": "STIQLQKGQPHNPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl3N2O3/c18-9-12-8-15(23)17(24)16(25-12)10-21-3-5-22(6-4-21)11-1-2-13(19)14(20)7-11/h1-2,7-8,24H,3-6,9-10H2", "smiles": "OC1=C(CN2CCN(CC2)c3ccc(Cl)c(Cl)c3)OC(=CC1=O)CCl"}, {"compound_id": 3449775, "pref_name": "N-(2-(4-(M-TOLYLOXY)PHENOXY)ETHYL)PROPAN-1-AMINE", "inchikey": "HIKRDJGXBTZFOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO2/c1-3-11-19-12-13-20-16-7-9-17(10-8-16)21-18-6-4-5-15(2)14-18/h4-10,14,19H,3,11-13H2,1-2H3", "smiles": "CCCNCCOc1ccc(Oc2cccc(C)c2)cc1"}, {"compound_id": 3251126, "pref_name": "DIETHYL (CYANOMETHYL)PHOSPHONATE", "inchikey": "KWMBADTWRIGGGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12NO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-4,6H2,1-2H3", "smiles": "CCOP(=O)(CC#N)OCC"}, {"compound_id": 3243514, "pref_name": "3-CHLOROOXETANE", "inchikey": "JHXMBKTYQFGDQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO/c4-3-1-5-2-3/h3H,1-2H2", "smiles": "ClC1COC1"}, {"compound_id": 2127762, "pref_name": "PF-03382792", "inchikey": "AGMOFKKOVMRGAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32FN3O4/c1-22(2)18-4-3-17(24)13-19(18)27(20(22)28)21(29)25-14-16-5-9-26(10-6-16)15-23(30)7-11-31-12-8-23/h3-4,13,16,30H,5-12,14-15H2,1-2H3,(H,25,29)", "smiles": "CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21"}, {"compound_id": 3194024, "pref_name": "5-HYDROXYISOPHTHALIC ACID", "inchikey": "QNVNLUSHGRBCLO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)", "smiles": "O=C(O)C1=CC(O)=CC(=C1)C(=O)O"}, {"compound_id": 3458519, "pref_name": "(2-BROMO-ETHYL)-(6-METHOXY-BENZOTHIAZOL-2-YL)-AMINE", "inchikey": "YDTXHRABFHDBAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrN2OS/c1-14-7-2-3-8-9(6-7)15-10(13-8)12-5-4-11/h2-3,6H,4-5H2,1H3,(H,12,13)", "smiles": "COc1ccc2nc(NCCBr)sc2c1"}, {"compound_id": 3456527, "pref_name": "ETHYL 5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1-METHYL-3-NITRO-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "AFYJJARFBYKCDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N7O9S/c1-5-30-12(22)9-10(21(24)25)18-20(2)11(9)31(26,27)19-14(23)17-13-15-7(28-3)6-8(16-13)29-4/h6H,5H2,1-4H3,(H2,15,16,17,19,23)", "smiles": "CCOC(=O)c1c(nn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)[N+](=O)[O-]"}, {"compound_id": 3449751, "pref_name": "3-(4-PHENOXYPHENOXY)PROPANAL O-ISOPROPYL OXIME", "inchikey": "IHEIETYZDVDPNB-CPNJWEJPSA-N", "inchi": "InChI=1S/C18H21NO3/c1-15(2)22-19-13-6-14-20-16-9-11-18(12-10-16)21-17-7-4-3-5-8-17/h3-5,7-13,15H,6,14H2,1-2H3/b19-13+", "smiles": "CC(C)O\\N=C\\CCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3455127, "pref_name": "N-(2,3-DIMETHYL-4-(1,1,2,2-TETRAFLUOROETHYLSULFINYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "PTNRRWYNWQHREP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F6N2O3S/c1-8-9(2)13(30(29)18(23,24)16(21)22)7-6-12(8)25-17(28)26-15(27)14-10(19)4-3-5-11(14)20/h3-7,16H,1-2H3,(H2,25,26,27,28)", "smiles": "Cc1c(C)c(ccc1NC(=O)NC(=O)c2c(F)cccc2F)[S+]([O-])C(F)(F)C(F)F"}, {"compound_id": 3238098, "pref_name": "PROPYL ETHYLDITHIOCARBAMATE", "inchikey": "DHHZMMARLMPOOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NS2/c1-3-5-9-6(8)7-4-2/h3-5H2,1-2H3,(H,7,8)", "smiles": "CCCSC(=S)NCC"}, {"compound_id": 3211599, "pref_name": "2,5-BIS(1,1-DIMETHYLBUTYL)HYDROQUINONE", "inchikey": "ZHUWKKIRCLKYNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O2/c1-7-9-17(3,4)13-11-16(20)14(12-15(13)19)18(5,6)10-8-2/h11-12,19-20H,7-10H2,1-6H3", "smiles": "CCCC(C)(C)c1cc(O)c(cc1O)C(C)(C)CCC"}, {"compound_id": 3460998, "pref_name": "[14C]FENITROXON", "inchikey": "MJNAIAPNXYJWCT-FTOQCNSHSA-N", "inchi": "InChI=1S/C9H12NO6P/c1-7-6-8(4-5-9(7)10(11)12)16-17(13,14-2)15-3/h4-6H,1-3H3/i2+2,3+2", "smiles": "[14CH3]OP(=O)(O[14CH3])Oc1ccc(c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3261358, "pref_name": "DODECANEDIOIC ACID", "inchikey": "TVIDDXQYHWJXFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)", "smiles": "OC(=O)CCCCCCCCCCC(O)=O"}, {"compound_id": 3262487, "pref_name": "3-PYRIDINECARBOXAMIDE, 2-(AMINOSULFONYL)-N,N-DIMETHYL-", "inchikey": "WYFKZPLSYVJLRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O3S/c1-11(2)8(12)6-4-3-5-10-7(6)15(9,13)14/h3-5H,1-2H3,(H2,9,13,14)", "smiles": "CN(C)C(=O)c1cccnc1S(N)(=O)=O"}, {"compound_id": 3202227, "pref_name": "2-ETHYL-2-BUTENAL", "inchikey": "IQGZCSXWIRBTRW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O/c1-3-6(4-2)5-7/h3,5H,4H2,1-2H3", "smiles": "O=CC(=CC)CC"}, {"compound_id": 3248279, "pref_name": "BENZENEACETIC ACID, .ALPHA.-PHENYL-", "inchikey": "PYHXGXCGESYPCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)", "smiles": "OC(=O)C(c1ccccc1)c1ccccc1"}, {"compound_id": 3258425, "pref_name": "TETRAHYDRODIFURO[3,4-B:3',4'-D]FURANTETRONE", "inchikey": "JASHGAIOBWYPBI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4O7/c9-5-1-2-4(8(12)15-6(2)10)13-3(1)7(11)14-5/h1-4H", "smiles": "O=C1OC(=O)C2C1OC3C(=O)OC(=O)C32"}, {"compound_id": 3442448, "pref_name": "ETHYL 3-(4-CHLORO-2-FLUORO-5-ISOPROPOXYPHENYL)-7-(METHYLTHIO)-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "UOTKOUJWALBVQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFN5O4S/c1-5-27-16(25)13-14-20-22-23(17(26)24(14)21-15(13)29-4)11-7-12(28-8(2)3)9(18)6-10(11)19/h6-8H,5H2,1-4H3", "smiles": "CCOC(=O)c1c(SC)nn2C(=O)N(N=Nc12)c3cc(OC(C)C)c(Cl)cc3F"}, {"compound_id": 3194359, "pref_name": "AMMONIUM NITRATE", "inchikey": "DVARTQFDIMZBAA-UHFFFAOYSA-O", "inchi": "InChI=1/NO3.H3N/c2-1(3)4;/h;1H3/q-1;/p+1", "smiles": "[NH4+].[O-][N+](=O)[O-]"}, {"compound_id": 3223783, "pref_name": "STEARIC ACID, MONOESTER WITH GLYCEROL MONOPALMITATE", "inchikey": "VYQDALBEQRZDPL-UHFFFAOYSA-N", "inchi": "InChI=1/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3", "smiles": "O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3203816, "pref_name": "DISODIUM 4-HYDROXY-3-[(2-METHOXYPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "TVKSEYDZBDHCSH-UHFFFAOYSA-L", "inchi": "InChI=1/C17H14N2O8S2.2Na/c1-27-14-5-3-2-4-13(14)18-19-16-15(29(24,25)26)9-10-8-11(28(21,22)23)6-7-12(10)17(16)20;;/h2-9,20H,1H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3OC)C2O)S(=O)(=O)[O-]"}, {"compound_id": 3206482, "pref_name": "5,5'-(1,1'-BIPHENYL)-2,5-DYLBIS(OXY)(2,2-DIMETHYLPENTANOIC ACID)", "inchikey": "RPGQBVHHFQUGBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34O6/c1-25(2,23(27)28)14-8-16-31-20-12-13-22(21(18-20)19-10-6-5-7-11-19)32-17-9-15-26(3,4)24(29)30/h5-7,10-13,18H,8-9,14-17H2,1-4H3,(H,27,28)(H,29,30)", "smiles": "CC(C)(CCCOc1cc(c(OCCCC(C)(C)C(=O)O)cc1)c1ccccc1)C(=O)O"}, {"compound_id": 3226434, "pref_name": "ETHYL 6-CHLORONICOTINATE", "inchikey": "ILDJJTQWIZLGPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(Cl)nc1"}, {"compound_id": 3447526, "pref_name": "RAC-1-(3-(ALLYLOXY)-2-(2,4-DICHLOROPHENYL)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "OHILTJIKJPVBGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15Cl2N3O/c1-2-5-20-8-11(7-19-10-17-9-18-19)13-4-3-12(15)6-14(13)16/h2-4,6,9-11H,1,5,7-8H2", "smiles": "Clc1ccc(C(COCC=C)Cn2cncn2)c(Cl)c1"}, {"compound_id": 3203956, "pref_name": "BENZENEMETHANOL, 4-(PHENYLAMINO)-.ALPHA.,.ALPHA.-BIS[4-(PHENYLAMINO)PHENYL]-", "inchikey": "QIVYWOAVUUJDEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H31N3O/c41-37(28-16-22-34(23-17-28)38-31-10-4-1-5-11-31,29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33/h1-27,38-41H", "smiles": "OC(c1ccc(Nc2ccccc2)cc1)(c1ccc(Nc2ccccc2)cc1)c1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3438883, "pref_name": "ETHYL 7-CHLORO-11-METHYL-4-OXO-4HPYRIMIDO[2',1':5,1][1,2,4]TRIAZOLO[4,3-A]QUINOXALINE-3-CARBOXYLATE", "inchikey": "MLESMHKUWUXVDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN5O3/c1-3-25-15(24)9-7-18-16-21-11-6-8(2)4-5-10(11)19-12(17)13(21)20-22(16)14(9)23/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)C1=CN=C2N(N=C3N2c4cc(C)ccc4N=C3Cl)C1=O"}, {"compound_id": 3459737, "pref_name": "4-(4-BROMOPHENYL)-3-(3-CHLOROPHENYL)-1-(PIPERIDIN-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "QUIDTJCSMFOVJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20BrClN4S/c21-16-7-9-18(10-8-16)26-19(15-5-4-6-17(22)13-15)23-25(20(26)27)14-24-11-2-1-3-12-24/h4-10,13H,1-3,11-12,14H2", "smiles": "Clc1cccc(c1)C2=NN(CN3CCCCC3)C(=S)N2c4ccc(Br)cc4"}, {"compound_id": 3247584, "pref_name": "2-AMINO-1,5-DIHYDRO-1-OCTADECYL-4H-IMIDAZOL-4-ONE", "inchikey": "BGDNOTJTWDMFQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20(25)23-21(24)22/h2-19H2,1H3,(H2,22,23,25)", "smiles": "CCCCCCCCCCCCCCCCCCN1CC(=O)N=C1N"}, {"compound_id": 3214789, "pref_name": "LOTAUSTRALIN", "inchikey": "WEWBWVMTOYUPHH-QHAQEBJBSA-N", "inchi": "InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1", "smiles": "CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3200114, "pref_name": "2-(DICYCLOHEXYLPHOSPHINO)BIPHENYL", "inchikey": "LCSNDSFWVKMJCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31P/c1-4-12-20(13-5-1)23-18-10-11-19-24(23)25(21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1,4-5,10-13,18-19,21-22H,2-3,6-9,14-17H2", "smiles": "C1CCC(CC1)P(C1CCCCC1)c1ccccc1-c1ccccc1"}, {"compound_id": 3436276, "pref_name": "4-[5-(2,5-DIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL]-PYRIDINE", "inchikey": "QNHVHRHKASWYHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O2/c1-20-12-3-4-16(21-2)13(9-12)15-10-14(18-19-15)11-5-7-17-8-6-11/h3-9,15,19H,10H2,1-2H3", "smiles": "COc1ccc(OC)c(c1)C2CC(=NN2)c3ccncc3"}, {"compound_id": 3203178, "pref_name": "PHENOL, 2,6-BIS[[3-(1,1-DIMETHYLETHYL)-2-HYDROXY-5-METHYLPHENYL]METHYL]-4-METHYL-", "inchikey": "LKALLEFLBKHPTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40O3/c1-18-10-21(16-23-12-19(2)14-25(28(23)33)30(4,5)6)27(32)22(11-18)17-24-13-20(3)15-26(29(24)34)31(7,8)9/h10-15,32-34H,16-17H2,1-9H3", "smiles": "Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(O)c(Cc2c(O)c(cc(C)c2)C(C)(C)C)c1"}, {"compound_id": 3250910, "pref_name": "2-PROPENOIC ACID, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-OCTADECAFLUORODODECYL ESTER", "inchikey": "JIFGTNPOBGCFCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F18O2/c1-3-6(34)35-5-4-8(18,19)10(22,23)12(26,27)14(30,31)15(32,33)13(28,29)11(24,25)9(20,21)7(2,16)17/h3H,1,4-5H2,2H3", "smiles": "CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C"}, {"compound_id": 3243452, "pref_name": "PEMEDOLAC", "inchikey": "POEKLEWUCNVWLT-LPHOPBHVSA-N", "inchi": "InChI=1S/C22H23NO3/c1-2-25-20(24)13-19-22-21(17-10-6-7-11-18(17)23-22)16(14-26-19)12-15-8-4-3-5-9-15/h3-11,16,19,23H,2,12-14H2,1H3/t16-,19-/m0/s1", "smiles": "CCOC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)c3c1[nH]c4ccccc34"}, {"compound_id": 3454627, "pref_name": "4-CHLORO-N-(3-PHENYL-2-PROPYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "QAKPSNXPBIMXCB-HTXNQAPBSA-N", "inchi": "InChI=1S/C17H16ClN3S/c1-2-12-21-16(13-6-4-3-5-7-13)20-17(22-21)19-15-10-8-14(18)9-11-15/h3-11H,2,12H2,1H3/b19-17+", "smiles": "CCCN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3ccccc3"}, {"compound_id": 3455284, "pref_name": "6-METHYL-3-(2-(TRIFLUOROMETHYL)BENZYLOXY)-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "LRNXLTKWKTUXGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F6N2O/c1-12-9-16(13-6-4-7-15(10-13)19(21,22)23)18(28-27-12)29-11-14-5-2-3-8-17(14)20(24,25)26/h2-10H,11H2,1H3", "smiles": "Cc1cc(c(OCc2ccccc2C(F)(F)F)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3211059, "pref_name": "SODIUM SILICATE (NA2SIO3)", "inchikey": "NTHWMYGWWRZVTN-UHFFFAOYSA-N", "inchi": "InChI=1S/2Na.O3Si/c;;1-4(2)3/q2*+1;-2", "smiles": "[Na+].[Na+].[O-][Si]([O-])=O"}, {"compound_id": 3243533, "pref_name": "GLYCINE, N-[(1,1-DIMETHYLETHOXY)CARBONYL]-", "inchikey": "VRPJIFMKZZEXLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)", "smiles": "CC(C)(C)OC(=O)NCC(=O)O"}, {"compound_id": 3261567, "pref_name": "SORBITAN  DISTEARATE", "inchikey": "CFSBKZAGHNEMSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)48-38(35-43)42-41(37(44)36-47-42)49-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-44H,3-36H2,1-2H3/t37-,38+,41+,42?/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)C1OC[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3436498, "pref_name": "N'-(2-ETHOXY-3-(MORPHOLINOMETHYL)BENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "NVBXCYXVJKNKBK-HMAPJEAMSA-N", "inchi": "InChI=1S/C20H24N4O3/c1-2-27-19-17(14-22-23-20(25)16-6-8-21-9-7-16)4-3-5-18(19)15-24-10-12-26-13-11-24/h3-9,14H,2,10-13,15H2,1H3,(H,23,25)/b22-14-", "smiles": "CCOc1c(CN2CCOCC2)cccc1\\C=N/NC(=O)c3ccncc3"}, {"compound_id": 3238172, "pref_name": "C16 ALKYL AMINE OXIDE", "inchikey": "UGRAUXIAHWWDHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-17H2,1H3", "smiles": "[O-][NH2+]CCCCCCCCCCCCCCCC"}, {"compound_id": 3457722, "pref_name": "4-(4-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YLAMINO)-N-(THIAZOL-2-YL)BENZENESULFONAMIDE", "inchikey": "JKEKTNKQNJPFHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N6O4S2/c27-25-17-12-22-19(24-18(17)30-13-14-4-2-1-3-5-14)23-15-6-8-16(9-7-15)32(28,29)26-20-21-10-11-31-20/h6-12,14H,1-5,13H2,(H,21,26)(H,22,23,24)", "smiles": "O=Nc1cnc(Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)nc1OCC4CCCCC4"}, {"compound_id": 3451167, "pref_name": "2-(2-(4-FLUOROBENZYLIDENE)HYDRAZINYL)-N-(4-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)PHENYL)ACETAMIDE", "inchikey": "PXURZFULDFMWHM-VULFUBBASA-N", "inchi": "InChI=1S/C24H20FN5O2/c1-16-28-22-5-3-2-4-21(22)24(32)30(16)20-12-10-19(11-13-20)29-23(31)15-27-26-14-17-6-8-18(25)9-7-17/h2-14,27H,15H2,1H3,(H,29,31)/b26-14+", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(NC(=O)CN\\N=C\\c4ccc(F)cc4)cc3"}, {"compound_id": 3450859, "pref_name": "4-CHLORO-3-ISOBUTYL-1-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UYSCAHNCBGHSPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClF3N5OS/c1-5(2)4-6-7(13)8(21(3)20-6)9(22)17-11-19-18-10(23-11)12(14,15)16/h5H,4H2,1-3H3,(H,17,19,22)", "smiles": "CC(C)Cc1nn(C)c(C(=O)Nc2nnc(s2)C(F)(F)F)c1Cl"}, {"compound_id": 3444316, "pref_name": "3BETA-HYDROXY-16ALPHA-(2-HYDROXY PROPOXY)PREGN-5-EN-20-ONE", "inchikey": "JVWWFEOMVKKXBP-GDIKHBOESA-N", "inchi": "InChI=1S/C24H38O4/c1-14(25)13-28-21-12-20-18-6-5-16-11-17(27)7-9-23(16,3)19(18)8-10-24(20,4)22(21)15(2)26/h5,14,17-22,25,27H,6-13H2,1-4H3/t14?,17-,18+,19-,20-,21+,22-,23-,24-/m0/s1", "smiles": "CC(O)CO[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)C"}, {"compound_id": 3246688, "pref_name": "ENDO-BORNEOL", "inchikey": "DTGKSKDOIYIVQL-WEDXCCLWSA-N", "inchi": "InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/s2", "smiles": "CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2"}, {"compound_id": 3439129, "pref_name": "N-{5-[(4-METHOXY-2-HYDROXYPHENYL)METHYLENE]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}CARBOXAMIDE", "inchikey": "WLAVGEOYIIRNDD-ZXSNDDASSA-N", "inchi": "InChI=1S/C39H30N4O6S/c1-23-7-9-24(10-8-23)35-40-32-6-4-3-5-31(32)37(47)42(35)28-16-11-25(12-17-28)36(46)41-43-38(48)34(21-27-15-20-30(49-2)22-33(27)45)50-39(43)26-13-18-29(44)19-14-26/h3-22,39,44-45H,1-2H3,(H,41,46)/b34-21-", "smiles": "COc1ccc(\\C=C\\2/SC(N(NC(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccc(C)cc6)C2=O)c7ccc(O)cc7)c(O)c1"}, {"compound_id": 3250448, "pref_name": ".BETA.-ALANINE, N-[3-(ACETYLAMINO)-4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]-N-(3-ETHOXY-3-OXOPROPYL)-, ETHYL ESTER", "inchikey": "UBJAEZNYIDXOAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28ClN5O7/c1-4-36-23(32)10-12-29(13-11-24(33)37-5-2)17-6-9-21(22(15-17)26-16(3)31)28-27-20-8-7-18(30(34)35)14-19(20)25/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,26,31)/b28-27-", "smiles": "CCOC(=O)CCN(CCC(=O)OCC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3234861, "pref_name": "3-METHYLPENTANE-2,3-DIOL", "inchikey": "RLWWHEFTJSHFRN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O2/c1-4-6(3,8)5(2)7/h5,7-8H,4H2,1-3H3", "smiles": "OC(C)C(O)(C)CC"}, {"compound_id": 3201788, "pref_name": "CINNAMIC ACID, 2,4-DIISOPROPYL-, ETHYL ESTER", "inchikey": "XRLCQRMNGQRGOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O2/c1-6-19-17(18)10-9-14-7-8-15(12(2)3)11-16(14)13(4)5/h7-13H,6H2,1-5H3", "smiles": "O=C(OCC)C=CC1=CC=C(C=C1C(C)C)C(C)C"}, {"compound_id": 2319660, "pref_name": "EZLOPITANT", "inchikey": "XPNMCDYOYIKVGB-CONSDPRKSA-N", "inchi": "InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/s1", "smiles": "COc1ccc(C(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1"}, {"compound_id": 3211515, "pref_name": "K 5407", "inchikey": "GEVXLKYQQIKELK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO3/c1-19(2,3)20-10-14(21)11-23-16-9-8-15(22)17-12-4-6-13(7-5-12)18(16)17/h8-9,12-14,20-22H,4-7,10-11H2,1-3H3", "smiles": "CC(C)(C)NCC(O)COc1ccc(O)c2C3CCC(CC3)c12"}, {"compound_id": 3445839, "pref_name": "1-(NAPHTHA[1,2-D]THIAZOL-2-YL)-3-P-TOLYLTHIOUREA", "inchikey": "RVSIEIZTYTWVIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3S2/c1-12-6-9-14(10-7-12)20-18(23)22-19-21-17-15-5-3-2-4-13(15)8-11-16(17)24-19/h2-11H,1H3,(H2,20,21,22,23)", "smiles": "Cc1ccc(NC(=S)Nc2nc3c(ccc4ccccc34)s2)cc1"}, {"compound_id": 3239156, "pref_name": "1,3-BUTANEDIOL", "inchikey": "PUPZLCDOIYMWBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3", "smiles": "CC(O)CCO"}, {"compound_id": 2319037, "pref_name": "CALCIUM LACTATE", "inchikey": "MKJXYGKVIBWPFZ-UHFFFAOYSA-L", "inchi": "InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2", "smiles": "CC(O)C(=O)[O-].CC(O)C(=O)[O-].[Ca+2]"}, {"compound_id": 3428320, "pref_name": 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"InChI=1S/C20H20N4O3S/c1-26-12-17(19(25)27-2)16-11-7-6-10-15(16)13-28-20-23-22-18(24(20)21)14-8-4-3-5-9-14/h3-12H,13,21H2,1-2H3/b17-12+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CSc2nnc(c3ccccc3)n2N"}, {"compound_id": 3204232, "pref_name": "2-((ACETYLOXY)METHOXY)ETHYL ACETATE", "inchikey": "XFEQOLXBMLXKDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O5/c1-6(8)11-4-3-10-5-12-7(2)9/h3-5H2,1-2H3", "smiles": "CC(=O)OCCOCOC(=O)C"}, {"compound_id": 3194933, "pref_name": "5-NITROTHIOPHEN-2-YLMETHYLENE DIACETATE", "inchikey": "QYESFCLSVSNRTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO6S/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3", "smiles": "CC(=O)OC(OC(=O)C)c1ccc(s1)[N+](=O)[O-]"}, {"compound_id": 3259751, "pref_name": "ALDRIN", "inchikey": "QBYJBZPUGVGKQQ-SJJAEHHWSA-N", "inchi": "InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-", "smiles": "ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl"}, {"compound_id": 3232917, "pref_name": "7-[[4-[[4-[[4-FLUORO-6-(2-SULPHOANILINO)-1,3,5-TRIAZIN-2-YL]AMINO]-2-METHYLPHENYL]AZO]-7-SULPHO-1-NAPHTHYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONIC ACID, POTASSIUM SODIUM SALT", "inchikey": "QQLXHXWMCOEODT-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H26FN9O15S5/c1-18-12-19(38-35-40-34(37)41-36(42-35)39-30-4-2-3-5-31(30)64(53,54)55)6-9-27(18)44-46-28-10-11-29(24-15-21(62(47,48)49)7-8-23(24)28)45-43-20-13-25-26(32(14-20)65(56,57)58)16-22(63(50,51)52)17-33(25)66(59,60)61/h2-17H,1H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,38,39,40,41,42)", "smiles": "[Na+].[K+].Cc1cc(Nc2nc(F)nc(Nc3ccccc3[S]([O-])(=O)=O)n2)ccc1N=Nc4ccc(N=Nc5cc6c(cc(cc6[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(c5)[S]([O-])(=O)=O)c7cc(ccc47)[S]([O-])(=O)=O"}, {"compound_id": 3239260, "pref_name": "(2E,6Z)-DODECA-2,6-DIENOL", "inchikey": "UFPCISMLRCAWMQ-JFEAUALZSA-N", "inchi": "InChI=1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3", "smiles": "OCC=CCCC=CCCCCC"}, {"compound_id": 3203516, "pref_name": "ENVIRADENE", "inchikey": "BFPYUXIFGJJYHU-AYSLTRBKSA-N", "inchi": "InChI=1S/C19H21N3O2S/c1-4-16(14-8-6-5-7-9-14)15-10-11-17-18(12-15)22(19(20)21-17)25(23,24)13(2)3/h4-13H,1-3H3,(H2,20,21)/b16-4+", "smiles": "C/C=C(c1ccccc1)/c2ccc3nc(N)n(c3c2)[S](=O)(=O)C(C)C"}, {"compound_id": 3252224, "pref_name": "N-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-N-[4-HYDROXY-1-METHYL-2-[(TETRAHYDROFURFURYL)DITHIO]BUT-1-EN-1-YL]FORMAMIDE MONOHYDROCHLORIDE", "inchikey": "OPGOLNDOMSBSCW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26N4O3S2.ClH/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18;/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20);1H", "smiles": "Cl.Cc2ncc(CN(C=O)C(C)=C(SSCC1CCCO1)CCO)c(N)n2"}, {"compound_id": 3431107, "pref_name": "(6-CHLORO-7-METHYL-1,1-DIOXO-1H-1LAMBDA*6*-BENZO[1,4,2]DITHIAZIN-3-YL)-(4-METHOXY-PHENYL)-METHANONE", "inchikey": "QXRMJKXJDJZAIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNO4S2/c1-9-7-14-13(8-12(9)17)23-16(18-24(14,20)21)15(19)10-3-5-11(22-2)6-4-10/h3-8H,1-2H3", "smiles": "COc1ccc(cc1)C(=O)C2=NS(=O)(=O)c3cc(C)c(Cl)cc3S2"}, {"compound_id": 3428306, "pref_name": "1-HYDROXY-NAPHTHALENE-2-CARBOXYLIC ACID ETHYL ESTER ", "inchikey": "NYOUMBFXFQZOLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c1-2-16-13(15)11-8-7-9-5-3-4-6-10(9)12(11)14/h3-8,14H,2H2,1H3", "smiles": "CCOC(=O)c1ccc2ccccc2c1O"}, {"compound_id": 3213886, "pref_name": "9-\u200bOCTADECENOYL CHLORIDE", "inchikey": "MLQBTMWHIOYKKC-UHFFFAOYSA-N", "smiles": "CCCCCCCCC=CCCCCCCCC(Cl)=O"}, {"compound_id": 3448930, "pref_name": "5-(ISOPENTYLOXY)-2-METHYL-2,3-DIHYDROBENZOFURAN", "inchikey": "AKIXJLNQTIMSRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-10(2)6-7-15-13-4-5-14-12(9-13)8-11(3)16-14/h4-5,9-11H,6-8H2,1-3H3", "smiles": "CC(C)CCOc1ccc2OC(C)Cc2c1"}, {"compound_id": 3209746, "pref_name": "3-TERT-BUTYLPHENYL SEC-BUTYLCARBAMATE", "inchikey": "CLBKYQXZXVDEPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c1-6-11(2)16-14(17)18-13-9-7-8-12(10-13)15(3,4)5/h7-11H,6H2,1-5H3,(H,16,17)", "smiles": "CCC(C)NC(=O)OC1=CC=CC(=C1)C(C)(C)C"}, {"compound_id": 3450217, "pref_name": "(S)-1-(2,6-DICHLOROPHENYL)-3-(1-PHENYLETHYL)UREA", "inchikey": "CUDAXBABTOLCBT-JTQLQIEISA-N", "inchi": "InChI=1S/C15H14Cl2N2O/c1-10(11-6-3-2-4-7-11)18-15(20)19-14-12(16)8-5-9-13(14)17/h2-10H,1H3,(H2,18,19,20)/t10-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1c(Cl)cccc1Cl)c2ccccc2"}, {"compound_id": 3447282, "pref_name": "N-(4-CHLOROPHENYL)-4-(DIFLUOROMETHYLTHIO)-N-ISOPROPYL-5-METHYL-3-OXOISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "OHPHVKYEZDZCTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClF2N2O3S/c1-8(2)19(11-6-4-10(16)5-7-11)15(22)20-13(21)12(9(3)23-20)24-14(17)18/h4-8,14H,1-3H3", "smiles": "CC(C)N(C(=O)N1OC(=C(SC(F)F)C1=O)C)c2ccc(Cl)cc2"}, {"compound_id": 3230523, "pref_name": "17-HYDROXY-6-METHYLENEPREGN-4-ENE-3,20-DIONE 17-ACETATE", "inchikey": "YCDZXIYKJHQMIG-GQFGMJRRSA-N", "inchi": "InChI=1/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13,18-20H,1,6-12H2,2-5H3", "smiles": "O=C(OC1(C(=O)C)CCC2C3CC(=C)C4=CC(=O)CCC4(C)C3CCC21C)C"}, {"compound_id": 3224255, "pref_name": "ALLYLUREA", "inchikey": "VPJDULFXCAQHRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)", "smiles": "NC(=O)NCC=C"}, {"compound_id": 3199413, "pref_name": "R-CATHINONE", "inchikey": "PUAQLLVFLMYYJJ-SSDOTTSWSA-N", "inchi": "InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m1/s1", "smiles": "CC(C(=O)C1=CC=CC=C1)N"}, {"compound_id": 3204119, "pref_name": "2,4,6-TRIIODOTRIMESIC ACID", "inchikey": "YLJAKJSGUDBOHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3I3O6/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h(H,13,14)(H,15,16)(H,17,18)", "smiles": "OC(=O)c1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I"}, {"compound_id": 3219899, "pref_name": "BIS(2-CHLOROCYCLOPENTYL) KETONE", "inchikey": "XUHWMEBMZCGMMW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16Cl2O/c12-9-5-1-3-7(9)11(14)8-4-2-6-10(8)13/h7-10H,1-6H2", "smiles": "O=C(C1CCCC1Cl)C2CCCC2Cl"}, {"compound_id": 3197933, "pref_name": "BENZENESULFONAMIDE, 4-CHLORO-N,N-DIMETHYL-3-NITRO-", "inchikey": "HBTAOSGHCXUEKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN2O4S/c1-10(2)16(14,15)6-3-4-7(9)8(5-6)11(12)13/h3-5H,1-2H3", "smiles": "CN(C)S(=O)(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3440557, "pref_name": "3,15-DIACETYLNIVALENOL", "inchikey": "UBLWKPLOERTPQX-IGOAPCCUSA-N", "inchi": "InChI=1S/C20H26O9/c1-9-5-14-19(7-26-10(2)21,16(25)15(9)24)18(4)13(23)6-12(28-11(3)22)17(29-14)20(18)8-27-20/h5,12-14,16-17,23,25H,6-8H2,1-4H3/t12-,13-,14-,16-,17-,18-,19-,20-/m1/s1", "smiles": "CC(=O)OC[C@]12[C@H](O)C(=O)C(=C[C@H]1O[C@@H]3[C@@H](C[C@@H](O)[C@@]2(C)[C@@]34CO4)OC(=O)C)C"}, {"compound_id": 3452133, "pref_name": "N-ALLYL-N-(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)-4-NITROBENZAMIDE", "inchikey": "GTGLZPALDNZNII-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H38N4O5S/c1-3-21-35(32(37)27-14-16-30(17-15-27)36(38)39)29-19-23-34(24-20-29)22-18-28(26-10-6-4-7-11-26)25-33(2)42(40,41)31-12-8-5-9-13-31/h3-17,28-29H,1,18-25H2,2H3", "smiles": "CN(CC(CCN1CCC(CC1)N(CC=C)C(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3259272, "pref_name": "TRISODIUM [3-[[3-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-2-HYDROXY-5-SULPHOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATO(5-)]CUPRATE(3-)", "inchikey": "PIXSIECLPWYJFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12ClF2N5O11S3/c21-14-18(22)25-20(23)26-19(14)24-11-5-9(41(34,35)36)6-12(17(11)30)27-28-15-13(42(37,38)39)4-7-3-8(40(31,32)33)1-2-10(7)16(15)29/h1-6,29-30H,(H,24,25,26)(H,31,32,33)(H,34,35,36)(H,37,38,39)", "smiles": "[Na+].[Na+].[Na+].[Cu++].[O-]c1c(Nc2nc(F)nc(F)c2Cl)cc(cc1N=Nc3c([O-])c4ccc(cc4cc3[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3440105, "pref_name": "3-(2-METHOXYPHENETHYL)-4-(4-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "TWMVOOVOUIOTBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3/c1-23-15-10-8-14(9-11-15)21-17(19-20-18(21)22)12-7-13-5-3-4-6-16(13)24-2/h3-6,8-11H,7,12H2,1-2H3,(H,20,22)", "smiles": "COc1ccc(cc1)N2C(=O)NN=C2CCc3ccccc3OC"}, {"compound_id": 3427101, "pref_name": "2-PENTANOL", "inchikey": "JYVLIDXNZAXMDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3", "smiles": "CCCC(C)O"}, {"compound_id": 2320572, "pref_name": "RG3487", "inchikey": "TXCYUSKWBHUVEP-CYBMUJFWSA-N", "inchi": "InChI=1S/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/t13-/m1/s1", "smiles": "O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12"}, {"compound_id": 3212102, "pref_name": "CYCLOHEXEN-1-YLBENZENE", "inchikey": "WCMSFBRREKZZFL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2", "smiles": "C=1C=CC(=CC1)C2=CCCCC2"}, {"compound_id": 3451833, "pref_name": "2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)-N-(4-FLUOROPHENYL)ACETAMIDE", "inchikey": "HQKCMIAMVQAQHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17FN4O3S/c1-12-19-18(15-5-3-4-6-16(15)28(26,27)23(19)2)22-24(12)11-17(25)21-14-9-7-13(20)8-10-14/h3-10H,11H2,1-2H3,(H,21,25)", "smiles": "CN1c2c(C)n(CC(=O)Nc3ccc(F)cc3)nc2c4ccccc4S1(=O)=O"}, {"compound_id": 3223051, "pref_name": "(CARBOXYLATOMETHYL)DIMETHYL(2-STEAROYLOXYETHYL)AMMONIUM", "inchikey": "SAIRUYBSQSGGMI-UHFFFAOYSA-N", "inchi": "InChI=1/C24H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-21-20-25(2,3)22-23(26)27/h4-22H2,1-3H3", "smiles": "O=C([O-])C[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3437724, "pref_name": "2-CHLORO-3-[3-(3-CHLOROTHIOPHEN-2-YL)-4,5-DIHYDRO-1HPYRAZOL-5-YL]-7-METHYLQUINOLINE", "inchikey": "YXLWPRMAXINOTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl2N3S/c1-9-2-3-10-7-11(17(19)20-13(10)6-9)14-8-15(22-21-14)16-12(18)4-5-23-16/h2-7,14,21H,8H2,1H3", "smiles": "Cc1ccc2cc(C3CC(=NN3)c4sccc4Cl)c(Cl)nc2c1"}, {"compound_id": 3248994, "pref_name": "GAMMA-GLUTAMYL-VALYL-GLYCINE", "inchikey": "HJXBLWNEFLKSSL-OIBJUYFYSA-N", "inchi": "InChI=1S/C12H21N3O6/c1-6(2)10(11(19)14-5-9(17)18)15-8(16)4-3-7(13)12(20)21/h6-7,10H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,10+/m0/s1", "smiles": "CC(C)[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N"}, {"compound_id": 3428975, "pref_name": "9-(BUT-3-YNYL)-2-FLUORO-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE ", "inchikey": "GZVAJPDUVUJTAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20FN5O3/c1-5-6-7-25-14(22-15-17(21)23-19(20)24-18(15)25)10-11-8-12(26-2)16(28-4)13(9-11)27-3/h1,8-9H,6-7,10H2,2-4H3,(H2,21,23,24)", "smiles": "COc1cc(Cc2nc3c(N)nc(F)nc3n2CCC#C)cc(OC)c1OC"}, {"compound_id": 3452586, "pref_name": "10-(1-ALLYL-6-METHOXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,7,7-TRIMETHYL-7,8-DIHYDROPYRANO[4,3-B]CHROMENE-1,9(6H,10H)-DIONE", "inchikey": "JRZRYQPIXYDAIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27NO6/c1-6-9-29-19-8-7-17(33-5)11-16(19)12-18(26(29)31)23-24-20(30)13-28(3,4)14-22(24)35-21-10-15(2)34-27(32)25(21)23/h6-8,10-12,23H,1,9,13-14H2,2-5H3", "smiles": "COc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C4=C(CC(C)(C)CC4=O)OC5=C3C(=O)OC(=C5)C"}, {"compound_id": 3199651, "pref_name": "2-CYANO-N-(3,4-DICHLOROPHENYL)ACETAMIDE", "inchikey": "HXXDPDIVNQZPCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl2N2O/c10-7-2-1-6(5-8(7)11)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)", "smiles": "Clc1c(Cl)cc(NC(=O)CC#N)cc1"}, {"compound_id": 3429990, "pref_name": "1-(5-BROMO-2-METHOXYPHENETHYL)-3-(THIAZOL-2-YL)THIOUREA ", "inchikey": "DCXXRUXBIXIQKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14BrN3OS2/c1-18-11-3-2-10(14)8-9(11)4-5-15-12(19)17-13-16-6-7-20-13/h2-3,6-8H,4-5H2,1H3,(H2,15,16,17,19)", "smiles": "COc1ccc(Br)cc1CCNC(=S)Nc2nccs2"}, {"compound_id": 3455071, "pref_name": "BENZOIC ACID(1R,4S,5S,6R,7S,8R,9R,12R)-5,6,8,12-TETRAACETOXY-4ACETYL-2,10,10-TRIMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-7-YL ESTER", "inchikey": "YVFCBIZXGOYZBC-HTSRGMDFSA-N", "inchi": "InChI=1S/C31H38O12/c1-15-14-22(16(2)32)25(39-18(4)34)31(42-20(6)36)27(41-28(37)21-12-10-9-11-13-21)24(38-17(3)33)23-26(40-19(5)35)30(15,31)43-29(23,7)8/h9-13,15,22-27H,14H2,1-8H3/t15?,22-,23-,24-,25+,26-,27+,30-,31-/m1/s1", "smiles": "CC1C[C@@H]([C@H](OC(=O)C)[C@@]2(OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)C)[C@@H]4[C@@H](OC(=O)C)[C@]12OC4(C)C)C(=O)C"}, {"compound_id": 3225325, "pref_name": "PROPENYLBENZENE", "inchikey": "QROGIFZRVHSFLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+", "smiles": "C/C=C/c1ccccc1"}, {"compound_id": 3458411, "pref_name": "6-BENZYL-5-HYDROXY-1-((3-METHYL-1H-INDAZOL-5-YL)METHYL)-4-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "JALUYHXLIZTRMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N4O2/c1-19-23-16-22(13-14-24(23)31-30-19)18-32-26(17-21-10-6-3-7-11-21)27(33)25(29-28(32)34)15-12-20-8-4-2-5-9-20/h2-11,13-14,16,25-27,33H,12,15,17-18H2,1H3,(H,29,34)(H,30,31)", "smiles": "Cc1n[nH]c2ccc(CN3C(Cc4ccccc4)C(O)C(CCc5ccccc5)NC3=O)cc12"}, {"compound_id": 3246651, "pref_name": "3,3-DIMETHYL-2-OXOBUTYRIC ACID", "inchikey": "IAWVHZJZHDSEOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)", "smiles": "CC(C)(C)C(=O)C(=O)O"}, {"compound_id": 3206281, "pref_name": "NONYL CYCLOHEXANECARBOXYLATE", "inchikey": "VRJLOADUMBZEBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-11-14-18-16(17)15-12-9-8-10-13-15/h15H,2-14H2,1H3", "smiles": "CCCCCCCCCOC(=O)C1CCCCC1"}, {"compound_id": 3242784, "pref_name": "1-METHYLPROPYL CYCLOHEXANECARBOXYLATE", "inchikey": "ZCNBPOAOAOYPLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-3-9(2)13-11(12)10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3", "smiles": "O=C(OC(C)CC)C1CCCCC1"}, {"compound_id": 3234646, "pref_name": "3,5,5-TRIMETHYLCYCLOHEXENE", "inchikey": "CBERVMGFVLWZSU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16/c1-8-5-4-6-9(2,3)7-8/h4-5,8H,6-7H2,1-3H3", "smiles": "C1=CC(C)CC(C)(C)C1"}, {"compound_id": 3221012, "pref_name": "O-IODOBENZYLAMINE HYDROCHLORIDE", "inchikey": "GAEPVUMSCPGMFX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8IN.ClH/c8-7-4-2-1-3-6(7)5-9;/h1-4H,5,9H2;1H", "smiles": "Cl.IC=1C=CC=CC1CN"}, {"compound_id": 3248236, "pref_name": "2,2,4-TRICHLORO-N,N-DIETHYL-3-OXOBUTYRAMIDE", "inchikey": "PDMMOWMWGAVYQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12Cl3NO2/c1-3-12(4-2)7(14)8(10,11)6(13)5-9/h3-5H2,1-2H3", "smiles": "CCN(CC)C(=O)C(Cl)(Cl)C(=O)CCl"}, {"compound_id": 3218102, "pref_name": "3-METHYLUNDECANAL", "inchikey": "SXYARAIVIPVMGK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-3-4-5-6-7-8-9-12(2)10-11-13/h11-12H,3-10H2,1-2H3", "smiles": "O=CCC(C)CCCCCCCC"}, {"compound_id": 3249470, "pref_name": "1-IMIDAZOLIDINEACETIC ACID, 4-OXO-3-PHENYL-2-THIOXO-", "inchikey": "RKOKREQSBUSBRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O3S/c14-9-6-12(7-10(15)16)11(17)13(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)", "smiles": "OC(=O)CN1CC(=O)N(C1=S)c1ccccc1"}, {"compound_id": 3437368, "pref_name": "3-{2-[4-(4-NITRO-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-5,5-DIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "LZETYOAUCIGYJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N5O4/c33-25-27(21-7-3-1-4-8-21,22-9-5-2-6-10-22)28-26(34)31(25)20-17-29-15-18-30(19-16-29)23-11-13-24(14-12-23)32(35)36/h1-14H,15-20H2,(H,28,34)", "smiles": "[O-][N+](=O)c1ccc(cc1)N2CCN(CCN3C(=O)NC(C3=O)(c4ccccc4)c5ccccc5)CC2"}, {"compound_id": 3444083, "pref_name": "3-METHYL 5-N-OCTYL 2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "FPKHRIZMEOMLJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N2O6/c1-5-6-7-8-9-10-14-32-24(28)21-17(3)25-16(2)20(23(27)31-4)22(21)18-12-11-13-19(15-18)26(29)30/h11-13,15,22,25H,5-10,14H2,1-4H3", "smiles": "CCCCCCCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C"}, {"compound_id": 3218240, "pref_name": "TRICHLORO(HEXADECYL)SILANE", "inchikey": "RYPYGDUZKOPBEL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H33Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3", "smiles": "Cl[Si](Cl)(Cl)CCCCCCCCCCCCCCCC"}, {"compound_id": 3261790, "pref_name": "HYDRAZINECARBOXAMIDE, 2-(1-METHYLETHYLIDENE)-", "inchikey": "HQDAJGNZGNZGCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)", "smiles": "CC(=NNC(=O)N)C"}, {"compound_id": 3247902, "pref_name": "(PERFLUORO-15-METHYLHEXADECYL)ETHYL METHACRYLATE", "inchikey": "BEMICOOQLAQVTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H9F35O2/c1-5(2)6(59)60-4-3-7(24,25)9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)20(49,50)18(45,46)16(41,42)14(37,38)12(33,34)10(29,30)8(26,22(53,54)55)23(56,57)58/h1,3-4H2,2H3", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)COC(=O)C(C)=C"}, {"compound_id": 3238830, "pref_name": "BIS[1-PHENYL-2,5,8,11,14-PENTAOXAHEXADECAN-16-YL] HYDROGEN PHOSPHATE", "inchikey": "CXZCZDXBXGKRQH-UHFFFAOYSA-N", "inchi": "InChI=1/C34H55O14P/c35-49(36,47-29-27-43-21-19-39-13-11-37-15-17-41-23-25-45-31-33-7-3-1-4-8-33)48-30-28-44-22-20-40-14-12-38-16-18-42-24-26-46-32-34-9-5-2-6-10-34/h1-10H,11-32H2,(H,35,36)", "smiles": "O=P(O)(OCCOCCOCCOCCOCCOCC=1C=CC=CC1)OCCOCCOCCOCCOCCOCC=2C=CC=CC2"}, {"compound_id": 2128349, "pref_name": "TALNETANT", "inchikey": "BIAVGWDGIJKWRM-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1", "smiles": "CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1"}, {"compound_id": 3457507, "pref_name": "4-BENZYLIDENE-1-(4-OXO-2-PHENYL-4H-CHROMEN-6-YL)-2-PHENYL-1H-IMIDAZOL-5-ONE", "inchikey": "CIZGUNIBSDDCOQ-NLRVBDNBSA-N", "inchi": "InChI=1S/C31H20N2O3/c34-27-20-29(22-12-6-2-7-13-22)36-28-17-16-24(19-25(27)28)33-30(23-14-8-3-9-15-23)32-26(31(33)35)18-21-10-4-1-5-11-21/h1-20H/b26-18+", "smiles": "O=C1C=C(Oc2ccc(cc12)N3C(=O)\\C(=C/c4ccccc4)\\N=C3c5ccccc5)c6ccccc6"}, {"compound_id": 3255836, "pref_name": "[4-(3,3,4,4,5,5,6,6,6-NONAFLUOROHEXYL)PHENYL]METHANOL", "inchikey": "RCEZZFWALYXONB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11F9O/c14-10(15,11(16,17)12(18,19)13(20,21)22)6-5-8-1-3-9(7-23)4-2-8/h1-4,23H,5-7H2", "smiles": "OCC1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3218105, "pref_name": "2-((4-AMINOPHENYL)METHYL)-6-ETHYLANILINE", "inchikey": "NKPWHKMEUAGMBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2/c1-2-12-4-3-5-13(15(12)17)10-11-6-8-14(16)9-7-11/h3-9H,2,10,16-17H2,1H3", "smiles": "CCc1cccc(Cc2ccc(N)cc2)c1N"}, {"compound_id": 3260712, "pref_name": "BIS(2-ETHYLHEXYL) PHENYLPHOSPHONATE", "inchikey": "POYAQWAYIGGXOL-UHFFFAOYSA-N", "inchi": "InChI=1/C22H39O3P/c1-5-9-14-20(7-3)18-24-26(23,22-16-12-11-13-17-22)25-19-21(8-4)15-10-6-2/h11-13,16-17,20-21H,5-10,14-15,18-19H2,1-4H3", "smiles": "O=P(OCC(CC)CCCC)(OCC(CC)CCCC)C=1C=CC=CC1"}, {"compound_id": 3246196, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-DIPHENOXY-", "inchikey": "ADJYQFBOMQAMAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16O4/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18/h1-16H", "smiles": "O=C1c2cccc(Oc3ccccc3)c2C(=O)c2c1cccc2Oc1ccccc1"}, {"compound_id": 3429834, "pref_name": "2,5-DIHYDROXY-7-METHYL-1,4-NAPHTHOQUINONE ", "inchikey": "KVXSFHXUTPSVOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O4/c1-5-2-6-10(7(12)3-5)8(13)4-9(14)11(6)15/h2-4,12,14H,1H3", "smiles": "Cc1cc(O)c2C(=O)C=C(O)C(=O)c2c1"}, {"compound_id": 3239315, "pref_name": "ACETIC ACID, PHENOXY-, ETHYL ESTER", "inchikey": "MGZFVSUXQXCEHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "smiles": "CCOC(=O)COc1ccccc1"}, {"compound_id": 3259588, "pref_name": "ETHANOL, 2-[2-[2-(HEXYLOXY)ETHOXY]ETHOXY]-", "inchikey": "RGICCULPCWNRAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O4/c1-2-3-4-5-7-14-9-11-16-12-10-15-8-6-13/h13H,2-12H2,1H3", "smiles": "CCCCCCOCCOCCOCCO"}, {"compound_id": 3194325, "pref_name": "N-CYCLOHEXYL-P-ETHOXYANILINE", "inchikey": "MNXAOJGEPQJONJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO/c1-2-16-14-10-8-13(9-11-14)15-12-6-4-3-5-7-12/h8-12,15H,2-7H2,1H3", "smiles": "CCOc1ccc(NC2CCCCC2)cc1"}, {"compound_id": 3205607, "pref_name": "PROPANE-1,3-DIYL BIS(4-AMINOBENZOATE)", "inchikey": "YPACMOORZSDQDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O4/c18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13/h2-9H,1,10-11,18-19H2", "smiles": "Nc1ccc(cc1)C(=O)OCCCOC(=O)c1ccc(N)cc1"}, {"compound_id": 3194656, "pref_name": "ANGOROSIDE C", "inchikey": "KLQXMRBGMLHBBQ-FUNGFBQYSA-N", "inchi": "InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21-,24+,26+,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1", "smiles": "COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)C=Cc4ccc(O)c(OC)c4)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H]2O)cc1O"}, {"compound_id": 3227960, "pref_name": "ISOBUTENE", "inchikey": "VQTUBCCKSQIDNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3", "smiles": "CC(C)=C"}, {"compound_id": 3450963, "pref_name": "1-(3-ISOPROPYLPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "MXEGDAXVGVVIQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO3/c1-4-19(15-24-20-12-8-11-18(13-20)16(2)3)25-21(23)22-14-17-9-6-5-7-10-17/h5-13,16,19H,4,14-15H2,1-3H3,(H,22,23)", "smiles": "CCC(COc1cccc(c1)C(C)C)OC(=O)NCc2ccccc2"}, {"compound_id": 3430282, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-PHENYLUREA", "inchikey": "UYICFVSQIQCCIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N6O/c20-17-16-15(10-11-21-18(16)25-24-17)12-6-8-14(9-7-12)23-19(26)22-13-4-2-1-3-5-13/h1-11H,(H2,22,23,26)(H3,20,21,24,25)", "smiles": "Nc1n[nH]c2nccc(c3ccc(NC(=O)Nc4ccccc4)cc3)c12"}, {"compound_id": 3242721, "pref_name": "RH 0994", "inchikey": "IQEADSTVCRSHDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClO3PS2/c1-3-13-23-22(19,20-4-2)21-15-7-11-17(12-8-15)24-16-9-5-14(18)6-10-16/h5-12H,3-4,13H2,1-2H3", "smiles": "CCCS[P](=O)(OCC)Oc1ccc(Sc2ccc(Cl)cc2)cc1"}, {"compound_id": 3223228, "pref_name": "5-{2-[1-(7-ETHYL-7-HYDROXYNONA-3,5-DIEN-2-YL)-7A-METHYL-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOL", "inchikey": "LVLLALCJVJNGQQ-VCEWRGPYSA-N", "inchi": "InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14+/t21-,25-,26-,27+,28+,29-/m1/s1", "smiles": "C=C1/C(=C/C=C2CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C=C/C(O)(CC)CC)C[C@@H](O)C[C@@H]1O"}, {"compound_id": 3212150, "pref_name": "SODIUM 2-[[[2,5-DICHLORO-4-[(2-PHENYL-1H-INDOL-3-YL)AZO]PHENYL]SULPHONYL]AMINO]ETHANESULPHONATE", "inchikey": "CRRRYPHVCHHMIQ-UHFFFAOYSA-M", "inchi": "InChI=1/C22H18Cl2N4O5S2.Na/c23-16-13-20(35(32,33)25-10-11-34(29,30)31)17(24)12-19(16)27-28-22-15-8-4-5-9-18(15)26-21(22)14-6-2-1-3-7-14;/h1-9,12-13,25-26H,10-11H2,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)CCNS(=O)(=O)c1cc(Cl)c(cc1Cl)N=Nc2c4ccccc4nc2c3ccccc3"}, {"compound_id": 3252540, "pref_name": "1-CYCLOPROPYLMETHYL-4-PHENYL-6-METHOXY-2(1H)-QUINAZOLINONE", "inchikey": "VAFNJIFAZJWWNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2/c1-23-15-9-10-17-16(11-15)18(14-5-3-2-4-6-14)20-19(22)21(17)12-13-7-8-13/h2-6,9-11,13H,7-8,12H2,1H3", "smiles": "COc1ccc2N(CC3CC3)C(=O)N=C(c4ccccc4)c2c1"}, {"compound_id": 3252780, "pref_name": "9,10-DIBENZYLANTHRACENE", "inchikey": "FMVRRCDBALUUBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22/c1-3-11-21(12-4-1)19-27-23-15-7-9-17-25(23)28(20-22-13-5-2-6-14-22)26-18-10-8-16-24(26)27/h1-18H,19-20H2", "smiles": "C(c1ccccc1)c1c2ccccc2c(Cc2ccccc2)c2ccccc12"}, {"compound_id": 3246246, "pref_name": "3,3-DIMETHOXYPROPIONONITRILE", "inchikey": "JYHSJQNYYLGMEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO2/c1-7-5(8-2)3-4-6/h5H,3H2,1-2H3", "smiles": "COC(CC#N)OC"}, {"compound_id": 3256322, "pref_name": "DIPHENYL DITELLURIDE", "inchikey": "VRLFOXMNTSYGMX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10Te2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H", "smiles": "[Te]([Te]c1ccccc1)c2ccccc2"}, {"compound_id": 3240618, "pref_name": "O-(2-NAPHTHYL)PHENOL", "inchikey": "DYXBPOGHFMDEDL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12O/c17-16-8-4-3-7-15(16)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,17H", "smiles": "OC=1C=CC=CC1C=2C=CC=3C=CC=CC3C2"}, {"compound_id": 3224448, "pref_name": "1,3,3A,4,7,7A-HEXAHYDRO-1,3-DIOXO-2H-ISOINDOLE-2-HEXANOIC ACID", "inchikey": "IACNEMHLZLHRPW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,10-11H,1-2,5-9H2,(H,16,17)", "smiles": "O=C(O)CCCCCN1C(=O)C2CC=CCC2C1=O"}, {"compound_id": 3434174, "pref_name": "BUTYL 8-AMINOPHENAZINE-1-CARBOXYLATE", "inchikey": "IARKIJXFYBODPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O2/c1-2-3-9-22-17(21)12-5-4-6-14-16(12)20-15-10-11(18)7-8-13(15)19-14/h4-8,10H,2-3,9,18H2,1H3", "smiles": "CCCCOC(=O)c1cccc2nc3ccc(N)cc3nc12"}, {"compound_id": 3457760, "pref_name": "1'-[(2-ISOPROPYL-1,3-THIAZOL-4-YL)METHYL]-5-METHOXYSPIRO[FURO[3,2-B]PYRIDINE-3,3'-INDOL]-2'(1'H)-ONE", "inchikey": "ZDJYTQQELONEPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O3S/c1-13(2)20-23-14(11-29-20)10-25-16-7-5-4-6-15(16)22(21(25)26)12-28-17-8-9-18(27-3)24-19(17)22/h4-9,11,13H,10,12H2,1-3H3", "smiles": "COc1ccc2OCC3(C(=O)N(Cc4csc(n4)C(C)C)c5ccccc35)c2n1"}, {"compound_id": 3433676, "pref_name": "4-CHLORO-N-(16-OXOAZACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "UGOVYXXHEOPXDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33ClN2O3S/c22-18-13-15-20(16-14-18)28(26,27)24-19-10-7-5-3-1-2-4-6-8-12-21(25)23-17-9-11-19/h13-16,19,24H,1-12,17H2,(H,23,25)", "smiles": "Clc1ccc(cc1)S(=O)(=O)NC2CCCCCCCCCCC(=O)NCCC2"}, {"compound_id": 3203844, "pref_name": "1-BENZYL-4-(DIMETHYLAMINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "CTTXVHBXEKXREE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3O/c1-17(2)15(14(16)19)8-10-18(11-9-15)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H2,16,19)", "smiles": "CN(C)C1(CCN(Cc2ccccc2)CC1)C(=O)N"}, {"compound_id": 3216569, "pref_name": "VIROL C", "inchikey": "XOENZUAFVYYLIG-VMEIHUARSA-N", "inchi": "InChI=1S/C17H26O2/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18/h12,15,17-19H,2-4,8,10-11,13-14,16H2,1H3/b15-12+/t17-/m0/s1", "smiles": "CCCCCCC[C@@H](/C=C/C#CC#CCCCO)O"}, {"compound_id": 3253091, "pref_name": "MANNITOL HEXANITRATE", "inchikey": "DGMJZELBSFOPHH-KVTDHHQDSA-N", "inchi": "InChI=1/C6H8N6O18/c13-7(14)25-1-3(27-9(17)18)5(29-11(21)22)6(30-12(23)24)4(28-10(19)20)2-26-8(15)16/h3-6H,1-2H2", "smiles": "O=[N+]([O-])OCC(O[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])CO[N+](=O)[O-]"}, {"compound_id": 3226779, "pref_name": "BERYLLIUM ACETYLIDE", "inchikey": "UQVOJETYKFAIRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C.2Be", "smiles": "[Be]=C=[Be]"}, {"compound_id": 3203481, "pref_name": "C15 ALCOHOL, PREDOMINATELY LINEAR 26 EO", "inchikey": "RBTKBNJSSKMVCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C67H136O27/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-69-18-20-71-22-24-73-26-28-75-30-32-77-34-36-79-38-40-81-42-44-83-46-48-85-50-52-87-54-56-89-58-60-91-62-64-93-66-67-94-65-63-92-61-59-90-57-55-88-53-51-86-49-47-84-45-43-82-41-39-80-37-35-78-33-31-76-29-27-74-25-23-72-21-19-70-17-15-68/h68H,2-67H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3440202, "pref_name": "{2-[5-(5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YLSULFANYLMETHYL)-[1,3,4]-THIADIAZOL-2-YLSULFANYLMETHYL]PHENYL}-METHOXYIMINOACETIC ACID METHYL ESTER", "inchikey": "MAVNJWRYZDVRDL-WPWMEQJKSA-N", "inchi": "InChI=1S/C21H21N7O3S3/c1-12-9-13(2)28-19(22-12)23-20(26-28)32-11-16-24-25-21(34-16)33-10-14-7-5-6-8-15(14)17(27-31-4)18(29)30-3/h5-9H,10-11H2,1-4H3/b27-17+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2"}, {"compound_id": 2128701, "pref_name": "VTP-27999", "inchikey": "NXWASIVXQMMPLM-ZXMXYHOLSA-N", "inchi": "InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1", "smiles": "CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1"}, {"compound_id": 3215186, "pref_name": "HEXAHYDROINDAN", "inchikey": "BNRNAKTVFSZAFA-UHFFFAOYSA-N", "inchi": 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"inchi": "InChI=1S/C13H9NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H", "smiles": "O=C=Nc1ccccc1c2ccccc2"}, {"compound_id": 3457422, "pref_name": "4-(4-CHLOROPHENYL)-5-(2,5-DIMETHOXYSTYRYL)-4H-1,2,4-TRIAZOLE-3-THIOL", "inchikey": "SZAPSUMZRGZLGR-XCVCLJGOSA-N", "inchi": "InChI=1S/C18H16ClN3O2S/c1-23-15-8-9-16(24-2)12(11-15)3-10-17-20-21-18(25)22(17)14-6-4-13(19)5-7-14/h3-11H,1-2H3,(H,21,25)/b10-3+", "smiles": "COc1ccc(OC)c(\\C=C\\c2nnc(S)n2c3ccc(Cl)cc3)c1"}, {"compound_id": 3445615, "pref_name": "4-BROMO-5-(3,5-DIMETHYL-1-PHENYL-1H-PYRAZOL-4-YL)-3-HYDROXYFURAN-2(5H)-ONE", "inchikey": "PYOOZLCBWNCESW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13BrN2O3/c1-8-11(14-12(16)13(19)15(20)21-14)9(2)18(17-8)10-6-4-3-5-7-10/h3-7,14,19H,1-2H3", "smiles": "Cc1nn(c(C)c1C2OC(=O)C(=C2Br)O)c3ccccc3"}, {"compound_id": 3210765, "pref_name": "2-BROMOETHYL ACETATE", "inchikey": "RGHQKFQZGLKBCF-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7BrO2/c1-4(6)7-3-2-5/h2-3H2,1H3", "smiles": "O=C(OCCBr)C"}, {"compound_id": 3220646, "pref_name": "1H,1H,3H-PERFLUOROPROPYL TRIFLATE", "inchikey": "OSWSZHMBICDPQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3F7O3S/c5-2(6)3(7,8)1-14-15(12,13)4(9,10)11/h2H,1H2", "smiles": "FC(F)C(F)(F)COS(=O)(=O)C(F)(F)F"}, {"compound_id": 3239394, "pref_name": "DIPHENYL PHOSPHITE", "inchikey": "OGBPILLJZSJJRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3P/c13-16(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H/q+1", "smiles": "O=[P+](Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3238884, "pref_name": "DECAMETHYLPENTASILOXANE-1,9-DIOL", "inchikey": "MHQYXFZBMMHEST-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H32O6Si5/c1-17(2,11)13-19(5,6)15-21(9,10)16-20(7,8)14-18(3,4)12/h11-12H,1-10H3", "smiles": "C[Si](C)(O)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O"}, {"compound_id": 3427671, "pref_name": "2-(4-(3-(4-(4-CHLOROPHENYL)PIPERAZIN-1-YL)PROPOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "BMPOKXVXNLPKTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27ClN4O/c27-21-8-10-22(11-9-21)31-17-15-30(16-18-31)14-3-19-32-23-12-6-20(7-13-23)26-28-24-4-1-2-5-25(24)29-26/h1-2,4-13H,3,14-19H2,(H,28,29)", "smiles": "Clc1ccc(cc1)N2CCN(CCCOc3ccc(cc3)c4nc5ccccc5[nH]4)CC2"}, {"compound_id": 3224231, "pref_name": "TRIISOBUTYL BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "GQBWSGXZXIZPAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30O6/c1-13(2)10-25-19(22)16-7-8-17(20(23)26-11-14(3)4)18(9-16)21(24)27-12-15(5)6/h7-9,13-15H,10-12H2,1-6H3", "smiles": "CC(C)COC(=O)c1cc(C(=O)OCC(C)C)c(cc1)C(=O)OCC(C)C"}, {"compound_id": 3205558, "pref_name": "6-METHYLPYRIDAZIN-3(2H)-ONE", "inchikey": "QZWIXLPWMGHDDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)", "smiles": "Cc1n[nH]c(=O)cc1"}, {"compound_id": 3432350, "pref_name": "1-[5-(3-BROMOPHENYL)-4,5-DIHYDRO-3-(NAPHTH-1-YL)-1H-PYRAZOL-1-YL]ETHANONE ", "inchikey": "MNXREKWRNRATTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17BrN2O/c1-14(25)24-21(16-8-4-9-17(22)12-16)13-20(23-24)19-11-5-7-15-6-2-3-10-18(15)19/h2-12,21H,13H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2cccc(Br)c2)c3cccc4ccccc34"}, {"compound_id": 3202620, "pref_name": "EXO-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ACETATE", "inchikey": "KGEKLUUHTZCSIP-JBLDHEPKSA-N", "inchi": "InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3", "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C"}, {"compound_id": 3254448, "pref_name": "[SER7]MC-YR", "inchikey": "LDSNYTLQVHZIJF-SGAHCBCOSA-N", "inchi": "InChI=1S/C51H72N10O14/c1-27(23-28(2)40(75-6)25-32-11-8-7-9-12-32)14-19-35-29(3)43(65)59-37(49(71)72)20-21-41(64)56-39(26-62)48(70)55-31(5)45(67)60-38(24-33-15-17-34(63)18-16-33)47(69)61-42(50(73)74)30(4)44(66)58-36(46(68)57-35)13-10-22-54-51(52)53/h7-9,11-12,14-19,23,28-31,35-40,42,62-63H,10,13,20-22,24-26H2,1-6H3,(H,55,70)(H,56,64)(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H,61,69)(H,71,72)(H,73,74)(H4,52,53,54)/b19-14+,27-23+/t28-,29-,30-,31+,35-,36-,37+,38-,39-,40-,42+/m0/s1", "smiles": "O=C(N[C@@H](CO)C(N[C@@H](C1=O)C)=O)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3223102, "pref_name": "N-BUTYL-5-ETHYL-8-HYDROXYNAPHTHALENE-1-SULPHONAMIDE", "inchikey": "JXYVAHQNXHGAHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO3S/c1-3-5-11-17-21(19,20)15-8-6-7-13-12(4-2)9-10-14(18)16(13)15/h6-10,17-18H,3-5,11H2,1-2H3", "smiles": "CCCCNS(=O)(=O)c1cccc2c1c(O)ccc2CC"}, {"compound_id": 3457474, "pref_name": "1-(2-CHLOROPHENYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "PNQRKDQRRQJFRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24ClN9OS2/c1-36-9-11-37(12-10-36)23-14-21-18(13-22(23)33-26(39)32-20-7-3-2-6-19(20)28)25(31-16-30-21)40-27-35-34-24(38-27)17-5-4-8-29-15-17/h2-8,13-16H,9-12H2,1H3,(H2,32,33,39)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=S)Nc6ccccc6Cl"}, {"compound_id": 3229543, "pref_name": "METSULFURON", "inchikey": "UWHURBUBIHUHSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N5O6S/c1-7-14-11(17-13(15-7)24-2)16-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20/h3-6H,1-2H3,(H,19,20)(H2,14,15,16,17,18,21)", "smiles": "COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(O)=O)n1"}, {"compound_id": 3238909, "pref_name": "DIMETHYL AMINOTEREPHTHALATE", "inchikey": "DSSKDXUDARIMTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,11H2,1-2H3", "smiles": "COC(=O)c1ccc(C(=O)OC)c(N)c1"}, {"compound_id": 3205079, "pref_name": "7-(2H-NAPHTHO[1,2-D]TRIAZOL-2-YL)-3-PHENYL-2-BENZOPYRONE", "inchikey": "ZHMDPDYBWDMLGE-UHFFFAOYSA-N", "inchi": "InChI=1/C25H15N3O2/c29-25-21(16-6-2-1-3-7-16)14-18-10-12-19(15-23(18)30-25)28-26-22-13-11-17-8-4-5-9-20(17)24(22)27-28/h1-15H", "smiles": "O=C1OC=2C=C(C=CC2C=C1C=3C=CC=CC3)N4N=C5C=CC6=CC=CC=C6C5=N4"}, {"compound_id": 3218434, "pref_name": "(-)-ALPHA-CADINOL", "inchikey": "LHYHMMRYTDARSZ-BYNSBNAKSA-N", "inchi": "InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1", "smiles": "CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C"}, {"compound_id": 3198944, "pref_name": "RESCIMETOL", "inchikey": "MMUMZMIKZXSFSD-FZIHHXRQSA-N", "inchi": "InChI=1S/C33H38N2O8/c1-39-20-7-8-21-22-11-12-35-17-19-14-28(43-29(37)10-6-18-5-9-26(36)27(13-18)40-2)32(41-3)30(33(38)42-4)23(19)16-25(35)31(22)34-24(21)15-20/h5-10,13,15,19,23,25,28,30,32,34,36H,11-12,14,16-17H2,1-4H3/b10-6+/t19-,23?,25-,28-,30+,32+/m1/s1", "smiles": "CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3CC2[C@@H]1C(=O)OC)OC(=O)C=Cc6ccc(O)c(OC)c6"}, {"compound_id": 3446568, "pref_name": "3-CHLORO-N-(3,5-DICHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "YSOUPTDYVOSZMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H3Cl3F6N4O4/c14-4-1-3(12(17,18)19)2-23-11(4)24-8-9(25(27)28)6(15)5(13(20,21)22)7(16)10(8)26(29)30/h1-2H,(H,23,24)", "smiles": "[O-][N+](=O)c1c(Cl)c(c(Cl)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3456303, "pref_name": "ETHYL 2-(2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANAMIDO)ACETATE", "inchikey": "KZDRZOFIRNIPBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N2O5/c1-3-25-16(23)10-21-17(24)11(2)26-13-4-6-14(7-5-13)27-18-15(20)8-12(19)9-22-18/h4-9,11H,3,10H2,1-2H3,(H,21,24)", "smiles": "CCOC(=O)CNC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 3218368, "pref_name": "PERFLUOROEICOSANOIC ACID", "inchikey": "VLLYHFSAJNIONB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20HF39O2/c21-2(22,1(60)61)3(23,24)4(25,26)5(27,28)6(29,30)7(31,32)8(33,34)9(35,36)10(37,38)11(39,40)12(41,42)13(43,44)14(45,46)15(47,48)16(49,50)17(51,52)18(53,54)19(55,56)20(57,58)59/h(H,60,61)", "smiles": "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3204474, "pref_name": "2,6-OCTADIENE, 1-METHOXY-3,7-DIMETHYL-, (2Z)-", "inchikey": "AVJMJMPVWWWELJ-FLIBITNWSA-N", "inchi": "InChI=1S/C11H20O/c1-10(2)6-5-7-11(3)8-9-12-4/h6,8H,5,7,9H2,1-4H3/b11-8-", "smiles": "COCC=C(C)/CCC=C(C)C"}, {"compound_id": 3213270, "pref_name": "9H-FLUOREN-9-ONE, 2,4,5,7-TETRANITRO-", "inchikey": "JOERSAVCLPYNIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4N4O9/c18-13-7-1-5(14(19)20)3-9(16(23)24)11(7)12-8(13)2-6(15(21)22)4-10(12)17(25)26/h1-4H", "smiles": "[O-][N+](=O)c1cc2c(c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])C2=O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3212462, "pref_name": "3-ETHYL-2-[2-METHYL-3-[3-(3-SULPHONATOPROPYL)-3H-BENZOTHIAZOL-2-YLIDENE]PROP-1-ENYL]-5-PHENYLBENZOXAZOLIUM", "inchikey": "VJWNCYZOZWZRNV-UHFFFAOYSA-N", "inchi": "InChI=1/C29H28N2O4S2/c1-3-30-25-20-23(22-10-5-4-6-11-22)14-15-26(25)35-28(30)18-21(2)19-29-31(16-9-17-37(32,33)34)24-12-7-8-13-27(24)36-29/h4-8,10-15,18-20H,3,9,16-17H2,1-2H3", "smiles": "O=S(=O)([O-])CCCN1C(SC=2C=CC=CC21)=CC(=CC=3OC4=CC=C(C=C4[N+]3CC)C=5C=CC=CC5)C"}, {"compound_id": 3195580, "pref_name": "1-AMINO-4-((3-CHLOROPHENYL)AMINO)-2-(ETHYLSULPHONYL)ANTHRAQUINONE", "inchikey": "YXIFYSPDGDPJEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN2O4S/c1-2-30(28,29)17-11-16(25-13-7-5-6-12(23)10-13)18-19(20(17)24)22(27)15-9-4-3-8-14(15)21(18)26/h3-11,25H,2,24H2,1H3", "smiles": "CCS(=O)(=O)c1cc(Nc2cc(Cl)ccc2)c2C(=O)c3c(cccc3)C(=O)c2c1N"}, {"compound_id": 3212423, "pref_name": "(3-CHLOROPHENYL)(4-METHOXY-3-NITROPHENYL)METHANONE", "inchikey": "BBKNLCMVMVDRJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO4/c1-20-13-6-5-10(8-12(13)16(18)19)14(17)9-3-2-4-11(15)7-9/h2-8H,1H3", "smiles": "COc1ccc(cc1[N+]([O-])=O)C(=O)c1cccc(Cl)c1"}, {"compound_id": 3451888, "pref_name": "DODECYLOXYMETHYL-4-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "XOQYQXNHBQTGEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-16-23-18-21-14-12-19(13-15-21)17-20-22;/h12-15,17H,2-11,16,18H2,1H3;1H", "smiles": "[Cl-].CCCCCCCCCCCCOC[n+]1ccc(\\C=N\\O)cc1"}, {"compound_id": 3242553, "pref_name": "MC-(H4)YR", "inchikey": "PITACCAFEGTDMU-WPROKLQDSA-N", "inchi": "InChI=1S/C52H76N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-17,19,21,25,29-32,35-41,43,63H,6,12,15,18,20,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,35-,36-,37-,38-,39+,40-,41-,43+/m0/s1", "smiles": "O=C(CC[C@@H](NC([C@H]([C@@H](NC([C@@H](NC([C@H]([C@@H](NC([C@H](C[C@]1(C=C[C@@H](CC1)O)[H])N2)=O)C(O)=O)C)=O)CCCNC(N)=N)=O)/C=C/C(C)=C/[C@@H]([C@H](CC3=CC=CC=C3)OC)C)C)=O)C(O)=O)N(C(C(N[C@H](C)C2=O)=O)=C)C"}, {"compound_id": 3434388, "pref_name": "TRANS-3,4-DIHYDRO-3,4,8-TRIHYDROXYNAPHTHALEN-1(2H)-ONE", "inchikey": "HPIFRXWPEZBFHJ-PSASIEDQSA-N", "inchi": "InChI=1S/C10H10O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-3,8,10-11,13-14H,4H2/t8-,10-/m1/s1", "smiles": "O[C@@H]1CC(=O)c2c(O)cccc2[C@H]1O"}, {"compound_id": 3225618, "pref_name": "BENZENEETHANAMINE, N-PHENYL-", "inchikey": "REUFZACIJMPYOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-12-15-14-9-5-2-6-10-14/h1-10,15H,11-12H2", "smiles": "C(Cc1ccccc1)Nc1ccccc1"}, {"compound_id": 3449814, "pref_name": "(R)-1-(2-FLUORO-4-METHYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "LHZNFASYFFYZHI-GFCCVEGCSA-N", "inchi": "InChI=1S/C16H17FN2O/c1-11-8-9-15(14(17)10-11)19-16(20)18-12(2)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H2,18,19,20)/t12-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccc(C)cc1F)c2ccccc2"}, {"compound_id": 3432401, "pref_name": "MORUSINOL", "inchikey": "AFOKZNPZDXHDHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3", "smiles": "CC(C)(O)CCC1=C(Oc2c3C=CC(C)(C)Oc3cc(O)c2C1=O)c4ccc(O)cc4O"}, {"compound_id": 3225232, "pref_name": "BENZYLTECTRONIC ACID", "inchikey": "VHZXIZCTSXDLJY-UHFFFAOYSA-N", "smiles": "C1C(=O)C(C(=O)O1)CC2=CC=CC=C2"}, {"compound_id": 3456489, "pref_name": "2-CHLOROETHYL 4-(3-(2,6-DIFLUOROBENZOYL)UREIDO)-BENZENESULFONATE", "inchikey": "OGRWUCWPQFNELC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClF2N2O5S/c17-8-9-26-27(24,25)11-6-4-10(5-7-11)20-16(23)21-15(22)14-12(18)2-1-3-13(14)19/h1-7H,8-9H2,(H2,20,21,22,23)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)OCCCl"}, {"compound_id": 3237583, "pref_name": "TRANS-P-(4-PROPYLCYCLOHEXYL)PHENETOLE", "inchikey": "OXBRRUNAAVNTOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18-4-2/h10-15H,3-9H2,1-2H3", "smiles": "O(C1=CC=C(C=C1)C2CCC(CCC)CC2)CC"}, {"compound_id": 3447755, "pref_name": "N-2-(PYROL-1-YLPHENYL)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "QYKDLNPYOPMCSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O2S/c20-12-7-8-13(16(21)11-12)17(22)18-14-5-1-2-6-15(14)19-9-3-4-10-19/h1-11,20-21H,(H,18,22)", "smiles": "Oc1ccc(C(=S)Nc2ccccc2n3cccc3)c(O)c1"}, {"compound_id": 3430694, "pref_name": "7-(2-(HYDROXYIMINO)-2-(4-METHOXYPHENYL)ETHOXY)-3-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "ZQWGHAQDZITAKQ-LVWGJNHUSA-N", "inchi": "InChI=1S/C24H19NO5/c1-28-18-9-7-17(8-10-18)22(25-27)15-29-19-11-12-20-23(13-19)30-14-21(24(20)26)16-5-3-2-4-6-16/h2-14,27H,15H2,1H3/b25-22-", "smiles": "COc1ccc(cc1)\\C(=N/O)\\COc2ccc3C(=O)C(=COc3c2)c4ccccc4"}, {"compound_id": 3248864, "pref_name": "DIOCTYL SODIUM SULFOSUCCINATE", "inchikey": "RCIJACVHOIKRAP-UHFFFAOYNA-M", "inchi": "InChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25)/t18-/m0/s1", "smiles": "[Na+].CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3209267, "pref_name": "N-METHYL-3,4-METHYLENEDIOXYAMPHETAMINE", "inchikey": "CKUGRMSDBDIJRN-QMMMGPOBSA-N", "inchi": "InChI=1S/C11H17NO2/c1-3-12-8(2)6-9-4-5-10(13)11(14)7-9/h4-5,7-8,12-14H,3,6H2,1-2H3/t8-/m0/s1", "smiles": "CCN[C@@H](C)Cc1ccc(c(c1)O)O"}, {"compound_id": 3433922, "pref_name": "2-(PROPOXYCARBONYL)ALLYL 2-CHLORO-5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)BENZOATE", "inchikey": "VOPZIICQDJOEBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17Cl2F3O5/c1-3-8-29-19(27)12(2)11-30-20(28)15-10-14(5-6-16(15)22)31-18-7-4-13(9-17(18)23)21(24,25)26/h4-7,9-10H,2-3,8,11H2,1H3", "smiles": "CCCOC(=O)C(=C)COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl"}, {"compound_id": 3236113, "pref_name": "N-[(4-BROMOPHENYL)METHYL]-N-(1-OXOPENTYL)-L-VALINE", "inchikey": "MQUSOWYDELDFBC-INIZCTEOSA-N", "inchi": "InChI=1S/C17H24BrNO3/c1-4-5-6-15(20)19(16(12(2)3)17(21)22)11-13-7-9-14(18)10-8-13/h7-10,12,16H,4-6,11H2,1-3H3,(H,21,22)/t16-/m0/s1", "smiles": "CCCCC(=O)N(Cc1ccc(Br)cc1)[C@@H](C(C)C)C(O)=O"}, {"compound_id": 3208868, "pref_name": "DIMETHYL ISOPHTHALATE", "inchikey": "VNGOYPQMJFJDLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3", "smiles": "COC(=O)c1cccc(c1)C(=O)OC"}, {"compound_id": 3237154, "pref_name": "6-MORPHOLINOPURINE", "inchikey": "MEOMXKNIFWDDGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N5O/c1-3-15-4-2-14(1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)", "smiles": "C1CN(CCO1)c1ncnc2c1[nH]cn2"}, {"compound_id": 3232116, "pref_name": "1-SULFOOXYMETHYLPYRENE", "inchikey": "JEHJDOIFMGNIQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O4S/c18-22(19,20)21-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10H2,(H,18,19,20)", "smiles": "c1cc2ccc3ccc(COS(=O)(=O)O)c4ccc(c1)c2c34"}, {"compound_id": 3246717, "pref_name": "4-(METHYLTHIO)BENZALDEHYDE", "inchikey": "QRVYABWJVXXOTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3", "smiles": "CSc1ccc(C=O)cc1"}, {"compound_id": 3193111, "pref_name": "4-ISOPROPOXYANILINE", "inchikey": "MLNFMFAMNBGAQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,10H2,1-2H3", "smiles": "CC(C)Oc1ccc(N)cc1"}, {"compound_id": 3248706, "pref_name": "HEPTACOSAN-14-OL", "inchikey": "XHGCEYVOGZHRLW-UHFFFAOYSA-N", "inchi": "InChI=1/C27H56O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3", "smiles": "OC(CCCCCCCCCCCCC)CCCCCCCCCCCCC"}, {"compound_id": 3201085, "pref_name": "METHANESULFONOTHIOIC ACID, S-METHYL ESTER", "inchikey": "XYONNSVDNIRXKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3", "smiles": "CSS(=O)(=O)C"}, {"compound_id": 3434448, "pref_name": "DIACETYLVILASININ", "inchikey": "WGBLBVXSYGYVPN-VQDQNZKNSA-N", "inchi": "InChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24+,25-,26+,27-,28+,29-,30-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2(C)CO[C@H]3[C@@H](O)[C@]4(C)[C@H](CC[C@@]5(C)[C@@H](CC=C45)c6cocc6)[C@]1(C)[C@H]23"}, {"compound_id": 3213926, "pref_name": "1,2,3,4-TETRAHYDROCARBAZOLE", "inchikey": "XKLNOVWDVMWTOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,13H,2,4,6,8H2", "smiles": "C1CCc2c(C1)[nH]c1ccccc21"}, {"compound_id": 3446858, "pref_name": "5-CHLORO-6-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINIC ACID", "inchikey": "MVFBJYCYZTZJDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5Cl2F3N4O6/c14-6-1-4(12(23)24)3-19-11(6)20-9-7(21(25)26)2-5(13(16,17)18)8(15)10(9)22(27)28/h1-3H,(H,19,20)(H,23,24)", "smiles": "OC(=O)c1cnc(Nc2c(cc(c(Cl)c2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])c(Cl)c1"}, {"compound_id": 3437747, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])QUINOLINE-3-[N-(4-CHLOROPHENYL METHYLIDINE)]CARBOHYDRAZIDE", "inchikey": "CDKCTAOZDAIDGD-YCPBAFNGSA-N", "inchi": "InChI=1S/C21H14Cl2N4O2/c1-11-8-17(23)26-16-7-6-14-19(18(11)16)24-10-15(20(14)28)21(29)27-25-9-12-2-4-13(22)5-3-12/h2-10H,1H3,(H,24,28)(H,27,29)/b25-9+", "smiles": "Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)N\\N=C\\c4ccc(Cl)cc4"}, {"compound_id": 3447003, "pref_name": "ALLYL 4-(4-(NICOTINAMIDO)PHENOXY)PHENYLCARBAMATE", "inchikey": "VWYCXFWJZWGAJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O4/c1-2-14-28-22(27)25-18-7-11-20(12-8-18)29-19-9-5-17(6-10-19)24-21(26)16-4-3-13-23-15-16/h2-13,15H,1,14H2,(H,24,26)(H,25,27)", "smiles": "C=CCOC(=O)Nc1ccc(Oc2ccc(NC(=O)c3cccnc3)cc2)cc1"}, {"compound_id": 3450911, "pref_name": "4-(2'-CHLOROPHENYL)-6-P-TOLYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "KDEQGQAOUUGODI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2S/c1-11-6-8-12(9-7-11)15-10-16(20-17(21)19-15)13-4-2-3-5-14(13)18/h2-10,16H,1H3,(H2,19,20,21)", "smiles": "Cc1ccc(cc1)C2=CC(NC(=S)N2)c3ccccc3Cl"}, {"compound_id": 3437870, "pref_name": "6-(DECYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "BBRSAOUTNNYCNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N4O/c1-2-3-4-5-6-7-8-9-13-24-18-12-10-11-17-16(18)14-20-19-21-15-22-23(17)19/h10-12,14-15H,2-9,13H2,1H3", "smiles": "CCCCCCCCCCOc1cccc2c1cnc3ncnn23"}, {"compound_id": 3211190, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 8 EO", "inchikey": "DBJQXLPAHLDENK-OUKQBFOZSA-N", "inchi": "InChI=1S/C34H69NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-36-21-23-38-25-27-40-29-31-42-33-34-43-32-30-41-28-26-39-24-22-37-20-18-35/h12-13H,2-11,14-35H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3447671, "pref_name": "3-(4-CHLOROPHENYL)-5-(HEXAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "KQJXFTDVPGZIDH-JLHYYAGUSA-N", "inchi": "InChI=1S/C15H16ClNO3/c1-3-4-5-10(2)13-14(18)17(15(19)20-13)12-8-6-11(16)7-9-12/h6-9H,3-5H2,1-2H3/b13-10+", "smiles": "CCCC\\C(=C/1\\OC(=O)N(C1=O)c2ccc(Cl)cc2)\\C"}, {"compound_id": 3215773, "pref_name": "1-METHOXYUNDECANE-3-THIOL", "inchikey": "HUUJQDFMPMNKGP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26OS/c1-3-4-5-6-7-8-9-12(14)10-11-13-2/h12,14H,3-11H2,1-2H3", "smiles": "SC(CCOC)CCCCCCCC"}, {"compound_id": 3212886, "pref_name": "ETHYL (Z)HEX-3-ENOATE", "inchikey": "VTSFIPHRNAESED-WAYWQWQTSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-", "smiles": "CCOC(=O)CC=C/CC"}, {"compound_id": 3209741, "pref_name": "BENZYL (CHLOROCARBONYL)PHENYLACETATE", "inchikey": "VWOHADKFMSXEIE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13ClO3/c17-15(18)14(13-9-5-2-6-10-13)16(19)20-11-12-7-3-1-4-8-12/h1-10,14H,11H2", "smiles": "O=C(Cl)C(C(=O)OCC=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3431839, "pref_name": "2-HYDRAZINO-6-FLUORO-1,3-BENZOTHIAZOLE ", "inchikey": "QODXZESJVXQCSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6FN3S/c8-4-1-2-5-6(3-4)12-7(10-5)11-9/h1-3H,9H2,(H,10,11)", "smiles": "NNc1nc2ccc(F)cc2s1"}, {"compound_id": 3234977, "pref_name": "M-1", "inchikey": "ORFMCUSRHZJDBM-DPSXXVMFSA-N", "inchi": "InChI=1S/C24H34O6/c1-13(25)24(30-14(2)26)9-7-17-15-11-23(5,29)20-10-18(27)19(28)12-21(20,3)16(15)6-8-22(17,24)4/h10,15-17,19,28-29H,6-9,11-12H2,1-5H3/t15-,16+,17+,19?,21-,22+,23-,24+/m1/s1", "smiles": "CC(=O)[C@]1(CC[C@H]2[C@@H]3C[C@](C)(C4=CC(=O)C(C[C@]4(C)[C@H]3CC[C@]12C)O)O)OC(=O)C"}, {"compound_id": 3213235, "pref_name": "TRIS(4-NITROPHENYL) PHOSPHATE", "inchikey": "RZSPPBDBWOJRII-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N3O10P/c22-19(23)13-1-7-16(8-2-13)29-32(28,30-17-9-3-14(4-10-17)20(24)25)31-18-11-5-15(6-12-18)21(26)27/h1-12H", "smiles": "[O-][N+](=O)c1ccc(OP(=O)(Oc2ccc(cc2)[N+](=O)[O-])Oc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3200690, "pref_name": "N-(2-PYRIDYLMETHYL)-2,5-BIS(2,2,2-TRIFLUOROETHOXY)BENZAMIDE", "inchikey": "YCKWLOJVFNPJAW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h1-7H,8-10H2,(H,25,26)", "smiles": "O=C(NCC1=NC=CC=C1)C2=CC(OCC(F)(F)F)=CC=C2OCC(F)(F)F"}, {"compound_id": 3436177, "pref_name": "2-(4-AMINOPHENYL)-7-METHYL-4H-CHROMEN-4-ONE", "inchikey": "UFDLACGXXKLFAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO2/c1-10-2-7-13-14(18)9-15(19-16(13)8-10)11-3-5-12(17)6-4-11/h2-9H,17H2,1H3", "smiles": "Cc1ccc2C(=O)C=C(Oc2c1)c3ccc(N)cc3"}, {"compound_id": 3221280, "pref_name": "3-[[9,10-DIHYDRO-4-(METHYLAMINO)-9,10-DIOXO-1-ANTHRYL]AMINOPROPYL]TRIMETHYLAMMONIUM METHYL SULPHATE", "inchikey": "ASWFVRBTTRCNAK-UHFFFAOYSA-O", "inchi": "InChI=1S/C21H25N3O2/c1-22-16-10-11-17(23-12-7-13-24(2,3)4)19-18(16)20(25)14-8-5-6-9-15(14)21(19)26/h5-6,8-11H,7,12-13H2,1-4H3,(H-,22,23,25,26)/p+1", "smiles": "CNc1ccc(NCCC[N+](C)(C)C)c2C(=O)c3ccccc3C(=O)c12.CO[S]([O-])(=O)=O;[Cl-].CNc1ccc(NCCC[N+](C)(C)C)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3208154, "pref_name": "4-[(3-CHLORO-2-METHYLPHENYL)AZO]-N-[4-[[[4-[[[4-[(3-CHLORO-2-METHYLPHENYL)AZO]-3-HYDROXY-2-NAPHTHYL]CARBONYL]AMINO]PHENYL]AMINO]CARBONYL]PHENYL]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "JEHUFDCZTMGLEA-UHFFFAOYSA-N", "inchi": "InChI=1/C49H35Cl2N7O5/c1-27-39(50)13-7-15-41(27)55-57-43-35-11-5-3-9-30(35)25-37(45(43)59)48(62)53-32-19-17-29(18-20-32)47(61)52-33-21-23-34(24-22-33)54-49(63)38-26-31-10-4-6-12-36(31)44(46(38)60)58-56-42-16-8-14-40(51)28(42)2/h3-26,59-60H,1-2H3,(H,52,61)(H,53,62)(H,54,63)", "smiles": "O=C(NC1=CC=C(C=C1)NC(=O)C2=CC=3C=CC=CC3C(N=NC=4C=CC=C(Cl)C4C)=C2O)C5=CC=C(C=C5)NC(=O)C6=CC=7C=CC=CC7C(N=NC=8C=CC=C(Cl)C8C)=C6O"}, {"compound_id": 3261672, "pref_name": "CI 44090", "inchikey": "CJJWIJSJELXUKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2-,30,31,32,33,34,35,36);/q;+1/p-1", "smiles": "[Na+].CN(C)c1ccc(cc1)[C+](c2ccc(cc2)N(C)C)c3c(O)c(cc4cc(ccc34)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3441876, "pref_name": "FKLFKKILKVL-NH2", "inchikey": "PKOLDPBJZGEWCE-OYFXMPONSA-N", "inchi": "InChI=1S/C71H122N16O11/c1-11-47(10)60(71(98)85-57(40-45(6)7)67(94)81-53(32-20-24-36-74)65(92)86-59(46(8)9)70(97)82-55(61(77)88)38-43(2)3)87-66(93)54(33-21-25-37-75)79-63(90)52(31-19-23-35-73)80-69(96)58(42-49-28-16-13-17-29-49)84-68(95)56(39-44(4)5)83-64(91)51(30-18-22-34-72)78-62(89)50(76)41-48-26-14-12-15-27-48/h12-17,26-29,43-47,50-60H,11,18-25,30-42,72-76H2,1-10H3,(H2,77,88)(H,78,89)(H,79,90)(H,80,96)(H,81,94)(H,82,97)(H,83,91)(H,84,95)(H,85,98)(H,86,92)(H,87,93)/t47-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 3434161, "pref_name": "7-AMINOPHENAZINE-1-CARBOXYLIC ACID", "inchikey": "LWMWOMSTCPLORC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N3O2/c14-7-4-5-9-11(6-7)15-10-3-1-2-8(13(17)18)12(10)16-9/h1-6H,14H2,(H,17,18)", "smiles": "Nc1ccc2nc3c(cccc3nc2c1)C(=O)O"}, {"compound_id": 3432667, "pref_name": "ISOPROPYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "WFVAEJDAGDCQRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20FN3O4S2/c1-9(2)25-14(23)8-27-16-20-11-7-12(10(19)6-13(11)28-16)22-17(24)26-15(21-22)18(3,4)5/h6-7,9H,8H2,1-5H3", "smiles": "CC(C)OC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1"}, {"compound_id": 3225759, "pref_name": "BUTANOIC ACID, 3-METHYL-, 2-PHENOXYETHYL ESTER", "inchikey": "YZUZZKHORGLGEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-11(2)10-13(14)16-9-8-15-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3", "smiles": "CC(C)CC(=O)OCCOc1ccccc1"}, {"compound_id": 3201552, "pref_name": "1,1'-[OXYBIS(METHYLENE)]BIS(PENTABROMOBENZENE)", "inchikey": "GYYJNXRFVBJOEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4Br10O/c15-5-3(6(16)10(20)13(23)9(5)19)1-25-2-4-7(17)11(21)14(24)12(22)8(4)18/h1-2H2", "smiles": "Brc1c(Br)c(Br)c(COCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br"}, {"compound_id": 3226673, "pref_name": "TETRADECAN-5-OL", "inchikey": "UCEOYIRETCABER-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30O/c1-3-5-7-8-9-10-11-13-14(15)12-6-4-2/h14-15H,3-13H2,1-2H3", "smiles": "OC(CCCC)CCCCCCCCC"}, {"compound_id": 2124481, "pref_name": "LEVORPHANOL TARTRATE", "inchikey": "UMZNDVASJKIQCB-SODJFYQGSA-N", "inchi": "InChI=1S/C17H23NO.C4H6O6.2H2O/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;5-1(3(7)8)2(6)4(9)10;;/h5-6,11,14,16,19H,2-4,7-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10);2*1H2/t14-,16+,17+;;;/m0.../s1", "smiles": "CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O.O.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3207590, "pref_name": "BENZENE, 3-(CHLOROMETHYL)-1,2,4,5-TETRAMETHYL-", "inchikey": "UGAPPXGBBWAIGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Cl/c1-7-5-8(2)10(4)11(6-12)9(7)3/h5H,6H2,1-4H3", "smiles": "Cc1cc(C)c(C)c(CCl)c1C"}, {"compound_id": 3239685, "pref_name": "[4-(1H-PYRAZOL-1-YL)PHENYL]METHANOL", "inchikey": "MMGMLIHSHFKRDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O/c13-8-9-2-4-10(5-3-9)12-7-1-6-11-12/h1-7,13H,8H2", "smiles": "C1=CN(N=C1)C2=CC=C(C=C2)CO"}, {"compound_id": 3457457, "pref_name": "1-(4-CHLOROPHENYL)-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "SISDEOOIDHMJLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14ClN7OS2/c23-14-3-5-15(6-4-14)27-21(32)28-16-7-8-18-17(10-16)20(26-12-25-18)33-22-30-29-19(31-22)13-2-1-9-24-11-13/h1-12H,(H2,27,28,32)", "smiles": "Clc1ccc(NC(=S)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2)cc1"}, {"compound_id": 2123088, "pref_name": "ATENOLOL", "inchikey": "METKIMKYRPQLGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)", "smiles": "CC(C)NCC(O)COc1ccc(CC(N)=O)cc1"}, {"compound_id": 3196950, "pref_name": "2-BUTOXYETHANOL", "inchikey": "POAOYUHQDCAZBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3", "smiles": "CCCCOCCO"}, {"compound_id": 2321805, "pref_name": "AZD-4547", "inchikey": "VRQMAABPASPXMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)", "smiles": "COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1"}, {"compound_id": 3452435, "pref_name": "6-[7-(DIETHYLAMINO)-2-OXO-2H-CHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-[N-(DIMETHYLAMINOMETHINO)]SULFONAMIDO-5-CARBONITRILE", "inchikey": "PPAQHYBJMJXYMX-FSJBWODESA-N", "inchi": "InChI=1S/C21H21N7O4S2/c1-5-27(6-2)14-8-7-13-9-15(19(29)32-17(13)10-14)18-16(11-22)28-20(24-18)33-21(25-28)34(30,31)23-12-26(3)4/h7-10,12H,5-6H2,1-4H3/b23-12+", "smiles": "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4sc(nn4c3C#N)S(=O)(=O)\\N=C\\N(C)C"}, {"compound_id": 3259732, "pref_name": "2-BROMO-3-FLUOROTOLUENE", "inchikey": "FYCXRRYRNRDSRM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6BrF/c1-5-3-2-4-6(9)7(5)8/h2-4H,1H3", "smiles": "FC1=CC=CC(=C1Br)C"}, {"compound_id": 3255959, "pref_name": "BETA-HEDERIN", "inchikey": "IBAJNOZMACNWJD-HVUPOBLPSA-N", "inchi": "InChI=1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3439131, "pref_name": "N-{5-[(PHENYL)METHYLENE]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}CARBOXAMIDE", "inchikey": "LMEFKPWDJJBSEY-SNCSUOKWSA-N", "inchi": "InChI=1S/C38H28N4O4S/c1-24-11-13-26(14-12-24)34-39-32-10-6-5-9-31(32)36(45)41(34)29-19-15-27(16-20-29)35(44)40-42-37(46)33(23-25-7-3-2-4-8-25)47-38(42)28-17-21-30(43)22-18-28/h2-23,38,43H,1H3,(H,40,44)/b33-23-", "smiles": "Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2c4ccc(cc4)C(=O)NN5C(S\\C(=C/c6ccccc6)\\C5=O)c7ccc(O)cc7"}, {"compound_id": 3254107, "pref_name": "4-NITROPHENYL 2-DEOXY-2-[(1-HYDROXYETHYLIDENE)AMINO]HEXOPYRANOSIDE", "inchikey": "OMRLTNCLYHKQCK-KSTCHIGDSA-N", "inchi": "InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1", "smiles": "CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O"}, {"compound_id": 3232048, "pref_name": "CYCLODECANE", "inchikey": "LMGZGXSXHCMSAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20/c1-2-4-6-8-10-9-7-5-3-1/h1-10H2", "smiles": "C1CCCCCCCCC1"}, {"compound_id": 3215114, "pref_name": "N,N-DIMETHYLDECYLAMINE OXIDE", "inchikey": "ZRKZFNZPJKEWPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3", "smiles": "N(C)(CCCCCCCCCC)(C)=O"}, {"compound_id": 3448844, "pref_name": "REL-CINMETHYLIN", "inchikey": "QMTNOLKHSWIQBE-KSZLIROESA-N", "inchi": "InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m0/s1", "smiles": "CC(C)[C@@]12CC[C@@](C)(O1)[C@H](C2)OCc3ccccc3C"}, {"compound_id": 3213348, "pref_name": "N-DL-ALANYL-DL-SERINE", "inchikey": "IPWKGIFRRBGCJO-IMJSIDKUSA-N", "inchi": "InChI=1/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)", "smiles": "O=C(O)C(NC(=O)C(N)C)CO"}, {"compound_id": 3458279, "pref_name": "5-(4-CHLOROPHENYL)-6,7,8,9-TETRAHYDRO-2-(4-DIMETHYLAMINOPHENYL)PYRIMIDO[4,5-B]QUINOLIN-4(3H,5H,10H)-ONE", "inchikey": "PIFNWPCJPIHZNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25ClN4O/c1-30(2)18-13-9-16(10-14-18)23-28-24-22(25(31)29-23)21(15-7-11-17(26)12-8-15)19-5-3-4-6-20(19)27-24/h7-14,21H,3-6H2,1-2H3,(H2,27,28,29,31)", "smiles": "CN(C)c1ccc(cc1)C2=NC3=C(C(C4=C(CCCC4)N3)c5ccc(Cl)cc5)C(=O)N2"}, {"compound_id": 3245537, "pref_name": "2-AMINO-4-TERT-BUTYLPHENOL", "inchikey": "RPJUVNYXHUCRMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,11H2,1-3H3", "smiles": "CC(C)(C)c1cc(N)c(O)cc1"}, {"compound_id": 3228012, "pref_name": "BIS(2,3-EPOXYPROPYL) ADIPATE", "inchikey": "KBWLNCUTNDKMPN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O6/c13-11(17-7-9-5-15-9)3-1-2-4-12(14)18-8-10-6-16-10/h9-10H,1-8H2", "smiles": "O=C(OCC1OC1)CCCCC(=O)OCC2OC2"}, {"compound_id": 3219338, "pref_name": "BENZENAMINE, 2-METHOXY-5-METHYL-4-NITRO-", "inchikey": "VXUMJWGCPAUKTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O3/c1-5-3-6(9)8(13-2)4-7(5)10(11)12/h3-4H,9H2,1-2H3", "smiles": "COc1cc(c(C)cc1N)[N+](=O)[O-]"}, {"compound_id": 3460649, "pref_name": "3-P-TOLYL-1H-ISOCHROMENE-1-THIONE", "inchikey": "GDIPVPSCFMPMAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12OS/c1-11-6-8-12(9-7-11)15-10-13-4-2-3-5-14(13)16(18)17-15/h2-10H,1H3", "smiles": "Cc1ccc(cc1)C2=Cc3ccccc3C(=S)O2"}, {"compound_id": 3452593, "pref_name": "7-(1-ALLYL-6-METHOXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-9,10,11-TRIHYDROBENZOPYRANO[3,2-C]CHROMENE-6,8(7H)-DIONE", "inchikey": "LWNBIXHIFOIFCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H23NO6/c1-3-13-30-20-12-11-17(34-2)14-16(20)15-19(28(30)32)24-25-21(31)8-6-10-23(25)35-27-18-7-4-5-9-22(18)36-29(33)26(24)27/h3-5,7,9,11-12,14-15,24H,1,6,8,10,13H2,2H3", "smiles": "COc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C4=C(CCCC4=O)OC5=C3C(=O)Oc6ccccc56"}, {"compound_id": 3252395, "pref_name": "1-METHYL-1-(4-METHYLCYCLOHEX-3-ENYL)ETHYL ISOBUTYRATE", "inchikey": "SMQUXKIIXFOJKI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3", "smiles": "O=C(OC(C)(C)C1CC=C(C)CC1)C(C)C"}, {"compound_id": 3216201, "pref_name": "OCTAMETHYLCYCLOTETRASILOXANE", "inchikey": "HMMGMWAXVFQUOA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3", "smiles": "O1[Si](O[Si](O[Si](O[Si]1(C)C)(C)C)(C)C)(C)C"}, {"compound_id": 3437751, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])QUINOLONE-3-CARBOXYLATE", "inchikey": "VOJHQJSXLCIHAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O3/c1-3-22-16(21)10-7-18-14-9(15(10)20)4-5-11-13(14)8(2)6-12(17)19-11/h4-7H,3H2,1-2H3,(H,18,20)", "smiles": "CCOC(=O)C1=CNc2c(ccc3nc(Cl)cc(C)c23)C1=O"}, {"compound_id": 3434347, "pref_name": "4-(4-CHLOROBENZYLIDENEAMINO)-1-((4-(4,6-DIMETHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "ZUZBOTJJBNAHLL-RPPGKUMJSA-N", "inchi": "InChI=1S/C21H22ClF3N8S/c1-14-11-15(2)28-19(27-14)31-9-7-30(8-10-31)13-32-20(34)33(18(29-32)21(23,24)25)26-12-16-3-5-17(22)6-4-16/h3-6,11-12H,7-10,13H2,1-2H3/b26-12+", "smiles": "Cc1cc(C)nc(n1)N2CCN(CN3N=C(N(\\N=C\\c4ccc(Cl)cc4)C3=S)C(F)(F)F)CC2"}, {"compound_id": 3227586, "pref_name": "4-BROMO-1-CHLORO-2-[(4-\u00c3\u00a9THOXYPHENYL)(PHENYLMETHOXY)-METHYL]-BENZENE", "inchikey": "BCXSFFOHQBIFOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20BrClO2/c1-2-25-19-11-8-17(9-12-19)22(20-14-18(23)10-13-21(20)24)26-15-16-6-4-3-5-7-16/h3-14,22H,2,15H2,1H3", "smiles": "CCOc1ccc(cc1)C(OCc1ccccc1)c1cc(Br)ccc1Cl"}, {"compound_id": 3459320, "pref_name": "N-METHYL-N-(2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-5-YL)ETHYL)BENZAMIDE DIHYDROBROMIDE", "inchikey": "PYTDNLSDJXKYRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N4OS.2BrH/c1-3-10-23-12-14-24(15-13-23)20-21-16-18(26-20)9-11-22(2)19(25)17-7-5-4-6-8-17;;/h4-8,16H,3,9-15H2,1-2H3;2*1H", "smiles": "Br.Br.CCCN1CCN(CC1)c2ncc(CCN(C)C(=O)c3ccccc3)s2"}, {"compound_id": 3227594, "pref_name": "1-CHLORO-1,1,2,2-TETRAFLUOROETHANE", "inchikey": "JQZFYIGAYWLRCC-UHFFFAOYSA-N", "inchi": "InChI=1/C2HClF4/c3-2(6,7)1(4)5/h1H", "smiles": "FC(F)C(F)(F)Cl"}, {"compound_id": 3201669, "pref_name": "PICRYL CHLORIDE", "inchikey": "HJRJRUMKQCMYDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3459631, "pref_name": "4-AMINO-5-(2-PHENYLTHIAZOLE-4-YL)-2,4-DIHYDRO[1,2,4]TRIAZOLE-3-ONE", "inchikey": "XBNXLJNANJUDLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N5OS/c12-16-9(14-15-11(16)17)8-6-18-10(13-8)7-4-2-1-3-5-7/h1-6H,12H2,(H,15,17)", "smiles": "NN1C(=O)NN=C1c2csc(n2)c3ccccc3"}, {"compound_id": 3213359, "pref_name": "HYDROXYPROPYL BISPALMITAMIDE MONOETHANOLAMIDE", "inchikey": "PDRAHDYJNDYBNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H78N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(45)40(31-33-42)35-37(44)36-41(32-34-43)39(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,42-44H,3-36H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)N(CCO)CC(O)CN(CCO)C(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3260821, "pref_name": "CYCLOPROPYL 2,4-XYLYL KETONE", "inchikey": "CENWGMGAFRZWTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c1-8-3-6-11(9(2)7-8)12(13)10-4-5-10/h3,6-7,10H,4-5H2,1-2H3", "smiles": "Cc1cc(C)c(cc1)C(=O)C1CC1"}, {"compound_id": 3232726, "pref_name": "1H-INDENE-1,3(2H)-DIONE, 2-[[4-(DIETHYLAMINO)PHENYL]METHYLENE]-", "inchikey": "QSKPRAZBWICXDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO2/c1-3-21(4-2)15-11-9-14(10-12-15)13-18-19(22)16-7-5-6-8-17(16)20(18)23/h5-13H,3-4H2,1-2H3", "smiles": "CCN(CC)c1ccc(C=C2C(=O)c3c(cccc3)C2=O)cc1"}, {"compound_id": 3217769, "pref_name": "[D-ASP3,(E)-DHB7]MC-RR", "inchikey": "JIVQGWHGELHXHV-UTGMKIGISA-N", "inchi": "InChI=1S/C48H73N13O12/c1-7-31-42(66)55-29(5)41(65)59-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-11-21-53-47(49)50)43(67)58-32(28(4)40(64)60-35(45(69)70)19-20-38(62)56-31)18-17-26(2)23-27(3)37(73-6)24-30-13-9-8-10-14-30/h7-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-6H3,(H,55,66)(H,56,62)(H,57,63)(H,58,67)(H,59,65)(H,60,64)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,26-23+,31-7+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(=CC)/NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3199913, "pref_name": "(2-METHOXY-5-NITROBENZYL)DIMETHYLSULPHONIUM BROMIDE", "inchikey": "KVQLIOBMBZHOET-UHFFFAOYSA-M", "inchi": "InChI=1/C10H14NO3S.BrH/c1-14-10-5-4-9(11(12)13)6-8(10)7-15(2)3;/h4-6H,7H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].O=[N+]([O-])C1=CC=C(OC)C(=C1)C[S+](C)C"}, {"compound_id": 3434652, "pref_name": "N'-TERT-BUTYL-N'-(3-CHLOROBENZOYL)-2,2,4-TRIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "RQDXTVVJQZZIGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27ClN2O3/c1-14-17(10-11-19-18(14)13-23(5,6)29-19)20(27)25-26(22(2,3)4)21(28)15-8-7-9-16(24)12-15/h7-12H,13H2,1-6H3,(H,25,27)", "smiles": "Cc1c2CC(C)(C)Oc2ccc1C(=O)NN(C(=O)c3cccc(Cl)c3)C(C)(C)C"}, {"compound_id": 3236539, "pref_name": "N-METHYL-N-VINYLACETAMIDE", "inchikey": "PNLUGRYDUHRLOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO/c1-4-6(3)5(2)7/h4H,1H2,2-3H3", "smiles": "CN(C=C)C(=O)C"}, {"compound_id": 3262323, "pref_name": "5'-HYDROXY-CARVEDILOL", "inchikey": "PVUVZUBTCLBJMT-KRWDZBQOSA-N", "inchi": "InChI=1S/C24H26N2O5/c1-29-21-10-9-16(27)13-23(21)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3/t17-/m0/s1", "smiles": "COc1ccc(cc1OCCNC[C@@H](COc1cccc2c1c1ccccc1[nH]2)O)O"}, {"compound_id": 3208923, "pref_name": "(2A,6A,11R*)-3-BENZYL-1,2,3,4,5,6-HEXAHYDRO-6,11-DIMETHYL-2,6-METHANO-3-BENZAZOCIN-8-OL", "inchikey": "RPMPAQXGZYLEST-UVDRSEBZSA-N", "inchi": "InChI=1/C21H25NO/c1-15-20-12-17-8-9-18(23)13-19(17)21(15,2)10-11-22(20)14-16-6-4-3-5-7-16/h3-9,13,15,20,23H,10-12,14H2,1-2H3", "smiles": "CC1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2Cc4ccccc4"}, {"compound_id": 3459235, "pref_name": "7-(4-METHYLPHENYL)-8,9-DIPHENYL-7H-PYRROLO[3,2-E][1,2,4]TRIAZOLO[4,3-C]PYRAMID IN-3-THIONE", "inchikey": "OJXFVBXACVEKKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N5S/c1-17-12-14-20(15-13-17)31-23(19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)22-24(31)27-16-30-25(22)28-29-26(30)32/h2-16,22,24H,1H3,(H,29,32)", "smiles": "Cc1ccc(cc1)N2C3N=CN4C(=S)NN=C4C3C(=C2c5ccccc5)c6ccccc6"}, {"compound_id": 3255254, "pref_name": "2-CHLOROBENZOIC ACID", "inchikey": "IKCLCGXPQILATA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)", "smiles": "OC(=O)c1ccccc1Cl"}, {"compound_id": 3209172, "pref_name": "ISOFERULIC ACID", "inchikey": "QURCVMIEKCOAJU-HWKANZROSA-N", "inchi": "InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+", "smiles": "COc1ccc(cc1O)/C=C/C(=O)O"}, {"compound_id": 3446735, "pref_name": "ETHYL 4-[2-(TERT-BUTYLCARBONYLOXY)BUTOXY]BENZOATE ", "inchikey": "IJJFGDLUNHSJCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O5/c1-6-14(23-17(20)18(3,4)5)12-22-15-10-8-13(9-11-15)16(19)21-7-2/h8-11,14H,6-7,12H2,1-5H3", "smiles": "CCOC(=O)c1ccc(OCC(CC)OC(=O)C(C)(C)C)cc1"}, {"compound_id": 3242773, "pref_name": "1-AZIRIDINEETHANOL", "inchikey": "VYONOYYDEFODAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2", "smiles": "OCCN1CC1"}, {"compound_id": 3453145, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-6-METHYL(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-METHOXYPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "LRELFJDLGRNBCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H33ClN4O4/c1-6-40-30(38)27-25(21-14-18-13-17(2)7-12-22(18)34-28(21)32)26-23(15-31(3,4)16-24(26)37)36(29(27)33)35-19-8-10-20(39-5)11-9-19/h7-14,25,35H,6,15-16,33H2,1-5H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(OC)cc2)C3=C(C1c4cc5cc(C)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3230015, "pref_name": "1,2,3,6,7,9-HEXACHLORODIBENZO-P-DIOXIN", "inchikey": "BQOHWGKNRKCEFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O2/c13-3-1-5(15)10-12(8(3)17)19-6-2-4(14)7(16)9(18)11(6)20-10/h1-2H", "smiles": "ClC1=CC(Cl)=C2OC3=C(OC2=C1Cl)C=C(Cl)C(Cl)=C3Cl"}, {"compound_id": 3234516, "pref_name": "4-DIPROPYLAMINOBUTYRONITRILE", "inchikey": "FLJPZKPNJVGMHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2/c1-3-8-12(9-4-2)10-6-5-7-11/h3-6,8-10H2,1-2H3", "smiles": "CCCN(CCC)CCCC#N"}, {"compound_id": 3243989, "pref_name": "SODIUM 3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-2-HYDROXY-5-NITROBENZENESULPHONATE", "inchikey": "YAJDUQNWUWXIBO-UHFFFAOYSA-M", "inchi": "InChI=1/C16H13N5O7S.Na/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;/h2-8,14,22H,1H3,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].[O-][N+](=O)c3cc(N=NC2C(C)=N/N(c1ccccc1)C2=O)c(O)c(c3)S([O-])(=O)=O"}, {"compound_id": 3217639, "pref_name": "2-METHYL-4-OXO-4H-PYRAN-3-YL ISOVALERATE", "inchikey": "RUJFQPWLSZMPNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-7(2)6-10(13)15-11-8(3)14-5-4-9(11)12/h4-5,7H,6H2,1-3H3", "smiles": "CC(C)CC(=O)Oc1c(C)occc1=O"}, {"compound_id": 3247613, "pref_name": "BIS(9,10-DIBROMOOCTADECYL) HYDROGEN PHOSPHATE", "inchikey": "GDKGEORXADBULN-UHFFFAOYSA-N", "inchi": "InChI=1/C36H71Br4O4P/c1-3-5-7-9-15-21-27-33(37)35(39)29-23-17-11-13-19-25-31-43-45(41,42)44-32-26-20-14-12-18-24-30-36(40)34(38)28-22-16-10-8-6-4-2/h33-36H,3-32H2,1-2H3,(H,41,42)", "smiles": "O=P(O)(OCCCCCCCCC(Br)C(Br)CCCCCCCC)OCCCCCCCCC(Br)C(Br)CCCCCCCC"}, {"compound_id": 3230838, "pref_name": "2,3,4,5-TETRACHLOROPYRIDINE", "inchikey": "DLOOKZXVYJHDIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5HCl4N/c6-2-1-10-5(9)4(8)3(2)7/h1H", "smiles": "Clc1cnc(Cl)c(Cl)c1Cl"}, {"compound_id": 3227857, "pref_name": "N-ETHYL-2-METHYL-1-(1-METHYLETHYL)CYCLOPENTANECARBOXAMIDE", "inchikey": "XDJYXLAMICXHRP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23NO/c1-5-13-11(14)12(9(2)3)8-6-7-10(12)4/h9-10H,5-8H2,1-4H3,(H,13,14)", "smiles": "O=C(NCC)C1(CCCC1C)C(C)C"}, {"compound_id": 3238249, "pref_name": "17,20A,21-TRIHYDROXYPREGNA-1,4-DIENE-3,11-DIONE 20-ACETATE", "inchikey": "PJACGMJBJNDALK-TVJCDXMSSA-N", "inchi": "InChI=1/C23H30O6/c1-13(25)29-19(12-24)23(28)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h6,8,10,16-17,19-20,24,28H,4-5,7,9,11-12H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CCC4(O)C(OC(=O)C)CO)C"}, {"compound_id": 3250088, "pref_name": "D-GLUCONIC ACID, ZINC COMPLEX", "inchikey": "SLVCCWGFGQVDMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18/c1-3-8-11(4-2)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3", "smiles": "CCCC(CC)c1ccccc1"}, {"compound_id": 3440289, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-((TETRAHYDROFURAN-2-YL)METHYLAMINO)PENT-2-ENOATE", "inchikey": "QEKPETBORGLTIV-YPKPFQOOSA-N", "inchi": "InChI=1S/C15H24N2O4/c1-3-14(17-11-12-6-5-7-20-12)13(10-16)15(18)21-9-8-19-4-2/h12,17H,3-9,11H2,1-2H3/b14-13-", "smiles": "CCOCCOC(=O)\\C(=C(\\CC)/NCC1CCCO1)\\C#N"}, {"compound_id": 3254912, "pref_name": "2-(3-METHOXYPROPYL)-9(OR 10)-METHYLBENZIMIDAZO[2,1-B]BENZO[LMN][3,8]PHENANTHROLINE-1,3,6(2H)-TRIONE", "inchikey": "PMZXKSSDXXNNIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19N3O4/c1-13-4-9-19-18(12-13)26-22-14-5-6-15-21-16(7-8-17(20(14)21)25(31)28(19)22)24(30)27(23(15)29)10-3-11-32-2/h4-9,12H,3,10-11H2,1-2H3", "smiles": "COCCCN1C(=O)c2ccc3C(=O)n4c5ccc(C)cc5nc4c6ccc(C1=O)c2c36"}, {"compound_id": 3207321, "pref_name": "SODIUM 6-[[5-(ETHYLTHIO)-1,3,4-THIADIAZOL-2-YL]AZO]-3,4-DIHYDRO-2,2,4,7-TETRAMETHYL-2H-QUINOLINE-1-ETHYL SULPHATE", "inchikey": "XKKJHDMSHDMGHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N5O4S3/c1-6-29-18-23-22-17(30-18)21-20-15-10-14-13(3)11-19(4,5)24(16(14)9-12(15)2)7-8-28-31(25,26)27/h9-10,13H,6-8,11H2,1-5H3,(H,25,26,27)", "smiles": "[Na+].CCSc1sc(nn1)N=Nc2cc3C(C)CC(C)(C)N(CCO[S]([O-])(=O)=O)c3cc2C"}, {"compound_id": 3241250, "pref_name": "1,2,3-PROPANETRIYL TRIACRYLATE", "inchikey": "PUGOMSLRUSTQGV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h4-6,9H,1-3,7-8H2", "smiles": "O=C(OCC(OC(=O)C=C)COC(=O)C=C)C=C"}, {"compound_id": 3433667, "pref_name": "4-FLUORO-N-(2-METHYL-16-OXOOXACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "BTPWPTDTHAUEIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34FNO4S/c1-18-12-15-20(24-29(26,27)21-16-13-19(23)14-17-21)10-8-6-4-2-3-5-7-9-11-22(25)28-18/h13-14,16-18,20,24H,2-12,15H2,1H3", "smiles": "CC1CCC(CCCCCCCCCCC(=O)O1)NS(=O)(=O)c2ccc(F)cc2"}, {"compound_id": 3440704, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-5-(3-METHYL-5-(3-(TRIFLUOROMETHYL)PHENYL)THIOPHEN-2-YL)-1H-1,2,4-TRIAZOLE", "inchikey": "NWLNCMNPLJZZCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14ClF4N3S/c1-11-9-16(12-5-3-6-13(10-12)21(24,25)26)30-18(11)20-27-19(28-29(20)2)17-14(22)7-4-8-15(17)23/h3-10H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4cccc(c4)C(F)(F)F"}, {"compound_id": 3214382, "pref_name": "[R-(Z)]-3,7-DIMETHYL-3,6-OCTADIEN-2-OL", "inchikey": "RJSWINAXCPBTMV-UJICNMFASA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)6-5-7-9(3)10(4)11/h6-7,10-11H,5H2,1-4H3/b9-7-/t10-/m1/s1", "smiles": "C[C@@H](O)C(C)=C/CC=C(C)C"}, {"compound_id": 3213477, "pref_name": "1-BENZYL-2-PHENYL-1H-IMIDAZOLE", "inchikey": "XZKLXPPYISZJCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15/h1-12H,13H2", "smiles": "C(n1ccnc1c1ccccc1)c1ccccc1"}, {"compound_id": 3220435, "pref_name": "GLUNICATE", "inchikey": "ZLNMZWDQJJAEAM-VRELJSORSA-N", "inchi": "InChI=1S/C36H28N6O10/c43-31(22-6-1-11-37-16-22)42-28-30(51-34(46)25-9-4-14-40-19-25)29(50-33(45)24-8-3-13-39-18-24)27(21-48-32(44)23-7-2-12-38-17-23)49-36(28)52-35(47)26-10-5-15-41-20-26/h1-20,27-30,36H,21H2,(H,42,43)/t27?,28-,29-,30-,36+/m1/s1", "smiles": "O=C(N[C@H]1[C@@H](OC(COC(=O)c2cccnc2)[C@@H](OC(=O)c3cccnc3)[C@@H]1OC(=O)c4cccnc4)OC(=O)c5cccnc5)c6cccnc6"}, {"compound_id": 3207921, "pref_name": "4-ETHYL-A,&LT", "inchikey": "ZFKUKDNUHCDBFK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O/c1-5-12-6-8-13(9-7-12)14(3,4)10-11(2)15/h11-13,15H,5-10H2,1-4H3", "smiles": "OC(C)CC(C)(C)C1CCC(CC)CC1"}, {"compound_id": 3222485, "pref_name": "DODECYLSUCCINIC ACID", "inchikey": "YLAXZGYLWOGCBF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18/h14H,2-13H2,1H3,(H,17,18)(H,19,20)", "smiles": "O=C(O)CC(C(=O)O)CCCCCCCCCCCC"}, {"compound_id": 3211063, "pref_name": "3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-YL ACETATE", "inchikey": "FLGZVJXOBCBSMH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h6,10H,5,7H2,1-4H3", "smiles": "O=C(OC1CC(=CC(C)(C)C1)C)C"}, {"compound_id": 3227759, "pref_name": "PERFLUOROBUTANESULFONIC ACID (PFBS)", "inchikey": "JGTNAGYHADQMCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)", "smiles": "C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F"}, {"compound_id": 3218598, "pref_name": "(3\u00df,4A)-3-HYDROXY-23-OXOOLEAN-12-EN-28-OIC ACID", "inchikey": "QMHCWDVPABYZMC-MYPRUECHSA-N", "inchi": "InChI=1/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)", "smiles": "O=CC1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC43C"}, {"compound_id": 3213480, "pref_name": "BENZYL [R-(R*,S*)]-(1-CARBAMOYL-2-HYDROXYPROPYL)CARBAMATE", "inchikey": "PYZXYZOBPGPOFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O4/c1-8(15)10(11(13)16)14-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H2,13,16)(H,14,17)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)N)C(O)C"}, {"compound_id": 3228929, "pref_name": "4-(3,7-DIMETHYLOCTA-1,6-DIEN-1-YL)MORPHOLINE", "inchikey": "XURVSFNNJNOMQW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H25NO/c1-13(2)5-4-6-14(3)7-8-15-9-11-16-12-10-15/h5,7-8,14H,4,6,9-12H2,1-3H3", "smiles": "O1CCN(C=CC(C)CCC=C(C)C)CC1"}, {"compound_id": 3217570, "pref_name": "HELLEBOROGENON", "inchikey": "YRBVLOVGZCCAQL-FIJLXMTKSA-N", "smiles": "C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CCC5=CC(=O)C=C[C@]35C"}, {"compound_id": 3215588, "pref_name": "4-AMINO-4'-ISOPROPYLBENZOPHENONE", "inchikey": "LOWKEYACSTXUQV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17NO/c1-11(2)12-3-5-13(6-4-12)16(18)14-7-9-15(17)10-8-14/h3-11H,17H2,1-2H3", "smiles": "O=C(C1=CC=C(N)C=C1)C2=CC=C(C=C2)C(C)C"}, {"compound_id": 3248078, "pref_name": "PHOSPHORIC ACID, SODIUM SALT, HYDRATE (1:3:12)", "inchikey": "ASTWEMOBIXQPPV-UHFFFAOYSA-K", "inchi": "InChI=1S/3Na.H3O4P.12H2O/c;;;1-5(2,3)4;;;;;;;;;;;;/h;;;(H3,1,2,3,4);12*1H2/q3*+1;;;;;;;;;;;;;/p-3", "smiles": "O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O"}, {"compound_id": 3217549, "pref_name": "(E)-HEPT-2-ENYL ACETATE", "inchikey": "AWCPMVVOGVEPRC-VOTSOKGWSA-N", "inchi": "InChI=1/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h6-7H,3-5,8H2,1-2H3", "smiles": "O=C(OCC=CCCCC)C"}, {"compound_id": 3455539, "pref_name": "4-(6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-YLOXY)BENZONITRILE", "inchikey": "VKIMKQZHWCVULC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12F3N3O/c1-12-9-17(14-3-2-4-15(10-14)19(20,21)22)18(25-24-12)26-16-7-5-13(11-23)6-8-16/h2-10H,1H3", "smiles": "Cc1cc(c(Oc2ccc(cc2)C#N)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3258305, "pref_name": "1-[(2S)-4-(5-BENZYLTHIOPHEN-2-YL)BUT-3-YN-2-YL]-1-HYDROXYUREA", "inchikey": "JONJCOZHGBDTBN-LBPRGKRZSA-N", "inchi": 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"InChI=1S/C22H31ClN4OS/c23-18-12-8-9-13-19(18)25-21-26-27-22(29-21)15-10-6-4-2-1-3-5-7-14-20(28)24-17-11-16-22/h8-9,12-13H,1-7,10-11,14-17H2,(H,24,28)/b25-21-", "smiles": "Clc1ccccc1\\N=C\\2/SC3(CCCCCCCCCCC(=O)NCCC3)N=N2"}, {"compound_id": 3220151, "pref_name": "TRIDECYL PHOSPHITE", "inchikey": "QQBLOZGVRHAYGT-UHFFFAOYSA-N", "inchi": "InChI=1/C30H63O3P/c1-4-7-10-13-16-19-22-25-28-31-34(32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3/h4-30H2,1-3H3", "smiles": "O(P(OCCCCCCCCCC)OCCCCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3207725, "pref_name": "2,2'-IMINOBIS(4,6-DIAMINO-1,3,5-TRIAZINE)", "inchikey": "YZEZMSPGIPTEBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N11/c7-1-11-2(8)14-5(13-1)17-6-15-3(9)12-4(10)16-6/h(H9,7,8,9,10,11,12,13,14,15,16,17)", "smiles": "Nc1nc(N)nc(Nc2nc(N)nc(N)n2)n1"}, {"compound_id": 3226712, "pref_name": "ISOBUTYL ICOSANOATE", "inchikey": "WKVHKJPNBFWXHD-UHFFFAOYSA-N", "inchi": 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PIGMENT RED 149", "inchikey": "FDXVHZCFTCIKDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H26N2O4/c1-19-13-20(2)16-23(15-19)41-37(43)29-9-5-25-27-7-11-31-36-32(40(46)42(39(31)45)24-17-21(3)14-22(4)18-24)12-8-28(34(27)36)26-6-10-30(38(41)44)35(29)33(25)26/h5-18H,1-4H3", "smiles": "Cc1cc(C)cc(c1)-n1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(-c1cc(C)cc(C)c1)c5=O"}, {"compound_id": 3453849, "pref_name": "3-((2-FLUOROETHOXY)METHYL)-N-(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YLCARBAMOYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "VDLBQEZOYZUMCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16FN5O5S2/c1-8-15-11(18-13(16-8)23-2)17-12(20)19-26(21,22)10-9(3-6-25-10)7-24-5-4-14/h3,6H,4-5,7H2,1-2H3,(H2,15,16,17,18,19,20)", "smiles": "COc1nc(C)nc(NC(=O)NS(=O)(=O)c2sccc2COCCF)n1"}, {"compound_id": 3242062, "pref_name": "TETRASODIUM 4-AMINO-5-HYDROXY-3-[[4-[[4-[[4-HYDROXY-2-[(O-TOLYL)AMINO]PHENYL]AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "KSNZFDRXTTZXGC-UHFFFAOYSA-J", "inchi": "InChI=1/C41H33N9O14S4.4Na/c1-22-4-2-3-5-30(22)44-33-21-28(51)13-17-31(33)48-45-25-8-6-24(7-9-25)43-32-16-12-27(20-34(32)66(56,57)58)47-49-39-35(67(59,60)61)18-23-19-36(68(62,63)64)40(41(52)37(23)38(39)42)50-46-26-10-14-29(15-11-26)65(53,54)55;;;;/h2-21,43-44,51-52H,42H2,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(NC5=CC=C(N=NC6=CC=C(O)C=C6NC=7C=CC=CC7C)C=C5)C(=C4)S(=O)(=O)[O-])C3N)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3217208, "pref_name": "3-HYDROXYPREGNA-5,16-DIEN-20-ONE 3-ACETATE", "inchikey": "MZWRIOUCMXPLKV-KHLRSJGRSA-N", "inchi": "InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18+,20-,21-,22-,23+/m1/s1", "smiles": "CC(=O)OC1CCC2(C)C3CCC4(C)C(CC=C4C(=O)C)C3CC=C2C1"}, {"compound_id": 2124403, "pref_name": "KETAMINE HYDROCHLORIDE", "inchikey": "VCMGMSHEPQENPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H", "smiles": "CNC1(c2ccccc2Cl)CCCCC1=O.Cl"}, {"compound_id": 3434879, "pref_name": "2-ENDO-HYDROXY-1,8-CINEOLE", "inchikey": "YVCUGZBVCHODNB-XKSSXDPKSA-N", "inchi": "InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m0/s1", "smiles": "CC1(C)O[C@@]2(C)CC[C@H]1C[C@H]2O"}, {"compound_id": 3257445, "pref_name": "BUTYL 5-OXO-DL-PROLINATE", "inchikey": "QBBAJUQOYIURHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO3/c1-2-3-6-13-9(12)7-4-5-8(11)10-7/h7H,2-6H2,1H3,(H,10,11)", "smiles": "CCCCOC(=O)C1CCC(=O)N1"}, {"compound_id": 3247722, "pref_name": "4,4'-BIS[[4-ANILINO-6-[(2-HYDROXYETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULFONIC ACID", "inchikey": "UCYJMVLISUTARN-VAWYXSNFSA-N", "inchi": "InChI=1S/C36H36N12O8S2/c49-19-17-37-31-43-33(39-25-7-3-1-4-8-25)47-35(45-31)41-27-15-13-23(29(21-27)57(51,52)53)11-12-24-14-16-28(22-30(24)58(54,55)56)42-36-46-32(38-18-20-50)44-34(48-36)40-26-9-5-2-6-10-26/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/b12-11+", "smiles": "OCCNc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCO)nc(Nc5ccccc5)n4)cc3S(O)(=O)=O)c(c2)S(O)(=O)=O)n1"}, {"compound_id": 3227783, "pref_name": "SODIUM 3-(ALLYLOXY)-2-HYDROXYPROPANESULPHONATE", "inchikey": "CJGJYOBXQLCLRG-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H12O5S.Na/c1-2-3-11-4-6(7)5-12(8,9)10;/h2,6-7H,1,3-5H2,(H,8,9,10);/q;+1/p-1", "smiles": "[Na+].OC(COCC=C)CS([O-])(=O)=O"}, {"compound_id": 3443225, "pref_name": "7-(3-((METHYLAMINO)METHYL)PYRROLIDIN-1-YL)-4-OXO-1-PROPYL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "UGNQFLJHTBDQPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O3/c1-3-7-22-12-16(19(24)25)18(23)15-5-4-14(9-17(15)22)21-8-6-13(11-21)10-20-2/h4-5,9,12-13,20H,3,6-8,10-11H2,1-2H3,(H,24,25)", "smiles": "CCCN1C=C(C(=O)O)C(=O)c2ccc(cc12)N3CCC(CNC)C3"}, {"compound_id": 2126944, "pref_name": "HYDROXYTYROSOL", "inchikey": "DPTPQXXDBLPEOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h3-4,6,10-12H,1-2,5H2", "smiles": "OCCCc1ccc(O)c(O)c1"}, {"compound_id": 3244160, "pref_name": "AR-522", "inchikey": "CIDNKDMVSINJCG-GKXONYSUSA-N", "inchi": "InChI=1S/C26H25IO11/c1-9-19(30)24(35)18(27)25(37-9)38-13-7-26(36,14(29)8-28)6-12-15(13)23(34)17-16(22(12)33)20(31)10-4-2-3-5-11(10)21(17)32/h2-5,9,13,18-19,24-25,28,30,33-36H,6-8H2,1H3/t9-,13-,18+,19-,24-,25-,26-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](I)[C@H](O)[C@H]1O"}, {"compound_id": 3238413, "pref_name": "2-(HYDROXYMETHYL)-2-METHYL-3-(METHYLTHIO)PROPIONALDEHYDE", "inchikey": "NVDKDIBCMMSYTO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2S/c1-6(3-7,4-8)5-9-2/h3,8H,4-5H2,1-2H3", "smiles": "O=CC(C)(CO)CSC"}, {"compound_id": 3246893, "pref_name": "6-CHLORO-9-(TETRAHYDRO-2H-PYRAN-2-YL)-9H-PURINE", "inchikey": "QSTASPNCKDPSAH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11ClN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2", "smiles": "ClC1=NC=NC2=C1N=CN2C3OCCCC3"}, {"compound_id": 3210398, "pref_name": "SODIUM 5-CHLORO-4-[4-[(2-CHLOROPHENYL)AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]TOLUENE-3-SULPHONATE", "inchikey": "VOTDNULURGVONZ-UHFFFAOYSA-M", "inchi": "InChI=1/C17H14Cl2N4O4S.Na/c1-9-7-12(19)16(14(8-9)28(25,26)27)23-17(24)15(10(2)22-23)21-20-13-6-4-3-5-11(13)18;/h3-8,15H,1-2H3,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC=2C=CC=CC2Cl)C3=C(Cl)C=C(C=C3S(=O)(=O)[O-])C"}, {"compound_id": 3196068, "pref_name": "SODIUM [(9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-1-ANTHRYL)AMINO]TOLUENESULPHONATE", "inchikey": "LSBIMCPFJCFXQY-UHFFFAOYSA-M", "inchi": "InChI=1/C21H15NO6S.Na/c1-11-5-4-8-15(21(11)29(26,27)28)22-14-9-10-16(23)18-17(14)19(24)12-6-2-3-7-13(12)20(18)25;/h2-10,22-23H,1H3,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(O)C13)NC4=CC=CC(=C4S(=O)(=O)[O-])C"}, {"compound_id": 3235696, "pref_name": "2-METHYLPROP-2-ENOIC ACID--PROPANE-1,2-DIOL (2/1)", "inchikey": "GWNRLZWCXFWXNO-UHFFFAOYSA-N", "inchi": "InChI=1S/2C4H6O2.C3H8O2/c2*1-3(2)4(5)6;1-3(5)2-4/h2*1H2,2H3,(H,5,6);3-5H,2H2,1H3", "smiles": "CC(O)CO.CC(=C)C(O)=O.CC(=C)C(O)=O"}, {"compound_id": 3200799, "pref_name": "5,6,7,8-TETRAHYDRO-2-NAPHTHYLAMINE", "inchikey": "MOXOFSFWYLTCFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4,11H2", "smiles": "Nc1cc2c(CCCC2)cc1"}, {"compound_id": 2124778, "pref_name": "NITAZOXANIDE", "inchikey": "YQNQNVDNTFHQSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)", "smiles": "CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1"}, {"compound_id": 3245277, "pref_name": "NONANEDIOIC ACID, DINONYL ESTER", "inchikey": "KAKCWCBEABKVPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H52O4/c1-3-5-7-9-11-16-20-24-30-26(28)22-18-14-13-15-19-23-27(29)31-25-21-17-12-10-8-6-4-2/h3-25H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCC"}, {"compound_id": 3219831, "pref_name": "TRIMYRISTIN", "inchikey": "DUXYWXYOBMKGIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3", "smiles": "CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC"}, {"compound_id": 3198301, "pref_name": "BETA-D-GLUCOPYRANOSE, 1,3,6-TRIS(3,4,5-TRIHYDROXYBENZOATE)", "inchikey": "RNKMOGIPOMVCHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2", "smiles": "OC1C(COC(=O)c2cc(O)c(O)c(O)c2)OC(OC(=O)c3cc(O)c(O)c(O)c3)C(O)C1OC(=O)c4cc(O)c(O)c(O)c4"}, {"compound_id": 3437557, "pref_name": "5-((4-(DIMETHYLAMINO)-2,6-DIMETHYLPHENYLAMINO)(HEPTAN-2-YL(4-NEOPENTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "BGCAKGMAXGRXLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H53N3O4/c1-12-13-14-15-26(4)39(23-28-18-16-27(17-19-28)22-35(5,6)7)32(30-33(40)42-36(8,9)43-34(30)41)37-31-24(2)20-29(38(10)11)21-25(31)3/h16-21,26,37H,12-15,22-23H2,1-11H3", "smiles": "CCCCCC(C)N(Cc1ccc(CC(C)(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3c(C)cc(cc3C)N(C)C"}, {"compound_id": 3221542, "pref_name": "N,N-OXALYLBIS(CYCLOHEXANONE HYDRAZONE)", "inchikey": "DSRJIHMZAQEUJV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N4O2/c19-13(17-15-11-7-3-1-4-8-11)14(20)18-16-12-9-5-2-6-10-12/h1-10H2,(H,17,19)(H,18,20)", "smiles": "O=C(NN=C1CCCCC1)C(=O)NN=C2CCCCC2"}, {"compound_id": 3220802, "pref_name": "ADEFOVIR", "inchikey": "SUPKOOSCJHTBAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)", "smiles": "Nc1ncnc2n(CCOCP(O)(O)=O)cnc12"}, {"compound_id": 3428271, "pref_name": "2-(3-METHOXY-BENZYL)-NAPHTHALEN-1-OL ", "inchikey": "RZMJQUUMWCNJOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O2/c1-20-16-7-4-5-13(12-16)11-15-10-9-14-6-2-3-8-17(14)18(15)19/h2-10,12,19H,11H2,1H3", "smiles": "COc1cccc(Cc2ccc3ccccc3c2O)c1"}, {"compound_id": 3446421, "pref_name": "4-(4,7-DICHLORO-1,8-NAPHTHYRIDIN-2-YL)MORPHOLINE", "inchikey": "ZXTJRVWQMAJGRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11Cl2N3O/c13-9-7-11(17-3-5-18-6-4-17)16-12-8(9)1-2-10(14)15-12/h1-2,7H,3-6H2", "smiles": "Clc1ccc2c(Cl)cc(nc2n1)N3CCOCC3"}, {"compound_id": 3224527, "pref_name": "ISOPROPYL 2-CHLOROACETOACETATE", "inchikey": "GSNGPDOWIOPXDR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11ClO3/c1-5(2)11-7(10)3-6(9)4-8/h5H,3-4H2,1-2H3", "smiles": "O=C(OC(C)C)CC(=O)CCl"}, {"compound_id": 3236655, "pref_name": "N-(6-HYDROXY-1-NAPHTHYL)ACETAMIDE", "inchikey": "BWGYGWYDRUDOSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-8(14)13-12-4-2-3-9-7-10(15)5-6-11(9)12/h2-7,15H,1H3,(H,13,14)", "smiles": "CC(=O)Nc1c2ccc(O)cc2ccc1"}, {"compound_id": 3430576, "pref_name": "3-[5-(3-CHLORO-PHENYL)-[1,3,4]THIADIAZOL-2-YL]-2-(2-P-TOLYL-VINYL)-3H-QUINAZOLIN-4-ONE ", "inchikey": "PARIPZQYWXWGEM-BUHFOSPRSA-N", "inchi": "InChI=1S/C25H17ClN4OS/c1-16-9-11-17(12-10-16)13-14-22-27-21-8-3-2-7-20(21)24(31)30(22)25-29-28-23(32-25)18-5-4-6-19(26)15-18/h2-15H,1H3/b14-13+", "smiles": "Cc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4nnc(s4)c5cccc(Cl)c5)cc1"}, {"compound_id": 3442458, "pref_name": "ETHYL 3-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-4-OXO-7-(TRIFLUOROMETHYL)-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "WWTIDHUXFWBYNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8ClF6N5O3/c1-2-30-12(28)9-10(15(20,21)22)24-27-11(9)23-25-26(13(27)29)8-4-3-6(16)5-7(8)14(17,18)19/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1c2N=NN(C(=O)n2nc1C(F)(F)F)c3ccc(Cl)cc3C(F)(F)F"}, {"compound_id": 3196180, "pref_name": "1-(4-(TRANS-4-PENTYLCYCLOHEXYL)PHENYL)ETHANONE", "inchikey": "ALIWXHRFAQHUSM-KCKOCUFDSA-N", "inchi": "InChI=1S/C19H28O/c1-3-4-5-6-16-7-9-18(10-8-16)19-13-11-17(12-14-19)15(2)20/h11-14,16,18H,3-10H2,1-2H3/t16-,18?", "smiles": "CCCCC[C@H]1CCC(CC1)c1ccc(cc1)C(C)=O"}, {"compound_id": 3213406, "pref_name": "DICHROMIC ACID", "inchikey": "CMMUKUYEPRGBFB-UHFFFAOYSA-L", "inchi": "InChI=1S/2Cr.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2", "smiles": "O[Cr](=O)(=O)O[Cr](O)(=O)=O"}, {"compound_id": 3247093, "pref_name": "ETHYL 3-ETHYL-4,7-DIMETHYL-2,6-OCTADIENOATE", "inchikey": "NZYDJUTXGIGUQA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-6-13(10-14(15)16-7-2)12(5)9-8-11(3)4/h8,10,12H,6-7,9H2,1-5H3", "smiles": "O=C(OCC)C=C(CC)C(C)CC=C(C)C"}, {"compound_id": 3459983, "pref_name": "(2Z,4Z)-10-METHYL-N-PHENYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "QZBAXXMRMTUWBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4S/c1-12-6-5-7-13-10-14-11-19-22-18(23-17(14)21-16(12)13)20-15-8-3-2-4-9-15/h2-11H,1H3,(H,20,22)", "smiles": "Cc1cccc2cc3C=NN=C(Nc4ccccc4)Sc3nc12"}, {"compound_id": 3432764, "pref_name": "N-((13AS,14S)-2,3,6-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-YL)ACETAMIDE", "inchikey": "ZOOIUGARZLISTI-SQJMNOBHSA-N", "inchi": "InChI=1S/C25H28N2O4/c1-14(28)26-25-21-6-5-9-27(21)13-20-16-8-7-15(29-2)10-17(16)18-11-22(30-3)23(31-4)12-19(18)24(20)25/h7-8,10-12,21,25H,5-6,9,13H2,1-4H3,(H,26,28)/t21-,25+/m0/s1", "smiles": "COc1ccc2c3CN4CCC[C@H]4[C@@H](NC(=O)C)c3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 2126173, "pref_name": "CEBRANOPADOL", "inchikey": "CSMVOZKEWSOFER-RQNOJGIXSA-N", "inchi": "InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3/t23-,24-", "smiles": "CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12"}, {"compound_id": 3192842, "pref_name": "PROSULFURON", "inchikey": "LTUNNEGNEKBSEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)", "smiles": "COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1"}, {"compound_id": 3451367, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N'-((THIOPHEN-2-YL)METHYLENE)PROPANEHYDRAZIDE", "inchikey": "YNDKNFTZFADPSP-WSVATBPTSA-N", "inchi": "InChI=1S/C14H11Cl3N2O2S/c1-8(14(20)19-18-7-9-3-2-4-22-9)21-13-6-11(16)10(15)5-12(13)17/h2-8H,1H3,(H,19,20)/b18-7-", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)N\\N=C/c2cccs2"}, {"compound_id": 3215377, "pref_name": "N-BENZYLFORMAMIDE", "inchikey": "IIBOGKHTXBPGEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)", "smiles": "C1=CC=C(C=C1)CNC=O"}, {"compound_id": 3435390, "pref_name": "N-TERT-BUTYL-4-METHYL-N'-(4-NITROBENZOYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "DJQYUKARENIXLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5O4S/c1-9-12(25-18-16-9)14(22)19(15(2,3)4)17-13(21)10-5-7-11(8-6-10)20(23)24/h5-8H,1-4H3,(H,17,21)", "smiles": "Cc1nnsc1C(=O)N(NC(=O)c2ccc(cc2)[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 3234241, "pref_name": "TRISODIUM 3-[[2-(ACETYLAMINO)-4-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "UYOWNJSHICAUHQ-UHFFFAOYSA-K", "inchi": "InChI=1/C27H21ClN8O10S3.3Na/c1-14(37)29-22-12-16(31-27-33-25(28)32-26(34-27)30-15-5-8-18(9-6-15)47(38,39)40)7-10-21(22)36-35-17-11-20-19(24(13-17)49(44,45)46)3-2-4-23(20)48(41,42)43;;;/h2-13H,1H3,(H,29,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,30,31,32,33,34);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC(=CC=C1N=NC=2C=C3C(C=CC=C3S(=O)(=O)[O-])=C(C2)S(=O)(=O)[O-])NC=4N=C(Cl)N=C(N4)NC5=CC=C(C=C5)S(=O)(=O)[O-])C"}, {"compound_id": 3217563, "pref_name": "6-BENZYL-2-CHLOROPHENOL", "inchikey": "WBPAVXSLTANIFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClO/c14-12-8-4-7-11(13(12)15)9-10-5-2-1-3-6-10/h1-8,15H,9H2", "smiles": "Oc1c(Cc2ccccc2)cccc1Cl"}, {"compound_id": 3208511, "pref_name": "CILAZAPRILAT", "inchikey": "UVAUYSRYXACKSC-ULQDDVLXSA-N", "inchi": "InChI=1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/t15-,16-,17-/m0/s1", "smiles": "OC(=O)[C@H](CCc1ccccc1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(O)=O"}, {"compound_id": 3122938, "pref_name": "APINOCALTAMIDE", "inchikey": "LSYANGLAZUZYFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)", "smiles": "N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1"}, {"compound_id": 3434030, "pref_name": "(5-(2,4-DIFLUOROPHENYL)FURAN-2-YL)METHYL 2,6-DIFLUOROBENZOYLCARBAMATE", "inchikey": "XOOXHNZKZGREFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11F4NO4/c20-10-4-6-12(15(23)8-10)16-7-5-11(28-16)9-27-19(26)24-18(25)17-13(21)2-1-3-14(17)22/h1-8H,9H2,(H,24,25,26)", "smiles": "Fc1ccc(c(F)c1)c2oc(COC(=O)NC(=O)c3c(F)cccc3F)cc2"}, {"compound_id": 3458544, "pref_name": "1-(CYCLOHEXYLMETHOXY)-5-ETHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "DHVHXXWISAFREV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O3S/c1-2-16-17(22)20-19(23)21(24-13-14-9-5-3-6-10-14)18(16)25-15-11-7-4-8-12-15/h4,7-8,11-12,14H,2-3,5-6,9-10,13H2,1H3,(H,20,22,23)", "smiles": "CCC1=C(Sc2ccccc2)N(OCC3CCCCC3)C(=O)NC1=O"}, {"compound_id": 3258493, "pref_name": "BENZENESULFONIC ACID, 4-[4,5-DIHYDRO-4-[3-[5-HYDROXY-3-METHYL-1-(4-SULFOPHENYL)-1H-PYRAZOL-4-YL]-2-PROPENYLIDENE]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]-", "inchikey": "FNDCLGUEMQQMSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N4O8S2/c1-14-20(22(28)26(24-14)16-6-10-18(11-7-16)36(30,31)32)4-3-5-21-15(2)25-27(23(21)29)17-8-12-19(13-9-17)37(33,34)35/h3-13,24H,1-2H3,(H,30,31,32)(H,33,34,35)/b4-3+,21-5-", "smiles": "Cc1c(C=CC=C2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)O)C)c(=O)n([nH]1)c1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3431794, "pref_name": "(S)-2-(N-(4-(2-ACETAMIDO-3-OXO-3-(PENTYLAMINO)PROPYL)NAPHTHALEN-1-YL)-1-CARBOXYFORMAMIDO)BENZOIC ACID", "inchikey": "UESXELNYBIOROE-QHCPKHFHSA-N", "inchi": "InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1", "smiles": "CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c3ccccc13)NC(=O)C"}, {"compound_id": 3427754, "pref_name": "2-(2,5-DI(AZIRIDIN-1-YL)-4-METHYL-3,6-DIOXOCYCLOHEXA-1,4-DIENYL)ETHYL CARBAMATE ", "inchikey": "XNBACIBDAYKVJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O4/c1-8-10(16-3-4-16)13(19)9(2-7-21-14(15)20)11(12(8)18)17-5-6-17/h2-7H2,1H3,(H2,15,20)", "smiles": "CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)CCOC(=O)N"}, {"compound_id": 3436952, "pref_name": "ETHYL 1-(2-BROMOPHENYL)-5-PHENYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "BSUFLVKIHAYNLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrN2O2/c1-2-23-18(22)14-12-20-21(16-11-7-6-10-15(16)19)17(14)13-8-4-3-5-9-13/h3-12H,2H2,1H3", "smiles": "CCOC(=O)c1cnn(c2ccccc2Br)c1c3ccccc3"}, {"compound_id": 3218921, "pref_name": "PROPYLENE CARBONATE", "inchikey": "RUOJZAUFBMNUDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3", "smiles": "CC1COC(=O)O1"}, {"compound_id": 2321406, "pref_name": "ALANYL GLUTAMINE", "inchikey": "HJCMDXDYPOUFDY-WHFBIAKZSA-N", "inchi": "InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1", "smiles": "C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O"}, {"compound_id": 3429522, "pref_name": "(S)-2-(4-(3-(1-(CARBOXYMETHYL)-2,3-DIHYDRO-1H-INDEN-5-YLOXY)PROPOXY)-3-METHOXYPHENYL)-4-METHYLTHIAZOLE-5-CARBOXYLIC ACID ", "inchikey": "CEQIFVNZZJWOTJ-KRWDZBQOSA-N", "inchi": "InChI=1S/C26H27NO7S/c1-15-24(26(30)31)35-25(27-15)18-6-9-21(22(13-18)32-2)34-11-3-10-33-19-7-8-20-16(12-19)4-5-17(20)14-23(28)29/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3,(H,28,29)(H,30,31)/t17-/m0/s1", "smiles": "COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(C)c(s4)C(=O)O"}, {"compound_id": 3231276, "pref_name": "DISODIUM 6-[[2-(2-CYCLOHEXYLPHENOXY)PHENYL]AZO]-4-[[(2,4-DICHLOROPHENOXY)ACETYL]AMINO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONATE", "inchikey": "FJPSYWZMPAMVJO-UHFFFAOYSA-L", "inchi": "InChI=1/C36H31Cl2N3O10S2.2Na/c37-22-14-16-29(25(38)18-22)50-20-33(42)39-27-15-17-31(52(44,45)46)24-19-32(53(47,48)49)35(36(43)34(24)27)41-40-26-11-5-7-13-30(26)51-28-12-6-4-10-23(28)21-8-2-1-3-9-21;;/h4-7,10-19,21,43H,1-3,8-9,20H2,(H,39,42)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C=2C=C(C(N=NC=3C=CC=CC3OC=4C=CC=CC4C5CCCCC5)=C(O)C12)S(=O)(=O)[O-])S(=O)(=O)[O-])COC6=CC=C(Cl)C=C6Cl"}, {"compound_id": 3235013, "pref_name": "CHLORODIFLUOROMETHANE", "inchikey": "VOPWNXZWBYDODV-UHFFFAOYSA-N", "inchi": "InChI=1S/CHClF2/c2-1(3)4/h1H", "smiles": "C(F)(F)Cl"}, {"compound_id": 3235454, "pref_name": "HYDROGEN 9-[(3-METHOXYPHENYL)AMINO]-7-PHENYL-5-(PHENYLAMINO)-4,10-DISULPHONATOBENZO[A]PHENAZINIUM, SODIUM SALT", "inchikey": "CICVZEBTHVWNLD-UHFFFAOYSA-O", "inchi": "InChI=1S/C35H26N4O7S2/c1-46-25-15-8-12-23(18-25)37-28-19-30-27(21-33(28)48(43,44)45)38-35-26-16-9-17-32(47(40,41)42)34(26)29(36-22-10-4-2-5-11-22)20-31(35)39(30)24-13-6-3-7-14-24/h2-21H,1H3,(H3,36,37,40,41,42,43,44,45)/p+1", "smiles": "[Na+].[Na+].COc1cccc(Nc2cc3c(cc2[S]([O-])(=O)=O)nc4c5cccc(c5c(Nc6ccccc6)cc4[n+]3c7ccccc7)[S]([O-])(=O)=O)c1"}, {"compound_id": 3200028, "pref_name": "2,4-DIBROMOBENZOIC ACID", "inchikey": "NAGGYODWMPFKJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Br2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)", "smiles": "OC(=O)c1c(Br)cc(Br)cc1"}, {"compound_id": 3428097, "pref_name": "(2E)-3-(3-NITROPHENYL)-1-PHENYLPROP-2-EN-1-ONE ", "inchikey": "SMFBODMWKWBFOK-MDZDMXLPSA-N", "inchi": "InChI=1S/C15H11NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-11H/b10-9+", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\C(=O)c2ccccc2)c1"}, {"compound_id": 3459069, "pref_name": "3-[3-(ALLYLOXYBENZYLIDENE)-AMINO]-2-PHENYL-3H-QUINAZOLIN-4-ONE", "inchikey": "DZYZHPGTWKDPLM-KOEQRZSOSA-N", "inchi": "InChI=1S/C24H19N3O2/c1-2-15-29-20-12-8-9-18(16-20)17-25-27-23(19-10-4-3-5-11-19)26-22-14-7-6-13-21(22)24(27)28/h2-14,16-17H,1,15H2/b25-17+", "smiles": "C=CCOc1cccc(\\C=N\\N2C(=O)c3ccccc3N=C2c4ccccc4)c1"}, {"compound_id": 3220910, "pref_name": "ETHANOL, 2,2'-(PROPYLIMINO)BIS-", "inchikey": "OZICRFXCUVKDRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO2/c1-2-3-8(4-6-9)5-7-10/h9-10H,2-7H2,1H3", "smiles": "CCCN(CCO)CCO"}, {"compound_id": 3193044, "pref_name": "CYCLOPENTANOL, 1-(2-PROPENYL)-", "inchikey": "LEWSEJSBOCWBQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c1-2-5-8(9)6-3-4-7-8/h2,9H,1,3-7H2", "smiles": "OC1(CC=C)CCCC1"}, {"compound_id": 2124967, "pref_name": "PHENTERMINE HYDROCHLORIDE", "inchikey": "NCAIGTHBQTXTLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N.ClH/c1-10(2,11)8-9-6-4-3-5-7-9;/h3-7H,8,11H2,1-2H3;1H", "smiles": "CC(C)(N)Cc1ccccc1.Cl"}, {"compound_id": 3457218, "pref_name": "(S)-ETHYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)PROPANOATE", "inchikey": "CCEXFRZCSUWXTD-ZKXNXJMVSA-N", "inchi": "InChI=1S/C14H16ClNO3/c1-3-19-14(18)10(2)16-13(17)9-6-11-4-7-12(15)8-5-11/h4-10H,3H2,1-2H3,(H,16,17)/b9-6+/t10-/m0/s1", "smiles": "CCOC(=O)[C@H](C)NC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 2123650, "pref_name": "DEXMETHYLPHENIDATE HYDROCHLORIDE", "inchikey": "JUMYIBMBTDDLNG-OJERSXHUSA-N", "inchi": "InChI=1S/C14H19NO2.ClH/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3;1H/t12-,13-;/m1./s1", "smiles": "COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1.Cl"}, {"compound_id": 3458785, "pref_name": "3-(4-BROMOBENZYLSULFONYL)-N-(4-FLUOROBENZYLIDENE)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "DLAAKZGJLBNUMT-OPEKNORGSA-N", "inchi": "InChI=1S/C22H19BrFN5O2S2/c1-14(2)19-12-32-21(26-19)20-27-28-22(29(20)25-11-15-5-9-18(24)10-6-15)33(30,31)13-16-3-7-17(23)8-4-16/h3-12,14H,13H2,1-2H3/b25-11+", "smiles": "CC(C)c1csc(n1)c2nnc(n2\\N=C\\c3ccc(F)cc3)S(=O)(=O)Cc4ccc(Br)cc4"}, {"compound_id": 3200889, "pref_name": "2-[(P-METHYL-A-PHENYLBENZYL)OXY]ETHYL(DIMETHYL)AMINE", "inchikey": "PJUYQWIDNIAHIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23NO/c1-15-9-11-17(12-10-15)18(20-14-13-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3", "smiles": "O(CCN(C)C)C(C=1C=CC=CC1)C2=CC=C(C=C2)C"}, {"compound_id": 3450134, "pref_name": "1-(2-BUTOXYETHOXY)-4-NEOPENTYLBENZENE", "inchikey": "HDEKICRLUDWPAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-5-6-11-18-12-13-19-16-9-7-15(8-10-16)14-17(2,3)4/h7-10H,5-6,11-14H2,1-4H3", "smiles": "CCCCOCCOc1ccc(CC(C)(C)C)cc1"}, {"compound_id": 3203861, "pref_name": "ZINC DIOLEATE", "inchikey": "LPEBYPDZMWMCLZ-UHFFFAOYSA-L", "inchi": "InChI=1S/2C18H34O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Zn+2].CCCCCCCCC=C/CCCCCCCC(=O)[O-].CCCCCCCCC=C/CCCCCCCC(=O)[O-]"}, {"compound_id": 3216285, "pref_name": "DISULFIDE, 2,4-DIMETHYLPHENYL 2,5-DIMETHYLPHENYL", "inchikey": "GPIVSAFVQWEQOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-6-8-15(14(4)9-11)17-18-16-10-12(2)5-7-13(16)3/h5-10H,1-4H3", "smiles": "Cc1cc(C)c(SSc2c(C)ccc(C)c2)cc1"}, {"compound_id": 3453584, "pref_name": "4-CHLORO-1,3-DIMETHYL-N-(2-METHYL-1-PHENYLPROPYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "VLGIOHZDFBOGHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3O/c1-10(2)14(12-8-6-5-7-9-12)18-16(21)15-13(17)11(3)19-20(15)4/h5-10,14H,1-4H3,(H,18,21)", "smiles": "CC(C)C(NC(=O)c1c(Cl)c(C)nn1C)c2ccccc2"}, {"compound_id": 3196801, "pref_name": "3-METHYL-1-(2,4-XYLYL)THIOUREA", "inchikey": "HZAOAIZJMMTSFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2S/c1-7-4-5-9(8(2)6-7)12-10(13)11-3/h4-6H,1-3H3,(H2,11,12,13)", "smiles": "CNC(=S)Nc1c(C)cc(C)cc1"}, {"compound_id": 3241312, "pref_name": "C10 ALCOHOL, 8 EO MULTIBRANCHED (TRIMER-PROPEN-OXO-ALCOHOL)", "inchikey": "IEIZWXQUNYNVTH-QUKKLUBMSA-N", "inchi": "InChI=1S/C35H66O15/c1-2-3-4-5-6-7-8-9-16-40-20-21-41-22-23-42-24-25-43-26-27-44-28-29-48-34(46-18-11-14-37)31-50-35(47-19-12-15-38)32-49-33(30-39)45-17-10-13-36/h10-12,17-19,33-39H,2-9,13-16,20-32H2,1H3/b17-10+,18-11+,19-12+", "smiles": "OCC(O/C=C/CO)OCC(O/C=C/CO)OCC(O/C=C/CO)OCCOCCOCCOCCOCCOCCCCCCCCCC"}, {"compound_id": 3451425, "pref_name": "2-(2-FLUORO-4-BIPHENYLYL)-N-[2-(5-NITROFURAN-2-YL)-4-OXO-1,3-THIAZOLIDINE-3-YL]PROPANAMIDE", "inchikey": "BGPVRFYZOGJGNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18FN3O5S/c1-13(15-7-8-16(17(23)11-15)14-5-3-2-4-6-14)21(28)24-25-19(27)12-32-22(25)18-9-10-20(31-18)26(29)30/h2-11,13,22H,12H2,1H3,(H,24,28)", "smiles": "CC(C(=O)NN1C(SCC1=O)c2oc(cc2)[N+](=O)[O-])c3ccc(c(F)c3)c4ccccc4"}, {"compound_id": 3234668, "pref_name": "DISODIUM 6-AMINO-3-[(4-CHLORO-5-METHYL-2-SULPHONATOPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "UWTWHBIPUFILGI-UHFFFAOYSA-L", "inchi": "InChI=1/C17H14ClN3O7S2.2Na/c1-8-4-13(14(7-12(8)18)29(23,24)25)20-21-16-15(30(26,27)28)5-9-2-3-10(19)6-11(9)17(16)22;;/h2-7,22H,19H2,1H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(Cl)=C(C=C1N=NC2=C(O)C3=CC(N)=CC=C3C=C2S(=O)(=O)[O-])C"}, {"compound_id": 3193129, "pref_name": "C10 ALCOHOL, 11 EO MULTIBRANCHED (TRIMER-PROPEN-OXO-ALCOHOL)", "inchikey": "GWZMFBMIMVXUKW-QUKKLUBMSA-N", "inchi": "InChI=1S/C41H78O18/c1-2-3-4-5-6-7-8-9-16-46-20-21-47-22-23-48-24-25-49-26-27-50-28-29-51-30-31-52-32-33-53-34-35-57-40(55-18-11-14-43)37-59-41(56-19-12-15-44)38-58-39(36-45)54-17-10-13-42/h10-12,17-19,39-45H,2-9,13-16,20-38H2,1H3/b17-10+,18-11+,19-12+", "smiles": "OCC(O/C=C/CO)OCC(O/C=C/CO)OCC(O/C=C/CO)OCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCC"}, {"compound_id": 3210131, "pref_name": "5-[(2-AMINOCYCLOHEXYL)METHYL]-O-TOLUIDINE", "inchikey": "NUJPGASUAKAPHT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N2/c1-10-6-7-11(9-14(10)16)8-12-4-2-3-5-13(12)15/h6-7,9,12-13H,2-5,8,15-16H2,1H3", "smiles": "NC1=CC(=CC=C1C)CC2CCCCC2N"}, {"compound_id": 3260470, "pref_name": "2,3,5-TRIMETHYL-4-PHENYLTETRAHYDROFURAN", "inchikey": "AHURUFWASMODST-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O/c1-9-10(2)14-11(3)13(9)12-7-5-4-6-8-12/h4-11,13H,1-3H3", "smiles": "O1C(C)C(C=2C=CC=CC2)C(C)C1C"}, {"compound_id": 3204212, "pref_name": "2,4,6-TRIS(HEPTAFLUOROPROPYL)-1,3,5-TRIAZINE", "inchikey": "KXQUYHRRCVECPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12F21N3/c13-4(14,7(19,20)10(25,26)27)1-34-2(5(15,16)8(21,22)11(28,29)30)36-3(35-1)6(17,18)9(23,24)12(31,32)33", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C1=NC(=NC(=N1)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3460699, "pref_name": "4-{4-[2-(4-(2-CHLOROQUINOXALIN-3-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}-N,5-DIMETHYLTHIAZOL-2-AMINE", "inchikey": "ANZYYKYXKUBCBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27ClN6S/c1-17-22(30-25(27-2)33-17)19-9-7-18(8-10-19)11-12-31-13-15-32(16-14-31)24-23(26)28-20-5-3-4-6-21(20)29-24/h3-10H,11-16H2,1-2H3,(H,27,30)", "smiles": "CNc1nc(c(C)s1)c2ccc(CCN3CCN(CC3)c4nc5ccccc5nc4Cl)cc2"}, {"compound_id": 3204204, "pref_name": "1,4-DIHYDRO-6-NITRO-2H-3,1-BENZOXAZIN-2-ONE", "inchikey": "NLLUNRCIKRPYMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O4/c11-8-9-7-2-1-6(10(12)13)3-5(7)4-14-8/h1-3H,4H2,(H,9,11)", "smiles": "[O-][N+](=O)c1cc2c(NC(=O)OC2)cc1"}, {"compound_id": 3449102, "pref_name": "3-FLUORO-N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]-BENZAMIDE", "inchikey": "GJLWNZAYNOFPHT-QNMIOERPSA-N", "inchi": "InChI=1S/C29H26FNO8/c1-34-22-8-15(9-23(35-2)27(22)36-3)24-17-10-20-21(39-13-38-20)11-18(17)26(19-12-37-29(33)25(19)24)31-28(32)14-5-4-6-16(30)7-14/h4-11,19,24-26H,12-13H2,1-3H3,(H,31,32)/t19-,24+,25-,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4cccc(F)c4)c5cc6OCOc6cc25"}, {"compound_id": 3445353, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 3-FLUOROBENZOATE", "inchikey": "VFTDEFYEAIFHMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12FNO4/c18-12-5-3-4-11(10-12)17(22)23-9-8-19-15(20)13-6-1-2-7-14(13)16(19)21/h1-7,10H,8-9H2", "smiles": "Fc1cccc(c1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3458281, "pref_name": "6,7,8,9-TETRAHYDRO-5-(3,4-DIMETHOXYPHENYL)-2-PHENYLPYRIMIDO[4,5-B]QUINOLIN-4(3H,5H,10H)-ONE", "inchikey": "ZFDRUXWQDLHJSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N3O3/c1-30-19-13-12-16(14-20(19)31-2)21-17-10-6-7-11-18(17)26-24-22(21)25(29)28-23(27-24)15-8-4-3-5-9-15/h3-5,8-9,12-14,21H,6-7,10-11H2,1-2H3,(H2,26,27,28,29)", "smiles": "COc1ccc(cc1OC)C2C3=C(CCCC3)NC4=C2C(=O)NC(=N4)c5ccccc5"}, {"compound_id": 3455187, "pref_name": "CARPROPAMID", "inchikey": "RXDMAYSSBPYBFW-RTKOKRJTSA-N", "inchi": "InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9?,10-,14+/m0/s1", "smiles": "CC[C@@]1([C@H](C)C1(Cl)Cl)C(=O)NC(C)c2ccc(Cl)cc2"}, {"compound_id": 3210230, "pref_name": "2,5,6-TRIMETHYLHEPT-4-ENAL", "inchikey": "XHOFTJRCBBQRFB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-8(2)10(4)6-5-9(3)7-11/h6-9H,5H2,1-4H3", "smiles": "O=CC(C)CC=C(C)C(C)C"}, {"compound_id": 3235203, "pref_name": "P-[(4-AMINO-O-TOLYL)AZO]-N,N-DIMETHYLBENZENESULPHONAMIDE", "inchikey": "SMSKXAUMUGPIAO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18N4O2S/c1-11-10-12(16)4-9-15(11)18-17-13-5-7-14(8-6-13)22(20,21)19(2)3/h4-10H,16H2,1-3H3", "smiles": "O=S(=O)(C1=CC=C(N=NC2=CC=C(N)C=C2C)C=C1)N(C)C"}, {"compound_id": 3210332, "pref_name": "9-OCTADECENOIC ACID, 12-(SULFOOXY)-, DIPOTASSIUM SALT", "inchikey": "CYKFQSXTIVGYDT-FMIVXFBMSA-N", "inchi": "InChI=1S/C18H34O6S/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22,23)/b12-9+", "smiles": "[K+].[K+].CCCCCCC(CC=CCCCCCCCC([O-])=O)O[S]([O-])(=O)=O"}, {"compound_id": 3256257, "pref_name": "1,2,3,4-TETRACHLORONAPHTHALENE", "inchikey": "NAQWICRLNQSPPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl4/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4H", "smiles": "c1ccc2c(c1)c(c(c(c2Cl)Cl)Cl)Cl"}, {"compound_id": 3458147, "pref_name": "1-(2-CHLORO)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "OTUATAFEHOULAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClN6/c17-11-7-3-1-5-9(11)14-20-22-16-21-19-13-10-6-2-4-8-12(10)18-15(13)23(14)16/h1-8,18H", "smiles": "Clc1ccccc1c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3260465, "pref_name": "4-METHYL-N,N'-M-PHENYLENEDIFORMAMIDE", "inchikey": "YRNQKAIOPGZNHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-6H,1H3,(H,10,12)(H,11,13)", "smiles": "O=CNC1=CC=C(C(=C1)NC=O)C"}, {"compound_id": 3443870, "pref_name": "N'-BENZYLIDENE-9-FLUORO-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-7-OXO-3,7-DIHYDRO-2H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-CARBOHYDRAZIDE", "inchikey": "SLTKPBIMQLHAHH-UVHMKAGCSA-N", "inchi": "InChI=1S/C25H26FN5O3/c1-16-15-34-24-21-18(12-20(26)22(24)30-10-8-29(2)9-11-30)23(32)19(14-31(16)21)25(33)28-27-13-17-6-4-3-5-7-17/h3-7,12-14,16H,8-11,15H2,1-2H3,(H,28,33)/b27-13+", "smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)N\\N=C\\c5ccccc5"}, {"compound_id": 3441302, "pref_name": "N-(4,6-DIISOPROPYLPYRIMIDIN-2-YLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "DBHWSTUQJOGXKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38N4O4S/c1-16(2)18-15-19(17(3)4)25-22(24-18)26-23(29)27-32(30,31)21-14-12-10-8-6-5-7-9-11-13-20(21)28/h15-17,21H,5-14H2,1-4H3,(H2,24,25,26,27,29)", "smiles": "CC(C)c1cc(nc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)n1)C(C)C"}, {"compound_id": 3213199, "pref_name": "1,2,3,4-TETRAHYDRO-1-METHYL-4-NONYLNAPHTHALENE", "inchikey": "MJRWNISWNMCQDF-UHFFFAOYSA-N", "inchi": "InChI=1/C20H32/c1-3-4-5-6-7-8-9-12-18-16-15-17(2)19-13-10-11-14-20(18)19/h10-11,13-14,17-18H,3-9,12,15-16H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C(C)CCC2CCCCCCCCC"}, {"compound_id": 3249516, "pref_name": "METHANONE, [METHYLENEBIS(6-HYDROXY-4-METHOXY-3,1-PHENYLENE)]BIS[PHENYL-", "inchikey": "DCBNMBIOGUANTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24O6/c1-34-26-16-24(30)22(28(32)18-9-5-3-6-10-18)14-20(26)13-21-15-23(25(31)17-27(21)35-2)29(33)19-11-7-4-8-12-19/h3-12,14-17,30-31H,13H2,1-2H3", "smiles": "COc1cc(O)c(cc1Cc1cc(c(cc1OC)O)C(=O)c1ccccc1)C(=O)c1ccccc1"}, {"compound_id": 3248173, "pref_name": "ELUCAINE", "inchikey": "AVXDZNOJIVOGRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO2/c1-3-20(4-2)15-18(16-11-7-5-8-12-16)22-19(21)17-13-9-6-10-14-17/h5-14,18H,3-4,15H2,1-2H3", "smiles": "CCN(CC)CC(OC(=O)c1ccccc1)c2ccccc2"}, {"compound_id": 3219276, "pref_name": "PERFLUORO-3,6-DIOXAOCTANE-1,8-DIOIC ACID", "inchikey": "PXMYQUXWTLQKLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2F8O6/c7-3(8,1(15)16)19-5(11,12)6(13,14)20-4(9,10)2(17)18/h(H,15,16)(H,17,18)", "smiles": "OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(O)=O"}, {"compound_id": 2127623, "pref_name": "ONO-2952", "inchikey": "ZBQMTQGDBFZUBG-NRFANRHFSA-N", "inchi": "InChI=1S/C22H20ClFN2O2/c1-12(27)26-11-22(8-9-22)19-18-15(24)4-3-5-16(18)25-20(19)21(26)14-7-6-13(23)10-17(14)28-2/h3-7,10,21,25H,8-9,11H2,1-2H3/t21-/m0/s1", "smiles": "COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)CN1C(C)=O"}, {"compound_id": 3204018, "pref_name": "N,N'-BIS(SALICYL)HYDRAZINE", "inchikey": "UORSDGBOJHYJLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O4/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18/h1-8,17-18H,(H,15,19)(H,16,20)", "smiles": "Oc1ccccc1C(=O)NNC(=O)c1c(O)cccc1"}, {"compound_id": 2126626, "pref_name": "ERGONOVINE", "inchikey": "WVVSZNPYNCNODU-XTQGRXLLSA-N", "inchi": "InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1", "smiles": "C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1"}, {"compound_id": 3254523, "pref_name": "1,2-DIBROMO-4-(1,2-DIBROMOETHYL)CYCLOHEXANE", "inchikey": "PQRRSJBLKOPVJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12Br4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h5-8H,1-4H2", "smiles": "BrCC(Br)C1CCC(Br)C(Br)C1"}, {"compound_id": 3429208, "pref_name": "4-((8-BROMONAPHTHALEN-2-YL)METHYL)-5-(PIPERIDIN-4-YL)ISOXAZOL-3-OL ", "inchikey": "PCMYNFZJGYIEBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19BrN2O2/c20-17-3-1-2-13-5-4-12(10-15(13)17)11-16-18(24-22-19(16)23)14-6-8-21-9-7-14/h1-5,10,14,21H,6-9,11H2,(H,22,23)", "smiles": "Oc1noc(C2CCNCC2)c1Cc3ccc4cccc(Br)c4c3"}, {"compound_id": 3231301, "pref_name": "METIOXATE", "inchikey": "IXQKKLAOJKWQCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N3O4S/c1-4-25-13-15(21(27)29-12-11-24-9-7-14(2)8-10-24)19(26)18-16(25)5-6-17-20(18)30-22(28)23(17)3/h5-6,13-14H,4,7-12H2,1-3H3", "smiles": "CCN1C=C(C(=O)OCCN2CCC(C)CC2)C(=O)c3c1ccc4N(C)C(=O)Sc34"}, {"compound_id": 3224417, "pref_name": "TRIDECYL BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "SMYKBXMWXCZOLU-UHFFFAOYSA-N", "inchi": "InChI=1/C39H66O6/c1-4-7-10-13-16-19-22-25-30-43-37(40)34-28-29-35(38(41)44-31-26-23-20-17-14-11-8-5-2)36(33-34)39(42)45-32-27-24-21-18-15-12-9-6-3/h28-29,33H,4-27,30-32H2,1-3H3", "smiles": "O=C(OCCCCCCCCCC)C1=CC=C(C(=O)OCCCCCCCCCC)C(=C1)C(=O)OCCCCCCCCCC"}, {"compound_id": 3448815, "pref_name": "2-[1-(4-FUOROBENZYL)-1H-BENZIMIDAZOL-2-YL]-5-METHYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "AYCNBGDCMQYVMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13FN4OS/c1-24-17-21-20-16(23-17)15-19-13-4-2-3-5-14(13)22(15)10-11-6-8-12(18)9-7-11/h2-9H,10H2,1H3", "smiles": "CSc1oc(nn1)c2nc3ccccc3n2Cc4ccc(F)cc4"}, {"compound_id": 3245181, "pref_name": "4-[2-(2,5-DIMETHOXYPHENYL)VINYL]ANILINE", "inchikey": "OZGXSMOLBWHIQA-ZZXKWVIFSA-N", "inchi": "InChI=1/C16H17NO2/c1-18-15-9-10-16(19-2)13(11-15)6-3-12-4-7-14(17)8-5-12/h3-11H,17H2,1-2H3", "smiles": "O(C1=CC=C(OC)C(C=CC2=CC=C(N)C=C2)=C1)C"}, {"compound_id": 3210046, "pref_name": "2,4,6-TRICHLOROPHENYL ISOTHIOCYANATE", "inchikey": "DSXVZIOQROMOEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2Cl3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H", "smiles": "Clc1cc(Cl)c(N=C=S)c(Cl)c1"}, {"compound_id": 3202111, "pref_name": "DISODIUM 4,4'-DIAMINOSTILBENE-2,2'-DISULPHONATE", "inchikey": "REJHVSOVQBJEBF-UHFFFAOYSA-L", "inchi": "InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)/p-2", "smiles": "C(=Cc1ccc(N)cc1S(=O)(=O)[O-])c1ccc(N)cc1S(=O)(=O)[O-]"}, {"compound_id": 3256027, "pref_name": "BENZOIC ACID, 4-(TRIFLUOROMETHYL)-", "inchikey": "SWKPKONEIZGROQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)", "smiles": "OC(=O)c1ccc(cc1)C(F)(F)F"}, {"compound_id": 3200891, "pref_name": "HI 42", "inchikey": "DGYBJCOBOXXRPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O4/c1-4-5-12-25-15-19(27)16-30-20-9-6-17(7-10-20)23-13-18-8-11-21(29-3)14-22(18)24(28)26(23)2/h6-11,13-14,19,25,27H,4-5,12,15-16H2,1-3H3", "smiles": "CCCCNCC(O)COc1ccc(cc1)C2=Cc3ccc(OC)cc3C(=O)N2C"}, {"compound_id": 3451645, "pref_name": "(S)-2-((2S,3S,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-3-(P-TOLYL)THIAZOLIDIN-4-ONE", "inchikey": "IBJRXWSVTFYQBQ-IKSZGEOFSA-N", "inchi": "InChI=1S/C15H19NO5S/c1-8-2-4-9(5-3-8)16-11(18)7-22-15(16)14-13(20)12(19)10(6-17)21-14/h2-5,10,12-15,17,19-20H,6-7H2,1H3/t10-,12-,13+,14+,15+/m1/s1", "smiles": "Cc1ccc(cc1)N2[C@@H](SCC2=O)[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O"}, {"compound_id": 3240464, "pref_name": "8-CHLORONAPHTHALENE-1-THIOL", "inchikey": "YICMQGKNGMHCIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClS/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6,12H", "smiles": "Sc1cccc2c1c(Cl)ccc2"}, {"compound_id": 3447306, "pref_name": "(E)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-NITROGUANIDINE", "inchikey": "GHBBFPGYBPOUCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN5O2/c8-6-2-1-5(3-10-6)4-11-7(9)12-13(14)15/h1-3H,4H2,(H3,9,11,12)", "smiles": "N\\C(=N/[N+](=O)[O-])\\NCc1ccc(Cl)nc1"}, {"compound_id": 3433082, "pref_name": "3-(ALLYLAMINO)-5-METHOXY-2-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "JEUXJWDCDODFRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3/c1-4-8-16-13-9(2)14(17)10-6-5-7-11(19-3)12(10)15(13)18/h4-7,16H,1,8H2,2-3H3", "smiles": "COc1cccc2C(=O)C(=C(NCC=C)C(=O)c12)C"}, {"compound_id": 3217508, "pref_name": "BUTYL BIS(CHLOROMETHYL)CARBAMATE", "inchikey": "SGGDXVVDVKMMSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13Cl2NO2/c1-2-3-4-12-7(11)10(5-8)6-9/h2-6H2,1H3", "smiles": "CCCCOC(=O)N(CCl)CCl"}, {"compound_id": 3210255, "pref_name": "ETHYL-2-MERCAPTO-2-METHYL PROPANOATE", "inchikey": "BJYGHGCEEJDHDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2S/c1-4-8-5(7)6(2,3)9/h9H,4H2,1-3H3", "smiles": "CCOC(=O)C(C)(C)S"}, {"compound_id": 3431563, "pref_name": "ASIMICIN", "inchikey": "YVZIPERWMPDEIZ-PZHNDOPMSA-N", "inchi": "InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29?,30?,31?,32?,33?,34?/m1/s1", "smiles": "CCCCCCCCCCC(O)C1CCC(O1)C2CCC(O2)C(O)CCCCCCCC[C@H](O)CC3=C[C@@H](C)OC3=O"}, {"compound_id": 3240261, "pref_name": "DI((2H3)METHYL) SULPHATE", "inchikey": "VAYGXNSJCAHWJZ-WFGJKAKNSA-N", "inchi": "InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3/i1D3,2D3", "smiles": "[2H]C([2H])([2H])OS(=O)(=O)OC([2H])([2H])[2H]"}, {"compound_id": 3456102, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(3-PHENOXYPHENYL)ACETAMIDE", "inchikey": "OSCABUBTFSZBRU-OBGWFSINSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)12-7-6-10-14(11-12)21-13-8-4-3-5-9-13/h3-11H,1-2H3,(H,17,19)/b18-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1cccc(Oc2ccccc2)c1"}, {"compound_id": 3458640, "pref_name": "(2E)-3-(1H-INDOL-3-YL)-1-(THIOPHEN-3-YL)PROP-2-EN-1-ONE", "inchikey": "UINULTSEDXBSET-AATRIKPKSA-N", "inchi": "InChI=1S/C15H11NOS/c17-15(12-7-8-18-10-12)6-5-11-9-16-14-4-2-1-3-13(11)14/h1-10,16H/b6-5+", "smiles": "O=C(\\C=C\\c1c[nH]c2ccccc12)c3ccsc3"}, {"compound_id": 3199934, "pref_name": "ISOBUTYL METHACRYLATE", "inchikey": "RUMACXVDVNRZJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-6(2)5-10-8(9)7(3)4/h6H,3,5H2,1-2,4H3", "smiles": "CC(C)COC(=O)C(C)=C"}, {"compound_id": 3224475, "pref_name": "ACRINATHRIN", "inchikey": "YLFSVIMMRPNPFK-WEQBUNFVSA-N", "inchi": "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1", "smiles": "CC1(C)[C@@H](C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1"}, {"compound_id": 3199090, "pref_name": "2-BUTEN-1-OL, 3-PHENYL-, 1-ACETATE", "inchikey": "NVIVTRAAPVVZKY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O2/c1-10(8-9-14-11(2)13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3", "smiles": "CC(=O)OCC=C(C)c1ccccc1"}, {"compound_id": 3457860, "pref_name": "(S,E)-N-(3-(2-AMINO-3-HYDROXYPROPANAMIDO)-4-HYDROXYPHENYL)-3-(FURAN-2-YL)ACRYLAMIDE HYDROCHLORIDE", "inchikey": "OWZLPWLCNOTFCK-SSBPPXDPSA-N", "inchi": "InChI=1S/C16H17N3O5.ClH/c17-12(9-20)16(23)19-13-8-10(3-5-14(13)21)18-15(22)6-4-11-2-1-7-24-11;/h1-8,12,20-21H,9,17H2,(H,18,22)(H,19,23);1H/b6-4+;/t12-;/m0./s1", "smiles": "Cl.N[C@@H](CO)C(=O)Nc1cc(NC(=O)\\C=C\\c2occc2)ccc1O"}, {"compound_id": 3256952, "pref_name": "4-(2,6,6-TRIMETHYLCYCLOHEXYL)BUTAN-2-ONE", "inchikey": "PQCDGQHNORPNBR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h10,12H,5-9H2,1-4H3", "smiles": "O=C(C)CCC1C(C)CCCC1(C)C"}, {"compound_id": 3235701, "pref_name": "4-ACETYLAMINOPHENYLACETIC ACID", "inchikey": "MROJXXOCABQVEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)", "smiles": "CC(=O)Nc1ccc(CC(=O)O)cc1"}, {"compound_id": 3449893, "pref_name": "RAC-(E)-2-(2-((1-(2,4-DICHLOROPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "PRAAQCXARDMQPA-FSJBWODESA-N", "inchi": "InChI=1S/C19H20Cl2N2O3/c1-12(15-9-8-14(20)10-17(15)21)23-26-11-13-6-4-5-7-16(13)18(25-3)19(24)22-2/h4-10,18H,11H2,1-3H3,(H,22,24)/b23-12+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3434677, "pref_name": "4-(2-NITROIMINOIMIDAZOLIDINYL)BUTANONE OXIME", "inchikey": "AVRYDXXIBZZYAG-UXBLZVDNSA-N", "inchi": "InChI=1S/C7H13N5O3/c1-6(10-13)2-4-11-5-3-8-7(11)9-12(14)15/h13H,2-5H2,1H3,(H,8,9)/b10-6+", "smiles": "C\\C(=N/O)\\CCN1CCN/C/1=N\\[N+](=O)[O-]"}, {"compound_id": 3452602, "pref_name": 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"InChI=1S/C22H17ClN4O4S/c23-17-10-15-19(14-2-1-7-24-18(14)17)27(8-9-28)11-16(20(15)30)21(31)26-22(32)25-12-3-5-13(29)6-4-12/h1-7,10-11,28-29H,8-9H2,(H2,25,26,31,32)", "smiles": "OCCN1C=C(C(=O)NC(=S)Nc2ccc(O)cc2)C(=O)c3cc(Cl)c4ncccc4c13"}, {"compound_id": 3219631, "pref_name": "PIRENPERONE", "inchikey": "HXCNRYXBZNHDNE-UHFFFAOYSA-N", "inchi": "InChI=1/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3", "smiles": "O=C1C(=C(N=C2C=CC=CN12)C)CCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3"}, {"compound_id": 3455441, "pref_name": "N-BUTYL-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "YSYKTWOAYUMPDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17F3N2O3/c1-4-5-6-17(3)9(18)7-19-11-8(2)10(16-20-11)12(13,14)15/h4-7H2,1-3H3", "smiles": "CCCCN(C)C(=O)COc1onc(c1C)C(F)(F)F"}, {"compound_id": 3440098, "pref_name": "5-BENZOYL-6-METHYL-4-(3-NITROPHENYL)-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "JDVZEATUSCXVGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O4/c1-11-15(17(22)12-6-3-2-4-7-12)16(20-18(23)19-11)13-8-5-9-14(10-13)21(24)25/h2-10,16H,1H3,(H2,19,20,23)", "smiles": "CC1=C(C(NC(=O)N1)c2cccc(c2)[N+](=O)[O-])C(=O)c3ccccc3"}, {"compound_id": 3431345, "pref_name": "SEROTONIN HYDROCHLORIDE", "inchikey": "MDIGAZPGKJFIAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O.ClH/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;/h1-2,5-6,12-13H,3-4,11H2;1H", "smiles": "Cl.NCCc1c[nH]c2ccc(O)cc12"}, {"compound_id": 3250870, "pref_name": "ETHYL ABIETATE", "inchikey": "AGUBCDYYAKENKG-YVNJGZBMSA-N", "inchi": "InChI=1S/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19+,21+,22+/m0/s1", "smiles": "CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C"}, {"compound_id": 3434596, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-HEPTYLIDENE-N'-NITROHYDRAZINECARBOXIMIDAMIDE", "inchikey": "AUFDXULEHHVPQA-GIJQJNRQSA-N", "inchi": "InChI=1S/C14H21ClN6O2/c1-2-3-4-5-6-9-18-20(14(16)19-21(22)23)11-12-7-8-13(15)17-10-12/h7-10H,2-6,11H2,1H3,(H2,16,19)/b18-9+", "smiles": "CCCCCC\\C=N\\N(Cc1ccc(Cl)nc1)\\C(=N\\[N+](=O)[O-])\\N"}, {"compound_id": 2319798, "pref_name": "OXYCODEGOL", "inchikey": "RQHILGKAOIGUHU-BUCMUWKRSA-N", "inchi": "InChI=1S/C31H49NO10/c1-32-9-8-30-27-23-4-5-24(35-3)28(27)42-29(30)25(6-7-31(30,33)26(32)22-23)41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-34-2/h4-5,25-26,29,33H,6-22H2,1-3H3/t25-,26+,29-,30-,31?/m0/s1", "smiles": "COCCOCCOCCOCCOCCOCCO[C@H]1CCC2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5"}, {"compound_id": 2124776, "pref_name": "NIRAPARIB TOSYLATE", "inchikey": "ACNPUCQQZDAPJH-FMOMHUKBSA-N", "inchi": "InChI=1S/C19H20N4O.C7H8O3S.H2O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;1-6-2-4-7(5-3-6)11(8,9)10;/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);2-5H,1H3,(H,8,9,10);1H2/t14-;;/m1../s1", "smiles": "Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12.O"}, {"compound_id": 3446827, "pref_name": "UNDECANOIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER", "inchikey": "UQEMPIVKEDHFQG-YRNZWDRTSA-N", "inchi": "InChI=1S/C37H40N2O7/c1-3-4-5-6-7-8-9-10-15-32(40)46-36-24-19-30-29(44-21-45-30)18-23(24)33(34-25(36)20-43-37(34)41)22-16-28-35(31(17-22)42-2)39-27-14-12-11-13-26(27)38-28/h11-14,16-19,25,33-34,36H,3-10,15,20-21H2,1-2H3/t25-,33+,34-,36+/m0/s1", "smiles": "CCCCCCCCCCC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c4nc5ccccc5nc4c3)c6cc7OCOc7cc16"}, {"compound_id": 3436563, "pref_name": "ETHYL N-[3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL]GLYCINATE", "inchikey": "AZCLAKXSZOVODA-VMPITWQZSA-N", "inchi": "InChI=1S/C13H15NO4/c1-2-18-13(17)9-14-12(16)8-5-10-3-6-11(15)7-4-10/h3-8,15H,2,9H2,1H3,(H,14,16)/b8-5+", "smiles": "CCOC(=O)CNC(=O)\\C=C\\c1ccc(O)cc1"}, {"compound_id": 3238473, "pref_name": "BENZO[A]NAPHTHACENE", "inchikey": "JTRPLRMCBJSBJV-UHFFFAOYSA-N", "inchi": "InChI=1/C22H14/c1-2-7-17-12-20-14-22-18(13-19(20)11-16(17)6-1)10-9-15-5-3-4-8-21(15)22/h1-14H", "smiles": "C=1C=CC2=CC3=CC4=C(C=CC=5C=CC=CC54)C=C3C=C2C1"}, {"compound_id": 3228891, "pref_name": "5-METHYL-1-(3-METHYLCYCLOHEX-3-ENYL)HEXANE-1,3-DIONE", "inchikey": "QASVIWADBJDQAA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-10(2)7-13(15)9-14(16)12-6-4-5-11(3)8-12/h5,10,12H,4,6-9H2,1-3H3", "smiles": "O=C(CC(=O)C1CC(=CCC1)C)CC(C)C"}, {"compound_id": 3249596, "pref_name": "1-(DECYLOXY)DECANOL", "inchikey": "AHTIKRKNSPTMBE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H42O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h20-21H,3-19H2,1-2H3", "smiles": "OC(OCCCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3194430, "pref_name": "1-BENZYL-5-ETHYL-2-METHYLPYRIDINIUM CHLORIDE", "inchikey": "GUEPTLJJMZGRNU-UHFFFAOYSA-M", "inchi": "InChI=1/C15H18N.ClH/c1-3-14-10-9-13(2)16(11-14)12-15-7-5-4-6-8-15;/h4-11H,3,12H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+]2=CC(=CC=C2C)CC"}, {"compound_id": 3445713, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID[1-(3-NITRO-PHENYL)-ETHYLIDENE]-HYDRAZIDE", "inchikey": "RRTZRQQZQWPMEC-KGENOOAVSA-N", "inchi": "InChI=1S/C20H17N3O4/c1-14(16-8-4-9-17(12-16)23(25)26)21-22-20(24)13-27-19-11-5-7-15-6-2-3-10-18(15)19/h2-12H,13H2,1H3,(H,22,24)/b21-14+", "smiles": "C\\C(=N/NC(=O)COc1cccc2ccccc12)\\c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3196183, "pref_name": "4-NITRO-N-(4-NITROPHENYL)ANILINE", "inchikey": "MTWHRQTUBOTQTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O4/c16-14(17)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)15(18)19/h1-8,13H", "smiles": "[O-][N+](=O)c1ccc(Nc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3224869, "pref_name": "4-FLUORO-DL-PHENYLALANINE", "inchikey": "XWHHYOYVRVGJJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)", "smiles": "C1=CC(=CC=C1CC(C(=O)O)N)F"}, {"compound_id": 3204010, "pref_name": "TAXCHININ A", "inchikey": "VETCXRGMQJYOHM-JGYXPHOZSA-N", "smiles": "CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4"}, {"compound_id": 3226897, "pref_name": "MITONAFIDE", "inchikey": "XXVLKDRPHSFIIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O4/c1-17(2)6-7-18-15(20)12-5-3-4-10-8-11(19(22)23)9-13(14(10)12)16(18)21/h3-5,8-9H,6-7H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc(cc(C1=O)c23)[N+]([O-])=O"}, {"compound_id": 3198889, "pref_name": "2,4-DIFLUORO-ALPHA-(1H-1,2,4-TRIAZOLYL)ACETOPHENONE", "inchikey": "XCHRPVARHBCFMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2", "smiles": "Fc1ccc(C(=O)Cn2cncn2)c(F)c1"}, {"compound_id": 3199784, "pref_name": "METHANONE, (4-AMINO-2,5-DIMETHOXYPHENYL)PHENYL-", "inchikey": "XVRYJVBZYWBOFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3/c1-18-13-9-12(16)14(19-2)8-11(13)15(17)10-6-4-3-5-7-10/h3-9H,16H2,1-2H3", "smiles": "COc1cc(C(=O)c2ccccc2)c(OC)cc1N"}, {"compound_id": 3451606, "pref_name": "N-(4-(2-6-DICHLOROQUINOLIN-3-YL)-6-(2-NITROPHENYL)PYRIMIDIN-2-YL)-2-MORPHOLINOACETAMIDE", "inchikey": "AZVZUAPYEJEDRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl2N6O4/c26-16-5-6-19-15(11-16)12-18(24(27)28-19)21-13-20(17-3-1-2-4-22(17)33(35)36)29-25(30-21)31-23(34)14-32-7-9-37-10-8-32/h1-6,11-13H,7-10,14H2,(H,29,30,31,34)", "smiles": "[O-][N+](=O)c1ccccc1c2cc(nc(NC(=O)CN3CCOCC3)n2)c4cc5cc(Cl)ccc5nc4Cl"}, {"compound_id": 3457670, "pref_name": "2-(BENZOTHIAZOL-2-YL)-1-(3-ETHYL-2,6-DIPHENYLPIPERIDIN-4-YLIDENE)HYDRAZINE", "inchikey": "NSTKUASNQYAXSP-BYNJWEBRSA-N", "inchi": "InChI=1S/C26H26N4S/c1-2-20-23(29-30-26-28-21-15-9-10-16-24(21)31-26)17-22(18-11-5-3-6-12-18)27-25(20)19-13-7-4-8-14-19/h3-16,20,22,25,27H,2,17H2,1H3,(H,28,30)/b29-23+", "smiles": "CCC1C(NC(C/C/1=N\\Nc2nc3ccccc3s2)c4ccccc4)c5ccccc5"}, {"compound_id": 3434052, "pref_name": "BUTYL 6-(4-CHLOROBUTANAMIDO)-7-NITROPHENAZINE-1-CARBOXYLATE", "inchikey": "WLNLQHJOZDWZQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4O5/c1-2-3-12-31-21(28)13-6-4-7-14-18(13)23-15-9-10-16(26(29)30)20(19(15)24-14)25-17(27)8-5-11-22/h4,6-7,9-10H,2-3,5,8,11-12H2,1H3,(H,25,27)", "smiles": "CCCCOC(=O)c1cccc2nc3c(NC(=O)CCCCl)c(ccc3nc12)[N+](=O)[O-]"}, {"compound_id": 3234776, "pref_name": "N-ETHYLBENZANILIDE", "inchikey": "VSURRQZMKWVYIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO/c1-2-16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12H,2H2,1H3", "smiles": "CCN(C(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3250071, "pref_name": "2-HYDROXY-3-OXO-2,3-DIPHENYLPROPYL DODECANE-1-SULPHONATE", "inchikey": "ZEZODPVLSJPPGN-UHFFFAOYSA-N", "inchi": "InChI=1/C27H38O5S/c1-2-3-4-5-6-7-8-9-10-17-22-33(30,31)32-23-27(29,25-20-15-12-16-21-25)26(28)24-18-13-11-14-19-24/h11-16,18-21,29H,2-10,17,22-23H2,1H3", "smiles": "O=C(C=1C=CC=CC1)C(O)(C=2C=CC=CC2)COS(=O)(=O)CCCCCCCCCCCC"}, {"compound_id": 3241611, "pref_name": "MAGNESIUM ACETYL TAURATE", "inchikey": "BPQOECCUYZOWGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO4S/c1-4(6)9-10(7,8)3-2-5/h2-3,5H2,1H3", "smiles": "[Mg+2].NCCS(=O)(=O)OC(=O)C"}, {"compound_id": 3214253, "pref_name": "1-METHYL-4-(1-METHYLENEALLYL)CYCLOHEXENE", "inchikey": "JYGOLEQLBBTOMP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16/c1-4-10(3)11-7-5-9(2)6-8-11/h4-5,11H,1,3,6-8H2,2H3", "smiles": "C=CC(=C)C1CC=C(C)CC1"}, {"compound_id": 3428644, "pref_name": "ACETIC ACID (1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BS)-3A-ACETOXYMETHYL-1-(1-ACETOXYMETHYL-VINYL)-5A,5B,8,8,11A-PENTAMETHYL-ICOSAHYDRO-CYCLOPENTA[A]CHRYSEN-9-YL ESTER ", "inchikey": "HZUAYOZIKZYCDR-XEKQMHMZSA-N", "inchi": "InChI=1S/C36H56O6/c1-22(20-40-23(2)37)26-12-17-36(21-41-24(3)38)19-18-34(8)27(31(26)36)10-11-29-33(7)15-14-30(42-25(4)39)32(5,6)28(33)13-16-35(29,34)9/h26-31H,1,10-21H2,2-9H3/t26-,27+,28-,29+,30-,31+,33-,34+,35+,36+/m0/s1", "smiles": "CC(=O)OCC(=C)[C@@H]1CC[C@]2(COC(=O)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 3427535, "pref_name": "3-(1H-INDOL-3-YL)PROPYLPHOSPHONIC ACID", "inchikey": "YFJFHOVCBUULMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14NO3P/c13-16(14,15)7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)", "smiles": "OP(=O)(O)CCCc1c[nH]c2ccccc12"}, {"compound_id": 3249004, "pref_name": "ISOCYCLOHEXIMIDE", "inchikey": "YPHMISFOHDHNIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)", "smiles": "CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2"}, {"compound_id": 3194981, "pref_name": "ANILINE, 4,4'-METHYLENEBIS(3-NITRO-", "inchikey": "KENYTAOVAUETRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5,14-15H2", "smiles": "Nc1ccc(Cc2ccc(N)cc2[N+](=O)[O-])c(c1)[N+](=O)[O-]"}, {"compound_id": 3236273, "pref_name": "BENZYLDIETHYL[1-METHYL-2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "KGERKPITQIXMGT-UHFFFAOYSA-M", "inchi": "InChI=1/C18H28NO2.ClH/c1-6-19(7-2,13-17-11-9-8-10-12-17)16(5)14-21-18(20)15(3)4;/h8-12,16H,3,6-7,13-14H2,1-2,4-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC(C)[N+](CC=1C=CC=CC1)(CC)CC)C(=C)C"}, {"compound_id": 3219667, "pref_name": "HEPTADECYL 5-OXO-L-PROLINATE", "inchikey": "MUQMLVOIALCMNZ-FQEVSTJZSA-N", "inchi": "InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-22(25)20-17-18-21(24)23-20/h20H,2-19H2,1H3,(H,23,24)/t20-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1"}, {"compound_id": 3236194, "pref_name": "1-(1,5,5-TRIMETHYL-3-CYCLOHEXEN-1-YL)ETHAN-1-ONE", "inchikey": "AVAQOIYNLURSRK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-9(12)11(4)7-5-6-10(2,3)8-11/h5-6H,7-8H2,1-4H3", "smiles": "O=C(C)C1(C)CC=CC(C)(C)C1"}, {"compound_id": 3231164, "pref_name": "BENZENE, 1-BROMO-2-METHOXY-", "inchikey": "HTDQSWDEWGSAMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3", "smiles": "COc1ccccc1Br"}, {"compound_id": 3250757, "pref_name": "ETHYL 6-(ACETYLOXY)HEXANOATE", "inchikey": "ODGMPRNNVXITJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-3-13-10(12)7-5-4-6-8-14-9(2)11/h3-8H2,1-2H3", "smiles": "CCOC(=O)CCCCCOC(C)=O"}, {"compound_id": 3216713, "pref_name": "2,4-DIMETHOXYBENZALDEHYDE", "inchikey": "LWRSYTXEQUUTKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3", "smiles": "COc1cc(OC)c(C=O)cc1"}, {"compound_id": 3242622, "pref_name": "METHYL A-OXOFURAN-2-ACETATE", "inchikey": "ZHRNRBLRLWDFDH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6O4/c1-10-7(9)6(8)5-3-2-4-11-5/h2-4H,1H3", "smiles": "O=C(OC)C(=O)C=1OC=CC1"}, {"compound_id": 2123777, "pref_name": "DUTASTERIDE", "inchikey": "JWJOTENAMICLJG-QWBYCMEYSA-N", "inchi": "InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1", "smiles": "C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12"}, {"compound_id": 3217884, "pref_name": "2-ANTHRACENECARBOXAMIDE, 4-AMINO-9,10-DIHYDRO-N-(3-METHOXYPROPYL)-1-NITRO-9,10-DIOXO-", "inchikey": "LXOWAMNDRCJQED-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N3O6/c1-28-8-4-7-21-19(25)12-9-13(20)14-15(16(12)22(26)27)18(24)11-6-3-2-5-10(11)17(14)23/h2-3,5-6,9H,4,7-8,20H2,1H3,(H,21,25)", "smiles": "COCCCNC(=O)c1c(c2c(c(N)c1)C(=O)c1c(cccc1)C2=O)[N+](=O)[O-]"}, {"compound_id": 3220006, "pref_name": "BENZENE, 1-(BROMOMETHYL)-4-METHYL-", "inchikey": "WZRKSPFYXUXINF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Br/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3", "smiles": "Cc1ccc(CBr)cc1"}, {"compound_id": 2123347, "pref_name": "CEFAZOLIN SODIUM", "inchikey": "FLKYBGKDCCEQQM-WYUVZMMLSA-M", "inchi": "InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1./s1", "smiles": "Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+]"}, {"compound_id": 3255256, "pref_name": "1-NAPHTHALENESULFONYL FLUORIDE, 5-(DIMETHYLAMINO)-", "inchikey": "JMHHECQPPFEVMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12FNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3", "smiles": "CN(C)c1cccc2c(cccc12)S(=O)(=O)F"}, {"compound_id": 3447272, "pref_name": "4-(ETHYLTHIO)-N-ISOPROPYL-5-METHYL-3-OXO-N-P-TOLYLISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "VZBSEVOMVKZPLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O3S/c1-6-23-15-13(5)22-19(16(15)20)17(21)18(11(2)3)14-9-7-12(4)8-10-14/h7-11H,6H2,1-5H3", "smiles": "CCSC1=C(C)ON(C(=O)N(C(C)C)c2ccc(C)cc2)C1=O"}, {"compound_id": 3450137, "pref_name": "1-(5-METHOXYPENTYLOXY)-4-NEOPENTYLBENZENE", "inchikey": "QKZSBNXJAFWXQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-17(2,3)14-15-8-10-16(11-9-15)19-13-7-5-6-12-18-4/h8-11H,5-7,12-14H2,1-4H3", "smiles": "COCCCCCOc1ccc(CC(C)(C)C)cc1"}, {"compound_id": 3459860, "pref_name": "ETHYL 2-((4AR,4BS,6AR,7R,9AS,9BS,11AR)-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-7-YL)ACETATE ", "inchikey": "BKHTUFWIZQYTIT-UPVBINBQSA-N", "inchi": "InChI=1S/C23H37NO3/c1-5-27-21(26)14-15-6-8-17-16-7-9-19-23(3,13-11-20(25)24(19)4)18(16)10-12-22(15,17)2/h15-19H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,22-,23-/m1/s1", "smiles": "CCOC(=O)C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3223918, "pref_name": "CYPRODENATE [INN:DCF]", "inchikey": "MPOYJPINNSIHAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25NO2/c1-14(2)10-11-16-13(15)9-8-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3", "smiles": "CN(C)CCOC(=O)CCC1CCCCC1"}, {"compound_id": 3198464, "pref_name": "2-NITRO-N-(4-NITROPHENYL)ANILINE", "inchikey": "TXJIDOLTOGSNPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O4/c16-14(17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15(18)19/h1-8,13H", "smiles": "[O-][N+](=O)c1ccc(Nc2c(cccc2)[N+](=O)[O-])cc1"}, {"compound_id": 3240930, "pref_name": "HMUD", "inchikey": "GWSGLOGPJIZRSQ-UHFFFAOYSA-N", "smiles": "CN(C)C(=O)C1=CC=CN=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)O)OC"}, {"compound_id": 3206680, "pref_name": "HYPERFORIN", "inchikey": "IWBJJCOKGLUQIZ-HQKKAZOISA-N", "inchi": "InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1", "smiles": "CC(C)C(=O)[C@]12C(=C(C(=O)[C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C)O"}, {"compound_id": 3246235, "pref_name": "ETHION DIOXON", "inchikey": "SSEJHKWNPGJOSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22O6P2S2/c1-5-12-16(10,13-6-2)18-9-19-17(11,14-7-3)15-8-4/h5-9H2,1-4H3", "smiles": "CCO[P](=O)(OCC)SCS[P](=O)(OCC)OCC"}, {"compound_id": 3213291, "pref_name": "TYRAMINE O-SULFATE", "inchikey": "DYDUXGMDSXJQFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)", "smiles": "NCCc1ccc(O[S](O)(=O)=O)cc1"}, {"compound_id": 3450642, "pref_name": "URS-12-ENE-28-CARBOXY-3BETA-TETRADECANOATE", "inchikey": "WOENWJMICOECML-VFRRWKTOSA-N", "inchi": "InChI=1S/C44H74O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-37(45)48-36-25-26-41(6)34(40(36,4)5)24-27-43(8)35(41)22-21-33-38-32(3)31(2)23-28-44(38,39(46)47)30-29-42(33,43)7/h21,31-32,34-36,38H,9-20,22-30H2,1-8H3,(H,46,47)/t31-,32+,34+,35-,36+,38+,41+,42-,43-,44+/m1/s1", "smiles": "CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(=O)O)C1(C)C"}, {"compound_id": 3213177, "pref_name": "1,1'-BIPHENYL, 2-IODO-", "inchikey": "QFUYDAGNUJWBSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9I/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H", "smiles": "Ic1ccccc1c1ccccc1"}, {"compound_id": 3445115, "pref_name": "(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)METHYL 4-CHLORO-3-NITROBENZOATE", "inchikey": "OXAKQWHOQVVUCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClN2O6/c17-12-6-5-9(7-13(12)19(23)24)16(22)25-8-18-14(20)10-3-1-2-4-11(10)15(18)21/h1-7H,8H2", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)C(=O)OCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3439503, "pref_name": "FEROLACTONE", "inchikey": "BSOQPQBWWASEBU-WUXMJOGZSA-N", "inchi": "InChI=1S/C22H20O7/c1-12(10-14-11-13(2)22(24)28-14)6-8-27-21-19-16(7-9-26-19)18(25-3)15-4-5-17(23)29-20(15)21/h4-7,9,11,14H,8,10H2,1-3H3/b12-6+", "smiles": "COc1c2C=CC(=O)Oc2c(OC\\C=C(/C)\\CC3OC(=O)C(=C3)C)c4occc14"}, {"compound_id": 3443190, "pref_name": "RAC-METHYL 5-(2-(4,4-DIPHENYLPIPERIDIN-1-YL)ETHYLCARBAMOYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "ABXPWBXTSHZRFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H38N4O5/c1-24-30(32(31(25(2)37-24)34(41)44-3)26-14-16-29(17-15-26)39(42)43)33(40)36-20-23-38-21-18-35(19-22-38,27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-17,32,37H,18-23H2,1-3H3,(H,36,40)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C"}, {"compound_id": 3453963, "pref_name": "N'-TERT-BUTYL-N'-(2-CHLORO-3,5-DIMETHYLBENZOYL)-5-METHYLCHROMAN-6-CARBOHYDRAZIDE", "inchikey": "SPIZWORIBFYOLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29ClN2O3/c1-14-12-15(2)21(25)19(13-14)23(29)27(24(4,5)6)26-22(28)18-9-10-20-17(16(18)3)8-7-11-30-20/h9-10,12-13H,7-8,11H2,1-6H3,(H,26,28)", "smiles": "Cc1cc(C)c(Cl)c(c1)C(=O)N(NC(=O)c2ccc3OCCCc3c2C)C(C)(C)C"}, {"compound_id": 3451828, "pref_name": "3-(2-CHLORO-PHENYL)-2-(2-CHLORO-QUINOLINE-3-YL)-THIAZOLIDIN-4-ONE", "inchikey": "BVVRNBMHGABHFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2N2OS/c19-13-6-2-4-8-15(13)22-16(23)10-24-18(22)12-9-11-5-1-3-7-14(11)21-17(12)20/h1-9,18H,10H2", "smiles": "Clc1ccccc1N2C(SCC2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3430347, "pref_name": "[2-(4-METHANESULFONYLPHENYL)PYRIMIDIN-4-YL]THIOPHEN-2-YLMETHYLAMINE ", "inchikey": "GMZASHSKZUFXGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O2S2/c1-23(20,21)14-6-4-12(5-7-14)16-17-9-8-15(19-16)18-11-13-3-2-10-22-13/h2-10H,11H2,1H3,(H,17,18,19)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nccc(NCc3cccs3)n2"}, {"compound_id": 3227916, "pref_name": "3,6,9,12,15,18,21-HEPTAOXAPENTATRIACONTAN-1-OL", "inchikey": "JEKWNQSRRXIGSA-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3225666, "pref_name": "BISMUTH TRIS(2-ETHYLHEXANOATE)", "inchikey": "NUMHJBONQMZPBW-UHFFFAOYSA-K", "inchi": "InChI=1/3C8H16O2.Bi/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3", "smiles": "[Bi+3].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O"}, {"compound_id": 3435489, "pref_name": "METHYL 2-(6-BROMO-5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)BENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "SXFCGFPFDFNHFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16BrN3O4S2/c1-16(2,3)13-19-20(15(22)24-13)10-6-9-11(5-8(10)17)26-14(18-9)25-7-12(21)23-4/h5-6H,7H2,1-4H3", "smiles": "COC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Br)cc2s1"}, {"compound_id": 3450189, "pref_name": "(S)-1-(1-PHENYLETHYL)-3-M-TOLYLUREA ", "inchikey": "AUYJIGYLBGXGDY-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H18N2O/c1-12-7-6-10-15(11-12)18-16(19)17-13(2)14-8-4-3-5-9-14/h3-11,13H,1-2H3,(H2,17,18,19)/t13-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cccc(C)c1)c2ccccc2"}, {"compound_id": 3250190, "pref_name": "POTASSIUM 4-[(3-OXOBUTANOYL)AMINO]BENZENESULFONATE", "inchikey": "FNLKZYBTJKUMQM-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H11NO5S/c1-7(12)6-10(13)11-8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,11,13)(H,14,15,16)", "smiles": "[K+].CC(=O)CC(=O)Nc1ccc(cc1)S(=O)(=O)[O-]"}, {"compound_id": 3253072, "pref_name": "25I-NBOH", "inchikey": "FEUZHYRXGQTBRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20INO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,9-10,19-20H,7-8,11H2,1-2H3", "smiles": "COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)I"}, {"compound_id": 3454572, "pref_name": "2,4-D-ETHYLHEXYL", "inchikey": "MHTYVHINCPMTEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22Cl2O3/c1-3-5-6-7-13(4-2)21-16(19)11-20-15-9-8-12(17)10-14(15)18/h8-10,13H,3-7,11H2,1-2H3", "smiles": "CCCCCC(CC)OC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3194811, "pref_name": "3-CHLORO-6,11-DIHYDRO-6-METHYLDIBENZO[C,F][1,2]THIAZEPIN-11-AMINE 5,5-DIOXIDE", "inchikey": "IGSJOGMOHGCKOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13ClN2O2S/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)20(17,18)19/h2-8,14H,16H2,1H3", "smiles": "O=S1(=O)C2=CC(Cl)=CC=C2C(N)C=3C=CC=CC3N1C"}, {"compound_id": 3455094, "pref_name": "3-METHOXY-4-((1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZALDEHYDE", "inchikey": "HVOOJAPKJPCWBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O3/c1-19-14-6-4-3-5-13(14)18-17(19)11-22-15-8-7-12(10-20)9-16(15)21-2/h3-10H,11H2,1-2H3", "smiles": "COc1cc(C=O)ccc1OCc2nc3ccccc3n2C"}, {"compound_id": 3453985, "pref_name": "N'-TERT-BUTYL-4-ETHYL-N'-HEPTANOYLBENZOHYDRAZIDE", "inchikey": "IXNDOCQGQVUSIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32N2O2/c1-6-8-9-10-11-18(23)22(20(3,4)5)21-19(24)17-14-12-16(7-2)13-15-17/h12-15H,6-11H2,1-5H3,(H,21,24)", "smiles": "CCCCCCC(=O)N(NC(=O)c1ccc(CC)cc1)C(C)(C)C"}, {"compound_id": 3242580, "pref_name": "METHYL 16-METHOXY-2,3-DIDEHYDRO-6,7-EPOXYASPIDOSPERMIDINE-3-CARBOXYLATE", "inchikey": "YKTXUUJZENEUGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3", "smiles": "CCC12CC(C(=O)OC)=C3NC4=C(C=CC(OC)=C4)C33CCN(CC4OC14)C23"}, {"compound_id": 2128339, "pref_name": "TALABOSTAT MESYLATE", "inchikey": "OXYYOEIGQRXGPI-WSZWBAFRSA-N", "inchi": "InChI=1S/C9H19BN2O3.CH4O3S/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15;1-5(2,3)4/h6-8,14-15H,3-5,11H2,1-2H3;1H3,(H,2,3,4)/t7-,8-;/m0./s1", "smiles": "CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O.CS(=O)(=O)O"}, {"compound_id": 3220295, "pref_name": "P-ISOPROPYLSTYRENE", "inchikey": "QQHQTCGEZWTSEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14/c1-4-10-5-7-11(8-6-10)9(2)3/h4-9H,1H2,2-3H3", "smiles": "CC(C)c1ccc(C=C)cc1"}, {"compound_id": 3219127, "pref_name": "PENTANOIC ACID, 2-FURANYLMETHYL ESTER", "inchikey": "HRYAVTBTUKVHBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3", "smiles": "CCCCC(=O)OCc1occc1"}, {"compound_id": 3262250, "pref_name": "1,3,7,8-TETRACHLORODIBENZOFURAN", "inchikey": "CSXDVUGDFSYXTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-9(16)12-6-3-7(14)8(15)4-10(6)17-11(12)2-5/h1-4H", "smiles": "ClC1=CC(Cl)=C2C(OC3=CC(Cl)=C(Cl)C=C23)=C1"}, {"compound_id": 3249528, "pref_name": "FLUZINAMIDE", "inchikey": "YULWJRNIKFFGNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13F3N2O2/c1-16-11(18)17-6-10(7-17)19-9-4-2-3-8(5-9)12(13,14)15/h2-5,10H,6-7H2,1H3,(H,16,18)", "smiles": "CNC(=O)N1CC(C1)Oc2cccc(c2)C(F)(F)F"}, {"compound_id": 3439484, "pref_name": "N'-((7-CYANO-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZIN-6-YLIMINO)METHYL)ISONICOTINOHYDRAZIDE", "inchikey": "LSTQJVQZNGJYTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N7O3/c20-12-15-16-2-1-7-26(16)19(28,25-8-10-29-11-9-25)17(15)22-13-23-24-18(27)14-3-5-21-6-4-14/h3-6,13,17,28H,1-2,7-11H2,(H,22,23)(H,24,27)", "smiles": "OC1(C(\\N=C\\NNC(=O)c2ccncc2)C(=C3CCCN13)C#N)N4CCOCC4"}, {"compound_id": 3437465, "pref_name": "2,4-BIS(P-BROMOPHENYL)-3-AZABICYCLO[3.3.1]NONAN-9,5'-SPIRO-1',2',4'-TRIAZOLIDINE-3'-THIONE", "inchikey": "PBMYFOMISDKCIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22Br2N4S/c22-14-8-4-12(5-9-14)18-16-2-1-3-17(21(16)25-20(28)26-27-21)19(24-18)13-6-10-15(23)11-7-13/h4-11,16-19,24,27H,1-3H2,(H2,25,26,28)", "smiles": "Brc1ccc(cc1)C2NC(C3CCCC2C34NNC(=S)N4)c5ccc(Br)cc5"}, {"compound_id": 3426593, "pref_name": "RAC-HEXAHYDROISOBENZOFURAN-1,3-DIONE ", "inchikey": "MUTGBJKUEZFXGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2", "smiles": "O=C1OC(=O)C2CCCCC12"}, {"compound_id": 3234857, "pref_name": "(Z)-N-(1-OXO-9-OCTADECENYL)GLYCINE", "inchikey": "HPFXACZRFJDURI-KTKRTIGZSA-N", "inchi": "InChI=1/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)", "smiles": "O=C(O)CNC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3444876, "pref_name": "5-(4-(4-OXO-4H-CHROMEN-2-YL)BENZYLIDENE)-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "WIRLUMQLKBGMFR-ZROIWOOFSA-N", "inchi": "InChI=1S/C19H12N2O3S/c22-15-10-17(24-16-4-2-1-3-13(15)16)12-7-5-11(6-8-12)9-14-18(23)21-19(25)20-14/h1-10H,(H2,20,21,23,25)/b14-9-", "smiles": "O=C1NC(=S)N/C/1=C\\c2ccc(cc2)C3=CC(=O)c4ccccc4O3"}, {"compound_id": 3250131, "pref_name": "ETHYLMETHYLMALONIC ACID", "inchikey": "OGAFKQWRXQJXJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-3-6(2,4(7)8)5(9)10/h3H2,1-2H3,(H,7,8)(H,9,10)", "smiles": "CCC(C)(C(=O)O)C(=O)O"}, {"compound_id": 3249525, "pref_name": "THIOPHENE-2-THIOL", "inchikey": "SWEDAZLCYJDAGW-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H", "smiles": "SC=1SC=CC1"}, {"compound_id": 3225529, "pref_name": "2,4,5-T NONYL ESTER", "inchikey": "UTOAPAMXUSPJLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23Cl3O3/c1-2-3-4-5-6-7-8-9-22-17(21)12-23-16-11-14(19)13(18)10-15(16)20/h10-11H,2-9,12H2,1H3", "smiles": "CCCCCCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3258808, "pref_name": "5-CHLOROTHIOPHENE-2-SULFONYL CHLORIDE", "inchikey": "SORSTNOXGOXWAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Cl2O2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H", "smiles": "Clc1ccc(s1)S(Cl)(=O)=O"}, {"compound_id": 3200427, "pref_name": "SODIUM 2,3-DIHYDRO-2-METHYL-6-(METHYLAMINO)-1,3-DIOXO-1H-BENZ[DE]ISOQUINOLINE-5-SULPHONATE", "inchikey": "CFCKKFCQAPDPGN-UHFFFAOYSA-M", "inchi": "InChI=1/C14H12N2O5S.Na/c1-15-12-7-4-3-5-8-11(7)9(6-10(12)22(19,20)21)14(18)16(2)13(8)17;/h3-6,15H,1-2H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].O=C1C2=CC=CC=3C(NC)=C(C=C(C(=O)N1C)C23)S(=O)(=O)[O-]"}, {"compound_id": 3457677, "pref_name": "7-(6,8-DIMETHYL-2H-BENZO[E][1,3]OXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "HICNMHSRAPXQCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21NO3/c1-16-10-17(2)25-19(11-16)14-26(15-28-25)20-8-9-21-22(27)13-23(29-24(21)12-20)18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3", "smiles": "Cc1cc(C)c2OCN(Cc2c1)c3ccc4C(=O)C=C(Oc4c3)c5ccccc5"}, {"compound_id": 3431343, "pref_name": "(S)-3-AMINO-1-(2-BROMOPHENYL)-4-(1H-IMIDAZOL-4-YL)BUTAN-2-ONE DIHYDROCHLORIDE", "inchikey": "WAOKHRBABZOMLM-LTCKWSDVSA-N", "inchi": "InChI=1S/C13H14BrN3O.2ClH/c14-11-4-2-1-3-9(11)5-13(18)12(15)6-10-7-16-8-17-10;;/h1-4,7-8,12H,5-6,15H2,(H,16,17);2*1H/t12-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc2ccccc2Br"}, {"compound_id": 3248841, "pref_name": "DIFETEROL", "inchikey": "OEHKWMHRFWWMQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29NO2/c1-20(24(27)21-12-6-3-7-13-21)26(2)18-19-28-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24-25,27H,18-19H2,1-2H3", "smiles": "CC(C(O)c1ccccc1)N(C)CCOC(c2ccccc2)c3ccccc3"}, {"compound_id": 3454711, "pref_name": "MECOPROP-P", "inchikey": "WNTGYJSOUMFZEP-ZETCQYMHSA-N", "inchi": "InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m0/s1", "smiles": "C[C@H](Oc1ccc(Cl)cc1C)C(=O)O"}, {"compound_id": 3241207, "pref_name": "M-PHENYLENE DI(ACETATE)", "inchikey": "STOUHHBZBQBYHH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O4/c1-7(11)13-9-4-3-5-10(6-9)14-8(2)12/h3-6H,1-2H3", "smiles": "O=C(OC1=CC=CC(OC(=O)C)=C1)C"}, {"compound_id": 3208992, "pref_name": "N-(1,4-DIHYDROXY-2-NAPHTHYL)BENZAMIDE", "inchikey": "DSMSXTOKFFSPRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO3/c19-15-10-14(16(20)13-9-5-4-8-12(13)15)18-17(21)11-6-2-1-3-7-11/h1-10,19-20H,(H,18,21)", "smiles": "Oc1cc(NC(=O)c2ccccc2)c(O)c2ccccc12"}, {"compound_id": 3436609, "pref_name": "N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(7-CHLORO-2,8-DIMETHYLQUINOLINE-4-YL)HYDRAZINE", "inchikey": "BLIDNVFVJHZLLP-CIWATKOJSA-N", "inchi": "InChI=1S/C33H38ClN3O5/c1-18-6-12-26-20(3)30(39-31-33(26)25(18)14-15-32(5,40-31)41-42-33)38-23-9-7-22(8-10-23)17-35-37-28-16-19(2)36-29-21(4)27(34)13-11-24(28)29/h7-11,13,16-18,20,25-26,30-31H,6,12,14-15H2,1-5H3,(H,36,37)/b35-17+/t18-,20-,25+,26+,30+,31-,32-,33-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(\\C=N\\Nc4cc(C)nc5c(C)c(Cl)ccc45)cc3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3457560, "pref_name": "N1,N4-DIBENZYL-N1,N4-BIS(4-FLUOROPHENYL)FUMARAMIDE", "inchikey": "AJUDYRZNTVYIGA-FMQUCBEESA-N", "inchi": "InChI=1S/C30H24F2N2O2/c31-25-11-15-27(16-12-25)33(21-23-7-3-1-4-8-23)29(35)19-20-30(36)34(22-24-9-5-2-6-10-24)28-17-13-26(32)14-18-28/h1-20H,21-22H2/b20-19+", "smiles": "Fc1ccc(cc1)N(Cc2ccccc2)C(=O)\\C=C\\C(=O)N(Cc3ccccc3)c4ccc(F)cc4"}, {"compound_id": 3213365, "pref_name": "L-ARGININE", "inchikey": "ODKSFYDXXFIFQN-BYPYZUCNSA-N", "smiles": "N[C@@H](CCCNC(N)=N)C(O)=O"}, {"compound_id": 3262309, "pref_name": "1,2-HEXANEDIOL", "inchikey": "FHKSXSQHXQEMOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3", "smiles": "CCCC[C@H](O)CO"}, {"compound_id": 3195355, "pref_name": "4,6-DICHLORO-N,N-DIHEXYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "FLRXLJWKNAUVQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26Cl2N4/c1-3-5-7-9-11-21(12-10-8-6-4-2)15-19-13(16)18-14(17)20-15/h3-12H2,1-2H3", "smiles": "CCCCCCN(CCCCCC)c1nc(Cl)nc(Cl)n1"}, {"compound_id": 3226179, "pref_name": "PROPANEDINITRILE", "inchikey": "CUONGYYJJVDODC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2N2/c4-2-1-3-5/h1H2", "smiles": "N#CCC#N"}, {"compound_id": 3252845, "pref_name": "CALAFATIMINE", "inchikey": "VQYWPFJBVAHLLO-GDLZYMKVSA-N", "inchi": "InChI=1S/C38H40N2O7/c1-40-16-14-24-20-33(43-4)36(45-6)38-34(24)29(40)18-25-9-12-30(41-2)37(35(25)44-5)46-26-10-7-22(8-11-26)17-28-27-21-32(47-38)31(42-3)19-23(27)13-15-39-28/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m1/s1", "smiles": "COC1=C2OC3=C4[C@@H](CC5=C(OC)C(OC6=CC=C(CC7=NCCC(=C1)C7=C2)C=C6)=C(OC)C=C5)N(C)CCC4=CC(OC)=C3OC"}, {"compound_id": 3456622, "pref_name": "1-(2-(4-TERT-BUTYLTHIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "SYMQKVNXGMLZBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2OS/c1-14-12-23(18(24)17(14)15-10-8-7-9-11-15)21(5,6)19-22-16(13-25-19)20(2,3)4/h7-11,13H,12H2,1-6H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc(cs2)C(C)(C)C)c3ccccc3"}, {"compound_id": 3251556, "pref_name": "SULFASOMIZOLE", "inchikey": "JVYKJZPZFIUYAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O2S2/c1-7-6-10(16-12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6,13H,11H2,1H3", "smiles": "Cc1cc(sn1)NS(=O)(=O)c2ccc(cc2)N"}, {"compound_id": 3437234, "pref_name": "N-(BENZYLCARBAMOTHIOYL)-4-(3-(BIPHENYL-4-YL)-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)BENZENESULFONAMIDE", "inchikey": "OIQUGXSZQACALI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N4O3S2/c35-29-20-19-28(25-13-11-24(12-14-25)23-9-5-2-6-10-23)32-34(29)26-15-17-27(18-16-26)39(36,37)33-30(38)31-21-22-7-3-1-4-8-22/h1-18H,19-21H2,(H2,31,33,38)", "smiles": "O=C1CCC(=NN1c2ccc(cc2)S(=O)(=O)NC(=S)NCc3ccccc3)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3430311, "pref_name": "6-CHLORO-N-(4-FLUOROBENZYL)-5-METHYL-2-(4-(METHYLSULFONYL)PHENYL)PYRIMIDIN-4-AMINE ", "inchikey": "UPACSHHPMXAHHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClFN3O2S/c1-12-17(20)23-19(14-5-9-16(10-6-14)27(2,25)26)24-18(12)22-11-13-3-7-15(21)8-4-13/h3-10H,11H2,1-2H3,(H,22,23,24)", "smiles": "Cc1c(Cl)nc(nc1NCc2ccc(F)cc2)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3215165, "pref_name": "TERT-DODECANETHIOL", "inchikey": "YAJYJWXEWKRTPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26S/c1-9(2)10(3,4)11(5,6)12(7,8)13/h9,13H,1-8H3", "smiles": "CC(C)C(C)(C)C(C)(C)C(C)(C)S"}, {"compound_id": 3244563, "pref_name": "2-[(P-METHOXYPHENYL)AZO]ACETOACETANILIDE", "inchikey": "LFOLAJSVQDPEFG-UHFFFAOYSA-N", "inchi": "InChI=1/C17H17N3O3/c1-12(21)16(17(22)18-13-6-4-3-5-7-13)20-19-14-8-10-15(23-2)11-9-14/h3-11,16H,1-2H3,(H,18,22)", "smiles": "O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(OC)C=C2)C(=O)C"}, {"compound_id": 2127173, "pref_name": "LESTAURTINIB", "inchikey": "UIARLYUEJFELEN-LROUJFHJSA-N", "inchi": "InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1", "smiles": "C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O"}, {"compound_id": 3429845, "pref_name": "(4-TERT-BUTYLPHENYL)(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "XMYJRTLQEAYIIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O/c1-21(2,3)17-9-7-16(8-10-17)20(25)24-13-11-23(12-14-24)19-6-4-5-18(22)15-19/h4-10,15H,11-14H2,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)N2CCN(CC2)c3cccc(Cl)c3"}, {"compound_id": 3448708, "pref_name": "1-(3-METHOXYBENZYL)-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOLE", "inchikey": "CFHDNJUOACZZDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O/c1-12-7-16-17(8-13(12)2)19(11-18-16)10-14-5-4-6-15(9-14)20-3/h4-9,11H,10H2,1-3H3", "smiles": "COc1cccc(Cn2cnc3cc(C)c(C)cc23)c1"}, {"compound_id": 3209276, "pref_name": "2,5-DIMETHYLHEXANE", "inchikey": "UWNADWZGEHDQAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)CCC(C)C"}, {"compound_id": 3440339, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(THIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "MDQDTLCGLDVFOV-HAVVHWLPSA-N", "inchi": "InChI=1S/C27H26N2O5S/c1-18(30)29-25(26-9-6-14-35-26)15-24(28-29)19-10-12-21(13-11-19)34-16-20-7-4-5-8-22(20)23(17-32-2)27(31)33-3/h4-14,17,25H,15-16H2,1-3H3/b23-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4cccs4)C(=O)C"}, {"compound_id": 3255481, "pref_name": "TETRAHYDRO-3,4-DIPIPERONYLFURAN-2-OL", "inchikey": "DIYWRNLYKJKHAM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2", "smiles": "OC1OCC(CC2=CC=C3OCOC3=C2)C1CC4=CC=C5OCOC5=C4"}, {"compound_id": 3260565, "pref_name": "1,2,3,4-TETRAHYDRO-2,2,4,7-TETRAMETHYLQUINOLINE", "inchikey": "NRWNXIXJZMSDAU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-9-5-6-11-10(2)8-13(3,4)14-12(11)7-9/h5-7,10,14H,8H2,1-4H3", "smiles": "C=1C=C2C(=CC1C)NC(C)(C)CC2C"}, {"compound_id": 3214918, "pref_name": "33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,44-PENTACOSAFLUORO-2,5,8,11,14,17,20,23,26-DECAOXATETRATETRACONTAN-31-OL (ENGLISH, SPANISH) (EINECS)", "inchikey": "FEEORIGTDOMEJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H45F25O11/c1-61-2-3-62-4-5-63-6-7-64-8-9-65-10-11-66-12-13-67-14-15-68-16-17-69-18-19-70-21-22(60)20-23(35,36)24(37,38)25(39,40)26(41,42)27(43,44)28(45,46)29(47,48)30(49,50)31(51,52)32(53,54)33(55,56)34(57,58)59/h22,60H,2-21H2,1H3", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3234373, "pref_name": "3-AMINO-5-MORPHOLINOMETHYL-2-OXAZOLIDINONE (AMOZ)", "inchikey": "TVHAMVOINIHMEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N3O3/c9-11-6-7(14-8(11)12)5-10-1-3-13-4-2-10/h7H,1-6,9H2", "smiles": "C1COCCN1CC2CN(C(=O)O2)N"}, {"compound_id": 3233631, "pref_name": "DESACETYL DILTIAZEM", "inchikey": "NZHUXMZTSSZXSB-MOPGFXCFSA-N", "inchi": "InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1", "smiles": "COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1O"}, {"compound_id": 3451314, "pref_name": "3-(3-CHLOROPHENYL)-N-CYCLOPENTYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "OMDNQFSLEACPDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3S/c16-12-5-3-4-11(10-12)14-8-9-19(18-14)15(20)17-13-6-1-2-7-13/h3-5,10,13H,1-2,6-9H2,(H,17,20)", "smiles": "Clc1cccc(c1)C2=NN(CC2)C(=S)NC3CCCC3"}, {"compound_id": 3435738, "pref_name": "R(-)-6-[4-(3,4-DIHYDROXYBENZAL)AMINO]PHENYL-5-METHYL-4,5-DIHYDRO-3(2H)-PYRIDAZINONE", "inchikey": "QTGPTALEBMSONI-VURRPDKYSA-N", "inchi": "InChI=1S/C18H17N3O3/c1-11-8-17(24)20-21-18(11)13-3-5-14(6-4-13)19-10-12-2-7-15(22)16(23)9-12/h2-7,9-11,22-23H,8H2,1H3,(H,20,24)/b19-10+/t11-/m1/s1", "smiles": "C[C@@H]1CC(=O)NN=C1c2ccc(cc2)\\N=C\\c3ccc(O)c(O)c3"}, {"compound_id": 3434426, "pref_name": "CARABRYL 2-METHOXYBENZOATE", "inchikey": "VHKPUROPLTVANG-BVGDZRRESA-N", "inchi": "InChI=1S/C23H28O5/c1-13(27-22(25)15-7-5-6-8-19(15)26-4)9-10-17-18-11-16-14(2)21(24)28-20(16)12-23(17,18)3/h5-8,13,16-18,20H,2,9-12H2,1,3-4H3/t13?,16-,17?,18+,20-,23-/m1/s1", "smiles": "COc1ccccc1C(=O)OC(C)CCC2[C@@H]3C[C@H]4[C@@H](C[C@]23C)OC(=O)C4=C"}, {"compound_id": 3431026, "pref_name": "GLUFOSINATE", "inchikey": "IAJOBQBIJHVGMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)", "smiles": "CP(=O)(O)CCC(N)C(=O)O"}, {"compound_id": 3235318, "pref_name": "3-PHENYL-5-(PHENYLMETHYL)-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "HIDCDSHFIITFOM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14N2OS/c19-15-14(11-12-7-3-1-4-8-12)17-16(20)18(15)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,20)", "smiles": "O=C1N(C=2C=CC=CC2)C(=S)NC1CC=3C=CC=CC3"}, {"compound_id": 3445598, "pref_name": "6,8-DIBROMO-3-(4,6-DIMETHYLBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "CSSFGKFWLWBJSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Br2N3OS/c1-12-8-13(2)19-18(9-12)30-23(27-19)28-21(14-6-4-3-5-7-14)26-20-16(22(28)29)10-15(24)11-17(20)25/h3-11H,1-2H3", "smiles": "Cc1cc(C)c2nc(sc2c1)N3C(=O)c4cc(Br)cc(Br)c4N=C3c5ccccc5"}, {"compound_id": 3239810, "pref_name": "BENZO[A]PYRENE-7,8-DIOL", "inchikey": "FWKXMJCJEOUXDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,21-22H", "smiles": "c1cc2ccc3cc4c(ccc(c4O)O)c4ccc(c1)c2c34"}, {"compound_id": 3249693, "pref_name": "TETRAPHENYLTHIOPHENE", "inchikey": "MQFBWJOMLIHUDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20S/c1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22)28(24-19-11-4-12-20-24)29-27(25)23-17-9-3-10-18-23/h1-20H", "smiles": "s1c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3209921, "pref_name": "3-NONANONE, 1-HYDROXY-, ACETATE", "inchikey": "SIDKXKCKKVBGMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h3-9H2,1-2H3", "smiles": "CCCCCCC(=O)CCOC(C)=O"}, {"compound_id": 3247589, "pref_name": "2,23-DIHYDROXY-3-(PENTOPYRANOSYLOXY)OLEAN-12-ENE-28,29-DIOIC ACID (PHYTOLACCOSIDE G)", "inchikey": "UERRXLUEVHKNBY-JDNGKTEJSA-N", "inchi": "InChI=1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)/t19-,20+,21-,22?,23-,24+,25-,26+,27+,30-,31+,32+,33-,34-,35+/m1/s1", "smiles": "C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)O"}, {"compound_id": 3209531, "pref_name": "4-[3-[4-[2-[BIS(4-FLUOROPHENYL)METHOXY]ETHYL]PIPERAZINO]PROPYL]PHENOL", "inchikey": "KEPMHFZSPIKKQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32F2N2O2/c29-25-9-5-23(6-10-25)28(24-7-11-26(30)12-8-24)34-21-20-32-18-16-31(17-19-32)15-1-2-22-3-13-27(33)14-4-22/h3-14,28,33H,1-2,15-21H2", "smiles": "C(Cc1ccc(cc1)O)CN1CCN(CC1)CCOC(c1ccc(cc1)F)c1ccc(cc1)F"}, {"compound_id": 3219202, "pref_name": "ENDRIN KETONE", "inchikey": "IZHZFAQWVKBTSL-YTMKBKNTSA-N", "inchi": "InChI=1/C12H8Cl6O/c13-8-9(14)6-2-1-3(7(6)19)4-5(2)11(9,16)12(17,18)10(4,8)15/h2-6,8H,1H2/t2-,3+,4+,5-,6+,8+,9-,10+,11-/s2", "smiles": "[H][C@@]12C[C@@]3([H])[C@@]([H])(C1=O)[C@@]1(Cl)[C@H](Cl)[C@@]4(Cl)[C@]2([H])[C@]3([H])[C@]1(Cl)C4(Cl)Cl"}, {"compound_id": 3194348, "pref_name": "1-(3,3,5-TRIMETHYLCYCLOHEXYL)ETHAN-1-ONE", "inchikey": "ALVCXKYZMQCATP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-8-5-10(9(2)12)7-11(3,4)6-8/h8,10H,5-7H2,1-4H3", "smiles": "O=C(C)C1CC(C)CC(C)(C)C1"}, {"compound_id": 3216967, "pref_name": "1-(4-(2-METHOXYETHYL)PHENYL)ETHAN-1-ONE", "inchikey": "YJCWZCFEJYVSDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-9(12)11-5-3-10(4-6-11)7-8-13-2/h3-6H,7-8H2,1-2H3", "smiles": "COCCc1ccc(cc1)C(=O)C"}, {"compound_id": 3211247, "pref_name": "TAMOXIFEN N-OXIDE", "inchikey": "YAASNACECBQAFW-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25-", "smiles": "CC/C(=C(c1ccccc1)/c1ccc(cc1)OCCN(=O)(C)C)/c1ccccc1"}, {"compound_id": 3254376, "pref_name": "NYLIDRIN", "inchikey": "PTGXAUBQBSGPKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3", "smiles": "CC(CCc1ccccc1)NC(C)C(c2ccc(cc2)O)O"}, {"compound_id": 3454060, "pref_name": "N-(3,5-DICHLORO-4-ISOBUTOXYPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "CVELKRXEACOVHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18Cl2N2O2/c1-4-19-17-8-16-10-5-11(14)13(12(15)6-10)18-7-9(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,16,17)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(OCC(C)C)c(Cl)c1"}, {"compound_id": 3217068, "pref_name": "1,1'-[PROPANE-1,3-DIYLBIS(OXY)]BIS[PENTABROMOBENZENE]", "inchikey": "SFQUVLBAPLJDGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Br10O2/c16-6-4-14(24,12(22)10(20)8(6)18)26-2-1-3-27-15(25)5-7(17)9(19)11(21)13(15)23/h1-5H2", "smiles": "BrC1=C(Br)C(=C(Br)C(Br)(C1)OCCCOC2(Br)CC(=C(Br)C(=C2Br)Br)Br)Br"}, {"compound_id": 3443549, "pref_name": "3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-(ACETYLAMIDO)PHENYL ESTER", "inchikey": "BRFIPBSSWOTJCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18ClN3O3/c1-16(29)26-19-11-13-21(14-12-19)31-24(30)22-15-28(20-5-3-2-4-6-20)27-23(22)17-7-9-18(25)10-8-17/h2-15H,1H3,(H,26,29)", "smiles": "CC(=O)Nc1ccc(OC(=O)c2cn(nc2c3ccc(Cl)cc3)c4ccccc4)cc1"}, {"compound_id": 3218447, "pref_name": "CYCLODODECANE, PROPOXY-", "inchikey": "DZWPQZGRFUZEDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O/c1-2-14-16-15-12-10-8-6-4-3-5-7-9-11-13-15/h15H,2-14H2,1H3", "smiles": "CCCOC1CCCCCCCCCCC1"}, {"compound_id": 3214466, "pref_name": "3-(DIPROPYLAMINO)PROPANE-1,2-DIOL", "inchikey": "CTSOJEIWXYRSEM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21NO2/c1-3-5-10(6-4-2)7-9(12)8-11/h9,11-12H,3-8H2,1-2H3", "smiles": "OCC(O)CN(CCC)CCC"}, {"compound_id": 3226050, "pref_name": "TRICHLORO(1,1,2,2,3,3,4,4-OCTAFLUOROBUTYL)SILANE", "inchikey": "MYZMPPUVPXNBEL-UHFFFAOYSA-N", "inchi": "InChI=1/C4HCl3F8Si/c5-16(6,7)4(14,15)3(12,13)2(10,11)1(8)9/h1H", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)[Si](Cl)(Cl)Cl"}, {"compound_id": 3251515, "pref_name": "(2S,3S,4S,5R)-6-(5,7-DIMETHOXY-4-OXO-2-PHENYLCHROMEN-3-YL)OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "NYIQKNFWTDFRBQ-GWQNJANKSA-N", "inchi": "InChI=1S/C23H22O11/c1-30-11-8-12(31-2)14-13(9-11)32-19(10-6-4-3-5-7-10)20(15(14)24)33-23-18(27)16(25)17(26)21(34-23)22(28)29/h3-9,16-18,21,23,25-27H,1-2H3,(H,28,29)/t16-,17-,18+,21-,23?/m0/s1", "smiles": "COc1cc(c2c(c1)oc(c1ccccc1)c(c2=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC"}, {"compound_id": 3458835, "pref_name": "3-(4-METHOXYPHENYL)-4-((6-METHYLBENZO[D]THIAZOL-2-YLAMINO)METHYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "NIXOWBGNOJMLOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O3S/c1-11-3-8-14-16(9-11)26-18(20-14)19-10-15-17(23)25-21-22(15)12-4-6-13(24-2)7-5-12/h3-9H,10H2,1-2H3,(H-,19,20,21,23)", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3nc4ccc(C)cc4s3"}, {"compound_id": 3449315, "pref_name": "4,5-DICHLORO-3-IODO-N2-(2-METHYL-1-(METHYLTHIO)PROPAN-2-YL)-N1-(2-METHYL-4-(PERFLUOROPROPAN-2-YL)PHENYL)PHTHALAMIDE", "inchikey": "PDDXVOYHOWHMCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20Cl2F7IN2O2S/c1-10-7-11(21(26,22(27,28)29)23(30,31)32)5-6-14(10)34-18(36)12-8-13(24)16(25)17(33)15(12)19(37)35-20(2,3)9-38-4/h5-8H,9H2,1-4H3,(H,34,36)(H,35,37)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)c(Cl)c(Cl)cc1C(=O)Nc2ccc(cc2C)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3194265, "pref_name": "5-(2-FLUOROPHENYL)-1H-PYRROLE-3-CARBALDEHYDE", "inchikey": "MQULPEUCGKEHEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8FNO/c12-10-4-2-1-3-9(10)11-5-8(7-14)6-13-11/h1-7,13H", "smiles": "Fc1ccccc1-c1cc(C=O)c[nH]1"}, {"compound_id": 3223684, "pref_name": "HEPTANE, 1,1-DIMETHOXY-", "inchikey": "BBMCNYFBAIUERL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3", "smiles": "CCCCCCC(OC)OC"}, {"compound_id": 3240279, "pref_name": "2-FLUOROPYRIDINE", "inchikey": "MTAODLNXWYIKSO-UHFFFAOYSA-N", "inchi": "InChI=1/C5H4FN/c6-5-3-1-2-4-7-5/h1-4H", "smiles": "FC1=NC=CC=C1"}, {"compound_id": 3245397, "pref_name": "(4-(PHENYLMETHOXY)PHENOXY)ACETIC ACID", "inchikey": "VXMSXBVTUNOSLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4/c16-15(17)11-19-14-8-6-13(7-9-14)18-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17)", "smiles": "OC(=O)COc1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3431713, "pref_name": "(3-(1-(ETHOXYCARBAMOIL)ETHYL)PHENYL)(PHENYL)METHYLETHOXYCARBAMATE ", "inchikey": "MQRCQKIPAZHXJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O5/c1-4-26-22-20(24)15(3)17-12-9-13-18(14-17)19(16-10-7-6-8-11-16)28-21(25)23-27-5-2/h6-15,19H,4-5H2,1-3H3,(H,22,24)(H,23,25)", "smiles": "CCONC(=O)OC(c1ccccc1)c2cccc(c2)C(C)C(=O)NOCC"}, {"compound_id": 3253629, "pref_name": "2,4,4-TRIMETHYLPENTENE", "inchikey": "FXNDIJDIPNCZQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3", "smiles": "CC(=C)CC(C)(C)C"}, {"compound_id": 2321236, "pref_name": "IODOXAMIC ACID", "inchikey": "WWVAPFRKZMUPHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26I6N2O10/c27-13-11-15(29)23(21(31)19(13)25(37)38)33-17(35)1-3-41-5-7-43-9-10-44-8-6-42-4-2-18(36)34-24-16(30)12-14(28)20(22(24)32)26(39)40/h11-12H,1-10H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)", "smiles": "O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I"}, {"compound_id": 3216739, "pref_name": "1-PROPANOL", "inchikey": "BDERNNFJNOPAEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3", "smiles": "CCCO"}, {"compound_id": 3241982, "pref_name": "NOROXYCODONE", "inchikey": "RIKMCJUNPCRFMW-ISWURRPUSA-N", "inchi": "InChI=1S/C17H19NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,12,15,18,20H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1", "smiles": "COc1ccc2C[C@H]3NCC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O"}, {"compound_id": 3202283, "pref_name": "2-CHLORO-4-FLUOROANISOLE", "inchikey": "RKCGJVGMRPKPNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClFO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3", "smiles": "COc1ccc(F)cc1Cl"}, {"compound_id": 3217959, "pref_name": "DISODIUM 4,4'-BIS[(4-METHOXY-6-PHENOXY-1,3,5-TRIAZIN-2-YL)AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "QOUSWCXOGQNVHK-QDBORUFSSA-L", "inchi": "InChI=1/C34H28N8O10S2.2Na/c1-49-31-37-29(39-33(41-31)51-25-9-5-3-6-10-25)35-23-17-15-21(27(19-23)53(43,44)45)13-14-22-16-18-24(20-28(22)54(46,47)48)36-30-38-32(50-2)42-34(40-30)52-26-11-7-4-8-12-26;;/h3-20H,1-2H3,(H,43,44,45)(H,46,47,48)(H,35,37,39,41)(H,36,38,40,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC=3N=C(N=C(N3)OC)OC=4C=CC=CC4)NC=5N=C(N=C(N5)OC)OC=6C=CC=CC6"}, {"compound_id": 3453047, "pref_name": "2-(1-(4-(4-(2-FLUOROBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "LBLQZXYMQILSDJ-JGYDOUFFSA-N", "inchi": "InChI=1S/C20H18FN5OS/c1-12(24-25-20(22)28)14-7-9-16(10-8-14)26-13(2)23-18(19(26)27)11-15-5-3-4-6-17(15)21/h3-11H,1-2H3,(H3,22,25,28)/b18-11+,24-12+", "smiles": "C\\C(=N/NC(=S)N)\\c1ccc(cc1)N2C(=N\\C(=C\\c3ccccc3F)\\C2=O)C"}, {"compound_id": 3255773, "pref_name": "DODECYL-2-NAPHTHOL", "inchikey": "YBIWWCWLVWMWHG-UHFFFAOYSA-N", "inchi": "InChI=1/C22H32O/c1-2-3-4-5-6-7-8-9-10-11-16-21-20-15-13-12-14-19(20)17-18-22(21)23/h12-15,17-18,23H,2-11,16H2,1H3", "smiles": "OC=1C=CC=2C=CC=CC2C1CCCCCCCCCCCC"}, {"compound_id": 3208356, "pref_name": "2,4-BIS(ALLYLOXY)-6-CHLORO-1,3,5-TRIAZINE", "inchikey": "DGBZQPVIQOKMQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN3O2/c1-3-5-14-8-11-7(10)12-9(13-8)15-6-4-2/h3-4H,1-2,5-6H2", "smiles": "Clc1nc(OCC=C)nc(OCC=C)n1"}, {"compound_id": 3456819, "pref_name": "5-CYCLOHEX-3-ENYL-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "LJNVGOFEAKBLCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16NO2PS/c1-11-13(14)10-7-9(12-13)8-5-3-2-4-6-8/h2-3,8-9H,4-7H2,1H3,(H,10,14)", "smiles": "COP1(=S)NCC(O1)C2CCC=CC2"}, {"compound_id": 3240879, "pref_name": "ETHANONE, 1-(3-METHYLPYRAZINYL)-", "inchikey": "QUNOTZOHYZZWKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3", "smiles": "CC(=O)c1c(C)nccn1"}, {"compound_id": 3456936, "pref_name": "5-((2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(METHOXY)METHYL)-3-METHYLISOXAZOLE", "inchikey": "XDUCXRWDTLINGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO3/c1-14-9-10-15(2)19(11-14)24-13-17-7-5-6-8-18(17)21(23-4)20-12-16(3)22-25-20/h5-12,21H,13H2,1-4H3", "smiles": "COC(c1onc(C)c1)c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 2126631, "pref_name": "ERTAPENEM", "inchikey": "JUZNIMUFDBIJCM-ANEDZVCMSA-N", "inchi": "InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12"}, {"compound_id": 3243850, "pref_name": "BETA-CRYPTOXANTHIN", "inchikey": "NBZANZVJRKXVBH-NHWXEJKLSA-N", "inchi": "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1", "smiles": "CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C(=CCCC2(C)C)C"}, {"compound_id": 3248339, "pref_name": "2,2',3,4',5,5'-HEXACHLOROBIPHENYL", "inchikey": "BQHCQAQLTCQFJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-5-1-7(12(18)11(17)2-5)6-3-9(15)10(16)4-8(6)14/h1-4H", "smiles": "ClC1=CC(=C(Cl)C(Cl)=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1"}, {"compound_id": 3430701, "pref_name": "ZEARALENONE", "inchikey": "MBMQEIFVQACCCH-QBODLPLBSA-N", "inchi": "InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1", "smiles": "C[C@H]1CCCC(=O)CCC\\C=C\\c2cc(O)cc(O)c2C(=O)O1"}, {"compound_id": 3458750, "pref_name": "3-METHYL-5-(4-CHLOROPHENYL)-2-(2,4-DIMETHOXYPHENYL)-PYRIMIDO[4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "BZWPKNFWBJVXBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20ClN3O3/c1-15-28-25-23(26(31)30(15)21-13-12-18(32-2)14-22(21)33-3)19-6-4-5-7-20(19)29-24(25)16-8-10-17(27)11-9-16/h4-14H,1-3H3", "smiles": "COc1ccc(N2C(=Nc3c(nc4ccccc4c3C2=O)c5ccc(Cl)cc5)C)c(OC)c1"}, {"compound_id": 3451479, "pref_name": "RAC-[5-(3-(4-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL](PYRIDIN-4-YL)METHANONE", "inchikey": "ZMOIGZXZVFDQAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H25N5O2/c1-38-26-14-12-23(13-15-26)30-27(21-35(34-30)25-10-6-3-7-11-25)29-20-28(22-8-4-2-5-9-22)33-36(29)31(37)24-16-18-32-19-17-24/h2-19,21,29H,20H2,1H3", "smiles": "COc1ccc(cc1)c2nn(cc2C3CC(=NN3C(=O)c4ccncc4)c5ccccc5)c6ccccc6"}, {"compound_id": 3233610, "pref_name": "5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOLE-3(2H)-THIONE", "inchikey": "GNXURBGECTYCRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H2F3N3S/c4-3(5,6)1-7-2(10)9-8-1/h(H2,7,8,9,10)", "smiles": "FC(F)(F)C1=NNC(=S)N1"}, {"compound_id": 3438843, "pref_name": "4-(5-AMINO-6-CYANO-7-(3,4-DIMETHOXYPHENYL)-7HPYRANO[2,3-D]THIAZOL-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "LDIXCIGVLCLPHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N5O5S2/c1-29-15-8-3-11(9-16(15)30-2)17-14(10-22)19(23)31-20-18(17)32-21(26-20)25-12-4-6-13(7-5-12)33(24,27)28/h3-9,17H,23H2,1-2H3,(H,25,26)(H2,24,27,28)", "smiles": "COc1ccc(cc1OC)C2C(=C(N)Oc3nc(Nc4ccc(cc4)S(=O)(=O)N)sc23)C#N"}, {"compound_id": 3257713, "pref_name": "7-HYDROXYGRANISETRON", "inchikey": "CGNLROWYSDSBMN-YHWZYXNKSA-N", "inchi": "InChI=1S/C18H24N4O2/c1-21-12-5-3-6-13(21)10-11(9-12)19-18(24)17-16-14(22(2)20-17)7-4-8-15(16)23/h4,7-8,11-13,23H,3,5-6,9-10H2,1-2H3,(H,19,24)/t11?,12-,13+", "smiles": "CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c1c2c(cccc2O)n(C)n1"}, {"compound_id": 3236436, "pref_name": "CELLOBIOSE OCTAACETATE", "inchikey": "WOTQVEKSRLZRSX-HYSGBLIFSA-N", "inchi": "InChI=1/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3", "smiles": "CC(=O)OC[C@H]1O[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C"}, {"compound_id": 3459937, "pref_name": "N-(4-(N-((3-(3-METHOXYPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "MTKAAJQRCXDSOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4O5S/c1-16(29)26-17-10-12-20(13-11-17)34(31,32)25-15-23-27-22-9-4-3-8-21(22)24(30)28(23)18-6-5-7-19(14-18)33-2/h3-14,25H,15H2,1-2H3,(H,26,29)", "smiles": "COc1cccc(c1)N2C(=Nc3ccccc3C2=O)CNS(=O)(=O)c4ccc(NC(=O)C)cc4"}, {"compound_id": 3195800, "pref_name": "(3-CHLORO-2-HYDROXYPROPYL)DIETHYL[2-[(1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "OSTKAQFMBFJQJS-UHFFFAOYSA-M", "inchi": "InChI=1/C12H23ClNO3.ClH/c1-4-12(16)17-8-7-14(5-2,6-3)10-11(15)9-13;/h4,11,15H,1,5-10H2,2-3H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](CC)(CC)CC(O)CCl)C=C"}, {"compound_id": 3233265, "pref_name": "2-(2-NITROVINYL)THIOPHENE", "inchikey": "UTPOWFFIBWOQRK-ONEGZZNKSA-N", "inchi": "InChI=1/C6H5NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H", "smiles": "O=[N+]([O-])C=CC=1SC=CC1"}, {"compound_id": 3232534, "pref_name": "HEXANE, 2,3,4-TRIMETHYL-", "inchikey": "RUTNOQHQISEBGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3", "smiles": "CCC(C)C(C)C(C)C"}, {"compound_id": 3452858, "pref_name": "4-{[1-(NAPHTHALEN-2-YL)ETHYLIDENE]AMINO}BUTANOICACID", "inchikey": "AHGRRYGKJCPEMK-SFQUDFHCSA-N", "inchi": "InChI=1S/C16H17NO2/c1-12(17-10-4-7-16(18)19)14-9-8-13-5-2-3-6-15(13)11-14/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,18,19)/b17-12+", "smiles": "C\\C(=N/CCCC(=O)O)\\c1ccc2ccccc2c1"}, {"compound_id": 3439363, "pref_name": "5',7'-DIBROMO-3-CHLORO-1-PHENYL-4H-SPIRO[AZETIDINE-2,-3'-INDOLE]-2',4(1'H)-DIONE", "inchikey": "VXHNXJCKMPBQSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Br2ClN2O2/c17-8-6-10-12(11(18)7-8)20-15(23)16(10)13(19)14(22)21(16)9-4-2-1-3-5-9/h1-7,13H,(H,20,23)", "smiles": "ClC1C(=O)N(c2ccccc2)C13C(=O)Nc4c(Br)cc(Br)cc34"}, {"compound_id": 3226954, "pref_name": "4-ETHOXY-2,6-DIPROPYL-1,3-DIOXANE", "inchikey": "RPALXJBZCMATOD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O3/c1-4-7-10-9-12(13-6-3)15-11(14-10)8-5-2/h10-12H,4-9H2,1-3H3", "smiles": "O(CC)C1OC(OC(CCC)C1)CCC"}, {"compound_id": 3438767, "pref_name": "DIMETHYL 4-[3-METHOXY-4-(2-MORPHOLIN-4-YL-2-OXOETHOXY)PHENYL]-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "MVAJDIQJDUORMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O8/c1-14-20(23(28)31-4)22(21(15(2)25-14)24(29)32-5)16-6-7-17(18(12-16)30-3)34-13-19(27)26-8-10-33-11-9-26/h6-7,12,22,25H,8-11,13H2,1-5H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)C(=O)OC)C"}, {"compound_id": 3216596, "pref_name": "PROPYL ACETATE", "inchikey": "YKYONYBAUNKHLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3", "smiles": "CCCOC(C)=O"}, {"compound_id": 3430938, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(CYCLOHEPTYLAMINO)-1-ISOPROPYLCYCLOPENTANECARBOXAMIDE", "inchikey": "KBWJAKGLKLIYCE-GGAORHGYSA-N", "inchi": "InChI=1S/C25H34F6N2O/c1-16(2)23(10-9-21(14-23)33-20-7-5-3-4-6-8-20)22(34)32-15-17-11-18(24(26,27)28)13-19(12-17)25(29,30)31/h11-13,16,20-21,33H,3-10,14-15H2,1-2H3,(H,32,34)/t21-,23+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCCCCC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3449889, "pref_name": "RAC-(E)-2-(2-((1-(4-BUTOXYPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "ZVQBZYFJDAFSST-KOEQRZSOSA-N", "inchi": "InChI=1S/C23H30N2O4/c1-5-6-15-28-20-13-11-18(12-14-20)17(2)25-29-16-19-9-7-8-10-21(19)22(27-4)23(26)24-3/h7-14,22H,5-6,15-16H2,1-4H3,(H,24,26)/b25-17+", "smiles": "CCCCOc1ccc(cc1)\\C(=N\\OCc2ccccc2C(OC)C(=O)NC)\\C"}, {"compound_id": 3435646, "pref_name": "2-(1,3-BIS(2-HYDROXYPHENYL)ALLYLIDENE)-N-(4-BROMOPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "HDZQRCXTWVHHDD-CCDJVQBGSA-N", "inchi": "InChI=1S/C22H18BrN3O3/c23-16-10-12-17(13-11-16)24-22(29)26-25-19(18-6-2-4-8-21(18)28)14-9-15-5-1-3-7-20(15)27/h1-14,27-28H,(H2,24,26,29)/b14-9+,25-19+", "smiles": "Oc1ccccc1\\C=C\\C(=N/NC(=O)Nc2ccc(Br)cc2)\\c3ccccc3O"}, {"compound_id": 3241191, "pref_name": "5H-DIBENZ(B,F)AZEPINE-5-CARBONITRILE", "inchikey": "KMJHZCLHURUEKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2/c16-11-17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-10H", "smiles": "N#CN1c2c(cccc2)C=Cc2c1cccc2"}, {"compound_id": 3249611, "pref_name": "3BETA,17-DIHYDROXYPREGN-5-EN-20-ONE 17-HEXANOATE", "inchikey": "UNRVSFSDQNHLOX-YOEZIVMMSA-N", "inchi": "InChI=1S/C27H42O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h9,20-23,29H,5-8,10-17H2,1-4H3/t20-,21-,22+,23+,25+,26+,27+/m1/s1", "smiles": "CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C"}, {"compound_id": 3224947, "pref_name": "DIOCTYL AZELATE", "inchikey": "XWVQUJDBOICHGH-UHFFFAOYSA-N", "inchi": "InChI=1/C25H48O4/c1-3-5-7-9-14-18-22-28-24(26)20-16-12-11-13-17-21-25(27)29-23-19-15-10-8-6-4-2/h3-23H2,1-2H3", "smiles": "O=C(OCCCCCCCC)CCCCCCCC(=O)OCCCCCCCC"}, {"compound_id": 3252532, "pref_name": "7-SYN-METHOXYMETHYLNORBORN-5-EN-2-ONE", "inchikey": "FAQMUJPTADIXNH-WPZUCAASSA-N", "inchi": "InChI=1/C9H12O2/c1-11-5-8-6-2-3-7(8)9(10)4-6/h2-3,6-8H,4-5H2,1H3", "smiles": "O=C1CC2C=CC1C2COC"}, {"compound_id": 3460904, "pref_name": "N-(2-METHOXYPHENYL)CINNAMAMIDE", "inchikey": "RMBQQMJNYKVGEL-VAWYXSNFSA-N", "inchi": "InChI=1S/C16H15NO2/c1-19-15-10-6-5-9-14(15)17-16(18)12-11-13-7-3-2-4-8-13/h2-12H,1H3,(H,17,18)/b12-11+", "smiles": "COc1ccccc1NC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3214488, "pref_name": "1-BUTANOL, 3-METHYL-, HYDROGEN PHOSPHORODITHIOATE", "inchikey": "MTGAEKMYDSYMMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23O2PS2/c1-9(2)5-7-11-13(14,15)12-8-6-10(3)4/h9-10H,5-8H2,1-4H3,(H,14,15)", "smiles": "CC(C)CCOP(=S)(S)OCCC(C)C"}, {"compound_id": 3243897, "pref_name": "SODIUM PERCHLORATE MONOHYDRATE", "inchikey": "IXGNPUSUVRTQGW-UHFFFAOYSA-M", "inchi": "InChI=1S/ClHO4.Na.H2O/c2-1(3,4)5;;/h(H,2,3,4,5);;1H2/q;+1;/p-1", "smiles": "O.[Na+].[O-][Cl](=O)(=O)=O"}, {"compound_id": 3443187, "pref_name": "RAC-METHYL 5-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-4-(3-METHOXY-4-NITROPHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "JZZFZRDYRSUWCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H42N4O6/c1-25-32(34(33(26(2)39-25)36(43)47-4)27-16-17-30(41(44)45)31(24-27)46-3)35(42)38-20-11-21-40-22-18-37(19-23-40,28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-17,24,34,39H,11,18-23H2,1-4H3,(H,38,42)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(c(OC)c2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C"}, {"compound_id": 3446540, "pref_name": "N-(3-BUTOXY-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "PJBCTWXGXDEKCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClF6N4O5/c1-2-3-4-33-14-9(17(22,23)24)6-11(27(29)30)12(13(14)28(31)32)26-15-10(18)5-8(7-25-15)16(19,20)21/h5-7H,2-4H2,1H3,(H,25,26)", "smiles": "CCCCOc1c(c(Nc2ncc(cc2Cl)C(F)(F)F)c(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3446550, "pref_name": "3-CHLORO-N-(3-(METHYLTHIO)-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "WYINKYXDUMTESU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClF6N4O4S/c1-30-11-6(14(19,20)21)3-8(24(26)27)9(10(11)25(28)29)23-12-7(15)2-5(4-22-12)13(16,17)18/h2-4H,1H3,(H,22,23)", "smiles": "CSc1c(c(Nc2ncc(cc2Cl)C(F)(F)F)c(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3228794, "pref_name": "PYRIDONE", "inchikey": "PXUPJAZIXWUXAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10FN3O2S/c14-9-4-10-11(5-12(9)19)17-13(16-10)20-6-7-3-8(18)1-2-15-7/h1-5,19H,6H2,(H,15,18)(H,16,17)", "smiles": "c1c[nH]c(cc1=O)CSc1[nH]c2cc(c(cc2n1)O)F"}, {"compound_id": 2127933, "pref_name": "PROPRANOLOL", "inchikey": "AQHHHDLHHXJYJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3", "smiles": "CC(C)NCC(O)COc1cccc2ccccc12"}, {"compound_id": 3228511, "pref_name": "SODIUM 2-AMINO-6-NITROBENZENESULPHONATE", "inchikey": "NGGRZLZMKOISMO-UHFFFAOYSA-M", "inchi": "InChI=1/C6H6N2O5S.Na/c7-4-2-1-3-5(8(9)10)6(4)14(11,12)13;/h1-3H,7H2,(H,11,12,13);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C=1C=CC=C(N)C1S(=O)(=O)[O-]"}, {"compound_id": 3229468, "pref_name": "2-ETHOXYETHYL N-(7-HYDROXYNAPHTH-1-YL)CARBAMATE", "inchikey": "WYRNZOUEDQCVFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO4/c1-2-19-8-9-20-15(18)16-14-5-3-4-11-6-7-12(17)10-13(11)14/h3-7,10,17H,2,8-9H2,1H3,(H,16,18)", "smiles": "CCOCCOC(=O)Nc1cccc2ccc(O)cc12"}, {"compound_id": 3228609, "pref_name": "2(1H)-PYRIMIDINONE, 5-BROMO-", "inchikey": "VTUDATOSQGYWML-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)", "smiles": "Brc1c[nH]c(=O)nc1"}, {"compound_id": 3228360, "pref_name": "3-[(6-DEOXY-4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-14-HYDROXYCARD-20(22)-ENOLIDE (GLUCODIGIFUCOSIDE)", "inchikey": "OQZGLOBKVNEEPK-HYYJYYHTSA-N", "inchi": "InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29-,30?,31?,32-,33-,34+,35-/m0/s1", "smiles": "C[C@H]1C([C@H]([C@@H](C(O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O"}, {"compound_id": 2132248, "pref_name": "TRICLOSAN", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H", "smiles": "Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3431214, "pref_name": "FENAMIPHOS", "inchikey": "PIYZYPUXWGSMDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22NO3PS/c1-6-17-18(15,16)14(10(2)3)12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,15,16)", "smiles": "CCOP(=O)(O)N(C(C)C)c1ccc(SC)c(C)c1"}, {"compound_id": 3437357, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])QUINOLINE-3-[N-(2-HYDROXY-3-NITRO PHENYL METHYLIDINE)]CARBOHYDRAZIDE", "inchikey": "SFWVRQCPXGYWSI-KTZMUZOWSA-N", "inchi": "InChI=1S/C21H14ClN5O5/c1-10-7-16(22)25-14-6-5-12-18(17(10)14)23-9-13(20(12)29)21(30)26-24-8-11-3-2-4-15(19(11)28)27(31)32/h2-9,28H,1H3,(H,23,29)(H,26,30)/b24-8+", "smiles": "Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)N\\N=C\\c4cccc(c4O)[N+](=O)[O-]"}, {"compound_id": 3439843, "pref_name": "5-CHLORO-3-(3-PHENETHYL-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YLIMINO)-1-(PIPERIDIN-1-YLMETHYL)INDOLIN-2-ONE", "inchikey": "PTWJOESTEPXOTF-SLMZUGIISA-N", "inchi": "InChI=1S/C24H25ClN6OS/c25-18-10-11-20-19(15-18)22(23(32)30(20)16-29-13-5-2-6-14-29)28-31-21(26-27-24(31)33)12-9-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,15H,2,5-6,9,12-14,16H2,(H,27,33)/b28-22-", "smiles": "Clc1ccc2N(CN3CCCCC3)C(=O)\\C(=N/N4C(=S)NN=C4CCc5ccccc5)\\c2c1"}, {"compound_id": 3197198, "pref_name": "5-OXO-1-(PHENYLACETYL)-L-PROLINE", "inchikey": "ORJNCNQYVLJMOS-JTQLQIEISA-N", "inchi": "InChI=1S/C13H13NO4/c15-11-7-6-10(13(17)18)14(11)12(16)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)/t10-/m1/s1", "smiles": "OC(=O)C1CCC(=O)N1C(=O)Cc1ccccc1"}, {"compound_id": 3207840, "pref_name": "GUGGULSTERONE Z", "inchikey": "WDXRGPWQVHZTQJ-OSJVMJFVSA-N", "inchi": "InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1", "smiles": "CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3206942, "pref_name": "2-PROPENAMIDE, N-(ETHOXYMETHYL)-", "inchikey": "LSWADWIFYOAQRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c1-3-6(8)7-5-9-4-2/h3H,1,4-5H2,2H3,(H,7,8)", "smiles": "CCOCNC(=O)C=C"}, {"compound_id": 3238049, "pref_name": "4-ANILINO-1-BENZYLPIPERIDINE-4-CARBOXAMIDE", "inchikey": "PUFOFCNHIWPPNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O/c20-18(23)19(21-17-9-5-2-6-10-17)11-13-22(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2,(H2,20,23)", "smiles": "NC(=O)C1(CCN(Cc2ccccc2)CC1)Nc1ccccc1"}, {"compound_id": 3217131, "pref_name": "1-NITROPROPANE", "inchikey": "JSZOAYXJRCEYSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3", "smiles": "CCC[N+]([O-])=O"}, {"compound_id": 3200236, "pref_name": "N,O-DIDEMETHYLENCAINIDE", "inchikey": "PAXWCICVMPVYNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O2/c23-18-12-9-16(10-13-18)20(24)22-19-7-2-1-5-15(19)8-11-17-6-3-4-14-21-17/h1-2,5,7,9-10,12-13,17,21,23H,3-4,6,8,11,14H2,(H,22,24)", "smiles": "c1ccc(c(c1)CCC1CCCCN1)NC(=O)c1ccc(cc1)O"}, {"compound_id": 3232279, "pref_name": "DISODIUM 1-AMINO-4-[[3-[[4-CHLORO-6-(2-ETHOXYETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]-2,4,6-TRIMETHYL-5-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "ALOIVEFCEAUYNJ-UHFFFAOYSA-L", "inchi": "InChI=1/C30H29ClN6O10S2.2Na/c1-5-46-10-11-47-30-36-28(31)35-29(37-30)34-24-13(2)23(14(3)27(15(24)4)49(43,44)45)33-18-12-19(48(40,41)42)22(32)21-20(18)25(38)16-8-6-7-9-17(16)26(21)39;;/h6-9,12,33H,5,10-11,32H2,1-4H3,(H,40,41,42)(H,43,44,45)(H,34,35,36,37);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=C(C(NC=5N=C(Cl)N=C(N5)OCCOCC)=C(C(=C4C)S(=O)(=O)[O-])C)C)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3455173, "pref_name": "(6-BUTYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-PROPYL-AMINE", "inchikey": "KKEMZTVPFIYBFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22NO2PS/c1-3-5-6-12-7-8-14-13(10-12)11-16-18(19,17-14)15-9-4-2/h7-8,10H,3-6,9,11H2,1-2H3,(H,15,19)", "smiles": "CCCCc1ccc2OP(=S)(NCCC)OCc2c1"}, {"compound_id": 3230061, "pref_name": "1-[1-METHYL-2-(4-NONYLPHENOXY)ETHOXY]PROPAN-2-OL", "inchikey": "OSSSJNFUQDBTJO-UHFFFAOYSA-N", "inchi": "InChI=1/C21H36O3/c1-4-5-6-7-8-9-10-11-20-12-14-21(15-13-20)24-17-19(3)23-16-18(2)22/h12-15,18-19,22H,4-11,16-17H2,1-3H3", "smiles": "OC(C)COC(C)COC1=CC=C(C=C1)CCCCCCCCC"}, {"compound_id": 3460186, "pref_name": "2-(4-(2-(4-METHOXYPHENYL)-4-PHENYL-1H-IMIDAZOL-5-YL)PHENOXY)-N,N-DIMETHYLETHANAMINE", "inchikey": "SFFRQFYPJAQOLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N3O2/c1-29(2)17-18-31-23-15-9-20(10-16-23)25-24(19-7-5-4-6-8-19)27-26(28-25)21-11-13-22(30-3)14-12-21/h4-16H,17-18H2,1-3H3,(H,27,28)", "smiles": "COc1ccc(cc1)c2nc(c3ccc(OCCN(C)C)cc3)c([nH]2)c4ccccc4"}, {"compound_id": 3258251, "pref_name": "OCTAETHYLENE GLYCOL", "inchikey": "GLZWNFNQMJAZGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2", "smiles": "O(CCOCCO)CCOCCOCCOCCOCCOCCO"}, {"compound_id": 3211374, "pref_name": "2,5-DI-P-TOLUIDINOTEREPHTHALIC ACID", "inchikey": "FVLUGNOOEZYDNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O4/c1-13-3-7-15(8-4-13)23-19-11-18(22(27)28)20(12-17(19)21(25)26)24-16-9-5-14(2)6-10-16/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28)", "smiles": "Cc1ccc(Nc2cc(C(O)=O)c(Nc3ccc(C)cc3)cc2C(O)=O)cc1"}, {"compound_id": 3456911, "pref_name": "(E)-(1,3,4-OXADIAZOL-2-YL)(2-(PHENOXYMETHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "FYFBQPGHJQQOOI-CAPFRKAQSA-N", "inchi": "InChI=1S/C17H15N3O3/c1-21-20-16(17-19-18-12-23-17)15-10-6-5-7-13(15)11-22-14-8-3-2-4-9-14/h2-10,12H,11H2,1H3/b20-16+", "smiles": "CO\\N=C(\\c1ocnn1)/c2ccccc2COc3ccccc3"}, {"compound_id": 3451830, "pref_name": "3-(4-CHLORO-PHENYL)-2-(2-CHLORO-QUINOLINE-3-YL)-THIAZOLIDIN-4-ONE", "inchikey": "ZRQVNJKDGCYFNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2N2OS/c19-12-5-7-13(8-6-12)22-16(23)10-24-18(22)14-9-11-3-1-2-4-15(11)21-17(14)20/h1-9,18H,10H2", "smiles": "Clc1ccc(cc1)N2C(SCC2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3245706, "pref_name": "N2-[(1,1-DIMETHYLETHOXY)CARBONYL]-N5-[IMINO[[(4-METHYLPHENYL)SULPHONYL]AMINO]METHYL]-L-ORNITHINE", "inchikey": "WBIIPXYJAMICNU-AWEZNQCLSA-N", "inchi": "InChI=1/C18H28N4O6S/c1-12-7-9-13(10-8-12)29(26,27)22-16(19)20-11-5-6-14(15(23)24)21-17(25)28-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,21,25)(H,23,24)(H3,19,20,22)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CCCNC(=N)NS(=O)(=O)C1=CC=C(C=C1)C"}, {"compound_id": 2126752, "pref_name": "FLURAZEPAM", "inchikey": "SAADBVWGJQAEFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3", "smiles": "CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21"}, {"compound_id": 3218662, "pref_name": "[D-LEU1,MDHA-GS(O)H7]MC-LR", "inchikey": "BHNCNWZXUZEONF-YNKVSUOUSA-N", "inchi": "InChI=1S/C62H97N13O19S/c1-32(2)25-43-56(84)72-44(26-33(3)4)57(85)74-51(61(91)92)37(8)53(81)70-41(17-14-24-66-62(64)65)55(83)69-40(20-18-34(5)27-35(6)47(94-10)28-38-15-12-11-13-16-38)36(7)52(80)71-42(60(89)90)21-23-49(77)75(9)46(58(86)73-43)31-95(93)30-45(54(82)67-29-50(78)79)68-48(76)22-19-39(63)59(87)88/h11-13,15-16,18,20,27,32-33,35-37,39-47,51H,14,17,19,21-26,28-31,63H2,1-10H3,(H,67,82)(H,68,76)(H,69,83)(H,70,81)(H,71,80)(H,72,84)(H,73,86)(H,74,85)(H,78,79)(H,87,88)(H,89,90)(H,91,92)(H4,64,65,66)/b20-18+,34-27+/t35-,36-,37-,39-,40-,41-,42+,43+,44-,45-,46?,47-,51+,95?/m0/s1", "smiles": "O=C(N(C1([H])CS(C[C@@H](C(NCC(O)=O)=O)NC(CC[C@H](N)C(O)=O)=O)=O)C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](NC([C@@H](CC(C)C)NC1=O)=O)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3249680, "pref_name": "BENZENAMINE, N-(1-METHYLETHYL)-4-NITRO-", "inchikey": "VTSUWHFLMJLYKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c1-7(2)10-8-3-5-9(6-4-8)11(12)13/h3-7,10H,1-2H3", "smiles": "CC(C)Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3205992, "pref_name": "2,2-DIMETHYLPROPANOL", "inchikey": "KPSSIOMAKSHJJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3", "smiles": "CC(C)(C)CO"}, {"compound_id": 3457229, "pref_name": "(2S,3S)-ETHYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)-3-METHYLPENTANOATE", "inchikey": "RAOJRQKRWABFTP-YBXGNVEJSA-N", "inchi": "InChI=1S/C17H22ClNO3/c1-4-12(3)16(17(21)22-5-2)19-15(20)11-8-13-6-9-14(18)10-7-13/h6-12,16H,4-5H2,1-3H3,(H,19,20)/b11-8+/t12-,16-/m0/s1", "smiles": "CCOC(=O)[C@@H](NC(=O)\\C=C\\c1ccc(Cl)cc1)[C@@H](C)CC"}, {"compound_id": 3431082, "pref_name": "4-(6-((1S,2S)-2-HYDROXYCYCLOHEXYLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE ", "inchikey": "FNHLCRLFBYBTNE-RDJZCZTQSA-N", "inchi": "InChI=1S/C19H19N5O/c20-11-13-5-7-14(8-6-13)16-12-21-19-10-9-18(23-24(16)19)22-15-3-1-2-4-17(15)25/h5-10,12,15,17,25H,1-4H2,(H,22,23)/t15-,17-/m0/s1", "smiles": "O[C@H]1CCCC[C@@H]1Nc2ccc3ncc(c4ccc(cc4)C#N)n3n2"}, {"compound_id": 3260731, "pref_name": "DELADROXONE", "inchikey": "AHBKIEXBQNRDNL-FVCOMRFXSA-N", "inchi": "InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23-,24-,25+,26+,27-,28-,29+/m0/s1", "smiles": "CC(=O)[C@@]12OC(C)(O[C@@H]1C[C@H]1C3CCC4=CC(=O)CCC4(C)[C@H]3CCC21C)c1ccccc1"}, {"compound_id": 3244735, "pref_name": "1,2,4-OXADIAZOL-5-AMINE, 3-PHENYL-", "inchikey": "DZHVJUCGKWKRTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)", "smiles": "Nc1nc(no1)c1ccccc1"}, {"compound_id": 3196013, "pref_name": "TRISODIUM 2-[[4-CHLORO-6-[[2-METHOXY-4-[(3-SULPHONATOPHENYL)AZO]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]BENZENE-1,4-DISULPHONATE", "inchikey": "FIFKTDSXJNRBOT-UHFFFAOYSA-K", "inchi": "InChI=1/C22H18ClN7O10S3.3Na/c1-40-18-10-13(30-29-12-3-2-4-14(9-12)41(31,32)33)5-7-16(18)24-21-26-20(23)27-22(28-21)25-17-11-15(42(34,35)36)6-8-19(17)43(37,38)39;;;/h2-11H,1H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H2,24,25,26,27,28);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(NC3=NC(Cl)=NC(=N3)NC4=CC(=CC=C4S(=O)(=O)[O-])S(=O)(=O)[O-])C(OC)=C2)C1"}, {"compound_id": 3454664, "pref_name": "(-)-GLOEOSPORONE", "inchikey": "QFWVYEDCHXPQOX-INMHGKMJSA-N", "inchi": "InChI=1S/C18H30O4/c1-2-3-5-8-14-9-6-4-7-10-15-13-16(19)17(21-15)11-12-18(20)22-14/h14-15,17H,2-13H2,1H3/t14-,15-,17+/m1/s1", "smiles": "CCCCC[C@@H]1CCCCC[C@@H]2CC(=O)[C@H](CCC(=O)O1)O2"}, {"compound_id": 3228913, "pref_name": "7-[8-(2,2-DIMETHYLBUTANOYLOXY)-2-METHYL-6-METHYLIDENE-2,7,8,8A-TETRAHYDRO-1H-NAPHTHALEN-1-YL]-3,5-DIHYDROXYHEPTANOIC ACID", "inchikey": "SQCZTCQYRLPXBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H38O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,16,18-21,23,26-27H,2,6,9-10,12-14H2,1,3-5H3,(H,28,29)", "smiles": "CCC(C)(C)C(=O)OC1CC(=C)C=C2C=CC(C)C(CCC(CC(CC(=O)O)O)O)C12"}, {"compound_id": 3244397, "pref_name": "IMIDAZOLE, 1-METHYL-5-NITRO-", "inchikey": "JLZXSFPSJJMRIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O2/c1-6-3-5-2-4(6)7(8)9/h2-3H,1H3", "smiles": "Cn1cncc1[N+](=O)[O-]"}, {"compound_id": 3255553, "pref_name": "3,4-DICHLOROBENZONITRILE", "inchikey": "KUWBYWUSERRVQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H", "smiles": "Clc1ccc(cc1Cl)C#N"}, {"compound_id": 3206072, "pref_name": "\u00df-PILOCARPINE", "inchikey": "QCHFTSOMWOSFHM-WCBMZHEXSA-N", "inchi": "InChI=1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3", "smiles": "CC[C@@H]1[C@@H](Cc2cncn2C)COC1=O"}, {"compound_id": 3447762, "pref_name": "2,2,3,3,3-PENTAFLUORO-N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)PROPANAMIDE", "inchikey": "NOHGPIBCAFKDQT-KSEXSDGBSA-N", "inchi": "InChI=1S/C14H8F8N2OS/c1-7-6-24(9-4-2-3-8(5-9)13(17,18)19)11(26-7)23-10(25)12(15,16)14(20,21)22/h2-6H,1H3/b23-11-", "smiles": "CC1=CN(\\C(=N\\C(=O)C(F)(F)C(F)(F)F)\\S1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3222587, "pref_name": "(24<U+03BE>)-ERGOSTA-5,22(Z)-DIEN-3\u00df-OL", "inchikey": "JYNLSCLNQXLETI-UHFFFAOYSA-N", "inchi": "InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,17-20,22-26,29H,9-16H2,1-6H3", "smiles": "OC1C=C2CCC3C(CCC4(C)C(CCC34)C(C=CC(C)C(C)C)C)C2(C)CC1"}, {"compound_id": 3262262, "pref_name": "PYROPHEN", "inchikey": "VFMQMACUYWGDOJ-AWEZNQCLSA-N", "inchi": "InChI=1S/C16H17NO4/c1-11(18)17-14(8-12-6-4-3-5-7-12)15-9-13(20-2)10-16(19)21-15/h3-7,9-10,14H,8H2,1-2H3,(H,17,18)/t14-/m0/s1", "smiles": "CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC"}, {"compound_id": 3210999, "pref_name": "S-[4-(ACETYLAMINO)-5-METHYL-4H-1,2,4-TRIAZOL-3-YL] ETHANETHIOATE", "inchikey": "PYDSMPVYGIXTGX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N4O2S/c1-4-8-9-7(14-6(3)13)11(4)10-5(2)12/h1-3H3,(H,10,12)", "smiles": "O=C(SC1=NN=C(N1NC(=O)C)C)C"}, {"compound_id": 3457943, "pref_name": "2-(4-AMINO-2-FLUOROPHENYL)-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "INKCUSUEAGONSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9FN4O/c1-5-12-9(15)14(13-5)8-3-2-6(11)4-7(8)10/h2-4H,11H2,1H3,(H,12,13,15)", "smiles": "CC1=NN(C(=O)N1)c2ccc(N)cc2F"}, {"compound_id": 3244582, "pref_name": "BENZENE, 1-NITRO-2-PHENOXY-", "inchikey": "VNHGETRQQSYUGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H", "smiles": "O=N(=O)c1ccccc1Oc1ccccc1"}, {"compound_id": 3227827, "pref_name": "N-[3-[(ETHYLPHENYLAMINO)SULPHONYL]-4-METHYLPHENYL]ACETAMIDE", "inchikey": "GICLFFSOFUPDAL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H20N2O3S/c1-4-19(16-8-6-5-7-9-16)23(21,22)17-12-15(18-14(3)20)11-10-13(17)2/h5-12H,4H2,1-3H3,(H,18,20)", "smiles": "O=C(NC1=CC=C(C(=C1)S(=O)(=O)N(C=2C=CC=CC2)CC)C)C"}, {"compound_id": 3123083, "pref_name": "BEZUCLASTINIB", "inchikey": "NVSHVYGIYPBTEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O/c1-11-12(2)23-24-17(11)19(25)21-15-8-14-9-16(22-18(14)20-10-15)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,22)(H,21,25)(H,23,24)", "smiles": "Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4ccccc4)cc3c2)c1C"}, {"compound_id": 3208491, "pref_name": "3,6,9,12,15,18,21,24,27,30,33-UNDECAOXAOCTATETRACONTAN-1-OL", "inchikey": "ABYLRKFVNRQLQZ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3450241, "pref_name": "6-METHYL-2-(2,3,4,5-TETRAFLUOROPHENYL)BENZO[D]THIAZOLE", "inchikey": "XIJFUQGXUPNQNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7F4NS/c1-6-2-3-9-10(4-6)20-14(19-9)7-5-8(15)12(17)13(18)11(7)16/h2-5H,1H3", "smiles": "Cc1ccc2nc(sc2c1)c3cc(F)c(F)c(F)c3F"}, {"compound_id": 3436017, "pref_name": "(2R,4R)-N-(2-(2,6-DIMETHOXYPHENOXY)ETHYL)-4-PHENYLTHIOCHROMAN-2-AMINIUM", "inchikey": "BUACMQWTVWBBNW-HYBUGGRVSA-N", "inchi": "InChI=1S/C25H27NO3S/c1-27-21-12-8-13-22(28-2)25(21)29-16-15-26-24-17-20(18-9-4-3-5-10-18)19-11-6-7-14-23(19)30-24/h3-14,20,24,26H,15-17H2,1-2H3/t20-,24-/m1/s1", "smiles": "COc1cccc(OC)c1OCCN[C@H]2C[C@H](c3ccccc3)c4ccccc4S2"}, {"compound_id": 3433682, "pref_name": "METHYL 2-(N-(16-OXOAZACYCLOHEXADECAN-5-YL)SULFAMOYL)BENZOATE", "inchikey": "UIVCLPPVRRGLNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36N2O5S/c1-30-23(27)20-15-10-11-16-21(20)31(28,29)25-19-13-8-6-4-2-3-5-7-9-17-22(26)24-18-12-14-19/h10-11,15-16,19,25H,2-9,12-14,17-18H2,1H3,(H,24,26)", "smiles": "COC(=O)c1ccccc1S(=O)(=O)NC2CCCCCCCCCCC(=O)NCCC2"}, {"compound_id": 3429490, "pref_name": "(S)-2-(5-(3-(4-(4-TERT-BUTYLTHIAZOL-2-YL)-2-PROPYLPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "ZTQUDSFSSMPWPD-NRFANRHFSA-N", "inchi": "InChI=1S/C30H37NO4S/c1-5-7-22-16-23(29-31-27(19-36-29)30(2,3)4)10-13-26(22)35-15-6-14-34-24-11-12-25-20(17-24)8-9-21(25)18-28(32)33/h10-13,16-17,19,21H,5-9,14-15,18H2,1-4H3,(H,32,33)/t21-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(cs4)C(C)(C)C"}, {"compound_id": 2125125, "pref_name": "RANITIDINE", "inchikey": "VMXUWOKSQNHOCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3", "smiles": "CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1"}, {"compound_id": 3251585, "pref_name": "PIGMENT GREEN 1", "inchikey": "YRKQULQQWVSAFQ-UHFFFAOYSA-K", "inchi": "InChI=1S/4C27H33N2.Mo.H3O5P.6O.W/c4*1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;;1-5-6(2,3)4;;;;;;;/h4*9-21H,5-8H2,1-4H3;;1H,(H2,2,3,4);;;;;;;/q4*+1;;;;;;;2*-1;+1/p-3", "smiles": "[O-][Mo](=O)=O.[O-]P([O-])(=O)OO[W]([O-])(=O)=O.CCN(CC)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC.CCN(CC)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC.CCN(CC)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC.CCN(CC)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC"}, {"compound_id": 3211951, "pref_name": "UREA, 1-(P-ETHOXYPHENYL)-2-THIO-", "inchikey": "QGLYTNIXHPCRCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2OS/c1-2-12-8-5-3-7(4-6-8)11-9(10)13/h3-6H,2H2,1H3,(H3,10,11,13)", "smiles": "CCOc1ccc(NC(=S)N)cc1"}, {"compound_id": 3450519, "pref_name": "4-(4-CHLORO-3-FLUOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "RGEPLECELSEXGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClFNO/c15-12-6-5-9(7-13(12)16)14-11-4-2-1-3-10(11)8-18-17-14/h1-7H,8H2", "smiles": "Fc1cc(ccc1Cl)C2=NOCc3ccccc23"}, {"compound_id": 3247838, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 4,5,6,7-TETRACHLORO-2-DODECYL-", "inchikey": "PVGSRFBCZFJQFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25Cl4NO2/c1-2-3-4-5-6-7-8-9-10-11-12-25-19(26)13-14(20(25)27)16(22)18(24)17(23)15(13)21/h2-12H2,1H3", "smiles": "CCCCCCCCCCCCN1C(=O)c2c(C1=O)c(Cl)c(Cl)c(Cl)c2Cl"}, {"compound_id": 3206371, "pref_name": "8-QUINOLINAMINE, 3,4-DIMETHYL-", "inchikey": "ZFENFGROVBOJMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2/c1-7-6-13-11-9(8(7)2)4-3-5-10(11)12/h3-6H,12H2,1-2H3", "smiles": "Cc1c(C)c2c(nc1)c(N)ccc2"}, {"compound_id": 3450109, "pref_name": "1-(4-ETHOXYBUTOXY)-4-PHENOXYBENZENE", "inchikey": "MYGACSZYYWNDMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O3/c1-2-19-14-6-7-15-20-16-10-12-18(13-11-16)21-17-8-4-3-5-9-17/h3-5,8-13H,2,6-7,14-15H2,1H3", "smiles": "CCOCCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3451510, "pref_name": "4-METHYLPHENYL 2-(1-BENZOFURAN-2-YL)QUINOLINE-4-CARBOXYLATE", "inchikey": "AICCAURHEHPMEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17NO3/c1-16-10-12-18(13-11-16)28-25(27)20-15-22(26-21-8-4-3-7-19(20)21)24-14-17-6-2-5-9-23(17)29-24/h2-15H,1H3", "smiles": "Cc1ccc(OC(=O)c2cc(nc3ccccc23)c4oc5ccccc5c4)cc1"}, {"compound_id": 3208092, "pref_name": "[L-SER7]MC-EE(OME)", "inchikey": "RCXSHZJBABBPCQ-XSTWSXKBSA-N", "inchi": "InChI=1S/C47H67N7O17/c1-24(21-25(2)35(70-6)22-29-11-9-8-10-12-29)13-14-30-26(3)40(60)53-33(46(66)67)15-18-36(56)49-34(23-55)45(65)48-28(5)42(62)52-31(16-19-37(57)58)44(64)54-39(47(68)69)27(4)41(61)51-32(43(63)50-30)17-20-38(59)71-7/h8-14,21,25-28,30-35,39,55H,15-20,22-23H2,1-7H3,(H,48,65)(H,49,56)(H,50,63)(H,51,61)(H,52,62)(H,53,60)(H,54,64)(H,57,58)(H,66,67)(H,68,69)/b14-13+,24-21+/t25-,26-,27-,28+,30-,31-,32-,33+,34-,35-,39+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3427711, "pref_name": "5-BUTYL-2-(3-CHLORO-PHENYL)-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "UVRVYMFBLYRJGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24ClN7O/c1-2-3-11-24-30-34(21-8-6-7-20(27)16-21)26(35)33(24)17-18-12-14-19(15-13-18)22-9-4-5-10-23(22)25-28-31-32-29-25/h4-10,12-16H,2-3,11,17H2,1H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5cccc(Cl)c5"}, {"compound_id": 3234743, "pref_name": "GLYCEROPHOSPHORYLETHANOLAMINE", "inchikey": "JZNWSCPGTDBMEW-YFKPBYRVSA-N", "inchi": "InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1", "smiles": "NCCO[P@@](=O)(O)OC[C@@H](O)CO"}, {"compound_id": 3122893, "pref_name": "BUTAMIRATE CITRATE", "inchikey": "JVKMHUAWFDGPTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO3.C6H8O7/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,17H,4-6,12-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3243756, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 14 EO", "inchikey": "HTLTUDLVOHJHFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H88O18/c1-2-3-4-5-6-7-8-9-10-11-13-48-15-17-50-19-21-52-23-25-54-27-29-56-31-33-58-35-37-60-39-40-61-38-36-59-34-32-57-30-28-55-26-24-53-22-20-51-18-16-49-14-12-44(47)62-42-43(46)41-45/h43,45-46H,2-42H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3203979, "pref_name": "LAUROLINIUM ACETATE", "inchikey": "WFENCVFYUBXRSH-UHFFFAOYSA-N", "inchi": "InChI=1/C22H34N2.C2H4O2/c1-3-4-5-6-7-8-9-10-11-14-17-24-19(2)18-21(23)20-15-12-13-16-22(20)24;1-2(3)4/h12-13,15-16,18,23H,3-11,14,17H2,1-2H3;1H3,(H,3,4)", "smiles": "O=C([O-])C.NC1=CC(=[N+](C=2C=CC=CC12)CCCCCCCCCCCC)C"}, {"compound_id": 3439613, "pref_name": "1,1'-(1,4-PHENYLENE)BIS(3-(2-METHOXYPHENYL)PROP-2-EN-1-ONE)", "inchikey": "XGFCJKFJUFPWJU-YTEMWHBBSA-N", "inchi": "InChI=1S/C26H22O4/c1-29-25-9-5-3-7-21(25)15-17-23(27)19-11-13-20(14-12-19)24(28)18-16-22-8-4-6-10-26(22)30-2/h3-18H,1-2H3/b17-15+,18-16+", "smiles": "COc1ccccc1\\C=C\\C(=O)c2ccc(cc2)C(=O)\\C=C\\c3ccccc3OC"}, {"compound_id": 3434360, "pref_name": "5-(4-CHLORO-2-FLUOROPHENYL)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "XSRHLXXAQIATHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17Cl2FN6O3/c26-16-4-5-17(18(28)10-16)23-25(13-29,14-30)21(19-2-1-9-37-19)22(34(35)36)24-32(7-8-33(23)24)12-15-3-6-20(27)31-11-15/h1-6,9-11,21,23H,7-8,12H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4ccc(Cl)cc4F)C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3248418, "pref_name": "DECYL OCTYL TRIMETHYLADIPATE", "inchikey": "WXBVNDKOGLYVOB-UHFFFAOYSA-N", "inchi": "InChI=1/C27H52O4/c1-6-8-10-12-14-15-17-19-23-31-26(29)27(4,5)24(3)20-21-25(28)30-22-18-16-13-11-9-7-2/h24H,6-23H2,1-5H3", "smiles": "O=C(OCCCCCCCC)CCC(C)C(C(=O)OCCCCCCCCCC)(C)C"}, {"compound_id": 3442439, "pref_name": "L-LYSINE-2-METHYL-4-CHLOROROPHENOXYACETIC ACID", "inchikey": "GPNCUIWVQHORNG-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H21ClN2O4/c1-10-8-11(16)5-6-13(10)22-9-14(19)18-7-3-2-4-12(17)15(20)21/h5-6,8,12H,2-4,7,9,17H2,1H3,(H,18,19)(H,20,21)/t12-/m0/s1", "smiles": "Cc1cc(Cl)ccc1OCC(=O)NCCCC[C@H](N)C(=O)O"}, {"compound_id": 3445876, "pref_name": "2-PHENYL-7-(P-TOLYLAMINO)QUINOLINE-4-CARBOXYLIC ACID", "inchikey": "KSNDYJVIBQYADE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O2/c1-15-7-9-17(10-8-15)24-18-11-12-19-20(23(26)27)14-21(25-22(19)13-18)16-5-3-2-4-6-16/h2-14,24H,1H3,(H,26,27)", "smiles": "Cc1ccc(Nc2ccc3c(cc(nc3c2)c4ccccc4)C(=O)O)cc1"}, {"compound_id": 3212512, "pref_name": "CYCLOHEXYL CYCLOHEXANECARBOXYLATE", "inchikey": "VJCWGXGMXAVKJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2", "smiles": "O=C(OC1CCCCC1)C1CCCCC1"}, {"compound_id": 3249340, "pref_name": "DIHYDRO-3-TETRADECYLFURAN-2,5-DIONE", "inchikey": "BZECBEKZECEQRI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17(19)21-18(16)20/h16H,2-15H2,1H3", "smiles": "O=C1OC(=O)C(C1)CCCCCCCCCCCCCC"}, {"compound_id": 3437252, "pref_name": "(4-(6-(((6-FLUOROPYRIDIN-3-YL)METHYL)(METHYL)AMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZYLAMINO)METHANOL", "inchikey": "HXUQXNVKSAHAMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21FN6O/c1-27(13-16-4-7-19(22)24-11-16)21-9-8-20-25-12-18(28(20)26-21)17-5-2-15(3-6-17)10-23-14-29/h2-9,11-12,23,29H,10,13-14H2,1H3", "smiles": "CN(Cc1ccc(F)nc1)c2ccc3ncc(c4ccc(CNCO)cc4)n3n2"}, {"compound_id": 3431321, "pref_name": "(2E)-1-(2'-HYDROXY-3'-BROMO-4',6'-DIMETHOXYPHENYL)-3-(4-METHOXYPHENYL)-2-PROPEN-1-ONE ", "inchikey": "ATIOPZIMMBXWPT-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H17BrO5/c1-22-12-7-4-11(5-8-12)6-9-13(20)16-14(23-2)10-15(24-3)17(19)18(16)21/h4-10,21H,1-3H3/b9-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2c(OC)cc(OC)c(Br)c2O)cc1"}, {"compound_id": 3199794, "pref_name": "1-PROPENE, 1,3,3-TRIMETHOXY-", "inchikey": "JGVSIZVWGGQMPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-7-5-4-6(8-2)9-3/h4-6H,1-3H3/b5-4+", "smiles": "CO/C=C/C(OC)OC"}, {"compound_id": 3236159, "pref_name": "3-CHLORO-3-(2-THIENYL)METHACRYLALDEHYDE", "inchikey": "DEJITVOMCFNCDM-VURMDHGXSA-N", "inchi": "InChI=1/C8H7ClOS/c1-6(5-10)8(9)7-3-2-4-11-7/h2-5H,1H3", "smiles": "O=CC(=C(Cl)C=1SC=CC1)C"}, {"compound_id": 3454768, "pref_name": "5-METHOXY-2,2-DIMETHYL-2H-CHROMENE-8-CARBOXYLIC ACID METHYLESTER", "inchikey": "BUWAHMOFPHKQKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O4/c1-14(2)8-7-9-11(16-3)6-5-10(12(9)18-14)13(15)17-4/h5-8H,1-4H3", "smiles": "COC(=O)c1ccc(OC)c2C=CC(C)(C)Oc12"}, {"compound_id": 2126968, "pref_name": "IDALOPIRDINE", "inchikey": "YBAWYTYNMZWMMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2", "smiles": "Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1"}, {"compound_id": 3448875, "pref_name": "1-(4-CHLOROPHENYL)-6-METHYL-3-(5-(3-(TRIFLUOROMETHYL)PHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)PYRIDAZIN-4(1H)-ONE", "inchikey": "SDEVFCOXYFDURO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClF3N5OS/c1-11-9-16(30)17(28-29(11)15-7-5-13(21)6-8-15)18-26-27-19(31-18)25-14-4-2-3-12(10-14)20(22,23)24/h2-10H,1H3,(H,25,27)", "smiles": "CC1=CC(=O)C(=NN1c2ccc(Cl)cc2)c3nnc(Nc4cccc(c4)C(F)(F)F)s3"}, {"compound_id": 3222062, "pref_name": "DESGLUGASTRIN", "inchikey": "BRUVESZIOCJLDB-GJPUTSFASA-N", "inchi": "InChI=1S/C49H61N9O13/c1-27(2)20-36(47(69)58-39(24-43(64)65)49(71)55-35(44(50)66)21-29-10-5-4-6-11-29)57-48(70)38(23-31-25-51-34-13-8-7-12-33(31)34)54-41(61)26-52-46(68)37(22-30-16-18-32(59)19-17-30)56-45(67)28(3)53-40(60)14-9-15-42(62)63/h4-8,10-13,16-19,25,27-28,35-39,51,59H,9,14-15,20-24,26H2,1-3H3,(H2,50,66)(H,52,68)(H,53,60)(H,54,61)(H,55,71)(H,56,67)(H,57,70)(H,58,69)(H,62,63)(H,64,65)/t28-,35-,36-,37-,38-,39-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C)NC(=O)CCCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O"}, {"compound_id": 3217522, "pref_name": "BENZAMIDE, 2-IODO-", "inchikey": "YEOYYWCXWUDVCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6INO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)", "smiles": "NC(=O)c1c(I)cccc1"}, {"compound_id": 3433809, "pref_name": "5-AMINO-3-(METHYLTHIO)-1-PHENYL-6-(PHENYLAMINO)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "DXOWNQZNRZOROU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N6OS/c1-26-16-14-15(24(22-16)13-10-6-3-7-11-13)21-18(23(19)17(14)25)20-12-8-4-2-5-9-12/h2-11H,19H2,1H3,(H,20,21)", "smiles": "CSc1nn(c2ccccc2)c3N=C(Nc4ccccc4)N(N)C(=O)c13"}, {"compound_id": 3225779, "pref_name": "11A,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 21-ACETATE", "inchikey": "ALEXXDVDDISNDU-VVCDUNCFSA-N", "inchi": "InChI=1/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3", "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C"}, {"compound_id": 3445145, "pref_name": "1-(4-ETHYLPHENYL)-3-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)UREA", "inchikey": "CMNBNZVMIWHDFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O2/c1-3-13-8-10-14(11-9-13)20-18(24)21-22-12(2)19-16-7-5-4-6-15(16)17(22)23/h4-11H,3H2,1-2H3,(H2,20,21,24)", "smiles": "CCc1ccc(NC(=O)NN2C(=Nc3ccccc3C2=O)C)cc1"}, {"compound_id": 3220308, "pref_name": "CYCLOHEXANOL, 1-METHYL-4-(1-METHYLETHYL)-", "inchikey": "CMLYGGFIXXLYQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-8(2)9-4-6-10(3,11)7-5-9/h8-9,11H,4-7H2,1-3H3", "smiles": "CC(C)C1CCC(C)(O)CC1"}, {"compound_id": 3206095, "pref_name": "4-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-N-(3-METHOXYPROPYL)NAPHTHALEN-1-AMINE", "inchikey": "IQKJPKBMASFCGS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18ClN5O5/c1-31-10-4-9-22-17-7-8-18(15-6-3-2-5-14(15)17)23-24-20-16(21)11-13(25(27)28)12-19(20)26(29)30/h2-3,5-8,11-12,22H,4,9-10H2,1H3", "smiles": "O=[N+]([O-])C1=CC(Cl)=C(N=NC2=CC=C(NCCCOC)C=3C=CC=CC23)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3448370, "pref_name": "N-PHENYL-4-(4-(3-(4-FLUOROPHENYL)-5-METHYLISOXAZOL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-CARBOXAMIDE", "inchikey": "AJWPQMKMPQXTAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23FN4O2S/c1-16-22(23(29-32-16)17-7-9-19(26)10-8-17)21-15-33-24(28-21)18-11-13-30(14-12-18)25(31)27-20-5-3-2-4-6-20/h2-10,15,18H,11-14H2,1H3,(H,27,31)", "smiles": "Cc1onc(c2ccc(F)cc2)c1c3csc(n3)C4CCN(CC4)C(=O)Nc5ccccc5"}, {"compound_id": 3236360, "pref_name": "SULFOTEPP", "inchikey": "XIUROWKZWPIAIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3", "smiles": "CCOP(=S)(OCC)OP(=S)(OCC)OCC"}, {"compound_id": 3213659, "pref_name": "THIODICARBONIC ACID ((HO)C(O)SC(S)(OH)), 1-ETHYL 3-(2-METHYLPROPYL) ESTER", "inchikey": "BKXGELUBLYVYQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3S2/c1-4-10-7(9)13-8(12)11-5-6(2)3/h6H,4-5H2,1-3H3", "smiles": "CCOC(=O)SC(=S)OCC(C)C"}, {"compound_id": 2127521, "pref_name": "NERATINIB", "inchikey": "JWNPDZNEKVCWMY-VQHVLOKHSA-N", "inchi": "InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C"}, {"compound_id": 2126591, "pref_name": "ENILURACIL", "inchikey": "JOZGNYDSEBIJDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)", "smiles": "C#Cc1c[nH]c(=O)[nH]c1=O"}, {"compound_id": 3446841, "pref_name": "GALANGUSTIN", "inchikey": "MRQSJFKGZKPPNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)14-8-12(19)15-11(18)7-13(20)16(22-2)17(15)23-14/h3-8,18,20H,1-2H3", "smiles": "COc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(OC)c3O2"}, {"compound_id": 3200631, "pref_name": "5-AMINO-4-HYDROXYBENZENE-1,3-DISULPHONIC ACID", "inchikey": "HTYRTGGIOAMLRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO7S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,8H,7H2,(H,9,10,11)(H,12,13,14)", "smiles": "Nc1c(O)c(cc(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3217142, "pref_name": "3A,4,7,7A-TETRAHYDRO-5-METHYL-1,3-ISOBENZOFURANDIONE", "inchikey": "OEMSKMUAMXLNKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2,6-7H,3-4H2,1H3", "smiles": "CC1=CCC2C(C1)C(=O)OC2=O"}, {"compound_id": 3201224, "pref_name": "5'-(DIMETHYLAMINO)-2'-HYDROXYCHALCONE HYDROCHLORIDE", "inchikey": "BZLMAJBVRRXFGP-VRTOBVRTSA-N", "inchi": "InChI=1/C17H17NO2.ClH/c1-18(2)14-9-11-17(20)15(12-14)16(19)10-8-13-6-4-3-5-7-13;/h3-12,20H,1-2H3;1H", "smiles": "Cl.O=C(C=CC=1C=CC=CC1)C2=CC(=CC=C2O)N(C)C"}, {"compound_id": 3249278, "pref_name": "CARBAMIC ACID, BUTYL ESTER", "inchikey": "SKKTUOZKZKCGTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H2,6,7)", "smiles": "CCCCOC(=O)N"}, {"compound_id": 3197433, "pref_name": "(PROP-2-YNYLOXY)BENZENE", "inchikey": "AIQRJSXKXVZCJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2", "smiles": "C#CCOc1ccccc1"}, {"compound_id": 3253737, "pref_name": "BUTYL 4-DIMETHYLAMINOBENZOATE", "inchikey": "FOYJYXHISWUSDL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19NO2/c1-4-5-10-16-13(15)11-6-8-12(9-7-11)14(2)3/h6-9H,4-5,10H2,1-3H3", "smiles": "O=C(OCCCC)C1=CC=C(C=C1)N(C)C"}, {"compound_id": 3258837, "pref_name": "2-CHLORO-4-METHYLQUINOLINE", "inchikey": "PFEIMKNQOIFKSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClN/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3", "smiles": "Cc1c2ccccc2nc(Cl)c1"}, {"compound_id": 3251258, "pref_name": "VINYLBITAL", "inchikey": "KGKJZEKQJQQOTD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)", "smiles": "O=C1NC(=O)C(C=C)(C(=O)N1)C(C)CCC"}, {"compound_id": 3247436, "pref_name": "2,4-DIMETHOXYAMPHETAMINE", "inchikey": "DQWOZMUBHQPFFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)7-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3", "smiles": "CC(CC1=C(C=C(C=C1)OC)OC)N"}, {"compound_id": 3237530, "pref_name": "NAPHTHO[1,2-D]THIAZOLE, 2-METHYL-", "inchikey": "OUXMJRMYZCEVKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NS/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3", "smiles": "CC1=NC2=C(S1)C=CC1=CC=CC=C21"}, {"compound_id": 3454440, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-3-ETHYLPENT-2-ENAMIDE", "inchikey": "GOVFQCDSTVKPLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2O/c1-4-12(5-2)15(10-18)16(20)19-11(3)13-6-8-14(17)9-7-13/h6-9,11H,4-5H2,1-3H3,(H,19,20)", "smiles": "CCC(=C(C#N)C(=O)NC(C)c1ccc(Cl)cc1)CC"}, {"compound_id": 3196818, "pref_name": "2-(PROPAN-2-YL)-1,3-DIOXANE-5-CARBOXYLIC ACID", "inchikey": "LAMFNZWIXHJCMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-5(2)8-11-3-6(4-12-8)7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)", "smiles": "CC(C)C1OCC(CO1)C(O)=O"}, {"compound_id": 3201034, "pref_name": "CARBONIC ACID, ETHYL METHYL ESTER", "inchikey": "JBTWLSYIZRCDFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c1-3-7-4(5)6-2/h3H2,1-2H3", "smiles": "CCOC(=O)OC"}, {"compound_id": 3216275, "pref_name": "6H-DIBENZO[C,E][1,2]OXAPHOSPHININ-6-OLATE 6-OXIDE", "inchikey": "YTLIXUAGIGBJAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9O3P/c13-16(14)12-8-4-2-6-10(12)9-5-1-3-7-11(9)15-16/h1-8H,(H,13,14)", "smiles": "OP1(=O)Oc2ccccc2-c2ccccc12"}, {"compound_id": 3203215, "pref_name": "CAMP", "inchikey": "IVOMOUWHDPKRLL-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1", "smiles": "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O"}, {"compound_id": 3243382, "pref_name": "SULCOTRIONE", "inchikey": "PQTBTIFWAXVEPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl"}, {"compound_id": 3225896, "pref_name": "METHYL 1-BENZYL-4-(PHENYLAMINO)PIPERIDINE-4-CARBOXYLATE", "inchikey": "NPNNCHCGYDKUTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O2/c1-24-19(23)20(21-18-10-6-3-7-11-18)12-14-22(15-13-20)16-17-8-4-2-5-9-17/h2-11,21H,12-16H2,1H3", "smiles": "COC(=O)C1(CCN(Cc2ccccc2)CC1)Nc1ccccc1"}, {"compound_id": 3239325, "pref_name": "OXYACANTHINE", "inchikey": "HGNHIFJNOKGSKI-WDYNHAJCSA-N", "inchi": "InChI=1/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3", "smiles": "OC1=CC=C2C=C1OC3=CC=C(C=C3)CC4C5=C(OC=6C=C7C(=CC6OC)CCN(C)C7C2)C(OC)=C(OC)C=C5CCN4C"}, {"compound_id": 2123043, "pref_name": "ARIPIPRAZOLE LAUROXIL", "inchikey": "DDINXHAORAAYAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21"}, {"compound_id": 3253652, "pref_name": "GLYCOURSODEOXYCHOLIC ACID", "inchikey": "GHCZAUBVMUEKKP-XROMFQGDSA-N", "inchi": "InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1", "smiles": "O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C"}, {"compound_id": 3428218, "pref_name": "5-FLUOROISATIN", "inchikey": "GKODDAXOSGGARJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)", "smiles": "Fc1ccc2NC(=O)C(=O)c2c1"}, {"compound_id": 3242556, "pref_name": "SODIUM 5-[(4-AMINO-5-HYDROXY-O-TOLYL)AZO]-2-CHLOROBENZENESULPHONATE", "inchikey": "UPGFSXRNCUHGBM-UHFFFAOYSA-M", "inchi": "InChI=1/C13H12ClN3O4S.Na/c1-7-4-10(15)12(18)6-11(7)17-16-8-2-3-9(14)13(5-8)22(19,20)21;/h2-6,18H,15H2,1H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(N=NC2=CC(O)=C(N)C=C2C)=CC=C1Cl"}, {"compound_id": 2318579, "pref_name": "OCTOCRYLENE", "inchikey": "FMJSMJQBSVNSBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1"}, {"compound_id": 3448297, "pref_name": "2-(2,4-DICHLORO-5-FLUOROPHENYL)-5-((2,4-DICHLOROPHENOXY)METHYL)-1,3,4-OXADIAZOLE", "inchikey": "VNYNHLCYQZGXQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7Cl4FN2O2/c16-7-1-2-13(11(19)3-7)23-6-14-21-22-15(24-14)8-4-12(20)10(18)5-9(8)17/h1-5H,6H2", "smiles": "Fc1cc(c(Cl)cc1Cl)c2oc(COc3ccc(Cl)cc3Cl)nn2"}, {"compound_id": 3205839, "pref_name": "2-FLUORO-6-(TRIFLUOROMETHYL)PYRIDINE", "inchikey": "IZOIOCQPMHHDHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3F4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H", "smiles": "Fc1cccc(n1)C(F)(F)F"}, {"compound_id": 3240448, "pref_name": "DIPHENYL[2-(TRIETHOXYSILYL)ETHYL]PHOSPHINE", "inchikey": "HLXCYTXLQJWQFG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H29O3PSi/c1-4-21-25(22-5-2,23-6-3)18-17-24(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16H,4-6,17-18H2,1-3H3", "smiles": "O(CC)[Si](OCC)(OCC)CCP(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3229777, "pref_name": "TRI-O-CRESYL PHOSPHATE", "inchikey": "YSMRWXYRXBRSND-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3", "smiles": "Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C"}, {"compound_id": 3446639, "pref_name": "2,2-DICHLORO-1-METHYL-N-(5-METHYL-1,3,4-THIADIAZOL-2-YL)CYCLOPROPANECARBOXAMIDE", "inchikey": "HTFKJPXJTQUKQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Cl2N3OS/c1-4-12-13-6(15-4)11-5(14)7(2)3-8(7,9)10/h3H2,1-2H3,(H,11,13,14)", "smiles": "Cc1nnc(NC(=O)C2(C)CC2(Cl)Cl)s1"}, {"compound_id": 3457092, "pref_name": "2-(4-CHLOROPHENYL)-5-(DIETHYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "VDJRWHXCIBPQPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN2S2/c1-3-18(4-2)14-9-19-15(11-17,20-10-14)12-5-7-13(16)8-6-12/h5-8,14H,3-4,9-10H2,1-2H3", "smiles": "CCN(CC)C1CSC(SC1)(C#N)c2ccc(Cl)cc2"}, {"compound_id": 3235215, "pref_name": "GRAYANOTOXANE-3,5,6,7,10,14,16-HEPTOL", "inchikey": "HRJZZHMMTOORSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O7/c1-16(2)12(21)7-11-18(4,26)10-6-5-9-13(22)19(10,8-17(9,3)25)14(23)15(24)20(11,16)27/h9-15,21-27H,5-8H2,1-4H3", "smiles": "C[C@]1(C[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]([C@@H]4C[C@@H](C([C@]4([C@@H]([C@H]3O)O)O)(C)C)O)(C)O)O"}, {"compound_id": 3211838, "pref_name": "2,2,6,6-TETRACHLOROCYCLOHEXYL ACETATE", "inchikey": "QCHLSEMLIFZQLY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10Cl4O2/c1-5(13)14-6-7(9,10)3-2-4-8(6,11)12/h6H,2-4H2,1H3", "smiles": "O=C(OC1C(Cl)(Cl)CCCC1(Cl)Cl)C"}, {"compound_id": 3235738, "pref_name": "SODIUM 3-[[4-[(2-METHOXY-5-METHYLPHENYL)AZO]-1-NAPHTHYL]AZO]BENZENESULPHONATE", "inchikey": "UFKGCAHCBCVYJV-UHFFFAOYSA-M", "inchi": "InChI=1/C24H20N4O4S.Na/c1-16-10-13-24(32-2)23(14-16)28-27-22-12-11-21(19-8-3-4-9-20(19)22)26-25-17-6-5-7-18(15-17)33(29,30)31;/h3-15H,1-2H3,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC3=CC(=CC=C3OC)C)C=4C=CC=CC24)C1"}, {"compound_id": 3247606, "pref_name": "METHYL 5-CHLORO-O-ANISATE", "inchikey": "HPTHYBXMNNGQEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO3/c1-12-8-4-3-6(10)5-7(8)9(11)13-2/h3-5H,1-2H3", "smiles": "COC(=O)c1cc(Cl)ccc1OC"}, {"compound_id": 3214121, "pref_name": "2,5-DICHLOROBENZYL CHLORIDE", "inchikey": "OMZINLIPPVNUOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2", "smiles": "ClCc1c(Cl)ccc(Cl)c1"}, {"compound_id": 3210692, "pref_name": "4-DODECYL-3-SULPHONATOBENZENEDIAZONIUM", "inchikey": "UVAVRRTWWLTJOO-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(20-19)15-18(16)24(21,22)23/h13-15H,2-12H2,1H3", "smiles": "N#[N+]C1=CC=C(C(=C1)S(=O)(=O)[O-])CCCCCCCCCCCC"}, {"compound_id": 3449126, "pref_name": "CINNAMYL PHENYLTHIOMETHYLCARBAMATE", "inchikey": "NHBFHVHXCCTXPK-JXMROGBWSA-N", "inchi": "InChI=1S/C17H17NO2S/c19-17(18-14-21-16-11-5-2-6-12-16)20-13-7-10-15-8-3-1-4-9-15/h1-12H,13-14H2,(H,18,19)/b10-7+", "smiles": "O=C(NCSc1ccccc1)OC\\C=C\\c2ccccc2"}, {"compound_id": 3447392, "pref_name": "2-BENZYLAMINO-4-ETHYL-6-METHYL-1,3,5-TRIAZINE ", "inchikey": "PWJTXTFIQSXYSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4/c1-3-12-15-10(2)16-13(17-12)14-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,14,15,16,17)", "smiles": "CCc1nc(C)nc(NCc2ccccc2)n1"}, {"compound_id": 3240243, "pref_name": "1-((1-HYDROPEROXYMETHYLCYCLOHEXYL)DIOXY)METHYLCYCLOHEXAN-1-OL", "inchikey": "PVLRGQZYXRZWFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O5/c15-13(7-3-1-4-8-13)11-18-19-14(12-17-16)9-5-2-6-10-14/h15-16H,1-12H2", "smiles": "OOCC1(CCCCC1)OOCC1(O)CCCCC1"}, {"compound_id": 3260857, "pref_name": "PROPANOIC ACID, 3-MERCAPTO-, TRIDECYL ESTER", "inchikey": "MJNLAPRQQJZBQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(17)13-15-19/h19H,2-15H2,1H3", "smiles": "CCCCCCCCCCCCCOC(=O)CCS"}, {"compound_id": 3210206, "pref_name": "6-PHENOXYNICOTINIC ACID", "inchikey": "GFEUNYLQJDQNAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO3/c14-12(15)9-6-7-11(13-8-9)16-10-4-2-1-3-5-10/h1-8H,(H,14,15)", "smiles": "C1=CC=C(C=C1)OC2=NC=C(C=C2)C(=O)O"}, {"compound_id": 3441270, "pref_name": "3-(ALLYLOXY)-2-(5-(ALLYLOXY)-4-CHLORO-2-FLUOROPHENYL)-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "WWQZMPJWEOBPBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClFNO3/c1-3-9-25-18-12-17(16(22)11-15(18)21)23-19(24)13-7-5-6-8-14(13)20(23)26-10-4-2/h3-4,11-12,20H,1-2,5-10H2", "smiles": "Fc1cc(Cl)c(OCC=C)cc1N2C(OCC=C)C3=C(CCCC3)C2=O"}, {"compound_id": 3232359, "pref_name": "1,4,5,8-TETRAKIS(PHENYLTHIO)ANTHRAQUINONE", "inchikey": "WLEIVDIWTWFRLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H24O2S4/c39-37-33-29(41-25-13-5-1-6-14-25)21-22-30(42-26-15-7-2-8-16-26)34(33)38(40)36-32(44-28-19-11-4-12-20-28)24-23-31(35(36)37)43-27-17-9-3-10-18-27/h1-24H", "smiles": "O=C1c2c(C(=O)c3c(Sc4ccccc4)ccc(Sc4ccccc4)c13)c(Sc1ccccc1)ccc2Sc1ccccc1"}, {"compound_id": 3225487, "pref_name": "(1R,2S,4R)-BORN-2-YLAMINE", "inchikey": "MDFWXZBEVCOVIO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6,11H2,1-3H3", "smiles": "CC1(C)C2CCC1(C)C(N)C2"}, {"compound_id": 3434519, "pref_name": "N'-TERT-BUTYL-2,4-DIMETHYL-N'-(3-METHYLBENZOYL)-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "VLCTZHVJXYWGLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O3/c1-14-8-7-9-17(12-14)22(27)25(23(4,5)6)24-21(26)18-10-11-20-19(16(18)3)13-15(2)28-20/h7-12,15H,13H2,1-6H3,(H,24,26)", "smiles": "CC1Cc2c(C)c(ccc2O1)C(=O)NN(C(=O)c3cccc(C)c3)C(C)(C)C"}, {"compound_id": 3248826, "pref_name": "AFLATOXIN B1", "inchikey": "OQIQSTLJSLGHID-WNWIJWBNSA-N", "inchi": "InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1", "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1"}, {"compound_id": 3218074, "pref_name": "2-[3-[(4-CHLOROBENZOYL)AMINO]-4-HYDROXYPHENYL]PROPIONIC ACID", "inchikey": "CVXCGRGLUOUZIE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14ClNO4/c1-9(16(21)22)11-4-7-14(19)13(8-11)18-15(20)10-2-5-12(17)6-3-10/h2-9,19H,1H3,(H,18,20)(H,21,22)", "smiles": "O=C(O)C(C1=CC=C(O)C(=C1)NC(=O)C2=CC=C(Cl)C=C2)C"}, {"compound_id": 3231488, "pref_name": "(2-CARBOXYLATOETHYL)-3-((PERFLUORO-11-METHYLDODECYL)-2-HYDROXYPROPYL)AMINOPROPYLDIMETHYLAMMONIUM", "inchikey": "CUFYORGVHPVESH-UHFFFAOYSA-O", "inchi": "InChI=1S/C24H23F27N2O3/c1-53(2,7-4-11(55)56)6-3-5-52-9-10(54)8-12(25,26)14(28,29)16(32,33)18(36,37)20(40,41)22(44,45)21(42,43)19(38,39)17(34,35)15(30,31)13(27,23(46,47)48)24(49,50)51/h10,52,54H,3-9H2,1-2H3/p+1", "smiles": "C[N+](CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)C(F)(F)F)(CCC(O)=O)C"}, {"compound_id": 3444612, "pref_name": "(+/-)1-[1-(2,3-DICHLOROPHENOXY)PROP-2-YL]-4-METHYLPIPERAZINE DIOXALATE", "inchikey": "ZFWYOCRVFJDLFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20Cl2N2O.C2H2O4/c1-11(18-8-6-17(2)7-9-18)10-19-13-5-3-4-12(15)14(13)16;3-1(4)2(5)6/h3-5,11H,6-10H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CC(COc1cccc(Cl)c1Cl)N2CCN(C)CC2.OC(=O)C(=O)O"}, {"compound_id": 3221694, "pref_name": "4-(4-METHOXYBENZYL)PHENOL", "inchikey": "XOTIMSKNZMRPGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2/c1-16-14-8-4-12(5-9-14)10-11-2-6-13(15)7-3-11/h2-9,15H,10H2,1H3", "smiles": "COc1ccc(Cc2ccc(O)cc2)cc1"}, {"compound_id": 3222607, "pref_name": "(2S)-2-AMINO-5-[[(2R)-1-(CARBOXYMETHYLAMINO)-3-[(4-HYDROXY-11-METHOXY-16,18-DIOXO-6,8,19-TRIOXAPENTACYCLO[10.7.0.02,9.03,7.013,17]NONADECA-1,9,11,13(17)-TETRAEN-5-YL)SULFANYL]-1-OXOPROPAN-2-YL]AMINO]-5-OXOPENTANOIC ACID", "inchikey": "LYDBAPNRLUDIAS-YFCNOFAQSA-N", "inchi": "InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20?,21?,26?,27?/m0/s1", "smiles": "COc1cc2c(C3C(C(OC3O2)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O)c2c1c1CCC(=O)c1c(=O)o2"}, {"compound_id": 3204298, "pref_name": "SODIUM 2,4-DICHLORO-3,5-XYLENOLATE", "inchikey": "NMULXDJVOJAUOY-UHFFFAOYSA-M", "inchi": "InChI=1/C8H8Cl2O.Na/c1-4-3-5(2)7(10)8(11)6(4)9;/h3,11H,1-2H3;/q;+1/p-1", "smiles": "Cc1cc(C)c(Cl)c(O[Na])c1Cl"}, {"compound_id": 3224067, "pref_name": "2-ETHYL-5,6-DIHYDRO-3-METHYLPYRAZINE", "inchikey": "KVMUMGRJMXZCMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2/c1-3-7-6(2)8-4-5-9-7/h3-5H2,1-2H3", "smiles": "CCC1=NCCN=C1C"}, {"compound_id": 3243401, "pref_name": "3-[(6-DEOXYHEXOPYRANOSYL)OXY]-5,14,19-TRIHYDROXYCARD-20(22)-ENOLIDE (CONVALLATOXOL)", "inchikey": "UQEKVLJMBGSQGS-TXWZKFBRSA-N", "inchi": "InChI=1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t15?,17-,18+,19?,20?,22+,23?,24?,25+,26+,27-,28-,29-/m0/s1", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O)O"}, {"compound_id": 3251328, "pref_name": "1-[(5,7-DICHLORO-1,9-DIHYDRO-2-METHYL-9-OXOPYRAZOLO[5,1-B]QUINAZOLIN-3-YL)AZO]ANTHRAQUINONE", "inchikey": "OOWAWKKKXJSMTD-UHFFFAOYSA-N", "inchi": "InChI=1/C25H13Cl2N5O3/c1-11-20(24-28-21-16(25(35)32(24)31-11)9-12(26)10-17(21)27)30-29-18-8-4-7-15-19(18)23(34)14-6-3-2-5-13(14)22(15)33/h2-10,31H,1H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(N=NC=4C5=NC=6C(Cl)=CC(Cl)=CC6C(=O)N5NC4C)=CC=CC13"}, {"compound_id": 3238498, "pref_name": "3-ACETYL-3-CHLORODIHYDROFURAN-2(3H)-ONE", "inchikey": "CYCRRRIREKXQTK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7ClO3/c1-4(8)6(7)2-3-10-5(6)9/h2-3H2,1H3", "smiles": "O=C1OCCC1(Cl)C(=O)C"}, {"compound_id": 3198966, "pref_name": "CYANAMIDE, (HYDROXYMETHYL)-", "inchikey": "OQLIEEINQMPPMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4N2O/c3-1-4-2-5/h4-5H,2H2", "smiles": "OCNC#N"}, {"compound_id": 3223333, "pref_name": "11,13-DIHYDROHELENALIN TIGLATE (MICROHELENIN C)", "inchikey": "KUPPZVXLWANEJJ-YFVRYKHXSA-N", "inchi": "InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6+/t11-,12+,13+,14-,16-,17+,20+/m1/s1", "smiles": "C/C=C(C)/C(=O)O[C@H]1[C@@H]2[C@@H](C(=O)O[C@@H]2C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)C"}, {"compound_id": 3453134, "pref_name": "2-BROMO-N-[2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXO-1,3-THIAZOLIDIN-3-YL]-5-METHOXYBENZAMIDE", "inchikey": "UQDRFOZJGWYTTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17BrN2O5S/c1-25-11-4-5-13(19)12(8-11)17(24)20-21-16(23)9-27-18(21)10-3-6-14(22)15(7-10)26-2/h3-8,18,22H,9H2,1-2H3,(H,20,24)", "smiles": "COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)c3ccc(O)c(OC)c3"}, {"compound_id": 2323916, "pref_name": "THIORIDAZINE", "inchikey": "KLBQZWRITKRQQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3", "smiles": "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2"}, {"compound_id": 3234621, "pref_name": "BENZENEMETHANOL, 3-AMINO- (9CI)", "inchikey": "OJZQOQNSUZLSMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5,8H2", "smiles": "Nc1cccc(CO)c1"}, {"compound_id": 3247612, "pref_name": "N,N-DIMETHYL-4-(2-PYRIDYLAZO)ANILINE", "inchikey": "IOJNPSPGHUEJAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14N4/c1-17(2)12-8-6-11(7-9-12)15-16-13-5-3-4-10-14-13/h3-10H,1-2H3", "smiles": "N(=NC1=CC=C(C=C1)N(C)C)C2=NC=CC=C2"}, {"compound_id": 3217859, "pref_name": "N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-[ETHYL(2-PHENOXYETHYL)AMINO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "JBPPICPDUHMIPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H25BrN6O7/c1-4-30(10-11-39-18-8-6-5-7-9-18)22-14-20(27-16(2)33)21(15-24(22)38-3)28-29-25-19(26)12-17(31(34)35)13-23(25)32(36)37/h5-9,12-15H,4,10-11H2,1-3H3,(H,27,33)", "smiles": "O=C(NC=1C=C(C(OC)=CC1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CC)CCOC=3C=CC=CC3)C"}, {"compound_id": 3446822, "pref_name": "3BETA-HYDROXY-CYPERONE", "inchikey": "APWLDLGOYJHNIK-SNPRPXQTSA-N", "inchi": "InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12,14,16H,1,5-9H2,2-4H3/t12-,14+,15+/m1/s1", "smiles": "CC(=C)[C@@H]1CC[C@@]2(C)CC[C@H](O)C(=C2C1)C"}, {"compound_id": 2133711, "pref_name": "LEVOBUPIVACAINE", "inchikey": "LEBVLXFERQHONN-INIZCTEOSA-N", "inchi": "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1", "smiles": "CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C"}, {"compound_id": 3439214, "pref_name": "3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-2-PHENYL-5-(4-PYRIDIN-2-YL-PIPERAZIN-1-YLMETHYL)-THIAZOLIDIN-4-ONE", "inchikey": "XUEBXQWSAJBKJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H39N9O4S/c1-26-23-35(50)53-32-24-30(16-17-31(26)32)52-40-44-38(43-39(45-40)46(2)3)42-28-12-14-29(15-13-28)49-36(51)33(54-37(49)27-9-5-4-6-10-27)25-47-19-21-48(22-20-47)34-11-7-8-18-41-34/h4-18,23-24,33,37H,19-22,25H2,1-3H3,(H,42,43,44,45)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SC(CN4CCN(CC4)c5ccccn5)C3=O)c6ccccc6)nc(Oc7ccc8C(=CC(=O)Oc8c7)C)n1"}, {"compound_id": 3433330, "pref_name": "6-(3-FLUOROPHENYL)-3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "DFGVAJGZOJZOTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9FN6S2/c1-6-9(21-18-14-6)10-15-16-12-19(10)17-11(20-12)7-3-2-4-8(13)5-7/h2-5,12,16H,1H3", "smiles": "Cc1nnsc1C2=NNC3SC(=NN23)c4cccc(F)c4"}, {"compound_id": 3452255, "pref_name": "1-(2-((6,8-DIFLUOROQUINOLIN-4-YL)AMINO)ETHYL)-3-(4-(TRIFLUOROMETHYL)PHENYL)UREA", "inchikey": "JUGWVNKQLRASNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F5N4O/c20-12-9-14-16(5-6-26-17(14)15(21)10-12)25-7-8-27-18(29)28-13-3-1-11(2-4-13)19(22,23)24/h1-6,9-10H,7-8H2,(H,25,26)(H2,27,28,29)", "smiles": "Fc1cc(F)c2nccc(NCCNC(=O)Nc3ccc(cc3)C(F)(F)F)c2c1"}, {"compound_id": 3198581, "pref_name": "METHANONE, (3,4-DIHYDROXYPHENYL)PHENYL-", "inchikey": "ARWCZKJISXFBGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,14-15H", "smiles": "Oc1ccc(cc1O)C(=O)c1ccccc1"}, {"compound_id": 3449813, "pref_name": "(-)-(S)-1-(4-FLUORO-2-METHYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "BEBCORYYWIJLTJ-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H17FN2O/c1-11-10-14(17)8-9-15(11)19-16(20)18-12(2)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H2,18,19,20)/t12-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccc(F)cc1C)c2ccccc2"}, {"compound_id": 3251804, "pref_name": "BENZENEACETIC ACID, 2,4-DINITRO-, ETHYL ESTER", "inchikey": "GLXVIYXAYZPDSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O6/c1-2-18-10(13)5-7-3-4-8(11(14)15)6-9(7)12(16)17/h3-4,6H,2,5H2,1H3", "smiles": "CCOC(=O)Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3238242, "pref_name": "DISODIUM 6-AMINO-5-[(4-CHLORO-5-METHYL-2-SULPHONATOPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "NFIIQFKPWXHXDI-UHFFFAOYSA-L", "inchi": "InChI=1/C17H14ClN3O7S2.2Na/c1-8-4-13(15(7-11(8)18)30(26,27)28)20-21-17-12(19)3-2-9-5-10(29(23,24)25)6-14(22)16(9)17;;/h2-7,22H,19H2,1H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC3=CC(=C(Cl)C=C3S(=O)(=O)[O-])C)=C1"}, {"compound_id": 3446970, "pref_name": "5-(NAPHTHALEN-2-YL)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "LQEGQLIUHNPMMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2OS/c16-12-14-13-11(15-12)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,14,16)", "smiles": "Sc1oc(nn1)c2ccc3ccccc3c2"}, {"compound_id": 3446539, "pref_name": "3-CHLORO-N-(2,6-DINITRO-3-PROPOXY-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "JKACQCORJBEAJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClF6N4O5/c1-2-3-32-13-8(16(21,22)23)5-10(26(28)29)11(12(13)27(30)31)25-14-9(17)4-7(6-24-14)15(18,19)20/h4-6H,2-3H2,1H3,(H,24,25)", "smiles": "CCCOc1c(c(Nc2ncc(cc2Cl)C(F)(F)F)c(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3430935, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)CYCLOPENTANECARBOXAMIDE", "inchikey": "FWOAOVBHYIZBNZ-IRLDBZIGSA-N", "inchi": "InChI=1S/C24H32F6N2O2/c1-15(2)22(6-3-20(12-22)31-13-16-4-7-34-8-5-16)21(33)32-14-17-9-18(23(25,26)27)11-19(10-17)24(28,29)30/h9-11,15-16,20,31H,3-8,12-14H2,1-2H3,(H,32,33)/t20-,22+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NCC2CCOCC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3252782, "pref_name": "4-HEPTYLPHENOL", "inchikey": "KNDDEFBFJLKPFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3", "smiles": "CCCCCCCC1=CC=C(C=C1)O"}, {"compound_id": 3448105, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-1-METHYL-3-(2,2,2-TRIFLUOROETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WZBWJXZNYCKHFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClF3N3O/c1-17(2,3)12-7-5-11(6-8-12)10-23-16(26)15-14(19)13(24-25(15)4)9-18(20,21)22/h5-8H,9-10H2,1-4H3,(H,23,26)", "smiles": "Cn1nc(CC(F)(F)F)c(Cl)c1C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3450724, "pref_name": "4,5-DIHYDRO-6-PHENYL-4-P-TOLYL-2H-INDAZOL-3-OL", "inchikey": "ULMKRNZKXWBCOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O/c1-13-7-9-15(10-8-13)17-11-16(14-5-3-2-4-6-14)12-18-19(17)20(23)22-21-18/h2-10,12,17H,11H2,1H3,(H2,21,22,23)", "smiles": "Cc1ccc(cc1)C2CC(=Cc3n[nH]c(O)c23)c4ccccc4"}, {"compound_id": 3439152, "pref_name": "4-[4-PHENYLAMINO-6-(4-PYRIMIDIN-2-YL-PIPERAZINE-1-YL)-[1,3,5]TRIAZINE-2-YLOXY]-CHROMEN-2-ONE", "inchikey": "RYQAGKQQFSXNNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N8O3/c35-22-17-21(19-9-4-5-10-20(19)36-22)37-26-31-23(29-18-7-2-1-3-8-18)30-25(32-26)34-15-13-33(14-16-34)24-27-11-6-12-28-24/h1-12,17H,13-16H2,(H,29,30,31,32)", "smiles": "O=C1Oc2ccccc2C(=C1)Oc3nc(Nc4ccccc4)nc(n3)N5CCN(CC5)c6ncccn6"}, {"compound_id": 3258002, "pref_name": "7-CHLORO-3-METHYL-1-BENZOTHIOPHENE", "inchikey": "PIURQZBTTSWWOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5H,1H3", "smiles": "Cc1csc2c(Cl)cccc12"}, {"compound_id": 3199594, "pref_name": "BUTANOIC ACID, 2,2-BIS(HYDROXYMETHYL)-", "inchikey": "JVYDLYGCSIHCMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)", "smiles": "CCC(CO)(CO)C(O)=O"}, {"compound_id": 3245296, "pref_name": "N-[3-(DIMETHYLAMINO)-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "BYTLIWBFWDAYAE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16N2O2/c1-8(14)12-9-5-6-11(15-4)10(7-9)13(2)3/h5-7H,1-4H3,(H,12,14)", "smiles": "O=C(NC1=CC=C(OC)C(=C1)N(C)C)C"}, {"compound_id": 3245239, "pref_name": "1,2-DICHLORO-4-(ISOPROPYL)-5-NITROBENZENE", "inchikey": "NCFFZVFAYMAFIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2NO2/c1-5(2)6-3-7(10)8(11)4-9(6)12(13)14/h3-5H,1-2H3", "smiles": "CC(C)c1cc(Cl)c(Cl)cc1[N+](=O)[O-]"}, {"compound_id": 3233822, "pref_name": "[1S-(1A,3\u00df,5A)]-6,6-DIMETHYL-2-METHYLENEBICYCLO[3.1.1]HEPTAN-3-OL", "inchikey": "LCYXQUJDODZYIJ-YIZRAAEISA-N", "inchi": "InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9-/m0/s1", "smiles": "CC1(C)[C@@H]2C[C@H](O)C(=C)[C@H]1C2"}, {"compound_id": 3447452, "pref_name": "(+/-)-2-NITROMETHYLENE-1-{(TETRAHYDRO-3-FURYL)METHYL}-IMIDAZOLIDINE", "inchikey": "USBJYLHYTKDMRS-RMKNXTFCSA-N", "inchi": "InChI=1S/C9H15N3O3/c13-12(14)6-9-10-2-3-11(9)5-8-1-4-15-7-8/h6,8,10H,1-5,7H2/b9-6+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1CC2CCOC2"}, {"compound_id": 3204724, "pref_name": "2,3-DIHYDROXYPROPYL HEXANOATE", "inchikey": "RRZWKUGIZRDCPB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O4/c1-2-3-4-5-9(12)13-7-8(11)6-10/h8,10-11H,2-7H2,1H3", "smiles": "O=C(OCC(O)CO)CCCCC"}, {"compound_id": 3438304, "pref_name": "4-(5-(FURAN-2-YL)-4H-[1,2,4]TRIAZOL-3-YLMETHOXY)-2HCHROMEN-2-ONE", "inchikey": "ZICGNSVHSKBQQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3O4/c20-15-8-13(10-4-1-2-5-11(10)23-15)22-9-14-17-16(19-18-14)12-6-3-7-21-12/h1-8H,9H2,(H,17,18,19)", "smiles": "O=C1Oc2ccccc2C(=C1)OCc3nnc([nH]3)c4occc4"}, {"compound_id": 3432107, "pref_name": "(Z)-PIPLARTINE", "inchikey": "VABYUUZNAVQNPG-FPLPWBNLSA-N", "inchi": "InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7-", "smiles": "COc1cc(\\C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC"}, {"compound_id": 3201748, "pref_name": "PROPETANDROL", "inchikey": "ODOMHABFTBNARE-LNHYMDRVSA-N", "inchi": "InChI=1S/C23H36O3/c1-4-21(24)26-16-7-9-17-15(14-16)6-8-19-18(17)10-12-22(3)20(19)11-13-23(22,25)5-2/h14,16-20,25H,4-13H2,1-3H3/t16?,17?,18?,19?,20?,22?,23-/m0/s1", "smiles": "CCC(=O)OC1CCC2C3CCC4(C)C(CC[C@@]4(O)CC)C3CCC2=C1"}, {"compound_id": 2324571, "pref_name": "VEVORISERTIB", "inchikey": "NZDSLYATTDIDPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H38N8O/c1-23(44)41(2)26-15-20-42(21-16-26)28-7-3-6-24(22-28)30-13-14-31-34(39-30)43(33(40-31)29-8-4-19-38-32(29)36)27-11-9-25(10-12-27)35(37)17-5-18-35/h3-4,6-14,19,22,26H,5,15-18,20-21,37H2,1-2H3,(H2,36,38)", "smiles": "CC(=O)N(C)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1"}, {"compound_id": 3448452, "pref_name": "ETHYL ISOPROPYL(METHYL(4-NITROPHENOXY)PHOSPHOROTHIOYL)CARBAMATE", "inchikey": "JPICRJVXFQQPTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N2O5PS/c1-5-19-13(16)14(10(2)3)21(4,22)20-12-8-6-11(7-9-12)15(17)18/h6-10H,5H2,1-4H3", "smiles": "CCOC(=O)N(C(C)C)P(=S)(C)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3455170, "pref_name": "BUTYL-(6-ISOPROPYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-AMINE", "inchikey": "FTPDPRKWQOJWCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22NO2PS/c1-4-5-8-15-18(19)16-10-13-9-12(11(2)3)6-7-14(13)17-18/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,15,19)", "smiles": "CCCCNP1(=S)OCc2cc(ccc2O1)C(C)C"}, {"compound_id": 3210742, "pref_name": "C9 ALCOHOL, PREDOMINATELY LINEAR, 2 EO", "inchikey": "JKGHDEKVMRQWJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O3/c1-2-3-4-5-6-7-8-10-15-12-13-16-11-9-14/h14H,2-13H2,1H3", "smiles": "OCCOCCOCCCCCCCCC"}, {"compound_id": 2324361, "pref_name": "VERAPAMIL HYDROCHLORIDE", "inchikey": "DOQPXTMNIUCOSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H", "smiles": "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl"}, {"compound_id": 3214196, "pref_name": "5-AMINO-2-PROPYLPHENOL", "inchikey": "OBSVPCXXFVMJDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-2-3-7-4-5-8(10)6-9(7)11/h4-6,11H,2-3,10H2,1H3", "smiles": "CCCc1c(O)cc(N)cc1"}, {"compound_id": 3224645, "pref_name": "2-METHYLQUINOLIN-4-OL", "inchikey": "NWINIEGDLHHNLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12)", "smiles": "Cc1cc(=O)c2ccccc2[nH]1"}, {"compound_id": 3439130, "pref_name": "N-{5-[(2-METHOXYPHENYL)METHYLENE]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}CARBOXAMIDE", "inchikey": "RTEPVMHZZHCCHX-XSVYLIDLSA-N", "inchi": "InChI=1S/C39H30N4O5S/c1-24-11-13-25(14-12-24)35-40-32-9-5-4-8-31(32)37(46)42(35)29-19-15-26(16-20-29)36(45)41-43-38(47)34(23-28-7-3-6-10-33(28)48-2)49-39(43)27-17-21-30(44)22-18-27/h3-23,39,44H,1-2H3,(H,41,45)/b34-23-", "smiles": "COc1ccccc1\\C=C\\2/SC(N(NC(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccc(C)cc6)C2=O)c7ccc(O)cc7"}, {"compound_id": 3218169, "pref_name": "BENZENESULFONIC ACID, OXYBIS[METHYL-, SODIUM SALT (1:2)", "inchikey": "VGRKMGBGMTUWFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O7S2/c1-9-3-11(7-13(5-9)22(15,16)17)21-12-4-10(2)6-14(8-12)23(18,19)20/h3-8H,1-2H3,(H,15,16,17)(H,18,19,20)", "smiles": "Cc1cc(Oc2cc(C)cc(c2)S(O)(=O)=O)cc(c1)S(O)(=O)=O"}, {"compound_id": 3234812, "pref_name": "POLYPENTADIENE", "inchikey": "WUIMWJCNNGNEKX-ZINOOOSVSA-N", "inchi": "InChI=1S/C28H33NO9/c1-5-28(35)11-18(38-19-10-16(29-3)23(30)12(2)37-19)14-9-15-21(26(33)22(14)27(28)34)24(31)13-7-6-8-17(36-4)20(13)25(15)32/h6-9,12,16,18-19,23,27,29-30,33-35H,5,10-11H2,1-4H3/t12-,16-,18-,19-,23+,27?,28+/m0/s1", "smiles": "CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](NC)[C@H](O)[C@H](C)O2)c3cc4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1O"}, {"compound_id": 3229387, "pref_name": "2-METHYLPYRENE", "inchikey": "VIRFPLJXRDHVEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12/c1-11-9-14-7-5-12-3-2-4-13-6-8-15(10-11)17(14)16(12)13/h2-10H,1H3", "smiles": "Cc1cc2c3c(ccc4c3c(cc2)ccc4)c1"}, {"compound_id": 3199141, "pref_name": "HYDROXYLYSINE", "inchikey": "YSMODUONRAFBET-UHNVWZDZSA-N", "inchi": "InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1", "smiles": "NC[C@H](O)CC[C@H](N)C(O)=O"}, {"compound_id": 3241954, "pref_name": "2,4'-DIMETHYL-2,2'-AZODIVALERONITRILE", "inchikey": "CVLPHLARBKIAPB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20N4/c1-5-6-12(4,9-14)16-15-11(8-13)7-10(2)3/h10-11H,5-7H2,1-4H3", "smiles": "N#CC(N=NC(C#N)(C)CCC)CC(C)C"}, {"compound_id": 3250320, "pref_name": "TRIS(6-TERT-BUTYL-M-TOLYL) PHOSPHITE", "inchikey": "BMHHAKYFQUVKJF-UHFFFAOYSA-N", "inchi": "InChI=1/C33H45O3P/c1-22-13-16-25(31(4,5)6)28(19-22)34-37(35-29-20-23(2)14-17-26(29)32(7,8)9)36-30-21-24(3)15-18-27(30)33(10,11)12/h13-21H,1-12H3", "smiles": "O(C1=CC(=CC=C1C(C)(C)C)C)P(OC2=CC(=CC=C2C(C)(C)C)C)OC3=CC(=CC=C3C(C)(C)C)C"}, {"compound_id": 3428236, "pref_name": "ISONICOTINIC ACID BUTYL ESTER", "inchikey": "UMQFMEMKBWWILL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-3-8-13-10(12)9-4-6-11-7-5-9/h4-7H,2-3,8H2,1H3", "smiles": "CCCCOC(=O)c1ccncc1"}, {"compound_id": 3256203, "pref_name": "NITRILACARB", "inchikey": "FWISWWONCDDGEX-KPKJPENVSA-N", "inchi": "InChI=1S/C9H15N3O2/c1-9(2,5-4-6-10)7-12-14-8(13)11-3/h7H,4-5H2,1-3H3,(H,11,13)/b12-7+", "smiles": "CNC(=O)O/N=C/C(C)(C)CCC#N;CNC(=O)ON=CC(C)(C)CCC#N"}, {"compound_id": 3443975, "pref_name": "TRANS-{[(2R*,4S*)-2-BENZHYDRYL-L,3-DIOXOIAN-4-YL]METHYL}(DIMETHYL)SUIFONIUM PERCHLORATE", "inchikey": "QKVBVXCOSXKABM-JUOYHRLASA-M", "inchi": "InChI=1S/C19H23O2S.ClHO4/c1-22(2)14-17-13-20-19(21-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;2-1(3,4)5/h3-12,17-19H,13-14H2,1-2H3;(H,2,3,4,5)/q+1;/p-1/t17-,19+;/m0./s1", "smiles": "C[S+](C)C[C@@H]1CO[C@H](O1)C(c2ccccc2)c3ccccc3.[O-]Cl(=O)(=O)=O"}, {"compound_id": 3258167, "pref_name": "SODIUM 3-[[(DIETHYLAMINO)THIOXOMETHYL]THIO]PROPANESULPHONATE", "inchikey": "UBZXVBQDYXZHHM-UHFFFAOYSA-M", "inchi": "InChI=1/C8H17NO3S3.Na/c1-3-9(4-2)8(13)14-6-5-7-15(10,11)12;/h3-7H2,1-2H3,(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCSC(=S)N(CC)CC"}, {"compound_id": 3212196, "pref_name": "CIS-4-ANILINO-3-METHYL-1-PHENETHYLPIPERIDINE-4-CARBOXYLIC ACID", "inchikey": "NBELPOLJOOQHKE-LAUBAEHRSA-N", "inchi": "InChI=1/C21H26N2O2/c1-17-16-23(14-12-18-8-4-2-5-9-18)15-13-21(17,20(24)25)22-19-10-6-3-7-11-19/h2-11,17,22H,12-16H2,1H3,(H,24,25)", "smiles": "O=C(O)C1(NC=2C=CC=CC2)CCN(CCC=3C=CC=CC3)CC1C"}, {"compound_id": 3232137, "pref_name": "SODIUM 3-[(2,4-DIAMINOPHENYL)AZO]-4-HYDROXY-5-NITROBENZENESULPHONATE", "inchikey": "BTNKHVPQGWBUCE-UHFFFAOYSA-M", "inchi": "InChI=1/C12H11N5O6S.Na/c13-6-1-2-9(8(14)3-6)15-16-10-4-7(24(21,22)23)5-11(12(10)18)17(19)20;/h1-5,18H,13-14H2,(H,21,22,23);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC(=CC(N=NC2=CC=C(N)C=C2N)=C1O)S(=O)(=O)[O-]"}, {"compound_id": 3205070, "pref_name": "TUBERCULOSTEARIC ACID", "inchikey": "BEOUGZFCUMNGOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)", "smiles": "CCCCCCCCC(C)CCCCCCCCC(O)=O"}, {"compound_id": 3235160, "pref_name": "8-HYDROXY-N-DESMETHYLCLOMIPRAMINE", "inchikey": "HURXSDYLRQSNES-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN2O/c1-20-10-3-11-21-16-4-2-5-18(22)15(16)9-7-13-6-8-14(19)12-17(13)21/h2,4-6,8,12,20,22H,3,7,9-11H2,1H3", "smiles": "CNCCCN1c2cccc(c2CCc2ccc(cc12)Cl)O"}, {"compound_id": 3437928, "pref_name": "N-(4-MORPHOLINOPHENYLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "AXPRMDYKAXLVKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O2S/c1-10(17)14-13(19)15-11-2-4-12(5-3-11)16-6-8-18-9-7-16/h2-5H,6-9H2,1H3,(H2,14,15,17,19)", "smiles": "CC(=O)NC(=S)Nc1ccc(cc1)N2CCOCC2"}, {"compound_id": 3210762, "pref_name": "4-ETHYLCYCLOHEXANONE", "inchikey": "OKSDJGWHKXFVME-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3", "smiles": "CCC1CCC(=O)CC1"}, {"compound_id": 3448618, "pref_name": "RAC-N-((2-(6-CHLOROPYRIDIN-2-YL)OXIRAN-2-YL)METHYL)-N-METHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-SULFONAMIDE", "inchikey": "VHETZTJVIFPRGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O3S/c1-22(12-19(13-25-19)17-7-4-8-18(20)21-17)26(23,24)16-10-9-14-5-2-3-6-15(14)11-16/h4,7-11H,2-3,5-6,12-13H2,1H3", "smiles": "CN(CC1(CO1)c2cccc(Cl)n2)S(=O)(=O)c3ccc4CCCCc4c3"}, {"compound_id": 3246918, "pref_name": "P-(METHYLSULPHONYL)BENZOIC ACID", "inchikey": "AJBWNNKDUMXZLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)", "smiles": "CS(=O)(=O)c1ccc(cc1)C(=O)O"}, {"compound_id": 3194581, "pref_name": "2-[2-(2,4-DIFLUOROPHENYL)PROP-2-EN-1-YL]PROPANE-1,3-DIOL", "inchikey": "WOLIKRXEOQATPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14F2O2/c1-8(4-9(6-15)7-16)11-3-2-10(13)5-12(11)14/h2-3,5,9,15-16H,1,4,6-7H2", "smiles": "OCC(CO)CC(=C)c1ccc(F)cc1F"}, {"compound_id": 3257197, "pref_name": "4-NITROPHENYL N2,N6-BIS[(1,1-DIMETHYLETHOXY)CARBONYL]-L-LYSINATE", "inchikey": "LYUXBTAUKJETMS-KRWDZBQOSA-N", "inchi": "InChI=1/C22H33N3O8/c1-21(2,3)32-19(27)23-14-8-7-9-17(24-20(28)33-22(4,5)6)18(26)31-16-12-10-15(11-13-16)25(29)30/h10-13,17H,7-9,14H2,1-6H3,(H,23,27)(H,24,28)", "smiles": "O=C(OC(C)(C)C)NCCCCC(NC(=O)OC(C)(C)C)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-]"}, {"compound_id": 3212598, "pref_name": "2-CHLORO-N-[2-(1,1-DIMETHYLETHOXY)-2-(4-METHOXYPHENYL)ETHYL]-3,4-DIMETHOXYPHENETHYLAMINE", "inchikey": "PTSDYEWSCSCGLA-UHFFFAOYSA-N", "inchi": "InChI=1/C23H32ClNO4/c1-23(2,3)29-20(16-7-10-18(26-4)11-8-16)15-25-14-13-17-9-12-19(27-5)22(28-6)21(17)24/h7-12,20,25H,13-15H2,1-6H3", "smiles": "ClC1=C(OC)C(OC)=CC=C1CCNCC(OC(C)(C)C)C2=CC=C(OC)C=C2"}, {"compound_id": 3458675, "pref_name": "NAPHTHALIMIDO-2-[(2-THIENO-6-IODO-QUINAZOLIN-4-YL)OXO]ACETAMIDE", "inchikey": "GRFNQIDOLGGQBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H15IN4O4S/c27-15-9-10-19-18(12-15)24(29-23(28-19)20-8-3-11-36-20)35-13-21(32)30-31-25(33)16-6-1-4-14-5-2-7-17(22(14)16)26(31)34/h1-12H,13H2,(H,30,32)", "smiles": "Ic1ccc2nc(nc(OCC(=O)NN3C(=O)c4cccc5cccc(C3=O)c45)c2c1)c6cccs6"}, {"compound_id": 3442246, "pref_name": "N-(4-BROMOPHENYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "NCRLZYKEYDRTGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13BrF3N3/c1-11-9-16(12-3-2-4-13(10-12)18(20,21)22)17(25-24-11)23-15-7-5-14(19)6-8-15/h2-10H,1H3,(H,23,25)", "smiles": "Cc1cc(c(Nc2ccc(Br)cc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 2319060, "pref_name": "VINCAMINE", "inchikey": "RXPRRQLKFXBCSJ-GIVPXCGWSA-N", "inchi": "InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1", "smiles": "CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32"}, {"compound_id": 3219155, "pref_name": "1-AMINO-N-[3-(CYCLOHEXYLMETHYLAMINO)PROPYL]-9,10-DIHYDRO-4-(METHYLAMINO)-9,10-DIOXOANTHRACENE-2-CARBOXAMIDE", "inchikey": "RIGHPYQRHWRUOY-UHFFFAOYSA-N", "inchi": "InChI=1/C26H32N4O3/c1-28-20-14-19(26(33)30-13-7-12-29-15-16-8-3-2-4-9-16)23(27)22-21(20)24(31)17-10-5-6-11-18(17)25(22)32/h5-6,10-11,14,16,28-29H,2-4,7-9,12-13,15,27H2,1H3,(H,30,33)", "smiles": "O=C(NCCCNCC1CCCCC1)C2=CC(NC)=C3C(=O)C=4C=CC=CC4C(=O)C3=C2N"}, {"compound_id": 3223985, "pref_name": "4-AMINOPYRAZOLO(3,4-D)PYRIMIDIN-6-OL", "inchikey": "KTQYLKORCCNJTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5O/c6-3-2-1-7-10-4(2)9-5(11)8-3/h1H,(H4,6,7,8,9,10,11)", "smiles": "Nc1nc(=O)nc2[nH][nH]cc12"}, {"compound_id": 3220567, "pref_name": "4-NITROPHENYL AMINOETHYLUREA", "inchikey": "OJYWOOVHUFSZJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N4O3/c10-9(14)12-6-5-11-7-1-3-8(4-2-7)13(15)16/h1-4,11H,5-6H2,(H3,10,12,14)", "smiles": "NC(=O)NCCNc1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3206125, "pref_name": "TTUNGSTEN TRIOXIDE", "inchikey": "ZNOKGRXACCSDPY-UHFFFAOYSA-N", "inchi": "InChI=1/3O.W/rO3W/c1-4(2)3", "smiles": "O=[W](=O)=O"}, {"compound_id": 3438456, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 2-CHLOROACETATE", "inchikey": "XHQPKRVACXDVNV-OUAUKWLOSA-N", "inchi": "InChI=1S/C12H21ClO2/c1-8(2)10-5-4-9(3)6-11(10)15-12(14)7-13/h8-11H,4-7H2,1-3H3/t9-,10+,11-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCl"}, {"compound_id": 3233105, "pref_name": "2,2'-(METHYLENEBIS(OXYMETHYLENE))BIS(2-ETHYL-1,3-PROPANEDIOL)", "inchikey": "RUGYGRQBRINGQW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28O6/c1-3-12(5-14,6-15)9-18-11-19-10-13(4-2,7-16)8-17/h14-17H,3-11H2,1-2H3", "smiles": "OCC(CO)(COCOCC(CO)(CO)CC)CC"}, {"compound_id": 3248617, "pref_name": "BENZENESULFONYL CHLORIDE, 4-METHOXY-3-NITRO-", "inchikey": "PWYNJONRUFAOFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO5S/c1-14-7-3-2-5(15(8,12)13)4-6(7)9(10)11/h2-4H,1H3", "smiles": "COc1c(cc(cc1)S(=O)(=O)Cl)[N+](=O)[O-]"}, {"compound_id": 3443724, "pref_name": "2-(5-CHLOROBENZO[D]OXAZOL-2-YL)-3-(3,4,5-TRIMETHOXYPHENYL)ACRYLONITRILE", "inchikey": "CLASEPDGJNKJPR-WUXMJOGZSA-N", "inchi": "InChI=1S/C19H15ClN2O4/c1-23-16-7-11(8-17(24-2)18(16)25-3)6-12(10-21)19-22-14-9-13(20)4-5-15(14)26-19/h4-9H,1-3H3/b12-6+", "smiles": "COc1cc(\\C=C(/C#N)\\c2oc3ccc(Cl)cc3n2)cc(OC)c1OC"}, {"compound_id": 3430382, "pref_name": "6-(3-CHLORO-2-FLUOROBENZYL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "NNCDBLPXXVWRGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClFNO3/c18-13-3-1-2-10(15(13)19)6-9-4-5-14-11(7-9)16(21)12(8-20-14)17(22)23/h1-5,7-8H,6H2,(H,20,21)(H,22,23)", "smiles": "OC(=O)C1=CNc2ccc(Cc3cccc(Cl)c3F)cc2C1=O"}, {"compound_id": 3207565, "pref_name": "OCTYL GALLATE", "inchikey": "NRPKURNSADTHLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3", "smiles": "CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O"}, {"compound_id": 3427649, "pref_name": "7-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-7H-PYRANO[3,2-C", "inchikey": "PMUHMVLTTXRCBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H14O8/c29-23-13-7-1-4-10-16(13)33-26(30)20(23)19-21-24(14-8-2-5-11-17(14)34-27(21)31)36-25-15-9-3-6-12-18(15)35-28(32)22(19)25/h1-12,19,29H", "smiles": "OC1=C(C2C3=C(OC4=C2C(=O)Oc5ccccc45)c6ccccc6OC3=O)C(=O)Oc7ccccc17"}, {"compound_id": 3197020, "pref_name": "2-BUTOXY-1-PROPANOL", "inchikey": "WGKZYJXRTIPTCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O2/c1-3-4-5-9-7(2)6-8/h7-8H,3-6H2,1-2H3", "smiles": "CCCCOC(C)CO"}, {"compound_id": 3260496, "pref_name": "ETHYL 4-CARBAMOYL-4-[(4-FLUOROPHENYL)AMINO]PIPERIDINE-1-CARBOXYLATE", "inchikey": "NHHBGEDRHALUPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20FN3O3/c1-2-22-14(21)19-9-7-15(8-10-19,13(17)20)18-12-5-3-11(16)4-6-12/h3-6,18H,2,7-10H2,1H3,(H2,17,20)", "smiles": "O=C(OCC)N1CCC(NC2=CC=C(F)C=C2)(C(=O)N)CC1"}, {"compound_id": 3211975, "pref_name": "(4-METHOXYPHENYL)(4-METHOXYBENZYLIDENE)ACETIC ACID", "inchikey": "DUVDSIWOHRUZCS-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16O4/c1-20-14-7-3-12(4-8-14)11-16(17(18)19)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3,(H,18,19)", "smiles": "O=C(O)C(=CC1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2"}, {"compound_id": 3225557, "pref_name": "L-ISOLEUCINE", "inchikey": "AGPKZVBTJJNPAG-WHFBIAKZSA-N", "inchi": "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1", "smiles": "CC[C@H](C)[C@H](N)C(O)=O"}, {"compound_id": 3219564, "pref_name": "2-(6-METHOXY-2,6-DIMETHYLHEPTYL)-4,4,6-TRIMETHYL-1,3-DIOXANE", "inchikey": "VIAPDHDJLSUQKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34O3/c1-13(9-8-10-16(3,4)18-7)11-15-19-14(2)12-17(5,6)20-15/h13-15H,8-12H2,1-7H3", "smiles": "O(C)C(C)(C)CCCC(C)CC1OC(C)CC(O1)(C)C"}, {"compound_id": 3444405, "pref_name": "3-(2,6,8-TRIHYDROXY-1-(4-HYDROXYPHENYL)-5-OXO-2,5-DIHYDRONAPHTHO[2,1-B]FURAN-2-YL)PROPANOIC ACID", "inchikey": "BQQLBLJEWDRNKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16O8/c22-11-3-1-10(2-4-11)20-19-13-7-12(23)8-14(24)18(13)15(25)9-16(19)29-21(20,28)6-5-17(26)27/h1-4,7-9,22-24,28H,5-6H2,(H,26,27)", "smiles": "OC(=O)CCC1(O)OC2=CC(=O)c3c(O)cc(O)cc3C2=C1c4ccc(O)cc4"}, {"compound_id": 3229513, "pref_name": "DODECANOIC ACID, 1,2-ETHANEDIYL ESTER", "inchikey": "ZVUNTIMPQCQCAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-17-19-21-25(27)29-23-24-30-26(28)22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCC"}, {"compound_id": 3251941, "pref_name": "4-[5-(HYDROXYMETHYL)-3-PHENYL-1,2-OXAZOL-4-YL]BENZENE-1-SULFONAMIDE", "inchikey": "UJSFKTUZOASIPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O4S/c17-23(20,21)13-8-6-11(7-9-13)15-14(10-19)22-18-16(15)12-4-2-1-3-5-12/h1-9,19H,10H2,(H2,17,20,21)", "smiles": "c1ccc(cc1)c1c(c2ccc(cc2)S(=O)(=O)N)c(CO)on1"}, {"compound_id": 3235038, "pref_name": "DIETHYL [1,1-DIMETHYL-2-(4-METHYL-2,5-DIOXOIMIDAZOLIDIN-4-YL)ETHYL]PHOSPHONATE", "inchikey": "LCLFUDOECCRUTI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23N2O5P/c1-6-18-20(17,19-7-2)11(3,4)8-12(5)9(15)13-10(16)14-12/h6-8H2,1-5H3,(H2,13,14,15,16)", "smiles": "O=C1NC(=O)C(N1)(C)CC(C)(C)P(=O)(OCC)OCC"}, {"compound_id": 3234265, "pref_name": "CYCLOHEXANEMETHANOL, 2,4,6-TRIMETHYL-, 1-ACETATE", "inchikey": "OZBOTLMHFMZTGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-8-5-9(2)12(10(3)6-8)7-14-11(4)13/h8-10,12H,5-7H2,1-4H3", "smiles": "CC1CC(C)C(COC(C)=O)C(C)C1"}, {"compound_id": 3249489, "pref_name": "2-CHLORO-1-(CHLOROMETHYL)ETHYL CARBAMATE", "inchikey": "JMNCUXPHXKHBPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Cl2NO2/c5-1-3(2-6)9-4(7)8/h3H,1-2H2,(H2,7,8)", "smiles": "NC(=O)OC(CCl)CCl"}, {"compound_id": 3195982, "pref_name": "1,2-DIMETHYLPROPYL 2-METHYLBUTYRATE", "inchikey": "AVTPHFBHRSGVRP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-6-8(4)10(11)12-9(5)7(2)3/h7-9H,6H2,1-5H3", "smiles": "O=C(OC(C)C(C)C)C(C)CC"}, {"compound_id": 3448025, "pref_name": "2-METHYLBUTANAL", "inchikey": "BYGQBDHUGHBGMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3", "smiles": "CCC(C)C=O"}, {"compound_id": 3427570, "pref_name": "2-ISOPROPOXY-3-(4-((5-P-TOLYL-1,2,4-OXADIAZOL-3-YL)METHOXY)PHENYL)PROPANOIC ACID ", "inchikey": "JQGIWQISSXIVBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O5/c1-14(2)28-19(22(25)26)12-16-6-10-18(11-7-16)27-13-20-23-21(29-24-20)17-8-4-15(3)5-9-17/h4-11,14,19H,12-13H2,1-3H3,(H,25,26)", "smiles": "CC(C)OC(Cc1ccc(OCc2noc(n2)c3ccc(C)cc3)cc1)C(=O)O"}, {"compound_id": 2321054, "pref_name": "SD-0006", "inchikey": "CATQHDWESBRRQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)", "smiles": "O=C(CO)N1CCC(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1"}, {"compound_id": 3450124, "pref_name": "4-(4-(2-ETHYLBUTYL)PHENOXY)BUTAN-2-YL METHYLCARBAMATE", "inchikey": "XXPFMWLCLXVIGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO3/c1-5-15(6-2)13-16-7-9-17(10-8-16)21-12-11-14(3)22-18(20)19-4/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,19,20)", "smiles": "CCC(CC)Cc1ccc(OCCC(C)OC(=O)NC)cc1"}, {"compound_id": 3431447, "pref_name": "2-(7-FLUORO-3-OXO-4-(PROP-2-YNYL)-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)-5-METHYLISOINDOLINE-1,3-DIONE", "inchikey": "MVMWYLQRRYQZNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13FN2O4/c1-3-6-22-16-9-15(14(21)8-17(16)27-10-18(22)24)23-19(25)12-5-4-11(2)7-13(12)20(23)26/h1,4-5,7-9H,6,10H2,2H3", "smiles": "Cc1ccc2C(=O)N(C(=O)c2c1)c3cc4N(CC#C)C(=O)COc4cc3F"}, {"compound_id": 3196723, "pref_name": "5-O-(1-HYDROXY-2-METHYLPROPYL) 3-O-METHYL 2,6-DIMETHYL-4-(2-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "VFKWLFKJWCAALB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O7/c1-10(2)18(23)29-20(25)16-12(4)21-11(3)15(19(24)28-5)17(16)13-8-6-7-9-14(13)22(26)27/h6-10,17-18,21,23H,1-5H3", "smiles": "CC(C)C(O)OC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)OC)C"}, {"compound_id": 3446101, "pref_name": "3,6-DIMETHYL-9-(2-FLUORO-6-TRIFLUOROMETHYLPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "KODAFJXIHJHPLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F4NO2/c1-10-6-14-19(16(28)8-10)21(20-15(27-14)7-11(2)9-17(20)29)18-12(22(24,25)26)4-3-5-13(18)23/h3-5,10-11,21,27H,6-9H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4c(F)cccc4C(F)(F)F)C(=O)CC(C)C3"}, {"compound_id": 3193879, "pref_name": "SULFAMIC ACID", "inchikey": "IIACRCGMVDHOTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)", "smiles": "NS(O)(=O)=O"}, {"compound_id": 3200481, "pref_name": "1,3,5-TRIAZIN-2(1H)-ONE, 4-AMINO-6-((1-METHYLETHYL)AMINO)-", "inchikey": "GCKLGRUZDXSATG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)", "smiles": "n(c(nc1NC(C)C)O)c(n1)N"}, {"compound_id": 3253167, "pref_name": "2-BROMO-2-(PERFLUOROHEXYL)ETHENE", "inchikey": "KSXRFZHNNOXBLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2BrF13/c1-2(9)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)=C"}, {"compound_id": 3449712, "pref_name": "(E)-METHYL 2-(2-((1-(4-CHLORO-2-FLUORO-5-(METHYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "DNTWICAGAZKQSE-FOWTUZBSSA-N", "inchi": "InChI=1S/C22H22ClFN4O6S/c1-13-25-28(20-10-19(26-35(4,31)32)17(23)9-18(20)24)22(30)27(13)11-14-7-5-6-8-15(14)16(12-33-2)21(29)34-3/h5-10,12,26H,11H2,1-4H3/b16-12+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)C)c(Cl)cc3F)C"}, {"compound_id": 3459224, "pref_name": "4-CHLORO-5,6-DIPHENYL-7-P-TOLYL-7,7A-DIHYDRO-4AH-PYRROLO[2,3-D]PYRIMIDINE", "inchikey": "UYIFDZBKROEZCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20ClN3/c1-17-12-14-20(15-13-17)29-23(19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)22-24(26)27-16-28-25(22)29/h2-16,22,25H,1H3", "smiles": "Cc1ccc(cc1)N2C3N=CN=C(Cl)C3C(=C2c4ccccc4)c5ccccc5"}, {"compound_id": 3122871, "pref_name": "2-(4-METHOXYPHENOXY)PROPANOIC ACID", "inchikey": "MIEKOFWWHVOKQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9/h3-7H,1-2H3,(H,11,12)", "smiles": "COc1ccc(OC(C)C(=O)O)cc1"}, {"compound_id": 3446196, "pref_name": "(R)-2-(4-METHOXYPHENYLSULFONYL)-2,3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOLE-3-CARBOXAMIDE", "inchikey": "KBVPHVCPUVDXOQ-GOSISDBHSA-N", "inchi": "InChI=1S/C19H19N3O4S/c1-26-12-6-8-13(9-7-12)27(24,25)22-11-17-15(10-18(22)19(20)23)14-4-2-3-5-16(14)21-17/h2-9,18,21H,10-11H2,1H3,(H2,20,23)/t18-/m1/s1", "smiles": "COc1ccc(cc1)S(=O)(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)N"}, {"compound_id": 3242311, "pref_name": "CIS-3,4,4A,5,8,8A-HEXAHYDRO-3,3,6,7-TETRAMETHYL-1H-2-BENZOPYRAN", "inchikey": "RZLXGTKIGFFSMN-NEPJUHHUSA-N", "inchi": "InChI=1/C13H22O/c1-9-5-11-7-13(3,4)14-8-12(11)6-10(9)2/h11-12H,5-8H2,1-4H3", "smiles": "CC1=C(C)C[C@@H]2CC(C)(C)OC[C@@H]2C1"}, {"compound_id": 3204493, "pref_name": "ETHANEDIAMIDE, N-[5-(1,1-DIMETHYLETHYL)-2-ETHOXYPHENYL]-N'-(2-ETHYLPHENYL)-", "inchikey": "ZBNMOUGFCKAGGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O3/c1-6-15-10-8-9-11-17(15)23-20(25)21(26)24-18-14-16(22(3,4)5)12-13-19(18)27-7-2/h8-14H,6-7H2,1-5H3,(H,23,25)(H,24,26)", "smiles": "CCOc1c(NC(=O)C(=O)Nc2c(CC)cccc2)cc(cc1)C(C)(C)C"}, {"compound_id": 3221618, "pref_name": "(E)-(1-ETHOXYETHOXY)TRIDEC-4-EN-7-YNE", "inchikey": "CJVKIEPXYQXRFT-OUKQBFOZSA-N", "inchi": "InChI=1/C17H30O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-17(3)18-5-2/h12-13,17H,4-8,11,14-16H2,1-3H3", "smiles": "C(#CCCCCC)CC=CCCCOC(OCC)C"}, {"compound_id": 3256127, "pref_name": "PIPERAZINE, 1-ETHYL-", "inchikey": "WGCYRFWNGRMRJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2/c1-2-8-5-3-7-4-6-8/h7H,2-6H2,1H3", "smiles": "CCN1CCNCC1"}, {"compound_id": 2131304, "pref_name": "LINOLEIC ACID", "inchikey": "OYHQOLUKZRVURQ-HZJYTTRNSA-N", "inchi": "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-", "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O"}, {"compound_id": 2123830, "pref_name": "ENOXACIN", "inchikey": "IDYZIJYBMGIQMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)", "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21"}, {"compound_id": 3460273, "pref_name": "5-(3-(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)PROPYL)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE", "inchikey": "AEEFPFZMNZVYPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23F3N4S/c22-21(23,24)16-4-1-5-17(14-16)28-11-9-27(10-12-28)8-2-3-15-6-7-18-19(13-15)26-20(29)25-18/h1,4-7,13-14H,2-3,8-12H2,(H2,25,26,29)", "smiles": "FC(F)(F)c1cccc(c1)N2CCN(CCCc3ccc4NC(=S)Nc4c3)CC2"}, {"compound_id": 3219846, "pref_name": "1,1-DIMETHYLCYCLOHEXANE", "inchikey": "QEGNUYASOUJEHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3", "smiles": "CC1(C)CCCCC1"}, {"compound_id": 3230577, "pref_name": "FUMITREMORGIN B", "inchikey": "WEIYXEFMCIRZHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3", "smiles": "COC1=CC2=C(C=C1)C1=C(C(C=C(C)C)N3C(=O)C4CCCN4C(=O)C3(O)C1O)N2CC=C(C)C"}, {"compound_id": 3442464, "pref_name": "ETHYL 3-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-7-METHYL-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "RPFLGTFBJBNQTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2F3N5O3/c1-3-28-13(26)10-6(2)22-25-12(10)21-23-24(14(25)27)11-8(16)4-7(5-9(11)17)15(18,19)20/h4-5H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)nn2C(=O)N(N=Nc12)c3c(Cl)cc(cc3Cl)C(F)(F)F"}, {"compound_id": 3223257, "pref_name": "10-CHLORO-11B-(2-CHLOROPHENYL)-3-HYDROXY-3-METHYL-5,7-DIHYDRO-2H-[1,3]OXAZOLO[3,2-D][1,4]BENZODIAZEPIN-6-ONE", "inchikey": "GTJGDTCEGHHUKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2N2O3/c1-17(24)10-25-18(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)21-16(23)9-22(17)18/h2-8,24H,9-10H2,1H3,(H,21,23)", "smiles": "CC1(COC2(c3ccccc3Cl)c3cc(ccc3N=C(CN12)O)Cl)O"}, {"compound_id": 3242913, "pref_name": "[D\u2010ASP3]MC\u2010HILR", "inchikey": "XRRFSPPWGAFDRM-UONDCLTESA-N", "inchi": 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"BZMIHNKNQJJVRO-UHFFFAOYSA-N", "smiles": "CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC"}, {"compound_id": 3448478, "pref_name": "(Z)-BIPHENYL-4-YL(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "NNCIBWQLIBZPEK-FSRJSHLRSA-N", "inchi": "InChI=1S/C27H21F3N2O2/c1-33-32-26(21-13-11-20(12-14-21)19-7-3-2-4-8-19)24-10-6-5-9-22(24)18-34-25-16-15-23(17-31-25)27(28,29)30/h2-17H,18H2,1H3/b32-26-", "smiles": "CO\\N=C(\\c1ccc(cc1)c2ccccc2)/c3ccccc3COc4ccc(cn4)C(F)(F)F"}, {"compound_id": 3254019, "pref_name": "3,3-DIPHENYLPROPIONIC ACID", "inchikey": "BZQGAPWJKAYCHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17)", "smiles": "OC(=O)CC(c1ccccc1)c1ccccc1"}, {"compound_id": 3442747, "pref_name": "2-(METHYL((1-METHYLPIPERIDIN-2-YL)METHYL)AMINO)-1-PHENYLETHANOL", "inchikey": "BSUBMDLVQJXAJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O/c1-17(12-15-10-6-7-11-18(15)2)13-16(19)14-8-4-3-5-9-14/h3-5,8-9,15-16,19H,6-7,10-13H2,1-2H3", "smiles": "CN(CC(O)c1ccccc1)CC2CCCCN2C"}, {"compound_id": 3448619, "pref_name": "(S)-N-((2-(6-CHLOROPYRIDIN-2-YL)OXIRAN-2-YL)METHYL)-N-METHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-SULFONAMIDE", "inchikey": "VHETZTJVIFPRGX-LJQANCHMSA-N", "inchi": "InChI=1S/C19H21ClN2O3S/c1-22(12-19(13-25-19)17-7-4-8-18(20)21-17)26(23,24)16-10-9-14-5-2-3-6-15(14)11-16/h4,7-11H,2-3,5-6,12-13H2,1H3/t19-/m1/s1", "smiles": "CN(C[C@@]1(CO1)c2cccc(Cl)n2)S(=O)(=O)c3ccc4CCCCc4c3"}, {"compound_id": 3444663, "pref_name": "4-HYDROXY-N'-{[8-METHYL-2,4-DIOXO-2H-PYRIDO[1,2-A]PYRIMIDIN-3(4H)-YLIDENE]METHYL}BENZOHYDRAZIDE", "inchikey": "KRXXTPRSNGLMDF-UKTHLTGXSA-N", "inchi": "InChI=1S/C17H14N4O4/c1-10-6-7-21-14(8-10)19-16(24)13(17(21)25)9-18-20-15(23)11-2-4-12(22)5-3-11/h2-9,18,22H,1H3,(H,20,23)/b13-9+", "smiles": "CC1=CC2=NC(=O)\\C(=C/NNC(=O)c3ccc(O)cc3)\\C(=O)N2C=C1"}, {"compound_id": 3430538, "pref_name": "METHYL 3,5-DIMETHOXYBENZOATE", "inchikey": "YXUIOVUOFQKWDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-8-4-7(10(11)14-3)5-9(6-8)13-2/h4-6H,1-3H3", "smiles": "COC(=O)c1cc(OC)cc(OC)c1"}, {"compound_id": 3213060, "pref_name": "ALEPRIDE", "inchikey": "WJDKTEVHFQAXFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30ClN3O2/c1-2-12-28-21-14-20(24)19(23)13-18(21)22(27)25-17-8-10-26(11-9-17)15-16-6-4-3-5-7-16/h2-4,13-14,16-17H,1,5-12,15,24H2,(H,25,27)", "smiles": "Nc1cc(OCC=C)c(cc1Cl)C(=O)NC2CCN(CC2)CC3CCC=CC3"}, {"compound_id": 3217049, "pref_name": "P-(METHYLSULPHINYL)BENZALDEHYDE", "inchikey": "NZJSGBXNOJOCJI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8O2S/c1-11(10)8-4-2-7(6-9)3-5-8/h2-6H,1H3", "smiles": "O=CC1=CC=C(C=C1)S(=O)C"}, {"compound_id": 3254712, "pref_name": "CALCIUM 4-[(3-CHLORO-2-ETHYL-5-SULPHONATOPHENYL)AZO]-3-HYDROXY-2-NAPHTHOATE", "inchikey": "CFHVVACOVKOSIQ-UHFFFAOYSA-L", "inchi": "InChI=1/C19H15ClN2O6S.Ca/c1-2-12-15(20)8-11(29(26,27)28)9-16(12)21-22-17-13-6-4-3-5-10(13)7-14(18(17)23)19(24)25;/h3-9,23H,2H2,1H3,(H,24,25)(H,26,27,28);/q;+2/p-2", "smiles": "[Ca+2].O=C([O-])C1=CC=2C=CC=CC2C(N=NC3=CC(=CC(Cl)=C3CC)S(=O)(=O)[O-])=C1O"}, {"compound_id": 3434378, "pref_name": "4-CHLORO-3-ETHYL-N-(2-HYDROXY-1-(4-(PENTYLOXY)PHENYL)ETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "RURQNPHCDUEDRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28ClN3O3/c1-4-6-7-12-27-15-10-8-14(9-11-15)17(13-25)22-20(26)19-18(21)16(5-2)23-24(19)3/h8-11,17,25H,4-7,12-13H2,1-3H3,(H,22,26)", "smiles": "CCCCCOc1ccc(cc1)C(CO)NC(=O)c2c(Cl)c(CC)nn2C"}, {"compound_id": 3243360, "pref_name": "BENZYLDIETHYL(2-HYDROXYETHYL)AMMONIUM CHLORIDE", "inchikey": "MTIWHYTVKBFFOH-UHFFFAOYSA-M", "inchi": "InChI=1/C13H22NO.ClH/c1-3-14(4-2,10-11-15)12-13-8-6-5-7-9-13;/h5-9,15H,3-4,10-12H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](CC=1C=CC=CC1)(CC)CC"}, {"compound_id": 3241110, "pref_name": "3H-1,2-BENZOXATHIOLE, 5-NITRO-, 2,2-DIOXIDE", "inchikey": "NKGKZWZGRMZCMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO5S/c9-8(10)6-1-2-7-5(3-6)4-14(11,12)13-7/h1-3H,4H2", "smiles": "[O-][N+](=O)c1cc2c(OS(=O)(=O)C2)cc1"}, {"compound_id": 3455051, "pref_name": "(TETRAHYDROFURAN-3-YL)METHYL ACETATE", "inchikey": "LVTWOZLZNXOFBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-6(8)10-5-7-2-3-9-4-7/h7H,2-5H2,1H3", "smiles": "CC(=O)OCC1CCOC1"}, {"compound_id": 3258315, "pref_name": "2-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)ACETIC ACID", "inchikey": "PXMUSCHKJYFZFD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)", "smiles": "O=C(O)C(O)C1=CC=C(OC)C(O)=C1"}, {"compound_id": 3225498, "pref_name": "INDOLE-2-CARBOXYLIC ACID, 5-METHOXY-", "inchikey": "YEBJVSLNUMZXRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)", "smiles": "COc1cc2c([nH]c(c2)C(=O)O)cc1"}, {"compound_id": 3217589, "pref_name": "3,4,5,6-TETRABROMO-O-XYLENE", "inchikey": "WVJRAJZMOVQFEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br4/c1-3-4(2)6(10)8(12)7(11)5(3)9/h1-2H3", "smiles": "Cc1c(C)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3222115, "pref_name": "TRIETHYLSILANE", "inchikey": "AQRLNPVMDITEJU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16Si/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3", "smiles": "CC[SiH](CC)CC"}, {"compound_id": 3204553, "pref_name": "FARNESOL", "inchikey": "CRDAMVZIKSXKFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCO"}, {"compound_id": 2125883, "pref_name": "AVATROMBOPAG", "inchikey": "OFZJKCQENFPZBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)", "smiles": "O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1"}, {"compound_id": 3256834, "pref_name": "BENZENE, 4-CHLORO-1-(4-CHLOROPHENOXY)-2-NITRO-", "inchikey": "XEGBVDXTOVJCSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl2NO3/c13-8-1-4-10(5-2-8)18-12-6-3-9(14)7-11(12)15(16)17/h1-7H", "smiles": "[O-][N+](=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1"}, {"compound_id": 3221575, "pref_name": "PROPANAMIDE, 2-HYDROXY-2-METHYL-", "inchikey": "DRYMMXUBDRJPDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-4(2,7)3(5)6/h7H,1-2H3,(H2,5,6)", "smiles": "CC(C)(O)C(=O)N"}, {"compound_id": 3195204, "pref_name": "METHYL 6-BROMO-2-NAPHTHOATE", "inchikey": "JEUBRLPXJZOGPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9BrO2/c1-15-12(14)10-3-2-9-7-11(13)5-4-8(9)6-10/h2-7H,1H3", "smiles": "COC(=O)c1ccc2cc(Br)ccc2c1"}, {"compound_id": 3208558, "pref_name": "4-METHYLOCTAN-1-OL", "inchikey": "MWWKESKJRHQWEF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-3-4-6-9(2)7-5-8-10/h9-10H,3-8H2,1-2H3", "smiles": "OCCCC(C)CCCC"}, {"compound_id": 3245561, "pref_name": "BIXAFEN", "inchikey": "LDLMOOXUCMHBMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27)", "smiles": "Cn1cc(C(=O)Nc2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(n1)C(F)F"}, {"compound_id": 3451005, "pref_name": "DIDEHYDRORYANODOL", "inchikey": "VMZSULUKHWFTRZ-KPUDSNMQSA-N", "inchi": "InChI=1S/C20H30O8/c1-9(2)17(25)12(22)18(26)13(4)8-16(24)14(17,5)20(18,27)19(28-16)11(21)10(3)6-7-15(13,19)23/h9,11-12,21-27H,3,6-8H2,1-2,4-5H3/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](O)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)C(=C)CC[C@]35O)[C@@]2(O)[C@]14C"}, {"compound_id": 3212340, "pref_name": "TETRAHYDRO-5-OXOFURAN-2,3-DICARBOXYLIC ACID", "inchikey": "UKZDIMBDWHZXOK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)", "smiles": "O=C(O)C1OC(=O)CC1C(=O)O"}, {"compound_id": 3193697, "pref_name": "2-(PYRIDIN-2-YL)ETHANOL", "inchikey": "BXGYBSJAZFGIPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2", "smiles": "OCCc1ccccn1"}, {"compound_id": 3201396, "pref_name": "[2-(METHACRYLOYLOXY)ETHYL]DIMETHYLTETRADECYLAMMONIUM BROMIDE", "inchikey": "RLXOMWVHDGMFGA-UHFFFAOYSA-M", "inchi": "InChI=1/C22H44NO2.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-23(4,5)19-20-25-22(24)21(2)3;/h2,6-20H2,1,3-5H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(OCC[N+](C)(C)CCCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3445048, "pref_name": "5-(((4-BROMOPHENETHYL)(4-METHYLBENZYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "KJXIEQBEDGCJFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26BrNO2/c1-18-3-5-20(6-4-18)16-26(14-13-19-7-10-22(25)11-8-19)17-21-9-12-24(28-2)23(27)15-21/h3-12,15,27H,13-14,16-17H2,1-2H3", "smiles": "COc1ccc(CN(CCc2ccc(Br)cc2)Cc3ccc(C)cc3)cc1O"}, {"compound_id": 3240235, "pref_name": "1-(BROMOMETHYL)-4-PHENOXYBENZENE", "inchikey": "CPIGBCFBFZSCQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10H2", "smiles": "BrCc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3441553, "pref_name": "1-BUTYLOXY-4-PROPOXYBENZENE", "inchikey": "VVYDCVROEKWQOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-3-5-11-15-13-8-6-12(7-9-13)14-10-4-2/h6-9H,3-5,10-11H2,1-2H3", "smiles": "CCCCOc1ccc(OCCC)cc1"}, {"compound_id": 2320203, "pref_name": "ALBITIAZOLIUM", "inchikey": "UZPXHZIQHWKNPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42N2O2S2/c1-21-23(13-17-27)29-19-25(21)15-11-9-7-5-3-4-6-8-10-12-16-26-20-30-24(14-18-28)22(26)2/h19-20,27-28H,3-18H2,1-2H3/q+2", "smiles": "Cc1c(CCO)sc[n+]1CCCCCCCCCCCC[n+]1csc(CCO)c1C"}, {"compound_id": 3244773, "pref_name": "2-MERCAPTOPROPIONALDEHYDE", "inchikey": "KNZPMGNXOMIDTC-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6OS/c1-3(5)2-4/h2-3,5H,1H3", "smiles": "O=CC(S)C"}, {"compound_id": 3215023, "pref_name": "2,2'-[[(5-METHYL-1H-BENZOTRIAZOL-1-YL)METHYL]IMINO]BISETHANOL", "inchikey": "HHYPDQBCLQZKLI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N4O2/c1-10-2-3-12-11(8-10)13-14-16(12)9-15(4-6-17)5-7-18/h2-3,8,17-18H,4-7,9H2,1H3", "smiles": "OCCN(CN1N=NC=2C=C(C=CC21)C)CCO"}, {"compound_id": 3442322, "pref_name": "(E/Z)-METHYL(1S,3S)-3-[2-(PENTAFLUOROPHENYL)ETHEN-1-YL]-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "NMYAPULNYVVYSC-JGVFFNPUSA-N", "inchi": "InChI=1S/C15H13F5O2/c1-15(2)7(8(15)14(21)22-3)5-4-6-9(16)11(18)13(20)12(19)10(6)17/h4-5,7-8H,1-3H3/t7-,8+/m0/s1", "smiles": "COC(=O)[C@H]1[C@H](\\C=C\\c2c(F)c(F)c(F)c(F)c2F)C1(C)C"}, {"compound_id": 3229328, "pref_name": "(2-HYDROXYETHYL)OCTADECYLAMMONIUM CHLORIDE", "inchikey": "ZHBKZXHOXKFVFY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H43NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22;/h21-22H,2-20H2,1H3;1H", "smiles": "[Cl-].CCCCCCCCCCCCCCCCCC[NH2+]CCO"}, {"compound_id": 3442916, "pref_name": "THIOPHEN-2-YLMETHYLENE-(1H-[1,2,4]TRIAZOL-3-YL)-AMINE", "inchikey": "XQEXRKRDUJNHCM-XBXARRHUSA-N", "inchi": "InChI=1S/C7H6N4S/c1-2-6(12-3-1)4-8-7-9-5-10-11-7/h1-5H,(H,9,10,11)/b8-4+", "smiles": "C(=N\\c1nc[nH]n1)/c2cccs2"}, {"compound_id": 3259454, "pref_name": "ILMOFOSINE", "inchikey": "ODEDPKNSRBCSDO-UHFFFAOYSA-O", "inchi": "InChI=1S/C26H56NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-25-26(23-30-5)24-32-33(28,29)31-21-20-27(2,3)4/h26H,6-25H2,1-5H3/p+1", "smiles": "CCCCCCCCCCCCCCCCSCC(COC)CO[P]([O-])(=O)OCC[N+](C)(C)C"}, {"compound_id": 3439140, "pref_name": "2-AMINO-4-(COUMARIN-3YL)-6-(3-CHLOROPHENYL)PYRIMIDINE", "inchikey": "QUBWMONLJQKLKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12ClN3O2/c20-13-6-3-5-11(8-13)15-10-16(23-19(21)22-15)14-9-12-4-1-2-7-17(12)25-18(14)24/h1-10H,(H2,21,22,23)", "smiles": "Nc1nc(cc(n1)c2cccc(Cl)c2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 2133823, "pref_name": "CHLORPROGUANIL", "inchikey": "ISZNZKHCRKXXAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)", "smiles": "CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3247251, "pref_name": "N,N-BIS(2-HYDROXYETHYL)UNDECANAMIDE", "inchikey": "ZDJBDLYSTNLOIW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H31NO3/c1-2-3-4-5-6-7-8-9-10-15(19)16(11-13-17)12-14-18/h17-18H,2-14H2,1H3", "smiles": "O=C(N(CCO)CCO)CCCCCCCCCC"}, {"compound_id": 3433004, "pref_name": "EXO(5S,6S,7S)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-5,7-BIS(5-METHYLTHIOPHEN-2-YL)-6,8-DINITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "SOASCTRXYWLCBE-UMZKNKDHSA-N", "inchi": "InChI=1S/C32H30Cl2N8O4S2/c1-19-3-7-23(47-19)27-28(41(43)44)30-38(17-21-5-9-25(33)36-15-21)13-14-40(30)29(24-8-4-20(2)48-24)32(27,42(45)46)31-35-11-12-39(31)18-22-6-10-26(34)37-16-22/h3-10,15-16,27,29H,11-14,17-18H2,1-2H3/t27-,29+,32-/m0/s1", "smiles": "Cc1ccc(s1)[C@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([C@H](c5ccc(C)s5)[C@]2(C6=NCCN6Cc7ccc(Cl)nc7)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3255130, "pref_name": "LUMIRACOXIB M25", "inchikey": "RVWXBXJNQUDTIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClFNO2/c1-8-2-3-13-9(4-8)5-14(20)18(13)15-11(16)6-10(19)7-12(15)17/h2-4,6-7,19H,5H2,1H3", "smiles": "Cc1ccc2c(c1)CC(=O)N2c1c(cc(cc1F)O)Cl"}, {"compound_id": 3214122, "pref_name": "1,1-DIMETHYL-2-PHENYLETHYL BUTANOATE", "inchikey": "SHSGYHAHMQLYRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3", "smiles": "CCCC(=O)OC(C)(C)Cc1ccccc1"}, {"compound_id": 3211743, "pref_name": "BIS(DIMETHYLAMINO)DIMETHYLSILANE", "inchikey": "QULMGWCCKILBTO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H18N2Si/c1-7(2)9(5,6)8(3)4/h1-6H3", "smiles": "N(C)(C)[Si](N(C)C)(C)C"}, {"compound_id": 3197845, "pref_name": "1H-IMIDAZOLE, 1-ETHENYL-", "inchikey": "OSSNTDFYBPYIEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2", "smiles": "C=Cn1ccnc1"}, {"compound_id": 3453893, "pref_name": "3-((2-PHENYL-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)METHYL)PYRIDINE", "inchikey": "MLQYMZKNHLDKJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3/c1-2-6-14(7-3-1)15-17-9-10-18(15)12-13-5-4-8-16-11-13/h1-8,11H,9-10,12H2", "smiles": "C(N1CCN=C1c2ccccc2)c3cccnc3"}, {"compound_id": 3238117, "pref_name": "BENZENESULFONIC ACID, 4-NITRO-, METHYL ESTER", "inchikey": "RMNJNEUWTBBZPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO5S/c1-13-14(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3", "smiles": "COS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3203016, "pref_name": "PHENOL, 2-METHOXY-4-(1-PROPENYL)-, (Z)-", "inchikey": "BJIOGJUNALELMI-ARJAWSKDSA-N", "smiles": "OC1=CC=C(/C=CC)C=C1OC"}, {"compound_id": 3442452, "pref_name": "ETHYL 7-(METHYLTHIO)-4-OXO-3-(2-(TRIFLUOROMETHYL)PHENYL)-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "ZSZWVRFTIBZDIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F3N5O3S/c1-3-26-13(24)10-11-19-21-22(14(25)23(11)20-12(10)27-2)9-7-5-4-6-8(9)15(16,17)18/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(SC)nn2C(=O)N(N=Nc12)c3ccccc3C(F)(F)F"}, {"compound_id": 3254919, "pref_name": "BARBITURIC ACID, 5-ALLYL-", "inchikey": "JLXDSDWQIIJSHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O3/c1-2-3-4-5(10)8-7(12)9-6(4)11/h2,4H,1,3H2,(H2,8,9,10,11,12)", "smiles": "C=CCC1C(=O)NC(=O)NC1=O"}, {"compound_id": 3443507, "pref_name": "METHYL 3-(4-METHYL-1,3-DIOXO-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLIN-2-YL)PROPANOATE", "inchikey": "HEGQMNAYGKLNLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO4/c1-9-14-15(10-5-3-4-6-12(10)18-9)17(21)11(16(14)20)7-8-13(19)22-2/h3-6,11H,7-8H2,1-2H3", "smiles": "COC(=O)CCC1C(=O)c2c(C)nc3ccccc3c2C1=O"}, {"compound_id": 3239212, "pref_name": "METHYL P-CHLOROCINNAMATE", "inchikey": "IIBXQGYKZKOORG-QPJJXVBHSA-N", "inchi": "InChI=1/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3", "smiles": "O=C(OC)C=CC1=CC=C(Cl)C=C1"}, {"compound_id": 3227902, "pref_name": "SODIUM 4-[[4-[(2-PHENYL-1H-INDOL-3-YL)AZO]PHENYL]AZO]BENZENESULPHONATE", "inchikey": "MYQSVLROTCOCBD-UHFFFAOYSA-M", "inchi": "InChI=1/C26H19N5O3S.Na/c32-35(33,34)22-16-14-21(15-17-22)29-28-19-10-12-20(13-11-19)30-31-26-23-8-4-5-9-24(23)27-25(26)18-6-2-1-3-7-18;/h1-17,27H,(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)c1ccc(cc1)N=Nc2ccc(cc2)N=Nc3c5ccccc5nc3c4ccccc4"}, {"compound_id": 3242395, "pref_name": "1-METHYLDIBENZOFURAN", "inchikey": "GGXKQILBNJUKSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O/c1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12/h2-8H,1H3", "smiles": "Cc1c2c(oc3c2cccc3)ccc1"}, {"compound_id": 3444253, "pref_name": "6-(M-TOLYLAMINO)-1,3,5-TRIAZINE-2,4-DIYL BIS(4-NITROPHENYLCARBAMODITHIOATE)", "inchikey": "QEBNOPCVHOZZMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N8O4S4/c1-14-3-2-4-17(13-14)25-20-28-21(39-23(37)26-15-5-9-18(10-6-15)31(33)34)30-22(29-20)40-24(38)27-16-7-11-19(12-8-16)32(35)36/h2-13H,1H3,(H,26,37)(H,27,38)(H,25,28,29,30)", "smiles": "Cc1cccc(Nc2nc(SC(=S)Nc3ccc(cc3)[N+](=O)[O-])nc(SC(=S)Nc4ccc(cc4)[N+](=O)[O-])n2)c1"}, {"compound_id": 3252079, "pref_name": "2-(BROMOMETHYL)-2-(2,3,4-TRICHLOROPHENYL)-1,3-DIOXOLANE", "inchikey": "PFSSVZKNVAXVRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrCl3O2/c11-5-10(15-3-4-16-10)6-1-2-7(12)9(14)8(6)13/h1-2H,3-5H2", "smiles": "Clc1c(Cl)c(Cl)c(cc1)C1(CBr)OCCO1"}, {"compound_id": 3203758, "pref_name": "5-(4-CHLOROPHENYL)TETRAHYDROFURAN-2(3H)-ONE", "inchikey": "MDOWPKVKTIICSH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9ClO2/c11-8-3-1-7(2-4-8)9-5-6-10(12)13-9/h1-4,9H,5-6H2", "smiles": "O=C1OC(C2=CC=C(Cl)C=C2)CC1"}, {"compound_id": 3227363, "pref_name": "1-((5-CHLORO-2-BENZOFURANYL)(2-CHLOROPHENYL)METHYL)-1H-IMIDAZOLE", "inchikey": "ZSTBJMFRJPALNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2N2O/c19-13-5-6-16-12(9-13)10-17(23-16)18(22-8-7-21-11-22)14-3-1-2-4-15(14)20/h1-11,18H", "smiles": "Clc1ccc2oc(cc2c1)C(n3ccnc3)c4ccccc4Cl"}, {"compound_id": 3202391, "pref_name": "ZINC BIS(DIBUTYLDITHIOCARBAMATE)", "inchikey": "BOXSVZNGTQTENJ-UHFFFAOYSA-L", "inchi": "InChI=1/2C9H19NS2.Zn/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2", "smiles": "[Zn+2].CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-]"}, {"compound_id": 3240639, "pref_name": "1-(5-BROMO-2-THIENYL)ETHAN-1-ONE", "inchikey": "IGBZCOWXSCWSHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3", "smiles": "CC(=O)c1ccc(Br)s1"}, {"compound_id": 3202653, "pref_name": "TRIBUTYLTINNONANOAT", "inchikey": "WHQOTKWKDQHRMA-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H18O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9(10)11;3*1-3-4-2;/h2-8H2,1H3,(H,10,11);3*1,3-4H2,2H3;/q;;;;+1/p-1", "smiles": "CCCCCCCCC([O]|[Sn](CCCC)(CCCC)CCCC)=O"}, {"compound_id": 3237298, "pref_name": "BENZOIC ACID, 3-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)AMINO]-", "inchikey": "HWSFYZXHGYNGMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N2O4/c22-15-8-9-16(23-12-5-3-4-11(10-12)21(26)27)18-17(15)19(24)13-6-1-2-7-14(13)20(18)25/h1-10,23H,22H2,(H,26,27)", "smiles": "Nc1ccc(Nc2cccc(c2)C(=O)O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3200634, "pref_name": "(S)-2,3-EPOXYSQUALENE", "inchikey": "QYIMSPSDBYKPPY-BANQPHDMSA-N", "inchi": "InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC1OC1(C)C"}, {"compound_id": 3442756, "pref_name": "N4-(7-CHLORO-7,8-DIHYDROQUINOLIN-4-YL)-N1,N1-DIETHYLPENTANE-1,4-DIAMINE", "inchikey": "DOKBRYYUZODGMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,20,21)", "smiles": "CCN(CC)CCCC(C)Nc1ccnc2CC(Cl)C=Cc12"}, {"compound_id": 3255854, "pref_name": "1,2,5-TRIFLUORO-3-NITROBENZENE", "inchikey": "MXOQPGDHOAMPJW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2F3NO2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H", "smiles": "O=[N+]([O-])C=1C=C(F)C=C(F)C1F"}, {"compound_id": 3245592, "pref_name": "ETHYL 3-OXOCYCLOHEXANECARBOXYLATE", "inchikey": "YLRVJPQVDQQBOX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7H,2-6H2,1H3", "smiles": "O=C(OCC)C1CC(=O)CCC1"}, {"compound_id": 3225003, "pref_name": "ALCOHOLS, C16-20, ETHOXYLATED PROPOXYLATED", "inchikey": "QGFMFMPFLWUUIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-4-2/h3-18H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOCC"}, {"compound_id": 3208282, "pref_name": "BENZAMIDE, 4-AMINO-N-(3-AMINOPHENYL)-", "inchikey": "HWKHQQCBFMYAJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O/c14-10-6-4-9(5-7-10)13(17)16-12-3-1-2-11(15)8-12/h1-8H,14-15H2,(H,16,17)", "smiles": "Nc1ccc(cc1)C(=O)Nc1cccc(N)c1"}, {"compound_id": 3450441, "pref_name": "5-CHLORO-2-((4-FLUOROPHENOXY)METHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "BMBFJPQKCVHKFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClFNO3/c16-11-2-1-3-12-14(11)15(19)21-13(18-12)8-20-10-6-4-9(17)5-7-10/h1-7H,8H2", "smiles": "Fc1ccc(OCC2=Nc3cccc(Cl)c3C(=O)O2)cc1"}, {"compound_id": 3250544, "pref_name": "1-NONEN-3-OL", "inchikey": "DWUPJMHAPOQKGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3", "smiles": "CCCCCCC(O)C=C"}, {"compound_id": 3258976, "pref_name": "1-BROMO-2,5-DIMETHOXY-3-NITROBENZENE", "inchikey": "QSEWGOVLIQAGQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8BrNO4/c1-13-5-3-6(9)8(14-2)7(4-5)10(11)12/h3-4H,1-2H3", "smiles": "COc1cc(Br)c(OC)c(c1)[N+](=O)[O-]"}, {"compound_id": 3253905, "pref_name": "1,2-DIFLUOROETHANE", "inchikey": "AHFMSNDOYCFEPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4F2/c3-1-2-4/h1-2H2", "smiles": "FCCF"}, {"compound_id": 3223573, "pref_name": "HEPTANOIC ACID, PENTYL ESTER", "inchikey": "PSQMUBJRXIGVIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3", "smiles": "CCCCCCC(=O)OCCCCC"}, {"compound_id": 3222151, "pref_name": "ACETAMIDE, N-1-NAPHTHALENYL-", "inchikey": "OKQIEBVRUGLWOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO/c1-9(14)13-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H,13,14)", "smiles": "CC(=O)Nc1c2ccccc2ccc1"}, {"compound_id": 3443862, "pref_name": "2-CHLORO-3-(4-METHYLPHENYLAMINO)METHYLQUINOLINE", "inchikey": "LMLZQTJVNZDCER-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2/c1-12-6-8-15(9-7-12)19-11-14-10-13-4-2-3-5-16(13)20-17(14)18/h2-10,19H,11H2,1H3", "smiles": "Cc1ccc(NCc2cc3ccccc3nc2Cl)cc1"}, {"compound_id": 3251257, "pref_name": "1,5-BENZOTHIAZEPIN-4(5H)-ONE, 2,3-DIHYDRO-2,3-DIMETHYL-", "inchikey": "GTUFEXDPRZPSSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NOS/c1-7-8(2)14-10-6-4-3-5-9(10)12-11(7)13/h3-8H,1-2H3,(H,12,13)", "smiles": "CC1C(SC2=CC=CC=C2NC1=O)C"}, {"compound_id": 2122835, "pref_name": "ACEBUTOLOL HYDROCHLORIDE", "inchikey": "KTUFKADDDORSSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H", "smiles": "CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl"}, 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"[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(F)=NC(=N3)NC=4C=CC=CC4C)C=5C=C6C(C=CC=C6S(=O)(=O)[O-])=C(C5)S(=O)(=O)[O-]"}, {"compound_id": 3230344, "pref_name": "TRISODIUM 5-AMINO-4-HYDROXY-3-[(1-SULPHONATO-2-NAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "SHCOTFSAUPIDEC-UHFFFAOYSA-K", "inchi": "InChI=1/C20H15N3O10S3.3Na/c21-14-9-12(34(25,26)27)7-11-8-16(35(28,29)30)18(19(24)17(11)14)23-22-15-6-5-10-3-1-2-4-13(10)20(15)36(31,32)33;;;/h1-9,24H,21H2,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(N)C=2C(C1)=CC(=C(N=NC=3C=CC=4C=CC=CC4C3S(=O)(=O)[O-])C2O)S(=O)(=O)[O-]"}, {"compound_id": 2124041, "pref_name": "FLUTICASONE PROPIONATE", "inchikey": "WMWTYOKRWGGJOA-CENSZEJFSA-N", "inchi": "InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1", "smiles": "CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"}, {"compound_id": 3213098, "pref_name": "4-(DICHLOROMETHYLSILYL)-2-METHYLBUTYRONITRILE", "inchikey": "LCUFODXQZAGMHI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11Cl2NSi/c1-5(4-9)2-3-10-6(7)8/h5-6H,2-3,10H2,1H3", "smiles": "N#CC(C)CC[SiH2]C(Cl)Cl"}, {"compound_id": 3459136, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(4-(DIMETHYLAMINO)PHENYL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "PKJGGUMXRCRKCQ-CXUHLZMHSA-N", "inchi": "InChI=1S/C26H24N4O2S/c1-30(2)21-14-7-18(8-15-21)9-16-24(31)19-10-12-20(13-11-19)27-25(32)17-33-26-28-22-5-3-4-6-23(22)29-26/h3-16H,17H2,1-2H3,(H,27,32)(H,28,29)/b16-9+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1"}, {"compound_id": 3220267, "pref_name": "REACTION PRODUCTS OF DIAZOTISED ANTHRANILIC ACID AND RESORCINOL, SUBSEQUENTLY COUPLED WITH DIAZOTISED 5-AMINONAPHTHALENE-1-SULFONIC ACID AND CHELATED WITH CHROMIUM (3+), SODIUM SALTS", "inchikey": "CMEFSKZGAUVTCO-UHFFFAOYSA-K", "inchi": "InChI=1S/C23H16N4O7S/c28-19-12-11-18(26-24-17-8-2-1-5-15(17)23(30)31)22(29)21(19)27-25-16-9-3-7-14-13(16)6-4-10-20(14)35(32,33)34/h1-12H,(H4,24,25,28,29,30,31,32,33,34)/p-3", "smiles": "O=C1C=CC(=N[N-]c2ccccc2C(=O)[O-])C(=O)/C/1=N/Nc1cccc2c1cccc2S(=O)(=O)[O-]"}, {"compound_id": 3214486, "pref_name": "[D-MEO-GLU6]MC-LR", "inchikey": "PONFOSATPJORFV-AFQNMZSJSA-N", "inchi": "InChI=1S/C50H76N10O12/c1-27(2)24-38-47(67)59-41(48(68)69)31(6)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(3)25-29(4)39(71-10)26-34-16-13-12-14-17-34)30(5)42(62)57-37(49(70)72-11)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h12-14,16-17,19-20,25,27,29-32,35-39,41H,8,15,18,21-24,26H2,1-7,9-11H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H4,51,52,53)/b20-19+,28-25+/t29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1", "smiles": 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"InChI=1/C28H23N5O6S2.2Na/c1-16-13-26(33-31-24-11-10-23(29)19-6-3-4-7-20(19)24)17(2)12-25(16)32-30-18-14-22-21(28(15-18)41(37,38)39)8-5-9-27(22)40(34,35)36;;/h3-15H,29H2,1-2H3,(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC(N=NC=3C=C(C(N=NC4=CC=C(N)C=5C=CC=CC45)=CC3C)C)=CC2S(=O)(=O)[O-]"}, {"compound_id": 2123005, "pref_name": "AMOXICILLIN", "inchikey": "LSQZJLSUYDQPKJ-NJBDSQKTSA-N", "inchi": "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O"}, {"compound_id": 3197113, "pref_name": "1-NAPHTHALENOL, 4-(1-NAPHTHALENYLAZO)-", "inchikey": "NSWKKBKROCMOHA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14N2O/c23-20-13-12-19(16-9-3-4-10-17(16)20)22-21-18-11-5-7-14-6-1-2-8-15(14)18/h1-13,23H", "smiles": "OC1=CC=C(N=NC2=CC=CC=3C=CC=CC23)C=4C=CC=CC14"}, {"compound_id": 3429999, "pref_name": "1-(4-BUTYLTHIAZOL-2-YL)-3-PHENETHYLTHIOUREA ", "inchikey": "SXKJLZJKVYKNHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3S2/c1-2-3-9-14-12-21-16(18-14)19-15(20)17-11-10-13-7-5-4-6-8-13/h4-8,12H,2-3,9-11H2,1H3,(H2,17,18,19,20)", "smiles": "CCCCc1csc(NC(=S)NCCc2ccccc2)n1"}, {"compound_id": 3450056, "pref_name": "(2S)-6-AMINO-2-[(2S)-2-[(2S)-2-[(2S)-6-AMINO-2-{[(1R,4S,7S,10S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-21-[(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANAMIDO]-27,57-BIS(4-AMINOBUTYL)-30-BENZYL-54-(3-CARBAMIMIDAMIDOPROPYL)-24-(2-CARBAMOYLETHYL)-13,51,74-TRIS(2-CARBOXYETHYL)-10,45-BIS(CARBOXYMETHYL)-39,48-BIS[(1R)-1-HYDROXYETHYL]-36,68-BIS(1H-INDOL-3-YLMETHYL)-33,71-BIS(2-METHYLPROPYL)-7-[2-(METHYLSULFANYL)ETHYL]-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-TRICOSAOXO-4-(PROPAN-2-YL)-18,19,62,63,78,79-HEXATHIA-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-TRICOSAAZATRICYCLO[40.34.4.2^{16,60}]DOOCTACONTAN-65-YL]FORMAMIDO}HEXANAMIDO]-4-METHYLPENTANAMIDO]-4-CARBOXYBUTANAMIDO]HEXANOIC ACID", "inchikey": "QFRQTCDVQNVWDI-SUNZBBGGSA-N", "inchi": "InChI=1S/C157H235N39O46S7/c1-77(2)60-104(139(224)173-98(44-49-119(201)202)135(220)179-103(156(241)242)37-22-26-57-161)180-130(215)94(35-20-24-55-159)172-148(233)113-72-245-247-74-115-152(237)191-114-73-246-244-71-112(188-128(213)90(162)63-84-39-41-87(199)42-40-84)147(232)174-97(43-48-118(163)200)133(218)170-93(34-19-23-54-158)131(216)183-107(64-83-28-13-12-14-29-83)142(227)182-106(62-79(5)6)141(226)185-109(66-86-70-168-92-33-18-16-31-89(86)92)145(230)195-127(82(10)198)155(240)193-117(151(236)187-111(68-124(211)212)146(231)196-126(81(9)197)154(239)178-101(47-52-122(207)208)134(219)171-96(38-27-58-166-157(164)165)129(214)169-95(132(217)189-115)36-21-25-56-160)76-249-248-75-116(192-153(238)125(80(7)8)194-138(223)102(53-59-243-11)177-144(229)110(67-123(209)210)186-137(222)100(175-149(114)234)46-51-121(205)206)150(235)176-99(45-50-120(203)204)136(221)181-105(61-78(3)4)140(225)184-108(143(228)190-113)65-85-69-167-91-32-17-15-30-88(85)91/h12-18,28-33,39-42,69-70,77-82,90,93-117,125-127,167-168,197-199H,19-27,34-38,43-68,71-76,158-162H2,1-11H3,(H2,163,200)(H,169,214)(H,170,218)(H,171,219)(H,172,233)(H,173,224)(H,174,232)(H,175,234)(H,176,235)(H,177,229)(H,178,239)(H,179,220)(H,180,215)(H,181,221)(H,182,227)(H,183,216)(H,184,225)(H,185,226)(H,186,222)(H,187,236)(H,188,213)(H,189,217)(H,190,228)(H,191,237)(H,192,238)(H,193,240)(H,194,223)(H,195,230)(H,196,231)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,241,242)(H4,164,165,166)/t81-,82-,90+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,125+,126+,127+/m1/s1", "smiles": "CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]7CSSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc8c[nH]c9ccccc89)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC7=O)[C@@H](C)O)C(=O)N2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O"}, {"compound_id": 3434988, "pref_name": "3-(3-INDOLYL)-1-PROPANOL", "inchikey": "LYPSVQXMCZIRGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO/c13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12-13H,3-4,7H2", "smiles": "OCCCc1c[nH]c2ccccc12"}, {"compound_id": 3246881, "pref_name": "1,2,3-TRICHLOROPROPENE", "inchikey": "HIILBTHBHCLUER-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3Cl3/c4-1-3(6)2-5/h1H,2H2", "smiles": "ClCC(Cl)=CCl"}, {"compound_id": 3253732, "pref_name": "METHANONE, 1,4-PHENYLENEBIS[(4-PHENOXYPHENYL)-", "inchikey": "NWJVKSITTJQWCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H22O4/c33-31(25-15-19-29(20-16-25)35-27-7-3-1-4-8-27)23-11-13-24(14-12-23)32(34)26-17-21-30(22-18-26)36-28-9-5-2-6-10-28/h1-22H", "smiles": "O=C(c1ccc(Oc2ccccc2)cc1)c1ccc(cc1)C(=O)c1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3250451, "pref_name": "2-CHLOROCYCLOHEXYL CHLOROFORMATE", "inchikey": "GBMUPGVVEAHZSD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10Cl2O2/c8-5-3-1-2-4-6(5)11-7(9)10/h5-6H,1-4H2", "smiles": "O=C(Cl)OC1CCCCC1Cl"}, {"compound_id": 3428639, "pref_name": "2-(1-(2-OXO-2-(((1R,3AS,5AR,5BR,7AR,11AR,11BR,13AR,13BR)-5A,5B,8,8,11A-PENTAMETHYL-9-OXO-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)ETHYL)CYCLOPENTYL)ACETIC ACID ", "inchikey": "AOMCORCLLJKIAA-IZFFSPBCSA-N", "inchi": "InChI=1S/C39H60O5/c1-25(2)26-12-19-39(24-44-32(43)23-38(22-31(41)42)15-8-9-16-38)21-20-36(6)27(33(26)39)10-11-29-35(5)17-14-30(40)34(3,4)28(35)13-18-37(29,36)7/h26-29,33H,1,8-24H2,2-7H3,(H,41,42)/t26-,27+,28-,29+,33+,35-,36+,37+,39+/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(COC(=O)CC3(CC(=O)O)CCCC3)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]12"}, {"compound_id": 3429038, "pref_name": "2-{4-[4-AMINO-5-(3-METHOXY-PHENYL)-PYRROLO[2,3-D]PYRIMIDIN-7-YL]-PHENYL}-N-(2-HYDROXY-ETHYL)-ACETAMIDE ", "inchikey": "FPPFXZVOJMZPIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N5O3/c1-31-18-4-2-3-16(12-18)19-13-28(23-21(19)22(24)26-14-27-23)17-7-5-15(6-8-17)11-20(30)25-9-10-29/h2-8,12-14,29H,9-11H2,1H3,(H,25,30)(H2,24,26,27)", "smiles": "COc1cccc(c1)c2cn(c3ccc(CC(=O)NCCO)cc3)c4ncnc(N)c24"}, {"compound_id": 3262441, "pref_name": "2,3-DIDEHYDRO-3-O-SODIO-D-ERYTHRO-HEXONO-1,4-LACTONE", "inchikey": "RBWSWDPRDBEWCR-RKJRWTFHSA-N", "inchi": "InChI=1/C6H7O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,8-10H,1H2;/q-1;+1", "smiles": "[Na+].O=C1OC(C(O)=C1O)C(O)C[O-]"}, {"compound_id": 2123737, "pref_name": "DOLUTEGRAVIR", "inchikey": "RHWKPHLQXYSBKR-BMIGLBTASA-N", "inchi": "InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1", "smiles": "C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12"}, {"compound_id": 3213249, "pref_name": "(S)-3-(ACETYLTHIO)-2-METHYLPROPIONIC ACID", "inchikey": "VFVHNRJEYQGRGE-SCSAIBSYSA-N", "inchi": "InChI=1/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)", "smiles": "C[C@H](CSC(=O)C)C(=O)O"}, {"compound_id": 3242317, "pref_name": "(2S,3S,4S,5R)-6-[4-[(E)-2-CARBOXYETHENYL]-2-METHOXYPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "TWSIWBHKRJLZCF-AURBXFGWSA-N", "inchi": "InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16?/m0/s1", "smiles": "COc1cc(ccc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)/C=C/C(=O)O"}, {"compound_id": 3436470, "pref_name": "2-[3-(4-PHENYLPIPERAZIN-1-YL)PROPOXY]BENZAMIDE", "inchikey": "GBSHKERFECNDBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O2/c21-20(24)18-9-4-5-10-19(18)25-16-6-11-22-12-14-23(15-13-22)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H2,21,24)", "smiles": "NC(=O)c1ccccc1OCCCN2CCN(CC2)c3ccccc3"}, {"compound_id": 3447805, "pref_name": "N-[2,2-DIMETHYL-4-(3-PHENOXYPHENYL)-3-OXOPENTANOYL]PYRROLIDINE", "inchikey": "XHDGNGSDEWMQJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO3/c1-17(21(25)23(2,3)22(26)24-14-7-8-15-24)18-10-9-13-20(16-18)27-19-11-5-4-6-12-19/h4-6,9-13,16-17H,7-8,14-15H2,1-3H3", "smiles": "CC(C(=O)C(C)(C)C(=O)N1CCCC1)c2cccc(Oc3ccccc3)c2"}, {"compound_id": 3236009, "pref_name": "BENZAMIDE, N-(5-AMINO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)-", "inchikey": "FWEQPMZEKHHFTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N2O3/c22-15-10-4-8-13-17(15)19(24)14-9-5-11-16(18(14)20(13)25)23-21(26)12-6-2-1-3-7-12/h1-11H,22H2,(H,23,26)", "smiles": "Nc1cccc2c1C(=O)c1c(c(NC(=O)c3ccccc3)ccc1)C2=O"}, {"compound_id": 3198224, "pref_name": "[[(PHENYLMETHOXY)CARBONYL]AMINO]PHENYLACETIC ACID", "inchikey": "RLDJWBVOZVJJOS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15NO4/c18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,20)(H,18,19)", "smiles": "OC(=O)C(NC(=O)OCc1ccccc1)c2ccccc2"}, {"compound_id": 3216836, "pref_name": "ENDOTHION", "inchikey": "YCAGGFXSFQFVQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13O6PS/c1-12-9-5-15-7(4-8(9)10)6-17-16(11,13-2)14-3/h4-5H,6H2,1-3H3", "smiles": "COc1coc(CSP(=O)(OC)OC)cc1=O"}, {"compound_id": 3235811, "pref_name": "PYROXSULAM", "inchikey": "GLBLPMUBLHYFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22)", "smiles": "COc1cc(OC)n2nc(NS(=O)(=O)c3c(OC)nccc3C(F)(F)F)nc2n1"}, {"compound_id": 3202248, "pref_name": "MAGNESIUM LAURYL SULFATE", "inchikey": "XJGCBKXESHAPDM-UHFFFAOYSA-J", "inchi": "InChI=1S/4C12H26O4S.Mg/c4*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h4*2-12H2,1H3,(H,13,14,15);/q;;;;+2/p-4", "smiles": "[Mg++].CCCCCCCCCCCCOS([O-])(=O)=O.CCCCCCCCCCCCOS([O-])(=O)=O.CCCCCCCCCCCCOS([O-])(=O)=O.CCCCCCCCCCCCOS([O-])(=O)=O"}, {"compound_id": 3253844, "pref_name": "BENZENESULFONYL CHLORIDE", "inchikey": "CSKNSYBAZOQPLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H", "smiles": "ClS(=O)(=O)c1ccccc1"}, {"compound_id": 2123563, "pref_name": "CYCRIMINE HYDROCHLORIDE", "inchikey": "WBCWFMFZMRFRLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H", "smiles": "Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1"}, {"compound_id": 3253872, "pref_name": "2,3,5,5-TETRAMETHYLHEXANOL", "inchikey": "BCTJQQUHPWYVBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-8(9(2)7-11)6-10(3,4)5/h8-9,11H,6-7H2,1-5H3", "smiles": "OCC(C)C(C)CC(C)(C)C"}, {"compound_id": 3193747, "pref_name": "N-ACETYLPUTRESCINE", "inchikey": "KLZGKIDSEJWEDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)", "smiles": "CC(=O)NCCCCN"}, {"compound_id": 3456919, "pref_name": "(E)-(2-((2,5-DICHLOROPHENOXY)METHYL)PHENYL)(1,3,4-OXADIAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "WLVAJKFJCTYIDW-CJLVFECKSA-N", "inchi": "InChI=1S/C17H13Cl2N3O3/c1-23-22-16(17-21-20-10-25-17)13-5-3-2-4-11(13)9-24-15-8-12(18)6-7-14(15)19/h2-8,10H,9H2,1H3/b22-16+", "smiles": "CO\\N=C(\\c1ocnn1)/c2ccccc2COc3cc(Cl)ccc3Cl"}, {"compound_id": 3255914, "pref_name": "BIS(4-(DIMETHYLAMINO)PHENYL)METHANONE", "inchikey": "VVBLNCFGVYUYGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3", "smiles": "CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C"}, {"compound_id": 3431411, "pref_name": "SID536029 ", "inchikey": "KNYUPZGXJIMZOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11IN4O2S/c15-8-3-4-10-9(6-8)14(21-7-12(20)19-16)18-13(17-10)11-2-1-5-22-11/h1-6H,7,16H2,(H,19,20)", "smiles": "NNC(=O)COc1nc(nc2ccc(I)cc12)c3cccs3"}, {"compound_id": 3216616, "pref_name": "METHYL DIETHYLPHOSPHONOACETATE", "inchikey": "CTSAXXHOGZNKJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15O5P/c1-4-11-13(9,12-5-2)6-7(8)10-3/h4-6H2,1-3H3", "smiles": "CCOP(=O)(CC(=O)OC)OCC"}, {"compound_id": 3202194, "pref_name": "METHYL 4-CHLOROPHENYLACETATE", "inchikey": "WWIYGBWRUXQDND-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3", "smiles": "COC(=O)Cc1ccc(Cl)cc1"}, {"compound_id": 3228561, "pref_name": "ETHYL 3-AMINOCROTONATE", "inchikey": "YPMPTULBFPFSEQ-PLNGDYQASA-N", "inchi": "InChI=1/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3", "smiles": "O=C(OCC)C=C(N)C"}, {"compound_id": 3195837, "pref_name": "MEBROFENIN", "inchikey": "MHPZZZZLAQGTHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)", "smiles": "Cc1cc(C)c(Br)c(C)c1NC(=O)CN(CC(=O)O)CC(=O)O"}, {"compound_id": 3432841, "pref_name": "3-(4-BROMOPHENYL)-1-(4-METHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "DDKSEIMPHBCIKS-NYYWCZLTSA-N", "inchi": "InChI=1S/C16H13BrO2/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11H,1H3/b11-4+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccc(Br)cc2"}, {"compound_id": 3257455, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(5-CHLORO-2-METHOXYPHENYL)-3-HYDROXY-", "inchikey": "WWXPGBMLOCYWLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClNO3/c1-23-17-7-6-13(19)10-15(17)20-18(22)14-8-11-4-2-3-5-12(11)9-16(14)21/h2-10,21H,1H3,(H,20,22)", "smiles": "COc1ccc(Cl)cc1NC(=O)c1c(O)cc2ccccc2c1"}, {"compound_id": 3232096, "pref_name": "1-ETHYL-3-PIPERIDINYL METHACRYLATE", "inchikey": "GMEGRHQQIYHJQC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H19NO2/c1-4-12-7-5-6-10(8-12)14-11(13)9(2)3/h10H,2,4-8H2,1,3H3", "smiles": "O=C(OC1CN(CC)CCC1)C(=C)C"}, {"compound_id": 3429437, "pref_name": "E-BENZOXAZOL-2-YL-N'-[1-(3-METHYL-PYRAZIN-2-YL)-ETHYLIDENE]-HYDRAZINE ", "inchikey": "YNKGWAULJYBWQF-VCHYOVAHSA-N", "inchi": "InChI=1S/C14H13N5O/c1-9-13(16-8-7-15-9)10(2)18-19-14-17-11-5-3-4-6-12(11)20-14/h3-8H,1-2H3,(H,17,19)/b18-10+", "smiles": "C\\C(=N/Nc1oc2ccccc2n1)\\c3nccnc3C"}, {"compound_id": 3203673, "pref_name": "TRIMETHYL-13-OXABICYCLO[10.1.0]TRIDECA-4,8-DIENE", "inchikey": "PUXIGTZUWRBNMW-RRMOSLQNSA-N", "inchi": "InChI=1S/C15H24O/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(14,3)16-13/h5,7-8,10,13H,4,6,9,11-12H2,1-3H3/b7-5-,10-8-", "smiles": "CC1(C)CC=C/CCC=C/CCC2OC12C"}, {"compound_id": 3202724, "pref_name": "ISOVALERYLGLUCURONIDE", "inchikey": "VOJAALAAOYUSCT-ZCLKDUABSA-N", "inchi": "InChI=1S/C11H18O8/c1-4(2)3-5(12)18-11-8(15)6(13)7(14)9(19-11)10(16)17/h4,6-9,11,13-15H,3H2,1-2H3,(H,16,17)/t6-,7-,8+,9-,11+/m0/s1", "smiles": "CC(C)CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O"}, {"compound_id": 3434496, "pref_name": "O,O'-DIISOPROPYLPHENYL[3-((S)-1-PHENYLETHYL)THIOUREIDO]METHYLPHOSPHONATE", "inchikey": "WERBVZHAUGHWMQ-YMXDCFFPSA-N", "inchi": "InChI=1S/C22H31N2O3PS/c1-16(2)26-28(25,27-17(3)4)21(20-14-10-7-11-15-20)24-22(29)23-18(5)19-12-8-6-9-13-19/h6-18,21H,1-5H3,(H2,23,24,29)/t18-,21?/m0/s1", "smiles": "CC(C)OP(=O)(OC(C)C)C(NC(=S)N[C@@H](C)c1ccccc1)c2ccccc2"}, {"compound_id": 3219518, "pref_name": "1-PYRROLIDINEPROPANAMINE", "inchikey": "VPBWZBGZWHDNKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2/c8-4-3-7-9-5-1-2-6-9/h1-8H2", "smiles": "NCCCN1CCCC1"}, {"compound_id": 3196684, "pref_name": "1-AMINO-4-((3-((HEXAHYDRO-2-OXO-1H-AZEPIN-1-YL)METHYL)-4-METHOXYPHENYL)AMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "CUNBYQPKMZMTFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N3O7S/c1-38-21-11-10-17(13-16(21)15-31-12-6-2-3-9-23(31)32)30-20-14-22(39(35,36)37)26(29)25-24(20)27(33)18-7-4-5-8-19(18)28(25)34/h4-5,7-8,10-11,13-14,30H,2-3,6,9,12,15,29H2,1H3,(H,35,36,37)", "smiles": "COc1c(CN2CCCCCC2=O)cc(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)O)cc1"}, {"compound_id": 3434843, "pref_name": "2-(2-CHLORO-4-(4-FLUOROPHENOXY)PHENYL)-1-METHOXY-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "ZLOMZPYYPBJPNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClFN3O3/c1-25-10-18(24,9-23-12-21-11-22-23)16-7-6-15(8-17(16)19)26-14-4-2-13(20)3-5-14/h2-8,11-12,24H,9-10H2,1H3", "smiles": "COCC(O)(Cn1cncn1)c2ccc(Oc3ccc(F)cc3)cc2Cl"}, {"compound_id": 3207591, "pref_name": "3-\u00df,17-A-DIHYDROXY-16-\u00df-METHYLPREGN-5-EN-20-ONE", "inchikey": "MDCCMZGGNCMFPQ-RGEWOSBMSA-N", "inchi": "InChI=1/C22H34O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h5,13,16-19,24-25H,6-12H2,1-4H3", "smiles": "C[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)C"}, {"compound_id": 3457354, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-4-METHOXYBENZENE SULFONAMIDE", "inchikey": "YQSBQDRTTUOZQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26FN3O6S/c1-32-18-6-8-20(9-7-18)34(30,31)26-17-10-12-23(13-11-17)21(28)27(22(29)25-23)14-15-33-19-4-2-16(24)3-5-19/h2-9,17,26H,10-15H2,1H3,(H,25,29)", "smiles": "COc1ccc(cc1)S(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc4ccc(F)cc4)C3=O"}, {"compound_id": 3248248, "pref_name": "TETRAETHYL ETHANE-1,1,2,2-TETRACARBOXYLATE", "inchikey": "UQSBVZIXVVORQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O8/c1-5-19-11(15)9(12(16)20-6-2)10(13(17)21-7-3)14(18)22-8-4/h9-10H,5-8H2,1-4H3", "smiles": "CCOC(=O)C(C(C(=O)OCC)C(=O)OCC)C(=O)OCC"}, {"compound_id": 3235827, "pref_name": "N-(1-BENZYL-4-(METHOXYMETHYL)PIPERIDIN-4-YL)-N-PHENYLPROPIONAMIDE", "inchikey": "RIGNIZMZYKGGHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O2/c1-3-22(26)25(21-12-8-5-9-13-21)23(19-27-2)14-16-24(17-15-23)18-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3", "smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(Cc2ccccc2)CC1"}, {"compound_id": 3215621, "pref_name": "5-PHENYLHYDANTOIN", "inchikey": "NXQJDVBMMRCKQG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8N2O2/c12-8-7(10-9(13)11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12,13)", "smiles": "O=C1NC(=O)C(N1)C=2C=CC=CC2"}, {"compound_id": 3215453, "pref_name": "2-ETHYL-3-METHYLPENTANAMIDE", "inchikey": "QRCJOCOSPZMDJY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)", "smiles": "O=C(N)C(CC)C(C)CC"}, {"compound_id": 2320824, "pref_name": "FORMESTANE", "inchikey": "OSVMTWJCGUFAOD-KZQROQTASA-N", "inchi": "InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1", "smiles": "C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12"}, {"compound_id": 3256370, "pref_name": "3-METHYLBUTYL 2-PHENYLETHYL ETHER", "inchikey": "BHQBQWOZHYUVTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3", "smiles": "CC(C)CCOCCc1ccccc1"}, {"compound_id": 3212036, "pref_name": "2,6-DIFLUORO-N-[[[2-METHYL-4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL]AMINO]CARBONYL]BENZAMIDE", "inchikey": "CMPKBGQTUDSZQK-UHFFFAOYSA-N", "inchi": "InChI=1/C18H12F8N2O3/c1-8-7-9(16(31,17(21,22)23)18(24,25)26)5-6-12(8)27-15(30)28-14(29)13-10(19)3-2-4-11(13)20/h2-7,31H,1H3,(H2,27,28,29,30)", "smiles": "O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(C=C2C)C(O)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3247484, "pref_name": "1,1,1-TRICHLORO-4-METHYLPENT-4-EN-2-OL", "inchikey": "LWWJZSNCITZYEB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9Cl3O/c1-4(2)3-5(10)6(7,8)9/h5,10H,1,3H2,2H3", "smiles": "ClC(Cl)(Cl)C(O)CC(=C)C"}, {"compound_id": 3260954, "pref_name": "BENZENAMINE, N-METHYL-N-PHENYL-", "inchikey": "DYFFAVRFJWYYQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3", "smiles": "CN(c1ccccc1)c1ccccc1"}, {"compound_id": 3211338, "pref_name": "ETHYL 4,4-DIFLUOROACETOACETATE", "inchikey": "CBDPWKVOPADMJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8F2O3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3", "smiles": "CCOC(=O)CC(=O)C(F)F"}, {"compound_id": 3237723, "pref_name": "2-[2-[2-[2-[2-[2-[1-[1-(1-DODECOXYPROPAN-2-YLOXY)PROPAN-2-YLOXY]PROPAN-2-YLOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHANOL (C12 ALCOHOL, 6 EO, 3 PO)", "inchikey": "YNYNOORLZMHNQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O10/c1-5-6-7-8-9-10-11-12-13-14-16-40-28-31(2)42-30-33(4)43-29-32(3)41-27-26-39-25-24-38-23-22-37-21-20-36-19-18-35-17-15-34/h31-34H,5-30H2,1-4H3", "smiles": "CCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3442717, "pref_name": "3-(4-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(4-METHOXYBENZYL)-2,6-DIOXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BENZONITRILE", "inchikey": "MEWPNTZNTKYBKJ-LKRITZJLSA-N", "inchi": "InChI=1S/C27H29N3O7/c1-27(2)36-24-23(34-4)22(35-25(24)37-27)20-13-21(31)30(18-7-5-6-17(12-18)14-28)26(32)29(20)15-16-8-10-19(33-3)11-9-16/h5-12,20,22-25H,13,15H2,1-4H3/t20?,22-,23+,24-,25-/m1/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C3CC(=O)N(C(=O)N3Cc4ccc(OC)cc4)c5cccc(c5)C#N"}, {"compound_id": 3260127, "pref_name": "ETHYL 2-BENZYL-1,3-DIOXOLANE-2-PROPIONATE", "inchikey": "XHEBDDMCCQGYRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O4/c1-2-17-14(16)8-9-15(18-10-11-19-15)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3", "smiles": "O=C(OCC)CCC1(OCCO1)CC=2C=CC=CC2"}, {"compound_id": 3195717, "pref_name": "1,2-ETHANEDIAMINE, N-[2-(DIETHYLAMINO)ETHYL]-N',N'-DIETHYL-N-PHENYL-", "inchikey": "FPVVUDMZUOYOEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H33N3/c1-5-19(6-2)14-16-21(17-15-20(7-3)8-4)18-12-10-9-11-13-18/h9-13H,5-8,14-17H2,1-4H3", "smiles": "CCN(CC)CCN(CCN(CC)CC)c1ccccc1"}, {"compound_id": 3254901, "pref_name": "1-(2,5-DIFLUOROPHENYL)ETHAN-1-ONE", "inchikey": "HLAFIZUVVWJAKL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3", "smiles": "O=C(C1=CC(F)=CC=C1F)C"}, {"compound_id": 3246151, "pref_name": "4-CHLORO-3,5-XYLYLOXYACETIC ACID", "inchikey": "IJOSXVVFEKXIGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO3/c1-6-3-8(14-5-9(12)13)4-7(2)10(6)11/h3-4H,5H2,1-2H3,(H,12,13)", "smiles": "Cc1cc(OCC(=O)O)cc(C)c1Cl"}, {"compound_id": 3454483, "pref_name": "COUMOXYSTROBIN", "inchikey": "CWVRPJSBNHNJSI-XQNSMLJCSA-N", "inchi": "InChI=1S/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3/b23-16+", "smiles": "CCCCC1=C(C)c2ccc(OCc3ccccc3\\C(=C/OC)\\C(=O)OC)cc2OC1=O"}, {"compound_id": 3260219, "pref_name": "ISOXANTHANOL", "inchikey": "IQAWVYINTAIBSH-QKAHUKPJSA-N", "smiles": "C[C@H]1C[C@H]2[C@H](CC=C1[C@@H](C[C@@H](C)OC(=O)C)O)C(=C)C(=O)O2"}, {"compound_id": 3238040, "pref_name": "TRIS(HYDROXYMETHYL)OCTADECYLUREA", "inchikey": "WYFIXSDBJXLLNW-UHFFFAOYSA-N", "inchi": "InChI=1/C22H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-25)22(28)24(20-26)21-27/h25-27H,2-21H2,1H3", "smiles": "O=C(N(CO)CO)N(CO)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3219464, "pref_name": "1,2-BENZENEDICARBONITRILE, 4-AMINO-", "inchikey": "RRCAJFYQXKPXOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,11H2", "smiles": "Nc1ccc(C#N)c(c1)C#N"}, {"compound_id": 3239222, "pref_name": "2-HYDROXY-5-{[(4-PHENYLBUTAN-2-YL)AMINO]ACETYL}BENZAMIDE", "inchikey": "BHKMAOIKHVZJCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,21-22H,7-8,12H2,1H3,(H2,20,24)", "smiles": "CC(CCc1ccccc1)NCC(=O)c1ccc(O)c(c1)C(N)=O"}, {"compound_id": 3456578, "pref_name": "N-(5-(4-ISOPROPYLPHENYL)-1,3,4-THIADIAZOL-2-YL)-2,6-DIMETHOXYBENZAMIDE", "inchikey": "GWVOEMZHIUDAPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O3S/c1-12(2)13-8-10-14(11-9-13)19-22-23-20(27-19)21-18(24)17-15(25-3)6-5-7-16(17)26-4/h5-12H,1-4H3,(H,21,23,24)", "smiles": "COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccc(cc3)C(C)C"}, {"compound_id": 3198476, "pref_name": "BENZENAMINE, 2-ETHYL-N-(2-ETHYLPHENYL)-, (TRIPROPENYL) DERIVS.", "inchikey": "CJFAGAXJFSYDLE-UHFFFAOYSA-N", "inchi": "InChI=1/C25H31N/c1-6-12-19-17-21(14-8-3)23(10-5)25(18-19)26-24-16-11-15-20(13-7-2)22(24)9-4/h6-8,11,15-18,26H,1-3,9-10,12-14H2,4-5H3", "smiles": "C=CCC=1C=C(NC2=CC=CC(=C2CC)CC=C)C(=C(C1)CC=C)CC"}, {"compound_id": 3250580, "pref_name": "N-(ISOPROPYL)-1-[[3-METHYL-4-[(3-METHYLPHENYL)AZO]PHENYL]AZO]NAPHTHALEN-2-AMINE", "inchikey": "UREQBJPSEDPPCT-UHFFFAOYSA-N", "inchi": "InChI=1/C27H27N5/c1-18(2)28-26-14-12-21-9-5-6-11-24(21)27(26)32-30-23-13-15-25(20(4)17-23)31-29-22-10-7-8-19(3)16-22/h5-18,28H,1-4H3", "smiles": "N(=NC1=CC=C(N=NC2=C(C=CC=3C=CC=CC32)NC(C)C)C=C1C)C4=CC=CC(=C4)C"}, {"compound_id": 3453935, "pref_name": "(4-CHLOROPHENYL)(2,6-DIMETHYL-4-(P-TOLYLAMINO)-3,4-DIHYDROQUINOLIN-1(2H)-YL)METHANONE", "inchikey": "IOWNGZFGTXBYQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25ClN2O/c1-16-4-11-21(12-5-16)27-23-15-18(3)28(24-13-6-17(2)14-22(23)24)25(29)19-7-9-20(26)10-8-19/h4-14,18,23,27H,15H2,1-3H3", "smiles": "CC1CC(Nc2ccc(C)cc2)c3cc(C)ccc3N1C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3443291, "pref_name": "6-(4-(3,4,5-TRIMETHOXYBENZYLAMINO)PHENYL)-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE", "inchikey": "WTJCWGFFKGNJSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O4/c1-25-17-10-13(11-18(26-2)20(17)27-3)12-21-15-6-4-14(5-7-15)16-8-9-19(24)23-22-16/h4-7,10-11,21H,8-9,12H2,1-3H3,(H,23,24)", "smiles": "COc1cc(CNc2ccc(cc2)C3=NNC(=O)CC3)cc(OC)c1OC"}, {"compound_id": 3259388, "pref_name": "CYCLOHEXYLBUTAN-1-OL", "inchikey": "NZEBWPHHIQAVOH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c11-9-5-4-8-10-6-2-1-3-7-10/h10-11H,1-9H2", "smiles": "OCCCCC1CCCCC1"}, {"compound_id": 3254943, "pref_name": "BROMOFENOXIM", "inchikey": "XTFNPKDYCLFGPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H", "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])ONC=C2C=C(C(=O)C(=C2)Br)Br"}, {"compound_id": 3460773, "pref_name": "(E)-METHYL3-(4-NITROPHENYL)-2-((5-OXO-4-(4-(TRIFLUOROMETHYL)PHENYL)-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)ACRYLATE", "inchikey": "QSBGXNDSYITOKG-JLHYYAGUSA-N", "inchi": "InChI=1S/C19H14F3N5O5/c1-32-17(28)13(10-12-2-6-16(7-3-12)27(30)31)11-25-18(29)26(24-23-25)15-8-4-14(5-9-15)19(20,21)22/h2-10H,11H2,1H3/b13-10+", "smiles": "COC(=O)\\C(=C\\c1ccc(cc1)[N+](=O)[O-])\\CN2N=NN(C2=O)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3459305, "pref_name": "(E)-N'-(3,5-DIBROMO-2-HYDROXYBENZYLIDENE)-2-((4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETOHYDRAZIDE", "inchikey": "UUCHOMGSDIVUMG-RPPGKUMJSA-N", "inchi": "InChI=1S/C22H16Br2N6O2S/c23-16-10-15(20(32)18(24)11-16)12-26-27-19(31)13-33-22-29-28-21(14-6-8-25-9-7-14)30(22)17-4-2-1-3-5-17/h1-12,32H,13H2,(H,27,31)/b26-12+", "smiles": "Oc1c(Br)cc(Br)cc1\\C=N\\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4"}, {"compound_id": 3431746, "pref_name": "(2R,3R)-7-METHANESULFONYL-3-(2,4,5-TRIFLUORO-PHENYL)-1,2,3,4-TETRAHYDRO-BENZO[4,5]IMIDAZO[1,2-A]PYRIDIN-2-YLAMINE", "inchikey": "HJJAYSSCWGUPKO-ABAIWWIYSA-N", "inchi": "InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1", "smiles": "CS(=O)(=O)c1ccc2c(c1)nc3C[C@@H]([C@@H](N)Cn23)c4cc(F)c(F)cc4F"}, {"compound_id": 3250678, "pref_name": "4-CYCLOHEXYL-3,3-DIMETHYLBUTAN-2-ONE", "inchikey": "MQIJHKKGQRWBMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-10(13)12(2,3)9-11-7-5-4-6-8-11/h11H,4-9H2,1-3H3", "smiles": "CC(=O)C(C)(C)CC1CCCCC1"}, {"compound_id": 3426847, "pref_name": "FOSFOSAL", "inchikey": "FFKUDWZICMJVPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)", "smiles": "OC(=O)c1ccccc1OP(=O)(O)O"}, {"compound_id": 3223843, "pref_name": "3-(TERT-BUTYLDIOXY)-3-(4-CHLOROPHENYL)PHTHALIDE", "inchikey": "HUIRLOSIYSITTB-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17ClO4/c1-17(2,3)22-23-18(12-8-10-13(19)11-9-12)15-7-5-4-6-14(15)16(20)21-18/h4-11H,1-3H3", "smiles": "O=C1OC(OOC(C)(C)C)(C2=CC=C(Cl)C=C2)C=3C=CC=CC13"}, {"compound_id": 3456949, "pref_name": "N-(1-ETHYL-1-METHYL-PROP-2-YNYL)-4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "XWALQLJJRQAAAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O3S/c1-7-19(4,8-2)21-18(22)17-16(20-12(3)25-17)13-9-10-14(23-5)15(11-13)24-6/h1,9-11H,8H2,2-6H3,(H,21,22)", "smiles": "CCC(C)(NC(=O)c1sc(C)nc1c2ccc(OC)c(OC)c2)C#C"}, {"compound_id": 3435161, "pref_name": "3-(PHENYLSULFONYLMETHYL)-N4,N5-DIPROPYLISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "RIEARTCKUAEYNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O5S/c1-3-10-19-17(22)15-14(21-26-16(15)18(23)20-11-4-2)12-27(24,25)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,22)(H,20,23)", "smiles": "CCCNC(=O)c1onc(CS(=O)(=O)c2ccccc2)c1C(=O)NCCC"}, {"compound_id": 3261056, "pref_name": "1H-ANTHRA(2,3-D)TRIAZOLE-5,10-DIONE", "inchikey": "LSBFHEKUKJOTOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7N3O2/c18-13-7-3-1-2-4-8(7)14(19)10-6-12-11(5-9(10)13)15-17-16-12/h1-6H,(H,15,16,17)", "smiles": "O=C1c2ccccc2C(=O)c2cc3n[nH]nc3cc12"}, {"compound_id": 3426991, "pref_name": "(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-BIS(ACETYLOXY)-9-[2-(DIETHYLAMINO)ETHOXY]-1,11-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "KDCGTXXXHYZJRK-OZWSTCGBSA-N", "inchi": "InChI=1S/C53H66N2O14/c1-9-55(10-2)26-27-64-38-28-39-52(30-65-39,69-33(5)57)44-46(68-48(61)36-24-18-13-19-25-36)53(63)29-37(31(3)40(50(53,6)7)43(66-32(4)56)45(59)51(38,44)8)67-49(62)42(58)41(34-20-14-11-15-21-34)54-47(60)35-22-16-12-17-23-35/h11-25,37-39,41-46,58-59,63H,9-10,26-30H2,1-8H3,(H,54,60)/t37-,38-,39+,41-,42+,43+,44-,45-,46-,51+,52-,53+/m0/s1", "smiles": "CCN(CC)CCO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)[C@H](O)[C@]13C)C5(C)C)C"}, {"compound_id": 3447678, "pref_name": "3-(4-CHLOROPHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "BWTDXURAMREMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClNO3/c1-7(2)10-11(15)14(12(16)17-10)9-5-3-8(13)4-6-9/h3-6H,1-2H3", "smiles": "CC(=C1OC(=O)N(C1=O)c2ccc(Cl)cc2)C"}, {"compound_id": 3217000, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-(DECYLOXY)-", "inchikey": "VCYXELFOIWRYLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO/c1-2-3-4-5-6-7-8-9-18-25-23-16-14-22(15-17-23)21-12-10-20(19-24)11-13-21/h10-17H,2-9,18H2,1H3", "smiles": "CCCCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3219479, "pref_name": "3-OCTYN-1-OL", "inchikey": "LRZGRGVRZSDRTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-4,7-8H2,1H3", "smiles": "CCCCC#CCCO"}, {"compound_id": 3439516, "pref_name": "N,N-DIETHYL-2-(5-PHENYL-1H-1,2,4-TRIAZOL-3-YLTHIO)ETHANAMINE", "inchikey": "SERNQHUIJZJVAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4S/c1-3-18(4-2)10-11-19-14-15-13(16-17-14)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,15,16,17)", "smiles": "CCN(CC)CCSc1n[nH]c(n1)c2ccccc2"}, {"compound_id": 3232402, "pref_name": "N-NITROSO-N-METHYLURETHANE", "inchikey": "CAUBWLYZCDDYEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3", "smiles": "CCOC(=O)N(C)N=O"}, {"compound_id": 3245286, "pref_name": "2-METHOXY-1-NAPHTHOIC ACID", "inchikey": "OSTYZAHQVPMQHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-7H,1H3,(H,13,14)", "smiles": "COc1ccc2ccccc2c1C(=O)O"}, {"compound_id": 3195902, "pref_name": "2,2',2''-NITRILOTRISACETONITRILE", "inchikey": "LJAIDEYQVIJERM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4/c7-1-4-10(5-2-8)6-3-9/h4-6H2", "smiles": "N#CCN(CC#N)CC#N"}, {"compound_id": 3455516, "pref_name": "3-(4-DIMETHYLAMINOBENZYLIDENE)MYOSMINE", "inchikey": "MBQYGNKWDUYWGR-NTCAYCPXSA-N", "inchi": "InChI=1S/C18H19N3/c1-21(2)17-7-5-14(6-8-17)12-15-9-11-20-18(15)16-4-3-10-19-13-16/h3-8,10,12-13H,9,11H2,1-2H3/b15-12+", "smiles": "CN(C)c1ccc(\\C=C\\2/CCN=C2c3cccnc3)cc1"}, {"compound_id": 3250429, "pref_name": "3-BUTENOIC ACID, METHYL ESTER", "inchikey": "GITITJADGZYSRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3H,1,4H2,2H3", "smiles": "COC(=O)CC=C"}, {"compound_id": 3238062, "pref_name": "SODIUM 1-METHYL CIS-CAMPHORATE", "inchikey": "PKYIOHOCVMTMTM-VNYQHEISSA-M", "inchi": "InChI=1S/C11H18O4/c1-10(2)7(8(12)13)5-6-11(10,3)9(14)15-4/h7H,5-6H2,1-4H3,(H,12,13)/t7-,11-/m0/s1", "smiles": "[Na+].COC(=O)C1(C)CCC(C(=O)[O-])C1(C)C"}, {"compound_id": 3241453, "pref_name": "FORMIC ACID, 4-METHYLPHENYL ESTER", "inchikey": "NEIANUMOAXBNRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-7-2-4-8(5-3-7)10-6-9/h2-6H,1H3", "smiles": "Cc1ccc(OC=O)cc1"}, {"compound_id": 3207109, "pref_name": "2,3-DIBROMOBIPHENYL", "inchikey": "ODVMOIOUMCXTPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8H", "smiles": "BrC1=CC=CC(=C1Br)C1=CC=CC=C1"}, {"compound_id": 3232829, "pref_name": "1,2-PHENYLENEDIAMINE", "inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2", "smiles": "Nc1ccccc1N"}, {"compound_id": 3248260, "pref_name": "(\u00b1)-1-BENZOYL-N,N-DIHEXYL-5-OXOPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "PYZKOIZVQCSZBO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H36N2O3/c1-3-5-7-12-18-25(19-13-8-6-4-2)24(29)21-16-17-22(27)26(21)23(28)20-14-10-9-11-15-20/h9-11,14-15,21H,3-8,12-13,16-19H2,1-2H3", "smiles": "O=C(C=1C=CC=CC1)N2C(=O)CCC2C(=O)N(CCCCCC)CCCCCC"}, {"compound_id": 3244927, "pref_name": "1H,3H-BENZO(1,2-C:4,5-C')DIFURAN-1,3,5,7-TETRONE", "inchikey": "ANSXAPJVJOKRDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H2O6/c11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-2H", "smiles": "O=c1oc(=O)c2cc3c(cc12)c(=O)oc3=O"}, {"compound_id": 3460639, "pref_name": "N-(2-(2-CHLOROPHENYLAMINO)-2-OXOETHYL)BENZAMIDE", "inchikey": "RSEKBTSDOYKIKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2O2/c16-12-8-4-5-9-13(12)18-14(19)10-17-15(20)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,20)(H,18,19)", "smiles": "Clc1ccccc1NC(=O)CNC(=O)c2ccccc2"}, {"compound_id": 3455481, "pref_name": "2-(CYANOMETHYLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "JURCQQRTWWLWHP-BJMVGYQFSA-N", "inchi": "InChI=1S/C6H6N4O2/c1-12-10-5(4-8)6(11)9-3-2-7/h3H2,1H3,(H,9,11)/b10-5+", "smiles": "CO\\N=C(/C#N)\\C(=O)NCC#N"}, {"compound_id": 3230593, "pref_name": "2,3-EPOXYPROPYL NITRATE", "inchikey": "ADZAAKGRMMGJKM-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5NO4/c5-4(6)8-2-3-1-7-3/h3H,1-2H2", "smiles": "O=[N+]([O-])OCC1OC1"}, {"compound_id": 3249796, "pref_name": "PHENOL, 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITRO-, ACETATE (ESTER)", "inchikey": "PSWSPFSDVZVVDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClF3NO5/c1-8(21)24-14-7-10(3-4-12(14)20(22)23)25-13-5-2-9(6-11(13)16)15(17,18)19/h2-7H,1H3", "smiles": "CC(=O)Oc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1N(=O)=O"}, {"compound_id": 3245716, "pref_name": "ETHYLMORPHINE", "inchikey": "OGDVEMNWJVYAJL-LEPYJNQMSA-N", "inchi": "InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1", "smiles": "CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C"}, {"compound_id": 3238449, "pref_name": "DIALLYL DISULFIDE", "inchikey": "PFRGXCVKLLPLIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2", "smiles": "C=CCSSCC=C"}, {"compound_id": 3194432, "pref_name": "6-METHOXY-2-(4-METHOXYPHENYL)BENZO(B)THIOPHENE", "inchikey": "HRWAGCVMOGWQJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O2S/c1-17-13-6-3-11(4-7-13)15-9-12-5-8-14(18-2)10-16(12)19-15/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)c1cc2ccc(OC)cc2s1"}, {"compound_id": 3194545, "pref_name": "SODIUM 2-[4-[(4-HYDROXYBIPHENYL-3-YL)AZO]PHENOXY]ETHYL SULPHATE", "inchikey": "RXWFEYPZHNITEP-UHFFFAOYSA-M", "inchi": "InChI=1/C20H18N2O6S.Na/c23-20-11-6-16(15-4-2-1-3-5-15)14-19(20)22-21-17-7-9-18(10-8-17)27-12-13-28-29(24,25)26;/h1-11,14,23H,12-13H2,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OCCOC1=CC=C(N=NC=2C=C(C=CC2O)C=3C=CC=CC3)C=C1"}, {"compound_id": 3220255, "pref_name": "CARBONOCHLORIDIC ACID, 2-METHYL-2-PROPENYL ESTER", "inchikey": "MGDDPXJDBGFXCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO2/c1-4(2)3-8-5(6)7/h1,3H2,2H3", "smiles": "CC(=C)COC(=O)Cl"}, {"compound_id": 3214289, "pref_name": "BENZENEPROPANAMIDE, 3-[[[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]ACETYL]AMINO]-N-(2-METHOXYPHENYL)-.BETA.-OXO-", "inchikey": "JFJMYNRTYJNQHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H42N2O5/c1-8-33(3,4)24-17-18-29(26(20-24)34(5,6)9-2)41-22-32(39)35-25-14-12-13-23(19-25)28(37)21-31(38)36-27-15-10-11-16-30(27)40-7/h10-20H,8-9,21-22H2,1-7H3,(H,35,39)(H,36,38)", "smiles": "CCC(C)(C)c1ccc(OCC(=O)Nc2cc(ccc2)C(=O)CC(=O)Nc2c(OC)cccc2)c(c1)C(C)(C)CC"}, {"compound_id": 3228287, "pref_name": "2,5-DIBROMOPYRIDINE", "inchikey": "ZHXUWDPHUQHFOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Br2N/c6-4-1-2-5(7)8-3-4/h1-3H", "smiles": "Brc1cnc(Br)cc1"}, {"compound_id": 3210355, "pref_name": "CROTOXYPHOS", "inchikey": "XXXSILNSXNPGKG-ZHACJKMWSA-N", "inchi": "InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+", "smiles": "COP(=O)(OC)OC(C)=CC(=O)OC(C)c1ccccc1"}, {"compound_id": 3431515, "pref_name": "8-HYDROXY-3-PHENYL-6-(2-(PROPYLAMINO)ETHOXY)-5-HYDROXY-2-PHENYL-4H-CHROMEN-4-ONE ", "inchikey": "OPEIRBWEZYBFFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO4/c1-2-8-21-9-10-24-15-11-16(22)20-17(23)13-18(25-19(20)12-15)14-6-4-3-5-7-14/h3-7,11-13,21-22H,2,8-10H2,1H3", "smiles": "CCCNCCOc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3237052, "pref_name": "HERATOMIN", "inchikey": "DSDJMMMGDPDPIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-10(2)5-7-18-13-9-11-3-4-14(17)20-15(11)12-6-8-19-16(12)13/h3-6,8-9H,7H2,1-2H3", "smiles": "CC(C)=CCOC1=CC2=C(OC(=O)C=C2)C2=C1OC=C2"}, {"compound_id": 3207252, "pref_name": "DIETHYLENETRIAMINETETRA(METHYLENEPHOSPHONIC ACID), SODIUM SALT", "inchikey": "XYSFRIIIGOVHSH-UHFFFAOYSA-H", "inchi": "InChI=1S/C7H22N3O9P3.6Na/c8-1-2-9(5-20(11,12)13)3-4-10(6-21(14,15)16)7-22(17,18)19;;;;;;/h1-8H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19);;;;;;/q;6*+1/p-6", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].NCCN(CCN(CP([O-])([O-])=O)CP([O-])([O-])=O)CP([O-])([O-])=O"}, {"compound_id": 3436833, "pref_name": "8-(1,3-DIOXOISOINDOLIN-2-YL)-N-HYDROXYOCTANAMIDE", "inchikey": "WNUTVVMCVVRFPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O4/c19-14(17-22)10-4-2-1-3-7-11-18-15(20)12-8-5-6-9-13(12)16(18)21/h5-6,8-9,22H,1-4,7,10-11H2,(H,17,19)", "smiles": "ONC(=O)CCCCCCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3242561, "pref_name": "4-METHYLUMBELLIFERYL-\u0391-D-GLUCOPYRANOSIDE", "inchikey": "YUDPTGPSBJVHCN-JZYAIQKZSA-N", "inchi": "InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1", "smiles": "O=C/2Oc3cc(OC1OC(C(O)C(O)C1O)CO)ccc3C(=C2)C"}, {"compound_id": 3447485, "pref_name": "N-(3-(3-(TRIFLUOROMETHYL)PHENOXY)-1-METHYL-1H-PYRAZOL-4-YL)-2,4-DIFLUOROBENZAMIDE", "inchikey": "XRDMPGVTZCUKQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12F5N3O2/c1-26-9-15(24-16(27)13-6-5-11(19)8-14(13)20)17(25-26)28-12-4-2-3-10(7-12)18(21,22)23/h2-9H,1H3,(H,24,27)", "smiles": "Cn1cc(NC(=O)c2ccc(F)cc2F)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3259229, "pref_name": "DIMETHYL 3-HYDROXY-3-METHYLGLUTARATE", "inchikey": "ANEMYUYZEOZEJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O5/c1-8(11,4-6(9)12-2)5-7(10)13-3/h11H,4-5H2,1-3H3", "smiles": "COC(=O)CC(C)(O)CC(=O)OC"}, {"compound_id": 3194491, "pref_name": "{4-AMINO-1-[(4-CHLOROPHENYL)METHYL]-2-METHYL-5-PHENYL-1H-PYRROL-3-YL}(PHENYL)METHANONE", "inchikey": "KGXYGMKEFDUWNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21ClN2O/c1-17-22(25(29)20-10-6-3-7-11-20)23(27)24(19-8-4-2-5-9-19)28(17)16-18-12-14-21(26)15-13-18/h2-15H,16,27H2,1H3", "smiles": "CC1=C(C(=C(N1CC2=CC=C(C=C2)Cl)C3=CC=CC=C3)N)C(=O)C4=CC=CC=C4"}, {"compound_id": 3258876, "pref_name": "2-METHYLBUTYL ISOBUTYRATE", "inchikey": "DUAXUBMIVRZGCO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3", "smiles": "O=C(OCC(C)CC)C(C)C"}, {"compound_id": 3226880, "pref_name": "2,5-DIOXO-4-OXAZOLIDINEPROPIONAMIDE", "inchikey": "UBAGQWVWTSZVDI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8N2O4/c7-4(9)2-1-3-5(10)12-6(11)8-3/h3H,1-2H2,(H2,7,9)(H,8,11)", "smiles": "O=C1OC(=O)C(N1)CCC(=O)N"}, {"compound_id": 3454842, "pref_name": "BENZOIC ACID(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4,12-DIACETOXY-2,3-DIHYDROX Y-2,6,10,10-TETRAMETHYL-7-STYRYLOXY-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-5-YL ESTER", "inchikey": "NYAPYPKNYHNAGZ-FRLDFIHHSA-N", "inchi": "InChI=1S/C34H40O10/c1-20(35)41-26-27(37)33(6,39)34-28(42-21(2)36)24(31(3,4)44-34)19-25(40-18-17-22-13-9-7-10-14-22)32(34,5)29(26)43-30(38)23-15-11-8-12-16-23/h7-18,24-29,37,39H,19H2,1-6H3/b18-17+/t24-,25+,26-,27+,28-,29+,32-,33+,34-/m1/s1", "smiles": "CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](O\\C=C\\c4ccccc4)[C@]2(C)[C@H]1OC(=O)c5ccccc5)[C@H]3OC(=O)C"}, {"compound_id": 3222160, "pref_name": "FENAMINOSULF", "inchikey": "IWDQPCIQCXRBQP-RRABGKBLSA-M", "inchi": "InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1/b10-9+;", "smiles": "CN(C)C1=CC=C(C=C1)/N=N/S(=O)(=O)[O-].[Na+]"}, {"compound_id": 3441856, "pref_name": "6-ISOPROPYL-4-METHYL-2H-PYRAN-2-ONE", "inchikey": "YYWNAZJLTICGGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-6(2)8-4-7(3)5-9(10)11-8/h4-6H,1-3H3", "smiles": "CC(C)C1=CC(=CC(=O)O1)C"}, {"compound_id": 3248604, "pref_name": "GUAIACOL BENZOATE", "inchikey": "IZYQCDNLUPLXOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-16-12-9-5-6-10-13(12)17-14(15)11-7-3-2-4-8-11/h2-10H,1H3", "smiles": "COc1c(OC(=O)c2ccccc2)cccc1"}, {"compound_id": 3237650, "pref_name": "2-PROPYLHEPTAN-1-AL", "inchikey": "FEFNFOUJRMDJFO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-3-5-6-8-10(9-11)7-4-2/h9-10H,3-8H2,1-2H3", "smiles": "O=CC(CCC)CCCCC"}, {"compound_id": 2322224, "pref_name": "BIFENDATE", "inchikey": "JMZOMFYRADAWOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3", "smiles": "COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2"}, {"compound_id": 3435289, "pref_name": "4-(3-((2-NITROPHENYL)DISULFANYL)-1H-1,2,4-TRIAZOL-5-YL)PYRIDINE", "inchikey": "SDZYRBWWDQAQAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N5O2S2/c19-18(20)10-3-1-2-4-11(10)21-22-13-15-12(16-17-13)9-5-7-14-8-6-9/h1-8H,(H,15,16,17)", "smiles": "[O-][N+](=O)c1ccccc1SSc2n[nH]c(n2)c3ccncc3"}, {"compound_id": 3224989, "pref_name": "1-BROMO-4-(METHYLSULPHONYL)BENZENE", "inchikey": "FJLFSYRGFJDJMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3", "smiles": "CS(=O)(=O)c1ccc(Br)cc1"}, {"compound_id": 3199246, "pref_name": "2H-3,7-METHANOAZACYCLOUNDECINO(5,4-B)INDOLE-9-CARBOXYLIC ACID, 7-ETHYL-1,4,5,6,7,8,9,10-OCTAHYDRO-, METHYL ESTER, (7S-(7R*,9S*))- ((+)-VINCADINE)", "inchikey": "JFLTVMWSBAMWAW-UTKZUKDTSA-N", "inchi": "InChI=1S/C21H28N2O2/c1-3-21-10-6-11-23(14-21)12-9-16-15-7-4-5-8-18(15)22-19(16)17(13-21)20(24)25-2/h4-5,7-8,17,22H,3,6,9-14H2,1-2H3/t17-,21+/m1/s1", "smiles": "CC[C@@]12CCCN(C1)CCC1=C(NC3=CC=CC=C13)[C@@H](C2)C(=O)OC"}, {"compound_id": 3240825, "pref_name": "3,4-DIMETHYLPENT-1-EN-3-OL", "inchikey": "PGFSFOKKOCLHFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O/c1-5-7(4,8)6(2)3/h5-6,8H,1H2,2-4H3", "smiles": "OC(C=C)(C)C(C)C"}, {"compound_id": 3234187, "pref_name": "2-AMINO-A-METHYLBENZYL ALCOHOL", "inchikey": "WBIYLDMSLIXZJK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,9H2,1H3", "smiles": "OC(C=1C=CC=CC1N)C"}, {"compound_id": 3204955, "pref_name": "METHYL 5-OXO-L-PROLINATE", "inchikey": "HQGPKMSGXAUKHT-BYPYZUCNSA-N", "inchi": "InChI=1S/C17H14F3N3S2/c1-21-16(23-15-4-2-3-13(9-15)17(18,19)20)25-10-12-5-7-14(8-6-12)22-11-24/h2-9H,10H2,1H3,(H,21,23)", "smiles": "CN=C(Nc1cc(ccc1)C(F)(F)F)SCc1ccc(cc1)N=C=S"}, {"compound_id": 3228532, "pref_name": "PROPANENITRILE, 3-[[2-(ACETYLOXY)ETHYL][4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]AMINO]-", "inchikey": "XSTSGWJEOIPFED-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN5O4/c1-14(26)29-12-11-24(10-2-9-21)16-5-3-15(4-6-16)22-23-19-8-7-17(25(27)28)13-18(19)20/h3-8,13H,2,10-12H2,1H3/b23-22+", "smiles": "CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3249127, "pref_name": "N-BUTYL-O-TOLUENESULPHONAMIDE", "inchikey": "ZBHYNHDKSANFJN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17NO2S/c1-3-4-9-12-15(13,14)11-8-6-5-7-10(11)2/h5-8,12H,3-4,9H2,1-2H3", "smiles": "O=S(=O)(NCCCC)C=1C=CC=CC1C"}, {"compound_id": 3454301, "pref_name": "9-CARBOXYNONANE-3,4-DIAMINIUM CHLORIDE", "inchikey": "RNVQNZAXGQDXIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N2O2.2ClH/c1-2-8(11)9(12)6-4-3-5-7-10(13)14;;/h8-9H,2-7,11-12H2,1H3,(H,13,14);2*1H", "smiles": "Cl.Cl.CCC(N)C(N)CCCCCC(=O)O"}, {"compound_id": 3228652, "pref_name": "BISPHENOL A GLYCIDYL METHACRYLATE", "inchikey": "AMFGWXWBFGVCKG-UHFFFAOYNA-N", "inchi": "InChI=1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3/t23-,24+", "smiles": "CC(=C)C(=O)OCC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(O)COC(=O)C(=C)C)cc1"}, {"compound_id": 3222283, "pref_name": "[1,1'-BIPHENYL]-4,4'-DICARBONITRILE", "inchikey": "KAXYYLCSSXFXKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H", "smiles": "N#Cc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3446477, "pref_name": "LITHIUM 3-(3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YLAMINO)ISONICOTINATE", "inchikey": "PRWGQNAMKAATAR-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H12F4N2O3.Li/c20-15-9-12(11-2-1-3-13(8-11)28-19(21,22)23)4-5-16(15)25-17-10-24-7-6-14(17)18(26)27;/h1-10,25H,(H,26,27);/q;+1/p-1", "smiles": "[Li+].[O-]C(=O)c1ccncc1Nc2ccc(cc2F)c3cccc(OC(F)(F)F)c3"}, {"compound_id": 3435341, "pref_name": "N,N'-BIS(3-NITROBENZYLIDENE)PROPANE-1,3-DIAMINE", "inchikey": "BNRJDAHWNVAPAO-KLCVKJMQSA-N", "inchi": "InChI=1S/C17H16N4O4/c22-20(23)16-6-1-4-14(10-16)12-18-8-3-9-19-13-15-5-2-7-17(11-15)21(24)25/h1-2,4-7,10-13H,3,8-9H2/b18-12+,19-13+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\CCC\\N=C\\c2cccc(c2)[N+](=O)[O-])c1"}, {"compound_id": 3242507, "pref_name": "DISODIUM 4-[[4-[(SULPHONATOMETHYL)AMINO]PHENYL]AZO]BENZENESULPHONATE", "inchikey": "NMFOJQBHWJIIEY-UHFFFAOYSA-L", "inchi": "InChI=1/C13H13N3O6S2.2Na/c17-23(18,19)9-14-10-1-3-11(4-2-10)15-16-12-5-7-13(8-6-12)24(20,21)22;;/h1-8,14H,9H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(C=C2)NCS(=O)(=O)[O-])C=C1"}, {"compound_id": 2123610, "pref_name": "DEFLAZACORT", "inchikey": "FBHSPRKOSMHSIF-GRMWVWQJSA-N", "inchi": "InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C"}, {"compound_id": 3205467, "pref_name": "FORMICIN", "inchikey": "HWJHZLJIIWOTGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-3(6)4-2-5/h5H,2H2,1H3,(H,4,6)", "smiles": "CC(=O)NCO"}, {"compound_id": 3257414, "pref_name": "1-NITROSO-2-(3-PYRIDINYL)-2-PYRROLIDINOL", "inchikey": "XSFLWWFLOHDYKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3O2/c13-9(4-2-6-12(9)11-14)8-3-1-5-10-7-8/h1,3,5,7,13H,2,4,6H2", "smiles": "c1cc(cnc1)C1(CCCN1N=O)O"}, {"compound_id": 3440999, "pref_name": "(5Z)-3(4-BROMOBENZYL)-5-(4-BROMOBENZYLIDENE)-5H-FURAN-2-ONE", "inchikey": "WNXNBOVYRAQZPZ-LICLKQGHSA-N", "inchi": "InChI=1S/C18H12Br2O2/c19-15-5-1-12(2-6-15)9-14-11-17(22-18(14)21)10-13-3-7-16(20)8-4-13/h1-8,10-11H,9H2/b17-10+", "smiles": "Brc1ccc(CC2=C\\C(=C/c3ccc(Br)cc3)\\OC2=O)cc1"}, {"compound_id": 3456457, "pref_name": "3-BUTOXY-5-(((6-CHLOROPYRIDIN-3-YL)METHYL)(ETHYL)AMINO)-1,2-DIMETHYL-4-NITRO-2,3-DIHYDRO-1H-PYRROL-2-OL", "inchikey": "DPCYMSIIVSZILS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27ClN4O4/c1-5-7-10-27-16-15(23(25)26)17(21(4)18(16,3)24)22(6-2)12-13-8-9-14(19)20-11-13/h8-9,11,16,24H,5-7,10,12H2,1-4H3", "smiles": "CCCCOC1C(=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1(C)O)[N+](=O)[O-]"}, {"compound_id": 3215422, "pref_name": "2-[(AMINOCARBONYL)OXY]ETHYL ETHYL (HYDROXYMETHYL)PHOSPHONATE", "inchikey": "UCLMAMCZTXSICG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14NO6P/c1-2-12-14(10,5-8)13-4-3-11-6(7)9/h8H,2-5H2,1H3,(H2,7,9)", "smiles": "O=C(OCCOP(=O)(OCC)CO)N"}, {"compound_id": 3197492, "pref_name": "METHYL FLUORONE BLACK", "inchikey": "TZVNNUHRZXQCHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O5/c1-6-7-2-9(15)11(17)4-13(7)19-14-5-12(18)10(16)3-8(6)14/h2-5,15-17H,1H3", "smiles": "Cc1c2cc(O)c(=O)cc2oc2c1cc(O)c(O)c2"}, {"compound_id": 3447252, "pref_name": "(2R,2'S,4'AS,5'R,5'R,6'R,8'S,8'AR)-2',8'-BIS(ACETYLOXY)-5'-(FURAN-3-YL)-6'-METHYL-2'-OXO-OCTAHYDRODISPIRO[OXIRANE-2,1'-NAPHTHALENE-5',3'-OXOLANE]-8'A-YLMETHYL ACETATE", "inchikey": "RCVVNRBNRKRZGL-BMQMGEQGSA-N", "inchi": "InChI=1S/C26H32O10/c1-14-9-22(35-17(4)29)25(12-32-15(2)27)20(5-6-21(34-16(3)28)26(25)13-33-26)24(14)10-19(36-23(24)30)18-7-8-31-11-18/h7-8,11,14,19-22H,5-6,9-10,12-13H2,1-4H3/t14-,19-,20-,21+,22+,24-,25+,26-/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CC[C@H](OC(=O)C)[C@]23CO3)[C@@]14C[C@@H](OC4=O)c5cocc5"}, {"compound_id": 3437902, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-3-(4-METHYLPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "SPNWPPHGZISPCA-QNEJGDQOSA-N", "inchi": "InChI=1S/C29H27ClN4O2/c1-20-8-12-23(13-9-20)31-32-28-26(21-10-14-25(36-2)15-11-21)19-27(33-16-3-4-17-33)34(29(28)35)24-7-5-6-22(30)18-24/h5-15,18-19H,3-4,16-17H2,1-2H3/b32-31+", "smiles": "COc1ccc(cc1)C2=C(N=Nc3ccc(C)cc3)C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3236209, "pref_name": "4-BROMO-3,5-DIHYDROXY-N-METHYLBENZAMIDE", "inchikey": "QERSTEVWBUZWQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8BrNO3/c1-10-8(13)4-2-5(11)7(9)6(12)3-4/h2-3,11-12H,1H3,(H,10,13)", "smiles": "CNC(=O)c1cc(O)c(Br)c(O)c1"}, {"compound_id": 3225510, "pref_name": "LITHIUM SODIUM 6-AMINO-5-[[4-[[3-CHLORO-1-OXO-3-(PHENYLSULPHONYL)PROPYL]AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "BRWTXRVJRUPYAB-UHFFFAOYSA-L", "inchi": "InChI=1/C25H21ClN4O10S3.Li.Na/c26-22(41(33,34)16-4-2-1-3-5-16)13-23(32)28-15-7-9-19(21(11-15)43(38,39)40)29-30-25-18(27)8-6-14-10-17(42(35,36)37)12-20(31)24(14)25;;/h1-12,22,31H,13,27H2,(H,28,32)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2", "smiles": "[Li+].[Na+].O=C(NC1=CC=C(N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-])CC(Cl)S(=O)(=O)C=4C=CC=CC4"}, {"compound_id": 3222888, "pref_name": "ACETAMIDE, N-[5-(DIETHYLAMINO)-2-[(3,5-DINITRO-2-THIENYL)AZO]PHENYL]-", "inchikey": "KRGRZKUNEOEXJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N6O5S/c1-4-20(5-2)11-6-7-12(13(8-11)17-10(3)23)18-19-16-14(21(24)25)9-15(28-16)22(26)27/h6-9H,4-5H2,1-3H3,(H,17,23)/b19-18+", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(cc(s1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3226183, "pref_name": "TRANS-3-ETHOXY-1,1,5-TRIMETHYLCYCLOHEXANE", "inchikey": "JVBNHJDWWBSWLE-NXEZZACHSA-N", "inchi": "InChI=1/C11H22O/c1-5-12-10-6-9(2)7-11(3,4)8-10/h9-10H,5-8H2,1-4H3", "smiles": "CCO[C@@H]1C[C@@H](C)CC(C)(C)C1"}, {"compound_id": 3251521, "pref_name": "N-L-VALYL-L-LEUCINE", "inchikey": "XCTHZFGSVQBHBW-IUCAKERBSA-N", "inchi": "InChI=1/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)", "smiles": "O=C(O)C(NC(=O)C(N)C(C)C)CC(C)C"}, {"compound_id": 3460675, "pref_name": "4-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-1-(4-NITROPHENYL)-3-PHENYL-1H-PYRAZOLE", "inchikey": "UHMWDRKLAMCIQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19N5O2/c1-18-16-24(29(26-18)21-10-6-3-7-11-21)23-17-28(20-12-14-22(15-13-20)30(31)32)27-25(23)19-8-4-2-5-9-19/h2-17H,1H3", "smiles": "Cc1cc(c2cn(nc2c3ccccc3)c4ccc(cc4)[N+](=O)[O-])n(n1)c5ccccc5"}, {"compound_id": 3211002, "pref_name": "(S)-2-AMINO-4-METHYLVALERAMIDE", "inchikey": "FORGMRSGVSYZQR-YFKPBYRVSA-N", "inchi": "InChI=1/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)", "smiles": "CC(C)C[C@H](N)C(=O)N"}, {"compound_id": 3247480, "pref_name": "ACETAMIDE, N-[3-[[8-(ACETYLAMINO)-2-HYDROXY-1-NAPHTHALENYL]AZO]-2-HYDROXY-5-NITROPHENYL]-", "inchikey": "LAESNCGSUIZTJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N5O6/c1-10(26)21-14-5-3-4-12-6-7-17(28)19(18(12)14)24-23-16-9-13(25(30)31)8-15(20(16)29)22-11(2)27/h3-9,23,29H,1-2H3,(H,21,26)(H,22,27)/b24-19+", "smiles": "CC(=O)Nc1cccc2c1/C(=N/Nc1cc(cc(NC(=O)C)c1O)[N+](=O)[O-])/C(=O)C=C2"}, {"compound_id": 3203600, "pref_name": "A-ETHYL-A-METHYLCYCLOHEXYLPROPYL ACETATE", "inchikey": "CRIOAFNKANIFKK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-5-14(6-2,16-12(3)15)13(4)10-8-7-9-11-13/h5-11H2,1-4H3", "smiles": "O=C(OC(CC)(CC)C1(C)CCCCC1)C"}, {"compound_id": 3431868, "pref_name": "2-(4-((2,4-DIOXOTHIAZOLIDIN-5-YLIDENE)METHYL)PHENOXY)-N-(5-NITROTHIAZOL-2-YL)ACETAMIDE ", "inchikey": "VKDSUFMTXWDFQR-YHYXMXQVSA-N", "inchi": "InChI=1S/C15H10N4O6S2/c20-11(17-14-16-6-12(27-14)19(23)24)7-25-9-3-1-8(2-4-9)5-10-13(21)18-15(22)26-10/h1-6H,7H2,(H,16,17,20)(H,18,21,22)/b10-5-", "smiles": "[O-][N+](=O)c1cnc(NC(=O)COc2ccc(\\C=C\\3/SC(=O)NC3=O)cc2)s1"}, {"compound_id": 3447193, "pref_name": "5-(3-(TRIFLUOROMETHYL)PHENYL)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "NOUYMYSPIXNRAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5F3N2OS/c10-9(11,12)6-3-1-2-5(4-6)7-13-14-8(16)15-7/h1-4H,(H,14,16)", "smiles": "FC(F)(F)c1cccc(c1)c2oc(S)nn2"}, {"compound_id": 3239169, "pref_name": "SEDECAMYCIN", "inchikey": "LSNBAGMWJRMBEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)", "smiles": "CC1C2CC(OC(C)=O)C=CC(=CCC(O)/C=C/C(=C/C(NC(=O)C(C)=O)C(C)(C(=O)O2)C1=O)C)C"}, {"compound_id": 3202895, "pref_name": "SODIUM FORMATE", "inchikey": "HLBBKKJFGFRGMU-UHFFFAOYSA-M", "inchi": "InChI=1/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1", "smiles": "[Na+].[O-]C=O"}, {"compound_id": 3206507, "pref_name": "METHYL (2E,4Z)-2,4-DECADIENOATE", "inchikey": "SFHSEXGIVSBRRK-UQGDGPGGSA-N", "inchi": "InChI=1/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-10H,3-6H2,1-2H3", "smiles": "CCCCCC=C/C=C/C(=O)OC"}, {"compound_id": 3212132, "pref_name": "6-[[4-(DIETHYLAMINO)-2-METHOXYPHENYL]AZO]-3-METHOXY-1-METHYLPYRIDAZINIUM CHLORIDE", "inchikey": "CKAKYNSXMITSGB-UHFFFAOYSA-M", "inchi": "InChI=1/C17H24N5O2.ClH/c1-6-22(7-2)13-8-9-14(15(12-13)23-4)18-19-16-10-11-17(24-5)20-21(16)3;/h8-12H,6-7H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].N(=NC1=CC=C(N=[N+]1C)OC)C2=CC=C(C=C2OC)N(CC)CC"}, {"compound_id": 2128367, "pref_name": "TAS-106", "inchikey": "JFIWEPHGRUDAJN-DYUFWOLASA-N", "inchi": "InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1", "smiles": "C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O"}, {"compound_id": 3232000, "pref_name": "SPIROGLUMIDE", "inchikey": "FJCZHMXAGBYXHJ-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H26Cl2N2O4/c22-15-11-14(12-16(23)13-15)19(28)24-17(3-4-18(26)27)20(29)25-9-7-21(8-10-25)5-1-2-6-21/h11-13,17H,1-10H2,(H,24,28)(H,26,27)/t17-/m1/s1", "smiles": "OC(=O)CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N2CCC3(CCCC3)CC2"}, {"compound_id": 3194005, "pref_name": "3,4,4-TRIMETHYLHEXAN-1-OL", "inchikey": "OLRPKAJSAOYYCY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-5-9(3,4)8(2)6-7-10/h8,10H,5-7H2,1-4H3", "smiles": "OCCC(C)C(C)(C)CC"}, {"compound_id": 3457386, "pref_name": "(R)-2-(1-HYDROXY-BUT-2-YLAMINO)-6-[4-(5-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "LQYHWFFRRIMAPW-GOSISDBHSA-N", "inchi": "InChI=1S/C22H26N8O/c1-4-5-18(31)27-22-28-20(19-21(29-22)30(13-25-19)14(2)3)26-17-8-6-15(7-9-17)16-10-23-12-24-11-16/h6-14,18,31H,4-5H2,1-3H3,(H2,26,27,28,29)/t18-/m1/s1", "smiles": "CCC[C@@H](O)Nc1nc(Nc2ccc(cc2)c3cncnc3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3443679, "pref_name": "N-(3-(DIMETHYLAMINO)PROPYL)-3-(1H-INDOL-3-YL)PROPANAMIDE", "inchikey": "VKIMLAHOIKRMBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3O/c1-19(2)11-5-10-17-16(20)9-8-13-12-18-15-7-4-3-6-14(13)15/h3-4,6-7,12,18H,5,8-11H2,1-2H3,(H,17,20)", "smiles": "CN(C)CCCNC(=O)CCc1c[nH]c2ccccc12"}, {"compound_id": 2124372, "pref_name": "ISOETHARINE HYDROCHLORIDE", "inchikey": "MUFDLGGSOCHQOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO3.ClH/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;/h5-8,10,13-17H,4H2,1-3H3;1H", "smiles": "CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.Cl"}, {"compound_id": 3452702, "pref_name": "5-CHLORO-2-[2-METHYL-4-(5-NITRO-2-OXO-1-PROPYL-1,2-DIHYDRO-INDOL-3-YLIDENEAMINO)-PHENYL]-ISOINDOLE-1,3-DIONE", "inchikey": "LYQTWMWWVYVJAQ-NFFVHWSESA-N", "inchi": "InChI=1S/C26H19ClN4O5/c1-3-10-29-22-9-6-17(31(35)36)13-20(22)23(26(29)34)28-16-5-8-21(14(2)11-16)30-24(32)18-7-4-15(27)12-19(18)25(30)33/h4-9,11-13H,3,10H2,1-2H3/b28-23-", "smiles": "CCCN1C(=O)\\C(=N/c2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)\\c5cc(ccc15)[N+](=O)[O-]"}, {"compound_id": 3245456, "pref_name": "GALACTONOLACTONE", "inchikey": "SXZYCXMUPBBULW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2?,3-,4-,5+/m0/s1", "smiles": "OCC(O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3242692, "pref_name": "(S)-MIANSERIN, N-DESMETHYL", "inchikey": "ZBILSSSEXRZGKS-QGZVFWFLSA-N", "inchi": "InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2/t17-/m1/s1", "smiles": "c1ccc2c(c1)Cc1ccccc1N1CCNC[C@H]21"}, {"compound_id": 3233862, "pref_name": "1,2-BIS(2-METHOXYPHENOXY)ETHANE", "inchikey": "BHUCDPRGDNRQQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O4/c1-17-13-7-3-5-9-15(13)19-11-12-20-16-10-6-4-8-14(16)18-2/h3-10H,11-12H2,1-2H3", "smiles": "COc1ccccc1OCCOc1ccccc1OC"}, {"compound_id": 3215525, "pref_name": "ETHYL 3-ANILINOCROTONATE", "inchikey": "NLGDIRPNWGZGLI-KTKRTIGZSA-N", "inchi": "InChI=1/C12H15NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3", "smiles": "O=C(OCC)C=C(NC=1C=CC=CC1)C"}, {"compound_id": 3242459, "pref_name": "HEXASODIUM 4,4'-BIS[[4-CHLORO-6-[[3-[[1-(2,5-DICHLORO-4-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-4-SULPHONATOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "KKPMTXMREZGVGJ-GQJXTSOFSA-H", "inchi": "InChI=1/C52H36Cl6N18O20S6.6Na/c1-21-43(45(77)75(73-21)35-17-31(55)41(19-29(35)53)101(91,92)93)71-69-33-13-25(9-11-37(33)97(79,80)81)59-49-63-47(57)65-51(67-49)61-27-7-5-23(39(15-27)99(85,86)87)3-4-24-6-8-28(16-40(24)100(88,89)90)62-52-66-48(58)64-50(68-52)60-26-10-12-38(98(82,83)84)34(14-26)70-72-44-22(2)74-76(46(44)78)36-18-32(56)42(20-30(36)54)102(94,95)96;;;;;;/h3-20,43-44H,1-2H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,59,61,63,65,67)(H2,60,62,64,66,68);;;;;;/q;6*+1/p-6", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)NC4=CC=C(C=CC5=CC=C(C=C5S(=O)(=O)[O-])NC=6N=C(Cl)N=C(N6)NC7=CC=C(C(N=NC8C(=O)N(N=C8C)C9=CC(Cl)=C(C=C9Cl)S(=O)(=O)[O-])=C7)S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-])C%10=CC(Cl)=C(C=C%10Cl)S(=O)(=O)[O-]"}, {"compound_id": 2127361, "pref_name": "MIFAMURTIDE", "inchikey": "SARBMGXGWXCXFW-GJHVZSAVSA-M", "inchi": "InChI=1S/C59H109N6O19P.Na.H2O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(69)79-40-46(83-51(70)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-81-85(77,78)80-38-37-61-56(73)42(3)62-49(68)36-35-47(55(60)72)65-57(74)43(4)63-58(75)44(5)82-54-52(64-45(6)67)59(76)84-48(39-66)53(54)71;;/h42-44,46-48,52-54,59,66,71,76H,7-41H2,1-6H3,(H2,60,72)(H,61,73)(H,62,68)(H,63,75)(H,64,67)(H,65,74)(H,77,78);;1H2/q;+1;/p-1/t42-,43-,44+,46+,47+,48+,52+,53+,54+,59?;;/m0../s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC.O.[Na+]"}, {"compound_id": 3229304, "pref_name": "5-OXO-N,N-DIPROPYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "ODKKEMNVADJPKL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20N2O2/c1-3-7-13(8-4-2)11(15)9-5-6-10(14)12-9/h9H,3-8H2,1-2H3,(H,12,14)", "smiles": "CCCN(CCC)C(=O)C1CCC(=O)N1"}, {"compound_id": 3217395, "pref_name": "2-(2,3,4-TRIMETHOXYPHENYL)PROPIONIC ACID", "inchikey": "YAURVMGBGYEPTE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O5/c1-7(12(13)14)8-5-6-9(15-2)11(17-4)10(8)16-3/h5-7H,1-4H3,(H,13,14)", "smiles": "O=C(O)C(C1=CC=C(OC)C(OC)=C1OC)C"}, {"compound_id": 3234777, "pref_name": "DACOPAFANT", "inchikey": "ARFOASMERCHFBY-GFCCVEGCSA-N", "inchi": "InChI=1S/C12H11N3OS/c13-11(16)9-3-5-15-10(9)7-17-12(15)8-2-1-4-14-6-8/h1-6,12H,7H2,(H2,13,16)/t12-/m1/s1", "smiles": "NC(=O)c1ccn2[C@H](SCc12)c3cccnc3"}, {"compound_id": 3429601, "pref_name": "5-(4-CHLOROPHENYL)-3-METHYL-2-PHENYLPYRIMIDO[4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "ZKFCNQQCJQXNMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16ClN3O/c1-15-26-23-21(24(29)28(15)18-7-3-2-4-8-18)19-9-5-6-10-20(19)27-22(23)16-11-13-17(25)14-12-16/h2-14H,1H3", "smiles": "CC1=Nc2c(nc3ccccc3c2C(=O)N1c4ccccc4)c5ccc(Cl)cc5"}, {"compound_id": 3442645, "pref_name": "1-METHYL-2,5-DIOXO-4-(4-CHLOROPHENYL)-1,2,3,4,5,7,8,9-OCTAHYDRO-[1,4]DIAZEPINO [5,6-B]PYRROLIZINE-10-CARBONITRILE", "inchikey": "FPKACKAFZKBRML-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN4O2/c1-21-15(24)10-23(12-6-4-11(19)5-7-12)18(25)17-16(21)13(9-20)14-3-2-8-22(14)17/h4-7H,2-3,8,10H2,1H3", "smiles": "CN1C(=O)CN(C(=O)c2c1c(C#N)c3CCCn23)c4ccc(Cl)cc4"}, {"compound_id": 3227193, "pref_name": "2-AMINO-2-METHYLPROPAN-1-OL", "inchikey": "CBTVGIZVANVGBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3", "smiles": "CC(C)(N)CO"}, {"compound_id": 3458298, "pref_name": "1-(2-FLUOROPHENYL)-3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "WKRFKXIGAPKXQU-CMDGGOBGSA-N", "inchi": "InChI=1S/C18H17FO4/c1-21-16-10-12(11-17(22-2)18(16)23-3)8-9-15(20)13-6-4-5-7-14(13)19/h4-11H,1-3H3/b9-8+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccccc2F)cc(OC)c1OC"}, {"compound_id": 3441861, "pref_name": "6-HEPTYL-4-METHYL-2H-PYRAN-2-ONE", "inchikey": "NZOIQQPLYQYQSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-3-4-5-6-7-8-12-9-11(2)10-13(14)15-12/h9-10H,3-8H2,1-2H3", "smiles": "CCCCCCCC1=CC(=CC(=O)O1)C"}, {"compound_id": 3237488, "pref_name": "4-PROPOXYBENZOIC ACID", "inchikey": "GDFUWFOCYZZGQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)", "smiles": "CCCOc1ccc(cc1)C(O)=O"}, {"compound_id": 3197110, "pref_name": "4,5-DIMETHOXY-1-BENZOCYCLOBUTENECARBONITRILE", "inchikey": "HJTHVTHXHHFXMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3H2,1-2H3", "smiles": "COc1cc2CC(C#N)c2cc1OC"}, {"compound_id": 3229802, "pref_name": "3-CHLORO-2-FLUOROBENZALDEHYDE", "inchikey": "YAOZCMANASAVFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClFO/c8-6-3-1-2-5(4-10)7(6)9/h1-4H", "smiles": "Fc1c(Cl)cccc1C=O"}, {"compound_id": 2319946, "pref_name": "MEFRUSIDE", "inchikey": "SMNOERSLNYGGOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)", "smiles": "CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1"}, {"compound_id": 3227728, "pref_name": "1,2-ETHANEDIAMINE, N-(1-METHYLETHYL)-", "inchikey": "KDRUIMNNZBMLJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3", "smiles": "CC(C)NCCN"}, {"compound_id": 3435432, "pref_name": "N-(2-(2-BENZYLHYDRAZINECARBONYL)-4-CHLORO-6-METHYLPHENYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "LTBLLDVFSDKORW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26ClN3O2/c1-14-10-16(22)11-17(19(14)24-18(26)12-21(2,3)4)20(27)25-23-13-15-8-6-5-7-9-15/h5-11,23H,12-13H2,1-4H3,(H,24,26)(H,25,27)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccccc2)c1NC(=O)CC(C)(C)C"}, {"compound_id": 3240089, "pref_name": "20-OXOPREGNA-5,16-DIEN-3-\u00df-YL ACETATE", "inchikey": "MZWRIOUCMXPLKV-RFOVXIPZSA-N", "inchi": "InChI=1/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3", "smiles": "CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4C(=O)C)[C@@H]3CC=C2C1"}, {"compound_id": 3213411, "pref_name": "GLUCOSE", "inchikey": "WQZGKKKJIJFFOK-GASJEMHNSA-N", "smiles": "C(C1C(C(C(C(O1)O)O)O)O)O"}, {"compound_id": 3451548, "pref_name": "SODIUM 6-HYDROXY-3-HYDROXIMINOCHOLESTANE 6-SULFATE", "inchikey": "MZTMUKOTUCTHSG-OSLONFRISA-M", "inchi": "InChI=1S/C27H47NO5S.Na/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(33-34(30,31)32)24-15-19(28-29)11-13-27(24,5)23(20)12-14-26(21,22)4;/h17-18,20-25,29H,6-16H2,1-5H3,(H,30,31,32);/q;+1/p-1/b28-19+;/t18-,20+,21-,22+,23+,24?,25+,26-,27-;/m1./s1", "smiles": "[Na+].CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])C4C\\C(=N\\O)\\CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3212099, "pref_name": "N-(2-CARBOXYETHYL)-N,N-DIMETHYL-3-[[(PERFLUOROHEXYL)ETHYLSULFONYL]AMINO]PROPANAMINIUM", "inchikey": "STSGGDGRBYWSDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21F13N2O4S/c1-31(2,8-4-10(32)33)7-3-6-30-36(34,35)9-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h30H,3-9H2,1-2H3", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[S](=O)(=O)NCCC[N+](CCC([O-])=O)(C)C"}, {"compound_id": 2128065, "pref_name": "RISDIPLAM", "inchikey": "ASKZRYGFUPSJPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N7O/c1-14-9-18(26-29-11-15(2)24-21(14)29)17-10-20(30)28-12-16(3-4-19(28)25-17)27-8-7-23-22(13-27)5-6-22/h3-4,9-12,23H,5-8,13H2,1-2H3", "smiles": "Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1"}, {"compound_id": 3225108, "pref_name": "((PHENYLTHIOXOMETHYL)THIO)ACETIC ACID", "inchikey": "XBEIANFIOZTEDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)", "smiles": "OC(=O)CSC(=S)c1ccccc1"}, {"compound_id": 3205160, "pref_name": "2-6-DI-TERT-BUTYL-4-METHYLCYCLOHEXYL 5-{[BIS(2-ETHOXY-2-OXOETHYL)CARBAMOYL]OXY}-2-(4-TERT-BUTYLPHENYL)-6-CYANO-1H-PYRROLO[1,2-B][1,2,4]TRIAZOLE-7-CARBOXYLATE", "inchikey": "BYLFDXMFLKOKHK-UHFFFAOYSA-N", "inchi": 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"HDFZLFPVAQHBPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12FN3S2/c19-12-6-8-13(9-7-12)20-17(23)22-18-21-16-14-4-2-1-3-11(14)5-10-15(16)24-18/h1-10H,(H2,20,21,22,23)", "smiles": "Fc1ccc(NC(=S)Nc2nc3c(ccc4ccccc34)s2)cc1"}, {"compound_id": 3445795, "pref_name": "(3-(3-METHOXYPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(P-TOLYL)METHANONE", "inchikey": "DVKYGUYNAWITSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2S/c1-13-7-9-15(10-8-13)18(22)20-12-14(2)21(19(20)24)16-5-4-6-17(11-16)23-3/h4-12H,1-3H3", "smiles": "COc1cccc(c1)N2C(=CN(C(=O)c3ccc(C)cc3)C2=S)C"}, {"compound_id": 3222012, "pref_name": "2-METHYL-5-NITROANILINE", "inchikey": "DSBIJCMXAIKKKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3", "smiles": "Cc1ccc(cc1N)N(=O)=O"}, {"compound_id": 3439321, "pref_name": "(3-(1H-BENZO[D]IMIDAZOL-2-YL)-5-(4-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-(PYRIDIN-4-YL)METHANONE", "inchikey": "GWVKEFHIYGZNSK-UHFFFAOYSA-N", "inchi": 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DIRECT BLACK 11", "inchikey": "BZCZGXOSHMMHLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2OS/c1-14(2)12-26-23(27)20-10-8-9-11-22(20)25-24(26)28-13-21-18(6)16(4)15(3)17(5)19(21)7/h8-11,14H,12-13H2,1-7H3", "smiles": "CC(C)CN1C(=O)c2ccccc2N=C1SCc3c(C)c(C)c(C)c(C)c3C"}, {"compound_id": 3215980, "pref_name": "ELANTRINE(USAN)", "inchikey": "YFFIQHDMUUCCJP-LDADJPATSA-N", "inchi": "InChI=1S/C20H24N2/c1-21(2)14-8-12-18-17-10-5-4-9-16(17)15-22(3)20-13-7-6-11-19(18)20/h4-7,9-13H,8,14-15H2,1-3H3/b18-12+", "smiles": "CN(C)CCC=C1/c2ccccc2CN(C)c3ccccc13"}, {"compound_id": 3206602, "pref_name": "N-(4-DIMETHYLAMINO-3,5-DINITROPHENYL)MALEIMIDE", "inchikey": "QPYAUURPGVXHFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3", "smiles": "CN(C)c1c(cc(cc1[N+](=O)[O-])N1C(=O)C=CC1=O)[N+](=O)[O-]"}, {"compound_id": 3437468, "pref_name": "2,4-BIS(P-METHOXYPHENYL)-3-AZABICYCLO[3.3.1]NONAN-9,5'-SPIRO-1',2',4'-TRIAZOLIDINE-3'-THIONE", "inchikey": 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"InChI=1S/C24H48N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25(4-2)20-21-26(24)22-23-27/h11-12,24,27H,3-10,13-23H2,1-2H3/b12-11+/t24-/m0/s1", "smiles": "OS(=O)(=O)[O-].CCCCCCCC/C=C/CCCCCCC[C+]1N(CC)CCN1CCO"}, {"compound_id": 3195816, "pref_name": "2-HEXYL-5-METHYL-5-PROPYL-1,3-DIOXANE", "inchikey": "OWXIHERLFLAGCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-4-6-7-8-9-13-15-11-14(3,10-5-2)12-16-13/h13H,4-12H2,1-3H3/t13-,14-", "smiles": "CCCCCCC1OCC(C)(CCC)CO1"}, {"compound_id": 3259799, "pref_name": "[[2-[BIS(2-HYDROXYPROPYL)AMINO]ETHYL]IMINO]BIS(1-METHYL-2,1-ETHANEDIYL) DIOLEATE", "inchikey": "ZETNFZUQZMBACZ-SXAUZNKPSA-N", "inchi": "InChI=1S/C50H96N2O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(55)57-47(5)43-52(40-39-51(41-45(3)53)42-46(4)54)44-48(6)58-50(56)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,45-48,53-54H,7-20,25-44H2,1-6H3/b23-21-,24-22-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OC(C)CN(CCN(CC(C)O)CC(C)O)CC(C)OC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3245298, "pref_name": "BIS(2-PROPYLHEPTYL) PHTHALATE", "inchikey": "MTYUOIVEVPTXFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H46O4/c1-5-9-11-17-23(15-7-3)21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-24(16-8-4)18-12-10-6-2/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3", "smiles": "CCCCCC(CCC)COC(=O)c1ccccc1C(=O)OCC(CCC)CCCCC"}, {"compound_id": 3236332, "pref_name": "[[(CHLOROMETHYL)DIMETHYLSILYL]METHYL]TRIMETHYLSILANE", "inchikey": "WBZTYASEAQTKBK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H19ClSi2/c1-9(2,3)7-10(4,5)6-8/h6-7H2,1-5H3", "smiles": "ClC[Si](C)(C)C[Si](C)(C)C"}, {"compound_id": 3198441, "pref_name": "(E)-PENT-3-EN-1-OL", "inchikey": "FSUXYWPILZJGCC-NSCUHMNNSA-N", "inchi": "InChI=1/C5H10O/c1-2-3-4-5-6/h2-3,6H,4-5H2,1H3", "smiles": "CC=CCCO"}, {"compound_id": 3232073, "pref_name": "CHLORFENSULPHIDE", "inchikey": "JKVBWACRUUUEAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4N2S/c13-7-1-3-8(4-2-7)19-18-17-12-6-10(15)9(14)5-11(12)16/h1-6H", "smiles": "Clc1ccc(SN=Nc2cc(Cl)c(Cl)cc2Cl)cc1"}, {"compound_id": 3239855, "pref_name": "2-AMINO-4-CHLORO-N-(2-METHYLPHENYL)-5-SULFAMOYLBENZAMIDE", "inchikey": "YWXVGSRRJLYMHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN3O3S/c1-8-4-2-3-5-12(8)18-14(19)9-6-13(22(17,20)21)10(15)7-11(9)16/h2-7H,16H2,1H3,(H,18,19)(H2,17,20,21)", "smiles": "Cc1c(NC(=O)c2cc(c(Cl)cc2N)S(=O)(=O)N)cccc1"}, {"compound_id": 3431601, "pref_name": "2-[18F]FLUORO-2-DEOXY-D-GLUCOSE", "inchikey": "ZCXUVYAZINUVJD-AHXZWLDOSA-N", "inchi": "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1/i7-1", "smiles": "OC[C@H]1O[C@H](O)[C@H]([18F])[C@@H](O)[C@@H]1O"}, {"compound_id": 3251075, "pref_name": "ABIETIC ACID", "inchikey": "RSWGJHLUYNHPMX-ONCXSQPRSA-N", "inchi": "InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1", "smiles": "CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1"}, {"compound_id": 3261667, "pref_name": "(2S,3S,4S,5R)-6-[1-(2,6-DIMETHYLPHENOXY)PROPAN-2-YLOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "RWJCSHWLXABCAS-RNQPHIEHSA-N", "inchi": "InChI=1S/C17H24O8/c1-8-5-4-6-9(2)14(8)23-7-10(3)24-17-13(20)11(18)12(19)15(25-17)16(21)22/h4-6,10-13,15,17-20H,7H2,1-3H3,(H,21,22)/t10?,11-,12-,13+,15-,17?/m0/s1", "smiles": "Cc1cccc(C)c1OCC(C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3205810, "pref_name": "AFLATOXICOL", "inchikey": "WYIWLDSPNDMZIT-BTKFHORUSA-N", "inchi": "InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9-,17+/m0/s1", "smiles": "COc1c2c3c([C@@H](O)CC3)c(=O)oc2c2[C@@H]3C=CO[C@@H]3Oc2c1"}, {"compound_id": 3202911, "pref_name": "BIS(PHENOXYETHOXY)METHANE", "inchikey": "GKJNKWKTBXIQDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O4/c1-3-7-16(8-4-1)20-13-11-18-15-19-12-14-21-17-9-5-2-6-10-17/h1-10H,11-15H2", "smiles": "C(COc1ccccc1)OCOCCOc1ccccc1"}, {"compound_id": 2323820, "pref_name": "DICLOFENAC POTASSIUM", "inchikey": "KXZOIWWTXOCYKR-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H11Cl2NO2.K/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1", "smiles": "O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[K+]"}, {"compound_id": 3447675, "pref_name": "3-(3,5-DICHLOROPHENYL)-5-METHYL-5-(PROP-1-EN-2-YL)OXAZOLIDINE-2,4-DIONE", "inchikey": "HUWJSWFNMDBVBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2NO3/c1-7(2)13(3)11(17)16(12(18)19-13)10-5-8(14)4-9(15)6-10/h4-6H,1H2,2-3H3", "smiles": "CC(=C)C1(C)OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2"}, {"compound_id": 3195468, "pref_name": "POTASSIUM DIMETHYLDITHIOCARBAMATE", "inchikey": "TVPFLPJBESCUKI-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H7NS2.K/c1-4(2)3(5)6;/h1-2H3,(H,5,6);/q;+1/p-1", "smiles": "[K+].CN(C)C([S-])=S"}, {"compound_id": 3457637, "pref_name": "1-(2-HYDROXYETHOXY)-5-ISOPROPYL-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "FWQZMZMHIYMNMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3S2/c1-10(2)12-13(19)16-15(21)17(20-9-8-18)14(12)22-11-6-4-3-5-7-11/h3-7,10,18H,8-9H2,1-2H3,(H,16,19,21)", "smiles": "CC(C)C1=C(Sc2ccccc2)N(OCCO)C(=S)NC1=O"}, {"compound_id": 3203369, "pref_name": "AMX PENILLOIC ACID", "inchikey": "HLJHSXSJKLJNKE-UTUOFQBUSA-N", "inchi": "InChI=1S/C15H21N3O4S/c1-15(2)12(14(21)22)18-10(23-15)7-17-13(20)11(16)8-3-5-9(19)6-4-8/h3-6,10-12,18-19H,7,16H2,1-2H3,(H,17,20)(H,21,22)/t10-,11-,12+/m1/s1", "smiles": "CC1(C)S[C@H](CNC(=O)[C@H](N)c2ccc(O)cc2)N[C@H]1C(O)=O"}, {"compound_id": 3240213, "pref_name": "ANILINE, N,N'-1,4-ANTHRAQUINONYLENEBIS(4-PHENOXY-", "inchikey": "BANNVGIXDQIHCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H26N2O4/c41-37-31-13-7-8-14-32(31)38(42)36-34(40-26-17-21-30(22-18-26)44-28-11-5-2-6-12-28)24-23-33(35(36)37)39-25-15-19-29(20-16-25)43-27-9-3-1-4-10-27/h1-24,39-40H", "smiles": "O=C1c2c(cccc2)C(=O)c2c1c(Nc1ccc(Oc3ccccc3)cc1)ccc2Nc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3195545, "pref_name": "GAVESTINEL 4-SULFATE", "inchikey": "HHDJDYHZOXVMIE-AATRIKPKSA-N", "inchi": "InChI=1S/C18H12Cl2N2O7S/c19-9-7-13(20)16-12(17(18(24)25)22-14(16)8-9)5-6-15(23)21-10-1-3-11(4-2-10)29-30(26,27)28/h1-8,22H,(H,21,23)(H,24,25)(H,26,27,28)/b6-5+", "smiles": "c1cc(ccc1NC(=O)/C=C/c1c2c(cc(cc2[nH]c1C(=O)O)Cl)Cl)OS(=O)(=O)O"}, {"compound_id": 3210097, "pref_name": "BENZYL P-ANISATE", "inchikey": "SWWYHGZVYNAAHI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O3/c1-17-14-9-7-13(8-10-14)15(16)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3", "smiles": "O=C(OCC=1C=CC=CC1)C2=CC=C(OC)C=C2"}, {"compound_id": 3459430, "pref_name": "N-(1-(4-BENZYLPIPERAZIN-1-YL)PROPAN-2-YL)-3-NITRO-N-(PYRIDIN-2-YL)BENZAMIDE", "inchikey": "AYZSLGVHDIBBNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N5O3/c1-21(19-28-14-16-29(17-15-28)20-22-8-3-2-4-9-22)30(25-12-5-6-13-27-25)26(32)23-10-7-11-24(18-23)31(33)34/h2-13,18,21H,14-17,19-20H2,1H3", "smiles": "CC(CN1CCN(Cc2ccccc2)CC1)N(C(=O)c3cccc(c3)[N+](=O)[O-])c4ccccn4"}, {"compound_id": 3215386, "pref_name": "BENZENESULFONIC ACID, DODECYL-, COMPD. WITH ETHYLENEDIAMINE (2:1)", "inchikey": "OBOMOOHOEUDBGX-UHFFFAOYSA-N", "inchi": "InChI=1S/2C18H30O3S.C2H8N2/c2*1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;3-1-2-4/h2*12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);1-4H2", "smiles": "NCCN.CCCCCCCCCCCCC1=C(C=CC=C1)S(O)(=O)=O.CCCCCCCCCCCCC1=C(C=CC=C1)S(O)(=O)=O"}, {"compound_id": 3211266, "pref_name": "PHOSPHORODITHIOIC ACID, MIXED O,O-BIS(HEXYL AND ISO-BU) ESTERS, ZINC SALTS", "inchikey": "RHKSOURXPQKBTH-UHFFFAOYSA-L", "inchi": "InChI=1/2C10H23O2PS2.Zn/c2*1-4-5-6-7-8-11-13(14,15)12-9-10(2)3;/h2*10H,4-9H2,1-3H3,(H,14,15);/q;;+2/p-2", "smiles": "[Zn+2].S=P([S-])(OCCCCCC)OCC(C)C.S=P([S-])(OCCCCCC)OCC(C)C"}, {"compound_id": 3204880, "pref_name": "DODECYL BENZENESULFONATE", "inchikey": "YRIUSKIDOIARQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3", "smiles": "CCCCCCCCCCCCOS(=O)(=O)c1ccccc1"}, {"compound_id": 3454319, "pref_name": "N,N-DIETHYL-N'-(PHENYLSULFONYL)HEPTANIMIDAMIDE", "inchikey": "SOFGSRQZMZHTGX-ZCXUNETKSA-N", "inchi": "InChI=1S/C17H28N2O2S/c1-4-7-8-12-15-17(19(5-2)6-3)18-22(20,21)16-13-10-9-11-14-16/h9-11,13-14H,4-8,12,15H2,1-3H3/b18-17-", "smiles": "CCCCCC\\C(=N\\S(=O)(=O)c1ccccc1)\\N(CC)CC"}, {"compound_id": 3229806, "pref_name": "1-ADAMANTYL FLUOROFORMATE", "inchikey": "PNLZKVOKOVFGMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15FO2/c12-10(13)14-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2/t7-,8+,9-,11-", "smiles": "FC(=O)OC12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3200682, "pref_name": "CLOMINOREX", "inchikey": "HAHOPPGVHWVBRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN2O/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-4,8H,5H2,(H2,11,12)", "smiles": "NC1=NCC(O1)c1ccc(Cl)cc1"}, {"compound_id": 3226070, "pref_name": "N-(1-OXOHEXYL)-DL-METHIONINE", "inchikey": "WUVVOUFAPBDGTP-VIFPVBQESA-N", "inchi": "InChI=1/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15)", "smiles": "O=C(NC(C(=O)O)CCSC)CCCCC"}, {"compound_id": 3446418, "pref_name": "4-(3-BENZYL-7-METHYL-2-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-4-YL)MORPHOLINE", "inchikey": "WLDCZDUCQKGFSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N4O/c1-19-10-11-21-23(28-14-16-30-17-15-28)22(18-20-8-4-2-5-9-20)25(27-24(21)26-19)29-12-6-3-7-13-29/h2,4-5,8-11H,3,6-7,12-18H2,1H3", "smiles": "Cc1ccc2c(N3CCOCC3)c(Cc4ccccc4)c(nc2n1)N5CCCCC5"}, {"compound_id": 3204961, "pref_name": "1,1,1,2,2,3,3,4,4,5,5-UNDECAFLUORO-5-(PROPYLSULFONYL)PENTANE", "inchikey": "XZXOYKSOUAKSCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7F11O2S/c1-2-3-22(20,21)8(18,19)6(13,14)4(9,10)5(11,12)7(15,16)17/h2-3H2,1H3", "smiles": "FC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)S(=O)(CCC)=O"}, {"compound_id": 3440558, "pref_name": "TRICHODIENE", "inchikey": "YFLSTROSSKYYNK-CABCVRRESA-N", "inchi": "InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15+/m1/s1", "smiles": "CC1=CC[C@](C)(CC1)[C@@]2(C)CCCC2=C"}, {"compound_id": 3439671, "pref_name": "5-(1-ALLYL-2-PHENYL-1H-INDOL-3-YLMETHYLENE)-PYRIMIDINE-2,4,6-TRIONE", "inchikey": "IHGXDWBTFLFTPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N3O3/c1-2-12-25-18-11-7-6-10-15(18)16(19(25)14-8-4-3-5-9-14)13-17-20(26)23-22(28)24-21(17)27/h2-11,13H,1,12H2,(H2,23,24,26,27,28)", "smiles": "C=CCn1c(c(C=C2C(=O)NC(=O)NC2=O)c3ccccc13)c4ccccc4"}, {"compound_id": 3237986, "pref_name": "ETHYLENE BIS((DECYLTHIO)ACETATE)", "inchikey": "JLVULRDKZPCTOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50O4S2/c1-3-5-7-9-11-13-15-17-21-31-23-25(27)29-19-20-30-26(28)24-32-22-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCCSCC(=O)OCCOC(=O)CSCCCCCCCCCC"}, {"compound_id": 3448680, "pref_name": "7-F-D-DIBOA", "inchikey": "FWPIFPLWIZLNIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6FNO3/c9-5-1-2-6-7(3-5)13-4-8(11)10(6)12/h1-3,12H,4H2", "smiles": "ON1C(=O)COc2cc(F)ccc12"}, {"compound_id": 3449100, "pref_name": "2-CHLORO-N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]-BENZAMIDE", "inchikey": "DWGBHTGAEYUWIJ-YSQWDHOWSA-N", "inchi": "InChI=1S/C29H26ClNO8/c1-34-22-8-14(9-23(35-2)27(22)36-3)24-16-10-20-21(39-13-38-20)11-17(16)26(18-12-37-29(33)25(18)24)31-28(32)15-6-4-5-7-19(15)30/h4-11,18,24-26H,12-13H2,1-3H3,(H,31,32)/t18-,24+,25-,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4ccccc4Cl)c5cc6OCOc6cc25"}, {"compound_id": 3440530, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(3-CHLOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "PFYDXDIQPGXJOS-UJFVOOLDSA-N", "inchi": "InChI=1S/C27H23ClO5/c1-31-18-25(27(30)32-2)24-12-4-3-8-21(24)17-33-23-11-6-9-20(16-23)26(29)14-13-19-7-5-10-22(28)15-19/h3-16,18H,17H2,1-2H3/b14-13+,25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3cccc(Cl)c3"}, {"compound_id": 3250156, "pref_name": "BENZOIC ACID, 2,4-DIMETHOXY-", "inchikey": "GPVDHNVGGIAOQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)", "smiles": "COc1cc(OC)c(cc1)C(=O)O"}, {"compound_id": 3230102, "pref_name": "METHYL CIS-1-[[2-(2,5-DIMETHYLPHENYL)ACETYL]AMINO]-4-METHOXYCYCLOHEXANECARBOXYLATE", "inchikey": "XDMDPNFUGPCFHE-UWUNEBHHSA-N", "inchi": "InChI=1S/C19H27NO4/c1-13-5-6-14(2)15(11-13)12-17(21)20-19(18(22)24-4)9-7-16(23-3)8-10-19/h5-6,11,16H,7-10,12H2,1-4H3,(H,20,21)/t16-,19+", "smiles": "CO[C@H]1CC[C@](CC1)(NC(=O)Cc1cc(C)ccc1C)C(=O)OC"}, {"compound_id": 2318763, "pref_name": "CEVIPABULIN", "inchikey": "ZUZPCOQWSYNWLU-VIFPVBQESA-N", "inchi": "InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1", "smiles": "CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1"}, {"compound_id": 2128595, "pref_name": "ULODESINE", "inchikey": "AFNHHLILYQEHKK-BDAKNGLRSA-N", "inchi": "InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1", "smiles": "O=c1[nH]cnc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c12"}, {"compound_id": 3437138, "pref_name": "N-(4-METHOXYPHENYL)-3-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)PROPANAMIDE", "inchikey": "LGGGCDXUNWSBEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O3S/c1-23-14-6-4-13(5-7-14)19-15(22)8-10-25-17-21-20-16(24-17)12-3-2-9-18-11-12/h2-7,9,11H,8,10H2,1H3,(H,19,22)", "smiles": "COc1ccc(NC(=O)CCSc2oc(nn2)c3cccnc3)cc1"}, {"compound_id": 3228449, "pref_name": "4,16-ANDROSTADIEN-3-ONE", "inchikey": "HNDHDMOSWUAEAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,12,15-17H,4-8,10-11H2,1-2H3", "smiles": "CC12CCC3C(CCC4=CC(=O)CCC34C)C1CC=C2"}, {"compound_id": 2324222, "pref_name": "PHLOROGLUCINOL", "inchikey": "QCDYQQDYXPDABM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H", "smiles": "Oc1cc(O)cc(O)c1"}, {"compound_id": 3460634, "pref_name": "4-(3,4-DICHLOROPHENYL)PIPERAZINE-1-CARBOTHIOIC DITHIOPEROXYANHYDRIDE", "inchikey": "JRAFWXLDEKAPQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl4N4S4/c23-17-3-1-15(13-19(17)25)27-5-9-29(10-6-27)21(31)33-34-22(32)30-11-7-28(8-12-30)16-2-4-18(24)20(26)14-16/h1-4,13-14H,5-12H2", "smiles": "Clc1ccc(cc1Cl)N2CCN(CC2)C(=S)SSC(=S)N3CCN(CC3)c4ccc(Cl)c(Cl)c4"}, {"compound_id": 3227054, "pref_name": "BUTOPAMINE", "inchikey": "YJQZYXCXBBCEAQ-ACJLOTCBSA-N", "inchi": "InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/t13-,18+/m1/s1", "smiles": "C[C@H](CCc1ccc(O)cc1)NC[C@H](O)c2ccc(O)cc2"}, {"compound_id": 3429292, "pref_name": "6-BENZYL-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "VKNMKLOFAQHPSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO3/c19-16-13-9-12(8-11-4-2-1-3-5-11)6-7-15(13)18-10-14(16)17(20)21/h1-7,9-10H,8H2,(H,18,19)(H,20,21)", "smiles": "OC(=O)c1cnc2ccc(Cc3ccccc3)cc2c1O"}, {"compound_id": 3202774, "pref_name": "AR-E40 10-METHYLBENZ(A)ANTHRACENE", "inchikey": "WUMGYHICFXGLAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14/c1-13-6-7-15-11-16-9-8-14-4-2-3-5-18(14)19(16)12-17(15)10-13/h2-12H,1H3", "smiles": "Cc1ccc2cc3ccc4ccccc4c3cc2c1"}, {"compound_id": 3451910, "pref_name": "3-(3-PYRIDYL)-5-(4-CHLOROPHENYL)-4-(N-6-BROMO-1,3-BENZOTHIAZOL-2-AMINO)-4H-1,2,4-TRIAZOLE", "inchikey": "UAELMXZREOHLCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12BrClN6S/c21-14-5-8-16-17(10-14)29-20(24-16)27-28-18(12-3-6-15(22)7-4-12)25-26-19(28)13-2-1-9-23-11-13/h1-11H,(H,24,27)", "smiles": "Clc1ccc(cc1)c2nnc(c3cccnc3)n2Nc4nc5ccc(Br)cc5s4"}, {"compound_id": 3243347, "pref_name": "ISOOCTYL NONAN-1-OATE", "inchikey": "PJFUXKUGWYCBQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2/c1-4-5-6-7-8-11-14-17(18)19-15-12-9-10-13-16(2)3/h16H,4-15H2,1-3H3", "smiles": "CCCCCCCCC(=O)OCCCCCC(C)C"}, {"compound_id": 3240273, "pref_name": "PENTYL 2-BUTENOATE", "inchikey": "PWYYERNADDIMJR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-3-5-6-8-11-9(10)7-4-2/h4,7H,3,5-6,8H2,1-2H3", "smiles": "O=C(OCCCCC)C=CC"}, {"compound_id": 3429180, "pref_name": "TANSHINONE I", "inchikey": "AIGAZQPHXLWMOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3", "smiles": "Cc1coc2c3ccc4c(C)cccc4c3C(=O)C(=O)c12"}, {"compound_id": 3254185, "pref_name": "ACETAMIDE, N,N'-(DITHIODI-4,1-PHENYLENE)BIS-", "inchikey": "XDZOVXPAGVIXBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2S2/c1-11(19)17-13-3-7-15(8-4-13)21-22-16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)", "smiles": "CC(=O)Nc1ccc(SSc2ccc(NC(=O)C)cc2)cc1"}, {"compound_id": 3233384, "pref_name": "2-(MORPHOLIN-4-YLDITHIO)-1,3-BENZOTHIAZOLE", "inchikey": "QRYFCNPYGUORTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2", "smiles": "C1CN(CCO1)SSc1nc2ccccc2s1"}, {"compound_id": 3213828, "pref_name": "PHENAZINE", "inchikey": "PCNDJXKNXGMECE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H", "smiles": "C1=CC2=NC3=CC=CC=C3N=C2C=C1"}, {"compound_id": 3206583, "pref_name": "\u00ce\u00b3-METHYLAZIRIDINE-1-PROPYLAMINE", "inchikey": "SVXZTUWVVQGRPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2/c1-6(2-3-7)8-4-5-8/h6H,2-5,7H2,1H3", "smiles": "CC(CCN)N1CC1"}, {"compound_id": 3219718, "pref_name": "(DIFLUOROMETHOXY)BENZALDEHYDE", "inchikey": "QPBNHDFPMRENBC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F2O2/c9-8(10)12-7-4-2-1-3-6(7)5-11/h1-5,8H", "smiles": "O=CC=1C=CC=CC1OC(F)F"}, {"compound_id": 3243540, "pref_name": "BENZOIC ACID, 4-(HEXYLOXY)-, 4-[(4-BUTYL-2-CYANOPHENOXY)CARBONYL]PHENYL ESTER", "inchikey": "LUFFCZRQCYEJQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H33NO5/c1-3-5-7-8-20-35-27-15-11-24(12-16-27)30(33)36-28-17-13-25(14-18-28)31(34)37-29-19-10-23(9-6-4-2)21-26(29)22-32/h10-19,21H,3-9,20H2,1-2H3", "smiles": "CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)Oc1c(cc(CCCC)cc1)C#N"}, {"compound_id": 3439514, "pref_name": "4-BROMO-N'-((5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)BENZOHYDRAZIDE", "inchikey": "QUSQXVGADBXNIX-SRZZPIQSSA-N", "inchi": "InChI=1S/C18H14BrClN4O/c1-12-16(17(20)24(23-12)15-5-3-2-4-6-15)11-21-22-18(25)13-7-9-14(19)10-8-13/h2-11H,1H3,(H,22,25)/b21-11+", "smiles": "Cc1nn(c(Cl)c1\\C=N\\NC(=O)c2ccc(Br)cc2)c3ccccc3"}, {"compound_id": 3215222, "pref_name": "1-OCTADECYL-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID", "inchikey": "YNVVGWVZIYAFNV-UHFFFAOYSA-N", "inchi": "InChI=1/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25/h21H,2-20H2,1H3,(H,26,27)", "smiles": "O=C1N(CCCCCCCCCCCCCCCCCC)CC(C(=O)O)C1"}, {"compound_id": 3261249, "pref_name": "LOMBAZOLE", "inchikey": "DALSNPRWUFOYDT-UHFFFAOYSA-N", "inchi": "InChI=1/C22H17ClN2/c23-21-9-5-4-8-20(21)22(25-15-14-24-16-25)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-16,22H", "smiles": "ClC=1C=CC=CC1C(C=2C=CC(=CC2)C=3C=CC=CC3)N4C=NC=C4"}, {"compound_id": 3258016, "pref_name": "2,4-DECADIENAL", "inchikey": "JZQKTMZYLHNFPL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3", "smiles": "CCCCCC=CC=CC=O"}, {"compound_id": 3438264, "pref_name": "4-CHLORO-8-METHYL-7-(2-METHYL-ALLYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULEN-1-ONE", "inchikey": "HAXVJXKCQKXHNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3O/c1-9(2)6-18-8-11-4-12(16)5-13-14(11)19(7-10(18)3)15(20)17-13/h4-5,10H,1,6-8H2,2-3H3,(H,17,20)", "smiles": "CC1CN2C(=O)Nc3cc(Cl)cc(CN1CC(=C)C)c23"}, {"compound_id": 3455245, "pref_name": "4-(4-ETHYL-3,5-DIMETHYLPHENOXY)-3-MESITYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "FMLVLAAVMGPFPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32O3/c1-7-22-17(3)14-21(15-18(22)4)29-25-24(23-19(5)12-16(2)13-20(23)6)26(28)30-27(25)10-8-9-11-27/h12-15H,7-11H2,1-6H3", "smiles": "CCc1c(C)cc(OC2=C(C(=O)OC23CCCC3)c4c(C)cc(C)cc4C)cc1C"}, {"compound_id": 3226081, "pref_name": "ETHYL CHLOROACETATE", "inchikey": "VEUUMBGHMNQHGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3", "smiles": "CCOC(=O)CCl"}, {"compound_id": 3241432, "pref_name": "NONANE", "inchikey": "BKIMMITUMNQMOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3", "smiles": "CCCCCCCCC"}, {"compound_id": 3210658, "pref_name": "COLIMECYCLINE", "inchikey": "PITPLQQHSXLBSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C122H172N22O40/c1-18-51(6)24-19-20-31-68(150)132-60(35-41-126-47-130-113(175)76-93(155)87(143(14)15)82-96(158)79-73(99(161)121(82,183)102(76)164)90(152)70-55(118(79,10)180)26-22-29-66(70)148)108(170)140-84(52(7)145)115(177)136-59(34-40-125-46-129-112(174)75-92(154)86(142(12)13)81-95(157)78-72(98(160)120(81,182)101(75)163)89(151)69-54(117(78,9)179)25-21-28-65(69)147)104(166)128-43-37-62-107(169)133-58(33-39-124)106(168)138-64(45-50(4)5)111(173)139-63(44-49(2)3)110(172)134-57(32-38-123)105(167)135-61(109(171)141-85(53(8)146)116(178)137-62)36-42-127-48-131-114(176)77-94(156)88(144(16)17)83-97(159)80-74(100(162)122(83,184)103(77)165)91(153)71-56(119(80,11)181)27-23-30-67(71)149/h21-23,25-30,49-53,57-64,72-88,95-97,125-127,145-149,157-159,179-184H,18-20,24,31-48,123-124H2,1-17H3,(H,128,166)(H,129,174)(H,130,175)(H,131,176)(H,132,150)(H,133,169)(H,134,172)(H,135,167)(H,136,177)(H,137,178)(H,138,168)(H,139,173)(H,140,170)(H,141,171)", "smiles": "CCC(C)CCCCC(=O)NC(CCNCNC(=O)C1=C(O)C(C2C(O)C3C(=C(O)C2(O)C1=O)C(=O)c4c(O)cccc4C3(C)O)N(C)C)C(=O)NC(C(C)O)C(=O)NC(CCNCNC(=O)C5=C(O)C(C6C(O)C7C(=C(O)C6(O)C5=O)C(=O)c8c(O)cccc8C7(C)O)N(C)C)C(=O)NCCC9NC(=O)C(NC(=O)C(CCNCNC(=O)C%10=C(O)C(C%11C(O)C%12C(=C(O)C%11(O)C%10=O)C(=O)c%13c(O)cccc%13C%12(C)O)N(C)C)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC9=O)C(C)O"}, {"compound_id": 3240112, "pref_name": "2-(2-HYDROXYETHYLMERCAPTO)BENZOTHIAZOLE", "inchikey": "PYNOHHMFQYUSDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NOS2/c11-5-6-12-9-10-7-3-1-2-4-8(7)13-9/h1-4,11H,5-6H2", "smiles": "OCCSc1nc2ccccc2s1"}, {"compound_id": 3207286, "pref_name": "2-BUTENEDIOIC ACID, 1,4-BIS(1,3-DIMETHYLBUTYL) ESTER", "inchikey": "NZQQFMVULBBDSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O4/c1-11(2)9-13(5)19-15(17)7-8-16(18)20-14(6)10-12(3)4/h7-8,11-14H,9-10H2,1-6H3", "smiles": "CC(C)CC(C)OC(=O)C=CC(=O)OC(C)CC(C)C"}, {"compound_id": 3444218, "pref_name": "(S)-TERT-BUTYL 1-OXO-1-(THIAZOL-2-YLAMINO)PROPAN-2-YLCARBAMATE", "inchikey": "WSQAONARZJCBLL-ZETCQYMHSA-N", "inchi": "InChI=1S/C11H17N3O3S/c1-7(13-10(16)17-11(2,3)4)8(15)14-9-12-5-6-18-9/h5-7H,1-4H3,(H,13,16)(H,12,14,15)/t7-/m0/s1", "smiles": "C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nccs1"}, {"compound_id": 3441987, "pref_name": "(E)-2-CYANO-N'-((1R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-7,7A-DIHYDROISOBENZOFURAN-5(1H,3H,6H)-YLIDENE)ACETOHYDRAZIDE", "inchikey": "PFKFHISSKWOGIS-ZTZLBLTJSA-N", "inchi": "InChI=1S/C17H17N3O4/c1-10-12(19-20-13(21)4-7-18)3-6-17(2)14(10)16(22)24-15(17)11-5-8-23-9-11/h5,8-9,15H,3-4,6H2,1-2H3,(H,20,21)/b19-12+/t15-,17+/m0/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC/C/1=N\\NC(=O)CC#N"}, {"compound_id": 2123700, "pref_name": "DIFLUNISAL", "inchikey": "HUPFGZXOMWLGNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)", "smiles": "O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O"}, {"compound_id": 3196853, "pref_name": "[[5-[(ACETYLOXY)METHYL]-1-PHENYL-1H-PYRAZOL-3-YL]METHYLENE]PHENYLHYDRAZIDE ACETIC ACID", "inchikey": "OCJHHFFKPBBMOO-HYARGMPZSA-N", "inchi": "InChI=1S/C21H20N4O3/c1-16(26)24(19-9-5-3-6-10-19)22-14-18-13-21(15-28-17(2)27)25(23-18)20-11-7-4-8-12-20/h3-14H,15H2,1-2H3/b22-14+", "smiles": "CC(=O)N(C1=CC=CC=C1)N=CC2=NN(C(=C2)COC(=O)C)C3=CC=CC=C3"}, {"compound_id": 3214604, "pref_name": "3(OR 4)-(4-METHYLPENTEN-3-YL)CYCLOHEX-3-ENE-1-METHYL ACETATE", "inchikey": "IIUKCYITROTKFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-12(2)6-4-7-14-8-5-9-15(10-14)11-17-13(3)16/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1", "smiles": "CC(=O)OC[C@H]1CCC=C(CCC=C(C)C)C1"}, {"compound_id": 3453494, "pref_name": "N-(2,4-DIFLUOROPHENYL)-2-(2-OXOINDOLIN-3-YLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "QOUKTEXOLZMONG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F2N4OS/c16-8-5-6-12(10(17)7-8)19-15(23)21-20-13-9-3-1-2-4-11(9)18-14(13)22/h1-7H,(H,18,20,22)(H2,19,21,23)", "smiles": "Fc1ccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccccc23)c(F)c1"}, {"compound_id": 3457137, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-PHENOXYBENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WBQAGLZEAHRABN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3O2/c1-3-17-18(21)19(24(2)23-17)20(25)22-13-14-9-11-16(12-10-14)26-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,22,25)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccccc3)cc2)c1Cl"}, {"compound_id": 3217307, "pref_name": "N,N-DIISOBUTYLOLEAMIDE", "inchikey": "CDGZMJQGBQRSFY-YPKPFQOOSA-N", "inchi": "InChI=1/C26H51NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(28)27(22-24(2)3)23-25(4)5/h13-14,24-25H,6-12,15-23H2,1-5H3", "smiles": "O=C(N(CC(C)C)CC(C)C)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3202176, "pref_name": "2(1H)-QUINOXALINONE", "inchikey": "FFRYUAVNPBUEIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)", "smiles": "O=c1[nH]c2ccccc2nc1"}, {"compound_id": 3194408, "pref_name": "1,1,1,2,3,3-HEXAFLUORO-4-METHOXYBUTANE", "inchikey": "XHVKFIIHYDDMQB-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6F6O/c1-12-2-4(7,8)3(6)5(9,10)11/h3H,2H2,1H3", "smiles": "FC(C(F)(F)F)C(F)(F)COC"}, {"compound_id": 3226298, "pref_name": "2-BUTANETHIOL", "inchikey": "LOCHFZBWPCLPAN-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1", "smiles": "CCC(C)S"}, {"compound_id": 3250144, "pref_name": "IMIDAZO(1,2-A)QUINOXALINE-2-CARBOXYLIC ACID", "inchikey": "JVKYTWZLUFMIKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7N3O2/c15-11(16)8-6-14-9-4-2-1-3-7(9)12-5-10(14)13-8/h1-6H,(H,15,16)", "smiles": "OC(=O)c1cn2c(cnc3ccccc23)n1"}, {"compound_id": 3221118, "pref_name": "D-GLUCITOL, 1-DEOXY-1-(DIMETHYLAMINO)-", "inchikey": "CUGDYSSBTWBKII-LXGUWJNJSA-N", "inchi": "InChI=1S/C8H19NO5/c1-9(2)3-5(11)7(13)8(14)6(12)4-10/h5-8,10-14H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1", "smiles": "CN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3210909, "pref_name": "4-PHENYL-1-(P-TOLYLSULPHONYL)PIPERIDINE-4-CARBOXYLIC ACID", "inchikey": "RUPQNAVADOVYKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO4S/c1-15-7-9-17(10-8-15)25(23,24)20-13-11-19(12-14-20,18(21)22)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,22)", "smiles": "Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C(=O)O)c1ccccc1"}, {"compound_id": 3440370, "pref_name": "1-(4-METHANESULFONYL-3-METHOXY-2-METHYL-PHENYL)-BUTANE-1,2,3-TRIONE-2-OXIME", "inchikey": "VGBNJTGJLBZCRJ-KAMYIIQDSA-N", "inchi": "InChI=1S/C13H15NO6S/c1-7-9(12(16)11(14-17)8(2)15)5-6-10(13(7)20-3)21(4,18)19/h5-6,17H,1-4H3/b14-11-", "smiles": "COc1c(C)c(ccc1S(=O)(=O)C)C(=O)\\C(=N/O)\\C(=O)C"}, {"compound_id": 3211595, "pref_name": "N-[[1-(ALLYL)-2-PYRROLIDINYL]METHYL]-5-(AMINOSULPHONYL)-2-METHOXYBENZAMIDE MONOHYDROCHLORIDE", "inchikey": "KNPLKAQAZIFQIC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H23N3O4S.ClH/c1-3-8-19-9-4-5-12(19)11-18-16(20)14-10-13(24(17,21)22)6-7-15(14)23-2;/h3,6-7,10,12H,1,4-5,8-9,11H2,2H3,(H,18,20)(H2,17,21,22);1H", "smiles": "Cl.O=C(NCC1N(CC=C)CCC1)C2=CC(=CC=C2OC)S(=O)(=O)N"}, {"compound_id": 3442998, "pref_name": "1-CYCLOBUTYL-7-(3-((METHYLAMINO)METHYL)PYRROLIDIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "DZBWAQRFBKKIDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-21-10-13-7-8-22(11-13)15-5-6-16-18(9-15)23(14-3-2-4-14)12-17(19(16)24)20(25)26/h5-6,9,12-14,21H,2-4,7-8,10-11H2,1H3,(H,25,26)", "smiles": "CNCC1CCN(C1)c2ccc3C(=O)C(=CN(C4CCC4)c3c2)C(=O)O"}, {"compound_id": 3238390, "pref_name": "DISODIUM 5-[[5-[(3-CHLORO-2-HYDROXY-5-SULPHONATOPHENYL)AZO]-2,4-DIHYDROXY-3-[(4-NITROPHENYL)AZO]PHENYL]AZO]SALICYLATE", "inchikey": "KBJHMDLUWPFTBA-UHFFFAOYSA-L", "inchi": "InChI=1/C25H16ClN7O11S.2Na/c26-16-8-14(45(42,43)44)9-17(22(16)35)30-31-19-10-18(29-28-12-3-6-20(34)15(7-12)25(38)39)23(36)21(24(19)37)32-27-11-1-4-13(5-2-11)33(40)41;;/h1-10,34-37H,(H,38,39)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=C(N=NC3=CC(=CC(Cl)=C3O)S(=O)(=O)[O-])C(O)=C(N=NC4=CC=C(C=C4)[N+](=O)[O-])C2O)=CC=C1O"}, {"compound_id": 3254062, "pref_name": "DIARBARONE", "inchikey": "UWKVALJSAVLZDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O4/c1-3-18(4-2)10-9-17-15(20)13-14(19)11-7-5-6-8-12(11)22-16(13)21/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,20)", "smiles": "CCN(CC)CCNC(=O)C1=C(O)Oc2ccccc2C1=O"}, {"compound_id": 3460889, "pref_name": "IMIDAZO[1,2-A]PYRIDINE-2-CARBOXYLIC ACID ", "inchikey": "WQLJLPDGSLZYEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c11-8(12)6-5-10-4-2-1-3-7(10)9-6/h1-5H,(H,11,12)", "smiles": "OC(=O)c1cn2ccccc2n1"}, {"compound_id": 3460346, "pref_name": "2-(ETHYLTHIO)-5-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "RGCCCGCMWXYUOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O2S2/c1-3-22-16-18-14-11(9(2)12(23-14)13(17)20)15(21)19(16)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,17,20)", "smiles": "CCSC1=Nc2sc(C(=O)N)c(C)c2C(=O)N1c3ccccc3"}, {"compound_id": 3456884, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-(TRIFLUOROMETHYL)BENZOIC ACID", "inchikey": "VSIUPXXRSYEWPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N2O5/c1-22-9-6-10(23-2)19-13(18-9)24-8-5-3-4-7(14(15,16)17)11(8)12(20)21/h3-6H,1-2H3,(H,20,21)", "smiles": "COc1cc(OC)nc(Oc2cccc(c2C(=O)O)C(F)(F)F)n1"}, {"compound_id": 2125984, "pref_name": "BIIB021", "inchikey": "QULDDKSCVCJTPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)", "smiles": "COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C"}, {"compound_id": 3206101, "pref_name": "TRIBUTYLETHYLAMMONIUM HYDROGEN CARBONATE", "inchikey": "VFJJWBQTWHPOHT-UHFFFAOYSA-L", "inchi": "InChI=1/C14H32N.CH2O3/c1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;2-1(3)4/h5-14H2,1-4H3;(H2,2,3,4)/q+1;/p-2", "smiles": "CCCC[N+](CC)(CCCC)CCCC.[O-]C(=O)[O-]"}, {"compound_id": 3436683, "pref_name": "5-(2,5-DIMETHOXY-PHENYL)-9-HYDROXY-8H-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOLE-6-ONE", "inchikey": "JHICNIPMNJCBHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16O7/c1-24-10-3-4-15(25-2)13(5-10)18-11-6-16-17(28-9-27-16)7-12(11)20(22)14-8-26-21(23)19(14)18/h3-7,22H,8-9H2,1-2H3", "smiles": "COc1ccc(OC)c(c1)c2c3C(=O)OCc3c(O)c4cc5OCOc5cc24"}, {"compound_id": 3454848, "pref_name": "4-BROMO-N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "LZQFTALHNNEIAA-OBGWFSINSA-N", "inchi": "InChI=1S/C15H11BrClN3S/c1-20-14(10-2-6-12(17)7-3-10)19-15(21-20)18-13-8-4-11(16)5-9-13/h2-9H,1H3/b18-15+", "smiles": "CN1S\\C(=N\\c2ccc(Br)cc2)\\N=C1c3ccc(Cl)cc3"}, {"compound_id": 3236551, "pref_name": "3-(2-CARBOXYETHYL)-2-[2-[[3-(2-CARBOXYETHYL)-5-CHLORO-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-5-CHLOROBENZOTHIAZOLIUM IODIDE", "inchikey": "XYDDQSVVNIJPCO-UHFFFAOYSA-N", "inchi": "InChI=1/C25H22Cl2N2O4S2.HI/c1-2-15(11-22-28(9-7-24(30)31)18-13-16(26)3-5-20(18)34-22)12-23-29(10-8-25(32)33)19-14-17(27)4-6-21(19)35-23;/h3-6,11-14H,2,7-10H2,1H3,(H-,30,31,32,33);1H", "smiles": "[I-].OC(=O)CC[n+]3c4cc(Cl)ccc4sc3C=C(CC)C=C2Sc1ccc(Cl)cc1N2CCC(O)=O"}, {"compound_id": 3260033, "pref_name": "P-[[4-[(2-HYDROXYETHYL)AMINO]-1-NAPHTHYL]AZO]BENZENESULPHONAMIDE", "inchikey": "HHKJIOMRTXTUEN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18N4O3S/c19-26(24,25)14-7-5-13(6-8-14)21-22-18-10-9-17(20-11-12-23)15-3-1-2-4-16(15)18/h1-10,20,23H,11-12H2,(H2,19,24,25)", "smiles": "O=S(=O)(N)C1=CC=C(N=NC2=CC=C(NCCO)C=3C=CC=CC23)C=C1"}, {"compound_id": 3203685, "pref_name": "PHENYLTHIAZOLYLTHIOUREA", "inchikey": "GCZZOZBWAZHCAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3S2/c14-9(13-10-11-6-7-15-10)12-8-4-2-1-3-5-8/h1-7H,(H2,11,12,13,14)", "smiles": "S=C(Nc1nccs1)Nc1ccccc1"}, {"compound_id": 3432040, "pref_name": "TRIFLUMURON", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)", "smiles": "FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1"}, {"compound_id": 3242817, "pref_name": "ISOPROPYL (Z)-DOCOS-13-ENOATE", "inchikey": "LSVOEQJPCKJJLA-QXMHVHEDSA-N", "inchi": "InChI=1/C25H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24(2)3/h11-12,24H,4-10,13-23H2,1-3H3", "smiles": "O=C(OC(C)C)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3440937, "pref_name": "2-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-P-TOLYL-3-(TRIMETHYLSILYL)PROPANENITRILE", "inchikey": "KIEYKCWJUIGWNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4Si/c1-14-5-7-15(8-6-14)16(9-17,11-21(2,3)4)10-20-13-18-12-19-20/h5-8,12-13H,10-11H2,1-4H3", "smiles": "Cc1ccc(cc1)C(Cn2cncn2)(C[Si](C)(C)C)C#N"}, {"compound_id": 3212265, "pref_name": "ELDACIMIBE", "inchikey": "MOHBGZCXTUPLNY-BZDUDJNJSA-N", "inchi": "InChI=1S/C39H58N2O5/c1-13-14-15-16-21-41(25-27-19-17-26(18-20-27)24-36(2,3)4)33(31-34(43)45-39(11,12)46-35(31)44)40-28-22-29(37(5,6)7)32(42)30(23-28)38(8,9)10/h17-20,22-23,31,42H,13-16,21,24-25H2,1-12H3/b40-33+", "smiles": "CCCCCCN(Cc1ccc(CC(C)(C)C)cc1)C(Nc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)=C3C(=O)OC(C)(C)OC3=O"}, {"compound_id": 3451316, "pref_name": "3-(3-BROMOPHENYL)-N-CYCLOHEXYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "QZIDUAVUQSJMQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20BrN3S/c17-13-6-4-5-12(11-13)15-9-10-20(19-15)16(21)18-14-7-2-1-3-8-14/h4-6,11,14H,1-3,7-10H2,(H,18,21)", "smiles": "Brc1cccc(c1)C2=NN(CC2)C(=S)NC3CCCCC3"}, {"compound_id": 3240936, "pref_name": "TRANS-(\u00b1)-(3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2H-BENZO[A]QUINOLIZIN-2-YLIDENE)MALONONITRILE", "inchikey": "QBYYWAACEVWMKS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23N3O2/c1-4-13-12-23-6-5-14-7-19(24-2)20(25-3)9-17(14)18(23)8-16(13)15(10-21)11-22/h7,9,13,18H,4-6,8,12H2,1-3H3", "smiles": "N#CC(C#N)=C1CC2C3=CC(OC)=C(OC)C=C3CCN2CC1CC"}, {"compound_id": 3432352, "pref_name": "1-[4,5-DIHYDRO-5-(2,5-DIMETHOXYPHENYL)-3-(NAPHTH-1-YL)-1H-PYRAZOL-1-YL]ETHANONE ", "inchikey": "MUXCSQRFRVRWRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O3/c1-15(26)25-22(20-13-17(27-2)11-12-23(20)28-3)14-21(24-25)19-10-6-8-16-7-4-5-9-18(16)19/h4-13,22H,14H2,1-3H3", "smiles": "COc1ccc(OC)c(c1)C2CC(=NN2C(=O)C)c3cccc4ccccc34"}, {"compound_id": 3205169, "pref_name": "15-METHYLHEXADECYL DOCOS-13-ENOATE", "inchikey": "IHRNYXRSNHEHHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C39H76O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-36-39(40)41-37-34-31-28-25-22-19-18-20-23-26-29-32-35-38(2)3/h11-12,38H,4-10,13-37H2,1-3H3", "smiles": "O=C(OCCCCCCCCCCCCCCC(C)C)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 2125459, "pref_name": "TICAGRELOR", "inchikey": "OEKWJQXRCDYSHL-FNOIDJSQSA-N", "inchi": "InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1", "smiles": "CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1"}, {"compound_id": 3441117, "pref_name": "9-PHENYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6,11-TETRAEN-11-YL-CYANAMIDE", "inchikey": "BJKBNOMYVCXFRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O/c18-11-19-16-20-14-10-17(21-16,12-6-2-1-3-7-12)22-15-9-5-4-8-13(14)15/h1-9,14H,10H2,(H2,19,20,21)", "smiles": "N#C\\N=C/1\\NC2CC(N1)(Oc3ccccc23)c4ccccc4"}, {"compound_id": 3456693, "pref_name": "1-(4-(3-(4-(3,3-DIMETHYLOXIRAN-2-YL)-2-METHYLBUTYL)OXIRAN-2-YL)PHENYL)-2,2,2-TRIFLUOROETHANONE", "inchikey": "HZWJBVJZLJCOQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23F3O3/c1-11(4-9-15-18(2,3)25-15)10-14-16(24-14)12-5-7-13(8-6-12)17(23)19(20,21)22/h5-8,11,14-16H,4,9-10H2,1-3H3", "smiles": "CC(CCC1OC1(C)C)CC2OC2c3ccc(cc3)C(=O)C(F)(F)F"}, {"compound_id": 3437701, "pref_name": "4-AMINO-1-TETRADECYLPYRIDINIUMBROMIDE", "inchikey": "YPFGMLWKEVDJIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H34N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-17-14-19(20)15-18-21;/h14-15,17-18,20H,2-13,16H2,1H3;1H", "smiles": "[Br-].CCCCCCCCCCCCCC[n+]1ccc(N)cc1"}, {"compound_id": 2123405, "pref_name": "CHLORAMPHENICOL SODIUM SUCCINATE", "inchikey": "RPLOPBHEZLFENN-HTMVYDOJSA-M", "inchi": "InChI=1S/C15H16Cl2N2O8.Na/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26;/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21);/q;+1/p-1/t10-,13-;/m1./s1", "smiles": "O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Na+]"}, {"compound_id": 3242889, "pref_name": "AMYL NITRATE", "inchikey": "HSNWZBCBUUSSQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3", "smiles": "CCCCCO[N+](=O)[O-]"}, {"compound_id": 3453683, "pref_name": "2-[ALPHA-METHOXYIMINO-2-(ALPHA-METHYL-4-TRIFLUOROMETHYL-BENZYL)OXYIMINOMETHYLBENZYL]-1-METHYLIMIDAZOL", "inchikey": "SEKNHDZUFFRCRA-VSICBDRASA-N", "inchi": "InChI=1S/C22H21F3N4O2/c1-15(16-8-10-18(11-9-16)22(23,24)25)31-27-14-17-6-4-5-7-19(17)20(28-30-3)21-26-12-13-29(21)2/h4-15H,1-3H3/b27-14+,28-20+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OC(C)c2ccc(cc2)C(F)(F)F)\\c3nccn3C"}, {"compound_id": 3247970, "pref_name": "1,1'-OXYBIS[2,3-DICHLOROPROPANE]", "inchikey": "DWUVEXODBSOVSX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10Cl4O/c7-1-5(9)3-11-4-6(10)2-8/h5-6H,1-4H2", "smiles": "ClCC(Cl)COCC(Cl)CCl"}, {"compound_id": 3458643, "pref_name": "(E)-3-(BIPHENYL-4-YL)-1-(2,5-DIMETHYLFURAN-3-YL)PROP-2-EN-1-ONE", "inchikey": "JLHZRVBPCCDDDD-JLHYYAGUSA-N", "inchi": "InChI=1S/C21H18O2/c1-15-14-20(16(2)23-15)21(22)13-10-17-8-11-19(12-9-17)18-6-4-3-5-7-18/h3-14H,1-2H3/b13-10+", "smiles": "Cc1oc(C)c(c1)C(=O)\\C=C\\c2ccc(cc2)c3ccccc3"}, {"compound_id": 3453959, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-METHOXYBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "IHHGYIAMYMBJEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O3/c1-13-11-14(2)18(22)17(12-13)20(26)24(21(3,4)5)23-19(25)15-7-9-16(27-6)10-8-15/h7-12H,1-6H3,(H,23,25)", "smiles": "COc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2Cl)C(C)(C)C"}, {"compound_id": 3204848, "pref_name": "METHOXYCHLOR", "inchikey": "IAKOZHOLGAGEJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3", "smiles": "COc1ccc(cc1)C(c1ccc(OC)cc1)C(Cl)(Cl)Cl"}, {"compound_id": 3456443, "pref_name": "3-(4-(DIMETHYLAMINO)PHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "AMLRMDZABZAEOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12F3NOS/c1-15(2)8-3-5-9(6-4-8)17-7-10(16)11(12,13)14/h3-6H,7H2,1-2H3", "smiles": "CN(C)c1ccc(SCC(=O)C(F)(F)F)cc1"}, {"compound_id": 3232448, "pref_name": "6-FLUORO-2-METHYL-2,3-DIHYDRO-1H-INDEN-1-ONE", "inchikey": "BABIQLUCYVRCIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9FO/c1-6-4-7-2-3-8(11)5-9(7)10(6)12/h2-3,5-6H,4H2,1H3", "smiles": "CC1Cc2ccc(F)cc2C1=O"}, {"compound_id": 3205336, "pref_name": "1-BROMO-3,5-DI-TERT-BUTYLBENZENE", "inchikey": "BUOWTUULDKULFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21Br/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,1-6H3", "smiles": "CC(C)(C)c1cc(Br)cc(c1)C(C)(C)C"}, {"compound_id": 3445852, "pref_name": "1-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)UREA", "inchikey": "LVERGVHQUSGWOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11ClF3N3OS/c20-13-7-6-11(19(21,22)23)9-14(13)24-17(27)26-18-25-16-12-4-2-1-3-10(12)5-8-15(16)28-18/h1-9H,(H2,24,25,26,27)", "smiles": "FC(F)(F)c1ccc(Cl)c(NC(=O)Nc2nc3c(ccc4ccccc34)s2)c1"}, {"compound_id": 3434105, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N,1-DIMETHYL-3-NITRO-6-PROPOXY-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "FSTJBRJFYCCULF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN4O3/c1-4-9-24-15-8-6-13(21(22)23)16(20(15)3)19(2)11-12-5-7-14(17)18-10-12/h5,7,10,15H,4,6,8-9,11H2,1-3H3", "smiles": "CCCOC1CCC(=C(N(C)Cc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3213002, "pref_name": "3-PYRIDYLACRYLIC ACID", "inchikey": "LKDFTXDJKHGCAC-SNAWJCMRSA-N", "inchi": "InChI=1/C8H7NO2/c10-8(11)5-4-7-3-1-2-6-9-7/h1-6H,(H,10,11)", "smiles": "O=C(O)C=CC1=NC=CC=C1"}, {"compound_id": 3436408, "pref_name": "(R)-ETHYL 5-AMINO-4-(FURAN-2-YL)-2-METHYL-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "WVRHLGACEZALAP-INIZCTEOSA-N", "inchi": "InChI=1S/C20H22N2O4/c1-3-24-20(23)15-11(2)26-19-17(16(15)14-9-6-10-25-14)18(21)12-7-4-5-8-13(12)22-19/h6,9-10,16H,3-5,7-8H2,1-2H3,(H2,21,22)/t16-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4occc4"}, {"compound_id": 3211735, "pref_name": "N,N'-NAPHTHALENE-1,5-DIYLBIS(4-((2,3-DICHLOROPHENYL)AZO)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE)", "inchikey": "JFWLZGFQYNTGAI-NQOGYPPHSA-N", "inchi": "InChI=1S/C44H26Cl4N6O4/c45-31-15-7-19-35(37(31)47)51-53-39-25-11-3-1-9-23(25)21-29(41(39)55)43(57)49-33-17-5-14-28-27(33)13-6-18-34(28)50-44(58)30-22-24-10-2-4-12-26(24)40(42(30)56)54-52-36-20-8-16-32(46)38(36)48/h1-22,55-56H,(H,49,57)(H,50,58)/b53-51+,54-52+", "smiles": "Clc1cccc(NN=C2C(=O)C(=Cc3ccccc23)C(=O)Nc2cccc3c(NC(=O)C4=Cc5ccccc5C(=NNc5cccc(Cl)c5Cl)C4=O)cccc23)c1Cl"}, {"compound_id": 3459596, "pref_name": "(2S,4AR,8R,8AR)-4,7-DIMETHYL-2-(2,4,5-TRIMETHOXYPHENYL)-3,4,4A,5,8,8A-HEXAHYDRO-2H-CHROMENE-4,8-DIOL", "inchikey": "VQLFWWDMKWFUJN-XTXBUMIZSA-N", "inchi": "InChI=1S/C20H28O6/c1-11-6-7-13-19(18(11)21)26-17(10-20(13,2)22)12-8-15(24-4)16(25-5)9-14(12)23-3/h6,8-9,13,17-19,21-22H,7,10H2,1-5H3/t13-,17+,18-,19-,20?/m1/s1", "smiles": "COc1cc(OC)c(cc1OC)[C@@H]2CC(C)(O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2"}, {"compound_id": 3254172, "pref_name": "ACETIC ACID, CYANO-, PROPYL ESTER", "inchikey": "NLFIMXLLXGTDME-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO2/c1-2-5-9-6(8)3-4-7/h2-3,5H2,1H3", "smiles": "CCCOC(=O)CC#N"}, {"compound_id": 3451930, "pref_name": "(2E)-N-CYCLOPROPYL-3-(1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL)ACRYLAMIDE", "inchikey": "BXDYSLCGZBAZMF-RMKNXTFCSA-N", "inchi": "InChI=1S/C20H18N4O/c25-19(22-17-7-8-17)9-6-16-14-24(18-4-2-1-3-5-18)23-20(16)15-10-12-21-13-11-15/h1-6,9-14,17H,7-8H2,(H,22,25)/b9-6+", "smiles": "O=C(NC1CC1)\\C=C\\c2cn(nc2c3ccncc3)c4ccccc4"}, {"compound_id": 2319852, "pref_name": "LFF-571", "inchikey": "GNLYKLDXQZHYTR-LMOGNUDZSA-N", "inchi": "InChI=1S/C60H63N13O13S6/c1-28(2)44-58-72-47(39(92-58)23-85-5)51(80)62-22-42(75)69-48(49(78)30-11-7-6-8-12-30)57-67-38(26-89-57)55-65-36(24-88-55)46-33(53-66-37(25-87-53)50(79)64-35(21-41(74)61-4)56-71-45(29(3)91-56)52(81)70-44)18-19-34(63-46)54-68-40(27-90-54)73(20-10-9-13-43(76)77)60(84)86-32-16-14-31(15-17-32)59(82)83/h6-8,11-12,18-19,24-28,31-32,35,44,48-49,78H,9-10,13-17,20-23H2,1-5H3,(H,61,74)(H,62,80)(H,64,79)(H,69,75)(H,70,81)(H,76,77)(H,82,83)/t31-,32-,35-,44-,48-,49-/m0/s1", "smiles": "CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C"}, {"compound_id": 3224332, "pref_name": "2'-CHLOROETHYL 3-AMINO-4-METHYLBENZOATE", "inchikey": "LBGGAUWOOUUZMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO2/c1-7-2-3-8(6-9(7)12)10(13)14-5-4-11/h2-3,6H,4-5,12H2,1H3", "smiles": "Cc1c(N)cc(cc1)C(=O)OCCCl"}, {"compound_id": 3256451, "pref_name": "1-[(1-ETHYL-2-PYRROLIDINYL)METHYL]-5-(4-METHOXYPHENYL)BIGUANIDE", "inchikey": "USFOURJIXLSLPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26N6O/c1-3-22-10-4-5-13(22)11-19-15(17)21-16(18)20-12-6-8-14(23-2)9-7-12/h6-9,13H,3-5,10-11H2,1-2H3,(H5,17,18,19,20,21)", "smiles": "N=C(NC(=N)NCC1N(CC)CCC1)NC2=CC=C(OC)C=C2"}, {"compound_id": 3216525, "pref_name": "2-FURFURYL-N-(3-METHYLBUTYLIDENE)AMINE", "inchikey": "MXIKHMGQIAQRPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-9(2)5-6-11-8-10-4-3-7-12-10/h3-4,6-7,9H,5,8H2,1-2H3", "smiles": "CC(C)CC=NCc1occc1"}, {"compound_id": 3196408, "pref_name": "SEBACOYL DICHLORIDE", "inchikey": "WMPOZLHMGVKUEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16Cl2O2/c11-9(13)7-5-3-1-2-4-6-8-10(12)14/h1-8H2", "smiles": "O=C(Cl)CCCCCCCCC(=O)Cl"}, {"compound_id": 3227743, "pref_name": "1-NAPHTHALENECARBOXYLIC ACID, 6-(CHLOROSULFONYL)-2-HYDROXY-", "inchikey": "YTGWIRDQNSSAJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClO5S/c12-18(16,17)7-2-3-8-6(5-7)1-4-9(13)10(8)11(14)15/h1-5,13H,(H,14,15)", "smiles": "OC(=O)c1c(O)ccc2c1ccc(c2)S(=O)(=O)Cl"}, {"compound_id": 3427580, "pref_name": "3-(4-(2-(5-(4-FLUOROPHENYL)-1,2,4-OXADIAZOL-3-YL)ETHOXY)PHENYL)-2-ISOPROPOXYPROPANOIC ACID ", "inchikey": "STGWLVIBJLXXID-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN2O5/c1-14(2)29-19(22(26)27)13-15-3-9-18(10-4-15)28-12-11-20-24-21(30-25-20)16-5-7-17(23)8-6-16/h3-10,14,19H,11-13H2,1-2H3,(H,26,27)", "smiles": "CC(C)OC(Cc1ccc(OCCc2noc(n2)c3ccc(F)cc3)cc1)C(=O)O"}, {"compound_id": 3452504, "pref_name": "CIS-3-(3,4-DIMETHOXYPHENYL)-6-(3,5-DIMETHOXYSTYRYL)COUMARIN", "inchikey": "VFZABZVDBMXLIQ-WAYWQWQTSA-N", "inchi": "InChI=1S/C27H24O6/c1-29-21-12-18(13-22(16-21)30-2)6-5-17-7-9-24-20(11-17)14-23(27(28)33-24)19-8-10-25(31-3)26(15-19)32-4/h5-16H,1-4H3/b6-5-", "smiles": "COc1cc(OC)cc(\\C=C/c2ccc3OC(=O)C(=Cc3c2)c4ccc(OC)c(OC)c4)c1"}, {"compound_id": 2126681, "pref_name": "FASIGLIFAM", "inchikey": "BZCALJIHZVNMGJ-HSZRJFAPSA-N", "inchi": "InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1", "smiles": "Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1"}, {"compound_id": 3434561, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(1-(3-FLUOROPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "APOJABIERIMJJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22F2N4O2S/c1-12(2)25-21(29)20(15-6-5-7-16(23)10-15)28(17-9-8-13(3)18(24)11-17)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3cccc(F)c3"}, {"compound_id": 3200883, "pref_name": "2-(2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHOXY)ETHYL PALMITATE", "inchikey": "MLWVTLFAQAGOGZ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCO"}, {"compound_id": 3441999, "pref_name": "(3R,3AR)-3-(FURAN-3-YL)-3A-METHYL-7-((E)-(2-PHENYLHYDRAZONO)METHYL)-3A,4,5,6-TETRAHYDROISOBENZOFURAN-1(3H)-ONE", "inchikey": "VEDPCFWOSNOGFE-DOXZCSRISA-N", "inchi": "InChI=1S/C20H20N2O3/c1-20-10-5-6-14(12-21-22-16-7-3-2-4-8-16)17(20)19(23)25-18(20)15-9-11-24-13-15/h2-4,7-9,11-13,18,22H,5-6,10H2,1H3/b21-12+/t18-,20+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)\\C=N\\Nc4ccccc4"}, {"compound_id": 3429765, "pref_name": "1-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)-4-(AMINOMETHYL)PIPERIDIN-4-OL ", "inchikey": "SWFXUXPWVKGLTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24BrClN2O2/c21-17-3-6-19(26-13-15-1-4-18(22)5-2-15)16(11-17)12-24-9-7-20(25,14-23)8-10-24/h1-6,11,25H,7-10,12-14,23H2", "smiles": "NCC1(O)CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1"}, {"compound_id": 3448220, "pref_name": "2,2-DICHLORO-N-(3-(4-CHLOROPHENYL)PROPYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "IWFOBBYEAXNELF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20Cl3NO/c1-3-15(11(2)16(15,18)19)14(21)20-10-4-5-12-6-8-13(17)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H,20,21)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCCc2ccc(Cl)cc2"}, {"compound_id": 3246312, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 15 EO", "inchikey": "UZPKCFKPOVOGRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H88O17/c1-3-4-5-6-7-8-9-10-11-12-14-47-16-18-49-20-22-51-24-26-53-28-30-55-32-34-57-36-38-59-40-42-61-43-41-60-39-37-58-35-33-56-31-29-54-27-25-52-23-21-50-19-17-48-15-13-44(45)46-2/h3-43H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3426775, "pref_name": "OCTANAL", "inchikey": "NUJGJRNETVAIRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3", "smiles": "CCCCCCCC=O"}, {"compound_id": 3199116, "pref_name": "PHENOL, 4,4'-(1,1-DIOXIDO-3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS[5-METHYL-2-(1-METHYLETHYL)-", "inchikey": "PRZSXZWFJHEZBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3", "smiles": "CC(C)c1cc(c(C)cc1O)C1(OS(=O)(=O)c2ccccc12)c1cc(C(C)C)c(O)cc1C"}, {"compound_id": 3233043, "pref_name": "3,4-DIMETHOXY-\u00df-METHYLPHENETHYLAMINE", "inchikey": "RRARQHPQZWUMFW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17NO2/c1-8(7-12)9-4-5-10(13-2)11(6-9)14-3/h4-6,8H,7,12H2,1-3H3", "smiles": "O(C1=CC=C(C=C1OC)C(C)CN)C"}, {"compound_id": 3197085, "pref_name": "METHYL (20\u00df)-19,20-DIHYDRO-3-OXOVOBASAN-17-OATE", "inchikey": "FFVRRQMGGGTQRH-DTPILHQWSA-N", "inchi": "InChI=1/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3", "smiles": "O=C(OC)C1C2N(C)CC(CC)C1CC(=O)C=3NC=4C=CC=CC4C3C2"}, {"compound_id": 3200140, "pref_name": "SEC-HEPTYL ISOVALERATE", "inchikey": "WKYOJXDCBZERAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-5-6-7-8-11(4)14-12(13)9-10(2)3/h10-11H,5-9H2,1-4H3", "smiles": "O=C(CC(C)C)OC(C)CCCCC"}, {"compound_id": 3435706, "pref_name": "(S)-2-(3-(5H-DIBENZ[B,F]AZEPINE-5-YL)-3-OXOPROPYLAMINO)PROPANOIC ACID", "inchikey": "DZTXKQJQCHEIDY-AWEZNQCLSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-14(20(24)25)21-13-12-19(23)22-17-8-4-2-6-15(17)10-11-16-7-3-5-9-18(16)22/h2-11,14,21H,12-13H2,1H3,(H,24,25)/t14-/m0/s1", "smiles": "C[C@H](NCCC(=O)N1c2ccccc2C=Cc3ccccc13)C(=O)O"}, {"compound_id": 3215095, "pref_name": "SODIUM HYDROGEN DI(ACETATE)", "inchikey": "BHZOKUMUHVTPBX-UHFFFAOYSA-L", "inchi": "InChI=1/2C2H4O2.Na/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+1/p-2", "smiles": "[Na+].CC(=O)[O-].CC(=O)[O-]"}, {"compound_id": 3253837, "pref_name": "2-BROMOPHENOL", "inchikey": "VADKRMSMGWJZCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H", "smiles": "Oc1ccccc1Br"}, {"compound_id": 3204171, "pref_name": "TRILEAD DIOXIDE PHOSPHONATE", "inchikey": "VAOOPULOMAMBPQ-UHFFFAOYSA-L", "inchi": "InChI=1/H3O3P.2O.3Pb.2H/c1-4(2)3;;;;;;;/h4H,(H2,1,2,3);;;;;;;/q;;;2*+2;+4;;/p-2/rH3O3P.2OPb.H2Pb/c1-4(2)3;2*1-2;/h4H,(H2,1,2,3);;;1H2/q;2*+2;+4/p-2", "smiles": "[PbH2+2].[O-]P(=O)[O-].O=[Pb].O=[Pb]"}, {"compound_id": 2125346, "pref_name": "TACROLIMUS", "inchikey": "QJJXYPPXXYFBGM-LFZNUXCKSA-N", "inchi": "InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1", "smiles": "C=CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC"}, {"compound_id": 3259709, "pref_name": "4-NITROBENZYLAMMONIUM HYDROCHLORIDE", "inchikey": "SMIXZZMSWYOQPW-UHFFFAOYSA-O", "inchi": "InChI=1/C7H8N2O2.ClH/c8-5-6-1-3-7(4-2-6)9(10)11;/h1-4H,5,8H2;1H/p+1", "smiles": "Cl.O=[N+]([O-])C1=CC=C(C=C1)C[NH3+]"}, {"compound_id": 3440942, "pref_name": "REL-EXO-(1R,5R,11S)-11-METHYL-1,2,5,6-TETRAHYDRO-4H-1,5-METHANO-BENZO[E][1,3]DIAZOCIN-3-YLIDENE-CYANAMIDE", "inchikey": "UTFFYIDMMQZDEI-XXILOJSOSA-N", "inchi": "InChI=1S/C13H14N4/c1-8-11-6-9-4-2-3-5-10(9)12(8)17-13(16-11)15-7-14/h2-5,8,11-12H,6H2,1H3,(H2,15,16,17)/t8-,11+,12+/m0/s1", "smiles": "C[C@H]1[C@H]2Cc3ccccc3[C@@H]1N\\C(=N\\C#N)\\N2"}, {"compound_id": 3450768, "pref_name": "5-(L-HYDROXYETHYL)-2-ISOPROPENYL-4,6-DIMETHOXY-2,3-DIHYDROBENZOFURAN", "inchikey": "HBYFLZJSZNWCJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O4/c1-8(2)11-6-10-12(19-11)7-13(17-4)14(9(3)16)15(10)18-5/h7,9,11,16H,1,6H2,2-5H3", "smiles": "COc1cc2OC(Cc2c(OC)c1C(C)O)C(=C)C"}, {"compound_id": 3438210, "pref_name": "N-BENZOYL-N'-(2,6-DIMETHOXYBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "QXSUBFOMPNUSES-BUVRLJJBSA-N", "inchi": "InChI=1S/C22H19N3O4/c1-28-19-9-6-10-20(29-2)18(19)15-24-25(21(26)16-7-4-3-5-8-16)22(27)17-11-13-23-14-12-17/h3-15H,1-2H3/b24-15+", "smiles": "COc1cccc(OC)c1\\C=N\\N(C(=O)c2ccccc2)C(=O)c3ccncc3"}, {"compound_id": 3441222, "pref_name": "6-THIOXO-5-(3-(TRIFLUOROMETHYL)PHENYL)-6,7-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "IJQXKSCYEMKPGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7F3N4OS/c13-12(14,15)6-2-1-3-7(4-6)19-10(20)8-5-16-18-9(8)17-11(19)21/h1-5H,(H2,16,17,18,21)", "smiles": "FC(F)(F)c1cccc(c1)N2C(=S)Nc3[nH]ncc3C2=O"}, {"compound_id": 3237926, "pref_name": "FLUOROMETHANE", "inchikey": "NBVXSUQYWXRMNV-UHFFFAOYSA-N", "inchi": "InChI=1/CH3F/c1-2/h1H3", "smiles": "CF"}, {"compound_id": 3226446, "pref_name": "6-NITRO-1,3,8-TRICHLORODIBENZOFURAN", "inchikey": "FDHMWCYHLUFGNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl3NO3/c13-5-1-7-11-8(15)2-6(14)4-10(11)19-12(7)9(3-5)16(17)18/h1-4H", "smiles": "[O-][N+](=O)C1=C2OC3=CC(Cl)=CC(Cl)=C3C2=CC(Cl)=C1"}, {"compound_id": 3446522, "pref_name": "PENTANE-1,5-DIOCTANOATE", "inchikey": "HAPDDVNSFCRIGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O4/c1-3-5-7-9-12-16-20(22)24-18-14-11-15-19-25-21(23)17-13-10-8-6-4-2/h3-19H2,1-2H3", "smiles": "CCCCCCCC(=O)OCCCCCOC(=O)CCCCCCC"}, {"compound_id": 3251746, "pref_name": "1-PHENOXY(3-(PERFLUORO-7-METHYLOCTYL)PROPAN-2-OL)", "inchikey": "BVQDBQFRYDVCDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11F19O2/c19-10(20,6-8(38)7-39-9-4-2-1-3-5-9)12(22,23)14(26,27)16(30,31)15(28,29)13(24,25)11(21,17(32,33)34)18(35,36)37/h1-5,8,38H,6-7H2", "smiles": "C1=C(OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C=CC=C1"}, {"compound_id": 3241602, "pref_name": "BULBOCAPNINE", "inchikey": "LODGIKWNLDQZBM-LBPRGKRZSA-N", "inchi": "InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1", "smiles": "COc1c(O)c2c(C[C@@H]3N(C)CCc4c3c2c2OCOc2c4)cc1"}, {"compound_id": 2126442, "pref_name": "DEXFENFLURAMINE", "inchikey": "DBGIVFWFUFKIQN-VIFPVBQESA-N", "inchi": "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1", "smiles": "CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1"}, {"compound_id": 3261933, "pref_name": "BUTANAMIDE, N-(6-ETHOXY-2-BENZOTHIAZOLYL)-3-OXO-", "inchikey": "GXFGVXXEQKKDGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3S/c1-3-18-9-4-5-10-11(7-9)19-13(14-10)15-12(17)6-8(2)16/h4-5,7H,3,6H2,1-2H3,(H,14,15,17)", "smiles": "CCOc1cc2c(cc1)nc(NC(=O)CC(=O)C)s2"}, {"compound_id": 3257861, "pref_name": "ETHYL [(5-CHLOROTHIOPHEN-2-YL)SULFONYL]CARBAMATE", "inchikey": "XALLJMFDLUYTTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClNO4S2/c1-2-13-7(10)9-15(11,12)6-4-3-5(8)14-6/h3-4H,2H2,1H3,(H,9,10)", "smiles": "CCOC(=O)NS(=O)(=O)c1ccc(Cl)s1"}, {"compound_id": 3200981, "pref_name": "2-AMINO-3-HYDROXYPYRIDINE", "inchikey": "BMTSZVZQNMNPCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O/c6-5-4(8)2-1-3-7-5/h1-3,8H,(H2,6,7)", "smiles": "Nc1ncccc1O"}, {"compound_id": 3434147, "pref_name": "1-[(3S)-3-PHENYLHEXYL]-1H-1,2,4-TRIAZOLE ", "inchikey": "SZFARRKCEJVIPE-ZDUSSCGKSA-N", "inchi": "InChI=1S/C14H19N3/c1-2-6-13(14-7-4-3-5-8-14)9-10-17-12-15-11-16-17/h3-5,7-8,11-13H,2,6,9-10H2,1H3/t13-/m0/s1", "smiles": "CCC[C@@H](CCn1cncn1)c2ccccc2"}, {"compound_id": 3260182, "pref_name": "DIETHYL ((PHENYLTHIO)METHYL)PHOSPHONATE", "inchikey": "FBUXEPJJFVDUFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)10-16-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3", "smiles": "CCOP(=O)(CSc1ccccc1)OCC"}, {"compound_id": 3215163, "pref_name": "VINYL PENTAFLUOROPROPIONATE", "inchikey": "PCFBPKXOEGIKMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3F5O2/c1-2-12-3(11)4(6,7)5(8,9)10/h2H,1H2", "smiles": "FC(F)(F)C(F)(F)C(=O)OC=C"}, {"compound_id": 3441381, "pref_name": "1-HYDROXY-2-ALLYLOXYBENZENE", "inchikey": "FNEJKCGACRPXBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6,10H,1,7H2", "smiles": "Oc1ccccc1OCC=C"}, {"compound_id": 3262069, "pref_name": "N-(2,3-EPOXYPROPYL)PHTHALIMIDE", "inchikey": "DUILGEYLVHGSEE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H9NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-4,7H,5-6H2", "smiles": "O=C1C=2C=CC=CC2C(=O)N1CC3OC3"}, {"compound_id": 3232710, "pref_name": "1,5,9,13-TETRAMETHYL-1-VINYLTETRADECYL ACETATE", "inchikey": "GKWIQRXSJFOVGL-UHFFFAOYSA-N", "inchi": "InChI=1/C22H42O2/c1-8-22(7,24-21(6)23)17-11-16-20(5)15-10-14-19(4)13-9-12-18(2)3/h8,18-20H,1,9-17H2,2-7H3", "smiles": "O=C(OC(C=C)(C)CCCC(C)CCCC(C)CCCC(C)C)C"}, {"compound_id": 3208311, "pref_name": "(CIS)-1,1'-(1,2-CYCLOPROPANEDIYL)BISBENZENE", "inchikey": "ZSIYTDQNAOYUNE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14/c1-3-7-12(8-4-1)14-11-15(14)13-9-5-2-6-10-13/h1-10,14-15H,11H2", "smiles": "C=1C=CC(=CC1)C2CC2C=3C=CC=CC3"}, {"compound_id": 3237778, "pref_name": "DISODIUM 7-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "OWJBWTPIJLQHBO-UHFFFAOYSA-L", "inchi": "InChI=1/C19H12Cl2N6O7S2.2Na/c20-17-23-18(21)25-19(24-17)22-10-5-6-11-9(7-10)8-14(36(32,33)34)15(16(11)28)27-26-12-3-1-2-4-13(12)35(29,30)31;;/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Clc4nc(Nc2cc3cc(c(N=Nc1ccccc1S([O-])(=O)=O)c(O)c3cc2)S([O-])(=O)=O)nc(Cl)n4"}, {"compound_id": 3194496, "pref_name": "4-CHLORO-3-METHOXY-2-METHYLPYRIDINE N-OXIDE", "inchikey": "TWXMQDRFBLSXFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClNO2/c1-5-7(11-2)6(8)3-4-9(5)10/h3-4H,1-2H3", "smiles": "COc1c(C)[n+]([O-])ccc1Cl"}, {"compound_id": 3236193, "pref_name": "1-METHYLINOSINE", "inchikey": "WJNGQIYEQLPJMN-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1", "smiles": "CN1C=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O"}, {"compound_id": 3258297, "pref_name": "2-(2-METHYLPROPOXY)-1,2-DIPHENYLETHANONE", "inchikey": "JMVZGKVGQDHWOI-UHFFFAOYNA-N", "inchi": "InChI=1S/C18H20O2/c1-14(2)13-20-18(16-11-7-4-8-12-16)17(19)15-9-5-3-6-10-15/h3-12,14,18H,13H2,1-2H3/t18-/m0/s1", "smiles": "CC(C)COC(C(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3200338, "pref_name": "CASRN ONLY 18209-75-1", "inchikey": "OSCCDXHPMYNADD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H15N3Si/c1-5-8(4,6-2)7-3/h5-7H,1-4H3", "smiles": "CN[Si](C)(NC)NC"}, {"compound_id": 3211239, "pref_name": "BIS[2-HYDROXY-3-[(1-OXOOCTADEC-9-ENYL)OXY]PROPYL] ADIPATE", "inchikey": "ARLXGBZNBMODOR-UHFFFAOYSA-N", "inchi": "InChI=1/C48H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-45(51)55-39-43(49)41-57-47(53)37-33-34-38-48(54)58-42-44(50)40-56-46(52)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43-44,49-50H,3-16,21-42H2,1-2H3", "smiles": "O=C(OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3456130, "pref_name": "(E)-3-(4-(DIMETHYLAMINO)PHENYL)-1-(5-ISOPROPYLPYRAZIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "JSSKMOPDEPGNOS-JXMROGBWSA-N", "inchi": "InChI=1S/C18H21N3O/c1-13(2)16-11-20-17(12-19-16)18(22)10-7-14-5-8-15(9-6-14)21(3)4/h5-13H,1-4H3/b10-7+", "smiles": "CC(C)c1cnc(cn1)C(=O)\\C=C\\c2ccc(cc2)N(C)C"}, {"compound_id": 3202235, "pref_name": "2-(4-AMINO-3-NITROBENZOYL)BENZOIC ACID", "inchikey": "NYGUWSCZBSDNCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,15H2,(H,18,19)", "smiles": "Nc1c(cc(cc1)C(=O)c1c(cccc1)C(=O)O)[N+](=O)[O-]"}, {"compound_id": 3214524, "pref_name": "2-NAPHTHALENESULFONIC ACID, 8-AMINO-", "inchikey": "QEZZCWMQXHXAFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3S/c11-10-3-1-2-7-4-5-8(6-9(7)10)15(12,13)14/h1-6H,11H2,(H,12,13,14)", "smiles": "Nc1c2cc(ccc2ccc1)S(=O)(=O)O"}, {"compound_id": 2125823, "pref_name": "APRICITABINE", "inchikey": "RYMCFYKJDVMSIR-RNFRBKRXSA-N", "inchi": "InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m1/s1", "smiles": "Nc1ccn([C@H]2CO[C@@H](CO)S2)c(=O)n1"}, {"compound_id": 3233364, "pref_name": "ETHYL CARTRIZOATE", "inchikey": "BZHSRUIDLJDTTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15I3N2O6/c1-4-25-8(23)5-26-15(24)9-10(16)13(19-6(2)21)12(18)14(11(9)17)20-7(3)22/h4-5H2,1-3H3,(H,19,21)(H,20,22)", "smiles": "CCOC(=O)COC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I"}, {"compound_id": 3224402, "pref_name": "TRIBUTYLALUMINIUM", "inchikey": "SQBBHCOIQXKPHL-UHFFFAOYSA-N", "inchi": "InChI=1/3C4H9.Al/c3*1-3-4-2;/h3*1,3-4H2,2H3;/rC12H27Al/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3", "smiles": "CCCC[Al](CCCC)CCCC"}, {"compound_id": 3204449, "pref_name": "DIETHYL 2-PROPYNYLMALONATE", "inchikey": "FKXOELIKVUIBLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h1,8H,5-7H2,2-3H3", "smiles": "CCOC(=O)C(CC#C)C(=O)OCC"}, {"compound_id": 2321761, "pref_name": "CONTEZOLID", "inchikey": "SULYVXZZUMRQAX-NSHDSACASA-N", "inchi": "InChI=1S/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)/t11-/m0/s1", "smiles": "O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)c(F)c2F)CC1"}, {"compound_id": 3455269, "pref_name": "3-(2-METHOXYBENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "BYACCQPERBTZGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O2/c1-13-10-17(14-7-5-8-16(11-14)20(21,22)23)19(25-24-13)27-12-15-6-3-4-9-18(15)26-2/h3-11H,12H2,1-2H3", "smiles": "COc1ccccc1COc2nnc(C)cc2c3cccc(c3)C(F)(F)F"}, {"compound_id": 3208870, "pref_name": "SALICYLIC ACID HYDRAZIDE", "inchikey": "XSXYESVZDBAKKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c8-9-7(11)5-3-1-2-4-6(5)10/h1-4,10H,8H2,(H,9,11)", "smiles": "NNC(=O)c1c(O)cccc1"}, {"compound_id": 3257979, "pref_name": "4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL OLEATE", "inchikey": "NKQFKJYKCVDLPT-KHPPLWFESA-N", "inchi": "InChI=1/C28H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24/h10-11,19-22H,3-9,12-18H2,1-2H3", "smiles": "O=C1OC=2C=C(OC(=O)CCCCCCCC=CCCCCCCCC)C=CC2C(=C1)C"}, {"compound_id": 3441408, "pref_name": "1-ISOPENTYLOXY-3-PENTOXYBENZENE", "inchikey": "IONJPOJUUGTQLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-4-5-6-11-17-15-8-7-9-16(13-15)18-12-10-14(2)3/h7-9,13-14H,4-6,10-12H2,1-3H3", "smiles": "CCCCCOc1cccc(OCCC(C)C)c1"}, {"compound_id": 3212768, "pref_name": "ESCULETIN DIBENZYLETHER", "inchikey": "GTUPSBQDBMSQTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18O4/c24-23-12-11-19-13-21(25-15-17-7-3-1-4-8-17)22(14-20(19)27-23)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2", "smiles": "O=c1oc2c(cc1)cc(OCc1ccccc1)c(OCc1ccccc1)c2"}, {"compound_id": 3201146, "pref_name": "11BETA,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 17-ACETATE", "inchikey": "HDEDWNHZBWFQCB-JZYPGELDSA-N", "inchi": "InChI=1S/C23H32O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h10,16-18,20,24,27H,4-9,11-12H2,1-3H3/t16-,17-,18+,20+,21-,22+,23-/m0/s1", "smiles": "CC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C(=O)CO"}, {"compound_id": 3427573, "pref_name": "3-(4-((5-(4-CHLOROPHENYL)-1,2,4-OXADIAZOL-3-YL)METHOXY)PHENYL)-2-ISOPROPOXYPROPANOIC ACID ", "inchikey": "GWIUJHBEHNTEIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O5/c1-13(2)28-18(21(25)26)11-14-3-9-17(10-4-14)27-12-19-23-20(29-24-19)15-5-7-16(22)8-6-15/h3-10,13,18H,11-12H2,1-2H3,(H,25,26)", "smiles": "CC(C)OC(Cc1ccc(OCc2noc(n2)c3ccc(Cl)cc3)cc1)C(=O)O"}, {"compound_id": 3198047, "pref_name": "2-[(5-CHLORO-4,8-DIHYDROXY-3-METHYL-1-OXO-3,4-DIHYDROISOCHROMENE-7-CARBONYL)AMINO]-3-PHENYLPROPANOIC ACID", "inchikey": "BCZIFDALJWPHTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClNO7/c1-9-16(23)14-12(21)8-11(17(24)15(14)20(28)29-9)18(25)22-13(19(26)27)7-10-5-3-2-4-6-10/h2-6,8-9,13,16,23-24H,7H2,1H3,(H,22,25)(H,26,27)", "smiles": "CC1C(c2c(cc(c(c2C(=O)O1)O)C(=NC(Cc1ccccc1)C(=O)O)O)Cl)O"}, {"compound_id": 3208903, "pref_name": "5,6-DIHYDRO-4-METHYL-2-(2-METHYLPROPYL)-2H-PYRAN", "inchikey": "DGADRHUEAJVDQN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h7-8,10H,4-6H2,1-3H3", "smiles": "O1CCC(=CC1CC(C)C)C"}, {"compound_id": 3259913, "pref_name": "PYRIDINE, 3,5-DICHLORO-", "inchikey": "WPGHPGAUFIJVJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Cl2N/c6-4-1-5(7)3-8-2-4/h1-3H", "smiles": "Clc1cc(Cl)cnc1"}, {"compound_id": 3428857, "pref_name": "2-(4-((3-(ETHYLTHIO)-5-(METHOXYMETHYL)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "BYTDUTIYAHNDDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O4S/c1-3-30-21-24-23-18(13-29-2)25(21)12-14-8-10-15(11-9-14)22-19(26)16-6-4-5-7-17(16)20(27)28/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,27,28)", "smiles": "CCSc1nnc(COC)n1Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2"}, {"compound_id": 3258878, "pref_name": "[(2S,3S)-3-(2-CHLOROPHENYL)-2-(4-FLUOROPHENYL)OXIRAN-2-YL](1H-1,2,4-TRIAZOL-1-YL)METHYL HYDROGEN SULFATE", "inchikey": "LRHLUQVZYPONJN-QRFGZVGRSA-N", "inchi": "InChI=1S/C17H13ClFN3O5S/c18-14-4-2-1-3-13(14)15-17(26-15,11-5-7-12(19)8-6-11)16(27-28(23,24)25)22-10-20-9-21-22/h1-10,15-16H,(H,23,24,25)/t15-,16?,17-/m0/s1", "smiles": "OS(=O)(=O)OC(N1C=NC=N1)[C@]1(O[C@H]1C1=CC=CC=C1Cl)C1=CC=C(F)C=C1"}, {"compound_id": 3199050, "pref_name": "3-DIETHYLAMINOPHENOL", "inchikey": "WAVOOWVINKGEHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-3-11(4-2)9-6-5-7-10(12)8-9/h5-8,12H,3-4H2,1-2H3", "smiles": "CCN(CC)c1cccc(O)c1"}, {"compound_id": 3234334, "pref_name": "1,2,3,6,7-PENTACHLORODIBENZOFURAN", "inchikey": "NZUPQBVDIWCPBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-5-2-1-4-8-7(18-12(4)10(5)16)3-6(14)9(15)11(8)17/h1-3H", "smiles": "ClC1=CC2=C(C3=C(O2)C(Cl)=C(Cl)C=C3)C(Cl)=C1Cl"}, {"compound_id": 3220919, "pref_name": "2-HEPTYLCYCLOPENTANONE", "inchikey": "PJXHBTZLHITWFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3", "smiles": "CCCCCCCC1CCCC1=O"}, {"compound_id": 3432038, "pref_name": "SID4255563 ", "inchikey": "ALVRSIIVBMUCBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O2S/c1-8-6-11(17-19-8)16-12(18)7-20-13-14-9-4-2-3-5-10(9)15-13/h2-6H,7H2,1H3,(H,14,15)(H,16,17,18)", "smiles": "Cc1onc(NC(=O)CSc2nc3ccccc3[nH]2)c1"}, {"compound_id": 3249748, "pref_name": "4-(2-AMINOETHYL)BENZENESULFONAMIDE", "inchikey": "FXNSVEQMUYPYJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)", "smiles": "NCCc1ccc(cc1)S(N)(=O)=O"}, {"compound_id": 3213205, "pref_name": "DISODIUM 4,4'-{1,3-PHENYLENEBIS[(DIAZENE-2,1-DIYL)(4,6-DIAMINO-3,1-PHENYLENE)DIAZENE-2,1-DIYL]}DI(BENZENE-1-SULFONATE)", "inchikey": "VTEBSADXXKSKOE-UHFFFAOYSA-L", "inchi": "InChI=1S/C30H26N12O6S2/c31-23-13-25(33)29(15-27(23)39-35-17-4-8-21(9-5-17)49(43,44)45)41-37-19-2-1-3-20(12-19)38-42-30-16-28(24(32)14-26(30)34)40-36-18-6-10-22(11-7-18)50(46,47)48/h1-16H,31-34H2,(H,43,44,45)(H,46,47,48)/b39-35+,40-36+,41-37-,42-38+", "smiles": "[Na+].[Na+].Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)[O-])N=Nc1cc(ccc1)N=Nc1c(N)cc(N)c(c1)N=Nc1ccc(cc1)S(=O)(=O)[O-]"}, {"compound_id": 3224373, "pref_name": "(S)-OXYBUTYNIN", "inchikey": "XIQVNETUBQGFHX-JOCHJYFZSA-N", "inchi": "InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m1/s1", "smiles": "CCN(CC)CC#CCOC(=O)[C@@](c1ccccc1)(C1CCCCC1)O"}, {"compound_id": 3430914, "pref_name": "(E)-3-(4''-METHOXY-3''-NITROPHENYL)-1-(3',4',5'-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "QISDFKAAGWGUJL-FNORWQNLSA-N", "inchi": "InChI=1S/C19H19NO7/c1-24-16-8-6-12(9-14(16)20(22)23)5-7-15(21)13-10-17(25-2)19(27-4)18(11-13)26-3/h5-11H,1-4H3/b7-5+", "smiles": "COc1cc(cc(OC)c1OC)C(=O)\\C=C\\c2ccc(OC)c(c2)[N+](=O)[O-]"}, {"compound_id": 3238642, "pref_name": "2,2-DIMETHYL-1,3-BIS(VINYLOXY)PROPANE", "inchikey": "AITKNDQVEUUYHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-5-10-7-9(3,4)8-11-6-2/h5-6H,1-2,7-8H2,3-4H3", "smiles": "CC(C)(COC=C)COC=C"}, {"compound_id": 3192959, "pref_name": "PHENYL 2,4,6-TRI-O-BENZYL-3-O-PROP-2-EN-1-YL-1-THIO-ALPHA-L-ALLOPYRANOSIDE", "inchikey": "OZARVANREPUDBF-XYPUQJIVSA-N", "inchi": "InChI=1S/C36H38O5S/c1-2-23-38-34-33(39-25-29-17-9-4-10-18-29)32(27-37-24-28-15-7-3-8-16-28)41-36(42-31-21-13-6-14-22-31)35(34)40-26-30-19-11-5-12-20-30/h2-22,32-36H,1,23-27H2/t32-,33-,34-,35-,36-/m0/s1", "smiles": "C=CCO[C@H]1[C@@H](OCC2=CC=CC=C2)[C@H](COCC2=CC=CC=C2)O[C@@H](SC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1"}, {"compound_id": 3243753, "pref_name": "ACETAMIDE, N-BUTYL-", "inchikey": "GYLDXXLJMRTVSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)", "smiles": "CCCCNC(=O)C"}, {"compound_id": 3458413, "pref_name": "5-((3,4-DIBENZYL-5-HYDROXY-2-OXO-6-PHENETHYLTETRAHYDROPYRIMIDIN-1(2H)-YL)METHYL)-2-FLUOROBENZONITRILE", "inchikey": "MWIIDEOQBAQTQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H32FN3O2/c35-30-18-16-28(20-29(30)22-36)24-37-31(19-17-25-10-4-1-5-11-25)33(39)32(21-26-12-6-2-7-13-26)38(34(37)40)23-27-14-8-3-9-15-27/h1-16,18,20,31-33,39H,17,19,21,23-24H2", "smiles": "OC1C(CCc2ccccc2)N(Cc3ccc(F)c(c3)C#N)C(=O)N(Cc4ccccc4)C1Cc5ccccc5"}, {"compound_id": 3261320, "pref_name": "5B-ANDROSTERONE", "inchikey": "QGXBDMJGAMFCBF-BNSUEQOYSA-N", "inchi": "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O"}, {"compound_id": 3258396, "pref_name": "3-HYDROXY-4-BUTYROPHENETIDIDE", "inchikey": "LIAWQASKBFCRNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)", "smiles": "CCOc1ccc(NC(=O)CC(C)O)cc1"}, {"compound_id": 3214694, "pref_name": "(4-BUTOXYPHENOXY)ACETYL CHLORIDE", "inchikey": "VUHUVRUYCQVHDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO3/c1-2-3-8-15-10-4-6-11(7-5-10)16-9-12(13)14/h4-7H,2-3,8-9H2,1H3", "smiles": "CCCCOc1ccc(OCC(=O)Cl)cc1"}, {"compound_id": 3428136, "pref_name": "1'-ACETOXYCHAVICOL ACETATE", "inchikey": "JAMQIUWGGBSIKZ-ZDUSSCGKSA-N", "inchi": "InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1", "smiles": "CC(=O)O[C@@H](C=C)c1ccc(OC(=O)C)cc1"}, {"compound_id": 3451907, "pref_name": "5,6-DICHLORO-N-(3-(4-NITROPHENYL)-5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZO[D]THIAZOL-2-AMINE", "inchikey": "ZMFYJRAQJCXXLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11Cl2N7O2S/c21-14-8-16-17(9-15(14)22)32-20(24-16)27-28-18(11-3-5-13(6-4-11)29(30)31)25-26-19(28)12-2-1-7-23-10-12/h1-10H,(H,24,27)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nnc(c3cccnc3)n2Nc4nc5cc(Cl)c(Cl)cc5s4"}, {"compound_id": 3250499, "pref_name": "BENZYL (S)-2-[[(2,5-DIOXO-1-PYRROLIDINYL)OXY]CARBONYL]PYRROLIDINE-1-CARBOXYLATE", "inchikey": "BDNYCEKWUBRCBJ-ZDUSSCGKSA-N", "inchi": "InChI=1/C17H18N2O6/c20-14-8-9-15(21)19(14)25-16(22)13-7-4-10-18(13)17(23)24-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2", "smiles": "O=C(OCC=1C=CC=CC1)N2CCCC2C(=O)ON3C(=O)CCC3=O"}, {"compound_id": 3226062, "pref_name": "1,2-DIPHENYL-1,2-DI(O-TOLYL)ETHANE-1,2-DIOL", "inchikey": "KAURRWFQPSCBHO-UHFFFAOYSA-N", "inchi": "InChI=1/C28H26O2/c1-21-13-9-11-19-25(21)27(29,23-15-5-3-6-16-23)28(30,24-17-7-4-8-18-24)26-20-12-10-14-22(26)2/h3-20,29-30H,1-2H3", "smiles": "OC(C=1C=CC=CC1)(C=2C=CC=CC2C)C(O)(C=3C=CC=CC3)C=4C=CC=CC4C"}, {"compound_id": 3431445, "pref_name": "ETHYL 2-(6-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-7-FLUORO-2-METHYL-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)-2-PHENYLACETATE", "inchikey": "DUXLSADCCOAKMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25FN2O6/c1-3-35-27(34)23(16-9-5-4-6-10-16)29-21-14-20(19(28)13-22(21)36-15(2)24(29)31)30-25(32)17-11-7-8-12-18(17)26(30)33/h4-6,9-10,13-15,23H,3,7-8,11-12H2,1-2H3", "smiles": "CCOC(=O)C(N1C(=O)C(C)Oc2cc(F)c(cc12)N3C(=O)C4=C(CCCC4)C3=O)c5ccccc5"}, {"compound_id": 3427244, "pref_name": "6-BROMOFLAVONE", "inchikey": "LPOZDKMXSPAATL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H", "smiles": "Brc1ccc2OC(=CC(=O)c2c1)c3ccccc3"}, {"compound_id": 3233371, "pref_name": "PENCYCURON", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)", "smiles": "Clc1ccc(CN(C2CCCC2)C(=O)Nc2ccccc2)cc1"}, {"compound_id": 3261853, "pref_name": "DISODIUM 5-[[4-[[[[4-[(3-CARBOXYLATO-4-HYDROXYPHENYL)AZO]PHENYL]AMINO]CARBONYL]AMINO]PHENYL]AZO]-3-METHYLSALICYLATE", "inchikey": "AUMQNJSSSLVXEE-UHFFFAOYSA-L", "inchi": "InChI=1/C28H22N6O7.2Na/c1-15-12-21(14-23(25(15)36)27(39)40)34-32-19-8-4-17(5-9-19)30-28(41)29-16-2-6-18(7-3-16)31-33-20-10-11-24(35)22(13-20)26(37)38;;/h2-14,35-36H,1H3,(H,37,38)(H,39,40)(H2,29,30,41);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC(=O)NC3=CC=C(N=NC=4C=C(C(=O)[O-])C(O)=C(C4)C)C=C3)=CC=C1O"}, {"compound_id": 3195561, "pref_name": "IODO(IODOMETHYL)MERCURY", "inchikey": "GMEOKFPXHQBBPF-UHFFFAOYSA-M", "inchi": "InChI=1/CH2I.Hg.HI/c1-2;;/h1H2;;1H/q;+1;/p-1/rCH2HgI2/c3-1-2-4/h1H2", "smiles": "I[Hg]CI"}, {"compound_id": 3455729, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-3-METHYLPHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "IYSBOFYLRWTDDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25Cl2IN2O5S/c1-14-12-15(8-9-18(14)33-11-10-19(24)25)27-21(29)16-6-5-7-17(26)20(16)22(30)28-23(2,3)13-34(4,31)32/h5-10,12H,11,13H2,1-4H3,(H,27,29)(H,28,30)", "smiles": "Cc1cc(NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CS(=O)(=O)C)ccc1OCC=C(Cl)Cl"}, {"compound_id": 3196934, "pref_name": "2,6-DIDEOXY-D-ALTROSE", "inchikey": "JWFRNGYBHLBCMB-HSUXUTPPSA-N", "inchi": "InChI=1/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3", "smiles": "O=CCC(O)C(O)C(O)C"}, {"compound_id": 3451375, "pref_name": "4-O-(3,4,5-TRIMETHOXYBENZOYL)-ALPHA-TETRALONE", "inchikey": "RVEAWFXRTOYLOK-INIZCTEOSA-N", "inchi": "InChI=1S/C20H20O6/c1-23-17-10-12(11-18(24-2)19(17)25-3)20(22)26-16-9-8-15(21)13-6-4-5-7-14(13)16/h4-7,10-11,16H,8-9H2,1-3H3/t16-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)C(=O)O[C@H]2CCC(=O)c3ccccc23"}, {"compound_id": 3442065, "pref_name": "1-CYCLOPROPYL-3-(HYDROXY(3-PHENOXYPHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "UJHRRYBDHLEMME-HNENSFHCSA-N", "inchi": "InChI=1S/C20H17NO4/c22-17-12-21(14-9-10-14)20(24)18(17)19(23)13-5-4-8-16(11-13)25-15-6-2-1-3-7-15/h1-8,11,14,23H,9-10,12H2/b19-18-", "smiles": "O\\C(=C/1\\C(=O)CN(C2CC2)C1=O)\\c3cccc(Oc4ccccc4)c3"}, {"compound_id": 3428173, "pref_name": "BETA-NAPHTOIC ACID", "inchikey": "UOBYKYZJUGYBDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)", "smiles": "OC(=O)c1ccc2ccccc2c1"}, {"compound_id": 3249166, "pref_name": "PCPR", "inchikey": "KHXNTQRMMGXPQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N/c1-2-13-16-15(11-7-4-8-12-15)14-9-5-3-6-10-14/h3,5-6,9-10,16H,2,4,7-8,11-13H2,1H3", "smiles": "CCCNC1(CCCCC1)C2=CC=CC=C2"}, {"compound_id": 3246531, "pref_name": "N,N'-BIS(1,4-DIMETHYLPENTYL)-4-PHENYLENEDIAMINE", "inchikey": "ZJNLYGOUHDJHMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H36N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4/h11-18,21-22H,7-10H2,1-6H3", "smiles": "CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1"}, {"compound_id": 3244138, "pref_name": "1-METHYLHEXYL OCTANOATE", "inchikey": "UKPOONOGHLYURR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O2/c1-4-6-8-9-11-13-15(16)17-14(3)12-10-7-5-2/h14H,4-13H2,1-3H3", "smiles": "O=C(OC(C)CCCCC)CCCCCCC"}, {"compound_id": 3217646, "pref_name": "STANNANE, [1,2-PHENYLENEBIS(CARBONYLOXY)", "inchikey": "MCUIEDCAVHLHPG-UHFFFAOYSA-L", "inchi": "InChI=1S/C8H6O4.6C4H9.2Sn/c9-7(10)5-3-1-2-4-6(5)8(11)12;6*1-3-4-2;;/h1-4H,(H,9,10)(H,11,12);6*1,3-4H2,2H3;;/q;;;;;;;2*+1/p-2", "smiles": "CCCC[Sn](|[O]C(=O)c1ccccc1C([O]|[Sn](CCCC)(CCCC)CCCC)=O)(CCCC)CCCC"}, {"compound_id": 3258533, "pref_name": "9-DODECENOIC ACID, METHYL ESTER", "inchikey": "DUWQEMMRMJGHSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5H,3,6-12H2,1-2H3", "smiles": "CCC=CCCCCCCCC(=O)OC"}, {"compound_id": 3224357, "pref_name": "1-(4-PYRIDYL)PYRIDINIUM CHLORIDE", "inchikey": "GEIZYPUHEGXPEQ-UHFFFAOYSA-M", "inchi": "InChI=1/C10H9N2.ClH/c1-2-8-12(9-3-1)10-4-6-11-7-5-10;/h1-9H;1H/q+1;/p-1", "smiles": "[Cl-].c1cc[n+](cc1)c2ccncc2"}, {"compound_id": 3220517, "pref_name": "DINAPHTHO[1',2',3':3,4", "inchikey": "MJDYGVAGHGNGJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H17NO/c1-3-7-22-18(5-1)13-20-9-11-24-25-12-10-21-14-19-6-2-4-8-23(19)27-16-29-35(33(25)31(21)27)34-28(36-17-37-29)15-26(22)30(20)32(24)34/h1-17H", "smiles": "o1cnc2cc3c4c(ccc5c6ccc7cc8ccccc8c8c7c6c(c1c8)c2c45)cc1c3cccc1"}, {"compound_id": 3208488, "pref_name": "IMIDOCARB", "inchikey": "SCEVFJUWLLRELN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)", "smiles": "c1cc(cc(c1)NC(=O)Nc2cccc(c2)C3=NCCN3)C4=NCCN4"}, {"compound_id": 3441205, "pref_name": "N-TERT-BUTYL-N'-(2-ETHOXYETHOXYSULFANYL)-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYL-BENZOHYDRAZIDE", "inchikey": "LEKWUGPMXQBUCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O4S/c1-8-21-10-12-22(13-11-21)25(30)28(33-32-15-14-31-9-2)27(26(5,6)7)24(29)23-17-19(3)16-20(4)18-23/h10-13,16-18H,8-9,14-15H2,1-7H3", "smiles": "CCOCCOSN(N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)c2ccc(CC)cc2"}, {"compound_id": 3457553, "pref_name": "N1,N4-BIS(4-METHYLBENZYL)-N1,N4-BIS(4-METHYLPHENYL)FUMARAMIDE", "inchikey": "XZJXJPNXBUNVQR-QURGRASLSA-N", "inchi": "InChI=1S/C34H34N2O2/c1-25-5-13-29(14-6-25)23-35(31-17-9-27(3)10-18-31)33(37)21-22-34(38)36(32-19-11-28(4)12-20-32)24-30-15-7-26(2)8-16-30/h5-22H,23-24H2,1-4H3/b22-21+", "smiles": "Cc1ccc(CN(C(=O)\\C=C\\C(=O)N(Cc2ccc(C)cc2)c3ccc(C)cc3)c4ccc(C)cc4)cc1"}, {"compound_id": 3233771, "pref_name": "C16-LAS M=10, N=4", "inchikey": "BKNQVCOOBIWOQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O3S/c1-3-5-7-8-9-10-11-12-13-15-20(14-6-4-2)21-16-18-22(19-17-21)26(23,24)25/h16-20H,3-15H2,1-2H3,(H,23,24,25)", "smiles": "OS(=O)(C1=CC=C(C=C1)C(CCCC)CCCCCCCCCCC)=O"}, {"compound_id": 3246150, "pref_name": "ETHYL (2-((2-BROMOETHYL)AMINOCARBONYL)PHENYL)CARBAMATE", "inchikey": "XDURMDIAKBDTQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15BrN2O3/c1-2-18-12(17)15-10-6-4-3-5-9(10)11(16)14-8-7-13/h3-6H,2,7-8H2,1H3,(H,14,16)(H,15,17)", "smiles": "CCOC(=O)Nc1c(cccc1)C(=O)NCCBr"}, {"compound_id": 3429826, "pref_name": "8-CHLORO-5-METHOXY-7-METHYL-1,4-NAPHTHOQUINONE ", "inchikey": "YUMKCSJLVTWKLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO3/c1-6-5-9(16-2)10-7(14)3-4-8(15)11(10)12(6)13/h3-5H,1-2H3", "smiles": "COc1cc(C)c(Cl)c2C(=O)C=CC(=O)c12"}, {"compound_id": 3253571, "pref_name": "BIS(3-ETHYLHEPTYL) PHTHALATE", "inchikey": "XSPGRWHRTBCXRG-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-5-9-13-21(7-3)17-19-29-25(27)23-15-11-12-16-24(23)26(28)30-20-18-22(8-4)14-10-6-2/h11-12,15-16,21-22H,5-10,13-14,17-20H2,1-4H3", "smiles": "O=C(OCCC(CC)CCCC)C=1C=CC=CC1C(=O)OCCC(CC)CCCC"}, {"compound_id": 3436873, "pref_name": "4-METHYL-2',4',6'-TRIHYDROXYCHALCONE", "inchikey": "ZOKAXLBMHFXURB-VOTSOKGWSA-N", "inchi": "InChI=1S/C16H14O4/c1-10-2-4-11(5-3-10)6-7-13(18)16-14(19)8-12(17)9-15(16)20/h2-9,17,19-20H,1H3/b7-6+", "smiles": "Cc1ccc(\\C=C\\C(=O)c2c(O)cc(O)cc2O)cc1"}, {"compound_id": 3431758, "pref_name": "1-ACETYL-3-(4-BROMOPHENYL)-5-(4-METHOXYPHENYL)-4,5-DIHYDRO-(1H)-PYRAZOLE ", "inchikey": "NBLGDQOVNUSYKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17BrN2O2/c1-12(22)21-18(14-5-9-16(23-2)10-6-14)11-17(20-21)13-3-7-15(19)8-4-13/h3-10,18H,11H2,1-2H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)C)c3ccc(Br)cc3"}, {"compound_id": 3230486, "pref_name": "2'-NITROBENZANILIDE", "inchikey": "ARMSTQBMUHJXHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O3/c16-13(10-6-2-1-3-7-10)14-11-8-4-5-9-12(11)15(17)18/h1-9H,(H,14,16)", "smiles": "[O-][N+](=O)c1c(NC(=O)c2ccccc2)cccc1"}, {"compound_id": 3232934, "pref_name": "2,5-DICHLORO-4-NITROPHENOL", "inchikey": "BWQWBOCFVUBGEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO3/c7-3-2-6(10)4(8)1-5(3)9(11)12/h1-2,10H", "smiles": "Oc1c(Cl)cc(c(Cl)c1)[N+](=O)[O-]"}, {"compound_id": 3225969, "pref_name": "5-HYDROXY-6,7:22,26-DIEPOXYERGOSTA-2,24-DIENE-1,12,26-TRIONE (WITHANICANDRIN)", "inchikey": "UEXBVTCXVKSQTD-FASANRHASA-N", "inchi": "InChI=1S/C28H36O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,22-24,32H,8-12H2,1-5H3/t15-,16+,17?,18?,19?,22?,23-,24-,26+,27-,28-/m0/s1", "smiles": "CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)C"}, {"compound_id": 3432823, "pref_name": "SID524675 ", "inchikey": "QSCCDAGMEXKGHL-DHZHZOJOSA-N", "inchi": "InChI=1S/C17H14N2O2/c1-21-13-9-6-12(7-10-13)8-11-16(20)17-18-14-4-2-3-5-15(14)19-17/h2-11H,1H3,(H,18,19)/b11-8+", "smiles": "COc1ccc(\\C=C\\C(=O)c2nc3ccccc3[nH]2)cc1"}, {"compound_id": 3218002, "pref_name": "1,2-DICHLOROETHYLENE", "inchikey": "KFUSEUYYWQURPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+", "smiles": "ClC=CCl"}, {"compound_id": 2322318, "pref_name": "PIPEMIDIC ACID", "inchikey": "JOHZPMXAZQZXHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)", "smiles": "CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21"}, {"compound_id": 3248122, "pref_name": "UNDEC-8-ENAL", "inchikey": "DWQXOILNGUCNSH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h3-4,11H,2,5-10H2,1H3", "smiles": "CCC=CCCCCCCC=O"}, {"compound_id": 3202189, "pref_name": "S-BUTYL 3-METHYLBUTANETHIOATE", "inchikey": "UZTADZXAJHLXKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18OS/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3", "smiles": "CCCCSC(=O)CC(C)C"}, {"compound_id": 3217826, "pref_name": "1,1,1,3-TETRACHLOROPROPANE", "inchikey": "UTACNSITJSJFHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Cl4/c4-2-1-3(5,6)7/h1-2H2", "smiles": "ClCCC(Cl)(Cl)Cl"}, {"compound_id": 3224205, "pref_name": "2,3-NAPHTHALENEDICARBOXYLIC ACID", "inchikey": "KHARCSTZAGNHOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H,(H,13,14)(H,15,16)", "smiles": "OC(=O)c1c(cc2ccccc2c1)C(=O)O"}, {"compound_id": 3250301, "pref_name": "TRIMETHYLSILYL ISOTHIOCYANATE", "inchikey": "XLTUPERVRFLGLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NSSi/c1-7(2,3)5-4-6/h1-3H3", "smiles": "S=C=N[Si](C)(C)C"}, {"compound_id": 3230284, "pref_name": "TERT-BUTYL {(2S,3R)-3-HYDROXY-4-[(2-METHYLPROPYL)AMINO]-1-PHENYLBUTAN-2-YL}CARBAMATE", "inchikey": "NVEPLQDORJSXRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32N2O3/c1-14(2)12-20-13-17(22)16(11-15-9-7-6-8-10-15)21-18(23)24-19(3,4)5/h6-10,14,16-17,20,22H,11-13H2,1-5H3,(H,21,23)", "smiles": "CC(C)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C"}, {"compound_id": 3437451, "pref_name": "3-NAPHTHALEN-1-YL-5-(4-NITRO-PHENYL)-4,5-DIHYDROPYRAZOLE-1-CARBOTHIOIC ACID AMIDE", "inchikey": "CWEFFQHQIXTROA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O2S/c21-20(27)23-19(14-8-10-15(11-9-14)24(25)26)12-18(22-23)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,19H,12H2,(H2,21,27)", "smiles": "NC(=S)N1N=C(CC1c2ccc(cc2)[N+](=O)[O-])c3cccc4ccccc34"}, {"compound_id": 3256853, "pref_name": "2-METHOXY-4-METHYLQUINOLINE", "inchikey": "QILUVAHCFWCERZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO/c1-8-7-11(13-2)12-10-6-4-3-5-9(8)10/h3-7H,1-2H3", "smiles": "COc1cc(C)c2ccccc2n1"}, {"compound_id": 3444086, "pref_name": "(+)-5-N-HEPTYL 3-METHYL 2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "OISLHKIRQBAUBM-NRFANRHFSA-N", "inchi": "InChI=1S/C23H30N2O6/c1-5-6-7-8-9-13-31-23(27)20-16(3)24-15(2)19(22(26)30-4)21(20)17-11-10-12-18(14-17)25(28)29/h10-12,14,21,24H,5-9,13H2,1-4H3/t21-/m0/s1", "smiles": "CCCCCCCOC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C"}, {"compound_id": 3456462, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-METHYL-7-NITRO-5,6-DIPROPOXY-2,3,5,6-TETRAHYDRO-1H-PYRROLO[1,2-A]IMIDAZOLE", "inchikey": "PZRJOGGFDLKUNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27ClN4O4/c1-4-10-27-17-16(24(25)26)18-22(13-14-6-7-15(20)21-12-14)8-9-23(18)19(17,3)28-11-5-2/h6-7,12,17H,4-5,8-11,13H2,1-3H3", "smiles": "CCCOC1C(=C2N(Cc3ccc(Cl)nc3)CCN2C1(C)OCCC)[N+](=O)[O-]"}, {"compound_id": 3209200, "pref_name": "BENZENE, 2-IODO-1,4-DIMETHYL-", "inchikey": "WYZVNUSNUCABRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9I/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3", "smiles": "Cc1ccc(C)c(I)c1"}, {"compound_id": 2124241, "pref_name": "IBUPROFEN SODIUM", "inchikey": "VTGPMVCGAVZLQI-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H18O2.Na.2H2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);;2*1H2/q;+1;;/p-1", "smiles": "CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+]"}, {"compound_id": 3440589, "pref_name": "(S)-1-(3-CHLOROPHENYL)PROPAN-1-OL", "inchikey": "APYGJPRINQKIQF-VIFPVBQESA-N", "inchi": "InChI=1S/C9H11ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9,11H,2H2,1H3/t9-/m0/s1", "smiles": "CC[C@H](O)c1cccc(Cl)c1"}, {"compound_id": 3250535, "pref_name": "(2-CARBOXYLATOETHYL)-3-((PERFLUORODECYL)-2-HYDROXYPROPYL)AMINOPROPYLDIMETHYLAMMONIUM", "inchikey": "RONIKGBQXOKGOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23F21N2O3/c1-44(2,7-4-11(46)47)6-3-5-43-9-10(45)8-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h10,43,45H,3-9H2,1-2H3", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)CNCCC[N+](CCC([O-])=O)(C)C"}, {"compound_id": 3446296, "pref_name": "(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-4-METHYL-2-(1-PHENETHYL-3-O-TOLYLUREIDO)PENTANAMIDE", "inchikey": "YLYANKNYNZSEBN-GVMHXILBSA-N", "inchi": "InChI=1S/C39H50N4O7/c1-25(2)22-31(43(21-20-27-15-8-6-9-16-27)38(46)42-29-19-13-12-14-26(29)3)36(45)41-30(23-32(40)44)33-34(47-24-28-17-10-7-11-18-28)35-37(48-33)50-39(4,5)49-35/h6-19,25,30-31,33-35,37H,20-24H2,1-5H3,(H2,40,44)(H,41,45)(H,42,46)/t30-,31-,33-,34+,35-,37-/m0/s1", "smiles": "CC(C)C[C@H](N(CCc1ccccc1)C(=O)Nc2ccccc2C)C(=O)N[C@@H](CC(=O)N)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5"}, {"compound_id": 3239637, "pref_name": "2-METHOXYPHENYL THIENYL KETONE", "inchikey": "HBTWCIUCSZGWDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2S/c1-14-10-6-3-2-5-9(10)12(13)11-7-4-8-15-11/h2-8H,1H3", "smiles": "COc1c(cccc1)C(=O)c1cccs1"}, {"compound_id": 3237365, "pref_name": "1-(3-METHYLBUTYL)PYRROLIDINE", "inchikey": "RAPTZNFAMIHBTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO/c1-8(2)7-9(11)10-5-3-4-6-10/h8H,3-7H2,1-2H3", "smiles": "CC(C)CC(=O)N1CCCC1"}, {"compound_id": 3232693, "pref_name": "BUTYL-P-CRESOL", "inchikey": "FEXBEKLLSUWSIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-3-4-5-10-8-9(2)6-7-11(10)12/h6-8,12H,3-5H2,1-2H3", "smiles": "CCCCc1cc(C)ccc1O"}, {"compound_id": 3216555, "pref_name": "ETHYL 1-ETHYL-1,4-DIHYDRO-7-METHYL-4-OXO-1,8-NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "WZPCSVBNEQYORT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O3/c1-4-16-8-11(14(18)19-5-2)12(17)10-7-6-9(3)15-13(10)16/h6-8H,4-5H2,1-3H3", "smiles": "CCOC(=O)c1cn(CC)c2c(ccc(C)n2)c1=O"}, {"compound_id": 3459528, "pref_name": "3-(5-CHLORO-1H-INDOL-3-YL)-N-(3-(5-CHLORO-1H-INDOL-3-YL)PROPYL)PROPANAMIDE", "inchikey": "WGRAJIMLOPCHNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21Cl2N3O/c23-16-4-6-20-18(10-16)14(12-26-20)2-1-9-25-22(28)8-3-15-13-27-21-7-5-17(24)11-19(15)21/h4-7,10-13,26-27H,1-3,8-9H2,(H,25,28)", "smiles": "Clc1ccc2[nH]cc(CCCNC(=O)CCc3c[nH]c4ccc(Cl)cc34)c2c1"}, {"compound_id": 3455387, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)IMIDAZO[1,5-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "VLLOASPRLHKVKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N6O5S/c1-24-10-7-11(25-2)17-12(16-10)18-13(21)19-26(22,23)14-15-8-9-5-3-4-6-20(9)14/h3-8H,1-2H3,(H2,16,17,18,19,21)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncc3ccccn23)n1"}, {"compound_id": 3430402, "pref_name": "TRIFORINE", "inchikey": "RROQIUMZODEXOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)", "smiles": "ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl"}, {"compound_id": 2319378, "pref_name": "BREPOCITINIB", "inchikey": "BUWBRTXGQRBBHG-MJBXVCDLSA-N", "inchi": "InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1", "smiles": "Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1"}, {"compound_id": 3255224, "pref_name": "SONGORINE", "inchikey": "CBOSLVQFGANWTL-OFDXIEKGSA-N", "inchi": "InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15-,16-,17+,18-,19-,20+,21+,22-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6O)O)C"}, {"compound_id": 3243125, "pref_name": "2-OCTANOL", "inchikey": "SJWFXCIHNDVPSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3", "smiles": "CCCCCCC(C)O"}, {"compound_id": 3240787, "pref_name": "PERUVOSID", "inchikey": "JNTNUSUPTSNMNJ-NNNAONFXSA-N", "inchi": "InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1", "smiles": "O=C/1OCC(=C1)[C@@H]2[C@@]4([C@](O)(CC2)[C@@H]5CC[C@@H]3C[C@@H](O)CC[C@]3(C=O)[C@H]5CC4)C"}, {"compound_id": 3460632, "pref_name": "2-(5-BROMO-2,3-DIOXOINDOLIN-1-YL)PROPYL 4-(3,4-DICHLOROPHENYL)PIPERAZINE-1-CARBODITHIOATE", "inchikey": "LKXNJOKZQXNTTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20BrCl2N3O2S2/c23-14-2-5-19-16(12-14)20(29)21(30)28(19)6-1-11-32-22(31)27-9-7-26(8-10-27)15-3-4-17(24)18(25)13-15/h2-5,12-13H,1,6-11H2", "smiles": "Clc1ccc(cc1Cl)N2CCN(CC2)C(=S)SCCCN3C(=O)C(=O)c4cc(Br)ccc34"}, {"compound_id": 3203663, "pref_name": "PYRIDINE-2-CARBALDEHYDE (2-PYRIDYLMETHYLENE)HYDRAZONE", "inchikey": "DMQJTSJKMFPBMN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10N4/c1-3-7-13-11(5-1)9-15-16-10-12-6-2-4-8-14-12/h1-10H", "smiles": "N(N=CC1=NC=CC=C1)=CC2=NC=CC=C2"}, {"compound_id": 3212417, "pref_name": "9\u00df,11\u00df-EPOXY-6\u00df-FLUORO-17,21-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "LNYMKQGFLVFMOI-VTBJRQEASA-N", "inchi": "InChI=1/C25H29FO7/c1-13(27)31-12-20(30)24(32-14(2)28)8-6-16-17-10-19(26)18-9-15(29)5-7-22(18,3)25(17)21(33-25)11-23(16,24)4/h5,7,9,16-17,19,21H,6,8,10-12H2,1-4H3", "smiles": "CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]35O[C@H]5C[C@]12C)OC(=O)C"}, {"compound_id": 3434781, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL 4-NITROBENZOATE", "inchikey": "PTCMMSMLIXVMII-GHTZIAJQSA-N", "inchi": "InChI=1S/C21H19NO7/c1-21-9-2-3-14(17(21)20(24)29-18(21)15-8-10-27-11-15)12-28-19(23)13-4-6-16(7-5-13)22(25)26/h4-8,10-11,18H,2-3,9,12H2,1H3/t18-,21+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)COC(=O)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3201750, "pref_name": "2-BROMO-1,4-DIFLUOROBENZENE", "inchikey": "XCRCSPKQEDMVBO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3BrF2/c7-5-3-4(8)1-2-6(5)9/h1-3H", "smiles": "FC1=CC=C(F)C(Br)=C1"}, {"compound_id": 3257536, "pref_name": "4,5-EPOXY-1,1,2,3,3,4,5,5-OCTAFLUOROPENT-1-ENE", "inchikey": "ZHOFEJCLMUIOIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F8O/c6-1(2(7)8)3(9,10)4(11)5(12,13)14-4", "smiles": "FC(F)=C(F)C(F)(F)C1(F)OC1(F)F"}, {"compound_id": 3205516, "pref_name": "RESMETHRIN", "inchikey": "VEMKTZHHVJILDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3", "smiles": "CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C"}, {"compound_id": 3225827, "pref_name": "2,3-BIS(SULPHOOXY)PROPYL OLEATE", "inchikey": "NPRMOGCTZRQUFS-KTKRTIGZSA-N", "inchi": "InChI=1/C21H40O10S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)29-18-20(31-33(26,27)28)19-30-32(23,24)25/h9-10,20H,2-8,11-19H2,1H3,(H,23,24,25)(H,26,27,28)", "smiles": "O=C(OCC(OS(=O)(=O)O)COS(=O)(=O)O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3210210, "pref_name": "BUTANEDIOIC ACID, DI-2-PROPENYL ESTER", "inchikey": "HABAXTXIECRCKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-4H,1-2,5-8H2", "smiles": "C=CCOC(=O)CCC(=O)OCC=C"}, {"compound_id": 3253419, "pref_name": "2-[3-(3-ETHYL-6-METHOXY-5-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)-2-(2-THIENYL)-1-PROPENYL]-1-METHYLNAPHTHO[1,2-D]THIAZOLIUM IODIDE", "inchikey": "DBRUMENGKOETDA-UHFFFAOYSA-M", "inchi": "InChI=1/C30H27N2OS3.HI/c1-5-32-23-15-19(2)24(33-4)18-27(23)36-29(32)17-21(25-11-8-14-34-25)16-28-31(3)30-22-10-7-6-9-20(22)12-13-26(30)35-28;/h6-18H,5H2,1-4H3;1H/q+1;/p-1", "smiles": "[I-].O(C=1C=C2SC(=CC(=CC=3SC4=CC=C5C=CC=CC5=C4[N+]3C)C=6SC=CC6)N(C2=CC1C)CC)C"}, {"compound_id": 3204463, "pref_name": "3-NITRO-A,A,A,4-TETRAFLUOROTOLUENE", "inchikey": "HLDFCCHSOZWKAA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3F4NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H", "smiles": "O=[N+]([O-])C1=CC(=CC=C1F)C(F)(F)F"}, {"compound_id": 2319811, "pref_name": "GSK189254", "inchikey": "WROHEWWOCPRMIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25)", "smiles": "CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1"}, {"compound_id": 2126100, "pref_name": "BUTORPHANOL", "inchikey": "IFKLAQQSCNILHL-QHAWAJNXSA-N", "inchi": "InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1", "smiles": "Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3"}, {"compound_id": 3431506, "pref_name": "(E)-2,3',4,4'-TETRAMETHOXYCHALCONE ", "inchikey": "NCQCJVGPIRLGGF-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H20O5/c1-21-15-8-5-13(18(12-15)23-3)6-9-16(20)14-7-10-17(22-2)19(11-14)24-4/h5-12H,1-4H3/b9-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(OC)c(OC)c2)c(OC)c1"}, {"compound_id": 3245635, "pref_name": "CYTIDYLYL(5'<U+2192>2')ADENOSINE", "inchikey": "CGVNMMGNWINOGL-UHFFFAOYSA-N", "inchi": "InChI=1/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-28)36-18(14)27-6-24-16-10(27)15(21)22-5-23-16/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)", "smiles": "O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OC3C(O)C(OC3N4C=NC=5N=CN=C(N)C54)CO)C(O)C2O"}, {"compound_id": 3429758, "pref_name": "1-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)-N-ETHYLPIPERIDIN-4-AMINE ", "inchikey": "YLJRIZHVEIYVDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26BrClN2O/c1-2-24-20-9-11-25(12-10-20)14-17-13-18(22)5-8-21(17)26-15-16-3-6-19(23)7-4-16/h3-8,13,20,24H,2,9-12,14-15H2,1H3", "smiles": "CCNC1CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1"}, {"compound_id": 3231298, "pref_name": "BENZOSELENAZOLE, 5-METHOXY-2-METHYL-", "inchikey": "LVIYTMFDCXRSDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NOSe/c1-6-10-8-5-7(11-2)3-4-9(8)12-6/h3-5H,1-2H3", "smiles": "COc1ccc2[se]c(C)nc2c1"}, {"compound_id": 3216780, "pref_name": "DEXINDOPROFEN", "inchikey": "RJMIEHBSYVWVIN-NSHDSACASA-N", "inchi": "InChI=1/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)", "smiles": "C[C@H](C(=O)O)c1ccc(cc1)N2Cc3ccccc3C2=O"}, {"compound_id": 3231848, "pref_name": "ONO 41483", "inchikey": "DKLGLHQHLFISGJ-YLBFUXKPSA-N", "inchi": "InChI=1S/C21H32O4/c22-19(15-6-2-3-7-15)10-9-17-18-12-14(5-1-4-8-21(24)25)11-16(18)13-20(17)23/h5,9-10,15-20,22-23H,1-4,6-8,11-13H2,(H,24,25)/b10-9+,14-5+/t16-,17+,18-,19+,20+/m0/s1", "smiles": "O[C@@H]1C[C@@H]2CC(/C[C@@H]2[C@H]1C=C[C@@H](O)C3CCCC3)=CCCCC(O)=O"}, {"compound_id": 3231821, "pref_name": "BENDERIZINE", "inchikey": "HBIDWFPFQACMBQ-MUUNZHRXSA-N", "inchi": "InChI=1S/C28H34N2O2/c1-28(20-22-15-16-25(31-3)26(19-22)32-4)21-30(18-17-29(28)2)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,27H,17-18,20-21H2,1-4H3/t28-/m1/s1", "smiles": "COc1ccc(C[C@]2(C)CN(CCN2C)C(c3ccccc3)c4ccccc4)cc1OC"}, {"compound_id": 3195958, "pref_name": "2-AMINOETHYLDIETHYLAMINE", "inchikey": "UDGSVBYJWHOHNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3", "smiles": "CCN(CC)CCN"}, {"compound_id": 2127865, "pref_name": "PLECONARIL", "inchikey": "KQOXLKOJHVFTRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3", "smiles": "Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1"}, {"compound_id": 3429223, "pref_name": "2,3-DIMETHOXY-12-(2-PYRROLIDIN-1-YL-ETHYL)-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE", "inchikey": "RWSTWBVRUZUAHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N3O5/c1-30-20-9-15-16(10-21(20)31-2)25(29)28(8-7-27-5-3-4-6-27)24-17-11-22-23(33-14-32-22)12-19(17)26-13-18(15)24/h9-13H,3-8,14H2,1-2H3", "smiles": "COc1cc2C(=O)N(CCN3CCCC3)c4c(cnc5cc6OCOc6cc45)c2cc1OC"}, {"compound_id": 3242461, "pref_name": "4-(DIMETHOXYMETHYL)-1,1-DIMETHOXYPENTANE", "inchikey": "JBEZZHPFGNHYEV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O4/c1-8(10(13-4)14-5)6-7-9(11-2)12-3/h8-10H,6-7H2,1-5H3", "smiles": "O(C)C(OC)CCC(C)C(OC)OC"}, {"compound_id": 3255226, "pref_name": "BENZONITRILE, 2-[[4-[(2-CYANOETHYL)(2-PHENYLETHYL)AMINO]PHENYL]AZO]-5-NITRO-", "inchikey": "CWNHPGPSJLVQCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N6O2/c25-14-4-15-29(16-13-19-5-2-1-3-6-19)22-9-7-21(8-10-22)27-28-24-12-11-23(30(31)32)17-20(24)18-26/h1-3,5-12,17H,4,13,15-16H2/b28-27+", "smiles": "[O-][N+](=O)c1cc(C#N)c(cc1)N=Nc1ccc(cc1)N(CCC#N)CCc1ccccc1"}, {"compound_id": 3213992, "pref_name": "2,6-DIMETHYL-1-(3-SULPHONATOPROPYL)PYRIDINIUM", "inchikey": "SZXKBAYUORLNCA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO3S/c1-9-5-3-6-10(2)11(9)7-4-8-15(12,13)14/h3,5-6H,4,7-8H2,1-2H3", "smiles": "O=S(=O)([O-])CCC[N+]=1C(=CC=CC1C)C"}, {"compound_id": 3199183, "pref_name": "2'-HYDROXY-4'-METHOXYACETOPHENONE", "inchikey": "UILPJVPSNHJFIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3", "smiles": "COc1cc(O)c(cc1)C(=O)C"}, {"compound_id": 3441880, "pref_name": "WKLFKKILKKL-NH2", "inchikey": "NFSJHKVQTUQJKL-GNHLHROZSA-N", "inchi": "InChI=1S/C74H126N18O11/c1-9-48(8)63(74(103)91-61(41-47(6)7)71(100)86-55(30-16-21-35-76)66(95)84-57(32-18-23-37-78)68(97)88-59(64(81)93)39-45(2)3)92-70(99)58(33-19-24-38-79)85-67(96)56(31-17-22-36-77)87-73(102)62(42-49-25-11-10-12-26-49)90-72(101)60(40-46(4)5)89-69(98)54(29-15-20-34-75)83-65(94)52(80)43-50-44-82-53-28-14-13-27-51(50)53/h10-14,25-28,44-48,52,54-63,82H,9,15-24,29-43,75-80H2,1-8H3,(H2,81,93)(H,83,94)(H,84,95)(H,85,96)(H,86,100)(H,87,102)(H,88,97)(H,89,98)(H,90,101)(H,91,103)(H,92,99)/t48-,52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 3228810, "pref_name": "(R*,R*)-(-)-2-(A-ACETOXYBENZYL)PIPERIDINIUM CHLORIDE", "inchikey": "LDPSCUMJCVDWCB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO2.ClH/c1-11(16)17-14(12-7-3-2-4-8-12)13-9-5-6-10-15-13;/h2-4,7-8,13-15H,5-6,9-10H2,1H3;1H", "smiles": "[Cl-].O=C(OC(C=1C=CC=CC1)C2CCCC[NH2+]2)C"}, {"compound_id": 2126083, "pref_name": "BROMPERIDOL", "inchikey": "RKLNONIVDFXQRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2", "smiles": "O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1"}, {"compound_id": 3249044, "pref_name": "4-(TETRAHYDRO-5-METHYL-2-FURYL)PENTAN-2-ONE", "inchikey": "KVJYSZNBAXFWFX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-7(6-8(2)11)10-5-4-9(3)12-10/h7,9-10H,4-6H2,1-3H3", "smiles": "O=C(C)CC(C)C1OC(C)CC1"}, {"compound_id": 2123001, "pref_name": "AMMONIUM CHLORIDE", "inchikey": "NLXLAEXVIDQMFP-UHFFFAOYSA-N", "inchi": "InChI=1S/ClH.H3N/h1H;1H3", "smiles": "Cl.N"}, {"compound_id": 2320844, "pref_name": "CHOLINE SALICYLATE", "inchikey": "UDKCHVLMFQVBAA-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H6O3.C5H14NO/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3/q;+1/p-1", "smiles": "C[N+](C)(C)CCO.O=C([O-])c1ccccc1O"}, {"compound_id": 3204672, "pref_name": "CYCLOHEXANONE, 2-HEXYLIDENE-", "inchikey": "VDZBUTVYLIWRCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h8H,2-7,9-10H2,1H3", "smiles": "CCCCCC=C1/CCCCC1=O"}, {"compound_id": 3226819, "pref_name": "BENZENE, 1,2-DIIODO-", "inchikey": "BBOLNFYSRZVALD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4I2/c7-5-3-1-2-4-6(5)8/h1-4H", "smiles": "Ic1c(I)cccc1"}, {"compound_id": 3239531, "pref_name": "6-BROMO-2-NAPHTHYL \u00df-D-GALACTOPYRANOSIDE", "inchikey": "NLRXQZJJCPRATR-LYYZXLFJSA-N", "inchi": "InChI=1/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2", "smiles": "OC[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3218384, "pref_name": "N-[3-[BIS(2-CYANOETHYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "WDZNAWTYQUZIPL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16N4O/c1-12(19)17-13-5-2-6-14(11-13)18(9-3-7-15)10-4-8-16/h2,5-6,11H,3-4,9-10H2,1H3,(H,17,19)", "smiles": "N#CCCN(C=1C=CC=C(C1)NC(=O)C)CCC#N"}, {"compound_id": 3460686, "pref_name": "2-{4-[4-(2-METHYLTHIAZOL-4-YL)PHENETHYL]PIPERAZIN-1-YL}-3-METHOXYQUINOXALINE", "inchikey": "KAJSJSOBISVCDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27N5OS/c1-18-26-23(17-32-18)20-9-7-19(8-10-20)11-12-29-13-15-30(16-14-29)24-25(31-2)28-22-6-4-3-5-21(22)27-24/h3-10,17H,11-16H2,1-2H3", "smiles": "COc1nc2ccccc2nc1N3CCN(CCc4ccc(cc4)c5csc(C)n5)CC3"}, {"compound_id": 3247891, "pref_name": "1-AMINO-4-(4-TERT-BUTYLANILINO)ANTHRAQUINONE-2-SULFONATE", "inchikey": "FIVXEMVFNOSVDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N2O5S/c1-24(2,3)13-8-10-14(11-9-13)26-17-12-18(32(29,30)31)21(25)20-19(17)22(27)15-6-4-5-7-16(15)23(20)28/h4-12,26H,25H2,1-3H3,(H,29,30,31)", "smiles": "CC(C)(C)c1ccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(O)(=O)=O)cc1"}, {"compound_id": 3447581, "pref_name": "2-(7-FLUORO-2-METHYL-3-OXO-4-(PROP-2-YNYL)-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "NPYQGYIBJANJFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13FN2O4/c1-3-8-22-16-10-15(14(21)9-17(16)27-11(2)18(22)24)23-19(25)12-6-4-5-7-13(12)20(23)26/h1,4-7,9-11H,8H2,2H3", "smiles": "CC1Oc2cc(F)c(cc2N(CC#C)C1=O)N3C(=O)c4ccccc4C3=O"}, {"compound_id": 3205224, "pref_name": "2-[BIS(2-ETHYLHEXYL)AMINO]ETHANOL", "inchikey": "FMFWSIARXFCACS-UHFFFAOYSA-N", "inchi": "InChI=1/C18H39NO/c1-5-9-11-17(7-3)15-19(13-14-20)16-18(8-4)12-10-6-2/h17-18,20H,5-16H2,1-4H3", "smiles": "OCCN(CC(CC)CCCC)CC(CC)CCCC"}, {"compound_id": 2319277, "pref_name": "TETRADECYL SULFURIC ACID", "inchikey": "GROJOWHVXQYQGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)", "smiles": "CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O"}, {"compound_id": 3211659, "pref_name": "TRISODIUM 4-[[3-(4,5-DICHLORO-6-OXO-6H-PYRIDAZIN-1-YL)PROPIONYL]AMINO]-5-HYDROXY-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "AGFMYGHESMMLSS-UHFFFAOYSA-K", "inchi": "InChI=1/C23H17Cl2N5O12S3.3Na/c24-15-10-26-30(23(33)20(15)25)6-5-18(31)27-16-9-14(44(37,38)39)7-11-8-17(45(40,41)42)21(22(32)19(11)16)29-28-12-1-3-13(4-2-12)43(34,35)36;;;/h1-4,7-10,32H,5-6H2,(H,27,31)(H,34,35,36)(H,37,38,39)(H,40,41,42);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])CCN4N=CC(Cl)=C(Cl)C4=O"}, {"compound_id": 3197695, "pref_name": "HEPTABROMO-9H-FLUORENE", "inchikey": "CWFQNUFAYVRXRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H3Br7/c14-5-2-3-1-4-7(6(3)10(17)9(5)16)11(18)13(20)12(19)8(4)15/h2H,1H2", "smiles": "BrC1=CC2=C(C(Br)=C1Br)C3=C(Br)C(Br)=C(Br)C(Br)=C3C2"}, {"compound_id": 3427611, "pref_name": "(S)-N-(2-(3-CHLOROPHENYL)-4-(3-OXO-2,3-DIHYDROSPIRO[INDENE-1,4'-PIPERIDINE]-1'-YL)BUTYL)-N-METHYLBENZENESULFONAMIDE ", "inchikey": "MWFPHTFCMXOFGJ-XMMPIXPASA-N", "inchi": "InChI=1S/C30H33ClN2O3S/c1-32(37(35,36)26-10-3-2-4-11-26)22-24(23-8-7-9-25(31)20-23)14-17-33-18-15-30(16-19-33)21-29(34)27-12-5-6-13-28(27)30/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CC(=O)c3ccccc23)c4cccc(Cl)c4)S(=O)(=O)c5ccccc5"}, {"compound_id": 3257172, "pref_name": "1H-1,2,4-TRIAZOLIUM, 3(OR 5)-((4-(ETHYL(2-(TRIMETHYLAMMONIO)ETHYL)AMINO)PHENYL)AZO)-1,4-DIMETHYL-, SULFATE (1:1)", "inchikey": "SMRRZCDAKFXMBE-LTRPLHCISA-L", "inchi": "InChI=1S/C17H29N7/c1-7-23(12-13-24(4,5)6)16-10-8-15(9-11-16)18-19-17-20-22(3)14-21(17)2/h8-11,14H,7,12-13H2,1-6H3/q+2/b19-18+", "smiles": "CCN(CC[N+](C)(C)C)c1ccc(cc1)/N=N/c2nn(c[n+]2C)C.[O-]S(=O)(=O)[O-]"}, {"compound_id": 3454540, "pref_name": "PHYLLOSTICTINE D", "inchikey": "LVABTOBIKISQNT-WLGYKMANSA-N", "inchi": "InChI=1S/C18H27NO6/c1-17-8-9-19(2)16(23)14(17)11-10-25-18(24-3,15(11)22)13(21)7-5-4-6-12(17)20/h13,15,21-22H,4-10H2,1-3H3/b14-11-/t13-,15-,17+,18-/m0/s1", "smiles": "CO[C@]12OC\\C(=C\\3/C(=O)N(C)CC[C@]3(C)C(=O)CCCC[C@@H]1O)\\[C@@H]2O"}, {"compound_id": 3427723, "pref_name": "2-(2-NITRO-PHENYL)-5-PROPYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "VGNQJXPQAWIFKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N8O3/c1-2-7-23-28-32(21-10-5-6-11-22(21)33(35)36)25(34)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)24-26-29-30-27-24/h3-6,8-15H,2,7,16H2,1H3,(H,26,27,29,30)", "smiles": "CCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5[N+](=O)[O-]"}, {"compound_id": 3430394, "pref_name": "TRIADIMEFON", "inchikey": "WURBVZBTWMNKQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3", "smiles": "CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2"}, {"compound_id": 3243586, "pref_name": "T-MUUROLOL", "inchikey": "LHYHMMRYTDARSZ-AJNGGQMLSA-N", "inchi": "InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@](C)(O)[C@H]2CCC(=C[C@@H]12)C"}, {"compound_id": 3253532, "pref_name": "HYDROXYLANSOPRAZOLE", "inchikey": "GJTJOZQYAJLAKN-HHHXNRCGSA-N", "inchi": "InChI=1S/C17H16F3N3O3S/c1-9-6-14(26-8-17(18,19)20)10(2)12(21-9)7-27(25)16-22-11-4-3-5-13(24)15(11)23-16/h3-6,24H,7-8H2,1-2H3,(H,22,23)/t27-/m1/s1", "smiles": "Cc1cc(c(C)c(C[S@@](=O)c2nc3cccc(c3[nH]2)O)n1)OCC(F)(F)F"}, {"compound_id": 3240802, "pref_name": "BEHENYL HYDRO- XYETHYL IMIDAZOLINE", "inchikey": "AUIGAEZZCRTNFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27-22-23-28(26)24-25-29/h29H,2-25H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC1=NCCN1CCO"}, {"compound_id": 3235060, "pref_name": "3-METHYL-2-(3-METHYLBUTEN-2-YL)CYCLOHEX-3-ENE-1-CARBONITRILE", "inchikey": "AWQUQWSGHGKIMK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-9(2)11(4)13-10(3)6-5-7-12(13)8-14/h6,9,12-13H,4-5,7H2,1-3H3", "smiles": "N#CC1CCC=C(C)C1C(=C)C(C)C"}, {"compound_id": 3193159, "pref_name": "4,4'-IMINOBISBENZONITRILE", "inchikey": "LTCYVXGIJJJJND-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9N3/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8,17H", "smiles": "N#Cc1ccc(Nc2ccc(cc2)C#N)cc1"}, {"compound_id": 3436185, "pref_name": "8-((1H-IMIDAZOL-1-YL)METHYL)-6-CHLORO-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "RYJICCRSIRVNDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12ClN3O4/c20-14-7-13(10-22-6-5-21-11-22)19-16(8-14)17(24)9-18(27-19)12-1-3-15(4-2-12)23(25)26/h1-9,11H,10H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3cc(Cl)cc(Cn4ccnc4)c3O2"}, {"compound_id": 3203045, "pref_name": "METHYL 2-[(3-BICYCLO[2.2.1]HEPT-2-YL-2-METHYLPROPYLIDENE)AMINO]BENZOATE", "inchikey": "OKFCAIWJERUNHP-UHFFFAOYSA-N", "inchi": "InChI=1/C19H25NO2/c1-13(9-16-11-14-7-8-15(16)10-14)12-20-18-6-4-3-5-17(18)19(21)22-2/h3-6,12-16H,7-11H2,1-2H3", "smiles": "O=C(OC)C=1C=CC=CC1N=CC(C)CC2CC3CCC2C3"}, {"compound_id": 3434405, "pref_name": "CARABRYL 5-METHYL-2-PYRAZINOATE", "inchikey": "AGRMDFOHQBIJRN-XQRZUCQRSA-N", "inchi": "InChI=1S/C21H26N2O4/c1-11-9-23-17(10-22-11)20(25)26-12(2)5-6-15-16-7-14-13(3)19(24)27-18(14)8-21(15,16)4/h9-10,12,14-16,18H,3,5-8H2,1-2,4H3/t12?,14-,15?,16+,18-,21-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4cnc(C)cn4"}, {"compound_id": 3228770, "pref_name": "1-AMINO-9,10-DIHYDRO-4-[(2-METHOXYPHENYL)AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "WCRXWKFBJBYISN-UHFFFAOYSA-N", "inchi": "InChI=1/C21H16N2O6S/c1-29-15-9-5-4-8-13(15)23-14-10-16(30(26,27)28)19(22)18-17(14)20(24)11-6-2-3-7-12(11)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)O)NC=4C=CC=CC4OC"}, {"compound_id": 3459159, "pref_name": "PHENYL 6-ETHYLBENZO[D]THIAZOL-2-YLCARBAMATE", "inchikey": "XAINBQOLFUAUMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2S/c1-2-11-8-9-13-14(10-11)21-15(17-13)18-16(19)20-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,17,18,19)", "smiles": "CCc1ccc2nc(NC(=O)Oc3ccccc3)sc2c1"}, {"compound_id": 3430061, "pref_name": "4',7-DI-GEM-DIFLUOROMETHYLENATED GENISTEIN", "inchikey": "GBBGFSLJRAUBFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10F4O5/c18-16(19)25-9-3-1-8(2-4-9)11-7-24-13-6-10(26-17(20)21)5-12(22)14(13)15(11)23/h1-7,16-17,22H", "smiles": "Oc1cc(OC(F)F)cc2OC=C(C(=O)c12)c3ccc(OC(F)F)cc3"}, {"compound_id": 3199027, "pref_name": "4-NITROPHENYL N-[(BENZYLOXY)CARBONYL]-L-TYROSINATE", "inchikey": "WUHIFOXZYIQZFP-NRFANRHFSA-N", "inchi": "InChI=1/C23H20N2O7/c26-19-10-6-16(7-11-19)14-21(24-23(28)31-15-17-4-2-1-3-5-17)22(27)32-20-12-8-18(9-13-20)25(29)30/h1-13,21,26H,14-15H2,(H,24,28)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=C(O)C=C3"}, {"compound_id": 3432204, "pref_name": "TIADINIL", "inchikey": "VJQYLJSMBWXGDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClN3OS/c1-6-3-4-8(5-9(6)12)13-11(16)10-7(2)14-15-17-10/h3-5H,1-2H3,(H,13,16)", "smiles": "Cc1ccc(NC(=O)c2snnc2C)cc1Cl"}, {"compound_id": 3224012, "pref_name": "EPTAZOCINE", "inchikey": "ZOWQTJXNFTWSCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3", "smiles": "CN1CCC2(C)CC(C1)Cc3ccc(O)cc23"}, {"compound_id": 3199363, "pref_name": "BENZENEPROPANOIC ACID, .BETA.-(AMINOMETHYL)-", "inchikey": "DAFOCGYVTAOKAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)", "smiles": "C1=CC=C(C=C1)C(CC(=O)O)CN"}, {"compound_id": 3459780, "pref_name": "2-{[6-(MORPHOLIN-4-YL)PYRIDIN-3-YL]AMINO}-N-(3-PHENYLALLYLIDENE)ACETOHYDRAZIDE", "inchikey": "AOFFOFHLDMGMHW-LVNKZZSMSA-N", "inchi": "InChI=1S/C20H23N5O2/c26-20(24-23-10-4-7-17-5-2-1-3-6-17)16-21-18-8-9-19(22-15-18)25-11-13-27-14-12-25/h1-10,15,21H,11-14,16H2,(H,24,26)/b7-4+,23-10+", "smiles": "O=C(CNc1ccc(nc1)N2CCOCC2)N\\N=C\\C=C\\c3ccccc3"}, {"compound_id": 3232895, "pref_name": "1-METHYLPROPYL 2-(4-CHLORO-2-METHYLPHENOXY)PROPIONATE", "inchikey": "JNJWTHMHROHMGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19ClO3/c1-5-10(3)17-14(16)11(4)18-13-7-6-12(15)8-9(13)2/h6-8,10-11H,5H2,1-4H3", "smiles": "O=C(OC(C)CC)C(OC1=CC=C(Cl)C=C1C)C"}, {"compound_id": 3201499, "pref_name": "O-DI-TERT-AMYLBENZENE", "inchikey": "IQKPRDMUYVQFBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26/c1-7-15(3,4)13-11-9-10-12-14(13)16(5,6)8-2/h9-12H,7-8H2,1-6H3", "smiles": "CCC(C)(C)c1c(cccc1)C(C)(C)CC"}, {"compound_id": 3197551, "pref_name": "N-[4-DIAZO-2-[[(2,5-XYLYL)AMINO]SULPHONYL]CYCLOHEXA-2,5-DIEN-1-YLIDENE]-P-TOLUENESULPHONAMIDE", "inchikey": "YUPKRXSJLVIXDU-UHFFFAOYSA-N", "inchi": "InChI=1/C21H22N4O4S2/c1-14-5-9-18(10-6-14)30(26,27)24-19-11-8-17(23-22)13-21(19)31(28,29)25-20-12-15(2)4-7-16(20)3/h4-13,25H,22H2,1-3H3", "smiles": "O=S(=O)(N=C1C=CC(=NN)C=C1S(=O)(=O)NC2=CC(=CC=C2C)C)C3=CC=C(C=C3)C"}, {"compound_id": 3208173, "pref_name": "2-PROPYLVALERYL CHLORIDE", "inchikey": "PITHYUDHKJKJNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15ClO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3", "smiles": "CCCC(CCC)C(=O)Cl"}, {"compound_id": 3234568, "pref_name": "TEA-TRIDECYLBENZENE- SULFONATE", "inchikey": "PVXSFEGIHWMAOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22;8-4-1-7(2-5-9)3-6-10/h13-14,16-17H,2-12,15H2,1H3,(H,20,21,22);8-10H,1-6H2/p-1", "smiles": "CCCCCCCCCCCCCc1ccccc1[S]([O-])(=O)=O.OCCN(CCO)CCO"}, {"compound_id": 3213532, "pref_name": "A,2,6-TRIMETHYLMORPHOLIN-4-YLETHANOL", "inchikey": "VTTSSRXYYVVNLI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO2/c1-7(11)4-10-5-8(2)12-9(3)6-10/h7-9,11H,4-6H2,1-3H3", "smiles": "OC(C)CN1CC(OC(C)C1)C"}, {"compound_id": 3203109, "pref_name": "METHYL 3-AMINOPYRAZINECARBOXYLATE", "inchikey": "INCSQLZZXBPATR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3,(H2,7,9)", "smiles": "COC(=O)c1nccnc1N"}, {"compound_id": 3238659, "pref_name": "HYDRAZINE, 1,1-DIPHENYL-2-(2,4,6-TRINITROPHENYL)-", "inchikey": "WCBPJVKVIMMEQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N5O6/c24-21(25)15-11-16(22(26)27)18(17(12-15)23(28)29)19-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,19H", "smiles": "[O-][N+](=O)c1cc(c(NN(c2ccccc2)c2ccccc2)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 2320420, "pref_name": "OTILONIUM", "inchikey": "NQHNLNLJPDMBFN-UHFFFAOYSA-O", "inchi": "InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1", "smiles": "CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1"}, {"compound_id": 2320342, "pref_name": "SODIUM GLYCEROPHOSPHATE", "inchikey": "LBDWSTFIMYEJKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7O6P.2Na.H2O/c4-1-3(5)2-9-10(6,7)8;;;/h3H,1-2H2,(H2,6,7,8);;;1H2/q-2;2*+1;", "smiles": "O.O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+]"}, {"compound_id": 3222386, "pref_name": "1-AMINO-4,5,8-TRIHYDROXYANTHRAQUINONE", "inchikey": "XOWIUAITUCBCNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO5/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,16-18H,15H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(c(O)ccc1O)C2=O"}, {"compound_id": 3201301, "pref_name": "4-(ISOPROPYL)CYCLOHEXADIENEETHANOL", "inchikey": "OFRCGWBLTNNKGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3,5,9,12H,4,6-8H2,1-2H3", "smiles": "CC(C)C1=CC=C(CCO)CC1"}, {"compound_id": 3242522, "pref_name": "DISODIUM 2-(1,3-DIHYDRO-3-OXO-7-SULPHONATO-2H-INDOL-2-YLIDENE)-3-OXOINDOLINE-5-SULPHONATE", "inchikey": "QVTMQQLVIHWZOG-UHFFFAOYSA-L", "inchi": "InChI=1/C16H10N2O8S2.2Na/c19-15-8-2-1-3-11(28(24,25)26)12(8)18-14(15)13-16(20)9-6-7(27(21,22)23)4-5-10(9)17-13;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C2=CC=CC(=C2NC1=C3NC4=CC=C(C=C4C3=O)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3458806, "pref_name": "3,5-BIS(2,4,6-TRIMETHOXYBENZYLIDENE)PIPERIDIN-4-ONE", "inchikey": "QKILSFDOFPKYAS-BGPOSVGRSA-N", "inchi": "InChI=1S/C25H29NO7/c1-28-17-9-21(30-3)19(22(10-17)31-4)7-15-13-26-14-16(25(15)27)8-20-23(32-5)11-18(29-2)12-24(20)33-6/h7-12,26H,13-14H2,1-6H3/b15-7+,16-8+", "smiles": "COc1cc(OC)c(\\C=C\\2/CNC\\C(=C/c3c(OC)cc(OC)cc3OC)\\C2=O)c(OC)c1"}, {"compound_id": 3207332, "pref_name": "CYCLOOCT-4-EN-1-YL METHYL CARBONATE", "inchikey": "LDHHCYCOENSXIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O3/c1-12-10(11)13-9-7-5-3-2-4-6-8-9/h2-3,9H,4-8H2,1H3", "smiles": "COC(=O)OC1CCCC=CCC1"}, {"compound_id": 3245515, "pref_name": "DIBEKACIN", "inchikey": "JJCQSGDBDPYCEO-XVZSLQNASA-N", "inchi": "InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1", "smiles": "C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)N)N"}, {"compound_id": 3228314, "pref_name": "CYCLOHEPTANEMETHANOL", "inchikey": "BMCQFFXPECPDPS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c9-7-8-5-3-1-2-4-6-8/h8-9H,1-7H2", "smiles": "OCC1CCCCCC1"}, {"compound_id": 3450799, "pref_name": "1-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-3,5-DIMETHYL-4-NITRO-1H-PYRAZOLE", "inchikey": "ICQKSILUWVAZSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClFN3O3/c1-4-5-22-13-7-12(11(16)6-10(13)15)18-9(3)14(19(20)21)8(2)17-18/h1,6-7H,5H2,2-3H3", "smiles": "Cc1nn(c(C)c1[N+](=O)[O-])c2cc(OCC#C)c(Cl)cc2F"}, {"compound_id": 3254108, "pref_name": "(Z)-HEPT-4-EN-2-OL", "inchikey": "KZUFTCBJDQXWOJ-PLNGDYQASA-N", "inchi": "InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h4-5,7-8H,3,6H2,1-2H3", "smiles": "CCC=C/CC(C)O"}, {"compound_id": 3249484, "pref_name": "ACETIC ACID, [(3-AMINOPHENYL)AMINO]OXO-", "inchikey": "RNEUWLIFSPFBQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O3/c9-5-2-1-3-6(4-5)10-7(11)8(12)13/h1-4H,9H2,(H,10,11)(H,12,13)", "smiles": "Nc1cccc(NC(=O)C(=O)O)c1"}, {"compound_id": 3205164, "pref_name": "5-(1,3-BENZODIOXOL-5-YLMETHYL)-2-(NITROAMINO)-1H-PYRIMIDIN-4-ONE", "inchikey": "CYDVFWXIUURXJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4O5/c17-11-8(5-13-12(14-11)15-16(18)19)3-7-1-2-9-10(4-7)21-6-20-9/h1-2,4-5H,3,6H2,(H2,13,14,15,17)", "smiles": "[O-][N+](=O)Nc1ncc(Cc2cc3c(OCO3)cc2)c(=O)[nH]1"}, {"compound_id": 3202321, "pref_name": "[1,1'-BIPHENYL]-4-OL, 3-(PHENYLAZO)-", "inchikey": "DGAHOTBNVZXWOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O/c21-18-12-11-15(14-7-3-1-4-8-14)13-17(18)20-19-16-9-5-2-6-10-16/h1-13,21H/b20-19+", "smiles": "Oc1c(cc(cc1)c1ccccc1)N=Nc1ccccc1"}, {"compound_id": 3247315, "pref_name": "VANILLIN ISOBUTYRATE", "inchikey": "BGKAKRUFBSTALK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3", "smiles": "COc1c(OC(=O)C(C)C)ccc(C=O)c1"}, {"compound_id": 3210988, "pref_name": "C13-AE11S", "inchikey": "CQZOPQGONJYKPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-39-14-15-40-16-17-41-18-19-42-20-21-43-22-23-44-24-25-45-26-27-46-28-29-47-30-31-48-32-33-49-34-35-50-51(36,37)38/h2-35H2,1H3,(H,36,37,38)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3212630, "pref_name": "1-[BIS(BENZYLOXY)PHOSPHINOYL]-2-METHYLISOTHIOUREA", "inchikey": "JZELUQXMIHNIRU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H19N2O3PS/c1-23-16(17)18-22(19,20-12-14-8-4-2-5-9-14)21-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H2,17,18,19)", "smiles": "O=P(OCC=1C=CC=CC1)(OCC=2C=CC=CC2)NC(=N)SC"}, {"compound_id": 3222613, "pref_name": "9,10-DIDEHYDRO-N,6-DIMETHYLERGOLINE-8BETA-CARBOXAMIDE", "inchikey": "NINBUXQQTOVMAB-IAQYHMDHSA-N", "inchi": "InChI=1S/C17H19N3O/c1-18-17(21)11-6-13-12-4-3-5-14-16(12)10(8-19-14)7-15(13)20(2)9-11/h3-6,8,11,15,19H,7,9H2,1-2H3,(H,18,21)/t11-,15+/m0/s1", "smiles": "CNC(=O)C1CN(C)C2Cc3c[nH]c4cccc(c34)C2=C1"}, {"compound_id": 3240531, "pref_name": "3,3'-DITHIODI-D-VALINE", "inchikey": "POYPKGFSZHXASD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20N2O4S2/c1-9(2,5(11)7(13)14)17-18-10(3,4)6(12)8(15)16/h5-6H,11-12H2,1-4H3,(H,13,14)(H,15,16)", "smiles": "O=C(O)C(N)C(SSC(C)(C)C(N)C(=O)O)(C)C"}, {"compound_id": 3239208, "pref_name": "BROMAMIDE", "inchikey": "ICBQXEWYZVQCFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15BrN2O/c1-14(2)11(15)7-8-13-10-5-3-9(12)4-6-10/h3-6,13H,7-8H2,1-2H3", "smiles": "CN(C)C(=O)CCNc1ccc(Br)cc1"}, {"compound_id": 3452144, "pref_name": "8-FLUORO-6,7-DIMETHOXYNAPHTHALENE-1,2,4,5-TETRAYL TETRAACETATE", "inchikey": "URYUICQSNYSVGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FO10/c1-8(22)28-12-7-13(29-9(2)23)17(30-10(3)24)15-14(12)18(31-11(4)25)20(27-6)19(26-5)16(15)21/h7H,1-6H3", "smiles": "COc1c(F)c2c(OC(=O)C)c(OC(=O)C)cc(OC(=O)C)c2c(OC(=O)C)c1OC"}, {"compound_id": 3453104, "pref_name": "4-((4-((4-CHLOROPHENYL)(PHENYL)METHYL)PIPERAZIN-1-YL)METHYL)-2-(2-(M-TOLYLOXYMETHYL)PHENYL)THIAZOLE", "inchikey": "COGATKVDAKSRSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H34ClN3OS/c1-26-8-7-12-32(22-26)40-24-29-11-5-6-13-33(29)35-37-31(25-41-35)23-38-18-20-39(21-19-38)34(27-9-3-2-4-10-27)28-14-16-30(36)17-15-28/h2-17,22,25,34H,18-21,23-24H2,1H3", "smiles": "Cc1cccc(OCc2ccccc2c3nc(CN4CCN(CC4)C(c5ccccc5)c6ccc(Cl)cc6)cs3)c1"}, {"compound_id": 3253743, "pref_name": "HYDROGEN CYANIDE", "inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N", "inchi": "InChI=1S/CHN/c1-2/h1H", "smiles": "C#N"}, {"compound_id": 3225252, "pref_name": "2'-(TRIFLUOROMETHYL)ACETOPHENONE", "inchikey": "FYDUUODXZQITBF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-5H,1H3", "smiles": "O=C(C=1C=CC=CC1C(F)(F)F)C"}, {"compound_id": 2127065, "pref_name": "ISOPROTERENOL", "inchikey": "JWZZKOKVBUJMES-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3", "smiles": "CC(C)NCC(O)c1ccc(O)c(O)c1"}, {"compound_id": 3217378, "pref_name": "C15 ALCOHOL, 3 EO, 2 PO", "inchikey": "BEFCFHXWGFFZJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H56O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-31-24-26(2)33-25-27(3)32-23-22-30-21-20-29-19-17-28/h26-28H,4-25H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCOCC(OCC(OCCOCCOCCO)C)C"}, {"compound_id": 2128375, "pref_name": "TAURINE", "inchikey": "XOAAWQZATWQOTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)", "smiles": "NCCS(=O)(=O)O"}, {"compound_id": 3448958, "pref_name": "2-ALLYL-1-ETHOXY-4-METHOXYBENZENE", "inchikey": "OCNJJFYYINZWNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-4-6-10-9-11(13-3)7-8-12(10)14-5-2/h4,7-9H,1,5-6H2,2-3H3", "smiles": "CCOc1ccc(OC)cc1CC=C"}, {"compound_id": 3437362, "pref_name": "3-[2-(4-FLUORO-PHENYLAMINO)-ETHYL]-5-PHENYL-OXAZOLIDINE-2,4-DIONE", "inchikey": "OOABNOYHGDFZSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15FN2O3/c18-13-6-8-14(9-7-13)19-10-11-20-16(21)15(23-17(20)22)12-4-2-1-3-5-12/h1-9,15,19H,10-11H2", "smiles": "Fc1ccc(NCCN2C(=O)OC(C2=O)c3ccccc3)cc1"}, {"compound_id": 3260413, "pref_name": "2-METHYLGLUTACONIC ACID", "inchikey": "JKGHDBJDBRBRNA-DUXPYHPUSA-N", "inchi": "InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+", "smiles": "CC(=C/CC(O)=O)C(O)=O"}, {"compound_id": 3243012, "pref_name": "2-PROPOXYETHYL BROMOACETATE", "inchikey": "CKPISSPGMGLMTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13BrO3/c1-2-3-10-4-5-11-7(9)6-8/h2-6H2,1H3", "smiles": "CCCOCCOC(=O)CBr"}, {"compound_id": 3240712, "pref_name": "(R*,S*)-4-HYDROXY-A-[1-(METHYLAMINO)ETHYL]BENZYL ALCOHOL HYDROCHLORIDE", "inchikey": "ICBZSKCTKKUQSY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO2.ClH/c1-7(11-2)10(13)8-3-5-9(12)6-4-8;/h3-7,10-13H,1-2H3;1H", "smiles": "Cl.CNC(C)C(O)c1ccc(O)cc1"}, {"compound_id": 3252234, "pref_name": "17-ETHYNYL-7,17-DIHYDROXY-13-METHYL-11-METHYLIDENE-2,6,7,8,9,10,12,14-OCTAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-ONE", "inchikey": "VHZCGNWEJWYMGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24O3/c1-4-21(24)8-7-16-19-17(23)10-13-9-14(22)5-6-15(13)18(19)12(2)11-20(16,21)3/h1,7-9,15-19,23-24H,2,5-6,10-11H2,3H3", "smiles": "C#CC1(C=CC2C3C(CC4=CC(=O)CCC4C3C(=C)CC12C)O)O"}, {"compound_id": 3237544, "pref_name": "N-(2-(DIMETHYLAMINO)ETHYL)-N-METHYLDODECANAMIDE", "inchikey": "ILIRVVGOYSSENU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36N2O/c1-5-6-7-8-9-10-11-12-13-14-17(20)19(4)16-15-18(2)3/h5-16H2,1-4H3", "smiles": "CCCCCCCCCCCC(=O)N(C)CCN(C)C"}, {"compound_id": 3238605, "pref_name": "4-ACETAMIDOBENZOIC ACID", "inchikey": "QCXJEYYXVJIFCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)", "smiles": "CC(=O)Nc1ccc(cc1)C(O)=O"}, {"compound_id": 3219377, "pref_name": "4-HYDROXY-6-METHYLCOUMARIN", "inchikey": "WIRGBZBGYNIZIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O3/c1-6-2-3-9-7(4-6)8(11)5-10(12)13-9/h2-5,11H,1H3", "smiles": "Cc1ccc2c(c1)c(cc(=O)o2)O"}, {"compound_id": 3447551, "pref_name": "2-(2-CHLOROACETAMIDO)-N-(3-FLUOROPHENYL)-3-(FURAN-2-YL)PROPANAMIDE", "inchikey": "ILYTZAZNYYRFAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClFN2O3/c16-9-14(20)19-13(8-12-5-2-6-22-12)15(21)18-11-4-1-3-10(17)7-11/h1-7,13H,8-9H2,(H,18,21)(H,19,20)", "smiles": "Fc1cccc(NC(=O)C(Cc2occc2)NC(=O)CCl)c1"}, {"compound_id": 2320167, "pref_name": "ALLYLESTRENOL", "inchikey": "ATXHVCQZZJYMCF-XZCODKSBSA-N", "inchi": "InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16?,17-,18-,19+,20+,21+/m1/s1", "smiles": "C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCCC4[C@H]3CC[C@@]21C"}, {"compound_id": 3245247, "pref_name": "BENZYL OLEATE", "inchikey": "CGFITOCWTCRCSL-KTKRTIGZSA-N", "inchi": "InChI=1/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h9-10,16-18,20-21H,2-8,11-15,19,22-23H2,1H3", "smiles": "O=C(OCC=1C=CC=CC1)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3206029, "pref_name": "METHYL 3-NONENOATE", "inchikey": "MTDCXFZGUVZRSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h7-8H,3-6,9H2,1-2H3", "smiles": "COC(=O)CC=CCCCCC"}, {"compound_id": 3200439, "pref_name": "2-METHYL-1,2-BENZOISOTHIAZOLIN-3-ONE", "inchikey": "RDWXSJCICPOOKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NOS/c1-9-8(10)6-4-2-3-5-7(6)11-9/h2-5H,1H3", "smiles": "CN1SC2=CC=CC=C2C1=O"}, {"compound_id": 3234010, "pref_name": "1-[1,3-DICHLORO-6-(TRIFLUOROMETHYL)PHENANTHREN-9-YL]ETHANONE", "inchikey": "MZJVEQJITLSVMB-UHFFFAOYSA-N", "inchi": "InChI=1/C17H9Cl2F3O/c1-8(23)12-7-15-14(5-10(18)6-16(15)19)13-4-9(17(20,21)22)2-3-11(12)13/h2-7H,1H3", "smiles": "O=C(C1=CC=2C(Cl)=CC(Cl)=CC2C3=CC(=CC=C13)C(F)(F)F)C"}, {"compound_id": 3209810, "pref_name": "DISODIUM 7-[(4-AMINO-3-METHOXYPHENYL)AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "QRSFZPZKWSGHRQ-UHFFFAOYSA-L", "inchi": "InChI=1/C17H15N3O7S2.2Na/c1-27-16-8-12(4-5-15(16)18)20-19-11-3-2-10-6-13(28(21,22)23)9-17(14(10)7-11)29(24,25)26;;/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(N=NC3=CC=C(N)C(OC)=C3)C=C2C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3221674, "pref_name": "TRIMETHYLOLPROPANE TRIS(3,5,5-TRIMETHYLHEXANOATE)", "inchikey": "REYKSYBQEAZBFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H62O6/c1-14-33(21-37-27(34)15-24(2)18-30(5,6)7,22-38-28(35)16-25(3)19-31(8,9)10)23-39-29(36)17-26(4)20-32(11,12)13/h24-26H,14-23H2,1-13H3", "smiles": "CCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C"}, {"compound_id": 3217571, "pref_name": "2,2-BIS(((1-OXOALLYL)OXY)METHYL)BUTYL AZIRIDINE-1-PROPIONATE", "inchikey": "DKODUJNNJQIUOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO6/c1-4-14(19)22-11-17(6-3,12-23-15(20)5-2)13-24-16(21)7-8-18-9-10-18/h4-5H,1-2,6-13H2,3H3", "smiles": "CCC(COC(=O)CCN1CC1)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3255434, "pref_name": "1-NAPHTHYL 5-OXO-L-PROLINATE", "inchikey": "KBXKGZPUJFVDLQ-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H13NO3/c17-14-9-8-12(16-14)15(18)19-13-7-3-5-10-4-1-2-6-11(10)13/h1-7,12H,8-9H2,(H,16,17)/t12-/m0/s1", "smiles": "O=C(Oc1c2ccccc2ccc1)[C@@H]1CCC(=O)N1"}, {"compound_id": 3241628, "pref_name": "2-METHYLBUTYL BENZOATE", "inchikey": "PYZHESNNAPENLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-3-10(2)9-14-12(13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3", "smiles": "O=C(OCC(C)CC)C=1C=CC=CC1"}, {"compound_id": 3213932, "pref_name": "PROPANENITRILE, 3-(TRIDECYLAMINO)-, BRANCHED", "inchikey": "CVZRBKATNMXYIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35N/c1-4-14-17-15-12-10-8-6-5-7-9-11-13-16(2)3/h16-17H,4-15H2,1-3H3", "smiles": "CCCNCCCCCCCCCCC(C)C"}, {"compound_id": 3210279, "pref_name": "BENZAMIDE, N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]-", "inchikey": "XLQOBJJPASQKHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClN6O5/c1-3-28(4-2)16-10-11-19(20(13-16)25-23(31)15-8-6-5-7-9-15)26-27-22-18(24)12-17(29(32)33)14-21(22)30(34)35/h5-14H,3-4H2,1-2H3,(H,25,31)/b27-26+", "smiles": "CCN(CC)c1ccc(N=Nc2c(cc(cc2Cl)[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)c2ccccc2)c1"}, {"compound_id": 3445587, "pref_name": "3-(BENZO[D]THIAZOL-2-YL)-6,8-DIBROMO-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "XFUFYSBJQYRZQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11Br2N3OS/c22-13-10-14-18(15(23)11-13)25-19(12-6-2-1-3-7-12)26(20(14)27)21-24-16-8-4-5-9-17(16)28-21/h1-11H", "smiles": "Brc1cc(Br)c2N=C(N(C(=O)c2c1)c3nc4ccccc4s3)c5ccccc5"}, {"compound_id": 3258165, "pref_name": "4-DODECYLOXY-2-HYDROXYBENZOPHENONE", "inchikey": "ARVUDIQYNJVQIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34O3/c1-2-3-4-5-6-7-8-9-10-14-19-28-22-17-18-23(24(26)20-22)25(27)21-15-12-11-13-16-21/h11-13,15-18,20,26H,2-10,14,19H2,1H3", "smiles": "CCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1"}, {"compound_id": 3222631, "pref_name": "PENTYL PROPIONATE", "inchikey": "TWSRVQVEYJNFKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3", "smiles": "CCCCCOC(=O)CC"}, {"compound_id": 3438951, "pref_name": "3-(2,4-THIAZOLIDINEDIONE-5-ACETYLOXYIMINO)-OLEAN-12-EN-28-OICACIDMORPHOLIDE", "inchikey": "WJRJONZDINDKQJ-FVHSAAGWSA-N", "inchi": "InChI=1S/C39H57N3O6S/c1-34(2)14-16-39(32(45)42-18-20-47-21-19-42)17-15-37(6)24(25(39)23-34)8-9-28-36(5)12-11-29(35(3,4)27(36)10-13-38(28,37)7)41-48-30(43)22-26-31(44)40-33(46)49-26/h8,25-28H,9-23H2,1-7H3,(H,40,44,46)/b41-29+/t25-,26?,27-,28+,36-,37+,38+,39-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC\\C(=N/OC(=O)CC6SC(=O)NC6=O)\\C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)N7CCOCC7"}, {"compound_id": 3205599, "pref_name": "SODIUM 4-[(2,7-DIHYDRO-3-METHYL-2,7-DIOXO-3H-DIBENZ[F,IJ]ISOQUINOLIN-6-YL)AMINO]TOLUENE-3-SULPHONATE", "inchikey": "RNTNZRPCYDDMIA-UHFFFAOYSA-M", "inchi": "InChI=1/C24H18N2O5S.Na/c1-13-7-8-17(20(11-13)32(29,30)31)25-18-9-10-19-22-16(12-21(27)26(19)2)14-5-3-4-6-15(14)24(28)23(18)22;/h3-12,25H,1-2H3,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=C1C=C2C=3C=CC=CC3C(=O)C=4C(=CC=C(C24)N1C)NC5=CC=C(C=C5S(=O)(=O)[O-])C"}, {"compound_id": 3251381, "pref_name": "3-METHOXYPHENOL", "inchikey": "ASHGTJPOSUFTGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3", "smiles": "COc1cccc(O)c1"}, {"compound_id": 3444772, "pref_name": "2-BROMO-5-(4-FLUOROPHENYL)-4-(4-(METHYLSULFONYL)PHENYL)-2,3-DIHYDROTHIOPHENE", "inchikey": "ZDKDJPMPVZPWRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-9,16H,10H2,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)C2=C(SC(Br)C2)c3ccc(F)cc3"}, {"compound_id": 3235043, "pref_name": "2-(TERT-BUTOXY)BUTANE", "inchikey": "WMZNUJPPIPVIOD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-6-7(2)9-8(3,4)5/h7H,6H2,1-5H3", "smiles": "O(C(C)CC)C(C)(C)C"}, {"compound_id": 3218191, "pref_name": "ANTHRA[9,1,2-CDE]BENZO[RST]PENTAPHENE-5,10-DIONE, 16,17-BIS(DECYLOXY)-", "inchikey": "YTNNSUYQMZKRFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H56O4/c1-3-5-7-9-11-13-15-21-31-57-45-33-43-35-23-17-19-25-39(35)53(55)41-29-27-37-38-28-30-42-48-44(36-24-18-20-26-40(36)54(42)56)34-46(52(50(38)48)51(45)49(37)47(41)43)58-32-22-16-14-12-10-8-6-4-2/h17-20,23-30,33-34H,3-16,21-22,31-32H2,1-2H3", "smiles": "CCCCCCCCCCOc1cc2c3c(ccc4c5c6c7c(cc5)C(=O)c5ccccc5c7cc(OCCCCCCCCCC)c6c1c34)C(=O)c1c2cccc1"}, {"compound_id": 3435414, "pref_name": "3-((2-NITROPHENYL)DISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "AUMYSJLBFWZQNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N4O2S2/c13-12(14)6-3-1-2-4-7(6)15-16-8-9-5-10-11-8/h1-5H,(H,9,10,11)", "smiles": "[O-][N+](=O)c1ccccc1SSc2nc[nH]n2"}, {"compound_id": 3227302, "pref_name": "LACTIC ANHYDRIDE", "inchikey": "AURKDQJEOYBJSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O5/c1-3(7)5(9)11-6(10)4(2)8/h3-4,7-8H,1-2H3", "smiles": "O=C(OC(=O)C(O)C)C(O)C"}, {"compound_id": 3229624, "pref_name": "CARBONIMIDIC DIHYDRAZIDE, HYDROCHLORIDE", "inchikey": "JGGFDEJXWLAQKR-UHFFFAOYSA-N", "inchi": "InChI=1S/CH7N5/c2-1(5-3)6-4/h3-4H2,(H3,2,5,6)", "smiles": "NNC(N)=NN"}, {"compound_id": 3244065, "pref_name": "ISO-C13 ALCOHOL, 11 EO", "inchikey": "IGOLJQJNFRHPAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72O12/c1-35(2)11-9-7-5-3-4-6-8-10-13-37-15-17-39-19-21-41-23-25-43-27-29-45-31-33-47-34-32-46-30-28-44-26-24-42-22-20-40-18-16-38-14-12-36/h35-36H,3-34H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3235136, "pref_name": "PHENOL, P-ISOOCTYL-", "inchikey": "HVXRCAWUNAOCTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-12(2)6-4-3-5-7-13-8-10-14(15)11-9-13/h8-12,15H,3-7H2,1-2H3", "smiles": "CC(C)CCCCCc1ccc(O)cc1"}, {"compound_id": 3222845, "pref_name": "2,4-DINITRO-N-(4-NITROPHENYL)ANILINE", "inchikey": "MQZAHSOZWFOSGD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8N4O6/c17-14(18)9-3-1-8(2-4-9)13-11-6-5-10(15(19)20)7-12(11)16(21)22/h1-7,13H", "smiles": "O=[N+]([O-])C1=CC=C(C=C1)NC2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3460835, "pref_name": "11-[4-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)BUTYL]AMINO-2,3,4,7,8,9,1'-OCTAHYDRO[1]BENZOTHIENO[2,3-B]QUINOLINE", "inchikey": "AQAGPCILOAWMNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N3O2S/c31-26-17-9-1-2-10-18(17)27(32)30(26)16-8-7-15-28-24-19-11-3-5-13-21(19)29-25-23(24)20-12-4-6-14-22(20)33-25/h1-2,9-10H,3-8,11-16H2,(H,28,29)", "smiles": "O=C1N(CCCCNc2c3CCCCc3nc4sc5CCCCc5c24)C(=O)c6ccccc16"}, {"compound_id": 3229344, "pref_name": "O-ETHYL S-(2-DIMETHYLAMINOETHYL) METHYLPHOSPHONOTHIOATE", "inchikey": "PKDYQTANBZBIRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18NO2PS/c1-5-10-11(4,9)12-7-6-8(2)3/h5-7H2,1-4H3", "smiles": "CCO[P](C)(=O)SCCN(C)C.OC(=O)C(O)=O"}, {"compound_id": 3214235, "pref_name": "1-PENTADECANOL, DIHYDROGEN PHOSPHATE", "inchikey": "HIEAVKFYHNFZNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-20(16,17)18/h2-15H2,1H3,(H2,16,17,18)", "smiles": "CCCCCCCCCCCCCCCOP(=O)(O)O"}, {"compound_id": 3449522, "pref_name": "4-(4-(DECYLOXY)PHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "KXDDPMPHGLXVPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31F2NO2/c1-2-3-4-5-6-7-8-9-17-29-20-15-13-19(14-16-20)23-18-30-25(28-23)24-21(26)11-10-12-22(24)27/h10-16,23H,2-9,17-18H2,1H3", "smiles": "CCCCCCCCCCOc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3255157, "pref_name": "PYROMELLITIC ACID", "inchikey": "CYIDZMCFTVVTJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)", "smiles": "OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O"}, {"compound_id": 3442585, "pref_name": "3-(5-BENZYL-4,4,6-TRIOXO-5,6-DIHYDRO-4H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-7-YL)-PROPIONITRILE", "inchikey": "NAWCMJZRBDIOBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O3S2/c16-7-4-8-17-13-10-22-11-14(13)23(20,21)18(15(17)19)9-12-5-2-1-3-6-12/h1-3,5-6,10-11H,4,8-9H2", "smiles": "O=C1N(CCC#N)c2cscc2S(=O)(=O)N1Cc3ccccc3"}, {"compound_id": 3430936, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(CYCLOPENTYLAMINO)-1-ISOPROPYLCYCLOPENTANECARBOXAMIDE", "inchikey": "LNEPKEKPCNDFBQ-CTNGQTDRSA-N", "inchi": "InChI=1S/C23H30F6N2O/c1-14(2)21(8-7-19(12-21)31-18-5-3-4-6-18)20(32)30-13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-11,14,18-19,31H,3-8,12-13H2,1-2H3,(H,30,32)/t19-,21+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCCC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3219458, "pref_name": "1-(PERFLUOROHEXYL)ETHANE", "inchikey": "SKRWRXWNQFQGRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H2,1H3", "smiles": "CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3446926, "pref_name": "N-BUTOXY-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "BLUCEQPPKQKDRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20F3N3O3/c1-3-4-8-26-22-15(24)14-10-23(2)21-16(14)25-11-12-6-5-7-13(9-12)17(18,19)20/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,22,24)", "smiles": "CCCCONC(=O)c1cn(C)nc1OCc2cccc(c2)C(F)(F)F"}, {"compound_id": 3252701, "pref_name": "ADENOSINE 5'-(HYDROGEN ((HYDROXY((HYDROXY(PHOSPHONOOXY)PHOSPHINYL)OXY)PHOSPHINYL)METHYL)PHOSPHONATE)", "inchikey": "YBCREBUYVIOBIV-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-34(24,25)31-35(26,27)30-33(22,23)4-32(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H,26,27)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O"}, {"compound_id": 3200000, "pref_name": "5-(TERT-BUTYL)-1,1-DIMETHYLINDAN", "inchikey": "CVJYZSZDNBCBSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22/c1-14(2,3)12-6-7-13-11(10-12)8-9-15(13,4)5/h6-7,10H,8-9H2,1-5H3", "smiles": "CC(C)(C)c1ccc2c(CCC2(C)C)c1"}, {"compound_id": 3239838, "pref_name": "DODECANOIC ACID, 2-HYDROXYETHYL ESTER", "inchikey": "CTXGTHVAWRBISV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-14(16)17-13-12-15/h15H,2-13H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCCO"}, {"compound_id": 3457822, "pref_name": "N-(2-CHLOROPHENYL)-2-(1-(4-CHLOROPHENYL)ETHYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "IVEHZZKJXAKGJD-VXLYETTFSA-N", "inchi": "InChI=1S/C15H13Cl2N3O/c1-10(11-6-8-12(16)9-7-11)19-20-15(21)18-14-5-3-2-4-13(14)17/h2-9H,1H3,(H2,18,20,21)/b19-10+", "smiles": "C\\C(=N/NC(=O)Nc1ccccc1Cl)\\c2ccc(Cl)cc2"}, {"compound_id": 3243997, "pref_name": "ALLYL 2,3-EPOXYPROPYL PHTHALATE", "inchikey": "OFILZJAFGRGHDE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O5/c1-2-7-17-13(15)11-5-3-4-6-12(11)14(16)19-9-10-8-18-10/h2-6,10H,1,7-9H2", "smiles": "O=C(OCC=C)C=1C=CC=CC1C(=O)OCC2OC2"}, {"compound_id": 3216076, "pref_name": "ETHANOL, 2-(HEXYLOXY)-, HYDROGEN PHOSPHATE", "inchikey": "AUPWKFREAREWIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35O6P/c1-3-5-7-9-11-19-13-15-21-23(17,18)22-16-14-20-12-10-8-6-4-2/h3-16H2,1-2H3,(H,17,18)", "smiles": "CCCCCCOCCOP(=O)(O)OCCOCCCCCC"}, {"compound_id": 3239714, "pref_name": "4 - (DIMETHYLAMINO) - BUTANOIC ACID ETHYL ESTER", "inchikey": "FNOBLETXVSZOGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO2/c1-4-11-8(10)6-5-7-9(2)3/h4-7H2,1-3H3", "smiles": "CCOC(=O)CCCN(C)C"}, {"compound_id": 3445241, "pref_name": "N-(4-(3-BROMOPHENYLAMINO)-3-CYANOQUINOLIN-6-YL)-4-(ISOPROPYLAMINO)BUT-2-YNAMIDE", "inchikey": "OBIFVXDRYUMTKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20BrN5O/c1-15(2)26-10-4-7-22(30)28-19-8-9-21-20(12-19)23(16(13-25)14-27-21)29-18-6-3-5-17(24)11-18/h3,5-6,8-9,11-12,14-15,26H,10H2,1-2H3,(H,27,29)(H,28,30)", "smiles": "CC(C)NCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1"}, {"compound_id": 3433105, "pref_name": "SPIRODICLOFEN", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3", "smiles": "CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)c3ccc(Cl)cc3Cl"}, {"compound_id": 3261511, "pref_name": "CODORPHONE", "inchikey": "JMPUQJQXECRLKY-MNABOLNXSA-N", "inchi": "InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16?,19-,22-,23-/m0/s1", "smiles": "CC[C@H]1CC(=O)[C@@H]2Oc3c(OC)ccc4CC5[C@H]1[C@@]2(CCN5CC6CC6)c34"}, {"compound_id": 2125184, "pref_name": "ROPIVACAINE HYDROCHLORIDE", "inchikey": "NDNSIBYYUOEUSV-RSAXXLAASA-N", "inchi": "InChI=1S/C17H26N2O.ClH/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H/t15-;/m0./s1", "smiles": "CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl"}, {"compound_id": 3241122, "pref_name": "MALONYL-GLYCITIN", "inchikey": "OWMHCYFEIJPHFB-GOZZSVHWSA-N", "smiles": "COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O"}, {"compound_id": 3227473, "pref_name": "1H-NAPHTHO[1,2-D]TRIAZOLE-6-SULFONIC ACID", "inchikey": "RTMRNNXPVGAAJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N3O3S/c14-17(15,16)9-3-1-2-7-6(9)4-5-8-10(7)12-13-11-8/h1-5H,(H,11,12,13)(H,14,15,16)", "smiles": "OS(=O)(=O)c1cccc2c1ccc1n[nH]nc21"}, {"compound_id": 3433106, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-1-(2-FLUOROPHENYL)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "ZJPYTZGQRLGXBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26F2N4O2S/c1-15-12-13-18(14-21(15)27)31(25(33)23-16(2)29-30-34-23)22(19-10-6-7-11-20(19)26)24(32)28-17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccccc3F)C(=O)c4snnc4C"}, {"compound_id": 3437810, "pref_name": "DIETHYL 2,6-DIMETHYL-4-(2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "FRPQGWQMANFPMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4O4S/c1-6-30-21(28)18-14(3)25-15(4)19(22(29)31-7-2)20(18)17-13-24-23(32-5)27(17)26-16-11-9-8-10-12-16/h8-13,20,25-26H,6-7H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OCC)C"}, {"compound_id": 3238549, "pref_name": "4-(BUTYLTHIO)-4-METHYLPENTAN-2-ONE", "inchikey": "GPORBOQNCZHDBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20OS/c1-5-6-7-12-10(3,4)8-9(2)11/h5-8H2,1-4H3", "smiles": "CCCCSC(C)(C)CC(=O)C"}, {"compound_id": 3246267, "pref_name": "2-(2,2,3-TRIMETHYLCYCLOPENT-1-YL)ETHYL ACETATE", "inchikey": "XGPBVBUAIVOKAC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h9,11H,5-8H2,1-4H3", "smiles": "O=C(OCCC1CCC(C)C1(C)C)C"}, {"compound_id": 3232074, "pref_name": "N,N'-BIS(4-HYDROXYPHENYL)THIOPEROXYDICARBAMIC ACID", "inchikey": "FIDGBUGKYTUELU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O2S4/c17-11-5-1-9(2-6-11)15-13(19)21-22-14(20)16-10-3-7-12(18)8-4-10/h1-8,17-18H,(H,15,19)(H,16,20)", "smiles": "OC1=CC=C(NC(=S)SSC(=S)NC2=CC=C(O)C=C2)C=C1"}, {"compound_id": 3209916, "pref_name": "2,2,6,6-TETRAMETHYL-4-PIPERIDONE", "inchikey": "JWUXJYZVKZKLTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3", "smiles": "CC1(C)CC(=O)CC(C)(C)N1"}, {"compound_id": 3195668, "pref_name": "4-CHLOROPHENYL SALICYLATE", "inchikey": "TUYYMOBSJNEIKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO3/c14-9-5-7-10(8-6-9)17-13(16)11-3-1-2-4-12(11)15/h1-8,15H", "smiles": "Oc1c(cccc1)C(=O)Oc1ccc(Cl)cc1"}, {"compound_id": 3261170, "pref_name": "3,3',4,4'-TETRACHLOROCARBANILIDE", "inchikey": "ZDPIZPXVHVYTOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl4N2O/c14-9-3-1-7(5-11(9)16)18-13(20)19-8-2-4-10(15)12(17)6-8/h1-6H,(H2,18,19,20)", "smiles": "ClC1=C(Cl)C=C(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C1"}, {"compound_id": 3452244, "pref_name": "(5-(4-CHLOROPHENYL)-3-(4-HYDROXY-3-METHYLPHENYL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "HFVZCBUOZYQAIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClN3O2/c1-14-12-17(4-7-21(14)27)19-13-20(15-2-5-18(23)6-3-15)26(25-19)22(28)16-8-10-24-11-9-16/h2-13,20,25,27H,1H3", "smiles": "Cc1cc(ccc1O)C2=CC(N(N2)C(=O)c3ccncc3)c4ccc(Cl)cc4"}, {"compound_id": 3214942, "pref_name": "4-HYDROXY-3-METHOXYBENZALDEHYDE", "inchikey": "MWOOGOJBHIARFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3", "smiles": "COc1cc(C=O)ccc1O"}, {"compound_id": 3248708, "pref_name": "1,9-DIMETHYLXANTHINE", "inchikey": "XKZALMBJTMJPFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3H,1-2H3,(H,9,13)", "smiles": "Cn1cnc2c1[nH]c(=O)n(C)c2=O"}, {"compound_id": 3445321, "pref_name": "2-[1-(1-HYDROXY-2-METHYLPROP-2-YLAMINO)-2-METHYLPROP-2YL]ISOINDOLE-1,3-DIONE", "inchikey": "OUODNEQDJBYSKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O3/c1-15(2,10-19)17-9-16(3,4)18-13(20)11-7-5-6-8-12(11)14(18)21/h5-8,17,19H,9-10H2,1-4H3", "smiles": "CC(C)(CO)NCC(C)(C)N1C(=O)c2ccccc2C1=O"}, {"compound_id": 3452432, "pref_name": "5-FORMYL-6-[7-(DIETHYLAMINO)-2-OXO-2H-CHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-[N-(DIMETHYLAMINOMETHINO)]SULFONAMIDE", "inchikey": "LPAWWZDYEXOMFK-WSDLNYQXSA-N", "inchi": "InChI=1S/C21H22N6O5S2/c1-5-26(6-2)14-8-7-13-9-15(19(29)32-17(13)10-14)18-16(11-28)27-20(23-18)33-21(24-27)34(30,31)22-12-25(3)4/h7-12H,5-6H2,1-4H3/b22-12+", "smiles": "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4sc(nn4c3C=O)S(=O)(=O)\\N=C\\N(C)C"}, {"compound_id": 3441265, "pref_name": "2-(4-CHLORO-2-ETHOXY-5-NITROPHENYL)-3-HYDROXY-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "ZGNKDMHHEHZNSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN2O5/c1-2-24-14-7-11(17)12(19(22)23)8-13(14)18-15(20)9-5-3-4-6-10(9)16(18)21/h7-8,15,20H,2-6H2,1H3", "smiles": "CCOc1cc(Cl)c(cc1N2C(O)C3=C(CCCC3)C2=O)[N+](=O)[O-]"}, {"compound_id": 3434875, "pref_name": "3-EXO-T-BUTYLACETOXY-1,8-CINEOLE", "inchikey": "SZFYRKRGIYVSEE-BFQNTYOBSA-N", "inchi": "InChI=1S/C16H28O3/c1-14(2,3)10-13(17)18-12-9-16(6)8-7-11(12)15(4,5)19-16/h11-12H,7-10H2,1-6H3/t11-,12+,16-/m1/s1", "smiles": "CC(C)(C)CC(=O)O[C@H]1C[C@@]2(C)CC[C@H]1C(C)(C)O2"}, {"compound_id": 3455737, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "IJWFUVNUCPYDLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22Cl2F3IN2O4/c1-22(2,12-34-3)31-21(33)19-14(5-4-6-16(19)29)20(32)30-13-7-8-17(35-10-9-18(24)25)15(11-13)23(26,27)28/h4-9,11H,10,12H2,1-3H3,(H,30,32)(H,31,33)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)c(c2)C(F)(F)F"}, {"compound_id": 3446377, "pref_name": "(E)-3-(3,4-DIMETHEOXYPHENYL)-1-(4-PIPERIDINE-1-YL-PHENYL)-PROP-2-EN-ONE", "inchikey": "MCTYIQNXSNRQAT-WUXMJOGZSA-N", "inchi": "InChI=1S/C22H25NO3/c1-25-21-13-7-17(16-22(21)26-2)6-12-20(24)18-8-10-19(11-9-18)23-14-4-3-5-15-23/h6-13,16H,3-5,14-15H2,1-2H3/b12-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)N3CCCCC3)cc1OC"}, {"compound_id": 3428680, "pref_name": "8-METHOXYFLAVONE", "inchikey": "FOXRKQWVTGRONY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-18-14-9-5-8-12-13(17)10-15(19-16(12)14)11-6-3-2-4-7-11/h2-10H,1H3", "smiles": "COc1cccc2C(=O)C=C(Oc12)c3ccccc3"}, {"compound_id": 3441125, "pref_name": "ANILOFOS", "inchikey": "KBHFYJIATZJZLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21ClNO3PS2/c1-14(2,3)16(12-8-6-11(15)7-9-12)13(17)10-22-20(21,18-4)19-5/h6-9H,10H2,1-5H3", "smiles": "COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)(C)C"}, {"compound_id": 2319520, "pref_name": "BFPET F-18", "inchikey": "QWPLCHDPESWJRN-FNNGWQQSSA-N", "inchi": "InChI=1S/C24H19FP/c25-20-16-18-24(19-17-20)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19H/q+1/i25-1", "smiles": "[18F]c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1"}, {"compound_id": 3253129, "pref_name": "METHYL (2E,6Z)-DODECA-2,6-DIENOATE", "inchikey": "IYSZVOVZPVKXIJ-OFALOCIGSA-N", "inchi": "InChI=1/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h7-8,11-12H,3-6,9-10H2,1-2H3", "smiles": "O=C(OC)C=CCCC=CCCCCC"}, {"compound_id": 3195842, "pref_name": "2-AMINO-1,4-DIHYDRO-4-OXOPTERIDINE-6-CARBOXYLIC ACID", "inchikey": "QABAUCFGPWONOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)", "smiles": "Nc1nc(=O)c2c([nH]1)ncc(n2)C(=O)O"}, {"compound_id": 3221648, "pref_name": "PROBARBITAL", "inchikey": "HHLXJTDUHFBYAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)", "smiles": "CCC1(C(C)C)C(=O)NC(=O)NC1=O"}, {"compound_id": 3454115, "pref_name": "N,N-DIETHYL-N'-TOSYLUNDECANIMIDAMIDE", "inchikey": "PUXJPBCGEJJAJH-FCQUAONHSA-N", "inchi": "InChI=1S/C22H38N2O2S/c1-5-8-9-10-11-12-13-14-15-22(24(6-2)7-3)23-27(25,26)21-18-16-20(4)17-19-21/h16-19H,5-15H2,1-4H3/b23-22-", "smiles": "CCCCCCCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(CC)CC"}, {"compound_id": 3225364, "pref_name": "PHENOL, 2-(1H-BENZIMIDAZOL-2-YL)-", "inchikey": "IOJWAAXMYYMGMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H", "smiles": "O=C1C=CC=CC1=C1Nc2ccccc2N1"}, {"compound_id": 3251391, "pref_name": "ANTHRA[2'',1'',9'':4,5,6:6'',5'',10'':4',5',6']DIISOQUINO[2,1-A:2',1'-A']DIPERIMIDINE-12,25-DIONE", "inchikey": "MDFFDZMXEZGZPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H20N4O2/c49-43-29-19-15-25-24-14-18-28-40-30(44(50)48-34-12-4-8-22-6-2-10-32(36(22)34)46-42(28)48)20-16-26(38(24)40)23-13-17-27(39(29)37(23)25)41-45-31-9-1-5-21-7-3-11-33(35(21)31)47(41)43/h1-20H", "smiles": "C1=CC2=C3C(=C1)N=C4C5=C6C(=CC=C7C6=C(C=C5)C8=CC=C9C1=C(C=CC7=C81)C1=NC5=CC=CC6=C5C(=CC=C6)N1C9=O)C(=O)N4C3=CC=C2"}, {"compound_id": 3198240, "pref_name": "N-(3-(((4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL)AMINO)CARBONYL)PHENYL)-N2-(2-METHYLPROPIONYL)-N2-OCTADECYL-L-ASPARAGINE", "inchikey": "AMBHRCZUHVVLOU-DHUJRADRSA-N", "inchi": "InChI=1S/C42H58Cl3N5O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-49(41(54)29(2)3)35(42(55)56)27-37(51)46-32-22-20-21-30(24-32)40(53)47-36-28-38(52)50(48-36)39-33(44)25-31(43)26-34(39)45/h20-22,24-26,29,35H,4-19,23,27-28H2,1-3H3,(H,46,51)(H,55,56)(H,47,48,53)/t35-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCCN(C(CC(=O)Nc1cccc(c1)C(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(Cl)cc1Cl)C(=O)O)C(=O)C(C)C"}, {"compound_id": 3207084, "pref_name": "3-(ISODECYLOXY)PROPANENITRILE", "inchikey": "XDCQMQXLBGPTHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25NO/c1-13(2)9-6-4-3-5-7-11-15-12-8-10-14/h13H,3-9,11-12H2,1-2H3", "smiles": "CC(C)CCCCCCCOCCC#N"}, {"compound_id": 3240846, "pref_name": "ETHYLTRIMETHOXYSILANE", "inchikey": "SBRXLTRZCJVAPH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H14O3Si/c1-5-9(6-2,7-3)8-4/h5H2,1-4H3", "smiles": "O(C)[Si](OC)(OC)CC"}, {"compound_id": 3442609, "pref_name": "(S)-OBENZYL-N-1-HYDROXY METHYL PROPYL CARBAMATE", "inchikey": "SBWYBQRWDXWJDV-NSHDSACASA-N", "inchi": "InChI=1S/C12H17NO3/c1-2-11(8-14)13-12(15)16-9-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,13,15)/t11-/m0/s1", "smiles": "CC[C@@H](CO)NC(=O)OCc1ccccc1"}, {"compound_id": 3429579, "pref_name": "4,5,6,7-TETRABROMO-2-(TRIFLUOROMETHYL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "AGSFSCDYZMGUGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HBr4F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17)", "smiles": "FC(F)(F)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1"}, {"compound_id": 3224805, "pref_name": "4-CHLORO-6,7,8-TRIMETHOXYQUINAZOLINE", "inchikey": "BIICRHXSGPYQOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN2O3/c1-15-7-4-6-8(13-5-14-11(6)12)10(17-3)9(7)16-2/h4-5H,1-3H3", "smiles": "COc1cc2c(ncnc2Cl)c(OC)c1OC"}, {"compound_id": 3219737, "pref_name": "6,6-DIMETHYLBICYCLO[3.1.1]HEPTANE-2-METHANETHIOL", "inchikey": "KJBPNJMAGDDRRN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18S/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3", "smiles": "SCC1CCC2CC1C2(C)C"}, {"compound_id": 3246282, "pref_name": "D-ERYTHRO-PENT-2-ULOSE", "inchikey": "ZAQJHHRNXZUBTE-NQXXGFSBSA-N", "inchi": "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2", "smiles": "O=C(CO)C(O)C(O)CO"}, {"compound_id": 3435369, "pref_name": "4-(3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPOXY)PHENYL DIMETHYLCARBAMATE", "inchikey": "DTUWNXPAQCJJGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F3NO4/c1-23(2)18(24)27-17-10-8-16(9-11-17)26-13-3-12-25-15-6-4-14(5-7-15)19(20,21)22/h4-11H,3,12-13H2,1-2H3", "smiles": "CN(C)C(=O)Oc1ccc(OCCCOc2ccc(cc2)C(F)(F)F)cc1"}, {"compound_id": 3207646, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-4-OXOCHROMEN-7-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "XCKMDTYMOHXUHG-QAKXDBDYSA-N", "inchi": "InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22?/m0/s1", "smiles": "COc1ccc(cc1O)c1cc(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3437811, "pref_name": "DIPROPYL 2,6-DIMETHYL-4-(2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "IMJVYBJTSMRHIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N4O4S/c1-6-13-32-23(30)20-16(3)27-17(4)21(24(31)33-14-7-2)22(20)19-15-26-25(34-5)29(19)28-18-11-9-8-10-12-18/h8-12,15,22,27-28H,6-7,13-14H2,1-5H3", "smiles": "CCCOC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OCCC)C"}, {"compound_id": 3256391, "pref_name": "1,4-DICHLORO-5-NITROANTHRAQUINONE", "inchikey": "MXBSQEXFJJQOCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H5Cl2NO4/c15-7-4-5-8(16)12-11(7)13(18)6-2-1-3-9(17(20)21)10(6)14(12)19/h1-5H", "smiles": "[O-][N+](=O)c1cccc2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O"}, {"compound_id": 3255493, "pref_name": "4-AMINO-1-ETHYL-2,2-DIPHENYLPENTYL ACETATE", "inchikey": "FYQILXMAOLDNOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3", "smiles": "CCC(C(CC(C)N)(c1ccccc1)c1ccccc1)OC(=O)C"}, {"compound_id": 3238640, "pref_name": "ISALSTEINE", "inchikey": "DXSXAJGKYKXYMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO6S/c1-8(12(18)15-7-11(16)17)22-14(2)20-10-6-4-3-5-9(10)13(19)21-14/h3-6,8H,7H2,1-2H3,(H,15,18)(H,16,17)", "smiles": "CC(SC1(C)OC(=O)c2ccccc2O1)C(=O)NCC(O)=O"}, {"compound_id": 3207460, "pref_name": "METHYLDICHLOROBENZENE SULFONATE", "inchikey": "LPOZFGQJZQYOBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O3S/c1-12-13(10,11)7-4-5(8)2-3-6(7)9/h2-4H,1H3", "smiles": "COS(=O)(=O)c1c(Cl)ccc(Cl)c1"}, {"compound_id": 3438532, "pref_name": "N-(2,4-DICHLOROPHENYL)-4-(1,3-DIOXOISOINDOLIN-2-YL)BUTANAMIDE", "inchikey": "OUKVASCHYDIIOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N2O3/c19-11-7-8-15(14(20)10-11)21-16(23)6-3-9-22-17(24)12-4-1-2-5-13(12)18(22)25/h1-2,4-5,7-8,10H,3,6,9H2,(H,21,23)", "smiles": "Clc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)c(Cl)c1"}, {"compound_id": 3248813, "pref_name": "DIPRAFENONE", "inchikey": "VDKMYSMWQCFYBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31NO3/c1-4-23(2,3)24-16-19(25)17-27-22-13-9-8-12-20(22)21(26)15-14-18-10-6-5-7-11-18/h5-13,19,24-25H,4,14-17H2,1-3H3", "smiles": "CCC(C)(C)NCC(O)COc1ccccc1C(=O)CCc2ccccc2"}, {"compound_id": 3123010, "pref_name": "IBCASERTIB", "inchikey": "BRKWREZNORONDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21N3O3/c1-32-18-9-12-22-25(16-18)29-14-13-26(22)33-19-10-11-20-17(15-19)5-4-6-21(20)27(31)30-24-8-3-2-7-23(24)28/h2-16H,28H2,1H3,(H,30,31)", "smiles": "COc1ccc2c(Oc3ccc4c(C(=O)Nc5ccccc5N)cccc4c3)ccnc2c1"}, {"compound_id": 3200839, "pref_name": "N-LAUROYL-L-GLUTAMIC ACID", "inchikey": "AVBJHQDHVYGQLS-AWEZNQCLSA-N", "inchi": "InChI=1S/C17H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t14-/m0/s1", "smiles": "CCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O"}, {"compound_id": 3213203, "pref_name": "DIOCTADECYL [R(R*,R*)]-TARTRATE", "inchikey": "RYGCHSSZXHQCEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C40H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-39(43)37(41)38(42)40(44)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCC)C(O)C(O)C(=O)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3455652, "pref_name": "5-(2,6-DIFLUOROPHENYL)-2-(2,3-DIMETHYL-4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "PNXLJMLPSCPCDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F5N2O2S/c1-8-9(2)13(26-17(20,21)22)7-6-12(8)24-16(25)23-15(27-24)14-10(18)4-3-5-11(14)19/h3-7H,1-2H3", "smiles": "Cc1c(C)c(ccc1OC(F)(F)F)N2SC(=NC2=O)c3c(F)cccc3F"}, {"compound_id": 3460417, "pref_name": "(S,E)-N-(4-BROMOPHENYL)-7-METHOXYTETRADEC-4-ENAMIDE", "inchikey": "XARFOLACYGCNPF-JCOOBLOPSA-N", "inchi": "InChI=1S/C21H32BrNO2/c1-3-4-5-6-8-11-20(25-2)12-9-7-10-13-21(24)23-19-16-14-18(22)15-17-19/h7,9,14-17,20H,3-6,8,10-13H2,1-2H3,(H,23,24)/b9-7+/t20-/m0/s1", "smiles": "CCCCCCC[C@@H](C\\C=C\\CCC(=O)Nc1ccc(Br)cc1)OC"}, {"compound_id": 3431624, "pref_name": "RAC-1-{3-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]PROPYL}-3',4'-DIHYDRO-2'H-SPIRO[IMIDAZOLIDINE-4,1'-NAPHTHALENE]-2,5-DIONE ", "inchikey": "OUXGCTLOLJELQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N4O3/c1-33-23-12-5-4-11-22(23)29-18-16-28(17-19-29)14-7-15-30-24(31)26(27-25(30)32)13-6-9-20-8-2-3-10-21(20)26/h2-5,8,10-12H,6-7,9,13-19H2,1H3,(H,27,32)", "smiles": "COc1ccccc1N2CCN(CCCN3C(=O)NC4(CCCc5ccccc45)C3=O)CC2"}, {"compound_id": 3240514, "pref_name": "4,4'-(PROPANE-2,2-DIYL)BIS(2-BROMOPHENOL) (DIBROMOBISPHENOL A)", "inchikey": "CKNCVRMXCLUOJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3", "smiles": "CC(C)(C1=CC(Br)=C(O)C=C1)C1=CC(Br)=C(O)C=C1"}, {"compound_id": 3250892, "pref_name": "ACETALDEHYDE", "inchikey": "IKHGUXGNUITLKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O/c1-2-3/h2H,1H3", "smiles": "CC=O"}, {"compound_id": 3247254, "pref_name": "2-HYDROXY-3-(PHOSPHONOOXY)PROPYL STEARATE", "inchikey": "LAYXSTYJRSVXIH-UHFFFAOYSA-N", "inchi": "InChI=1/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)", "smiles": "O=C(OCC(O)COP(=O)(O)O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3212922, "pref_name": "PHENOL, 4-[[(4-METHOXYPHENYL)METHYLENE]AMINO]-", "inchikey": "YONXPYGTYHMKDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c1-17-14-8-2-11(3-9-14)10-15-12-4-6-13(16)7-5-12/h2-10,16H,1H3/b15-10+", "smiles": "COc1ccc(C=Nc2ccc(O)cc2)cc1"}, {"compound_id": 3198069, "pref_name": "ETHYLDIMETHYL(9-OCTADECENYL)AMMONIUM BROMIDE", "inchikey": "BFDFJIJWIIIZJB-UHFFFAOYSA-M", "inchi": "InChI=1/C22H46N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;/h13-14H,5-12,15-22H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].C(=CCCCCCCCC[N+](C)(C)CC)CCCCCCCC"}, {"compound_id": 3260564, "pref_name": "2-PHENYLAMINOADENOSINE", "inchikey": "SCNILGOVBBRMBK-FJFSNTMWSA-N", "inchi": "InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11-,12-,15?/m1/s1", "smiles": "Nc1nc(Nc2ccccc2)nc3n(cnc13)C4O[C@H](CO)[C@@H](O)[C@H]4O"}, {"compound_id": 3244501, "pref_name": "1,3-BENZENEDICARBOXYLIC ACID, 5-(3-SULFOPROPOXY)-, 1,3-DIMETHYL ESTER, SODIUM SALT", "inchikey": "QTDJRRAARDSWEQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H16O8S/c1-19-12(14)9-6-10(13(15)20-2)8-11(7-9)21-4-3-5-22(16,17)18/h6-8H,3-5H2,1-2H3,(H,16,17,18)", "smiles": "[Na+].COC(=O)c1cc(cc(OCCCS(=O)(=O)[O-])c1)C(=O)OC"}, {"compound_id": 3442805, "pref_name": "4-(5-CHLOROBENZO[D]OXAZOL-2-YL)-2-METHOXYPHENOL", "inchikey": "ORDFZWGAKILCGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO3/c1-18-13-6-8(2-4-11(13)17)14-16-10-7-9(15)3-5-12(10)19-14/h2-7,17H,1H3", "smiles": "COc1cc(ccc1O)c2oc3ccc(Cl)cc3n2"}, {"compound_id": 3229872, "pref_name": "GLYCERYL 2-THIOGLYCOLATE", "inchikey": "OZPCOYXNWPZBFW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O4S/c6-1-4(2-7)9-5(8)3-10/h4,6-7,10H,1-3H2", "smiles": "OCC(CO)OC(=O)CS"}, {"compound_id": 3458432, "pref_name": "1-(4-PHENYLBUT-3-EN-2-YLIDENE)-(4-PHENYLTHIAZOL-2-YL)HYDRAZONE", "inchikey": "IMFXLYJNUOEQPW-JTHDKOFASA-N", "inchi": "InChI=1S/C19H17N3S/c1-15(12-13-16-8-4-2-5-9-16)21-22-19-20-18(14-23-19)17-10-6-3-7-11-17/h2-14H,1H3,(H,20,22)/b13-12+,21-15-", "smiles": "C\\C(=N\\Nc1nc(cs1)c2ccccc2)\\C=C\\c3ccccc3"}, {"compound_id": 3439469, "pref_name": "1-(4-FLUOROPHENYL)-4-[3-(4-FLUOROPHENYL)-1-PHENYL-1HPYRAZOL-4-YL]-7,7-DIMETHYL-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "CDCIUUFHDSABPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H27F2N3O2/c1-32(2)17-27-30(28(38)18-32)25(16-29(39)37(27)24-14-12-22(34)13-15-24)26-19-36(23-6-4-3-5-7-23)35-31(26)20-8-10-21(33)11-9-20/h3-15,19,25H,16-18H2,1-2H3", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C(=O)CC2c3cn(nc3c4ccc(F)cc4)c5ccccc5)c6ccc(F)cc6"}, {"compound_id": 3444507, "pref_name": "4-(3-((5-(N-ETHYL-N-PHENYLSULFAMOYL)NAPHTHALEN-1-YL)(PHENYL)AMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "NGUOWROMXRQFHN-ZNTNEXAZSA-N", "inchi": "InChI=1S/C37H32N2O7S/c1-4-38(29-13-7-5-8-14-29)47(43,44)36-20-12-17-31-32(36)18-11-19-33(31)39(30-15-9-6-10-16-30)37(42)24-22-28-21-23-34(45-26(2)40)35(25-28)46-27(3)41/h5-25H,4H2,1-3H3/b24-22+", "smiles": "CCN(c1ccccc1)S(=O)(=O)c2cccc3c(cccc23)N(C(=O)\\C=C\\c4ccc(OC(=O)C)c(OC(=O)C)c4)c5ccccc5"}, {"compound_id": 3253189, "pref_name": "DEXETIMIDE", "inchikey": "LQQIVYSCPWCSSD-QHCPKHFHSA-N", "inchi": "InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m0/s1", "smiles": "O=C1CC[C@](C2CCN(Cc3ccccc3)CC2)(C(=O)N1)c1ccccc1"}, {"compound_id": 3212600, "pref_name": "CALCIUM D-SACCHARATE TETRAHYDRATE", "inchikey": "DSLZVSRJTYRBFB-GNSDDBTRSA-N", "inchi": "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4+", "smiles": "O.O.O.O.[Ca++].O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O"}, {"compound_id": 3426750, "pref_name": "2-(4-CHLORO-PHENYL)-CHROMEN-4-ONE ", "inchikey": "BUEVXCMRYKDSMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H", "smiles": "Clc1ccc(cc1)C2=CC(=O)c3ccccc3O2"}, {"compound_id": 3434057, "pref_name": "(E)-1-METHOXY-1-OXOPENT-2-EN-3-YL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE", "inchikey": "XEGSMMJTRPUUDQ-ZRDIBKRKSA-N", "inchi": "InChI=1S/C20H15ClF3NO7/c1-3-12(10-18(26)30-2)32-19(27)14-9-13(5-6-16(14)25(28)29)31-17-7-4-11(8-15(17)21)20(22,23)24/h4-10H,3H2,1-2H3/b12-10+", "smiles": "CC\\C(=C/C(=O)OC)\\OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3426579, "pref_name": "3-((6-(DIMETHYLAMINO)-9H-PURIN-9-YL)METHYL)PHENYL PIVALATE ", "inchikey": "JRIVCRNBEGQLHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O2/c1-19(2,3)18(25)26-14-8-6-7-13(9-14)10-24-12-22-15-16(23(4)5)20-11-21-17(15)24/h6-9,11-12H,10H2,1-5H3", "smiles": "CN(C)c1ncnc2c1ncn2Cc3cccc(OC(=O)C(C)(C)C)c3"}, {"compound_id": 3217533, "pref_name": "8-(TERT-BUTYL)-1,2,3,4-TETRAHYDROQUINOLINE", "inchikey": "FTAFKJQTGWHYTC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11/h4,6,8,14H,5,7,9H2,1-3H3", "smiles": "C=1C=C2C(NCCC2)=C(C1)C(C)(C)C"}, {"compound_id": 3256264, "pref_name": "2-BUTENOIC ACID, 3-METHYL-, PHENYLMETHYL ESTER", "inchikey": "WRUBNJSGJHOHJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3", "smiles": "CC(=CC(=O)OCc1ccccc1)C"}, {"compound_id": 3449498, "pref_name": "(+)-(R)-1-(2-IODOPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "XLJUHMBECDECGX-LLVKDONJSA-N", "inchi": "InChI=1S/C15H15IN2O/c1-11(12-7-3-2-4-8-12)17-15(19)18-14-10-6-5-9-13(14)16/h2-11H,1H3,(H2,17,18,19)/t11-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccccc1I)c2ccccc2"}, {"compound_id": 2319668, "pref_name": "ORGANON", "inchikey": "HDTXDTWVQLQAMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H35N3O3/c1-18(2)24(32-25-17-21(31-4)10-9-19(25)3)13-16-28-14-11-20(12-15-28)29-23-8-6-5-7-22(23)27-26(29)30/h5-10,17-18,20,24H,11-16H2,1-4H3,(H,27,30)", "smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1"}, {"compound_id": 3249042, "pref_name": "N,N-DIMETHYLPENTADECYLAMINE", "inchikey": "SNHHYQWNNZIBLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h4-17H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCN(C)C"}, {"compound_id": 3457090, "pref_name": "2-(4-CHLOROPHENYL)-2-CYANO-1,3-DITHIAN-5-YL 4-CHLOROPHENYLCARBAMATE", "inchikey": "NPKVKCVWACTRTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N2O2S2/c19-13-3-1-12(2-4-13)18(11-21)25-9-16(10-26-18)24-17(23)22-15-7-5-14(20)6-8-15/h1-8,16H,9-10H2,(H,22,23)", "smiles": "Clc1ccc(NC(=O)OC2CSC(SC2)(C#N)c3ccc(Cl)cc3)cc1"}, {"compound_id": 3435907, "pref_name": "RAC-5,6-DIHYDRO-4-HYDROXY-6-PHENYL-3-(PHENYLTHIO)-6-((PHENYLTHIO)METHYL)PYRAN-2-ONE", "inchikey": "OLBDFXOVELREJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20O3S2/c25-21-16-24(18-10-4-1-5-11-18,17-28-19-12-6-2-7-13-19)27-23(26)22(21)29-20-14-8-3-9-15-20/h1-15,25H,16-17H2", "smiles": "OC1=C(Sc2ccccc2)C(=O)OC(CSc3ccccc3)(C1)c4ccccc4"}, {"compound_id": 3223709, "pref_name": "5,5-DIMETHYL-2-[(4-METHYL-3-NITROPHENYL)AZO]CYCLOHEXANE-1,3-DIONE", "inchikey": "HZEHEXLYQVLMSV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17N3O4/c1-9-4-5-10(6-11(9)18(21)22)16-17-14-12(19)7-15(2,3)8-13(14)20/h4-6,14H,7-8H2,1-3H3", "smiles": "O=C1CC(C)(C)CC(=O)C1N=NC2=CC=C(C(=C2)[N+](=O)[O-])C"}, {"compound_id": 3241974, "pref_name": "4,4'-BIS(CHLOROMETHYL)-1,1'-BIPHENYL", "inchikey": "INZDTEICWPZYJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12Cl2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9-10H2", "smiles": "ClCc1ccc(cc1)c1ccc(CCl)cc1"}, {"compound_id": 3245812, "pref_name": "4,6-DIHYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "FBYMBFPXCCVIRA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8O5S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,11-12H,(H,13,14,15)", "smiles": "O=S(=O)(O)C1=CC(O)=C2C=C(O)C=CC2=C1"}, {"compound_id": 3208844, "pref_name": "N-BUTYLPHOSPHOROTHIOIC TRIAMIDE", "inchikey": "HEPPIYNOUFWEPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H14N3PS/c1-2-3-4-7-8(5,6)9/h2-4H2,1H3,(H5,5,6,7,9)", "smiles": "CCCCNP(=S)(N)N"}, {"compound_id": 3453244, "pref_name": "(Z)-2-(4'-CHLOROPHENYL)-1-(4-HYDROXYPHENYL)ETHENE", "inchikey": "MYQBBEYFTBZYRE-UPHRSURJSA-N", "inchi": "InChI=1S/C14H11ClO/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,16H/b2-1-", "smiles": "Oc1ccc(\\C=C/c2ccc(Cl)cc2)cc1"}, {"compound_id": 3203692, "pref_name": "6-HYDROXYDOLASETRON", "inchikey": "ZMHGUJOFLCUYPP-HGBKZWNCSA-N", "inchi": "InChI=1S/C19H22N2O4/c22-13-1-2-15-16(8-20-17(15)7-13)19(24)25-14-5-11-3-10-4-12(6-14)21(11)9-18(10)23/h1-2,7-8,10-12,14,18,20,22-23H,3-6,9H2/t10?,11-,12+,14?,18-/m1/s1", "smiles": "c1cc2c(c[nH]c2cc1O)C(=O)OC1C[C@H]2CC3C[C@@H](C1)N2C[C@H]3O"}, {"compound_id": 3213545, "pref_name": "GLYBENCLAMIDE", "inchikey": "ZNNLBTZKUZBEKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)", "smiles": "COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1"}, {"compound_id": 3219659, "pref_name": "SODIUM (Z)-N-METHYL-N-9-OCTADECENYLAMINOACETATE", "inchikey": "CRUUTKINBOXHMH-UHFFFAOYSA-M", "inchi": "InChI=1/C21H41NO2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21(23)24;/h10-11H,3-9,12-20H2,1-2H3,(H,23,24);/q;+1/p-1", "smiles": "CCCCCCCCC=CCCCCCCCCN(C)CC(=O)O[Na]"}, {"compound_id": 3245214, "pref_name": "4-PROPYLPHENYL TRANS-4-(4-PROPYLCYCLOHEXYL)BENZOATE", "inchikey": "TVAPGSSMRUFIFN-UHFFFAOYSA-N", "inchi": "InChI=1/C25H32O2/c1-3-5-19-7-11-21(12-8-19)22-13-15-23(16-14-22)25(26)27-24-17-9-20(6-4-2)10-18-24/h9-10,13-19,21H,3-8,11-12H2,1-2H3", "smiles": "O=C(OC1=CC=C(C=C1)CCC)C2=CC=C(C=C2)C3CCC(CCC)CC3"}, {"compound_id": 3456168, "pref_name": "1-METHYL-N-(PYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "QMVLRWRUDSERPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9F3N4O/c1-18-6-7(9(17-18)11(12,13)14)10(19)16-8-4-2-3-5-15-8/h2-6H,1H3,(H,15,16,19)", "smiles": "Cn1cc(C(=O)Nc2ccccn2)c(n1)C(F)(F)F"}, {"compound_id": 3213766, "pref_name": "BENZO[B]THIOPHEN-3(2H)-ONE, 6-METHYL-2-(3-OXOBENZO[B]THIEN-2(3H)-YLIDENE)-", "inchikey": "GWJBKRMAUGITRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10O2S2/c1-9-6-7-11-13(8-9)21-17(15(11)19)16-14(18)10-4-2-3-5-12(10)20-16/h2-8H,1H3/b17-16-", "smiles": "Cc1cc2c(cc1)C(=O)/C(=C1/Sc3c(cccc3)C1=O)/S2"}, {"compound_id": 3212098, "pref_name": "FUSAFUNGINE", "inchikey": "MIZMDSVSLSIMSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3", "smiles": "CC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C1=O)C(C)C)C(C)C"}, {"compound_id": 2321248, "pref_name": "CGM-097", "inchikey": "CLRSLRWKONPSRQ-IIPSPAQQSA-N", "inchi": "InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26-,31-,38-/m0/s1", "smiles": "COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2"}, {"compound_id": 3216338, "pref_name": "SUMILIZER GA 80", "inchikey": "CGRTZESQZZGAAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H64O10/c1-27-17-29(19-31(35(27)46)39(3,4)5)13-15-33(44)48-21-41(9,10)37-50-23-43(24-51-37)25-52-38(53-26-43)42(11,12)22-49-34(45)16-14-30-18-28(2)36(47)32(20-30)40(6,7)8/h17-20,37-38,46-47H,13-16,21-26H2,1-12H3/t37-,38-,43-/m1/s1", "smiles": "CC1=CC(CCC(=O)OCC(C)(C)C2OCC3(CO2)COC(OC3)C(C)(C)COC(=O)CCC2=CC(=C(O)C(C)=C2)C(C)(C)C)=CC(=C1O)C(C)(C)C"}, {"compound_id": 3214641, "pref_name": "1-HEXENE, 6-CHLORO-", "inchikey": "BLMIXWDJHNJWDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11Cl/c1-2-3-4-5-6-7/h2H,1,3-6H2", "smiles": "ClCCCCC=C"}, {"compound_id": 3223545, "pref_name": "P-(2-PHENYLHYDRAZINO)PHENYL P-TOLUENESULPHONATE", "inchikey": "GFQNWHFXWSIYSS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N2O3S/c1-15-7-13-19(14-8-15)25(22,23)24-18-11-9-17(10-12-18)21-20-16-5-3-2-4-6-16/h2-14,20-21H,1H3", "smiles": "O=S(=O)(OC1=CC=C(C=C1)NNC=2C=CC=CC2)C3=CC=C(C=C3)C"}, {"compound_id": 2320100, "pref_name": "LITRONESIB", "inchikey": "YVAFBXLHPINSIK-QHCPKHFHSA-N", "inchi": "InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1", "smiles": "CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C"}, {"compound_id": 3209283, "pref_name": "2-((4,6-DIAMINO-1,3,5-TRIAZIN-2-YL)OXY)ETHANOL", "inchikey": "NNGSAOWVXUXCDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N5O2/c6-3-8-4(7)10-5(9-3)12-2-1-11/h11H,1-2H2,(H4,6,7,8,9,10)", "smiles": "Nc1nc(OCCO)nc(N)n1"}, {"compound_id": 3427490, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-ONE ", "inchikey": "ADWTYURAFSWNSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)", "smiles": "Clc1ccc(CN2CCNC2=O)cn1"}, {"compound_id": 3207429, "pref_name": "FORMPARANATE", "inchikey": "NPCUJHYOBSHUJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N3O2/c1-9-7-10(17-12(16)13-2)5-6-11(9)14-8-15(3)4/h5-8H,1-4H3,(H,13,16)", "smiles": "[Cl-].CNC(=O)OC1=CC=C(N=C[NH+](C)C)C(C)=C1;[Cl-].CNC(=O)Oc1ccc(N=C[NH+](C)C)c(C)c1"}, {"compound_id": 3261633, "pref_name": "N-(2-(4-CHLOROPHENYL)-1,1-DIMETHYLETHYL)ACETAMIDE", "inchikey": "XJPIYPCUNZKJSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClNO/c1-9(15)14-12(2,3)8-10-4-6-11(13)7-5-10/h4-7H,8H2,1-3H3,(H,14,15)", "smiles": "CC(=O)NC(C)(C)Cc1ccc(Cl)cc1"}, {"compound_id": 3207660, "pref_name": "ALPHA-ELEOSTEARIC ACID", "inchikey": "CUXYLFPMQMFGPL-WPOADVJFSA-N", "inchi": "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-", "smiles": "CCCCC=CC=CC=CCCCCCCCC(=O)O"}, {"compound_id": 3257908, "pref_name": "2,3,4-TRIHYDROXYBENZALDEHYDE", "inchikey": "CRPNQSVBEWWHIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H", "smiles": "Oc1c(O)c(O)c(C=O)cc1"}, {"compound_id": 3232916, "pref_name": "5-OXO-1-PHENYL-2-THIOXOIMIDAZOLIDINE-4-ACETIC ACID", "inchikey": "NFUCNAREVSTFNC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10N2O3S/c14-9(15)6-8-10(16)13(11(17)12-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,17)(H,14,15)", "smiles": "O=C(O)CC1NC(=S)N(C=2C=CC=CC2)C1=O"}, {"compound_id": 3450070, "pref_name": "5-[[4-(3,4,5-TRIMETHOXYBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "BDRNFPNKRLQTJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O6S/c1-25-15-9-12(10-16(26-2)17(15)27-3)19(24)28-13-6-4-11(5-7-13)8-14-18(23)22-20(29)21-14/h4-7,9-10,14H,8H2,1-3H3,(H2,21,22,23,29)", "smiles": "COc1cc(cc(OC)c1OC)C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3441336, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(2,4,5-TRIFLUORO-3-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "ZTNZEKHLRRXQDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClF3N4O4/c1-18(2,3)26-17(27)12(19)10(6-23-26)29-7-11-24-25-16(30-11)8-5-9(20)14(22)15(28-4)13(8)21/h5-6H,7H2,1-4H3", "smiles": "COc1c(F)c(F)cc(c1F)c2oc(COC3=C(Cl)C(=O)N(N=C3)C(C)(C)C)nn2"}, {"compound_id": 3261843, "pref_name": "5-CHLORO-3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDENE", "inchikey": "BVIVIHDQFQUFSV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13Cl/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h1,3,6-10H,2,4-5H2", "smiles": "ClC1CC2CC1C3C=CCC32"}, {"compound_id": 3212967, "pref_name": "1,3-BENZENEDIAMINE", "inchikey": "WZCQRUWWHSTZEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2", "smiles": "Nc1cccc(N)c1"}, {"compound_id": 3193828, "pref_name": "2-METHYLTETRAHYDROFURAN", "inchikey": "JWUJQDFVADABEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3", "smiles": "CC1CCCO1"}, {"compound_id": 3223765, "pref_name": "(3,4-DIAMINOPHENYL) (2-THIENYL) KETONE", "inchikey": "OVVRQDDFAJNUGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2OS/c12-8-4-3-7(6-9(8)13)11(14)10-2-1-5-15-10/h1-6H,12-13H2", "smiles": "Nc1ccc(cc1N)C(=O)c1cccs1"}, {"compound_id": 3245343, "pref_name": "2,5-CYCLOHEXADIEN-1-ONE, 2-CHLORO-4-[[4-(DIETHYLAMINO)-2-METHYLPHENYL]IMINO]-", "inchikey": "NYHORWIVCVFYFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2O/c1-4-20(5-2)14-7-8-16(12(3)10-14)19-13-6-9-17(21)15(18)11-13/h6-11H,4-5H2,1-3H3/b19-13-", "smiles": "CCN(CC)c1cc(C)c(cc1)N=C1C=CC(=O)C(=C1)Cl"}, {"compound_id": 3457740, "pref_name": "2-(1-((5-(3,5-DI-TERT-BUTYLPHENYL)-1,3,4-OXADIAZOL-2-YL)METHYL)PIPERIDIN-4-YL)2H-BENZO[D][1,2,3]TRIAZOLE", "inchikey": "IPDZOKYMYIRBEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H36N6O/c1-27(2,3)20-15-19(16-21(17-20)28(4,5)6)26-30-29-25(35-26)18-33-13-11-22(12-14-33)34-31-23-9-7-8-10-24(23)32-34/h7-10,15-17,22H,11-14,18H2,1-6H3", "smiles": "CC(C)(C)c1cc(cc(c1)C(C)(C)C)c2oc(CN3CCC(CC3)n4nc5ccccc5n4)nn2"}, {"compound_id": 3445761, "pref_name": "5'-AMINO-4-METHYL-4''-METHYL-1,1':3',1''-TERPHENYL", "inchikey": "ZOGLTDWYRCOCLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N/c1-14-3-7-16(8-4-14)18-11-19(13-20(21)12-18)17-9-5-15(2)6-10-17/h3-13H,21H2,1-2H3", "smiles": "Cc1ccc(cc1)c2cc(N)cc(c2)c3ccc(C)cc3"}, {"compound_id": 3259310, "pref_name": "2,2-DIMETHYL-3-OXOPROPYL ISOBUTYRATE", "inchikey": "APOPEBBNNFTQET-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-7(2)8(11)12-6-9(3,4)5-10/h5,7H,6H2,1-4H3", "smiles": "CC(C)C(=O)OCC(C)(C)C=O"}, {"compound_id": 3253490, "pref_name": "BREVICOMIN", "inchikey": "YONXEBYXWVCXIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-3-7-8-5-4-6-9(2,10-7)11-8/h7-8H,3-6H2,1-2H3", "smiles": "CCC1OC2(C)CCCC1O2"}, {"compound_id": 3450325, "pref_name": "N-(BIPHENYL-2-YL)-4-CHLORO-2-METHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "KDJZCHPEQKWJTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2OS/c1-11-19-16(18)15(22-11)17(21)20-14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-10H,1H3,(H,20,21)", "smiles": "Cc1nc(Cl)c(s1)C(=O)Nc2ccccc2c3ccccc3"}, {"compound_id": 3207085, "pref_name": "N-CYCLOHEXYL-N'-PHENYL-4-PHENYLENEDIAMINE", "inchikey": "ZRMMVODKVLXCBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2", "smiles": "C1CCC(CC1)Nc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3447934, "pref_name": "4-CHLORO-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1,3-DIMETHYL-N-PROPIONYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "XMZWZQLZWDRPTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30ClN3O4/c1-6-19(27)26(22(28)21-20(23)16(4)24-25(21)5)11-13-30-18-9-8-17(14-15(18)3)10-12-29-7-2/h8-9,14H,6-7,10-13H2,1-5H3", "smiles": "CCOCCc1ccc(OCCN(C(=O)CC)C(=O)c2c(Cl)c(C)nn2C)c(C)c1"}, {"compound_id": 3219054, "pref_name": "ETHYL 4-ETHOXY-3-METHOXYPHENYLACETATE", "inchikey": "DQCZXRSORTVWEK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O4/c1-4-16-11-7-6-10(8-12(11)15-3)9-13(14)17-5-2/h6-8H,4-5,9H2,1-3H3", "smiles": "O=C(OCC)CC1=CC=C(OCC)C(OC)=C1"}, {"compound_id": 3451353, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N'-(1-(4-CHLOROPHENYL)ETHYLIDENE)PROPANEHYDRAZIDE", "inchikey": "FKBPWCXRQXNWLI-AFPJDJCSSA-N", "inchi": "InChI=1S/C17H14Cl4N2O2/c1-9(11-3-5-12(18)6-4-11)22-23-17(24)10(2)25-16-8-14(20)13(19)7-15(16)21/h3-8,10H,1-2H3,(H,23,24)/b22-9-", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)N\\N=C(\\C)/c2ccc(Cl)cc2"}, {"compound_id": 3259820, "pref_name": "1-PROPANONE, 1-(4-METHOXYPHENYL)-", "inchikey": "ZJVAWPKTWVFKHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3", "smiles": "CCC(=O)c1ccc(OC)cc1"}, {"compound_id": 3213052, "pref_name": "BENZOTRIPT", "inchikey": "QJERBBQXOMUURJ-INIZCTEOSA-N", "inchi": "InChI=1/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)", "smiles": "OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c3ccc(Cl)cc3"}, {"compound_id": 3458979, "pref_name": "5'-[1'-METHOXY-6H, 7H-INDOLO[2,3-C]ISOQUINOLIN-5-ONE-6-YL]-1',3',4'-OXIDIAZOLE-2'-THIONE", "inchikey": "HBHYNSPQYRNENH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12N4O4S/c1-26-9-6-7-13-12(8-9)14-10-4-2-3-5-11(10)17(24)23(15(14)20-13)18(25)16-21-22-19(28)27-16/h2-8,20H,1H3,(H,22,28)", "smiles": "COc1ccc2[nH]c3N(C(=O)C4=NNC(=S)O4)C(=O)c5ccccc5c3c2c1"}, {"compound_id": 3216614, "pref_name": "CYCLOHEXANONE, 2-METHYL-5-(1-METHYLETHYL)-", "inchikey": "GCRTVIUGJCJVDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h7-9H,4-6H2,1-3H3", "smiles": "CC(C)C1CCC(C)C(=O)C1"}, {"compound_id": 3194070, "pref_name": "DINONYLDIPHENYLAMINE", "inchikey": "NBJDNCGUUVZUIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H47N/c1-3-5-7-9-11-13-15-19-27-21-17-23-29(25-27)31-30-24-18-22-28(26-30)20-16-14-12-10-8-6-4-2/h17-18,21-26,31H,3-16,19-20H2,1-2H3", "smiles": "CCCCCCCCCc1cccc(Nc2cccc(CCCCCCCCC)c2)c1"}, {"compound_id": 3223393, "pref_name": "AZULENO(4,5-B)FURAN-2,7-DIONE, 3,3A,4,5,9A,9B-HEXAHYDRO-9-(HYDROXYMETHYL)-6-METHYL-3-METHYLENE-, (3AS-(3AALPHA,9AALPHA,9BBETA))-", "inchikey": "NIYXMGSLECQTQT-BPNCWPANSA-N", "inchi": "InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1", "smiles": "CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC1)C(CO)=CC2=O"}, {"compound_id": 3442313, "pref_name": "12-(2-METHOXY-PHENYL)-9,9-DIMETHYL-8,9,10,12-TETRAHYDROBENZO[A]XANTHENE-11-THIONE", "inchikey": "SAUIQPVVLLPZLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24O2S/c1-26(2)14-21-25(22(29)15-26)24(18-10-6-7-11-19(18)27-3)23-17-9-5-4-8-16(17)12-13-20(23)28-21/h4-13,24H,14-15H2,1-3H3", "smiles": "COc1ccccc1C2C3=C(CC(C)(C)CC3=S)Oc4ccc5ccccc5c24"}, {"compound_id": 3231177, "pref_name": "N-ACETYL-L-ASPARTYL-L-GLUTAMIC ACID", "inchikey": "GUCKKCMJTSNWCU-BQBZGAKWSA-N", "inchi": "InChI=1S/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1", "smiles": "CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O"}, {"compound_id": 3460031, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-7-(4,5-DIHYDROOXAZOL-2-YL)-1,4A,6A-TRIMETHYLTETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-2(3H)-ONE", "inchikey": "MCQUWTXHJRSZGA-FEPXJFPZSA-N", "inchi": "InChI=1S/C22H34N2O2/c1-21-10-8-16-14(15(21)5-6-17(21)20-23-12-13-26-20)4-7-18-22(16,2)11-9-19(25)24(18)3/h14-18H,4-13H2,1-3H3/t14-,15-,16-,17+,18+,21-,22+/m0/s1", "smiles": "CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C5=NCCO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O"}, {"compound_id": 3453617, "pref_name": "ALPHA-NAPHTHYLACETATE", "inchikey": "VGKONPUVOVVNSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3", "smiles": "CC(=O)Oc1cccc2ccccc12"}, {"compound_id": 3221451, "pref_name": "(3BETA,5BETA)-3-((2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-5,19-(ISOPROPYLIDENEBIS(OXY))CARD-20(22)-ENOLIDE", "inchikey": "MNWYUTSRDLJKPG-ZHUXBUKFSA-N", "inchi": "InChI=1S/C32H48O9/c1-18-27(35)24(33)14-26(39-18)40-20-5-10-30-17-38-28(2,3)41-31(30,15-20)11-7-23-22(30)6-9-29(4)21(8-12-32(23,29)36)19-13-25(34)37-16-19/h13,18,20-24,26-27,33,35-36H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23+,24+,26+,27+,29-,30-,31-,32+/m1/s1", "smiles": "CC1OC(CC(O)C1O)OC1CCC23COC(C)(C)OC2(CCC2C3CCC3(C)C(CCC23O)C2=CC(=O)OC2)C1"}, {"compound_id": 3200559, "pref_name": "1-[(5,8-DIHYDRO-1-NAPHTHYL)OXY]-3-(ISOPROPYLAMINO)PROPAN-2-OL", "inchikey": "MMODIROKOSLUHP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H23NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-5,7,9,12,14,17-18H,6,8,10-11H2,1-2H3", "smiles": "OC(COC1=CC=CC2=C1CC=CC2)CNC(C)C"}, {"compound_id": 3195082, "pref_name": "DODECANAMIDE, N-[3-[BIS(2-HYDROXYETHYL)AMINO]PROPYL]-", "inchikey": "OQRZKRYPYZNLFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H40N2O3/c1-2-3-4-5-6-7-8-9-10-12-19(24)20-13-11-14-21(15-17-22)16-18-23/h22-23H,2-18H2,1H3,(H,20,24)", "smiles": "CCCCCCCCCCCC(=O)NCCCN(CCO)CCO"}, {"compound_id": 3198490, "pref_name": "L-PROLINE", "inchikey": "ONIBWKKTOPOVIA-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1", "smiles": "OC(=O)[C@@H]1CCCN1"}, {"compound_id": 3240136, "pref_name": "2-(2-FURYL)-4-METHYL-1,3-DIOXOLANE", "inchikey": "YYYNPYRBPLTQJC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O3/c1-6-5-10-8(11-6)7-3-2-4-9-7/h2-4,6,8H,5H2,1H3", "smiles": "O1C=CC=C1C2OCC(O2)C"}, {"compound_id": 3227328, "pref_name": "PYRIDO(2,3-B)PYRAZINE", "inchikey": "YEYHFKBVNARCNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3/c1-2-6-7(9-3-1)10-5-4-8-6/h1-5H", "smiles": "c1cc2nccnc2nc1"}, {"compound_id": 3211608, "pref_name": "PYRIDOXINE TRIPALMITATE", "inchikey": "UDRYFKCHZFVZGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H101NO6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-53(58)61-48-51-47-57-50(4)56(63-55(60)46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)52(51)49-62-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h47H,5-46,48-49H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCc1cnc(C)c(OC(=O)CCCCCCCCCCCCCCC)c1COC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3194238, "pref_name": "6:2 FLUOROTELOMER ACRYLATE", "inchikey": "VPKQPPJQTZJZDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7F13O2/c1-2-5(25)26-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-4H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C"}, {"compound_id": 2321904, "pref_name": "LEXIBULIN", "inchikey": "MTJHLONVHHPNSI-IBGZPJMESA-N", "inchi": "InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1", "smiles": "CCC[C@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1"}, {"compound_id": 3256634, "pref_name": "5-CHLORO-1-PHENYLPENTAN-1-ONE", "inchikey": "HTQNQSPMTCJERU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO/c12-9-5-4-8-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2", "smiles": "ClCCCCC(=O)c1ccccc1"}, {"compound_id": 3256115, "pref_name": "(Z)-3-HEXEN-1-OL", "inchikey": "UFLHIIWVXFIJGU-ARJAWSKDSA-N", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-", "smiles": "CCC=C/CCO"}, {"compound_id": 3209817, "pref_name": "4,4',4''-(NITRILOTRIS(METHYLENE))TRIS(2,6-BIS(1,1-DIMETHYLETHYL)PHENOL)", "inchikey": "BOQNWBDBDUWBMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H69NO3/c1-40(2,3)31-19-28(20-32(37(31)47)41(4,5)6)25-46(26-29-21-33(42(7,8)9)38(48)34(22-29)43(10,11)12)27-30-23-35(44(13,14)15)39(49)36(24-30)45(16,17)18/h19-24,47-49H,25-27H2,1-18H3", "smiles": "CC(C)(C)c1cc(CN(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C"}, {"compound_id": 3219063, "pref_name": "2-BROMO-1-(3,5-DIHYDROXYPHENYL)ETHANONE", "inchikey": "WUXKAYZEXYAYIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO3/c9-4-8(12)5-1-6(10)3-7(11)2-5/h1-3,10-11H,4H2", "smiles": "Oc1cc(O)cc(c1)C(=O)CBr"}, {"compound_id": 3215581, "pref_name": "BULBISPERMINE", "inchikey": "KWAOMPWGIIXDPH-MVWHLILJSA-N", "inchi": "InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16-/m0/s1", "smiles": "O[C@H]1CN2CC3=CC4=C(OCO4)C=C3[C@]11C=C[C@H](O)C[C@H]21"}, {"compound_id": 3248330, "pref_name": "1-(4,4,5,5,6,6,7,7,8,8,9,9,9-TRIDECAFLUORONONYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "XCBJTYHAGWXMIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F13NO2/c14-8(15,4-1-5-27-6(28)2-3-7(27)29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-3H,1,4-5H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN1C(=O)C=CC1=O"}, {"compound_id": 3459419, "pref_name": "(5Z)-5-(2-OXOINDOLIN-3-YLIDENE)-2-(THIAZOL-2-YLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "YYXLTGXTJQTRSP-XFFZJAGNSA-N", "inchi": "InChI=1S/C15H10N4O2S2/c20-12-9(8-3-1-2-4-10(8)17-12)7-11-13(21)18-15(23-11)19-14-16-5-6-22-14/h1-7,9H,(H,17,20)(H,16,18,19,21)/b11-7-", "smiles": "O=C1Nc2ccccc2C1\\C=C\\3/S\\C(=N\\c4nccs4)\\NC3=O"}, {"compound_id": 3215160, "pref_name": "HEPTACARBOXYLIC PORPHYRIN", "inchikey": "COSSFDPRQXSPBP-CLTSGXQSSA-N", "inchi": "InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-27-20(4-8-35(48)49)23(11-38(54)55)31(42-27)16-29-21(5-9-36(50)51)24(12-39(56)57)32(43-29)15-28-19(3-7-34(46)47)22(10-37(52)53)30(41-28)13-25(17)40-26/h13-16,42-43H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13?,26-14-,27-14?,28-15?,29-16-,30-13-,31-16?,32-15-", "smiles": "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O"}, {"compound_id": 3445843, "pref_name": "1-(2,4-DIMETHOXYPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)UREA", "inchikey": "BJBDTKARGYZYGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O3S/c1-25-13-8-9-15(16(11-13)26-2)21-19(24)23-20-22-18-14-6-4-3-5-12(14)7-10-17(18)27-20/h3-11H,1-2H3,(H2,21,22,23,24)", "smiles": "COc1ccc(NC(=O)Nc2nc3c(ccc4ccccc34)s2)c(OC)c1"}, {"compound_id": 3446959, "pref_name": "(+/-)-O-ANTI-1-BENZYLOXY-2-N-PENTYL-2,3-EPOXYCYCLOPENTANE", "inchikey": "PQLYTLPNGITARJ-ZACQAIPSSA-N", "inchi": "InChI=1S/C17H24O2/c1-2-3-7-12-17-15(10-11-16(17)19-17)18-13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,2-3,7,10-13H2,1H3/t15-,16-,17+/m1/s1", "smiles": "CCCCC[C@@]12O[C@@H]1CC[C@H]2OCc3ccccc3"}, {"compound_id": 2324388, "pref_name": "PRAZIQUANTEL", "inchikey": "FSVJFNAIGNNGKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2", "smiles": "O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1"}, {"compound_id": 3250132, "pref_name": "DIAMINOPROPANOL TETRAACETIC ACID", "inchikey": "WYMDDFRYORANCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)", "smiles": "OC(CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O"}, {"compound_id": 3204234, "pref_name": "3-(TRIFLUOROMETHOXY)ANILINE", "inchikey": "SADHVOSOZBAAGL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F3NO/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2", "smiles": "FC(F)(F)OC1=CC=CC(N)=C1"}, {"compound_id": 3213102, "pref_name": "TRISODIUM 5-[[3-[(2-BROMO-1-OXOALLYL)AMINO]BENZOYL]AMINO]-3-[[5-[(2-BROMO-1-OXOALLYL)AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "GPTGXGSVAYWNAM-UHFFFAOYSA-K", "inchi": "InChI=1/C29H21Br2N5O13S3.3Na/c1-13(30)27(38)32-17-5-3-4-15(8-17)29(40)34-21-12-19(50(41,42)43)9-16-10-23(52(47,48)49)25(26(37)24(16)21)36-35-20-11-18(33-28(39)14(2)31)6-7-22(20)51(44,45)46;;;/h3-12,37H,1-2H2,(H,32,38)(H,33,39)(H,34,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=CC(=C1)C(=O)NC2=CC(=CC3=CC(=C(N=NC4=CC(=CC=C4S(=O)(=O)[O-])NC(=O)C(Br)=C)C(O)=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])C(Br)=C"}, {"compound_id": 3249241, "pref_name": "4-FLUORO-2-NITROBENZOIC ACID", "inchikey": "YLUCXHMYRQUERW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4FNO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)", "smiles": "O=C(O)C1=CC=C(F)C=C1[N+](=O)[O-]"}, {"compound_id": 3237577, "pref_name": "PROPANOIC ACID, 4-METHYLPHENYL ESTER", "inchikey": "YFHVPIIQKCJXMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-10(11)12-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3", "smiles": "CCC(=O)Oc1ccc(C)cc1"}, {"compound_id": 3436566, "pref_name": "ETHYL N-[3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL]-L-PHENYLALANINATE", "inchikey": "UBAJJYRYZDQMPI-GFBZKKKVSA-N", "inchi": "InChI=1S/C20H21NO4/c1-2-25-20(24)18(14-16-6-4-3-5-7-16)21-19(23)13-10-15-8-11-17(22)12-9-15/h3-13,18,22H,2,14H2,1H3,(H,21,23)/b13-10-/t18-/m0/s1", "smiles": "CCOC(=O)[C@H](Cc1ccccc1)NC(=O)\\C=C/c2ccc(O)cc2"}, {"compound_id": 3436420, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-P-TOLYL-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "UHBYWTXOUSTTSQ-IBGZPJMESA-N", "inchi": "InChI=1S/C23H26N2O3/c1-4-27-23(26)18-14(3)28-22-20(19(18)15-11-9-13(2)10-12-15)21(24)16-7-5-6-8-17(16)25-22/h9-12,19H,4-8H2,1-3H3,(H2,24,25)/t19-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4ccc(C)cc4"}, {"compound_id": 3435252, "pref_name": "[[(5AS,8AS,9R)-8-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-5A,6,8A,9-TETRAHYDROISOBENZOFURO[6,5-F][1,3]BENZODIOXOL-5-YLIDENE]AMINO]4-CHLORO-3-NITRO-BENZENESULFONATE", "inchikey": "BWBYRUDQRKIYOG-MBLHXZMJSA-N", "inchi": "InChI=1S/C28H24ClNO10S/c1-34-22-8-14(9-23(35-2)27(22)36-3)24-17-10-20-21(39-13-38-20)11-18(17)26(19-12-37-28(31)25(19)24)30-40-41(32,33)16-6-4-15(29)5-7-16/h4-11,19,24-25H,12-13H2,1-3H3/b30-26-/t19-,24+,25+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)\\C(=N/OS(=O)(=O)c4ccc(Cl)cc4)\\c5cc6OCOc6cc25"}, {"compound_id": 3221358, "pref_name": "4,4'-DIAMINO-3,3'-DIMETHYLDIPHENYLMETHANE", "inchikey": "WECDUOXQLAIPQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3", "smiles": "CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N"}, {"compound_id": 3220706, "pref_name": "2-BENZOTHIAZOLAMINE, N-METHYL- (9CI)", "inchikey": "QVKPPRYUGJFISN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2S/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H,9,10)", "smiles": "CNc1nc2c(s1)cccc2"}, {"compound_id": 3200027, "pref_name": "7-CHLORO-2,3-DIHYDRO-4-QUINOLONE", "inchikey": "HOLTZTRNTRXTNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-2,5,11H,3-4H2", "smiles": "Clc1cc2c(cc1)C(=O)CCN2"}, {"compound_id": 3210136, "pref_name": "1-NAPHTHALENAMINE, N-[(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-", "inchikey": "SNWVRVDHQRBBFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N/c1-23(2,3)18-24(4,5)25(20-14-7-6-8-15-20)22-17-11-13-19-12-9-10-16-21(19)22/h6-17H,18H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)N(c1ccccc1)c1cccc2ccccc12"}, {"compound_id": 3444694, "pref_name": "(S)-METHYL 2-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ACETAMIDO)-3-PHENYLPROPANOATE", "inchikey": "IGTJOLXZPVEUGP-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H18N4O5/c1-11-17-9-15(20(23)24)19(11)10-14(21)18-13(16(22)25-2)8-12-6-4-3-5-7-12/h3-7,9,13H,8,10H2,1-2H3,(H,18,21)/t13-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn2c(C)ncc2[N+](=O)[O-]"}, {"compound_id": 3437649, "pref_name": "1-(3-(4-(4-CHLOROPHENYL)PIPERAZIN-1-YL)-2-HYDROXYPROPYL)PYRROLIDIN-2-ONE", "inchikey": "MIHYXXQFGBHDIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClN3O2/c18-14-3-5-15(6-4-14)20-10-8-19(9-11-20)12-16(22)13-21-7-1-2-17(21)23/h3-6,16,22H,1-2,7-13H2", "smiles": "OC(CN1CCN(CC1)c2ccc(Cl)cc2)CN3CCCC3=O"}, {"compound_id": 3240957, "pref_name": "CETYLETHYLMORPHOLINIUM ETHOSULFATE", "inchikey": "QDQHWKZZJJDBND-UHFFFAOYSA-M", "inchi": "InChI=1/C22H46NO.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(4-2)19-21-24-22-20-23;1-2-6-7(3,4)5/h3-22H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1", "smiles": "CCCCCCCCCCCCCCCC[N+]1(CC)CCOCC1.CCOS(=O)(=O)[O-]"}, {"compound_id": 3222632, "pref_name": "2-METHYLPENT-2-ENYL ISOBUTYRATE", "inchikey": "OVNNCFCHTKRDGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-5-6-9(4)7-12-10(11)8(2)3/h6,8H,5,7H2,1-4H3", "smiles": "O=C(OCC(=CCC)C)C(C)C"}, {"compound_id": 3234981, "pref_name": "AVENASTEROL", "inchikey": "OSELKOCHBMDKEJ-WGMIZEQOSA-N", "inchi": "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1", "smiles": "CC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C"}, {"compound_id": 3456519, "pref_name": "2-((2-CHLOROPHENOXY)METHYL)-5H-[1,3,4]THIADIAZOLO[2,3-B]QUINAZOLIN-5-ONE", "inchikey": "PUNBPSNATBZAHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClN3O2S/c17-11-6-2-4-8-13(11)22-9-14-19-20-15(21)10-5-1-3-7-12(10)18-16(20)23-14/h1-8H,9H2", "smiles": "Clc1ccccc1OCC2=NN3C(=Nc4ccccc4C3=O)S2"}, {"compound_id": 3261947, "pref_name": "BISNAFIDE", "inchikey": "PXBZKHOQHTVCSQ-QZTJIDSGSA-N", "inchi": "InChI=1S/C32H28N6O8/c1-17(35-29(39)23-7-3-5-19-11-21(37(43)44)13-25(27(19)23)31(35)41)15-33-9-10-34-16-18(2)36-30(40)24-8-4-6-20-12-22(38(45)46)14-26(28(20)24)32(36)42/h3-8,11-14,17-18,33-34H,9-10,15-16H2,1-2H3/t17-,18-/m1/s1", "smiles": "C[C@H](CNCCNC[C@@H](C)N1C(=O)c2cccc3cc(cc(C1=O)c23)[N+]([O-])=O)N4C(=O)c5cccc6cc(cc(C4=O)c56)[N+]([O-])=O"}, {"compound_id": 3458977, "pref_name": "5'-[1'-CHLORO-6H, 7H-INDOLO[2,3-C]ISOQUINOLIN-5-ONE-6-YL]-1',3',4'-OXIDIAZOLE-2'-THIONE", "inchikey": "QBMSTNXJMNVNJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H9ClN4O3S/c19-8-5-6-12-11(7-8)13-9-3-1-2-4-10(9)16(24)23(14(13)20-12)17(25)15-21-22-18(27)26-15/h1-7,20H,(H,22,27)", "smiles": "Clc1ccc2[nH]c3N(C(=O)C4=NNC(=S)O4)C(=O)c5ccccc5c3c2c1"}, {"compound_id": 3454069, "pref_name": "N-(2-CHLOROPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "MEPYABNMFCHBOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O/c1-2-13-12-7-11-9-6-4-3-5-8(9)10/h3-7H,2H2,1H3,(H,11,12)", "smiles": "CCO\\N=C\\Nc1ccccc1Cl"}, {"compound_id": 3451799, "pref_name": "3,3'-(METHYLENEDI-1,4-PHENYLENE)BIS[4-(MORPHOLIN-4-YLMETHYL)SYDNONE]", "inchikey": "CVZMZMNNJNCLDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N6O6/c34-26-24(18-30-9-13-36-14-10-30)32(28-38-26)22-5-1-20(2-6-22)17-21-3-7-23(8-4-21)33-25(27(35)39-29-33)19-31-11-15-37-16-12-31/h1-8H,9-19H2", "smiles": "[O-]c1on[n+](c1CN2CCOCC2)c3ccc(Cc4ccc(cc4)[n+]5noc([O-])c5CN6CCOCC6)cc3"}, {"compound_id": 3225577, "pref_name": "ISOQUINOLIN-N-OXIDE", "inchikey": "RZIAABRFQASVSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H", "smiles": "[O-][n+]1cc2c(cccc2)cc1"}, {"compound_id": 3241258, "pref_name": "9H-FLUORENE-9-CARBONITRILE", "inchikey": "CJVMCKCMPQEKPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9N/c15-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H", "smiles": "N#CC1C=2C=CC=CC2C=3C=CC=CC31"}, {"compound_id": 3214773, "pref_name": "SODIUM [METHYL(OCTADEC-9-ENOYL)AMINO]ACETATE", "inchikey": "VLKIFCBXANYYCK-UHFFFAOYSA-M", "inchi": "InChI=1/C21H39NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;+1/p-1", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(=O)O[Na]"}, {"compound_id": 3222218, "pref_name": "DITHIOBIURET", "inchikey": "JIRRNZWTWJGJCT-UHFFFAOYSA-N", "inchi": "InChI=1/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)", "smiles": "S=C(N)NC(=S)N"}, {"compound_id": 3205900, "pref_name": "CYCLURON", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)", "smiles": "CN(C)C(=O)NC1CCCCCCC1"}, {"compound_id": 3445856, "pref_name": "1-(NAPHTHA[1,2-D]THIAZOL-2-YL)-3-P-TOLYLUREA", "inchikey": "IBDMVJQKKYZMNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3OS/c1-12-6-9-14(10-7-12)20-18(23)22-19-21-17-15-5-3-2-4-13(15)8-11-16(17)24-19/h2-11H,1H3,(H2,20,21,22,23)", "smiles": "Cc1ccc(NC(=O)Nc2nc3c(ccc4ccccc34)s2)cc1"}, {"compound_id": 3429355, "pref_name": "ANTIMYCIN A", "inchikey": "UIFFUZWRFRDZJC-SBOOETFBSA-N", "inchi": "InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1", "smiles": "CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O"}, {"compound_id": 3235309, "pref_name": "C8 ALCOHOL, PREDOMINATELY LINEAR, 13 EO", "inchikey": "JAJCRWJOTFOCEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O14/c1-2-3-4-5-6-7-9-36-11-13-38-15-17-40-19-21-42-23-25-44-27-29-46-31-33-48-34-32-47-30-28-45-26-24-43-22-20-41-18-16-39-14-12-37-10-8-35/h35H,2-34H2,1H3", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3215275, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(3-CHLOROPHENYL)AMINO]-", "inchikey": "UHYDAQBNVKNRJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16Cl2N2O2/c27-15-5-3-7-17(13-15)29-21-11-12-22(30-18-8-4-6-16(28)14-18)24-23(21)25(31)19-9-1-2-10-20(19)26(24)32/h1-14,29-30H", "smiles": "Clc1cc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3cccc(Cl)c3)cc2)ccc1"}, {"compound_id": 3231244, "pref_name": "ATOCALCITOL", "inchikey": "CFIFSLBCJAXYTC-FJLAUVHZSA-N", "inchi": "InChI=1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28+,29-,30-,32+/m0/s1", "smiles": "C[C@@H](COCc1cccc(c1)C(C)(C)O)[C@H]2CC[C@H]3C(CCC[C@]23C)=CC=C4C[C@@H](O)C[C@H](O)C4=C"}, {"compound_id": 3203978, "pref_name": "2,4-DIMETHYL-1H-PYRROLE-1-PROPAN-1-OL", "inchikey": "RKVFWTXQSSVIGA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15NO/c1-8-6-9(2)10(7-8)4-3-5-11/h6-7,11H,3-5H2,1-2H3", "smiles": "OCCCN1C=C(C=C1C)C"}, {"compound_id": 3456869, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-5-ISOPROPOXYBENZOIC ACID", "inchikey": "ABDUIJISJSKKEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O6/c1-9(2)23-10-5-6-12(11(7-10)15(19)20)24-16-17-13(21-3)8-14(18-16)22-4/h5-9H,1-4H3,(H,19,20)", "smiles": "COc1cc(OC)nc(Oc2ccc(OC(C)C)cc2C(=O)O)n1"}, {"compound_id": 3246536, "pref_name": "C13-AE5S", "inchikey": "ZPYMSTPUPJZMMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-27-14-15-28-16-17-29-18-19-30-20-21-31-22-23-32-33(24,25)26/h2-23H2,1H3,(H,24,25,26)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3434683, "pref_name": "N-(1-(3-CHLOROPROPYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "GPOFEGFXZJVBAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClN4O2/c7-2-1-4-10-5-3-8-6(10)9-11(12)13/h1-5H2,(H,8,9)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1CCCCl"}, {"compound_id": 3223247, "pref_name": "1,5-BIS(O-NITROANILINO)ANTHRAQUINONE", "inchikey": "WOXKBZOCKBHPDR-UHFFFAOYSA-N", "inchi": "InChI=1/C26H16N4O6/c31-25-16-8-6-12-20(28-18-10-2-4-14-22(18)30(35)36)24(16)26(32)15-7-5-11-19(23(15)25)27-17-9-1-3-13-21(17)29(33)34/h1-14,27-28H", "smiles": "O=C1C=2C=CC=C(NC=3C=CC=CC3[N+](=O)[O-])C2C(=O)C=4C=CC=C(NC=5C=CC=CC5[N+](=O)[O-])C14"}, {"compound_id": 3213401, "pref_name": "BENZONITRILE, 2-[[4-[[2-(ACETYLOXY)ETHYL]BUTYLAMINO]-2-METHYLPHENYL]AZO]-3-BROMO-5-NITRO-", "inchikey": "MEJVRNGBUURVPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24BrN5O4/c1-4-5-8-27(9-10-32-16(3)29)18-6-7-21(15(2)11-18)25-26-22-17(14-24)12-19(28(30)31)13-20(22)23/h6-7,11-13H,4-5,8-10H2,1-3H3", "smiles": "CCCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1c(Br)cc(cc1C#N)[N+](=O)[O-]"}, {"compound_id": 2128476, "pref_name": "TIRABRUTINIB", "inchikey": "SEJLPXCPMNSRAM-GOSISDBHSA-N", "inchi": "InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1", "smiles": "CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1"}, {"compound_id": 3457193, "pref_name": "RAC-3-(1-PHENYLPROPYL)PYRIDINE", "inchikey": "SGSKDZFWDKXWMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-2-14(12-7-4-3-5-8-12)13-9-6-10-15-11-13/h3-11,14H,2H2,1H3", "smiles": "CCC(c1ccccc1)c2cccnc2"}, {"compound_id": 3445853, "pref_name": "1-(NAPHTHA[1,2-D]THIAZOL-2-YL)-3-(2-NITROPHENYL)UREA", "inchikey": "PBIIZYJLDGWPAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4O3S/c23-17(19-13-7-3-4-8-14(13)22(24)25)21-18-20-16-12-6-2-1-5-11(12)9-10-15(16)26-18/h1-10H,(H2,19,20,21,23)", "smiles": "[O-][N+](=O)c1ccccc1NC(=O)Nc2nc3c(ccc4ccccc34)s2"}, {"compound_id": 3450719, "pref_name": "3-(3,4-DICHLOROPHENYL)-5-(4-METHOXYPHENYL)-6-CARBETHOXY-2-CYCLOHEXEN-1-ONE", "inchikey": 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"OC1=C(N=NC2=C(Cl)C=CC(Cl)=C2)C2=CC=CC=C2C=C1C(=O)NC1=CC=C(NC(=O)C2=C(O)C(N=NC3=CC(Cl)=CC=C3Cl)=C3C=CC=CC3=C2)C=C1"}, {"compound_id": 3443997, "pref_name": "5-(3-(4-METHOXYPHENYL)CHROMAN-7-YLOXY)-2-METHYLPENTAN-2-OL", "inchikey": "SLVGQGBLIOTPEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O4/c1-22(2,23)11-4-12-25-20-10-7-17-13-18(15-26-21(17)14-20)16-5-8-19(24-3)9-6-16/h5-10,14,18,23H,4,11-13,15H2,1-3H3", "smiles": "COc1ccc(cc1)C2COc3cc(OCCCC(C)(C)O)ccc3C2"}, {"compound_id": 3234152, "pref_name": "PSEUDOIONONE", "inchikey": "JXJIQCXXJGRKRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3", "smiles": "CC(=O)C=CC=C(C)CCC=C(C)C"}, {"compound_id": 3447623, "pref_name": "(3AS,6AR)-5-HEXYLTETRAHYDROFURO[2,3-B]FURAN-2(6AH)-ONE", "inchikey": "JCLHTYWURHGXCK-VXFCFVAISA-N", "inchi": "InChI=1S/C12H20O3/c1-2-3-4-5-6-10-7-9-8-11(13)15-12(9)14-10/h9-10,12H,2-8H2,1H3/t9-,10?,12+/m0/s1", "smiles": "CCCCCCC1C[C@H]2CC(=O)O[C@H]2O1"}, {"compound_id": 3209275, "pref_name": "SUCROSE DILAURATE", "inchikey": "BMHNFXNMWLKAIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H66O13/c1-3-5-7-9-11-13-15-17-19-21-28(40)46-34-32(44)30(42)26(23-37)48-36(34,35(25-39)33(45)31(43)27(24-38)47-35)49-29(41)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-34,37-39,42-45H,3-25H2,1-2H3/t26-,27-,30-,31-,32+,33+,34-,35+,36+/m1/s1", "smiles": "CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(OC(=O)CCCCCCCCCCC)[C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O"}, {"compound_id": 3434970, "pref_name": "2-[(4-CHLORO-2-METHYLPHENOXY)ACETOXY](PHENYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "HUHWFOVHNLIMQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24ClO6P/c1-15-11-17(22)9-10-18(15)25-12-19(23)28-20(16-7-5-4-6-8-16)29(24)26-13-21(2,3)14-27-29/h4-11,20H,12-14H2,1-3H3", "smiles": "Cc1cc(Cl)ccc1OCC(=O)OC(c2ccccc2)P3(=O)OCC(C)(C)CO3"}, {"compound_id": 3222099, "pref_name": "N-(4-CYCLOHEXYLPHENYL)-N'-PHENYLBENZENE-1,4-DIAMINE", "inchikey": "UWPQISAFVOGQIC-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26N2/c1-3-7-19(8-4-1)20-11-13-22(14-12-20)26-24-17-15-23(16-18-24)25-21-9-5-2-6-10-21/h2,5-6,9-19,25-26H,1,3-4,7-8H2", "smiles": "C=1C=CC(=CC1)NC2=CC=C(C=C2)NC3=CC=C(C=C3)C4CCCCC4"}, {"compound_id": 3233144, "pref_name": "PERFLUOROHEXANE SULFONAMIDO AMINE", "inchikey": "INDOGKYZYLAGEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3", "smiles": "C(N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCN(C)C"}, {"compound_id": 3228997, "pref_name": "O-(4-HYDROXY-3,5-DIIODOPHENYL)-DL-TYROSINE", "inchikey": "LROTZSUGDZPWDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13I2NO4/c16-11-6-10(7-12(17)14(11)19)22-9-3-1-8(2-4-9)5-13(18)15(20)21/h1-4,6-7,13,19H,5,18H2,(H,20,21)", "smiles": "NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1)C(O)=O"}, {"compound_id": 3245831, "pref_name": "ETHYL 2-FORMYL-1-CYCLOPROPANECARBOXYLATE", "inchikey": "MDWXTLNIZCHBJE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O3/c1-2-10-7(9)6-3-5(6)4-8/h4-6H,2-3H2,1H3", "smiles": "O=CC1CC1C(=O)OCC"}, {"compound_id": 3241530, "pref_name": "1,4-BENZENEDICARBOXYLIC ACID, 2,5-DICHLORO-", "inchikey": "LMOSYFZLPBHEOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14)", "smiles": "OC(=O)c1cc(Cl)c(cc1Cl)C(=O)O"}, {"compound_id": 3431605, "pref_name": "4-(4-((4-FLUOROPHENYL)(HYDROXYIMINO)METHYL)PYRIMIDIN-2-YLAMINO)BENZONITRILE ", "inchikey": "FMFFYPOQDDBDIE-ULJHMMPZSA-N", "inchi": "InChI=1S/C18H12FN5O/c19-14-5-3-13(4-6-14)17(24-25)16-9-10-21-18(23-16)22-15-7-1-12(11-20)2-8-15/h1-10,25H,(H,21,22,23)/b24-17-", "smiles": "O\\N=C(\\c1ccc(F)cc1)/c2ccnc(Nc3ccc(cc3)C#N)n2"}, {"compound_id": 3230082, "pref_name": "CYCLOHEXYL METHYL KETONE", "inchikey": "RIFKADJTWUGDOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3", "smiles": "CC(=O)C1CCCCC1"}, {"compound_id": 3224590, "pref_name": "BIPHENYL-4,4'-DIYL TETRAPHENYL BIS(PHOSPHATE)", "inchikey": "GXLTXCWSKKOKIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H28O8P2/c37-45(39-31-13-5-1-6-14-31,40-32-15-7-2-8-16-32)43-35-25-21-29(22-26-35)30-23-27-36(28-24-30)44-46(38,41-33-17-9-3-10-18-33)42-34-19-11-4-12-20-34/h1-28H", "smiles": "O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(cc1)-c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1"}, {"compound_id": 3219552, "pref_name": "11,17-DIHYDROXY-3,20-DIOXOPREGN-4-EN-21-YL ACETATE", "inchikey": "ALEXXDVDDISNDU-JZYPGELDSA-N", "inchi": "InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C"}, {"compound_id": 3448256, "pref_name": "METHYL 8-[1-(2,4-DICHLOROPHENYL)-2-(1,2,4-TRIAZOL-1-YL)ETHOXY]-OCTANATE", "inchikey": "AYKCFQCLILVCPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25Cl2N3O3/c1-26-19(25)7-5-3-2-4-6-10-27-18(12-24-14-22-13-23-24)16-9-8-15(20)11-17(16)21/h8-9,11,13-14,18H,2-7,10,12H2,1H3", "smiles": "COC(=O)CCCCCCCOC(Cn1cncn1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3256720, "pref_name": "3-PYRIDINAMINE", "inchikey": "CUYKNJBYIJFRCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2", "smiles": "Nc1cccnc1"}, {"compound_id": 3459677, "pref_name": "(E)-3-(5-(2-NITROBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "KEZKCWFZZGKCRJ-VXLYETTFSA-N", "inchi": "InChI=1S/C18H10N4O5/c23-17-13(9-11-5-2-4-8-15(11)26-17)16-20-21-18(27-16)19-10-12-6-1-3-7-14(12)22(24)25/h1-10H/b19-10+", "smiles": "[O-][N+](=O)c1ccccc1\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3239090, "pref_name": "2-BENZYL-5,6-DIHYDRO-4,4,6-TRIMETHYL-4H-1,3-OXAZINE", "inchikey": "KDQDSZHGNOYQGK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO/c1-11-10-14(2,3)15-13(16-11)9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3", "smiles": "N1=C(OC(C)CC1(C)C)CC=2C=CC=CC2"}, {"compound_id": 3223256, "pref_name": "TRISODIUM 4-[[2,6-DIHYDROXY-3-[(4-NITROPHENYL)AZO]-5-[(4-SULPHONATO-1-NAPHTHYL)AZO]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "DCMDMLUMPRMKBM-UHFFFAOYSA-K", "inchi": "InChI=1/C32H21N7O14S3.3Na/c40-27-14-20(55(48,49)50)12-16-11-19(54(45,46)47)13-24(29(16)27)35-38-30-31(41)25(36-33-17-5-7-18(8-6-17)39(43)44)15-26(32(30)42)37-34-23-9-10-28(56(51,52)53)22-4-2-1-3-21(22)23;;;/h1-15,40-42H,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC=C(C=4C=CC=CC34)S(=O)(=O)[O-])C(O)=C(N=NC=5C=C(C=C6C=C(C=C(O)C56)S(=O)(=O)[O-])S(=O)(=O)[O-])C2O)C=C1"}, {"compound_id": 3448013, "pref_name": "2,2-DICHLORO-1-ETHYL-3-METHYL-N-(2-(THIOPHEN-3-YL)ETHYL)CYCLOPROPANECARBOXAMIDE", "inchikey": "UWJGDMUFOZOGPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17Cl2NOS/c1-3-12(9(2)13(12,14)15)11(17)16-6-4-10-5-7-18-8-10/h5,7-9H,3-4,6H2,1-2H3,(H,16,17)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2ccsc2"}, {"compound_id": 3430962, "pref_name": "2-ETHOXYETHYL 3-((6-CHLOROPYRIDIN-3-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE ", "inchikey": "RFIDUZNFLGQMLL-WYMLVPIESA-N", "inchi": "InChI=1S/C15H18ClN3O3S/c1-3-21-6-7-22-15(20)12(8-17)14(23-2)19-10-11-4-5-13(16)18-9-11/h4-5,9,19H,3,6-7,10H2,1-2H3/b14-12+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(Cl)nc1)\\SC)\\C#N"}, {"compound_id": 3441430, "pref_name": "1-ALLYLOXY-4-ISOPENTOXYBENZENE", "inchikey": "HOYMTWYUMQYPBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-10-15-13-5-7-14(8-6-13)16-11-9-12(2)3/h4-8,12H,1,9-11H2,2-3H3", "smiles": "CC(C)CCOc1ccc(OCC=C)cc1"}, {"compound_id": 3242305, "pref_name": "2-((3,3,5-TRIMETHYLCYCLOHEXYL)ACETYL)CYCLOPENTAN-1-ONE.", "inchikey": "JIJOZOBTAJWEID-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-11-7-12(10-16(2,3)9-11)8-15(18)13-5-4-6-14(13)17/h11-13H,4-10H2,1-3H3", "smiles": "CC1CC(CC(=O)C2CCCC2=O)CC(C)(C)C1"}, {"compound_id": 3430423, "pref_name": "(-)-CARYOPHYLLENE OXIDE", "inchikey": "NVEQFIOZRFFVFW-RGCMKSIDSA-N", "inchi": "InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1", "smiles": "CC1(C)C[C@H]2[C@H]1CC[C@@]3(C)O[C@@H]3CCC2=C"}, {"compound_id": 3203424, "pref_name": "SPIROGERMANIUM", "inchikey": "PWMYMKOUNYTVQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36GeN2/c1-5-18(6-2)11-8-17(9-12-18)10-15-20(16-17)14-7-13-19(3)4/h5-16H2,1-4H3", "smiles": "[Cl-].[Cl-].CC[Ge]1(CC)CCC2(CCN(CCCN(C)C)C2)CC1.[H+].[H+]"}, {"compound_id": 3439927, "pref_name": "TOLUENE-4-SULFONIC ACID 4-[BIS-(3-METHYL-BENZYL)-AMINO]-PHENYL ESTER", "inchikey": "BYTRNHTUUANTHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29NO3S/c1-22-10-16-29(17-11-22)34(31,32)33-28-14-12-27(13-15-28)30(20-25-8-4-6-23(2)18-25)21-26-9-5-7-24(3)19-26/h4-19H,20-21H2,1-3H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N(Cc3cccc(C)c3)Cc4cccc(C)c4"}, {"compound_id": 3435546, "pref_name": "ARACHIDIN-3", "inchikey": "XTDKVQYWANHUFS-RUQOPNIZSA-N", "inchi": "InChI=1S/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-13,20-22H,1-2H3/b5-4+,10-3+", "smiles": "CC(C)\\C=C\\c1c(O)cc(\\C=C\\c2ccc(O)cc2)cc1O"}, {"compound_id": 3447699, "pref_name": "2-(4-CHLORO-2-FLUOROPHENYL)-4,5,6,7-TETRAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "ORFCGRZEOCPJEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClFNO2/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7H,1-4H2", "smiles": "Fc1cc(Cl)ccc1N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 3214806, "pref_name": "5,6-DIAMINONAPHTHALENE-1,3-DISULPHONIC ACID", "inchikey": "KHEHRJJAWUJGDW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10N2O6S2/c11-8-2-1-6-7(10(8)12)3-5(19(13,14)15)4-9(6)20(16,17)18/h1-4H,11-12H2,(H,13,14,15)(H,16,17,18)", "smiles": "O=S(=O)(O)C=1C=C2C(N)=C(N)C=CC2=C(C1)S(=O)(=O)O"}, {"compound_id": 3252868, "pref_name": "BRL 46470", "inchikey": "ILXWRFDRNAKTDD-GOOCMWNKSA-N", "inchi": "InChI=1S/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,13-15H,8-12H2,1-3H3,(H,20,23)/t13?,14-,15+", "smiles": "CN1[C@@H]2CC[C@H]1CC(C2)NC(=O)N3CC(C)(C)c4ccccc34"}, {"compound_id": 3229724, "pref_name": "3-(CHLOROMETHYL)BENZOYL CHLORIDE", "inchikey": "YCAIYRWHKSJKEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2", "smiles": "ClCc1cc(ccc1)C(=O)Cl"}, {"compound_id": 3234901, "pref_name": "2',4',6'-TRIMETHYLACETOPHENONE", "inchikey": "XWCIICLTKWRWCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H3", "smiles": "CC(=O)c1c(C)cc(C)cc1C"}, {"compound_id": 3203500, "pref_name": "ETHANAMINE, 2,2-DIMETHOXY-N,N-DIMETHYL-", "inchikey": "HUYAEQCJNXODLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO2/c1-7(2)5-6(8-3)9-4/h6H,5H2,1-4H3", "smiles": "COC(CN(C)C)OC"}, {"compound_id": 3450482, "pref_name": "4,10-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "PVOQLFMNNRMBKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c1-12-5-3-7-14-9-19-11-18(16(12)14)10-15-8-4-6-13(2)17(15)19/h3-8H,9-11H2,1-2H3", "smiles": "Cc1cccc2CN3CN(Cc4cccc(C)c34)c12"}, {"compound_id": 2126729, "pref_name": "FISPEMIFENE", "inchikey": "NKZTZAQIKKGTDB-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H27ClO3/c27-16-15-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)23-11-13-24(14-12-23)30-20-19-29-18-17-28/h1-14,28H,15-20H2/b26-25-", "smiles": "OCCOCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1"}, {"compound_id": 3439433, "pref_name": "1-(1-AZOLANYL)-2-(1-NAPHTHYLOXY)-1-ETHANONE", "inchikey": "VHOFYTJUZUAHQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO2/c18-16(17-10-3-4-11-17)12-19-15-9-5-7-13-6-1-2-8-14(13)15/h1-2,5-9H,3-4,10-12H2", "smiles": "O=C(COc1cccc2ccccc12)N3CCCC3"}, {"compound_id": 3242012, "pref_name": "9,10-EPOXYOCTADECANAMIDE", "inchikey": "PIBPDMARGRAGIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H35NO2/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H2,19,20)", "smiles": "O=C(N)CCCCCCCC1OC1CCCCCCCC"}, {"compound_id": 3445457, "pref_name": "4-(CYCLOHEXYLMETHYL)-6-(2-HYDROXYPYRIMIDIN-5-YL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "ZDADDBJGHVJHSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N6O3/c31-23-21(25-12-16-8-10-33-11-9-16)28-20-7-6-19(18-13-26-24(32)27-14-18)29-22(20)30(23)15-17-4-2-1-3-5-17/h6-7,13-14,16-17H,1-5,8-12,15H2,(H,25,28)(H,26,27,32)", "smiles": "Oc1ncc(cn1)c2ccc3N=C(NCC4CCOCC4)C(=O)N(CC5CCCCC5)c3n2"}, {"compound_id": 3211983, "pref_name": "BUTANAMIDE, 2,2'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[N-(2-METHYLPHENYL)-3-OXO-", "inchikey": "LQZFGPJGXVFSTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H30Cl2N6O4/c1-19-9-5-7-11-27(19)37-33(45)31(21(3)43)41-39-29-15-13-23(17-25(29)35)24-14-16-30(26(36)18-24)40-42-32(22(4)44)34(46)38-28-12-8-6-10-20(28)2/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)", "smiles": "CC(=O)C(N=Nc1ccc(cc1Cl)-c1ccc(N=NC(C(C)=O)C(=O)Nc2ccccc2C)c(Cl)c1)C(=O)Nc1ccccc1C"}, {"compound_id": 3233451, "pref_name": "(2S,3S)-2-[(1R)-2-[(4-CHLOROPHENYL)THIO]-1-METHYL-2-OXOETHYL]-3-[(1R)-1-HYDROXYETHYL]-4-OXO-1-AZETIDINEACETIC ACID", "inchikey": "ISAYZZOEKGGMMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClNO5S/c1-8(16(23)24-11-5-3-10(17)4-6-11)14-13(9(2)19)15(22)18(14)7-12(20)21/h3-6,8-9,13-14,19H,7H2,1-2H3,(H,20,21)", "smiles": "CC(O)C1C(C(C)C(=O)Sc2ccc(Cl)cc2)N(CC(O)=O)C1=O"}, {"compound_id": 3197812, "pref_name": "2-CHLORO-A-METHYLBENZYL ALCOHOL", "inchikey": "DDUBOVLGCYUYFX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9ClO/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,1H3", "smiles": "ClC=1C=CC=CC1C(O)C"}, {"compound_id": 3219632, "pref_name": "N,N'''-PROPANE-1,3-DIYLBIS(GUANIDINE)", "inchikey": "MSPDCJMYQNYOSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14N6/c6-4(7)10-2-1-3-11-5(8)9/h1-3H2,(H4,6,7,10)(H4,8,9,11)", "smiles": "NC(=NCCCN=C(N)N)N"}, {"compound_id": 3229917, "pref_name": "1,3-DIMETHYL-4-PIPERIDONE", "inchikey": "BGDGMIWDPMJYPP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO/c1-6-5-8(2)4-3-7(6)9/h6H,3-5H2,1-2H3", "smiles": "O=C1CCN(C)CC1C"}, {"compound_id": 3220234, "pref_name": "(+)-2-BROMO-3-(4-NITROPHENYL)PROPANOIC ACID", "inchikey": "UOMCKHFTGNAYBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8BrNO4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5H2,(H,12,13)", "smiles": "c1cc(ccc1CC(C(=O)O)Br)N(=O)=O"}, {"compound_id": 3219996, "pref_name": "IVARIMOD", "inchikey": "YBWSFBMTGQZOMO-JKMJZXPOSA-N", "inchi": "InChI=1S/C30H44N2O5/c1-18(2)20-17-30-9-6-21-28(3,7-5-8-29(21,4)27(36)31-11-14-37-15-12-31)22(30)16-19(20)23-24(30)26(35)32(10-13-33)25(23)34/h17-19,21-24,33H,5-16H2,1-4H3/t19-,21+,22+,23+,24-,28-,29+,30-/m0/s1", "smiles": "CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)N5CCOCC5)[C@H]2C[C@@H]1[C@@H]6[C@H]3C(=O)N(CCO)C6=O"}, {"compound_id": 3203546, "pref_name": "3,5-DICHLORO-O-ANISIC ACID", "inchikey": "AUVSCSCAPKFMEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)", "smiles": "COc1c(Cl)cc(Cl)cc1C(=O)O"}, {"compound_id": 3211286, "pref_name": "2,2,5,9-TETRAMETHYLDECA-4,8-DIENAL", "inchikey": "WNMULXZVYDQAHP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-12(2)7-6-8-13(3)9-10-14(4,5)11-15/h7,9,11H,6,8,10H2,1-5H3", "smiles": "O=CC(C)(C)CC=C(C)CCC=C(C)C"}, {"compound_id": 3237703, "pref_name": "1-CHLORO-2-(DIBROMOMETHYL)BENZENE", "inchikey": "HHYMMXLWYMUAAU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5Br2Cl/c8-7(9)5-3-1-2-4-6(5)10/h1-4,7H", "smiles": "ClC=1C=CC=CC1C(Br)Br"}, {"compound_id": 3192847, "pref_name": "PNU-96391", "inchikey": "GZVBVBMMNFIXGE-CQSZACIVSA-N", "inchi": "InChI=1S/C15H23NO2S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3/t14-/m1/s1", "smiles": "CCCN1CCC[C@H](C1)c1cccc(c1)S(=O)(=O)C"}, {"compound_id": 3253830, "pref_name": "32-HYDROXY-3,6,9,12,15,18,21,24,27,30-DECAOXADOTRIACONTYL DODECANOATE", "inchikey": "XECFJRURBHZBOA-UHFFFAOYSA-N", "smiles": "O=C(CCCCCCCCCCC)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3433635, "pref_name": "METHYL(E,E)-3-METHOXY-2-[2-((((1-(5-CHLORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL)PHENYL]PROPENOATE", "inchikey": "QNPPHHACZCDJII-LPHPLFSASA-N", "inchi": "InChI=1S/C23H22ClNO4/c1-15(18-10-16-8-9-20(24)12-19(16)11-18)25-29-13-17-6-4-5-7-21(17)22(14-27-2)23(26)28-3/h4-9,11-12,14H,10,13H2,1-3H3/b22-14+,25-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/C)\\C2=Cc3cc(Cl)ccc3C2"}, {"compound_id": 3223870, "pref_name": "BENZENESULFONAMIDE, 4-[(4-ETHOXYPHENYL)AMINO]-3-NITRO-", "inchikey": "VNBLMPPORJRWNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O5S/c1-2-22-11-5-3-10(4-6-11)16-13-8-7-12(23(15,20)21)9-14(13)17(18)19/h3-9,16H,2H2,1H3,(H2,15,20,21)", "smiles": "CCOc1ccc(Nc2c(cc(cc2)S(=O)(=O)N)[N+](=O)[O-])cc1"}, {"compound_id": 3251339, "pref_name": "A-METHYLPYRIDINE-2-METHANOL", "inchikey": "PPHIIIRFJKDTLG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO/c1-6(9)7-4-2-3-5-8-7/h2-6,9H,1H3", "smiles": "OC(C1=NC=CC=C1)C"}, {"compound_id": 3436866, "pref_name": "5,10-PENTADECADIYN-1-OL", "inchikey": "DUHWPSBXJXGYST-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-4,7-9,12-15H2,1H3", "smiles": "CCCCC#CCCCC#CCCCCO"}, {"compound_id": 3203827, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 8 EO", "inchikey": "JWJAXBMVGUQAQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O10/c1-3-4-5-6-7-8-9-10-11-12-14-33-16-18-35-20-22-37-24-26-39-28-29-40-27-25-38-23-21-36-19-17-34-15-13-30(31)32-2/h3-29H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3231250, "pref_name": "(1S-ENDO)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ACRYLATE", "inchikey": "PSGCQDPCAWOCSH-OPQQBVKSSA-N", "inchi": "InChI=1/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3", "smiles": "CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OC(=O)C=C"}, {"compound_id": 3430369, "pref_name": "2-(4-METHANESULFONYLPHENYL)-4-(THIOPHEN-2-YLMETHYLSULFANYL)-6-TRIFLUOROMETHYLPYRIMIDINE ", "inchikey": "SAHDFXJZEQLAHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13F3N2O2S3/c1-27(23,24)13-6-4-11(5-7-13)16-21-14(17(18,19)20)9-15(22-16)26-10-12-3-2-8-25-12/h2-9H,10H2,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(SCc3cccs3)cc(n2)C(F)(F)F"}, {"compound_id": 3251234, "pref_name": "N-[5-[BIS(2-METHOXYETHYL)AMINO]-2-[(2-IODO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "SMHNZXAPRVGABZ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25IN6O8/c1-13(29)23-16-11-18(26(5-7-34-2)6-8-35-3)20(36-4)12-17(16)24-25-21-15(22)9-14(27(30)31)10-19(21)28(32)33/h9-12H,5-8H2,1-4H3,(H,23,29)", "smiles": "O=C(NC=1C=C(C(OC)=CC1N=NC2=C(I)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CCOC)CCOC)C"}, {"compound_id": 3452739, "pref_name": "N-(5-(4-HYDROXYPHENYL)-1,3,4-THIADIAZOL-2-YL)-3-(5-NITROPYRIDIN-2-YLIMINO)BUTANAMIDE", "inchikey": "YIMIPYRQUXYBPM-VXLYETTFSA-N", "inchi": "InChI=1S/C17H14N6O4S/c1-10(19-14-7-4-12(9-18-14)23(26)27)8-15(25)20-17-22-21-16(28-17)11-2-5-13(24)6-3-11/h2-7,9,24H,8H2,1H3,(H,20,22,25)/b19-10+", "smiles": "C\\C(=N/c1ccc(cn1)[N+](=O)[O-])\\CC(=O)Nc2nnc(s2)c3ccc(O)cc3"}, {"compound_id": 3429157, "pref_name": "PYRAZOLOPYRIDAZINE 2", "inchikey": "AGAYQQLAAVQQLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N6O2/c1-25-16-6-5-12(10-17(16)26-2)22-18-19-9-7-14(23-18)13-11-21-24-15(13)4-3-8-20-24/h3-11H,1-2H3,(H,19,22,23)", "smiles": "COc1ccc(Nc2nccc(n2)c3cnn4ncccc34)cc1OC"}, {"compound_id": 3451732, "pref_name": "4-(1-(BENZYLAMINO)-2-(MERCAPTOMETHYL)-1H-IMIDAZOL-5-YL)-N-(3-CHLOROPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "RVMNKXAVQCXAGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23ClN6O2S/c1-14-20(22(31)28-17-9-5-8-16(24)10-17)21(29-23(32)27-14)18-12-25-19(13-33)30(18)26-11-15-6-3-2-4-7-15/h2-10,12,21,26,33H,11,13H2,1H3,(H,28,31)(H2,27,29,32)", "smiles": "CC1=C(C(NC(=O)N1)c2cnc(CS)n2NCc3ccccc3)C(=O)Nc4cccc(Cl)c4"}, {"compound_id": 3246371, "pref_name": "2,6-DIMETHYLPHENYL 4-HYDROXYBENZENESULFONATE", "inchikey": "AGNCPLAEUFOQPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O4S/c1-10-4-3-5-11(2)14(10)18-19(16,17)13-8-6-12(15)7-9-13/h3-9,15H,1-2H3", "smiles": "Cc1cccc(C)c1OS(=O)(=O)c1ccc(O)cc1"}, {"compound_id": 3201955, "pref_name": "2,2',4,6,6'-PENTACHLOROBIPHENYL", "inchikey": "MTCPZNVSDFCBBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-6-4-9(16)12(10(17)5-6)11-7(14)2-1-3-8(11)15/h1-5H", "smiles": "Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cccc1Cl"}, {"compound_id": 3231794, "pref_name": "DISODIUM 4,4'-[CARBONYLBIS[IMINO[2-[(2-HYDROXYACETYL)AMINO]-4,1-PHENYLENE]AZO]]BIS[TOLUENE-2-SULPHONATE]", "inchikey": "WAVGRKLQEQPBFA-UHFFFAOYSA-L", "inchi": "InChI=1/C31H30N8O11S2.2Na/c1-17-3-5-21(13-27(17)51(45,46)47)36-38-23-9-7-19(11-25(23)34-29(42)15-40)32-31(44)33-20-8-10-24(26(12-20)35-30(43)16-41)39-37-22-6-4-18(2)28(14-22)52(48,49)50;;/h3-14,40-41H,15-16H2,1-2H3,(H,34,42)(H,35,43)(H2,32,33,44)(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(C(=C2)S(=O)(=O)[O-])C)C(=C1)NC(=O)CO)NC3=CC=C(N=NC4=CC=C(C(=C4)S(=O)(=O)[O-])C)C(=C3)NC(=O)CO"}, {"compound_id": 3447504, "pref_name": "OLEANENE PALMITATE", "inchikey": "FODSSCLPRCGCCO-JWALCOLQSA-N", "inchi": "InChI=1S/C46H76O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-26-27-43(6)36(42(38,4)5)25-28-45(8)37(43)24-23-34-35-33-41(2,3)29-31-46(35,40(48)49)32-30-44(34,45)7/h23,26,35-37H,9-22,24-25,27-33H2,1-8H3,(H,48,49)/t35-,36-,37+,43-,44+,45+,46-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OC1=CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]34C)C(=O)O)C1(C)C"}, {"compound_id": 3447856, "pref_name": "ETHYL 4-(2-(M-TOLYLOXY)HEXYLOXY)BENZOATE", "inchikey": "CLJAIQBCKUSRFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O4/c1-4-6-9-21(26-20-10-7-8-17(3)15-20)16-25-19-13-11-18(12-14-19)22(23)24-5-2/h7-8,10-15,21H,4-6,9,16H2,1-3H3", "smiles": "CCCCC(COc1ccc(cc1)C(=O)OCC)Oc2cccc(C)c2"}, {"compound_id": 3434740, "pref_name": "(8-METHOXY-2,2-DIMETHYL-2H-CHROMEN-6-YL)ACETIC ACID ETHYL ESTER", "inchikey": "CFBAQDOQTXZQCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20O4/c1-5-19-14(17)10-11-8-12-6-7-16(2,3)20-15(12)13(9-11)18-4/h6-9H,5,10H2,1-4H3", "smiles": "CCOC(=O)Cc1cc(OC)c2OC(C)(C)C=Cc2c1"}, {"compound_id": 3195207, "pref_name": "(Z)-NON-2-ENAL", "inchikey": "BSAIUMLZVGUGKX-FPLPWBNLSA-N", "inchi": "InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7-", "smiles": "CCCCCCC=C/C=O"}, {"compound_id": 3240258, "pref_name": "BELARIZINE", "inchikey": "KBSZKZDILXBWMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N2O/c27-23-13-11-20(12-14-23)19-25-15-17-26(18-16-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24,27H,15-19H2", "smiles": "Oc1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1"}, {"compound_id": 3442844, "pref_name": "(E)-N'-(2-FURYLMETHYLIDENE)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "AAAYKFMALXEULM-YBFXNURJSA-N", "inchi": "InChI=1S/C18H14N6O2S/c25-17(20-19-11-14-7-4-10-26-14)12-27-18-21-22-23-24(18)16-9-3-6-13-5-1-2-8-15(13)16/h1-11H,12H2,(H,20,25)/b19-11+", "smiles": "O=C(CSc1nnnn1c2cccc3ccccc23)N\\N=C\\c4occc4"}, {"compound_id": 2123083, "pref_name": "ATAZANAVIR", "inchikey": "AXRYRYVKAWYZBR-GASGPIRDSA-N", "inchi": "InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3428636, "pref_name": "5-(((1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(4-CARBOXY-3-METHYLBUTANOYLOXY)-5A,5B,8,8,11A-PENTAMETHYL-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)-3-METHYL-5-OXOPENTANOIC ACID ", "inchikey": "MKHAVSJXZZVUPE-QYAQXCKMSA-N", "inchi": "InChI=1S/C42H66O8/c1-25(2)28-12-17-42(24-49-35(47)22-26(3)20-33(43)44)19-18-40(8)29(37(28)42)10-11-31-39(7)15-14-32(50-36(48)23-27(4)21-34(45)46)38(5,6)30(39)13-16-41(31,40)9/h26-32,37H,1,10-24H2,2-9H3,(H,43,44)(H,45,46)/t26?,27?,28-,29+,30-,31+,32-,37+,39-,40+,41+,42+/m0/s1", "smiles": "CC(CC(=O)O)CC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C(=C)C"}, {"compound_id": 3442413, "pref_name": "4-HYDROXY-(2H)-1,4-BENZOXAZIN-3(4H)-ONE ", "inchikey": "PTSQWRVYIPQDJA-UHFFFAOYSA-N", "inchi": 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"(R)-6-CARBETHOXYMETHYLOXY-2,3-DIMETHOXYPHENANTHRO-[9,10-B]INDOLIZIDINE", "inchikey": "JWRUIWYXISGXRL-MRXNPFEDSA-N", "inchi": "InChI=1S/C26H29NO4/c1-4-17(28)15-31-18-7-8-19-21(11-18)23-13-26(30-3)25(29-2)12-22(23)20-10-16-6-5-9-27(16)14-24(19)20/h7-8,11-13,16H,4-6,9-10,14-15H2,1-3H3/t16-/m1/s1", "smiles": "CCC(=O)COc1ccc2c3CN4CCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3445098, "pref_name": "3-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)PROPYL 4-CHLORO-3-NITROBENZOATE", "inchikey": "KPXUNUKGRKNPCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN2O6/c19-14-7-6-11(10-15(14)21(25)26)18(24)27-9-3-8-20-16(22)12-4-1-2-5-13(12)17(20)23/h1-2,4-7,10H,3,8-9H2", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)C(=O)OCCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3219662, "pref_name": "NORDIHYDROGUAIARETIC ACID", "inchikey": "HCZKYJDFEPMADG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+", "smiles": "C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc2ccc(O)c(O)c2"}, {"compound_id": 3451639, "pref_name": "(R)-2-((2S,3S,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-3-(M-TOLYL)THIAZOLIDIN-4-ONE", "inchikey": "LXXYTGJUYVMIPX-JSFFLRCESA-N", "inchi": "InChI=1S/C15H19NO5S/c1-8-3-2-4-9(5-8)16-11(18)7-22-15(16)14-13(20)12(19)10(6-17)21-14/h2-5,10,12-15,17,19-20H,6-7H2,1H3/t10-,12-,13+,14+,15-/m1/s1", "smiles": "Cc1cccc(c1)N2[C@H](SCC2=O)[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O"}, {"compound_id": 3213574, "pref_name": "TRISODIUM 4-[[1-HYDROXY-6-[[[(5-HYDROXY-7-SULPHONATO-2-NAPHTHYL)AMINO]CARBONYL]AMINO]-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOATE", "inchikey": "HNRZVEBLTQZBGJ-UHFFFAOYSA-K", "inchi": "InChI=1/C28H20N4O11S2.3Na/c33-23-13-20(44(38,39)40)11-15-9-18(5-7-21(15)23)29-28(37)30-19-6-8-22-16(10-19)12-24(45(41,42)43)25(26(22)34)32-31-17-3-1-14(2-4-17)27(35)36;;;/h1-13,33-34H,(H,35,36)(H2,29,30,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC(=O)NC=4C=CC5=C(O)C=C(C=C5C4)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3204322, "pref_name": "2-DODECYL-9H-THIOXANTHEN-9-ONE", "inchikey": "JSLWEMZSKIWXQB-UHFFFAOYSA-N", "inchi": "InChI=1/C25H32OS/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-24-22(19-20)25(26)21-15-12-13-16-23(21)27-24/h12-13,15-19H,2-11,14H2,1H3", "smiles": "O=C1C=2C=CC=CC2SC3=CC=C(C=C31)CCCCCCCCCCCC"}, {"compound_id": 2123554, "pref_name": "CYCLACILLIN", "inchikey": "HGBLNBBNRORJKI-WCABBAIRSA-N", "inchi": "InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O"}, {"compound_id": 3217770, "pref_name": "BIS(2-HYDROXYHEXADECYL) HYDROGEN PHOSPHATE", "inchikey": "XDMARPMWIHTFGV-UHFFFAOYSA-N", "inchi": 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2-[(2-AMINO-5-HYDROXY-7-SULPHONATO-1-NAPHTHYL)AZO]-5-NITROBENZOATE", "inchikey": "KRKMNMJMYIXXNO-UHFFFAOYSA-L", "inchi": "InChI=1/C17H12N4O8S.2Na/c18-13-3-2-10-11(6-9(7-15(10)22)30(27,28)29)16(13)20-19-14-4-1-8(21(25)26)5-12(14)17(23)24;;/h1-7,22H,18H2,(H,23,24)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-][N+](=O)c3ccc(N=Nc2c(N)ccc1c2cc(cc1O)S([O-])(=O)=O)c(c3)C([O-])=O"}, {"compound_id": 3460156, "pref_name": "1-AMINO-3-[2-(4-METHOXYPHENOXY)-6-METHYLQUINOLIN-3-YL]-7-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "PBXDSQQTQQJVHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H22N6O2/c1-17-4-10-25-19(12-17)14-22(31(36-25)39-21-8-6-20(38-3)7-9-21)28-23(15-32)29(34)37-27-11-5-18(2)13-26(27)35-30(37)24(28)16-33/h4-14H,34H2,1-3H3", "smiles": "COc1ccc(Oc2nc3ccc(C)cc3cc2c4c(C#N)c(N)n5c6ccc(C)cc6nc5c4C#N)cc1"}, {"compound_id": 3229345, "pref_name": "2-(1-NAPHTHYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "PNPLRTWSLDSFET-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N2O/c1-2-8-14(9-3-1)17-19-20-18(21-17)16-12-6-10-13-7-4-5-11-15(13)16/h1-12H", "smiles": "o1c(nnc1c1c2ccccc2ccc1)c1ccccc1"}, {"compound_id": 3198874, "pref_name": "2,3,7-TRICHLORODIBENZOFURAN", "inchikey": "CKXMNTLGGAOERF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-1-2-7-8-4-9(14)10(15)5-12(8)16-11(7)3-6/h1-5H", "smiles": "ClC1=CC=C2C(OC3=CC(Cl)=C(Cl)C=C23)=C1"}, {"compound_id": 3452385, "pref_name": "2-(5-(5-(2,4-DICHLOROPHENYL)FURAN-2-YL)-3-(3,4-DIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-4-(4-NITROPHENYL)THIAZOLE", "inchikey": "WFQZHOHCGAKMLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22Cl2N4O5S/c1-39-28-10-5-18(13-29(28)40-2)23-15-25(27-12-11-26(41-27)21-9-6-19(31)14-22(21)32)35(34-23)30-33-24(16-42-30)17-3-7-20(8-4-17)36(37)38/h3-14,16,25H,15H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2=NN(C(C2)c3oc(cc3)c4ccc(Cl)cc4Cl)c5nc(cs5)c6ccc(cc6)[N+](=O)[O-]"}, {"compound_id": 3443493, "pref_name": "EUSTIFOLINE-D", "inchikey": "HRTVORNLCGTMQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO/c1-9-2-3-12-11(8-9)15-10-6-7-17-14(10)5-4-13(15)16-12/h2-8,16H,1H3", "smiles": "Cc1ccc2[nH]c3ccc4occc4c3c2c1"}, {"compound_id": 3439483, "pref_name": "ETHYL(7-CYANO-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZIN-6-YL)IMIDOFORMATE", "inchikey": "YKTGELIFPVBULJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4O3/c1-2-22-14(17)13-11(10-16)12-4-3-5-19(12)15(13,20)18-6-8-21-9-7-18/h13,17,20H,2-9H2,1H3", "smiles": "CCOC(=N)C1C(=C2CCCN2C1(O)N3CCOCC3)C#N"}, {"compound_id": 2321315, "pref_name": "FLUOROMISONIDAZOLE", "inchikey": "HIIJZYSUEJYLMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2", "smiles": "O=[N+]([O-])c1nccn1CC(O)CF"}, {"compound_id": 2324792, "pref_name": "AVOTACICLIB", "inchikey": "VFVAQKKPFOPZEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N7O/c14-12-16-5-3-8(19-12)7-1-2-10(21)11(18-7)9-4-6-17-13(15)20-9/h1-6,21H,(H2,14,16,19)(H2,15,17,20)", "smiles": "Nc1nccc(-c2ccc(O)c(-c3ccnc(N)n3)n2)n1"}, {"compound_id": 3427326, "pref_name": "2-(4-NITRO-PHENYL)-CHROMEN-4-ONE ", "inchikey": "CKSVYVHLZNMXLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9NO4/c17-13-9-15(20-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16(18)19/h1-9H", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2"}, {"compound_id": 3217551, "pref_name": "BENZENE, 1,4-DIETHOXY-2-NITRO-", "inchikey": "AUCRWWWSFGZHBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4/c1-3-14-8-5-6-10(15-4-2)9(7-8)11(12)13/h5-7H,3-4H2,1-2H3", "smiles": "CCOc1cc(c(OCC)cc1)[N+](=O)[O-]"}, {"compound_id": 3450531, "pref_name": "IOXYNIL OCTANOATE", "inchikey": "QBEXFUOWUYCXNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3", "smiles": "CCCCCCCC(=O)Oc1c(I)cc(cc1I)C#N"}, {"compound_id": 3433089, "pref_name": "3-(BUTYLAMINO)-5-METHOXY-2-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "WCMVRLBRQDTBHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO3/c1-4-5-9-17-14-10(2)15(18)11-7-6-8-12(20-3)13(11)16(14)19/h6-8,17H,4-5,9H2,1-3H3", "smiles": "CCCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O"}, {"compound_id": 3229849, "pref_name": "TRISODIUM 2-[[4-[[4-[(4-CHLORO-6-PHENYL-1,3,5-TRIAZIN-2-YL)AMINO]-7-SULPHONATO-1-NAPHTHYL]AZO]-2,5-DIMETHYLPHENYL]AZO]BENZENE-1,4-DISULPHONATE", "inchikey": "FELODSAGZQMQRQ-UHFFFAOYSA-K", "inchi": "InChI=1/C33H25ClN8O9S3.3Na/c1-18-15-28(41-42-29-17-22(53(46,47)48)9-13-30(29)54(49,50)51)19(2)14-27(18)40-39-26-12-11-25(23-10-8-21(16-24(23)26)52(43,44)45)35-33-37-31(36-32(34)38-33)20-6-4-3-5-7-20;;;/h3-17H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,35,36,37,38);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=CC(=C(N=NC3=CC=C(NC4=NC(Cl)=NC(=N4)C=5C=CC=CC5)C=6C=CC(=CC36)S(=O)(=O)[O-])C=C2C)C)=C1)S(=O)(=O)[O-]"}, {"compound_id": 3210920, "pref_name": "6-FLUORO-2-METHYLQUINOLIN-4-OL", "inchikey": "BKXCHVFCJZJATJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8FNO/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6/h2-5H,1H3,(H,12,13)", "smiles": "FC=1C=CC=2N=C(C=C(O)C2C1)C"}, {"compound_id": 3230511, "pref_name": "ASPARASAPONIN I", "inchikey": "LVTJOONKWUXEFR-YFQJTNJMSA-N", "inchi": "InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1", "smiles": "C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3443286, "pref_name": "RAC-3-BENZYL-5-METHYL-2-(4-METHYLSUFONYLPHENYL)-1,3-THIAZOLIDINE 4(5H)-ONE", "inchikey": "NLQDMVIWLORNET-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO3S2/c1-13-17(20)19(12-14-6-4-3-5-7-14)18(23-13)15-8-10-16(11-9-15)24(2,21)22/h3-11,13,18H,12H2,1-2H3", "smiles": "CC1SC(N(Cc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3430404, "pref_name": "4-HYDROXYHYDROCINNAMIC ACID METHYL ESTER", "inchikey": "XRAMJHXWXCMGJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,11H,4,7H2,1H3", "smiles": "COC(=O)CCc1ccc(O)cc1"}, {"compound_id": 3236303, "pref_name": "DODEC-3-EN-1-AL", "inchikey": "HBBONAOKVLYWBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10,12H,2-8,11H2,1H3", "smiles": "CCCCCCCCC=CCC=O"}, {"compound_id": 3239086, "pref_name": "(2Z)-2-(5-AMINO-1,2,4-THIADIAZOL-3-YL)-2-ETHOXYIMINOACETIC ACID", "inchikey": "UFTDZEXQFNFPFR-OQFOIZHKSA-N", "inchi": "COMPOUND SUMMARY (Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetic acid PubChem CID\t10353257 Structure\t (Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetic acid_small.png (Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetic acid_3D_Structure.png Find Similar Structures Molecular Formula\tC6H8N4O3S Synonyms\t 75028-24-9  (Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetic acid  (Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetic acid  (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetic acid  C6H8N4O3S  More... Molecular Weight\t 216.22  Dates\t Modify 2022-08-27  Create 2006-10-25  1Structures\tHelpNew Window 1.12D Structure\tHelpNew Window Find Similar Structures Get Image Download Chemical Structure Depiction (Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetic acid.png Full screen Zoom in Zoom out PubChem 1.23D Conformer\tHelpNew Window PubChem 2Names and Identifiers\tHelpNew Window 2.1Computed Descriptors\tHelpNew Window 2.1.1IUPAC Name\tHelpNew Window (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetic acid  Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07) PubChem 2.1.2InChI\tHelpNew Window InChI=1S/C6H8N4O3S/c1-2-13-9-3(5(11)12)4-8-6(7)14-10-4/h2H2,1H3,(H,11,12)(H2,7,8,10)/b9-3-", "smiles": "NC1=NC(=NS1)/C(/C(=O)O)=N/OCC"}, {"compound_id": 3199097, "pref_name": "5-METHYLFURAN-3(2H)-ONE", "inchikey": "DFZCBMOGIYUCLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O2/c1-4-2-5(6)3-7-4/h2H,3H2,1H3", "smiles": "CC1=CC(=O)CO1"}, {"compound_id": 3232379, "pref_name": "4-HYDROXY-3-METHOXYCINNAMALDEHYDE", "inchikey": "DKZBBWMURDFHNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+", "smiles": "COc1cc(/C=C/C=O)ccc1O"}, {"compound_id": 3449200, "pref_name": "(Z)-2-METHOXYETHYL 3-(4-((2-CHLOROTHIAZOL-5-YL)METHOXY)-3-METHOXYBENZYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "UCARWHIUESEEEM-JZJYNLBNSA-N", "inchi": "InChI=1S/C22H26ClN3O5S/c1-14(2)20(17(10-24)21(27)30-8-7-28-3)25-11-15-5-6-18(19(9-15)29-4)31-13-16-12-26-22(23)32-16/h5-6,9,12,14,25H,7-8,11,13H2,1-4H3/b20-17-", "smiles": "COCCOC(=O)\\C(=C(/NCc1ccc(OCc2cnc(Cl)s2)c(OC)c1)\\C(C)C)\\C#N"}, {"compound_id": 3233826, "pref_name": "(R)-(-)-4-PHENYL-2-OXAZOLIDINONE", "inchikey": "QDMNNMIOWVJVLY-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m0/s1", "smiles": "O=C1N[C@@H](CO1)c2ccccc2"}, {"compound_id": 3217416, "pref_name": "BENZOIC ACID, 3-METHYLPHENYL ESTER", "inchikey": "XYKFCIJKMCQULO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c1-11-6-5-9-13(10-11)16-14(15)12-7-3-2-4-8-12/h2-10H,1H3", "smiles": "Cc1cc(OC(=O)c2ccccc2)ccc1"}, {"compound_id": 3439633, "pref_name": "6-AMINO-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZINE-7-CARBONITRILE", "inchikey": "DZNVGWGOMFZDSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N4O2/c13-8-9-10-2-1-3-16(10)12(17,11(9)14)15-4-6-18-7-5-15/h11,17H,1-7,14H2", "smiles": "NC1C(=C2CCCN2C1(O)N3CCOCC3)C#N"}, {"compound_id": 3224172, "pref_name": "2-[[4-CHLORO-6-ISOPROPOXY-1,3,5-TRIAZIN-2-YL]AMINO]-5-[[1-ETHYL-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-5-(SULPHOMETHYL)-3-PYRIDYL]AZO]-BENZENE-1,4-DISULPHONIC ACID", "inchikey": "QNRKVKUHKXUIIN-UHFFFAOYSA-N", "inchi": "InChI=1/C21H24ClN7O12S3/c1-5-29-17(30)11(8-42(32,33)34)10(4)16(18(29)31)28-27-13-7-14(43(35,36)37)12(6-15(13)44(38,39)40)23-20-24-19(22)25-21(26-20)41-9(2)3/h6-7,9,31H,5,8H2,1-4H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,23,24,25,26)", "smiles": "O=C1C(=C(C(N=NC=2C=C(C(=CC2S(=O)(=O)O)NC=3N=C(Cl)N=C(N3)OC(C)C)S(=O)(=O)O)=C(O)N1CC)C)CS(=O)(=O)O"}, {"compound_id": 3218863, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 8 EO", "inchikey": "ZOSJIWVENDWTKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H76O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-42-21-23-44-25-27-46-29-31-48-33-34-49-32-30-47-28-26-45-24-22-43-20-18-38(41)50-36-37(40)35-39/h37,39-40H,2-36H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3444536, "pref_name": "3-BENZYL-2-[N'-(4-METHYL-BENZYLIDENE)-HYDRAZINO]-3H-QUINAZOLIN-4-ONE", "inchikey": "BNGHIHMYGBIZPM-BUVRLJJBSA-N", "inchi": "InChI=1S/C23H20N4O/c1-17-11-13-18(14-12-17)15-24-26-23-25-21-10-6-5-9-20(21)22(28)27(23)16-19-7-3-2-4-8-19/h2-15H,16H2,1H3,(H,25,26)/b24-15+", "smiles": "Cc1ccc(\\C=N\\NC2=Nc3ccccc3C(=O)N2Cc4ccccc4)cc1"}, {"compound_id": 3234279, "pref_name": "BENZALDEHYDE, (PHENYLMETHYLENE)HYDRAZONE", "inchikey": "CWLGEPSKQDNHIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-12H", "smiles": "C(=NN=Cc1ccccc1)c1ccccc1"}, {"compound_id": 3209134, "pref_name": "UREA, 1,3-DIISOBUTYL-2-THIO-", "inchikey": "YFIXICPADGNMGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20N2S/c1-7(2)5-10-9(12)11-6-8(3)4/h7-8H,5-6H2,1-4H3,(H2,10,11,12)", "smiles": "CC(C)CNC(=S)NCC(C)C"}, {"compound_id": 3434668, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-(4,4,4-TRIFLUORO-3-HYDROXYBUTYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "VYYWAOADGSJHLU-XDHOZWIPSA-N", "inchi": "InChI=1S/C13H15ClF3N5O3/c14-11-2-1-9(7-18-11)8-21-6-5-20(12(21)19-22(24)25)4-3-10(23)13(15,16)17/h1-2,7,10,23H,3-6,8H2/b19-12+", "smiles": "OC(CCN1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3207592, "pref_name": "METHYL 3-OXOVALERATE", "inchikey": "XJMIXEAZMCTAGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-3-5(7)4-6(8)9-2/h3-4H2,1-2H3", "smiles": "CCC(=O)CC(=O)OC"}, {"compound_id": 3431703, "pref_name": "CYCLOPENTANAMINE", "inchikey": "NISGSNTVMOOSJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2", "smiles": "NC1CCCC1"}, {"compound_id": 3260031, "pref_name": "METHIOCARB SULFONE", "inchikey": "RJBJMKAMQIOAML-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13)", "smiles": "CNC(=O)Oc1cc(C)c(c(C)c1)S(C)(=O)=O"}, {"compound_id": 3455104, "pref_name": "N-(4-SEC-BUTYLBENZYL)-2-METHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "OFIXOUKDZZEXSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O/c1-4-13(2)15-10-8-14(9-11-15)12-20-19(23)18-16-6-5-7-17(16)21-22(18)3/h8-11,13H,4-7,12H2,1-3H3,(H,20,23)", "smiles": "CCC(C)c1ccc(CNC(=O)c2c3CCCc3nn2C)cc1"}, {"compound_id": 3431062, "pref_name": "N-(PYRIDIN-3-YLMETHYL)-3-(PYRIDIN-4-YL)IMIDAZO[1,2-B]PYRIDAZIN-6-AMINE", "inchikey": "OEFPVLZQWCFOQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N6/c1-2-13(10-19-7-1)11-20-16-3-4-17-21-12-15(23(17)22-16)14-5-8-18-9-6-14/h1-10,12H,11H2,(H,20,22)", "smiles": "C(Nc1ccc2ncc(c3ccncc3)n2n1)c4cccnc4"}, {"compound_id": 3228246, "pref_name": "BENZAMIDE, N-CYANO-", "inchikey": "DBFAKALHTSOYSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O/c9-6-10-8(11)7-4-2-1-3-5-7/h1-5H,(H,10,11)", "smiles": "O=C(NC#N)c1ccccc1"}, {"compound_id": 3223525, "pref_name": "BENZOIC ACID, 3,5-BIS(ACETYLAMINO)-", "inchikey": "GEDTXYBZWNEYAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17)", "smiles": "CC(=O)Nc1cc(NC(C)=O)cc(c1)C(O)=O"}, {"compound_id": 3197128, "pref_name": "CIS,TRANS-4-METHOXYCINNAMONITRILE", "inchikey": "CNBCNHHPIBKYBO-NSCUHMNNSA-N", "inchi": "InChI=1/C10H9NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7H,1H3", "smiles": "N#CC=CC1=CC=C(OC)C=C1"}, {"compound_id": 3261417, "pref_name": "NITROVIN", "inchikey": "XQCFHQBGMWUEMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)", "smiles": "NC(=NN=C(/C=C/c1ccc(o1)[N+](=O)[O-])/C=C/c1ccc(o1)[N+](=O)[O-])N"}, {"compound_id": 3250823, "pref_name": "NORACYMETHADOL", "inchikey": "VWCUGCYZZGRKEE-UHFFFAOYSA-N", "inchi": "InChI=1/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3", "smiles": "O=C(OC(CC)C(C=1C=CC=CC1)(C=2C=CC=CC2)CC(NC)C)C"}, {"compound_id": 3200420, "pref_name": "4-AMINO-P-UREIDODIPHENYLSULFONE", "inchikey": "UPWPBIUUSLIWAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3S/c14-9-1-5-11(6-2-9)20(18,19)12-7-3-10(4-8-12)16-13(15)17/h1-8H,14H2,(H3,15,16,17)", "smiles": "NC(=O)Nc1ccc(cc1)[S](=O)(=O)c2ccc(N)cc2"}, {"compound_id": 3195138, "pref_name": "2-PROPYLHEPTYL 2-METHYLPROP-2-ENOATE", "inchikey": "UKQUXDRVODMRIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-5-7-8-10-13(9-6-2)11-16-14(15)12(3)4/h13H,3,5-11H2,1-2,4H3", "smiles": "CCCCCC(CCC)COC(=O)C(C)=C"}, {"compound_id": 2318757, "pref_name": "LEVAMLODIPINE MALEATE", "inchikey": "TZNOWAJJWCGILX-HNUXRKMMSA-N", "inchi": "InChI=1S/C20H25ClN2O5.C4H4O4/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-3(6)1-2-4(7)8/h5-8,17,23H,4,9-11,22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m0./s1", "smiles": "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 2125625, "pref_name": "ZINC CHLORIDE", "inchikey": "JIAARYAFYJHUJI-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2", "smiles": "[Cl-].[Cl-].[Zn+2]"}, {"compound_id": 3443260, "pref_name": "(S)-METHYL 2-(2-(6,7-DIMETHOXY-3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)ACETAMIDO)-3-PHENYLPROPANOATE", "inchikey": "FROPAFUNPMMBAS-KRWDZBQOSA-N", "inchi": "InChI=1S/C23H25N3O6/c1-14-22(28)26(18-12-20(31-3)19(30-2)11-16(18)24-14)13-21(27)25-17(23(29)32-4)10-15-8-6-5-7-9-15/h5-9,11-12,17H,10,13H2,1-4H3,(H,25,27)/t17-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)CN2C(=O)C(=Nc3cc(OC)c(OC)cc23)C"}, {"compound_id": 3239593, "pref_name": "(E)-1,1,1,2,3,4,4,4-OCTAFLUOROBUT-2-ENE", "inchikey": "WSJULBMCKQTTIG-OWOJBTEDSA-N", "inchi": "InChI=1/C4F8/c5-1(3(7,8)9)2(6)4(10,11)12", "smiles": "FC(=C(F)/C(F)(F)F)C(F)(F)F"}, {"compound_id": 3445092, "pref_name": "3-(2-OXO-1,2-DIHYDRO-INDOLYDENESEMICARBAZONE)-2-PHENYL-3H-QUINAZOLIN-4-ONE", "inchikey": "YZDBJVDRZLPLIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16N6O3/c30-21-19(15-10-4-6-12-17(15)25-21)26-27-23(32)28-29-20(14-8-2-1-3-9-14)24-18-13-7-5-11-16(18)22(29)31/h1-13H,(H,25,26,30)(H2,27,28,32)", "smiles": "O=C(N\\N=C/1\\C(=O)Nc2ccccc12)NN3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3246173, "pref_name": "CHOLEST-5-EN-3\u00df-YL CROTONATE", "inchikey": "WAPKZPLWLMQRHV-SSGLBJFFSA-N", "inchi": "InChI=1/C31H50O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h7,9,12,21-22,24-28H,8,10-11,13-20H2,1-6H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C=CC"}, {"compound_id": 3210400, "pref_name": "ISONIPECOTONITRILE, 4-HYDROXY-1-PHENETHYL-", "inchikey": "XIUVZQCJSZGEJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O/c15-12-14(17)7-10-16(11-8-14)9-6-13-4-2-1-3-5-13/h1-5,17H,6-11H2", "smiles": "OC1(CCN(CCc2ccccc2)CC1)C#N"}, {"compound_id": 3205057, "pref_name": "4-ETHOXY-N-METHYL-N-PHENYLANILINE", "inchikey": "GXTYWFWNCDJBDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO/c1-3-17-15-11-9-14(10-12-15)16(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3", "smiles": "CCOc1ccc(cc1)N(C)c1ccccc1"}, {"compound_id": 3195610, "pref_name": "(1-PHENYLCYCLOPROPYL)METHYL ISOTHIOCYANATE", "inchikey": "LOQAGKKIXWJZSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NS/c13-9-12-8-11(6-7-11)10-4-2-1-3-5-10/h1-5H,6-8H2", "smiles": "S=C=NCC1(C=2C=CC=CC2)CC1"}, {"compound_id": 3200978, "pref_name": "CGA 179944", "inchikey": "MFGQUIFCNUUDBI-UHFFFAOYSA-N", "smiles": "C1=C(C=C(C(=C1)C(CN2C=NC=N2)C(=O)O)Cl)Cl"}, {"compound_id": 3199139, "pref_name": "1,2,3,6,7,8-HEXACHLORODIBENZO-P-DIOXIN (1,2,3,6,7,8-HXCDD)", "inchikey": "YCLUIPQDHHPDJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-6-2-4(14)8(16)10(18)12(6)19-5/h1-2H", "smiles": "ClC1=CC2=C(OC3=CC(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl"}, {"compound_id": 3252643, "pref_name": "5-CHLORO-N-ETHYL-4,8-DIHYDROXY-1-METHYL-2-OXO-N-PHENYL-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "KBIYOPLLPLGYEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O4/c1-3-22(11-7-5-4-6-8-11)19(26)15-17(24)14-12(20)9-10-13(23)16(14)21(2)18(15)25/h4-10,23-24H,3H2,1-2H3", "smiles": "CCN(c1ccccc1)C(=O)c1c(c2c(ccc(c2n(C)c1=O)O)Cl)O"}, {"compound_id": 3456561, "pref_name": "4-(4-BROMOPHENYL)-1,2-TRIMETHYLENE-1,2,4-TRIAZOLIDINE-3,5-DIONE", "inchikey": "FZZYEFJJQQVEDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10BrN3O2/c12-8-2-4-9(5-3-8)15-10(16)13-6-1-7-14(13)11(15)17/h2-5H,1,6-7H2", "smiles": "Brc1ccc(cc1)N2C(=O)N3CCCN3C2=O"}, {"compound_id": 3227356, "pref_name": "FENPIPALONE", "inchikey": "YUORBURTMIUPMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O2/c1-18-13-16(21-17(18)20)9-12-19-10-7-15(8-11-19)14-5-3-2-4-6-14/h2-7,16H,8-13H2,1H3", "smiles": "CN1CC(CCN2CCC(=CC2)c3ccccc3)OC1=O"}, {"compound_id": 3225480, "pref_name": "DIMETHADIONE", "inchikey": "JYJFNDQBESEHJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)", "smiles": "CC1(C)OC(=O)NC1=O"}, {"compound_id": 3261380, "pref_name": "1-BROMO-4-(4-ETHYLCYCLOHEXYL)BENZENE", "inchikey": "UZNPLXSOLSAKGB-PKSXOLNLSA-N", "inchi": "InChI=1S/C14H19Br/c1-2-11-3-5-12(6-4-11)13-7-9-14(15)10-8-13/h7-12H,2-6H2,1H3/t11-,12?", "smiles": "CC[C@H]1CCC(CC1)c1ccc(Br)cc1"}, {"compound_id": 3250141, "pref_name": "PYRIDINE, 2,3,5,6-TETRACHLORO-4-(METHYLTHIO)-", "inchikey": "FETMKMGDUQNPLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl4NS/c1-12-4-2(7)5(9)11-6(10)3(4)8/h1H3", "smiles": "CSc1c(Cl)c(Cl)nc(Cl)c1Cl"}, {"compound_id": 3211954, "pref_name": "ACEANTHRYLENO[2,1-A]ACEANTHRYLENE-5,13-DIONE, 3,11-DICHLORO-", "inchikey": "JJDXRBHQZOUEAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H12Cl2O2/c31-13-7-9-15-21(11-13)29(33)19-5-1-3-17-23(19)25(15)28-18-4-2-6-20-24(18)26(27(17)28)16-10-8-14(32)12-22(16)30(20)34/h1-12H", "smiles": "Clc1cc2c(cc1)c1=c3c(cccc3c2=O)c2c1c1cccc3c1=c2c1ccc(Cl)cc1c3=O"}, {"compound_id": 3203182, "pref_name": "2-BUTYL-5-FORMYLIMIDAZOLE", "inchikey": "PTHGVOCFAZSNNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5-6H,2-4H2,1H3,(H,9,10)", "smiles": "CCCCc1ncc([nH]1)C=O"}, {"compound_id": 3223965, "pref_name": "NELTENEXINE", "inchikey": "SSLHKNBKUBAHJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20Br2N2O2S/c19-12-8-11(10-21-13-3-5-14(23)6-4-13)17(15(20)9-12)22-18(24)16-2-1-7-25-16/h1-2,7-9,13-14,21,23H,3-6,10H2,(H,22,24)", "smiles": "OC1CCC(CC1)NCc2cc(Br)cc(Br)c2NC(=O)c3sccc3"}, {"compound_id": 3447923, "pref_name": "N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "KSQUFUBDPMGWRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N3O3/c1-5-17-14-18(23(4)22-17)20(24)21-10-12-26-19-8-7-16(13-15(19)3)9-11-25-6-2/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,21,24)", "smiles": "CCOCCc1ccc(OCCNC(=O)c2cc(CC)nn2C)c(C)c1"}, {"compound_id": 3201640, "pref_name": "2-ETHOXY-4-[2-[[1-[2-(4-HYDROXYBUTYLAMINO)PHENYL]-3-METHYLBUTYL]AMINO]-2-OXOETHYL]BENZOIC ACID", "inchikey": "KAVQVMXQUQWQJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O5/c1-4-33-24-16-19(11-12-21(24)26(31)32)17-25(30)28-23(15-18(2)3)20-9-5-6-10-22(20)27-13-7-8-14-29/h5-6,9-12,16,18,23,27,29H,4,7-8,13-15,17H2,1-3H3,(H,28,30)(H,31,32)", "smiles": "CCOc1cc(ccc1C(=O)O)CC(=NC(CC(C)C)c1ccccc1NCCCCO)O"}, {"compound_id": 3427625, "pref_name": "(S)-METHYL BUTYL(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)CARBAMATE ", "inchikey": "FCZXEHBROANXDI-RUZDIDTESA-N", "inchi": "InChI=1S/C28H41N3O4S/c1-4-5-19-31(28(32)35-3)26-17-21-30(22-18-26)20-16-25(24-12-8-6-9-13-24)23-29(2)36(33,34)27-14-10-7-11-15-27/h6-15,25-26H,4-5,16-23H2,1-3H3/t25-/m1/s1", "smiles": "CCCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OC"}, {"compound_id": 3454691, "pref_name": "(E)-2-(2-((BIPHENYL-3-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "FGSQGBSRNZTSIM-YYDJUVGSSA-N", "inchi": "InChI=1S/C23H22N2O3/c1-24-23(26)22(25-27-2)21-14-7-6-11-19(21)16-28-20-13-8-12-18(15-20)17-9-4-3-5-10-17/h3-15H,16H2,1-2H3,(H,24,26)/b25-22+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(c2)c3ccccc3"}, {"compound_id": 3242097, "pref_name": "(6R-TRANS)-7-AMINO-3-(((1-(2-(DIMETHYLAMINO)ETHYL)-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "GXYPNLAGPFOZBS-LDYMZIIASA-N", "inchi": "InChI=1S/C13H19N7O3S2/c1-18(2)3-4-19-13(15-16-17-19)25-6-7-5-24-11-8(14)10(21)20(11)9(7)12(22)23/h8,11H,3-6,14H2,1-2H3,(H,22,23)/t8-,11-/m1/s1", "smiles": "CN(C)CCn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O"}, {"compound_id": 3214447, "pref_name": "TETRASODIUM 4,4'-BIS[[4-CHLORO-6-[(3-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "ALIFOMCVJCSNSI-YZNHWISSSA-J", "inchi": "InChI=1/C32H24Cl2N10O12S4.4Na/c33-27-39-29(35-19-3-1-5-23(13-19)57(45,46)47)43-31(41-27)37-21-11-9-17(25(15-21)59(51,52)53)7-8-18-10-12-22(16-26(18)60(54,55)56)38-32-42-28(34)40-30(44-32)36-20-4-2-6-24(14-20)58(48,49)50;;;;/h1-16H,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC=C(C=CC4=CC=C(C=C4S(=O)(=O)[O-])NC=5N=C(Cl)N=C(N5)NC6=CC=CC(=C6)S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-]"}, {"compound_id": 3194595, "pref_name": "1,2,4-TRIAZINE, 5,6-DIPHENYL-3-(2-PYRIDINYL)-", "inchikey": "OTMYLOBWDNFTLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N4/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-24-20(22-18)17-13-7-8-14-21-17/h1-14H", "smiles": "c1ccc(cc1)c1nnc(nc1c1ccccc1)c1ccccn1"}, {"compound_id": 3430733, "pref_name": "7-(2,6-DIMETHYLMORPHOLINO)-1-(4-FLUOROPHENYL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "ITRKMACHYHKVNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20FN3O6/c1-12-9-24(10-13(2)32-12)19-8-18-16(7-20(19)26(30)31)21(27)17(22(28)29)11-25(18)15-5-3-14(23)4-6-15/h3-8,11-13H,9-10H2,1-2H3,(H,28,29)", "smiles": "CC1CN(CC(C)O1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2[N+](=O)[O-])c4ccc(F)cc4"}, {"compound_id": 3255818, "pref_name": "1,?-PROPANEDIOL, 2(OR 3)-(2-PROPENYLOXY)-", "inchikey": "IGDCJKDZZUALAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-2-3-9-6(4-7)5-8/h2,6-8H,1,3-5H2", "smiles": "OCC(CO)OCC=C"}, {"compound_id": 3455118, "pref_name": "N-(4-TERT-BUTYLBENZYL)-2-ISOPROPYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "RONKDMJBGYFLIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N3O/c1-14(2)24-19(17-7-6-8-18(17)23-24)20(25)22-13-15-9-11-16(12-10-15)21(3,4)5/h9-12,14H,6-8,13H2,1-5H3,(H,22,25)", "smiles": "CC(C)n1nc2CCCc2c1C(=O)NCc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3204544, "pref_name": "3\u00df-[(2,6-DIDEOXY-3,4-O-ISOPROPYLIDENE-\u00df-D-RIBO-HEXOPYRANOSYL)OXY]-14,16\u00df-DIHYDROXY-5\u00df-CARD-20(22)-ENOLIDE 16-FORMATE", "inchikey": "RHUWHHKCSPTUNK-UHFFFAOYSA-N", "inchi": "InChI=1/C33H48O9/c1-18-29-24(41-30(2,3)42-29)14-27(39-18)40-21-8-10-31(4)20(13-21)6-7-23-22(31)9-11-32(5)28(19-12-26(35)37-16-19)25(38-17-34)15-33(23,32)36/h12,17-18,20-25,27-29,36H,6-11,13-16H2,1-5H3", "smiles": "O=COC1CC2(O)C3CCC4CC(OC5OC(C)C6OC(OC6C5)(C)C)CCC4(C)C3CCC2(C)C1C7=CC(=O)OC7"}, {"compound_id": 3258673, "pref_name": "TERT-BUTYLOXYCARBONYL-L-HISTIDINE", "inchikey": "AYMLQYFMYHISQO-QMMMGPOBSA-N", "inchi": "InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m0/s1", "smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]"}, {"compound_id": 3248910, "pref_name": "DISODIUM 4,4'-BIS(5-HYDROXY-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YLAZO)-1,1'-BIPHENYL-2,6'-DISULPHONATE", "inchikey": "JPGWZMZHSAJJCL-UHFFFAOYSA-L", "inchi": "InChI=1/C32H26N8O8S2.2Na/c1-19-29(31(41)39(37-19)23-9-5-3-6-10-23)35-33-21-13-15-25(27(17-21)49(43,44)45)26-16-14-22(18-28(26)50(46,47)48)34-36-30-20(2)38-40(32(30)42)24-11-7-4-8-12-24;;/h3-18,41-42H,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C(N=NC2=C(O)N(N=C2C)C=3C=CC=CC3)C=CC1C4=CC=C(N=NC5=C(O)N(N=C5C)C=6C=CC=CC6)C=C4S(=O)(=O)[O-]"}, {"compound_id": 3252081, "pref_name": "TERT-BUTYL PHENYL KETONE", "inchikey": "OECPUBRNDKXFDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8H,1-3H3", "smiles": "CC(C)(C)C(=O)C1=CC=CC=C1"}, {"compound_id": 3255549, "pref_name": "1,1,1,3,5,5,5-HEPTAMETHYL-3-[(TRIMETHYLSILYL)OXY]TRISILOXANE", "inchikey": "RGMZNZABJYWAEC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H30O3Si4/c1-14(2,3)11-17(10,12-15(4,5)6)13-16(7,8)9/h1-10H3", "smiles": "O([Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)[Si](C)(C)C"}, {"compound_id": 3441551, "pref_name": "1,4-DIPROPOXYBENZENE", "inchikey": "PASBRBFJGLGYIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-3-9-13-11-5-7-12(8-6-11)14-10-4-2/h5-8H,3-4,9-10H2,1-2H3", "smiles": "CCCOc1ccc(OCCC)cc1"}, {"compound_id": 3451368, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N'-((5-METHYLTHIOPHEN-2-YL)METHYLENE)PROPANEHYDRAZIDE", "inchikey": "HSSSYVJXNUECEU-GXHLCREISA-N", "inchi": "InChI=1S/C15H13Cl3N2O2S/c1-8-3-4-10(23-8)7-19-20-15(21)9(2)22-14-6-12(17)11(16)5-13(14)18/h3-7,9H,1-2H3,(H,20,21)/b19-7-", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)N\\N=C/c2ccc(C)s2"}, {"compound_id": 3239453, "pref_name": "7,8-EPOXYOCTENE", "inchikey": "UKTHULMXFLCNAV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c1-2-3-4-5-6-8-7-9-8/h2,8H,1,3-7H2", "smiles": "O1CC1CCCCC=C"}, {"compound_id": 3235858, "pref_name": "METHETOIN", "inchikey": "NEGMMKYAVYNLCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)13-11(16)14(12)2/h4-8H,3H2,1-2H3,(H,13,15,16)", "smiles": "CCC1(C(=O)NC(=O)N1C)C2=CC=CC=C2"}, {"compound_id": 3431435, "pref_name": "ISONICOTINOYLHYDRAZONE OF ACETOPHENONE", "inchikey": "KBNUSICRUXGHRJ-LFIBNONCSA-N", "inchi": "InChI=1S/C14H13N3O/c1-11(12-5-3-2-4-6-12)16-17-14(18)13-7-9-15-10-8-13/h2-10H,1H3,(H,17,18)/b16-11+", "smiles": "C\\C(=N/NC(=O)c1ccncc1)\\c2ccccc2"}, {"compound_id": 3249609, "pref_name": "1,3-DI-9H-XANTHEN-9-YLUREA", "inchikey": "XWEYDSIYIFOLQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20N2O3/c30-27(28-25-17-9-1-5-13-21(17)31-22-14-6-2-10-18(22)25)29-26-19-11-3-7-15-23(19)32-24-16-8-4-12-20(24)26/h1-16,25-26H,(H2,28,29,30)", "smiles": "O=C(NC1c2c(Oc3c1cccc3)cccc2)NC1c2c(Oc3c1cccc3)cccc2"}, {"compound_id": 3237733, "pref_name": "1-(2-PROPYNYL)CYCLOHEXAN-1-OL", "inchikey": "CVFVGPVYIWNTJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-2-6-9(10)7-4-3-5-8-9/h1,10H,3-8H2", "smiles": "OC1(CC#C)CCCCC1"}, {"compound_id": 3436765, "pref_name": "3-CYANO-6-(3,4-DIMETHOXYPHENYL)-N-(4-FLUOROPHENYL)-4-(1-METHYL-1H-PYRROL-2-YL)-2-OXOPYRIDINE-1(2H)-CARBOTHIOAMIDE", "inchikey": "IGDTXPLJGSFIBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21FN4O3S/c1-30-12-4-5-21(30)19-14-22(16-6-11-23(33-2)24(13-16)34-3)31(25(32)20(19)15-28)26(35)29-18-9-7-17(27)8-10-18/h4-14H,1-3H3,(H,29,35)", "smiles": "COc1ccc(cc1OC)C2=CC(=C(C#N)C(=O)N2C(=S)Nc3ccc(F)cc3)c4cccn4C"}, {"compound_id": 3450593, "pref_name": "N-(5-CHLORO-2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)PHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "ZXRYFLWSSDZFPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClF2N3O5S/c1-24-10-6-11(25-2)19-13(18-10)12(21)8-4-3-7(15)5-9(8)20-26(22,23)14(16)17/h3-6,12,14,20-21H,1-2H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2ccc(Cl)cc2NS(=O)(=O)C(F)F"}, {"compound_id": 3216093, "pref_name": "1,2-DICHLORO-4-FLUOROBENZENE", "inchikey": "QSDKXMVGRLVIQV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3Cl2F/c7-5-2-1-4(9)3-6(5)8/h1-3H", "smiles": "FC1=CC=C(Cl)C(Cl)=C1"}, {"compound_id": 3230945, "pref_name": "DISODIUM 5-[(4-ACETAMIDOPHENYL)AZO]-8-[(4-AMINO-7-SULPHONATONAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "HIUVZIHAVBCZMK-UHFFFAOYSA-L", "inchi": "InChI=1/C28H22N6O7S2.2Na/c1-16(35)30-17-2-4-18(5-3-17)31-32-26-12-13-28(24-15-20(43(39,40)41)7-9-22(24)26)34-33-27-11-10-25(29)21-8-6-19(14-23(21)27)42(36,37)38;;/h2-15H,29H2,1H3,(H,30,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N)C=4C=CC(=CC34)S(=O)(=O)[O-])C=5C=C(C=CC25)S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3449246, "pref_name": "4-ACETOXY-3-METHYL-2-VINYLQUINOLINE", "inchikey": "ALSWNJRAYUSQLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c1-4-12-9(2)14(17-10(3)16)11-7-5-6-8-13(11)15-12/h4-8H,1H2,2-3H3", "smiles": "CC(=O)Oc1c(C)c(C=C)nc2ccccc12"}, {"compound_id": 3434256, "pref_name": "4-(4-(TERT-BUTYL)PHENYL)-2-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOL-5-YL)-4,5-DIHYDROOXAZOLE", "inchikey": "DKCYXYKEDGFMOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24ClN3O/c1-6-14-16(20)17(23(5)22-14)18-21-15(11-24-18)12-7-9-13(10-8-12)19(2,3)4/h7-10,15H,6,11H2,1-5H3", "smiles": "CCc1nn(C)c(C2=NC(CO2)c3ccc(cc3)C(C)(C)C)c1Cl"}, {"compound_id": 3195749, "pref_name": "BIS(NEODECANOYLOXY)DIOCTYLSTANNANE", "inchikey": "NNVDGGDSRRQJMV-UHFFFAOYSA-L", "inchi": "InChI=1S/2C10H20O2.2C8H17.Sn/c2*1-9(2,3)6-7-10(4,5)8(11)12;2*1-3-5-7-8-6-4-2;/h2*6-7H2,1-5H3,(H,11,12);2*1,3-8H2,2H3;/q;;;;+2/p-2", "smiles": "CCCCCCCC[Sn](|[O]C(=O)C(C)(C)CCC(C)(C)C)(|[O]C(=O)C(C)(C)CCC(C)(C)C)CCCCCCCC;CCCCCCCC[Sn](CCCCCCCC)(OC(=O)C(C)(C)CCC(C)(C)C)OC(=O)C(C)(C)CCC(C)(C)C"}, {"compound_id": 2127158, "pref_name": "LEFAMULIN", "inchikey": "KPVIXBKIJXZQJX-FCEONZPQSA-N", "inchi": "InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1", "smiles": "C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O"}, {"compound_id": 3252384, "pref_name": "DITETRADECYL SUCCINATE", "inchikey": "QZTCMCYWQLXVRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-31(33)27-28-32(34)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCC"}, {"compound_id": 3197707, "pref_name": "2-[1-(TERT-BUTOXYCARBONYL)-4-PIPERIDYL]ACETIC ACID", "inchikey": "ZXFLMSIMHISJFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)", "smiles": "CC(C)(C)OC(=O)N1CCC(CC1)CC([O-])=O"}, {"compound_id": 3232064, "pref_name": "2-METHYLCYCLOPENTANONE", "inchikey": "ZIXLDMFVRPABBX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3", "smiles": "O=C1CCCC1C"}, {"compound_id": 2319781, "pref_name": "ARGININE GLUTAMATE", "inchikey": "RVEWUBJVAHOGKA-WOYAITHZSA-N", "inchi": "InChI=1S/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t4-;3-/m00/s1", "smiles": "N=C(N)NCCC[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O"}, {"compound_id": 3428336, "pref_name": "TERT-BUTYL 4'-((1-(5-BENZAMIDO-2-BROMOPHENYL)-3-ETHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "PLKVKLNGSGPVQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H33BrFN5O6S/c1-5-31-39-42(29-20-25(17-18-27(29)36)38-32(43)22-11-7-6-8-12-22)34(45)41(31)21-24-16-15-23(19-28(24)37)26-13-9-10-14-30(26)49(46,47)40-33(44)48-35(2,3)4/h6-20H,5,21H2,1-4H3,(H,38,43)(H,40,44)", "smiles": "CCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5ccccc5)ccc4Br"}, {"compound_id": 3446795, "pref_name": "[6-(2-PHENYLETHYL)-2-OXO-2H-PYRAN-4-YL]DIPHENYLPHOSPHINOTHIONATE", "inchikey": "WCDBIHMXGQMYPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21O5PS/c26-25-19-24(18-23(27-25)17-16-20-10-4-1-5-11-20)30-31(32,28-21-12-6-2-7-13-21)29-22-14-8-3-9-15-22/h1-15,18-19H,16-17H2", "smiles": "O=C1OC(=CC(=C1)OP(=S)(Oc2ccccc2)Oc3ccccc3)CCc4ccccc4"}, {"compound_id": 3259691, "pref_name": "MEDDC SULFINE ", "inchikey": "RSPAUUVFJFPEHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NOS2/c1-4-7(5-2)6(9-3)10-8/h4-5H2,1-3H3", "smiles": "CCN(CC)C(=S=O)SC"}, {"compound_id": 3234757, "pref_name": "ARSABENZENE", "inchikey": "XRFXFAVKXJREHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5As/c1-2-4-6-5-3-1/h1-5H", "smiles": "C1=CC=[As]C=C1"}, {"compound_id": 3223434, "pref_name": "3-AMINO-7-(DIMETHYLAMINO)-5-(2,4-DIMETHYLPHENYL)-1,4-DIMETHYLPHENAZINIUM CHLORIDE", "inchikey": "XSQKWHIBPHJAFM-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26N4.ClH/c1-14-7-10-21(15(2)11-14)28-22-13-18(27(5)6)8-9-20(22)26-23-16(3)12-19(25)17(4)24(23)28;/h7-13,25H,1-6H3;1H", "smiles": "[Cl-].N=1C=2C=CC(=CC2[N+](C=3C=CC(=CC3C)C)=C4C1C(=CC(N)=C4C)C)N(C)C"}, {"compound_id": 3428516, "pref_name": "3-((METHYL(3-(4-OXO-4H-CHROMEN-7-YLOXY)PROPYL)AMINO)METHYL)PHENYL PROPYLCARBAMATE ", "inchikey": "FUFMCGMUAVSMEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O5/c1-3-11-25-24(28)31-20-7-4-6-18(15-20)17-26(2)12-5-13-29-19-8-9-21-22(27)10-14-30-23(21)16-19/h4,6-10,14-16H,3,5,11-13,17H2,1-2H3,(H,25,28)", "smiles": "CCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3C(=O)C=COc3c2)c1"}, {"compound_id": 3248950, "pref_name": "(+)-DIHYDROCARVEOL", "inchikey": "KRCZYMFUWVJCLI-GUBZILKMSA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1", "smiles": "C[C@H]1CC[C@@H](C[C@@H]1O)C(=C)C"}, {"compound_id": 3199892, "pref_name": "AMISULPRIDE-MET 10 -305", "inchikey": "OUHUAUFJFKQLNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25ClN2O6/c1-2-16(14,5-3-4-7(16)6-15)12-10(19)8(17)9(18)11(22-12)13(20)21/h7-12,17-19H,2-6,15H2,1H3,(H,20,21)", "smiles": "NCC1N(C2C(C(C(C(O2)C(O)=O)O)O)O)(CCC1)(Cl)CC"}, {"compound_id": 3427436, "pref_name": "1,1,1-TRIFLUORO-3-((3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)(3-(M-TOLYLOXY)PHENYL)AMINO)PROPAN-2-OL ", "inchikey": "CLPUWZXVKKDOLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22F7NO3/c1-16-5-2-8-19(11-16)35-20-9-4-7-18(13-20)33(15-22(34)24(28,29)30)14-17-6-3-10-21(12-17)36-25(31,32)23(26)27/h2-13,22-23,34H,14-15H2,1H3", "smiles": "Cc1cccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)c1"}, {"compound_id": 3449343, "pref_name": "22-O-METHYL-CAPSICOSIDE D", "inchikey": "BOGJTFPGODXYAG-UPIICVHQSA-N", "inchi": "InChI=1S/C63H106O33/c1-23(21-84-55-47(79)43(75)39(71)32(16-64)87-55)8-13-63(83-5)24(2)37-31(96-63)15-29-27-7-6-25-14-26(9-11-61(25,3)28(27)10-12-62(29,37)4)86-57-49(81)45(77)51(36(20-68)91-57)92-60-54(53(42(74)35(19-67)90-60)94-56-46(78)38(70)30(69)22-85-56)95-59-50(82)52(41(73)34(18-66)89-59)93-58-48(80)44(76)40(72)33(17-65)88-58/h23-60,64-82H,6-22H2,1-5H3/t23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56+,57-,58+,59+,60+,61+,62+,63?/m1/s1", "smiles": "COC1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]1C)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O"}, {"compound_id": 3441374, "pref_name": "CIS-RAC-5-(2-HYDROXYETHYL)CYCLOPENT-2-ENOL", "inchikey": "JFKRLRMLBGHFHE-BQBZGAKWSA-N", "inchi": "InChI=1S/C7H12O2/c8-5-4-6-2-1-3-7(6)9/h1,3,6-9H,2,4-5H2/t6-,7-/m0/s1", "smiles": "OCC[C@@H]1CC=C[C@@H]1O"}, {"compound_id": 3211750, "pref_name": "ETHYL 5-CHLOROINDOLE-2-CARBOXYLATE", "inchikey": "LWKIFKYHCJAIAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3", "smiles": "CCOC(=O)c1cc2c([nH]1)ccc(Cl)c2"}, {"compound_id": 3206831, "pref_name": "2-BROMOPROPIONYL CHLORIDE", "inchikey": "OZGMODDEIHYPRY-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4BrClO/c1-2(4)3(5)6/h2H,1H3", "smiles": "O=C(Cl)C(Br)C"}, {"compound_id": 3245932, "pref_name": "9,10-ANTHRACENEDIONE, 1-[(2-HYDROXYETHYL)AMINO]-4-[(2-METHOXYETHYL)AMINO]-", "inchikey": "COXQBOPCXFTAIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4/c1-25-11-9-21-15-7-6-14(20-8-10-22)16-17(15)19(24)13-5-3-2-4-12(13)18(16)23/h2-7,20-22H,8-11H2,1H3", "smiles": "COCCNc1ccc(NCCO)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3201855, "pref_name": "4-(4-CHLOROPHENYL)-4-PIPERIDINOL", "inchikey": "LZAYOZUFUAMFLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2", "smiles": "C1CNCCC1(C2=CC=C(C=C2)Cl)O"}, {"compound_id": 3223078, "pref_name": "N-ETHYLDIBENZYLAMINE", "inchikey": "WBGPDYJIPNTOIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N/c1-2-17(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3", "smiles": "CCN(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3208453, "pref_name": "ETHYL 6,6-DIMETHYL-3-[(4-METHYL-2-NITROPHENYL)AZO]-2,4-DIOXOCYCLOHEXANECARBOXYLATE", "inchikey": "SABNWZIMKVRPJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H21N3O6/c1-5-27-17(24)14-16(23)15(13(22)9-18(14,3)4)20-19-11-7-6-10(2)8-12(11)21(25)26/h6-8,14-15H,5,9H2,1-4H3", "smiles": "O=C(OCC)C1C(=O)C(N=NC2=CC=C(C=C2[N+](=O)[O-])C)C(=O)CC1(C)C"}, {"compound_id": 3453765, "pref_name": "5-(ISOBUTYLTHIO)PYRIDIN-3-YL METHANESULFONATE", "inchikey": "LYMOUSZDUXXWAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3S2/c1-8(2)7-15-10-4-9(5-11-6-10)14-16(3,12)13/h4-6,8H,7H2,1-3H3", "smiles": "CC(C)CSc1cncc(OS(=O)(=O)C)c1"}, {"compound_id": 3196416, "pref_name": "4-[(CARBOXYMETHYL)AMINO]DODECENYL-4-OXOBUTYRIC ACID", "inchikey": "XFQUDOYKQFPARC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(19-14-18(23)24)16(20)12-13-17(21)22/h11,19H,2-10,12-14H2,1H3,(H,21,22)(H,23,24)", "smiles": "O=C(O)CNC(=CCCCCCCCCCC)C(=O)CCC(=O)O"}, {"compound_id": 3453106, "pref_name": 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"CC1=Nc2ccccc2C(=O)N1NC(=O)Nc3ccc(C)cc3"}, {"compound_id": 3249134, "pref_name": "INDOLE-3-ACETIC-ACID-O-GLUCURONIDE", "inchikey": "BPTLUNCVRGWZSW-JHZZJYKESA-N", "inchi": "InChI=1S/C16H17NO8/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-4,6,11-14,16-17,19-21H,5H2,(H,22,23)/t11-,12-,13+,14-,16+/m0/s1", "smiles": "c1ccc2c(c1)c(CC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c[nH]2"}, {"compound_id": 3192958, "pref_name": "1,3-DIETHYL-2-[2-(1-METHYL-2-PHENYL-1H-INDOL-3-YL)VINYL]-1H-IMIDAZO[4,5-B]QUINOXALINIUM IODIDE", "inchikey": "OAJHGHSLZBRELA-RZLHGTIFSA-N", "inchi": "InChI=1/C30H29N5.HI/c1-4-34-27(35(5-2)30-29(34)31-24-16-10-11-17-25(24)32-30)20-19-23-22-15-9-12-18-26(22)33(3)28(23)21-13-7-6-8-14-21;/h6-20,27H,4-5H2,1-3H3;1H", "smiles": "[I-].N=1C=2C=CC=CC2N=C3C1N(CC)C(C=CC=4C=5C=CC=CC5N(C4C=6C=CC=CC6)C)[NH+]3CC"}, {"compound_id": 3239933, "pref_name": "1-AZIDO-N,N,N',N',N'',N''-HEXAMETHYLSILANETRIAMINE", "inchikey": "IUANBKMWCHZEAM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H18N6Si/c1-10(2)13(9-8-7,11(3)4)12(5)6/h1-6H3", "smiles": "[N-]=[N+]=N[Si](N(C)C)(N(C)C)N(C)C"}, {"compound_id": 3446886, "pref_name": "2-(4-CHLORO-2-FLUORO-5-ISOPROPOXYPHENYL)TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DITHIONE", "inchikey": "YGQJJXAZTDQWBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClFN3OS2/c1-9(2)21-13-8-12(11(17)7-10(13)16)20-14(22)18-5-3-4-6-19(18)15(20)23/h7-9H,3-6H2,1-2H3", "smiles": "CC(C)Oc1cc(N2C(=S)N3CCCCN3C2=S)c(F)cc1Cl"}, {"compound_id": 3223903, "pref_name": "DIETHYL 1,1-CYCLOPENTANEDICARBOXYLATE", "inchikey": "NAKRHRXBVSLQAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O4/c1-3-14-9(12)11(7-5-6-8-11)10(13)15-4-2/h3-8H2,1-2H3", "smiles": "CCOC(=O)C1(CCCC1)C(=O)OCC"}, {"compound_id": 2322096, "pref_name": "CAMPHOR", "inchikey": "DSSYKIVIOFKYAU-XCBNKYQSSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1", "smiles": "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2"}, {"compound_id": 3441373, "pref_name": "CIS-RAC-2-(2-BUTOXYCYCLOPENT-3-ENYL)ETHANOL", "inchikey": "XKHZPVFBXIOQBS-QWRGUYRKSA-N", "inchi": "InChI=1S/C11H20O2/c1-2-3-9-13-11-6-4-5-10(11)7-8-12/h4,6,10-12H,2-3,5,7-9H2,1H3/t10-,11-/m0/s1", "smiles": "CCCCO[C@H]1C=CC[C@H]1CCO"}, {"compound_id": 3435860, "pref_name": "3-(2-AMINOPHENYL)-N-[(4-METHOXYPHENYL)METHYLENE]-5-BENZYLTHIO-4H-1,2,4-TRIAZOL-4-AMIN", "inchikey": "UKFWVFYEEMLMOF-MFKUBSTISA-N", "inchi": "InChI=1S/C23H21N5OS/c1-29-19-13-11-17(12-14-19)15-25-28-22(20-9-5-6-10-21(20)24)26-27-23(28)30-16-18-7-3-2-4-8-18/h2-15H,16,24H2,1H3/b25-15+", "smiles": "COc1ccc(\\C=N\\n2c(SCc3ccccc3)nnc2c4ccccc4N)cc1"}, {"compound_id": 3225354, "pref_name": "TRISODIUM 5-[(3-CARBOXYLATO-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)(2,6-DICHLOROPHENYL)METHYL]-2-OXIDO-3-METHYLBENZOATE", "inchikey": "HUCLZETWCAHAKK-UHFFFAOYSA-K", "inchi": "InChI=1/C23H16Cl2O6.3Na/c1-10-6-12(8-14(20(10)26)22(28)29)18(19-16(24)4-3-5-17(19)25)13-7-11(2)21(27)15(9-13)23(30)31;;;/h3-9,26H,1-2H3,(H,28,29)(H,30,31);;;/q;3*+1/p-3", "smiles": "CC1=CC(=C(c2cc(C)c(O[Na])c(c2)C(=O)O[Na])c3c(Cl)cccc3Cl)C=C(C(=O)O[Na])C1=O"}, {"compound_id": 3229326, "pref_name": "3-[(3-SULFANYLPROPANOYL)OXY]-2,2-BIS{[(3-SULFANYLPROPANOYL)OXY]METHYL}PROPYL 3-SULFANYLPROPANOATE", "inchikey": "JOBBTVPTPXRUBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O8S4/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h26-29H,1-12H2", "smiles": "SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS"}, {"compound_id": 3256964, "pref_name": "2-(4,6-DIPHENYL-S-TRIAZIN-2-YL)-5-HEXYLOXYPHENOL", "inchikey": "LEVFXWNQQSSNAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N3O2/c1-2-3-4-11-18-32-22-16-17-23(24(31)19-22)27-29-25(20-12-7-5-8-13-20)28-26(30-27)21-14-9-6-10-15-21/h5-10,12-17,19,31H,2-4,11,18H2,1H3", "smiles": "CCCCCCOc1ccc(c(O)c1)-c1nc(nc(n1)-c1ccccc1)-c1ccccc1"}, {"compound_id": 3247260, "pref_name": "2,4'-DICHLOROACETOPHENONE", "inchikey": "FWDFNLVLIXAOMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2", "smiles": "ClCC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3219222, "pref_name": "BENZENESULFONIC ACID, 2,2'-(1,2-ETHENEDIYL)BIS[5-[[4-(4-MORPHOLINYL)-6-[(4-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-", "inchikey": "NPURLJROFREPHW-OWOJBTEDSA-N", "inchi": "InChI=1S/C40H40N12O14S4/c53-67(54,55)31-11-7-27(8-12-31)41-35-45-37(49-39(47-35)51-15-19-65-20-16-51)43-29-5-3-25(33(23-29)69(59,60)61)1-2-26-4-6-30(24-34(26)70(62,63)64)44-38-46-36(48-40(50-38)52-17-21-66-22-18-52)42-28-9-13-32(14-10-28)68(56,57)58/h1-14,23-24H,15-22H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+", "smiles": "OS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(cc6)S(O)(=O)=O)nc(n5)N5CCOCC5)cc4S(O)(=O)=O)c(c3)S(O)(=O)=O)nc(n2)N2CCOCC2)cc1"}, {"compound_id": 2123754, "pref_name": "DOXEPIN HYDROCHLORIDE", "inchikey": "MHNSPTUQQIYJOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H", "smiles": "CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl"}, {"compound_id": 3230603, "pref_name": "(2S,3S,4S,5R)-6-[2-[2-(4-CHLORO-3-HYDROXYPHENYL)-6,6-DIMETHYL-1-PHENYL-5,7-DIHYDROPYRROLIZIN-3-YL]ACETYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "OIPSDICMVLCYHY-TXZJZKILSA-N", "inchi": "InChI=1S/C29H30ClNO9/c1-29(2)12-18-21(14-6-4-3-5-7-14)22(15-8-9-16(30)19(32)10-15)17(31(18)13-29)11-20(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h3-10,23-26,28,32,34-36H,11-13H2,1-2H3,(H,37,38)/t23-,24-,25+,26-,28?/m0/s1", "smiles": "CC1(C)Cc2c(c3ccccc3)c(c3ccc(c(c3)O)Cl)c(CC(=O)OC3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)n2C1"}, {"compound_id": 3234987, "pref_name": "2-PROPYLHEPTYL ALCOHOL, 9 EO", "inchikey": "JNVBIIWSWQJWFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O10/c1-3-5-6-7-9-28(8-4-2)38-27-26-37-25-24-36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29/h28-29H,3-27H2,1-2H3", "smiles": "CCCCCCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCC"}, {"compound_id": 2126481, "pref_name": "DINACICLIB", "inchikey": "PIMQWRZWLQKKBJ-SFHVURJKSA-N", "inchi": "InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1", "smiles": "CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12"}, {"compound_id": 3459250, "pref_name": "4-(3,5-DIMETHYL-4H-PYRAZOL-1-YL)-7-(4-METHOXYPHENYL)-5,6-DIPHENYL-4,7DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE", "inchikey": "FPWFGFJGEYWJOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H27N5O/c1-20-18-21(2)35(33-20)30-27-26(22-10-6-4-7-11-22)28(23-12-8-5-9-13-23)34(29(27)31-19-32-30)24-14-16-25(36-3)17-15-24/h4-19,27,29H,1-3H3", "smiles": "COc1ccc(cc1)N2C3N=CN=C(C3C(=C2c4ccccc4)c5ccccc5)n6nc(C)cc6C"}, {"compound_id": 3220834, "pref_name": "(7-HYDROXY-6-METHOXY-1H-INDOL-3-YL)-(3,4,5-TRIMETHOXYPHENYL)METHANONE", "inchikey": "FEYUTHKUCJCUAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO6/c1-23-13-6-5-11-12(9-20-16(11)18(13)22)17(21)10-7-14(24-2)19(26-4)15(8-10)25-3/h5-9,20,22H,1-4H3", "smiles": "COc1ccc2c(c[nH]c2c1O)C(=O)c1cc(c(c(c1)OC)OC)OC"}, {"compound_id": 3452863, "pref_name": "3-{[2-ETHYL-10-OXO-9,10-DIHYDROANTHRACENE-9-YLIDENE]AMINO}BENZOICACID", "inchikey": "WEJDWBALHUTSBL-DARPEHSRSA-N", "inchi": "InChI=1S/C23H17NO3/c1-2-14-10-11-19-20(12-14)21(17-8-3-4-9-18(17)22(19)25)24-16-7-5-6-15(13-16)23(26)27/h3-13H,2H2,1H3,(H,26,27)/b24-21+", "smiles": "CCc1ccc2C(=O)c3ccccc3\\C(=N/c4cccc(c4)C(=O)O)\\c2c1"}, {"compound_id": 3441770, "pref_name": "2,5-BIS(3-NITROANILINO)-3,6-DICHLORO-1,4-BENZOQUINONE", "inchikey": "UMJGTNDAQFHGMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10Cl2N4O6/c19-13-15(21-9-3-1-5-11(7-9)23(27)28)17(25)14(20)16(18(13)26)22-10-4-2-6-12(8-10)24(29)30/h1-8,21-22H", "smiles": "[O-][N+](=O)c1cccc(NC2=C(Cl)C(=O)C(=C(Cl)C2=O)Nc3cccc(c3)[N+](=O)[O-])c1"}, {"compound_id": 3240784, "pref_name": "17BETA-HYDROXY-1ALPHA-METHYL-5-ALPHAANDROSTAN-3-ONE ACETATE", "inchikey": "ZWCXCOXAEJHAHA-FVFBOZGUSA-N", "inchi": "InChI=1S/C22H34O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h13,15,17-20H,5-12H2,1-4H3/t13-,15-,17-,18-,19-,20-,21-,22-/m0/s1", "smiles": "C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]12C"}, {"compound_id": 3235007, "pref_name": "ETHYL 3-(BICYCLO[2.2.1]HEPT-5-EN-2-YL)-2-CYANOACRYLATE", "inchikey": "QDKKMCUNXYYFMC-KPKJPENVSA-N", "inchi": "InChI=1/C13H15NO2/c1-2-16-13(15)12(8-14)7-11-6-9-3-4-10(11)5-9/h3-4,7,9-11H,2,5-6H2,1H3", "smiles": "N#CC(=CC1CC2C=CC1C2)C(=O)OCC"}, {"compound_id": 3260015, "pref_name": "2-PROPYLCYCLOHEXANONE", "inchikey": "OCJLPZCBZSCVCO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-2-5-8-6-3-4-7-9(8)10/h8H,2-7H2,1H3", "smiles": "O=C1CCCCC1CCC"}, {"compound_id": 3216032, "pref_name": "MECLOCYCLINE", "inchikey": "GGQJXCQBBONZFX-IWVLMIASSA-N", "inchi": "InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1", "smiles": "CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)c4c(ccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)Cl)O"}, {"compound_id": 3236160, "pref_name": "3-[2-(3,3-DIMETHYLOXIRANYL)ETHYL]CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "SEDWZYHPNYWAAG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O2/c1-13(2)12(15-13)7-6-10-4-3-5-11(8-10)9-14/h4,9,11-12H,3,5-8H2,1-2H3", "smiles": "O=CC1CC(=CCC1)CCC2OC2(C)C"}, {"compound_id": 3194019, "pref_name": "D-ARABINO-3-DEOXYHEXONIC ACID", "inchikey": "YGMNHEPVTNXLLS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)", "smiles": "OCC(O)C(O)CC(O)C(=O)O"}, {"compound_id": 3247250, "pref_name": "4-ACETYL-2,6-DIMETHOXYPHENYL ACETATE", "inchikey": "SUFHOFZQYXKUCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O5/c1-7(13)9-5-10(15-3)12(17-8(2)14)11(6-9)16-4/h5-6H,1-4H3", "smiles": "COc1cc(cc(OC)c1OC(=O)C)C(=O)C"}, {"compound_id": 3255720, "pref_name": "5-DIMETHYLAMINONAPHTHALENE-1-SULFONAMIDE", "inchikey": "TYNBFJJKZPTRKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)", "smiles": "CN(C)c1cccc2c(cccc12)S(=O)(=O)N"}, {"compound_id": 3245161, "pref_name": "4-HYDROXY-2-BUTYNYL (3-CHLOROPHENYL)CARBAMATE", "inchikey": "ACYQQFWLJXHFND-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClNO3/c12-9-4-3-5-10(8-9)13-11(15)16-7-2-1-6-14/h3-5,8,14H,6-7H2,(H,13,15)", "smiles": "OCC#CCOC(=O)Nc1cccc(Cl)c1"}, {"compound_id": 3242893, "pref_name": "METHYL L-ORNITHINE DIHYDROCHLORIDE", "inchikey": "SNFZNVWAQDVFAK-XRIGFGBMSA-N", "inchi": "InChI=1S/C6H14N2O2/c1-10-6(9)5(8)3-2-4-7/h5H,2-4,7-8H2,1H3/t5-/m1/s1", "smiles": "Cl.Cl.COC(=O)C(N)CCCN"}, {"compound_id": 3446901, "pref_name": "CHLOMETHOXYFEN", "inchikey": "DXXVCXKMSWHGTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2NO4/c1-19-13-7-9(3-4-11(13)16(17)18)20-12-5-2-8(14)6-10(12)15/h2-7H,1H3", "smiles": "COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]"}, {"compound_id": 3251355, "pref_name": "6-[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLOXAN-2-YL]OXY-14-ETHYL-3,12,13-TRIHYDROXY-4-(5-HYDROXY-4-METHOXY-4,6-DIMETHYLOXAN-2-YL)OXY-7-METHOXY-3,5,7,9,11,13-HEXAMETHYL-OXACYCLOTETRADECANE-2,10-DIONE  (CLARITHROMYCIN MET 7 -763)", "inchikey": "RLAXKDQGOGHBBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H69NO14/c1-15-25-37(9,45)29(42)21(4)27(40)19(2)17-36(8,48-14)31(53-33-28(41)24(39(11)12)16-20(3)49-33)22(5)32(38(10,46)34(44)51-25)52-26-18-35(7,47-13)30(43)23(6)50-26/h19-26,28-33,41-43,45-46H,15-18H2,1-14H3", "smiles": "O(C3OC(C)CC(C3O)N(C)C)C1C(CC(C)C(C(C)C(C(C(CC)OC(C(C)(O)C(C1C)OC2OC(C)C(C(C2)(C)OC)O)=O)(C)O)O)=O)(C)OC"}, {"compound_id": 3236167, "pref_name": "BENZENAMINE, 4-(4-(4-METHOXYPHENYL)-1-PIPERAZINYL)-", "inchikey": "VXEGSRKPIUDPQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O/c1-21-17-8-6-16(7-9-17)20-12-10-19(11-13-20)15-4-2-14(18)3-5-15/h2-9H,10-13,18H2,1H3", "smiles": "COc1ccc(cc1)N1CCN(CC1)c1ccc(N)cc1"}, {"compound_id": 3450844, "pref_name": "4-BROMO-3-TERT-BUTYL-1-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "OSAOLUILOXMXHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13BrF3N5OS/c1-11(2,3)7-5(13)6(21(4)20-7)8(22)17-10-19-18-9(23-10)12(14,15)16/h1-4H3,(H,17,19,22)", "smiles": "Cn1nc(c(Br)c1C(=O)Nc2nnc(s2)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3431817, "pref_name": "GIBBERELLIN A3", "inchikey": "IXORZMNAPKEEDV-OBDJNFEBSA-N", "inchi": "InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1", "smiles": "C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O"}, {"compound_id": 3245587, "pref_name": "6-CHLOROBENZOTHIAZOLE-2-THIOL", "inchikey": "CLHLOHAQAADLRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)", "smiles": "Clc1ccc2[nH]c(=S)sc2c1"}, {"compound_id": 3451013, "pref_name": "N-BENZYLRYANODINE", "inchikey": "PNCIZCMFUPZHTM-FPQFSDPFSA-N", "inchi": "InChI=1S/C32H41NO9/c1-18(2)29(38)24(41-23(35)21-12-9-15-33(21)16-20-10-7-6-8-11-20)30(39)25(4)17-28(37)26(29,5)32(30,40)31(42-28)22(34)19(3)13-14-27(25,31)36/h6-12,15,18-19,22,24,34,36-40H,13-14,16-17H2,1-5H3/t19-,22+,24+,25-,26-,27-,28-,29+,30+,31+,32+/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2cccn2Cc3ccccc3)[C@@]4(O)[C@@]5(C)C[C@]6(O)O[C@@]7([C@H](O)[C@@H](C)CC[C@]57O)[C@@]4(O)[C@]16C"}, {"compound_id": 3446484, "pref_name": "2-(2',3,5-TRIFLUORO-3'-METHOXYBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "KEAJNQHFGOGZID-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13F3N2O3/c1-27-15-6-2-4-11(16(15)22)10-8-13(20)17(14(21)9-10)24-18-12(19(25)26)5-3-7-23-18/h2-9H,1H3,(H,23,24)(H,25,26)", "smiles": "COc1cccc(c1F)c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2"}, {"compound_id": 3212111, "pref_name": "1-BUTYL-2,5-DIOXOPYRROLIDINE-3-SULFONIC ACID", "inchikey": "WNAJHIMXYOLZEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO5S/c1-2-3-4-9-7(10)5-6(8(9)11)15(12,13)14/h6H,2-5H2,1H3,(H,12,13,14)", "smiles": "O=C1N(CCCC)C(C(C1)S(=O)(O)=O)=O"}, {"compound_id": 3432498, "pref_name": "BUTYL ISOTHIOCYANATE", "inchikey": "LIMQQADUEULBSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3", "smiles": "CCCCN=C=S"}, {"compound_id": 3204082, "pref_name": "ETHANOL, 2-(ETHYLPHENYLAMINO)-, ACETATE (ESTER)", "inchikey": "GPCCXIVDZANEJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-3-13(9-10-15-11(2)14)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3", "smiles": "CCN(CCOC(=O)C)c1ccccc1"}, {"compound_id": 3254548, "pref_name": "ACETAMIDE, N,N-DIPHENYL-", "inchikey": "DKLYDESVXZKCFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-12(16)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3", "smiles": "CC(=O)N(c1ccccc1)c1ccccc1"}, {"compound_id": 3435363, "pref_name": "2-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BUT-2-ENYLOXY)PHENYL DIMETHYLCARBAMATE", "inchikey": "JHHBJVSQGQSITP-AATRIKPKSA-N", "inchi": "InChI=1S/C20H20F3NO4/c1-24(2)19(25)28-18-8-4-3-7-17(18)27-14-6-5-13-26-16-11-9-15(10-12-16)20(21,22)23/h3-12H,13-14H2,1-2H3/b6-5+", "smiles": "CN(C)C(=O)Oc1ccccc1OC\\C=C\\COc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3427011, "pref_name": "1-PHENETHYL-3-THIAZOL-2-YL-THIOUREA ", "inchikey": "ANUSGJXVCFPWMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3S2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,13,14,15,16)", "smiles": "S=C(NCCc1ccccc1)Nc2nccs2"}, {"compound_id": 2133231, "pref_name": "KETOTIFEN", "inchikey": "ZCVMWBYGMWKGHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3", "smiles": "CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1"}, {"compound_id": 3249110, "pref_name": "[D-ASP3,MSER7]MC\u2010HTYR", "inchikey": "ULIJDDFJIHXKGH-RPENZYNSSA-N", "inchi": "InChI=1S/C52H74N10O14/c1-29(25-30(2)42(76-6)26-34-11-8-7-9-12-34)14-20-36-31(3)45(67)60-39(50(72)73)22-23-44(66)62(5)41(28-63)49(71)56-32(4)46(68)59-38(21-17-33-15-18-35(64)19-16-33)48(70)61-40(51(74)75)27-43(65)57-37(47(69)58-36)13-10-24-55-52(53)54/h7-9,11-12,14-16,18-20,25,30-32,36-42,63-64H,10,13,17,21-24,26-28H2,1-6H3,(H,56,71)(H,57,65)(H,58,69)(H,59,68)(H,60,67)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-14+,29-25+/t30-,31-,32+,36-,37-,38-,39+,40+,41-,42-/m0/s1", "smiles": "O=C(N(C)[C@@H](CO)C(N[C@H](C)C1=O)=O)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3194137, "pref_name": "1-CHLORO-N-[4,5-DICHLORO-2-(2,3,5-TRICHLOROPHENOXY)PHENYL]-N-SODIOMETHANESULFONAMIDE", "inchikey": "FJIZKRAIMAOXHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl6NO3S/c14-5-24(21,22)20-10-3-7(16)8(17)4-11(10)23-12-2-6(15)1-9(18)13(12)19/h1-4,20H,5H2", "smiles": "ClCS(=O)(=O)Nc1cc(Cl)c(Cl)cc1Oc1cc(Cl)cc(Cl)c1Cl"}, {"compound_id": 3436261, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(3-CHLOROPHENYL)UREA", "inchikey": "KIJFMBMCWLDPPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClN3OS/c15-9-4-3-5-10(8-9)16-13(19)18-14-17-11-6-1-2-7-12(11)20-14/h1-8H,(H2,16,17,18,19)", "smiles": "Clc1cccc(NC(=O)Nc2nc3ccccc3s2)c1"}, {"compound_id": 3257041, "pref_name": "TETRAKIS(OXIRANYLMETHYL) BENZENE-1,2,4,5-TETRACARBOXYLATE", "inchikey": "IJTDINJRSNQFSI-UHFFFAOYSA-N", "inchi": "InChI=1/C22H22O12/c23-19(31-7-11-3-27-11)15-1-16(20(24)32-8-12-4-28-12)18(22(26)34-10-14-6-30-14)2-17(15)21(25)33-9-13-5-29-13/h1-2,11-14H,3-10H2", "smiles": "O=C(OCC1OC1)C=2C=C(C(=O)OCC3OC3)C(=CC2C(=O)OCC4OC4)C(=O)OCC5OC5"}, {"compound_id": 3240111, "pref_name": "FENOXYCARB", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)", "smiles": "O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2"}, {"compound_id": 3432607, "pref_name": "SID26757101 ", "inchikey": "SYJGKVOENHZYMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)", "smiles": "COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12"}, {"compound_id": 3253957, "pref_name": "2,3-DIPHENYLPROPIONONITRILE", "inchikey": "DRONDEZXOJEUGU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H13N/c16-12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15H,11H2", "smiles": "N#CC(C=1C=CC=CC1)CC=2C=CC=CC2"}, {"compound_id": 3257981, "pref_name": "4,5-DIMETHYLHEPTAN-1-OL", "inchikey": "BMDLBCTXXXEROC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-4-8(2)9(3)6-5-7-10/h8-10H,4-7H2,1-3H3", "smiles": "OCCCC(C)C(C)CC"}, {"compound_id": 3193759, "pref_name": "8-[(3,7-DIMETHYL-6-OCTENYL)OXY]-8-METHOXY-2,6-DIMETHYLOCTAN-2-OL", "inchikey": "GKWDNHWDEWUFBB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H42O3/c1-17(2)10-8-11-18(3)13-15-24-20(23-7)16-19(4)12-9-14-21(5,6)22/h10,18-20,22H,8-9,11-16H2,1-7H3", "smiles": "OC(C)(C)CCCC(C)CC(OC)OCCC(C)CCC=C(C)C"}, {"compound_id": 3453501, "pref_name": "N-(4-BROMO-2-FLUOROPHENYL)-2-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "PTYLMMQJBBNDFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrF2N4OS/c16-7-1-3-12(10(18)5-7)20-15(24)22-21-13-9-6-8(17)2-4-11(9)19-14(13)23/h1-6H,(H,19,21,23)(H2,20,22,24)", "smiles": "Fc1ccc2NC(=O)\\C(=N/NC(=S)Nc3ccc(Br)cc3F)\\c2c1"}, {"compound_id": 3450008, "pref_name": "1-ETHOXY-4-HYDROXY-3-MESITYL-5,5-DIMETHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "HKRPLMFZHJQJLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO3/c1-7-21-18-16(20)14(15(19)17(18,5)6)13-11(3)8-10(2)9-12(13)4/h8-9,19H,7H2,1-6H3", "smiles": "CCON1C(=O)C(=C(O)C1(C)C)c2c(C)cc(C)cc2C"}, {"compound_id": 3227387, "pref_name": "8-HYDROXY-CLOMIPRAMINE", "inchikey": "INPXEQNHQVLPFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN2O/c1-21(2)11-4-12-22-17-5-3-6-19(23)16(17)10-8-14-7-9-15(20)13-18(14)22/h3,5-7,9,13,23H,4,8,10-12H2,1-2H3", "smiles": "CN(C)CCCN1c2cccc(c2CCc2ccc(cc12)Cl)O"}, {"compound_id": 3204454, "pref_name": "BIS[2-[2-ISOPROPYLOXAZOLIDIN-3-YL]ETHYL] ADIPATE", "inchikey": "BIRCERFPGAAFFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H40N2O6/c1-17(2)21-23(11-15-29-21)9-13-27-19(25)7-5-6-8-20(26)28-14-10-24-12-16-30-22(24)18(3)4/h17-18,21-22H,5-16H2,1-4H3", "smiles": "O=C(OCCN1CCOC1C(C)C)CCCCC(=O)OCCN2CCOC2C(C)C"}, {"compound_id": 3224827, "pref_name": "41-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTYL NONANOATE", "inchikey": "GRRLLPLTCJWLKW-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCC"}, {"compound_id": 3209109, "pref_name": "BAMALUZOLE", "inchikey": "XRGNABQSJLQUGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3O/c1-18-9-17-13-12(18)6-7-16-14(13)19-8-10-4-2-3-5-11(10)15/h2-7,9H,8H2,1H3", "smiles": "Cn1cnc2c(OCc3ccccc3Cl)nccc12"}, {"compound_id": 3457627, "pref_name": "2-(3-(4-(BENZO[D]THIAZOL-2-YL)PIPERAZIN-1-YL)PROPYLTHIO)-5-(4-FLUOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "MDMBMFZWFJLBIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN5OS2/c23-17-8-6-16(7-9-17)20-25-26-22(29-20)30-15-3-10-27-11-13-28(14-12-27)21-24-18-4-1-2-5-19(18)31-21/h1-2,4-9H,3,10-15H2", "smiles": "Fc1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4nc5ccccc5s4)nn2"}, {"compound_id": 3230662, "pref_name": "C.I. DISPERSE ORANGE 37", "inchikey": "KHZRTXVUEZJYNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3", "smiles": "CCN(CCC#N)c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O"}, {"compound_id": 3455864, "pref_name": "(E)-2-(2-((6-METHOXY-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "MGDTYZFXGYQBIV-BUVRLJJBSA-N", "inchi": "InChI=1S/C18H18F3N3O4/c1-22-16(25)15(24-27-3)12-7-5-4-6-11(12)10-28-14-9-8-13(18(19,20)21)17(23-14)26-2/h4-9H,10H2,1-3H3,(H,22,25)/b24-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(c(OC)n2)C(F)(F)F"}, {"compound_id": 3261317, "pref_name": "4-HYDROXYMETHYL-2-METHYL-1,3-DIOXOLANE", "inchikey": "ZCYJBTKNPHKPPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-4-7-3-5(2-6)8-4/h4-6H,2-3H2,1H3", "smiles": "CC1OCC(O1)CO"}, {"compound_id": 3212546, "pref_name": "N-(4-BROMO-2-CARBOXYPHENYL)GLYCINE", "inchikey": "NGTZRRAYYJFRDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8BrNO4/c10-5-1-2-7(11-4-8(12)13)6(3-5)9(14)15/h1-3,11H,4H2,(H,12,13)(H,14,15)", "smiles": "OC(=O)CNc1ccc(Br)cc1C(=O)O"}, {"compound_id": 3199745, "pref_name": "BIS(PERFLUOROISOPROPYL)KETONE", "inchikey": "GRVMOMUDALILLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F14O/c8-2(4(10,11)12,5(13,14)15)1(22)3(9,6(16,17)18)7(19,20)21", "smiles": "FC(F)(F)C(F)(C(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3242006, "pref_name": "GERANYL ISOVALERATE", "inchikey": "BBEADJUJSGDTDD-RIYZIHGNSA-N", "inchi": "InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7-8,13H,6,9-11H2,1-5H3/b14-8+", "smiles": "CC(C)CC(=O)OCCC(C)=CCC=C(C)C"}, {"compound_id": 3232312, "pref_name": "(9Z,9'Z)-N,N'-[IMINOBIS(ETHANE-2,1-DIYLIMINOETHANE-2,1-DIYL)]BISOCTADEC-9-ENAMIDE", "inchikey": "KYVMYYMBMFHFLN-CLFAGFIQSA-N", "inchi": "InChI=1S/C44H87N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)48-41-39-46-37-35-45-36-38-47-40-42-49-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-47H,3-16,21-42H2,1-2H3,(H,48,50)(H,49,51)/b19-17+,20-18+", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3258318, "pref_name": "N-(1-METHYLUNDECYL)ACRYLAMIDE", "inchikey": "ACALHKQKISMQQT-UHFFFAOYSA-N", "inchi": "InChI=1/C15H29NO/c1-4-6-7-8-9-10-11-12-13-14(3)16-15(17)5-2/h5,14H,2,4,6-13H2,1,3H3,(H,16,17)", "smiles": "O=C(C=C)NC(C)CCCCCCCCCC"}, {"compound_id": 3260003, "pref_name": "DIALIFOR OXON", "inchikey": "DGFSZLIRMFVRBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClNO5PS/c1-3-20-22(19,21-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3", "smiles": "CCO[P](=O)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O"}, {"compound_id": 3249800, "pref_name": "HEXABENZO[A,D,G,J,M,P]CORONENE", "inchikey": "XHJPOZDMDBETDO-UHFFFAOYSA-N", "inchi": "InChI=1/C48H24/c1-2-14-26-25(13-1)37-27-15-3-4-16-28(27)39-31-19-7-8-20-32(31)41-34-22-10-12-24-36(34)42-35-23-11-9-21-33(35)40-30-18-6-5-17-29(30)38(26)44-43(37)45(39)47(41)48(42)46(40)44/h1-24H", "smiles": "C=1C=CC=2C(C1)=C3C=4C=CC=CC4C5=C6C=CC=CC6=C7C8=CC=CC=C8C9=C%10C=CC=CC%10=C%11C%12=CC=CC=C%12C2C=%13C3=C5C7=C9C%11%13"}, {"compound_id": 3216422, "pref_name": "5,8-DICHLORO-9,10-DIHYDRO-9,10-DIOXO-2-ANTHROIC ACID", "inchikey": "JYKRMBCKXZSUKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H6Cl2O4/c16-9-3-4-10(17)12-11(9)13(18)7-2-1-6(15(20)21)5-8(7)14(12)19/h1-5H,(H,20,21)", "smiles": "OC(=O)c1cc2c(cc1)C(=O)c1c(Cl)ccc(Cl)c1C2=O"}, {"compound_id": 3228035, "pref_name": "4-BROMO-4'-(1-BROMO-2-PHENYLETHYL)-1,1'-BIPHENYL", "inchikey": "SGBOLLXQHLREDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16Br2/c21-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20(22)14-15-4-2-1-3-5-15/h1-13,20H,14H2", "smiles": "BrC=1C=CC(=CC1)C2=CC=C(C=C2)C(Br)CC=3C=CC=CC3"}, {"compound_id": 3237598, "pref_name": "4-[(4-NITROPHENYL)AZO]-O-TOLUIDINE", "inchikey": "YIRVXTSCTZTERY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12N4O2/c1-9-8-11(4-7-13(9)14)16-15-10-2-5-12(6-3-10)17(18)19/h2-8H,14H2,1H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(N)C(=C2)C)C=C1"}, {"compound_id": 3214864, "pref_name": "N-ETHYL-2,5-DIETHOXYANILINE", "inchikey": "FFGGKPPVNIPGAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO2/c1-4-13-11-9-10(14-5-2)7-8-12(11)15-6-3/h7-9,13H,4-6H2,1-3H3", "smiles": "CCNc1cc(OCC)ccc1OCC"}, {"compound_id": 3213469, "pref_name": "VALACYCLOVIR", "inchikey": "HDOVUKNUBWVHOX-QMMMGPOBSA-N", "inchi": "InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(O)nc(=N)[nH]c12"}, {"compound_id": 3202726, "pref_name": "TRIBUTYLTIN ACETATE", "inchikey": "PWBHRVGYSMBMIO-UHFFFAOYSA-M", "inchi": "InChI=1/3C4H9.C2H4O2.Sn/c3*1-3-4-2;1-2(3)4;/h3*1,3-4H2,2H3;1H3,(H,3,4);/q;;;;+1/p-1/rC12H27Sn.C2H4O2/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-2(3)4/h4-12H2,1-3H3;1H3,(H,3,4)/q+1;/p-1", "smiles": "O=C([O-])C.[Sn+](CCCC)(CCCC)CCCC"}, {"compound_id": 3453470, "pref_name": "METHYL 2-(2-((3-(3,4-DIMETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "LZGAWDRWARLIGA-PXLXIMEGSA-N", "inchi": "InChI=1S/C25H28N2O4/c1-16-11-12-19(13-17(16)2)23-18(3)24(27(4)26-23)31-14-20-9-7-8-10-21(20)22(15-29-5)25(28)30-6/h7-13,15H,14H2,1-6H3/b22-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(C)c(C)c3"}, {"compound_id": 2321403, "pref_name": "D-LIMONENE", "inchikey": "XMGQYMWWDOXHJM-JTQLQIEISA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1", "smiles": "C=C(C)[C@H]1CC=C(C)CC1"}, {"compound_id": 3203791, "pref_name": "1-BUTANAMINE, N-METHYL-", "inchikey": "QCOGKXLOEWLIDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3", "smiles": "CCCC[NH2+]C"}, {"compound_id": 3447788, "pref_name": "2-PENTADECYLTETRAHYDROFURAN", "inchikey": "OVFWCWILPCXXDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20-19/h19H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCC1CCCO1"}, {"compound_id": 3434134, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYL-N'-(PROPYLDISULFANYL)BENZOHYDRAZIDE", "inchikey": "AMVLXWYFVJAKCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2O2S2/c1-8-14-30-31-27(24(29)21-12-10-20(9-2)11-13-21)26(25(5,6)7)23(28)22-16-18(3)15-19(4)17-22/h10-13,15-17H,8-9,14H2,1-7H3", "smiles": "CCCSSN(N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)c2ccc(CC)cc2"}, {"compound_id": 3214144, "pref_name": "2,6-DICHLORO-1,4-BENZENEDIAMINE", "inchikey": "HQCHAOKWWKLXQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl2N2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,9-10H2", "smiles": "Nc1cc(Cl)c(N)c(Cl)c1"}, {"compound_id": 3201358, "pref_name": "((E)-2-(2-HYDROXYMETHYLPHENYL)-2-METHOXYIMINO-N-METHYL-ACETAMIDE)", "inchikey": "XJIRPXWWLNGHSS-JLHYYAGUSA-N", "inchi": "InChI=1S/C11H14N2O3/c1-12-11(15)10(13-16-2)9-6-4-3-5-8(9)7-14/h3-6,14H,7H2,1-2H3,(H,12,15)/b13-10+", "smiles": "OCc1ccccc1/C(=NOC)C(=O)NC"}, {"compound_id": 3205530, "pref_name": "N,N-DIMETHYL-4-MORPHOLINEPROPYLAMINE", "inchikey": "WOVGPTWDVHNCLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20N2O/c1-10(2)4-3-5-11-6-8-12-9-7-11/h3-9H2,1-2H3", "smiles": "CN(C)CCCN1CCOCC1"}, {"compound_id": 3232888, "pref_name": "6-CHLORO-1-ETHYL-2-METHYL-5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE", "inchikey": "ZINJVKDSCBDJRX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10ClF3N2/c1-3-17-6(2)16-9-4-7(11(13,14)15)8(12)5-10(9)17/h4-5H,3H2,1-2H3", "smiles": "FC(F)(F)C1=CC=2N=C(N(C2C=C1Cl)CC)C"}, {"compound_id": 3258877, "pref_name": "7-ACETYLLYCOPSAMINE", "inchikey": "RKDOFSJTBIDAHX-OFSOMGBPSA-N", "inchi": "InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1", "smiles": "C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O"}, {"compound_id": 3227073, "pref_name": "S-ACETOACETYLCOENZYME A", "inchikey": "OJFDKHTZOUZBOS-CITAKDKDSA-N", "inchi": "InChI=1/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)", "smiles": "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CC(=O)C"}, {"compound_id": 3251723, "pref_name": "L(-)-2-AMINO-3-PHENYL-1-PROPANOL", "inchikey": "STVVMTBJNDTZBF-IMWMWJONNA-N", "inchi": "InChI=1/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/s2", "smiles": "C1=CC=C(C=C1)CC(CO)N"}, {"compound_id": 3444179, "pref_name": "METHYL 5-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-HYDROXY-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YLCARBAMATE", "inchikey": "SKIFWSIWIPBYDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O3/c1-21-15(20)18-13-10-3-2-4-11(14-16-7-8-17-14)9(10)5-6-12(13)19/h5-6,11,19H,2-4,7-8H2,1H3,(H,16,17)(H,18,20)", "smiles": "COC(=O)Nc1c(O)ccc2C(CCCc12)C3=NCCN3"}, {"compound_id": 3441342, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(THIOPHEN-2-YL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "NCOXXXBWOLVQSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN4O3S/c1-15(2,3)20-14(21)12(16)9(7-17-20)22-8-11-18-19-13(23-11)10-5-4-6-24-10/h4-7H,8H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3cccs3"}, {"compound_id": 3240062, "pref_name": "2-((2-AMINOETHYL)AMINO)ETHYL STEARATE", "inchikey": "PRDGXECTJBANIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)26-21-20-24-19-18-23/h24H,2-21,23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCNCCN"}, {"compound_id": 3215840, "pref_name": "4-CHLORO-2-ETHYL-6-METHYLANILINE", "inchikey": "WEGUQBDLWKTMOD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12ClN/c1-3-7-5-8(10)4-6(2)9(7)11/h4-5H,3,11H2,1-2H3", "smiles": "ClC=1C=C(C(N)=C(C1)CC)C"}, {"compound_id": 2319822, "pref_name": "FOSTEMSAVIR", "inchikey": "SWMDAPWAQQTBOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38)", "smiles": "COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O"}, {"compound_id": 3225985, "pref_name": "1,4,6,9-TETRACHLORODIBENZOFURAN", "inchikey": "JAYSBJFHDJOMGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-3-7(15)11-9(5)10-6(14)2-4-8(16)12(10)17-11/h1-4H", "smiles": "ClC1=C2OC3=C(Cl)C=CC(Cl)=C3C2=C(Cl)C=C1"}, {"compound_id": 3224047, "pref_name": "ELFAZEPAM", "inchikey": "BSPSXMXQKZZNFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClFN2O3S/c1-2-27(25,26)10-9-23-17-8-7-13(20)11-15(17)19(22-12-18(23)24)14-5-3-4-6-16(14)21/h3-8,11H,2,9-10,12H2,1H3", "smiles": "CC[S](=O)(=O)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13"}, {"compound_id": 3460348, "pref_name": "3-BENZYL-5-METHYL-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "GZWTYPWYLLKFMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O2S/c1-9-11-14(21-12(9)13(16)19)17-8-18(15(11)20)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H2,16,19)", "smiles": "Cc1c(sc2N=CN(Cc3ccccc3)C(=O)c12)C(=O)N"}, {"compound_id": 3452803, "pref_name": "(E)-2,6-DI-TERT-BUTYL-4-(2-(4-(METHYLSULFONYL)PHENYL)-1-PHENYLHEX-1-ENYL)PHENOL", "inchikey": "PQLYVDHULAOVMG-IKPAITLHSA-N", "inchi": "InChI=1S/C33H42O3S/c1-9-10-16-27(23-17-19-26(20-18-23)37(8,35)36)30(24-14-12-11-13-15-24)25-21-28(32(2,3)4)31(34)29(22-25)33(5,6)7/h11-15,17-22,34H,9-10,16H2,1-8H3/b30-27-", "smiles": "CCCC\\C(=C(/c1ccccc1)\\c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)\\c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3219975, "pref_name": "N-ETHYL-2-BENZOTHIAZOLAMINE", "inchikey": "SPJIVJKZYGYWQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2S/c1-2-10-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H,10,11)", "smiles": "C1=CC=CC2=C1SC(=N2)NCC"}, {"compound_id": 3439485, "pref_name": "N'-((7-CYANO-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZIN-6-YL)IMINO)METHYL)BENZOHYDRAZIDE", "inchikey": "WHIMQEQLQWEQHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N6O3/c21-13-16-17-7-4-8-26(17)20(28,25-9-11-29-12-10-25)18(16)22-14-23-24-19(27)15-5-2-1-3-6-15/h1-3,5-6,14,18,28H,4,7-12H2,(H,22,23)(H,24,27)", "smiles": "OC1(C(\\N=C\\NNC(=O)c2ccccc2)C(=C3CCCN13)C#N)N4CCOCC4"}, {"compound_id": 3250516, "pref_name": "1-PHENYL-(3 OR 5)-PROPYLPYRAZOLE", "inchikey": "ZHVUSSKUCZSPFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2/c1-2-6-11-9-10-14(13-11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3", "smiles": "CCCC1=NN(C=C1)C2=CC=CC=C2"}, {"compound_id": 3196102, "pref_name": "PYRIDIN-3-OL 1-OXIDE", "inchikey": "YMEZKRMAPQIBQH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5NO2/c7-5-2-1-3-6(8)4-5/h1-4,7H", "smiles": "[O-][N+]=1C=CC=C(O)C1"}, {"compound_id": 3428461, "pref_name": "N-{4-BROMO-3-[4-(3-FLUORO-2-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-3-PROPYL-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-PHENYL}-BENZAMIDE ", "inchikey": "RHSHLPBWADWWMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H35BrFN5O6S/c1-5-11-32-40-43(30-21-26(18-19-28(30)37)39-33(44)23-12-7-6-8-13-23)35(46)42(32)22-25-17-16-24(20-29(25)38)27-14-9-10-15-31(27)50(47,48)41-34(45)49-36(2,3)4/h6-10,12-21H,5,11,22H2,1-4H3,(H,39,44)(H,41,45)", "smiles": "CCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5ccccc5)ccc4Br"}, {"compound_id": 3244584, "pref_name": "4-FLUOROPHENYLHYDRAZINE HYDROCHLORIDE", "inchikey": "HFSXFDKOXKNGIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7FN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2", "smiles": "[H+].[Cl-].NNc1cccc(F)c1"}, {"compound_id": 3254335, "pref_name": "[2-(DIMETHOXYMETHYL)-1-HEPTENYL]BENZENE", "inchikey": "QCHZKUPVENJLAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3", "smiles": "CCCCCC(=C/c1ccccc1)C(OC)OC"}, {"compound_id": 3249501, "pref_name": "(S)-N,N,A-TRIMETHYLBENZYLAMINE", "inchikey": "BVURNMLGDQYNAF-VIFPVBQESA-N", "inchi": "InChI=1/C10H15N/c1-9(11(2)3)10-7-5-4-6-8-10/h4-9H,1-3H3", "smiles": "C[C@H](N(C)C)c1ccccc1"}, {"compound_id": 3219359, "pref_name": "9-(4-AMINOPHENYL)-2-METHYLACRIDIN-3-AMINE NITRATE", "inchikey": "ICISKFRDNHZCKS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H17N3.HNO3/c1-12-10-16-19(11-17(12)22)23-18-5-3-2-4-15(18)20(16)13-6-8-14(21)9-7-13;2-1(3)4/h2-11H,21-22H2,1H3;(H,2,3,4)", "smiles": "O=[N+]([O-])O.N=1C=2C=CC=CC2C(C=3C=CC(N)=CC3)=C4C=C(C(N)=CC14)C"}, {"compound_id": 3211102, "pref_name": "DIACRYLYLPIPERAZINE", "inchikey": "YERHJBPPDGHCRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-3-9(13)11-5-7-12(8-6-11)10(14)4-2/h3-4H,1-2,5-8H2", "smiles": "C=CC(=O)N1CCN(CC1)C(=O)C=C"}, {"compound_id": 3227020, "pref_name": "11\u00df,21-DIHYDROXYPREGNA-4,17(20)-DIEN-3-ONE 21-ACETATE", "inchikey": "SUFJHQFIKDZJAJ-VQHCNBGJSA-N", "inchi": "InChI=1/C23H32O4/c1-14(24)27-11-9-15-5-7-19-18-6-4-16-12-17(25)8-10-22(16,2)21(18)20(26)13-23(15,19)3/h9,12,18-21,26H,4-8,10-11,13H2,1-3H3", "smiles": "O=C(OCC=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C"}, {"compound_id": 3215798, "pref_name": "5-FLUORO-2-METHYLBENZOIC ACID", "inchikey": "JVBLXLBINTYFPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "Cc1ccc(F)cc1C(O)=O"}, {"compound_id": 3254981, "pref_name": "MELAMINE", "inchikey": "JDSHMPZPIAZGSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)", "smiles": "C1(=N)NC(=N)NC(=N)N1"}, {"compound_id": 3212965, "pref_name": "ETHYL 3-[(AMINOCARBONYL)HYDRAZONO]PROPIONATE", "inchikey": "FJDSLLZMUFNXHB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11N3O3/c1-2-12-5(10)3-4-8-9-6(7)11/h4H,2-3H2,1H3,(H3,7,9,11)", "smiles": "O=C(N)NN=CCC(=O)OCC"}, {"compound_id": 3247557, "pref_name": "2,6,7-TRIHYDROXY-9-(3-PYRIDYL)-3H-XANTHEN-3-ONE", "inchikey": "LIDNLMKOIYMWGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11NO5/c20-12-4-10-16(6-14(12)22)24-17-7-15(23)13(21)5-11(17)18(10)9-2-1-3-19-8-9/h1-8,20-22H", "smiles": "Oc1cc2c(cc1O)c(c1cnccc1)c1cc(O)c(=O)cc1o2"}, {"compound_id": 3242152, "pref_name": "ROQUEFORTINE D", "inchikey": "IQVNREJWRXOHEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-8,11-12,16-17,20,26H,1,9-10H2,2-3H3,(H,23,24)(H,25,28)", "smiles": "CC(C)(C=C)C12CC3C(=O)NC(C(=O)N3C1NC4=CC=CC=C24)CC5=CN=CN5"}, {"compound_id": 3428582, "pref_name": "2-(3-HYDROXYPHENYL)-3-(4-HYDROXYPHENYL)PROPANENITRILE ", "inchikey": "ZWUPEBRBQHJWTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c16-10-13(12-2-1-3-15(18)9-12)8-11-4-6-14(17)7-5-11/h1-7,9,13,17-18H,8H2", "smiles": "Oc1ccc(CC(C#N)c2cccc(O)c2)cc1"}, {"compound_id": 3444186, "pref_name": "RAC-3-(1-(BENZO[D][1,3]DIOXOL-5-YL)-2-(2-METHOXY-4-METHYLPHENYLSULFONAMIDO)-2-OXOETHYL)-1-METHYL-1H-INDOLE-6-CARBOXYLIC ACID", "inchikey": "RXNZJEAMURXNLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24N2O8S/c1-15-4-9-24(23(10-15)35-3)38(33,34)28-26(30)25(16-6-8-21-22(12-16)37-14-36-21)19-13-29(2)20-11-17(27(31)32)5-7-18(19)20/h4-13,25H,14H2,1-3H3,(H,28,30)(H,31,32)", "smiles": "COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c2ccc3OCOc3c2)c4cn(C)c5cc(ccc45)C(=O)O"}, {"compound_id": 3241483, "pref_name": "PYRIDINE, 3-ETHOXY-2-NITRO-", "inchikey": "WBEVIQNYYGPESH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O3/c1-2-12-6-4-3-5-8-7(6)9(10)11/h3-5H,2H2,1H3", "smiles": "CCOc1cccnc1[N+](=O)[O-]"}, {"compound_id": 3196688, "pref_name": "7-NITRO-3-PHENYL-1-NAPHTHYL 4-NITROPHENYLACETATE", "inchikey": "IGPNRRLOXTVJSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2O6/c27-24(12-16-6-9-20(10-7-16)25(28)29)32-23-14-19(17-4-2-1-3-5-17)13-18-8-11-21(26(30)31)15-22(18)23/h1-11,13-15H,12H2", "smiles": "[O-][N+](=O)c1ccc(CC(=O)Oc2c3cc(ccc3cc(c2)c2ccccc2)[N+](=O)[O-])cc1"}, {"compound_id": 3427936, "pref_name": "8-HYDROXY QUINALDINE", "inchikey": "NBYLBWHHTUWMER-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3", "smiles": "Cc1ccc2cccc(O)c2n1"}, {"compound_id": 3455347, "pref_name": "N-(1-(3-BROMOPHENYL)VINYL)-2-CHLORO-N-(2,6-DIMETHYLPHENYL)ACETAMIDE", "inchikey": "QXOAAIXKYBMACP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17BrClNO/c1-12-6-4-7-13(2)18(12)21(17(22)11-20)14(3)15-8-5-9-16(19)10-15/h4-10H,3,11H2,1-2H3", "smiles": "Cc1cccc(C)c1N(C(=O)CCl)C(=C)c2cccc(Br)c2"}, {"compound_id": 3254074, "pref_name": "LISOFYLLINE 4,5-DIOL", "inchikey": "ZJBOLBRXIQZJSF-VEDVMXKPSA-N", "inchi": "InChI=1S/C13H20N4O4/c1-8(18)9(19)5-4-6-17-12(20)10-11(14-7-15(10)2)16(3)13(17)21/h7-9,18-19H,4-6H2,1-3H3/t8-,9?/m1/s1", "smiles": "C[C@H](C(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)O)O"}, {"compound_id": 3427461, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1-(2-(BENZYLOXY)-2-PHENYLETHYL)-3-BUTYL-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "RZITYYAFNHFVJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H35N7O2/c1-2-3-18-33-38-42(24-32(29-14-8-5-9-15-29)44-25-27-12-6-4-7-13-27)35(43)41(33)23-26-19-21-28(22-20-26)30-16-10-11-17-31(30)34-36-39-40-37-34/h4-17,19-22,32H,2-3,18,23-25H2,1H3,(H,36,37,39,40)", "smiles": "CCCCC1=NN(CC(OCc2ccccc2)c3ccccc3)C(=O)N1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6"}, {"compound_id": 3218506, "pref_name": "TRIMETAMIDE", "inchikey": "QRYWJFOBXFDERP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O4/c1-10-5-6-11(16(18)20-10)9-19-17(21)12-7-13(22-2)15(24-4)14(8-12)23-3/h5-8H,9H2,1-4H3,(H2,18,20)(H,19,21)", "smiles": "COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(C)nc2N"}, {"compound_id": 3223502, "pref_name": "5\u00df,6\u00df-EPOXY-3\u00df-HYDROXYPREGN-16-EN-20-ONE", "inchikey": "FJOFXGFQXDZWJF-OBQWRBNRSA-N", "inchi": "InChI=1/C21H30O3/c1-12(22)15-4-5-16-14-10-18-21(24-18)11-13(23)6-9-20(21,3)17(14)7-8-19(15,16)2/h4,13-14,16-18,23H,5-11H2,1-3H3", "smiles": "O=C(C1=CCC2C3CC4OC54CC(O)CCC5(C)C3CCC12C)C"}, {"compound_id": 2127382, "pref_name": "MITAPIVAT SULFATE", "inchikey": "DMRIPASJCJRBMV-UHFFFAOYSA-N", "inchi": "InChI=1S/2C24H26N4O3S.H2O4S.3H2O/c2*29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22;1-5(2,3)4;;;/h2*1-5,8-12,18,26H,6-7,13-17H2;(H2,1,2,3,4);3*1H2", "smiles": "O.O.O.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=S(=O)(O)O"}, {"compound_id": 3228765, "pref_name": "8,16-PYRANTHRENEDIONE", "inchikey": "LLBIOIRWAYBCKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H14O2/c31-29-19-7-3-1-5-17(19)23-13-15-9-12-22-28-24(18-6-2-4-8-20(18)30(22)32)14-16-10-11-21(29)27(23)25(16)26(15)28/h1-14H", "smiles": "O=C1c2ccccc2c2cc3c4c5c2c1ccc5cc1c2ccccc2C(=O)c(cc3)c41"}, {"compound_id": 3239408, "pref_name": "HEXACHLOROETHANE", "inchikey": "VHHHONWQHHHLTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8", "smiles": "ClC(Cl)(Cl)C(Cl)(Cl)Cl"}, {"compound_id": 2125598, "pref_name": "VIGABATRIN", "inchikey": "PJDFLNIOAUIZSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)", "smiles": "C=CC(N)CCC(=O)O"}, {"compound_id": 3257044, "pref_name": "THIOCYANIC ACID, 2-AMINO-6-BENZOTHIAZOLYL ESTER", "inchikey": "FVNSRFMQXKMHTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5N3S2/c9-4-12-5-1-2-6-7(3-5)13-8(10)11-6/h1-3H,(H2,10,11)", "smiles": "Nc1nc2c(s1)cc(SC#N)cc2"}, {"compound_id": 3237617, "pref_name": "2-ISOPROPYL-5-METHYLPYRAZINE", "inchikey": "PGTQKVQDZHXLOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-6(2)8-5-9-7(3)4-10-8/h4-6H,1-3H3", "smiles": "CC(C)c1cnc(C)cn1;CC1=CN=C(C=N1)C(C)C"}, {"compound_id": 3225692, "pref_name": "4,4'-DIBROMOBENZIL", "inchikey": "NYCBYBDDECLFPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H", "smiles": "Brc1ccc(cc1)C(=O)C(=O)c1ccc(Br)cc1"}, {"compound_id": 3452987, "pref_name": "N-(6-METHYL-BENZOTHIAZOL-2-YL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "IUXXFZHLKKAXKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N4O4S2/c1-11-6-7-14-16(8-11)31-20(22-14)23-17(26)10-30-21-25-24-18(29-21)13-9-12-4-2-3-5-15(12)28-19(13)27/h2-9H,10H2,1H3,(H,22,23,26)", "smiles": "Cc1ccc2nc(NC(=O)CSc3oc(nn3)C4=Cc5ccccc5OC4=O)sc2c1"}, {"compound_id": 3212177, "pref_name": "TRIISOBUTYL PHOSPHATE (TIBP)", "inchikey": "HRKAMJBPFPHCSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3", "smiles": "CC(C)COP(=O)(OCC(C)C)OCC(C)C"}, {"compound_id": 3197701, "pref_name": "(E)-ANETHOLE", "inchikey": "RUVINXPYWBROJD-UHFFFAOYSA-N", "smiles": "COc1ccc(C=CC)cc1"}, {"compound_id": 3193858, "pref_name": "ETHYLDIPHENYLPHOSPHINE OXIDE", "inchikey": "AKTGKEBIBGSCLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3", "smiles": "CCP(=O)(C1=CC=CC=C1)C2=CC=CC=C2"}, {"compound_id": 3457481, "pref_name": "2,10-DIISOPENTYL-6A,11A-DIHYDRO-6H-BENZOFURO[3,2-C]CHROMENE-3,8-DIOL", "inchikey": "NJSJFYHWZHZGFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32O4/c1-14(2)5-7-16-10-20-23(12-22(16)27)28-13-21-19-11-18(26)9-17(8-6-15(3)4)24(19)29-25(20)21/h9-12,14-15,21,25-27H,5-8,13H2,1-4H3", "smiles": "CC(C)CCc1cc2C3Oc4c(CCC(C)C)cc(O)cc4C3COc2cc1O"}, {"compound_id": 3456724, "pref_name": "N-(4-(4-TERT-BUTYLBENZYLCARBAMOYL)PHENYLCARBAMOYL)-2,6-DIFLUORO-BENZAMIDE", "inchikey": "HFNLHSOKTWCDBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25F2N3O3/c1-26(2,3)18-11-7-16(8-12-18)15-29-23(32)17-9-13-19(14-10-17)30-25(34)31-24(33)22-20(27)5-4-6-21(22)28/h4-14H,15H2,1-3H3,(H,29,32)(H2,30,31,33,34)", "smiles": "CC(C)(C)c1ccc(CNC(=O)c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)cc1"}, {"compound_id": 3253674, "pref_name": "COLURACETAM", "inchikey": "PSPGQHXMUKWNDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3/c1-11-12(2)25-19-17(11)18(13-6-3-4-7-14(13)20-19)21-15(23)10-22-9-5-8-16(22)24/h3-10H2,1-2H3,(H,20,21,23)", "smiles": "CC1=C(C)C2=C(NC(=O)CN3CCCC3=O)C3=C(CCCC3)N=C2O1"}, {"compound_id": 3247787, "pref_name": "TETRAMETHYLOXAMIDE", "inchikey": "GJTUWWUXLICYQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O2/c1-7(2)5(9)6(10)8(3)4/h1-4H3", "smiles": "CN(C)C(=O)C(=O)N(C)C"}, {"compound_id": 3205476, "pref_name": "MARTICIN", "inchikey": "HNMWDXUKPJZOQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O9/c1-18-5-6-11(8(26-18)4-10(27-18)17(23)24)16(22)12-7(19)3-9(25-2)15(21)13(12)14(6)20/h3,8,10,20,22H,4-5H2,1-2H3,(H,23,24)", "smiles": "CC12CC3=C(C4=C(C(=O)C=C(C4=O)OC)C(=C3C(O1)CC(O2)C(=O)O)O)O"}, {"compound_id": 3212980, "pref_name": "2-METHYL-2-PROPENYL ANGELATE", "inchikey": "PNRCWIZNCBKLMH-YVMONPNESA-N", "inchi": "InChI=1S/C9H14O2/c1-5-8(4)9(10)11-6-7(2)3/h5H,2,6H2,1,3-4H3/b8-5-", "smiles": "C/C=C(/C)C(=O)OCC(C)=C"}, {"compound_id": 3438448, "pref_name": "(E)-3-(2-CHLORO-4-METHOXYPHENYL)-1-PHENYLPROP-2-EN-1-ONE", "inchikey": "BYSPQGTZQKWQHA-CSKARUKUSA-N", "inchi": "InChI=1S/C16H13ClO2/c1-19-14-9-7-12(15(17)11-14)8-10-16(18)13-5-3-2-4-6-13/h2-11H,1H3/b10-8+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccccc2)c(Cl)c1"}, {"compound_id": 3431625, "pref_name": "1-(3-(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)PROPYL)-3',4'-DIHYDRO-2'H-SPIRO[IMIDAZOLIDINE-4,1'-NAPHTHALENE]-2,5-DIONE ", "inchikey": "NKVHCNUWDQBXDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29ClN4O2/c26-20-8-3-9-21(18-20)29-16-14-28(15-17-29)12-5-13-30-23(31)25(27-24(30)32)11-4-7-19-6-1-2-10-22(19)25/h1-3,6,8-10,18H,4-5,7,11-17H2,(H,27,32)", "smiles": "Clc1cccc(c1)N2CCN(CCCN3C(=O)NC4(CCCc5ccccc45)C3=O)CC2"}, {"compound_id": 3432160, "pref_name": "3-PHENETHYL-2-[2-(PIPERIDIN-1-YL)ETHYLTHIO]QUINAZOLIN-4(3H)-ONE ", "inchikey": "BHTBDJMRXLCQNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3OS/c27-22-20-11-5-6-12-21(20)24-23(28-18-17-25-14-7-2-8-15-25)26(22)16-13-19-9-3-1-4-10-19/h1,3-6,9-12H,2,7-8,13-18H2", "smiles": "O=C1N(CCc2ccccc2)C(=Nc3ccccc13)SCCN4CCCCC4"}, {"compound_id": 3259551, "pref_name": "SODIUM 2,5-DICHLORO-4-[4,5-DIHYDRO-3-METHYL-5-OXO-4-(PHENYLAZO)-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "NFPCJYBCHNUCEQ-UHFFFAOYSA-M", "inchi": "InChI=1/C16H12Cl2N4O4S.Na/c1-9-15(20-19-10-5-3-2-4-6-10)16(23)22(21-9)13-7-12(18)14(8-11(13)17)27(24,25)26;/h2-8,15H,1H3,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC=2C=CC=CC2)C3=CC(Cl)=C(C=C3Cl)S(=O)(=O)[O-]"}, {"compound_id": 3459516, "pref_name": "EPIFRIEDELANYL ACETATE", "inchikey": "NXKDUDYUASKXAY-DYLFKIIPSA-N", "inchi": "InChI=1S/C32H54O2/c1-21-23(34-22(2)33)10-11-24-29(21,6)13-12-25-30(24,7)17-19-32(9)26-20-27(3,4)14-15-28(26,5)16-18-31(25,32)8/h21,23-26H,10-20H2,1-9H3/t21-,23-,24+,25-,26-,28+,29+,30-,31+,32-/m0/s1", "smiles": "C[C@H]1[C@H](CC[C@@H]2[C@]1(C)CC[C@H]3[C@@]2(C)CC[C@@]4(C)[C@H]5CC(C)(C)CC[C@]5(C)CC[C@]34C)OC(=O)C"}, {"compound_id": 3436766, "pref_name": "6-(4-BROMOPHENYL)-1-ETHYL-4-(1-METHYL-1H-PYRROL-2-YL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "YCOZPNAHNRAPMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16BrN3O/c1-3-23-18(13-6-8-14(20)9-7-13)11-15(16(12-21)19(23)24)17-5-4-10-22(17)2/h4-11H,3H2,1-2H3", "smiles": "CCN1C(=O)C(=C(C=C1c2ccc(Br)cc2)c3cccn3C)C#N"}, {"compound_id": 3233715, "pref_name": "(12-METHYLBENZO[A]ANTHRACEN-7-YL) HYDROGEN SULFATE", "inchikey": "ZRZLRDIJEUDWRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14O4S/c1-12-14-7-4-5-9-16(14)19(23-24(20,21)22)17-11-10-13-6-2-3-8-15(13)18(12)17/h2-11H,1H3,(H,20,21,22)", "smiles": "Cc1c2ccccc2c(c2ccc3ccccc3c12)OS(=O)(=O)O"}, {"compound_id": 3437238, "pref_name": "N-HYDROXY-9-(NAPHTHALEN-2-YL)NON-8-ENAMIDE", "inchikey": "CRCFHWIUOJMAHP-WEVVVXLNSA-N", "inchi": "InChI=1S/C19H23NO2/c21-19(20-22)12-6-4-2-1-3-5-9-16-13-14-17-10-7-8-11-18(17)15-16/h5,7-11,13-15,22H,1-4,6,12H2,(H,20,21)/b9-5+", "smiles": "ONC(=O)CCCCCC\\C=C\\c1ccc2ccccc2c1"}, {"compound_id": 3219829, "pref_name": "14-HYDROXY-3,6,9,12-TETRAOXATETRADECYL NONANOATE", "inchikey": "LMBOXHILCODIIU-UHFFFAOYSA-N", "smiles": "CCCCCCCCC(=O)OCCOCCOCCOCCOCCO"}, {"compound_id": 3233145, "pref_name": "DIHEXADECYL SULPHIDE", "inchikey": "OILQNNHOQFRDJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCC"}, {"compound_id": 3449579, "pref_name": "N,N'-(3,3'-(NONANE-1,9-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "MBPRFODQNKJUMW-RPZUVYPISA-N", "inchi": "InChI=1S/C27H36Cl2N10O4/c28-24-10-8-22(18-30-24)20-36-16-14-34(26(36)32-38(40)41)12-6-4-2-1-3-5-7-13-35-15-17-37(27(35)33-39(42)43)21-23-9-11-25(29)31-19-23/h8-11,18-19H,1-7,12-17,20-21H2/b32-26+,33-27+", "smiles": "[O-][N+](=O)\\N=C\\1/N(CCCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3250991, "pref_name": "8:2 FLUOROTELOMER UNSATURATED ALDEHYDE", "inchikey": "LQERGGUGOIACQD-IWQZZHSRSA-N", "inchi": "InChI=1S/C10H2F16O/c11-3(1-2-27)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1-2H/b3-1-", "smiles": "FC(F)(C(F)(C(F)(C(F)(F)C(F)(F)F)F)F)C(F)(F)C(F)(F)/C(F)=C/C=O"}, {"compound_id": 3208417, "pref_name": "CYCLONITE", "inchikey": "XTFIVUDBNACUBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2", "smiles": "[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 2126160, "pref_name": "CAVOSONSTAT", "inchikey": "BXSZILNGNMDGSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClNO3/c17-13-8-10(16(20)21)1-4-12(13)15-5-2-9-7-11(19)3-6-14(9)18-15/h1-8,19H,(H,20,21)", "smiles": "O=C(O)c1ccc(-c2ccc3cc(O)ccc3n2)c(Cl)c1"}, {"compound_id": 3260996, "pref_name": "TP_1994", "inchikey": "FWTREHLHDKMBCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6Cl4O/c6-1-2(7)4(9)5(10)3(1)8/h1-5,10H", "smiles": "OC1C(Cl)C(Cl)C(Cl)C1Cl"}, {"compound_id": 3241946, "pref_name": "N-(4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL)METHACRYLAMIDE", "inchikey": "BKTNHKCSXCCZBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl3N3O2/c1-6(2)13(21)17-10-5-11(20)19(18-10)12-8(15)3-7(14)4-9(12)16/h3-4H,1,5H2,2H3,(H,17,18,21)", "smiles": "CC(=C)C(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3444150, "pref_name": "1-(3-AMINO-PHENYL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "VXGOBCRBHVONKD-CMDGGOBGSA-N", "inchi": "InChI=1S/C24H28N2O4/c1-26-12-10-16(11-13-26)23-22(29-3)15-21(28-2)19(24(23)30-4)8-9-20(27)17-6-5-7-18(25)14-17/h5-10,14-15H,11-13,25H2,1-4H3/b9-8+", "smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\\C=C\\C(=O)c3cccc(N)c3"}, {"compound_id": 3243061, "pref_name": "TRISODIUM 5-AMINO-3-[[4'-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "GOTIAHMNOFMRFT-UHFFFAOYSA-K", "inchi": "InChI=1/C34H28N6O11S3.3Na/c1-16-9-18(3-7-26(16)37-39-31-28(53(46,47)48)13-20-11-22(35)5-6-24(20)33(31)41)19-4-8-27(17(2)10-19)38-40-32-29(54(49,50)51)14-21-12-23(52(43,44)45)15-25(36)30(21)34(32)42;;;/h3-15,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(N)C=2C(C1)=CC(=C(N=NC3=CC=C(C=C3C)C4=CC=C(N=NC=5C(O)=C6C=CC(N)=CC6=CC5S(=O)(=O)[O-])C(=C4)C)C2O)S(=O)(=O)[O-]"}, {"compound_id": 3448498, "pref_name": "GAMA-CYHALOTHRIN", "inchikey": "ZXQYGBMAQZUVMI-WVMOBASUSA-N", "inchi": "InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17?,18-,20?/m0/s1", "smiles": "CC1(C)C(\\C=C(/Cl)\\C(F)(F)F)C1C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2"}, {"compound_id": 3252016, "pref_name": "AMMONIUM THIOCYANATE", "inchikey": "SOIFLUNRINLCBN-UHFFFAOYSA-N", "inchi": "InChI=1/CHNS.H3N/c2-1-3;/h3H;1H3", "smiles": "[NH4+].[S-]C#N"}, {"compound_id": 3448922, "pref_name": "N-{5-[2-(N,N-DIMETHYL SULFAMOYL)-4,5-DIMETHOXY-BENZYL]-1,3,4-THIADIAZOL-2-YL}-N-(P-TRIFLUOROMETHYLPHENYL)AMINE", "inchikey": "RPDFLPQFAABIFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N4O4S2/c1-27(2)33(28,29)17-11-16(31-4)15(30-3)9-12(17)10-18-25-26-19(32-18)24-14-7-5-13(6-8-14)20(21,22)23/h5-9,11H,10H2,1-4H3,(H,24,26)", "smiles": "COc1cc(Cc2nnc(Nc3ccc(cc3)C(F)(F)F)s2)c(cc1OC)S(=O)(=O)N(C)C"}, {"compound_id": 3434421, "pref_name": "CARABRYL 4-BROMOBENZOATE", "inchikey": "BRKULMSCILIWTH-VPTZSQRWSA-N", "inchi": "InChI=1S/C22H25BrO4/c1-12(26-21(25)14-5-7-15(23)8-6-14)4-9-17-18-10-16-13(2)20(24)27-19(16)11-22(17,18)3/h5-8,12,16-19H,2,4,9-11H2,1,3H3/t12?,16-,17?,18+,19-,22-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4ccc(Br)cc4"}, {"compound_id": 3250006, "pref_name": "9-(3-(DIMETHYLAMINO)PROPYL)-9,10-DIHYDRO-10,10-DIMETHYLANTHRACENE-9-OL", "inchikey": "MGWVDTJIYUKWKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO/c1-20(2)16-10-5-7-12-18(16)21(23,14-9-15-22(3)4)19-13-8-6-11-17(19)20/h5-8,10-13,23H,9,14-15H2,1-4H3", "smiles": "CN(C)CCCC1(O)c2c(cccc2)C(C)(C)c2c1cccc2"}, {"compound_id": 3456397, "pref_name": "NIMONOL MW", "inchikey": "FENHDBVHIMEZFZ-NCQSUENPSA-N", "inchi": "InChI=1S/C28H36O6/c1-15(29)34-23-21(31)22-25(2,3)20(30)10-13-27(22,5)19-9-12-26(4)17(16-11-14-33-24(16)32)7-8-18(26)28(19,23)6/h8,10-11,13,17,19,21-23,31H,7,9,12,14H2,1-6H3/t17-,19+,21+,22-,23+,26-,27+,28-/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@]13C)C5=CCOC5=O"}, {"compound_id": 3427440, "pref_name": "5-BUTYL-2-OCTYL-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "LZSVQKMVJAGPCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H37N7O/c1-3-5-7-8-9-12-20-35-28(36)34(26(31-35)15-6-4-2)21-22-16-18-23(19-17-22)24-13-10-11-14-25(24)27-29-32-33-30-27/h10-11,13-14,16-19H,3-9,12,15,20-21H2,1-2H3,(H,29,30,32,33)", "smiles": "CCCCCCCCN1N=C(CCCC)N(Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C1=O"}, {"compound_id": 3239302, "pref_name": "(E)-HEXADEC-11-ENAL", "inchikey": "AMTITFMUKRZZEE-AATRIKPKSA-N", "inchi": "InChI=1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3", "smiles": "CCCCC=CCCCCCCCCCC=O"}, {"compound_id": 3221229, "pref_name": "PY74-M1", "inchikey": "YACSLWIRYVWLFY-HEHNFIMWSA-N", "inchi": "InChI=1S/C18H18N4O7/c1-10(23)17(18(25)19-13-7-5-12(24)9-16(13)29-3)21-20-14-6-4-11(22(26)27)8-15(14)28-2/h4-9,20,24H,1-3H3,(H,19,25)/b21-17+", "smiles": "CC(=O)/C(=NNc1ccc(cc1OC)N(=O)=O)/C(=Nc1ccc(cc1OC)O)O"}, {"compound_id": 3201346, "pref_name": "LOTRAFIBAN", "inchikey": "PYZOVVQJTLOHDG-FQEVSTJZSA-N", "inchi": "InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)/t20-/m0/s1", "smiles": "CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4"}, {"compound_id": 3197324, "pref_name": "2-FLUORO-4-PENTYLPHENYL 4'-HEPTYL(1,1'-BIPHENYL)-4-CARBOXYLATE", "inchikey": "WXBFYDUGSIDWBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H37FO2/c1-3-5-7-8-10-11-24-13-16-26(17-14-24)27-18-20-28(21-19-27)31(33)34-30-22-15-25(23-29(30)32)12-9-6-4-2/h13-23H,3-12H2,1-2H3", "smiles": "CCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1c(F)cc(CCCCC)cc1"}, {"compound_id": 3196821, "pref_name": "CYCLOFENIL DIPHENOL", "inchikey": "POEZOFHZEJTFHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O2/c20-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(21)13-9-16/h6-13,20-21H,1-5H2", "smiles": "OC1=CC=C(C=C1)C(=C1CCCCC1)C1=CC=C(O)C=C1"}, {"compound_id": 2126283, "pref_name": "CLOBETASOL", "inchikey": "FCSHDIVRCWTZOX-DVTGEIKXSA-N", "inchi": "InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl"}, {"compound_id": 3240634, "pref_name": "TETRAHYDRO-2-FURYL ACETATE", "inchikey": "DCMUJUQQBAFVLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O3/c1-5(7)9-6-3-2-4-8-6/h6H,2-4H2,1H3", "smiles": "O=C(OC1OCCC1)C"}, {"compound_id": 3456297, "pref_name": "2-(2-(4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENOXY)PROPANAMIDOOXY)ACETIC ACID", "inchikey": "ZKYDFQPKGNZSQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClF3N2O6/c1-9(15(26)23-27-8-14(24)25)28-11-2-4-12(5-3-11)29-16-13(18)6-10(7-22-16)17(19,20)21/h2-7,9H,8H2,1H3,(H,23,26)(H,24,25)", "smiles": "CC(Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(=O)NOCC(=O)O"}, {"compound_id": 3257754, "pref_name": "5-ALLYL-1-METHOXY-2,3-DIHYDROXYBENZENE", "inchikey": "BHIIRUKUMCZDIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-3-4-7-5-8(11)10(12)9(6-7)13-2/h3,5-6,11-12H,1,4H2,2H3", "smiles": "C=CCc1cc(c(c(c1)OC)O)O"}, {"compound_id": 2126960, "pref_name": "ICARIIN", "inchikey": "TZJALUIVHRYQQB-XLRXWWTNSA-N", "inchi": "InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1", "smiles": "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1"}, {"compound_id": 3453674, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-1-(3,4-DICHLOROPHENYL)PROPYL OXIME", "inchikey": "MMNLREPTEYSJGN-LKEPLRKGSA-N", "inchi": "InChI=1S/C22H22Cl2N4O2/c1-4-20(15-9-10-18(23)19(24)13-15)30-26-14-16-7-5-6-8-17(16)21(27-29-3)22-25-11-12-28(22)2/h5-14,20H,4H2,1-3H3/b26-14+,27-21+", "smiles": "CCC(O\\N=C\\c1ccccc1\\C(=N/OC)\\c2nccn2C)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3435027, "pref_name": "(+/-)-2-NITRO-1-(TETRAHYDRO-3-FURYLMETHYL)GUANIDINE ", "inchikey": "MLDRGDSZYUOWME-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N4O3/c7-6(9-10(11)12)8-3-5-1-2-13-4-5/h5H,1-4H2,(H3,7,8,9)", "smiles": "N\\C(=N/[N+](=O)[O-])\\NCC1CCOC1"}, {"compound_id": 2323639, "pref_name": "CITALOPRAM HYDROBROMIDE", "inchikey": "WIHMBLDNRMIGDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H", "smiles": "Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21"}, {"compound_id": 3441449, "pref_name": "1-(TRICHLOROMETHYL)-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACID", "inchikey": "RLLMGLXVDLFPKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl3N2O2/c14-13(15,16)11-10-7(5-9(18-11)12(19)20)6-3-1-2-4-8(6)17-10/h1-4,9,11,17-18H,5H2,(H,19,20)", "smiles": "OC(=O)C1Cc2c([nH]c3ccccc23)C(N1)C(Cl)(Cl)Cl"}, {"compound_id": 3438878, "pref_name": "1-(4-CHLORO-8-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOXALIN-1-YL)-3-PHENYL THIOUREA", "inchikey": "OEDHBPSJUHHTKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN6S/c1-10-7-8-12-13(9-10)24-15(14(18)20-12)22-23-16(24)21-17(25)19-11-5-3-2-4-6-11/h2-9H,1H3,(H2,19,21,23,25)", "smiles": "Cc1ccc2nc(Cl)c3nnc(NC(=S)Nc4ccccc4)n3c2c1"}, {"compound_id": 2125340, "pref_name": "SUMATRIPTAN SUCCINATE", "inchikey": "PORMUFZNYQJOEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O2S.C4H6O4/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O"}, {"compound_id": 3458071, "pref_name": "(E)-2-(3-(4-NITROPHENYL)ACRYLOYL)-3HBENZO[F]CHROMEN-3-ONE", "inchikey": "RIUHIBIWHUVSTE-YRNVUSSQSA-N", "inchi": "InChI=1S/C22H13NO5/c24-20(11-7-14-5-9-16(10-6-14)23(26)27)19-13-18-17-4-2-1-3-15(17)8-12-21(18)28-22(19)25/h1-13H/b11-7+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\C(=O)C2=Cc3c(OC2=O)ccc4ccccc34)cc1"}, {"compound_id": 3235734, "pref_name": "4,4,5,5,6,7,7,7-OCTAFLUORO-2-HYDROXY-6-(TRIFLUOROMETHYL)HEPTYL 2-METHYLPROP-2-ENOATE", "inchikey": "LZKRGSPBGVICLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11F11O3/c1-5(2)7(25)26-4-6(24)3-8(13,14)10(16,17)9(15,11(18,19)20)12(21,22)23/h6,24H,1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3214442, "pref_name": "4,6-DICHLORO-2-PHENYLPYRIMIDINE", "inchikey": "NRFQZTCQAYEXEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H", "smiles": "Clc1cc(Cl)nc(n1)-c1ccccc1"}, {"compound_id": 3235552, "pref_name": "VENLAFAXINE MET 14 -440", "inchikey": "UNTDKSDYHGXUNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34ClNO8/c1-24(23,20-18(27)16(25)17(26)19(32-20)21(28)29)12-15(22(30)10-4-3-5-11-22)13-6-8-14(31-2)9-7-13/h6-9,15-20,24-27,30H,3-5,10-12H2,1-2H3,(H,28,29)", "smiles": "OC1(C(c2ccc(OC)cc2)C[NH](C)(Cl)C3C(C(C(C(O3)C(O)=O)O)O)O)CCCCC1"}, {"compound_id": 3458078, "pref_name": "N-(2,5-DIMETHYL-PHENYL)-2-(1H-INDOL-3-YLAZO)-BENZAMIDE", "inchikey": "RCADZRDNXNDYGA-RQZHXJHFSA-N", "inchi": "InChI=1S/C23H20N4O/c1-15-11-12-16(2)21(13-15)25-23(28)18-8-4-6-10-20(18)26-27-22-14-24-19-9-5-3-7-17(19)22/h3-14,24H,1-2H3,(H,25,28)/b27-26-", "smiles": "Cc1ccc(C)c(NC(=O)c2ccccc2N=Nc3c[nH]c4ccccc34)c1"}, {"compound_id": 3452354, "pref_name": "2[4-BROMOPHENYLIMINO]-5-(PYRIDIN-2-YLMETHYLIDENE)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "BEGDHNXENGSYAE-LCYFTJDESA-N", "inchi": "InChI=1S/C15H10BrN3OS/c16-10-4-6-11(7-5-10)18-15-19-14(20)13(21-15)9-12-3-1-2-8-17-12/h1-9H,(H,18,19,20)/b13-9-", "smiles": "Brc1ccc(cc1)\\N=C/2\\NC(=O)\\C(=C\\c3ccccn3)\\S2"}, {"compound_id": 3233976, "pref_name": "N,N'-DIACETYLETHYLENEDIAMINE", "inchikey": "WNYIBZHOMJZDKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O2/c1-5(9)7-3-4-8-6(2)10/h3-4H2,1-2H3,(H,7,9)(H,8,10)", "smiles": "CC(=O)NCCNC(C)=O"}, {"compound_id": 3193514, "pref_name": "3-ETHYL-4,5-DIHYDRO-5-(3-METHYLTHIAZOLIDIN-2-YLIDENE)-2-(METHYLTHIO)-4-OXOTHIAZOLIUM TOLUENE-P-SULPHONATE", "inchikey": "NVXIKCSOINRPAD-UHFFFAOYSA-M", "inchi": "InChI=1/C10H15N2OS3.C7H8O3S/c1-4-12-8(13)7(16-10(12)14-3)9-11(2)5-6-15-9;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=C1C(SC(SC)=[N+]1CC)=C2SCCN2C.O=S(=O)([O-])C1=CC=C(C=C1)C"}, {"compound_id": 3432147, "pref_name": "BENZYLACETONE", "inchikey": "AKGGYBADQZYZPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3", "smiles": "CC(=O)CCc1ccccc1"}, {"compound_id": 3215990, "pref_name": "PRANOSAL", "inchikey": "TVNKQHWRADJSQD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H23NO3/c1-12-8-9-13(2)17(12)10-5-11-20-16(19)14-6-3-4-7-15(14)18/h3-4,6-7,12-13,18H,5,8-11H2,1-2H3", "smiles": "O=C(OCCCN1C(C)CCC1C)C=2C=CC=CC2O"}, {"compound_id": 3222431, "pref_name": "10,11-DIHYDRO-5H-DIBENZ(B,F)AZEPINE-5-CARBONYL CHLORIDE", "inchikey": "COHHZMJBMIHLGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNO/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2", "smiles": "ClC(=O)N1c2ccccc2CCc2c1cccc2"}, {"compound_id": 3451276, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-4-OXO-N-PHENYL-3H-IMIDAZO[4,5-C]PYRIDINE-5(4H)-CARBOXAMIDE", "inchikey": "GLXIKKZOKSIUOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28N8O2/c1-2-3-13-27-33-26-18-19-38(31(41)32-23-9-5-4-6-10-23)30(40)28(26)39(27)20-21-14-16-22(17-15-21)24-11-7-8-12-25(24)29-34-36-37-35-29/h4-12,14-19H,2-3,13,20H2,1H3,(H,32,41)(H,34,35,36,37)", "smiles": "CCCCc1nc2C=CN(C(=O)Nc3ccccc3)C(=O)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6"}, {"compound_id": 3203679, "pref_name": "7-\u00df-D-RIBOFURANOSYL-7H-PURINE", "inchikey": "TXDJXYCWUSYGSN-FDDDBJFASA-N", "inchi": "InChI=1/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-9-5(14)1-11-3-12-9/h1,3-4,6-8,10,15-17H,2H2", "smiles": "OCC1OC(N2C=NC=3N=CN=CC32)C(O)C1O"}, {"compound_id": 3235923, "pref_name": "N-(2-METHYL-2-NITROPROPYL)-4-NITROSOANILINE", "inchikey": "HGAHFVOTRBLLFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O3/c1-10(2,13(15)16)7-11-8-3-5-9(12-14)6-4-8/h3-6,11H,7H2,1-2H3", "smiles": "CC(C)(CNc1ccc(cc1)N=O)[N+](=O)[O-]"}, {"compound_id": 3238136, "pref_name": "5-METHYLPYRIDIN-2-AMINE", "inchikey": "CMBSSVKZOPZBKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)", "smiles": "Cc1ccc(N)nc1"}, {"compound_id": 3198247, "pref_name": "3-BENZOYLBENZONITRILE", "inchikey": "ICRUXLLOLAPKFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO/c15-10-11-5-4-8-13(9-11)14(16)12-6-2-1-3-7-12/h1-9H", "smiles": "O=C(c1ccccc1)c1cc(ccc1)C#N"}, {"compound_id": 3218599, "pref_name": "2-AMINO-7-NAPHTHOL", "inchikey": "WSUYONLKFXZZRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h1-6,12H,11H2", "smiles": "[Cl-].[NH3+]c1cc2c(cccc2O)cc1"}, {"compound_id": 3207342, "pref_name": "(R)-AZELASTINE", "inchikey": "MBUVEWMHONZEQD-GOSISDBHSA-N", "inchi": "InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m1/s1", "smiles": "CN1CCC[C@H](CC1)n1c(=O)c2ccccc2c(Cc2ccc(cc2)Cl)n1"}, {"compound_id": 3242986, "pref_name": "EMILIUM TOSILATE", "inchikey": "VWAHUIYNFBKPQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20NO/c1-13(2,3)9-8-11-6-5-7-12(10-11)14-4/h5-7,10H,8-9H2,1-4H3/q+1", "smiles": "COc1cccc(CC[N+](C)(C)C)c1.Cc2ccc(cc2)[S]([O-])(=O)=O"}, {"compound_id": 3438328, "pref_name": "N'-(4-(DIMETHYLAMINO)BENZYLIDENE)-4-FLUOROBENZOHYDRAZIDE", "inchikey": "DRWCGVXVGHOJLM-WOJGMQOQSA-N", "inchi": "InChI=1S/C16H16FN3O/c1-20(2)15-9-3-12(4-10-15)11-18-19-16(21)13-5-7-14(17)8-6-13/h3-11H,1-2H3,(H,19,21)/b18-11+", "smiles": "CN(C)c1ccc(\\C=N\\NC(=O)c2ccc(F)cc2)cc1"}, {"compound_id": 3448942, "pref_name": "2-ALLYL-4-BUTOXY-1-(ISOPENTYLOXY)BENZENE", "inchikey": "ZQVAIWQUIFGGKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O2/c1-5-7-12-19-17-9-10-18(16(14-17)8-6-2)20-13-11-15(3)4/h6,9-10,14-15H,2,5,7-8,11-13H2,1,3-4H3", "smiles": "CCCCOc1ccc(OCCC(C)C)c(CC=C)c1"}, {"compound_id": 3195593, "pref_name": "1,2-DIAMINOPROPANE", "inchikey": "AOHJOMMDDJHIJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3", "smiles": "CC(N)CN"}, {"compound_id": 3224764, "pref_name": "DIISOCYANATODIMETHYLSILANE", "inchikey": "ICFCQEJDICSLOV-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6N2O2Si/c1-9(2,5-3-7)6-4-8/h1-2H3", "smiles": "O=C=N[Si](N=C=O)(C)C"}, {"compound_id": 3221540, "pref_name": "CHOLEST-5-EN-3\u00df-YL PROPIONATE", "inchikey": "CCORPVHYPHHRKB-NXUCFJMCSA-N", "inchi": "InChI=1/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CC"}, {"compound_id": 3204357, "pref_name": "21-HYDROXY-2'-METHYL-16-\u00df-5'H-PREGNA-1,4,9(11)-TRIENO[17,16-D]OXAZOLE-3,20-DIONE 21-ACETATE", "inchikey": "WMPWEDBGNZYKAO-UHFFFAOYSA-N", "inchi": "InChI=1/C25H29NO5/c1-14-26-25(21(29)13-30-15(2)27)22(31-14)12-20-18-6-5-16-11-17(28)7-9-23(16,3)19(18)8-10-24(20,25)4/h7-9,11,18,20,22H,5-6,10,12-13H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C2=CCC4(C)C3CC5OC(=NC54C(=O)COC(=O)C)C)C"}, {"compound_id": 3230016, "pref_name": "TRISODIUM [N,N-BIS(PHOSPHONOMETHYL)GLYCINATO(5-)]NICKELATE(3-)", "inchikey": "HADWGUWEKQSABN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO8P2/c6-4(7)1-5(2-12-14(8)9)3-13-15(10)11/h8,10H,1-3H2,(H,6,7)/q-2", "smiles": "[Na+].[Na+].[Na+].[Ni++].[O-]P([O-])OCN(COP([O-])[O-])CC([O-])=O"}, {"compound_id": 3226182, "pref_name": "BENZENE, 1,3-DICHLORO-5-(1,3,3,3-TETRACHLORO-1-METHYLPROPYL)-", "inchikey": "DELZPCKTBPIBEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Cl6/c1-9(13,5-10(14,15)16)6-2-7(11)4-8(12)3-6/h2-4H,5H2,1H3", "smiles": "CC(Cl)(CC(Cl)(Cl)Cl)c1cc(Cl)cc(Cl)c1"}, {"compound_id": 2124473, "pref_name": "LEVOLEUCOVORIN CALCIUM", "inchikey": "KVUAALJSMIVURS-QNTKWALQSA-L", "inchi": "InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12-,13-;/m0./s1", "smiles": "Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2]"}, {"compound_id": 3206235, "pref_name": "2,5-BIS((1,1,3,3-TETRAMETHYLBUTYL)DITHIO)-1,3,4-THIADIAZOLE", "inchikey": "LRYZVOQZDMSPCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34N2S5/c1-15(2,3)11-17(7,8)24-22-13-19-20-14(21-13)23-25-18(9,10)12-16(4,5)6/h11-12H2,1-10H3", "smiles": "CC(C)(C)CC(C)(C)SSc1nnc(SSC(C)(C)CC(C)(C)C)s1"}, {"compound_id": 3206544, "pref_name": "TRANS-TETRAHYDROTHIOPHENE-3,4-DIOL 1,1-DIOXIDE", "inchikey": "LDVDYVUZEKIBDP-QWWZWVQMSA-N", "inchi": "InChI=1/C4H8O4S/c5-3-1-9(7,8)2-4(3)6/h3-6H,1-2H2", "smiles": "O=S1(=O)CC(O)C(O)C1"}, {"compound_id": 3441296, "pref_name": "N-(4-METHYLPYRIMIDIN-2-YLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "XBWCFIZWQKRRDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N4O4S/c1-14-12-13-19-17(20-14)21-18(24)22-27(25,26)16-11-9-7-5-3-2-4-6-8-10-15(16)23/h12-13,16H,2-11H2,1H3,(H2,19,20,21,22,24)", "smiles": "Cc1ccnc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)n1"}, {"compound_id": 3220535, "pref_name": "7-[(4-AMINO-3-METHYLBENZOYL)AMINO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "HSSHAQANFGBAQC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N2O5S/c1-10-6-11(2-5-16(10)19)18(22)20-13-3-4-15-12(7-13)8-14(9-17(15)21)26(23,24)25/h2-9,21H,19H2,1H3,(H,20,22)(H,23,24,25)", "smiles": "O=C(NC=1C=CC2=C(O)C=C(C=C2C1)S(=O)(=O)O)C3=CC=C(N)C(=C3)C"}, {"compound_id": 3441402, "pref_name": "1-HYDROXY-3-ISOPENTOXYBENZENE", "inchikey": "DHZHKXHJUIRCCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-9(2)6-7-13-11-5-3-4-10(12)8-11/h3-5,8-9,12H,6-7H2,1-2H3", "smiles": "CC(C)CCOc1cccc(O)c1"}, {"compound_id": 2320332, "pref_name": "NORETHANDROLONE", "inchikey": "ZDHCJEIGTNNEMY-XGXHKTLJSA-N", "inchi": "InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C"}, {"compound_id": 3225590, "pref_name": "N-OCTYLBENZENESULPHONAMIDE", "inchikey": "ONGMSIYISVEKDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23NO2S/c1-2-3-4-5-6-10-13-15-18(16,17)14-11-8-7-9-12-14/h7-9,11-12,15H,2-6,10,13H2,1H3", "smiles": "CCCCCCCCNS(=O)(=O)c1ccccc1"}, {"compound_id": 3459044, "pref_name": "3-CHLORO-2-ETHOXY-3,4-DIHYDRO-2H-1-BENZOTHIOPYRAN-4-OL", "inchikey": "NLGZULOSLSTRBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO2S/c1-2-14-11-9(12)10(13)7-5-3-4-6-8(7)15-11/h3-6,9-11,13H,2H2,1H3", "smiles": "CCOC1Sc2ccccc2C(O)C1Cl"}, {"compound_id": 3246136, "pref_name": "N-(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)BENZENESULPHONAMIDE", "inchikey": "ALNLGFPQRQFZBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl2N4O2S/c10-7-12-8(11)14-9(13-7)15-18(16,17)6-4-2-1-3-5-6/h1-5H,(H,12,13,14,15)", "smiles": "Clc1nc(NS(=O)(=O)c2ccccc2)nc(Cl)n1"}, {"compound_id": 3233689, "pref_name": "SODIUM 4-[[5-[(2,4-DIMETHYLPHENYL)AZO]-2,4-DIHYDROXYPHENYL]AZO]BENZENESULPHONATE", "inchikey": "QKFQABDKMNQWLM-UHFFFAOYSA-M", "inchi": "InChI=1/C20H18N4O5S.Na/c1-12-3-8-16(13(2)9-12)22-24-18-10-17(19(25)11-20(18)26)23-21-14-4-6-15(7-5-14)30(27,28)29;/h3-11,25-26H,1-2H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC=C(C=C3C)C)C(O)=CC2O)C=C1"}, {"compound_id": 3257554, "pref_name": "3-PHENYL PROPYL HEXANOATE", "inchikey": "RSOGLEKUVSFLMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10H,2-3,5,8,11-13H2,1H3", "smiles": "CCCCCC(=O)OCCCc1ccccc1"}, {"compound_id": 3250631, "pref_name": "OXACYCLOHEXADEC-13-EN-2-ONE", "inchikey": "AGZBJJSLDGWKSU-CSKARUKUSA-N", "inchi": "InChI=1/C15H26O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h8,10H,1-7,9,11-14H2", "smiles": "O=C1OCCC=CCCCCCCCCCC1"}, {"compound_id": 3445877, "pref_name": "7-(4-NITROPHENYLAMINO)-2-PHENYLQUINOLINE-4-CARBOXYLIC ACID", "inchikey": "JIYLMTBRTWOKHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15N3O4/c26-22(27)19-13-20(14-4-2-1-3-5-14)24-21-12-16(8-11-18(19)21)23-15-6-9-17(10-7-15)25(28)29/h1-13,23H,(H,26,27)", "smiles": "OC(=O)c1cc(nc2cc(Nc3ccc(cc3)[N+](=O)[O-])ccc12)c4ccccc4"}, {"compound_id": 3248463, "pref_name": "AMINOREX", "inchikey": "SYAKTDIEAPMBAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)", "smiles": "C1C(OC(=N1)N)C2=CC=CC=C2"}, {"compound_id": 3240446, "pref_name": "2-[2-[2-[2-(1-METHYL-2-PROP-2-ENOYLOXY-ETHOXY)ETHOXYMETHYL]-2-[2-(2-PROP-2-ENOYLOXYPROPOXY)ETHOXYMETHYL]BUTOXY]ETHOXY]PROPYL PROP-2-ENOATE", "inchikey": "MQTGBHMQHUTGPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H50O12/c1-8-27(31)40-19-24(5)38-16-14-36-22-30(11-4,21-35-13-12-34-18-26(7)42-29(33)10-3)23-37-15-17-39-25(6)20-41-28(32)9-2/h8-10,24-26H,1-3,11-23H2,4-7H3", "smiles": "CCC(COCCOCC(C)OC(=O)C=C)(COCCOC(C)COC(=O)C=C)COCCOC(C)COC(=O)C=C"}, {"compound_id": 3262447, "pref_name": "DISULFOTON SULFONE", "inchikey": "BKVJOVPVLOJPKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3", "smiles": "CCOP(=S)(OCC)SCCS(=O)(=O)CC"}, {"compound_id": 3202811, "pref_name": "TEBUCONAZOLE", "inchikey": "PXMNMQRDXWABCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3", "smiles": "CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O"}, {"compound_id": 3229524, "pref_name": "3-(3-HYDROXYBUTOXY)BUTAN-1-OL", "inchikey": "HNXKBOZFEUCZHF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O3/c1-7(10)4-6-11-8(2)3-5-9/h7-10H,3-6H2,1-2H3", "smiles": "CC(O)CCOC(C)CCO"}, {"compound_id": 3440213, "pref_name": "5-(3-CHLOROPHENOXY)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE O-(2-CHLOROTHIAZOL-5-YL)METHYL OXIME", "inchikey": "IEJJLQUGGCHORN-HCGXMYGOSA-N", "inchi": "InChI=1S/C16H11Cl2F3N4O2S/c1-25-14(27-10-4-2-3-9(17)5-10)12(13(24-25)16(19,20)21)7-23-26-8-11-6-22-15(18)28-11/h2-7H,8H2,1H3/b23-7+", "smiles": "Cn1nc(c(\\C=N\\OCc2cnc(Cl)s2)c1Oc3cccc(Cl)c3)C(F)(F)F"}, {"compound_id": 3258030, "pref_name": "4-ANILINO-2-[3,5-DIMETHOXY-4-(2-METHOXYETHOXY)PHENYL]BUT-2-ENENITRILE", "inchikey": "BUHRJFWLDBHDOO-UHFFFAOYSA-N", "inchi": "InChI=1/C21H24N2O4/c1-24-11-12-27-21-19(25-2)13-17(14-20(21)26-3)16(15-22)9-10-23-18-7-5-4-6-8-18/h4-9,13-14,23H,10-12H2,1-3H3", "smiles": "N#CC(=CCNC=1C=CC=CC1)C2=CC(OC)=C(OCCOC)C(OC)=C2"}, {"compound_id": 3428153, "pref_name": "[5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-CARBAMIC ACID METHYL ESTER ", "inchikey": "QBGRLRJVZIAFPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O2/c1-20-15(19)18-13-7-3-4-10-11(13)5-2-6-12(10)14-8-16-9-17-14/h3-4,7-9,12H,2,5-6H2,1H3,(H,16,17)(H,18,19)", "smiles": "COC(=O)Nc1cccc2C(CCCc12)c3c[nH]cn3"}, {"compound_id": 3249405, "pref_name": "1,3-BENZODIOXOLE, 2-HEXYL-2-METHYL-", "inchikey": "QFMCXXKXMZKMLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-3-4-5-8-11-14(2)15-12-9-6-7-10-13(12)16-14/h6-7,9-10H,3-5,8,11H2,1-2H3", "smiles": "CCCCCCC1(C)Oc2c(O1)cccc2"}, {"compound_id": 3250604, "pref_name": "1,1'-BINAPHTHYL-4,4'-YLENEDIAMINE", "inchikey": "RZPBZEISZUFQSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2/c21-19-11-9-15(13-5-1-3-7-17(13)19)16-10-12-20(22)18-8-4-2-6-14(16)18/h1-12H,21-22H2", "smiles": "Nc1c2ccccc2c(cc1)c1c2ccccc2c(N)cc1"}, {"compound_id": 3210683, "pref_name": "2-AMINO-3-CHLOROBENZOIC ACID", "inchikey": "LWUAMROXVQLJKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H,10,11)", "smiles": "Nc1c(Cl)cccc1C(=O)O"}, {"compound_id": 2320064, "pref_name": "AZELOPRAZOLE SODIUM", "inchikey": "HXDOUUHARCBYLF-VNUFCWELSA-N", "inchi": "InChI=1S/C22H26N3O4S.Na/c1-14-9-23-19(13-30(26)21-24-17-7-5-6-8-18(17)25-21)15(2)20(14)27-10-16-11-28-22(3,4)29-12-16;/h5-9,16H,10-13H2,1-4H3;/q-1;+1/t30-;/m1./s1", "smiles": "Cc1cnc(C[S@@+]([O-])c2nc3ccccc3[n-]2)c(C)c1OCC1COC(C)(C)OC1.[Na+]"}, {"compound_id": 3432077, "pref_name": "DIFLUFENICAN", "inchikey": "WYEHFWKAOXOVJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)", "smiles": "Fc1ccc(NC(=O)c2cccnc2Oc3cccc(c3)C(F)(F)F)c(F)c1"}, {"compound_id": 3458957, "pref_name": "{3-[3-(4-CHLORO-PHENYL)-2-(4-CHLORO-PHENYLIMINO)-4-OXOTHIAZOLIDIN-5-YLIDENEMETHYL]-PHENOXY}-ACETIC ACID", "inchikey": "ICHTZDRFPNYELH-CIFGJUBISA-N", "inchi": "InChI=1S/C24H16Cl2N2O4S/c25-16-4-8-18(9-5-16)27-24-28(19-10-6-17(26)7-11-19)23(31)21(33-24)13-15-2-1-3-20(12-15)32-14-22(29)30/h1-13H,14H2,(H,29,30)/b21-13+,27-24-", "smiles": "OC(=O)COc1cccc(\\C=C/2\\S\\C(=N/c3ccc(Cl)cc3)\\N(C2=O)c4ccc(Cl)cc4)c1"}, {"compound_id": 3198751, "pref_name": "2-(6-CHLOROPYRIDAZIN-3-YL)PHENOL", "inchikey": "FRWYZVRPWFWYFU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7ClN2O/c11-10-6-5-8(12-13-10)7-3-1-2-4-9(7)14/h1-6,14H", "smiles": "ClC=1N=NC(=CC1)C2=CC=CC=C2O"}, {"compound_id": 3456710, "pref_name": "1,1,1-TRIFLUORO-3-(UNDECYLTHIO)PROPAN-2-ONE", "inchikey": "KYDANCUFMCPVOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25F3OS/c1-2-3-4-5-6-7-8-9-10-11-19-12-13(18)14(15,16)17/h2-12H2,1H3", "smiles": "CCCCCCCCCCCSCC(=O)C(F)(F)F"}, {"compound_id": 3459836, "pref_name": "CIS-4-(4-(METHYLSULFONYL)PHENYL)-3-PHENOXY-1-PROPYL-AZETIDIN-2-ONE", "inchikey": "DWXKGZDXBKCCFJ-MSOLQXFVSA-N", "inchi": "InChI=1S/C19H21NO4S/c1-3-13-20-17(14-9-11-16(12-10-14)25(2,22)23)18(19(20)21)24-15-7-5-4-6-8-15/h4-12,17-18H,3,13H2,1-2H3/t17-,18+/m1/s1", "smiles": "CCCN1[C@@H]([C@H](Oc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3449160, "pref_name": "1-ALLYL-2,3-DIBUTOXYBENZENE", "inchikey": "VRXRZYRJAZOFDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-4-7-13-18-16-12-9-11-15(10-6-3)17(16)19-14-8-5-2/h6,9,11-12H,3-5,7-8,10,13-14H2,1-2H3", "smiles": "CCCCOc1cccc(CC=C)c1OCCCC"}, {"compound_id": 3252858, "pref_name": "ETHYL N-ETHYL-\u00df-ALANINATE", "inchikey": "CNRWEHBBGLCEHG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO2/c1-3-8-6-5-7(9)10-4-2/h8H,3-6H2,1-2H3", "smiles": "O=C(OCC)CCNCC"}, {"compound_id": 3454985, "pref_name": "N-TERT-BUTYL-N'-(4-BUTYLBENZOYL)-2-CHLOROBENZOHYDRAZIDE", "inchikey": "KFPAKOVKYAAIGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27ClN2O2/c1-5-6-9-16-12-14-17(15-13-16)20(26)24-25(22(2,3)4)21(27)18-10-7-8-11-19(18)23/h7-8,10-15H,5-6,9H2,1-4H3,(H,24,26)", "smiles": "CCCCc1ccc(cc1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C"}, {"compound_id": 3455628, "pref_name": "2-(2-CHLORO-5-FLUORO-4-(TRIFLUOROMETHOXY)PHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "ACNMOQGKKPWRTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H5ClF6N2O2S/c16-6-4-11(26-15(20,21)22)9(19)5-10(6)24-14(25)23-13(27-24)12-7(17)2-1-3-8(12)18/h1-5H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3cc(F)c(OC(F)(F)F)cc3Cl"}, {"compound_id": 3258145, "pref_name": "PHENYLPIRACETAM", "inchikey": "LYONXVJRBWWGQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c13-11(15)8-14-7-10(6-12(14)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,15)", "smiles": "C1C(CN(C1=O)CC(=O)N)C2=CC=CC=C2"}, {"compound_id": 3234759, "pref_name": "ACETAMIDE, N-[3-(ETHYLAMINO)-4-(2-METHOXYETHOXY)PHENYL]-", "inchikey": "YCBDVCSNGODBQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O3/c1-4-14-12-9-11(15-10(2)16)5-6-13(12)18-8-7-17-3/h5-6,9,14H,4,7-8H2,1-3H3,(H,15,16)", "smiles": "CCNc1cc(NC(=O)C)ccc1OCCOC"}, {"compound_id": 3429533, "pref_name": "[(1S)-5-{3-[4-(4-ETHOXY-1,3-THIAZOL-2-YL)-2-PROPYLPHENOXY]-PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "DTSZUNRPQWYGHX-FQEVSTJZSA-N", "inchi": "InChI=1S/C28H33NO5S/c1-3-6-21-15-22(28-29-26(18-35-28)32-4-2)9-12-25(21)34-14-5-13-33-23-10-11-24-19(16-23)7-8-20(24)17-27(30)31/h9-12,15-16,18,20H,3-8,13-14,17H2,1-2H3,(H,30,31)/t20-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(OCC)cs4"}, {"compound_id": 3222571, "pref_name": "DISODIUM 7-[[4-[[4-[[4-(BENZOYLAMINO)BENZOYL]AMINO]-O-TOLYL]AZO]PHENYL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "OGIOWQXGUNUPJM-UHFFFAOYSA-L", "inchi": "InChI=1/C37H28N6O8S2.2Na/c1-23-19-30(39-37(45)25-7-10-27(11-8-25)38-36(44)24-5-3-2-4-6-24)17-18-34(23)43-41-29-15-13-28(14-16-29)40-42-31-12-9-26-20-32(52(46,47)48)22-35(33(26)21-31)53(49,50)51;;/h2-22H,1H3,(H,38,44)(H,39,45)(H,46,47,48)(H,49,50,51);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C=C1)C(=O)NC2=CC=C(N=NC3=CC=C(N=NC4=CC=C5C=C(C=C(C5=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C3)C(=C2)C)C=6C=CC=CC6"}, {"compound_id": 3257392, "pref_name": "3-[3-(ALLYLOXY)-2-HYDROXYPROPOXY]PENTANE-2,4-DIONE", "inchikey": "GVAGLAABBPHREE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O5/c1-4-5-15-6-10(14)7-16-11(8(2)12)9(3)13/h4,10-11,14H,1,5-7H2,2-3H3", "smiles": "O=C(C)C(OCC(O)COCC=C)C(=O)C"}, {"compound_id": 3249447, "pref_name": "NIOBIUM OXIDE", "inchikey": "URLJKFSTXLNXLG-UHFFFAOYSA-N", "inchi": "InChI=1S/2Nb.5O/q2*+5;5*-2", "smiles": "[O--].[O--].[O--].[O--].[O--].[Nb+5].[Nb+5]"}, {"compound_id": 3456070, "pref_name": "(E)-2-(5-(CHLOROMETHYL)-5-METHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "LKXISKXRCZYQGA-AWNIVKPZSA-N", "inchi": "InChI=1S/C9H11ClN4O3/c1-9(5-10)3-7(14-17-9)12-8(15)6(4-11)13-16-2/h3,5H2,1-2H3,(H,12,14,15)/b13-6+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(C)(CCl)C1"}, {"compound_id": 3427061, "pref_name": "N-(3-CHLOROPYRIDIN-4-YL)-8-METHOXY-2-(TRIFLUOROMETHYL)QUINOLINE-5-CARBOXAMIDE ", "inchikey": "KWMBPADFEBNIHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClF3N3O2/c1-26-13-4-2-10(16(25)23-12-6-7-22-8-11(12)18)9-3-5-14(17(19,20)21)24-15(9)13/h2-8H,1H3,(H,22,23,25)", "smiles": "COc1ccc(C(=O)Nc2ccncc2Cl)c3ccc(nc13)C(F)(F)F"}, {"compound_id": 3205332, "pref_name": "C16 ALKYL AMIDOPROPYL AMINE OXIDE", "inchikey": "VDOBPVHESOLKHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(23)21-18-16-19-22-24/h2-19,22H2,1H3,(H,21,23)", "smiles": "[O-][N+]([H])([H])CCCNC(CCCCCCCCCCCCCCCC)=O"}, {"compound_id": 2131250, "pref_name": "PANTOPRAZOLE", "inchikey": "IQPSEEYGBUAQFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)", "smiles": "COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC"}, {"compound_id": 3430924, "pref_name": "(+)-EUDESMIN", "inchikey": "PEUUVVGQIVMSAW-RZTYQLBFSA-N", "inchi": "InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1", "smiles": "COc1ccc(cc1OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4ccc(OC)c(OC)c4"}, {"compound_id": 3240482, "pref_name": "ISOALLOLITHOCHOLIC ACID", "inchikey": "SMEROWZSTRWXGI-XBESLWPFSA-N", "inchi": "InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18+,19-,20+,21+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3229627, "pref_name": "4-(HYDROXYMETHYL)BENZOPHENONE", "inchikey": "YZHGHGHCDSLOBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9,15H,10H2", "smiles": "OCC1=CC=C(C=C1)C(=O)C1=CC=CC=C1"}, {"compound_id": 3243856, "pref_name": "[4-[[4-(DIMETHYLAMINO)-O-TOLYL][4-(DIMETHYLAMINO)PHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "IXWCEJQANYOPEE-UHFFFAOYSA-M", "inchi": "InChI=1/C26H32N3.ClH/c1-19-18-24(29(6)7)16-17-25(19)26(20-8-12-22(13-9-20)27(2)3)21-10-14-23(15-11-21)28(4)5;/h8-18H,1-7H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=C(C=CC1C(=C2C=CC(C=C2)=[N+](C)C)C3=CC=C(C=C3C)N(C)C)N(C)C"}, {"compound_id": 3455488, "pref_name": "METHYL 2-CHLORO-5-((2-(NITROIMINO)IMIDAZOLIDIN-1-YL)METHYL)NICOTINATE", "inchikey": "DSSFLEYRVNXRTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClN5O4/c1-21-10(18)8-4-7(5-14-9(8)12)6-16-3-2-13-11(16)15-17(19)20/h4-5H,2-3,6H2,1H3,(H,13,15)", "smiles": "COC(=O)c1cc(CN2CCN/C/2=N\\[N+](=O)[O-])cnc1Cl"}, {"compound_id": 3229299, "pref_name": "CLODANOLENE", "inchikey": "HIQONTNPQNNMST-UBKPWBPPSA-N", "inchi": "InChI=1S/C14H9Cl2N3O3/c15-10-3-1-8(5-11(10)16)12-4-2-9(22-12)6-17-19-7-13(20)18-14(19)21/h1-6H,7H2,(H,18,20,21)/b17-6+", "smiles": "[Na+].Clc1ccc(cc1Cl)c2oc(cc2)/C=N/N3CC(=O)[N-]C3=O"}, {"compound_id": 3202961, "pref_name": "2-[2-(2-ETHOXYETHOXY)ETHOXY]ETHANOL", "inchikey": "WFSMVVDJSNMRAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3", "smiles": "CCOCCOCCOCCO"}, {"compound_id": 3230064, "pref_name": "TRIOCTADECYL PHOSPHITE", "inchikey": "CNUJLMSKURPSHE-UHFFFAOYSA-N", "inchi": "InChI=1/C54H111O3P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58(56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3", "smiles": "O(P(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3239134, "pref_name": "RETINOL ACETATE", "inchikey": "QGNJRVVDBSJHIZ-QHLGVNSISA-N", "inchi": "InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+", "smiles": "CC(=O)OCC=C(/C)C=CC=C(/C)C=CC1=C(C)CCCC1(C)C"}, {"compound_id": 3219679, "pref_name": "5-METHOXY-1H-BENZIMIDAZOLE", "inchikey": "ILMHAGCURJPNRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)", "smiles": "COc1cc2c(cc1)nc[nH]2"}, {"compound_id": 2125176, "pref_name": "ROCURONIUM BROMIDE", "inchikey": "OYTJKRAYGYRUJK-FMCCZJBLSA-M", "inchi": "InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1", "smiles": "C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-]"}, {"compound_id": 3223536, "pref_name": "PIPERAZINE-1-DITHIOCARBOXYLIC ACID", "inchikey": "IDIICHZCEIGXGB-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)", "smiles": "S=C(S)N1CCNCC1"}, {"compound_id": 3436670, "pref_name": "4-(2-BROMO-5-METHYL-5H-INDOLO[2,3-B]QUINOLIN-11-YLAMINO)PHENYL)ETHANOL", "inchikey": "IAJVPCWWRWTZSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20BrN3O/c1-28-21-11-8-16(25)14-19(21)23(26-17-9-6-15(7-10-17)12-13-29)22-18-4-2-3-5-20(18)27-24(22)28/h2-11,14,26,29H,12-13H2,1H3", "smiles": "Cn1c2ccc(Br)cc2c(Nc3ccc(CCO)cc3)c4c5ccccc5nc14"}, {"compound_id": 3221733, "pref_name": "PHENYLCYCLIDINE HYDROBROMIDE", "inchikey": "NIWLZFCGPBHMQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N.BrH/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18;/h1,4-5,10-11H,2-3,6-9,12-15H2;1H", "smiles": "Br.C1CCN(CC1)C1(CCCCC1)C1=CC=CC=C1"}, {"compound_id": 3230435, "pref_name": "3,3'-OXYBIS[TETRAHYDROTHIOPHENE] 1,1,1',1'-TETRAOXIDE", "inchikey": "LXMDAGYXJGGKTH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O5S2/c9-14(10)3-1-7(5-14)13-8-2-4-15(11,12)6-8/h7-8H,1-6H2", "smiles": "O=S1(=O)CCC(OC2CCS(=O)(=O)C2)C1"}, {"compound_id": 3222080, "pref_name": "(1S-(1ALPHA,2BETA,5ALPHA))-6,6-DIMETHYLBICYCLO(3.1.1)HEPTAN-2-AMINE", "inchikey": "VFQYFRUGGATHGJ-FXQIFTODSA-N", "inchi": "InChI=1S/C9H17N/c1-9(2)6-3-4-8(10)7(9)5-6/h6-8H,3-5,10H2,1-2H3/t6-,7-,8-/m0/s1", "smiles": "CC1(C)[C@@H]2C[C@H]1[C@@H](N)CC2"}, {"compound_id": 3203725, "pref_name": "SODIUM O,O-DIETHYL DITHIOPHOSPHATE", "inchikey": "ZKDDJTYSFCWVGS-UHFFFAOYSA-M", "smiles": "[Na+].CCOP([S-])(=S)OCC"}, {"compound_id": 3429793, "pref_name": "3,3'-((4-(DIMETHYLAMINO)PHENYL)METHYLENE)BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "HNMKRXCKXKYTJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21NO6/c1-28(2)16-13-11-15(12-14-16)21(22-24(29)17-7-3-5-9-19(17)33-26(22)31)23-25(30)18-8-4-6-10-20(18)34-27(23)32/h3-14,21,29-30H,1-2H3", "smiles": "CN(C)c1ccc(cc1)C(C2=C(O)c3ccccc3OC2=O)C4=C(O)c5ccccc5OC4=O"}, {"compound_id": 3213372, "pref_name": "2,4-DIMETHYLRESORCINOL", "inchikey": "RJWLXGOSIRVRAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-5-3-4-7(9)6(2)8(5)10/h3-4,9-10H,1-2H3", "smiles": "Cc1c(O)c(C)c(O)cc1"}, {"compound_id": 3203783, "pref_name": "2,4-DIISOCYANATO-1-METHYLCYCLOHEXANE", "inchikey": "VZDIRINETBAVAV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h7-9H,2-4H2,1H3", "smiles": "O=C=NC1CCC(C)C(N=C=O)C1"}, {"compound_id": 3450280, "pref_name": "1-[2-(2-CHLOROBENZYLOXY)-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE", "inchikey": "LKJDYMPBWWAXQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl3N2O/c19-14-5-6-15(17(21)9-14)18(10-23-8-7-22-12-23)24-11-13-3-1-2-4-16(13)20/h1-9,12,18H,10-11H2", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc3ccccc3Cl)c(Cl)c1"}, {"compound_id": 3441171, "pref_name": "7-METHYL-2-(PYRIDIN-3-YL)CHROMAN-4-ONE", "inchikey": "OHZXYKNCJFVELN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c1-10-4-5-12-13(17)8-14(18-15(12)7-10)11-3-2-6-16-9-11/h2-7,9,14H,8H2,1H3", "smiles": "Cc1ccc2C(=O)CC(Oc2c1)c3cccnc3"}, {"compound_id": 2124678, "pref_name": "MIGALASTAT HYDROCHLORIDE", "inchikey": "ZJIHMALTJRDNQI-OLALXQGDSA-N", "inchi": "InChI=1S/C6H13NO4.ClH/c8-2-3-5(10)6(11)4(9)1-7-3;/h3-11H,1-2H2;1H/t3-,4+,5+,6-;/m1./s1", "smiles": "Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3441895, "pref_name": "SODIUM(2,4-DIMETHOXYPHENYL)(1-ISOPROPYL-2,4-DIOXOPYRROLIDIN-3-YLIDENE)METHANOLATE", "inchikey": "YERXCSFDSPUDQF-BGWNKZQTSA-M", "inchi": "InChI=1S/C16H19NO5.Na/c1-9(2)17-8-12(18)14(16(17)20)15(19)11-6-5-10(21-3)7-13(11)22-4;/h5-7,9,19H,8H2,1-4H3;/q;+1/p-1/b15-14-;", "smiles": "[Na+].COc1ccc(\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\[O-])c(OC)c1"}, {"compound_id": 3451590, "pref_name": "1-(4-BROMO-2,6-DIMETHYLPHENYL)-3-((4-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)-1-HYDROXYCYCLOHEXYL)METHYL)UREA", "inchikey": "BRYGNSSXCFGQGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33Br2ClN2O3/c1-19-13-25(32)14-20(2)28(19)35-29(36)34-18-30(37)11-9-21(10-12-30)15-23-16-24(31)5-8-27(23)38-17-22-3-6-26(33)7-4-22/h3-8,13-14,16,21,37H,9-12,15,17-18H2,1-2H3,(H2,34,35,36)", "smiles": "Cc1cc(Br)cc(C)c1NC(=O)NCC2(O)CCC(Cc3cc(Br)ccc3OCc4ccc(Cl)cc4)CC2"}, {"compound_id": 3250420, "pref_name": "FONOFOS OXON", "inchikey": "KKVDUJRKQVHKBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O2PS/c1-3-12-13(11,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3", "smiles": "CCO[P](=O)(CC)Sc1ccccc1;CCOP(=O)(CC)SC1=CC=CC=C1"}, {"compound_id": 3430425, "pref_name": "PARIETIN", "inchikey": "VUUONEBXXLQCQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-6-3-9(17)12-13(14(6)19)15(20)8-4-7(22-2)5-10(18)11(8)16(12)21/h3-5,17-19H,1-2H3", "smiles": "COc1cc(O)c2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2c1"}, {"compound_id": 3210487, "pref_name": "4,4'-DICHLORODIPHENYL SULFONE", "inchikey": "GPAPPPVRLPGFEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H", "smiles": "Clc1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1"}, {"compound_id": 3257972, "pref_name": "4-(2,2-DICHLORO-1,1-DIFLUOROETHOXY)ANILINE", "inchikey": "MQJBOCAFCBRKTK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7Cl2F2NO/c9-7(10)8(11,12)14-6-3-1-5(13)2-4-6/h1-4,7H,13H2", "smiles": "FC(F)(OC1=CC=C(N)C=C1)C(Cl)Cl"}, {"compound_id": 3246894, "pref_name": "XANTHOSINE 5-TRIPHOSPHATE", "inchikey": "CAEFEWVYEZABLA-LZGMGDPASA-N", "inchi": "InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9?/m1/s1", "smiles": "O[C@H]1[C@@H](O)C(O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23"}, {"compound_id": 3451812, "pref_name": "3-(4-METHYLPHENYL)-4-(PIPERIDIN-1-YLMETHYL)SYDNONE", "inchikey": "PMMJRJXQEATCKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O2/c1-12-5-7-13(8-6-12)18-14(15(19)20-16-18)11-17-9-3-2-4-10-17/h5-8H,2-4,9-11H2,1H3", "smiles": "Cc1ccc(cc1)[n+]2noc([O-])c2CN3CCCCC3"}, {"compound_id": 3438714, "pref_name": "N-[(E)-1-(1H-BENZIMIDAZOL-2-YL)-2-(PHENYL)VINYL]BENZAMIDE", "inchikey": "JTRYWBLMSLZKNJ-HMMYKYKNSA-N", "inchi": "InChI=1S/C22H17N3O/c26-22(17-11-5-2-6-12-17)25-20(15-16-9-3-1-4-10-16)21-23-18-13-7-8-14-19(18)24-21/h1-15H,(H,23,24)(H,25,26)/b20-15+", "smiles": "O=C(N\\C(=C\\c1ccccc1)\\c2nc3ccccc3[nH]2)c4ccccc4"}, {"compound_id": 3205497, "pref_name": "N-METHYLOCTADECYLAMINE", "inchikey": "SZEGKVHRCLBFKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H41N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h20H,3-19H2,1-2H3", "smiles": "N(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3455876, "pref_name": "(E)-2-(5,5-BIS(CHLOROMETHYL)-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "KVAHWAZNNCOBIV-MKMNVTDBSA-N", "inchi": "InChI=1S/C9H10Cl2N4O3/c1-17-14-6(3-12)8(16)13-7-2-9(4-10,5-11)18-15-7/h2,4-5H2,1H3,(H,13,15,16)/b14-6+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(CCl)(CCl)C1"}, {"compound_id": 3252547, "pref_name": "5,8,11,14,17-PENTAOXAHENEICOSANE", "inchikey": "MQGIBEAIDUOVOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O5/c1-3-5-7-17-9-11-19-13-15-21-16-14-20-12-10-18-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCOCCOCCOCCOCCOCCCC"}, {"compound_id": 3256756, "pref_name": "BENZOIC ACID, 3,4,5-TRIHYDROXY-, METHYL ESTER", "inchikey": "FBSFWRHWHYMIOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3", "smiles": "COC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3230923, "pref_name": "N-ETHYL-2,2-DIISOPROPYLBUTANAMIDE", "inchikey": "PCOMMNVANAQDMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25NO/c1-7-12(9(3)4,10(5)6)11(14)13-8-2/h9-10H,7-8H2,1-6H3,(H,13,14)", "smiles": "CCNC(=O)C(CC)(C(C)C)C(C)C"}, {"compound_id": 3459008, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-((R)-2-MERCAPTO-3-PHENYLPROPANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "FUPIWNOUZITLIJ-FXDYGKIASA-N", "inchi": "InChI=1S/C30H32N2O4S/c33-27(26(37)20-21-9-3-1-4-10-21)32-30(17-7-8-18-30)29(36)31-25(28(34)35)19-22-13-15-24(16-14-22)23-11-5-2-6-12-23/h1-6,9-16,25-26,37H,7-8,17-20H2,(H,31,36)(H,32,33)(H,34,35)/t25?,26-/m1/s1", "smiles": "OC(=O)C(Cc1ccc(cc1)c2ccccc2)NC(=O)C3(CCCC3)NC(=O)[C@H](S)Cc4ccccc4"}, {"compound_id": 3429137, "pref_name": "3-(3-CHLOROPHENYLAMINO)-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE ", "inchikey": "HZABYKIBHSBGPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3O2/c19-10-4-3-5-11(8-10)21-16-15(17(23)22-18(16)24)13-9-20-14-7-2-1-6-12(13)14/h1-9,20H,(H2,21,22,23,24)", "smiles": "Clc1cccc(NC2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c1"}, {"compound_id": 3223747, "pref_name": "3,7,11,15-TETRAMETHYL-2-HEXADECENYL (9Z,12Z)-OCTADECA-9,12-DIENOATE", "inchikey": "AZVBWBSWMFXNTB-FPYNWASBSA-N", "inchi": "InChI=1/C38H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h11-12,14-15,32,34-36H,7-10,13,16-31,33H2,1-6H3", "smiles": "O=C(OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3428710, "pref_name": "4-AMINO-2-(2-DIMETHYLAMINO-ETHYL)-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "DVQWTHIYRCEPTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O2/c1-22(2)9-10-23-19(24)17-14-6-4-3-5-12(14)11-13-7-8-15(21)18(16(13)17)20(23)25/h3-8,11H,9-10,21H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2c(N)ccc3cc4ccccc4c(C1=O)c23"}, {"compound_id": 3238205, "pref_name": "1,5-BIS[(3-METHYLOXYPROPYL)AMINO]-9,10-ANTHRACENEDIONE", "inchikey": "BTCOFBMHRIBRNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-27-13-5-11-23-17-9-3-7-15-19(17)21(25)16-8-4-10-18(20(16)22(15)26)24-12-6-14-28-2/h3-4,7-10,23-24H,5-6,11-14H2,1-2H3", "smiles": "COCCCNc1cccc2C(=O)c3c(NCCCOC)cccc3C(=O)c12"}, {"compound_id": 3434716, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(1-(4-FLUOROPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "BFDCOGMSARKZJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22F2N4O2S/c1-12(2)25-21(29)20(15-6-8-16(23)9-7-15)28(17-10-5-13(3)18(24)11-17)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccc(F)cc3"}, {"compound_id": 3450155, "pref_name": "O-(2-(4-(2-ETHYLBUTYL)PHENOXY)ETHYL)-N-ISOPROPYLHYDROXYLAMINE", "inchikey": "ROKABDFXVUGFFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29NO2/c1-5-15(6-2)13-16-7-9-17(10-8-16)19-11-12-20-18-14(3)4/h7-10,14-15,18H,5-6,11-13H2,1-4H3", "smiles": "CCC(CC)Cc1ccc(OCCONC(C)C)cc1"}, {"compound_id": 3225732, "pref_name": "N-BOC-4-HYDROXYPIPERIDINE", "inchikey": "PWQLFIKTGRINFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h8,12H,4-7H2,1-3H3", "smiles": "CC(C)(C)OC(=O)N1CCC(O)CC1"}, {"compound_id": 3246106, "pref_name": "4,5,6,7-TETRABROMO-1,1,3-TRIMETHYL-3-(2,3,4,5-TETRABROMOPHENYL)-1,3-DIHYDRO-2-BENZOFURAN", "inchikey": "JTTLWJWZBUCMHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10Br8O/c1-16(2)7-8(12(22)15(25)14(24)11(7)21)17(3,26-16)5-4-6(18)10(20)13(23)9(5)19/h4H,1-3H3", "smiles": "CC1(C)OC(C)(c2c1c(Br)c(Br)c(Br)c2Br)c1cc(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3251620, "pref_name": "POLY(ETHYL METHACRYLATE-CO-METHYL METHACRYLATE)", "inchikey": "WCMINAGIRMRVHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2.C5H8O2/c1-4-8-6(7)5(2)3;1-4(2)5(6)7-3/h2,4H2,1,3H3;1H2,2-3H3", "smiles": "COC(=O)C(C)=C.CCOC(=O)C(C)=C"}, {"compound_id": 3426982, "pref_name": "(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-BIS(ACETYLOXY)-1,11-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-9-(PROP-2-EN-1-YLOXY)-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "CDKYHXXAFVDNRM-JHRRHWCNSA-N", "inchi": "InChI=1S/C50H57NO14/c1-8-24-60-35-25-36-49(27-61-36,65-30(4)53)41-43(64-45(57)33-22-16-11-17-23-33)50(59)26-34(28(2)37(47(50,5)6)40(62-29(3)52)42(55)48(35,41)7)63-46(58)39(54)38(31-18-12-9-13-19-31)51-44(56)32-20-14-10-15-21-32/h8-23,34-36,38-43,54-55,59H,1,24-27H2,2-7H3,(H,51,56)/t34-,35-,36+,38-,39+,40+,41-,42-,43-,48+,49-,50+/m0/s1", "smiles": "CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OCC=C"}, {"compound_id": 3250295, "pref_name": "1-PROPANAMINE, 3-(HEXADECYLOXY)-", "inchikey": "HPIKNEFNXLGDDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20/h2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOCCCN"}, {"compound_id": 2124692, "pref_name": "MITOXANTRONE HYDROCHLORIDE", "inchikey": "ZAHQPTJLOCWVPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;;/h1-4,23-30H,5-12H2;2*1H", "smiles": "Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21"}, {"compound_id": 3455112, "pref_name": "N-(4-TERT-BUTYLBENZYL)-2-METHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOTHIOAMIDE", "inchikey": "NGPAJMBVPQGDKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3S/c1-19(2,3)14-10-8-13(9-11-14)12-20-18(23)17-15-6-5-7-16(15)21-22(17)4/h8-11H,5-7,12H2,1-4H3,(H,20,23)", "smiles": "Cn1nc2CCCc2c1C(=S)NCc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3207957, "pref_name": "2,2',4,4',6-PENTABROMODIPHENYL ETHER (BDE 100)", "inchikey": "NSKIRYMHNFTRLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H", "smiles": "Brc1ccc(Oc2c(Br)cc(Br)cc2Br)c(Br)c1"}, {"compound_id": 3218611, "pref_name": "2,4-DIMETHYLPENT-2-ENE", "inchikey": "VVCFYASOGFVJFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14/c1-6(2)5-7(3)4/h5-6H,1-4H3", "smiles": "CC(C)C=C(C)C"}, {"compound_id": 3211313, "pref_name": "4,4,4-TRIFLUORO-1-(2-FURYL)BUTANE-1,3-DIONE", "inchikey": "OWLPCALGCHDBCN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F3O3/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2", "smiles": "O=C(C=1OC=CC1)CC(=O)C(F)(F)F"}, {"compound_id": 3427948, "pref_name": "N-HYDROXY-3-(4-(N-METHYLPHENYLSULFONAMIDO)PHENYL)ACRYLAMIDE ", "inchikey": "IAMCGWXEUBEXCF-FMIVXFBMSA-N", "inchi": "InChI=1S/C16H16N2O4S/c1-18(23(21,22)15-5-3-2-4-6-15)14-10-7-13(8-11-14)9-12-16(19)17-20/h2-12,20H,1H3,(H,17,19)/b12-9+", "smiles": "CN(c1ccc(\\C=C\\C(=O)NO)cc1)S(=O)(=O)c2ccccc2"}, {"compound_id": 3428058, "pref_name": "2-PIPERIDIN-1-YL-BENZOOXAZOLE ", "inchikey": "ZSBQPJZYLMTSLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O/c1-4-8-14(9-5-1)12-13-10-6-2-3-7-11(10)15-12/h2-3,6-7H,1,4-5,8-9H2", "smiles": "C1CCN(CC1)c2oc3ccccc3n2"}, {"compound_id": 3234698, "pref_name": "CEDREN-AC", "inchikey": "VADZGSYPUYEZFI-QFHQRVFTSA-N", "inchi": "InChI=1S/C33H54N12O16S2/c1-13(25(53)45-20(12-63)32(60)61)39-30(58)18(9-21(35)46)43-29(57)17(5-7-23(49)50)42-27(55)15(3-2-8-38-33(36)37)41-31(59)19(10-24(51)52)44-28(56)16(4-6-22(47)48)40-26(54)14(34)11-62/h13-20,62-63H,2-12,34H2,1H3,(H2,35,46)(H,39,58)(H,40,54)(H,41,59)(H,42,55)(H,43,57)(H,44,56)(H,45,53)(H,47,48)(H,49,50)(H,51,52)(H,60,61)(H4,36,37,38)/t13-,14-,15-,16-,17-,18-,19-,20-/m0/s1", "smiles": "C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(O)=O"}, {"compound_id": 3207060, "pref_name": "M-(3-HYDRAZINO-3-OXOPROPOXY)BENZOHYDRAZIDE", "inchikey": "BQCNQKVFYWCAKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O3/c11-13-9(15)4-5-17-8-3-1-2-7(6-8)10(16)14-12/h1-3,6H,4-5,11-12H2,(H,13,15)(H,14,16)", "smiles": "NNC(=O)CCOc1cccc(c1)C(=O)NN"}, {"compound_id": 3252001, "pref_name": "VINYL NEONONANOATE", "inchikey": "WBZPMFHFKXZDRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-5-13-10(12)8-6-7-9-11(2,3)4/h5H,1,6-9H2,2-4H3", "smiles": "CC(C)(C)CCCCC(=O)OC=C"}, {"compound_id": 3238771, "pref_name": "AMMONIUM 1,4-DIHYDRO-3-METHYL-4-OXO-1-NAPHTHYLIDENEAMINOOXYACETATE", "inchikey": "VFUBCAMCLXGWOG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11NO4.H3N/c1-8-6-11(14-18-7-12(15)16)9-4-2-3-5-10(9)13(8)17;/h2-6H,7H2,1H3,(H,15,16);1H3", "smiles": "O=C([O-])CON=C1C=C(C(=O)C=2C=CC=CC12)C.[NH4+]"}, {"compound_id": 3247677, "pref_name": "GIRISOPAM", "inchikey": "VQYLGVVODFDFNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClN2O2/c1-11-7-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-5-4-6-14(19)8-12/h4-6,8-10H,7H2,1-3H3", "smiles": "COc1cc2CC(=NN=C(c3cccc(Cl)c3)c2cc1OC)C"}, {"compound_id": 3231567, "pref_name": "7-(3,3,5,5-TETRAMETHYL-1-VINYLHEXYL)QUINOLIN-8-OL", "inchikey": "VOHHCUUIBNXCNP-UHFFFAOYSA-N", "inchi": "InChI=1/C21H29NO/c1-7-15(13-21(5,6)14-20(2,3)4)17-11-10-16-9-8-12-22-18(16)19(17)23/h7-12,15,23H,1,13-14H2,2-6H3", "smiles": "OC1=C2N=CC=CC2=CC=C1C(C=C)CC(C)(C)CC(C)(C)C"}, {"compound_id": 3209164, "pref_name": "2-(4-ISOBUTYLPHENYL)PROPIONALDEHYDE OXIME", "inchikey": "TVVYFXMDNBMONX-NTEUORMPSA-N", "inchi": "InChI=1/C13H19NO/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14-15/h4-7,9-11,15H,8H2,1-3H3", "smiles": "ON=CC(C1=CC=C(C=C1)CC(C)C)C"}, {"compound_id": 3437179, "pref_name": "(2R,3R,4S,5R)-2-(6-(2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "FSKMJUWPFLDDRS-XTMLTMLVSA-N", "inchi": "InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12?,13-,15-,16-,19-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCc5ccccc45)ncnc23"}, {"compound_id": 3256967, "pref_name": "OXAFLOZANE", "inchikey": "FVYUQFQCEOZYHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18F3NO/c1-10(2)18-6-7-19-13(9-18)11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,13H,6-7,9H2,1-2H3", "smiles": "CC(C)N1CCOC(C1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3434181, "pref_name": "METHYL 6-(4-CHLOROBUTANOYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "IZFCTERWKGOBKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O3/c1-24-18(23)12-6-3-8-14-17(12)21-13-7-2-5-11(16(13)20-14)15(22)9-4-10-19/h2-3,5-8H,4,9-10H2,1H3", "smiles": "COC(=O)c1cccc2nc3c(cccc3nc12)C(=O)CCCCl"}, {"compound_id": 3428775, "pref_name": "2-(4-HYDROXY-4-(1H-1,2,4-TRIAZOL-5-YL)BUTYL)MALONIC ACID", "inchikey": "VIVKVPGNQGCURM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O5/c13-6(7-10-4-11-12-7)3-1-2-5(8(14)15)9(16)17/h4-6,13H,1-3H2,(H,14,15)(H,16,17)(H,10,11,12)", "smiles": "OC(CCCC(C(=O)O)C(=O)O)c1nc[nH]n1"}, {"compound_id": 3443760, "pref_name": "2-(1-(3-NITROPHENYL)ETHYLIDENE)-N-(2-PHENOXYPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "MFQBMSXXNJHXMZ-HZHRSRAPSA-N", "inchi": "InChI=1S/C21H18N4O4/c1-15(16-8-7-9-17(14-16)25(27)28)23-24-21(26)22-19-12-5-6-13-20(19)29-18-10-3-2-4-11-18/h2-14H,1H3,(H2,22,24,26)/b23-15+", "smiles": "C\\C(=N/NC(=O)Nc1ccccc1Oc2ccccc2)\\c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3257200, "pref_name": "(R*,S*)-CINNAMYL(\u00df-HYDROXY-A-METHYLPHENETHYL)METHYLAMMONIUM CHLORIDE", "inchikey": "RSBLYYMNHJDITE-NBYYMMLRSA-N", "inchi": "InChI=1/C19H23NO.ClH/c1-16(19(21)18-13-7-4-8-14-18)20(2)15-9-12-17-10-5-3-6-11-17;/h3-14,16,19,21H,15H2,1-2H3;1H", "smiles": "[Cl-].CC(C(O)c1ccccc1)[NH+](C)CC=Cc2ccccc2"}, {"compound_id": 3429056, "pref_name": "1,3-DICHLORO-5-[2-(4-METHOXY-PHENYL)-ETHYL]-BENZENE ", "inchikey": "YDVZIQMQLZBUKX-IHWYPQMZSA-N", "inchi": "InChI=1S/C15H12Cl2O/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10H,1H3/b3-2-", "smiles": "COc1ccc(\\C=C/c2cc(Cl)cc(Cl)c2)cc1"}, {"compound_id": 3261576, "pref_name": "BENZENESULFONIC ACID, 4-CHLORO-2-[2-[4,5-DIHYDRO-3-METHYL-5-OXO-1-(3-SULFOPHENYL)-1H-PYRAZOL-4-YL]DIAZENYL]-5-METHYL-, AMMONIUM SALT (1:2)", "inchikey": "URQPXZZLPPNVLK-UHFFFAOYSA-P", "inchi": "InChI=1/C17H15ClN4O7S2.4H3N/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;;;;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);4*1H3/p+2", "smiles": "[NH4+].[NH4+].[NH4+].[NH4+].CC1=NN(C(=O)C1N=NC1=CC(Cl)=C(C)C=C1S([O-])(=O)=O)C1=CC=CC(=C1)S([O-])(=O)=O"}, {"compound_id": 3258320, "pref_name": "4-AMINO-5-(ETHANESULFONYL)-N-[(1-ETHYL-1-OXO-1LAMBDA~5~-PYRROLIDIN-2-YL)METHYL]-2-METHOXYBENZAMIDE", "inchikey": "LLIKIPAUZJTRGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)", "smiles": "CC[N+]1(CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC)[O-]"}, {"compound_id": 3448883, "pref_name": "1-(2,4-DICHLOROPHENYL)-6-METHYL-3-(5-(PHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)PYRIDAZIN-4(1H)-ONE", "inchikey": "RJJHRCVWKCPVHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl2N5OS/c1-11-9-16(27)17(25-26(11)15-8-7-12(20)10-14(15)21)18-23-24-19(28-18)22-13-5-3-2-4-6-13/h2-10H,1H3,(H,22,24)", "smiles": "CC1=CC(=O)C(=NN1c2ccc(Cl)cc2Cl)c3nnc(Nc4ccccc4)s3"}, {"compound_id": 3230004, "pref_name": "ISOQUINOLIN-1-AMINE", "inchikey": "OSILBMSORKFRTB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)", "smiles": "N=1C=CC=2C=CC=CC2C1N"}, {"compound_id": 3225240, "pref_name": "2,6-DIAMINO-4-(DIETHYLAMINO)PHENOL TRIHYDROCHLORIDE", "inchikey": "JSHIBKQQGTTWLW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17N3O.3ClH/c1-3-13(4-2)7-5-8(11)10(14)9(12)6-7;;;/h5-6,14H,3-4,11-12H2,1-2H3;3*1H", "smiles": "Cl.Cl.Cl.OC1=C(N)C=C(C=C1N)N(CC)CC"}, {"compound_id": 3251150, "pref_name": "1-CHLOROPROPAN-2-ONE", "inchikey": "BULLHNJGPPOUOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3", "smiles": "CC(=O)CCl"}, {"compound_id": 3439046, "pref_name": "3-PHENYLCARBAMOYL-1-[(4-METHOXY-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "SKMXAIUNNLPHAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O3.ClH/c1-27-19-11-9-18(10-12-19)22-20(25)15-24-13-5-6-16(14-24)21(26)23-17-7-3-2-4-8-17;/h2-14H,15H2,1H3,(H-,22,23,25,26);1H", "smiles": "[Cl-].COc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccccc3)cc1"}, {"compound_id": 3435273, "pref_name": "METHYL 2-((5-PHENYL-1H-1,2,4-TRIAZOL-3-YL)DISULFANYL)BENZOATE", "inchikey": "MTOBMXFAJQAMOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O2S2/c1-21-15(20)12-9-5-6-10-13(12)22-23-16-17-14(18-19-16)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,18,19)", "smiles": "COC(=O)c1ccccc1SSc2n[nH]c(n2)c3ccccc3"}, {"compound_id": 3443876, "pref_name": "4-(3,4-DIMETHOXYPHENYL)-6-(4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "SSFADTXFGCGNGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O4/c1-13(2)16-10-17(14(3)8-21(16)27)20-11-18(19(12-25)24(28)26-20)15-6-7-22(29-4)23(9-15)30-5/h6-11,13,27H,1-5H3,(H,26,28)", "smiles": "COc1ccc(cc1OC)C2=C(C#N)C(=O)NC(=C2)c3cc(C(C)C)c(O)cc3C"}, {"compound_id": 3227427, "pref_name": "BENZOIC ACID, 4-ETHOXY-, ETHYL ESTER", "inchikey": "HRAQMGWTPNOILP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3", "smiles": "C1=C(C=CC(=C1)OCC)C(=O)OCC"}, {"compound_id": 3254071, "pref_name": "METHYL 7-[2-(5-CYCLOHEXYL-4-FLUORO-3-HYDROXYPENT-1-YNYL)-3,5-DIHYDROXYCYCLOPENTYL]HEPT-5-ENOATE", "inchikey": "HWMRWBDFNNCFJE-UHFFFAOYSA-N", "inchi": "InChI=1/C24H37FO5/c1-30-24(29)12-8-3-2-7-11-18-19(23(28)16-22(18)27)13-14-21(26)20(25)15-17-9-5-4-6-10-17/h2,7,17-23,26-28H,3-6,8-12,15-16H2,1H3", "smiles": "O=C(OC)CCCC=CCC1C(O)CC(O)C1C#CC(O)C(F)CC2CCCCC2"}, {"compound_id": 3220689, "pref_name": "NAPHTH[2,3-C]ACRIDINE-5,8,14(13H)-TRIONE, 10-CHLORO-7-[(6,11-DIHYDRO-6,11-DIOXO-2-PHENYLNAPHTHO[2,3-G]QUINAZOLIN-4-YL)AMINO]-", "inchikey": "LYXQXACEQGZEBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H21ClN4O5/c44-21-14-15-31-28(16-21)41(53)35-33(19-30-34(36(35)45-31)40(52)25-13-7-6-12-24(25)39(30)51)47-43-29-17-26-27(38(50)23-11-5-4-10-22(23)37(26)49)18-32(29)46-42(48-43)20-8-2-1-3-9-20/h1-19H,(H,45,53)(H,46,47,48)", "smiles": "ClC1=CC=C2NC3=C4C(=O)C5=CC=CC=C5C(=O)C4=CC(NC4=C5C=C6C(=O)C7=CC=CC=C7C(=O)C6=CC5=NC(=N4)C4=CC=CC=C4)=C3C(=O)C2=C1"}, {"compound_id": 3446178, "pref_name": "2-AMINO-3-CYANO-7-(DIMETHYLAMINO)-4-(3-NITROPHENYL)-4H-CHROMENE", "inchikey": "PNHBABGLCCOXEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O3/c1-21(2)12-6-7-14-16(9-12)25-18(20)15(10-19)17(14)11-4-3-5-13(8-11)22(23)24/h3-9,17H,20H2,1-2H3", "smiles": "CN(C)c1ccc2C(C(=C(N)Oc2c1)C#N)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3235901, "pref_name": "1-(3-CYCLOHEXYL-3-PHENYL-2-ALLYL)PYRROLIDINE", "inchikey": "DVFGBQQDGZCLQH-CPNJWEJPSA-N", "inchi": "InChI=1S/C19H27N/c1-3-9-17(10-4-1)19(18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,13,18H,2,5-8,11-12,14-16H2/b19-13+", "smiles": "C1CCC(CC1)C(=C/CN2CCCC2)/c3ccccc3"}, {"compound_id": 3449302, "pref_name": "4-(2,4-DIFLUOROPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "JZTAQTPONRDDNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F4NO/c16-8-4-5-9(12(19)6-8)13-7-21-15(20-13)14-10(17)2-1-3-11(14)18/h1-6,13H,7H2", "smiles": "Fc1ccc(C2COC(=N2)c3c(F)cccc3F)c(F)c1"}, {"compound_id": 2126030, "pref_name": "BMS-833923", "inchikey": "KLRRGBHZCJLIEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)", "smiles": "CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1"}, {"compound_id": 3199877, "pref_name": "SPIRO(ACRIDINE-9(10H),1'-CYCLOHEXANE)", "inchikey": "JKUQXMBYLVLQLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N/c1-6-12-18(13-7-1)14-8-2-4-10-16(14)19-17-11-5-3-9-15(17)18/h2-5,8-11,19H,1,6-7,12-13H2", "smiles": "C1CCC2(CC1)c1ccccc1Nc1c2cccc1"}, {"compound_id": 3234049, "pref_name": "3-BROMO-5-CHLOROBENZONITRILE", "inchikey": "DRKWKPSNVQVDKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3BrClN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H", "smiles": "Clc1cc(Br)cc(c1)C#N"}, {"compound_id": 3259577, "pref_name": "DISODIUM 5-[[2,4-DIHYDROXY-5-[(4-NITROPHENYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(2-HYDROXY-3,5-DINITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "WMEHWGRJJSAYSJ-UHFFFAOYSA-L", "inchi": "InChI=1/C28H17N9O16S2.2Na/c38-22-11-23(39)18(10-17(22)30-29-13-1-3-14(4-2-13)35(42)43)31-32-19-9-16(54(48,49)50)5-12-6-24(55(51,52)53)26(28(41)25(12)19)34-33-20-7-15(36(44)45)8-21(27(20)40)37(46)47;;/h1-11,38-41H,(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC(=CC4=CC(=C(N=NC=5C=C(C=C(C5O)[N+](=O)[O-])[N+](=O)[O-])C(O)=C34)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=CC2O)C=C1"}, {"compound_id": 3255061, "pref_name": "1,2-BENZISOTHIAZOL-3-AMINE, 5-NITRO-", "inchikey": "LDTCWISGJYTXDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H,(H2,8,9)", "smiles": "Nc1nsc2ccc(cc12)[N+](=O)[O-]"}, {"compound_id": 3259701, "pref_name": "GRAYANOTOXA-10,16-DIENE-3,5,6,14-TETROL (GRAYANOTOXIN VIII)", "inchikey": "JPEBAJKDWYGOHM-YXVCOKLDSA-N", "inchi": "InChI=1S/C20H30O4/c1-10-8-19-9-16(22)20(24)14(7-15(21)18(20,3)4)11(2)13(19)6-5-12(10)17(19)23/h12-17,21-24H,1-2,5-9H2,3-4H3/t12?,13-,14-,15-,16+,17-,19?,20-/m0/s1", "smiles": "CC1([C@H](C[C@@H]2[C@@]1([C@@H](CC34CC(=C)C([C@@H]3O)CC[C@H]4C2=C)O)O)O)C"}, {"compound_id": 3199541, "pref_name": "1,3,2-BENZODIOXAPHOSPHOLE, 2-CHLORO-, 2-OXIDE", "inchikey": "KMWSGKPLIWNTEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClO3P/c7-11(8)9-5-3-1-2-4-6(5)10-11/h1-4H", "smiles": "ClP1(=O)Oc2c(O1)cccc2"}, {"compound_id": 3451710, "pref_name": "3-CHLORO-4-(2-CHLORO-QUINOLINE-3-YL)-1-(3-NITRO-PHENYL)-AZETIDIN-2-ONE", "inchikey": "DKLRKSZQSVUEJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11Cl2N3O3/c19-15-16(13-8-10-4-1-2-7-14(10)21-17(13)20)22(18(15)24)11-5-3-6-12(9-11)23(25)26/h1-9,15-16H", "smiles": "[O-][N+](=O)c1cccc(c1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3205260, "pref_name": "2,6-DIFLUOROPHENOL", "inchikey": "CKKOVFGIBXCEIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4F2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H", "smiles": "FC1=CC=CC(F)=C1O"}, {"compound_id": 3215947, "pref_name": "2-(3-PENTADECYLPHENOXY)ETHYL [4-[[4,5-DIHYDRO-4-[(4-METHOXYPHENYL)AZO]-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]CARBAMATE", "inchikey": "SGSWOVJPIPGGEE-UHFFFAOYSA-N", "inchi": "InChI=1/C46H55Cl3N6O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-33-18-16-19-39(30-33)59-28-29-60-46(57)51-36-22-20-35(21-23-36)50-44-42(53-52-37-24-26-38(58-2)27-25-37)45(56)55(54-44)43-40(48)31-34(47)32-41(43)49/h16,18-27,30-32,42H,3-15,17,28-29H2,1-2H3,(H,50,54)(H,51,57)", "smiles": "O=C(OCCOC1=CC=CC(=C1)CCCCCCCCCCCCCCC)NC2=CC=C(C=C2)NC3=NN(C(=O)C3N=NC4=CC=C(OC)C=C4)C=5C(Cl)=CC(Cl)=CC5Cl"}, {"compound_id": 3234975, "pref_name": "NORBUPRENORPHINE,\u00c2\u00a06-GLUCURONIDE", "inchikey": "OOLGGESLZHGXGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H43NO10/c1-27(2,3)28(4,38)16-13-29-8-9-31(16,39-5)26-30(29)10-11-32-17(29)12-14-6-7-15(22(42-26)18(14)30)40-25-21(35)19(33)20(34)23(41-25)24(36)37/h6-7,16-17,19-21,23,25-26,32-35,38H,8-13H2,1-5H3,(H,36,37)", "smiles": "COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(OC5OC(C(O)C(O)C5O)C(O)=O)c5OC2C3(CCN1)c45"}, {"compound_id": 3260253, "pref_name": "N-CHLOROACETYL-D,L-ALANINE", "inchikey": "HTAQFYLADZNZHZ-VKHMYHEASA-N", "inchi": "InChI=1/C5H8ClNO3/c1-3(5(9)10)7-4(8)2-6/h3H,2H2,1H3,(H,7,8)(H,9,10)", "smiles": "O=C(O)C(NC(=O)CCl)C"}, {"compound_id": 3221407, "pref_name": "ATRCURIUM", "inchikey": "YXSLJKQTIDHPOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2", "smiles": "COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC"}, {"compound_id": 3207694, "pref_name": "1,2-DIACETYLBENZENE", "inchikey": "LVQFKRXRTXCQCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-7(11)9-5-3-4-6-10(9)8(2)12/h3-6H,1-2H3", "smiles": "CC(=O)c1ccccc1C(C)=O"}, {"compound_id": 3227869, "pref_name": "2-TERT-BUTOXYTETRAHYDROFURAN", "inchikey": "YUIHSLYOPKDRCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-8(2,3)10-7-5-4-6-9-7/h7H,4-6H2,1-3H3", "smiles": "O1CCCC1OC(C)(C)C"}, {"compound_id": 3439259, "pref_name": "2-[5-(4-METHOXYPHENYL)-3-(TRIFLUOROMETHYL)-1HPYRAZOL-1-YL]-1,3-BENZOTHIAZOLE-6-SULFONAMIDE", "inchikey": "HFXZFCTTZXEICD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F3N4O3S2/c1-28-11-4-2-10(3-5-11)14-9-16(18(19,20)21)24-25(14)17-23-13-7-6-12(30(22,26)27)8-15(13)29-17/h2-9H,1H3,(H2,22,26,27)", "smiles": "COc1ccc(cc1)c2cc(nn2c3nc4ccc(cc4s3)S(=O)(=O)N)C(F)(F)F"}, {"compound_id": 3450607, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)PHENYL)PROPANE-2-SULFONAMIDE", "inchikey": "XRPYEPWNKRYZTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O5S/c1-10(2)25(21,22)19-12-8-6-5-7-11(12)15(20)16-17-13(23-3)9-14(18-16)24-4/h5-10,15,19-20H,1-4H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2ccccc2NS(=O)(=O)C(C)C"}, {"compound_id": 3198497, "pref_name": "2-[[[4-(DIMETHYLAMINO)PHENYL]METHYLENE]AMINO]BENZOIC ACID", "inchikey": "POYMPTXRBMLDIL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16N2O2/c1-18(2)13-9-7-12(8-10-13)11-17-15-6-4-3-5-14(15)16(19)20/h3-11H,1-2H3,(H,19,20)", "smiles": "O=C(O)C=1C=CC=CC1N=CC2=CC=C(C=C2)N(C)C"}, {"compound_id": 3238855, "pref_name": "1-ACETYLPIPERAZINE", "inchikey": "PKDPUENCROCRCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3", "smiles": "CC(=O)N1CC[NH2+]CC1"}, {"compound_id": 3250035, "pref_name": "M-BROMOANILINE", "inchikey": "DHYHYLGCQVVLOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2", "smiles": "Nc1cc(Br)ccc1"}, {"compound_id": 3460107, "pref_name": "1-(2-(4-BROMOPHENYL)-1H-IMIDAZOL-1-YL)-3-(4-METHOXYPHENYL)THIOUREA", "inchikey": "UDHAISIVDLYOIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrN4OS/c1-23-15-8-6-14(7-9-15)20-17(24)21-22-11-10-19-16(22)12-2-4-13(18)5-3-12/h2-11H,1H3,(H2,20,21,24)", "smiles": "COc1ccc(NC(=S)Nn2ccnc2c3ccc(Br)cc3)cc1"}, {"compound_id": 3206297, "pref_name": "TETRAHYDRO-4,6-DITHIOXO-1,3,5-TRIAZIN-2(1H)-ONE", "inchikey": "IDYUFXLSXUPQOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3N3OS2/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)", "smiles": "O=c1[nH]c(=S)[nH]c(=S)[nH]1"}, {"compound_id": 3234711, "pref_name": "DIDECYLPHENOL", "inchikey": "LMWSYYYSTNEUFR-UHFFFAOYSA-N", "inchi": "InChI=1/C26H46O/c1-3-5-7-9-11-13-15-17-20-24-21-19-23-26(27)25(24)22-18-16-14-12-10-8-6-4-2/h19,21,23,27H,3-18,20,22H2,1-2H3", "smiles": "OC1=CC=CC(=C1CCCCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3215760, "pref_name": "6-PHENYLHEXAN-3-ONE", "inchikey": "VYHIWVYNVGQASJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-2-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3", "smiles": "CCC(=O)CCCc1ccccc1"}, {"compound_id": 3220881, "pref_name": "2-METHYL-3-(3-SULFOPROPYL)BENZOXAZOLIUM SALT", "inchikey": "VGMUYGXTYXTNNL-UHFFFAOYSA-O", "inchi": "InChI=1S/C11H13NO4S/c1-9-12(7-4-8-17(13,14)15)10-5-2-3-6-11(10)16-9/h2-3,5-6H,4,7-8H2,1H3/p+1", "smiles": "Cc1oc2ccccc2[n+]1CCC[S]([O-])(=O)=O"}, {"compound_id": 3454212, "pref_name": "BENALAXYL", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3", "smiles": "COC(=O)C(C)N(C(=O)Cc1ccccc1)c2c(C)cccc2C"}, {"compound_id": 3195738, "pref_name": "PYRENE, 1,3,6,8-TETRACHLORO-", "inchikey": "KNMMEDCCXYQFAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H6Cl4/c17-11-5-13(19)9-3-4-10-14(20)6-12(18)8-2-1-7(11)15(9)16(8)10/h1-6H", "smiles": "Clc1cc(Cl)c2ccc3c(Cl)cc(Cl)c4ccc1c2c34"}, {"compound_id": 3456405, "pref_name": "2'3'-DEHYDRO SALANNOL", "inchikey": "FLTWOOAJLVECQQ-QJBQBLRASA-N", "inchi": "InChI=1S/C32H44O8/c1-16(2)10-25(35)40-23-13-22(33)30(4)15-38-27-28(30)31(23,5)21(12-24(34)36-7)32(6)26-17(3)19(18-8-9-37-14-18)11-20(26)39-29(27)32/h8-9,14,16,19-23,27-29,33H,10-13,15H2,1-7H3/t19-,20-,21-,22-,23+,27-,28+,29-,30-,31+,32-/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@@]2(C)[C@H](C[C@@H](O)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@H](C(=C5[C@@]14C)C)c6cocc6)[C@H]23)OC(=O)CC(C)C"}, {"compound_id": 3194335, "pref_name": "METHYL 3-DIETHYLAMINOBUTYRATE", "inchikey": "WUQJBIQCZYGKAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO2/c1-5-10(6-2)8(3)7-9(11)12-4/h8H,5-7H2,1-4H3", "smiles": "O=C(OC)CC(N(CC)CC)C"}, {"compound_id": 3233115, "pref_name": "N-[4-(2-FLUOROBENZOYL)-1,3-DIMETHYL-1H-PYRAZOL-5-YL]-N-METHYLBENZAMIDE", "inchikey": "LQUDTYYBJCQAJE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18FN3O2/c1-13-17(18(25)15-11-7-8-12-16(15)21)19(24(3)22-13)23(2)20(26)14-9-5-4-6-10-14/h4-12H,1-3H3", "smiles": "O=C(C=1C=CC=CC1F)C=2C(=NN(C2N(C(=O)C=3C=CC=CC3)C)C)C"}, {"compound_id": 3250503, "pref_name": "N-(2-(6-METHOXY-1-METHYL-9H-CARBAZOL-2-YL)ETHYL)-N-METHYLACETAMIDE", "inchikey": "AVOQHFGBRPLGTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O2/c1-12-14(9-10-21(3)13(2)22)5-7-16-17-11-15(23-4)6-8-18(17)20-19(12)16/h5-8,11,20H,9-10H2,1-4H3", "smiles": "COc1ccc2[nH]c3c(ccc(CCN(C)C(=O)C)c3C)c2c1"}, {"compound_id": 3230419, "pref_name": "PENTAMETHYLBENZENESULPHONYL CHLORIDE", "inchikey": "VDBXRBKVRRJRRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClO2S/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3/h1-5H3", "smiles": "Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)Cl"}, {"compound_id": 3193060, "pref_name": "ETHANEDITHIOAMIDE, N,N'-BIS(PHENYLMETHYL)-", "inchikey": "KNRMURHAZMNRGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2S2/c19-15(17-11-13-7-3-1-4-8-13)16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)", "smiles": "S=C(NCc1ccccc1)C(=S)NCc1ccccc1"}, {"compound_id": 3251693, "pref_name": "M-PHENYLENE DIBENZOATE", "inchikey": "SUQGLJRNDJRARS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14O4/c21-19(15-8-3-1-4-9-15)23-17-12-7-13-18(14-17)24-20(22)16-10-5-2-6-11-16/h1-14H", "smiles": "O=C(OC1=CC=CC(OC(=O)C=2C=CC=CC2)=C1)C=3C=CC=CC3"}, {"compound_id": 3444189, "pref_name": "(+)-(S)-2-(BENZO[D][1,3]DIOXOL-5-YL)-2-(6-(HYDROXYMETHYL)-1-METHYL-1H-INDOL-3-YL)-N-(2-METHOXY-4-METHYLPHENYLSULFONYL)ACETAMIDE", "inchikey": "PGAMLYVKCIXYNX-SANMLTNESA-N", "inchi": "InChI=1S/C27H26N2O7S/c1-16-4-9-25(24(10-16)34-3)37(32,33)28-27(31)26(18-6-8-22-23(12-18)36-15-35-22)20-13-29(2)21-11-17(14-30)5-7-19(20)21/h4-13,26,30H,14-15H2,1-3H3,(H,28,31)/t26-/m0/s1", "smiles": "COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c2ccc3OCOc3c2)c4cn(C)c5cc(CO)ccc45"}, {"compound_id": 3225766, "pref_name": "2-AMINO-5-CHLORO-4-METHYLBENZENESULFONIC ACID", "inchikey": "VYZCFAPUHSSYCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClNO3S/c1-4-2-6(9)7(3-5(4)8)13(10,11)12/h2-3H,9H2,1H3,(H,10,11,12)", "smiles": "Cc1cc(N)c(cc1Cl)S(O)(=O)=O"}, {"compound_id": 3454282, "pref_name": "PHENAMINO METHYL ACETIC ACID", "inchikey": "AQKKRXMVSOXABZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c11-9(12)6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)", "smiles": "OC(=O)CCNc1ccccc1"}, {"compound_id": 3240366, "pref_name": "DI-O-TOLYLMERCURY", "inchikey": "MXBDBDZPEVJJMM-UHFFFAOYSA-N", "inchi": "InChI=1/2C7H7.Hg/c2*1-7-5-3-2-4-6-7;/h2*2-5H,1H3;/rC14H14Hg/c1-11-7-3-5-9-13(11)15-14-10-6-4-8-12(14)2/h3-10H,1-2H3", "smiles": "Cc1ccccc1[Hg]c2ccccc2C"}, {"compound_id": 3202146, "pref_name": "CALCIUM NONAN-1-OATE", "inchikey": "QSSGIYRIEKPVTG-UHFFFAOYSA-L", "inchi": "InChI=1/2C9H18O2.Ca/c2*1-2-3-4-5-6-7-8-9(10)11;/h2*2-8H2,1H3,(H,10,11);/q;;+2/p-2", "smiles": "[Ca+2].CCCCCCCCC(=O)[O-].CCCCCCCCC(=O)[O-]"}, {"compound_id": 3194701, "pref_name": "4-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "IHRFTCGTRALYFG-UHFFFAOYSA-N", "inchi": "InChI=1/C19H12Cl2N8O9S2/c20-17-23-18(21)25-19(24-17)22-8-1-6-11(12(7-8)40(36,37)38)26-27-13-14(16(31)32)28-29(15(13)30)9-2-4-10(5-3-9)39(33,34)35/h1-7,13H,(H,31,32)(H,33,34,35)(H,36,37,38)(H,22,23,24,25)", "smiles": "Clc1nc(nc(Cl)n1)Nc4ccc(N=NC3C(=N/N(c2ccc(cc2)S(O)(=O)=O)C3=O)C(O)=O)c(c4)S(O)(=O)=O"}, {"compound_id": 3445812, "pref_name": "N-CHLOROACETYL-3,5-DIMETHYL-2,6-BIS(P-CHLOROPHENYL)PIPERIDIN-4-ONE", "inchikey": "WAYLNDLLDJXKOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Cl3NO2/c1-12-19(14-3-7-16(23)8-4-14)25(18(26)11-22)20(13(2)21(12)27)15-5-9-17(24)10-6-15/h3-10,12-13,19-20H,11H2,1-2H3", "smiles": "CC1C(N(C(C(C)C1=O)c2ccc(Cl)cc2)C(=O)CCl)c3ccc(Cl)cc3"}, {"compound_id": 3457751, "pref_name": "6-FLUORO-2'-OXO-1'-((3-(TRIFLUOROMETHYL)PYRIDIN-2-YL)METHYL)-2H-SPIRO[BENZOFURAN-3,3'-INDOLINE]-5-CARBONITRILE", "inchikey": "MGUORPGEPGUEIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13F4N3O2/c24-17-9-20-16(8-13(17)10-28)22(12-32-20)15-4-1-2-6-19(15)30(21(22)31)11-18-14(23(25,26)27)5-3-7-29-18/h1-9H,11-12H2", "smiles": "Fc1cc2OCC3(C(=O)N(Cc4ncccc4C(F)(F)F)c5ccccc35)c2cc1C#N"}, {"compound_id": 3452876, "pref_name": "5'-(4-ISOPROPYL THIAZOL-2-YL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIOACETO HYDRAZIDE", "inchikey": "OFYCFLLGTVKJDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N6OS2/c1-10(2)12-8-24-15(18-12)14-20-21-16(25-9-13(23)19-17)22(14)11-6-4-3-5-7-11/h3-8,10H,9,17H2,1-2H3,(H,19,23)", "smiles": "CC(C)c1csc(n1)c2nnc(SCC(=O)NN)n2c3ccccc3"}, {"compound_id": 3234249, "pref_name": "VALERIC ANHYDRIDE", "inchikey": "DUCKXCGALKOSJF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O3/c1-3-5-7-9(11)13-10(12)8-6-4-2/h3-8H2,1-2H3", "smiles": "O=C(OC(=O)CCCC)CCCC"}, {"compound_id": 3209299, "pref_name": "SODIUM 2-[[[3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-HYDROXYPHENYL]SULPHONYL]AMINO]BENZOATE", "inchikey": "GRADMCJSNNIAPB-UHFFFAOYSA-M", "inchi": "InChI=1/C23H19N5O6S.Na/c1-14-21(22(30)28(26-14)15-7-3-2-4-8-15)25-24-19-13-16(11-12-20(19)29)35(33,34)27-18-10-6-5-9-17(18)23(31)32;/h2-13,21,27,29H,1H3,(H,31,32);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=CC1NS(=O)(=O)C2=CC=C(O)C(N=NC3C(=O)N(N=C3C)C=4C=CC=CC4)=C2"}, {"compound_id": 3249743, "pref_name": "CARBONYL CYANIDE CHLOROPHENYLHYDRAZONE", "inchikey": "UGTJLJZQQFGTJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H", "smiles": "Clc1cccc(NN=C(C#N)C#N)c1"}, {"compound_id": 3454068, "pref_name": "N'-ETHOXY-N-PHENYLFORMIMIDAMIDE", "inchikey": "LMTFDHWCPOJQGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O/c1-2-12-11-8-10-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,10,11)", "smiles": "CCO\\N=C\\Nc1ccccc1"}, {"compound_id": 3444315, "pref_name": "3BETA-HYDROXY-16ALPHAA-(2-METHOXYETHOXY)PREGN-5-EN-20-ONE", "inchikey": "OLSDVGOTQMTADD-SZMXVKILSA-N", "inchi": "InChI=1S/C24H38O4/c1-15(25)22-21(28-12-11-27-4)14-20-18-6-5-16-13-17(26)7-9-23(16,2)19(18)8-10-24(20,22)3/h5,17-22,26H,6-14H2,1-4H3/t17-,18+,19-,20-,21+,22-,23-,24-/m0/s1", "smiles": "COCCO[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)C"}, {"compound_id": 3220328, "pref_name": "TP_2716", "inchikey": "QBSVQCVLZODXFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-9(8-11(2,3)4)10(13)12(5,6)7/h8,10,13H,1-7H3", "smiles": "CC(=CC(C)(C)C)C(O)C(C)(C)C"}, {"compound_id": 3230105, "pref_name": "OCHRATOXIN B ETHYL ESTER", "inchikey": "XXAVUHHKDMGGBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO6/c1-3-28-21(26)17(12-14-7-5-4-6-8-14)23-20(25)16-10-9-15-11-13(2)29-22(27)18(15)19(16)24/h4-10,13,17,24H,3,11-12H2,1-2H3,(H,23,25)", "smiles": "CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O"}, {"compound_id": 3456035, "pref_name": "2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N-METHYL-N-(2,2,2-TRIFLUOROETHYL)NICOTINAMIDE", "inchikey": "YVVJFRVYOBDGCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N6O6S/c1-25(8-16(17,18)19)13(26)9-5-4-6-20-12(9)32(28,29)24-15(27)23-14-21-10(30-2)7-11(22-14)31-3/h4-7H,8H2,1-3H3,(H2,21,22,23,24,27)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)CC(F)(F)F)n1"}, {"compound_id": 3445325, "pref_name": "2-(3-METHYL-2-(PHENYLTHIOMETHYL)BENZOFURAN-4-YLOXY)-N-(PYRIDIN-3-YLMETHYL)ETHANAMINE", "inchikey": "PYSJKGKPJBUYQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O2S/c1-18-23(17-29-20-8-3-2-4-9-20)28-22-11-5-10-21(24(18)22)27-14-13-26-16-19-7-6-12-25-15-19/h2-12,15,26H,13-14,16-17H2,1H3", "smiles": "Cc1c(CSc2ccccc2)oc3cccc(OCCNCc4cccnc4)c13"}, {"compound_id": 3451996, "pref_name": "4-(2-PHENYL-1H-INDOL-3-YL)-6-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDIN-3-AMINE", "inchikey": "OFDMDHWQEZSQPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19N5/c27-25-23-19(15-21(29-26(23)31-30-25)16-9-3-1-4-10-16)22-18-13-7-8-14-20(18)28-24(22)17-11-5-2-6-12-17/h1-15,28H,(H3,27,29,30,31)", "smiles": "Nc1n[nH]c2nc(cc(c3c([nH]c4ccccc34)c5ccccc5)c12)c6ccccc6"}, {"compound_id": 3224400, "pref_name": "1-PROPANOL, 2-AMINO-", "inchikey": "BKMMTJMQCTUHRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3", "smiles": "CC(N)CO"}, {"compound_id": 3211961, "pref_name": "N-ETHYL--N-[2-(PHOSPHONOOXY)ETHYL]PERFLUOROHEPTANESULFONAMIDE", "inchikey": "FANHPMCIAHYLOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F15NO6PS/c1-2-27(3-4-33-34(28,29)30)35(31,32)11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h2-4H2,1H3,(H2,28,29,30)", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCO[P](=O)(O)O)C"}, {"compound_id": 3445908, "pref_name": "2-(NAPHTHALEN-2-YL)-1H-IMIDAZO[4,5-B]PHENAZINE", "inchikey": "UFVHBAGKXFRJLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14N4/c1-2-6-15-11-16(10-9-14(15)5-1)23-26-21-12-19-20(13-22(21)27-23)25-18-8-4-3-7-17(18)24-19/h1-13H,(H,26,27)", "smiles": "c1ccc2cc(ccc2c1)c3nc4cc5nc6ccccc6nc5cc4[nH]3"}, {"compound_id": 3226839, "pref_name": "DIPHENOL GLUCURONIDE", "inchikey": "ICPYZFZFSLTYID-GPTQDWHKSA-N", "inchi": "InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m1/s1", "smiles": "c1ccc(c(c1)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3196704, "pref_name": "ISOCROTONIC ACID", "inchikey": "LDHQCZJRKDOVOX-IHWYPQMZSA-N", "inchi": "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)", "smiles": "CC=C/C(=O)O"}, {"compound_id": 3221524, "pref_name": "METHIOCARB", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)", "smiles": "O=C(Oc1cc(c(SC)c(c1)C)C)NC"}, {"compound_id": 2124105, "pref_name": "GLIMEPIRIDE", "inchikey": "WIGIZIANZCJQQY-RUCARUNLSA-N", "inchi": "InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-", "smiles": "CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O"}, {"compound_id": 3205524, "pref_name": "5-UNDECEN-2-ONE, 6,10-DIMETHYL-", "inchikey": "COFFUYZBRGBAQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h9,11H,5-8,10H2,1-4H3/b12-9+", "smiles": "CC(C)CCCC(=CCCC(=O)C)C"}, {"compound_id": 3243190, "pref_name": "2,3,4,6-TETRAMETHYLPYRIDINE", "inchikey": "QBSVEFGWBSANTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-6-5-7(2)10-9(4)8(6)3/h5H,1-4H3", "smiles": "Cc1nc(C)c(C)c(C)c1"}, {"compound_id": 3451589, "pref_name": "1-((4-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)-1-HYDROXYCYCLOHEXYL)METHYL)-3-(2,6-DICHLOROPHENYL)UREA", "inchikey": "FVLXMHFTMPWLLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28BrCl3N2O3/c29-21-6-9-25(37-16-19-4-7-22(30)8-5-19)20(15-21)14-18-10-12-28(36,13-11-18)17-33-27(35)34-26-23(31)2-1-3-24(26)32/h1-9,15,18,36H,10-14,16-17H2,(H2,33,34,35)", "smiles": "OC1(CNC(=O)Nc2c(Cl)cccc2Cl)CCC(Cc3cc(Br)ccc3OCc4ccc(Cl)cc4)CC1"}, {"compound_id": 3228942, "pref_name": "VALEROHYDRAZIDE", "inchikey": "PJBQYCIDGYKEMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2O/c1-2-3-4-5(8)7-6/h2-4,6H2,1H3,(H,7,8)", "smiles": "CCCCC(=O)NN"}, {"compound_id": 3220626, "pref_name": "HYQUINCARB", "inchikey": "UGDSMVBQVGFJGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O2/c1-9-8-12(17-13(16)15(2)3)10-6-4-5-7-11(10)14-9/h8H,4-7H2,1-3H3", "smiles": "CN(C)C(=O)OC1=CC(C)=NC2=C1CCCC2"}, {"compound_id": 3200311, "pref_name": "[ASP3]MC-LE", "inchikey": "HQMYLLJIOJVPHJ-DLGNEXPNSA-N", "inchi": "InChI=1S/C47H67N7O14/c1-25(2)21-35-45(63)53-36(47(66)67)24-38(55)49-33(18-20-40(57)58)44(62)50-32(16-15-26(3)22-27(4)37(68-9)23-31-13-11-10-12-14-31)28(5)41(59)51-34(46(64)65)17-19-39(56)54(8)30(7)43(61)48-29(6)42(60)52-35/h10-16,22,25,27-29,32-37H,7,17-21,23-24H2,1-6,8-9H3,(H,48,61)(H,49,55)(H,50,62)(H,51,59)(H,52,60)(H,53,63)(H,57,58)(H,64,65)(H,66,67)/b16-15+,26-22+/t27-,28-,29+,32-,33-,34+,35-,36+,37-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCC(O)=O)NC(C[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3444046, "pref_name": "4',7-DIDECYLOXY-5-HYDROXYGENISTEIN", "inchikey": "QSHXUEGMXLRSGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H50O5/c1-3-5-7-9-11-13-15-17-23-38-29-21-19-28(20-22-29)31-27-40-33-26-30(25-32(36)34(33)35(31)37)39-24-18-16-14-12-10-8-6-4-2/h19-22,25-27,36H,3-18,23-24H2,1-2H3", "smiles": "CCCCCCCCCCOc1ccc(cc1)C2=COc3cc(OCCCCCCCCCC)cc(O)c3C2=O"}, {"compound_id": 3455520, "pref_name": "3-(4-BENZYLIDENE-3,4-DIHYDRO-2H-PYRROL-5-YL)PYRIDINE", "inchikey": "ZCMDJQFYESSODI-SDNWHVSQSA-N", "inchi": "InChI=1S/C16H14N2/c1-2-5-13(6-3-1)11-14-8-10-18-16(14)15-7-4-9-17-12-15/h1-7,9,11-12H,8,10H2/b14-11+", "smiles": "C1C\\C(=C/c2ccccc2)\\C(=N1)c3cccnc3"}, {"compound_id": 3436237, "pref_name": "4,4'-(1,3-PHENYLENEBIS(OXY))BIS(METHYLENE)BIS(6-METHYL-2H-CHROMEN-2-ONE)", "inchikey": "RDBNKQUZUMZTGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22O6/c1-17-6-8-25-23(10-17)19(12-27(29)33-25)15-31-21-4-3-5-22(14-21)32-16-20-13-28(30)34-26-9-7-18(2)11-24(20)26/h3-14H,15-16H2,1-2H3", "smiles": "Cc1ccc2OC(=O)C=C(COc3cccc(OCC4=CC(=O)Oc5ccc(C)cc45)c3)c2c1"}, {"compound_id": 3238846, "pref_name": "ISOPENTYL BUTYRATE", "inchikey": "PQLMXFQTAMDXIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3", "smiles": "CCCC(=O)OCCC(C)C"}, {"compound_id": 3246985, "pref_name": "1-[2-(ACETOXY)ETHYL]-2-[3-[3-[2-(ACETOXY)ETHYL]-5,6-DICHLORO-1-ETHYL-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-YLIDENE]-1-PROPENYL]-5,6-DICHLORO-3-ETHYL-1H-BENZIMIDAZOLIUM BROMIDE", "inchikey": "FVPLFPCYYHLOOS-UHFFFAOYSA-N", "inchi": "InChI=1/C29H32Cl4N4O4.BrH/c1-5-34-24-14-20(30)22(32)16-26(24)36(10-12-40-18(3)38)28(34)8-7-9-29-35(6-2)25-15-21(31)23(33)17-27(25)37(29)11-13-41-19(4)39;/h7-9,14-17,28H,5-6,10-13H2,1-4H3;1H", "smiles": "[Br-].O=C(OCCN1C2=CC(Cl)=C(Cl)C=C2N(C1=CC=CC3N(C4=CC(Cl)=C(Cl)C=C4[NH+]3CCOC(=O)C)CC)CC)C"}, {"compound_id": 3245794, "pref_name": "2,2',2''-(1,3,5-TRIAZINE-2,4,6-TRIYLTRIIMINO)TRISETHANOL", "inchikey": "MNGSQDSFUODZAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N6O3/c16-4-1-10-7-13-8(11-2-5-17)15-9(14-7)12-3-6-18/h16-18H,1-6H2,(H3,10,11,12,13,14,15)", "smiles": "OCCNc1nc(NCCO)nc(NCCO)n1"}, {"compound_id": 3240544, "pref_name": "2-CHLOROETHYL 2-(4-CHLOROPHENOXY)-2-METHYLPROPIONATE", "inchikey": "IUAXUYMFMHJWHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14Cl2O3/c1-12(2,11(15)16-8-7-13)17-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3", "smiles": "CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCl"}, {"compound_id": 2127505, "pref_name": "NEFLAMAPIMOD", "inchikey": "VEPKQEUBKLEPRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H", "smiles": "O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl"}, {"compound_id": 3196899, "pref_name": "2-CHLORODIBENZ(B,F)-1,4-OXAZEPIN-11(10H)-ONE", "inchikey": "CQTGCCLTIDNYHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClNO2/c14-8-5-6-12-10(7-8)15-13(16)9-3-1-2-4-11(9)17-12/h1-7H,(H,15,16)", "smiles": "Clc1cc2c(Oc3c(cccc3)C(=O)N2)cc1"}, {"compound_id": 3223913, "pref_name": "OCTYL 3-MERCAPTOPROPIONATE", "inchikey": "LWNSNYBMYBWJDN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2S/c1-2-3-4-5-6-7-9-13-11(12)8-10-14/h14H,2-10H2,1H3", "smiles": "O=C(OCCCCCCCC)CCS"}, {"compound_id": 3440347, "pref_name": "(E)-1-(2,6-DIFLUOROBENZOYL)-3-(4-((HYDROXYIMINO)METHYL)PHENYL)UREA", "inchikey": "YPIJBZDEABUIIQ-QGMBQPNBSA-N", "inchi": "InChI=1S/C15H11F2N3O3/c16-11-2-1-3-12(17)13(11)14(21)20-15(22)19-10-6-4-9(5-7-10)8-18-23/h1-8,23H,(H2,19,20,21,22)/b18-8+", "smiles": "O\\N=C\\c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3196974, "pref_name": "4,4'-(1,2-ETHANEDIYLBIS(OXY))BIS(3,5-DICHLOROBENZOIC) ACID", "inchikey": "NDWFEBIZSZASBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl4O6/c17-9-3-7(15(21)22)4-10(18)13(9)25-1-2-26-14-11(19)5-8(16(23)24)6-12(14)20/h3-6H,1-2H2,(H,21,22)(H,23,24)", "smiles": "OC(=O)c1cc(Cl)c(OCCOc2c(Cl)cc(cc2Cl)C(=O)O)c(Cl)c1"}, {"compound_id": 3433897, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2,6-DICHLOROPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "QPJKMHNMZWCGPL-ALFBEORRSA-N", "inchi": "InChI=1S/C16H13Cl3N6O2/c17-11-2-1-3-12(18)14(11)22-23-16(25(26)27)15-20-6-7-24(15)9-10-4-5-13(19)21-8-10/h1-5,8,20H,6-7,9H2/b16-15+,23-22+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\N=Nc3c(Cl)cccc3Cl"}, {"compound_id": 3428175, "pref_name": "7-CHLORO-6-PHENYLAMINO-QUINAZOLINE-5,8-DIONE ", "inchikey": "MAISSZOJEIDTHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClN3O2/c15-10-12(18-8-4-2-1-3-5-8)13(19)9-6-16-7-17-11(9)14(10)20/h1-7,18H", "smiles": "ClC1=C(Nc2ccccc2)C(=O)c3cncnc3C1=O"}, {"compound_id": 3253538, "pref_name": "2-METHYL-1-(4-METHYL-3-CYCLOHEXEN-1-YL)PENT-1-EN-3-ONE", "inchikey": "NSPDRVIQAXARPO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-4-13(14)11(3)9-12-7-5-10(2)6-8-12/h5,9,12H,4,6-8H2,1-3H3", "smiles": "O=C(C(=CC1CC=C(C)CC1)C)CC"}, {"compound_id": 3216116, "pref_name": "TRIMETHYLBORANE", "inchikey": "WXRGABKACDFXMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9B/c1-4(2)3/h1-3H3", "smiles": "CB(C)C"}, {"compound_id": 3442581, "pref_name": "(S)-4-(2-(2-(4-(4-(2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)ETHYL)BENZAMIDO)-5-ETHOXY-5-OXOPENTANOYLOXY)ETHOXY)ETHOXY)-3-(PHENYLSULFONYL)-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "TVRUSMHHIMHLML-VWLOTQADSA-N", "inchi": "InChI=1S/C34H37N7O12S/c1-2-50-33(45)25(37-29(43)22-11-8-21(9-12-22)10-13-23-20-36-28-27(23)30(44)39-34(35)38-28)14-15-26(42)51-18-16-49-17-19-52-31-32(41(46)53-40-31)54(47,48)24-6-4-3-5-7-24/h3-9,11-12,20,25H,2,10,13-19H2,1H3,(H,37,43)(H4,35,36,38,39,44)/t25-/m0/s1", "smiles": "CCOC(=O)[C@H](CCC(=O)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c2ccccc2)NC(=O)c3ccc(CCc4c[nH]c5NC(=NC(=O)c45)N)cc3"}, {"compound_id": 3240864, "pref_name": "OCTANOIC ACID, 2-FURANYLMETHYL ESTER", "inchikey": "JNIWCVWKECYDSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3", "smiles": "CCCCCCCC(=O)OCc1ccco1"}, {"compound_id": 3194272, "pref_name": "2'-CHLORO-4'-FLUOROACETOPHENONE", "inchikey": "CSEMGLVHVZRXQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClFO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-4H,1H3", "smiles": "CC(=O)c1ccc(F)cc1Cl"}, {"compound_id": 3452774, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(2-(4-METHOXYPHENYL)ACETAMIDO)PROPANETHIOATE", "inchikey": "RETWBVWWPPYYNL-VQTJNVASSA-N", "inchi": "InChI=1S/C27H29NO3S/c1-19(17-21-9-13-24(14-10-21)23-7-5-4-6-8-23)32-27(30)20(2)28-26(29)18-22-11-15-25(31-3)16-12-22/h4-16,19-20H,17-18H2,1-3H3,(H,28,29)/t19-,20+/m0/s1", "smiles": "COc1ccc(CC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc2ccc(cc2)c3ccccc3)cc1"}, {"compound_id": 3243654, "pref_name": "3-METHYLNONANENITRILE", "inchikey": "FKZSSFLBNYYIDS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19N/c1-3-4-5-6-7-10(2)8-9-11/h10H,3-8H2,1-2H3", "smiles": "N#CCC(C)CCCCCC"}, {"compound_id": 3254618, "pref_name": "DITETRADECYL FUMARATE", "inchikey": "DYVHFPDDBMMBAX-BYYHNAKLSA-N", "inchi": "InChI=1S/C32H60O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-31(33)27-28-32(34)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,29-30H2,1-2H3/b28-27+", "smiles": "CCCCCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCCCCC"}, {"compound_id": 3254586, "pref_name": "4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL A-L-IDO-PYRANOSIDURONIC ACID", "inchikey": "ARQXEQLMMNGFDU-ZHMBSYLPSA-N", "inchi": "InChI=1/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)", "smiles": "CC1=CC(=O)Oc2cc(O[C@@H]3O[C@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)ccc12"}, {"compound_id": 3426707, "pref_name": "3-(1-PIPERIDINOPROPYL)-6-PROPAONYLBENZOTHIAZOLIN-2-ONE ", "inchikey": "UOTVBAFVZJPADP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O2S/c1-2-16(21)14-7-8-15-17(13-14)23-18(22)20(15)12-6-11-19-9-4-3-5-10-19/h7-8,13H,2-6,9-12H2,1H3", "smiles": "CCC(=O)c1ccc2N(CCCN3CCCCC3)C(=O)Sc2c1"}, {"compound_id": 3194240, "pref_name": "3-NITRODIBENZOFURAN", "inchikey": "UVFAHDAUVZRVCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7NO3/c14-13(15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8/h1-7H", "smiles": "[O-][N+](=O)c1ccc2c(oc3ccccc23)c1"}, {"compound_id": 3450834, "pref_name": "2,4-DIMETHYL-N-(5-(PERFLUOROPROPYL)-1,3,4-THIADIAZOL-2-YL)THIAZOLE-5-CARBOXAMIDE", "inchikey": "VNSNJBZKJINATO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7F7N4OS2/c1-3-5(24-4(2)19-3)6(23)20-8-22-21-7(25-8)9(12,13)10(14,15)11(16,17)18/h1-2H3,(H,20,22,23)", "smiles": "Cc1nc(C)c(s1)C(=O)Nc2nnc(s2)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3244199, "pref_name": "1,1,1,2,2,3,3,4,4,5,5,6,6-TRIDECAFLUORO-8-IODOTETRADECANE", "inchikey": "GVWXUPPPAHSALU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16F13I/c1-2-3-4-5-6-8(28)7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8H,2-7H2,1H3", "smiles": "CCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2124623, "pref_name": "METHIMAZOLE", "inchikey": "PMRYVIKBURPHAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)", "smiles": "Cn1ccnc1S"}, {"compound_id": 3428811, "pref_name": "CANTHIN-6-ONE", "inchikey": "ZERVJPYNQLONEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H", "smiles": "O=C1C=Cc2nccc3c4ccccc4n1c23"}, {"compound_id": 3445190, "pref_name": "6-(2-HYDROXY-3-(4-(PYRIDIN-2-YL)PIPERAZIN-1-YL)PROPYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "QKBBDLVQRTVXBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4O3S2/c23-13(12-22-17(24)15-16(18(22)25)27-10-9-26-15)11-20-5-7-21(8-6-20)14-3-1-2-4-19-14/h1-4,13,23H,5-12H2", "smiles": "OC(CN1CCN(CC1)c2ccccn2)CN3C(=O)C4=C(SCCS4)C3=O"}, {"compound_id": 3428931, "pref_name": "BENZYL-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-CARBAMIC ACID TERT-BUTYL ESTER ", "inchikey": "JUCYRRBYYCAJGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H40N6O3/c1-5-6-14-30-22-21-29(25-41(35(44)45-36(2,3)4)23-26-12-8-7-9-13-26)34(43)42(30)24-27-17-19-28(20-18-27)31-15-10-11-16-32(31)33-37-39-40-38-33/h7-13,15-22H,5-6,14,23-25H2,1-4H3,(H,37,38,39,40)", "smiles": "CCCCC1=CC=C(CN(Cc2ccccc2)C(=O)OC(C)(C)C)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3207218, "pref_name": "CALCIUM 3-(ACETYLAMINO)-5-(ACETYLMETHYLAMINO)-2,4,6-TRIIODOBENZOATE (1:2)", "inchikey": "QXGGSFDVECWECW-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H11I3N2O4.Ca.2H/c2*1-4(18)3-16-10-7(13)6(12(20)21)8(14)11(9(10)15)17-5(2)19;;;/h2*16H,3H2,1-2H3,(H,17,19)(H,20,21);;;/q;;+2;;/p-2/r2C12H11I3N2O4.CaH2/c2*1-4(18)3-16-10-7(13)6(12(20)21)8(14)11(9(10)15)17-5(2)19;/h2*16H,3H2,1-2H3,(H,17,19)(H,20,21);1H2/q;;+2/p-2", "smiles": "[CaH2].CC(=O)CNc1c(I)c(NC(=O)C)c(I)c(C(=O)[O-])c1I.CC(=O)CNc2c(I)c(NC(=O)C)c(I)c(C(=O)[O-])c2I"}, {"compound_id": 3201718, "pref_name": "6BETA-ESTRONE", "inchikey": "HTORTGVWUGQTHQ-UHOVARLQSA-N", "inchi": "InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16-,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(cc4[C@@H](C[C@H]3[C@@H]1CCC2=O)O)O"}, {"compound_id": 3227037, "pref_name": "O-(4-HYDROXYPHENYL)-3-IODO-L-TYROSINE", "inchikey": "SXQVOFSDWXYIRP-ZDUSSCGKSA-N", "inchi": "InChI=1/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)", "smiles": "O=C(O)C(N)CC1=CC=C(OC2=CC=C(O)C=C2)C(I)=C1"}, {"compound_id": 3448089, "pref_name": "1-NITRO-2-PHENOXYBENZENE", "inchikey": "VNHGETRQQSYUGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H", "smiles": "[O-][N+](=O)c1ccccc1Oc2ccccc2"}, {"compound_id": 3259319, "pref_name": "[1,1'-BIPHENYL]-4-OL, 3,5-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "JIEWQZNTUPWNMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O/c1-19(2,3)16-12-15(14-10-8-7-9-11-14)13-17(18(16)21)20(4,5)6/h7-13,21H,1-6H3", "smiles": "CC(C)(C)c1cc(cc(c1O)C(C)(C)C)c2ccccc2"}, {"compound_id": 3254254, "pref_name": "1-CHLOROBUTA-1,3-DIENE", "inchikey": "PCPYTNCQOSFKGG-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5Cl/c1-2-3-4-5/h2-4H,1H2", "smiles": "ClC=CC=C"}, {"compound_id": 3207941, "pref_name": "(1E,3E)-2-METHYLBUTA-1,3-DIENE-1,4-DIYL DIACETATE", "inchikey": "GJTMBEFCTBJFIH-YTXTXJHMSA-N", "inchi": "InChI=1/C9H12O4/c1-7(6-13-9(3)11)4-5-12-8(2)10/h4-6H,1-3H3", "smiles": "O=C(OC=CC(=COC(=O)C)C)C"}, {"compound_id": 3256571, "pref_name": "2,2,6-TRICHLORO-7-OXABICYCLO[4.1.0]HEPTANE-1-CARBOXAMIDE", "inchikey": "RJDOGZFPFXYFDM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8Cl3NO2/c8-5(9)2-1-3-6(10)7(5,13-6)4(11)12/h1-3H2,(H2,11,12)", "smiles": "O=C(N)C12OC2(Cl)CCCC1(Cl)Cl"}, {"compound_id": 3240469, "pref_name": "TRIETHYL METHANETRICARBOXYLATE", "inchikey": "AGZPNUZBDCYTBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O6/c1-4-14-8(11)7(9(12)15-5-2)10(13)16-6-3/h7H,4-6H2,1-3H3", "smiles": "CCOC(=O)C(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3238732, "pref_name": "RETUSAMINE", "inchikey": "ZNDNHSZHGPQSBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26NO7/c1-5-18-11(2)17(3,27-16(18)23)14(21)25-10-12-6-8-20(4)9-7-13(19(12,20)24)26-15(18)22/h6,11,13,24H,5,7-10H2,1-4H3/q+1", "smiles": "CCC12C(C(C(=O)OCC3=CC[N+]4(C3(C(CC4)OC1=O)O)C)(OC2=O)C)C"}, {"compound_id": 3430671, "pref_name": "4-(4-METHOXY-3-NITROPHENYL)-6-(3,4,5-TRIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "RGHBIQFUBDLEAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O6S/c1-26-16-6-5-11(7-15(16)23(24)25)13-10-14(22-20(30)21-13)12-8-17(27-2)19(29-4)18(9-12)28-3/h5-10,13H,1-4H3,(H2,21,22,30)", "smiles": "COc1cc(cc(OC)c1OC)C2=CC(NC(=S)N2)c3ccc(OC)c(c3)[N+](=O)[O-]"}, {"compound_id": 3206722, "pref_name": "ISO C13 ALKYL PHOSPHATE ESTERS, 2 EO", "inchikey": "PRGRUTOBXBDAIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37O6P/c1-17(2)11-9-7-5-3-4-6-8-10-12-21-13-14-22-15-16-23-24(18,19)20/h17H,3-16H2,1-2H3,(H2,18,19,20)", "smiles": "OP(OCCOCCOCCCCCCCCCCC(C)C)(O)=O"}, {"compound_id": 3230617, "pref_name": "2-PROPENOIC ACID, ETHYL ESTER, POLYMER WITH SODIUM 2-PROPENOATE", "inchikey": "QONSVEVJAMATDU-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H8O2.C3H4O2.Na/c1-3-5(6)7-4-2;1-2-3(4)5;/h3H,1,4H2,2H3;2H,1H2,(H,4,5);/q;;+1/p-1", "smiles": "[Na+].[O-]C(=O)C=C.CCOC(=O)C=C"}, {"compound_id": 3211703, "pref_name": "NICORACETAM", "inchikey": "WLMMDVSGDYEVAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O3/c1-16-9-5-4-8(7-12-9)11(15)13-6-2-3-10(13)14/h4-5,7H,2-3,6H2,1H3", "smiles": "COc1ccc(cn1)C(=O)N2CCCC2=O"}, {"compound_id": 3261677, "pref_name": "2,2,4,4,6,6-HEXAKIS[(2,2,3,3,4,4,5,5-OCTAFLUOROPENTYL)OXY]-1,3,5,2LAMBDA~5~,4LAMBDA~5~,6LAMBDA~5~-TRIAZATRIPHOSPHININE", "inchikey": "TYEUBAWEDRQJFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H18F48N3O6P3/c31-7(32)19(55,56)25(67,68)13(43,44)1-82-88(83-2-14(45,46)26(69,70)20(57,58)8(33)34)79-89(84-3-15(47,48)27(71,72)21(59,60)9(35)36,85-4-16(49,50)28(73,74)22(61,62)10(37)38)81-90(80-88,86-5-17(51,52)29(75,76)23(63,64)11(39)40)87-6-18(53,54)30(77,78)24(65,66)12(41)42/h7-12H,1-6H2", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)COP1(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)=N1"}, {"compound_id": 3205585, "pref_name": "2,4,6,8-TETRAMETHYL-2,4,6,8-TETRAPHENYLCYCLOTETRASILOXANE", "inchikey": "IRVZFACCNZRHSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C28H32O4Si4/c1-33(25-17-9-5-10-18-25)29-34(2,26-19-11-6-12-20-26)31-36(4,28-23-15-8-16-24-28)32-35(3,30-33)27-21-13-7-14-22-27/h5-24H,1-4H3", "smiles": "O1[Si](O[Si](O[Si](O[Si]1(C=2C=CC=CC2)C)(C=3C=CC=CC3)C)(C=4C=CC=CC4)C)(C=5C=CC=CC5)C"}, {"compound_id": 3427472, "pref_name": "N-(4-CYANOPHENYLCARBAMOTHIOYL)-3-(2,6-DICHLOROPHENYL)PROPANIMIDAMIDE ", "inchikey": "HBDKUFKNOKKYDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N4S/c18-14-2-1-3-15(19)13(14)8-9-16(21)23-17(24)22-12-6-4-11(10-20)5-7-12/h1-7H,8-9H2,(H3,21,22,23,24)", "smiles": "Clc1cccc(Cl)c1CCC(=N)NC(=S)Nc2ccc(cc2)C#N"}, {"compound_id": 3198602, "pref_name": "2-(2-HEPTADECYL-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)ETHYL STEARATE", "inchikey": "BEGOFGGVFXBVLG-UHFFFAOYSA-N", "inchi": "InChI=1/C40H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-41-35-36-42(39)37-38-44-40(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3", "smiles": "O=C(OCCN1C(=NCC1)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3437187, "pref_name": "(2R,3R,4S,5R)-2-(6-(5-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "VGUMDIPNXQFLGI-XTMLTMLVSA-N", "inchi": "InChI=1S/C19H21N5O5/c25-6-13-15(27)16(28)19(29-13)24-8-22-14-17(20-7-21-18(14)24)23-12-4-1-9-5-10(26)2-3-11(9)12/h2-3,5,7-8,12-13,15-16,19,25-28H,1,4,6H2,(H,20,21,23)/t12?,13-,15-,16-,19-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCc5cc(O)ccc45)ncnc23"}, {"compound_id": 2124881, "pref_name": "PALIPERIDONE PALMITATE", "inchikey": "VOMKSBFLAZZBOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O"}, {"compound_id": 3202238, "pref_name": "2H-1,3,2-OXAZAPHOSPHORIN-2-AMINE, N,N-BIS(2-CHLOROETHYL)TETRAHYDRO-, 2-OXIDE, (R)-", "inchikey": "CMSMOCZEIVJLDB-CQSZACIVSA-N", "inchi": "InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/t14-/m1/s1", "smiles": "O=[P@]1(N(CCCl)CCCl)NCCCO1"}, {"compound_id": 3242981, "pref_name": "2-HYDROXY-5-NITROBENZENESULPHONIC ACID", "inchikey": "AFVVQKCFSIFDER-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO6S/c8-5-2-1-4(7(9)10)3-6(5)14(11,12)13/h1-3,8H,(H,11,12,13)", "smiles": "Oc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3257562, "pref_name": "PHENYLPHOSPHINE", "inchikey": "RPGWZZNNEUHDAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7P/c7-6-4-2-1-3-5-6/h1-5H,7H2", "smiles": "Pc1ccccc1"}, {"compound_id": 3209217, "pref_name": "N-PROPYL-N-(2-{2,4,6-TRICHLORO-3-[(6-O-SULFO-D-GLUCOPYRANOSYL)OXY]PHENOXY}ETHYL)-1H-IMIDAZOLE-1-CARBOXAMIDE", "inchikey": "UNCSXZRCRHPBJA-PQCYZMNFSA-N", "inchi": "InChI=1S/C21H26Cl3N3O11S/c1-2-4-26(21(31)27-5-3-25-10-27)6-7-35-18-11(22)8-12(23)19(14(18)24)38-20-17(30)16(29)15(28)13(37-20)9-36-39(32,33)34/h3,5,8,10,13,15-17,20,28-30H,2,4,6-7,9H2,1H3,(H,32,33,34)/t13-,15-,16+,17-,20?/m1/s1", "smiles": "CCCN(CCOC1=C(Cl)C(OC2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)=C(Cl)C=C1Cl)C(=O)N1C=CN=C1"}, {"compound_id": 3455892, "pref_name": "(E)-2-(2-BENZOYLHYDRAZINECARBOXAMIDO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "KEPXUGZYURTZLX-RQZCQDPDSA-N", "inchi": "InChI=1S/C12H11N5O4/c1-21-17-9(7-13)11(19)14-12(20)16-15-10(18)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,18)(H2,14,16,19,20)/b17-9+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC(=O)NNC(=O)c1ccccc1"}, {"compound_id": 3220561, "pref_name": "TETRAPROPAN-2-YL (DICHLOROMETHYLENE)BIS(PHOSPHONATE)", "inchikey": "OMTPMIYCEZYHFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28Cl2O6P2/c1-9(2)18-22(16,19-10(3)4)13(14,15)23(17,20-11(5)6)21-12(7)8/h9-12H,1-8H3", "smiles": "CC(C)OP(=O)(OC(C)C)C(Cl)(Cl)P(=O)(OC(C)C)OC(C)C"}, {"compound_id": 3459894, "pref_name": "6'-AMINO-1-(10-BROMODECYL)-3'-METHYL-2-OXO-1'-PHENYL-1'H-SPIRO[INDOLINE-3,4'-PYRANO[2,3-C]PYRAZOLE]-5'-CARBONITRILE", "inchikey": "QWLQUZCEMPDQGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H34BrN5O2/c1-22-27-29(37(35-22)23-15-9-8-10-16-23)39-28(34)25(21-33)31(27)24-17-11-12-18-26(24)36(30(31)38)20-14-7-5-3-2-4-6-13-19-32/h8-12,15-18H,2-7,13-14,19-20,34H2,1H3", "smiles": "Cc1nn(c2OC(=C(C#N)C3(C(=O)N(CCCCCCCCCCBr)c4ccccc34)c12)N)c5ccccc5"}, {"compound_id": 3251762, "pref_name": "VENLAFAXINE MET 19 -470", "inchikey": "GQRMPEHVZMBGEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36ClNO9/c1-25(2,24,21-19(29)17(27)18(28)20(34-21)22(30)31)12-15(23(32)9-5-4-6-10-23)14-8-7-13(33-3)11-16(14)26/h7-8,11,15,17-21,26-29,32H,4-6,9-10,12H2,1-3H3,(H,30,31)", "smiles": "OC1(C(c2ccc(OC)cc2O)CN(C3C(C(C(C(O3)C(O)=O)O)O)O)(C)(Cl)C)CCCCC1"}, {"compound_id": 3450428, "pref_name": "6,7-DIMETHOXY-2-(PHENOXYMETHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "NJJJARBEYMLZLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO5/c1-20-14-8-12-13(9-15(14)21-2)18-16(23-17(12)19)10-22-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3", "smiles": "COc1cc2N=C(COc3ccccc3)OC(=O)c2cc1OC"}, {"compound_id": 3236719, "pref_name": "3-AMINO-N,N-DIMETHYL-4-((2-NITROPHENYL)THIO)BENZENESULPHONAMIDE", "inchikey": "RPLFTSQDXKCPHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O4S2/c1-16(2)23(20,21)10-7-8-13(11(15)9-10)22-14-6-4-3-5-12(14)17(18)19/h3-9H,15H2,1-2H3", "smiles": "CN(C)S(=O)(=O)c1cc(N)c(Sc2c(cccc2)[N+](=O)[O-])cc1"}, {"compound_id": 3241377, "pref_name": "4-(4-(ACETYLOXY)PHENYL)-2-BUTANONE", "inchikey": "UMIKWXDGXDJQJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3", "smiles": "CC(=O)CCc1ccc(OC(C)=O)cc1"}, {"compound_id": 3228646, "pref_name": "1,1'-BIPHENYL, 3-(1-METHYLETHYL)-", "inchikey": "LIWRTHVZRZXVFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13/h3-12H,1-2H3", "smiles": "CC(C)c1cc(ccc1)c1ccccc1"}, {"compound_id": 3460760, "pref_name": "3-(4-METHOXYPHENYLAMINO)-2-(4-PHENYL-2-(PIPERAZIN-1-YL)THIAZOL-5-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "GUURVJMJLBSJEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N6O2S/c1-36-21-13-11-20(12-14-21)32-34-26(30-23-10-6-5-9-22(23)27(34)35)25-24(19-7-3-2-4-8-19)31-28(37-25)33-17-15-29-16-18-33/h2-14,29,32H,15-18H2,1H3", "smiles": "COc1ccc(NN2C(=O)c3ccccc3N=C2c4sc(nc4c5ccccc5)N6CCNCC6)cc1"}, {"compound_id": 3427868, "pref_name": "5-(4-CHLORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-2-OXO-1,2,3,4-TETRAHYDRO-QUINAZOLINE-7-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "VDRAHESOMILLRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15Cl3N2O3/c1-30-21(28)13-9-15(12-5-7-14(23)8-6-12)16-11-26-22(29)27(19(16)10-13)20-17(24)3-2-4-18(20)25/h2-10H,11H2,1H3,(H,26,29)", "smiles": "COC(=O)c1cc2N(C(=O)NCc2c(c1)c3ccc(Cl)cc3)c4c(Cl)cccc4Cl"}, {"compound_id": 3456044, "pref_name": "2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N-METHYLNICOTINAMIDE", "inchikey": "RXZWBHXHYOYMGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N6O6S/c1-15-11(21)8-5-4-6-16-12(8)27(23,24)20-14(22)19-13-17-9(25-2)7-10(18-13)26-3/h4-7H,1-3H3,(H,15,21)(H2,17,18,19,20,22)", "smiles": "CNC(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3228635, "pref_name": "1-[2-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]-3-TETRADECYLPYRROLIDINE-2,5-DIONE", "inchikey": "KCIOIFJVNZPLMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H53N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-23-25(32)31(26(24)33)22-21-30-20-19-29-18-17-28-16-15-27/h24,28-30H,2-23,27H2,1H3", "smiles": "O=C1N(C(=O)C(C1)CCCCCCCCCCCCCC)CCNCCNCCNCCN"}, {"compound_id": 3444798, "pref_name": "2-PROPYL-3-PHENYL-QUINAZOLIN-4-ONE", "inchikey": "OLCYTOBVAPLNJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O/c1-2-8-16-18-15-12-7-6-11-14(15)17(20)19(16)13-9-4-3-5-10-13/h3-7,9-12H,2,8H2,1H3", "smiles": "CCCC1=Nc2ccccc2C(=O)N1c3ccccc3"}, {"compound_id": 3440474, "pref_name": "5-METHOXYCAMALEXIN", "inchikey": "ZCKYCOLDXZAPNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2OS/c1-15-8-2-3-11-9(6-8)10(7-14-11)12-13-4-5-16-12/h2-7,14H,1H3", "smiles": "COc1ccc2[nH]cc(c3nccs3)c2c1"}, {"compound_id": 3446215, "pref_name": "2-AMINO-N-BUTYLBENZAMIDE", "inchikey": "MXZDMUOYQBHOCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3,(H,13,14)", "smiles": "CCCCNC(=O)c1ccccc1N"}, {"compound_id": 3193826, "pref_name": "6,10-DIMETHYLUNDECA-5,9-DIEN-2-OL", "inchikey": "LYFDNQZGOHRKNK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9,13-14H,5-6,8,10H2,1-4H3", "smiles": "OC(C)CCC=C(C)CCC=C(C)C"}, {"compound_id": 3439300, "pref_name": "3-(2,4-DIMETHOXYPHENYL)-1-(PYRIDIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "JEYCXBYUACIDDL-VQHVLOKHSA-N", "inchi": "InChI=1S/C16H15NO3/c1-19-13-8-6-12(16(11-13)20-2)7-9-15(18)14-5-3-4-10-17-14/h3-11H,1-2H3/b9-7+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccccn2)c(OC)c1"}, {"compound_id": 3259157, "pref_name": "2,3-DINITROTOLUENE", "inchikey": "DYSXLQBUUOPLBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3", "smiles": "Cc1cccc(c1N(=O)=O)N(=O)=O"}, {"compound_id": 3203759, "pref_name": "ISOBUTYL 2-CHLOROPROPIONATE", "inchikey": "AEEGJNJYJCGJFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13ClO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3", "smiles": "CC(C)COC(=O)C(C)Cl"}, {"compound_id": 3232149, "pref_name": "2,5-DIHYDRO-3-METHYLANISOLE", "inchikey": "JHXCCDQIOYRZIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O/c1-7-4-3-5-8(6-7)9-2/h4-5H,3,6H2,1-2H3", "smiles": "COC1=CCC=C(C)C1"}, {"compound_id": 3258938, "pref_name": "3-(1,1,2,2-TETRAFLUOROETHOXY)PROPENE", "inchikey": "DTDFWYZVBJYVPL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6F4O/c1-2-3-10-5(8,9)4(6)7/h2,4H,1,3H2", "smiles": "FC(F)C(F)(F)OCC=C"}, {"compound_id": 3204845, "pref_name": "(2-METHOXY-1-NAPHTHYL) [4-(P-METHOXYPHENYL)-2-PYRAZOLIN-5-YL] KETONE", "inchikey": "IBXNPYQHXAZLFV-UHFFFAOYSA-N", "inchi": "InChI=1/C22H20N2O3/c1-26-16-10-7-15(8-11-16)18-13-23-24-21(18)22(25)20-17-6-4-3-5-14(17)9-12-19(20)27-2/h3-13,18,21,24H,1-2H3", "smiles": "O=C(C1=C(OC)C=CC=2C=CC=CC21)C3NN=CC3C4=CC=C(OC)C=C4"}, {"compound_id": 3244739, "pref_name": "TRIDECANE, 1-CHLORO-", "inchikey": "ASZMYJSJEOGSBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H27Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-13H2,1H3", "smiles": "CCCCCCCCCCCCCCl"}, {"compound_id": 3257009, "pref_name": "BENZENESULFONIC ACID, 2,5-DICHLORO-", "inchikey": "LFXZSGVZSSMCMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H,9,10,11)", "smiles": "OS(=O)(=O)c1c(Cl)ccc(Cl)c1"}, {"compound_id": 3211359, "pref_name": "1-DODECYLPYRIDINIUM 5-CHLORO-2-BENZOTHIAZOLYL SULFIDE", "inchikey": "NPUUGQIQOUWACG-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H30N.C7H4ClNS2/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;8-4-1-2-6-5(3-4)9-7(10)11-6/h11,13-14,16-17H,2-10,12,15H2,1H3;1-3H,(H,9,10)/q+1;/p-1", "smiles": "ClC1=CC=C2SC(=S)[N-]C2=C1.CCCCCCCCCCCC[N+]1=CC=CC=C1"}, {"compound_id": 3241854, "pref_name": "4-[2-(3,3-DIMETHYLOXIRANYL)ETHYL]CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "QDEJSRGRUBKYGP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O2/c1-13(2)12(15-13)8-7-10-3-5-11(9-14)6-4-10/h3,9,11-12H,4-8H2,1-2H3", "smiles": "O=CC1CC=C(CC1)CCC2OC2(C)C"}, {"compound_id": 3238353, "pref_name": "(-)-SEDAMINE", "inchikey": "GOWRYACIDZSIHI-KBPBESRZSA-N", "inchi": "InChI=1S/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/t13-,14-/m0/s1", "smiles": "CN1CCCC[C@H]1C[C@H](O)C1=CC=CC=C1"}, {"compound_id": 3200255, "pref_name": "(5-ACETYL-2,4-DIHYDROXYPHENYL) HYDROGEN SULFATE", "inchikey": "CYVRFZMFCIXKPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O7S/c1-4(9)5-2-8(15-16(12,13)14)7(11)3-6(5)10/h2-3,10-11H,1H3,(H,12,13,14)", "smiles": "CC(=O)c1cc(c(cc1O)O)OS(=O)(=O)O"}, {"compound_id": 3211699, "pref_name": "3-[[4-[BENZYLMETHYLAMINO]PHENYL]AZO]DIMETHYL-1H-1,2,4-TRIAZOLIUM TRICHLOROZINCATE(1-)", "inchikey": "LTWQAJGRFZZFDV-UHFFFAOYSA-K", "inchi": "InChI=1/C18H21N6.3ClH.Zn/c1-23(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-19-14-24(2,3)22-18;;;;/h4-12,14H,13H2,1-3H3;3*1H;/q+1;;;;+2/p-3/rC18H21N6.Cl3Zn/c1-23(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-19-14-24(2,3)22-18;1-4(2)3/h4-12,14H,13H2,1-3H3;/q+1;-1", "smiles": "Cl[Zn-](Cl)Cl.N(=NC1=CC=C(C=C1)N(C)CC=2C=CC=CC2)C=3N=C[N+](N3)(C)C"}, {"compound_id": 3258104, "pref_name": "D-GLUCOPYRANOSE, PENTAACETATE", "inchikey": "LPTITAGPBXDDGR-IWQYDBTJSA-N", "inchi": "InChI=1S/C16H22O12/c1-7(17)24-6-11-16(5-12(21)22,28-10(4)20)14(26-9(3)19)13(15(23)27-11)25-8(2)18/h11,13-15,23H,5-6H2,1-4H3,(H,21,22)/t11-,13+,14+,15+,16-/m1/s1", "smiles": "CC(=O)OC[C@H]1O[C@H](O)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]1(CC(=O)[O-])OC(=O)C"}, {"compound_id": 3430882, "pref_name": "4,8-DIPHENYL-10-(TRIFLUOROMETHYL)-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-B]INDAZOLE-7-CARBONITRILE ", "inchikey": "RIOVTIYWCSJBGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17F3N4/c25-24(26,27)19-13-17(15-7-3-1-4-8-15)18(14-28)22-21(19)23-29-12-11-20(31(23)30-22)16-9-5-2-6-10-16/h1-10,13,20,29H,11-12H2", "smiles": "FC(F)(F)c1cc(c2ccccc2)c(C#N)c3nn4C(CCNc4c13)c5ccccc5"}, {"compound_id": 3456221, "pref_name": "6-METHYL-2-(METHYLTHIO)PYRIMIDIN-4-YL DIMETHYLCARBAMATE", "inchikey": "AXBLKUOJMJCCSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O2S/c1-6-5-7(11-8(10-6)15-4)14-9(13)12(2)3/h5H,1-4H3", "smiles": "CSc1nc(C)cc(OC(=O)N(C)C)n1"}, {"compound_id": 3212215, "pref_name": "12A-HYDROXY-3-OXOCHOLADIENIC ACID", "inchikey": "DJVAMCYXFUWMLS-QUPGBHKMSA-N", "inchi": "InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3212493, "pref_name": "((9-OXO-9H-THIOXANTHEN-2-YL)OXY)ACETIC ACID", "inchikey": "LJUKODJASZSKFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4S/c16-14(17)8-19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2,(H,16,17)", "smiles": "OC(=O)COc1cc2c(sc3ccccc3c2=O)cc1"}, {"compound_id": 3440651, "pref_name": "IMAZAPIC", "inchikey": "PVSGXWMWNRGTKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)", "smiles": "CC(C)C1(C)N=C(NC1=O)c2ncc(C)cc2C(=O)O"}, {"compound_id": 3244437, "pref_name": "2,2'-[[3-CHLORO-4-[(4-NITROPHENYL)AZO]PHENYL]IMINO]BISETHYL DIACETATE", "inchikey": "XYVFLLFMYZLCTA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21ClN4O6/c1-14(26)30-11-9-24(10-12-31-15(2)27)18-7-8-20(19(21)13-18)23-22-16-3-5-17(6-4-16)25(28)29/h3-8,13H,9-12H2,1-2H3", "smiles": "O=C(OCCN(C1=CC=C(N=NC2=CC=C(C=C2)[N+](=O)[O-])C(Cl)=C1)CCOC(=O)C)C"}, {"compound_id": 3243016, "pref_name": "OCTANOIC ACID, 3-METHYLBUTYL ESTER", "inchikey": "XKWSWANXMRXDES-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3", "smiles": "CCCCCCCC(=O)OCCC(C)C"}, {"compound_id": 3222124, "pref_name": "5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "QXPQVUQBEBHHQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2,(H2,11,12,13)", "smiles": "C1CCC2=C(C1)C3=C(N=CN=C3S2)N"}, {"compound_id": 3251230, "pref_name": "BENZENEACETIC ACID, 2,4-DIHYDROXY-.ALPHA.-OXO-, ETHYL ESTER", "inchikey": "XVSYIVUDNMSUGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O5/c1-2-15-10(14)9(13)7-4-3-6(11)5-8(7)12/h3-5,11-12H,2H2,1H3", "smiles": "CCOC(=O)C(=O)c1c(O)cc(O)cc1"}, {"compound_id": 3200972, "pref_name": "BENZENESULFONAMIDE, 4-AMINO-2,5-DICHLORO-N,N-DIMETHYL-", "inchikey": "RVDTXDMZBHZDCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10Cl2N2O2S/c1-12(2)15(13,14)8-4-5(9)7(11)3-6(8)10/h3-4H,11H2,1-2H3", "smiles": "CN(C)S(=O)(=O)c1cc(Cl)c(N)cc1Cl"}, {"compound_id": 3200408, "pref_name": "2-TERT-BUTYLANTHRACENE", "inchikey": "WBPXZSIKOVBSAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18/c1-18(2,3)17-9-8-15-10-13-6-4-5-7-14(13)11-16(15)12-17/h4-12H,1-3H3", "smiles": "CC(C)(C)c1ccc2cc3ccccc3cc2c1"}, {"compound_id": 3218031, "pref_name": "HEXANEDIOIC ACID, MONO(2-ETHYLHEXYL)ESTER", "inchikey": "MBGYSHXGENGTBP-UHFFFAOYSA-N", "smiles": "O=C(OCC(CC)CCCC)CCCCC(O)=O"}, {"compound_id": 3456243, "pref_name": "2-AMINO-6,8-DICHLORO-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "DAKOXNIZDSSABU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2N2O3/c11-3-1-4-7(15)6(9(13)16)10(14)17-8(4)5(12)2-3/h1-2H,14H2,(H2,13,16)", "smiles": "NC(=O)C1=C(N)Oc2c(Cl)cc(Cl)cc2C1=O"}, {"compound_id": 3200406, "pref_name": "2-THIAZOLIDINETHIONE", "inchikey": "WGJCBBASTRWVJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NS2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)", "smiles": "S=C1NCCS1"}, {"compound_id": 3196203, "pref_name": "1H-INDENE-2-CARBOXAMIDE", "inchikey": "OAQQLPVORBNWBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-5H,6H2,(H2,11,12)", "smiles": "NC(=O)C1=Cc2c(C1)cccc2"}, {"compound_id": 3443129, "pref_name": "2-(3'-P-CHLOROPHENYL-SYDNON-4'-YLIDENE)-5-PHENYL-[1,3,4]-THIADIAZOL-2-YL-AMINE", "inchikey": "GUFJPJUUAVKDTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10ClN5O2S/c18-12-6-8-13(9-7-12)23-14(16(24)25-22-23)10-19-17-21-20-15(26-17)11-4-2-1-3-5-11/h1-10H", "smiles": "[O-]c1on[n+](c1\\C=N\\c2nnc(s2)c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3195981, "pref_name": "ATENOLOL MET 26 - 618", "inchikey": "KBTUCNKIFUGPBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H38N2O15/c1-10(2)28-8-13(9-39-12-5-3-11(4-6-12)7-14(27)29)40-25-19(34)17(32)20(22(43-25)24(37)38)41-26-18(33)15(30)16(31)21(42-26)23(35)36/h3-6,10,13,15-22,25-26,28,30-34H,7-9H2,1-2H3,(H2,27,29)(H,35,36)(H,37,38)", "smiles": "O(c1ccc(CC(N)=O)cc1)CC(CNC(C)C)OC2OC(C(O)=O)C(OC3OC(C(O)=O)C(O)C(O)C3O)C(O)C2O"}, {"compound_id": 3254524, "pref_name": "CADMIUM BIS[BENZOATE]", "inchikey": "JOGSGUQZPZCJCG-UHFFFAOYSA-L", "inchi": "InChI=1/2C7H6O2.Cd/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2", "smiles": "[Cd+2].[O-]C(=O)c1ccccc1.[O-]C(=O)c2ccccc2"}, {"compound_id": 3238190, "pref_name": "(-)-TERPINEN-4-OL", "inchikey": "WRYLYDPHFGVWKC-JTQLQIEISA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m0/s1", "smiles": "CC1=CC[C@](CC1)(C(C)C)O"}, {"compound_id": 3236263, "pref_name": "GUAISTEINE", "inchikey": "DUTQZUMFFDWHBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO4S2/c1-11(17)22-10-14(18)16-7-8-21-15(16)9-20-13-6-4-3-5-12(13)19-2/h3-6,15H,7-10H2,1-2H3", "smiles": "COc1ccccc1OCC2SCCN2C(=O)CSC(C)=O"}, {"compound_id": 3214335, "pref_name": "2-(PHENYLMETHYLENE)HEPTYL FORMATE", "inchikey": "AWNFWGNFOOJDNO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O2/c1-2-3-5-10-15(12-17-13-16)11-14-8-6-4-7-9-14/h4,6-9,11,13H,2-3,5,10,12H2,1H3", "smiles": "O=COCC(=CC=1C=CC=CC1)CCCCC"}, {"compound_id": 3240251, "pref_name": "7-CHLORO-1,1-DIMETHYLINDAN-4-OL", "inchikey": "KZOVKESZCFEXNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO/c1-11(2)6-5-7-9(13)4-3-8(12)10(7)11/h3-4,13H,5-6H2,1-2H3", "smiles": "CC1(C)CCc2c(O)ccc(Cl)c12"}, {"compound_id": 3258080, "pref_name": "METHYL CYANOCYCLOHEPTYLIDENEACETATE", "inchikey": "SAJZJKZFYYBKKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-14-11(13)10(8-12)9-6-4-2-3-5-7-9/h2-7H2,1H3", "smiles": "COC(=O)C(=C1CCCCCC1)C#N"}, {"compound_id": 3260953, "pref_name": "ETOMIDOLINE", "inchikey": "ITIONVBQFUNVJV-UHFFFAOYSA-N", "inchi": "InChI=1/C23H29N3O2/c1-2-26-22(20-8-4-5-9-21(20)23(26)27)24-18-10-12-19(13-11-18)28-17-16-25-14-6-3-7-15-25/h4-5,8-13,22,24H,2-3,6-7,14-17H2,1H3", "smiles": "O=C1C=2C=CC=CC2C(NC3=CC=C(OCCN4CCCCC4)C=C3)N1CC"}, {"compound_id": 3457934, "pref_name": "2-(4-METHYL-3-OXO-2-(4-OXO-4H-PYRIDO[2,3,4-KL]ACRIDIN-6-YL)HEX-4-ENYLAMINO)ACETALDEHYDE", "inchikey": "TUGFWGXRDRSBQN-LZWSPWQCSA-N", "inchi": "InChI=1S/C24H21N3O3/c1-3-14(2)24(30)18(13-25-10-11-28)17-12-20(29)23-21-16(8-9-26-23)15-6-4-5-7-19(15)27-22(17)21/h3-9,11-12,18,25H,10,13H2,1-2H3/b14-3+", "smiles": "C\\C=C(/C)\\C(=O)C(CNCC=O)C1=CC(=O)c2nccc3c4ccccc4nc1c23"}, {"compound_id": 3252510, "pref_name": "ABIETIC ACID, 2-HYDROXY-3-SULPHOPROPYL ESTER, SODIUM SALT", "inchikey": "BZKPAJVWOBSLCW-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H36O6S.Na/c1-15(2)16-6-8-19-17(12-16)7-9-20-22(19,3)10-5-11-23(20,4)21(25)29-13-18(24)14-30(26,27)28;/h7,12,15,18-20,24H,5-6,8-11,13-14H2,1-4H3,(H,26,27,28);/q;+1/p-1", "smiles": "CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)OCC(CS(=O)(=O)[O-])O)C.[Na+]"}, {"compound_id": 3439250, "pref_name": "1-(5-(FURAN-2-YL)-3-(NAPHTHALEN-1-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHANONE", "inchikey": "BDIXHFULZIJCLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O2/c1-13(22)21-18(19-10-5-11-23-19)12-17(20-21)16-9-4-7-14-6-2-3-8-15(14)16/h2-11,18H,12H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2occc2)c3cccc4ccccc34"}, {"compound_id": 3444229, "pref_name": "3,4-DIPHENYL-7,8-DIHYDRO-6H-IMIDAZO[2,1-B][1,3]THIAZINE", "inchikey": "LTCFMAIZZMGABT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2S/c1-3-8-14(9-4-1)16-17(15-10-5-2-6-11-15)20-12-7-13-21-18(20)19-16/h1-6,8-11H,7,12-13H2", "smiles": "C1CSc2nc(c3ccccc3)c(c4ccccc4)n2C1"}, {"compound_id": 3243860, "pref_name": "2-PROPENOIC ACID, 2-[[[(3-ISOCYANATOMETHYLPHENYL)AMINO]CARBONYL]OXY]ETHYL ESTER", "inchikey": "BGJFAGLDVUUDFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O5/c1-2-13(18)20-6-7-21-14(19)16-12-5-3-4-11(8-12)9-15-10-17/h2-5,8H,1,6-7,9H2,(H,16,19)", "smiles": "C=CC(=O)OCCOC(=O)Nc1cc(CN=C=O)ccc1"}, {"compound_id": 3427056, "pref_name": "7-METHOXY-3-METHYL-2-TRIFLUOROMETHYL-3H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID (3,5-DICHLORO-PYRIDIN-4-YL)-AMIDE ", "inchikey": "OHQYEALDIFIKBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl2F3N4O2/c1-25-13-7(14(26)23-11-8(17)5-22-6-9(11)18)3-4-10(27-2)12(13)24-15(25)16(19,20)21/h3-6H,1-2H3,(H,22,23,26)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3c1nc(n3C)C(F)(F)F"}, {"compound_id": 3254148, "pref_name": "1,11-BIS(8-QUINOLINYLOXY)-3,6,9-TRIOXAUNDECANE", "inchikey": "GHYUCQLUMXYVRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N2O5/c1-5-21-7-3-11-27-25(21)23(9-1)32-19-17-30-15-13-29-14-16-31-18-20-33-24-10-2-6-22-8-4-12-28-26(22)24/h1-12H,13-20H2", "smiles": "C(COCCOc1cccc2cccnc12)OCCOCCOc1cccc2cccnc12"}, {"compound_id": 3260280, "pref_name": "POLY(ACETONE-CO-DIPHENYLAMINE)", "inchikey": "GZNRISJLOXVOSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N.C3H6O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(2)4/h1-10,13H;1-2H3", "smiles": "CC(C)=O.N(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3208515, "pref_name": "1,1'-SULPHINYLBISOCTANE", "inchikey": "VWCFQNQVNVMFGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34OS/c1-3-5-7-9-11-13-15-18(17)16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCS(=O)CCCCCCCC"}, {"compound_id": 3194593, "pref_name": "7-HOMOVALTRATE", "inchikey": "SUNMINJOPDFLOZ-GMKHGAMUSA-N", "inchi": "InChI=1S/C24H34O8/c1-6-15(4)8-22(27)31-20-9-18-17(11-28-16(5)25)12-29-23(32-21(26)7-14(2)3)19(18)10-24(20)13-30-24/h9,12,14-15,19-20,23H,6-8,10-11,13H2,1-5H3/t15?,19-,20+,23+,24-/m1/s1", "smiles": "CCC(C)CC(=O)O[C@H]1C=C2[C@@H](C[C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C"}, {"compound_id": 3440569, "pref_name": "3,4,15-TRIACETOXYSCIRPENOL", "inchikey": "DNKFLEAIKCROTF-ORLFPXKCSA-N", "inchi": "InChI=1S/C22H30O8/c1-12-6-7-21(10-26-13(2)23)18(8-12)30-19-16(28-14(3)24)9-17(29-15(4)25)20(21,5)22(19)11-27-22/h8,16-19H,6-7,9-11H2,1-5H3/t16-,17-,18-,19-,20-,21-,22-/m1/s1", "smiles": "CC(=O)OC[C@]12CCC(=C[C@H]1O[C@@H]3[C@@H](C[C@@H](OC(=O)C)[C@@]2(C)[C@@]34CO4)OC(=O)C)C"}, {"compound_id": 3216921, "pref_name": "ETHYL 4-[(3-ETHOXY-3-OXOPROPYL)(METHYL)AMINO]BUTANOATE", "inchikey": "SNBBJBGQWHTTSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO4/c1-4-16-11(14)7-6-9-13(3)10-8-12(15)17-5-2/h4-10H2,1-3H3", "smiles": "CCOC(=O)CCCN(C)CCC(=O)OCC"}, {"compound_id": 3427283, "pref_name": "(E)-3-(4-AMINOPHENYL)-1-(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "HLZQLRHKTNJAHS-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H19NO4/c1-21-16-10-13(11-17(22-2)18(16)23-3)15(20)9-6-12-4-7-14(19)8-5-12/h4-11H,19H2,1-3H3/b9-6+", "smiles": "COc1cc(cc(OC)c1OC)C(=O)\\C=C\\c2ccc(N)cc2"}, {"compound_id": 3431887, "pref_name": "N-(4-(4-AMINO-1-(1'-(3-METHOXYPROPYL)-1,4'-BIPIPERIDIN-4-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "JCKPXXCMARLTQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H38ClN9O2/c1-43-19-3-14-40-15-10-23(11-16-40)41-17-12-24(13-18-41)42-31-27(30(34)35-20-36-31)28(39-42)21-6-8-22(9-7-21)37-32-38-26-5-2-4-25(33)29(26)44-32/h2,4-9,20,23-24H,3,10-19H2,1H3,(H,37,38)(H2,34,35,36)", "smiles": "COCCCN1CCC(CC1)N2CCC(CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)cc4)c7c(N)ncnc37"}, {"compound_id": 3241239, "pref_name": "BENZONITRILE, 4-[[[4-(HEXYLOXY)PHENYL]METHYLENE]AMINO]-", "inchikey": "YABQOLANVLHEPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O/c1-2-3-4-5-14-23-20-12-8-18(9-13-20)16-22-19-10-6-17(15-21)7-11-19/h6-13,16H,2-5,14H2,1H3/b22-16+", "smiles": "CCCCCCOc1ccc(C=Nc2ccc(cc2)C#N)cc1"}, {"compound_id": 3214072, "pref_name": "2-(PERFLUOROOCTYL)ETHYLDIMETHYLCHLOROSILANE", "inchikey": "JHCJWHBMXWOYDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClF17Si/c1-31(2,13)4-3-5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)30/h3-4H2,1-2H3", "smiles": "C[Si](C)(Cl)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3453045, "pref_name": "1-METHYL-3-PHENYL-2-THIOXO-3,4-DIHYDRO-1HBENZO[E][1,2,4]TRIAZEPIN-5(2H)-ONE", "inchikey": "LNRQDQSYKSMVJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3OS/c1-17-13-10-6-5-9-12(13)14(19)16-18(15(17)20)11-7-3-2-4-8-11/h2-10H,1H3,(H,16,19)", "smiles": "CN1C(=S)N(NC(=O)c2ccccc12)c3ccccc3"}, {"compound_id": 3213784, "pref_name": "CHEMBL182179", "inchikey": "KZFHUILKKFVOMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N6O5S/c1-4-6-20-24-16(3)21-23(31)25-22(26-29(20)21)18-15-17(7-8-19(18)34-5-2)35(32,33)28-11-9-27(10-12-28)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,25,26,31)", "smiles": "CCCc1nc(c2n1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)CCO)C"}, {"compound_id": 3236381, "pref_name": "ESOMEPRAZOLE", "inchikey": "SUBDBMMJDZJVOS-DEOSSOPVSA-N", "inchi": "InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1", "smiles": "Cc1cnc(c(c1OC)C)C[S@](=O)c2[nH]c3ccc(cc3n2)OCCOC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1"}, {"compound_id": 3448510, "pref_name": "FURAN-2-YL N,N'-DICYCLOHEXYLAMIDOPHOSPHATE", "inchikey": "UDIGKOWRAWBTHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27N2O3P/c19-22(21-16-12-7-13-20-16,17-14-8-3-1-4-9-14)18-15-10-5-2-6-11-15/h7,12-15H,1-6,8-11H2,(H2,17,18,19)", "smiles": "O=P(NC1CCCCC1)(NC2CCCCC2)Oc3occc3"}, {"compound_id": 3221792, "pref_name": "5-(1,2-DIBROMO-2-PHENYLETHYL)-5-METHYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "OVMOGYOGBCHGHY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12Br2N2O2/c1-12(10(17)15-11(18)16-12)9(14)8(13)7-5-3-2-4-6-7/h2-6,8-9H,1H3,(H2,15,16,17,18)", "smiles": "O=C1NC(=O)C(N1)(C)C(Br)C(Br)C=2C=CC=CC2"}, {"compound_id": 3233266, "pref_name": "BROMOPICRIN", "inchikey": "QQZIUHOKWDFXEY-UHFFFAOYSA-N", "inchi": "InChI=1S/CBr3NO2/c2-1(3,4)5(6)7", "smiles": "[O-][N+](=O)C(Br)(Br)Br"}, {"compound_id": 3452676, "pref_name": "2-(3-(4-(2-(4-(4-NITROPHENYL)PIPERAZIN-1-YL)-2-OXOETHYL)PHENYL)PROPYL)-1H-PYRROLO[3,4-B]QUINOLIN-3(2H)-ONE", "inchikey": "DNACYUIRSRGZFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H31N5O4/c38-30(35-18-16-34(17-19-35)27-11-13-28(14-12-27)37(40)41)20-24-9-7-23(8-10-24)4-3-15-36-22-26-21-25-5-1-2-6-29(25)33-31(26)32(36)39/h1-2,5-14,21H,3-4,15-20,22H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N2CCN(CC2)C(=O)Cc3ccc(CCCN4Cc5cc6ccccc6nc5C4=O)cc3"}, {"compound_id": 3440671, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(4-(4-(2,2-DICHLORO-1-FLUOROVINYLOXY)PHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "QIGSUEDUYJVJOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14Cl3F2N3OS/c1-11-14(12-6-8-13(9-7-12)31-20(27)19(24)25)10-32-18(11)22-28-21(29-30(22)2)17-15(23)4-3-5-16(17)26/h3-10H,1-2H3", "smiles": "Cc1c(csc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(OC(=C(Cl)Cl)F)cc4"}, {"compound_id": 3222927, "pref_name": "4-ISOBUTYLPYRIDINE", "inchikey": "WACPXLKEEAMYCH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13N/c1-8(2)7-9-3-5-10-6-4-9/h3-6,8H,7H2,1-2H3", "smiles": "N=1C=CC(=CC1)CC(C)C"}, {"compound_id": 3257223, "pref_name": "METHYL 4-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]BENZOATE", "inchikey": "QJGOOFISESXSNF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N4O3/c1-12-16(17(23)22(21-12)15-6-4-3-5-7-15)20-19-14-10-8-13(9-11-14)18(24)25-2/h3-11,16H,1-2H3", "smiles": "O=C(OC)C1=CC=C(N=NC2C(=O)N(N=C2C)C=3C=CC=CC3)C=C1"}, {"compound_id": 3226474, "pref_name": "2(1H)-QUINOLINONE, 7-(DIMETHYLAMINO)-4-METHYL-", "inchikey": "LHWKOWLGYNIFSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O/c1-8-6-12(15)13-11-7-9(14(2)3)4-5-10(8)11/h4-7H,1-3H3,(H,13,15)", "smiles": "CN(C)c1cc2c(cc1)c(C)cc(=O)[nH]2"}, {"compound_id": 3437044, "pref_name": "7H-3-ETHYL-7-ETHOXY-6-(4-NITROPHENYL)-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "LEPRSXUIWHIKJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5O3S/c1-3-11-15-16-14-18(11)17-12(13(23-14)22-4-2)9-5-7-10(8-6-9)19(20)21/h5-8,13H,3-4H2,1-2H3", "smiles": "CCOC1Sc2nnc(CC)n2N=C1c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3429491, "pref_name": "(S)-2-(5-(3-(2-PROPYL-4-(4-(TRIFLUOROMETHYL)THIAZOL-2-YL)PHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "HEGJINSQHTYDEX-SFHVURJKSA-N", "inchi": "InChI=1S/C27H28F3NO4S/c1-2-4-19-13-20(26-31-24(16-36-26)27(28,29)30)7-10-23(19)35-12-3-11-34-21-8-9-22-17(14-21)5-6-18(22)15-25(32)33/h7-10,13-14,16,18H,2-6,11-12,15H2,1H3,(H,32,33)/t18-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(cs4)C(F)(F)F"}, {"compound_id": 3457109, "pref_name": "1-(5-(DIMETHYLAMINO)-1,3-DITHIAN-2-YL)ETHANONE", "inchikey": "WQSPDHYMUSNPFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NOS2/c1-6(10)8-11-4-7(5-12-8)9(2)3/h7-8H,4-5H2,1-3H3", "smiles": "CN(C)C1CSC(SC1)C(=O)C"}, {"compound_id": 3220824, "pref_name": "3-(TRIMETHOXYSILYL)PROPYL ISOCYANATE", "inchikey": "FMGBDYLOANULLW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO4Si/c1-10-13(11-2,12-3)6-4-5-8-7-9/h4-6H2,1-3H3", "smiles": "O=C=NCCC[Si](OC)(OC)OC"}, {"compound_id": 3256754, "pref_name": "2-P-GLYCERATE", "inchikey": "GXIURPTVHJPJLF-UWTATZPHSA-N", "inchi": "InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1", "smiles": "O=C(O)[C@@H](CO)OP(=O)(O)O"}, {"compound_id": 3195529, "pref_name": "M-PHENYLENEDIAMINE 4-ETHYL-", "inchikey": "PTMVFRKAMOUORT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-2-6-3-4-7(9)5-8(6)10/h3-5H,2,9-10H2,1H3", "smiles": "CCc1c(N)cc(N)cc1"}, {"compound_id": 3226911, "pref_name": "IMIDACLOPRID-FORMYL-AMCP", "inchikey": "DPFJSSDKNZREPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O/c8-7-2-1-6(4-10-7)3-9-5-11/h1-2,4-5H,3H2,(H,9,11)", "smiles": "Clc1ccc(CNC=O)cn1"}, {"compound_id": 3259655, "pref_name": "(Z)-N,N-DIETHYL-9-OCTADECENAMIDE", "inchikey": "ANBZTKMYPDMODS-YPKPFQOOSA-N", "inchi": "InChI=1/C22H43NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(5-2)6-3/h13-14H,4-12,15-21H2,1-3H3", "smiles": "O=C(N(CC)CC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3453035, "pref_name": "(2-ADAMANTAN-2-YL-BENZO[H]QUINOLIN-4-YL)-(1,4-DIHYDRO-PYRIDIN-2-YL)-METHANOL", "inchikey": "QHUGZWIDUMOJJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N2O/c32-29(25-7-3-4-10-30-25)24-16-26(27-20-12-17-11-18(14-20)15-21(27)13-17)31-28-22-6-2-1-5-19(22)8-9-23(24)28/h1-2,4-10,16-18,20-21,27,29-30,32H,3,11-15H2", "smiles": "OC(C1=CCC=CN1)c2cc(nc3c2ccc4ccccc34)C5C6CC7CC(CC5C7)C6"}, {"compound_id": 3199819, "pref_name": "XYLOXEMINE", "inchikey": "KLOZENAJUCRQKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33NO2/c1-17-9-7-10-18(2)21(17)23(22-19(3)11-8-12-20(22)4)26-16-15-25-14-13-24(5)6/h7-12,23H,13-16H2,1-6H3", "smiles": "CN(C)CCOCCOC(c1c(C)cccc1C)c2c(C)cccc2C"}, {"compound_id": 3209336, "pref_name": "5-ETHYLPHENAZINIUM ETHYL SULPHATE", "inchikey": "VDJKJPMLWJWQIH-UHFFFAOYSA-M", "inchi": "InChI=1/C14H13N2.C2H6O4S/c1-2-16-13-9-5-3-7-11(13)15-12-8-4-6-10-14(12)16;1-2-6-7(3,4)5/h3-10H,2H2,1H3;2H2,1H3,(H,3,4,5)/q+1;/p-1", "smiles": "O=S(=O)([O-])OCC.N=1C=2C=CC=CC2[N+](=C3C=CC=CC13)CC"}, {"compound_id": 3227813, "pref_name": "TRAMADOL MET 18 -455", "inchikey": "OXQPWAJCKPAEAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H33NO9/c1-23(2)11-13-6-4-5-9-22(13,12-7-8-14(24)15(10-12)30-3)32-21-18(27)16(25)17(26)19(31-21)20(28)29/h7-8,10,13,16-19,21,24-27H,4-6,9,11H2,1-3H3,(H,28,29)", "smiles": "C1(C(CN(C)C)CCCC1)(OC3OC(C(O)=O)C(O)C(O)C3O)c2cc(OC)c(O)cc2"}, {"compound_id": 3245427, "pref_name": "PHOSPHONIC ACID, [3-[ETHYL[(PENTADECAFLUOROHEPTYL)SULFONYL]AMINO]PROPYL]-", "inchikey": "FFASNDJXNSXXPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13F15NO5PS/c1-2-28(4-3-5-34(29,30)31)35(32,33)12(26,27)10(21,22)8(17,18)6(13,14)7(15,16)9(19,20)11(23,24)25/h2-5H2,1H3,(H2,29,30,31)", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC[P](=O)(O)O)C"}, {"compound_id": 3240216, "pref_name": "C14 ALCOHOL, PREDOMINATELY LINEAR 18 EO", "inchikey": "WQBMIRNEAQUWFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H102O19/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-52-17-19-54-21-23-56-25-27-58-29-31-60-33-35-62-37-39-64-41-43-66-45-47-68-49-50-69-48-46-67-44-42-65-40-38-63-36-34-61-32-30-59-28-26-57-24-22-55-20-18-53-16-14-51/h51H,2-50H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3238188, "pref_name": "ISOHEXADECYL OCTANOATE", "inchikey": "GFVYDNHWTCHDSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O2/c1-4-5-6-14-18-21-24(25)26-22-19-16-13-11-9-7-8-10-12-15-17-20-23(2)3/h23H,4-22H2,1-3H3", "smiles": "CCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3123036, "pref_name": "EPELEUTON", "inchikey": "DJYKWMOPVZGTRJ-PILRRHKESA-N", "inchi": "InChI=1S/C22H34O3/c1-3-5-15-18-21(23)19-16-13-11-9-7-6-8-10-12-14-17-20-22(24)25-4-2/h5-7,10-13,15-16,19,21,23H,3-4,8-9,14,17-18,20H2,1-2H3/b7-6-,12-10-,13-11-,15-5-,19-16+/t21-/m0/s1", "smiles": "CC/C=C\\C[C@H](O)/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC"}, {"compound_id": 3442755, "pref_name": "(R,R,S,3R,3'S)-3,3'-(PROPANE-1,3-DIYLBIS(AZANEDIYL))BIS(3-((3AR,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPAN-1-OL)", "inchikey": "RLYNPLTZKFBVAA-PAQZJXDBSA-N", "inchi": "InChI=1S/C37H54N2O10/c1-36(2)46-32-30(42-22-24-12-7-5-8-13-24)28(44-34(32)48-36)26(16-20-40)38-18-11-19-39-27(17-21-41)29-31(43-23-25-14-9-6-10-15-25)33-35(45-29)49-37(3,4)47-33/h5-10,12-15,26-35,38-41H,11,16-23H2,1-4H3/t26-,27+,28?,29?,30-,31-,32+,33+,34+,35+/m0/s1", "smiles": "CC1(C)O[C@H]2OC([C@H](CCO)NCCCN[C@H](CCO)C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc5ccccc5)[C@H](OCc6ccccc6)[C@H]2O1"}, {"compound_id": 2124526, "pref_name": "LOXAPINE SUCCINATE", "inchikey": "YQZBAXDVDZTKEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O"}, {"compound_id": 3456486, "pref_name": "(3AR,4S,9R,9AR)-6,7-BIS(BENZYLOXY)-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 2-(NAPHTHALEN-1-YL)ACETATE", "inchikey": "SUTBTSDDWFACQA-VUSXNXDVSA-N", "inchi": "InChI=1S/C47H42O9/c1-50-40-21-33(22-41(51-2)46(40)52-3)43-35-24-38(53-26-29-13-6-4-7-14-29)39(54-27-30-15-8-5-9-16-30)25-36(35)45(37-28-55-47(49)44(37)43)56-42(48)23-32-19-12-18-31-17-10-11-20-34(31)32/h4-22,24-25,37,43-45H,23,26-28H2,1-3H3/t37-,43+,44-,45+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)Cc4cccc5ccccc45)c6cc(OCc7ccccc7)c(OCc8ccccc8)cc26"}, {"compound_id": 3440108, "pref_name": "3-(4-METHOXYPHENETHYL)-4-(2-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "QVRJSLZVLYPJGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3/c1-23-14-10-7-13(8-11-14)9-12-17-19-20-18(22)21(17)15-5-3-4-6-16(15)24-2/h3-8,10-11H,9,12H2,1-2H3,(H,20,22)", "smiles": "COc1ccc(CCC2=NNC(=O)N2c3ccccc3OC)cc1"}, {"compound_id": 3196492, "pref_name": "5ALPHA-ANDROSTANE", "inchikey": "QZLYKIGBANMMBK-UGCZWRCOSA-N", "inchi": "InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1", "smiles": "C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@H]1CC2"}, {"compound_id": 2324268, "pref_name": "TETRACHLORODECAOXIDE", "inchikey": "IVFGWWGNVIZDAS-UHFFFAOYSA-N", "inchi": "InChI=1S/4ClHO2.O2/c4*2-1-3;1-2/h4*(H,2,3);", "smiles": "O=O.[O-][Cl+]O.[O-][Cl+]O.[O-][Cl+]O.[O-][Cl+]O"}, {"compound_id": 3235814, "pref_name": "M-BUTYLANILINE", "inchikey": "WMIQWIJPGVVMII-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-2-3-5-9-6-4-7-10(11)8-9/h4,6-8H,2-3,5,11H2,1H3", "smiles": "CCCCc1cc(N)ccc1"}, {"compound_id": 3441513, "pref_name": "1-TERT-BUTYL-3-(TERT-BUTYLCARBAMOYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "BJTDVBDMDLTKLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N3O3/c1-8-9(12(19)20)10(11(18)15-13(2,3)4)16-17(8)14(5,6)7/h1-7H3,(H,15,18)(H,19,20)", "smiles": "Cc1c(C(=O)O)c(nn1C(C)(C)C)C(=O)NC(C)(C)C"}, {"compound_id": 3434978, "pref_name": "2-[(2,4-DICHLOROPHENOXY)ACETOXY](2,4-DICHLOROPHENYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "DBBKNWXDQVLBTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19Cl4O6P/c1-20(2)10-28-31(26,29-11-20)19(14-5-3-12(21)7-15(14)23)30-18(25)9-27-17-6-4-13(22)8-16(17)24/h3-8,19H,9-11H2,1-2H3", "smiles": "CC1(C)COP(=O)(OC1)C(OC(=O)COc2ccc(Cl)cc2Cl)c3ccc(Cl)cc3Cl"}, {"compound_id": 3429957, "pref_name": "GOSSYPETIN", "inchikey": "YRRAGUMVDQQZIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H", "smiles": "OC1=C(Oc2c(O)c(O)cc(O)c2C1=O)c3ccc(O)c(O)c3"}, {"compound_id": 3200164, "pref_name": "PPG-10 CETYL ETHER", "inchikey": "YDCSFYSJEYSCBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20/h20H,2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOCCCO"}, {"compound_id": 3450705, "pref_name": "6-HYDROXYMEXICANOLIDE", "inchikey": "XEHMUYDSKXRHFC-POLOUJCESA-N", "inchi": "InChI=1S/C27H32O8/c1-25(2)20(19(29)24(32)33-5)27(4)16-6-8-26(3)17(14(16)10-15(21(25)30)22(27)31)11-18(28)35-23(26)13-7-9-34-12-13/h7,9,12,15-16,19-20,23,29H,6,8,10-11H2,1-5H3/t15-,16-,19+,20-,23-,26+,27+/m0/s1", "smiles": "COC(=O)[C@H](O)[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O"}, {"compound_id": 3256503, "pref_name": "OCTYL DECYL TRIMELLITATE", "inchikey": "ASEQDXKQXWEMGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H62O6/c1-4-7-10-13-16-18-21-23-28-41-35(38)32-26-27-33(36(39)42-29-25-22-19-17-14-11-8-5-2)34(31-32)37(40)43-30-24-20-15-12-9-6-3/h26-27,31H,4-25,28-30H2,1-3H3", "smiles": "CCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCC)c(c1)C(=O)OCCCCCCCC"}, {"compound_id": 3221258, "pref_name": "HEXATRIACONTANE", "inchikey": "YDLYQMBWCWFRAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2321943, "pref_name": "RG-547", "inchikey": "JRNJNYBQQYBCLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)", "smiles": "COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N"}, {"compound_id": 2324437, "pref_name": "PRAZOSIN HYDROCHLORIDE", "inchikey": "WFXFYZULCQKPIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22);1H", "smiles": "COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl"}, {"compound_id": 3219277, "pref_name": "3-[(5-NITROBENZOTHIAZOL-2-YL)AMINO]PROPANOL", "inchikey": "MPGURZXMIVWAPS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11N3O3S/c14-5-1-4-11-10-12-8-6-7(13(15)16)2-3-9(8)17-10/h2-3,6,14H,1,4-5H2,(H,11,12)", "smiles": "O=[N+]([O-])C=1C=CC=2SC(=NC2C1)NCCCO"}, {"compound_id": 3237568, "pref_name": "DOPA SULFATE", "inchikey": "SWJDFMNJUOJVPA-LURJTMIESA-N", "inchi": "InChI=1S/C9H11NO7S/c10-6(9(12)13)3-5-1-2-7(11)8(4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H,14,15,16)/t6-/m0/s1", "smiles": "N[C@@H](Cc1ccc(O)c(O[S](O)(=O)=O)c1)C(O)=O"}, {"compound_id": 3430448, "pref_name": "PROCOCENE II", "inchikey": "PTIDGSWTMLSGAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3", "smiles": "COc1cc2OC(C)(C)C=Cc2cc1OC"}, {"compound_id": 3210218, "pref_name": "CLOPROP", "inchikey": "YNTJKQDWYXUTLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)", "smiles": "CC(C(=O)O)OC1=CC(=CC=C1)Cl"}, {"compound_id": 3248380, "pref_name": "2-ISOPROPYL-2-METHYLOXIRANE", "inchikey": "JATXAMXFNMUGBL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O/c1-5(2)6(3)4-7-6/h5H,4H2,1-3H3", "smiles": "O1CC1(C)C(C)C"}, {"compound_id": 3194176, "pref_name": "HEPRONICATE", "inchikey": "GUIBJJJLGSYNKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3", "smiles": "CCCCCCC(COC(=O)c1cccnc1)(COC(=O)c2cccnc2)COC(=O)c3cccnc3"}, {"compound_id": 3219332, "pref_name": "DECANEDIOIC ACID", "inchikey": "CXMXRPHRNRROMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)CCCCCCCCC(O)=O"}, {"compound_id": 3201804, "pref_name": "BENZOIC ACID, 2-BENZOYL-", "inchikey": "FGTYTUFKXYPTML-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)", "smiles": "OC(=O)c1c(cccc1)C(=O)c1ccccc1"}, {"compound_id": 3437568, "pref_name": "5-((2,4-DIMETHOXYPHENYLAMINO)(HEPTAN-2-YL(4-ISOBUTOXYBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "UMBOTWHGQWPMQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H46N2O7/c1-9-10-11-12-23(4)35(20-24-13-15-25(16-14-24)40-21-22(2)3)30(29-31(36)41-33(5,6)42-32(29)37)34-27-18-17-26(38-7)19-28(27)39-8/h13-19,22-23,34H,9-12,20-21H2,1-8H3", "smiles": "CCCCCC(C)N(Cc1ccc(OCC(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(OC)cc3OC"}, {"compound_id": 3235224, "pref_name": "DECANE, 3,3,4,4,5,5,6,6,7,7,8,8-DODECAFLUORO-1,10-DIIODO-", "inchikey": "FPHLHLVYLCQBKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8F12I2/c11-5(12,1-3-23)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)2-4-24/h1-4H2", "smiles": "FC(F)(CCI)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI"}, {"compound_id": 3459334, "pref_name": "6-((1-(3-CHLOROPHENYL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-6H-INDOLO[2,3-B]QUINOXALINE", "inchikey": "GARJOKNDQZVPJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15ClN6/c24-15-6-5-7-17(12-15)30-14-16(27-28-30)13-29-21-11-4-1-8-18(21)22-23(29)26-20-10-3-2-9-19(20)25-22/h1-12,14H,13H2", "smiles": "Clc1cccc(c1)n2cc(Cn3c4ccccc4c5nc6ccccc6nc35)nn2"}, {"compound_id": 3254768, "pref_name": "2'-DEOXYINOSIN", "inchikey": "VGONTNSXDCQUGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)", "smiles": "OCC1OC(CC1O)n1cnc2c1[nH]cnc2=O"}, {"compound_id": 3204124, "pref_name": "1H-PYRAZOLE-3-CARBOXYLIC ACID, 1-(4-AMINO-2-SULFOPHENYL)-4,5-DIHYDRO-5-OXO-", "inchikey": "WXQMQGBHEYGHMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O6S/c11-5-1-2-7(8(3-5)20(17,18)19)13-9(14)4-6(12-13)10(15)16/h1-3H,4,11H2,(H,15,16)(H,17,18,19)", "smiles": "Nc1cc(c(cc1)N1N=C(CC1=O)C(=O)O)S(=O)(=O)O"}, {"compound_id": 3236180, "pref_name": "4-HYDROXY-3-(PHENYLAZO)-2-QUINOLONE", "inchikey": "XCFGSTMILLZSFI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11N3O2/c19-14-11-8-4-5-9-12(11)16-15(20)13(14)18-17-10-6-2-1-3-7-10/h1-9H,(H2,16,19,20)", "smiles": "O=C1NC=2C=CC=CC2C(O)=C1N=NC=3C=CC=CC3"}, {"compound_id": 3258869, "pref_name": "(4S)-2-(4-BROMOPHENYL)-4-ISOPROPYL-3-PENTANOYL-1,3-OXAZOLIDIN-5-ONE", "inchikey": "WOAMFBOLOWOMMK-VYRBHSGPSA-N", "inchi": "InChI=1S/C17H22BrNO3/c1-4-5-6-14(20)19-15(11(2)3)17(21)22-16(19)12-7-9-13(18)10-8-12/h7-11,15-16H,4-6H2,1-3H3/t15-,16?/m0/s1", "smiles": "CCCCC(=O)N1C(OC(=O)[C@@H]1C(C)C)c1ccc(Br)cc1"}, {"compound_id": 3437514, "pref_name": "5-CHLORO-3-[3-(MORPHOLIN-4-YL)PROPYL]-1,3-BENZOXAZOL-2(3H)-ONE", "inchikey": "DDXJPIGUWGPERP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN2O3/c15-11-2-3-13-12(10-11)17(14(18)20-13)5-1-4-16-6-8-19-9-7-16/h2-3,10H,1,4-9H2", "smiles": "Clc1ccc2OC(=O)N(CCCN3CCOCC3)c2c1"}, {"compound_id": 3206033, "pref_name": "2-(5-CHLORO-2,4-DIAMINOPHENYLAZO)-4,6-DINITROPHENOL", "inchikey": "HCOPKOHYVNROPN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9ClN6O5/c13-6-3-9(8(15)4-7(6)14)16-17-10-1-5(18(21)22)2-11(12(10)20)19(23)24/h1-4,20H,14-15H2", "smiles": "O=[N+]([O-])C1=CC(N=NC2=CC(Cl)=C(N)C=C2N)=C(O)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3242666, "pref_name": "PYRIDALYL", "inchikey": "AEHJMNVBLRLZKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2", "smiles": "FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1"}, {"compound_id": 3221818, "pref_name": "BENZENESULFONAMIDE, 4-NITRO-", "inchikey": "QWKKYJLAUWFPDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)", "smiles": "NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3193485, "pref_name": "7-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULPHOPHENYL)AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "AXIQHVSCTJFZLB-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14Cl2N6O8S2/c1-36-11-3-5-13(14(8-11)37(30,31)32)27-28-16-15(38(33,34)35)7-9-6-10(2-4-12(9)17(16)29)23-20-25-18(21)24-19(22)26-20/h2-8,29H,1H3,(H,30,31,32)(H,33,34,35)(H,23,24,25,26)", "smiles": "O=S(=O)(O)C1=CC(OC)=CC=C1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)O)NC=4N=C(Cl)N=C(Cl)N4"}, {"compound_id": 3211017, "pref_name": 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"KBMLOINBCRNELT-INIZCTEOSA-N", "inchi": "InChI=1S/C18H18N2O5/c1-11(21)19-16(10-12-2-8-15(22)9-3-12)17(23)20-14-6-4-13(5-7-14)18(24)25/h2-9,16,22H,10H2,1H3,(H,19,21)(H,20,23)(H,24,25)/t16-/m0/s1", "smiles": "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(cc1)C(=O)O"}, {"compound_id": 3254178, "pref_name": "4,4'-DICARBOXYDIPHENYLSULPHONE", "inchikey": "SQJQLYOMPSJVQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)", "smiles": "OC(=O)C1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)C(O)=O"}, {"compound_id": 3460136, "pref_name": "1-AMINO-3-[2-(4-METHYLPHENOXY)-6-METHOXYQUINOLIN-3-YL]-7-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "YXHSISILBZHCDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H22N6O2/c1-17-4-7-20(8-5-17)39-31-22(14-19-13-21(38-3)9-10-25(19)36-31)28-23(15-32)29(34)37-27-11-6-18(2)12-26(27)35-30(37)24(28)16-33/h4-14H,34H2,1-3H3", "smiles": 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1-HYDROXY-4-NITRO-N,N-DIOCTADECYL-", "inchikey": "BZOKRYKBBHMPEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H80N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-48(40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)47(51)44-41-45(49(52)53)42-37-33-34-38-43(42)46(44)50/h33-34,37-38,41,50H,3-32,35-36,39-40H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1c(O)c2c(cccc2)c(c1)[N+](=O)[O-]"}, {"compound_id": 3442255, "pref_name": "2,3-DIHYDROROBUSTAFLAVONE 5-METHYL ETHER", "inchikey": "PENVZGWIOSIDJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H22O10/c1-39-25-9-17(33)10-26-29(25)21(36)11-24(41-26)15-4-7-19(34)18(8-15)28-20(35)13-27-30(31(28)38)22(37)12-23(40-27)14-2-5-16(32)6-3-14/h2-10,12-13,24,32-35,38H,11H2,1H3", "smiles": "COc1cc(O)cc2OC(CC(=O)c12)c3ccc(O)c(c3)c4c(O)cc5OC(=CC(=O)c5c4O)c6ccc(O)cc6"}, {"compound_id": 3257827, "pref_name": "C16 ALKYL AMIDOPROPYLBETAINE", "inchikey": "KHQIAKRCZFKKPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(27)25-20-18-21-26(2,3)22-24(28)29/h4-22H2,1-3H3,(H-,25,27,28,29)", "smiles": "[O-]C(C[N+](C)(C)CCCNC(CCCCCCCCCCCCCCCC)=O)=O"}, {"compound_id": 3255446, "pref_name": "3-METHYLINDENE-2-CARBOXYLIC ACID", "inchikey": "RONBYWGSEXDEKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O2/c1-7-9-5-3-2-4-8(9)6-10(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)", "smiles": "CC1=C(Cc2c1cccc2)C(=O)O"}, {"compound_id": 3249030, "pref_name": "NOPYL ACETATE", "inchikey": "XUBVSPOPBDGGES-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-9(14)15-5-4-10-6-11-8-12(7-10)13(11,2)3/h6,11-12H,4-5,7-8H2,1-3H3", "smiles": "CC(=O)OCCC1=CC2CC(C1)C2(C)C"}, {"compound_id": 3448101, "pref_name": "N-(4-TERT-BUTYLBENZYL)-3-(2,2-DIFLUOROETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UGFVSRCRNASXJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23F2N3O/c1-18(2,3)13-7-5-12(6-8-13)11-21-17(24)15-9-14(10-16(19)20)22-23(15)4/h5-9,16H,10-11H2,1-4H3,(H,21,24)", "smiles": 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"InChI=1/C14H26N4O2/c1-11(15)9-13(19)17-7-5-3-4-6-8-18-14(20)10-12(2)16/h9-10H,3-8,15-16H2,1-2H3,(H,17,19)(H,18,20)", "smiles": "O=C(C=C(N)C)NCCCCCCNC(=O)C=C(N)C"}, {"compound_id": 3241562, "pref_name": "3-[3-(DECYLALKYL-(BRANCHED)OXY)PROPYLAMINO]PROPIONONITRILE", "inchikey": "JWIXWVDMADJVJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34N2O/c1-17(2)11-7-5-3-4-6-8-15-20-16-10-14-19-13-9-12-18/h17,19H,3-11,13-16H2,1-2H3", "smiles": "CC(C)CCCCCCCCOCCCNCCC#N"}, {"compound_id": 3229798, "pref_name": "DIETHYL ((M-CHLOROANILINO)METHYLENE)MALONATE", "inchikey": "BPRVACYIWCWMTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-6-10(15)8-11/h5-9,16H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(=CNc1cccc(Cl)c1)C(=O)OCC"}, {"compound_id": 3459030, "pref_name": "3',4'-DIMETHOXYACETOPHENONE-THIOSEMICARBAZONE", "inchikey": "IQLBAZRLMZKISH-QPEQYQDCSA-N", "inchi": "InChI=1S/C11H15N3O2S/c1-7(13-14-11(12)17)8-4-5-9(15-2)10(6-8)16-3/h4-6H,1-3H3,(H3,12,14,17)/b13-7-", "smiles": "COc1ccc(cc1OC)\\C(=N/NC(=S)N)\\C"}, {"compound_id": 3199500, "pref_name": "AMINOIMIDAZOLE RIBOTIDE", "inchikey": "PDACUKOKVHBVHJ-XVFCMESISA-N", "inchi": "InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1", "smiles": "Nc1cncn1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O"}, {"compound_id": 3196428, "pref_name": "NONYL HYDROGEN PHTHALATE", "inchikey": "LNKHFECVVLVFFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O4/c1-2-3-4-5-6-7-10-13-21-17(20)15-12-9-8-11-14(15)16(18)19/h8-9,11-12H,2-7,10,13H2,1H3,(H,18,19)", "smiles": "CCCCCCCCCOC(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3232443, "pref_name": "CRESOTAMIDE [INN:DCF]", "inchikey": "NWULWVPYPIRXAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)10)8(9)11/h2-4,10H,1H3,(H2,9,11)", "smiles": "Cc1c(O)c(ccc1)C(=O)N"}, {"compound_id": 3222373, "pref_name": "METHANONE, [1,1'-BIPHENYL]-4-YLPHENYL-", "inchikey": "LYXOWKPVTCPORE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14O/c20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H", "smiles": "O=C(c1ccccc1)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3211821, "pref_name": "ISOSAFROLE", "inchikey": "VHVOLFRBFDOUSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+", "smiles": "C/C=C/c1cc2c(OCO2)cc1"}, {"compound_id": 3438616, "pref_name": "1-BIPHENYLYL-3-(4''-NITROPHENYL)-2-PROPEN-1-ONE", "inchikey": "FSOMUCROCBOODX-CCEZHUSRSA-N", "inchi": "InChI=1S/C21H15NO3/c23-21(15-14-18-8-4-5-9-20(18)22(24)25)19-12-10-17(11-13-19)16-6-2-1-3-7-16/h1-15H/b15-14+", "smiles": "[O-][N+](=O)c1ccccc1\\C=C\\C(=O)c2ccc(cc2)c3ccccc3"}, {"compound_id": 3459819, "pref_name": "3-(4-FLUOROPHENYL)-1-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "YMQIOFDMELMTTG-XCVCLJGOSA-N", "inchi": "InChI=1S/C15H10FNO3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(9-5-12)17(19)20/h1-10H/b10-3+", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)\\C=C\\c2ccc(F)cc2"}, {"compound_id": 3210291, "pref_name": "BENZENAMINE, 2-BROMO-4-METHYL-", "inchikey": "UVRRJILIXQAAFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8BrN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3", "smiles": "Cc1ccc(N)c(Br)c1"}, {"compound_id": 3246044, "pref_name": "ANILOFOS", "inchikey": "NXQDBZGWYSEGFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3", "smiles": "COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1"}, {"compound_id": 3215041, "pref_name": "3-[[5-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHOPHENYL]AZO]-1,2-DIHYDRO-6-HYDROXY-2-OXOISONICOTINIC ACID", "inchikey": "KJCIQZZNSPHHFT-UHFFFAOYSA-N", "inchi": "InChI=1/C15H9Cl2N7O7S/c16-13-20-14(17)22-15(21-13)18-5-1-2-8(32(29,30)31)7(3-5)23-24-10-6(12(27)28)4-9(25)19-11(10)26/h1-4H,(H,27,28)(H2,19,25,26)(H,29,30,31)(H,18,20,21,22)", "smiles": "O=C(O)C=1C=C(O)NC(=O)C1N=NC2=CC(=CC=C2S(=O)(=O)O)NC=3N=C(Cl)N=C(Cl)N3"}, {"compound_id": 3209590, "pref_name": "TETRADECANAL", "inchikey": "UHUFTBALEZWWIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3", "smiles": "CCCCCCCCCCCCCC=O"}, {"compound_id": 3252424, "pref_name": "ACETAMIDE, N-[2-[[2-BROMO-6-(METHYLSULFONYL)-4-NITROPHENYL]AZO]-5-(DIETHYLAMINO)PHENYL]-", "inchikey": "GHZNIHNOUZAYQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22BrN5O5S/c1-5-24(6-2)13-7-8-16(17(10-13)21-12(3)26)22-23-19-15(20)9-14(25(27)28)11-18(19)31(4,29)30/h7-11H,5-6H2,1-4H3,(H,21,26)/b23-22+", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Br)cc(cc1S(=O)(=O)C)[N+](=O)[O-]"}, {"compound_id": 3229726, "pref_name": "DIOCTYLSULFOSUCCINATE", "inchikey": "HNSDLXPSAYFUHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)", "smiles": "CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O"}, {"compound_id": 3250782, "pref_name": "BICYCLO[2.2.1]HEPTAN-2-OL, ETHYL-1,3,3-TRIMETHYL-", "inchikey": "KIPCKEJKGCXRGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3", "smiles": "CCC1(O)C(C)(C)C2CCC1(C)C2"}, {"compound_id": 3203805, "pref_name": "3'-METHYLFORMANILIDE", "inchikey": "JPXIYUADQNFRCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-7-3-2-4-8(5-7)9-6-10/h2-6H,1H3,(H,9,10)", "smiles": "Cc1cccc(NC=O)c1"}, {"compound_id": 3255056, "pref_name": "TIFENAZOXIDE", "inchikey": "KYSFUHHFTIGRJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN3O2S2/c1-9(2-3-9)12-8-11-5-4-6(10)16-7(5)17(14,15)13-8/h4H,2-3H2,1H3,(H2,11,12,13)", "smiles": "CC1(CC1)NC2=N[S](=O)(=O)c3sc(Cl)cc3N2"}, {"compound_id": 3227517, "pref_name": "4,5-DIHYDRO-1-[3-(TRIFLUOROMETHYL)PHENYL]-1H-PYRAZOL-3-AMINE", "inchikey": "CPXGGWXJNQSFEP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10F3N3/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15-16/h1-3,6H,4-5H2,(H2,14,15)", "smiles": "FC(F)(F)C=1C=CC=C(C1)N2N=C(N)CC2"}, {"compound_id": 3255020, "pref_name": "5-EPISISOMICIN", "inchikey": "URWAJWIAIPFPJE-VHLNBGGKSA-N", "inchi": "InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12-,13-,14-,15+,16-,17-,18-,19+/m1/s1", "smiles": "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@H]2O"}, {"compound_id": 3226080, "pref_name": "M-HYDROXYBENZOHYDRAZIDE", "inchikey": "OACGSLLKFCMXSX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8N2O2/c8-9-7(11)5-2-1-3-6(10)4-5/h1-4,10H,8H2,(H,9,11)", "smiles": "O=C(NN)C=1C=CC=C(O)C1"}, {"compound_id": 3234267, "pref_name": "1-(DIMETHYLAMINO)ACETONE", "inchikey": "VFPKIWATTACVJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO/c1-5(7)4-6(2)3/h4H2,1-3H3", "smiles": "CN(C)CC(=O)C"}, {"compound_id": 3431372, "pref_name": "BETA-IONONE", "inchikey": "PSQYTAPXSHCGMF-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+", "smiles": "CC(=O)\\C=C\\C1=C(C)CCCC1(C)C"}, {"compound_id": 3217712, "pref_name": "3-METHYL-5-PHENYLPENTAN-1-OL", "inchikey": "OXYRENDGHPGWKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3", "smiles": "CC(CCO)CCc1ccccc1"}, {"compound_id": 2125219, "pref_name": "SELEGILINE", "inchikey": "MEZLKOACVSPNER-GFCCVEGCSA-N", "inchi": "InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1", "smiles": "C#CCN(C)[C@H](C)Cc1ccccc1"}, {"compound_id": 3218628, "pref_name": "9-BROMO-11\u00df,17-DIHYDROXYPREGN-4-ENE-3,20-DIONE 17-ACETATE", "inchikey": "BSBKWSKMSCDDNJ-FQJIPJFPSA-N", "inchi": "InChI=1/C23H31BrO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3", "smiles": "O=C(OC1(C(=O)C)CCC2C3CCC4=CC(=O)CCC4(C)C3(Br)C(O)CC21C)C"}, {"compound_id": 3208767, "pref_name": "C12-DATS", "inchikey": "HLOWFOZRIFTRAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-15-10-9-14(2)17-12-11-16(13-18(15)17)22(19,20)21/h11-15H,3-10H2,1-2H3,(H,19,20,21)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2C)CCCCCCC"}, {"compound_id": 3427912, "pref_name": "4-(3-(TRIFLUOROMETHYL)THIOCHROMENO[4,3-C]PYRAZOL-1(4H)-YL)BENZENESULFONAMIDE ", "inchikey": "ACFQQDXFCVFBIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F3N3O2S2/c18-17(19,20)16-13-9-26-14-4-2-1-3-12(14)15(13)23(22-16)10-5-7-11(8-6-10)27(21,24)25/h1-8H,9H2,(H2,21,24,25)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3CSc4ccccc4c23)C(F)(F)F"}, {"compound_id": 3251828, "pref_name": "HYDRAZINECARBOXYLIC ACID, (2-HYDROXY-1-PHENYLETHYLIDENE)-, METHYL ESTER", "inchikey": "XVTUURKWLLHGKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3/c1-15-10(14)12-11-9(7-13)8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,12,14)/b11-9-", "smiles": "COC(=O)N/N=C(/CO)c1ccccc1"}, {"compound_id": 3205361, "pref_name": "2-(PERFLUOROHEXYL)ETHYLPHOSPHONIC ACID", "inchikey": "DEXIXSRZQUFPIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6F13O3P/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)", "smiles": "OP(O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3207317, "pref_name": "1-(2,3-DIHYDRO-1,1,5,6-TETRAMETHYL-1H-INDEN-4-YL)ETHAN-1-ONE", "inchikey": "BJZMOVNSHDQGTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O/c1-9-8-13-12(6-7-15(13,4)5)14(10(9)2)11(3)16/h8H,6-7H2,1-5H3", "smiles": "CC(=O)c1c(C)c(C)cc2c1CCC2(C)C"}, {"compound_id": 3230650, "pref_name": "KETOCAINOL", "inchikey": "TXLOAQIQXZCRHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31NO2/c1-6-12-18(20,17-10-8-7-9-11-17)21-14-13-19(15(2)3)16(4)5/h7-11,15-16,20H,6,12-14H2,1-5H3", "smiles": "[Cl-].CCCC(O)(OCC[NH+](C(C)C)C(C)C)c1ccccc1"}, {"compound_id": 2123788, "pref_name": "EDETATE CALCIUM DISODIUM", "inchikey": "SHWNNYZBHZIQQV-UHFFFAOYSA-J", "inchi": "InChI=1S/C10H16N2O8.Ca.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+2;2*+1/p-4", "smiles": "O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+]"}, {"compound_id": 2128227, "pref_name": "SODIUM BENZOATE", "inchikey": "WXMKPNITSTVMEF-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1", "smiles": "O=C([O-])c1ccccc1.[Na+]"}, {"compound_id": 3209324, "pref_name": "THIAMORPHOLINE", "inchikey": "BRNULMACUQOKMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2", "smiles": "[Cl-].C1CSCCN1.[H+]"}, {"compound_id": 3447533, "pref_name": "RAC-1-(3-(CINNAMYLOXY)-2-(2,4-DICHLOROPHENYL)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "SOPXJUQZJPVOCG-QPJJXVBHSA-N", "inchi": "InChI=1S/C20H19Cl2N3O/c21-18-8-9-19(20(22)11-18)17(12-25-15-23-14-24-25)13-26-10-4-7-16-5-2-1-3-6-16/h1-9,11,14-15,17H,10,12-13H2/b7-4+", "smiles": "Clc1ccc(C(COC\\C=C\\c2ccccc2)Cn3cncn3)c(Cl)c1"}, {"compound_id": 3459498, "pref_name": "6,6'-(6-(DIMETHYLAMINO)-1,3,5-TRIAZINE-2,4-DIYL)BIS(AZANEDIYL)BIS(4-AMINO-1,2-DIMETHYLQUINOLINIUM)", "inchikey": "IVTDABFGNAFNLR-UHFFFAOYSA-P", "inchi": "InChI=1S/C27H30N10/c1-15-11-21(28)19-13-17(7-9-23(19)36(15)5)30-25-32-26(34-27(33-25)35(3)4)31-18-8-10-24-20(14-18)22(29)12-16(2)37(24)6/h7-14,28-29H,1-6H3,(H2,30,31,32,33,34)/p+2", "smiles": "CN(C)c1nc(Nc2ccc3c(c2)c(N)cc(C)[n+]3C)nc(Nc4ccc5c(c4)c(N)cc(C)[n+]5C)n1"}, {"compound_id": 3216825, "pref_name": "HEXAHYDRO-3,5,5-TRIMETHYL-1H-AZEPINE", "inchikey": "NJRGRJVSEHQKAM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19N/c1-8-6-9(2,3)4-5-10-7-8/h8,10H,4-7H2,1-3H3", "smiles": "N1CCC(C)(C)CC(C)C1"}, {"compound_id": 3448694, "pref_name": "(E)-1-(3-FLUOROBENZYL)-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "AWRIGMRCUPAMTP-SRZZPIQSSA-N", "inchi": "InChI=1S/C19H13FN4O3/c20-14-5-3-4-13(10-14)12-23-17-7-2-1-6-16(17)22-19(23)21-11-15-8-9-18(27-15)24(25)26/h1-11H,12H2/b21-11+", "smiles": "[O-][N+](=O)c1oc(\\C=N\\c2nc3ccccc3n2Cc4cccc(F)c4)cc1"}, {"compound_id": 3250439, "pref_name": "BUTANEDIOIC ACID, SULFO-, MONO[2-[[(9Z)-1-OXO-9-OCTADECENYL]AMINO]ETHYL] ESTER, DISODIUM SALT", "inchikey": "JVGRSHCZTCRFAL-MDZDMXLPSA-N", "inchi": "InChI=1S/C24H43NO8S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)25-18-19-33-23(27)20-21(24(28)29)34(30,31)32;;/h9-10,21H,2-8,11-20H2,1H3,(H,25,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-2/b10-9+;;", "smiles": "[Na+].[Na+].CCCCCCCC/C=C/CCCCCCCC(=O)NCCOC(=O)CC(C([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3246815, "pref_name": "2,3,4,5-TETRACHLOROBENZOYL CHLORIDE", "inchikey": "IROWIXYGGPOJFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HCl5O/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H", "smiles": "ClC(=O)c1cc(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3432358, "pref_name": "1-(4,5-DIHYDRO-5-(NAPHTH-2-YL)-3-(NAPHTH-1-YL)-1HPYRAZOL-1-YL)ETHANONE ", "inchikey": "YMNGQYYCAIINOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N2O/c1-17(28)27-25(21-14-13-18-7-2-3-9-20(18)15-21)16-24(26-27)23-12-6-10-19-8-4-5-11-22(19)23/h2-15,25H,16H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccc3ccccc3c2)c4cccc5ccccc45"}, {"compound_id": 2321112, "pref_name": "CINACIGUAT", "inchikey": "WPYWMXNXEZFMAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)", "smiles": "O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1"}, {"compound_id": 3443210, "pref_name": "(E)-1-(3-AMINO-4-METHOXYPHENYL)-3-(3,4-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "KWGOAZIXCKOIQZ-QPJJXVBHSA-N", "inchi": "InChI=1S/C18H19NO4/c1-21-16-9-6-13(11-14(16)19)15(20)7-4-12-5-8-17(22-2)18(10-12)23-3/h4-11H,19H2,1-3H3/b7-4+", "smiles": "COc1ccc(cc1N)C(=O)\\C=C\\c2ccc(OC)c(OC)c2"}, {"compound_id": 3452492, "pref_name": "DIETHYL 4-(4-(2-(2,6-DIMETHYLPHENYLAMINO)-2-OXOETHOXY)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "CSWYOMBWHNSAJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34N2O6/c1-7-35-28(33)24-19(5)30-20(6)25(29(34)36-8-2)26(24)21-12-14-22(15-13-21)37-16-23(32)31-27-17(3)10-9-11-18(27)4/h9-15,26,30H,7-8,16H2,1-6H3,(H,31,32)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)C(=O)OCC)C"}, {"compound_id": 3194598, "pref_name": "(S)-(-)-CANADINE", "inchikey": "VZTUIEROBZXUFA-INIZCTEOSA-N", "inchi": "InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1", "smiles": "COc1c(OC)c2c(C[C@@H]3N(CCc4c3cc3OCOc3c4)C2)cc1"}, {"compound_id": 3232453, "pref_name": "2-(3,4-DIHYDROXYPHENYL)ETHYL [2S-(2A,3E,4\u00df)]-3-ETHYLIDENE-2-(\u00df-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-2H-PYRAN-4-ACETATE", "inchikey": "RFWGABANNQMHMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3", "smiles": "O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3"}, {"compound_id": 3229220, "pref_name": "2,2,2-TRIFLUOROETHYL N-[4-[2-CYANO-3-OXO-3-[4-[(PROPYLSULPHONYL)AMINO]PHENYL]-1-PROPENYL]-M-TOLYL]-N-ETHYLGLYCINATE", "inchikey": "UBDOGAFJORCNGW-UHFFFAOYSA-N", "inchi": "InChI=1/C26H28F3N3O5S/c1-4-12-38(35,36)31-22-9-6-19(7-10-22)25(34)21(15-30)14-20-8-11-23(13-18(20)3)32(5-2)16-24(33)37-17-26(27,28)29/h6-11,13-14,31H,4-5,12,16-17H2,1-3H3", "smiles": "N#CC(=CC1=CC=C(C=C1C)N(CC(=O)OCC(F)(F)F)CC)C(=O)C2=CC=C(C=C2)NS(=O)(=O)CCC"}, {"compound_id": 3214225, "pref_name": "ETHYL 4,5-DIMETHOXYANTHRANILATE", "inchikey": "SMICMEHDDWELMR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO4/c1-4-16-11(13)7-5-9(14-2)10(15-3)6-8(7)12/h5-6H,4,12H2,1-3H3", "smiles": "O=C(OCC)C1=CC(OC)=C(OC)C=C1N"}, {"compound_id": 3254883, "pref_name": "N-[[5-(2-FLUOROPHENYL)-2,3-DIHYDRO-1-METHYL-1H-1,4-BENZODIAZEPIN-2-YL]METHYL]THIOPHENE-3-CARBOXAMIDE", "inchikey": "NPGABYHTDVGGJK-UHFFFAOYSA-N", "inchi": "InChI=1/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)", "smiles": "O=C(NCC1N(C=2C=CC=CC2C(=NC1)C=3C=CC=CC3F)C)C4=CSC=C4"}, {"compound_id": 3434436, "pref_name": "CARABRYL 3-(4-NITROPHENYL)ACRYLATE", "inchikey": "WFVCGIOQUSAHNZ-YAQJHVPJSA-N", "inchi": "InChI=1S/C24H27NO6/c1-14(30-22(26)11-7-16-5-8-17(9-6-16)25(28)29)4-10-19-20-12-18-15(2)23(27)31-21(18)13-24(19,20)3/h5-9,11,14,18-21H,2,4,10,12-13H2,1,3H3/b11-7+/t14?,18-,19?,20+,21-,24-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)\\C=C\\c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3201498, "pref_name": "TSU-68 METABOLITE 1", "inchikey": "APJYZRJDCRLKDI-ZSOIEALJSA-N", "inchi": "InChI=1S/C18H18N2O4/c1-9-12(4-6-17(22)23)10(2)19-16(9)8-14-13-7-11(21)3-5-15(13)20-18(14)24/h3,5,7-8,19,21H,4,6H2,1-2H3,(H,20,24)(H,22,23)/b14-8-", "smiles": "Cc1c(CCC(=O)O)c(C)[nH]c1/C=C1/c2cc(ccc2N=C1O)O"}, {"compound_id": 3456487, "pref_name": "(3AR,4S,9R,9AR)-6,7-BIS(BENZYLOXY)-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 3-NITROBENZOATE", "inchikey": "UBBNRNVRCCQRIH-PJOJJWDTSA-N", "inchi": "InChI=1S/C42H37NO11/c1-48-35-18-28(19-36(49-2)40(35)50-3)37-30-20-33(51-22-25-11-6-4-7-12-25)34(52-23-26-13-8-5-9-14-26)21-31(30)39(32-24-53-42(45)38(32)37)54-41(44)27-15-10-16-29(17-27)43(46)47/h4-21,32,37-39H,22-24H2,1-3H3/t32-,37+,38-,39+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)c4cccc(c4)[N+](=O)[O-])c5cc(OCc6ccccc6)c(OCc7ccccc7)cc25"}, {"compound_id": 3197104, "pref_name": "BENZALDEHYDE, 4-(HEPTYLOXY)-", "inchikey": "YBCKMIZXHKVONZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-2-3-4-5-6-11-16-14-9-7-13(12-15)8-10-14/h7-10,12H,2-6,11H2,1H3", "smiles": "CCCCCCCOc1ccc(C=O)cc1"}, {"compound_id": 2321082, "pref_name": "OLCEGEPANT", "inchikey": "ITIXDWVDFFXNEG-JHOUSYSJSA-N", "inchi": "InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1", "smiles": "NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1"}, {"compound_id": 3430296, "pref_name": "1,1,1-TRIFLUORO-3-(OCTYLSULFONYL)PROPAN-2-ONE", "inchikey": "LGBYSBJDEXOENJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19F3O3S/c1-2-3-4-5-6-7-8-18(16,17)9-10(15)11(12,13)14/h2-9H2,1H3", "smiles": "CCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F"}, {"compound_id": 3235779, "pref_name": "2-[4-[[[4-[2,5-DIHYDRO-2-OXO-5-[(1-PHENYL-1H-TETRAZOL-5-YL)THIO]-4-OXAZOLYL]PHENOXY]ACETYL]AMINO]PHENYL]-1-OCTADECYL-1H-BENZIMIDAZOLE-5-SULPHONIC ACID", "inchikey": "DRCNWDNZGJQRLE-UHFFFAOYSA-N", "inchi": "InChI=1/C49H58N8O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-33-56-43-32-31-41(66(60,61)62)34-42(43)51-46(56)37-23-27-38(28-24-37)50-44(58)35-63-40-29-25-36(26-30-40)45-47(64-49(59)52-45)65-48-53-54-55-57(48)39-21-18-17-19-22-39/h17-19,21-32,34,47H,2-16,20,33,35H2,1H3,(H,50,58)(H,60,61,62)", "smiles": "O=C1N=C(C=2C=CC(OCC(=O)NC=3C=CC(=CC3)C4=NC5=CC(=CC=C5N4CCCCCCCCCCCCCCCCCC)S(=O)(=O)O)=CC2)C(O1)SC6=NN=NN6C=7C=CC=CC7"}, {"compound_id": 3211671, "pref_name": "DICYCLOPENTADIENE", "inchikey": "HECLRDQVFMWTQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2", "smiles": "C1C=CC2C3CC(C=C3)C12"}, {"compound_id": 2322124, "pref_name": "SELURAMPANEL", "inchikey": "MCECSFFXUPEPDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N5O4S/c1-9(2)10-8-13-12(7-11(10)14-5-6-17-20(14)3)15(22)21(16(23)18-13)19-26(4,24)25/h5-9,19H,1-4H3,(H,18,23)", "smiles": "CC(C)c1cc2[nH]c(=O)n(NS(C)(=O)=O)c(=O)c2cc1-c1ccnn1C"}, {"compound_id": 3251932, "pref_name": "2,4-BIS[(4-DODECYLPHENYL)AZO]RESORCINOL", "inchikey": "QHQNDQMXODMQBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H62N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-35-25-29-37(30-26-35)43-45-39-33-34-40(47)41(42(39)48)46-44-38-31-27-36(28-32-38)24-22-20-18-16-14-12-10-8-6-4-2/h25-34,43-44H,3-24H2,1-2H3/b45-39+,46-41-", "smiles": "CCCCCCCCCCCCc1ccc(N/N=C/2C=CC(=O)/C(=N/Nc3ccc(CCCCCCCCCCCC)cc3)/C2=O)cc1"}, {"compound_id": 3428585, "pref_name": "N,N-DIETHYL-2,3-BIS(4-HYDROXYPHENYL)PROPANAMIDE ", "inchikey": "VEFAXONBJWDZOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-3-20(4-2)19(23)18(15-7-11-17(22)12-8-15)13-14-5-9-16(21)10-6-14/h5-12,18,21-22H,3-4,13H2,1-2H3", "smiles": "CCN(CC)C(=O)C(Cc1ccc(O)cc1)c2ccc(O)cc2"}, {"compound_id": 3223885, "pref_name": "N-PROPYLPHOSPHOROTHIOIC TRIAMIDE", "inchikey": "MPOFVZMCKSOGHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H12N3PS/c1-2-3-6-7(4,5)8/h2-3H2,1H3,(H5,4,5,6,8)", "smiles": "CCCNP(N)(N)=S"}, {"compound_id": 3202483, "pref_name": "METHANONE, 1,5-NAPHTHALENEDIYLBIS[PHENYL-", "inchikey": "OOSBCICQIJKSIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16O2/c25-23(17-9-3-1-4-10-17)21-15-7-14-20-19(21)13-8-16-22(20)24(26)18-11-5-2-6-12-18/h1-16H", "smiles": "O=C(c1ccccc1)c1cccc2c(cccc12)C(=O)c1ccccc1"}, {"compound_id": 3197616, "pref_name": "1-NAPHTHALENAMINE, N-(DODECYLPHENYL)-", "inchikey": "JSIRUVGNQVWPSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H37N/c1-2-3-4-5-6-7-8-9-10-11-18-25-19-13-15-22-27(25)29-28-23-16-20-24-17-12-14-21-26(24)28/h12-17,19-23,29H,2-11,18H2,1H3", "smiles": "CCCCCCCCCCCCc1ccccc1Nc1c2ccccc2ccc1"}, {"compound_id": 3203351, "pref_name": "TRIISOPROPYL PHOSPHATE", "inchikey": "OXFUXNFMHFCELM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21O4P/c1-7(2)11-14(10,12-8(3)4)13-9(5)6/h7-9H,1-6H3", "smiles": "CC(C)OP(=O)(OC(C)C)OC(C)C"}, {"compound_id": 3240990, "pref_name": "(S)-3,7-DIMETHYL-1,6-OCTADIEN-3-OL", "inchikey": "CDOSHBSSFJOMGT-SNVBAGLBSA-N", "inchi": "InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3", "smiles": "CC(=CCC[C@](C)(O)C=C)C"}, {"compound_id": 3252509, "pref_name": "4,4'-BIS[[1-[[(2,4-DIMETHYLPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO][1,1'-BIPHENYL]-2,2'-DISULPHONIC ACID", "inchikey": "ZVYYAZLGILHNEO-UHFFFAOYSA-N", "inchi": "InChI=1/C36H36N6O10S2/c1-19-7-13-29(21(3)15-19)37-35(45)33(23(5)43)41-39-25-9-11-27(31(17-25)53(47,48)49)28-12-10-26(18-32(28)54(50,51)52)40-42-34(24(6)44)36(46)38-30-14-8-20(2)16-22(30)4/h7-18,33-34H,1-6H3,(H,37,45)(H,38,46)(H,47,48,49)(H,50,51,52)", "smiles": "O=C(NC1=CC=C(C=C1C)C)C(N=NC=2C=CC(C3=CC=C(N=NC(C(=O)NC4=CC=C(C=C4C)C)C(=O)C)C=C3S(=O)(=O)O)=C(C2)S(=O)(=O)O)C(=O)C"}, {"compound_id": 3460653, "pref_name": "3-(THIOPHEN-2-YL)-1H-ISOCHROMENE-1-THIONE", "inchikey": "WHOKEJXCPYYSOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8OS2/c15-13-10-5-2-1-4-9(10)8-11(14-13)12-6-3-7-16-12/h1-8H", "smiles": "S=C1OC(=Cc2ccccc12)c3cccs3"}, {"compound_id": 3244423, "pref_name": "PHENAZINE 5-OXIDE", "inchikey": "FFISWZPYNKWIRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O/c15-14-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)14/h1-8H", "smiles": "[O-][n+]1c2ccccc2nc3ccccc13"}, {"compound_id": 3451871, "pref_name": "N-(4-BROMOPHENYL)-2-(1-P-TOLYLETHYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "KVMAUXDZOKBMOC-XDHOZWIPSA-N", "inchi": "InChI=1S/C16H16BrN3O/c1-11-3-5-13(6-4-11)12(2)19-20-16(21)18-15-9-7-14(17)8-10-15/h3-10H,1-2H3,(H2,18,20,21)/b19-12+", "smiles": "C\\C(=N/NC(=O)Nc1ccc(Br)cc1)\\c2ccc(C)cc2"}, {"compound_id": 3226360, "pref_name": "6-ETHOXY-N,N-DIMETHYLBENZOTHIAZOL-2-AMINE", "inchikey": "AOKXEGLNJFYAGV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14N2OS/c1-4-14-8-5-6-9-10(7-8)15-11(12-9)13(2)3/h5-7H,4H2,1-3H3", "smiles": "N=1C=2C=CC(OCC)=CC2SC1N(C)C"}, {"compound_id": 3195457, "pref_name": "N-CYANOETHYL-HYDROXYETHYL ANILINE", "inchikey": "WZJJWQVBLSPALW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O/c1-2-14-11-7-4-3-6-10(11)13-9-5-8-12/h3-4,6-7,13H,2,5,9H2,1H3", "smiles": "CCOc1ccccc1NCCC#N"}, {"compound_id": 3252148, "pref_name": "FODIPIR", "inchikey": "SQKUFYLUXROIFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N4O14P2/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38)", "smiles": "Cc1ncc(COP(O)(O)=O)c(CN(CCN(CC(O)=O)Cc2c(COP(O)(O)=O)cnc(C)c2O)CC(O)=O)c1O"}, {"compound_id": 3222977, "pref_name": "1,3,5-TRIACETYLHEXAHYDRO-1,3,5-TRIAZINE", "inchikey": "OAQRIDXOGCNRLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H2,1-3H3", "smiles": "CC(=O)N1CN(CN(C1)C(=O)C)C(=O)C"}, {"compound_id": 3444239, "pref_name": "4,6-BIS(M-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL 4-METHOXYPHENYLCARBAMODITHIOATE", "inchikey": "BQICRINKAZLNPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N6OS2/c1-16-6-4-8-19(14-16)26-22-29-23(27-20-9-5-7-17(2)15-20)31-24(30-22)34-25(33)28-18-10-12-21(32-3)13-11-18/h4-15H,1-3H3,(H,28,33)(H2,26,27,29,30,31)", "smiles": "COc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(Nc4cccc(C)c4)n2)cc1"}, {"compound_id": 3459612, "pref_name": "2-AMINO-4-[6-METHYL-2-(4-METHYLPHENOXY)QUINOLIN-3-YL]-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "GGJDQCUZFUGHFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27N3O3/c1-16-5-8-19(9-6-16)34-28-20(12-18-11-17(2)7-10-22(18)32-28)25-21(15-30)27(31)35-24-14-29(3,4)13-23(33)26(24)25/h5-12,25H,13-14,31H2,1-4H3", "smiles": "Cc1ccc(Oc2nc3ccc(C)cc3cc2C4C(=C(N)OC5=C4C(=O)CC(C)(C)C5)C#N)cc1"}, {"compound_id": 3239524, "pref_name": "BICYCLO[2.2.1]HEPTANE-2-METHANOL", "inchikey": "LWHKUVOYICRGGR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c9-5-8-4-6-1-2-7(8)3-6/h6-9H,1-5H2", "smiles": "OCC1CC2CCC1C2"}, {"compound_id": 3458610, "pref_name": "2-({[(6,7-DIMETHOXY-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL](ETHYL)AMINO}METHYL)IMIDAZO[1,2-A]PYRIDIN-1-IUM", "inchikey": "SPZPTJAXGLPDKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N5O3/c1-4-25(11-14-12-26-8-6-5-7-20(26)22-14)13-19-23-16-10-18(29-3)17(28-2)9-15(16)21(27)24-19/h5-10,12H,4,11,13H2,1-3H3,(H,23,24,27)", "smiles": "CCN(CC1=Nc2cc(OC)c(OC)cc2C(=O)N1)Cc3cn4ccccc4n3"}, {"compound_id": 3246706, "pref_name": "GENTAMICIN B", "inchikey": "RHRAMPXHWHSKQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38N4O10/c1-19(29)5-30-17(13(28)16(19)23-2)32-14-6(21)3-7(22)15(12(14)27)33-18-11(26)10(25)9(24)8(4-20)31-18/h6-18,23-29H,3-5,20-22H2,1-2H3", "smiles": "CNC1C(O)C(OCC1(C)O)OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O.O[S](O)(=O)=O"}, {"compound_id": 2320679, "pref_name": "BTA-9881", "inchikey": "QZSZPSDRJPPZDZ-OAQYLSRUSA-N", "inchi": "InChI=1S/C21H15ClN4O2/c22-16-5-3-15(4-6-16)21-18-13-24-9-7-17(18)20(28)26(21)11-10-25(21)19(27)14-2-1-8-23-12-14/h1-9,12-13H,10-11H2/t21-/m1/s1", "smiles": "O=C(c1cccnc1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1"}, {"compound_id": 3246452, "pref_name": "FLUXOFENIM", "inchikey": "UKSLKNUCVPZQCQ-GZTJUZNOSA-N", "inchi": "InChI=1S/C12H11ClF3NO3/c13-9-3-1-8(2-4-9)11(12(14,15)16)17-20-7-10-18-5-6-19-10/h1-4,10H,5-7H2/b17-11+", "smiles": "FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1"}, {"compound_id": 3444125, "pref_name": "2-((4-(2-(1-PHENYLETHYLIDENE)HYDRAZINECARBONYL)PHENYL)CARBAMOYL)BENZOIC ACID", "inchikey": "SABCVGGNXAOBSV-MFKUBSTISA-N", "inchi": "InChI=1S/C23H19N3O4/c1-15(16-7-3-2-4-8-16)25-26-21(27)17-11-13-18(14-12-17)24-22(28)19-9-5-6-10-20(19)23(29)30/h2-14H,1H3,(H,24,28)(H,26,27)(H,29,30)/b25-15+", "smiles": "C\\C(=N/NC(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1)\\c3ccccc3"}, {"compound_id": 3194855, "pref_name": "DISODIUM (Z)-4-(9-OCTADECENYLAMINO)-4-OXO-2(OR 3)-SULPHONATOBUTYRATE", "inchikey": "PLHAFYWVSVUQCQ-UHFFFAOYSA-L", "smiles": "[Na+].[Na+].CCCCCCCCC=CCCCCCCCCNC(=O)CC(C([O-])=O)S([O-])(=O)=O"}, {"compound_id": 3458266, "pref_name": "2-(4-METHYLPIPERAZIN-1-YL)-4-PROPYL-5H-PYRIMIDO[4,5-B][1,4]BENZOTHIAZINE", "inchikey": "DXYDTHWIVOJBPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N5S/c1-3-6-14-16-17(24-15-8-5-4-7-13(15)19-16)21-18(20-14)23-11-9-22(2)10-12-23/h4-5,7-8,19H,3,6,9-12H2,1-2H3", "smiles": "CCCc1nc(nc2Sc3ccccc3Nc12)N4CCN(C)CC4"}, {"compound_id": 3458861, "pref_name": "6-HYDROXY-2,2-PENTAMETHYLENE-2,3-DIHYDROBENZOPYRAN-4-ONE SEMICARBAZONE", "inchikey": "UZGWKKNPXRSCOA-SFQUDFHCSA-N", "inchi": "InChI=1S/C15H19N3O3/c16-14(20)18-17-12-9-15(6-2-1-3-7-15)21-13-5-4-10(19)8-11(12)13/h4-5,8,19H,1-3,6-7,9H2,(H3,16,18,20)/b17-12+", "smiles": "NC(=O)N\\N=C\\1/CC2(CCCCC2)Oc3ccc(O)cc13"}, {"compound_id": 3249952, "pref_name": "TRISODIUM 4-HYDROXY-7-[[[[5-HYDROXY-7-SULFONATO-6-[(O-TOLYL)AZO]-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-[(6-SULPHONATO-2-NAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "ATRALPSKQPQOTB-UHFFFAOYSA-K", "inchi": "InChI=1/C38H28N6O12S3.3Na/c1-20-4-2-3-5-31(20)42-44-35-33(59(54,55)56)19-24-16-26(10-13-30(24)37(35)46)40-38(47)39-25-9-12-29-23(15-25)18-32(58(51,52)53)34(36(29)45)43-41-27-8-6-22-17-28(57(48,49)50)11-7-21(22)14-27;;;/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC4=CC(=CC=C4C3)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])NC=5C=CC=6C(C5)=CC(=C(N=NC=7C=CC=CC7C)C6O)S(=O)(=O)[O-]"}, {"compound_id": 3240429, "pref_name": "N'-ETHYL-N'-(2-METHOXYETHYL)-2-METHYLBENZENE-1,4-DIAMINE", "inchikey": "FFAJEKUNEVVYCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O/c1-4-14(7-8-15-3)11-5-6-12(13)10(2)9-11/h5-6,9H,4,7-8,13H2,1-3H3", "smiles": "CCN(CCOC)c1ccc(N)c(C)c1"}, {"compound_id": 3455032, "pref_name": "ACRINATHRIN", "inchikey": "YLFSVIMMRPNPFK-WEQBUNFVSA-N", "inchi": "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1", "smiles": "CC1(C)[C@@H](\\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2"}, {"compound_id": 3216671, "pref_name": "N-[3-(N,NDIETHYLAMINO)PROPYL]-N-PHENYL-2-AMINOINDAN-5-OL", "inchikey": "LOCYZRRMXVRONA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2O/c1-3-23(4-2)13-8-14-24(20-9-6-5-7-10-20)21-15-18-11-12-22(25)17-19(18)16-21/h5-7,9-12,17,21,25H,3-4,8,13-16H2,1-2H3", "smiles": "CCN(CC)CCCN(c1ccccc1)C1Cc2ccc(cc2C1)O"}, {"compound_id": 3214649, "pref_name": "DISODIUM 3,3'-[CYCLOHEXYLIDENEBIS[(2-METHYL-4,1-PHENYLENE)AZO]]BIS(4,6-DIHYDROXYNAPHTHALENE-2-SULPHONATE)", "inchikey": "SWYAODARJIJAKL-UHFFFAOYSA-L", "inchi": "InChI=1/C40H36N4O10S2.2Na/c1-22-16-26(8-12-32(22)41-43-36-34(55(49,50)51)18-24-6-10-28(45)20-30(24)38(36)47)40(14-4-3-5-15-40)27-9-13-33(23(2)17-27)42-44-37-35(56(52,53)54)19-25-7-11-29(46)21-31(25)39(37)48;;/h6-13,16-21,45-48H,3-5,14-15H2,1-2H3,(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(O)C=C2C(O)=C1N=NC3=CC=C(C=C3C)C4(C5=CC=C(N=NC6=C(O)C7=CC(O)=CC=C7C=C6S(=O)(=O)[O-])C(=C5)C)CCCCC4"}, {"compound_id": 3201569, "pref_name": "AZACYCLOTRIDECANE", "inchikey": "UFADJPZTTUWZMP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25N/c1-2-4-6-8-10-12-13-11-9-7-5-3-1/h13H,1-12H2", "smiles": "N1CCCCCCCCCCCC1"}, {"compound_id": 3193031, "pref_name": "BUTANAMIDE, N-(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)-3-OXO-2-[2-[2-(TRIFLUOROMETHYL)PHENYL]DIAZENYL]-", "inchikey": "VBNVBMNKUIJLPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N5O3/c1-9(27)15(26-25-12-5-3-2-4-11(12)18(19,20)21)16(28)22-10-6-7-13-14(8-10)24-17(29)23-13/h2-8,15H,1H3,(H,22,28)(H2,23,24,29)", "smiles": "CC(=O)C(N=Nc1ccccc1C(F)(F)F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1"}, {"compound_id": 3203906, "pref_name": "ETHYL CYCLOHEXENECARBOXYLATE", "inchikey": "HDKVSEUEUWKMFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-2-11-9(10)8-6-4-3-5-7-8/h6H,2-5,7H2,1H3", "smiles": "CCOC(=O)C1=CCCCC1"}, {"compound_id": 3435239, "pref_name": "ETHYL 5-(4-CHLORO-2-(CYCLOPROPYLCARBAMOYL)-6-METHYLPHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "IBQAEJQDVBEBIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21Cl2N5O4/c1-3-34-23(33)17-11-18(30(29-17)20-16(25)5-4-8-26-20)22(32)28-19-12(2)9-13(24)10-15(19)21(31)27-14-6-7-14/h4-5,8-11,14H,3,6-7H2,1-2H3,(H,27,31)(H,28,32)", "smiles": "CCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC3CC3)n(n1)c4ncccc4Cl"}, {"compound_id": 2321340, "pref_name": "NEVANIMIBE", "inchikey": "PKKNCEXEVUFFFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)", "smiles": "CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1"}, {"compound_id": 3251501, "pref_name": "1-(METHYLAMINO)-4-(2-HYDROXYETHYLAMINO)ANTHRAQUINONE", "inchikey": "NLXFWUZKOOWWFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O3/c1-18-12-6-7-13(19-8-9-20)15-14(12)16(21)10-4-2-3-5-11(10)17(15)22/h2-7,18-20H,8-9H2,1H3", "smiles": "CNc1ccc(NCCO)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3192823, "pref_name": "2,3,4,5,6-PENTAFLUOROSTYRENE", "inchikey": "LVJZCPNIJXVIAT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H3F5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H,1H2", "smiles": "FC=1C(F)=C(F)C(C=C)=C(F)C1F"}, {"compound_id": 3208086, "pref_name": "2,2-DIMETHYLBUTYRYL CHLORIDE", "inchikey": "LDJUYMIFFNTKOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO/c1-4-6(2,3)5(7)8/h4H2,1-3H3", "smiles": "CCC(C)(C)C(Cl)=O"}, {"compound_id": 3215991, "pref_name": "ALCOHOLS, C12-14, PROPOXYLATED", "inchikey": "SOOBJWBRPWEOMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32O/c1-3-5-6-7-8-9-10-11-12-13-15-16-14-4-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCOCCC;CCCCCCCCCCCCOCC.CCCCCCCCCCCCOCCC"}, {"compound_id": 3203450, "pref_name": "9H-THIOXANTHEN-9-ONE, 2,4-DIETHYL-", "inchikey": "BTJPUDCSZVCXFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16OS/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)19-17/h5-10H,3-4H2,1-2H3", "smiles": "CCc1cc2c(sc3c(cccc3)c2=O)c(CC)c1"}, {"compound_id": 3210995, "pref_name": "(R)-6-(P-BROMOPHENYL)-2,3,5,6-TETRAHYDROIMIDAZO[2,1-B]THIAZOLE OXALATE", "inchikey": "ZULBIBHDIQCNIS-PPHPATTJSA-N", "inchi": "InChI=1/C11H11BrN2S.C2H2O4/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10;3-1(4)2(5)6/h1-4,10H,5-7H2;(H,3,4)(H,5,6)", "smiles": "OC(=O)C(=O)O.Brc1ccc(cc1)[C@@H]2CN3CCSC3=N2"}, {"compound_id": 2126718, "pref_name": "FILGOTINIB", "inchikey": "RIJLVEAXPNLDTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)", "smiles": "O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1"}, {"compound_id": 3453489, "pref_name": "2-((6-CHLOROPYRIDIN-3-YL)METHOXY)-N-(4-ISOPROPYLPHENYL)BENZAMIDE", "inchikey": "PXGPXNUREZMXFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN2O2/c1-15(2)17-8-10-18(11-9-17)25-22(26)19-5-3-4-6-20(19)27-14-16-7-12-21(23)24-13-16/h3-13,15H,14H2,1-2H3,(H,25,26)", "smiles": "CC(C)c1ccc(NC(=O)c2ccccc2OCc3ccc(Cl)nc3)cc1"}, {"compound_id": 3438339, "pref_name": "4-(5-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)ANILINE", "inchikey": "JBXVFAWUSIPQAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N5/c1-17-24(23-16-22(27-28-23)18-12-14-20(26)15-13-18)25(19-8-4-2-5-9-19)30(29-17)21-10-6-3-7-11-21/h2-15,23,28H,16,26H2,1H3", "smiles": "Cc1nn(c2ccccc2)c(c3ccccc3)c1C4CC(=NN4)c5ccc(N)cc5"}, {"compound_id": 3214282, "pref_name": "P-(TRIFLUOROMETHYL)BENZAMIDE", "inchikey": "WEJHBEDHLLBJFW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F3NO/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)", "smiles": "O=C(N)C1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3230844, "pref_name": "\u00df-METHYLPIPERAZINE-1-ETHANOL", "inchikey": "STSAIUCZKQGPNG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16N2O/c1-7(6-10)9-4-2-8-3-5-9/h7-8,10H,2-6H2,1H3", "smiles": "OCC(N1CCNCC1)C"}, {"compound_id": 3436239, "pref_name": "1,1'-(1,3-PHENYLENEBIS(OXY))BIS(METHYLENE)BIS(3H-BENZO[F]CHROMEN-3-ONE)", "inchikey": "SFBYWQHDYWQBAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H22O6/c35-31-16-23(33-27-10-3-1-6-21(27)12-14-29(33)39-31)19-37-25-8-5-9-26(18-25)38-20-24-17-32(36)40-30-15-13-22-7-2-4-11-28(22)34(24)30/h1-18H,19-20H2", "smiles": "O=C1Oc2ccc3ccccc3c2C(=C1)COc4cccc(OCC5=CC(=O)Oc6ccc7ccccc7c56)c4"}, {"compound_id": 3257305, "pref_name": "FURFURYL ISOPROPYL SULFIDE", "inchikey": "WCHRNAKORAINOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3", "smiles": "CC(C)SCc1ccco1"}, {"compound_id": 3447579, "pref_name": "(S,E)-ETHYL 2-CYANO-3-(1-PHENYLETHYLAMINO)-3-(2-(3,4,5-TRIMETHOXYBENZOYL)HYDRAZINYL)ACRYLATE", "inchikey": "PPIFSUXPNNTMQY-CYNURGJPSA-N", "inchi": "InChI=1S/C24H28N4O6/c1-6-34-24(30)18(14-25)22(26-15(2)16-10-8-7-9-11-16)27-28-23(29)17-12-19(31-3)21(33-5)20(13-17)32-4/h7-13,15,26-27H,6H2,1-5H3,(H,28,29)/b22-18+/t15-/m0/s1", "smiles": "CCOC(=O)\\C(=C(\\NNC(=O)c1cc(OC)c(OC)c(OC)c1)/N[C@@H](C)c2ccccc2)\\C#N"}, {"compound_id": 3448371, "pref_name": "N-PHENYL-4-(4-(3-(4-FLUOROPHENYL)-5-METHYLISOXAZOL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-THIOCARBOXAMIDE", "inchikey": "PIYBTWPHDDVRHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23FN4OS2/c1-16-22(23(29-31-16)17-7-9-19(26)10-8-17)21-15-33-24(28-21)18-11-13-30(14-12-18)25(32)27-20-5-3-2-4-6-20/h2-10,15,18H,11-14H2,1H3,(H,27,32)", "smiles": "Cc1onc(c2ccc(F)cc2)c1c3csc(n3)C4CCN(CC4)C(=S)Nc5ccccc5"}, {"compound_id": 3242794, "pref_name": "PYRINOLINE", "inchikey": "NCZXKYCNHGRFHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20N4O/c32-27(24-11-3-7-17-30-24,25-12-4-8-18-31-25)21-14-13-20(19-21)26(22-9-1-5-15-28-22)23-10-2-6-16-29-23/h1-19,32H", "smiles": "OC(C1=CC(C=C1)=C(c1ccccn1)c1ccccn1)(c1ccccn1)c1ccccn1"}, {"compound_id": 3244075, "pref_name": "PERFLUORO-3,6,9-TRIOXADECANOIC ACID", "inchikey": "GNQWOKPKDHCUSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HF13O5/c8-2(9,1(21)22)23-3(10,11)4(12,13)24-5(14,15)6(16,17)25-7(18,19)20/h(H,21,22)", "smiles": "OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F"}, {"compound_id": 3207124, "pref_name": "3,3,3-TRIFLUORO-1-PROPENE", "inchikey": "FDMFUZHCIRHGRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2", "smiles": "FC(F)(F)C=C"}, {"compound_id": 3441088, "pref_name": "5-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIMIDINE", "inchikey": "YPIYSOFZUVFMSN-RMKNXTFCSA-N", "inchi": "InChI=1S/C9H11N5O2/c15-14(16)6-9-12-1-2-13(9)5-8-3-10-7-11-4-8/h3-4,6-7,12H,1-2,5H2/b9-6+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2cncnc2"}, {"compound_id": 3454029, "pref_name": "5-CINNAMYL-3-(1-HYDROXYETHYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "PQSWIXUQAVBFIE-NSCBVSHOSA-N", "inchi": "InChI=1S/C15H15NO3/c1-10(17)13-14(18)12(16-15(13)19)9-5-8-11-6-3-2-4-7-11/h2-8,12,17H,9H2,1H3,(H,16,19)/b8-5+,13-10-", "smiles": "C\\C(=C/1\\C(=O)NC(C\\C=C\\c2ccccc2)C1=O)\\O"}, {"compound_id": 3218055, "pref_name": "BENZOIC ACID, 4-ETHOXY-", "inchikey": "SHSGDXCJYVZFTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)", "smiles": "CCOc1ccc(cc1)C(=O)O"}, {"compound_id": 3449898, "pref_name": "RAC-(E)-2-METHOXY-N-METHYL-2-(2-((1-(2,3,5-TRIMETHYLPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "MCYGTGUMALMMRZ-JJIBRWJFSA-N", "inchi": "InChI=1S/C22H28N2O3/c1-14-11-15(2)16(3)20(12-14)17(4)24-27-13-18-9-7-8-10-19(18)21(26-6)22(25)23-5/h7-12,21H,13H2,1-6H3,(H,23,25)/b24-17+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2cc(C)cc(C)c2C"}, {"compound_id": 3458383, "pref_name": "4-(4-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)-2H-1,3-THIAZET-2-YL)PHENOL", "inchikey": "AJXXHHMPMWUKID-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17F2N3OS/c24-17-7-4-8-18(25)21(17)20-13-19(14-5-2-1-3-6-14)27-28(20)23-26-22(30-23)15-9-11-16(29)12-10-15/h1-12,20,22,29H,13H2", "smiles": "Oc1ccc(cc1)C2SC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5"}, {"compound_id": 3209784, "pref_name": "TETRASODIUM 7-[[4-[[4-[(4-HYDROXYPHENYL)AZO]-2-METHYLPHENYL]AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONATE", "inchikey": "SLTSROQJIFQPTE-UHFFFAOYSA-J", "inchi": "InChI=1/C33H24N6O13S4.4Na/c1-18-12-20(35-34-19-2-5-22(40)6-3-19)4-9-29(18)37-39-30-10-11-31(26-15-23(53(41,42)43)7-8-25(26)30)38-36-21-13-27-28(32(14-21)55(47,48)49)16-24(54(44,45)46)17-33(27)56(50,51)52;;;;/h2-17,40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(N=NC4=CC=C(O)C=C4)C=C3C)=CC=C(N=NC=5C=C6C(C=C(C=C6S(=O)(=O)[O-])S(=O)(=O)[O-])=C(C5)S(=O)(=O)[O-])C2C1"}, {"compound_id": 3449585, "pref_name": "4-(3-CYANOHEXAN-3-YLCARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "RQDJGBKQQVIDBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N4O4S/c1-5-7-13(6-2,9-14)15-11(18)10-8-17(3)16-12(10)21-22(4,19)20/h8H,5-7H2,1-4H3,(H,15,18)", "smiles": "CCCC(CC)(NC(=O)c1cn(C)nc1OS(=O)(=O)C)C#N"}, {"compound_id": 3239536, "pref_name": "BUTYL ISOCYANATE", "inchikey": "HNHVTXYLRVGMHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3", "smiles": "CCCCN=C=O"}, {"compound_id": 3198690, "pref_name": "QUINOXALINE, 2,3-DIMETHYL-", "inchikey": "FKHNZQFCDGOQGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3", "smiles": "Cc1nc2ccccc2nc1C"}, {"compound_id": 3439496, "pref_name": "[4,5-DIHYDRO-5-(2,3,4-TRIMETHOXYPHENYL)-3-(NAPHTH-2-YL)-1H-PYRAZOL-1-YL]-ETHANONE", "inchikey": "BLBSYERJPHHXIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O4/c1-28-22-11-10-19(23(29-2)24(22)30-3)21-15-20(25-26(21)12-13-27)18-9-8-16-6-4-5-7-17(16)14-18/h4-11,13-14,21H,12,15H2,1-3H3", "smiles": "COc1ccc(C2CC(=NN2CC=O)c3ccc4ccccc4c3)c(OC)c1OC"}, {"compound_id": 3239502, "pref_name": "1-(2-(2-BUTOXYETHOXY)ETHOXY)3-(PERFLUOROOCTYL)PROPAN-2-OL", "inchikey": "RAGJTPVWQPJXKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23F17O4/c1-2-3-4-38-5-6-39-7-8-40-10-11(37)9-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h11,37H,2-10H2,1H3", "smiles": "CCCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3221898, "pref_name": "2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAEN-1-OL, 3,7,11,15,19,23,27,31,35-NONAMETHYL-, (2E,6E,10E,14E,18E,22E,26E,30E)-", "inchikey": "AFPLNGZPBSKHHQ-MEGGAXOGSA-N", "inchi": "InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO"}, {"compound_id": 3241179, "pref_name": "PIRLIMYCIN", "inchikey": "HBJOXQRURQPDEX-MHXMMLMNSA-N", "inchi": "InChI=1S/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1", "smiles": "CC[C@@H]1CCN[C@@H](C1)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl"}, {"compound_id": 3196690, "pref_name": "2-HYDROXYETHYL 2-ACRYLOYLOXYETHYL PHTHALATE", "inchikey": "OEURXIFGOPBMJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O7/c1-2-13(17)20-9-10-22-15(19)12-6-4-3-5-11(12)14(18)21-8-7-16/h2-6,16H,1,7-10H2", "smiles": "OCCOC(=O)c1c(cccc1)C(=O)OCCOC(=O)C=C"}, {"compound_id": 3195779, "pref_name": "TETRABROMODIPHENYL ETHER", "inchikey": "VIHUMJGEWQPWOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4O/c13-7-2-1-3-8(6-7)17-10-5-4-9(14)11(15)12(10)16/h1-6H", "smiles": "C1=CC(=CC(=C1)Br)OC2=C(C(=C(C=C2)Br)Br)Br"}, {"compound_id": 3210671, "pref_name": "DL-2-PHENYLBUTYRONITRILE", "inchikey": "IZPUPXNVRNBDSW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3", "smiles": "N#CC(C=1C=CC=CC1)CC"}, {"compound_id": 3445828, "pref_name": "N-[1-(PHENYL)ETHYLIDINE]-4-FLUOROBENZOHYDRAZIDE", "inchikey": "VTVFVDJSEJPGBQ-GZTJUZNOSA-N", "inchi": "InChI=1S/C15H13FN2O/c1-11(12-5-3-2-4-6-12)17-18-15(19)13-7-9-14(16)10-8-13/h2-10H,1H3,(H,18,19)/b17-11+", "smiles": "C\\C(=N/NC(=O)c1ccc(F)cc1)\\c2ccccc2"}, {"compound_id": 3236648, "pref_name": "2,2,6,6-TETRAMETHYL-1-NITROSO-4-PIPERIDONE", "inchikey": "PBOJDTWOZVDRPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2O2/c1-8(2)5-7(12)6-9(3,4)11(8)10-13/h5-6H2,1-4H3", "smiles": "CC1(C)CC(=O)CC(C)(C)N1N=O"}, {"compound_id": 3454146, "pref_name": "(R)-N2-SEC-BUTYL-N3-(5-CHLORO-2-METHYLPHENYL)-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "WXKKMQRZYQBAIF-LLVKDONJSA-N", "inchi": "InChI=1S/C19H23ClN4O2/c1-6-11(3)21-18(25)16-17(23-13(5)12(4)22-16)19(26)24-15-9-14(20)8-7-10(15)2/h7-9,11H,6H2,1-5H3,(H,21,25)(H,24,26)/t11-/m1/s1", "smiles": "CC[C@@H](C)NC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2C"}, {"compound_id": 3442425, "pref_name": "PR-D-DIBOA", "inchikey": "NVMCJZCNBYFLSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO4/c1-2-11(14)16-12-8-5-3-4-6-9(8)15-7-10(12)13/h3-6H,2,7H2,1H3", "smiles": "CCC(=O)ON1C(=O)COc2ccccc12"}, {"compound_id": 3245074, "pref_name": "ACETONITRILE, M-PHENYLENEDI-", "inchikey": "GRPFZJNUYXIVSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2", "smiles": "C1=CC(=CC(=C1)CC#N)CC#N"}, {"compound_id": 3199030, "pref_name": "(3,3-DIMETHOXY-2,2-DIMETHYLPROPYL)BENZENE", "inchikey": "ONRRGZQJJNDUPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-13(2,12(14-3)15-4)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3", "smiles": "COC(OC)C(C)(C)Cc1ccccc1"}, {"compound_id": 3227383, "pref_name": "OCTADECENOIC ACID", "inchikey": "LKOVPWSSZFDYPG-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)", "smiles": "O=C(O)C=CCCCCCCCCCCCCCCC"}, {"compound_id": 3209341, "pref_name": "PENTACHLORO(2,3-DIBROMOPROPOXY)BENZENE", "inchikey": "ICFSXGHJHAOHRV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H5Br2Cl5O/c10-1-3(11)2-17-9-7(15)5(13)4(12)6(14)8(9)16/h3H,1-2H2", "smiles": "ClC=1C(Cl)=C(Cl)C(OCC(Br)CBr)=C(Cl)C1Cl"}, {"compound_id": 3227240, "pref_name": "1-ETHOXY-2-METHOXYETHANE", "inchikey": "CAQYAZNFWDDMIT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O2/c1-3-7-5-4-6-2/h3-5H2,1-2H3", "smiles": "O(C)CCOCC"}, {"compound_id": 3454716, "pref_name": "5-(CHLOROMETHYL)-5-METHYL-2-(3-METHYL-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)THIAZOL-4(5H)-ONE", "inchikey": "QNJDNTPHPODBDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN2O2S/c1-9-7-19-11-6-4-3-5-10(11)17(9)13-16-12(18)14(2,8-15)20-13/h3-6,9H,7-8H2,1-2H3", "smiles": "CC1COc2ccccc2N1C3=NC(=O)C(C)(CCl)S3"}, {"compound_id": 3458134, "pref_name": "3,3'-(4-(4-FLUOROBENZYL)-6-(4-FLUOROPHENETHYL)-5-HYDROXY-2-OXODIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)DIBENZAMIDE", "inchikey": "HHKWKXOCHWLVQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H34F2N4O4/c36-28-12-7-22(8-13-28)11-16-30-32(42)31(19-23-9-14-29(37)15-10-23)41(21-25-4-2-6-27(18-25)34(39)44)35(45)40(30)20-24-3-1-5-26(17-24)33(38)43/h1-10,12-15,17-18,30-32,42H,11,16,19-21H2,(H2,38,43)(H2,39,44)", "smiles": "NC(=O)c1cccc(CN2C(CCc3ccc(F)cc3)C(O)C(Cc4ccc(F)cc4)N(Cc5cccc(c5)C(=O)N)C2=O)c1"}, {"compound_id": 3454021, "pref_name": "(R)-PROPYL 2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "AVUOBTHXXAYQGG-LLVKDONJSA-N", "inchi": "InChI=1S/C17H17Cl2NO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h4-7,9-11H,3,8H2,1-2H3/t11-/m1/s1", "smiles": "CCCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 3196685, "pref_name": "NONADECYLBENZENE", "inchikey": "SHWJJBRTHGGZBE-UHFFFAOYSA-N", "inchi": "InChI=1/C25H44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-23-20-18-21-24-25/h18,20-21,23-24H,2-17,19,22H2,1H3", "smiles": "C=1C=CC(=CC1)CCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3454468, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-FLUORO-3,3-DIMETHYLBUTANAMIDE", "inchikey": "WEKGQRDIZBUVBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19ClFNO/c1-9(10-5-7-11(15)8-6-10)17-13(18)12(16)14(2,3)4/h5-9,12H,1-4H3,(H,17,18)", "smiles": "CC(NC(=O)C(F)C(C)(C)C)c1ccc(Cl)cc1"}, {"compound_id": 3192891, "pref_name": "3-BUTYN-2-OL, 2-METHYL-4-(3-NITROPHENYL)-", "inchikey": "SFSQLOPNXVVBLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO3/c1-11(2,13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8,13H,1-2H3", "smiles": "CC(C)(O)C#Cc1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3455109, "pref_name": "N-BENZYL-2-METHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "SBDVQLULJVZEIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O/c1-18-14(12-8-5-9-13(12)17-18)15(19)16-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,16,19)", "smiles": "Cn1nc2CCCc2c1C(=O)NCc3ccccc3"}, {"compound_id": 3445952, "pref_name": "2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)-3-(4-NITROPHENYL)PROPANOIC ACID", "inchikey": "OULNIKZBAYUULR-WGLDCMSFSA-N", "inchi": "InChI=1S/C40H58N2O6/c1-35(2)18-20-40(24-33(44)41-29(34(45)46)22-25-8-10-26(11-9-25)42(47)48)21-19-38(6)27(28(40)23-35)12-13-31-37(5)16-15-32(43)36(3,4)30(37)14-17-39(31,38)7/h8-12,28-32,43H,13-24H2,1-7H3,(H,41,44)(H,45,46)/t28-,29?,30-,31+,32-,37-,38+,39+,40+/m0/s1", "smiles": "CC1(C)CC[C@]2(CC(=O)NC(Cc3ccc(cc3)[N+](=O)[O-])C(=O)O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]2C1"}, {"compound_id": 3453790, "pref_name": "ETHYL 2-((3,5-DICHLORO-4-(PROP-2-YNYL)PHENYLAMINO)METHYLENEAMINOOXY)ACETATE", "inchikey": "DFIXLLWLJWXLKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Cl2N2O3/c1-3-5-11-12(15)6-10(7-13(11)16)17-9-18-21-8-14(19)20-4-2/h1,6-7,9H,4-5,8H2,2H3,(H,17,18)", "smiles": "CCOC(=O)CO\\N=C\\Nc1cc(Cl)c(CC#C)c(Cl)c1"}, {"compound_id": 3230193, "pref_name": "2-METHYLPENT-3-EN-1-OIC ACID", "inchikey": "NFRJJFMXYKSRPK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c1-3-4-5(2)6(7)8/h3-5H,1-2H3,(H,7,8)", "smiles": "CC(C=CC)C(O)=O"}, {"compound_id": 3234310, "pref_name": "1,1'-(TETRADECYLIMINO)DIPROPAN-2-OL", "inchikey": "NMEWVFFBYQFTLK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21(17-19(2)22)18-20(3)23/h19-20,22-23H,4-18H2,1-3H3", "smiles": "OC(C)CN(CCCCCCCCCCCCCC)CC(O)C"}, {"compound_id": 3201511, "pref_name": "HEXADECANE, 1-ISOCYANATO-", "inchikey": "GFLXBRUGMACJLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCCCN=C=O"}, {"compound_id": 3221770, "pref_name": "2 , 2' , 4 , 4'-TETRAHYDROXYBENZIL", "inchikey": "NGWYJYHAFLMHNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O6/c15-7-1-3-9(11(17)5-7)13(19)14(20)10-4-2-8(16)6-12(10)18/h1-6,15-18H", "smiles": "Oc1ccc(c(O)c1)C(=O)C(=O)c2ccc(O)cc2O"}, {"compound_id": 3456013, "pref_name": "3-METHYL-4-NITROPHENYL METHYLCARBAMATE", "inchikey": "OBVRQWNVWBVISR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O4/c1-6-5-7(15-9(12)10-2)3-4-8(6)11(13)14/h3-5H,1-2H3,(H,10,12)", "smiles": "CNC(=O)Oc1ccc(c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3256277, "pref_name": "(PENTAFLUOROPHENYL)GLYCOLIC ACID", "inchikey": "GGQAKKRNFCXRFB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H3F5O3/c9-2-1(7(14)8(15)16)3(10)5(12)6(13)4(2)11/h7,14H,(H,15,16)", "smiles": "O=C(O)C(O)C=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3453176, "pref_name": "2-HYDROXY-1-NAPHTALDEHYDEBENZENESULFONYLHYDRAZONE", "inchikey": "JOBKRGVKGRWJAH-CPNJWEJPSA-N", "inchi": "InChI=1S/C18H16N2O3S/c1-20(24(22,23)15-8-3-2-4-9-15)19-13-17-16-10-6-5-7-14(16)11-12-18(17)21/h2-13,21H,1H3/b19-13+", "smiles": "CN(\\N=C\\c1c(O)ccc2ccccc12)S(=O)(=O)c3ccccc3"}, {"compound_id": 3249537, "pref_name": "HEXYL ACRYLATE", "inchikey": "LNMQRPPRQDGUDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3", "smiles": "CCCCCCOC(=O)C=C"}, {"compound_id": 3198214, "pref_name": "HEXA-1,5-DIENE-3,4-DIOL", "inchikey": "KUQWZSZYIQGTHT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c1-3-5(7)6(8)4-2/h3-8H,1-2H2", "smiles": "OC(C=C)C(O)C=C"}, {"compound_id": 3448620, "pref_name": "(R)-N-((2-(6-CHLOROPYRIDIN-2-YL)OXIRAN-2-YL)METHYL)-N-METHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-SULFONAMIDE", "inchikey": "VHETZTJVIFPRGX-IBGZPJMESA-N", "inchi": "InChI=1S/C19H21ClN2O3S/c1-22(12-19(13-25-19)17-7-4-8-18(20)21-17)26(23,24)16-10-9-14-5-2-3-6-15(14)11-16/h4,7-11H,2-3,5-6,12-13H2,1H3/t19-/m0/s1", "smiles": "CN(C[C@]1(CO1)c2cccc(Cl)n2)S(=O)(=O)c3ccc4CCCCc4c3"}, {"compound_id": 3244945, "pref_name": "N-ACETYL-L-ALPHA-ASPARTYL-L-GLUTAMIC ACID", "inchikey": "OPVPGKGADVGKTG-BQBZGAKWSA-N", "inchi": "InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1", "smiles": "CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O"}, {"compound_id": 3255406, "pref_name": "FLAMPROP-METHYL", "inchikey": "RBNIGDFIUWJJEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3", "smiles": "COC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1"}, {"compound_id": 3206183, "pref_name": "2-ANILINO-5-BROMOTEREPHTHALIC ACID", "inchikey": "XEXVUFBWMIYKRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrNO4/c15-11-6-10(14(19)20)12(7-9(11)13(17)18)16-8-4-2-1-3-5-8/h1-7,16H,(H,17,18)(H,19,20)", "smiles": "OC(=O)c1cc(Br)c(cc1Nc1ccccc1)C(=O)O"}, {"compound_id": 3453083, "pref_name": "2-HYDROXY-5-(2-(2-(O-TOLYLOXYMETHYL)PHENYL)THIAZOL-4-YL)BENZAMIDE", "inchikey": "JLKLPMQQXZMODQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2O3S/c1-15-6-2-5-9-22(15)29-13-17-7-3-4-8-18(17)24-26-20(14-30-24)16-10-11-21(27)19(12-16)23(25)28/h2-12,14,27H,13H2,1H3,(H2,25,28)", "smiles": "Cc1ccccc1OCc2ccccc2c3nc(cs3)c4ccc(O)c(c4)C(=O)N"}, {"compound_id": 3433142, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((3-ISOPROPYLISOXAZOL-5-YL)METHYLAMINO)-4-METHYLPENT-2-ENOATE", "inchikey": "WWRYZQVDOOCQFB-ICFOKQHNSA-N", "inchi": "InChI=1S/C18H27N3O4/c1-6-23-7-8-24-18(22)15(10-19)17(13(4)5)20-11-14-9-16(12(2)3)21-25-14/h9,12-13,20H,6-8,11H2,1-5H3/b17-15-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(c1)C(C)C)\\C(C)C)\\C#N"}, {"compound_id": 3219542, "pref_name": "N,N''-(METHYLENEDI-P-PHENYLENE)BIS[N'-(DODECYLPHENYL)UREA]", "inchikey": "COAZJVUJPNHHPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H72N4O2/c1-3-5-7-9-11-13-15-17-19-27-41-54(48-29-23-21-24-30-48)50(56)52-46-37-33-44(34-38-46)43-45-35-39-47(40-36-45)53-51(57)55(49-31-25-22-26-32-49)42-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-40H,3-20,27-28,41-43H2,1-2H3,(H,52,56)(H,53,57)", "smiles": "CCCCCCCCCCCCN(C(=O)Nc1ccc(Cc2ccc(NC(=O)N(CCCCCCCCCCCC)c3ccccc3)cc2)cc1)c4ccccc4"}, {"compound_id": 3235264, "pref_name": "DISODIUM 3-[[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]PHENOXY]SULPHONYL]BENZOATE", "inchikey": "ZVQOYLSDWMLQIW-UHFFFAOYSA-L", "inchi": "InChI=1/C27H18N2O10S2.2Na/c28-24-21(40(34,35)36)13-20(22-23(24)26(31)19-7-2-1-6-18(19)25(22)30)29-15-8-10-16(11-9-15)39-41(37,38)17-5-3-4-14(12-17)27(32)33;;/h1-13,29H,28H2,(H,32,33)(H,34,35,36);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC=CC(=C1)S(=O)(=O)OC2=CC=C(C=C2)NC=3C=C(C(N)=C4C(=O)C=5C=CC=CC5C(=O)C34)S(=O)(=O)[O-]"}, {"compound_id": 3458795, "pref_name": "3-(4-BROMO-2-FLUOROBENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "FMGZVBXRCAEIQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18BrFN4O2S2/c1-13(2)18-11-30-20(24-18)19-25-26-21(27(19)16-6-4-3-5-7-16)31(28,29)12-14-8-9-15(22)10-17(14)23/h3-11,13H,12H2,1-2H3", "smiles": "CC(C)c1csc(n1)c2nnc(n2c3ccccc3)S(=O)(=O)Cc4ccc(Br)cc4F"}, {"compound_id": 3252334, "pref_name": "BIS(METHYLCYCLOHEXYL) ADIPATE", "inchikey": "QNQFYZMDBGPUMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O4/c1-19(13-7-3-8-14-19)23-17(21)11-5-6-12-18(22)24-20(2)15-9-4-10-16-20/h3-16H2,1-2H3", "smiles": "CC1(CCCCC1)OC(=O)CCCCC(=O)OC1(C)CCCCC1"}, {"compound_id": 3223475, "pref_name": "ACETYLETHYLTETRAMETHYLTETRALIN", "inchikey": "KSEZPRJUTHMFGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O/c1-7-13-10-15-16(11-14(13)12(2)19)18(5,6)9-8-17(15,3)4/h10-11H,7-9H2,1-6H3", "smiles": "CCc1c(cc2c(c1)C(C)(C)CCC2(C)C)C(=O)C"}, {"compound_id": 3431851, "pref_name": "2-(4-AMINO-5-(4-HYDROXYPHENETHYL)-4H-1,2,4-TRIAZOL-3-YLTHIO)-1-(5-(BENZO[D][1,3]DIOXOL-5-YL)-3-(THIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHANONE ", "inchikey": "UDBHZLZVKCUBEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6O4S2/c27-31-24(10-5-16-3-7-18(33)8-4-16)28-29-26(31)38-14-25(34)32-20(13-19(30-32)23-2-1-11-37-23)17-6-9-21-22(12-17)36-15-35-21/h1-4,6-9,11-12,20,33H,5,10,13-15,27H2", "smiles": "Nn1c(CCc2ccc(O)cc2)nnc1SCC(=O)N3N=C(CC3c4ccc5OCOc5c4)c6cccs6"}, {"compound_id": 3203288, "pref_name": "3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPYL HEPTANOATE", "inchikey": "PBHMHFVAFKKQIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O5/c1-2-3-4-5-6-11(16)17-10-12(7-13,8-14)9-15/h13-15H,2-10H2,1H3", "smiles": "CCCCCCC(=O)OCC(CO)(CO)CO"}, {"compound_id": 3258342, "pref_name": "5-CHLORO-2-METHYLCYCLOHEXANECARBOXYLIC ACID", "inchikey": "RSDARHRNBUATQI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h5-7H,2-4H2,1H3,(H,10,11)", "smiles": "O=C(O)C1CC(Cl)CCC1C"}, {"compound_id": 3204452, "pref_name": "GLYCEROL PALMITATE", "inchikey": "BBNYCLAREVXOSG-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3", "smiles": "O=C(OC(CO)CO)CCCCCCCCCCCCCCC"}, {"compound_id": 3245086, "pref_name": "PROPYL DICHLORODITHIOPHOSPHATE", "inchikey": "LYNQYRBGWINIFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7Cl2PS2/c1-2-3-8-6(4,5)7/h2-3H2,1H3", "smiles": "S=P(Cl)(Cl)SCCC"}, {"compound_id": 3221982, "pref_name": "ACETYL TRIBUTYL CITRATE", "inchikey": "QZCLKYGREBVARF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3", "smiles": "CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C"}, {"compound_id": 3201600, "pref_name": "COROTOXIGENIN", "inchikey": "JNTNUSUPTSNMNJ-FORWYNSGSA-N", "inchi": "InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16-,17+,18?,19?,21+,22+,23-/m0/s1", "smiles": "C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1"}, {"compound_id": 3441310, "pref_name": "N-(2,5-DICHLOROPHENYLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "YOCMYJHQRXHVEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26Cl2N2O4S/c20-14-11-12-15(21)16(13-14)22-19(25)23-28(26,27)18-10-8-6-4-2-1-3-5-7-9-17(18)24/h11-13,18H,1-10H2,(H2,22,23,25)", "smiles": "Clc1ccc(Cl)c(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)c1"}, {"compound_id": 3450667, "pref_name": "1-CHLORO-3-(3-(TRIFLUOROMETHYL)PHENOXY)PROPAN-2-YL BENZYLCARBAMATE", "inchikey": "YGXHREHUIBMHNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClF3NO3/c19-10-16(26-17(24)23-11-13-5-2-1-3-6-13)12-25-15-8-4-7-14(9-15)18(20,21)22/h1-9,16H,10-12H2,(H,23,24)", "smiles": "FC(F)(F)c1cccc(OCC(CCl)OC(=O)NCc2ccccc2)c1"}, {"compound_id": 3253817, "pref_name": "1,1,2,3,4,4-HEXAFLUORO-1,2,3,4-TETRAKIS(HEPTAFLUOROPROPOXY)BUTANE", "inchikey": "SSSVHFOLCNGWKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16F34O4/c17-1(18,7(27,28)29)11(39,40)51-5(25,15(47,48)53-13(43,44)3(21,22)9(33,34)35)6(26,52-12(41,42)2(19,20)8(30,31)32)16(49,50)54-14(45,46)4(23,24)10(36,37)38", "smiles": "FC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3252295, "pref_name": "1-(P-CHLOROPHENYL)CYCLOPENTANEMETHANOL", "inchikey": "JPVGEFSYKNYYAU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15ClO/c13-11-5-3-10(4-6-11)12(9-14)7-1-2-8-12/h3-6,14H,1-2,7-9H2", "smiles": "ClC1=CC=C(C=C1)C2(CO)CCCC2"}, {"compound_id": 3219582, "pref_name": "1,4-BENZENEDICARBOXYLIC ACID, 2,5-DIBROMO-", "inchikey": "VUTICWRXMKBOSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Br2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14)", "smiles": "OC(=O)c1cc(Br)c(cc1Br)C(=O)O"}, {"compound_id": 3460633, "pref_name": "2-(5-NITRO-2,3-DIOXOINDOLIN-1-YL)PROPYL 4-(3,4-DICHLOROPHENYL)PIPERAZINE-1-CARBODITHIOATE", "inchikey": "HDYYDSZLWRUMJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl2N4O4S2/c23-17-4-2-14(13-18(17)24)25-7-9-26(10-8-25)22(33)34-11-1-6-27-19-5-3-15(28(31)32)12-16(19)20(29)21(27)30/h2-5,12-13H,1,6-11H2", "smiles": "[O-][N+](=O)c1ccc2N(CCCSC(=S)N3CCN(CC3)c4ccc(Cl)c(Cl)c4)C(=O)C(=O)c2c1"}, {"compound_id": 3244782, "pref_name": "BENZOYL CHLORIDE, 3,4-DICHLORO-", "inchikey": "VTXNOVCTHUBABW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl3O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H", "smiles": "ClC(=O)c1cc(Cl)c(Cl)cc1"}, {"compound_id": 3220036, "pref_name": "SODIUM 2-ETHYL-3-HYDROXYHEXYL SULPHATE", "inchikey": "ILQMPQOCAOYYHC-UHFFFAOYSA-M", "inchi": "InChI=1/C8H18O5S.Na/c1-3-5-8(9)7(4-2)6-13-14(10,11)12;/h7-9H,3-6H2,1-2H3,(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OCC(CC)C(O)CCC"}, {"compound_id": 3460623, "pref_name": "(E)-3-(2,6-DIMETHOXYPHENYL)-1-(1H-PYRROL-2-YL)PROP-2-EN-1-ONE", "inchikey": "PUNZDUDEXOCVDM-CMDGGOBGSA-N", "inchi": "InChI=1S/C15H15NO3/c1-18-14-6-3-7-15(19-2)11(14)8-9-13(17)12-5-4-10-16-12/h3-10,16H,1-2H3/b9-8+", "smiles": "COc1cccc(OC)c1\\C=C\\C(=O)c2ccc[nH]2"}, {"compound_id": 3255062, "pref_name": "2-AMINO-4-SEC-BUTYLPHENOL", "inchikey": "XKJRYOAGNVYYIU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO/c1-3-7(2)8-4-5-10(12)9(11)6-8/h4-7,12H,3,11H2,1-2H3", "smiles": "OC1=CC=C(C=C1N)C(C)CC"}, {"compound_id": 3234256, "pref_name": "ETHYL (2-METHOXYPHENYL)ACETATE", "inchikey": "KUYZGEJNMWFBSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-3-14-11(12)8-9-6-4-5-7-10(9)13-2/h4-7H,3,8H2,1-2H3", "smiles": "CCOC(=O)Cc1c(OC)cccc1"}, {"compound_id": 3222500, "pref_name": "FOSCAN", "inchikey": "LYPFDBRUNKHDGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2", "smiles": "Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc(n4)c(-c4cccc(O)c4)c4ccc2[nH]4)CC3)c1"}, {"compound_id": 3441706, "pref_name": "CIS-N-CYCLOHEXYL-4-METHYL-5-(PYRIDIN-2-YL)-2-THIOXOOXAZOLIDINE-3-CARBOXAMIDE", "inchikey": "YYQOOBUKOKFEHA-BXUZGUMPSA-N", "inchi": "InChI=1S/C16H21N3O2S/c1-11-14(13-9-5-6-10-17-13)21-16(22)19(11)15(20)18-12-7-3-2-4-8-12/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,18,20)/t11-,14-/m1/s1", "smiles": "C[C@@H]1[C@@H](OC(=S)N1C(=O)NC2CCCCC2)c3ccccn3"}, {"compound_id": 3233743, "pref_name": "1-DIMETHOXYMETHYL-2-NITRO-BENZENE", "inchikey": "OAPZTGKQZKPVPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4/c1-13-9(14-2)7-5-3-4-6-8(7)10(11)12/h3-6,9H,1-2H3", "smiles": "COC(c1ccccc1[N+](=O)[O-])OC"}, {"compound_id": 3195361, "pref_name": "TAXINE II", "inchikey": "UJARNTWLSVMUJF-HHNKTFFCSA-N", "smiles": "CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C"}, {"compound_id": 3255072, "pref_name": "(3R,3AR,6R,6AR)-6-[(4-{[4-(ACRYLOYLOXY)BENZOYL]OXY}-3-METHOXYBENZOYL)OXY]HEXAHYDROFURO[3,2-B]FURAN-3-YL 4-{[4-(ACRYLOYLOXY)BENZOYL]OXY}-3-METHOXYBENZOATE", "inchikey": "RCXJSWHFNRJVJP-MYZQXJPJSA-N", "inchi": "InChI=1S/C42H34O16/c1-5-35(43)53-27-13-7-23(8-14-27)39(45)55-29-17-11-25(19-31(29)49-3)41(47)57-33-21-51-38-34(22-52-37(33)38)58-42(48)26-12-18-30(32(20-26)50-4)56-40(46)24-9-15-28(16-10-24)54-36(44)6-2/h5-20,33-34,37-38H,1-2,21-22H2,3-4H3/t33-,34-,37-,38-/m1/s1", "smiles": "COc1cc(ccc1OC(=O)c1ccc(OC(=O)C=C)cc1)C(=O)O[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)OC(=O)c1ccc(OC(=O)c2ccc(OC(=O)C=C)cc2)c(OC)c1"}, {"compound_id": 3234990, "pref_name": "[D-ASP\u00b3]MC\u2010MR", "inchikey": "SAOKRPLOVXDUIY-QTDAUVDESA-N", "inchi": "InChI=1S/C47H70N10O12S/c1-26(23-27(2)37(69-7)24-31-13-10-9-11-14-31)16-17-32-28(3)40(60)55-35(45(65)66)18-19-39(59)57(6)30(5)42(62)51-29(4)41(61)54-34(20-22-70-8)44(64)56-36(46(67)68)25-38(58)52-33(43(63)53-32)15-12-21-50-47(48)49/h9-11,13-14,16-17,23,27-29,32-37H,5,12,15,18-22,24-25H2,1-4,6-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3456815, "pref_name": "2-METHOXY-5-(1-PHENYL-ETHYL)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "YONFVPGTVRSWCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16NO2PS/c1-9(10-6-4-3-5-7-10)11-8-12-15(16,13-2)14-11/h3-7,9,11H,8H2,1-2H3,(H,12,16)", "smiles": "COP1(=S)NCC(O1)C(C)c2ccccc2"}, {"compound_id": 3247508, "pref_name": "[2-[[4-[(2-CYANO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]ETHYLAMINO]ETHYL]TRIMETHYLAMMONIUM METHYL SULPHATE", "inchikey": "KNMMFJAVSJCXHY-UHFFFAOYSA-M", "inchi": "InChI=1/C21H27N6O2.CH4O4S/c1-6-25(11-12-27(3,4)5)18-7-9-20(16(2)13-18)23-24-21-10-8-19(26(28)29)14-17(21)15-22;1-5-6(2,3)4/h7-10,13-14H,6,11-12H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "N#CC1=CC(=CC=C1N=NC2=CC=C(C=C2C)N(CC)CC[N+](C)(C)C)[N+](=O)[O-].O=S(=O)([O-])OC"}, {"compound_id": 3202776, "pref_name": "1-ETHYL-2-[3-(1-ETHYLNAPHTHO[1,2-D]THIAZOL-2(1H)-YLIDENE)-1-PROPENYL]NAPHTHO[1,2-D]THIAZOLIUM IODIDE", "inchikey": "FMJJHXXHXVIAON-UHFFFAOYSA-M", "inchi": "InChI=1/C29H25N2S2.HI/c1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].S1C=2C=CC=3C=CC=CC3C2N(C1=CC=CC=4SC5=CC=C6C=CC=CC6=C5[N+]4CC)CC"}, {"compound_id": 3435226, "pref_name": "N5-(4-CHLORO-2-(CYCLOPROPYLCARBAMOYL)-6-METHYLPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-N3-METHYL-1H-PYRAZOLE-3,5-DICARBOXAMIDE", "inchikey": "IGLIEQFREXVBRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl2N6O3/c1-11-8-12(23)9-14(20(31)27-13-5-6-13)18(11)28-22(33)17-10-16(21(32)25-2)29-30(17)19-15(24)4-3-7-26-19/h3-4,7-10,13H,5-6H2,1-2H3,(H,25,32)(H,27,31)(H,28,33)", "smiles": "CNC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC3CC3)n(n1)c4ncccc4Cl"}, {"compound_id": 3245588, "pref_name": "5-[2-[2-(2-HYDROXYPHENOXY)ETHYLAMINO]PROPYL]-2-METHOXYBENZENESULFONAMIDE", "inchikey": "CIJUMNQLYUKWIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O5S/c1-13(20-9-10-25-16-6-4-3-5-15(16)21)11-14-7-8-17(24-2)18(12-14)26(19,22)23/h3-8,12-13,20-21H,9-11H2,1-2H3,(H2,19,22,23)", "smiles": "CC(Cc1ccc(c(c1)S(=O)(=O)N)OC)NCCOc1ccccc1O"}, {"compound_id": 3238858, "pref_name": "7,8-DIMETHOXYOCT-1-ENE", "inchikey": "NAOGXLWCFLVHSB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-4-5-6-7-8-10(12-3)9-11-2/h4,10H,1,5-9H2,2-3H3", "smiles": "O(C)CC(OC)CCCCC=C"}, {"compound_id": 3206909, "pref_name": "STACHYBOCIN C", "inchikey": "GBUQOBUNFQDAQG-CRDDFVEESA-N", "inchi": "InChI=1S/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-36(56)20-29-33(42(30)64-51)25-54(45(29)61)34(46(62)63)11-9-10-18-53-24-32-28(44(53)60)19-35(55)31-22-52(65-41(31)32)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)/t26-,27-,34+,37-,38?,39?,40-,43-,49+,50+,51-,52-/m1/s1", "smiles": "C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)[C@@H](CCCCN6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)C(=O)O)O)(CC[C@H](C2(C)C)O)C"}, {"compound_id": 3248674, "pref_name": "2-THIOPHENEMETHYLAMINE", "inchikey": "FKKJJPMGAWGYPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NS/c6-4-5-2-1-3-7-5/h1-3H,4,6H2", "smiles": "[NH3+]Cc1cccs1"}, {"compound_id": 3445946, "pref_name": "2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)-3-(1H-INDEN-3-YL)PROPANOIC ACID", "inchikey": "QLFNUGWFIFJKEF-KYPZWJCESA-N", "inchi": "InChI=1S/C43H61NO4/c1-38(2)20-22-43(26-36(46)44-32(37(47)48)24-28-13-12-27-10-8-9-11-29(27)28)23-21-41(6)30(31(43)25-38)14-15-34-40(5)18-17-35(45)39(3,4)33(40)16-19-42(34,41)7/h8-11,13-14,31-35,45H,12,15-26H2,1-7H3,(H,44,46)(H,47,48)/t31-,32?,33-,34+,35-,40-,41+,42+,43+/m0/s1", "smiles": "CC1(C)CC[C@]2(CC(=O)NC(CC3=CCc4ccccc34)C(=O)O)CC[C@]5(C)C(=CC[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7CC[C@@]56C)[C@@H]2C1"}, {"compound_id": 3213458, "pref_name": "4-CHLOROHEXA-2,4-DIENOIC ACID", "inchikey": "FBHZRIIRIRXHEM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7ClO2/c1-2-5(7)3-4-6(8)9/h2-4H,1H3,(H,8,9)", "smiles": "O=C(O)C=CC(Cl)=CC"}, {"compound_id": 2319201, "pref_name": "IOXAGLIC ACID", "inchikey": "TYYBFXNZMFNZJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)", "smiles": "CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I"}, {"compound_id": 3234441, "pref_name": "BIS(2-HYDROXYPROPYL) METHYLENESUCCINATE", "inchikey": "QOLRMRIVONNWSS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O6/c1-7(11(15)17-6-9(3)13)4-10(14)16-5-8(2)12/h8-9,12-13H,1,4-6H2,2-3H3", "smiles": "O=C(OCC(O)C)C(=C)CC(=O)OCC(O)C"}, {"compound_id": 3123053, "pref_name": "SLC-391", "inchikey": "JYVSYFGHYFXYBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N7O/c20-18-16(19-25-24-17(27-19)7-12-1-2-12)8-13(9-22-18)14-10-23-26(11-14)15-3-5-21-6-4-15/h8-12,15,21H,1-7H2,(H2,20,22)", "smiles": "Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nnc(CC2CC2)o1"}, {"compound_id": 2322084, "pref_name": "MK-8033", "inchikey": "VMJFTOSOFDEKTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3", "smiles": "Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1"}, {"compound_id": 3426773, "pref_name": "ENGLITAZONE", "inchikey": "MVDXXGIBARMXSA-PYUWXLGESA-N", "inchi": "InChI=1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)/t16-,18?/m1/s1", "smiles": "O=C1NC(=O)C(Cc2ccc3O[C@@H](Cc4ccccc4)CCc3c2)S1"}, {"compound_id": 3437230, "pref_name": "2-(2-(1H-INDOL-3-YL)ETHYLAMINO)-4-(4-CHLOROPHENYL)-4-OXOBUTANOIC ACID", "inchikey": "KMAQRALRIVBLLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN2O3/c21-15-7-5-13(6-8-15)19(24)11-18(20(25)26)22-10-9-14-12-23-17-4-2-1-3-16(14)17/h1-8,12,18,22-23H,9-11H2,(H,25,26)", "smiles": "OC(=O)C(CC(=O)c1ccc(Cl)cc1)NCCc2c[nH]c3ccccc23"}, {"compound_id": 3434189, "pref_name": "4-CHLORO-5-((5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)THIOMETHYL)-3-METHYL-1-(2,2,2-TRIFLUOROETHYL)-1H-PYRAZOLE", "inchikey": "MGVRNYBOWBZRGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClF3N3OS/c1-7-10(13)8(19(17-7)6-12(14,15)16)5-21-9-4-11(2,3)20-18-9/h4-6H2,1-3H3", "smiles": "Cc1nn(CC(F)(F)F)c(CSC2=NOC(C)(C)C2)c1Cl"}, {"compound_id": 3237309, "pref_name": "4-(O-TOLYLAZO)-M-TOLUIDINE", "inchikey": "KDDUERRSHIDEPP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15N3/c1-10-5-3-4-6-13(10)16-17-14-8-7-12(15)9-11(14)2/h3-9H,15H2,1-2H3", "smiles": "N(=NC1=CC=C(N)C=C1C)C=2C=CC=CC2C"}, {"compound_id": 3259107, "pref_name": "DECANE, 2,6,7-TRIMETHYL-", "inchikey": "OBRONVGOGGDKLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28/c1-6-8-12(4)13(5)10-7-9-11(2)3/h11-13H,6-10H2,1-5H3", "smiles": "CCCC(C)C(C)CCCC(C)C"}, {"compound_id": 3432636, "pref_name": "THIFENSULFURON-METHYL", "inchikey": "AHTPATJNIAFOLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)", "smiles": "COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2"}, {"compound_id": 3230050, "pref_name": "NEOXANTHIN", "inchikey": "PGYAYSRVSAJXTE-CLONMANBSA-N", "inchi": "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1", "smiles": "CC(=C/C=C/C=C(C)/C=C/C=C(C)[CH]=[C]=[C]1C(C)(C)C[C@H](O)C[C@@]1(C)O)C=CC=C(C)C=C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C"}, {"compound_id": 3199850, "pref_name": "EMETINE", "inchikey": "AUVVAXYIELKVAI-CKBKHPSWSA-N", "inchi": "InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1", "smiles": "CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc12"}, {"compound_id": 3230095, "pref_name": "YARVITAN", "inchikey": "HQSRVYUCBOCBLY-XOOFNSLWSA-N", "inchi": "InChI=1S/C36H41ClN8O4S/c1-4-26(2)45-35(46)44(25-39-45)31-11-9-29(10-12-31)42-17-19-43(20-18-42)30-13-15-32(16-14-30)47-21-33-22-48-36(49-33,27-5-7-28(37)8-6-27)23-50-34-40-38-24-41(34)3/h5-16,24-26,33H,4,17-23H2,1-3H3/t26-,33-,36-/m1/s1", "smiles": "CC[C@@H](C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@](CSc6nncn6C)(O5)c7ccc(Cl)cc7)cc4"}, {"compound_id": 3429518, "pref_name": "[(1S)-5-(3-{4-[5-(DIMETHYLCARBAMOYL)-4-METHYL-1,3-THIAZOL-2-YL]-2-PROPYLPHENOXY}PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "BOIFMTPHEQFLJE-NRFANRHFSA-N", "inchi": "InChI=1S/C30H36N2O5S/c1-5-7-22-16-23(29-31-19(2)28(38-29)30(35)32(3)4)10-13-26(22)37-15-6-14-36-24-11-12-25-20(17-24)8-9-21(25)18-27(33)34/h10-13,16-17,21H,5-9,14-15,18H2,1-4H3,(H,33,34)/t21-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(C)c(s4)C(=O)N(C)C"}, {"compound_id": 3250988, "pref_name": "N6-OLEOYL-L-LYSINE", "inchikey": "QYANHRRURYBYLY-DYYZXQNHSA-N", "inchi": "InChI=1/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-21-18-17-19-22(25)24(28)29/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29)", "smiles": "O=C(NCCCCC(N)C(=O)O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3215603, "pref_name": "2-BUTYL-6-KETO-1,4-DIOXANE", "inchikey": "XTCQDNHLNWLJMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-2-3-4-7-5-10-6-8(9)11-7/h7H,2-6H2,1H3", "smiles": "CCCCC1COCC(=O)O1"}, {"compound_id": 3211547, "pref_name": "EUROPINE", "inchikey": "ZNEMYFCJOCCUJN-VFFTVRQLSA-N", "inchi": "InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12-,13+,16-/m0/s1", "smiles": "C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)(C(C)(C)O)O)OC"}, {"compound_id": 3228001, "pref_name": "TRIMETHYLADIPIC ANHYDRIDE", "inchikey": "GPTAHQHEAYOHBF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O7/c1-11(7-9-13(19)20)17(3,4)15(23)25-16(24)18(5,6)12(2)8-10-14(21)22/h11-12H,7-10H2,1-6H3,(H,19,20)(H,21,22)", "smiles": "O=C(O)CCC(C)C(C(=O)OC(=O)C(C)(C)C(C)CCC(=O)O)(C)C"}, {"compound_id": 3217170, "pref_name": "CARFENTRAZONE", "inchikey": "YHKBGVDUSSWOAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23)", "smiles": "Cc1nn(-c2cc(CC(Cl)C(O)=O)c(Cl)cc2F)c(=O)n1C(F)F"}, {"compound_id": 3213337, "pref_name": "C11, 6 EO CARBOXYMETHYLATED ACID", "inchikey": "ZSBMOZKLAJFTSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46O8/c1-2-3-4-5-6-7-8-9-10-11-26-12-13-27-14-15-28-16-17-29-18-19-30-20-21-31-22-23(24)25/h2-22H2,1H3,(H,24,25)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCCCCCCCCCC"}, {"compound_id": 2319022, "pref_name": "IPRONIAZID", "inchikey": "NYMGNSNKLVNMIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)", "smiles": "CC(C)NNC(=O)c1ccncc1"}, {"compound_id": 3436357, "pref_name": "3-(1,3-DIMETHYL-2,4,6-PYRIMIDINETRIONE-5-YL)-5-(6-METHYL-4-OXO-4H-1-BENZOPYRAN-3-YL)PYRAZOLINE", "inchikey": "IEKLMNAENHPXET-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O5/c1-9-4-5-14-10(6-9)16(24)11(8-28-14)12-7-13(21-20-12)15-17(25)22(2)19(27)23(3)18(15)26/h4-6,8,12,15,20H,7H2,1-3H3", "smiles": "CN1C(=O)C(C(=O)N(C)C1=O)C2=NNC(C2)C3=COc4ccc(C)cc4C3=O"}, {"compound_id": 3212282, "pref_name": "(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHANOL", "inchikey": "OBENDWOJIFFDLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O/c1-5-3-6(2)8(4-9)7-5/h3,9H,4H2,1-2H3", "smiles": "Cc1cc(C)n(CO)n1"}, {"compound_id": 3430579, "pref_name": "3-(5-(4-METHOXYPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-STYRYLQUINAZOLIN-4(3H)-ONE", "inchikey": "UEWXVYIRZGDCHQ-LFIBNONCSA-N", "inchi": "InChI=1S/C25H18N4O2S/c1-31-19-14-12-18(13-15-19)23-27-28-25(32-23)29-22(16-11-17-7-3-2-4-8-17)26-21-10-6-5-9-20(21)24(29)30/h2-16H,1H3/b16-11+", "smiles": "COc1ccc(cc1)c2nnc(s2)N3C(=Nc4ccccc4C3=O)\\C=C\\c5ccccc5"}, {"compound_id": 3238954, "pref_name": "2,6-BIS(M-NITROBENZYLIDENE)CYCLOHEXAN-1-ONE", "inchikey": "YXADDWKSFJIQJN-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16N2O5/c23-20-16(10-14-4-1-8-18(12-14)21(24)25)6-3-7-17(20)11-15-5-2-9-19(13-15)22(26)27/h1-2,4-5,8-13H,3,6-7H2", "smiles": "O=C1C(=CC2=CC=CC(=C2)[N+](=O)[O-])CCCC1=CC3=CC=CC(=C3)[N+](=O)[O-]"}, {"compound_id": 3262453, "pref_name": "APTAZAPINE", "inchikey": "MNHDDERDSNZCCK-INIZCTEOSA-N", "inchi": "InChI=1S/C16H19N3/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17/h2-8,16H,9-12H2,1H3/t16-/m0/s1", "smiles": "CN1CCN2c3ccccc3Cn3cccc3[C@@H]2C1"}, {"compound_id": 3250749, "pref_name": "SODIUM 4-[[4,6-BIS[(3-HYDROXYPROPYL)AMINO]-2-PHENYL-5-PYRIMIDYL]AZO]-2,5-DICHLOROBENZENESULPHONATE", "inchikey": "GRASGOFRRMSLER-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24Cl2N6O5S/c23-15-13-18(36(33,34)35)16(24)12-17(15)29-30-19-21(25-8-4-10-31)27-20(14-6-2-1-3-7-14)28-22(19)26-9-5-11-32/h1-3,6-7,12-13,31-32H,4-5,8-11H2,(H,33,34,35)(H2,25,26,27,28)", "smiles": "[Na+].OCCCNc1nc(nc(NCCCO)c1N=Nc2cc(Cl)c(cc2Cl)[S]([O-])(=O)=O)c3ccccc3"}, {"compound_id": 3198907, "pref_name": "BENZENAMINE, 4,4'-[(9-BUTYL-9H-CARBAZOL-3-YL)METHYLENE]BIS[N-METHYL-N-PHENYL-", "inchikey": "UMAFXEHJBLLIRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H41N3/c1-4-5-30-46-41-19-13-12-18-39(41)40-31-34(24-29-42(40)46)43(32-20-25-37(26-21-32)44(2)35-14-8-6-9-15-35)33-22-27-38(28-23-33)45(3)36-16-10-7-11-17-36/h6-29,31,43H,4-5,30H2,1-3H3", "smiles": "CCCCn1c2c(cccc2)c2c1ccc(c2)C(c1ccc(cc1)N(C)c1ccccc1)c1ccc(cc1)N(C)c1ccccc1"}, {"compound_id": 3214683, "pref_name": "1-ETHYNYL-2-(1-METHYLPROPYL)CYCLOHEXAN-1-OL", "inchikey": "NETONJQRBNZZHO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O/c1-4-10(3)11-8-6-7-9-12(11,13)5-2/h2,10-11,13H,4,6-9H2,1,3H3", "smiles": "C#CC1(O)CCCCC1C(C)CC"}, {"compound_id": 3195589, "pref_name": "3-(N-BENZYL-N-METHYLAMINO)PROPANE-1,2-DIOL", "inchikey": "HGPHYOVGIFFHJB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17NO2/c1-12(8-11(14)9-13)7-10-5-3-2-4-6-10/h2-6,11,13-14H,7-9H2,1H3", "smiles": "OCC(O)CN(C)CC=1C=CC=CC1"}, {"compound_id": 3199780, "pref_name": "6-HYDROXYCHLORZOXAZONE", "inchikey": "AGLXDWOTVQZHIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)", "smiles": "c1c(c(cc2c1nc(O)o2)O)Cl"}, {"compound_id": 3251997, "pref_name": "SODIUM 1-PROPYL 9(OR 10)-SULPHONATOOCTADECANOATE", "inchikey": "QBXNSSYWIGRYHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O5S/c1-3-5-6-7-8-10-13-16-20(27(23,24)25)17-14-11-9-12-15-18-21(22)26-19-4-2/h20H,3-19H2,1-2H3,(H,23,24,25)", "smiles": "[Na+].CCCCCCCCCC(CCCCCCCC(=O)OCCC)[S]([O-])(=O)=O"}, {"compound_id": 3229628, "pref_name": "BENZOIC ACID, 5-AMINO-2-CHLORO-4-SULFO-", "inchikey": "JGSAMPZLJLDOKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO5S/c8-4-2-6(15(12,13)14)5(9)1-3(4)7(10)11/h1-2H,9H2,(H,10,11)(H,12,13,14)", "smiles": "Nc1cc(C(=O)O)c(Cl)cc1S(=O)(=O)O"}, {"compound_id": 3248063, "pref_name": "BENZOIC ACID, 3-(DIMETHYLAMINO)-", "inchikey": "NEGFNJRAUMCZMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)", "smiles": "CN(C)c1cccc(c1)C(=O)O"}, {"compound_id": 3451877, "pref_name": "3,3'-(4,4'-OXYBIS(4,1-PHENYLENE)BIS(AZAN-1-YL-1-YLIDENE))BIS(5-FLUOROINDOLIN-2-ONE)", "inchikey": "MLOBIPFVUDCLGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16F2N4O3/c29-15-1-11-23-21(13-15)25(27(35)33-23)31-17-3-7-19(8-4-17)37-20-9-5-18(6-10-20)32-26-22-14-16(30)2-12-24(22)34-28(26)36/h1-14H,(H,31,33,35)(H,32,34,36)", "smiles": "Fc1ccc2NC(=O)\\C(=N/c3ccc(Oc4ccc(cc4)\\N=C\\5/C(=O)Nc6ccc(F)cc56)cc3)\\c2c1"}, {"compound_id": 3459531, "pref_name": "3-(5-CHLORO-1H-INDOL-3-YL)-N-(3-(5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL)PROPYL)PROPANAMIDE", "inchikey": "CFSQVYCJRXCSHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClF3N3O2/c24-16-4-6-20-18(10-16)15(13-30-20)3-8-22(31)28-9-1-2-14-12-29-21-7-5-17(11-19(14)21)32-23(25,26)27/h4-7,10-13,29-30H,1-3,8-9H2,(H,28,31)", "smiles": "FC(F)(F)Oc1ccc2[nH]cc(CCCNC(=O)CCc3c[nH]c4ccc(Cl)cc34)c2c1"}, {"compound_id": 3205460, "pref_name": "2-(4-ETHOXY-1-NAPHTHYL)-4,6-BIS-(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "NLNVSTLNDJGLTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl6N3O/c1-2-27-12-8-7-11(9-5-3-4-6-10(9)12)13-24-14(16(18,19)20)26-15(25-13)17(21,22)23/h3-8H,2H2,1H3", "smiles": "CCOc1ccc(c2nc(nc(n2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c2c1cccc2"}, {"compound_id": 3258191, "pref_name": "1,4:3,6-DIANHYDRO-D-GLUCITOL DISTEARATE", "inchikey": "DBYUDQKISNUIGB-FOGKZQIUSA-N", "inchi": "InChI=1/C42H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)47-37-35-45-42-38(36-46-41(37)42)48-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3", "smiles": "O=C(OC1COC2C(OC(=O)CCCCCCCCCCCCCCCCC)COC12)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3233055, "pref_name": "N-(5-METHOXY-2-METHYL-4-((PHENYLSULPHONYL)AMINO)PHENYL)BENZAMIDE", "inchikey": "OYMWMKWXGMRPEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O4S/c1-15-13-19(23-28(25,26)17-11-7-4-8-12-17)20(27-2)14-18(15)22-21(24)16-9-5-3-6-10-16/h3-14,23H,1-2H3,(H,22,24)", "smiles": "COc1cc(NC(=O)c2ccccc2)c(C)cc1NS(=O)(=O)c1ccccc1"}, {"compound_id": 3443397, "pref_name": "4-(2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,4,7,8-TETRAHYDROQUINAZOLINE-2,5(1H,6H)-DIONE", "inchikey": "DWKKHODVJZSMQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O3/c21-13-7-3-6-12-14(13)15(20-17(23)19-12)10-8-9-4-1-2-5-11(9)18-16(10)22/h1-2,4-5,8,15H,3,6-7H2,(H,18,22)(H2,19,20,23)", "smiles": "O=C1NC(C2=Cc3ccccc3NC2=O)C4=C(CCCC4=O)N1"}, {"compound_id": 3247826, "pref_name": "4-((4-AMINOCYCLOHEXYL)METHYL)-O-TOLUIDINE", "inchikey": "VBNMFUUHIPHYTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2/c1-10-8-12(4-7-14(10)16)9-11-2-5-13(15)6-3-11/h4,7-8,11,13H,2-3,5-6,9,15-16H2,1H3/t11-,13+", "smiles": "Cc1c(N)ccc(CC2CCC(N)CC2)c1"}, {"compound_id": 2124436, "pref_name": "LAPATINIB DITOSYLATE", "inchikey": "XNRVGTHNYCNCFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26ClFN4O4S.2C7H8O3S.H2O/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;2*1-6-2-4-7(5-3-6)11(8,9)10;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*2-5H,1H3,(H,8,9,10);1H2", "smiles": "CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O"}, {"compound_id": 3443756, "pref_name": "(+)-(S)-2-(2,3-DICHLOROPHENOXY)-N-METHYL-1-PHENYLETHANAMINE OXALATE", "inchikey": "YDHTUUUEZQVHJR-BTQNPOSSSA-N", "inchi": "InChI=1S/C15H15Cl2NO.C2H2O4/c1-18-13(11-6-3-2-4-7-11)10-19-14-9-5-8-12(16)15(14)17;3-1(4)2(5)6/h2-9,13,18H,10H2,1H3;(H,3,4)(H,5,6)/t13-;/m1./s1", "smiles": "CN[C@H](COc1cccc(Cl)c1Cl)c2ccccc2.OC(=O)C(=O)O"}, {"compound_id": 3429144, "pref_name": "3-(1H-INDOL-3-YL)-4-(3-ISOPROPYL-PHENYLAMINO)-PYRROLE-2,5-DIONE ", "inchikey": "RLWWZIIPVNAUAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O2/c1-12(2)13-6-5-7-14(10-13)23-19-18(20(25)24-21(19)26)16-11-22-17-9-4-3-8-15(16)17/h3-12,22H,1-2H3,(H2,23,24,25,26)", "smiles": "CC(C)c1cccc(NC2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c1"}, {"compound_id": 2122909, "pref_name": "ALENDRONATE SODIUM", "inchikey": "CAKRAHQRJGUPIG-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H13NO7P2.Na/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);/q;+1/p-1", "smiles": "NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]"}, {"compound_id": 2321947, "pref_name": "EDOTREOTIDE", "inchikey": "RZHKDBRREKOZEW-AAXZNHDCSA-N", "inchi": "InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+/m1/s1", "smiles": "C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O"}, {"compound_id": 3250099, "pref_name": "6BETA,7BETA", "inchikey": "GWUFXQIQXPASJU-UDXXJPDYSA-N", "inchi": "InChI=1S/C21H30O3/c1-19-5-4-14-16(17(19)11-7-12(11)18(19)23)13-8-15(13)21(24)9-10(22)3-6-20(14,21)2/h10-17,22,24H,3-9H2,1-2H3/t10-,11+,12-,13?,14-,15?,16+,17-,19-,20+,21+/m0/s1", "smiles": "CC12CCC3C(C4CC4C4(O)CC(O)CCC34C)C1C1CC1C2=O"}, {"compound_id": 3240517, "pref_name": "2,2,3,3-TETRAFLUOROPROPIONAMIDE", "inchikey": "WJNHHTXAWAPICM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3F4NO/c4-1(5)3(6,7)2(8)9/h1H,(H2,8,9)", "smiles": "NC(=O)C(F)(F)C(F)F"}, {"compound_id": 3237834, "pref_name": "BENZOIC ACID, 3,5-DISULFO-", "inchikey": "LZRAAMHXKXNHEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O8S2/c8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15)", "smiles": "OC(=O)c1cc(cc(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3431670, "pref_name": "3-BENZYLIDENEANABASEINE", "inchikey": "KRYNRVPZHUUTOR-NTCAYCPXSA-N", "inchi": "InChI=1S/C17H16N2/c1-2-6-14(7-3-1)12-15-8-5-11-19-17(15)16-9-4-10-18-13-16/h1-4,6-7,9-10,12-13H,5,8,11H2/b15-12+", "smiles": "C1CN=C(\\C(=C\\c2ccccc2)\\C1)c3cccnc3"}, {"compound_id": 3239889, "pref_name": "ACETAMIDE, N-[3-[[2-(ACETYLOXY)ETHYL](PHENYLMETHYL)AMINO]-4-METHOXYPHENYL]-", "inchikey": "FQPUJVKCDSBZLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O4/c1-15(23)21-18-9-10-20(25-3)19(13-18)22(11-12-26-16(2)24)14-17-7-5-4-6-8-17/h4-10,13H,11-12,14H2,1-3H3,(H,21,23)", "smiles": "COC1=C(C=C(NC(C)=O)C=C1)N(CCOC(C)=O)CC1=CC=CC=C1"}, {"compound_id": 3453867, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((3-METHYLUREIDO)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "KXJNDZNEZWKNPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N6O6S2/c1-15-13(21)16-7-8-4-5-27-11(8)28(23,24)20-14(22)19-12-17-9(25-2)6-10(18-12)26-3/h4-6H,7H2,1-3H3,(H2,15,16,21)(H2,17,18,19,20,22)", "smiles": "CNC(=O)NCc1ccsc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3225597, "pref_name": "BETAINE ALDEHYDE", "inchikey": "SXKNCCSPZDCRFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1", "smiles": "C[N+](C)(C)CC=O"}, {"compound_id": 3212054, "pref_name": "1,3-ISOBENZOFURANDIONE, 5,5'-SULFONYLBIS-", "inchikey": "ZHBXLZQQVCDGPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H6O8S/c17-13-9-3-1-7(5-11(9)15(19)23-13)25(21,22)8-2-4-10-12(6-8)16(20)24-14(10)18/h1-6H", "smiles": "O=C1OC(=O)c2cc(ccc12)S(=O)(=O)c1ccc2C(=O)OC(=O)c2c1"}, {"compound_id": 3258928, "pref_name": "BENZENESULFONIC ACID, 4-AMINO-3-NITRO-, MONOSODIUM SALT", "inchikey": "SXTOGAIYFMTUAD-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13)", "smiles": "[Na+].Nc1c(cc(cc1)S(=O)(=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3457531, "pref_name": "9-CHLORO-2-(2-OXO-2H-CHROMEN-3-YL)-5HCHROMENO[4,3-B]PYRIDIN-5-ONE", "inchikey": "KYXBXGVTXHHMSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H10ClNO4/c22-12-5-8-18-15(10-12)19-13(20(24)27-18)6-7-16(23-19)14-9-11-3-1-2-4-17(11)26-21(14)25/h1-10H", "smiles": "Clc1ccc2OC(=O)c3ccc(nc3c2c1)C4=Cc5ccccc5OC4=O"}, {"compound_id": 3213591, "pref_name": "MELLEIN", "inchikey": "KWILGNNWGSNMPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3", "smiles": "CC1CC2=C(C(=CC=C2)O)C(=O)O1"}, {"compound_id": 3447901, "pref_name": "GUAYULIN B", "inchikey": "PSEUVXLMKIAASF-LWAGWDPJSA-N", "inchi": "InChI=1S/C23H30O3/c1-15-7-6-8-16(2)14-20(21-19(13-15)23(21,3)4)26-22(24)17-9-11-18(25-5)12-10-17/h8-13,19-21H,6-7,14H2,1-5H3/b15-13+,16-8+/t19-,20-,21-/m0/s1", "smiles": "COc1ccc(cc1)C(=O)O[C@H]2C\\C(=C\\CC\\C(=C\\[C@H]3[C@@H]2C3(C)C)\\C)\\C"}, {"compound_id": 3219870, "pref_name": "PROPANENITRILE, 3-(PHENYLMETHOXY)-", "inchikey": "IOFHIWGGQITXMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2", "smiles": "N#CCCOCc1ccccc1"}, {"compound_id": 3216152, "pref_name": "1-ISOBUTOXY-1-ETHOXYPROPANE", "inchikey": "FLXQOLCTCZGMFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O2/c1-5-9(10-6-2)11-7-8(3)4/h8-9H,5-7H2,1-4H3", "smiles": "CCC(OCC)OCC(C)C"}, {"compound_id": 3253705, "pref_name": "ETHYL HEPTAFLUOROBUTYRATE", "inchikey": "JVHJRIQPDBCRRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3", "smiles": "CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3448516, "pref_name": "DIETHYL-PHOSPHORAMIDIC ACID DIFURAN-2-YL ESTER", "inchikey": "HFUXJLFFIDCPHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16NO5P/c1-3-13(4-2)19(14,17-11-7-5-9-15-11)18-12-8-6-10-16-12/h5-10H,3-4H2,1-2H3", "smiles": "CCN(CC)P(=O)(Oc1occc1)Oc2occc2"}, {"compound_id": 3239506, "pref_name": "ACETIC ACID, IODO-, ETHYL ESTER", "inchikey": "MFFXVVHUKRKXCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7IO2/c1-2-7-4(6)3-5/h2-3H2,1H3", "smiles": "CCOC(=O)CI"}, {"compound_id": 3255774, "pref_name": "4-TERT-BUTYL-1,2,4-TRIAZOLIDINE-3,5-DIONE", "inchikey": "OYNMWNWYHCJZHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3O2/c1-6(2,3)9-4(10)7-8-5(9)11/h1-3H3,(H,7,10)(H,8,11)", "smiles": "CC(C)(C)n1c(=O)[nH][nH]c1=O"}, {"compound_id": 3234594, "pref_name": "CLOROQUALONE [INN:DCF]", "inchikey": "SONHVLIDLXLSOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2O/c1-2-14-19-13-9-4-3-6-10(13)16(21)20(14)15-11(17)7-5-8-12(15)18/h3-9H,2H2,1H3", "smiles": "CCc1nc2c(cccc2)c(=O)n1c1c(Cl)cccc1Cl"}, {"compound_id": 3238409, "pref_name": "1-OCTANESULFONAMIDE, N,N',N''-[PHOSPHINYLIDYNETRIS(OXY-2,1-ETHANEDIYL)]TRIS[N-ETHYL-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-HEPTADECAFLUORO-", "inchikey": "IIDCKPVDJNZQHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H27F51N3O10PS3/c1-4-88(102(92,93)34(82,83)28(67,68)22(55,56)16(43,44)13(37,38)19(49,50)25(61,62)31(73,74)75)7-10-98-101(91,99-11-8-89(5-2)103(94,95)35(84,85)29(69,70)23(57,58)17(45,46)14(39,40)20(51,52)26(63,64)32(76,77)78)100-12-9-90(6-3)104(96,97)36(86,87)30(71,72)24(59,60)18(47,48)15(41,42)21(53,54)27(65,66)33(79,80)81/h4-12H2,1-3H3", "smiles": "C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[S](=O)(=O)N(CC)CCO[P](=O)(OCCN(CC)[S](C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)OCCN(CC)[S](=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3209543, "pref_name": "PENTACHLOROBENZONITRILE", "inchikey": "INICGXSKJYKEIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7Cl5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10", "smiles": "ClC1=C(Cl)C(Cl)=C(C#N)C(Cl)=C1Cl"}, {"compound_id": 3443881, "pref_name": "4-(2-NITROPHENYL)-1,2-DIHYDRO-6-(4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-2-OXO-PYRIDINE-3-CARBONITRILE", "inchikey": "PKHQJNXRMJAZDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O4/c1-12(2)15-9-16(13(3)8-21(15)26)19-10-17(18(11-23)22(27)24-19)14-6-4-5-7-20(14)25(28)29/h4-10,12,26H,1-3H3,(H,24,27)", "smiles": "CC(C)c1cc(C2=CC(=C(C#N)C(=O)N2)c3ccccc3[N+](=O)[O-])c(C)cc1O"}, {"compound_id": 2320031, "pref_name": "BILR 355", "inchikey": "BEMBRAMZGVDPMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16H,3,11,14H2,1-2H3", "smiles": "CCN1c2ncc(CCOc3cc[n+]([O-])c4ccccc34)cc2C(=O)N(C)c2cccnc21"}, {"compound_id": 3444322, "pref_name": "4-((1R,4AS,10AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,5,6,7,8,9,10,10A-DODECAHYDROPHENANTHREN-1-YL)TETRAHYDRO-2H-PYRAN", "inchikey": "SAMMUXQCTRFMBE-BFDXNLIESA-N", "inchi": "InChI=1S/C24H40O/c1-17(2)18-6-8-21-19(16-18)7-9-22-23(3,12-5-13-24(21,22)4)20-10-14-25-15-11-20/h17-18,20,22H,5-16H2,1-4H3/t18?,22-,23+,24+/m0/s1", "smiles": "CC(C)C1CCC2=C(CC[C@H]3[C@](C)(CCC[C@]23C)C4CCOCC4)C1"}, {"compound_id": 3427291, "pref_name": "DEAMINOFORMYCIN", "inchikey": "OGBPXKPYHVPAOL-KBHCAIDQSA-N", "inchi": "InChI=1S/C10H12N4O4/c15-2-5-8(16)9(17)10(18-5)7-6-4(13-14-7)1-11-3-12-6/h1,3,5,8-10,15-17H,2H2,(H,13,14)/t5-,8-,9-,10+/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c2n[nH]c3cncnc23"}, {"compound_id": 3198804, "pref_name": "4-HYDROXY-3-METHOXY-17-METHYLMORPHINAN-6-ONE", "inchikey": "CDGFTOARGCEWKI-IYOUNJFTSA-N", "inchi": "InChI=1/C18H23NO3/c1-19-8-7-18-10-12(20)4-5-13(18)14(19)9-11-3-6-15(22-2)17(21)16(11)18/h3,6,13-14,21H,4-5,7-10H2,1-2H3", "smiles": "O=C1CCC2C3N(C)CCC2(C4=C(O)C(OC)=CC=C4C3)C1"}, {"compound_id": 3247167, "pref_name": "CYCLOHEXANESULFONYL FLUORIDE, UNDECAFLUORO-", "inchikey": "SUYQQGZHVVTMNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12O2S/c7-1(8)2(9,10)4(13,14)6(17,21(18,19)20)5(15,16)3(1,11)12", "smiles": "O=[S](F)(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(C1(F)F)(F)F"}, {"compound_id": 3221625, "pref_name": "AMINES, C18 SATURATED 3 EO", "inchikey": "XIQGBGBSZIOLBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23-28-24-22-27-20-18-25/h2-25H2,1H3", "smiles": "NCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3459168, "pref_name": "4-PHENYL-3-(4-CHLOROPHENYL)-5-(4-FLUOROPHENYL)-4,5-DIHYDRO-1,2,4-OXADIAZOLE", "inchikey": "VLGMEZOOLGNFIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClFN2O/c21-16-10-6-14(7-11-16)19-23-25-20(15-8-12-17(22)13-9-15)24(19)18-4-2-1-3-5-18/h1-13,20H", "smiles": "Fc1ccc(cc1)C2ON=C(N2c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3210886, "pref_name": "2-(2,4-DICHLOROPHENOXY)ANILINE", "inchikey": "NXXSJWHUACPWNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO/c13-8-5-6-11(9(14)7-8)16-12-4-2-1-3-10(12)15/h1-7H,15H2", "smiles": "Nc1c(Oc2c(Cl)cc(Cl)cc2)cccc1"}, {"compound_id": 3201278, "pref_name": "2-(2-NITROPHENYL)ETHANOL", "inchikey": "SLRIOXRBAPBGEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,10H,5-6H2", "smiles": "OCCc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3215561, "pref_name": "3-ETHOXYCYCLOPENT-2-EN-1-ONE", "inchikey": "SUQNVCCJLBQVEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-2-9-7-4-3-6(8)5-7/h5H,2-4H2,1H3", "smiles": "CCOC1=CC(=O)CC1"}, {"compound_id": 3446716, "pref_name": "2-(2,4-DICHLOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-4-TRIMETHYLSILYL-2-BUTANOL", "inchikey": "ILZGNXHKHPNNKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21Cl2N3OSi/c1-22(2,3)7-6-15(21,9-20-11-18-10-19-20)13-5-4-12(16)8-14(13)17/h4-5,8,10-11,21H,6-7,9H2,1-3H3", "smiles": "C[Si](C)(C)CCC(O)(Cn1cncn1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3243584, "pref_name": "TETRABROMOBISPHENOL A BISACRYLATE", "inchikey": "VSVDQVJQWXJJSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16Br4O4/c1-5-17(26)28-19-13(22)7-11(8-14(19)23)21(3,4)12-9-15(24)20(16(25)10-12)29-18(27)6-2/h5-10H,1-2H2,3-4H3", "smiles": "CC(C)(c1cc(Br)c(OC(=O)C=C)c(Br)c1)c1cc(Br)c(OC(=O)C=C)c(Br)c1"}, {"compound_id": 3212404, "pref_name": "2-ETHYLUNDECYL PROPIONATE", "inchikey": "SMKJYIUVCPXQHB-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O2/c1-4-7-8-9-10-11-12-13-15(5-2)14-18-16(17)6-3/h15H,4-14H2,1-3H3", "smiles": "O=C(OCC(CC)CCCCCCCCC)CC"}, {"compound_id": 2122945, "pref_name": "AMDINOCILLIN", "inchikey": "BWWVAEOLVKTZFQ-ISVUSNJMSA-N", "inchi": "InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O"}, {"compound_id": 3245646, "pref_name": "3,6,9,12,15,18,21,24,27,30-DECAOXATETRACONTAN-1-OL", "inchikey": "DJPHBXSFUOFPSJ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3201008, "pref_name": "1-(3,4-DICHLOROPHENYL)-3-(3-(DIMETHYLAMINO)PHENYL)UREA", "inchikey": "UVOLZUXECMMTLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15Cl2N3O/c1-20(2)12-5-3-4-10(8-12)18-15(21)19-11-6-7-13(16)14(17)9-11/h3-9H,1-2H3,(H2,18,19,21)", "smiles": "CN(C)c1cccc(NC(=O)Nc2cc(Cl)c(Cl)cc2)c1"}, {"compound_id": 3246939, "pref_name": "KETHOXAL", "inchikey": "DJQOLVAOGRCCJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O4/c1-3-10-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)", "smiles": "CCOC(C)C(=O)C(O)O"}, {"compound_id": 3235149, "pref_name": "BENZENEACETIC ACID, HEPTYL ESTER", "inchikey": "MFCMCQJYPOAXCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-2-3-4-5-9-12-17-15(16)13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3", "smiles": "CCCCCCCOC(=O)Cc1ccccc1"}, {"compound_id": 3196019, "pref_name": "5-(4-FLUOROBENZOYL)-4-HYDROXY-2-METHOXYBENZENESULPHONIC ACID", "inchikey": "JQQGRPUCPLTRPG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11FO6S/c1-21-12-7-11(16)10(6-13(12)22(18,19)20)14(17)8-2-4-9(15)5-3-8/h2-7,16H,1H3,(H,18,19,20)", "smiles": "O=C(C1=CC=C(F)C=C1)C=2C=C(C(OC)=CC2O)S(=O)(=O)O"}, {"compound_id": 3195418, "pref_name": "2,2,2-TRIFLUORO-1-(2-HYDROXY-5-METHYLPHENYL)ETHAN-1-ONE", "inchikey": "BQXJLIFASBKZNO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7F3O2/c1-5-2-3-7(13)6(4-5)8(14)9(10,11)12/h2-4,13H,1H3", "smiles": "O=C(C1=CC(=CC=C1O)C)C(F)(F)F"}, {"compound_id": 3249281, "pref_name": "BUTANETHIOIC ACID, 3-METHYL-, S-(1-METHYLETHYL) ESTER", "inchikey": "KMXYCSRBFGUVHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16OS/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3", "smiles": "CC(C)CC(=O)SC(C)C"}, {"compound_id": 3234609, "pref_name": "C10 ALCOHOL, 6 EO, 2 PO", "inchikey": "VCCZXFUZCKCWTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O9/c1-4-5-6-7-8-9-10-11-13-35-25-27(2)37-26-28(3)36-24-23-34-22-21-33-20-19-32-18-17-31-16-15-30-14-12-29/h27-29H,4-26H2,1-3H3", "smiles": "CCCCCCCCCCOCC(OCC(C)OCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3460820, "pref_name": "(E)-3-(2-BROMOPHENYL)-1-(1H-PYRROL-2-YL)PROP-2-EN-1-ONE", "inchikey": "PODSHPQEVUHEDT-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H10BrNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+", "smiles": "Brc1ccccc1\\C=C\\C(=O)c2ccc[nH]2"}, {"compound_id": 2127909, "pref_name": "PRILOCAINE", "inchikey": "MVFGUOIZUNYYSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)", "smiles": "CCCNC(C)C(=O)Nc1ccccc1C"}, {"compound_id": 3458517, "pref_name": "(2-BROMO-ETHYL)-(6-FLUORO-BENZOTHIAZOL-2-YL)-AMINE", "inchikey": "CENFOWJCMLNFEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8BrFN2S/c10-3-4-12-9-13-7-2-1-6(11)5-8(7)14-9/h1-2,5H,3-4H2,(H,12,13)", "smiles": "Fc1ccc2nc(NCCBr)sc2c1"}, {"compound_id": 3248930, "pref_name": "2-HEPTEN-4-ONE, 5-METHYL-", "inchikey": "ARJWAURHQDJJAC-GQCTYLIASA-N", "inchi": "InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+", "smiles": "CCC(C)C(=O)C=CC"}, {"compound_id": 3446538, "pref_name": "3-CHLORO-N-(3-ETHOXY-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "AKKYNUXEVHQREW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClF6N4O5/c1-2-31-12-7(15(20,21)22)4-9(25(27)28)10(11(12)26(29)30)24-13-8(16)3-6(5-23-13)14(17,18)19/h3-5H,2H2,1H3,(H,23,24)", "smiles": "CCOc1c(cc(c(Nc2ncc(cc2Cl)C(F)(F)F)c1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3429687, "pref_name": "N-(2-BENZYLBENZO[D]OXAZOL-5-YL)-2-(4-FLUOROPHENYL)ACETAMIDE ", "inchikey": "IUGCFYKGNPZQEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17FN2O2/c23-17-8-6-16(7-9-17)12-21(26)24-18-10-11-20-19(14-18)25-22(27-20)13-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,24,26)", "smiles": "Fc1ccc(CC(=O)Nc2ccc3oc(Cc4ccccc4)nc3c2)cc1"}, {"compound_id": 3435218, "pref_name": "N5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-N3-CYCLOHEXYL-1H-PYRAZOLE-3,5-DICARBOXAMIDE", "inchikey": "GRSVLADEXRLHGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26Cl2N6O3/c1-14-11-15(26)12-17(23(34)28-2)21(14)31-25(36)20-13-19(24(35)30-16-7-4-3-5-8-16)32-33(20)22-18(27)9-6-10-29-22/h6,9-13,16H,3-5,7-8H2,1-2H3,(H,28,34)(H,30,35)(H,31,36)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(nn2c3ncccc3Cl)C(=O)NC4CCCCC4"}, {"compound_id": 3194540, "pref_name": "2-NAPHTHALENOL, 2,3,4,4A,5,6,7,8-OCTAHYDRO-2,5,5-TRIMETHYL-", "inchikey": "BJYVIXDQQRDHDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-12(2)7-4-5-10-9-13(3,14)8-6-11(10)12/h9,11,14H,4-8H2,1-3H3", "smiles": "CC1(O)CCC2C(=C1)CCCC2(C)C"}, {"compound_id": 3234680, "pref_name": "7-HEXADECYL-3,5-DIHYDROXY-4-METHYL-3-PHENYL-6-PROPYL-3H-BENZOFURAN-2-ONE", "inchikey": "QILVODCXXMOEFU-UHFFFAOYSA-N", "inchi": "InChI=1/C34H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25-29-28(22-5-2)31(35)26(3)30-32(29)38-33(36)34(30,37)27-23-19-18-20-24-27/h18-20,23-24,35,37H,4-17,21-22,25H2,1-3H3", "smiles": "O=C1OC2=C(C(=C(O)C(=C2C1(O)C=3C=CC=CC3)C)CCC)CCCCCCCCCCCCCCCC"}, {"compound_id": 3211789, "pref_name": "ACETAMIDE, N-[5-[BIS(2-HYDROXYETHYL)AMINO]-2-[[2,5-DICHLORO-4-[(DIETHYLAMINO)SULFONYL]PHENYL]AZO]PHENYL]-", "inchikey": "KHRQFBKQASROHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29Cl2N5O5S/c1-4-29(5-2)35(33,34)22-14-17(23)20(13-18(22)24)27-26-19-7-6-16(12-21(19)25-15(3)32)28(8-10-30)9-11-31/h6-7,12-14,30-31H,4-5,8-11H2,1-3H3,(H,25,32)/b27-26+", "smiles": "CCN(CC)S(=O)(=O)c1c(Cl)cc(N=Nc2c(NC(=O)C)cc(cc2)N(CCO)CCO)c(Cl)c1"}, {"compound_id": 2321472, "pref_name": "LEVOPROPOXYPHENE", "inchikey": "XLMALTXPSGQGBX-PGRDOPGGSA-N", "inchi": "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m0/s1", "smiles": "CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C"}, {"compound_id": 3438681, "pref_name": "4-HYDROXY-6-METHYL-3-(PYRIDIN-4-YLMETHYL))-TETRAHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "LCMYAOOBRFCNTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3OS/c1-8-6-10(15)14(11(16)13-8)7-9-2-4-12-5-3-9/h2-5,8,10,15H,6-7H2,1H3,(H,13,16)", "smiles": "CC1CC(O)N(Cc2ccncc2)C(=S)N1"}, {"compound_id": 3201810, "pref_name": "ETHYL 4-((1-OXOALLYL)AMINO)BENZOATE", "inchikey": "WPLURKJQMNROKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO3/c1-3-11(14)13-10-7-5-9(6-8-10)12(15)16-4-2/h3,5-8H,1,4H2,2H3,(H,13,14)", "smiles": "CCOC(=O)c1ccc(NC(=O)C=C)cc1"}, {"compound_id": 3228163, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 20 EO", "inchikey": "GHAXXPKZZYOQOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H108O22/c1-3-4-5-6-7-8-9-10-11-12-14-57-16-18-59-20-22-61-24-26-63-28-30-65-32-34-67-36-38-69-40-42-71-44-46-73-48-50-75-52-53-76-51-49-74-47-45-72-43-41-70-39-37-68-35-33-66-31-29-64-27-25-62-23-21-60-19-17-58-15-13-54(55)56-2/h3-53H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3208843, "pref_name": "A,A,A,A',A',A'-HEXAFLUORO-3,5-XYLENOL", "inchikey": "ODSXJQYJADZFJX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H", "smiles": "FC(F)(F)C1=CC(O)=CC(=C1)C(F)(F)F"}, {"compound_id": 3253115, "pref_name": "4-ETHOXY-3-METHOXYPHENYLACETIC ACID", "inchikey": "XVNXRPVJRCYHEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-3-15-9-5-4-8(7-11(12)13)6-10(9)14-2/h4-6H,3,7H2,1-2H3,(H,12,13)", "smiles": "CCOc1c(OC)cc(CC(=O)O)cc1"}, {"compound_id": 3209545, "pref_name": "2-HYDROXY-1 , 3 , 7 , 8-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "AVQGXBBLQBJVDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O3/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)11(17)10(12)16/h1-3,17H", "smiles": "Oc1c(Cl)cc2Oc3cc(Cl)c(Cl)cc3Oc2c1Cl"}, {"compound_id": 3242280, "pref_name": "C16 ALCOHOL, PREDOMINATELY LINEAR 27 EO", "inchikey": "VRPCDQRSFDUHSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C70H142O28/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-72-19-21-74-23-25-76-27-29-78-31-33-80-35-37-82-39-41-84-43-45-86-47-49-88-51-53-90-55-57-92-59-61-94-63-65-96-67-69-98-70-68-97-66-64-95-62-60-93-58-56-91-54-52-89-50-48-87-46-44-85-42-40-83-38-36-81-34-32-79-30-28-77-26-24-75-22-20-73-18-16-71/h71H,2-70H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3430552, "pref_name": "(S)(+)CARVONE", "inchikey": "ULDHMXUKGWMISQ-VIFPVBQESA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1", "smiles": "CC(=C)[C@H]1CC=C(C)C(=O)C1"}, {"compound_id": 3258987, "pref_name": "SODIUM 1-[[4-[[(4,6- DIMETHYL-2-PYRIMIDINYL)AMINO]SULPHONYL]PHENYL]AMINO]ETHANESULPHONATE", "inchikey": "BDHDIPCVINOEPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O5S2/c1-9-8-10(2)16-14(15-9)18-24(19,20)13-6-4-12(5-7-13)17-11(3)25(21,22)23/h4-8,11,17H,1-3H3,(H,15,16,18)(H,21,22,23)", "smiles": "[Na+].CC(Nc1ccc(cc1)[S](=O)(=O)Nc2nc(C)cc(C)n2)[S](O)(=O)=O"}, {"compound_id": 3254418, "pref_name": "CHIMASSORB 966", "inchikey": "QMXSCDIANZDPCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C70H132N16/c1-59(2,3)47-69(23,24)77-53-71-55-75-56(72-53)84(50-41-63(11,12)80-64(13,14)42-50)36-32-28-30-34-38-86(52-45-67(19,20)82-68(21,22)46-52)58-74-54(78-70(25,26)48-60(4,5)6)73-57(76-58)85(51-43-65(15,16)81-66(17,18)44-51)37-33-29-27-31-35-83(55)49-39-61(7,8)79-62(9,10)40-49/h49-52,79-82H,27-48H2,1-26H3,(H,71,72,75,77)(H,73,74,76,78)", "smiles": "CC(C)(C)CC(C)(C)Nc1nc2nc(n1)N(CCCCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(NC(C)(C)CC(C)(C)C)nc(n1)N(CCCCCCN2C1CC(C)(C)NC(C)(C)C1)C1CC(C)(C)NC(C)(C)C1)C1CC(C)(C)NC(C)(C)C1"}, {"compound_id": 3207977, "pref_name": "1-BUTOXY-2-PROPANOL", "inchikey": "RWNUSVWFHDHRCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3", "smiles": "CCCCOCC(C)O"}, {"compound_id": 3254346, "pref_name": "3,3'-OXYDIPROPIONITRILE", "inchikey": "BCGCCTGNWPKXJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2", "smiles": "N#CCCOCCC#N"}, {"compound_id": 3210022, "pref_name": "3,5-DICHLORO-2-HYDROXYBENZENESULPHONYL CHLORIDE", "inchikey": "KXFQRJNVGBIDHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3O3S/c7-3-1-4(8)6(10)5(2-3)13(9,11)12/h1-2,10H", "smiles": "Oc1c(cc(Cl)cc1Cl)S(=O)(=O)Cl"}, {"compound_id": 3252774, "pref_name": "7-AMINO-5-ETHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-6-CARBOXYLIC ACID", "inchikey": "IAKVACUHWXCBHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N5O2/c1-2-4-5(7(14)15)6(9)13-8(12-4)10-3-11-13/h3H,2,9H2,1H3,(H,14,15)", "smiles": "O=C(O)c1c(N)n2ncnc2nc1CC"}, {"compound_id": 2321227, "pref_name": "ARTENIMOL", "inchikey": "BJDCWCLMFKKGEE-CMDXXVQNSA-N", "inchi": 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"CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O)O"}, {"compound_id": 3226417, "pref_name": "(1A,2A,5A)-6,6-DIMETHYLSPIRO[BICYCLO[3.1.1]HEPTANE-2,2'-OXIRANE]", "inchikey": "OUXAABAEPHHZPC-XKSSXDPKSA-N", "inchi": "InChI=1/C10H16O/c1-9(2)7-3-4-10(6-11-10)8(9)5-7/h7-8H,3-6H2,1-2H3", "smiles": "CC1(C)[C@H]2CC[C@]3(CO3)[C@@H]1C2"}, {"compound_id": 3250146, "pref_name": "4-ISOPROPYL-O-CRESOL", "inchikey": "WYXXLXHHWYNKJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)9-4-5-10(11)8(3)6-9/h4-7,11H,1-3H3", "smiles": "CC(C)c1cc(C)c(O)cc1"}, {"compound_id": 3433887, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(2,4-DICHLORO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "TXLDWCXJQLFNCU-LSFURLLWSA-N", "inchi": "InChI=1S/C19H16Cl2N4O2/c1-3-25-10-15(17(26)14-7-4-11(2)23-18(14)25)19(27)24-22-9-12-5-6-13(20)8-16(12)21/h4-10H,3H2,1-2H3,(H,24,27)/b22-9+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccc(Cl)cc2Cl)C(=O)c3ccc(C)nc13"}, {"compound_id": 3445554, "pref_name": "1-[2-(1-PYRROLIDINO)]ETHYL 1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOLE-3-ACETATE", "inchikey": "DDDSDVAFLVKWDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27ClN2O4/c1-17-21(16-24(29)32-14-13-27-11-3-4-12-27)22-15-20(31-2)9-10-23(22)28(17)25(30)18-5-7-19(26)8-6-18/h5-10,15H,3-4,11-14,16H2,1-2H3", "smiles": "COc1ccc2c(c1)c(CC(=O)OCCN3CCCC3)c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3122836, "pref_name": "BREQUINAR SODIUM", "inchikey": "PZOHOALJQOFNTB-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H15F2NO2.Na/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25;/h2-12H,1H3,(H,27,28);/q;+1/p-1", "smiles": "Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]"}, {"compound_id": 3257030, "pref_name": "PEROSPIRONE", "inchikey": "FBVFZWUMDDXLLG-HDICACEKSA-N", "inchi": "InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+", "smiles": "O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1"}, {"compound_id": 3219102, "pref_name": "4-CHLORO-5-SULFAMOYLANTHRANILIC ACID", "inchikey": "QQLJBZFXGDHSRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)", "smiles": "Nc1cc(Cl)c(cc1C(O)=O)S(N)(=O)=O"}, {"compound_id": 2123515, "pref_name": "COBIMETINIB FUMARATE", "inchikey": "RESIMIUSNACMNW-BXRWSSRYSA-N", "inchi": "InChI=1S/2C21H21F3IN3O2.C4H4O4/c2*22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17;5-3(6)1-2-4(7)8/h2*4-7,9,17,26-27,30H,1-3,8,10-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*17-;/m00./s1", "smiles": "O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1"}, {"compound_id": 3438500, "pref_name": "(2S,3R)-N,2-DIHYDROXY-3-((S)-2-(4-(PYRIMIDIN-2-YL)PIPERAZINE-1-CARBONYL)PYRROLIDINE-1-CARBONYL)HEPTANAMIDE", "inchikey": "HQYSKRLFBNXBFH-IKGGRYGDSA-N", "inchi": "InChI=1S/C21H32N6O5/c1-2-3-6-15(17(28)18(29)24-32)19(30)27-10-4-7-16(27)20(31)25-11-13-26(14-12-25)21-22-8-5-9-23-21/h5,8-9,15-17,28,32H,2-4,6-7,10-14H2,1H3,(H,24,29)/t15-,16+,17+/m1/s1", "smiles": "CCCC[C@H]([C@H](O)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)N2CCN(CC2)c3ncccn3"}, {"compound_id": 3221142, "pref_name": "4:2 FLUOROTELOMER ALDEHYDE", "inchikey": "PLXBWBKXCKSJRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3F9O/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h2H,1H2", "smiles": "FC(F)(C(F)(F)CC=O)C(F)(F)C(F)(F)F"}, {"compound_id": 3206112, "pref_name": "3,3',5,5'-TETRABROMOBIPHENYL", "inchikey": "FXJXZYWFJAXIJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H", "smiles": "BrC1=CC(=CC(Br)=C1)C1=CC(Br)=CC(Br)=C1;Brc1cc(Br)cc(c1)c2cc(Br)cc(Br)c2;c1(cc(cc(c1)Br)Br)c1cc(cc(c1)Br)Br"}, {"compound_id": 3195602, "pref_name": "6-(2-HYDROXYPHENYL)PYRIDAZIN-3(2H)-ONE", "inchikey": "ITUVPRZRSCWUPA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8N2O2/c13-9-4-2-1-3-7(9)8-5-6-10(14)12-11-8/h1-6,13H,(H,12,14)", "smiles": "O=C1C=CC(=NN1)C=2C=CC=CC2O"}, {"compound_id": 3449293, "pref_name": "4-(2-CHLORO-4-ETHYLPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "YBPMVGOJGIJXKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClF2NO/c1-2-10-6-7-11(12(18)8-10)15-9-22-17(21-15)16-13(19)4-3-5-14(16)20/h3-8,15H,2,9H2,1H3", "smiles": "CCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(Cl)c1"}, {"compound_id": 3241184, "pref_name": "ACETONITRILE, (DIETHYLAMINO)-", "inchikey": "LVPZSMIBSMMLPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3", "smiles": "CCN(CC)CC#N"}, {"compound_id": 3233587, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 6 EO", "inchikey": "QCHLPCDQLAMGTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O8/c1-3-4-5-6-7-8-9-10-11-12-14-29-16-18-31-20-22-33-24-25-34-23-21-32-19-17-30-15-13-26(27)28-2/h3-25H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3227606, "pref_name": "DISODIUM 5-[(4-ACETAMIDOPHENYL)AZO]-8-[(4-AMINO-6-SULPHONATONAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "ZLMUIBIOFUPMMK-UHFFFAOYSA-L", "inchi": "InChI=1/C28H22N6O7S2.2Na/c1-16(35)30-17-2-4-18(5-3-17)31-32-27-12-13-28(24-15-20(43(39,40)41)7-9-22(24)27)34-33-26-11-10-25(29)23-14-19(42(36,37)38)6-8-21(23)26;;/h2-15H,29H2,1H3,(H,30,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N)C=4C=C(C=CC34)S(=O)(=O)[O-])C=5C=C(C=CC25)S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3435696, "pref_name": "(S)-2-(3-(5H-DIBENZ[B,F]AZEPINE-YL)-3-OXOPROPYLAMINO)-3-HYDROXY BUTANOIC ACID", "inchikey": "LPPFCFHEHGXDGV-VLIAUNLRSA-N", "inchi": "InChI=1S/C21H22N2O4/c1-14(24)20(21(26)27)22-13-12-19(25)23-17-8-4-2-6-15(17)10-11-16-7-3-5-9-18(16)23/h2-11,14,20,22,24H,12-13H2,1H3,(H,26,27)/t14-,20+/m1/s1", "smiles": "C[C@@H](O)[C@H](NCCC(=O)N1c2ccccc2C=Cc3ccccc13)C(=O)O"}, {"compound_id": 3255055, "pref_name": "1,5-PENTANEDIOL, 2,4-BIS(DIMETHOXYMETHYL)-2,4-BIS(HYDROXYMETHYL)-", "inchikey": "JBUSMVXKDCJQPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O8/c1-18-10(19-2)12(6-14,7-15)5-13(8-16,9-17)11(20-3)21-4/h10-11,14-17H,5-9H2,1-4H3", "smiles": "COC(OC)C(CO)(CO)CC(CO)(CO)C(OC)OC"}, {"compound_id": 3428006, "pref_name": "N-(2-(4-BENZYLPIPERIDIN-1-YL)ETHYL)-2-CHLOROBENZAMIDE ", "inchikey": "GZQSWSWOHRVDEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O/c22-20-9-5-4-8-19(20)21(25)23-12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)", "smiles": "Clc1ccccc1C(=O)NCCN2CCC(Cc3ccccc3)CC2"}, {"compound_id": 3214300, "pref_name": "TRISODIUM 4-[[6-[[4-CHLORO-6-(METHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]TOLUENE-2,5-DISULPHONATE", "inchikey": "ZPWPJMWIZFCCCJ-UHFFFAOYSA-K", "inchi": "InChI=1/C27H22ClN7O10S3.3Na/c1-14-10-21(47(40,41)42)19(13-20(14)46(37,38)39)33-34-23-22(48(43,44)45)12-15-11-16(8-9-18(15)24(23)36)29-26-30-25(28)31-27(32-26)35(2)17-6-4-3-5-7-17;;;/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(C(=CC1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)C)S(=O)(=O)[O-])C"}, {"compound_id": 3440050, "pref_name": "7-(2-BROMOBENZYLOXY)-4,5-DIHYDROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "DXNDUHHZMVYCMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13BrN4O/c17-14-4-2-1-3-12(14)10-22-13-6-7-15-11(9-13)5-8-16-18-19-20-21(15)16/h1-4,6-7,9H,5,8,10H2", "smiles": "Brc1ccccc1COc2ccc3c(CCc4nnnn34)c2"}, {"compound_id": 3429015, "pref_name": "PHYSODIC ACID", "inchikey": "KVTYWHGIZSCFLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31)", "smiles": "CCCCCC(=O)Cc1cc(O)cc2Oc3c(CCCCC)c(C(=O)O)c(O)cc3OC(=O)c12"}, {"compound_id": 3445272, "pref_name": "2,6-DICHLORO-9-[[M-(CHLOROMETHYL)PHENYL]METHYL]PURINE", "inchikey": "KTYYLJQCFXBJMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl3N4/c14-5-8-2-1-3-9(4-8)6-20-7-17-10-11(15)18-13(16)19-12(10)20/h1-4,7H,5-6H2", "smiles": "ClCc1cccc(Cn2cnc3c(Cl)nc(Cl)nc23)c1"}, {"compound_id": 3448216, "pref_name": "CARPROPAMID", "inchikey": "RXDMAYSSBPYBFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c2ccc(Cl)cc2"}, {"compound_id": 3428718, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-8-IODO-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "PMUMPMKPRNWOAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17IN2O2/c1-22(2)9-10-23-19(24)14-7-3-5-12-11-15-13(6-4-8-16(15)21)18(17(12)14)20(23)25/h3-8,11H,9-10H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4c(I)cccc4c(C1=O)c23"}, {"compound_id": 3246710, "pref_name": "PERFLUORODIMETHYLCYCLOBUTANE", "inchikey": "TXGPGHBYAPBDAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12/c7-2(8)1(5(13,14)15,6(16,17)18)3(9,10)4(2,11)12", "smiles": "FC(F)(F)C1(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3237815, "pref_name": "DI-TERT-BUTYL PEROXIDE", "inchikey": "LSXWFXONGKSEMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3", "smiles": "CC(C)(C)OOC(C)(C)C"}, {"compound_id": 2127827, "pref_name": "PIBRENTASVIR", "inchikey": "VJYSBPDEJWLKKJ-NLIMODCCSA-N", "inchi": "InChI=1S/C57H65F5N10O8/c1-29(77-3)49(67-56(75)79-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(2)78-4)68-57(76)80-6/h11-14,23-30,32,45-50H,7-10,15-22H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t29-,30-,45-,46-,47+,48+,49+,50+/m1/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)c(F)cc2[nH]1)[C@@H](C)OC"}, {"compound_id": 3244679, "pref_name": "2,3,4,5-TETRAFLUOROBENZOYL CHLORIDE", "inchikey": "XWCKIXLTBNGIHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HClF4O/c8-7(13)2-1-3(9)5(11)6(12)4(2)10/h1H", "smiles": "Fc1cc(C(Cl)=O)c(F)c(F)c1F"}, {"compound_id": 3221092, "pref_name": "BUTYL 3,3-DIMETHYLBUTYRATE", "inchikey": "GXSOWLLSDPRKOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-5-6-7-12-9(11)8-10(2,3)4/h5-8H2,1-4H3", "smiles": "CCCCOC(=O)CC(C)(C)C"}, {"compound_id": 3452460, "pref_name": "6-ETHYL-N,1-DIPHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "JYSQDMIXIXIWCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5/c1-2-17-22-18(21-14-9-5-3-6-10-14)16-13-20-24(19(16)23-17)15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H,21,22,23)", "smiles": "CCc1nc(Nc2ccccc2)c3cnn(c4ccccc4)c3n1"}, {"compound_id": 3221412, "pref_name": "1-CYCLOHEXYLPIPERAZINE", "inchikey": "XPDSXKIDJNKIQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h10-11H,1-9H2", "smiles": "C1CCC(CC1)N1CCNCC1"}, {"compound_id": 2125202, "pref_name": "SAQUINAVIR", "inchikey": "QWAXKHKRTORLEM-UGJKXSETSA-N", "inchi": "InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1", "smiles": "CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1"}, {"compound_id": 2127380, "pref_name": "MIROGABALIN", "inchikey": "FTBQORVNHOIASH-CKYFFXLPSA-N", "inchi": "InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1", "smiles": "CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O"}, {"compound_id": 3255077, "pref_name": "2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYLINDOL-3-YL]-N-PHENACYLACETAMIDE", "inchikey": "STLPREOBDIPUMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23ClN2O4/c1-17-22(15-26(32)29-16-25(31)18-6-4-3-5-7-18)23-14-21(34-2)12-13-24(23)30(17)27(33)19-8-10-20(28)11-9-19/h3-14H,15-16H2,1-2H3,(H,29,32)", "smiles": "Cc1c(CC(=NCC(=O)c2ccccc2)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC"}, {"compound_id": 3214501, "pref_name": "3-DODECYL-1-(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)PYRROLIDINE-2,5-DIONE", "inchikey": "FBIXXCXCZOZFCO-UHFFFAOYSA-N", "inchi": "InChI=1/C25H46N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-20-17-22(28)27(23(20)29)21-18-24(2,3)26-25(4,5)19-21/h20-21,26H,6-19H2,1-5H3", "smiles": "O=C1N(C(=O)C(C1)CCCCCCCCCCCC)C2CC(NC(C)(C)C2)(C)C"}, {"compound_id": 3216226, "pref_name": "2-PIPERIDINONE, 1-METHYL-", "inchikey": "GGYVTHJIUNGKFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO/c1-7-5-3-2-4-6(7)8/h2-5H2,1H3", "smiles": "CN1CCCCC1=O"}, {"compound_id": 3238230, "pref_name": "TRANS-CHRYSANTHENYL ACETATE", "inchikey": "UASZOTVHPVEMQR-HBNTYKKESA-N", "inchi": "InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m0/s1", "smiles": "O=C(O[C@H]1[C@H]2C(=C/C[C@@H]1C2(C)C)C)C"}, {"compound_id": 3224467, "pref_name": "3,4,5-TRICHLOROPHENOL", "inchikey": "GBNHEBQXJVDXSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H", "smiles": "Oc1cc(Cl)c(Cl)c(Cl)c1"}, {"compound_id": 3249279, "pref_name": "DEHYDROEPIANDROSTERONE ACETATE", "inchikey": "NCMZQTLCXHGLOK-ZKHIMWLXSA-N", "inchi": "InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1", "smiles": "CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1"}, {"compound_id": 3218510, "pref_name": "2,3-DI-3-PYRIDYLBUTANE-2,3-DIOL", "inchikey": "VVMJKASGEROCDA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16N2O2/c1-13(17,11-5-3-7-15-9-11)14(2,18)12-6-4-8-16-10-12/h3-10,17-18H,1-2H3", "smiles": "OC(C=1C=NC=CC1)(C)C(O)(C=2C=NC=CC2)C"}, {"compound_id": 3454796, "pref_name": "N,N,1,3,5,5-HEXAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBOXAMIDE", "inchikey": "YJGAREZJSJZRJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO/c1-11-10-14-13(8-7-9-17(14,3)4)12(2)15(11)16(19)18(5)6/h10H,7-9H2,1-6H3", "smiles": "CN(C)C(=O)c1c(C)cc2c(CCCC2(C)C)c1C"}, {"compound_id": 3450631, "pref_name": "CLERODENDRIN C", "inchikey": "ROLHZNATRGMXKR-LUYCMFIRSA-N", "inchi": "InChI=1S/C30H42O12/c1-15-10-23(39-17(3)32)29(13-37-16(2)31)21(28(15,7)22-11-19-8-9-36-25(19)40-22)12-20(34)24(30(29)14-38-30)41-26(35)27(5,6)42-18(4)33/h8-9,15,19-25,34H,10-14H2,1-7H3/t15-,19-,20-,21-,22+,23+,24+,25+,28+,29+,30-/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](C[C@@H](O)[C@H](OC(=O)C(C)(C)OC(=O)C)[C@]23CO3)[C@@]1(C)[C@@H]4C[C@H]5C=CO[C@H]5O4"}, {"compound_id": 3460443, "pref_name": "2-CYANO-N-(6-((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)PYRIDIN-3-YL)ACETAMIDE", "inchikey": "RYBGKUVPKJKBTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O4/c1-11-8-18(23)25-15-9-13(3-4-14(11)15)24-17-5-2-12(10-20-17)21-16(22)6-7-19/h2-5,8-10H,6H2,1H3,(H,21,22)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)CC#N)cn3)ccc12"}, {"compound_id": 3214153, "pref_name": "GUAIMESAL", "inchikey": "PSVDIHULUCLEJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O5/c1-16(20-14-10-6-5-9-13(14)18-2)19-12-8-4-3-7-11(12)15(17)21-16/h3-10H,1-2H3", "smiles": "COc1ccccc1OC2(C)OC(=O)c3ccccc3O2"}, {"compound_id": 3446208, "pref_name": "2-AMINO-N-(3-CHLOROPHENYL)BENZAMIDE", "inchikey": "PODFNAVRZPMCEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O/c14-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)15/h1-8H,15H2,(H,16,17)", "smiles": "Nc1ccccc1C(=O)Nc2cccc(Cl)c2"}, {"compound_id": 3237927, "pref_name": "ACENAPHTHENE", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2", "smiles": "C1Cc2cccc3cccc1c23"}, {"compound_id": 3257142, "pref_name": "3,4-DIETHOXYPHENYLACETIC ACID", "inchikey": "FIKUHWAANCXBGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)", "smiles": "CCOc1c(OCC)cc(CC(=O)O)cc1"}, {"compound_id": 3240983, "pref_name": "3-(2-CHLOROETHYL)-1H-INDOLE", "inchikey": "JRASUUTVFCLPPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClN/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2", "smiles": "ClCCc1c[nH]c2c1cccc2"}, {"compound_id": 3235460, "pref_name": "ANISYL PROPIONATE", "inchikey": "YWIJRJQYADFRTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-3-11(12)14-8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3", "smiles": "CCC(=O)OCc1ccc(OC)cc1"}, {"compound_id": 3250545, "pref_name": "4-ETHYLTHIOBENZOPHENONE", "inchikey": "FJDAURKICFKKNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14OS/c1-2-17-14-10-8-13(9-11-14)15(16)12-6-4-3-5-7-12/h3-11H,2H2,1H3", "smiles": "CCSc1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3219938, "pref_name": "2-ETHYLPENTAN-1-OL", "inchikey": "UKFQWAVMIMCNEH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O/c1-3-5-7(4-2)6-8/h7-8H,3-6H2,1-2H3", "smiles": "OCC(CC)CCC"}, {"compound_id": 2319207, "pref_name": "LY-2090314", "inchikey": "HRJWTAWVFDCTGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)", "smiles": "O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2"}, {"compound_id": 3245197, "pref_name": "RIBOFLAVIN REDUCED", "inchikey": "UTKDOUCGQVLJIN-QNMSZWNNSA-N", "inchi": "InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,13?,14-/m1/s1", "smiles": "Cc1cc2NC3C(=O)NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C"}, {"compound_id": 3203253, "pref_name": "(4-METHYLPHENOXY)ACETIC ACID", "inchikey": "SFTDDFBJWUWKMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)", "smiles": "Cc1ccc(OCC(=O)O)cc1"}, {"compound_id": 3259802, "pref_name": "(1A,2A,5\u00df)-4,5-DIMETHYL-2-(2-METHYLPROPEN-1-YL)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "DBKJZSIBBKOBCN-YNEHKIRRSA-N", "inchi": "InChI=1/C13H20O/c1-9(2)5-12-6-10(3)11(4)7-13(12)8-14/h5-6,8,11-13H,7H2,1-4H3", "smiles": "C[C@H]1C[C@H](C=O)[C@H](C=C(C)C)C=C1C"}, {"compound_id": 3260778, "pref_name": "TRIETHYL ARSENITE", "inchikey": "BUZKVHDUZDJKHI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15AsO3/c1-4-8-7(9-5-2)10-6-3/h4-6H2,1-3H3", "smiles": "CCO[As](OCC)OCC"}, {"compound_id": 3457563, "pref_name": "4-{[1-(4-CHLOROPHENYL)-3-OXO-3-(2-OXO-2H-CHROMEN-3-YL)PROPYL]AMINO}BENZOIC ACID", "inchikey": "MFFAJQSLBKWVDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18ClNO5/c26-18-9-5-15(6-10-18)21(27-19-11-7-16(8-12-19)24(29)30)14-22(28)20-13-17-3-1-2-4-23(17)32-25(20)31/h1-13,21,27H,14H2,(H,29,30)", "smiles": "OC(=O)c1ccc(NC(CC(=O)C2=Cc3ccccc3OC2=O)c4ccc(Cl)cc4)cc1"}, {"compound_id": 3225826, "pref_name": "OCTADECYL ACETOACETATE", "inchikey": "BMOMBHKAYGMGCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)20-21(2)23/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CC(=O)C"}, {"compound_id": 3204942, "pref_name": "3-PHENYLPYRROLIDIN-3-OL", "inchikey": "AFQYBBFSDHKQJV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO/c12-10(6-7-11-8-10)9-4-2-1-3-5-9/h1-5,11-12H,6-8H2", "smiles": "OC1(C=2C=CC=CC2)CNCC1"}, {"compound_id": 3452810, "pref_name": "(E)-1,2-DIFLUORO-4-(2-(4-(METHYLSULFONYL)PHENYL)-1-PHENYLVINYL)BENZENE", "inchikey": "WEYGHJFCMIJPFX-CPNJWEJPSA-N", "inchi": "InChI=1S/C21H16F2O2S/c1-26(24,25)18-10-7-15(8-11-18)13-19(16-5-3-2-4-6-16)17-9-12-20(22)21(23)14-17/h2-14H,1H3/b19-13+", "smiles": "CS(=O)(=O)c1ccc(\\C=C(/c2ccccc2)\\c3ccc(F)c(F)c3)cc1"}, {"compound_id": 3245442, "pref_name": "6-ETHYLCOUMARIN", "inchikey": "SBZIILXFKTXDCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O2/c1-2-8-3-5-10-9(7-8)4-6-11(12)13-10/h3-7H,2H2,1H3", "smiles": "CCc1ccc2oc(=O)ccc2c1"}, {"compound_id": 3225131, "pref_name": "2-NAPHTHALENESULFONIC ACID, 7-[(4-AMINOBENZOYL)AMINO]-4-HYDROXY-", "inchikey": "BRIUJVAXLMLKPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O5S/c18-12-3-1-10(2-4-12)17(21)19-13-5-6-15-11(7-13)8-14(9-16(15)20)25(22,23)24/h1-9,20H,18H2,(H,19,21)(H,22,23,24)", "smiles": "Nc1ccc(cc1)C(=O)Nc1cc2c(cc1)c(O)cc(c2)S(=O)(=O)O"}, {"compound_id": 3433915, "pref_name": "REL-SQUAMOCIN-K", "inchikey": "QAVQPBYIAQGAIO-CGWDHHCXSA-N", "inchi": "InChI=1S/C35H62O6/c1-3-4-5-6-7-11-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-9-8-10-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1", "smiles": "CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCCC3=C[C@H](C)OC3=O"}, {"compound_id": 2318969, "pref_name": "DIPIPANONE", "inchikey": "SVDHSZFEQYXRDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3", "smiles": "CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3213523, "pref_name": "N,N'-BIS(SALICYLIDENE)ETHYLENEDIAMINE", "inchikey": "VEUMANXWQDHAJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,11-12,17-18H,9-10H2/b13-11-,14-12-", "smiles": "O=C1C=CC=C/C/1=C/NCCN/C=C1/C=CC=CC1=O"}, {"compound_id": 3429224, "pref_name": "12-[2-(BENZYL-BUTYL-AMINO)-ETHYL]-2,3-DIMETHOXY-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE ", "inchikey": "JXLPQNBZAHZTEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H33N3O5/c1-32(2,3)34(18-20-9-7-6-8-10-20)11-12-35-30-23-15-28-29(40-19-39-28)16-25(23)33-17-24(30)21-13-26(37-4)27(38-5)14-22(21)31(35)36/h6-10,13-17H,11-12,18-19H2,1-5H3", "smiles": "COc1cc2C(=O)N(CCN(Cc3ccccc3)C(C)(C)C)c4c(cnc5cc6OCOc6cc45)c2cc1OC"}, {"compound_id": 3257943, "pref_name": "1H-PYRAZOLE-3-CARBOXYLIC ACID, 4,5-DIHYDRO-1-(3-NITROPHENYL)-5-OXO-", "inchikey": "KAUQEIRKYADRME-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N3O5/c14-9-5-8(10(15)16)11-12(9)6-2-1-3-7(4-6)13(17)18/h1-4H,5H2,(H,15,16)", "smiles": "OC(=O)C1=NN(C(=O)C1)c1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3239204, "pref_name": "DOLICHOL", "inchikey": "KEVPZUBEAUSPNJ-OYHKHEHLSA-N", "inchi": "InChI=1S/C100H164O/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-101/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100-101H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3/b82-43+,83-45+,84-47+,85-49+,86-51-,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+,93-65+,94-67+,95-69-,96-71+,97-73+,98-75+,99-77+", "smiles": "CC(CCO)CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)C"}, {"compound_id": 3255602, "pref_name": "1,3,5-TRIAZIN-2(1H)-ONE, TETRAHYDRO-5-(2-HYDROXYETHYL)-1,3-BIS(HYDROXYMETHYL)-", "inchikey": "PGGPMGYZMXPCOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N3O4/c11-2-1-8-3-9(5-12)7(14)10(4-8)6-13/h11-13H,1-6H2", "smiles": "OCCN1CN(CO)C(=O)N(CO)C1"}, {"compound_id": 3246954, "pref_name": "(2R)-1-(3-CHLOROPHENYL)-2-[(1-HYDROXY-2-METHYLPROPAN-2-YL)AMINO]PROPAN-1-ONE", "inchikey": "AKOAEVOSDHIVFX-SECBINFHSA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-/m1/s1", "smiles": "C[C@H](C(=O)c1cccc(c1)Cl)NC(C)(C)CO"}, {"compound_id": 3234149, "pref_name": "CHOLAN-24-OIC ACID, 3,6-DIHYDROXY-, METHYL ESTER, (3ALPHA,5BETA,6ALPHA)-", "inchikey": "BWDRDVHYVJQWBO-QWXHOCAMSA-N", "inchi": "InChI=1S/C25H42O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17+,18-,19+,20+,21+,22+,24-,25-/m1/s1", "smiles": "COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3438467, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 3-METHOXYBENZOATE", "inchikey": "MORPXAAJSGFPFN-XOKHGSTOSA-N", "inchi": "InChI=1S/C18H26O3/c1-12(2)16-9-8-13(3)10-17(16)21-18(19)14-6-5-7-15(11-14)20-4/h5-7,11-13,16-17H,8-10H2,1-4H3/t13-,16+,17-/m1/s1", "smiles": "COc1cccc(c1)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C"}, {"compound_id": 3247974, "pref_name": "CALCIUM DIHYDROXIDE", "inchikey": "AXCZMVOFGPJBDE-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.2H2O/h;2*1H2/q+2;;/p-2", "smiles": "[OH-].[OH-].[Ca++]"}, {"compound_id": 3434346, "pref_name": "4-(3,4-DIMETHYLBENZYLIDENEAMINO)-1-((4-(4,6-DIMETHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "CWCJDISWLBZMET-UVHMKAGCSA-N", "inchi": "InChI=1S/C23H27F3N8S/c1-15-5-6-19(11-16(15)2)13-27-34-20(23(24,25)26)30-33(22(34)35)14-31-7-9-32(10-8-31)21-28-17(3)12-18(4)29-21/h5-6,11-13H,7-10,14H2,1-4H3/b27-13+", "smiles": "Cc1cc(C)nc(n1)N2CCN(CN3N=C(N(\\N=C\\c4ccc(C)c(C)c4)C3=S)C(F)(F)F)CC2"}, {"compound_id": 3231814, "pref_name": "2,4-DIAMINOANISOLE", "inchikey": "BAHPQISAXRFLCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3", "smiles": "COc1ccc(N)cc1N"}, {"compound_id": 3199293, "pref_name": "2,2-DIMETHOXYPROPANE", "inchikey": "HEWZVZIVELJPQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-5(2,6-3)7-4/h1-4H3", "smiles": "COC(C)(C)OC"}, {"compound_id": 3198814, "pref_name": "1,3-BENZENEDIOL, 4-METHYL-5-PENTADECYL-", "inchikey": "CRYTZHPAQMYMOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)18-22(24)19(20)2/h17-18,23-24H,3-16H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCc1c(C)c(O)cc(O)c1"}, {"compound_id": 3232648, "pref_name": "C15 ALCOHOL, 2 EO, 4 PO", "inchikey": "MGTIEDFPXIMXDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-34-24-28(2)36-26-30(4)38-27-31(5)37-25-29(3)35-23-22-33-21-19-32/h28-32H,6-27H2,1-5H3", "smiles": "CCCCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCCOCCO)C)C"}, {"compound_id": 3432996, "pref_name": "TYLOPHORINE SALICYLIC ACID SALT", "inchikey": "OIRJYGVKPPMOLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO4.C7H6O3/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;8-6-4-2-1-3-5(6)7(9)10/h9-12,14H,5-8,13H2,1-4H3;1-4,8H,(H,9,10)", "smiles": "COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(=O)c6ccccc6O"}, {"compound_id": 3438591, "pref_name": "1-[1-(2-FLUOROPHENYL)BUT-3-ENYL]NAPHTHALEN-2-OL", "inchikey": "UZUSANNOYHYIRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FO/c1-2-7-17(16-10-5-6-11-18(16)21)20-15-9-4-3-8-14(15)12-13-19(20)22/h2-6,8-13,17,22H,1,7H2", "smiles": "Oc1ccc2ccccc2c1C(CC=C)c3ccccc3F"}, {"compound_id": 3229480, "pref_name": "DODECA-8,10-DIENOL", "inchikey": "CSWBSLXBXRFNST-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3", "smiles": "CC=CC=CCCCCCCCO"}, {"compound_id": 2126689, "pref_name": "FEDRATINIB", "inchikey": "JOOXLOJCABQBSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)", "smiles": "Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1"}, {"compound_id": 3209787, "pref_name": "8-(4-SULFOPHENYL)OCTANOIC ACID", "inchikey": "KCKCVKAROJRVBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19)", "smiles": "OS(=O)(=O)c1ccc(CCCCCCCC(=O)O)cc1"}, {"compound_id": 3210949, "pref_name": "4-IMIDAZOLIDINONE, 3-ETHYL-5-[(3-ETHYL-2(3H)-BENZOXAZOLYLIDENE)ETHYLIDENE]-1-PHENYL-2-THIOXO-", "inchikey": "JAFSZVFUWRLSPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O2S/c1-3-23-17-12-8-9-13-19(17)27-20(23)15-14-18-21(26)24(4-2)22(28)25(18)16-10-6-5-7-11-16/h5-15H,3-4H2,1-2H3/b18-14-,20-15-", "smiles": "CCN1C(=S)N(/C(=CC=c2/oc3ccccc3n2CC)/C1=O)c1ccccc1"}, {"compound_id": 3204792, "pref_name": "2,2',3,4,4',6-HEXACHLOROBIPHENYL", "inchikey": "SPOPSCCFZQFGDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H", "smiles": "ClC1=CC=C(C(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3214155, "pref_name": "PSEUDOVARDENAFIL", "inchikey": "QAYHPAMSDMZXJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N5O4S/c1-4-9-19-23-15(3)20-22(28)24-21(25-27(19)20)17-14-16(10-11-18(17)31-5-2)32(29,30)26-12-7-6-8-13-26/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,25,28)", "smiles": "CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCCCC1"}, {"compound_id": 3212308, "pref_name": "DEHYDRORETINALDEHYDE", "inchikey": "QHNVWXUULMZJKD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3", "smiles": "O=CC=C(C=CC=C(C=CC1=C(C=CCC1(C)C)C)C)C"}, {"compound_id": 3430746, "pref_name": "(E)-5,6-DIMETHOXY-2-{3-[(PIPERIDIN-1-YL)METHYL]-BENZYLIDENE}-2,3-DIHYDROINDEN-1-ONE ", "inchikey": "YUVGMQGHHQRBBC-UDWIEESQSA-N", "inchi": "InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-7-6-8-18(11-17)16-25-9-4-3-5-10-25/h6-8,11-12,14-15H,3-5,9-10,13,16H2,1-2H3/b20-12+", "smiles": "COc1cc2C\\C(=C/c3cccc(CN4CCCCC4)c3)\\C(=O)c2cc1OC"}, {"compound_id": 3193056, "pref_name": "2-(3-HYDROXY-2-QUINOLYL)-5-PHENYL-1H-INDENE-1,3(2H)-DIONE", "inchikey": "SEMBXXDVPHSLRG-UHFFFAOYSA-N", "inchi": "InChI=1/C24H15NO3/c26-20-13-16-8-4-5-9-19(16)25-22(20)21-23(27)17-11-10-15(12-18(17)24(21)28)14-6-2-1-3-7-14/h1-13,21,26H", "smiles": "O=C1C=2C=CC(=CC2C(=O)C1C3=NC=4C=CC=CC4C=C3O)C=5C=CC=CC5"}, {"compound_id": 3219617, "pref_name": "DEHYDROLINALOOL", "inchikey": "YWTIDNZYLFTNQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h1,7,11H,6,8H2,2-4H3", "smiles": "CC(C)=CCCC(C)(O)C#C"}, {"compound_id": 3214874, "pref_name": "6-AMINO-3-[[4-[(4-AMINOPHENYL)AZO]-6-METHOXY-M-TOLYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "XEOHZCPNNCIHDP-UHFFFAOYSA-N", "inchi": "InChI=1/C24H22N6O5S/c1-13-9-20(21(35-2)12-19(13)28-27-17-7-5-15(25)6-8-17)29-30-23-22(36(32,33)34)10-14-3-4-16(26)11-18(14)24(23)31/h3-12,31H,25-26H2,1-2H3,(H,32,33,34)", "smiles": "O=S(=O)(O)C=1C=C2C=CC(N)=CC2=C(O)C1N=NC3=CC(=C(N=NC4=CC=C(N)C=C4)C=C3OC)C"}, {"compound_id": 3212437, "pref_name": "1,2-DICHLORO-1,1-DIFLUOROETHANE", "inchikey": "SKDFWEPBABSFMG-UHFFFAOYSA-N", "inchi": "InChI=1/C2H2Cl2F2/c3-1-2(4,5)6/h1H2", "smiles": "FC(F)(Cl)CCl"}, {"compound_id": 3437026, "pref_name": "8-(1,1-DIMETHYL-ALLYL)-9,11-DIHYDROXY-3,3-DIMETHYL-5-(3-METHYL-BUT-2-ENYLOXY)-3H-4,7,13-TRIOXA-DIBENZO[A,H]FLUOREN-12-ONE", "inchikey": "TVLDODQYCCAAQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30O7/c1-8-29(4,5)22-19(32)14-18(31)21-23(33)28-26(36-27(21)22)17-13-20(34-12-10-15(2)3)25-16(24(17)35-28)9-11-30(6,7)37-25/h8-11,13-14,31-32H,1,12H2,2-7H3", "smiles": "CC(=CCOc1cc2c3Oc4c(C(=O)c3oc2c5C=CC(C)(C)Oc15)c(O)cc(O)c4C(C)(C)C=C)C"}, {"compound_id": 3435712, "pref_name": "4-(4-FLUOROPHENYL)-1-[1-(2-HYDROXYPHENYL)-3-(4-HYDROXYPHENYL)ALLYLIDENE]SEMICARBAZIDE", "inchikey": "DFQISZQMKJAEAL-SIACRCKJSA-N", "inchi": "InChI=1S/C22H18FN3O3/c23-16-8-10-17(11-9-16)24-22(29)26-25-20(19-3-1-2-4-21(19)28)14-7-15-5-12-18(27)13-6-15/h1-14,27-28H,(H2,24,26,29)/b14-7+,25-20+", "smiles": "Oc1ccc(\\C=C\\C(=N/NC(=O)Nc2ccc(F)cc2)\\c3ccccc3O)cc1"}, {"compound_id": 3203774, "pref_name": "OXABENTRINIL", "inchikey": "YEMRRKGCMRSREH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO3/c1-2-12(11-6-4-3-5-7-11)14-17-10-13-15-8-9-16-13/h1,3-7,13H,8-10H2", "smiles": "C#CC(=NOCC1OCCO1)C1=CC=CC=C1"}, {"compound_id": 3206012, "pref_name": "ETHYL PERFLUOROBUTYL ETHER", "inchikey": "DFUYAWQUODQGFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5F9O/c1-2-16-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3", "smiles": "C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C"}, {"compound_id": 3452668, "pref_name": "(E)-2-(3-(4-(2-(4-(4-NITROPHENYL)PIPERAZIN-1-YL)-2-OXOETHYL)PHENYL)ALLYL)-1H-PYRROLO[3,4-B]QUINOLIN-3(2H)-ONE", "inchikey": "QKCPKMUVKPBDFU-ONEGZZNKSA-N", "inchi": "InChI=1S/C32H29N5O4/c38-30(35-18-16-34(17-19-35)27-11-13-28(14-12-27)37(40)41)20-24-9-7-23(8-10-24)4-3-15-36-22-26-21-25-5-1-2-6-29(25)33-31(26)32(36)39/h1-14,21H,15-20,22H2/b4-3+", "smiles": "[O-][N+](=O)c1ccc(cc1)N2CCN(CC2)C(=O)Cc3ccc(\\C=C\\CN4Cc5cc6ccccc6nc5C4=O)cc3"}, {"compound_id": 3243202, "pref_name": "ISOPENTYL BENZOATE", "inchikey": "MLLAPOCBLWUFAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(C)CCOC(=O)c1ccccc1"}, {"compound_id": 3459806, "pref_name": "6-(3,4-DIMETHOXYPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "PGUIJPOWMMYHJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O5/c1-25-16-8-5-12(9-17(16)26-2)15-10-14(19-18(22)20-15)11-3-6-13(7-4-11)21(23)24/h3-9,15H,10H2,1-2H3,(H,20,22)", "smiles": "COc1ccc(cc1OC)C2CC(=NC(=O)N2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3203048, "pref_name": "CHIPCOTE", "inchikey": "DHKAICYEDDOCRO-UHFFFAOYSA-N", "inchi": "InChI=1S/CN.CH3.Hg/c1-2;;/h;1H3;", "smiles": "C[Hg]C#N"}, {"compound_id": 3247312, "pref_name": "3-(4-AMINO-2-CHLOROPHENYL)-5-(1,1-DIMETHYLETHYL)-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "VDVSMECTBFVDFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClN3O2/c1-12(2,3)10-15-16(11(17)18-10)9-5-4-7(14)6-8(9)13/h4-6H,14H2,1-3H3", "smiles": "CC(C)(C)c1nn(c(=O)o1)c1c(Cl)cc(N)cc1"}, {"compound_id": 3236687, "pref_name": "GLYCEROL, 2-METHYLAMINO DERIV.", "inchikey": "HEQCDGCRHOZAOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO3/c1-5-4(8)3(7)2-6/h3-8H,2H2,1H3", "smiles": "CNC(O)C(O)CO"}, {"compound_id": 3238437, "pref_name": "ACETAMIDE, N-[5-AMINO-2-[(4-NITROPHENYL)AZO]PHENYL]-", "inchikey": "XXYYNENTYVDRBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N5O3/c1-9(20)16-14-8-10(15)2-7-13(14)18-17-11-3-5-12(6-4-11)19(21)22/h2-8H,15H2,1H3,(H,16,20)", "smiles": "CC(=O)Nc1c(ccc(N)c1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3452841, "pref_name": "ETHYL(2R)-2-({[1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}AMINO)-3-PHENYLPROPANOATE", "inchikey": "UDVWINCUTBQVAY-LJQANCHMSA-N", "inchi": "InChI=1S/C24H23F3N2O4/c1-3-29-14-18(21(30)17-11-10-16(13-20(17)29)24(25,26)27)22(31)28-19(23(32)33-4-2)12-15-8-6-5-7-9-15/h5-11,13-14,19H,3-4,12H2,1-2H3,(H,28,31)/t19-/m1/s1", "smiles": "CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C2=CN(CC)c3cc(ccc3C2=O)C(F)(F)F"}, {"compound_id": 3256091, "pref_name": "(2Z,4E)-4-[CYANO(\u0392-D-GLUCOPYRANOSYLOXY)METHYLENE]-2-HEXENEDIOIC ACID (TRIGLOCHININ)", "inchikey": "LABCALMTQNDOAI-UHFFFAOYNA-N", "inchi": "InChI=1/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)", "smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(CC(=O)O)/C=CC(=O)O)/C#N)O)O)O)O"}, {"compound_id": 3259996, "pref_name": "1H,5H,11H-[1]BENZOPYRANO[6,7,8-IJ]QUINOLIZIN-11-ONE, 2,3,6,7-TETRAHYDRO-9-METHYL-", "inchikey": "XHXMPURWMSJENN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO2/c1-10-8-14(18)19-16-12-5-3-7-17-6-2-4-11(15(12)17)9-13(10)16/h8-9H,2-7H2,1H3", "smiles": "Cc1cc(=O)oc2c1cc1CCCN3CCCc2c13"}, {"compound_id": 3226894, "pref_name": "N-OCTYLPYRIDIN-4-AMINE", "inchikey": "RHDWCSIBVZKRRU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22N2/c1-2-3-4-5-6-7-10-15-13-8-11-14-12-9-13/h8-9,11-12H,2-7,10H2,1H3,(H,14,15)", "smiles": "N=1C=CC(=CC1)NCCCCCCCC"}, {"compound_id": 3443254, "pref_name": "N-(3,4-DICHLOROPHENYL)-2-(3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)ACETAMIDE", "inchikey": "LVPWYBOZDOVGIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl2N3O2/c1-10-17(24)22(15-5-3-2-4-14(15)20-10)9-16(23)21-11-6-7-12(18)13(19)8-11/h2-8H,9H2,1H3,(H,21,23)", "smiles": "CC1=Nc2ccccc2N(CC(=O)Nc3ccc(Cl)c(Cl)c3)C1=O"}, {"compound_id": 3432397, "pref_name": "(2E,2'E)-1,1'-(PIPERAZINE-1,4-DIYL)BIS(3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE) ", "inchikey": "PHBFAEGGBMUDPF-FIFLTTCUSA-N", "inchi": "InChI=1S/C28H34N2O8/c1-33-21-15-19(16-22(34-2)27(21)37-5)7-9-25(31)29-11-13-30(14-12-29)26(32)10-8-20-17-23(35-3)28(38-6)24(18-20)36-4/h7-10,15-18H,11-14H2,1-6H3/b9-7+,10-8+", "smiles": "COc1cc(\\C=C\\C(=O)N2CCN(CC2)C(=O)\\C=C\\c3cc(OC)c(OC)c(OC)c3)cc(OC)c1OC"}, {"compound_id": 3220604, "pref_name": "TRANS-2-[[[1-(2-AMINOTHIAZOL-4-YL)-2-[(2-METHYL-4-OXO-1-SULPHOAZETIDIN-3-YL)AMINO]-2-OXOETHYLIDENE]AMINO]OXY]-2-METHYLPROPIONIC ACID", "inchikey": "WZPBZJONDBGPKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)", "smiles": "Nc1nc(cs1)C(=NOC(C)(C)C(O)=O)C(=O)NC2C(=O)N(C2C)S(O)(=O)=O"}, {"compound_id": 3245893, "pref_name": "1-CYCLOHEXYLBIGUANIDE MONOHYDROCHLORIDE", "inchikey": "USGCMNLQYSXCDU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h6H,1-5H2,(H6,9,10,11,12,13)", "smiles": "N=C(N)NC(=N)NC1CCCCC1"}, {"compound_id": 3253806, "pref_name": "OCT-3-ENYL PROPIONATE", "inchikey": "NTQOADMSKSBQCI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h7-8H,3-6,9-10H2,1-2H3", "smiles": "O=C(OCCC=CCCCC)CC"}, {"compound_id": 3239294, "pref_name": "DICYCLOHEXYL SEBACATE", "inchikey": "OQCGQYSHNVXOJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O4/c23-21(25-19-13-7-5-8-14-19)17-11-3-1-2-4-12-18-22(24)26-20-15-9-6-10-16-20/h19-20H,1-18H2", "smiles": "O=C(CCCCCCCCC(=O)OC1CCCCC1)OC1CCCCC1"}, {"compound_id": 3244006, "pref_name": "5-((4-AMINOBENZOYL)AMINO)SALICYLIC ACID", "inchikey": "ANWCFOBHFNQQSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O4/c15-9-3-1-8(2-4-9)13(18)16-10-5-6-12(17)11(7-10)14(19)20/h1-7,17H,15H2,(H,16,18)(H,19,20)", "smiles": "Nc1ccc(cc1)C(=O)Nc1cc(C(=O)O)c(O)cc1"}, {"compound_id": 3445063, "pref_name": "DIISOPROPYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "ZITJCQKDINNFFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27ClN2O4S/c1-12(2)30-23(28)19-14(5)26-15(6)20(24(29)31-13(3)4)21(19)18-11-32-22(27-18)16-7-9-17(25)10-8-16/h7-13,21,26H,1-6H3", "smiles": "CC(C)OC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC(C)C)C"}, {"compound_id": 3431730, "pref_name": "1,1'-(3,3'-(9-OXO-9H-FLUORENE-2,7-DIYL)BIS(AZANEDIYL)BIS(3-OXOPROPANE-3,1-DIYL))BIS(2-(HYDROXYMETHYL)-1-METHYLPIPERIDINIUM)", "inchikey": "BKDMICIBSRKEST-UHFFFAOYSA-P", "inchi": "InChI=1S/C33H44N4O5/c1-36(15-5-3-7-25(36)21-38)17-13-31(40)34-23-9-11-27-28-12-10-24(20-30(28)33(42)29(27)19-23)35-32(41)14-18-37(2)16-6-4-8-26(37)22-39/h9-12,19-20,25-26,38-39H,3-8,13-18,21-22H2,1-2H3/p+2", "smiles": "C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c4cc(NC(=O)CC[N+]5(C)CCCCC5CO)ccc34)CCCCC1CO"}, {"compound_id": 3249510, "pref_name": "7,7'-(CARBONYLDIIMINO)BIS[4-HYDROXY-3-(PHENYLAZO)NAPHTHALENE-2-SULPHONIC] ACID", "inchikey": "XKNUVBQTZXGYHL-UHFFFAOYSA-N", "inchi": "InChI=1/C33H24N6O9S2/c40-31-25-13-11-23(15-19(25)17-27(49(43,44)45)29(31)38-36-21-7-3-1-4-8-21)34-33(42)35-24-12-14-26-20(16-24)18-28(50(46,47)48)30(32(26)41)39-37-22-9-5-2-6-10-22/h1-18,40-41H,(H2,34,35,42)(H,43,44,45)(H,46,47,48)", "smiles": "OS(=O)(=O)c3cc1cc(ccc1c(O)c3N=Nc2ccccc2)NC(=O)Nc4ccc6c(c4)cc(c(N=Nc5ccccc5)c6O)S(O)(=O)=O"}, {"compound_id": 3201222, "pref_name": "GAMMA-CYHALOTHRIN", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "inchi": "InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m0/s1", "smiles": "CC1(C)[C@@H](C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1"}, {"compound_id": 3435516, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DICHLOROBENZOYL)-2-METHYLBENZOFURAN-4-CARBOHYDRAZIDE", "inchikey": "SDRYRDLSDKEROX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Cl2N2O3/c1-12-8-17-16(6-5-7-18(17)28-12)19(26)24-25(21(2,3)4)20(27)13-9-14(22)11-15(23)10-13/h5-11H,1-4H3,(H,24,26)", "smiles": "Cc1oc2cccc(C(=O)NN(C(=O)c3cc(Cl)cc(Cl)c3)C(C)(C)C)c2c1"}, {"compound_id": 3430509, "pref_name": "LINALYL ACETATE", "inchikey": "UWKAYLJWKGQEPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3", "smiles": "CC(=CCCC(C)(OC(=O)C)C=C)C"}, {"compound_id": 3209808, "pref_name": "2-BUTYL-4-METHYL-1,3-DIOXOLANE", "inchikey": "WTZJUXYVLRJTMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-3-4-5-8-9-6-7(2)10-8/h7-8H,3-6H2,1-2H3", "smiles": "O1CC(OC1CCCC)C"}, {"compound_id": 3438384, "pref_name": "(R)-3-(2-((ETHYLAMINO)METHYL)-2,3-DIHYDRO-1H-PYRROLO[1,2-A]INDOL-9-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "HRPFUNZPKWWWBM-OAHLLOKOSA-N", "inchi": "InChI=1S/C24H24N4O2/c1-2-25-13-15-12-19-20(17-10-6-7-11-18(17)28(19)14-15)21-22(24(30)27-23(21)29)26-16-8-4-3-5-9-16/h3-11,15,25H,2,12-14H2,1H3,(H2,26,27,29,30)/t15-/m1/s1", "smiles": "CCNC[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc5n2C1"}, {"compound_id": 3223768, "pref_name": "ERIOCITRIN", "inchikey": "OMQADRGFMLGFJF-MNPJBKLOSA-N", "inchi": "InChI=1/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/s2", "smiles": "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O"}, {"compound_id": 3208480, "pref_name": "POTASSIUM P-VINYLBENZENESULPHONATE", "inchikey": "HWDDJFFLFNQAFQ-UHFFFAOYSA-M", "inchi": "InChI=1/C8H8O3S.K/c1-2-7-3-5-8(6-4-7)12(9,10)11;/h2-6H,1H2,(H,9,10,11);/q;+1/p-1", "smiles": "[K+].[O-]S(=O)(=O)c1ccc(C=C)cc1"}, {"compound_id": 2123634, "pref_name": "DESVENLAFAXINE", "inchikey": "KYYIDSXMWOZKMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3", "smiles": "CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1"}, {"compound_id": 3230190, "pref_name": "1,1-BIS(CINNAMYLOXY)-2-PHENYLETHANE", "inchikey": "KYKTVHZQISJUQV-XOBNHNQQSA-N", "inchi": "InChI=1/C26H26O2/c1-4-12-23(13-5-1)18-10-20-27-26(22-25-16-8-3-9-17-25)28-21-11-19-24-14-6-2-7-15-24/h1-19,26H,20-22H2", "smiles": "O(CC=CC=1C=CC=CC1)C(OCC=CC=2C=CC=CC2)CC=3C=CC=CC3"}, {"compound_id": 3452019, "pref_name": "1-(4-CHLOROBUTYL)-6-NITRO-2-TRIFLUOROMETHYL-1HBENZIMIDAZOLE", "inchikey": "CJQCHCCJLKIXBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClF3N3O2/c13-5-1-2-6-18-10-7-8(19(20)21)3-4-9(10)17-11(18)12(14,15)16/h3-4,7H,1-2,5-6H2", "smiles": "[O-][N+](=O)c1ccc2nc(n(CCCCCl)c2c1)C(F)(F)F"}, {"compound_id": 3249344, "pref_name": "3-FLUOROPHTHALIC ANHYDRIDE", "inchikey": "WWJAZKZLSDRAIV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H3FO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H", "smiles": "O=C1OC(=O)C=2C(F)=CC=CC12"}, {"compound_id": 3241840, "pref_name": "2,6-DIMETHOXYTEREPHTHALIC ACID", "inchikey": "XZZNMOQLQQVIFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O6/c1-15-6-3-5(9(11)12)4-7(16-2)8(6)10(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14)", "smiles": "COc1cc(cc(OC)c1C(=O)O)C(=O)O"}, {"compound_id": 3215924, "pref_name": "2,2'-(ETHYLENEBIS(OXY))BISPROPANE", "inchikey": "MGZCLRWCEUBEGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-7(2)9-5-6-10-8(3)4/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)OCCOC(C)C"}, {"compound_id": 3262048, "pref_name": "FUMONISIN PY4", "inchikey": "PUZDIGQDECBVJT-FLTFDZFMSA-N", "inchi": "InChI=1S/C34H56O14/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-22,24-27,32,36H,5-20H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,24+,25+,26-,27-,32+/m0/s1", "smiles": "CCCC[C@H]([C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)[C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)C[C@H](CCCCCCCC[C@H](O)C(C)=O)C)C"}, {"compound_id": 3194951, "pref_name": "2,4,4,6-TETRABROMOCYCLOHEXA-2,5-DIENONE", "inchikey": "NJQJGRGGIUNVAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Br4O/c7-3-1-6(9,10)2-4(8)5(3)11/h1-2H", "smiles": "BrC1=CC(Br)(Br)C=C(Br)C1=O"}, {"compound_id": 3195880, "pref_name": "2,4-BIS(1-PHENYLETHYL)PHENOL", "inchikey": "RCFAHSGZAAFQJH-UHFFFAOYSA-N", "inchi": "InChI=1/C22H22O/c1-16(18-9-5-3-6-10-18)20-13-14-22(23)21(15-20)17(2)19-11-7-4-8-12-19/h3-17,23H,1-2H3", "smiles": "OC1=CC=C(C=C1C(C=2C=CC=CC2)C)C(C=3C=CC=CC3)C"}, {"compound_id": 3426566, "pref_name": "(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(2-(CARBOXYMETHOXY)ACETOXY)-5A,5B,8,8,11A-PENTAMETHYL-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID ", "inchikey": "NOTNRQZZLMGVGV-PBWYTAEDSA-N", "inchi": "InChI=1S/C34H52O7/c1-20(2)21-10-15-34(29(38)39)17-16-32(6)22(28(21)34)8-9-24-31(5)13-12-25(41-27(37)19-40-18-26(35)36)30(3,4)23(31)11-14-33(24,32)7/h21-25,28H,1,8-19H2,2-7H3,(H,35,36)(H,38,39)/t21-,22+,23-,24+,25-,28+,31-,32+,33+,34-/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)COCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O"}, {"compound_id": 3446786, "pref_name": "ISOPROPYL N,N'-SULFENYL-BIS[2-(4-PHENOXYPHENOXY)ETHYL CARBAMATE]", "inchikey": "TXIPGBLDLMYKAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H40N2O8S/c1-27(2)43-35(39)37(23-25-41-29-15-19-33(20-16-29)45-31-11-7-5-8-12-31)47-38(36(40)44-28(3)4)24-26-42-30-17-21-34(22-18-30)46-32-13-9-6-10-14-32/h5-22,27-28H,23-26H2,1-4H3", "smiles": "CC(C)OC(=O)N(CCOc1ccc(Oc2ccccc2)cc1)SN(CCOc3ccc(Oc4ccccc4)cc3)C(=O)OC(C)C"}, {"compound_id": 3460293, "pref_name": "1-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)-3-(NAPHTHALEN-1-YLOXY)PROPAN-2-OL", "inchikey": "ABEVFEQTVJBSQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O4/c1-12-18-9-17(20(22)23)19(12)10-14(21)11-24-16-8-4-6-13-5-2-3-7-15(13)16/h2-9,14,21H,10-11H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CC(O)COc2cccc3ccccc23"}, {"compound_id": 3438691, "pref_name": "3-[2-(3,4,5-TRIMETHOXYPHENYL)ETHYL]-1,2,4-TRIAZOLE-5-THIONE", "inchikey": "RWYFBWSJPRTGIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O3S/c1-17-9-6-8(7-10(18-2)12(9)19-3)4-5-11-14-13(20)16-15-11/h6-7H,4-5H2,1-3H3", "smiles": "COc1cc(CCC2=NC(=S)N=N2)cc(OC)c1OC"}, {"compound_id": 3219872, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 16 EO", "inchikey": "JIHAEBSEHNXRDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H96O20/c1-2-3-4-5-6-7-8-9-10-11-13-52-15-17-54-19-21-56-23-25-58-27-29-60-31-33-62-35-37-64-39-41-66-43-44-67-42-40-65-38-36-63-34-32-61-30-28-59-26-24-57-22-20-55-18-16-53-14-12-48(51)68-46-47(50)45-49/h47,49-50H,2-46H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 2125683, "pref_name": "ACHN-975", "inchikey": "GOCUUDXEOKIQRU-IXDOHACOSA-N", "inchi": "InChI=1S/C20H23N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-16(15)12-24/h7-10,15-17,24,27H,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/t15-,16+,17-/m1/s1", "smiles": "CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#C[C@@H]2C[C@H]2CO)cc1)C(=O)NO"}, {"compound_id": 3222742, "pref_name": "TRIBROMOCYCLODODECATRIENE", "inchikey": "GGFKYUVGCHUFTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Br3/c13-10-6-4-2-1-3-5-7-11(14)12(15)9-8-10/h1-6,10-12H,7-9H2", "smiles": "BrC1CCC(Br)C(Br)CC=CC=CC=C1"}, {"compound_id": 2323615, "pref_name": "DORZAGLIATIN", "inchikey": "HMUMWSORCUWQJO-QAPCUYQASA-N", "inchi": "InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1", "smiles": "CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O"}, {"compound_id": 3202787, "pref_name": "TRIETHYLENE GLYCOL DIACETATE", "inchikey": "OVOUKWFJRHALDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3", "smiles": "CC(=O)OCCOCCOCCOC(C)=O"}, {"compound_id": 2125727, "pref_name": "ALDOXORUBICIN HYDROCHLORIDE", "inchikey": "NGKHWQPYPXRQTM-UKFSEGPMSA-N", "inchi": "InChI=1S/C37H42N4O13.ClH/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49;/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43);1H/b39-23+;/t17-,20-,22-,27-,32+,37-;/m0./s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl"}, {"compound_id": 3437680, "pref_name": "N2-(4-METHOXYPHENYL)-6-{[4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YLTHIO]METHYL}-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "XTLFFCPAOHYPAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N9OS/c1-34-19-9-7-17(8-10-19)27-23-29-20(28-22(25)30-23)15-35-24-32-31-21(16-11-13-26-14-12-16)33(24)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H3,25,27,28,29,30)", "smiles": "COc1ccc(Nc2nc(N)nc(CSc3nnc(c4ccncc4)n3c5ccccc5)n2)cc1"}, {"compound_id": 3200871, "pref_name": "2-PROPYLHEPTYL-OCTANOAT (CETIOL)", "inchikey": "WHBKVWBGTBULQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-4-7-9-10-12-15-18(19)20-16-17(13-6-3)14-11-8-5-2/h17H,4-16H2,1-3H3", "smiles": "CCCCCCCC(=O)OCC(CCC)CCCCC"}, {"compound_id": 3250502, "pref_name": "2,4-DIMETHYLOCTANE-1,8-DIAMINE", "inchikey": "SQAPJTNHAUBTOP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H24N2/c1-9(5-3-4-6-11)7-10(2)8-12/h9-10H,3-8,11-12H2,1-2H3", "smiles": "NCCCCC(C)CC(C)CN"}, {"compound_id": 3460377, "pref_name": "1-CYCLOPROPYL-6-FLUORO-4-OXO-7-(4-PIPERAZIN-1-YLMETHYL-[1,2,3]TRIAZOL-1-YL)-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLICACID", "inchikey": "WABHGYBUIVRQDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21FN6O3/c21-16-7-14-17(26(13-1-2-13)11-15(19(14)28)20(29)30)8-18(16)27-10-12(23-24-27)9-25-5-3-22-4-6-25/h7-8,10-11,13,22H,1-6,9H2,(H,29,30)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(CN5CCNCC5)nn4"}, {"compound_id": 3200678, "pref_name": "PHENYL 2-METHYL-5-NITROBENZENESULPHONATE", "inchikey": "DUEHZNNBLUTVHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO5S/c1-10-7-8-11(14(15)16)9-13(10)20(17,18)19-12-5-3-2-4-6-12/h2-9H,1H3", "smiles": "Cc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)Oc1ccccc1"}, {"compound_id": 3240631, "pref_name": "2-AZIDO-2-PHENYLACETYL CHLORIDE", "inchikey": "NRSMVAFUFMOXFI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6ClN3O/c9-8(13)7(11-12-10)6-4-2-1-3-5-6/h1-5,7H", "smiles": "[N-]=[N+]=NC(C(=O)Cl)C=1C=CC=CC1"}, {"compound_id": 3239885, "pref_name": "FURALTADONE", "inchikey": "YVQVOQKFMFRVGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2", "smiles": "C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-]"}, {"compound_id": 3193714, "pref_name": "A-CYCLOHEXYLTHIOPHEN-3-ACETIC ACID", "inchikey": "OEEPFYFKBOUIEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2S/c13-12(14)11(10-6-7-15-8-10)9-4-2-1-3-5-9/h6-9,11H,1-5H2,(H,13,14)", "smiles": "O=C(O)C(C1=CSC=C1)C2CCCCC2"}, {"compound_id": 3258859, "pref_name": "4-NITROCATECHOL SULFATE", "inchikey": "XMCCOOONGGUOLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)", "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O"}, {"compound_id": 3198572, "pref_name": "SODIUM N-ACETYL-2-[[2-HYDROXY-3-[(2-METHOXYANILINO)CARBONYL]-1-NAPHTHYL]AZO]SULPHANILATE", "inchikey": "NSVMAAKMLFYIGG-UHFFFAOYSA-M", "inchi": "InChI=1/C26H22N4O7S.Na/c1-15(31)27-17-11-12-23(38(34,35)36)21(14-17)29-30-24-18-8-4-3-7-16(18)13-19(25(24)32)26(33)28-20-9-5-6-10-22(20)37-2;/h3-14,32H,1-2H3,(H,27,31)(H,28,33)(H,34,35,36);/q;+1/p-1", "smiles": "[Na+].O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4S(=O)(=O)[O-])NC(=O)C)=C2O"}, {"compound_id": 3246852, "pref_name": "PERFLUORO-1-DECENE", "inchikey": "IMVVEWPCRIJQCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10F20/c11-1(2(12)13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30", "smiles": "FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3453549, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(TRIFLUOROMETHYL)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "TVBTWJDTNMJEFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClF3N3O/c1-3-11-12(16)13(22(2)21-11)14(23)20-8-9-4-6-10(7-5-9)15(17,18)19/h4-7H,3,8H2,1-2H3,(H,20,23)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(F)(F)F)c1Cl"}, {"compound_id": 3452427, "pref_name": "4-(3-(4-(5-(4-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL-4-METHYLBENZENESULFONATE", "inchikey": "CKADSVXNALEPLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H30N4O5S/c1-24-7-21-31(22-8-24)47(43,44)46-30-19-13-27(14-20-30)36-38-33-6-4-3-5-32(33)37(42)41(36)28-15-9-25(10-16-28)34-23-35(40-39-34)26-11-17-29(45-2)18-12-26/h3-22,35,40H,23H2,1-2H3", "smiles": "COc1ccc(cc1)C2CC(=NN2)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccc(OS(=O)(=O)c7ccc(C)cc7)cc6"}, {"compound_id": 3453801, "pref_name": "N-(3-CHLORO-4-ETHOXYPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "PFNVUFSPSYHZQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClN2O2/c1-3-15-11-6-5-9(7-10(11)12)13-8-14-16-4-2/h5-8H,3-4H2,1-2H3,(H,13,14)", "smiles": "CCO\\N=C\\Nc1ccc(OCC)c(Cl)c1"}, {"compound_id": 3204985, "pref_name": "METHYL 4-(CHLOROMETHYL)BENZOATE", "inchikey": "SATDLKYRVXFXRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3", "smiles": "COC(=O)c1ccc(CCl)cc1"}, {"compound_id": 3234789, "pref_name": "MEZEPINE", "inchikey": "UVWYAZFZHPZJOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2/c1-19-11-6-12-20-14-17-9-3-2-7-15(17)13-16-8-4-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3", "smiles": "CNCCCN1Cc2ccccc2Cc3ccccc13"}, {"compound_id": 3455600, "pref_name": "5-(4-BENZYLOXYPHENYL)-1-ISOPROPYLIMIDAZOLE", "inchikey": "IYWVWLRKRLZEPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O/c1-15(2)21-14-20-12-19(21)17-8-10-18(11-9-17)22-13-16-6-4-3-5-7-16/h3-12,14-15H,13H2,1-2H3", "smiles": "CC(C)n1cncc1c2ccc(OCc3ccccc3)cc2"}, {"compound_id": 3227454, "pref_name": "CALCIUM MONTANATE", "inchikey": "UTOPWMOLSKOLTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O2.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30;/h2-27H2,1H3,(H,29,30);/q;+2/p-1", "smiles": "[Ca++].CCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O"}, {"compound_id": 3194838, "pref_name": "FURFURAL", "inchikey": "HYBBIBNJHNGZAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H", "smiles": "O=Cc1ccco1"}, {"compound_id": 3236734, "pref_name": "ISOPROPYL PHENYLACETATE", "inchikey": "SSMBXPJYHMZLOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-9(2)13-11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "CC(C)OC(=O)Cc1ccccc1"}, {"compound_id": 3226652, "pref_name": "PERFLUOROOCTANESULFONAMIDE (PFOSA)", "inchikey": "RRRXPPIDPYTNJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)", "smiles": "FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)F)C(F)(F)S(=O)(N)=O"}, {"compound_id": 3259502, "pref_name": "ERYTHROMYCIN A METHOXIME", "inchikey": "HPZGUSZNXKOMCQ-IHVPCWAGSA-N", "inchi": "InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28+/t19-,20?,21+,22?,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36-,37?,38-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=N/OC)[C@H](C)[C@@H](O)[C@]1(C)O"}, {"compound_id": 3233159, "pref_name": "2-PYRIDINAMINE, N-METHYL- (9CI)", "inchikey": "SVEUVITYHIHZQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c1-7-6-4-2-3-5-8-6/h2-5H,1H3,(H,7,8)", "smiles": "CNc1ncccc1"}, {"compound_id": 3441566, "pref_name": "(E/Z)-13-(PROPOXYIMINO)AZACYCLOHEXADECAN-2-ONE ", "inchikey": "RIDILXJDPSBBQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34N2O2/c1-2-16-22-20-17-12-9-7-5-3-4-6-8-10-14-18(21)19-15-11-13-17/h2-16H2,1H3,(H,19,21)", "smiles": "CCCO\\N=C/1\\CCCCCCCCCCC(=O)NCCC1"}, {"compound_id": 3460009, "pref_name": "(2Z,4Z)-8-METHYL-N-O-TOLYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "JOSAUWXCCHQZHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4S/c1-12-7-8-17-14(9-12)10-15-11-20-23-19(24-18(15)21-17)22-16-6-4-3-5-13(16)2/h3-11H,1-2H3,(H,22,23)", "smiles": "Cc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4ccccc4C"}, {"compound_id": 3454763, "pref_name": "ALPHA-ELEMOL", "inchikey": "GFJIQNADMLPFOW-VNHYZAJKSA-N", "inchi": "InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1", "smiles": "CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O"}, {"compound_id": 3223653, "pref_name": "ACETIC ACID, 2,2,2-TRICHLORO-, METHYL ESTER", "inchikey": "VHFUHRXYRYWELT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3Cl3O2/c1-8-2(7)3(4,5)6/h1H3", "smiles": "COC(=O)C(Cl)(Cl)Cl"}, {"compound_id": 3228959, "pref_name": "HEXAPROPYMATE [INN:BAN:DCF]", "inchikey": "MIRHIEAGDGUXKL-UHFFFAOYSA-N", "inchi": 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"CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](C=CC=C[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC1=O)C(=O)O)C(=O)O"}, {"compound_id": 3260744, "pref_name": "SILICATE(2-), HEXAFLUORO-, DISODIUM, REACTION PRODUCTS WITH LITHIUM MAGNESIUM SODIUM SILICATE", "inchikey": "AZJYLVAUMGUUBL-UHFFFAOYSA-A", "inchi": "InChI=1S/18FH.16Mg.10Na.6O10Si4.3O2Si/c;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12;3*1-3-2/h18*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;16*+2;10*+1;6*-4;;;/p-18", "smiles": 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"inchikey": "WZHKXNSOCOQYQX-PXILECETSA-N", "inchi": "InChI=1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/t27-,34-,37-,38?,39+,40-/m0/s1", "smiles": "C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc3[nH]cnc3)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NC(Cc6ccccc6)C(=O)N[C@@H](CCCCN)C(N)=O"}, {"compound_id": 3222458, "pref_name": "PROPANEDIOIC ACID, [(4-METHOXYPHENYL)METHYLENE]-, DIMETHYL ESTER", "inchikey": "JMFYZMAVUHNCPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3", "smiles": "COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OC"}, {"compound_id": 3206330, "pref_name": "7-[4,5-DIHYDRO-3-METHYL-5-OXO-4-(PHENYLAZO)-1H-PYRAZOL-1-YL]-3-HYDROXYNAPHTHALENE-1-SULPHONIC ACID", "inchikey": "JKSAMORUXOGBSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16N4O5S/c1-12-19(22-21-14-5-3-2-4-6-14)20(26)24(23-12)15-8-7-13-9-16(25)11-18(17(13)10-15)30(27,28)29/h2-11,19,25H,1H3,(H,27,28,29)", "smiles": "O=C1N(N=C(C)C1N=NC=2C=CC=CC2)C3=CC=C4C=C(O)C=C(C4=C3)S(=O)(=O)O"}, {"compound_id": 3245985, "pref_name": "COBALT CHLORIDE", "inchikey": "GVPFVAHMJGGAJG-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Co/h2*1H;/q;;+2/p-2", "smiles": "[Cl-].[Cl-].[Co++]"}, {"compound_id": 3445653, "pref_name": "REL-DIPHENYL-3-AZABICYCLO[3.3.1]NONANE-9-ONE-4-AMINOBENZOYL HYDRAZONE", "inchikey": "BYSOUFCDHNRSRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4O/c28-21-16-14-20(15-17-21)27(32)31-30-26-22-12-7-13-23(26)25(19-10-5-2-6-11-19)29-24(22)18-8-3-1-4-9-18/h1-6,8-11,14-17,22-25,29H,7,12-13,28H2,(H,31,32)", "smiles": "Nc1ccc(cc1)C(=O)NN=C2C3CCCC2C(NC3c4ccccc4)c5ccccc5"}, {"compound_id": 3454065, "pref_name": "N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)-N'-HYDROXYFORMIMIDAMIDE", "inchikey": "ZHRQTUQLSYYAQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Cl2N2O/c1-2-3-8-9(11)4-7(5-10(8)12)13-6-14-15/h1,4-6,15H,3H2,(H,13,14)", "smiles": "O\\N=C\\Nc1cc(Cl)c(CC#C)c(Cl)c1"}, {"compound_id": 3202021, "pref_name": "4-METHYL-4-PHENYLPENTAN-2-OL", "inchikey": "NCYQVRNLBAYSLE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3", "smiles": "OC(C)CC(C=1C=CC=CC1)(C)C"}, {"compound_id": 3240180, "pref_name": "1,4-DIBROMO-2,5-BIS(DIBROMOMETHYL)BENZENE", "inchikey": "KLEOTAJNEAAHOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Br6/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2,7-8H", "smiles": "BrC(Br)c1cc(Br)c(cc1Br)C(Br)Br"}, {"compound_id": 3211042, "pref_name": "THIOPHENE, 2-BROMO-", "inchikey": "TUCRZHGAIRVWTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3BrS/c5-4-2-1-3-6-4/h1-3H", "smiles": "Brc1cccs1"}, {"compound_id": 3262331, "pref_name": "TRANS-3'-HYDROXYCOTININE", "inchikey": "XOKCJXZZNAUIQN-DTWKUNHWSA-N", "inchi": "InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1", "smiles": "CN1[C@@H](C[C@@H](O)C1=O)C1=CN=CC=C1"}, {"compound_id": 3441653, "pref_name": "4-CHLORO-3-NITRO-BENZENESULFONIC ACID 2-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER", "inchikey": "XXYOTDROGUSUCC-UXLTUWBVSA-N", "inchi": "InChI=1S/C35H29Cl2NO13S/c1-44-29-10-19(11-30(45-2)33(29)46-3)31-21-13-27-28(50-17-49-27)14-22(21)32(23-16-48-34(39)35(23,31)37)47-15-18-6-4-5-7-26(18)51-52(42,43)20-8-9-24(36)25(12-20)38(40)41/h4-14,23,31-32H,15-17H2,1-3H3/t23-,31-,32+,35-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccccc5OS(=O)(=O)c6ccc(Cl)c(c6)[N+](=O)[O-])[C@H]7COC(=O)[C@]27Cl"}, {"compound_id": 2128068, "pref_name": "RITODRINE", "inchikey": "IOVGROKTTNBUGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3", "smiles": "CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1"}, {"compound_id": 3453468, "pref_name": "METHYL 2-(2-((3-(4-CHLOROPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "LFLNHRBZKSNDEG-XSFVSMFZSA-N", "inchi": "InChI=1S/C23H23ClN2O4/c1-15-21(16-9-11-18(24)12-10-16)25-26(2)22(15)30-13-17-7-5-6-8-19(17)20(14-28-3)23(27)29-4/h5-12,14H,13H2,1-4H3/b20-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(Cl)cc3"}, {"compound_id": 3227448, "pref_name": "AMINES, C18 SATURATED 13 EO", "inchikey": "SKLCSKDLFFLXAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H91NO13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-46-21-23-48-25-27-50-29-31-52-33-35-54-37-39-56-41-43-58-44-42-57-40-38-55-36-34-53-32-30-51-28-26-49-24-22-47-20-18-45/h2-45H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3240262, "pref_name": "6-CHLORO-1,3-DIMETHYLURACIL", "inchikey": "VATQPUHLFQHDBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,1-2H3", "smiles": "Cn1c(Cl)cc(=O)n(C)c1=O"}, {"compound_id": 3439803, "pref_name": "8-(3-FLUOROBENZYLOXY)-5,6-DIHYDRO-4HBENZO[F][1,2,4]TRIAZOLO[4,3-A]AZEPINE", "inchikey": "YQVQOPVCWFNKKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16FN3O/c19-15-5-1-3-13(9-15)11-23-16-7-8-17-14(10-16)4-2-6-18-21-20-12-22(17)18/h1,3,5,7-10,12H,2,4,6,11H2", "smiles": "Fc1cccc(COc2ccc3c(CCCc4nncn34)c2)c1"}, {"compound_id": 3260099, "pref_name": "1-BROMO-1,1,2,2-TETRAFLUOROOCTANE", "inchikey": "JBQWCKCORXWVOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13BrF4/c1-2-3-4-5-6-7(10,11)8(9,12)13/h2-6H2,1H3", "smiles": "CCCCCCC(F)(F)C(F)(F)Br"}, {"compound_id": 3217724, "pref_name": "3-HYDROXY-ROPIVACAINE", "inchikey": "IXOVDWXTIIYVOJ-AWEZNQCLSA-N", "inchi": "InChI=1S/C17H26N2O2/c1-4-10-19-11-6-5-7-14(19)17(21)18-16-12(2)8-9-15(20)13(16)3/h8-9,14,20H,4-7,10-11H2,1-3H3,(H,18,21)/t14-/m0/s1", "smiles": "CCCN1CCCC[C@H]1C(=Nc1c(C)ccc(c1C)O)O"}, {"compound_id": 3223389, "pref_name": "ETRABAMINE", "inchikey": "YDSVAKPJAOSZJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2S/c1-9-6-2-3-7-8(4-6)11-5-10-7/h5-6,9H,2-4H2,1H3", "smiles": "CNC1CCc2ncsc2C1"}, {"compound_id": 3454206, "pref_name": "2-(3-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-METHOXY-N,N-DIMETHYLACETAMIDE", "inchikey": "RWPCPPRBMBKCNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3/c1-14-9-10-15(2)18(11-14)24-13-16-7-6-8-17(12-16)19(23-5)20(22)21(3)4/h6-12,19H,13H2,1-5H3", "smiles": "COC(C(=O)N(C)C)c1cccc(COc2cc(C)ccc2C)c1"}, {"compound_id": 3442558, "pref_name": "3-PHENYLPENTACYCLO[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-4-AMINE", "inchikey": "OPWWFTVBORMGFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N/c18-16-14-11-6-9-10-7-12(13(9)14)17(16,15(10)11)8-4-2-1-3-5-8/h1-5,9-16H,6-7,18H2", "smiles": "NC1C2C3CC4C5CC(C24)C1(C35)c6ccccc6"}, {"compound_id": 3428456, "pref_name": "(Z)-METHYL 4-((5-((3-BENZYL-1-BUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-2-BUTYL-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "NVNWLRVYOZFSBO-DIBXZPPDSA-N", "inchi": "InChI=1S/C31H36N4O4/c1-4-6-13-28-32-20-26(34(28)21-24-14-16-25(17-15-24)30(37)39-3)19-27-29(36)33(18-7-5-2)31(38)35(27)22-23-11-9-8-10-12-23/h8-12,14-17,19-20H,4-7,13,18,21-22H2,1-3H3/b27-19-", "smiles": "CCCCN1C(=O)N(Cc2ccccc2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3201805, "pref_name": "C9 ALCOHOL, PREDOMINATELY LINEAR, 16 EO", "inchikey": "YOGQFVCMCMHMER-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H84O17/c1-2-3-4-5-6-7-8-10-43-12-14-45-16-18-47-20-22-49-24-26-51-28-30-53-32-34-55-36-38-57-40-41-58-39-37-56-35-33-54-31-29-52-27-25-50-23-21-48-19-17-46-15-13-44-11-9-42/h42H,2-41H2,1H3", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3456649, "pref_name": "(E/Z)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(THIOPHEN-2-YL)METHANONE O-METHYL OXIME", "inchikey": "BKCFERQFFHZYPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO2S/c1-15-10-11-16(2)19(13-15)24-14-17-7-4-5-8-18(17)21(22-23-3)20-9-6-12-25-20/h4-13H,14H2,1-3H3", "smiles": "CO\\N=C(\\c1cccs1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3433787, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-FLUOROETHYL OXALATE", "inchikey": "GOSMVCMKCZQYOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10BrClF4N2O4/c18-12-11(7-24)13(9-1-3-10(19)4-2-9)25(14(12)17(21,22)23)8-29-16(27)15(26)28-6-5-20/h1-4H,5-6,8H2", "smiles": "FCCOC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3225455, "pref_name": "1-AZA-6,9-DICHLORO-2-METHOXYACRIDINE", "inchikey": "KHPZCNJKNIHKPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2N2O/c1-18-11-5-4-9-13(17-11)12(15)8-3-2-7(14)6-10(8)16-9/h2-6H,1H3", "smiles": "COc1nc2c(Cl)c3c(cc(Cl)cc3)nc2cc1"}, {"compound_id": 3217665, "pref_name": "EMORFAZONE", "inchikey": "URJQOOISAKEBKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O3/c1-3-17-10-9(8-12-13(2)11(10)15)14-4-6-16-7-5-14/h8H,3-7H2,1-2H3", "smiles": "CCOc1c(cnn(C)c1=O)N1CCOCC1"}, {"compound_id": 3202710, "pref_name": "C12 ALCOHOL, 4 EO, 3 PO", "inchikey": "KRWOIXJVYFNJMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60O8/c1-5-6-7-8-9-10-11-12-13-14-16-34-24-27(2)36-26-29(4)37-25-28(3)35-23-22-33-21-20-32-19-18-31-17-15-30/h27-30H,5-26H2,1-4H3", "smiles": "CCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 2127910, "pref_name": "PRIMAQUINE", "inchikey": "INDBQLZJXZLFIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3", "smiles": "COc1cc(NC(C)CCCN)c2ncccc2c1"}, {"compound_id": 3238622, "pref_name": "BAPTIFOLINE", "inchikey": "AOOCSKCGZYCEJX-HKUMRIAESA-N", "inchi": "InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12-,14-/m1/s1", "smiles": "C1CN2C[C@@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O"}, {"compound_id": 3205296, "pref_name": "METHYL HYDROGEN 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATE", "inchikey": "JPXPPUOCSLMCHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)", "smiles": "COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(O)=O"}, {"compound_id": 3435196, "pref_name": "3-(ACETAMIDOMETHYL)-N-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "LMBDSULDALWCDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Cl2N6O3/c1-11-7-13(22)8-15(20(31)24-3)18(11)27-21(32)17-9-14(10-26-12(2)30)28-29(17)19-16(23)5-4-6-25-19/h4-9H,10H2,1-3H3,(H,24,31)(H,26,30)(H,27,32)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(CNC(=O)C)nn2c3ncccc3Cl"}, {"compound_id": 3440597, "pref_name": "2-(8-METHOXY-3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALENE-2-YLAMINO)-ETHYL-4-ACETAMIDO BENZOATE", "inchikey": "BCHIMVYUIZCOJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O6/c1-13-20(22(28)19-17(21(13)27)5-4-6-18(19)30-3)24-11-12-31-23(29)15-7-9-16(10-8-15)25-14(2)26/h4-10,24H,11-12H2,1-3H3,(H,25,26)", "smiles": "COc1cccc2C(=O)C(=C(NCCOC(=O)c3ccc(NC(=O)C)cc3)C(=O)c12)C"}, {"compound_id": 3217053, "pref_name": "MONOTRIISOPROPANOLAMINE", "inchikey": "NHIRIMBKJDSLBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21NO3/c11-7-1-4-10(5-2-8-12)6-3-9-13/h11-13H,1-9H2", "smiles": "OCCCN(CCCO)CCCO"}, {"compound_id": 3229049, "pref_name": "PROPANOIC ACID, 2-HYDROXY-, OCTYL ESTER, (2S)-", "inchikey": "SFBIZPBTKROSDE-JTQLQIEISA-N", "inchi": "InChI=1S/C11H22O3/c1-3-4-5-6-7-8-9-14-11(13)10(2)12/h10,12H,3-9H2,1-2H3/t10-/m0/s1", "smiles": "CCCCCCCCOC(=O)[C@H](C)O"}, {"compound_id": 3453137, "pref_name": "CUBYLAMINE", "inchikey": "USXYBDQWZXOAGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N/c9-8-5-2-1-3(5)7(8)4(1)6(2)8/h1-7H,9H2", "smiles": "NC12C3C4C5C(C1C35)C24"}, {"compound_id": 3207048, "pref_name": "(+)-4-(2-METHYLBUTYL)PHENYL 4-(DODECYLOXY)BENZOATE", "inchikey": "KOWGBOBLPFEEBC-UHFFFAOYSA-N", "inchi": "InChI=1/C30H44O3/c1-4-6-7-8-9-10-11-12-13-14-23-32-28-21-17-27(18-22-28)30(31)33-29-19-15-26(16-20-29)24-25(3)5-2/h15-22,25H,4-14,23-24H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)CC(C)CC)C2=CC=C(OCCCCCCCCCCCC)C=C2"}, {"compound_id": 3204751, "pref_name": "SIB 1508Y", "inchikey": "NUPUDYKEEJNZRG-LBPRGKRZSA-N", "inchi": "InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3/t12-/m0/s1", "smiles": "CN1CCC[C@H]1c2cncc(c2)C#C"}, {"compound_id": 3446941, "pref_name": "N-ETHYL-1-METHYL-3-(PROP-2-YNYLOXY)-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "TXZIJXGMPOZSRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O2/c1-5-8-16(7-3)13(17)11-10-15(4)14-12(11)18-9-6-2/h2,10H,5,7-9H2,1,3-4H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCC#C"}, {"compound_id": 3193998, "pref_name": "(2Z)-(5-AMINO-1,2,4-THIADIAZOL-3-YL){[(1-TERT-BUTOXY-2-METHYL-1-OXOPROPAN-2-YL)OXY]IMINO}ACETIC ACID", "inchikey": "BWCJDZVONAOWHO-UUASQNMZSA-N", "inchi": "InChI=1S/C12H18N4O5S/c1-11(2,3)20-9(19)12(4,5)21-15-6(8(17)18)7-14-10(13)22-16-7/h1-5H3,(H,17,18)(H2,13,14,16)/b15-6-", "smiles": "CC(C)(C)OC(=O)C(C)(C)ON=C(/C(O)=O)C1=NSC(N)=N1"}, {"compound_id": 3247467, "pref_name": "HARPAGOSIDE", "inchikey": "KVRQGMOSZKPBNS-FMHLWDFHSA-N", "inchi": "InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1", "smiles": "C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4"}, {"compound_id": 3437938, "pref_name": "(Z)-3-(4-HYDROXYBENZYLIDENE)-2-(4-HYDROXYPHENYL)-6,7-DIMETHOXYCHROMAN-4-ONE", "inchikey": "INBKPFSRTZHKSP-YBFXNURJSA-N", "inchi": "InChI=1S/C24H20O6/c1-28-21-12-18-20(13-22(21)29-2)30-24(15-5-9-17(26)10-6-15)19(23(18)27)11-14-3-7-16(25)8-4-14/h3-13,24-26H,1-2H3/b19-11+", "smiles": "COc1cc2OC(\\C(=C\\c3ccc(O)cc3)\\C(=O)c2cc1OC)c4ccc(O)cc4"}, {"compound_id": 3217039, "pref_name": "PERFLUOROUNDECANE", "inchikey": "VCIVYCHKSHULON-UHFFFAOYSA-N", "inchi": "InChI=1S/C11F24/c12-1(13,2(14,15)4(18,19)6(22,23)8(26,27)10(30,31)32)3(16,17)5(20,21)7(24,25)9(28,29)11(33,34)35", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3215129, "pref_name": "1,2,3,6-TETRAHYDRO-4-(P-TOLYL)PYRIDINIUM CHLORIDE", "inchikey": "QZVMFWDPMROZEK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15N.ClH/c1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;/h2-6,13H,7-9H2,1H3;1H", "smiles": "[Cl-].C1=CC(=CC=C1C2=CC[NH2+]CC2)C"}, {"compound_id": 3243323, "pref_name": "2-PHENYLETHYL OXOACETATE", "inchikey": "FMQUUOZOHJGBLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c11-8-10(12)13-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2", "smiles": "O=CC(=O)OCCc1ccccc1"}, {"compound_id": 2130461, "pref_name": "LISDEXAMFETAMINE", "inchikey": "VOBHXZCDAVEXEY-JSGCOSHPSA-N", "inchi": "InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1", "smiles": "C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN"}, {"compound_id": 3249047, "pref_name": "1,4-DIMETHOXYANTHRAQUINONE", "inchikey": "HWHFKYJAAJPFQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-11-7-8-12(20-2)14-13(11)15(17)9-5-3-4-6-10(9)16(14)18/h3-8H,1-2H3", "smiles": "COC1=C2C(=C(C=C1)OC)C(=O)C3=CC=CC=C3C2=O"}, {"compound_id": 3223535, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(7-METHOXY-4-OXO-3-PHENYLCHROMEN-8-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "FELLBQGDKVLDHZ-XTLXVGOWSA-N", "inchi": "InChI=1S/C22H20O10/c1-29-13-8-7-11-14(23)12(10-5-3-2-4-6-10)9-30-18(11)19(13)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1", "smiles": "COc1ccc2c(=O)c(coc2c1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccccc1"}, {"compound_id": 3207521, "pref_name": "5-HYDROXY-4-(((6-HYDROXY-2-NAPHTHYL)SULPHONYL)AMINO)NAPHTHALENE-1,7-DISULPHONIC ACID", "inchikey": "GOSKXOUVLIDYTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO10S3/c22-13-3-1-12-8-14(4-2-11(12)7-13)32(24,25)21-17-5-6-19(34(29,30)31)16-9-15(33(26,27)28)10-18(23)20(16)17/h1-10,21-23H,(H,26,27,28)(H,29,30,31)", "smiles": "Oc1cc2c(cc1)cc(cc2)S(=O)(=O)Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3456024, "pref_name": "2-(N-(4-ETHOXY-6-METHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N,N-DIMETHYLNICOTINAMIDE", "inchikey": "YKTCPPOEHRTVEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N6O6S/c1-5-28-12-9-11(27-4)18-15(19-12)20-16(24)21-29(25,26)13-10(7-6-8-17-13)14(23)22(2)3/h6-9H,5H2,1-4H3,(H2,18,19,20,21,24)", "smiles": "CCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1"}, {"compound_id": 3210837, "pref_name": "PRAMOCAINE (PRAMOXINE)", "inchikey": "DQKXQSGTHWVTAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3", "smiles": "CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1"}, {"compound_id": 3209544, "pref_name": "VALIFENALATE", "inchikey": "DBXFMOWZRXXBRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)", "smiles": "COC(=O)CC(NC(=O)C(NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1"}, {"compound_id": 3434922, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "PZICQRYGPZNNHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F4IN2O2S/c1-19(2,10-30-3)27-18(29)16-12(5-4-6-14(16)25)17(28)26-15-9-11(20(22,23)24)7-8-13(15)21/h4-9H,10H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2cc(ccc2F)C(F)(F)F"}, {"compound_id": 3431207, "pref_name": "LINEAROL", "inchikey": "FOSUPIBQARPELG-IQPYEDJSSA-N", "inchi": "InChI=1S/C22H34O4/c1-13-10-22-11-15(13)5-6-16(22)20(3)8-7-18(24)21(4,12-26-14(2)23)17(20)9-19(22)25/h15-19,24-25H,1,5-12H2,2-4H3/t15-,16-,17+,18+,19-,20-,21+,22+/m0/s1", "smiles": "CC(=O)OC[C@@]1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC4=C)[C@@H](O)C[C@@H]12"}, {"compound_id": 3449918, "pref_name": "RAC-(E)-2-(2-((1-(3-CHLOROPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "NIAQRYXCMJNYSJ-LPYMAVHISA-N", "inchi": "InChI=1S/C19H21ClN2O3/c1-13(14-8-6-9-16(20)11-14)22-25-12-15-7-4-5-10-17(15)18(24-3)19(23)21-2/h4-11,18H,12H2,1-3H3,(H,21,23)/b22-13+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2cccc(Cl)c2"}, {"compound_id": 3445592, "pref_name": "6,8-DIBROMO-3-(5-METHYLBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "QQLBSRBLIKHJDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13Br2N3OS/c1-12-7-8-18-17(9-12)25-22(29-18)27-20(13-5-3-2-4-6-13)26-19-15(21(27)28)10-14(23)11-16(19)24/h2-11H,1H3", "smiles": "Cc1ccc2sc(nc2c1)N3C(=O)c4cc(Br)cc(Br)c4N=C3c5ccccc5"}, {"compound_id": 3251513, "pref_name": "4-METHYLOXAZOLE-5-CARBONITRILE", "inchikey": "JZSLPQXOLZCAME-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2O/c1-4-5(2-6)8-3-7-4/h3H,1H3", "smiles": "Cc1ncoc1C#N"}, {"compound_id": 3446644, "pref_name": "2,2-DIBROMO-1-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)CYCLOPROPANECARBOXAMIDE", "inchikey": "AUMWWFVMADHEBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br2F3N3OS/c1-6(2-7(6,9)10)3(17)14-5-16-15-4(18-5)8(11,12)13/h2H2,1H3,(H,14,16,17)", "smiles": "CC1(CC1(Br)Br)C(=O)Nc2nnc(s2)C(F)(F)F"}, {"compound_id": 3449701, "pref_name": "3-DETIGLOYLISOSWIETENINE", "inchikey": "OLQNQNSOTKDIEJ-RAFNXFDHSA-N", "inchi": "InChI=1S/C27H34O8/c1-25(2)20(19(29)24(32)33-5)27(4)16-6-8-26(3)17(14(16)10-15(21(25)30)22(27)31)11-18(28)35-23(26)13-7-9-34-12-13/h7,9-10,12,15-17,19-21,23,29-30H,6,8,11H2,1-5H3/t15-,16-,17-,19+,20-,21+,23-,26+,27+/m0/s1", "smiles": "COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](O)[C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c5cocc5)[C@@]1(C)C2=O"}, {"compound_id": 3449528, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-(ISOPROPYLTHIO)PHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "JVHHNIVYKYQAAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17F2NOS/c1-11(2)23-13-8-6-12(7-9-13)16-10-22-18(21-16)17-14(19)4-3-5-15(17)20/h3-9,11,16H,10H2,1-2H3", "smiles": "CC(C)Sc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3442528, "pref_name": "3-TERT-BUTYL-1-METHYL-1-[3-PHENYL-3-(4-TRIFLUOROMETHYL-PHENOXY)-PROPYL]-THIOUREA", "inchikey": "BSVGYICIVYGCPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27F3N2OS/c1-21(2,3)26-20(29)27(4)15-14-19(16-8-6-5-7-9-16)28-18-12-10-17(11-13-18)22(23,24)25/h5-13,19H,14-15H2,1-4H3,(H,26,29)", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)C(=S)NC(C)(C)C"}, {"compound_id": 3236002, "pref_name": "TAMERIDONE", "inchikey": "OJOSYHJYEWUYGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N6O2/c1-25-20-19(21(29)26(2)22(25)30)28(14-24-20)12-11-27-9-7-15(8-10-27)17-13-23-18-6-4-3-5-16(17)18/h3-6,13-15,23H,7-12H2,1-2H3", "smiles": "CN1C(=O)N(C)c2ncn(CCN3CCC(CC3)c4c[nH]c5ccccc45)c2C1=O"}, {"compound_id": 3201937, "pref_name": "PERFLUORO-2,5,8,11-TETRAOXADODECANE", "inchikey": "AVSJNFOUJLIQJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F18O4/c9-1(10,27-3(13,14)5(17,18)29-7(21,22)23)2(11,12)28-4(15,16)6(19,20)30-8(24,25)26", "smiles": "FC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F"}, {"compound_id": 3258820, "pref_name": "3-METHYL-2-[3-(3-METHYL-3H-BENZOXAZOL-2-YLIDENE)PROP-1-ENYL]BENZOXAZOLIUM IODIDE", "inchikey": "PXGXZGVGEDLSMW-UHFFFAOYSA-M", "inchi": "InChI=1/C19H17N2O2.HI/c1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19;/h3-13H,1-2H3;1H/q+1;/p-1", "smiles": "[I-].O1C=2C=CC=CC2N(C1=CC=CC=3OC=4C=CC=CC4[N+]3C)C"}, {"compound_id": 3438300, "pref_name": "7-CHLORO-3-(1-(4-CHLOROPHENYL)ETHYLIDENEAMINO)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "QEMPPLYFBCTNDR-VULFUBBASA-N", "inchi": "InChI=1S/C22H15Cl2N3O/c1-14(15-7-9-17(23)10-8-15)26-27-21(16-5-3-2-4-6-16)25-20-13-18(24)11-12-19(20)22(27)28/h2-13H,1H3/b26-14+", "smiles": "C\\C(=N/N1C(=O)c2ccc(Cl)cc2N=C1c3ccccc3)\\c4ccc(Cl)cc4"}, {"compound_id": 3198251, "pref_name": "1-AMINO-4-[[5-[(2-HYDROXYETHYL)SULPHONYL]-2-METHOXYPHENYL]AMINO]ANTHRAQUINONE", "inchikey": "CNCQCRCJZPZPKA-UHFFFAOYSA-N", "inchi": "InChI=1/C23H20N2O6S/c1-31-19-9-6-13(32(29,30)11-10-26)12-18(19)25-17-8-7-16(24)20-21(17)23(28)15-5-3-2-4-14(15)22(20)27/h2-9,12,25-26H,10-11,24H2,1H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(N)C13)NC4=CC(=CC=C4OC)S(=O)(=O)CCO"}, {"compound_id": 3459611, "pref_name": "2-AMINO-4-[6-METHYL-2-PHENOXYQUINOLIN-3-YL]-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "OATDHVBVDGACAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25N3O3/c1-16-9-10-21-17(11-16)12-19(27(31-21)33-18-7-5-4-6-8-18)24-20(15-29)26(30)34-23-14-28(2,3)13-22(32)25(23)24/h4-12,24H,13-14,30H2,1-3H3", "smiles": "Cc1ccc2nc(Oc3ccccc3)c(cc2c1)C4C(=C(N)OC5=C4C(=O)CC(C)(C)C5)C#N"}, {"compound_id": 3252501, "pref_name": "ADEFOVIR DIPIVOXIL", "inchikey": "WOZSCQDILHKSGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)", "smiles": "CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc12)OCOC(=O)C(C)(C)C"}, {"compound_id": 3248090, "pref_name": "2-(HYDROXYMETHYL)-2-METHYLPENTYL 2-(HYDROXYMETHYL)-2-METHYLVALERATE", "inchikey": "WXCVYDAVMKYAPF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O4/c1-5-7-13(3,9-15)11-18-12(17)14(4,10-16)8-6-2/h15-16H,5-11H2,1-4H3", "smiles": "O=C(OCC(C)(CO)CCC)C(C)(CO)CCC"}, {"compound_id": 3261764, "pref_name": "2,2'-THIODISUCCINIC ACID", "inchikey": "SASYRHXVHLPMQD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O8S/c9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)", "smiles": "O=C(O)CC(SC(C(=O)O)CC(=O)O)C(=O)O"}, {"compound_id": 3246294, "pref_name": "2-ETHYLHEXYL NONYL PHTHALATE", "inchikey": "PJOCCDABUHGCOF-UHFFFAOYSA-N", "inchi": "InChI=1/C25H40O4/c1-4-7-9-10-11-12-15-19-28-24(26)22-17-13-14-18-23(22)25(27)29-20-21(6-3)16-8-5-2/h13-14,17-18,21H,4-12,15-16,19-20H2,1-3H3", "smiles": "O=C(OCCCCCCCCC)C=1C=CC=CC1C(=O)OCC(CC)CCCC"}, {"compound_id": 3428436, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-BUTYL-3-(4-METHYLBENZYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "BWYSMJKVKAAMNK-USHMODERSA-N", "inchi": "InChI=1S/C32H38N4O4/c1-5-7-9-29-33-20-27(35(29)21-25-14-16-26(17-15-25)31(38)40-4)19-28-30(37)34(18-8-6-2)32(39)36(28)22-24-12-10-23(3)11-13-24/h10-17,19-20H,5-9,18,21-22H2,1-4H3/b28-19-", "smiles": "CCCCN1C(=O)N(Cc2ccc(C)cc2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3458180, "pref_name": "3-BENZYLADENINE", "inchikey": "ZRRXJVVXTVXDII-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6,13H2", "smiles": "Nc1ncn(Cc2ccccc2)c3ncnc13"}, {"compound_id": 3217832, "pref_name": "3-ETHOXY-10,13-DIMETHYL-1,2,7,8,9,10,11,12,13,14,15,16-DODECAHYDROSPIRO[CYCLOPENTA[A]PHENANTHRENE-17,2'-OXOLAN]-5'-ONE", "inchikey": "PFOMZLRVGKNKCE-PXFMPXEPSA-N", "inchi": "InChI=1S/C24H34O3/c1-4-26-17-7-11-22(2)16(15-17)5-6-18-19(22)8-12-23(3)20(18)9-13-24(23)14-10-21(25)27-24/h5,15,18-20H,4,6-14H2,1-3H3/t18-,19+,20+,22+,23+,24-/m1/s1", "smiles": "CCOC1=CC2=CC[C@H]3[C@@H]4CC[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1"}, {"compound_id": 3194132, "pref_name": "BENZENEPROPANOIC ACID, 3,5-DIMETHOXY-.BETA.-OXO-4-(PHENYLMETHOXY)-, PHENYLMETHYL ESTER", "inchikey": "MZDVSWNINTYWCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24O6/c1-28-22-13-20(21(26)15-24(27)30-16-18-9-5-3-6-10-18)14-23(29-2)25(22)31-17-19-11-7-4-8-12-19/h3-14H,15-17H2,1-2H3", "smiles": "COc1cc(cc(OC)c1OCc1ccccc1)C(=O)CC(=O)OCc1ccccc1"}, {"compound_id": 2125553, "pref_name": "TRYPAN BLUE", "inchikey": "GLNADSQYFUSGOU-GPTZEZBUSA-J", "inchi": "InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;", "smiles": "Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+]"}, {"compound_id": 3203204, "pref_name": "1-BENZYLPIPERAZINE", "inchikey": "IQXXEPZFOOTTBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2", "smiles": "C(N1CCNCC1)c1ccccc1"}, {"compound_id": 3212328, "pref_name": "(8A)-5'A-BENZYL-12'-HYDROXY-2'-ISOPROPYLERGOTAMAN-3',6',18-TRIONE", "inchikey": "HEFIYUQVAZFDEE-NASJTFDLSA-N", "inchi": "InChI=1/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)", "smiles": "CC(C)[C@@]1(NC(=O)[C@@H]2CN(C)[C@@H]3Cc4c[nH]c5cccc(C3=C2)c45)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O"}, {"compound_id": 3448945, "pref_name": "2-ALLYL-1-(ISOPENTYLOXY)-4-METHOXYBENZENE", "inchikey": "DJADGNAEATZHPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-5-6-13-11-14(16-4)7-8-15(13)17-10-9-12(2)3/h5,7-8,11-12H,1,6,9-10H2,2-4H3", "smiles": "COc1ccc(OCCC(C)C)c(CC=C)c1"}, {"compound_id": 3452525, "pref_name": "4-(4-(1H-BENZO[D]IMIDAZOL-1-YL)PHENYL)-6-(2,4-DICHLOROPHENYL)PYRIMIDIN-2-AMINE", "inchikey": "GVJFDBPXSWOOFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Cl2N5/c24-15-7-10-17(18(25)11-15)21-12-20(28-23(26)29-21)14-5-8-16(9-6-14)30-13-27-19-3-1-2-4-22(19)30/h1-13H,(H2,26,28,29)", "smiles": "Nc1nc(cc(n1)c2ccc(Cl)cc2Cl)c3ccc(cc3)n4cnc5ccccc45"}, {"compound_id": 3229773, "pref_name": "7-[[4-[(4-AMINOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-1,3,5-TRISULFONIC ACID", "inchikey": "JZFJUGNYYZUIDJ-JQRDNDPDSA-N", "inchi": "InChI=1S/C22H17N5O9S3/c23-13-1-3-14(4-2-13)24-25-15-5-7-16(8-6-15)26-27-17-9-19-20(21(10-17)38(31,32)33)11-18(37(28,29)30)12-22(19)39(34,35)36/h1-12H,23H2,(H,28,29,30)(H,31,32,33)(H,34,35,36)/b25-24+,27-26+", "smiles": "Nc1ccc(cc1)N=Nc1ccc(cc1)N=Nc1cc(c2cc(cc(c2c1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3257938, "pref_name": "BIS(2-ETHYLHEXYL)HEXANEDIOATE", "inchikey": "SAOKZLXYCUGLFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC"}, {"compound_id": 3230314, "pref_name": "3-ETHYL-2-[[3-[(3-ETHYLBENZOTHIAZOL-2(3H)-YLIDENE)METHYL]-5,5-DIMETHYLCYCLOHEX-2-EN-1-YLIDENE]METHYL]BENZOTHIAZOLIUM IODIDE", "inchikey": "PRJOHVLWOMBEQD-QZSIUCQKSA-N", "inchi": "InChI=1S/C28H32N2S2/c1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27/h7-17,26H,5-6,18-19H2,1-4H3/b20-16+,27-17?", "smiles": "[I-].CCN1C([SH+]c2ccccc12)/C=C3/CC(C)(C)CC(=C3)C=C4Sc5ccccc5N4CC"}, {"compound_id": 3240275, "pref_name": "PASPALITREM B", "inchikey": "BZJWARDOYGJZHQ-PKNBQFBNSA-N", "inchi": "InChI=1S/C32H39NO5/c1-27(2,35)11-9-18-7-8-22-20(15-18)21-16-19-10-12-31(36)24-17-23(34)26-28(3,4)38-32(24,37-26)14-13-29(31,5)30(19,6)25(21)33-22/h7-9,11,15,17,19,26,33,35-36H,10,12-14,16H2,1-6H3/b11-9+", "smiles": "CC(C)(O)C=CC1=CC2=C(NC3=C2CC2CCC4(O)C5=CC(=O)C6OC5(CCC4(C)C32C)OC6(C)C)C=C1"}, {"compound_id": 3247573, "pref_name": "1-CHLORO-3-(DICHLOROMETHYL)BENZENE", "inchikey": "ACNQJGLSENYFQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,7H", "smiles": "ClC(Cl)c1cccc(Cl)c1"}, {"compound_id": 3453537, "pref_name": "4-CHLORO-3-ETHYL-N-(4-ISOPROPOXYBENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UFTOWCQYNHWZMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClN3O2/c1-5-14-15(18)16(21(4)20-14)17(22)19-10-12-6-8-13(9-7-12)23-11(2)3/h6-9,11H,5,10H2,1-4H3,(H,19,22)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(OC(C)C)cc2)c1Cl"}, {"compound_id": 3247452, "pref_name": "FLUOROACETIC ANHYDRIDE", "inchikey": "KLLYGDXCCNXESW-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4F2O3/c5-1-3(7)9-4(8)2-6/h1-2H2", "smiles": "O=C(OC(=O)CF)CF"}, {"compound_id": 3212720, "pref_name": "AMINES, TALLOW, 3+3 EO (R=CH3)", "inchikey": "UMKDFQUNYURFDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29NO6/c1-14(2-6-17-10-12-19-8-4-15)3-7-18-11-13-20-9-5-16/h15-16H,2-13H2,1H3", "smiles": "OCCOCCOCCN(C)CCOCCOCCO"}, {"compound_id": 3446601, "pref_name": "N-ACETYL-N-(4-(4-CYANOPHENOXY)BENZYL)-3-ISOPROPOXY-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "IPHDAWIGSBVWSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N4O4/c1-16(2)31-23-13-22(27(4)26-23)24(30)28(17(3)29)15-19-7-11-21(12-8-19)32-20-9-5-18(14-25)6-10-20/h5-13,16H,15H2,1-4H3", "smiles": "CC(C)Oc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C)n(C)n1"}, {"compound_id": 3430440, "pref_name": "ATRACTYLON", "inchikey": "TYPSVDGIQAOBAD-DZGCQCFKSA-N", "inchi": "InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1", "smiles": "Cc1coc2C[C@@]3(C)CCCC(=C)[C@@H]3Cc12"}, {"compound_id": 3207350, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 13 EO", "inchikey": "OOEVHOAFDHIDRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H92O17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-50-19-21-52-23-25-54-27-29-56-31-33-58-35-37-60-39-41-62-42-40-61-38-36-59-34-32-57-30-28-55-26-24-53-22-20-51-18-16-46(49)63-44-45(48)43-47/h45,47-48H,2-44H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 2319958, "pref_name": "AVAROFLOXACIN", "inchikey": "VMKVDAAFMQKZJS-LFIBNONCSA-N", "inchi": "InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29)/b16-11+", "smiles": "COc1c(N2CCC/C(=C(\\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12"}, {"compound_id": 2124936, "pref_name": "PENTETATE CALCIUM TRISODIUM", "inchikey": "AYFCVLSUPGCQKD-UHFFFAOYSA-I", "inchi": "InChI=1S/C14H23N3O10.Ca.3Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;/q;+2;3*+1/p-5", "smiles": "O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].[Na+]"}, {"compound_id": 3218396, "pref_name": "2-[(4-DODECYLPHENYL)AZO]-4-(2,4-XYLYLAZO)RESORCINOL", "inchikey": "QOKOJJLBIQKZNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H42N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-26-16-18-27(19-17-26)33-36-31-30(37)22-21-29(32(31)38)35-34-28-20-15-24(2)23-25(28)3/h15-23,33-34H,4-14H2,1-3H3/b35-29-,36-31+", "smiles": "CCCCCCCCCCCCc1ccc(N/N=C/2C(=O)C=C/C(=N/Nc3c(C)cc(C)cc3)/C2=O)cc1"}, {"compound_id": 3203830, "pref_name": "DIMEPROZAN", "inchikey": "LOHUAWFZLUYCQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O4S/c27-23(16-8-10-17(11-9-16)31(28,29)26-12-14-30-15-13-26)25-22-18-4-1-2-6-20(18)24-21-7-3-5-19(21)22/h8-11H,1-7,12-15H2,(H,24,25,27)", "smiles": "O=C(Nc1c2CCCCc2nc3CCCc13)c4ccc(cc4)[S](=O)(=O)N5CCOCC5"}, {"compound_id": 3240911, "pref_name": "4-CUMYLPHENOL", "inchikey": "QBDSZLJBMIMQRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3", "smiles": "CC(C)(c1ccccc1)c1ccc(O)cc1"}, {"compound_id": 2323648, "pref_name": "RO-4987655", "inchikey": "FIMYFEGKMOCQKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)", "smiles": "O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F"}, {"compound_id": 3433055, "pref_name": "2BETA-METHOXYCLOVAN-9-ONE ", "inchikey": "OPOZLLBXDVIYTB-MZGVZZPPSA-N", "inchi": "InChI=1S/C16H26O2/c1-14(2)9-13(18-4)16-8-6-12(17)15(3,10-16)7-5-11(14)16/h11,13H,5-10H2,1-4H3/t11-,13-,15-,16-/m0/s1", "smiles": "CO[C@H]1CC(C)(C)[C@@H]2CC[C@@]3(C)C[C@]12CCC3=O"}, {"compound_id": 3455743, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-2-METHYLPHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "JVBLMAWZJJDJCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23Cl2IN2O3/c1-13-12-14(30-11-10-18(23)24)8-9-17(13)26-20(28)15-6-5-7-16(25)19(15)21(29)27-22(2,3)4/h5-10,12H,11H2,1-4H3,(H,26,28)(H,27,29)", "smiles": "Cc1cc(OCC=C(Cl)Cl)ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)C"}, {"compound_id": 3209252, "pref_name": "NITRENDIPINE M (DEHYDRO)", "inchikey": "YEHVABIPGJLMET-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9H,5H2,1-4H3", "smiles": "CCOC(=O)c1c(C)nc(C)c(c1c1cccc(c1)N(=O)=O)C(=O)OC"}, {"compound_id": 2126197, "pref_name": "CELIVARONE", "inchikey": "ZCENNVQCOZQSGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3", "smiles": "CCCCc1oc2ccc(C(=O)OC(C)C)cc2c1C(=O)c1ccc(CCCN(CCCC)CCCC)cc1"}, {"compound_id": 3454926, "pref_name": "(E)-2-(2-((3,5-DICHLOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "LTSIFGZJQPHTMK-LTGZKZEYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O3/c1-20-17(22)16(21-23-2)15-6-4-3-5-11(15)10-24-14-8-12(18)7-13(19)9-14/h3-9H,10H2,1-2H3,(H,20,22)/b21-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(Cl)cc(Cl)c2"}, {"compound_id": 3228857, "pref_name": "4-[7-(DIETHYLAMINO)-2-OXO-2H-1-BENZOPYRAN-3-YL]-1-METHYLPYRIDINIUM METHYL SULPHATE", "inchikey": "XUHCZKYTEGBYIW-UHFFFAOYSA-M", "inchi": "InChI=1/C19H21N2O2.CH4O4S/c1-4-21(5-2)16-7-6-15-12-17(19(22)23-18(15)13-16)14-8-10-20(3)11-9-14;1-5-6(2,3)4/h6-13H,4-5H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=C1OC2=CC(=CC=C2C=C1C=3C=C[N+](=CC3)C)N(CC)CC.O=S(=O)([O-])OC"}, {"compound_id": 3228712, "pref_name": "2,3-DICHLOROANISOLE", "inchikey": "HFEASCCDHUVYKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3", "smiles": "COc1c(Cl)c(Cl)ccc1"}, {"compound_id": 3200644, "pref_name": "N-(TERT-BUTOXYCARBONYL)-4-NITRO-3-PHENYL-L-ALANINE", "inchikey": "XBQADBXCNQPHHY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(C=C1)N(=O)=O"}, {"compound_id": 3207313, "pref_name": "BENZYL HYDROGEN 2-BUTENEDIOATE", "inchikey": "QKUGKZFASYQCGO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10O4/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)", "smiles": "O=C(O)C=CC(=O)OCC=1C=CC=CC1"}, {"compound_id": 3210108, "pref_name": "4-SULFANILAMIDOBENZOIC ACID", "inchikey": "WNLOVPITXSWKEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O4S/c14-10-3-7-12(8-4-10)20(18,19)15-11-5-1-9(2-6-11)13(16)17/h1-8,15H,14H2,(H,16,17)", "smiles": "Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)O"}, {"compound_id": 3236290, "pref_name": "ROQUEFORTINE H", "inchikey": "IOMOQUZQAXSJJI-MOLGQSPVSA-N", "inchi": "InChI=1S/C28H33N5O3/c1-7-26(3,4)28-14-22-23(35)30-21(12-18-15-32(16-29-18)27(5,6)13-17(2)34)24(36)33(22)25(28)31-20-11-9-8-10-19(20)28/h7-12,15-16,22,25,31H,1,13-14H2,2-6H3,(H,30,35)/b21-12-/t22-,25+,28-/m1/s1", "smiles": "CC(=O)CC(C)(C)N1C=C(N=C1)/C=C2/C(=O)N3[C@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2"}, {"compound_id": 2322158, "pref_name": "PBF-509", "inchikey": "ATFXVNUWQOXRRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrN7/c11-7-8(12)15-10(18-6-2-4-14-18)16-9(7)17-5-1-3-13-17/h1-6H,(H2,12,15,16)", "smiles": "Nc1nc(-n2cccn2)nc(-n2cccn2)c1Br"}, {"compound_id": 3247495, "pref_name": "TRANS-HYDROXYPERHEXILLINE", "inchikey": "DZFRYNPJLZCKSC-CRIGQSRLSA-N", "inchi": "InChI=1S/C19H35NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h15-21H,1-14H2/t16-,17?,18+,19?", "smiles": "C1CCC(CC1)C(CC1CCCCN1)[C@H]1CC[C@H](CC1)O"}, {"compound_id": 3227584, "pref_name": "INDOLE, 1-(2-DIETHYLAMINOETHYL)-", "inchikey": "WIQQTANXCCVPOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2/c1-3-15(4-2)11-12-16-10-9-13-7-5-6-8-14(13)16/h5-10H,3-4,11-12H2,1-2H3", "smiles": "CCN(CC)CCn1ccc2c1cccc2"}, {"compound_id": 3194015, "pref_name": "3,3,6,7-TETRAMETHYLINDAN-5-OL", "inchikey": "QACSMPNJLJBVQD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O/c1-8-9(2)12(14)7-11-10(8)5-6-13(11,3)4/h7,14H,5-6H2,1-4H3", "smiles": "OC=1C=C2C(=C(C1C)C)CCC2(C)C"}, {"compound_id": 3211026, "pref_name": "PROPANENITRILE, 3-[[4-[(2-BROMO-6-METHYL-4-NITROPHENYL)AZO]-3-METHYLPHENYL](2-HYDROXYETHYL)AMINO]-", "inchikey": "JJHPULOTTFXKFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20BrN5O3/c1-13-10-15(24(8-9-26)7-3-6-21)4-5-18(13)22-23-19-14(2)11-16(25(27)28)12-17(19)20/h4-5,10-12,26H,3,7-9H2,1-2H3/b23-22+", "smiles": "Cc1cc(cc(Br)c1N=Nc1c(C)cc(cc1)N(CCO)CCC#N)[N+](=O)[O-]"}, {"compound_id": 3222024, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(2-ETHYL-6-METHYLPHENYL)AMINO]-", "inchikey": "NPJJGMRERPXCSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H30N2O2/c1-5-21-13-9-11-19(3)29(21)33-25-17-18-26(34-30-20(4)12-10-14-22(30)6-2)28-27(25)31(35)23-15-7-8-16-24(23)32(28)36/h7-18,33-34H,5-6H2,1-4H3", "smiles": "CCc1cccc(C)c1Nc1ccc(Nc2c(C)cccc2CC)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3207513, "pref_name": "PENTAERYTHRITYL TETRAOLEATE", "inchikey": "QTIMEBJTEBWHOB-PMDAXIHYSA-N", "inchi": "InChI=1S/C77H140O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40H,5-32,41-72H2,1-4H3/b37-33-,38-34-,39-35-,40-36-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=C/CCCCCCCC)(COC(=O)CCCCCCCC=C/CCCCCCCC)COC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3259777, "pref_name": "FLUBENZIMINE", "inchikey": "IZFZCMFMJKDHJZ-BANPTERESA-N", "inchi": "InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H/b24-15-,25-13+,26-14-", "smiles": "FC(F)(F)/N=C/2S/C(=Nc1ccccc1)N(C2=N/C(F)(F)F)c3ccccc3"}, {"compound_id": 3211072, "pref_name": "HYDROXOCOBALAMIN ACETATE", "inchikey": "QHSPIHUMLGFPKX-WYVZQNDMSA-L", "inchi": "InChI=1S/C62H91N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27,73H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/t31-,34-,35-,36-,37-,41-,52-,53-,56+,57-,59+,60-,61-,62-/m1/s1", "smiles": "[Co++].CC(=O)[OH-].CC(CNC(=O)CC[C@]1(C)C(CC(=O)N)C2[N--]/C/1=C(/C)C1=N/C(=CC3=N/C(=C(/C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)/[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)C1CCC(=O)N)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2c1cc(C)c(C)c2"}, {"compound_id": 3208065, "pref_name": "AMINES, TALLOW, 2+3 EO (R=H)", "inchikey": "XQIQRZDXRQDJEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23NO5/c12-3-7-14-5-1-11-2-6-15-9-10-16-8-4-13/h11-13H,1-10H2", "smiles": "OCCOCCNCCOCCOCCO"}, {"compound_id": 3452416, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXYLIC ACID ADAMANTAN-2-YL ESTER", "inchikey": "CECSFCKUXJBSMW-WASAPHRGSA-N", "inchi": "InChI=1S/C29H41NO3/c1-28-8-6-23-21(15-30-25-14-20(31)5-7-29(23,25)2)22(28)3-4-24(28)27(32)33-26-18-10-16-9-17(12-18)13-19(26)11-16/h14,16-19,21-24,26,30H,3-13,15H2,1-2H3/t16?,17?,18?,19?,21-,22-,23-,24+,26?,28-,29+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)OC5C6CC7CC(CC5C7)C6"}, {"compound_id": 3459442, "pref_name": "4-(5-((2-FLUOROBENZYL)THIO)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)PYRIDINE", "inchikey": "VFCDKTWWHZIAOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15FN4S/c21-18-9-5-4-6-16(18)14-26-20-24-23-19(15-10-12-22-13-11-15)25(20)17-7-2-1-3-8-17/h1-13H,14H2", "smiles": "Fc1ccccc1CSc2nnc(c3ccncc3)n2c4ccccc4"}, {"compound_id": 3195057, "pref_name": "TIQUINAMIDE", "inchikey": "AIMIAJHGOMWBQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2S/c1-7-5-8-3-2-4-9(11(12)14)10(8)13-6-7/h5-6,9H,2-4H2,1H3,(H2,12,14)", "smiles": "Cc1cnc2C(CCCc2c1)C(N)=S"}, {"compound_id": 3459749, "pref_name": "2-(4-HYDROXYPHENYL)-2-METHYL-1,3,4-OXADIAZINAN-5-ONE", "inchikey": "GKJYQBFMKOVBMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3/c1-10(12-11-9(14)6-15-10)7-2-4-8(13)5-3-7/h2-5,12-13H,6H2,1H3,(H,11,14)", "smiles": "CC1(NNC(=O)CO1)c2ccc(O)cc2"}, {"compound_id": 3256843, "pref_name": "2-(2-THIENYL)ETHYL BENZENESULPHONATE", "inchikey": "SXYFRONLEKYUEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O3S2/c13-17(14,12-6-2-1-3-7-12)15-9-8-11-5-4-10-16-11/h1-7,10H,8-9H2", "smiles": "O=S(=O)(OCCc1cccs1)c1ccccc1"}, {"compound_id": 3231297, "pref_name": "3-METHYL-2-FUROIC ACID", "inchikey": "BNYIQEFWGSXIKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)", "smiles": "Cc1c(occ1)C(=O)O"}, {"compound_id": 3226485, "pref_name": "2-(O-CHLOROANILINO)ETHANOL", "inchikey": "IAULHYVZSIFNPB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10ClNO/c9-7-3-1-2-4-8(7)10-5-6-11/h1-4,10-11H,5-6H2", "smiles": "ClC=1C=CC=CC1NCCO"}, {"compound_id": 3229563, "pref_name": "1,3-DIMETHYLOL-5,5-DIMETHYLHYDANTOIN", "inchikey": "WSDISUOETYTPRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O4/c1-7(2)5(12)8(3-10)6(13)9(7)4-11/h10-11H,3-4H2,1-2H3", "smiles": "CC1(C)N(CO)C(=O)N(CO)C1=O"}, {"compound_id": 3223141, "pref_name": "POLYBRENE", "inchikey": "XEEMITFLVGXXQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H36N2/c1-7-8-14-17(5,6)15-12-10-9-11-13-16(2,3)4/h7-15H2,1-6H3/q+2", "smiles": "CCCC[N+](C)(C)CCCCCC[N+](C)(C)C"}, {"compound_id": 3427854, "pref_name": "BENOMYL", "inchikey": "RIOXQFHNBCKOKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)", "smiles": "CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12"}, {"compound_id": 3233591, "pref_name": "2,4-(OXIRANYLMETHOXY)-3-[(OXIRANYLMETHOXY)METHYL]PENTANE", "inchikey": "LIBCJUDSNJQSPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-9(4-13-5-11-7-15-11)3-10(2)14-6-12-8-16-12/h9-12H,3-8H2,1-2H3", "smiles": "CC(COCC1CO1)CC(C)OCC2CO2"}, {"compound_id": 3256294, "pref_name": "PHOSPHONIC ACID, OCTADECYL-", "inchikey": "FTMKAMVLFVRZQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21)", "smiles": "CCCCCCCCCCCCCCCCCCP(=O)(O)O"}, {"compound_id": 3220207, "pref_name": "2,3,3-TRIMETHYLINDOLENINE", "inchikey": "FLHJIAFUWHPJRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N/c1-8-11(2,3)9-6-4-5-7-10(9)12-8/h4-7H,1-3H3", "smiles": "CC1=Nc2ccccc2C1(C)C"}, {"compound_id": 3238861, "pref_name": "8-EPILOGANIC ACID", "inchikey": "JNNGEAWILNVFFD-OZFVSFPVSA-N", "inchi": "InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1", "smiles": "C[C@@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O"}, {"compound_id": 3443202, "pref_name": "(E)-1-(3-AMINO-4-METHOXYPHENYL)-3-PHENYLPROP-2-EN-1-ONE", "inchikey": "LDMBACXEIUYYIC-VQHVLOKHSA-N", "inchi": "InChI=1S/C16H15NO2/c1-19-16-10-8-13(11-14(16)17)15(18)9-7-12-5-3-2-4-6-12/h2-11H,17H2,1H3/b9-7+", "smiles": "COc1ccc(cc1N)C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3247919, "pref_name": "2,2-DIMETHYL-1,4,7,10,13-PENTAOXACYCLOPENTADECANE", "inchikey": "DFAFZVPNKONQTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O5/c1-12(2)11-16-8-7-14-4-3-13-5-6-15-9-10-17-12/h3-11H2,1-2H3", "smiles": "CC1(C)COCCOCCOCCOCCO1"}, {"compound_id": 3260611, "pref_name": "2,2-DIMETHYL-2,3-DIHYDRO-1-BENZOFURAN-7-AMINE", "inchikey": "LMTIGABGABPAGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5H,6,11H2,1-2H3", "smiles": "CC1(C)Cc2c(O1)c(N)ccc2"}, {"compound_id": 3226801, "pref_name": "DIHYDROGEN MONOLAURYL PHOSPHATE", "inchikey": "TVACALAUIQMRDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27O4P.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h2-12H2,1H3,(H2,13,14,15);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].CCCCCCCCCCCCO[P]([O-])([O-])=O"}, {"compound_id": 3431039, "pref_name": "2-(3,4-DIHYDROXYPHENYL)-5,6-DIHYDROXY-7-METHOXY-4H-CHROMEN-4-ONE", "inchikey": "QWUHUBDKQQPMQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3", "smiles": "COc1cc2OC(=CC(=O)c2c(O)c1O)c3ccc(O)c(O)c3"}, {"compound_id": 3428900, "pref_name": "FENITROTHION", "inchikey": "ZNOLGFHPUIJIMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3", "smiles": "COP(=S)(OC)Oc1ccc(c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3213294, "pref_name": "2-(ETHYLAMINO)TOLUENE-4-SULPHONIC ACID", "inchikey": "AHAFWLDHQAFWFO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO3S/c1-3-10-9-6-8(14(11,12)13)5-4-7(9)2/h4-6,10H,3H2,1-2H3,(H,11,12,13)", "smiles": "O=S(=O)(O)C1=CC=C(C(=C1)NCC)C"}, {"compound_id": 3234881, "pref_name": "6-AMINO-1H-PYRIMIDIN-4-ONE", "inchikey": "HFMLLTVIMFEQRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)", "smiles": "Nc1cc(=O)nc[nH]1"}, {"compound_id": 3450765, "pref_name": "7-ACETYL-2-ISOPROPENYL-4,5,6-TRIMETHOXY-2,3-DIHYDRO-BENZOFURAN", "inchikey": "JQFKOWYNKNEASO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20O5/c1-8(2)11-7-10-13(21-11)12(9(3)17)15(19-5)16(20-6)14(10)18-4/h11H,1,7H2,2-6H3", "smiles": "COc1c2CC(Oc2c(C(=O)C)c(OC)c1OC)C(=C)C"}, {"compound_id": 3257687, "pref_name": "2-CHLORO-N-(1,1-DIMETHYL-2-PHENYLETHYL)-N-METHYLACETAMIDE", "inchikey": "NDMFQZFHMQOFBT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18ClNO/c1-13(2,15(3)12(16)10-14)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3", "smiles": "O=C(N(C)C(C)(C)CC=1C=CC=CC1)CCl"}, {"compound_id": 3251779, "pref_name": "BENZENE,(2-BROMOETHOXY)-", "inchikey": "JJFOBACUIRKUPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "BrCCOc1ccccc1"}, {"compound_id": 3443308, "pref_name": "2-[N-(6-CHLOROBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "BJRJQKXFYWVDTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN5O2S/c20-13-3-4-15-16(12-13)28-19(22-15)23-17-14(2-1-5-21-17)18(27)25-8-6-24(7-9-25)10-11-26/h1-5,12,26H,6-11H2,(H,21,22,23)", "smiles": "OCCN1CCN(CC1)C(=O)c2cccnc2Nc3nc4ccc(Cl)cc4s3"}, {"compound_id": 3223575, "pref_name": "CIS-BICYCLO[4.4.0]DECANE", "inchikey": "NNBZCPXTIHJBJL-AOOOYVTPSA-N", "inchi": "InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2", "smiles": "C1CC[C@@H]2CCCC[C@@H]2C1"}, {"compound_id": 3205901, "pref_name": "TETRACHLOROPROPENE", "inchikey": "UMGQVBVEWTXECF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2Cl4/c4-1-2(5)3(6)7/h1H2", "smiles": "ClCC(=C(Cl)Cl)Cl"}, {"compound_id": 3227263, "pref_name": "SULFIDE, 2-CHLOROETHYL O-NITROPHENYL", "inchikey": "NDGBEMZDTZFYFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2S/c9-5-6-13-8-4-2-1-3-7(8)10(11)12/h1-4H,5-6H2", "smiles": "[O-][N+](=O)c1c(SCCCl)cccc1"}, {"compound_id": 3222920, "pref_name": "BENAZOLIN", "inchikey": "HYJSGOXICXYZGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)", "smiles": "Clc2cccc1SC(=O)N(c12)CC(=O)O"}, {"compound_id": 3442252, "pref_name": "6-METHYL-N-(4-METHYLBENZYL)-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "ASBVYMUMYMCDQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3/c1-13-6-8-15(9-7-13)12-24-19-18(10-14(2)25-26-19)16-4-3-5-17(11-16)20(21,22)23/h3-11H,12H2,1-2H3,(H,24,26)", "smiles": "Cc1ccc(CNc2nnc(C)cc2c3cccc(c3)C(F)(F)F)cc1"}, {"compound_id": 3244730, "pref_name": "TETRASODIUM 5,5'-[CARBONYLBIS[IMINO-4,1-PHENYLENECARBONYLIMINO(2-SULPHONATO-4,1-PHENYLENE)AZO]]BIS[6-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONATE]", "inchikey": "QMAMFYDHMNXTEW-UHFFFAOYSA-J", "inchi": "InChI=1/C47H36N10O17S4.4Na/c48-33-13-5-25-17-31(75(63,64)65)21-37(58)41(25)43(33)56-54-35-15-11-29(19-39(35)77(69,70)71)50-45(60)23-1-7-27(8-2-23)52-47(62)53-28-9-3-24(4-10-28)46(61)51-30-12-16-36(40(20-30)78(72,73)74)55-57-44-34(49)14-6-26-18-32(76(66,67)68)22-38(59)42(26)44;;;;/h1-22,58-59H,48-49H2,(H,50,60)(H,51,61)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(C=C1)C(=O)NC2=CC=C(N=NC3=C(N)C=CC4=CC(=CC(O)=C43)S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])NC5=CC=C(C=C5)C(=O)NC6=CC=C(N=NC7=C(N)C=CC8=CC(=CC(O)=C87)S(=O)(=O)[O-])C(=C6)S(=O)(=O)[O-]"}, {"compound_id": 3232090, "pref_name": "1,2-DIMETHYL-5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE", "inchikey": "QIOYCRVQIQHGRR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9F3N2/c1-6-14-8-5-7(10(11,12)13)3-4-9(8)15(6)2/h3-5H,1-2H3", "smiles": "FC(F)(F)C=1C=CC2=C(N=C(N2C)C)C1"}, {"compound_id": 3246587, "pref_name": 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"inchikey": "DRXPULLNWGHZEU-GCUVURNUSA-N", "inchi": "InChI=1S/C30H22N4O4S3/c35-26-18-40-30(33(26)29(36)19-7-2-1-3-8-19)32-41(37,38)22-14-12-21(13-15-22)34-28(25-11-6-16-39-25)24-17-20-9-4-5-10-23(20)27(24)31-34/h1-16,24,28H,17-18H2/b32-30-", "smiles": "O=C(N1C(=O)CS/C/1=N\\S(=O)(=O)c2ccc(cc2)N3N=C4C(Cc5ccccc45)C3c6cccs6)c7ccccc7"}, {"compound_id": 3248382, "pref_name": "TRIS(5-TERT-BUTYL-4-HYDROXY-O-TOLYL)BUTANE", "inchikey": "FCDMUZZVRLCTLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H52O3/c1-14-15-37(25-19-28(34(5,6)7)31(38)16-22(25)2,26-20-29(35(8,9)10)32(39)17-23(26)3)27-21-30(36(11,12)13)33(40)18-24(27)4/h16-21,38-40H,14-15H2,1-13H3", "smiles": "CCCC(c1cc(c(O)cc1C)C(C)(C)C)(c1cc(c(O)cc1C)C(C)(C)C)c1c(C)cc(O)c(c1)C(C)(C)C"}, {"compound_id": 3261496, "pref_name": "C16-ALKYL 1 ETHYL SULFATE", "inchikey": "HKQRNFNHJGCLST-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23-24(19,20)21/h2-18H2,1H3,(H,19,20,21)", "smiles": "O=S(=O)(O)OCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3250449, "pref_name": "GRAYANOTOXIN XVIII", "inchikey": "AHMSDGIIEDDLQI-IQDQMAIWSA-N", "smiles": "C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@@H]4C[C@@H](C([C@]4([C@@H](C3)O)O)(C)C)O)O"}, {"compound_id": 2128033, "pref_name": "RESMINOSTAT", "inchikey": "FECGNJPYVFEKOD-VMPITWQZSA-N", "inchi": "InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+", "smiles": "CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1"}, {"compound_id": 2128296, "pref_name": "SULFUR HEXAFLUORIDE", "inchikey": "SFZCNBIFKDRMGX-UHFFFAOYSA-N", "inchi": "InChI=1S/F6S/c1-7(2,3,4,5)6", "smiles": "FS(F)(F)(F)(F)F"}, {"compound_id": 3447454, "pref_name": "(+/-)-2-NITROMETHYLENE-1-(TETRAHYDRO-3-FURYL)METHYL-1,3-DIAZACYCLOHEPTANE", "inchikey": "XTTYWOGMETVPPF-DHZHZOJOSA-N", "inchi": "InChI=1S/C11H19N3O3/c15-14(16)8-11-12-4-1-2-5-13(11)7-10-3-6-17-9-10/h8,10,12H,1-7,9H2/b11-8+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCCCN1CC2CCOC2"}, {"compound_id": 3254444, "pref_name": "BENZENESULFONIC ACID, 3-(4,5-DIHYDRO-5-IMINO-3-METHYL-1H-PYRAZOL-1-YL)-", "inchikey": "INHXSMASASFALB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O3S/c1-7-5-10(11)13(12-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6,11H,5H2,1H3,(H,14,15,16)/b11-10+", "smiles": "CC1=NN(C(=N)C1)c1cc(ccc1)S(=O)(=O)O"}, {"compound_id": 3455320, "pref_name": "2-CHLORO-N-METHYL-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "ZJDRKTMCHBUQNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16ClNO/c1-10(2)13(15(3)12(16)9-14)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3", "smiles": "CN(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3213068, "pref_name": "4-ISOBUTYLOXAZOLIDINE-2,5-DIONE", "inchikey": "JHWZWIVZROVFEM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NO3/c1-4(2)3-5-6(9)11-7(10)8-5/h4-5H,3H2,1-2H3,(H,8,10)", "smiles": "O=C1OC(=O)C(N1)CC(C)C"}, {"compound_id": 3237000, "pref_name": "4-(ACETYLAMINO)-N-[2-(DIETHYLAMINO)ETHYL]-2-METHOXYBENZAMIDE", "inchikey": "DOICERWTDRJLRV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H25N3O3/c1-5-19(6-2)10-9-17-16(21)14-8-7-13(18-12(3)20)11-15(14)22-4/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,21)(H,18,20)", "smiles": "O=C(NCCN(CC)CC)C1=CC=C(C=C1OC)NC(=O)C"}, {"compound_id": 3257723, "pref_name": "2,2',4-TRICHLOROBIPHENYL", "inchikey": "YKKYCYQDUUXNLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3/c13-8-5-6-10(12(15)7-8)9-3-1-2-4-11(9)14/h1-7H", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C=CC=C1"}, {"compound_id": 3240018, "pref_name": "16-ALPHA-METHYLDICHLOROSONE", "inchikey": "OKWSMPYQIYKVDC-IQSBSNNESA-N", "inchi": "InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,24)17(23)10-20(16,3)22(12,28)18(27)11-25/h6-7,9,12,15-17,25,28H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17?,19?,20?,21+,22+/m1/s1", "smiles": "C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC2(C)[C@@]1(O)C(=O)CO"}, {"compound_id": 3432250, "pref_name": "MEFENACET", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3", "smiles": "CN(C(=O)COc1nc2ccccc2s1)c3ccccc3"}, {"compound_id": 3226459, "pref_name": "PHENOL, 3-(2,3,4,5-TETRACHLOROPHENYL)-", "inchikey": "FNSUIQQZIUKGPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-2-1-3-7(17)4-6/h1-5,17H", "smiles": "Oc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3195559, "pref_name": "N-(2-CHLOROETHYL)BENZAMIDE", "inchikey": "FYQJUYCGPLFWQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)", "smiles": "ClCCNC(=O)c1ccccc1"}, {"compound_id": 3460818, "pref_name": "(E)-3-(2-CHLORO-5-NITROPHENYL)-1-(FURAN-2-YL)-PROP-2-EN-1-ONE", "inchikey": "UXJLOSSHOIAQMT-ZZXKWVIFSA-N", "inchi": "InChI=1S/C13H8ClNO4/c14-11-5-4-10(15(17)18)8-9(11)3-6-12(16)13-2-1-7-19-13/h1-8H/b6-3+", "smiles": "[O-][N+](=O)c1ccc(Cl)c(\\C=C\\C(=O)c2occc2)c1"}, {"compound_id": 3217488, "pref_name": "2-BUTOXYETHYL ACETATE", "inchikey": "NQBXSWAWVZHKBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3", "smiles": "CCCCOCCOC(C)=O"}, {"compound_id": 3430861, "pref_name": "TUBULOSINE", "inchikey": "JRVWIILYWSBUMC-PRUVNFMMSA-N", "inchi": "InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1", "smiles": "CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5c4[nH]c6ccc(O)cc56"}, {"compound_id": 3445808, "pref_name": "1-BENZHYDRYL-4-(4-CHLORO-BENZENESULFONYL)-PIPERAZINE", "inchikey": "ZANCIPHJHVIELA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23ClN2O2S/c24-21-11-13-22(14-12-21)29(27,28)26-17-15-25(16-18-26)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2", "smiles": "Clc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4"}, {"compound_id": 3196569, "pref_name": "4-FLUORO-2-METHYLBENZONITRILE", "inchikey": "BJBXUIUJKPOZLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6FN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,1H3", "smiles": "Cc1cc(F)ccc1C#N"}, {"compound_id": 3439622, "pref_name": "ETHYL-(9-HYDROXY-9-MORPHOLIN-4-YL-,6,7,9,9A-TETRAHYDRO-5H-PYRIMIDO[5,4-A]PYRROLIZIN-4-YL)CARBAMATE", "inchikey": "XABYAWCUNWBADE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N5O4/c1-2-25-15(22)19-14-12-11-4-3-5-21(11)16(23,13(12)17-10-18-14)20-6-8-24-9-7-20/h10,13,23H,2-9H2,1H3,(H,17,18,19,22)", "smiles": "CCOC(=O)NC1=NC=NC2C1=C3CCCN3C2(O)N4CCOCC4"}, {"compound_id": 3434605, "pref_name": "1-ALLYL-2-(2-CHLOROBENZYLIDENE)-N'-NITROHYDRAZINECARBOXIMIDAMIDE", "inchikey": "BABFRSUYVSWYBU-RIYZIHGNSA-N", "inchi": "InChI=1S/C11H12ClN5O2/c1-2-7-16(11(13)15-17(18)19)14-8-9-5-3-4-6-10(9)12/h2-6,8H,1,7H2,(H2,13,15)/b14-8+", "smiles": "N\\C(=N/[N+](=O)[O-])\\N(CC=C)\\N=C\\c1ccccc1Cl"}, {"compound_id": 3436625, "pref_name": "(3-BROMO-2-HYDROXY-4,6-DIMETHOXYPHENYL)(M-TOLYL)METHANONE", "inchikey": "JXBCUGSBCBLJRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15BrO4/c1-9-5-4-6-10(7-9)15(18)13-11(20-2)8-12(21-3)14(17)16(13)19/h4-8,19H,1-3H3", "smiles": "COc1cc(OC)c(C(=O)c2cccc(C)c2)c(O)c1Br"}, {"compound_id": 3250510, "pref_name": "5-AMINO-6-ETHOXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "IZNPFDIKQHGNSK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13NO4S/c1-2-17-11-6-3-8-7-9(18(14,15)16)4-5-10(8)12(11)13/h3-7H,2,13H2,1H3,(H,14,15,16)", "smiles": "O=S(=O)(O)C1=CC=C2C(C=CC(OCC)=C2N)=C1"}, {"compound_id": 2319584, "pref_name": "TAVAPADON", "inchikey": "AKQXQLUNFKDZBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)", "smiles": "Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C"}, {"compound_id": 3426913, "pref_name": "2,3,4,4'-TETRAMETHOXY-2'-NITROBIPHENYL", "inchikey": "FMKXKFXUJQNAHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO6/c1-20-10-5-6-11(13(9-10)17(18)19)12-7-8-14(21-2)16(23-4)15(12)22-3/h5-9H,1-4H3", "smiles": "COc1ccc(c2ccc(OC)c(OC)c2OC)c(c1)[N+](=O)[O-]"}, {"compound_id": 3236026, "pref_name": "2-METHYLOCTANOIC ACID", "inchikey": "YSEQNZOXHCKLOG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)", "smiles": "O=C(O)C(C)CCCCCC"}, {"compound_id": 3430388, "pref_name": "OLEANONIC ACID", "inchikey": "FMIMFCRXYXVFTA-FUAOEXFOSA-N", "inchi": "InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27-,28+,29+,30-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3214448, "pref_name": "6-LACTOYLTETRAHYDROPTERIN", "inchikey": "COWJRHPTLSGBFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-5,12,15H,2H2,1H3,(H3,10,11,13,14,17)", "smiles": "CC(O)C(=O)C1CNC2=C(N1)C(=O)N=C(N)N2"}, {"compound_id": 3253202, "pref_name": "P-(HEXYLOXY)CINNAMIC ACID", "inchikey": "YUPOGZHOMDSGCD-DHZHZOJOSA-N", "inchi": "InChI=1/C15H20O3/c1-2-3-4-5-12-18-14-9-6-13(7-10-14)8-11-15(16)17/h6-11H,2-5,12H2,1H3,(H,16,17)", "smiles": "O=C(O)C=CC1=CC=C(OCCCCCC)C=C1"}, {"compound_id": 3195917, "pref_name": "5-[[4-(PHENYLAZO)PHENYL]AZO]SALICYLALDEHYDE", "inchikey": "FZGQMLKOUBTYCX-UHFFFAOYSA-N", "inchi": "InChI=1/C19H14N4O2/c24-13-14-12-18(10-11-19(14)25)23-22-17-8-6-16(7-9-17)21-20-15-4-2-1-3-5-15/h1-13,25H", "smiles": "O=CC1=CC(N=NC2=CC=C(N=NC=3C=CC=CC3)C=C2)=CC=C1O"}, {"compound_id": 2324618, "pref_name": "PULRODEMSTAT", "inchikey": "NBAIXBAUHIQQGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3", "smiles": "COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F"}, {"compound_id": 3452184, "pref_name": "4-{4-[3-(4-CHLORO-PHENYL)-ACRYLOYL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "ADDXPRVFQDNQIU-VGOFMYFVSA-N", "inchi": "InChI=1S/C24H16ClNO3/c25-18-10-5-16(6-11-18)7-14-22(27)17-8-12-19(13-9-17)26-21-15-24(28)29-23-4-2-1-3-20(21)23/h1-15,26H/b14-7+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc(NC3=CC(=O)Oc4ccccc34)cc2)cc1"}, {"compound_id": 3224802, "pref_name": "P-ETHOXYPHENETHYL ALCOHOL", "inchikey": "CNMVSNTVPZWQMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-2-12-10-5-3-9(4-6-10)7-8-11/h3-6,11H,2,7-8H2,1H3", "smiles": "CCOc1ccc(CCO)cc1"}, {"compound_id": 3261855, "pref_name": "BUTYL CINNAMATE", "inchikey": "OHHIVLJVBNCSHV-MDZDMXLPSA-N", "inchi": "InChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3/b10-9+", "smiles": "CCCCOC(=O)/C=C/c1ccccc1"}, {"compound_id": 3436865, "pref_name": "HYDROXY JUNEPENE", "inchikey": "FUMSNMATQPPKKU-GJNUPAACSA-N", "inchi": "InChI=1S/C16H28O/c1-15(2)7-4-8-16(3)13-6-5-11(12(13)9-15)14(16)10-17/h11-14,17H,4-10H2,1-3H3/t11-,12?,13-,14?,16+/m0/s1", "smiles": "CC1(C)CCC[C@@]2(C)C(CO)[C@H]3CC[C@H]2C3C1"}, {"compound_id": 3252161, "pref_name": "(2-CARBOXYETHYL)DIMETHYL[3-(PERFLUOROOCTANAMIDO)PROPYL]AMMONIUM", "inchikey": "JREGIWWPXUQSBC-UHFFFAOYSA-O", "inchi": "InChI=1S/C16H17F15N2O3/c1-33(2,7-4-8(34)35)6-3-5-32-9(36)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h3-7H2,1-2H3,(H-,32,34,35,36)/p+1", "smiles": "C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(O)=O"}, {"compound_id": 3228602, "pref_name": "METHANOL, [(4-METHYLPHENYL)SULFONYL]-", "inchikey": "BXEXEGLXXGXRHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5,9H,6H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)CO"}, {"compound_id": 3242351, "pref_name": "CURCUMIN 4-O-GLUCURONIDE", "inchikey": "BNSAVBGHRVFVNN-XSCLDSQRSA-N", "inchi": "InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1", "smiles": 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"pref_name": "9-CHLORO-5-ETHYL-1,4,5,13-TETRAHYDRO-5-HYDROXY-10-METHYL-12-[(4-METHYLPIPERIDINO)METHYL]-3H,15H-OXEPINO[3,4:6,7]INDOLIZINO[1,2-B]QUINOLINE-3,15-DIONE MONOHYDROCHLORIDE", "inchikey": "KAQREZSTQZWNAG-GDLZYMKVSA-N", "inchi": "InChI=1S/C29H32ClN3O4/c1-4-29(36)12-26(34)37-15-21-22(29)10-25-27-20(14-33(25)28(21)35)19(13-32-7-5-16(2)6-8-32)18-9-17(3)23(30)11-24(18)31-27/h9-11,16,36H,4-8,12-15H2,1-3H3/t29-/m1/s1", "smiles": "[Cl-].CC[C@@]1(O)CC(=O)OCC2=C1C=C3N(Cc4c(CN5CCC(C)CC5)c6cc(C)c(Cl)cc6nc34)C2=O.[H+]"}, {"compound_id": 3449436, "pref_name": "2-(4-(4-FLUOROPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "WFFUDTYVTBFFSS-WOJGMQOQSA-N", "inchi": "InChI=1S/C16H16FNO3/c1-2-20-18-11-12-19-14-7-9-16(10-8-14)21-15-5-3-13(17)4-6-15/h3-11H,2,12H2,1H3/b18-11+", "smiles": "CCO\\N=C\\COc1ccc(Oc2ccc(F)cc2)cc1"}, {"compound_id": 3237171, "pref_name": "TRIDODECYLAMINE", "inchikey": "SWZDQOUHBYYPJD-UHFFFAOYSA-N", "inchi": 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2124065, "pref_name": "FULVESTRANT", "inchikey": "VWUXBMIQPBEWFH-WCCTWKNTSA-N", "inchi": "InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O"}, {"compound_id": 3454951, "pref_name": "(Z)-2-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "WXUZAHCNPWONDH-UZYVYHOESA-N", "inchi": "InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18-", "smiles": "CNC(=O)\\C(=N/OC)\\c1ccccc1COc2cc(C)ccc2C"}, {"compound_id": 3218162, "pref_name": "5-[(3,5-DITERT-BUTYL-4-HYDROXYPHENYL)METHYL]-1-OXO-1,3-THIAZOLIDIN-4-ONE", "inchikey": "GFFXGNKATQVCIR-UHFFFAOYSA-N", "inchi": 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"1-FLUORO-4-NITROBENZENE", "inchikey": "WFQDTOYDVUWQMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1ccc(F)cc1"}, {"compound_id": 3250253, "pref_name": "N-(2-ETHYLHEXYL)PROPANE-1,3-DIAMINE", "inchikey": "XKXKBRKXBRLPNS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H26N2/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11,13H,3-10,12H2,1-2H3", "smiles": "NCCCNCC(CC)CCCC"}, {"compound_id": 3256734, "pref_name": "C13-LAS", "inchikey": "BKSFODZRXDHRQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32O3S/c1-3-5-6-7-8-9-10-12-17(11-4-2)18-13-15-19(16-14-18)23(20,21)22/h13-17H,3-12H2,1-2H3,(H,20,21,22)", "smiles": "CCCC(c1ccc(cc1)S(=O)(=O)O)CCCCCCCCC"}, {"compound_id": 3238778, "pref_name": "4-[(2,3-DICHLOROPHENYL)AZO]-3-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "BNMBORNABWCVGL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H10Cl2N2O3/c18-12-6-3-7-13(14(12)19)20-21-15-10-5-2-1-4-9(10)8-11(16(15)22)17(23)24/h1-8,22H,(H,23,24)", "smiles": "O=C(O)C1=CC=2C=CC=CC2C(N=NC=3C=CC=C(Cl)C3Cl)=C1O"}, {"compound_id": 3239320, "pref_name": "1-PROPANONE, 1-(2-PIPERIDINYL)-", "inchikey": "FDOBDBWYWMTMKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO/c1-2-8(10)7-5-3-4-6-9-7/h7,9H,2-6H2,1H3", "smiles": "CCC(=O)C1CCCCN1"}, {"compound_id": 3202229, "pref_name": "METHYLMALONIC ACID", "inchikey": "ZIYVHBGGAOATLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)", "smiles": "CC(C(=O)O)C(=O)O"}, {"compound_id": 3249409, "pref_name": "RO 22-1319", "inchikey": "PVZMYDPRVUCJKV-CMPLNLGQSA-N", "inchi": "InChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3/t10-,12+/m0/s1", "smiles": "CCc1c(C)[nH]c2C[C@@H]3CCN(C)C[C@H]3C(=O)c12"}, {"compound_id": 3256255, "pref_name": "PENTOSAN POLYSULFATE", "inchikey": "FCCNSUIJIOOXEZ-SJYYZXOBSA-N", "inchi": 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"InChI=1/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-7,10H,1H3", "smiles": "OC=1C=CC=CC1C=CC"}, {"compound_id": 3446859, "pref_name": "3-CHLORO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-NITROPYRIDIN-2-AMINE", "inchikey": "BFTHNFOEKBFUDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl2F3N5O6/c13-6-1-4(20(23)24)3-18-11(6)19-9-7(21(25)26)2-5(12(15,16)17)8(14)10(9)22(27)28/h1-3H,(H,18,19)", "smiles": "[O-][N+](=O)c1cnc(Nc2c(cc(c(Cl)c2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])c(Cl)c1"}, {"compound_id": 3439015, "pref_name": "(Z)-2-(6-CHLORO-5-FLUORO-2-OXOINDOLIN-3-YLIDENE)-N-P-TOLYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "AFMNZHQKLCTDJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClFN4OS/c1-8-2-4-9(5-3-8)19-16(24)22-21-14-10-6-12(18)11(17)7-13(10)20-15(14)23/h2-7H,1H3,(H2,19,22,24)(H,20,21,23)", "smiles": "Cc1ccc(NC(=S)N\\N=C\\2/C(=O)Nc3cc(Cl)c(F)cc23)cc1"}, {"compound_id": 3226919, "pref_name": "METHYL 3-(TRIMETHOXYSILYL)PROPYL METHYLPHOSPHONATE", "inchikey": "LUVQNLSOWISBKA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H21O6PSi/c1-10-15(5,9)14-7-6-8-16(11-2,12-3)13-4/h6-8H2,1-5H3", "smiles": "O=P(OC)(OCCC[Si](OC)(OC)OC)C"}, {"compound_id": 3236902, "pref_name": "4-(TRIFLUOROMETHOXY)BENZONITRILE", "inchikey": "XWHIXOMWXCHJPP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H", "smiles": "N#CC1=CC=C(OC(F)(F)F)C=C1"}, {"compound_id": 3431407, "pref_name": "(E)-3-(4-(DIMETHYLAMINO)PHENYL)-N-(2-HYDROXYETHYL)ACRYLAMIDE", "inchikey": "UFHQSNSHBUJGET-VMPITWQZSA-N", "inchi": "InChI=1S/C13H18N2O2/c1-15(2)12-6-3-11(4-7-12)5-8-13(17)14-9-10-16/h3-8,16H,9-10H2,1-2H3,(H,14,17)/b8-5+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)NCCO)cc1"}, {"compound_id": 3244987, "pref_name": "M-ISOPROPENYLCHLOROBENZENE", "inchikey": "KECZPSPBNNGWDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl/c1-7(2)8-4-3-5-9(10)6-8/h3-6H,1H2,2H3", "smiles": "CC(=C)c1cccc(Cl)c1"}, {"compound_id": 2320968, "pref_name": "ENMD-981693", "inchikey": "OVSKGTONMLKNPZ-UHFFFAOYSA-N", "inchi": 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3240692, "pref_name": "2-DECANONE", "inchikey": "ZAJNGDIORYACQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3", "smiles": "CCCCCCCCC(=O)C"}, {"compound_id": 3196254, "pref_name": "TRIS(1-METHYLHEPTYL) BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "UVCNQUKPQSCICG-UHFFFAOYSA-N", "inchi": "InChI=1/C33H54O6/c1-7-10-13-16-19-25(4)37-31(34)28-22-23-29(32(35)38-26(5)20-17-14-11-8-2)30(24-28)33(36)39-27(6)21-18-15-12-9-3/h22-27H,7-21H2,1-6H3", "smiles": "O=C(OC(C)CCCCCC)C1=CC=C(C(=O)OC(C)CCCCCC)C(=C1)C(=O)OC(C)CCCCCC"}, {"compound_id": 3458176, "pref_name": "4-ACETAMIDOPHENYL-2-[{4-{(4-ACETAMIDOPHENOXY)CARBONYL}PHENYL}{2-(NITROOXY)ETHYL}AMINO]BENZOATE", "inchikey": "UZZDRMJLEVRDQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H28N4O9/c1-21(37)33-24-9-15-27(16-10-24)44-31(39)23-7-13-26(14-8-23)35(19-20-43-36(41)42)30-6-4-3-5-29(30)32(40)45-28-17-11-25(12-18-28)34-22(2)38/h3-18H,19-20H2,1-2H3,(H,33,37)(H,34,38)", "smiles": 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"InChI=1S/C32H67NO10/c1-2-3-4-5-6-7-8-9-10-11-13-34-15-17-36-19-21-38-23-25-40-27-29-42-31-32-43-30-28-41-26-24-39-22-20-37-18-16-35-14-12-33/h2-33H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3207082, "pref_name": "UNCINEOL", "inchikey": "WMOPMQRJLLIEJV-IUODEOHRSA-N", "inchi": "InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15-/m1/s1", "smiles": "CC1=C2C[C@@H](CC[C@@]2(C)CCC1)C(C)(C)O"}, {"compound_id": 3440293, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-(FURAN-2-YLMETHYLAMINO)PENT-2-ENOATE", "inchikey": "SFXUDYGLOOMPAU-YPKPFQOOSA-N", "inchi": "InChI=1S/C15H20N2O4/c1-3-14(17-11-12-6-5-7-20-12)13(10-16)15(18)21-9-8-19-4-2/h5-7,17H,3-4,8-9,11H2,1-2H3/b14-13-", "smiles": "CCOCCOC(=O)\\C(=C(\\CC)/NCc1occc1)\\C#N"}, {"compound_id": 3212732, "pref_name": "(Z)-1-BROMOHEX-3-ENE", "inchikey": "HSNATJOWAYTBGM-ARJAWSKDSA-N", "inchi": "InChI=1/C6H11Br/c1-2-3-4-5-6-7/h3-4H,2,5-6H2,1H3", "smiles": "BrCCC=CCC"}, {"compound_id": 3257280, "pref_name": "HEXOPYRRONIUM", "inchikey": "NEFZSDAFBFJUNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30NO3/c1-21(2)14-13-18(15-21)24-19(22)20(23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3,5-6,9-10,17-18,23H,4,7-8,11-15H2,1-2H3/q+1", "smiles": "[Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(C2CCCCC2)c3ccccc3"}, {"compound_id": 3248945, "pref_name": "SODIUM 4-[[4-[[(2,6-DIMETHOXYPYRIMIDIN-4-YL)AMINO]SULPHONYL]PHENYL]AMINO]-4-OXOISOCROTONATE", "inchikey": "IFEIDRGLYNQWDO-CFYXSCKTSA-M", "inchi": "InChI=1/C16H16N4O7S.Na/c1-26-14-9-12(18-16(19-14)27-2)20-28(24,25)11-5-3-10(4-6-11)17-13(21)7-8-15(22)23;/h3-9H,1-2H3,(H,17,21)(H,22,23)(H,18,19,20);/q;+1/p-1", "smiles": "[Na+].COc1cc(NS(=O)(=O)c2ccc(NC(=O)C=C/C(=O)[O-])cc2)nc(OC)n1"}, {"compound_id": 3198241, "pref_name": "DIMOXYLINE", "inchikey": "NFABMCCMPXXBFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO4/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18/h7-9,11-13H,6,10H2,1-5H3", "smiles": "CCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC;CCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC.O[P](O)(O)=O"}, {"compound_id": 3232642, "pref_name": "2-BROMO-6-CHLORO-4-NITROANILINE", "inchikey": "GLUCALKKMFBJEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrClN2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2", "smiles": "Nc1c(Cl)cc(cc1Br)[N+](=O)[O-]"}, {"compound_id": 3207518, "pref_name": "6-METHOXY-1,4-DIMETHYL-9H-CARBAZOLE-2-CARBALDEHYDE", "inchikey": "ONWQRYWVYUOPML-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15NO2/c1-9-6-11(8-18)10(2)16-15(9)13-7-12(19-3)4-5-14(13)17-16/h4-8,17H,1-3H3", "smiles": "O=CC=1C=C(C=2C3=CC(OC)=CC=C3NC2C1C)C"}, {"compound_id": 3258946, "pref_name": "TRIS[3-(ALLYLOXY)-2-CHLOROPROPYL] PHOSPHITE", "inchikey": "KIJPXDAIDVAZHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30Cl3O6P/c1-4-7-22-10-16(19)13-25-28(26-14-17(20)11-23-8-5-2)27-15-18(21)12-24-9-6-3/h4-6,16-18H,1-3,7-15H2", "smiles": "ClC(COP(OCC(Cl)COCC=C)OCC(Cl)COCC=C)COCC=C"}, {"compound_id": 3450166, "pref_name": "(1S,2R,4S,5R,6S,7R,8R,9R,12R)-4,5,8,12-TETRAKIS(ACETYLOXY)-6-(HYDROXYMETHYL)-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "WBPCDFQDJNMSIL-SBPMNOIXSA-N", "inchi": "InChI=1S/C30H38O12/c1-15-13-21(37-16(2)32)24(39-18(4)34)29(14-31)26(41-27(36)20-11-9-8-10-12-20)23(38-17(3)33)22-25(40-19(5)35)30(15,29)42-28(22,6)7/h8-12,15,21-26,31H,13-14H2,1-7H3/t15-,21+,22-,23-,24+,25-,26+,29+,30-/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(CO)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)C)[C@@H]4[C@@H](OC(=O)C)[C@]12OC4(C)C"}, {"compound_id": 3234631, "pref_name": "1,1'-OXYBIS[1,2,2-TRIFLUOROETHYLENE]", "inchikey": "RRZIJNVZMJUGTK-UHFFFAOYSA-N", "inchi": "InChI=1/C4F6O/c5-1(6)3(9)11-4(10)2(7)8", "smiles": "FC(F)=C(F)OC(F)=C(F)F"}, {"compound_id": 3228141, "pref_name": "2,4,8-TRIMETHYL-3,7-NONADIEN-2-OL", "inchikey": "BPIALUCKEZWHIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,9,13H,6,8H2,1-5H3", "smiles": "CC(=CCCC(=CC(C)(C)O)C)C"}, {"compound_id": 3234168, "pref_name": "1,4-NAPHTHALENEDIONE, 5-HYDROXY-2-METHYL-", "inchikey": "VCMMXZQDRFWYSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3", "smiles": "CC1=CC(=O)c2c(cccc2O)C1=O"}, {"compound_id": 3223512, "pref_name": "ETHION MONOOXON", "inchikey": "QPNPEPLJFIUWDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22O5P2S3/c1-5-11-15(10,12-6-2)18-9-19-16(17,13-7-3)14-8-4/h5-9H2,1-4H3", "smiles": "CCO[P](=O)(OCC)SCS[P](=S)(OCC)OCC;CCOP(=O)(OCC)SCSP(=S)(OCC)OCC"}, {"compound_id": 3196214, "pref_name": "2-[[(4-METHOXYPHENYL)METHYLHYDRAZONO]METHYL]-1,3,3-TRIMETHYL-5-NITRO-3H-INDOLIUM CHLORIDE", "inchikey": "HBKPYYFAMNLTQF-UHFFFAOYSA-M", "inchi": "InChI=1/C20H23N4O3.ClH/c1-20(2)17-12-15(24(25)26)8-11-18(17)22(3)19(20)13-21-23(4)14-6-9-16(27-5)10-7-14;/h6-13H,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].COc1ccc(cc1)N(C)N=CC3=[N+](/C)c2ccc(cc2C3(C)C)[N+]([O-])=O"}, {"compound_id": 3215857, "pref_name": "ACETONITRILE, (M-CHLOROPHENYL)-", "inchikey": "GTIKLPYCSAMPNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2", "smiles": "Clc1cccc(CC#N)c1"}, {"compound_id": 3427307, "pref_name": "4-((9-((2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-9H-PURIN-6-YLTHIO)METHYL)BENZONITRILE ", "inchikey": "YRFHAYJJVGLEQC-SCFUHWHPSA-N", "inchi": "InChI=1S/C18H17N5O4S/c19-5-10-1-3-11(4-2-10)7-28-17-13-16(20-8-21-17)23(9-22-13)18-15(26)14(25)12(6-24)27-18/h1-4,8-9,12,14-15,18,24-26H,6-7H2/t12-,14-,15-,18-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(cc4)C#N)ncnc23"}, {"compound_id": 3243467, "pref_name": "ACETHION", "inchikey": "AISZOMRXKKCPIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17O4PS2/c1-4-10-8(9)7-15-13(14,11-5-2)12-6-3/h4-7H2,1-3H3", "smiles": "CCOC(=O)CS[P](=S)(OCC)OCC"}, {"compound_id": 3207915, "pref_name": "SODIUM 4-FLUORO-A-HYDROXY-3-PHENOXYTOLUENE-A-SULPHONATE", "inchikey": "QIJSEHQLBAGBPV-UHFFFAOYSA-M", "inchi": "InChI=1/C13H11FO5S.Na/c14-11-7-6-9(13(15)20(16,17)18)8-12(11)19-10-4-2-1-3-5-10;/h1-8,13,15H,(H,16,17,18);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C(O)C1=CC=C(F)C(OC=2C=CC=CC2)=C1"}, {"compound_id": 3448867, "pref_name": "(R)-(-)-2-(1H-INDOL-3-YL)SUCCINIC ACID", "inchikey": "HVTXQEBIPXLXDW-MRVPVSSYSA-N", "inchi": "InChI=1S/C12H11NO4/c14-11(15)5-8(12(16)17)9-6-13-10-4-2-1-3-7(9)10/h1-4,6,8,13H,5H2,(H,14,15)(H,16,17)/t8-/m1/s1", "smiles": "OC(=O)C[C@@H](C(=O)O)c1c[nH]c2ccccc12"}, {"compound_id": 3237137, "pref_name": "PHENYL DI(P-TOLYL) PHOSPHATE", "inchikey": "NVMHZSCMWYZDCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19O4P/c1-16-8-12-19(13-9-16)23-25(21,22-18-6-4-3-5-7-18)24-20-14-10-17(2)11-15-20/h3-15H,1-2H3", "smiles": "Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccc(C)cc2)cc1"}, {"compound_id": 3194687, "pref_name": "2-CHLOROETHYL METHANESULFONATE", "inchikey": "FMMYTRQXHORTCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7ClO3S/c1-8(5,6)7-3-2-4/h2-3H2,1H3", "smiles": "CS(=O)(=O)OCCCl"}, {"compound_id": 3243189, "pref_name": "2-PHENYLPHTHALAZIN-1(2H)-ONE", "inchikey": "BCCBXCGRKOKWBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O/c17-14-13-9-5-4-6-11(13)10-15-16(14)12-7-2-1-3-8-12/h1-10H", "smiles": "C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C=N2"}, {"compound_id": 3455286, "pref_name": "6-METHYL-3-(O-TOLYLOXY)-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "LCRYJRCNZTXTKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F3N2O/c1-12-6-3-4-9-17(12)25-18-16(10-13(2)23-24-18)14-7-5-8-15(11-14)19(20,21)22/h3-11H,1-2H3", "smiles": "Cc1cc(c(Oc2ccccc2C)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3231559, "pref_name": "P-MENTHANE-3,-8-DIOL", "inchikey": "LMXFTMYMHGYJEI-IWSPIJDZSA-N", "inchi": "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1", "smiles": "C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)O"}, {"compound_id": 3260990, "pref_name": "BENZENESULFONAMIDE, 3-AMINO-N-PHENYL-", "inchikey": "SOZFVONLAQIHRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2S/c13-10-5-4-8-12(9-10)17(15,16)14-11-6-2-1-3-7-11/h1-9,14H,13H2", "smiles": "Nc1cc(ccc1)S(=O)(=O)Nc1ccccc1"}, {"compound_id": 3226260, "pref_name": "BISPHENOL - O - QUINONE", "inchikey": "NZZDOSANPOZUPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16H,1-2H3", "smiles": "CC(C)(C1=CC=C(O)C=C1)C1=CC(=O)C(=O)C=C1"}, {"compound_id": 3201632, "pref_name": "BENZENEACETALDEHYDE, .ALPHA.-METHYL-4-(1-METHYLETHYL)-", "inchikey": "IZQUWQPXCQLTJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-9(2)11-4-6-12(7-5-11)10(3)8-13/h4-10H,1-3H3", "smiles": "CC(C)c1ccc(cc1)C(C)C=O"}, {"compound_id": 3234620, "pref_name": "(CHLOROMETHYL)BIS(4-FLUOROPHENYL)METHYLSILANE", "inchikey": "SPFTYBCGSWVBBX-UHFFFAOYSA-N", "smiles": "C[Si](C2=CC=C(F)C=C2)(CCl)C1=CC=C(F)C=C1"}, {"compound_id": 3440713, "pref_name": "4-(5-(3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOL-5-YL)-4-METHYLTHIOPHEN-2-YL)-4-HYDROXYCYCLOHEXANONE", "inchikey": "NVISKBPISPOUJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClFN3O2S/c1-11-10-15(20(27)8-6-12(26)7-9-20)28-17(11)19-23-18(24-25(19)2)16-13(21)4-3-5-14(16)22/h3-5,10,27H,6-9H2,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)C4(O)CCC(=O)CC4"}, {"compound_id": 3244627, "pref_name": "2-BUTENE, 2-BROMO-", "inchikey": "UILZQFGKPHAAOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Br/c1-3-4(2)5/h3H,1-2H3/b4-3+", "smiles": "C/C=C(C)/Br"}, {"compound_id": 3224566, "pref_name": "PENTABROMOPHENYL BUTYRATE", "inchikey": "HQJQYDVEVAJKDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Br5O2/c1-2-3-4(16)17-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3", "smiles": "CCCC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3446465, "pref_name": "2-AMINO-4-(2-CHLORO-7-METHYLQUINOLIN-3-YL)-6-(PHENYLSULFANYL)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "BQQYDHKNIPBYAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14ClN5S/c1-13-7-8-14-10-16(21(24)28-19(14)9-13)20-17(11-25)22(27)29-23(18(20)12-26)30-15-5-3-2-4-6-15/h2-10H,1H3,(H2,27,29)", "smiles": "Cc1ccc2cc(c(Cl)nc2c1)c3c(C#N)c(N)nc(Sc4ccccc4)c3C#N"}, {"compound_id": 3207765, "pref_name": "C18, 6 EO CARBOXYMETHYLATED ACID", "inchikey": "VZJSJVDNGDMJFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-19-20-34-21-22-35-23-24-36-25-26-37-27-28-38-29-30(31)32/h2-29H2,1H3,(H,31,32)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3241818, "pref_name": "5-FURFURYL-5-ISOPROPYLBARBITURIC ACID", "inchikey": "GPMGSASPWYMZHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O4/c1-7(2)12(6-8-4-3-5-18-8)9(15)13-11(17)14-10(12)16/h3-5,7H,6H2,1-2H3,(H2,13,14,15,16,17)", "smiles": "CC(C)C1(Cc2ccco2)C(=O)NC(=O)NC1=O"}, {"compound_id": 3232758, "pref_name": "4-[(3-AMINOBENZOYL)AMINO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONIC ACID", "inchikey": "GXAGGOUUTLWTGU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N2O8S2/c18-10-3-1-2-9(6-10)17(21)19-13-4-5-15(29(25,26)27)12-7-11(28(22,23)24)8-14(20)16(12)13/h1-8,20H,18H2,(H,19,21)(H,22,23,24)(H,25,26,27)", "smiles": "O=C(NC1=CC=C(C=2C=C(C=C(O)C12)S(=O)(=O)O)S(=O)(=O)O)C=3C=CC=C(N)C3"}, {"compound_id": 3433495, "pref_name": "(E)-2-ETHOXYETHYL 2-CYANO-3-((DIISOPROPOXYPHOSPHORYL)(PHENYL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "FVAVQFTVBKOPJA-XUTLUUPISA-N", "inchi": "InChI=1S/C22H33N2O6PS/c1-7-27-13-14-28-22(25)19(15-23)21(32-6)24-20(18-11-9-8-10-12-18)31(26,29-16(2)3)30-17(4)5/h8-12,16-17,20,24H,7,13-14H2,1-6H3/b21-19+", "smiles": "CCOCCOC(=O)\\C(=C(/NC(c1ccccc1)P(=O)(OC(C)C)OC(C)C)\\SC)\\C#N"}, {"compound_id": 3208493, "pref_name": "A-CYCLOHEXYLMANDELIC ACID", "inchikey": "YTRNSQPXEDGWMR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)", "smiles": "O=C(O)C(O)(C=1C=CC=CC1)C2CCCCC2"}, {"compound_id": 3225820, "pref_name": "AURIN", "inchikey": "FYEHYMARPSSOBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H", "smiles": "Oc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1ccc(O)cc1"}, {"compound_id": 3222825, "pref_name": "TRIDECYLAMINE, BRANCHED AND LINEAR", "inchikey": "KFBNTNYCQVDLBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29N/c1-3-10-13(4-2)11-8-6-5-7-9-12-14/h13H,3-12,14H2,1-2H3", "smiles": "CCCC(CC)CCCCCCCN"}, {"compound_id": 3257610, "pref_name": "DIDECYLMETHYL[3-(TRIMETHOXYSILYL)PROPYL]AMMONIUM CHLORIDE", "inchikey": "AXPYABZPAWSUMG-UHFFFAOYSA-M", "inchi": "InChI=1/C27H60NO3Si.ClH/c1-7-9-11-13-15-17-19-21-24-28(3,25-22-20-18-16-14-12-10-8-2)26-23-27-32(29-4,30-5)31-6;/h7-27H2,1-6H3;1H/q+1;/p-1", "smiles": "[Cl-].O(C)[Si](OC)(OC)CCC[N+](C)(CCCCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3434049, "pref_name": "METHYL 7-(2,2,2-TRICHLOROACETYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "WCQGXJDKJYATKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Cl3N2O3/c1-24-15(23)9-3-2-4-11-13(9)21-10-6-5-8(7-12(10)20-11)14(22)16(17,18)19/h2-7H,1H3", "smiles": "COC(=O)c1cccc2nc3cc(ccc3nc12)C(=O)C(Cl)(Cl)Cl"}, {"compound_id": 3242850, "pref_name": "2-CYCLOHEXYLIDENEHYDRAZINECARBOXAMIDE", "inchikey": "KZDDDHJBINUIKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5H2,(H3,8,10,11)", "smiles": "NC(=O)NN=C1CCCCC1"}, {"compound_id": 3448877, "pref_name": "3-(5-(2-FLUOROPHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)-6-METHYL-1-(2,4,5-TRICHLOROPHENYL)PYRIDAZIN-4(1H)-ONE", "inchikey": "VRXKDRUCVZRHAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11Cl3FN5OS/c1-9-6-16(29)17(27-28(9)15-8-11(21)10(20)7-12(15)22)18-25-26-19(30-18)24-14-5-3-2-4-13(14)23/h2-8H,1H3,(H,24,26)", "smiles": "CC1=CC(=O)C(=NN1c2cc(Cl)c(Cl)cc2Cl)c3nnc(Nc4ccccc4F)s3"}, {"compound_id": 3223252, "pref_name": "1-HEPTYNE", "inchikey": "YVXHZKKCZYLQOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3", "smiles": "CCCCCC#C"}, {"compound_id": 3123063, "pref_name": "25-HYDROXYERGOCALCIFEROL-", "inchikey": "KJKIIUAXZGLUND-ICCVIKJNSA-N", "inchi": "InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1", "smiles": "C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12"}, {"compound_id": 3218431, "pref_name": "BENZENECARBOTHIOAMIDE, N-PHENYL-", "inchikey": "BOQKCADLPNLYCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NS/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)", "smiles": "S=C(Nc1ccccc1)c1ccccc1"}, {"compound_id": 3212302, "pref_name": "CUPRATE(2-), [29H,31H-PHTHALOCYANINEDISULFONATO(4-)-N29,N30,N31,N32]-,DIHYDROGEN, COMPD. WITH 2-ETHYL-N-(2-ETHYLHEXYL)-1-HEXANAMINE (1:2)", "inchikey": "GBTNCRZBGFMBGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H18N8O6S2.2C16H35N.Cu/c41-47(42,43)15-9-11-21-23(13-15)32-38-29(21)36-27-18-6-2-1-5-17(18)25(34-27)33-26-19-7-3-4-8-20(19)28(35-26)37-31-24-14-16(48(44,45)46)10-12-22(24)30(39-31)40-32;2*1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2;/h1-14,21,25H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);2*15-17H,5-14H2,1-4H3;/q-2;;;+2", "smiles": "[Cu++].CCCCC(CC)CNCC(CC)CCCC.CCCCC(CC)CNCC(CC)CCCC.OS(=O)(=O)C1=CC2=C3[N-]C(=N/C4=NC(N=C5/[N-]C(=N/C6=N/C(=N3)/C3=C6C=C(C=C3)S(O)(=O)=O)C3=C5C=CC=C3)C3=C4C=CC=C3)C2C=C1"}, {"compound_id": 3258009, "pref_name": "AMINES, C18 SATURATED 12 EO", "inchikey": "WIOKOBAGIHTVHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H87NO12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-37-39-54-41-42-55-40-38-53-36-34-51-32-30-49-28-26-47-24-22-45-20-18-43/h2-43H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3224578, "pref_name": "4-METHYLPENTANE-2,3-DIONE.", "inchikey": "JENYBWHRLYZSSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3", "smiles": "CC(C)C(=O)C(C)=O"}, {"compound_id": 3226578, "pref_name": "2-ETHYL-4,5-DIHYDRO-4,4-DIMETHYLOXAZOLE", "inchikey": "FGURMUFTHTVTAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c1-4-6-8-7(2,3)5-9-6/h4-5H2,1-3H3", "smiles": "CCC1=NC(C)(C)CO1"}, {"compound_id": 3233129, "pref_name": "4-HYDROXY(1,1'-BIPHENYL)-3-CARBOXYLIC ACID", "inchikey": "LGERKUYJCZOBTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H,(H,15,16)", "smiles": "OC(=O)c1cc(ccc1O)c1ccccc1"}, {"compound_id": 3447089, "pref_name": "(10S)-COROSSOLINE", "inchikey": "GBNCDYGXXWZSAO-KTJZJERCSA-N", "inchi": "InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+/m0/s1", "smiles": "CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CCCC[C@@H](O)CCCCCCCC2=C[C@H](C)OC2=O"}, {"compound_id": 3232885, "pref_name": "N-D-GLUCONOYLGLYCINE", "inchikey": "QEHGETHQXBNOTO-XYXSHXKPSA-N", "inchi": "InChI=1S/C8H15NO8/c10-2-3(11)5(14)6(15)7(16)8(17)9-1-4(12)13/h3,5-7,10-11,14-16H,1-2H2,(H,9,17)(H,12,13)/t3-,5-,6+,7-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCC(=O)O"}, {"compound_id": 3453300, "pref_name": "2-CYANO-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "ZCARYTJGOVGWAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3OS2/c1-11(2)6-3-13-8(5-9,7(10)12)14-4-6/h6H,3-4H2,1-2H3,(H2,10,12)", "smiles": "CN(C)C1CSC(SC1)(C#N)C(=O)N"}, {"compound_id": 3237693, "pref_name": "N,N-DIBUTYLOCTANAMIDE", "inchikey": "IRACWGPKDYUZEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H33NO/c1-4-7-10-11-12-13-16(18)17(14-8-5-2)15-9-6-3/h4-15H2,1-3H3", "smiles": "CCCCCCCC(=O)N(CCCC)CCCC"}, {"compound_id": 3213454, "pref_name": "4-[(4-FLUOROPHENYL)METHYLENE]-2-PHENYLOXAZOL-5(4H)-ONE", "inchikey": "GGMAOSAZKMNBHB-UHFFFAOYSA-N", "inchi": "InChI=1/C16H10FNO2/c17-13-8-6-11(7-9-13)10-14-16(19)20-15(18-14)12-4-2-1-3-5-12/h1-10H", "smiles": "O=C1OC(=NC1=CC2=CC=C(F)C=C2)C=3C=CC=CC3"}, {"compound_id": 3193654, "pref_name": "SODIUM 5-[(3,5-DICHLORO-2-HYDROXYPHENYL)AZO]-4-[(ETHOXYCARBONYL)AMINO]-6-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "JCSWKKKPQIJIEQ-UHFFFAOYSA-M", "inchi": "InChI=1/C19H15Cl2N3O7S.Na/c1-2-31-19(27)22-13-8-11(32(28,29)30)5-9-3-4-15(25)17(16(9)13)24-23-14-7-10(20)6-12(21)18(14)26;/h3-8,25-26H,2H2,1H3,(H,22,27)(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].O=C(OCC)NC1=CC(=CC2=CC=C(O)C(N=NC=3C=C(Cl)C=C(Cl)C3O)=C21)S(=O)(=O)[O-]"}, {"compound_id": 3232378, "pref_name": "AMIFLOXACIN", "inchikey": "RUXPNBWPIRDVTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19FN4O3/c1-18-21-9-11(16(23)24)15(22)10-7-12(17)14(8-13(10)21)20-5-3-19(2)4-6-20/h7-9,18H,3-6H2,1-2H3,(H,23,24)", "smiles": "CNn1cc(c(=O)c2c1cc(c(c2)F)N3CCN(CC3)C)C(=O)O"}, {"compound_id": 3218845, "pref_name": "TRIS[2,4-DI-TERT-BUTYL)-5-METHYLPHENYL] PHOSPHITE", "inchikey": "LTXMJHWSYUANCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H69O3P/c1-28-22-37(34(43(13,14)15)25-31(28)40(4,5)6)46-49(47-38-23-29(2)32(41(7,8)9)26-35(38)44(16,17)18)48-39-24-30(3)33(42(10,11)12)27-36(39)45(19,20)21/h22-27H,1-21H3", "smiles": "Cc1cc(OP(Oc2cc(C)c(cc2C(C)(C)C)C(C)(C)C)Oc2c(cc(c(C)c2)C(C)(C)C)C(C)(C)C)c(cc1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3247757, "pref_name": "PICLOXYDINE", "inchikey": "YNCLPFSAZFGQCD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)", "smiles": "ClC1=CC=C(C=C1)NC(=N)NC(=N)N2CCN(C(=N)NC(=N)NC3=CC=C(Cl)C=C3)CC2"}, {"compound_id": 3431632, "pref_name": "SID89850681 ", "inchikey": "NYFHVSARWRNBEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NOS/c15-12(13-6-8-14-9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2", "smiles": "S=C(Cc1ccccc1)N2CCOCC2"}, {"compound_id": 3194630, "pref_name": "20-ETHYL-1,16-DIMETHOXY-4-(METHOXYMETHYL)ACONITANE-8,14-DIOL (TALATISAMINE)", "inchikey": "BDCURAWBZJMFIK-FLDLCTCNSA-N", "inchi": "InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC"}, {"compound_id": 3440724, "pref_name": "2,3-DIMETHYL-(1ALPHA,6ALPHA,2BETA,5BETA)-12-OXATRICYCLO-[4.4.1.12,5]-DODEC-3-EN-11-ONE", "inchikey": "LFNOUMDJRRFSAS-BLFANLJRSA-N", "inchi": "InChI=1S/C13H18O2/c1-8-7-11-9-5-3-4-6-10(12(9)14)13(8,2)15-11/h7,9-11H,3-6H2,1-2H3/t9-,10+,11+,13+/m1/s1", "smiles": 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"(S)-2-METHYLBUTYL OCTANOATE", "inchikey": "XZLBJDGPIWDVIJ-LBPRGKRZSA-N", "inchi": "InChI=1S/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3/t12-/m0/s1", "smiles": "CCCCCCCC(=O)OCC(C)CC"}, {"compound_id": 3445181, "pref_name": "2,3-DIHYDRO-[1,4]DITHIINO[2,3-C]FURAN-5,7-DIONE", "inchikey": "MXSSHXZXAAXCOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4O3S2/c7-5-3-4(6(8)9-5)11-2-1-10-3/h1-2H2", "smiles": "O=C1OC(=O)C2=C1SCCS2"}, {"compound_id": 3238548, "pref_name": "2-QUINOLINEMETHANOL, ALPHA-ETHYL-", "inchikey": "NZUSIRTZUGQDDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO/c1-2-12(14)11-8-7-9-5-3-4-6-10(9)13-11/h3-8,12,14H,2H2,1H3", "smiles": "CCC(c1ccc2ccccc2n1)O"}, {"compound_id": 3237415, "pref_name": "PYRAZINAMIDE", "inchikey": "IPEHBUMCGVEMRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)", "smiles": "NC(=O)c1cnccn1"}, {"compound_id": 3450006, "pref_name": "1-(DIMETHYLCARBAMOYLOXY)-4-MESITYL-2,2-DIMETHYL-5-OXO-2,5-DIHYDRO-1H-PYRROL-3-YL 3,3-DIMETHYLBUTANOATE", "inchikey": "MRUWYAFTCSNTAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34N2O5/c1-14-11-15(2)18(16(3)12-14)19-20(30-17(27)13-23(4,5)6)24(7,8)26(21(19)28)31-22(29)25(9)10/h11-12H,13H2,1-10H3", "smiles": "CN(C)C(=O)ON1C(=O)C(=C(OC(=O)CC(C)(C)C)C1(C)C)c2c(C)cc(C)cc2C"}, {"compound_id": 3220537, "pref_name": "BIS[STILBENE-?,?-DITHIOLATO(2-)]NICKEL", "inchikey": "NMKWXSJCBBEWEN-DEWSNNOYSA-J", "inchi": "InChI=1S/2C14H12S2.Ni/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h2*1-10,15-16H;/q;;+4/p-4/b2*14-13-;", "smiles": "[Ni]|1|2(|[S-]C(=C([S-]|1)c3ccccc3)c4ccccc4)|[S-]C(=C([S-]|2)c5ccccc5)c6ccccc6;S1C(=C(S[Ni]11SC(=C(S1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3195302, "pref_name": "3-CHLOROPROPANOIC ACID", "inchikey": "QEYMMOKECZBKAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)", "smiles": "OC(=O)CCCl"}, {"compound_id": 3258510, "pref_name": "2-HEXYLDECYL OCTANOATE", "inchikey": "NNHMAUVBQAHWPH-UHFFFAOYSA-N", "inchi": "InChI=1/C24H48O2/c1-4-7-10-13-15-17-20-23(19-16-12-9-6-3)22-26-24(25)21-18-14-11-8-5-2/h23H,4-22H2,1-3H3", "smiles": "O=C(OCC(CCCCCC)CCCCCCCC)CCCCCCC"}, {"compound_id": 3441764, "pref_name": "2,3-DICHLORO-5,6-DIMETHYL-1,4-BENZOQUINONE", "inchikey": "AYRNOTNKIMVGIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O2/c1-3-4(2)8(12)6(10)5(9)7(3)11/h1-2H3", "smiles": "CC1=C(C)C(=O)C(=C(Cl)C1=O)Cl"}, {"compound_id": 3222618, "pref_name": "[1,3,8,10-TETRAHYDRO-1,3,8,10-TETRAOXOANTHRA[2,1,9-DEF:6,5,10-D'E'F']DIISOQUINOLINE-2,9-DIYL]DI-M-PHENYLENE BIS(THIOCYANATE)", "inchikey": "AXMXHZAKIVTXGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H16N4O4S2/c39-17-47-21-5-1-3-19(15-21)41-35(43)27-11-7-23-25-9-13-29-34-30(38(46)42(37(29)45)20-4-2-6-22(16-20)48-18-40)14-10-26(32(25)34)24-8-12-28(36(41)44)33(27)31(23)24/h1-16H", "smiles": "O=C1N(C(=O)c2ccc3c4ccc5C(=O)N(C(=O)c6ccc(c7ccc1c2c37)c4c56)c8cccc(SC#N)c8)c9cccc(SC#N)c9"}, {"compound_id": 3229094, "pref_name": "SULFAMIDE, N,N-DIMETHYL-", "inchikey": "QMHAHUAQAJVBIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)", "smiles": "S(=O)(=O)(N)N(C)C"}, {"compound_id": 3444910, "pref_name": "N-(4-METHOXYPHENETHYL)-2-(5-((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETAMIDE", "inchikey": "VQFQJNBNEXYRBO-HMAPJEAMSA-N", "inchi": "InChI=1S/C25H21ClN2O4S2/c1-31-19-8-2-16(3-9-19)12-13-27-23(29)15-28-24(30)22(34-25(28)33)14-20-10-11-21(32-20)17-4-6-18(26)7-5-17/h2-11,14H,12-13,15H2,1H3,(H,27,29)/b22-14-", "smiles": "COc1ccc(CCNC(=O)CN2C(=S)S\\C(=C/c3oc(cc3)c4ccc(Cl)cc4)\\C2=O)cc1"}, {"compound_id": 3427941, "pref_name": "DICHLON", "inchikey": "SVPKNMBRVBMTLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H", "smiles": "ClC1=C(Cl)C(=O)c2ccccc2C1=O"}, {"compound_id": 3195322, "pref_name": "ACETIC ACID, 2,2'-[1,4-PHENYLENEBIS(OXY)]BIS-", "inchikey": "DNXOCFKTVLHUMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O6/c11-9(12)5-15-7-1-2-8(4-3-7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)COc1ccc(OCC(=O)O)cc1"}, {"compound_id": 3209180, "pref_name": "DIPOTASSIUM BIS(3-SULPHONATOPROPYL) METHYLENESUCCINATE", "inchikey": "BZASUCJNBDKYOZ-UHFFFAOYSA-L", "inchi": "InChI=1S/C11H18O10S2/c1-9(11(13)21-5-3-7-23(17,18)19)8-10(12)20-4-2-6-22(14,15)16/h1-8H2,(H,14,15,16)(H,17,18,19)", "smiles": "[K+].[K+].[O-]S(=O)(=O)CCCOC(=O)CC(=C)C(=O)OCCCS([O-])(=O)=O"}, {"compound_id": 3245331, "pref_name": "2-METHOXYPHENOL", "inchikey": "LHGVFZTZFXWLCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3", "smiles": "C1=C(C(=CC=C1)O)OC"}, {"compound_id": 3214752, "pref_name": "4-TERT-BUTYLBENZENESULFONAMIDE", "inchikey": "KYDZEZNYRFJCSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H2,11,12,13)", "smiles": "CC(C)(C)C1=CC=C(C=C1)S(N)(=O)=O"}, {"compound_id": 3204427, "pref_name": "2-DECYLTETRADECYL LAURATE", "inchikey": "PRAQHFXSEMSCMI-UHFFFAOYSA-N", "inchi": "InChI=1/C36H72O2/c1-4-7-10-13-16-19-21-23-26-29-32-35(31-28-25-22-18-15-12-9-6-3)34-38-36(37)33-30-27-24-20-17-14-11-8-5-2/h35H,4-34H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCCCC)CCCCCCCCCCCC)CCCCCCCCCCC"}, {"compound_id": 3203113, "pref_name": "OXYBISPROPANEDIOL", "inchikey": "INYYNOYMASELSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O5/c1-3-5(7,8)11-6(9,10)4-2/h7-10H,3-4H2,1-2H3", "smiles": "CCC(O)(O)OC(O)(O)CC"}, {"compound_id": 3443938, "pref_name": "N-(2-(3-NITROPHENOXY)ETHYL)-N-PROPYLPROPAN-1-AMINE", "inchikey": "SJKWFNMETVMMJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O3/c1-3-8-15(9-4-2)10-11-19-14-7-5-6-13(12-14)16(17)18/h5-7,12H,3-4,8-11H2,1-2H3", "smiles": "CCCN(CCC)CCOc1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3237957, "pref_name": "SODIUM 3-[[4-[(4-ETHOXYPHENYL)AZO]-1-NAPHTHYL]AZO]BENZENESULPHONATE", "inchikey": "FTYDFSDLKHVWLD-UHFFFAOYSA-M", "inchi": "InChI=1/C24H20N4O4S.Na/c1-2-32-19-12-10-17(11-13-19)25-27-23-14-15-24(22-9-4-3-8-21(22)23)28-26-18-6-5-7-20(16-18)33(29,30)31;/h3-16H,2H2,1H3,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC3=CC=C(OCC)C=C3)C=4C=CC=CC24)C1"}, {"compound_id": 3242319, "pref_name": "1-ETHYL-3-NITROBENZENE", "inchikey": "RXAKLPGKSXJZEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3", "smiles": "CCc1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3258139, "pref_name": "1,4-DIAMINO-2,3-DIBROMOANTHRAQUINONE", "inchikey": "WETZVVQTMWRYHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Br2N2O2/c15-9-10(16)12(18)8-7(11(9)17)13(19)5-3-1-2-4-6(5)14(8)20/h1-4H,17-18H2", "smiles": "Nc1c(Br)c(Br)c(N)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3441309, "pref_name": "N-(3,4-DICHLOROPHENYLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "AVUMFNGWKSCBRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26Cl2N2O4S/c20-15-12-11-14(13-16(15)21)22-19(25)23-28(26,27)18-10-8-6-4-2-1-3-5-7-9-17(18)24/h11-13,18H,1-10H2,(H2,22,23,25)", "smiles": "Clc1ccc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)cc1Cl"}, {"compound_id": 3229374, "pref_name": "DIMETHYL (Z)-1-METHYL-3-(METHYLAMINO)-3-OXOPROP-1-ENYL PHOSPHATE", "inchikey": "KRTSDMXIXPKRQR-WAYWQWQTSA-N", "inchi": "InChI=1/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)", "smiles": "CNC(=O)C=C(C)/OP(=O)(OC)OC"}, {"compound_id": 3438341, "pref_name": "4-(3-(4-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-3-METHYL-1,5-DIPHENYL-1H-PYRAZOLE", "inchikey": "ZWMJSPJPBPRXOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N4O/c1-18-25(24-17-23(27-28-24)19-13-15-22(31-2)16-14-19)26(20-9-5-3-6-10-20)30(29-18)21-11-7-4-8-12-21/h3-16,24,28H,17H2,1-2H3", "smiles": "COc1ccc(cc1)C2=NNC(C2)c3c(C)nn(c4ccccc4)c3c5ccccc5"}, {"compound_id": 3456515, "pref_name": "N-(5-((2,4-DIMETHYLPHENOXY)METHYL)-1,3,4-THIADIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "GAPKPILLJOMSEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O2S2/c1-8-4-5-11(9(2)6-8)20-7-12-17-18-14(22-12)16-13(21)15-10(3)19/h4-6H,7H2,1-3H3,(H2,15,16,18,19,21)", "smiles": "CC(=O)NC(=S)Nc1nnc(COc2ccc(C)cc2C)s1"}, {"compound_id": 3440692, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-5-(3-METHYL-4-(4-(TRIFLUOROMETHYL)PHENYL)THIOPHEN-2-YL)-1H-1,2,4-TRIAZOLE", "inchikey": "NDBPXQFRNMKTIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14ClF4N3S/c1-11-14(12-6-8-13(9-7-12)21(24,25)26)10-30-18(11)20-27-19(28-29(20)2)17-15(22)4-3-5-16(17)23/h3-10H,1-2H3", "smiles": "Cc1c(csc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(cc4)C(F)(F)F"}, {"compound_id": 3452463, "pref_name": "6-ISOPROPYL-N,1-DIPHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "HRXHIIXOZOGJSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N5/c1-14(2)18-23-19(22-15-9-5-3-6-10-15)17-13-21-25(20(17)24-18)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,22,23,24)", "smiles": "CC(C)c1nc(Nc2ccccc2)c3cnn(c4ccccc4)c3n1"}, {"compound_id": 3259879, "pref_name": "2-SEC-BUTYL-4,5-DIMETHYL-2,5-DIHYDROTHIAZOLE", "inchikey": "FLBOQJFNAYJWIA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3", "smiles": "N1=C(C)C(SC1C(C)CC)C"}, {"compound_id": 3208430, "pref_name": "N-[3-(DIETHYLAMINO)PHENYL]BUTYRAMIDE", "inchikey": "CZGBOOOASWOIKL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N2O/c1-4-8-14(17)15-12-9-7-10-13(11-12)16(5-2)6-3/h7,9-11H,4-6,8H2,1-3H3,(H,15,17)", "smiles": "O=C(NC1=CC=CC(=C1)N(CC)CC)CCC"}, {"compound_id": 3430168, "pref_name": "2-(2-(4-BROMOPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-PHENOXYPHENYL)ACETAMIDE", "inchikey": "AYOZIRSTGWNXID-SOYKGTTHSA-N", "inchi": "InChI=1S/C24H20BrN3O2S/c1-28-20(16-31-24(28)27-19-9-7-17(25)8-10-19)15-23(29)26-18-11-13-22(14-12-18)30-21-5-3-2-4-6-21/h2-14,16H,15H2,1H3,(H,26,29)/b27-24+", "smiles": "CN1C(=CS/C/1=N/c2ccc(Br)cc2)CC(=O)Nc3ccc(Oc4ccccc4)cc3"}, {"compound_id": 3249458, "pref_name": "A-(4-BROMOPHENYL)-A-VINYLPYRIDINE-3-METHANOL", "inchikey": "MPZIBGBODUJREE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12BrNO/c1-2-14(17,12-4-3-9-16-10-12)11-5-7-13(15)8-6-11/h2-10,17H,1H2", "smiles": "BrC1=CC=C(C=C1)C(O)(C=C)C=2C=NC=CC2"}, {"compound_id": 3193897, "pref_name": "MONOPEROXYSUCCINIC ACID", "inchikey": "WBOQHFMXKCEWSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O5/c5-3(6)1-2-4(7)9-8/h8H,1-2H2,(H,5,6)", "smiles": "OOC(=O)CCC(=O)O"}, {"compound_id": 3224317, "pref_name": "1,2-PROPANEDIOL MONORICINOLEATE", "inchikey": "JZSMZIOJUHECHW-RAXLEYEMSA-N", "inchi": "InChI=1S/C21H40O4/c1-3-4-5-12-15-20(23)16-13-10-8-6-7-9-11-14-17-21(24)25-18-19(2)22/h10,13,19-20,22-23H,3-9,11-12,14-18H2,1-2H3/b13-10-", "smiles": "CCCCCCC(O)CC=C/CCCCCCCC(=O)OCC(C)O"}, {"compound_id": 3236758, "pref_name": "2,2-BIS(ALLYLOXYMETHYL)BUTYL METHACRYLATE", "inchikey": "DDZCXKJJOQTKQP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O4/c1-6-9-18-11-16(8-3,12-19-10-7-2)13-20-15(17)14(4)5/h6-7H,1-2,4,8-13H2,3,5H3", "smiles": "O=C(OCC(COCC=C)(COCC=C)CC)C(=C)C"}, {"compound_id": 3230688, "pref_name": "ACETANILIDE, MONO(AMINOMETHOXY) DERIVATIVE", "inchikey": "MWACEKXDVMBCTK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2O2/c10-7-13-6-9(12)11-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)", "smiles": "O=C(NC=1C=CC=CC1)COCN"}, {"compound_id": 3198568, "pref_name": "TRIAMCINOLONE FURETONIDE", "inchikey": "OSWKQSQWSQSPQH-GNFRAIDCSA-N", "inchi": "InChI=1S/C33H35FO8/c1-29(2)41-27-15-22-21-10-9-19-14-20(35)11-12-30(19,3)32(21,34)25(36)16-31(22,4)33(27,42-29)26(37)17-39-28(38)24-13-18-7-5-6-8-23(18)40-24/h5-8,11-14,21-22,25,27,36H,9-10,15-17H2,1-4H3/t21-,22-,25-,27+,30-,31-,32-,33+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)COC(=O)c6oc7ccccc7c6"}, {"compound_id": 3458918, "pref_name": "2-AMINO-4-(2'-(4''-CHLOROPHENYLTHIO)QUINOLIN-3'-YL)-6-(P-TOLYLTHIO)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "YNNBFWYEHXHJED-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18ClN5S2/c1-17-6-10-20(11-7-17)37-29-24(16-32)26(23(15-31)27(33)35-29)22-14-18-4-2-3-5-25(18)34-28(22)36-21-12-8-19(30)9-13-21/h2-14H,1H3,(H2,33,35)", "smiles": "Cc1ccc(Sc2nc(N)c(C#N)c(c3cc4ccccc4nc3Sc5ccc(Cl)cc5)c2C#N)cc1"}, {"compound_id": 3230323, "pref_name": "SODIUM 4(OR 5)-METHYL-1H-BENZOTRIAZOLIDE", "inchikey": "REERYFLJRPUSHT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6N3.Na/c1-5-3-2-4-6-7(5)9-10-8-6;/h2-4H,1H3;/q-1;+1", "smiles": "[Na+].N1=NC=2C([N-]1)=CC=CC2C"}, {"compound_id": 3453417, "pref_name": "N-BUTYL-3-(4-CHLOROPHENYL)ACRYLAMIDE", "inchikey": "SQGILRRWNIQQED-RMKNXTFCSA-N", "inchi": "InChI=1S/C13H16ClNO/c1-2-3-10-15-13(16)9-6-11-4-7-12(14)8-5-11/h4-9H,2-3,10H2,1H3,(H,15,16)/b9-6+", "smiles": "CCCCNC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 2319461, "pref_name": "CIMLANOD", "inchikey": "LIXKIXWSKOENAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO4S/c1-4-2-3-5(10-4)11(8,9)6-7/h2-3,6-7H,1H3", "smiles": "Cc1ccc(S(=O)(=O)NO)o1"}, {"compound_id": 3440592, "pref_name": "(S)-2-(8-METHOXY-3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YLAMINO)ETHYL 2-ACETAMIDO-4-METHYLPENTANOATE", "inchikey": "BVBRVCPPCSLCJM-INIZCTEOSA-N", "inchi": "InChI=1S/C22H28N2O6/c1-12(2)11-16(24-14(4)25)22(28)30-10-9-23-19-13(3)20(26)15-7-6-8-17(29-5)18(15)21(19)27/h6-8,12,16,23H,9-11H2,1-5H3,(H,24,25)/t16-/m0/s1", "smiles": "COc1cccc2C(=O)C(=C(NCCOC(=O)[C@H](CC(C)C)NC(=O)C)C(=O)c12)C"}, {"compound_id": 3428024, "pref_name": "3-(4-BENZYL-PIPERIDIN-1-YL)-N-(2-METHOXY-PHENYL)-PROPIONAMIDE ", "inchikey": "GCJHTKDTGCGWOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-26-21-10-6-5-9-20(21)23-22(25)13-16-24-14-11-19(12-15-24)17-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3,(H,23,25)", "smiles": "COc1ccccc1NC(=O)CCN2CCC(Cc3ccccc3)CC2"}, {"compound_id": 3202288, "pref_name": "1,3-DIHYDRO-2-[2-HYDROXY-3,5-DI-TERT-PENTYLPHENYL]-2H-BENZOTRIAZOLE", "inchikey": "BSFNGLVBIRYOKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,23-24,26H,7-8H2,1-6H3", "smiles": "CCC(C)(C)c1cc(C(C)(C)CC)cc(N2Nc3ccccc3N2)c1O"}, {"compound_id": 3237463, "pref_name": "JACEOSIDINE", "inchikey": "GLAAQZFBFGEBPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3", "smiles": "COc1cc(ccc1O)c1cc(=O)c2c(cc(c(c2O)OC)O)o1"}, {"compound_id": 3218522, "pref_name": "ETHANOL, 2-[(5-AMINO-2,4-DIMETHOXYPHENYL)SULFONYL]-, HYDROGEN SULFATE (ESTER)", "inchikey": "UGZSTADDMXCMFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO8S2/c1-17-8-6-9(18-2)10(5-7(8)11)20(12,13)4-3-19-21(14,15)16/h5-6H,3-4,11H2,1-2H3,(H,14,15,16)", "smiles": "COc1cc(OC)c(cc1N)S(=O)(=O)CCOS(=O)(=O)O"}, {"compound_id": 3232419, "pref_name": "BENZO[B]THIOPHEN-3(2H)-ONE, 5-CHLORO-2-(5-CHLORO-7-METHYL-3-OXOBENZO[B]THIEN-2(3H)-YLIDENE)-7-METHYL-", "inchikey": "HUGACAUYNJDGTB-ZCXUNETKSA-N", "inchi": "InChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(21)17(23-15(7)11)18-14(22)12-6-10(20)4-8(2)16(12)24-18/h3-6H,1-2H3/b18-17-", "smiles": "Cc1cc(Cl)cc2C(=O)C(Sc12)=C/3Sc4c(C)cc(Cl)cc4C3=O"}, {"compound_id": 2321688, "pref_name": "OSI-7904", "inchikey": "BRVFNEZMTRVUGW-QFIPXVFZSA-N", "inchi": "InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1", "smiles": "Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1"}, {"compound_id": 3259686, "pref_name": "17BETA-HYDROXYANDROST-4-EN-3-ONE DECANOYLGLYCOLATE", "inchikey": "GFNGHNQLACFSPX-GHJVWEBLSA-N", "inchi": "InChI=1S/C31H48O5/c1-4-5-6-7-8-9-10-11-26(33)28(34)29(35)36-27-15-14-24-23-13-12-21-20-22(32)16-18-30(21,2)25(23)17-19-31(24,27)3/h20,23-25,27-28,34H,4-19H2,1-3H3/t23-,24-,25-,27+,28-,30-,31+/m1/s1", "smiles": "CCCCCCCCCC(=O)C(O)C(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C"}, {"compound_id": 3226068, "pref_name": "GLYCINE, N-(1-OXOOCTYL)-", "inchikey": "SAVLIIGUQOSOEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)", "smiles": "CCCCCCCC(=O)NCC(O)=O"}, {"compound_id": 2127913, "pref_name": "PRITELIVIR", "inchikey": "IVZKZONQVYTCKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)", "smiles": "Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O"}, {"compound_id": 3212861, "pref_name": "BIS(2,4-DI-TERT-BUTYLPHENYL) PENTAERYTHRITOL DIPHOSPHITE", "inchikey": "AIBRSVLEQRWAEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H50O6P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)38-40-34-19-33(20-35-40)21-36-41(37-22-33)39-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3", "smiles": "CC(C)(C)c1ccc(O[P@]2OC[C@]3(CO[P@](Oc4ccc(cc4C(C)(C)C)C(C)(C)C)OC3)CO2)c(c1)C(C)(C)C"}, {"compound_id": 3232552, "pref_name": "5'-ADENYLIC ACID, MONOANHYDRIDE WITH PHOSPHOROTHIOIC ACID, TRILITHIUM SALT", "inchikey": "HCIKUKNAJRJFOW-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/t4-,6-,7-,10-/m1/s1", "smiles": "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O"}, {"compound_id": 3259532, "pref_name": "NAPHTHALENE-1,2-DIOL", "inchikey": "NXPPAOGUKPJVDI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H", "smiles": "OC=1C=CC=2C=CC=CC2C1O"}, {"compound_id": 3431132, "pref_name": "(2E,5E)-2,5-BIS(4-FLUOROBENZYLIDENE)CYCLOPENTANONE ", "inchikey": "CKZMWJORQGFJMR-JOBJLJCHSA-N", "inchi": "InChI=1S/C19H14F2O/c20-17-7-1-13(2-8-17)11-15-5-6-16(19(15)22)12-14-3-9-18(21)10-4-14/h1-4,7-12H,5-6H2/b15-11+,16-12+", "smiles": "Fc1ccc(\\C=C\\2/CC\\C(=C/c3ccc(F)cc3)\\C2=O)cc1"}, {"compound_id": 3437583, "pref_name": "(2R,3R,4S,5R)-2-(6-((1-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)METHYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "GCUDUXZVTHJHDZ-DBGWDLSPSA-N", "inchi": "InChI=1S/C20H23N5O5/c26-7-13-15(27)16(28)19(30-13)25-10-24-14-17(22-9-23-18(14)25)21-8-20(29)6-5-11-3-1-2-4-12(11)20/h1-4,9-10,13,15-16,19,26-29H,5-8H2,(H,21,22,23)/t13-,15-,16-,19-,20?/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC4(O)CCc5ccccc45)ncnc23"}, {"compound_id": 3437268, "pref_name": "5-CHLORO-3-[3-CHLORO-2-(4-FLUOROPHENYL)-4-OXOAZETIDIN-1-YLIMINO]INDOLIN-2-ONE", "inchikey": "SVKMKEIRRXRYJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10Cl2FN3O2/c18-9-3-6-12-11(7-9)14(16(24)21-12)22-23-15(13(19)17(23)25)8-1-4-10(20)5-2-8/h1-7,13,15H,(H,21,22,24)", "smiles": "Fc1ccc(cc1)C2C(Cl)C(=O)N2\\N=C\\3/C(=O)Nc4ccc(Cl)cc34"}, {"compound_id": 3435526, "pref_name": "TRANS-2,3,5,6-TETRAFLUOROBENZYL 2-(3-(2-CHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)ACETATE", "inchikey": "UCZKEXJPWJCLOO-HIHHVFROSA-N", "inchi": "InChI=1S/C16H15ClF4O2/c1-16(2)9(3-4-17)10(16)5-13(22)23-7-8-14(20)11(18)6-12(19)15(8)21/h3-4,6,9-10H,5,7H2,1-2H3/b4-3+/t9-,10-/m1/s1", "smiles": "CC1(C)[C@H](CC(=O)OCc2c(F)c(F)cc(F)c2F)[C@H]1\\C=C\\Cl"}, {"compound_id": 3445665, "pref_name": "2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)-3-O-TOLYLPROPANOIC ACID", "inchikey": "UDOBAJKNMKKVRZ-XJVQAEGPSA-N", "inchi": "InChI=1S/C41H61NO4/c1-26-11-9-10-12-27(26)23-30(35(45)46)42-34(44)25-41-21-19-36(2,3)24-29(41)28-13-14-32-38(6)17-16-33(43)37(4,5)31(38)15-18-40(32,8)39(28,7)20-22-41/h9-13,29-33,43H,14-25H2,1-8H3,(H,42,44)(H,45,46)/t29-,30?,31-,32+,33-,38-,39+,40+,41+/m0/s1", "smiles": "Cc1ccccc1CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C4=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3)C(=O)O"}, {"compound_id": 3241682, "pref_name": "SODIUM 4-ACETYLBENZENESULPHONATE", "inchikey": "PUWCULQGLSPCMQ-UHFFFAOYSA-M", "inchi": "InChI=1/C8H8O4S.Na/c1-6(9)7-2-4-8(5-3-7)13(10,11)12;/h2-5H,1H3,(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].O=C(C1=CC=C(C=C1)S(=O)(=O)[O-])C"}, {"compound_id": 2125067, "pref_name": "PROCHLORPERAZINE EDISYLATE", "inchikey": "SWOUGRBFXFILIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3S.C2H6O6S2/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;3-9(4,5)1-2-10(6,7)8/h2-3,5-8,15H,4,9-14H2,1H3;1-2H2,(H,3,4,5)(H,6,7,8)", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O"}, {"compound_id": 2318695, "pref_name": "LIDOFLAZINE", "inchikey": "ZBIAKUMOEKILTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)", "smiles": "Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1"}, {"compound_id": 3433054, "pref_name": "CLOVAN-2BETA,9BETA-DIOL", "inchikey": "BWXJQHJHGMZLBT-YLXLXVFQSA-N", "inchi": "InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12-,14-,15-/m0/s1", "smiles": "CC1(C)C[C@H](O)[C@]23CC[C@H](O)[C@@](C)(CC[C@@H]12)C3"}, {"compound_id": 3223174, "pref_name": "3-BUTENE-1,2,3-TRICARBOXYLIC ACID", "inchikey": "WOZHZOLFFPSEAM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)", "smiles": "O=C(O)C(=C)C(C(=O)O)CC(=O)O"}, {"compound_id": 3213414, "pref_name": "1-HEXANOL, 3,3,5-TRIMETHYL-, 1-PROPANOATE", "inchikey": "XTUTYJWSYRBOJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-6-11(13)14-8-7-12(4,5)9-10(2)3/h10H,6-9H2,1-5H3", "smiles": "CCC(=O)OCCC(C)(C)CC(C)C"}, {"compound_id": 3452024, "pref_name": "ETHYL 2-(6-NITRO-2-TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE-1-YL)ACETATE", "inchikey": "NGQBZQJFTOOGFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F3N3O4/c1-2-22-10(19)6-17-9-5-7(18(20)21)3-4-8(9)16-11(17)12(13,14)15/h3-5H,2,6H2,1H3", "smiles": "CCOC(=O)Cn1c(nc2ccc(cc12)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3249722, "pref_name": "SPIRO[12H-BENZO[A]XANTHENE-12,1'(3'H)-ISOBENZOFURAN]-3'-ONE, 9-(DIETHYLAMINO)-", "inchikey": "HMNGPLGXLQFPFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23NO3/c1-3-29(4-2)19-14-15-23-25(17-19)31-24-16-13-18-9-5-6-10-20(18)26(24)28(23)22-12-8-7-11-21(22)27(30)32-28/h5-17H,3-4H2,1-2H3", "smiles": "CCN(CC)c1ccc2c(Oc3ccc4ccccc4c3C22OC(=O)c3ccccc23)c1"}, {"compound_id": 2320012, "pref_name": "MEPTAZINOL", "inchikey": "JLICHNCFTLFZJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3", "smiles": "CCC1(c2cccc(O)c2)CCCCN(C)C1"}, {"compound_id": 3450063, "pref_name": "KOKOSANOLIDE A", "inchikey": "FURLYOVLBBZMGR-RTRHYCDYSA-N", "inchi": "InChI=1S/C27H32O9/c1-13-19-20(22(29)32-5)36-27(13)26(31,23(30)24(19,2)3)11-15-16-10-18(28)34-21(14-7-9-33-12-14)25(16,4)8-6-17(15)35-27/h7,9-10,12-13,15,17,19-21,31H,6,8,11H2,1-5H3/t13-,15+,17-,19-,20+,21-,25+,26-,27-/m0/s1", "smiles": "COC(=O)[C@@H]1O[C@]23O[C@H]4CC[C@@]5(C)[C@@H](OC(=O)C=C5[C@H]4C[C@]2(O)C(=O)C(C)(C)[C@H]1[C@@H]3C)c6cocc6"}, {"compound_id": 3242635, "pref_name": "P-NITROPHENYL DIMETHYLSULPHAMATE", "inchikey": "ABMFUZRWANUQNU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N2O5S/c1-9(2)16(13,14)15-8-5-3-7(4-6-8)10(11)12/h3-6H,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(OS(=O)(=O)N(C)C)C=C1"}, {"compound_id": 3218017, "pref_name": "2-[(3-METHYL-4-NITROPYRIDIN-2-YL)METHANESULFINYL]-1H-BENZIMIDAZOLE", "inchikey": "PSPWSLJRXBXEMQ-JOCHJYFZSA-N", "inchi": "InChI=1S/C14H12N4O3S/c1-9-12(15-7-6-13(9)18(19)20)8-22(21)14-16-10-4-2-3-5-11(10)17-14/h2-7H,8H2,1H3,(H,16,17)/t22-/m1/s1", "smiles": "Cc1c(C[S@@](=O)c2nc3ccccc3[nH]2)nccc1[N+]([O-])=O"}, {"compound_id": 3223453, "pref_name": "1H-AZEPINE-1-CARBOXAMIDE, N-[3-[[[(HEXAHYDRO-2-OXO-1H-AZEPIN-1-YL)CARBONYL]AMINO]METHYL]-3,5,5-TRIMETHYLCYCLOHEXYL]HEXAHYDRO-2-OXO-", "inchikey": "OUXZKCYUOAUYIV-UHFFFAOYNA-N", "inchi": "InChI=1S/C24H40N4O4/c1-23(2)14-18(26-22(32)28-13-9-5-7-11-20(28)30)15-24(3,16-23)17-25-21(31)27-12-8-4-6-10-19(27)29/h18H,4-17H2,1-3H3,(H,25,31)(H,26,32)/t18-,24+/m0/s1", "smiles": "CC1(C)CC(CC(C)(CNC(=O)N2CCCCCC2=O)C1)NC(=O)N1CCCCCC1=O"}, {"compound_id": 3228583, "pref_name": "2,3,4,5-TETRACHLOROANISOLE", "inchikey": "FUUHMSUPRUNWRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl4O/c1-12-4-2-3(8)5(9)7(11)6(4)10/h2H,1H3", "smiles": "COc1cc(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3437311, "pref_name": "6,6-DICYCLOHEXYL-3-(4-FLUOROPHENYL)-3-METHOXY-3,6-DIHYDRO-2H-PYRAN", "inchikey": "WVBYAKBIQIYTJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33FO2/c1-26-23(19-12-14-22(25)15-13-19)16-17-24(27-18-23,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h12-17,20-21H,2-11,18H2,1H3", "smiles": "COC1(COC(C=C1)(C2CCCCC2)C3CCCCC3)c4ccc(F)cc4"}, {"compound_id": 3445194, "pref_name": "3,3'-((4-PHENETHYLPHENYL)METHYLENE)BIS(4,7-DIHYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "IDQVTVODAYRFDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H24O8/c34-21-12-14-23-25(16-21)40-32(38)28(30(23)36)27(29-31(37)24-15-13-22(35)17-26(24)41-33(29)39)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-5,8-17,27,34-37H,6-7H2", "smiles": "OC1=C(C(C2=C(O)c3ccc(O)cc3OC2=O)c4ccc(CCc5ccccc5)cc4)C(=O)Oc6cc(O)ccc16"}, {"compound_id": 3211601, "pref_name": "METAZAMIDE", "inchikey": "RMNLUTBTQORGFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c1-8-7-12-11(14)13(8)9-3-5-10(15-2)6-4-9/h3-8H,1-2H3", "smiles": "COc1ccc(cc1)N2C(=O)NC=C2C"}, {"compound_id": 3208504, "pref_name": "ISOOCTYL 2-ETHYLHEXANOATE", "inchikey": "ARKBMHLACAUIQS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O2/c1-5-7-12-15(6-2)16(17)18-13-10-8-9-11-14(3)4/h14-15H,5-13H2,1-4H3", "smiles": "O=C(OCCCCCC(C)C)C(CC)CCCC"}, {"compound_id": 3236622, "pref_name": "ALLYLTRIMETHYLAMMONIUM CHLORIDE", "inchikey": "TZYULTYGSBAILI-UHFFFAOYSA-M", "inchi": "InChI=1/C6H14N.ClH/c1-5-6-7(2,3)4;/h5H,1,6H2,2-4H3;1H/q+1;/p-1", "smiles": "[Cl-].C=CC[N+](C)(C)C"}, {"compound_id": 3222788, "pref_name": "PHENOL, 4,4'-(1,1-DIOXIDO-3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS[3-METHYL-", "inchikey": "OLQIKGSZDTXODA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3", "smiles": "CC1=C(C=CC(O)=C1)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=C(C)C=C(O)C=C1"}, {"compound_id": 3251233, "pref_name": "1,3-DIISOPROPYLNAPHTHALENE", "inchikey": "JDBFIFNXALGSOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20/c1-11(2)14-9-13-7-5-6-8-15(13)16(10-14)12(3)4/h5-12H,1-4H3", "smiles": "CC(C)c1cc(C(C)C)c2ccccc2c1"}, {"compound_id": 3220489, "pref_name": "FURAN-2-ACETIC ACID", "inchikey": "VYSRZETUSAOIMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)", "smiles": "OC(=O)Cc1ccco1"}, {"compound_id": 3219462, "pref_name": "1,4,7,10,13-PENTAOXA-16-AZACYCLOOCTADECANE", "inchikey": "NBXKUSNBCPPKRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25NO5/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h13H,1-12H2", "smiles": "C1COCCOCCOCCOCCOCC[NH2+]1"}, {"compound_id": 3212016, "pref_name": "2,2-DICHLOROETHANOL", "inchikey": "IDJOCJAIQSKSOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4Cl2O/c3-2(4)1-5/h2,5H,1H2", "smiles": "OCC(Cl)Cl"}, {"compound_id": 2124381, "pref_name": "ISOPROTERENOL HYDROCHLORIDE", "inchikey": "IROWCYIEJAOFOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H", "smiles": "CC(C)NCC(O)c1ccc(O)c(O)c1.Cl"}, {"compound_id": 3214008, "pref_name": "[DMADDA5]MC\u2010HILR", "inchikey": "HWPKSGNNNYHECD-LNFSOKIGSA-N", "inchi": "InChI=1S/C49H74N10O12/c1-10-26(2)24-37-46(67)58-40(48(70)71)30(6)42(63)55-35(17-14-22-52-49(50)51)45(66)54-34(19-18-27(3)23-28(4)38(60)25-33-15-12-11-13-16-33)29(5)41(62)56-36(47(68)69)20-21-39(61)59(9)32(8)44(65)53-31(7)43(64)57-37/h11-13,15-16,18-19,23,26,28-31,34-38,40,60H,8,10,14,17,20-22,24-25H2,1-7,9H3,(H,53,65)(H,54,66)(H,55,63)(H,56,62)(H,57,64)(H,58,67)(H,68,69)(H,70,71)(H4,50,51,52)/b19-18+,27-23+/t26-,28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](C[C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@@H](O)Cc1ccccc1"}, {"compound_id": 3449776, "pref_name": "2-METHYL-N-(2-(4-(M-TOLYLOXY)PHENOXY)ETHYL)PROPAN-1-AMINE", "inchikey": "ASOJJSIYOVBYDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO2/c1-15(2)14-20-11-12-21-17-7-9-18(10-8-17)22-19-6-4-5-16(3)13-19/h4-10,13,15,20H,11-12,14H2,1-3H3", "smiles": "CC(C)CNCCOc1ccc(Oc2cccc(C)c2)cc1"}, {"compound_id": 3446935, "pref_name": "N-(4-FLUOROPHENOXY)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "GCZQYYDZCAKSKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F4N3O3/c1-26-10-16(17(27)25-29-15-7-5-14(20)6-8-15)18(24-26)28-11-12-3-2-4-13(9-12)19(21,22)23/h2-10H,11H2,1H3,(H,25,27)", "smiles": "Cn1cc(C(=O)NOc2ccc(F)cc2)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3436213, "pref_name": "2-(4-FLUOROPHENYL)-1-(4-METHOXYPHENYL)-4,5-DIMETHYL-1H-IMIDAZOLE", "inchikey": "OUNSHLSKSWVAFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17FN2O/c1-12-13(2)21(16-8-10-17(22-3)11-9-16)18(20-12)14-4-6-15(19)7-5-14/h4-11H,1-3H3", "smiles": "COc1ccc(cc1)n2c(C)c(C)nc2c3ccc(F)cc3"}, {"compound_id": 3227797, "pref_name": "(2S)-2-BENZYLBUTANEDIOIC ACID", "inchikey": "GTOFKXZQQDSVFH-VIFPVBQESA-N", "inchi": "InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1", "smiles": "OC(=O)C[C@H](Cc1ccccc1)C(=O)O"}, {"compound_id": 3203777, "pref_name": "2-AMINO-4-METHYLTHIAZOLE", "inchikey": "OUQMXTJYCAJLGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2S/c1-3-2-7-4(5)6-3/h2H,1H3,(H2,5,6)", "smiles": "Cc1csc(N)n1"}, {"compound_id": 3258710, "pref_name": "DIPOTASSIUM 2-ACETAMIDO-3-CHLORO-9,10-DIHYDROANTHRACENE-9,10-DIYL DISULPHATE", "inchikey": "BQIXBJZCZZJNKT-UHFFFAOYSA-L", "inchi": "InChI=1/C16H14ClNO9S2.2K/c1-8(19)18-14-7-12-11(6-13(14)17)15(26-28(20,21)22)9-4-2-3-5-10(9)16(12)27-29(23,24)25;;/h2-7,15-16H,1H3,(H,18,19)(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2", "smiles": "[K+].[K+].O=C(NC=1C=C2C(=CC1Cl)C(OS(=O)(=O)[O-])C=3C=CC=CC3C2OS(=O)(=O)[O-])C"}, {"compound_id": 3228972, "pref_name": "N,N-DIMETHYLPROPANEDIAMINE", "inchikey": "OOFAEFCMEHZNGP-UHFFFAOYSA-N", "inchi": "InChI=1/C5H14N2/c1-4-5(6)7(2)3/h5H,4,6H2,1-3H3", "smiles": "NC(N(C)C)CC"}, {"compound_id": 3445027, "pref_name": "1-(2-METHOXYCARBONYL)PHENOXY-3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PIPERIDIN-1-YL)PROPAN-2-OL", "inchikey": "FKNPIOJBJMZSKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26F3NO5/c1-30-22(29)20-4-2-3-5-21(20)31-15-17(28)14-27-12-10-19(11-13-27)32-18-8-6-16(7-9-18)23(24,25)26/h2-9,17,19,28H,10-15H2,1H3", "smiles": "COC(=O)c1ccccc1OCC(O)CN2CCC(CC2)Oc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3201103, "pref_name": "VENLAFAXINE MET 16 -452", "inchikey": "OBBOVRMNMRCWFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34ClNO8/c1-25(2,24,21-19(28)17(26)18(27)20(33-21)22(29)30)13-16(23(31)11-5-4-6-12-23)14-7-9-15(32-3)10-8-14/h7-10,16-17,19-21,26,28,31H,4-6,11-13H2,1-3H3,(H,29,30)", "smiles": "OC1(C(c2ccc(OC)cc2)CN(C3C(C(C(C(O3)C(O)=O)=O)O)O)(C)(Cl)C)CCCCC1"}, {"compound_id": 3427507, "pref_name": "1-(4-(1H-IMIDAZOL-4-YL)BUTYL)-3-PHENYLTHIOUREA ", "inchikey": "JDTKBTSWGFZPBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4S/c19-14(18-12-6-2-1-3-7-12)16-9-5-4-8-13-10-15-11-17-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,15,17)(H2,16,18,19)", "smiles": "S=C(NCCCCc1c[nH]cn1)Nc2ccccc2"}, {"compound_id": 3250393, "pref_name": "METHYL 4-((2-AMINO-4-CHLOROPHENYL)AMINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "CNBDZKABFKMZQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClN3O2/c1-19-13(18)17-6-4-10(5-7-17)16-12-3-2-9(14)8-11(12)15/h2-3,8,10,16H,4-7,15H2,1H3", "smiles": "COC(=O)N1CCC(CC1)Nc1c(N)cc(Cl)cc1"}, {"compound_id": 3454797, "pref_name": "6-FLUORO-1-METHYL-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "IJQWBCPVPYZKKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13F/c1-8-3-2-4-9-7-10(12)5-6-11(8)9/h5-8H,2-4H2,1H3", "smiles": "CC1CCCc2cc(F)ccc12"}, {"compound_id": 3214587, "pref_name": "5-((2-AMINOPHENYL)METHYL)-4-METHYLBENZENE-1,3-DIAMINE", "inchikey": "VYKBWUGQNGMJKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3/c1-9-11(7-12(15)8-14(9)17)6-10-4-2-3-5-13(10)16/h2-5,7-8H,6,15-17H2,1H3", "smiles": "Cc1c(N)cc(N)cc1Cc1c(N)cccc1"}, {"compound_id": 3432154, "pref_name": "METHYL ANTHRANILATE", "inchikey": "VAMXMNNIEUEQDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3", "smiles": "COC(=O)c1ccccc1N"}, {"compound_id": 3204076, "pref_name": "RIMCAZOLE", "inchikey": "GUDVQJXODNJRIJ-CALCHBBNSA-N", "inchi": "InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3/t16-,17+", "smiles": "C[C@H]1CN(CCCn2c3ccccc3c4ccccc24)C[C@@H](C)N1"}, {"compound_id": 2128432, "pref_name": "TESAGLITAZAR", "inchikey": "CXGTZJYQWSUFET-IBGZPJMESA-N", "inchi": "InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O"}, {"compound_id": 3199288, "pref_name": "1-(2-CHLORO-5-NITROPHENYL)-3-(2-HYDROXYETHYL)THIOUREA", "inchikey": "ZGUNZPSUOXRQQH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10ClN3O3S/c10-7-2-1-6(13(15)16)5-8(7)12-9(17)11-3-4-14/h1-2,5,14H,3-4H2,(H2,11,12,17)", "smiles": "O=[N+]([O-])C1=CC=C(Cl)C(=C1)NC(=S)NCCO"}, {"compound_id": 3254422, "pref_name": "1-BUTANONE, 3-METHYL-1-PHENYL-", "inchikey": "HEOVGVNITGAUKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "CC(C)CC(=O)c1ccccc1"}, {"compound_id": 3258784, "pref_name": "DETORUBICIN", "inchikey": "XZSRRNFBEIOBDA-CFNBKWCHSA-N", "inchi": "InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3/t14-,17-,19-,21-,26+,33-/m0/s1", "smiles": "CCOC(C(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O)OCC"}, {"compound_id": 3222849, "pref_name": "1,1,3-TRIETHYL-2-[(3-ETHYL-4-OXO-2-THIOXOTHIAZOLIDIN-5-YLIDENE)ETHYLIDENE]-2,3-DIHYDRO-1H-BENZIMIDAZOLE-5-SULPHONAMIDE", "inchikey": "SKJNKTWERCCKDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H26N4O3S3/c1-5-21-30(26,27)14-9-10-15-16(13-14)23(7-3)18(22(15)6-2)12-11-17-19(25)24(8-4)20(28)29-17/h9-13,21H,5-8H2,1-4H3", "smiles": "O=C1C(SC(=S)N1CC)=CC=C2N(C3=CC=C(C=C3N2CC)S(=O)(=O)NCC)CC"}, {"compound_id": 3453528, "pref_name": "N-(4-SEC-BUTYLBENZYL)-4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "GBBWDFINKXGYEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-5-12(3)14-9-7-13(8-10-14)11-20-18(23)17-16(19)15(6-2)21-22(17)4/h7-10,12H,5-6,11H2,1-4H3,(H,20,23)", "smiles": "CCC(C)c1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1"}, {"compound_id": 3217938, "pref_name": "2-ETHYLHEXYL (6-ISOCYANATOHEXYL)-CARBAMATE", "inchikey": "BKSYWSWWJYBIRP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30N2O3/c1-3-5-10-15(4-2)13-21-16(20)18-12-9-7-6-8-11-17-14-19/h15H,3-13H2,1-2H3,(H,18,20)", "smiles": "O=C=NCCCCCCNC(=O)OCC(CC)CCCC"}, {"compound_id": 3247389, "pref_name": "4-((2,4,4-TRIMETHYL-1-CYCLOHEXENYL)METHOXY)FURO(3,2-G)CHROMEN-7-ONE", "inchikey": "NETRCGJRLNZPCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O4/c1-13-11-21(2,3)8-6-14(13)12-24-20-15-4-5-19(22)25-18(15)10-17-16(20)7-9-23-17/h4-5,7,9-10H,6,8,11-12H2,1-3H3", "smiles": "CC1=C(COC2=C3C=CC(=O)OC3=CC3=C2C=CO3)CCC(C)(C)C1"}, {"compound_id": 3251584, "pref_name": "ERGOCRYPTINE", "inchikey": "YDOTUXAWKBPQJW-NSLWYYNWSA-N", "inchi": "InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1", "smiles": "CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=<br>C67)C5=C4)C)O"}, {"compound_id": 3205526, "pref_name": "TETRADECANOIC ACID, OCTADECYL ESTER", "inchikey": "IEDOGKKOPNRRKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-14-12-10-8-6-4-2/h3-31H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC"}, {"compound_id": 3439921, "pref_name": "TOLUENE-4-SULFONIC ACID 4-[BIS-(4-BROMO-BENZYL)-AMINO]-PHENYL ESTER", "inchikey": "YOPGKCDJCDHJSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23Br2NO3S/c1-20-2-16-27(17-3-20)34(31,32)33-26-14-12-25(13-15-26)30(18-21-4-8-23(28)9-5-21)19-22-6-10-24(29)11-7-22/h2-17H,18-19H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N(Cc3ccc(Br)cc3)Cc4ccc(Br)cc4"}, {"compound_id": 3196782, "pref_name": "2-[(METHYLTHIO)METHYL]-2-BUTENAL", "inchikey": "IBSLHWQWKUNIJE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3", "smiles": "O=CC(=CC)CSC"}, {"compound_id": 3433992, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(3,4,5-TRIMETHOXY-BENZYLIDENE)-HYDRAZIDE", "inchikey": "REYXKRZPIOLFKN-FOKLQQMPSA-N", "inchi": "InChI=1S/C22H24N4O5/c1-6-26-12-16(19(27)15-8-7-13(2)24-21(15)26)22(28)25-23-11-14-9-17(29-3)20(31-5)18(10-14)30-4/h7-12H,6H2,1-5H3,(H,25,28)/b23-11+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2cc(OC)c(OC)c(OC)c2)C(=O)c3ccc(C)nc13"}, {"compound_id": 3437331, "pref_name": "2-(3-METHOXYPHENYL)-3-METHYL-4H-CHROMEN-4-ONE", "inchikey": "UTKXKXATZACQMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O3/c1-11-16(18)14-8-3-4-9-15(14)20-17(11)12-6-5-7-13(10-12)19-2/h3-10H,1-2H3", "smiles": "COc1cccc(c1)C2=C(C)C(=O)c3ccccc3O2"}, {"compound_id": 3430016, "pref_name": "1-(5-BROMOPYRIDIN-2-YL)-3-(2-CHLORO-3-ETHOXY-6-FLUOROPHENETHYL)THIOUREA ", "inchikey": "DTHZUSMREBJMBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16BrClFN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)", "smiles": "CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl"}, {"compound_id": 3261967, "pref_name": "2-NONYLPHENOL", "inchikey": "SNQQPOLDUKLAAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3", "smiles": "CCCCCCCCCc1ccccc1O"}, {"compound_id": 3252460, "pref_name": "FUMIQUINAZOLINE F", "inchikey": "SUVZUTHVKIBYOH-KPZWWZAWSA-N", "inchi": "InChI=1S/C21H18N4O2/c1-12-19-24-17-9-5-3-7-15(17)21(27)25(19)18(20(26)23-12)10-13-11-22-16-8-4-2-6-14(13)16/h2-9,11-12,18,22H,10H2,1H3,(H,23,26)/t12-,18+/m0/s1", "smiles": "C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54"}, {"compound_id": 3195788, "pref_name": "TETRAHYDRO-2-METHYLTHIOPHENE", "inchikey": "AJPGNQYBSTXCJE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10S/c1-5-3-2-4-6-5/h5H,2-4H2,1H3", "smiles": "S1CCCC1C"}, {"compound_id": 3207929, "pref_name": "2,4-XYLYL 3,4-XYLYL DISULPHIDE", "inchikey": "NTODTBOPMAMSQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-5-8-16(14(4)9-11)18-17-15-7-6-12(2)13(3)10-15/h5-10H,1-4H3", "smiles": "Cc1cc(C)c(SSc2cc(C)c(C)cc2)cc1"}, {"compound_id": 3200097, "pref_name": "2-{[(3-METHYL-4-NITROPYRIDIN-2-YL)METHYL]SULFANYL}-1H-BENZIMIDAZOLE", "inchikey": "HLHGTWPLDSUGJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O2S/c1-9-12(15-7-6-13(9)18(19)20)8-21-14-16-10-4-2-3-5-11(10)17-14/h2-7H,8H2,1H3,(H,16,17)", "smiles": "Cc1c(CSc2nc3ccccc3[nH]2)nccc1[N+]([O-])=O"}, {"compound_id": 3435896, "pref_name": "RAC-3-(2,5-DIETHOXYPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-1-YLOXY)METHYL)-6-PHENYLPYRAN-2-ONE", "inchikey": "SVPKNDUGSSIVMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H30O6S/c1-3-35-24-17-18-28(36-4-2)29(19-24)39-30-26(33)20-32(38-31(30)34,23-13-6-5-7-14-23)21-37-27-16-10-12-22-11-8-9-15-25(22)27/h5-19,33H,3-4,20-21H2,1-2H3", "smiles": "CCOc1ccc(OCC)c(SC2=C(O)CC(COc3cccc4ccccc34)(OC2=O)c5ccccc5)c1"}, {"compound_id": 3428726, "pref_name": "7-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-HEPTANOIC ACID HYDROXYAMIDE ", "inchikey": "JYOFQXAIOLYTQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O4/c18-13(16-21)9-3-1-2-6-10-17-14(19)11-7-4-5-8-12(11)15(17)20/h4-5,7-8,21H,1-3,6,9-10H2,(H,16,18)", "smiles": "ONC(=O)CCCCCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3226767, "pref_name": "[1,1'-BIPHENYL]-4,4'-DICARBOXYLIC ACID, DIMETHYL ESTER", "inchikey": "BKRIRZXWWALTPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3", "smiles": "COC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)OC"}, {"compound_id": 3445559, "pref_name": "N-PHENETHYLBENZOTHIOAMIDE", "inchikey": "JIFYJTCQMCHWCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NS/c17-15(14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,16,17)", "smiles": "S=C(NCCc1ccccc1)c2ccccc2"}, {"compound_id": 3452284, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-TERT-BUTYL-5,9A,11A-TRIMETHYL-7-OXO-2,3,3A,3B,4,5,7,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "RUCGACIRHPJZEV-KCQAWASRSA-N", "inchi": "InChI=1S/C24H36N2O2/c1-22(2,3)25-21(28)19-8-7-17-16-14-26(6)20-13-15(27)9-11-24(20,5)18(16)10-12-23(17,19)4/h9,11,13,16-19H,7-8,10,12,14H2,1-6H3,(H,25,28)/t16-,17-,18-,19+,23-,24+/m0/s1", "smiles": "CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C=C14"}, {"compound_id": 3430709, "pref_name": "7-(4-(BENZO[D][1,3]DIOXOL-5-YLMETHYL)PIPERAZIN-1-YL)-1-(4-FLUOROPHENYL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "VZCPQKYPFXRGEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23FN4O7/c29-18-2-4-19(5-3-18)32-15-21(28(35)36)27(34)20-12-24(33(37)38)23(13-22(20)32)31-9-7-30(8-10-31)14-17-1-6-25-26(11-17)40-16-39-25/h1-6,11-13,15H,7-10,14,16H2,(H,35,36)", "smiles": "OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCN(Cc5ccc6OCOc6c5)CC4)c(cc3C1=O)[N+](=O)[O-]"}, {"compound_id": 3213865, "pref_name": "N,N'-DIBENZOYL-L-CYSTINE", "inchikey": "GUTXMPQWQSOAIY-HOTGVXAUSA-N", "inchi": "InChI=1/C20H20N2O6S2/c23-17(13-7-3-1-4-8-13)21-15(19(25)26)11-29-30-12-16(20(27)28)22-18(24)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)", "smiles": "O=C(O)C(NC(=O)C=1C=CC=CC1)CSSCC(NC(=O)C=2C=CC=CC2)C(=O)O"}, {"compound_id": 3226497, "pref_name": "2-(ETHYLANILINO)ETHYL BENZOATE", "inchikey": "LVRZDVFALRTAHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO2/c1-2-18(16-11-7-4-8-12-16)13-14-20-17(19)15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3", "smiles": "CCN(CCOC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3232008, "pref_name": "1,2,3,4,7,7-HEXACHLORO-5-(DIETHOXYMETHYLSILYL)BICYCLO[2.2.1]HEPT-2-ENE", "inchikey": "UCTAQCLZVJVDNF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16Cl6O2Si/c1-4-19-21(3,20-5-2)7-6-10(15)8(13)9(14)11(7,16)12(10,17)18/h7H,4-6H2,1-3H3", "smiles": "ClC1=C(Cl)C2(Cl)C(CC1(Cl)C2(Cl)Cl)[Si](OCC)(OCC)C"}, {"compound_id": 3238576, "pref_name": "SIMETONE", "inchikey": "HKAMKLBXTLTVCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)", "smiles": "CCNc1nc(NCC)nc(OC)n1"}, {"compound_id": 3192944, "pref_name": "ETHYL METHYLPHOSPHONIC ACID", "inchikey": "PZSVLQDVLWASBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O3P/c1-3-6-7(4)5-2/h3H2,1-2H3/q+1", "smiles": "CCO[P+](=O)OC"}, {"compound_id": 3218265, "pref_name": "HEPTANE, 1,1'-THIOBIS-", "inchikey": "LEMIDOZYVQXGLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30S/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3", "smiles": "CCCCCCCSCCCCCCC"}, {"compound_id": 2320744, "pref_name": "CINOBUFOTALIN", "inchikey": "KBKUJJFDSHBPPA-ZNCGZLKOSA-N", "inchi": "InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1", "smiles": "CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1"}, {"compound_id": 3238734, "pref_name": "2-[2-(2-ISOPROPOXYETHOXY)ETHOXY]ETHANOL", "inchikey": "FETMDPWILVCFLL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O4/c1-9(2)13-8-7-12-6-5-11-4-3-10/h9-10H,3-8H2,1-2H3", "smiles": "OCCOCCOCCOC(C)C"}, {"compound_id": 3241964, "pref_name": "[(5A)-18,20(R)-EPOXYPREGNAN-3\u00df-YL]DIMETHYLAMMONIUM ACETATE", "inchikey": "GLSMSQKWWVUERQ-QVZAVWMESA-N", "inchi": "InChI=1S/C23H39NO/c1-15-19-7-8-21-18-6-5-16-13-17(24(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-25-15/h15-21H,5-14H2,1-4H3/t15-,16+,17+,18?,19-,20?,21?,22+,23+/m1/s1", "smiles": "C[C@H]1OC[C@]23CCC4C(CC[C@H]5C[C@H](CC[C@]45C)[NH+](C)C)C2CC[C@H]13.CC([O-])=O"}, {"compound_id": 3201589, "pref_name": "(3Z)-HEX-3-EN-1-YL (2E)-2-METHYLBUT-2-ENOATE", "inchikey": "JNWQKXUWZWKUAY-JQEGGOPCSA-N", "inchi": "InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+", "smiles": "CC/C=C/CCOC(=O)C(/C)=C/C"}, {"compound_id": 3198406, "pref_name": "14H-BENZ[4,5]ISOQUINO[2,1-A]PERIMIDIN-14-ONE", "inchikey": "NIDFGXDXQKPZMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12N2O/c25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22/h1-12H", "smiles": "O=c1n2c3cccc4c3c(ccc4)nc2c2cccc3c2c1ccc3"}, {"compound_id": 3432755, "pref_name": "(R)-3,6,7-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLINE ", "inchikey": "RFPUTOSCASFEEO-CQSZACIVSA-N", "inchi": "InChI=1S/C23H25NO3/c1-25-15-6-7-16-17-9-14-5-4-8-24(14)13-21(17)20-12-23(27-3)22(26-2)11-19(20)18(16)10-15/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1", "smiles": "COc1ccc2c3C[C@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3216267, "pref_name": "((1,2,5,6-\u0397)-1,5-CYCLOOCTADIENE)BIS((4-(TRIMETHYLSILYL)PHENYL)ETHYNYL)PLATINUM", "inchikey": "UDXYDMYGMWBFDM-KEUNEWJHSA-N", "inchi": "InChI=1S/2C11H13Si.C8H12.Pt/c2*1-5-10-6-8-11(9-7-10)12(2,3)4;1-2-4-6-8-7-5-3-1;/h2*6-9H,2-4H3;1-2,7-8H,3-6H2;/q2*-1;;+2/b;;2-1-,8-7-;", "smiles": "[Pt++].C1CC=C/CCC=C/1.C[Si](C)(C)C1=CC=C(C=C1)C#[C-].C[Si](C)(C)C1=CC=C(C=C1)C#[C-]"}, {"compound_id": 3245866, "pref_name": "2-CARBOXY-2-METHYLPROPANE-1,3-DIYL CYCLOHEXANE-1,2-DICARBOXYLATE", "inchikey": "XUOHMOHDURPJMM-UHFFFAOYSA-M", "inchi": "InChI=1/C21H30O10/c1-21(20(28)29,10-30-18(26)14-8-4-2-6-12(14)16(22)23)11-31-19(27)15-9-5-3-7-13(15)17(24)25/h12-15H,2-11H2,1H3,(H,22,23)(H,24,25)(H,28,29)/p-1", "smiles": "O=C([O-])C1CCCCC1C(=O)OCC(C(=O)O)(C)COC(=O)C2CCCCC2C(=O)O"}, {"compound_id": 3226881, "pref_name": "9-DEOXY-9,10-DIDEHYDRO-12,13-DIDEHYDRO-13,14-DIHYDROPROSTAGLANDIN D2", "inchikey": "TUXFWOHFPFBNEJ-GJGHEGAFSA-N", "inchi": "InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1", "smiles": "CCCCC[C@H](O)CC=C1/[C@@H](CC=C/CCCC(O)=O)C=CC1=O"}, {"compound_id": 3233447, "pref_name": "BENZYL CARBAMOYLMETHYLCARBAMATE", "inchikey": "HQYMUNCIMNFLDT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12N2O3/c11-9(13)6-12-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)(H,12,14)", "smiles": "N=C(O)CN=C(O)OCC=1C=CC=CC1"}, {"compound_id": 3451205, "pref_name": "DIETHYL4-(4-AMINOPHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "XSTWGEIJZYONEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-7-9-14(20)10-8-13/h7-10,17,21H,5-6,20H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(N)cc2)C(=O)OCC)C"}, {"compound_id": 3254246, "pref_name": "LIGNOSULFONIC ACID, CALCIUM SALT", "inchikey": "FOGYNLXERPKEGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O10S2.Ca/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);/q;+2/p-2", "smiles": "[Ca++].COc1cccc(CC(C[S]([O-])(=O)=O)Oc2ccc(CCC[S]([O-])(=O)=O)cc2OC)c1O"}, {"compound_id": 3206922, "pref_name": "BENZAMIDE, 2-AMINO-N-PHENYL-", "inchikey": "FDPVTENMNDHFNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,14H2,(H,15,16)", "smiles": "Nc1c(cccc1)C(=O)Nc1ccccc1"}, {"compound_id": 3230051, "pref_name": "2,5-DIMETHOXY-4-[(4-SULPHOPHENYL)AZO]BENZENEDIAZONIUM CHLORIDE", "inchikey": "SZIPUYPJOVNVAC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12N4O5S.ClH/c1-22-13-8-12(14(23-2)7-11(13)16-15)18-17-9-3-5-10(6-4-9)24(19,20)21;/h3-8H,1-2H3;1H", "smiles": "[Cl-].N#[N+]C1=CC(OC)=C(N=NC2=CC=C(C=C2)S(=O)(=O)O)C=C1OC"}, {"compound_id": 3197663, "pref_name": "[3-[(2-HYDROXYNAPHTHYL)AZO]PHENYL]DIMETHYLAMMONIUM METHYL SULPHATE", "inchikey": "XXSYFVOEXNKQDD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17N3O.CH4O4S/c1-21(2)15-8-5-7-14(12-15)19-20-18-16-9-4-3-6-13(16)10-11-17(18)22;1-5-6(2,3)4/h3-12,22H,1-2H3;1H3,(H,2,3,4)", "smiles": "O=S(=O)([O-])OC.OC=1C=CC=2C=CC=CC2C1N=NC3=CC=CC(=C3)[NH+](C)C"}, {"compound_id": 3459703, "pref_name": "N'-(4-HYDROXYBENZYLIDENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "BXTDXQNGKUUTFE-BRJLIKDPSA-N", "inchi": "InChI=1S/C20H15F3N4O2/c21-20(22,23)14-3-1-4-15(11-14)26-18-17(5-2-10-24-18)19(29)27-25-12-13-6-8-16(28)9-7-13/h1-12,28H,(H,24,26)(H,27,29)/b25-12+", "smiles": "Oc1ccc(\\C=N\\NC(=O)c2cccnc2Nc3cccc(c3)C(F)(F)F)cc1"}, {"compound_id": 3196647, "pref_name": "D-GLUCITOL, MONO-9-OCTADECENOATE, (Z)-", "inchikey": "WERKSKAQRVDLDW-AAZCQSIUSA-N", "inchi": "InChI=1S/C24H46O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25/h9-10,20-21,23-27,29-30H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23-,24-/m1/s1", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 2321464, "pref_name": "ACRIVASTINE", "inchikey": "PWACSDKDOHSSQD-IUTFFREVSA-N", "inchi": "InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+", "smiles": "Cc1ccc(/C(=C\\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1"}, {"compound_id": 3440413, "pref_name": "(E)-METHYL 2-(2-((4-CHLORO-2-((E)-3-(2-CHLOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "GFDYSDBIUGAVMG-DUXZTLNWSA-N", "inchi": "InChI=1S/C27H22Cl2O5/c1-32-17-23(27(31)33-2)21-9-5-3-8-19(21)16-34-26-14-12-20(28)15-22(26)25(30)13-11-18-7-4-6-10-24(18)29/h3-15,17H,16H2,1-2H3/b13-11+,23-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(Cl)cc2C(=O)\\C=C\\c3ccccc3Cl"}, {"compound_id": 3262083, "pref_name": "NEMIFITIDE", "inchikey": "PYBUXPIJUALBLW-RCNLLYRESA-N", "inchi": "InChI=1S/C33H43FN10O6/c34-20-9-7-18(8-10-20)12-23(35)29(47)44-32(50)27(13-19-15-39-24-5-2-1-4-22(19)24)42-28(46)17-41-30(48)25(6-3-11-38-33(36)37)43-31(49)26-14-21(45)16-40-26/h1-2,4-5,7-10,15,21,23,25-27,39-40,45H,3,6,11-14,16-17,35H2,(H,41,48)(H,42,46)(H,43,49)(H4,36,37,38)(H,44,47,50)/t21-,23+,25+,26+,27+/m1/s1", "smiles": "N[C@@H](Cc1ccc(F)cc1)C(=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4C[C@@H](O)CN4"}, {"compound_id": 2127944, "pref_name": "PSI-697", "inchikey": "DIEPFYNZGUUVHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)", "smiles": "O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCCC3"}, {"compound_id": 3248167, "pref_name": "(1R,3S)-2,2-DIMETHYL-3-(2-OXOPROPYL)CYCLOPROPANECARBOXYLIC ACID", "inchikey": "BKUHNVYPRVILOX-WZTWBHKBNA-N", "inchi": "InChI=1/C9H14O3/c1-5(10)4-6-7(8(11)12)9(6,2)3/h6-7H,4H2,1-3H3,(H,11,12)/t6-,7-/s2", "smiles": "CC(=O)C[C@H]1[C@@H](C(O)=O)C1(C)C"}, {"compound_id": 3234858, "pref_name": "SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 3',6'-BIS(ACETYLOXY)-", "inchikey": "CHADEQDQBURGHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16O7/c1-13(25)28-15-7-9-19-21(11-15)30-22-12-16(29-14(2)26)8-10-20(22)24(19)18-6-4-3-5-17(18)23(27)31-24/h3-12H,1-2H3", "smiles": "CC(=O)Oc1ccc2c(Oc3cc(OC(C)=O)ccc3C22OC(=O)c3ccccc23)c1"}, {"compound_id": 3257991, "pref_name": "OCTANE, 1,8-DICHLORO-", "inchikey": "WXYMNDFVLNUAIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16Cl2/c9-7-5-3-1-2-4-6-8-10/h1-8H2", "smiles": "ClCCCCCCCCCl"}, {"compound_id": 3220015, "pref_name": "4-(3-PHENYLPROPYL)PYRIDINE-2-CARBOXYLIC ACID", "inchikey": "DWROTCRJYBGTDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2/c17-15(18)14-11-13(9-10-16-14)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2,(H,17,18)", "smiles": "OC(=O)c1nccc(CCCc2ccccc2)c1"}, {"compound_id": 3214030, "pref_name": "2-MERCAPTOETHYL OCTANOATE", "inchikey": "BHWWTWCFLZECFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2S/c1-2-3-4-5-6-7-10(11)12-8-9-13/h13H,2-9H2,1H3", "smiles": "CCCCCCCC(=O)OCCS"}, {"compound_id": 3216573, "pref_name": "((4-METHYLPHENYL)AMINO)ACETONITRILE", "inchikey": "YDENRXHJQSFQKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5,11H,7H2,1H3", "smiles": "Cc1ccc(NCC#N)cc1"}, {"compound_id": 3452518, "pref_name": "4-(4-(1H-IMIDAZOL-1-YL)PHENYL)-6-PHENYLPYRIMIDIN-2-AMINE ", "inchikey": "RYYDAQHYGGXKSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N5/c20-19-22-17(14-4-2-1-3-5-14)12-18(23-19)15-6-8-16(9-7-15)24-11-10-21-13-24/h1-13H,(H2,20,22,23)", "smiles": "Nc1nc(cc(n1)c2ccc(cc2)n3ccnc3)c4ccccc4"}, {"compound_id": 2123366, "pref_name": "CEFTAZIDIME SODIUM", "inchikey": "JEEWDSDYUSEQML-ROMZVAKDSA-M", "inchi": "InChI=1S/C22H22N6O7S2.Na/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);/q;+1/p-1/b26-13-;/t14-,18-;/m1./s1", "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+]"}, {"compound_id": 3441355, "pref_name": "1-TERT-BUTYL-3-(HYDROXY(4-METHOXYPHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE ", "inchikey": "PCECRYQEQMNFFR-YPKPFQOOSA-N", "inchi": "InChI=1S/C16H19NO4/c1-16(2,3)17-9-12(18)13(15(17)20)14(19)10-5-7-11(21-4)8-6-10/h5-8,19H,9H2,1-4H3/b14-13-", "smiles": "COc1ccc(cc1)\\C(=C\\2/C(=O)CN(C2=O)C(C)(C)C)\\O"}, {"compound_id": 3234696, "pref_name": "17-[1-(DIMETHYLAMINO)ETHYL]-2',10,13-TRIMETHYL-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-HEXADECAHYDROSPIRO[CYCLOPENTA[A]PHENANTHRENE-3,1'-ISOINDOL]-3'(2'H)-ONE (SPIROPACHYSINE)", "inchikey": "SLGWGPQWJRVPAD-PZOAWPBASA-N", "inchi": "InChI=1S/C31H46N2O/c1-20(32(4)5)24-13-14-25-22-12-11-21-19-31(27-10-8-7-9-23(27)28(34)33(31)6)18-17-29(21,2)26(22)15-16-30(24,25)3/h7-10,20-22,24-26H,11-19H2,1-6H3/t20-,21-,22-,24+,25-,26-,29-,30+,31+/m0/s1", "smiles": "C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@]5(C4)C6=CC=CC=C6C(=O)N5C)C)C)N(C)C"}, {"compound_id": 3230174, "pref_name": "N-BUTYL-N-(2-CHLOROETHYL)ANILINE", "inchikey": "NBTVRDMLLMEWOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18ClN/c1-2-3-10-14(11-9-13)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3", "smiles": "CCCCN(CCCl)c1ccccc1"}, {"compound_id": 3224325, "pref_name": "1,4-DIMETHYLPENTYLAMINE", "inchikey": "IZCBXLKODYZSDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H17N/c1-6(2)4-5-7(3)8/h6-7H,4-5,8H2,1-3H3", "smiles": "NC(C)CCC(C)C"}, {"compound_id": 3233950, "pref_name": "2-(2-OXO-2H-ACENAPHTH-1-YLIDENE)BENZO[B]THIOPHENE-3(2H)-ONE", "inchikey": "UFLQLEHQELUPJU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H10O2S/c21-18-14-9-4-6-11-5-3-8-13(16(11)14)17(18)20-19(22)12-7-1-2-10-15(12)23-20/h1-10H", "smiles": "O=C1C(SC=2C=CC=CC21)=C3C(=O)C4=CC=CC5=CC=CC3=C54"}, {"compound_id": 3221737, "pref_name": "BIS(2-CHLOROETHYL)AMINE HYDROCHLORIDE", "inchikey": "YMDZDFSUDFLGMX-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9Cl2N.ClH/c5-1-3-7-4-2-6;/h7H,1-4H2;1H", "smiles": "Cl.ClCCNCCCl"}, {"compound_id": 3202335, "pref_name": "SPA-12DC", "inchikey": "HDGMOQRHBVJECH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30O7S/c21-19(22)10-5-3-1-2-4-8-16(9-6-7-11-20(23)24)17-12-14-18(15-13-17)28(25,26)27/h12-16H,1-11H2,(H,21,22)(H,23,24)(H,25,26,27)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCCC(=O)O)CCCCCCCC(=O)O"}, {"compound_id": 3214386, "pref_name": "3,3',4,4',5-PENTACHLOROBIPHENYL (PCB 126)", "inchikey": "REHONNLQRWTIFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H", "smiles": "Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1"}, {"compound_id": 3197108, "pref_name": "(2S,3S,4S,5R)-6-[(10,19-DIETHYL-19-HYDROXY-14,18-DIOXO-17-OXA-3,13-DIAZAPENTACYCLO[11.8.0.02,11.04,9.015,20]HENICOSA-1(21),2,4(9),5,7,10,15(20)-HEPTAEN-7-YL)OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "SSJQVDUAKDRWTA-VTOJQLKUSA-N", "inchi": "InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26?,28?/m0/s1", "smiles": "CCc1c2cc(ccc2nc2c1Cn1c2cc2c(COC(=O)C2(CC)O)c1=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3229888, "pref_name": "METHYL 5-BROMOVALERATE", "inchikey": "RAVVJKCSZXAIQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3", "smiles": "COC(=O)CCCCBr"}, {"compound_id": 3203496, "pref_name": "ALPHA-FENCHONE", "inchikey": "LHXDLQBQYFFVNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3", "smiles": "CC1(C)C2CCC(C)(C2)C1=O"}, {"compound_id": 3195968, "pref_name": "STREPTOLYDIGIN", "inchikey": "KVTPRMVXYZKLIG-NCAOFHFGSA-N", "inchi": "InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,28-,31-,32-/m1/s1", "smiles": "CNC(=O)[C@@H](C)[C@H]1C(=O)/C(=C(O)/C=C/C(C)=C/[C@@H](C)[C@H]2O[C@@]3(C)O[C@H](C=C[C@@]34CO4)[C@@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1"}, {"compound_id": 3236398, "pref_name": "3-CHLORO-4-[[4-(DIETHYLAMINO)-O-TOLYL]AZO]BENZONITRILE", "inchikey": "XFWHVVCCAFALIU-UHFFFAOYSA-N", "inchi": "InChI=1/C18H19ClN4/c1-4-23(5-2)15-7-9-17(13(3)10-15)21-22-18-8-6-14(12-20)11-16(18)19/h6-11H,4-5H2,1-3H3", "smiles": "N#CC1=CC=C(N=NC2=CC=C(C=C2C)N(CC)CC)C(Cl)=C1"}, {"compound_id": 3200426, "pref_name": "BUTYL (Z)-DOCOS-13-ENOATE", "inchikey": "AMUBFTQQLDHNQU-SEYXRHQNSA-N", "inchi": "InChI=1/C26H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(27)28-25-6-4-2/h12-13H,3-11,14-25H2,1-2H3", "smiles": "O=C(OCCCC)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3455990, "pref_name": "2-(DIETHYLAMINO)-6-METHYLPYRIMIDIN-4-YL DIMETHYLCARBAMATE", "inchikey": "OPYWWMLAMDZTER-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N4O2/c1-6-16(7-2)11-13-9(3)8-10(14-11)18-12(17)15(4)5/h8H,6-7H2,1-5H3", "smiles": "CCN(CC)c1nc(C)cc(OC(=O)N(C)C)n1"}, {"compound_id": 3258861, "pref_name": "2-(PROPAN-2-YLOXY)ETHYL 2-HYDROXYBENZOATE", "inchikey": "KFBPVHFUHYKWIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-9(2)15-7-8-16-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3", "smiles": "CC(C)OCCOC(=O)c1ccccc1O"}, {"compound_id": 3215449, "pref_name": "2,5-NORBORNADIENE", "inchikey": "SJYNFBVQFBRSIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2/t6-,7+", "smiles": "C1C2C=CC1C=C2"}, {"compound_id": 3434063, "pref_name": "2-CHLORO-4-ISOPROPYLAMINO-6-(3-PHENYL-1,2-OXAZOLE-5-METHYLAMINO)-1,3,5-TRIAZINE", "inchikey": "RXNFIVUBJFRRIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN6O/c1-10(2)19-16-21-14(17)20-15(22-16)18-9-12-8-13(23-24-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H2,18,19,20,21,22)", "smiles": "CC(C)Nc1nc(Cl)nc(NCc2onc(c2)c3ccccc3)n1"}, {"compound_id": 3432942, "pref_name": "SID26757439 ", "inchikey": "SRPWOOOHEPICQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)", "smiles": "OC(=O)c1ccc2C(=O)OC(=O)c2c1"}, {"compound_id": 3451676, "pref_name": "16-[3-{3-(IMIDAZOL-1-YL)PROPOXY}BENZYLIDENE]-4-ANDROSTENE-3,17-DIONE", "inchikey": "ROHZDDWWOUFWCK-WMEBYZSTSA-N", "inchi": "InChI=1S/C32H38N2O3/c1-31-11-9-25(35)20-24(31)7-8-27-28(31)10-12-32(2)29(27)19-23(30(32)36)17-22-5-3-6-26(18-22)37-16-4-14-34-15-13-33-21-34/h3,5-6,13,15,17-18,20-21,27-29H,4,7-12,14,16,19H2,1-2H3/b23-17+/t27-,28+,29+,31+,32+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C\\C(=C/c5cccc(OCCCn6ccnc6)c5)\\C2=O"}, {"compound_id": 3242015, "pref_name": "N-BENZYLOXYCARBONYL-DL-VALINE", "inchikey": "CANZBRDGRHNSGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)", "smiles": "CC(C)C(NC(=O)OCc1ccccc1)C(O)=O"}, {"compound_id": 3251935, "pref_name": "3-(4-CHLORO-2-HYDROXYPHENYL)-1,1-DIMETHYLUREA", "inchikey": "DNSFPBQZUFGMGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O2/c1-12(2)9(14)11-7-4-3-6(10)5-8(7)13/h3-5,13H,1-2H3,(H,11,14)", "smiles": "CN(C)C(=O)Nc1ccc(Cl)cc1O"}, {"compound_id": 3240894, "pref_name": "TRIS(4-METHYLPHENYL) PHOSPHATE", "inchikey": "BOSMZFBHAYFUBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3", "smiles": "Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1"}, {"compound_id": 3261101, "pref_name": "N-UNDECYLGLYCINE", "inchikey": "QZVLLXPELCRVPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13(15)16/h14H,2-12H2,1H3,(H,15,16)", "smiles": "CCCCCCCCCCCNCC(=O)O"}, {"compound_id": 3229971, "pref_name": "4,4'-(1,4-PHENYLENEBIS(METHYLENE(ETHYLIMINO)))BIS(ALPHA,ALPHA-BIS(4-(DIMETHYLAMINO)PHENYL)BENZYL) ALCOHOL", "inchikey": "CLQRKSYGFUWHML-UHFFFAOYSA-N", "inchi": "InChI=1S/C58H64N6O2/c1-41(2)63(53-33-21-47(22-34-53)57(65,43-13-25-49(26-14-43)59(5)6)44-15-27-50(28-16-44)60(7)8)55-37-39-56(40-38-55)64(42(3)4)54-35-23-48(24-36-54)58(66,45-17-29-51(30-18-45)61(9)10)46-19-31-52(32-20-46)62(11)12/h13-40,65-66H,1,3H2,2,4-12H3", "smiles": "CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C(=C)C)c1ccc(cc1)N(C(=C)C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C"}, {"compound_id": 3458758, "pref_name": "3-METHYL-9-METHOXY-5-(4-CHLOROPHENYL)-2-(4-METHOXYPHENYL)-PYRIMIDO[4,5-C]-QUINOLIN-1(2H)-ONE", "inchikey": "MPQMDCJUDTWKNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20ClN3O3/c1-15-28-25-23(26(31)30(15)18-8-10-19(32-2)11-9-18)21-14-20(33-3)12-13-22(21)29-24(25)16-4-6-17(27)7-5-16/h4-14H,1-3H3", "smiles": "COc1ccc(cc1)N2C(=Nc3c(nc4ccc(OC)cc4c3C2=O)c5ccc(Cl)cc5)C"}, {"compound_id": 3238506, "pref_name": "2-PROPYLPHENOL", "inchikey": "LCHYEKKJCUJAKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3", "smiles": "CCCc1c(O)cccc1"}, {"compound_id": 3199039, "pref_name": "ETHER, ETHYL PENTYL", "inchikey": "VDMXPMYSWFDBJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-3-5-6-7-8-4-2/h3-7H2,1-2H3", "smiles": "CCCCCOCC"}, {"compound_id": 3245838, "pref_name": "2-NAPHTHALENOL, 1-[(2-HYDROXY-5-NITROPHENYL)AZO]-", "inchikey": "JCELUWDKTLANOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3O4/c20-14-8-6-11(19(22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)21/h1-9,17,20H/b18-16-", "smiles": "Oc1c(N/N=C/2C(=O)C=Cc3ccccc23)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3223683, "pref_name": "5-METHYL-DL-TRYPTOPHAN", "inchikey": "HUNCSWANZMJLPM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)", "smiles": "OC(=O)[C@@H](N)Cc2cnc1ccc(C)cc12"}, {"compound_id": 3251426, "pref_name": "4-(4-(2-((PERFLUOROOCTYLSULFONYL)PROPYLAMINO)ETHYLAMINOCARBONYL)PHENYLMETHYL)-N-OCTADECYLBENZAMIDE", "inchikey": "VSMLCKGSLXSQHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H60F17N3O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-64-37(67)35-24-20-33(21-25-35)32-34-22-26-36(27-23-34)38(68)65-29-31-66(30-4-2)71(69,70)46(62,63)44(57,58)42(53,54)40(49,50)39(47,48)41(51,52)43(55,56)45(59,60)61/h20-27H,3-19,28-32H2,1-2H3,(H,64,67)(H,65,68)", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(cc1)Cc2ccc(cc2)C(=O)NCCN(CCC)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3431935, "pref_name": "SID14725181 ", "inchikey": "RGNPXEMHSDVXIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO3/c1-2-10-12(17)9-11(13-5-3-7-18-13)16-15(10)14-6-4-8-19-14/h3-8,10-11,15-16H,2,9H2,1H3", "smiles": "CCC1C(NC(CC1=O)c2occc2)c3occc3"}, {"compound_id": 3451635, "pref_name": "TAXAMAIRIN F", "inchikey": "PSPGMFKSYHIFDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24O4/c1-11(2)13-9-14-15(19(24)20(13)25-5)8-12-6-7-18(23)21(3,4)16(12)10-17(14)22/h6-9,11,16,24H,10H2,1-5H3", "smiles": "COc1c(O)c2C=C3C=CC(=O)C(C)(C)C3CC(=O)c2cc1C(C)C"}, {"compound_id": 3122945, "pref_name": "BUNTANETAP", "inchikey": "PBHFNBQPZCRWQP-AZUAARDMSA-N", "inchi": "InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m0/s1", "smiles": "CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@H]12"}, {"compound_id": 3235208, "pref_name": "2-ETHYLHEXANE-1,2,3-TRIOL", "inchikey": "REWWIIBUGWWCGY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O3/c1-3-5-7(10)8(11,4-2)6-9/h7,9-11H,3-6H2,1-2H3", "smiles": "OCC(O)(CC)C(O)CCC"}, {"compound_id": 3224159, "pref_name": "DISULFIDE, BIS(DIPROPYLTHIOCARBAMOYL)", "inchikey": "ICEXLMACENYGPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28N2S4/c1-5-9-15(10-6-2)13(17)19-20-14(18)16(11-7-3)12-8-4/h5-12H2,1-4H3", "smiles": "CCCN(CCC)C(=S)SSC(=S)N(CCC)CCC"}, {"compound_id": 3459302, "pref_name": "ETHYL 2-AMINO-4,6-BIS(4-FLUOROPHENYL)CYCLOHEXA-1,3-DIENE-1-CARBOXYLATE", "inchikey": "CBRPVWSOPWWIKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F2NO2/c1-2-26-21(25)20-18(14-5-9-17(23)10-6-14)11-15(12-19(20)24)13-3-7-16(22)8-4-13/h3-10,12,18H,2,11,24H2,1H3", "smiles": "CCOC(=O)C1=C(N)C=C(CC1c2ccc(F)cc2)c3ccc(F)cc3"}, {"compound_id": 3457925, "pref_name": "VERATVIRINE", "inchikey": "RGTMFUMMFMNSOX-HYHDOKNVSA-N", "inchi": "InChI=1S/C27H41NO4/c1-13-9-20-24(28-12-13)15(3)27(32-20)8-7-18-19-6-5-16-10-17(29)11-21(30)26(16,4)23(19)25(31)22(18)14(27)2/h13,15-21,23-24,28-30H,5-12H2,1-4H3/t13-,15+,16-,17+,18-,19-,20+,21-,23+,24-,26+,27-/m0/s1", "smiles": "C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)C[C@H](O)[C@]6(C)[C@H]5C(=O)C4=C3C)[C@@H]2C"}, {"compound_id": 3429614, "pref_name": "(2R,3R,4S,5R)-2-(6-(3-FLUOROBENZYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "IBJBZFQGRZQKKH-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H18FN5O4/c18-10-3-1-2-9(4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(F)c4)ncnc23"}, {"compound_id": 3427146, "pref_name": "1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-1H-BENZO[D]IMIDAZOLE-4-CARBOXAMIDE ", "inchikey": "KKTYSKIKXRYUFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N7O/c1-2-3-11-23-28-24-21(25(27)34)9-6-10-22(24)33(23)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)26-29-31-32-30-26/h4-10,12-15H,2-3,11,16H2,1H3,(H2,27,34)(H,29,30,31,32)", "smiles": "CCCCc1nc2c(cccc2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)C(=O)N"}, {"compound_id": 3235831, "pref_name": "BUTANE, 2,3-DIMETHYL-2,3-DINITRO-", "inchikey": "DWCLXOREGBLXTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3", "smiles": "CC(C)([N+](=O)[O-])C(C)(C)[N+](=O)[O-]"}, {"compound_id": 3246485, "pref_name": "BENZENE, 3-CYCLOHEXEN-1-YL-", "inchikey": "XWCWNUSFQVJNDI-UHFFFAOYSA-N", "smiles": "C1(C2CC=CCC2)=CC=CC=C1"}, {"compound_id": 3430917, "pref_name": "(E)-N-(4-PHENYLTHIAZOL-2-YL)CINNAMAMIDE ", "inchikey": "WOJRHCOBUKJCAJ-VAWYXSNFSA-N", "inchi": "InChI=1S/C18H14N2OS/c21-17(12-11-14-7-3-1-4-8-14)20-18-19-16(13-22-18)15-9-5-2-6-10-15/h1-13H,(H,19,20,21)/b12-11+", "smiles": "O=C(Nc1nc(cs1)c2ccccc2)\\C=C\\c3ccccc3"}, {"compound_id": 3430381, "pref_name": "1-(7-CHLOROQUINOLIN-4-YL)-2-[(FURAN-2-YL)METHYLENE]HYDRAZINE ", "inchikey": "MVLHZXLSZSBFEE-RQZCQDPDSA-N", "inchi": "InChI=1S/C14H10ClN3O/c15-10-3-4-12-13(5-6-16-14(12)8-10)18-17-9-11-2-1-7-19-11/h1-9H,(H,16,18)/b17-9+", "smiles": "Clc1ccc2c(N\\N=C\\c3occc3)ccnc2c1"}, {"compound_id": 3244714, "pref_name": "2,3,7,8-TETRABROMO-1-ETHOXYOCTANE", "inchikey": "IRXPGRUNULOOSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18Br4O/c1-2-15-7-10(14)9(13)5-3-4-8(12)6-11/h8-10H,2-7H2,1H3", "smiles": "BrCC(Br)CCCC(Br)C(Br)COCC"}, {"compound_id": 3223162, "pref_name": "ETHYLPARABEN", "inchikey": "NUVBSKCKDOMJSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(O)cc1"}, {"compound_id": 3241147, "pref_name": "3-METHYL-3-BUTENYL 2-METHYLISOCROTONATE", "inchikey": "LMPCYQLIAVCCCL-UITAMQMPSA-N", "inchi": "InChI=1/C10H16O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5H,2,6-7H2,1,3-4H3", "smiles": "CC=C(C)/C(=O)OCCC(=C)C"}, {"compound_id": 3219220, "pref_name": "2-PROPEN-1-ONE, 1-(2-HYDROXYPHENYL)-3-PHENYL-", "inchikey": "AETKQQBRKSELEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+", "smiles": "Oc1c(cccc1)C(=O)/C=C/c1ccccc1"}, {"compound_id": 3240029, "pref_name": "6-BROMO-3-CHLOROQUINOLIN-4(1H)-ONE", "inchikey": "JDBJDWJKDMQNBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5BrClNO/c10-7-5-3-1-2-4-6(5)12-9(13)8(7)11/h1-4H,(H,12,13)", "smiles": "Oc1nc2ccccc2c(Br)c1Cl"}, {"compound_id": 3229519, "pref_name": "[(2-ETHYLHEXANOYL)OXY]DIPHENYLSTIBINE", "inchikey": "VDTQBQDVHSDDLY-UHFFFAOYSA-M", "inchi": "InChI=1/C8H16O2.2C6H5.Sb/c1-3-5-6-7(4-2)8(9)10;2*1-2-4-6-5-3-1;/h7H,3-6H2,1-2H3,(H,9,10);2*1-5H;/q;;;+1/p-1/rC20H25O2Sb/c1-3-5-12-17(4-2)20(21)22-23(18-13-8-6-9-14-18)19-15-10-7-11-16-19/h6-11,13-17H,3-5,12H2,1-2H3", "smiles": "CCCCC(CC)C(=O)O[Sb](c1ccccc1)c2ccccc2"}, {"compound_id": 2132781, "pref_name": "SODIUM SULFATE", "inchikey": "RSIJVJUOQBWMIM-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H2O4S.10H2O/c;;1-5(2,3)4;;;;;;;;;;/h;;(H2,1,2,3,4);10*1H2/q2*+1;;;;;;;;;;;/p-2", "smiles": "O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Na+].[Na+]"}, {"compound_id": 3207078, "pref_name": "(25S)-5BETA-SPIROSTAN-3BETA-OL 3-O-BETA-D-GLUCOSIDE", "inchikey": "ZNEIIZNXGCIAAL-TXUJEBAWSA-N", "inchi": "InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1", "smiles": "C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1"}, {"compound_id": 3243195, "pref_name": "4-METHYLPYRIDINE-2,6-DIAMINE", "inchikey": "HUQGLWLBOCSVMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3/c1-4-2-5(7)9-6(8)3-4/h2-3H,1H3,(H4,7,8,9)", "smiles": "Cc1cc(N)nc(N)c1"}, {"compound_id": 3242781, "pref_name": "4-CHLORO-3-[[4-[(2-CYANOETHYL)ETHYLAMINO]-M-TOLYL]AZO]-N,N,N-TRIMETHYLANILINIUM CHLORIDE", "inchikey": "UIYVETREORAYQD-UHFFFAOYSA-M", "inchi": "InChI=1/C21H27ClN5.ClH/c1-6-26(13-7-12-23)21-11-8-17(14-16(21)2)24-25-20-15-18(27(3,4)5)9-10-19(20)22;/h8-11,14-15H,6-7,13H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].N#CCCN(C1=CC=C(N=NC2=CC(=CC=C2Cl)[N+](C)(C)C)C=C1C)CC"}, {"compound_id": 3205341, "pref_name": "1,5-DIHYDROXYISOQUINOLINE", "inchikey": "LFUJIPVWTMGYDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12)", "smiles": "C1=CC2=C(C=CNC2=O)C(=C1)O"}, {"compound_id": 3458605, "pref_name": "2-({ETHYL[(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL]AMINO}METHYL)IMIDAZO[1,2-A]PYRIDIN-1-IUM", "inchikey": "AJAPHNJWZRPYGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N5O/c1-2-23(11-14-12-24-10-6-5-9-18(24)20-14)13-17-21-16-8-4-3-7-15(16)19(25)22-17/h3-10,12H,2,11,13H2,1H3,(H,21,22,25)", "smiles": "CCN(CC1=Nc2ccccc2C(=O)N1)Cc3cn4ccccc4n3"}, {"compound_id": 3432883, "pref_name": "3,5-BIS(4-HYDROXYBENZYLIDENE)PIPERIDIN-4-ONE ", "inchikey": "DFVFPJDIMAIJDP-KAVGSWPWSA-N", "inchi": "InChI=1S/C19H17NO3/c21-17-5-1-13(2-6-17)9-15-11-20-12-16(19(15)23)10-14-3-7-18(22)8-4-14/h1-10,20-22H,11-12H2/b15-9+,16-10+", "smiles": "Oc1ccc(\\C=C\\2/CNC\\C(=C/c3ccc(O)cc3)\\C2=O)cc1"}, {"compound_id": 3239383, "pref_name": "\u00df,4-DIMETHYLCYCLOHEX-3-ENE-1-ETHYL ACETATE", "inchikey": "QUHIXSUMNSRNNP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,10,12H,5-8H2,1-3H3", "smiles": "O=C(OCC(C)C1CC=C(C)CC1)C"}, {"compound_id": 3206803, "pref_name": "BIGUANIDE, 1-(P-NITROPHENYL)-", "inchikey": "BRGSYTBCYKKSBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N6O2/c9-7(10)13-8(11)12-5-1-3-6(4-2-5)14(15)16/h1-4H,(H6,9,10,11,12,13)", "smiles": "NC(=NC(=Nc1ccc(cc1)[N+](=O)[O-])N)N"}, {"compound_id": 3251433, "pref_name": "CIS-1,2-DIVINYLCYCLOHEXANE", "inchikey": "ARKHCBWJALMQJO-AOOOYVTPSA-N", "inchi": "InChI=1/C10H16/c1-3-9-7-5-6-8-10(9)4-2/h3-4,9-10H,1-2,5-8H2", "smiles": "C=CC1CCCCC1C=C"}, {"compound_id": 3240041, "pref_name": "BENZENAMINE, 2-(PHENYLAZO)-", "inchikey": "KQZBSZUGKSCFBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3/c13-11-8-4-5-9-12(11)15-14-10-6-2-1-3-7-10/h1-9H,13H2/b15-14+", "smiles": "Nc1ccccc1N=Nc1ccccc1"}, {"compound_id": 2321985, "pref_name": "PIPENDOXIFENE", "inchikey": "JICOGKJOQXTAIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3", "smiles": "Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12"}, {"compound_id": 3241031, "pref_name": "PHENOL, 4-(1-METHYLETHYL)-2,6-DINITRO-", "inchikey": "FVMCLNZPDUOPJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O5/c1-5(2)6-3-7(10(13)14)9(12)8(4-6)11(15)16/h3-5,12H,1-2H3", "smiles": "CC(C)c1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3218344, "pref_name": "HEXAPROFEN", "inchikey": "YTUMWOBUZOYYJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,16,17)", "smiles": "O=C(O)C(C1=CC=C(C=C1)C2CCCCC2)C"}, {"compound_id": 3202218, "pref_name": "(3AA,4A,7A,7AA)-OCTAHYDRO-4,7-METHANO-5H-INDEN-5-ONE", "inchikey": "OMIDXVJKZCPKEI-RYPBNFRJSA-N", "inchi": "InChI=1/C10H14O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-9H,1-5H2", "smiles": "O=C1C[C@H]2C[C@@H]1[C@H]3CCC[C@@H]23"}, {"compound_id": 3230332, "pref_name": "ACETIC ACID, [(4-CHLORO-2-METHYLPHENYL)THIO]-", "inchikey": "GREQGIILILTWOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2S/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)", "smiles": "Cc1cc(Cl)ccc1SCC(=O)O"}, {"compound_id": 3248010, "pref_name": "[N,N',N''-TRIS[3-[(2-ETHYLHEXYL)OXY]PROPYL]-29H,31H-PHTHALOCYANINE-1,16,23-TRISULPHONAMIDATO(2-)-N29,N30,N31,N32]COPPER", "inchikey": "IFHACLJJQAMXMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C65H85N11O9S3.Cu/c1-7-13-22-44(10-4)41-83-36-19-33-66-86(77,78)47-29-31-51-54(39-47)63-71-59-50-26-17-16-25-49(50)58(69-59)70-62-53-27-18-28-56(88(81,82)68-35-21-38-85-43-46(12-6)24-15-9-3)57(53)65(76-62)75-61-52-32-30-48(40-55(52)64(74-61)73-60(51)72-63)87(79,80)67-34-20-37-84-42-45(11-5)23-14-8-2;/h16-18,25-32,39-40,44-46,66-68H,7-15,19-24,33-38,41-43H2,1-6H3;/q-2;+2", "smiles": "[Cu++].CCCCC(CC)COCCCNS(=O)(=O)C1=CC2=C3[N-]C(N=C4/N=C(/N=C5[N-]C(=N/C6=N/C(=N3)/C3=C6C=CC=C3)C3=C5C(=CC=C3)S(=O)(=O)NCCCOCC(CC)CCCC)C3=C4C=C(C=C3)S(=O)(=O)NCCCOCC(CC)CCCC)=C2C=C1"}, {"compound_id": 3253949, "pref_name": "1H,1H-PERFLUOROPROPYLAMINE", "inchikey": "DPQNQLKPUVWGHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4F5N/c4-2(5,1-9)3(6,7)8/h1,9H2", "smiles": "NCC(F)(F)C(F)(F)F"}, {"compound_id": 3438761, "pref_name": "ETHYL METHYL 4-[3-METHOXY-4-(2-METHOXY-2-OXOETHOXY)PHENYL]-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "ZAMHTKNLLKJDNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO8/c1-7-30-22(26)19-13(3)23-12(2)18(21(25)29-6)20(19)14-8-9-15(16(10-14)27-4)31-11-17(24)28-5/h8-10,20,23H,7,11H2,1-6H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)OC)c(OC)c2)C(=O)OC)C"}, {"compound_id": 3456871, "pref_name": "5-CHLORO-2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)BENZOIC ACID", "inchikey": "NRYSZVDKBBFVBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O5/c1-19-10-6-11(20-2)16-13(15-10)21-9-4-3-7(14)5-8(9)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2ccc(Cl)cc2C(=O)O)n1"}, {"compound_id": 3221485, "pref_name": "4'-TERT-BUTYL-4-CHLOROBUTYROPHENONE", "inchikey": "RLKSQLJFGCDUOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)CCCCl"}, {"compound_id": 3258729, "pref_name": "PROPANOIC ACID, 3,3-DICHLORO-2,2-DIMETHYL-", "inchikey": "BESOJICOWPJPLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Cl2O2/c1-5(2,3(6)7)4(8)9/h3H,1-2H3,(H,8,9)", "smiles": "CC(C)(C(Cl)Cl)C(=O)O"}, {"compound_id": 3206736, "pref_name": "FLUOROACETONE", "inchikey": "MSWVMWGCNZQPIA-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5FO/c1-3(5)2-4/h2H2,1H3", "smiles": "O=C(C)CF"}, {"compound_id": 3259508, "pref_name": "2-[2-[[4-[3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]PHENYL]SULPHONYL]ETHOXY]ETHYL(DIMETHYL)AMINE", "inchikey": "OKLQMPFASOHRNX-UHFFFAOYSA-N", "inchi": "InChI=1/C21H26ClN3O3S/c1-24(2)13-14-28-15-16-29(26,27)20-9-7-19(8-10-20)25-12-11-21(23-25)17-3-5-18(22)6-4-17/h3-10H,11-16H2,1-2H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)N2N=C(C=3C=CC(Cl)=CC3)CC2)CCOCCN(C)C"}, {"compound_id": 3215932, "pref_name": "DECABORANE", "inchikey": "XAMMYYSPUSIWAS-UHFFFAOYSA-N", "inchi": "InChI=1S/B10H14/c11-5-1-2-3(1,5)7(2,9(3,5,11)13-7)8(2)4(1,2)6(1,5)10(4,8,12-6)14-8/h1-10H", "smiles": "[H][B]1234[H][B]115([H])[B]678([H])[H][B]669([H])[H][B]66%10([H])[B]22([H])([H]3)[B]411([H])[B]573([H])[B]896([H])[B]%10213[H]"}, {"compound_id": 3201648, "pref_name": "PHENOL, 3-METHYL-4-NITRO-, PHOSPHATE (3:1) (ESTER)", "inchikey": "SNIKDGGXGSYRMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N3O10P/c1-13-10-16(4-7-19(13)22(25)26)32-35(31,33-17-5-8-20(23(27)28)14(2)11-17)34-18-6-9-21(24(29)30)15(3)12-18/h4-12H,1-3H3", "smiles": "Cc1cc(OP(=O)(Oc2ccc(c(C)c2)[N+](=O)[O-])Oc2ccc(c(C)c2)[N+](=O)[O-])ccc1[N+](=O)[O-]"}, {"compound_id": 3254629, "pref_name": "(E)-2-PROPYLHEPT-2-ENAL", "inchikey": "GADNZGQWPNTMCH-CSKARUKUSA-N", "inchi": "InChI=1/C10H18O/c1-3-5-6-8-10(9-11)7-4-2/h8-9H,3-7H2,1-2H3", "smiles": "CCCCC=C(/CCC)C=O"}, {"compound_id": 3203100, "pref_name": "2-OXETANONE, 3-EICOSYL-4-HENEICOSYLIDENE-", "inchikey": "GMQSKWLTTMNPAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42(44(45)46-43)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCC=C1OC(=O)C1CCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3204921, "pref_name": "1-S-[3-HYDROXY-N-(SULFOOXY)PENT-4-ENIMIDOYL]-1-THIOHEXOPYRANOSE (PROGOITRIN)", "inchikey": "MYHSVHWQEVDFQT-ILPXZUKPSA-N", "inchi": "InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6+,8+,9-,10+,11-/m0/s1", "smiles": "C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O"}, {"compound_id": 3455720, "pref_name": "N-(4-CHLORO-2-METHYL-6-(2-METHYL-1-(S-METHYLSULFONIMIDOYL)PROPAN-2-YLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(2,2,2-TRIFLUOROETHOXY)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "SMLISCSLTOAOSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25Cl2F3N6O4S/c1-13-8-14(25)9-15(21(36)33-23(2,3)12-40(4,30)38)19(13)32-22(37)17-10-18(39-11-24(27,28)29)34-35(17)20-16(26)6-5-7-31-20/h5-10,30H,11-12H2,1-4H3,(H,32,37)(H,33,36)", "smiles": "Cc1cc(Cl)cc(C(=O)NC(C)(C)CS(=N)(=O)C)c1NC(=O)c2cc(OCC(F)(F)F)nn2c3ncccc3Cl"}, {"compound_id": 3236459, "pref_name": "OXIRANEMETHANOL, POLYMER WITH NONYLPHENOL", "inchikey": "MUFXXMQTWRJKIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O.C3H6O2/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;4-1-3-2-5-3/h9-10,12-13,16H,2-8,11H2,1H3;3-4H,1-2H2", "smiles": "OCC1CO1.CCCCCCCCCC1=CC=CC=C1O"}, {"compound_id": 3449337, "pref_name": "DECAHYDRO-2-NAPHTHYL GALLATE", "inchikey": "RBMHZXMJHZIXSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22O5/c18-14-8-12(9-15(19)16(14)20)17(21)22-13-6-5-10-3-1-2-4-11(10)7-13/h8-11,13,18-20H,1-7H2", "smiles": "Oc1cc(cc(O)c1O)C(=O)OC2CCC3CCCCC3C2"}, {"compound_id": 3427469, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-15-{[(2R,3S)-3-(4-FLUOROPHENYL)-2-HYDROXY-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "FEAWFVLPLSRVKF-MZXODVADSA-N", "inchi": "InChI=1S/C47H50FNO14/c1-24-31(61-43(57)36(53)35(27-17-19-30(48)20-18-27)49-41(55)28-13-9-7-10-14-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,49,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccc(F)cc7)C(=C1C5(C)C)C"}, {"compound_id": 3250806, "pref_name": "3,6,9,12,15-PENTAOXANONACOSAN-1-OL", "inchikey": "KXGOCXPKKMVOSB-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2321177, "pref_name": "MIV-818", "inchikey": "JBYKMODFCUCTGY-LLSQRQBFSA-N", "inchi": "InChI=1S/C22H30BrN4O8P/c1-4-5-14(2)33-21(28)15(3)26-36(30,35-17-8-6-16(23)7-9-17)32-13-20-31-12-19(34-20)27-11-10-18(24)25-22(27)29/h6-11,14-15,19-20H,4-5,12-13H2,1-3H3,(H,26,30)(H2,24,25,29)/t14-,15-,19-,20-,36-/m0/s1", "smiles": "CCC[C@H](C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1)Oc1ccc(Br)cc1"}, {"compound_id": 3432553, "pref_name": "SID24809356 ", "inchikey": "IKCBGWDWSMMEIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O2S/c1-9-4-5-13(22-9)14-10(8-18)16(19)21-12-7-17(2,3)6-11(20)15(12)14/h4-5,14H,6-7,19H2,1-3H3", "smiles": "Cc1ccc(s1)C2C(=C(N)OC3=C2C(=O)CC(C)(C)C3)C#N"}, {"compound_id": 3245899, "pref_name": "(1-HEXYL-5-PHENYL-1H-PYRROL-3-YL)(NAPHTHALEN-1-YL)METHANONE", "inchikey": "FRMYAMAGHYHNKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27NO/c1-2-3-4-10-18-28-20-23(19-26(28)22-13-6-5-7-14-22)27(29)25-17-11-15-21-12-8-9-16-24(21)25/h5-9,11-17,19-20H,2-4,10,18H2,1H3", "smiles": 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{"compound_id": 3240895, "pref_name": "3-(HYDROXYMETHYL)HEPTAN-2-ONE", "inchikey": "MHOXVRWQBOAOAU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3", "smiles": "O=C(C)C(CO)CCCC"}, {"compound_id": 3448542, "pref_name": "3,4-DIMETHYL-1-PENTYL-1H-PYRROLE-2,5-DIONE", "inchikey": "RLTWDVOCJCCGCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-4-5-6-7-12-10(13)8(2)9(3)11(12)14/h4-7H2,1-3H3", "smiles": "CCCCCN1C(=O)C(=C(C)C1=O)C"}, {"compound_id": 3232681, "pref_name": "1H,3H-NAPHTHO[1,8-CD]PYRAN-6-SULFONIC ACID, 1,3-DIOXO-", "inchikey": "HOMQUHGCYPKWEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6O6S/c13-11-7-3-1-2-6-9(19(15,16)17)5-4-8(10(6)7)12(14)18-11/h1-5H,(H,15,16,17)", "smiles": "OS(=O)(=O)c1ccc2C(=O)OC(=O)c3c2c1ccc3"}, {"compound_id": 3195403, "pref_name": "2,4-DICHLORO-3-NITROTOLUENE", "inchikey": "JPGMJOAPBGZPKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO2/c1-4-2-3-5(8)7(6(4)9)10(11)12/h2-3H,1H3", "smiles": "Cc1ccc(Cl)c(c1Cl)[N+](=O)[O-]"}, {"compound_id": 3227259, "pref_name": "C14 ALCOHOL, PREDOMINATELY LINEAR 23 EO", "inchikey": "CCZKLGRRQHLBRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C60H122O24/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-62-17-19-64-21-23-66-25-27-68-29-31-70-33-35-72-37-39-74-41-43-76-45-47-78-49-51-80-53-55-82-57-59-84-60-58-83-56-54-81-52-50-79-48-46-77-44-42-75-40-38-73-36-34-71-32-30-69-28-26-67-24-22-65-20-18-63-16-14-61/h61H,2-60H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3442697, "pref_name": "N,1-DIMETHYL-N-[(E,2S)-3-METHYL-2-[2-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)ETHYL]PENT-3-ENYL]IMIDAZOLE-4-SULFONAMIDE", "inchikey": "PUBVOKHPVKINPE-ITJXPDJXSA-N", "inchi": "InChI=1S/C25H36N4O3S2/c1-5-20(2)21(16-28(4)34(31,32)24-17-27(3)19-26-24)10-13-29-14-11-25(12-15-29)18-33(30)23-9-7-6-8-22(23)25/h5-9,17,19,21H,10-16,18H2,1-4H3/b20-5+/t21-,33?/m1/s1", "smiles": "C\\C=C(/C)\\[C@H](CCN1CCC2(CC1)CS(=O)c3ccccc23)CN(C)S(=O)(=O)c4cn(C)cn4"}, {"compound_id": 3253967, "pref_name": "AZETIRELIN", "inchikey": "WBGUMUGCONUXFK-DCAQKATOSA-N", "inchi": "InChI=1S/C15H20N6O4/c16-13(23)11-2-1-3-21(11)15(25)10(4-8-6-17-7-18-8)20-14(24)9-5-12(22)19-9/h6-7,9-11H,1-5H2,(H2,16,23)(H,17,18)(H,19,22)(H,20,24)/t9-,10-,11-/m0/s1", "smiles": "NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@@H]3CC(=O)N3"}, {"compound_id": 3208034, "pref_name": "4-{2-HYDROXY-3-[(PROPAN-2-YL)AMINO]PROPOXY}BENZOIC ACID", "inchikey": "WONQRVASZHJNFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO4/c1-9(2)14-7-11(15)8-18-12-5-3-10(4-6-12)13(16)17/h3-6,9,11,14-15H,7-8H2,1-2H3,(H,16,17)", "smiles": "CC(C)NCC(O)COc1ccc(cc1)C(O)=O"}, {"compound_id": 3225531, "pref_name": "1-UNDECYNE", "inchikey": "YVSFLVNWJIEJRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h1H,4-11H2,2H3", "smiles": "CCCCCCCCCC#C"}, {"compound_id": 3431870, "pref_name": "OLIGOMYCIN", "inchikey": "MNULEGDCPYONBU-AWJDAWNUSA-N", "inchi": "InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1", "smiles": "CC[C@@H]1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)\\C=C\\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\\C=C\\C=C\\1)[C@@H]2C"}, {"compound_id": 3211472, "pref_name": "BENZENE, 1-BUTOXY-4-METHYL-", "inchikey": "AGARRLZBNOJWLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-3-4-9-12-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3", "smiles": "CCCCOc1ccc(C)cc1"}, {"compound_id": 3427445, "pref_name": "1,1,1-TRIFLUORO-3-{[3-(3-FLUORO-PHENOXY)-PHENYL]-[3-(1,1,2,2-TETRAFLUORO-ETHOXY)-BENZYL]-AMINO}-PROPAN-2-OL ", "inchikey": "OLUWBAQDFCJJLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19F8NO3/c25-16-5-2-7-18(11-16)35-19-8-3-6-17(12-19)33(14-21(34)23(28,29)30)13-15-4-1-9-20(10-15)36-24(31,32)22(26)27/h1-12,21-22,34H,13-14H2", "smiles": "OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3cccc(F)c3)c2)C(F)(F)F"}, {"compound_id": 3247195, "pref_name": "2,5-DIMETHYLHEPTAN-1-OL", "inchikey": "ZEIZTVAKJXMCSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-4-8(2)5-6-9(3)7-10/h8-10H,4-7H2,1-3H3", "smiles": "OCC(C)CCC(C)CC"}, {"compound_id": 3212757, "pref_name": "AM-679", "inchikey": "GAJBHYUAJOTAEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20INO/c1-2-3-8-13-22-14-17(15-9-5-7-12-19(15)22)20(23)16-10-4-6-11-18(16)21/h4-7,9-12,14H,2-3,8,13H2,1H3", "smiles": "CCCCCn1cc(C(=O)c2ccccc2I)c2ccccc12"}, {"compound_id": 3258350, "pref_name": "(E)-2-NONENAL", "inchikey": "BSAIUMLZVGUGKX-BQYQJAHWSA-N", "inchi": "InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+", "smiles": "CCCCCCC=CC=O"}, {"compound_id": 3253910, "pref_name": "ISONICOTINIC ACID", "inchikey": "TWBYWOBDOCUKOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)", "smiles": "OC(=O)c1ccncc1"}, {"compound_id": 3231433, "pref_name": "GUACETISAL", "inchikey": "HSJFYRYGGKLQBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3", "smiles": "COc1ccccc1OC(=O)c1c(OC(=O)C)cccc1"}, {"compound_id": 3198239, "pref_name": "ALPHA-2,6-TRICHLOROTOLUENE", "inchikey": "LBOBESSDSGODDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2", "smiles": "ClCc1c(Cl)cccc1Cl"}, {"compound_id": 3197775, "pref_name": "SODIUM TIMERFONATE", "inchikey": "LUKFIMQJXRYJNK-UHFFFAOYSA-L", "inchi": "InChI=1/C6H6O3S2.C2H5.Hg.Na/c7-11(8,9)6-3-1-5(10)2-4-6;1-2;;/h1-4,10H,(H,7,8,9);1H2,2H3;;/q;;2*+1/p-2/rC8H10HgO3S2.Na/c1-2-9-13-7-3-5-8(6-4-7)14(10,11)12;/h3-6H,2H2,1H3,(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].CC[Hg]Sc1ccc(cc1)S(=O)(=O)[O-]"}, {"compound_id": 2124259, "pref_name": "IMIPRAMINE PAMOATE", "inchikey": "BPQZYOJIXDMZSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O6.2C19H24N2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*3-6,8-11H,7,12-15H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2CCc2ccccc21.CN(C)CCCN1c2ccccc2CCc2ccccc21.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O"}, {"compound_id": 3430660, "pref_name": "7-(2-(METHOXYIMINO)-2-(4-METHOXYPHENYL)ETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "FBRWVMFXRJICDQ-ROMGYVFFSA-N", "inchi": "InChI=1S/C25H21NO5/c1-28-19-10-8-17(9-11-19)22(26-29-2)16-30-20-12-13-21-23(27)15-24(31-25(21)14-20)18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/b26-22-", "smiles": "CO\\N=C(\\COc1ccc2C(=O)C=C(Oc2c1)c3ccccc3)/c4ccc(OC)cc4"}, {"compound_id": 2128284, "pref_name": "STRONTIUM CHLORIDE", "inchikey": "AHBGXTDRMVNFER-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Sr/h2*1H;/q;;+2/p-2", "smiles": "[Cl-].[Cl-].[Sr+2]"}, {"compound_id": 3433267, "pref_name": "2-ETHOXYETHYL 3-((6-BROMOPYRIDIN-3-YL)METHYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "PANOQBRBVWKVKK-PEZBUJJGSA-N", "inchi": "InChI=1S/C17H22BrN3O3/c1-4-23-7-8-24-17(22)14(9-19)16(12(2)3)21-11-13-5-6-15(18)20-10-13/h5-6,10,12,21H,4,7-8,11H2,1-3H3/b16-14-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(Br)nc1)\\C(C)C)\\C#N"}, {"compound_id": 3457935, "pref_name": "2-(5-METHYL-3-OXO-2-(4-OXO-4H-PYRIDO[2,3,4-KL]ACRIDIN-6-YL)HEX-4-ENYLAMINO)ACETALDEHYDE", "inchikey": "NTXMWMRNTPFFJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3O3/c1-14(2)11-20(29)18(13-25-9-10-28)17-12-21(30)24-22-16(7-8-26-24)15-5-3-4-6-19(15)27-23(17)22/h3-8,10-12,18,25H,9,13H2,1-2H3", "smiles": "CC(=CC(=O)C(CNCC=O)C1=CC(=O)c2nccc3c4ccccc4nc1c23)C"}, {"compound_id": 3257219, "pref_name": "TETRACHLOROCATECHOL", "inchikey": "RRBMVWQICIXSEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H", "smiles": "Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3446649, "pref_name": "2,2-DICHLORO-1-ETHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)CYCLOPROPANECARBOXAMIDE", "inchikey": "DXVXYQLNWFYVKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2F3N3OS/c1-2-7(3-8(7,10)11)4(18)15-6-17-16-5(19-6)9(12,13)14/h2-3H2,1H3,(H,15,17,18)", "smiles": "CCC1(CC1(Cl)Cl)C(=O)Nc2nnc(s2)C(F)(F)F"}, {"compound_id": 3242056, "pref_name": "/ 91384-85-9 1-NAPHTHYL-N , N-DIMETHYLCARBAMATE", "inchikey": "QNLGINLKNITHFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO2/c1-14(2)13(15)16-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3", "smiles": "CN(C)C(=O)Oc1cccc2ccccc12"}, {"compound_id": 3214565, "pref_name": "ISOOCTANESULFONAMIDE, HEPTADECAFLUORO-N-(2-HYDROXYETHYL)-N-METHYL-", "inchikey": "GWYDYLUBKYFIHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F17NO3S/c1-29(2-3-30)33(31,32)11(27,28)8(19,20)7(17,18)6(15,16)5(13,14)4(12,9(21,22)23)10(24,25)26/h30H,2-3H2,1H3", "smiles": "CN(CCO)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3444969, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[2-[4-[N-(6-CHLOROPYRIDAZINE-3-YLAMINO]SULFONYL]PHENYLAMINO]ETHYLPIPERAZINE", "inchikey": "DHCMUIWDDNKCSB-GDLZYMKVSA-N", "inchi": "InChI=1S/C29H30Cl2N6O2S/c30-24-8-6-23(7-9-24)29(22-4-2-1-3-5-22)37-20-18-36(19-21-37)17-16-32-25-10-12-26(13-11-25)40(38,39)35-28-15-14-27(31)33-34-28/h1-15,29,32H,16-21H2,(H,34,35)/t29-/m1/s1", "smiles": "Clc1ccc(cc1)[C@H](N2CCN(CCNc3ccc(cc3)S(=O)(=O)Nc4ccc(Cl)nn4)CC2)c5ccccc5"}, {"compound_id": 3248171, "pref_name": "5-(2-FURYL)-4,5-DIHYDRO-3-METHYL-1H-PYRAZOLE", "inchikey": "POVUPBQCSNLILG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N2O/c1-6-5-7(10-9-6)8-3-2-4-11-8/h2-4,7,10H,5H2,1H3", "smiles": "N=1NC(C=2OC=CC2)CC1C"}, {"compound_id": 3456991, "pref_name": "O,O'-DIMETHYL ALPHA-(4-BROMOPHENOXYACETOXY)-ALPHA-(THIEN-2-YL)-METHYLPHOSPHONATE", "inchikey": "BHUPQYSRNOCIDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16BrO6PS/c1-19-23(18,20-2)15(13-4-3-9-24-13)22-14(17)10-21-12-7-5-11(16)6-8-12/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Br)cc1)c2cccs2"}, {"compound_id": 3436703, "pref_name": "(2-(3-CHLOROPHENYL)ETHYLIDENE)HYDRAZINE", "inchikey": "ITRINSRSSSJHHU-VZUCSPMQSA-N", "inchi": "InChI=1S/C8H9ClN2/c9-8-3-1-2-7(6-8)4-5-11-10/h1-3,5-6H,4,10H2/b11-5+", "smiles": "N\\N=C\\Cc1cccc(Cl)c1"}, {"compound_id": 3233194, "pref_name": "SODIUM (Z)-5-METHOXY-2-(OCTADEC-9-ENYLAMINO)BENZENESULPHONATE", "inchikey": "ZVZOAVRMXIPVPL-GMFCBQQYSA-M", "inchi": "InChI=1/C25H43NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-24-20-19-23(30-2)22-25(24)31(27,28)29;/h10-11,19-20,22,26H,3-9,12-18,21H2,1-2H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(OC)=CC=C1NCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3237948, "pref_name": "TP_6178", "inchikey": "MVXVKVRJXKSIEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43O2P/c1-3-5-7-14-18-23(22,19-15-8-6-4-2)20-16-12-10-9-11-13-17-21/h21H,3-20H2,1-2H3", "smiles": "CCCCCCP(=O)(CCCCCC)CCCCCCCCO"}, {"compound_id": 3218263, "pref_name": "O-DESMETHYLMETHOXYPHENAMINE", "inchikey": "SAHBITMBCTXQOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11-2)7-9-5-3-4-6-10(9)12/h3-6,8,11-12H,7H2,1-2H3", "smiles": "CC(Cc1ccccc1O)NC"}, {"compound_id": 3193505, "pref_name": "1-AMINO-2-BROMO-4-(3-CHLOROANILINO)ANTHRAQUINONE", "inchikey": "MHCBWGDHCLKTPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12BrClN2O2/c21-14-9-15(24-11-5-3-4-10(22)8-11)16-17(18(14)23)20(26)13-7-2-1-6-12(13)19(16)25/h1-9,24H,23H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2cc(Cl)ccc2)cc1Br"}, {"compound_id": 3197339, "pref_name": "5-ETHYL-5-METHYL-1H,3H,5H-PYRIMIDIN-2,4,6-TRIONE", "inchikey": "RCFRTWDBBMGLGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O3/c1-3-7(2)4(10)8-6(12)9-5(7)11/h3H2,1-2H3,(H2,8,9,10,11,12)", "smiles": "CCC1(C)C(=O)NC(=O)NC1=O"}, {"compound_id": 3237715, "pref_name": "TRICLODAZOL", "inchikey": "UXTUMHQBXBTZOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl3N2O2/c18-17(19,20)15(24)22-11-21-16(14(22)23,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,21,24H,11H2", "smiles": "OC(N1CNC(C1=O)(c2ccccc2)c3ccccc3)C(Cl)(Cl)Cl"}, {"compound_id": 3206554, "pref_name": "METHYL 3-(DICHLOROMETHYLSILYL)-2-METHYLPROPIONATE", "inchikey": "SKKYDEPISCENHR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12Cl2O2Si/c1-5(6(9)10-2)4-11(3,7)8/h5H,4H2,1-3H3", "smiles": "O=C(OC)C(C)C[Si](Cl)(Cl)C"}, {"compound_id": 3226671, "pref_name": "CARBAMOTHIOIC ACID, METHYL-, O-BUTYL ESTER", "inchikey": "DJFNWCMRLYVRNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NOS/c1-3-4-5-8-6(9)7-2/h3-5H2,1-2H3,(H,7,9)", "smiles": "CCCCOC(=S)NC"}, {"compound_id": 3259940, "pref_name": "1,2-DICHLORO-1-PROPENE", "inchikey": "PPKPKFIWDXDAGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Cl2/c1-3(5)2-4/h2H,1H3", "smiles": "CC(Cl)=CCl"}, {"compound_id": 3430918, "pref_name": "(E)-3-(3,5-DIMETHOXYPHENYL)-N-(4-PHENYLTHIAZOL-2-YL)ACRYLAMIDE ", "inchikey": "BWBYUECOZPJPMH-CMDGGOBGSA-N", "inchi": "InChI=1S/C20H18N2O3S/c1-24-16-10-14(11-17(12-16)25-2)8-9-19(23)22-20-21-18(13-26-20)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,21,22,23)/b9-8+", "smiles": "COc1cc(OC)cc(\\C=C\\C(=O)Nc2nc(cs2)c3ccccc3)c1"}, {"compound_id": 2125293, "pref_name": "SPARFLOXACIN", "inchikey": "DZZWHBIBMUVIIW-DTORHVGOSA-N", "inchi": "InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+", "smiles": "C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1"}, {"compound_id": 3258619, "pref_name": "ACETIC ACID, TRICHLORO-, ETHYL ESTER", "inchikey": "SJMLNDPIJZBEKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3", "smiles": "CCOC(=O)C(Cl)(Cl)Cl"}, {"compound_id": 3212007, "pref_name": "CHOLEST-5-EN-3\u00df-YL HEXANOATE", "inchikey": "FPBODWXATDKICU-FLFWOSPYSA-N", "inchi": "InChI=1/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCC"}, {"compound_id": 3227156, "pref_name": "NEOODOROBIOSIDE", "inchikey": "NBMKMJSSZYZNRL-PJYLQJJWSA-N", "smiles": "C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC)O"}, {"compound_id": 3258548, "pref_name": "5,6-DICHLORO-1,2-DIHYDROACENAPHTHYLENE", "inchikey": "QQTNONSQLWTQPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2/c13-9-5-3-7-1-2-8-4-6-10(14)12(9)11(7)8/h3-6H,1-2H2", "smiles": "Clc1ccc2CCc3c2c1c(Cl)cc3"}, {"compound_id": 3436704, "pref_name": "(2-(3-FLUOROPHENYL)ETHYLIDENE)HYDRAZINE", "inchikey": "BAQZMWPYKNDPLR-VZUCSPMQSA-N", "inchi": "InChI=1S/C8H9FN2/c9-8-3-1-2-7(6-8)4-5-11-10/h1-3,5-6H,4,10H2/b11-5+", "smiles": "N\\N=C\\Cc1cccc(F)c1"}, {"compound_id": 3427953, "pref_name": "N-HYDROXY-9-OXO-9-PHENYLNONANAMIDE ", "inchikey": "ZCJNQRRQDXSGEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO3/c17-14(13-9-5-4-6-10-13)11-7-2-1-3-8-12-15(18)16-19/h4-6,9-10,19H,1-3,7-8,11-12H2,(H,16,18)", "smiles": "ONC(=O)CCCCCCCC(=O)c1ccccc1"}, {"compound_id": 3249981, "pref_name": "ELOPIPRAZOLE", "inchikey": "PGNHBJGIQAEIHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22FN3O/c24-19-6-4-17(5-7-19)21-9-8-20(25-21)16-26-11-13-27(14-12-26)22-3-1-2-18-10-15-28-23(18)22/h1-10,15,25H,11-14,16H2", "smiles": "Fc1ccc(cc1)c2[nH]c(CN3CCN(CC3)c4cccc5ccoc45)cc2"}, {"compound_id": 3438298, "pref_name": "7-CHLORO-2-PHENYL-3-(1-PHENYLETHYLIDENEAMINO)QUINAZOLIN-4(3H)-ONE", "inchikey": "JMTNWYPRDUKJMX-MFKUBSTISA-N", "inchi": "InChI=1S/C22H16ClN3O/c1-15(16-8-4-2-5-9-16)25-26-21(17-10-6-3-7-11-17)24-20-14-18(23)12-13-19(20)22(26)27/h2-14H,1H3/b25-15+", "smiles": "C\\C(=N/N1C(=O)c2ccc(Cl)cc2N=C1c3ccccc3)\\c4ccccc4"}, {"compound_id": 3230579, "pref_name": "P-TOLYLACETONITRILE", "inchikey": "RNHKXHKUKJXLAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6H2,1H3", "smiles": "Cc1ccc(CC#N)cc1"}, {"compound_id": 3242151, "pref_name": "ETHYL 2,3-DIHYDRO-2-(3-HYDROXY-2-QUINOLYL)-1,3-DIOXO-1H-INDENE-5-CARBOXYLATE", "inchikey": "DYCJYXMVABIVOY-UHFFFAOYSA-N", "inchi": "InChI=1/C21H15NO5/c1-2-27-21(26)12-7-8-13-14(9-12)20(25)17(19(13)24)18-16(23)10-11-5-3-4-6-15(11)22-18/h3-10,17,23H,2H2,1H3", "smiles": "O=C(OCC)C1=CC=C2C(=O)C(C(=O)C2=C1)C3=NC=4C=CC=CC4C=C3O"}, {"compound_id": 3449613, "pref_name": "(R)-6-CHLORO-N2,N2-DIISOPROPYL-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "HKLHDWRTLRCXJM-CYBMUJFWSA-N", "inchi": "InChI=1S/C17H24ClN5/c1-11(2)23(12(3)4)17-21-15(18)20-16(22-17)19-13(5)14-9-7-6-8-10-14/h6-13H,1-5H3,(H,19,20,21,22)/t13-/m1/s1", "smiles": "CC(C)N(C(C)C)c1nc(Cl)nc(N[C@H](C)c2ccccc2)n1"}, {"compound_id": 3453736, "pref_name": "2-[5-(4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL)-6-FLUOROBENZOTHIAZOL-2-YLTHIO]PROPANOIC ACID", "inchikey": "OAWQIZBRGAPTIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N4O3S2/c1-5(11(22)23)25-13-18-8-4-9(7(15)3-10(8)26-13)21-14(24)20(12(16)17)6(2)19-21/h3-5,12H,1-2H3,(H,22,23)", "smiles": "CC(Sc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2s1)C(=O)O"}, {"compound_id": 3438266, "pref_name": "4-CHLORO-8-METHYL-7-(2-METHYL-ALLYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE", "inchikey": "DZOXYTZSEWRNOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3S/c1-9(2)6-18-8-11-4-12(16)5-13-14(11)19(7-10(18)3)15(20)17-13/h4-5,10H,1,6-8H2,2-3H3,(H,17,20)", "smiles": "CC1CN2C(=S)Nc3cc(Cl)cc(CN1CC(=C)C)c23"}, {"compound_id": 3244952, "pref_name": "2-(2,6-DIMETHYLHEPTA-1,5-DIENYL)-4,4,6-TRIMETHYL-1,3-DIOXANE", "inchikey": "GBKILRGXNOCUTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O2/c1-12(2)8-7-9-13(3)10-15-17-14(4)11-16(5,6)18-15/h8,10,14-15H,7,9,11H2,1-6H3", "smiles": "O1C(OC(C)(C)CC1C)C=C(C)CCC=C(C)C"}, {"compound_id": 3436465, "pref_name": "2-{2-[4-(3-METHYLPHENYL)PIPERAZIN-1-YL]ETHOXY}BENZAMIDE", "inchikey": "SKPGLEVLOKBGNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O2/c1-16-5-4-6-17(15-16)23-11-9-22(10-12-23)13-14-25-19-8-3-2-7-18(19)20(21)24/h2-8,15H,9-14H2,1H3,(H2,21,24)", "smiles": "Cc1cccc(c1)N2CCN(CCOc3ccccc3C(=O)N)CC2"}, {"compound_id": 3439508, "pref_name": "6-CHLORO-3-(3-CHLOROPHENYL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "UOKYQJRQRWGPCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12Cl2N2O/c21-14-7-4-8-16(11-14)24-19(13-5-2-1-3-6-13)23-18-10-9-15(22)12-17(18)20(24)25/h1-12H", "smiles": "Clc1cccc(c1)N2C(=O)c3cc(Cl)ccc3N=C2c4ccccc4"}, {"compound_id": 3437988, "pref_name": "5-(5-CHLORO-3-METHYL-1-PHENYLPYRAZOL-4-YL)METHYLENE-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "SHKOMTRLORIFGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2O4/c1-10-12(9-13-15(21)23-17(2,3)24-16(13)22)14(18)20(19-10)11-7-5-4-6-8-11/h4-9H,1-3H3", "smiles": "Cc1nn(c(Cl)c1C=C2C(=O)OC(C)(C)OC2=O)c3ccccc3"}, {"compound_id": 3433770, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-MESITYLDIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)THIAZOLE", "inchikey": "BHMJZYIVETYQCS-DYUKIBRESA-N", "inchi": "InChI=1S/C17H19ClN6O2S/c1-10-6-11(2)14(12(3)7-10)21-22-16(24(25)26)15-19-4-5-23(15)9-13-8-20-17(18)27-13/h6-8,19H,4-5,9H2,1-3H3/b16-15+,22-21+", "smiles": "Cc1cc(C)c(N=N\\C(=C/2\\NCCN2Cc3cnc(Cl)s3)\\[N+](=O)[O-])c(C)c1"}, {"compound_id": 3215154, "pref_name": "2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 5-[2-(1-ETHYLNAPHTHO[1,2-D]THIAZOL-2(1H)-YLIDENE)-1-METHYLETHYLIDENE]-1,3-BIS(2-METHOXYETHYL)-", "inchikey": "HLWYHLPFIFQUDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O5S/c1-5-27-21(35-20-11-10-18-8-6-7-9-19(18)23(20)27)16-17(2)22-24(30)28(12-14-33-3)26(32)29(25(22)31)13-15-34-4/h6-11,16H,5,12-15H2,1-4H3/b21-16+", "smiles": "CCn1/c(=CC(=C2C(=O)N(CCOC)C(=O)N(CCOC)C2=O)C)/sc2ccc3ccccc3c12"}, {"compound_id": 3458353, "pref_name": "4-[3-(4-CHLOROPHENYL)-6-METHYL-4-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "DRBNTSXTZWPQRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClF3N4O2S/c1-11-10-16(20(22,23)24)17-18(12-2-4-13(21)5-3-12)27-28(19(17)26-11)14-6-8-15(9-7-14)31(25,29)30/h2-10H,1H3,(H2,25,29,30)", "smiles": "Cc1cc(c2c(nn(c3ccc(cc3)S(=O)(=O)N)c2n1)c4ccc(Cl)cc4)C(F)(F)F"}, {"compound_id": 3451552, "pref_name": "3-(3,4-DIHYDROXYPHENYL)-3-(4-ISOPROPYL-3-NITROPHENYL)PHTHALIDE", "inchikey": "KIBKPVWXNYZJPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO6/c1-13(2)16-9-7-14(11-19(16)24(28)29)23(15-8-10-20(25)21(26)12-15)18-6-4-3-5-17(18)22(27)30-23/h3-13,25-26H,1-2H3", "smiles": "CC(C)c1ccc(cc1[N+](=O)[O-])C2(OC(=O)c3ccccc23)c4ccc(O)c(O)c4"}, {"compound_id": 2125361, "pref_name": "TASIMELTEON", "inchikey": "PTOIAAWZLUQTIO-GXFFZTMASA-N", "inchi": "InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1", "smiles": "CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2"}, {"compound_id": 3457555, "pref_name": "N1,N4-BIS(4-CHLOROPHENYL)-N1,N4-BIS(4-METHYLBENZYL)FUMARAMIDE", "inchikey": "YJDSSOYNXARFJZ-FMQUCBEESA-N", "inchi": "InChI=1S/C32H28Cl2N2O2/c1-23-3-7-25(8-4-23)21-35(29-15-11-27(33)12-16-29)31(37)19-20-32(38)36(30-17-13-28(34)14-18-30)22-26-9-5-24(2)6-10-26/h3-20H,21-22H2,1-2H3/b20-19+", "smiles": "Cc1ccc(CN(C(=O)\\C=C\\C(=O)N(Cc2ccc(C)cc2)c3ccc(Cl)cc3)c4ccc(Cl)cc4)cc1"}, {"compound_id": 3218273, "pref_name": "DECANAL, 2-METHYLENE-", "inchikey": "JXBPQQPESPAUPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-3-4-5-6-7-8-9-11(2)10-12/h10H,2-9H2,1H3", "smiles": "CCCCCCCCC(=C)C=O"}, {"compound_id": 3438779, "pref_name": "DIMETHYL 4-[4-(2-METHOXY-2-OXOETHOXY)PHENYL]-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DI-CARBOXYLATE", "inchikey": "RPHRGOVQNBWOQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO7/c1-11-16(19(23)26-4)18(17(12(2)21-11)20(24)27-5)13-6-8-14(9-7-13)28-10-15(22)25-3/h6-9,18,21H,10H2,1-5H3", "smiles": "COC(=O)COc1ccc(cc1)C2C(=C(C)NC(=C2C(=O)OC)C)C(=O)OC"}, {"compound_id": 3434235, "pref_name": "2-(2-BROMOPHENYL)-5-(METHYLSULFONYL)-1,3,4-OXADIAZOLE ", "inchikey": "BXGUSEHAOHEYBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7BrN2O3S/c1-16(13,14)9-12-11-8(15-9)6-4-2-3-5-7(6)10/h2-5H,1H3", "smiles": "CS(=O)(=O)c1oc(nn1)c2ccccc2Br"}, {"compound_id": 2123204, "pref_name": "BINIMETINIB", "inchikey": "ACWZRVQXLIRSDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)", "smiles": "Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21"}, {"compound_id": 3234579, "pref_name": "OXADIARGYL", "inchikey": "DVOODWOZJVJKQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3", "smiles": "CC(C)(C)c1nn(-c2cc(OCC#C)c(Cl)cc2Cl)c(=O)o1"}, {"compound_id": 3207891, "pref_name": "(Z)-9-(1-ETHOXYETHOXY)NON-3-ENE", "inchikey": "WXLNULLOJQRELU-SREVYHEPSA-N", "inchi": "InChI=1/C13H26O2/c1-4-6-7-8-9-10-11-12-15-13(3)14-5-2/h6-7,13H,4-5,8-12H2,1-3H3", "smiles": "O(CC)C(OCCCCCC=CCC)C"}, {"compound_id": 3256314, "pref_name": "BUTYRONITRILE, 1-(HEXAHYDRO-1H-AZEPIN-1-YL)-", "inchikey": "OQPSAQBHEQYYMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2/c11-7-3-6-10-12-8-4-1-2-5-9-12/h1-6,8-10H2", "smiles": "N#CCCCN1CCCCCC1"}, {"compound_id": 3250794, "pref_name": "BUTYL 2-BROMOPROPIONATE", "inchikey": "INMAEXGIVZJYIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13BrO2/c1-3-4-5-10-7(9)6(2)8/h6H,3-5H2,1-2H3", "smiles": "O=C(OCCCC)C(Br)C"}, {"compound_id": 3457310, "pref_name": "6-METHYL-1,1-DIOXO-2,3-DIHYDRO-1H-1LAMBDA*6*-IMIDAZO[2,1-B]THIAZOLE-5-CARBOXYLIC ACID PYRIDIN-2-YLAMIDE", "inchikey": "ATAVNYMORCRVJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4O3S/c1-8-10(11(17)15-9-4-2-3-5-13-9)16-6-7-20(18,19)12(16)14-8/h2-5H,6-7H2,1H3,(H,13,15,17)", "smiles": "Cc1nc2n(CCS2(=O)=O)c1C(=O)Nc3ccccn3"}, {"compound_id": 3204957, "pref_name": "1-BENZYL-4-PIPERIDONE OXIME", "inchikey": "VIMRHNNRKUWOIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O/c15-13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,15H,6-10H2", "smiles": "ON=C1CCN(Cc2ccccc2)CC1"}, {"compound_id": 3210318, "pref_name": "N-(3-AMINOPROPYL)OCTANAMIDE", "inchikey": "AZGZCTUTODQNFW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24N2O/c1-2-3-4-5-6-8-11(14)13-10-7-9-12/h2-10,12H2,1H3,(H,13,14)", "smiles": "O=C(NCCCN)CCCCCCC"}, {"compound_id": 3221411, "pref_name": "PROPANENITRILE, 3-[[4-[(4,6-DIBROMO-2-BENZOTHIAZOLYL)AZO]PHENYL]ETHYLAMINO]-", "inchikey": "QAGFZRDAAOJOTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Br2N5S/c19-13-10-15(20)17-16(11-13)26-18(23-17)25-24-14-4-2-12(3-5-14)6-9-22-8-1-7-21/h2-5,10-11,22H,1,6,8-9H2/b25-24+", "smiles": "Brc1cc(Br)c2nc(sc2c1)N=Nc1ccc(CCNCCC#N)cc1"}, {"compound_id": 3442368, "pref_name": "O,O-DIMETHYL(4-FLUOROPHENOXYACETOXY)(THIEN-2-YL)METHYLPHOSPHONATE", "inchikey": "CXEMRKSMYCZKCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16FO6PS/c1-19-23(18,20-2)15(13-4-3-9-24-13)22-14(17)10-21-12-7-5-11(16)6-8-12/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)cc1)c2cccs2"}, {"compound_id": 3258168, "pref_name": "DIBROMOACETONITRILE", "inchikey": "NDSBDLSWTGLNQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HBr2N/c3-2(4)1-5/h2H", "smiles": "BrC(Br)C#N"}, {"compound_id": 3223264, "pref_name": "BENZOIC ACID, 4-(PHENYLAZO)-", "inchikey": "CSPTZWQFHBVOLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O2/c16-13(17)10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,(H,16,17)/b15-14+", "smiles": "OC(=O)c1ccc(cc1)N=Nc1ccccc1"}, {"compound_id": 3460916, "pref_name": "1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-3,4-DIHYDROISOQUINOLINE", "inchikey": "UCJDFFOXXPPGLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12H,7-9H2,1-4H3", "smiles": "COc1ccc(CC2=NCCc3cc(OC)c(OC)cc23)cc1OC"}, {"compound_id": 3248473, "pref_name": "3-[(2-HYDROXYDODECYL)OXY]PROPANE-1,2-DIOL", "inchikey": "MDKHJHZILQCOTC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32O4/c1-2-3-4-5-6-7-8-9-10-14(17)12-19-13-15(18)11-16/h14-18H,2-13H2,1H3", "smiles": "OCC(O)COCC(O)CCCCCCCCCC"}, {"compound_id": 3206752, "pref_name": "(S)-4-(2-METHYLBUTYL)PHENYL 4'-OCTYL[1,1'-BIPHENYL]-4-CARBOXYLATE", "inchikey": "YNJUMESZHDXQSZ-VWLOTQADSA-N", "inchi": "InChI=1/C32H40O2/c1-4-6-7-8-9-10-11-26-12-16-28(17-13-26)29-18-20-30(21-19-29)32(33)34-31-22-14-27(15-23-31)24-25(3)5-2/h12-23,25H,4-11,24H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)CC(C)CC)C=2C=CC(=CC2)C3=CC=C(C=C3)CCCCCCCC"}, {"compound_id": 3202100, "pref_name": "PIPROFUROL", "inchikey": "LIAPJIQUUKLLDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H33NO6/c1-30-23-20-12-16-32-24(20)26(31-2)25(33-17-15-27-13-4-3-5-14-27)22(23)21(29)11-8-18-6-9-19(28)10-7-18/h6-7,9-10,12,16,21,28-29H,3-5,8,11,13-15,17H2,1-2H3", "smiles": "OC1=CC=C(C=C1)CCC(O)C=2C(OC)=C3C=COC3=C(OC)C2OCCN4CCCCC4"}, {"compound_id": 3428479, "pref_name": "DIHYDROCINNAMALDEHYDE", "inchikey": "YGCZTXZTJXYWCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2", "smiles": "O=CCCc1ccccc1"}, {"compound_id": 3247764, "pref_name": "ETHYL 2-(1,3-DIETHYLTETRAHYDRO-4,6-DIOXO-2-THIOXO-(2H)-PYRIMIDIN-5-YLIDENE)-2,3-DIHYDRO-3,4-DIMETHYLTHIAZOLE-5-CARBOXYLATE", "inchikey": "YTTIJYIEPFKITG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O4S2/c1-6-18-12(20)10(13(21)19(7-2)16(18)24)14-17(5)9(4)11(25-14)15(22)23-8-3/h6-8H2,1-5H3", "smiles": "CCOC(=O)c1c(C)n(C)c(=C2C(=O)N(CC)C(=S)N(CC)C2=O)s1"}, {"compound_id": 3233681, "pref_name": "POBILUKAST", "inchikey": "PZIFPMYXXCAOCC-JWQCQUIFSA-N", "inchi": "InChI=1S/C26H34O5S/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31)/t24-,25-/m1/s1", "smiles": "O[C@H]([C@H](SCCC(O)=O)c1ccccc1CCCCCCCCc2ccccc2)C(O)=O"}, {"compound_id": 3243982, "pref_name": "1-(5-METHYL-2-FURANYL)-1,2-PROPANEDIONE", "inchikey": "CSILYJHAPLAXTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-5-3-4-7(11-5)8(10)6(2)9/h3-4H,1-2H3", "smiles": "CC(=O)C(=O)c1ccc(C)o1"}, {"compound_id": 3201984, "pref_name": "4-(ETHYLAMINO)-N,N-DIMETHYLBUTYRAMIDE", "inchikey": "OOZJYBSMVRCXHM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18N2O/c1-4-9-7-5-6-8(11)10(2)3/h9H,4-7H2,1-3H3", "smiles": "O=C(N(C)C)CCCNCC"}, {"compound_id": 3223707, "pref_name": "DISODIUM 4-[(2,7-DIHYDRO-3-METHYL-2,7-DIOXO-3H-DIBENZ[F,IJ]ISOQUINOLIN-6-YL)AMINO]-BENZENE-1,3-DISULPHONATE", "inchikey": "NTWZVSRLUAOEKA-UHFFFAOYSA-L", "inchi": "InChI=1/C23H16N2O8S2.2Na/c1-25-18-9-8-17(24-16-7-6-12(34(28,29)30)10-19(16)35(31,32)33)22-21(18)15(11-20(25)26)13-4-2-3-5-14(13)23(22)27;;/h2-11,24H,1H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=C2C=3C=CC=CC3C(=O)C=4C(=CC=C(C24)N1C)NC5=CC=C(C=C5S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3235119, "pref_name": "OCTYL ISOTHIOCYANATE", "inchikey": "YEZHGQZHWKJPCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3", "smiles": "CCCCCCCCN=C=S"}, {"compound_id": 3244643, "pref_name": "3-HEXANONE", "inchikey": "PFCHFHIRKBAQGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3", "smiles": "CCCC(=O)CC"}, {"compound_id": 3215748, "pref_name": "ETHIRIMOL", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)", "smiles": "CCCCc1c(C)[nH]c(NCC)nc1=O"}, {"compound_id": 3204594, "pref_name": "2,2'-[(1-METHYLETHYLENE)BIS(OXYMETHYLENE)]BISOXIRANE", "inchikey": "HDPLHDGYGLENEI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O4/c1-7(11-4-9-6-13-9)2-10-3-8-5-12-8/h7-9H,2-6H2,1H3", "smiles": "O(CC(OCC1OC1)C)CC2OC2"}, {"compound_id": 3244453, "pref_name": "2-BROMO-3-METHOXYPYRIDINE", "inchikey": "PDOWLYNSFYZIQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6BrNO/c1-9-5-3-2-4-8-6(5)7/h2-4H,1H3", "smiles": "COc1cccnc1Br"}, {"compound_id": 3238237, "pref_name": "VINYL ISOBUTYRATE", "inchikey": "WNMORWGTPVWAIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h4-5H,1H2,2-3H3", "smiles": "CC(C)C(=O)OC=C"}, {"compound_id": 3259757, "pref_name": "3-CHLORO-P-TOLUONITRILE", "inchikey": "INEMHABDFCKBID-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3", "smiles": "Cc1ccc(cc1Cl)C#N"}, {"compound_id": 3431829, "pref_name": "UNDECANAL", "inchikey": "KMPQYAYAQWNLME-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3", "smiles": "CCCCCCCCCCC=O"}, {"compound_id": 2125616, "pref_name": "XYLOSE", "inchikey": "SRBFZHDQGSBBOR-IOVATXLUSA-N", "inchi": "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1", "smiles": "OC1OC[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3198617, "pref_name": "TRANS-1,3-DICHLOROPROPENE", "inchikey": "UOORRWUZONOOLO-OWOJBTEDSA-N", "inchi": "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+", "smiles": "ClC=CCCl"}, {"compound_id": 2124659, "pref_name": "METOPROLOL SUCCINATE", "inchikey": "RGHAZVBIOOEVQX-UHFFFAOYSA-N", "inchi": "InChI=1S/2C15H25NO3.C4H6O4/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O"}, {"compound_id": 3218057, "pref_name": "DIHYDROSAFROLE", "inchikey": "MYEIDJPOUKASEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3", "smiles": "CCCc1ccc2OCOc2c1"}, {"compound_id": 3219949, "pref_name": "(TETRAHYDROFURYL)METHYL PHENYLACETATE", "inchikey": "WFCXNQRMOLKRMG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O3/c14-13(9-11-5-2-1-3-6-11)16-10-12-7-4-8-15-12/h1-3,5-6,12H,4,7-10H2", "smiles": "O=C(OCC1OCCC1)CC=2C=CC=CC2"}, {"compound_id": 3199589, "pref_name": "P-(2-(3,4-DIHYDRO-7-METHOXY-4,4-DIMETHYL-1,3-DIOXO-2(1H)-ISOQUINOLYL)ETHYL)BENZENESULPHONAMIDE", "inchikey": "YJHGEYXLMLMFCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O5S/c1-20(2)17-9-6-14(27-3)12-16(17)18(23)22(19(20)24)11-10-13-4-7-15(8-5-13)28(21,25)26/h4-9,12H,10-11H2,1-3H3,(H2,21,25,26)", "smiles": "COc1ccc2c(c1)C(=O)N(CCc1ccc(cc1)S(N)(=O)=O)C(=O)C2(C)C"}, {"compound_id": 3427281, "pref_name": "4-((2-(HEXYLCARBAMOYL)HYDRAZONO)METHYL)-3-METHYL-1,2,5-OXADIAZOLE 2-OXIDE ", "inchikey": "BQJNWEKLEVKGKH-MDWZMJQESA-N", "inchi": "InChI=1S/C11H19N5O3/c1-3-4-5-6-7-12-11(17)14-13-8-10-9(2)16(18)19-15-10/h8H,3-7H2,1-2H3,(H2,12,14,17)/b13-8+", "smiles": "CCCCCCNC(=O)N\\N=C\\c1no[n+]([O-])c1C"}, {"compound_id": 3243899, "pref_name": "DIPHENYL-O-TOLYLPHOSPHINE", "inchikey": "MLBZLJCMHFCTQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17P/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18/h2-15H,1H3", "smiles": "Cc1c(cccc1)P(c1ccccc1)c1ccccc1"}, {"compound_id": 3441388, "pref_name": "1-ISOPENTOXY-2-PENTOXYBENZENE", "inchikey": "QUBXZKWNAYJIIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-4-5-8-12-17-15-9-6-7-10-16(15)18-13-11-14(2)3/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3", "smiles": "CCCCCOc1ccccc1OCCC(C)C"}, {"compound_id": 3260982, "pref_name": "6-BENZYL-1H-PURINE", "inchikey": "PVRBGBGMDLPYKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4/c1-2-4-9(5-3-1)6-10-11-12(15-7-13-10)16-8-14-11/h1-5,7-8H,6H2,(H,13,14,15,16)", "smiles": "C(c1ccccc1)c1ncnc2c1[nH]cn2"}, {"compound_id": 3236260, "pref_name": "TRANS-PERMETHRIN", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "inchi": "InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m1/s1", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1"}, {"compound_id": 3245218, "pref_name": "ETHANONE, 1-(3,4-DICHLOROPHENYL)-", "inchikey": "WBPAOUHWPONFEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3", "smiles": "CC(=O)c1cc(Cl)c(Cl)cc1"}, {"compound_id": 2125266, "pref_name": "SODIUM OXYBATE", "inchikey": "XYGBKMMCQDZQOZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H8O3.Na/c5-3-1-2-4(6)7;/h5H,1-3H2,(H,6,7);/q;+1/p-1", "smiles": "O=C([O-])CCCO.[Na+]"}, {"compound_id": 3247177, "pref_name": "4-CYCLOHEXYLOXYBENZOIC ACID", "inchikey": "OTPHEAKUEAICPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,14,15)", "smiles": "OC(=O)c1ccc(OC2CCCCC2)cc1"}, {"compound_id": 3261730, "pref_name": "DIETHYL (4-METHYLBENZYL)PHOSPHONATE", "inchikey": "QKGBKPZAXXBLJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3", "smiles": "CCOP(=O)(Cc1ccc(C)cc1)OCC"}, {"compound_id": 3448137, "pref_name": "6-CHLORO-3-ISOBUTYL-2-PROPOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "GYDFROYIBRWOAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21ClNO2PS/c1-4-7-17-19(20)16(9-11(2)3)10-12-8-13(15)5-6-14(12)18-19/h5-6,8,11H,4,7,9-10H2,1-3H3", "smiles": "CCCOP1(=S)Oc2ccc(Cl)cc2CN1CC(C)C"}, {"compound_id": 3261573, "pref_name": "DODECAFLUOROHEPTANOL", "inchikey": "BYKNGMLDSIEFFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F12O/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20/h2,20H,1H2", "smiles": "C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3453559, "pref_name": "N-(4-TERT-BUTYLBENZYL)-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "JMAHVZMTGCCYSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O/c1-12-10-15(20(5)19-12)16(21)18-11-13-6-8-14(9-7-13)17(2,3)4/h6-10H,11H2,1-5H3,(H,18,21)", "smiles": "Cc1cc(C(=O)NCc2ccc(cc2)C(C)(C)C)n(C)n1"}, {"compound_id": 3458129, "pref_name": "1-(3-AMINOBENZYL)-6-BENZYL-5-HYDROXY-4-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "JZUOZVFRPLKQLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O2/c27-22-13-7-12-21(16-22)18-29-24(17-20-10-5-2-6-11-20)25(30)23(28-26(29)31)15-14-19-8-3-1-4-9-19/h1-13,16,23-25,30H,14-15,17-18,27H2,(H,28,31)", "smiles": "Nc1cccc(CN2C(Cc3ccccc3)C(O)C(CCc4ccccc4)NC2=O)c1"}, {"compound_id": 3209579, "pref_name": "1,2,3,4,6,7-HEXACHLORODIBENZO-P-DIOXIN", "inchikey": "NLBQVWJHLWAFGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O2/c13-3-1-2-4-10(5(3)14)20-12-9(18)7(16)6(15)8(17)11(12)19-4/h1-2H", "smiles": "ClC1=CC=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC2=C1Cl"}, {"compound_id": 3198775, "pref_name": "SODIO-5,9-DIANILINO-7-PHENYL-4,10-DISULPHONATODIBENZO[A,J]PHENAZINIUM", "inchikey": "PNHPZALZJSSCDJ-UHFFFAOYSA-O", "inchi": "InChI=1S/C38H26N4O6S2/c43-49(44,45)33-20-10-18-27-35(33)29(39-24-12-4-1-5-13-24)22-31-37(27)41-38-28-19-11-21-34(50(46,47)48)36(28)30(40-25-14-6-2-7-15-25)23-32(38)42(31)26-16-8-3-9-17-26/h1-23H,(H3,39,40,43,44,45,46,47,48)/p+1", "smiles": "[Na+].[O-][S](=O)(=O)c1cccc2c3nc4c5cccc(c5c(Nc6ccccc6)cc4[n+](c7ccccc7)c3cc(Nc8ccccc8)c12)[S]([O-])(=O)=O"}, {"compound_id": 3214060, "pref_name": "4-[(4-CHLORO-2-METHYLPHENYL)AZO]-3-HYDROXY-N-(2-METHOXYPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "BVAAXFQAGXGNJD-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20ClN3O3/c1-15-13-17(26)11-12-20(15)28-29-23-18-8-4-3-7-16(18)14-19(24(23)30)25(31)27-21-9-5-6-10-22(21)32-2/h3-14,30H,1-2H3,(H,27,31)", "smiles": "O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC=C(Cl)C=C4C)=C2O"}, {"compound_id": 3435678, "pref_name": "8-CHLORO-4-CYCLOHEXYL-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE", "inchikey": "CSVKDHSZRPUAPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClNOS/c15-11-7-4-8-12-14(11)18-9-13(17)16(12)10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2", "smiles": "Clc1cccc2N(C3CCCCC3)C(=O)CSc12"}, {"compound_id": 3228185, "pref_name": "1,3,5-TRIHYDROXYBENZENE", "inchikey": "QCDYQQDYXPDABM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H", "smiles": "Oc1cc(O)cc(O)c1"}, {"compound_id": 3194651, "pref_name": "(E)-2-BUTEN-1-OL", "inchikey": "WCASXYBKJHWFMY-NSCUHMNNSA-N", "inchi": "InChI=1/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3", "smiles": "CC=CCO"}, {"compound_id": 3215892, "pref_name": "BACCATIN III", "inchikey": "OVMSOCFBDVBLFW-VHLOTGQHSA-N", "inchi": "InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1", "smiles": "CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C"}, {"compound_id": 3447620, "pref_name": "(2S,3AR,6AS)-2-CYCLOHEXYL-2,3,3A,6A-TETRAHYDROFURO[2,3-B]FURAN-3A-OL", "inchikey": "KSCITUZHKFKSSW-SRVKXCTJSA-N", "inchi": "InChI=1S/C12H18O3/c13-12-6-7-14-11(12)15-10(8-12)9-4-2-1-3-5-9/h6-7,9-11,13H,1-5,8H2/t10-,11-,12-/m0/s1", "smiles": "O[C@@]12C[C@H](O[C@@H]1OC=C2)C3CCCCC3"}, {"compound_id": 3226051, "pref_name": "2-HYDROXYPROPANESULPHONYL CHLORIDE", "inchikey": "XLETZVSHHPTZBK-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7ClO3S/c1-3(5)2-8(4,6)7/h3,5H,2H2,1H3", "smiles": "O=S(=O)(Cl)CC(O)C"}, {"compound_id": 3237001, "pref_name": "1-ETHYL-4-(PHENYLTHIO)PYRIDINIUM IODIDE", "inchikey": "KDAYPDWBPIWATK-UHFFFAOYSA-M", "inchi": "InChI=1/C13H14NS.HI/c1-2-14-10-8-13(9-11-14)15-12-6-4-3-5-7-12;/h3-11H,2H2,1H3;1H/q+1;/p-1", "smiles": "[I-].S(C=1C=CC=CC1)C2=CC=[N+](C=C2)CC"}, {"compound_id": 3220314, "pref_name": "4-(CYCLOHEX-2'-ENYLOXY)BENZOIC ACID", "inchikey": "PDVBRFKIRWATOO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h2,4,6-9,11H,1,3,5H2,(H,14,15)", "smiles": "O=C(O)C1=CC=C(OC2C=CCCC2)C=C1"}, {"compound_id": 3447633, "pref_name": "MONTANIN D", "inchikey": "BWDPEGUHIBSSSY-NZMLQMEOSA-N", "inchi": "InChI=1S/C20H26O6/c1-12-7-16(22)20-11-25-18(20,10-21)5-2-3-15(20)19(12)8-14(26-17(19)23)13-4-6-24-9-13/h4,6,9,12,14-16,21-22H,2-3,5,7-8,10-11H2,1H3/t12-,14+,15-,16-,18+,19-,20+/m1/s1", "smiles": "C[C@@H]1C[C@@H](O)[C@@]23CO[C@]2(CO)CCC[C@@H]3[C@@]14C[C@H](OC4=O)c5cocc5"}, {"compound_id": 3199304, "pref_name": "4-PYRROLIDIN-1-YLBUTYRONITRILE", "inchikey": "OSDDDHPYSNZBPF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14N2/c9-5-1-2-6-10-7-3-4-8-10/h1-4,6-8H2", "smiles": "N#CCCCN1CCCC1"}, {"compound_id": 3258195, "pref_name": "P-DODECYLBENZENESULPHONYL CHLORIDE", "inchikey": "VLBSKIZWQATQRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3", "smiles": "CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)Cl"}, {"compound_id": 3248892, "pref_name": "DIHYDROCAPSAICIN", "inchikey": "XJQPQKLURWNAAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)", "smiles": "CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC"}, {"compound_id": 3195732, "pref_name": "ISOVALERYL DIETHYLAMIDE", "inchikey": "QZMQDHNCNUGQSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO/c1-5-10(6-2)9(11)7-8(3)4/h8H,5-7H2,1-4H3", "smiles": "CCN(CC)C(=O)CC(C)C"}, {"compound_id": 3234859, "pref_name": "ETHYL N2-((BENZYLOXY)CARBONYL)-L-ASPARAGINATE", "inchikey": "QWZKOFAVRZENGY-NSHDSACASA-N", "inchi": "InChI=1S/C14H18N2O5/c1-2-20-13(18)11(8-12(15)17)16-14(19)21-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H2,15,17)(H,16,19)/t11-/m0/s1", "smiles": "CCOC(=O)[C@H](CC(=O)N)NC(=O)OCc1ccccc1"}, {"compound_id": 3194582, "pref_name": "PENTANENITRILE, 4-METHYL-", "inchikey": "DUJMVKJJUANUMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N/c1-6(2)4-3-5-7/h6H,3-4H2,1-2H3", "smiles": "CC(C)CCC#N"}, {"compound_id": 2124638, "pref_name": "METHYL AMINOLEVULINATE HYDROCHLORIDE", "inchikey": "UJYSYPVQHFNBML-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO3.ClH/c1-10-6(9)3-2-5(8)4-7;/h2-4,7H2,1H3;1H", "smiles": "COC(=O)CCC(=O)CN.Cl"}, {"compound_id": 3224574, "pref_name": "(3AS,4R,5Z,9E,11AS)-3A,4,7,8,11,11A-HEXAHYDRO-4-HYDROXY-6-(HYDROXYMETHYL)-10-METHYL-3-METHYLENECYCLODECA[B]FURAN-2(3H)-ONE (ARTEMISIIFOLIN)", "inchikey": "WMFCEEAYDCXJCA-MRPJSKIDSA-N", "inchi": "InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m1/s1", "smiles": "C/C/1=CCC/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/CO"}, {"compound_id": 3201824, "pref_name": "3,3'-[[3,4-DIHYDRO-1,1'-BIPHENYL]-4,4-DIYLBIS(OXY)]DIANILINE", "inchikey": "HIOSIQSHOMBNDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N2O2/c25-20-8-4-10-22(16-20)27-24(28-23-11-5-9-21(26)17-23)14-12-19(13-15-24)18-6-2-1-3-7-18/h1-14,16-17H,15,25-26H2", "smiles": "Nc1cccc(OC2(CC=C(C=C2)c2ccccc2)Oc2cccc(N)c2)c1"}, {"compound_id": 3448676, "pref_name": "6-MEO-D-DIBOA", "inchikey": "CBWDZYHWPNHURY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-13-6-2-3-8-7(4-6)10(12)9(11)5-14-8/h2-4,12H,5H2,1H3", "smiles": "COc1ccc2OCC(=O)N(O)c2c1"}, {"compound_id": 3431016, "pref_name": "1-METHYL-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACID ", "inchikey": "ZUPHXNBLQCSEIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)", "smiles": "CC1NC(Cc2c1[nH]c3ccccc23)C(=O)O"}, {"compound_id": 2320085, "pref_name": "NEBENTAN", "inchikey": "LONWRQOYFPYMQD-DTQAZKPQSA-N", "inchi": "InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+", "smiles": "COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC"}, {"compound_id": 3241704, "pref_name": "DICHLOROFLUOROMETHANE", "inchikey": "UMNKXPULIDJLSU-UHFFFAOYSA-N", "inchi": "InChI=1S/CHCl2F/c2-1(3)4/h1H", "smiles": "FC(Cl)Cl"}, {"compound_id": 3431879, "pref_name": "CIS-N-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYL)-7-CHLORO-5-METHYLBENZO[D]OXAZOL-2-AMINE", "inchikey": "NRBXSFVELYFYJD-SZPZYZBQSA-N", "inchi": "InChI=1S/C30H34ClN9O/c1-18-15-23(31)27-24(16-18)36-30(41-27)35-20-5-3-19(4-6-20)26-25-28(32)33-17-34-29(25)40(37-26)22-9-7-21(8-10-22)39-13-11-38(2)12-14-39/h3-6,15-17,21-22H,7-14H2,1-2H3,(H,35,36)(H2,32,33,34)/t21-,22+", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3nc(c4ccc(Nc5oc6c(Cl)cc(C)cc6n5)cc4)c7c(N)ncnc37"}, {"compound_id": 3212542, "pref_name": "N-[(S)-[(3S)-1-AZABICYCLO[2.2.2]OCTAN-3-YL](PHENYL)METHYL]-2,6-DICHLORO-3-(TRIFLUOROMETHYL)BENZAMIDE", "inchikey": "VUBUDJCRCAHMBH-FOIQADDNSA-N", "inchi": "InChI=1S/C22H21Cl2F3N2O/c23-17-7-6-16(22(25,26)27)19(24)18(17)21(30)28-20(14-4-2-1-3-5-14)15-12-29-10-8-13(15)9-11-29/h1-7,13,15,20H,8-12H2,(H,28,30)/t15-,20-/m1/s1", "smiles": "C1CN2CCC1C(C2)C(C3=CC=CC=C3)NC(=O)C4=C(C=CC(=C4Cl)C(F)(F)F)Cl"}, {"compound_id": 3447738, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-(4-CHLORO-2-FLUOROPHENYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "XKAYMIGVASKDIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClF4N3O2/c1-26-9-13(16(27)24-15-6-5-11(19)8-14(15)20)17(25-26)28-12-4-2-3-10(7-12)18(21,22)23/h2-9H,1H3,(H,24,27)", "smiles": "Cn1cc(C(=O)Nc2ccc(Cl)cc2F)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3447854, "pref_name": "ETHYL 4-(2-PHENOXYHEXYLOXY)BENZOATE ", "inchikey": "KDKRGYLFCIPHMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O4/c1-3-5-9-20(25-19-10-7-6-8-11-19)16-24-18-14-12-17(13-15-18)21(22)23-4-2/h6-8,10-15,20H,3-5,9,16H2,1-2H3", "smiles": "CCCCC(COc1ccc(cc1)C(=O)OCC)Oc2ccccc2"}, {"compound_id": 3197582, "pref_name": "1,2-DIBROMO-3,3-DIMETHYLBUTANE", "inchikey": "WNIGXZWEUAJOHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Br2/c1-6(2,3)5(8)4-7/h5H,4H2,1-3H3", "smiles": "CC(C)(C)C(Br)CBr"}, {"compound_id": 3442174, "pref_name": "8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYL-2-PROPYLPHTHALAZIN-1(2H)-ONE", "inchikey": "JARANVSIBLDFLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O4/c1-5-9-22-17(23)16-12(11(2)21-22)7-6-8-13(16)26-18-19-14(24-3)10-15(20-18)25-4/h6-8,10H,5,9H2,1-4H3", "smiles": "CCCN1N=C(C)c2cccc(Oc3nc(OC)cc(OC)n3)c2C1=O"}, {"compound_id": 3261424, "pref_name": "M-(4,5-DIHYDRO-3-METHYL-1H-PYRAZOL-1-YL)BENZENESULPHONIC ACID", "inchikey": "SEUZLZALGROLPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3S/c1-8-5-6-12(11-8)9-3-2-4-10(7-9)16(13,14)15/h2-4,7H,5-6H2,1H3,(H,13,14,15)", "smiles": "CC1=NN(CC1)c1cccc(c1)S(=O)(=O)O"}, {"compound_id": 3459220, "pref_name": "4-NITROBENZYL-4,5-BIS(TERT-BUTYLDIMETHYLSILYLOXY)-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE", "inchikey": "DPSNYMCPUQBZKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H41NO8Si2/c1-33(2,3)44(7,8)42-26-13-11-12-24-28(26)31(37)29-25(30(24)36)18-22(19-27(29)43-45(9,10)34(4,5)6)32(38)41-20-21-14-16-23(17-15-21)35(39)40/h11-19H,20H2,1-10H3", "smiles": "CC(C)(C)[Si](C)(C)Oc1cccc2C(=O)c3cc(cc(O[Si](C)(C)C(C)(C)C)c3C(=O)c12)C(=O)OCc4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3237626, "pref_name": "2,2'-((4,6-BIS(ALLYLOXY)-1,3,5-TRIAZIN-2-YL)IMINO)BISETHANOL", "inchikey": "YAQKVHDUVGFABU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N4O4/c1-3-9-20-12-14-11(17(5-7-18)6-8-19)15-13(16-12)21-10-4-2/h3-4,18-19H,1-2,5-10H2", "smiles": "OCCN(CCO)c1nc(OCC=C)nc(OCC=C)n1"}, {"compound_id": 3451693, "pref_name": "2-(2-MERCAPTOQUINOLIN-3-YL)-3-PHENYLTHIAZOLIDIN-4-ONE", "inchikey": "DRLNNVLXRQCTTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2OS2/c21-16-11-23-18(20(16)13-7-2-1-3-8-13)14-10-12-6-4-5-9-15(12)19-17(14)22/h1-10,18H,11H2,(H,19,22)", "smiles": "Sc1nc2ccccc2cc1C3SCC(=O)N3c4ccccc4"}, {"compound_id": 3439606, "pref_name": "1,1'-(1,4-PHENYLENE)BIS(3-PHENYLPROP-2-EN-1-ONE)", "inchikey": "YDJKHVQLADEYIK-JYFOCSDGSA-N", "inchi": "InChI=1S/C24H18O2/c25-23(17-11-19-7-3-1-4-8-19)21-13-15-22(16-14-21)24(26)18-12-20-9-5-2-6-10-20/h1-18H/b17-11+,18-12+", "smiles": "O=C(\\C=C\\c1ccccc1)c2ccc(cc2)C(=O)\\C=C\\c3ccccc3"}, {"compound_id": 3248138, "pref_name": "2-NAPHTHYL DIHYDROGEN PHOSPHATE", "inchikey": "CQTZJAKSNDFPOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9O4P/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,11,12,13)", "smiles": "c1ccc2cc(ccc2c1)OP(=O)(O)O"}, {"compound_id": 3248161, "pref_name": "BIS(2,3,6,7-TETRAHYDRO-1H,5H-BENZO[IJ]QUINOLIZIN-9-YL)METHANONE", "inchikey": "UHTVJEXRPQDUCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H28N2O/c28-25(21-13-17-5-1-9-26-10-2-6-18(14-21)23(17)26)22-15-19-7-3-11-27-12-4-8-20(16-22)24(19)27/h13-16H,1-12H2", "smiles": "O=C(C=1C=C2C3=C(C1)CCCN3CCC2)C=4C=C5C6=C(C4)CCCN6CCC5"}, {"compound_id": 3258779, "pref_name": "L-ALANINE, N-[(1,1-DIMETHYLETHOXY)CARBONYL]-", "inchikey": "QVHJQCGUWFKTSE-YFKPBYRVSA-N", "inchi": "InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1", "smiles": "CC(C(=O)O)NC(=O)OC(C)(C)C"}, {"compound_id": 2128338, "pref_name": "TALABOSTAT", "inchikey": "FKCMADOPPWWGNZ-YUMQZZPRSA-N", "inchi": "InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O"}, {"compound_id": 3427128, "pref_name": "5-[2-(6-AMINO-PURIN-9-YL)-ETHYLIDENE]-3,4-DIMETHOXY-5H-FURAN-2-ONE ", "inchikey": "ANFMZVNWHAVWQN-CLTKARDFSA-N", "inchi": "InChI=1S/C13H13N5O4/c1-20-9-7(22-13(19)10(9)21-2)3-4-18-6-17-8-11(14)15-5-16-12(8)18/h3,5-6H,4H2,1-2H3,(H2,14,15,16)/b7-3-", "smiles": "COC1=C(OC)\\C(=C\\Cn2cnc3c(N)ncnc23)\\OC1=O"}, {"compound_id": 3444649, "pref_name": "4-(5-PHENYL-4H-1,2,4-TRIAZOL-3-YL)PYRIDINE", "inchikey": "FFKGGRPAHKNYHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4/c1-2-4-10(5-3-1)12-15-13(17-16-12)11-6-8-14-9-7-11/h1-9H,(H,15,16,17)", "smiles": "c1ccc(cc1)c2nnc([nH]2)c3ccncc3"}, {"compound_id": 3449093, "pref_name": "1-(5-CHLORO-6-FLUOROPYRIDIN-3-YLMETHYL)-2-CYANOIMINOTHIAZOLIDINE", "inchikey": "ARDHQPINHWKCNH-XNTDXEJSSA-N", "inchi": "InChI=1S/C10H8ClFN4S/c11-8-3-7(4-14-9(8)12)5-16-1-2-17-10(16)15-6-13/h3-4H,1-2,5H2/b15-10+", "smiles": "Fc1ncc(CN2CCS/C/2=N/C#N)cc1Cl"}, {"compound_id": 3432660, "pref_name": "2-PHENYL-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE ", "inchikey": "HWWBUBSEWUZCOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11NO2/c20-17-14-10-4-6-12-7-5-11-15(16(12)14)18(21)19(17)13-8-2-1-3-9-13/h1-11H", "smiles": "O=C1N(C(=O)c2cccc3cccc1c23)c4ccccc4"}, {"compound_id": 3227417, "pref_name": "2-PYRIDINEETHANESULFONIC ACID", "inchikey": "VRBVUAYEXFCDPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3S/c9-12(10,11)6-4-7-3-1-2-5-8-7/h1-3,5H,4,6H2,(H,9,10,11)", "smiles": "OS(=O)(=O)CCc1ncccc1"}, {"compound_id": 3199113, "pref_name": "(2-BROMOPROPYL)BENZENE", "inchikey": "NVYOCAOZCSNIHR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11Br/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3", "smiles": "BrC(C)CC=1C=CC=CC1"}, {"compound_id": 3199506, "pref_name": "PHYTONADIOL SODIUM", "inchikey": "CQOKBLWSOHZSKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H52O8P2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(38-40(32,33)34)28-18-7-8-19-29(28)31(27)39-41(35,36)37/h7-8,18-19,22-25H,9-17,20-21H2,1-6H3,(H2,32,33,34)(H2,35,36,37)", "smiles": "[Na+].[Na+].CC(C)CCCC(C)CCCC(C)CCCC(C)CCc1c(C)c(O[P]([O-])([O-])=O)c2ccccc2c1O[P](O)(O)=O"}, {"compound_id": 3254222, "pref_name": "ALPHA-PIPECOLINE (2-METHYLPIPERIDINE", "inchikey": "NNWUEBIEOFQMSS-LURJTMIESA-N", "smiles": "C[C@H]1CCCCN1"}, {"compound_id": 3249753, "pref_name": "4-ETHENYLPHENYL ACETATE", "inchikey": "JAMNSIXSLVPNLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h3-7H,1H2,2H3", "smiles": "CC(=O)Oc1ccc(C=C)cc1"}, {"compound_id": 3435755, "pref_name": "N-(2,4-DICHLOROPHENYL)-2-NAPHTHAMIDE", "inchikey": "WZYJDNGSKRVUPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl2NO/c18-14-7-8-16(15(19)10-14)20-17(21)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H,20,21)", "smiles": "Clc1ccc(NC(=O)c2ccc3ccccc3c2)c(Cl)c1"}, {"compound_id": 3199233, "pref_name": "TRYPTOLINE", "inchikey": "CFTOTSJVQRFXOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2", "smiles": "C1CNCC2=C1C3=CC=CC=C3N2"}, {"compound_id": 2322240, "pref_name": "ORDOPIDINE", "inchikey": "UKUPJASJNQDHPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20FNO2S/c1-3-16-9-7-11(8-10-16)12-5-4-6-13(14(12)15)19(2,17)18/h4-6,11H,3,7-10H2,1-2H3", "smiles": "CCN1CCC(c2cccc(S(C)(=O)=O)c2F)CC1"}, {"compound_id": 3457465, "pref_name": "1-(3-CHLOROPHENYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "ZUEUYRLKQVZRTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24ClN9O2S/c1-36-8-10-37(11-9-36)23-14-21-20(13-22(23)33-26(38)32-19-6-2-5-18(28)12-19)25(31-16-30-21)40-27-35-34-24(39-27)17-4-3-7-29-15-17/h2-7,12-16H,8-11H2,1H3,(H2,32,33,38)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=O)Nc6cccc(Cl)c6"}, {"compound_id": 3447936, "pref_name": "4-CHLORO-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-N-HEXANOYL-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UPDGIZHFPBMNIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36ClN3O4/c1-6-8-9-10-22(30)29(25(31)24-23(26)19(4)27-28(24)5)14-16-33-21-12-11-20(17-18(21)3)13-15-32-7-2/h11-12,17H,6-10,13-16H2,1-5H3", "smiles": "CCCCCC(=O)N(CCOc1ccc(CCOCC)cc1C)C(=O)c2c(Cl)c(C)nn2C"}, {"compound_id": 3202566, "pref_name": "SODIUM DIETHOXYACETATE", "inchikey": "OHISWSXKWZMJIC-UHFFFAOYSA-M", "inchi": "InChI=1/C6H12O4.Na/c1-3-9-6(5(7)8)10-4-2;/h6H,3-4H2,1-2H3,(H,7,8);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C(OCC)OCC"}, {"compound_id": 2125100, "pref_name": "PYRILAMINE MALEATE", "inchikey": "JXYWFNAQESKDNC-BTJKTKAUSA-N", "inchi": "InChI=1S/C17H23N3O.C4H4O4/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;5-3(6)1-2-4(7)8/h4-11H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3429378, "pref_name": "2-(2,3-DICHLOROPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "RLNBJERWMXEGJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2NO/c16-12-8-4-7-11(14(12)17)15-18-13(9-19-15)10-5-2-1-3-6-10/h1-8,13H,9H2", "smiles": "Clc1cccc(C2=NC(CO2)c3ccccc3)c1Cl"}, {"compound_id": 3226509, "pref_name": "3,3'-DIFLUORO-1,1'-BIPHENYL", "inchikey": "GAYJHUJLHJWCTH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8F2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H", "smiles": "FC=1C=CC=C(C1)C=2C=CC=C(F)C2"}, {"compound_id": 3431966, "pref_name": "SID22404544 ", "inchikey": "XSOAGLJGAHVYSG-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+", "smiles": "Clc1ccccc1\\C=C\\C(=O)c2ccc[nH]2"}, {"compound_id": 3228832, "pref_name": "AMILORIDE HYDROCHLORIDE [USAN:USP]", "inchikey": "LTKVFMLMEYCWMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2", "smiles": "O.O.Cl.NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1"}, {"compound_id": 3446169, "pref_name": "2-(N'-(2-METHYL-BENZYLIDENE-HYDRAZINO))-3-(3-METHOXYPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "XBIKSSZUKRSOES-IWIPYMOSSA-N", "inchi": "InChI=1S/C23H20N4O2/c1-16-8-3-4-9-17(16)15-24-26-23-25-21-13-6-5-12-20(21)22(28)27(23)18-10-7-11-19(14-18)29-2/h3-15H,1-2H3,(H,25,26)/b24-15-", "smiles": "COc1cccc(c1)N2C(=Nc3ccccc3C2=O)N\\N=C/c4ccccc4C"}, {"compound_id": 3222786, "pref_name": "N,N-DIETHYL-3'-METHYL-2,2'-SPIROBI[2H-1-BENZOPYRAN]-7-AMINE", "inchikey": "WTUILHKBEDHSAX-UHFFFAOYSA-N", "inchi": "InChI=1/C22H23NO2/c1-4-23(5-2)19-11-10-17-12-13-22(25-21(17)15-19)16(3)14-18-8-6-7-9-20(18)24-22/h6-15H,4-5H2,1-3H3", "smiles": "O1C=2C=CC=CC2C=C(C)C13OC=4C=C(C=CC4C=C3)N(CC)CC"}, {"compound_id": 2323616, "pref_name": "PELITINIB", "inchikey": "WVUNYSQLFKLYNI-AATRIKPKSA-N", "inchi": "InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C"}, {"compound_id": 3453973, "pref_name": "(2E)-3-(2,4-DICHLOROPHENYL)-1-(3-HYDROXYFURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "UQUICCLKWNCVAX-DUXPYHPUSA-N", "inchi": "InChI=1S/C13H8Cl2O3/c14-9-3-1-8(10(15)7-9)2-4-11(16)13-12(17)5-6-18-13/h1-7,17H/b4-2+", "smiles": "Oc1ccoc1C(=O)\\C=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3203744, "pref_name": "DIETHYL CARBONATE", "inchikey": "OIFBSDVPJOWBCH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3", "smiles": "O=C(OCC)OCC"}, {"compound_id": 3431774, "pref_name": "2'-ACETOXY-GLAUCARUBINONE", "inchikey": "MYXSXBKEINPXNR-WELDJCAZSA-N", "inchi": "InChI=1S/C27H36O11/c1-7-24(5,38-13(4)28)23(33)37-18-17-12(3)19(30)27(34)22-25(6)14(11(2)8-15(29)20(25)31)9-16(36-21(18)32)26(17,22)10-35-27/h8,12,14,16-20,22,30-31,34H,7,9-10H2,1-6H3/t12-,14+,16-,17-,18-,19-,20-,22-,24+,25-,26+,27+/m1/s1", "smiles": "CC[C@](C)(OC(=O)C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O"}, {"compound_id": 3455934, "pref_name": "5-[1-(S-METHYL-N-NITROSULFONIMIDOYL)ETHYL]-2-(TRIFLUOROMETHYL)PYRIDINE", "inchikey": "TZUAPQRKXXEVQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10F3N3O3S/c1-6(19(2,18)14-15(16)17)7-3-4-8(13-5-7)9(10,11)12/h3-6H,1-2H3", "smiles": "CC(c1ccc(nc1)C(F)(F)F)S(=O)(=N[N+](=O)[O-])C"}, {"compound_id": 2127197, "pref_name": "LGD-6972", "inchikey": "HKJMCBYPVCGZFB-LDLOPFEMSA-N", "inchi": "InChI=1S/C43H46N2O5S/c1-28-25-29(2)40(30(3)26-28)35-17-21-38(22-18-35)45-42(47)39(27-31-7-9-36(10-8-31)41(46)44-23-24-51(48,49)50)34-13-11-32(12-14-34)33-15-19-37(20-16-33)43(4,5)6/h7-22,25-26,39H,23-24,27H2,1-6H3,(H,44,46)(H,45,47)(H,48,49,50)/t39-/m1/s1", "smiles": "Cc1cc(C)c(-c2ccc(NC(=O)[C@H](Cc3ccc(C(=O)NCCS(=O)(=O)O)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)c(C)c1"}, {"compound_id": 3207714, "pref_name": "ACETAMIDE, N-(4-PROPOXYPHENYL)-", "inchikey": "WDRXFPOGKSGHFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-3-8-14-11-6-4-10(5-7-11)12-9(2)13/h4-7H,3,8H2,1-2H3,(H,12,13)", "smiles": "CCCOc1ccc(NC(=O)C)cc1"}, {"compound_id": 3442222, "pref_name": "(Z)-4,6,3',4'-TETRAMETHYLAURONE", "inchikey": "ILZJYFCDNSHIJL-YVLHZVERSA-N", "inchi": "InChI=1S/C19H18O2/c1-11-7-14(4)18-16(8-11)21-17(19(18)20)10-15-6-5-12(2)13(3)9-15/h5-10H,1-4H3/b17-10-", "smiles": "Cc1cc(C)c2C(=O)\\C(=C\\c3ccc(C)c(C)c3)\\Oc2c1"}, {"compound_id": 3452943, "pref_name": "2-((1-(4-(4-(4-CHLOROBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "KOIQIULJJOGYOZ-AKRRJCTQSA-N", "inchi": "InChI=1S/C22H18ClN5O2S/c1-13(26-27-22-25-20(29)12-31-22)16-5-9-18(10-6-16)28-14(2)24-19(21(28)30)11-15-3-7-17(23)8-4-15/h3-11H,12H2,1-2H3,(H,25,27,29)/b19-11-,26-13+", "smiles": "C\\C(=N/N=C\\1/NC(=O)CS1)\\c2ccc(cc2)N3C(=N\\C(=C/c4ccc(Cl)cc4)\\C3=O)C"}, {"compound_id": 3208138, "pref_name": "(+)-PREDICENTRINE", "inchikey": "OUTYMWDDJORZOH-AWEZNQCLSA-N", "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)O"}, {"compound_id": 3234580, "pref_name": "METHYL 2-DECYL-3-HYDROXYTETRADECANOATE", "inchikey": "WENUEWXDPUUADB-UHFFFAOYSA-N", "inchi": "InChI=1/C25H50O3/c1-4-6-8-10-12-14-16-18-20-22-24(26)23(25(27)28-3)21-19-17-15-13-11-9-7-5-2/h23-24,26H,4-22H2,1-3H3", "smiles": "O=C(OC)C(CCCCCCCCCC)C(O)CCCCCCCCCCC"}, {"compound_id": 2126405, "pref_name": "DASABUVIR", "inchikey": "NBRBXGKOEOGLOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)", "smiles": "COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C"}, {"compound_id": 3212426, "pref_name": "10:2 FLUOROTELOMER METHACRYLATE", "inchikey": "FQHLOOOXLDQLPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9F21O2/c1-5(2)6(38)39-4-3-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2126871, "pref_name": "GLYCOLIC ACID", "inchikey": "AEMRFAOFKBGASW-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)", "smiles": "O=C(O)CO"}, {"compound_id": 3457626, "pref_name": "2-(3-(4-(BENZO[D]THIAZOL-2-YL)PIPERAZIN-1-YL)PROPYLTHIO)-5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "FPLJKJRFBDOFEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN5OS2/c23-17-8-6-16(7-9-17)20-25-26-22(29-20)30-15-3-10-27-11-13-28(14-12-27)21-24-18-4-1-2-5-19(18)31-21/h1-2,4-9H,3,10-15H2", "smiles": "Clc1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4nc5ccccc5s4)nn2"}, {"compound_id": 3256125, "pref_name": "AMMONIUM DODECYL SULPHATE", "inchikey": "BTBJBAZGXNKLQC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);1H3", "smiles": "[NH4+].CCCCCCCCCCCCOS(=O)(=O)[O-]"}, {"compound_id": 3431117, "pref_name": "5-((6,8-DIMETHYL-4-OXO-4H-CHROMEN-3-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE ", "inchikey": "PAEYWJUOBJRDBT-VZUCSPMQSA-N", "inchi": "InChI=1S/C15H11NO4S/c1-7-3-8(2)13-10(4-7)12(17)9(6-20-13)5-11-14(18)16-15(19)21-11/h3-6H,1-2H3,(H,16,18,19)/b11-5+", "smiles": "Cc1cc(C)c2OC=C(\\C=C/3\\SC(=O)NC3=O)C(=O)c2c1"}, {"compound_id": 3456026, "pref_name": "2-(N-(4,6-DIMETHYLPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N,N-DIMETHYLNICOTINAMIDE", "inchikey": "KLSGPUYORTWTLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N6O4S/c1-9-8-10(2)18-14(17-9)19-15(23)20-26(24,25)12-11(6-5-7-16-12)13(22)21(3)4/h5-8H,1-4H3,(H2,17,18,19,20,23)", "smiles": "CN(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2"}, {"compound_id": 3227279, "pref_name": "HYDROCINNAMIC ACID", "inchikey": "XMIIGOLPHOKFCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)", "smiles": "OC(=O)CCc1ccccc1"}, {"compound_id": 3195288, "pref_name": "2,4-DIHYDRO-2-(3-HYDROXYPHENYL)-5-METHYL-4-[[4-(PHENYLAZO)PHENYL]AZO]-3H-PYRAZOL-3-ONE", "inchikey": "MGLMOTGKYYVGOK-UHFFFAOYSA-N", "inchi": "InChI=1/C22H18N6O2/c1-15-21(22(30)28(27-15)19-8-5-9-20(29)14-19)26-25-18-12-10-17(11-13-18)24-23-16-6-3-2-4-7-16/h2-14,21,29H,1H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=C(N=NC=3C=CC=CC3)C=C2)C=4C=CC=C(O)C4"}, {"compound_id": 2127274, "pref_name": "MAFOSFAMIDE", "inchikey": "PBUUPFTVAPUWDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17)", "smiles": "O=P1(N(CCCl)CCCl)NC(SCCS(=O)(=O)O)CCO1"}, {"compound_id": 3442605, "pref_name": "BENZYL BENZYLCARBAMATE", "inchikey": "ILKFHZRKLTWFKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2/c17-15(16-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17)", "smiles": "O=C(NCc1ccccc1)OCc2ccccc2"}, {"compound_id": 3258341, "pref_name": "THROMBOXANE B2", "inchikey": "XNRNNGPBEPRNAR-JQBLCGNGSA-N", "inchi": "InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1", "smiles": "CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O"}, {"compound_id": 3430491, "pref_name": "BRUCEANTIN", "inchikey": "IRQXZTBHNKVIRL-GOTQHHPNSA-N", "inchi": "InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1", "smiles": "COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)\\C=C(/C)\\C(C)C)[C@@H]24"}, {"compound_id": 3257196, "pref_name": "3-(1,2-BENZISOTHIAZOL-3-YLOXY)-N,N-DIMETHYLPROPYLAMINE", "inchikey": "DGIHFDIGJDJNCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2OS/c1-14(2)8-5-9-15-12-10-6-3-4-7-11(10)16-13-12/h3-4,6-7H,5,8-9H2,1-2H3", "smiles": "CN(C)CCCOc1nsc2ccccc12"}, {"compound_id": 3208450, "pref_name": "1-OCTANOL, 8-CHLORO-", "inchikey": "YDFAJMDFCCJZSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17ClO/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2", "smiles": "OCCCCCCCCCl"}, {"compound_id": 3457742, "pref_name": "5-FLUORO-6-METHOXY-1'-(PYRIDIN-2-YLMETHYL)-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-ONE", "inchikey": "VKUBDXJMQPXASM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17FN2O3/c1-27-20-11-19-16(10-17(20)23)22(13-28-19)15-7-2-3-8-18(15)25(21(22)26)12-14-6-4-5-9-24-14/h2-11H,12-13H2,1H3", "smiles": "COc1cc2OCC3(C(=O)N(Cc4ccccn4)c5ccccc35)c2cc1F"}, {"compound_id": 3451673, "pref_name": "16-[4-{3-(IMIDAZOL-1-YL)PROPOXY}BENZYLIDENE]-4-ANDROSTENE-3,17-DIONE", "inchikey": "FYGQBBZMLAIPLE-VESJMLDVSA-N", "inchi": "InChI=1S/C32H38N2O3/c1-31-12-10-25(35)20-24(31)6-9-27-28(31)11-13-32(2)29(27)19-23(30(32)36)18-22-4-7-26(8-5-22)37-17-3-15-34-16-14-33-21-34/h4-5,7-8,14,16,18,20-21,27-29H,3,6,9-13,15,17,19H2,1-2H3/b23-18+/t27-,28+,29+,31+,32+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C\\C(=C/c5ccc(OCCCn6ccnc6)cc5)\\C2=O"}, {"compound_id": 3239541, "pref_name": "3,3,5-TRIMETHYLCYCLOHEXANOL", "inchikey": "BRRVXFOKWJKTGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3", "smiles": "CC1CC(O)CC(C)(C)C1"}, {"compound_id": 3230066, "pref_name": "4-HEXENAL, 2-ETHENYL-2,5-DIMETHYL-", "inchikey": "FGBSITKWTRVADL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-5-10(4,8-11)7-6-9(2)3/h5-6,8H,1,7H2,2-4H3", "smiles": "CC(C)=CCC(C)(C=C)C=O"}, {"compound_id": 3427861, "pref_name": "6,7-O,O-DEMETHYLENEPODOPHYLLOTOXIN", "inchikey": "AIEQNTGIFXFNRB-BTINSWFASA-N", "inchi": "InChI=1S/C21H22O8/c1-26-15-4-9(5-16(27-2)20(15)28-3)17-10-6-13(22)14(23)7-11(10)19(24)12-8-29-21(25)18(12)17/h4-7,12,17-19,22-24H,8H2,1-3H3/t12-,17+,18-,19-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc(O)c(O)cc24"}, {"compound_id": 3218346, "pref_name": "3,6,9,12-TETRAOXATETRACOSAN-1-OL, HYDROGEN PHOSPHATE", "inchikey": "NRPWCKZJQUDHFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H83O12P/c1-3-5-7-9-11-13-15-17-19-21-23-43-25-27-45-29-31-47-33-35-49-37-39-51-53(41,42)52-40-38-50-36-34-48-32-30-46-28-26-44-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,41,42)", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCO[P](O)(=O)OCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3440672, "pref_name": "5-(4-(4-(2-CHLORO-1,1,2-TRIFLUOROETHOXY)PHENYL)-3,5-DIMETHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "WRCDTDJZNFKPFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17Cl2F4N3OS/c1-11-17(13-7-9-14(10-8-13)33-23(28,29)22(25)27)12(2)34-19(11)21-30-20(31-32(21)3)18-15(24)5-4-6-16(18)26/h4-10,22H,1-3H3", "smiles": "Cc1sc(c(C)c1c2ccc(OC(F)(F)C(F)Cl)cc2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3432433, "pref_name": "METHYL 4-METHOXYBENZOATE", "inchikey": "DDIZAANNODHTRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3", "smiles": "COC(=O)c1ccc(OC)cc1"}, {"compound_id": 3195343, "pref_name": "1-PIPERAZINECARBOXYLIC ACID, ETHYL ESTER", "inchikey": "LNOQURRKNJKKBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O2/c1-2-11-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3", "smiles": "CCOC(=O)N1CCNCC1"}, {"compound_id": 3220944, "pref_name": "(3\u0392,7\u0392,15\u0391)-3,7,15-TRIHYDROXYANDROST-5-EN-17-ONE", "inchikey": "FTEHGIIZAGEILF-KFXHTDORSA-N", "smiles": "C[C@]12CC[C@@H](CC1=C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3[C@H](CC4=O)O)C)O)O"}, {"compound_id": 3444051, "pref_name": "4',7-DIOCTYLOXY-5-HYDROXYGENISTEIN", "inchikey": "LIILKCYSDVDAKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H42O5/c1-3-5-7-9-11-13-19-34-25-17-15-24(16-18-25)27-23-36-29-22-26(21-28(32)30(29)31(27)33)35-20-14-12-10-8-6-4-2/h15-18,21-23,32H,3-14,19-20H2,1-2H3", "smiles": "CCCCCCCCOc1ccc(cc1)C2=COc3cc(OCCCCCCCC)cc(O)c3C2=O"}, {"compound_id": 3439110, "pref_name": "5-(2,4-DIMETHOXYPHENYL)-4-METHYL-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER", "inchikey": "XVEAJRDRLDQWMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O4/c1-5-27-21(24)19-14(2)20(23(22-19)15-9-7-6-8-10-15)17-12-11-16(25-3)13-18(17)26-4/h6-13H,5H2,1-4H3", "smiles": "CCOC(=O)c1nn(c2ccccc2)c(c1C)c3ccc(OC)cc3OC"}, {"compound_id": 3427966, "pref_name": "2-(4-AMINO-5-IODO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-AZIDOMETHYL-TETRAHYDRO-FURAN-3,4-DIOL ", "inchikey": "YLLMBGOPIKZRPC-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H12IN7O3/c12-4-2-19(10-6(4)9(13)15-3-16-10)11-8(21)7(20)5(22-11)1-17-18-14/h2-3,5,7-8,11,20-21H,1H2,(H2,13,15,16)/t5-,7-,8-,11-/m1/s1", "smiles": "Nc1ncnc2c1c(I)cn2[C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O"}, {"compound_id": 3446068, "pref_name": "2,6-DIPHENYLDIHYDRO-2H-THIOPYRAN-4(3H)-ONE OXIME", "inchikey": "KNQQRSCIVSTGTC-ANJOGFASSA-N", "inchi": "InChI=1S/C17H17NOS/c19-18-15-11-16(13-7-3-1-4-8-13)20-17(12-15)14-9-5-2-6-10-14/h1-10,16-17,19H,11-12H2/b18-15-/t16-,17+/m1/s1", "smiles": "O\\N=C\\1/C[C@H](S[C@H](C1)c2ccccc2)c3ccccc3"}, {"compound_id": 3221160, "pref_name": "PROPYLAMINE", "inchikey": "WGYKZJWCGVVSQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3", "smiles": "CCCN"}, {"compound_id": 3219216, "pref_name": "(1R,4S)-2-AZABICYCLO[2.2.1]HEPT-5-EN-3-ONE", "inchikey": "DDUFYKNOXPZZIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)", "smiles": "O=C1NC2CC1C=C2"}, {"compound_id": 3452809, "pref_name": "(E)-1-FLUORO-4-(2-(4-(METHYLSULFONYL)PHENYL)-1-PHENYLVINYL)BENZENE", "inchikey": "DMWMQMPLKAHFNJ-RCCKNPSSSA-N", "inchi": "InChI=1S/C21H17FO2S/c1-25(23,24)20-13-7-16(8-14-20)15-21(17-5-3-2-4-6-17)18-9-11-19(22)12-10-18/h2-15H,1H3/b21-15+", "smiles": "CS(=O)(=O)c1ccc(\\C=C(/c2ccccc2)\\c3ccc(F)cc3)cc1"}, {"compound_id": 2128121, "pref_name": "SALVINORIN A", "inchikey": "OBSYBRPAKCASQB-AGQYDFLVSA-N", "inchi": "InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1", "smiles": "COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C"}, {"compound_id": 3458157, "pref_name": "1-(3-CHLORO)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "XYPXPCLPMNHINZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClN6/c17-10-5-3-4-9(8-10)14-20-22-16-21-19-13-11-6-1-2-7-12(11)18-15(13)23(14)16/h1-8,18H", "smiles": "Clc1cccc(c1)c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3203591, "pref_name": "6-BENZYL-1-OXA-6-AZASPIRO(2,5)OCTANE", "inchikey": "KJKHFQBTYMJFNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO/c1-2-4-12(5-3-1)10-14-8-6-13(7-9-14)11-15-13/h1-5H,6-11H2", "smiles": "C(N1CCC2(CO2)CC1)c1ccccc1"}, {"compound_id": 3428272, "pref_name": "ETHYL 5-(1-HYDROXYNAPHTHALEN-2-YL)PENTANOATE ", "inchikey": "BJYQCDMXMKBCEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O3/c1-2-20-16(18)10-6-4-8-14-12-11-13-7-3-5-9-15(13)17(14)19/h3,5,7,9,11-12,19H,2,4,6,8,10H2,1H3", "smiles": "CCOC(=O)CCCCc1ccc2ccccc2c1O"}, {"compound_id": 3431749, "pref_name": "1-(2-HYDROXY-3-(4-(2-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)PROPYL)-3,3-DIPHENYLPYRROLIDIN-2-ONE", "inchikey": "YCRJDYUNEPILMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32F3N3O2/c31-30(32,33)26-13-7-8-14-27(26)35-19-17-34(18-20-35)21-25(37)22-36-16-15-29(28(36)38,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,25,37H,15-22H2", "smiles": "OC(CN1CCN(CC1)c2ccccc2C(F)(F)F)CN3CCC(C3=O)(c4ccccc4)c5ccccc5"}, {"compound_id": 3216055, "pref_name": "2,2-DIFLUORO-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID", "inchikey": "ZGAQVJDFFVTWJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F2O4/c9-8(10)13-5-3-1-2-4(7(11)12)6(5)14-8/h1-3H,(H,11,12)", "smiles": "OC(=O)c1cccc2OC(F)(F)Oc12"}, {"compound_id": 3201320, "pref_name": "(1R-ENDO)-3-BROMO-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-ONE", "inchikey": "NJQADTYRAYFBJN-FWWHASMVSA-N", "inchi": "InChI=1/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3", "smiles": "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2Br"}, {"compound_id": 3193852, "pref_name": "4-(3-HEPTADECYL-4,5-DIHYDRO-4-METHYL-5-OXO-1H-PYRAZOL-1-YL)BENZENESULPHONIC ACID", "inchikey": "FYPRBIXLZLEHLW-UHFFFAOYSA-N", "inchi": "InChI=1/C27H44N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(2)27(30)29(28-26)24-19-21-25(22-20-24)34(31,32)33/h19-23H,3-18H2,1-2H3,(H,31,32,33)", "smiles": "O=C1N(N=C(CCCCCCCCCCCCCCCCC)C1C)C2=CC=C(C=C2)S(=O)(=O)O"}, {"compound_id": 3447099, "pref_name": "APTENIOL D", "inchikey": "YBOIZGBZDGKRLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24O8/c1-26-16-10-13(5-8-19(22)23)4-7-15(16)29-21-17(27-2)11-14(6-9-20(24)25)12-18(21)28-3/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,22,23)(H,24,25)", "smiles": "COc1cc(CCC(=O)O)ccc1Oc2c(OC)cc(CCC(=O)O)cc2OC"}, {"compound_id": 3251485, "pref_name": "CHAMAZULENE", "inchikey": "GXGJIOMUZAGVEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3", "smiles": "CCc1ccc(C)c2ccc(C)c2c1"}, {"compound_id": 3250920, "pref_name": "ACETONE, O-BENZYLOXIME (7CI,8CI)", "inchikey": "IGLNBLSWLLNOLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-9(2)11-12-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3", "smiles": "CC(=NOCc1ccccc1)C"}, {"compound_id": 2126329, "pref_name": "COTININE FUMARATE", "inchikey": "NXHGVNVRWLOZDF-SZYUIZJOSA-N", "inchi": "InChI=1S/2C10H12N2O.C4H4O4/c2*1-12-9(4-5-10(12)13)8-3-2-6-11-7-8;5-3(6)1-2-4(7)8/h2*2-3,6-7,9H,4-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*9-;/m00./s1", "smiles": "CN1C(=O)CC[C@H]1c1cccnc1.CN1C(=O)CC[C@H]1c1cccnc1.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3247490, "pref_name": "M-CHLOROHIPPURIC ACID", "inchikey": "ICYUIIJXZHPESK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)", "smiles": "[O-]C(=O)CNC(=O)c1cccc(Cl)c1"}, {"compound_id": 3435498, "pref_name": "5-TERT-BUTYL-3-(6-CHLORO-2-(3,3-DICHLOROALLYLTHIO)BENZO[D]THIAZOL-5-YL)-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "NZOOFDDFIPDQLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl3N3O2S2/c1-16(2,3)13-21-22(15(23)24-13)10-7-9-11(6-8(10)17)26-14(20-9)25-5-4-12(18)19/h4,6-7H,5H2,1-3H3", "smiles": "CC(C)(C)C1=NN(C(=O)O1)c2cc3nc(SCC=C(Cl)Cl)sc3cc2Cl"}, {"compound_id": 3434744, "pref_name": "METHYL 2,2-DIMETHYL-2H-CHROMENE-5-CARBOXYLATE ", "inchikey": "LSPJWTLKSRRFNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3/c1-13(2)8-7-9-10(12(14)15-3)5-4-6-11(9)16-13/h4-8H,1-3H3", "smiles": "COC(=O)c1cccc2OC(C)(C)C=Cc12"}, {"compound_id": 3216297, "pref_name": "PENTANAMIDE, N-[2-CHLORO-5-[(HEXADECYLSULFONYL)AMINO]PHENYL]-4,4-DIMETHYL-3-OXO-", "inchikey": "JRLRLQORDCAMLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H49ClN2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-37(35,36)32-24-19-20-25(30)26(22-24)31-28(34)23-27(33)29(2,3)4/h19-20,22,32H,5-18,21,23H2,1-4H3,(H,31,34)", "smiles": "CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cc(NC(=O)CC(=O)C(C)(C)C)c(Cl)cc1"}, {"compound_id": 3255887, "pref_name": "OCTYLPHOSPHONIC ACID", "inchikey": "NJGCRMAPOWGWMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O3P/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H2,9,10,11)", "smiles": "CCCCCCCCP(O)(O)=O"}, {"compound_id": 3218496, "pref_name": "1H-BENZIMIDAZOLE, 2-(METHYLTHIO)-", "inchikey": "OCKJFOHZLXIAAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2S/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3,(H,9,10)", "smiles": "CSc1nc2c([nH]1)cccc2"}, {"compound_id": 2319478, "pref_name": "LINERIXIBAT", "inchikey": "CZGVOBIGEBDYTP-VSGBNLITSA-N", "inchi": "InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1", "smiles": "CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1"}, {"compound_id": 3202053, "pref_name": "5-(1,1-DIMETHYLETHYL)SALICYLIC ACID", "inchikey": "XAICWTLLSRXZPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14/h4-6,12H,1-3H3,(H,13,14)", "smiles": "CC(C)(C)c1ccc(O)c(c1)C(=O)O"}, {"compound_id": 3193261, "pref_name": "3-METHYL-3-(4-METHYLPENT-3-ENYL)OXIRANE-2-CARBOXYLIC ACID", "inchikey": "BLQCRPVVVAHWGF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O3/c1-7(2)5-4-6-10(3)8(13-10)9(11)12/h5,8H,4,6H2,1-3H3,(H,11,12)", "smiles": "O=C(O)C1OC1(C)CCC=C(C)C"}, {"compound_id": 3208928, "pref_name": "METHYL 2,4-DIHYDROXY-3,6-DIMETHYLBENZOATE", "inchikey": "UUQHKWMIDYRWHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3", "smiles": "COC(=O)c1c(C)cc(O)c(C)c1O"}, {"compound_id": 3220957, "pref_name": "1,1-DIMETHYL-5-METHYLENEHEPTYL BUTYRATE", "inchikey": "PGZPJUINMYJERW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-6-9-13(15)16-14(4,5)11-8-10-12(3)7-2/h3,6-11H2,1-2,4-5H3", "smiles": "O=C(OC(C)(C)CCCC(=C)CC)CCC"}, {"compound_id": 3257476, "pref_name": "4-(2-FORMYLVINYL)-2-METHOXYPHENYL ACETATE", "inchikey": "VEKAJHBFBMWJKI-ONEGZZNKSA-N", "inchi": "InChI=1/C12H12O4/c1-9(14)16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,1-2H3", "smiles": "O=CC=CC1=CC=C(OC(=O)C)C(OC)=C1"}, {"compound_id": 3231378, "pref_name": "4-CHLORO-N-DODECYL-1-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "VWWDUUNNMSGWHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32ClNO2/c1-2-3-4-5-6-7-8-9-10-13-16-25-23(27)20-17-21(24)18-14-11-12-15-19(18)22(20)26/h11-12,14-15,17,26H,2-10,13,16H2,1H3,(H,25,27)", "smiles": "CCCCCCCCCCCCNC(=O)c1cc(Cl)c2ccccc2c1O"}, {"compound_id": 3428071, "pref_name": "2-{[1-(2-MERCAPTO-PENTANOYLAMINO)-CYCLOPENTANECARBONYL]-AMINO}-3-(6-THIOPHEN-3-YL-PYRIDIN-3-YL)-PROPIONIC ACID ", "inchikey": "QXMSHRAINFQLIJ-GGYWPGCISA-N", "inchi": "InChI=1S/C23H29N3O4S2/c1-2-5-19(31)20(27)26-23(9-3-4-10-23)22(30)25-18(21(28)29)12-15-6-7-17(24-13-15)16-8-11-32-14-16/h6-8,11,13-14,18-19,31H,2-5,9-10,12H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t18?,19-/m0/s1", "smiles": "CCC[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(nc2)c3ccsc3)C(=O)O"}, {"compound_id": 3203527, "pref_name": "VINYLCYCLOOCTANE", "inchikey": "UPHVHMSLLBDZEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18/c1-2-10-8-6-4-3-5-7-9-10/h2,10H,1,3-9H2", "smiles": "C=CC1CCCCCCC1"}, {"compound_id": 3456174, "pref_name": "1-METHYL-N-(5-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "HPKDSDWDKRSSSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClF3N4O/c1-19-5-7(9(18-19)11(13,14)15)10(20)17-8-3-2-6(12)4-16-8/h2-5H,1H3,(H,16,17,20)", "smiles": "Cn1cc(C(=O)Nc2ccc(Cl)cn2)c(n1)C(F)(F)F"}, {"compound_id": 3226071, "pref_name": "4-CHLOROOCTAN-1-OL", "inchikey": "MMVJPTKAKBJYGU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17ClO/c1-2-3-5-8(9)6-4-7-10/h8,10H,2-7H2,1H3", "smiles": "ClC(CCCO)CCCC"}, {"compound_id": 3205961, "pref_name": "FIBRINS", "inchikey": "BWGVNKXGVNDBDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)", "smiles": "CNC(=O)CNC(=O)CN"}, {"compound_id": 3234692, "pref_name": "BISORCIC", "inchikey": "XUYANFPPYJSBPU-QMMMGPOBSA-N", "inchi": "InChI=1/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)", "smiles": "CC(=O)NCCC[C@H](NC(=O)C)C(=O)O"}, {"compound_id": 3224602, "pref_name": "BENZOIC ACID, 4-CHLORO-3,5-DINITRO-", "inchikey": "PCTFIHOVQYYAMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)", "smiles": "OC(=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3434379, "pref_name": "7-O-MALONYL MACROLACTIN A", "inchikey": "ZJSLOGHFCRASLO-BFRQYJOGSA-N", "inchi": "InChI=1S/C27H36O8/c1-21-13-7-3-2-4-8-14-22(28)19-23(29)15-9-5-10-16-24(35-27(33)20-25(30)31)17-11-6-12-18-26(32)34-21/h2,4-6,8-12,14,16,18,21-24,28-29H,3,7,13,15,17,19-20H2,1H3,(H,30,31)/b4-2+,9-5-,11-6+,14-8+,16-10+,18-12-/t21-,22+,23+,24-/m1/s1", "smiles": "C[C@@H]1CCC\\C=C\\C=C\\[C@H](O)C[C@@H](O)C\\C=C/C=C/[C@H](C\\C=C\\C=C/C(=O)O1)OC(=O)CC(=O)O"}, {"compound_id": 3444406, "pref_name": "3-(2,6,8-TRIHYDROXY-5-OXO-1-PHENYL-2,5-DIHYDRONAPHTHO[2,1-B]FURAN-2-YL)PROPANOIC ACID", "inchikey": "AEXCWNZUQGRKDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16O7/c22-12-8-13-18(14(23)9-12)15(24)10-16-19(13)20(11-4-2-1-3-5-11)21(27,28-16)7-6-17(25)26/h1-5,8-10,22-23,27H,6-7H2,(H,25,26)", "smiles": "OC(=O)CCC1(O)OC2=CC(=O)c3c(O)cc(O)cc3C2=C1c4ccccc4"}, {"compound_id": 3242071, "pref_name": "2-AMINO-1,8-DIHYDROXY-5-(PHENYLAMINO)ANTHRAQUINONE", "inchikey": "TVHDZTXXIBHODC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O4/c21-12-7-6-11-15(19(12)25)20(26)17-14(23)9-8-13(16(17)18(11)24)22-10-4-2-1-3-5-10/h1-9,22-23,25H,21H2", "smiles": "Nc1c(O)c2c(cc1)C(=O)c1c(Nc3ccccc3)ccc(O)c1C2=O"}, {"compound_id": 3207288, "pref_name": "(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(DIAMINOMETHYLIDENEAMINO)PROPYL]-8-[2-(4-HYDROXYPHENYL)ETHYL]-18-[(1E,3E,5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTA-1,3-DIENYL]-1,5,12,19-TETRAMETHYL-2-METHYLIDENE-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAZACYCLOPENTACOSANE-11,22-DICARBOXYLIC ACID", "inchikey": "YQFCSOPLXLDHPK-CWXGWYCISA-N", "inchi": "InChI=1S/C53H74N10O13/c1-29(27-30(2)42(76-8)28-36-13-10-9-11-14-36)16-22-38-31(3)45(66)61-41(51(72)73)24-25-43(65)63(7)34(6)48(69)57-33(5)47(68)60-40(23-19-35-17-20-37(64)21-18-35)50(71)62-44(52(74)75)32(4)46(67)59-39(49(70)58-38)15-12-26-56-53(54)55/h9-11,13-14,16-18,20-22,27,30-33,38-42,44,64H,6,12,15,19,23-26,28H2,1-5,7-8H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,66)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b22-16+,29-27+/t30-,31-,32-,33+,38-,39-,40-,41+,42-,44+/m0/s1", "smiles": "CO[C@H]([C@H](/C=C(/C=C/[C@H]1[C@@H](C(N[C@H](CCC(N(C(C(N[C@@H](C(N[C@H](C(N[C@@H](C(O)=O)[C@H](C)C(N[C@@H](CCCNC(N)=N)C(N1)=O)=O)=O)CCC2=CC=C(O)C=C2)=O)C)=O)=C)C)=O)C(O)=O)=O)C)C)C)CC3=CC=CC=C3"}, {"compound_id": 3244725, "pref_name": "2-AMINOETHYL L-LYSINATE TRIHYDROCHLORIDE", "inchikey": "SAKAHFSYUHWBLG-QTPLPEIMSA-N", "inchi": "InChI=1/C8H19N3O2.3ClH/c9-4-2-1-3-7(11)8(12)13-6-5-10;;;/h7H,1-6,9-11H2;3*1H", "smiles": "Cl.Cl.Cl.O=C(OCCN)C(N)CCCCN"}, {"compound_id": 3201886, "pref_name": "4-(DIBUTYLAMINO)BUTYRONITRILE", "inchikey": "VQPZLDJVFUXXGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24N2/c1-3-5-10-14(11-6-4-2)12-8-7-9-13/h3-8,10-12H2,1-2H3", "smiles": "CCCCN(CCCC)CCCC#N"}, {"compound_id": 3250977, "pref_name": "3-SULFO-5-TRIFLUOROMETHYL PYRIDINE-2-CARBOXYLIC ACID", "inchikey": "WLHJFEWYFFQXFQ-UHFFFAOYSA-N", "smiles": "C1=C(C(=NC=C1C(F)(F)F)C(=O)O)S"}, {"compound_id": 3443408, "pref_name": "6-[5-(THIOPHEN-2-YL)FURAN-2-YL]NICOTINAMIDINE", "inchikey": "CMKBZDXJURFSGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3OS/c15-14(16)9-3-4-10(17-8-9)11-5-6-12(18-11)13-2-1-7-19-13/h1-8H,(H3,15,16)", "smiles": "NC(=N)c1ccc(nc1)c2oc(cc2)c3cccs3"}, {"compound_id": 3223669, "pref_name": "5,6-DIHYDROXY-7,8,4'-TRIMETHOXYFLAVONE", "inchikey": "VPLTZBCCUJNRIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)15(21)17(23-2)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3", "smiles": "COc1ccc(cc1)c1cc(=O)c2c(c(c(c(c2o1)OC)OC)O)O"}, {"compound_id": 3217368, "pref_name": "2,8-DIAMINO-PYRIMIDO(5,4-G)PTERIDINE-4,6(1H, 7H)-DIONE", "inchikey": "RKXYMLOOMRYDON-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N8O2/c9-7-13-3-1(5(17)15-7)11-2-4(12-3)14-8(10)16-6(2)18/h(H6,9,10,12,13,14,15,16,17,18)", "smiles": "C12=C(N=C3C(=N1)C(=O)NC(=N3)N)N=C(NC2=O)N"}, {"compound_id": 2125732, "pref_name": "ALFACALCIDOL", "inchikey": "OFHCOWSQAMBJIW-AVJTYSNKSA-N", "inchi": "InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O"}, {"compound_id": 3439456, "pref_name": "6,8-DIBROMO-2-(3,4,5-TRIMETHOXYPHENYL)-2,3-DIHYDROQUINOLIN-4(1H)-ONE", "inchikey": "BXTVITAVZWKSMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Br2NO4/c1-23-15-4-9(5-16(24-2)18(15)25-3)13-8-14(22)11-6-10(19)7-12(20)17(11)21-13/h4-7,13,21H,8H2,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)C2CC(=O)c3cc(Br)cc(Br)c3N2"}, {"compound_id": 3247859, "pref_name": "CHLOROMETHYL CHLOROSULPHATE", "inchikey": "PJBIHXWYDMFGCV-UHFFFAOYSA-N", "inchi": "InChI=1/CH2Cl2O3S/c2-1-6-7(3,4)5/h1H2", "smiles": "O=S(=O)(Cl)OCCl"}, {"compound_id": 3236806, "pref_name": "2,2',3',4,4',5,5'-HEPTACHLORO-3-BIPHENYLOL", "inchikey": "JCUBQOKFGUXHFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H", "smiles": "OC1=C(Cl)C(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl"}, {"compound_id": 3454531, "pref_name": "(22S,23S)3ALPHA-AMINO-22,23-DIHYDROXY-5ALPHA-STIGMASTAN-6-ONE", "inchikey": "AXERMUVFCAZJHX-VPWRPVHMSA-N", "inchi": "InChI=1S/C29H51NO3/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,32-33H,7-15,30H2,1-6H3/t17-,18+,19-,20-,21+,22-,23-,24+,26-,27-,28+,29+/m0/s1", "smiles": "CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3460624, "pref_name": "(E)-3-(2-CHLORO-5-NITROPHENYL)-1-(1H-PYRROL-2-YL)PROP-2-EN-1-ONE", "inchikey": "KYXZRVWDPKJJNO-ZZXKWVIFSA-N", "inchi": "InChI=1S/C13H9ClN2O3/c14-11-5-4-10(16(18)19)8-9(11)3-6-13(17)12-2-1-7-15-12/h1-8,15H/b6-3+", "smiles": "[O-][N+](=O)c1ccc(Cl)c(\\C=C\\C(=O)c2ccc[nH]2)c1"}, {"compound_id": 3202312, "pref_name": "2H-1,4-BENZOXAZINE, 3,4-DIHYDRO-3-METHYL-", "inchikey": "ZZLHZRRZJWMQOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c1-10-6-8-4-2-3-5-9(8)11-7-10/h2-5H,6-7H2,1H3", "smiles": "CN1COc2ccccc2C1"}, {"compound_id": 3207996, "pref_name": "ETHYL PHENYLACETATE", "inchikey": "DULCUDSUACXJJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "smiles": "CCOC(=O)Cc1ccccc1"}, {"compound_id": 3436579, "pref_name": "2-HYDROXY-2-(3-METHYLBUT-2-ENYL)-2H-INDENE-1,3-DIONE", "inchikey": "FDIGUUCEGIFTHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O3/c1-9(2)7-8-14(17)12(15)10-5-3-4-6-11(10)13(14)16/h3-7,17H,8H2,1-2H3", "smiles": "CC(=CCC1(O)C(=O)c2ccccc2C1=O)C"}, {"compound_id": 3213915, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2,4-DICHLORO-", "inchikey": "HVNFHSIIPHSECS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Cl)cc1Cl"}, {"compound_id": 3255685, "pref_name": "1,2-HYDRAZINEDICARBOXYLIC ACID, DIETHYL ESTER", "inchikey": "JXMLAPZRDDWRRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O4/c1-3-11-5(9)7-8-6(10)12-4-2/h3-4H2,1-2H3,(H,7,9)(H,8,10)", "smiles": "CCOC(=O)NNC(=O)OCC"}, {"compound_id": 3426574, "pref_name": "3-(6-DIMETHYLAMINO-PURIN-9-YLMETHYL)-PHENOL ", "inchikey": "PFYTWQFOUDHUPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5O/c1-18(2)13-12-14(16-8-15-13)19(9-17-12)7-10-4-3-5-11(20)6-10/h3-6,8-9,20H,7H2,1-2H3", "smiles": "CN(C)c1ncnc2c1ncn2Cc3cccc(O)c3"}, {"compound_id": 3233201, "pref_name": "3-(2,2,2-TRIMETHYLHYDRAZINE)PROPIONATE", "inchikey": "PVBQYTCFVWZSJK-UHFFFAOYSA-O", "inchi": "InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3/p+1", "smiles": "C[N+](C)(C)NCCC([O-])=O"}, {"compound_id": 3440361, "pref_name": "(E)-N-(4-((BUTOXYIMINO)METHYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "LQFIRIQBWKKNKV-WSDLNYQXSA-N", "inchi": "InChI=1S/C19H19F2N3O3/c1-2-3-11-27-22-12-13-7-9-14(10-8-13)23-19(26)24-18(25)17-15(20)5-4-6-16(17)21/h4-10,12H,2-3,11H2,1H3,(H2,23,24,25,26)/b22-12+", "smiles": "CCCCO\\N=C\\c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3255418, "pref_name": "N-[4-[[4-[[4-[[1-AMINO-8-HYDROXY-3,6-DISULPHO-7-[(4-SULPHOPHENYL)AZO]-2-NAPHTHYL]AZO]BENZOYL]AMINO]PHENYL]AZO]-3-HYDROXYPHENYL]GLYCINE", "inchikey": "UIZJFJWXQBPDDY-UHFFFAOYSA-N", "inchi": "InChI=1/C37H29N9O14S3/c38-33-32-20(16-30(63(58,59)60)35(36(32)50)46-43-24-9-12-26(13-10-24)61(52,53)54)15-29(62(55,56)57)34(33)45-42-22-3-1-19(2-4-22)37(51)40-21-5-7-23(8-6-21)41-44-27-14-11-25(17-28(27)47)39-18-31(48)49/h1-17,39,47,50H,18,38H2,(H,40,51)(H,48,49)(H,52,53,54)(H,55,56,57)(H,58,59,60)", "smiles": "Oc6cc(ccc6N=Nc5ccc(NC(=O)c4ccc(N=Nc3c(cc2cc(c(N=Nc1ccc(cc1)S(O)(=O)=O)c(O)c2c3N)S(O)(=O)=O)S(O)(=O)=O)cc4)cc5)NCC(O)=O"}, {"compound_id": 3235715, "pref_name": "(E)-3,7-DIMETHYLOCT-2-ENYL ACETATE", "inchikey": "LZLOAANJNAQPIH-DHZHZOJOSA-N", "inchi": "InChI=1/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h8,10H,5-7,9H2,1-4H3", "smiles": "O=C(OCC=C(C)CCCC(C)C)C"}, {"compound_id": 3210689, "pref_name": "1,2-ETHANEDIAMINE, N,N'-DIETHYL-N,N'-DIMETHYL-", "inchikey": "BWTBHGDNJBIYAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2/c1-5-9(3)7-8-10(4)6-2/h5-8H2,1-4H3", "smiles": "CCN(C)CCN(C)CC"}, {"compound_id": 3202529, "pref_name": "PEXIGANAN", "inchikey": "DNTVNGJSMLPWQF-CVJDLQKLSA-N", "inchi": "InChI=1S/C122H210N32O22/c1-13-78(10)103(153-99(155)71-132)121(175)135-73-101(157)139-86(49-25-34-58-125)110(164)152-97(69-82-43-19-15-20-44-82)119(173)150-94(66-75(4)5)117(171)145-90(53-29-38-62-129)113(167)142-87(50-26-35-59-126)109(163)137-79(11)105(159)141-88(51-27-36-60-127)112(166)143-91(54-30-39-63-130)114(168)151-96(68-81-41-17-14-18-42-81)107(161)134-72-100(156)138-85(48-24-33-57-124)108(162)136-80(12)106(160)147-98(70-83-45-21-16-22-46-83)120(174)154-102(77(8)9)122(176)146-92(55-31-40-64-131)115(169)148-95(67-76(6)7)118(172)149-93(65-74(2)3)116(170)144-89(52-28-37-61-128)111(165)140-84(104(133)158)47-23-32-56-123/h14-22,41-46,74-80,84-98,102-103H,13,23-40,47-73,123-132H2,1-12H3,(H2,133,158)(H,134,161)(H,135,175)(H,136,162)(H,137,163)(H,138,156)(H,139,157)(H,140,165)(H,141,159)(H,142,167)(H,143,166)(H,144,170)(H,145,171)(H,146,176)(H,147,160)(H,148,169)(H,149,172)(H,150,173)(H,151,168)(H,152,164)(H,153,155)(H,154,174)/t78-,79-,80-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,102-,103-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O.CC(O)=O"}, {"compound_id": 3222294, "pref_name": "2-PROPENOIC ACID, 2-[2-(ETHENYLOXY)ETHOXY]ETHYL ESTER", "inchikey": "URQQDYIVGXOEDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O4/c1-3-9(10)13-8-7-12-6-5-11-4-2/h3-4H,1-2,5-8H2", "smiles": "C=COCCOCCOC(=O)C=C"}, {"compound_id": 3209565, "pref_name": "ONTIANIL", "inchikey": "KBMXZBWIWSRALH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClNO2S/c14-8-4-6-9(7-5-8)15-13(18)12-10(16)2-1-3-11(12)17/h4-7,12H,1-3H2,(H,15,18)", "smiles": "Clc1ccc(NC(=S)C2C(=O)CCCC2=O)cc1"}, {"compound_id": 3197994, "pref_name": "HEXACOSYL GLYCOL", "inchikey": "IFWQSSUUCVSCSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28)25-27/h26-28H,2-25H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC(O)CO"}, {"compound_id": 3446365, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(4''-CHLORO)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "OLKAHVVUDOZSQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19ClN2/c28-21-15-17-22(18-16-21)30-26(20-11-5-2-6-12-20)27(30)23-13-7-8-14-24(23)29-25(27)19-9-3-1-4-10-19/h1-18,26H", "smiles": "Clc1ccc(cc1)N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3245565, "pref_name": "N,N''-(METHYL-M-PHENYLENE)BIS[N'-(1-METHYLTETRADECYL)UREA]", "inchikey": "FXELAOIQWZLGSE-UHFFFAOYSA-N", "inchi": "InChI=1/C39H72N4O2/c1-6-8-10-12-14-16-18-20-22-24-26-29-33(3)40-38(44)42-36-31-28-32-37(35(36)5)43-39(45)41-34(4)30-27-25-23-21-19-17-15-13-11-9-7-2/h28,31-34H,6-27,29-30H2,1-5H3,(H2,40,42,44)(H2,41,43,45)", "smiles": "O=C(NC1=CC=CC(NC(=O)NC(C)CCCCCCCCCCCCC)=C1C)NC(C)CCCCCCCCCCCCC"}, {"compound_id": 3211390, "pref_name": "1,1,2,2-TETRACHLOROETHYLSULFENYL CHLORIDE", "inchikey": "LCVOCDOSGJHZFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HCl5S/c3-1(4)2(5,6)8-7/h1H", "smiles": "ClSC(Cl)(Cl)C(Cl)Cl"}, {"compound_id": 3257635, "pref_name": "NG-MONOMETHYL-L-ARGINE", "inchikey": "NTNWOCRCBQPEKQ-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1", "smiles": "CNC(=N)NCCC[C@H](N)C(=O)O"}, {"compound_id": 2128617, "pref_name": "VALNOCTAMIDE", "inchikey": "QRCJOCOSPZMDJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)", "smiles": "CCC(C)C(CC)C(N)=O"}, {"compound_id": 3436025, "pref_name": "N-((9-AMINO-6,7-DIMETHOXY-2,3-DIHYDRO-1H-CYCLOPENTA[B]QUINOLIN-2-YL)METHYL)FURAN-3-CARBOXAMIDE", "inchikey": "MXFRFAKAWOQMMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O4/c1-25-17-7-14-16(8-18(17)26-2)23-15-6-11(5-13(15)19(14)21)9-22-20(24)12-3-4-27-10-12/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H2,21,23)(H,22,24)", "smiles": "COc1cc2nc3CC(CNC(=O)c4cocc4)Cc3c(N)c2cc1OC"}, {"compound_id": 3199218, "pref_name": "4,4'-DICHLOROBIPHENYL", "inchikey": "YTBRNEUEFCNVHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H", "smiles": "Clc1ccc(cc1)-c1ccc(Cl)cc1"}, {"compound_id": 3433874, "pref_name": "3-(4-METHYLFURAN-3-YL)PROPYL PROPIONATE", "inchikey": "HCZHNCQPCBZBBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O3/c1-3-11(12)14-6-4-5-10-8-13-7-9(10)2/h7-8H,3-6H2,1-2H3", "smiles": "CCC(=O)OCCCc1cocc1C"}, {"compound_id": 3229956, "pref_name": "2-METHYLENEHEXANAL", "inchikey": "IWEWQGKFUYQGSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O/c1-3-4-5-7(2)6-8/h6H,2-5H2,1H3", "smiles": "CCCCC(=C)C=O"}, {"compound_id": 3243039, "pref_name": "METHYL 17-(2-HYDROXYETHYL)-3,13-DIAZAPENTACYCLO[13.3.1.02,10.04,9.013,18]NONADECA-2(10),4,6,8-TETRAENE-1-CARBOXYLATE", "inchikey": "FRCVRUHRFLXLAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O3/c1-26-20(25)21-11-13-10-14(7-9-24)19(21)23(12-13)8-6-16-15-4-2-3-5-17(15)22-18(16)21/h2-5,13-14,19,22,24H,6-12H2,1H3", "smiles": "COC(=O)C12CC3CC(CCO)C2N(CCc2c4ccccc4[nH]c12)C3"}, {"compound_id": 3204732, "pref_name": "1-HEPTYN-3-OL", "inchikey": "SHSFXAVQBIEYMK-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h2,7-8H,3,5-6H2,1H3/t7-/m0/s1", "smiles": "CCCCC(O)C#C"}, {"compound_id": 3209249, "pref_name": "3-(DIMETHOXYMETHYL)-1,1-DIMETHOXYPENTANE", "inchikey": "SVZYBMYDBLEYPG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O4/c1-6-8(10(13-4)14-5)7-9(11-2)12-3/h8-10H,6-7H2,1-5H3", "smiles": "O(C)C(OC)CC(CC)C(OC)OC"}, {"compound_id": 3208958, "pref_name": "1-(3-CHLOROPHENYL)PIPERAZINE", "inchikey": "VHFVKMTVMIZMIK-UHFFFAOYSA-N", "inchi": 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"pref_name": "N-PHENYLACRYLAMIDE", "inchikey": "BPCNEKWROYSOLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-2-9(11)10-8-6-4-3-5-7-8/h2-7H,1H2,(H,10,11)", "smiles": "C=CC(=O)Nc1ccccc1"}, {"compound_id": 2128688, "pref_name": "VOLIXIBAT", "inchikey": "ULVBLFBUTQMAGZ-RTNCXNSASA-N", "inchi": "InChI=1S/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50)/t29-,31-,32-,33-,34+,35-,36-,38-/m1/s1", "smiles": "CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O"}, {"compound_id": 3436891, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3-METHYL-4-(2''-CHLOROPHENYLHYDRAZONO)-2-PYRAZOLIN-5-ONE", "inchikey": "NZXNZNLKRCUGGY-PXLXIMEGSA-N", "inchi": "InChI=1S/C17H11Cl2N5OS/c1-9-15(22-21-12-5-3-2-4-11(12)19)16(25)24(23-9)17-20-13-7-6-10(18)8-14(13)26-17/h2-8,21H,1H3/b22-15+", "smiles": "CC1=NN(C(=O)/C/1=N/Nc2ccccc2Cl)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3442964, "pref_name": "2-AMINO-N-[2-(3,4,6,7,12,12A-HEXAHYDRO-1H-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOL-2-YL)-ETHYL]-BENZAMIDE", "inchikey": "WJUYRTWKWMESCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N5O/c24-20-7-3-1-6-18(20)23(29)25-9-10-27-11-12-28-15-22-19(13-16(28)14-27)17-5-2-4-8-21(17)26-22/h1-8,16,26H,9-15,24H2,(H,25,29)", "smiles": "Nc1ccccc1C(=O)NCCN2CCN3Cc4[nH]c5ccccc5c4CC3C2"}, {"compound_id": 3197820, "pref_name": "BIS(DODECYLPHENYL) DISULPHIDE", "inchikey": "AMXRGFIIUOZHFO-UHFFFAOYSA-N", "inchi": "InChI=1/C36H58S2/c1-3-5-7-9-11-13-15-17-19-21-27-33-29-23-25-31-35(33)37-38-36-32-26-24-30-34(36)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32H,3-22,27-28H2,1-2H3", "smiles": "S(SC=1C=CC=CC1CCCCCCCCCCCC)C=2C=CC=CC2CCCCCCCCCCCC"}, {"compound_id": 3252205, "pref_name": "2,5-DICHLOROPHENOXYACETIC ACID", "inchikey": "YVPLLFUCNGVUAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O3/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)", "smiles": "OC(=O)COc1cc(Cl)ccc1Cl"}, {"compound_id": 3251990, "pref_name": "KETIPRAMINE", "inchikey": "PXHIRIWYXDUSMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O/c1-20(2)12-7-13-21-17-10-5-3-8-15(17)14-19(22)16-9-4-6-11-18(16)21/h3-6,8-11H,7,12-14H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2CC(=O)c3ccccc13"}, {"compound_id": 3225060, "pref_name": "1,4-CYCLOHEXANEDIONE", "inchikey": "DCZFGQYXRKMVFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2", "smiles": "O=C1CCC(=O)CC1"}, {"compound_id": 3437559, "pref_name": "5-((4-(DIMETHYLAMINO)PHENYLAMINO)((4-ISOBUTYLBENZYL)(TRIDECAN-7-YL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "RVBDDUYJLFUJEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H59N3O4/c1-9-11-13-15-17-34(18-16-14-12-10-2)42(28-31-21-19-30(20-22-31)27-29(3)4)36(35-37(43)45-39(5,6)46-38(35)44)40-32-23-25-33(26-24-32)41(7)8/h19-26,29,34,40H,9-18,27-28H2,1-8H3", "smiles": "CCCCCCC(CCCCCC)N(Cc1ccc(CC(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3)N(C)C"}, {"compound_id": 3437168, "pref_name": "(2R,3R,4S,5R)-2-(6-((3,4-DIHYDRONAPHTHALEN-1-YL)METHYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "BEPRQXGEYGEJMG-QTQZEZTPSA-N", "inchi": "InChI=1S/C21H23N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-25-16-19(23-10-24-20(16)26)22-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,6-7,10-11,15,17-18,21,27-29H,3,5,8-9H2,(H,22,23,24)/t15-,17-,18-,21-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC4=CCCc5ccccc45)ncnc23"}, {"compound_id": 3207819, "pref_name": "17-METHYLTESTOSTERONE", "inchikey": "GCKMFJBGXUYNAG-HLXURNFRSA-N", "inchi": "InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1", "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3197366, "pref_name": "3-(3,4-DIMETHOXYPHENYL)ACRYLONITRILE", "inchikey": "WGPTVEZJYRFEGT-ONEGZZNKSA-N", "inchi": "InChI=1/C11H11NO2/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-6,8H,1-2H3", "smiles": "N#CC=CC1=CC=C(OC)C(OC)=C1"}, {"compound_id": 3203711, "pref_name": "PERPHENAZINE SULFOXIDE", "inchikey": "WXJXTMQMAOYROI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26ClN3O2S/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)28(21)27)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2", "smiles": "c1ccc2c(c1)N(CCCN1CCN(CC1)CCO)c1cc(ccc1S2=O)Cl"}, {"compound_id": 3226027, "pref_name": "OCTACOSYLOXIRANE", "inchikey": "RTUMGNFSOFMUTE-UHFFFAOYSA-N", "inchi": "InChI=1/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-29-31-30/h30H,2-29H2,1H3", "smiles": "O1CC1CCCCCCCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2319905, "pref_name": "FLUCLORONIDE", "inchikey": "NJNWEGFJCGYWQT-VSXGLTOVSA-N", "inchi": "InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@]2(C(=O)CO)O1"}, {"compound_id": 3200945, "pref_name": "3,3,5-TRIMETHYLCYCLOHEXYL N-ACETYLANTHRANILATE", "inchikey": "ZHKXQINATDRSHN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H25NO3/c1-12-9-14(11-18(3,4)10-12)22-17(21)15-7-5-6-8-16(15)19-13(2)20/h5-8,12,14H,9-11H2,1-4H3,(H,19,20)", "smiles": "O=C(OC1CC(C)CC(C)(C)C1)C=2C=CC=CC2NC(=O)C"}, {"compound_id": 3242048, "pref_name": "5-METHYL-5-NONANOL", "inchikey": "AGSIGVZAVLOKLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O/c1-4-6-8-10(3,11)9-7-5-2/h11H,4-9H2,1-3H3", "smiles": "CCCCC(C)(O)CCCC"}, {"compound_id": 3455334, "pref_name": "2-CHLORO-N-(2,6-DIMETHYLPHENYL)-N-(1-(1-METHYL-1H-PYRROL-2-YL)VINYL)ACETAMIDE", "inchikey": "UZPYPLIAJOSLEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2O/c1-12-7-5-8-13(2)17(12)20(16(21)11-18)14(3)15-9-6-10-19(15)4/h5-10H,3,11H2,1-2,4H3", "smiles": "Cc1cccc(C)c1N(C(=O)CCl)C(=C)c2cccn2C"}, {"compound_id": 3235662, "pref_name": "CHLORTOLURON BENZOIC ACID (CGA 15140)", "inchikey": "RXKVDCNQFKONLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2O3/c1-13(2)10(16)12-6-3-4-7(9(14)15)8(11)5-6/h3-5H,1-2H3,(H,12,16)(H,14,15)", "smiles": "CN(C)C(=O)Nc1ccc(C(O)=O)c(Cl)c1"}, {"compound_id": 3245728, "pref_name": "NIFLUMIC ACID MET 42 -515", "inchikey": "RJFNQYPFEBYFNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20F3N3O9/c22-21(23,24)9-3-1-4-10(7-9)27-17-11(5-2-6-25-17)18(32)26-8-12(28)35-20-15(31)13(29)14(30)16(36-20)19(33)34/h1-7,13-16,20,29-31H,8H2,(H,25,27)(H,26,32)(H,33,34)", "smiles": "FC(F)(c1cc(Nc2ncccc2C(NCC(OC3C(O)C(O)C(O)C(C(O)=O)O3)=O)=O)ccc1)F"}, {"compound_id": 3453082, "pref_name": "4-(4-CHLOROPHENOXY)METHYL-2-[2-(4-CHLOROPHENOXYMETHYL)PHENYL]-[1,3]-THIAZOLE", "inchikey": "RAPVBVBUKWAQBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17Cl2NO2S/c24-17-5-9-20(10-6-17)27-13-16-3-1-2-4-22(16)23-26-19(15-29-23)14-28-21-11-7-18(25)8-12-21/h1-12,15H,13-14H2", "smiles": "Clc1ccc(OCc2csc(n2)c3ccccc3COc4ccc(Cl)cc4)cc1"}, {"compound_id": 3438037, "pref_name": "2-(2-BROMOBENZYLTHIO)-4-(4-ISOPROPYLPHENYL)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "PRMFBFGQABGESC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18BrN3OS/c1-13(2)14-7-9-15(10-8-14)19-17(11-23)20(26)25-21(24-19)27-12-16-5-3-4-6-18(16)22/h3-10,13H,12H2,1-2H3,(H,24,25,26)", "smiles": "CC(C)c1ccc(cc1)C2=C(C#N)C(=O)NC(=N2)SCc3ccccc3Br"}, {"compound_id": 3437143, "pref_name": "N-PROPYL-3-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)PROPANAMIDE", "inchikey": "XDHCFDUNBNKTIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O2S/c1-2-6-15-11(18)5-8-20-13-17-16-12(19-13)10-4-3-7-14-9-10/h3-4,7,9H,2,5-6,8H2,1H3,(H,15,18)", "smiles": "CCCNC(=O)CCSc1oc(nn1)c2cccnc2"}, {"compound_id": 3442826, "pref_name": "4-ACETYL-2-(4'-METHOXY)PHENYL-5-METHYL-1-VINYL-2,3-DIHYDRO-1H-1,2,3-TRIAZOLE", "inchikey": "ZQEPOXKYQQJAKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O2/c1-5-16-10(2)14(11(3)18)15-17(16)12-6-8-13(19-4)9-7-12/h5-9,15H,1H2,2-4H3", "smiles": "COc1ccc(cc1)N2NC(=C(C)N2C=C)C(=O)C"}, {"compound_id": 3427045, "pref_name": "2-ACETYL-N-(3,5-DICHLOROPYRIDIN-4-YL)-7-METHOXYBENZOFURAN-4-CARBOXAMIDE ", "inchikey": "IURSWTQMXOIIAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N2O4/c1-8(22)14-5-10-9(3-4-13(24-2)16(10)25-14)17(23)21-15-11(18)6-20-7-12(15)19/h3-7H,1-2H3,(H,20,21,23)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3cc(oc13)C(=O)C"}, {"compound_id": 3212654, "pref_name": "METHENAMINE ALLYLOIODIDE", "inchikey": "GICBAHNYFYTOCG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17N4/c1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h2H,1,3-9H2/q+1", "smiles": "C=CC[N+]12CN3CN(CN(C3)C1)C2"}, {"compound_id": 3215586, "pref_name": "4-HYDROXY-2-PYRIDONE", "inchikey": "ZEZJPIDPVXJEME-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)", "smiles": "OC1=NC=CC(O)=C1"}, {"compound_id": 3454882, "pref_name": "N2-(2,5-DIMETHYLPHENYL)-N3,N3-DIETHYL-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "ONYKKGGWBPJBNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4O2/c1-7-24(8-2)20(26)18-17(21-14(5)15(6)22-18)19(25)23-16-11-12(3)9-10-13(16)4/h9-11H,7-8H2,1-6H3,(H,23,25)", "smiles": "CCN(CC)C(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3446821, "pref_name": "5-HYDROXY-14-NOREUDESM-11-EN-3-ONE", "inchikey": "IPKALXMMEORCDC-MRVWCRGKSA-N", "inchi": "InChI=1S/C14H22O2/c1-10(2)11-4-6-13(3)7-5-12(15)9-14(13,16)8-11/h11,16H,1,4-9H2,2-3H3/t11-,13-,14-/m1/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(C)CCC(=O)C[C@]2(O)C1"}, {"compound_id": 3206748, "pref_name": "3-CYCLOPENTYL-1-METHYL-1H-INDOLE-6-CARBOXYLIC ACID METHYL ESTER", "inchikey": "VGKAMBRJOFZVFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO2/c1-17-10-14(11-5-3-4-6-11)13-8-7-12(9-15(13)17)16(18)19-2/h7-11H,3-6H2,1-2H3", "smiles": "COC(=O)c1ccc2c(cn(C)c2c1)C1CCCC1"}, {"compound_id": 3248539, "pref_name": "N'-(N-METHYL-4-PIPERIDYL)ACETOHYDRAZIDE", "inchikey": "JDZQCVNSMIOFBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N3O/c1-7(12)9-10-8-3-5-11(2)6-4-8/h8,10H,3-6H2,1-2H3,(H,9,12)", "smiles": "CN1CCC(CC1)NNC(=O)C"}, {"compound_id": 3122888, "pref_name": "SELENIC ACID", "inchikey": "QYHFIVBSNOWOCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)", "smiles": "O=[Se](=O)(O)O"}, {"compound_id": 3207284, "pref_name": "2-(NITROMETHYLIDENE)-1,3-THIAZOLIDINE", "inchikey": "YYWCUEJKOWKCMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2O2S/c7-6(8)3-4-5-1-2-9-4/h1-3H2", "smiles": "[O-][N+](=O)C=C1NCCS1;[H]C(=C1NCCS1)N(=O)=O"}, {"compound_id": 3202010, "pref_name": "PHENANTHRENE, 2,5-DIMETHYL-", "inchikey": "ANBPQRLLOPVKIG-UHFFFAOYSA-N", "smiles": "CC1=C2C3=CC=C(C)C=C3C=CC2=CC=C1"}, {"compound_id": 3254009, "pref_name": "C10 ALCOHOL, 10 EO MULTIBRANCHED (TRIMER-PROPEN-OXO-ALCOHOL)", "inchikey": "SEWFNCXOXGOIKA-QUKKLUBMSA-N", "inchi": "InChI=1S/C39H74O17/c1-2-3-4-5-6-7-8-9-16-44-20-21-45-22-23-46-24-25-47-26-27-48-28-29-49-30-31-50-32-33-54-38(52-18-11-14-41)35-56-39(53-19-12-15-42)36-55-37(34-43)51-17-10-13-40/h10-12,17-19,37-43H,2-9,13-16,20-36H2,1H3/b17-10+,18-11+,19-12+", "smiles": "OCC(O/C=C/CO)OCC(O/C=C/CO)OCC(O/C=C/CO)OCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCC"}, {"compound_id": 2320118, "pref_name": "PAVINETANT", "inchikey": "QYTBBBAHNIWFOD-NRFANRHFSA-N", "inchi": "InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1", "smiles": "CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1"}, {"compound_id": 3235285, "pref_name": "INDAN-4-OL", "inchikey": "DPHNJPUOMLRELT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c10-9-6-2-4-7-3-1-5-8(7)9/h2,4,6,10H,1,3,5H2", "smiles": "Oc1cccc2c1CCC2"}, {"compound_id": 3239994, "pref_name": "OCTYL (R)-2-(4-CHLORO-2-METHYLPHENOXY)PROPIONATE", "inchikey": "QWQMRXFSCXUHMR-OAHLLOKOSA-N", "inchi": "InChI=1S/C18H27ClO3/c1-4-5-6-7-8-9-12-21-18(20)15(3)22-17-11-10-16(19)13-14(17)2/h10-11,13,15H,4-9,12H2,1-3H3/t15-/m1/s1", "smiles": "CCCCCCCCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1C"}, {"compound_id": 3246363, "pref_name": "PROPANOIC ACID, 2-HYDROXY-, 5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL ESTER", "inchikey": "UJNOLBSYLSYIBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3", "smiles": "CC(C)C1CCC(C)CC1OC(=O)C(C)O"}, {"compound_id": 3458570, "pref_name": "1-(2-HYDROXYETHOXY)-5-METHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "JQBMJKDHEHIEFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O4S/c1-9-11(17)14-13(18)15(19-8-7-16)12(9)20-10-5-3-2-4-6-10/h2-6,16H,7-8H2,1H3,(H,14,17,18)", "smiles": "CC1=C(Sc2ccccc2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3220549, "pref_name": "2-HYDROXYACETOPHENONE", "inchikey": "JECYUBVRTQDVAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3", "smiles": "CC(=O)c1c(O)cccc1"}, {"compound_id": 3443056, "pref_name": "7-CHLORO-1-CYCLOPROPYL-6-FLUORO-N'-(4-HYDROXY-3-METHOXYBENZYLIDENE)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "JVHLIJJNTIUCDU-OPVMPGTRSA-N", "inchi": "InChI=1S/C21H17ClFN3O4/c1-30-19-6-11(2-5-18(19)27)9-24-25-21(29)14-10-26(12-3-4-12)17-8-15(22)16(23)7-13(17)20(14)28/h2,5-10,12,27H,3-4H2,1H3,(H,25,29)/b24-9-", "smiles": "COc1cc(\\C=N/NC(=O)C2=CN(C3CC3)c4cc(Cl)c(F)cc4C2=O)ccc1O"}, {"compound_id": 3210649, "pref_name": "ISO-C13 ALCOHOL, 13 EO", "inchikey": "LGACXFJKZJCJSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H80O14/c1-39(2)11-9-7-5-3-4-6-8-10-13-41-15-17-43-19-21-45-23-25-47-27-29-49-31-33-51-35-37-53-38-36-52-34-32-50-30-28-48-26-24-46-22-20-44-18-16-42-14-12-40/h39-40H,3-38H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3220540, "pref_name": "DISODIUM 4-AMINO-5-HYDROXY-3,6-BIS[[4-[(4-HYDROXYPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "DNVHYHYYCPBMDM-UHFFFAOYSA-L", "inchi": "InChI=1/C34H25N9O9S2.2Na/c35-31-30-19(17-28(53(47,48)49)32(31)42-40-22-5-1-20(2-6-22)36-38-24-9-13-26(44)14-10-24)18-29(54(50,51)52)33(34(30)46)43-41-23-7-3-21(4-8-23)37-39-25-11-15-27(45)16-12-25;;/h1-18,44-46H,35H2,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(N=NC4=CC=C(O)C=C4)C=C3)C(N)=C2C(O)=C1N=NC5=CC=C(N=NC6=CC=C(O)C=C6)C=C5)S(=O)(=O)[O-]"}, {"compound_id": 3250250, "pref_name": "EUGENYL PHENYLACETATE", "inchikey": "JEEUACXJJPNYOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3", "smiles": "COc1cc(CC=C)ccc1OC(=O)Cc2ccccc2"}, {"compound_id": 3209621, "pref_name": "2,3,3',4',5',6-HEXACHLOROBIPHENYL", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)10(6)5-3-8(15)11(17)9(16)4-5/h1-4H", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1"}, {"compound_id": 3440172, "pref_name": "DICYCLOHEXYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "ZSDLUYOEQOTVHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32ClN3O4/c1-14-18(23(29)31-16-9-5-3-6-10-16)20(21-22(25)27-13-26-21)19(15(2)28-14)24(30)32-17-11-7-4-8-12-17/h13,16-17,20,28H,3-12H2,1-2H3,(H,26,27)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)OC2CCCCC2)c3[nH]cnc3Cl)C(=O)OC4CCCCC4"}, {"compound_id": 3431866, "pref_name": "FORAMSULFURON", "inchikey": "PXDNXJSDGQBLKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1"}, {"compound_id": 3249118, "pref_name": "[(6,7-DICHLORO-2,3-DIHYDRO-2-METHYL-1-OXO-2-PHENYL-1H-INDEN-5-YL)OXY]ACETIC ACID", "inchikey": "PRKWVSHZYDOZLP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14Cl2O4/c1-18(11-5-3-2-4-6-11)8-10-7-12(24-9-13(21)22)15(19)16(20)14(10)17(18)23/h2-7H,8-9H2,1H3,(H,21,22)", "smiles": "CC1(Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O)c3ccccc3"}, {"compound_id": 3438615, "pref_name": "1-BIPHENYLYL-3-(4''-CHLOROPHENYL)-2-PROPEN-1-ONE", "inchikey": "ITOPRUNXNYEDGQ-OVCLIPMQSA-N", "inchi": "InChI=1S/C21H15ClO/c22-20-13-6-16(7-14-20)8-15-21(23)19-11-9-18(10-12-19)17-4-2-1-3-5-17/h1-15H/b15-8+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc(cc2)c3ccccc3)cc1"}, {"compound_id": 3449999, "pref_name": "4-MESITYL-1-(METHOXYMETHOXY)-2,2-DIMETHYL-5-OXO-2,5-DIHYDRO-1H-PYRROL-3-YL 3,3-DIMETHYLBUTANOATE", "inchikey": "JABMUOVHAIPAOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33NO5/c1-14-10-15(2)18(16(3)11-14)19-20(29-17(25)12-22(4,5)6)23(7,8)24(21(19)26)28-13-27-9/h10-11H,12-13H2,1-9H3", "smiles": "COCON1C(=O)C(=C(OC(=O)CC(C)(C)C)C1(C)C)c2c(C)cc(C)cc2C"}, {"compound_id": 3252094, "pref_name": "HEPTADECAN-6-ONE", "inchikey": "LRVKCBZAFZUCCB-UHFFFAOYSA-N", "inchi": 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"JYSOWGQLFNJWQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClN3O3S/c1-16(9-5-3-2-4-6-9)12(18)10-11(14)15-13-17(10)7-8-21(13,19)20/h2-6H,7-8H2,1H3", "smiles": "CN(C(=O)c1c(Cl)nc2n1CCS2(=O)=O)c3ccccc3"}, {"compound_id": 3258290, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-(4-PENTYLPHENOXY)-", "inchikey": "FMJLZDIPOPILLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23NO4/c1-2-3-4-7-15-10-12-16(13-11-15)30-20-14-19(27)21-22(23(20)26)25(29)18-9-6-5-8-17(18)24(21)28/h5-6,8-14,27H,2-4,7,26H2,1H3", "smiles": "CCCCCc1ccc(Oc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)cc1"}, {"compound_id": 3250083, "pref_name": "ETHYL 1,4-DIOXA-8-AZASPIRO(4.5)DECANE-8-CARBOXYLATE", "inchikey": "MZUDIFKBLVBMPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO4/c1-2-13-9(12)11-5-3-10(4-6-11)14-7-8-15-10/h2-8H2,1H3", "smiles": "CCOC(=O)N1CCC2(CC1)OCCO2"}, {"compound_id": 3451653, "pref_name": "4'-METHOXYKAEMPFEROL 3-O-[ALPHA-L-RHAMNOPYRANOSYL-(1->3)-(2-O-E-P-COUMAROYL)]BETA-D-GLUCOPYRANOSIDE-7-O-(4-O-E-P-COUMAROYL)ALPHA-L-RHAMNOPYRANOSIDE", "inchikey": "FZVABZZFBZABBP-XAGLQMQWSA-N", "inchi": "InChI=1S/C52H54O23/c1-23-38(59)41(62)43(64)51(67-23)74-47-39(60)34(22-53)71-52(49(47)73-36(58)19-9-26-6-14-29(55)15-7-26)75-48-40(61)37-32(56)20-31(21-33(37)70-46(48)27-10-16-30(66-3)17-11-27)69-50-44(65)42(63)45(24(2)68-50)72-35(57)18-8-25-4-12-28(54)13-5-25/h4-21,23-24,34,38-39,41-45,47,49-56,59-60,62-65H,22H2,1-3H3/b18-8+,19-9+/t23-,24-,34+,38-,39+,41+,42-,43+,44+,45-,47-,49+,50-,51-,52-/m0/s1", "smiles": "COc1ccc(cc1)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)\\C=C\\c5ccc(O)cc5)C(=O)c6c(O)cc(O[C@@H]7O[C@@H](C)[C@H](OC(=O)\\C=C\\c8ccc(O)cc8)[C@@H](O)[C@H]7O)cc6O2"}, {"compound_id": 3457284, "pref_name": "METHYL(1S,3S)-2,2-DIMETHYL-3-[(E)-2-(4-NITROPHENYL)VINYL]CYCLOPROPANE-1-CARBOXYLATE", "inchikey": "DQPAPFOAUVUXTR-YSDIBMRGSA-N", "inchi": "InChI=1S/C15H17NO4/c1-15(2)12(13(15)14(17)20-3)9-6-10-4-7-11(8-5-10)16(18)19/h4-9,12-13H,1-3H3/b9-6+/t12-,13+/m0/s1", "smiles": "COC(=O)[C@H]1[C@H](\\C=C\\c2ccc(cc2)[N+](=O)[O-])C1(C)C"}, {"compound_id": 3433253, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((2-ISOPROPOXYTHIAZOL-5-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "BBOPIAKKFZSGEJ-BUHFOSPRSA-N", "inchi": "InChI=1S/C16H23N3O4S2/c1-5-21-6-7-22-15(20)13(8-17)14(24-4)18-9-12-10-19-16(25-12)23-11(2)3/h10-11,18H,5-7,9H2,1-4H3/b14-13+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cnc(OC(C)C)s1)\\SC)\\C#N"}, {"compound_id": 3252249, "pref_name": "1-NAPHTHYLAMINE, 5,8-DICHLORO-", "inchikey": "XRUHWPCWXZKWDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2N/c11-7-4-5-8(12)10-6(7)2-1-3-9(10)13/h1-5H,13H2", "smiles": "Nc1cccc2c1c(Cl)ccc2Cl"}, {"compound_id": 3426856, "pref_name": "NONANOL", "inchikey": "ZWRUINPWMLAQRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3", "smiles": "CCCCCCCCCO"}, {"compound_id": 3244951, "pref_name": "3-(2,5-DIHYDRO-2,5-DIOXO(1H)-PYRROLE-1-YL)BENZOIC ACID", "inchikey": "ZJGBFJBMTKEFNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-6H,(H,15,16)", "smiles": "OC(=O)c1cccc(c1)N1C(=O)C=CC1=O"}, {"compound_id": 3258536, "pref_name": "9-AMINOPHENAZIN-2-OL", "inchikey": "XPOJAXMKQSHIFH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9N3O/c13-8-2-1-3-10-12(8)15-11-6-7(16)4-5-9(11)14-10/h1-6,16H,13H2", "smiles": "OC1=CC=C2N=C3C=CC=C(N)C3=NC2=C1"}, {"compound_id": 3247747, "pref_name": "BENZOIC ACID, 3,4,5-TRIHYDROXY-, 2-ETHYLHEXYL ESTER", "inchikey": "MTPIQEWGULCIPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O5/c1-3-5-6-10(4-2)9-20-15(19)11-7-12(16)14(18)13(17)8-11/h7-8,10,16-18H,3-6,9H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3257553, "pref_name": "1-(2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-ENYL)BUTEN-3-YL ACETATE", "inchikey": "HTJRTNBBUDUZOP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O3/c1-10-8-13(17)9-15(4,5)14(10)7-6-11(2)18-12(3)16/h6-8,11,14H,9H2,1-5H3", "smiles": "O=C(OC(C=CC1C(=CC(=O)CC1(C)C)C)C)C"}, {"compound_id": 3440393, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((4-((E)-3-(3-METHOXYPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "AJCMULGYTWBXIB-BXVHRFKBSA-N", "inchi": "InChI=1S/C28H26O6/c1-31-19-26(28(30)33-3)25-10-5-4-8-22(25)18-34-23-14-12-21(13-15-23)27(29)16-11-20-7-6-9-24(17-20)32-2/h4-17,19H,18H2,1-3H3/b16-11+,26-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3cccc(OC)c3"}, {"compound_id": 3444916, "pref_name": "1-(FURAN-2-YLAMINO)ETHANOL", "inchikey": "XDPRLOWTVYRWDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO2/c1-5(8)7-6-3-2-4-9-6/h2-5,7-8H,1H3", "smiles": "CC(O)Nc1occc1"}, {"compound_id": 3436196, "pref_name": "2-(4-NITROPHENYL)-6-(PIPERIDIN-1-YLMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "NRHSJEKAUDZBRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O4/c24-19-13-21(16-5-7-17(8-6-16)23(25)26)27-20-9-4-15(12-18(19)20)14-22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11,14H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3cc(CN4CCCCC4)ccc3O2"}, {"compound_id": 3215658, "pref_name": "(3-TERT-BUTYLPHENYL)ACETONITRILE", "inchikey": "MTMAASUQMKRKKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N/c1-12(2,3)11-6-4-5-10(9-11)7-8-13/h4-6,9H,7H2,1-3H3", "smiles": "CC(C)(C)c1cccc(CC#N)c1"}, {"compound_id": 3203964, "pref_name": "PICOPRAZOLE", "inchikey": "ASSMECARUIRCML-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3S/c1-10-5-4-6-18-15(10)9-24(22)17-19-13-7-11(2)12(16(21)23-3)8-14(13)20-17/h4-8H,9H2,1-3H3,(H,19,20)", "smiles": "COC(=O)c1cc2nc([nH]c2cc1C)[S](=O)Cc3ncccc3C"}, {"compound_id": 3431902, "pref_name": "DICHLOFLUANID", "inchikey": "WURGXGVFSMYFCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3", "smiles": "CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1"}, {"compound_id": 3238125, "pref_name": "METHYL 2-METHYLACETOACETATE", "inchikey": "NDTWZHURUDSPQV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O3/c1-4(5(2)7)6(8)9-3/h4H,1-3H3", "smiles": "O=C(OC)C(C(=O)C)C"}, {"compound_id": 3455782, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-METHYL-5-PENTYLPYRIMIDIN-4-OL", "inchikey": "NWNGRRNQHUARFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4O/c1-5-6-7-8-13-12(4)16-15(17-14(13)20)19-11(3)9-10(2)18-19/h9H,5-8H2,1-4H3,(H,16,17,20)", "smiles": "CCCCCc1c(C)nc(nc1O)n2nc(C)cc2C"}, {"compound_id": 3240143, "pref_name": "2-ETHYL BUTYLAMINE", "inchikey": "MGWAGIQQTULHGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N/c1-3-6(4-2)5-7/h6H,3-5,7H2,1-2H3", "smiles": "CCC(CC)CN"}, {"compound_id": 3436820, "pref_name": "MOSLOSOOFLAVONE", "inchikey": "IHLSBQVBFDTNTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-9,19H,1-2H3", "smiles": "COc1cc(O)c2C(=O)C=C(Oc2c1OC)c3ccccc3"}, {"compound_id": 3193456, "pref_name": "3,6,9-TRIETHYL-3,6,9-TRIMETHYL-1,2,4,5,7,8-HEXOXONANE", "inchikey": "KVWLLOIEGKLBPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O6/c1-7-10(4)13-15-11(5,8-2)17-18-12(6,9-3)16-14-10/h7-9H2,1-6H3", "smiles": "CCC1(C)OOC(C)(CC)OOC(C)(CC)OO1"}, {"compound_id": 3214756, "pref_name": "5-BROMO-4-CHLOROINDOL-3-YL-\u00df-D-GLUCOPYRANOSIDE", "inchikey": "VFKCDXJDSDJFQU-LNNRFACYSA-N", "inchi": "InChI=1/C14H14BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-13-12(20)11(19)8(4-18)23-14(13)21/h1-3,8,11-14,17-20H,4H2/q-1", "smiles": "OC[C@H]1O[C@@H]([O-])[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H]1O"}, {"compound_id": 3235028, "pref_name": "OCTASTINE", "inchikey": "UTJCUSNUTZBJBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30ClNO/c1-23(20-10-6-5-7-11-20,21-12-14-22(24)15-13-21)26-19-18-25-16-8-3-2-4-9-17-25/h5-7,10-15H,2-4,8-9,16-19H2,1H3", "smiles": "CC(OCCN1CCCCCCC1)(c2ccccc2)c3ccc(Cl)cc3"}, {"compound_id": 3226809, "pref_name": "9-METHYLGUANINE", "inchikey": "UUWJNBOCAPUTBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)", "smiles": "Cn1cnc2c1[nH]c(N)nc2=O"}, {"compound_id": 3201011, "pref_name": "EPHEDROXANE", "inchikey": "MNYARIILPGRTQL-WPRPVWTQSA-N", "inchi": "InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1", "smiles": "C[C@H]1[C@H](OC(=O)N1C)C1=CC=CC=C1"}, {"compound_id": 3439924, "pref_name": "TOLUENE-4-SULFONIC ACID 4-[BIS-(3-TRIFLUOROMETHYL-BENZYL)-AMINO]-PHENYL ESTER", "inchikey": "UVXNDIBWZSRVBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H23F6NO3S/c1-20-8-14-27(15-9-20)40(37,38)39-26-12-10-25(11-13-26)36(18-21-4-2-6-23(16-21)28(30,31)32)19-22-5-3-7-24(17-22)29(33,34)35/h2-17H,18-19H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N(Cc3cccc(c3)C(F)(F)F)Cc4cccc(c4)C(F)(F)F"}, {"compound_id": 3447937, "pref_name": "4-CHLORO-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1,3-DIMETHYL-N-UNDECANOYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "OQQBSNCUAJWRHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H46ClN3O4/c1-6-8-9-10-11-12-13-14-15-27(35)34(30(36)29-28(31)24(4)32-33(29)5)19-21-38-26-17-16-25(22-23(26)3)18-20-37-7-2/h16-17,22H,6-15,18-21H2,1-5H3", "smiles": "CCCCCCCCCCC(=O)N(CCOc1ccc(CCOCC)cc1C)C(=O)c2c(Cl)c(C)nn2C"}, {"compound_id": 3434368, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(FURAN-2-YL)-8-NITRO-5-(4-NITROPHENYL)-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "LGMJPAJDJSUMME-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18ClN7O5/c26-20-8-3-16(12-29-20)13-30-9-10-31-23(17-4-6-18(7-5-17)32(34)35)25(14-27,15-28)21(19-2-1-11-38-19)22(24(30)31)33(36)37/h1-8,11-12,21,23H,9-10,13H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4ccc(cc4)[N+](=O)[O-])C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3233674, "pref_name": "2,2'-METHYLENEBIS(6-CYCLOPENTYL-P-CRESOL)", "inchikey": "IZJOSLLELCZERT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32O2/c1-16-11-20(24(26)22(13-16)18-7-3-4-8-18)15-21-12-17(2)14-23(25(21)27)19-9-5-6-10-19/h11-14,18-19,26-27H,3-10,15H2,1-2H3", "smiles": "Cc1cc(C2CCCC2)c(O)c(Cc2cc(C)cc(C3CCCC3)c2O)c1"}, {"compound_id": 3446300, "pref_name": "(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(1-(4-BROMOPHENETHYL)-3-(4-CHLOROPHENYL)UREIDO)-4-(METHYLTHIO)BUTANAMIDE", "inchikey": "RVJMNNKBGGVCIE-QGQOMJOASA-N", "inchi": "InChI=1S/C37H44BrClN4O7S/c1-37(2)49-33-32(47-22-24-7-5-4-6-8-24)31(48-35(33)50-37)28(21-30(40)44)42-34(45)29(18-20-51-3)43(19-17-23-9-11-25(38)12-10-23)36(46)41-27-15-13-26(39)14-16-27/h4-16,28-29,31-33,35H,17-22H2,1-3H3,(H2,40,44)(H,41,46)(H,42,45)/t28-,29-,31-,32+,33-,35-/m0/s1", "smiles": "CSCC[C@H](N(CCc1ccc(Br)cc1)C(=O)Nc2ccc(Cl)cc2)C(=O)N[C@@H](CC(=O)N)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5"}, {"compound_id": 3207031, "pref_name": "(E)-3-METHYL-2-PHENYL-8-(PROP-1-ENYL)-4H-CHROMEN-4-ONE", "inchikey": "FDZILCXQMSTFED-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O2/c1-3-8-14-11-7-12-16-17(20)13(2)18(21-19(14)16)15-9-5-4-6-10-15/h3-12H,1-2H3", "smiles": "CC=Cc1cccc2c1oc(c(C)c2=O)-c1ccccc1"}, {"compound_id": 3212105, "pref_name": "METHYL 3,4-DIHYDRO-2H-BENZO-1,5-DIOXEPIN-6-CARBOXYLATE", "inchikey": "BJNYCVKDFWCNLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c1-13-11(12)8-4-2-5-9-10(8)15-7-3-6-14-9/h2,4-5H,3,6-7H2,1H3", "smiles": "COC(=O)c1c2OCCCOc2ccc1"}, {"compound_id": 3430846, "pref_name": "ROCAGLAOL", "inchikey": "RRVZOJQBRVGMMK-HCBGRYSISA-N", "inchi": "InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1", "smiles": "COc1ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)C[C@H]3c5ccccc5"}, {"compound_id": 2320413, "pref_name": "IOFETAMINE", "inchikey": "ISEHJSHTIVKELA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3", "smiles": "CC(C)NC(C)Cc1ccc(I)cc1"}, {"compound_id": 3206759, "pref_name": "4-((PERFLUORO-7-METHYLOCTYL)METHYL)-2,2-DIMETHYL-1,3-DIOXOLANE", "inchikey": "JUINJVGRXCBZQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11F19O2/c1-6(2)35-4-5(36-6)3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h5H,3-4H2,1-2H3", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C1OC(OC1)(C)C"}, {"compound_id": 3219293, "pref_name": "ETHYL 5-(4-CHLOROBENZOYL)-3-(ETHOXYCARBONYL)-1,4-DIMETHYL-1H-PYRROLE-2-ACETATE", "inchikey": "NXCXUUSRXIDGRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClNO5/c1-5-26-16(23)11-15-17(20(25)27-6-2)12(3)18(22(15)4)19(24)13-7-9-14(21)10-8-13/h7-10H,5-6,11H2,1-4H3", "smiles": "CCOC(=O)Cc1c(C(=O)OCC)c(C)c(n1C)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3257804, "pref_name": "AZETEPA", "inchikey": "HRXVDDOKERXBEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N5OPS/c1-2-13(8-10-9-7-16-8)15(14,11-3-4-11)12-5-6-12/h7H,2-6H2,1H3", "smiles": "CCN(c1scnn1)[P](=O)(N2CC2)N3CC3"}, {"compound_id": 3243159, "pref_name": "OCTASODIUM 2,2'-[CARBONYLBIS[IMINO(5-METHOXY-2-METHYL-4,1-PHENYLENE)AZO(2-SULPHONATO-4,1-PHENYLENE)VINYLENE-(3-SULPHONATO-4,1-PHENYLENE)]]BIS[2H-NAPHTHO[1,2-D]TRIAZOLE-6,8-DISULPHONATE]", "inchikey": "AOTPTSIKPSGBMO-XGPYNGMWSA-N", "inchi": "InChI=1S/C65H50N12O27S8/c1-33-21-53(55(103-3)31-51(33)70-68-39-13-9-35(57(23-39)107(85,86)87)5-7-37-11-15-41(25-59(37)109(91,92)93)76-72-49-19-17-45-47(63(49)74-76)27-43(105(79,80)81)29-61(45)111(97,98)99)66-65(78)67-54-22-34(2)52(32-56(54)104-4)71-69-40-14-10-36(58(24-40)108(88,89)90)6-8-38-12-16-42(26-60(38)110(94,95)96)77-73-50-20-18-46-48(64(50)75-77)28-44(106(82,83)84)30-62(46)112(100,101)102/h5-32H,1-4H3,(H2,66,67,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/b7-5+,8-6+,70-68?,71-69?", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2ccc(/C=C/c3ccc(cc3[S]([O-])(=O)=O)n4nc5ccc6c(cc(cc6[S]([O-])(=O)=O)[S]([O-])(=O)=O)c5n4)c(c2)[S]([O-])(=O)=O)c(C)cc1NC(=O)Nc7cc(C)c(cc7OC)N=Nc8ccc(/C=C/c9ccc(cc9[S]([O-])(=O)=O)n%10nc%11ccc%12c(cc(cc%12[S]([O-])(=O)=O)[S]([O-])(=O)=O)c%11n%10)c(c8)[S]([O-])(=O)=O"}, {"compound_id": 3439269, "pref_name": "2-METHOXY-4-[(2-PIPERAZIN-1-YL-ETHYLIMINO)-METHYL]-PHENOL", "inchikey": "HNPFQUWOSUHOIL-LFIBNONCSA-N", "inchi": "InChI=1S/C14H21N3O2/c1-19-14-10-12(2-3-13(14)18)11-16-6-9-17-7-4-15-5-8-17/h2-3,10-11,15,18H,4-9H2,1H3/b16-11+", "smiles": "COc1cc(\\C=N\\CCN2CCNCC2)ccc1O"}, {"compound_id": 2324028, "pref_name": "2X-121", "inchikey": "JLFSBHQQXIAQEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)", "smiles": "O=c1[nH]nc2c3c(cccc13)N=C(CN1Cc3ccccc3C1)N2"}, {"compound_id": 3245130, "pref_name": "2-BROMOETHANESULFONIC ACID", "inchikey": "OQFSYHWITGFERZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5BrO3S/c3-1-2-7(4,5)6/h1-2H2,(H,4,5,6)", "smiles": "[O-]S(=O)(=O)CCBr"}, {"compound_id": 3241340, "pref_name": "TRIS(TRIMETHOXYSILYLPROPYL)AMINE", "inchikey": "KHLWLJFRUQJJKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H45NO9Si3/c1-20-29(21-2,22-3)16-10-13-19(14-11-17-30(23-4,24-5)25-6)15-12-18-31(26-7,27-8)28-9/h10-18H2,1-9H3", "smiles": "CO[Si](CCCN(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)(OC)OC"}, {"compound_id": 3257977, "pref_name": "MALONONITRILE, (3,4,5-TRIMETHOXYBENZYLIDENE)-", "inchikey": "SHANJVNUXNVEJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O3/c1-16-11-5-9(4-10(7-14)8-15)6-12(17-2)13(11)18-3/h4-6H,1-3H3", "smiles": "COc1cc(C=C(C#N)C#N)cc(OC)c1OC"}, {"compound_id": 3448639, "pref_name": "N-PHENYL-4-(4-(3-(4-METHOXYPHENYL)-5-METHYL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-CARBOXAMIDE", "inchikey": "CHBYSKVMURELFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N4O3S/c1-17-23(24(29-33-17)18-8-10-21(32-2)11-9-18)22-16-34-25(28-22)19-12-14-30(15-13-19)26(31)27-20-6-4-3-5-7-20/h3-11,16,19H,12-15H2,1-2H3,(H,27,31)", "smiles": "COc1ccc(cc1)c2noc(C)c2c3csc(n3)C4CCN(CC4)C(=O)Nc5ccccc5"}, {"compound_id": 3431716, "pref_name": "(3-(1-(CYCLOHEXYLCARBAMOYL)ETHYL)PHENYL)(PHENYL)METHYLCYCLOHEXYLCARBAMATE ", "inchikey": "DXBMVANYIQOUSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38N2O3/c1-21(28(32)30-25-16-7-3-8-17-25)23-14-11-15-24(20-23)27(22-12-5-2-6-13-22)34-29(33)31-26-18-9-4-10-19-26/h2,5-6,11-15,20-21,25-27H,3-4,7-10,16-19H2,1H3,(H,30,32)(H,31,33)", "smiles": "CC(C(=O)NC1CCCCC1)c2cccc(c2)C(OC(=O)NC3CCCCC3)c4ccccc4"}, {"compound_id": 3224705, "pref_name": "(Z,Z,Z)-HEPTADECA-1,8,11,14-TETRAENE", "inchikey": "JXRNMQDTJAQLAQ-UTZXOHNXSA-N", "inchi": "InChI=1/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3", "smiles": "CCC=C/CC=C/CC=C/CCCCCC=C"}, {"compound_id": 3213501, "pref_name": "DISODIUM 4,4'-(2,9-DIMETHYL-1,10-PHENANTHROLINE-4,7-DIYL)BIS(BENZENESULPHONATE)", "inchikey": "CNUVEAGSJLUJCX-UHFFFAOYSA-L", "inchi": "InChI=1/C26H20N2O6S2.2Na/c1-15-13-23(17-3-7-19(8-4-17)35(29,30)31)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(32,33)34;;/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC(=CC1)C=2C=C(N=C3C=4N=C(C=C(C=5C=CC(=CC5)S(=O)(=O)[O-])C4C=CC32)C)C"}, {"compound_id": 3207145, "pref_name": "3,5-DIMETHYLPYRIDIN-2-AMINE", "inchikey": "NLDDLJBGRZJASZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-5-3-6(2)7(8)9-4-5/h3-4H,1-2H3,(H2,8,9)", "smiles": "Cc1cc(C)c(N)nc1"}, {"compound_id": 3253356, "pref_name": "ETHYL 3-[3-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-EN-1-YL]OXIRANE-2-CARBOXYLATE", "inchikey": "FTOQVEJIYGGRDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O3/c1-4-19-17(18)16-15(20-16)14-10-6-9-13(11-14)8-5-7-12(2)3/h7,9,14-16H,4-6,8,10-11H2,1-3H3", "smiles": "O=C(OCC)C1OC1C2CC(=CCC2)CCC=C(C)C"}, {"compound_id": 3221924, "pref_name": "3-BENZYL-1-METHYLPIPERIDINE", "inchikey": "KTGLLSVNOMWZTG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-14-9-5-8-13(11-14)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3", "smiles": "C=1C=CC(=CC1)CC2CN(C)CCC2"}, {"compound_id": 3214297, "pref_name": "METHYL 3-METHYLANTHRANILATE", "inchikey": "VSFYTPXXMLJNAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5H,10H2,1-2H3", "smiles": "COC(=O)c1cccc(C)c1N"}, {"compound_id": 3252347, "pref_name": "1-(3-BROMO-4-FLUOROPHENYL)ETHAN-1-ONE", "inchikey": "SZDWTGAORQQQGY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6BrFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3", "smiles": "O=C(C1=CC=C(F)C(Br)=C1)C"}, {"compound_id": 3245755, "pref_name": "CIS-1,4-DICHLOROBUT-2-ENE", "inchikey": "FQDIANVAWVHZIR-UPHRSURJSA-N", "inchi": "InChI=1/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2", "smiles": "ClC\\C=C/CCl"}, {"compound_id": 3438346, "pref_name": "4-(3-(4-BROMOPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-3-METHYL-1,5-DIPHENYL-1H-PYRAZOLE", "inchikey": "WWJZFVJJZODCRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H25BrN4/c1-22-30(31(24-11-5-2-6-12-24)36(33-22)27-15-9-4-10-16-27)29-21-28(23-17-19-25(32)20-18-23)34-35(29)26-13-7-3-8-14-26/h2-20,29H,21H2,1H3", "smiles": "Cc1nn(c2ccccc2)c(c3ccccc3)c1C4CC(=NN4c5ccccc5)c6ccc(Br)cc6"}, {"compound_id": 3455979, "pref_name": "NAPHTHALEN-1-YL PHENYLCARBAMATE", "inchikey": "YVFLXOMQPUUZIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO2/c19-17(18-14-9-2-1-3-10-14)20-16-12-6-8-13-7-4-5-11-15(13)16/h1-12H,(H,18,19)", "smiles": "O=C(Nc1ccccc1)Oc2cccc3ccccc23"}, {"compound_id": 3209459, "pref_name": "1,4-PIPERAZINEDICARBOXYLIC ACID, DIETHYL ESTER", "inchikey": "NAEAAGULDNVNCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2O4/c1-3-15-9(13)11-5-7-12(8-6-11)10(14)16-4-2/h3-8H2,1-2H3", "smiles": "CCOC(=O)N1CCN(CC1)C(=O)OCC"}, {"compound_id": 3201562, "pref_name": "CHOLEST-5-EN-3\u00df-YL P-CHLOROBENZOATE", "inchikey": "LOSYTXYCFKYHMJ-AESKLMAPSA-N", "inchi": "InChI=1/C34H49ClO2/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-25-21-27(37-32(36)24-9-12-26(35)13-10-24)17-19-33(25,4)31(28)18-20-34(29,30)5/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C5=CC=C(Cl)C=C5"}, {"compound_id": 3437882, "pref_name": "4-[((Z)-5-(4-FLUOROBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3YL)METHYL]BENZOIC ACID", "inchikey": "HNQBUPQQFPDDJU-DHDCSXOGSA-N", "inchi": "InChI=1S/C18H12FNO4S/c19-14-7-3-11(4-8-14)9-15-16(21)20(18(24)25-15)10-12-1-5-13(6-2-12)17(22)23/h1-9H,10H2,(H,22,23)/b15-9-", "smiles": "OC(=O)c1ccc(CN2C(=O)S\\C(=C/c3ccc(F)cc3)\\C2=O)cc1"}, {"compound_id": 3195640, "pref_name": "1-METHYLENE-4-(1-METHYLVINYL)CYCLOHEXANE", "inchikey": "GOQRXDTWKVYHJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h10H,1,3-7H2,2H3", "smiles": "CC(=C)C1CCC(=C)CC1"}, {"compound_id": 3457517, "pref_name": "7-(5-CHLORO-2-HYDROXY-3-IODOPHENYL)-4-(3-(4-FLUOROPHENYL)-1-PHENYL-1H-PYRAZOL-4YL)-3,7-DIMETHYL-1-PHENYL-4,6,7,8-TETRAHYDROPYRAZOLO[4',3':5,6]PYRANO[2,3-D]PYRIMIDIN-5(1H)-ONE", "inchikey": "UNTHYZYBPSBFLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H27ClFIN6O3/c1-20-29-30(26-19-45(24-9-5-3-6-10-24)44-32(26)21-13-15-23(39)16-14-21)31-34(48)41-37(2,27-17-22(38)18-28(40)33(27)47)42-35(31)49-36(29)46(43-20)25-11-7-4-8-12-25/h3-19,30,42,47H,1-2H3,(H,41,48)", "smiles": "Cc1nn(c2OC3=C(C(c4cn(nc4c5ccc(F)cc5)c6ccccc6)c12)C(=O)NC(C)(N3)c7cc(Cl)cc(I)c7O)c8ccccc8"}, {"compound_id": 3458572, "pref_name": "1-METHOXY-5-METHYL-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "WGESNUIFYUDFSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2S2/c1-8-10(15)13-12(17)14(16-2)11(8)18-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,15,17)", "smiles": "CON1C(=S)NC(=O)C(=C1Sc2ccccc2)C"}, {"compound_id": 3201212, "pref_name": "N-(HYDROXYETHYL)ETHYLENEDIAMINE", "inchikey": "LHIJANUOQQMGNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2", "smiles": "NCCNCCO"}, {"compound_id": 3224641, "pref_name": "DIMETHYL (2,4,4-TRIMETHYLPENTYL)SUCCINATE, DIDEHYDRO DERIVATIVE", "inchikey": "QYUHOAGZCHWQNR-YFHOEESVSA-N", "inchi": "InChI=1S/C14H24O4/c1-10(9-14(2,3)4)7-11(13(16)18-6)8-12(15)17-5/h7,11H,8-9H2,1-6H3/b10-7-", "smiles": "COC(=O)CC(C=C(C)/CC(C)(C)C)C(=O)OC"}, {"compound_id": 3257615, "pref_name": "N,N'-BIS(1-METHYLPROPYLIDENE)-2-METHYLCYCLOHEXANE-1,3-DIAMINE", "inchikey": "SFLBYQYWSNYXCL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28N2/c1-6-11(3)16-14-9-8-10-15(13(14)5)17-12(4)7-2/h13-15H,6-10H2,1-5H3", "smiles": "N(=C(C)CC)C1CCCC(N=C(C)CC)C1C"}, {"compound_id": 3214410, "pref_name": "CYCLOPROPYLACETYLENE", "inchikey": "NPTDXPDGUHAFKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2", "smiles": "C#CC1CC1"}, {"compound_id": 3426998, "pref_name": "RAC-METHYL 2-(4-(METHYL(5-(TRIFLUOROMETHYL)PYRIDIN-2-YL)AMINO)PHENOXY)PROPANOATE", "inchikey": "MXNRWGJUBURZRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17F3N2O3/c1-11(16(23)24-3)25-14-7-5-13(6-8-14)22(2)15-9-4-12(10-21-15)17(18,19)20/h4-11H,1-3H3", "smiles": "COC(=O)C(C)Oc1ccc(cc1)N(C)c2ccc(cn2)C(F)(F)F"}, {"compound_id": 3234239, "pref_name": "MAIN COMPONENT 6 (ISOMER): ASYM. 1:2 CR(III)-COMPLEX OF: A: 3-HYDROXY-4-(2-HYDROXY-NAPHTHALENE-1-YLAZO)NAPHTHALENE-1-SULFONIC ACID, NA-SALT AND B: 1-[2-HYDROXY-5-(4-METHOXY-PHENYLAZO)PHENYLAZO]NAPHTHALENE-2-OL", "inchikey": "ZMLWOOMWRCRLCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)", "smiles": "Oc1ccc2ccccc2c1N=Nc1c(O)cc(c2ccccc12)S(O)(=O)=O"}, {"compound_id": 3259410, "pref_name": "2(3H)-BENZOXAZOLONE, 6-CHLORO-3-(CHLOROMETHYL)-", "inchikey": "DNIHQVLDLSLGQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2NO2/c9-4-11-6-2-1-5(10)3-7(6)13-8(11)12/h1-3H,4H2", "smiles": "ClCn1c(=O)oc2c1ccc(Cl)c2"}, {"compound_id": 3194769, "pref_name": "6-METHYL-2-(4-METHYLANILINO)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "GFWNGVKCDGYFKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2/c1-10-3-6-12(7-4-10)17-16-18-14-8-5-11(2)9-13(14)15(19)20-16/h3-9H,1-2H3,(H,17,18)", "smiles": "CC1=CC=C(C=C1)NC2=NC3=C(C=C(C=C3)C)C(=O)O2"}, {"compound_id": 3203263, "pref_name": "2-[(AMINOTHIOXOMETHYL)HYDRAZONO]-2-(2,3-DICHLOROPHENYL)ACETAMIDE", "inchikey": "MADAFGZOISGUPF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8Cl2N4OS/c10-5-3-1-2-4(6(5)11)7(8(12)16)14-15-9(13)17/h1-3H,(H2,12,16)(H3,13,15,17)", "smiles": "O=C(N)C(=NNC(=S)N)C=1C=CC=C(Cl)C1Cl"}, {"compound_id": 3457317, "pref_name": "ETHYL 2-(FLUOROMETHYL)-5-METHYL-4-OXO-4,4A-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXYLATE", "inchikey": "CIVLPTIJTNCZOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11FN2O3S/c1-3-17-11(16)8-5(2)7-9(15)13-6(4-12)14-10(7)18-8/h7H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1=C(C)C2C(=O)N=C(CF)N=C2S1"}, {"compound_id": 3194637, "pref_name": "METHYL DECA-4,8-DIENOATE", "inchikey": "ZYNYTTXGMNCKDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3", "smiles": "CC=CCCC=CCCC(=O)OC"}, {"compound_id": 3221590, "pref_name": "3-THIOPHENETHIOL", "inchikey": "VSGXHZUTTFLSBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4S2/c5-4-1-2-6-3-4/h1-3,5H", "smiles": "Sc1cscc1"}, {"compound_id": 3229074, "pref_name": "ETHCHLORVYNOL CARBAMATE (INNM)", "inchikey": "FCCBKWLMYXVTGQ-AATRIKPKSA-N", "inchi": "InChI=1S/C8H10ClNO2/c1-3-8(4-2,5-6-9)12-7(10)11/h1,5-6H,4H2,2H3,(H2,10,11)/b6-5+", "smiles": "CCC(OC(N)=O)(C=CCl)C#C"}, {"compound_id": 3454635, "pref_name": "4-(4-BROMOPHENYL)-5-THIOXO-1,2,4-TRIAZOLIDIN-3-ONE", "inchikey": "DBGGWRJBRWVTKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrN3OS/c9-5-1-3-6(4-2-5)12-7(13)10-11-8(12)14/h1-4H,(H,10,13)(H,11,14)", "smiles": "Brc1ccc(cc1)N2C(=O)NNC2=S"}, {"compound_id": 3244050, "pref_name": "BLEOMYCIN ANALOG", "inchikey": "VUPBDWQPEOWRQP-SDSCCWNESA-N", "inchi": "InChI=1S/C68H110N22O27S2/c1-25-42(87-57(89-55(25)74)31(16-38(72)95)81-18-30(71)56(75)105)59(107)88-44(52(32-19-78-24-82-32)114-67-54(48(101)45(98)36(20-91)113-67)115-66-50(103)53(116-68(76)110)46(99)37(21-92)112-66)61(109)83-26(2)35(94)17-40(97)86-43(27(3)93)60(108)90-62(117-65-49(102)47(100)41(73)28(4)111-65)51(104)64-85-34(23-119-64)63-84-33(22-118-63)58(106)80-13-7-9-29(70)15-39(96)79-14-8-12-77-11-6-5-10-69/h19,22-24,26-31,35-37,41,43-54,62,65-67,77,81,91-94,98-104H,5-18,20-21,69-71,73H2,1-4H3,(H2,72,95)(H2,75,105)(H2,76,110)(H,78,82)(H,79,96)(H,80,106)(H,83,109)(H,86,97)(H,88,107)(H,90,108)(H2,74,87,89)/t26?,27?,28-,29?,30?,31?,35?,36-,37+,41+,43?,44?,45+,46+,47+,48-,49+,50-,51?,52?,53-,54-,62?,65-,66+,67+/m0/s1", "smiles": "CC(O)C(NC(=O)CC(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(N)=O)NCC(N)C(N)=O)C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c4[nH]cnc4)C(=O)NC(O[C@@H]5O[C@@H](C)[C@@H](N)[C@@H](O)[C@H]5O)C(O)c6scc(n6)c7scc(n7)C(=O)NCCCC(N)CC(=O)NCCCNCCCCN"}, {"compound_id": 3215583, "pref_name": "3,7,11-TRIMETHYLDODECA-6,10-DIEN-1-YN-3-YL ACETATE", "inchikey": "HZLKVCNGPBLZPF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h1,10,12H,8-9,11,13H2,2-6H3", "smiles": "O=C(OC(C#C)(C)CCC=C(C)CCC=C(C)C)C"}, {"compound_id": 3257060, "pref_name": "(1,4,5,6-TETRAHYDRO-4,6-DIOXOPYRIMIDIN-2-YL)CYANAMIDE", "inchikey": "JCHNBNRIALLIDT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H4N4O2/c6-2-7-5-8-3(10)1-4(11)9-5/h1H2,(H2,7,8,9,10,11)", "smiles": "N#CNC1=NC(=O)CC(=O)N1"}, {"compound_id": 3436405, "pref_name": "(1S,3AS,5AR,5BR,7AR,11AR,11BR,13AR,13BR)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYL-9-OXOICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC((DIMETHYLAMINO)METHYL CARBONIC)ANHYDRIDE", "inchikey": "KSWITKPZSWISDA-ONQMKZGISA-N", "inchi": "InChI=1S/C34H55NO5/c1-21(2)22-12-17-34(28(37)40-29(38)39-20-35(8)9)19-18-32(6)23(27(22)34)10-11-25-31(5)15-14-26(36)30(3,4)24(31)13-16-33(25,32)7/h21-25,27H,10-20H2,1-9H3/t22-,23+,24-,25+,27+,31-,32+,33+,34-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OC(=O)OCN(C)C"}, {"compound_id": 3428126, "pref_name": "SODIUM AZIDE", "inchikey": "PXIPVTKHYLBLMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/N3.Na/c1-3-2;/q-1;+1", "smiles": "[Na+].[N-]=[N+]=[N-]"}, {"compound_id": 3220586, "pref_name": "ACETAMIDE, N-[3-[(2-CYANOETHYL)-2-PROPENYLAMINO]-4-METHOXYPHENYL]-", "inchikey": "KMMWJCUYQJFHNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O2/c1-4-9-18(10-5-8-16)14-11-13(17-12(2)19)6-7-15(14)20-3/h4,6-7,11H,1,5,9-10H2,2-3H3,(H,17,19)", "smiles": "COc1ccc(NC(=O)C)cc1N(CCC#N)CC=C"}, {"compound_id": 3434612, "pref_name": "1-ETHYL-N'-NITRO-2-PROPYLIDENEHYDRAZINECARBOXIMIDAMIDE", "inchikey": "GCYQVELXQFVACH-VMPITWQZSA-N", "inchi": "InChI=1S/C6H13N5O2/c1-3-5-8-10(4-2)6(7)9-11(12)13/h5H,3-4H2,1-2H3,(H2,7,9)/b8-5+", "smiles": "CC\\C=N\\N(CC)\\C(=N\\[N+](=O)[O-])\\N"}, {"compound_id": 3428077, "pref_name": "2-{[1-(2-MERCAPTO-3-METHYL-BUTYRYLAMINO)-CYCLOPENTANECARBONYL]-AMINO}-3-[6-(2-METHOXY-PHENYL)-PYRIDIN-3-YL]-PROPIONIC ACID ", "inchikey": "KCBZGRILJHHHLC-IAXKEJLGSA-N", "inchi": "InChI=1S/C26H33N3O5S/c1-16(2)22(35)23(30)29-26(12-6-7-13-26)25(33)28-20(24(31)32)14-17-10-11-19(27-15-17)18-8-4-5-9-21(18)34-3/h4-5,8-11,15-16,20,22,35H,6-7,12-14H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)/t20?,22-/m0/s1", "smiles": "COc1ccccc1c2ccc(CC(NC(=O)C3(CCCC3)NC(=O)[C@@H](S)C(C)C)C(=O)O)cn2"}, {"compound_id": 3228962, "pref_name": 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"NODMSFUNHCUVST-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h2H,1H3,(H,5,6)", "smiles": "CC(=NO)C(O)=O"}, {"compound_id": 3222188, "pref_name": "(2\u0392,9\u0392,10\u0391,16\u0391)-2-(\u0392-D-GLUCOPYRANOSYLOXY)-16,20,25-TRIHYDROXY-9-METHYL-19-NORLANOST-5-ENE-3,11,22-TRIONE (ARVENIN IV)", "inchikey": "NWOBCRRKTPFKMK-DZVMZPAQSA-N", "inchi": "InChI=1S/C36H56O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,18-22,25-28,30,37-38,41-43,45-46H,10-16H2,1-8H3/t18-,19-,20+,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1", "smiles": "[C@@H]1(C[C@H]2[C@]3([C@@H](CC=C2C(C)(C1=O)C)[C@]1([C@](CC3=O)(C([C@@H](C1)O)[C@@](C(=O)CCC(C)(C)O)(C)O)C)C)C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO"}, {"compound_id": 3456357, "pref_name": "1-(2-(5-FLUOROBENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "XSULEJKHLYSWID-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19FN2OS/c1-13-12-24(19(25)18(13)14-7-5-4-6-8-14)21(2,3)20-23-16-11-15(22)9-10-17(16)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3cc(F)ccc3s2)c4ccccc4"}, {"compound_id": 3456505, "pref_name": "N-(5-PHENYL-1,3,4-OXADIAZOL-2-YLCARBAMOTHIOYL)-2-(P-TOLYLOXY)ACETAMIDE", "inchikey": "CCSANMRHMMSJHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O3S/c1-12-7-9-14(10-8-12)24-11-15(23)19-18(26)20-17-22-21-16(25-17)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,19,20,22,23,26)", "smiles": "Cc1ccc(OCC(=O)NC(=S)Nc2oc(nn2)c3ccccc3)cc1"}, {"compound_id": 3245597, "pref_name": "9-HYDROXY MURAGLITAZAR", "inchikey": "UACPJKHKQTVBSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N2O8/c1-19-27(30-28(38-19)21-6-4-3-5-7-21)25(32)18-37-23-10-8-20(9-11-23)16-31(17-26(33)34)29(35)39-24-14-12-22(36-2)13-15-24/h3-15,25,32H,16-18H2,1-2H3,(H,33,34)", "smiles": "Cc1c(C(COc2ccc(cc2)CN(CC(=O)O)C(=O)Oc2ccc(cc2)OC)O)nc(c2ccccc2)o1"}, {"compound_id": 3238635, "pref_name": "VALERYL CHLORIDE, 5-CHLORO-", "inchikey": "SVNNWKWHLOJLOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Cl2O/c6-4-2-1-3-5(7)8/h1-4H2", "smiles": "ClCCCCC(Cl)=O"}, {"compound_id": 3234738, "pref_name": "SAPONARIOSIDE K", "inchikey": "WQTDUOHTGZBHNH-IUAUMTTISA-N", "smiles": "C[C@@]12CC[C@H]([C@]([C@H]1CC=C3[C@]2(C[C@H]([C@@]4([C@H]3CC(CC4)(C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)(C)CCCO)C(=C)C(=O)O"}, {"compound_id": 3444679, "pref_name": "4-(4-CHLORO-2-BUTYNYLTHIO)-3-(PROPARGYLTHIO)QUINOLINE", "inchikey": "AJWRRAVKCPJGNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNS2/c1-2-10-19-15-12-18-14-8-4-3-7-13(14)16(15)20-11-6-5-9-17/h1,3-4,7-8,12H,9-11H2", "smiles": "ClCC#CCSc1c(SCC#C)cnc2ccccc12"}, {"compound_id": 3204466, "pref_name": "10-UNDECYNOIC ACID", "inchikey": "OAOUTNMJEFWJPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h1H,3-10H2,(H,12,13)", "smiles": "[O-]C(=O)CCCCCCCCC#C"}, {"compound_id": 3241958, "pref_name": "ABECARNIL", "inchikey": "RLFKILXOLJVUNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1-3H3", "smiles": "COCc1c(ncc2[nH]c3ccc(OCc4ccccc4)cc3c12)C(=O)OC(C)C"}, {"compound_id": 3440770, "pref_name": "(Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-1-(2-PYRIDINYL)METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDINE", "inchikey": "OLPXJXWCWSVBFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN6O2/c1-3-25(11-15-7-8-18(20)22-10-15)19-17(26(27)28)13-24(14-23(19)2)12-16-6-4-5-9-21-16/h4-10H,3,11-14H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(Cc3ccccn3)CN2C)[N+](=O)[O-]"}, {"compound_id": 3236958, "pref_name": "2,2,3-TRIMETHYLBUTANE", "inchikey": "ZISSAWUMDACLOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3", "smiles": "CC(C)C(C)(C)C"}, {"compound_id": 3456347, "pref_name": "1-(2-(6-IODOBENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "XDEZYNLCLOXGMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19IN2OS/c1-13-12-24(19(25)18(13)14-7-5-4-6-8-14)21(2,3)20-23-16-10-9-15(22)11-17(16)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccc(I)cc3s2)c4ccccc4"}, {"compound_id": 3435822, "pref_name": "5-(3,4-DIMETHOXY-BENZYL)-3-(NAPHTHALEN-1-YL)-4,5-DIHYDROISOXAZOLE", "inchikey": "HZQPMBHFTNHCRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21NO3/c1-24-21-11-10-15(13-22(21)25-2)12-17-14-20(23-26-17)19-9-5-7-16-6-3-4-8-18(16)19/h3-11,13,17H,12,14H2,1-2H3", "smiles": "COc1ccc(CC2CC(=NO2)c3cccc4ccccc34)cc1OC"}, {"compound_id": 3208089, "pref_name": "2,3-DIHYDROXYPROPYL 3-(HEXYLTHIO)PROPIONATE", "inchikey": "SXNLGWZJZFAJAR-UHFFFAOYNA-N", "inchi": "InChI=1S/C12H24O4S/c1-2-3-4-5-7-17-8-6-12(15)16-10-11(14)9-13/h11,13-14H,2-10H2,1H3/t11-/m0/s1", "smiles": "CCCCCCSCCC(=O)OCC(O)CO"}, {"compound_id": 3430835, "pref_name": "LIMONIN", "inchikey": "KBDSLGBFQAGHBE-MSGMIQHVSA-N", "inchi": "InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1", "smiles": "CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]4CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@@]56[C@]4(C)C(=O)C[C@@H]13)c7cocc7"}, {"compound_id": 3238612, "pref_name": "N-[2-[(2,4-DINITROPHENYL)AZO]-5-[(2-HYDROXY-3-PHENOXYPROPYL)AMINO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "MYRJIGORVBOITE-UHFFFAOYSA-N", "inchi": "InChI=1/C24H24N6O8/c1-15(31)26-20-11-22(25-13-17(32)14-38-18-6-4-3-5-7-18)24(37-2)12-21(20)28-27-19-9-8-16(29(33)34)10-23(19)30(35)36/h3-12,17,25,32H,13-14H2,1-2H3,(H,26,31)", "smiles": "O=C(NC=1C=C(NCC(O)COC=2C=CC=CC2)C(OC)=CC1N=NC3=CC=C(C=C3[N+](=O)[O-])[N+](=O)[O-])C"}, {"compound_id": 3195629, "pref_name": "DIMETHYL 4,4'-(1,2-ETHANEDIYLBIS(OXY))BISBENZOATE", "inchikey": "BBCJQHYOGQEOAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O6/c1-21-17(19)13-3-7-15(8-4-13)23-11-12-24-16-9-5-14(6-10-16)18(20)22-2/h3-10H,11-12H2,1-2H3", "smiles": "COC(=O)c1ccc(OCCOc2ccc(cc2)C(=O)OC)cc1"}, {"compound_id": 3433826, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL PENTANOATE", "inchikey": "DODDLOCFWCWNDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrClF3N2O2/c1-2-3-4-14(26)27-10-25-16(11-5-7-12(20)8-6-11)13(9-24)15(19)17(25)18(21,22)23/h5-8H,2-4,10H2,1H3", "smiles": "CCCCC(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3197330, "pref_name": "2-[2-(2,6-DICHLORO-4-SULFOOXYANILINO)PHENYL]ACETIC ACID", "inchikey": "VMRXAZSKKNZVAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO6S/c15-10-6-9(23-24(20,21)22)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(18)19/h1-4,6-7,17H,5H2,(H,18,19)(H,20,21,22)", "smiles": "c1ccc(c(c1)CC(=O)O)Nc1c(cc(cc1Cl)OS(=O)(=O)O)Cl"}, {"compound_id": 3454513, "pref_name": "N-(2-CHLOROPHENYL)-2-(2-CHLOROPHENYLAMINO)-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "LDGSZZWICNHWSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl2N2O3S/c1-20(2)11-17(23-15-9-5-3-7-13(15)21)19(18(25)12-20)28(26,27)24-16-10-6-4-8-14(16)22/h3-10,23-24H,11-12H2,1-2H3", "smiles": "CC1(C)CC(=O)C(=C(C1)Nc2ccccc2Cl)S(=O)(=O)Nc3ccccc3Cl"}, {"compound_id": 3221397, "pref_name": "TETRAHYDRO-2,5-DIMETHOXYFURAN-3-CARBALDEHYDE", "inchikey": "QMIGEDXMDGEZSR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O4/c1-9-6-3-5(4-8)7(10-2)11-6/h4-7H,3H2,1-2H3", "smiles": "O=CC1CC(OC)OC1OC"}, {"compound_id": 3253877, "pref_name": "OCTACOSANE", "inchikey": "ZYURHZPYMFLWSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3", "smiles": "C(CCCCCCCCCCCCCC)CCCCCCCCCCCCC"}, {"compound_id": 3250869, "pref_name": "PYRIDATE", "inchikey": "JTZCTMAVMHRNTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3", "smiles": "O=C(SCCCCCCCC)Oc2cc(Cl)nnc2c1ccccc1"}, {"compound_id": 3237918, "pref_name": "TRISODIUM 5-[[4-CHLORO-6-(METHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "ROOXOSRUUHTHSX-UHFFFAOYSA-K", "inchi": "InChI=1/C27H22ClN7O11S3.3Na/c1-35(15-6-4-3-5-7-15)27-31-25(28)30-26(32-27)29-19-13-17(47(37,38)39)10-14-11-21(49(43,44)45)23(24(36)22(14)19)34-33-18-9-8-16(46-2)12-20(18)48(40,41)42;;;/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(OC)C=C3S(=O)(=O)[O-])C(O)=C2C(=C1)NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)C)S(=O)(=O)[O-]"}, {"compound_id": 2124849, "pref_name": "OXAMNIQUINE", "inchikey": "XCGYUJZMCCFSRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3", "smiles": "CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1"}, {"compound_id": 2322323, "pref_name": "DIFLUCORTOLONE", "inchikey": "OGPWIDANBSLJPC-RFPWEZLHSA-N", "inchi": "InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO"}, {"compound_id": 3458838, "pref_name": "4-((6-CYANOBENZO[D]THIAZOL-2-YLAMINO)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "YSHSXQAIRBXDMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N5O3S/c1-25-13-5-3-12(4-6-13)23-15(17(24)26-22-23)10-20-18-21-14-7-2-11(9-19)8-16(14)27-18/h2-8H,10H2,1H3,(H-,20,21,22,24)", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3nc4ccc(cc4s3)C#N"}, {"compound_id": 3235815, "pref_name": "1,2-DICHLORO-3-(CHLOROMETHYL)BENZENE", "inchikey": "AIPJZPPOFWCJRC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5Cl3/c8-4-5-2-1-3-6(9)7(5)10/h1-3H,4H2", "smiles": "ClC1=CC=CC(=C1Cl)CCl"}, {"compound_id": 3432693, "pref_name": "N'-(2-METHOXYBENZYLIDENE)-[2-(2-METHYL)-3-(2-METHYLPHENYL)-4(3H)-QUINAZOLIN-8-YLOXY)]ACETOHYDRAZIDE", "inchikey": "DTQLRGKCNICIRA-DICXZTSXSA-N", "inchi": "InChI=1S/C26H24N4O4/c1-17-9-4-6-12-21(17)30-18(2)28-25-20(26(30)32)11-8-14-23(25)34-16-24(31)29-27-15-19-10-5-7-13-22(19)33-3/h4-15H,16H2,1-3H3,(H,29,31)/b27-15-", "smiles": "COc1ccccc1\\C=N/NC(=O)COc2cccc3C(=O)N(C(=Nc23)C)c4ccccc4C"}, {"compound_id": 2319727, "pref_name": "APRACLONIDINE", "inchikey": "IEJXVRYNEISIKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)", "smiles": "Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1"}, {"compound_id": 3435505, "pref_name": "N'-TERT-BUTYL-N'-(3-METHOXYBENZOYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "HLEHNMSQWNUFRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O3S/c1-10-13(24-19-17-10)14(21)18-20(16(2,3)4)15(22)11-7-6-8-12(9-11)23-5/h6-9H,1-5H3,(H,18,21)", "smiles": "COc1cccc(c1)C(=O)N(NC(=O)c2snnc2C)C(C)(C)C"}, {"compound_id": 3244864, "pref_name": "TRANS-4-HYDROXYSTILBENE", "inchikey": "QVLMUEOXQBUPAH-VOTSOKGWSA-N", "inchi": "InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6+", "smiles": "Oc1ccc(/C=C/c2ccccc2)cc1"}, {"compound_id": 3196345, "pref_name": "2-PROPENOIC ACID, 2-PROPYNYL ESTER", "inchikey": "WPBNLDNIZUGLJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2/c1-3-5-8-6(7)4-2/h1,4H,2,5H2", "smiles": "C=CC(=O)OCC#C"}, {"compound_id": 3447700, "pref_name": "2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-4-FLUOROBENZOIC ACID", "inchikey": "VTPBVQBFUCACMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClFNO4/c16-10-6-11(17)12(5-9(10)15(21)22)18-13(19)7-3-1-2-4-8(7)14(18)20/h5-6H,1-4H2,(H,21,22)", "smiles": "OC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl"}, {"compound_id": 3245736, "pref_name": "2-[(4-BROMOPHENYL)CHLOROMETHYLENE]BUTYRALDEHYDE", "inchikey": "MFLLXFXIPFSAFE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10BrClO/c1-2-8(7-14)11(13)9-3-5-10(12)6-4-9/h3-7H,2H2,1H3", "smiles": "O=CC(=C(Cl)C1=CC=C(Br)C=C1)CC"}, {"compound_id": 3455970, "pref_name": "3-METHYL-4-NITROPHENYL ETHYLCARBAMATE", "inchikey": "DDJITWNOXCHBKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4/c1-3-11-10(13)16-8-4-5-9(12(14)15)7(2)6-8/h4-6H,3H2,1-2H3,(H,11,13)", "smiles": "CCNC(=O)Oc1ccc(c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3433361, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-6-(BUTAN-2-YL)-24'-HYDROXY-21'-(METHOXYIMINO)-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL 4-CHLOROBENZOATE", "inchikey": "WJYBRZZPYCDKNK-JBZKESSJSA-N", "inchi": "InChI=1S/C42H54ClNO9/c1-8-24(2)37-27(5)18-19-41(53-37)22-33-21-32(52-41)17-12-26(4)36(51-39(45)29-13-15-31(43)16-14-29)25(3)10-9-11-30-23-49-38-35(44-48-7)28(6)20-34(40(46)50-33)42(30,38)47/h9-16,20,24-25,27,32-34,36-38,47H,8,17-19,21-23H2,1-7H3/b10-9+,26-12+,30-11+,44-35+/t24?,25-,27-,32+,33-,34-,36-,37+,38+,41+,42+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)c4ccc(Cl)cc4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6\\C(=N\\OC)\\C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3252346, "pref_name": "HYDROPEROXIDE, 1,1,3,3-TETRAMETHYLBUTYL", "inchikey": "MIRQGKQPLPBZQM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O2/c1-7(2,3)6-8(4,5)10-9/h9H,6H2,1-5H3", "smiles": "OOC(C)(C)CC(C)(C)C"}, {"compound_id": 3442970, "pref_name": "METHYL 2-(2,4-DIOXO-5-(3-PHENOXYBENZYLIDENE)THIAZOLIDIN-3-YL)ACETATE", "inchikey": "OQODMGVZUIJSIJ-LFIBNONCSA-N", "inchi": "InChI=1S/C19H15NO5S/c1-24-17(21)12-20-18(22)16(26-19(20)23)11-13-6-5-9-15(10-13)25-14-7-3-2-4-8-14/h2-11H,12H2,1H3/b16-11+", "smiles": "COC(=O)CN1C(=O)S\\C(=C\\c2cccc(Oc3ccccc3)c2)\\C1=O"}, {"compound_id": 3204995, "pref_name": "ETHYL 2-METHYL-2-(METHYLTHIO)PROPIONATE", "inchikey": "JLURSSXMQSLZQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2S/c1-5-9-6(8)7(2,3)10-4/h5H2,1-4H3", "smiles": "CCOC(=O)C(C)(C)SC"}, {"compound_id": 3443484, "pref_name": "CLAUSINE N", "inchikey": "USLLRQCTAZQWLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO3/c1-18-9-3-4-10-11-6-8(14(16)17)2-5-12(11)15-13(10)7-9/h2-7,15H,1H3,(H,16,17)", "smiles": "COc1ccc2c(c1)[nH]c3ccc(cc23)C(=O)O"}, {"compound_id": 3253012, "pref_name": "SODIUM 3-AMINOBENZENESULPHONATE", "inchikey": "GLXWXYTYBIBBLD-UHFFFAOYSA-M", "inchi": "InChI=1/C6H7NO3S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1", "smiles": "[Na+].Nc1cccc(c1)S(=O)(=O)[O-]"}, {"compound_id": 3233965, "pref_name": "LITHIUM TETRAKIS(P-FLUOROPHENYL)BORATE(1-)", "inchikey": "CYAALCBETSCAKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H16BF4.Li/c26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20;/h1-16H;/q-1;+1", "smiles": "[Li+].Fc1ccc(cc1)[B-](c2ccc(F)cc2)(c3ccc(F)cc3)c4ccc(F)cc4"}, {"compound_id": 3459012, "pref_name": "PHENYL 6-METHOXYBENZO[D]THIAZOL-2-YLCARBAMATE", "inchikey": "CVBDOCQXYLTRHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3S/c1-19-11-7-8-12-13(9-11)21-14(16-12)17-15(18)20-10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17,18)", "smiles": "COc1ccc2nc(NC(=O)Oc3ccccc3)sc2c1"}, {"compound_id": 2319867, "pref_name": "HEXAMIDINE", "inchikey": "OQLKNTOKMBVBKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)", "smiles": "N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1"}, {"compound_id": 3441255, "pref_name": "2-(2,4-DICHLORO-5-ETHOXYPHENYL)-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "QIJLWVBFQWZRJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17Cl2NO2/c1-2-21-15-8-14(12(17)7-13(15)18)19-9-10-5-3-4-6-11(10)16(19)20/h7-8H,2-6,9H2,1H3", "smiles": "CCOc1cc(N2CC3=C(CCCC3)C2=O)c(Cl)cc1Cl"}, {"compound_id": 3229827, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-(4-METHOXY-2-METHYLPHENYL)-", "inchikey": "BPLTYDPIHLNUAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO3/c1-12-9-15(23-2)7-8-17(12)20-19(22)16-10-13-5-3-4-6-14(13)11-18(16)21/h3-11,21H,1-2H3,(H,20,22)", "smiles": "COc1cc(C)c(NC(=O)c2c(O)cc3ccccc3c2)cc1"}, {"compound_id": 3206660, "pref_name": "6\u00df,9-DIFLUORO-11\u00df,16A,17,21-TETRAHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 16,21-DI(ACETATE)", "inchikey": "ONPLIUSGZHICBI-CJQFUTCOSA-N", "inchi": "InChI=1/C25H30F2O8/c1-12(28)34-11-20(32)25(33)21(35-13(2)29)9-15-16-8-18(26)17-7-14(30)5-6-22(17,3)24(16,27)19(31)10-23(15,25)4/h5-7,15-16,18-19,21,31,33H,8-11H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(OC(=O)C)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3444734, "pref_name": "1-(2,5-DIMETHYLFURAN-3-YL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "BDQYXMYNSAXMOQ-VMPITWQZSA-N", "inchi": "InChI=1S/C15H14O3/c1-10-9-14(11(2)18-10)15(17)8-5-12-3-6-13(16)7-4-12/h3-9,16H,1-2H3/b8-5+", "smiles": "Cc1oc(C)c(c1)C(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3206818, "pref_name": "3-CHLORO-N-[4-(5-HYDROXY-3-METHYL-1H-PYRAZOL-1-YL)PHENYL]PROPIONAMIDE", "inchikey": "AIGXMJFHKVXZEO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14ClN3O2/c1-9-8-13(19)17(16-9)11-4-2-10(3-5-11)15-12(18)6-7-14/h2-5,8,19H,6-7H2,1H3,(H,15,18)", "smiles": "O=C(NC1=CC=C(C=C1)N2N=C(C=C2O)C)CCCl"}, {"compound_id": 3219981, "pref_name": "9-OCTADECENOIC ACID (9Z)-, OXYDI-2,1-ETHANEDIYL ESTER", "inchikey": "HJRDNARELSKHEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)44-37-35-43-36-38-45-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3/b19-17-,20-18-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCC/C=CCCCCCCCC"}, {"compound_id": 3212258, "pref_name": "DIISOPROPYLBENZENESULPHONIC ACID", "inchikey": "DFKNUKQYBKNNMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O3S/c1-8(2)10-6-5-7-11(16(13,14)15)12(10)9(3)4/h5-9H,1-4H3,(H,13,14,15)", "smiles": "CC(C)c1c(C(C)C)c(ccc1)S(=O)(=O)O"}, {"compound_id": 3236952, "pref_name": "METHYL 3-(3-TERT-BUTYL-4-HYDROXYPHENYL)PROPIONAT", "inchikey": "TVUZOWCUYWPFPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O3/c1-14(2,3)11-9-10(5-7-12(11)15)6-8-13(16)17-4/h5,7,9,15H,6,8H2,1-4H3", "smiles": "COC(=O)CCc1ccc(O)c(c1)C(C)(C)C"}, {"compound_id": 3440663, "pref_name": "IMIDACLOTHIZ", "inchikey": "OWRSHPAYDYCHSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN5O2S/c8-6-10-3-5(16-6)4-12-2-1-9-7(12)11-13(14)15/h3H,1-2,4H2,(H,9,11)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1Cc2cnc(Cl)s2"}, {"compound_id": 3250474, "pref_name": "1-(BROMOMETHYL)-3-CHLOROBENZENE", "inchikey": "LZIYAIRGDHSVED-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrCl/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2", "smiles": "Clc1cc(CBr)ccc1"}, {"compound_id": 3240550, "pref_name": "2-NITROPHENYLARSONIC ACID", "inchikey": "UYEDGVZDGVIURN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6AsNO5/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4H,(H2,9,10,11)", "smiles": "O[As](=O)(O)c1ccccc1[N+](=O)[O-]"}, {"compound_id": 3123088, "pref_name": "VODUDEUTENTAN SODIUM", "inchikey": "QCVIFBRTTLMEOV-ZOHSNMQTSA-M", "inchi": "InChI=1S/C34H51N5O7.Na/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3;/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43);/q;+1/p-1/t21-,22+,25-,26-,27+;/m1./s1/i2D,3D;", "smiles": "[2H]C[C@@H]1CCC[C@H](C[2H])N1C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](Cc1cn(C(=O)OC)c2ccccc12)C(=O)N[C@H](CCCC)C(=O)[O-].[Na+]"}, {"compound_id": 3455964, "pref_name": "2-(4-ETHYL-3,5-DIMETHYL-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "QKHZNOXCXUNYHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4/c1-6-12-10(4)16-17(11(12)5)13-14-8(2)7-9(3)15-13/h7H,6H2,1-5H3", "smiles": "CCc1c(C)nn(c1C)c2nc(C)cc(C)n2"}, {"compound_id": 3444015, "pref_name": "DICYCLOHEXYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "GCUHVGJLOATSCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36ClN3O4/c1-4-19-29-23(24(27)30-19)22-20(25(31)33-17-11-7-5-8-12-17)15(2)28-16(3)21(22)26(32)34-18-13-9-6-10-14-18/h17-18,22,28H,4-14H2,1-3H3,(H,29,30)", "smiles": "CCc1nc(Cl)c([nH]1)C2C(=C(C)NC(=C2C(=O)OC3CCCCC3)C)C(=O)OC4CCCCC4"}, {"compound_id": 3434148, "pref_name": "(R)-1-(3-(4-FLUOROPHENYL)HEXYL)-1H-1,2,4-TRIAZOLE ", "inchikey": "GEISEJBCEGCTFL-GFCCVEGCSA-N", "inchi": "InChI=1S/C14H18FN3/c1-2-3-12(8-9-18-11-16-10-17-18)13-4-6-14(15)7-5-13/h4-7,10-12H,2-3,8-9H2,1H3/t12-/m1/s1", "smiles": "CCC[C@H](CCn1cncn1)c2ccc(F)cc2"}, {"compound_id": 3243303, "pref_name": "P-METHYLACETOPHENONE", "inchikey": "GNKZMNRKLCTJAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3", "smiles": "O=C(c(ccc(c1)C)c1)C"}, {"compound_id": 3457405, "pref_name": "2-(1,3,4-THIADIAZOL-2-YLAMINO)-N-(1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "BCNKDFKUTGHLTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N6OS2/c13-4(10-6-12-9-3-15-6)1-7-5-11-8-2-14-5/h2-3H,1H2,(H,7,11)(H,10,12,13)", "smiles": "O=C(CNc1nncs1)Nc2nncs2"}, {"compound_id": 3261418, "pref_name": "VINCANTRIL", "inchikey": "KJRKCWPQTXNNOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O/c15-8-1-3-12-10(7-8)9-5-6-16-11-2-4-13(18)17(12)14(9)11/h1,3,7,11,16H,2,4-6H2", "smiles": "Clc1ccc2n3C(=O)CCC4NCCc(c2c1)c34"}, {"compound_id": 3238967, "pref_name": "4-[(2-AMINOPHENYL)METHYL]-O-TOLUIDINE", "inchikey": "IJCUKGXISKDWIV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16N2/c1-10-8-11(6-7-13(10)15)9-12-4-2-3-5-14(12)16/h2-8H,9,15-16H2,1H3", "smiles": "NC1=CC=C(C=C1C)CC=2C=CC=CC2N"}, {"compound_id": 3439162, "pref_name": "4-METHYL-7-(4-(PHENYLAMINO)-6-(4-(PYRIDIN-2-YL)PIPERAZIN-1-YL)-1,3,5-TRIAZIN-2-YLOXY)-2H-CHROMEN-2-ONE", "inchikey": "GJCLVIYPCOJGDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25N7O3/c1-19-17-25(36)38-23-18-21(10-11-22(19)23)37-28-32-26(30-20-7-3-2-4-8-20)31-27(33-28)35-15-13-34(14-16-35)24-9-5-6-12-29-24/h2-12,17-18H,13-16H2,1H3,(H,30,31,32,33)", "smiles": "CC1=CC(=O)Oc2cc(Oc3nc(Nc4ccccc4)nc(n3)N5CCN(CC5)c6ccccn6)ccc12"}, {"compound_id": 3205838, "pref_name": "4-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-FLUOROANILINE HYDROCHLORIDE", "inchikey": "VVWLENLWPZPQGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClF4NO/c14-9-3-1-7(13(16,17)18)5-12(9)20-8-2-4-11(19)10(15)6-8/h1-6H,19H2", "smiles": "C1=CC(=C(C=C1C(F)(F)F)OC2=CC(=C(C=C2)N)F)Cl.Cl"}, {"compound_id": 3451834, "pref_name": "N-(2-BROMOPHENYL)-2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)ACETAMIDE", "inchikey": "NHYKJEKOTRZTAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17BrN4O3S/c1-12-19-18(13-7-3-6-10-16(13)28(26,27)23(19)2)22-24(12)11-17(25)21-15-9-5-4-8-14(15)20/h3-10H,11H2,1-2H3,(H,21,25)", "smiles": "CN1c2c(C)n(CC(=O)Nc3ccccc3Br)nc2c4ccccc4S1(=O)=O"}, {"compound_id": 3256991, "pref_name": "VINORINE", "inchikey": "CLDVMRAEPFQOSD-SZBATKQJSA-N", "inchi": "InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13?,16-,17-,18?,20+,21?/m0/s1", "smiles": "C/C=C1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=NC6=CC=CC=C56"}, {"compound_id": 3255789, "pref_name": "1-ALLYL-4-(4-METHYL-3-PENTENYL)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "YITNGWUNAUULCK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O/c1-4-10-16(13-17)11-8-15(9-12-16)7-5-6-14(2)3/h4,6,8,13H,1,5,7,9-12H2,2-3H3", "smiles": "O=CC1(CC=C)CC=C(CCC=C(C)C)CC1"}, {"compound_id": 3454345, "pref_name": "2-CHLORO-N-(2,3-DIMETHYL-2,3-DIHYDROBENZOFURAN-4-YL)NICOTINAMIDE", "inchikey": "WLTHNMQPJKWOGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2O2/c1-9-10(2)21-13-7-3-6-12(14(9)13)19-16(20)11-5-4-8-18-15(11)17/h3-10H,1-2H3,(H,19,20)", "smiles": "CC1Oc2cccc(NC(=O)c3cccnc3Cl)c2C1C"}, {"compound_id": 3217355, "pref_name": "CANFOSFAMIDE", "inchikey": "OJLHWPALWODJPQ-QNWVGRARSA-N", "inchi": "InChI=1S/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/t20-,21-,23+/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O"}, {"compound_id": 3430608, "pref_name": "4-(3'-FLUOROPHENYLAMINO)-L-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID ", "inchikey": "CDUMSMGLCGECCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13FN4O2/c20-12-5-4-6-13(9-12)23-17-15-11-22-24(14-7-2-1-3-8-14)18(15)21-10-16(17)19(25)26/h1-11H,(H,21,23)(H,25,26)", "smiles": "OC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4cccc(F)c4"}, {"compound_id": 3230674, "pref_name": "POTASSIUM RICINOLEATE", "inchikey": "VAKMIIPDYZXBEV-DPMBMXLASA-M", "inchi": "InChI=1/C18H34O3.K/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;+1/p-1", "smiles": "[K+].CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)[O-]"}, {"compound_id": 3458308, "pref_name": "4-(4-(1H-IMIDAZOL-1-YL)PHENYL)-6-(3-METHOXYPHENYL)-PYRIMIDIN-2-AMINE", "inchikey": "JXSKGHZELRNZQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N5O/c1-26-17-4-2-3-15(11-17)19-12-18(23-20(21)24-19)14-5-7-16(8-6-14)25-10-9-22-13-25/h2-13H,1H3,(H2,21,23,24)", "smiles": "COc1cccc(c1)c2cc(nc(N)n2)c3ccc(cc3)n4ccnc4"}, {"compound_id": 3438495, "pref_name": "2-(4-NITROBENZYL)-6-(4-BROMOPHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "HANZUPHHLFQTIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5BrN4O2S/c11-7-3-1-6(2-4-7)8-5-14-9(12-8)18-10(13-14)15(16)17/h1-5H", "smiles": "[O-][N+](=O)c1nn2cc(nc2s1)c3ccc(Br)cc3"}, {"compound_id": 2126940, "pref_name": "HYDROQUINONE", "inchikey": "QIGBRXMKCJKVMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H", "smiles": "Oc1ccc(O)cc1"}, {"compound_id": 3207561, "pref_name": "DISODIUM 8-HYDROXY-7-[(4-NITROPHENYL)AZO]NAPHTHALENE-1,6-DISULPHONATE", "inchikey": "MQEWRJPFZHNHEF-UHFFFAOYSA-L", "inchi": "InChI=1/C16H11N3O9S2.2Na/c20-16-14-9(2-1-3-12(14)29(23,24)25)8-13(30(26,27)28)15(16)18-17-10-4-6-11(7-5-10)19(21)22;;/h1-8,20H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC2=C(O)C=3C(=CC=CC3S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])C=C1"}, {"compound_id": 3255909, "pref_name": "COLOCYNTHIN", "inchikey": "QKEJRKXVLGOJMB-YYBMGDPWSA-N", "inchi": "InChI=1/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+/t20-,21-,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/s2", "smiles": "CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O"}, {"compound_id": 3238519, "pref_name": "HEXAGLYCEROL", "inchikey": "FWTZRWTUPSQZOG-UHFFFAOYSA-N", "inchi": "InChI=1/C18H38O13/c19-1-13(21)3-27-5-15(23)7-29-9-17(25)11-31-12-18(26)10-30-8-16(24)6-28-4-14(22)2-20/h13-26H,1-12H2", "smiles": "OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO"}, {"compound_id": 3198517, "pref_name": "OXIRANE, 2-METHYL-2-PHENYL-", "inchikey": "MRXPNWXSFCODDY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O/c1-9(7-10-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3", "smiles": "CC1(CO1)c1ccccc1"}, {"compound_id": 3233592, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 9 EO", "inchikey": "MNPROPADUXAVIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H80O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-36-34-51-32-30-49-28-26-47-24-22-45-20-18-40(43)53-38-39(42)37-41/h39,41-42H,2-38H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3233069, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 5 EO", "inchikey": "FIUOZLZFRBEWQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-22-20-33-18-16-31-14-12-26(29)35-24-25(28)23-27/h25,27-28H,2-24H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3445460, "pref_name": "5,6-DIHYDROFLAVOPEREIRINE", "inchikey": "DAGPUIPHACXCSU-UHFFFAOYSA-O", "inchi": "InChI=1S/C17H16N2/c1-2-12-7-8-16-17-14(9-10-19(16)11-12)13-5-3-4-6-15(13)18-17/h3-8,11H,2,9-10H2,1H3/p+1", "smiles": "CCc1ccc2c3[nH]c4ccccc4c3CC[n+]2c1"}, {"compound_id": 3204836, "pref_name": "2,4-HEXADIENOIC ACID, ETHYL ESTER, (2E,4E)-", "inchikey": "OZZYKXXGCOLLLO-TWTPFVCWSA-N", "inchi": "InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+", "smiles": "CCOC(=O)C=CC=CC"}, {"compound_id": 3220409, "pref_name": "THIAZOLE, 5-PROPYL-", "inchikey": "RGPMCMYHWAEMSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NS/c1-2-3-6-4-7-5-8-6/h4-5H,2-3H2,1H3", "smiles": "CCCc1cncs1"}, {"compound_id": 2124886, "pref_name": "PANCURONIUM BROMIDE", "inchikey": "NPIJXCQZLFKBMV-YTGGZNJNSA-L", "inchi": "InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1", "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-]"}, {"compound_id": 3438458, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL ACETATE", "inchikey": "XHXUANMFYXWVNG-ADEWGFFLSA-N", "inchi": "InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C"}, {"compound_id": 3205254, "pref_name": "TRANS-(\u00b1)-HEXAHYDRO-3-METHYLENEBENZOFURAN-2(3H)-ONE", "inchikey": "LKSYKIHTIDDYJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O2/c1-6-7-4-2-3-5-8(7)11-9(6)10/h2-5H,1H2", "smiles": "C=C1C(=O)Oc2ccccc12"}, {"compound_id": 3233986, "pref_name": "OCTYL 2-PYRIDYL ETHER", "inchikey": "YRRNIRAKWMOLTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14-13/h7-8,10-11H,2-6,9,12H2,1H3", "smiles": "CCCCCCCCOc1ncccc1"}, {"compound_id": 3239999, "pref_name": "TETRAHYDROFURFURYL DOCOSANOATE", "inchikey": "SSUIWAUQJQTACD-UHFFFAOYSA-N", "inchi": "InChI=1/C27H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(28)30-25-26-22-21-24-29-26/h26H,2-25H2,1H3", "smiles": "O=C(OCC1OCCC1)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3256525, "pref_name": "OCTYLBICYCLOHEPTENEDICARBOXIMIDE", "inchikey": "WLLGXSLBOPFWQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3", "smiles": "CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O"}, {"compound_id": 3232172, "pref_name": "STEAROYL METHYL BETA-ALANINE", "inchikey": "GMHCJCQMNYOULB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)23(2)20-19-22(25)26/h3-20H2,1-2H3,(H,25,26)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(C)CCC(=O)O"}, {"compound_id": 3460456, "pref_name": "5-(2-(4-PHENYLPIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "LYJPWWDACSDFEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O2/c24-19-20-17-7-6-16(14-18(17)21-19)25-13-12-22-8-10-23(11-9-22)15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H2,20,21,24)", "smiles": "O=C1Nc2ccc(OCCN3CCN(CC3)c4ccccc4)cc2N1"}, {"compound_id": 3235840, "pref_name": "PROPANENITRILE, 3,3'-(1,4-BUTANEDIYLBIS(OXY))BIS-", "inchikey": "RCRNVWKZQROUJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h1-4,7-10H2", "smiles": "N#CCCOCCCCOCCC#N"}, {"compound_id": 3197321, "pref_name": "PHOSPHONODITHIOIC ACID, ETHYL-, S-[4-(1,1-DIMETHYLETHYL)PHENYL] O-ETHYL ESTER", "inchikey": "MRARSQDSGPVQSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23OPS2/c1-6-15-16(17,7-2)18-13-10-8-12(9-11-13)14(3,4)5/h8-11H,6-7H2,1-5H3", "smiles": "CCO[P](=S)(CC)Sc1ccc(cc1)C(C)(C)C"}, {"compound_id": 3452023, "pref_name": "5-NITRO-1-(PROP-2YNYL)-2-TRIFLUOROMETHYL)-1HBENZIMIDAZOLE", "inchikey": "KBQQFGRLBCERKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6F3N3O2/c1-2-5-16-9-4-3-7(17(18)19)6-8(9)15-10(16)11(12,13)14/h1,3-4,6H,5H2", "smiles": "[O-][N+](=O)c1ccc2c(c1)nc(n2CC#C)C(F)(F)F"}, {"compound_id": 3446987, "pref_name": "5,7-DIMETHYL-N-(QUINOLIN-8-YL)-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "HFOXYAPCRUPHDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N6O2S/c1-10-9-11(2)22-15(18-10)19-16(20-22)25(23,24)21-13-7-3-5-12-6-4-8-17-14(12)13/h3-9,21H,1-2H3", "smiles": "Cc1cc(C)n2nc(nc2n1)S(=O)(=O)Nc3cccc4cccnc34"}, {"compound_id": 3248585, "pref_name": "2,2'-(1,2-ETHANEDIYLBIS(IMINOCARBONYL))BISBENZOIC ACID", "inchikey": "VDGWBERLBOLCGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O6/c21-15(11-5-1-3-7-13(11)17(23)24)19-9-10-20-16(22)12-6-2-4-8-14(12)18(25)26/h1-8H,9-10H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)", "smiles": "OC(=O)c1ccccc1C(=O)NCCNC(=O)c1ccccc1C(=O)O"}, {"compound_id": 3450820, "pref_name": "2-CHLORO-5-(1,1,3-TRIOXO-1,3,4,5,6,7-HEXAHYDRO-1LAMBDA*6*-BENZO[D]ISOTHIAZOL-2-YL)-BENZOIC ACID ISOPROPYL ESTER", "inchikey": "JRHFWWNBUNIGPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO5S/c1-10(2)24-17(21)13-9-11(7-8-14(13)18)19-16(20)12-5-3-4-6-15(12)25(19,22)23/h7-10H,3-6H2,1-2H3", "smiles": "CC(C)OC(=O)c1cc(ccc1Cl)N2C(=O)C3=C(CCCC3)S2(=O)=O"}, {"compound_id": 3198575, "pref_name": "(Z,E)-(\u00b1)-4-(7-METHOXY-3,7-DIMETHYLOCTYLIDENE)-3-METHYLPENT-2-ENE-1,5-DIOIC ACID", "inchikey": "IWKNJYKHJUQZSN-UHFFFAOYSA-L", "inchi": "InChI=1/C17H28O5.2Na/c1-12(7-6-10-17(3,4)22-5)8-9-14(16(20)21)13(2)11-15(18)19;;/h9,11-12H,6-8,10H2,1-5H3,(H,18,19)(H,20,21);;/q;2*+1/p-2", "smiles": "COC(C)(C)CCCC(C)CC=C(C(=CC(=O)O[Na])C)C(=O)O[Na]"}, {"compound_id": 3207934, "pref_name": "N-NITROSODIBENZYLAMINE", "inchikey": "RZJLAUZAMYYGMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O/c17-15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2", "smiles": "O=NN(Cc1ccccc1)Cc2ccccc2"}, {"compound_id": 3441168, "pref_name": "6-BROMO-2-(PYRIDIN-3-YL)CHROMAN-4-ONE", "inchikey": "HPIKEKWGPKDJPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrNO2/c15-10-3-4-13-11(6-10)12(17)7-14(18-13)9-2-1-5-16-8-9/h1-6,8,14H,7H2", "smiles": "Brc1ccc2OC(CC(=O)c2c1)c3cccnc3"}, {"compound_id": 3235199, "pref_name": "2-BROMO-4-BUTANOLIDE", "inchikey": "LFJJGHGXHXXDFT-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5BrO2/c5-3-1-2-7-4(3)6/h3H,1-2H2", "smiles": "O=C1OCCC1Br"}, {"compound_id": 3439388, "pref_name": "3-((1H-BENZO[D]IMIDAZOL-1-YL)METHYL)-5,5-DIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "UTQMTYYFMRHAOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N4O2/c28-21-23(17-9-3-1-4-10-17,18-11-5-2-6-12-18)25-22(29)27(21)16-26-15-24-19-13-7-8-14-20(19)26/h1-15H,16H2,(H,25,29)", "smiles": "O=C1NC(C(=O)N1Cn2cnc3ccccc23)(c4ccccc4)c5ccccc5"}, {"compound_id": 3436529, "pref_name": "2-(DIPROPYLAMINO)-N-(3-MERCAPTO-5-P-TOLYL-4H-1,2,4-TRIAZOL-4-YL)ACETAMIDE", "inchikey": "IOCIZRLFEOUSIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N5OS/c1-4-10-21(11-5-2)12-15(23)20-22-16(18-19-17(22)24)14-8-6-13(3)7-9-14/h6-9H,4-5,10-12H2,1-3H3,(H,19,24)(H,20,23)", "smiles": "CCCN(CCC)CC(=O)Nn1c(S)nnc1c2ccc(C)cc2"}, {"compound_id": 3248482, "pref_name": "[BICYCLO[2.2.1]HEPT-5-EN-2-YLMETHYL](METHYL)[(1,2,3,4,4A,5,8,8A-OCTAHYDRO-1,4:5,8-DIMETHANONAPHTHALEN-2-YL)METHYL]PHOSPHINE", "inchikey": "SGWVAMSJVBTVOB-UHFFFAOYSA-N", "inchi": "InChI=1/C22H31P/c1-23(11-18-7-13-2-3-14(18)6-13)12-19-9-17-10-20(19)22-16-5-4-15(8-16)21(17)22/h2-5,13-22H,6-12H2,1H3", "smiles": "C1=CC2CC1CC2CP(C)CC3CC4CC3C5C6C=CC(C6)C45"}, {"compound_id": 3199742, "pref_name": "5(OR 6)-METHYL-7(OR 8)-(1-METHYLETHYL)BICYCLO[2.2.2]OCT-5-ENE-2-CARBALDEHYDE", "inchikey": "BNAYNPKNDLTBTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-8(2)12-6-10-5-11(7-14)13(12)4-9(10)3/h7-8,11-13H,4-6H2,1-3H3", "smiles": "CC(C)C1CC2=C(C)CC1C(C2)C=O"}, {"compound_id": 3240474, "pref_name": "TRANS-3-METHYLENECYCLOPROPANE-1,2-DICARBOXYLIC ACID", "inchikey": "XZVHROKAQFFOCA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6O4/c1-2-3(5(7)8)4(2)6(9)10/h3-4H,1H2,(H,7,8)(H,9,10)", "smiles": "O=C(O)C1C(=C)C1C(=O)O"}, {"compound_id": 3224538, "pref_name": "3H-PYRAZOL-3-ONE, 4-[(6-CHLORO-1,3-DIHYDRO-1,3-DIPHENYL-2H-IMIDAZO[4,5-B]QUINOXALIN-2-YLIDENE)ETHYLIDENE]-2,4-DIHYDRO-5-METHYL-2-PHENYL-", "inchikey": "WQQIRVDPRMDMIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H23ClN6O/c1-22-27(33(41)40(37-22)26-15-9-4-10-16-26)18-20-30-38(24-11-5-2-6-12-24)31-32(39(30)25-13-7-3-8-14-25)36-29-21-23(34)17-19-28(29)35-31/h2-21H,1H3/b27-18-,30-20+", "smiles": "CC1=NN(C(=O)/C/1=CC=c1/n(c2nc3ccc(Cl)cc3nc2n1c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3195851, "pref_name": "21-HYDROXYPREGN-4-ENE-3,11,20-TRIONE 21-PIVALATE", "inchikey": "MFNKUOBOAMIHNU-HEDGWYKQSA-N", "inchi": "InChI=1S/C26H36O5/c1-24(2,3)23(30)31-14-21(29)19-9-8-18-17-7-6-15-12-16(27)10-11-25(15,4)22(17)20(28)13-26(18,19)5/h12,17-19,22H,6-11,13-14H2,1-5H3/t17-,18-,19-,22-,25+,26+/m0/s1", "smiles": "CC(C)(C)C(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C"}, {"compound_id": 3199020, "pref_name": "2-BENZYL-4,4,6-TRIMETHYL-1,3-DIOXANE", "inchikey": "KSEFBQCEGMTNPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-11-10-14(2,3)16-13(15-11)9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3", "smiles": "CC1CC(C)(C)OC(Cc2ccccc2)O1"}, {"compound_id": 3244967, "pref_name": "11\u00df,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 21-BUTYRATE", "inchikey": "YZNQMPPBWQTLFJ-TUFAYURCSA-N", "inchi": "InChI=1/C25H36O6/c1-4-5-21(29)31-14-20(28)25(30)11-9-18-17-7-6-15-12-16(26)8-10-23(15,2)22(17)19(27)13-24(18,25)3/h12,17-19,22,27,30H,4-11,13-14H2,1-3H3", "smiles": "O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)CCC"}, {"compound_id": 3430649, "pref_name": "(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-(2-CARBOXYBENZYLOXY)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID", "inchikey": "KYMKGVZEPKQMPS-RDDJMYFXSA-N", "inchi": "InChI=1S/C38H54O5/c1-33(2)18-20-38(32(41)42)21-19-36(6)26(27(38)22-33)12-13-29-35(5)16-15-30(34(3,4)28(35)14-17-37(29,36)7)43-23-24-10-8-9-11-25(24)31(39)40/h8-12,27-30H,13-23H2,1-7H3,(H,39,40)(H,41,42)/t27-,28-,29+,30-,35-,36+,37+,38-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3427048, "pref_name": "3-ETHYL-8-METHOXY-QUINOLINE-5-CARBOXYLIC ACID (3,5-DICHLORO-PYRIDIN-4-YL)-AMIDE ", "inchikey": "RDNSHMMDOPSGFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N3O2/c1-3-10-6-12-11(4-5-15(25-2)16(12)22-7-10)18(24)23-17-13(19)8-21-9-14(17)20/h4-9H,3H2,1-2H3,(H,21,23,24)", "smiles": "CCc1cnc2c(OC)ccc(C(=O)Nc3c(Cl)cncc3Cl)c2c1"}, {"compound_id": 3240989, "pref_name": "ETHYL HEXAHYDRO-1-METHYL-4-PHENYL-1H-AZEPINE-4-CARBOXYLATE, COMPOUND WITH CITRIC ACID (1:1)", "inchikey": "KCVHFFSPDODYOG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H23NO2.C6H8O7/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,8-9H,3,7,10-13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCOC(=O)C1(CCCN(C)CC1)c2ccccc2.OC(=O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3214944, "pref_name": "PYREN-2-YLMETHYL HYDROGEN SULFATE", "inchikey": "BXQLMAIEVDQAEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O4S/c18-22(19,20)21-10-11-8-14-6-4-12-2-1-3-13-5-7-15(9-11)17(14)16(12)13/h1-9H,10H2,(H,18,19,20)", "smiles": "c1cc2ccc3cc(cc4ccc(c1)c2c34)COS(=O)(=O)O"}, {"compound_id": 2128600, "pref_name": "UPROSERTIB", "inchikey": "AXTAPYRUEKNRBA-JTQLQIEISA-N", "inchi": "InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1", "smiles": "Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl"}, {"compound_id": 3232366, "pref_name": "DISODIUM 2-[3-(2,4-DICHLOROPHENYL)-1-ETHYLTRIAZEN-2-YL]-5-SULPHONATOBENZOATE", "inchikey": "AIUSKUKQDFBYCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2N3O5S/c1-2-20(19-18-13-5-3-9(16)7-12(13)17)14-6-4-10(26(23,24)25)8-11(14)15(21)22/h3-8H,2H2,1H3,(H,21,22)(H,23,24,25)", "smiles": "[Na+].[Na+].CCN(N=Nc1ccc(Cl)cc1Cl)c2ccc(cc2C([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3452509, "pref_name": "3-(2-(BENZO[D]THIAZOL-2-YLTHIO)ACETAMIDO)-4-CHLOROBENZOIC ACID", "inchikey": "VSVYRWKXAYDDMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN2O3S2/c17-10-6-5-9(15(21)22)7-12(10)18-14(20)8-23-16-19-11-3-1-2-4-13(11)24-16/h1-7H,8H2,(H,18,20)(H,21,22)", "smiles": "OC(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3s2)c1"}, {"compound_id": 3261590, "pref_name": "2-ETHYLHEXYL [(OXAN-2-YL)SULFANYL]ACETATE", "inchikey": "ZBJLNUHXTGBBHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O3S/c1-3-5-8-13(4-2)11-18-14(16)12-19-15-9-6-7-10-17-15/h13,15H,3-12H2,1-2H3/t13-,15-/m1/s1", "smiles": "CCCCC(CC)COC(=O)CSC1CCCCO1"}, {"compound_id": 3436396, "pref_name": "6-[[(1R,3AS,5AR,5BR,7AR,9E,11AR,11BR,13AR,13BR)-9-(6-HYDROXY-4,4-DIMETHYL-6-OXO-HEXANOYL)OXYIMINO-1-ISOPROPENYL-5A,5B,8,8,11A-PENTAMETHYL-2,3,4,5,6,7,7A,10,11,11B,12,13,13A,13B-TETRADECAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL]AMINO]OXY-3,3-DIMETHYL-6-OXO-HEXANOIC ACID", "inchikey": "IHMMICVEEJBMRL-NKKLUGFKSA-N", "inchi": "InChI=1S/C45H72N2O8/c1-28(2)29-14-23-45(47-55-37(53)18-20-40(5,6)27-35(50)51)25-24-43(10)30(38(29)45)12-13-32-42(9)21-16-33(41(7,8)31(42)15-22-44(32,43)11)46-54-36(52)17-19-39(3,4)26-34(48)49/h29-32,38,47H,1,12-27H2,2-11H3,(H,48,49)(H,50,51)/b46-33+/t29-,30+,31-,32+,38+,42-,43+,44+,45-/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC\\C(=N/OC(=O)CCC(C)(C)CC(=O)O)\\C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NOC(=O)CCC(C)(C)CC(=O)O"}, {"compound_id": 3238769, "pref_name": "PHME[SICH2CH2SIMEPHO]", "inchikey": "XWQFXZFKKAPFLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20OSi2/c1-18(15-9-5-3-6-10-15)13-14-19(2,17-18)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3", "smiles": "C[Si]1(CC[Si](C)(O1)c1ccccc1)c1ccccc1;C[Si]1(CC[Si](C)(O1)c2ccccc2)c3ccccc3"}, {"compound_id": 3427501, "pref_name": "N-(4-CYANOPHENYLCARBAMOYL)-3-(2,6-DICHLOROPHENYL)ACRYLIMIDAMIDE ", "inchikey": "FUFBFRRUUFPEKU-CMDGGOBGSA-N", "inchi": "InChI=1S/C17H12Cl2N4O/c18-14-2-1-3-15(19)13(14)8-9-16(21)23-17(24)22-12-6-4-11(10-20)5-7-12/h1-9H,(H3,21,22,23,24)/b9-8+", "smiles": "Clc1cccc(Cl)c1\\C=C\\C(=N)NC(=O)Nc2ccc(cc2)C#N"}, {"compound_id": 3232124, "pref_name": "1,3-DIMETHYL-1,1,3,3-TETRAPHENYLDISILOXANE", "inchikey": "RFGGTTPASBFBTB-UHFFFAOYSA-N", "inchi": "InChI=1/C26H26OSi2/c1-28(23-15-7-3-8-16-23,24-17-9-4-10-18-24)27-29(2,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,1-2H3", "smiles": "O([Si](C=1C=CC=CC1)(C=2C=CC=CC2)C)[Si](C=3C=CC=CC3)(C=4C=CC=CC4)C"}, {"compound_id": 3200394, "pref_name": "TETRASODIUM 3,3'-[(4-METHYL-1,2-PHENYLENE)BIS[IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO[2-(ACETYLAMINO)-5-METHOXY-4,1-PHENYLENE]AZO]]BISNAPHTHALENE-1,5-DISULPHONATE", "inchikey": "JKXPVKKQHQTRBS-UHFFFAOYSA-J", "inchi": "InChI=1/C51H42Cl2N16O16S4.4Na/c1-23-12-13-32(56-48-60-46(52)62-50(64-48)58-38-19-34(54-24(2)70)36(21-40(38)84-4)68-66-26-15-30-28(44(17-26)88(78,79)80)8-6-10-42(30)86(72,73)74)33(14-23)57-49-61-47(53)63-51(65-49)59-39-20-35(55-25(3)71)37(22-41(39)85-5)69-67-27-16-31-29(45(18-27)89(81,82)83)9-7-11-43(31)87(75,76)77;;;;/h6-22H,1-5H3,(H,54,70)(H,55,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,56,58,60,62,64)(H2,57,59,61,63,65);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=C(NC=2N=C(Cl)N=C(N2)NC3=CC=C(C=C3NC=4N=C(Cl)N=C(N4)NC5=CC(NC(=O)C)=C(N=NC=6C=C7C(C=CC=C7S(=O)(=O)[O-])=C(C6)S(=O)(=O)[O-])C=C5OC)C)C(OC)=CC1N=NC=8C=C9C(C=CC=C9S(=O)(=O)[O-])=C(C8)S(=O)(=O)[O-])C"}, {"compound_id": 3443681, "pref_name": "3-(1H-INDOL-3-YL)-N-PENTYLPROPANAMIDE", "inchikey": "RBVCYLNUHPAURN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O/c1-2-3-6-11-17-16(19)10-9-13-12-18-15-8-5-4-7-14(13)15/h4-5,7-8,12,18H,2-3,6,9-11H2,1H3,(H,17,19)", "smiles": "CCCCCNC(=O)CCc1c[nH]c2ccccc12"}, {"compound_id": 3240938, "pref_name": "(3\u00df,5A)-4-METHYLSTIGMASTA-7,24(28)-DIEN-3-OL", "inchikey": "LPZCCMIISIBREI-GUPKAATASA-N", "inchi": "InChI=1/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3", "smiles": "OC1CCC2(C)C3C(=CCC2C1C)C4CCC(C(C)CCC(=CC)C(C)C)C4(C)CC3"}, {"compound_id": 3240742, "pref_name": "TERT-BUTYL CARBAMATE", "inchikey": "LFKDJXLFVYVEFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)", "smiles": "CC(C)(C)OC(=O)N"}, {"compound_id": 3434800, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL 4-NITROBENZOATE", "inchikey": "NIQRSODRYNOKNE-PLMTUMEDSA-N", "inchi": "InChI=1S/C21H19NO7/c1-12-16(28-19(23)13-3-5-15(6-4-13)22(25)26)7-9-21(2)17(12)20(24)29-18(21)14-8-10-27-11-14/h3-6,8,10-11,16,18H,7,9H2,1-2H3/t16-,18+,21-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3450162, "pref_name": "NICOTINIC ACID(1S,2S,5S,6S,7S,8S,9R,12R)-7-ACETOXY-5-BENZOYLOXY-2,8-DIHYDROXY-2,6,10,10-TETRAMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-12-YL ESTER ", "inchikey": "QJLDVVCNHSFSOM-SHGWSHSSSA-N", "inchi": "InChI=1S/C30H35NO9/c1-17(32)37-24-22(33)21-23(39-26(35)19-12-9-15-31-16-19)30(40-27(21,2)3)28(4,36)14-13-20(29(24,30)5)38-25(34)18-10-7-6-8-11-18/h6-12,15-16,20-24,33,36H,13-14H2,1-5H3/t20-,21+,22-,23+,24+,28-,29-,30-/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@@H](O)[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@]4(OC2(C)C)[C@@](C)(O)CC[C@H](OC(=O)c5ccccc5)[C@@]14C"}, {"compound_id": 3248514, "pref_name": "3-METHYL-3-PENTANOL", "inchikey": "FRDAATYAJDYRNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3", "smiles": "CCC(C)(O)CC"}, {"compound_id": 3458592, "pref_name": "N-(4-FLUOROBENZYL)-5-HYDROXY-2-ISOPROPYL-1-METHYL-6-OXO-1,6-DIHYDROPYRIMIDINE-4-CARBOXAMIDE", "inchikey": "JFVFSYGQPDGHQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18FN3O3/c1-9(2)14-19-12(13(21)16(23)20(14)3)15(22)18-8-10-4-6-11(17)7-5-10/h4-7,9,21H,8H2,1-3H3,(H,18,22)", "smiles": "CC(C)C1=NC(=C(O)C(=O)N1C)C(=O)NCc2ccc(F)cc2"}, {"compound_id": 3209605, "pref_name": "BENZENAMINE, N-ETHYL-2-METHYL-5-NITRO-", "inchikey": "JGBJNRPKVSUFSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c1-3-10-9-6-8(11(12)13)5-4-7(9)2/h4-6,10H,3H2,1-2H3", "smiles": "CCNc1c(C)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3215486, "pref_name": "PROFLAVIN", "inchikey": "WDVSHHCDHLJJJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2", "smiles": "Nc1ccc2cc3ccc(N)cc3nc2c1"}, {"compound_id": 3234078, "pref_name": "1-PENTAFLUOROETHYLETHANOL", "inchikey": "BUGIAHXXBFVPGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5F5O/c1-2(10)3(5,6)4(7,8)9/h2,10H,1H3", "smiles": "CC(O)C(F)(F)C(F)(F)F"}, {"compound_id": 3260396, "pref_name": "2,4,6-TRIFLUOROPYRIMIDINE", "inchikey": "NTSYSQNAPGMSIH-UHFFFAOYSA-N", "inchi": "InChI=1/C4HF3N2/c5-2-1-3(6)9-4(7)8-2/h1H", "smiles": "FC=1N=C(F)C=C(F)N1"}, {"compound_id": 3250390, "pref_name": "2,16,20-TRIHYDROXY-9,10,14-TRIMETHYL-1,11,22-TRIOXO-4,9-CYCLO-9,10-SECOCHOLESTA-2,5-DIEN-25-YL ACETATE", "inchikey": "XZBVNQWNPRMHRH-OKKKKJPTSA-N", "inchi": "InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,14,19,21-22,25,34-35,39H,11-13,15-16H2,1-9H3/t19?,21-,22?,25+,29+,30-,31+,32?/m1/s1", "smiles": "CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O"}, {"compound_id": 2128535, "pref_name": "TRICHLOROACETIC ACID", "inchikey": "YNJBWRMUSHSURL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)", "smiles": "O=C(O)C(Cl)(Cl)Cl"}, {"compound_id": 3197891, "pref_name": "3-AMINOPYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "KMRVTZLKQPFHFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7)", "smiles": "Nc1c(cn[nH]1)C(=O)[O-]"}, {"compound_id": 3235766, "pref_name": "DILAZEP", "inchikey": "QVZCXCJXTMIDME-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3", "smiles": "COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1"}, {"compound_id": 3232326, "pref_name": "N-METHYLCYCLOHEXANAMINE", "inchikey": "XTUVJUMINZSXGF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3", "smiles": "CNC1CCCCC1"}, {"compound_id": 3257590, "pref_name": "2-METHOXYTHIOPHENE", "inchikey": "OKEHURCMYKPVFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6OS/c1-6-5-3-2-4-7-5/h2-4H,1H3", "smiles": "COc1cccs1"}, {"compound_id": 3452868, "pref_name": "4-AMINO-N'-[1-(3-CHLOROPHENYL)ETHYLIDENE]BUTANEHYDRAZIDE", "inchikey": "HLDXMTWANLHQFR-DHDCSXOGSA-N", "inchi": "InChI=1S/C12H16ClN3O/c1-9(10-4-2-5-11(13)8-10)15-16-12(17)6-3-7-14/h2,4-5,8H,3,6-7,14H2,1H3,(H,16,17)/b15-9-", "smiles": "C\\C(=N\\NC(=O)CCCN)\\c1cccc(Cl)c1"}, {"compound_id": 3236935, "pref_name": "MC-AR", "inchikey": "PIBNCDNEMSHYQS-QBBRADEDSA-N", "inchi": "InChI=1S/C46H68N10O12/c1-24(22-25(2)35(68-9)23-31-14-11-10-12-15-31)17-18-32-26(3)38(58)54-34(44(64)65)19-20-36(57)56(8)30(7)42(62)51-28(5)40(60)50-29(6)41(61)55-37(45(66)67)27(4)39(59)53-33(43(63)52-32)16-13-21-49-46(47)48/h10-12,14-15,17-18,22,25-29,32-35,37H,7,13,16,19-21,23H2,1-6,8-9H3,(H,50,60)(H,51,62)(H,52,63)(H,53,59)(H,54,58)(H,55,61)(H,64,65)(H,66,67)(H4,47,48,49)/b18-17+,24-22+/t25-,26-,27-,28+,29-,32-,33-,34+,35-,37+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3259955, "pref_name": "4,5-DIHYDRO-2-VINYL-1H-IMIDAZOLE", "inchikey": "QDSPSYXUNKKWMN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8N2/c1-2-5-6-3-4-7-5/h2H,1,3-4H2,(H,6,7)", "smiles": "N1=C(C=C)NCC1"}, {"compound_id": 3256319, "pref_name": "1-[2-[[4-[[2,5-DICHLORO-4-[(DIMETHYLAMINO)SULPHONYL]PHENYL]AZO]PHENYL]ETHYLAMINO]ETHYL]-1,1-DIMETHYLHYDRAZINIUM CHLORIDE", "inchikey": "COZYLWSYSIUNFG-UHFFFAOYSA-M", "inchi": "InChI=1/C20H29Cl2N6O2S.ClH/c1-6-27(11-12-28(4,5)23)16-9-7-15(8-10-16)24-25-19-13-18(22)20(14-17(19)21)31(29,30)26(2)3;/h7-10,13-14H,6,11-12,23H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O=S(=O)(C=1C=C(Cl)C(N=NC2=CC=C(C=C2)N(CC)CC[N+](N)(C)C)=CC1Cl)N(C)C"}, {"compound_id": 3458451, "pref_name": "(2S)-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)BENZYL]-2-OXOETHYL}-3-PHENYL-2-({[4-(TRIFLUOROMETHYL)PHENYL]ACETYL}AMINO)PROPANAMIDE", "inchikey": "GVGRFAILDAPPJS-JWDFLIAJSA-N", "inchi": "InChI=1S/C30H29F3N4O6S/c31-30(32,33)22-12-8-20(9-13-22)16-26(38)35-24(15-18-4-2-1-3-5-18)29(41)36-23(28(34)40)14-19-6-10-21(11-7-19)25-17-27(39)37-44(25,42)43/h1-13,23-25H,14-17H2,(H2,34,40)(H,35,38)(H,36,41)(H,37,39)/t23-,24-,25?/m0/s1", "smiles": "NC(=O)[C@H](Cc1ccc(cc1)C2CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccc(cc4)C(F)(F)F"}, {"compound_id": 2127918, "pref_name": "PROCATEROL", "inchikey": "FKNXQNWAXFXVNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)", "smiles": "CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12"}, {"compound_id": 3249270, "pref_name": "PIRMAGREL", "inchikey": "LIFOFTJHFFTNRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O2/c16-13(17)8-3-1-2-5-11-6-4-7-12-9-14-10-15(11)12/h4,6-7,9-10H,1-3,5,8H2,(H,16,17)", "smiles": "OC(=O)CCCCCc1cccc2cncn12"}, {"compound_id": 3193322, "pref_name": "DIMETHYL METHYLOXOSUCCINATE", "inchikey": "VWJXAXXLEPMWJY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O5/c1-4(6(9)11-2)5(8)7(10)12-3/h4H,1-3H3", "smiles": "O=C(OC)C(=O)C(C(=O)OC)C"}, {"compound_id": 3233140, "pref_name": "ACETAMIDE, N-[8-[[5-(AMINOSULFONYL)-2-HYDROXYPHENYL]AZO]-7-HYDROXY-1-NAPHTHALENYL]-", "inchikey": "NNBUGSPAWSEUQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O5S/c1-10(23)20-13-4-2-3-11-5-7-16(25)18(17(11)13)22-21-14-9-12(28(19,26)27)6-8-15(14)24/h2-9,24-25H,1H3,(H,20,23)(H2,19,26,27)/b22-21+", "smiles": "CC(=O)Nc1cccc2ccc(O)c(N=Nc3c(O)ccc(c3)S(=O)(=O)N)c12"}, {"compound_id": 3214292, "pref_name": "6-CHLORO-2-(4-CHLOROPHENYL)-2H-1-BENZOPYRAN", "inchikey": "BVVWAIYTJZYVGS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10Cl2O/c16-12-4-1-10(2-5-12)14-7-3-11-9-13(17)6-8-15(11)18-14/h1-9,14H", "smiles": "ClC1=CC=C(C=C1)C2OC=3C=CC(Cl)=CC3C=C2"}, {"compound_id": 3259910, "pref_name": "LOFENTANIL", "inchikey": "IMYHGORQCPYVBZ-NLFFAJNJSA-N", "inchi": "InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1", "smiles": "CCC(=O)N(c1ccccc1)[C@@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@H]1C"}, {"compound_id": 3428502, "pref_name": "(5,7-DICHLORO-1H-INDOL-2-YL)(4-METHYLPIPERAZIN-1-YL)METHANONE ", "inchikey": "KPSNDDMXZUDTOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15Cl2N3O/c1-18-2-4-19(5-3-18)14(20)12-7-9-6-10(15)8-11(16)13(9)17-12/h6-8,17H,2-5H2,1H3", "smiles": "CN1CCN(CC1)C(=O)c2cc3cc(Cl)cc(Cl)c3[nH]2"}, {"compound_id": 3220692, "pref_name": "ALLYL CYCLOHEXANEVALERATE", "inchikey": "NDXGAVFJHHVIQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O2/c1-2-12-16-14(15)11-7-6-10-13-8-4-3-5-9-13/h2,13H,1,3-12H2", "smiles": "C=CCOC(=O)CCCCC1CCCCC1"}, {"compound_id": 3194499, "pref_name": "1,1'-(OCTYLIMINO)DIPROPAN-2-OL", "inchikey": "QNRXIVCOPVCHAA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H31NO2/c1-4-5-6-7-8-9-10-15(11-13(2)16)12-14(3)17/h13-14,16-17H,4-12H2,1-3H3", "smiles": "OC(C)CN(CCCCCCCC)CC(O)C"}, {"compound_id": 3230535, "pref_name": "2,6-DIMETHYLPYRIDIN-4-AMINE", "inchikey": "ZJXMKPARTVOUAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3,(H2,8,9)", "smiles": "Cc1cc(N)cc(C)n1"}, {"compound_id": 3210790, "pref_name": "1-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-1-PENTEN-3-ONE", "inchikey": "VPKMGDRERYMTJX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3", "smiles": "CCC(=O)C=CC1C(=CCCC1(C)C)C"}, {"compound_id": 3221468, "pref_name": "N-METHYLHEPTYLAMINE", "inchikey": "LTGYRKOQQQWWAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N/c1-3-4-5-6-7-8-9-2/h9H,3-8H2,1-2H3", "smiles": "CCCCCCCNC"}, {"compound_id": 3251887, "pref_name": "1-METHOXYBICYCLO[2.2.2]OCT-5-ENE-2-CARBONITRILE", "inchikey": "XQFSLPUVWRXWSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO/c1-12-10-4-2-8(3-5-10)6-9(10)7-11/h2,4,8-9H,3,5-6H2,1H3", "smiles": "N#CC1CC2C=CC1(OC)CC2"}, {"compound_id": 3209684, "pref_name": "METHYL N-[3-ACETYLAMINO)-4-(2-CYANO-4-NITROPHENYLAZO)PHENYL]-N-[(1-METHOXY)ACETYL]GLYCINATE", "inchikey": "DSYAJHRMVXOBRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N6O7/c1-13(28)23-19-9-15(26(11-20(29)33-2)12-21(30)34-3)4-7-18(19)25-24-17-6-5-16(27(31)32)8-14(17)10-22/h4-9H,11-12H2,1-3H3,(H,23,28)", "smiles": "CC(=O)Nc1cc(N(CC(=O)OC)CC(=O)OC)ccc1N=Nc1ccc(N(=O)=O)cc1C#N"}, {"compound_id": 3457877, "pref_name": "1-(2-METHOXYPHENYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "JHNIFOMTRRBKGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N9O2S2/c1-36-10-12-37(13-11-36)23-15-21-19(14-22(23)33-27(40)32-20-7-3-4-8-24(20)38-2)26(31-17-30-21)41-28-35-34-25(39-28)18-6-5-9-29-16-18/h3-9,14-17H,10-13H2,1-2H3,(H2,32,33,40)", "smiles": "COc1ccccc1NC(=S)Nc2cc3c(Sc4oc(nn4)c5cccnc5)ncnc3cc2N6CCN(C)CC6"}, {"compound_id": 3219211, "pref_name": "1-(MORPHOLIN-4-YL)PROP-2-EN-1-ONE", "inchikey": "XLPJNCYCZORXHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO2/c1-2-7(9)8-3-5-10-6-4-8/h2H,1,3-6H2", "smiles": "C=CC(=O)N1CCOCC1"}, {"compound_id": 3226089, "pref_name": "2-PHENYLPROPYL SALICYLATE", "inchikey": "SYBHSJVPHKONAA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16O3/c1-12(13-7-3-2-4-8-13)11-19-16(18)14-9-5-6-10-15(14)17/h2-10,12,17H,11H2,1H3", "smiles": "O=C(OCC(C=1C=CC=CC1)C)C=2C=CC=CC2O"}, {"compound_id": 3254755, "pref_name": "(1,1,2,2-2H4)ETHANE-1,2-(2H2)DIOL", "smiles": "OCCO"}, {"compound_id": 2321094, "pref_name": "ELUBRIXIN", "inchikey": "YQYFEGTYCUQBEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)", "smiles": "O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl"}, {"compound_id": 3460042, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N-ISOPROPYL-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "VOEVWWDYQIDNFO-NUSLZGIJSA-N", "inchi": 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"InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2", "smiles": "Oc1ccccc1Cc1ccccc1O"}, {"compound_id": 3214495, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONO(2-CYANOETHYL) ESTER", "inchikey": "CSRPULGNFIOKDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO4/c8-4-1-5-12-7(11)3-2-6(9)10/h2-3H,1,5H2,(H,9,10)/b3-2-", "smiles": "OC(=O)/C=CC(=O)OCCC#N"}, {"compound_id": 3220027, "pref_name": "ETHANOL, 2,2'-[[2-(ACETYLOXY)ETHYL]IMINO]BIS-", "inchikey": "COYBSBIBDYUILE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO4/c1-8(12)13-7-4-9(2-5-10)3-6-11/h10-11H,2-7H2,1H3", "smiles": "CC(=O)OCCN(CCO)CCO"}, {"compound_id": 3237177, "pref_name": "2,2-BIS(((1-OXOALLYL)OXY)METHYL)BUTYL 13-(HYDROXYMETHYL)-10,16-DIOXO-13-(((1-OXOALLYL)OXY)METHYL)-11,15-DIOXA-2,9-DIAZAOCTADEC-17-ENOATE", "inchikey": "RHXQAXOEKCKWIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H46N2O13/c1-6-24(35)41-18-30(10-5,19-42-25(36)7-2)20-45-28(39)32-15-13-11-12-14-16-33-29(40)46-23-31(17-34,21-43-26(37)8-3)22-44-27(38)9-4/h6-9,34H,1-4,10-23H2,5H3,(H,32,39)(H,33,40)", "smiles": "CCC(COC(=O)NCCCCCCNC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3240028, "pref_name": "RHODANINE", "inchikey": "KIWUVOGUEXMXSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)", "smiles": "O=C1CSC(=S)N1"}, {"compound_id": 3200031, "pref_name": "BIS(1,3)BENZODIOXOLO(5,6-A:4',5'-G)QUINOLIZINIUM, 6,7-DIHYDRO-13-METHYL-", "inchikey": "YESPQCLKTIRGLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16NO4/c1-11-13-2-3-16-20(25-10-22-16)15(13)8-21-5-4-12-6-17-18(24-9-23-17)7-14(12)19(11)21/h2-3,6-8H,4-5,9-10H2,1H3/q+1", "smiles": "CC1=C2C=CC3=C(OCO3)C2=C[N+]2=C1C1=CC3=C(OCO3)C=C1CC2"}, {"compound_id": 2124576, "pref_name": "MELPHALAN", "inchikey": "SGDBTWWWUNNDEQ-LBPRGKRZSA-N", "inchi": "InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1", "smiles": "N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O"}, {"compound_id": 3228786, "pref_name": "2-((BENZYL)AMINO)-4-CHLORO-5-SULPHAMOYLBENZAMIDE", "inchikey": "RHUWQQVQZFRKRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN3O3S/c15-11-7-12(18-8-9-4-2-1-3-5-9)10(14(16)19)6-13(11)22(17,20)21/h1-7,18H,8H2,(H2,16,19)(H2,17,20,21)", "smiles": "NC(=O)c1cc(c(Cl)cc1NCc1ccccc1)S(=O)(=O)N"}, {"compound_id": 3204883, "pref_name": "ENALAPRIL", "inchikey": "GBXSMTUPTTWBMN-XIRDDKMYSA-N", "inchi": "InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O"}, {"compound_id": 3449785, "pref_name": "3-(4-(3-METHYLBENZYL)PHENOXY)PROPANAL O-ISOPROPYL OXIME", "inchikey": "QLEWKHFBRQHELK-CIAFOILYSA-N", "inchi": "InChI=1S/C20H25NO2/c1-16(2)23-21-12-5-13-22-20-10-8-18(9-11-20)15-19-7-4-6-17(3)14-19/h4,6-12,14,16H,5,13,15H2,1-3H3/b21-12+", "smiles": "CC(C)O\\N=C\\CCOc1ccc(Cc2cccc(C)c2)cc1"}, {"compound_id": 3205040, "pref_name": "2'-DEOXYURIDYLIC ACID", "inchikey": "JSRLJPSBLDHEIO-SHYZEUOFSA-N", "inchi": "InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1", "smiles": "C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O"}, {"compound_id": 3250660, "pref_name": "[GLY1,D-ASP3,ADMADDA5,DHB7]MC-RR", "inchikey": "KSYULEJYRAZDKO-DKIRLTFKSA-N", "inchi": "InChI=1S/C48H71N13O13/c1-6-31-42(67)55-25-40(65)58-34(15-11-21-54-48(51)52)44(69)61-36(46(72)73)24-39(64)57-33(14-10-20-53-47(49)50)43(68)59-32(28(4)41(66)60-35(45(70)71)18-19-38(63)56-31)17-16-26(2)22-27(3)37(74-29(5)62)23-30-12-8-7-9-13-30/h6-9,12-13,16-17,22,27-28,32-37H,10-11,14-15,18-21,23-25H2,1-5H3,(H,55,67)(H,56,63)(H,57,64)(H,58,65)(H,59,68)(H,60,66)(H,61,69)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,26-22+,31-6?/t27-,28-,32-,33-,34-,35+,36+,37-/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C(=CC)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)CCCNC(=N)N"}, {"compound_id": 3231291, "pref_name": "3-[3-(METHYLAMINO)-3-OXOPROPYL]-2-[(1-METHYL-2-PHENYL-1H-INDOL-3-YL)AZO]THIAZOLIUM CHLORIDE", "inchikey": "WXVUDEALDLWLFM-UHFFFAOYSA-N", "inchi": "InChI=1/C22H21N5OS.ClH/c1-23-19(28)12-13-27-14-15-29-22(27)25-24-20-17-10-6-7-11-18(17)26(2)21(20)16-8-4-3-5-9-16;/h3-11,14-15H,12-13H2,1-2H3;1H", "smiles": "[Cl-].O=C(NC)CC[N+]=1C=CSC1N=NC=2C=3C=CC=CC3N(C2C=4C=CC=CC4)C"}, {"compound_id": 3222488, "pref_name": "2,3-BIS(((2-((2-AMINOETHYL)AMINO)ETHYL)AMINO)METHYL)PHENOL", "inchikey": "XYCHOUSTRNPKQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32N6O/c17-4-6-19-8-10-21-12-14-2-1-3-16(23)15(14)13-22-11-9-20-7-5-18/h1-3,19-23H,4-13,17-18H2", "smiles": "NCCNCCNCc1cccc(O)c1CNCCNCCN"}, {"compound_id": 3209130, "pref_name": "PROSTAGLANDIN BX", "inchikey": "YBHMPNRDOVPQIN-VSOYFRJCSA-N", "inchi": "InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1", "smiles": "O=C1/C(=C(/C=C/C(O)CCCCC)CC1)CCCCCCC(=O)O"}, {"compound_id": 3439745, "pref_name": "6-(4-CHLOROPHENYL)-4-(2-HYDROXYPHENYL)PYRIMIDINE-2(1H)-THIONE", "inchikey": "APDIRNHPYQFCAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN2OS/c17-11-7-5-10(6-8-11)13-9-14(19-16(21)18-13)12-3-1-2-4-15(12)20/h1-9,20H,(H,18,19,21)", "smiles": "Oc1ccccc1C2=NC(=S)NC(=C2)c3ccc(Cl)cc3"}, {"compound_id": 3213939, "pref_name": "DISODIUM MOLYBDATE", "inchikey": "TVXXNOYZHKPKGW-UHFFFAOYSA-N", "inchi": "InChI=1S/Mo.2Na.4O/q;2*+1;;;2*-1", "smiles": "[Na+].[Na+].[O-][Mo]([O-])(=O)=O"}, {"compound_id": 3435202, "pref_name": "(5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOL-3-YL)METHYL 2-ACETOXYACETATE", "inchikey": "WFMKZAFNVZDWDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21Cl2N5O6/c1-12-7-14(24)8-16(22(33)26-3)20(12)28-23(34)18-9-15(10-36-19(32)11-35-13(2)31)29-30(18)21-17(25)5-4-6-27-21/h4-9H,10-11H2,1-3H3,(H,26,33)(H,28,34)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(COC(=O)COC(=O)C)nn2c3ncccc3Cl"}, {"compound_id": 3215992, "pref_name": "SODIUM 4,6-DIHYDROXY[[4-[[4-[(4-HYDROXYPHENYL)AZO]PHENYL]AZO]-6-METHOXY-P-TOLYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "BMGQREYXYODGOH-UHFFFAOYSA-M", "inchi": "InChI=1/C30H26N6O7S.Na/c1-30(36-33-20-5-3-18(4-6-20)31-32-19-7-9-21(37)10-8-19)14-13-25(27(17-30)43-2)34-35-29-23-12-11-22(38)15-24(23)26(39)16-28(29)44(40,41)42;/h3-17,25,37-39H,1-2H3,(H,40,41,42);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(O)=C2C=C(O)C=CC2=C1N=NC3C=CC(N=NC4=CC=C(N=NC5=CC=C(O)C=C5)C=C4)(C=C3OC)C"}, {"compound_id": 3447463, "pref_name": "1-METHYL-2-NITRO-3-{(3,4-DIMETHYL)TETRAHYDRO-3-FURYLMETHYL}GUANIDINE", "inchikey": "ASQOORHAINBYMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N4O3/c1-7-4-16-6-9(7,2)5-11-8(10-3)12-13(14)15/h7H,4-6H2,1-3H3,(H2,10,11,12)", "smiles": "CN\\C(=N/[N+](=O)[O-])\\NCC1(C)COCC1C"}, {"compound_id": 3233969, "pref_name": "6-(TERT-BUTYL)-1,2,3,4-TETRAHYDROQUINOLINE", "inchikey": "CVUAEQKDQXZBLD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12/h6-7,9,14H,4-5,8H2,1-3H3", "smiles": "C=1C=C2NCCCC2=CC1C(C)(C)C"}, {"compound_id": 3235459, "pref_name": "BENZYL BUTYL TEREPHTHALATE", "inchikey": "IEICWPCBTOBBDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-9-11-17(12-10-16)19(21)23-14-15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3", "smiles": "CCCCOC(=O)c1ccc(cc1)C(=O)OCc1ccccc1"}, {"compound_id": 3212715, "pref_name": "ANTIMONY PENTASULFIDE", "inchikey": "OEIXRVAJAKPPBU-TVBSLCFISA-N", "inchi": "InChI=1S/C30H40N2O7S/c1-19-11-10-13-22-29(39-18-37-3)23(16-24-30(22)40-17-27(35)32-24)31-26(34)15-21(38-4)12-8-6-5-7-9-14-25(33)20(2)28(19)36/h5-9,11-12,16,20-21,25,28,33,36H,10,13-15,17-18H2,1-4H3,(H,31,34)(H,32,35)/t20-,21-,25-,28-/m0/s1", "smiles": "COCOC1=C2NC(=O)C[C@@H](OC)C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@@H](O)C(C)=C/CCC1=C1SCC(=O)NC1=C2"}, {"compound_id": 3433314, "pref_name": "6-((2,4-DICHLOROPHENOXY)METHYL)-3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "RLDYPXYIDUSZKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2N6OS2/c1-6-11(24-20-16-6)12-17-18-13-21(12)19-10(23-13)5-22-9-3-2-7(14)4-8(9)15/h2-4,13,18H,5H2,1H3", 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{"compound_id": 3442012, "pref_name": "2-(1-((2-CHLOROTHIAZOL-5-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)-2-THIOCYANATOACETONITRILE", "inchikey": "UYJOLNJLRGEHNW-CMDGGOBGSA-N", "inchi": "InChI=1S/C10H8ClN5S2/c11-10-15-4-7(18-10)5-16-2-1-14-9(16)8(3-12)17-6-13/h4,14H,1-2,5H2/b9-8+", "smiles": "Clc1ncc(CN2CCN/C/2=C(\\SC#N)/C#N)s1"}, {"compound_id": 3447327, "pref_name": "6BETA-HYDROXYDIISOPHORONE", "inchikey": "CUIHZTAQXSGFRY-BMGDILEWSA-N", "inchi": "InChI=1S/C18H28O3/c1-15(2)8-17(5)6-11-13(18(21,9-15)10-17)12(19)7-16(3,4)14(11)20/h14,20-21H,6-10H2,1-5H3/t14-,17+,18+/m0/s1", "smiles": "CC1(C)C[C@@]2(C)CC3=C(C(=O)CC(C)(C)[C@H]3O)[C@@](O)(C1)C2"}, {"compound_id": 3460134, "pref_name": "3-(3,4-DICHLOROBENZYLIDENEAMINO)-2H-CHROMEN-2-ONE", "inchikey": "QRFFAJAYVYMTHS-DJKKODMXSA-N", "inchi": "InChI=1S/C16H9Cl2NO2/c17-12-6-5-10(7-13(12)18)9-19-14-8-11-3-1-2-4-15(11)21-16(14)20/h1-9H/b19-9+", "smiles": "Clc1ccc(\\C=N\\C2=Cc3ccccc3OC2=O)cc1Cl"}, {"compound_id": 3215152, "pref_name": "CYCLOHEXANECARBOXYLIC ACID, 3-METHYL-, METHYL ESTER, (1R,3S)-REL-", "inchikey": "AWZWUAFNPBYDLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-7-4-3-5-8(6-7)9(10)11-2/h7-8H,3-6H2,1-2H3", "smiles": "COC(=O)C1CCCC(C)C1"}, {"compound_id": 3256626, "pref_name": "ANTHRACENE, 1-CHLORO-9,10-BIS(PHENYLETHYNYL)-", "inchikey": "IMMCAKJISYGPDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H17Cl/c31-29-17-9-16-27-26(20-18-22-10-3-1-4-11-22)24-14-7-8-15-25(24)28(30(27)29)21-19-23-12-5-2-6-13-23/h1-17H", "smiles": "Clc1c2c(ccc1)c(C#Cc1ccccc1)c1ccccc1c2C#Cc1ccccc1"}, {"compound_id": 3254382, "pref_name": "SODIUM DIOCTADECYL PHOSPHATE", "inchikey": "JSMHQMIPUOPQLR-UHFFFAOYSA-M", "inchi": "InChI=1/C36H75O4P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-36H2,1-2H3,(H,37,38);/q;+1/p-1", "smiles": "[Na+].O=P([O-])(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3210882, "pref_name": "GLYCODEOXYCHOLIC ACID", "inchikey": "WVULKSPCQVQLCU-BUXLTGKBSA-N", "inchi": "InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1", "smiles": "O=C(O)CNC(=O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C"}, {"compound_id": 3205471, "pref_name": "CYCLOHEXANE, TETRACOSYL-", "inchikey": "WMFMOFURZNHHDD-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC1CCCCC1"}, {"compound_id": 3451191, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-5-(4-NITROBENZYL)-3H-IMIDAZO[4,5-C]PYRIDIN-4(5H)-ONE", "inchikey": "BVNHPGRWXJWPJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28N8O3/c1-2-3-8-28-32-27-17-18-37(19-21-11-15-24(16-12-21)39(41)42)31(40)29(27)38(28)20-22-9-13-23(14-10-22)25-6-4-5-7-26(25)30-33-35-36-34-30/h4-7,9-18H,2-3,8,19-20H2,1H3,(H,33,34,35,36)", "smiles": "CCCCc1nc2C=CN(Cc3ccc(cc3)[N+](=O)[O-])C(=O)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6"}, {"compound_id": 3436524, "pref_name": "2-AMINO-3-[(2-HYDROXYETHYL)HYDRAZONOMETHYL]-CHROMEN-4-ONE", "inchikey": "PNKRQAUWDUBWPR-VIZOYTHASA-N", "inchi": "InChI=1S/C12H13N3O3/c13-12-9(7-15-14-5-6-16)11(17)8-3-1-2-4-10(8)18-12/h1-4,7,14,16H,5-6,13H2/b15-7+", "smiles": "NC1=C(\\C=N\\NCCO)C(=O)c2ccccc2O1"}, {"compound_id": 3438223, "pref_name": "BENZOIC ACID N'-(4-METHYLSULFANYL-BENZYLIDENE)-N-(PYRIDINE-4-CARBONYL)-HYDRAZIDE", "inchikey": "GUYUQQVGFHLZHU-HZHRSRAPSA-N", "inchi": "InChI=1S/C21H17N3O2S/c1-27-19-9-7-16(8-10-19)15-23-24(20(25)17-5-3-2-4-6-17)21(26)18-11-13-22-14-12-18/h2-15H,1H3/b23-15+", "smiles": "CSc1ccc(\\C=N\\N(C(=O)c2ccccc2)C(=O)c3ccncc3)cc1"}, {"compound_id": 3234156, "pref_name": "ISOLONGIFOLANONE- PARENT", "inchikey": "VCOCESNMLNDPLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-13(2)7-6-11(16)12-14(3,4)10-5-8-15(12,13)9-10/h10,12H,5-9H2,1-4H3", "smiles": "CC1(C)C2CCC3(C2)C1C(=O)CCC3(C)C"}, {"compound_id": 3253591, "pref_name": 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"inchikey": "RXCAOOYCMVLCPD-NVNXTCNLSA-N", "inchi": "InChI=1S/C18H15FO4/c1-10-13(21-2)9-14-16(18(10)22-3)17(20)15(23-14)8-11-4-6-12(19)7-5-11/h4-9H,1-3H3/b15-8-", "smiles": "COc1cc2O\\C(=C/c3ccc(F)cc3)\\C(=O)c2c(OC)c1C"}, {"compound_id": 3438085, "pref_name": "4-(BIPHENYLCARBONYL)-1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-1H-PYRAZOL-3(2H)-ONE", "inchikey": "GJGFGIKHKYVTSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18Cl2N2O3/c29-21-10-14-23(15-11-21)31-27(34)25(28(35)32(31)24-16-12-22(30)13-17-24)26(33)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-17,34H", "smiles": "OC1=C(C(=O)c2ccc(cc2)c3ccccc3)C(=O)N(N1c4ccc(Cl)cc4)c5ccc(Cl)cc5"}, {"compound_id": 3431365, "pref_name": "4-(CYCLOHEXYLMETHYL)-6-(6-METHOXYPYRIDIN-3-YL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "IZULAWQINDWBJJ-UHFFFAOYSA-N", "inchi": 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"pref_name": "SODIUM LAUROAM- PHOACETATE", "inchikey": "SIUQYBAOZRAJQY-UHFFFAOYSA-O", "inchi": "InChI=1S/C18H34N2O3.Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-17-19(14-15-21)12-13-20(17)16-18(22)23;;/h21H,2-16H2,1H3;;1H2/q;+1;/p-1", "smiles": "[OH-].[Na+].CCCCCCCCCCCC1=[N+](CCN1CCO)CC([O-])=O"}, {"compound_id": 3246915, "pref_name": "3-O-(1-BENZYLPYRROLIDIN-3-YL) 5-O-METHYL 2,6-DIMETHYL-4-(3-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATE", "inchikey": "DFWOMDUVXAUTRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22H,12-13,15-16H2,1-3H3", "smiles": "Cc1c(c(c2cccc(c2)N(=O)=O)c(c(C)n1)C(=O)OC1CCN(Cc2ccccc2)C1)C(=O)OC"}, {"compound_id": 3245781, "pref_name": "6-CHLORO-9-[[3-[(2-CHLOROETHYL)ETHYLAMINO]PROPYL]AMINO]-2-METHOXYACRIDINE DIHYDROCHLORIDE", "inchikey": "PWGOWIIEVDAYTC-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25Cl2N3O.2ClH/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21;;/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25);2*1H", "smiles": "Cl.Cl.ClC=1C=CC=2C(=NC=3C=CC(OC)=CC3C2NCCCN(CC)CCCl)C1"}, {"compound_id": 3213964, "pref_name": "DIAZENE, BIS(2,4,6-TRINITROPHENYL)-", "inchikey": "PSDIVOYKWCKHLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4N8O12/c21-15(22)5-1-7(17(25)26)11(8(2-5)18(27)28)13-14-12-9(19(29)30)3-6(16(23)24)4-10(12)20(31)32/h1-4H/b14-13+", "smiles": "[O-][N+](=O)c1cc(c(N=Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3446955, "pref_name": "3-(3,5-BIS(TRIFLUOROMETHYL)BENZYLOXY)-N-ETHYL-1-METHYL-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "FQUFKQVIUIVROY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21F6N3O2/c1-4-6-28(5-2)17(29)15-10-27(3)26-16(15)30-11-12-7-13(18(20,21)22)9-14(8-12)19(23,24)25/h7-10H,4-6,11H2,1-3H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3252658, "pref_name": "1,2-DIMETHYL-6,7-DIHYDROXY-1,2,3,4-TETRAHYDROISOQUINOLINE", "inchikey": "RKMGOUZXGHZLBJ-ZETCQYMHSA-N", "inchi": "InChI=1S/C11H15NO2/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2/h5-7,13-14H,3-4H2,1-2H3/t7-/m0/s1", "smiles": "C[C@@H]1N(C)CCc2cc(O)c(O)cc12"}, {"compound_id": 3206081, "pref_name": "8,8-BIS(ISOTRIDECYLOXY)-2,6-DIMETHYLOCTAN-2-OL", "inchikey": "JQDHIJAKFLEAIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74O3/c1-32(2)25-20-16-12-8-10-14-18-22-29-38-35(31-34(5)27-24-28-36(6,7)37)39-30-23-19-15-11-9-13-17-21-26-33(3)4/h32-35,37H,8-31H2,1-7H3", "smiles": "CC(C)CCCCCCCCCCOC(CC(C)CCCC(C)(C)O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3224786, "pref_name": "2-[4-[(BUTYLSULPHONYL)AMINO]PHENOXY]TETRADECANOIC ACID", "inchikey": "VBTORCSBKALMIO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H41NO5S/c1-3-5-7-8-9-10-11-12-13-14-15-23(24(26)27)30-22-18-16-21(17-19-22)25-31(28,29)20-6-4-2/h16-19,23,25H,3-15,20H2,1-2H3,(H,26,27)", "smiles": "O=C(O)C(OC1=CC=C(C=C1)NS(=O)(=O)CCCC)CCCCCCCCCCCC"}, {"compound_id": 3257607, "pref_name": "N-(2-HYDROXYPHENYL)-N-[(4-METHYLPHENYL)SULPHONYL]ACETAMIDE", "inchikey": "QQNITKANNJAGKM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15NO4S/c1-11-7-9-13(10-8-11)21(19,20)16(12(2)17)14-5-3-4-6-15(14)18/h3-10,18H,1-2H3", "smiles": "O=C(N(C=1C=CC=CC1O)S(=O)(=O)C2=CC=C(C=C2)C)C"}, {"compound_id": 3227785, "pref_name": "3-ETHYL-2-[3-(3-ETHYLNAPHTH[2,1-D]OXAZOL-2(3H)-YLIDENE)PROPENYL]NAPHTH[1,2-D]OXAZOLIUM BROMIDE", "inchikey": "JSWDDPBHASLENG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H25N2O2/c1-3-30-24-18-16-20-10-5-7-12-22(20)28(24)32-26(30)14-9-15-27-31(4-2)25-19-17-21-11-6-8-13-23(21)29(25)33-27/h5-19H,3-4H2,1-2H3/q+1", "smiles": "[Br-].CCN1C(/Oc2c1ccc3ccccc23)=CC=Cc4oc5c6ccccc6ccc5[n+]4CC"}, {"compound_id": 3214787, "pref_name": "(PERFLUOROOCTYL)PROPANOYL CHLORIDE", "inchikey": "QYLZAPXXSYDKKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H4ClF17O/c12-3(30)1-2-4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)29/h1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(Cl)=O"}, {"compound_id": 3452698, "pref_name": "2-(4-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBONYL)BENZAMIDO)ETHYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE", "inchikey": "ATJAANQKFCJCCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H54N2O5/c1-29-26-37-39(47(8,9)23-22-45(37,4)5)28-35(29)40(50)30-10-12-31(13-11-30)41(51)48-24-25-54-43(53)33-16-14-32(15-17-33)42(52)49-34-18-19-36-38(27-34)46(6,7)21-20-44(36,2)3/h10-19,26-28H,20-25H2,1-9H3,(H,48,51)(H,49,52)", "smiles": "Cc1cc2c(cc1C(=O)c3ccc(cc3)C(=O)NCCOC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C"}, {"compound_id": 3223799, "pref_name": "DINITRO-1,2-BIS(2,4,6-TRINITROPHENOXY)BENZENE", "inchikey": "RJYFDPUDQBFATJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H8N8O18/c27-19(28)9-5-11(21(31)32)15(12(6-9)22(33)34)43-17(25(39)40)3-1-2-4-18(17,26(41)42)44-16-13(23(35)36)7-10(20(29)30)8-14(16)24(37)38/h1-8H", "smiles": "O=[N+]([O-])C=1C=C(C(OC2(C=CC=CC2(OC=3C(=CC(=CC3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])=C(C1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3235348, "pref_name": "METHYL D-GLUCOPYRANOSIDE", "inchikey": "HOVAGTYPODGVJG-WLDMJGECSA-N", "inchi": "InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3", "smiles": "COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3239956, "pref_name": "3-(DIMETHYLAMINO)-2,6-BIS(1,1-DIMETHYLETHYL)-P-CRESOL", "inchikey": "MOGAVOOFUGWHHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29NO/c1-11-10-12(16(2,3)4)15(19)13(17(5,6)7)14(11)18(8)9/h10,19H,1-9H3", "smiles": "CN(C)c1c(C)cc(c(O)c1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3231935, "pref_name": "2-HEXYL-4,5-DIMETHYL-1,3-DIOXOLANE", "inchikey": "MTNLKAOONWIMIT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3", "smiles": "O1C(OC(C)C1C)CCCCCC"}, {"compound_id": 3235955, "pref_name": "URIDINE 5'-BENZOATE", "inchikey": "SRLQBOIASWUQBN-FMKGYKFTSA-N", "inchi": "InChI=1S/C16H16N2O7/c19-11-6-7-18(16(23)17-11)14-13(21)12(20)10(25-14)8-24-15(22)9-4-2-1-3-5-9/h1-7,10,12-14,20-21H,8H2,(H,17,19,23)/t10-,12-,13-,14-/m1/s1", "smiles": "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC(=O)c1ccccc1)n1ccc(=O)[nH]c1=O"}, {"compound_id": 3202274, "pref_name": "6'BETA-HYDROXYLOVASTATIN", "inchikey": "FUCXPWLYQFERRA-QOPMPQMQSA-N", "inchi": "InChI=1S/C24H36O6/c1-5-14(2)23(27)30-20-13-24(4,28)12-16-7-6-15(3)19(22(16)20)9-8-18-10-17(25)11-21(26)29-18/h6-7,12,14-15,17-20,22,25,28H,5,8-11,13H2,1-4H3/t14-,15-,17+,18+,19-,20-,22-,24+/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@@](C)(C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)O)[C@@H]12)O"}, {"compound_id": 3434446, "pref_name": "MUNRONOID O", "inchikey": "CIAQJXVCRASXDX-JZGLTLKLSA-N", "inchi": "InChI=1S/C31H38O11/c1-15-25(29(6)10-9-22(34)42-28(4,5)20(29)13-23(35)37-8)26(39-16(2)32)27(40-17(3)33)30(7)19(12-21-31(15,30)41-21)18-11-24(36)38-14-18/h9-11,19-21,25-27H,1,12-14H2,2-8H3/t19-,20-,21+,25+,26+,27-,29-,30+,31+/m0/s1", "smiles": "COC(=O)C[C@H]1C(C)(C)OC(=O)C=C[C@]1(C)[C@H]2[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]3(C)[C@@H](C[C@H]4O[C@@]34C2=C)C5=CC(=O)OC5"}, {"compound_id": 3231517, "pref_name": "PYRROLIDINE, 1-(2-ETHOXY-5-METHYL-4-NITROPHENYL)-", "inchikey": "HCYYDULELNWPEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O3/c1-3-18-13-9-11(15(16)17)10(2)8-12(13)14-6-4-5-7-14/h8-9H,3-7H2,1-2H3", "smiles": "CCOc1c(cc(C)c(c1)[N+](=O)[O-])N1CCCC1"}, {"compound_id": 3446010, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-15-{[(2R,3S)-3-[(TERT-BUTYLCARBAMOYL)AMINO]-2-HYDROXY-4,4-DIMETHYLPENTANOYL]OXY}-1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "YQXOPHVWXHANSV-VQQGRJEZSA-N", "inchi": "InChI=1S/C43H60N2O14/c1-21-25(57-36(52)29(49)32(38(4,5)6)44-37(53)45-39(7,8)9)19-43(54)34(58-35(51)24-16-14-13-15-17-24)31-41(12,26(48)18-27-42(31,20-55-27)59-23(3)47)33(50)30(56-22(2)46)28(21)40(43,10)11/h13-17,25-27,29-32,34,48-49,54H,18-20H2,1-12H3,(H2,44,45,53)/t25-,26-,27+,29+,30+,31-,32+,34-,41+,42-,43+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=C1C5(C)C)C"}, {"compound_id": 3441598, "pref_name": "(E)-13-(4-CHLOROBENZYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "XHLDCQFSHCDMNU-HIXSDJFHSA-N", "inchi": "InChI=1S/C21H31ClN2O2/c22-19-13-11-18(12-14-19)17-26-24-20-9-7-5-3-1-2-4-6-8-10-21(25)23-16-15-20/h11-14H,1-10,15-17H2,(H,23,25)/b24-20+", "smiles": "Clc1ccc(CO\\N=C\\2/CCCCCCCCCCC(=O)NCC2)cc1"}, {"compound_id": 2323814, "pref_name": "RALANITEN ACETATE", "inchikey": "HGHVYYKTOXUQNT-CLJLJLNGSA-N", "inchi": "InChI=1S/C27H33ClO8/c1-18(29)32-16-26(36-20(3)31)17-34-24-12-8-22(9-13-24)27(4,5)21-6-10-23(11-7-21)33-15-25(14-28)35-19(2)30/h6-13,25-26H,14-17H2,1-5H3/t25-,26-/m1/s1", "smiles": "CC(=O)OC[C@H](COc1ccc(C(C)(C)c2ccc(OC[C@@H](CCl)OC(C)=O)cc2)cc1)OC(C)=O"}, {"compound_id": 3431980, "pref_name": "SID7976579 ", "inchikey": "RVJXZWPDMROVRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N7/c1-5-13-10-15-11(14-6-2)17-12(16-10)19-9(4)7-8(3)18-19/h7H,5-6H2,1-4H3,(H2,13,14,15,16,17)", "smiles": "CCNc1nc(NCC)nc(n1)n2nc(C)cc2C"}, {"compound_id": 3452312, "pref_name": "2-(2-((3-HYDROXY-4-METHOXYBENZYLIDENE)HYDRAZONO)-3-P-TOLYL-2,3-DIHYDROTHIAZOL-4-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "ZNXWTKYBSXACAS-KYMYYYNMSA-N", "inchi": "InChI=1S/C24H19N3O4S/c1-15-3-6-17(7-4-15)27-20(19-12-18(28)8-9-21(19)29)14-32-24(27)26-25-13-16-5-10-23(31-2)22(30)11-16/h3-14,30H,1-2H3/b25-13+,26-24-", "smiles": "COc1ccc(\\C=N\\N=C\\2/SC=C(N2c3ccc(C)cc3)C4=CC(=O)C=CC4=O)cc1O"}, {"compound_id": 3439029, "pref_name": "3-(4-CHLORO-PHENYLCARBAMOYL)-1-[(4-METHYLSULFANYL-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "OAVGYEUAOSFZTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClN3O2S.ClH/c1-28-19-10-8-17(9-11-19)23-20(26)14-25-12-2-3-15(13-25)21(27)24-18-6-4-16(22)5-7-18;/h2-13H,14H2,1H3,(H-,23,24,26,27);1H", "smiles": "[Cl-].CSc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccc(Cl)cc3)cc1"}, {"compound_id": 3206541, "pref_name": "N-BENZYLIDENE-P-TOLUIDINE", "inchikey": "MSFVFFZPHJPOHP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13N/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13/h2-11H,1H3", "smiles": "N(=CC=1C=CC=CC1)C2=CC=C(C=C2)C"}, {"compound_id": 3459922, "pref_name": "7'-AMINO-1-(4-BROMOBUTYL)-2,2',4'-TRIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE", "inchikey": "ROHOBLXIABJTFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16BrN5O4/c20-7-3-4-8-25-12-6-2-1-5-10(12)19(17(25)27)11(9-21)14(22)29-16-13(19)15(26)23-18(28)24-16/h1-2,5-6H,3-4,7-8,22H2,(H2,23,24,26,28)", "smiles": "NC1=C(C#N)C2(C(=O)N(CCCCBr)c3ccccc23)C4=C(NC(=O)NC4=O)O1"}, {"compound_id": 3261305, "pref_name": "2-(4-METHOXYPHENYL)-2-PIPERIDINOACETAMIDE", "inchikey": "SEOIQQZRZTXYIL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20N2O2/c1-18-12-7-5-11(6-8-12)13(14(15)17)16-9-3-2-4-10-16/h5-8,13H,2-4,9-10H2,1H3,(H2,15,17)", "smiles": "O=C(N)C(C1=CC=C(OC)C=C1)N2CCCCC2"}, {"compound_id": 3440316, "pref_name": "2-CHLORO-N',N'-DIMETHYLBENZOHYDRAZIDE", "inchikey": "AAZGKWUEMNOHEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O/c1-12(2)11-9(13)7-5-3-4-6-8(7)10/h3-6H,1-2H3,(H,11,13)", "smiles": "CN(C)NC(=O)c1ccccc1Cl"}, {"compound_id": 3251992, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONODODECYL ESTER", "inchikey": "IIPCXIGUIPAGQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18/h12-13H,2-11,14H2,1H3,(H,17,18)/b13-12+", "smiles": "CCCCCCCCCCCCOC(=O)/C=C/C(=O)O"}, {"compound_id": 3429310, "pref_name": "1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-2-METHYL-3,4-DIHYDROISOQUINOLINIUM ", "inchikey": "PLKJOOZHDCZCGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13H,8-10H2,1-5H3/q+1", "smiles": "COc1ccc(CC2=[N+](C)CCc3cc(OC)c(OC)cc23)cc1OC"}, {"compound_id": 3225371, "pref_name": "2,3,5-TRIMETHYLPHENYL METHYLCARBAMATE", "inchikey": "NYOKZHDTNBDPOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)", "smiles": "CN=C(O)Oc1cc(C)cc(C)c1C"}, {"compound_id": 3436969, "pref_name": "2-[BIS(1,5-DIMETHYL-1H-PYRAZOL-3-YLMETHYL)AMINO]ETHAN-1-OL", "inchikey": "OMKSTRPFHOHDTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N5O/c1-11-7-13(15-17(11)3)9-19(5-6-20)10-14-8-12(2)18(4)16-14/h7-8,20H,5-6,9-10H2,1-4H3", "smiles": "Cc1cc(CN(CCO)Cc2cc(C)n(C)n2)nn1C"}, {"compound_id": 3453372, "pref_name": "2-(4-CHLORODIFLUOROMETHOXYPHENYL)-2-METHYLPROPYL 3-PHENOXYBENZYLETHER", "inchikey": "DEARRTAGQMMWKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23ClF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3", "smiles": "CC(C)(COCc1cccc(Oc2ccccc2)c1)c3ccc(OC(F)(F)Cl)cc3"}, {"compound_id": 3216469, "pref_name": "2,2,4-TRIMETHYL-4-PHOSPHONOADIPIC ACID", "inchikey": "NRKRINAWCRQMBX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17O7P/c1-8(2,7(12)13)5-9(3,4-6(10)11)17(14,15)16/h4-5H2,1-3H3,(H,10,11)(H,12,13)(H2,14,15,16)", "smiles": "O=C(O)CC(C)(CC(C(=O)O)(C)C)P(=O)(O)O"}, {"compound_id": 3449925, "pref_name": "1-METHYL-4-(PROPYLCARBAMOYL)-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "FZEHCTIFSQBOPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3O4S/c1-4-5-10-8(13)7-6-12(2)11-9(7)16-17(3,14)15/h6H,4-5H2,1-3H3,(H,10,13)", "smiles": "CCCNC(=O)c1cn(C)nc1OS(=O)(=O)C"}, {"compound_id": 3243562, "pref_name": "BUTANE, 1,4-DIIODO-", "inchikey": "ROUYUBHVBIKMQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8I2/c5-3-1-2-4-6/h1-4H2", "smiles": "ICCCCI"}, {"compound_id": 3202478, "pref_name": "1,1,1-TRIFLUOROOCTAN-2-OL", "inchikey": "INAIBHXNHIEDAM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15F3O/c1-2-3-4-5-6-7(12)8(9,10)11/h7,12H,2-6H2,1H3", "smiles": "FC(F)(F)C(O)CCCCCC"}, {"compound_id": 3429896, "pref_name": "METHYL 4-{[2-((E)-{[AMINO(IMINO)METHYL]HYDRAZONO}METHYL)-4-BROMOPHENOXY]METHYL}BENZOATE ", "inchikey": "SRLVQTIMOXASFQ-ZVBGSRNCSA-N", "inchi": "InChI=1S/C17H17BrN4O3/c1-24-16(23)12-4-2-11(3-5-12)10-25-15-7-6-14(18)8-13(15)9-21-22-17(19)20/h2-9H,10H2,1H3,(H4,19,20,22)/b21-9+", "smiles": "COC(=O)c1ccc(COc2ccc(Br)cc2\\C=N\\NC(=N)N)cc1"}, {"compound_id": 3256292, "pref_name": "BIS(NONYLPHENYL) PHENYL PHOSPHATE", "inchikey": "FTSMGZRCWLCYHC-UHFFFAOYSA-N", "inchi": "InChI=1/C36H51O4P/c1-3-5-7-9-11-13-16-24-32-26-20-22-30-35(32)39-41(37,38-34-28-18-15-19-29-34)40-36-31-23-21-27-33(36)25-17-14-12-10-8-6-4-2/h15,18-23,26-31H,3-14,16-17,24-25H2,1-2H3", "smiles": "O=P(OC=1C=CC=CC1)(OC=2C=CC=CC2CCCCCCCCC)OC=3C=CC=CC3CCCCCCCCC"}, {"compound_id": 3201434, "pref_name": "3-METHYLBUT-3-ENYL 2-METHYLBUTYRATE", "inchikey": "LTOLHPXUSLBUHD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h9H,2,5-7H2,1,3-4H3", "smiles": "O=C(OCCC(=C)C)C(C)CC"}, {"compound_id": 3239752, "pref_name": "4-ACETAMIDOPHENYLARSONIC ACID", "inchikey": "LTGKKKITNWDUCD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10AsNO4/c1-6(11)10-8-4-2-7(3-5-8)9(12,13)14/h2-5H,1H3,(H,10,11)(H2,12,13,14)", "smiles": "CC(=O)Nc1ccc(cc1)[As](=O)(O)O"}, {"compound_id": 3222960, "pref_name": "7-NITRO-2-(TRIFLUOROMETHYL)-10H-PHENOTHIAZINE", "inchikey": "LLVCJYBCDMKVPS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H7F3N2O2S/c14-13(15,16)7-1-4-11-10(5-7)17-9-3-2-8(18(19)20)6-12(9)21-11/h1-6,17H", "smiles": "O=[N+]([O-])C1=CC=C2NC3=CC(=CC=C3SC2=C1)C(F)(F)F"}, {"compound_id": 3442271, "pref_name": "6-(6-ALLYL-4-OXO-4,6-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-7-FLUORO-4-(PROP-2-YNYL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "GGEFWHCJPGULFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13FN6O3/c1-3-5-23-9-11-17(21-23)20-22-25(18(11)27)13-8-14-15(7-12(13)19)28-10-16(26)24(14)6-4-2/h2-3,7-9H,1,5-6,10H2", "smiles": "Fc1cc2OCC(=O)N(CC#C)c2cc1N3N=Nc4nn(CC=C)cc4C3=O"}, {"compound_id": 3254417, "pref_name": "1-(4-CHLORO-1-METHYL-1-BUTENYL)-4-FLUOROBENZENE", "inchikey": "MCEBPHCKNDQIFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12ClF/c1-9(3-2-8-12)10-4-6-11(13)7-5-10/h3-7H,2,8H2,1H3", "smiles": "FC1=CC=C(C=C1)C(=CCCCl)C"}, {"compound_id": 3228791, "pref_name": "2-[ETHYL[4-[(2-METHOXY-4-NITROPHENYL)AZO]PHENYL]AMINO]ETHANOL", "inchikey": "ANPZAKZQIACFFU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H20N4O4/c1-3-20(10-11-22)14-6-4-13(5-7-14)18-19-16-9-8-15(21(23)24)12-17(16)25-2/h4-9,12,22H,3,10-11H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CCO)C(OC)=C1"}, {"compound_id": 3198254, "pref_name": "TETRAKIS(2-ETHYLHEXYL) ORTHOSILICATE", "inchikey": "MQHSFMJHURNQIE-UHFFFAOYSA-N", "inchi": "InChI=1/C32H68O4Si/c1-9-17-21-29(13-5)25-33-37(34-26-30(14-6)22-18-10-2,35-27-31(15-7)23-19-11-3)36-28-32(16-8)24-20-12-4/h29-32H,9-28H2,1-8H3", "smiles": "O(CC(CC)CCCC)[Si](OCC(CC)CCCC)(OCC(CC)CCCC)OCC(CC)CCCC"}, {"compound_id": 3447836, "pref_name": "1-TERT-BUTYL-3-((3,5-DIMETHYLPHENYL)(HYDROXY)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "AKYYMWNDHWKZGG-PFONDFGASA-N", "inchi": "InChI=1S/C17H21NO3/c1-10-6-11(2)8-12(7-10)15(20)14-13(19)9-18(16(14)21)17(3,4)5/h6-8,20H,9H2,1-5H3/b15-14-", "smiles": "Cc1cc(C)cc(c1)\\C(=C\\2/C(=O)CN(C2=O)C(C)(C)C)\\O"}, {"compound_id": 3221442, "pref_name": "5-NITROQUINALDIC ACID", "inchikey": "PHELEJSJZGCLEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2O4/c13-10(14)8-5-4-6-7(11-8)2-1-3-9(6)12(15)16/h1-5H,(H,13,14)", "smiles": "OC(=O)c1ccc2c(cccc2[N+](=O)[O-])n1"}, {"compound_id": 3213187, "pref_name": "N-(2-ETHYLHEXYL)-1-[[3-METHYL-4-[(2-METHYLPHENYL)AZO]PHENYL]AZO]NAPHTHALEN-2-AMINE", "inchikey": "SXVHVJCVEMSNCS-UHFFFAOYSA-N", "inchi": "InChI=1/C32H37N5/c1-5-7-13-25(6-2)22-33-31-19-17-26-14-9-10-15-28(26)32(31)37-34-27-18-20-30(24(4)21-27)36-35-29-16-11-8-12-23(29)3/h8-12,14-21,25,33H,5-7,13,22H2,1-4H3", "smiles": "N(=NC1=C(C=CC=2C=CC=CC21)NCC(CC)CCCC)C3=CC=C(N=NC=4C=CC=CC4C)C(=C3)C"}, {"compound_id": 3458031, "pref_name": "DILLENETIN-3-O-BETA-D-GLUCOPYRANOSIDE", "inchikey": "PXSLFSSLVYDTBN-LNNZMUSMSA-N", "inchi": "InChI=1S/C23H24O12/c1-31-12-4-3-9(5-13(12)32-2)21-22(18(28)16-11(26)6-10(25)7-14(16)33-21)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23+/m1/s1", "smiles": "COc1ccc(cc1OC)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)c4c(O)cc(O)cc4O2"}, {"compound_id": 3245906, "pref_name": "4-HYDROXY-N-(3-METHOXYPROPYL)-3-NITROBENZENESULPHONAMIDE", "inchikey": "BPBAFZGGKPLCHG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O6S/c1-18-6-2-5-11-19(16,17)8-3-4-10(13)9(7-8)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3", "smiles": "O=[N+]([O-])C1=CC(=CC=C1O)S(=O)(=O)NCCCOC"}, {"compound_id": 3427256, "pref_name": "9-(3-AMINOBENZYL)-8-BROMO-N,N-DIMETHYL-9H-PURIN-6-AMINE ", "inchikey": "RQJBTKLCJBPAJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15BrN6/c1-20(2)12-11-13(18-8-17-12)21(14(15)19-11)7-9-4-3-5-10(16)6-9/h3-6,8H,7,16H2,1-2H3", "smiles": "CN(C)c1ncnc2c1nc(Br)n2Cc3cccc(N)c3"}, {"compound_id": 3447210, "pref_name": "METHYL 1-(2-(3-CHLOROPHENYL)PROPAN-2-YL)-4-METHYL-2-OXO-3-PHENYL-2,3-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "IHWBNGNHNJKPON-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClNO3/c1-15-14-24(21(2,3)17-11-8-12-18(23)13-17)19(25)22(15,20(26)27-4)16-9-6-5-7-10-16/h5-14H,1-4H3", "smiles": "COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cccc(Cl)c2)C)c3ccccc3"}, {"compound_id": 3450973, "pref_name": "(Z)-2-ETHOXYETHYL 3-((6-CHLOROPYRIDIN-3-YL)METHYLAMINO)-2-CYANOBUT-2-ENOATE", "inchikey": "AEVQUYVAOZAUKT-QBFSEMIESA-N", "inchi": "InChI=1S/C15H18ClN3O3/c1-3-21-6-7-22-15(20)13(8-17)11(2)18-9-12-4-5-14(16)19-10-12/h4-5,10,18H,3,6-7,9H2,1-2H3/b13-11-", "smiles": "CCOCCOC(=O)\\C(=C(\\C)/NCc1ccc(Cl)nc1)\\C#N"}, {"compound_id": 3222409, "pref_name": "SODIUM 2-[(1-OXOOCTADEC-9-ENYL)AMINO]ETHYL PHTHALATE", "inchikey": "PHDOFDUDTZUIMM-UHFFFAOYSA-M", "inchi": "InChI=1/C28H43NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(30)29-22-23-34-28(33)25-20-18-17-19-24(25)27(31)32;/h9-10,17-20H,2-8,11-16,21-23H2,1H3,(H,29,30)(H,31,32);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=CC1C(=O)OCCNC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3453633, "pref_name": "S-SEC-BUTYL O-ETHYL 2-OXOPYRROLIDIN-1-YLPHOSPHONOTHIOATE", "inchikey": "AJMNOVQYWRDTKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20NO3PS/c1-4-9(3)16-15(13,14-5-2)11-8-6-7-10(11)12/h9H,4-8H2,1-3H3", "smiles": "CCOP(=O)(SC(C)CC)N1CCCC1=O"}, {"compound_id": 3426618, "pref_name": "4,4'-(1,4-DIAZEPANE-1,4-DIYL)DIBENZIMIDAMIDE ", "inchikey": "INGAEVQROKUCFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N6/c20-18(21)14-2-6-16(7-3-14)24-10-1-11-25(13-12-24)17-8-4-15(5-9-17)19(22)23/h2-9H,1,10-13H2,(H3,20,21)(H3,22,23)", "smiles": "NC(=N)c1ccc(cc1)N2CCCN(CC2)c3ccc(cc3)C(=N)N"}, {"compound_id": 3195483, "pref_name": "SODIUM 7-ACETAMIDONAPHTHALENE-1-SULPHONATE", "inchikey": "WFBFTGQODPJLSG-UHFFFAOYSA-M", "inchi": "InChI=1/C12H11NO4S.Na/c1-8(14)13-10-6-5-9-3-2-4-12(11(9)7-10)18(15,16)17;/h2-7H,1H3,(H,13,14)(H,15,16,17);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=C2C=CC=C(C2=C1)S(=O)(=O)[O-])C"}, {"compound_id": 3222446, "pref_name": "7-METHOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-ONE", "inchikey": "GABLTKRIYDNDIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h5-7H,2-4H2,1H3", "smiles": "COc1cc2c(CCCC2=O)cc1"}, {"compound_id": 3452944, "pref_name": "2-((1-(4-(4-(2-FLUOROBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "UOVBQUUDQGVOLN-AKRRJCTQSA-N", "inchi": "InChI=1S/C22H18FN5O2S/c1-13(26-27-22-25-20(29)12-31-22)15-7-9-17(10-8-15)28-14(2)24-19(21(28)30)11-16-5-3-4-6-18(16)23/h3-11H,12H2,1-2H3,(H,25,27,29)/b19-11-,26-13+", "smiles": "C\\C(=N/N=C\\1/NC(=O)CS1)\\c2ccc(cc2)N3C(=N\\C(=C/c4ccccc4F)\\C3=O)C"}, {"compound_id": 3440255, "pref_name": "1,1-DICHLORO-2,2-DIISOBUTOXYPROPANE", "inchikey": "WEUBRWQKPGRMIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22Cl2O2/c1-8(2)6-14-11(5,10(12)13)15-7-9(3)4/h8-10H,6-7H2,1-5H3", "smiles": "CC(C)COC(C)(OCC(C)C)C(Cl)Cl"}, {"compound_id": 2123625, "pref_name": "DESLANOSIDE", "inchikey": "OBATZBGFDSVCJD-LALPQLPRSA-N", "inchi": "InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1", "smiles": "C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1"}, {"compound_id": 3253214, "pref_name": "CINPROPAZIDE", "inchikey": "SGDDXBVRZYARLT-UHFFFAOYSA-N", "inchi": "InChI=1/C21H31N3O5/c1-15(2)22-19(25)14-23-8-10-24(11-9-23)20(26)7-6-16-12-17(27-3)21(29-5)18(13-16)28-4/h6-7,12-13,15H,8-11,14H2,1-5H3,(H,22,25)", "smiles": "O=C(CN1CCN(CC1)C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)NC(C)C"}, {"compound_id": 3430473, "pref_name": "MONOCROTALINE", "inchikey": "QVCMHGGNRFRMAD-XFGHUUIASA-N", "inchi": "InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1", "smiles": "C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23"}, {"compound_id": 3433323, "pref_name": "6-(CHLOROMETHYL)-3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "NJXZCCISKDQYAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN6S2/c1-3-5(16-13-9-3)6-10-11-7-14(6)12-4(2-8)15-7/h7,11H,2H2,1H3", "smiles": "Cc1nnsc1C2=NNC3SC(=NN23)CCl"}, {"compound_id": 3254280, "pref_name": "2,6-DI(BUTAN-2-YL)PHENOL", "inchikey": "FHTGJZOULSYEOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-5-10(3)12-8-7-9-13(14(12)15)11(4)6-2/h7-11,15H,5-6H2,1-4H3", "smiles": "CC[C@H](C)c1cccc([C@H](C)CC)c1O"}, {"compound_id": 3239722, "pref_name": "1-BROMO-2-METHYLPROPYL PROPANOATE", "inchikey": "BGWYAZUHYJKMEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13BrO2/c1-4-6(9)10-7(8)5(2)3/h5,7H,4H2,1-3H3", "smiles": "CCC(=O)OC(Br)C(C)C"}, {"compound_id": 3243249, "pref_name": "3-OCTANOL", "inchikey": "NMRPBPVERJPACX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3", "smiles": "CCCCCC(O)CC"}, {"compound_id": 3212790, "pref_name": "1-NAPHTHYL 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSIDE", "inchikey": "QJRYPNZYBXWKEV-DUQPFJRNSA-N", "inchi": "InChI=1S/C18H21NO6/c1-10(21)19-15-17(23)16(22)14(9-20)25-18(15)24-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14-18,20,22-23H,9H2,1H3,(H,19,21)/t14?,15-,16-,17-,18-/m1/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2ccccc2ccc1"}, {"compound_id": 3262466, "pref_name": "COENZYME Q2", "inchikey": "SQQWBSBBCSFQGC-JLHYYAGUSA-N", "inchi": "InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+", "smiles": "O=C1/C(=C(C(=O)C(OC)=C1OC)C)CC=C(/C)CCC=C(/C)C"}, {"compound_id": 3227031, "pref_name": "HYMEXAZOL", "inchikey": "KGVPNLBXJKTABS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)", "smiles": "Cc1cc(=O)[nH]o1"}, {"compound_id": 3244133, "pref_name": "1,9-NONANEDITHIOL", "inchikey": "GJRCLMJHPWCJEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20S2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2", "smiles": "SCCCCCCCCCS"}, {"compound_id": 3431532, "pref_name": "2-(4-FLUOROPHENYL)CHROMAN-4-ONE ", "inchikey": "RFDPVHCUOLBALB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11FO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15H,9H2", "smiles": "Fc1ccc(cc1)C2CC(=O)c3ccccc3O2"}, {"compound_id": 3218195, "pref_name": "CINNOLINE", "inchikey": "WCZVZNOTHYJIEI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H", "smiles": "N1=NC2=CC=CC=C2C=C1"}, {"compound_id": 3245468, "pref_name": "1-[4-(TRIFLUOROMETHOXY)PHENYL]ETHAN-1-ONE", "inchikey": "MOEXTBIPPMLEFX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7F3O2/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-5H,1H3", "smiles": "O=C(C1=CC=C(OC(F)(F)F)C=C1)C"}, {"compound_id": 3227725, "pref_name": "DISODIUM 4-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]-4'-[(2,5,6-TRICHLOROPYRIMIDIN-4-YL)AMINO][1,1'-BIPHENYL]-3-SULPHONATE", "inchikey": "WSUXMBNHGJJTFJ-UHFFFAOYSA-L", "inchi": "InChI=1/C26H18Cl3N7O7S2.2Na/c1-13-22(25(37)36(35-13)17-7-9-18(10-8-17)44(38,39)40)34-33-19-11-4-15(12-20(19)45(41,42)43)14-2-5-16(6-3-14)30-24-21(27)23(28)31-26(29)32-24;;/h2-12,22H,1H3,(H,30,31,32)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC=2C=CC(=CC2S(=O)(=O)[O-])C3=CC=C(C=C3)NC=4N=C(Cl)N=C(Cl)C4Cl)C5=CC=C(C=C5)S(=O)(=O)[O-]"}, {"compound_id": 3254466, "pref_name": "CYCLOHEXYL MYRISTATE", "inchikey": "CVKSQUBKUSUUSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(21)22-19-16-13-12-14-17-19/h19H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)OC1CCCCC1"}, {"compound_id": 3235577, "pref_name": "O-(3-PENTENYL)TOLUENE", "inchikey": "NKEQCTWCOZGWSY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3-4,6-8,10H,5,9H2,1-2H3", "smiles": "C=1C=CC(=C(C1)C)CCC=CC"}, {"compound_id": 3214294, "pref_name": "1-METHYLCYCLOHEXANECARBONYL CHLORIDE", "inchikey": "STPXIOFWKOIYHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13ClO/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3", "smiles": "CC1(CCCCC1)C(Cl)=O"}, {"compound_id": 3442954, "pref_name": "1-BUTYL-3-(3-CHLOROPHENYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-2-THIOXOTETRAHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "KCOXKHCDTPMONQ-CUCSMPGESA-N", "inchi": "InChI=1S/C22H29ClN2O5S/c1-5-6-10-24-15(17-18(27-4)19-20(28-17)30-22(2,3)29-19)12-16(26)25(21(24)31)14-9-7-8-13(23)11-14/h7-9,11,15,17-20H,5-6,10,12H2,1-4H3/t15?,17-,18+,19-,20-/m1/s1", "smiles": "CCCCN1C(CC(=O)N(C1=S)c2cccc(Cl)c2)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC"}, {"compound_id": 3206703, "pref_name": "3-(3,4-DIBROMO-5-METHYLPHENOXY)PROPANE-1,2-DIOL", "inchikey": "ISRUSBDRGDZDPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Br2O3/c1-6-2-8(3-9(11)10(6)12)15-5-7(14)4-13/h2-3,7,13-14H,4-5H2,1H3", "smiles": "Cc1cc(OCC(O)CO)cc(Br)c1Br"}, {"compound_id": 3225096, "pref_name": "3,6,9,12,15,18-HEXAOXATETRATRIACONTAN-1-OL", "inchikey": "UOFCAQWHTQFNHS-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3223505, "pref_name": "2-AMINO-1H-THIOXANTHENO[2,1,9-DEF]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "BSICVDWEIBOGJV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H10N2O2S/c19-20-17(21)11-6-5-10-9-3-1-2-4-13(9)23-14-8-7-12(18(20)22)15(11)16(10)14/h1-8H,19H2", "smiles": "O=C1C2=CC=C3SC=4C=CC=CC4C=5C=CC(C(=O)N1N)=C2C35"}, {"compound_id": 3427243, "pref_name": "PHENYLALANINE METHYL ESTER", "inchikey": "VSDUZFOSJDMAFZ-VIFPVBQESA-N", "inchi": "InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1", "smiles": "COC(=O)[C@@H](N)Cc1ccccc1"}, {"compound_id": 3211656, "pref_name": "TETRASODIUM 5-[[3-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]BENZOYL]AMINO]-3-[(2,5-DISULPHONATOPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "XKEOGYCKCCFQLK-UHFFFAOYSA-J", "inchi": "InChI=1/C27H17ClF2N6O14S4.4Na/c28-21-24(29)33-27(30)34-25(21)31-13-3-1-2-11(6-13)26(38)32-17-10-15(52(42,43)44)7-12-8-19(54(48,49)50)22(23(37)20(12)17)36-35-16-9-14(51(39,40)41)4-5-18(16)53(45,46)47;;;;/h1-10,37H,(H,32,38)(H,31,33,34)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC(=CC=C3S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=4C=CC=C(C4)NC=5N=C(F)N=C(F)C5Cl"}, {"compound_id": 2319424, "pref_name": "HOMATROPINE", "inchikey": "ZTVIKZXZYLEVOL-MCOXGKPRSA-N", "inchi": "InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?", "smiles": "CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2"}, {"compound_id": 3449906, "pref_name": "RAC-(E)-2-(2-((1-(4-ETHOXYPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "NMRTYLOUULAGNU-HZHRSRAPSA-N", "inchi": "InChI=1S/C21H26N2O4/c1-5-26-18-12-10-16(11-13-18)15(2)23-27-14-17-8-6-7-9-19(17)20(25-4)21(24)22-3/h6-13,20H,5,14H2,1-4H3,(H,22,24)/b23-15+", "smiles": "CCOc1ccc(cc1)\\C(=N\\OCc2ccccc2C(OC)C(=O)NC)\\C"}, {"compound_id": 3440676, "pref_name": "5-(4-BROMO-3-CHLORO-5-(4-ETHOXYPHENYL)THIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "KXZZOTZTVKNMNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15BrCl2FN3OS/c1-3-29-12-9-7-11(8-10-12)18-16(22)17(24)19(30-18)21-26-20(27-28(21)2)15-13(23)5-4-6-14(15)25/h4-10H,3H2,1-2H3", "smiles": "CCOc1ccc(cc1)c2sc(c(Cl)c2Br)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3241415, "pref_name": "(E)-TETRAHYDRO-2-(11-TETRADECENYLOXY)-2H-PYRAN", "inchikey": "FLWVGSJSYVWGTC-ONEGZZNKSA-N", "inchi": "InChI=1/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-19-16-13-15-18-21-19/h3-4,19H,2,5-18H2,1H3", "smiles": "O(CCCCCCCCCCC=CCC)C1OCCCC1"}, {"compound_id": 3456073, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-(M-TOLYLOXY)PHENYL)ACETAMIDE", "inchikey": "HEZSXRMIDPGXSV-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-12-7-6-8-13(11-12)22-15-10-5-4-9-14(15)16(19-21-3)17(20)18-2/h4-11H,1-3H3,(H,18,20)/b19-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2cccc(C)c2"}, {"compound_id": 3207908, "pref_name": "PHENOL, 4-[[2-METHOXY-4-[(4-NITROPHENYL)AZO]PHENYL]AZO]-", "inchikey": "PTIVACHGVHIMMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N5O4/c1-28-19-12-15(22-20-13-2-7-16(8-3-13)24(26)27)6-11-18(19)23-21-14-4-9-17(25)10-5-14/h2-12,23H,1H3/b22-20+", "smiles": "COc1c(NN=C2C=CC(=O)C=C2)ccc(c1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3430079, "pref_name": "TARGININE", "inchikey": "NTNWOCRCBQPEKQ-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1", "smiles": "CNC(=N)NCCC[C@H](N)C(=O)O"}, {"compound_id": 3442434, "pref_name": "TETRADECYLTRIMETHYLPHOSPHONIUM CHLORIDE", "inchikey": "KDNBFSGJXLQPKZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H38P.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCC[P+](C)(C)C"}, {"compound_id": 3198035, "pref_name": "PROPANEDIOIC ACID, 3-THIENYL-", "inchikey": "GCOOGCQWQFRJEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11)", "smiles": "[O-]C(=O)C(C(=O)[O-])c1cscc1"}, {"compound_id": 3238524, "pref_name": "2-(((MERCAPTOACETYL)OXY)METHYL)-2-METHYL-1,3-PROPANEDIYL BIS(MERCAPTOACETATE)", "inchikey": "OMGUQSBVDSVSQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O6S3/c1-11(5-15-8(12)2-18,6-16-9(13)3-19)7-17-10(14)4-20/h18-20H,2-7H2,1H3", "smiles": "CC(COC(=O)CS)(COC(=O)CS)COC(=O)CS"}, {"compound_id": 3426674, "pref_name": "BENAZOLINE", "inchikey": "BGWRJAXPPYHIRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2/c1-2-4-11-9-12(6-5-10(11)3-1)13-14-7-8-15-13/h1-6,9H,7-8H2,(H,14,15)", "smiles": "C1CN=C(N1)c2ccc3ccccc3c2"}, {"compound_id": 3199452, "pref_name": "NIKKOMYCINS", "inchikey": "WWJFFVUVFNBJTN-VHDFTHOZSA-N", "inchi": "InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1", "smiles": "C[C@H]([C@@H](c1ccc(cn1)O)O)[C@@H](C(=O)N[C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc(=O)[nH]c3=O)O)O)C(=O)O)N"}, {"compound_id": 3194333, "pref_name": "[4-[(2-CHLOROPHENYL)(1-METHYL-2-PHENYL-1H-INDOL-3-YL)METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]DIETHYLAMMONIUM CHLORIDE", "inchikey": "HIRNHRKPJDWKSO-UHFFFAOYSA-M", "inchi": "InChI=1/C32H30ClN2.ClH/c1-4-35(5-2)25-21-19-23(20-22-25)30(26-15-9-11-17-28(26)33)31-27-16-10-12-18-29(27)34(3)32(31)24-13-7-6-8-14-24;/h6-22H,4-5H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CC[N+](=C1C=CC(=C(c2ccccc2Cl)c3c(c4ccccc4)n(C)c5ccccc35)C=C1)CC"}, {"compound_id": 3208999, "pref_name": "TRANS-4-PROPYLCYCLOHEXYL TRANS-P-(4-PENTYLCYCLOHEXYL)BENZOATE", "inchikey": "PEXDPLSTNBSZFP-BBGMPZJDSA-N", "inchi": "InChI=1/C27H42O2/c1-3-5-6-8-22-9-13-23(14-10-22)24-15-17-25(18-16-24)27(28)29-26-19-11-21(7-4-2)12-20-26/h15-18,21-23,26H,3-14,19-20H2,1-2H3", "smiles": "O=C(OC1CCC(CCC)CC1)C2=CC=C(C=C2)C3CCC(CCCCC)CC3"}, {"compound_id": 2122975, "pref_name": "AMINOHIPPURATE SODIUM", "inchikey": "UNZMYCAEMNVPHX-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);/q;+1/p-1", "smiles": "Nc1ccc(C(=O)NCC(=O)[O-])cc1.[Na+]"}, {"compound_id": 3228876, "pref_name": "ETHYL TRICYCLO(3.3.1.13,7)DECANE-1-CARBOXYLATE", "inchikey": "SYEXGNJRYPOUSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-2-15-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3", "smiles": "CCOC(=O)C12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3237451, "pref_name": "P-TOLYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "IYVXYACGWZOENU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12N2O4S/c1-11-5-7-12(8-6-11)23-24(21,22)16-4-2-3-14-13(16)9-10-15(19-18)17(14)20/h2-10H,1H3", "smiles": "[N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OC3=CC=C(C=C3)C)C1=O"}, {"compound_id": 3227887, "pref_name": "PRALATREXATE | 10-PROPARGYL-10-DEAZAAMINOPTERIN", "inchikey": "OGSBUKJUDHAQEA-HOCLYGCPSA-N", "inchi": "InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14-,16-/m0/s1", "smiles": "C#CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1"}, {"compound_id": 3252998, "pref_name": "(1S-(1ALPHA,2BETA,5ALPHA))-((5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL)OXY)ACETIC ACID", "inchikey": "CILPHQCEVYJUDN-AXFHLTTASA-N", "inchi": "InChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)/t9-,10-,11-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OCC(=O)O"}, {"compound_id": 3215392, "pref_name": "5-METHYLISOQUINOLINE", "inchikey": "QHRZMGDJNNDMGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N/c1-8-3-2-4-9-7-11-6-5-10(8)9/h2-7H,1H3", "smiles": "Cc1cccc2cnccc12"}, {"compound_id": 3239798, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-(2-HYDROXY-5-PROP-2-ENYLPHENYL)-4-PROP-2-ENYLPHENOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "HNZWDCABYFRGNV-VDPKEQMDSA-N", "inchi": "InChI=1S/C24H26O8/c1-3-5-13-7-9-17(25)15(11-13)16-12-14(6-4-2)8-10-18(16)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h3-4,7-12,19-22,24-28H,1-2,5-6H2,(H,29,30)/t19-,20-,21+,22-,24?/m0/s1", "smiles": "C=CCc1ccc(c(c1)c1cc(CC=C)ccc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3206978, "pref_name": "DOMAZOLINE", "inchikey": "IVSWFCVHTWYKEM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20N2O2/c1-9-7-12(17-3)11(10(2)14(9)18-4)8-13-15-5-6-16-13/h7H,5-6,8H2,1-4H3,(H,15,16)", "smiles": "N1=C(NCC1)CC2=C(OC)C=C(C(OC)=C2C)C"}, {"compound_id": 3193809, "pref_name": "(2S)-1,3,4,5,6,7-HEXAHYDRO-1,1,5,5-TETRAMETHYL-2H-2,4A-METHANONAPHTHALENE-8-CARBALDEHYDE", "inchikey": "VXQBLEIANTXQDP-HKALDPMFSA-N", "inchi": "InChI=1/C16H24O/c1-14(2)7-5-11(10-17)13-15(3,4)12-6-8-16(13,14)9-12/h10,12H,5-9H2,1-4H3", "smiles": "O=CC1=C2C(C)(C)C3CCC2(C3)C(C)(C)CC1"}, {"compound_id": 3206506, "pref_name": "ETHANEDITHIOAMIDE, N,N'-DICYCLOHEXYL-", "inchikey": "TVTXGOPUBNYSCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N2S2/c17-13(15-11-7-3-1-4-8-11)14(18)16-12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,17)(H,16,18)", "smiles": "S=C(NC1CCCCC1)C(=S)NC1CCCCC1"}, {"compound_id": 3238551, "pref_name": "2-BROMOBENZOHYDRAZIDE", "inchikey": "PQNLAYLOCZKPIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrN2O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,9H2,(H,10,11)", "smiles": "NNC(=O)c1c(Br)cccc1"}, {"compound_id": 2126671, "pref_name": "EXISULIND", "inchikey": "MVGSNCBCUWPVDA-MFOYZWKCSA-N", "inchi": "InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-", "smiles": "CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\\c1ccc(S(C)(=O)=O)cc1"}, {"compound_id": 2321485, "pref_name": "DROPROPIZINE", "inchikey": "PTVWPYVOOKLBCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2", "smiles": "OCC(O)CN1CCN(c2ccccc2)CC1"}, {"compound_id": 3194135, "pref_name": "3,7-DIMETHYL-2,6-OCTADIENAL", "inchikey": "WTEVQBCEXWBHNA-JXMROGBWSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3", "smiles": "O=C/C=C(CCC=C(C)C)C"}, {"compound_id": 3259093, "pref_name": "2,4-DIETHYLHEPTA-2,6-DIENAL", "inchikey": "QAFGEOHWEQLURJ-UHFFFAOYNA-N", "inchi": "InChI=1/C11H18O/c1-4-7-10(5-2)8-11(6-3)9-12/h4,8-10H,1,5-7H2,2-3H3", "smiles": "CCC(CC=C)C=C(/CC)C=O"}, {"compound_id": 3256430, "pref_name": "1 , 2 , 3 , 4 , 6-PENTACHLORONAPHTHALENE", "inchikey": "BAOLNVSMVTYGDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H3Cl5/c11-4-1-2-5-6(3-4)8(13)10(15)9(14)7(5)12/h1-3H", "smiles": "Clc1ccc2c(Cl)c(Cl)c(Cl)c(Cl)c2c1"}, {"compound_id": 3195590, "pref_name": "CANTHIN-6-ONE", "inchikey": "ZERVJPYNQLONEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H", "smiles": "O=C1C=CC2=NC=CC3=C2N1C1=CC=CC=C31"}, {"compound_id": 3451942, "pref_name": "2-{N,N-BIS(2'-CHLOROETHYL)}AMINOACETAMIDO-5,2'-DICHLOROBENZOPHENONE", "inchikey": "WSHUAUYCYVSLMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18Cl4N2O2/c20-7-9-25(10-8-21)12-18(26)24-17-6-5-13(22)11-15(17)19(27)14-3-1-2-4-16(14)23/h1-6,11H,7-10,12H2,(H,24,26)", "smiles": "ClCCN(CCCl)CC(=O)Nc1ccc(Cl)cc1C(=O)c2ccccc2Cl"}, {"compound_id": 3195883, "pref_name": "4-METHYL-1-PHENYLPYRAZOLIDIN-3-ONE", "inchikey": "ZZEYCGJAYIHIAZ-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)/t8-/m1/s1", "smiles": "CC1CN(NC1=O)c1ccccc1"}, {"compound_id": 2320865, "pref_name": "EMODEPSIDE", "inchikey": "ZMQMTKVVAMWKNY-YSXLEBCMSA-N", "inchi": "InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1", "smiles": "CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C"}, {"compound_id": 3430955, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(3-HYDROXYTETRAHYDRO-2H-PYRAN-4-YLAMINO)-1-ISOPROPYLCYCLOPENTANECARBOXAMIDE", "inchikey": "LMJUMWUXZFVMGC-HZGZPEGRSA-N", "inchi": "InChI=1S/C23H30F6N2O3/c1-13(2)21(5-3-17(10-21)31-18-4-6-34-12-19(18)32)20(33)30-11-14-7-15(22(24,25)26)9-16(8-14)23(27,28)29/h7-9,13,17-19,31-32H,3-6,10-12H2,1-2H3,(H,30,33)/t17-,18?,19?,21+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCOCC2O)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3456273, "pref_name": "O,O-BIS(2-ISOPROPYL-5-METHYLPHENYL)PHENYLPHOSPHONOTHIOATE", "inchikey": "BGZXDJMRWQFZGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31O2PS/c1-18(2)23-14-12-20(5)16-25(23)27-29(30,22-10-8-7-9-11-22)28-26-17-21(6)13-15-24(26)19(3)4/h7-19H,1-6H3", "smiles": "CC(C)c1ccc(C)cc1OP(=S)(Oc2cc(C)ccc2C(C)C)c3ccccc3"}, {"compound_id": 3431196, "pref_name": "(E)-5-METHOXY-4'-STILBENOL", "inchikey": "ZVJLZUWCAUTTBS-AATRIKPKSA-N", "inchi": "InChI=1S/C15H14O2/c1-17-15-4-2-3-13(11-15)6-5-12-7-9-14(16)10-8-12/h2-11,16H,1H3/b6-5+", "smiles": "COc1cccc(\\C=C\\c2ccc(O)cc2)c1"}, {"compound_id": 3444926, "pref_name": "N-ACETYL-N-(3-CYANO-4-(4-FLUOROPHENYL)-7,7-DIMETHYL-5-OXO-1-(4-SULFAMOYLPHENYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-2-YL)ACETAMIDE", "inchikey": "GACBPGSXCVDBKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27FN4O5S/c1-16(34)32(17(2)35)27-22(15-30)25(18-5-7-19(29)8-6-18)26-23(13-28(3,4)14-24(26)36)33(27)20-9-11-21(12-10-20)39(31,37)38/h5-12,25H,13-14H2,1-4H3,(H2,31,37,38)", "smiles": "CC(=O)N(C(=O)C)C1=C(C#N)C(C2=C(CC(C)(C)CC2=O)N1c3ccc(cc3)S(=O)(=O)N)c4ccc(F)cc4"}, {"compound_id": 3210185, "pref_name": "ETHANONE, 1-(2,4,5-TRIMETHOXYPHENYL)-", "inchikey": "GUTMBHHLVSFJIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-7(12)8-5-10(14-3)11(15-4)6-9(8)13-2/h5-6H,1-4H3", "smiles": "COc1cc(OC)c(OC)cc1C(=O)C"}, {"compound_id": 3431574, "pref_name": "HEXYTHIAZOX", "inchikey": "XGWIJUOSCAQSSV-ABAIWWIYSA-N", "inchi": "InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m1/s1", "smiles": "C[C@@H]1[C@H](SC(=O)N1C(=O)NC2CCCCC2)c3ccc(Cl)cc3"}, {"compound_id": 3440776, "pref_name": "3-NITRO-PHTHALIC ACID 1-METHYL ESTER 2-[(5S,5AR,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]ESTER", "inchikey": "UTLOYCVTEIDWHM-FNJQCAKCSA-N", "inchi": "InChI=1S/C31H27NO13/c1-38-22-8-14(9-23(39-2)28(22)40-3)24-16-10-20-21(44-13-43-20)11-17(16)27(18-12-42-30(34)26(18)24)45-31(35)25-15(29(33)41-4)6-5-7-19(25)32(36)37/h5-11,18,24,26-27H,12-13H2,1-4H3/t18-,24+,26-,27+/m0/s1", "smiles": "COC(=O)c1cccc(c1C(=O)O[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25)[N+](=O)[O-]"}, {"compound_id": 3450120, "pref_name": "2-(4-(2-ETHYLBUTYL)PHENOXY)ETHYL ETHYL(METHYL)CARBAMATE", "inchikey": "HDZSBDBIELUXTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO3/c1-5-15(6-2)14-16-8-10-17(11-9-16)21-12-13-22-18(20)19(4)7-3/h8-11,15H,5-7,12-14H2,1-4H3", "smiles": "CCC(CC)Cc1ccc(OCCOC(=O)N(C)CC)cc1"}, {"compound_id": 3441804, "pref_name": "(7S,8S,8'S)-3,3'-DIMETHOXY-7,9'-EPOXYLIGNANE-4,4',9-TRIOL", "inchikey": "MHXCIKYXNYCMHY-STXHMFSFSA-N", "inchi": "InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20-/m1/s1", "smiles": "COc1cc(C[C@@H]2CO[C@@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O"}, {"compound_id": 3222022, "pref_name": "2,2,6,6-TETRAMETHYL- 4-PIPERIDINOL", "inchikey": "VDVUCLWJZJHFAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3", "smiles": "CC1(C)CC(O)CC(C)(C)N1"}, {"compound_id": 3237041, "pref_name": "(E)-1-METHOXY-3,7-DIMETHYLOCTA-2,6-DIENE", "inchikey": "AVJMJMPVWWWELJ-DHZHZOJOSA-N", "inchi": "InChI=1/C11H20O/c1-10(2)6-5-7-11(3)8-9-12-4/h6,8H,5,7,9H2,1-4H3", "smiles": "COCC=C(/C)CCC=C(C)C"}, {"compound_id": 3203260, "pref_name": "2,6-DIMETHYL-4-(3-NITROPHENYL)PYRIDINE", "inchikey": "FTWIJYIVFAWSLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O2/c1-9-6-12(7-10(2)14-9)11-4-3-5-13(8-11)15(16)17/h3-8H,1-2H3", "smiles": "Cc1cc(cc(C)n1)c1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3230075, "pref_name": "PICOBENZIDE", "inchikey": "JROSDBYIFZWPBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O/c1-11-7-12(2)9-14(8-11)15(18)17-10-13-3-5-16-6-4-13/h3-9H,10H2,1-2H3,(H,17,18)", "smiles": "Cc1cc(C)cc(c1)C(=O)NCc2ccncc2"}, {"compound_id": 3246355, "pref_name": "CYCLOHEXANE, ISOTHIOCYANATO-", "inchikey": "MZSJGCPBOVTKHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2", "smiles": "N(=C=S)C(CCCC1)C1"}, {"compound_id": 3209897, "pref_name": "DICHLOROKETENE", "inchikey": "TVWWMKZMZALOFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Cl2O/c3-2(4)1-5", "smiles": "ClC(=C=O)Cl"}, {"compound_id": 3251741, "pref_name": "C16-LAS M=8, N=6", "inchikey": "JMBHWNLLVKBYKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O3S/c1-3-5-7-9-10-11-13-15-20(14-12-8-6-4-2)21-16-18-22(19-17-21)26(23,24)25/h16-20H,3-15H2,1-2H3,(H,23,24,25)", "smiles": "OS(=O)(C1=CC=C(C=C1)C(CCCCCC)CCCCCCCCC)=O"}, {"compound_id": 3427797, "pref_name": "N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1,1-DIOXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-N-METHYL-BENZENESULFONAMIDE ", "inchikey": "PJHBYMVWXMMXGU-HSZRJFAPSA-N", "inchi": "InChI=1S/C29H32Cl2N2O4S2/c1-32(39(36,37)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-38(34,35)28-10-6-5-9-25(28)29/h2-12,19,23H,13-18,20-21H2,1H3/t23-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5ccccc5"}, {"compound_id": 3207018, "pref_name": "LUFIRONIL", "inchikey": "JUCNGMPTCXPMNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O4/c1-19-7-5-15-12(17)10-3-4-14-11(9-10)13(18)16-6-8-20-2/h3-4,9H,5-8H2,1-2H3,(H,15,17)(H,16,18)", "smiles": "COCCNC(=O)c1ccnc(c1)C(=O)NCCOC"}, {"compound_id": 3223782, "pref_name": "1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)HEPTA-1,6-DIEN-3-ONE", "inchikey": "BAVPUWMUHDMCAA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,10-11H,1,6-9,12H2,2-4H3", "smiles": "O=C(C=CC1=C(C)CCCC1(C)C)CCC=C"}, {"compound_id": 3246625, "pref_name": "2-FURANMETHANOL, 5-ETHENYLTETRAHYDRO-.ALPHA.,.ALPHA.,5-TRIMETHYL-", "inchikey": "BRHDDEIRQPDPMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3", "smiles": "CC(C)(O)C1CCC(C)(O1)C=C"}, {"compound_id": 3444495, "pref_name": "4-(3-(5-(N-(4-CHLOROPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "WWGRGCKXJYUDJR-MHWRWJLKSA-N", "inchi": "InChI=1S/C29H23ClN2O7S/c1-18(33)38-26-15-9-20(17-27(26)39-19(2)34)10-16-29(35)31-25-7-3-6-24-23(25)5-4-8-28(24)40(36,37)32-22-13-11-21(30)12-14-22/h3-17,32H,1-2H3,(H,31,35)/b16-10+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4ccc(Cl)cc4)cc1OC(=O)C"}, {"compound_id": 3442338, "pref_name": "OBLONGANOSIDE I", "inchikey": "OQQOYQUBUVPAAU-GONOXXPTSA-N", "inchi": "InChI=1S/C41H66O14/c1-20-9-14-41(35(50)55-34-31(49)29(47)28(46)23(17-42)53-34)16-15-38(4)21(32(41)40(20,6)51)7-8-25-36(2)12-11-26(54-33-30(48)27(45)22(44)18-52-33)37(3,19-43)24(36)10-13-39(25,38)5/h7,20,22-34,42-49,51H,8-19H2,1-6H3/t20-,22-,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,36+,37+,38-,39-,40-,41+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O"}, {"compound_id": 3427375, "pref_name": "L-HISTIDINAL", "inchikey": "VYOIELONWKIZJS-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1", "smiles": "N[C@@H](Cc1c[nH]cn1)C=O"}, {"compound_id": 3254550, "pref_name": "N-[2,3-DIHYDRO-2-(3-HYDROXY-2-QUINOLYL)-1,3-DIOXO-1H-INDEN-4-YL]ACETAMIDE", "inchikey": "KBAJQUXZEJSWSD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14N2O4/c1-10(23)21-14-8-4-6-12-16(14)20(26)17(19(12)25)18-15(24)9-11-5-2-3-7-13(11)22-18/h2-9,17,24H,1H3,(H,21,23)", "smiles": "O=C(NC1=CC=CC=2C(=O)C(C(=O)C12)C3=NC=4C=CC=CC4C=C3O)C"}, {"compound_id": 3442028, "pref_name": "3-((4-(BENZYLOXY)PHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "CRVVXNNXILCLLJ-VXPUYCOJSA-N", "inchi": "InChI=1S/C21H21NO4/c1-14(2)22-12-18(23)19(21(22)25)20(24)16-8-10-17(11-9-16)26-13-15-6-4-3-5-7-15/h3-11,14,24H,12-13H2,1-2H3/b20-19-", "smiles": "CC(C)N1CC(=O)\\C(=C(\\O)/c2ccc(OCc3ccccc3)cc2)\\C1=O"}, {"compound_id": 3241826, "pref_name": "2,2-BIS[[(1-OXOOCTYL)OXY]METHYL]-1,3-PROPANEDIYL DIDECANOATE", "inchikey": "AMVDHHPLWPTQMD-UHFFFAOYSA-N", "inchi": "InChI=1/C41H76O8/c1-5-9-13-17-19-23-27-31-39(44)48-35-41(33-46-37(42)29-25-21-15-11-7-3,34-47-38(43)30-26-22-16-12-8-4)36-49-40(45)32-28-24-20-18-14-10-6-2/h5-36H2,1-4H3", "smiles": "O=C(OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCC"}, {"compound_id": 3450811, "pref_name": "6-ETHYL-2-METHOXY-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "IGWVFNWPVZDTHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13O3PS/c1-3-8-4-5-10-9(6-8)7-12-14(15,11-2)13-10/h4-6H,3,7H2,1-2H3", "smiles": "CCc1ccc2OP(=S)(OC)OCc2c1"}, {"compound_id": 3223688, "pref_name": "N-HYDROXY-2-TOLUIDINE", "inchikey": "OMYXQGTUTCZGCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-6-4-2-3-5-7(6)8-9/h2-5,8-9H,1H3", "smiles": "Cc1c(NO)cccc1"}, {"compound_id": 3447348, "pref_name": "(12S,20S)-4ALPHA,18:15,16-DIEPOXY-6ALPHA,7BETA-19-TRIHYDROXY-NEO-CLERODA-13(16),14-DIENE-20,12-HEMIACETAL", "inchikey": "HEDLRFWEHLCVJJ-IMUOMVRHSA-N", "inchi": "InChI=1S/C22H30O8/c1-12-17(24)18(25)22(11-28-13(2)23)16(4-3-6-20(22)10-29-20)21(12)8-15(30-19(21)26)14-5-7-27-9-14/h5,7,9,12,15-19,24-26H,3-4,6,8,10-11H2,1-2H3/t12-,15+,16-,17-,18+,19+,20+,21-,22-/m1/s1", "smiles": "C[C@@H]1[C@@H](O)[C@H](O)[C@@]2(COC(=O)C)[C@H](CCC[C@]23CO3)[C@@]14C[C@H](O[C@@H]4O)c5cocc5"}, {"compound_id": 3238497, "pref_name": "DISODIUM 4-[[[3-[(CHLOROACETYL)AMINO]PHENOXY]ACETYL]AMINO]-5-HYDROXY-6-[[2-(4-PENTYLPHENOXY)PHENYL]AZO]NAPHTHALENE-1,7-DISULPHONATE", "inchikey": "RYKNEZQMDZEINB-UHFFFAOYSA-L", "inchi": "InChI=1/C37H35ClN4O11S2.2Na/c1-2-3-4-8-23-13-15-25(16-14-23)53-30-12-6-5-11-28(30)41-42-36-32(55(49,50)51)20-27-31(54(46,47)48)18-17-29(35(27)37(36)45)40-34(44)22-52-26-10-7-9-24(19-26)39-33(43)21-38;;/h5-7,9-20,45H,2-4,8,21-22H2,1H3,(H,39,43)(H,40,44)(H,46,47,48)(H,49,50,51);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC=C(OCC(=O)NC2=CC=C(C=3C=C(C(N=NC=4C=CC=CC4OC5=CC=C(C=C5)CCCCC)=C(O)C23)S(=O)(=O)[O-])S(=O)(=O)[O-])C1)CCl"}, {"compound_id": 3219694, "pref_name": "2-(3,4-DICHLOROPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "BLIFQZRKSXICQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2N2O/c15-11-7-6-10(8-12(11)16)14-18-17-13(19-14)9-4-2-1-3-5-9/h1-8H", "smiles": "Clc1c(Cl)cc(cc1)c1nnc(o1)c1ccccc1"}, {"compound_id": 3199652, "pref_name": "11-NOR-DELTA(9)-TETRAHYDROCANNABINOL-9-CARBOXYLICACID", "inchikey": "OGXXAQFMAFTSRU-HZPDHXFCSA-N", "inchi": "InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8,10-11,15-16,22H,4-7,9,12H2,1-3H3,(H,23,24)/t15-,16-/m1/s1", "smiles": "CCCCCc1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc2c1)C(O)=O"}, {"compound_id": 3441478, "pref_name": "(R)-ETHYL 2-(4-CHLOROPHENYL)-2-(3-((2-CHLOROTHIAZOL-5-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)ACETATE", "inchikey": "FCPQBCAJRIOXDT-CQSZACIVSA-N", "inchi": "InChI=1S/C17H18Cl2N6O4S/c1-2-29-15(26)14(11-3-5-12(18)6-4-11)24-9-21-17(22-25(27)28)23(10-24)8-13-7-20-16(19)30-13/h3-7,14H,2,8-10H2,1H3,(H,21,22)/t14-/m1/s1", "smiles": "CCOC(=O)[C@H](N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2cnc(Cl)s2)C1)c3ccc(Cl)cc3"}, {"compound_id": 2130731, "pref_name": "PIPERACILLIN", "inchikey": "IVBHGBMCVLDMKU-GXNBUGAJSA-N", "inchi": "InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1", "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O"}, {"compound_id": 3237300, "pref_name": "5,7-DIMETHYLINDAN-4-OL", "inchikey": "VTGAESTYJTVWSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-7-6-8(2)11(12)10-5-3-4-9(7)10/h6,12H,3-5H2,1-2H3", "smiles": "Cc1cc(C)c(O)c2c1CCC2"}, {"compound_id": 3219925, "pref_name": "1,1,1,3-TETRACHLORO-4-METHYLPENTANE", "inchikey": "NEPBEPYINQHTKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10Cl4/c1-4(2)5(7)3-6(8,9)10/h4-5H,3H2,1-2H3", "smiles": "ClC(CC(Cl)(Cl)Cl)C(C)C"}, {"compound_id": 3222853, "pref_name": "VINYL ACETATE", "inchikey": "XTXRWKRVRITETP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3", "smiles": "CC(=O)OC=C"}, {"compound_id": 3262032, "pref_name": "8-QUINOLINOL, 5-NITROSO-", "inchikey": "RZWRYPGAUIOOMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H", "smiles": "Oc1c2ncccc2c(cc1)N=O"}, {"compound_id": 3439050, "pref_name": "1-[(P-TOLYLCARBAMOYL)-METHYL]-3-M-TOLYLCARBAMOYL-PYRIDINIUM CHLORIDE", "inchikey": "QQATUPNYCZZWLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O2.ClH/c1-16-8-10-19(11-9-16)23-21(26)15-25-12-4-6-18(14-25)22(27)24-20-7-3-5-17(2)13-20;/h3-14H,15H2,1-2H3,(H-,23,24,26,27);1H", "smiles": "[Cl-].Cc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3cccc(C)c3)cc1"}, {"compound_id": 3428327, "pref_name": "5-(4-(2-(1-(PYRIDIN-4-YL)ETHYLIDENEAMINOOXY)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "FRDWJCAUXFUUNA-LPYMAVHISA-N", "inchi": "InChI=1S/C19H19N3O4S/c1-13(15-6-8-20-9-7-15)22-26-11-10-25-16-4-2-14(3-5-16)12-17-18(23)21-19(24)27-17/h2-9,17H,10-12H2,1H3,(H,21,23,24)/b22-13+", "smiles": "C\\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\\c3ccncc3"}, {"compound_id": 3213502, "pref_name": "DISODIUM 1-AMINO-4-[[3-[[(3,6-DICHLORO-4-PYRIDAZINYL)CARBONYL]AMINO]-2-METHYL-5-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "KJEMTYTWBBEVOC-UHFFFAOYSA-L", "inchi": "InChI=1/C26H17Cl2N5O9S2.2Na/c1-10-15(6-11(43(37,38)39)7-16(10)31-26(36)14-8-19(27)32-33-25(14)28)30-17-9-18(44(40,41)42)22(29)21-20(17)23(34)12-4-2-3-5-13(12)24(21)35;;/h2-9,30H,29H2,1H3,(H,31,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=C(C=C(NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])C1C)S(=O)(=O)[O-])C5=CC(Cl)=NN=C5Cl"}, {"compound_id": 3236608, "pref_name": "BIUREA", "inchikey": "ULUZGMIUTMRARO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N4O2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8)", "smiles": "NC(=O)NNC(=O)N"}, {"compound_id": 3231923, "pref_name": "METHYLEUGENOL", "inchikey": "ZYEMGPIYFIJGTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3", "smiles": "COc1ccc(CC=C)cc1OC"}, {"compound_id": 3253033, "pref_name": "ETHYL 4-ACETYL-5-OXOHEXANOATE", "inchikey": "YRSGDLIATOURQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O4/c1-4-14-10(13)6-5-9(7(2)11)8(3)12/h9H,4-6H2,1-3H3", "smiles": "CCOC(=O)CCC(C(=O)C)C(=O)C"}, {"compound_id": 3437822, "pref_name": "2-[(4'-OXO-3'-CHLORO-2'-PHENYLAZETIDIN-1'-YLAMINO)-METHYL]-3-[N-ISONICOTINAMIDE-YL]-QUINAZOLIN-4-ONE", "inchikey": "VUJBJRVCNHGYRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClN6O3/c25-20-21(15-6-2-1-3-7-15)31(24(20)34)27-14-19-28-18-9-5-4-8-17(18)23(33)30(19)29-22(32)16-10-12-26-13-11-16/h1-13,20-21,27H,14H2,(H,29,32)", "smiles": "ClC1C(N(NCC2=Nc3ccccc3C(=O)N2NC(=O)c4ccncc4)C1=O)c5ccccc5"}, {"compound_id": 3428539, "pref_name": "2-(3-OXO-2-PHENETHYL-2H-THIENO[3,4-E][1,2,4]THIADIAZIN-4(3H)-YL)ACETONITRILE ", "inchikey": "QSFUKSXWWUXESS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O3S2/c16-7-9-17-13-10-22-11-14(13)23(20,21)18(15(17)19)8-6-12-4-2-1-3-5-12/h1-5,10-11H,6,8-9H2", "smiles": "O=C1N(CC#N)c2cscc2S(=O)(=O)N1CCc3ccccc3"}, {"compound_id": 3212297, "pref_name": "ETHYL 2-CYANO-3-[4-[(4-ETHOXYPHENYL)METHYLAMINO]PHENYL]ACRYLATE", "inchikey": "PGMSFYPRNSBTIQ-VKAVYKQESA-N", "inchi": "InChI=1/C21H22N2O3/c1-4-25-20-12-10-19(11-13-20)23(3)18-8-6-16(7-9-18)14-17(15-22)21(24)26-5-2/h6-14H,4-5H2,1-3H3", "smiles": "N#CC(=CC1=CC=C(C=C1)N(C2=CC=C(OCC)C=C2)C)C(=O)OCC"}, {"compound_id": 3242808, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96-DOTRIACONTAOXAOCTANONACONTANE-1,98-DIOL", "inchikey": "WFAHMZXRUUGWMO-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 3255293, "pref_name": "HEXADECANOIC ACID, PROPYL ESTER", "inchikey": "BEKZXQKGTDVSKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-4-2/h3-18H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCC"}, {"compound_id": 3206146, "pref_name": "LEAD OXIDE SULFATE (PB2O(SO4))", "inchikey": "LZGQWBREGFOMPG-UHFFFAOYSA-L", "inchi": "InChI=1S/H2O4S.O.2Pb/c1-5(2,3)4;;;/h(H2,1,2,3,4);;;/q;-2;2*+2/p-2", "smiles": "[O--].[Pb++].[Pb++].[O-]S([O-])(=O)=O"}, {"compound_id": 3450913, "pref_name": "4-(4'-METHOXYPHENYL)-6-PHENYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "PRYWURPEUHMUDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2OS/c1-20-14-9-7-13(8-10-14)16-11-15(18-17(21)19-16)12-5-3-2-4-6-12/h2-11,16H,1H3,(H2,18,19,21)", "smiles": "COc1ccc(cc1)C2NC(=S)NC(=C2)c3ccccc3"}, {"compound_id": 3429013, "pref_name": "ACETALDEHYDE", "inchikey": "IKHGUXGNUITLKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O/c1-2-3/h2H,1H3", "smiles": "CC=O"}, {"compound_id": 3212727, "pref_name": "(2A,4A,5A,17\u00df)-4,5-EPOXY-17-HYDROXY-4,17-DIMETHYL-3-OXOANDROSTA-2-CARBONITRILE", "inchikey": "VOPNDTFUMCWVME-WSEXDDBFSA-N", "inchi": "InChI=1S/C22H31NO3/c1-18-8-6-16-14(15(18)7-9-20(18,3)25)5-10-22-19(16,2)11-13(12-23)17(24)21(22,4)26-22/h13-16,25H,5-11H2,1-4H3/t13-,14-,15-,16-,18-,19+,20-,21+,22?/m0/s1", "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC45O[C@]4(C)C(=O)[C@@H](C[C@]5(C)[C@H]3CC[C@]12C)C#N"}, {"compound_id": 2323695, "pref_name": "IRBESARTAN", "inchikey": "YOSHYTLCDANDAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)", "smiles": "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1"}, {"compound_id": 3455018, "pref_name": "8-(2,6-DIETHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "TUECIRLLMDMGLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O3/c1-3-12-6-5-7-13(4-2)14(12)15-16(20)18-8-10-22-11-9-19(18)17(15)21/h5-7,15H,3-4,8-11H2,1-2H3", "smiles": "CCc1cccc(CC)c1C2C(=O)N3CCOCCN3C2=O"}, {"compound_id": 3253106, "pref_name": "4-BUTYL-2-CYANOPHENYL TRANS-P-(4-PROPYLCYCLOHEXYL)BENZOATE", "inchikey": "WYTBUBSHICZERC-UHFFFAOYSA-N", "inchi": "InChI=1/C27H33NO2/c1-3-5-7-21-10-17-26(25(18-21)19-28)30-27(29)24-15-13-23(14-16-24)22-11-8-20(6-4-2)9-12-22/h10,13-18,20,22H,3-9,11-12H2,1-2H3", "smiles": "N#CC1=CC(=CC=C1OC(=O)C2=CC=C(C=C2)C3CCC(CCC)CC3)CCCC"}, {"compound_id": 3123002, "pref_name": "BMS-986224", "inchikey": "AGZKELPIAJYRDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23ClN4O6/c1-4-34-12-15-19(20-16(32-2)6-5-7-17(20)33-3)22(30)21(23(31)27-15)24-29-28-18(35-24)10-14-9-8-13(25)11-26-14/h5-9,11H,4,10,12H2,1-3H3,(H2,27,30,31)", "smiles": "CCOCc1[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cn3)o2)c(O)c1-c1c(OC)cccc1OC"}, {"compound_id": 3438885, "pref_name": "2,4-DIPHENYL-2,3-DIHYDROBENZO[B][1,4]THIAZEPINE", "inchikey": "MPAHDNFCERDKSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NS/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)23-20-14-8-7-13-18(20)22-19/h1-14,21H,15H2", "smiles": "C1C(Sc2ccccc2N=C1c3ccccc3)c4ccccc4"}, {"compound_id": 3454702, "pref_name": "1-BENZYL-3-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-CYANOGUANIDINE", "inchikey": "DUEBEICUGSDWJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClN5/c16-14-7-6-13(9-18-14)10-20-15(21-11-17)19-8-12-4-2-1-3-5-12/h1-7,9H,8,10H2,(H2,19,20,21)", "smiles": "Clc1ccc(CN\\C(=N\\C#N)\\NCc2ccccc2)cn1"}, {"compound_id": 3433163, "pref_name": "5-AMINO-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(3-FLUORO-2-METHYLPHENYL)-8-NITRO-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "CXUHTWQAYXBKCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClFN6O2/c1-12-14(3-2-4-16(12)23)18-15(9-24)20(25)28-8-7-27(21(28)19(18)29(30)31)11-13-5-6-17(22)26-10-13/h2-6,10,18H,7-8,11,25H2,1H3", "smiles": "Cc1c(F)cccc1C2C(=C(N)N3CCN(Cc4ccc(Cl)nc4)C3=C2[N+](=O)[O-])C#N"}, {"compound_id": 3212483, "pref_name": "5-HYDROXY-1H-BENZ(DE)ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "BJDNLARFUVNOND-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7NO3/c14-7-4-6-2-1-3-8-10(6)9(5-7)12(16)13-11(8)15/h1-5,14H,(H,13,15,16)", "smiles": "Oc1cc2c3c(ccc2)c(=O)[nH]c(=O)c3c1"}, {"compound_id": 3229188, "pref_name": "1,2,4-TRIAZOLO(4,3-A)PYRIDIN-3(2H)-ONE", "inchikey": "LJRXNXBFJXXRNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N3O/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)", "smiles": "O=c1[nH]nc2ccccn12"}, {"compound_id": 3202382, "pref_name": "2-[(4-AMINO-M-TOLYL)AZO]-3-METHYLBENZOTHIAZOLIUM METHYL SULPHATE", "inchikey": "HSKOFFVAVDVROK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N4S.CH4O4S/c1-10-9-11(7-8-12(10)16)17-18-15-19(2)13-5-3-4-6-14(13)20-15;1-5-6(2,3)4/h3-9,16H,1-2H3;1H3,(H,2,3,4)", "smiles": "O=S(=O)([O-])OC.N(=NC=1SC=2C=CC=CC2[N+]1C)C3=CC=C(N)C(=C3)C"}, {"compound_id": 3445727, "pref_name": "(S)-3-(3-ACETYLPHENYL)-1-(FURAN-2-YL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "UUQHOMGBELVUMO-GVJIXFOXSA-N", "inchi": "InChI=1S/C24H26N2O8/c1-13(27)14-7-5-8-15(11-14)25-17(28)12-16(26(23(25)29)18-9-6-10-31-18)19-20(30-4)21-22(32-19)34-24(2,3)33-21/h5-11,16,19-22H,12H2,1-4H3/t16-,19+,20-,21+,22+/m0/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(C(=O)N3c4occc4)c5cccc(c5)C(=O)C"}, {"compound_id": 3428142, "pref_name": "ETHANESULFONIC ACID [5-(2-METHYL-1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-AMIDE ", "inchikey": "KARRRKRAFOPOBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O2S/c1-3-22(20,21)19-15-9-5-6-12-13(15)7-4-8-14(12)16-10-17-11(2)18-16/h5-6,9-10,14,19H,3-4,7-8H2,1-2H3,(H,17,18)", "smiles": "CCS(=O)(=O)Nc1cccc2C(CCCc12)c3c[nH]c(C)n3"}, {"compound_id": 3258959, "pref_name": "N-(5-CHLORO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)-P-TOLUENESULPHONAMIDE", "inchikey": "AEYNFHFXCAPUQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14ClNO4S/c1-12-8-10-13(11-9-12)28(26,27)23-17-7-3-5-15-19(17)21(25)14-4-2-6-16(22)18(14)20(15)24/h2-11,23H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1c2C(=O)c3c(c(Cl)ccc3)C(=O)c2ccc1"}, {"compound_id": 3252805, "pref_name": "2-ETHYLHEXYL ACRYLATE", "inchikey": "GOXQRTZXKQZDDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)C=C"}, {"compound_id": 3446578, "pref_name": "3-BROMO-5-CHLORO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)PYRIDIN-2-AMINE", "inchikey": "BSGXLXPIDJUGDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4BrCl2F3N4O4/c13-6-1-4(14)3-19-11(6)20-9-7(21(23)24)2-5(12(16,17)18)8(15)10(9)22(25)26/h1-3H,(H,19,20)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(Cl)cc2Br)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3255073, "pref_name": "MOLINATE SULFOXIDE", "inchikey": "AQZLABPGWGSAER-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2S/c1-2-13(12)9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3", "smiles": "CC[S](=O)C(=O)N1CCCCCC1"}, {"compound_id": 3208283, "pref_name": "TRIMEXILINE", "inchikey": "ZLVOFPSPMOLPJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29N/c1-6-7-8-9-16(5)18-12-17-14(3)10-13(2)11-15(17)4/h10-11,16,18H,6-9,12H2,1-5H3", "smiles": "CCCCCC(C)NCc1c(C)cc(C)cc1C"}, {"compound_id": 3242938, "pref_name": "\u00df,4-DIETHYLPHENETHYL ALCOHOL", "inchikey": "ALCFKGDNZCFGLU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-3-10-5-7-12(8-6-10)11(4-2)9-13/h5-8,11,13H,3-4,9H2,1-2H3", "smiles": "OCC(C1=CC=C(C=C1)CC)CC"}, {"compound_id": 3454453, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-3,3-DIMETHYLPENT-4-YNAMIDE", "inchikey": "XWCLZVUVXSRCTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN2O/c1-5-16(3,4)14(10-18)15(20)19-11(2)12-6-8-13(17)9-7-12/h1,6-9,11,14H,2-4H3,(H,19,20)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C#C)c1ccc(Cl)cc1"}, {"compound_id": 3237602, "pref_name": "1,3-PROPANEDIOL, 2-[BIS(2-HYDROXYETHYL)AMINO]-2-(HYDROXYMETHYL)-", "inchikey": "OWMVSZAMULFTJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2", "smiles": "OCCN(CCO)C(CO)(CO)CO"}, {"compound_id": 3246740, "pref_name": "1-BUTYL-5-[[4-(4-CHLOROBENZOYL)-2-NITROPHENYL]AZO]-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "XJRUQIYOHOGTGA-UHFFFAOYSA-N", "inchi": "InChI=1/C24H20ClN5O5/c1-3-4-11-29-23(32)18(13-26)14(2)21(24(29)33)28-27-19-10-7-16(12-20(19)30(34)35)22(31)15-5-8-17(25)9-6-15/h5-10,12,33H,3-4,11H2,1-2H3", "smiles": "N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(C=C2[N+](=O)[O-])C(=O)C3=CC=C(Cl)C=C3)C1C)CCCC"}, {"compound_id": 3202542, "pref_name": "QUATACAINE", "inchikey": "PTTCXIMECHPBJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O/c1-5-10-15-14(3,4)13(17)16-12-9-7-6-8-11(12)2/h6-9,15H,5,10H2,1-4H3,(H,16,17)", "smiles": "[H+].[Cl-].CCCNC(C)(C)C(=O)Nc1ccccc1C"}, {"compound_id": 3223719, "pref_name": "GONYAUTOXIN 1", "inchikey": "CETRDCWBMBILAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)", "smiles": "NC(=O)OCC1C2NC(N)=NC22N(CC(OS(O)(=O)=O)C2(O)O)C(=N)N1O"}, {"compound_id": 3217573, "pref_name": "4-(P-CHLOROBENZYL)-6,7-DIMETHOXYISOQUINOLINIUM METHANESULPHONATE", "inchikey": "XQCSXUJTPZFYTN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16ClNO2.CH4O3S/c1-21-17-8-14-11-20-10-13(16(14)9-18(17)22-2)7-12-3-5-15(19)6-4-12;1-5(2,3)4/h3-6,8-11H,7H2,1-2H3;1H3,(H,2,3,4)", "smiles": "O=S(=O)([O-])C.ClC1=CC=C(C=C1)CC=2C=[NH+]C=C3C=C(OC)C(OC)=CC32"}, {"compound_id": 3451926, "pref_name": "2-(2-{4-[(2E)-3-(1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL)PROP-2-ENOYL]PIPERAZINE-1-YL}ETHOXY)ETHANOL", "inchikey": "GZMKDNHBXINXGJ-VOTSOKGWSA-N", "inchi": "InChI=1S/C25H29N5O3/c31-17-19-33-18-16-28-12-14-29(15-13-28)24(32)7-6-22-20-30(23-4-2-1-3-5-23)27-25(22)21-8-10-26-11-9-21/h1-11,20,31H,12-19H2/b7-6+", "smiles": "OCCOCCN1CCN(CC1)C(=O)\\C=C\\c2cn(nc2c3ccncc3)c4ccccc4"}, {"compound_id": 3428570, "pref_name": "UNDECANE", "inchikey": "RSJKGSCJYJTIGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3", "smiles": "CCCCCCCCCCC"}, {"compound_id": 3256534, "pref_name": "3-BROMO-N-(4-BROMOPHENYL)-5-CHLOROSALICYLAMIDE", "inchikey": "AYNCRQOBEAHNTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Br2ClNO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(16)6-11(15)12(10)18/h1-6,18H,(H,17,19)", "smiles": "Oc1c(cc(Cl)cc1Br)C(=O)Nc1ccc(Br)cc1"}, {"compound_id": 3249491, "pref_name": "DIHYDRO-6-IMINO-1,3-DIMETHYLURACIL", "inchikey": "HBFKTNIVBGBQSS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9N3O2/c1-8-4(7)3-5(10)9(2)6(8)11/h7H,3H2,1-2H3", "smiles": "O=C1N(C(=O)CC(=N)N1C)C"}, {"compound_id": 3251986, "pref_name": "\u00df-ISOMORPHINE", "inchikey": "NJMOXXXFTFWKLU-BGXWKIPCSA-N", "inchi": "InChI=1S/C17H19NO3/c1-18-7-6-17-13-5-4-11(19)15(17)10(18)8-9-2-3-12(20)16(21-13)14(9)17/h2-5,10-11,13,15,19-20H,6-8H2,1H3/t10-,11-,13+,15-,17-/m1/s1", "smiles": "CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2[C@H](O)C=C4)c35"}, {"compound_id": 3237978, "pref_name": "MORPHOLINE, 4-(2-CHLOROETHYL)-", "inchikey": "ZAPMTSHEXFEPSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12ClNO/c7-1-2-8-3-5-9-6-4-8/h1-6H2", "smiles": "ClCCN1CCOCC1"}, {"compound_id": 3451718, "pref_name": "2-(2-CHLORO-QUINOLINE-3-YL)-3-O-TOLYL-THIAZOLIDIN-4-ONE", "inchikey": "AOAOKANGNPKZHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN2OS/c1-12-6-2-5-9-16(12)22-17(23)11-24-19(22)14-10-13-7-3-4-8-15(13)21-18(14)20/h2-10,19H,11H2,1H3", "smiles": "Cc1ccccc1N2C(SCC2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3240515, "pref_name": "SUPROFEN -SULFOXIDE", "inchikey": "BBVYLLCHKPXDCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O4S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-19(12)18/h2-9H,1H3,(H,16,17)", "smiles": "CC(c1ccc(cc1)C(=O)c1cccs1=O)C(=O)O"}, {"compound_id": 3431787, "pref_name": "(2S,3S)-2-AMINO-4-CYCLOPROPYL-3-((3R,5R)-3-(2-FLUORO-4-(METHYLSULFONYL)PHENYL)-1,2,4-OXADIAZOLIDIN-5-YL)-1-((S)-3-FLUOROPYRROLIDIN-1-YL)BUTAN-1-ONE", "inchikey": "PTAHVQJZNFGPHN-MQPLHJKPSA-N", "inchi": "InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19+/m0/s1", "smiles": "CS(=O)(=O)c1ccc([C@H]2NO[C@@H](N2)[C@@H](CC3CC3)[C@H](N)C(=O)N4CC[C@H](F)C4)c(F)c1"}, {"compound_id": 3249967, "pref_name": "PIRFLOXACIN", "inchikey": "RZLHGQLYNZQZQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FN2O3/c1-2-18-9-11(16(21)22)15(20)10-7-12(17)14(8-13(10)18)19-5-3-4-6-19/h3-9H,2H2,1H3,(H,21,22)", "smiles": "CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)n3cccc3"}, {"compound_id": 3251622, "pref_name": "3-ETHOXYPROPIONONITRILE", "inchikey": "DCWQZPJHHVLHSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO/c1-2-7-5-3-4-6/h2-3,5H2,1H3", "smiles": "CCOCCC#N"}, {"compound_id": 3224427, "pref_name": "N-(2-(2-HYDROXYPHENYL)-2H-BENZOTRIAZOL-5-YL)METHACRYLAMIDE", "inchikey": "NMOXHAYRTDPINE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O2/c1-10(2)16(22)17-11-7-8-12-13(9-11)19-20(18-12)14-5-3-4-6-15(14)21/h3-9,21H,1H2,2H3,(H,17,22)", "smiles": "CC(=C)C(=O)Nc1cc2nn(nc2cc1)c1ccccc1O"}, {"compound_id": 3428997, "pref_name": "DOCETAXEL ANALOGUE ", "inchikey": "SLGPLDVTHVMPBN-BGKJQISDSA-N", "inchi": "InChI=1S/C44H55NO15/c1-22-27(57-38(53)33(50)31(45-39(54)60-40(3,4)5)25-16-14-24(20-46)15-17-25)19-44(55)36(58-37(52)26-12-10-9-11-13-26)34-42(8,35(51)32(49)30(22)41(44,6)7)28(48)18-29-43(34,21-56-29)59-23(2)47/h9-17,27-29,31-34,36,46,48-50,55H,18-21H2,1-8H3,(H,45,54)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(CO)cc6)C(=C([C@@H](O)C3=O)C5(C)C)C"}, {"compound_id": 3262481, "pref_name": "4-(HEXADECYLAMINO)-4-OXOISOCROTONIC ACID", "inchikey": "BBTWPENPOIZEIL-MSUUIHNZSA-N", "inchi": "InChI=1/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19(22)16-17-20(23)24/h16-17H,2-15,18H2,1H3,(H,21,22)(H,23,24)", "smiles": "O=C(O)C=CC(=O)NCCCCCCCCCCCCCCCC"}, {"compound_id": 3237081, "pref_name": "3-METHYL-4-(METHYLTHIO)PHENYL METHYLCARBAMATE", "inchikey": "SLZKSCPVPMUGAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2S/c1-7-6-8(13-10(12)11-2)4-5-9(7)14-3/h4-6H,1-3H3,(H,11,12)", "smiles": "O(C(=O)NC)c1ccc(SC)c(C)c1"}, {"compound_id": 3432843, "pref_name": "TILIACORINE", "inchikey": "DQIJJKSVYLLDQW-WUFINQPMSA-N", "inchi": "InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28+/m0/s1", "smiles": "COc1cc2CCN(C)[C@@H]3Cc4ccc(OC)c(c4)c5cc(C[C@@H]6N(C)CCc7cc8Oc1c(Oc8cc67)c23)ccc5O"}, {"compound_id": 3450753, "pref_name": "MONOCROTOPHOS", "inchikey": "KRTSDMXIXPKRQR-AATRIKPKSA-N", "inchi": "InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+", "smiles": "CNC(=O)\\C=C(/C)\\OP(=O)(OC)OC"}, {"compound_id": 3236013, "pref_name": "3,5-DICHLOROPENTAN-2-ONE", "inchikey": "NOSBOKVYSXXKFL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8Cl2O/c1-4(8)5(7)2-3-6/h5H,2-3H2,1H3", "smiles": "O=C(C)C(Cl)CCCl"}, {"compound_id": 3438625, "pref_name": "N-(BENZYLCARBAMOYL)-4-(3-(4-ETHYLPHENYL)-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)BENZENESULFONAMIDE", "inchikey": "ZSXASMMOMFRZRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N4O4S/c1-2-19-8-10-21(11-9-19)24-16-17-25(31)30(28-24)22-12-14-23(15-13-22)35(33,34)29-26(32)27-18-20-6-4-3-5-7-20/h3-15H,2,16-18H2,1H3,(H2,27,29,32)", "smiles": "CCc1ccc(cc1)C2=NN(C(=O)CC2)c3ccc(cc3)S(=O)(=O)NC(=O)NCc4ccccc4"}, {"compound_id": 3245836, "pref_name": "6-CHLORO-2-[4-[ETHYL(2-HYDROXYETHYL)AMINO]PHENYL]-1-METHYLBENZ[CD]INDOLIUM ACETATE", "inchikey": "GIAXHZDAQMKKKP-UHFFFAOYSA-M", "inchi": "InChI=1/C22H22ClN2O.C2H4O2/c1-3-25(13-14-26)16-9-7-15(8-10-16)22-18-6-4-5-17-19(23)11-12-20(21(17)18)24(22)2;1-2(3)4/h4-12,26H,3,13-14H2,1-2H3;1H3,(H,3,4)/q+1;/p-1", "smiles": "O=C([O-])C.ClC1=CC=C2C3=C1C=CC=C3C(C=4C=CC(=CC4)N(CC)CCO)=[N+]2C"}, {"compound_id": 3233972, "pref_name": "DIHYDRO-4-PHENYLFURAN-2(3H)-ONE", "inchikey": "YFNSPPHTAARSPD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O2/c11-10-6-9(7-12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2", "smiles": "O=C1OCC(C=2C=CC=CC2)C1"}, {"compound_id": 3262450, "pref_name": "ACETIC ACID, DECYL ESTER, BRANCHED.", "inchikey": "YBWGMVNKXYDKBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-5-7-12(10(3)6-2)8-9-14-11(4)13/h10,12H,5-9H2,1-4H3", "smiles": "CCCC(CCOC(C)=O)C(C)CC"}, {"compound_id": 3455171, "pref_name": "ISOBUTYL-(6-ISOPROPYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-AMINE", "inchikey": "PUBFFLVZZZMEBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22NO2PS/c1-10(2)8-15-18(19)16-9-13-7-12(11(3)4)5-6-14(13)17-18/h5-7,10-11H,8-9H2,1-4H3,(H,15,19)", "smiles": "CC(C)CNP1(=S)OCc2cc(ccc2O1)C(C)C"}, {"compound_id": 3248769, "pref_name": "2,2'-(OXYBIS(ETHYLENEOXY))BISACETYL DICHLORIDE", "inchikey": "RKXVBWUJVGVUDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12Cl2O5/c9-7(11)5-14-3-1-13-2-4-15-6-8(10)12/h1-6H2", "smiles": "ClC(=O)COCCOCCOCC(=O)Cl"}, {"compound_id": 3209945, "pref_name": "BICINE", "inchikey": "FSVCELGFZIQNCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)", "smiles": "OCCN(CCO)CC(O)=O"}, {"compound_id": 3442854, "pref_name": "4-((3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)METHYLENEAMINO)-3-(4-METHYLBENZYLOXY)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "KWKOBYJOQANPMR-FOKLQQMPSA-N", "inchi": "InChI=1S/C20H17FN6OS/c1-13-2-4-14(5-3-13)12-28-19-25-26-20(29)27(19)23-11-16-10-22-24-18(16)15-6-8-17(21)9-7-15/h2-11H,12H2,1H3,(H,22,24)(H,26,29)/b23-11+", "smiles": "Cc1ccc(COC2=NNC(=S)N2\\N=C\\c3c[nH]nc3c4ccc(F)cc4)cc1"}, {"compound_id": 3247768, "pref_name": "ETHYL 4-[(2-HYDROXY-1-NAPHTHYL)AZO]-3-NITROBENZOATE", "inchikey": "KIHXVGLHHYYKOV-UHFFFAOYSA-N", "inchi": "InChI=1/C19H15N3O5/c1-2-27-19(24)13-7-9-15(16(11-13)22(25)26)20-21-18-14-6-4-3-5-12(14)8-10-17(18)23/h3-11,23H,2H2,1H3", "smiles": "O=C(OCC)C1=CC=C(N=NC2=C(O)C=CC=3C=CC=CC32)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3216654, "pref_name": "8-METHYLNONYL 2,2-DIMETHYLPROPANOATE", "inchikey": "KGKQNDQDVZQTAG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O2/c1-13(2)11-9-7-6-8-10-12-17-14(16)15(3,4)5/h13H,6-12H2,1-5H3", "smiles": "O=C(OCCCCCCCC(C)C)C(C)(C)C"}, {"compound_id": 3437849, "pref_name": "1-(4-BROMOPHENYL)-4-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)PHTHALAZINE", "inchikey": "NLQJYMXXVFETSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23BrN4O/c1-31-21-12-10-20(11-13-21)29-14-16-30(17-15-29)25-23-5-3-2-4-22(23)24(27-28-25)18-6-8-19(26)9-7-18/h2-13H,14-17H2,1H3", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3nnc(c4ccc(Br)cc4)c5ccccc35"}, {"compound_id": 2323862, "pref_name": "BEROTRALSTAT HYDROCHLORIDE", "inchikey": "XFZLBLTUANGZBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26F4N6O.2ClH/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36;;/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41);2*1H", "smiles": "Cl.Cl.N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1"}, {"compound_id": 3238320, "pref_name": "DIOCTYL BUTANEDIOATE", "inchikey": "KWABLUYIOFEZOY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h3-18H2,1-2H3", "smiles": "O=C(OCCCCCCCC)CCC(=O)OCCCCCCCC"}, {"compound_id": 3248051, "pref_name": "N,N,N,N',N'-PENTAMETHYL-N'-[3-[(TETRAMETHYLNONYL)OXY]PROPYL]-N,N'-TRIMETHYLENEDIAMMONIUM DICHLORIDE", "inchikey": "NJSRSUHUORSOMG-UHFFFAOYSA-L", "inchi": "InChI=1/C24H54N2O.2ClH/c1-11-12-13-14-15-18-23(2,3)24(4,5)27-22-17-21-26(9,10)20-16-19-25(6,7)8;;/h11-22H2,1-10H3;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].O(CCC[N+](C)(C)CCC[N+](C)(C)C)C(C)(C)C(C)(C)CCCCCCC"}, {"compound_id": 3233193, "pref_name": "1-(4-CHLOROPHENYL)-4,4-DIMETHYL-3-[(1H-1,2,4-TRIAZOL-1-YL)METHYL]PENTAN-3-YL DIHYDROGEN PHOSPHATE", "inchikey": "NMJXDYGJGLTLDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN3O4P/c1-15(2,3)16(24-25(21,22)23,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12H,8-10H2,1-3H3,(H2,21,22,23)", "smiles": "CC(C)(C)C(CCC1=CC=C(Cl)C=C1)(CN1C=NC=N1)OP(O)(O)=O"}, {"compound_id": 3239248, "pref_name": "PEROXIDE, BIS(4-CHLOROBENZOYL)", "inchikey": "OXYKVVLTXXXVRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2O4/c15-11-5-1-9(2-6-11)13(17)19-20-14(18)10-3-7-12(16)8-4-10/h1-8H", "smiles": "Clc1ccc(cc1)C(=O)OOC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3262268, "pref_name": "ETHYL N-((2-(2,4-DIISOPROPYLBENZENESULPHONYLAMINO))BENZOYL)ANTHRANILATE", "inchikey": "LUNSKFZNTJWHMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32N2O5S/c1-6-35-28(32)22-12-8-9-13-24(22)29-27(31)21-11-7-10-14-25(21)30-36(33,34)26-16-15-20(18(2)3)17-23(26)19(4)5/h7-19,30H,6H2,1-5H3,(H,29,31)", "smiles": "CCOC(=O)c1ccccc1NC(=O)c1c(NS(=O)(=O)c2c(cc(cc2)C(C)C)C(C)C)cccc1"}, {"compound_id": 3429769, "pref_name": "(1S,2R,5S)-5-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL)-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE", "inchikey": "CNKRZILQBKJWDS-WMFXKJRFSA-N", "inchi": "InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1", "smiles": "N[C@H]1C[C@H](CC[C@@H]1c2cc(F)c(F)cc2F)N3CCn4c(C3)nnc4C(F)(F)F"}, {"compound_id": 3201426, "pref_name": "TRIFENMORPH", "inchikey": "ZJMLMBICUVVJDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23NO/c1-4-10-20(11-5-1)23(21-12-6-2-7-13-21,22-14-8-3-9-15-22)24-16-18-25-19-17-24/h1-15H,16-19H2", "smiles": "C1CN(CCO1)C(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3198961, "pref_name": "PHENYLACETYL CHLORIDE", "inchikey": "VMZCDNSFRSVYKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7ClO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "O=C(Cl)CC=1C=CC=CC1"}, {"compound_id": 3217949, "pref_name": "DINOFENATE", "inchikey": "HEJVROKEIMJTIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O11/c1-3-9(2)12-6-11(19(25)26)8-14(21(29)30)16(12)32-17(22)31-15-5-4-10(18(23)24)7-13(15)20(27)28/h4-9H,3H2,1-2H3", "smiles": "CCC(C)c1cc(cc(c1OC(=O)Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3199017, "pref_name": "(1A,3A,6A)-A,A,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPTANE-3-METHANOL", "inchikey": "HSMACHQZLSQBIN-KHQFGBGNSA-N", "inchi": "InChI=1/C10H18O2/c1-9(2,11)7-4-5-10(3)8(6-7)12-10/h7-8,11H,4-6H2,1-3H3", "smiles": "CC(C)(O)[C@@H]1CC[C@@]2(C)O[C@H]2C1"}, {"compound_id": 3430518, "pref_name": "GENISTIN", "inchikey": "ZCOLJUOHXJRHDI-CMWLGVBASA-N", "inchi": "InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3228954, "pref_name": "BENZENEACETIC ACID, 2-PROPENYL ESTER", "inchikey": "ZCDYAMJXVAUTIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2", "smiles": "C=CCOC(=O)Cc1ccccc1"}, {"compound_id": 3192908, "pref_name": "5-CHLORO-1-METHYL-1H-INDOLE-2,3-DIONE", "inchikey": "NJOPQQPDPYWFFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3", "smiles": "CN1C(=O)C(=O)c2cc(Cl)ccc12"}, {"compound_id": 3246491, "pref_name": "CATECHOL-METHOXYCHLOR", "inchikey": "CFAVOGVJXCIQLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl3O3/c1-21-11-5-2-9(3-6-11)14(15(16,17)18)10-4-7-12(19)13(20)8-10/h2-8,14,19-20H,1H3", "smiles": "COc1ccc(cc1)C(c1ccc(c(c1)O)O)C(Cl)(Cl)Cl"}, {"compound_id": 3443094, "pref_name": "6-METHYL-2,4-BIS[(4-METHYLENE-5-OXO-2-(4-PHENYLPHENYL)TETRAHYDROFURAN-2-YL)METHYL]-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "HBRVZXNJEKSVGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H33N3O6/c1-26-22-39(48-36(26)45,33-18-14-31(15-19-33)29-10-6-4-7-11-29)24-42-35(44)28(3)41-43(38(42)47)25-40(23-27(2)37(46)49-40)34-20-16-32(17-21-34)30-12-8-5-9-13-30/h4-21H,1-2,22-25H2,3H3", "smiles": "CC1=NN(CC2(CC(=C)C(=O)O2)c3ccc(cc3)c4ccccc4)C(=O)N(CC5(CC(=C)C(=O)O5)c6ccc(cc6)c7ccccc7)C1=O"}, {"compound_id": 3445566, "pref_name": "3,4-DICHLORO-N-PHENETHYL-THIOBENZAMIDE", "inchikey": "LIMVBGBQPQPSDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2NS/c16-13-7-6-12(10-14(13)17)15(19)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,19)", "smiles": "Clc1ccc(cc1Cl)C(=S)NCCc2ccccc2"}, {"compound_id": 3250909, "pref_name": "2,4,6-TRIMETHYLANILINE", "inchikey": "KWVPRPSXBZNOHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3", "smiles": "Cc1cc(C)c(N)c(C)c1"}, {"compound_id": 3224398, "pref_name": "ROLICYCLIDINE", "inchikey": "FYOWWXMGDATDQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2", "smiles": "c1ccc(C2(N3CCCC3)CCCCC2)cc1"}, {"compound_id": 3232269, "pref_name": "2,3,3-TRICHLOROACRYLIC ACID", "inchikey": "WMUBNWIGNSIRDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl3O2/c4-1(2(5)6)3(7)8/h(H,7,8)", "smiles": "[O-]C(=O)C(=C(Cl)Cl)Cl"}, {"compound_id": 3204835, "pref_name": "(6-CHLORO-3-NITRO-2-PYRIDYL) (2-CHLOROPHENYL) KETONE", "inchikey": "BWMAKFKFMNSLGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2N2O3/c13-8-4-2-1-3-7(8)12(17)11-9(16(18)19)5-6-10(14)15-11/h1-6H", "smiles": "[O-][N+](=O)c1ccc(Cl)nc1C(=O)c1c(Cl)cccc1"}, {"compound_id": 3217997, "pref_name": "ETHANONE, 1,1'-[1,1'-BIPHENYL]-4,4'-DIYLBIS[2-BROMO-", "inchikey": "RTSLQVZQORGDQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Br2O2/c17-9-15(19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(20)10-18/h1-8H,9-10H2", "smiles": "BrCC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)CBr"}, {"compound_id": 3198334, "pref_name": "16A,17-EPOXY-11A-HYDROXYPREGN-4-ENE-3,20-DIONE", "inchikey": "XPOFTPYDSZJRKX-VOVZHTNUSA-N", "inchi": "InChI=1/C21H28O4/c1-11(22)21-17(25-21)9-15-14-5-4-12-8-13(23)6-7-19(12,2)18(14)16(24)10-20(15,21)3/h8,14-18,24H,4-7,9-10H2,1-3H3", "smiles": "O=C1C=C2CCC3C4CC5OC5(C(=O)C)C4(C)CC(O)C3C2(C)CC1"}, {"compound_id": 3215035, "pref_name": "ETHYL 2,6-DIMETHYL-4-MORPHOLINEPROPIONATE", "inchikey": "PQHKGZQMAHHJTD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21NO3/c1-4-14-11(13)5-6-12-7-9(2)15-10(3)8-12/h9-10H,4-8H2,1-3H3", "smiles": "O=C(OCC)CCN1CC(OC(C)C1)C"}, {"compound_id": 3214968, "pref_name": "2,3-QUINOXALINEDIAMINE, 6-CHLORO-N,N'-DIPHENYL-", "inchikey": "FAWDYLYVVKBRJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN4/c21-14-11-12-17-18(13-14)25-20(23-16-9-5-2-6-10-16)19(24-17)22-15-7-3-1-4-8-15/h1-13H,(H,22,24)(H,23,25)", "smiles": "Clc1ccc2nc(Nc3ccccc3)c(Nc3ccccc3)nc2c1"}, {"compound_id": 3252697, "pref_name": "ACETAMIDE, N-[5-[(2-HYDROXYETHYL)SULFONYL]-2,4-DIMETHOXYPHENYL]-", "inchikey": "ATBMYJLQRLENFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO6S/c1-8(15)13-9-6-12(20(16,17)5-4-14)11(19-3)7-10(9)18-2/h6-7,14H,4-5H2,1-3H3,(H,13,15)", "smiles": "COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)CCO"}, {"compound_id": 3201869, "pref_name": "VENTURICIDIN B, 3'-CARBAMATE", "inchikey": "HHQKNFDAEDTRJK-UHFFFAOYSA-N", "inchi": "InChI=1/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46,48H,10-12,14,18-22H2,1-9H3,(H2,42,47)", "smiles": "O=C(OC1CC(OC2C=CC(C)CC(C)C(OC(=O)CC3(O)OC(C(=CCCC2)C)C(=CC3)C)C(C)CC(C)C(O)C(C(=O)CC)C)OC(C)C1O)N"}, {"compound_id": 3255941, "pref_name": "3,6,10-TRIMETHYLUNDECA-3,5,9-TRIEN-2-ONE", "inchikey": "PRMAVUPVLGOONQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-11(2)7-6-8-12(3)9-10-13(4)14(5)15/h7,9-10H,6,8H2,1-5H3", "smiles": "O=C(C(=CC=C(C)CCC=C(C)C)C)C"}, {"compound_id": 2127976, "pref_name": "QUINIDINE", "inchikey": "LOUPRKONTZGTKE-LHHVKLHASA-N", "inchi": "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12"}, {"compound_id": 3260060, "pref_name": "N-(4-(AMINOCARBONYL)PHENYL)-4-METHOXY-3-NITROBENZAMIDE", "inchikey": "JXHSJUAPWJKPLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O5/c1-23-13-7-4-10(8-12(13)18(21)22)15(20)17-11-5-2-9(3-6-11)14(16)19/h2-8H,1H3,(H2,16,19)(H,17,20)", "smiles": "COc1ccc(cc1[N+]([O-])=O)C(=O)Nc1ccc(cc1)C(N)=O"}, {"compound_id": 3259678, "pref_name": "4-HYDROXY-M-ANISALDEHYDE, BROMO DERIVATIVE", "inchikey": "YDONHJQIDPMMJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO3/c1-12-8-6(11)3-2-5(4-10)7(8)9/h2-4,11H,1H3", "smiles": "COc1c(O)ccc(C=O)c1Br"}, {"compound_id": 3240755, "pref_name": "(METHYLTHIO)METHYL HEXANOATE", "inchikey": "NWSZEYNCLKNLMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2S/c1-3-4-5-6-8(9)10-7-11-2/h3-7H2,1-2H3", "smiles": "O=C(OCSC)CCCCC"}, {"compound_id": 3238746, "pref_name": "2-HEXYLDECYL LAURATE", "inchikey": "KMUBFTBPGVULKC-UHFFFAOYSA-N", "inchi": "InChI=1/C28H56O2/c1-4-7-10-13-15-16-17-19-22-25-28(29)30-26-27(23-20-12-9-6-3)24-21-18-14-11-8-5-2/h27H,4-26H2,1-3H3", "smiles": "O=C(OCC(CCCCCC)CCCCCCCC)CCCCCCCCCCC"}, {"compound_id": 3252350, "pref_name": "POLY(ACRYLAMIDE-CO-DIALLYLDIMETHYLAMMONIUM CHLORIDE-CO-POTASSIUM ACRYLATE)", "inchikey": "ZDBJKXYYEXFYQJ-UHFFFAOYSA-L", "inchi": "InChI=1S/C8H16N.C3H5NO.C3H4O2.ClH.K/c1-5-7-9(3,4)8-6-2;2*1-2-3(4)5;;/h5-6H,1-2,7-8H2,3-4H3;2H,1H2,(H2,4,5);2H,1H2,(H,4,5);1H;/q+1;;;;+1/p-2", "smiles": "Cl.[K+].[O-]C(=N)C=C.[O-]C(=O)C=C.C[N+](C)(CC=C)CC=C"}, {"compound_id": 3253680, "pref_name": "BUQUINERAN", "inchikey": "CPZHDDGPHQRMEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N5O3/c1-4-5-8-21-20(26)24-14-6-9-25(10-7-14)19-15-11-17(27-2)18(28-3)12-16(15)22-13-23-19/h11-14H,4-10H2,1-3H3,(H2,21,24,26)", "smiles": "CCCCNC(=O)NC1CCN(CC1)c2ncnc3cc(OC)c(OC)cc23"}, {"compound_id": 3441905, "pref_name": "2-TERT-BUTYL-1,4-BENZOQUINONE", "inchikey": "NCCTVAJNFXYWTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3", "smiles": "CC(C)(C)C1=CC(=O)C=CC1=O"}, {"compound_id": 2320672, "pref_name": "TARIBAVIRIN HYDROCHLORIDE", "inchikey": "PIGYMBULXKLTCJ-UHSSARMYSA-N", "inchi": "InChI=1S/C8H13N5O4.ClH/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8;/h2-5,8,14-16H,1H2,(H3,9,10);1H/t3-,4-,5-,8-;/m1./s1", "smiles": "Cl.N=C(N)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1"}, {"compound_id": 3229376, "pref_name": "ACETONE", "inchikey": "CSCPPACGZOOCGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O/c1-3(2)4/h1-2H3", "smiles": "CC(C)=O"}, {"compound_id": 3231060, "pref_name": "DISODIUM 2-[3-NITRO-4-[[4-(PHENYLAMINO)-3-SULPHONATOPHENYL]AMINO]BENZOYL]BENZOATE", "inchikey": "JEMWFVKGCZWBSV-UHFFFAOYSA-L", "inchi": "InChI=1/C26H19N3O8S.2Na/c30-25(19-8-4-5-9-20(19)26(31)32)16-10-12-21(23(14-16)29(33)34)28-18-11-13-22(24(15-18)38(35,36)37)27-17-6-2-1-3-7-17;;/h1-15,27-28H,(H,31,32)(H,35,36,37);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C=1C=CC=CC1C(=O)C2=CC=C(NC3=CC=C(NC=4C=CC=CC4)C(=C3)S(=O)(=O)[O-])C(=C2)[N+](=O)[O-]"}, {"compound_id": 3229596, "pref_name": "TETRAKIS[(PHOSPHONOOXY)METHYL]UREA", "inchikey": "VKUHDPIXVOOUAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H16N2O17P4/c8-5(6(1-21-25(9,10)11)2-22-26(12,13)14)7(3-23-27(15,16)17)4-24-28(18,19)20/h1-4H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)", "smiles": "OP(=O)(O)OCN(COP(=O)(O)O)C(=O)N(COP(=O)(O)O)COP(=O)(O)O"}, {"compound_id": 3449855, "pref_name": "(-)-(S)-1-(2-ACETYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "LDGAUKBWRBJHRG-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-12(14-8-4-3-5-9-14)18-17(21)19-16-11-7-6-10-15(16)13(2)20/h3-12H,1-2H3,(H2,18,19,21)/t12-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccccc1C(=O)C)c2ccccc2"}, {"compound_id": 3253904, "pref_name": "4-HYDROXYCHALCONE, 4-HYDROXY-GLUCURONIDE", "inchikey": "NFTLYQZAAUCPAS-BDOXZWLLSA-N", "inchi": "InChI=1S/C21H20O8/c22-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h1-11,16-19,21,23-25H,(H,26,27)/b11-8+/t16-,17-,18+,19-,21+/m0/s1", "smiles": "c1ccc(cc1)C(=O)/C=C/c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2126696, "pref_name": "FENRETINIDE", "inchikey": "AKJHMTWEGVYYSE-FXILSDISSA-N", "inchi": "InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1"}, {"compound_id": 3440897, "pref_name": "2-(BENZYLAMINO)-7-METHYL-7,8-DIHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "ICCAFFRYECKWCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O/c1-11-7-14-13(15(20)8-11)10-18-16(19-14)17-9-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H,17,18,19)", "smiles": "CC1CC(=O)c2cnc(NCc3ccccc3)nc2C1"}, {"compound_id": 3239373, "pref_name": "POLYOXYETHYLENE DIOLEATE", "inchikey": "NKSOSPOXQKNIKJ-XPWSMXQVSA-N", "inchi": "InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/b19-17+,20-18+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OCCOC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3458171, "pref_name": "3,5-DIAMINO-4-(4'-FLUOROPHENYLAZO)-1-(4'',6''-DIMETHYLPYRIMIDIN-2''-YL)PYRAZOLE", "inchikey": "QALVQTQDMFCYBD-QURGRASLSA-N", "inchi": "InChI=1S/C15H15FN8/c1-8-7-9(2)20-15(19-8)24-14(18)12(13(17)23-24)22-21-11-5-3-10(16)4-6-11/h3-7H,18H2,1-2H3,(H2,17,23)/b22-21+", "smiles": "Cc1cc(C)nc(n1)n2nc(N)c(N=Nc3ccc(F)cc3)c2N"}, {"compound_id": 3253093, "pref_name": "2,2-DICHLOROBUTANOIC ACID", "inchikey": "OBLYWUBMZGHQDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl2O2/c1-2-4(5,6)3(7)8/h2H2,1H3,(H,7,8)", "smiles": "CCC(Cl)(Cl)C(O)=O"}, {"compound_id": 3452536, "pref_name": "1,2-BIS-(2-METHYL-8-QUINOLYLOXYMETHYL)BENZENE", "inchikey": "CVFVLYTWFSCPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N2O2/c1-19-13-15-21-9-5-11-25(27(21)29-19)31-17-23-7-3-4-8-24(23)18-32-26-12-6-10-22-16-14-20(2)30-28(22)26/h3-16H,17-18H2,1-2H3", "smiles": "Cc1ccc2cccc(OCc3ccccc3COc4cccc5ccc(C)nc45)c2n1"}, {"compound_id": 3258031, "pref_name": "1-PIPERAZINEPROPANESULFONIC ACID, 4-(2-HYDROXYETHYL)-", "inchikey": "OWXMKDGYPWMGEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)", "smiles": "OCCN1CCN(CCCS(=O)(=O)O)CC1"}, {"compound_id": 2319659, "pref_name": "BEMOTRIZINOL", "inchikey": "XVAMCHGMPYWHNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3", "smiles": "CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1"}, {"compound_id": 3196480, "pref_name": "ALUMINIUM HYDROXIDE", "inchikey": "WNROFYMDJYEPJX-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3", "smiles": "O[Al](O)O"}, {"compound_id": 2319110, "pref_name": "LEVOBUNOLOL", "inchikey": "IXHBTMCLRNMKHZ-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1", "smiles": "CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O"}, {"compound_id": 3238402, "pref_name": "NICOTINIC ANHYDRIDE", "inchikey": "VPODXHOUBDCEHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O3/c15-11(9-3-1-5-13-7-9)17-12(16)10-4-2-6-14-8-10/h1-8H", "smiles": "O=C(OC(=O)c1cccnc1)c1cccnc1"}, {"compound_id": 3203949, "pref_name": "2H-NAPHTHO[1,2-D]TRIAZOLE-5-SULFONIC ACID, 2-[4-[2-[4-[(1-ACETYL-2-OXOPROPYL)AZO]-2-SULFOPHENYL]ETHENYL]-3-SULFOPHENYL]-", "inchikey": "RLAAWRVSLGRFJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H23N5O11S3/c1-16(35)28(17(2)36)31-30-20-11-9-18(25(13-20)46(37,38)39)7-8-19-10-12-21(14-26(19)47(40,41)42)34-32-24-15-27(48(43,44)45)22-5-3-4-6-23(22)29(24)33-34/h3-15,28H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)/b8-7+,31-30+", "smiles": "CC(=O)C(N=Nc1cc(c(/C=C/c2ccc(cc2S(=O)(=O)O)n2nc3cc(c4c(cccc4)c3n2)S(=O)(=O)O)cc1)S(=O)(=O)O)C(=O)C"}, {"compound_id": 3231220, "pref_name": "5,6-EPOXYHEX-1-ENE", "inchikey": "MUUOUUYKIVSIAR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O/c1-2-3-4-6-5-7-6/h2,6H,1,3-5H2", "smiles": "O1CC1CCC=C"}, {"compound_id": 3434736, "pref_name": "3-(2,2-DIMETHYL-2H-CHROMEN-6-YL)PROPIONIC ACID METHYL ESTER", "inchikey": "KXYJCKHJQGEQJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4,6,8-10H,5,7H2,1-3H3", "smiles": "COC(=O)CCc1ccc2OC(C)(C)C=Cc2c1"}, {"compound_id": 3248346, "pref_name": "4-DECENEDIOIC ACID", "inchikey": "CXGDCGIPEJKSCK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1,3H,2,4-8H2,(H,11,12)(H,13,14)", "smiles": "O=C(O)CCC=CCCCCC(=O)O"}, {"compound_id": 3259560, "pref_name": "3-[2-HYDROXY-3-(TETRADECYLOXY)PROPOXY]PROPANOL", "inchikey": "IDJQJUSXRGFMSH-UHFFFAOYSA-N", "inchi": "InChI=1/C20H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-18-20(22)19-24-17-14-15-21/h20-22H,2-19H2,1H3", "smiles": "OCCCOCC(O)COCCCCCCCCCCCCCC"}, {"compound_id": 3209281, "pref_name": "S-(-)-SALSOLINOL", "inchikey": "IBRKLUSXDYATLG-LURJTMIESA-N", "inchi": "InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1", "smiles": "C[C@H]1C2=CC(=C(C=C2CCN1)O)O"}, {"compound_id": 3443197, "pref_name": "3-AMINOETHYL-2-ETHYL-1H-PYRROLO[3,2-C]PYRIDINE", "inchikey": "MQLGWXQXEYRQPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3/c1-2-10-8(3-5-12)9-7-13-6-4-11(9)14-10/h4,6-7,14H,2-3,5,12H2,1H3", "smiles": "CCc1[nH]c2ccncc2c1CCN"}, {"compound_id": 3239683, "pref_name": "2-CHLORO-6-METHYLNICOTINIC ACID", "inchikey": "ACQXHCHKMFYDPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)", "smiles": "Cc1nc(Cl)c(cc1)C(=O)[O-]"}, {"compound_id": 3260045, "pref_name": "ZINC DISTEARATE", "inchikey": "XOOUIPVCVHRTMJ-UHFFFAOYSA-L", "inchi": "InChI=1S/2C18H36O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Zn++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O"}, {"compound_id": 3232884, "pref_name": "DISODIUM [(9,10-DIHYDRO-9,10-DIOXOANTHRACENE-1,4-DIYL)DIIMINO]BIS(1,2,3,4-TETRAHYDRONAPHTHALENESULPHONATE)", "inchikey": "MPQDOGNZLSZTCU-UHFFFAOYSA-L", "inchi": "InChI=1/C34H30N2O8S2.2Na/c37-31-23-13-3-4-14-24(23)32(38)30-28(36-34(46(42,43)44)20-8-12-22-10-2-6-16-26(22)34)18-17-27(29(30)31)35-33(45(39,40)41)19-7-11-21-9-1-5-15-25(21)33;;/h1-6,9-10,13-18,35-36H,7-8,11-12,19-20H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4(C=5C=CC=CC5CCC4)S(=O)(=O)[O-])C13)NC6(C=7C=CC=CC7CCC6)S(=O)(=O)[O-]"}, {"compound_id": 3426967, "pref_name": "5-[(6,6-DIMETHYL-HEPT-4-YNYL)-METHYL-AMINO]-3,4-DIHYDRO-1H-QUINOLIN-2-ONE ", "inchikey": "BAHMRGBDCOVTHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2O/c1-19(2,3)13-6-5-7-14-21(4)17-10-8-9-16-15(17)11-12-18(22)20-16/h8-10H,5,7,11-12,14H2,1-4H3,(H,20,22)", "smiles": "CN(CCCC#CC(C)(C)C)c1cccc2NC(=O)CCc12"}, {"compound_id": 3220816, "pref_name": "LEAD CHROMATE MOLYBDATE SULFATE RED", "inchikey": "YXGRUQPALKRXIZ-UHFFFAOYSA-L", "inchi": "InChI=1S/Cr.Mo.H2O4S.8O.3Pb.6H/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;/h;;(H2,1,2,3,4);;;;;;;;;;;;;;;;;/q;;;;;;;4*-1;3*+2;;;;;;/p-2", "smiles": "[PbH2++].[PbH2++].[PbH2++].[O-]S([O-])(=O)=O.[O-][Cr]([O-])(=O)=O.[O-][Mo]([O-])(=O)=O"}, {"compound_id": 3219640, "pref_name": "2-(4,6-DIAMINO-M-TOLYLAZO)-4,6-DINITROPHENOL", "inchikey": "ZQOQTVZVXAHHAW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12N6O5/c1-6-2-10(9(15)5-8(6)14)16-17-11-3-7(18(21)22)4-12(13(11)20)19(23)24/h2-5,20H,14-15H2,1H3", "smiles": "O=[N+]([O-])C1=CC(N=NC=2C=C(C(N)=CC2N)C)=C(O)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3248682, "pref_name": "SORBITAN, MONO(12-HYDROXYOCTADECANOATE)", "inchikey": "XQAQXKMCCIJQGO-JVKPGNLISA-N", "inchi": "InChI=1S/C24H46O7/c1-2-3-4-11-14-19(26)15-12-9-7-5-6-8-10-13-16-22(28)31-21(17-25)24-23(29)20(27)18-30-24/h19-21,23-27,29H,2-18H2,1H3/t19-,20-,21+,23+,24+/m0/s1", "smiles": "CCCCCCC(O)CCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O"}, {"compound_id": 3215375, "pref_name": "2,2'-(OCTANE-1,8-DIYLBIS(THIO))BISETHANOL", "inchikey": "RFWDYENQLCEITI-UHFFFAOYSA-N", "inchi": 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"smiles": "COc1ccc(cc1)\\C(=N\\O)\\c2ccnc(Nc3ccc(cc3)C#N)n2"}, {"compound_id": 3242187, "pref_name": "DIBROMOIODOMETHANE", "inchikey": "SZVSEQHMMFKGEI-UHFFFAOYSA-N", "inchi": "InChI=1S/CHBr2I/c2-1(3)4/h1H", "smiles": "BrC(Br)I"}, {"compound_id": 3204948, "pref_name": "2-BENZYL-4-PHENYL-1,3-DIOXOLANE", "inchikey": "WIAZXGHBTOASSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16O2/c1-3-7-13(8-4-1)11-16-17-12-15(18-16)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2", "smiles": "O1CC(OC1CC=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3440330, "pref_name": "(E)-METHYL 2-(2-((3-(1-ACETYL-5-(4-ETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "ROJPXOKXLSIBMR-VFCFBJKWSA-N", "inchi": "InChI=1S/C31H32N2O6/c1-5-38-25-15-13-22(14-16-25)30-18-29(32-33(30)21(2)34)23-10-8-11-26(17-23)39-19-24-9-6-7-12-27(24)28(20-36-3)31(35)37-4/h6-17,20,30H,5,18-19H2,1-4H3/b28-20+", "smiles": "CCOc1ccc(cc1)C2CC(=NN2C(=O)C)c3cccc(OCc4ccccc4\\C(=C/OC)\\C(=O)OC)c3"}, {"compound_id": 3428104, 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"N,N,N',N'-TETRABUTYL-1,6-HEXANEDIAMINE", "inchikey": "UPPIBFVZIFKMFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H48N2/c1-5-9-17-23(18-10-6-2)21-15-13-14-16-22-24(19-11-7-3)20-12-8-4/h5-22H2,1-4H3", "smiles": "CCCCN(CCCC)CCCCCCN(CCCC)CCCC"}, {"compound_id": 2322014, "pref_name": "CORT 108297", "inchikey": "SLKURXRZHJOZOD-RUZDIDTESA-N", "inchi": "InChI=1S/C26H25F4N3O3S/c1-2-36-17-25-14-18-15-31-33(22-7-5-21(27)6-8-22)24(18)13-20(25)11-12-32(16-25)37(34,35)23-9-3-19(4-10-23)26(28,29)30/h3-10,13,15H,2,11-12,14,16-17H2,1H3/t25-/m1/s1", "smiles": "CCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2"}, {"compound_id": 3451599, "pref_name": "N-(4-(2,6-DICHLOROQUINOLIN-3-YL)-6-(4-HYDROXYPHENYL)PYRIMIDIN-2-YL)-2-MORPHOLINOACETAMIDE", "inchikey": "ZFBNLNPUUNTCFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21Cl2N5O3/c26-17-3-6-20-16(11-17)12-19(24(27)28-20)22-13-21(15-1-4-18(33)5-2-15)29-25(30-22)31-23(34)14-32-7-9-35-10-8-32/h1-6,11-13,33H,7-10,14H2,(H,29,30,31,34)", "smiles": "Oc1ccc(cc1)c2cc(nc(NC(=O)CN3CCOCC3)n2)c4cc5cc(Cl)ccc5nc4Cl"}, {"compound_id": 3247086, "pref_name": "5-BUTYL BARBITURIC ACID", "inchikey": "HTKIZIQFMHVTRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O3/c1-2-3-4-5-6(11)9-8(13)10-7(5)12/h5H,2-4H2,1H3,(H2,9,10,11,12,13)", "smiles": "CCCCC1C(=O)NC(=O)NC1=O"}, {"compound_id": 3458510, "pref_name": "N'-BIS-[6-(4-ANTIPYRINEDIAZENYL)-7-HYDROXY-4-METHYL-2H-2-CHROMEN-2-YLIDENE]ETHYLENEDIAMINES", "inchikey": "SBADUWVUOBXURZ-GEIVVLCWSA-N", "inchi": "InChI=1S/C44H44N10O6/c1-25-23-37(59-41-33(25)17-19-35(55)39(41)47-49-53-29(5)27(3)43(57)51(53)31-13-9-7-10-14-31)45-21-22-46-38-24-26(2)34-18-20-36(56)40(42(34)60-38)48-50-54-30(6)28(4)44(58)52(54)32-15-11-8-12-16-32/h7-20,23-24,27-30,55-56H,21-22H2,1-6H3/b45-37-,46-38-,49-47+,50-48+", "smiles": "CC1C(C)C(=O)N(N1N=Nc2c(O)ccc3C(=C\\C(=N\\CC\\N=C\\4/Oc5c(N=NN6C(C)C(C)C(=O)N6c7ccccc7)c(O)ccc5C(=C4)C)\\Oc23)C)c8ccccc8"}, {"compound_id": 3456111, "pref_name": "4'-ETHYNYL-4-N-PROPYLBICYCLOORTHOBENZOATE", "inchikey": "HFUCNMPQEAYQDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O3/c1-3-9-15-10-17-16(18-11-15,19-12-15)14-7-5-13(4-2)6-8-14/h2,5-8H,3,9-12H2,1H3", "smiles": "CCCC12COC(OC1)(OC2)c3ccc(cc3)C#C"}, {"compound_id": 3433916, "pref_name": "REL-SQUAMOCIN", "inchikey": "DAEFUOXKPZLQMM-WGCJABNLSA-N", "inchi": "InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1", "smiles": "CCCCCC[C@H](O)CCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O"}, {"compound_id": 3200214, "pref_name": "PROPANOIC ACID, 3,3'-THIOBIS-, DITETRADECYL ESTER", "inchikey": "LVEOKSIILWWVEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H66O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-33(35)27-31-39-32-28-34(36)38-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCC"}, {"compound_id": 3212221, "pref_name": "3'-HYDROXYPROPIOPHENONE", "inchikey": "YXOGDBMOFMQLEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3", "smiles": "CCC(=O)c1cc(O)ccc1"}, {"compound_id": 3441185, "pref_name": "METHYL 4-HYDROXY-2-METHOXYBENZOATE", "inchikey": "KCWJRQPHPPKPBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5,10H,1-2H3", "smiles": "COC(=O)c1ccc(O)cc1OC"}, {"compound_id": 3234543, "pref_name": "METHYLDESORPHINE [INN:BAN:DCF]", "inchikey": "CUFWYVOFDYVCPM-GGNLRSJOSA-N", "inchi": "InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17-,18-/m0/s1", "smiles": "CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2CC=C4C)c35"}, {"compound_id": 3215253, "pref_name": "DIETHYL TRANS-CYCLOPENTANE-1,2-DICARBOXYLATE", "inchikey": "YLRALQSVMCXBSD-IUCAKERBSA-N", "inchi": "InChI=1/C11H18O4/c1-3-14-10(12)8-6-5-7-9(8)11(13)15-4-2/h8-9H,3-7H2,1-2H3", "smiles": "CCOC(=O)[C@H]1CCC[C@@H]1C(=O)OCC"}, {"compound_id": 3208943, "pref_name": "2,5-CYCLOHEXADIEN-1-ONE, 4-[[4-(PHENYLAMINO)PHENYL]IMINO]-", "inchikey": "AXFULXCACQCXKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O/c21-18-12-10-17(11-13-18)20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H", "smiles": "O=C1C=CC(=Nc2ccc(Nc3ccccc3)cc2)C=C1"}, {"compound_id": 2321230, "pref_name": "DEFERITRIN", "inchikey": "OEUUFNIKLCFNLN-LLVKDONJSA-N", "inchi": "InChI=1S/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)7-3-2-6(13)4-8(7)14/h2-4,13-14H,5H2,1H3,(H,15,16)/t11-/m1/s1", "smiles": "C[C@]1(C(=O)O)CSC(c2ccc(O)cc2O)=N1"}, {"compound_id": 2127672, "pref_name": "PACRITINIB", "inchikey": "HWXVIOGONBBTBY-ONEGZZNKSA-N", "inchi": "InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+", "smiles": "C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2"}, {"compound_id": 3209129, "pref_name": "4,2':6',4''-TERPYRIDINE", "inchikey": "KUWORGFJPZWJPK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11N3/c1-2-14(12-4-8-16-9-5-12)18-15(3-1)13-6-10-17-11-7-13/h1-11H", "smiles": "N=1C=CC(=CC1)C2=NC(=CC=C2)C3=CC=NC=C3"}, {"compound_id": 3255200, "pref_name": "CHOLEST-5-EN-3\u00df-YL P-BUTOXYBENZOATE", "inchikey": "GFMITXRJKIEHCN-IJJDISMQSA-N", "inchi": "InChI=1/C38H58O3/c1-7-8-24-40-30-15-12-28(13-16-30)36(39)41-31-20-22-37(5)29(25-31)14-17-32-34-19-18-33(27(4)11-9-10-26(2)3)38(34,6)23-21-35(32)37/h12-16,26-27,31-35H,7-11,17-25H2,1-6H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C5=CC=C(OCCCC)C=C5"}, {"compound_id": 3205129, "pref_name": "DIETHYL PERFLUOROADIPATE", "inchikey": "UBMQHNSEGKYMTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10F8O4/c1-3-21-5(19)7(11,12)9(15,16)10(17,18)8(13,14)6(20)22-4-2/h3-4H2,1-2H3", "smiles": "C(OC(C(C(C(C(C(OCC)=O)(F)F)(F)F)(F)F)(F)F)=O)C"}, {"compound_id": 3449075, "pref_name": "2-(4-CHLORO-2-NITROBENZOYL)-5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE", "inchikey": "BNXBJLDRIRDDHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNO5/c1-15(2)6-11(18)13(12(19)7-15)14(20)9-4-3-8(16)5-10(9)17(21)22/h3-5,13H,6-7H2,1-2H3", "smiles": "CC1(C)CC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C1"}, {"compound_id": 3215388, "pref_name": "N-(3-(DIMETHYLAMINO)PROPYL)BENZAMIDE", "inchikey": "UKXSMVIDPJCDAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O/c1-14(2)10-6-9-13-12(15)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,13,15)", "smiles": "CN(C)CCCNC(=O)c1ccccc1"}, {"compound_id": 3430797, "pref_name": "5-METHYL-2-PHENYLBENZO[D]OXAZOLE ", "inchikey": "RDBLNMQDEWOUIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO/c1-10-7-8-13-12(9-10)15-14(16-13)11-5-3-2-4-6-11/h2-9H,1H3", "smiles": "Cc1ccc2oc(nc2c1)c3ccccc3"}, {"compound_id": 3259314, "pref_name": "3-NITROPYRIDIN-2-YLAMINE", "inchikey": "BPYHGTCRXDWOIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7)", "smiles": "Nc1ncccc1[N+](=O)[O-]"}, {"compound_id": 3208757, "pref_name": "SODIUM N-(2-HYDROXYETHYL)-N-[2-[(1-OXOTETRADECYL)AMINO]ETHYL]GLYCINATE", "inchikey": "IDXHDUOOTUFFOX-UHFFFAOYSA-M", "inchi": "InChI=1/C20H40N2O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(24)21-14-15-22(16-17-23)18-20(25)26;/h23H,2-18H2,1H3,(H,21,24)(H,25,26);/q;+1/p-1", "smiles": "[Na+].O=C([O-])CN(CCO)CCNC(=O)CCCCCCCCCCCCC"}, {"compound_id": 3224545, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[[(8R,9S,13S,14S)-13-METHYL-17-OXO-7,8,9,11,12,14,15,16-OCTAHYDRO-6H-CYCLOPENTA[A]PHENANTHREN-3-YL]OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "FJAZVHYPASAQKM-AYGAEXAVSA-N", "inchi": "InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23?,24+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3213622, "pref_name": "2-NAPHTHYL CAPRYLATE", "inchikey": "CXVZBUOSDMLXNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O2/c1-2-3-4-5-6-11-18(19)20-17-13-12-15-9-7-8-10-16(15)14-17/h7-10,12-14H,2-6,11H2,1H3", "smiles": "CCCCCCCC(=O)Oc1cc2ccccc2cc1"}, {"compound_id": 3428896, "pref_name": "(E)-N'-(3-FLUOROBENZYLIDENE)ISONICOTINOHYDRAZIDE ", "inchikey": "IRBHNKPBXBJIAJ-CXUHLZMHSA-N", "inchi": "InChI=1S/C13H10FN3O/c14-12-3-1-2-10(8-12)9-16-17-13(18)11-4-6-15-7-5-11/h1-9H,(H,17,18)/b16-9+", "smiles": "Fc1cccc(\\C=N\\NC(=O)c2ccncc2)c1"}, {"compound_id": 3445695, "pref_name": "2-(1,3-BENZOTHIAZOL-2-YLSULFANYL)-N'-(4-PHENOXYBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "HWIVPWRHGXHSOT-OEAKJJBVSA-N", "inchi": "InChI=1S/C22H17N3O2S2/c26-21(15-28-22-24-19-8-4-5-9-20(19)29-22)25-23-14-16-10-12-18(13-11-16)27-17-6-2-1-3-7-17/h1-14H,15H2,(H,25,26)/b23-14+", "smiles": "O=C(CSc1nc2ccccc2s1)N\\N=C\\c3ccc(Oc4ccccc4)cc3"}, {"compound_id": 2321392, "pref_name": "TILARGININE ACETATE", "inchikey": "IKPNWIGTWUZCKM-JEDNCBNOSA-N", "inchi": "InChI=1S/C7H16N4O2.C2H4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13;1-2(3)4/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11);1H3,(H,3,4)/t5-;/m0./s1", "smiles": "CC(=O)O.CNC(=N)NCCC[C@H](N)C(=O)O"}, {"compound_id": 3234022, "pref_name": "EPIDERMIN", "inchikey": "VCLSKLURHNPGLB-YFAGUMSGSA-N", "inchi": "InChI=1S/C98H141N25O23S4/c1-9-51(4)77(102)96(144)107-54(7)81(129)117-70-48-149-49-71(120-97(145)78(52(5)10-2)121-89(137)65(40-57-25-16-13-17-26-57)113-85(133)62(112-92(70)140)28-19-21-35-100)94(142)122-79-55(8)150-50-72(109-76(127)44-105-95(143)73-29-22-37-123(73)98(79)146)90(138)106-53(6)80(128)111-61(27-18-20-34-99)84(132)110-60(11-3)82(130)104-43-75(126)108-68-47-148-46-67-83(131)103-36-38-147-45-69(93(141)115-64(87(135)118-67)41-58-30-32-59(124)33-31-58)119-88(136)66(42-74(101)125)116-86(134)63(114-91(68)139)39-56-23-14-12-15-24-56/h12-17,23-26,30-33,36,51-55,61-73,77-79,124H,9-11,18-22,27-29,34-35,37-50,99-100,102H2,1-8H3,(H2,101,125)(H,104,130)(H,105,143)(H,106,138)(H,107,144)(H,108,126)(H,109,127)(H,111,128)(H,112,140)(H,113,133)(H,114,139)(H,115,141)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,145)(H,121,137)(H,122,142)/b103-36?,110-60+", "smiles": "CCC(C)C(N)C(=O)NC(C)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCN)NC1=O)C(C)CC)C(=O)NC3C(C)SCC(NC(=O)CNC(=O)C4CCCN4C3=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(=CC)/C(=O)NCC(=O)NC5CSCC6NC(=O)C(Cc7ccc(O)cc7)NC(=O)C(CSC=C/NC6=O)NC(=O)C(CC(N)=O)NC(=O)C(Cc8ccccc8)NC5=O"}, {"compound_id": 3435270, "pref_name": "5-METHYL-3-(NAPHTHALEN-2-YLDISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "GNWVOBZXCYGAIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3S2/c1-9-14-13(16-15-9)18-17-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H,14,15,16)", "smiles": "Cc1nc(SSc2ccc3ccccc3c2)n[nH]1"}, {"compound_id": 3258389, "pref_name": "1-(2-(2-(TRIFLUOROMETHYL)PHENYL)ETHYL)PIPERAZINE DIHYDROCHLORIDE", "inchikey": "KOWGROODDFYKRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17F3N2/c14-13(15,16)12-4-2-1-3-11(12)5-8-18-9-6-17-7-10-18/h1-4,17H,5-10H2", "smiles": "Cl.Cl.FC(F)(F)c1c(CCN2CCNCC2)cccc1"}, {"compound_id": 3256813, "pref_name": "DICHLOROMETHYL[3-(1,1,2,2-TETRAFLUOROETHOXY)PROPYL]SILANE", "inchikey": "XGVDMGOCVWAONZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10Cl2F4OSi/c7-5(8)14-3-1-2-13-6(11,12)4(9)10/h4-5H,1-3,14H2", "smiles": "FC(F)C(F)(F)OCCC[SiH2]C(Cl)Cl"}, {"compound_id": 3230653, "pref_name": "GRAYANOTOXANE-2,3,5,6,10,14,16-HEPTOL", "inchikey": "OIRQCTPPDJLTNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O7/c1-16(2)15(24)12(22)13-18(4,26)10-6-5-9-14(23)19(10,8-17(9,3)25)7-11(21)20(13,16)27/h9-15,21-27H,5-8H2,1-4H3", "smiles": "C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]([C@@H](C4(C)C)O)O)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O"}, {"compound_id": 2319793, "pref_name": "LACTOSE, ANHYDROUS", "inchikey": "GUBGYTABKSRVRQ-DCSYEGIMSA-N", "inchi": "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1", "smiles": "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3261115, "pref_name": "OXALYL BROMIDE", "inchikey": "JAZLVNXWYDFQFE-UHFFFAOYSA-N", "inchi": 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2-[[2-(PHENYLMETHYLENE)HEPTYLIDENE]AMINO]BENZOATE", "inchikey": "UOPPNCPBLNRIMU-UHFFFAOYSA-N", "inchi": "InChI=1/C28H29NO2/c1-2-3-6-17-25(20-23-13-7-4-8-14-23)21-29-27-19-12-11-18-26(27)28(30)31-22-24-15-9-5-10-16-24/h4-5,7-16,18-21H,2-3,6,17,22H2,1H3", "smiles": "O=C(OCC=1C=CC=CC1)C=2C=CC=CC2N=CC(=CC=3C=CC=CC3)CCCCC"}, {"compound_id": 3448356, "pref_name": "8-MESITYL-9-OXO-2,4,5,9-TETRAHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]THIADIAZEPIN-7-YL PIVALATE", "inchikey": "DBHJCMHUVBSUCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O3S/c1-13-11-14(2)16(15(3)12-13)17-18(24)22-7-9-27-10-8-23(22)19(17)26-20(25)21(4,5)6/h11-12H,7-10H2,1-6H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)N3CCSCCN3C2=O)c(C)c1"}, {"compound_id": 3213536, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 3 EO", "inchikey": "DLVFIXBCACUACC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-32-21-23-34-24-22-33-20-18-28(31)35-26-27(30)25-29/h27,29-30H,2-26H2,1H3", "smiles": 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"inchi": "InChI=1S/C40H69NO12.C4H4O4/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29;5-3(6)1-2-4(7)8/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-;/m1./s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3220029, "pref_name": "RILOPIROX", "inchikey": "UDYUIWXQUBNDHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClNO4/c1-13-10-15(21(23)19(22)11-13)12-24-16-6-8-18(9-7-16)25-17-4-2-14(20)3-5-17/h2-11,23H,12H2,1H3", "smiles": "CC1=CC(=O)N(O)C(=C1)COc2ccc(Oc3ccc(Cl)cc3)cc2"}, {"compound_id": 3442899, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-ETHOXY-4,1-PHENYLENE)BIS(2-(BIS(2-CHLOROETHYL)AMINO)ACETATE)", "inchikey": "ASCGCVVOTLWCMF-NXZHAISVSA-N", "inchi": "InChI=1S/C35H42Cl4N2O8/c1-3-46-32-21-26(7-11-30(32)48-34(44)24-40(17-13-36)18-14-37)5-9-28(42)23-29(43)10-6-27-8-12-31(33(22-27)47-4-2)49-35(45)25-41(19-15-38)20-16-39/h5-12,21-22H,3-4,13-20,23-25H2,1-2H3/b9-5+,10-6+", "smiles": "CCOc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CN(CCCl)CCCl)c(OCC)c2)ccc1OC(=O)CN(CCCl)CCCl"}, {"compound_id": 3256638, "pref_name": "3,4,7A,9,10,10A-HEXAHYDRO-9-HYDROXY-5-METHOXY-1H,12H-FURO[3',2':4,5]FURO[2,3-H]PYRANO[3,4-C][1]BENZOPYRAN-1,12-DIONE", "inchikey": "PHYKMMVEUJESOM-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14O8/c1-21-8-5-9-12(7-4-10(18)24-17(7)23-9)14-11(8)6-2-3-22-15(19)13(6)16(20)25-14/h5,7,10,17-18H,2-4H2,1H3", "smiles": "O=C1OC2=C(C(OC)=CC=3OC4OC(O)CC4C32)C5=C1C(=O)OCC5"}, {"compound_id": 2320869, "pref_name": "FIBOFLAPON SODIUM", "inchikey": "NOJNFULGOQGBKB-UHFFFAOYSA-M", "inchi": "InChI=1S/C38H43N3O4S.Na/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43;/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43);/q;+1/p-1", "smiles": "CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)[O-])c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1.[Na+]"}, {"compound_id": 3252380, "pref_name": "(ISOBUTYL)QUINOLINE", "inchikey": "ZFIHCQGXRHANID-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-10(2)9-11-7-8-14-13-6-4-3-5-12(11)13/h3-8,10H,9H2,1-2H3", "smiles": "CC(C)Cc1ccnc2ccccc12"}, {"compound_id": 3222228, "pref_name": "PRECHRYSOPHANOL", "inchikey": "FMMRCPMGCDHFFU-LDGXTIHJNA-N", "inchi": "InChI=1S/C15H16O3/c1-8-4-10-6-9-2-3-11(16)7-12(9)15(18)14(10)13(17)5-8/h4-6,11,16-18H,2-3,7H2,1H3/t11-/m1/s1", "smiles": "Cc1cc2cc3CC[C@H](Cc3c(c2c(c1)O)O)O"}, {"compound_id": 3448764, "pref_name": "N-(4-CHLOROPHENYL)-4-(2,6-DICHLOROPHENYL)-N-METHYLTHIAZOL-2-AMINE", "inchikey": "LDOZTTQWVBSWQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl3N2S/c1-21(11-7-5-10(17)6-8-11)16-20-14(9-22-16)15-12(18)3-2-4-13(15)19/h2-9H,1H3", "smiles": "CN(c1ccc(Cl)cc1)c2nc(cs2)c3c(Cl)cccc3Cl"}, {"compound_id": 3195502, "pref_name": "S-(3-(TRIETHOXYSILYL)PROPYL)OCTANETHIOATE", "inchikey": "JPPLPDOXWBVPCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O4SSi/c1-5-9-10-11-12-14-17(18)22-15-13-16-23(19-6-2,20-7-3)21-8-4/h5-16H2,1-4H3", "smiles": "CCCCCCCC(=O)SCCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3225634, "pref_name": "IMILOXAN", "inchikey": "UXABARREKCJULM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2/c1-2-16-8-7-15-14(16)9-11-10-17-12-5-3-4-6-13(12)18-11/h3-8,11H,2,9-10H2,1H3", "smiles": "CCn1ccnc1CC2COc3ccccc3O2"}, {"compound_id": 3449630, "pref_name": "(S)-6-CHLORO-N2-(1-PHENYLETHYL)-N4-PROPYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "ZSQLEOZGSVEBCP-JTQLQIEISA-N", "inchi": "InChI=1S/C14H18ClN5/c1-3-9-16-13-18-12(15)19-14(20-13)17-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H2,16,17,18,19,20)/t10-/m0/s1", "smiles": "CCCNc1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1"}, {"compound_id": 3459469, "pref_name": "3-METHYL-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "UEISUQSKOHDXLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O3S2/c1-10-3-2-4-11(9-10)14(19)18-15(22)17-12-5-7-13(8-6-12)23(16,20)21/h2-9H,1H3,(H2,16,20,21)(H2,17,18,19,22)", "smiles": "Cc1cccc(c1)C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)N"}, {"compound_id": 3445651, "pref_name": "DANAZOL-PREGNENOLONE", "inchikey": "IOPIYTGVGLFVCI-JKAMCJCUSA-N", "inchi": "InChI=1S/C47H61NO6/c1-7-47(23-19-39-34-11-9-31-25-40-29(27-48-54-40)26-45(31,5)38(34)18-22-46(39,47)6)53-42(51)15-14-41(50)52-32-16-20-43(3)30(24-32)8-10-33-36-13-12-35(28(2)49)44(36,4)21-17-37(33)43/h1,8,25,27,32-39H,9-24,26H2,2-6H3/t32-,33-,34+,35+,36-,37-,38-,39-,43-,44+,45-,46-,47+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(=O)O[C@@]5(CC[C@H]6[C@@H]7CCC8=Cc9oncc9C[C@]8(C)[C@H]7CC[C@]56C)C#C"}, {"compound_id": 3196896, "pref_name": "METHYL PHENOTHIAZIN-10-YL KETONE", "inchikey": "DNVNQWUERFZASD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NOS/c1-10(16)15-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)15/h2-9H,1H3", "smiles": "CC(=O)N1c2ccccc2Sc2c1cccc2"}, {"compound_id": 3440952, "pref_name": "12-BENZYL-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]-TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "NWJWJKYJRZDDIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O/c1-19-11-16(15-9-5-6-10-17(15)24-19)23(18(22-19)21-13-20)12-14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,21,22)", "smiles": "CC12CC(N(Cc3ccccc3)\\C(=N\\C#N)\\N1)c4ccccc4O2"}, {"compound_id": 3223483, "pref_name": "1-CHLORO-2-NITRO-4-(TRIFLUOROMETHYL)BENZENE", "inchikey": "TZGFQIXRVUHDLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H", "smiles": "FC(F)(F)c1ccc(Cl)c(c1)N(=O)=O"}, {"compound_id": 3213606, "pref_name": "DIACETOXYDI-TERT-BUTOXYSILANE", "inchikey": "OPARTXXEFXPWJL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O6Si/c1-9(13)15-19(16-10(2)14,17-11(3,4)5)18-12(6,7)8/h1-8H3", "smiles": "O=C(O[Si](OC(=O)C)(OC(C)(C)C)OC(C)(C)C)C"}, {"compound_id": 3244136, "pref_name": "4-FLUOROACETOPHENONE", "inchikey": "ZDPAWHACYDRYIW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3", "smiles": "O=C(C1=CC=C(F)C=C1)C"}, {"compound_id": 3197064, "pref_name": "[(METHOXYCARBONYL)AMINO][(4-METHYLPHENYL)SULPHONYL]ACETIC ACID", "inchikey": "AFHMCCYRILDPQC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO6S/c1-7-3-5-8(6-4-7)19(16,17)9(10(13)14)12-11(15)18-2/h3-6,9H,1-2H3,(H,12,15)(H,13,14)", "smiles": "O=C(OC)NC(C(=O)O)S(=O)(=O)C1=CC=C(C=C1)C"}, {"compound_id": 3456052, "pref_name": "O-2-ISOPROPYL-5-METHYLPHENYL O,O-DIMETHYL PHOSPHOROTHIOATE", "inchikey": "RBHCNTDVBLSWGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19O3PS/c1-9(2)11-7-6-10(3)8-12(11)15-16(17,13-4)14-5/h6-9H,1-5H3", "smiles": "COP(=S)(OC)Oc1cc(C)ccc1C(C)C"}, {"compound_id": 3226467, "pref_name": "1,2,3,4,5,6,7,8-OCTAHYDROANTHRACENE", "inchikey": "LFAYMJXHGYUQNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h9-10H,1-8H2", "smiles": "C1CCc2cc3c(CCCC3)cc2C1"}, {"compound_id": 3258269, "pref_name": "HEPTENOIC ACID", "inchikey": "YURNCBVQZBJDAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+", "smiles": "CCCC/C=C/C(=O)O"}, {"compound_id": 3241560, "pref_name": "PENTYLPIPERIDINE", "inchikey": "LQWJONARYDIOSE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21N/c1-2-3-5-8-11-9-6-4-7-10-11/h2-10H2,1H3", "smiles": "N1(CCCCC)CCCCC1"}, {"compound_id": 3242098, "pref_name": "1H-INDOLE, 4,5,6,7-TETRAHYDRO-", "inchikey": "KQBVVLOYXDVATK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h5-6,9H,1-4H2", "smiles": "C1CCc2c(C1)[nH]cc2"}, {"compound_id": 3239902, "pref_name": "TRANS-(\u00b1)-2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPANECARBOXYLIC ACID", "inchikey": "XLOPRKKSAJMMEW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)", "smiles": "O=C(O)C1C(C=C(C)C)C1(C)C"}, {"compound_id": 3244346, "pref_name": "1 , 2 , 4 , 7 , 8-PENTABROMODIBENZO-P-DIOXIN", "inchikey": "BUTCDYWYGPQTPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br5O2/c13-4-2-8-9(3-5(4)14)19-12-10(17)6(15)1-7(16)11(12)18-8/h1-3H", "smiles": "Brc1cc2Oc3c(Br)cc(Br)c(Br)c3Oc2cc1Br"}, {"compound_id": 3439228, "pref_name": "7-(4-DIMETHYLAMINO-6-{4-[(4-HYDROXY-BENZYLIDENE)-AMINO]-PHENYLAMINO}-[1,3,5]TRIAZIN-2-YLOXY)-4-METHYLCHROMEN-2-ONE", "inchikey": "UJLUGNODWKACNO-MUFRIFMGSA-N", "inchi": "InChI=1S/C28H24N6O4/c1-17-14-25(36)38-24-15-22(12-13-23(17)24)37-28-32-26(31-27(33-28)34(2)3)30-20-8-6-19(7-9-20)29-16-18-4-10-21(35)11-5-18/h4-16,35H,1-3H3,(H,30,31,32,33)/b29-16+", "smiles": "CN(C)c1nc(Nc2ccc(cc2)\\N=C\\c3ccc(O)cc3)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n1"}, {"compound_id": 3459468, "pref_name": "2-METHYL-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "UAZPOOZIINZDKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O3S2/c1-10-4-2-3-5-13(10)14(19)18-15(22)17-11-6-8-12(9-7-11)23(16,20)21/h2-9H,1H3,(H2,16,20,21)(H2,17,18,19,22)", "smiles": "Cc1ccccc1C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)N"}, {"compound_id": 2318574, "pref_name": "PYRVINIUM", "inchikey": "QMHSXPLYMTVAMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1", "smiles": "Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1"}, {"compound_id": 3223429, "pref_name": "3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1-ONE", "inchikey": "VGEREEWJJVICBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2", "smiles": "Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1"}, {"compound_id": 3238719, "pref_name": "CARBAMIC ACID, HYDROXYMETHYL-, ETHYL ESTER", "inchikey": "LTXYFELJDAARCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO3/c1-2-8-4(7)5-3-6/h6H,2-3H2,1H3,(H,5,7)", "smiles": "CCOC(=O)NCO"}, {"compound_id": 2321918, "pref_name": "PERBORIC ACID", "inchikey": "PNIJRIIGBGFYHF-UHFFFAOYSA-N", "inchi": "InChI=1S/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2", "smiles": "O[B-]1(O)OO[B-](O)(O)OO1"}, {"compound_id": 3233204, "pref_name": "SODIUM OLEYL SULFATE", "inchikey": "MWZFQMUXPSUDJQ-KVVVOXFISA-M", "inchi": "InChI=1S/C18H36O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);/q;+1/p-1/b10-9-;", "smiles": "[Na+].CCCCCCCCC=C/CCCCCCCCOS(=O)(=O)[O-]"}, {"compound_id": 3442233, "pref_name": "6-METHYL-N-PHENYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "QCVKVZFJMSQTPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3/c1-12-10-16(13-6-5-7-14(11-13)18(19,20)21)17(24-23-12)22-15-8-3-2-4-9-15/h2-11H,1H3,(H,22,24)", "smiles": "Cc1cc(c(Nc2ccccc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3218112, "pref_name": "HEXYL ISOOCTADECANOATE", "inchikey": "FPMPNVIMFPEKRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O2/c1-4-5-6-19-22-26-24(25)21-18-16-14-12-10-8-7-9-11-13-15-17-20-23(2)3/h23H,4-22H2,1-3H3", "smiles": "CCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3435802, "pref_name": "6-(CHLOROMETHYL)-3-HYDROXY-2-{[4-(4-METHOXYPHENYL)PIPERAZIN-1-YL]METHYL}-4H-PYRAN-4-ONE", "inchikey": "KPSPDLLYDBQBDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN2O4/c1-24-14-4-2-13(3-5-14)21-8-6-20(7-9-21)12-17-18(23)16(22)10-15(11-19)25-17/h2-5,10,23H,6-9,11-12H2,1H3", "smiles": "COc1ccc(cc1)N2CCN(CC3=C(O)C(=O)C=C(CCl)O3)CC2"}, {"compound_id": 3259436, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N,N'-(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS[3-HYDROXY-", "inchikey": "AXUHYNGMYQMRRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H28N2O6/c1-43-33-19-25(11-13-29(33)37-35(41)27-15-21-7-3-5-9-23(21)17-31(27)39)26-12-14-30(34(20-26)44-2)38-36(42)28-16-22-8-4-6-10-24(22)18-32(28)40/h3-20,39-40H,1-2H3,(H,37,41)(H,38,42)", "smiles": "COc1cc(ccc1NC(=O)c1cc2ccccc2cc1O)c1cc(OC)c(NC(=O)c2cc3ccccc3cc2O)cc1"}, {"compound_id": 3192852, "pref_name": "PHENOL, 2-METHOXY-, 1-ACETATE", "inchikey": "BHJHPYFAYGAPLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3", "smiles": "COc1ccccc1OC(C)=O"}, {"compound_id": 3217807, "pref_name": "NIZOFENONE", "inchikey": "WZGBZLHGOVJDET-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3", "smiles": "CCN(CC)Cc1nccn1c2ccc(cc2C(=O)c3ccccc3Cl)[N+]([O-])=O.OC(=O)C=CC(O)=O"}, {"compound_id": 3436350, "pref_name": "2-BENZYL-6-BROMO-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "LTXFSFCKLPHRPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12BrNO2/c20-16-10-9-15-17-13(16)7-4-8-14(17)18(22)21(19(15)23)11-12-5-2-1-3-6-12/h1-10H,11H2", "smiles": "Brc1ccc2C(=O)N(Cc3ccccc3)C(=O)c4cccc1c24"}, {"compound_id": 2125055, "pref_name": "PRETOMANID", "inchikey": "ZLHZLMOSPGACSZ-NSHDSACASA-N", "inchi": "InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1", "smiles": "O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2"}, {"compound_id": 3255065, "pref_name": "N-[(8-TERT-BUTYL-1,4-DIOXASPIRO[4.5]DECAN-2-YL)METHYL]PROPAN-1-AMINE", "inchikey": "YYICKHZBDGQJBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31NO2/c1-5-10-17-11-14-12-18-16(19-14)8-6-13(7-9-16)15(2,3)4/h13-14,17H,5-12H2,1-4H3", "smiles": "CCCNCC1COC2(CCC(CC2)C(C)(C)C)O1"}, {"compound_id": 3257865, "pref_name": "2-BROMOSTEARIC ACID", "inchikey": "KRBFFJIZAKABSA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H35BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17H,2-16H2,1H3,(H,20,21)", "smiles": "O=C(O)C(Br)CCCCCCCCCCCCCCCC"}, {"compound_id": 3202916, "pref_name": "2-METHYLPENTANOIC ACID", "inchikey": "OVBFMEVBMNZIBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)", "smiles": "CCCC(C)C(O)=O"}, {"compound_id": 3433903, "pref_name": "2-CHLORO-5-(((E)-2-(NITRO((E)-P-TOLYLDIAZENYL)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "DPVDXXYLHSGCEV-ZOKPAGGWSA-N", "inchi": "InChI=1S/C17H17ClN6O2/c1-12-2-5-14(6-3-12)21-22-17(24(25)26)16-19-8-9-23(16)11-13-4-7-15(18)20-10-13/h2-7,10,19H,8-9,11H2,1H3/b17-16+,22-21+", "smiles": "Cc1ccc(cc1)N=N\\C(=C/2\\NCCN2Cc3ccc(Cl)nc3)\\[N+](=O)[O-]"}, {"compound_id": 3453487, "pref_name": "METHYL 3-METHOXY-2-(2-((1-METHYL-3-(4-(METHYLTHIO)PHENYL)-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "DYROIPGNMVGBBT-HMMYKYKNSA-N", "inchi": "InChI=1S/C23H24N2O4S/c1-25-22(13-21(24-25)16-9-11-18(30-4)12-10-16)29-14-17-7-5-6-8-19(17)20(15-27-2)23(26)28-3/h5-13,15H,14H2,1-4H3/b20-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(SC)cc3"}, {"compound_id": 3433343, "pref_name": "6-CL-2-ET-D-DIBOA", "inchikey": "XQGOTDCLNUXWBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNO3/c1-2-8-10(13)12(14)7-5-6(11)3-4-9(7)15-8/h3-5,8,14H,2H2,1H3", "smiles": "CCC1Oc2ccc(Cl)cc2N(O)C1=O"}, {"compound_id": 3456089, "pref_name": "(E)-2-(2-(3-(CYANOMETHOXY)PHENOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "YMRYZMGFYQPFMX-HEHNFIMWSA-N", "inchi": "InChI=1S/C18H17N3O4/c1-20-18(22)17(21-23-2)15-8-3-4-9-16(15)25-14-7-5-6-13(12-14)24-11-10-19/h3-9,12H,11H2,1-2H3,(H,20,22)/b21-17+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2cccc(OCC#N)c2"}, {"compound_id": 3201461, "pref_name": "ALLYL GLYCIDYL ETHER", "inchikey": "LSWYGACWGAICNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2", "smiles": "C=CCOCC1CO1"}, {"compound_id": 2124468, "pref_name": "LEVODOPA", "inchikey": "WTDRDQBEARUVNC-LURJTMIESA-N", "inchi": "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1", "smiles": "N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O"}, {"compound_id": 3448574, "pref_name": "6-METHYL-2-OXO-2H-PYRAN-4-YL 3-(2-FLUOROPHENYL)ACRYLATE", "inchikey": "BIUXVAGZUODUDJ-VOTSOKGWSA-N", "inchi": "InChI=1S/C15H11FO4/c1-10-8-12(9-15(18)19-10)20-14(17)7-6-11-4-2-3-5-13(11)16/h2-9H,1H3/b7-6+", "smiles": "CC1=CC(=CC(=O)O1)OC(=O)\\C=C\\c2ccccc2F"}, {"compound_id": 3450988, "pref_name": "(Z)-(TETRAHYDROFURAN-2-YL)METHYL 3-((6-CHLOROPYRIDIN-3-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "AGVSEXVXEIXTCE-SQFISAMPSA-N", "inchi": "InChI=1S/C16H18ClN3O3S/c1-24-15(20-9-11-4-5-14(17)19-8-11)13(7-18)16(21)23-10-12-3-2-6-22-12/h4-5,8,12,20H,2-3,6,9-10H2,1H3/b15-13-", "smiles": "CS\\C(=C(\\C#N)/C(=O)OCC1CCCO1)\\NCc2ccc(Cl)nc2"}, {"compound_id": 3258643, "pref_name": "4-(METHYLAMINO)-3-NITROBENZOIC ACID", "inchikey": "KSMLIIWEQBYUKA-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)/p-1", "smiles": "CNc1ccc(cc1[N+]([O-])=O)C([O-])=O"}, {"compound_id": 3200167, "pref_name": "PENTADECYLBENZENE", "inchikey": "JIRNEODMTPGRGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3", "smiles": "CCCCCCCCCCCCCCCc1ccccc1"}, {"compound_id": 3194381, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 16 EO", "inchikey": "HRYLPRFWCRXCEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H100O17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-51-20-22-53-24-26-55-28-30-57-32-34-59-36-38-61-40-42-63-44-46-65-48-49-66-47-45-64-43-41-62-39-37-60-35-33-58-31-29-56-27-25-54-23-21-52-19-17-50/h50H,2-49H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3198040, "pref_name": "DIETHYL PHOSPHITE", "inchikey": "LXCYSACZTOKNNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O3P/c1-3-6-8(5)7-4-2/h3-4H2,1-2H3/q+1", "smiles": "CCO[P+](=O)OCC"}, {"compound_id": 3259846, "pref_name": "(2-AMINO-1H-BENZIMIDAZOL-6-YL)(4-FLUOROPHENYL)METHANONE", "inchikey": "WINHLTQNRABBSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10FN3O/c15-10-4-1-8(2-5-10)13(19)9-3-6-11-12(7-9)18-14(16)17-11/h1-7H,(H3,16,17,18)", "smiles": "C1=CC(=CC=C1C(=O)C2=CC3=C(C=C2)N=C(N3)N)F"}, {"compound_id": 3233596, "pref_name": "UNDECYLAMINE", "inchikey": "QFKMMXYLAPZKIB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H25N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-12H2,1H3", "smiles": "NCCCCCCCCCCC"}, {"compound_id": 3222312, "pref_name": "3-[(6-DEOXY-A-L-MANNOPYRANOSYL)OXY]-1-(\u00df-D-GLUCOPYRANOSYLOXY)-8-HYDROXY-6-METHYLANTHRAQUINONE", "inchikey": "GPSQZOFVCVOOIE-QWVHOXPHSA-N", "inchi": "InChI=1/C27H30O14/c1-8-3-11-16(13(29)4-8)21(33)17-12(19(11)31)5-10(39-26-24(36)22(34)18(30)9(2)38-26)6-14(17)40-27-25(37)23(35)20(32)15(7-28)41-27/h3-6,9,15,18,20,22-30,32,34-37H,7H2,1-2H3", "smiles": "O=C1C=2C=C(OC3OC(C)C(O)C(O)C3O)C=C(OC4OC(CO)C(O)C(O)C4O)C2C(=O)C5=C(O)C=C(C=C15)C"}, {"compound_id": 3214922, "pref_name": "3-(4-HYDROXY-3-METHOXYPHENYL)PROPIONALDEHYDE", "inchikey": "KIEATOGEYUWTSR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-7,12H,2-3H2,1H3", "smiles": "O=CCCC1=CC=C(O)C(OC)=C1"}, {"compound_id": 3205785, "pref_name": "TECLOFTALAM", "inchikey": "ROZUQUDEWZIBHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H5Cl6NO3/c15-4-2-1-3-5(8(4)16)21-13(22)6-7(14(23)24)10(18)12(20)11(19)9(6)17/h1-3H,(H,21,22)(H,23,24)", "smiles": "OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1c(Cl)c(Cl)ccc1"}, {"compound_id": 3201681, "pref_name": "SODIUM 4-HYDROXYPHENYLGLYOXYLATE", "inchikey": "SIZKOKCUGWOJMH-UHFFFAOYSA-M", "inchi": "InChI=1/C8H6O4.Na/c9-6-3-1-5(2-4-6)7(10)8(11)12;/h1-4,9H,(H,11,12);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C(=O)C1=CC=C(O)C=C1"}, {"compound_id": 3256135, "pref_name": "5-ISOPROPYL-1,3,4-THIADIAZOL-2-AMINE", "inchikey": "IGBPZWZBEPBBTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3S/c1-3(2)4-7-8-5(6)9-4/h3H,1-2H3,(H2,6,8)", "smiles": "CC(C)c1nnc(N)s1"}, {"compound_id": 3256899, "pref_name": "1-(3,4-DIHYDROXYPHENYL)-2-(PYRROLIDIN-1-YL)PROPAN-1-ONE", "inchikey": "JUUKUKFPMPTCEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO3/c1-9(14-6-2-3-7-14)13(17)10-4-5-11(15)12(16)8-10/h4-5,8-9,15-16H,2-3,6-7H2,1H3", "smiles": "CC(C(=O)c1ccc(c(c1)O)O)N1CCCC1"}, {"compound_id": 3220793, "pref_name": "2-NAPHTHALENOL, 1,1'-[[(2-CHLOROPHENYL)METHYLENE]BIS[(2,5-DIMETHYL-4,1-PHENYLENE)AZO]]BIS-", "inchikey": "RJSNDQUKUMPPJN-UHFFFAOYSA-N", "inchi": "InChI=1/C43H35ClN4O2/c1-25-23-37(45-47-42-31-13-7-5-11-29(31)17-19-39(42)49)27(3)21-34(25)41(33-15-9-10-16-36(33)44)35-22-28(4)38(24-26(35)2)46-48-43-32-14-8-6-12-30(32)18-20-40(43)50/h5-24,41,49-50H,1-4H3", "smiles": "ClC=1C=CC=CC1C(C2=CC(=C(N=NC3=C(O)C=CC=4C=CC=CC43)C=C2C)C)C5=CC(=C(N=NC6=C(O)C=CC=7C=CC=CC76)C=C5C)C"}, {"compound_id": 3195270, "pref_name": "IODOMETHAMATE", "inchikey": "QXXSPCOLSLNNNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5I2NO5/c1-11-4(7(13)14)2(9)6(12)3(10)5(11)8(15)16/h1H3,(H,13,14)(H,15,16)", "smiles": "Cn1c(C(=O)[O-])c(I)c(=O)c(I)c1C(=O)[O-]"}, {"compound_id": 3450755, "pref_name": "FLUAZIFOP-P", "inchikey": "YUVKUEAFAVKILW-SECBINFHSA-N", "inchi": "InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1)C(=O)O"}, {"compound_id": 3217299, "pref_name": "DIMETHYL 2-CHLOROTEREPHTHALATE", "inchikey": "FUFFCPIFRICMFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3", "smiles": "COC(=O)c1ccc(C(=O)OC)c(Cl)c1"}, {"compound_id": 3433727, "pref_name": "OCTYL ACETATE", "inchikey": "YLYBTZIQSIBWLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3", "smiles": "CCCCCCCCOC(=O)C"}, {"compound_id": 3249013, "pref_name": "P-(DIMETHYLAMINO)BENZOHYDRAZIDE", "inchikey": "HITIGLAGJBMISF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O/c1-12(2)8-5-3-7(4-6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)", "smiles": "CN(C)c1ccc(cc1)C(=O)NN"}, {"compound_id": 2124466, "pref_name": "LEVOCARNITINE", "inchikey": "PHIQHXFUZVPYII-ZCFIWIBFSA-N", "inchi": "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1", "smiles": "C[N+](C)(C)C[C@H](O)CC(=O)[O-]"}, {"compound_id": 3223400, "pref_name": "DISODIUM P-[4,5-DIHYDRO-4-[[4-METHOXY-3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "DLVXYSKVSXWEFE-UHFFFAOYSA-L", "inchi": "InChI=1/C19H20N4O11S3.2Na/c1-12-18(19(24)23(22-12)14-4-6-15(7-5-14)36(27,28)29)21-20-13-3-8-16(33-2)17(11-13)35(25,26)10-9-34-37(30,31)32;;/h3-8,11,18H,9-10H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(OC)C(=C2)S(=O)(=O)CCOS(=O)(=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-]"}, {"compound_id": 3452659, "pref_name": "(4'-ETHYL-BIPHENYL-4-YL)-[5-(4-ETHYL-PHENYL)-BENZOFURAN-2-YL]METHANONE", "inchikey": "NYYWHMALWKQJKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H26O2/c1-3-21-5-9-23(10-6-21)24-13-15-26(16-14-24)31(32)30-20-28-19-27(17-18-29(28)33-30)25-11-7-22(4-2)8-12-25/h5-20H,3-4H2,1-2H3", "smiles": "CCc1ccc(cc1)c2ccc(cc2)C(=O)c3oc4ccc(cc4c3)c5ccc(CC)cc5"}, {"compound_id": 3440957, "pref_name": "9-METHYL-12-PYRIDIN-2-YLMETHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "ZYVSDJIJCDESAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N5O/c1-18-10-15(14-7-2-3-8-16(14)24-18)23(17(22-18)21-12-19)11-13-6-4-5-9-20-13/h2-9,15H,10-11H2,1H3,(H,21,22)", "smiles": "CC12CC(N(Cc3ccccn3)\\C(=N\\C#N)\\N1)c4ccccc4O2"}, {"compound_id": 3235316, "pref_name": "TRIS[2-CHLORO-1-(CHLOROMETHYL)ETHYL)] PHOSPHITE", "inchikey": "ZAEFNQVGOJSYDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15Cl6O3P/c10-1-7(2-11)16-19(17-8(3-12)4-13)18-9(5-14)6-15/h7-9H,1-6H2", "smiles": "ClCC(OP(OC(CCl)CCl)OC(CCl)CCl)CCl"}, {"compound_id": 3228334, "pref_name": "(S)-AZELASTINE", "inchikey": "MBUVEWMHONZEQD-SFHVURJKSA-N", "inchi": "InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m0/s1", "smiles": "CN1CCC[C@@H](CC1)n1c(=O)c2ccccc2c(Cc2ccc(cc2)Cl)n1"}, {"compound_id": 3434657, "pref_name": "N'-TERT-BUTYL-2,2,4-TRIMETHYL-N'-(3-METHYLBENZOYL)-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "ISAKUDPEDSHWBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O3/c1-15-9-8-10-17(13-15)22(28)26(23(3,4)5)25-21(27)18-11-12-20-19(16(18)2)14-24(6,7)29-20/h8-13H,14H2,1-7H3,(H,25,27)", "smiles": "Cc1cccc(c1)C(=O)N(NC(=O)c2ccc3OC(C)(C)Cc3c2C)C(C)(C)C"}, {"compound_id": 3433686, "pref_name": "N-(2-(2-OXOAZACYCLOTRIDECAN-1-YL)ETHYL)BENZENESULFONAMIDE", "inchikey": "MEAFJPFVXIDHCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32N2O3S/c23-20-15-11-6-4-2-1-3-5-7-12-17-22(20)18-16-21-26(24,25)19-13-9-8-10-14-19/h8-10,13-14,21H,1-7,11-12,15-18H2", "smiles": "O=C1CCCCCCCCCCCN1CCNS(=O)(=O)c2ccccc2"}, {"compound_id": 3242290, "pref_name": "PROPANEDIOIC ACID, 2,2'-(1,4-PHENYLENEDIMETHYLIDYNE)BIS-, TETRAETHYL ESTER", "inchikey": "YUOKTNQLLUHUEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26O8/c1-5-27-19(23)17(20(24)28-6-2)13-15-9-11-16(12-10-15)14-18(21(25)29-7-3)22(26)30-8-4/h9-14H,5-8H2,1-4H3", "smiles": "CCOC(=O)C(=Cc1ccc(C=C(C(=O)OCC)C(=O)OCC)cc1)C(=O)OCC"}, {"compound_id": 3209460, "pref_name": "6-AMINO-5-[[4-[[4-[[[(3,4-DICHLOROPHENYL)AMINO]CARBONYL]AMINO]BENZOYL]AMINO]-2-SULPHOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "BRTGKAYUBYKCAY-UHFFFAOYSA-N", "inchi": "InChI=1/C30H22Cl2N6O9S2/c31-21-8-6-18(12-22(21)32)36-30(41)35-17-4-1-15(2-5-17)29(40)34-19-7-10-24(26(13-19)49(45,46)47)37-38-28-23(33)9-3-16-11-20(48(42,43)44)14-25(39)27(16)28/h1-14,39H,33H2,(H,34,40)(H2,35,36,41)(H,42,43,44)(H,45,46,47)", "smiles": "O=C(NC1=CC=C(C=C1)C(=O)NC2=CC=C(N=NC3=C(N)C=CC4=CC(=CC(O)=C43)S(=O)(=O)O)C(=C2)S(=O)(=O)O)NC5=CC=C(Cl)C(Cl)=C5"}, {"compound_id": 3223274, "pref_name": "(Z,Z)-N,N2-BIS[3-(OCTADEC-9-ENYLAMINO)PROPYL]-L-ASPARAGINE", "inchikey": "ZAUXBVWOUAHDNE-DNQOEQQESA-N", "inchi": "InChI=1/C46H90N4O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47-39-35-41-49-44(46(52)53)43-45(51)50-42-36-40-48-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44,47-49H,3-16,21-43H2,1-2H3,(H,50,51)(H,52,53)", "smiles": "O=C(NCCCNCCCCCCCCC=CCCCCCCCC)CC(NCCCNCCCCCCCCC=CCCCCCCCC)C(=O)O"}, {"compound_id": 3222719, "pref_name": "2-[4-[1,5-DIHYDRO-3-METHYL-1-(4-SULPHOPHENYL)-5-OXO-4H-PYRAZOL-4-YLIDENE]BUT-2-ENYLIDENE]-3-ETHYL-2,3-DIHYDROBENZOXAZOLESULPHONIC ACID", "inchikey": "HKEAEEYLTJGIQT-XASRJZCPSA-N", "inchi": "InChI=1S/C23H21N3O8S2/c1-3-25-21(34-19-8-6-9-20(22(19)25)36(31,32)33)10-5-4-7-18-15(2)24-26(23(18)27)16-11-13-17(14-12-16)35(28,29)30/h4-14H,3H2,1-2H3,(H,28,29,30)(H,31,32,33)/b5-4+,18-7+,21-10+", "smiles": "CCN1C(/Oc2cccc(c12)[S](O)(=O)=O)=CC=CC=C3C(=NN(C3=O)c4ccc(cc4)[S](O)(=O)=O)C"}, {"compound_id": 3429099, "pref_name": "CURCUMIN PYRAZOLE", "inchikey": "LKLASFRCXLTNMY-FCXRPNKRSA-N", "inchi": "InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+", "smiles": "COc1cc(\\C=C\\c2cc(\\C=C\\c3ccc(O)c(OC)c3)[nH]n2)ccc1O"}, {"compound_id": 3234020, "pref_name": "7-METHOXY-3,7-DIMETHYLOCTAN-1-OL", "inchikey": "HAGATCKFXSBCCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h10,12H,5-9H2,1-4H3", "smiles": "OCCC(C)CCCC(OC)(C)C"}, {"compound_id": 3239001, "pref_name": "2-BROMOHEXANOIC ACID", "inchikey": "HZTPKMIMXLTOSK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)", "smiles": "O=C(O)C(Br)CCCC"}, {"compound_id": 3445120, "pref_name": "2-(5-METHYL-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL4-CHLORO-3-NITROBENZOATE", "inchikey": "BCDROGCMLVTOHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN2O6/c1-10-2-4-12-13(8-10)17(23)20(16(12)22)6-7-27-18(24)11-3-5-14(19)15(9-11)21(25)26/h2-5,8-9H,6-7H2,1H3", "smiles": "Cc1ccc2C(=O)N(CCOC(=O)c3ccc(Cl)c(c3)[N+](=O)[O-])C(=O)c2c1"}, {"compound_id": 3226687, "pref_name": "BENZOIC ACID, 4-[(4-CHLOROBENZOYL)AMINO]-, SODIUM SALT (1:1)", "inchikey": "ULAOTXGPBXVROI-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H10ClNO3.Na/c15-11-5-1-9(2-6-11)13(17)16-12-7-3-10(4-8-12)14(18)19;/h1-8H,(H,16,17)(H,18,19);/q;+1/p-1", "smiles": "C1=CC(=CC=C1C(=O)[O-])NC(=O)C2=CC=C(C=C2)Cl.[Na+]"}, {"compound_id": 3458208, "pref_name": "(Z)-2-(5-((6-((3-FLUOROBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "JHXMVOKGMBYOCS-JMIUGGIZSA-N", "inchi": "InChI=1S/C23H16FNO4S2/c24-18-3-1-2-15(9-18)13-29-19-7-6-16-8-14(4-5-17(16)11-19)10-20-22(28)25(12-21(26)27)23(30)31-20/h1-11H,12-13H2,(H,26,27)/b20-10-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4cccc(F)c4)ccc3c2)\\C1=O"}, {"compound_id": 3450703, "pref_name": "MOLUCCENSIN R", "inchikey": "PNKTURYHNRSHPZ-FXQVLEQSSA-N", "inchi": "InChI=1S/C31H40O10/c1-15(2)24(34)41-27-28(3,4)22(21(33)25(35)38-7)30(6)18-8-10-29(5)19(17(18)13-31(27,37)26(30)36)12-20(32)40-23(29)16-9-11-39-14-16/h9,11,14-15,18,21-23,27,33,37H,8,10,12-13H2,1-7H3/t18-,21+,22-,23-,27-,29+,30+,31-/m0/s1", "smiles": "COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O"}, {"compound_id": 3432985, "pref_name": "[(2-BENZYLCARBAMOYL-2-CYANO-1-METHYLSULFANYL-VINYLAMINO)-(2-FLUORO-PHENYL)-METHYL]-PHOSPHONIC ACID BIS-(2-METHOXY-ETHYL)ESTER", "inchikey": "XPYUZMORVFKIIO-NJNXFGOHSA-N", "inchi": "InChI=1S/C25H31FN3O6PS/c1-32-13-15-34-36(31,35-16-14-33-2)24(20-11-7-8-12-22(20)26)29-25(37-3)21(17-27)23(30)28-18-19-9-5-4-6-10-19/h4-12,24,29H,13-16,18H2,1-3H3,(H,28,30)/b25-21+", "smiles": "COCCOP(=O)(OCCOC)C(N\\C(=C(\\C#N)/C(=O)NCc1ccccc1)\\SC)c2ccccc2F"}, {"compound_id": 3226120, "pref_name": "METHYL ISOFENPHOS", "inchikey": "FPEVHSIBUPWADM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20NO4PS/c1-5-17-19(20,14-10(2)3)18-12-9-7-6-8-11(12)13(15)16-4/h6-10H,5H2,1-4H3,(H,14,20)", "smiles": "CCO[P](=S)(NC(C)C)Oc1ccccc1C(=O)OC"}, {"compound_id": 3458405, "pref_name": "4-BENZYL-6-(1-BROMO-2-PHENYLETHYL)-5-HYDROXY-1,3-BIS(3-(HYDROXYMETHYL)BENZYL)TETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "YZNMWSWYDOVEJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H37BrN2O4/c36-31(19-25-9-3-1-4-10-25)33-34(41)32(20-26-11-5-2-6-12-26)37(21-27-13-7-15-29(17-27)23-39)35(42)38(33)22-28-14-8-16-30(18-28)24-40/h1-18,31-34,39-41H,19-24H2", "smiles": "OCc1cccc(CN2C(Cc3ccccc3)C(O)C(C(Br)Cc4ccccc4)N(Cc5cccc(CO)c5)C2=O)c1"}, {"compound_id": 2128236, "pref_name": "SODIUM NITRATE", "inchikey": "VWDWKYIASSYTQR-UHFFFAOYSA-N", "inchi": "InChI=1S/NO3.Na/c2-1(3)4;/q-1;+1", "smiles": "O=[N+]([O-])[O-].[Na+]"}, {"compound_id": 3255289, "pref_name": "3,5-DICHLOROANISOLE", "inchikey": "SSNXYMVLSOMJLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3", "smiles": "COc1cc(Cl)cc(Cl)c1"}, {"compound_id": 3229690, "pref_name": "SODIUM DIMETHYLARSINATE", "inchikey": "IHQKEDIOMGYHEB-UHFFFAOYSA-M", "inchi": "InChI=1/C2H7AsO2.Na/c1-3(2,4)5;/h1-2H3,(H,4,5);/q;+1/p-1", "smiles": "[Na+].C[As](=O)(C)[O-]"}, {"compound_id": 3458967, "pref_name": "7-CHLORO-4-IMINO-2-(4-METHOXY-PHENYLAMINO)-4H-9-THIA-1,4A-DIAZA-FLUORENE-3-CARBONITRILE", "inchikey": "WKHQBEWSVHEATK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN5OS/c1-25-12-5-3-11(4-6-12)22-17-13(9-20)16(21)24-14-7-2-10(19)8-15(14)26-18(24)23-17/h2-8,21-22H,1H3", "smiles": "COc1ccc(NC2=C(C#N)C(=N)N3C(=N2)Sc4cc(Cl)ccc34)cc1"}, {"compound_id": 3202732, "pref_name": "ASPIDOSPERMIDINE-3-CARBOXYLIC ACID, 2,3-DIDEHYDRO-, METHYL ESTER, HYDROCHLORIDE, (5ALPHA,12BETA,19ALPHA)-", "inchikey": "BFVXDLZRORZNHX-OBEKMTESSA-N", "inchi": "InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19-,20+,21+/m1/s1", "smiles": "Cl.CCC12CCCN3CCC4(C13)C(=C(C2)C(=O)OC)Nc1ccccc41"}, {"compound_id": 3195264, "pref_name": "1,2-DIBROMO-1,2-DIPHENYLETHANE", "inchikey": "GKESIQQTGWVOLH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12Br2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H", "smiles": "BrC(C=1C=CC=CC1)C(Br)C=2C=CC=CC2"}, {"compound_id": 3218671, "pref_name": "CARBONOCHLORIDIC ACID, 4-METHOXYPHENYL ESTER", "inchikey": "CCFSGQKTSBIIHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c1-11-6-2-4-7(5-3-6)12-8(9)10/h2-5H,1H3", "smiles": "COc1ccc(OC(Cl)=O)cc1"}, {"compound_id": 3442124, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(4-NITROPHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "COFOPNQUQAGZNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrClN5O3/c16-13-8-12(21(20-13)14-11(17)2-1-7-18-14)15(23)19-9-3-5-10(6-4-9)22(24)25/h1-8H,(H,19,23)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)c2cc(Br)nn2c3ncccc3Cl)cc1"}, {"compound_id": 2128399, "pref_name": "TEGAVIVINT", "inchikey": "GAPRVZKWPDRAJA-QOPKLXIQSA-N", "inchi": "InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,33-34H,9-10,13-16H2,1-4H3/b29-27-,30-28-/t17-,18+,19-,20+", "smiles": "C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)ccc2C3=NO)C1"}, {"compound_id": 3204829, "pref_name": "7-HYDROXYETODOLAC", "inchikey": "LOALFJPXZIHKNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4/c1-3-10-13(19)6-5-11-12-7-8-22-17(4-2,9-14(20)21)16(12)18-15(10)11/h5-6,18-19H,3-4,7-9H2,1-2H3,(H,20,21)", "smiles": "CCc1c(ccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12)O"}, {"compound_id": 3228958, "pref_name": "N-(2-CHLORO-4,5-DIMETHOXYPHENYL)-3-(P-(HEXADECYLOXY)PHENYL)-3-OXOPROPIONAMIDE", "inchikey": "MNDAUHXRSYFGQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H48ClNO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-40-27-20-18-26(19-21-27)30(36)25-33(37)35-29-24-32(39-3)31(38-2)23-28(29)34/h18-21,23-24H,4-17,22,25H2,1-3H3,(H,35,37)", "smiles": "CCCCCCCCCCCCCCCCOc1ccc(cc1)C(=O)CC(=O)Nc1c(Cl)cc(OC)c(OC)c1"}, {"compound_id": 3444534, "pref_name": "3-BENZYL-2-[N'-(4-METHOXY-BENZYLIDENE)-HYDRAZINO]-3H-QUINAZOLIN-4-ONE", "inchikey": "BLZUZAYZHUPLGB-BUVRLJJBSA-N", "inchi": "InChI=1S/C23H20N4O2/c1-29-19-13-11-17(12-14-19)15-24-26-23-25-21-10-6-5-9-20(21)22(28)27(23)16-18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,25,26)/b24-15+", "smiles": "COc1ccc(\\C=N\\NC2=Nc3ccccc3C(=O)N2Cc4ccccc4)cc1"}, {"compound_id": 3438989, "pref_name": "4-(4-(4-AMINOPHENYL)-6-(4-NITROPHENYL)-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)BUTANENITRILE", "inchikey": "VTDXFVAJBACLCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N5O2S/c21-11-1-2-12-28-20-23-18(14-3-7-16(22)8-4-14)13-19(24-20)15-5-9-17(10-6-15)25(26)27/h3-10,13,19H,1-2,12,22H2,(H,23,24)", "smiles": "Nc1ccc(cc1)C2=CC(NC(=N2)SCCCC#N)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3213851, "pref_name": "(6H-PERFLUOROHEXYL)METHYL METHACRYLATE", "inchikey": "YJKHMSPWWGBKTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F12O2/c1-4(2)5(24)25-3-7(14,15)9(18,19)11(22,23)10(20,21)8(16,17)6(12)13/h6H,1,3H2,2H3", "smiles": "CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3201336, "pref_name": "3-METHYL-PYRIDINE-2-CARBOXYLIC ACID", "inchikey": "LMHIBYREWJHKNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10)", "smiles": "Cc1cccnc1C(O)=O"}, {"compound_id": 2324483, "pref_name": "ZANDELISIB", "inchikey": "WPFUFWIHMYZXSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38)", "smiles": "CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1"}, {"compound_id": 3242104, "pref_name": "NIFLUMIC ACID MET 23 -362", "inchikey": "UALBHPAOBPNWNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N2O5S/c14-13(15,16)8-3-1-4-9(7-8)18(24(21,22)23)11-10(12(19)20)5-2-6-17-11/h1-7H,(H,19,20)(H,21,22,23)", "smiles": "FC(F)(c1cc(N(S(=O)(O)=O)c2ncccc2C(O)=O)ccc1)F"}, {"compound_id": 3198471, "pref_name": "2-BENZHYDRYLPYRIDINE", "inchikey": "MMXYNKLYVRNTCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N/c1-3-9-15(10-4-1)18(16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-14,18H", "smiles": "c1ccc(cc1)C(c1ccccc1)c1ncccc1"}, {"compound_id": 3452376, "pref_name": "2-(3-(3,4-DIMETHOXYPHENYL)-5-(5-(4-METHOXY-2-NITROPHENYL)FURAN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-4-(4-NITROPHENYL)THIAZOLE", "inchikey": "XFOTWYMPFPQVIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H25N5O8S/c1-41-21-9-10-22(25(15-21)36(39)40)27-12-13-28(44-27)26-16-23(19-6-11-29(42-2)30(14-19)43-3)33-34(26)31-32-24(17-45-31)18-4-7-20(8-5-18)35(37)38/h4-15,17,26H,16H2,1-3H3", "smiles": "COc1ccc(c2oc(cc2)C3CC(=NN3c4nc(cs4)c5ccc(cc5)[N+](=O)[O-])c6ccc(OC)c(OC)c6)c(c1)[N+](=O)[O-]"}, {"compound_id": 3198238, "pref_name": "3,4-DICHLOROPHENYL-2-LACTIC ACID", "inchikey": "SITLKJHBGQMYGI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8Cl2O3/c1-9(14,8(12)13)5-2-3-6(10)7(11)4-5/h2-4,14H,1H3,(H,12,13)", "smiles": "O=C(O)C(O)(C1=CC=C(Cl)C(Cl)=C1)C"}, {"compound_id": 3122838, "pref_name": "5-FLUOROURIDINE", "inchikey": "FHIDNBAQOFJWCA-UAKXSSHOSA-N", "inchi": "InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1", "smiles": "O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F"}, {"compound_id": 3434633, "pref_name": "(2R,3R,4R,5R)-2-(ACETOXYMETHYL)-5-(3-(4-CHLOROPHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-3,4-DIYL DIACETATE", "inchikey": "AFXPCEOIZBVAPD-BRSBDYLESA-N", "inchi": "InChI=1S/C19H20ClN3O9Se/c1-10(24)29-8-15-16(30-11(2)25)17(31-12(3)26)18(32-15)23-9-21-19(22-23)33(27,28)14-6-4-13(20)5-7-14/h4-7,9,15-18H,8H2,1-3H3/t15-,16-,17-,18-/m1/s1", "smiles": "CC(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H]1OC(=O)C)n2cnc(n2)[Se](=O)(=O)c3ccc(Cl)cc3"}, {"compound_id": 3215543, "pref_name": "5,6,10,14,16-PENTAHYDROXYGRAYANOTOXAN-3-ONE (GRAYANOTOXIN V)", "inchikey": "DSVGYNOFYJLKLN-UONMNLCFSA-N", "inchi": "InChI=1S/C20H32O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-12,14-15,22-26H,5-9H2,1-4H3/t10?,11-,12-,14+,15-,17+,18+,19?,20-/m0/s1", "smiles": "C[C@]1(CC23C[C@H]([C@]4([C@@H](CC(=O)C4(C)C)[C@]([C@@H]2CCC1[C@@H]3O)(C)O)O)O)O"}, {"compound_id": 3429349, "pref_name": "2-[4-(4'-CHLORO-4-DIMETHYLSULFAMOYLBIPHENYL-2-YLMETHOXY)PHENYL]-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "UOCAIYFOHCIBRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H34ClN3O5S/c1-38(2)45(42,43)30-17-18-31(23-8-13-27(36)14-9-23)26(20-30)22-44-29-15-10-24(11-16-29)34-37-32-21-25(35(40)41)12-19-33(32)39(34)28-6-4-3-5-7-28/h8-21,28H,3-7,22H2,1-2H3,(H,40,41)", "smiles": "CN(C)S(=O)(=O)c1ccc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3207003, "pref_name": "ARISTOLOCHIC ACID IV", "inchikey": "GYBINMVKWZEICQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13NO8/c1-24-8-3-10-9(13(4-8)25-2)5-12(19(22)23)15-11(18(20)21)6-14-17(16(10)15)27-7-26-14/h3-6H,7H2,1-2H3,(H,20,21)", "smiles": "COC1=CC2=C3C4=C(OCO4)C=C(C(O)=O)C3=C(C=C2C(OC)=C1)[N+]([O-])=O"}, {"compound_id": 3201594, "pref_name": "2(1H)-QUINOLINONE, 7-(DIMETHYLAMINO)-1-ETHYL-3-PHENYL-", "inchikey": "ONUKVSFEFHPRKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O/c1-4-21-18-13-16(20(2)3)11-10-15(18)12-17(19(21)22)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3", "smiles": "CCn1c(=O)c(cc2ccc(cc12)N(C)C)c1ccccc1"}, {"compound_id": 3230840, "pref_name": "ALLYLTRIETHYLAMMONIUM BROMIDE", "inchikey": "BDRVEARQBLPFIP-UHFFFAOYSA-M", "inchi": "InChI=1/C9H20N.BrH/c1-5-9-10(6-2,7-3)8-4;/h5H,1,6-9H2,2-4H3;1H/q+1;/p-1", "smiles": "[Br-].C=CC[N+](CC)(CC)CC"}, {"compound_id": 3225705, "pref_name": "4-CHLORO-1-(4-FLUOROPHENYL)-1-BUTANONE", "inchikey": "HXAOUYGZEOZTJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2", "smiles": "Fc1ccc(cc1)C(=O)CCCCl"}, {"compound_id": 3452664, "pref_name": "(4'-VINYL-BIPHENYL-4-YL)-[5-(4-VINYL-PHENYL)-BENZOFURAN-2-YL]METHANONE", "inchikey": "ORDWFHWVACRUEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H22O2/c1-3-21-5-9-23(10-6-21)24-13-15-26(16-14-24)31(32)30-20-28-19-27(17-18-29(28)33-30)25-11-7-22(4-2)8-12-25/h3-20H,1-2H2", "smiles": "C=Cc1ccc(cc1)c2ccc(cc2)C(=O)c3oc4ccc(cc4c3)c5ccc(C=C)cc5"}, {"compound_id": 3222070, "pref_name": "(1A,3A\u00df,4\u00df,7\u00df,7A\u00df)-OCTAHYDRO-4,7-METHANO-1H-INDEN-1-OL", "inchikey": "QIBGUXADVFUERT-CVPUBMOQSA-N", "inchi": "InChI=1/C10H16O/c11-9-4-3-8-6-1-2-7(5-6)10(8)9/h6-11H,1-5H2", "smiles": "OC1CCC2C3CCC(C3)C12"}, {"compound_id": 3230853, "pref_name": "BUTYLHYDRAZINE OXALATE", "inchikey": "WXOBLSRQYOWIBF-UHFFFAOYSA-N", "inchi": "InChI=1/C4H12N2.C2H2O4/c1-2-3-4-6-5;3-1(4)2(5)6/h6H,2-5H2,1H3;(H,3,4)(H,5,6)", "smiles": "O=C(O)C(=O)O.NNCCCC"}, {"compound_id": 3198529, "pref_name": "PHENYL DIPHENYLCARBAMATE", "inchikey": "XSJJNRDFIMCZRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO2/c21-19(22-18-14-8-3-9-15-18)20(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15H", "smiles": "O=C(Oc1ccccc1)N(c1ccccc1)c1ccccc1"}, {"compound_id": 3239296, "pref_name": "2,4,6-TRIBROMOTOLUENE", "inchikey": "BFRIZWKDNUHPHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Br3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,1H3", "smiles": "Cc1c(Br)cc(Br)cc1Br"}, {"compound_id": 3224387, "pref_name": "OCTAHYDRO-8,8-DIMETHYLNAPHTHALENE-2-METHYL ACETATE", "inchikey": "UBCZWKJQDVONHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-11(16)17-10-12-6-7-13-5-4-8-15(2,3)14(13)9-12/h12H,4-10H2,1-3H3", "smiles": "CC(=O)OCC1CCC2=C(C1)C(C)(C)CCC2"}, {"compound_id": 3426724, "pref_name": "HEXANE", "inchikey": "VLKZOEOYAKHREP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3", "smiles": "CCCCCC"}, {"compound_id": 3221997, "pref_name": "AMISOMETRADINE [INN:BAN:NF]", "inchikey": "FXNYSZHYMGWWEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O2/c1-6(2)5-12-7(10)4-8(13)11(3)9(12)14/h4H,1,5,10H2,2-3H3", "smiles": "Cn1c(=O)cc(N)n(CC(=C)C)c1=O"}, {"compound_id": 3454306, "pref_name": "6-(5-METHYLSULFANYLMETHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID", "inchikey": "LLVALQUCSOSWHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N2O3S/c1-17-7-9-8(12-11(16)13-9)5-3-2-4-6-10(14)15/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)", "smiles": "CSCC1NC(=O)NC1CCCCCC(=O)O"}, {"compound_id": 3429422, "pref_name": "E/Z-N-BENZOXAZOL-2-YL-N'-[1-CYCLOPROPYL-1-PYRIDIN-2-YL-METHYLIDENE]-HYDRAZINE ", "inchikey": "OJHBGWBBPKUSKN-XDJHFCHBSA-N", "inchi": "InChI=1S/C16H14N4O/c1-2-7-14-12(5-1)18-16(21-14)20-19-15(11-8-9-11)13-6-3-4-10-17-13/h1-7,10-11H,8-9H2,(H,18,20)/b19-15+", "smiles": "C1CC1\\C(=N/Nc2oc3ccccc3n2)\\c4ccccn4"}, {"compound_id": 3236037, "pref_name": "4,5-DIHYDRO-1-PHENYL-3-(2,4,6-TRIMETHYLPHENYL)-1H-PYRAZOLE", "inchikey": "BJEAUUFMQKUXAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2/c1-13-11-14(2)18(15(3)12-13)17-9-10-20(19-17)16-7-5-4-6-8-16/h4-8,11-12H,9-10H2,1-3H3", "smiles": "Cc1cc(C)c(C2=NN(CC2)c2ccccc2)c(C)c1"}, {"compound_id": 3239542, "pref_name": "17,21-DIHYDROXYPREGN-4-ENE-3,11,20-TRIONE 21-HEPTANOATE", "inchikey": "FCPICBCSNRSSEJ-JGCKISFHSA-N", "inchi": "InChI=1S/C28H40O6/c1-4-5-6-7-8-24(32)34-17-23(31)28(33)14-12-21-20-10-9-18-15-19(29)11-13-26(18,2)25(20)22(30)16-27(21,28)3/h15,20-21,25,33H,4-14,16-17H2,1-3H3/t20-,21-,25+,26-,27-,28-/m0/s1", "smiles": "CCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C"}, {"compound_id": 3445247, "pref_name": "BENZOIC ACID 3,3-DIETHYL-4,5-DIHYDRO-2-OXOFURAN-5YLETHYL ESTER", "inchikey": "RTYOPRAQYTXRIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22O4/c1-3-17(4-2)12-14(21-16(17)19)10-11-20-15(18)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3", "smiles": "CCC1(CC)CC(CCOC(=O)c2ccccc2)OC1=O"}, {"compound_id": 3213136, "pref_name": "ALLYL-ALPHA-IONONE", "inchikey": "FXCYGAGBPZQRJE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3", "smiles": "CC1=CCCC(C)(C)C1C=CC(=O)CCC=C"}, {"compound_id": 3436039, "pref_name": "(Z)-2-(5-BROMO-1-(4-CHLOROBENZYL)-2-OXOINDOLIN-3-YLIDENE)-N-(4-CHLOROPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "PARJIHSTIXIORO-OOAXWGSJSA-N", "inchi": "InChI=1S/C22H15BrCl2N4OS/c23-14-3-10-19-18(11-14)20(21(30)29(19)12-13-1-4-15(24)5-2-13)27-28-22(31)26-17-8-6-16(25)7-9-17/h1-11H,12H2,(H2,26,28,31)/b27-20-", "smiles": "Clc1ccc(CN2C(=O)\\C(=N/NC(=S)Nc3ccc(Cl)cc3)\\c4cc(Br)ccc24)cc1"}, {"compound_id": 3256934, "pref_name": "PITENODIL", "inchikey": "KODWJTJZIKCBSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27N3O3S/c1-18(2)17(22)23-13-12-20-10-8-19(9-11-20)7-3-5-15(21)16-6-4-14-24-16/h4,6,14H,3,5,7-13H2,1-2H3", "smiles": "CN(C)C(=O)OCCN1CCN(CCCC(=O)c2sccc2)CC1"}, {"compound_id": 3439527, "pref_name": "2-(5-(4-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-3-YLTHIO)-N,N-DIMETHYLETHANAMINE", "inchikey": "NUVSZMBZHMVFAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4OS/c1-17(2)8-9-19-13-14-12(15-16-13)10-4-6-11(18-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,14,15,16)", "smiles": "COc1ccc(cc1)c2nc(SCCN(C)C)n[nH]2"}, {"compound_id": 2322169, "pref_name": "VALNIVUDINE", "inchikey": "FJRRWJMFUNGZBJ-RBVMOCNTSA-N", "inchi": "InChI=1S/C27H35N3O6/c1-4-5-6-7-17-8-10-18(11-9-17)21-12-19-14-30(27(33)29-25(19)36-21)23-13-20(31)22(35-23)15-34-26(32)24(28)16(2)3/h8-12,14,16,20,22-24,31H,4-7,13,15,28H2,1-3H3/t20-,22+,23+,24-/m0/s1", "smiles": "CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](N)C(C)C)O4)c(=O)nc3o2)cc1"}, {"compound_id": 3196722, "pref_name": "1,4,8-TRICHLORODIBENZOFURAN", "inchikey": "PCQCYDNFBUADOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-1-4-10-7(5-6)11-8(14)2-3-9(15)12(11)16-10/h1-5H", "smiles": "ClC1=CC=C2OC3=C(Cl)C=CC(Cl)=C3C2=C1"}, {"compound_id": 3448422, "pref_name": "BENZYL N-DIPHENYLPHOSPHORYL-P,P-DIPHENYLPHOSPHINIMIDOTHIOATE", "inchikey": "JQJKQKBXBSYEIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H27NOP2S/c33-34(28-18-8-2-9-19-28,29-20-10-3-11-21-29)32-35(30-22-12-4-13-23-30,31-24-14-5-15-25-31)36-26-27-16-6-1-7-17-27/h1-25H,26H2", "smiles": "O=P(N=P(SCc1ccccc1)(c2ccccc2)c3ccccc3)(c4ccccc4)c5ccccc5"}, {"compound_id": 3428068, "pref_name": "AMPELOPSIN A", "inchikey": "LHUHHURKGTUZHU-QWMXJGQVSA-N", "inchi": "InChI=1S/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26-,27-,28+/m0/s1", "smiles": "O[C@@H]1[C@@H](c2ccc(O)cc2)c3c(O)cc(O)cc3[C@@H]4[C@H](Oc5cc(O)cc1c45)c6ccc(O)cc6"}, {"compound_id": 3213421, "pref_name": "ESTR-4-ENE-3,11,17-TRIONE, CYCLIC 17-(2,2-DIMETHYL-1,3-PROPANEDIYL ACETAL) CYCLIC 3-(1,2-ETHANEDIYL DITHIOACETAL)", "inchikey": "SSJYBSOACNDCSG-ILZLQZNLSA-N", "inchi": "InChI=1S/C25H36O3S2/c1-22(2)14-27-25(28-15-22)9-7-19-18-5-4-16-12-24(29-10-11-30-24)8-6-17(16)21(18)20(26)13-23(19,25)3/h12,17-19,21H,4-11,13-15H2,1-3H3/t17-,18-,19-,21+,23-/m0/s1", "smiles": "C[C@]12CC(=O)C3C(CCC4=CC5(CCC34)SCCS5)C1CCC21OCC(C)(C)CO1"}, {"compound_id": 3448829, "pref_name": "(2R,3S,3AS,9BR)-2-ETHYL-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMEN-3-YL ACETATE", "inchikey": "YUXYJJVKCWOLOW-KBXIAJHMSA-N", "inchi": "InChI=1S/C15H18O4/c1-3-12-14(18-9(2)16)15-13(19-12)11-7-5-4-6-10(11)8-17-15/h4-7,12-15H,3,8H2,1-2H3/t12-,13-,14+,15+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OC(=O)C"}, {"compound_id": 3237516, "pref_name": "CINOQUIDOX", "inchikey": "NEXBVZAHMLKKIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O3/c1-9-12(13(18)15-8-4-7-14)17(20)11-6-3-2-5-10(11)16(9)19/h2-3,5-6H,4,8H2,1H3,(H,15,18)", "smiles": "Cc1c(C(=O)NCCC#N)[n+]([O-])c2ccccc2[n+]1[O-]"}, {"compound_id": 3244331, "pref_name": "9-FLUORO-11\u00df,21-DIHYDROXY-16A,17-(ISOPROPYLIDENEDIOXY)PREGN-4-ENE-3,20-DIONE", "inchikey": "TZFZVQNBXVBQDC-UHFFFAOYSA-N", "inchi": "InChI=1/C24H33FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h9,15-17,19,26,28H,5-8,10-12H2,1-4H3", "smiles": "O=C1C=C2CCC3C4CC5OC(OC5(C(=O)CO)C4(C)CC(O)C3(F)C2(C)CC1)(C)C"}, {"compound_id": 3240761, "pref_name": "BENZATHINE PENICILLIN G", "inchikey": "BVGLIYRKPOITBQ-ANPZCEIESA-N", "inchi": "InChI=1S/2C16H18N2O4S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1", "smiles": "C(CNCc1ccccc1)NCc1ccccc1.CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(O)=O.CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(O)=O"}, {"compound_id": 3453490, "pref_name": "2-((6-CHLOROPYRIDIN-3-YL)METHOXY)-N-(4-(TRIFLUOROMETHYL)PHENYL)BENZAMIDE", "inchikey": "KBVFXKULPICNLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClF3N2O2/c21-18-10-5-13(11-25-18)12-28-17-4-2-1-3-16(17)19(27)26-15-8-6-14(7-9-15)20(22,23)24/h1-11H,12H2,(H,26,27)", "smiles": "FC(F)(F)c1ccc(NC(=O)c2ccccc2OCc3ccc(Cl)nc3)cc1"}, {"compound_id": 3197923, "pref_name": "BENZOIC ACID, 2-FORMYL-", "inchikey": "DYNFCHNNOHNJFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)", "smiles": "OC(=O)c1c(C=O)cccc1"}, {"compound_id": 3222698, "pref_name": "3-HYDROXYNONADECANENITRILE", "inchikey": "OAKBFDJZWOPGMA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)17-18-20/h19,21H,2-17H2,1H3", "smiles": "N#CCC(O)CCCCCCCCCCCCCCCC"}, {"compound_id": 3427970, "pref_name": "(E)-3-(4-NITRO-PHENYL)-ACRYLIC ACID ", "inchikey": "XMMRNCHTDONGRJ-ZZXKWVIFSA-N", "inchi": "InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3+", "smiles": "OC(=O)\\C=C\\c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3215390, "pref_name": "3-BUTEN-2-ONE, 4-(4-HYDROXY-3-METHOXYPHENYL)-", "inchikey": "AFWKBSMFXWNGRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+", "smiles": "COc1c(O)ccc(/C=C/C(=O)C)c1"}, {"compound_id": 3241119, "pref_name": "ALUMINATE (ALO21-), STRONTIUM (2:1)", "inchikey": "YFUCAPDICXHNJB-UHFFFAOYSA-N", "inchi": "InChI=1S/2Al.4O.2Sr/q2*+3;4*-2;2*+2", "smiles": "[O--].[O--].[O--].[O--].[Al+3].[Al+3].[Sr++].[Sr++]"}, {"compound_id": 3229461, "pref_name": "N-(4-{4-CYANO-2-[(FURAN-2-YL)METHYLIDENE]-5-OXO-2,5-DIHYDROFURAN-3-YL}PHENYL)BUTANE-1-SULFONAMIDE", "inchikey": "DESLCFKWTJEBGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O5S/c1-2-3-11-28(24,25)22-15-8-6-14(7-9-15)19-17(13-21)20(23)27-18(19)12-16-5-4-10-26-16/h4-10,12,22H,2-3,11H2,1H3", "smiles": "CCCCS(=O)(=O)Nc1ccc(cc1)C1=C(C#N)C(=O)OC1=Cc1ccco1"}, {"compound_id": 3224166, "pref_name": "4,4'-BIS(PHENYLSULPHONYL) DICHLORIDE", "inchikey": "OTFAWEIFBPUXOH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8Cl2O4S2/c13-19(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(14,17)18/h1-8H", "smiles": "O=S(=O)(Cl)C1=CC=C(C=C1)C=2C=CC(=CC2)S(=O)(=O)Cl"}, {"compound_id": 3443473, "pref_name": "(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-(BUTYLAMINO)BUTAN-2-YL)-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,12-DIYL DIACETATE", "inchikey": "OHAFQGLNKJTTCX-UJBOAYJISA-N", "inchi": "InChI=1S/C31H53NO4/c1-7-8-16-32-17-14-20(2)26-11-12-27-25-10-9-23-18-24(35-21(3)33)13-15-30(23,5)28(25)19-29(31(26,27)6)36-22(4)34/h20,23-29,32H,7-19H2,1-6H3/t20-,23-,24-,25+,26-,27+,28+,29+,30+,31-/m1/s1", "smiles": "CCCCNCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C)[C@]12C)OC(=O)C"}, {"compound_id": 3452411, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-BENZYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "WYDJZBVFPQAYBU-XOZDTIMBSA-N", "inchi": "InChI=1S/C26H34N2O2/c1-25-13-11-21-19(16-27-23-14-18(29)10-12-26(21,23)2)20(25)8-9-22(25)24(30)28-15-17-6-4-3-5-7-17/h3-7,14,19-22,27H,8-13,15-16H2,1-2H3,(H,28,30)/t19-,20-,21-,22+,25-,26+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)NCc5ccccc5"}, {"compound_id": 3427782, "pref_name": "1,1,1-TRIFLUOROTETRADECAN-2-ONE ", "inchikey": "YITLZXZDDFPMSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13(18)14(15,16)17/h2-12H2,1H3", "smiles": "CCCCCCCCCCCCC(=O)C(F)(F)F"}, {"compound_id": 3195756, "pref_name": "LEUPEPTIN", "inchikey": "GDBQQVLCIARPGH-CGZBRXJRSA-N", "inchi": "InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15?,16-,17?/m0/s1", "smiles": "CC(C)C[C@H](NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O"}, {"compound_id": 3434560, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-1-(3-HYDROXYPHENYL)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "AUWQPGXQSKKOHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27FN4O3S/c1-15-11-12-19(14-21(15)26)30(25(33)22-16(2)34-29-28-22)23(17-7-6-10-20(31)13-17)24(32)27-18-8-4-3-5-9-18/h6-7,10-14,18,23,31H,3-5,8-9H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3cccc(O)c3)C(=O)c4nnsc4C"}, {"compound_id": 3239002, "pref_name": "4-AMINO-1-NAPHTHOL HYDROCHLORIDE", "inchikey": "FDBQTRARWCKEJY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO.ClH/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;/h1-6,12H,11H2;1H", "smiles": "Cl.OC1=CC=C(N)C=2C=CC=CC12"}, {"compound_id": 3252075, "pref_name": "M-ETHOXYBENZALDEHYDE", "inchikey": "QZMGMXBYJZVAJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-11-9-5-3-4-8(6-9)7-10/h3-7H,2H2,1H3", "smiles": "CCOc1cc(C=O)ccc1"}, {"compound_id": 3219413, "pref_name": "N-((2-OXOIMIDAZOLIDIN-1-YL)METHYL)ACRYLAMIDE", "inchikey": "DJPBBQRCUOFFKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O2/c1-2-6(11)9-5-10-4-3-8-7(10)12/h2H,1,3-5H2,(H,8,12)(H,9,11)", "smiles": "C=CC(=O)NCN1CCNC1=O"}, {"compound_id": 3241374, "pref_name": "OCTAHYDRO-8,8-DIMETHYLNAPHTHALENE-1-METHYL ACETATE", "inchikey": "QCRQUQACRUIYDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-11(16)17-10-13-7-4-6-12-8-5-9-15(2,3)14(12)13/h13H,4-10H2,1-3H3", "smiles": "CC(=O)OCC1CCCC2=C1C(C)(C)CCC2"}, {"compound_id": 3437162, "pref_name": "3-(5-(4-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "NHVKDAPOOULASR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13FN4O2/c23-16-12-10-15(11-13-16)20-25-26-22(29-20)27-19(14-6-2-1-3-7-14)24-18-9-5-4-8-17(18)21(27)28/h1-13H", "smiles": "Fc1ccc(cc1)c2oc(nn2)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 2323686, "pref_name": "SAMIDORPHAN L-MALATE", "inchikey": "RARHXUAUPNYAJF-QSYGGRRVSA-N", "inchi": "InChI=1S/C21H26N2O4.C4H6O5/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12;5-2(4(8)9)1-3(6)7/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26);2,5H,1H2,(H,6,7)(H,8,9)/t16-,20-,21-;2-/m10/s1", "smiles": "NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3.O=C(O)C[C@H](O)C(=O)O"}, {"compound_id": 3215048, "pref_name": "3-(2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)METHACRYLALDEHYDE", "inchikey": "LLJNTMFCLMRXSC-NTMALXAHSA-N", "inchi": "InChI=1/C13H20O/c1-10(9-14)8-12-11(2)6-5-7-13(12,3)4/h8-9,12H,2,5-7H2,1,3-4H3", "smiles": "O=CC(=CC1C(=C)CCCC1(C)C)C"}, {"compound_id": 3208683, "pref_name": "1,5-DIHYDRO-4,5-DIPHENYL-2H-IMIDAZOL-2-ONE", "inchikey": "UXKWMBYYIUTXCY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12N2O/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10,13H,(H,16,18)", "smiles": "O=C1N=C(C=2C=CC=CC2)C(N1)C=3C=CC=CC3"}, {"compound_id": 3446893, "pref_name": 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"InChI=1S/C16H17N3O4S/c1-12-4-10-15(11-5-12)24(22,23)17-16(18(2)3)13-6-8-14(9-7-13)19(20)21/h4-11H,1-3H3/b17-16-", "smiles": "CN(C)\\C(=N/S(=O)(=O)c1ccc(C)cc1)\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3222211, "pref_name": "5-NITRO-2-THENOYLHYDRAZIDE", "inchikey": "HYYOPSIKJXWRID-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5N3O3S/c6-7-5(9)3-1-2-4(12-3)8(10)11/h1-2H,6H2,(H,7,9)", "smiles": "O=C(NN)C=1SC(=CC1)N(=O)=O"}, {"compound_id": 3453241, "pref_name": "(Z)-2-(4',5'-METHYLENEDIOXYPHENYL)-1-(3,4,5-TRIMETHOXYPHENYL)ETHENE", "inchikey": "RRQWBHRZUHTDSJ-PLNGDYQASA-N", "inchi": "InChI=1S/C18H18O5/c1-19-16-9-13(10-17(20-2)18(16)21-3)5-4-12-6-7-14-15(8-12)23-11-22-14/h4-10H,11H2,1-3H3/b5-4-", "smiles": "COc1cc(\\C=C/c2ccc3OCOc3c2)cc(OC)c1OC"}, {"compound_id": 3436141, "pref_name": "1-(2,4-DIFLUOROPHENYL)-3-(3-NITROPHENYL)PROPANE-1,3-DIONE", "inchikey": "LWRPRWFDKFCWFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F2NO4/c16-10-4-5-12(13(17)7-10)15(20)8-14(19)9-2-1-3-11(6-9)18(21)22/h1-7H,8H2", "smiles": 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EO", "inchikey": "UDKGNBSHZHBTNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H72O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-40-21-23-42-25-27-44-29-31-46-32-30-45-28-26-43-24-22-41-20-18-36(39)47-34-35(38)33-37/h35,37-38H,2-34H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3211615, "pref_name": "STIGMASTANE-3-\u00df-OL", "inchikey": "LGJMUZUPVCAVPU-KZXGMYDKSA-N", "inchi": "InChI=1/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3", "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C"}, {"compound_id": 3202585, "pref_name": "1-METHYLUNDECYL ACRYLATE", "inchikey": "XQACRXVFENATBU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-4-6-7-8-9-10-11-12-13-14(3)17-15(16)5-2/h5,14H,2,4,6-13H2,1,3H3", "smiles": "O=C(OC(C)CCCCCCCCCC)C=C"}, {"compound_id": 2318895, "pref_name": "MACOZINONE", "inchikey": "BJDZBXGJNBMCAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2", "smiles": "O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12"}, {"compound_id": 3448604, "pref_name": "DES-N-METHYLTHAXTOMIN C", "inchikey": "NBRLIEDDTJSMAU-HOTGVXAUSA-N", "inchi": "InChI=1S/C20H18N4O4/c25-19-15(9-12-5-2-1-3-6-12)22-20(26)16(23-19)10-13-11-21-14-7-4-8-17(18(13)14)24(27)28/h1-8,11,15-16,21H,9-10H2,(H,22,26)(H,23,25)/t15-,16-/m0/s1", "smiles": "[O-][N+](=O)c1cccc2[nH]cc(C[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC3=O)c12"}, {"compound_id": 3236291, "pref_name": "FELIPYRINE", "inchikey": "TYGVJQQISVEFSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O/c18-15-14(16-10-5-2-6-11-16)9-12-17(15)13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2", "smiles": "O=C1C(CCN1c2ccccc2)N3CCCCC3"}, {"compound_id": 2125230, "pref_name": "SEVELAMER CARBONATE", "inchikey": "PADGNZFOVSZIKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO.C3H7N.CH2O3/c4-1-3-2-5-3;1-2-3-4;2-1(3)4/h3H,1-2H2;2H,1,3-4H2;(H2,2,3,4)", "smiles": "C=CCN.ClCC1CO1.O=C(O)O"}, {"compound_id": 3220121, "pref_name": "3-[2-(1,5-DIOXO-1,5-DIHYDRONAPHTHALEN-2-YL)HYDRAZINYL]-4-HYDROXYBENZENE-1-SULFONIC ACID", "inchikey": "BNBSEAFANQAPGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O6S/c19-14-3-1-2-11-10(14)5-6-12(16(11)21)17-18-13-8-9(25(22,23)24)4-7-15(13)20/h1-8,17-18,20H,(H,22,23,24)", "smiles": "Oc1ccc(cc1NNC1=CC=C2C(=O)C=CC=C2C1=O)S(O)(=O)=O"}, {"compound_id": 2127755, "pref_name": "PEXACERFONT", "inchikey": "LBWQSAZEYIZZCE-SNVBAGLBSA-N", "inchi": "InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1", "smiles": "CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12"}, {"compound_id": 3217873, "pref_name": "(Z)-N-(2-HYDROXYETHYL)-N-[2-[(1-OXO-9-OCTADECENYL)AMINO]ETHYL]GLYCINE", "inchikey": "WZYZRBKYWZVNTR-KTKRTIGZSA-N", "inchi": "InChI=1/C24H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)25-18-19-26(20-21-27)22-24(29)30/h9-10,27H,2-8,11-22H2,1H3,(H,25,28)(H,29,30)", "smiles": "O=C(O)CN(CCO)CCNC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3437725, "pref_name": "2-CHLORO-3-[3-(5-CHLOROTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]-7-METHYLQUINOLINE", "inchikey": "GVAOFWPTUMEMSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl2N3S/c1-9-2-3-10-7-11(17(19)20-12(10)6-9)13-8-14(22-21-13)15-4-5-16(18)23-15/h2-7,13,21H,8H2,1H3", "smiles": "Cc1ccc2cc(C3CC(=NN3)c4ccc(Cl)s4)c(Cl)nc2c1"}, {"compound_id": 3209480, "pref_name": "DICAPTHON", "inchikey": "OTKXWJHPGBRXCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3", "smiles": "COP(=S)(OC)Oc1ccc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3450814, "pref_name": "6-ETHYL-2-(2-ISOPROPYL-5-METHYL-PHENOXY)-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "VUAIUVDMOPPYTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23O3PS/c1-5-15-7-9-18-16(11-15)12-20-23(24,21-18)22-19-10-14(4)6-8-17(19)13(2)3/h6-11,13H,5,12H2,1-4H3", "smiles": "CCc1ccc2OP(=S)(Oc3cc(C)ccc3C(C)C)OCc2c1"}, {"compound_id": 3446238, "pref_name": "METHYL 4-(7-METHOXY-3-PHENYL-1,8-NAPHTHYRIDIN-2-YL)PIPERAZINE-1-CARBOXYLATE", "inchikey": "FRNNHSGYGSJBNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O3/c1-27-18-9-8-16-14-17(15-6-4-3-5-7-15)20(23-19(16)22-18)24-10-12-25(13-11-24)21(26)28-2/h3-9,14H,10-13H2,1-2H3", "smiles": "COC(=O)N1CCN(CC1)c2nc3nc(OC)ccc3cc2c4ccccc4"}, {"compound_id": 3217902, "pref_name": "1,2,3,4,5-PENTABROMO-6-(2,4-DIBROMOPHENOXY)BENZENE", "inchikey": "GVNRIAPLVGNZPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7O/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H", "smiles": "BrC1=CC(Br)=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C=C1"}, {"compound_id": 3445958, "pref_name": "2-((4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXAMIDO)-3-PHENYLPROPANOIC ACID", "inchikey": "FYVHPADZKHBHBV-VBXAMQMISA-N", "inchi": "InChI=1S/C39H57NO4/c1-34(2)19-21-39(33(44)40-28(32(42)43)23-25-11-9-8-10-12-25)22-20-37(6)26(27(39)24-34)13-14-30-36(5)17-16-31(41)35(3,4)29(36)15-18-38(30,37)7/h8-13,27-31,41H,14-24H2,1-7H3,(H,40,44)(H,42,43)/t27-,28?,29-,30+,31-,36-,37+,38+,39-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)NC(Cc6ccccc6)C(=O)O"}, {"compound_id": 3214049, "pref_name": "EUPHROSIDE", "inchikey": "HDUJICSWDUDSBC-PGELYSMJSA-N", "smiles": "C[C@@]1(CC[C@]2([C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O"}, {"compound_id": 3433763, "pref_name": "2,3-DIOXOINDOLINE-5-SULFONIC ACID", "inchikey": "UBHYCFBVIXOJJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO5S/c10-7-5-3-4(15(12,13)14)1-2-6(5)9-8(7)11/h1-3H,(H,9,10,11)(H,12,13,14)", "smiles": "OS(=O)(=O)c1ccc2NC(=O)C(=O)c2c1"}, {"compound_id": 3217730, "pref_name": "DECAMETHYLENE DIBENZOATE", "inchikey": "JRQMQZLDGAFURO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30O4/c25-23(21-15-9-7-10-16-21)27-19-13-5-3-1-2-4-6-14-20-28-24(26)22-17-11-8-12-18-22/h7-12,15-18H,1-6,13-14,19-20H2", "smiles": "O=C(OCCCCCCCCCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3452500, "pref_name": "CIS-3-(3,4-DIMETHOXYPHENYL)-6-STYRYLCOUMARIN", "inchikey": "WQPDXCLEDLAZPT-HJWRWDBZSA-N", "inchi": "InChI=1S/C25H20O4/c1-27-23-13-11-19(16-24(23)28-2)21-15-20-14-18(10-12-22(20)29-25(21)26)9-8-17-6-4-3-5-7-17/h3-16H,1-2H3/b9-8-", "smiles": "COc1ccc(cc1OC)C2=Cc3cc(\\C=C/c4ccccc4)ccc3OC2=O"}, {"compound_id": 3450245, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)BENZO[D]OXAZOLE-6-CARBOHYDRAZIDE", "inchikey": "HXKRJMBNCQYBPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O3/c1-5-14-6-8-15(9-7-14)19(25)23-24(21(2,3)4)20(26)16-10-11-17-18(12-16)27-13-22-17/h6-13H,5H2,1-4H3,(H,23,25)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2ccc3ncoc3c2)C(C)(C)C"}, {"compound_id": 2320766, "pref_name": "(D)-SERINE", "inchikey": "MTCFGRXMJLQNBG-UWTATZPHSA-N", "inchi": "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1", "smiles": "N[C@H](CO)C(=O)O"}, {"compound_id": 3221082, "pref_name": "NONACOSANE", "inchikey": "IGGUPRCHHJZPBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3", "smiles": "C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC"}, {"compound_id": 3254737, "pref_name": "6-[5-AMINO-2-[(1-ETHYLPYRROLIDIN-2-YL)METHYLCARBAMOYL]-4-ETHYLSULFONYLPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID  (AMISULPRIDE-MET 27 -531)", "inchikey": "VIDWKFOQADJALF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H33N3O10S/c1-3-25-7-5-6-11(25)10-24-20(29)12-8-15(36(32,33)4-2)13(23)9-14(12)34-22-18(28)16(26)17(27)19(35-22)21(30)31/h8-9,11,16-19,22,26-28H,3-7,10,23H2,1-2H3,(H,24,29)(H,30,31)", "smiles": "S(=O)(c1c(N)cc(OC3OC(C(O)=O)C(O)C(O)C3O)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3241573, "pref_name": "ROQUEFORTINE C", "inchikey": "SPWSUFUPTSJWNG-JJUKSXGLSA-N", "inchi": "InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1", "smiles": "CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25"}, {"compound_id": 3219188, "pref_name": "TETRAHEXYLAMMONIUM IODIDE", "inchikey": "VRKHAMWCGMJAMI-UHFFFAOYSA-M", "inchi": "InChI=1/C24H52N.HI/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;/h5-24H2,1-4H3;1H/q+1;/p-1", "smiles": "[I-].CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC"}, {"compound_id": 3459632, "pref_name": "5-(2-PHENYLTHIAZOLE-4-YL)-1,3,4-OXADIAZOLE-2(3H)-THIONE", "inchikey": "ZBDHKQLMPKJZQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7N3OS2/c16-11-14-13-9(15-11)8-6-17-10(12-8)7-4-2-1-3-5-7/h1-6H,(H,14,16)", "smiles": "S=C1NN=C(O1)c2csc(n2)c3ccccc3"}, {"compound_id": 3452585, "pref_name": "10-(1-ALLYL-6-METHOXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3-METHYL-7,8-DIHYDROPYRANO[4,3-B]CHROMENE-1,9(6H,10H)-DIONE", "inchikey": "QPBYPYCGWMLIGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23NO6/c1-4-10-27-18-9-8-16(31-3)12-15(18)13-17(25(27)29)22-23-19(28)6-5-7-20(23)33-21-11-14(2)32-26(30)24(21)22/h4,8-9,11-13,22H,1,5-7,10H2,2-3H3", "smiles": "COc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C4=C(CCCC4=O)OC5=C3C(=O)OC(=C5)C"}, {"compound_id": 3453873, "pref_name": "4-PENTENYL(R)-(+)-2-[N-(1H-IMIDAZOL-1-YLCARBONYL)METHYLAMINO]BUTANOATE", "inchikey": "RSRVVKZOXCYALY-GFCCVEGCSA-N", "inchi": "InChI=1S/C14H21N3O3/c1-4-6-7-10-20-13(18)12(5-2)16(3)14(19)17-9-8-15-11-17/h4,8-9,11-12H,1,5-7,10H2,2-3H3/t12-/m1/s1", "smiles": "CC[C@@H](N(C)C(=O)n1ccnc1)C(=O)OCCCC=C"}, {"compound_id": 3256774, "pref_name": "3-(PERFLUORO(9-METHYLDECYL))-2-HYDROXYPROPYL DIHYDROGEN PHOSPHATE", "inchikey": "KUDKLDDNJRWOJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8F23O5P/c15-4(16,1-3(38)2-42-43(39,40)41)6(18,19)8(22,23)10(26,27)12(30,31)11(28,29)9(24,25)7(20,21)5(17,13(32,33)34)14(35,36)37/h3,38H,1-2H2,(H2,39,40,41)", "smiles": "C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(CO[P](=O)(O)O)O"}, {"compound_id": 3214407, "pref_name": "HEXYL OCTANOATE", "inchikey": "PBGWNXWNCSSXCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3", "smiles": "CCCCCCCC(=O)OCCCCCC"}, {"compound_id": 3205077, "pref_name": "BENZYL N-(1-CHLORO-2,2,2-TRIFLUOROETHYL)CARBAMATE", "inchikey": "MGDUFVWEIZNPGG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9ClF3NO2/c11-8(10(12,13)14)15-9(16)17-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16)", "smiles": "O=C(OCC=1C=CC=CC1)NC(Cl)C(F)(F)F"}, {"compound_id": 3260466, "pref_name": "ETHYL 2-METHOXYBENZOATE", "inchikey": "FNODWEPAWIJGPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-3-13-10(11)8-6-4-5-7-9(8)12-2/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1ccccc1OC"}, {"compound_id": 3244028, "pref_name": "2-(1-PIPERAZINYL)-N\u00c2\u00b7(2,6-DIMETHYLPHENYL)ACETAMIDE (DMPIPA)", "inchikey": "NJKRFQIWDJSYOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O/c1-11-4-3-5-12(2)14(11)16-13(18)10-17-8-6-15-7-9-17/h3-5,15H,6-10H2,1-2H3,(H,16,18)", "smiles": "Cc1cccc(C)c1NC(=O)CN1CCNCC1"}, {"compound_id": 3228670, "pref_name": "11-\u00df-HYDROXYPREGN-4-ENE-3,20-DIONE", "inchikey": "BFZHCUBIASXHPK-ATWVFEABSA-N", "inchi": "InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C"}, {"compound_id": 3447057, "pref_name": "2-ETHOXYETHYL 3-((2-CHLOROTHIAZOL-5-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "JEYPIECXQHANAI-ZHACJKMWSA-N", "inchi": "InChI=1S/C13H16ClN3O3S2/c1-3-19-4-5-20-12(18)10(6-15)11(21-2)16-7-9-8-17-13(14)22-9/h8,16H,3-5,7H2,1-2H3/b11-10+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cnc(Cl)s1)\\SC)\\C#N"}, {"compound_id": 3207349, "pref_name": "[D-ASP\u00b3,ADMADDA5]MC\u2010RR", "inchikey": "WFXCZYYAJSAVET-KZHDJXOLSA-N", "inchi": "InChI=1S/C49H73N13O13/c1-26(23-27(2)38(75-31(6)63)24-32-13-9-8-10-14-32)17-18-33-28(3)41(66)60-36(46(71)72)19-20-40(65)62(7)30(5)43(68)56-29(4)42(67)59-35(16-12-22-55-49(52)53)45(70)61-37(47(73)74)25-39(64)57-34(44(69)58-33)15-11-21-54-48(50)51/h8-10,13-14,17-18,23,27-29,33-38H,5,11-12,15-16,19-22,24-25H2,1-4,6-7H3,(H,56,68)(H,57,64)(H,58,69)(H,59,67)(H,60,66)(H,61,70)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,26-23+/t27-,28-,29+,33-,34-,35-,36+,37+,38-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@H](C)C1=O)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC(C)=O)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3216384, "pref_name": "1H-3-BENZAZEPINE, 2,3,4,5-TETRAHYDRO-2-(NITROMETHYLENE)-", "inchikey": "WBGHUVVRWWHCDW-DHZHZOJOSA-N", "inchi": "InChI=1S/C11H12N2O2/c14-13(15)8-11-7-10-4-2-1-3-9(10)5-6-12-11/h1-4,8,12H,5-7H2/b11-8+", "smiles": "[O-][N+](=O)C=C1/CC2=CC=CC=C2CCN1"}, {"compound_id": 3201844, "pref_name": "4-[(1-OXO-3-PHENYLALLYL)AMINO]BENZENESULPHONIC ACID", "inchikey": "WRSKRHBACBNALX-IZZDOVSWSA-N", "inchi": "InChI=1/C15H13NO4S/c17-15(11-6-12-4-2-1-3-5-12)16-13-7-9-14(10-8-13)21(18,19)20/h1-11H,(H,16,17)(H,18,19,20)", "smiles": "O=C(C=CC=1C=CC=CC1)NC2=CC=C(C=C2)S(=O)(=O)O"}, {"compound_id": 3460637, "pref_name": "1-(2-HYDROXYBENZYL)PIPERIDINIUM CHLORIDE", "inchikey": "LQXGZRGTMMFDFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO.ClH/c14-12-7-3-2-6-11(12)10-13-8-4-1-5-9-13;/h2-3,6-7,14H,1,4-5,8-10H2;1H", "smiles": "Cl.Oc1ccccc1CN2CCCCC2"}, {"compound_id": 3237941, "pref_name": "BENZOIC ACID, 2-[[(4-METHOXYPHENYL)METHYLENE]AMINO]-, METHYL ESTER", "inchikey": "VYSXJKIBCGUXTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO3/c1-19-13-9-7-12(8-10-13)11-17-15-6-4-3-5-14(15)16(18)20-2/h3-11H,1-2H3/b17-11-", "smiles": "COC(=O)c1c(cccc1)N=Cc1ccc(OC)cc1"}, {"compound_id": 3433196, "pref_name": "(DIMETHOXYPHOSPHORYL)METHYL 2-(3-(TRIFLUOROMETHYL)PHENOXY)ACETATE", "inchikey": "FJZDJMYMFUPDJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14F3O6P/c1-18-22(17,19-2)8-21-11(16)7-20-10-5-3-4-9(6-10)12(13,14)15/h3-6H,7-8H2,1-2H3", "smiles": "COP(=O)(COC(=O)COc1cccc(c1)C(F)(F)F)OC"}, {"compound_id": 3237661, "pref_name": "BENZENAMINE, N,N,3,5-TETRAMETHYL-", "inchikey": "NBFRQCOZERNGEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-8-5-9(2)7-10(6-8)11(3)4/h5-7H,1-4H3", "smiles": "CN(C)c1cc(C)cc(C)c1"}, {"compound_id": 2133062, "pref_name": "FEXOFENADINE", "inchikey": "RWTNPBWLLIMQHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)", "smiles": "CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1"}, {"compound_id": 3199999, "pref_name": "1-CHLORO-1,2-DIFLUOROETHYLENE", "inchikey": "CJENPNUXCMYXPT-UPHRSURJSA-N", "inchi": "InChI=1/C2HClF2/c3-2(5)1-4/h1H", "smiles": "FC=C(F)Cl"}, {"compound_id": 3252179, "pref_name": "2,2',4,5,5'-PENTABROMOBIPHENYL", "inchikey": "OELBLPCWLAWABI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H", "smiles": "BrC1=CC=C(Br)C(=C1)C1=CC(Br)=C(Br)C=C1Br;Brc1ccc(Br)c(c1)c2cc(Br)c(Br)cc2Br;C1=CC(=C(C=C1Br)C2=CC(=C(C=C2Br)Br)Br)Br"}, {"compound_id": 3435980, "pref_name": "1-(3-(5-HYDROXYBENZOFURAN-2-YL)-5-(3-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-(6H-INDOLO[2,3-B]QUINOXALIN-6-YL)ETHANONE", "inchikey": "IQYQLECUHNGRCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H22N6O5/c40-22-12-13-29-20(15-22)16-30(44-29)26-17-28(19-6-5-7-21(14-19)39(42)43)38(36-26)31(41)18-37-27-11-4-1-8-23(27)32-33(37)35-25-10-3-2-9-24(25)34-32/h1-16,28,40H,17-18H2", "smiles": "Oc1ccc2oc(cc2c1)C3=NN(C(C3)c4cccc(c4)[N+](=O)[O-])C(=O)Cn5c6ccccc6c7nc8ccccc8nc57"}, {"compound_id": 3224437, "pref_name": "4-PHENYL-1-(P-TOLYLSULPHONYL)PIPERIDIN-4-OL", "inchikey": "HXIDISDSNWNESD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO3S/c1-15-7-9-17(10-8-15)23(21,22)19-13-11-18(20,12-14-19)16-5-3-2-4-6-16/h2-10,20H,11-14H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N1CCC(O)(CC1)c1ccccc1"}, {"compound_id": 3225884, "pref_name": "2-OCTYL-1,3-DIOXOLANE", "inchikey": "AXDFTMWKPNDOPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-11-12-9-10-13-11/h11H,2-10H2,1H3", "smiles": "CCCCCCCCC1OCCO1"}, {"compound_id": 3226290, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-4-[[4-[(HYDROXYACETYL)AMINO]PHENYL]AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "XKTMLNDGXXMUDS-UHFFFAOYSA-M", "inchi": "InChI=1/C22H17N3O7S.Na/c23-20-16(33(30,31)32)9-15(24-11-5-7-12(8-6-11)25-17(27)10-26)18-19(20)22(29)14-4-2-1-3-13(14)21(18)28;/h1-9,24,26H,10,23H2,(H,25,27)(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(C=C4)NC(=O)CO)=C13)S(=O)(=O)[O-]"}, {"compound_id": 2320626, "pref_name": "APRATASTAT", "inchikey": "MAVDNGWEBZTACC-HNNXBMFYSA-N", "inchi": "InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1", "smiles": "CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO"}, {"compound_id": 3203620, "pref_name": "2-AMINO-2-DEOXY-D-GLUCONIC ACID", "inchikey": "UFYKDFXCZBTLOO-TXICZTDVSA-N", "inchi": "InChI=1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)", "smiles": "O=C(O)C(N)C(O)C(O)C(O)CO"}, {"compound_id": 3254221, "pref_name": "(3\u00df,5\u00df)-3,5,14,19-TETRAHYDROXYCARD-20(22)-ENOLIDE", "inchikey": "ZNDMLUUNNNHNKC-HZXDTFASSA-N", "inchi": "InChI=1/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(O)CCC5(CO)C4CCC23C"}, {"compound_id": 3438962, "pref_name": "2-(6-OXO-1,6-DIHYDROPYRIDAZIN-3-YLOXY)BENZAMIDE", "inchikey": "ZXTBYGRNPOWTIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N3O3/c12-11(16)7-3-1-2-4-8(7)17-10-6-5-9(15)13-14-10/h1-6H,(H2,12,16)(H,13,15)", "smiles": "NC(=O)c1ccccc1OC2=NNC(=O)C=C2"}, {"compound_id": 3258807, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 10 EO", "inchikey": "PMHZXRQXYOAJNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H76O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-39-20-22-41-24-26-43-28-30-45-32-34-47-36-37-48-35-33-46-31-29-44-27-25-42-23-21-40-19-17-38/h38H,2-37H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3245874, "pref_name": "4-[(BENZYL)AMINO]BUTYRONITRILE", "inchikey": "NZJWITSLFKTATC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14N2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,9-10H2", "smiles": "N#CCCCNCc1ccccc1"}, {"compound_id": 3214450, "pref_name": "1,2,3,3-TETRACHLOROPROPENE", "inchikey": "JUGQRTGGLWOBPG-UHFFFAOYSA-N", "inchi": "InChI=1/C3H2Cl4/c4-1-2(5)3(6)7/h1,3H", "smiles": "ClC=C(Cl)C(Cl)Cl"}, {"compound_id": 3440079, "pref_name": "[4-(3-BROMOPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE", "inchikey": "WXUOWIIWIUPOAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrN2OS/c1-11-15(17(22)12-6-3-2-4-7-12)16(21-18(23)20-11)13-8-5-9-14(19)10-13/h2-10,16H,1H3,(H2,20,21,23)", "smiles": "CC1=C(C(NC(=S)N1)c2cccc(Br)c2)C(=O)c3ccccc3"}, {"compound_id": 3205011, "pref_name": "6'-[ETHYL(P-TOLYL)AMINO]-3'-METHYL-2'-[(P-TOLYL)AMINO]SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "NBGXBMYIFVBGPM-UHFFFAOYSA-N", "inchi": "InChI=1/C37H32N2O3/c1-5-39(27-16-12-24(3)13-17-27)28-18-19-31-35(21-28)41-34-20-25(4)33(38-26-14-10-23(2)11-15-26)22-32(34)37(31)30-9-7-6-8-29(30)36(40)42-37/h6-22,38H,5H2,1-4H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NC5=CC=C(C=C5)C)C)N(C6=CC=C(C=C6)C)CC)C=7C=CC=CC17"}, {"compound_id": 3430007, "pref_name": "1-(5-METHYLPYRIDIN-2-YL)-3-(2-(PYRIDIN-2-YL)ETHYL)THIOUREA ", "inchikey": "NDQKCHYSWLGKCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4S/c1-11-5-6-13(17-10-11)18-14(19)16-9-7-12-4-2-3-8-15-12/h2-6,8,10H,7,9H2,1H3,(H2,16,17,18,19)", "smiles": "Cc1ccc(NC(=S)NCCc2ccccn2)nc1"}, {"compound_id": 3249544, "pref_name": "3-(AMINOMETHYL)PYROCATECHOL", "inchikey": "OALRPMSYTYFUEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H,4,8H2", "smiles": "NCc1c(O)c(O)ccc1"}, {"compound_id": 3445534, "pref_name": "(Z)-5-(2-(4-CHLORO-BENZYLSULFANYL)-4-CHLORO-THIAZOL-5-YL-METHYLENE)-3-(4-NITROBENZYL)-THIAZOLIDINE-2,4-DIONE", "inchikey": "QRDUIQGZEAIKLD-MFOYZWKCSA-N", "inchi": "InChI=1S/C21H13Cl2N3O4S3/c22-14-5-1-13(2-6-14)11-31-20-24-18(23)16(32-20)9-17-19(27)25(21(28)33-17)10-12-3-7-15(8-4-12)26(29)30/h1-9H,10-11H2/b17-9-", "smiles": "[O-][N+](=O)c1ccc(CN2C(=O)S\\C(=C/c3sc(SCc4ccc(Cl)cc4)nc3Cl)\\C2=O)cc1"}, {"compound_id": 3199075, "pref_name": "2,4-TRIDECADIENAL", "inchikey": "CMKUXOGSJXLFFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h9-13H,2-8H2,1H3/b10-9+,12-11+", "smiles": "CCCCCCCC/C=C/C=C/C=O"}, {"compound_id": 3226793, "pref_name": "TETRACOSANOIC ACID", "inchikey": "QZZGJDVWLFXDLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3207158, "pref_name": "3,4,5-TRIETHOXYBENZOIC ACID", "inchikey": "YCENSLDYFDZUMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5/c1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3/h7-8H,4-6H2,1-3H3,(H,14,15)", "smiles": "CCOc1cc(cc(OCC)c1OCC)C(=O)O"}, {"compound_id": 3259640, "pref_name": "METHYL 4-[(4-CHLOROPHENYL)METHYLAMINO]BENZOATE", "inchikey": "JNZACWQJAWXQKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14ClNO2/c1-19-15(18)12-4-8-14(9-5-12)17-10-11-2-6-13(16)7-3-11/h2-9,17H,10H2,1H3", "smiles": "O=C(OC)C1=CC=C(C=C1)NCC2=CC=C(Cl)C=C2"}, {"compound_id": 3456068, "pref_name": "(E)-N-METHOXY-2-(5-METHYL-5-PROPYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "MIAMDUVEHXUMOI-RIYZIHGNSA-N", "inchi": "InChI=1S/C11H16N4O3/c1-4-5-11(2)6-9(15-18-11)13-10(16)8(7-12)14-17-3/h4-6H2,1-3H3,(H,13,15,16)/b14-8+", "smiles": "CCCC1(C)CC(=NO1)NC(=O)\\C(=N\\OC)\\C#N"}, {"compound_id": 3436869, "pref_name": "2-CHLORO-2',4',6'-TRIHYDROXYCHALCONE", "inchikey": "WTKDVGIOVYCWEO-AATRIKPKSA-N", "inchi": "InChI=1S/C15H11ClO4/c16-11-4-2-1-3-9(11)5-6-12(18)15-13(19)7-10(17)8-14(15)20/h1-8,17,19-20H/b6-5+", "smiles": "Oc1cc(O)c(C(=O)\\C=C\\c2ccccc2Cl)c(O)c1"}, {"compound_id": 3236269, "pref_name": "ETHYL 2-(3-FORMYL-4-ISOBUTOXYPHENYL)-4-METHYLTHIAZOLE-5-CARBOXYLATE", "inchikey": "AIQMFFCWDAIGNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3", "smiles": "CCOC(=O)c1sc(nc1C)-c1ccc(OCC(C)C)c(C=O)c1"}, {"compound_id": 3442428, "pref_name": "(4-ETHYLBENZYL)DIMETHYL(TETRADECYL)PHOSPHONIUM CHLORIDE", "inchikey": "UXFMBACSHMFWOH-UHFFFAOYSA-M", "inchi": "InChI=1S/C25H46P.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-22-26(3,4)23-25-20-18-24(6-2)19-21-25;/h18-21H,5-17,22-23H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCC[P+](C)(C)Cc1ccc(CC)cc1"}, {"compound_id": 3195912, "pref_name": "TETRACOSYL 5-OXO-L-PROLINATE", "inchikey": "GNYRACNVVQQBII-MHZLTWQESA-N", "inchi": 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"[Cl-].N=1C=2C=CC(=CC2[O+]=C3C=C(N)C=4C=CC=CC4C13)N(CC)CC"}, {"compound_id": 3223756, "pref_name": "TRIMETHYL[1-METHYL-1-[(2-METHYL-1-OXOALLYL)OXY]ETHYLAMMONIUM CHLORIDE", "inchikey": "XHJXGQDUHOUDFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20NO2/c1-8(2)9(12)13-10(3,4)11(5,6)7/h1H2,2-7H3/q+1", "smiles": "[Cl-].CC(=C)C(=O)OC(C)(C)[N+](C)(C)C"}, {"compound_id": 2126394, "pref_name": "DAPIVIRINE", "inchikey": "ILAYIAGXTHKHNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)", "smiles": "Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1"}, {"compound_id": 2318919, "pref_name": "DEUCRAVACITINIB", "inchikey": "BZZKEPGENYLQSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)", "smiles": "CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC"}, {"compound_id": 3454368, "pref_name": "N,N,4-TRIMETHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "QECPBRHHLRSESG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9Cl3N4/c1-4-11-5(7(8,9)10)13-6(12-4)14(2)3/h1-3H3", "smiles": "CN(C)c1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3246956, "pref_name": "2-ETHYLHEXYL ISODECYL ADIPATE", "inchikey": "HOSZAPIFYRKHAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O4/c1-5-7-16-22(6-2)20-28-24(26)18-13-12-17-23(25)27-19-14-10-8-9-11-15-21(3)4/h21-22H,5-20H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)CCCCC(=O)OCCCCCCCC(C)C"}, {"compound_id": 3232613, "pref_name": "NERBACADOL", "inchikey": "ZWNGSOLJLMBZFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-8-9(7-11-14-8)10(13)12-5-3-2-4-6-12/h7H,2-6H2,1H3", "smiles": "Cc1oncc1C(=O)N2CCCCC2"}, {"compound_id": 3260075, "pref_name": "TRICYCLO(3.3.1.13,7)DEC-1-YLACETIC ACID", "inchikey": "AOTQGWFNFTVXNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)/t8-,9+,10-,12-", "smiles": "[O-]C(=O)CC12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3258560, "pref_name": "1H-INDOLE-1-PROPANENITRILE, 2-PHENYL-", "inchikey": "DOMRPZRFDJPHCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2/c18-11-6-12-19-16-10-5-4-9-15(16)13-17(19)14-7-2-1-3-8-14/h1-5,7-10,13H,6,12H2", "smiles": "N#CCCn1c(cc2c1cccc2)c1ccccc1"}, {"compound_id": 3259589, "pref_name": "PERFLUOROOCTYLPHOSPHORIC ACID (PFOPA)", "inchikey": "CPRNWMZKNOIIML-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2F17O3P/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)", "smiles": "C(C(C(C(C(F)(F)P(=O)(O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3208060, "pref_name": "SODIUM 5-[(4-NITROPHENYL)AZO]SALICYLATE", "inchikey": "HXKKTXMJSVFQSL-UHFFFAOYSA-M", "inchi": "InChI=1/C13H9N3O5.Na/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21;/h1-7,17H,(H,18,19);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)[N+](=O)[O-])=CC=C1O"}, {"compound_id": 3253117, "pref_name": "THYMIDINE 3',5'-DIBENZOATE", "inchikey": "SNKWLBSAKXIYKF-XUVXKRRUSA-N", "inchi": "InChI=1S/C24H22N2O7/c1-15-13-26(24(30)25-21(15)27)20-12-18(33-23(29)17-10-6-3-7-11-17)19(32-20)14-31-22(28)16-8-4-2-5-9-16/h2-11,13,18-20H,12,14H2,1H3,(H,25,27,30)/t18-,19+,20+/m0/s1", "smiles": "Cc1cn(C2CC(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O"}, {"compound_id": 3243318, "pref_name": "BENZENESULFONIC ACID, OXYBIS[DODECYL-", "inchikey": "FEPZPXGUGSBEPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-21-23-31-25-27-33(44(37,38)39)29-35(31)43-36-30-34(45(40,41)42)28-26-32(36)24-22-20-18-16-14-12-10-8-6-4-2/h25-30H,3-24H2,1-2H3,(H,37,38,39)(H,40,41,42)", "smiles": "CCCCCCCCCCCCc1ccc(cc1Oc2cc(ccc2CCCCCCCCCCCC)[S](O)(=O)=O)[S](O)(=O)=O"}, {"compound_id": 3438593, "pref_name": "1-[(4-FLUOROPHENYL)(4-METHOXYPHENYL)METHYL]NAPHTHALEN-2-OL", "inchikey": "VSBNFIPZVRTYHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19FO2/c1-27-20-13-8-18(9-14-20)23(17-6-11-19(25)12-7-17)24-21-5-3-2-4-16(21)10-15-22(24)26/h2-15,23,26H,1H3", "smiles": "COc1ccc(cc1)C(c2ccc(F)cc2)c3c(O)ccc4ccccc34"}, {"compound_id": 3201471, "pref_name": "FLUDROCORTISONE", "inchikey": "AAXVEMMRQDVLJB-BULBTXNYSA-N", "inchi": "InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F"}, {"compound_id": 3432125, "pref_name": "SID22414386 ", "inchikey": "OTVNXYQKOLOLGW-HWKANZROSA-N", "inchi": "InChI=1S/C14H11NO3/c16-12(11-2-1-7-15-11)5-3-10-4-6-13-14(8-10)18-9-17-13/h1-8,15H,9H2/b5-3+", "smiles": "O=C(\\C=C\\c1ccc2OCOc2c1)c3ccc[nH]3"}, {"compound_id": 3435368, "pref_name": "4-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BUTOXY)PHENYL DIMETHYLCARBAMATE", "inchikey": "FMPQHCUPAFMHBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22F3NO4/c1-24(2)19(25)28-18-11-9-17(10-12-18)27-14-4-3-13-26-16-7-5-15(6-8-16)20(21,22)23/h5-12H,3-4,13-14H2,1-2H3", "smiles": "CN(C)C(=O)Oc1ccc(OCCCCOc2ccc(cc2)C(F)(F)F)cc1"}, {"compound_id": 3256817, "pref_name": "2-CHLORO-N-(2-(2-OXO-1-IMIDAZOLIDINYL)ETHYL)ACETAMIDE", "inchikey": "WWPDRTXZZHBFQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12ClN3O2/c8-5-6(12)9-1-3-11-4-2-10-7(11)13/h1-5H2,(H,9,12)(H,10,13)", "smiles": "ClCC(=O)NCCN1CCNC1=O"}, {"compound_id": 3209012, "pref_name": "1,3-DIOXOLANE-2-PROPYLAMINE", "inchikey": "STONKUXQDYRNTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c7-3-1-2-6-8-4-5-9-6/h6H,1-5,7H2", "smiles": "NCCCC1OCCO1"}, {"compound_id": 3220175, "pref_name": "CHLORONEB", "inchikey": "PFIADAMVCJPXSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3", "smiles": "COc1cc(Cl)c(OC)cc1Cl"}, {"compound_id": 3222207, "pref_name": "GLYCERYL TRISTEARATE", "inchikey": "DCXXMTOCNZCJGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3199425, "pref_name": "NOFECAINIDE", "inchikey": "KUHVZVZAYMLXGA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24N2O3/c1-14(2)21-12-16(23)13-25-20-18-11-7-6-10-17(18)19(24)22(20)15-8-4-3-5-9-15/h3-11,14,16,20-21,23H,12-13H2,1-2H3", "smiles": "O=C1C=2C=CC=CC2C(OCC(O)CNC(C)C)N1C=3C=CC=CC3"}, {"compound_id": 2128715, "pref_name": "XYLOMETAZOLINE", "inchikey": "HUCJFAOMUPXHDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)", "smiles": "Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1"}, {"compound_id": 3208915, "pref_name": "AMMONIUM 2,3-DIBROMOPROPYL SULPHATE", "inchikey": "NUHVPBGWGITOKW-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6Br2O4S.H3N/c4-1-3(5)2-9-10(6,7)8;/h3H,1-2H2,(H,6,7,8);1H3", "smiles": "O=S(=O)([O-])OCC(Br)CBr.[NH4+]"}, {"compound_id": 3222592, "pref_name": "DIPENTYL OXALATE", "inchikey": "XAHVPYNDLCTDTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-3-5-7-9-15-11(13)12(14)16-10-8-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCCOC(=O)C(=O)OCCCCC"}, {"compound_id": 3213168, "pref_name": "1,1,3,3-TETRABUTYLUREA", "inchikey": "SNDGLCYYBKJSOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36N2O/c1-5-9-13-18(14-10-6-2)17(20)19(15-11-7-3)16-12-8-4/h5-16H2,1-4H3", "smiles": "CCCCN(CCCC)C(=O)N(CCCC)CCCC"}, {"compound_id": 3247894, "pref_name": "2-CHLORO-4-[(2-METHYL-1H-INDOL-3-YL)AZO]BENZONITRILE", "inchikey": "LCELEDSEURRAOS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11ClN4/c1-10-16(13-4-2-3-5-15(13)19-10)21-20-12-7-6-11(9-18)14(17)8-12/h2-8,19H,1H3", "smiles": "N#Cc1ccc(cc1Cl)N=Nc2c3ccccc3nc2C"}, {"compound_id": 3255935, "pref_name": "1-(4-CHLORO-2,5-DIMETHOXYPHENYL)-2-AMINOETHANE (2C-C)", "inchikey": "CGKQFIWIPSIVAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3", "smiles": "COc1cc(CCN)c(OC)cc1Cl"}, {"compound_id": 3255552, "pref_name": "BENZAMIDE, 3-AMINO-N-(3-AMINOPHENYL)-", "inchikey": "OMIOAPDWNQGXED-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O/c14-10-4-1-3-9(7-10)13(17)16-12-6-2-5-11(15)8-12/h1-8H,14-15H2,(H,16,17)", "smiles": "Nc1cc(ccc1)C(=O)Nc1cc(N)ccc1"}, {"compound_id": 3214421, "pref_name": "1-[(E)-[5-(4-CHLOROPHENYL)FURAN-2-YL]METHYLIDENEAMINO]-3-(4-PIPERAZIN-1-YLBUTYL)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "XNIVKBOABXGBLB-MFKUBSTISA-N", "inchi": "InChI=1S/C22H26ClN5O3/c23-18-5-3-17(4-6-18)20-8-7-19(31-20)15-25-28-16-21(29)27(22(28)30)12-2-1-11-26-13-9-24-10-14-26/h3-8,15,24H,1-2,9-14,16H2/b25-15+", "smiles": "C(CCN1C(=O)CN(C1=O)/N=C/c1ccc(c2ccc(cc2)Cl)o1)CN1CCNCC1"}, {"compound_id": 3201951, "pref_name": "3\u00df-HYDROXY-2\u00df,16\u00df-DIPIPERIDINO-5-A-ANDROSTAN-17-ONE", "inchikey": "KUCISTFXMDQUHG-UHFFFAOYSA-N", "inchi": "InChI=1/C29H48N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-26,32H,3-19H2,1-2H3", "smiles": "O=C1C(N2CCCCC2)CC3C4CCC5CC(O)C(N6CCCCC6)CC5(C)C4CCC13C"}, {"compound_id": 3213891, "pref_name": "BIS[2-[BIS(2-HYDROXYETHYL)AMINO]ETHYL] 2-OCTADECENYLSUCCINATE", "inchikey": "JMFYUZLJZPUUKG-UHFFFAOYSA-N", "inchi": "InChI=1/C34H66N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(34(42)44-30-24-36(21-27-39)22-28-40)31-33(41)43-29-23-35(19-25-37)20-26-38/h16-17,32,37-40H,2-15,18-31H2,1H3", "smiles": "O=C(OCCN(CCO)CCO)CC(C(=O)OCCN(CCO)CCO)CC=CCCCCCCCCCCCCCCC"}, {"compound_id": 3255546, "pref_name": "3-CHLORO-4,4-DIMETHYL-2-OXAZOLIDINONE", "inchikey": "HUPNLWZFGMGNKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8ClNO2/c1-5(2)3-9-4(8)7(5)6/h3H2,1-2H3", "smiles": "CC1(C)COC(=O)N1Cl"}, {"compound_id": 3231412, "pref_name": "1-(BROMOPHENYLMETHYL)-4-(ETHYLSULPHONYL)BENZENE", "inchikey": "MCLAVHQBTIMMCD-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15BrO2S/c1-2-19(17,18)14-10-8-13(9-11-14)15(16)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)C(Br)C=2C=CC=CC2)CC"}, {"compound_id": 2124556, "pref_name": "MAPROTILINE HYDROCHLORIDE", "inchikey": "NZDMFGKECODQRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N.ClH/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20;/h2-5,7-10,15,21H,6,11-14H2,1H3;1H", "smiles": "CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl"}, {"compound_id": 3212894, "pref_name": "3,5-DI-ISOPROPYL-1,2,4-TRITHIOLANE", "inchikey": "QCTAPVCDZUSECS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16S3/c1-5(2)7-9-8(6(3)4)11-10-7/h5-8H,1-4H3", "smiles": "CC(C)C1SC(SS1)C(C)C"}, {"compound_id": 3258923, "pref_name": "2,3,5,6-TETRACHLORO-4-(METHYLSULFONYL)PYRIDINE", "inchikey": "NMCCNOZOBBWFMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl4NO2S/c1-14(12,13)4-2(7)5(9)11-6(10)3(4)8/h1H3", "smiles": "CS(=O)(=O)c1c(Cl)c(Cl)nc(Cl)c1Cl"}, {"compound_id": 3221783, "pref_name": "P-METHYLCINNAMONITRILE", "inchikey": "WHECQDVQLPVCRX-NSCUHMNNSA-N", "inchi": "InChI=1/C10H9N/c1-9-4-6-10(7-5-9)3-2-8-11/h2-7H,1H3", "smiles": "N#CC=CC1=CC=C(C=C1)C"}, {"compound_id": 3207404, "pref_name": "SODIUM 4-[4-[(3-CHLORO-2-HYDROXY-5-NITROPHENYL)AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "RDHAIEOCNXBZAH-UHFFFAOYSA-M", "inchi": "InChI=1/C16H12ClN5O7S.Na/c1-8-14(19-18-13-7-10(22(25)26)6-12(17)15(13)23)16(24)21(20-8)9-2-4-11(5-3-9)30(27,28)29;/h2-7,14,23H,1H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC(Cl)=C2O)[N+](=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-]"}, {"compound_id": 3200965, "pref_name": "CYCLOUNDECANECARBOXYLIC ACID", "inchikey": "BHECNPOVJVTHKS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c13-12(14)11-9-7-5-3-1-2-4-6-8-10-11/h11H,1-10H2,(H,13,14)", "smiles": "O=C(O)C1CCCCCCCCCC1"}, {"compound_id": 3236529, "pref_name": "3-DIMETHYLAMINOPHENOL", "inchikey": "MESJRHHDBDCQTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3", "smiles": "CN(C)c1cccc(O)c1"}, {"compound_id": 3206666, "pref_name": "DIMER IMIDACLOPRID", "inchikey": "UQRNTNGXYVMINF-KBAYOESNSA-N", "inchi": "InChI=1S/C18H20Cl2N8O2/c19-13-3-1-11(5-21-13)7-27-9-15(29)23-17(27)25-18(26-17)24-16(30)10-28(18)8-12-2-4-14(20)22-6-12/h1-6,15,23,25-26,29H,7-10H2,(H,24,30)", "smiles": "OC1CN(Cc2ccc(Cl)nc2)C2(NC3(N2)NC(=O)CN3Cc2ccc(Cl)nc2)N1"}, {"compound_id": 3198538, "pref_name": "DISODIUM 4-HYDROXY-3-[[2-METHOXY-5-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENESULPHONATE", "inchikey": "UKICZMCNHZQNQO-UHFFFAOYSA-L", "inchi": "InChI=1/C19H18N2O11S3.2Na/c1-31-17-7-6-12(33(23,24)9-8-32-35(28,29)30)10-15(17)20-21-16-11-18(34(25,26)27)13-4-2-3-5-14(13)19(16)22;;/h2-7,10-11,22H,8-9H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(OC)C(N=NC=2C=C(C=3C=CC=CC3C2O)S(=O)(=O)[O-])=C1"}, {"compound_id": 3253675, "pref_name": "BENZOPHENONE, 2',5-DICHLORO-2-METHYLAMINO-", "inchikey": "DQYHYPVCQHTLRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO/c1-17-13-7-6-9(15)8-11(13)14(18)10-4-2-3-5-12(10)16/h2-8,17H,1H3", "smiles": "CNc1c(cc(Cl)cc1)C(=O)c1c(Cl)cccc1"}, {"compound_id": 3193532, "pref_name": "ALPHA-OXOFURAN-2-ACETIC ACID", "inchikey": "IXVPCJUAKDVYKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4O4/c7-5(6(8)9)4-2-1-3-10-4/h1-3H,(H,8,9)", "smiles": "OC(=O)C(=O)c1ccco1"}, {"compound_id": 3232718, "pref_name": "1,3-INDANDIONE, 2-(3,4-DIMETHOXYPHENACYL)-2-HYDROXY-", "inchikey": "JHBFGEOIOJLSIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O6/c1-24-15-8-7-11(9-16(15)25-2)14(20)10-19(23)17(21)12-5-3-4-6-13(12)18(19)22/h3-9,23H,10H2,1-2H3", "smiles": "COc1c(OC)cc(cc1)C(=O)CC1(O)C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3257704, "pref_name": "DIETHYL (2-CHLORO-5-NITROBENZOYL)MALONATE", "inchikey": "DGWXMMOJNMGHRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNO7/c1-3-22-13(18)11(14(19)23-4-2)12(17)9-7-8(16(20)21)5-6-10(9)15/h5-7,11H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(C(=O)OCC)C(=O)c1c(Cl)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3217918, "pref_name": "4,5-EPIMINOPHENANTHRENE", "inchikey": "VQOUCGZKKPJLGH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9N/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-12/h1-8,15H", "smiles": "C=1C=C2C=CC3=CC=CC=4NC(C1)=C2C34"}, {"compound_id": 3255230, "pref_name": "3-BENZOYLPYRIDINE", "inchikey": "RYMBAPVTUHZCNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9H", "smiles": "O=C(c1ccccc1)c1cccnc1"}, {"compound_id": 3221710, "pref_name": "4-AZIDO-1-FLUORO-2-NITROBENZENE", "inchikey": "VCTBSHQJICJJFV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3FN4O2/c7-5-2-1-4(9-10-8)3-6(5)11(12)13/h1-3H", "smiles": "[N-]=[N+]=NC1=CC=C(F)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3450625, "pref_name": "3-NITRO-N-(4-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "LMSKADWWFBBOPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N2O4S/c14-13(15,16)9-4-6-10(7-5-9)17-23(21,22)12-3-1-2-11(8-12)18(19)20/h1-8,17H", "smiles": "[O-][N+](=O)c1cccc(c1)S(=O)(=O)Nc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3432678, "pref_name": "ETHYL 2-(6-BROMO-5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)BENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "GXPKMCQNXYDPIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18BrN3O4S2/c1-5-24-13(22)8-26-15-19-10-7-11(9(18)6-12(10)27-15)21-16(23)25-14(20-21)17(2,3)4/h6-7H,5,8H2,1-4H3", "smiles": "CCOC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Br)cc2s1"}, {"compound_id": 3203360, "pref_name": "PROPANEDINITRILE, [[4-[[2-(4-CYCLOHEXYLPHENOXY)ETHYL]ETHYLAMINO]-2-METHYLPHENYL]METHYLENE]-", "inchikey": "NQAJBKZEQYYFGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31N3O/c1-3-30(26-12-9-25(21(2)17-26)18-22(19-28)20-29)15-16-31-27-13-10-24(11-14-27)23-7-5-4-6-8-23/h9-14,17-18,23H,3-8,15-16H2,1-2H3", "smiles": "CCN(CCOc1ccc(cc1)C1CCCCC1)c1ccc(C=C(C#N)C#N)c(C)c1"}, {"compound_id": 3431918, "pref_name": "2-(PHENYLAMINO)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE ", "inchikey": "QKBKHEXTRJTLCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N2O2/c21-17-14-10-4-6-12-7-5-11-15(16(12)14)18(22)20(17)19-13-8-2-1-3-9-13/h1-11,19H", "smiles": "O=C1N(Nc2ccccc2)C(=O)c3cccc4cccc1c34"}, {"compound_id": 3210519, "pref_name": "BENZAMIDE, N-[5-[[4-[BIS[2-(BENZOYLOXY)ETHYL]AMINO]PHENYL]AZO]-2-[[2-METHYL-4-[(2-METHYLPHENYL)AZO]PHENYL]AZO]PHENYL]-", "inchikey": "AOYWYUOXPXVZRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H44N8O5/c1-36-14-12-13-21-45(36)56-55-42-24-28-46(37(2)34-42)57-58-47-29-25-43(35-48(47)52-49(60)38-15-6-3-7-16-38)54-53-41-22-26-44(27-23-41)59(30-32-63-50(61)39-17-8-4-9-18-39)31-33-64-51(62)40-19-10-5-11-20-40/h3-29,34-35H,30-33H2,1-2H3,(H,52,60)/b54-53+,56-55+,58-57?", "smiles": "Cc1ccccc1N=Nc1ccc(N=Nc2ccc(cc2NC(=O)c2ccccc2)N=Nc2ccc(cc2)N(CCOC(=O)c2ccccc2)CCOC(=O)c2ccccc2)c(C)c1"}, {"compound_id": 3444399, "pref_name": "(2R)-2,2'-(4-HYDROXY-5,7-DIOXO-5,7-DIHYDRO-2H-FURO[2,3-F]ISOINDOLE-2,6(3H)-DIYL)DIPROPANOIC ACID", "inchikey": "VQOAQUIDELNUAB-ZZCQVLGYSA-N", "inchi": "InChI=1S/C16H15NO8/c1-5(15(21)22)9-3-7-10(25-9)4-8-11(12(7)18)14(20)17(13(8)19)6(2)16(23)24/h4-6,9,18H,3H2,1-2H3,(H,21,22)(H,23,24)/t5-,6?,9?/m1/s1", "smiles": "C[C@H](C1Cc2c(O)c3C(=O)N(C(C)C(=O)O)C(=O)c3cc2O1)C(=O)O"}, {"compound_id": 3441348, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(3-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHYLTHIO)PYRIDAZIN-3(2H)-ONE", "inchikey": "KZLFOZSRYLGVSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClFN4O2S/c1-17(2,3)23-16(24)14(18)12(8-20-23)26-9-13-21-22-15(25-13)10-5-4-6-11(19)7-10/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2oc(nn2)c3cccc(F)c3"}, {"compound_id": 3206476, "pref_name": "MORPHOLINE, 4-(2,5-DIMETHOXY-4-NITROPHENYL)-", "inchikey": "IMMNPCLCFUZRHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O5/c1-17-11-8-10(14(15)16)12(18-2)7-9(11)13-3-5-19-6-4-13/h7-8H,3-6H2,1-2H3", "smiles": "COc1cc(N2CCOCC2)c(OC)cc1[N+](=O)[O-]"}, {"compound_id": 3447207, "pref_name": "ETHYL 1-(2-(3,5-DICHLOROPHENYL)PROPAN-2-YL)-4-METHYL-2-OXO-3-PHENYL-2,3-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "MMNPIPMUQMEGHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23Cl2NO3/c1-5-29-21(28)23(16-9-7-6-8-10-16)15(2)14-26(20(23)27)22(3,4)17-11-18(24)13-19(25)12-17/h6-14H,5H2,1-4H3", "smiles": "CCOC(=O)C1(C(=CN(C1=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C)c3ccccc3"}, {"compound_id": 3222984, "pref_name": "OXYBIS(METHYL-2,1-ETHANEDIYL) DIACRYLATE", "inchikey": "RNJVAUBBYGWVBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O5/c1-5-11(13)16-9(3)7-15-8-10(4)17-12(14)6-2/h5-6,9-10H,1-2,7-8H2,3-4H3", "smiles": "CC(COCC(C)OC(=O)C=C)OC(=O)C=C"}, {"compound_id": 2324570, "pref_name": "BELUMOSUDIL", "inchikey": "GKHIVNAUVKXIIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)", "smiles": "CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1"}, {"compound_id": 3203180, "pref_name": "METHYLCYCLOHEXYL PROPIONATE", "inchikey": "JOVZWOOOHJRNCD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-3-9(11)12-10(2)7-5-4-6-8-10/h3-8H2,1-2H3", "smiles": "O=C(OC1(C)CCCCC1)CC"}, {"compound_id": 3436364, "pref_name": "3-(1,3-DIMETHYL-2,4,6-PYRIMIDINETRIONE-5-YL)-5-(4-OXO-4H-1-BENZOPYRAN-3-YL)PYRAZOLE", "inchikey": "AKPYHRFFTKVUQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O5/c1-21-16(24)14(17(25)22(2)18(21)26)12-7-11(19-20-12)10-8-27-13-6-4-3-5-9(13)15(10)23/h3-8,14H,1-2H3,(H,19,20)", "smiles": "CN1C(=O)C(C(=O)N(C)C1=O)c2cc([nH]n2)C3=COc4ccccc4C3=O"}, {"compound_id": 2124640, "pref_name": "METHYLDOPATE HYDROCHLORIDE", "inchikey": "QSRVZCCJDKYRRF-YDALLXLXSA-N", "inchi": "InChI=1S/C12H17NO4.ClH/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8;/h4-6,14-15H,3,7,13H2,1-2H3;1H/t12-;/m0./s1", "smiles": "CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.Cl"}, {"compound_id": 3226397, "pref_name": "METHACRYLIC ACID, MONOESTER WITH PROPANEDIYL (2,2,4-TRIMETHYLHEXANE-1,6-DIYL)DICARBAMATE", "inchikey": "GWMPUPWCOOCMLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H42N2O8/c1-16(2)21(28)32-13-19(6)34-23(30)26-11-10-18(5)12-25(8,9)15-27-24(31)35-20(7)14-33-22(29)17(3)4/h18-20H,1,3,10-15H2,2,4-9H3,(H,26,30)(H,27,31)", "smiles": "O=C(OC(C)COC(=O)C(=C)C)NCCC(C)CC(C)(C)CNC(=O)OC(C)COC(=O)C(=C)C"}, {"compound_id": 3437338, "pref_name": "3-METHYL-2-(4'-METHOXYPHENYL)BENZOPYRON-4-ONE", "inchikey": "XRAIJWPVKRLSBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O3/c1-11-16(18)14-5-3-4-6-15(14)20-17(11)12-7-9-13(19-2)10-8-12/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)C2=C(C)C(=O)c3ccccc3O2"}, {"compound_id": 3261629, "pref_name": "(2E,4E)-(\u00b1)-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID", "inchikey": "QMVSVDPAWIVPNR-YMOPAIQUSA-N", "inchi": "InChI=1S/C15H26O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h6,10-13H,5,7-9H2,1-4H3,(H,16,17)/b10-6+,14-11+", "smiles": "CC(C)CCCC(C)CC=CC(C)=CC(O)=O;N.CC(C)CCCC(C)CC=CC(C)=CC(O)=O"}, {"compound_id": 3428921, "pref_name": "1-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-3-CYCLOHEXYL-UREA ", "inchikey": "FNXCWARPNBPJMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H37N7O2/c1-2-3-11-26-19-18-24(20-32-31(40)33-25-9-5-4-6-10-25)30(39)38(26)21-22-14-16-23(17-15-22)27-12-7-8-13-28(27)29-34-36-37-35-29/h7-8,12-19,25H,2-6,9-11,20-21H2,1H3,(H2,32,33,40)(H,34,35,36,37)", "smiles": "CCCCC1=CC=C(CNC(=O)NC2CCCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3248392, "pref_name": "DIMETHYLVINPHOS", "inchikey": "QSGNQELHULIMSJ-POHAHGRESA-N", "inchi": "InChI=1S/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3/b10-6+", "smiles": "COP(=O)(OC)OC(=CCl)c1c(Cl)cc(Cl)cc1"}, {"compound_id": 3239606, "pref_name": "1-(HYDROXYMETHYL)UREA", "inchikey": "VGGLHLAESQEWCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)", "smiles": "NC(=O)NCO"}, {"compound_id": 3234393, "pref_name": "CP-32,387", "inchikey": "KIDJDJMACBOHKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O5/c1-4-24-16(21)14-18-13-9(15(20)19-14)5-8-6-11(22-2)12(23-3)7-10(8)17-13/h5-7H,4H2,1-3H3,(H,17,18,19,20)", "smiles": "CCOC(=O)C1=NC(=O)c2cc3cc(OC)c(OC)cc3nc2N1"}, {"compound_id": 3455787, "pref_name": "2-(1H-IMIDAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "BDFBRGDIPYYYQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4/c1-7-5-8(2)12-9(11-7)13-4-3-10-6-13/h3-6H,1-2H3", "smiles": "Cc1cc(C)nc(n1)n2ccnc2"}, {"compound_id": 3459003, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-((2S,3R)-2-MERCAPTO-3-METHYLPENTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "OGXZPPQKOPSYNJ-APBNVXTGSA-N", "inchi": "InChI=1S/C27H34N2O4S/c1-3-18(2)23(34)24(30)29-27(15-7-8-16-27)26(33)28-22(25(31)32)17-19-11-13-21(14-12-19)20-9-5-4-6-10-20/h4-6,9-14,18,22-23,34H,3,7-8,15-17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t18-,22?,23+/m1/s1", "smiles": "CC[C@@H](C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 3446350, "pref_name": "(Z)-5-[2-(BENZIMIDAZOL-1-YL)ETHYLIDENE]-3,4-DIMETHOXY-5H-FURAN-2-ONE", "inchikey": "WZOUSAJEMIPTAH-KPKJPENVSA-N", "inchi": "InChI=1S/C15H14N2O4/c1-19-13-12(21-15(18)14(13)20-2)7-8-17-9-16-10-5-3-4-6-11(10)17/h3-7,9H,8H2,1-2H3/b12-7+", "smiles": "COC1=C(OC)\\C(=C/Cn2cnc3ccccc23)\\OC1=O"}, {"compound_id": 3445042, "pref_name": "5-(((4-BROMOBENZYL)(3-CHLOROPHENYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "IYXXIXVOTXOQDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19BrClNO2/c1-26-21-10-7-16(11-20(21)25)14-24(19-4-2-3-18(23)12-19)13-15-5-8-17(22)9-6-15/h2-12,25H,13-14H2,1H3", "smiles": "COc1ccc(CN(Cc2ccc(Br)cc2)c3cccc(Cl)c3)cc1O"}, {"compound_id": 3221293, "pref_name": "1-(4-(TRANS-4-BUTYLCYCLOHEXYL)PHENYL)ETHANONE", "inchikey": "JSSOGWPPKQYPSP-POXFLZKWSA-N", "inchi": "InChI=1S/C18H26O/c1-3-4-5-15-6-8-17(9-7-15)18-12-10-16(11-13-18)14(2)19/h10-13,15,17H,3-9H2,1-2H3/t15-,17?", "smiles": "CCCC[C@H]1CCC(CC1)c1ccc(cc1)C(C)=O"}, {"compound_id": 3459566, "pref_name": "2-(4-NITROPHENYL)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "HHVCRIIEJHKMCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10N2O4/c21-17-14-5-1-3-11-4-2-6-15(16(11)14)18(22)19(17)12-7-9-13(10-8-12)20(23)24/h1-10H", "smiles": "[O-][N+](=O)c1ccc(cc1)N2C(=O)c3cccc4cccc(C2=O)c34"}, {"compound_id": 3446187, "pref_name": "1-[5-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOLE-3-CARBONYL]-4-[2-(4-FLUOROPHENYL)-HYDRAZONO]-3-METHYL-1H-PYRAZOL-5(4H)-ONE", "inchikey": "SQSOZNCEQHKENC-BGABXYSRSA-N", "inchi": "InChI=1S/C26H18ClFN6O2/c1-16-24(30-29-20-13-11-19(28)12-14-20)26(36)34(31-16)25(35)22-15-23(17-7-9-18(27)10-8-17)33(32-22)21-5-3-2-4-6-21/h2-15,29H,1H3/b30-24+", "smiles": "CC1=NN(C(=O)c2cc(c3ccc(Cl)cc3)n(n2)c4ccccc4)C(=O)/C/1=N/Nc5ccc(F)cc5"}, {"compound_id": 3227715, "pref_name": "CITRONELLIC ACID", "inchikey": "GJWSUKYXUMVMGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)", "smiles": "CC(CCC=C(C)C)CC(O)=O"}, {"compound_id": 3197346, "pref_name": "TRIISOOCTYL PHOSPHATE", "inchikey": "FSLSJTZWDATVTK-UHFFFAOYSA-N", "inchi": "InChI=1/C24H51O4P/c1-22(2)16-10-7-13-19-26-29(25,27-20-14-8-11-17-23(3)4)28-21-15-9-12-18-24(5)6/h22-24H,7-21H2,1-6H3", "smiles": "O=P(OCCCCCC(C)C)(OCCCCCC(C)C)OCCCCCC(C)C"}, {"compound_id": 3217842, "pref_name": "TETRADECYLGUANIDINE MONOHYDROCHLORIDE", "inchikey": "RDVHHVOTQIQHQO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H33N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15(16)17;/h2-14H2,1H3,(H4,16,17,18);1H", "smiles": "Cl.N=C(N)NCCCCCCCCCCCCCC"}, {"compound_id": 3234479, "pref_name": "1H-INDOLE, 5-BROMO-", "inchikey": "VXWVFZFZYXOBTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H", "smiles": "Brc1cc2c([nH]cc2)cc1"}, {"compound_id": 3194212, "pref_name": "D-(-)-3-THIENYLGLYCINE", "inchikey": "BVGBBSAQOQTNGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2S/c7-5(6(8)9)4-1-2-10-3-4/h1-3,5H,7H2,(H,8,9)", "smiles": "NC(C(O)=O)c1cscc1"}, {"compound_id": 3428150, "pref_name": "N-[5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-METHANESULFONAMIDE ", "inchikey": "FTWWLMPVXHMPNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O2S/c1-20(18,19)17-13-7-3-4-10-11(13)5-2-6-12(10)14-8-15-9-16-14/h3-4,7-9,12,17H,2,5-6H2,1H3,(H,15,16)", "smiles": "CS(=O)(=O)Nc1cccc2C(CCCc12)c3c[nH]cn3"}, {"compound_id": 3196958, "pref_name": "IOXABROLIC ACID", "inchikey": "OJCPHFBLBNKCNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21Br3I3N5O8/c1-7(37)35(3)20-14(26)9(21(39)31-2)13(25)10(15(20)27)22(40)33-6-8(38)34-19-17(29)11(23(41)32-4-5-36)16(28)12(18(19)30)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,41)(H,33,40)(H,34,38)(H,42,43)", "smiles": "CNC(=O)c1c(Br)c(N(C)C(C)=O)c(Br)c(c1Br)C(=O)NCC(=O)Nc2c(I)c(C(O)=O)c(I)c(c2I)C(=O)NCCO"}, {"compound_id": 3227626, "pref_name": "2-METHYLPENTYL 2-METHYLISOCROTONATE", "inchikey": "SXXTZKDMFMLOCG-POHAHGRESA-N", "inchi": "InChI=1/C11H20O2/c1-5-7-9(3)8-13-11(12)10(4)6-2/h6,9H,5,7-8H2,1-4H3", "smiles": "CCCC(C)COC(=O)C(=C/C)C"}, {"compound_id": 3442090, "pref_name": "PROPYL 4-PYRIDYL KETONE", "inchikey": "FHHKAXDNIISDHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c1-2-3-9(11)8-4-6-10-7-5-8/h4-7H,2-3H2,1H3", "smiles": "CCCC(=O)c1ccncc1"}, {"compound_id": 3233288, "pref_name": "C.I.BASIC VIOLET 16", "inchikey": "PKALEBFTSZCHGU-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H29N2/c1-6-25(7-2)19-15-12-18(13-16-19)14-17-22-23(3,4)20-10-8-9-11-21(20)24(22)5/h8-17H,6-7H2,1-5H3/q+1", "smiles": "[Cl-].CCN(CC)c1ccc(C=CC2=[N+](C)c3c(cccc3)C2(C)C)cc1"}, {"compound_id": 2321883, "pref_name": "POTASSIUM SODIUM TARTRATE", "inchikey": "LJCNRYVRMXRIQR-OLXYHTOASA-L", "inchi": "InChI=1S/C4H6O6.K.Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1", "smiles": "O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[K+].[Na+]"}, {"compound_id": 3449674, "pref_name": "VIOLACENE", "inchikey": "UJTXKWHTNURSMJ-VTLUXTFQSA-N", "inchi": "InChI=1S/C10H13BrCl4/c1-9(2-3-12)5-10(15,6-11)8(14)4-7(9)13/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9+,10+/m1/s1", "smiles": "C[C@@]1(C[C@](Cl)(CBr)[C@@H](Cl)C[C@H]1Cl)\\C=C\\Cl"}, {"compound_id": 3207113, "pref_name": "3-AMINO-1-IMINO-5-METHOXY-1H-ISOINDOLE", "inchikey": "ULNBACHCVNVEHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O/c1-13-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3,(H3,10,11,12)", "smiles": "COc1cc2c(cc1)C(=NC2=N)N"}, {"compound_id": 3205898, "pref_name": "17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE 21-HEXADECANOATE", "inchikey": "NVYPOGVSAYIAHI-DEOBSOAFSA-N", "inchi": "InChI=1/C37H56O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(41)43-26-32(40)37(42)23-21-30-29-19-18-27-24-28(38)20-22-35(27,2)34(29)31(39)25-36(30,37)3/h20,22,24,29-30,34,42H,4-19,21,23,25-26H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CCC4(O)C(=O)COC(=O)CCCCCCCCCCCCCCC)C"}, {"compound_id": 3256558, "pref_name": "3-BROMO-2-[[4-(DIETHYLAMINO)-O-TOLYL]AZO]-5-NITROBENZONITRILE", "inchikey": "LERADLVSVWXSST-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18BrN5O2/c1-4-23(5-2)14-6-7-17(12(3)8-14)21-22-18-13(11-20)9-15(24(25)26)10-16(18)19/h6-10H,4-5H2,1-3H3", "smiles": "N#CC1=CC(=CC(Br)=C1N=NC2=CC=C(C=C2C)N(CC)CC)[N+](=O)[O-]"}, {"compound_id": 2126652, "pref_name": "ETHASELEN", "inchikey": "SFFSGPCYJCMDJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O2Se2/c19-15-11-5-1-3-7-13(11)21-17(15)9-10-18-16(20)12-6-2-4-8-14(12)22-18/h1-8H,9-10H2", "smiles": "O=c1c2ccccc2[se]n1CCn1[se]c2ccccc2c1=O"}, {"compound_id": 2126585, "pref_name": "ENCLOMIPHENE", "inchikey": "GKIRPKYJQBWNGO-OCEACIFDSA-N", "inchi": "InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+", "smiles": "CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1"}, {"compound_id": 3246243, "pref_name": "HEXATRIACONTYL METHACRYLATE", "inchikey": "OAYMNBMXGBFHKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H78O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-42-40(41)39(2)3/h2,4-38H2,1,3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3222018, "pref_name": "ETIROXATE", "inchikey": "LWZCMKGGFONJPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17I4NO4/c1-3-26-17(25)18(2,23)8-9-4-13(21)16(14(22)5-9)27-10-6-11(19)15(24)12(20)7-10/h4-7,24H,3,8,23H2,1-2H3", "smiles": "CCOC(=O)C(C)(N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1;[H+].[Cl-].CCOC(=O)C(C)(N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1"}, {"compound_id": 3214758, "pref_name": "M-(P-CHLOROPHENOXY)BENZALDEHYDE", "inchikey": "MYQFRCYBOOWGJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO2/c14-11-4-6-12(7-5-11)16-13-3-1-2-10(8-13)9-15/h1-9H", "smiles": "Clc1ccc(Oc2cccc(C=O)c2)cc1"}, {"compound_id": 3211100, "pref_name": "C.I. FLUORESCENT BRIGHTENER 28, DISODIUM SALT", "inchikey": "YJHDFAAFYNRKQE-UHFFFAOYSA-L", "inchi": "InChI=1S/C40H44N12O10S2.2Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].OCCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(n4)N(CCO)CCO)cc3S([O-])(=O)=O)c(c2)S([O-])(=O)=O)n1"}, {"compound_id": 3208514, "pref_name": "COPPER MONOCHLOROPHTHALOCYANINE", "inchikey": "UODKSNQRYKJFKC-UHFFFAOYNA-M", "inchi": "InChI=1S/C32H20N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-18H,(H2,33,34,35,36,37,38,39,40)/t17-,18-/m1/s1", "smiles": "[Cl-].[Cu++].N1C2=N/C3=N/C(=NC4=C5C=CC=CC5=C([N-]4)N=C4/N=C(/N=C1/C1C=CC=CC21)C1=CC=CC=C41)/C1=CC=CC=C31"}, {"compound_id": 3198928, "pref_name": "1H-2-BENZOPYRAN-1,4(3H)-DIONE", "inchikey": "FRPUZPKXFMJGKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O3/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2", "smiles": "O=C1COC(=O)c2ccccc12"}, {"compound_id": 3245895, "pref_name": "N-DESETHYL SUNITINIB", "inchikey": "LIZNIAKSBJKPQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23FN4O2/c1-4-22-7-8-23-20(27)18-11(2)17(24-12(18)3)10-15-14-9-13(21)5-6-16(14)25-19(15)26/h5-6,9-10,22,24H,4,7-8H2,1-3H3,(H,23,27)(H,25,26)", "smiles": "CCNCCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c1C"}, {"compound_id": 3251590, "pref_name": "((6-AMINO-1,3,5-TRIAZINE-2,4-DIYL)DIIMINO)BISMETHANOL", "inchikey": "SUPOBRXPULIDDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N6O2/c6-3-9-4(7-1-12)11-5(10-3)8-2-13/h12-13H,1-2H2,(H4,6,7,8,9,10,11)", "smiles": "Nc1nc(NCO)nc(NCO)n1"}, {"compound_id": 3241392, "pref_name": "PPG-2 MYRISTYL ETHER PROPIONATE", "inchikey": "NABUEAHBKHVPCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19-23-20(21)4-2/h3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOCCCOC(=O)CC"}, {"compound_id": 3211853, "pref_name": "MICROCYSTIN LY", "inchikey": "SIGQAYSWORHPPH-GFXLLRAPSA-N", "inchi": "InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+", "smiles": "O=C(O)C2NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(C(=O)O)NC(=O)C(C)C(/C=CC(=CC(C)C(OC)Cc1ccccc1)C)NC(=O)C(NC(=O)C2C)Cc3ccc(O)cc3)C)C)CC(C)C"}, {"compound_id": 3203072, "pref_name": "PROPANENITRILE, 3,3'-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]IMINO]BIS-", "inchikey": "PEXQZCKTQRCCHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN6O2/c1-14-12-15(25(10-2-8-21)11-3-9-22)4-6-18(14)23-24-19-7-5-16(26(27)28)13-17(19)20/h4-7,12-13H,2-3,10-11H2,1H3/b24-23+", "smiles": "Cc1c(ccc(c1)N(CCC#N)CCC#N)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3194241, "pref_name": "4'-BUTYRYL-3'-HYDROXYACETANILIDE", "inchikey": "RSBIKRQPSYDRFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-3-4-11(15)10-6-5-9(7-12(10)16)13-8(2)14/h5-7,16H,3-4H2,1-2H3,(H,13,14)", "smiles": "CCCC(=O)c1c(O)cc(NC(=O)C)cc1"}, {"compound_id": 3427986, "pref_name": "(2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-VINYLTETRAHYDROFURAN-3,4-DIOL ", "inchikey": "PXCJRAZXTOLWHN-WOUKDFQISA-N", "inchi": "InChI=1S/C12H13IN4O3/c1-2-6-8(18)9(19)12(20-6)17-3-5(13)7-10(14)15-4-16-11(7)17/h2-4,6,8-9,12,18-19H,1H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1", "smiles": "Nc1ncnc2c1c(I)cn2[C@@H]3O[C@H](C=C)[C@@H](O)[C@H]3O"}, {"compound_id": 3257940, "pref_name": "METHANOL, [[3-[2-(DIMETHYLAMINO)ETHOXY]PROPYL]IMINO]BIS-", "inchikey": "JUBIAYKRGCULNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22N2O3/c1-10(2)5-7-14-6-3-4-11(8-12)9-13/h12-13H,3-9H2,1-2H3", "smiles": "CN(C)CCOCCCN(CO)CO"}, {"compound_id": 3235530, "pref_name": "9-CIS RETINOIC ACID", "inchikey": "SHGAZHPCJJPHSC-ZVCIMWCZSA-N", "inchi": "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+", "smiles": "CC1=C(/C=C/C(C)=CC=CC(C)=CC(=O)O)C(C)(C)CCC1"}, {"compound_id": 3217538, "pref_name": "1,2-DIACETYLGLYCEROL", "inchikey": "UXDDRFCJKNROTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3", "smiles": "CC(=O)OCC(CO)OC(C)=O"}, {"compound_id": 3204892, "pref_name": "N-[3-(DIMETHOXYMETHYLSILYL)PROPYL]ETHYLENEDIAMINE", "inchikey": "XFFPIAQRIDTSIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H22N2O2Si/c1-11-8(12-2)13-7-3-5-10-6-4-9/h8,10H,3-7,9,13H2,1-2H3", "smiles": "O(C)C(OC)[SiH2]CCCNCCN"}, {"compound_id": 3452857, "pref_name": "4-{[2-METHYL-4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE]AMINO}BUTANOICACID", "inchikey": "DSCINKQIMPVTCC-ZRDIBKRKSA-N", "inchi": "InChI=1S/C11H13NO3/c1-8-7-9(13)4-5-10(8)12-6-2-3-11(14)15/h4-5,7H,2-3,6H2,1H3,(H,14,15)/b12-10+", "smiles": "CC1=CC(=O)C=C/C/1=N\\CCCC(=O)O"}, {"compound_id": 3432661, "pref_name": "VALIDAMYCIN", "inchikey": "JARYYMUOCXVXNK-CSLFJTBJSA-N", "inchi": "InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1", "smiles": "OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O"}, {"compound_id": 3232655, "pref_name": "2-BROMOCHLOROBENZENE", "inchikey": "QBELEDRHMPMKHP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4BrCl/c7-5-3-1-2-4-6(5)8/h1-4H", "smiles": "ClC=1C=CC=CC1Br"}, {"compound_id": 3223033, "pref_name": "PHENYL CARBONOCHLORIDATE", "inchikey": "AHWALFGBDFAJAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H", "smiles": "ClC(=O)Oc1ccccc1"}, {"compound_id": 3435389, "pref_name": "4-(3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPOXY)PHENYL METHYLCARBAMATE", "inchikey": "HEMMGWFJLKYKEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3NO4/c1-22-17(23)26-16-9-7-15(8-10-16)25-12-2-11-24-14-5-3-13(4-6-14)18(19,20)21/h3-10H,2,11-12H2,1H3,(H,22,23)", "smiles": "CNC(=O)Oc1ccc(OCCCOc2ccc(cc2)C(F)(F)F)cc1"}, {"compound_id": 3260815, "pref_name": "P-AZOBENZENEARSONATE", "inchikey": "ITRMROGJSNWFKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12As2N2O6/c17-13(18,19)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(20,21)22/h1-8H,(H2,17,18,19)(H2,20,21,22)", "smiles": "O[As](O)(=O)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)[As](O)(O)=O"}, {"compound_id": 3234124, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-[3-(2H-BENZOTRIAZOL-2-YL)-4-HYDROXYPHENYL]ETHYL ESTER", "inchikey": "VCYCUECVHJJFIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20-21/h3-8,11,22H,1,9-10H2,2H3", "smiles": "CC(=C)C(=O)OCCc1ccc(O)c(c1)-n1nc2ccccc2n1"}, {"compound_id": 3208616, "pref_name": "ETHANOL, 2,2'-[[4-[(2-BROMO-6-CHLORO-4-NITROPHENYL)AZO]-3-CHLOROPHENYL]IMINO]BIS-", "inchikey": "WZYPIHOBHDXNJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15BrCl2N4O4/c17-12-7-11(23(26)27)9-14(19)16(12)21-20-15-2-1-10(8-13(15)18)22(3-5-24)4-6-25/h1-2,7-9,24-25H,3-6H2/b21-20+", "smiles": "OCCN(CCO)c1cc(Cl)c(cc1)N=Nc1c(Br)cc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3237768, "pref_name": "[D-ASP\u00b3,DHB7]MC\u2010RY", "inchikey": "VLFZRTCMEIPKAG-DWHNULMMSA-N", "inchi": "InChI=1S/C51H70N10O13/c1-7-35-46(67)55-31(5)45(66)59-37(14-11-23-54-51(52)53)47(68)61-40(50(72)73)27-43(64)57-39(25-33-16-18-34(62)19-17-33)48(69)58-36(30(4)44(65)60-38(49(70)71)21-22-42(63)56-35)20-15-28(2)24-29(3)41(74-6)26-32-12-9-8-10-13-32/h7-10,12-13,15-20,24,29-31,36-41,62H,11,14,21-23,25-27H2,1-6H3,(H,55,67)(H,56,63)(H,57,64)(H,58,69)(H,59,66)(H,60,65)(H,61,68)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+,35-7?/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1", "smiles": "O=C(CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC1=CC=CC=C1)NC([C@H](CC2=CC=C(O)C=C2)NC(C[C@H](C(O)=O)NC([C@@H](N3)CCCNC(N)=N)=O)=O)=O)=O)NC(C(N[C@@H](C3=O)C)=O)=CC"}, {"compound_id": 3215151, "pref_name": "BENZENECARBOPEROXOIC ACID, 2-METHYL-, 1,1-DIMETHYLETHYL ESTER", "inchikey": "GBQWKOINWFTDGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-9-7-5-6-8-10(9)11(13)14-15-12(2,3)4/h5-8H,1-4H3", "smiles": "Cc1c(cccc1)C(=O)OOC(C)(C)C"}, {"compound_id": 3452888, "pref_name": "(E)-N-(2,4-DICHLOROPHENYL)CINNAMAMIDE", "inchikey": "JXOXDCYKZKTSHE-RMKNXTFCSA-N", "inchi": "InChI=1S/C15H11Cl2NO/c16-12-7-8-14(13(17)10-12)18-15(19)9-6-11-4-2-1-3-5-11/h1-10H,(H,18,19)/b9-6+", "smiles": "Clc1ccc(NC(=O)\\C=C\\c2ccccc2)c(Cl)c1"}, {"compound_id": 3215917, "pref_name": "METHOXYPROPANOL", "inchikey": "LHENQXAPVKABON-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10O2/c1-3-4(5)6-2/h4-5H,3H2,1-2H3", "smiles": "OC(OC)CC"}, {"compound_id": 3249506, "pref_name": "1-PENTEN-3-OL", "inchikey": "VHVMXWZXFBOANQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3", "smiles": "CCC(O)C=C"}, {"compound_id": 3197753, "pref_name": "OXYCARBOXIN", "inchikey": "AMEKQAFGQBKLKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)", "smiles": "CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1"}, {"compound_id": 3196703, "pref_name": "2-METHYLDODECANE-4,6-DIONE", "inchikey": "PHVJAYGOLQGSCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-4-5-6-7-8-12(14)10-13(15)9-11(2)3/h11H,4-10H2,1-3H3", "smiles": "CCCCCCC(=O)CC(=O)CC(C)C"}, {"compound_id": 3434274, "pref_name": "2-CHLORO-5-(S-METHYLSULFONIMIDOYLMETHYL)THIAZOLE", "inchikey": "XTNVOLTXTMFOMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9ClN2OS2/c1-4-5(3-12(2,8)10)11-6(7)9-4/h8H,3H2,1-2H3", "smiles": "Cc1nc(Cl)sc1CS(=N)(=O)C"}, {"compound_id": 3215673, "pref_name": "N,N''-(METHYLPHENYLENE)BIS[N'-[3-(TRIETHOXYSILYL)PROPYL]UREA]", "inchikey": "JJSXKJIZVCWEAT-UHFFFAOYSA-N", "inchi": "InChI=1/C27H52N4O8Si2/c1-8-34-40(35-9-2,36-10-3)21-15-19-28-26(32)30-24-18-14-17-23(7)25(24)31-27(33)29-20-16-22-41(37-11-4,38-12-5)39-13-6/h14,17-18H,8-13,15-16,19-22H2,1-7H3,(H2,28,30,32)(H2,29,31,33)", "smiles": "O=C(NC1=CC=CC(=C1NC(=O)NCCC[Si](OCC)(OCC)OCC)C)NCCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3257319, "pref_name": "METHYL OCTAHYDRO-4,7-METHANO-1H-INDENECARBOXYLATE", "inchikey": "VFUFLBSJNLHZJW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2/c1-14-12(13)10-5-4-9-7-2-3-8(6-7)11(9)10/h7-11H,2-6H2,1H3", "smiles": "O=C(OC)C1CCC2C3CCC(C3)C12"}, {"compound_id": 3228420, "pref_name": "DESMETHYL-CLOTIAZEPAM", "inchikey": "NDWDXZCLEWQSMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2OS/c1-2-9-7-11-14(10-5-3-4-6-12(10)16)17-8-13(19)18-15(11)20-9/h3-7H,2,8H2,1H3,(H,18,19)", "smiles": "CCc1cc2C(=NCC(=Nc2s1)O)c1ccccc1Cl"}, {"compound_id": 3429606, "pref_name": "FLUCYCLOXURON", "inchikey": "PCKNFPQPGUWFHO-UQRQXUALSA-N", "inchi": "InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(CO\\N=C(/C3CC3)\\c4ccc(Cl)cc4)cc2"}, {"compound_id": 2125359, "pref_name": "TAPENTADOL", "inchikey": "KWTWDQCKEHXFFR-SMDDNHRTSA-N", "inchi": "InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1", "smiles": "CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C"}, {"compound_id": 3460233, "pref_name": "1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-N-PROPYLIDENE-1H-BENZO[D]IMIDAZOL-5-AMINE", "inchikey": "ZFFBMDNTMRTFOC-STBIYBPSSA-N", "inchi": "InChI=1S/C28H29N7/c1-3-5-10-27-30-25-18-22(29-17-4-2)15-16-26(25)35(27)19-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28-31-33-34-32-28/h6-9,11-18H,3-5,10,19H2,1-2H3,(H,31,32,33,34)/b29-17+", "smiles": "CCCCc1nc2cc(ccc2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5)\\N=C\\CC"}, {"compound_id": 3442245, "pref_name": "N-(3-BROMOPHENYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "UPKBJDAXGSVBCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13BrF3N3/c1-11-8-16(12-4-2-5-13(9-12)18(20,21)22)17(25-24-11)23-15-7-3-6-14(19)10-15/h2-10H,1H3,(H,23,25)", "smiles": "Cc1cc(c(Nc2cccc(Br)c2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3209016, "pref_name": "HEXAHYDRO-2H-AZOCINE-1-ACETONITRILE", "inchikey": "HTWWMEWXLRWYHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2/c10-6-9-11-7-4-2-1-3-5-8-11/h1-5,7-9H2", "smiles": "N#CCN1CCCCCCC1"}, {"compound_id": 3439760, "pref_name": "6-(4-ETHOXYPHENYL)-4-(2-HYDROXYPHENYL)PYRIMIDIN-2(1H)-ONE", "inchikey": "DWTHULOJDLKGJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3/c1-2-23-13-9-7-12(8-10-13)15-11-16(20-18(22)19-15)14-5-3-4-6-17(14)21/h3-11,21H,2H2,1H3,(H,19,20,22)", "smiles": "CCOc1ccc(cc1)C2=CC(=NC(=O)N2)c3ccccc3O"}, {"compound_id": 3427198, "pref_name": "ETHYL(13AS)-7-METHOXY-9-OXO-11,12,13,13A-TETRAHYDRO-9H-IMIDAZO[1,5-A]PYRROLO[2,1-C][1,4]BENZODIAZEPINE-1-CARBOXYLATE ", "inchikey": "YKYOQIXTECBVBB-AWEZNQCLSA-N", "inchi": "InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1", "smiles": "CCOC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(OC)ccc24"}, {"compound_id": 3242344, "pref_name": "2-[(2R,3S,4S,5R)-(2,3,4,5,6-PENTAHYDROXYHEXANOYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE", "inchikey": "JNXDTQSHHDGYGF-JRTVQGFMSA-N", "inchi": "InChI=1S/C8H18NO10P/c10-3-4(11)5(12)6(13)7(14)8(15)9-1-2-19-20(16,17)18/h4-7,10-14H,1-3H2,(H,9,15)(H2,16,17,18)/t4-,5+,6+,7-/m1/s1", "smiles": "O=P(O)(O)OCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO"}, {"compound_id": 3262117, "pref_name": "BUTHIONINE SULFOXIME", "inchikey": "KJQFBVYMGADDTQ-JKYUHCHBSA-N", "inchi": "InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14+/m0/s1", "smiles": "CCCC[S@@](=N)(=O)CC[C@H](N)C(=O)O"}, {"compound_id": 3201096, "pref_name": "ETHYL 2-(METHYLTHIO)PROPIONATE", "inchikey": "OXAOBBCFHBVRBD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2S/c1-4-8-6(7)5(2)9-3/h5H,4H2,1-3H3", "smiles": "O=C(OCC)C(SC)C"}, {"compound_id": 3436175, "pref_name": "2-(4-CHLOROPHENYL)-7-METHYL-4H-CHROMEN-4-ONE", "inchikey": "HZJDOBOIGBYDGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClO2/c1-10-2-7-13-14(18)9-15(19-16(13)8-10)11-3-5-12(17)6-4-11/h2-9H,1H3", "smiles": "Cc1ccc2C(=O)C=C(Oc2c1)c3ccc(Cl)cc3"}, {"compound_id": 3247581, "pref_name": "6-ETHYL-2-METHYL-6-DECEN-5-OL", "inchikey": "IDAMESLCQFKSKF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O/c1-5-7-8-12(6-2)13(14)10-9-11(3)4/h8,11,13-14H,5-7,9-10H2,1-4H3", "smiles": "OC(C(=CCCC)CC)CCC(C)C"}, {"compound_id": 3252840, "pref_name": "BENZYL SALICYLATE", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2", "smiles": "Oc1ccccc1C(=O)OCc1ccccc1"}, {"compound_id": 3445277, "pref_name": "2-AMINO-6-CHLORO-7-[[O-(CHLOROMETHYL)PHENYL]METHYL]PURINE", "inchikey": "NBHLXKQOWHOPCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2N5/c14-5-8-3-1-2-4-9(8)6-20-7-17-12-10(20)11(15)18-13(16)19-12/h1-4,7H,5-6H2,(H2,16,18,19)", "smiles": "Nc1nc(Cl)c2c(ncn2Cc3ccccc3CCl)n1"}, {"compound_id": 3224085, "pref_name": "N-(P-ACETYLPHENYL)ACETAMIDE", "inchikey": "WECHHDJTILFYQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c1-7(12)9-3-5-10(6-4-9)11-8(2)13/h3-6H,1-2H3,(H,11,13)", "smiles": "CC(=O)Nc1ccc(cc1)C(=O)C"}, {"compound_id": 3429053, "pref_name": "1-[2-(4-ETHOXY-PHENYL)-ETHYL]-3,5-DIMETHOXY-BENZENE ", "inchikey": "KDXLDHCWXKUFFD-WAYWQWQTSA-N", "inchi": "InChI=1S/C18H20O3/c1-4-21-16-9-7-14(8-10-16)5-6-15-11-17(19-2)13-18(12-15)20-3/h5-13H,4H2,1-3H3/b6-5-", "smiles": "CCOc1ccc(\\C=C/c2cc(OC)cc(OC)c2)cc1"}, {"compound_id": 3436255, "pref_name": "4-(3-DIETHYLAMINO-PHENOXYMETHYL)-6-METHOXY-COUMARIN", "inchikey": "WPEXZNSVEWKGPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO4/c1-4-22(5-2)16-7-6-8-18(12-16)25-14-15-11-21(23)26-20-10-9-17(24-3)13-19(15)20/h6-13H,4-5,14H2,1-3H3", "smiles": "CCN(CC)c1cccc(OCC2=CC(=O)Oc3ccc(OC)cc23)c1"}, {"compound_id": 3219673, "pref_name": "2,4-BIS(5,6-DIPHENYL-1,2,4-TRIAZIN-3-YL)PYRIDINE", "inchikey": "VPFRKCLANRPJBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H23N7/c1-5-13-24(14-6-1)30-32(26-17-9-3-10-18-26)39-41-34(37-30)28-21-22-36-29(23-28)35-38-31(25-15-7-2-8-16-25)33(40-42-35)27-19-11-4-12-20-27/h1-23H", "smiles": "c1ccc(cc1)c1c(nc(nn1)c1cc(ncc1)c1nc(c2ccccc2)c(nn1)c1ccccc1)c1ccccc1"}, {"compound_id": 2321603, "pref_name": "CARBENICILLIN INDANYL", "inchikey": "JIRBAUWICKGBFE-MNRDOXJOSA-N", "inchi": "InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O"}, {"compound_id": 3193088, "pref_name": "GLYCEROL MONOLACTATE", "inchikey": "FKDAUXUGSFYAOD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O5/c1-4(9)6(10)11-5(2-7)3-8/h4-5,7-9H,2-3H2,1H3", "smiles": "O=C(OC(CO)CO)C(O)C"}, {"compound_id": 3244230, "pref_name": "BUTYL METHYL PHTHALATE", "inchikey": "XXFSYINDUHLBIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O4/c1-3-4-9-17-13(15)11-8-6-5-7-10(11)12(14)16-2/h5-8H,3-4,9H2,1-2H3", "smiles": "CCCCOC(=O)C1=C(C=CC=C1)C(=O)OC"}, {"compound_id": 3430716, "pref_name": "7-(4-(6-CHLORO-1,2-DIHYDRO-2-OXOBENZO[D]IMIDAZOL-3-YL)PIPERIDIN-1-YL)-1-(4-FLUOROPHENYL)-1,4-DIHYDRO-6-NITRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "NCGAGFBNJSANAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21ClFN5O6/c29-15-1-6-22-21(11-15)31-28(39)34(22)18-7-9-32(10-8-18)24-13-23-19(12-25(24)35(40)41)26(36)20(27(37)38)14-33(23)17-4-2-16(30)3-5-17/h1-6,11-14,18H,7-10H2,(H,31,39)(H,37,38)", "smiles": "OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCC(CC4)N5C(=O)Nc6cc(Cl)ccc56)c(cc3C1=O)[N+](=O)[O-]"}, {"compound_id": 3232103, "pref_name": "BASIC BLUE 47", "inchikey": "IVFRHOQHKQWEHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O2/c1-26(2)13-14-7-9-15(10-8-14)25-19-12-11-18(24)20-21(19)23(28)17-6-4-3-5-16(17)22(20)27/h3-12,25H,13,24H2,1-2H3", "smiles": "[H+].[Cl-].CN(C)Cc1ccc(Nc2ccc(N)c3C(=O)c4ccccc4C(=O)c23)cc1"}, {"compound_id": 3225250, "pref_name": "NILEPROST", "inchikey": "OJIGXQJDLFUVFM-MBLRWRSDSA-N", "inchi": "InChI=1S/C22H33NO5/c1-3-4-6-14(2)18(24)10-9-16-17-11-20(28-21(17)12-19(16)25)15(13-23)7-5-8-22(26)27/h9-10,14,16-19,21,24-25H,3-8,11-12H2,1-2H3,(H,26,27)/b10-9+,20-15+/t14?,16-,17-,18-,19-,21+/m1/s1", "smiles": "CCCCC(C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2OC(/C[C@H]12)=C(CCCC(O)=O)C#N"}, {"compound_id": 3212448, "pref_name": "1-[METHYL(1-METHYLETHYL)PHENYL]ETHAN-1-ONE", "inchikey": "JLLXEKLLHLQJGA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-8(2)11-6-5-7-12(9(11)3)10(4)13/h5-8H,1-4H3", "smiles": "O=C(C1=CC=CC(=C1C)C(C)C)C"}, {"compound_id": 3450835, "pref_name": "2-ETHYL-4-METHYL-N-(5-(PERFLUOROPROPYL)-1,3,4-THIADIAZOL-2-YL)THIAZOLE-5-CARBOXAMIDE", "inchikey": "QQTPFWXUJRIFAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F7N4OS2/c1-3-5-20-4(2)6(25-5)7(24)21-9-23-22-8(26-9)10(13,14)11(15,16)12(17,18)19/h3H2,1-2H3,(H,21,23,24)", "smiles": "CCc1nc(C)c(s1)C(=O)Nc2nnc(s2)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3438039, "pref_name": "4-(2,4-DIFLUOROPHENYL)-6-OXO-2-(PENTYLTHIO)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "ULGDJLYMHAMDHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15F2N3OS/c1-2-3-4-7-23-16-20-14(12(9-19)15(22)21-16)11-6-5-10(17)8-13(11)18/h5-6,8H,2-4,7H2,1H3,(H,20,21,22)", "smiles": "CCCCCSC1=NC(=C(C#N)C(=O)N1)c2ccc(F)cc2F"}, {"compound_id": 3195378, "pref_name": "S-ADENOSYL-3-METHYLTHIOPROPYLAMINE", "inchikey": "ZUNBITIXDCPNSD-LSRJEVITSA-N", "inchi": "InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24?/m1/s1", "smiles": "C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23"}, {"compound_id": 3202617, "pref_name": "3-METHYLBENZOIC ACID", "inchikey": "GPSDUZXPYCFOSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)", "smiles": "Cc1cccc(c1)C(O)=O"}, {"compound_id": 3226433, "pref_name": "HYDROXYSULFAPYRIDINGLUKURONIDE", "inchikey": "PCLYHDIVTLEIPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O9S/c18-8-1-4-10(5-2-8)30(26,27)20-11-6-3-9(7-19-11)28-17-14(23)12(21)13(22)15(29-17)16(24)25/h1-7,12-15,17,21-23H,18H2,(H,19,20)(H,24,25)", "smiles": "Nc1ccc(cc1)S(=O)(=O)Nc1ccc(OC2OC(C(O)C(O)C2O)C(O)=O)cn1"}, {"compound_id": 3193957, "pref_name": "CHLOROTRIMETHYLSILANE", "inchikey": "IJOOHPMOJXWVHK-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9ClSi/c1-5(2,3)4/h1-3H3", "smiles": "Cl[Si](C)(C)C"}, {"compound_id": 3216680, "pref_name": "PHENYL CYANATE", "inchikey": "CWHFDTWZHFRTAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H", "smiles": "N#COc1ccccc1"}, {"compound_id": 3229599, "pref_name": "BENZENEACETIC ACID, 4-HYDROXY-.ALPHA.-(4-HYDROXYPHENYL)-, METHYL ESTER", "inchikey": "GKFFBAQBFJBIDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4/c1-19-15(18)14(10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,14,16-17H,1H3", "smiles": "COC(=O)C(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3444980, "pref_name": "3-(4-HYDROXYPHENYL)-1-(5-METHYLFURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "HYAPNFUCKWPPCG-VMPITWQZSA-N", "inchi": "InChI=1S/C14H12O3/c1-10-2-9-14(17-10)13(16)8-5-11-3-6-12(15)7-4-11/h2-9,15H,1H3/b8-5+", "smiles": "Cc1oc(cc1)C(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3441523, "pref_name": "6-(4-NITROPHENYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZIN-4(1H)-ONE", "inchikey": "PGYIQJLCTFXNKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7N5O3S/c17-10-8-5-12-15-9(8)14-11(20-10)13-6-1-3-7(4-2-6)16(18)19/h1-5H,(H2,12,13,14,15)", "smiles": "[O-][N+](=O)c1ccc(NC2=Nc3[nH]ncc3C(=O)S2)cc1"}, {"compound_id": 3203840, "pref_name": "4-METHYL-&LT", "inchikey": "AFVNASUMPFJDPV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO/c1-11(2)16-14(5-4-10-15)13-8-6-12(3)7-9-13/h6-9,11,14H,4-5H2,1-3H3", "smiles": "N#CCCC(OC(C)C)C1=CC=C(C=C1)C"}, {"compound_id": 3258442, "pref_name": "STALLIMYCIN", "inchikey": "UPBAOYRENQEPJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)", "smiles": "[H]/N=C(/CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC=O)N"}, {"compound_id": 3208413, "pref_name": "2,3,6-TRIMETHYLPYRIDINE", "inchikey": "UTBIMNXEDGNJFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-6-4-5-7(2)9-8(6)3/h4-5H,1-3H3", "smiles": "Cc1nc(C)c(C)cc1"}, {"compound_id": 3443423, "pref_name": "3-[4-(DIMETHYLAMINO)PHENYL]-4H-INDENO[1,2-C][1,2]ISOXAZOL-4-ONE", "inchikey": "ZLRMVTOSCUBQHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O2/c1-20(2)12-9-7-11(8-10-12)18-15-16(19-22-18)13-5-3-4-6-14(13)17(15)21/h3-10H,1-2H3", "smiles": "CN(C)c1ccc(cc1)c2onc3c4ccccc4C(=O)c23"}, {"compound_id": 3237350, "pref_name": "BENZENE, 1-CHLORO-3-METHOXY-2-METHYL-", "inchikey": "LTVRGAWOEOKGJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3", "smiles": "COc1cccc(Cl)c1C"}, {"compound_id": 3439752, "pref_name": "6-(4-BROMOPHENYL)-4-(2-HYDROXYPHENYL)PYRIMIDIN-2(1H)-ONE", "inchikey": "YIFJFUMLEZYFOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrN2O2/c17-11-7-5-10(6-8-11)13-9-14(19-16(21)18-13)12-3-1-2-4-15(12)20/h1-9,20H,(H,18,19,21)", "smiles": "Oc1ccccc1C2=NC(=O)NC(=C2)c3ccc(Br)cc3"}, {"compound_id": 3257724, "pref_name": "2-(METHYLSULPHONYL)ACETAMIDE", "inchikey": "ZBLUAVADFAWYLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO3S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H2,4,5)", "smiles": "CS(=O)(=O)CC(=O)N"}, {"compound_id": 3433989, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-3-METHOXY-2-METHYL-N-(PROPYLDISULFANYL)BENZOHYDRAZIDE", "inchikey": "ZGIDNITVFSFTRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2O3S2/c1-9-13-31-32-27(24(29)21-11-10-12-22(30-8)19(21)4)26(25(5,6)7)23(28)20-15-17(2)14-18(3)16-20/h10-12,14-16H,9,13H2,1-8H3", "smiles": "CCCSSN(N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)c2cccc(OC)c2C"}, {"compound_id": 3432181, "pref_name": "NICOTYRINE", "inchikey": "RYFOJXFXERAMLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3", "smiles": "Cn1cccc1c2cccnc2"}, {"compound_id": 3206372, "pref_name": "(E)-3-[6-[1-HYDROXY-3-PYRROLIDINYL-1-(P-TOLYL)PROPYL]-2-PYRIDYL]ACRYLIC ACID", "inchikey": "KBOVTNPKTWUFRD-VAWYXSNFSA-N", "inchi": "InChI=1/C22H26N2O3/c1-17-7-9-18(10-8-17)22(27,13-16-24-14-2-3-15-24)20-6-4-5-19(23-20)11-12-21(25)26/h4-12,27H,2-3,13-16H2,1H3,(H,25,26)", "smiles": "O=C(O)C=CC=1N=C(C=CC1)C(O)(C2=CC=C(C=C2)C)CCN3CCCC3"}, {"compound_id": 3251452, "pref_name": "TETRASODIUM 4-AMINO-5-HYDROXY-6-[[2-METHOXY-5-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-3-[[4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "GJPONJURWYSMLN-UHFFFAOYSA-J", "inchi": "InChI=1/C27H27N5O20S6.4Na/c1-50-20-7-6-18(54(36,37)11-9-52-58(47,48)49)14-19(20)30-32-26-22(56(41,42)43)13-15-12-21(55(38,39)40)25(24(28)23(15)27(26)33)31-29-16-2-4-17(5-3-16)53(34,35)10-8-51-57(44,45)46;;;;/h2-7,12-14,33H,8-11,28H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(N=NC=2C(N)=C3C(O)=C(N=NC4=CC(=CC=C4OC)S(=O)(=O)CCOS(=O)(=O)[O-])C(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1"}, {"compound_id": 3192947, "pref_name": "3-[2-[4-(4-FLUOROBENZOYL)-1-PIPERIDYL]ETHYL]-2,7-DIMETHYL-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "AXQRPYKSPHUOGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26FN3O2/c1-16-3-8-22-26-17(2)21(24(30)28(22)15-16)11-14-27-12-9-19(10-13-27)23(29)18-4-6-20(25)7-5-18/h3-8,15,19H,9-14H2,1-2H3", "smiles": "O=C1C(=C(N=C2C=CC(=CN12)C)C)CCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3"}, {"compound_id": 3232671, "pref_name": "(S)-10-HYDROXYWARFARIN", "inchikey": "KLDFTXZRAPVGLB-MYJWUSKBSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)17(21)15(12-7-3-2-4-8-12)16-18(22)13-9-5-6-10-14(13)24-19(16)23/h2-10,15,17,21,23H,1H3/t15-,17?/m0/s1", "smiles": "CC(=O)C([C@@H](c1ccccc1)c1c(=O)c2ccccc2oc1O)O"}, {"compound_id": 3215080, "pref_name": "1,2-PROPYLENE GLYCOL", "inchikey": "DNIAPMSPPWPWGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3", "smiles": "CC(O)CO"}, {"compound_id": 3226838, "pref_name": "TETRASODIUM N,N'-ETHYLENEBIS[N-(2-CARBOXYLATOETHYL)-\u00df-ALANINATE]", "inchikey": "CJVPOGPEEJPBFT-UHFFFAOYSA-J", "inchi": "InChI=1/C14H24N2O8.4Na/c17-11(18)1-5-15(6-2-12(19)20)9-10-16(7-3-13(21)22)8-4-14(23)24;;;;/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-]"}, {"compound_id": 3447727, "pref_name": "N-(2,4-DIFLUOROPHENYL)-1-ETHYL-3-(3-(TRIFLUOROMETHYL)PHENOXY)-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "SFSRIZBRMJGRRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F5N3O2/c1-2-27-10-14(17(28)25-16-7-6-12(20)9-15(16)21)18(26-27)29-13-5-3-4-11(8-13)19(22,23)24/h3-10H,2H2,1H3,(H,25,28)", "smiles": "CCn1cc(C(=O)Nc2ccc(F)cc2F)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3234356, "pref_name": "DIPROPYLENE GLYCOL, DIBENZOATE", "inchikey": "IZYUWBATGXUSIK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22O5/c1-3-17(24-19(21)15-11-7-5-8-12-15)23-18(4-2)25-20(22)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3", "smiles": "O=C(OC(OC(OC(=O)C=1C=CC=CC1)CC)CC)C=2C=CC=CC2"}, {"compound_id": 3255078, "pref_name": "1,8-OCTANEDIAMINE", "inchikey": "PWGJDPKCLMLPJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2", "smiles": "NCCCCCCCCN"}, {"compound_id": 3245495, "pref_name": "ETHANOL, 2-(PENTYLAMINO)-", "inchikey": "SALYKAIZVOFAEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO/c1-2-3-4-5-8-6-7-9/h8-9H,2-7H2,1H3", "smiles": "CCCCCNCCO"}, {"compound_id": 3437479, "pref_name": "4-[4-(4-ETHYL-PIPERAZIN-1-YL)-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "NBWRKVXXAJVOED-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22F3N9O/c1-2-36-9-11-37(12-10-36)23-33-22(32-17-8-7-16(14-29)19(13-17)25(26,27)28)34-24(35-23)38-21-18-5-3-4-6-20(18)30-15-31-21/h3-8,13,15H,2,9-12H2,1H3,(H,32,33,34,35)", "smiles": "CCN1CCN(CC1)c2nc(Nc3ccc(C#N)c(c3)C(F)(F)F)nc(Oc4ncnc5ccccc45)n2"}, {"compound_id": 3439861, "pref_name": "N-ALLYL-S-(2,3,4,5,6-PENTABROMOBENZYL)ISOTHIOURONIUM BROMIDE", "inchikey": "IJCQMNLAJBUIEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Br5N2S.BrH/c1-2-3-18-11(17)19-4-5-6(12)8(14)10(16)9(15)7(5)13;/h2H,1,3-4H2,(H2,17,18);1H", "smiles": "Br.Brc1c(Br)c(Br)c(CSC(=N)NCC=C)c(Br)c1Br"}, {"compound_id": 3197474, "pref_name": "LACTO-N-HEXAOSE", "inchikey": "ZDZMLVPSYYRJNI-WUQAQFCDSA-N", "inchi": "InChI=1S/C40H68N2O31/c1-10(49)41-19-26(58)33(71-38-29(61)27(59)22(54)14(5-45)66-38)17(8-48)68-36(19)64-9-18-25(57)35(31(63)40(69-18)70-32(13(52)4-44)21(53)12(51)3-43)73-37-20(42-11(2)50)34(24(56)16(7-47)65-37)72-39-30(62)28(60)23(55)15(6-46)67-39/h3,12-40,44-48,51-63H,4-9H2,1-2H3,(H,41,49)(H,42,50)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25-,26+,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-/m0/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]3O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O"}, {"compound_id": 3225680, "pref_name": "PROPANOIC ACID, 2-CHLORO-, METHYL ESTER", "inchikey": "JLEJCNOTNLZCHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO2/c1-3(5)4(6)7-2/h3H,1-2H3", "smiles": "COC(=O)C(C)Cl"}, {"compound_id": 3211490, "pref_name": "VANILLIN BUTYLENE GLYCOL ACETAL", "inchikey": "KELZBYQXUNVXEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-8-9(2)13-11(12-8)10-6-4-3-5-7-10/h3-9,11H,1-2H3", "smiles": "CC1OC(OC1C)c2ccccc2"}, {"compound_id": 3233795, "pref_name": "2-[[4-[ETHYL[2-(TRIMETHYLAMMONIO)ETHYL]AMINO]PHENYL]AZO]-6-METHOXY-3-METHYLBENZOTHIAZOLIUM SULPHATE", "inchikey": "CFQDMGTZDYNPHX-UHFFFAOYSA-L", "inchi": "InChI=1/C22H31N5OS.H2O4S/c1-7-26(14-15-27(3,4)5)18-10-8-17(9-11-18)23-24-22-25(2)20-13-12-19(28-6)16-21(20)29-22;1-5(2,3)4/h8-13,16H,7,14-15H2,1-6H3;(H2,1,2,3,4)/q+2;/p-2", "smiles": "[O-]S([O-])(=O)=O.C[N+](C)(C)CCN(CC)c1ccc(cc1)N=Nc3sc2cc(ccc2[n+]3C)OC"}, {"compound_id": 3443475, "pref_name": "(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-(BENZYLAMINO)BUTAN-2-YL)-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,12-DIYL DIACETATE", "inchikey": "GCGGBOVKXMIELK-ZTEQKXOESA-N", "inchi": "InChI=1S/C34H51NO4/c1-22(16-18-35-21-25-9-7-6-8-10-25)29-13-14-30-28-12-11-26-19-27(38-23(2)36)15-17-33(26,4)31(28)20-32(34(29,30)5)39-24(3)37/h6-10,22,26-32,35H,11-21H2,1-5H3/t22-,26-,27-,28+,29-,30+,31+,32+,33+,34-/m1/s1", "smiles": "C[C@H](CCNCc1ccccc1)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@H](CC[C@]5(C)[C@H]4C[C@H](OC(=O)C)[C@]23C)OC(=O)C"}, {"compound_id": 3199417, "pref_name": "4-BENZYL-2,6-DICHLOROPHENOL", "inchikey": "NLZPGZAUQYVFHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2O/c14-11-7-10(8-12(15)13(11)16)6-9-4-2-1-3-5-9/h1-5,7-8,16H,6H2", "smiles": "Oc1c(Cl)cc(Cc2ccccc2)cc1Cl"}, {"compound_id": 3214750, "pref_name": "3,7-DIMETHYL-6-OCTENYL METHACRYLATE", "inchikey": "ODMBLKQTVUQJFT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,13H,3,6,8-10H2,1-2,4-5H3", "smiles": "O=C(OCCC(C)CCC=C(C)C)C(=C)C"}, {"compound_id": 3210078, "pref_name": "METHYL 4-SULPHAMOYLBENZOATE", "inchikey": "XLOVNJUCAFIANM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)", "smiles": "COC(=O)c1ccc(cc1)S(=O)(=O)N"}, {"compound_id": 3231659, "pref_name": "CYCLONONANONE", "inchikey": "BAUZLFKYYIVGPM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c10-9-7-5-3-1-2-4-6-8-9/h1-8H2", "smiles": "O=C1CCCCCCCC1"}, {"compound_id": 3245264, "pref_name": "1-ALLYL-3-[3-(TRIETHOXYSILYL)PROPYL]THIOUREA", "inchikey": "PSFQGWZJTWOKRW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28N2O3SSi/c1-5-10-14-13(19)15-11-9-12-20(16-6-2,17-7-3)18-8-4/h5H,1,6-12H2,2-4H3,(H2,14,15,19)", "smiles": "S=C(NCC=C)NCCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3213609, "pref_name": "(2,2-DIMETHYL-3H-1-BENZOFURAN-7-YL) N-DIBUTYLSULFINAMOYL-N-METHYLCARBAMATE", "inchikey": "YNQSDWJJQZKEPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32N2O4S/c1-6-8-13-22(14-9-7-2)27(24)21(5)19(23)25-17-12-10-11-16-15-20(3,4)26-18(16)17/h10-12H,6-9,13-15H2,1-5H3", "smiles": "CCCCN(CCCC)S(=O)N(C)C(=O)Oc1cccc2CC(C)(C)Oc12"}, {"compound_id": 3459484, "pref_name": "2-(5-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-3-(4-FLUOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)THIAZOL-4(5H)-ONE", "inchikey": "JRPZYKUXPVICDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClFN4OS/c1-12-2-7-17-14(8-12)9-16(21(23)25-17)19-10-18(13-3-5-15(24)6-4-13)27-28(19)22-26-20(29)11-30-22/h2-9,19H,10-11H2,1H3", "smiles": "Cc1ccc2nc(Cl)c(cc2c1)C3CC(=NN3C4=NC(=O)CS4)c5ccc(F)cc5"}, {"compound_id": 3454203, "pref_name": "2-(3-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-N-ETHYL-2-METHOXYACETAMIDE", "inchikey": "YUXKKMRSKCWHCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3/c1-5-21-20(22)19(23-4)17-8-6-7-16(12-17)13-24-18-11-14(2)9-10-15(18)3/h6-12,19H,5,13H2,1-4H3,(H,21,22)", "smiles": "CCNC(=O)C(OC)c1cccc(COc2cc(C)ccc2C)c1"}, {"compound_id": 3450770, "pref_name": "2-ISOPROPENYL-2,3-DIHYDROBENZOFURAN", "inchikey": "DMSKTCLGSUVYMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O/c1-8(2)11-7-9-5-3-4-6-10(9)12-11/h3-6,11H,1,7H2,2H3", "smiles": "CC(=C)C1Cc2ccccc2O1"}, {"compound_id": 3426572, "pref_name": "[9-(3-FLUORO-BENZYL)-9H-PURIN-6-YL]-DIMETHYL-AMINE ", "inchikey": "KEABUNIFWPBMLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14FN5/c1-19(2)13-12-14(17-8-16-13)20(9-18-12)7-10-4-3-5-11(15)6-10/h3-6,8-9H,7H2,1-2H3", "smiles": "CN(C)c1ncnc2c1ncn2Cc3cccc(F)c3"}, {"compound_id": 3211248, "pref_name": "1,5-BIS(4-CHLOROPHENYL)-2,5-DIHYDRO-2,2-DIMETHYL-1H-IMIDAZO(4,5-B)PHENAZINE", "inchikey": "HFSRYMCNSIJDJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20Cl2N4/c1-27(2)31-23-16-25-22(15-26(23)33(27)20-13-9-18(29)10-14-20)30-21-5-3-4-6-24(21)32(25)19-11-7-17(28)8-12-19/h3-16H,1-2H3", "smiles": "CC1(C)N=c2cc3n(c4ccc(Cl)cc4)c4c(cccc4)nc3cc2N1c1ccc(Cl)cc1"}, {"compound_id": 3235665, "pref_name": "2-[2-[4-[(2-CYANOETHYL)METHYLAMINO]PHENYL]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM CHLORIDE", "inchikey": "NJIRSTSECXKPCO-UHFFFAOYSA-M", "inchi": "InChI=1/C23H26N3.ClH/c1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24;/h5-6,8-15H,7,17H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].N#CCCN(C1=CC=C(C=C1)C=CC2=[N+](C=3C=CC=CC3C2(C)C)C)C"}, {"compound_id": 3450186, "pref_name": "(+)-(R)-1-(1-PHENYLETHYL)-3-O-TOLYLUREA ", "inchikey": "ZZDCGGRJTTVSHP-CYBMUJFWSA-N", "inchi": "InChI=1S/C16H18N2O/c1-12-8-6-7-11-15(12)18-16(19)17-13(2)14-9-4-3-5-10-14/h3-11,13H,1-2H3,(H2,17,18,19)/t13-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccccc1C)c2ccccc2"}, {"compound_id": 3207338, "pref_name": "4-HYDROXY-7-[(3-NITROBENZOYL)AMINO]-2-NAPHTHALENESULFONIC ACID", "inchikey": "KHRQOWDLOIPDEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O7S/c20-16-9-14(27(24,25)26)8-11-6-12(4-5-15(11)16)18-17(21)10-2-1-3-13(7-10)19(22)23/h1-9,20H,(H,18,21)(H,24,25,26)", "smiles": "Oc1cc(cc2c1ccc(NC(=O)c1cc(ccc1)[N+](=O)[O-])c2)S(=O)(=O)O"}, {"compound_id": 3252220, "pref_name": "3,4,5-TRIMETHOXYANILINE", "inchikey": "XEFRNCLPPFDWAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,10H2,1-3H3", "smiles": "COc1cc(N)cc(OC)c1OC"}, {"compound_id": 3258181, "pref_name": "4,6-DICHLOROPYRIMIDINE METHYL SULPHIDE", "inchikey": "FCMLONIWOAGZJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4Cl2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3", "smiles": "CSc1nc(Cl)cc(Cl)n1"}, {"compound_id": 3222869, "pref_name": "(3S)-3,7-DIMETHYL-6-OCTENYL(2E)-2-METHYL-2-BUTENOATE", "inchikey": "UCFQYMKLDPWFHZ-VYAXBHEWSA-N", "inchi": "InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6+/t13-/m0/s1", "smiles": "CC=C(/C)C(=O)OCC[C@@H](C)CCC=C(C)C"}, {"compound_id": 3208003, "pref_name": "12H-DIBENZO[D,G][1,3,2]DIOXAPHOSPHOCIN, 2,4,8,10-TETRAKIS(1,1-DIMETHYLETHYL)-6-FLUORO-12-METHYL-", "inchikey": "MYMKXVFDVQUQLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H44FO2P/c1-18-21-14-19(27(2,3)4)16-23(29(8,9)10)25(21)32-34(31)33-26-22(18)15-20(28(5,6)7)17-24(26)30(11,12)13/h14-18H,1-13H3", "smiles": "C1=C3C(=C(C=C1C(C)(C)C)C(C)(C)C)OP(OC2=C(C=C(C=C2C3C)C(C)(C)C)C(C)(C)C)F"}, {"compound_id": 3439164, "pref_name": "9-O-ERYTHROL-BERBERINE", "inchikey": "LJCOGHDZOUNXNR-MOPGFXCFSA-N", "inchi": "InChI=1S/C23H24NO7/c1-28-20-3-2-13-6-17-15-8-22-21(30-12-31-22)7-14(15)4-5-24(17)9-16(13)23(20)29-11-19(27)18(26)10-25/h2-3,6-9,18-19,25-27H,4-5,10-12H2,1H3/q+1/t18-,19+/m1/s1", "smiles": "COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC[C@H](O)[C@H](O)CO"}, {"compound_id": 3443035, "pref_name": "10-[3'-N-MORPHOLINOPROPYL]-1,3-DIMETHYL-10H-ACRIDINONE", "inchikey": "SXDAEQNHCPIXMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O2/c1-16-14-17(2)21-20(15-16)24(9-5-8-23-10-12-26-13-11-23)19-7-4-3-6-18(19)22(21)25/h3-4,6-7,14-15H,5,8-13H2,1-2H3", "smiles": "Cc1cc(C)c2C(=O)c3ccccc3N(CCCN4CCOCC4)c2c1"}, {"compound_id": 3437070, "pref_name": "N-(3,5-DIMETHYLPYRAZOLE-4-YL)PIPERIDINE-3-CARBOXAMIDE", "inchikey": "WKMZYAMBZVKFGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O/c1-7-10(8(2)15-14-7)13-11(16)9-4-3-5-12-6-9/h3-6H,1-2H3,(H,13,16)(H,14,15)", "smiles": "Cc1n[nH]c(C)c1NC(=O)c2cccnc2"}, {"compound_id": 2319933, "pref_name": "PHENYLEPHRINE BITARTRATE", "inchikey": "NHKOTKKHHYKARN-FVGYRXGTSA-N", "inchi": "InChI=1S/C9H13NO2.C4H6O6/c1-10-6-9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m0./s1", "smiles": "CNC[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3233508, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXAHEXACOSANOIC ACID, 26-(OCTYLPHENOXY)-", "inchikey": "LQGIRXNHIMWFSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H56O11/c1-2-3-4-5-6-7-10-30-11-8-9-12-31(30)43-28-27-41-24-23-39-20-19-37-16-15-35-13-14-36-17-18-38-21-22-40-25-26-42-29-32(33)34/h8-9,11-12H,2-7,10,13-29H2,1H3,(H,33,34)", "smiles": "CCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O"}, {"compound_id": 3439645, "pref_name": "2-[{(FURFURYL)AMINO}METHYL]-8-PHENYL-PYRAZOLO[3,4-D][1,3,4]THIADIAZOLO[3,2-A]PYRIMIDIN-4(1H)-ONE", "inchikey": "LWKQTAVYUHMAHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N6O2S/c25-17-14-10-20-23(12-5-2-1-3-6-12)16(14)21-18-24(17)22-15(27-18)11-19-9-13-7-4-8-26-13/h1-8,10,19H,9,11H2", "smiles": "O=C1N2N=C(CNCc3occc3)SC2=Nc4c1cnn4c5ccccc5"}, {"compound_id": 3431944, "pref_name": "DIPROPYL PHENYL(3,4,5-TRIMETHOXYBENZAMIDO)METHYLPHOSPHONATE", "inchikey": "KFOIZAWOWBSQPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32NO7P/c1-6-13-30-32(26,31-14-7-2)23(17-11-9-8-10-12-17)24-22(25)18-15-19(27-3)21(29-5)20(16-18)28-4/h8-12,15-16,23H,6-7,13-14H2,1-5H3,(H,24,25)", "smiles": "CCCOP(=O)(OCCC)C(NC(=O)c1cc(OC)c(OC)c(OC)c1)c2ccccc2"}, {"compound_id": 3451611, "pref_name": "4-PHENYL-2-[(4-METHOXYBENZYLIDEN)-N-ACETYL-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "OUGWEYVZLIYNOH-UDWIEESQSA-N", "inchi": "InChI=1S/C19H17N3O2Se/c1-14(23)22(20-12-15-8-10-17(24-2)11-9-15)19-21-18(13-25-19)16-6-4-3-5-7-16/h3-13H,1-2H3/b20-12+", "smiles": "COc1ccc(\\C=N\\N(C(=O)C)C2=NC(=C[Se]2)c3ccccc3)cc1"}, {"compound_id": 3435978, "pref_name": "1-(5-(4-(DIMETHYLAMINO)PHENYL)-3-(5-HYDROXYBENZOFURAN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-(6H-INDOLO[2,3-B]QUINOXALIN-6-YL)ETHANONE", "inchikey": "ZLCUISAOGBKBPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H28N6O3/c1-39(2)23-13-11-21(12-14-23)30-19-28(32-18-22-17-24(42)15-16-31(22)44-32)38-41(30)33(43)20-40-29-10-6-3-7-25(29)34-35(40)37-27-9-5-4-8-26(27)36-34/h3-18,30,42H,19-20H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2C(=O)Cn3c4ccccc4c5nc6ccccc6nc35)c7oc8ccc(O)cc8c7"}, {"compound_id": 3196205, "pref_name": "4-METHYLUMBELLIFERYL HEPTANOATE", "inchikey": "FFNBFZWIBOIPIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O4/c1-3-4-5-6-7-16(18)20-13-8-9-14-12(2)10-17(19)21-15(14)11-13/h8-11H,3-7H2,1-2H3", "smiles": "CCCCCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2"}, {"compound_id": 3453958, "pref_name": "N-TERT-BUTYL-N'-(4-BUTYLBENZOYL)-2-CHLORO-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "WVTHKGZASIXDOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31ClN2O2/c1-7-8-9-18-10-12-19(13-11-18)22(28)26-27(24(4,5)6)23(29)20-15-16(2)14-17(3)21(20)25/h10-15H,7-9H2,1-6H3,(H,26,28)", "smiles": "CCCCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2Cl)C(C)(C)C"}, {"compound_id": 3225878, "pref_name": "3,4-DICHLOROPHENYL ISOCYANATE", "inchikey": "MFUVCHZWGSJKEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H", "smiles": "Clc1ccc(cc1Cl)N=C=O"}, {"compound_id": 3250084, "pref_name": "PHENOTHIAZINE-2-CARBONITRILE", "inchikey": "XZSIGWOVDPSPMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N2S/c14-8-9-5-6-13-11(7-9)15-10-3-1-2-4-12(10)16-13/h1-7,15H", "smiles": "N#Cc1ccc2Sc3ccccc3Nc2c1"}, {"compound_id": 2324049, "pref_name": "AMOROLFINE", "inchikey": "MQHLMHIZUIDKOO-AYHJJNSGSA-N", "inchi": "InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+", "smiles": "CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1"}, {"compound_id": 3442070, "pref_name": "(1R,2R,4S,7R,8S)-4,7,11,11-TETRAMETHYL-12-OXA-TRICYCLO[6.3.1.0*1,7*]DODECANE-2,4-DIOL", "inchikey": "ZJJAQNUOYULQTH-ZVJHWVFESA-N", "inchi": "InChI=1S/C15H26O3/c1-12(2)6-5-11-14(4)8-7-13(3,17)9-10(16)15(12,14)18-11/h10-11,16-17H,5-9H2,1-4H3/t10-,11+,13+,14-,15-/m1/s1", "smiles": "C[C@]1(O)CC[C@]2(C)[C@@H]3CCC(C)(C)[C@]2(O3)[C@H](O)C1"}, {"compound_id": 3234104, "pref_name": "TRETHINIUM TOSILATE", "inchikey": "KTYUMBVKMXGUNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N/c1-3-13(2)9-8-11-6-4-5-7-12(11)10-13/h4-7H,3,8-10H2,1-2H3/q+1", "smiles": "CC[N+]1(C)CCc2ccccc2C1.Cc3ccc(cc3)[S]([O-])(=O)=O"}, {"compound_id": 3433295, "pref_name": "PHYLLOSTIN", "inchikey": "YRHWCZIEBATYGC-ZLNHGNLKSA-N", "inchi": "InChI=1S/C11H14O6/c1-5-10(13)17-9-7(12)3-6(11(14)15-2)4-8(9)16-5/h3,5,7-9,12H,4H2,1-2H3/t5-,7-,8+,9+/m1/s1", "smiles": "COC(=O)C1=C[C@@H](O)[C@@H]2OC(=O)[C@@H](C)O[C@H]2C1"}, {"compound_id": 3436378, "pref_name": "4-(5-BROMO-1H-BENZO[D]IMIDAZOL-2-YL)-7-METHOXYTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "HTCKJMIGUPGBRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11BrN6O/c1-25-11-3-5-15-9(6-11)7-12(17-21-22-23-24(15)17)16-19-13-4-2-10(18)8-14(13)20-16/h2-8H,1H3,(H,19,20)", "smiles": "COc1ccc2c(c1)cc(c3nc4cc(Br)ccc4[nH]3)c5nnnn25"}, {"compound_id": 3250931, "pref_name": "FERRIC CHLORIDE FE 59", "inchikey": "RBTARNINKXHZNM-LZPLZWJISA-K", "inchi": "InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3/i;;;1+3", "smiles": "Cl[59Fe](Cl)Cl"}, {"compound_id": 3223085, "pref_name": "BUTYL PYRIDINE-2-CARBOXYLATE", "inchikey": "HZUPDAXALKWCGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-3-8-13-10(12)9-6-4-5-7-11-9/h4-7H,2-3,8H2,1H3", "smiles": "CCCCOC(=O)c1ncccc1"}, {"compound_id": 2319372, "pref_name": "IBUTAMOREN MESYLATE", "inchikey": "DUGMCDWNXXFHDE-VZYDHVRKSA-N", "inchi": "InChI=1S/C27H36N4O5S.CH4O3S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27;1-5(2,3)4/h4-12,22H,13-19,28H2,1-3H3,(H,29,33);1H3,(H,2,3,4)/t22-;/m1./s1", "smiles": "CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.CS(=O)(=O)O"}, {"compound_id": 3217414, "pref_name": "2-ACETYL-1,2,3,4-TETRAHYDRONAPHTHALEN-1-ONE", "inchikey": "BSELJBOMYPMBNL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O2/c1-8(13)10-7-6-9-4-2-3-5-11(9)12(10)14/h2-5,10H,6-7H2,1H3", "smiles": "O=C1C=2C=CC=CC2CCC1C(=O)C"}, {"compound_id": 3194372, "pref_name": "CIS-2-VINYL-1,3-DIOXOLANE-4-METHANOL", "inchikey": "JMAUXGPDSZGZAJ-RITPCOANSA-N", "inchi": "InChI=1/C6H10O3/c1-2-6-8-4-5(3-7)9-6/h2,5-7H,1,3-4H2", "smiles": "OC[C@@H]1CO[C@@H](O1)C=C"}, {"compound_id": 3241199, "pref_name": "QUINOLINE-2-CARBONITRILE", "inchikey": "WDXARTMCIRVMAE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6N2/c11-7-9-6-5-8-3-1-2-4-10(8)12-9/h1-6H", "smiles": "N#CC=1N=C2C=CC=CC2=CC1"}, {"compound_id": 2123474, "pref_name": "CISATRACURIUM BESYLATE", "inchikey": "XXZSQOVSEBAPGS-DONVQRBFSA-L", "inchi": "InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1", "smiles": "COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1"}, {"compound_id": 3255882, "pref_name": "DISODIUM 4-(2-ETHYLHEXYL) 2-SULPHONATOSUCCINATE", "inchikey": "KMXXRPGQXIGGPO-UHFFFAOYSA-L", "inchi": "InChI=1/C12H22O7S.2Na/c1-3-5-6-9(4-2)8-19-11(13)7-10(12(14)15)20(16,17)18;;/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17,18);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(OCC(CC)CCCC)CC(C(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3225889, "pref_name": "CARBETOCIN", "inchikey": "NSTRIRCPWQHTIA-DTRKZRJBSA-N", "inchi": "InChI=1/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)", "smiles": "O=C(N)CNC(=O)C(NC(=O)C1N(C(=O)C2NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCCSC2)CC3=CC=C(OC)C=C3)C(C)CC)CCC(=O)N)CC(=O)N)CCC1)CC(C)C"}, {"compound_id": 3212498, "pref_name": "3-METHYLCYCLOHEXANONE", "inchikey": "UJBOOUHRTQVGRU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3", "smiles": "O=C1CCCC(C)C1"}, {"compound_id": 3239629, "pref_name": "(6R-TRANS)-7-AMINO-3-(((2-METHYL-2H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "YSJAUKRNDUDOGZ-SVGQVSJJSA-N", "inchi": "InChI=1S/C10H12N6O3S2/c1-15-13-10(12-14-15)21-3-4-2-20-8-5(11)7(17)16(8)6(4)9(18)19/h5,8H,2-3,11H2,1H3,(H,18,19)/t5-,8-/m1/s1", "smiles": "Cn1nnc(SCC2=C(N3[C@H](SC2)[C@H](N)C3=O)C(=O)O)n1"}, {"compound_id": 3241369, "pref_name": "2-HYDROXY-4-METHOXYBENZOPHENONE", "inchikey": "DXGLGDHPHMLXJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3", "smiles": "c1(C(c2ccccc2)=O)c(cc(OC)cc1)O"}, {"compound_id": 3450716, "pref_name": "5-BENZO[1,3]DIOXOL-5-YL-3-(4-NITROPHENYL)-6-CARBETHOXY-2-CYCLOHEXEN-1-ONE", "inchikey": "PWTRPFYOHPANOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO7/c1-2-28-22(25)21-17(14-5-8-19-20(11-14)30-12-29-19)9-15(10-18(21)24)13-3-6-16(7-4-13)23(26)27/h3-8,10-11,17,21H,2,9,12H2,1H3", "smiles": "CCOC(=O)C1C(CC(=CC1=O)c2ccc(cc2)[N+](=O)[O-])c3ccc4OCOc4c3"}, {"compound_id": 3435986, "pref_name": "1-(3-(5-HYDROXYBENZOFURAN-2-YL)-5-(4-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-(6H-INDOLO[2,3-B]QUINOXALIN-6-YL)ETHANONE", "inchikey": "XONPRZOXYWYNLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H25N5O4/c1-42-23-13-10-20(11-14-23)29-18-27(31-17-21-16-22(40)12-15-30(21)43-31)37-39(29)32(41)19-38-28-9-5-2-6-24(28)33-34(38)36-26-8-4-3-7-25(26)35-33/h2-17,29,40H,18-19H2,1H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)Cn3c4ccccc4c5nc6ccccc6nc35)c7oc8ccc(O)cc8c7"}, {"compound_id": 3433236, "pref_name": "1-(DIETHOXYPHOSPHORYL)PROPYL 2-(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "BJNSFJURBJFSFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21Cl2O6P/c1-4-15(24(19,21-5-2)22-6-3)23-14(18)10-20-13-8-7-11(16)9-12(13)17/h7-9,15H,4-6,10H2,1-3H3", "smiles": "CCOP(=O)(OCC)C(CC)OC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3228347, "pref_name": "3-DESMETHYL-F8426-PROPIONIC ACID", "inchikey": "QCVQUFRJVIJPLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClF3N3O3/c13-7-4-8(14)9(3-6(7)1-2-10(20)21)19-12(22)18(5-17-19)11(15)16/h3-5,11H,1-2H2,(H,20,21)", "smiles": "O=C(O)CCc1cc(c(F)cc1Cl)N2N=CN(C2=O)C(F)F"}, {"compound_id": 3197581, "pref_name": "ETHANE, 2-BROMO-1,1-DIMETHOXY-", "inchikey": "FUSFWUFSEJXMRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9BrO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3", "smiles": "COC(CBr)OC"}, {"compound_id": 3248178, "pref_name": "TETRASODIUM 4,4'-BIS[[4-[(2-CARBAMOYLETHYL)(2-HYDROXYETHYL)AMINO]-6-(P-SULPHONATOANILINO)-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "BHMCWKHQTHVFST-MBCFVHIPSA-J", "inchi": "InChI=1/C42H46N14O16S4.4Na/c43-35(59)15-17-55(19-21-57)41-51-37(45-27-7-11-31(12-8-27)73(61,62)63)49-39(53-41)47-29-5-3-25(33(23-29)75(67,68)69)1-2-26-4-6-30(24-34(26)76(70,71)72)48-40-50-38(46-28-9-13-32(14-10-28)74(64,65)66)52-42(54-40)56(20-22-58)18-16-36(44)60;;;;/h1-14,23-24,57-58H,15-22H2,(H2,43,59)(H2,44,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(N)CCN(C=1N=C(N=C(N1)NC2=CC=C(C=CC3=CC=C(C=C3S(=O)(=O)[O-])NC4=NC(=NC(=N4)N(CCO)CCC(=O)N)NC5=CC=C(C=C5)S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])NC6=CC=C(C=C6)S(=O)(=O)[O-])CCO"}, {"compound_id": 2319496, "pref_name": "IBOGAINE", "inchikey": "HSIBGVUMFOSJPD-NXWOVTFFSA-N", "inchi": "InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1", "smiles": "CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13"}, {"compound_id": 3218580, "pref_name": "SODIUM 2-FORMYLBENZENESULFONATE", "inchikey": "ADPUQRRLAAPXGT-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H6O4S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-5H,(H,9,10,11)", "smiles": "[Na+].[O-]S(=O)(=O)c1c(C=O)cccc1"}, {"compound_id": 3441338, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(2,3,4,5-TETRAFLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "SAVVFJSYAYQNHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClF4N4O3/c1-17(2,3)26-16(27)11(18)9(5-23-26)28-6-10-24-25-15(29-10)7-4-8(19)13(21)14(22)12(7)20/h4-5H,6H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3cc(F)c(F)c(F)c3F"}, {"compound_id": 3427672, "pref_name": "2-{4-[3-(4-PYRIMIDIN-2-YL-PIPERAZIN-1-YL)-PROPOXY]-PHENYL}-1H-BENZOIMIDAZOLE ", "inchikey": "HKDCDBFKNRMFSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6O/c1-2-6-22-21(5-1)27-23(28-22)19-7-9-20(10-8-19)31-18-4-13-29-14-16-30(17-15-29)24-25-11-3-12-26-24/h1-3,5-12H,4,13-18H2,(H,27,28)", "smiles": "C(COc1ccc(cc1)c2nc3ccccc3[nH]2)CN4CCN(CC4)c5ncccn5"}, {"compound_id": 3196082, "pref_name": "METHYL 4-[(PROPIONYL)PHENYLAMINO]PIPERIDINE-4-CARBOXYLATE", "inchikey": "HFNFODVRYCEIQL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22N2O3/c1-3-14(19)18(13-7-5-4-6-8-13)16(15(20)21-2)9-11-17-12-10-16/h4-8,17H,3,9-12H2,1-2H3", "smiles": "O=C(OC)C1(N(C=2C=CC=CC2)C(=O)CC)CCNCC1"}, {"compound_id": 3197280, "pref_name": "DIETHYL 5-NITROISOPHTHALATE", "inchikey": "PYBFOSCCWZPUSC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13NO6/c1-3-18-11(14)8-5-9(12(15)19-4-2)7-10(6-8)13(16)17/h5-7H,3-4H2,1-2H3", "smiles": "O=C(OCC)C=1C=C(C=C(C1)[N+](=O)[O-])C(=O)OCC"}, {"compound_id": 3429395, "pref_name": "2-(2-(METHYLTHIO)PHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "CWXLYGZJGRCNLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NOS/c1-19-15-10-6-5-9-13(15)16-17-14(11-18-16)12-7-3-2-4-8-12/h2-10,14H,11H2,1H3", "smiles": "CSc1ccccc1C2=NC(CO2)c3ccccc3"}, {"compound_id": 3211684, "pref_name": "HEXACHLORO-1,3-BUTADIENE", "inchikey": "RWNKSTSCBHKHTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10", "smiles": "ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl"}, {"compound_id": 3197418, "pref_name": "SODIUM 9-(HYDROXYPHENYL)NONANESULPHONATE", "inchikey": "AZPBWQKIWDFCAN-UHFFFAOYSA-M", "inchi": "InChI=1/C15H24O4S.Na/c16-15-12-8-7-11-14(15)10-6-4-2-1-3-5-9-13-20(17,18)19;/h7-8,11-12,16H,1-6,9-10,13H2,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCCCCCCCC=1C=CC=CC1O"}, {"compound_id": 3237261, "pref_name": "[1,1'-BIPHENYL]-3,3'-DICARBOXYLIC ACID, 4,4'-DIAMINO-", "inchikey": "IIQLVLWFQUUZII-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O4/c15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20)", "smiles": "Nc1c(cc(cc1)c1cc(C(=O)O)c(N)cc1)C(=O)O"}, {"compound_id": 3450436, "pref_name": "5-CHLORO-2-((2,4-DICHLOROPHENOXY)METHYL)-4H-BENZO[3,1]OXAZIN-4-ONE", "inchikey": "WSPPNDPYJPDSFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl3NO3/c16-8-4-5-12(10(18)6-8)21-7-13-19-11-3-1-2-9(17)14(11)15(20)22-13/h1-6H,7H2", "smiles": "Clc1ccc(OCC2=Nc3cccc(Cl)c3C(=O)O2)c(Cl)c1"}, {"compound_id": 2123606, "pref_name": "DEFERASIROX", "inchikey": "BOFQWVMAQOTZIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)", "smiles": "O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1"}, {"compound_id": 3208889, "pref_name": "1,1,2,3,3,3-HEXAFLUORO-1-PROPENE", "inchikey": "HCDGVLDPFQMKDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9", "smiles": "C(=C(F)F)(C(F)(F)F)F"}, {"compound_id": 3429492, "pref_name": "(S)-2-(5-(3-(4-ETHYL-2-METHOXYPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "RBIDPFUSXWXMEN-SFHVURJKSA-N", "inchi": "InChI=1S/C23H28O5/c1-3-16-5-10-21(22(13-16)26-2)28-12-4-11-27-19-8-9-20-17(14-19)6-7-18(20)15-23(24)25/h5,8-10,13-14,18H,3-4,6-7,11-12,15H2,1-2H3,(H,24,25)/t18-/m0/s1", "smiles": "CCc1ccc(OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c(OC)c1"}, {"compound_id": 3440579, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(4-(4-ISOPROPYLPHENYL)-3,5-DIMETHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "GMFNQZXLJALXKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23ClFN3S/c1-13(2)16-9-11-17(12-10-16)20-14(3)22(30-15(20)4)24-27-23(28-29(24)5)21-18(25)7-6-8-19(21)26/h6-13H,1-5H3", "smiles": "CC(C)c1ccc(cc1)c2c(C)sc(c2C)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3437308, "pref_name": "6,6-DICYCLOHEXYL-3-METHOXY-3-(4-(METHYLSULFONYL)PHENYL)-3,6-DIHYDRO-2H-PYRAN", "inchikey": "QDRPVZWQZBIAIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36O4S/c1-28-24(20-13-15-23(16-14-20)30(2,26)27)17-18-25(29-19-24,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h13-18,21-22H,3-12,19H2,1-2H3", "smiles": "COC1(COC(C=C1)(C2CCCCC2)C3CCCCC3)c4ccc(cc4)S(=O)(=O)C"}, {"compound_id": 3241624, "pref_name": "2,3,3',4,4',5-HEXABROMOBIPHENYL", "inchikey": "LSUMPCYLOQMSTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H", "smiles": "BrC1=CC=C(C=C1Br)C1=CC(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3451433, "pref_name": "3-(3-CHLOROPHENYL)-N-CYCLOHEXYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "OMKISVIDALBJIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3S/c17-13-6-4-5-12(11-13)15-9-10-20(19-15)16(21)18-14-7-2-1-3-8-14/h4-6,11,14H,1-3,7-10H2,(H,18,21)", "smiles": "Clc1cccc(c1)C2=NN(CC2)C(=S)NC3CCCCC3"}, {"compound_id": 3213560, "pref_name": "N-BUTYLANILINE", "inchikey": "VSHTWPWTCXQLQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3", "smiles": "CCCCNc1ccccc1"}, {"compound_id": 3217450, "pref_name": "METHYL 2-ETHYL-3-OXOHEXANOATE", "inchikey": "BCOAUCOBZITYQI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O3/c1-4-6-8(10)7(5-2)9(11)12-3/h7H,4-6H2,1-3H3", "smiles": "O=C(OC)C(C(=O)CCC)CC"}, {"compound_id": 3242937, "pref_name": "(Z)-HEPT-4-EN-1-OL", "inchikey": "CUKAXHVLXKIPKF-ARJAWSKDSA-N", "inchi": "InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h3-4,8H,2,5-7H2,1H3", "smiles": "OCCCC=CCC"}, {"compound_id": 3198809, "pref_name": "PERHYDROAZONINE", "inchikey": "NRHDCQLCSOWVTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N/c1-2-4-6-8-9-7-5-3-1/h9H,1-8H2", "smiles": "C1CCCCNCCC1"}, {"compound_id": 3257180, "pref_name": "6-PHENYLHEX-3-EN-2-ONE", "inchikey": "PHEPHOADHFLZJS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-5,7-9H,6,10H2,1H3", "smiles": "O=C(C=CCCC=1C=CC=CC1)C"}, {"compound_id": 2127409, "pref_name": "MK-8245", "inchikey": "UJEAABFSXKCSGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)", "smiles": "O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1"}, {"compound_id": 2125262, "pref_name": "SODIUM MONOFLUOROPHOSPHATE", "inchikey": "BFDWBSRJQZPEEB-UHFFFAOYSA-L", "inchi": "InChI=1S/FH2O3P.2Na/c1-5(2,3)4;;/h(H2,2,3,4);;/q;2*+1/p-2", "smiles": "O=P([O-])([O-])F.[Na+].[Na+]"}, {"compound_id": 3213758, "pref_name": "4,5-DIMETHYL-2-NITROANILINE", "inchikey": "PINGKGKKUSYUAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-5-3-7(9)8(10(11)12)4-6(5)2/h3-4H,9H2,1-2H3", "smiles": "Cc1c(C)cc(c(N)c1)[N+](=O)[O-]"}, {"compound_id": 3198635, "pref_name": "8-(DIETHYLAMINO)-3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE", "inchikey": "QIDUEETVXGUHHZ-UHFFFAOYSA-N", "inchi": 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"inchi": "InChI=1S/C23H16BrNO4S2/c24-19-4-2-1-3-17(19)13-29-18-8-7-15-9-14(5-6-16(15)11-18)10-20-22(28)25(12-21(26)27)23(30)31-20/h1-11H,12-13H2,(H,26,27)/b20-10-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4ccccc4Br)ccc3c2)\\C1=O"}, {"compound_id": 3434043, "pref_name": "BUTYL 7-(4-CHLOROBUTANOYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "GMEGJNPKDCJOBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O3/c1-2-3-12-27-21(26)15-6-4-7-17-20(15)24-16-10-9-14(13-18(16)23-17)19(25)8-5-11-22/h4,6-7,9-10,13H,2-3,5,8,11-12H2,1H3", "smiles": "CCCCOC(=O)c1cccc2nc3cc(ccc3nc12)C(=O)CCCCl"}, {"compound_id": 2124781, "pref_name": "NITROFURANTOIN", "inchikey": "NXFQHRVNIOXGAQ-YCRREMRBSA-N", "inchi": "InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+", "smiles": "O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1"}, {"compound_id": 3444323, "pref_name": "2-(((1R,4AS,10AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,5,6,7,8,9,10,10A-DODECAHYDROPHENANTHREN-1-YL)METHYL)FURAN", "inchikey": "ZLMHWEKLLGOBIL-BFDXNLIESA-N", "inchi": "InChI=1S/C24H36O/c1-17(2)18-8-10-21-19(15-18)9-11-22-23(3,12-6-13-24(21,22)4)16-20-7-5-14-25-20/h5,7,14,17-18,22H,6,8-13,15-16H2,1-4H3/t18?,22-,23+,24+/m0/s1", "smiles": "CC(C)C1CCC2=C(CC[C@H]3[C@@](C)(Cc4occc4)CCC[C@]23C)C1"}, {"compound_id": 3432056, "pref_name": "N-BUTYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE ", "inchikey": "GINHYDUSSMVIEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5/c1-2-3-9-16-14-13-10-19-20(15(13)18-11-17-14)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,16,17,18)", "smiles": "CCCCNc1ncnc2c1cnn2c3ccccc3"}, {"compound_id": 3446005, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-4,4-DIMETHYL-3-{[(2-METHYLPROPOXY)CARBONYL]AMINO}PENTANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "UTJLCIUEFPHSNL-DGZIGSSISA-N", "inchi": 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7-[[4-[[3-(AMINOSULPHONYL)PHENYL]AMINO]-6-ANILINO-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[[2-SULPHONATO-4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "TZEBJHPUOJWOMO-UHFFFAOYSA-K", "inchi": "InChI=1/C37H29N11O12S4.3Na/c38-61(50,51)28-8-4-7-24(19-28)40-36-42-35(39-22-5-2-1-3-6-22)43-37(44-36)41-25-11-15-29-21(17-25)18-32(64(58,59)60)33(34(29)49)48-47-30-16-12-26(20-31(30)63(55,56)57)46-45-23-9-13-27(14-10-23)62(52,53)54;;;/h1-20,49H,(H2,38,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H3,39,40,41,42,43,44);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)[O-])NC=5N=C(N=C(N5)NC6=CC=CC(=C6)S(=O)(=O)N)NC=7C=CC=CC7)C(=C2)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3437431, "pref_name": "BENZYL 2-[4-(2-METHYLPROPYL)PHENYL]PROPANOATE", "inchikey": "RWSYPQLFKZKGQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O2/c1-15(2)13-17-9-11-19(12-10-17)16(3)20(21)22-14-18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3", "smiles": 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"InChI=1S/C17H32O4/c1-3-5-7-9-14-20-16(18)12-11-13-17(19)21-15-10-8-6-4-2/h3-15H2,1-2H3", "smiles": "CCCCCCOC(=O)CCCC(=O)OCCCCCC"}, {"compound_id": 3235137, "pref_name": "2,6-DIMETHYL-3-OXYPYRIDINE", "inchikey": "AMQJAKKATFMFTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-5-3-4-7(9)6(2)8-5/h3-4,9H,1-2H3", "smiles": "Cc1nc(C)c(O)cc1"}, {"compound_id": 3204211, "pref_name": "4-METHYLPYRIMIDINE-2-THIOL HYDROCHLORIDE", "inchikey": "UQJLPBLXSJWAKG-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6N2S.ClH/c1-4-2-3-6-5(8)7-4;/h2-3H,1H3,(H,6,7,8);1H", "smiles": "Cl.SC1=NC=CC(=N1)C"}, {"compound_id": 3452815, "pref_name": "(Z)-N-(4-(1,2-DIPHENYLPROP-1-ENYL)PHENYL)METHANESULFONAMIDE", "inchikey": "YTNHWMAMOKUYFM-XLNRJJMWSA-N", "inchi": "InChI=1S/C22H21NO2S/c1-17(18-9-5-3-6-10-18)22(19-11-7-4-8-12-19)20-13-15-21(16-14-20)23-26(2,24)25/h3-16,23H,1-2H3/b22-17-", "smiles": "C\\C(=C(/c1ccccc1)\\c2ccc(NS(=O)(=O)C)cc2)\\c3ccccc3"}, {"compound_id": 3431460, "pref_name": "3-FORMYLBENZOIC ACID", "inchikey": "UHDNUPHSDMOGCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)", "smiles": "OC(=O)c1cccc(C=O)c1"}, {"compound_id": 3459804, "pref_name": "6-(4-CHLOROPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "JPDQEQSHAFPVBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O3/c17-12-5-1-10(2-6-12)14-9-15(19-16(21)18-14)11-3-7-13(8-4-11)20(22)23/h1-8,14H,9H2,(H,18,21)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NC(=O)NC(C2)c3ccc(Cl)cc3"}, {"compound_id": 3452612, "pref_name": "5-CHLORO-2-[2-METHYL-4-(2-OXO-1-TRIFLUOROMETHANESULFONYL-5-TRIFLUOROMETHOXY-1,2-DIHYDROINDOL-3-YLIDENEAMINO)-PHENYL]-ISOINDOLE-1,3-DIONE", "inchikey": "PHTFBWRHMIJIRA-UCMJSZAQSA-N", "inchi": "InChI=1S/C25H12ClF6N3O6S/c1-11-8-13(3-6-18(11)34-21(36)15-5-2-12(26)9-16(15)22(34)37)33-20-17-10-14(41-24(27,28)29)4-7-19(17)35(23(20)38)42(39,40)25(30,31)32/h2-10H,1H3/b33-20-", "smiles": "Cc1cc(ccc1N2C(=O)c3ccc(Cl)cc3C2=O)\\N=C\\4/C(=O)N(c5ccc(OC(F)(F)F)cc45)S(=O)(=O)C(F)(F)F"}, {"compound_id": 3436540, "pref_name": "2-(4-(METHYLSULFONYL)PHENYL)-1-PHENYL-4,5,6,7-TETRAHYDRO-1H-BENZO[D]IMIDAZOLE", "inchikey": "IFOINKMDDYWPES-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O2S/c1-25(23,24)17-13-11-15(12-14-17)20-21-18-9-5-6-10-19(18)22(20)16-7-3-2-4-8-16/h2-4,7-8,11-14H,5-6,9-10H2,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc3CCCCc3n2c4ccccc4"}, {"compound_id": 3434850, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-4-(4-CHLOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)BUT-3-EN-2-OL", "inchikey": "XJWNGTAJODVQLV-VAWYXSNFSA-N", "inchi": "InChI=1S/C24H18Cl3N3O2/c25-18-3-1-17(2-4-18)11-12-24(31,14-30-16-28-15-29-30)22-10-9-21(13-23(22)27)32-20-7-5-19(26)6-8-20/h1-13,15-16,31H,14H2/b12-11+", "smiles": "OC(Cn1cncn1)(\\C=C\\c2ccc(Cl)cc2)c3ccc(Oc4ccc(Cl)cc4)cc3Cl"}, {"compound_id": 3210459, "pref_name": "OXYTOCIN", "inchikey": "XNOPRXBHLZRZKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O"}, {"compound_id": 3439616, "pref_name": "1,1'-(1,4-PHENYLENE)BIS(3-(3-BROMOPHENYL)PROP-2-EN-1-ONE)", "inchikey": "ADEJAXFIQMCDQB-FNCQTZNRSA-N", "inchi": "InChI=1S/C24H16Br2O2/c25-21-5-1-3-17(15-21)7-13-23(27)19-9-11-20(12-10-19)24(28)14-8-18-4-2-6-22(26)16-18/h1-16H/b13-7+,14-8+", "smiles": "Brc1cccc(\\C=C\\C(=O)c2ccc(cc2)C(=O)\\C=C\\c3cccc(Br)c3)c1"}, {"compound_id": 3192902, "pref_name": "5-CARBOXYVANILLIC ACID", "inchikey": "NLSSJYQPZIQJNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)", "smiles": "COc1cc(cc(C(=O)O)c1O)C(=O)O"}, {"compound_id": 3225750, "pref_name": "DIMETHOXYMETHANE", "inchikey": "NKDDWNXOKDWJAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3", "smiles": "COCOC"}, {"compound_id": 3259405, "pref_name": "2-HEPTANOL", "inchikey": "CETWDUZRCINIHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3", "smiles": "CCCCCC(C)O"}, {"compound_id": 3254965, "pref_name": "1-DODECYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "IHWNCNSXOZBQBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(18)16-15(17)19/h2-13H2,1H3,(H,16,18,19)", "smiles": "CCCCCCCCCCCCN1CC(=O)NC1=O"}, {"compound_id": 3455956, "pref_name": "4,6-DIMETHYL-2-(3-METHYL-5-PHENYL-1H-PYRAZOL-1-YL)PYRIMIDINE", "inchikey": "VKHVFOOJYZHFPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4/c1-11-9-12(2)18-16(17-11)20-15(10-13(3)19-20)14-7-5-4-6-8-14/h4-10H,1-3H3", "smiles": "Cc1cc(C)nc(n1)n2nc(C)cc2c3ccccc3"}, {"compound_id": 3454990, "pref_name": "1,3-DICHLORO-2-(3-(4-CHLOROPHENOXY)PROPOXY)-5-(2,3,3-TRICHLOROALLYLOXY)BENZENE", "inchikey": "DYMZXOPCMGNAFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl6O3/c19-11-2-4-12(5-3-11)25-6-1-7-26-17-14(20)8-13(9-15(17)21)27-10-16(22)18(23)24/h2-5,8-9H,1,6-7,10H2", "smiles": "ClC(=C(Cl)COc1cc(Cl)c(OCCCOc2ccc(Cl)cc2)c(Cl)c1)Cl"}, {"compound_id": 3236752, "pref_name": "(1,1'-BIPHENYL)-2-CARBOXAMIDE", "inchikey": "GTKIGDZXPDCIKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H2,14,15)", "smiles": "NC(=O)c1ccccc1c1ccccc1"}, {"compound_id": 3438118, "pref_name": "N'-(4-HYDROXYBENZYLIDENE)-4-METHYLBENZOHYDRAZIDE", "inchikey": "YDBSMOOZKZHTLW-MHWRWJLKSA-N", "inchi": "InChI=1S/C15H14N2O2/c1-11-2-6-13(7-3-11)15(19)17-16-10-12-4-8-14(18)9-5-12/h2-10,18H,1H3,(H,17,19)/b16-10+", "smiles": "Cc1ccc(cc1)C(=O)N\\N=C\\c2ccc(O)cc2"}, {"compound_id": 3225914, "pref_name": "DI-TERT-BUTYLNAPHTHALENESULPHONIC ACID", "inchikey": "RSOAMRXKGHCGNC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H24O3S/c1-17(2,3)14-11-12-9-7-8-10-13(12)16(22(19,20)21)15(14)18(4,5)6/h7-11H,1-6H3,(H,19,20,21)", "smiles": "O=S(=O)(O)C=1C=2C=CC=CC2C=C(C1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3243302, "pref_name": "2-HYDROXYIMINOMETHYL-1-METHYLPYRIDINIUM CHLORIDE", "inchikey": "HIGSLXSBYYMVKI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H", "smiles": "[Cl-].ON=Cc1cccc[n+]1C"}, {"compound_id": 3453401, "pref_name": "(S)-PROPYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)PROPANOATE", "inchikey": "LAHULGJSPJPBKO-ZHZWZMEUSA-N", "inchi": "InChI=1S/C18H25NO3/c1-5-12-22-18(21)14(4)19-17(20)11-8-15-6-9-16(10-7-15)13(2)3/h6-11,13-14H,5,12H2,1-4H3,(H,19,20)/b11-8+/t14-/m0/s1", "smiles": "CCCOC(=O)[C@H](C)NC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3254324, "pref_name": "3-[2-HYDROXY(2-METHYLPROPOXY)PHENYL]ACRYLIC ACID", "inchikey": "CAQDGHXUYYLXHM-VOTSOKGWSA-N", "inchi": "InChI=1/C13H16O4/c1-9(2)8-17-11-5-3-4-10(13(11)16)6-7-12(14)15/h3-7,9,16H,8H2,1-2H3,(H,14,15)", "smiles": "O=C(O)C=CC=1C=CC=C(OCC(C)C)C1O"}, {"compound_id": 3259380, "pref_name": "DIETHYL DISULPHIDE", "inchikey": "CETBSQOFQKLHHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3", "smiles": "CCSSCC"}, {"compound_id": 3194807, "pref_name": "DIETHYL N-(4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-L-GLUTAMATE", "inchikey": "MZRRIAJJDAPQRO-KRWDZBQOSA-N", "inchi": "InChI=1S/C24H30N8O5/c1-4-36-18(33)11-10-17(23(35)37-5-2)29-22(34)14-6-8-16(9-7-14)32(3)13-15-12-27-21-19(28-15)20(25)30-24(26)31-21/h6-9,12,17H,4-5,10-11,13H2,1-3H3,(H,29,34)(H4,25,26,27,30,31)/t17-/m0/s1", "smiles": "CCOC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(=O)OCC"}, {"compound_id": 3437647, "pref_name": "1-(3-(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)PROPYL)PYRROLIDIN-2-ONE", "inchikey": "IJPOTNDOJSZLCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24F3N3O/c19-18(20,21)15-4-1-5-16(14-15)23-12-10-22(11-13-23)7-3-9-24-8-2-6-17(24)25/h1,4-5,14H,2-3,6-13H2", "smiles": "FC(F)(F)c1cccc(c1)N2CCN(CCCN3CCCC3=O)CC2"}, {"compound_id": 3441772, "pref_name": "2,5-BIS(4-METHOXANILINO)-3,6-DICHLORO-1,4-BENZOQUINONE ", "inchikey": "MVLKRVADQLKKGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16Cl2N2O4/c1-27-13-7-3-11(4-8-13)23-17-15(21)20(26)18(16(22)19(17)25)24-12-5-9-14(28-2)10-6-12/h3-10,23-24H,1-2H3", "smiles": "COc1ccc(NC2=C(Cl)C(=O)C(=C(Cl)C2=O)Nc3ccc(OC)cc3)cc1"}, {"compound_id": 3243289, "pref_name": "C13-AE10S", "inchikey": "JRJGKDSTAKYQMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O14S/c1-2-3-4-5-6-7-8-9-10-11-12-13-37-14-15-38-16-17-39-18-19-40-20-21-41-22-23-42-24-25-43-26-27-44-28-29-45-30-31-46-32-33-47-48(34,35)36/h2-33H2,1H3,(H,34,35,36)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3194096, "pref_name": "3-(2-PHENYLHYDRAZINO)PROPIONONITRILE", "inchikey": "OVNYWIYYPXSYKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3/c10-7-4-8-11-12-9-5-2-1-3-6-9/h1-3,5-6,11-12H,4,8H2", "smiles": "N#CCCNNc1ccccc1"}, {"compound_id": 3198223, "pref_name": "1-UNDECANONE, 1-MORPHOLINO-", "inchikey": "DIVMORBOGQJESX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H29NO2/c1-2-3-4-5-6-7-8-9-10-15(17)16-11-13-18-14-12-16/h2-14H2,1H3", "smiles": "CCCCCCCCCCC(=O)N1CCOCC1"}, {"compound_id": 3243459, "pref_name": "2,3,6-TRICHLORO-4-(3,4-DICHLOROPHENYL)PHENOL", "inchikey": "WGNCTWHUJUDFCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H", "smiles": "OC1=C(Cl)C=C(C2=CC(Cl)=C(Cl)C=C2)C(Cl)=C1Cl"}, {"compound_id": 3241213, "pref_name": "C6 ALKYL POLYGLUCOSIDE", "inchikey": "JVAZJLFFSJARQM-RMPHRYRLSA-N", "inchi": "InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1", "smiles": "CCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3229011, "pref_name": "NOT KNOWN", "inchikey": "CMQOZIKIOASEIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClFO/c7-5-2-1-4(8)3-6(5)9/h1-3,9H", "smiles": "Oc1cc(F)ccc1Cl"}, {"compound_id": 3224101, "pref_name": "VINYL STEARATE", "inchikey": "AFSIMBWBBOJPJG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h4H,2-3,5-19H2,1H3", "smiles": "O=C(OC=C)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3195496, "pref_name": "S-LACTOYLGLUTATHIONE", "inchikey": "VDYDCVUWILIYQF-CSMHCCOUSA-N", "inchi": "InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1", "smiles": "O=C(SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(O)C"}, {"compound_id": 3436351, "pref_name": "6-BROMO-2-(((1S,4AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)METHYL)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "SWOQTUINJWSXJO-GICUAZGISA-N", "inchi": "InChI=1S/C32H34BrNO2/c1-19(2)20-9-12-25-21(17-20)10-14-27-31(3,15-6-16-32(25,27)4)18-34-29(35)23-8-5-7-22-26(33)13-11-24(28(22)23)30(34)36/h5,7-9,11-13,17,19,27H,6,10,14-16,18H2,1-4H3/t27?,31-,32-/m1/s1", "smiles": "CC(C)c1ccc2c(CCC3[C@@](C)(CN4C(=O)c5cccc6c(Br)ccc(C4=O)c56)CCC[C@]23C)c1"}, {"compound_id": 3242639, "pref_name": "[1S-(1A,3\u00df,5\u00df,7A)]-3,8,8-TRIMETHYL-4-OXATRICYCLO[5.1.0.03,5]OCTANE", "inchikey": "AGHSZSJVJPSERC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-9(2)6-4-8-10(3,11-8)5-7(6)9/h6-8H,4-5H2,1-3H3", "smiles": "O1C2CC3C(CC12C)C3(C)C"}, {"compound_id": 3221669, "pref_name": "3-METHYLCHRYSENE", "inchikey": "JLIHUJWAXSZIHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14/c1-13-6-7-15-9-10-17-16-5-3-2-4-14(16)8-11-18(17)19(15)12-13/h2-12H,1H3", "smiles": "CC1=CC=C2C=CC3=C(C=CC4=CC=CC=C34)C2=C1"}, {"compound_id": 3193488, "pref_name": "4-HEXYLRESORCINOL", "inchikey": "WFJIVOKAWHGMBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3", "smiles": "CCCCCCc1ccc(O)cc1O"}, {"compound_id": 3442872, "pref_name": "7-(3-FLUOROBENZYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "RGZLKWBJAGAJJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14FNO3/c17-12-3-1-2-11(8-12)10-21-13-4-5-15-14(9-13)16(19)18-6-7-20-15/h1-5,8-9H,6-7,10H2,(H,18,19)", "smiles": "Fc1cccc(COc2ccc3OCCNC(=O)c3c2)c1"}, {"compound_id": 3203038, "pref_name": "METHANONE, CYCLOPENTYLPHENYL-", "inchikey": "VYDIMQRLNMMJBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2", "smiles": "O=C(C1CCCC1)c1ccccc1"}, {"compound_id": 3439045, "pref_name": "3-PHENYLCARBAMOYL-1-[(4-CHLORO-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "TTZGGOQXOOLCKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClN3O2.ClH/c21-16-8-10-18(11-9-16)22-19(25)14-24-12-4-5-15(13-24)20(26)23-17-6-2-1-3-7-17;/h1-13H,14H2,(H-,22,23,25,26);1H", "smiles": "[Cl-].Clc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccccc3)cc1"}, {"compound_id": 3208979, "pref_name": "2,2,5,5-TETRAMETHYLHEXANE", "inchikey": "HXQDUXXBVMMIKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22/c1-9(2,3)7-8-10(4,5)6/h7-8H2,1-6H3", "smiles": "CC(C)(C)CCC(C)(C)C"}, {"compound_id": 3453839, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((2-FLUOROETHOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "VETLYJCKXYTDEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17FN4O6S2/c1-23-10-7-11(24-2)17-13(16-10)18-14(20)19-27(21,22)12-9(3-6-26-12)8-25-5-4-15/h3,6-7H,4-5,8H2,1-2H3,(H2,16,17,18,19,20)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCCF)n1"}, {"compound_id": 3261601, "pref_name": "HEXAPHENYLDISTANNANE", "inchikey": "UAPQJVJCJITJET-UHFFFAOYSA-N", "inchi": "InChI=1/6C6H5.2Sn/c6*1-2-4-6-5-3-1;;/h6*1-5H;;/rC36H30Sn2/c1-7-19-31(20-8-1)37(32-21-9-2-10-22-32,33-23-11-3-12-24-33)38(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H", "smiles": "C=1C=CC(=CC1)[Sn](C=2C=CC=CC2)(C=3C=CC=CC3)[Sn](C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6"}, {"compound_id": 3248197, "pref_name": "C14 ALCOHOL, PREDOMINATELY LINEAR 30 EO", "inchikey": "IQJVGWWRFCRFFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C74H150O31/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-76-17-19-78-21-23-80-25-27-82-29-31-84-33-35-86-37-39-88-41-43-90-45-47-92-49-51-94-53-55-96-57-59-98-61-63-100-65-67-102-69-71-104-73-74-105-72-70-103-68-66-101-64-62-99-60-58-97-56-54-95-52-50-93-48-46-91-44-42-89-40-38-87-36-34-85-32-30-83-28-26-81-24-22-79-20-18-77-16-14-75/h75H,2-74H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3437529, "pref_name": "2-[3-(3-CHLOROPROPOXY)-4-METHOXYBENZYLIDENE]-INDAN-1-ONE", "inchikey": "GWTGXTOSQZEXTD-LFIBNONCSA-N", "inchi": "InChI=1S/C20H19ClO3/c1-23-18-8-7-14(12-19(18)24-10-4-9-21)11-16-13-15-5-2-3-6-17(15)20(16)22/h2-3,5-8,11-12H,4,9-10,13H2,1H3/b16-11+", "smiles": "COc1ccc(\\C=C\\2/Cc3ccccc3C2=O)cc1OCCCCl"}, {"compound_id": 3208095, "pref_name": "DECAHYDRO-6,9,9-TRIMETHYL-1,4-METHANONAPHTHALENE", "inchikey": "CRDREESKXHONIB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24/c1-9-4-5-10-11(8-9)13-7-6-12(10)14(13,2)3/h9-13H,4-8H2,1-3H3", "smiles": "CC1CCC2C(C1)C3CCC2C3(C)C"}, {"compound_id": 3211278, "pref_name": "ELGODIPINE", "inchikey": "JFZBDNJJYDISAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,25-26H,13-16H2,1-5H3", "smiles": "CC(C)OC(=O)C1=C(C)NC(=C(C1c2cccc3OCOc23)C(=O)OCCN(C)Cc4ccc(F)cc4)C"}, {"compound_id": 3252901, "pref_name": "4-(BIS(P-HYDROXYPHENYL)METHYLENE)CYCLOHEXA-2,5-DIEN-1-ONE, DISODIUM SALT", "inchikey": "FVDLPGJOSQQTMY-UHFFFAOYSA-L", "inchi": "InChI=1S/C19H14O3.2Na/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;;/h1-12,20-21H;;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]C1=CC=C(C=C1)C(C1=CC=C([O-])C=C1)=C1C=CC(=O)C=C1"}, {"compound_id": 3204103, "pref_name": "MEBENIL", "inchikey": "MZNCVTCEYXDDIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-11-7-5-6-10-13(11)14(16)15-12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16)", "smiles": "Cc1c(cccc1)C(=O)Nc1ccccc1"}, {"compound_id": 3441674, "pref_name": "CARBAMIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,DECYL ESTER", "inchikey": "JFSGDKADZWDPMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N3O3S/c1-2-3-4-5-6-7-8-9-10-20-14(19)15-13(18)12-11-21-17-16-12/h11H,2-10H2,1H3,(H,15,18,19)", "smiles": "CCCCCCCCCCOC(=O)NC(=O)c1csnn1"}, {"compound_id": 3224229, "pref_name": "ROLITETRACYCLINE", "inchikey": "HMEYVGGHISAPJR-VQCPGFMQSA-N", "inchi": "InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14-,15+,20+,26-,27+/m0/s1", "smiles": "O[N+](=O)[O-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(cccc4O)[C@@]3(C)O)C(=O)[C@]2(O)C(=O)/C(=C(O)/NCN2CCCC2)/C1=O"}, {"compound_id": 3458142, "pref_name": "1-(3,4-DIMETHOXY)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "AUYRDYIHXDLXCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N6O2/c1-25-13-8-7-10(9-14(13)26-2)16-21-23-18-22-20-15-11-5-3-4-6-12(11)19-17(15)24(16)18/h3-9,19H,1-2H3", "smiles": "COc1ccc(cc1OC)c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3248281, "pref_name": "4-AMINO-3,5-DICHLORO-6-FLUOROPYRIDIN-2(1H)-ONE, MONOSODIUM SALT", "inchikey": "NLCWQDBHURVCMI-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H3Cl2FN2O/c6-1-3(9)2(7)5(11)10-4(1)8/h(H3,9,10,11)", "smiles": "[Na+].Nc1c(Cl)c(=O)[n-]c(F)c1Cl"}, {"compound_id": 3195040, "pref_name": "TRIAZINATE", "inchikey": "WJHBDAIAIDOONY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN6O2/c1-21(2)26-19(23)25-20(24)28(21)15-8-9-17(16(22)11-15)30-12-13-6-5-7-14(10-13)18(29)27(3)4/h5-11H,12H2,1-4H3,(H4,23,24,25,26)", "smiles": "CC[S](O)(=O)=O.CN(C)C(=O)c1cccc(COc2ccc(cc2Cl)N3C(=NC(=NC3(C)C)N)N)c1"}, {"compound_id": 3198632, "pref_name": "N-(2,2,2-TRICHLORO-1-HYDROXYETHYL)FORMAMIDE", "inchikey": "ACZVWYLTJHGUCP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4Cl3NO2/c4-3(5,6)2(9)7-1-8/h1-2,9H,(H,7,8)", "smiles": "O=CNC(O)C(Cl)(Cl)Cl"}, {"compound_id": 3445625, "pref_name": "5-HYDROXY-2-PHENYL-7-(2-(PHENYLAMINO)ETHOXY)-4H-CHROMEN-4-ONE", "inchikey": "XMFZIKBBPZMEBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO4/c25-19-13-18(27-12-11-24-17-9-5-2-6-10-17)14-22-23(19)20(26)15-21(28-22)16-7-3-1-4-8-16/h1-10,13-15,24-25H,11-12H2", "smiles": "Oc1cc(OCCNc2ccccc2)cc3OC(=CC(=O)c13)c4ccccc4"}, {"compound_id": 3207450, "pref_name": "4-NITRO-1,3-BENZENEDIAMINE", "inchikey": "DPIZKMGPXNXSGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2", "smiles": "Nc1ccc(c(N)c1)[N+]([O-])=O"}, {"compound_id": 3194580, "pref_name": "CYPENDAZOLE", "inchikey": "MKZGVGOBXZJKGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N5O3/c1-24-16(23)20-14-19-12-8-4-5-9-13(12)21(14)15(22)18-11-7-3-2-6-10-17/h4-5,8-9H,2-3,6-7,11H2,1H3,(H,18,22)(H,19,20,23)", "smiles": "COC(=O)Nc1nc2c(cccc2)n1C(=O)NCCCCCC#N"}, {"compound_id": 3237361, "pref_name": "BIS(2-CHLOROETHYL) CHLOROPHOSPHATE", "inchikey": "XETKNKZXWYEULP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8Cl3O3P/c5-1-3-9-11(7,8)10-4-2-6/h1-4H2", "smiles": "ClCCOP(=O)(Cl)OCCCl"}, {"compound_id": 3213016, "pref_name": "1,2,3,6,8,9-HEXACHLORODIBENZO-P-DIOXIN", "inchikey": "GZRQZUFXVFRKBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O2/c13-3-1-5(15)10-12(8(3)17)20-11-6(19-10)2-4(14)7(16)9(11)18/h1-2H", "smiles": "ClC1=CC(Cl)=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3OC2=C1Cl"}, {"compound_id": 3195926, "pref_name": "FURNIDIPINE", "inchikey": "SESFPEAXNMRPAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O7/c1-12-17(20(24)28-3)19(15-8-4-5-9-16(15)23(26)27)18(13(2)22-12)21(25)30-11-14-7-6-10-29-14/h4-5,8-9,14,17,19H,6-7,10-11H2,1-3H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+]([O-])=O)C(=O)OCC3CCCO3)C"}, {"compound_id": 3199680, "pref_name": "PHYTANTRIOL", "inchikey": "CGIHFIDULQUVJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO"}, {"compound_id": 3459799, "pref_name": "5-(2,4-DICHLOROPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "WDUOGYRHQBFPGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N2O3/c16-10-3-6-12(13(17)7-10)15-8-14(18-22-15)9-1-4-11(5-2-9)19(20)21/h1-7,15H,8H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NOC(C2)c3ccc(Cl)cc3Cl"}, {"compound_id": 3210737, "pref_name": "4-OCTYLPHENOL", "inchikey": "NTDQQZYCCIDJRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3", "smiles": "CCCCCCCCc1ccc(O)cc1"}, {"compound_id": 3446250, "pref_name": "(Z)-5-(4-(2-(2,4-DICHLOROPHENOXY)ETHOXY)BENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "OYQODRPHKDMRFX-SXGWCWSVSA-N", "inchi": "InChI=1S/C18H13Cl2NO3S2/c19-12-3-6-15(14(20)10-12)24-8-7-23-13-4-1-11(2-5-13)9-16-17(22)21-18(25)26-16/h1-6,9-10H,7-8H2,(H,21,22,25)/b16-9-", "smiles": "Clc1ccc(OCCOc2ccc(\\C=C\\3/SC(=S)NC3=O)cc2)c(Cl)c1"}, {"compound_id": 3458600, "pref_name": "2-[(5-MERCAPTO-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)METHYLTHIO]-3-PHENETHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "NGJSJGQRIZSAIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N5OS2/c31-23-20-13-7-8-14-21(20)26-25(29(23)16-15-18-9-3-1-4-10-18)33-17-22-27-28-24(32)30(22)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,28,32)", "smiles": "Sc1nnc(CSC2=Nc3ccccc3C(=O)N2CCc4ccccc4)n1c5ccccc5"}, {"compound_id": 3455808, "pref_name": "2-(3,5-DIMETHYL-1 PYRAZOLYL)-4,5,6-TRIMETHYLPYRIMIDINE", "inchikey": "NSZGZRADTSQJIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4/c1-7-6-8(2)16(15-7)12-13-10(4)9(3)11(5)14-12/h6H,1-5H3", "smiles": "Cc1cc(C)n(n1)c2nc(C)c(C)c(C)n2"}, {"compound_id": 3454210, "pref_name": "3-(1-METHOXY-2-(METHYLAMINO)-2-OXOETHYL)BENZYL 4-CHLOROBENZOATE", "inchikey": "QGOPIQABBYEKDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNO4/c1-20-17(21)16(23-2)14-5-3-4-12(10-14)11-24-18(22)13-6-8-15(19)9-7-13/h3-10,16H,11H2,1-2H3,(H,20,21)", "smiles": "CNC(=O)C(OC)c1cccc(COC(=O)c2ccc(Cl)cc2)c1"}, {"compound_id": 3240395, "pref_name": "2,6-DICHLOROPHENYL VALERATE", "inchikey": "ISMFOXVVLSHSRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12Cl2O2/c1-2-3-7-10(14)15-11-8(12)5-4-6-9(11)13/h4-6H,2-3,7H2,1H3", "smiles": "O=C(OC=1C(Cl)=CC=CC1Cl)CCCC"}, {"compound_id": 3433461, "pref_name": "(-)-KUSUNOKININ", "inchikey": "LEVKKQBBEVGIKN-JKSUJKDBSA-N", "inchi": "InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1", "smiles": "COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc4OCOc4c3)cc1OC"}, {"compound_id": 3218024, "pref_name": "BENZOTHIAZOLE-6-CARBOXYLIC ACID", "inchikey": "DMPZJACLHDWUFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)", "smiles": "OC(=O)c1ccc2ncsc2c1"}, {"compound_id": 3441106, "pref_name": "1-BENZYL-2-(NITROMETHYLENE)-1,3-DIAZOCANE", "inchikey": "ZCEVLYNYYHFEDW-WYMLVPIESA-N", "inchi": "InChI=1S/C14H19N3O2/c18-17(19)12-14-15-9-5-2-6-10-16(14)11-13-7-3-1-4-8-13/h1,3-4,7-8,12,15H,2,5-6,9-11H2/b14-12+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCCCCN1Cc2ccccc2"}, {"compound_id": 3211616, "pref_name": "SODIUM 2-[[3-[(3-AMINO-4-NITROPHENYL)AZO]-2,4-DIHYDROXYPHENYL]AZO]-5-NITROBENZENESULPHONATE", "inchikey": "SMXYAYHJSYHCIW-UHFFFAOYSA-M", "inchi": "InChI=1/C18H13N7O9S.Na/c19-11-7-9(1-5-14(11)25(30)31)20-23-17-15(26)6-4-13(18(17)27)22-21-12-3-2-10(24(28)29)8-16(12)35(32,33)34;/h1-8,26-27H,19H2,(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(N=NC2=CC=C(O)C(N=NC3=CC=C(C(N)=C3)[N+](=O)[O-])=C2O)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 2324012, "pref_name": "BELVARAFENIB", "inchikey": "KVCQTKNUUQOELD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)", "smiles": "Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12"}, {"compound_id": 3205674, "pref_name": "N-OXALYL-L-ALPHA-GAMMA-DIAMINOBUTANOIC ACID", "inchikey": "VBRRHOUCOVRPEH-VKHMYHEASA-N", "smiles": "C(CNC(=O)O)[C@@H](C(=O)O)N"}, {"compound_id": 3216115, "pref_name": "2-(2,4-DICHLOROPHENYL)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-1-OL", "inchikey": "QMUIPLNEIWEBJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11Cl2N3O/c12-9-1-2-10(11(13)3-9)8(5-17)4-16-7-14-6-15-16/h1-3,6-8,17H,4-5H2", "smiles": "OCC(Cn1cncn1)c1ccc(Cl)cc1Cl"}, {"compound_id": 3219286, "pref_name": "2-(4-HYDROXYBENZOYL)BENZOIC ACID", "inchikey": "YGTUPRIZNBMOFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O4/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,15H,(H,17,18)", "smiles": "OC(=O)c1ccccc1C(=O)c1ccc(O)cc1"}, {"compound_id": 3206572, "pref_name": "SODIUM 2-[4-(2-CYANOACETAMIDO)PHENYL]-6-METHYLBENZOTHIAZOLE-7-SULPHONATE", "inchikey": "FVBBIANRIRKAOK-UHFFFAOYSA-M", "inchi": "InChI=1/C17H13N3O4S2.Na/c1-10-2-7-13-15(16(10)26(22,23)24)25-17(20-13)11-3-5-12(6-4-11)19-14(21)8-9-18;/h2-7H,8H2,1H3,(H,19,21)(H,22,23,24);/q;+1/p-1", "smiles": "[Na+].N#CCC(=O)NC1=CC=C(C=C1)C2=NC=3C=CC(=C(C3S2)S(=O)(=O)[O-])C"}, {"compound_id": 3203214, "pref_name": "PHENOL, 4-(METHYLAMINO)-, SULFATE (2:1)", "inchikey": "ZVNPWFOVUDMGRP-UHFFFAOYSA-N", "inchi": "InChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)", "smiles": "OS(O)(=O)=O.CNC1=CC=C(O)C=C1.CNC1=CC=C(O)C=C1"}, {"compound_id": 3229252, "pref_name": "3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL CHLORIDE", "inchikey": "TYIZCYGZKIZQIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4ClF13/c9-2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCl"}, {"compound_id": 3449028, "pref_name": "1-BENZYL-3-(HYDROXY(NAPHTHALEN-1-YL)METHYL)PIPERIDIN-2-ONE", "inchikey": "RJMBWHZCMCFCPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23NO2/c25-22(20-13-6-11-18-10-4-5-12-19(18)20)21-14-7-15-24(23(21)26)16-17-8-2-1-3-9-17/h1-6,8-13,21-22,25H,7,14-16H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3cccc4ccccc34"}, {"compound_id": 3247038, "pref_name": "IOSUMETIC ACID", "inchikey": "IGSPYLOKMDUVEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15I3N2O3/c1-3-18(9(19)4-5-10(20)21)13-8(15)6-7(14)12(17-2)11(13)16/h6,17H,3-5H2,1-2H3,(H,20,21)", "smiles": "CCN(C(=O)CCC(O)=O)c1c(I)cc(I)c(NC)c1I"}, {"compound_id": 3256547, "pref_name": "GLYCINE CRESOL RED", "inchikey": "OKYOTYMRDBFYNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N2O9S/c1-17-9-21(11-19(27(17)36)13-30(3)15-25(32)33)29(23-7-5-6-8-24(23)41(38,39)40-29)22-10-18(2)28(37)20(12-22)14-31(4)16-26(34)35/h5-12,36-37H,13-16H2,1-4H3,(H,32,33)(H,34,35)", "smiles": "CN(CC(O)=O)CC1=C(O)C(C)=CC(=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(CN(C)CC(O)=O)=C(O)C(C)=C1"}, {"compound_id": 3435438, "pref_name": "N-(4-BROMO-2-METHYL-6-(2-(3-(TRIFLUOROMETHYL)BENZYL)HYDRAZINECARBONYL)PHENYL)-3-CHLORO-2,2-DIMETHYLPROPANAMIDE", "inchikey": "OIOGDBNSCZYXEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22BrClF3N3O2/c1-12-7-15(22)9-16(17(12)28-19(31)20(2,3)11-23)18(30)29-27-10-13-5-4-6-14(8-13)21(24,25)26/h4-9,27H,10-11H2,1-3H3,(H,28,31)(H,29,30)", "smiles": "Cc1cc(Br)cc(C(=O)NNCc2cccc(c2)C(F)(F)F)c1NC(=O)C(C)(C)CCl"}, {"compound_id": 3445712, "pref_name": "N'-(1-(2-BROMO-4-CYANOPHENYL)ETHYLIDENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "OIBDMUUKLGNLTK-ZVHZXABRSA-N", "inchi": "InChI=1S/C21H16BrN3O2/c1-14(17-10-9-15(12-23)11-19(17)22)24-25-21(26)13-27-20-8-4-6-16-5-2-3-7-18(16)20/h2-11H,13H2,1H3,(H,25,26)/b24-14+", "smiles": "C\\C(=N/NC(=O)COc1cccc2ccccc12)\\c3ccc(cc3Br)C#N"}, {"compound_id": 3432617, "pref_name": "SID99494249 ", "inchikey": "XQGGPQJTNGEAMV-VMPITWQZSA-N", "inchi": "InChI=1S/C13H9NO4/c15-12(13-2-1-9-18-13)8-5-10-3-6-11(7-4-10)14(16)17/h1-9H/b8-5+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\C(=O)c2occc2)cc1"}, {"compound_id": 3194680, "pref_name": "RU 24501", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1"}, {"compound_id": 3195485, "pref_name": "HYDRAZINECARBOXIMIDAMIDE, N(OR 2)-[(2-HYDROXYPHENYL)METHYLENE]-", "inchikey": "RRWSDYNYJQHNKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O/c9-8(10)12-11-5-6-3-1-2-4-7(6)13/h1-5,11H,(H4,9,10,12)/b6-5+", "smiles": "NC(=NN/C=C/1C=CC=CC1=O)N"}, {"compound_id": 3453638, "pref_name": "S-SEC-BUTYL O-ETHYL 3-OXOISOXAZOLIDIN-2-YLPHOSPHONOTHIOATE", "inchikey": "APFJHPWZAUWGHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18NO4PS/c1-4-8(3)16-15(12,14-5-2)10-9(11)6-7-13-10/h8H,4-7H2,1-3H3", "smiles": "CCOP(=O)(SC(C)CC)N1OCCC1=O"}, {"compound_id": 3198846, "pref_name": "2,2'-DITHIOBIS(4-CHLORO-N-((1-METHYL-4-PIPERIDYL)METHYL)BENZAMIDE)", "inchikey": "SCVDJMXAAVCHHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H36Cl2N4O2S2/c1-33-11-7-19(8-12-33)17-31-27(35)23-5-3-21(29)15-25(23)37-38-26-16-22(30)4-6-24(26)28(36)32-18-20-9-13-34(2)14-10-20/h3-6,15-16,19-20H,7-14,17-18H2,1-2H3,(H,31,35)(H,32,36)", "smiles": "CN1CCC(CNC(=O)c2ccc(Cl)cc2SSc2cc(Cl)ccc2C(=O)NCC2CCN(C)CC2)CC1"}, {"compound_id": 3258335, "pref_name": "1-[4-(5-OXO-1-PHENYL-2-THIOXOIMIDAZOLIDIN-4-YL)BUTYL]-3-PHENYLTHIOUREA", "inchikey": "BUPYRERCBPFRFM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22N4OS2/c25-18-17(23-20(27)24(18)16-11-5-2-6-12-16)13-7-8-14-21-19(26)22-15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,23,27)(H2,21,22,26)", "smiles": "O=C1N(C=2C=CC=CC2)C(=S)NC1CCCCNC(=S)NC=3C=CC=CC3"}, {"compound_id": 3201698, "pref_name": "4-(CHLOROMETHYL)PYRIDINIUM CHLORIDE", "inchikey": "ZDHKVKPZQKYREU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6ClN.ClH/c7-5-6-1-3-8-4-2-6;/h1-4H,5H2;1H", "smiles": "[Cl-].ClCC1=CC=[NH+]C=C1"}, {"compound_id": 3243361, "pref_name": "2,4-DI-TERT-BUTYL-5-NITROPHENYL METHYL CARBONATE", "inchikey": "QBDLLAFFRJOLHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO5/c1-15(2,3)10-8-11(16(4,5)6)13(22-14(18)21-7)9-12(10)17(19)20/h8-9H,1-7H3", "smiles": "COC(=O)Oc1cc(c(cc1C(C)(C)C)C(C)(C)C)[N+]([O-])=O"}, {"compound_id": 3255931, "pref_name": "3-MERCAPTOPROPANOIC ACID", "inchikey": "DKIDEFUBRARXTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)", "smiles": "OC(=O)CCS"}, {"compound_id": 3219081, "pref_name": "4-ALLYL-1-BUTOXY-2-METHOXYBENZENE", "inchikey": "UHKLUPWESCIICB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-6-10-16-13-9-8-12(7-5-2)11-14(13)15-3/h5,8-9,11H,2,4,6-7,10H2,1,3H3", "smiles": "CCCCOc1c(OC)cc(CC=C)cc1"}, {"compound_id": 3431521, "pref_name": "N,N'-DISALICYLALETHYLENEDIAMINE", "inchikey": "VEUMANXWQDHAJV-JYFOCSDGSA-N", "inchi": "InChI=1S/C16H16N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,11-12,19-20H,9-10H2/b17-11+,18-12+", "smiles": "Oc1ccccc1\\C=N\\CC\\N=C\\c2ccccc2O"}, {"compound_id": 3247624, "pref_name": "2,6-DICHLOROPHENOL", "inchikey": "HOLHYSJJBXSLMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H", "smiles": "Oc(c(ccc1)Cl)c1Cl"}, {"compound_id": 3204861, "pref_name": "C.I. PIGMENT RED 122", "inchikey": "TXWSZJSDZKWQAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N2O2/c1-11-3-5-17-13(7-11)21(25)15-9-20-16(10-19(15)23-17)22(26)14-8-12(2)4-6-18(14)24-20/h3-10H,1-2H3,(H,23,25)(H,24,26)", "smiles": "Cc1ccc2[nH]c3cc4c(cc3c(=O)c2c1)[nH]c1ccc(C)cc1c4=O"}, {"compound_id": 3207716, "pref_name": "ETHANONE, 1-(6-METHYL-3-PYRIDINYL)-", "inchikey": "PVRYOKQFLBSILA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5H,1-2H3", "smiles": "CC(=O)c1ccc(C)nc1"}, {"compound_id": 3230690, "pref_name": "CYCLOHEXANECARBOXAMIDE", "inchikey": "PNZXMIKHJXIPEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)", "smiles": "NC(=O)C1CCCCC1"}, {"compound_id": 3214218, "pref_name": "2,5-DIETHYL-3,4-DIPHENYLCYCLOPENTA-2,4-DIEN-1-ONE", "inchikey": "MTZCOHPDBKHNON-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O/c1-3-17-19(15-11-7-5-8-12-15)20(18(4-2)21(17)22)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3", "smiles": "CCC1=C(C(=C(CC)C1=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3204032, "pref_name": "1-ETHYL-4-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)PROP-1-ENYL]QUINOLINIUM IODIDE", "inchikey": "ZWIKBMUTEGLNPC-UHFFFAOYSA-M", "inchi": "InChI=1/C23H23N2S.HI/c1-3-24-17-16-18(19-11-5-6-12-20(19)24)10-9-15-23-25(4-2)21-13-7-8-14-22(21)26-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].S1C=2C=CC=CC2N(C1=CC=CC3=CC=[N+](C=4C=CC=CC34)CC)CC"}, {"compound_id": 3237707, "pref_name": "1 , 2 , 3 , 5 , 6 , 8-HEXACHLORONAPHTHALENE", "inchikey": "FQELOCOACCYGLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H2Cl6/c11-4-2-6(13)8(14)3-1-5(12)9(15)10(16)7(3)4/h1-2H", "smiles": "Clc1cc(Cl)c2c(Cl)c(Cl)c(Cl)cc2c1Cl"}, {"compound_id": 3242218, "pref_name": "SULFAQUINOXALINE", "inchikey": "NHZLNPMOSADWGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)", "smiles": "Nc1ccc(cc1)S(=O)(=O)Nc1cnc2ccccc2n1"}, {"compound_id": 3435831, "pref_name": "3-((2E)-3-(3,4,5-TRIMETHOXY-PHENYL)PROP-2-ENOYL)-4-HYDROXY-2(H)-CHROMEN-2-ONE ", "inchikey": "WQMGJNMMIFZJHL-CMDGGOBGSA-N", "inchi": "InChI=1S/C21H18O7/c1-25-16-10-12(11-17(26-2)20(16)27-3)8-9-14(22)18-19(23)13-6-4-5-7-15(13)28-21(18)24/h4-11,23H,1-3H3/b9-8+", "smiles": "COc1cc(\\C=C\\C(=O)C2=C(O)c3ccccc3OC2=O)cc(OC)c1OC"}, {"compound_id": 3246836, "pref_name": "3-BENZOYL-2-HYDROXYPROPIONIC ACID", "inchikey": "COFAOIWBTJSSPD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-5,9,12H,6H2,(H,13,14)", "smiles": "O=C(O)C(O)CC(=O)C=1C=CC=CC1"}, {"compound_id": 3221772, "pref_name": "2-ISOBUTYL-P-BENZOQUINONE", "inchikey": "OHNSLFRMOCCULR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-7(2)5-8-6-9(11)3-4-10(8)12/h3-4,6-7H,5H2,1-2H3", "smiles": "O=C1C=CC(=O)C(=C1)CC(C)C"}, {"compound_id": 3213885, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, C12-20-ALKYL ESTERS, POLYMERS WITH ISODECYL METHACRYLATE, ME METHACRYLATE AND VINYLPYRROLIDONE", "inchikey": "INKMRQOCHXZELU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-12(2)10-8-6-4-5-7-9-11-13(3)14(15)16/h12H,3-11H2,1-2H3,(H,15,16)", "smiles": "COC(=O)C(C)=C.CC(C)CCCCCCCCC(=C)C(O)=O.CC(=C)C(O)=O.C=CN1CCCC1=O"}, {"compound_id": 3440754, "pref_name": "(6-CHLOROPYRIDIN-3-YL)-METHYL-DIPHOSPHATE", "inchikey": "HWMZLVMBHKPTHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClNO7P2/c7-6-2-1-5(3-8-6)4-14-17(12,13)15-16(9,10)11/h1-3H,4H2,(H,12,13)(H2,9,10,11)", "smiles": "OP(=O)(O)OP(=O)(O)OCc1ccc(Cl)nc1"}, {"compound_id": 3256527, "pref_name": "CALYCULIN A", "inchikey": "FKAWLXNLHHIHLA-QJLNTFFJSA-N", "inchi": "InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34+,35+,37-,38-,39-,40+,41-,42+,43-,44-,45+,46-,50-/m0/s1", "smiles": "COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1occ(/C=C/C[C@H]2O[C@@]3(C[C@H](O)[C@H]2C)O[C@H]([C@H](C[C@H](O)[C@@H](C)[C@H](O)[C@H](C)C=C(C)C(C)=CC=CC(C)=C/C#N)OC)[C@H](O[P](O)(O)=O)C3(C)C)n1)N(C)C"}, {"compound_id": 3223557, "pref_name": "PROPYLPHOSPHONIC ACID", "inchikey": "NSETWVJZUWGCKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9O3P/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6)", "smiles": "CCCP(O)(O)=O"}, {"compound_id": 3229284, "pref_name": "2-FURANCARBOXYLIC ACID, METHYL ESTER", "inchikey": "HDJLSECJEQSPKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3", "smiles": "COC(=O)c1occc1"}, {"compound_id": 3443656, "pref_name": "4-CYANO-2-(2-HYDROXYETHYL)-3-METHYL-1-OXO-1H, 5HPYRIDO[1,2-A]BENZIMIDAZOLE-8-CARBOXYLIC ACID", "inchikey": "ZAJKSGAQOIJBTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O4/c1-8-10(4-5-20)15(21)19-13-6-9(16(22)23)2-3-12(13)18-14(19)11(8)7-17/h2-3,6,18,20H,4-5H2,1H3,(H,22,23)", "smiles": "CC1=C(CCO)C(=O)N2C(=C1C#N)Nc3ccc(cc23)C(=O)O"}, {"compound_id": 3258706, "pref_name": "VINYL FLUORIDE", "inchikey": "XUCNUKMRBVNAPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3F/c1-2-3/h2H,1H2", "smiles": "FC=C"}, {"compound_id": 3247888, "pref_name": "1,2,3,4,6,7-HEXABROMO-8,9-DICHLORODIBENZOFURAN", "inchikey": "MVBWLVNSRHZQIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12Br6Cl2O/c13-3-1-2-9(19)10(20)6(16)8(18)12(2)21-11(1)7(17)5(15)4(3)14", "smiles": "ClC1=C2C(OC3=C(Br)C(Br)=C(Br)C(Br)=C23)=C(Br)C(Br)=C1Cl"}, {"compound_id": 3452261, "pref_name": "2[3-METHYLPHENYLIMINO]-5-(PYRIDINE-2-YLMETHYLIDENE)-1,3-THIAZOLIDIN-4-ONEB", "inchikey": "MECKOIBLJAFWKY-UVTDQMKNSA-N", "inchi": "InChI=1S/C16H13N3OS/c1-11-5-4-7-13(9-11)18-16-19-15(20)14(21-16)10-12-6-2-3-8-17-12/h2-10H,1H3,(H,18,19,20)/b14-10-", "smiles": "Cc1cccc(c1)\\N=C/2\\NC(=O)\\C(=C\\c3ccccn3)\\S2"}, {"compound_id": 3260467, "pref_name": "(2E,6E)-1,1'-OXYBIS[3,7-DIMETHYLOCTA-2,6-DIENE]", "inchikey": "XWRJRXQNOHXIOX-IWGRKNQJSA-N", "inchi": "InChI=1/C20H34O/c1-17(2)9-7-11-19(5)13-15-21-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3", "smiles": "O(CC=C(C)CCC=C(C)C)CC=C(C)CCC=C(C)C"}, {"compound_id": 3239158, "pref_name": "N-(4-(((5-METHYL-1,3,4-THIADIAZOL-2-YL)AMINO)SULPHONYL)PHENYL)ACETAMIDE", "inchikey": "PMDSJEXWWAYJPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O3S2/c1-7(16)12-9-3-5-10(6-4-9)20(17,18)15-11-14-13-8(2)19-11/h3-6H,1-2H3,(H,12,16)(H,14,15)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(C)s1"}, {"compound_id": 3227112, "pref_name": "4-O-\u00df-D-GALACTOPYRANOSYL-D-GLUCITOL MONOPALMITATE", "inchikey": "QDHVAJSLNZWMPL-RHWSCGTFSA-N", "inchi": "InChI=1/C28H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(33)38-18-20(32)23(34)27(19(31)16-29)40-28-26(37)25(36)24(35)21(17-30)39-28/h19-21,23-32,34-37H,2-18H2,1H3", "smiles": "O=C(OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO)CCCCCCCCCCCCCCC"}, {"compound_id": 3452963, "pref_name": "1-ACETYL-N-4-METHYLBENZENESULFONYL-1,2,3,4-TETRAHYDROISOQUINOLINE THIOSEMICARBAZONE", "inchikey": "UMIODSLTMARGFT-KGENOOAVSA-N", "inchi": "InChI=1S/C19H22N4O2S2/c1-13-7-9-16(10-8-13)27(24,25)23-12-11-15-5-3-4-6-17(15)18(23)14(2)21-22-19(20)26/h3-10,18H,11-12H2,1-2H3,(H3,20,22,26)/b21-14+", "smiles": "C\\C(=N/NC(=S)N)\\C1N(CCc2ccccc12)S(=O)(=O)c3ccc(C)cc3"}, {"compound_id": 3230765, "pref_name": "3-METHYLBUTYROLACTONE", "inchikey": "ALZLTHLQMAFAPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-4-2-5(6)7-3-4/h4H,2-3H2,1H3", "smiles": "CC1COC(=O)C1"}, {"compound_id": 3202128, "pref_name": "3 DEAZAURIDINE", "inchikey": "WIRVQQCUKDPURA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2", "smiles": "OCC1OC(C(O)C1O)N2C=CC(=O)CC2=O"}, {"compound_id": 3218965, "pref_name": "ETHYL 2-METHYL-3-PHENYLOXIRANE-2-CARBOXYLATE", "inchikey": "PTJLNEHAZVPEFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-3-14-11(13)12(2)10(15-12)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3", "smiles": "CCOC(=O)C1(C(O1)C2=CC=CC=C2)C"}, {"compound_id": 3449478, "pref_name": "(-)-(S)-1-(2,6-DIFLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "JEVNAODBUQMLID-JTQLQIEISA-N", "inchi": "InChI=1S/C15H14F2N2O/c1-10(11-6-3-2-4-7-11)18-15(20)19-14-12(16)8-5-9-13(14)17/h2-10H,1H3,(H2,18,19,20)/t10-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1c(F)cccc1F)c2ccccc2"}, {"compound_id": 2324161, "pref_name": "M-(18F)-FLUOROBENZYLGUANIDINE", "inchikey": "HNPHEZIYSZIWHH-RVRFMXCPSA-N", "inchi": "InChI=1S/C8H10FN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9-1", "smiles": "N=C(N)NCc1cccc([18F])c1"}, {"compound_id": 3442205, "pref_name": "4-(6-CHLORO-PYRIDIN-3-YLMETHYL)-7-ETHYL-5-NITRO-1,2,3,3A,4,6,7,8,9,9A-DECAHYDRO-4,7,8A-TRIAZA-CYCLOPENTA[B]NAPHTHALENE", "inchikey": "ZMVBXAQMCRBSAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN5O2/c1-13(2)22-11-17(25(26)27)19-23(12-22)10-15-4-3-5-16(15)24(19)9-14-6-7-18(20)21-8-14/h6-8,13,15-16H,3-5,9-12H2,1-2H3", "smiles": "CC(C)N1CN2CC3CCCC3N(Cc4ccc(Cl)nc4)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3441463, "pref_name": "1-(6-CHLORO-3-PYRIDINEMETHYL)-5-(1,3-DIETHOXYCARBONYL-2-PROPYL)-1,3,5-HEXAHYDROTRIAZINE-2-N-NITROIMINE", "inchikey": "MARUTEJTMYQVHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25ClN6O6/c1-3-30-16(26)7-14(8-17(27)31-4-2)24-11-21-18(22-25(28)29)23(12-24)10-13-5-6-15(19)20-9-13/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3,(H,21,22)", "smiles": "CCOC(=O)CC(CC(=O)OCC)N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1"}, {"compound_id": 3453908, "pref_name": "2-(3-(3,4-DIMETHYLPHENOXY)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "UPSWFHIXVVUBEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO3/c1-12-8-9-16(10-13(12)2)22-15-7-5-6-14(11-15)17(21-4)18(20)19-3/h5-11,17H,1-4H3,(H,19,20)", "smiles": "CNC(=O)C(OC)c1cccc(Oc2ccc(C)c(C)c2)c1"}, {"compound_id": 3196320, "pref_name": "1,5-DIMETHYLPYRROLE-2-CARBONITRILE", "inchikey": "DRXOPQFEWDRGKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2/c1-6-3-4-7(5-8)9(6)2/h3-4H,1-2H3", "smiles": "Cn1c(C)ccc1C#N"}, {"compound_id": 3215819, "pref_name": "3,6-BIS(1-PHENYLETHYL)-O-XYLENE", "inchikey": "KCPQNKJBLIGNBN-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-17-18(2)24(20(4)22-13-9-6-10-14-22)16-15-23(17)19(3)21-11-7-5-8-12-21/h5-16,19-20H,1-4H3", "smiles": "C=1C=CC(=CC1)C(C2=CC=C(C(=C2C)C)C(C=3C=CC=CC3)C)C"}, {"compound_id": 3220470, "pref_name": "4-(AMINOMETHYL)BENZONITRILE", "inchikey": "LFIWXXXFJFOECP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2", "smiles": "NCc1ccc(cc1)C#N"}, {"compound_id": 3226076, "pref_name": "OCTADECANE, 1,1',1''-[1,2,3-PROPANETRIYLTRIS(OXY)]TRIS-", "inchikey": "YEOQJOVGXZYQOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C57H116O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55-57(60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3451976, "pref_name": "N-(4-BROMOPHENYL)-2-(3,4-DIMETHOXYBENZYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "RHINHPTYQBLMMT-VCHYOVAHSA-N", "inchi": "InChI=1S/C16H16BrN3O3/c1-22-14-8-3-11(9-15(14)23-2)10-18-20-16(21)19-13-6-4-12(17)5-7-13/h3-10H,1-2H3,(H2,19,20,21)/b18-10+", "smiles": "COc1ccc(\\C=N\\NC(=O)Nc2ccc(Br)cc2)cc1OC"}, {"compound_id": 3222530, "pref_name": "4-(1H-IMIDAZOL-4-YLMETHYL)OXAZOLIDINE-2,5-DIONE", "inchikey": "RSKUUOKOVOJYNG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7N3O3/c11-6-5(10-7(12)13-6)1-4-2-8-3-9-4/h2-3,5H,1H2,(H,8,9)(H,10,12)", "smiles": "O=C1OC(=O)C(N1)CC2=CN=CN2"}, {"compound_id": 3253854, "pref_name": "[S(R*,R*)]-2-AMINO-1-[P-(METHYLSULPHONYL)PHENYL]PROPANE-1,3-DIOL", "inchikey": "CIAZEFCFQFQJLB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO4S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)C(O)C(N)CO"}, {"compound_id": 3241440, "pref_name": "TETRACOSYL ACRYLATE", "inchikey": "NWCXWRNETRHMRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H52O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27(28)4-2/h4H,2-3,5-26H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3437231, "pref_name": "2-(2-(1H-INDOL-3-YL)ETHYLAMINO)-4-(4-BROMOPHENYL)-4-OXOBUTANOIC ACID", "inchikey": "KMQVYLSRFCJXCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19BrN2O3/c21-15-7-5-13(6-8-15)19(24)11-18(20(25)26)22-10-9-14-12-23-17-4-2-1-3-16(14)17/h1-8,12,18,22-23H,9-11H2,(H,25,26)", "smiles": "OC(=O)C(CC(=O)c1ccc(Br)cc1)NCCc2c[nH]c3ccccc23"}, {"compound_id": 3207050, "pref_name": "ZINC33952402", "inchikey": "APSJUNFBAXIXLK-GFCCVEGCSA-N", "inchi": "InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3/t12-/m1/s1", "smiles": "Cc1ccc(cc1)C(=O)[C@@H](C)N1CCCC1"}, {"compound_id": 2124655, "pref_name": "METOCLOPRAMIDE HYDROCHLORIDE", "inchikey": "KJBLQGHJOCAOJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22ClN3O2.ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H;1H2", "smiles": "CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl.O"}, {"compound_id": 3240265, "pref_name": "METHYLALUMINUM SESQUICHLORIDE", "inchikey": "HYZXMVILOKSUKA-UHFFFAOYSA-K", "inchi": "InChI=1S/3CH3.2Al.3ClH/h3*1H3;;;3*1H/q;;;+1;+2;;;/p-3", "smiles": "C[Al](C)Cl.C[Al](Cl)Cl"}, {"compound_id": 3262413, "pref_name": "BENZALDEHYDE, 3,5-DICHLORO-2-HYDROXY-", "inchikey": "FABVMBDCVAJXMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H", "smiles": "Oc1c(C=O)cc(Cl)cc1Cl"}, {"compound_id": 3448490, "pref_name": "(Z)-(2-((BIPHENYL-4-YLOXY)METHYL)PHENYL)(4-CHLOROPHENYL)METHANONE O-METHYL OXIME", "inchikey": "CMNZPPLZCDUHJX-OHYPFYFLSA-N", "inchi": "InChI=1S/C27H22ClNO2/c1-30-29-27(22-11-15-24(28)16-12-22)26-10-6-5-9-23(26)19-31-25-17-13-21(14-18-25)20-7-3-2-4-8-20/h2-18H,19H2,1H3/b29-27-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2COc3ccc(cc3)c4ccccc4"}, {"compound_id": 2123659, "pref_name": "DEXTROSE", "inchikey": "WQZGKKKJIJFFOK-GASJEMHNSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1", "smiles": "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3249476, "pref_name": "4-ETHYL-2-METHYL-4,5-DIHYDROTHIAZOLE", "inchikey": "LENVRVUQOXYSDH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11NS/c1-3-6-4-8-5(2)7-6/h6H,3-4H2,1-2H3", "smiles": "N1=C(SCC1CC)C"}, {"compound_id": 3203575, "pref_name": "A-PHENYLPIPERIDINE-4-ACETONITRILE MONOHYDROCHLORIDE", "inchikey": "WRDAZTDNMRJELV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2.ClH/c14-10-13(11-4-2-1-3-5-11)12-6-8-15-9-7-12;/h1-5,12-13,15H,6-9H2;1H", "smiles": "Cl.N#CC(C=1C=CC=CC1)C2CCNCC2"}, {"compound_id": 3241049, "pref_name": "PANAXYNOL", "inchikey": "UGJAEDFOKNAMQD-QXPKXGMISA-N", "inchi": "InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1", "smiles": "CCCCCCCC=C/CC#CC#C[C@H](O)C=C"}, {"compound_id": 3236309, "pref_name": "2,5-DIMETHOXYPHENETHYLAMINE", "inchikey": "WNCUVUUEJZEATP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7H,5-6,11H2,1-2H3", "smiles": "COC1=CC(=C(C=C1)OC)CCN"}, {"compound_id": 3209066, "pref_name": "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62-HENICOSAOXATETRAHEXACONTAN-64-OL", "inchikey": "SWVMFUJFAGAJCE-UHFFFAOYSA-N", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3231704, "pref_name": "OCTAFLUOROTETRAHYDROTHIOPHENE 1,1-DIOXIDE", "inchikey": 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"InChI=1/C14H19NO4/c16-10-8-12(18)14(13(19)9-10)11(17)4-3-7-15-5-1-2-6-15/h8-9,16,18-19H,1-7H2", "smiles": "O=C(C=1C(O)=CC(O)=CC1O)CCCN2CCCC2"}, {"compound_id": 3458677, "pref_name": "2-(6-IODO-2-(THIOPHEN-2-YL)QUINAZOLIN-4-YLOXY)-N-(4,5,6,7-TETRACHLORO-1,3-DIOXOISOINDOLIN-2-YL)ACETAMIDE", "inchikey": "GWCUOXBHRDNPOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H9Cl4IN4O4S/c23-15-13-14(16(24)18(26)17(15)25)22(34)31(21(13)33)30-12(32)7-35-20-9-6-8(27)3-4-10(9)28-19(29-20)11-2-1-5-36-11/h1-6H,7H2,(H,30,32)", "smiles": "Clc1c(Cl)c(Cl)c2C(=O)N(NC(=O)COc3nc(nc4ccc(I)cc34)c5cccs5)C(=O)c2c1Cl"}, {"compound_id": 3446507, "pref_name": "REL-MENTHONE", "inchikey": "NFLGAXVYCFJBMK-DTWKUNHWSA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1", "smiles": "CC(C)[C@H]1CC[C@H](C)CC1=O"}, {"compound_id": 3451883, "pref_name": "OCTYLOXYMETHYL-3-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "YVRVWEVFZZJLAY-CLNHMMGSSA-N", "inchi": "InChI=1S/C15H24N2O2.ClH/c1-2-3-4-5-6-7-11-19-14-17-10-8-9-15(13-17)12-16-18;/h8-10,12-13H,2-7,11,14H2,1H3;1H/b16-12+;", "smiles": "[Cl-].CCCCCCCCOC[n+]1cccc(\\C=N\\O)c1"}, {"compound_id": 3215077, "pref_name": "2-(4-FLUOROPHENYL)-3-OXOBUTYRONITRILE", "inchikey": "BASLPLDKFVWJLO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8FNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3", "smiles": "N#CC(C1=CC=C(F)C=C1)C(=O)C"}, {"compound_id": 3197245, "pref_name": "LEAD DICYANIDE", "inchikey": "QIZNJFDRXPYPCA-UHFFFAOYSA-N", "inchi": "InChI=1/2CN.Pb.2H/c2*1-2;;;/q2*-1;+4;;/r2CN.H2Pb/c2*1-2;/h;;1H2/q2*-1;+4", "smiles": "[Pb+2].[C-]#N.[C-]#N"}, {"compound_id": 3210921, "pref_name": "10-CHLORO-9-ANTHRALDEHYDE", "inchikey": "SHYBXXMECBHHFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClO/c16-15-12-7-3-1-5-10(12)14(9-17)11-6-2-4-8-13(11)15/h1-9H", "smiles": "Clc1c2ccccc2c(C=O)c2ccccc12"}, {"compound_id": 3438943, "pref_name": "3-HYDROXYIMINOOLEAN-12-EN-28-OICACIDMETHYLESTER", "inchikey": 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"inchi": "InChI=1S/C12H5Br5O/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)11(16)12(10)17/h1-5H", "smiles": "Brc1ccc(Oc2ccc(Br)c(Br)c2Br)c(Br)c1"}, {"compound_id": 3445047, "pref_name": "5-(((4-BROMOBENZYL)(4-BROMOPHENETHYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "VSUIONUHPCBHSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23Br2NO2/c1-28-23-11-6-19(14-22(23)27)16-26(15-18-4-9-21(25)10-5-18)13-12-17-2-7-20(24)8-3-17/h2-11,14,27H,12-13,15-16H2,1H3", "smiles": "COc1ccc(CN(CCc2ccc(Br)cc2)Cc3ccc(Br)cc3)cc1O"}, {"compound_id": 3122948, "pref_name": "DOVRAMILAST", "inchikey": "QDZOBXFRIVOQBR-LJQANCHMSA-N", "inchi": "InChI=1S/C24H28N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27)/t19-/m1/s1", "smiles": "CCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC"}, {"compound_id": 3442088, "pref_name": "ISO-PENTENYL ISONICOTINATE", "inchikey": "CLFQHTHNZJOGTO-UHFFFAOYSA-N", "inchi": 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"inchikey": "ZOYUCSRRBUKHMG-GOTSBHOMSA-N", "inchi": "InChI=1S/C28H26N4O6S/c29-26(34)22(15-19-11-13-20(14-12-19)24-17-25(33)32-39(24,37)38)30-28(36)23(16-18-7-3-1-4-8-18)31-27(35)21-9-5-2-6-10-21/h1-14,17,22-23H,15-16H2,(H2,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-,23-/m0/s1", "smiles": "NC(=O)[C@H](Cc1ccc(cc1)C2=CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4"}, {"compound_id": 3429397, "pref_name": "2-(3-CHLOROPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "YLHPVMDZEMNEJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNO/c16-13-8-4-7-12(9-13)15-17-14(10-18-15)11-5-2-1-3-6-11/h1-9,14H,10H2", "smiles": "Clc1cccc(c1)C2=NC(CO2)c3ccccc3"}, {"compound_id": 3219252, "pref_name": "2,6-DIFLUOROBENZOIC ACID", "inchikey": "ONOTYLMNTZNAQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)", "smiles": "C1=CC(=C(C(=C1)F)C(=O)O)F"}, {"compound_id": 3205484, "pref_name": "CYCLOHEXYLGLYCERIN", "inchikey": "OWTXHZITCDRRTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h8-11H,1-7H2", "smiles": "OCC(O)COC1CCCCC1"}, {"compound_id": 3427987, "pref_name": "4-AMINO-7-(3,4-DIHYDROXY-5-METHYL-TETRAHYDRO-FURAN-2-YL)-7H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBOXYLIC ACID AMIDE ", "inchikey": "HXTSROMHHXTVDO-BFAGERDPSA-N", "inchi": "InChI=1S/C12H15N5O4/c1-4-7(18)8(19)12(21-4)17-2-5(10(14)20)6-9(13)15-3-16-11(6)17/h2-4,7-8,12,18-19H,1H3,(H2,14,20)(H2,13,15,16)/t4-,7-,8-,12-/m1/s1", "smiles": "C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C(=O)N)c3c(N)ncnc23"}, {"compound_id": 3221755, "pref_name": "1,4-BIS(1H,1H,9H-PERFLUORONONYL) SULFOBUTANEDIOATE SODIUM", "inchikey": "QHBXDWMEIZAKGK-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H10F32O7S/c23-7(24)11(31,32)15(39,40)19(47,48)21(51,52)17(43,44)13(35,36)9(27,28)2-60-5(55)1-4(62(57,58)59)6(56)61-3-10(29,30)14(37,38)18(45,46)22(53,54)20(49,50)16(41,42)12(33,34)8(25)26/h4,7-8H,1-3H2,(H,57,58,59)", "smiles": "[Na+].[O-]S(=O)(=O)C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3206538, "pref_name": "CAPRYLOYL SALICYLIC ACID", "inchikey": "LKLYETYHDMXRAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O4/c1-2-3-4-5-6-11-14(16)19-13-10-8-7-9-12(13)15(17)18/h7-10H,2-6,11H2,1H3,(H,17,18)", "smiles": "CCCCCCCC(=O)Oc1ccccc1C(O)=O"}, {"compound_id": 3435775, "pref_name": "4-(4-(2-ISONICOTINOYLHYDRAZINYL)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "VTTHNUXMGRQEGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N10O3S/c21-34(32,33)15-6-4-14(5-7-15)24-18-26-19(25-16-3-1-2-10-23-16)28-20(27-18)30-29-17(31)13-8-11-22-12-9-13/h1-12H,(H,29,31)(H2,21,32,33)(H3,23,24,25,26,27,28,30)", "smiles": "NS(=O)(=O)c1ccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2)cc1"}, {"compound_id": 3226176, "pref_name": "ETHYL 4-(4-CHLOROPHENYL)-4-HYDROXYPIPERIDINE-1-CARBOXYLATE", "inchikey": "CURANEYLIZSJBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClNO3/c1-2-19-13(17)16-9-7-14(18,8-10-16)11-3-5-12(15)6-4-11/h3-6,18H,2,7-10H2,1H3", "smiles": "CCOC(=O)N1CCC(O)(CC1)c1ccc(Cl)cc1"}, {"compound_id": 3460981, "pref_name": "3-(3-O-TOLYL-1,2,4-OXADIAZOL-5-YL)PROPANOIC ACID ", "inchikey": "DPVKAFMWSAOINX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3/c1-8-4-2-3-5-9(8)12-13-10(17-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)", "smiles": "Cc1ccccc1c2noc(CCC(=O)O)n2"}, {"compound_id": 3452922, "pref_name": "5-(4-METHOXYPHENYL)-N-PHENYL-2-(4-DIMETHYLAMINOBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)OXAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "XHPKJVRXGPLIDR-BWAHOGKJSA-N", "inchi": "InChI=1S/C30H28N4O4/c1-19-26(28(35)32-22-8-6-5-7-9-22)27(21-12-16-24(37-4)17-13-21)34-29(36)25(38-30(34)31-19)18-20-10-14-23(15-11-20)33(2)3/h5-18,27H,1-4H3,(H,32,35)/b25-18-", "smiles": "COc1ccc(cc1)C2N3C(=NC(=C2C(=O)Nc4ccccc4)C)O\\C(=C/c5ccc(cc5)N(C)C)\\C3=O"}, {"compound_id": 3257273, "pref_name": "ETHANE-1,2-DIYLBIS(OXYETHANE-1,2-DIYL) DISTEARATE", "inchikey": "YBRJTUFWBLSLHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H82O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(43)47-39-37-45-35-36-46-38-40-48-42(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3207862, "pref_name": "3,5-DI-TERT-BUTYL-2-METHOXYBENZALDEHYDE", "inchikey": "SWCHIZAAFNBZED-UHFFFAOYSA-N", "smiles": "CC(C)(C)C1=CC(=C(C(=C1)C=O)OC)C(C)(C)C"}, {"compound_id": 2321188, "pref_name": "EZATIOSTAT", "inchikey": "GWEJFLVSOGNLSS-WPFOTENUSA-N", "inchi": "InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1", "smiles": "CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1"}, {"compound_id": 3236298, "pref_name": "(Z)-N-METHYL-9-OCTADECENAMIDE", "inchikey": "NJNFUPWMCKHLRE-KHPPLWFESA-N", "inchi": "InChI=1/C19H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20-2/h10-11H,3-9,12-18H2,1-2H3,(H,20,21)", "smiles": "O=C(NC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3446543, "pref_name": "3-CHLORO-N-(2,6-DINITRO-3-(2,2,3,3-TETRAFLUOROPROPOXY)-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "LQRQYSQBLVAFKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H7ClF10N4O5/c17-7-1-5(15(22,23)24)3-28-12(7)29-9-8(30(32)33)2-6(16(25,26)27)11(10(9)31(34)35)36-4-14(20,21)13(18)19/h1-3,13H,4H2,(H,28,29)", "smiles": "[O-][N+](=O)c1cc(c(OCC(F)(F)C(F)F)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3451770, "pref_name": "3-(3-(4-(-2-OXOINDOLIN-3-YLIDENEAMINO)PHENOXY)PHENYLIMINO)INDOLIN-2-ONE", "inchikey": "YGRHAYCZNSPMPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18N4O3/c33-27-25(21-8-1-3-10-23(21)31-27)29-17-12-14-19(15-13-17)35-20-7-5-6-18(16-20)30-26-22-9-2-4-11-24(22)32-28(26)34/h1-16H,(H,29,31,33)(H,30,32,34)", "smiles": "O=C1Nc2ccccc2/C/1=N\\c3ccc(Oc4cccc(c4)\\N=C/5\\C(=O)Nc6ccccc56)cc3"}, {"compound_id": 3218646, "pref_name": "METHYL N-(4-(2-(5-CHLORO-2-METHOXYBENZAMIDO)ETHYL)BENZENESULPHONYL)CARBAMATE", "inchikey": "FHUMMCKSSXULQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O6S/c1-26-16-8-5-13(19)11-15(16)17(22)20-10-9-12-3-6-14(7-4-12)28(24,25)21-18(23)27-2/h3-8,11H,9-10H2,1-2H3,(H,20,22)(H,21,23)", "smiles": "COC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1"}, {"compound_id": 3256526, "pref_name": "EMESTRIN", "inchikey": "VASYTSFNISZKEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22N2O10S2/c1-28-24(34)27-22(32)14-11-37-9-8-16-19(14)29(27)25(35)26(28,40-41-27)21(31)12-6-7-15(30)18(10-12)38-20-13(23(33)39-16)4-3-5-17(20)36-2/h3-11,16,19,21-22,30-32H,1-2H3", "smiles": "COC1=CC=CC2=C1OC1=C(O)C=CC(=C1)C(O)C13SSC4(C(O)C5=COC=CC(OC2=O)C5N4C1=O)C(=O)N3C"}, {"compound_id": 3446645, "pref_name": "1-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)CYCLOPROPANECARBOXAMIDE", "inchikey": "MPAAEFNKSGQOGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8F3N3OS/c1-7(2-3-7)4(15)12-6-14-13-5(16-6)8(9,10)11/h2-3H2,1H3,(H,12,14,15)", "smiles": "CC1(CC1)C(=O)Nc2nnc(s2)C(F)(F)F"}, {"compound_id": 3435166, "pref_name": "PACHYBASIN", "inchikey": "AFHWNNJNTNLCQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c1-8-6-11-13(12(16)7-8)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3", "smiles": "Cc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 3259923, "pref_name": "DEHYDRO NISOLDIPINE", "inchikey": "PCNPLNDGLOCZGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11H,10H2,1-5H3", "smiles": "CC(C)COC(=O)c1c(C)nc(C)c(c1c1ccccc1N(=O)=O)C(=O)OC"}, {"compound_id": 3195089, "pref_name": "ACETAMIDE, N-[2-[(2-CYANO-4,6-DINITROPHENYL)AZO]-5-[ETHYL(PHENYLMETHYL)AMINO]PHENYL]-", "inchikey": "HLEPAQNRQXSUEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N7O5/c1-3-29(15-17-7-5-4-6-8-17)19-9-10-21(22(12-19)26-16(2)32)27-28-24-18(14-25)11-20(30(33)34)13-23(24)31(35)36/h4-13H,3,15H2,1-2H3,(H,26,32)/b28-27+", "smiles": "CCN(Cc1ccccc1)c1cc(NC(=O)C)c(cc1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3238906, "pref_name": "5-BROMO-2-FLUOROTOLUENE", "inchikey": "VXKYOKPNAXNAFU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6BrF/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3", "smiles": "FC1=CC=C(Br)C=C1C"}, {"compound_id": 3458389, "pref_name": "4-(2-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)THIAZOL-4-YL)PHENOL", "inchikey": "YRLOPGKRXSGGRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17F2N3OS/c25-18-7-4-8-19(26)23(18)22-13-20(15-5-2-1-3-6-15)28-29(22)24-27-21(14-31-24)16-9-11-17(30)12-10-16/h1-12,14,22,30H,13H2", "smiles": "Oc1ccc(cc1)c2csc(n2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5"}, {"compound_id": 3212375, "pref_name": "2-AMINO-6-NITRO-4-(TERT-PENTYL)PHENOL", "inchikey": "WLJLENRIPLYJSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16N2O3/c1-4-11(2,3)7-5-8(12)10(14)9(6-7)13(15)16/h5-6,14H,4,12H2,1-3H3", "smiles": "O=[N+]([O-])C1=CC(=CC(N)=C1O)C(C)(C)CC"}, {"compound_id": 3228641, "pref_name": "CELLOTETRAOSE", "inchikey": "UYQJCPNSAVWAFU-ZEUIETHYSA-N", "inchi": "InChI=1S/C24H42O21/c25-1-6(30)11(32)19(7(31)2-26)43-23-17(38)14(35)21(9(4-28)41-23)45-24-18(39)15(36)20(10(5-29)42-24)44-22-16(37)13(34)12(33)8(3-27)40-22/h1,6-24,26-39H,2-5H2/t6-,7+,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-/m0/s1", "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 2320306, "pref_name": "DOFEQUIDAR", "inchikey": "KLWUUPVJTLHYIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2", "smiles": "O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3ncccc23)CC1"}, {"compound_id": 3255416, "pref_name": "[3-CHLORO-1-(1-METHYLETHOXY)PROPYL]BENZENE", "inchikey": "TZGSPUYRMKYMEN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17ClO/c1-10(2)14-12(8-9-13)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3", "smiles": "ClCCC(OC(C)C)C=1C=CC=CC1"}, {"compound_id": 3251202, "pref_name": "CYCLOPENT-2-EN-1-OL", "inchikey": "PSBABBDEUFNFKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O/c6-5-3-1-2-4-5/h1,3,5-6H,2,4H2", "smiles": "OC1C=CCC1"}, {"compound_id": 3208143, "pref_name": "[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ACETONITRILE", "inchikey": "YXGWYBUKRTYHJM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H5F6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2", "smiles": "N#CCC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3240764, "pref_name": "ETIPROSTON", "inchikey": "BPALXSWPHQNCAA-NBDPVPNSSA-N", "inchi": "InChI=1S/C24H32O7/c25-21-16-22(26)20(19(21)10-6-1-2-7-11-23(27)28)12-13-24(30-14-15-31-24)17-29-18-8-4-3-5-9-18/h1,3-6,8-9,12-13,19-22,25-26H,2,7,10-11,14-17H2,(H,27,28)/b6-1-,13-12+/t19?,20-,21?,22?/m1/s1", "smiles": "OC1CC(O)[C@H](/C=C/C2(COc3ccccc3)OCCO2)C1CC=C/CCCC(O)=O"}, {"compound_id": 3428025, "pref_name": "N-(2-ETHYL-PHENYL)-3-(3,4,6,7,12,12A-HEXAHYDRO-1H-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOL-2-YL)-PROPIONAMIDE", "inchikey": "ULPVRDIUCGXCNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N4O/c1-2-18-7-3-5-9-22(18)27-25(30)11-12-28-13-14-29-17-24-21(15-19(29)16-28)20-8-4-6-10-23(20)26-24/h3-10,19,26H,2,11-17H2,1H3,(H,27,30)", "smiles": "CCc1ccccc1NC(=O)CCN2CCN3Cc4[nH]c5ccccc5c4CC3C2"}, {"compound_id": 2128311, "pref_name": "SUTEZOLID", "inchikey": "FNDDDNOJWPQCBZ-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1", "smiles": "CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1"}, {"compound_id": 3243362, "pref_name": "2-CHLORO-1,4-DIMETHOXYBENZENE", "inchikey": "QMXZSRVFIWACJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3", "smiles": "COc1ccc(OC)c(Cl)c1"}, {"compound_id": 3206665, "pref_name": "METHYL 4-AMINO-3-METHOXYBENZOATE", "inchikey": "DJLFOMMCQBAMAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5H,10H2,1-2H3", "smiles": "COC(=O)c1cc(OC)c(N)cc1"}, {"compound_id": 3440821, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(1,3-DIHYDROISOBENZOFURAN-5-YL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "JMPOYQQOXSGUHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClFN3OS/c1-12-8-18(13-6-7-14-10-28-11-15(14)9-13)29-20(12)22-25-21(26-27(22)2)19-16(23)4-3-5-17(19)24/h3-9H,10-11H2,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc5COCc5c4"}, {"compound_id": 3260311, "pref_name": "DIMETHYL MALONATE", "inchikey": "BEPAFCGSDWSTEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3", "smiles": "COC(=O)CC(=O)OC"}, {"compound_id": 3432481, "pref_name": "ETHYL 6-METHYL-4-(4-(3-(2-PHENOXYPHENYL)UREIDO)PHENYL)-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "KRLYQPLSJNEGOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O4S/c1-3-34-25(32)23-17(2)28-27(36)31-24(23)18-13-15-19(16-14-18)29-26(33)30-21-11-7-8-12-22(21)35-20-9-5-4-6-10-20/h4-16,24H,3H2,1-2H3,(H2,28,31,36)(H2,29,30,33)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=O)Nc3ccccc3Oc4ccccc4)cc2"}, {"compound_id": 3439421, "pref_name": "N-[5-(3-BROMO-BENZYLIDENE)-2-(4-METHOXY-PHENYL)-4-OXOTHIAZOLIDIN-3-YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "YTMIFDNDFFDELU-DIBXZPPDSA-N", "inchi": "InChI=1S/C30H23BrN2O3S/c1-36-26-16-14-24(15-17-26)30-33(29(35)27(37-30)19-20-6-5-9-25(31)18-20)32-28(34)23-12-10-22(11-13-23)21-7-3-2-4-8-21/h2-19,30H,1H3,(H,32,34)/b27-19-", "smiles": "COc1ccc(cc1)C2S\\C(=C/c3cccc(Br)c3)\\C(=O)N2NC(=O)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3216877, "pref_name": "BUTYL 4-(1,1-DIMETHYLETHYL)BENZOATE", "inchikey": "BMSNGGLCKZGIEY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O2/c1-5-6-11-17-14(16)12-7-9-13(10-8-12)15(2,3)4/h7-10H,5-6,11H2,1-4H3", "smiles": "O=C(OCCCC)C1=CC=C(C=C1)C(C)(C)C"}, {"compound_id": 3450292, "pref_name": "3-CHLORO-N-(2-(4-METHYLPENTAN-2-YL)THIOPHEN-3-YL)PYRAZINE-2-CARBOXAMIDE", "inchikey": "MZYAIFYPROQBMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3OS/c1-9(2)8-10(3)13-11(4-7-21-13)19-15(20)12-14(16)18-6-5-17-12/h4-7,9-10H,8H2,1-3H3,(H,19,20)", "smiles": "CC(C)CC(C)c1sccc1NC(=O)c2nccnc2Cl"}, {"compound_id": 3197593, "pref_name": "ACETAMIDE, N-[5-[(3-CHLORO-2-PROPENYL)(2-CYANOETHYL)AMINO]-2-[(4-CYANO-3-METHYL-5-ISOTHIAZOLYL)AZO]PHENYL]-", "inchikey": "UBXBMURPXHEFSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN7OS/c1-13-16(12-22)19(29-26-13)25-24-17-6-5-15(11-18(17)23-14(2)28)27(9-3-7-20)10-4-8-21/h3,5-7,11H,4,9-10H2,1-2H3,(H,23,28)/b7-3+,25-24+", "smiles": "CC(=O)Nc1c(ccc(c1)N(CCC#N)C/C=C/Cl)N=Nc1c(C#N)c(C)ns1"}, {"compound_id": 3457543, "pref_name": "N-BENZYL-4-FLUOROANILINE", "inchikey": "VGUGAUNYDBPMQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12FN/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2", "smiles": "Fc1ccc(NCc2ccccc2)cc1"}, {"compound_id": 3447273, "pref_name": "N-(2,4-DICHLOROPHENYL)-4-(ETHYLTHIO)-N-ISOPROPYL-5-METHYL-3-OXOISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "LGCWBCHKVZZIKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18Cl2N2O3S/c1-5-24-14-10(4)23-20(15(14)21)16(22)19(9(2)3)13-7-6-11(17)8-12(13)18/h6-9H,5H2,1-4H3", "smiles": "CCSC1=C(C)ON(C(=O)N(C(C)C)c2ccc(Cl)cc2Cl)C1=O"}, {"compound_id": 3228152, "pref_name": "BUTYL HEX-2-ENOATE", "inchikey": "OPVSKLFHWQRZKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h7-8H,3-6,9H2,1-2H3", "smiles": "CCCCOC(=O)C=CCCC"}, {"compound_id": 3434409, "pref_name": "CARABRYL CHLOROACETATE", "inchikey": "PTKFUNXZYQMYMW-IQURKURNSA-N", "inchi": "InChI=1S/C17H23ClO4/c1-9(21-15(19)8-18)4-5-12-13-6-11-10(2)16(20)22-14(11)7-17(12,13)3/h9,11-14H,2,4-8H2,1,3H3/t9?,11-,12?,13+,14-,17-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)CCl"}, {"compound_id": 3211935, "pref_name": "CHOLEST-7-EN-3\u0392-OL", "inchikey": "IZVFFXVYBHFIHY-WIMCOPAWSA-N", "smiles": "O[C@H]1CC[C@]2(C)[C@@H]3C([C@@H]4CC[C@@H]([C@@]4(C)CC3)[C@@H](CCCC(C)C)C)=CCC2C1"}, {"compound_id": 3457805, "pref_name": "4-CHLORO-N'-[(1E)-4-METHYLPHENYLMETHYLIDENE]BENZOHYDRAZIDE", "inchikey": "UVSFTOFGIFFBHU-LICLKQGHSA-N", "inchi": "InChI=1S/C15H13ClN2O/c1-11-2-4-12(5-3-11)10-17-18-15(19)13-6-8-14(16)9-7-13/h2-10H,1H3,(H,18,19)/b17-10+", "smiles": "Cc1ccc(\\C=N\\NC(=O)c2ccc(Cl)cc2)cc1"}, {"compound_id": 3441961, "pref_name": "4-CHLORO-5-(1-(CYCLOPROPYLMETHYL)-1H-INDOL-3-YL)OXAZOLE", "inchikey": "NZVIEYPCSWUBLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2O/c16-15-14(19-9-17-15)12-8-18(7-10-5-6-10)13-4-2-1-3-11(12)13/h1-4,8-10H,5-7H2", "smiles": "Clc1ncoc1c2cn(CC3CC3)c4ccccc24"}, {"compound_id": 3225343, "pref_name": "OPC-13326", "inchikey": "FCWDVHXHKQJPQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N5O3/c26-18-13-20(27)21-17-10-9-15(12-16(17)18)28-11-5-4-8-19-22-23-24-25(19)14-6-2-1-3-7-14/h9-10,12,14,18,26H,1-8,11,13H2,(H,21,27)", "smiles": "C1CCC(CC1)n1c(CCCCOc2ccc3c(c2)C(CC(=N3)O)O)nnn1"}, {"compound_id": 3242970, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 27 EO", "inchikey": "JVFQMWRVKOQNNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C72H146O28/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-74-21-23-76-25-27-78-29-31-80-33-35-82-37-39-84-41-43-86-45-47-88-49-51-90-53-55-92-57-59-94-61-63-96-65-67-98-69-71-100-72-70-99-68-66-97-64-62-95-60-58-93-56-54-91-52-50-89-48-46-87-44-42-85-40-38-83-36-34-81-32-30-79-28-26-77-24-22-75-20-18-73/h73H,2-72H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3213148, "pref_name": "6-AMINO-2,3-DIHYDRO-1,3-DIOXO-1H-BENZ(DE)ISOQUINOLINE-5-SULPHONIC ACID", "inchikey": "CTKMZCFTOKMBBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O5S/c13-10-5-2-1-3-6-9(5)7(12(16)14-11(6)15)4-8(10)20(17,18)19/h1-4H,13H2,(H,14,15,16)(H,17,18,19)", "smiles": "Nc1c(cc2c(=O)[nH]c(=O)c3c2c1ccc3)S(=O)(=O)O"}, {"compound_id": 3233747, "pref_name": "1-ANILINO-2-METHYL-9,10-ANTHRAQUINONE", "inchikey": "KESAQCMKDBKYJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO2/c1-13-11-12-17-18(19(13)22-14-7-3-2-4-8-14)21(24)16-10-6-5-9-15(16)20(17)23/h2-12,22H,1H3", "smiles": "Cc1c(Nc2ccccc2)c2c(cc1)C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3232526, "pref_name": "TRIBUTYLTIN P-IODOBEMZOATE", "inchikey": "VDIMMTYJEIQLHV-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H5IO2.3C4H9.Sn/c8-6-3-1-5(2-4-6)7(9)10;3*1-3-4-2;/h1-4H,(H,9,10);3*1,3-4H2,2H3;/q;;;;+1/p-1", "smiles": "CCCC[Sn](|[O]C(=O)c1ccc(I)cc1)(CCCC)CCCC"}, {"compound_id": 2324033, "pref_name": "AT-13148", "inchikey": "IIRWNGPLJQXWFJ-KRWDZBQOSA-N", "inchi": "InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/t17-/m0/s1", "smiles": "NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1"}, {"compound_id": 2123424, "pref_name": "CHLORPHENESIN CARBAMATE", "inchikey": "SKPLBLUECSEIFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)", "smiles": "NC(=O)OCC(O)COc1ccc(Cl)cc1"}, {"compound_id": 2125481, "pref_name": "TOFACITINIB CITRATE", "inchikey": "SYIKUFDOYJFGBQ-YLAFAASESA-N", "inchi": "InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1", "smiles": "C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3435791, "pref_name": "6-(4-BROMOPHENYL)-5-(2-PHENYLHYDRAZONO)PYRIDAZINE-3,4(2H,5H)-DIONE", "inchikey": "BZPRSCACXODOLQ-ZHZULCJRSA-N", "inchi": "InChI=1S/C16H11BrN4O2/c17-11-8-6-10(7-9-11)13-14(15(22)16(23)21-19-13)20-18-12-4-2-1-3-5-12/h1-9,18H,(H,21,23)/b20-14-", "smiles": "Brc1ccc(cc1)C2=NNC(=O)C(=O)/C/2=N\\Nc3ccccc3"}, {"compound_id": 3449741, "pref_name": "2-(4-BENZYLPHENOXY)ACETALDEHYDE O-PENTYL OXIME", "inchikey": "MZFWPTMYAAJTCF-KGENOOAVSA-N", "inchi": "InChI=1S/C20H25NO2/c1-2-3-7-15-23-21-14-16-22-20-12-10-19(11-13-20)17-18-8-5-4-6-9-18/h4-6,8-14H,2-3,7,15-17H2,1H3/b21-14+", "smiles": "CCCCCO\\N=C\\COc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3432482, "pref_name": "2-HYDROXYFISSINOLIDE", "inchikey": "XVICTUZGWSSFJE-ZYFLPPHXSA-N", "inchi": "InChI=1S/C29H36O9/c1-15(30)37-25-26(2,3)20(12-21(31)35-6)28(5)18-7-9-27(4)19(17(18)13-29(25,34)24(28)33)11-22(32)38-23(27)16-8-10-36-14-16/h8,10,14,18,20,23,25,34H,7,9,11-13H2,1-6H3/t18-,20-,23-,25-,27+,28+,29-/m0/s1", "smiles": "COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O"}, {"compound_id": 2319302, "pref_name": "NAFTAZONE", "inchikey": "TZGBBMBARSFJBG-UKTHLTGXSA-N", "inchi": "InChI=1S/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6H,(H3,12,14,16)/b13-9+", "smiles": "NC(=O)N/N=C1\\C=Cc2ccccc2C1=O"}, {"compound_id": 3253838, "pref_name": "SODIUM 2-[[[4-(ANILINO)PHENYL]IMINO]METHYL]BENZENESULPHONATE", "inchikey": "ZXTPVTZFEOEZGG-UHFFFAOYSA-M", "inchi": "InChI=1/C19H16N2O3S.Na/c22-25(23,24)19-9-5-4-6-15(19)14-20-16-10-12-18(13-11-16)21-17-7-2-1-3-8-17;/h1-14,21H,(H,22,23,24);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=CC1C=NC2=CC=C(C=C2)NC=3C=CC=CC3"}, {"compound_id": 3442112, "pref_name": "(E)-METHYL-2-(2-((((Z)(1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-1-METHYLTHIOMETHYLIDENE)AMINO)OXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "CCKDEYQMJWFLNX-HOKJOAGDSA-N", "inchi": "InChI=1S/C22H19F6NO4S/c1-31-12-18(20(30)32-2)17-7-5-4-6-13(17)11-33-29-19(34-3)14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h4-10,12H,11H2,1-3H3/b18-12+,29-19-", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/SC)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3427453, "pref_name": "4'-((3-BUTYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)BIPHENYL-2-CARBOXYLIC ACID ", "inchikey": "YWRJJHOZZYOYFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O3/c1-2-3-8-18-21-22-20(26)23(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)19(24)25/h4-7,9-12H,2-3,8,13H2,1H3,(H,22,26)(H,24,25)", "smiles": "CCCCc1nnc(O)n1Cc2ccc(cc2)c3ccccc3C(=O)O"}, {"compound_id": 3239626, "pref_name": "2H-1-BENZOPYRAN-7-AMINE, 3-(1H-BENZIMIDAZOL-2-YL)-N,N-DIETHYL-2-IMINO-", "inchikey": "OPJVECATCLMTEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O/c1-3-24(4-2)14-10-9-13-11-15(19(21)25-18(13)12-14)20-22-16-7-5-6-8-17(16)23-20/h5-12,21H,3-4H2,1-2H3,(H,22,23)/b21-19+", "smiles": "CCN(CC)c1ccc2cc(c3nc4ccccc4[nH]3)c(=N)oc2c1"}, {"compound_id": 3254686, "pref_name": "DISODIUM 4-DODECYL-2,4-OXYDIBENZENESULFONATE", "inchikey": "CVTUYCKOUTUMMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-18-24(33(28,29)30)23(19-20)31-21-14-16-22(17-15-21)32(25,26)27/h13-19H,2-12H2,1H3,(H,25,26,27)(H,28,29,30)", "smiles": "[Na+].[Na+].CCCCCCCCCCCCc1ccc(c(Oc2ccc(cc2)[S]([O-])(=O)=O)c1)[S]([O-])(=O)=O"}, {"compound_id": 3222004, "pref_name": "METHYL ARABINONATE", "inchikey": "JWILWRLEBBNTFH-WDCZJNDASA-N", "inchi": "InChI=1/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3", "smiles": "O=C(OC)C(O)C(O)C(O)CO"}, {"compound_id": 3448865, "pref_name": "(S)-2-(1H-INDOL-3-YL)SUCCINIC ACID", "inchikey": "HVTXQEBIPXLXDW-QMMMGPOBSA-N", "inchi": "InChI=1S/C12H11NO4/c14-11(15)5-8(12(16)17)9-6-13-10-4-2-1-3-7(9)10/h1-4,6,8,13H,5H2,(H,14,15)(H,16,17)/t8-/m0/s1", "smiles": "OC(=O)C[C@H](C(=O)O)c1c[nH]c2ccccc12"}, {"compound_id": 3258700, "pref_name": "P-LACTOPHENETIDE", "inchikey": "GHZNWXGYWUBLLI-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H15NO3/c1-3-15-10-6-4-9(5-7-10)12-11(14)8(2)13/h4-8,13H,3H2,1-2H3,(H,12,14)/t8-/m0/s1", "smiles": "CCOc1ccc(NC(=O)C(C)O)cc1"}, {"compound_id": 3243705, "pref_name": "1,2-ETHANEDIAMINE, N,N,N'-TRIS(1-METHYLETHYL)-", "inchikey": "NBRDOTCCPKGGCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H26N2/c1-9(2)12-7-8-13(10(3)4)11(5)6/h9-12H,7-8H2,1-6H3", "smiles": "CC(C)NCCN(C(C)C)C(C)C"}, {"compound_id": 3244550, "pref_name": "TOBICILLIN", "inchikey": "MGKUHWMKIYHWOJ-AOHZBQACSA-N", "inchi": "InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24-/m1/s1", "smiles": "CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O)c1"}, {"compound_id": 3211392, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(2R)-2-[4-(2-METHYLPROPYL)PHENYL]PROPANOYL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ABOLXXZAJIAUGR-DQFMJPLQSA-N", "inchi": "InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10-,13+,14+,15-,16+,19?/m1/s1", "smiles": "CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2319298, "pref_name": "PIMAGEDINE", "inchikey": "HAMNKKUPIHEESI-UHFFFAOYSA-N", "inchi": "InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)", "smiles": "N=C(N)NN"}, {"compound_id": 3209112, "pref_name": "2-CHLORO-5-(3,5-DIMETHYLPIPERIDINOSULPHONYL)BENZOIC ACID", "inchikey": "IFXSWTIWFGIXQO-AOOOYVTPSA-N", "inchi": "InChI=1S/C14H18ClNO4S/c1-9-5-10(2)8-16(7-9)21(19,20)11-3-4-13(15)12(6-11)14(17)18/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)/t9-,10+", "smiles": "C[C@H]1C[C@@H](C)CN(C1)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1"}, {"compound_id": 3430539, "pref_name": "INTEGERRIMINE", "inchikey": "HKODIGSRFALUTA-IKZAEVNJSA-N", "inchi": "InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m1/s1", "smiles": "C\\C=C\\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23"}, {"compound_id": 3229586, "pref_name": "4-ETHOXYANILINE", "inchikey": "IMPPGHMHELILKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3", "smiles": "CCOc1ccc(N)cc1"}, {"compound_id": 3204528, "pref_name": "2-{[4-(METHANESULFONYL)PHENOXY]METHYL}OXIRANE", "inchikey": "NXPYKVZYIMYBPY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O4S/c1-15(11,12)10-4-2-8(3-5-10)13-6-9-7-14-9/h2-5,9H,6-7H2,1H3", "smiles": "O=S(=O)(C1=CC=C(OCC2OC2)C=C1)C"}, {"compound_id": 3203543, "pref_name": "3-METHYLFLAVONE-8-CARBOXYLIC ACID", "inchikey": "KMMBBZOSQNLLMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)", "smiles": "Cc1c(oc2c(cccc2C(=O)O)c1=O)c1ccccc1"}, {"compound_id": 3200046, "pref_name": "TRIACONTYL METHACRYLATE", "inchikey": "GHPRLFYOUPKDQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H66O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-34(35)33(2)3/h2,4-32H2,1,3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3201592, "pref_name": "(S)-2-((2-IMINO-6-OXO-2,3-DIHYDRO-1H-PURIN-9(6H)-YL)METHOXY)ETHYL 2-(((BENZYLOXY)CARBONYL)AMINO)-3-METHYLBUTANOATE", "inchikey": "ZQSUAJRZJTUOEA-HNNXBMFYSA-N", "inchi": "InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)/t15-/m0/s1", "smiles": "CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O"}, {"compound_id": 3453772, "pref_name": "3-(ISOBUTYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "AVWKUOUZVQMAOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3S2/c1-8(2)7-15-9-5-4-6-11-10(9)14-16(3,12)13/h4-6,8H,7H2,1-3H3", "smiles": "CC(C)CSc1cccnc1OS(=O)(=O)C"}, {"compound_id": 3234514, "pref_name": "BENZENEPROPANENITRILE, .BETA.-OXO-", "inchikey": "ZJRCIQAMTAINCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2", "smiles": "O=C(CC#N)c1ccccc1"}, {"compound_id": 3220348, "pref_name": "A-METHYLBICYCLO[2.2.1]HEPT-5-ENE-2-METHANOL", "inchikey": "OVEARCWULHSQDS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,6-10H,4-5H2,1H3", "smiles": "OC(C)C1CC2C=CC1C2"}, {"compound_id": 3453062, "pref_name": "1-(4-ACETYLPHENYL)-4-(4-CHLOROBENZYLIDENE)-2-METHYL-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "MKCJBYPQHWDPGC-WOJGMQOQSA-N", "inchi": "InChI=1S/C19H15ClN2O2/c1-12(23)15-5-9-17(10-6-15)22-13(2)21-18(19(22)24)11-14-3-7-16(20)8-4-14/h3-11H,1-2H3/b18-11+", "smiles": "CC(=O)c1ccc(cc1)N2C(=N\\C(=C\\c3ccc(Cl)cc3)\\C2=O)C"}, {"compound_id": 3248961, "pref_name": "2,2',4,4',5,6'-HEXABROMODIPHENYL ETHER (BDE 154)", "inchikey": "VHNPZYZQKWIWOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H", "smiles": "Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)c(Br)c1"}, {"compound_id": 3428496, "pref_name": "JNJ-5207852", "inchikey": "PTKHFRNHJULJKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2", "smiles": "C(COc1ccc(CN2CCCCC2)cc1)CN3CCCCC3"}, {"compound_id": 3193700, "pref_name": "(2,3-DIHYDROXYPROPYL)TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "YSRQRFIVCMIJJE-UHFFFAOYNA-M", "inchi": "InChI=1S/C6H16NO2/c1-7(2,3)4-6(9)5-8/h6,8-9H,4-5H2,1-3H3/q+1/t6-/m0/s1", "smiles": "[Cl-].C[N+](C)(C)CC(O)CO"}, {"compound_id": 3210946, "pref_name": "4-METHYL-4-PHENYL-1,3-DIOXANE", "inchikey": "UWMUVCPSXOGVND-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-11(7-8-12-9-13-11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3", "smiles": "O1COC(C=2C=CC=CC2)(C)CC1"}, {"compound_id": 3458066, "pref_name": "2-[2-{4-2'-(5-METHYL-1,3,4-OXADIAZOL-2-YL)-BIPHENYL}-PIPERAZIN-1-YL)ETHOXY]ETHANOL", "inchikey": "NCUGICXSPDYFMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N4O3/c1-19-25-26-24(31-19)23-5-3-2-4-22(23)21-8-6-20(7-9-21)18-28-12-10-27(11-13-28)14-16-30-17-15-29/h2-9,29H,10-18H2,1H3", "smiles": "Cc1oc(nn1)c2ccccc2c3ccc(CN4CCN(CCOCCO)CC4)cc3"}, {"compound_id": 3440247, "pref_name": "2-(DICHLOROMETHYL)-2-METHYL-1,3-DIOXONANE", "inchikey": "FWMGQUPMUHXZFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16Cl2O2/c1-9(8(10)11)12-6-4-2-3-5-7-13-9/h8H,2-7H2,1H3", "smiles": "CC1(OCCCCCCO1)C(Cl)Cl"}, {"compound_id": 3232151, "pref_name": "3-ISOTHIAZOLONE", "inchikey": "MGIYRDNGCNKGJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)", "smiles": "O=C1NSC=C1"}, {"compound_id": 3212829, "pref_name": "2,6-DIMETHYLOCTA-5,7-DIEN-2-YL ACETATE", "inchikey": "JAVBVYXSVDXAQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6,8H,1,7,9H2,2-5H3", "smiles": "CC(=O)OC(C)(C)CCC=C(/C)C=C"}, {"compound_id": 3449645, "pref_name": "7-BETA-NOMILYL ACETATE", "inchikey": "GQQJGWLFWUBFAV-PXLDOJHMSA-N", "inchi": "InChI=1S/C30H38O10/c1-15(31)36-20-13-22(33)39-26(3,4)19-12-21(37-16(2)32)29(7)18(28(19,20)6)8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,29)40-24/h9,11,14,18-21,23-24H,8,10,12-13H2,1-7H3/t18-,19+,20+,21+,23-,24-,27+,28-,29+,30-/m1/s1", "smiles": "CC(=O)O[C@H]1C[C@H]2C(C)(C)OC(=O)C[C@H](OC(=O)C)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]45[C@]13C)c6cocc6"}, {"compound_id": 3235851, "pref_name": "1,2-CYCLOHEXANEDICARBOXYLIC ACID, BIS(OXIRANYLMETHYL) ESTER", "inchikey": "XFUOBHWPTSIEOV-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H20O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h9-12H,1-8H2/t9-,10+,11-,12+", "smiles": "O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1"}, {"compound_id": 3231921, "pref_name": 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"inchikey": "DXXVCXKMSWHGTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2NO4/c1-19-13-7-9(3-4-11(13)16(17)18)20-12-5-2-8(14)6-10(12)15/h2-7H,1H3", "smiles": "COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]"}, {"compound_id": 3434585, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 2-(4-BROMOPHENYL)ACETATE", "inchikey": "YZDDFFGQLYEVMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24BrNO4/c1-15-3-4-16(2)20(13-15)22-23(25(27-24(22)30)11-9-19(28)10-12-25)31-21(29)14-17-5-7-18(26)8-6-17/h3-8,13H,9-12,14H2,1-2H3,(H,27,30)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)Cc3ccc(Br)cc3)C4(CCC(=O)CC4)NC2=O"}, {"compound_id": 3213499, "pref_name": "2-(BENZOYLOXY)ETHYL METHACRYLATE", "inchikey": "IRUHNBOMXBGOGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O4/c1-10(2)12(14)16-8-9-17-13(15)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3", "smiles": "CC(=C)C(=O)OCCOC(=O)c1ccccc1"}, {"compound_id": 3438428, "pref_name": "(Z)-5-((3-(4-BROMOPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-3-PHENYLTHIAZOLIDINE-2,4-DIONE", "inchikey": "QTDDPZBHDDBXJA-JCMHNJIXSA-N", "inchi": "InChI=1S/C25H16BrN3O2S/c26-19-13-11-17(12-14-19)23-18(16-28(27-23)20-7-3-1-4-8-20)15-22-24(30)29(25(31)32-22)21-9-5-2-6-10-21/h1-16H/b22-15-", "smiles": "Brc1ccc(cc1)c2nn(cc2\\C=C\\3/SC(=O)N(C3=O)c4ccccc4)c5ccccc5"}, {"compound_id": 2125816, "pref_name": "APAZIQUONE", "inchikey": "MXPOCMVWFLDDLZ-NSCUHMNNSA-N", "inchi": "InChI=1S/C15H16N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h2-3,7,18-19H,4-6,8H2,1H3/b3-2+", "smiles": "Cn1c(/C=C/CO)c(CO)c2c1C(=O)C=C(N1CC1)C2=O"}, {"compound_id": 3193300, "pref_name": "2-(DICHLOROMETHYL)BENZOYL CHLORIDE", "inchikey": "ZEPFJTAUOKYKKX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5Cl3O/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7H", "smiles": "O=C(Cl)C=1C=CC=CC1C(Cl)Cl"}, {"compound_id": 3441135, "pref_name": "N-(TERT-BUTOXYCARBONYL(4-(TRIFLUOROMETHYL)PHENYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "WJCNEILUCBUXPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F5N2O4/c1-19(2,3)31-18(30)27(12-9-7-11(8-10-12)20(23,24)25)17(29)26-16(28)15-13(21)5-4-6-14(15)22/h4-10H,1-3H3,(H,26,28,29)", "smiles": "CC(C)(C)OC(=O)N(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(cc2)C(F)(F)F"}, {"compound_id": 3249078, "pref_name": "BENZYL DOCOSANOATE", "inchikey": "FYOGVGKALAEVBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(30)31-27-28-24-21-20-22-25-28/h20-22,24-25H,2-19,23,26-27H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1"}, {"compound_id": 3261437, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(5-HYDROXY-4-OXO-2-PHENYLCHROMEN-3-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ZFBQQJUTYLABMS-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O10/c22-10-7-4-8-11-12(10)13(23)18(17(29-11)9-5-2-1-3-6-9)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1ccc(cc1)c1c(c(=O)c2c(cccc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2133392, "pref_name": "LEQ506", "inchikey": "POERAARDVFVDLO-QGZVFWFLSA-N", "inchi": "InChI=1S/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3/t17-/m1/s1", "smiles": "Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C"}, {"compound_id": 3437566, "pref_name": "5-((4-(DIMETHYLAMINO)-2-METHYLPHENYLAMINO)(HEPTAN-2-YL(4-ISOBUTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "WMCJTEMIOYSTDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H49N3O4/c1-10-11-12-13-25(5)37(22-27-16-14-26(15-17-27)20-23(2)3)31(30-32(38)40-34(6,7)41-33(30)39)35-29-19-18-28(36(8)9)21-24(29)4/h14-19,21,23,25,35H,10-13,20,22H2,1-9H3", "smiles": "CCCCCC(C)N(Cc1ccc(CC(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3C)N(C)C"}, {"compound_id": 3237264, "pref_name": "2,6-DIBROMO-4-{2-[3,5-DIBROMO-4-(PROP-2-EN-1-YLOXY)PHENYL]PROPAN-2-YL}PHENOL", "inchikey": "HFVNWWDHRKGHJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Br4O2/c1-4-5-24-17-14(21)8-11(9-15(17)22)18(2,3)10-6-12(19)16(23)13(20)7-10/h4,6-9,23H,1,5H2,2-3H3", "smiles": "CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(OCC=C)c(Br)c1"}, {"compound_id": 3208031, "pref_name": "METHYLBENZETHONIUM CHLORIDE", "inchikey": "QWZLBLDNRUUYQI-UHFFFAOYSA-M", "inchi": "InChI=1/C28H44NO2.ClH/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24;/h9-15,20H,16-19,21-22H2,1-8H3;1H/q+1;/p-1", "smiles": "[Cl-].O(C1=CC=C(C=C1C)C(C)(C)CC(C)(C)C)CCOCC[N+](C)(C)CC=2C=CC=CC2"}, {"compound_id": 3218224, "pref_name": "ISOPIMPINELLIN", "inchikey": "DFMAXQKDIGCMTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3", "smiles": "COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C=C2"}, {"compound_id": 3451656, "pref_name": "4,4-DIMETHYL-8-NITRO-4,5-DIHYDRO-1H-BENZO[B][1,4]DIAZEPIN-2(3H)-ONE", "inchikey": "LXGAKGYARPRFGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O3/c1-11(2)6-10(15)12-9-5-7(14(16)17)3-4-8(9)13-11/h3-5,13H,6H2,1-2H3,(H,12,15)", "smiles": "CC1(C)CC(=O)Nc2cc(ccc2N1)[N+](=O)[O-]"}, {"compound_id": 3251389, "pref_name": "3,5,7,10-TETRAMETHYLUNDEC-9-ENE-4,6-DIONE", "inchikey": "BZBFBQMTXDLSPW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-7-11(4)14(16)13(6)15(17)12(5)9-8-10(2)3/h8,11-13H,7,9H2,1-6H3", "smiles": "O=C(C(C(=O)C(C)CC)C)C(C)CC=C(C)C"}, {"compound_id": 3430643, "pref_name": "(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-N-BENZYL-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXAMIDE ", "inchikey": "YWXYIQJXIIUZMR-GBVPUKILSA-N", "inchi": "InChI=1S/C37H55NO2/c1-32(2)19-21-37(31(40)38-24-25-11-9-8-10-12-25)22-20-35(6)26(27(37)23-32)13-14-29-34(5)17-16-30(39)33(3,4)28(34)15-18-36(29,35)7/h8-13,27-30,39H,14-24H2,1-7H3,(H,38,40)/t27-,28-,29+,30-,34-,35+,36+,37-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)NCc6ccccc6"}, {"compound_id": 3194972, "pref_name": "3-(3-ETHYL-4-PIPERIDYL)-1-[6-[(1-METHYLHEPTYL)OXY]-4-QUINOLYL]PROPAN-1-ONE MONOHYDROCHLORIDE", "inchikey": "NDGFCPTVWQRZGN-UHFFFAOYSA-N", "inchi": "InChI=1/C27H40N2O2.ClH/c1-4-6-7-8-9-20(3)31-23-11-12-26-25(18-23)24(15-17-29-26)27(30)13-10-22-14-16-28-19-21(22)5-2;/h11-12,15,17-18,20-22,28H,4-10,13-14,16,19H2,1-3H3;1H", "smiles": "Cl.O=C(C=1C=CN=C2C=CC(OC(C)CCCCCC)=CC21)CCC3CCNCC3CC"}, {"compound_id": 3446454, "pref_name": "2-(4-METHOXYPHENYL)-7-(4-(PIPERAZIN-1-YL)PHENYL)-1,8-NAPHTHYRIDINE", "inchikey": "FCKMEVNLOZRQBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N4O/c1-30-22-10-4-19(5-11-22)24-13-7-20-6-12-23(27-25(20)28-24)18-2-8-21(9-3-18)29-16-14-26-15-17-29/h2-13,26H,14-17H2,1H3", "smiles": "COc1ccc(cc1)c2ccc3ccc(nc3n2)c4ccc(cc4)N5CCNCC5"}, {"compound_id": 2320471, "pref_name": "VODOBATINIB", "inchikey": "ZQOBVMHBVWNVBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)", "smiles": "Cc1ccc(C(=O)NNC(=O)c2c(C)cccc2Cl)cc1C#Cc1cnc2ccccc2c1"}, {"compound_id": 3257109, "pref_name": "TRICHLORO(2,4,4-TRIMETHYLPENTYL)SILANE", "inchikey": "XEPLIPFTDXHUHB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17Cl3Si/c1-7(5-8(2,3)4)6-12(9,10)11/h7H,5-6H2,1-4H3", "smiles": "Cl[Si](Cl)(Cl)CC(C)CC(C)(C)C"}, {"compound_id": 3449970, "pref_name": "5-CHLORO-3-FLUORO-2-{4-[(R)-1-(5-BENZYLTHIO-1,3,4-OXADIAZOL-2-YL)ETHOXY]PHENOXY}PYRIDINE", "inchikey": "NBGQVWVRSVGWNK-CQSZACIVSA-N", "inchi": "InChI=1S/C22H17ClFN3O3S/c1-14(20-26-27-22(30-20)31-13-15-5-3-2-4-6-15)28-17-7-9-18(10-8-17)29-21-19(24)11-16(23)12-25-21/h2-12,14H,13H2,1H3/t14-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)c3oc(SCc4ccccc4)nn3"}, {"compound_id": 3205850, "pref_name": "(DODECYLMETHYLBENZYL)TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "CAONSVXWYFOHDJ-UHFFFAOYSA-M", "inchi": "InChI=1/C23H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20-23(22)21-24(2,3)4;/h16-17,19-20H,5-15,18,21H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=C(C1)CCCCCCCCCCCCC)C[N+](C)(C)C"}, {"compound_id": 3222609, "pref_name": "CHOLECYSTOKININ", "inchikey": "QFLBZJPOIZFFJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C166H261N51O52S4/c1-15-84(9)130(159(261)211-116(78-220)154(256)206-110(68-125(227)228)150(252)191-97(38-27-54-182-165(176)177)139(241)205-112(70-127(231)232)152(254)215-132(88-42-44-91(45-43-88)269-273(266,267)268)161(263)197-100(48-58-270-12)135(237)185-75-124(226)190-106(64-89-72-184-94-35-21-20-33-92(89)94)146(248)195-101(49-59-271-13)141(243)204-111(69-126(229)230)151(253)198-103(133(173)235)63-87-31-18-17-19-32-87)213-143(245)98(39-28-55-183-166(178)179)192-147(249)107(65-90-73-180-80-187-90)201-153(255)115(77-219)210-157(259)119-41-30-57-217(119)163(265)113(71-128(233)234)207-145(247)105(62-82(5)6)200-149(251)109(67-122(172)224)203-140(242)99(46-47-120(170)222)193-144(246)104(61-81(3)4)199-148(250)108(66-121(171)223)202-138(240)96(36-23-25-52-168)196-158(260)129(83(7)8)212-160(262)131(85(10)16-2)214-155(257)117(79-221)208-142(244)102(50-60-272-14)194-137(239)95(37-26-53-181-164(174)175)189-123(225)74-186-136(238)114(76-218)209-156(258)118-40-29-56-216(118)162(264)86(11)188-134(236)93(169)34-22-24-51-167/h17-21,31-33,35,42-45,72-73,80-86,93,95-119,129-132,184,218-221H,15-16,22-30,34,36-41,46-71,74-79,167-169H2,1-14H3,(H2,170,222)(H2,171,223)(H2,172,224)(H2,173,235)(H,180,187)(H,185,237)(H,186,238)(H,188,236)(H,189,225)(H,190,226)(H,191,252)(H,192,249)(H,193,246)(H,194,239)(H,195,248)(H,196,260)(H,197,263)(H,198,253)(H,199,250)(H,200,251)(H,201,255)(H,202,240)(H,203,242)(H,204,243)(H,205,241)(H,206,256)(H,207,247)(H,208,244)(H,209,258)(H,210,259)(H,211,261)(H,212,262)(H,213,245)(H,214,257)(H,215,254)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H4,174,175,181)(H4,176,177,182)(H4,178,179,183)(H,266,267,268)", "smiles": "CCC(C)C(NC(=O)C(CCCNC(N)=N)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(CCCNC(N)=N)NC(=O)CNC(=O)C(CO)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(N)CCCCN)C(C)CC)C(C)C)C(=O)NC(CO)C(=O)NC(CC(O)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(O)=O)C(=O)NC(C(=O)NC(CCSC)C(=O)NCC(=O)NC(Cc4c[nH]c5ccccc45)C(=O)NC(CCSC)C(=O)NC(CC(O)=O)C(=O)NC(Cc6ccccc6)C(N)=O)c7ccc(O[S](O)(=O)=O)cc7"}, {"compound_id": 3217998, "pref_name": "BENZENESULFONIC ACID, 4-[4-[[4-[BIS(2-CYANOETHYL)AMINO]PHENYL]METHYLENE]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]-", "inchikey": "JWBWZXYYSAFVDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N5O4S/c1-17-22(23(29)28(26-17)20-8-10-21(11-9-20)33(30,31)32)16-18-4-6-19(7-5-18)27(14-2-12-24)15-3-13-25/h4-11,16H,2-3,14-15H2,1H3,(H,30,31,32)/b22-16+", "smiles": "CC1=NN(C(=O)/C/1=C/c1ccc(cc1)N(CCC#N)CCC#N)c1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3231313, "pref_name": "2,4,6-TRICHLORORESORCINOL", "inchikey": "NHOATJNESSAPCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H", "smiles": "Oc1c(Cl)c(O)c(Cl)cc1Cl"}, {"compound_id": 3218466, "pref_name": "[D\u2010ASP\u00b3]MC\u2010Y(OME)R", "inchikey": "OTKAUTRTWSXHHC-QRQIOJMRSA-N", "inchi": "InChI=1S/C52H72N10O14/c1-28(23-29(2)41(75-7)25-33-13-10-9-11-14-33)16-18-35-30(3)45(66)59-37(50(71)72)19-21-44(65)62(6)32(5)47(68)56-31(4)46(67)60-38(24-34-17-20-40(63)42(26-34)76-8)49(70)61-39(51(73)74)27-43(64)57-36(48(69)58-35)15-12-22-55-52(53)54/h9-11,13-14,16-18,20,23,26,29-31,35-39,41,63H,5,12,15,19,21-22,24-25,27H2,1-4,6-8H3,(H,56,68)(H,57,64)(H,58,69)(H,59,66)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b18-16+,28-23+/t29-,30-,31+,35-,36-,37+,38-,39+,41-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CC3=CC=C(O)C(OC)=C3)=O)=O)=O)=O"}, {"compound_id": 3123099, "pref_name": "NESUPARIB", "inchikey": "GRPXLKXGJAGYSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N6O/c24-13-17-4-6-21(26-14-17)29-10-8-28(9-11-29)15-16-3-5-18-20(12-16)27-23(30)19-2-1-7-25-22(18)19/h3-6,12,14,25H,1-2,7-11,15H2,(H,27,30)", "smiles": "N#Cc1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCN5)CC2)nc1"}, {"compound_id": 3210026, "pref_name": "(2E,4E)-DECA-2,4-DIENYL ISOVALERATE", "inchikey": "BFONWEJKMSLMCY-BNFZFUHLSA-N", "inchi": "InChI=1/C15H26O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h8-11,14H,4-7,12-13H2,1-3H3", "smiles": "O=C(OCC=CC=CCCCCC)CC(C)C"}, {"compound_id": 3232909, "pref_name": "3,5-DI-TERT-BUTYLBENZALDEHYDE", "inchikey": "BRUITYMDHWNCIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-10H,1-6H3", "smiles": "CC(C)(C)C1=CC(=CC(=C1)C=O)C(C)(C)C"}, {"compound_id": 3228174, "pref_name": "BENZENE, 1-CHLORO-3-(4-NITROPHENOXY)- (9CI)", "inchikey": "XEUAYIJJIQXNOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNO3/c13-9-2-1-3-12(8-9)17-11-6-4-10(5-7-11)14(15)16/h1-8H", "smiles": "[O-][N+](=O)C1=CC=C(OC2=CC(Cl)=CC=C2)C=C1"}, {"compound_id": 3218857, "pref_name": "POTASSIUM CHROMATE", "inchikey": "XMXNVYPJWBTAHN-UHFFFAOYSA-N", "inchi": "InChI=1S/Cr.2K.4O/q;2*+1;;;2*-1", "smiles": "[K+].[K+].[O-][Cr]([O-])(=O)=O"}, {"compound_id": 3256335, "pref_name": "N-TOSYL-L-ASPARTIC ACID", "inchikey": "SVCQSZKHLAERDL-VIFPVBQESA-N", "inchi": "InChI=1/C11H13NO6S/c1-7-2-4-8(5-3-7)19(17,18)12-9(11(15)16)6-10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16)", "smiles": "Cc1ccc(cc1)S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O"}, {"compound_id": 2319420, "pref_name": "LEVOBETAXOLOL", "inchikey": "NWIUTZDMDHAVTP-KRWDZBQOSA-N", "inchi": "InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1", "smiles": "CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1"}, {"compound_id": 3242549, "pref_name": "DIFETARSONE", "inchikey": "YQVALJGIKVYRNI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18As2N2O6/c19-15(20,21)11-1-5-13(6-2-11)17-9-10-18-14-7-3-12(4-8-14)16(22,23)24/h1-8,17-18H,9-10H2,(H2,19,20,21)(H2,22,23,24)", "smiles": "O[As](=O)(O)c1ccc(NCCNc2ccc(cc2)[As](=O)(O)O)cc1"}, {"compound_id": 3435195, "pref_name": "3-(BENZAMIDOMETHYL)-N-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "GWZJETDGXHJSAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22Cl2N6O3/c1-15-11-17(27)12-19(25(36)29-2)22(15)32-26(37)21-13-18(14-31-24(35)16-7-4-3-5-8-16)33-34(21)23-20(28)9-6-10-30-23/h3-13H,14H2,1-2H3,(H,29,36)(H,31,35)(H,32,37)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(CNC(=O)c3ccccc3)nn2c4ncccc4Cl"}, {"compound_id": 3223217, "pref_name": "3,3,4,4,5,5,6,6,6-NONAFLUOROHEXANOYL CHLORIDE", "inchikey": "OSYDIIQLLFZQKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2ClF9O/c7-2(17)1-3(8,9)4(10,11)5(12,13)6(14,15)16/h1H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(Cl)=O"}, {"compound_id": 3217254, "pref_name": "4-HYDROXY-VALSARTAN", "inchikey": "ICSQZMPILLPFKC-XLDIYJRPSA-N", "inchi": "InChI=1S/C24H29N5O4/c1-15(2)22(24(32)33)29(21(31)13-8-16(3)30)14-17-9-11-18(12-10-17)19-6-4-5-7-20(19)23-25-27-28-26-23/h4-7,9-12,15-16,22,30H,8,13-14H2,1-3H3,(H,32,33)(H,25,26,27,28)/t16?,22-/m0/s1", "smiles": "CC(C)[C@@H](C(=O)O)N(Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)CCC(C)O"}, {"compound_id": 3230777, "pref_name": "BENZ(A)ACRIDINE, 8,10-DIMETHYL-", "inchikey": "QJPFZQCEUDMYTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N/c1-12-9-13(2)19-15(10-12)11-17-16-6-4-3-5-14(16)7-8-18(17)20-19/h3-11H,1-2H3", "smiles": "Cc1cc2cc3c4ccccc4ccc3nc2c(C)c1"}, {"compound_id": 3430445, "pref_name": "2,6-DIMETHOXYQUINONE", "inchikey": "OLBNOBQOQZRLMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3", "smiles": "COC1=CC(=O)C=C(OC)C1=O"}, {"compound_id": 3460963, "pref_name": "3-(3-CHLOROPHENYL)-1-(5-METHYLFURAN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "IFTJEQDLNUTVJK-VOTSOKGWSA-N", "inchi": "InChI=1S/C14H11ClO2/c1-10-5-8-14(17-10)13(16)7-6-11-3-2-4-12(15)9-11/h2-9H,1H3/b7-6+", "smiles": "Cc1oc(cc1)C(=O)\\C=C\\c2cccc(Cl)c2"}, {"compound_id": 2127025, "pref_name": "INOSINE", "inchikey": "UGQMRVRMYYASKQ-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1", "smiles": "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"}, {"compound_id": 3239441, "pref_name": "1,4,7,10,13,16,19-HEPTAOXACYCLOHENICOSANE", "inchikey": "XKEHLMZHBXCJGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O7/c1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15-1/h1-14H2", "smiles": "O1CCOCCOCCOCCOCCOCCOCC1"}, {"compound_id": 3441110, "pref_name": "ESPROCARB", "inchikey": "BXEHUCNTIZGSOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3", "smiles": "CCN(C(C)C(C)C)C(=O)SCc1ccccc1"}, {"compound_id": 3434245, "pref_name": "2-(3,4-DIMETHOXYPHENYL)-5-(ETHYLSULFONYL)-1,3,4-OXADIAZOLE", "inchikey": "RJOBWIQNMYYXKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O5S/c1-4-20(15,16)12-14-13-11(19-12)8-5-6-9(17-2)10(7-8)18-3/h5-7H,4H2,1-3H3", "smiles": "CCS(=O)(=O)c1oc(nn1)c2ccc(OC)c(OC)c2"}, {"compound_id": 3241434, "pref_name": "ANABSINTHIN", "inchikey": "XDKZYFZYOVAAKJ-VXVJPEHISA-N", "inchi": "InChI=1S/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17+,19-,20-,21-,22-,23-,24-,27-,28-,29-,30-/m0/s1", "smiles": "C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C[C@]6([C@@]7([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](O6)(CC[C@@H]8[C@@H]7OC(=O)[C@H]8C)C)C)(C)O"}, {"compound_id": 2321480, "pref_name": "LEVONORDEFRIN", "inchikey": "GEFQWZLICWMTKF-CDUCUWFYSA-N", "inchi": "InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1", "smiles": "C[C@H](N)[C@H](O)c1ccc(O)c(O)c1"}, {"compound_id": 3459128, "pref_name": "1-(2,5-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "NMANELLSWUVZNL-XVNBXDOJSA-N", "inchi": "InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2cc(O)ccc2O)cc1"}, {"compound_id": 3446939, "pref_name": "1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-N-(4-(TRIFLUOROMETHYL)PHENOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "ZXBODOKZEGYJTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F6N3O3/c1-29-10-16(17(30)28-32-15-7-5-13(6-8-15)19(21,22)23)18(27-29)31-11-12-3-2-4-14(9-12)20(24,25)26/h2-10H,11H2,1H3,(H,28,30)", "smiles": "Cn1cc(C(=O)NOc2ccc(cc2)C(F)(F)F)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3452517, "pref_name": "3-(2-(BENZO[D]THIAZOL-2-YLTHIO)ACETAMIDO)-4-HYDROXYBENZOIC ACID", "inchikey": "REYUTKDRNSTSJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O4S2/c19-12-6-5-9(15(21)22)7-11(12)17-14(20)8-23-16-18-10-3-1-2-4-13(10)24-16/h1-7,19H,8H2,(H,17,20)(H,21,22)", "smiles": "OC(=O)c1ccc(O)c(NC(=O)CSc2nc3ccccc3s2)c1"}, {"compound_id": 3261498, "pref_name": "PRENYL MERCAPTAN", "inchikey": "GYDPOKGOQFTYGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3", "smiles": "CC(=CCS)C"}, {"compound_id": 3200096, "pref_name": "[(3R,8S,9S,10R,13S,14S,17R)-13-ETHYL-17-ETHYNYL-17-HYDROXY-11-METHYLIDENE-1,2,3,6,7,8,9,10,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL] HYDROGEN SULFATE", "inchikey": "SFLFQWSDLZNFPJ-JASYKLOUSA-N", "inchi": "InChI=1S/C22H30O5S/c1-4-21-13-14(3)20-17-9-7-16(27-28(24,25)26)12-15(17)6-8-18(20)19(21)10-11-22(21,23)5-2/h2,12,16-20,23H,3-4,6-11,13H2,1H3,(H,24,25,26)/t16-,17+,18+,19+,20-,21+,22+/m1/s1", "smiles": "CC[C@]12CC(=C)[C@@H]3[C@H]4CC[C@H](C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OS(=O)(=O)O"}, {"compound_id": 3455900, "pref_name": "(E)-N-METHOXY-2-(4-METHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "ZKISLEQSVBYFJM-IZZDOVSWSA-N", "inchi": "InChI=1S/C8H10N4O3/c1-5-4-15-12-7(5)10-8(13)6(3-9)11-14-2/h5H,4H2,1-2H3,(H,10,12,13)/b11-6+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOCC1C"}, {"compound_id": 2126439, "pref_name": "DEXANABINOL", "inchikey": "SSQJFGMEZBFMNV-PMACEKPBSA-N", "inchi": "InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1", "smiles": "CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21"}, {"compound_id": 3224829, "pref_name": "CYCLOHEXANOL, 4-METHYL-", "inchikey": "MQWCXKGKQLNYQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3/t6-,7-", "smiles": "CC1CCC(O)CC1"}, {"compound_id": 3243425, "pref_name": "3-(PHENYL(2-PHENYLETHYL)AMINO)PROPIONONITRILE", "inchikey": "ACCLIXSHFMDCLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c18-13-7-14-19(17-10-5-2-6-11-17)15-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12,14-15H2", "smiles": "N#CCCN(CCc1ccccc1)c1ccccc1"}, {"compound_id": 3201355, "pref_name": "PERBUFYLLINE", "inchikey": "RUELBIYEEYFIQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28FN5O3/c1-26-21-19(22(31)27(2)23(26)32)29(15-25-21)12-4-3-11-28-13-9-17(10-14-28)20(30)16-5-7-18(24)8-6-16/h5-8,15,17H,3-4,9-14H2,1-2H3", "smiles": "CN1C(=O)N(C)c2ncn(CCCCN3CCC(CC3)C(=O)c4ccc(F)cc4)c2C1=O"}, {"compound_id": 3251227, "pref_name": "N-DIDESMETHYLCLOMIPRAMINE", "inchikey": "LHDZEFLZJRLKPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2/c18-15-9-8-14-7-6-13-4-1-2-5-16(13)20(11-3-10-19)17(14)12-15/h1-2,4-5,8-9,12H,3,6-7,10-11,19H2", "smiles": "c1ccc2c(c1)CCc1ccc(cc1N2CCCN)Cl"}, {"compound_id": 3253215, "pref_name": "2-NITROPROPANE", "inchikey": "FGLBSLMDCBOPQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3", "smiles": "CC(C)[N+]([O-])=O"}, {"compound_id": 3236183, "pref_name": "TENOXICAM | TENOXIKAM", "inchikey": "LZNWYQJJBLGYLT-UHFFFAOYSA-N", "smiles": "CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O"}, {"compound_id": 2124918, "pref_name": "PEMETREXED DISODIUM", "inchikey": "NYDXNILOWQXUOF-GXKRWWSZSA-L", "inchi": "InChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/q;2*+1/p-2/t13-;;/m0../s1", "smiles": "Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+]"}, {"compound_id": 3246507, "pref_name": "CIS-4-[[2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHYLTHIO]ANILINE DIHYDROCHLORIDE", "inchikey": "MTFNUOQPDZTDND-UHFFFAOYSA-N", "inchi": "InChI=1/C20H19Cl2N3O2S.2ClH/c21-14-1-6-18(19(22)9-14)20(12-25-8-7-24-13-25)26-10-16(27-20)11-28-17-4-2-15(23)3-5-17;;/h1-9,13,16H,10-12,23H2;2*1H", "smiles": "Cl.Cl.ClC1=CC=C(C(Cl)=C1)C2(OCC(O2)CSC3=CC=C(N)C=C3)CN4C=NC=C4"}, {"compound_id": 3236623, "pref_name": "4-AMINO-4'-METHOXYSTILBENE", "inchikey": "FUKHOQPXEPBRFC-NSCUHMNNSA-N", "inchi": "InChI=1S/C15H15NO/c1-17-15-10-6-13(7-11-15)3-2-12-4-8-14(16)9-5-12/h2-11H,16H2,1H3/b3-2+", "smiles": "COc1ccc(cc1)C=Cc2ccc(N)cc2"}, {"compound_id": 3208084, "pref_name": "ETHYL 2-AMINO-3-PHENYLPROPANOATE", "inchikey": "CJGXMNONHNZEQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3", "smiles": "CCOC(=O)C(N)Cc1ccccc1"}, {"compound_id": 3208788, "pref_name": "2-(ISOPROPYLOXY)-1-METHYLETHYL ACETATE", "inchikey": "JQTIDYJFCNWJFO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O3/c1-6(2)10-5-7(3)11-8(4)9/h6-7H,5H2,1-4H3", "smiles": "O=C(OC(C)COC(C)C)C"}, {"compound_id": 2324275, "pref_name": "DOMPERIDONE", "inchikey": "FGXWKSZFVQUSTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)", "smiles": "O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1"}, {"compound_id": 3204233, "pref_name": "GUANIDINOPROPIONIC ACID", "inchikey": "KMXXSJLYVJEBHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)", "smiles": "NC(=NCCC(=O)O)N"}, {"compound_id": 3228752, "pref_name": "METHYL 3-OXOTETRADECANOATE", "inchikey": "DTBSXIIDKUOHEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O3/c1-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18-2/h3-13H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)CC(=O)OC"}, {"compound_id": 3441510, "pref_name": "2,5-DI(BENZYLAMINE)-P-BENZOQUINONE", "inchikey": "PWGGXCZVOQQDOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O2/c23-19-12-18(22-14-16-9-5-2-6-10-16)20(24)11-17(19)21-13-15-7-3-1-4-8-15/h1-12,21-22H,13-14H2", "smiles": "O=C1C=C(NCc2ccccc2)C(=O)C=C1NCc3ccccc3"}, {"compound_id": 3216328, "pref_name": "METHYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "LKTWGVXHYIBDGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2O4S/c1-17-18(15,16)10-4-2-3-8-7(10)5-6-9(13-12)11(8)14/h2-6H,1H3", "smiles": "COS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O"}, {"compound_id": 3259685, "pref_name": "2-ETHOXY-N4,N4-DIETHYL-P-PHENYLENEDIAMINE", "inchikey": "PYBSFPTVHNWRRC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20N2O/c1-4-14(5-2)10-7-8-11(13)12(9-10)15-6-3/h7-9H,4-6,13H2,1-3H3", "smiles": "O(C1=CC(=CC=C1N)N(CC)CC)CC"}, {"compound_id": 3247752, "pref_name": "6-HYDROXY-2-PHENYL-4-BENZOPYRONE", "inchikey": "GPZYYYGYCRFPBU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H", "smiles": "O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC=CC3"}, {"compound_id": 3442355, "pref_name": "SODIUM O-METHYL(2,4-DICHLOROPHENOXYACETOXY)(FURAN-2-YL)METHYLPHOSPHONATE ", "inchikey": "WVXGZFHJBBOPRF-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H13Cl2O7P.Na/c1-20-24(18,19)14(12-3-2-6-21-12)23-13(17)8-22-11-5-4-9(15)7-10(11)16;/h2-7,14H,8H2,1H3,(H,18,19);/q;+1/p-1", "smiles": "[Na+].COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c2occc2"}, {"compound_id": 3260920, "pref_name": "DIPHENHYDRAMINE N-GLUCURONIDE", "inchikey": "OAIGZXXQYIJBLR-UHFFFAOYSA-O", "inchi": "InChI=1S/C23H29NO7/c1-24(2,22-19(27)17(25)18(26)21(31-22)23(28)29)13-14-30-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-22,25-27H,13-14H2,1-2H3/p+1", "smiles": "C[N+](C)(CCOC(c1ccccc1)c1ccccc1)C1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3427915, "pref_name": "4-(8-FLUORO-7-METHOXY-4-OXO-3-TRIFLUOROMETHYL-4,5-DIHYDRO-4LAMBDA*4*-ISOTHIOCHROMENO[4,3-C]PYRAZOL-1-YL)-BENZENESULFONAMIDE", "inchikey": "FRIIUWRGBWUBIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F4N3O4S2/c1-29-14-6-9-8-30(26)16-15(12(9)7-13(14)19)25(24-17(16)18(20,21)22)10-2-4-11(5-3-10)31(23,27)28/h2-7H,8H2,1H3,(H2,23,27,28)", "smiles": "COc1cc2C[S+]([O-])c3c(c2cc1F)n(nc3C(F)(F)F)c4ccc(cc4)S(=O)(=O)N"}, {"compound_id": 3434838, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-1-METHOXY-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "GDFDTFIZEZPZCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2N3O3/c1-25-10-18(24,9-23-12-21-11-22-23)16-7-6-15(8-17(16)20)26-14-4-2-13(19)3-5-14/h2-8,11-12,24H,9-10H2,1H3", "smiles": "COCC(O)(Cn1cncn1)c2ccc(Oc3ccc(Cl)cc3)cc2Cl"}, {"compound_id": 3228595, "pref_name": "2-CHLORO(PERFLUORO-2-METHYLPENTANE)", "inchikey": "NTLNMNNHUJOUOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6ClF13/c7-1(4(12,13)14,5(15,16)17)2(8,9)3(10,11)6(18,19)20", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(Cl)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3241405, "pref_name": "5-ETHYL-3,4,5,6-TETRAMETHYLCYCLOHEXEN-2-ONE", "inchikey": "PZGAZDYGGFIIGE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O/c1-6-12(5)8(2)7-11(13)9(3)10(12)4/h7,9-10H,6H2,1-5H3", "smiles": "O=C1C=C(C)C(C)(CC)C(C)C1C"}, {"compound_id": 3257204, "pref_name": "DIMETHYL ETHYLMALONATE", "inchikey": "XGRMVENQJLQMLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-4-5(6(8)10-2)7(9)11-3/h5H,4H2,1-3H3", "smiles": "CCC(C(=O)OC)C(=O)OC"}, {"compound_id": 3211915, "pref_name": "PHENYLARSONIC ACID", "inchikey": "LVKZSFMYNWRPJX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)", "smiles": "O[As](=O)(O)c1ccccc1"}, {"compound_id": 3456539, "pref_name": "ETHYL 1-BUTYL-5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "UMTBCJIQTVBNEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N6O7S/c1-5-7-8-23-14(11(10-18-23)15(24)30-6-2)31(26,27)22-17(25)21-16-19-12(28-3)9-13(20-16)29-4/h9-10H,5-8H2,1-4H3,(H2,19,20,21,22,25)", "smiles": "CCCCn1ncc(C(=O)OCC)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3450558, "pref_name": "METHYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLPENT-4-ENOATE", "inchikey": "MKUUESGPQZQMQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N4O5S/c1-6-17(7-2)14(20)18-9-15-13(16-18)24(21,22)11(8-10(3)4)12(19)23-5/h9,11H,3,6-8H2,1-2,4-5H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(CC(=C)C)C(=O)OC"}, {"compound_id": 3229325, "pref_name": "(\u00b1)-2-AMINO-4,4,4-TRIFLUORO-3-(TRIFLUOROMETHYL)BUTYRIC ACID", "inchikey": "KRNSHCKTGFAMPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5F6NO2/c6-4(7,8)2(5(9,10)11)1(12)3(13)14/h1-2H,12H2,(H,13,14)", "smiles": "O=C(O)C(N)C(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3226418, "pref_name": "2-BROMOBENZALDOXIME", "inchikey": "XVQVZTSWQPYLPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO/c8-7-4-2-1-3-6(7)5-9-10/h1-4H,5H2", "smiles": "ON=C/c1ccccc1Br"}, {"compound_id": 3244220, "pref_name": "BENZENESULFONYL CHLORIDE, 4-[(1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRACENYL)OXY]-", "inchikey": "XKXXASMSIPLSHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12ClNO6S/c21-29(26,27)11-7-5-10(6-8-11)28-15-9-14(23)16-17(18(15)22)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2", "smiles": "Nc1c(Oc2ccc(cc2)S(=O)(=O)Cl)cc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3210407, "pref_name": "1,3-BENZODIOXOLE, 4,7-DIMETHOXY-5-(2-PROPENYL)-", "inchikey": "QQRSPHJOOXUALR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3", "smiles": "COc1cc(CC=C)c(OC)c2c1OCO2"}, {"compound_id": 3441715, "pref_name": "(1R,3S,5S,5AS,7S,9R,9AS,9BR)-1,3-DIMETHOXY-7,9A-DIMETHYL-6-METHYLENE-1,3,5,5A,6,7,8,9,9A,9B-DECAHYDRONAPHTHO[2,1-C]FURAN-5,9-DIOL", "inchikey": "KFRZYNUEUBAILG-UQHHHJTPSA-N", "inchi": "InChI=1S/C17H26O5/c1-8-6-12(19)17(3)13(9(8)2)11(18)7-10-14(17)16(21-5)22-15(10)20-4/h7-8,11-16,18-19H,2,6H2,1,3-5H3/t8-,11-,12+,13+,14+,15-,16+,17-/m0/s1", "smiles": "CO[C@@H]1O[C@H](OC)C2=C[C@H](O)[C@H]3C(=C)[C@@H](C)C[C@@H](O)[C@]3(C)[C@@H]12"}, {"compound_id": 3198752, "pref_name": "1-(3,5-DICHLOROPHENYL)PIPERAZINE", "inchikey": "LISGMSBYRAXPJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Cl2N2/c11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14/h5-7,13H,1-4H2", "smiles": "Clc1cc(cc(Cl)c1)N1CCNCC1"}, {"compound_id": 3451655, "pref_name": "8-AMINO-4-METHYL-4,5-DIHYDRO-1H-BENZO[B][1,4]DIAZEPIN-2(3H)-ONE", "inchikey": "ZUJFJRKGNNHMRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O/c1-6-4-10(14)13-9-5-7(11)2-3-8(9)12-6/h2-3,5-6,12H,4,11H2,1H3,(H,13,14)", "smiles": "CC1CC(=O)Nc2cc(N)ccc2N1"}, {"compound_id": 3454746, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((2-(4-METHOXYPHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "YZJSXWUBFHATIR-XMHGGMMESA-N", "inchi": "InChI=1S/C24H22F3N3O5/c1-32-14-19(22(31)34-3)18-7-5-4-6-15(18)13-35-21-12-20(24(25,26)27)29-23(30-21)28-16-8-10-17(33-2)11-9-16/h4-12,14H,13H2,1-3H3,(H,28,29,30)/b19-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3ccc(OC)cc3)n2)C(F)(F)F"}, {"compound_id": 3455145, "pref_name": "N-(4-(2-CHLORO-1,1,2-TRIFLUOROETHYLTHIO)-2,5-DIMETHYLPHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "VXBBMNJAOLLIKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClF5N2O2S/c1-8-7-13(29-18(23,24)16(19)22)9(2)6-12(8)25-17(28)26-15(27)14-10(20)4-3-5-11(14)21/h3-7,16H,1-2H3,(H2,25,26,27,28)", "smiles": "Cc1cc(SC(F)(F)C(F)Cl)c(C)cc1NC(=O)NC(=O)c2c(F)cccc2F"}, {"compound_id": 3441941, "pref_name": "N'-TERT-BUTYL-N-(3,4-DIMETHYLPHENOXYTHIO)-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "FRHRWKLUGGGAKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H36N2O3S/c1-9-24-11-13-25(14-12-24)28(33)31(30(6,7)8)32(29(34)26-17-20(2)16-21(3)18-26)36-35-27-15-10-22(4)23(5)19-27/h10-19H,9H2,1-8H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2ccc(C)c(C)c2)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3253397, "pref_name": "ANTHRANILALDEHYDE PHENYLHYDRAZONE", "inchikey": "LCPNCBSCOIMOBC-XNTDXEJSSA-N", "inchi": "InChI=1/C13H13N3/c14-13-9-5-4-6-11(13)10-15-16-12-7-2-1-3-8-12/h1-10,16H,14H2", "smiles": 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"YINCMLNASBORJF-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H14O/c12-10-3-1-2-9-7-4-5-8(6-7)11(9)10/h4-5,7-9,11H,1-3,6H2/t7-,8+,9+,11+/m1/s1", "smiles": "O=C1CCCC2C3CC(C=C3)C12"}, {"compound_id": 3451890, "pref_name": "DECYLOXYMETHYL-4-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "ZCIQQYDXGOVONE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O2.ClH/c1-2-3-4-5-6-7-8-9-14-21-16-19-12-10-17(11-13-19)15-18-20;/h10-13,15H,2-9,14,16H2,1H3;1H", "smiles": "[Cl-].CCCCCCCCCCOC[n+]1ccc(\\C=N\\O)cc1"}, {"compound_id": 3262211, "pref_name": "2-((3-(DIMETHYLAMINO)PROPYL)METHYLAMINO)ETHANOL", "inchikey": "KPRGCHOFIFFEST-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2O/c1-9(2)5-4-6-10(3)7-8-11/h11H,4-8H2,1-3H3", "smiles": "CN(C)CCCN(C)CCO"}, {"compound_id": 3230480, "pref_name": "BROMOXYNIL BUTYRATE", "inchikey": "PGMZYNZXIYOOHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Br2NO2/c1-2-3-10(15)16-11-8(12)4-7(6-14)5-9(11)13/h4-5H,2-3H2,1H3", "smiles": "CCCC(=O)Oc1c(Br)cc(cc1Br)C#N"}, {"compound_id": 2321066, "pref_name": "TANZISERTIB", "inchikey": "IBGLGMOPHJQDJB-IHRRRGAJSA-N", "inchi": "InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1", "smiles": "O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1"}, {"compound_id": 3260320, "pref_name": "TYRPHOSTIN B42, 3-O-GLUCURONIDE", "inchikey": "GYLASZALTGFHAR-DLYXBSSTSA-N", "inchi": "InChI=1S/C23H22N2O9/c24-10-14(21(30)25-11-12-4-2-1-3-5-12)8-13-6-7-15(26)16(9-13)33-23-19(29)17(27)18(28)20(34-23)22(31)32/h1-9,17-20,23,26-29H,11H2,(H,25,30)(H,31,32)/b14-8+/t17-,18-,19+,20-,23+/m0/s1", "smiles": "c1ccc(cc1)CN=C(/C(=C/c1ccc(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)/C#N)O"}, {"compound_id": 3457089, "pref_name": "2-(4-CHLOROPHENYL)-2-CYANO-5-(N,N-DIMETHYLCARBAMOYL)OXY-1,3-DITHIANE", "inchikey": "NGYGVTNBVOIPHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN2O2S2/c1-16-12(17)18-11-6-19-13(8-15,20-7-11)9-2-4-10(14)5-3-9/h2-5,11H,6-7H2,1H3,(H,16,17)", "smiles": "CNC(=O)OC1CSC(SC1)(C#N)c2ccc(Cl)cc2"}, {"compound_id": 3446083, "pref_name": "1-ETHYL-6-FLUORO-3-(5-(4-NITROPHENYL)-1,3,4-OXADIAZOL-2-YL)-7-(PIPERAZIN-1-YL)QUINOLIN-4(1H)-ONE", "inchikey": "AQYDEKNTCMJKPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21FN6O4/c1-2-28-13-17(23-27-26-22(34-23)14-3-5-15(6-4-14)30(32)33)21(31)16-11-18(24)20(12-19(16)28)29-9-7-25-8-10-29/h3-6,11-13,25H,2,7-10H2,1H3", "smiles": "CCN1C=C(C(=O)c2cc(F)c(cc12)N3CCNCC3)c4oc(nn4)c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3244070, "pref_name": "BENZONITRILE, 4-(ACETYLOXY)-", "inchikey": "CJGXWABHYYJNJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-5H,1H3", "smiles": "CC(=O)Oc1ccc(cc1)C#N"}, {"compound_id": 3195929, "pref_name": "METOBENZURON", "inchikey": "BXKKQFGRMSOANI-UHFFFAOYNA-N", "inchi": "InChI=1S/C22H28N2O5/c1-21(2)14-22(3,26-5)29-19-13-17(11-12-18(19)21)28-16-9-7-15(8-10-16)23-20(25)24(4)27-6/h7-13H,14H2,1-6H3,(H,23,25)/t22-/m0/s1", "smiles": "CON(C)C(=O)Nc1ccc(Oc2ccc3c(OC(C)(CC3(C)C)OC)c2)cc1"}, {"compound_id": 3437953, "pref_name": "(Z)-3-(4-HYDROXY-3-METHOXYBENZYLIDENE)-2-(4-HYDROXY-3-METHOXYPHENYL)CHROMAN-4-ONE", "inchikey": "GDOCRVSFZQGUEL-GZTJUZNOSA-N", "inchi": "InChI=1S/C24H20O6/c1-28-21-12-14(7-9-18(21)25)11-17-23(27)16-5-3-4-6-20(16)30-24(17)15-8-10-19(26)22(13-15)29-2/h3-13,24-26H,1-2H3/b17-11+", "smiles": "COc1cc(\\C=C/2\\C(Oc3ccccc3C2=O)c4ccc(O)c(OC)c4)ccc1O"}, {"compound_id": 3438254, "pref_name": "3,5-BIS(4-METHOXYPHENYL)-1-PHENYL-4,5-DIHYDRO-1HPYRAZOLE", "inchikey": "GMHBQKAVVHKCSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O2/c1-26-20-12-8-17(9-13-20)22-16-23(18-10-14-21(27-2)15-11-18)25(24-22)19-6-4-3-5-7-19/h3-15,23H,16H2,1-2H3", "smiles": "COc1ccc(cc1)C2CC(=NN2c3ccccc3)c4ccc(OC)cc4"}, {"compound_id": 3430611, "pref_name": "4-(4'-METHYLPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID", "inchikey": "SEXKJTFKSCOVHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O2/c1-13-7-9-14(10-8-13)23-18-16-12-22-24(15-5-3-2-4-6-15)19(16)21-11-17(18)20(25)26/h2-12H,1H3,(H,21,23)(H,25,26)", "smiles": "Cc1ccc(Nc2c(cnc3c2cnn3c4ccccc4)C(=O)O)cc1"}, {"compound_id": 3255902, "pref_name": "DIHYDROQINGHAOSU (DQHS)", "inchikey": "BJDCWCLMFKKGEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3", "smiles": "CC1CCC2C(C)C(O)OC3C42C1CCC(C)(O3)OO4"}, {"compound_id": 3444473, "pref_name": "4-(3-(5-(N-(4-ISOPROPYLPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "YPOVDWRRXZVWEW-LDADJPATSA-N", "inchi": "InChI=1S/C32H30N2O7S/c1-20(2)24-13-15-25(16-14-24)34-42(38,39)31-10-6-7-26-27(31)8-5-9-28(26)33-32(37)18-12-23-11-17-29(40-21(3)35)30(19-23)41-22(4)36/h5-20,34H,1-4H3,(H,33,37)/b18-12+", "smiles": "CC(C)c1ccc(NS(=O)(=O)c2cccc3c(NC(=O)\\C=C\\c4ccc(OC(=O)C)c(OC(=O)C)c4)cccc23)cc1"}, {"compound_id": 3442504, "pref_name": "ETHYL 3-(10-(3-ETHOXY-1-((3AR,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)DECYLAMINO)-3-((3AS,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "FNEQVLTTXCIVKY-UQNBKWJZSA-N", "inchi": "InChI=1S/C36H64N2O12/c1-9-43-25(39)21-23(27-29(41-7)31-33(45-27)49-35(3,4)47-31)37-19-17-15-13-11-12-14-16-18-20-38-24(22-26(40)44-10-2)28-30(42-8)32-34(46-28)50-36(5,6)48-32/h23-24,27-34,37-38H,9-22H2,1-8H3/t23?,24?,27-,28+,29+,30-,31-,32+,33-,34+", "smiles": "CCOC(=O)CC(NCCCCCCCCCCNC(CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC"}, {"compound_id": 3255328, "pref_name": "C13 ALCOHOL, 6 EO, 1 PO", "inchikey": "NJDPKUJBKJZMJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O8/c1-3-4-5-6-7-8-9-10-11-12-13-15-35-27-28(2)36-26-25-34-24-23-33-22-21-32-20-19-31-18-17-30-16-14-29/h28-29H,3-27H2,1-2H3", "smiles": "CCCCCCCCCCCCCOCC(OCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 2124946, "pref_name": "PERAMPANEL", "inchikey": "PRMWGUBFXWROHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H", "smiles": "N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O"}, {"compound_id": 3201659, "pref_name": "PYRIDAFOL", "inchikey": "ZUSHSDOEVHPTCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClN2O/c11-9-6-8(14)10(13-12-9)7-4-2-1-3-5-7/h1-6H,(H,12,14)", "smiles": "Clc1cc(=O)c(n[nH]1)-c1ccccc1"}, {"compound_id": 3453068, "pref_name": "1-(4-ACETYLPHENYL)-4-(3-HYDROXYBENZYLIDENE)-2-METHYL-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "YIXXLDXTOGUUIQ-WOJGMQOQSA-N", "inchi": "InChI=1S/C19H16N2O3/c1-12(22)15-6-8-16(9-7-15)21-13(2)20-18(19(21)24)11-14-4-3-5-17(23)10-14/h3-11,23H,1-2H3/b18-11+", "smiles": "CC(=O)c1ccc(cc1)N2C(=N\\C(=C\\c3cccc(O)c3)\\C2=O)C"}, {"compound_id": 3456790, "pref_name": "5-(4-FLUORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "DZEILHSGEDSIPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11FNO2PS/c1-12-14(15)11-6-9(13-14)7-2-4-8(10)5-3-7/h2-5,9H,6H2,1H3,(H,11,15)", "smiles": "COP1(=S)NCC(O1)c2ccc(F)cc2"}, {"compound_id": 3447183, "pref_name": "2-METHYL-4-(2-METHYLBENZYLAMINO)-6-TRIFLUOROMETHYL-1,3,5-TRIAZINE", "inchikey": "BVDCMYKBKRBZON-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13F3N4/c1-8-5-3-4-6-10(8)7-17-12-19-9(2)18-11(20-12)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18,19,20)", "smiles": "Cc1ccccc1CNc2nc(C)nc(n2)C(F)(F)F"}, {"compound_id": 3239307, "pref_name": "5-(BROMOMETHYL)-1,3,4-TRIPHENYL-1H-PYRAZOLE", "inchikey": "NWRQVEZZBZNXIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17BrN2/c23-16-20-21(17-10-4-1-5-11-17)22(18-12-6-2-7-13-18)24-25(20)19-14-8-3-9-15-19/h1-15H,16H2", "smiles": "BrCc1c(c(nn1c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3258415, "pref_name": "DIUNDECYLBENZENE", "inchikey": "DZUCNDRXUNGSMM-UHFFFAOYSA-N", "inchi": "InChI=1/C28H50/c1-3-5-7-9-11-13-15-17-19-23-27-25-21-22-26-28(27)24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24H2,1-2H3", "smiles": "C=1C=CC(=C(C1)CCCCCCCCCCC)CCCCCCCCCCC"}, {"compound_id": 3445237, "pref_name": "1-(4-CYNO)PHENOXY-3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PIPERIDIN-1-YL)PROPAN-2-OL", "inchikey": "PMWIXVLWHFXWFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23F3N2O3/c23-22(24,25)17-3-7-20(8-4-17)30-21-9-11-27(12-10-21)14-18(28)15-29-19-5-1-16(13-26)2-6-19/h1-8,18,21,28H,9-12,14-15H2", "smiles": "OC(COc1ccc(cc1)C#N)CN2CCC(CC2)Oc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3251111, "pref_name": "2-METHYL-1,4-PHENYLENE BIS(4-HYDROXYBENZOATE)", "inchikey": "GXRSWJXJKSUYHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16O6/c1-13-12-18(26-20(24)14-2-6-16(22)7-3-14)10-11-19(13)27-21(25)15-4-8-17(23)9-5-15/h2-12,22-23H,1H3", "smiles": "Cc1cc(OC(=O)c2ccc(O)cc2)ccc1OC(=O)c1ccc(O)cc1"}, {"compound_id": 3443611, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID[4-(3-CHLOROPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "JJXJVDXUBYKHQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20Cl2N4O5S/c28-16-3-1-4-18(13-16)32-39(37,38)19-8-6-17(7-9-19)31-27(36)22-15-33(11-12-34)25-20-5-2-10-30-24(20)23(29)14-21(25)26(22)35/h1-10,13-15,32,34H,11-12H2,(H,31,36)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3cccc(Cl)c3)C(=O)c4cc(Cl)c5ncccc5c14"}, {"compound_id": 3248504, "pref_name": "DL-TRYPTOPHAN", "inchikey": "QIVBCDIJIAJPQS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)", "smiles": "NC(Cc1c[nH]c2ccccc12)C(=O)O"}, {"compound_id": 3204513, "pref_name": "2-NAPHTHYL N-BENZOYL-3-PHENYL-DL-ALANINATE", "inchikey": "NPPKNSHRAVHLHD-DEOSSOPVSA-N", "inchi": "InChI=1/C26H21NO3/c28-25(21-12-5-2-6-13-21)27-24(17-19-9-3-1-4-10-19)26(29)30-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24H,17H2,(H,27,28)", "smiles": "O=C(OC=1C=CC=2C=CC=CC2C1)C(NC(=O)C=3C=CC=CC3)CC=4C=CC=CC4"}, {"compound_id": 3215461, "pref_name": "ETHYL 4-CHLORO-3-[[1-[[(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]BENZOATE", "inchikey": "CQPRNMLECRNDCD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18ClN5O5/c1-3-31-19(29)11-4-6-13(21)15(8-11)25-26-17(10(2)27)18(28)22-12-5-7-14-16(9-12)24-20(30)23-14/h4-9,17H,3H2,1-2H3,(H,22,28)(H2,23,24,30)", "smiles": "O=C(OCC)C1=CC=C(Cl)C(N=NC(C(=O)NC2=CC=C3NC(=O)NC3=C2)C(=O)C)=C1"}, {"compound_id": 3229634, "pref_name": "N-PHENYL-1-NAPHTHYLAMINE", "inchikey": "XQVWYOYUZDUNRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H", "smiles": "C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32"}, {"compound_id": 3441120, "pref_name": "9-METHYL-4-TRIFLUOROMETHOXY-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "MKQYWWUCFRRBTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11F3N4O2/c1-12-5-9(19-11(20-12)18-6-17)8-4-7(21-13(14,15)16)2-3-10(8)22-12/h2-4,9H,5H2,1H3,(H2,18,19,20)", "smiles": "CC12CC(N\\C(=N\\C#N)\\N1)c3cc(OC(F)(F)F)ccc3O2"}, {"compound_id": 3460433, "pref_name": "3-(4-(DIBENZYLAMINO)PHENYL)-1-(FURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "WJENFLWRGMOUPZ-OBGWFSINSA-N", "inchi": "InChI=1S/C27H23NO2/c29-26(27-12-7-19-30-27)18-15-22-13-16-25(17-14-22)28(20-23-8-3-1-4-9-23)21-24-10-5-2-6-11-24/h1-19H,20-21H2/b18-15+", "smiles": "O=C(\\C=C\\c1ccc(cc1)N(Cc2ccccc2)Cc3ccccc3)c4occc4"}, {"compound_id": 3193376, "pref_name": "2-NAPHTHALENESULFONIC ACID, 1-AMINO-4-BROMO-", "inchikey": "ICJBHRVOMUBBCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrNO3S/c11-8-5-9(16(13,14)15)10(12)7-4-2-1-3-6(7)8/h1-5H,12H2,(H,13,14,15)", "smiles": "Nc1c2ccccc2c(Br)cc1S(=O)(=O)O"}, {"compound_id": 3247468, "pref_name": "[1R-(1A,4A\u00df,4BA,10AA)]-[1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-7-ISOPROPYL-1,4A-DIMETHYL-1-PHENANTHRYL]METHYL METHACRYLATE", "inchikey": "YNDOAFUHKLIVLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H36O2/c1-16(2)18-8-10-20-19(14-18)9-11-21-23(5,12-7-13-24(20,21)6)15-26-22(25)17(3)4/h9,14,16,20-21H,3,7-8,10-13,15H2,1-2,4-6H3", "smiles": "CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C2CC1)COC(=O)C(C)=C"}, {"compound_id": 3216038, "pref_name": "STYRENATED PHENOL", "inchikey": "GZGSEMRMKBBQGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O/c1-3-8-5-6-10(11)9(4-2)7-8/h3-7,11H,1-2H2", "smiles": "Oc1ccc(C=C)cc1C=C"}, {"compound_id": 3208275, "pref_name": "2,2',2''-NITRILOTRIS[N-(2-HYDROXYETHYL)ACETAMIDE]", "inchikey": "BCHUJYSTAWRRKO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24N4O6/c17-4-1-13-10(20)7-16(8-11(21)14-2-5-18)9-12(22)15-3-6-19/h17-19H,1-9H2,(H,13,20)(H,14,21)(H,15,22)", "smiles": "O=C(NCCO)CN(CC(=O)NCCO)CC(=O)NCCO"}, {"compound_id": 3213316, "pref_name": "DICHLORO(DIETHYL)SILANE", "inchikey": "BYLOHCRAPOSXLY-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10Cl2Si/c1-3-7(5,6)4-2/h3-4H2,1-2H3", "smiles": "Cl[Si](Cl)(CC)CC"}, {"compound_id": 3217578, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 17 EO", "inchikey": "CKHUWTSTURFSKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H96O19/c1-3-4-5-6-7-8-9-10-11-12-14-51-16-18-53-20-22-55-24-26-57-28-30-59-32-34-61-36-38-63-40-42-65-44-46-67-47-45-66-43-41-64-39-37-62-35-33-60-31-29-58-27-25-56-23-21-54-19-17-52-15-13-48(49)50-2/h3-47H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3217851, "pref_name": "3,7-DIMETHYLOCTA-1,4,6-TRIEN-3-OL", "inchikey": "RARYKHDLXILLFY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-8,11H,1H2,2-4H3", "smiles": "OC(C=C)(C=CC=C(C)C)C"}, {"compound_id": 3441192, "pref_name": "N-TERT-BUTYL-N'-ETHOXYSULFANYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYL-BENZOHYDRAZIDE", "inchikey": "OZXSLNDCZPKMSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N2O3S/c1-8-19-10-12-20(13-11-19)23(28)26(30-29-9-2)25(24(5,6)7)22(27)21-15-17(3)14-18(4)16-21/h10-16H,8-9H2,1-7H3", "smiles": "CCOSN(N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)c2ccc(CC)cc2"}, {"compound_id": 3444287, "pref_name": "2-OXO-2-(3-(THIOPHEN-2-YL)-5-P-TOLYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHYL THIOMORPHOLINE-4-CARBODITHIOATE", "inchikey": "YZUPZAJQAHAPDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3OS4/c1-15-4-6-16(7-5-15)18-13-17(19-3-2-10-28-19)22-24(18)20(25)14-29-21(26)23-8-11-27-12-9-23/h2-7,10,18H,8-9,11-14H2,1H3", "smiles": "Cc1ccc(cc1)C2CC(=NN2C(=O)CSC(=S)N3CCSCC3)c4cccs4"}, {"compound_id": 3439686, "pref_name": "FURAN-2-YLMETHYLENE-[2-(2-METHYL-5-NITRO-IMIDAZOL-1-YL)-ETHYL]-AMINE", "inchikey": "GRWZRLBQQXGZQJ-KPKJPENVSA-N", "inchi": "InChI=1S/C11H12N4O3/c1-9-13-8-11(15(16)17)14(9)5-4-12-7-10-3-2-6-18-10/h2-3,6-8H,4-5H2,1H3/b12-7+", "smiles": "Cc1ncc([N+](=O)[O-])n1CC\\N=C\\c2occc2"}, {"compound_id": 2123742, "pref_name": "DONEPEZIL HYDROCHLORIDE", "inchikey": "XWAIAVWHZJNZQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H", "smiles": "COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl"}, {"compound_id": 3217583, "pref_name": "PRECOCENE I", "inchikey": "CPTJXGLQLVPIGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3", "smiles": "COc1cc2c(cc1)C=CC(C)(C)O2"}, {"compound_id": 3214376, "pref_name": "DINONYL MALEATE", "inchikey": "PQJYOOFQDXGDDS-ZCXUNETKSA-N", "inchi": "InChI=1/C22H40O4/c1-3-5-7-9-11-13-15-19-25-21(23)17-18-22(24)26-20-16-14-12-10-8-6-4-2/h17-18H,3-16,19-20H2,1-2H3", "smiles": "O=C(OCCCCCCCCC)C=CC(=O)OCCCCCCCCC"}, {"compound_id": 3225056, "pref_name": "PERFLUORO-2-METHYL-3-PENTANONE", "inchikey": "RMLFHPWPTXWZNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18", "smiles": "FC(F)(F)C(F)(F)C(=O)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3207791, "pref_name": "2,2',4,4',5,6'-HEXACHLOROBIPHENYL", "inchikey": "QXZHEJWDLVUFFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-5-1-10(17)12(11(18)2-5)6-3-8(15)9(16)4-7(6)14/h1-4H", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1"}, {"compound_id": 3254719, "pref_name": "1-(BROMOMETHYL)-3,5-BIS(TRIFLUOROMETHYL)BENZENE", "inchikey": "ATLQGZVLWOURFU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H5BrF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2", "smiles": "FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)CBr"}, {"compound_id": 3223811, "pref_name": "4'-CYANO-2 , 3 , 4 , 5-TETRACHLOROBIPHENYL", "inchikey": "LFQNZUJEPGYSSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5Cl4N/c14-10-5-9(11(15)13(17)12(10)16)8-3-1-7(6-18)2-4-8/h1-5H", "smiles": "Clc1cc(c(Cl)c(Cl)c1Cl)c2ccc(cc2)C#N"}, {"compound_id": 3243063, "pref_name": "L-PROLINE, 1-ACETYL-4-HYDROXY-, CIS-", "inchikey": "BAPRUDZDYCKSOQ-WDSKDSINSA-N", "inchi": "InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6-/m0/s1", "smiles": "CC(=O)N1C[C@@H](O)C[C@H]1C(O)=O"}, {"compound_id": 3455887, "pref_name": "(E)-2-((5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)(METHOXYMETHYL)AMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "RUYVKYMJTJEDQO-MDWZMJQESA-N", "inchi": "InChI=1S/C11H16N4O4/c1-11(2)5-9(14-19-11)15(7-17-3)10(16)8(6-12)13-18-4/h5,7H2,1-4H3/b13-8+", "smiles": "COCN(C(=O)\\C(=N\\OC)\\C#N)C1=NOC(C)(C)C1"}, {"compound_id": 3259016, "pref_name": "METHANONE, [4-(DECYLOXY)-2-HYDROXYPHENYL]PHENYL-", "inchikey": "JQSSXIRDGUMPNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30O3/c1-2-3-4-5-6-7-8-12-17-26-20-15-16-21(22(24)18-20)23(25)19-13-10-9-11-14-19/h9-11,13-16,18,24H,2-8,12,17H2,1H3", "smiles": "CCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1"}, {"compound_id": 3243476, "pref_name": "1,4-BENZODIOXAN-6-YLAMINE", "inchikey": "BZKOZYWGZKRTIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4,9H2", "smiles": "Nc1cc2c(OCCO2)cc1"}, {"compound_id": 3438012, "pref_name": "4-(2,4-DIFLUOROPHENYL)-2-(3-METHYLBENZYLTHIO)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "VIMHMVNZQQYGCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13F2N3OS/c1-11-3-2-4-12(7-11)10-26-19-23-17(15(9-22)18(25)24-19)14-6-5-13(20)8-16(14)21/h2-8H,10H2,1H3,(H,23,24,25)", "smiles": "Cc1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3ccc(F)cc3F)c1"}, {"compound_id": 3199806, "pref_name": "2-(OCTYLOXY)BENZOYL CHLORIDE", "inchikey": "WCJLKAOWUBVWSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClO2/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3", "smiles": "CCCCCCCCOc1ccccc1C(Cl)=O"}, {"compound_id": 3444952, "pref_name": "4-((2-NITROBENZYLIDINEAMINO-2-YL)METHYLENEAMINO)-1,2-DIHYDRO-2,3-DIMETHYL-1-PHENYLPYRAZOL-5-ONE", "inchikey": "UYEAZBSMOCQYIQ-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H16N4O3/c1-13-17(19-12-14-8-6-7-11-16(14)22(24)25)18(23)21(20(13)2)15-9-4-3-5-10-15/h3-12H,1-2H3/b19-12+", "smiles": "CN1N(C(=O)C(=C1C)\\N=C\\c2ccccc2[N+](=O)[O-])c3ccccc3"}, {"compound_id": 3460523, "pref_name": "N-(4-TRIFLUOROPHENYL)-2-[(2-OXO-3-(4-METHYLPHENYL)-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]-ACETAMIDE", "inchikey": "MUXURPYTWIAPCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18F3N5O2S/c1-15-6-8-16(9-7-15)22-24(36)32-23-19-4-2-3-5-20(19)31-25(34(23)33-22)37-14-21(35)30-18-12-10-17(11-13-18)26(27,28)29/h2-13H,14H2,1H3,(H,30,35)", "smiles": "Cc1ccc(cc1)C2=NN3C(=Nc4ccccc4C3=NC2=O)SCC(=O)Nc5ccc(cc5)C(F)(F)F"}, {"compound_id": 3259773, "pref_name": "4-CYCLOHEXYLCYCLOHEXANONE", "inchikey": "JLYNSPSTPQAEAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h10-11H,1-9H2", "smiles": "O=C1CCC(CC1)C1CCCCC1"}, {"compound_id": 3439022, "pref_name": "3-(4-NITRO-PHENYLCARBAMOYL)-1-[(-P-TOLYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "LWLGKGRUCYNHSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N4O4.ClH/c1-15-4-6-17(7-5-15)22-20(26)14-24-12-2-3-16(13-24)21(27)23-18-8-10-19(11-9-18)25(28)29;/h2-13H,14H2,1H3,(H-,22,23,26,27);1H", "smiles": "[Cl-].Cc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccc(cc3)[N+](=O)[O-])cc1"}, {"compound_id": 3246360, "pref_name": "3-CHLORO-2-CHLOROMETHYL-1-PROPENE", "inchikey": "XJFZOSUFGSANIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl2/c1-4(2-5)3-6/h1-3H2", "smiles": "ClCC(=C)CCl"}, {"compound_id": 3198432, "pref_name": "MANGANESE, 3-HYDROXY-4-[(1-SULFO-2-NAPHTHALENYL)AZO]-2-NAPHTHALENECARBOXYLIC ACID COMPLEX", "inchikey": "PWUSHZPXYOALFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N2O6S/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29/h1-11,24H,(H,25,26)(H,27,28,29)", "smiles": "[H+].[Mn++].[O-]C(=O)c1cc2ccccc2c(N=Nc3ccc4ccccc4c3[S]([O-])(=O)=O)c1[O-];[Ca++].OC1=C(C=C2C=CC=CC2=C1N=NC1=CC=C2C=CC=CC2=C1S([O-])(=O)=O)C([O-])=O"}, {"compound_id": 3453074, "pref_name": "1-(4-ACETYLPHENYL)-4-(4-METHOXYBENZYLIDENE)-2-METHYL-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "LCICKTDQLVZVMI-XDHOZWIPSA-N", "inchi": "InChI=1S/C20H18N2O3/c1-13(23)16-6-8-17(9-7-16)22-14(2)21-19(20(22)24)12-15-4-10-18(25-3)11-5-15/h4-12H,1-3H3/b19-12+", "smiles": "COc1ccc(\\C=C/2\\N=C(C)N(C2=O)c3ccc(cc3)C(=O)C)cc1"}, {"compound_id": 3443573, "pref_name": "6-(3-METHYL-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE", "inchikey": "KZWWIJCYZSSVGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4O/c1-11-19-17-10-20(11)13-7-8-14-15(9-13)21-16(18-14)12-5-3-2-4-6-12/h2-10H,1H3", "smiles": "Cc1nncn1c2ccc3nc(oc3c2)c4ccccc4"}, {"compound_id": 3224533, "pref_name": "M-NITROBENZAMIDE OXIME", "inchikey": "ZAIHFKLUPWFUGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O3/c8-7(9-11)5-2-1-3-6(4-5)10(12)13/h1-4,11H,(H2,8,9)", "smiles": "N/C(=NO)/c1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3202720, "pref_name": "PYRIDINE-4-METHYL ACETATE", "inchikey": "ZGXKOLGDFWQRMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-7(10)11-6-8-2-4-9-5-3-8/h2-5H,6H2,1H3", "smiles": "CC(=O)OCc1ccncc1"}, {"compound_id": 3254018, "pref_name": "METHANESULFONAMIDE, N-[2-[(4-AMINO-3-METHYLPHENYL)ETHYLAMINO]ETHYL]-, SULFATE (2:3)", "inchikey": "NPDFXFLCEDDWEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N3O2S/c1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11/h5-6,9,14H,4,7-8,13H2,1-3H3", "smiles": "OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.CCN(CCNS(=O)(=O)C)c1cc(C)c(N)cc1.CCN(CCNS(=O)(=O)C)c1cc(C)c(N)cc1"}, {"compound_id": 3443126, "pref_name": "2-(3'-PHENYL-SYDNON-4'-YLIDENE)-5-PHENYL-[1,3,4]-THIADIAZOL-2-YL-AMINE", "inchikey": "DGZTZBBFSOTTRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N5O2S/c23-16-14(22(21-24-16)13-9-5-2-6-10-13)11-18-17-20-19-15(25-17)12-7-3-1-4-8-12/h1-11H", "smiles": "[O-]c1on[n+](c1\\C=N\\c2nnc(s2)c3ccccc3)c4ccccc4"}, {"compound_id": 3237622, "pref_name": "DICAMBA-METHYL", "inchikey": "AWSBKDYHGOOSML-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2O3/c1-13-8-6(11)4-3-5(10)7(8)9(12)14-2/h3-4H,1-2H3", "smiles": "COc1c(ccc(c1C(=O)OC)Cl)Cl"}, {"compound_id": 3454749, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((2-(O-TOLYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "PVIPFMLUUZFLQU-NBVRZTHBSA-N", "inchi": "InChI=1S/C24H22F3N3O4/c1-15-8-4-7-11-19(15)28-23-29-20(24(25,26)27)12-21(30-23)34-13-16-9-5-6-10-17(16)18(14-32-2)22(31)33-3/h4-12,14H,13H2,1-3H3,(H,28,29,30)/b18-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3ccccc3C)n2)C(F)(F)F"}, {"compound_id": 2323836, "pref_name": "LOXAPINE", "inchikey": "XJGVXQDUIWGIRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3", "smiles": "CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1"}, {"compound_id": 3427078, "pref_name": "2-BUTYL-5-METHYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3,5-DIHYDRO-IMIDAZO[4,5-C]PYRIDIN-4-ONE ", "inchikey": "UJTSFCRAAJLWKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N7O/c1-3-4-9-22-26-21-14-15-31(2)25(33)23(21)32(22)16-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24-27-29-30-28-24/h5-8,10-15H,3-4,9,16H2,1-2H3,(H,27,28,29,30)", "smiles": "CCCCc1nc2C=CN(C)C(=O)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3458889, "pref_name": "2-(4-AMINO-2-CHLORO-5-METHOXY-PHENYL)-2-(5-CHLORO-2-METHOXY-PHENYLAMINO)-INDAN-1,3-DIONE", "inchikey": "BRWFNHGDICGMTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18Cl2N2O4/c1-30-19-8-7-12(24)9-18(19)27-23(15-10-20(31-2)17(26)11-16(15)25)21(28)13-5-3-4-6-14(13)22(23)29/h3-11,27H,26H2,1-2H3", "smiles": "COc1ccc(Cl)cc1NC2(C(=O)c3ccccc3C2=O)c4cc(OC)c(N)cc4Cl"}, {"compound_id": 3257194, "pref_name": "O-(2-PYRIDYLOXY)PHENOL", "inchikey": "XWBHCJMXMDVYLP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H9NO2/c13-9-5-1-2-6-10(9)14-11-7-3-4-8-12-11/h1-8,13H", "smiles": "OC=1C=CC=CC1OC2=NC=CC=C2"}, {"compound_id": 3221501, "pref_name": "1-(P-CHLOROPHENYL)CYCLOPROPANECARBOXYLIC ACID", "inchikey": "YAHLWSGIQJATGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClO2/c11-8-3-1-7(2-4-8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13)", "smiles": "OC(=O)C1(CC1)c1ccc(Cl)cc1"}, {"compound_id": 3235537, "pref_name": "PHENYLMERCURY SALICYLATE", "inchikey": "YQRBOMYQIMHOLM-UHFFFAOYSA-M", "inchi": "InChI=1/C7H6O3.C6H5.Hg/c8-6-4-2-1-3-5(6)7(9)10;1-2-4-6-5-3-1;/h1-4,8H,(H,9,10);1-5H;/q;;+1/p-1/rC7H6O3.C6H5Hg/c8-6-4-2-1-3-5(6)7(9)10;7-6-4-2-1-3-5-6/h1-4,8H,(H,9,10);1-5H/q;+1/p-1", "smiles": "Oc1ccccc1C(=O)[O-].[Hg+]c2ccccc2"}, {"compound_id": 3234748, "pref_name": "BROMOSALIGENIN", "inchikey": "KNKRHSVKIORZQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-3,9-10H,4H2", "smiles": "OCc1c(O)ccc(Br)c1"}, {"compound_id": 3238164, "pref_name": "2-ANTHRACENESULFONIC ACID, 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-4-[[3-[(1-OXOPROPYL)AMINO]PHENYL]AMINO]-", "inchikey": "VXTMMTJFULCPPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N3O6S/c1-2-18(27)26-13-7-5-6-12(10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-8-3-4-9-15(14)23(20)29/h3-11,25H,2,24H2,1H3,(H,26,27)(H,30,31,32)", "smiles": "CCC(=O)Nc1cccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(O)(=O)=O)c1"}, {"compound_id": 3220363, "pref_name": "NONAPYRIMINE", "inchikey": "SAZVHJCXDDFMOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N4/c1-2-3-4-5-6-7-8-10-16-14-13-9-11-17-15(13)19-12-18-14/h9,11-12H,2-8,10H2,1H3,(H2,16,17,18,19)", "smiles": "CCCCCCCCCNc1ncnc2[nH]ccc12"}, {"compound_id": 2319796, "pref_name": "IBERDOMIDE HYDROCHLORIDE", "inchikey": "VVHQVXXPZDALDV-BOXHHOBZSA-N", "inchi": "InChI=1S/C25H27N3O5.ClH/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27;/h1-7,21H,8-16H2,(H,26,29,30);1H/t21-;/m0./s1", "smiles": "Cl.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1"}, {"compound_id": 3233721, "pref_name": "OCTYL THIOCYANATE", "inchikey": "FGVYCHQRRXDRAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-11-9-10/h2-8H2,1H3", "smiles": "CCCCCCCCSC#N"}, {"compound_id": 3454393, "pref_name": "N-HEXYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "FATOXPSWJOSMLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14Cl6N4/c1-2-3-4-5-6-18-9-20-7(10(12,13)14)19-8(21-9)11(15,16)17/h2-6H2,1H3,(H,18,19,20,21)", "smiles": "CCCCCCNc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3196033, "pref_name": "GLYCEROL TRIISOBUTYRATE", "inchikey": "REAAUFDFYPKMIR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O6/c1-9(2)13(16)19-7-12(21-15(18)11(5)6)8-20-14(17)10(3)4/h9-12H,7-8H2,1-6H3", "smiles": "O=C(OCC(OC(=O)C(C)C)COC(=O)C(C)C)C(C)C"}, {"compound_id": 3202073, "pref_name": "(Z)-HEPT-2-ENE", "inchikey": "OTTZHAVKAVGASB-HYXAFXHYSA-N", "inchi": "InChI=1/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3", "smiles": "CCCCC=C/C"}, {"compound_id": 3430575, "pref_name": "3-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-(4-METHYLSTYRYL)QUINAZOLIN-4(3H)-ONE ", "inchikey": "AHKVCYZBUGPJGK-XNTDXEJSSA-N", "inchi": "InChI=1S/C25H17ClN4OS/c1-16-6-8-17(9-7-16)10-15-22-27-21-5-3-2-4-20(21)24(31)30(22)25-29-28-23(32-25)18-11-13-19(26)14-12-18/h2-15H,1H3/b15-10+", "smiles": "Cc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4nnc(s4)c5ccc(Cl)cc5)cc1"}, {"compound_id": 3217014, "pref_name": "(Z)-DODECA-9,11-DIENYL ACETATE", "inchikey": "ARPQLVHCERGNAB-PLNGDYQASA-N", "inchi": "InChI=1/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-5H,1,6-13H2,2H3", "smiles": "O=C(OCCCCCCCCC=CC=C)C"}, {"compound_id": 3195706, "pref_name": "MONTELUKAST SULFOXIDE", "inchikey": "QFTNWCBEAVHLQA-XNHCCDLUSA-N", "inchi": "InChI=1S/C35H36ClNO4S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(42(41)23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-,42?/m1/s1", "smiles": "CC(C)(c1ccccc1CC[C@H](c1cccc(/C=C/c2ccc3ccc(cc3n2)Cl)c1)S(=O)CC1(CC1)CC(=O)O)O"}, {"compound_id": 3248085, "pref_name": "ETHYLENE DISALICYLATE", "inchikey": "FDXIVRQIMPXJGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O6/c17-13-7-3-1-5-11(13)15(19)21-9-10-22-16(20)12-6-2-4-8-14(12)18/h1-8,17-18H,9-10H2", "smiles": "Oc1ccccc1C(=O)OCCOC(=O)c1c(O)cccc1"}, {"compound_id": 3450119, "pref_name": "1-(4-(2-ETHYLBUTYL)PHENOXY)PROPAN-2-YL ISOPROPYLCARBAMATE", "inchikey": "UVCBTACGHXDHBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31NO3/c1-6-16(7-2)12-17-8-10-18(11-9-17)22-13-15(5)23-19(21)20-14(3)4/h8-11,14-16H,6-7,12-13H2,1-5H3,(H,20,21)", "smiles": "CCC(CC)Cc1ccc(OCC(C)OC(=O)NC(C)C)cc1"}, {"compound_id": 3454400, "pref_name": "2-ETHOXY-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "KSFZYLAQETXPIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl6N3O/c1-2-17-5-15-3(6(8,9)10)14-4(16-5)7(11,12)13/h2H2,1H3", "smiles": "CCOc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3249441, "pref_name": "(ETHANE-1,2-DIYLBIS(((PHOSPHONOMETHYL)IMINO)ETHANE-2,1-DIYLNITRILOBIS(METHYLENE)))TETRAKISPHOSPHONIC ACID", "inchikey": "AEVPMLJXQLYMMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H36N4O18P6/c17-35(18,19)7-13(3-5-15(9-37(23,24)25)10-38(26,27)28)1-2-14(8-36(20,21)22)4-6-16(11-39(29,30)31)12-40(32,33)34/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)", "smiles": "OP(=O)(O)CN(CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O"}, {"compound_id": 3457012, "pref_name": "O,O'-DIMETHYL ALPHA-(4-BROMOPHENOXYACETOXY)-ALPHA-(FURAN-2-YL)-METHYLPHOSPHONATE", "inchikey": "KSWVAIUTIGWOFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16BrO7P/c1-19-24(18,20-2)15(13-4-3-9-21-13)23-14(17)10-22-12-7-5-11(16)6-8-12/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Br)cc1)c2occc2"}, {"compound_id": 3217952, "pref_name": "GINKGOLIDE A", "inchikey": "FPUXKXIZEIDQKW-VKMVSBOZSA-N", "inchi": "InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1", "smiles": "[H][C@]12C[C@@]34[C@@]5([H])C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@@]3([H])O[C@@]4(C(=O)O5)[C@@]1(O)[C@H](C)C(=O)O2"}, {"compound_id": 2127873, "pref_name": "POLMACOXIB", "inchikey": "IJWPAFMIFNSIGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)", "smiles": "CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O"}, {"compound_id": 3446825, "pref_name": "(-)-10-EPI-ALPHA-CYPERONE", "inchikey": "KUFXJZXMWHNCEH-IUODEOHRSA-N", "inchi": "InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15-/m1/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(C)CCC(=O)C(=C2C1)C"}, {"compound_id": 3434904, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[4-METHOXY-3-(TRIFLUOROMETHYL)-PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "HZHAYHFPARPIQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20F3IN2O3/c1-19(2,3)26-18(28)16-12(6-5-7-14(16)24)17(27)25-11-8-9-15(29-4)13(10-11)20(21,22)23/h5-10H,1-4H3,(H,25,27)(H,26,28)", "smiles": "COc1ccc(NC(=O)c2cccc(I)c2C(=O)NC(C)(C)C)cc1C(F)(F)F"}, {"compound_id": 3455119, "pref_name": "N-(4-TERT-BUTYLBENZYL)-2-ETHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "NRCMMLCJICLHQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O/c1-5-23-18(16-7-6-8-17(16)22-23)19(24)21-13-14-9-11-15(12-10-14)20(2,3)4/h9-12H,5-8,13H2,1-4H3,(H,21,24)", "smiles": "CCn1nc2CCCc2c1C(=O)NCc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3212538, "pref_name": "C14 ALCOHOL, PREDOMINATELY LINEAR 26 EO", "inchikey": "KLBTXSOWESWNLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C66H134O27/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-68-17-19-70-21-23-72-25-27-74-29-31-76-33-35-78-37-39-80-41-43-82-45-47-84-49-51-86-53-55-88-57-59-90-61-63-92-65-66-93-64-62-91-60-58-89-56-54-87-52-50-85-48-46-83-44-42-81-40-38-79-36-34-77-32-30-75-28-26-73-24-22-71-20-18-69-16-14-67/h67H,2-66H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3252427, "pref_name": "BENZYLDIETHYL-2-[P-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHYLAMMONIUM CHLORIDE", "inchikey": "DPECLNSLLIQJJO-UHFFFAOYSA-M", "inchi": "InChI=1/C27H42NO.ClH/c1-8-28(9-2,21-23-13-11-10-12-14-23)19-20-29-25-17-15-24(16-18-25)27(6,7)22-26(3,4)5;/h10-18H,8-9,19-22H2,1-7H3;1H/q+1;/p-1", "smiles": "[Cl-].O(C1=CC=C(C=C1)C(C)(C)CC(C)(C)C)CC[N+](CC=2C=CC=CC2)(CC)CC"}, {"compound_id": 3262284, "pref_name": "EXO-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ISOBUTYRATE", "inchikey": "KRKIAJBQOUBNSE-COPLHBTASA-N", "inchi": "InChI=1/C14H24O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h9-11H,6-8H2,1-5H3", "smiles": "CC(C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C"}, {"compound_id": 2324298, "pref_name": "IODOMETOMIDATE I-123, R-", "inchikey": "KECBLXVYTIVCTG-SECBINFHSA-N", "inchi": "InChI=1S/C13H13IN2O2/c1-9(10-3-5-11(14)6-4-10)16-8-15-7-12(16)13(17)18-2/h3-9H,1-2H3/t9-/m1/s1", "smiles": "COC(=O)c1cncn1[C@H](C)c1ccc(I)cc1"}, {"compound_id": 3437599, "pref_name": "2-[5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL]-BENZENAMINE", "inchikey": "CZNYJWQJSGRKRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClN3O/c15-10-7-5-9(6-8-10)13-17-18-14(19-13)11-3-1-2-4-12(11)16/h1-8H,16H2", "smiles": "Nc1ccccc1c2oc(nn2)c3ccc(Cl)cc3"}, {"compound_id": 3429933, "pref_name": "3-(4-HYDROXY-3,5-DIMETHOXYBENZYLIDENE)-7-METHOXY-2,3-DIHYDROCHROMEN-4-ONE ", "inchikey": "BDFYVHJKNZTHEY-WUXMJOGZSA-N", "inchi": "InChI=1S/C19H18O6/c1-22-13-4-5-14-15(9-13)25-10-12(18(14)20)6-11-7-16(23-2)19(21)17(8-11)24-3/h4-9,21H,10H2,1-3H3/b12-6+", "smiles": "COc1ccc2C(=O)\\C(=C\\c3cc(OC)c(O)c(OC)c3)\\COc2c1"}, {"compound_id": 3245547, "pref_name": "2-(4-FLUOROPHENYL)-5-METHYLPYRIDINE", "inchikey": "WSVYYUKIXFSDTE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10FN/c1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10/h2-8H,1H3", "smiles": "FC=1C=CC(=CC1)C2=NC=C(C=C2)C"}, {"compound_id": 3255286, "pref_name": "TRIMETHYLOXONIUM HEXACHLOROANTIMONATE(1-)", "inchikey": "YAHNDGAYGJSBJE-UHFFFAOYSA-H", "inchi": "InChI=1/C3H9O.6ClH.Sb/c1-4(2)3;;;;;;;/h1-3H3;6*1H;/q+1;;;;;;;+5/p-6/rC3H9O.Cl6Sb/c1-4(2)3;1-7(2,3,4,5)6/h1-3H3;/q+1;-1", "smiles": "C[O+](C)C.Cl[Sb-](Cl)(Cl)(Cl)(Cl)Cl"}, {"compound_id": 3241734, "pref_name": "2-(4-CHLOROPHENYL)-2-METHYLPROPIONIC ACID", "inchikey": "SSFDAZXGUKDEAH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11ClO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13)", "smiles": "O=C(O)C(C1=CC=C(Cl)C=C1)(C)C"}, {"compound_id": 3192824, "pref_name": "ICOSYL OLEATE", "inchikey": "HKJBUPVMFYBSHI-PYCFMQQDSA-N", "inchi": "InChI=1/C38H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h18,22H,3-17,19-21,23-37H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3254078, "pref_name": "HEX-3-ENOIC ACID", "inchikey": "XXHDAWYDNSXJQM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)", "smiles": "CCC=CCC(O)=O"}, {"compound_id": 3244940, "pref_name": "4-ACETYL-N-OCTADECYLBENZAMIDE", "inchikey": "LUQUURAOAYAMAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28-27(30)26-21-19-25(20-22-26)24(2)29/h19-22H,3-18,23H2,1-2H3,(H,28,30)", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(cc1)C(=O)C"}, {"compound_id": 3193507, "pref_name": "2-BROMO-2-[(4-METHYLPHENYL)SULPHONYL]ACETAMIDE", "inchikey": "WLSZSLYALIHGPS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10BrNO3S/c1-6-2-4-7(5-3-6)15(13,14)8(10)9(11)12/h2-5,8H,1H3,(H2,11,12)", "smiles": "O=C(N)C(Br)S(=O)(=O)C1=CC=C(C=C1)C"}, {"compound_id": 3249523, "pref_name": "CHLORFLURENOL-METHYL", "inchikey": "LINPVWIEWJTEEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClO3/c1-19-14(17)15(18)12-5-3-2-4-10(12)11-7-6-9(16)8-13(11)15/h2-8,18H,1H3", "smiles": "COC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc12"}, {"compound_id": 3261956, "pref_name": "3,6,9,12,15,18,21,24,27,30,33-UNDECAOXAHEPTATETRACONTAN-1-OL", "inchikey": "ALAUUPGERGAICT-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3438763, "pref_name": "ETHYL METHYL 4-{3-METHOXY-4-[2-OXO-2-(PYRROLIDIN-1-YLOXY)ETHOXY]-PHENYL}-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "ATHMCIMDKIKLQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N2O7/c1-6-33-25(30)22-16(3)26-15(2)21(24(29)32-5)23(22)17-9-10-18(19(13-17)31-4)34-14-20(28)27-11-7-8-12-27/h9-10,13,23,26H,6-8,11-12,14H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCCC3)c(OC)c2)C(=O)OC)C"}, {"compound_id": 3452462, "pref_name": "6-ISOPROPYL-4-(MORPHOLINO-4-YL)-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE", "inchikey": "COSZNSFYQLIOKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5O/c1-13(2)16-20-17(22-8-10-24-11-9-22)15-12-19-23(18(15)21-16)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3", "smiles": "CC(C)c1nc(N2CCOCC2)c3cnn(c4ccccc4)c3n1"}, {"compound_id": 3258450, "pref_name": "FLUOROIMIDE", "inchikey": "IPENDKRRWFURRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl2FNO2/c11-7-8(12)10(16)14(9(7)15)6-3-1-5(13)2-4-6/h1-4H", "smiles": "Fc1ccc(cc1)N1C(=O)C(=C(Cl)C1=O)Cl"}, {"compound_id": 3215057, "pref_name": "PIRIMIPHOS-METHYL", "inchikey": "QHOQHJPRIBSPCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3", "smiles": "CCN(CC)C1=NC(C)=CC(OP(=S)(OC)OC)=N1"}, {"compound_id": 3237902, "pref_name": "2,3-DICHLOROPROPIONYL CHLORIDE", "inchikey": "JQELECXPPAOSTM-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3Cl3O/c4-1-2(5)3(6)7/h2H,1H2", "smiles": "O=C(Cl)C(Cl)CCl"}, {"compound_id": 3241833, "pref_name": "GLYCERYL DIERUCATE", "inchikey": "FZERQYTVWAKJPN-UHFFFAOYSA-N", "inchi": "InChI=1/C47H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45,48H,3-16,21-44H2,1-2H3/b19-17-,20-18-", "smiles": "CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3212079, "pref_name": "PROPANOIC ACID, HYDRAZIDE (9CI)", "inchikey": "DXGIRFAFSFKYCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O/c1-2-3(6)5-4/h2,4H2,1H3,(H,5,6)", "smiles": "CCC(=O)NN"}, {"compound_id": 3434834, "pref_name": "N'-(2,6-DIFLUOROBENZOYL)-N-PHENYL-N-(PIPERIDINYLTHIO)UREA", "inchikey": "QBVJQHJKLRMBIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19F2N3O2S/c20-15-10-7-11-16(21)17(15)18(25)22-19(26)24(14-8-3-1-4-9-14)27-23-12-5-2-6-13-23/h1,3-4,7-11H,2,5-6,12-13H2,(H,22,25,26)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(SN2CCCCC2)c3ccccc3"}, {"compound_id": 3230715, "pref_name": "ETHANOL, 2-[(4-AMINO-2,5-DIMETHOXYPHENYL)SULFONYL]-, HYDROGEN SULFATE (ESTER)", "inchikey": "YTIYUMNTOZTPCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO8S2/c1-17-8-6-10(9(18-2)5-7(8)11)20(12,13)4-3-19-21(14,15)16/h5-6H,3-4,11H2,1-2H3,(H,14,15,16)", "smiles": "COc1cc(c(OC)cc1N)S(=O)(=O)CCOS(=O)(=O)O"}, {"compound_id": 3226227, "pref_name": "ETHYL 2-METHYLCYCLOPROPANECARBOXYLATE", "inchikey": "JWYSLVLBKXDZCW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-3-9-7(8)6-4-5(6)2/h5-6H,3-4H2,1-2H3", "smiles": "O=C(OCC)C1CC1C"}, {"compound_id": 3224064, "pref_name": "ETHYL N-(DIPHENYLMETHYLIDENE)GLYCINATE", "inchikey": "QUGJYNGNUBHTNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO2/c1-2-20-16(19)13-18-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3", "smiles": "CCOC(=O)CN=C(c1ccccc1)c1ccccc1"}, {"compound_id": 3234068, "pref_name": "O-CUMENYL CHLOROFORMATE", "inchikey": "PACHGVCDFBIVDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO2/c1-7(2)8-5-3-4-6-9(8)13-10(11)12/h3-7H,1-2H3", "smiles": 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"InChI=1S/C15H17ClN4O/c16-10-5-7-11(8-6-10)20-17-9-14-15(21)19-13-4-2-1-3-12(13)18-14/h5-9,12-13,20H,1-4H2,(H,19,21)/b17-9+", "smiles": "Clc1ccc(N\\N=C\\C2=NC3CCCCC3NC2=O)cc1"}, {"compound_id": 3210477, "pref_name": "LA 2851", "inchikey": "CDMRMPWJHYFXJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N6/c1-3-2-4-9-5(7)10-6(8)12(4)11-3/h2H,1H3,(H4,7,8,9,10)", "smiles": "Cc1cc2nc(N)nc(N)n2n1"}, {"compound_id": 3438857, "pref_name": "3-(2-(6-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)PHENYL)-2-(3,4-DIMETHOXYPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "DHVGEZSMUJNVHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N3O3S/c1-15-8-10-18-19(12-15)27-24(26-18)17-6-4-5-7-20(17)28-23(29)14-32-25(28)16-9-11-21(30-2)22(13-16)31-3/h4-13,25H,14H2,1-3H3,(H,26,27)", "smiles": "COc1ccc(cc1OC)C2SCC(=O)N2c3ccccc3c4nc5ccc(C)cc5[nH]4"}, {"compound_id": 3233537, "pref_name": "4-((4-AMINOPHENYL)METHYL)-2-ISOPROPYL-6-PROPYLANILINE", "inchikey": "IAZGYMXXLFYKOE-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C12H9ClN2O2/c13-9-5-7-10(8-6-9)14-11-3-1-2-4-12(11)15(16)17/h1-8,14H", "smiles": "[O-][N+](=O)c1c(Nc2ccc(Cl)cc2)cccc1"}, {"compound_id": 3222563, "pref_name": "IDRAPARINUX SODIUM", "inchikey": "AJBMORBNKXNZSF-COSHMZDQSA-N", "inchi": "InChI=1S/C38H64O49S7/c1-64-15-12(9-72-88(43,44)45)76-35(27(68-5)18(15)65-2)80-21-19(66-3)28(69-6)37(82-25(21)32(39)40)79-17-14(11-74-90(49,50)51)77-38(31(87-94(61,62)63)24(17)85-92(55,56)57)81-22-20(67-4)29(70-7)36(83-26(22)33(41)42)78-16-13(10-73-89(46,47)48)75-34(71-8)30(86-93(58,59)60)23(16)84-91(52,53)54/h12-31,34-38H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/t12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,34+,35-,36-,37-,38-/m1/s1", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](CO[S]([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](CO[S]([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](CO[S]([O-])(=O)=O)[C@@H](OC)[C@H](OC)[C@H]5OC)[C@H](OC)[C@H]4OC)C([O-])=O)[C@H](O[S]([O-])(=O)=O)[C@H]3O[S]([O-])(=O)=O)[C@H](OC)[C@H]2OC)C([O-])=O)[C@H](O[S]([O-])(=O)=O)[C@H]1O[S]([O-])(=O)=O"}, {"compound_id": 3443450, "pref_name": "(3E)-4-[5-(3-HYDROXYPROPYL)-4-(2-PHENYETHYL)-1,3-THIAZOL-2-YL]-1-[(3-PHENYLPROPYL)THIO]BUT-3-ENE-2-ONE", "inchikey": "ITQRHLFMJCYSRX-FBMGVBCBSA-N", "inchi": "InChI=1S/C27H31NO2S2/c29-19-7-14-26-25(17-15-23-11-5-2-6-12-23)28-27(32-26)18-16-24(30)21-31-20-8-13-22-9-3-1-4-10-22/h1-6,9-12,16,18,29H,7-8,13-15,17,19-21H2/b18-16+", "smiles": "OCCCc1sc(\\C=C\\C(=O)CSCCCc2ccccc2)nc1CCc3ccccc3"}, {"compound_id": 3444118, "pref_name": "2-((4-(1-((1-PHENYLETHYLIDENE)HYDRAZONO)ETHYL)PHENYL)CARBAMOYL)BENZOIC ACID", "inchikey": "UBBMYBIYJJKXLB-CTVDDJEBSA-N", "inchi": "InChI=1S/C24H21N3O3/c1-16(18-8-4-3-5-9-18)26-27-17(2)19-12-14-20(15-13-19)25-23(28)21-10-6-7-11-22(21)24(29)30/h3-15H,1-2H3,(H,25,28)(H,29,30)/b26-16+,27-17+", "smiles": "C\\C(=N/N=C(\\C)/c1ccc(NC(=O)c2ccccc2C(=O)O)cc1)\\c3ccccc3"}, {"compound_id": 3218953, "pref_name": "4-(TRIFLUOROMETHOXY)BENZOIC ACID", "inchikey": "RATSANVPHHXDCT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)", "smiles": "O=C(O)C1=CC=C(OC(F)(F)F)C=C1"}, {"compound_id": 3207517, "pref_name": "RESORCINOL MONOBENZOATE", "inchikey": "GDESWOTWNNGOMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-9,14H", "smiles": "Oc1cccc(OC(=O)c2ccccc2)c1"}, {"compound_id": 3249096, "pref_name": "1-(CHLOROMETHYL)-2-(PHENYLMETHYL)BENZENE", "inchikey": "LPCDKGCUDQLTIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl/c15-11-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9H,10-11H2", "smiles": "ClCc1c(Cc2ccccc2)cccc1"}, {"compound_id": 2123246, "pref_name": "BUPIVACAINE", "inchikey": "LEBVLXFERQHONN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)", "smiles": "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C"}, {"compound_id": 3194629, "pref_name": "FIPRONIL", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2", "smiles": "C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F"}, {"compound_id": 3257067, "pref_name": "4-CHLORO-3-[4-[(3-FORMYLPHENYL)AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "OWWLDYMLENILKR-UHFFFAOYSA-N", "inchi": "InChI=1/C17H13ClN4O5S/c1-10-16(20-19-12-4-2-3-11(7-12)9-23)17(24)22(21-10)15-8-13(28(25,26)27)5-6-14(15)18/h2-9,16H,1H3,(H,25,26,27)", "smiles": "OS(=O)(=O)c1ccc(Cl)c(c1)N3/N=C(/C)C(N=Nc2cc(C=O)ccc2)C3=O"}, {"compound_id": 3216104, "pref_name": "1,3-DIOXAN-2-ONE, 5-METHYL-5-PROPYL-", "inchikey": "QPAWSFWKAUAJKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-3-4-8(2)5-10-7(9)11-6-8/h3-6H2,1-2H3", "smiles": "CCCC1(C)COC(=O)OC1"}, {"compound_id": 3439381, "pref_name": "3,5,5-TRIPHENYL-1-((THIAZOL-2-YLAMINO)METHYL)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "RHLRIYWMDFZQEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4O2S/c30-22-25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)28(18-27-23-26-16-17-32-23)24(31)29(22)21-14-8-3-9-15-21/h1-17H,18H2,(H,26,27)", "smiles": "O=C1N(CNc2nccs2)C(C(=O)N1c3ccccc3)(c4ccccc4)c5ccccc5"}, {"compound_id": 3447929, "pref_name": "N-ACETYL-4-CHLORO-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "DMDIDKVESGRMIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26ClN3O4/c1-5-27-10-8-16-6-7-18(14(2)12-16)28-11-9-24(15(3)25)20(26)19-17(21)13-22-23(19)4/h6-7,12-13H,5,8-11H2,1-4H3", "smiles": "CCOCCc1ccc(OCCN(C(=O)C)C(=O)c2c(Cl)cnn2C)c(C)c1"}, {"compound_id": 3228159, "pref_name": "1-(TERT-BUTOXY)NAPHTHALENE", "inchikey": "CQTPIJQVFIVEGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O/c1-14(2,3)15-13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3", "smiles": "CC(C)(C)Oc1cccc2c1cccc2"}, {"compound_id": 3205726, "pref_name": "2-CHLOROETHANESULPHONYL ISOCYANATE", "inchikey": "GIWHJVQUZDWFDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4ClNO3S/c4-1-2-9(7,8)5-3-6/h1-2H2", "smiles": "ClCCS(=O)(=O)N=C=O"}, {"compound_id": 3196541, "pref_name": "ISOBUTOXYPROPANOL", "inchikey": "RVKCEMGSOAGADA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O2/c1-4-7(8)9-5-6(2)3/h6-8H,4-5H2,1-3H3", "smiles": "OC(OCC(C)C)CC"}, {"compound_id": 2128434, "pref_name": "TESETAXEL", "inchikey": "MODVSQKJJIBWPZ-VLLPJHQWSA-N", "inchi": "InChI=1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@@H]3O[C@H](CN(C)C)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ncccc4F)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C"}, {"compound_id": 3206016, "pref_name": "29-(ISOOCTYLPHENOXY)-3,6,9,12,15,18,21,24,27-NONAOXANONACOSANOL", "inchikey": "BYQFTVWRCSHPFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H62O11/c1-32(2)8-4-3-5-9-33-10-6-7-11-34(33)45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-38-17-16-37-15-14-36-13-12-35/h6-7,10-11,32,35H,3-5,8-9,12-31H2,1-2H3", "smiles": "CC(C)CCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3432859, "pref_name": "PHENYL METHYLCARBAMATE", "inchikey": "SCWKRWCUMCMVPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-9-8(10)11-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)", "smiles": "CNC(=O)Oc1ccccc1"}, {"compound_id": 2319156, "pref_name": "METHOXAMINE", "inchikey": "WJAJPNHVVFWKKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3", "smiles": "COc1ccc(OC)c(C(O)C(C)N)c1"}, {"compound_id": 3250566, "pref_name": "CYCLOPROPYLETHAN-1-ONE OXIME", "inchikey": "HTMLLPBZMWBCDN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9NO/c1-4(6-7)5-2-3-5/h5,7H,2-3H2,1H3", "smiles": "ON=C(C)C1CC1"}, {"compound_id": 3259884, "pref_name": "4-FLUOROBENZOHYDRAZIDE HYDRATE", "inchikey": "UIVXXFYJRYVRKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7FN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)", "smiles": "NNC(=O)c1ccc(F)cc1"}, {"compound_id": 3202101, "pref_name": "HYDROXYCETYL PHOS- PHATE", "inchikey": "RUWOTBASWCAIML-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(17)15-21-22(18,19)20/h16-17H,2-15H2,1H3,(H2,18,19,20)", "smiles": "CCCCCCCCCCCCCCC(O)CO[P](O)(O)=O"}, {"compound_id": 3453388, "pref_name": "N-(3,4-DICHLOROBENZYL)-4,5-DIHYDROTHIAZOL-2-AMINE", "inchikey": "AYLINIFWHUNAQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Cl2N2S/c11-8-2-1-7(5-9(8)12)6-14-10-13-3-4-15-10/h1-2,5H,3-4,6H2,(H,13,14)", "smiles": "Clc1ccc(CNC2=NCCS2)cc1Cl"}, {"compound_id": 3429788, "pref_name": "1-PROPANESULFONAMIDE-N,N'-1,4-BUTANEDIYLBIS ", "inchikey": "WDSAWRUNKFFDRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2O4S2/c1-3-9-17(13,14)11-7-5-6-8-12-18(15,16)10-4-2/h11-12H,3-10H2,1-2H3", "smiles": "CCCS(=O)(=O)NCCCCNS(=O)(=O)CCC"}, {"compound_id": 3234300, "pref_name": "2,3-DIHYDROXYPROPYL NONAN-1-OATE", "inchikey": "BYPJBHDBVGRMOF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O4/c1-2-3-4-5-6-7-8-12(15)16-10-11(14)9-13/h11,13-14H,2-10H2,1H3", "smiles": "O=C(OCC(O)CO)CCCCCCCC"}, {"compound_id": 3226396, "pref_name": "2-TERT-BUTYL-6-METHYLANILINE", "inchikey": "GWIUAENVORNODL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-8-6-5-7-9(10(8)12)11(2,3)4/h5-7H,12H2,1-4H3", "smiles": "Cc1cccc(c1N)C(C)(C)C"}, {"compound_id": 3194575, "pref_name": "123I-IODOHIPPURAN", "inchikey": "CORFWQGVBFFZHF-YWNMBFHISA-N", "inchi": "InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)/i10-4", "smiles": "[Na+].[O-]C(=O)CNC(=O)c1ccccc1[123I]"}, {"compound_id": 3218100, "pref_name": "ISOBUTYL STEARATE", "inchikey": "ORFWYUFLWUWSFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h21H,4-20H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(C)C"}, {"compound_id": 3204424, "pref_name": "2-(-(4-DIMETHYLAMINO)STYRYL)-1-ETHYLQUINOLINIUM IODIDE", "inchikey": "DUIOFNIINCIKNR-UHFFFAOYSA-N", "inchi": "InChI=1/C21H23N2/c1-4-23-20(16-12-18-7-5-6-8-21(18)23)15-11-17-9-13-19(14-10-17)22(2)3/h5-16H,4H2,1-3H3/q+1", "smiles": "C=1C=CC2=C(C1)C=CC(C=CC3=CC=C(C=C3)N(C)C)=[N+]2CC"}, {"compound_id": 3444703, "pref_name": "5-(3,5-DIMETHYL-1H-PYRAZOL-1-YLMETHYL)-4-(3-METHYLPHENYL)-2H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "QNJMZKZBRZJPLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5S/c1-10-5-4-6-13(7-10)20-14(16-17-15(20)21)9-19-12(3)8-11(2)18-19/h4-8H,9H2,1-3H3,(H,17,21)", "smiles": "Cc1cccc(c1)N2C(=S)NN=C2Cn3nc(C)cc3C"}, {"compound_id": 3453420, "pref_name": "N-TERT-BUTYL-3-(4-CHLOROPHENYL)ACRYLAMIDE", "inchikey": "XSTZUHZREZVOJB-RMKNXTFCSA-N", "inchi": "InChI=1S/C13H16ClNO/c1-13(2,3)15-12(16)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3,(H,15,16)/b9-6+", "smiles": "CC(C)(C)NC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3211668, "pref_name": "BENZOYL CHLORIDE, 2-IODO-", "inchikey": "MVIVDSWUOGNODP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClIO/c8-7(10)5-3-1-2-4-6(5)9/h1-4H", "smiles": "ClC(=O)c1c(I)cccc1"}, {"compound_id": 3451204, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-N,N-DIETHYL-4-OXO-3H-IMIDAZO[4,5-C]PYRIDINE-5(4H)-CARBOXAMIDE", "inchikey": "UADAKUBGKZSBRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N8O2/c1-4-7-12-25-30-24-17-18-36(29(39)35(5-2)6-3)28(38)26(24)37(25)19-20-13-15-21(16-14-20)22-10-8-9-11-23(22)27-31-33-34-32-27/h8-11,13-18H,4-7,12,19H2,1-3H3,(H,31,32,33,34)", "smiles": "CCCCc1nc2C=CN(C(=O)N(CC)CC)C(=O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3231261, "pref_name": "PROPANENITRILE, 3-[[2-(BENZOYLOXY)ETHYL][4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]AMINO]-", "inchikey": "GGZWNOLYDCKMNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20ClN5O4/c25-22-17-21(30(32)33)11-12-23(22)28-27-19-7-9-20(10-8-19)29(14-4-13-26)15-16-34-24(31)18-5-2-1-3-6-18/h1-3,5-12,17H,4,14-16H2/b28-27+", "smiles": "[O-][N+](=O)c1cc(Cl)c(cc1)N=Nc1ccc(cc1)N(CCOC(=O)c1ccccc1)CCC#N"}, {"compound_id": 3451437, "pref_name": "N-CYCLOPENTYL-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "LYESJJJAHGGYHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3S/c19-15(16-13-8-4-5-9-13)18-11-10-14(17-18)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,16,19)", "smiles": "S=C(NC1CCCC1)N2CCC(=N2)c3ccccc3"}, {"compound_id": 3447921, "pref_name": "3-TERT-BUTYL-N-(CYCLOPROPANECARBONYL)-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "YPUGUSPWMCGOOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H37N3O4/c1-7-32-14-12-19-8-11-22(18(2)16-19)33-15-13-29(24(30)20-9-10-20)25(31)21-17-23(26(3,4)5)27-28(21)6/h8,11,16-17,20H,7,9-10,12-15H2,1-6H3", "smiles": "CCOCCc1ccc(OCCN(C(=O)C2CC2)C(=O)c3cc(nn3C)C(C)(C)C)c(C)c1"}, {"compound_id": 3211440, "pref_name": "PHOSPHINE SULFIDE, TRIPHENYL-", "inchikey": "VYNGFCUGSYEOOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "S=[P](c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3258965, "pref_name": "P-TOLUOHYDRAZIDE", "inchikey": "MFFVZXOPRXMVET-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)", "smiles": "Cc1ccc(cc1)C(=O)NN"}, {"compound_id": 3196001, "pref_name": "(E)-OCT-2-EN-4-OL", "inchikey": "WGDUEFYADBRNKG-GQCTYLIASA-N", "inchi": "InChI=1/C8H16O/c1-3-5-7-8(9)6-4-2/h4,6,8-9H,3,5,7H2,1-2H3", "smiles": "CCCCC(O)C=CC"}, {"compound_id": 3198001, "pref_name": "1-[(SULPHONATOPHENYL)METHYL]PYRIDINIUM", "inchikey": "BMOXGRKKKMDDTB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11NO3S/c14-17(15,16)12-7-3-2-6-11(12)10-13-8-4-1-5-9-13/h1-9H,10H2", "smiles": "O=S(=O)([O-])C=1C=CC=CC1C[N+]=2C=CC=CC2"}, {"compound_id": 3211052, "pref_name": "METHYL A-D-GLUCOSIDE", "inchikey": "HOVAGTYPODGVJG-ZFYZTMLRSA-N", "inchi": "InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3", "smiles": "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3250936, "pref_name": "N,N-DIETHYL-4-PHENYLTHIAZOL-2-AMINE", "inchikey": "KORHRZLLIUEBSB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2S/c1-3-15(4-2)13-14-12(10-16-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3", "smiles": "N=1C(=CSC1N(CC)CC)C=2C=CC=CC2"}, {"compound_id": 3201128, "pref_name": "2-BROMO-A,A,A-TRIFLUOROTOLUENE", "inchikey": "RWXUNIMBRXGNEP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4BrF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H", "smiles": "FC(F)(F)C=1C=CC=CC1Br"}, {"compound_id": 3200089, "pref_name": "FERRIC NITRATE", "inchikey": "VCJMYUPGQJHHFU-UHFFFAOYSA-N", "inchi": "InChI=1S/Fe.3NO3/c;3*2-1(3)4/q+3;3*-1", "smiles": "[Fe+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O"}, {"compound_id": 3261599, "pref_name": "CASRN ONLY 5965-38-8", "inchikey": "YOKXELRIGMPSIG-UITAMQMPSA-N", "inchi": "InChI=1S/C15H13ClN2O4S/c1-3-4-18-14(21)9(13(20)17-15(18)23)5-8-6-10(16)12(19)11(7-8)22-2/h3,5-7,19H,1,4H2,2H3,(H,17,20,23)/b9-5-", "smiles": "COc1cc(cc(Cl)c1O)C=C/2C(=O)NC(=S)N(CC=C)C2=O"}, {"compound_id": 3205320, "pref_name": "TETRAHYDRO-4H-PYRAN-4-ONE", "inchikey": "JMJRYTGVHCAYCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c6-5-1-3-7-4-2-5/h1-4H2", "smiles": "O=C1CCOCC1"}, {"compound_id": 3208236, "pref_name": "8-CHLORO-5,10-DIHYDRO-11H-DIBENZO[B,E][1,4]DIAZEPIN-11-ONE", "inchikey": "YVWNDABPZGGQFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)", "smiles": "Clc1ccc2Nc3ccccc3C(=O)Nc2c1"}, {"compound_id": 3212518, "pref_name": "DESMETHYLSIBUTRAMINE", "inchikey": "PLXKZKLXYHLWHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24ClN/c1-12(2)11-15(18-3)16(9-4-10-16)13-5-7-14(17)8-6-13/h5-8,12,15,18H,4,9-11H2,1-3H3", "smiles": "CNC(CC(C)C)C1(CCC1)c1ccc(Cl)cc1"}, {"compound_id": 3199211, "pref_name": "SODIUM 4-DIAZO-3,4-DIHYDRO-3-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "PJJCKIFHKMZQNW-UHFFFAOYSA-M", "inchi": "InChI=1/C10H6N2O4S.Na/c11-12-10-7-4-2-1-3-6(7)9(5-8(10)13)17(14,15)16;/h1-5H,(H,14,15,16);/q;+1/p-1", "smiles": "[Na+].[N-]=[N+]=C1C(=O)C=C(C=2C=CC=CC12)S(=O)(=O)[O-]"}, {"compound_id": 3212963, "pref_name": "DIMETHYLBENZYLCARBINYL ACETATE", "inchikey": "FLUWAIIVLCVEKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3", "smiles": "CC(=O)OC(C)(C)Cc1ccccc1"}, {"compound_id": 3448559, "pref_name": "6-BROMO-7-(2,2,2-TRIFLUORO-ETHYL)-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "PPAOEHGGJRNCJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6BrF3N2O2/c14-8-6(5-13(15,16)17)11(20)12(21)10-9(8)18-7-3-1-2-4-19(7)10/h1-4H,5H2", "smiles": "FC(F)(F)CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3433814, "pref_name": "8-(2-FLUOROPHENYL)-3-(METHYLTHIO)-1-PHENYL-1H-PYRAZOLO[3,4-D][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-4(8H)-ONE", "inchikey": "WSRZVWRWXSGNEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13FN6OS/c1-28-17-15-16(25(23-17)12-7-3-2-4-8-12)22-19-24(11-21-26(19)18(15)27)14-10-6-5-9-13(14)20/h2-11H,1H3", "smiles": "CSc1nn(c2ccccc2)c3N=C4N(C=NN4C(=O)c13)c5ccccc5F"}, {"compound_id": 3216838, "pref_name": "BIS(3,7-DIMETHYLOCTYL) OXALATE", "inchikey": "JOXPDGWFATYEII-UHFFFAOYSA-N", "inchi": "InChI=1/C22H42O4/c1-17(2)9-7-11-19(5)13-15-25-21(23)22(24)26-16-14-20(6)12-8-10-18(3)4/h17-20H,7-16H2,1-6H3", "smiles": "O=C(OCCC(C)CCCC(C)C)C(=O)OCCC(C)CCCC(C)C"}, {"compound_id": 3259973, "pref_name": "ALUMINIUM TRIS(5,7,12,14-TETRAHYDRO-7,14-DIOXOQUINO[2,3-B]ACRIDINE-2-SULPHONATE)", "inchikey": "YQDDVIKRGHXRCN-UHFFFAOYSA-K", "inchi": "InChI=1/3C20H12N2O5S.Al/c3*23-19-11-3-1-2-4-15(11)21-17-9-14-18(8-13(17)19)22-16-6-5-10(28(25,26)27)7-12(16)20(14)24;/h3*1-9H,(H,21,23)(H,22,24)(H,25,26,27);/q;;;+3/p-3", "smiles": "[Al+3].O=C1C=2C=CC=CC2NC3=CC=4C(=O)C5=CC(=CC=C5NC4C=C13)S(=O)(=O)[O-].O=C1C=2C=CC=CC2NC3=CC=4C(=O)C5=CC(=CC=C5NC4C=C13)S(=O)(=O)[O-].O=C1C=2C=CC=CC2NC3=CC=4C(=O)C5=CC(=CC=C5NC4C=C13)S(=O)(=O)[O-]"}, {"compound_id": 3249552, "pref_name": "SPECTABILINE", "inchikey": "ZVBPCOQJPAOXMI-AGMGMWSQSA-N", "inchi": "InChI=1S/C18H25NO7/c1-10-15(21)25-13-6-8-19-7-5-12(14(13)19)9-24-16(22)17(3,23)18(10,4)26-11(2)20/h5,10,13-14,23H,6-9H2,1-4H3/t10-,13+,14+,17-,18-/m0/s1", "smiles": "C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)O"}, {"compound_id": 3260695, "pref_name": "ENOFELAST", "inchikey": "HJGJDFXTHQBVNV-ONEGZZNKSA-N", "inchi": "InChI=1S/C16H15FO/c1-11-9-14(10-12(2)16(11)18)4-3-13-5-7-15(17)8-6-13/h3-10,18H,1-2H3/b4-3+", "smiles": "Cc1cc(C=Cc2ccc(F)cc2)cc(C)c1O"}, {"compound_id": 3233724, "pref_name": "2-BUTENAL, 2-ETHYL-4-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)-", "inchikey": "RJTHDCSHVMQKDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,10,13H,5,8-9H2,1-4H3", "smiles": "CCC(C=O)=CCC1CC=C(C)C1(C)C"}, {"compound_id": 2320796, "pref_name": "R-343", "inchikey": "ILIHENOWEIBEQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17F3N6O4.C11H8O3/c1-25-17(31)10-33-13-4-2-3-11(7-13)28-20-26-9-14(22)18(30-20)27-12-5-6-16-15(8-12)29-19(32)21(23,24)34-16;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h2-9H,10H2,1H3,(H,25,31)(H,29,32)(H2,26,27,28,30);1-6,12H,(H,13,14)", "smiles": "CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1.O=C(O)c1ccc2ccccc2c1O"}, {"compound_id": 3257521, "pref_name": "29-HYDROXY-3,6,9,12,15,18,21,24,27-NONAOXANONACOSYL PALMITATE", "inchikey": "MJRHVVZBLCUUSB-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCCCC"}, {"compound_id": 3198147, "pref_name": "ETHYL INDOL-3-YLGLYOXYLATE", "inchikey": "WTPMFFQBDYIARF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3/c1-2-16-12(15)11(14)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,2H2,1H3", "smiles": "CCOC(=O)C(=O)c1c[nH]c2c1cccc2"}, {"compound_id": 3261798, "pref_name": "[ADMADDA5,MSER7]MC-LR ", "inchikey": "FGMNKDLRQCTWIB-BYOYILFWSA-N", "inchi": "InChI=1S/C50H76N10O14/c1-26(2)22-37-46(68)59-41(49(72)73)30(6)43(65)56-35(16-13-21-53-50(51)52)45(67)55-34(18-17-27(3)23-28(4)39(74-32(8)62)24-33-14-11-10-12-15-33)29(5)42(64)57-36(48(70)71)19-20-40(63)60(9)38(25-61)47(69)54-31(7)44(66)58-37/h10-12,14-15,17-18,23,26,28-31,34-39,41,61H,13,16,19-22,24-25H2,1-9H3,(H,54,69)(H,55,67)(H,56,65)(H,57,64)(H,58,66)(H,59,68)(H,70,71)(H,72,73)(H4,51,52,53)/b18-17+,27-23+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,39-,41+/m0/s1", "smiles": "O=C(N(C)[C@@H](CO)C(N[C@@H](C1=O)C)=O)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC(C)=O)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3430937, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(CYCLOHEXYLAMINO)-1-ISOPROPYLCYCLOPENTANE-1-CARBOXAMIDE ", "inchikey": "AGRUIFPFWPXZNV-IRLDBZIGSA-N", "inchi": "InChI=1S/C24H32F6N2O/c1-15(2)22(9-8-20(13-22)32-19-6-4-3-5-7-19)21(33)31-14-16-10-17(23(25,26)27)12-18(11-16)24(28,29)30/h10-12,15,19-20,32H,3-9,13-14H2,1-2H3,(H,31,33)/t20-,22+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCCCC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3232945, "pref_name": "A-(AMINOMETHYL)-4-METHOXYBENZYL ALCOHOL", "inchikey": "LQEPONWCAMNCOY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,9,11H,6,10H2,1H3", "smiles": "OC(C1=CC=C(OC)C=C1)CN"}, {"compound_id": 3442277, "pref_name": "2-CHLORO-4-FLUORO-5-(7-METHYL-4-OXO-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)PHENYL ETHYL CARBONATE", "inchikey": "PLOSMAPGOFAPQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClFN5O4/c1-3-24-14(23)25-11-5-10(9(16)4-8(11)15)21-13(22)7-6-17-20(2)12(7)18-19-21/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)Oc1cc(N2N=Nc3c(cnn3C)C2=O)c(F)cc1Cl"}, {"compound_id": 3436926, "pref_name": "6,6-DICYCLOHEPTYL-3-METHOXY-3-(4-(TRIFLUOROMETHOXY)PHENYL)-3,6-DIHYDRO-2H-PYRAN", "inchikey": "AMEHEQWYXUQYLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H37F3O3/c1-31-25(21-14-16-24(17-15-21)33-27(28,29)30)18-19-26(32-20-25,22-10-6-2-3-7-11-22)23-12-8-4-5-9-13-23/h14-19,22-23H,2-13,20H2,1H3", "smiles": "COC1(COC(C=C1)(C2CCCCCC2)C3CCCCCC3)c4ccc(OC(F)(F)F)cc4"}, {"compound_id": 3247996, "pref_name": "ARYLID", "inchikey": "PVWWOFBIYKSBEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2NO2/c14-8-1-4-10(5-2-8)16-13(18)11-7-9(15)3-6-12(11)17/h1-7,17H,(H,16,18)", "smiles": "Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3438677, "pref_name": "3,4,4A,5-TETRAHYDRO-3,9-DIMETHYLPYRIMIDO[1,6-A]BEZIMIDAZOL-1(2H)-THIONE", "inchikey": "RVLOSHMABBXVTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3S/c1-7-4-3-5-9-11(7)15-10(14-9)6-8(2)13-12(15)16/h3-5,8,10,14H,6H2,1-2H3,(H,13,16)", "smiles": "CC1CC2Nc3cccc(C)c3N2C(=S)N1"}, {"compound_id": 3226375, "pref_name": "DIETHYL {[(THIOPHEN-3-YL)AMINO]METHYLIDENE}PROPANEDIOATE", "inchikey": "MVTXURCRYVWETP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO4S/c1-3-16-11(14)10(12(15)17-4-2)7-13-9-5-6-18-8-9/h5-8,13H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(=CNC1=CSC=C1)C(=O)OCC"}, {"compound_id": 3254570, "pref_name": "2-(2-HYDROXYANILINO)ETHANOL", "inchikey": "VYHSWZULFYFDMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c10-6-5-9-7-3-1-2-4-8(7)11/h1-4,9-11H,5-6H2", "smiles": "OCCNc1c(O)cccc1"}, {"compound_id": 3237799, "pref_name": "2-(HEXADECYLMETHYLAMINO)PROPANOL", "inchikey": "GMIJAQKASIFZNY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(3)20(2)19-22/h20,22H,4-19H2,1-3H3", "smiles": "OCC(N(C)CCCCCCCCCCCCCCCC)C"}, {"compound_id": 3201809, "pref_name": "BROMOPHENYLMERCURY", "inchikey": "PUPHNPSAIJQNEE-UHFFFAOYSA-M", "inchi": "InChI=1/C6H5.BrH.Hg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1/rC6H5BrHg/c7-8-6-4-2-1-3-5-6/h1-5H", "smiles": "Br[Hg]c1ccccc1"}, {"compound_id": 3211245, "pref_name": "BENZOIC ACID, 2-(3-AMINO-4-CHLOROBENZOYL)-", "inchikey": "MQECGSWGDQIHHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,16H2,(H,18,19)", "smiles": "Nc1c(Cl)ccc(c1)C(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3456626, "pref_name": "4-METHYL-3-PHENYL-1-(2-(THIAZOLO[5,4-B]PYRIDIN-2-YL)PROPAN-2-YL)-1H-PYRROL-2(5H)-ONE", "inchikey": "RPSKRWTVUSXLSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3OS/c1-13-12-23(18(24)16(13)14-8-5-4-6-9-14)20(2,3)19-22-15-10-7-11-21-17(15)25-19/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3cccnc3s2)c4ccccc4"}, {"compound_id": 3245917, "pref_name": "3-(PHENYLSULPHONYL)PROPIONONITRILE", "inchikey": "OVZPZPVSUAKTCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2", "smiles": "O=S(=O)(CCC#N)c1ccccc1"}, {"compound_id": 3235568, "pref_name": "GLYCEROPHOSPHORIC ACID II", "inchikey": "DHCLVCXQIBBOPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2", "smiles": "[Ca++].OCC(CO)O[P]([O-])([O-])=O"}, {"compound_id": 3456377, "pref_name": "AZADIRACHTIN-B", "inchikey": "FTNJWQUOZFUQQJ-UZTPERQESA-N", "inchi": "InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1", "smiles": "COC(=O)[C@@]1(O)OC[C@@]23[C@@H](C[C@@H](OC(=O)C)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@H]12)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OC=C[C@]78O)[C@H]34)C(=O)OC)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3233152, "pref_name": "C16 ALCOHOL, PREDOMINATELY LINEAR 18 EO", "inchikey": "MJNMGVUBZLCPCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H106O19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-54-19-21-56-23-25-58-27-29-60-31-33-62-35-37-64-39-41-66-43-45-68-47-49-70-51-52-71-50-48-69-46-44-67-42-40-65-38-36-63-34-32-61-30-28-59-26-24-57-22-20-55-18-16-53/h53H,2-52H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3246365, "pref_name": "2-METHOXY-1-PROPANOL", "inchikey": "YTTFFPATQICAQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2/c1-4(3-5)6-2/h4-5H,3H2,1-2H3", "smiles": "COC(C)CO"}, {"compound_id": 3427201, "pref_name": "ETHYL 4-(3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY)-3-METHYLBENZOFURAN-2-CARBOXYLATE ", "inchikey": "VAKUOBVYGMAXIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO5/c1-6-23-18(22)17-12(2)16-14(8-7-9-15(16)25-17)24-11-13(21)10-20-19(3,4)5/h7-9,13,20-21H,6,10-11H2,1-5H3", "smiles": "CCOC(=O)c1oc2cccc(OCC(O)CNC(C)(C)C)c2c1C"}, {"compound_id": 3435083, "pref_name": "(CIS)-8-BUTYL-5-(6-CHLORO-PYRIDIN-3-YLMETHYL)-6-NITRO-1,2,3,3A,4,5,7,8,9,9B-DECAHYDRO-5,8,9A-TRIAZA-CYCLOPENTA[A]NAPHTHALENE", "inchikey": "DFEOAPLOJSLAQJ-IAGOWNOFSA-N", "inchi": "InChI=1S/C20H28ClN5O2/c1-2-3-9-23-13-18(26(27)28)20-24(11-15-7-8-19(21)22-10-15)12-16-5-4-6-17(16)25(20)14-23/h7-8,10,16-17H,2-6,9,11-14H2,1H3/t16-,17-/m1/s1", "smiles": "CCCCN1CN2[C@@H]3CCC[C@@H]3CN(Cc4ccc(Cl)nc4)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3240012, "pref_name": "3-[4,5-DIHYDRO-3-METHYL-4-[(4-METHYL-2-NITROPHENYL)AZO]-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONAMIDE", "inchikey": "QECWZSQQCHEKBD-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16N6O5S/c1-10-6-7-14(15(8-10)23(25)26)19-20-16-11(2)21-22(17(16)24)12-4-3-5-13(9-12)29(18,27)28/h3-9,16H,1-2H3,(H2,18,27,28)", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=C(C=C2[N+](=O)[O-])C)C3=CC=CC(=C3)S(=O)(=O)N"}, {"compound_id": 3208983, "pref_name": "C9-DATS", "inchikey": "OLFWXCLPJNCKDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3S/c1-3-4-5-12-7-6-11(2)14-9-8-13(10-15(12)14)19(16,17)18/h8-12H,3-7H2,1-2H3,(H,16,17,18)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2C)CCCC"}, {"compound_id": 3457141, "pref_name": "3-CYANO-N-(2,4-DICHLOROPHENYL)BENZENESULFONAMIDE", "inchikey": "SEBSYAZNNZRODP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2N2O2S/c14-10-4-5-13(12(15)7-10)17-20(18,19)11-3-1-2-9(6-11)8-16/h1-7,17H", "smiles": "Clc1ccc(NS(=O)(=O)c2cccc(c2)C#N)c(Cl)c1"}, {"compound_id": 3448414, "pref_name": "BENZYL N-DIPHENYLPHOSPHOROTHIOYL-P,P-DIPHENYLPHOSPHINIMIDOTHIOATE", "inchikey": "LJIXJRLAGPEONP-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H27NP2S2/c35-33(28-18-8-2-9-19-28,29-20-10-3-11-21-29)32-34(30-22-12-4-13-23-30,31-24-14-5-15-25-31)36-26-27-16-6-1-7-17-27/h1-25H,26H2", "smiles": "S=P(N=P(SCc1ccccc1)(c2ccccc2)c3ccccc3)(c4ccccc4)c5ccccc5"}, {"compound_id": 3259898, "pref_name": "2-CHLORO-1,1,1,2,3,3-HEXAFLUORO-3-[(TRIFLUOROVINYL)OXY]PROPANE", "inchikey": "OLZWAIIFDODWMH-UHFFFAOYSA-N", "inchi": "InChI=1/C5ClF9O/c6-3(10,4(11,12)13)5(14,15)16-2(9)1(7)8", "smiles": "FC(F)=C(F)OC(F)(F)C(F)(Cl)C(F)(F)F"}, {"compound_id": 3224075, "pref_name": "2,4,6-OCTATRIENE, 2,6-DIMETHYL-, (4E,6E)-", "inchikey": "GQVMHMFBVWSSPF-SOYUKNQTSA-N", "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+", "smiles": "C/C=C(C)/C=C/C=C(C)C"}, {"compound_id": 3244024, "pref_name": "3-ETHYLAMINO-4-METHYLPHENOL", "inchikey": "CTGSQPRDMHCIMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-3-10-9-6-8(11)5-4-7(9)2/h4-6,10-11H,3H2,1-2H3", "smiles": "CCNc1cc(O)ccc1C.CCNc2cc(O)ccc2C.O[S](O)(=O)=O"}, {"compound_id": 3431273, "pref_name": "2,2-DIMETHYL-1-PROPANOL", "inchikey": "KPSSIOMAKSHJJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3", "smiles": "CC(C)(C)CO"}, {"compound_id": 3438253, "pref_name": "3,5-BIS(4-METHYLPHENYL)-1-PHENYL-4,5-DIHYDRO-1HPYRAZOLE", "inchikey": "QYQFEUWSHBUNLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2/c1-17-8-12-19(13-9-17)22-16-23(20-14-10-18(2)11-15-20)25(24-22)21-6-4-3-5-7-21/h3-15,23H,16H2,1-2H3", "smiles": "Cc1ccc(cc1)C2CC(=NN2c3ccccc3)c4ccc(C)cc4"}, {"compound_id": 3455673, "pref_name": "N-(BENZYLOXY)-2-(2-CHLOROETHYLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "QOXVYLDJENXIOM-LFIBNONCSA-N", "inchi": "InChI=1S/C12H12ClN3O2/c13-6-7-15-12(17)11(8-14)16-18-9-10-4-2-1-3-5-10/h1-5H,6-7,9H2,(H,15,17)/b16-11+", "smiles": "ClCCNC(=O)\\C(=N\\OCc1ccccc1)\\C#N"}, {"compound_id": 3242819, "pref_name": "1-(4-HYDROXY-2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE", "inchikey": "UPRXEFYRIACHQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3", "smiles": "O=C(C=CC)C1=C(C)CC(O)CC1(C)C"}, {"compound_id": 3252673, "pref_name": "3,5-DIHYDROXY-4,4-DIMETHYLCYCLOHEXA-2,5-DIEN-1-ONE", "inchikey": "ZITLVRQXJUFZOO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4,10-11H,1-2H3", "smiles": "O=C1C=C(O)C(C(O)=C1)(C)C"}, {"compound_id": 3433110, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-(3-(TRIFLUOROMETHYL)PHENYL)ETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "BGBKXKPWYOCEAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26F4N4O2S/c1-15-11-12-20(14-21(15)27)34(25(36)23-16(2)32-33-37-23)22(24(35)31-19-9-4-3-5-10-19)17-7-6-8-18(13-17)26(28,29)30/h6-8,11-14,19,22H,3-5,9-10H2,1-2H3,(H,31,35)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3cccc(c3)C(F)(F)F)C(=O)c4snnc4C"}, {"compound_id": 3211409, "pref_name": "N-(AMINOCARBONYL)METHACRYLAMIDE", "inchikey": "CZGXZAVXMRSVLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O2/c1-3(2)4(8)7-5(6)9/h1H2,2H3,(H3,6,7,8,9)", "smiles": "CC(=C)C(=O)NC(=O)N"}, {"compound_id": 3451381, "pref_name": "2-(6-METHOXYNAPHTHALEN-2-YL)-N-(4-METHYLPHENYL)-PROPIONAMIDE", "inchikey": "BRHBODWRQKGMTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO2/c1-14-4-9-19(10-5-14)22-21(23)15(2)16-6-7-18-13-20(24-3)11-8-17(18)12-16/h4-13,15H,1-3H3,(H,22,23)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)Nc3ccc(C)cc3"}, {"compound_id": 3258625, "pref_name": "N,N-DIDECYL-N-METHYLDECAN-1-AMINIUM BROMIDE", "inchikey": "NACZPBOVCXPUJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H66N/c1-5-8-11-14-17-20-23-26-29-32(4,30-27-24-21-18-15-12-9-6-2)31-28-25-22-19-16-13-10-7-3/h5-31H2,1-4H3/q+1", "smiles": "[Br-].CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3246641, "pref_name": "BICYCLO[2.2.1]HEPTANE-2-CARBONITRILE, 1,3-DIMETHYL-", "inchikey": "BDYGNAKOXIGYCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-7-8-3-4-10(2,5-8)9(7)6-11/h7-9H,3-5H2,1-2H3", "smiles": "CC1C2CCC(C)(C2)C1C#N"}, {"compound_id": 2123259, "pref_name": "BUSULFAN", "inchikey": "COVZYZSDYWQREU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3", "smiles": "CS(=O)(=O)OCCCCOS(C)(=O)=O"}, {"compound_id": 3430087, "pref_name": "6,6-DIMETHYL-2-(2-PROPOXYETHYL)BICYCLO[3.1.1]HEPT-2-ENE", "inchikey": "WTSLBPFZKIMMLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O/c1-4-8-15-9-7-11-5-6-12-10-13(11)14(12,2)3/h5,12-13H,4,6-10H2,1-3H3", "smiles": "CCCOCCC1=CCC2CC1C2(C)C"}, {"compound_id": 3245580, "pref_name": "DIFLOXACIN", "inchikey": "NOCJXYPHIIZEHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)", "smiles": "CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F"}, {"compound_id": 3202193, "pref_name": "BUTYL TRIFLUOROACETATE", "inchikey": "CLDYDTBRUJPBGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3", "smiles": "CCCCOC(=O)C(F)(F)F"}, {"compound_id": 3201761, "pref_name": "(1-~13~C)ANILINE", "inchikey": "PAYRUJLWNCNPSJ-PTQBSOBMSA-N", "inchi": "InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i6+1", "smiles": "N[13C]1=CC=CC=C1"}, {"compound_id": 3248497, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-HEPTADECAOXATRIHEXACONTAN-1-OL", "inchikey": "QRGYUDOXWYOHFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H94O18/c1-2-3-4-5-6-7-8-9-10-11-13-48-15-17-50-19-21-52-23-25-54-27-29-56-31-33-58-35-37-60-39-41-62-43-45-64-46-44-63-42-40-61-38-36-59-34-32-57-30-28-55-26-24-53-22-20-51-18-16-49-14-12-47/h47H,2-46H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3230307, "pref_name": "3-MORPHOLINO-2-(3,4,5-TRIMETHOXYBENZYL)ACRYLONITRILE", "inchikey": "COJLXRBNOHYGDQ-WYMLVPIESA-N", "inchi": "InChI=1/C17H22N2O4/c1-20-15-9-13(10-16(21-2)17(15)22-3)8-14(11-18)12-19-4-6-23-7-5-19/h9-10,12H,4-8H2,1-3H3", "smiles": "N#CC(=CN1CCOCC1)CC2=CC(OC)=C(OC)C(OC)=C2"}, {"compound_id": 3194830, "pref_name": "INDOLE-3-ACETIC ACID ETHYL ESTER", "inchikey": "HUDBDWIQSIGUDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3", "smiles": "CCOC(=O)Cc1c[nH]c2c1cccc2"}, {"compound_id": 3458256, "pref_name": "MORPHOLIN-4-YL-[1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOL-4-YL]METHANONE", "inchikey": "YPDJPFSOJWOWAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O2/c24-19(22-9-11-25-12-10-22)17-14-23(16-6-2-1-3-7-16)21-18(17)15-5-4-8-20-13-15/h1-8,13-14H,9-12H2", "smiles": "O=C(N1CCOCC1)c2cn(nc2c3cccnc3)c4ccccc4"}, {"compound_id": 3437556, "pref_name": "5-((2,4-DIMETHOXYPHENYLAMINO)(HEPTAN-2-YL(4-ISOBUTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "LRDGJZZZXIOMCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H46N2O6/c1-9-10-11-12-23(4)35(21-25-15-13-24(14-16-25)19-22(2)3)30(29-31(36)40-33(5,6)41-32(29)37)34-27-18-17-26(38-7)20-28(27)39-8/h13-18,20,22-23,34H,9-12,19,21H2,1-8H3", "smiles": "CCCCCC(C)N(Cc1ccc(CC(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(OC)cc3OC"}, {"compound_id": 3434339, "pref_name": "4-(4-METHOXYBENZYLIDENEAMINO)-1-((4-(4-METHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "ZPDHZIHDWQDQAR-LGJNPRDNSA-N", "inchi": "InChI=1S/C21H23F3N8OS/c1-15-7-8-25-19(27-15)30-11-9-29(10-12-30)14-31-20(34)32(18(28-31)21(22,23)24)26-13-16-3-5-17(33-2)6-4-16/h3-8,13H,9-12,14H2,1-2H3/b26-13+", "smiles": "COc1ccc(\\C=N\\N2C(=S)N(CN3CCN(CC3)c4nccc(C)n4)N=C2C(F)(F)F)cc1"}, {"compound_id": 3458614, "pref_name": "2-(ETHYLSULFANYL)-3H,4H-IMIDAZO[4,5-B]INDOLE", "inchikey": "KWHYJGPGUZOSBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3S/c1-2-15-11-13-9-7-5-3-4-6-8(7)12-10(9)14-11/h3-6,12H,2H2,1H3,(H,13,14)", "smiles": "CCSc1nc2c3ccccc3[nH]c2[nH]1"}, {"compound_id": 3258017, "pref_name": "6-OCTENENITRILE, 7-METHYL-3-METHYLENE-", "inchikey": "IZDWRAMQIRMQIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5H,3-4,6-7H2,1-2H3", "smiles": "CC(=CCCC(=C)CC#N)C"}, {"compound_id": 3215424, "pref_name": "BENZENE, 1,3-DICHLORO-5-NITRO-", "inchikey": "RNABGKOKSBUFHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H", "smiles": "[O-][N+](=O)c1cc(Cl)cc(Cl)c1"}, {"compound_id": 3199505, "pref_name": "10,10-DIMETHYL-2,6-BIS(METHYLENE)BICYCLO[7.2.0]UNDECAN-5-OL", "inchikey": "CIIYOYPOMGIECX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-14,16H,1-2,5-9H2,3-4H3", "smiles": "OC1C(=C)CCC2C(C(=C)CC1)CC2(C)C"}, {"compound_id": 3224638, "pref_name": "4-ISOPROPYL-5,5-DIMETHYL-1,3-DIOXANE", "inchikey": "KBYHWUXTLMRZHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-7(2)8-9(3,4)5-10-6-11-8/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)C1OCOCC1(C)C"}, {"compound_id": 3451522, "pref_name": "(E)-1-(6'-HYDROXY-1',3'-DIMETHYL-1',2',3',4'-TETRAHYDRO-2',4'-DIOXOPYRIMIDIN-5'-YL)-3-[-P-{(1''-(P-FLOUROPHENYL)-1H-1'',2'',3''-TRIAZOL-4''-YL)METHOXY}PHENYL]-PROP-2-ENE-1-ONE", "inchikey": "GXUGACXDUUQSQK-LFYBBSHMSA-N", "inchi": "InChI=1S/C24H20FN5O5/c1-28-22(32)21(23(33)29(2)24(28)34)20(31)12-5-15-3-10-19(11-4-15)35-14-17-13-30(27-26-17)18-8-6-16(25)7-9-18/h3-13,32H,14H2,1-2H3/b12-5+", "smiles": "CN1C(=C(C(=O)\\C=C\\c2ccc(OCc3cn(nn3)c4ccc(F)cc4)cc2)C(=O)N(C)C1=O)O"}, {"compound_id": 3196828, "pref_name": "TROPABAZATE", "inchikey": "SGSSRQHQTWWMIF-QYJAPNMZSA-N", "inchi": "InChI=1S/C15H19N3O4/c16-17-14(19)21-13-8-10-6-7-11(9-13)18(10)15(20)22-12-4-2-1-3-5-12/h1-5,10-11,13H,6-9,16H2,(H,17,19)/t10-,11+,13?", "smiles": "NNC(=O)OC1C[C@H]2CC[C@@H](C1)N2C(=O)Oc3ccccc3"}, {"compound_id": 3241828, "pref_name": "PHENYLETHYL ISOCYANATE", "inchikey": "HACRKYQRZABURO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2", "smiles": "O=C=NCCc1ccccc1"}, {"compound_id": 3458938, "pref_name": "RAC-2-(E)-(4-METHYL)BENZYLIDENE-6-(N-METHYL-N-(P-TOLYL))AMINOMETHYL-1-(3-METHOXY)PHENYLCYCLOHEXANOL", "inchikey": "RKZBDFIGGWSSCP-NCELDCMTSA-N", "inchi": "InChI=1S/C30H35NO2/c1-22-11-15-24(16-12-22)19-25-7-5-9-27(21-31(3)28-17-13-23(2)14-18-28)30(25,32)26-8-6-10-29(20-26)33-4/h6,8,10-20,27,32H,5,7,9,21H2,1-4H3/b25-19+", "smiles": "COc1cccc(c1)C2(O)C(CN(C)c3ccc(C)cc3)CCC/C/2=C\\c4ccc(C)cc4"}, {"compound_id": 3237678, "pref_name": "(+)-BIOTIN N-HYDROXYSUCCINIMIDE ESTER", "inchikey": "YMXHPSHLTSZXKH-RVBZMBCESA-N", "inchi": "InChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21)/t8-,9-,13-/m0/s1", "smiles": "O=C(ON1C(=O)CCC1=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=N2)O"}, {"compound_id": 3223912, "pref_name": "BIS(2-HYDROXYETHYL) GLUTARATE", "inchikey": "IDLCDDZNXSUZGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O6/c10-4-6-14-8(12)2-1-3-9(13)15-7-5-11/h10-11H,1-7H2", "smiles": "OCCOC(=O)CCCC(=O)OCCO"}, {"compound_id": 3437332, "pref_name": "2-(2-HYDROXYPHENYL)-3-METHYL-4H-CHROMEN-4-ONE", "inchikey": "FPNKIQYTGDLQLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-10-15(18)12-7-3-5-9-14(12)19-16(10)11-6-2-4-8-13(11)17/h2-9,17H,1H3", "smiles": "CC1=C(Oc2ccccc2C1=O)c3ccccc3O"}, {"compound_id": 3432407, "pref_name": "SID46501371 ", "inchikey": "MQPVZQCECCHXDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N3O3S/c1-5-7-9-23-21(26)19-18(14-29-17-12-15(3)11-16(4)13-17)25-28-20(19)22(27)24-10-8-6-2/h11-13H,5-10,14H2,1-4H3,(H,23,26)(H,24,27)", "smiles": "CCCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCCCC"}, {"compound_id": 3213006, "pref_name": "1,2-BIS(PHENYLTHIO)ETHANE", "inchikey": "MHCVYAFXPIMYRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14S2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2", "smiles": "C(CSc1ccccc1)Sc1ccccc1"}, {"compound_id": 3227764, "pref_name": "HEPTADECANAL", "inchikey": "PIYDVAYKYBWPPY-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3", "smiles": "O=CCCCCCCCCCCCCCCCC"}, {"compound_id": 3428678, "pref_name": "3-FORMYLINDOLE", "inchikey": "OLNJUISKUQQNIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H", "smiles": "O=Cc1c[nH]c2ccccc12"}, {"compound_id": 3241068, "pref_name": "N-(1-METHYLHEPTYL)-N'-PHENYL-1,4-BENZENEDIAMINE", "inchikey": "JQTYAZKTBXWQOM-UHFFFAOYNA-N", "inchi": "InChI=1S/C20H28N2/c1-3-4-5-7-10-17(2)21-19-13-15-20(16-14-19)22-18-11-8-6-9-12-18/h6,8-9,11-17,21-22H,3-5,7,10H2,1-2H3/t17-/m0/s1", "smiles": "CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3249951, "pref_name": "4-(CHLOROMETHYL)-5-METHYL-2H-1,3-DIOXOL-2-ONE", "inchikey": "QCLFSYYUWPUWQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClO3/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3", "smiles": "Cc1oc(=O)oc1CCl"}, {"compound_id": 3455735, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-2-METHYLPHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "SPBJXLWQXCZLCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25Cl2IN2O4/c1-14-12-15(32-11-10-19(24)25)8-9-18(14)27-21(29)16-6-5-7-17(26)20(16)22(30)28-23(2,3)13-31-4/h5-10,12H,11,13H2,1-4H3,(H,27,29)(H,28,30)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2C"}, {"compound_id": 3440911, "pref_name": "2-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)MALONONITRILE", "inchikey": "MVBZDLTZMNTKNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClN5/c13-11-2-1-9(7-17-11)8-18-4-3-16-12(18)10(5-14)6-15/h1-2,7,16H,3-4,8H2", "smiles": "Clc1ccc(CN2CCNC2=C(C#N)C#N)cn1"}, {"compound_id": 3213388, "pref_name": "STERIGMATOCYSTIN", "inchikey": "UTSVPXMQSFGQTM-UHFFFAOYNA-N", "inchi": "InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3", "smiles": "COc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c(=O)c1c(o2)cccc1O"}, {"compound_id": 3208606, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[[(5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL]OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "WBWCSRRUQKSEDJ-YYPWBVRDSA-N", "inchi": "InChI=1S/C34H39NO8/c36-29-30(37)32(33(39)40)43-34(31(29)38)42-25-13-15-27-23(20-25)10-14-26(21-6-2-1-3-7-21)28(27)22-8-11-24(12-9-22)41-19-18-35-16-4-5-17-35/h1-3,6-9,11-13,15,20,26,28-32,34,36-38H,4-5,10,14,16-19H2,(H,39,40)/t26-,28+,29+,30+,31-,32+,34?/m1/s1", "smiles": "c1ccc(cc1)[C@H]1CCc2cc(ccc2[C@H]1c1ccc(cc1)OCCN1CCCC1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3228125, "pref_name": "2-CHLOROETHYL 4-[BIS(2-CHLOROETHYL)AMINO]PHENYLBUTYRATE", "inchikey": "XKPZBHISWJRFSN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22Cl3NO2/c17-8-11-20(12-9-18)15-6-2-1-4-14(15)5-3-7-16(21)22-13-10-19/h1-2,4,6H,3,5,7-13H2", "smiles": "O=C(OCCCl)CCCC=1C=CC=CC1N(CCCl)CCCl"}, {"compound_id": 3431720, "pref_name": "ELCOSANOIC ACID", "inchikey": "VKOBVWXKNCXXDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)", "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3220922, "pref_name": "2-ETHYL-2-[[(1-OXODECYL)OXY]METHYL]-1,3-PROPANEDIYL DIDECANOATE", "inchikey": "QQGBDFMKLXCNHD-UHFFFAOYSA-N", "inchi": "InChI=1/C36H68O6/c1-5-9-12-15-18-21-24-27-33(37)40-30-36(8-4,31-41-34(38)28-25-22-19-16-13-10-6-2)32-42-35(39)29-26-23-20-17-14-11-7-3/h5-32H2,1-4H3", "smiles": "O=C(OCC(COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCC)CC)CCCCCCCCC"}, {"compound_id": 3255053, "pref_name": "N,N'-BIS(VINYLSULFONYLACETYL)ETHYLENEDIAMINE", "inchikey": "QWZOJDWOQYTACD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O6S2/c1-3-19(15,16)7-9(13)11-5-6-12-10(14)8-20(17,18)4-2/h3-4H,1-2,5-8H2,(H,11,13)(H,12,14)", "smiles": "C=CS(=O)(=O)CC(=O)NCCNC(=O)CS(=O)(=O)C=C"}, {"compound_id": 3245350, "pref_name": "CAPROLACTONE", "inchikey": "PAPBSGBWRJIAAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2", "smiles": "O=C1CCCCCO1"}, {"compound_id": 3203935, "pref_name": "1-AZA-4,6-DIOXABICYCLO(3.3.0)OCTANE", "inchikey": "LTMRLZSHHUFQDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO2/c1-3-7-5-6(1)2-4-8-5/h5H,1-4H2", "smiles": "C1CN2CCOC2O1"}, {"compound_id": 3453492, "pref_name": "2-((6-CHLOROPYRIDIN-3-YL)METHOXY)-N-(PYRIDIN-2-YL)BENZAMIDE", "inchikey": "OEUSSMMGHIRVES-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN3O2/c19-16-9-8-13(11-21-16)12-24-15-6-2-1-5-14(15)18(23)22-17-7-3-4-10-20-17/h1-11H,12H2,(H,20,22,23)", "smiles": "Clc1ccc(COc2ccccc2C(=O)Nc3ccccn3)cn1"}, {"compound_id": 3248594, "pref_name": "2-(2,6-DIMETHYLHEPT-5-ENYL)-4-METHYL-1,3-DIOXOLANE", "inchikey": "LSKGUOZAKOLOMT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-10(2)6-5-7-11(3)8-13-14-9-12(4)15-13/h6,11-13H,5,7-9H2,1-4H3", "smiles": "O1CC(OC1CC(C)CCC=C(C)C)C"}, {"compound_id": 3221002, "pref_name": "DIHYDRO-3-(2-TETRADECENYL)FURAN-2,5-DIONE", "inchikey": "UCXPNVVUUNXKPX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17(19)21-18(16)20/h12-13,16H,2-11,14-15H2,1H3", "smiles": "O=C1OC(=O)C(CC=CCCCCCCCCCCC)C1"}, {"compound_id": 2128716, "pref_name": "YOHIMBINE", "inchikey": "BLGXFZZNTVWLAY-SCYLSFHTSA-N", "inchi": "InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1", "smiles": "COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O"}, {"compound_id": 3433910, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2,6-DIETHYLPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "WSCIUWZVPASXEN-WMBONIIHSA-N", "inchi": "InChI=1S/C20H23ClN6O2/c1-3-15-6-5-7-16(4-2)18(15)24-25-20(27(28)29)19-22-10-11-26(19)13-14-8-9-17(21)23-12-14/h5-9,12,22H,3-4,10-11,13H2,1-2H3/b20-19+,25-24+", "smiles": "CCc1cccc(CC)c1N=N\\C(=C/2\\NCCN2Cc3ccc(Cl)nc3)\\[N+](=O)[O-]"}, {"compound_id": 3222404, "pref_name": "4-(BENZYLOXY)-A-[[TERT-BUTYLAMINO]METHYL]-M-XYLENE-A,A'-DIOL", "inchikey": "ICDQPCBDGAHBGG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H27NO3/c1-20(2,3)21-12-18(23)16-9-10-19(17(11-16)13-22)24-14-15-7-5-4-6-8-15/h4-11,18,21-23H,12-14H2,1-3H3", "smiles": "OCC1=CC(=CC=C1OCC=2C=CC=CC2)C(O)CNC(C)(C)C"}, {"compound_id": 3439740, "pref_name": "ETHYL-2-METHYL-4-(4-METHOXY PHENYL)-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE-3-CARBOXYLATE", "inchikey": "KBEGBFRVJDPUOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O3S/c1-4-26-20(24)18-13(2)22-21-23(16-7-5-6-8-17(16)27-21)19(18)14-9-11-15(25-3)12-10-14/h5-12,19H,4H2,1-3H3", "smiles": "CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c4ccc(OC)cc4"}, {"compound_id": 3434035, "pref_name": "BUTYL 6-(4-CHLOROBUTANOYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "TZXOPZFYPIYCCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O3/c1-2-3-13-27-21(26)15-8-5-10-17-20(15)24-16-9-4-7-14(19(16)23-17)18(25)11-6-12-22/h4-5,7-10H,2-3,6,11-13H2,1H3", "smiles": "CCCCOC(=O)c1cccc2nc3c(cccc3nc12)C(=O)CCCCl"}, {"compound_id": 3210874, "pref_name": "CRISNATOL", "inchikey": "SBRXTSOCZITGQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23NO2/c1-23(14-25,15-26)24-13-17-12-22-18-7-3-2-6-16(18)10-11-21(22)20-9-5-4-8-19(17)20/h2-12,24-26H,13-15H2,1H3", "smiles": "CC(CO)(CO)NCc1cc2c3ccccc3ccc2c4ccccc14"}, {"compound_id": 3431428, "pref_name": "N-HYDROXY-4-(3-(PHENYLSULFONYL)PROPYL)BENZAMIDE", "inchikey": "AODHHUCBDOFHHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO4S/c18-16(17-19)14-10-8-13(9-11-14)5-4-12-22(20,21)15-6-2-1-3-7-15/h1-3,6-11,19H,4-5,12H2,(H,17,18)", "smiles": "ONC(=O)c1ccc(CCCS(=O)(=O)c2ccccc2)cc1"}, {"compound_id": 3258934, "pref_name": "4-BENZYLOXYPHENYLACETIC ACID", "inchikey": "XJHGAJLIKDAOPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)", "smiles": "OC(=O)Cc1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3442533, "pref_name": "1-METHYL-3-PHENETHYL-1-(((1R,2S)-1-(4-(TRIFLUOROMETHYL)PHENOXY)-1,2,3,4-TETRAHYDRONAPHTHALEN-2-YL)METHYL)UREA", "inchikey": "QKHVMZUZHVIJNE-BKMJKUGQSA-N", "inchi": "InChI=1S/C28H29F3N2O2/c1-33(27(34)32-18-17-20-7-3-2-4-8-20)19-22-12-11-21-9-5-6-10-25(21)26(22)35-24-15-13-23(14-16-24)28(29,30)31/h2-10,13-16,22,26H,11-12,17-19H2,1H3,(H,32,34)/t22-,26+/m0/s1", "smiles": "CN(C[C@@H]1CCc2ccccc2[C@@H]1Oc3ccc(cc3)C(F)(F)F)C(=O)NCCc4ccccc4"}, {"compound_id": 3223896, "pref_name": "SKI 2053R", "inchikey": "UUOFRXDFODYHPC-RNFRBKRXSA-N", "inchi": "InChI=1S/C8H18N2O2/c1-5(2)8-11-6(3-9)7(4-10)12-8/h5-8H,3-4,9-10H2,1-2H3/t6-,7-/m1/s1", "smiles": "[Pt++].CC(C)C1O[C@H](CN)[C@@H](CN)O1.[O-]C(=O)CC([O-])=O"}, {"compound_id": 3457758, "pref_name": "5-METHOXY-1'-{[5-(TRIFLUOROMETHYL)-2-FURYL]METHYL}SPIRO[FURO[3,2-B]PYRIDINE-3,3'-INDOL]-2'(1'H)-ONE", "inchikey": "KFNVAIUTZXCDKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15F3N2O4/c1-28-17-9-7-15-18(25-17)20(11-29-15)13-4-2-3-5-14(13)26(19(20)27)10-12-6-8-16(30-12)21(22,23)24/h2-9H,10-11H2,1H3", "smiles": "COc1ccc2OCC3(C(=O)N(Cc4oc(cc4)C(F)(F)F)c5ccccc35)c2n1"}, {"compound_id": 3449017, "pref_name": "1-BENZYL-3-((2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "HOCKLGZDTABYEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO4/c23-20(16-8-9-18-19(13-16)26-12-11-25-18)17-7-4-10-22(21(17)24)14-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17,20,23H,4,7,10-12,14H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccc4OCCOc4c3"}, {"compound_id": 3251949, "pref_name": "(E)-3-METHYL-2-(PENT-2-ENYL)CYCLOPENT-2-EN-1-ONE", "inchikey": "XMLSXPIVAXONDL-SNAWJCMRSA-N", "inchi": "InChI=1/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3", "smiles": "CCC=CCC1=C(C)CCC1=O"}, {"compound_id": 3454173, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-((6-PROPOXYPYRIDIN-3-YL)METHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "SUJMNIYFPIZRTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN4O2/c1-4-8-23-13-7-6-11(9-18-13)10-19-16(22)15-14(17)12(5-2)20-21(15)3/h6-7,9H,4-5,8,10H2,1-3H3,(H,19,22)", "smiles": "CCCOc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cn1"}, {"compound_id": 2124249, "pref_name": "IDOXURIDINE", "inchikey": "XQFRJNBWHJMXHO-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I"}, {"compound_id": 2324585, "pref_name": "TEREVALEFIM", "inchikey": "FOHWAQGURRYJFK-ONEGZZNKSA-N", "inchi": "InChI=1S/C9H8N2S/c1-2-9(12-7-1)4-3-8-5-6-10-11-8/h1-7H,(H,10,11)/b4-3+", "smiles": "C(=C/c1cccs1)\\c1cc[nH]n1"}, {"compound_id": 3257286, "pref_name": "DOXAPROST ", "inchikey": "KTEHTTNELUAQFC-WJGHPKKGSA-N", "inchi": "InChI=1S/C21H36O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h14,16-18,25H,3-13,15H2,1-2H3,(H,23,24)/b16-14+/t17-,18-,21?/m1/s1", "smiles": "OC(C)(/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(O)=O)CCCCC"}, {"compound_id": 3202607, "pref_name": "DISODIUM 2-[(2-HYDROXYNAPHTHYL)AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "AZMFCRZJELRHQH-UHFFFAOYSA-L", "inchi": "InChI=1/C20H14N2O7S2.2Na/c23-17-11-8-12-4-1-2-5-13(12)19(17)22-21-16-10-9-14-15(20(16)31(27,28)29)6-3-7-18(14)30(24,25)26;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)c4cccc3c4ccc(N=Nc1c2ccccc2ccc1O)c3S([O-])(=O)=O"}, {"compound_id": 3208603, "pref_name": "2,5-DITHIOBIUREA", "inchikey": "KCOYHFNCTWXETP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N4S2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8)", "smiles": "NC(=S)NNC(=S)N"}, {"compound_id": 3195104, "pref_name": "5-(PHENYLAZO)SALICYLIC ACID", "inchikey": "JHDYSXXPQIFFJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10N2O3/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)", "smiles": "O=C(O)c1cc(ccc1O)N=Nc2ccccc2"}, {"compound_id": 3236051, "pref_name": "7-METHOXYBENZO-1,3-DIOXOLE-5-ETHYLAMINE", "inchikey": "ORXQUAPZHKCCAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-12-8-4-7(2-3-11)5-9-10(8)14-6-13-9/h4-5H,2-3,6,11H2,1H3", "smiles": "COc1c2OCOc2cc(CCN)c1"}, {"compound_id": 3200362, "pref_name": "1,4-ANHYDRORIBITOL", "inchikey": "KZVAAIRBJJYZOW-LMVFSUKVSA-N", "inchi": "InChI=1S/C5H10O4/c6-1-4-5(8)3(7)2-9-4/h3-8H,1-2H2/t3-,4+,5+/m0/s1", "smiles": "OCC1OCC(O)C1O"}, {"compound_id": 2126400, "pref_name": "DARIFENACIN", "inchikey": "HXGBXQDTNZMWGS-RUZDIDTESA-N", "inchi": "InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1", "smiles": "NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1"}, {"compound_id": 2125524, "pref_name": "TRIFAROTENE", "inchikey": "MFBCDACCJCDGBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33)", "smiles": "CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1"}, {"compound_id": 3451535, "pref_name": "6-AMINO-4-(3-(4-FLUOROPHENYL)-6-IODO-4-OXO-3, 4-DIHYDROQUINAZOLIN-2-YL)-1-(2-ETHOXYPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3,5-DICARBONITRILE", "inchikey": "VSMDJTONMAINBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18FIN6O3/c1-2-40-24-6-4-3-5-23(24)37-26(34)20(14-32)25(21(15-33)29(37)39)27-35-22-12-9-17(31)13-19(22)28(38)36(27)18-10-7-16(30)8-11-18/h3-13H,2,34H2,1H3", "smiles": "CCOc1ccccc1N2C(=C(C#N)C(=C(C#N)C2=O)C3=Nc4ccc(I)cc4C(=O)N3c5ccc(F)cc5)N"}, {"compound_id": 3233821, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[4-[(5-METHYL-1,2-OXAZOL-3-YL)SULFAMOYL]ANILINO]OXANE-2-CARBOXYLIC ACID", "inchikey": "MZRHXWAVHGYGKI-OFBDQPAMSA-N", "inchi": "InChI=1S/C16H19N3O9S/c1-7-6-10(18-28-7)19-29(25,26)9-4-2-8(3-5-9)17-15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,17,20-22H,1H3,(H,18,19)(H,23,24)/t11-,12-,13+,14-,15?/m0/s1", "smiles": "Cc1cc(no1)NS(=O)(=O)c1ccc(cc1)NC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3248402, "pref_name": "3H-NAPHTHO[1,2,3-DE]QUINOLINE-1-CARBOXYLIC ACID, 6-BROMO-2,7-DIHYDRO-4-METHYL-2,7-DIOXO-, ETHYL ESTER", "inchikey": "UPPWYHBZBLCPDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14BrNO4/c1-3-26-20(25)16-13-10-6-4-5-7-11(10)18(23)14-12(21)8-9(2)17(15(13)14)22-19(16)24/h4-8H,3H2,1-2H3,(H,22,24)", "smiles": "CCOC(=O)c1c2c3c(cccc3)c(=O)c3c2c([nH]c1=O)c(C)cc3Br"}, {"compound_id": 3206857, "pref_name": "NAPHTHALENE, 2-BROMO-", "inchikey": "APSMUYYLXZULMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Br/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H", "smiles": "Brc1ccc2ccccc2c1"}, {"compound_id": 3259352, "pref_name": "BENAZOLIN-ETHYL", "inchikey": "WQRCEBAZAUAUQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3", "smiles": "CCOC(=O)Cn1c2c(Cl)cccc2sc1=O"}, {"compound_id": 2127586, "pref_name": "ODANACATIB", "inchikey": "FWIVDMJALNEADT-SFTDATJTSA-N", "inchi": "InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1", "smiles": "CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1"}, {"compound_id": 3456853, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)-6-IODOBENZOIC ACID", "inchikey": "ZKIGNJMVACVDBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11IN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Sc2cccc(I)c2C(=O)O)n1"}, {"compound_id": 3198467, "pref_name": "NESAPIDIL", "inchikey": "FYKZHAJQLBLBJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4O4/c1-17-24-25-23(31-17)18-6-5-7-20(14-18)30-16-19(28)15-26-10-12-27(13-11-26)21-8-3-4-9-22(21)29-2/h3-9,14,19,28H,10-13,15-16H2,1-2H3", "smiles": "COc1ccccc1N2CCN(CC2)CC(O)COc3cccc(c3)c4oc(C)nn4"}, {"compound_id": 3237932, "pref_name": "3-METHYLBIPHENYL", "inchikey": "NPDIDUXTRAITDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H3", "smiles": "Cc1cc(ccc1)c1ccccc1"}, {"compound_id": 3223091, "pref_name": "4-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE HYDROCHLORIDE", "inchikey": "POGWXTJNUCZEPR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13N.ClH/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;/h1-6,12H,7-9H2;1H", "smiles": "Cl.C=1C=CC(=CC1)C2=CCNCC2"}, {"compound_id": 3253684, "pref_name": "4-[10,11-DIHYDRO-8-(METHYLTHIO)DIBENZO[B,F]THIEPIN-10-YL]PIPERAZINIUM METHANESULPHONATE", "inchikey": "IJPIXRWVNSSPHP-UHFFFAOYSA-N", "inchi": "InChI=1/C19H22N2S2.CH4O3S/c1-22-15-6-7-19-16(13-15)17(21-10-8-20-9-11-21)12-14-4-2-3-5-18(14)23-19;1-5(2,3)4/h2-7,13,17,20H,8-12H2,1H3;1H3,(H,2,3,4)", "smiles": "O=S(=O)([O-])C.S1C=2C=CC=CC2CC(C3=CC(SC)=CC=C13)N4CC[NH2+]CC4"}, {"compound_id": 3460150, "pref_name": "1-AMINO-3-[2-(4-PHENOXY)QUINOLIN-3-YL]-7-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "OOFZKECELRZBSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18N6O/c1-17-11-12-25-24(13-17)33-28-22(16-31)26(21(15-30)27(32)35(25)28)20-14-18-7-5-6-10-23(18)34-29(20)36-19-8-3-2-4-9-19/h2-14H,32H2,1H3", "smiles": "Cc1ccc2c(c1)nc3c(C#N)c(c4cc5ccccc5nc4Oc6ccccc6)c(C#N)c(N)n23"}, {"compound_id": 3218980, "pref_name": "DIOSGENIN GLUCOSIDE", "inchikey": "WXMARHKAXWRNDM-VVWJQRNDSA-N", "inchi": "InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20?,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6CC(CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O"}, {"compound_id": 3440076, "pref_name": "5-BENZOYL-6-METHYL-4-(3,4,5-TRIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "UTLANNGZSHBNMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O5/c1-12-17(19(24)13-8-6-5-7-9-13)18(23-21(25)22-12)14-10-15(26-2)20(28-4)16(11-14)27-3/h5-11,18H,1-4H3,(H2,22,23,25)", "smiles": "COc1cc(cc(OC)c1OC)C2NC(=O)NC(=C2C(=O)c3ccccc3)C"}, {"compound_id": 3248414, "pref_name": "ISOSCOPOLETIN", "inchikey": "SYTYLPHCLSSCOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3", "smiles": "COc1cc2c(ccc(=O)o2)cc1O"}, {"compound_id": 3459753, "pref_name": "N-(4-(2-AMINO-5-((3-NITROPHENYL)DIAZENYL)THIAZOL-4-YL)PHENYL)BENZAMIDE", "inchikey": "URJIPUHVTRPGNO-CYYJNZCTSA-N", "inchi": "InChI=1S/C22H16N6O3S/c23-22-25-19(21(32-22)27-26-17-7-4-8-18(13-17)28(30)31)14-9-11-16(12-10-14)24-20(29)15-5-2-1-3-6-15/h1-13H,(H2,23,25)(H,24,29)/b27-26+", "smiles": "Nc1nc(c2ccc(NC(=O)c3ccccc3)cc2)c(N=Nc4cccc(c4)[N+](=O)[O-])s1"}, {"compound_id": 3439461, "pref_name": "7-(3-CHLORO-PHENYLAMINO)-1-CYCLOPROPYL-6-FLUORO-8-NITRO-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "ZOHBLFFRYUFNOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClFN3O5/c20-9-2-1-3-10(6-9)22-15-14(21)7-12-16(17(15)24(28)29)23(11-4-5-11)8-13(18(12)25)19(26)27/h1-3,6-8,11,22H,4-5H2,(H,26,27)", "smiles": "OC(=O)C1=CN(C2CC2)c3c(cc(F)c(Nc4cccc(Cl)c4)c3[N+](=O)[O-])C1=O"}, {"compound_id": 3440271, "pref_name": "BROMOACETAL", "inchikey": "LILXDMFJXYAKMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13BrO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3", "smiles": "CCOC(CBr)OCC"}, {"compound_id": 3453024, "pref_name": "3-CARBOXAMIDO-8-CHLORO-4-OXO-2-PIPERIDINO-4H-PYRIMIDO [2,1-B][1,3]BENZOTHIAZOLE", "inchikey": "HZYRDOGXUPHFLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN4O2S/c17-9-4-5-10-11(8-9)24-16-19-14(20-6-2-1-3-7-20)12(13(18)22)15(23)21(10)16/h4-5,8H,1-3,6-7H2,(H2,18,22)", "smiles": "NC(=O)C1=C(N=C2Sc3cc(Cl)ccc3N2C1=O)N4CCCCC4"}, {"compound_id": 3250996, "pref_name": "8-ISOPROSTAGLANDIN E2", "inchikey": "XEYBRNLFEZDVAW-CLQOMRTCSA-N", "inchi": "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3236222, "pref_name": "2,3-DIMETHYLPHENOL", "inchikey": "QWBBPBRQALCEIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3", "smiles": "Cc1cccc(O)c1C"}, {"compound_id": 3230644, "pref_name": "ABANOQUIL", "inchikey": "ANZIISNSHPKVRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O4/c1-26-18-7-13-5-6-25(12-14(13)8-19(18)27-2)22-10-16(23)15-9-20(28-3)21(29-4)11-17(15)24-22/h7-11H,5-6,12H2,1-4H3,(H2,23,24)", "smiles": "COc1cc2CCN(Cc2cc1OC)c3cc(N)c4cc(OC)c(OC)cc4n3"}, {"compound_id": 3199625, "pref_name": "2-((3-AMINO-4-METHYLPHENYL)METHYL)BENZENE-1,3-DIAMINE", "inchikey": "KSCQGJYKWUJKCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3/c1-9-5-6-10(8-14(9)17)7-11-12(15)3-2-4-13(11)16/h2-6,8H,7,15-17H2,1H3", "smiles": "Cc1c(N)cc(Cc2c(N)cccc2N)cc1"}, {"compound_id": 3212176, "pref_name": "METHYL 2-[(2-METHYLPENTYLIDENE)AMINO]BENZOATE", "inchikey": "DLMYZQZLWRLQNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO2/c1-4-7-11(2)10-15-13-9-6-5-8-12(13)14(16)17-3/h5-6,8-11H,4,7H2,1-3H3", "smiles": "CCCC(C)C=Nc1ccccc1C(=O)OC"}, {"compound_id": 3203484, "pref_name": "ALPHA-ACETYLPHENYLACETONITRILE", "inchikey": "KHNWFTMUBKJWRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3", "smiles": "N#CC(C=1C=CC=CC1)C(=O)C"}, {"compound_id": 3194716, "pref_name": "2,4-DICHLORO-1-(2-NITROPHENOXY)BENZENE", "inchikey": "UZUWTTGSBGJFLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl2NO3/c13-8-5-6-11(9(14)7-8)18-12-4-2-1-3-10(12)15(16)17/h1-7H", "smiles": "[O-][N+](=O)c1c(Oc2c(Cl)cc(Cl)cc2)cccc1"}, {"compound_id": 3449572, "pref_name": "(N,N'Z,N,N'Z)-N,N'-(3,3'-(ETHANE-1,2-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE ", "inchikey": "CVQOTCCIWHDRIJ-FQHZWJPGSA-N", "inchi": "InChI=1S/C20H22Cl2N10O4/c21-17-3-1-15(11-23-17)13-29-9-7-27(19(29)25-31(33)34)5-6-28-8-10-30(20(28)26-32(35)36)14-16-2-4-18(22)24-12-16/h1-4,11-12H,5-10,13-14H2/b25-19+,26-20+", "smiles": "[O-][N+](=O)\\N=C\\1/N(CCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3433402, "pref_name": "4-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]BUTYRIC ACID 2-METHYLPROPYL ESTER", "inchikey": "KCSHPKOYZWFFRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32ClN5O4/c1-5-26(12-17-8-9-19(22)23-11-17)21-18(27(29)30)13-25(15-24(21)4)10-6-7-20(28)31-14-16(2)3/h8-9,11,16H,5-7,10,12-15H2,1-4H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCCC(=O)OCC(C)C)CN2C)[N+](=O)[O-]"}, {"compound_id": 3446417, "pref_name": "4-(3,7-DIMETHYL-2-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-4-YL)MORPHOLINE", "inchikey": "DDGGQNLFUWDHAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N4O/c1-14-6-7-16-17(22-10-12-24-13-11-22)15(2)19(21-18(16)20-14)23-8-4-3-5-9-23/h6-7H,3-5,8-13H2,1-2H3", "smiles": "Cc1ccc2c(N3CCOCC3)c(C)c(nc2n1)N4CCCCC4"}, {"compound_id": 3439323, "pref_name": "(3-(1H-BENZO[D]IMIDAZOL-2-YL)-5-(4-BROMOPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "IJOPIFFAZNKTKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16BrN5O/c23-16-7-5-14(6-8-16)20-13-19(21-25-17-3-1-2-4-18(17)26-21)27-28(20)22(29)15-9-11-24-12-10-15/h1-12,20H,13H2,(H,25,26)", "smiles": "Brc1ccc(cc1)C2CC(=NN2C(=O)c3ccncc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3225967, "pref_name": "GLYCINE, N-(2-HYDROXYETHYL)-N-[2-[(1-OXOOCTADECYL)AMINO]ETHYL]-", "inchikey": "LNOVYKOGIVPBAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)25-18-19-26(20-21-27)22-24(29)30/h27H,2-22H2,1H3,(H,25,28)(H,29,30)", "smiles": "[Na+].CCCCCCCCCCCCCCCCCC(=O)NCCN(CCO)CC([O-])=O"}, {"compound_id": 3225308, "pref_name": "SODIUM 2-{METHYL[(9E)-9-OCTADECENOYL]AMINO}ETHANESULFONATE", "inchikey": "AUPJTDWZPFFCCP-GMFCBQQYSA-M", "inchi": "InChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25)/b11-10-", "smiles": "[Na+].CCCCCCCC/C=CCCCCCCCCN(C)CCS(=O)(=O)[O-]"}, {"compound_id": 3217803, "pref_name": "1,3-BENZENEDICARBOXYLIC ACID, DIHYDRAZIDE", "inchikey": "UTTHLMXOSUFZCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O2/c9-11-7(13)5-2-1-3-6(4-5)8(14)12-10/h1-4H,9-10H2,(H,11,13)(H,12,14)", "smiles": "NNC(=O)c1cc(ccc1)C(=O)NN"}, {"compound_id": 3458554, "pref_name": "1-(2-HYDROXYETHOXY)-5-ISOPROPYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "SHQHWAIRYHVURF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O4S/c1-10(2)12-13(19)16-15(20)17(21-9-8-18)14(12)22-11-6-4-3-5-7-11/h3-7,10,18H,8-9H2,1-2H3,(H,16,19,20)", "smiles": "CC(C)C1=C(Sc2ccccc2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3252646, "pref_name": "2-BENZYL-1,3-DIOXEPANE", "inchikey": "FIXAVJPGCQZCRA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-2-6-11(7-3-1)10-12-13-8-4-5-9-14-12/h1-3,6-7,12H,4-5,8-10H2", "smiles": "O1CCCCOC1CC=2C=CC=CC2"}, {"compound_id": 3206126, "pref_name": "2-(PERFLUOROBUTYL)ETHANETHIOL", "inchikey": "GQJXVHYUQPXZOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5F9S/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h16H,1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS"}, {"compound_id": 3243829, "pref_name": "1,3-DIMETHYLINDOLE", "inchikey": "NAPPMSNSLWACIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N/c1-8-7-11(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3", "smiles": "Cn1cc(C)c2c1cccc2"}, {"compound_id": 3451251, "pref_name": "1-(3-METHOXYPHENYL)-4-HYDROXY-3-(HYDROXYMETHYL)-6,7-DIMETHOXYNAPHTHALENE-2-CARBOXYLIC ACID LACTONE", "inchikey": "DYKSWGOWLUIKNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O6/c1-24-12-6-4-5-11(7-12)18-13-8-16(25-2)17(26-3)9-14(13)20(22)15-10-27-21(23)19(15)18/h4-9,22H,10H2,1-3H3", "smiles": "COc1cccc(c1)c2c3C(=O)OCc3c(O)c4cc(OC)c(OC)cc24"}, {"compound_id": 3252387, "pref_name": "TRIETHYLTIN BROMIDE", "inchikey": "KQPIFPBKXYBDGV-UHFFFAOYSA-M", "inchi": "InChI=1/3C2H5.BrH.Sn/c3*1-2;;/h3*1H2,2H3;1H;/q;;;;+1/p-1/rC6H15Sn.BrH/c1-4-7(5-2)6-3;/h4-6H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].CC[Sn+](CC)CC"}, {"compound_id": 3231664, "pref_name": "5-PHENYLHEX-3-EN-2-ONE", "inchikey": "ALFALFNFEGCXJO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O/c1-10(8-9-11(2)13)12-6-4-3-5-7-12/h3-10H,1-2H3", "smiles": "CC(/C=C/C(C)=O)c1ccccc1"}, {"compound_id": 3245957, "pref_name": "TETRAMETHYLUREA", "inchikey": "AVQQQNCBBIEMEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3", "smiles": "CN(C)C(=O)N(C)C"}, {"compound_id": 3261946, "pref_name": "1,2-NAPHTHOQUINONE", "inchikey": "KETQAJRQOHHATG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H", "smiles": "O=C1C=Cc2c(cccc2)C1=O"}, {"compound_id": 3208957, "pref_name": "TITANIUM", "inchikey": "RTAQQCXQSZGOHL-UHFFFAOYSA-N", "inchi": "InChI=1S/Ti", "smiles": "[Ti]"}, {"compound_id": 3212948, "pref_name": "DIPHOSPHORIC ACID, C4-20-ALKYL ESTERS", "inchikey": "MGYRDKQKDZZPJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28O8P2/c13-21(14,15)19-11-9-7-5-3-1-2-4-6-8-10-12-20-22(16,17)18/h1-12H2,(H2,13,14,15)(H2,16,17,18)", "smiles": "O[P](O)(=O)OCCCCCCCCCCCCO[P](O)(O)=O"}, {"compound_id": 3437407, "pref_name": "2-(3-(2,3-DIMETHOXYBENZYLIDENE)-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "WLEKTLGVAVYTHK-XNTDXEJSSA-N", "inchi": "InChI=1S/C21H21NO5/c1-13-6-4-8-16-19(13)22(12-18(23)24)11-15(20(16)25)10-14-7-5-9-17(26-2)21(14)27-3/h4-10H,11-12H2,1-3H3,(H,23,24)/b15-10+", "smiles": "COc1cccc(\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O)c1OC"}, {"compound_id": 3225102, "pref_name": "MC-YABA", "inchikey": "YKLLLBNAMZGEMS-BIOYDOLKSA-N", "inchi": "InChI=1S/C50H67N7O13/c1-10-36-47(64)53-37(21-16-27(2)24-28(3)40(70-9)26-33-14-12-11-13-15-33)29(4)43(60)54-38(49(66)67)22-23-41(59)57(8)32(7)46(63)51-31(6)45(62)55-39(25-34-17-19-35(58)20-18-34)48(65)56-42(50(68)69)30(5)44(61)52-36/h11-21,24,28-31,36-40,42,58H,7,10,22-23,25-26H2,1-6,8-9H3,(H,51,63)(H,52,61)(H,53,64)(H,54,60)(H,55,62)(H,56,65)(H,66,67)(H,68,69)/b21-16+,27-24+/t28-,29-,30-,31+,36-,37-,38+,39-,40-,42+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3223553, "pref_name": "1,3,6,9-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "QAUIRDIJIUMMEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-3-8(16)10-9(4-5)17-11-6(14)1-2-7(15)12(11)18-10/h1-4H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C=CC(Cl)=C3OC2=C1"}, {"compound_id": 3457259, "pref_name": "ASPERBIPHENYL", "inchikey": "QQSDXJQCNPKBHF-IOQCUFBNSA-N", "inchi": "InChI=1S/C24H30O6/c1-9-13(5)29-7-15-17(9)11(3)21(25)19(23(15)27)20-22(26)12(4)18-10(2)14(6)30-8-16(18)24(20)28/h9-10,13-14,25-28H,7-8H2,1-6H3/t9-,10+,13-,14+", "smiles": "C[C@@H]1OCc2c(O)c(c(O)c(C)c2[C@H]1C)c3c(O)c(C)c4[C@H](C)[C@@H](C)OCc4c3O"}, {"compound_id": 3261987, "pref_name": "1H-INDOLE, 2-PHENYL-3-[(2,4,5-TRICHLOROPHENYL)AZO]-", "inchikey": "HHLFUASWQJDOFC-UHFFFAOYSA-N", "inchi": "InChI=1/C20H12Cl3N3/c21-14-10-16(23)18(11-15(14)22)25-26-20-13-8-4-5-9-17(13)24-19(20)12-6-2-1-3-7-12/h1-11,24H", "smiles": "Clc4cc(N=Nc1c3ccccc3nc1c2ccccc2)c(Cl)cc4Cl"}, {"compound_id": 3228295, "pref_name": "3-PENTANOL, 1,1,1,2,4,5,5,5-OCTAFLUORO-2,4-BIS(TRIFLUOROMETHYL)-, COMPD. WITH TETRAHYDROFURAN (1:1)", "inchikey": "KILAEWKBSYBMGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2F14O/c8-2(4(10,11)12,5(13,14)15)1(22)3(9,6(16,17)18)7(19,20)21/h1,22H", "smiles": "C1CCOC1.OC(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3259105, "pref_name": "2-ETHYLBUTYRIC ANHYDRIDE", "inchikey": "YCURDTPXHPXCKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O3/c1-5-9(6-2)11(13)15-12(14)10(7-3)8-4/h9-10H,5-8H2,1-4H3", "smiles": "CCC(CC)C(=O)OC(=O)C(CC)CC"}, {"compound_id": 3224474, "pref_name": "2-(METHYLTHIO)(1,3)THIAZOLO(5,4-D)PYRIMIDINE-5,7-DITHIOL", "inchikey": "YVFHEBZPVMDKEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N3S4/c1-12-6-7-2-3(10)8-5(11)9-4(2)13-6/h1H3,(H2,8,9,10,11)", "smiles": "CSC1=NC2=C(S1)NC(=S)NC2=S"}, {"compound_id": 3457302, "pref_name": "2-ETHOXY-6-TRIFLUOROMETHYL-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)-BENZENESULFONAMIDE", "inchikey": "JJFUWYPZWWSSRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16F3N5O5S/c1-4-29-10-7-5-6-9(16(17,18)19)12(10)30(25,26)23-14-21-13-11(27-2)8-20-15(28-3)24(13)22-14/h5-8H,4H2,1-3H3,(H,22,23)", "smiles": "CCOc1cccc(c1S(=O)(=O)Nc2nc3c(OC)cnc(OC)n3n2)C(F)(F)F"}, {"compound_id": 3253340, "pref_name": "4-BROMO-2,3,7,8-TETRACHLORODIBENZOFURAN", "inchikey": "JVQVVDNPQHZSNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3BrCl4O/c13-10-11(17)8(16)2-5-4-1-6(14)7(15)3-9(4)18-12(5)10/h1-3H", "smiles": "ClC1=CC2=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Br)=C1O2"}, {"compound_id": 3439648, "pref_name": "2-[{(M-TOLYL)AMINO}METHYL]-8-PHENYL-PYRAZOLO[3,4-D][1,3,4]THIADIAZOLO[3,2-A]PYRIMIDIN-4(1H)-ONE", "inchikey": "IYFDIJQXYURGHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N6OS/c1-13-6-5-7-14(10-13)21-12-17-24-26-19(27)16-11-22-25(15-8-3-2-4-9-15)18(16)23-20(26)28-17/h2-11,21H,12H2,1H3", "smiles": "Cc1cccc(NCC2=NN3C(=Nc4c(cnn4c5ccccc5)C3=O)S2)c1"}, {"compound_id": 3246376, "pref_name": "5,6-DIDEHYDROSPARTEIN-2-ONE", "inchikey": "GSQQGCZVTAUICD-AGIUHOORSA-N", "inchi": "InChI=1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/t11-,12+,13+/m1/s1", "smiles": "C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4=O"}, {"compound_id": 3196247, "pref_name": "CIS-2-(IODOMETHYL)-1,3-DIOXOLANE-4-METHANOL", "inchikey": "NEIPZWZQHXCYDV-UHNVWZDZSA-N", "inchi": "InChI=1/C5H9IO3/c6-1-5-8-3-4(2-7)9-5/h4-5,7H,1-3H2", "smiles": "ICC1OCC(O1)CO"}, {"compound_id": 3210709, "pref_name": "SODIUM TRIDECYL SULFATE", "inchikey": "HQCFDOOSGDZRII-UHFFFAOYSA-M", "inchi": "InChI=1/C13H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCCCOS(=O)(=O)[O-]"}, {"compound_id": 3195722, "pref_name": "ETHYL 6-AMINO-3,6-DIHYDRO[1,1'-BIPHENYL]-1(2H)-CARBOXYLATE (BISNORTILIDIN)", "inchikey": "BTKAMSWFNMGLGM-DZGCQCFKSA-N", "inchi": "InChI=1S/C15H19NO2/c1-2-18-14(17)15(11-7-6-10-13(15)16)12-8-4-3-5-9-12/h3-6,8-10,13H,2,7,11,16H2,1H3/t13-,15+/m0/s1", "smiles": "[H][C@]1(N)C=CCC[C@@]1(C(=O)OCC)C1=CC=CC=C1"}, {"compound_id": 3440693, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(4-(4-ISOPROPYLPHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "SVZBGCAGKZCPEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClFN3S/c1-13(2)15-8-10-16(11-9-15)17-12-29-21(14(17)3)23-26-22(27-28(23)4)20-18(24)6-5-7-19(20)25/h5-13H,1-4H3", "smiles": "CC(C)c1ccc(cc1)c2csc(c2C)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3447417, "pref_name": "(E/Z)-SOXAZOL-3-YL(2-(O-TOLYLOXYMETHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "PIUAYUPRFFXKLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3/c1-14-7-3-6-10-18(14)23-13-15-8-4-5-9-16(15)19(21-22-2)17-11-12-24-20-17/h3-12H,13H2,1-2H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccccc3C"}, {"compound_id": 3453118, "pref_name": "2-BROMO-N'-[(1Z)-(4-HYDROXY-3-METHOXYPHENYL)METHYLENE]-5-METHOXYBENZOHYDRAZIDE", "inchikey": "RIBODUXHFLUYSL-NVMNQCDNSA-N", "inchi": "InChI=1S/C16H15BrN2O4/c1-22-11-4-5-13(17)12(8-11)16(21)19-18-9-10-3-6-14(20)15(7-10)23-2/h3-9,20H,1-2H3,(H,19,21)/b18-9-", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C/c2ccc(O)c(OC)c2"}, {"compound_id": 3259673, "pref_name": "1-(3,5-DIMETHYL-2-THIENYL)ETHAN-1-ONE", "inchikey": "FMKRVVWJCNTZMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10OS/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3", "smiles": "CC(=O)c1c(C)cc(C)s1"}, {"compound_id": 3219157, "pref_name": "DIMETHYL DIHYDROGEN DIPHOSPHATE", "inchikey": "BPNLLIHZSAFABG-UHFFFAOYNA-N", "inchi": "InChI=1S/C2H8O7P2/c1-7-10(3,4)9-11(5,6)8-2/h1-2H3,(H,3,4)(H,5,6)", "smiles": "COP(=O)(O)OP(=O)(O)OC"}, {"compound_id": 2126148, "pref_name": "CARIPRAZINE", "inchikey": "KPWSJANDNDDRMB-QAQDUYKDSA-N", "inchi": "InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17-", "smiles": "CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1"}, {"compound_id": 3246758, "pref_name": "2-METHYLBUTANE-1-THIOL", "inchikey": "WGQKBCSACFQGQY-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3", "smiles": "SCC(C)CC"}, {"compound_id": 3438560, "pref_name": "[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H INDOL-3-YL]ACETIC ACID-2 PIPERAZIN-1-YL ETHYL ESTER", "inchikey": "UVKWIQXKPRPBHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28ClN3O4/c1-17-21(16-24(30)33-14-13-28-11-9-27-10-12-28)22-15-20(32-2)7-8-23(22)29(17)25(31)18-3-5-19(26)6-4-18/h3-8,15,27H,9-14,16H2,1-2H3", "smiles": "COc1ccc2c(c1)c(CC(=O)OCCN3CCNCC3)c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 2133615, "pref_name": "XYLOMETAZOLINE HYDROCHLORIDE", "inchikey": "YGWFCQYETHJKNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2.ClH/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15;/h8-9H,6-7,10H2,1-5H3,(H,17,18);1H", "smiles": "Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl"}, {"compound_id": 3450865, "pref_name": "N-(4-(4-CYANOPHENOXY)BENZYL)-3-ETHYL-N-ISOBUTYRYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "SBUANIRVYPEWGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N4O3/c1-5-20-14-23(28(4)27-20)25(31)29(24(30)17(2)3)16-19-8-12-22(13-9-19)32-21-10-6-18(15-26)7-11-21/h6-14,17H,5,16H2,1-4H3", "smiles": "CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C(C)C)n(C)n1"}, {"compound_id": 3445774, "pref_name": "(3-(4-BROMOPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(2-METHOXYPHENYL)METHANONE", "inchikey": "HYGSBNXYKLNLHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrN2O2S/c1-12-11-20(17(22)15-5-3-4-6-16(15)23-2)18(24)21(12)14-9-7-13(19)8-10-14/h3-11H,1-2H3", "smiles": "COc1ccccc1C(=O)N2C=C(C)N(C2=S)c3ccc(Br)cc3"}, {"compound_id": 3427669, "pref_name": "5-[1-(4-HYDROXY-PHENYL)-METH-(Z)-YLIDENE]-THIAZOLIDINE-2,4-DIONE ", "inchikey": "ARHIHDVVUHVQCP-YVMONPNESA-N", "inchi": "InChI=1S/C10H7NO3S/c12-7-3-1-6(2-4-7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5-", "smiles": "Oc1ccc(\\C=C\\2/SC(=O)NC2=O)cc1"}, {"compound_id": 3443854, "pref_name": "3-(2'-HYDROXYPHENYL)-1-[3-(4-METHYLPHENYL)-3,4-DIHYDRO-2H-BENZO[E][1,3]OXAZINE-6-YL]-PROPENONE", "inchikey": "UMBRXLOKXAURIR-XYOKQWHBSA-N", "inchi": "InChI=1S/C24H21NO3/c1-17-6-10-21(11-7-17)25-15-20-14-19(9-13-24(20)28-16-25)23(27)12-8-18-4-2-3-5-22(18)26/h2-14,26H,15-16H2,1H3/b12-8+", "smiles": "Cc1ccc(cc1)N2COc3ccc(cc3C2)C(=O)\\C=C\\c4ccccc4O"}, {"compound_id": 3195141, "pref_name": "AMINOCARBONYLOXAMIDE", "inchikey": "QKVYYYORISFLAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3O3/c4-1(7)2(8)6-3(5)9/h(H2,4,7)(H3,5,6,8,9)", "smiles": "NC(=O)NC(=O)C(=O)N"}, {"compound_id": 3209493, "pref_name": "1,5,6,7-TETRAHYDRO-6-THIOXO-4H-PYRAZOLO(3,4-D)PYRIMIDIN-4-ONE", "inchikey": "SXRSXYWROQWSGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4OS/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)", "smiles": "O=c1[nH]c(=S)nc2[nH][nH]cc12"}, {"compound_id": 3198745, "pref_name": "BENZENE, 2-CHLORO-1,4-BIS(1-METHYLETHOXY)-", "inchikey": "KHJPWDHXQSXQRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17ClO2/c1-8(2)14-10-5-6-12(11(13)7-10)15-9(3)4/h5-9H,1-4H3", "smiles": "CC(C)Oc1cc(Cl)c(OC(C)C)cc1"}, {"compound_id": 3235063, "pref_name": "2,6-NAPHTHALENEDIOL", "inchikey": "MNZMMCVIXORAQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c11-9-3-1-7-5-10(12)4-2-8(7)6-9/h1-6,11-12H", "smiles": "Oc1cc2ccc(O)cc2cc1"}, {"compound_id": 3222422, "pref_name": "4H-PYRAN-2-CARBOXYLIC ACID, 5,6-DIHYDRO-6,6-DIMETHYL-4-OXO-", "inchikey": "ANKQOBXQEHGUJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O4/c1-8(2)4-5(9)3-6(12-8)7(10)11/h3H,4H2,1-2H3,(H,10,11)", "smiles": "CC1(C)CC(=O)C=C(O1)C(=O)[O-]"}, {"compound_id": 3454972, "pref_name": "(E)-N-ALLYL-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANOACETIMIDAMIDE", "inchikey": "XCLRBPNSFVYAEZ-MHWRWJLKSA-N", "inchi": "InChI=1S/C12H13ClN4/c1-3-6-17(10(2)16-9-14)8-11-4-5-12(13)15-7-11/h3-5,7H,1,6,8H2,2H3/b16-10+", "smiles": "C\\C(=N/C#N)\\N(CC=C)Cc1ccc(Cl)nc1"}, {"compound_id": 3212217, "pref_name": "3-(1,2-DIMETHYLPROPYL) 1-ETHYL THIODICARBONATE", "inchikey": "CWPWVEGNUSTIAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3S2/c1-5-11-8(10)14-9(13)12-7(4)6(2)3/h6-7H,5H2,1-4H3", "smiles": "CCOC(=O)SC(=S)OC(C)C(C)C"}, {"compound_id": 3218206, "pref_name": "4-(DIETHYLAMINO)BENZALDEHYDE", "inchikey": "MNFZZNNFORDXSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3", "smiles": "CCN(CC)c1ccc(C=O)cc1"}, {"compound_id": 3212418, "pref_name": "INDOLE-3-CARBOXYLIC ACID", "inchikey": "KMAKOBLIOCQGJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)", "smiles": "C1=CC=C2C(=C1)C(=CN2)C(=O)O"}, {"compound_id": 3441744, "pref_name": "1-(2,4-DICHLORO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)PHENYL)-3-PHENYLUREA", "inchikey": "ODPZMXJZQIPGAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl2F2N5O2/c1-9-24-26(17(28)25(9)15(20)21)14-8-13(11(18)7-12(14)19)23-16(27)22-10-5-3-2-4-6-10/h2-8,15H,1H3,(H2,22,23,27)", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(NC(=O)Nc3ccccc3)c(Cl)cc2Cl"}, {"compound_id": 3440610, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-2-METHYL-6-(4-CHLOROPHENYL)-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "KKNJTDPYJAPIJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H42Cl2F2N6O2S2/c1-56-42(30-7-15-34(52)16-8-30)44-46(54-56)58(36-19-11-32(50)12-20-36)48(62-44)38-26-28(5-23-40(38)60-3)25-29-6-24-41(61-4)39(27-29)49-59(37-21-13-33(51)14-22-37)47-45(63-49)43(57(2)55-47)31-9-17-35(53)18-10-31/h5-24,26-27,42-45,48-49H,25H2,1-4H3", "smiles": "COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(C)N=C4N3c5ccc(Cl)cc5)c6ccc(F)cc6)cc1C7SC8C(N(C)N=C8N7c9ccc(Cl)cc9)c%10ccc(F)cc%10"}, {"compound_id": 3248619, "pref_name": "[1R-(1A,2\u00df,5A)]-2-(ISOPROPYL)-5-METHYLCYCLOHEXYLAMINE", "inchikey": "RBMUAGDCCJDQLE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3", "smiles": "NC1CC(C)CCC1C(C)C"}, {"compound_id": 3244210, "pref_name": "HEPTADECANOIC ACID", "inchikey": "KEMQGTRYUADPNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)", "smiles": "CCCCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3441010, "pref_name": "METHYL 3-(3-BROMO-4-METHOXYPHENYL)PROPANOATE", "inchikey": "CJFIDTZFPOVCCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13BrO3/c1-14-10-5-3-8(7-9(10)12)4-6-11(13)15-2/h3,5,7H,4,6H2,1-2H3", "smiles": "COC(=O)CCc1ccc(OC)c(Br)c1"}, {"compound_id": 3196885, "pref_name": "(2S,3S,4S,5R)-6-[5-(2,5-DIMETHYLPHENOXY)-2,2-DIMETHYLPENTANOYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "CJMNXSKEVNPQOK-OOHXRKOZSA-N", "inchi": "InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19?/m0/s1", "smiles": "Cc1ccc(C)c(c1)OCCCC(C)(C)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3219878, "pref_name": "HYDROGEN 7-PHENYLSULPHONATO-5-[(4-SULPHONATOPHENYL)AMINOBENZO[A]PHENAZINIUM, SODIUM SALT", "inchikey": "AJZJQBSCGRCJFC-UHFFFAOYSA-O", "inchi": "InChI=1S/C28H19N3O6S2/c32-38(33,34)20-16-14-18(15-17-20)29-26-22-11-5-4-10-21(22)25-27(28(26)39(35,36)37)31(19-8-2-1-3-9-19)24-13-7-6-12-23(24)30-25/h1-17H,(H2,32,33,34,35,36,37)/p+1", "smiles": "[Na+].[O-][S](=O)(=O)c1ccc(Nc2c3ccccc3c4nc5ccccc5[n+](c6ccccc6)c4c2[S]([O-])(=O)=O)cc1"}, {"compound_id": 3439282, "pref_name": "1-(2,4-DICHLOROPHENYL)-3-(2,3,4-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "UTTKOJLBRYRCRO-XBXARRHUSA-N", "inchi": "InChI=1S/C18H16Cl2O4/c1-22-16-9-5-11(17(23-2)18(16)24-3)4-8-15(21)13-7-6-12(19)10-14(13)20/h4-10H,1-3H3/b8-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(Cl)cc2Cl)c(OC)c1OC"}, {"compound_id": 3248156, "pref_name": "4-[[4-(DIPHENYLMETHYL)PIPERAZIN-1-YL]METHYL]-N-METHYL-2-NITROANILINE", "inchikey": "WWXFIBXWRNTLTE-UHFFFAOYSA-N", "inchi": "InChI=1/C25H28N4O2/c1-26-23-13-12-20(18-24(23)29(30)31)19-27-14-16-28(17-15-27)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25-26H,14-17,19H2,1H3", "smiles": "O=[N+]([O-])C1=CC(=CC=C1NC)CN2CCN(CC2)C(C=3C=CC=CC3)C=4C=CC=CC4"}, {"compound_id": 3216455, "pref_name": "ETHYL OCTANOATE", "inchikey": "YYZUSRORWSJGET-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3", "smiles": "CCCCCCCC(=O)OCC"}, {"compound_id": 3213773, "pref_name": "PROPERIDINE [INN:BAN:DCF]", "inchikey": "XJKQCILVUHXVIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-13(2)19-15(18)16(9-11-17(3)12-10-16)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3", "smiles": "CC(C)OC(=O)C1(CCN(C)CC1)c1ccccc1"}, {"compound_id": 3200876, "pref_name": "2-(METHYLAMINO)-5-SULPHOBENZOIC ACID", "inchikey": "JWNYMRVWULNVDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO5S/c1-9-7-3-2-5(15(12,13)14)4-6(7)8(10)11/h2-4,9H,1H3,(H,10,11)(H,12,13,14)", "smiles": "CNc1c(cc(cc1)S(=O)(=O)O)C(=O)O"}, {"compound_id": 3453864, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((ETHYL(METHYL)AMINO)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "OBKHNEVMCAUTLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N5O5S2/c1-5-20(2)9-10-6-7-26-13(10)27(22,23)19-15(21)18-14-16-11(24-3)8-12(17-14)25-4/h6-8H,5,9H2,1-4H3,(H2,16,17,18,19,21)", "smiles": "CCN(C)Cc1ccsc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3429363, "pref_name": "2-{4-[4-(ACETYLETHYLAMINO)-4'-CHLOROBIPHENYL-2-YLMETHOXY]-2-FLUOROPHENYL}-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "BZXSEKPYPNQRCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H35ClFN3O4/c1-3-41(23(2)43)29-14-16-31(24-9-12-27(38)13-10-24)26(19-29)22-46-30-15-17-32(33(39)21-30)36-40-34-20-25(37(44)45)11-18-35(34)42(36)28-7-5-4-6-8-28/h9-21,28H,3-8,22H2,1-2H3,(H,44,45)", "smiles": "CCN(C(=O)C)c1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3195988, "pref_name": "TOXOPYRIMIDINE", "inchikey": "VUTBELPREDJDDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)", "smiles": "Cc1ncc(CO)c(N)n1"}, {"compound_id": 2319897, "pref_name": "REZATOMIDINE", "inchikey": "WQXVKEDUCPMRRI-JTQLQIEISA-N", "inchi": "InChI=1S/C13H16N2S/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15-12/h4-7,10H,1-3H3,(H2,14,15,16)/t10-/m0/s1", "smiles": "Cc1cccc([C@H](C)c2c[nH]c(=S)[nH]2)c1C"}, {"compound_id": 3224978, "pref_name": "METHYL 3-THIENYLACETATE", "inchikey": "RZGRWVULDSXQSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2S/c1-9-7(8)4-6-2-3-10-5-6/h2-3,5H,4H2,1H3", "smiles": "COC(=O)Cc1cscc1"}, {"compound_id": 3434200, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(ETHYLSULFINYL)-5-(2,2,2-TRICHLORO-1-METHOXYETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "WPEPPJJHEORQRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl5F3N4O2S/c1-3-31(29)12-10(6-25)27-28(13(12)26-14(30-2)15(19,20)21)11-8(17)4-7(5-9(11)18)16(22,23)24/h4-5,14,26H,3H2,1-2H3", "smiles": "CC[S+]([O-])c1c(NC(OC)C(Cl)(Cl)Cl)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F"}, {"compound_id": 3460406, "pref_name": "SITOSTERYL ACETATE", "inchikey": "PBWOIPCULUXTNY-LBKBYZTLSA-N", "inchi": "InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1", "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C)C(C)C"}, {"compound_id": 3209533, "pref_name": "DIMETHYL HEXAHYDROTEREPHTHALATE", "inchikey": "LNGAGQAGYITKCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3", "smiles": "COC(=O)C1CCC(CC1)C(=O)OC"}, {"compound_id": 3204669, "pref_name": "2-PROPANAMINE, N-CHLORO-N-(1-METHYLETHYL)-", "inchikey": "YGZQKMUEFIDPIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14ClN/c1-5(2)8(7)6(3)4/h5-6H,1-4H3", "smiles": "CC(C)N(Cl)C(C)C"}, {"compound_id": 3460907, "pref_name": "N-P-TOLYLCINNAMAMIDE", "inchikey": "BZTAHBIRTCNRAW-FMIVXFBMSA-N", "inchi": "InChI=1S/C16H15NO/c1-13-7-10-15(11-8-13)17-16(18)12-9-14-5-3-2-4-6-14/h2-12H,1H3,(H,17,18)/b12-9+", "smiles": "Cc1ccc(NC(=O)\\C=C\\c2ccccc2)cc1"}, {"compound_id": 3437837, "pref_name": "5-AMINO-1-(3-CHLOROPHENYL)-3-P-TOLYL-1H-PYRAZOLE-4-CARBALDEHYDE", "inchikey": "ICMLCOHZXHCKEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O/c1-11-5-7-12(8-6-11)16-15(10-22)17(19)21(20-16)14-4-2-3-13(18)9-14/h2-10H,19H2,1H3", "smiles": "Cc1ccc(cc1)c2nn(c(N)c2C=O)c3cccc(Cl)c3"}, {"compound_id": 3430869, "pref_name": "(10E,12E)-9-OXO-10,12-OCTADECADIENOIC ACID ", "inchikey": "LUZSWWYKKLTDHU-SIGMCMEVSA-N", "inchi": "InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+", "smiles": "CCCCC\\C=C\\C=C\\C(=O)CCCCCCCC(=O)O"}, {"compound_id": 3431131, "pref_name": "(E)-3-(2-HYDROXYPHENYL)-2-PHENYL-PROP-2-ENOIC ACID ", "inchikey": "KOWKQDIDRGLQDW-JLHYYAGUSA-N", "inchi": "InChI=1S/C15H12O3/c16-14-9-5-4-8-12(14)10-13(15(17)18)11-6-2-1-3-7-11/h1-10,16H,(H,17,18)/b13-10+", "smiles": "OC(=O)\\C(=C\\c1ccccc1O)\\c2ccccc2"}, {"compound_id": 3253881, "pref_name": "DISODIUM M-[4,5-DIHYDRO-4-[[2-METHOXY-5-METHYL-4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "SMFFPJXMOAERFY-UHFFFAOYSA-L", "inchi": "InChI=1/C20H22N4O11S3.2Na/c1-12-9-16(17(34-3)11-18(12)36(26,27)8-7-35-38(31,32)33)21-22-19-13(2)23-24(20(19)25)14-5-4-6-15(10-14)37(28,29)30;;/h4-6,9-11,19H,7-8H2,1-3H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC=2C=C(C(=CC2OC)S(=O)(=O)CCOS(=O)(=O)[O-])C)C3=CC=CC(=C3)S(=O)(=O)[O-]"}, {"compound_id": 2127848, "pref_name": "PIRACETAM", "inchikey": "GMZVRMREEHBGGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)", "smiles": "NC(=O)CN1CCCC1=O"}, {"compound_id": 3260201, "pref_name": "VERONICASTROSIDE", "inchikey": "SHPPXMGVUDNKLV-KMFFXDMSSA-N", "inchi": "InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C=C(Oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3249723, "pref_name": "5-HYDROXYPROPAFENONE", "inchikey": "LUTWDNUXHDYZRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3", "smiles": "CCCNCC(COc1ccc(cc1C(=O)CCc1ccccc1)O)O"}, {"compound_id": 3437398, "pref_name": "2-(8-CHLORO-3-(2-ETHOXYBENZYLIDENE)-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "SDTIMDNKYDHSMT-GXDHUFHOSA-N", "inchi": "InChI=1S/C20H18ClNO4/c1-2-26-17-9-4-3-6-13(17)10-14-11-22(12-18(23)24)19-15(20(14)25)7-5-8-16(19)21/h3-10H,2,11-12H2,1H3,(H,23,24)/b14-10+", "smiles": "CCOc1ccccc1\\C=C\\2/CN(CC(=O)O)c3c(Cl)cccc3C2=O"}, {"compound_id": 3457867, "pref_name": "(S,E)-N-(5-(3-(FURAN-2-YL)ACRYLAMIDO)-2-HYDROXYPHENYL)PYRROLIDINE-2-CARBOXAMIDE HYDROCHLORIDE", "inchikey": "HWVWBHRBALWEFC-NHBIONMLSA-N", "inchi": "InChI=1S/C18H19N3O4.ClH/c22-16-7-5-12(20-17(23)8-6-13-3-2-10-25-13)11-15(16)21-18(24)14-4-1-9-19-14;/h2-3,5-8,10-11,14,19,22H,1,4,9H2,(H,20,23)(H,21,24);1H/b8-6+;/t14-;/m0./s1", "smiles": "Cl.Oc1ccc(NC(=O)\\C=C\\c2occc2)cc1NC(=O)[C@@H]3CCCN3"}, {"compound_id": 3257903, "pref_name": "2-ETHYLHEXYL 2-HYDROXYETHYL HYDROGEN PHOSPHATE", "inchikey": "VCSZVNWYOBIYIV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H23O5P/c1-3-5-6-10(4-2)9-15-16(12,13)14-8-7-11/h10-11H,3-9H2,1-2H3,(H,12,13)", "smiles": "OCCOP(O)(=O)OCC(CC)CCCC"}, {"compound_id": 3228703, "pref_name": "2-ETHYL-2-(4-TOLYL)MALONAMIDE", "inchikey": "OUDOLYGETKWQIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2/c1-3-12(10(13)15,11(14)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,13,15)(H2,14,16)", "smiles": "CCC(C(N)=O)(C(N)=O)c1ccc(C)cc1"}, {"compound_id": 3242610, "pref_name": "3-(ETHYLTHIO)BUTYRALDEHYDE", "inchikey": "SIWPVNYSXLWJNM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12OS/c1-3-8-6(2)4-5-7/h5-6H,3-4H2,1-2H3", "smiles": "O=CCC(SCC)C"}, {"compound_id": 3255582, "pref_name": "[2-[(1-OXOHEXADECYL)AMINO]ETHOXY]ACETIC ACID", "inchikey": "PQTYIEUPYGPQHF-UHFFFAOYSA-N", "inchi": "InChI=1/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-16-17-25-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)", "smiles": "O=C(O)COCCNC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3252650, "pref_name": "9-OCTADECENAMIDE, 12-HYDROXY-N-(2-HYDROXYETHYL)-, (9Z,12R)-", "inchikey": "JYDIHAYTECQGQK-FMIVXFBMSA-N", "inchi": "InChI=1S/C20H39NO3/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-20(24)21-17-18-22/h9,12,19,22-23H,2-8,10-11,13-18H2,1H3,(H,21,24)/b12-9+", "smiles": "CCCCCCC(O)C/C=C/CCCCCCCC(=O)NCCO"}, {"compound_id": 3453129, "pref_name": "2-BROMO-5-METHOXY-N-(4-OXO-2-PYRIDIN-3-YL-1,3-THIAZOLIDIN-3-YL)BENZAMIDE", "inchikey": "NDBDUPYLUQKERC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14BrN3O3S/c1-23-11-4-5-13(17)12(7-11)15(22)19-20-14(21)9-24-16(20)10-3-2-6-18-8-10/h2-8,16H,9H2,1H3,(H,19,22)", "smiles": "COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)c3cccnc3"}, {"compound_id": 3426729, "pref_name": "UNDECYL GALLATE", "inchikey": "WODIFPGOPHHDSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O5/c1-2-3-4-5-6-7-8-9-10-11-23-18(22)14-12-15(19)17(21)16(20)13-14/h12-13,19-21H,2-11H2,1H3", "smiles": "CCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3259604, "pref_name": "UREA, 1-ISOPROPYL-1-(M-TOLYL)-", "inchikey": "BOPFLHYLIGVMGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-8(2)13(11(12)14)10-6-4-5-9(3)7-10/h4-8H,1-3H3,(H2,12,14)", "smiles": "CC(C)N(C(=O)N)c1cc(C)ccc1"}, {"compound_id": 3199381, "pref_name": "2-METHYL-3-(O-TOLYL)PROPIONALDEHYDE", "inchikey": "PFTIYHYMOUKOHA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O/c1-9(8-12)7-11-6-4-3-5-10(11)2/h3-6,8-9H,7H2,1-2H3", "smiles": "O=CC(C)CC=1C=CC=CC1C"}, {"compound_id": 3224046, "pref_name": "4',5-BISDEOXY-DOTHISTROMIN", "inchikey": "MFMARNFPIVNIHS-QZTJIDSGSA-N", "inchi": "InChI=1S/C18H12O7/c19-9-3-1-2-7-11(9)15(21)12-8(14(7)20)6-10-13(16(12)22)18(23)4-5-24-17(18)25-10/h1-3,6,17,19,22-23H,4-5H2/t17-,18-/m1/s1", "smiles": "OC1=C(C(C2=C(O)C=CC=C2C3=O)=O)C3=CC(O4)=C1[C@@]5(O)[C@@H]4OCC5"}, {"compound_id": 3439749, "pref_name": "6-(2,4-DICHLOROPHENYL)-4-(2-HYDROXYPHENYL)PYRIMIDINE-2(1H)-THIONE", "inchikey": "WGOIQGOZXHVJMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl2N2OS/c17-9-5-6-10(12(18)7-9)13-8-14(20-16(22)19-13)11-3-1-2-4-15(11)21/h1-8,21H,(H,19,20,22)", "smiles": "Oc1ccccc1C2=NC(=S)NC(=C2)c3ccc(Cl)cc3Cl"}, {"compound_id": 3196312, "pref_name": "DELORAZEPAM", "inchikey": "CHIFCDOIPRCHCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)", "smiles": "Clc1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1"}, {"compound_id": 3232521, "pref_name": "N~1~,N~1~-DIETHYL-N~3~,N~3~-DIMETHYLPROPANE-1,3-DIAMINE", "inchikey": "NVPUVLBCRYPSIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22N2/c1-5-11(6-2)9-7-8-10(3)4/h5-9H2,1-4H3", "smiles": "CCN(CC)CCCN(C)C"}, {"compound_id": 3430673, "pref_name": "6-(2,5-DIMETHOXYPHENYL)-4-(2,4,6-TRIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "XQLOMJMGDKHMMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O5S/c1-24-12-6-7-17(26-3)14(8-12)15-11-16(23-21(29)22-15)20-18(27-4)9-13(25-2)10-19(20)28-5/h6-11,16H,1-5H3,(H2,22,23,29)", "smiles": "COc1ccc(OC)c(c1)C2=CC(NC(=S)N2)c3c(OC)cc(OC)cc3OC"}, {"compound_id": 3193005, "pref_name": "4'-HYDROXY-2-METHYLPROPIOPHENONE", "inchikey": "HUXBPJVVEDIIEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-7(2)10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3", "smiles": "CC(C)C(=O)c1ccc(O)cc1"}, {"compound_id": 3252063, "pref_name": "(TRIMETHOXYSILYL)METHYL PROP-2-ENOATE", "inchikey": "JPPHEZSCZWYTOP-UHFFFAOYSA-N", "smiles": "CO[Si](COC(=O)C=C)(OC)OC"}, {"compound_id": 3458003, "pref_name": "2'-HYDROXY-4',6'-DIISOPRENYLOXYCHALCONE", "inchikey": "SWDKAAQXYZRUJB-ZHACJKMWSA-N", "inchi": "InChI=1S/C24H26O4/c1-17(2)12-13-27-23-15-20(28-16-18(3)4)14-22(26)24(23)21(25)11-10-19-8-6-5-7-9-19/h5-12,14-16,26H,13H2,1-4H3/b11-10+", "smiles": "CC(=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)\\C=C\\c2ccccc2)C"}, {"compound_id": 3244577, "pref_name": "5-[(2-CHLOROETHYL)SULPHONYL]BICYCLO[2.2.1]HEPTANE-2-CARBONYL CHLORIDE", "inchikey": "LCOLLZNVOZERDL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14Cl2O3S/c11-1-2-16(14,15)9-5-6-3-7(9)4-8(6)10(12)13/h6-9H,1-5H2", "smiles": "O=C(Cl)C1CC2CC1CC2S(=O)(=O)CCCl"}, {"compound_id": 3207704, "pref_name": "5-[[2,4-DIHYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "LGXQDISFLSBKEI-UHFFFAOYSA-N", "inchi": "InChI=1/C28H18N8O14S2/c37-21-7-5-16(36(43)44)11-19(21)31-33-25-22(38)8-6-18(27(25)39)30-32-20-12-17(51(45,46)47)9-13-10-23(52(48,49)50)26(28(40)24(13)20)34-29-14-1-3-15(4-2-14)35(41)42/h1-12,37-40H,(H,45,46,47)(H,48,49,50)", "smiles": "Oc2c(ccc(O)c2N=Nc1cc(ccc1O)[N+]([O-])=O)N=Nc5cc(cc4cc(c(N=Nc3ccc(cc3)[N+]([O-])=O)c(O)c45)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3199207, "pref_name": "11-[3-(DIMETHYLAMINO)PROPYL]-6,11-DIHYDRODIBENZ[B,E]OXEPIN-11-OL", "inchikey": "ZEKLFUWSVQYTOO-UHFFFAOYSA-N", "inchi": "InChI=1/C19H23NO2/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3", "smiles": "OC1(C=2C=CC=CC2OCC=3C=CC=CC31)CCCN(C)C"}, {"compound_id": 3457342, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-4-CHLOROBENZAMIDE", "inchikey": "SKMSFBYNXKHYRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23ClFN3O4/c24-16-3-1-15(2-4-16)20(29)26-18-9-11-23(12-10-18)21(30)28(22(31)27-23)13-14-32-19-7-5-17(25)6-8-19/h1-8,18H,9-14H2,(H,26,29)(H,27,31)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NC(=O)c4ccc(Cl)cc4)C2=O)cc1"}, {"compound_id": 2320151, "pref_name": "PHENYLBUTANOIC ACID", "inchikey": "OBKXEAXTFZPCHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)", "smiles": "O=C(O)CCCc1ccccc1"}, {"compound_id": 3445553, "pref_name": "2-DIETHYLAMINOETHYL 1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOLE-3-ACETATE", "inchikey": "XVKBQTSYYKTSTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29ClN2O4/c1-5-27(6-2)13-14-32-24(29)16-21-17(3)28(23-12-11-20(31-4)15-22(21)23)25(30)18-7-9-19(26)10-8-18/h7-12,15H,5-6,13-14,16H2,1-4H3", "smiles": "CCN(CC)CCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc(OC)cc13"}, {"compound_id": 3429634, "pref_name": "3-(2,4-DICHLOROBENZYL)-5-((2,4-DICHLOROTHIAZOL-5-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE(Z)-3-(2,4-DICHLOROBENZYL)-5-((2,4-DICHLOROTHIAZOL-5-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE ", "inchikey": "CCAIWBKCHYBPNY-WMZJFQQLSA-N", "inchi": "InChI=1S/C14H6Cl4N2O2S2/c15-7-2-1-6(8(16)3-7)5-20-12(21)10(24-14(20)22)4-9-11(17)19-13(18)23-9/h1-4H,5H2/b10-4-", "smiles": "Clc1ccc(CN2C(=O)S\\C(=C/c3sc(Cl)nc3Cl)\\C2=O)c(Cl)c1"}, {"compound_id": 3449583, "pref_name": "N,N'-(3,3'-(1,4-PHENYLENEBIS(METHYLENE))BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "YECLWZGOXPAQBL-YESHOFFLSA-N", "inchi": "InChI=1S/C26H26Cl2N10O4/c27-23-7-5-21(13-29-23)17-35-11-9-33(25(35)31-37(39)40)15-19-1-2-20(4-3-19)16-34-10-12-36(26(34)32-38(41)42)18-22-6-8-24(28)30-14-22/h1-8,13-14H,9-12,15-18H2/b31-25+,32-26+", "smiles": "[O-][N+](=O)\\N=C\\1/N(Cc2ccc(CN3CCN(Cc4ccc(Cl)nc4)/C/3=N/[N+](=O)[O-])cc2)CCN1Cc5ccc(Cl)nc5"}, {"compound_id": 3253853, "pref_name": "4-(ETHYL(2-HYDROXYETHYL)AMINO)-O-TOLUALDEHYDE", "inchikey": "QXOVGKFQCQCWIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-3-13(6-7-14)12-5-4-11(9-15)10(2)8-12/h4-5,8-9,14H,3,6-7H2,1-2H3", "smiles": "CCN(CCO)c1cc(C)c(C=O)cc1"}, {"compound_id": 3193349, "pref_name": "6-AMINOQUINOLINE", "inchikey": "RJSRSRITMWVIQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2", "smiles": "Nc1cc2cccnc2cc1"}, {"compound_id": 3240906, "pref_name": "1,5-DIMETHOXYPENTANE", "inchikey": "NFCBHIFOKVDBCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O2/c1-8-6-4-3-5-7-9-2/h3-7H2,1-2H3", "smiles": "COCCCCCOC"}, {"compound_id": 3448857, "pref_name": "(2R,3S,3AS,9BR)-2-ETHYL-3-(THIOPHEN-2-YLMETHOXY)-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "WGKPDVOUKGRXAK-BDXSIMOUSA-N", "inchi": "InChI=1S/C18H20O3S/c1-2-15-17(20-11-13-7-5-9-22-13)18-16(21-15)14-8-4-3-6-12(14)10-19-18/h3-9,15-18H,2,10-11H2,1H3/t15-,16-,17+,18+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OCc4cccs4"}, {"compound_id": 3439836, "pref_name": "3-(3-PHENETHYL-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YLIMINO)INDOLIN-2-ONE", "inchikey": "ZFOAYZDEJLQUAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5OS/c24-17-16(13-8-4-5-9-14(13)19-17)22-23-15(20-21-18(23)25)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,25)(H,19,22,24)", "smiles": "O=C1Nc2ccccc2/C/1=N/N3C(=S)NN=C3CCc4ccccc4"}, {"compound_id": 3212526, "pref_name": "PURINE", "inchikey": "KDCGOANMDULRCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)", "smiles": "C1=C2C(=NC=N2)N=CN1"}, {"compound_id": 3210116, "pref_name": "2-ETHYLHEXYL UNDECYL PHTHALATE", "inchikey": "JCLYNTWIDKAJSK-UHFFFAOYSA-N", "inchi": "InChI=1/C27H44O4/c1-4-7-9-10-11-12-13-14-17-21-30-26(28)24-19-15-16-20-25(24)27(29)31-22-23(6-3)18-8-5-2/h15-16,19-20,23H,4-14,17-18,21-22H2,1-3H3", "smiles": "O=C(OCCCCCCCCCCC)C=1C=CC=CC1C(=O)OCC(CC)CCCC"}, {"compound_id": 2126651, "pref_name": "ETHAMBUTOL", "inchikey": "AEUTYOVWOVBAKS-UWVGGRQHSA-N", "inchi": "InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1", "smiles": "CC[C@@H](CO)NCCN[C@@H](CC)CO"}, {"compound_id": 3455321, "pref_name": "2-CHLORO-N-ETHYL-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "KDXVIUWGJQEGCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClNO/c1-4-16(13(17)10-15)14(11(2)3)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3", "smiles": "CCN(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3216117, "pref_name": "2,4,6-TRIMETHOXYBENZONITRILE", "inchikey": "GBRHJUMDNWLSCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-5H,1-3H3", "smiles": "COc1cc(OC)c(C#N)c(OC)c1"}, {"compound_id": 3235720, "pref_name": "DIISOOCTYL 3,3-[(DIBUTYLSTANNYLENE)BIS(THIO)]DIPROPIONATE", "inchikey": "PSSJZBIVTOSSIU-UHFFFAOYSA-L", "inchi": "InChI=1S/2C11H22O2S.2C4H9.Sn/c2*1-9(2)7-11(3,4)8-13-10(12)5-6-14;2*1-3-4-2;/h2*9,14H,5-8H2,1-4H3;2*1,3-4H2,2H3;/q;;;;+2/p-2", "smiles": "CCCC[Sn](|[S]CCC(=O)OCC(C)(C)CC(C)C)(|[S]CCC(=O)OCC(C)(C)CC(C)C)CCCC"}, {"compound_id": 2128118, "pref_name": "SALSALATE", "inchikey": "WVYADZUPLLSGPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)", "smiles": "O=C(Oc1ccccc1C(=O)O)c1ccccc1O"}, {"compound_id": 3209664, "pref_name": "3-(DIAMINOMETHYLIDENE)-1-(HYDROXYMETHYL)-1-METHYLGUANIDINE  (METFORMIN MET 4 - 145)", "inchikey": "VTIXDAPHUHPSFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N5O/c1-9(2-10)4(7)8-3(5)6/h10H,2H2,1H3,(H5,5,6,7,8)", "smiles": "N(CO)(C)C(NC(N)=N)=N"}, {"compound_id": 3252146, "pref_name": "PLUMBANE, TETRAKIS(1-METHYLETHYL)-", "inchikey": "DMTMQVNOOBTJCV-UHFFFAOYSA-N", "inchi": "InChI=1S/4C3H7.Pb/c4*1-3-2;/h4*3H,1-2H3;", "smiles": "CC(C)[Pb](C(C)C)(C(C)C)C(C)C"}, {"compound_id": 3233867, "pref_name": "ARVENIN II", "inchikey": "KSENPDOZJGRJHR-GPWVBDSWSA-N", "smiles": "CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O"}, {"compound_id": 3193690, "pref_name": "3,4-DIBROMOHEXAHYDROPHTHALIC ACID", "inchikey": "DIPJGMPDQLOXKH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10Br2O4/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h3-6H,1-2H2,(H,11,12)(H,13,14)", "smiles": "O=C(O)C1CCC(Br)C(Br)C1C(=O)O"}, {"compound_id": 3443309, "pref_name": "2-[N-(4-METHYLBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "HCNIMLIOOCUSRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5O2S/c1-14-4-2-6-16-17(14)22-20(28-16)23-18-15(5-3-7-21-18)19(27)25-10-8-24(9-11-25)12-13-26/h2-7,26H,8-13H2,1H3,(H,21,22,23)", "smiles": "Cc1cccc2sc(Nc3ncccc3C(=O)N4CCN(CCO)CC4)nc12"}, {"compound_id": 3251102, "pref_name": "5-METHYLHEPTYL 3-MERCAPTOPROPIONATE", "inchikey": "WSEANFMTJISBJG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2S/c1-3-10(2)6-4-5-8-13-11(12)7-9-14/h10,14H,3-9H2,1-2H3", "smiles": "O=C(OCCCCC(C)CC)CCS"}, {"compound_id": 3224138, "pref_name": "2H-PYRAN-2-ONE, 5-BUTYL-5-ETHYLTETRAHYDRO-", "inchikey": "BACWTVIXOCGZHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-5-7-11(4-2)8-6-10(12)13-9-11/h3-9H2,1-2H3", "smiles": "CCCCC1(CC)CCC(=O)OC1"}, {"compound_id": 3203158, "pref_name": "TRIMETHOXYOCTYLSILANE", "inchikey": "NMEPHPOFYLLFTK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H26O3Si/c1-5-6-7-8-9-10-11-15(12-2,13-3)14-4/h5-11H2,1-4H3", "smiles": "O(C)[Si](OC)(OC)CCCCCCCC"}, {"compound_id": 3214151, "pref_name": "4,5-DIPHENYL-2-MERCAPTOIMIDAZOLE", "inchikey": "GMTAWLUJHGIUPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2S/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18)", "smiles": "S=c1[nH]c(c([nH]1)c1ccccc1)c1ccccc1"}, {"compound_id": 3253826, "pref_name": "2H-PYRAN-2-ONE, TETRAHYDRO-5-PROPYL-", "inchikey": "FTHJRZWIHWGZSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-2-3-7-4-5-8(9)10-6-7/h7H,2-6H2,1H3/t7-/m1/s1", "smiles": "O=C1OCC(CCC)CC1"}, {"compound_id": 3259477, "pref_name": "ETHYL 2-[4-(2,2-DICHLOROCYCLOPROPYL)PHENOXY]-2-METHYLPROPIONATE", "inchikey": "UHYJTDLWNOQAFE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18Cl2O3/c1-4-19-13(18)14(2,3)20-11-7-5-10(6-8-11)12-9-15(12,16)17/h5-8,12H,4,9H2,1-3H3", "smiles": "O=C(OCC)C(OC1=CC=C(C=C1)C2CC2(Cl)Cl)(C)C"}, {"compound_id": 3208118, "pref_name": "4-FLUORO-4'-HYDROXYBENZOPHENONE", "inchikey": "HLRVUOFDBXRZBI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9FO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,15H", "smiles": "O=C(C1=CC=C(F)C=C1)C2=CC=C(O)C=C2"}, {"compound_id": 3193145, "pref_name": "NERVONIC ACID", "inchikey": "GWHCXVQVJPWHRF-KTKRTIGZSA-N", "inchi": "InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-", "smiles": "CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 2126255, "pref_name": "CIMICOXIB", "inchikey": "KYXDNECMRLFQMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)", "smiles": "COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F"}, {"compound_id": 3254118, "pref_name": "3-METHYL-4-NITROPYRIDINE 1-OXIDE", "inchikey": "SSOURMYKACOBIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3", "smiles": "O=n1ccc(c(c1)C)N(=O)=O"}, {"compound_id": 3236567, "pref_name": "BENZAMIDE, 2-AMINO-5-(4-AMINOPHENOXY)-", "inchikey": "BYSLVGKEWPEEPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O2/c14-8-1-3-9(4-2-8)18-10-5-6-12(15)11(7-10)13(16)17/h1-7H,14-15H2,(H2,16,17)", "smiles": "NC(=O)c1c(N)ccc(Oc2ccc(N)cc2)c1"}, {"compound_id": 3242286, "pref_name": "(2S,3S,4S,5R)-6-[[5-(CARBOXYMETHYL)-4-METHYL-9-OXOXANTHEN-3-YL]METHOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "OQSVSSLJNHMAPI-GWQNJANKSA-N", "inchi": 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5-[[4-[[4-[[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]-2-SULPHONATOPHENYL]AMINO]-6-MORPHOLINO-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]SALICYLATE", "inchikey": "GKOWVKUBQLNSJG-UHFFFAOYSA-L", "inchi": "InChI=1/C40H32N10O12S2.2Na.H2/c41-34-31(64(59,60)61)19-28(32-33(34)36(53)25-4-2-1-3-24(25)35(32)52)42-22-9-11-27(30(18-22)63(56,57)58)44-39-45-38(46-40(47-39)50-13-15-62-16-14-50)43-20-5-7-21(8-6-20)48-49-23-10-12-29(51)26(17-23)37(54)55;;;/h1-12,17-19,42,51H,13-16,41H2,(H,54,55)(H,56,57,58)(H,59,60,61)(H2,43,44,45,46,47);;;1H/q;3*+1/p-3", "smiles": "[H+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC=3N=C(N=C(N3)N4CCOCC4)NC5=CC=C(C=C5S(=O)(=O)[O-])NC=6C=C(C(N)=C7C(=O)C=8C=CC=CC8C(=O)C67)S(=O)(=O)[O-])=CC=C1O"}, {"compound_id": 3440773, "pref_name": "PHTHALIC ACID 1-METHYL ESTER 2-[(5R,5AR,8AS,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]ESTER", "inchikey": "VMZURKNEXMPLSQ-UJODKQELSA-N", "inchi": 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"C[C@H]1OC(O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3211528, "pref_name": "BENZENESULFONIC ACID, 4-ETHYL-3-NITRO-", "inchikey": "VMAGMDKWMAYFDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO5S/c1-2-6-3-4-7(15(12,13)14)5-8(6)9(10)11/h3-5H,2H2,1H3,(H,12,13,14)", "smiles": "CCc1c(cc(cc1)S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3219691, "pref_name": "DIPOTASSIUM TITANATE(2-)", "inchikey": "WUEKQAQFWCROIB-UHFFFAOYSA-N", "inchi": "InChI=1S/2K.17O.8Ti/q2*+1;17*-2;8*+4", "smiles": "[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[K+].[K+].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]"}, {"compound_id": 3199376, "pref_name": "SORBITAN, DIDOCOSANOATE", "inchikey": "XLHKBKPYBHLCTJ-NEWJQEBSSA-N", "inchi": 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"smiles": "CCN(CCCl)c1ccc(C=O)cc1"}, {"compound_id": 3437273, "pref_name": "3-(5-CHLORO-2-OXOINDOLIN-3-YLIDENEAMINO)-2-(4-CHLOROPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "LLAVJYORWNORRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl2N3O2S/c18-10-3-1-9(2-4-10)17-22(14(23)8-25-17)21-15-12-7-11(19)5-6-13(12)20-16(15)24/h1-7,17H,8H2,(H,20,21,24)", "smiles": "Clc1ccc(cc1)C2SCC(=O)N2\\N=C\\3/C(=O)Nc4ccc(Cl)cc34"}, {"compound_id": 3439517, "pref_name": "N-CYCLOHEXYL-N-(2-(5-PHENYL-1H-1,2,4-TRIAZOL-3-YLTHIO)ETHYL)CYCLOHEXANAMINE", "inchikey": "JTTGOEFDZJUMKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N4S/c1-4-10-18(11-5-1)21-23-22(25-24-21)27-17-16-26(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1,4-5,10-11,19-20H,2-3,6-9,12-17H2,(H,23,24,25)", "smiles": "C(CN(C1CCCCC1)C2CCCCC2)Sc3n[nH]c(n3)c4ccccc4"}, {"compound_id": 3207062, "pref_name": "RICINOLEIC ACID", "inchikey": "WBHHMMIMDMUBKC-FMIVXFBMSA-N", "inchi": "InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+", "smiles": "CCCCCCC(O)CC=CCCCCCCCC(O)=O"}, {"compound_id": 3235127, "pref_name": "N(TAU)-RIBOSYLHISTIDINE", "inchikey": "TTYCFBAOLXCFAB-VAPHQMJDSA-N", "inchi": "InChI=1S/C11H17N3O6/c12-6(11(18)19)1-5-2-14(4-13-5)10-9(17)8(16)7(3-15)20-10/h2,4,6-10,15-17H,1,3,12H2,(H,18,19)/t6-,7+,8+,9+,10+/m0/s1", "smiles": "N[C@@H](Cc1cn(cn1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(O)=O"}, {"compound_id": 3195177, "pref_name": "2-ETHOXYBENZOYL CHLORIDE", "inchikey": "MDKAAWDKKBFSTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3", "smiles": "CCOc1c(cccc1)C(=O)Cl"}, {"compound_id": 3446544, "pref_name": "3-CHLORO-N-(2,6-DINITRO-3-(2,2,2-TRIFLUOROETHOXY)-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "YZHLDWMDHAWBDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H6ClF9N4O5/c16-7-1-5(14(20,21)22)3-26-12(7)27-9-8(28(30)31)2-6(15(23,24)25)11(10(9)29(32)33)34-4-13(17,18)19/h1-3H,4H2,(H,26,27)", "smiles": "[O-][N+](=O)c1cc(c(OCC(F)(F)F)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 2319218, "pref_name": "LACHESINE CHLORIDE", "inchikey": "TVCAZGSWNBZVJN-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H26NO3.ClH/c1-4-21(2,3)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,4,15-16H2,1-3H3;1H/q+1;/p-1", "smiles": "CC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.[Cl-]"}, {"compound_id": 3252659, "pref_name": "4,8-DIAMINO-2-BROMO-1,5-NAPHTHOQUINONE", "inchikey": "QNJNNTFJLYJDFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7BrN2O2/c11-4-3-6(13)8-7(14)2-1-5(12)9(8)10(4)15/h1-3,9,12H,13H2", "smiles": "NC1=C2C(=O)C(=CC(=C2C(=O)C=C1)N)Br"}, {"compound_id": 3194977, "pref_name": "7-AMINO-4-(TRIFLUOROMETHYL)-2-BENZOPYRONE", "inchikey": "JBNOVHJXQSHGRL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2", "smiles": "O=C1OC=2C=C(N)C=CC2C(=C1)C(F)(F)F"}, {"compound_id": 3451436, "pref_name": "3-(3-CHLOROPHENYL)-N,N-DIPROPYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "NOAYTONEUMEGIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN3S/c1-3-9-19(10-4-2)16(21)20-11-8-15(18-20)13-6-5-7-14(17)12-13/h5-7,12H,3-4,8-11H2,1-2H3", "smiles": "CCCN(CCC)C(=S)N1CCC(=N1)c2cccc(Cl)c2"}, {"compound_id": 2322208, "pref_name": "ACLIMOSTAT", "inchikey": "QJWJPMLDQYEPPW-AUKZVGPFSA-N", "inchi": "InChI=1S/C26H42N2O6/c1-18(2)5-6-21-25(3,34-21)23-22(30-4)20(7-9-26(23)17-32-26)33-24(29)28-15-19(16-28)8-10-27-11-13-31-14-12-27/h5,19-23H,6-17H2,1-4H3/t20-,21-,22-,23-,25+,26+/m1/s1", "smiles": "CO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCOCC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C"}, {"compound_id": 3224220, "pref_name": "2-BENZYL-3-METHYLCYCLOPENT-2-EN-1-ONE", "inchikey": "CCXVNJKURYRXRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O/c1-10-7-8-13(14)12(10)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3", "smiles": "CC1=C(Cc2ccccc2)C(=O)CC1"}, {"compound_id": 3448277, "pref_name": "2-AMYLTHIO-5-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-1,3,4-OXADIAZOLE", "inchikey": "HFAVQNKJWYODGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClN4OS/c1-4-6-7-8-20-13-16-15-12(19-13)11-10(14)9(5-2)17-18(11)3/h4-8H2,1-3H3", "smiles": "CCCCCSc1oc(nn1)c2c(Cl)c(CC)nn2C"}, {"compound_id": 3243633, "pref_name": "3-[(2-HYDROXYTETRADECYL)THIO]PROPIONIC ACID", "inchikey": "BDJVDTNFHGGXPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)15-21-14-13-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)", "smiles": "O=C(O)CCSCC(O)CCCCCCCCCCCC"}, {"compound_id": 3433996, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(2-CHLORO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "ADNACZXWNUISIU-UFFVCSGVSA-N", "inchi": "InChI=1S/C19H17ClN4O2/c1-3-24-11-15(17(25)14-9-8-12(2)22-18(14)24)19(26)23-21-10-13-6-4-5-7-16(13)20/h4-11H,3H2,1-2H3,(H,23,26)/b21-10+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccccc2Cl)C(=O)c3ccc(C)nc13"}, {"compound_id": 3436099, "pref_name": "(R)-11-AMINO-12-(4-METHOXYPHENYL)-3,3-DIMETHYL-2,3,4,7,8,9,10,12-OCTAHYDRO-1H-CHROMENO[2,3-B]QUINOLIN-1-ONE", "inchikey": "VVYFOYULCYLMAM-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H28N2O3/c1-25(2)12-18(28)21-19(13-25)30-24-22(20(21)14-8-10-15(29-3)11-9-14)23(26)16-6-4-5-7-17(16)27-24/h8-11,20H,4-7,12-13H2,1-3H3,(H2,26,27)/t20-/m0/s1", "smiles": "COc1ccc(cc1)[C@H]2C3=C(CC(C)(C)CC3=O)Oc4nc5CCCCc5c(N)c24"}, {"compound_id": 3428611, "pref_name": "6-METHYL-2-(4-NITRO-PHENYL)-CHROMEN-4-ONE ", "inchikey": "CRIYWWZALOCTHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11NO4/c1-10-2-7-15-13(8-10)14(18)9-16(21-15)11-3-5-12(6-4-11)17(19)20/h2-9H,1H3", "smiles": "Cc1ccc2OC(=CC(=O)c2c1)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3202163, "pref_name": "CYCLOPENTANOL", "inchikey": "XCIXKGXIYUWCLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2", "smiles": "OC1CCCC1"}, {"compound_id": 2318596, "pref_name": "CYTIDINE", "inchikey": "UHDGCWIWMRVCDJ-XVFCMESISA-N", "inchi": "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1", "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1"}, {"compound_id": 3459551, "pref_name": "N,N',N''-(2,2',2''-NITRILOTRIS(ETHANE-2,1-DIYL)TRIS(3-HYDROXY-1-METHYL-4-OXO-1,4-DIHYDROPYRIDINE-2-CARBOXAMIDE)", "inchikey": "ZFWZLHWTYQJPDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H33N7O9/c1-31-10-4-16(35)22(38)19(31)25(41)28-7-13-34(14-8-29-26(42)20-23(39)17(36)5-11-32(20)2)15-9-30-27(43)21-24(40)18(37)6-12-33(21)3/h4-6,10-12,38-40H,7-9,13-15H2,1-3H3,(H,28,41)(H,29,42)(H,30,43)", "smiles": "CN1C=CC(=O)C(=C1C(=O)NCCN(CCNC(=O)C2=C(O)C(=O)C=CN2C)CCNC(=O)C3=C(O)C(=O)C=CN3C)O"}, {"compound_id": 3226522, "pref_name": "1-DECANETHIOL", "inchikey": "VTXVGVNLYGSIAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22S/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3", "smiles": "CCCCCCCCCCS"}, {"compound_id": 3460400, "pref_name": "N'-(CHLOROACETYL)-2,4,7-TRIOXO-1,2,3,4,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDINE-5-CARBOHYDRAZIDE", "inchikey": "NKPAIYCNTAIIHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClN5O5/c11-2-5(18)15-16-8(19)3-1-4(17)12-7-6(3)9(20)14-10(21)13-7/h1H,2H2,(H,15,18)(H,16,19)(H3,12,13,14,17,20,21)", "smiles": "ClCC(=O)NNC(=O)C1=CC(=O)NC2=C1C(=O)NC(=O)N2"}, {"compound_id": 3243149, "pref_name": "NICOTINIC ACID, 2-ESTER WITH 2,4'-DIHYDROXY-3'-METHOXYACETOPHENONE", "inchikey": "FELGAPTYPKHPJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO5/c1-20-14-7-10(4-5-12(14)17)13(18)9-21-15(19)11-3-2-6-16-8-11/h2-8,17H,9H2,1H3", "smiles": "COc1c(O)ccc(c1)C(=O)COC(=O)c1cccnc1"}, {"compound_id": 3212664, "pref_name": "[(2R)-2-[[(4S)-4-AMINO-4-CARBOXYBUTANOYL]AMINO]-3-(CARBOXYMETHYLAMINO)-3-OXOPROPYL]SULFANYL-[4-(4-AMINOPHENYL)SULFONYLPHENYL]-OXOAZANIUM", "inchikey": "QVAUUWUVKOENDA-ROUUACIJSA-N", "inchi": "InChI=1S/C22H27N5O9S2/c23-13-1-5-15(6-2-13)38(35,36)16-7-3-14(4-8-16)27(34)37-12-18(21(31)25-11-20(29)30)26-19(28)10-9-17(24)22(32)33/h1-8,17-18,27H,9-12,23-24H2,(H,25,31)(H,26,28)(H,29,30)(H,32,33)/t17-,18-/m0/s1", "smiles": "c1cc(ccc1N)S(=O)(=O)c1ccc(cc1)[N](=O)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O"}, {"compound_id": 3230493, "pref_name": "2-(4-AMINOPIPERAZIN-1-YL)ETHANOL", "inchikey": "XAOHWSFGKCJOGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N3O/c7-9-3-1-8(2-4-9)5-6-10/h10H,1-7H2", "smiles": "NN1CCN(CCO)CC1"}, {"compound_id": 3199616, "pref_name": "BENZONITRILE, 2,6-DIMETHOXY-", "inchikey": "XHAHKSSLDJIEDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,1-2H3", "smiles": "COc1cccc(OC)c1C#N"}, {"compound_id": 3197059, "pref_name": "ACETIC ACID--DIETHYLDISILOXANE-1,1,3,3-TETROL (4/1)", "inchikey": "GDRIBHQAKJEVOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H14O5Si2/c1-3-10(5,6)9-11(7,8)4-2/h5-8H,3-4H2,1-2H3", "smiles": "CC(O)=O.CC(O)=O.CC(O)=O.CC(O)=O.CC[Si](O)(O)O[Si](O)(O)CC"}, {"compound_id": 3249005, "pref_name": "PROPANAMIDE, 3-CHLORO-N-[2-[(2-CYANO-4-NITROPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]-", "inchikey": "DZCVQWOJMDITIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN6O3/c1-3-26(4-2)15-5-8-18(19(12-15)23-20(28)9-10-21)25-24-17-7-6-16(27(29)30)11-14(17)13-22/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,23,28)", "smiles": "CCN(CC)c1cc(NC(=O)CCCl)c(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N"}, {"compound_id": 3227627, "pref_name": "ALPHA-D-GLUCOPYRANOSIDE, BETA-D-FRUCTOFURANOSYL, HEXADECANOATE", "inchikey": "ODCGMAWJSFNWJQ-ZRVLSRDKSA-N", "inchi": "InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(32)38-26-23(34)20(17-30)39-28(26,18-31)40-27-25(36)24(35)22(33)19(16-29)37-27/h19-20,22-27,29-31,33-36H,2-18H2,1H3/t19-,20-,22+,23+,24+,25+,26-,27+,28+/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC1(CO)OC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3456737, "pref_name": "(R)-6-CARBAMOYLMETHYLOXY-2,3-DIMETHOXYPHENANTHRO-[9,10-B]INDOLIZIDINE", "inchikey": "WNRWVFNKJBKSSV-CYBMUJFWSA-N", "inchi": "InChI=1S/C23H24N2O4/c1-27-21-10-18-16-8-13-4-3-7-25(13)12-20(16)15-6-5-14(29-23(24)26)9-17(15)19(18)11-22(21)28-2/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3,(H2,24,26)/t13-/m1/s1", "smiles": "COc1cc2c3C[C@H]4CCCN4Cc3c5ccc(OC(=O)N)cc5c2cc1OC"}, {"compound_id": 3251128, "pref_name": "(Z)-DODEC-7-ENOL", "inchikey": "WWDOVTHLTQFGOZ-WAYWQWQTSA-N", "inchi": "InChI=1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,13H,2-4,7-12H2,1H3", "smiles": "OCCCCCCC=CCCCC"}, {"compound_id": 3203085, "pref_name": "HOMPRENORPHINE", "inchikey": "QRKTXOUBZSDKCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H37NO4/c1-5-25(2,30)20-15-26-10-11-28(20,32-4)24-27(26)12-13-29(16-17-6-7-17)21(26)14-18-8-9-19(31-3)23(33-24)22(18)27/h8-11,17,20-21,24,30H,5-7,12-16H2,1-4H3", "smiles": "CCC(C)(O)C1CC23C=CC1(OC)C4Oc5c(OC)ccc6CC2N(CCC34c56)CC7CC7"}, {"compound_id": 3256010, "pref_name": "1,2-BIS((CHLOROCARBONYL)OXY)ETHANE", "inchikey": "FMACOGSACRRIMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Cl2O4/c5-3(7)9-1-2-10-4(6)8/h1-2H2", "smiles": "ClC(=O)OCCOC(=O)Cl"}, {"compound_id": 3433564, "pref_name": "3-(2,4-DIMETHYLPHENYLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "MAPDFORKFJWBKT-RWEWTDSWSA-N", "inchi": "InChI=1S/C24H36N4OS/c1-19-13-14-21(20(2)18-19)26-23-27-28-24(30-23)15-10-8-6-4-3-5-7-9-12-22(29)25-17-11-16-24/h13-14,18H,3-12,15-17H2,1-2H3,(H,25,29)/b26-23-", "smiles": "Cc1ccc(\\N=C\\2/SC3(CCCCCCCCCCC(=O)NCCC3)N=N2)c(C)c1"}, {"compound_id": 3432793, "pref_name": "METHYL 2,5-DIHYDROXYBENZOATE", "inchikey": "XGDPKUKRQHHZTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3", "smiles": "COC(=O)c1cc(O)ccc1O"}, {"compound_id": 3428782, "pref_name": "1-BUTYL-3-METHYL-5-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRAZOLE-4-CARBALDEHYDE ", "inchikey": "HGOSFEKMGFXCPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N6O/c1-3-4-13-29-22(21(15-30)16(2)26-29)14-17-9-11-18(12-10-17)19-7-5-6-8-20(19)23-24-27-28-25-23/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,25,27,28)", "smiles": "CCCCn1nc(C)c(C=O)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3251002, "pref_name": "CELESTOLIDE", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3", "smiles": "CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C"}, {"compound_id": 3218621, "pref_name": "QUINO[2,3-B]ACRIDINE-7,14-DIONE, 5,12-DIHYDRO-2-METHYL-", "inchikey": "MHNYFZUKHPYYCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N2O2/c1-11-6-7-17-13(8-11)21(25)15-10-18-14(9-19(15)23-17)20(24)12-4-2-3-5-16(12)22-18/h2-10H,1H3,(H,22,24)(H,23,25)", "smiles": "Cc1cc2c([nH]c3cc4c([nH]c5c(cccc5)c4=O)cc3c2=O)cc1"}, {"compound_id": 3208404, "pref_name": "3-(1,3-BENZODIOXOL-5-YL)-1-METHYLPROPYL ACETATE", "inchikey": "WPDTWMWIRBCOSB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O4/c1-9(17-10(2)14)3-4-11-5-6-12-13(7-11)16-8-15-12/h5-7,9H,3-4,8H2,1-2H3", "smiles": "O=C(OC(C)CCC1=CC=C2OCOC2=C1)C"}, {"compound_id": 3446902, "pref_name": "4-BROMO-N-(4-CHLOROBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE ", "inchikey": "QVWCBMOTDJRONN-RUDMXATFSA-N", "inchi": "InChI=1S/C16H21BrClNO/c1-12(2)10-19(16(20)9-4-13(3)17)11-14-5-7-15(18)8-6-14/h4-9,12-13H,10-11H2,1-3H3/b9-4+", "smiles": "CC(C)CN(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(C)Br"}, {"compound_id": 2320409, "pref_name": "ELSUBRUTINIB", "inchikey": "UNHZLHSLZZWMNP-LLVKDONJSA-N", "inchi": "InChI=1S/C17H19N3O2/c1-2-15(21)20-9-3-4-11(10-20)12-5-6-14(17(18)22)16-13(12)7-8-19-16/h2,5-8,11,19H,1,3-4,9-10H2,(H2,18,22)/t11-/m1/s1", "smiles": "C=CC(=O)N1CCC[C@@H](c2ccc(C(N)=O)c3[nH]ccc23)C1"}, {"compound_id": 3218148, "pref_name": "O-IODOANILINE", "inchikey": "UBPDKIDWEADHPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2", "smiles": "Nc1c(I)cccc1"}, {"compound_id": 3456278, "pref_name": "O-ETHYL O-PHENETHYL PHOSPHOROCHLORIDOTHIOATE", "inchikey": "SAASHYCAMADWOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClO2PS/c1-2-12-14(11,15)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "smiles": "CCOP(=S)(Cl)OCCc1ccccc1"}, {"compound_id": 3260764, "pref_name": "PARAMETHASONE 21-ACETATE", "inchikey": "HYRKAAMZBDSJFJ-LFDBJOOHSA-N", "inchi": "InChI=1/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C32)C"}, {"compound_id": 3236261, "pref_name": "ISOCYANOMETHANE", "inchikey": "ZRKSVHFXTRFQFL-UHFFFAOYSA-N", "inchi": "InChI=1/C2H3N/c1-3-2/h1H3", "smiles": "[C-]#[N+]C"}, {"compound_id": 3209271, "pref_name": "3-DIMETHYLAMINOPROPIONITRILE", "inchikey": "MTPJEFOSTIKRSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2/c1-7(2)5-3-4-6/h3,5H2,1-2H3", "smiles": "CN(C)CCC#N"}, {"compound_id": 3193235, "pref_name": "NORVINISTERONE", "inchikey": "VOJYZDFYEHKHAP-XGXHKTLJSA-N", "inchi": "InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3,12,15-18,22H,1,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C=C"}, {"compound_id": 3241639, "pref_name": "OCTYL VALERATE", "inchikey": "OUYCCOBIJYUMAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCCCOC(=O)CCCC"}, {"compound_id": 3236744, "pref_name": "PHOSPHINE OXIDE, HEXYLDIOCTYL-", "inchikey": "MKEFGIKZZDCMQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H47OP/c1-4-7-10-13-15-18-21-24(23,20-17-12-9-6-3)22-19-16-14-11-8-5-2/h4-22H2,1-3H3", "smiles": "CCCCCCCCP(=O)(CCCCCC)CCCCCCCC"}, {"compound_id": 3212225, "pref_name": "2,4(3H,5H)-PYRIMIDINEDIONE, 5-DIAZO-", "inchikey": "VEOLNAAQJHGJPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2N4O2/c5-8-2-1-6-4(10)7-3(2)9/h1H,(H,7,9,10)", "smiles": "[N-]=[N+]=C1C=NC(=O)NC1=O"}, {"compound_id": 3196057, "pref_name": "S-BENZYL-N-[TERT-BUTOXYCARBONYL]-L-CYSTEINE", "inchikey": "IFVORPLRHYROAA-LBPRGKRZSA-N", "inchi": "InChI=1/C15H21NO4S/c1-15(2,3)20-14(19)16-12(13(17)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CSCC=1C=CC=CC1"}, {"compound_id": 3457743, "pref_name": "6-FLUORO-5-METHOXY-1'-(PYRIDIN-2-YLMETHYL)-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-ONE", "inchikey": "AHIDWEDOSKKCJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17FN2O3/c1-27-20-10-16-19(11-17(20)23)28-13-22(16)15-7-2-3-8-18(15)25(21(22)26)12-14-6-4-5-9-24-14/h2-11H,12-13H2,1H3", "smiles": "COc1cc2c(OCC23C(=O)N(Cc4ccccn4)c5ccccc35)cc1F"}, {"compound_id": 3457266, "pref_name": "4-(3-BROMOPHENYL)-3-CHLORO-1-(5-((2-(4-CHLOROBENZOYL)-4-METHYLPHENOXY)METHYL)-1,3,4-OXADIAZOL-2-YL)AZETIDIN-2-ONE", "inchikey": "NRKQHZGUKJFYBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18BrCl2N3O4/c1-14-5-10-20(19(11-14)24(33)15-6-8-18(28)9-7-15)35-13-21-30-31-26(36-21)32-23(22(29)25(32)34)16-3-2-4-17(27)12-16/h2-12,22-23H,13H2,1H3", "smiles": "Cc1ccc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(c1)C(=O)c5ccc(Cl)cc5"}, {"compound_id": 3213302, "pref_name": "METHYLCYCLOPENTADIENE", "inchikey": "IYQYZZHQSZMZIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16/c1-7-3-11-9-5-8(2)10(6-9)12(11)4-7/h4-5,9-12H,3,6H2,1-2H3", "smiles": "CC1=CC2C(C1)C1CC2C(C)=C1"}, {"compound_id": 3197651, "pref_name": "N-(3-CHLOROALLYL)HEXAMINIUM CHLORIDE", "inchikey": "NHLGSOCDCYUGBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16Cl2N4/c10-2-1-3-15(11)7-12-4-13(8-15)6-14(5-12)9-15/h1-2H,3-9H2", "smiles": "ClC=CC[N]12(Cl)CN3CN(CN(C3)C1)C2"}, {"compound_id": 3193051, "pref_name": "P-[4-ISOPROPYL-1-PIPERAZINYL]PHENOL", "inchikey": "BMBPGRMBBHKAEP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20N2O/c1-11(2)14-7-9-15(10-8-14)12-3-5-13(16)6-4-12/h3-6,11,16H,7-10H2,1-2H3", "smiles": "OC1=CC=C(C=C1)N2CCN(CC2)C(C)C"}, {"compound_id": 3427537, "pref_name": "SID499329 ", "inchikey": "GDHFPJWOVNLKQP-WAYWQWQTSA-N", "inchi": "InChI=1S/C19H20O5/c1-13(20)24-19-17(22-3)11-15(12-18(19)23-4)6-5-14-7-9-16(21-2)10-8-14/h5-12H,1-4H3/b6-5-", "smiles": "COc1ccc(\\C=C/c2cc(OC)c(OC(=O)C)c(OC)c2)cc1"}, {"compound_id": 3451585, "pref_name": "2-(1-(5-BROMO-2-(4-CYANOBENZYLOXY)PHENYL)ETHYLIDENE)HYDRAZINECARBOXIMIDAMIDE", "inchikey": "OFPLYYXRAJKUOT-SSDVNMTOSA-N", "inchi": "InChI=1S/C17H16BrN5O/c1-11(22-23-17(20)21)15-8-14(18)6-7-16(15)24-10-13-4-2-12(9-19)3-5-13/h2-8H,10H2,1H3,(H4,20,21,23)/b22-11+", "smiles": "C\\C(=N/NC(=N)N)\\c1cc(Br)ccc1OCc2ccc(cc2)C#N"}, {"compound_id": 3195143, "pref_name": "LACTO-N-DIFUCOHEXOSE II", "inchikey": "QNSWVQWPVUZACH-XCVMNONQSA-N", "inchi": "InChI=1S/C38H65NO29/c1-9-18(48)22(52)25(55)35(59-9)64-29(12(46)4-40)30(13(47)5-41)65-38-28(58)33(21(51)15(7-43)62-38)68-34-17(39-11(3)45)32(67-37-27(57)24(54)20(50)14(6-42)61-37)31(16(8-44)63-34)66-36-26(56)23(53)19(49)10(2)60-36/h4,9-10,12-38,41-44,46-58H,5-8H2,1-3H3,(H,39,45)/t9-,10-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3226273, "pref_name": "1-CHLORO-4-(1-CHLORO-1-BUTENYL)BENZENE", "inchikey": "QFVHBWDSEZDIAV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10Cl2/c1-2-3-10(12)8-4-6-9(11)7-5-8/h3-7H,2H2,1H3", "smiles": "ClC1=CC=C(C=C1)C(Cl)=CCC"}, {"compound_id": 3437262, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3-METHYL-4-(2''-CARBOXYPHENYL HYDRAZONO)-2-PYRAZOLIN-5-ONE", "inchikey": "VDXVGXMQGYYBKK-PXLXIMEGSA-N", "inchi": "InChI=1S/C18H12ClN5O3S/c1-9-15(22-21-12-5-3-2-4-11(12)17(26)27)16(25)24(23-9)18-20-13-7-6-10(19)8-14(13)28-18/h2-8,21H,1H3,(H,26,27)/b22-15+", "smiles": "CC1=NN(C(=O)/C/1=N/Nc2ccccc2C(=O)O)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3237785, "pref_name": "METHANONE, (2-AMINO-5-CHLOROPHENYL)(2-CHLOROPHENYL)-", "inchikey": "KWZYIAJRFJVQDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2NO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2", "smiles": "Nc1ccc(Cl)cc1C(=O)c1c(Cl)cccc1"}, {"compound_id": 3448800, "pref_name": "1-BENZYL-3-(HYDROXY(PYRIDIN-3-YL)METHYL)PIPERIDIN-2-ONE", "inchikey": "XFWFBYWUNNWOCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O2/c21-17(15-8-4-10-19-12-15)16-9-5-11-20(18(16)22)13-14-6-2-1-3-7-14/h1-4,6-8,10,12,16-17,21H,5,9,11,13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3cccnc3"}, {"compound_id": 3214943, "pref_name": "ETHANAMINE, 2-CHLORO-N,N-DIETHYL-", "inchikey": "YMDNODNLFSHHCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3", "smiles": "CCN(CC)CCCl.[H+]"}, {"compound_id": 3428100, "pref_name": "(S)-3-(4-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)PHENYL)-2-(1H-PYRROL-1-YL)PROPANOIC ACID ", "inchikey": "OCWDFPOKWYMLGH-QHCPKHFHSA-N", "inchi": "InChI=1S/C25H24N2O4/c1-18-22(26-24(31-18)20-7-3-2-4-8-20)13-16-30-21-11-9-19(10-12-21)17-23(25(28)29)27-14-5-6-15-27/h2-12,14-15,23H,13,16-17H2,1H3,(H,28,29)/t23-/m0/s1", "smiles": "Cc1oc(nc1CCOc2ccc(C[C@@H](C(=O)O)n3cccc3)cc2)c4ccccc4"}, {"compound_id": 3241980, "pref_name": "2-METHYLPYRIDINE 1-OXIDE", "inchikey": "CFZKDDTWZYUZKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3", "smiles": "Cc1[n+]([O-])cccc1"}, {"compound_id": 3243161, "pref_name": "PERFLUORO-2-METHYLBUTANE", "inchikey": "MPEFSWGYIJNMCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F12/c6-1(3(9,10)11,4(12,13)14)2(7,8)5(15,16)17", "smiles": "FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3219761, "pref_name": "DEHYDROISOANDROSTERONE 3-GLUCURONIDE", "inchikey": "GLONBVCUAVPJFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)", "smiles": "CC12CCC3C(CC=C4CC(CCC34C)OC3OC(C(O)C(O)C3O)C(O)=O)C1CCC2=O"}, {"compound_id": 3227963, "pref_name": "N-(2-ETHYL-6-METHYLPHENYL)-2-HYDROXY-N-(1-METHOXYPROPAN-2-YL)ACETAMIDE (METOLACHLOR-HYDROXY)", "inchikey": "YRHZCHBPHOEWCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO3/c1-5-13-8-6-7-11(2)15(13)16(14(18)9-17)12(3)10-19-4/h6-8,12,17H,5,9-10H2,1-4H3", "smiles": "CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CO"}, {"compound_id": 3225348, "pref_name": "BENZOYL CHLORIDE, 3,4,5-TRIMETHOXY-", "inchikey": "BUHYMJLFRZAFBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)C(=O)Cl"}, {"compound_id": 3194990, "pref_name": "[3-(TRIFLUOROMETHYL)PHENYL]UREA", "inchikey": "FQEIBEOBXKJAMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7F3N2O/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)", "smiles": "NC(=O)Nc1cc(ccc1)C(F)(F)F"}, {"compound_id": 3193185, "pref_name": "GLYCOCHENODEOXYCHOLATE-3-SULFATE", "inchikey": "DKXXSIJHWWVNMO-RJVKTHQKSA-N", "inchi": "InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18?,19?,20?,21-,24?,25+,26-/m1/s1", "smiles": "C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)C3CC[C@]12C)O[S](O)(=O)=O"}, {"compound_id": 3219502, "pref_name": "LEUROSINE", "inchikey": "LPGWZGMPDKDHEP-HLTPFJCJSA-N", "inchi": 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"O=C(O)CCC(NC(=O)C1=CC=C(C=C1)N(=O)=O)C(=O)O"}, {"compound_id": 3439823, "pref_name": "N-(3-((E)-3-(3-BROMO-2,4,6-TRIMETHOXYPHENYL)ACRYLOYL)PHENYL)-4-FLUOROBENZAMIDE", "inchikey": "MDODBMBGQSORJT-VAWYXSNFSA-N", "inchi": "InChI=1S/C25H21BrFNO5/c1-31-21-14-22(32-2)23(26)24(33-3)19(21)11-12-20(29)16-5-4-6-18(13-16)28-25(30)15-7-9-17(27)10-8-15/h4-14H,1-3H3,(H,28,30)/b12-11+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)c(OC)c1Br"}, {"compound_id": 3251994, "pref_name": "CLOCIGUANIL", "inchikey": "XBWXVXLHPIHPSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Cl2N5O/c1-12(2)18-10(15)17-11(16)19(12)6-20-7-3-4-8(13)9(14)5-7/h3-5H,6H2,1-2H3,(H4,15,16,17,18)", "smiles": "[H+].[Cl-].CC1(C)N=C(N)N=C(N)N1COc2ccc(Cl)c(Cl)c2"}, {"compound_id": 3216243, "pref_name": "TRANS-2-AMINO-N-(4-HYDROXYCYCLOHEXYL)BENZAMIDE", "inchikey": "RODNVULEJJJVHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O2/c14-12-4-2-1-3-11(12)13(17)15-9-5-7-10(16)8-6-9/h1-4,9-10,16H,5-8,14H2,(H,15,17)/t9-,10+", "smiles": "Nc1c(cccc1)C(=O)NC1CCC(O)CC1"}, {"compound_id": 3243750, "pref_name": "PIQUIZIL", "inchikey": "NXVJUZJOJFBHLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N4O4/c1-13(2)11-27-19(24)23-7-5-22(6-8-23)18-14-9-16(25-3)17(26-4)10-15(14)20-12-21-18/h9-10,12-13H,5-8,11H2,1-4H3", "smiles": "COc1cc2ncnc(N3CCN(CC3)C(=O)OCC(C)C)c2cc1OC"}, {"compound_id": 3201954, "pref_name": "TRIBUTYLTINCYANAT", "inchikey": "LLDUEXYZJWDSJM-UHFFFAOYSA-M", "inchi": "InChI=1S/3C4H9.CHNO.Sn/c3*1-3-4-2;2-1-3;/h3*1,3-4H2,2H3;3H;/q;;;;+1/p-1", "smiles": "CCCC[Sn](|[O]C#N)(CCCC)CCCC"}, {"compound_id": 3204568, "pref_name": "2,4,5-TRIMETHYLIMIDAZOLE", "inchikey": "PTBPTNCGZUOCBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2/c1-4-5(2)8-6(3)7-4/h1-3H3,(H,7,8)", "smiles": "Cc1nc(C)c(C)[nH]1"}, {"compound_id": 3204701, "pref_name": "DISODIUM 7-AMINO-4-HYDROXY-3-[[5-HYDROXY-6-(PHENYLAZO)-7-SULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "MMFAIRVIRUMWLM-UHFFFAOYSA-L", "inchi": 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"CCN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)CC"}, {"compound_id": 3209443, "pref_name": "2-BUTYL-1-OCTENE", "inchikey": "MEUHELKJCGXSBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24/c1-4-6-8-9-11-12(3)10-7-5-2/h3-11H2,1-2H3", "smiles": "CCCCCCC(=C)CCCC"}, {"compound_id": 3245182, "pref_name": "CARBAMIC ACID, [(DIMETHOXYMETHYLSILYL)METHYL]-, METHYL ESTER", "inchikey": "GBZVTYBDFUNRDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO4Si/c1-9-5(8)7-4-12-6(10-2)11-3/h6H,4,12H2,1-3H3,(H,7,8)", "smiles": "COC(OC)[SiH2]CNC(=O)OC"}, {"compound_id": 3199319, "pref_name": "BUSERELIN", "inchikey": "CUWODFFVMXJOKD-UHFFFAOYSA-N", "inchi": 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"InChI=1/C24H26N4O9S2/c1-13-2-6-16(7-3-13)37-24(30)26-15-5-9-19(21(11-15)39(34,35)36)27-28-23-18(25)8-4-14-10-17(38(31,32)33)12-20(29)22(14)23/h4-5,8-13,16,29H,2-3,6-7,25H2,1H3,(H,26,30)(H,31,32,33)(H,34,35,36)", "smiles": "O=C(OC1CCC(C)CC1)NC2=CC=C(N=NC3=C(N)C=CC4=CC(=CC(O)=C43)S(=O)(=O)O)C(=C2)S(=O)(=O)O"}, {"compound_id": 3199791, "pref_name": "C.I. DISPERSE YELLOW 64", "inchikey": "DVBLPJWQXDCAKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10BrNO3/c19-14-11-7-3-4-8-12(11)20-15(18(14)23)13-16(21)9-5-1-2-6-10(9)17(13)22/h1-8,13,23H", "smiles": "Oc1c(Br)c2ccccc2nc1C1C(=O)c2ccccc2C1=O"}, {"compound_id": 3195702, "pref_name": "BENZAMIDE, N,N-DIETHYL-3-ETHOXY-4-HYDROXY-", "inchikey": "CSGBRIWXMBIKEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO3/c1-4-14(5-2)13(16)10-7-8-11(15)12(9-10)17-6-3/h7-9,15H,4-6H2,1-3H3", "smiles": "CCOc1c(O)ccc(c1)C(=O)N(CC)CC"}, {"compound_id": 3210885, "pref_name": "5,6-DINITRO-1H-INDAZOLE", "inchikey": "TXKLPRHOQGGDQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N4O4/c12-10(13)6-1-4-3-8-9-5(4)2-7(6)11(14)15/h1-3H,(H,8,9)", "smiles": "[O-][N+](=O)c1cc2c(cn[nH]2)cc1[N+](=O)[O-]"}, {"compound_id": 3204325, "pref_name": "PROPANAMIDE, 3,3'-DITHIOBIS[N-OCTYL-", "inchikey": "NQSLUQLRQBLHJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44N2O2S2/c1-3-5-7-9-11-13-17-23-21(25)15-19-27-28-20-16-22(26)24-18-14-12-10-8-6-4-2/h3-20H2,1-2H3,(H,23,25)(H,24,26)", "smiles": "CCCCCCCCNC(=O)CCSSCCC(=O)NCCCCCCCC"}, {"compound_id": 2319432, "pref_name": "BGT-226", "inchikey": "YUXMAKUNSXIEKN-BTJKTKAUSA-N", "inchi": "InChI=1S/C28H25F3N6O2.C4H4O4/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36;5-3(6)1-2-4(7)8/h3-8,13-16,32H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 2321725, "pref_name": "IODOCARB", "inchikey": "WYVVKGNFXHOCQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)", "smiles": "CCCCNC(=O)OCC#CI"}, {"compound_id": 3455476, "pref_name": "N-METHYL-N-PHENYL-2-(5-TRIFLUOROMETHYL-1,3,4-THIADIAZOL-2-YLOXY)ACETAMIDE", "inchikey": "AZUWNNSKCBVWGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F3N3O2S/c1-18(8-5-3-2-4-6-8)9(19)7-20-11-17-16-10(21-11)12(13,14)15/h2-6H,7H2,1H3", "smiles": "CN(C(=O)COc1nnc(s1)C(F)(F)F)c2ccccc2"}, {"compound_id": 3216604, "pref_name": "BIS(2-ETHOXYETHYL) (4-METHYL-1,3-PHENYLENE)BISCARBAMATE", "inchikey": "XCEPDLGXLQKFCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21)", "smiles": "CCOCCOC(=O)Nc1ccc(C)c(NC(=O)OCCOCC)c1"}, {"compound_id": 3196637, "pref_name": "ALUMINUM, HYDROXYBIS[2,4,8,10-TETRAKIS(1,1-DIMETHYLETHYL)-6-HYDROXY-12H-DIBENZO[D,G][1,3,2] DIOXAPHOSPHOCIN 6-OXIDATA]-", "inchikey": "IQJARXJKVIARHO-UHFFFAOYSA-K", "inchi": "InChI=1S/2C29H43O4P.Al.H2O/c2*1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;;/h2*14-17H,13H2,1-12H3,(H,30,31);;1H2/q;;+3;/p-3", "smiles": "CC(C)(C)C1=CC2=C(OP(=O)(O[Al](O)OP3(=O)OC4=C(C=C(C=C4CC4=C(O3)C(=CC(=C4)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=C3C2)C(C)(C)C)C(C)(C)C)C(=C1)C(C)(C)C"}, {"compound_id": 3439336, "pref_name": "2-(5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-2H-1,2,3-TRIAZOL-2-YL)ACETONITRILE", "inchikey": "OKZXOOOXJVOJOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Cl3N4/c17-11-3-1-10(2-4-11)15-16(22-23(21-15)8-7-20)13-6-5-12(18)9-14(13)19/h1-6,9H,8H2", "smiles": "Clc1ccc(cc1)c2nn(CC#N)nc2c3ccc(Cl)cc3Cl"}, {"compound_id": 3457283, "pref_name": "METHYL(1S,3S)-2,2-DIMETHYL-3-[(Z)-2-(4-NITROPHENYL)VINYL]CYCLOPROPANE-1-CARBOXYLATE", "inchikey": "DQPAPFOAUVUXTR-QDIXBRCLSA-N", "inchi": "InChI=1S/C15H17NO4/c1-15(2)12(13(15)14(17)20-3)9-6-10-4-7-11(8-5-10)16(18)19/h4-9,12-13H,1-3H3/b9-6-/t12-,13+/m0/s1", "smiles": "COC(=O)[C@H]1[C@H](\\C=C/c2ccc(cc2)[N+](=O)[O-])C1(C)C"}, {"compound_id": 3260883, "pref_name": "1,6-DIOXASPIRO(4.4)NONANE-2,7-DIONE", "inchikey": "VTQYOGUFKHVWOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O4/c8-5-1-3-7(10-5)4-2-6(9)11-7/h1-4H2", "smiles": "O=C1CCC2(CCC(=O)O2)O1"}, {"compound_id": 2319061, "pref_name": "NALTALIMIDE", "inchikey": "DHAITNWJDOSRBU-RCSSWNHXSA-N", "inchi": "InChI=1S/C28H28N2O5/c31-20-8-7-16-13-21-28(34)10-9-19(30-25(32)17-3-1-2-4-18(17)26(30)33)24-27(28,22(16)23(20)35-24)11-12-29(21)14-15-5-6-15/h1-4,7-8,15,19,21,24,31,34H,5-6,9-14H2/t19-,21?,24?,27+,28-/m1/s1", "smiles": "O=C1c2ccccc2C(=O)N1[C@@H]1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5"}, {"compound_id": 3433662, "pref_name": "N-(2-METHYL-16-OXOOXACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "YPSMJURGWIIJFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35NO4S/c1-19-17-18-20(23-28(25,26)21-14-10-8-11-15-21)13-9-6-4-2-3-5-7-12-16-22(24)27-19/h8,10-11,14-15,19-20,23H,2-7,9,12-13,16-18H2,1H3", "smiles": "CC1CCC(CCCCCCCCCCC(=O)O1)NS(=O)(=O)c2ccccc2"}, {"compound_id": 3454126, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-(ETHOXYMETHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "JPHQCATYLJCPHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O6S2/c1-4-24-8-9-5-6-25-12(9)26(20,21)18-14(19)17-13-15-10(22-2)7-11(16-13)23-3/h5-7H,4,8H2,1-3H3,(H2,15,16,17,18,19)", "smiles": "CCOCc1ccsc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3229474, "pref_name": "N4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-2-METHYLBENZENE-1,4-DIAMINE TRIHYDROCHLORIDE", "inchikey": "HEFKARIJOTWLIM-UHFFFAOYSA-N", "smiles": "Cl.Cl.Cl.Cc1cc(NCCCn2ccnc2)ccc1N"}, {"compound_id": 3427072, "pref_name": "TIBO", "inchikey": "RCSLUNOLLUVOOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)", "smiles": "CC1Cn2c(S)nc3cc(Cl)cc(CN1CC=C(C)C)c23"}, {"compound_id": 3435836, "pref_name": "3-((2E)-3-(PHENYL)PROP-2-ENOYL))-4-HYDROXY-2(H)-CHROMEN-2-ONE ", "inchikey": "NRCQJAMRNSNGRE-ZHACJKMWSA-N", "inchi": "InChI=1S/C18H12O4/c19-14(11-10-12-6-2-1-3-7-12)16-17(20)13-8-4-5-9-15(13)22-18(16)21/h1-11,20H/b11-10+", "smiles": "OC1=C(C(=O)\\C=C\\c2ccccc2)C(=O)Oc3ccccc13"}, {"compound_id": 3433767, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2,6-DICHLOROPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)THIAZOLE", "inchikey": "INLPFYKODQXXTM-TUHJNPCUSA-N", "inchi": "InChI=1S/C14H11Cl3N6O2S/c15-9-2-1-3-10(16)11(9)20-21-13(23(24)25)12-18-4-5-22(12)7-8-6-19-14(17)26-8/h1-3,6,18H,4-5,7H2/b13-12+,21-20+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2cnc(Cl)s2)\\N=Nc3c(Cl)cccc3Cl"}, {"compound_id": 3196497, "pref_name": "CGA 50267", "inchikey": "ACQCQKSFTBFYDO-VIFPVBQESA-N", "smiles": "CCC1=C(N[C@@H](C)C(O)=O)C(C)=CC=C1"}, {"compound_id": 3458550, "pref_name": "5-CYCLOPROPYL-1-ETHOXY-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "XURMYERZLLKDKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O3S/c1-2-20-17-14(21-11-6-4-3-5-7-11)12(10-8-9-10)13(18)16-15(17)19/h3-7,10H,2,8-9H2,1H3,(H,16,18,19)", "smiles": "CCON1C(=O)NC(=O)C(=C1Sc2ccccc2)C3CC3"}, {"compound_id": 3258529, "pref_name": "C12-14  ISOPARAFFIN", "inchikey": "HGEMCUOAMCILCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28/c1-4-5-6-7-8-9-10-11-12-13(2)3/h13H,4-12H2,1-3H3", "smiles": "CCCCCCCCCCC(C)C"}, {"compound_id": 2128497, "pref_name": "TOFOGLIFLOZIN", "inchikey": "VWVKUNOPTJGDOB-BDHVOXNPSA-N", "inchi": "InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1", "smiles": "CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1"}, {"compound_id": 3206881, "pref_name": "2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,5,7-TRIOL", "inchikey": "PFTAWBLQPZVEMU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2", "smiles": "OC1Cc2c(O)cc(O)cc2OC1c3ccc(O)c(O)c3"}, {"compound_id": 3452104, "pref_name": "2-(3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)-3-(3-MERCAPTO-5-(P-TOLYLOXYMETHYL)-4H-1,2,4-TRIAZOL-4-YL)THIAZOLIDIN-4-ONE", "inchikey": 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{"compound_id": 3438760, "pref_name": "ETHYL METHYL 2,6-DIMETHYL-4-{3-[2-(4-METHYLPIPERAZIN-1-YL)-2-OXOETHOXY]PHENYL}-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "BZXLPDFSCPMYGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33N3O6/c1-6-33-25(31)22-17(3)26-16(2)21(24(30)32-5)23(22)18-8-7-9-19(14-18)34-15-20(29)28-12-10-27(4)11-13-28/h7-9,14,23,26H,6,10-13,15H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2cccc(OCC(=O)N3CCN(C)CC3)c2)C(=O)OC)C"}, {"compound_id": 3205029, "pref_name": "3-METHYL-1-PHENYL-1H-PYRAZOL-5-OL", "inchikey": "PLVBQEFRONZLHO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,13H,1H3", "smiles": "OC1=CC(=NN1C=2C=CC=CC2)C"}, {"compound_id": 3446331, "pref_name": "ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "YULQUFNQLGGUEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N5O2/c1-3-28-21(27)17-12-23-20-16(13-24-26(20)15-7-5-4-6-8-15)19(17)25-18-11-14(2)9-10-22-18/h4-13H,3H2,1-2H3,(H,22,23,25)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4cc(C)ccn4"}, {"compound_id": 3454546, "pref_name": "(R/S)-2-(4-CHLOROPHENYL)-N-(3-METHOXY-4-(PENT-2-YNYLOXY)PHENETHYL)-2-(METHYLSULFONAMIDO)ACETAMIDE", "inchikey": "KIDUMJRRQFPTMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27ClN2O5S/c1-4-5-6-15-31-20-12-7-17(16-21(20)30-2)13-14-25-23(27)22(26-32(3,28)29)18-8-10-19(24)11-9-18/h7-12,16,22,26H,4,13-15H2,1-3H3,(H,25,27)", "smiles": "CCC#CCOc1ccc(CCNC(=O)C(NS(=O)(=O)C)c2ccc(Cl)cc2)cc1OC"}, {"compound_id": 3445558, "pref_name": "PIPERIDIN-1-YL(M-TOLYL)METHANETHIONE", "inchikey": "ZSABXPCASMBTRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NS/c1-11-6-5-7-12(10-11)13(15)14-8-3-2-4-9-14/h5-7,10H,2-4,8-9H2,1H3", "smiles": "Cc1cccc(c1)C(=S)N2CCCCC2"}, {"compound_id": 3230155, "pref_name": "TETRAHYDROFURFURYL PROPIONATE", "inchikey": "FMKCDSXOYLTWBR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c1-2-8(9)11-6-7-4-3-5-10-7/h7H,2-6H2,1H3", "smiles": "O=C(OCC1OCCC1)CC"}, {"compound_id": 3196641, "pref_name": "2',4'-DICHLOROACETOPHENONE", "inchikey": "XMCRWEBERCXJCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3", "smiles": "CC(=O)c1ccc(Cl)cc1Cl"}, {"compound_id": 3205075, "pref_name": "CYCLOPENTANOL, 1,2-DIMETHYL-3-(1-METHYLETHENYL)-, 1-ACETATE", "inchikey": "NKWCOKZUKIEZAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-8(2)11-6-7-12(5,9(11)3)14-10(4)13/h9,11H,1,6-7H2,2-5H3", "smiles": "CC1C(CCC1(C)OC(C)=O)C(C)=C"}, {"compound_id": 3445416, "pref_name": "17-OXIMINO-5-ANDROSTEN-3BETA-YL 4-HYDROXYBENZOATE", "inchikey": "VBVHRCGLZZGHLT-BNZQIVHVSA-N", "inchi": "InChI=1S/C26H33NO4/c1-25-13-11-19(31-24(29)16-3-6-18(28)7-4-16)15-17(25)5-8-20-21-9-10-23(27-30)26(21,2)14-12-22(20)25/h3-7,19-22,28,30H,8-15H2,1-2H3/b27-23+/t19-,20-,21-,22-,25-,26-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC(=O)c5ccc(O)cc5)[C@@H]1CC/C/2=N\\O"}, {"compound_id": 3428338, "pref_name": "5-(4-{2-[1-BIPHENYL-4-YL-PROP-(E)-YLIDENEAMINOOXY]-ETHOXY}-BENZYL)-THIAZOLIDINE-2,4-DIONE ", "inchikey": "QMIRYAIGBBPWGB-RMLRFSFXSA-N", "inchi": "InChI=1S/C27H26N2O4S/c1-2-24(22-12-10-21(11-13-22)20-6-4-3-5-7-20)29-33-17-16-32-23-14-8-19(9-15-23)18-25-26(30)28-27(31)34-25/h3-15,25H,2,16-18H2,1H3,(H,28,30,31)/b29-24+", "smiles": "CC\\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\\c3ccc(cc3)c4ccccc4"}, {"compound_id": 3199764, "pref_name": "CEFOXAZOLE", "inchikey": "OCLRGULJISNUQS-OXQOHEQNSA-N", "inchi": "InChI=1S/C21H18ClN3O7S/c1-9-14(15(24-32-9)12-5-3-4-6-13(12)22)18(27)23-16-19(28)25-17(21(29)30)11(7-31-10(2)26)8-33-20(16)25/h3-6,16,20H,7-8H2,1-2H3,(H,23,27)(H,29,30)/t16-,20-/m1/s1", "smiles": "Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)COC(=O)C)C(=O)O"}, {"compound_id": 3451629, "pref_name": "4-METHYL-[2-(4-METHOXY-BENZYLIDEN)-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "VIBJSDJUMMCVRD-NTUHNPAUSA-N", "inchi": "InChI=1S/C12H13N3OSe/c1-9-8-17-12(14-9)15-13-7-10-3-5-11(16-2)6-4-10/h3-8H,1-2H3,(H,14,15)/b13-7+", "smiles": "COc1ccc(\\C=N\\NC2=NC(=C[Se]2)C)cc1"}, {"compound_id": 3435903, "pref_name": "RAC-3-(2,5-DIETHOXYPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-2-YLOXY)METHYL)-6-PHENYLPYRAN-2-ONE", "inchikey": "UJZWMBMCZFBXLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H30O6S/c1-3-35-26-16-17-28(36-4-2)29(19-26)39-30-27(33)20-32(38-31(30)34,24-12-6-5-7-13-24)21-37-25-15-14-22-10-8-9-11-23(22)18-25/h5-19,33H,3-4,20-21H2,1-2H3", "smiles": "CCOc1ccc(OCC)c(SC2=C(O)CC(COc3ccc4ccccc4c3)(OC2=O)c5ccccc5)c1"}, {"compound_id": 3241941, "pref_name": "2,3,7-TRIMETHYLOCTANAL", "inchikey": "CFZMTTLRDHWQHA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-9(2)6-5-7-10(3)11(4)8-12/h8-11H,5-7H2,1-4H3", "smiles": "O=CC(C)C(C)CCCC(C)C"}, {"compound_id": 3200363, "pref_name": "3-PROPYLIDENEPHTHALIDE", "inchikey": "NGSZDVVHIGAMOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3", "smiles": "O=C1OC(=CCC)c2ccccc12"}, {"compound_id": 3429960, "pref_name": "ETHYL 5-AMINO-2-METHYL-4-PHENYL-6,7,8,9-TETRAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE ", "inchikey": "UNCWLZOGXZCOJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O2/c1-3-27-22(26)17-13(2)24-21-19(18(17)14-9-5-4-6-10-14)20(23)15-11-7-8-12-16(15)25-21/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H2,23,24,25)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCc3c(N)c2c1c4ccccc4"}, {"compound_id": 3447212, "pref_name": "METHYL 1-(2-(2,6-DICHLOROPYRIDIN-4-YL)PROPAN-2-YL)-4-METHYL-2-OXO-3-PHENYL-2,3-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "LUIBXSKYPQAXSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Cl2N2O3/c1-13-12-25(20(2,3)15-10-16(22)24-17(23)11-15)18(26)21(13,19(27)28-4)14-8-6-5-7-9-14/h5-12H,1-4H3", "smiles": "COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cc(Cl)nc(Cl)c2)C)c3ccccc3"}, {"compound_id": 3243391, "pref_name": "C11 ALCOHOL, 6 EO, 2 PO", "inchikey": "GDPXQFMKAZRKMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60O9/c1-4-5-6-7-8-9-10-11-12-14-36-26-28(2)38-27-29(3)37-25-24-35-23-22-34-21-20-33-19-18-32-17-16-31-15-13-30/h28-30H,4-27H2,1-3H3", "smiles": "CCCCCCCCCCCOCC(OCC(C)OCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3432866, "pref_name": "N-(2-(1H-INDOL-3-YL)ETHYL)-5-METHYL-5H-INDOLO[2,3-B]QUINOLIN-11-AMINE", "inchikey": "CWVOSMCJTCVSMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N4/c1-30-23-13-7-4-10-20(23)25(24-19-9-3-6-12-22(19)29-26(24)30)27-15-14-17-16-28-21-11-5-2-8-18(17)21/h2-13,16,27-28H,14-15H2,1H3", "smiles": "Cn1c2ccccc2c(NCCc3c[nH]c4ccccc34)c5c6ccccc6nc15"}, {"compound_id": 3260282, "pref_name": "DIBUTYL PEROXYDICARBONATE", "inchikey": "ZGPBOPXFOJBLIV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O6/c1-3-5-7-13-9(11)15-16-10(12)14-8-6-4-2/h3-8H2,1-2H3", "smiles": "O=C(OOC(=O)OCCCC)OCCCC"}, {"compound_id": 3220977, "pref_name": "2-CHLORO-3-NITROBENZOIC ACID", "inchikey": "JRQDVRIQJJPHEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)", "smiles": "OC(=O)c1cccc(c1Cl)[N+](=O)[O-]"}, {"compound_id": 3201263, "pref_name": "2,6-DICHLOROANISOLE", "inchikey": "KZLMCDNAVVJKPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3", "smiles": "COc1c(Cl)cccc1Cl"}, {"compound_id": 3430742, "pref_name": "2-(3-((DIETHYLAMINO)METHYL)BENZYLIDENE)-5,6-DIMETHOXY-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "LIGFNIKQVUXBFX-YBFXNURJSA-N", "inchi": "InChI=1S/C23H27NO3/c1-5-24(6-2)15-17-9-7-8-16(10-17)11-19-12-18-13-21(26-3)22(27-4)14-20(18)23(19)25/h7-11,13-14H,5-6,12,15H2,1-4H3/b19-11+", "smiles": "CCN(CC)Cc1cccc(\\C=C\\2/Cc3cc(OC)c(OC)cc3C2=O)c1"}, {"compound_id": 2321335, "pref_name": "DECAMETHONIUM", "inchikey": "MTCUAOILFDZKCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2", "smiles": "C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3250536, "pref_name": "2,5-DIETHOXY-4-(MORPHOLIN-4-YL)BENZENEDIAZONIUM", "inchikey": "HRWJUSVKPYSOSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N3O3/c1-3-19-13-10-12(17-5-7-18-8-6-17)14(20-4-2)9-11(13)16-15/h9-10H,3-8H2,1-2H3/q+1", "smiles": "CCOc1cc([N+]#N)c(OCC)cc1N1CCOCC1"}, {"compound_id": 3215874, "pref_name": "N-SULFOCARBAMOYLGONYAUTOXIN-4", "inchikey": "DAKLQLWTTJVOOH-NQOOYXETSA-N", "inchi": "InChI=1S/C11H18N6O12S2/c12-7-3-1-5(29-31(25,26)27)11(19,20)10(3)6(14-8(13)15-10)4(17(7)21)2-28-9(18)16-30(22,23)24/h3-6,12,19-21H,1-2H2,(H,16,18)(H3,13,14,15)(H,22,23,24)(H,25,26,27)/t3?,4-,5-,6-,10?/m0/s1", "smiles": "[O-]S(=O)(=O)NC(=O)OC[C@@H]1N(O)C(=[NH2+])C3C[C@H](OS([O-])(=O)=O)[C@@](O)(O)C32NC(=[NH2+])N[C@@H]12"}, {"compound_id": 3195353, "pref_name": "METHYL 3-AMINO-4-(4-CHLOROBENZENE-1-SULFONYL)-5-(METHYLSULFANYL)THIOPHENE-2-CARBOXYLATE", "inchikey": "UFELMQAESMNOAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClNO4S3/c1-19-12(16)10-9(15)11(13(20-2)21-10)22(17,18)8-5-3-7(14)4-6-8/h3-6H,15H2,1-2H3", "smiles": "COC(=O)C1=C(C(=C(S1)SC)S(=O)(=O)C2=CC=C(C=C2)Cl)N"}, {"compound_id": 3236236, "pref_name": "3,7-DIMETHYLOCTEN-2-OL", "inchikey": "WZRRRLLETLZJGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-8(2)6-5-7-9(3)10(4)11/h8-9,11H,4-7H2,1-3H3", "smiles": "CC(C)CCCC(C)C(O)=C"}, {"compound_id": 3223736, "pref_name": "C10 ALCOHOL, 5 EO MULTIBRANCHED (TRIMER-PROPEN-OXO-ALCOHOL)", "inchikey": "UHFGQNYCPGMJGU-QUKKLUBMSA-N", "inchi": "InChI=1S/C29H54O12/c1-2-3-4-5-6-7-8-9-16-34-20-21-35-22-23-39-28(37-18-11-14-31)25-41-29(38-19-12-15-32)26-40-27(24-33)36-17-10-13-30/h10-12,17-19,27-33H,2-9,13-16,20-26H2,1H3/b17-10+,18-11+,19-12+", "smiles": "OCC(O/C=C/CO)OCC(O/C=C/CO)OCC(O/C=C/CO)OCCOCCOCCCCCCCCCC"}, {"compound_id": 3219521, "pref_name": "ETHYL 1-BENZYL-5-HYDROXY-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE", "inchikey": "LVHLLQKVXQGXNU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13N3O3/c1-2-18-12(17)10-11(16)15(14-13-10)8-9-6-4-3-5-7-9/h3-7,16H,2,8H2,1H3", "smiles": "O=C(OCC)C=1N=NN(C1O)CC=2C=CC=CC2"}, {"compound_id": 3245672, "pref_name": "METHYLTHIOHEXYL ISOTHIOCYANATE", "inchikey": "YIBXPFAXPUDDTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3", "smiles": "CSCCCCCCN=C=S"}, {"compound_id": 3231183, "pref_name": "4-(N-PHENYLAMIDINO)THIAZOLE HYDROCHLORIDE", "inchikey": "KCJFGUPMSNYIDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9N3S.ClH/c11-10(9-6-14-7-12-9)13-8-4-2-1-3-5-8;/h1-7H,(H2,11,13);1H", "smiles": "Cl.N=C(NC=1C=CC=CC1)C=2N=CSC2"}, {"compound_id": 3443469, "pref_name": "ALDEHYDO-D-XYLOSE{7-METHOXY-1H-PYRAZOLO[3,4-B]QUINOLINE-3-YL}IMINE", "inchikey": "RVPOCGAUEMTWBQ-YASKWSMISA-N", "inchi": "InChI=1S/C17H18N4O6/c1-26-10-3-2-9-4-11-16(20-21-17(11)19-12(9)5-10)18-8-27-7-14(24)15(25)13(23)6-22/h2-6,8,13-15,23-25H,7H2,1H3,(H,19,20,21)/b18-8+/t13-,14+,15+/m0/s1", "smiles": "COc1ccc2cc3c(\\N=C\\OC[C@@H](O)[C@H](O)[C@@H](O)C=O)n[nH]c3nc2c1"}, {"compound_id": 3237988, "pref_name": "LODENOSINE", "inchikey": "KBEMFSMODRNJHE-JFWOZONXSA-N", "inchi": "InChI=1S/C10H12FN5O2/c11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h3-6,10,17H,1-2H2,(H2,12,13,14)/t5-,6-,10+/m0/s1", "smiles": "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)C[C@@H]3F"}, {"compound_id": 3437033, "pref_name": "1-(ANILINO(PHENYL)METHYL)PYRROLIDINE-2,5-DIONE", "inchikey": "NXDYHHNXSXRZCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O2/c20-15-11-12-16(21)19(15)17(13-7-3-1-4-8-13)18-14-9-5-2-6-10-14/h1-10,17-18H,11-12H2", "smiles": "O=C1CCC(=O)N1C(Nc2ccccc2)c3ccccc3"}, {"compound_id": 3259550, "pref_name": "PHENYLMETHANEDIOL DIBUTANOATE", "inchikey": "IILGMMOASHOVOP-UHFFFAOYSA-N", "smiles": "CCCC(OC(OC(CCC)=O)C1=CC=CC=C1)=O"}, {"compound_id": 3439920, "pref_name": "TOLUENE-4-SULFONIC ACID 4-(3-NITRO-BENZYLAMINO)-PHENYLESTER", "inchikey": "GFPOAUKLSBIWIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O5S/c1-15-5-11-20(12-6-15)28(25,26)27-19-9-7-17(8-10-19)21-14-16-3-2-4-18(13-16)22(23)24/h2-13,21H,14H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(NCc3cccc(c3)[N+](=O)[O-])cc2"}, {"compound_id": 3225681, "pref_name": "2-PROPENOIC ACID, 3-PHENYL-, (3Z)-3-HEXEN-1-YL ESTER", "inchikey": "FKWGVMQNGUQXDN-QXHUJUBQSA-N", "inchi": "InChI=1S/C15H18O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14/h3-7,9-12H,2,8,13H2,1H3/b4-3-,12-11?", "smiles": "CC/C=C/CCOC(=O)/C=C/c1ccccc1"}, {"compound_id": 3427073, "pref_name": "SID103060698 ", "inchikey": "XKPZHSCHHBRGLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO3/c16-8-7-15-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(15)18/h1-6,16H,7-8H2", "smiles": "OCCN1C(=O)c2cccc3cccc(C1=O)c23"}, {"compound_id": 3446991, "pref_name": "5,7-DIMETHYL-N-(QUINOLIN-5-YL)-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "IJIWXKBLHZAPPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N6O2S/c1-10-9-11(2)22-15(18-10)19-16(20-22)25(23,24)21-14-7-3-6-13-12(14)5-4-8-17-13/h3-9,21H,1-2H3", "smiles": "Cc1cc(C)n2nc(nc2n1)S(=O)(=O)Nc3cccc4ncccc34"}, {"compound_id": 3240013, "pref_name": "3,6-DICHLORODIBENZOFURAN", "inchikey": "DMOBGFAKTSXOHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O/c13-7-4-5-8-9-2-1-3-10(14)12(9)15-11(8)6-7/h1-6H", "smiles": "ClC1=CC=C2C(OC3=C(Cl)C=CC=C23)=C1"}, {"compound_id": 3435735, "pref_name": "N-(2-METHYLPHENYL)-N'-[4-(4-NITROPHENYL)-1,3-THIAZOL-2-YL]-1,3,4-THIADIAZOLE-2,5-DIAMINE", "inchikey": "ARRVLAICKQOXLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N6O2S2/c1-11-4-2-3-5-14(11)19-17-22-23-18(28-17)21-16-20-15(10-27-16)12-6-8-13(9-7-12)24(25)26/h2-10H,1H3,(H,19,22)(H,20,21,23)", "smiles": "Cc1ccccc1Nc2nnc(Nc3nc(cs3)c4ccc(cc4)[N+](=O)[O-])s2"}, {"compound_id": 3239452, "pref_name": "1-ETHENOXY-2-ETHYLHEXANE", "inchikey": "DSSAWHFZNWVJEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-4-7-8-10(5-2)9-11-6-3/h6,10H,3-5,7-9H2,1-2H3", "smiles": "O(CC(CCCC)CC)C=C"}, {"compound_id": 3253245, "pref_name": "3-IODOBENZYLAMINE HYDROCHLORIDE", "inchikey": "PYFDZOCGFHIRST-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8IN.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-4H,5,9H2;1H", "smiles": "Cl.IC1=CC=CC(=C1)CN"}, {"compound_id": 3455551, "pref_name": "CYHALOFOP-BUTYL", "inchikey": "TYIYMOAHACZAMQ-AWEZNQCLSA-N", "inchi": "InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m0/s1", "smiles": "CCCCOC(=O)[C@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1"}, {"compound_id": 3257127, "pref_name": "TRICHLOROURETHAN", "inchikey": "QPLJYAKLSCXZSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Cl3NO2/c4-3(5,6)1-9-2(7)8/h1H2,(H2,7,8)", "smiles": "NC(=O)OCC(Cl)(Cl)Cl"}, {"compound_id": 2124757, "pref_name": "NEOSTIGMINE METHYLSULFATE", "inchikey": "OSZNNLWOYWAHSS-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]"}, {"compound_id": 3221599, "pref_name": "A,2(OR \u00df,2)-DIMETHYL-1H-IMIDAZOLE-1-ETHANOL", "inchikey": "SZDCMPPNMYJCAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O/c1-6(5-10)9-4-3-8-7(9)2/h3-4,6,10H,5H2,1-2H3", "smiles": "CC(CO)n1ccnc1C"}, {"compound_id": 3431041, "pref_name": "6-CHLORO-1-(2,6-DIFLUOROPHENYLSULFONYL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE ", "inchikey": "DSRCNGMEJLXYAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7ClF2N2O3S/c14-7-4-5-10-11(6-7)18(13(19)17-10)22(20,21)12-8(15)2-1-3-9(12)16/h1-6H,(H,17,19)", "smiles": "Fc1cccc(F)c1S(=O)(=O)N2C(=O)Nc3ccc(Cl)cc23"}, {"compound_id": 3239581, "pref_name": "3-METHYL-2-METHYLENEBUTYRALDEHYDE", "inchikey": "QOUVUDUTJPGJNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-5(2)6(3)4-7/h4-5H,3H2,1-2H3", "smiles": "CC(C)C(=C)C=O"}, {"compound_id": 3198678, "pref_name": "4'-HYDROXYMEPHENYTOIN", "inchikey": "OQPLORUDZLXXPD-LBPRGKRZSA-N", "inchi": "InChI=1S/C12H14N2O3/c1-3-12(8-4-6-9(15)7-5-8)10(16)14(2)11(17)13-12/h4-7,15H,3H2,1-2H3,(H,13,17)/t12-/m0/s1", "smiles": "CC[C@]1(c2ccc(cc2)O)C(=O)N(C)C(=N1)O"}, {"compound_id": 3251862, "pref_name": "1-METHYL-3-(TRIETHOXYSILYL)PROPYL THIOCYANATE", "inchikey": "CSNCCNLXNYETHP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H23NO3SSi/c1-5-13-17(14-6-2,15-7-3)9-8-11(4)16-10-12/h11H,5-9H2,1-4H3", "smiles": "N#CSC(C)CC[Si](OCC)(OCC)OCC"}, {"compound_id": 3255258, "pref_name": "SODIUM P-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]BENZENESULPHONATE", "inchikey": "XLLUEJQCEHXOQY-UHFFFAOYSA-M", "inchi": "InChI=1/C16H14N4O4S.Na/c1-11-15(16(21)20(19-11)13-5-3-2-4-6-13)18-17-12-7-9-14(10-8-12)25(22,23)24;/h2-10,15H,1H3,(H,22,23,24);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C=3C=CC=CC3"}, {"compound_id": 3197990, "pref_name": "(2-BROMOPHENYL)DIPHENYLPHOSPHINE", "inchikey": "XIONUQPOXCUMMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrP/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H", "smiles": "Brc1c(cccc1)P(c1ccccc1)c1ccccc1"}, {"compound_id": 3246081, "pref_name": "2-[[3,5-DIMETHYL-1-(2-METHYLPROPYL)HEXYL]OXY]ETHANOL", "inchikey": "VKKFWRYCMZBXIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O2/c1-11(2)8-13(5)10-14(9-12(3)4)16-7-6-15/h11-15H,6-10H2,1-5H3", "smiles": "CC(C)CC(C)CC(CC(C)C)OCCO"}, {"compound_id": 3445028, "pref_name": "5-((BENZYL(4-METHOXYPHENYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "AFWPEKPDXUGMNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO3/c1-25-20-11-9-19(10-12-20)23(15-17-6-4-3-5-7-17)16-18-8-13-22(26-2)21(24)14-18/h3-14,24H,15-16H2,1-2H3", "smiles": "COc1ccc(cc1)N(Cc2ccccc2)Cc3ccc(OC)c(O)c3"}, {"compound_id": 3444512, "pref_name": "4-(3-OXO-3-(5-(N-(3-PROPYLPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "VHTSEJFXZVRFQD-FBMGVBCBSA-N", "inchi": "InChI=1S/C32H30N2O7S/c1-4-8-23-9-5-10-25(19-23)34-42(38,39)31-14-7-11-26-27(31)12-6-13-28(26)33-32(37)18-16-24-15-17-29(40-21(2)35)30(20-24)41-22(3)36/h5-7,9-20,34H,4,8H2,1-3H3,(H,33,37)/b18-16+", "smiles": "CCCc1cccc(NS(=O)(=O)c2cccc3c(NC(=O)\\C=C\\c4ccc(OC(=O)C)c(OC(=O)C)c4)cccc23)c1"}, {"compound_id": 3260889, "pref_name": "3-(3-CHLORO-2,4,6-TRINITROPHENOXY)PHENOL", "inchikey": "APCPHDKQTSPRBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6ClN3O8/c13-10-8(14(18)19)5-9(15(20)21)12(11(10)16(22)23)24-7-3-1-2-6(17)4-7/h1-5,17H", "smiles": "Oc1cc(Oc2c(c(Cl)c(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])ccc1"}, {"compound_id": 3259926, "pref_name": "JWH-210", "inchikey": "LACIUQLUNACUKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27NO/c1-3-5-10-17-27-18-24(22-13-8-9-14-25(22)27)26(28)23-16-15-19(4-2)20-11-6-7-12-21(20)23/h6-9,11-16,18H,3-5,10,17H2,1-2H3", "smiles": "CCCCCn1cc(C(=O)c2ccc(CC)c3ccccc23)c2ccccc12"}, {"compound_id": 3218465, "pref_name": "N-MALEOYL-6-AMINOHEXANOIC ACID", "inchikey": "KOSBTFBVFRORNT-NAKRPEOUSA-N", "inchi": "InChI=1S/C16H28N4O7S2/c1-8(16(26)27)18-15(25)11(7-28)20-14(24)10(5-6-29-2)19-13(23)9(17)3-4-12(21)22/h8-11,28H,3-7,17H2,1-2H3,(H,18,25)(H,19,23)(H,20,24)(H,21,22)(H,26,27)/t8-,9-,10-,11-/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(O)=O"}, {"compound_id": 2124388, "pref_name": "ISOTRETINOIN", "inchikey": "SHGAZHPCJJPHSC-XFYACQKRSA-N", "inchi": "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C\\C(=O)O)C(C)(C)CCC1"}, {"compound_id": 3228918, "pref_name": "1-DODECENE", "inchikey": "CRSBERNSMYQZNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3", "smiles": "CCCCCCCCCCC=C"}, {"compound_id": 3430039, "pref_name": "4-{[3-(4-CARBAMIMIDOYLPHENOXYMETHYL)PHENYL]METHOXY}BENZENE-1-CARBOXIMIDAMIDE ", "inchikey": "OHCPXJHKRQZPCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O2/c23-21(24)17-4-8-19(9-5-17)27-13-15-2-1-3-16(12-15)14-28-20-10-6-18(7-11-20)22(25)26/h1-12H,13-14H2,(H3,23,24)(H3,25,26)", "smiles": "NC(=N)c1ccc(OCc2cccc(COc3ccc(cc3)C(=N)N)c2)cc1"}, {"compound_id": 3229668, "pref_name": "PHENETHYL \u00df-D-GALACTOPYRANOSIDE", "inchikey": "MLRIJUWUQTVDQE-MBJXGIAVSA-N", "inchi": "InChI=1/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2", "smiles": "OCC1OC(OCCC=2C=CC=CC2)C(O)C(O)C1O"}, {"compound_id": 3244333, "pref_name": "4,5,6,7-TETRACHLORO-3,3-BIS(4-(DIMETHYLAMINO)PHENYL)PHTHALIDE", "inchikey": "PWDAUHQMJRBUHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20Cl4N2O2/c1-29(2)15-9-5-13(6-10-15)24(14-7-11-16(12-8-14)30(3)4)18-17(23(31)32-24)19(25)21(27)22(28)20(18)26/h5-12H,1-4H3", "smiles": "CN(C)c1ccc(cc1)C1(OC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl)c1ccc(cc1)N(C)C"}, {"compound_id": 3231084, "pref_name": "2,6-DIMETHOXYPYRIDIN-3-AMINE MONOHYDROCHLORIDE", "inchikey": "FITCPYYVAJWASG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O2.ClH/c1-10-6-4-3-5(8)7(9-6)11-2;/h3-4H,8H2,1-2H3;1H", "smiles": "Cl.N=1C(OC)=CC=C(N)C1OC"}, {"compound_id": 3196675, "pref_name": "DEOXYNIVALENOL-3-GLUCOSIDE", "inchikey": "PUMXWMGECQIOGB-SMSDQXDJSA-N", "inchi": "InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3/t9-,10-,11-,13-,14+,15-,16-,17-,18-,19-,20-,21+/m1/s1", "smiles": "CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)CO"}, {"compound_id": 3204009, "pref_name": "6,7-DIHYDRO-1H-[1,4]DIOXINO[2',3':4,5]BENZO[D]IMIDAZOLE-2-THIOL", "inchikey": "PMTXBVARJFBMAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O2S/c14-9-10-5-3-7-8(4-6(5)11-9)13-2-1-12-7/h3-4H,1-2H2,(H2,10,11,14)", "smiles": "C1COC2=C(O1)C=C3C(=C2)NC(=S)N3"}, {"compound_id": 3202484, "pref_name": "2,2-DICHLORO-N-[3-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE", "inchikey": "IVMXNTACFUFRFU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6Cl2F3NO/c10-7(11)8(16)15-6-3-1-2-5(4-6)9(12,13)14/h1-4,7H,(H,15,16)", "smiles": "O=C(NC1=CC=CC(=C1)C(F)(F)F)C(Cl)Cl"}, {"compound_id": 3259378, "pref_name": "PHENOL, 4,4'-(1-METHYLETHYLIDENE)BIS[2,6-BIS[(DIMETHYLAMINO)METHYL]-", "inchikey": "LLIYAFSMVQLZQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H44N4O2/c1-27(2,23-11-19(15-28(3)4)25(32)20(12-23)16-29(5)6)24-13-21(17-30(7)8)26(33)22(14-24)18-31(9)10/h11-14,32-33H,15-18H2,1-10H3", "smiles": "CN(C)CC1=CC(=CC(CN(C)C)=C1O)C(C)(C)C1=CC(CN(C)C)=C(O)C(CN(C)C)=C1"}, {"compound_id": 2123231, "pref_name": "BRINZOLAMIDE", "inchikey": "HCRKCZRJWPKOAR-JTQLQIEISA-N", "inchi": "InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1", "smiles": "CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21"}, {"compound_id": 3229842, "pref_name": "LEUCINE, N-STEAROYL-, L-", "inchikey": "FTIQEVPFMLQJJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h21-22H,4-20H2,1-3H3,(H,25,26)(H,27,28)/t22-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(O)=O"}, {"compound_id": 3201798, "pref_name": "3-[(5-HYDROXYFURAN-2-YL)METHYL]-1,7,8-TRIMETHYLPURINE-2,6-DIONE", "inchikey": "BKDFYXRQPYHFRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O4/c1-7-14-11-10(15(7)2)12(19)16(3)13(20)17(11)6-8-4-5-9(18)21-8/h4-5,18H,6H2,1-3H3", "smiles": "Cc1nc2c(c(=O)n(C)c(=O)n2Cc2ccc(O)o2)n1C"}, {"compound_id": 3238713, "pref_name": "ETHYL 3-(4,8-DIMETHYLNONYL)-3-METHYLOXIRANE-2-CARBOXYLATE", "inchikey": "CZTQWRCUYARWGN-UHFFFAOYSA-N", "inchi": "InChI=1/C17H32O3/c1-6-19-16(18)15-17(5,20-15)12-8-11-14(4)10-7-9-13(2)3/h13-15H,6-12H2,1-5H3", "smiles": "O=C(OCC)C1OC1(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3215170, "pref_name": "(R)-N,N,A-TRIMETHYLBENZYLAMINE", "inchikey": "BVURNMLGDQYNAF-SECBINFHSA-N", "inchi": "InChI=1/C10H15N/c1-9(11(2)3)10-7-5-4-6-8-10/h4-9H,1-3H3", "smiles": "C[C@@H](N(C)C)c1ccccc1"}, {"compound_id": 3214926, "pref_name": "2,4-DICHLORO-6-(2-ETHOXYETHOXY)-1,3,5-TRIAZINE", "inchikey": "QCIAWGOXCYGJNS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9Cl2N3O2/c1-2-13-3-4-14-7-11-5(8)10-6(9)12-7/h2-4H2,1H3", "smiles": "ClC=1N=C(Cl)N=C(N1)OCCOCC"}, {"compound_id": 3428298, "pref_name": "2-(4-BENZYLOXY-BENZYL)-NAPHTHALEN-1-OL ", "inchikey": "RFCUBSKNIQBDQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20O2/c25-24-21(13-12-20-8-4-5-9-23(20)24)16-18-10-14-22(15-11-18)26-17-19-6-2-1-3-7-19/h1-15,25H,16-17H2", "smiles": "Oc1c(Cc2ccc(OCc3ccccc3)cc2)ccc4ccccc14"}, {"compound_id": 3241103, "pref_name": "1-NAPHTHALENESULFONIC ACID, 4-[(2,4-DIHYDROXYPHENYL)AZO]-3-HYDROXY-", "inchikey": "JQBUVPRAKRZKRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O6S/c19-9-5-6-12(13(20)7-9)17-18-16-11-4-2-1-3-10(11)15(8-14(16)21)25(22,23)24/h1-8,17,19-20H,(H,22,23,24)/b18-16-", "smiles": "Oc1cc(O)c(N/N=C/2C(=O)C=C(c3ccccc23)S(=O)(=O)O)cc1"}, {"compound_id": 3202521, "pref_name": "2-(3-PHENOXYPHENYL)PROPIONONITRILE", "inchikey": "JSCONFOVXYGOST-UHFFFAOYSA-N", "inchi": "InChI=1/C15H13NO/c1-12(11-16)13-6-5-9-15(10-13)17-14-7-3-2-4-8-14/h2-10,12H,1H3", "smiles": "N#CC(C=1C=CC=C(OC=2C=CC=CC2)C1)C"}, {"compound_id": 3213965, "pref_name": "3,6,9,12,15,18-HEXAOXAOCTACOSAN-1-OL", "inchikey": "GLGQRQQFWLTGES-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3217505, "pref_name": "9,10-ANTHRACENEDIONE, 1-HYDROXY-4-[(4-METHOXYPHENYL)AMINO]-", "inchikey": "RUUQNDPKAFJWBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO4/c1-26-13-8-6-12(7-9-13)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3", "smiles": "COc1ccc(Nc2ccc(O)c3c2C(=O)c2c(cccc2)C3=O)cc1"}, {"compound_id": 2321200, "pref_name": "BISEGLIPTIN", "inchikey": "AKFNKZFJBFQFAA-DIOPXHOYSA-N", "inchi": "InChI=1S/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3/t13-,14-,17?,18?/m0/s1", "smiles": "CCOC(=O)C12CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)(CC1)CC2"}, {"compound_id": 3210779, "pref_name": "1-(BUTOXYMETHYL)-3-OCTADECYLUREA", "inchikey": "HWSGWVHMCJKESQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-24(27)26-23-28-22-6-4-2/h3-23H2,1-2H3,(H2,25,26,27)", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)NCOCCCC"}, {"compound_id": 3219021, "pref_name": "SOLANID-5-EN-3-YL 4-O-(6-DEOXYHEXOPYRANOSYL)HEXOPYRANOSIDE (BETA2-CHACONINE)", "inchikey": "IBVPROGUDFDQRN-PZFYPTLZSA-N", "inchi": "InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-34(46)32(44)35(28(17-41)49-37)50-36-33(45)31(43)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3/t18-,19+,20-,22?,23+,24?,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35+,36-,37+,38-,39-/m0/s1", "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CCC5[C@H]4CC=C6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C"}, {"compound_id": 3240338, "pref_name": "PENTAERYTHRITYL TETRA C5-9 ACID ESTERS", "inchikey": "PIZFEKJNYKNABG-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O4/c1-5-9-13-17-21-25-34-29-33(30-35-26-22-18-14-10-6-2,31-36-27-23-19-15-11-7-3)32-37-28-24-20-16-12-8-4/h5-32H2,1-4H3", "smiles": "CCCCCCCOCC(COCCCCCCC)(COCCCCCCC)COCCCCCCC"}, {"compound_id": 3220768, "pref_name": "2-ETHYL-3-HYDROXY-4H-PYRAN-4-THIONE", "inchikey": "AKZKYXGJTDNWLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2S/c1-2-5-7(8)6(10)3-4-9-5/h3-4,8H,2H2,1H3", "smiles": "CCc1c(O)c(=S)cco1"}, {"compound_id": 3206121, "pref_name": "PERFLUORO(2-METHYLPENT-2-ENE)", "inchikey": "FAEGGADNHFKDQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12/c7-2(3(8,9)6(16,17)18)1(4(10,11)12)5(13,14)15", "smiles": "FC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F"}, {"compound_id": 3255204, "pref_name": "FENVALERATE", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3", "smiles": "CC(C)C(c1ccc(cc1)Cl)C(=O)OC(C#N)c2cccc(c2)Oc3ccccc3"}, {"compound_id": 3214487, "pref_name": "ELZIVERINE", "inchikey": "PWZXTLHDGIBNLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H37N3O5/c1-36-28-9-7-6-8-27(28)35-14-12-34(13-15-35)21-23-20-33-26(16-22-10-11-29(37-2)30(17-22)38-3)25-19-32(40-5)31(39-4)18-24(23)25/h6-11,17-20H,12-16,21H2,1-5H3", "smiles": "COc1ccc(Cc2ncc(CN3CCN(CC3)c4ccccc4OC)c5cc(OC)c(OC)cc25)cc1OC"}, {"compound_id": 3455792, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)QUINOLINE", "inchikey": "NFKMSOIIAKQLBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3/c1-10-9-11(2)17(16-10)14-8-7-12-5-3-4-6-13(12)15-14/h3-9H,1-2H3", "smiles": "Cc1cc(C)n(n1)c2ccc3ccccc3n2"}, {"compound_id": 3239834, "pref_name": "ETHYLENEDIAMINETETRAACETIC ACID (EDTA)", "inchikey": "KCXVZYZYPLLWCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)", "smiles": "OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O"}, {"compound_id": 3226266, "pref_name": "1,4-BUTANEDIOL DIACRYLATE", "inchikey": "JHWGFJBTMHEZME-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c1-3-9(11)13-7-5-6-8-14-10(12)4-2/h3-4H,1-2,5-8H2", "smiles": "C=CC(=O)OCCCCOC(=O)C=C"}, {"compound_id": 3227134, "pref_name": "ANTAZONITE", "inchikey": "TWOQVRDPCSGVLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2S2/c1-8(14)12-11-13(4-6-17-11)7-9(15)10-3-2-5-16-10/h2-6,9,15H,7H2,1H3", "smiles": "CC(=O)N=C1SC=CN1CC(O)c2sccc2"}, {"compound_id": 3228474, "pref_name": "BENZENECARBOPEROXOIC ACID, 2-CARBOXY-", "inchikey": "GLVYLTSKTCWWJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O5/c9-7(10)5-3-1-2-4-6(5)8(11)13-12/h1-4,12H,(H,9,10)", "smiles": "OOC(=O)c1ccccc1C(O)=O"}, {"compound_id": 3207952, "pref_name": "ETHYL L-VALINATE HYDROCHLORIDE", "inchikey": "PQGVTLQEKCJXKF-RGMNGODLSA-N", "inchi": "InChI=1S/C7H15NO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4,8H2,1-3H3/t6-/m0/s1", "smiles": "[Cl-].CCOC(=O)[C@@H](N)C(C)C.[H+]"}, {"compound_id": 3260978, "pref_name": "3-HYDROXYCYCLOPENTYL N-[3-({2-METHOXY-4-[(2-METHYLBENZENESULFONYL)CARBAMOYL]PHENYL}METHYL)-1-METHYLINDOL-5-YL]CARBAMATE", "inchikey": "OPQKYGDYABHOST-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H33N3O7S/c1-19-6-4-5-7-29(19)42(38,39)33-30(36)21-9-8-20(28(15-21)40-3)14-22-18-34(2)27-13-10-23(16-26(22)27)32-31(37)41-25-12-11-24(35)17-25/h4-10,13,15-16,18,24-25,35H,11-12,14,17H2,1-3H3,(H,32,37)(H,33,36)", "smiles": "Cc1ccccc1S(=O)(=O)N=C(c1ccc(Cc2cn(C)c3ccc(cc23)N=C(O)OC2CCC(C2)O)c(c1)OC)O"}, {"compound_id": 3260066, "pref_name": "2,3-EPOXYPROPIONONITRILE", "inchikey": "RSHIVZARDAPEDE-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3NO/c4-1-3-2-5-3/h3H,2H2", "smiles": "N#CC1OC1"}, {"compound_id": 3456451, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-METHYL-7-NITRO-6-PROPOXY-2,3-DIHYDRO-1H-PYRROLO[1,2-A]IMIDAZOLE", "inchikey": "SZHUCQGVJJDTKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN4O3/c1-3-8-24-15-11(2)20-7-6-19(16(20)14(15)21(22)23)10-12-4-5-13(17)18-9-12/h4-5,9H,3,6-8,10H2,1-2H3", "smiles": "CCCOc1c(C)n2CCN(Cc3ccc(Cl)nc3)c2c1[N+](=O)[O-]"}, {"compound_id": 3218124, "pref_name": "CANDOXATRILAT", "inchikey": "KIJQJNCPBKIGBI-PCKAHOCUSA-N", "inchi": "InChI=1S/C20H33NO7/c1-27-13-28-12-15(18(24)25)8-11-20(9-2-3-10-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14?,15-,16?/m0/s1", "smiles": "COCOC[C@H](CCC1(CCCC1)C(=O)NC2CCC(CC2)C(O)=O)C(O)=O"}, {"compound_id": 3428886, "pref_name": "N-{4-[3-BUTYL-5-(4-CHLORO-BENZYLSULFANYL)-[1,2,4]TRIAZOL-4-YLMETHYL]-PHENYL}-2-(1H-TETRAZOL-5-YL)-BENZAMIDE ", "inchikey": "AFNFXTCZKDGUEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27ClN8OS/c1-2-3-8-25-31-34-28(39-18-20-9-13-21(29)14-10-20)37(25)17-19-11-15-22(16-12-19)30-27(38)24-7-5-4-6-23(24)26-32-35-36-33-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,30,38)(H,32,33,35,36)", "smiles": "CCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc3ccc(NC(=O)c4ccccc4c5nn[nH]n5)cc3"}, {"compound_id": 3445906, "pref_name": "2-(1-METHYL-1H-PYRROL-2-YL)-1H-IMIDAZO[4,5-B]PHENAZINE", "inchikey": "RTHLFHFSSWPIPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N5/c1-23-8-4-7-17(23)18-21-15-9-13-14(10-16(15)22-18)20-12-6-3-2-5-11(12)19-13/h2-10H,1H3,(H,21,22)", "smiles": "Cn1cccc1c2nc3cc4nc5ccccc5nc4cc3[nH]2"}, {"compound_id": 3207181, "pref_name": "BENZOIC ACID, 2-[[4-(DIPROPYLAMINO)PHENYL]AZO]-", "inchikey": "LIIDWKDFORMMDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O2/c1-3-13-22(14-4-2)16-11-9-15(10-12-16)20-21-18-8-6-5-7-17(18)19(23)24/h5-12H,3-4,13-14H2,1-2H3,(H,23,24)/b21-20+", "smiles": "CCCN(CCC)c1ccc(cc1)N=Nc1ccccc1C(=O)O"}, {"compound_id": 3435685, "pref_name": "2-(8-METHYL-3,6-DIHYDROIMIDAZO[4,5-C]PYRAZOLO[3,4-E]PYRIDAZIN-2-YL)BENZOICACID", "inchikey": "SYMQQIRVBGALNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N6O2/c1-6-9-10-13(20-19-12(9)18-17-6)16-11(15-10)7-4-2-3-5-8(7)14(21)22/h2-5H,1H3,(H,21,22)(H,15,16,20)(H,17,18,19)", "smiles": "Cc1n[nH]c2nnc3nc([nH]c3c12)c4ccccc4C(=O)O"}, {"compound_id": 3218204, "pref_name": "AMYL DECYL PHTHALATE", "inchikey": "XHKLYUHRVRGLII-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36O4/c1-3-5-7-8-9-10-11-15-19-27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-6-4-2/h12-13,16-17H,3-11,14-15,18-19H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC"}, {"compound_id": 3457659, "pref_name": "N-(1,2-DIHYDRO-1,2-DIOXONAPHTHALEN-4-YL)ACETAMIDE", "inchikey": "CMTPNWADPOIQKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO3/c1-7(14)13-10-6-11(15)12(16)9-5-3-2-4-8(9)10/h2-6H,1H3,(H,13,14)", "smiles": "CC(=O)NC1=CC(=O)C(=O)c2ccccc12"}, {"compound_id": 3452156, "pref_name": "1-CYCLOHEXYL-3-[2-(6-NITRO-4-OXO-2-PHENYL-4H-QUINAZOLIN-3-YL)-ETHYL]-UREA", "inchikey": "XUOWHBFDZJVGJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O4/c29-22-19-15-18(28(31)32)11-12-20(19)26-21(16-7-3-1-4-8-16)27(22)14-13-24-23(30)25-17-9-5-2-6-10-17/h1,3-4,7-8,11-12,15,17H,2,5-6,9-10,13-14H2,(H2,24,25,30)", "smiles": "[O-][N+](=O)c1ccc2N=C(N(CCNC(=O)NC3CCCCC3)C(=O)c2c1)c4ccccc4"}, {"compound_id": 3197419, "pref_name": "2-ETHOXY-1-METHYL-2-OXOETHYL BUTYRATE", "inchikey": "RBNOGZRVVHLYKT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O4/c1-4-6-8(10)13-7(3)9(11)12-5-2/h7H,4-6H2,1-3H3", "smiles": "O=C(OC(C(=O)OCC)C)CCC"}, {"compound_id": 3441667, "pref_name": "CARBAMIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,BUTYL ESTER", "inchikey": "OGTVIKNXYMRHRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O3S/c1-2-3-4-14-8(13)9-7(12)6-5-15-11-10-6/h5H,2-4H2,1H3,(H,9,12,13)", "smiles": "CCCCOC(=O)NC(=O)c1csnn1"}, {"compound_id": 3198761, "pref_name": "C9 ALCOHOL, PREDOMINATELY LINEAR, 10 EO", "inchikey": "ARQQRAQPIJUKNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60O11/c1-2-3-4-5-6-7-8-10-31-12-14-33-16-18-35-20-22-37-24-26-39-28-29-40-27-25-38-23-21-36-19-17-34-15-13-32-11-9-30/h30H,2-29H2,1H3", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3195963, "pref_name": "DODECYLBENZENESULFONIC ACID", "inchikey": "WBIQQQGBSDOWNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)", "smiles": "CCCCCCCCCCCCc1ccccc1S(O)(=O)=O"}, {"compound_id": 3207041, "pref_name": "L-2-(2-AMINO-1,4,5,6-TETRAHYDRO-4-PYRIMIDINYL)-N-[[(A-CARBOXYPHENETHYL)AMINO]CARBONYL]GLYCYL-N-(A-FORMYLPHENETHYL)-L-LEUCINAMIDE, STEREOISOMER", "inchikey": "CBJWBVHEULLOMM-UHFFFAOYSA-N", "inchi": "InChI=1/C31H41N7O6/c1-20(2)17-31(28(32)43,25-13-14-34-29(33)37-25)38(23(19-39)15-21-9-5-3-6-10-21)26(40)18-35-30(44)36-24(27(41)42)16-22-11-7-4-8-12-22/h3-12,19-20,23-25H,13-18H2,1-2H3,(H2,32,43)(H,41,42)(H3,33,34,37)(H2,35,36,44)", "smiles": "O=CC(N(C(=O)CNC(=O)NC(C(=O)O)CC=1C=CC=CC1)C(C(=O)N)(CC(C)C)C2N=C(N)NCC2)CC=3C=CC=CC3"}, {"compound_id": 3196921, "pref_name": "DIMETHYL METHYLSUCCINATE", "inchikey": "NFOQJNGQQXICBY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O4/c1-5(7(9)11-3)4-6(8)10-2/h5H,4H2,1-3H3", "smiles": "O=C(OC)CC(C(=O)OC)C"}, {"compound_id": 2128204, "pref_name": "SIMMITECAN", "inchikey": "UWNITDCAZZJJFF-GXUZKUJRSA-N", "inchi": "InChI=1S/C34H38N4O6.ClH/c1-3-8-23-24-17-21-19-38-28(18-26-25(31(38)39)20-43-32(40)34(26,42)4-2)30(21)35-27(24)9-10-29(23)44-33(41)37-15-11-22(12-16-37)36-13-6-5-7-14-36;/h3,9-10,17-18,22,42H,1,4-8,11-16,19-20H2,2H3;1H/t34-;/m0./s1", "smiles": "C=CCc1c(OC(=O)N2CCC(N3CCCCC3)CC2)ccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC.Cl"}, {"compound_id": 3460895, "pref_name": "N-BUTYL-2-(4-(3-(4-METHOXYPHENYL)-3-OXO-2-PHENYLPROP-1-ENYL)PHENOXY)-N-METHYLACETAMIDE", "inchikey": "MJYURHNRQQOIJK-NHFJDJAPSA-N", "inchi": "InChI=1S/C29H31NO4/c1-4-5-19-30(2)28(31)21-34-26-15-11-22(12-16-26)20-27(23-9-7-6-8-10-23)29(32)24-13-17-25(33-3)18-14-24/h6-18,20H,4-5,19,21H2,1-3H3/b27-20+", "smiles": "CCCCN(C)C(=O)COc1ccc(\\C=C(\\C(=O)c2ccc(OC)cc2)/c3ccccc3)cc1"}, {"compound_id": 3259419, "pref_name": "CHROMIUM (IV) OXIDE", "inchikey": "AYTAKQFHWFYBMA-UHFFFAOYSA-N", "inchi": "InChI=1S/Cr.2O", "smiles": "O=[Cr]=O"}, {"compound_id": 3454998, "pref_name": "4-CHLORO-N2-(4-CHLORO-2-METHYLPHENYL)-N1-ISOPROPYLPHTHALAMIDE", "inchikey": "IVYYYXKKBCBLDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N2O2/c1-10(2)21-17(23)14-6-4-13(20)9-15(14)18(24)22-16-7-5-12(19)8-11(16)3/h4-10H,1-3H3,(H,21,23)(H,22,24)", "smiles": "CC(C)NC(=O)c1ccc(Cl)cc1C(=O)Nc2ccc(Cl)cc2C"}, {"compound_id": 3433407, "pref_name": "3-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]PROPIONIC ACID METHYL ESTER", "inchikey": "HCPCANMHWRAOCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClN5O4/c1-4-22(10-13-5-6-15(18)19-9-13)17-14(23(25)26)11-21(12-20(17)2)8-7-16(24)27-3/h5-6,9H,4,7-8,10-12H2,1-3H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCC(=O)OC)CN2C)[N+](=O)[O-]"}, {"compound_id": 3455548, "pref_name": "METOSULAM", "inchikey": "VGHPMIFEKOFHHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3", "smiles": "COc1cc(OC)n2nc(nc2n1)S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl"}, {"compound_id": 3210458, "pref_name": "4-METHYLINDAN", "inchikey": "LNNSODHYZXCEJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-8-4-2-5-9-6-3-7-10(8)9/h2,4-5H,3,6-7H2,1H3", "smiles": "Cc1c2CCCc2ccc1"}, {"compound_id": 3214993, "pref_name": "2,2',3,6-TETRABROMOBIPHENYL", "inchikey": "FZXAACUNMFLDLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-8-4-2-1-3-7(8)11-9(14)5-6-10(15)12(11)16/h1-6H", "smiles": "BrC1=CC=C(Br)C(=C1Br)C1=CC=CC=C1Br"}, {"compound_id": 3460940, "pref_name": "METHYL 2-(2-((2-(DIMETHYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE ", "inchikey": "FUDUCLWLRHMZIT-SDNWHVSQSA-N", "inchi": "InChI=1S/C19H20F3N3O4/c1-25(2)18-23-15(19(20,21)22)9-16(24-18)29-10-12-7-5-6-8-13(12)14(11-27-3)17(26)28-4/h5-9,11H,10H2,1-4H3/b14-11+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(n2)N(C)C)C(F)(F)F"}, {"compound_id": 3442896, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-ETHOXY-4,1-PHENYLENE)BIS(2-(6-METHOXYBENZO[D]THIAZOL-2-YLAMINO)ACETATE)", "inchikey": "UZQUMGCJPDWZDM-MKICQXMISA-N", "inchi": "InChI=1S/C43H40N4O10S2/c1-5-54-36-19-26(9-17-34(36)56-40(50)24-44-42-46-32-15-13-30(52-3)22-38(32)58-42)7-11-28(48)21-29(49)12-8-27-10-18-35(37(20-27)55-6-2)57-41(51)25-45-43-47-33-16-14-31(53-4)23-39(33)59-43/h7-20,22-23H,5-6,21,24-25H2,1-4H3,(H,44,46)(H,45,47)/b11-7+,12-8+", "smiles": "CCOc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CNc3nc4ccc(OC)cc4s3)c(OCC)c2)ccc1OC(=O)CNc5nc6ccc(OC)cc6s5"}, {"compound_id": 3457452, "pref_name": "1-BIPHENYL-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "ULYRHRPFYNGSKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H19N7O2S/c36-27(32-21-10-8-19(9-11-21)18-5-2-1-3-6-18)33-22-12-13-24-23(15-22)26(31-17-30-24)38-28-35-34-25(37-28)20-7-4-14-29-16-20/h1-17H,(H2,32,33,36)", "smiles": "O=C(Nc1ccc(cc1)c2ccccc2)Nc3ccc4ncnc(Sc5oc(nn5)c6cccnc6)c4c3"}, {"compound_id": 2124461, "pref_name": "LEVETIRACETAM", "inchikey": "HPHUVLMMVZITSG-LURJTMIESA-N", "inchi": "InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1", "smiles": "CC[C@@H](C(N)=O)N1CCCC1=O"}, {"compound_id": 3241852, "pref_name": "2-METHOXY-NICOTINIC ACID", "inchikey": "FTEZJSXSARPZHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)", "smiles": "COc1ncccc1C([O-])=O"}, {"compound_id": 3249644, "pref_name": "SILANE, TRIMETHOXY(3,3,4,4,5,5,6,6,6-NONAFLUOROHEXYL)-", "inchikey": "IJROHELDTBDTPH-UHFFFAOYSA-N", "smiles": "CO[Si](CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(OC)OC"}, {"compound_id": 2123798, "pref_name": "ELAGOLIX SODIUM", "inchikey": "DQYGXRQUFSRDCH-UQIIZPHYSA-M", "inchi": "InChI=1S/C32H30F5N3O5.Na/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33;/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42);/q;+1/p-1/t25-;/m0./s1", "smiles": "COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]"}, {"compound_id": 3455426, "pref_name": "2-CYCLOHEXYL-6-METHOXY-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "HKRCYQFPKSEEAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO3/c1-21-16-12-15(13-19-10-6-3-7-11-19)17(20)18(22-16)14-8-4-2-5-9-14/h12,14,16,18H,2-11,13H2,1H3", "smiles": "COC1OC(C2CCCCC2)C(=O)C(=C1)CN3CCCCC3"}, {"compound_id": 2127000, "pref_name": "IMPLITAPIDE", "inchikey": "AMNXBQPRODZJQR-DITALETJSA-N", "inchi": "InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)/t30-,33-/m0/s1", "smiles": "Cc1cc(C)c2c3ccccc3n(Cc3cccc([C@@H](C(=O)N[C@@H](CO)c4ccccc4)C4CCCC4)c3)c2n1"}, {"compound_id": 3232306, "pref_name": "HEX-5-ENE-1,2-DIOL", "inchikey": "WGTGQGJDNAGBCC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-2-3-4-6(8)5-7/h2,6-8H,1,3-5H2", "smiles": "OCC(O)CCC=C"}, {"compound_id": 3226233, "pref_name": "2,6-DICHLORO-N-PHENYLANILINE", "inchikey": "HDUUZPLYVVQTKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H", "smiles": "Clc1cccc(Cl)c1Nc1ccccc1"}, {"compound_id": 3242198, "pref_name": "3-HYDROXYCHRYSENE", "inchikey": "PULKTNQKGZNFNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O/c19-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11,19H", "smiles": "OC1=CC2=C(C=C1)C=CC1=C2C=CC2=C1C=CC=C2"}, {"compound_id": 3220416, "pref_name": "DEGLUCOCYCLAMIN", "inchikey": "JXTOWLUQSHIIDP-TYIURIOSSA-N", "smiles": "C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O"}, {"compound_id": 3442226, "pref_name": "(E)-METHYL-2-(2-((((Z)(1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-1-METHOXYMETHYLIDENE)AMINO)OXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "FZIHTBSEYMWKAA-HOKJOAGDSA-N", "inchi": "InChI=1S/C22H19F6NO5/c1-31-12-18(20(30)33-3)17-7-5-4-6-13(17)11-34-29-19(32-2)14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h4-10,12H,11H2,1-3H3/b18-12+,29-19-", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/OC)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 2123457, "pref_name": "CICLESONIDE", "inchikey": "LUKZNWIVRBCLON-GXOBDPJESA-N", "inchi": "InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1", "smiles": "CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C"}, {"compound_id": 3433486, "pref_name": "(E)-METHYL 2-CYANO-3-((DIISOPROPOXYPHOSPHORYL)(PHENYL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "PZRZGENLQMCLLI-FBMGVBCBSA-N", "inchi": "InChI=1S/C19H27N2O5PS/c1-13(2)25-27(23,26-14(3)4)17(15-10-8-7-9-11-15)21-18(28-6)16(12-20)19(22)24-5/h7-11,13-14,17,21H,1-6H3/b18-16+", "smiles": "COC(=O)\\C(=C(/NC(c1ccccc1)P(=O)(OC(C)C)OC(C)C)\\SC)\\C#N"}, {"compound_id": 3254842, "pref_name": "D-GLUCITOL PENTAKIS(BROMOACETATE)", "inchikey": "HTDFEOMEJJBSFB-PSNKQFAISA-N", "inchi": "InChI=1S/C16H19Br5O11/c17-1-10(23)28-7-9(30-12(25)3-19)16(32-14(27)5-21)15(31-13(26)4-20)8(6-22)29-11(24)2-18/h8-9,15-16,22H,1-7H2/t8-,9+,15-,16-/m1/s1", "smiles": "OC[C@@H](OC(=O)CBr)[C@@H](OC(=O)CBr)[C@H](OC(=O)CBr)[C@H](COC(=O)CBr)OC(=O)CBr"}, {"compound_id": 3208582, "pref_name": "2'-(DIBENZYLAMINO)-6'-(DIETHYLAMINO)SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "DXYZIGZCEVJFIX-UHFFFAOYSA-N", "inchi": "InChI=1/C38H34N2O3/c1-3-39(4-2)30-19-21-33-36(24-30)42-35-22-20-29(23-34(35)38(33)32-18-12-11-17-31(32)37(41)43-38)40(25-27-13-7-5-8-14-27)26-28-15-9-6-10-16-28/h5-24H,3-4,25-26H2,1-2H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)N(CC=5C=CC=CC5)CC=6C=CC=CC6)N(CC)CC)C=7C=CC=CC17"}, {"compound_id": 3454640, "pref_name": "4-(4-BROMOPHENYL)-1,2-DIETHYL-5-THIOXO-1,2,4-TRIAZOLIDIN-3-ONE", "inchikey": "KSIRXJLLZQUPPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14BrN3OS/c1-3-14-11(17)16(12(18)15(14)4-2)10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3", "smiles": "CCN1N(CC)C(=S)N(C1=O)c2ccc(Br)cc2"}, {"compound_id": 3450153, "pref_name": "N-(4-(4-(2-ETHYLBUTYL)PHENOXY)BUTYL)-O-METHYLHYDROXYLAMINE", "inchikey": "AOCHZQAMEPXLEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29NO2/c1-4-15(5-2)14-16-8-10-17(11-9-16)20-13-7-6-12-18-19-3/h8-11,15,18H,4-7,12-14H2,1-3H3", "smiles": "CCC(CC)Cc1ccc(OCCCCNOC)cc1"}, {"compound_id": 3224392, "pref_name": "1-[[4-[(4-AMINOPHENYL)METHYL]PHENYL]AMINO]-3-BUTOXYPROPAN-2-OL", "inchikey": "HBHGSQLFKAKHML-UHFFFAOYSA-N", "inchi": "InChI=1/C20H28N2O2/c1-2-3-12-24-15-20(23)14-22-19-10-6-17(7-11-19)13-16-4-8-18(21)9-5-16/h4-11,20,22-23H,2-3,12-15,21H2,1H3", "smiles": "OC(COCCCC)CNC1=CC=C(C=C1)CC2=CC=C(N)C=C2"}, {"compound_id": 3238072, "pref_name": "ACONITANE-1,8,14-TRIOL, 20-ETHYL-16-METHOXY-4-(METHOXYMETHYL)-, 14-ACETATE, (1A,14A,16\u00df)-", "inchikey": "YGWOQCYFFSOYKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-18(28)24-15-8-14-9-19(31-4)25(29,16(22(24)26)10-17(23)24)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3", "smiles": "O=C(OC1C2CC(OC)C3(O)C4CC5C6(COC)CN(CC)C4C5(C(O)CC6)C(C2)C13)C"}, {"compound_id": 3443492, "pref_name": "GLYCOZOLININE", "inchikey": "HGWWJXCROVKODY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO/c1-8-2-4-12-10(6-8)11-7-9(15)3-5-13(11)14-12/h2-7,14-15H,1H3", "smiles": "Cc1ccc2[nH]c3ccc(O)cc3c2c1"}, {"compound_id": 3459891, "pref_name": "6'-AMINO-1-(3-BROMOPROPYL)-3'-METHYL-2-OXO-1'-PHENYL-1'H-SPIRO[INDOLINE-3,4'-PYRANO[2,3-C]PYRAZOLE]-5'-CARBONITRILE", "inchikey": "GJSSYRUQEVZFLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20BrN5O2/c1-15-20-22(30(28-15)16-8-3-2-4-9-16)32-21(27)18(14-26)24(20)17-10-5-6-11-19(17)29(23(24)31)13-7-12-25/h2-6,8-11H,7,12-13,27H2,1H3", "smiles": "Cc1nn(c2OC(=C(C#N)C3(C(=O)N(CCCBr)c4ccccc34)c12)N)c5ccccc5"}, {"compound_id": 3261705, "pref_name": "ETHANONE, 1-(1,3,4,4A,5,6,7-HEXAHYDRO-2,5,5-TRIMETHYL-2H-2,4A-ETHANONAPHTHALEN-8-YL)-", "inchikey": "QDPCSMUJYFCULY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O/c1-12(18)13-5-6-15(2,3)17-9-7-16(4,8-10-17)11-14(13)17/h5-11H2,1-4H3", "smiles": "CC(=O)C1=C2CC3(C)CCC2(CC3)C(C)(C)CC1"}, {"compound_id": 2127352, "pref_name": "METOPROLOL", "inchikey": "IUBSYMUCCVWXPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3", "smiles": "COCCc1ccc(OCC(O)CNC(C)C)cc1"}, {"compound_id": 3429446, "pref_name": "DECYLUBIQUINONE", "inchikey": "VMEGFMNVSYVVOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3", "smiles": "CCCCCCCCCCC1=C(C)C(=O)C(=C(OC)C1=O)OC"}, {"compound_id": 3245199, "pref_name": "2-PROPENOIC ACID, 3-(DIMETHYLAMINO)-, ETHYL ESTER, (E)-", "inchikey": "MVUMJYQUKKUOHO-AATRIKPKSA-N", "inchi": "InChI=1S/C7H13NO2/c1-4-10-7(9)5-6-8(2)3/h5-6H,4H2,1-3H3/b6-5+", "smiles": "CCOC(=O)/C=C/N(C)C"}, {"compound_id": 3457549, "pref_name": "N1,N4-BIS(4-METHOXYPHENYL)-N1,N4-BIS(4-METHYLBENZYL)FUMARAMIDE", "inchikey": "MOOKXCTYFHTOAR-QURGRASLSA-N", "inchi": "InChI=1S/C34H34N2O4/c1-25-5-9-27(10-6-25)23-35(29-13-17-31(39-3)18-14-29)33(37)21-22-34(38)36(24-28-11-7-26(2)8-12-28)30-15-19-32(40-4)20-16-30/h5-22H,23-24H2,1-4H3/b22-21+", "smiles": "COc1ccc(cc1)N(Cc2ccc(C)cc2)C(=O)\\C=C\\C(=O)N(Cc3ccc(C)cc3)c4ccc(OC)cc4"}, {"compound_id": 2126492, "pref_name": "DOBUTAMINE", "inchikey": "JRWZLRBJNMZMFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3", "smiles": "CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1"}, {"compound_id": 3208668, "pref_name": "3-(2,2-DICHLOROVINYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLIC ANHYDRIDE", "inchikey": "CFCQREDNKXNRIG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18Cl4O3/c1-15(2)7(5-9(17)18)11(15)13(21)23-14(22)12-8(6-10(19)20)16(12,3)4/h5-8,11-12H,1-4H3", "smiles": "O=C(OC(=O)C1C(C=C(Cl)Cl)C1(C)C)C2C(C=C(Cl)Cl)C2(C)C"}, {"compound_id": 3459412, "pref_name": "(5Z)-5-((5-NITROTHIOPHEN-2-YL)METHYLENE)-2-(4-PHENYLTHIAZOL-2-YLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "ADMQWJLWDVCOMN-JYRVWZFOSA-N", "inchi": "InChI=1S/C17H10N4O3S3/c22-15-13(8-11-6-7-14(26-11)21(23)24)27-17(19-15)20-16-18-12(9-25-16)10-4-2-1-3-5-10/h1-9H,(H,18,19,20,22)/b13-8-", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\2/S\\C(=N\\c3nc(cs3)c4ccccc4)\\NC2=O)s1"}, {"compound_id": 3212224, "pref_name": "MEFEXAMIDE", "inchikey": "HUNIPYLVUPMFCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O3/c1-4-17(5-2)11-10-16-15(18)12-20-14-8-6-13(19-3)7-9-14/h6-9H,4-5,10-12H2,1-3H3,(H,16,18)", "smiles": "CCN(CC)CCNC(=O)COc1ccc(OC)cc1"}, {"compound_id": 3234421, "pref_name": "SORBITAN TRISTEARATE", "inchikey": "IJCWFDPJFXGQBN-RYNSOKOISA-N", "inchi": "InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3/t54-,55+,59+,60+/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O"}, {"compound_id": 3207205, "pref_name": "GLYCEROL 1-ALLYLETHER", "inchikey": "PAKCOSURAUIXFG-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h2,6-8H,1,3-5H2/t6-/m0/s1", "smiles": "OCC(O)COCC=C"}, {"compound_id": 3253523, "pref_name": "OCTADEC-9-YNOIC ACID", "inchikey": "RGTIBVZDHOMOKC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)", "smiles": "O=C(O)CCCCCCCC#CCCCCCCCC"}, {"compound_id": 3240084, "pref_name": "1-METHYLNONYL METHACRYLATE", "inchikey": "WFBABIZEXSULPX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-5-6-7-8-9-10-11-13(4)16-14(15)12(2)3/h13H,2,5-11H2,1,3-4H3", "smiles": "O=C(OC(C)CCCCCCCC)C(=C)C"}, {"compound_id": 3254167, "pref_name": "DERIGLIDOLE", "inchikey": "BADQRNHAZHSOKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3/c1-2-7-16(15-17-8-9-18-15)11-13-5-3-4-12-6-10-19(16)14(12)13/h3-5H,2,6-11H2,1H3,(H,17,18)", "smiles": "CCCC1(Cc2cccc3CCN1c23)C4=NCCN4"}, {"compound_id": 3225130, "pref_name": "CYCLOPENTADIENYLTHALLIUM", "inchikey": "BJAJOYQGRSEFPS-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5.Tl/c1-2-4-5-3-1;/h1-3H,4H2;/rC5H5Tl/c6-5-3-1-2-4-5/h1-3H,4H2", "smiles": "[Tl]C1=CC=CC1"}, {"compound_id": 3429520, "pref_name": "(S)-2-(4-(3-(1-(CARBOXYMETHYL)-2,3-DIHYDRO-1H-INDEN-5-YLOXY)PROPOXY)PHENYL)-4-METHYLTHIAZOLE-5-CARBOXYLIC ACID ", "inchikey": "RLDHAABFWXUBDC-SFHVURJKSA-N", "inchi": "InChI=1S/C25H25NO6S/c1-15-23(25(29)30)33-24(26-15)16-5-7-19(8-6-16)31-11-2-12-32-20-9-10-21-17(13-20)3-4-18(21)14-22(27)28/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,27,28)(H,29,30)/t18-/m0/s1", "smiles": "Cc1nc(sc1C(=O)O)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)cc2"}, {"compound_id": 3430919, "pref_name": "CLADRIN", "inchikey": "VFZIJLPRJAQGFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9,18H,1-2H3", "smiles": "COc1ccc(cc1OC)C2=COc3cc(O)ccc3C2=O"}, {"compound_id": 3254815, "pref_name": "BENZENEMETHANETHIOL, .ALPHA.,.ALPHA.-DIPHENYL-", "inchikey": "JQZIKLPHXXBMCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16S/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H", "smiles": "SC(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3452978, "pref_name": "N-(4-ETHOXY-PHENYL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "WMMVOZUNERAUAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O5S/c1-2-27-15-9-7-14(8-10-15)22-18(25)12-30-21-24-23-19(29-21)16-11-13-5-3-4-6-17(13)28-20(16)26/h3-11H,2,12H2,1H3,(H,22,25)", "smiles": "CCOc1ccc(NC(=O)CSc2oc(nn2)C3=Cc4ccccc4OC3=O)cc1"}, {"compound_id": 3432245, "pref_name": "N4,N5-DIBENZYL-3-((4-CHLOROPHENYLTHIO)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "QGVBTPCLKFDYRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22ClN3O3S/c27-20-11-13-21(14-12-20)34-17-22-23(25(31)28-15-18-7-3-1-4-8-18)24(33-30-22)26(32)29-16-19-9-5-2-6-10-19/h1-14H,15-17H2,(H,28,31)(H,29,32)", "smiles": "Clc1ccc(SCc2noc(C(=O)NCc3ccccc3)c2C(=O)NCc4ccccc4)cc1"}, {"compound_id": 3432631, "pref_name": "SID99360792 ", "inchikey": "RBZNQLLNAHUQIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N6O4/c11-4-6-5-13-14(10(6)12)8-2-1-7(15(17)18)3-9(8)16(19)20/h1-3,5H,12H2", "smiles": "Nc1c(cnn1c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])C#N"}, {"compound_id": 3256094, "pref_name": "METHYL N-BENZOYL-L-ALANINATE", "inchikey": "QRDFLIILGVFYCF-QMMMGPOBSA-N", "inchi": "InChI=1/C11H13NO3/c1-8(11(14)15-2)12-10(13)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)", "smiles": "O=C(OC)C(NC(=O)C=1C=CC=CC1)C"}, {"compound_id": 3234845, "pref_name": "7-CHLORO-1H-INDOLE", "inchikey": "WMYQAKANKREQLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H", "smiles": "Clc1cccc2c1[nH]cc2"}, {"compound_id": 3446333, "pref_name": "ETHYL 4-[(6-METHYLPYRIDIN-2-YL)AMINO]-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "NEVZYBJAUMTWQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N5O2/c1-3-28-21(27)17-12-22-20-16(13-23-26(20)15-9-5-4-6-10-15)19(17)25-18-11-7-8-14(2)24-18/h4-13H,3H2,1-2H3,(H,22,24,25)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4cccc(C)n4"}, {"compound_id": 3459477, "pref_name": "3,5-DIMETHOXY-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "ZKLFYPTVNLTDIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O5S2/c1-23-12-7-10(8-13(9-12)24-2)15(20)19-16(25)18-11-3-5-14(6-4-11)26(17,21)22/h3-9H,1-2H3,(H2,17,21,22)(H2,18,19,20,25)", "smiles": "COc1cc(OC)cc(c1)C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)N"}, {"compound_id": 3439866, "pref_name": "3-{5-[4-(4-BENZYL-PIPERIDIN-1-YL)-6-(QUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "WACPLAPSRKPRCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H27N7O4S/c43-31-26(21-25-10-4-5-13-27(25)44-31)30-40-41-35(46-30)47-34-38-32(42-18-15-23(16-19-42)20-22-8-2-1-3-9-22)37-33(39-34)45-28-14-6-11-24-12-7-17-36-29(24)28/h1-14,17,21,23H,15-16,18-20H2", "smiles": "O=C1Oc2ccccc2C=C1c3oc(Sc4nc(Oc5cccc6cccnc56)nc(n4)N7CCC(Cc8ccccc8)CC7)nn3"}, {"compound_id": 3238863, "pref_name": "(\u00b1)-A-(1,2,3,4,5,6,7,8-OCTAHYDRO-1-ISOQUINOLYL)-P-CRESOL", "inchikey": "FLPQWEDKJCCQKB-UHFFFAOYSA-N", "inchi": "InChI=1/C16H21NO/c18-14-7-5-12(6-8-14)11-16-15-4-2-1-3-13(15)9-10-17-16/h5-8,16-18H,1-4,9-11H2", "smiles": "OC1=CC=C(C=C1)CC2NCCC3=C2CCCC3"}, {"compound_id": 3240591, "pref_name": "1,1-BIS(4-HYDROXYPHENYL)-2-N-PROPYLPENTANE", "inchikey": "PBOCRFHJYNBFHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O2/c1-3-5-15(6-4-2)20(16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17/h7-15,20-22H,3-6H2,1-2H3", "smiles": "CCCC(CCC)C(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3453706, "pref_name": "7-(2,3-DIFLUOROPHENYL)-6-FLUORO-N-ISOBUTYLPYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "QJPSRTZTPKFMMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F3N4/c1-9(2)8-23-14-12(10-4-3-5-11(18)13(10)19)16(20)24-17-15(14)21-6-7-22-17/h3-7,9H,8H2,1-2H3,(H,22,23,24)", "smiles": "CC(C)CNc1c(c(F)nc2nccnc12)c3cccc(F)c3F"}, {"compound_id": 3237593, "pref_name": "QUINOXALINE-2,3-DICARBOXYLIC ACID", "inchikey": "CQZDWYYGOZOTHY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6N2O4/c13-9(14)7-8(10(15)16)12-6-4-2-1-3-5(6)11-7/h1-4H,(H,13,14)(H,15,16)", "smiles": "O=C(O)C1=NC=2C=CC=CC2N=C1C(=O)O"}, {"compound_id": 3448185, "pref_name": "NITROFLUORFEN", "inchikey": "ZGGSVBWJVIXBHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7ClF3NO3/c14-11-7-8(13(15,16)17)1-6-12(11)21-10-4-2-9(3-5-10)18(19)20/h1-7H", "smiles": "[O-][N+](=O)c1ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc1"}, {"compound_id": 3242905, "pref_name": "HYDROXY-2,2,4-TRIMETHYLPENTYL ISOBUTYRATE", "inchikey": "ISJNRPUVOCDJQF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O3/c1-8(2)7-12(5,6)11(14)15-10(13)9(3)4/h8-9,11,14H,7H2,1-6H3", "smiles": "O=C(OC(O)C(C)(C)CC(C)C)C(C)C"}, {"compound_id": 3220792, "pref_name": "CYCLOHEXYL 2-(4-CHLORO-2-METHYLPHENOXY)PROPIONATE", "inchikey": "HPBVHSNFPAZXRA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H21ClO3/c1-11-10-13(17)8-9-15(11)19-12(2)16(18)20-14-6-4-3-5-7-14/h8-10,12,14H,3-7H2,1-2H3", "smiles": "O=C(OC1CCCCC1)C(OC2=CC=C(Cl)C=C2C)C"}, {"compound_id": 3247630, "pref_name": "BENZOIC ACID, 2-CHLORO-5-NITRO-, METHYL ESTER", "inchikey": "VCYWZLGOWNCJNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3", "smiles": "COC(=O)c1c(Cl)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3452869, "pref_name": "4-AMINO-N'-[2-METHYL-10-OXO-9,10-DIHYDROANTHRACENE-9-YLIDENE]BUTANEHYDRAZIDE", "inchikey": "JPTBBHAZQPCMJP-PYCFMQQDSA-N", "inchi": "InChI=1S/C19H19N3O2/c1-12-8-9-15-16(11-12)18(22-21-17(23)7-4-10-20)13-5-2-3-6-14(13)19(15)24/h2-3,5-6,8-9,11H,4,7,10,20H2,1H3,(H,21,23)/b22-18-", "smiles": "Cc1ccc2C(=O)c3ccccc3\\C(=N\\NC(=O)CCCN)\\c2c1"}, {"compound_id": 3195575, "pref_name": "2-PROPEN-1-AMINE, N,N-DIMETHYL-", "inchikey": "GBCKRQRXNXQQPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N/c1-4-5-6(2)3/h4H,1,5H2,2-3H3", "smiles": "CN(C)CC=C"}, {"compound_id": 3450179, "pref_name": "3-(4-BROMOPHENYL)-1-(4-FLUOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "FAPZWXLSPXMLJB-XCVCLJGOSA-N", "inchi": "InChI=1S/C15H10BrFO/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10H/b10-3+", "smiles": "Fc1ccc(cc1)C(=O)\\C=C\\c2ccc(Br)cc2"}, {"compound_id": 3217236, "pref_name": "HOMOBALDRINAL", "inchikey": "LTVSLKWNAZKBEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O4/c1-10(2)5-15(17)19-8-12-7-18-9-14-11(6-16)3-4-13(12)14/h3-4,6-7,9-10H,5,8H2,1-2H3", "smiles": "CC(C)CC(=O)OCC1=COC=C2C(C=O)=CC=C12"}, {"compound_id": 3202204, "pref_name": "QUINOLINE-3-CARBALDEHYDE OXIME", "inchikey": "UDWKFPQPWSWXHC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8N2O/c13-12-7-8-5-9-3-1-2-4-10(9)11-6-8/h1-7,13H", "smiles": "ON=CC1=CN=C2C=CC=CC2=C1"}, {"compound_id": 3435377, "pref_name": "3-(3-(4-NITROPHENOXY)PROPOXY)PHENYL METHYLCARBAMATE", "inchikey": "IJJOXPDNQZXNLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O6/c1-18-17(20)25-16-5-2-4-15(12-16)24-11-3-10-23-14-8-6-13(7-9-14)19(21)22/h2,4-9,12H,3,10-11H2,1H3,(H,18,20)", "smiles": "CNC(=O)Oc1cccc(OCCCOc2ccc(cc2)[N+](=O)[O-])c1"}, {"compound_id": 3206636, "pref_name": "BETA -ALANINE, N-(2-HYDROXYETHYL)-N-[2-[(1-OXOOCTYL)AMINO]ETHYL]-", "inchikey": "OKFFNIVTSMRGQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30N2O4/c1-2-3-4-5-6-7-14(19)16-9-11-17(12-13-18)10-8-15(20)21/h18H,2-13H2,1H3,(H,16,19)(H,20,21)", "smiles": "CCCCCCCC(=O)NCCN(CCO)CCC(=O)O"}, {"compound_id": 3223834, "pref_name": "METHYL TOSYLCARBAMATE", "inchikey": "KNVDHKOSDVFZTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4S/c1-7-3-5-8(6-4-7)15(12,13)10-9(11)14-2/h3-6H,1-2H3,(H,10,11)", "smiles": "COC(=O)NS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3446170, "pref_name": "2-(N'-(4-METHYL-BENZYLIDENE-HYDRAZINO)-3-(3-METHOXYPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "VQVLOTZESNLGQX-IWIPYMOSSA-N", "inchi": "InChI=1S/C23H20N4O2/c1-16-10-12-17(13-11-16)15-24-26-23-25-21-9-4-3-8-20(21)22(28)27(23)18-6-5-7-19(14-18)29-2/h3-15H,1-2H3,(H,25,26)/b24-15-", "smiles": "COc1cccc(c1)N2C(=Nc3ccccc3C2=O)N\\N=C/c4ccc(C)cc4"}, {"compound_id": 3228927, "pref_name": "2,5-DIMETHYL-3-THIOFUROYLFURAN", "inchikey": "QVKDTUVQQAKGEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O3S/c1-7-5-10(8(2)14-7)15-11(12)9-3-4-13-6-9/h3-6H,1-2H3", "smiles": "Cc1cc(SC(=O)c2cocc2)c(C)o1"}, {"compound_id": 3431619, "pref_name": "RAC-1-[3-(4-PHENYLPIPERAZIN-1-YL)PROPYL]-2',3'-DIHYDROSPIRO[IMIDAZOLIDINE-4,1'-INDENE]-2,5-DIONE ", "inchikey": "UMLQEUFOJFONRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O2/c29-22-24(12-11-19-7-4-5-10-21(19)24)25-23(30)28(22)14-6-13-26-15-17-27(18-16-26)20-8-2-1-3-9-20/h1-5,7-10H,6,11-18H2,(H,25,30)", "smiles": "O=C1NC2(CCc3ccccc23)C(=O)N1CCCN4CCN(CC4)c5ccccc5"}, {"compound_id": 3210122, "pref_name": "D-CITRONELLOL", "inchikey": "QMVPMAAFGQKVCJ-SNVBAGLBSA-N", "inchi": "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1", "smiles": "C[C@@H](CCO)CCC=C(C)C"}, {"compound_id": 3431773, "pref_name": "1-ACETYL-3-(4-BROMOPHENYL)-5-(3,4,5-TRIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOLE ", "inchikey": "HWVNVGUMBFMBCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21BrN2O4/c1-12(24)23-17(11-16(22-23)13-5-7-15(21)8-6-13)14-9-18(25-2)20(27-4)19(10-14)26-3/h5-10,17H,11H2,1-4H3", "smiles": "COc1cc(cc(OC)c1OC)C2CC(=NN2C(=O)C)c3ccc(Br)cc3"}, {"compound_id": 3431852, "pref_name": "N'-((5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)BENZOHYDRAZIDE ", "inchikey": "HOOPMOKMRLIDDX-UDWIEESQSA-N", "inchi": "InChI=1S/C18H15ClN4O/c1-13-16(12-20-21-18(24)14-8-4-2-5-9-14)17(19)23(22-13)15-10-6-3-7-11-15/h2-12H,1H3,(H,21,24)/b20-12+", "smiles": "Cc1nn(c(Cl)c1\\C=N\\NC(=O)c2ccccc2)c3ccccc3"}, {"compound_id": 3441748, "pref_name": "AMINO(3-FLUOROPHENYL)METHYLPHOSPHONIC ACID", "inchikey": "VRYPTNKNNGXIOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9FNO3P/c8-6-3-1-2-5(4-6)7(9)13(10,11)12/h1-4,7H,9H2,(H2,10,11,12)", "smiles": "NC(c1cccc(F)c1)P(=O)(O)O"}, {"compound_id": 3444474, "pref_name": "4-(3-(3-BUTYL-5-(N-PHENYLSULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "MMPORBXUMAIIOX-FBMGVBCBSA-N", "inchi": "InChI=1S/C33H32N2O7S/c1-4-5-10-25-19-28-27(13-9-14-32(28)43(39,40)35-26-11-7-6-8-12-26)29(20-25)34-33(38)18-16-24-15-17-30(41-22(2)36)31(21-24)42-23(3)37/h6-9,11-21,35H,4-5,10H2,1-3H3,(H,34,38)/b18-16+", "smiles": "CCCCc1cc(NC(=O)\\C=C\\c2ccc(OC(=O)C)c(OC(=O)C)c2)c3cccc(c3c1)S(=O)(=O)Nc4ccccc4"}, {"compound_id": 3220747, "pref_name": "1-PROPYLNAPHTHALENE", "inchikey": "HMAMGXMFMCAOPV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14/c1-2-6-11-8-5-9-12-7-3-4-10-13(11)12/h3-5,7-10H,2,6H2,1H3", "smiles": "C=1C=CC2=C(C1)C=CC=C2CCC"}, {"compound_id": 3213668, "pref_name": "3-PENTENENITRILE", "inchikey": "UVKXJAUUKPDDNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3", "smiles": "CC=CCC#N"}, {"compound_id": 3262103, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-4-[(4-METHOXY-2-NITROPHENYL)AZO]-N-PHENYL-", "inchikey": "JNRQCXTYTFQXIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N4O5/c1-33-17-11-12-20(21(14-17)28(31)32)26-27-22-18-10-6-5-7-15(18)13-19(23(22)29)24(30)25-16-8-3-2-4-9-16/h2-14,26H,1H3,(H,25,30)/b27-22-", "smiles": "COc1cc(c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)Nc2ccccc2)cc1)[N+](=O)[O-]"}, {"compound_id": 3236948, "pref_name": "TEMODOX", "inchikey": "LCXUVCBDYBZRGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O5/c1-8-11(12(16)19-7-6-15)14(18)10-5-3-2-4-9(10)13(8)17/h2-5,15H,6-7H2,1H3", "smiles": "Cc1c(C(=O)OCCO)[n+]([O-])c2ccccc2[n+]1[O-]"}, {"compound_id": 3226526, "pref_name": "1-HYDROXY-2,4-BIS(PHENYLAMINO)ANTHRAQUINONE", "inchikey": "PEMIJWTVSXCRRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18N2O3/c29-24-18-13-7-8-14-19(18)25(30)23-22(24)20(27-16-9-3-1-4-10-16)15-21(26(23)31)28-17-11-5-2-6-12-17/h1-15,27-28,31H", "smiles": "Oc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2ccccc2)cc1Nc1ccccc1"}, {"compound_id": 3427733, "pref_name": "2-(2-AMINO-PHENYL)-5-BUTYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "KRMMBTBPMGPMDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N8O/c1-2-3-12-24-30-34(23-11-7-6-10-22(23)27)26(35)33(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-28-31-32-29-25/h4-11,13-16H,2-3,12,17,27H2,1H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5N"}, {"compound_id": 3197604, "pref_name": "FUMONISIN LA4", "inchikey": "ROPHOAFGZRNKDO-SNXTYUPGSA-N", "inchi": "InChI=1S/C34H58O14/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-27,32,35-36H,5-20H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,23?,24+,25+,26-,27-,32+/m0/s1", "smiles": "CCCC[C@H]([C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)[C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)C[C@H](CCCCCCCC[C@H](O)C(O)C)C)C"}, {"compound_id": 3429123, "pref_name": "HEXANEDIOIC ACID BIS-[(4-CARBAMIMIDOYL-PHENYL)-AMIDE] ", "inchikey": "ZZPHAHIOVYSONT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N6O2/c21-19(22)13-5-9-15(10-6-13)25-17(27)3-1-2-4-18(28)26-16-11-7-14(8-12-16)20(23)24/h5-12H,1-4H2,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28)", "smiles": "NC(=N)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(cc2)C(=N)N)cc1"}, {"compound_id": 3457415, "pref_name": "2,2'-(PIPERAZINE-1,4-DIYL)BIS(N-(1,3,4-THIADIAZOL-2-YL)ACETAMIDE)", "inchikey": "LIFNKPIYRRTDRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N8O2S2/c21-9(15-11-17-13-7-23-11)5-19-1-2-20(4-3-19)6-10(22)16-12-18-14-8-24-12/h7-8H,1-6H2,(H,15,17,21)(H,16,18,22)", "smiles": "O=C(CN1CCN(CC(=O)Nc2nncs2)CC1)Nc3nncs3"}, {"compound_id": 3435371, "pref_name": "3-(4-(2-METHOXYPHENOXY)BUTOXY)PHENYL METHYLCARBAMATE", "inchikey": "HZXUNADIWQPTCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO5/c1-20-19(21)25-16-9-7-8-15(14-16)23-12-5-6-13-24-18-11-4-3-10-17(18)22-2/h3-4,7-11,14H,5-6,12-13H2,1-2H3,(H,20,21)", "smiles": "CNC(=O)Oc1cccc(OCCCCOc2ccccc2OC)c1"}, {"compound_id": 3228485, "pref_name": "C14 ALCOHOL, 2 EO, 4 PO", "inchikey": "LTLGNOFEAOOWFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-33-23-27(2)35-25-29(4)37-26-30(5)36-24-28(3)34-22-21-32-20-18-31/h27-31H,6-26H2,1-5H3", "smiles": "CCCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCCOCCO)C)C"}, {"compound_id": 3446311, "pref_name": "6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-1-(3,5-DIMETHYLHEXYL)-3-(4-FLUOROPHENYL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "IEGYYDCYMQBBKE-BWZGEWRLSA-N", "inchi": "InChI=1S/C32H41FN2O6/c1-20(2)17-21(3)15-16-34-25(18-26(36)35(31(34)37)24-13-11-23(33)12-14-24)27-28(38-19-22-9-7-6-8-10-22)29-30(39-27)41-32(4,5)40-29/h6-14,20-21,25,27-30H,15-19H2,1-5H3/t21?,25?,27-,28+,29-,30-/m1/s1", "smiles": "CC(C)CC(C)CCN1C(CC(=O)N(C1=O)c2ccc(F)cc2)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc5ccccc5"}, {"compound_id": 3243642, "pref_name": "DIETHYLENE GLYCOL MONOMETHYL ETHER", "inchikey": "SBASXUCJHJRPEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3", "smiles": "COCCOCCO"}, {"compound_id": 3224424, "pref_name": "2-(4-BROMOPHENYL)-5-(1-NAPHTHYL)-1,3,4-OXADIAZOLE", "inchikey": "VZEIYIPOCFGTPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11BrN2O/c19-14-10-8-13(9-11-14)17-20-21-18(22-17)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H", "smiles": "Brc1ccc(cc1)c1nnc(o1)c1c2ccccc2ccc1"}, {"compound_id": 3455540, "pref_name": "6-METHYL-3-(2-(TRIFLUOROMETHYL)PHENOXY)-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "BDPRNBCIWVEQJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12F6N2O/c1-11-9-14(12-5-4-6-13(10-12)18(20,21)22)17(27-26-11)28-16-8-3-2-7-15(16)19(23,24)25/h2-10H,1H3", "smiles": "Cc1cc(c(Oc2ccccc2C(F)(F)F)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3225492, "pref_name": "1-(O-TOLYL)CYCLOHEXAN-1-OL", "inchikey": "MCZGYWBDNZZZTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-11-7-3-4-8-12(11)13(14)9-5-2-6-10-13/h3-4,7-8,14H,2,5-6,9-10H2,1H3", "smiles": "Cc1c(cccc1)C1(O)CCCCC1"}, {"compound_id": 3234593, "pref_name": "OCTADECYL CHLORIDE", "inchikey": "VUQPJRPDRDVQMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCl"}, {"compound_id": 3229970, "pref_name": "1H-INDOLE-2,3-DIONE, 5-CHLORO-, 3-OXIME", "inchikey": "ILCHDUWPANLREO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5ClN2O2/c9-4-1-2-6-5(3-4)7(11-13)8(12)10-6/h1-3,13H,(H,10,11,12)", "smiles": "ONC1=c2cc(Cl)ccc2=NC1=O"}, {"compound_id": 3220759, "pref_name": "PHENYL TETRA-O-ACETYL-\u00df-D-GALACTOPYRANOSIDE", "inchikey": "HPKPFIHCMIKXMU-LCWAXJCOSA-N", "inchi": "InChI=1/C20H24O10/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(30-16)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3", "smiles": "O=C(OCC1OC(OC=2C=CC=CC2)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3211491, "pref_name": "2-(2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHOXY)ETHYL DECANOATE", "inchikey": "WBLDKYBWEHXCRF-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC(=O)OCCOCCOCCOCCO"}, {"compound_id": 3458621, "pref_name": "3,5-BIS(4-(DIETHYLAMINO)BENZYLIDENE)PIPERIDIN-4-ONE", "inchikey": "HJGVFTPNKWITDH-GJHDBBOXSA-N", "inchi": "InChI=1S/C27H35N3O/c1-5-29(6-2)25-13-9-21(10-14-25)17-23-19-28-20-24(27(23)31)18-22-11-15-26(16-12-22)30(7-3)8-4/h9-18,28H,5-8,19-20H2,1-4H3/b23-17+,24-18+", "smiles": "CCN(CC)c1ccc(\\C=C\\2/CNC\\C(=C/c3ccc(cc3)N(CC)CC)\\C2=O)cc1"}, {"compound_id": 3218760, "pref_name": "BIS(11-METHYLDODECYL) MALEATE", "inchikey": "JEHBOJVFHNCQJZ-VHXPQNKSSA-N", "inchi": "InChI=1/C30H56O4/c1-27(2)21-17-13-9-5-7-11-15-19-25-33-29(31)23-24-30(32)34-26-20-16-12-8-6-10-14-18-22-28(3)4/h23-24,27-28H,5-22,25-26H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCOC(=O)C=C/C(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3225892, "pref_name": "(S)-N,N-DIMETHYL-5-OXOPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "XANBEQKZEYIHTQ-YFKPBYRVSA-N", "inchi": "InChI=1/C7H12N2O2/c1-9(2)7(11)5-3-4-6(10)8-5/h5H,3-4H2,1-2H3,(H,8,10)", "smiles": "O=C1NC(C(=O)N(C)C)CC1"}, {"compound_id": 3257082, "pref_name": "4-DIETHYLAMINOBUTYRONITRILE", "inchikey": "NUVVGLXJJPTXRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16N2/c1-3-10(4-2)8-6-5-7-9/h3-6,8H2,1-2H3", "smiles": "N#CCCCN(CC)CC"}, {"compound_id": 2318619, "pref_name": "ENCALERET SULFATE", "inchikey": "NOJBHZIZNPMQRT-CBASKZFISA-N", "inchi": "InChI=1S/2C29H33ClFNO4.H2O4S.H2O/c2*1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20;1-5(2,3)4;/h2*5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35);(H2,1,2,3,4);1H2/t2*19-,22-;;/m11../s1", "smiles": "Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O.Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O.O.O=S(=O)(O)O"}, {"compound_id": 3257897, "pref_name": "FMOC-HIS(TRT)-OH", "inchikey": "XXMYDXUIZKNHDT-QNGWXLTQSA-N", "inchi": "InChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1", "smiles": "OC(=O)[C@H](Cc1cn(cn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12"}, {"compound_id": 3227285, "pref_name": "CYCLOHEXYLHYDROYMETHYLGLIMEPIRIDE", "inchikey": "YUNQMQLWOOVHKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34N4O6S/c1-3-21-16(2)14-28(22(21)30)24(32)25-13-12-17-6-10-20(11-7-17)35(33,34)27-23(31)26-19-8-4-18(15-29)5-9-19/h6-7,10-11,18-19,29H,3-5,8-9,12-15H2,1-2H3,(H,25,32)(H2,26,27,31)", "smiles": "CCC1=C(C)CN(C1=O)C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCC(CC1)CO)O)O"}, {"compound_id": 3204734, "pref_name": "3-PALMITOYLCATECHIN", "inchikey": "HZXGLEQMLNKLOA-IGYGKHONSA-N", "inchi": "InChI=1S/C31H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30(36)37-29-21-24-26(34)19-23(32)20-28(24)38-31(29)22-16-17-25(33)27(35)18-22/h16-20,29,31-35H,2-15,21H2,1H3/t29-,31+/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1"}, {"compound_id": 3216107, "pref_name": "HEXAMETHYLPHOSPHORAMIDE", "inchikey": "GNOIPBMMFNIUFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3", "smiles": "CN(C)P(=O)(N(C)C)N(C)C"}, {"compound_id": 3459907, "pref_name": "2'-AMINO-1-(4-BROMOBUTYL)-2,5'-DIOXO-5'H-SPIRO[INDOLINE-3,4'-PYRANO[3,2-C]CHROMENE]-3'-CARBONITRILE", "inchikey": "JVTAAAJPZUCLIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18BrN3O4/c25-11-5-6-12-28-17-9-3-2-8-15(17)24(23(28)30)16(13-26)21(27)32-20-14-7-1-4-10-18(14)31-22(29)19(20)24/h1-4,7-10H,5-6,11-12,27H2", "smiles": "NC1=C(C#N)C2(C(=O)N(CCCCBr)c3ccccc23)C4=C(O1)c5ccccc5OC4=O"}, {"compound_id": 3434949, "pref_name": "1-(3-CHLORO-1-(3-CHLORO-2-PYRIDYL)-1H-PYRAZOLE-5-CARBONYL)-3-(4-CHLORO-2-(ISOPROPYLCARBAMOYL)-6-METHYLPHENYL)THIOUREA", "inchikey": "WOCWDNPBJOCTNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl3N6O2S/c1-10(2)26-19(31)13-8-12(22)7-11(3)17(13)27-21(33)28-20(32)15-9-16(24)29-30(15)18-14(23)5-4-6-25-18/h4-10H,1-3H3,(H,26,31)(H2,27,28,32,33)", "smiles": "CC(C)NC(=O)c1cc(Cl)cc(C)c1NC(=S)NC(=O)c2cc(Cl)nn2c3ncccc3Cl"}, {"compound_id": 3432967, "pref_name": "(-)-(S)-1-(4-METHOXYPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "DKBGDVKITVBKPN-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H18N2O2/c1-12(13-6-4-3-5-7-13)17-16(19)18-14-8-10-15(20-2)11-9-14/h3-12H,1-2H3,(H2,17,18,19)/t12-/m0/s1", "smiles": "COc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1"}, {"compound_id": 3254601, "pref_name": "3-HYDROXY-4-[[4-[6-[[2-HYDROXY-3-[(PHENYLAMINO)CARBONYL]NAPHTHYL]AZO]BENZOXAZOL-2-YL]PHENYL]AZO]-N-PHENYLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "ZOWUFUYWSKWDTP-UHFFFAOYSA-N", "inchi": "InChI=1/C47H31N7O5/c55-43-37(45(57)48-31-13-3-1-4-14-31)25-29-11-7-9-17-35(29)41(43)53-51-33-21-19-28(20-22-33)47-50-39-24-23-34(27-40(39)59-47)52-54-42-36-18-10-8-12-30(36)26-38(44(42)56)46(58)49-32-15-5-2-6-16-32/h1-27,55-56H,(H,48,57)(H,49,58)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC4=CC=C(C=C4)C5=NC=6C=CC(N=NC7=C(O)C(=CC=8C=CC=CC87)C(=O)NC=9C=CC=CC9)=CC6O5)=C2O"}, {"compound_id": 3213680, "pref_name": "(E)-2,6-DIMETHYLOCT-3-EN-2-OL", "inchikey": "MPNPHWUUIRXMIS-SOFGYWHQSA-N", "inchi": "InChI=1/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h6,8-9,11H,5,7H2,1-4H3", "smiles": "OC(C=CCC(C)CC)(C)C"}, {"compound_id": 3226215, "pref_name": "1,4-DIAMINOCYCLOHEXANE", "inchikey": "VKIRRGRTJUUZHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2/c7-5-1-2-6(8)4-3-5/h5-6H,1-4,7-8H2/t5-,6-", "smiles": "NC1CCC(N)CC1"}, {"compound_id": 3448273, "pref_name": "5-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-1,3,4-OXADIAZOLE-2-THIONE", "inchikey": "XZNLRXLASWYCQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN4OS/c1-3-4-5(9)6(13(2)12-4)7-10-11-8(15)14-7/h3H2,1-2H3,(H,11,15)", "smiles": "CCc1nn(C)c(c1Cl)c2oc(S)nn2"}, {"compound_id": 3258818, "pref_name": "21-AMINO-N-[2-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]-9-(1-HYDROXYNONYL)-9,12,15,18-TETRAAZAHENICOSANAMIDE", "inchikey": "BHOUVFZHIJDBQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C34H78N10O2/c1-2-3-4-5-8-11-15-34(46)44(32-30-42-27-26-39-22-20-37-18-13-16-35)31-12-9-6-7-10-14-33(45)43-29-28-41-25-24-40-23-21-38-19-17-36/h34,37-42,46H,2-32,35-36H2,1H3,(H,43,45)", "smiles": "O=C(NCCNCCNCCNCCN)CCCCCCCN(CCNCCNCCNCCCN)C(O)CCCCCCCC"}, {"compound_id": 3254633, "pref_name": "METHANESULFONAMIDE, N-[2-(4-NITROPHENYL)ETHYL]-", "inchikey": "NJCUPWWIUJMALZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O4S/c1-16(14,15)10-7-6-8-2-4-9(5-3-8)11(12)13/h2-5,10H,6-7H2,1H3", "smiles": "CS(=O)(=O)NCCc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3262279, "pref_name": "3'-CHLORO-6'-(CYCLOHEXYLAMINO)SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "RDQSNMHMCMDRHU-UHFFFAOYSA-N", "inchi": "InChI=1/C26H22ClNO3/c27-16-10-12-21-23(14-16)30-24-15-18(28-17-6-2-1-3-7-17)11-13-22(24)26(21)20-9-5-4-8-19(20)25(29)31-26/h4-5,8-15,17,28H,1-3,6-7H2", "smiles": "O=C1OC2(C3=CC=C(Cl)C=C3OC4=CC(=CC=C42)NC5CCCCC5)C=6C=CC=CC16"}, {"compound_id": 3448990, "pref_name": "N-(4-CHLORO-2-FLUORO-5-PROPARGYLOXYPHENYL)-3,4,5,6-TETRAHYDROISOPTHALIMIDE", "inchikey": "HCGNYLIHUYAKLR-SILNSSARSA-N", "inchi": "InChI=1S/C17H13ClFNO3/c1-2-7-22-15-9-14(13(19)8-12(15)18)20-16-10-5-3-4-6-11(10)17(21)23-16/h1,8-9H,3-7H2/b20-16-", "smiles": "Fc1cc(Cl)c(OCC#C)cc1\\N=C\\2/OC(=O)C3=C2CCCC3"}, {"compound_id": 2321163, "pref_name": "REPROTEROL HYDROCHLORIDE", "inchikey": "XSFWDHONRBZVEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N5O5.ClH/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11;/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3;1H", "smiles": "Cl.Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O"}, {"compound_id": 3214465, "pref_name": "2-ACETAMIDO-5-(((PHENYLAMINO)CARBONYL)AMINO)BENZOIC ACID", "inchikey": "COOFKYGVLDDFCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O4/c1-10(20)17-14-8-7-12(9-13(14)15(21)22)19-16(23)18-11-5-3-2-4-6-11/h2-9H,1H3,(H,17,20)(H,21,22)(H2,18,19,23)", "smiles": "CC(=O)Nc1c(cc(NC(=O)Nc2ccccc2)cc1)C(=O)O"}, {"compound_id": 3213476, "pref_name": "6-(8Z)-PENTADECENYLSALICYLIC ACID", "inchikey": "YXHVCZZLWZYHSA-FPLPWBNLSA-N", "inchi": "InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-", "smiles": "CCCCCCC=C/CCCCCCCC1=C(C(O)=O)C(O)=CC=C1"}, {"compound_id": 3228217, "pref_name": "ETHYL 4-METHYL-2-OXO-2H-PYRAN-6-ACETATE", "inchikey": "HOAPSQMFSMCEOX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O4/c1-3-13-9(11)6-8-4-7(2)5-10(12)14-8/h4-5H,3,6H2,1-2H3", "smiles": "O=C1OC(=CC(=C1)C)CC(=O)OCC"}, {"compound_id": 3226676, "pref_name": "4,7-PHENANTHROLINE", "inchikey": "DATYUTWESAKQQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H", "smiles": "C1=CN=C2C=CC3=NC=CC=C3C2=C1"}, {"compound_id": 3262034, "pref_name": "2-HYDROXYFLUORENE", "inchikey": "ZDOIAPGLORMKTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2", "smiles": "Oc1cc2c(cc1)c1c(C2)cccc1"}, {"compound_id": 3262137, "pref_name": "METHYL 2H,2H,3H,3H-PERFLUOROHEPTANOATE", "inchikey": "XNPUIKGMNMTLOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7F9O2/c1-19-4(18)2-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-3H2,1H3", "smiles": "COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3435091, "pref_name": "S-METHYL 4-BIPHENYL-4-METHYLDITHIOCARBAMATE", "inchikey": "UTHJSLZFJCJJJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NS2/c1-18-15(17)16-11-12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,16,17)", "smiles": "CSC(=S)NCc1ccc(cc1)c2ccccc2"}, {"compound_id": 3447493, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-1-METHYL-N-(3-(METHYLSULFONYL)PHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "QMIYZNNDXFDHFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3O4S/c1-25-11-16(17(26)23-13-6-4-8-15(10-13)30(2,27)28)18(24-25)29-14-7-3-5-12(9-14)19(20,21)22/h3-11H,1-2H3,(H,23,26)", "smiles": "Cn1cc(C(=O)Nc2cccc(c2)S(=O)(=O)C)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3447134, "pref_name": "RS-TRANS-4-CHLORO-N-(4-FORMYLBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "CYBNXORZARYOKL-RUDMXATFSA-N", "inchi": "InChI=1S/C17H22ClNO2/c1-13(2)10-19(17(21)9-4-14(3)18)11-15-5-7-16(12-20)8-6-15/h4-9,12-14H,10-11H2,1-3H3/b9-4+", "smiles": "CC(C)CN(Cc1ccc(C=O)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3229320, "pref_name": "ACTH AMIDE ALPHA (1-18), GLY(1)-", "inchikey": "UCAQRQOWAWUCJG-NIXLADBNSA-N", "inchi": "InChI=1S/C100H156N34O22S/c1-56(2)82(96(155)118-53-79(138)120-65(23-9-12-37-101)85(144)124-66(24-10-13-38-102)87(146)125-67(27-16-41-114-99(108)109)86(145)123-64(83(105)142)26-15-40-113-98(106)107)133-95(154)77-29-18-43-134(77)97(156)71(25-11-14-39-103)121-80(139)52-117-84(143)74(47-59-50-116-63-22-8-7-21-62(59)63)130-88(147)68(28-17-42-115-100(110)111)126-92(151)73(45-57-19-5-4-6-20-57)129-93(152)75(48-60-51-112-55-119-60)131-89(148)69(34-35-81(140)141)127-90(149)70(36-44-157-3)128-94(153)76(54-135)132-91(150)72(122-78(137)49-104)46-58-30-32-61(136)33-31-58/h4-8,19-22,30-33,50-51,55-56,64-77,82,116,135-136H,9-18,23-29,34-49,52-54,101-104H2,1-3H3,(H2,105,142)(H,112,119)(H,117,143)(H,118,155)(H,120,138)(H,121,139)(H,122,137)(H,123,145)(H,124,144)(H,125,146)(H,126,151)(H,127,149)(H,128,153)(H,129,152)(H,130,147)(H,131,148)(H,132,150)(H,133,154)(H,140,141)(H4,106,107,113)(H4,108,109,114)(H4,110,111,115)/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,82-/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O"}, {"compound_id": 3232544, "pref_name": "4-OXORETINOIC ACID", "inchikey": "GGCUJPCCTQNTJF-FRCNGJHJSA-N", "inchi": "InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+", "smiles": "CC(=CC=CC(C)=CC(O)=O)/C=C/C1=C(C)C(=O)CCC1(C)C"}, {"compound_id": 2318995, "pref_name": "METOCURINE", "inchikey": "JFXBEKISTKFVAB-AJQTZOPKSA-N", "inchi": "InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1", "smiles": "COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3"}, {"compound_id": 3210624, "pref_name": "3-(2,5-DIHYDRO-2,5-DIOXO-1H-PYRROL-1-YL)BENZOYL CHLORIDE", "inchikey": "CIHNCGJBKQNXOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6ClNO3/c12-11(16)7-2-1-3-8(6-7)13-9(14)4-5-10(13)15/h1-6H", "smiles": "ClC(=O)c1cccc(c1)N1C(=O)C=CC1=O"}, {"compound_id": 3243858, "pref_name": "PYRIDINE, 2,3,5,6-TETRACHLORO-4-(PROPYLTHIO)-", "inchikey": "SFZLAIOIVCOPBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl4NS/c1-2-3-14-6-4(9)7(11)13-8(12)5(6)10/h2-3H2,1H3", "smiles": "CCCSc1c(Cl)c(Cl)nc(Cl)c1Cl"}, {"compound_id": 3449634, "pref_name": "(R)-6-CHLORO-N2-ETHYL-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "QDWNIMWOSOMTIX-SECBINFHSA-N", "inchi": "InChI=1S/C13H16ClN5/c1-3-15-12-17-11(14)18-13(19-12)16-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,15,16,17,18,19)/t9-/m1/s1", "smiles": "CCNc1nc(Cl)nc(N[C@H](C)c2ccccc2)n1"}, {"compound_id": 3245425, "pref_name": "4-[(2,5-DICHLOROPHENYL)AZO]-2,4-DIHYDRO-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "SYIDJAUAPDQFRN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12Cl2N4O/c1-10-15(20-19-14-9-11(17)7-8-13(14)18)16(23)22(21-10)12-5-3-2-4-6-12/h2-9,15H,1H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC(Cl)=CC=C2Cl)C=3C=CC=CC3"}, {"compound_id": 3213793, "pref_name": "3-CHLORO-3-PHENYL-DL-ALANINE", "inchikey": "OJVPYIWDIVFKHJ-MQWKRIRWSA-N", "inchi": "InChI=1/C9H10ClNO2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H,12,13)", "smiles": "N[C@@H](C(Cl)c1ccccc1)C(=O)O"}, {"compound_id": 3444692, "pref_name": "4-(4-CINNAMOYLOXY-2-BUTYNYLTHIO)-3-(PROPARGYLTHIO)QUINOLINE", "inchikey": "UOPSRCPWRDESBN-CCEZHUSRSA-N", "inchi": "InChI=1S/C25H19NO2S2/c1-2-17-29-23-19-26-22-13-7-6-12-21(22)25(23)30-18-9-8-16-28-24(27)15-14-20-10-4-3-5-11-20/h1,3-7,10-15,19H,16-18H2/b15-14+", "smiles": "O=C(OCC#CCSc1c(SCC#C)cnc2ccccc12)\\C=C\\c3ccccc3"}, {"compound_id": 3446506, "pref_name": "LIMONENE OXIDE", "inchikey": "CCEFMUBVSUDRLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3", "smiles": "CC(=C)C1CCC2(C)OC2C1"}, {"compound_id": 3257380, "pref_name": "2-(4-BROMOPHENYL)-2-METHYLPROPANOIC ACID", "inchikey": "AKVOQXBQLXOEEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13)", "smiles": "CC(C)(C(O)=O)c1ccc(Br)cc1"}, {"compound_id": 3256037, "pref_name": "4-QUINOLINECARBOXYLIC ACID, 3-HYDROXY-2-METHYL-", "inchikey": "RVGATDHHYVSTQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15)", "smiles": "Cc1c(O)c(C(=O)O)c2ccccc2n1"}, {"compound_id": 3453946, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-PROPYLBENZOYL)BENZOHYDRAZIDE", "inchikey": "ZESHJUIZOWZVPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O2/c1-5-8-15-11-13-16(14-12-15)19(25)23-24(21(2,3)4)20(26)17-9-6-7-10-18(17)22/h6-7,9-14H,5,8H2,1-4H3,(H,23,25)", "smiles": "CCCc1ccc(cc1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C"}, {"compound_id": 3455463, "pref_name": "N-(4-ETHYLPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "DBXADQSNQHLGAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N2O3/c1-4-11-5-7-12(8-6-11)21(3)13(22)9-23-15-10(2)14(20-24-15)16(17,18)19/h5-8H,4,9H2,1-3H3", "smiles": "CCc1ccc(cc1)N(C)C(=O)COc2onc(c2C)C(F)(F)F"}, {"compound_id": 3256012, "pref_name": "TRISODIUM 5-[[4-[[[4-[[4-[(4,8-DISULPHONATO-2-NAPHTHYL)AZO]-3-METHYLPHENYL]AZO]-2-METHOXY-5-METHYLPHENYL]AMINO]CARBONYL]PHENYLAZO]SALICYLATE", "inchikey": "UMUSRKHIHCYNHH-NVYDTNCMSA-N", "inchi": "InChI=1S/C39H31N7O11S2/c1-21-15-25(11-13-31(21)45-44-27-18-29-28(37(19-27)59(54,55)56)5-4-6-36(29)58(51,52)53)43-46-32-20-35(57-3)33(16-22(32)2)40-38(48)23-7-9-24(10-8-23)41-42-26-12-14-34(47)30(17-26)39(49)50/h4-20,26H,1-3H3,(H,40,48)(H,49,50)(H,51,52,53)(H,54,55,56)/b42-41+,45-44?,46-43?", "smiles": "[Na+].[Na+].[Na+].COc1cc(N=Nc2ccc(N=Nc3cc4c(cccc4[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)c(C)c2)c(C)cc1NC(=O)c5ccc(NN=C6C=CC(=O)C(=C6)C([O-])=O)cc5"}, {"compound_id": 3433450, "pref_name": "(Z)-3-BENZYL-5-(4-(TRIFLUOROMETHYL)BENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "SQBCEJDBXGENEU-BOPFTXTBSA-N", "inchi": "InChI=1S/C19H13F3O2/c20-19(21,22)16-8-6-14(7-9-16)11-17-12-15(18(23)24-17)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2/b17-11-", "smiles": "FC(F)(F)c1ccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)cc1"}, {"compound_id": 3250091, "pref_name": "PHOSPHORANE, DIBROMOTRIPHENYL-", "inchikey": "OCXGTPDKNBIOTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Br2P/c19-21(20,16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "BrP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3195172, "pref_name": "3,6,9,12,15-PENTAAZAHEPTADECANE-1,17-DIAMINE", "inchikey": "AQGNVWRYTKPRMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H33N7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h15-19H,1-14H2", "smiles": "NCCNCCNCCNCCNCCNCCN"}, {"compound_id": 3194935, "pref_name": "C.I. PIGMENT RED 31", "inchikey": "GLZGTQYOWXFUNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H23N5O6/c1-42-27-15-14-20(30(38)32-21-9-3-2-4-10-21)17-26(27)34-35-28-24-13-6-5-8-19(24)16-25(29(28)37)31(39)33-22-11-7-12-23(18-22)36(40)41/h2-18,34H,1H3,(H,32,38)(H,33,39)/b35-28-", "smiles": "COc1c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)Nc2cc(ccc2)[N+](=O)[O-])cc(cc1)C(=O)Nc1ccccc1"}, {"compound_id": 3222542, "pref_name": "TRIBROMOSTYRENE", "inchikey": "JVPKLOPETWVKQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Br3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H", "smiles": "BrC(Br)=C(Br)C1=CC=CC=C1"}, {"compound_id": 3440525, "pref_name": "CLODINAFOP", "inchikey": "YUIKUTLBPMDDNQ-MRVPVSSYSA-N", "inchi": "InChI=1S/C14H11ClFNO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)O"}, {"compound_id": 3196222, "pref_name": "OCTANOIC ACID HYDRAZIDE", "inchikey": "VMUZVGRNTPFTKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2O/c1-2-3-4-5-6-7-8(11)10-9/h2-7,9H2,1H3,(H,10,11)", "smiles": "CCCCCCCC(=O)NN"}, {"compound_id": 3449314, "pref_name": "N1-(4-CHLORO-2-METHYLPHENYL)-N2-ISOPROPYLPHTHALAMIDE", "inchikey": "WQBQRNDJESIQNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O2/c1-11(2)20-17(22)14-6-4-5-7-15(14)18(23)21-16-9-8-13(19)10-12(16)3/h4-11H,1-3H3,(H,20,22)(H,21,23)", "smiles": "CC(C)NC(=O)c1ccccc1C(=O)Nc2ccc(Cl)cc2C"}, {"compound_id": 3212918, "pref_name": "3-(PERFLUORODODECYL)-2-HYDROXYPROPYL DIHYDROGEN PHOSPHATE", "inchikey": "CTRZOOKWLBIDKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8F25O5P/c16-4(17,1-3(41)2-45-46(42,43)44)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)40/h3,41H,1-2H2,(H2,42,43,44)", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)CO[P](O)(O)=O"}, {"compound_id": 3446111, "pref_name": "4-BENZOYL-1-(4-CARBAMOYL-PHENYL)-5-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID AMIDE", "inchikey": "UNPICQCBYRRPQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N4O3/c25-23(30)17-11-13-18(14-12-17)28-21(15-7-3-1-4-8-15)19(20(27-28)24(26)31)22(29)16-9-5-2-6-10-16/h1-14H,(H2,25,30)(H2,26,31)", "smiles": "NC(=O)c1ccc(cc1)n2nc(C(=O)N)c(C(=O)c3ccccc3)c2c4ccccc4"}, {"compound_id": 2319864, "pref_name": "ROLUPERIDONE HYDROCHLORIDE", "inchikey": "NZKANSJXJCILHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN2O2.ClH.2H2O/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27;;;/h1-8,16H,9-15H2;1H;2*1H2", "smiles": "Cl.O.O.O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1"}, {"compound_id": 3248351, "pref_name": "5-ETHYL-4-METHYLTHIAZOLE", "inchikey": "XPQULTFBJPGINB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9NS/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3", "smiles": "N1=CSC(=C1C)CC"}, {"compound_id": 3449839, "pref_name": "(S)-1-(4-HEXYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "IJHKXIQURRCWKO-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H28N2O/c1-3-4-5-7-10-18-13-15-20(16-14-18)23-21(24)22-17(2)19-11-8-6-9-12-19/h6,8-9,11-17H,3-5,7,10H2,1-2H3,(H2,22,23,24)/t17-/m0/s1", "smiles": "CCCCCCc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1"}, {"compound_id": 3435579, "pref_name": "N-(4-ETHOXYBENZOYL)-N'-[5-(2'-NITROPHENYL)-2-FUROYL]HYDRAZINE", "inchikey": "FEAWHEOQFLAVBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O6/c1-2-28-14-9-7-13(8-10-14)19(24)21-22-20(25)18-12-11-17(29-18)15-5-3-4-6-16(15)23(26)27/h3-12H,2H2,1H3,(H,21,24)(H,22,25)", "smiles": "CCOc1ccc(cc1)C(=O)NNC(=O)c2oc(cc2)c3ccccc3[N+](=O)[O-]"}, {"compound_id": 2323637, "pref_name": "TRICAPRILIN", "inchikey": "VLPFTAMPNXLGLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3", "smiles": "CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC"}, {"compound_id": 3447469, "pref_name": "1-METHYLTHIO-2-NITRO-1-[{(4-ETHYL)TETRAHYDRO-3-FURYL}METHYLAMINO]ETHYLENE", "inchikey": "QHEYTIZEWKNEBW-BJMVGYQFSA-N", "inchi": "InChI=1S/C10H19N3O3/c1-3-8-6-16-7-9(8)4-12-10(11-2)5-13(14)15/h5,8-9,11-12H,3-4,6-7H2,1-2H3/b10-5+", "smiles": "CCC1COCC1CN\\C(=C\\[N+](=O)[O-])\\NC"}, {"compound_id": 3214493, "pref_name": "2-HYDROXY-1,4-BIS(PHENYLAMINO)ANTHRAQUINONE", "inchikey": "LIOMCOAUQFHZKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18N2O3/c29-21-15-20(27-16-9-3-1-4-10-16)22-23(24(21)28-17-11-5-2-6-12-17)26(31)19-14-8-7-13-18(19)25(22)30/h1-15,27-29H", "smiles": "Oc1c(Nc2ccccc2)c2c(c(Nc3ccccc3)c1)C(=O)c1ccccc1C2=O"}, {"compound_id": 3440707, "pref_name": "4-(4-CHLORO-5-(3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOL-5-YL)THIOPHEN-2-YL)PHENOL", "inchikey": "ZLBZXLYFQPTAOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl2FN3OS/c1-25-19(23-18(24-25)16-12(20)3-2-4-14(16)22)17-13(21)9-15(27-17)10-5-7-11(26)8-6-10/h2-9,26H,1H3", "smiles": "Cn1nc(nc1c2sc(cc2Cl)c3ccc(O)cc3)c4c(F)cccc4Cl"}, {"compound_id": 3202983, "pref_name": "1-BROMO-4-(1,1,2,2-TETRAFLUOROETHOXY)BENZENE", "inchikey": "VKJYIOCMIHTAET-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5BrF4O/c9-5-1-3-6(4-2-5)14-8(12,13)7(10)11/h1-4,7H", "smiles": "FC(F)C(F)(F)OC1=CC=C(Br)C=C1"}, {"compound_id": 3240450, "pref_name": "N-GLYCYL-3-PHENYL-DL-ALANINE", "inchikey": "JBCLFWXMTIKCCB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)", "smiles": "O=C(O)C(N=C(O)CN)CC=1C=CC=CC1"}, {"compound_id": 3222868, "pref_name": "2,3,3-TRIMETHYLHEXANE", "inchikey": "DJYSEQMMCZAKGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20/c1-6-7-9(4,5)8(2)3/h8H,6-7H2,1-5H3", "smiles": "CCCC(C)(C)C(C)C"}, {"compound_id": 3219024, "pref_name": "2-METHYLBUTYL CINNAMATE", "inchikey": "SEGJDCGIQJESDC-MDZDMXLPSA-N", "inchi": "InChI=1/C14H18O2/c1-3-12(2)11-16-14(15)10-9-13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3", "smiles": "O=C(OCC(C)CC)C=CC=1C=CC=CC1"}, {"compound_id": 3253989, "pref_name": "3-PHENYLBUTYL ISOBUTYRATE", "inchikey": "KHLORCDQQNVRAB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O2/c1-11(2)14(15)16-10-9-12(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3", "smiles": "O=C(OCCC(C=1C=CC=CC1)C)C(C)C"}, {"compound_id": 3221045, "pref_name": "1-HEPTENE, 2,4,4,6,6-PENTAMETHYL-", "inchikey": "NSSBKMKRTGHAAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24/c1-10(2)8-12(6,7)9-11(3,4)5/h1,8-9H2,2-7H3", "smiles": "CC(=C)CC(C)(C)CC(C)(C)C"}, {"compound_id": 3253082, "pref_name": "1-[[3-(3-HYDROXYPROPOXY)PHENYL]METHYL]PIPERIDIN-2-OL", "inchikey": "JOBXIACVHWADOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO3/c17-9-4-10-19-14-6-3-5-13(11-14)12-16-8-2-1-7-15(16)18/h3,5-6,11,15,17-18H,1-2,4,7-10,12H2", "smiles": "C1CCN(Cc2cccc(c2)OCCCO)C(C1)O"}, {"compound_id": 3229863, "pref_name": "ETHANOL, 2-[2-[2-(ACETYLOXY)ETHOXY]ETHOXY]-", "inchikey": "HZIJXNRGQFAGJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O5/c1-8(10)13-7-6-12-5-4-11-3-2-9/h9H,2-7H2,1H3", "smiles": "CC(=O)OCCOCCOCCO"}, {"compound_id": 3237729, "pref_name": "C15-SAS", "inchikey": "PSHQOLNJGLLTDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32O3S/c1-3-5-7-8-9-10-11-12-14-15(13-6-4-2)19(16,17)18/h15H,3-14H2,1-2H3,(H,16,17,18)", "smiles": "O=S(O)(=O)C(CCCCCCCCCC)CCCC"}, {"compound_id": 3248273, "pref_name": "IRINDALONE", "inchikey": "GHAMYXPEZSUOCU-XZOQPEGZSA-N", "inchi": "InChI=1S/C24H29FN4O/c25-19-7-5-18(6-8-19)22-17-23(21-4-2-1-3-20(21)22)28-14-11-27(12-15-28)13-16-29-10-9-26-24(29)30/h1-8,22-23H,9-17H2,(H,26,30)/t22-,23+/m0/s1", "smiles": "Fc1ccc(cc1)[C@@H]2C[C@@H](N3CCN(CC3)CCN4CCNC4=O)c5ccccc25"}, {"compound_id": 2322418, "pref_name": "MIVAVOTINIB CITRATE", "inchikey": "ZVPYVZMKBQYKQG-ZVWHLABXSA-N", "inchi": "InChI=1S/C17H21FN6O.C6H8O7/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,12+;/m0./s1", "smiles": "Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3255277, "pref_name": "1,3,4-THIADIAZOLE-2(3H)-THIONE", "inchikey": "JLAMDELLBBZOOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2N2S2/c5-2-4-3-1-6-2/h1H,(H,4,5)", "smiles": "S=c1[nH]ncs1"}, {"compound_id": 3196181, "pref_name": "PRAMIVERINE", "inchikey": "SBEOBYJLAQKTQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N/c1-17(2)22-20-13-15-21(16-14-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3", "smiles": "CC(C)NC1CCC(CC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3212866, "pref_name": "4-OXO-4-[[4-[(2-PYRIDYLAMINO)SULPHONYL]PHENYL]AMINO]ISOCROTONIC ACID", "inchikey": "PZDUWVNSUTYFQA-HJWRWDBZSA-N", "inchi": "InChI=1/C15H13N3O5S/c19-14(8-9-15(20)21)17-11-4-6-12(7-5-11)24(22,23)18-13-3-1-2-10-16-13/h1-10H,(H,16,18)(H,17,19)(H,20,21)", "smiles": "O=C(O)C=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=C2"}, {"compound_id": 3238999, "pref_name": "SALINOMYCIN SODIUM SALT HYDRATE", "inchikey": "KQXDHUJYNAXLNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)", "smiles": "CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)O.[Na]"}, {"compound_id": 3213975, "pref_name": "DIBUTYL ETHANEDIOATE", "inchikey": "JKRZOJADNVOXPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCOC(=O)C(=O)OCCCC"}, {"compound_id": 3215714, "pref_name": "OCTADECANAMIDE, N-(2-HYDROXYPROPYL)-", "inchikey": "QCTVGFNUKWXQNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h20,23H,3-19H2,1-2H3,(H,22,24)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCC(C)O"}, {"compound_id": 3433061, "pref_name": "N-(4-(1-OXA-2-AZASPIRO[4.5]DEC-2-EN-3-YL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "YGGKDKGWROEHKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F2N3O3/c23-16-5-4-6-17(24)19(16)20(28)26-21(29)25-15-9-7-14(8-10-15)18-13-22(30-27-18)11-2-1-3-12-22/h4-10H,1-3,11-13H2,(H2,25,26,28,29)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)C3=NOC4(CCCCC4)C3"}, {"compound_id": 3201556, "pref_name": "AMMONIUM SODIUM 8-[(4-AMINO-3-METHOXYPHENYL)AZO]-6-ETHOXY-5-[(2-HYDROXY-6-SULPHONATONAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "INBALHVLESCXMV-UHFFFAOYSA-M", "inchi": "InChI=1/C29H25N5O9S2.H3N.Na/c1-3-43-27-15-24(32-31-17-5-10-23(30)26(13-17)42-2)22-14-19(45(39,40)41)7-9-21(22)29(27)34-33-28-20-8-6-18(44(36,37)38)12-16(20)4-11-25(28)35;;/h4-15,35H,3,30H2,1-2H3,(H,36,37,38)(H,39,40,41);1H3;/q;;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C2C(N=NC3=C(OCC)C=C(N=NC4=CC=C(N)C(OC)=C4)C5=CC(=CC=C35)S(=O)(=O)[O-])=C(O)C=CC2=C1.[NH4+]"}, {"compound_id": 3205415, "pref_name": "METHYL 3-(2,6,6-TRIMETHYLCYCLOHEXEN-1-YL)ACRYLATE", "inchikey": "RJLVIISLNKAFCY-BQYQJAHWSA-N", "inchi": "InChI=1/C13H20O2/c1-10-6-5-9-13(2,3)11(10)7-8-12(14)15-4/h7-8H,5-6,9H2,1-4H3", "smiles": "O=C(OC)C=CC1=C(C)CCCC1(C)C"}, {"compound_id": 3220899, "pref_name": "DOTRIACONTYL METHACRYLATE", "inchikey": "SHQYAJAWSIGGSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H70O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-36(37)35(2)3/h2,4-34H2,1,3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3447151, "pref_name": "RS-TRANS-4-CHLORO-N-(5-CHLORO-2-METHOXYBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "OTOWIRSOJUWUOV-VMPITWQZSA-N", "inchi": "InChI=1S/C17H23Cl2NO2/c1-12(2)10-20(17(21)8-5-13(3)18)11-14-9-15(19)6-7-16(14)22-4/h5-9,12-13H,10-11H2,1-4H3/b8-5+", "smiles": "COc1ccc(Cl)cc1CN(CC(C)C)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3218861, "pref_name": "TETRAHYDROPHTHALIC ANHYDRIDE", "inchikey": "KMOUUZVZFBCRAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2", "smiles": "O=C1OC(=O)C2CC=CCC12"}, {"compound_id": 3228613, "pref_name": "12-HYDROXYDODECYL METHACRYLATE", "inchikey": "AEZJNQZYZFLLIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O3/c1-15(2)16(18)19-14-12-10-8-6-4-3-5-7-9-11-13-17/h17H,1,3-14H2,2H3", "smiles": "CC(=C)C(=O)OCCCCCCCCCCCCO"}, {"compound_id": 3232338, "pref_name": "ETHANONE, 2-CHLORO-1-(4-HYDROXYPHENYL)-", "inchikey": "PPPIAEPDQPCIIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2", "smiles": "Oc1ccc(cc1)C(=O)CCl"}, {"compound_id": 3208121, "pref_name": "THENYL MERCAPTAN", "inchikey": "GCZQHDFWKVMZOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2", "smiles": "SCc1cccs1"}, {"compound_id": 2319205, "pref_name": "REMOXIPRIDE HYDROCHLORIDE", "inchikey": "SPFVHFBNXPARTR-IDMXKUIJSA-N", "inchi": "InChI=1S/C16H23BrN2O3.ClH.H2O/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3;;/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20);1H;1H2/t11-;;/m0../s1", "smiles": "CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl.O"}, {"compound_id": 3244703, "pref_name": "TETRACHLOROCYCLOPROPENE", "inchikey": "BLZOHTXDDOAASQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl4/c4-1-2(5)3(1,6)7", "smiles": "ClC1=C(Cl)C1(Cl)Cl"}, {"compound_id": 3256873, "pref_name": "2,6-DIMETHYL-1,3-DIOXAN-4-OL", "inchikey": "XOXZKNZCICKTLL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O3/c1-4-3-6(7)9-5(2)8-4/h4-7H,3H2,1-2H3", "smiles": "OC1OC(OC(C)C1)C"}, {"compound_id": 3193721, "pref_name": "TETRACHLOROTETRAFLUOROPROPANE", "inchikey": "LVULLLDMOZXHRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl4F4/c4-1(5,2(6,8)9)3(7,10)11", "smiles": "FC(F)(Cl)C(Cl)(Cl)C(F)(F)Cl"}, {"compound_id": 3251514, "pref_name": "C15 ALCOHOL, PREDOMINATELY LINEAR 18 EO", "inchikey": "WJVWZVFOHOTGLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H104O19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-53-18-20-55-22-24-57-26-28-59-30-32-61-34-36-63-38-40-65-42-44-67-46-48-69-50-51-70-49-47-68-45-43-66-41-39-64-37-35-62-33-31-60-29-27-58-25-23-56-21-19-54-17-15-52/h52H,2-51H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3431836, "pref_name": "3-(2-HYDROXYETHYL)-2,2-BIS(HYDROXYMETHYL)PENTANE-1,5-DIOL", "inchikey": "SBDIPIUGTYTDCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O5/c10-3-1-8(2-4-11)9(5-12,6-13)7-14/h8,10-14H,1-7H2", "smiles": "OCCC(CCO)C(CO)(CO)CO"}, {"compound_id": 3200794, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONO-3,6,9,12,15,18-HEXAOXAOCTACOS-1-YL ESTER", "inchikey": "LNXMOXFFLALVDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H48O10/c1-2-3-4-5-6-7-8-9-12-30-13-14-31-15-16-32-17-18-33-19-20-34-21-22-35-23-24-36-26(29)11-10-25(27)28/h10-11H,2-9,12-24H2,1H3,(H,27,28)/b11-10+", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOC(=O)/C=C/C(=O)O"}, {"compound_id": 3441499, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-M-TOLYL-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "HWRPTUURQMDDEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN4O3/c1-11-6-5-7-12(8-11)16-22-21-14(26-16)10-25-13-9-20-23(18(2,3)4)17(24)15(13)19/h5-9H,10H2,1-4H3", "smiles": "Cc1cccc(c1)c2oc(COC3=C(Cl)C(=O)N(N=C3)C(C)(C)C)nn2"}, {"compound_id": 3457029, "pref_name": "3-(2-HYDROXYPHENYL)-N-(6-METHOXYBENZO[D]THIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WGMBFAUKZUEMQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O3S/c1-25-10-6-7-12-16(8-10)26-18(19-12)20-17(24)14-9-13(21-22-14)11-4-2-3-5-15(11)23/h2-9,23H,1H3,(H,21,22)(H,19,20,24)", "smiles": "COc1ccc2nc(NC(=O)c3cc(n[nH]3)c4ccccc4O)sc2c1"}, {"compound_id": 3254840, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 10 EO", "inchikey": "ZOJLTISVIPWDSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H84O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-46-21-23-48-25-27-50-29-31-52-33-35-54-37-38-55-36-34-53-32-30-51-28-26-49-24-22-47-20-18-42(45)56-40-41(44)39-43/h41,43-44H,2-40H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3225598, "pref_name": "1-ETHOXYBUTANE", "inchikey": "PZHIWRCQKBBTOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3", "smiles": "CCCCOCC"}, {"compound_id": 3194413, "pref_name": "TRIMETHYLTIN HYDROXIDE", "inchikey": "OJZNYUDKNVNEMV-UHFFFAOYSA-M", "inchi": "InChI=1S/3CH3.H2O.Sn/h3*1H3;1H2;/q;;;;+1/p-1", "smiles": "C[Sn](C)(C)O"}, {"compound_id": 2127200, "pref_name": "LICARBAZEPINE", "inchikey": "BMPDWHIDQYTSHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)", "smiles": "NC(=O)N1c2ccccc2CC(O)c2ccccc21"}, {"compound_id": 3199433, "pref_name": "N-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]-3-PHENYL-L-ALANINE", "inchikey": "SJVFAHZPLIXNDH-QFIPXVFZSA-N", "inchi": "InChI=1/C24H21NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)", "smiles": "O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC=4C=CC=CC4"}, {"compound_id": 3240744, "pref_name": "2-BROMO-9,11\u00df-DICHLORO-6\u00df-FLUORO-17,21-DIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "CAPJXOFUERKRLV-NHWDUKQOSA-N", "inchi": "InChI=1/C26H30BrCl2FO6/c1-12-6-15-16-7-19(30)17-8-20(33)18(27)9-23(17,4)25(16,29)21(28)10-24(15,5)26(12,36-14(3)32)22(34)11-35-13(2)31/h8-9,12,15-16,19,21H,6-7,10-11H2,1-5H3", "smiles": "C[C@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@@]1(OC(=O)C)C(=O)COC(=O)C)Br"}, {"compound_id": 3247703, "pref_name": "3,8-DIIMINO-2,4,7,9-TETRAAZADECANEDIAMIDINE DISULPHATE", "inchikey": "ITDIOCKDLUQLRN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16N10.2H2O4S/c7-3(8)15-5(11)13-1-2-14-6(12)16-4(9)10;2*1-5(2,3)4/h1-2H2,(H6,7,8,11,13,15)(H6,9,10,12,14,16);2*(H2,1,2,3,4)", "smiles": "O=S(=O)(O)O.O=S(=O)(O)O.N=C(N)NC(=N)NCCNC(=N)NC(=N)N"}, {"compound_id": 3245045, "pref_name": "1,1,2,2,3,3,4,4-OCTAFLUORO-N-(2-HYDROXYETHYL)-N-METHYLBUTANE-1-SULPHONAMIDE", "inchikey": "HVRZEMISTDPHLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9F8NO3S/c1-16(2-3-17)20(18,19)7(14,15)6(12,13)5(10,11)4(8)9/h4,17H,2-3H2,1H3", "smiles": "C(O)CN([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)C"}, {"compound_id": 3240561, "pref_name": "OXAZIDIONE", "inchikey": "YYRYCTNXXHOENE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H19NO3/c22-18-16-8-4-5-9-17(16)19(23)20(18,15-6-2-1-3-7-15)14-21-10-12-24-13-11-21/h1-9H,10-14H2", "smiles": "O=C1C=2C=CC=CC2C(=O)C1(C=3C=CC=CC3)CN4CCOCC4"}, {"compound_id": 3206526, "pref_name": "BENZENAMINE, 2,6-DIETHYL-N-METHYLENE-", "inchikey": "ZMBSRNHDTFKMLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N/c1-4-9-7-6-8-10(5-2)11(9)12-3/h6-8H,3-5H2,1-2H3", "smiles": "CCc1cccc(CC)c1N=C"}, {"compound_id": 3452835, "pref_name": "ETHYL(2S)-2-({[1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}AMINO)PROPANOATE", "inchikey": "FPLHQHBLRFDGIL-JTQLQIEISA-N", "inchi": "InChI=1S/C18H19F3N2O4/c1-4-23-9-13(16(25)22-10(3)17(26)27-5-2)15(24)12-7-6-11(8-14(12)23)18(19,20)21/h6-10H,4-5H2,1-3H3,(H,22,25)/t10-/m0/s1", "smiles": "CCOC(=O)[C@H](C)NC(=O)C1=CN(CC)c2cc(ccc2C1=O)C(F)(F)F"}, {"compound_id": 3246898, "pref_name": "DECAHYDRO-6-ISOPROPYL-2-NAPHTHOL", "inchikey": "JBMLIVNFPGPRCB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h9-14H,3-8H2,1-2H3", "smiles": "OC1CCC2CC(CCC2C1)C(C)C"}, {"compound_id": 3249658, "pref_name": "M-(1-METHYLBUTYL)PHENYL METHYLCARBAMATE", "inchikey": "LHTOXQCYXYXXEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-4-6-10(2)11-7-5-8-12(9-11)16-13(15)14-3/h5,7-10H,4,6H2,1-3H3,(H,14,15)", "smiles": "CCCC(C)c1cccc(OC(=O)NC)c1"}, {"compound_id": 3210195, "pref_name": "N-(2,4-DIMETHOXYPHENYL)-3-OXO-2-[[2-(3-PHENYL-1,2,4-OXADIAZOL-5-YL)PHENYL]AZO]BUTYRAMIDE", "inchikey": "VJLXPIHJIADFRF-UHFFFAOYSA-N", "inchi": "InChI=1/C26H23N5O5/c1-16(32)23(25(33)27-21-14-13-18(34-2)15-22(21)35-3)30-29-20-12-8-7-11-19(20)26-28-24(31-36-26)17-9-5-4-6-10-17/h4-15,23H,1-3H3,(H,27,33)", "smiles": "O=C(NC1=CC=C(OC)C=C1OC)C(N=NC=2C=CC=CC2C3=NC(=NO3)C=4C=CC=CC4)C(=O)C"}, {"compound_id": 3435277, "pref_name": "3-((4-CHLOROPHENYL)DISULFANYL)-5-PHENYL-1H-1,2,4-TRIAZOLE", "inchikey": "JFCSFSWWFYDTJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClN3S2/c15-11-6-8-12(9-7-11)19-20-14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)", "smiles": "Clc1ccc(SSc2n[nH]c(n2)c3ccccc3)cc1"}, {"compound_id": 3218341, "pref_name": "ACETIC ACID, PHENOXY-, METHYL ESTER", "inchikey": "BZCKRPHEZOHHBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3", "smiles": "COC(=O)COc1ccccc1"}, {"compound_id": 3214859, "pref_name": "5-(1,3-DIMETHYL-1-BUTENYL)DIHYDROFURAN-2(3H)-ONE", "inchikey": "FXCKJKMSFIQXFM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-7(2)6-8(3)9-4-5-10(11)12-9/h6-7,9H,4-5H2,1-3H3", "smiles": "O=C1OC(C(=CC(C)C)C)CC1"}, {"compound_id": 3459480, "pref_name": "4-CHLORO-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "PGMCAQXJGRLJTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3O3S2/c15-10-3-1-9(2-4-10)13(19)18-14(22)17-11-5-7-12(8-6-11)23(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19,22)", "smiles": "NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1"}, {"compound_id": 3230273, "pref_name": "(E)-5-METHYL-1-(2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL)HEX-1-EN-3-ONE", "inchikey": "QLDFUXZWCMSFEO-CMDGGOBGSA-N", "inchi": "InChI=1/C16H26O/c1-12(2)11-14(17)8-9-15-13(3)7-6-10-16(15,4)5/h7-9,12,15H,6,10-11H2,1-5H3", "smiles": "CC(C)CC(=O)C=CC1C(=CCCC1(C)C)C"}, {"compound_id": 3436318, "pref_name": "6-METHYL-4-[2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL]-2-OXO-N-(PYRIDIN-2-YL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "XCOZLOCLLYUCKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N7O2S/c1-13-17(19(29)25-16-10-6-7-11-22-16)18(26-20(30)24-13)15-12-23-21(31-2)28(15)27-14-8-4-3-5-9-14/h3-12,18,27H,1-2H3,(H,22,25,29)(H2,24,26,30)", "smiles": "CSc1ncc(C2NC(=O)NC(=C2C(=O)Nc3ccccn3)C)n1Nc4ccccc4"}, {"compound_id": 3427717, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1-BENZYL-3-BUTYL-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "CLIGTAMVAYBTCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N7O/c1-2-3-13-25-30-34(19-20-9-5-4-6-10-20)27(35)33(25)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26-28-31-32-29-26/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(Cc2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3201436, "pref_name": "OXIRANE, ((1-NAPHTHALENYLOXY)METHYL)-, (S)-", "inchikey": "QYYCPWLLBSSFBW-NSHDSACASA-N", "inchi": "InChI=1S/C13H12O2/c1-2-6-12-10(4-1)5-3-7-13(12)15-9-11-8-14-11/h1-7,11H,8-9H2/t11-/m0/s1", "smiles": "C(Oc1cccc2ccccc12)[C@@H]1CO1"}, {"compound_id": 3239466, "pref_name": "BIFENAZATE", "inchikey": "VHLKTXFWDRXILV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)", "smiles": "CC(C)OC(=O)NNc1cc(ccc1OC)c2ccccc2"}, {"compound_id": 3198080, "pref_name": "SODIUM 3-AMINO-4-(METHYLOCTADECYLAMINO)BENZENESULPHONATE", "inchikey": "HVGTUZKFPRMYSV-UHFFFAOYSA-M", "inchi": "InChI=1/C25H46N2O3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(2)25-20-19-23(22-24(25)26)31(28,29)30;/h19-20,22H,3-18,21,26H2,1-2H3,(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(C(N)=C1)N(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3448244, "pref_name": "5-METHYL-2-(PHENYLPROPIOLYL)-3(2H)-ISOXAZOLONE", "inchikey": "PJAJHFJKVRCACN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO3/c1-10-9-13(16)14(17-10)12(15)8-7-11-5-3-2-4-6-11/h2-6,9H,1H3", "smiles": "CC1=CC(=O)N(O1)C(=O)C#Cc2ccccc2"}, {"compound_id": 3441422, "pref_name": "1-ETHOXY-3-PENTOXYBENZENE", "inchikey": "LSVJWRXFLXJKHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-3-5-6-10-15-13-9-7-8-12(11-13)14-4-2/h7-9,11H,3-6,10H2,1-2H3", "smiles": "CCCCCOc1cccc(OCC)c1"}, {"compound_id": 3434864, "pref_name": "ALLYL HEXANOATE", "inchikey": "RCSBILYQLVXLJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3", "smiles": "CCCCCC(=O)OCC=C"}, {"compound_id": 3229725, "pref_name": "1-[(4-AMINOPHENYL)AMINO]PROPAN-2-OL", "inchikey": "XYAQUYKPDDPZHG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2O/c1-7(12)6-11-9-4-2-8(10)3-5-9/h2-5,7,11-12H,6,10H2,1H3", "smiles": "OC(C)CNC1=CC=C(N)C=C1"}, {"compound_id": 3221080, "pref_name": "SINAPINIC ACID-O-GLUCURONIDE ISOMER", "inchikey": "YAIVMBWMHPRYKU-VKAIBYOUSA-N", "inchi": "InChI=1S/C17H20O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17-14(22)12(20)13(21)15(28-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+/t12-,13-,14+,15-,17+/m0/s1", "smiles": "COc1cc(/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)cc(c1O)OC"}, {"compound_id": 3456171, "pref_name": "1-METHYL-N-(5-FLUOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "ODQDYLCTFICSHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F4N4O/c1-19-5-7(9(18-19)11(13,14)15)10(20)17-8-3-2-6(12)4-16-8/h2-5H,1H3,(H,16,17,20)", "smiles": "Cn1cc(C(=O)Nc2ccc(F)cn2)c(n1)C(F)(F)F"}, {"compound_id": 3193458, "pref_name": "DOCOSANOIC ACID, HEXADECYL ESTER", "inchikey": "UEDYHQHDUXDFGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H76O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC"}, {"compound_id": 3448491, "pref_name": "(E)-(4-CHLOROPHENYL)(2-((4-(TRIFLUOROMETHYL)PHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "CTBSQHVZSMEJMH-SZXQPVLSSA-N", "inchi": "InChI=1S/C22H17ClF3NO2/c1-28-27-21(15-6-10-18(23)11-7-15)20-5-3-2-4-16(20)14-29-19-12-8-17(9-13-19)22(24,25)26/h2-13H,14H2,1H3/b27-21+", "smiles": "CO\\N=C(/c1ccc(Cl)cc1)\\c2ccccc2COc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3211562, "pref_name": "TRISODIUM 5-[[4-[[4-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-1-NAPHTHYL]AZO]-6-SULPHONATO-1-NAPHTHYL]AZO]SALICYLATE", "inchikey": "PTELSJWAVIWPMR-UHFFFAOYSA-K", "inchi": "InChI=1/C37H25N7O10S2.3Na/c38-20-5-8-23-19(15-20)16-34(56(52,53)54)35(36(23)46)44-43-30-11-10-29(24-3-1-2-4-25(24)30)41-42-32-13-12-31(26-9-7-22(18-27(26)32)55(49,50)51)40-39-21-6-14-33(45)28(17-21)37(47)48;;;/h1-18,45-46H,38H2,(H,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(N=NC3=CC=C(N=NC=4C(O)=C5C=CC(N)=CC5=CC4S(=O)(=O)[O-])C=6C=CC=CC36)C=7C=C(C=CC27)S(=O)(=O)[O-])=CC=C1O"}, {"compound_id": 3254783, "pref_name": "1,2,3-PROPANETRIYL TRIS[(E)-9-OCTADECENOATE]", "inchikey": "PHYFQTYBJUILEZ-WUOFIQDXSA-N", "inchi": "InChI=1/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3212237, "pref_name": "4-(ISOPROPYL)CYCLOHEXYL PROPIONATE", "inchikey": "FFEOEKMMMQFWBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-4-12(13)14-11-7-5-10(6-8-11)9(2)3/h9-11H,4-8H2,1-3H3", "smiles": "CCC(=O)OC1CCC(CC1)C(C)C"}, {"compound_id": 3456128, "pref_name": "(E)-3-(4-HYDROXYPHENYL)-1-(5-PROPYLPYRAZIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "TWWXJHDCUAAWEL-RMKNXTFCSA-N", "inchi": "InChI=1S/C16H16N2O2/c1-2-3-13-10-18-15(11-17-13)16(20)9-6-12-4-7-14(19)8-5-12/h4-11,19H,2-3H2,1H3/b9-6+", "smiles": "CCCc1cnc(cn1)C(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3213443, "pref_name": "9,10-DIDEHYDRO-6-METHYLERGOLINE-8\u00df-CARBOXAMIDE", "inchikey": "GENAHGKEFJLNJB-QMTHXVAHSA-N", "inchi": "InChI=1/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)", "smiles": "O=C(N)C1C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1"}, {"compound_id": 3458226, "pref_name": "N-CYCLOHEXYL-1-(2,4-DICHLOROPHENYL)-4-(METHOXYMETHYL)-5-(1,3,3-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL)-1H-PYRAZOLE-3-CARBOXAMIDE", "inchikey": "BYNMFBSZECDGSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H37Cl2N3O2/c1-27(2)17-12-13-28(3,15-17)25(27)24-20(16-35-4)23(26(34)31-19-8-6-5-7-9-19)32-33(24)22-11-10-18(29)14-21(22)30/h10-11,14,17,19,25H,5-9,12-13,15-16H2,1-4H3,(H,31,34)", "smiles": "COCc1c(nn(c1C2C3(C)CCC(C3)C2(C)C)c4ccc(Cl)cc4Cl)C(=O)NC5CCCCC5"}, {"compound_id": 2124176, "pref_name": "HYDROCHLOROTHIAZIDE", "inchikey": "JZUFKLXOESDKRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O"}, {"compound_id": 3430304, "pref_name": "6-TERT-BUTYL-2-(4-(METHYLSULFONYL)PHENYL)-N-(THIOPHEN-2-YLMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "ADAAPCVTXUOYLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O2S2/c1-20(2,3)17-12-18(21-13-15-6-5-11-26-15)23-19(22-17)14-7-9-16(10-8-14)27(4,24)25/h5-12H,13H2,1-4H3,(H,21,22,23)", "smiles": "CC(C)(C)c1cc(NCc2cccs2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3201935, "pref_name": "4-[(2,3-EPOXYPROPOXY)METHYL]-2-ETHYL-2-METHYL-1,3-DIOXOLANE", "inchikey": "ZHYIHFOUPHFJDM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O4/c1-3-10(2)13-7-9(14-10)5-11-4-8-6-12-8/h8-9H,3-7H2,1-2H3", "smiles": "O(CC1OC1)CC2OC(OC2)(C)CC"}, {"compound_id": 3216412, "pref_name": "10-(DIPHENYLMETHYLENE)ANTHRACEN-9(10H)-ONE", "inchikey": "SPOJSTUMWGMCFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18O/c28-27-23-17-9-7-15-21(23)26(22-16-8-10-18-24(22)27)25(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-18H", "smiles": "O=C1c2ccccc2C(=C(c2ccccc2)c2ccccc2)c2c1cccc2"}, {"compound_id": 3436527, "pref_name": "2-AMINO-3-(BENZYLHYDRYLIDENEHYDRAZONOMETHYL)-CHROMEN-4-ONE", "inchikey": "WUHCBYWIIPOIQM-MFKUBSTISA-N", "inchi": "InChI=1S/C23H17N3O2/c24-23-19(22(27)18-13-7-8-14-20(18)28-23)15-25-26-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15H,24H2/b25-15+", "smiles": "NC1=C(\\C=N\\N=C(c2ccccc2)c3ccccc3)C(=O)c4ccccc4O1"}, {"compound_id": 3235400, "pref_name": "2-METHYLPROPANOIC ACID", "inchikey": "KQNPFQTWMSNSAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)", "smiles": "CC(C)C(O)=O"}, {"compound_id": 3436226, "pref_name": "(Z)-2-IMINO-5-(4-METHYLBENZYLIDENE)THIAZOLIDIN-4-ONE", "inchikey": "VMIJJMVEQOFALP-TWGQIWQCSA-N", "inchi": "InChI=1S/C11H10N2OS/c1-7-2-4-8(5-3-7)6-9-10(14)13-11(12)15-9/h2-6H,1H3,(H2,12,13,14)/b9-6-", "smiles": "Cc1ccc(\\C=C\\2/SC(=N)NC2=O)cc1"}, {"compound_id": 3431064, "pref_name": "4-(6-(METHYL(PYRIDIN-3-YLMETHYL)AMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE", "inchikey": "PCQZVFNAPYYOPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N6/c1-25(14-16-3-2-10-22-12-16)20-9-8-19-23-13-18(26(19)24-20)17-6-4-15(11-21)5-7-17/h2-10,12-13H,14H2,1H3", "smiles": "CN(Cc1cccnc1)c2ccc3ncc(c4ccc(cc4)C#N)n3n2"}, {"compound_id": 3460695, "pref_name": "4-{4-[2-(4-(2-CHLOROQUINOXALIN-3-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}-N-METHYLTHIAZOL-2-AMINE", "inchikey": "PYZNVDCSEXQKBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25ClN6S/c1-26-24-29-21(16-32-24)18-8-6-17(7-9-18)10-11-30-12-14-31(15-13-30)23-22(25)27-19-4-2-3-5-20(19)28-23/h2-9,16H,10-15H2,1H3,(H,26,29)", "smiles": "CNc1nc(cs1)c2ccc(CCN3CCN(CC3)c4nc5ccccc5nc4Cl)cc2"}, {"compound_id": 3437180, "pref_name": "(2R,3R,4S,5R)-2-(6-((S)-2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "FSKMJUWPFLDDRS-BPAMBQHCSA-N", "inchi": "InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13+,15+,16+,19+/m0/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@H]4CCc5ccccc45)ncnc23"}, {"compound_id": 3443069, "pref_name": "4-(N-(1,1-DIOXOBENZO[D]ISOTHIAZOL-3-YL)HYDRAZINO)BENZENESULFONAMIDE", "inchikey": "STEFJXDRZKFDIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O4S2/c14-22(18,19)10-7-5-9(6-8-10)15-16-13-11-3-1-2-4-12(11)23(20,21)17-13/h1-8,15H,(H,16,17)(H2,14,18,19)", "smiles": "NS(=O)(=O)c1ccc(NNC2=NS(=O)(=O)c3ccccc23)cc1"}, {"compound_id": 3447765, "pref_name": "ETHYL 4-AMINO-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENECARBAMATE", "inchikey": "ZDFNXRZWVBFFPX-WOJGMQOQSA-N", "inchi": "InChI=1S/C13H12F3N3O2S/c1-2-21-12(20)18-11-19(10(17)7-22-11)9-5-3-4-8(6-9)13(14,15)16/h3-7H,2,17H2,1H3/b18-11+", "smiles": "CCOC(=O)\\N=C/1\\SC=C(N)N1c2cccc(c2)C(F)(F)F"}, {"compound_id": 3427773, "pref_name": "(S)-3-{4-[3,3-BIS-(4-BROMO-PHENYL)-ALLYLOXY]-PHENYL}-2-ETHOXY-PROPIONIC ACID ", "inchikey": "OELGWRAGKMPJIK-VWLOTQADSA-N", "inchi": "InChI=1S/C26H24Br2O4/c1-2-31-25(26(29)30)17-18-3-13-23(14-4-18)32-16-15-24(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-15,25H,2,16-17H2,1H3,(H,29,30)/t25-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OCC=C(c2ccc(Br)cc2)c3ccc(Br)cc3)cc1)C(=O)O"}, {"compound_id": 3444662, "pref_name": "4-CHLORO-N'-{[8-METHYL-2,4-DIOXO-2H-PYRIDO[1,2-A]PYRIMIDIN-3(4H)-YLIDENE]METHYL}BENZOHYDRAZIDE", "inchikey": "OLTCPGIFMKRVQN-UKTHLTGXSA-N", "inchi": "InChI=1S/C17H13ClN4O3/c1-10-6-7-22-14(8-10)20-16(24)13(17(22)25)9-19-21-15(23)11-2-4-12(18)5-3-11/h2-9,19H,1H3,(H,21,23)/b13-9+", "smiles": "CC1=CC2=NC(=O)\\C(=C/NNC(=O)c3ccc(Cl)cc3)\\C(=O)N2C=C1"}, {"compound_id": 3211544, "pref_name": "4-ETHOXY-2-MERCAPTOBENZAMIDE", "inchikey": "RWOSVQWVYSMNOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2S/c1-2-12-6-3-4-7(9(10)11)8(13)5-6/h3-5,13H,2H2,1H3,(H2,10,11)", "smiles": "CCOc1cc(S)c(cc1)C(=O)N"}, {"compound_id": 3262296, "pref_name": "CYCLOSILOXANE COMPOUND (SEVERAL)", "inchikey": "CDNNKGWZSNSADW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H60O10Si10/c1-31(2)21-32(3,4)23-34(7,8)25-36(11,12)27-38(15,16)29-40(19,20)30-39(17,18)28-37(13,14)26-35(9,10)24-33(5,6)22-31/h1-20H3", "smiles": "C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1"}, {"compound_id": 3238439, "pref_name": "(BIS(3-METHYLBUTOXY)METHYL)BENZENE", "inchikey": "TVAMBUYNQKUINU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-14(2)10-12-18-17(19-13-11-15(3)4)16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3", "smiles": "CC(C)CCOC(OCCC(C)C)c1ccccc1"}, {"compound_id": 3235935, "pref_name": "PHENOL, 2,2'-[6-(2,4-DIBUTOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIYL]BIS[5-BUTOXY-", "inchikey": "DRXGKQPTFWTTJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H47N3O6/c1-5-9-19-43-26-13-16-29(32(41)23-26)35-38-36(30-17-14-27(24-33(30)42)44-20-10-6-2)40-37(39-35)31-18-15-28(45-21-11-7-3)25-34(31)46-22-12-8-4/h13-18,23-25,41-42H,5-12,19-22H2,1-4H3", "smiles": "CCCCOc1ccc(c(O)c1)-c1nc(nc(n1)-c1ccc(OCCCC)cc1OCCCC)-c1ccc(OCCCC)cc1O"}, {"compound_id": 3454888, "pref_name": "PROPYL 3-(2,5-DICHLOROPHENYLCARBAMOYL)-5,6-DIMETHYLPYRAZINE-2-CARBOXYLATE", "inchikey": "QSBYQXQNRRDYHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2N3O3/c1-4-7-25-17(24)15-14(20-9(2)10(3)21-15)16(23)22-13-8-11(18)5-6-12(13)19/h5-6,8H,4,7H2,1-3H3,(H,22,23)", "smiles": "CCCOC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2Cl"}, {"compound_id": 3230638, "pref_name": "ZINC BIS(N-ETHYL-N-PHENYLDITHIOCARBAMATE)", "inchikey": "KMNUDJAXRXUZQS-UHFFFAOYSA-L", "inchi": "InChI=1/2C9H11NS2.Zn/c2*1-2-10(9(11)12)8-6-4-3-5-7-8;/h2*3-7H,2H2,1H3,(H,11,12);/q;;+2/p-2", "smiles": "[Zn+2].S=C([S-])N(C=1C=CC=CC1)CC.S=C([S-])N(C=1C=CC=CC1)CC"}, {"compound_id": 3455235, "pref_name": "N-(1-((6-CHLORO-5-ETHOXYPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE ", "inchikey": "AWGPXVMGBCEGFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClN5O3/c1-2-20-9-5-8(6-14-10(9)12)7-16-4-3-13-11(16)15-17(18)19/h5-6H,2-4,7H2,1H3,(H,13,15)", "smiles": "CCOc1cc(CN2CCN/C/2=N\\[N+](=O)[O-])cnc1Cl"}, {"compound_id": 3225891, "pref_name": "1,7-NAPHTHALENEDISULFONIC ACID, 4-(ACETYLAMINO)-5-HYDROXY-", "inchikey": "JLDYJXZCXHXBTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO8S2/c1-6(14)13-9-2-3-11(23(19,20)21)8-4-7(22(16,17)18)5-10(15)12(8)9/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)", "smiles": "CC(=O)Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3447350, "pref_name": "METHYL-(1S,2R,3R,5R,6S,7S,8R,11R,15S,17R,18R,1'S,5'R,7'S,9'R,11'S)-3,7,17-TRIHYDROXY-6,9'-DIMETHYL-15-[(2-METHYL-1-OXO-2-BUTENYL)OXY]-12-OXOSPIRO[[4,9,14]TRIOXAPENTACYCLO[9.3.3.1(1,8).0(2,4).0(11,15)]OCTADECANE-5,8'[4,6,10]TRIOXATETRACYCLO[5.3.2.0(1,5).0(9,11)]LDODEC-2'-ENE]-3-CARBOXYLATE", "inchikey": "BBOXRUKLCVVKEU-QWCBBTOWSA-N", "inchi": "InChI=1S/C32H38O14/c1-6-13(2)21(35)43-16-10-15(33)28-11-41-18-19(28)29(16,12-42-23(28)36)22-26(3,20(18)34)32(46-31(22,38)24(37)39-5)17-9-14-27(32,4)45-30(14)7-8-40-25(30)44-17/h6-8,14-20,22,25,33-34,38H,9-12H2,1-5H3/b13-6+/t14-,15-,16+,17-,18+,19+,20-,22+,25+,26-,27-,28-,29+,30+,31-,32+/m1/s1", "smiles": "COC(=O)[C@]1(O)O[C@@]2([C@H]3C[C@@H]4[C@@]2(C)O[C@@]45C=CO[C@H]5O3)[C@]6(C)[C@H](O)[C@H]7OC[C@]89[C@H](O)C[C@H](OC(=O)\\C(=C\\C)\\C)[C@@](COC8=O)([C@@H]79)[C@@H]16"}, {"compound_id": 3238295, "pref_name": "DAU 6215", "inchikey": "RWXRJSRJIITQAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O2/c1-19-11-6-7-12(19)9-10(8-11)17-15(21)20-14-5-3-2-4-13(14)18-16(20)22/h2-5,10-12H,6-9H2,1H3,(H,17,21)(H,18,22)", "smiles": "[H+].[Cl-].CN1C2CCC1CC(C2)NC(=O)N3C(=O)Nc4ccccc34"}, {"compound_id": 3441949, "pref_name": "N'-TERT-BUTYL-N-(4-CHLOROPHENOXYTHIO)-N'-(3,5-DIMETHYLBENZOYL)-2,7-DIMETHYL-2,3-DIHYDROBENZOFURAN-6-CARBOHYDRAZIDE", "inchikey": "QGBIACSATQSWOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33ClN2O4S/c1-18-14-19(2)16-23(15-18)28(34)32(30(5,6)7)33(38-37-25-11-9-24(31)10-12-25)29(35)26-13-8-22-17-20(3)36-27(22)21(26)4/h8-16,20H,17H2,1-7H3", "smiles": "CC1Cc2ccc(C(=O)N(SOc3ccc(Cl)cc3)N(C(=O)c4cc(C)cc(C)c4)C(C)(C)C)c(C)c2O1"}, {"compound_id": 3262194, "pref_name": "BENZAMIDE, 4-METHYL-3-NITRO-", "inchikey": "YEUGEQUFPMJGCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3,(H2,9,11)", "smiles": "Cc1c(cc(cc1)C(=O)N)[N+](=O)[O-]"}, {"compound_id": 3227950, "pref_name": "N,N''-DIOCTYLDIETHYLENETRIAMINE", "inchikey": "OXWFFWJKUNMMSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H45N3/c1-3-5-7-9-11-13-15-21-17-19-23-20-18-22-16-14-12-10-8-6-4-2/h21-23H,3-20H2,1-2H3", "smiles": "CCCCCCCCNCCNCCNCCCCCCCC"}, {"compound_id": 3433038, "pref_name": "(E)-3,7-DIMETHYLOCTA-2,6-DIENYL 1-TERT-BUTYL-3-METHYL-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "SVWVMWIAKBOMCH-RVDMUPIBSA-N", "inchi": "InChI=1S/C19H30N2O2/c1-14(2)9-8-10-15(3)11-12-23-18(22)17-13-16(4)20-21(17)19(5,6)7/h9,11,13H,8,10,12H2,1-7H3/b15-11+", "smiles": "CC(=CCC\\C(=C\\COC(=O)c1cc(C)nn1C(C)(C)C)\\C)C"}, {"compound_id": 3246514, "pref_name": "MALACHITE GREEN", "inchikey": "FDZZZRQASAIRJF-UHFFFAOYSA-M", "inchi": "InChI=1/C23H25N2.ClH/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3"}, {"compound_id": 3217862, "pref_name": "1-BROMO-3,5-DIFLUOROBENZENE", "inchikey": "JHLKSIOJYMGSMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrF2/c7-4-1-5(8)3-6(9)2-4/h1-3H", "smiles": "Fc1cc(F)cc(Br)c1"}, {"compound_id": 3434705, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-(QUINOLIN-2-YLMETHYLAMINO)ACRYLATE", "inchikey": "ZNCMRNVUIMXTAE-FBMGVBCBSA-N", "inchi": "InChI=1S/C19H21N3O3S/c1-3-24-10-11-25-19(23)16(12-20)18(26-2)21-13-15-9-8-14-6-4-5-7-17(14)22-15/h4-9,21H,3,10-11,13H2,1-2H3/b18-16+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc2ccccc2n1)\\SC)\\C#N"}, {"compound_id": 2127021, "pref_name": "INGAVIRIN", "inchikey": "KZIMLUFVKJLCCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O3/c14-9(2-1-3-10(15)16)12-5-4-8-6-11-7-13-8/h6-7H,1-5H2,(H,11,13)(H,12,14)(H,15,16)", "smiles": "O=C(O)CCCC(=O)NCCc1c[nH]cn1"}, {"compound_id": 3453418, "pref_name": "3-(4-CHLOROPHENYL)-N-ISOBUTYLACRYLAMIDE", "inchikey": "SDNIIFPDZBUGBD-VMPITWQZSA-N", "inchi": "InChI=1S/C13H16ClNO/c1-10(2)9-15-13(16)8-5-11-3-6-12(14)7-4-11/h3-8,10H,9H2,1-2H3,(H,15,16)/b8-5+", "smiles": "CC(C)CNC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3230491, "pref_name": "L-TAURINE", "inchikey": "XOAAWQZATWQOTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)", "smiles": "NCCS(O)(=O)=O"}, {"compound_id": 3429822, "pref_name": "3-METHYL-5,8-DIOXO-5,8-DIHYDRONAPHTHALEN-1-YL ACETATE", "inchikey": "ZSQWAAHEKUTDPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O4/c1-7-5-9-10(15)3-4-11(16)13(9)12(6-7)17-8(2)14/h3-6H,1-2H3", "smiles": "CC(=O)Oc1cc(C)cc2C(=O)C=CC(=O)c12"}, {"compound_id": 3234623, "pref_name": "METHYL N2-(N-ACETYLGLYCYL)-L-LYSINATE, MONOACETATE", "inchikey": "PXLNTOQUBJMICC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21N3O4/c1-8(15)14-7-10(16)13-6-4-3-5-9(12)11(17)18-2/h9H,3-7,12H2,1-2H3,(H,13,16)(H,14,15)", "smiles": "O=C(NCC(=O)NCCCCC(N)C(=O)OC)C"}, {"compound_id": 3457275, "pref_name": "HELIOTRINE N-OXIDE", "inchikey": "QSTHEUSPIBEICI-MCAMCBDESA-N", "inchi": "InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1", "smiles": "CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12"}, {"compound_id": 3447238, "pref_name": "FOLIOL", "inchikey": "SZPJIRVHWFKRLW-HKQJUHHRSA-N", "inchi": "InChI=1S/C19H30O4/c1-11-8-18-9-12(11)3-4-13(18)17(2)6-5-15(21)19(23,10-20)14(17)7-16(18)22/h12-16,20-23H,1,3-10H2,2H3/t12-,13+,14+,15-,16+,17+,18+,19+/m1/s1", "smiles": "C[C@@]12CC[C@@H](O)[C@](O)(CO)[C@H]1C[C@H](O)[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4"}, {"compound_id": 3232640, "pref_name": "2,2,2-TRICHLORO-1,1-DIMETHYLETHYL CHLOROFORMATE", "inchikey": "GMELMFSDPDSXOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6Cl4O2/c1-4(2,5(7,8)9)11-3(6)10/h1-2H3", "smiles": "CC(C)(OC(=O)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3240083, "pref_name": "PHOSPHORIC ACID, DIETHYL P-(METHYLSULFONYL)PHENYL ESTER", "inchikey": "KUBUBYBFFRVFHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17O6PS/c1-4-15-18(12,16-5-2)17-10-6-8-11(9-7-10)19(3,13)14/h6-9H,4-5H2,1-3H3", "smiles": "CCOP(=O)(OCC)Oc1ccc(cc1)S(C)(=O)=O"}, {"compound_id": 3193037, "pref_name": "2-CHLORO-1,4-PHENYLENE DIACETATE", "inchikey": "BJNWFLGHFAIHAX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9ClO4/c1-6(12)14-8-3-4-10(9(11)5-8)15-7(2)13/h3-5H,1-2H3", "smiles": "O=C(OC1=CC=C(OC(=O)C)C(Cl)=C1)C"}, {"compound_id": 3434901, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "CFAPPHZVCMYNSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F4IN2O4S/c1-19(2,10-32(3,30)31)27-18(29)16-12(5-4-6-14(16)25)17(28)26-15-9-11(20(22,23)24)7-8-13(15)21/h4-9H,10H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "CC(C)(CS(=O)(=O)C)NC(=O)c1c(I)cccc1C(=O)Nc2cc(ccc2F)C(F)(F)F"}, {"compound_id": 3224562, "pref_name": "(5Z,8Z,11Z,14Z,17Z)-EICOSAPENTAENOIC ACID", "inchikey": "JAZBEHYOTPTENJ-JLNKQSITSA-N", "inchi": "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-", "smiles": "C(C=C/C/C=CCC=C/C/C=CCC)/C=CCCCC(O)=O"}, {"compound_id": 3254252, "pref_name": "POTASSIUM TAURATE", "inchikey": "IMYBWPUHVYRSJG-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H7NO3S.K/c3-1-2-7(4,5)6;/h1-3H2,(H,4,5,6);/q;+1/p-1", "smiles": "[K+].NCCS([O-])(=O)=O"}, {"compound_id": 2127954, "pref_name": "PYRANTEL PAMOATE", "inchikey": "AQXXZDYPVDOQEE-MXDQRGINSA-N", "inchi": "InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5+", "smiles": "CN1CCCN=C1/C=C/c1cccs1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O"}, {"compound_id": 3460249, "pref_name": "ETHYL 4-(1-(2,4-DICHLOROBENZYL)-4,6-DIMETHOXY-1H-INDOL-3-YL)-2-HYDROXY-4-OXOBUT-2-ENOATE", "inchikey": "NUWAHHVDPYPXQB-JMIUGGIZSA-N", "inchi": "InChI=1S/C23H21Cl2NO6/c1-4-32-23(29)20(28)10-19(27)16-12-26(11-13-5-6-14(24)7-17(13)25)18-8-15(30-2)9-21(31-3)22(16)18/h5-10,12,28H,4,11H2,1-3H3/b20-10-", "smiles": "CCOC(=O)\\C(=C\\C(=O)c1cn(Cc2ccc(Cl)cc2Cl)c3cc(OC)cc(OC)c13)\\O"}, {"compound_id": 2123745, "pref_name": "DORAVIRINE", "inchikey": "ZIAOVIPSKUPPQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)", "smiles": "Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O"}, {"compound_id": 3234360, "pref_name": "CARBON-14", "inchikey": "VNWKTOKETHGBQD-NJFSPNSNSA-N", "inchi": "InChI=1S/CH4/h1H4/i1+2", "smiles": "[14CH4]"}, {"compound_id": 3433341, "pref_name": "6-CL-4-PR-D-DIBOA", "inchikey": "HMODJBIEYMVWPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO3/c1-2-5-16-13-9-6-8(12)3-4-10(9)15-7-11(13)14/h3-4,6H,2,5,7H2,1H3", "smiles": "CCCON1C(=O)COc2ccc(Cl)cc12"}, {"compound_id": 3196266, "pref_name": "DIHYDRODAZEIN", "inchikey": "JHYXBPPMXZIHKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2", "smiles": "c1cc(ccc1C1COc2cc(ccc2C1=O)O)O"}, {"compound_id": 3448255, "pref_name": "METHYL 8-[1-(3,4-DICHLOROPHENYL)-2-(1,2,4-TRIAZOL-1-YL)ETHOXY]OCTANATE", "inchikey": "JOGHNYZWQRSEFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25Cl2N3O3/c1-26-19(25)7-5-3-2-4-6-10-27-18(12-24-14-22-13-23-24)15-8-9-16(20)17(21)11-15/h8-9,11,13-14,18H,2-7,10,12H2,1H3", "smiles": "COC(=O)CCCCCCCOC(Cn1cncn1)c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3258426, "pref_name": "2-METHYL-4H,3,1-BENZOXAZIN-4-ONE", "inchikey": "WMQSKECCMQRJRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3", "smiles": "Cc1nc2c(cccc2)c(=O)o1"}, {"compound_id": 2128362, "pref_name": "TARANABANT", "inchikey": "QLYKJCMUNUWAGO-GAJHUEQPSA-N", "inchi": "InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1", "smiles": "C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1"}, {"compound_id": 3196380, "pref_name": "ORIENTIN", "inchikey": "PLAPMLGJVGLZOV-VPRICQMDSA-N", "inchi": "InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1", "smiles": "O=C1C=C(/Oc2c1c(O)cc(O)c2C3OC(CO)C(O)C(O)C3O)c4ccc(O)c(O)c4"}, {"compound_id": 3255402, "pref_name": "2,4,6,8,10-PENTAMETHYLCYCLOPENTASILOXANE", "inchikey": "HGPDWMTUQRNTQT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H20O5Si5/c1-11-6-12(2)8-14(4)10-15(5)9-13(3)7-11/h11-15H,1-5H3", "smiles": "O1[SiH](O[SiH](O[SiH](O[SiH](O[SiH]1C)C)C)C)C"}, {"compound_id": 3241427, "pref_name": "1-PROPENE, 2-CHLORO-", "inchikey": "PNLQPWWBHXMFCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3", "smiles": "CC(=C)Cl"}, {"compound_id": 3237922, "pref_name": "BENZENESULFONIC ACID, (TETRAPROPENYL)-, COMPD. WITH 2-PROPANAMINE (1:1)", "inchikey": "JBCCCOSVJUQMLC-JDDFQAHYSA-N", "inchi": "InChI=1S/C18H22O3S/c1-5-9-14-13-15(10-6-2)17(12-8-4)18(22(19,20)21)16(14)11-7-3/h5-13H,1-4H3,(H,19,20,21)/b9-5+,10-6?,11-7+,12-8?", "smiles": "C/C=C/c1cc(C=CC)c(C=CC)c(c1C=CC)[S](O)(=O)=O.CC(C)N"}, {"compound_id": 3234684, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 10 EO", "inchikey": "HNUQMTZUNUBOLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H78O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-40-21-23-42-25-27-44-29-31-46-33-35-48-37-38-49-36-34-47-32-30-45-28-26-43-24-22-41-20-18-39/h39H,2-38H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3222316, "pref_name": "2-ALLYLOXYMETHYL-2-ETHYLPROPANEDIOL", "inchikey": "LZDXRPVSAKWYDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O3/c1-3-5-12-8-9(4-2,6-10)7-11/h3,10-11H,1,4-8H2,2H3", "smiles": "CCC(CO)(CO)COCC=C"}, {"compound_id": 3428363, "pref_name": "(E)-METHYL 4'-((2-BUTYL-5-((3-BUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BIPHENYL-2-CARBOXYLATE ", "inchikey": "QWDAOLJZTCHRAW-NLRVBDNBSA-N", "inchi": "InChI=1S/C30H34N4O4/c1-4-6-12-27-31-19-23(18-26-28(35)32-30(37)33(26)17-7-5-2)34(27)20-21-13-15-22(16-14-21)24-10-8-9-11-25(24)29(36)38-3/h8-11,13-16,18-19H,4-7,12,17,20H2,1-3H3,(H,32,35,37)/b26-18+", "smiles": "CCCCN1C(=O)NC(=O)/C/1=C\\c2cnc(CCCC)n2Cc3ccc(cc3)c4ccccc4C(=O)OC"}, {"compound_id": 3223738, "pref_name": "DISULFIDE, BIS(2,3-DIMETHYLPHENYL)", "inchikey": "XTGZALWKSBATBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-7-5-9-15(13(11)3)17-18-16-10-6-8-12(2)14(16)4/h5-10H,1-4H3", "smiles": "Cc1cccc(SSc2c(C)c(C)ccc2)c1C"}, {"compound_id": 3236791, "pref_name": "2,5-DIBUTOXY-4-(PYRROLIDINYL)BENZENEDIAZONIUM TETRACHLOROZINCATE (2:1)", "inchikey": "FWWYRDXGRQWBGG-UHFFFAOYSA-J", "inchi": "InChI=1/2C18H28N3O2.4ClH.Zn/c2*1-3-5-11-22-17-14-16(21-9-7-8-10-21)18(13-15(17)20-19)23-12-6-4-2;;;;;/h2*13-14H,3-12H2,1-2H3;4*1H;/q2*+1;;;;;+2/p-4/r2C18H28N3O2.Cl4Zn/c2*1-3-5-11-22-17-14-16(21-9-7-8-10-21)18(13-15(17)20-19)23-12-6-4-2;1-5(2,3)4/h2*13-14H,3-12H2,1-2H3;/q2*+1;-2", "smiles": "N#[N+]C=1C=C(OCCCC)C(=CC1OCCCC)N2CCCC2.N#[N+]C=1C=C(OCCCC)C(=CC1OCCCC)N2CCCC2.Cl[Zn-2](Cl)(Cl)Cl"}, {"compound_id": 3197866, "pref_name": "3-[(5,8-DICHLORO-1-HYDROXY-2-NAPHTHYL)AZO]-4-HYDROXYBENZENESULPHONAMIDE", "inchikey": "YUFGHCYMOGJWDF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11Cl2N3O4S/c17-10-3-4-11(18)15-9(10)2-5-12(16(15)23)20-21-13-7-8(26(19,24)25)1-6-14(13)22/h1-7,22-23H,(H2,19,24,25)", "smiles": "O=S(=O)(N)C1=CC=C(O)C(N=NC=2C=CC=3C(Cl)=CC=C(Cl)C3C2O)=C1"}, {"compound_id": 2124617, "pref_name": "METHARBITAL", "inchikey": "FWJKNZONDWOGMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)", "smiles": "CCC1(CC)C(=O)NC(=O)N(C)C1=O"}, {"compound_id": 3215835, "pref_name": "N-[5-[[4-[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO]-6-PHENOXY-1,3,5-TRIAZIN-2-YL]AMINO]-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]BENZAMIDE", "inchikey": "HODFFUYCJXEUAG-UHFFFAOYSA-N", "inchi": "InChI=1/C44H26N6O6/c51-37-26-16-7-8-17-27(26)38(52)34-28(37)18-9-22-32(34)46-42-48-43(50-44(49-42)56-25-14-5-2-6-15-25)47-33-23-11-20-30-36(33)40(54)29-19-10-21-31(35(29)39(30)53)45-41(55)24-12-3-1-4-13-24/h1-23H,(H,45,55)(H2,46,47,48,49,50)", "smiles": "O=C(NC1=CC=CC=2C(=O)C=3C(=CC=CC3C(=O)C12)NC=4N=C(N=C(N4)NC5=CC=CC=6C(=O)C=7C=CC=CC7C(=O)C56)OC=8C=CC=CC8)C=9C=CC=CC9"}, {"compound_id": 3428757, "pref_name": "DUROQUINONE", "inchikey": "WAMKWBHYPYBEJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3", "smiles": "CC1=C(C)C(=O)C(=C(C)C1=O)C"}, {"compound_id": 3217609, "pref_name": "3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-HENICOSAFLUORODODECYL 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECYL HYDROGEN PHOSPHATE", "inchikey": "BBDDRBGAFBSXRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H9F38O4P/c23-5(24,7(27,28)9(31,32)11(35,36)13(39,40)14(41,42)16(45,46)18(49,50)20(53,54)22(58,59)60)1-3-63-65(61,62)64-4-2-6(25,26)8(29,30)10(33,34)12(37,38)15(43,44)17(47,48)19(51,52)21(55,56)57/h1-4H2,(H,61,62)", "smiles": "FC(C(F)(F)C(F)(F)F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)CCOP(O)(OCCC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)F)F)=O)F)F)F)F)F"}, {"compound_id": 3241666, "pref_name": "PROPIONIC ACID, O-BROMO-PHENYL ESTER", "inchikey": "CQOJLROYGSGCQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c1-2-9(11)12-8-6-4-3-5-7(8)10/h3-6H,2H2,1H3", "smiles": "CCC(=O)Oc1c(Br)cccc1"}, {"compound_id": 3237802, "pref_name": "CHOLINE HYDROXIDE", "inchikey": "KIZQNNOULOCVDM-UHFFFAOYSA-M", "smiles": "[O-H].C[N+](C)(C)CCO"}, {"compound_id": 3239003, "pref_name": "1,19-BIS(OXIRANYL)-8,16-BIS(OXIRANYLMETHOXY)-2,6,10,14,18-PENTAOXANONADECANE-4,12-DIOL", "inchikey": "VEGNIXCUDMQGFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H42O13/c25-17(2-29-7-20(33-14-24-16-37-24)8-31-10-22-12-35-22)1-27-5-19(32-13-23-15-36-23)6-28-3-18(26)4-30-9-21-11-34-21/h17-26H,1-16H2", "smiles": "OC(COCC(OCC1OC1)COCC(O)COCC2OC2)COCC(OCC3OC3)COCC4OC4"}, {"compound_id": 3440601, "pref_name": "(S)-2-(8-METHOXY-3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YLAMINO)ETHYL 2-ACETAMIDO-4-(METHYLTHIO)BUTANOATE", "inchikey": "MXEBJIWQBUJRRB-HNNXBMFYSA-N", "inchi": "InChI=1S/C21H26N2O6S/c1-12-18(20(26)17-14(19(12)25)6-5-7-16(17)28-3)22-9-10-29-21(27)15(8-11-30-4)23-13(2)24/h5-7,15,22H,8-11H2,1-4H3,(H,23,24)/t15-/m0/s1", "smiles": "COc1cccc2C(=O)C(=C(NCCOC(=O)[C@H](CCSC)NC(=O)C)C(=O)c12)C"}, {"compound_id": 3448824, "pref_name": "(2R,3S,3AS,9BR)-2-ETHYL-3-(THIOPHEN-3-YLMETHOXY)-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "FIPMVMZSFLQFQO-BDXSIMOUSA-N", "inchi": "InChI=1S/C18H20O3S/c1-2-15-17(19-9-12-7-8-22-11-12)18-16(21-15)14-6-4-3-5-13(14)10-20-18/h3-8,11,15-18H,2,9-10H2,1H3/t15-,16-,17+,18+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OCc4ccsc4"}, {"compound_id": 3446356, "pref_name": "2-METHYL-3-OXODECANAL", "inchikey": "FCOUALLADDAEGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-4-5-6-7-8-11(13)10(2)9-12/h9-10H,3-8H2,1-2H3", "smiles": "CCCCCCCC(=O)C(C)C=O"}, {"compound_id": 3250555, "pref_name": "3,7-DIMETHYL-6-OCTENYL PHENOXYACETATE", "inchikey": "OCXSQRQMLDBSSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H26O3/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-21-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3", "smiles": "O=C(OCCC(C)CCC=C(C)C)COC=1C=CC=CC1"}, {"compound_id": 3451644, "pref_name": "(R)-3-(4-CHLOROPHENYL)-2-((2S,3S,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)THIAZOLIDIN-4-ONE", "inchikey": "DYUVTKQYBKMRNC-QKGWFMCXSA-N", "inchi": "InChI=1S/C14H16ClNO5S/c15-7-1-3-8(4-2-7)16-10(18)6-22-14(16)13-12(20)11(19)9(5-17)21-13/h1-4,9,11-14,17,19-20H,5-6H2/t9-,11-,12+,13+,14-/m1/s1", "smiles": "OC[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)[C@H]2SCC(=O)N2c3ccc(Cl)cc3"}, {"compound_id": 3453370, "pref_name": "2-(4-DIFLUOROMETHOXYPHENYL)-2-METHYLPROPYL 3-PHENOXYBENZYLETHER", "inchikey": "WYPFXTQJTZVUJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24F2O3/c1-24(2,19-11-13-21(14-12-19)29-23(25)26)17-27-16-18-7-6-10-22(15-18)28-20-8-4-3-5-9-20/h3-15,23H,16-17H2,1-2H3", "smiles": "CC(C)(COCc1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3"}, {"compound_id": 3252418, "pref_name": "PERFLUORO-1-IODO-9-METHYLDECANE", "inchikey": "ZBAGFGHCDOIBDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11F23I/c12-1(9(27,28)29,10(30,31)32)2(13,14)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)11(33,34)35", "smiles": "FC(C(C(C(C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3193416, "pref_name": "(4S-(2ALPHA,4ALPHA,5BETA))-2-ETHYL-2-METHYL-1,3-DIOXOLANE-4,5-BIS(YLMETHYL) DIMETHANESULPHONATE", "inchikey": "LKVNXDNTLJEZSO-IUCAKERBSA-N", "inchi": "InChI=1S/C10H20O8S2/c1-5-10(2)17-8(6-15-19(3,11)12)9(18-10)7-16-20(4,13)14/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1", "smiles": "CCC1(C)O[C@@H](COS(C)(=O)=O)[C@H](COS(C)(=O)=O)O1"}, {"compound_id": 3452210, "pref_name": "(R)-2-[(N-HYDROXYFORMAMIDO)METHYL]-N-[(S)-2-METHYL-1-[4-(PIPERIDINE-1-CARBONYL)OXAZOL-2-YL]PRO-PYL]HEXANAMIDE", "inchikey": "OVVSGDSCMHDJDT-AEFFLSMTSA-N", "inchi": "InChI=1S/C21H34N4O5/c1-4-5-9-16(12-25(29)14-26)19(27)23-18(15(2)3)20-22-17(13-30-20)21(28)24-10-7-6-8-11-24/h13-16,18,29H,4-12H2,1-3H3,(H,23,27)/t16-,18+/m1/s1", "smiles": "CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)c1occ(n1)C(=O)N2CCCCC2"}, {"compound_id": 3216327, "pref_name": "(PERFLUORO-15-METHYLHEXADECYL)ETHYL ACRYLATE", "inchikey": "QOFPQLOFSZXYPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H7F35O2/c1-2-5(58)59-4-3-6(23,24)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)18(46,47)20(50,51)19(48,49)17(44,45)15(40,41)13(36,37)11(32,33)9(28,29)7(25,21(52,53)54)22(55,56)57/h2H,1,3-4H2", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)COC(=O)C=C"}, {"compound_id": 2323720, "pref_name": "ROFLUMILAST", "inchikey": "MNDBXUUTURYVHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)", "smiles": "O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1"}, {"compound_id": 3257183, "pref_name": "3-(1,1-DIMETHYLETHYL)-7,12-DIOXASPIRO(5.6)DODECANE", "inchikey": "OLMWBJRNJLFQDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-13(2,3)12-6-8-14(9-7-12)15-10-4-5-11-16-14/h12H,4-11H2,1-3H3", "smiles": "CC(C)(C)C1CCC2(CC1)OCCCCO2"}, {"compound_id": 3195235, "pref_name": "3,6-PYRIDAZINEDIONE, TETRAHYDRO-1-PHENYL-", "inchikey": "LVGKXNPVUJDONV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,13)", "smiles": "C1CC(=O)N(NC1=O)C2=CC=CC=C2"}, {"compound_id": 3211233, "pref_name": "1-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]-3-PHENOXYPROPAN-2-OL", "inchikey": "QSBWVURHHXWCOR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H23N3O2/c14-6-7-15-8-9-16-10-12(17)11-18-13-4-2-1-3-5-13/h1-5,12,15-17H,6-11,14H2", "smiles": "OC(COC=1C=CC=CC1)CNCCNCCN"}, {"compound_id": 3253797, "pref_name": "4-(P-CHLOROPHENYL)DIHYDROFURAN-2(3H)-ONE", "inchikey": "FJIIHITUMSUKIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9ClO2/c11-9-3-1-7(2-4-9)8-5-10(12)13-6-8/h1-4,8H,5-6H2", "smiles": "O=C1OCC(C2=CC=C(Cl)C=C2)C1"}, {"compound_id": 3258199, "pref_name": "2,4-DI-TERT-BUTYL-6-ETHYLPHENOL", "inchikey": "BNCIXFRSNPPDBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)10-13(14(11)17)16(5,6)7/h9-10,17H,8H2,1-7H3", "smiles": "CCc1cc(cc(c1O)C(C)(C)C)C(C)(C)C"}, {"compound_id": 2126883, "pref_name": "GRAZOPREVIR", "inchikey": "RXSARIJMSJWJLZ-CIAYNJNFSA-N", "inchi": "InChI=1S/C38H50N6O9S.H2O/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27;/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47);1H2/t21-,22-,24-,29+,30-,31-,38-;/m1./s1", "smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.O"}, {"compound_id": 3230310, "pref_name": "DISODIUM 4-AMINO-5-HYDROXY-6-[[2-METHYL-5-[(PHENYLAMINO)SULPHONYL]PHENYL]AZO]-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "HQLUHSRIXMXAEY-UHFFFAOYSA-L", "inchi": "InChI=1/C29H23N7O11S3.2Na/c1-16-7-12-21(48(40,41)35-19-5-3-2-4-6-19)15-22(16)32-34-28-24(50(45,46)47)14-17-13-23(49(42,43)44)27(26(30)25(17)29(28)37)33-31-18-8-10-20(11-9-18)36(38)39;;/h2-15,35,37H,30H2,1H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-][N+](=O)c1ccc(cc1)N=Nc2c(N)c5c(cc2S([O-])(=O)=O)cc(c(N=Nc3cc(ccc3C)S(=O)(=O)Nc4ccccc4)c5O)S([O-])(=O)=O"}, {"compound_id": 3225128, "pref_name": "2,2'-(3-(BUTYLTHIO)PROPYLIDENE)BIS(4-(TERT-BUTYL)-O-CRESOL)", "inchikey": "RUDLILYTSYUHAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H44O2S/c1-10-11-13-32-14-12-23(24-17-21(28(4,5)6)15-19(2)26(24)30)25-18-22(29(7,8)9)16-20(3)27(25)31/h15-18,23,30-31H,10-14H2,1-9H3", "smiles": "CCCCSCCC(C1=C(O)C(C)=CC(=C1)C(C)(C)C)C1=C(O)C(C)=CC(=C1)C(C)(C)C"}, {"compound_id": 3255601, "pref_name": "2-BENZOTRIAZOL-2-YL-4,6-DI-TERT-BUTYLPHENOL", "inchikey": "LHPPDQUVECZQSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O/c1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23/h7-12,24H,1-6H3", "smiles": "CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)-n1nc2ccccc2n1"}, {"compound_id": 3248792, "pref_name": "1-(2-CHLOROPHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "KPQOXMCRYWDRSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClNO2/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(12)14/h1-6H", "smiles": "Clc1c(cccc1)N1C(=O)C=CC1=O"}, {"compound_id": 3218985, "pref_name": "SODIUM (4,6-DIMETHOXYPYRIMIDIN-2-YL)CARBAMOYL-[[3-(2,2,2-TRIFLUOROETHOXY)-2-PYRIDYL]SULFONYL]AZANIDE", "inchikey": "MVGZWOZIRLNFJT-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23,24,25)/p-1", "smiles": "COc1cc(nc(n1)NC(=O)N=S(=O)(c1c(cccn1)OCC(F)(F)F)[O-])OC"}, {"compound_id": 3246268, "pref_name": "1-DEOXY-1-NITRO-D-MANNITOL", "inchikey": "HOFCJTOUEGMYBT-KVTDHHQDSA-N", "inchi": "InChI=1/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[N+](=O)[O-]"}, {"compound_id": 3439971, "pref_name": "8-BROMO-3-(2-METHOXYPHENYL)-6-HYDRAZINOBENZOTHIENO[3,2-D][1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE", "inchikey": "QEKJYWIEQOIFQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13BrN6OS/c1-26-12-8-3-2-5-9(12)17-22-23-18-13-10-6-4-7-11(19)14(10)27-15(13)16(21-20)24-25(17)18/h2-8H,20H2,1H3,(H,21,24)", "smiles": "COc1ccccc1c2nnc3c4c5cccc(Br)c5sc4c(NN)nn23"}, {"compound_id": 3218375, "pref_name": "2-THIOPHENECARBONYL CHLORIDE", "inchikey": "QIQITDHWZYEEPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3ClOS/c6-5(7)4-2-1-3-8-4/h1-3H", "smiles": "ClC(=O)c1cccs1"}, {"compound_id": 3195726, "pref_name": "PENTABAMATE", "inchikey": "XAIVVICFVUFHEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)", "smiles": "CC(OC(N)=O)C(C)C(C)OC(N)=O"}, {"compound_id": 3250569, "pref_name": "(2,2-BIS(HEXYLOXY)ETHYL)BENZENE", "inchikey": "LAWXVKVDOJTUAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O2/c1-3-5-7-12-16-21-20(22-17-13-8-6-4-2)18-19-14-10-9-11-15-19/h9-11,14-15,20H,3-8,12-13,16-18H2,1-2H3", "smiles": "CCCCCCOC(Cc1ccccc1)OCCCCCC"}, {"compound_id": 3445577, "pref_name": "(3,4-DICHLOROPHENYL)(MORPHOLINO)METHANETHIONE", "inchikey": "UGCXYBULZQHULY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11Cl2NOS/c12-9-2-1-8(7-10(9)13)11(16)14-3-5-15-6-4-14/h1-2,7H,3-6H2", "smiles": "Clc1ccc(cc1Cl)C(=S)N2CCOCC2"}, {"compound_id": 2320414, "pref_name": "BUFEXAMAC", "inchikey": "MXJWRABVEGLYDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)", "smiles": "CCCCOc1ccc(CC(=O)NO)cc1"}, {"compound_id": 3452172, "pref_name": "2-AMINO-4-(4-FLUORO-PHENYL)-6-[4-(2-OXO-2HCHROMEN-4-YLAMINO)-PHENYL]-NICOTINONITRILE", "inchikey": "RYJRZDGSFYKUSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H17FN4O2/c28-18-9-5-16(6-10-18)21-13-23(32-27(30)22(21)15-29)17-7-11-19(12-8-17)31-24-14-26(33)34-25-4-2-1-3-20(24)25/h1-14,31H,(H2,30,32)", "smiles": "Nc1nc(cc(c2ccc(F)cc2)c1C#N)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3229390, "pref_name": "ISOXAZOLE", "inchikey": "CTAPFRYPJLPFDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H", "smiles": "o1cccn1"}, {"compound_id": 3230400, "pref_name": "4-MEO-PCP", "inchikey": "MUZGGFNYVLGUFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO/c1-20-17-10-8-16(9-11-17)18(12-4-2-5-13-18)19-14-6-3-7-15-19/h8-11H,2-7,12-15H2,1H3", "smiles": "COC1=CC=C(C=C1)C2(CCCCC2)N3CCCCC3"}, {"compound_id": 3436334, "pref_name": "6-(BENZYLAMINO)-2-(((1S,4AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)METHYL)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "ZXUPCAJAHOSTAR-YICVGXHUSA-N", "inchi": "InChI=1S/C39H42N2O2/c1-25(2)27-14-17-32-28(22-27)15-19-34-38(3,20-9-21-39(32,34)4)24-41-36(42)30-13-8-12-29-33(18-16-31(35(29)30)37(41)43)40-23-26-10-6-5-7-11-26/h5-8,10-14,16-18,22,25,34,40H,9,15,19-21,23-24H2,1-4H3/t34?,38-,39-/m1/s1", "smiles": "CC(C)c1ccc2c(CCC3[C@@](C)(CN4C(=O)c5cccc6c(NCc7ccccc7)ccc(C4=O)c56)CCC[C@]23C)c1"}, {"compound_id": 3456104, "pref_name": "(E)-2-(2-(BENZYLOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "TVSHGGOXOBXZNJ-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-18-17(20)16(19-21-2)14-10-6-7-11-15(14)22-12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,18,20)/b19-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1OCc2ccccc2"}, {"compound_id": 3210514, "pref_name": "TRISODIUM PROPANE-1,2,3-TRIYL TRIS[12-(SULPHONATOOXY)OCTADEC-9-ENOATE], STEREOISOMER", "inchikey": "OHUUDLZYGDRPRB-GXCCKLQBSA-N", "inchi": "InChI=1S/C57H104O18S3/c1-4-7-10-31-40-51(73-76(61,62)63)43-34-25-19-13-16-22-28-37-46-55(58)70-49-54(72-57(60)48-39-30-24-18-15-21-27-36-45-53(75-78(67,68)69)42-33-12-9-6-3)50-71-56(59)47-38-29-23-17-14-20-26-35-44-52(74-77(64,65)66)41-32-11-8-5-2/h25-27,34-36,51-54H,4-24,28-33,37-50H2,1-3H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)/b34-25+,35-26+,36-27+", "smiles": "[Na+].[Na+].[Na+].CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CC(CCCCCC)O[S]([O-])(=O)=O)OC(=O)CCCCCCC/C=C/CC(CCCCCC)O[S]([O-])(=O)=O)O[S]([O-])(=O)=O"}, {"compound_id": 3430847, "pref_name": "GINKGOLIDE A", "inchikey": "FPUXKXIZEIDQKW-VKMVSBOZSA-N", "inchi": "InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1", "smiles": "C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O"}, {"compound_id": 3228711, "pref_name": "NORGESTRIENONE", "inchikey": "GVDMJXQHPUYPHP-FYQPLNBISA-N", "inchi": "InChI=1/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,8,10,12,17-18,22H,4-7,9,11H2,2H3", "smiles": "O=C1C=C2C(=C3C=CC4(C)C(CCC4(O)C#C)C3CC2)CC1"}, {"compound_id": 3253494, "pref_name": "METHYL 3-MERCAPTO-D-VALINATE HYDROCHLORIDE", "inchikey": "ITHGGMSDPOKFOA-WCCKRBBISA-N", "inchi": "InChI=1S/C6H13NO2S/c1-6(2,10)4(7)5(8)9-3/h4,10H,7H2,1-3H3/t4-/m1/s1", "smiles": "COC(=O)[C@@H](N)C(C)(C)S"}, {"compound_id": 2130000, "pref_name": "NORGESTIMATE", "inchikey": "KIQQMECNKUGGKA-NMYWJIRASA-N", "inchi": "InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1", "smiles": "C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC"}, {"compound_id": 3444354, "pref_name": "(E)-N-(2-CHLOROBENZYLEDENE)-4-FLUOROBENZENAMINE", "inchikey": "ATANUIRVTSYJNM-CXUHLZMHSA-N", "inchi": "InChI=1S/C13H9ClFN/c14-13-4-2-1-3-10(13)9-16-12-7-5-11(15)6-8-12/h1-9H/b16-9+", "smiles": "Fc1ccc(cc1)\\N=C\\c2ccccc2Cl"}, {"compound_id": 3456028, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-(PIPERIDINE-1-CARBONYL)PYRIDINE-2-SULFONAMIDE", "inchikey": "ZNQZFEOIOIXNLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N6O6S/c1-29-13-11-14(30-2)21-17(20-13)22-18(26)23-31(27,28)15-12(7-6-8-19-15)16(25)24-9-4-3-5-10-24/h6-8,11H,3-5,9-10H2,1-2H3,(H2,20,21,22,23,26)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N3CCCCC3)n1"}, {"compound_id": 3450866, "pref_name": "N-BUTYRYL-N-(4-(4-CYANOPHENOXY)BENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "GKVPWKOMUFYQPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N4O3/c1-4-6-24(30)29(25(31)23-15-20(5-2)27-28(23)3)17-19-9-13-22(14-10-19)32-21-11-7-18(16-26)8-12-21/h7-15H,4-6,17H2,1-3H3", "smiles": "CCCC(=O)N(Cc1ccc(Oc2ccc(cc2)C#N)cc1)C(=O)c3cc(CC)nn3C"}, {"compound_id": 3457783, "pref_name": "2-AMINO-5-(2-(3,5-DIFLUOROPHENYL)-4-OXOQUINAZOLIN-3(4H)-YL)-5-OXOPENTANOIC ACID", "inchikey": "NYPRZCWENGOARE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F2N3O4/c20-11-7-10(8-12(21)9-11)17-23-15-4-2-1-3-13(15)18(26)24(17)16(25)6-5-14(22)19(27)28/h1-4,7-9,14H,5-6,22H2,(H,27,28)", "smiles": "NC(CCC(=O)N1C(=O)c2ccccc2N=C1c3cc(F)cc(F)c3)C(=O)O"}, {"compound_id": 3255867, "pref_name": "CYANOMETHYL DODECYL TRITHIOCARBONATE", "inchikey": "URUIKGRSOJEVQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H27NS3/c1-2-3-4-5-6-7-8-9-10-11-13-18-15(17)19-14-12-16/h2-11,13-14H2,1H3", "smiles": "CCCCCCCCCCCCSC(=S)SCC#N"}, {"compound_id": 3441960, "pref_name": "4-CHLORO-5-(1-(OXIRAN-2-YLMETHYL)-1H-INDOL-3-YL)OXAZOLE", "inchikey": "ZRRJSJVBRDMPHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2O2/c15-14-13(19-8-16-14)11-6-17(5-9-7-18-9)12-4-2-1-3-10(11)12/h1-4,6,8-9H,5,7H2", "smiles": "Clc1ncoc1c2cn(CC3CO3)c4ccccc24"}, {"compound_id": 3438932, "pref_name": "3-BUTYL-1-[3-(MORPHOLIN-4-YL)PROPYL]QUINAZOLINE-2,4(1H,3H)-DIONE HYDROCHLORIDE", "inchikey": "MCSJCESWRQHRIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O3.ClH/c1-2-3-10-22-18(23)16-7-4-5-8-17(16)21(19(22)24)11-6-9-20-12-14-25-15-13-20;/h4-5,7-8H,2-3,6,9-15H2,1H3;1H", "smiles": "Cl.CCCCN1C(=O)N(CCCN2CCOCC2)c3ccccc3C1=O"}, {"compound_id": 3435850, "pref_name": "6-[3-(4-CHLOROPHENOXY)PROPOXYL]BENZO[D][1,3]OXATHIOL-2-ONE", "inchikey": "GGTXRQYUMYZIBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClO4S/c17-11-2-4-12(5-3-11)19-8-1-9-20-13-6-7-15-14(10-13)21-16(18)22-15/h2-7,10H,1,8-9H2", "smiles": "Clc1ccc(OCCCOc2ccc3SC(=O)Oc3c2)cc1"}, {"compound_id": 3220539, "pref_name": "EUGENOL", "inchikey": "RRAFCDWBNXTKKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3", "smiles": "COc1cc(CC=C)ccc1O"}, {"compound_id": 3246455, "pref_name": "TIAMULIN", "inchikey": "UURAUHCOJAIIRQ-QGLSALSOSA-N", "inchi": "InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1", "smiles": "CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C"}, {"compound_id": 3216514, "pref_name": "2-(2-PYRIDYLOXY)ETHYL(DIMETHYL)AMINE", "inchikey": "YULRZMYHLLQZEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O/c1-11(2)7-8-12-9-5-3-4-6-10-9/h3-6H,7-8H2,1-2H3", "smiles": "CN(C)CCOc1ncccc1"}, {"compound_id": 3221556, "pref_name": "2-(4-TERT-BUTYLPHENOXY)CYCLOHEXANOL", "inchikey": "FTIXUILRMBSXNS-UHFFFAOYNA-N", "inchi": "InChI=1S/C16H24O2/c1-16(2,3)12-8-10-13(11-9-12)18-15-7-5-4-6-14(15)17/h8-11,14-15,17H,4-7H2,1-3H3/t14-,15+/m0/s1", "smiles": "CC(C)(C)c1ccc(OC2CCCCC2O)cc1"}, {"compound_id": 3456342, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(3-ETHYLISOXAZOL-5-YL)METHANONE O-METHYL OXIME", "inchikey": "NPPSIBHNGOSOQX-ZNTNEXAZSA-N", "inchi": "InChI=1S/C22H24N2O3/c1-5-18-13-21(27-23-18)22(24-25-4)19-9-7-6-8-17(19)14-26-20-12-15(2)10-11-16(20)3/h6-13H,5,14H2,1-4H3/b24-22+", "smiles": "CCc1cc(on1)\\C(=N\\OC)\\c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3223210, "pref_name": "ALLYL CARBAMATE", "inchikey": "OCAAZRFBJBEVPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO2/c1-2-3-7-4(5)6/h2H,1,3H2,(H2,5,6)", "smiles": "NC(=O)OCC=C"}, {"compound_id": 3451699, "pref_name": "2-(2-MERCAPTOQUINOLIN-3-YL)-3-(4-NITROPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "QOYHXHHEYXKAIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O3S2/c22-16-10-26-18(20(16)12-5-7-13(8-6-12)21(23)24)14-9-11-3-1-2-4-15(11)19-17(14)25/h1-9,18H,10H2,(H,19,25)", "smiles": "[O-][N+](=O)c1ccc(cc1)N2C(SCC2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3451033, "pref_name": "2-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(2-CHLOROPHENYL)-1,3,4-THIADIAZOLE", "inchikey": "OEMANPJRSRINLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN4S2/c17-11-6-2-1-5-10(11)15-20-21-16(23-15)22-9-14-18-12-7-3-4-8-13(12)19-14/h1-8H,9H2,(H,18,19)", "smiles": "Clc1ccccc1c2nnc(SCc3nc4ccccc4[nH]3)s2"}, {"compound_id": 3456124, "pref_name": "(E)-3-(4-HYDROXYPHENYL)-1-(PYRAZIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "HABVTNDLAOQEID-ZZXKWVIFSA-N", "inchi": "InChI=1S/C13H10N2O2/c16-11-4-1-10(2-5-11)3-6-13(17)12-9-14-7-8-15-12/h1-9,16H/b6-3+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2cnccn2)cc1"}, {"compound_id": 3457821, "pref_name": "2-[1-(4-METHYLPHENYL)ETHYLIDENE]-N-(2-CHLOROPHENYL)HYDRAZINE CARBOXAMIDE", "inchikey": "ATCGGAYMWNKSFN-XDHOZWIPSA-N", "inchi": "InChI=1S/C16H16ClN3O/c1-11-7-9-13(10-8-11)12(2)19-20-16(21)18-15-6-4-3-5-14(15)17/h3-10H,1-2H3,(H2,18,20,21)/b19-12+", "smiles": "C\\C(=N/NC(=O)Nc1ccccc1Cl)\\c2ccc(C)cc2"}, {"compound_id": 3441800, "pref_name": "(7R,8R,8'S)-3,3'-DIMETHOXY-7,9'-EPOXYLIGNANE-4,4',9-TRIOL", "inchikey": "MHXCIKYXNYCMHY-SIFCLUCFSA-N", "inchi": "InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15+,20+/m1/s1", "smiles": "COc1cc(C[C@@H]2CO[C@H]([C@H]2CO)c3ccc(O)c(OC)c3)ccc1O"}, {"compound_id": 3444249, "pref_name": "6-(M-TOLYLAMINO)-1,3,5-TRIAZINE-2,4-DIYL BIS(P-TOLYLCARBAMODITHIOATE)", "inchikey": "RYPLFVNQGJNNFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6S4/c1-16-7-11-19(12-8-16)28-25(33)35-23-30-22(27-21-6-4-5-18(3)15-21)31-24(32-23)36-26(34)29-20-13-9-17(2)10-14-20/h4-15H,1-3H3,(H,28,33)(H,29,34)(H,27,30,31,32)", "smiles": "Cc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc4ccc(C)cc4)n2)cc1"}, {"compound_id": 3213994, "pref_name": "C.I. FOOD YELLOW 6", "inchikey": "PPVRMPPLECDING-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)", "smiles": "Nc1ccc(cc1)N=Nc1ccc(cc1)S(O)(=O)=O"}, {"compound_id": 3449245, "pref_name": "4-ACETOXY-6-FLUORO-2,3-DIMETHYLQUINOLINE", "inchikey": "ZVCKYZIIFBISQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12FNO2/c1-7-8(2)15-12-5-4-10(14)6-11(12)13(7)17-9(3)16/h4-6H,1-3H3", "smiles": "CC(=O)Oc1c(C)c(C)nc2ccc(F)cc12"}, {"compound_id": 3201131, "pref_name": "N,N-BIS(3-AMINOPROPYL)-N',N'-DIMETHYLPROPANE-1,3-DIAMINE", "inchikey": "NDYOVCQABQIDNF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H28N4/c1-14(2)8-5-11-15(9-3-6-12)10-4-7-13/h3-13H2,1-2H3", "smiles": "NCCCN(CCCN)CCCN(C)C"}, {"compound_id": 3443248, "pref_name": "5-(6-AMINO-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-9-YL)-4-METHYLPENTAN-1-OL", "inchikey": "BTBKGDUXRGDEDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N5O4/c1-13(6-5-7-27)11-26-17(25-18-20(22)23-12-24-21(18)26)10-14-8-15(28-2)19(30-4)16(9-14)29-3/h8-9,12-13,27H,5-7,10-11H2,1-4H3,(H2,22,23,24)", "smiles": "COc1cc(Cc2nc3c(N)ncnc3n2CC(C)CCCO)cc(OC)c1OC"}, {"compound_id": 3240727, "pref_name": "HEXADEC-15-ENYLSUCCINIC ACID", "inchikey": "YPBBBLDUENISJK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h2,18H,1,3-17H2,(H,21,22)(H,23,24)", "smiles": "O=C(O)CC(C(=O)O)CCCCCCCCCCCCCCC=C"}, {"compound_id": 3202281, "pref_name": "1-NONANOL, 9-BROMO-", "inchikey": "USJDOLXCPFASNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19BrO/c10-8-6-4-2-1-3-5-7-9-11/h11H,1-9H2", "smiles": "OCCCCCCCCCBr"}, {"compound_id": 3206293, "pref_name": "3-HYDROXYPROPANENITRILE", "inchikey": "WSGYTJNNHPZFKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2", "smiles": "OCCC#N"}, {"compound_id": 2320718, "pref_name": "TAK-715", "inchikey": "HEKAIDKUDLCBRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)", "smiles": "CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1"}, {"compound_id": 3447026, "pref_name": "FURILAZOLE", "inchikey": "MCNOFYBITGAAGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3", "smiles": "CC1(C)OC(CN1C(=O)C(Cl)Cl)c2occc2"}, {"compound_id": 3446461, "pref_name": "6-PHENYL-7-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-2-AMINE", "inchikey": "KTQGAHGYXCPEEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4/c20-17-10-9-15-13-16(14-7-3-1-4-8-14)19(22-18(15)21-17)23-11-5-2-6-12-23/h1,3-4,7-10,13H,2,5-6,11-12H2,(H2,20,21,22)", "smiles": "Nc1ccc2cc(c3ccccc3)c(nc2n1)N4CCCCC4"}, {"compound_id": 3206943, "pref_name": "CARBAMIC ACID, [1,3-PHENYLENEBIS(1-METHYLETHYLIDENE)]BIS-, DIMETHYLESTER", "inchikey": "SDGWUDZXWBPSGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O4/c1-15(2,17-13(19)21-5)11-8-7-9-12(10-11)16(3,4)18-14(20)22-6/h7-10H,1-6H3,(H,17,19)(H,18,20)", "smiles": "COC(=O)NC(C)(C)c1cccc(c1)C(C)(C)NC(=O)OC"}, {"compound_id": 3214807, "pref_name": "2,2-BIS(3,5-DI-N-OCTYL-4-HYDROXYPHENYL)PROPANE", "inchikey": "WBGDNDKJQZGXRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H48O2/c1-9-30(10-2,11-3)21-23-15-16-26(20-28(23)33)29(7,8)25-17-18-27(32)24(19-25)22-31(12-4,13-5)14-6/h15-20,32-33H,9-14,21-22H2,1-8H3", "smiles": "CCC(CC)(CC)CC1=C(O)C=C(C=C1)C(C)(C)C1=CC(CC(CC)(CC)CC)=C(O)C=C1"}, {"compound_id": 3448337, "pref_name": "2-MESITYLDIHYDROPYRAZOLO[1,2-A]PYRAZOLE-1,3(2H,5H)-DIONE", "inchikey": "RGNKFTBAFPJNEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O2/c1-9-7-10(2)12(11(3)8-9)13-14(18)16-5-4-6-17(16)15(13)19/h7-8,13H,4-6H2,1-3H3", "smiles": "Cc1cc(C)c(C2C(=O)N3CCCN3C2=O)c(C)c1"}, {"compound_id": 2322377, "pref_name": "FULACIMSTAT", "inchikey": "JDARDSVOVYVQST-MRXNPFEDSA-N", "inchi": "InChI=1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m1/s1", "smiles": "Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21"}, {"compound_id": 3229359, "pref_name": "2,3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOLE-1-PROPANOL", "inchikey": "XQJOQBSYNVJACP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18N2O/c17-9-3-6-13-14-11(7-8-15-13)10-4-1-2-5-12(10)16-14/h1-2,4-5,13,15-17H,3,6-9H2", "smiles": "OCCCC1NCCC=2C=3C=CC=CC3NC21"}, {"compound_id": 3228140, "pref_name": "4'-CARBAMOYL-1'-(4-(4-FLUOROPHENYL)-4-OXOBUTYL)-[1,4'-BIPIPERIDINE]-1,1'-DIIUM", "inchikey": "AXKPFOAXAHJUAG-UHFFFAOYSA-P", "smiles": "C1CC[NH+](CC1)C2(CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N"}, {"compound_id": 2320986, "pref_name": "TEDALINAB", "inchikey": "NTPZXHMTJGOMCJ-WDEREUQCSA-N", "inchi": "InChI=1S/C19H21F2N3O/c1-19(2,3)22-18(25)16-15-10-4-5-11(8-10)17(15)24(23-16)14-7-6-12(20)9-13(14)21/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25)/t10-,11+/m0/s1", "smiles": "CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@@H]2C1"}, {"compound_id": 3243883, "pref_name": "2-HYDROXYDODECYL METHACRYLATE", "inchikey": "RDFIICFCNKXLHC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O3/c1-4-5-6-7-8-9-10-11-12-15(17)13-19-16(18)14(2)3/h15,17H,2,4-13H2,1,3H3", "smiles": "O=C(OCC(O)CCCCCCCCCC)C(=C)C"}, {"compound_id": 3199849, "pref_name": "ETHANEDIAMIDE, N,N'-DIHYDROXY-", "inchikey": "YCOWFDCCOFCZPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)", "smiles": "ONC(=O)C(=O)NO"}, {"compound_id": 3439903, "pref_name": "(2E)-1-(3-METHYLTHIOPHEN-2-YL)-3-(4-PIPERIDIN-1-YLPHENYL)PROP-2-EN-1-ONE", "inchikey": "YNUOTPDVCANPPV-JXMROGBWSA-N", "inchi": "InChI=1S/C19H21NOS/c1-15-11-14-22-19(15)18(21)10-7-16-5-8-17(9-6-16)20-12-3-2-4-13-20/h5-11,14H,2-4,12-13H2,1H3/b10-7+", "smiles": "Cc1ccsc1C(=O)\\C=C\\c2ccc(cc2)N3CCCCC3"}, {"compound_id": 3234898, "pref_name": "4-(2,6-DICHLOROANILINO)-3-(2-HYDROXYETHYL)PHENOL", "inchikey": "QXCJJTXPLFSTFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl2NO2/c15-11-2-1-3-12(16)14(11)17-13-5-4-10(19)8-9(13)6-7-18/h1-5,8,17-19H,6-7H2", "smiles": "c1cc(c(c(c1)Cl)Nc1ccc(cc1CCO)O)Cl"}, {"compound_id": 3430027, "pref_name": "1-(5-CHLOROPYRIDIN-2-YL)-3-((1-METHYL-1H-PYRROL-2-YL)METHYL)THIOUREA", "inchikey": "ZLRKBGLMUFSZOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN4S/c1-17-6-2-3-10(17)8-15-12(18)16-11-5-4-9(13)7-14-11/h2-7H,8H2,1H3,(H2,14,15,16,18)", "smiles": "Cn1cccc1CNC(=S)Nc2ccc(Cl)cn2"}, {"compound_id": 2124207, "pref_name": "HYDROCORTISONE BUTYRATE", "inchikey": "BMCQMVFGOVHVNG-TUFAYURCSA-N", "inchi": "InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1", "smiles": "CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 2127078, "pref_name": "JNJ-18038683", "inchikey": "DIQZMBPDLFAJLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3.C6H8O7/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9,22H,10-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3458808, "pref_name": "3,5-BIS(3-BROMOBENZYLIDENE)PIPERIDIN-4-ONE", "inchikey": "DOBRZSXOKMHUGJ-BGPOSVGRSA-N", "inchi": "InChI=1S/C19H15Br2NO/c20-17-5-1-3-13(9-17)7-15-11-22-12-16(19(15)23)8-14-4-2-6-18(21)10-14/h1-10,22H,11-12H2/b15-7+,16-8+", "smiles": "Brc1cccc(\\C=C\\2/CNC\\C(=C/c3cccc(Br)c3)\\C2=O)c1"}, {"compound_id": 2319768, "pref_name": "SGX-523", "inchikey": "BCZUAADEACICHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3", "smiles": "Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1"}, {"compound_id": 2128415, "pref_name": "TENALISIB", "inchikey": "HDXDQPRPFRKGKZ-INIZCTEOSA-N", "inchi": "InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1", "smiles": "CC[C@H](Nc1ncnc2[nH]cnc12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1"}, {"compound_id": 3244555, "pref_name": "DISODIUM 4-[[2,4-DIAMINO-5-[(3-SULPHONATOPHENYL)AZO]PHENYL]AZO]-2-[[2,6-DIHYDROXY-3-[(4-NITROPHENYL)AZO]PHENYL]AZO]BENZENESULPHONATE", "inchikey": "ZDPBEKOHGJQFOB-UHFFFAOYSA-L", "inchi": "InChI=1/C30H23N11O10S2.2Na/c31-21-14-22(32)25(15-24(21)37-34-17-2-1-3-20(12-17)52(46,47)48)38-35-18-6-11-28(53(49,50)51)26(13-18)39-40-29-27(42)10-9-23(30(29)43)36-33-16-4-7-19(8-5-16)41(44)45;;/h1-15,42-43H,31-32H2,(H,46,47,48)(H,49,50,51);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC2=CC=C(O)C(N=NC3=CC(N=NC=4C=C(N=NC5=CC=CC(=C5)S(=O)(=O)[O-])C(N)=CC4N)=CC=C3S(=O)(=O)[O-])=C2O)C=C1"}, {"compound_id": 3200310, "pref_name": "BENZHYDROL, 5-CHLORO-2-[(CYCLOPROPYLMETHYL)AMINO]-", "inchikey": "UBFGPBAYWABTDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO/c18-14-8-9-16(19-11-12-6-7-12)15(10-14)17(20)13-4-2-1-3-5-13/h1-5,8-10,12,17,19-20H,6-7,11H2", "smiles": "OC(c1ccccc1)c1cc(Cl)ccc1NCC1CC1"}, {"compound_id": 3242922, "pref_name": "3-HYDROXY-1-METHYLPROPYL ACETATE", "inchikey": "XEBRMAUHGCNACS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O3/c1-5(3-4-7)9-6(2)8/h5,7H,3-4H2,1-2H3", "smiles": "O=C(OC(C)CCO)C"}, {"compound_id": 2324136, "pref_name": "DELPAZOLID", "inchikey": "QLUWQAFDTNAYPN-LLVKDONJSA-N", "inchi": "InChI=1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3/t11-/m1/s1", "smiles": "CN1CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)C=N1"}, {"compound_id": 3460067, "pref_name": "(Z)-2-(3,4-DIMETHOXY-BENZYLIDENE)-4-[2-(3,4-DIMETHOXY-PHENYL)-ETHYLAMINO]-BUTYRIC ACID METHYL ESTER", "inchikey": "RUTXSJZKAYTMJE-PDGQHHTCSA-N", "inchi": "InChI=1S/C23H29NO6/c1-26-19-8-6-16(13-21(19)28-3)10-11-24-15-18(23(25)30-5)12-17-7-9-20(27-2)22(14-17)29-4/h6-9,12-14,24H,10-11,15H2,1-5H3/b18-12-", "smiles": "COC(=O)\\C(=C/c1ccc(OC)c(OC)c1)\\CNCCc2ccc(OC)c(OC)c2"}, {"compound_id": 3443117, "pref_name": "DIMETHYL[3-({16-NITRO-4,12-DIAZAPENTACYCLO[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]HENICOSA-1(13),2(11),3,5,7,9,14,16,18,20-DECAEN-3-YL}AMINO)PROPYL]AMINE", "inchikey": "VENNTGMAZAZSJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N5O2/c1-28(2)13-5-12-25-24-21-18-11-9-15-8-10-16(29(30)31)14-19(15)22(18)27-23(21)17-6-3-4-7-20(17)26-24/h3-4,6-11,14,27H,5,12-13H2,1-2H3,(H,25,26)", "smiles": "CN(C)CCCNc1nc2ccccc2c3[nH]c4c5cc(ccc5ccc4c13)[N+](=O)[O-]"}, {"compound_id": 3201123, "pref_name": "8-AMINOPHENAZIN-2-OL", "inchikey": "HXMGWECMEAEGBY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9N3O/c13-7-1-3-9-11(5-7)15-12-6-8(16)2-4-10(12)14-9/h1-6,16H,13H2", "smiles": "OC1=CC=C2N=C3C=CC(N)=CC3=NC2=C1"}, {"compound_id": 3434986, "pref_name": "3-(3-INDOLYL)PROPANAMINE", "inchikey": "OOIAXMPVZJKJHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7,12H2", "smiles": "NCCCc1c[nH]c2ccccc12"}, {"compound_id": 3227701, "pref_name": "RANITIDINE TP 20", "inchikey": "RXWSGEDBSFUIAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,13-15H,6-10H2,1-3H3", "smiles": "CNC(C[N+]([O-])=O)NCCS(=O)CC1=CC=C(CN(C)C)O1"}, {"compound_id": 3197828, "pref_name": "TUROSTERIDE", "inchikey": "WMPQMBUXZHMEFZ-YJPJVVPASA-N", "inchi": "InChI=1S/C27H45N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h16-22H,8-15H2,1-7H3,(H,28,33)/t18-,19-,20-,21+,22+,26-,27+/m0/s1", "smiles": "CC(C)NC(=O)N(C(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3460548, "pref_name": "N-(3-TRIFLUOROPHENYL)-2-[(2-OXO-3-PHENYL-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "NYILFPZFBAZILB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16F3N5O2S/c26-25(27,28)16-9-6-10-17(13-16)29-20(34)14-36-24-30-19-12-5-4-11-18(19)22-31-23(35)21(32-33(22)24)15-7-2-1-3-8-15/h1-13H,14H2,(H,29,34)", "smiles": "FC(F)(F)c1cccc(NC(=O)CSC2=Nc3ccccc3C4=NC(=O)C(=NN24)c5ccccc5)c1"}, {"compound_id": 3260538, "pref_name": "PHENETHYL ALCOHOL, P-(TERT-BUTYL)-", "inchikey": "NZGMMENPUKHODD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,13H,8-9H2,1-3H3", "smiles": "CC(C)(C)c1ccc(CCO)cc1"}, {"compound_id": 3221991, "pref_name": "5-[(4-AMINOPHENYL)METHYL]-2-METHYLBENZENE-1,3-DIAMINE", "inchikey": "SJRPHAACXLIGMI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17N3/c1-9-13(16)7-11(8-14(9)17)6-10-2-4-12(15)5-3-10/h2-5,7-8H,6,15-17H2,1H3", "smiles": "NC1=CC=C(C=C1)CC2=CC(N)=C(C(N)=C2)C"}, {"compound_id": 3224441, "pref_name": "SOLVENT RED 1", "inchikey": "ALLOLPOYFRLCCX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N2O2/c1-21-16-9-5-4-8-14(16)18-19-17-13-7-3-2-6-12(13)10-11-15(17)20/h2-11,20H,1H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC=3C=CC=CC3OC"}, {"compound_id": 3256749, "pref_name": "IPCONAZOLE", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3", "smiles": "CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1"}, {"compound_id": 3208145, "pref_name": "LINOLEYL O-GLUCURONIDE", "inchikey": "UJWQBQZVFWQUPX-WOIPLQSNSA-N", "inchi": "InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-24-21(27)19(25)20(26)22(31-24)23(28)29/h6-7,9-10,19-22,24-27H,2-5,8,11-18H2,1H3,(H,28,29)/b7-6-,10-9-/t19-,20-,21+,22-,24+/m0/s1", "smiles": "CCCCC/C=CC/C=CCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3446787, "pref_name": "ETHYL N,N'-SULFINYL-BIS[2-(4-CHLOROPHENOXYPHENOXY)ETHYL CARBAMATE]", "inchikey": "UOMLNPUNZDPEEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34Cl2N2O9S/c1-3-42-33(39)37(21-23-44-27-13-17-31(18-14-27)46-29-9-5-25(35)6-10-29)48(41)38(34(40)43-4-2)22-24-45-28-15-19-32(20-16-28)47-30-11-7-26(36)8-12-30/h5-20H,3-4,21-24H2,1-2H3", "smiles": "CCOC(=O)N(CCOc1ccc(Oc2ccc(Cl)cc2)cc1)S(=O)N(CCOc3ccc(Oc4ccc(Cl)cc4)cc3)C(=O)OCC"}, {"compound_id": 3458882, "pref_name": "2,2-BIS-(4-AMINO-3-CHLORO-PHENYL)-INDAN-1,3-DIONE", "inchikey": "ZGDAJJXEOXREPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Cl2N2O2/c22-15-9-11(5-7-17(15)24)21(12-6-8-18(25)16(23)10-12)19(26)13-3-1-2-4-14(13)20(21)27/h1-10H,24-25H2", "smiles": "Nc1ccc(cc1Cl)C2(C(=O)c3ccccc3C2=O)c4ccc(N)c(Cl)c4"}, {"compound_id": 3245475, "pref_name": "MR 889", "inchikey": "MKTVMEMIKNBVHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO3S3/c1-7(19-12(16)9-3-2-5-17-9)10(14)13-8-4-6-18-11(8)15/h2-3,5,7-8H,4,6H2,1H3,(H,13,14)", "smiles": "CC(SC(=O)c1sccc1)C(=O)NC2CCSC2=O"}, {"compound_id": 3445433, "pref_name": "3-(2-(4-CHLOROPHENYL)-1-IODOVINYL)QUINOXALIN-2(1H)-ONE", "inchikey": "UCBQZYDPQGBLQV-XFXZXTDPSA-N", "inchi": "InChI=1S/C16H10ClIN2O/c17-11-7-5-10(6-8-11)9-12(18)15-16(21)20-14-4-2-1-3-13(14)19-15/h1-9H,(H,20,21)/b12-9-", "smiles": "Clc1ccc(\\C=C(/I)\\C2=Nc3ccccc3NC2=O)cc1"}, {"compound_id": 3216378, "pref_name": "4-ETHOXY-2-(4-METHOXYPHENYL)-1-BENZOPYRYLIUM METHYLSULPHONATE", "inchikey": "RLLQIXSMDRZZOJ-UHFFFAOYSA-M", "inchi": "InChI=1/C18H17O3.CH4O3S/c1-3-20-18-12-17(13-8-10-14(19-2)11-9-13)21-16-7-5-4-6-15(16)18;1-5(2,3)4/h4-12H,3H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "CCOc1cc([o+]c2ccccc12)c3ccc(OC)cc3.CS(=O)(=O)[O-]"}, {"compound_id": 2129940, "pref_name": "ARTEMISININ", "inchikey": "BLUAFEHZUWYNDE-DKGJTOOQSA-N", "inchi": "InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4"}, {"compound_id": 3261937, "pref_name": "2-(DIETHYLAMINO)ETHYL 4-[2-(OCTYLOXY)BENZAMIDO]BENZOATE", "inchikey": "QOTIDDHANGFPGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H40N2O4/c1-4-7-8-9-10-13-21-33-26-15-12-11-14-25(26)27(31)29-24-18-16-23(17-19-24)28(32)34-22-20-30(5-2)6-3/h11-12,14-19H,4-10,13,20-22H2,1-3H3,(H,29,31)", "smiles": "CCCCCCCCOc1ccccc1C(=O)Nc1ccc(cc1)C(=O)OCCN(CC)CC"}, {"compound_id": 3253113, "pref_name": "3\u00df-(METHOXYMETHOXY)ANDROST-5-EN-17-ONE", "inchikey": "JQWNLAOFJMUGBT-ZKHIMWLXSA-N", "inchi": "InChI=1/C21H32O3/c1-20-10-8-15(24-13-23-3)12-14(20)4-5-16-17-6-7-19(22)21(17,2)11-9-18(16)20/h4,15-18H,5-13H2,1-3H3", "smiles": "O=C1CCC2C3CC=C4CC(OCOC)CCC4(C)C3CCC12C"}, {"compound_id": 2322181, "pref_name": "RADALBUVIR", "inchikey": "MUICUPWICXUNRS-GDCCIXDYSA-N", "inchi": "InChI=1S/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t21-,22-,23-,30+/m0/s1", "smiles": "CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@H]2CC[C@](O)(CO[C@H]3CCOC3)CC2)CC1"}, {"compound_id": 3213817, "pref_name": "3(2H)-FURANONE, 2(OR 5)-ETHYL-4-HYDROXY-5(OR 2)-METHYL-", "inchikey": "KXYCNEIORCQEFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O3/c1-2-6-7(9)5(3-8)4-10-6/h4,6,8H,2-3H2,1H3", "smiles": "CCC1OC=C(CO)C1=O"}, {"compound_id": 3238761, "pref_name": "MENICHLOPHOLAN", "inchikey": "XULACPAEUUWKFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2N2O6/c13-5-1-7(11(17)9(3-5)15(19)20)8-2-6(14)4-10(12(8)18)16(21)22/h1-4,17-18H", "smiles": "Oc1c(cc(Cl)cc1c1c(O)c(cc(Cl)c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3254442, "pref_name": "24-HYDROXYCALCITRIOL", "inchikey": "WFZKUWGUJVKMHC-UKBUZQLGSA-N", "inchi": "InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1", "smiles": "C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C3C[C@@H](O)C[C@H](O)C3=C"}, {"compound_id": 3225694, "pref_name": "3'-METHYL-4-DIMETHYLAMINOAZOBENZENE", "inchikey": "LVTFSVIRYMXRSR-WUKNDPDISA-N", "inchi": "InChI=1S/C15H17N3/c1-12-5-4-6-14(11-12)17-16-13-7-9-15(10-8-13)18(2)3/h4-11H,1-3H3/b17-16+", "smiles": "CN(C)c1ccc(cc1)N=Nc1cc(C)ccc1"}, {"compound_id": 3446805, "pref_name": "PROPYLENE GLYCOL-1,2-DIPENTANOATE", "inchikey": "YQXQGZJZISGSBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-4-6-8-12(14)16-10-11(3)17-13(15)9-7-5-2/h11H,4-10H2,1-3H3", "smiles": "CCCCC(=O)OCC(C)OC(=O)CCCC"}, {"compound_id": 3430843, "pref_name": "(3AS,3A1R,5AR,10BS)-3A,10B-DIMETHYL-1,2,3,3A,7,10B-HEXAHYDROISOBENZOFURO[7,1-FG]ISOCHROMENE-4,9(3A1H,5AH)-DIONE", "inchikey": "CADKOFRWMORBOD-CUBALJKWSA-N", "inchi": "InChI=1S/C16H18O4/c1-15-4-3-5-16(2)13(15)11(20-14(16)18)6-9-8-19-12(17)7-10(9)15/h6-7,11,13H,3-5,8H2,1-2H3/t11-,13-,15-,16+/m1/s1", "smiles": "C[C@]12CCC[C@@]3(C)[C@H]1[C@H](OC2=O)C=C4COC(=O)C=C34"}, {"compound_id": 3222951, "pref_name": "6-PHENYLNICOTINIC ACID", "inchikey": "DLFLQXUYRFIFOK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9NO2/c14-12(15)10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H,(H,14,15)", "smiles": "O=C(O)C1=CN=C(C=C1)C=2C=CC=CC2"}, {"compound_id": 3455076, "pref_name": "2-(1-(ALLYLOXYIMINO)BUTYL)-3-HYDROXY-6,7,8,8A-TETRAHYDROINDOLIZIN-1(5H)-ONE", "inchikey": "QMCHGOLSCACGNF-LFIBNONCSA-N", "inchi": "InChI=1S/C15H22N2O3/c1-3-7-11(16-20-10-4-2)13-14(18)12-8-5-6-9-17(12)15(13)19/h4,12,19H,2-3,5-10H2,1H3/b16-11+", "smiles": "CCC\\C(=N/OCC=C)\\C1=C(O)N2CCCCC2C1=O"}, {"compound_id": 3219610, "pref_name": "DOCOSYL ISONONANOATE", "inchikey": "RVLCVSUGRUWKSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H62O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-33-31(32)28-25-23-24-27-30(2)3/h30H,4-29H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCC(C)C"}, {"compound_id": 3257695, "pref_name": "2-METHYLCYCLOHEXYLAMINE", "inchikey": "FEUISMYEFPANSS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3", "smiles": "NC1CCCCC1C"}, {"compound_id": 2324212, "pref_name": "SILVER DIAMMINE FLUORIDE", "inchikey": "REYHXKZHIMGNSE-UHFFFAOYSA-M", "inchi": "InChI=1S/Ag.FH/h;1H/q+1;/p-1", "smiles": "F[Ag]"}, {"compound_id": 3246698, "pref_name": "ISOPROPYL 1H-INDOLE-1-PROPIONATE", "inchikey": "XLELSJIIIGUXID-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17NO2/c1-11(2)17-14(16)8-10-15-9-7-12-5-3-4-6-13(12)15/h3-7,9,11H,8,10H2,1-2H3", "smiles": "O=C(OC(C)C)CCN1C=CC=2C=CC=CC21"}, {"compound_id": 3458013, "pref_name": "6,7,8,9-TETRAHYDRO-5-(3,4-DIMETHOXYPHENYL)-[1,2,3]TRIAZINO[4,5-B]QUINOLIN-4(3H,5H,10H)-ONE", "inchikey": "SDYYANSDIRDSMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O3/c1-24-13-8-7-10(9-14(13)25-2)15-11-5-3-4-6-12(11)19-17-16(15)18(23)21-22-20-17/h7-9,15H,3-6H2,1-2H3,(H2,19,20,21,23)", "smiles": "COc1ccc(cc1OC)C2C3=C(CCCC3)NC4=C2C(=O)NN=N4"}, {"compound_id": 3222726, "pref_name": "4'-(DIMETHYLAMINO)BENZALRHODANINE", "inchikey": "JJRVRELEASDUMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2OS2/c1-14(2)9-5-3-8(4-6-9)7-10-11(15)13-12(16)17-10/h3-7H,1-2H3,(H,13,15,16)/b10-7-", "smiles": "CN(C)c1ccc(/C=C/2SC(=S)NC2=O)cc1"}, {"compound_id": 3245868, "pref_name": "BISMUTH CHLORIDE OXIDE", "inchikey": "GLQBXSIPUULYOG-UHFFFAOYSA-M", "inchi": "InChI=1/Bi.ClH.O/h;1H;/q+1;;/p-1/rBiClO/c2-1-3", "smiles": "Cl[Bi]=O"}, {"compound_id": 3255703, "pref_name": "O-AMINO-N-(2-CHLORO-3-PYRIDYL)BENZAMIDE", "inchikey": "WGPYXKVYVYAEIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClN3O/c13-11-10(6-3-7-15-11)16-12(17)8-4-1-2-5-9(8)14/h1-7H,14H2,(H,16,17)", "smiles": "Nc1ccccc1C(=O)Nc1c(Cl)nccc1"}, {"compound_id": 3206844, "pref_name": "DIAZENECARBOTHIOIC ACID, PHENYL-, 2-PHENYLHYDRAZIDE", "inchikey": "UOFGSWVZMUXXIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)/b17-15-", "smiles": "S=C(NNc1ccccc1)N=Nc1ccccc1"}, {"compound_id": 3244497, "pref_name": "BENZOIC ACID, 2-HYDROXY-5-[[4-[[4-[[8-HYDROXY-7-[[4-[(8-HYDROXY-3,6-DISULFO-1-NAPHTHALENYL)AZO]-2-METHOXY-5-METHYLPHENYL]AZO]-3,6-DISULFO-1-NAPHTHALENYL]AMINO]-6-(METHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]-, PENTASODIUM SALT", "inchikey": "MQWSONOCLFNIKR-UHFFFAOYSA-I", "inchi": "InChI=1/C51H40N12O18S4.5Na/c1-25-15-37(42(81-3)24-36(25)59-61-39-22-33(83(72,73)74)16-26-17-34(84(75,76)77)23-41(65)44(26)39)60-62-46-43(85(78,79)80)19-27-18-32(82(69,70)71)21-38(45(27)47(46)66)53-50-54-49(55-51(56-50)63(2)31-7-5-4-6-8-31)52-28-9-11-29(12-10-28)57-58-30-13-14-40(64)35(20-30)48(67)68;;;;;/h4-24,64-66H,1-3H3,(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,52,53,54,55,56);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC=3N=C(N=C(N3)N(C=4C=CC=CC4)C)NC5=CC(=CC6=CC(=C(N=NC7=CC(=C(N=NC=8C=C(C=C9C=C(C=C(O)C89)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C7OC)C)C(O)=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])=CC=C1O"}, {"compound_id": 3216070, "pref_name": "ECHIHUMILINE", "inchikey": "XQRINBJLKOBTMI-ZWRFSBCPSA-N", "inchi": "InChI=1S/C20H31NO7/c1-12(2)10-16(23)28-15-7-9-21-8-6-14(17(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6,10,13,15,17,22,25-26H,7-9,11H2,1-5H3/t13?,15-,17-,20+/m1/s1", "smiles": 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"InChI=1S/C12H12FN3/c13-10-4-1-8(2-5-10)7-9-3-6-11(14)16-12(9)15/h1-6H,7H2,(H4,14,15,16)", "smiles": "Nc1ccc(Cc2ccc(F)cc2)c(N)n1"}, {"compound_id": 3199424, "pref_name": "1-ETHOXY-2-PROPANOL", "inchikey": "JOLQKTGDSGKSKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3", "smiles": "CCOCC(C)O"}, {"compound_id": 3238711, "pref_name": "6-BUTOXY-1H-PURINE", "inchikey": "QDZUNLMIDBUULS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N4O/c1-2-3-4-14-9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)", "smiles": "CCCCOc1ncnc2c1[nH]cn2"}, {"compound_id": 3222666, "pref_name": "QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "DJXNJVFEFSWHLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)", "smiles": "OC(=O)c1cnc2ccccc2c1"}, {"compound_id": 3241888, "pref_name": "3-BROMO-4-HYDROXYBENZOIC ACID", "inchikey": "XMEQDAIDOBVHEK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)", "smiles": "O=C(O)C1=CC=C(O)C(Br)=C1"}, {"compound_id": 3223345, "pref_name": "1-CHLORO-1,1,2,2,3,3-HEXAFLUOROPROPANE", "inchikey": "AYAIRPGAABBRLY-UHFFFAOYSA-N", "inchi": "InChI=1/C3HClF6/c4-3(9,10)2(7,8)1(5)6/h1H", "smiles": "FC(F)C(F)(F)C(F)(F)Cl"}, {"compound_id": 3255299, "pref_name": "2-[2-(3-METHYLPHENOXY)ETHOXY]ETHANOL", "inchikey": "FQZYXSHXSFLYAS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O3/c1-10-3-2-4-11(9-10)14-8-7-13-6-5-12/h2-4,9,12H,5-8H2,1H3", "smiles": "OCCOCCOC1=CC=CC(=C1)C"}, {"compound_id": 3259941, "pref_name": "2-METHYL-2-BUTENOIC ACID", "inchikey": "UIERETOOQGIECD-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)", "smiles": "CC(=CC)C(O)=O"}, {"compound_id": 3450785, "pref_name": "N'-((CYANOIMINO)METHYL)-2-(4-METHOXYBENZYLIDENE)HYDRAZINECARBOXIMIDAMIDE", "inchikey": "KQTYSQOHMPXWBD-OMCISZLKSA-N", "inchi": "InChI=1S/C11H12N6O/c1-18-10-4-2-9(3-5-10)6-16-17-11(13)15-8-14-7-12/h2-6,8H,1H3,(H3,13,14,15,17)/b16-6+", "smiles": "COc1ccc(\\C=N\\N\\C(=N\\C=N\\C#N)\\N)cc1"}, {"compound_id": 3255926, "pref_name": "DECAGLYCOL ETHER SULFATE", "inchikey": "SQCRLUZZBXNMHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O16S/c25-1-2-29-3-4-30-5-6-31-7-8-32-9-10-33-11-12-34-13-14-35-15-16-36-17-18-37-19-20-38-21-22-39-23-24-40-41(26,27)28/h25H,1-24H2,(H,26,27,28)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3448412, "pref_name": "N-(BENZYLAMINOCARBONYLMETHYLTHIO DIPHENYLPHOSPHOROANYLIDENE)-P,P-DIPHENYLTHIOPHOSPHINIC AMIDE", "inchikey": "RDPFPRKEFQCNRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H30N2OP2S2/c36-33(34-26-28-16-6-1-7-17-28)27-40-38(31-22-12-4-13-23-31,32-24-14-5-15-25-32)35-37(39,29-18-8-2-9-19-29)30-20-10-3-11-21-30/h1-25H,26-27H2,(H,34,36)", "smiles": "O=C(CSP(=NP(=S)(c1ccccc1)c2ccccc2)(c3ccccc3)c4ccccc4)NCc5ccccc5"}, {"compound_id": 3457716, "pref_name": "4-AMINO-6-(CYCLOHEXYLMETHOXY)-2-(4-METHOXYPHENYLAMINO)PYRIMIDINE-5-CARBALDEHYDE OXIME", "inchikey": "BIRAXQHWXBCQCT-SRZZPIQSSA-N", "inchi": "InChI=1S/C19H25N5O3/c1-26-15-9-7-14(8-10-15)22-19-23-17(20)16(11-21-25)18(24-19)27-12-13-5-3-2-4-6-13/h7-11,13,25H,2-6,12H2,1H3,(H3,20,22,23,24)/b21-11+", "smiles": "COc1ccc(Nc2nc(N)c(\\C=N\\O)c(OCC3CCCCC3)n2)cc1"}, {"compound_id": 3211098, "pref_name": "ACETAMIDE, 2-CYANO-2-[2,3-DIHYDRO-3-(TETRAHYDRO-2,4,6-TRIOXO-5(2H)-PYRIMIDINYLIDENE)-1H-ISOINDOL-1-YLIDENE]-N-METHYL-", "inchikey": "ACUPDOXCXXCPIX-LUAWRHEFSA-N", "inchi": "InChI=1S/C16H11N5O4/c1-18-13(22)9(6-17)11-7-4-2-3-5-8(7)12(19-11)10-14(23)20-16(25)21-15(10)24/h2-5,19H,1H3,(H,18,22)(H2,20,21,23,24,25)/b11-9-", "smiles": "CNC(=O)C(C#N)=c1/[nH]c(=C2C(=O)NC(=O)NC2=O)c2ccccc12"}, {"compound_id": 3257753, "pref_name": "STA-4C", "inchikey": "HFAMWNAXSCOTRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O5S/c1-10-5-6-11(3-2-4-15(16)17)13-8-7-12(9-14(10)13)21(18,19)20/h7-11H,2-6H2,1H3,(H,16,17)(H,18,19,20)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCC(=O)O)C"}, {"compound_id": 3443479, "pref_name": "(3R,5R,8R,9S,10S,12S,13S,14S,17R)-17-((S)-1-(ISOPROPYLAMINO)PROPAN-2-YL)-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,12-DIYL DIACETATE", "inchikey": "YJHYAMBZKWBJDR-VHHNNGLXSA-N", "inchi": "InChI=1S/C29H49NO4/c1-17(2)30-16-18(3)24-10-11-25-23-9-8-21-14-22(33-19(4)31)12-13-28(21,6)26(23)15-27(29(24,25)7)34-20(5)32/h17-18,21-27,30H,8-16H2,1-7H3/t18-,21-,22-,23+,24-,25+,26+,27+,28+,29-/m1/s1", "smiles": "CC(C)NC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C)[C@]12C)OC(=O)C"}, {"compound_id": 3193206, "pref_name": "ACETAMIDE, N-[5-[BIS(2-HYDROXYETHYL)AMINO]-2-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]-", "inchikey": "ORCRYIVAJKZTLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN5O5/c1-12(27)20-18-11-13(23(6-8-25)7-9-26)2-5-17(18)22-21-16-4-3-14(24(28)29)10-15(16)19/h2-5,10-11,25-26H,6-9H2,1H3,(H,20,27)/b22-21+", "smiles": "CC(=O)Nc1c(ccc(c1)N(CCO)CCO)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3251659, "pref_name": "6-MERCAPTO-1H-PYRIDINE-2-THIONE", "inchikey": "QVEUMXILHQDFLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NS2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)", "smiles": "Sc1cccc(=S)[nH]1"}, {"compound_id": 3239598, "pref_name": "2-METHOXY-9H-THIOXANTHEN-9-ONE", "inchikey": "NOYRFDHEJYWIHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2S/c1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H3", "smiles": "COc1cc2c(sc3c(cccc3)c2=O)cc1"}, {"compound_id": 3440769, "pref_name": "(Z)-(+/-)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-1-[1-(4-METHYL)PHENYL]ETHYL-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDINE", "inchikey": "ZILJKJBKNFAREJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28ClN5O2/c1-5-26(13-18-8-11-21(23)24-12-18)22-20(28(29)30)14-27(15-25(22)4)17(3)19-9-6-16(2)7-10-19/h6-12,17H,5,13-15H2,1-4H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)C(C)c3ccc(C)cc3)[N+](=O)[O-]"}, {"compound_id": 3199552, "pref_name": "ETHANOL, 2-[(4-AMINOPHENYL)SULFONYL]-, HYDROGEN SULFATE (ESTER)", "inchikey": "IALORYHODRVWKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO6S2/c9-7-1-3-8(4-2-7)16(10,11)6-5-15-17(12,13)14/h1-4H,5-6,9H2,(H,12,13,14)", "smiles": "Nc1ccc(cc1)S(=O)(=O)CCOS(O)(=O)=O"}, {"compound_id": 3217262, "pref_name": "1-(2,4-DIFLUOROPHENYL)-6,7-DIFLUORO-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "BNYMEXVJUDGTJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H7F4NO3/c17-7-1-2-13(12(20)3-7)21-6-9(16(23)24)15(22)8-4-10(18)11(19)5-14(8)21/h1-6H,(H,23,24)", "smiles": "OC(=O)C1=CN(c2ccc(F)cc2F)c3cc(F)c(F)cc3C1=O"}, {"compound_id": 3441063, "pref_name": "METHYL 3,5-DINITROBENZOATE", "inchikey": "POGCCFLNFPIIGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3", "smiles": "COC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3432034, "pref_name": "FLUMETSULAM", "inchikey": "RXCPQSJAVKGONC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3", "smiles": "Cc1ccn2nc(nc2n1)S(=O)(=O)Nc3c(F)cccc3F"}, {"compound_id": 3216594, "pref_name": "4-CHLORO-3-FLUOROANISOLE", "inchikey": "FAVMSTGWFRDCRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClFO/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3", "smiles": "COc1ccc(Cl)c(F)c1"}, {"compound_id": 3224024, "pref_name": "BERBERRUBINE", "inchikey": "OEGWOBMNQDATKP-UHFFFAOYSA-O", "inchi": "InChI=1S/C19H15NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,6-9H,4-5,10H2,1H3/p+1", "smiles": "COc1c2cn3CCc4cc5c(cc4c3cc2ccc1=[O+])OCO5"}, {"compound_id": 3224066, "pref_name": "(2S,3S,4S,5R)-6-[2-(2,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXOCHROMEN-3-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "HDKCICJCZJMUET-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O13/c22-6-1-2-8(9(24)3-6)17-18(13(26)12-10(25)4-7(23)5-11(12)32-17)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1cc(c(cc1O)O)c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3219386, "pref_name": "N-(4-BUTYLPHENYL)-4-[(4-CHLORO-2-METHYLPHENYL)AZO]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "KWRCSJORDFKKLN-UHFFFAOYSA-N", "inchi": "InChI=1/C28H26ClN3O2/c1-3-4-7-19-10-13-22(14-11-19)30-28(34)24-17-20-8-5-6-9-23(20)26(27(24)33)32-31-25-15-12-21(29)16-18(25)2/h5-6,8-17,33H,3-4,7H2,1-2H3,(H,30,34)", "smiles": "O=C(NC1=CC=C(C=C1)CCCC)C2=CC=3C=CC=CC3C(N=NC4=CC=C(Cl)C=C4C)=C2O"}, {"compound_id": 3438133, "pref_name": "5-PHENYL-1,12-DI(PYRROLIDIN-1-YL)-5,6,8,9,10,11,12,12AOCTAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPIN-6-ONE", "inchikey": "HAOUSHSGYZJPRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N6O/c32-25-30-17-5-4-12-20(28-13-6-7-14-28)22(30)21-23(29-15-8-9-16-29)26-18-27-24(21)31(25)19-10-2-1-3-11-19/h1-3,10-11,18,20,22H,4-9,12-17H2", "smiles": "O=C1N2CCCCC(C2c3c(ncnc3N1c4ccccc4)N5CCCC5)N6CCCC6"}, {"compound_id": 3244458, "pref_name": "ETHYL-5-METHOXYSALICYLATE", "inchikey": "QFDVMOCQOGCDKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-3-14-10(12)8-6-7(13-2)4-5-9(8)11/h4-6,11H,3H2,1-2H3", "smiles": "CCOC(=O)c1cc(OC)ccc1O"}, {"compound_id": 3212505, "pref_name": "CYCLOPROPANE, METHYL-", "inchikey": "VNXBKJFUJUWOCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3", "smiles": "CC1CC1"}, {"compound_id": 3225799, "pref_name": "METHYL 11-(DICHLOROMETHYLSILYL)UNDECANOATE", "inchikey": "CRQPLYYZPBAKKB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26Cl2O2Si/c1-17-12(16)10-8-6-4-2-3-5-7-9-11-18-13(14)15/h13H,2-11,18H2,1H3", "smiles": "O=C(OC)CCCCCCCCCC[SiH2]C(Cl)Cl"}, {"compound_id": 3432500, "pref_name": "SQUAMOSTATIN A", "inchikey": "HKIHGTSLUYNNHM-LIASLPPCSA-N", "inchi": "InChI=1S/C37H66O8/c1-3-4-5-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29-,30+,31-,32-,33+,34-,35+,36+/m0/s1", "smiles": "CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCCCCC3=C[C@H](C)OC3=O)O2"}, {"compound_id": 3460445, "pref_name": "N-(6-((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)PYRIDIN-3-YL)CYCLOHEXANECARBOXAMIDE", "inchikey": "JFOUBSHYIBVHIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O4/c1-14-11-21(25)28-19-12-17(8-9-18(14)19)27-20-10-7-16(13-23-20)24-22(26)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3,(H,24,26)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)C4CCCCC4)cn3)ccc12"}, {"compound_id": 3201846, "pref_name": "ROTENONE", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "inchi": "InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1", "smiles": "COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C"}, {"compound_id": 3435301, "pref_name": "3-(5-FLUORO-2-NITROPHENYL)THIOPHENE", "inchikey": "HORUFUMIERTEAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6FNO2S/c11-8-1-2-10(12(13)14)9(5-8)7-3-4-15-6-7/h1-6H", "smiles": "[O-][N+](=O)c1ccc(F)cc1c2ccsc2"}, {"compound_id": 3218644, "pref_name": "OCTANOIC ACID, 4-HYDROXYPHENYL ESTER", "inchikey": "LFSWQJOBXQBXAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O3/c1-2-3-4-5-6-7-14(16)17-13-10-8-12(15)9-11-13/h8-11,15H,2-7H2,1H3", "smiles": "CCCCCCCC(=O)Oc1ccc(O)cc1"}, {"compound_id": 3220694, "pref_name": "2,8,8-TRIMETHYLNONANE-2,7-DIOL", "inchikey": "AMNHLQWCSMTIRY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O2/c1-11(2,3)10(13)8-6-7-9-12(4,5)14/h10,13-14H,6-9H2,1-5H3", "smiles": "OC(CCCCC(O)(C)C)C(C)(C)C"}, {"compound_id": 3217223, "pref_name": "PROPANAMIDE, N-(AMINOCARBONYL)-", "inchikey": "KKACJTWOOFIGAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O2/c1-2-3(7)6-4(5)8/h2H2,1H3,(H3,5,6,7,8)", "smiles": "CCC(=O)NC(=O)N"}, {"compound_id": 3257459, "pref_name": "DISODIUM 3,3'-[SULPHONYLBIS[P-PHENYLENEAZO(5-IMINO-3-METHYL-1H-PYRAZOLE-4,1-DIYL)]]BIS(BENZENESULPHONATE)", "inchikey": "ALKFMAAJCZMEKN-IWCYEGRZSA-N", "inchi": "InChI=1S/C32H28N10O8S3/c1-19-29(31(33)41(39-19)23-5-3-7-27(17-23)52(45,46)47)37-35-21-9-13-25(14-10-21)51(43,44)26-15-11-22(12-16-26)36-38-30-20(2)40-42(32(30)34)24-6-4-8-28(18-24)53(48,49)50/h3-18,29-30,33-34H,1-2H3,(H,45,46,47)(H,48,49,50)/b33-31?,34-32?,37-35+,38-36+", "smiles": "[Na+].[Na+].CC1=NN(C(=N)/C1=N/Nc2ccc(cc2)[S](=O)(=O)c3ccc(NN=C/4C(=NN(C4=N)c5cccc(c5)[S]([O-])(=O)=O)C)cc3)c6cccc(c6)[S]([O-])(=O)=O"}, {"compound_id": 3237048, "pref_name": "2-ALPHA-CYCLOHEXYLBENZ,YL (N,N,N,N-TETRAETHYL) TRIMETHYLENEDIAMINE PHENETAMINE", "inchikey": "QDMORDTWFMWOFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42N2/c1-5-25(6-2)19-23(20-26(7-3)8-4)24(21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9,11-12,15-16,22-24H,5-8,10,13-14,17-20H2,1-4H3", "smiles": "CCN(CC)CC(CN(CC)CC)C(C1CCCCC1)c2ccccc2"}, {"compound_id": 3436742, "pref_name": "4-(7-CHLORO-QUINOLIN-4-YLAMINO)-2-[(DIISOPROPYLAMINO)-METHYL]-PHENOL", "inchikey": "WUBZYAUVTNOYSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26ClN3O/c1-14(2)26(15(3)4)13-16-11-18(6-8-22(16)27)25-20-9-10-24-21-12-17(23)5-7-19(20)21/h5-12,14-15,27H,13H2,1-4H3,(H,24,25)", "smiles": "CC(C)N(Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O)C(C)C"}, {"compound_id": 3455176, "pref_name": "ETHYL 2,2-DICHLORO-3,3-DIMETHYLCYCLOPROPANECARBOXYLATE", "inchikey": "UKOZUPOBYDKZPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12Cl2O2/c1-4-12-6(11)5-7(2,3)8(5,9)10/h5H,4H2,1-3H3", "smiles": "CCOC(=O)C1C(C)(C)C1(Cl)Cl"}, {"compound_id": 3216325, "pref_name": "11BETA,21-DIHYDROXY-16ALPHA-METHYLPREGNA-1,4-DIENE-3,20-DIONE 11,21-DI(ACETATE)", "inchikey": "DZJOCIZYNQZSAL-VZKQCUHKSA-N", "inchi": "InChI=1S/C26H34O6/c1-14-10-20-19-7-6-17-11-18(29)8-9-25(17,4)24(19)22(32-16(3)28)12-26(20,5)23(14)21(30)13-31-15(2)27/h8-9,11,14,19-20,22-24H,6-7,10,12-13H2,1-5H3/t14-,19+,20-,22+,23-,24+,25-,26-/m0/s1", "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1C(=O)COC(=O)C)OC(=O)C"}, {"compound_id": 3454630, "pref_name": "3,5-DICHLORO-N-(3-(4-CHLOROPHENYL)-2-ETHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "FBBZXWYEGVGYSF-CAPFRKAQSA-N", "inchi": "InChI=1S/C16H12Cl3N3S/c1-2-22-15(10-3-5-11(17)6-4-10)21-16(23-22)20-14-8-12(18)7-13(19)9-14/h3-9H,2H2,1H3/b20-16+", "smiles": "CCN1S\\C(=N\\c2cc(Cl)cc(Cl)c2)\\N=C1c3ccc(Cl)cc3"}, {"compound_id": 3261703, "pref_name": "N-(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)-2-[[2,5-DIMETHOXY-4-[(METHYLAMINO)SULPHONYL]PHENYL]AZO]-3-OXOBUTYRAMIDE", "inchikey": "QLRPZDUQWSZBDX-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22N6O7S/c1-10(27)18(19(28)22-11-5-6-12-13(7-11)24-20(29)23-12)26-25-14-8-16(33-4)17(9-15(14)32-3)34(30,31)21-2/h5-9,18,21H,1-4H3,(H,22,28)(H2,23,24,29)", "smiles": "O=C1NC2=CC=C(C=C2N1)NC(=O)C(N=NC=3C=C(OC)C(=CC3OC)S(=O)(=O)NC)C(=O)C"}, {"compound_id": 3244045, "pref_name": "3-HYDROXY-5-METHYLHEXAN-2-ONE", "inchikey": "LZDPYURTPRCDJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-5(2)4-7(9)6(3)8/h5,7,9H,4H2,1-3H3", "smiles": "CC(C)CC(C(=O)C)O"}, {"compound_id": 3205820, "pref_name": "DIMENOXYPYRIN", "inchikey": "SMPPYMOPSFKMQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO3S/c1-11-7-8-12(2)14(10-11)13(3)20(18,19)15-6-4-5-9-16(15)17/h4-10,13H,1-3H3", "smiles": "CC(c1cc(C)ccc1C)[S](=O)(=O)c2cccc[n+]2[O-]"}, {"compound_id": 3460226, "pref_name": "3,3'-(1,4-PHENYLENEBIS(METHYLENE))BIS(1-DECYLBENZIMIDAZOLIUM)DIBROMIDE", "inchikey": "WQPWMTYGYFCXHR-UHFFFAOYSA-L", "inchi": "InChI=1S/C42H60N4.2BrH/c1-3-5-7-9-11-13-15-21-31-43-35-45(41-25-19-17-23-39(41)43)33-37-27-29-38(30-28-37)34-46-36-44(40-24-18-20-26-42(40)46)32-22-16-14-12-10-8-6-4-2;;/h17-20,23-30,35-36H,3-16,21-22,31-34H2,1-2H3;2*1H/q+2;;/p-2", "smiles": "[Br-].[Br-].CCCCCCCCCCn1c[n+](Cc2ccc(C[n+]3cn(CCCCCCCCCC)c4ccccc34)cc2)c5ccccc15"}, {"compound_id": 3249379, "pref_name": "2,2'-(HEXANE-1,6-DIYLBIS(THIO))BISETHANOL", "inchikey": "TUWUPOYDYIRWEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2S2/c11-5-9-13-7-3-1-2-4-8-14-10-6-12/h11-12H,1-10H2", "smiles": "OCCSCCCCCCSCCO"}, {"compound_id": 3451685, "pref_name": "3-CHLORO-4-(2-MERCAPTOQUINOLIN-3-YL)-1-(2-NITROPHENYL)AZETIDIN-2-ONE", "inchikey": "OZFLQFKFMRZOMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3O3S/c19-15-16(11-9-10-5-1-2-6-12(10)20-17(11)26)21(18(15)23)13-7-3-4-8-14(13)22(24)25/h1-9,15-16H,(H,20,26)", "smiles": "[O-][N+](=O)c1ccccc1N2C(C(Cl)C2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3216098, "pref_name": "[1,1'-BIPHENYL]-4-OL, 4'-(1,1-DIMETHYLETHYL)-", "inchikey": "NXIXRLZJEZGKGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O/c1-16(2,3)14-8-4-12(5-9-14)13-6-10-15(17)11-7-13/h4-11,17H,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)c1ccc(O)cc1"}, {"compound_id": 3219103, "pref_name": "2-ETHYL-1,3-HEXANEDIOL", "inchikey": "RWLALWYNXFYRGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3", "smiles": "CCCC(O)C(CC)CO"}, {"compound_id": 3236852, "pref_name": "4-CHLOROPHENYLHYDRAZINE", "inchikey": "XXNOGQJZAOXWAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2", "smiles": "NNc1ccc(Cl)cc1"}, {"compound_id": 3194878, "pref_name": "DISODIUM 3,3'-[CARBONYLBIS[IMINO(5-METHOXY-2-METHYL-4,1-PHENYLENE)AZO]]BIS[BENZENESULPHONATE]", "inchikey": "ZIHNAPIDRXJQKX-UHFFFAOYSA-L", "inchi": "InChI=1/C29H28N6O9S2.2Na/c1-17-11-25(27(43-3)15-23(17)34-32-19-7-5-9-21(13-19)45(37,38)39)30-29(36)31-26-12-18(2)24(16-28(26)44-4)35-33-20-8-6-10-22(14-20)46(40,41)42;;/h5-16H,1-4H3,(H2,30,31,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC(=C(N=NC2=CC=CC(=C2)S(=O)(=O)[O-])C=C1OC)C)NC3=CC(=C(N=NC4=CC=CC(=C4)S(=O)(=O)[O-])C=C3OC)C"}, {"compound_id": 3244877, "pref_name": "TOLUENE-4-SULPHONANILIDE", "inchikey": "VLVCWODDMDGANW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3", "smiles": "O=S(=O)(NC=1C=CC=CC1)C2=CC=C(C=C2)C"}, {"compound_id": 3212346, "pref_name": "N,N''-(METHYL-M-PHENYLENE)BIS(N'-BENZYLUREA)", "inchikey": "SYAYKVXCNYJZJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N4O2/c1-17-20(26-22(28)24-15-18-9-4-2-5-10-18)13-8-14-21(17)27-23(29)25-16-19-11-6-3-7-12-19/h2-14H,15-16H2,1H3,(H2,24,26,28)(H2,25,27,29)", "smiles": "CC1=C(NC(=O)NCC2=CC=CC=C2)C=CC=C1NC(=O)NCC1=CC=CC=C1"}, {"compound_id": 3245777, "pref_name": "ENSULIZOLE", "inchikey": "UVCJGUGAGLDPAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)", "smiles": "C1=CC=C(C=C1)C2=NC3=C(N2)C=CC(=C3)S(=O)(=O)O"}, {"compound_id": 3452867, "pref_name": "4-AMINO-N'-[1-(2-BROMOPHENYL)ETHYLIDENE]BUTANEHYDRAZIDE", "inchikey": "PQIWDOBNHRCXGC-DHDCSXOGSA-N", "inchi": "InChI=1S/C12H16BrN3O/c1-9(10-5-2-3-6-11(10)13)15-16-12(17)7-4-8-14/h2-3,5-6H,4,7-8,14H2,1H3,(H,16,17)/b15-9-", "smiles": "C\\C(=N\\NC(=O)CCCN)\\c1ccccc1Br"}, {"compound_id": 3437177, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(THIOCHROMAN-4-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "IFEWIHCDJSZRTC-GDERYSGFSA-N", "inchi": "InChI=1S/C19H21N5O4S/c25-7-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-11-5-6-29-13-4-2-1-3-10(11)13/h1-4,8-9,11-12,15-16,19,25-27H,5-7H2,(H,20,21,23)/t11?,12-,15-,16-,19-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCSc5ccccc45)ncnc23"}, {"compound_id": 3243041, "pref_name": "1H-1,2,4-TRIAZOL-3-AMINE, 4,5-DIHYDRO-N,1,4-TRIPHENYL-", "inchikey": "PZJZKXQHZCCGQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3-9-15-19)16-23(20)18-12-6-2-7-13-18/h1-15H,16H2,(H,21,22)", "smiles": "C1N(N=C(Nc2ccccc2)N1c1ccccc1)c1ccccc1"}, {"compound_id": 3242405, "pref_name": "1,1,2,3,3-PENTAMETHYLINDAN-5-OL", "inchikey": "OAZWKUSHEIWQKO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O/c1-9-13(2,3)11-7-6-10(15)8-12(11)14(9,4)5/h6-9,15H,1-5H3", "smiles": "OC1=CC=C2C(=C1)C(C)(C)C(C)C2(C)C"}, {"compound_id": 3435407, "pref_name": "N'-TERT-BUTYL-4-METHYL-N'-(2-NITROBENZOYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "IMZJFHMNNLOFNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5O4S/c1-9-12(25-18-16-9)13(21)17-19(15(2,3)4)14(22)10-7-5-6-8-11(10)20(23)24/h5-8H,1-4H3,(H,17,21)", "smiles": "Cc1nnsc1C(=O)NN(C(=O)c2ccccc2[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 3455605, "pref_name": "5-(3-BENZYLOXYPHENYL)-1-ISOBUTYLIMIDAZOLE", "inchikey": "PZSDKFUCVMBUQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O/c1-16(2)13-22-15-21-12-20(22)18-9-6-10-19(11-18)23-14-17-7-4-3-5-8-17/h3-12,15-16H,13-14H2,1-2H3", "smiles": "CC(C)Cn1cncc1c2cccc(OCc3ccccc3)c2"}, {"compound_id": 3213735, "pref_name": "CARBOCYSTEIN", "inchikey": "GBFLZEXEOZUWRN-VKHMYHEASA-N", "inchi": "InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1", "smiles": "N[C@@H](CSCC(=O)O)C(=O)O"}, {"compound_id": 3206804, "pref_name": "A 19757", "inchikey": "OGXBVBBMMWSZJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO2/c1-2-16-13(15)14(12-8-9-12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3", "smiles": "CCOC(=O)N(Cc1ccccc1)C2CC2"}, {"compound_id": 3426733, "pref_name": "PROPIONALDEHYDE", "inchikey": "NBBJYMSMWIIQGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3", "smiles": "CCC=O"}, {"compound_id": 3449881, "pref_name": "N-DODECYL-4-METHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "HSDGYDZNUHMDIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29Cl3N4/c1-3-4-5-6-7-8-9-10-11-12-13-21-16-23-14(2)22-15(24-16)17(18,19)20/h3-13H2,1-2H3,(H,21,22,23,24)", "smiles": "CCCCCCCCCCCCNc1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3213083, "pref_name": "BIS[P-(DIMETHYLAMINO)PHENYL]METHYL TOLUENESULPHINATE", "inchikey": "KDHYJULAYMXQIW-UHFFFAOYSA-N", "inchi": "InChI=1/C24H28N2O2S/c1-18-8-6-7-9-23(18)29(27)28-24(19-10-14-21(15-11-19)25(2)3)20-12-16-22(17-13-20)26(4)5/h6-17,24H,1-5H3", "smiles": "O=S(OC(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C)C=3C=CC=CC3C"}, {"compound_id": 3459988, "pref_name": "(2Z,4Z)-N-(3-CHLOROPHENYL)-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "AHWOVESRUBTVMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN4S/c1-11-4-2-5-12-8-13-10-20-23-18(24-17(13)22-16(11)12)21-15-7-3-6-14(19)9-15/h2-10H,1H3,(H,21,23)", "smiles": "Cc1cccc2cc3C=NN=C(Nc4cccc(Cl)c4)Sc3nc12"}, {"compound_id": 3246416, "pref_name": "S-OXIDE CYAMEMAZINE", "inchikey": "KCPHNCFJFKSBMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3OS/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)24(23)19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3", "smiles": "CC(CN(C)C)CN1c2ccccc2S(=O)c2ccc(cc12)C#N"}, {"compound_id": 3218261, "pref_name": "EINECS 310-163-2", "inchikey": "WWWZTNFXUQCUDS-JBQZZDHSSA-L", "inchi": "InChI=1S/C23H29ClN12/c1-32(19-9-6-17(7-10-19)26-28-22-30-35(4)15-33(22)2)13-12-25-21-11-8-18(14-20(21)24)27-29-23-31-36(5)16-34(23)3/h6-11,14-16,25H,12-13H2,1-5H3/q+2/b28-26+,29-27+", "smiles": "[O-]S([O-])(=O)=O.CN(CCNC1=C(Cl)C=C(C=C1)N=NC1=NN(C)C=[N+]1C)C1=CC=C(C=C1)N=NC1=NN(C)C=[N+]1C"}, {"compound_id": 3251248, "pref_name": "PROPANEDIOIC ACID, DIBUTYL-, DIETHYL ESTER", "inchikey": "WHKKUUPZLWUOIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5-12H2,1-4H3", "smiles": "CCCCC(CCCC)(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3216322, "pref_name": "O-AMINOAZOTOLUENE", "inchikey": "PFRYFZZSECNQOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3", "smiles": "CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C"}, {"compound_id": 3219991, "pref_name": "BIS(PENTANE-2,4-DIONATO-O,O)NICKEL", "inchikey": "SHWZFQPXYGHRKT-FDGPNNRMSA-N", "inchi": "InChI=1S/2C5H8O2.Ni/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/b2*4-3-;", "smiles": "[Ni]|1|2(|[O]C(=CC(=[OH]|1)C)C)|[O]C(=CC(=[OH]|2)C)C"}, {"compound_id": 3221319, "pref_name": "ISOOCTYL MYRISTATE", "inchikey": "HMRWHRBSEMHEFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22(23)24-20-17-14-15-18-21(2)3/h21H,4-20H2,1-3H3", "smiles": "CCCCCCCCCCCCCC(=O)OCCCCCC(C)C"}, {"compound_id": 3222472, "pref_name": "2-PROPEN-1-AMINE, N-METHYL-", "inchikey": "IOXXVNYDGIXMIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N/c1-3-4-5-2/h3,5H,1,4H2,2H3", "smiles": "CNCC=C"}, {"compound_id": 3205993, "pref_name": "DIBROMOBIS[TRIS(3,5-DIMETHYLPHENYL)PHOSPHINE]COBALT", "inchikey": "XRALRSQLQXKXKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27P/c1-16-7-17(2)11-22(10-16)25(23-12-18(3)8-19(4)13-23)24-14-20(5)9-21(6)15-24/h7-15H,1-6H3", "smiles": "[Co++].[Br-].[Br-].Cc1cc(C)cc(c1)P(c2cc(C)cc(C)c2)c3cc(C)cc(C)c3.Cc4cc(C)cc(c4)P(c5cc(C)cc(C)c5)c6cc(C)cc(C)c6"}, {"compound_id": 3450332, "pref_name": "N-(2,4-DIHYDROXYTHIOBENZOYL)BENZOPHENONE HYDRAZONE", "inchikey": "CFNZAAFDCJTFCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O2S/c23-16-11-12-17(18(24)13-16)20(25)22-21-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,23-24H,(H,22,25)", "smiles": "Oc1ccc(C(=S)NN=C(c2ccccc2)c3ccccc3)c(O)c1"}, {"compound_id": 2321431, "pref_name": "IBERDOMIDE", "inchikey": "IXZOHGPZAQLIBH-NRFANRHFSA-N", "inchi": "InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1", "smiles": "O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1"}, {"compound_id": 3257102, "pref_name": "METHANE, BROMOFLUORO-", "inchikey": "LHMHCLYDBQOYTO-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2BrF/c2-1-3/h1H2", "smiles": "FCBr"}, {"compound_id": 3240197, "pref_name": "NARINGIN", "inchikey": "DFPMSGMNTNDNHN-ZPHOTFPESA-N", "inchi": "InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1", "smiles": "O=C4c5c(O)cc(OC2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO)cc5OC(c3ccc(O)cc3)C4"}, {"compound_id": 3251060, "pref_name": "2-CHLORO-4-IODOTOLUENE", "inchikey": "PJYASWQMTNNSSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClI/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3", "smiles": "Cc1c(Cl)cc(I)cc1"}, {"compound_id": 3195398, "pref_name": "2,4-DICHLOROPENTAN-3-ONE", "inchikey": "XNTVDJIRXYIWQH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8Cl2O/c1-3(6)5(8)4(2)7/h3-4H,1-2H3", "smiles": "O=C(C(Cl)C)C(Cl)C"}, {"compound_id": 3457789, "pref_name": "2-AMINO-5-(2-(4-METHOXYPHENYL)-4-OXOQUINAZOLIN-3(4H)-YL)-5-OXOPENTANOIC ACID", "inchikey": "SSDPVOAXBTUZGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O5/c1-28-13-8-6-12(7-9-13)18-22-16-5-3-2-4-14(16)19(25)23(18)17(24)11-10-15(21)20(26)27/h2-9,15H,10-11,21H2,1H3,(H,26,27)", "smiles": "COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2C(=O)CCC(N)C(=O)O"}, {"compound_id": 2324565, "pref_name": "TOVINONTRINE", "inchikey": "GWGNPYYVGANHRJ-GDBMZVCRSA-N", "inchi": "InChI=1S/C21H26N6O2/c1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15/h2,5-6,9,12,14-16H,3-4,7-8,10-11,13H2,1H3,(H,25,28)/t14-,16-/m1/s1", "smiles": "C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1"}, {"compound_id": 3249146, "pref_name": "MELENGESTROL ACETATE", "inchikey": "UDKABVSQKJNZBH-DWNQPYOZSA-N", "inchi": "InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1", "smiles": "CC(=O)O[C@]1(C(=O)C)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3213802, "pref_name": "BROMO(1-METHYLETHYL)MAGNESIUM", "inchikey": "UCJIVFREPMUZDC-UHFFFAOYSA-M", "inchi": "InChI=1/C3H7.BrH.Mg/c1-3-2;;/h3H,1-2H3;1H;/q;;+1/p-1/rC3H7BrMg/c1-3(2)5-4/h3H,1-2H3", "smiles": "CC(C)[Mg]Br"}, {"compound_id": 3231253, "pref_name": "LAMIFIBAN", "inchikey": "FPKOGTAFKSLZLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O6/c25-22(26)16-3-5-17(6-4-16)23(32)27-20(13-15-1-7-18(29)8-2-15)24(33)28-11-9-19(10-12-28)34-14-21(30)31/h1-8,19-20,29H,9-14H2,(H3,25,26)(H,27,32)(H,30,31)", "smiles": "NC(=N)c1ccc(cc1)C(=O)NC(Cc2ccc(O)cc2)C(=O)N3CCC(CC3)OCC(O)=O"}, {"compound_id": 3453252, "pref_name": "N-(4-DIMETHYLAMINOBENZYLIDENE)-3-CYCLOHEXYLPROPIONIC ACID HYDRAZIDE", "inchikey": "RPAZZBSLEGAVQU-RGEXLXHISA-N", "inchi": "InChI=1S/C18H27N3O/c1-21(2)17-11-8-16(9-12-17)14-19-20-18(22)13-10-15-6-4-3-5-7-15/h8-9,11-12,14-15H,3-7,10,13H2,1-2H3,(H,20,22)/b19-14-", "smiles": "CN(C)c1ccc(\\C=N/NC(=O)CCC2CCCCC2)cc1"}, {"compound_id": 3209928, "pref_name": "PHOSPHOROCHLORIDOTHIOIC ACID, O,O-DIPROPYL ESTER", "inchikey": "GBTKSPPVHLJBFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14ClO2PS/c1-3-5-8-10(7,11)9-6-4-2/h3-6H2,1-2H3", "smiles": "CCCOP(=S)(Cl)OCCC"}, {"compound_id": 3199169, "pref_name": "VITAMIN D3", "inchikey": "QYSXJUFSXHHAJI-YRZJJWOYSA-N", "inchi": "InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1/C[C@@H](O)CCC1=C"}, {"compound_id": 3241246, "pref_name": "4,5-DIHYDROOXAZOLE", "inchikey": "IMSODMZESSGVBE-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5NO/c1-2-5-3-4-1/h3H,1-2H2", "smiles": "N1=COCC1"}, {"compound_id": 3208771, "pref_name": "(R)-ETHYL N-FORMYL-N-(1-PHENYLETHYL)GLYCINE", "inchikey": "BVWIZXLFJOXRPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO3/c1-3-12(13(16)17)14(9-15)10(2)11-7-5-4-6-8-11/h4-10,12H,3H2,1-2H3,(H,16,17)", "smiles": "CCC(N(C=O)C(C)c1ccccc1)C(O)=O"}, {"compound_id": 3455395, "pref_name": "6-(CYCLOHEXYLOXY)-2-HEXYL-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "IDCRWZBPBLXMCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H39NO3/c1-2-3-4-9-14-21-23(25)19(18-24-15-10-6-11-16-24)17-22(27-21)26-20-12-7-5-8-13-20/h17,20-22H,2-16,18H2,1H3", "smiles": "CCCCCCC1OC(OC2CCCCC2)C=C(CN3CCCCC3)C1=O"}, {"compound_id": 3453206, "pref_name": "3-((4-(1-(2-HYDROXYETHYL)-5-NITRO-1H-IMIDAZOL-2-YL)PIPERAZIN-1-YL)METHYL)-5-(PYRIDIN-4-YL)-1,3,4-OXADIAZOLE-2(3H)THIONE", "inchikey": "GKLAELBDMXKEJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N8O4S/c26-10-9-23-14(25(27)28)11-19-16(23)22-7-5-21(6-8-22)12-24-17(30)29-15(20-24)13-1-3-18-4-2-13/h1-4,11,26H,5-10,12H2", "smiles": "OCCn1c(ncc1[N+](=O)[O-])N2CCN(CN3N=C(OC3=S)c4ccncc4)CC2"}, {"compound_id": 3219393, "pref_name": "METHYL [7-HYDROXY-8-[(2-HYDROXY-3,5-DINITROPHENYL)AZO]-1-NAPHTHYL]CARBAMATE", "inchikey": "LYBKPNSXXPPSEH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H13N5O8/c1-31-18(26)19-11-4-2-3-9-5-6-14(24)16(15(9)11)21-20-12-7-10(22(27)28)8-13(17(12)25)23(29)30/h2-8,24-25H,1H3,(H,19,26)", "smiles": "O=C(OC)NC=1C=CC=C2C=CC(O)=C(N=NC=3C=C(C=C(C3O)[N+](=O)[O-])[N+](=O)[O-])C21"}, {"compound_id": 3227443, "pref_name": "ESTRADIOL 17BETA-GLUCURONIDE", "inchikey": "MTKNDAQYHASLID-QXYWQCSFSA-N", "inchi": "InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1", "smiles": "CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O"}, {"compound_id": 3259496, "pref_name": "CHLOROCYCLOPENTADIENE", "inchikey": "GWHRPSOIZQENQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5Cl/c6-5-3-1-2-4-5/h1-5H", "smiles": "ClC1C=CC=C1"}, {"compound_id": 3197426, "pref_name": "PHOSPHINE, (2,4,4-TRIMETHYLPENTYL)-", "inchikey": "WKUJXKQEUURINH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19P/c1-7(6-9)5-8(2,3)4/h7H,5-6,9H2,1-4H3", "smiles": "CC(CP)CC(C)(C)C"}, {"compound_id": 3459315, "pref_name": "3-(3-(7-CHLOROQUINOLIN-4-YLAMINO)PROPYL)-2-(4-(DIMETHYLAMINO)PHENYL)-1,3-THIAZINAN-4-ONE", "inchikey": "CUSAMYAVNSIAII-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27ClN4OS/c1-28(2)19-7-4-17(5-8-19)24-29(23(30)11-15-31-24)14-3-12-26-21-10-13-27-22-16-18(25)6-9-20(21)22/h4-10,13,16,24H,3,11-12,14-15H2,1-2H3,(H,26,27)", "smiles": "CN(C)c1ccc(cc1)C2SCCC(=O)N2CCCNc3ccnc4cc(Cl)ccc34"}, {"compound_id": 3255489, "pref_name": "JACQUINELIN", "inchikey": "SNIFBMIPCYBVSS-LMVZTGKYSA-N", "smiles": "C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C"}, {"compound_id": 3194200, "pref_name": "2,6,11-DODECATRIENAL, 2,6-DIMETHYL-10-METHYLENE-", "inchikey": "NOPLRNXKHZRXHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+", "smiles": "C/C(=CCCC(=C)C=C)/CC/C=C(C)/C=O"}, {"compound_id": 3455715, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(4-CYANO-2-METHYL-6-(1-(N-METHYLSULFAMIMIDOYL)PROPAN-2-YLCARBAMOYL)PHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "QODJTVJJCOAMJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22BrClN8O3S/c1-12-7-14(10-25)8-15(21(33)29-13(2)11-36(26,35)27-3)19(12)30-22(34)17-9-18(23)31-32(17)20-16(24)5-4-6-28-20/h4-9,13H,11H2,1-3H3,(H,29,33)(H,30,34)(H2,26,27,35)", "smiles": "CNS(=N)(=O)CC(C)NC(=O)c1cc(cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)C#N"}, {"compound_id": 3257478, "pref_name": "3-BROMO-A-[[(1,1-DIMETHYLETHYL)AMINO]METHYL]ISOXAZOLE-5-METHANOL", "inchikey": "JBRBWHCVRGURBA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15BrN2O2/c1-9(2,3)11-5-6(13)7-4-8(10)12-14-7/h4,6,11,13H,5H2,1-3H3", "smiles": "CC(C)(C)NCC(O)c1onc(Br)c1"}, {"compound_id": 3448539, "pref_name": "3-((3,5-DICHLOROPHENYLAMINO)METHYL)-4-METHYLFURAN-2,5-DIONE", "inchikey": "CVEXHGOACCVXND-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO3/c1-6-10(12(17)18-11(6)16)5-15-9-3-7(13)2-8(14)4-9/h2-4,15H,5H2,1H3", "smiles": "CC1=C(CNc2cc(Cl)cc(Cl)c2)C(=O)OC1=O"}, {"compound_id": 3256427, "pref_name": "2-OXO-4-PHENYLBUTYRIC ACID", "inchikey": "PPKAIMDMNWBOKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)", "smiles": "OC(=O)C(=O)CCc1ccccc1"}, {"compound_id": 3452974, "pref_name": "N-(4-NITRO-PHENYL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "MEZMIOOUIZDSPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12N4O6S/c24-16(20-12-5-7-13(8-6-12)23(26)27)10-30-19-22-21-17(29-19)14-9-11-3-1-2-4-15(11)28-18(14)25/h1-9H,10H2,(H,20,24)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)CSc2oc(nn2)C3=Cc4ccccc4OC3=O)cc1"}, {"compound_id": 3457795, "pref_name": "O-BENZOYL-N'-[(1E)-PHENYLMETHYLIDENE]BENZOHYDRAZIDE", "inchikey": "SKNVGYZJCXLRCQ-PXLXIMEGSA-N", "inchi": "InChI=1S/C21H16N2O2/c24-20(17-11-5-2-6-12-17)18-13-7-8-14-19(18)21(25)23-22-15-16-9-3-1-4-10-16/h1-15H,(H,23,25)/b22-15+", "smiles": "O=C(N\\N=C\\c1ccccc1)c2ccccc2C(=O)c3ccccc3"}, {"compound_id": 3440912, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)CYANAMIDE", "inchikey": "QNSLBNMSETUZJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClN5/c11-9-2-1-8(5-14-9)6-16-4-3-13-10(16)15-7-12/h1-2,5H,3-4,6H2,(H,13,15)", "smiles": "Clc1ccc(CN2CCN/C/2=N\\C#N)cn1"}, {"compound_id": 3202241, "pref_name": "ETHYLENE BROMOACETATE", "inchikey": "WGHAPLWNJPAJDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8Br2O4/c7-3-5(9)11-1-2-12-6(10)4-8/h1-4H2", "smiles": "BrCC(=O)OCCOC(=O)CBr"}, {"compound_id": 2322321, "pref_name": "ENCALERET", "inchikey": "UNFHDRVFEQPUEL-DENIHFKCSA-N", "inchi": "InChI=1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1", "smiles": "Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O"}, {"compound_id": 3212764, "pref_name": "N-((O-TOLYL)METHYL)PROPANE-1,3-DIAMINE", "inchikey": "BOIHMOWQNFKVCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2/c1-10-5-2-3-6-11(10)9-13-8-4-7-12/h2-3,5-6,13H,4,7-9,12H2,1H3", "smiles": "Cc1c(CNCCCN)cccc1"}, {"compound_id": 3214349, "pref_name": "N-BENZYLIDENEANILINE N-OXIDE", "inchikey": "ZEAUJQWDPKRESH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11NO/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H", "smiles": "[O-][N+](=CC=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3434874, "pref_name": "2-EXO-T-BUTYLACETOXY-1,4-CINEOLE", "inchikey": "QCDICBISCCRNHA-DAXOMENPSA-N", "inchi": "InChI=1S/C16H28O3/c1-11(2)16-8-7-15(6,19-16)12(9-16)18-13(17)10-14(3,4)5/h11-12H,7-10H2,1-6H3/t12-,15-,16-/m1/s1", "smiles": "CC(C)[C@]12CC[C@@](C)(O1)[C@@H](C2)OC(=O)CC(C)(C)C"}, {"compound_id": 3431973, "pref_name": "SID47202345 ", "inchikey": "KBPRAAWPBQZBRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O/c1-16(2,3)14-5-7-15(8-6-14)19-12-4-10-18-11-9-17-13-18/h5-9,11,13H,4,10,12H2,1-3H3", "smiles": "CC(C)(C)c1ccc(OCCCn2ccnc2)cc1"}, {"compound_id": 3258939, "pref_name": "BISMUTH", "inchikey": "BPBOBPIKWGUSQG-UHFFFAOYSA-N", "inchi": "InChI=1S/Bi", "smiles": "[Bi]"}, {"compound_id": 3203736, "pref_name": "BENZENE, 1,1'-SULFONYLBIS[3-AZIDO-", "inchikey": "LHCUYYJTVIYFEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N6O2S/c13-17-15-9-3-1-5-11(7-9)21(19,20)12-6-2-4-10(8-12)16-18-14/h1-8H", "smiles": "[N-]=[N+]=Nc1cc(ccc1)S(=O)(=O)c1cc(ccc1)N=[N+]=[N-]"}, {"compound_id": 3237319, "pref_name": "HEXACHLOROCYCLOPENTENE", "inchikey": "OSRFTCIVMWPVNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2Cl6/c6-1-2(7)4(9)5(10,11)3(1)8/h1,3H", "smiles": "ClC1C(Cl)C(Cl)(Cl)C(Cl)=C1Cl"}, {"compound_id": 3199532, "pref_name": "2-ETHYLADIPIC ACID", "inchikey": "FANBESOFXBDQSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)", "smiles": "CCC(CCCC(O)=O)C(O)=O"}, {"compound_id": 3195685, "pref_name": "DISODIUM 6,6'-DICHLORO-4,4'-DIMETHYL[2,2'-BIBENZO[B]THIOPHENE]-3,3'-DIYL DISULPHATE", "inchikey": "QXZGOSYDLJGDML-UHFFFAOYSA-L", "inchi": "InChI=1/C18H12Cl2O8S4.2Na/c1-7-3-9(19)5-11-13(7)15(27-31(21,22)23)17(29-11)18-16(28-32(24,25)26)14-8(2)4-10(20)6-12(14)30-18;;/h3-6H,1-2H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])OC1=C(SC2=CC(Cl)=CC(=C21)C)C=3SC4=CC(Cl)=CC(=C4C3OS(=O)(=O)[O-])C"}, {"compound_id": 3215915, "pref_name": "BENZENESULFONIC ACID, 4-[ETHYL(PHENYLMETHYL)AMINO]-", "inchikey": "OZBLZWHUFCFATD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO3S/c1-2-16(12-13-6-4-3-5-7-13)14-8-10-15(11-9-14)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)", "smiles": "CCN(Cc1ccccc1)c1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3210700, "pref_name": "5-((4-(DIMETHYLAMINO)PHENYL)METHYLENE)-1,3-DIMETHYLBARBITURIC ACID", "inchikey": "RRRGNIDYMUNGFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O3/c1-16(2)11-7-5-10(6-8-11)9-12-13(19)17(3)15(21)18(4)14(12)20/h5-9H,1-4H3", "smiles": "CN(C)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1"}, {"compound_id": 3193208, "pref_name": "ISONONANOIC ACID, BUTYL ESTER", "inchikey": "KDRCJAKUDFVQLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-4-5-11-15-13(14)10-8-6-7-9-12(2)3/h12H,4-11H2,1-3H3", "smiles": "CCCCOC(=O)CCCCCC(C)C"}, {"compound_id": 3460879, "pref_name": "(E)-3-(2-BROMO-3,4-DIMETHOXYPHENYL)ACRYLALDEHYDE", "inchikey": "DFWSFCJHLNVGJL-ONEGZZNKSA-N", "inchi": "InChI=1S/C11H11BrO3/c1-14-9-6-5-8(4-3-7-13)10(12)11(9)15-2/h3-7H,1-2H3/b4-3+", "smiles": "COc1ccc(\\C=C\\C=O)c(Br)c1OC"}, {"compound_id": 3439919, "pref_name": "TOLUENE-4-SULFONIC ACID 4-(3-BROMO-BENZYLAMINO)-PHENYLESTER", "inchikey": "XVSXBUGYBVZJFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18BrNO3S/c1-15-5-11-20(12-6-15)26(23,24)25-19-9-7-18(8-10-19)22-14-16-3-2-4-17(21)13-16/h2-13,22H,14H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(NCc3cccc(Br)c3)cc2"}, {"compound_id": 3207396, "pref_name": "DODECANOIC ACID, 3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPYL ESTER", "inchikey": "ZJLATTXAOOPYRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O5/c1-2-3-4-5-6-7-8-9-10-11-16(21)22-15-17(12-18,13-19)14-20/h18-20H,2-15H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCC(CO)(CO)CO"}, {"compound_id": 3205720, "pref_name": "5-[[4-CHLORO-6-[(3-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[[4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, SODIUM SALT", "inchikey": "ZRXRACPUMHCGPL-UHFFFAOYSA-J", "smiles": "[Na+].[Na+].[Na+].[Na+].Oc1c(N=Nc2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(cc(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c12)S([O-])(=O)=O)S([O-])(=O)=O"}, {"compound_id": 3442029, "pref_name": "3-((2,4-DIETHOXYPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "NABDPXINKGPAJO-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H23NO5/c1-5-23-12-7-8-13(15(9-12)24-6-2)17(21)16-14(20)10-19(11(3)4)18(16)22/h7-9,11,21H,5-6,10H2,1-4H3/b17-16-", "smiles": "CCOc1ccc(\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O)c(OCC)c1"}, {"compound_id": 3201862, "pref_name": "PENTAGESTRON", "inchikey": "RBFQPFFCDLXWQK-UXUCURBISA-N", "inchi": "InChI=1S/C26H38O3/c1-17(27)26(28)15-12-23-21-9-8-18-16-20(29-19-6-4-5-7-19)10-13-24(18,2)22(21)11-14-25(23,26)3/h8,16,19,21-23,28H,4-7,9-15H2,1-3H3/t21-,22+,23+,24+,25+,26+/m1/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)OC5CCCC5"}, {"compound_id": 3215848, "pref_name": "NONAN-1-OIC ANHYDRIDE", "inchikey": "PBBAFLCORNAZCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O3/c1-3-5-7-9-11-13-15-17(19)21-18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCC(=O)OC(=O)CCCCCCCC"}, {"compound_id": 3194136, "pref_name": "3-(TRICHLOROSILYL)PROPYL METHACRYLATE", "inchikey": "DOGMJCPBZJUYGB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11Cl3O2Si/c1-6(2)7(11)12-4-3-5-13(8,9)10/h1,3-5H2,2H3", "smiles": "O=C(OCCC[Si](Cl)(Cl)Cl)C(=C)C"}, {"compound_id": 3432931, "pref_name": "ACEPHATE", "inchikey": "YASYVMFAVPKPKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)", "smiles": "COP(=O)(NC(=O)C)SC"}, {"compound_id": 3215593, "pref_name": "2-NITRO-4-(TRIFLUOROMETHYL)BENZENETHIOL", "inchikey": "HUJMWBOFGAQSMR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F3NO2S/c8-7(9,10)4-1-2-6(14)5(3-4)11(12)13/h1-3,14H", "smiles": "O=[N+]([O-])C1=CC(=CC=C1S)C(F)(F)F"}, {"compound_id": 2127537, "pref_name": "NICORANDIL", "inchikey": "LBHIOVVIQHSOQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)", "smiles": "O=C(NCCO[N+](=O)[O-])c1cccnc1"}, {"compound_id": 3460600, "pref_name": "4-(4-(3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYLTHIO)-N-METHYLPICOLINAMIDE", "inchikey": "LIRQPNOKNKKMQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClF3N4OS2/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)", "smiles": "CNC(=O)c1cc(Sc2ccc(NC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1"}, {"compound_id": 3219649, "pref_name": "A-CYCLOPROPYL-A-4-DIMETHYLBENZYL ALCOHOL", "inchikey": "IJYCFWNBUFSFNP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-9-3-5-10(6-4-9)12(2,13)11-7-8-11/h3-6,11,13H,7-8H2,1-2H3", "smiles": "OC(C1=CC=C(C=C1)C)(C)C2CC2"}, {"compound_id": 3202138, "pref_name": "N-[3-(DIMETHYLAMINO)PROPYL]DOCOS-13-ENAMIDE", "inchikey": "AOKZLBCDXJYXOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H54N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)28-25-23-26-29(2)3/h11-12H,4-10,13-26H2,1-3H3,(H,28,30)", "smiles": "CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCN(C)C"}, {"compound_id": 3441371, "pref_name": "CIS-RAC-4-(2-(ISOPENTYLOXY)ETHYL)-3-(NONYLOXY)CYCLOPENT-1-ENE", "inchikey": "RARONMVSEDXYIY-SFTDATJTSA-N", "inchi": "InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-16-23-21-13-11-12-20(21)15-18-22-17-14-19(2)3/h11,13,19-21H,4-10,12,14-18H2,1-3H3/t20-,21-/m0/s1", "smiles": "CCCCCCCCCO[C@H]1C=CC[C@H]1CCOCCC(C)C"}, {"compound_id": 3249526, "pref_name": "2-METHYLPROPYL 1-METHYL-4-(4-METHYL-3-PENTENYL)CYCLOHEX-3-ENE-1-CARBOXYLATE", "inchikey": "CBAABHLYEHHMIM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O2/c1-14(2)7-6-8-16-9-11-18(5,12-10-16)17(19)20-13-15(3)4/h7,9,15H,6,8,10-13H2,1-5H3", "smiles": "O=C(OCC(C)C)C1(C)CC=C(CCC=C(C)C)CC1"}, {"compound_id": 3443792, "pref_name": "3-(1H-BENZO[D][1,2,3]TRIAZOL-1-YL)-1-OXO-1-P-TOLYLPROPAN-2-YL NICOTINATE", "inchikey": "PFUGFAOKXOBJFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N4O3/c1-15-8-10-16(11-9-15)21(27)20(29-22(28)17-5-4-12-23-13-17)14-26-19-7-3-2-6-18(19)24-25-26/h2-13,20H,14H2,1H3", "smiles": "Cc1ccc(cc1)C(=O)C(Cn2nnc3ccccc23)OC(=O)c4cccnc4"}, {"compound_id": 3227582, "pref_name": "3-CHLORO-6-ISOTHIOCYANATOTOLUENE", "inchikey": "XTYLRVPBHHRTMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3", "smiles": "Cc1c(ccc(Cl)c1)N=C=S"}, {"compound_id": 3430111, "pref_name": "2-(4-AMINOPHENOXY)-5-HEXYLPHENOL", "inchikey": "ZURCHSRLJXKILX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO2/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)21-16-10-8-15(19)9-11-16/h7-13,20H,2-6,19H2,1H3", "smiles": "CCCCCCc1ccc(Oc2ccc(N)cc2)c(O)c1"}, {"compound_id": 3261261, "pref_name": "BUCLADESINE", "inchikey": "CJGYSWNGNKCJSB-YVLZZHOMSA-N", "inchi": "InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15+,18+/m0/s1", "smiles": "CCCC(=O)Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1OC(=O)CCC"}, {"compound_id": 3210021, "pref_name": "1-(2-AMINOETHYL)-2-(DIMETHYLHEPTYL)-4,5-DIHYDRO-3-(2-HYDROXYETHYL)-1H-IMIDAZOLIUM CHLORIDE", "inchikey": "LPNNGMJEMGWTLS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H35N3O.ClH/c1-4-5-6-7-8-16(2,3)15-18(10-9-17)11-12-19(15)13-14-20;/h15,20H,4-14,17H2,1-3H3;1H", "smiles": "[Cl-].OCCN1CC[NH+](CCN)C1C(C)(C)CCCCCC"}, {"compound_id": 3243842, "pref_name": "CLOFENAMIC ACID", "inchikey": "JONFYSWOLCTYFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2NO2/c14-9-5-3-7-11(12(9)15)16-10-6-2-1-4-8(10)13(17)18/h1-7,16H,(H,17,18)", "smiles": "OC(=O)c1ccccc1Nc1cccc(Cl)c1Cl"}, {"compound_id": 3453757, "pref_name": "4-CHLORO-1,3-DIMETHYL-N-(4-(TRIFLUOROMETHYL)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "CSNMIVNUAUVZFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClF3N3O/c1-8-11(15)12(21(2)20-8)13(22)19-7-9-3-5-10(6-4-9)14(16,17)18/h3-6H,7H2,1-2H3,(H,19,22)", "smiles": "Cc1nn(C)c(C(=O)NCc2ccc(cc2)C(F)(F)F)c1Cl"}, {"compound_id": 3211364, "pref_name": "1,3,5-TRICHLORO-2,4,6-TRIFLUOROBENZENE", "inchikey": "QPXZZPSKCVNHFW-UHFFFAOYSA-N", "inchi": "InChI=1/C6Cl3F3/c7-1-4(10)2(8)6(12)3(9)5(1)11", "smiles": "FC=1C(Cl)=C(F)C(Cl)=C(F)C1Cl"}, {"compound_id": 3243404, "pref_name": "C13-AE4S", "inchikey": "WNCBVFJYAHNHDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-25-14-15-26-16-17-27-18-19-28-20-21-29-30(22,23)24/h2-21H2,1H3,(H,22,23,24)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3433480, "pref_name": "(E)-DIPROPYL(3-(BENZYLAMINO)-2-CYANO-1-(METHYLTHIO)-3-OXOPROP-1-ENYLAMINO)(PHENYL)METHYLPHOSPHONATE", "inchikey": "PUQBNDUKABMZJY-YYDJUVGSSA-N", "inchi": "InChI=1S/C25H32N3O4PS/c1-4-16-31-33(30,32-17-5-2)24(21-14-10-7-11-15-21)28-25(34-3)22(18-26)23(29)27-19-20-12-8-6-9-13-20/h6-15,24,28H,4-5,16-17,19H2,1-3H3,(H,27,29)/b25-22+", "smiles": "CCCOP(=O)(OCCC)C(N\\C(=C(\\C#N)/C(=O)NCc1ccccc1)\\SC)c2ccccc2"}, {"compound_id": 3433319, "pref_name": "3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-6-(TRICHLOROMETHYL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "AJJFYSYXUHCPMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3N6S2/c1-2-3(18-15-11-2)4-12-13-6-16(4)14-5(17-6)7(8,9)10/h6,13H,1H3", "smiles": "Cc1nnsc1C2=NNC3SC(=NN23)C(Cl)(Cl)Cl"}, {"compound_id": 3230656, "pref_name": "2'-METHYLBENZANILIDE", "inchikey": "BSASAHDKONAXQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-11-7-5-6-10-13(11)15-14(16)12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16)", "smiles": "Cc1c(NC(=O)c2ccccc2)cccc1"}, {"compound_id": 2123632, "pref_name": "DESOXYCORTICOSTERONE ACETATE", "inchikey": "VPGRYOFKCNULNK-ACXQXYJUSA-N", "inchi": "InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3453121, "pref_name": "2-BROMO-N-[2-(2-CHLOROPHENYL)-4-OXO-1,3-THIAZOLIDIN-3-YL]-5-METHOXYBENZAMIDE", "inchikey": "BVIBVRVHQQEKFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrClN2O3S/c1-24-10-6-7-13(18)12(8-10)16(23)20-21-15(22)9-25-17(21)11-4-2-3-5-14(11)19/h2-8,17H,9H2,1H3,(H,20,23)", "smiles": "COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)c3ccccc3Cl"}, {"compound_id": 3240775, "pref_name": "2-PYRIMIDINAMINE, 4,6-DIMETHOXY-", "inchikey": "LVFRCHIUUKWBLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)", "smiles": "COc1cc(OC)nc(N)n1"}, {"compound_id": 3456262, "pref_name": "2-(4-METHOXYPHENYL)-5-((4-NITROPHENOXY)METHYL)-7H-[1,3,4]OXADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE", "inchikey": "RFEHIMFJTPCLCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N5O5S/c1-26-13-6-2-11(3-7-13)16-21-22-15(19-17(29)20-18(22)28-16)10-27-14-8-4-12(5-9-14)23(24)25/h2-9H,10H2,1H3", "smiles": "COc1ccc(cc1)C2=NN3C(=NC(=S)N=C3O2)COc4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3445895, "pref_name": "3,5-BIS-[BETA-(5-{4-CHLORO-PHENYLAZO}-4-HYDROXY-3-METHOXY-PHENYL)-ETHYNYL]-2-HYDROXY-METHYL-PYRAZOLE", "inchikey": "IWRYWPKEYYYAFU-RFESYAQKSA-N", "inchi": "InChI=1S/C34H28Cl2N6O5/c1-46-31-17-21(15-29(33(31)44)39-37-25-10-5-23(35)6-11-25)3-9-27-19-28(42(20-43)41-27)14-4-22-16-30(34(45)32(18-22)47-2)40-38-26-12-7-24(36)8-13-26/h3-19,43-45H,20H2,1-2H3/b9-3+,14-4+,39-37+,40-38+", "smiles": "COc1cc(\\C=C\\c2cc(\\C=C\\c3cc(OC)c(O)c(c3)N=Nc4ccc(Cl)cc4)n(CO)n2)cc(N=Nc5ccc(Cl)cc5)c1O"}, {"compound_id": 3243510, "pref_name": "2,3,5-TRICHLORO-4-(PROPYLTHIO)PYRIDINE", "inchikey": "AJXXZBRIJJPKSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl3NS/c1-2-3-13-7-5(9)4-12-8(11)6(7)10/h4H,2-3H2,1H3", "smiles": "CCCSc1c(Cl)cnc(Cl)c1Cl"}, {"compound_id": 3206034, "pref_name": "METHYL 2,4-DICHLORO-3-OXOBUTYRATE", "inchikey": "UTBKSYHAYRTIIN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6Cl2O3/c1-10-5(9)4(7)3(8)2-6/h4H,2H2,1H3", "smiles": "O=C(OC)C(Cl)C(=O)CCl"}, {"compound_id": 3246126, "pref_name": "ETHANONE, 1-(3-CHLOROPHENYL)-", "inchikey": "UUWJBXKHMMQDED-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3", "smiles": "CC(=O)c1cccc(Cl)c1"}, {"compound_id": 3242325, "pref_name": "9-FLUORO-11\u00df,17,21-TRIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-(3,3-DIMETHYLBUTYRATE)", "inchikey": "PQVDYPCHUGFHAR-PKWREOPISA-N", "inchi": "InChI=1/C28H39FO6/c1-16-11-20-19-8-7-17-12-18(30)9-10-25(17,5)27(19,29)21(31)13-26(20,6)28(16,34)22(32)15-35-23(33)14-24(2,3)4/h9-10,12,16,19-21,31,34H,7-8,11,13-15H2,1-6H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)CC(C)(C)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3242216, "pref_name": "URAMIL", "inchikey": "PSQZLWHRJMYZHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O3/c5-1-2(8)6-4(10)7-3(1)9/h1H,5H2,(H2,6,7,8,9,10)", "smiles": "NC1C(=O)NC(=O)NC1=O"}, {"compound_id": 3448323, "pref_name": "6-BROMO-7-ETHYL-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "SUCWKEBEXAAQHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9BrN2O2/c1-2-7-9(14)10-11(13(18)12(7)17)16-6-4-3-5-8(16)15-10/h3-6H,2H2,1H3", "smiles": "CCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3450902, "pref_name": "6-(4''-CHLOROPHENYL)-4-(4'-FLUOROPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "FOHCPSNEVJTMAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClFN2S/c17-12-5-1-10(2-6-12)14-9-15(20-16(21)19-14)11-3-7-13(18)8-4-11/h1-9,15H,(H2,19,20,21)", "smiles": "Fc1ccc(cc1)C2NC(=S)NC(=C2)c3ccc(Cl)cc3"}, {"compound_id": 3454449, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-2-METHYLPROPANAMIDE", "inchikey": "JIEBHIBKPCHPMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN2O/c1-9(10-4-6-11(14)7-5-10)16-12(17)13(2,3)8-15/h4-7,9H,1-3H3,(H,16,17)", "smiles": "CC(NC(=O)C(C)(C)C#N)c1ccc(Cl)cc1"}, {"compound_id": 3459034, "pref_name": "BENZALDEHYDE-THIOSEMICARBAZONE", "inchikey": "UYHCMAZIKNVDSX-POHAHGRESA-N", "inchi": "InChI=1S/C8H9N3S/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)/b10-6-", "smiles": "NC(=S)N\\N=C/c1ccccc1"}, {"compound_id": 3457199, "pref_name": "3-(1-PHENYLETHENYL)PYRIDINE", "inchikey": "AAEOSEDYHVWUIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N/c1-11(12-6-3-2-4-7-12)13-8-5-9-14-10-13/h2-10H,1H2", "smiles": "C=C(c1ccccc1)c2cccnc2"}, {"compound_id": 3254152, "pref_name": "TILETAMINE", "inchikey": "QAXBVGVYDCAVLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3", "smiles": "CCNC1(CCCCC1=O)C2=CC=CS2"}, {"compound_id": 3241193, "pref_name": "3,7-DIHYDROXY-3P,4P-DIMETHOXYFLAVONE", "inchikey": "LTSJJOKAWSCMBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3", "smiles": "COc1ccc(cc1OC)c1c(c(=O)c2ccc(cc2o1)O)O"}, {"compound_id": 3252167, "pref_name": "CYCLOOCTANOL", "inchikey": "FHADSMKORVFYOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c9-8-6-4-2-1-3-5-7-8/h8-9H,1-7H2", "smiles": "OC1CCCCCCC1"}, {"compound_id": 3237656, "pref_name": "3-AMINO-7-[(2,4-DIAMINOPHENYL)AZO]-2,8-DIMETHYL-5-PHENYLPHENAZINIUM CHLORIDE", "inchikey": "YSQYZEMKAREMTM-UHFFFAOYSA-N", "inchi": "InChI=1/C26H23N7.ClH/c1-15-10-23-25(13-19(15)28)33(18-6-4-3-5-7-18)26-14-22(16(2)11-24(26)30-23)32-31-21-9-8-17(27)12-20(21)29;/h3-14H,1-2H3,(H5,27,28,29,32);1H", "smiles": "[Cl-].N(=NC1=CC2=C(N=C3C=C(C(N)=CC3=[N+]2C=4C=CC=CC4)C)C=C1C)C5=CC=C(N)C=C5N"}, {"compound_id": 3226719, "pref_name": "BUTOPIPRINE", "inchikey": "MNBLDUWBHRTWEP-UHFFFAOYSA-N", "inchi": "InChI=1/C19H29NO3/c1-2-3-14-22-15-16-23-19(21)18(17-10-6-4-7-11-17)20-12-8-5-9-13-20/h4,6-7,10-11,18H,2-3,5,8-9,12-16H2,1H3", "smiles": "O=C(OCCOCCCC)C(C=1C=CC=CC1)N2CCCCC2"}, {"compound_id": 3204088, "pref_name": "TRICHLOROMETHYLSTANNANE", "inchikey": "BOEGBYDAWIJZGT-UHFFFAOYSA-N", "inchi": "InChI=1/CCl3.Sn/c2-1(3)4;/q;+3/rCCl3Sn/c2-1(3,4)5/q+3", "smiles": "ClC(Cl)(Cl)[Sn]"}, {"compound_id": 3454315, "pref_name": "4-METHYL-N-(1-(4-METHYLPIPERAZIN-1-YL)HEPTYLIDENE)BENZENESULFONAMIDE", "inchikey": "VLFGZJDKXBSJGX-VXPUYCOJSA-N", "inchi": "InChI=1S/C19H31N3O2S/c1-4-5-6-7-8-19(22-15-13-21(3)14-16-22)20-25(23,24)18-11-9-17(2)10-12-18/h9-12H,4-8,13-16H2,1-3H3/b20-19-", "smiles": "CCCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N2CCN(C)CC2"}, {"compound_id": 3219855, "pref_name": "2,4,5-TRIMETHYLPYRIDINE", "inchikey": "MNDSSKADVGDFDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-6-4-8(3)9-5-7(6)2/h4-5H,1-3H3", "smiles": "Cc1cc(C)c(C)cn1"}, {"compound_id": 3431050, "pref_name": "1-(3,5-DIMETHYLPHENYLSULFONYL)-6-METHYL-1H-BENZO[D]IMIDAZOL-2(3H)-ONE ", "inchikey": "GZDOLLSEGONNFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O3S/c1-10-4-5-14-15(9-10)18(16(19)17-14)22(20,21)13-7-11(2)6-12(3)8-13/h4-9H,1-3H3,(H,17,19)", "smiles": "Cc1ccc2NC(=O)N(c2c1)S(=O)(=O)c3cc(C)cc(C)c3"}, {"compound_id": 3257135, "pref_name": "NAPHTHO[1,2-D]THIAZOL-2-AMINE", "inchikey": "FECQXVPRUCCUIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-6H,(H2,12,13)", "smiles": "Nc1nc2c3ccccc3ccc2s1"}, {"compound_id": 3204314, "pref_name": "N,N'-DIMETHYLOXAMIDE", "inchikey": "IPZCJUOJSODZNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O2/c1-5-3(7)4(8)6-2/h1-2H3,(H,5,7)(H,6,8)", "smiles": "CNC(=O)C(=O)NC"}, {"compound_id": 3220959, "pref_name": "3,7-DIMETHYLOCTA-2,6-DIENYL ACETATE", "inchikey": "HIGQPQRQIQDZMP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3", "smiles": "C/C(C)=CCCC(C)=CCOC(C)=O"}, {"compound_id": 3443856, "pref_name": "5-(4-NITROPHENYL)-3-[ANILINOMETHYL]-2,3-DIHYDRO-1,3,4-OXADIAZOLE-2-THIONE", "inchikey": "AFEQMSAZHXUFPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4O3S/c20-19(21)13-8-6-11(7-9-13)14-17-18(15(23)22-14)10-16-12-4-2-1-3-5-12/h1-9,16H,10H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NN(CNc3ccccc3)C(=S)O2"}, {"compound_id": 3457530, "pref_name": "7-METHYL-2-(3-OXO-3H-BENZO[F]CHROMEN-2-YL)-5HCHROMENO[4,3-B]PYRIDIN-5-ONE", "inchikey": "YQISLQAJUNEXGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H15NO4/c1-14-5-4-8-17-23-18(25(28)31-24(14)17)10-11-21(27-23)20-13-19-16-7-3-2-6-15(16)9-12-22(19)30-26(20)29/h2-13H,1H3", "smiles": "Cc1cccc2c1OC(=O)c3ccc(nc23)C4=Cc5c(OC4=O)ccc6ccccc56"}, {"compound_id": 3436083, "pref_name": "3-ETHYL 5-PROPYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "LYCKWJXPIMUUFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClN3O4/c1-5-7-25-17(23)12-10(4)21-9(3)11(16(22)24-6-2)13(12)14-15(18)20-8-19-14/h8,13,21H,5-7H2,1-4H3,(H,19,20)", "smiles": "CCCOC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OCC)C"}, {"compound_id": 3205636, "pref_name": "CULMORIN", "inchikey": "VWMGBHVRRNKOAE-PDMNRUCYSA-N", "inchi": "InChI=1S/C15H26O2/c1-13(2)6-5-7-14(3)10-9(16)8-15(14,4)12(17)11(10)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11+,12?,14-,15-/m1/s1", "smiles": "C[C@@]12CCCC([C@H]3[C@@H]1[C@@H](C[C@@]2(C3O)C)O)(C)C"}, {"compound_id": 3206319, "pref_name": "1-(1,2,3,4,5,6,7,8-OCTAHYDRO-3,8,8-TRIMETHYL-2-NAPHTHYL)ETHAN-1-ONE", "inchikey": "HAHFBXHNLFSASE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-10-8-12-6-5-7-15(3,4)14(12)9-13(10)11(2)16/h10,13H,5-9H2,1-4H3", "smiles": "O=C(C)C1CC2=C(CCCC2(C)C)CC1C"}, {"compound_id": 3262261, "pref_name": "ETHYL 2,2-DIETHOXYACETIMIDATE", "inchikey": "VCJBDFPSHPBLAO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NO3/c1-4-10-7(9)8(11-5-2)12-6-3/h8-9H,4-6H2,1-3H3", "smiles": "N=C(OCC)C(OCC)OCC"}, {"compound_id": 3220985, "pref_name": "2 , 7-DIBROMODIBENZO-P-DIOXIN", "inchikey": "FPZRQZSGNKQNMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br2O2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H", "smiles": "Brc1ccc2Oc3cc(Br)ccc3Oc2c1"}, {"compound_id": 3247739, "pref_name": "2,2,2-TRICHLOROACETAMIDE", "inchikey": "UPQQXPKAYZYUKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl3NO/c3-2(4,5)1(6)7/h(H2,6,7)", "smiles": "NC(=O)C(Cl)(Cl)Cl"}, {"compound_id": 3430058, "pref_name": "5-(4-METHOXYPHENYL)-6-(4-(METHYLTHIO)PHENYL)-2-(TRIFLUOROMETHYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE ", "inchikey": "SZFPLAXUHZUUEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F3N3OS2/c1-26-13-7-3-12(4-8-13)16-15(11-5-9-14(27-2)10-6-11)23-18-25(16)24-17(28-18)19(20,21)22/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)c2c(nc3sc(nn23)C(F)(F)F)c4ccc(SC)cc4"}, {"compound_id": 3455153, "pref_name": "N-(4-(2-CHLORO-1,1,2-TRIFLUOROETHYLSULFONYL)-2,3-DIMETHYLPHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "RVCSBNAOWPJLGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClF5N2O4S/c1-8-9(2)13(31(29,30)18(23,24)16(19)22)7-6-12(8)25-17(28)26-15(27)14-10(20)4-3-5-11(14)21/h3-7,16H,1-2H3,(H2,25,26,27,28)", "smiles": "Cc1c(C)c(ccc1NC(=O)NC(=O)c2c(F)cccc2F)S(=O)(=O)C(F)(F)C(F)Cl"}, {"compound_id": 3210207, "pref_name": "ACETAMIDE, N-[5-(ETHYLAMINO)-2-[[5-(ETHYLTHIO)-1,3,4-THIADIAZOL-2-YL]AZO]-4-METHYLPHENYL]-", "inchikey": "YVYGGPFQLVAPMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N6OS2/c1-5-16-11-8-12(17-10(4)22)13(7-9(11)3)18-19-14-20-21-15(24-14)23-6-2/h7-8,16H,5-6H2,1-4H3,(H,17,22)/b19-18+", "smiles": "CCNc1cc(NC(=O)C)c(cc1C)N=Nc1nnc(SCC)s1"}, {"compound_id": 2127344, "pref_name": "METHYL AMINOLEVULINATE", "inchikey": "YUUAYBAIHCDHHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3", "smiles": "COC(=O)CCC(=O)CN"}, {"compound_id": 3222021, "pref_name": "2-NITROBENZALDEHYDE", "inchikey": "CMWKITSNTDAEDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H", "smiles": "[O-][N+](=O)c1ccccc1C=O"}, {"compound_id": 3437354, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])-3-[N-{(3-CHLORO-2-OXO-4-(2-CHLORO PHENYL)AZETIDINE-1-YL)AMINO}CARBONYL]QUINOLINE", "inchikey": "PSFVNRKCRXLXFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Cl3N4O3/c1-10-8-16(25)28-15-7-6-12-19(17(10)15)27-9-13(21(12)31)22(32)29-30-20(18(26)23(30)33)11-4-2-3-5-14(11)24/h2-9,18,20H,1H3,(H,27,31)(H,29,32)", "smiles": "Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5ccccc5Cl"}, {"compound_id": 3233359, "pref_name": "[1,1'-BIPHENYL]-4-CARBOXYLIC ACID, 4'-HEPTYL-, 4'-CYANO[1,1'-BIPHENYL]-4-YL ESTER", "inchikey": "YTSKNVPWUIOPIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H31NO2/c1-2-3-4-5-6-7-25-8-12-27(13-9-25)29-16-18-31(19-17-29)33(35)36-32-22-20-30(21-23-32)28-14-10-26(24-34)11-15-28/h8-23H,2-7H2,1H3", "smiles": "CCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3245244, "pref_name": "\u0392-ZEARALANOL", "inchikey": "DWTTZBARDOXEAM-JSGCOSHPSA-N", "inchi": "InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1", "smiles": "OC1=C(C(O[C@@H](C)CCC[C@H]2O)=O)C(CCCCC2)=CC(O)=C1"}, {"compound_id": 3212717, "pref_name": "N-DESMETHYLELETRIPTAN", "inchikey": "DZPWTXAGCISGJW-QZTJIDSGSA-N", "inchi": "InChI=1S/C21H26N2O2S/c24-26(25,19-6-2-1-3-7-19)12-10-16-8-9-21-20(13-16)17(15-23-21)14-18-5-4-11-22-18/h1-3,6-9,13,17-18,22-23H,4-5,10-12,14-15H2/t17-,18-/m1/s1", "smiles": "c1ccc(cc1)S(=O)(=O)CCc1ccc2c(c1)[C@H](C[C@H]1CCCN1)CN2"}, {"compound_id": 3433261, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-((6-MORPHOLINOPYRIDAZIN-3-YL)METHYLAMINO)ACRYLATE", "inchikey": "NVWKSEBJFZCFMB-BMRADRMJSA-N", "inchi": "InChI=1S/C18H25N5O4S/c1-3-25-10-11-27-18(24)15(12-19)17(28-2)20-13-14-4-5-16(22-21-14)23-6-8-26-9-7-23/h4-5,20H,3,6-11,13H2,1-2H3/b17-15+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(nn1)N2CCOCC2)\\SC)\\C#N"}, {"compound_id": 3218317, "pref_name": "FLAVONE ACETIC ACID", "inchikey": "TZZNWMJZDWYJAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O4/c18-14-10-15(11-5-2-1-3-6-11)21-17-12(9-16(19)20)7-4-8-13(14)17/h1-8,10H,9H2,(H,19,20)", "smiles": "OC(=O)Cc1cccc2C(=O)C=C(Oc12)c3ccccc3"}, {"compound_id": 3217566, "pref_name": "TRICHLOROTRIS(DIBUTYL SULPHIDE)RHODIUM", "inchikey": "PUEPVAKVGRXGNH-UHFFFAOYSA-K", "inchi": "InChI=1S/3C8H18S.3ClH.Rh/c3*1-3-5-7-9-8-6-4-2;;;;/h3*3-8H2,1-2H3;3*1H;/q;;;;;;+3/p-3", "smiles": "[Cl-].[Cl-].[Cl-].[Rh+3].CCCCSCCCC.CCCCSCCCC.CCCCSCCCC"}, {"compound_id": 3460833, "pref_name": "4-[4-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)BUTYL]AMINO-2,3-DIMETHYL-5,6,7,8-TETRAHYDROTHIENO[2,3-B]QUINOLINE", "inchikey": "MDMNBQJKTKMNTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27N3O2S/c1-15-16(2)31-23-21(15)22(19-11-5-6-12-20(19)27-23)26-13-7-8-14-28-24(29)17-9-3-4-10-18(17)25(28)30/h3-4,9-10H,5-8,11-14H2,1-2H3,(H,26,27)", "smiles": "Cc1sc2nc3CCCCc3c(NCCCCN4C(=O)c5ccccc5C4=O)c2c1C"}, {"compound_id": 3252131, "pref_name": "GIRACODAZOLE", "inchikey": "YILCGOCHVFQMTC-WVZVXSGGSA-N", "inchi": "InChI=1S/C6H11ClN4O/c7-3(1-8)5(12)4-2-10-6(9)11-4/h2-3,5,12H,1,8H2,(H3,9,10,11)/t3-,5+/m0/s1", "smiles": "NC[C@H](Cl)[C@@H](O)c1[nH]c(N)nc1"}, {"compound_id": 3445859, "pref_name": "1-(2-METHOXYPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)THIOUREA", "inchikey": "BTLWCNYUMCHCLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3OS2/c1-23-15-9-5-4-8-14(15)20-18(24)22-19-21-17-13-7-3-2-6-12(13)10-11-16(17)25-19/h2-11H,1H3,(H2,20,21,22,24)", "smiles": "COc1ccccc1NC(=S)Nc2nc3c(ccc4ccccc34)s2"}, {"compound_id": 3226582, "pref_name": "1,4-CYCLOHEXADIENE-1,4-DICARBOXYLIC ACID, 2,5-BIS(PHENYLAMINO)-, DIMETHYL ESTER", "inchikey": "JAWHCRQIVXIBNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O4/c1-27-21(25)17-13-20(24-16-11-7-4-8-12-16)18(22(26)28-2)14-19(17)23-15-9-5-3-6-10-15/h3-12,23-24H,13-14H2,1-2H3", "smiles": "COC(=O)C1=C(CC(=C(C1)Nc1ccccc1)C(=O)OC)Nc1ccccc1"}, {"compound_id": 3247202, "pref_name": "BUTYL PHENYL ETHER", "inchikey": "YFNONBGXNFCTMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3", "smiles": "CCCCOc1ccccc1"}, {"compound_id": 3242371, "pref_name": "2,4-BIS(2-CHLOROPHENYL)-5-(3,4-DIMETHOXYPHENYL)-1H-IMIDAZOLE", "inchikey": "JEIHVVWXQSLCQF-UHFFFAOYSA-N", "inchi": "InChI=1/C23H18Cl2N2O2/c1-28-19-12-11-14(13-20(19)29-2)21-22(15-7-3-5-9-17(15)24)27-23(26-21)16-8-4-6-10-18(16)25/h3-13H,1-2H3,(H,26,27)", "smiles": "ClC=1C=CC=CC1C2=NC(C=3C=CC(OC)=C(OC)C3)=C(N2)C=4C=CC=CC4Cl"}, {"compound_id": 3202610, "pref_name": "DISODIUM 4-(4-((4-METHYLPHENYL)SULPHONYLOXY)PHENYLAZO)-4'-(5-HYDROXY-3-METHYL-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YLAZO)-1,1'-BIPHENYL-3-SULPHONATE", "inchikey": "DBWXHWIECBQPCI-UHFFFAOYSA-L", "inchi": "InChI=1/C35H28N6O10S3.2Na/c1-22-3-16-31(17-4-22)54(49,50)51-29-14-10-27(11-15-29)36-38-32-20-7-25(21-33(32)53(46,47)48)24-5-8-26(9-6-24)37-39-34-23(2)40-41(35(34)42)28-12-18-30(19-13-28)52(43,44)45;;/h3-21,42H,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)N2N=C(C(N=NC=3C=CC(=CC3)C4=CC=C(N=NC5=CC=C(OS(=O)(=O)C6=CC=C(C=C6)C)C=C5)C(=C4)S(=O)(=O)[O-])=C2O)C"}, {"compound_id": 3200748, "pref_name": "1-(4-METHOXYPHENYL)CYCLOPENTANECARBONITRILE", "inchikey": "DOZAMVFROCVJLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO/c1-15-12-6-4-11(5-7-12)13(10-14)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3", "smiles": "COc1ccc(cc1)C1(CCCC1)C#N"}, {"compound_id": 3216212, "pref_name": "4-(O-TOLYLAZO)BENZENE-1,3-DIAMINE MONOHYDROCHLORIDE", "inchikey": "KFWVRNPOOBANAY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14N4.ClH/c1-9-4-2-3-5-12(9)16-17-13-7-6-10(14)8-11(13)15;/h2-8H,14-15H2,1H3;1H", "smiles": "Cl.N(=NC=1C=CC=CC1C)C2=CC=C(N)C=C2N"}, {"compound_id": 3123060, "pref_name": "YIMITASVIR", "inchikey": "CMLNPOWEANUBIB-XIGHHNHFSA-N", "inchi": "InChI=1S/C49H58N8O6/c1-26(2)42(54-48(60)62-5)46(58)56-21-7-9-38(56)44-50-25-37(53-44)29-13-11-28(12-14-29)33-18-19-34(41-32-16-15-31(23-32)40(33)41)30-17-20-35-36(24-30)52-45(51-35)39-10-8-22-57(39)47(59)43(27(3)4)55-49(61)63-6/h11-14,17-20,24-27,31-32,38-39,42-43H,7-10,15-16,21-23H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61)/t31-,32+,38+,39+,42+,43+/m1/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3[C@@H]3CC[C@H]4C3)cc2)[nH]1)C(C)C"}, {"compound_id": 3235812, "pref_name": "DISODIUM 3-[2-(2-CARBOXYLATOETHOXY)ETHYL]-2-HEPTYL-2,3-DIHYDRO-1H-IMIDAZOLE-1-PROPIONATE", "inchikey": "PXFFVHGGZGZKRM-UHFFFAOYSA-L", "inchi": "InChI=1/C18H32N2O5.2Na/c1-2-3-4-5-6-7-16-19(10-8-17(21)22)11-12-20(16)13-15-25-14-9-18(23)24;;/h11-12,16H,2-10,13-15H2,1H3,(H,21,22)(H,23,24);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])CCOCCN1C=CN(CCC(=O)[O-])C1CCCCCCC"}, {"compound_id": 3437064, "pref_name": "1-(BIPHENYL-4-YLMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-6,8-DIOL HYDROBROMIDE", "inchikey": "PSZPTHIGOIGBPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21NO2.BrH/c24-19-13-18-10-11-23-20(22(18)21(25)14-19)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16;/h1-9,13-14,20,23-25H,10-12H2;1H", "smiles": "Br.Oc1cc(O)c2C(Cc3ccc(cc3)c4ccccc4)NCCc2c1"}, {"compound_id": 3434146, "pref_name": "(R)-1-(3-PHENYLHEXYL)-1H-1,2,4-TRIAZOLE ", "inchikey": "SZFARRKCEJVIPE-CYBMUJFWSA-N", "inchi": "InChI=1S/C14H19N3/c1-2-6-13(14-7-4-3-5-8-14)9-10-17-12-15-11-16-17/h3-5,7-8,11-13H,2,6,9-10H2,1H3/t13-/m1/s1", "smiles": "CCC[C@H](CCn1cncn1)c2ccccc2"}, {"compound_id": 3260100, "pref_name": "5-ACETAMIDO-N~1~,N~3~-BIS(2,3-DIHYDROXYPROPYL)-2,4,6-TRIIODO-N~1~-METHYLBENZENE-1,3-DICARBOXAMIDE", "inchikey": "USZSPRUWTHXRRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22I3N3O7/c1-7(26)22-15-13(19)10(16(29)21-3-8(27)5-24)12(18)11(14(15)20)17(30)23(2)4-9(28)6-25/h8-9,24-25,27-28H,3-6H2,1-2H3,(H,21,29)(H,22,26)", "smiles": "CN(CC(O)CO)C(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)NCC(O)CO)c1I"}, {"compound_id": 3239101, "pref_name": "3-HYDROXYVALPROIC ACID", "inchikey": "LLPFTSMZBSRZDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)", "smiles": "CCCC(C(O)CC)C(O)=O"}, {"compound_id": 3440305, "pref_name": "(BENZYLAMINO)METHYLENEDIPHOSPHONIC ACID", "inchikey": "VFUPNPFGBGLUSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO6P2/c10-16(11,12)8(17(13,14)15)9-6-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H2,10,11,12)(H2,13,14,15)", "smiles": "OP(=O)(O)C(NCc1ccccc1)P(=O)(O)O"}, {"compound_id": 3212411, "pref_name": "PALMITAMIDE", "inchikey": "HSEMFIZWXHQJAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)", "smiles": "CCCCCCCCCCCCCCCC(=O)N"}, {"compound_id": 3257828, "pref_name": "(2R)-2-ETHYLHEXYL (2R)-2-(2,4-DICHLOROPHENOXY)PROPANOATE", "inchikey": "CEEDFYRUPAWDOU-CHWSQXEVSA-N", "inchi": "InChI=1S/C17H24Cl2O3/c1-4-6-7-13(5-2)11-21-17(20)12(3)22-16-9-8-14(18)10-15(16)19/h8-10,12-13H,4-7,11H2,1-3H3/t12-,13-/m1/s1", "smiles": "CCCC[C@@H](CC)COC(=O)[C@@H](C)Oc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3442641, "pref_name": "2,5-DIOXO-4-(4-TOLYL)-1,2,3,4,5,7,8,9-OCTAHYDRO[1,4]DIAZEPINO[5,6-B]PYRROLIZINE-10-CARBONITRILE", "inchikey": "OORJXYYXIXRJPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O2/c1-11-4-6-12(7-5-11)22-10-15(23)20-16-13(9-19)14-3-2-8-21(14)17(16)18(22)24/h4-7H,2-3,8,10H2,1H3,(H,20,23)", "smiles": "Cc1ccc(cc1)N2CC(=O)Nc3c(C#N)c4CCCn4c3C2=O"}, {"compound_id": 3429018, "pref_name": "ATRANORIN", "inchikey": "YLOYKYXNDHOHHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3", "smiles": "COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O"}, {"compound_id": 3444040, "pref_name": "7-(4-ACETYL-3-METHYLPIPERAZIN-1-YL)-1-CYCLOPROPYL-6-FLUORO-8-METHOXY-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID SESQUIHYDRATE", "inchikey": "UDUIIGGXWSAVIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24FN3O5.H2O/c1-11-9-23(6-7-24(11)12(2)26)18-16(22)8-14-17(20(18)30-3)25(13-4-5-13)10-15(19(14)27)21(28)29;/h8,10-11,13H,4-7,9H2,1-3H3,(H,28,29);1H2", "smiles": "O.COc1c(N2CCN(C(C)C2)C(=O)C)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O"}, {"compound_id": 3437625, "pref_name": "4-(6-OXO-3-(4'-CHLOROPHENYL)-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)-N-(PROPYLCARBAMOTHIOYL)BENZENESULFONAMIDE", "inchikey": "JIYFUOZHYJXPIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN4O3S2/c1-2-13-22-20(29)24-30(27,28)17-9-7-16(8-10-17)25-19(26)12-11-18(23-25)14-3-5-15(21)6-4-14/h3-10H,2,11-13H2,1H3,(H2,22,24,29)", "smiles": "CCCNC(=S)NS(=O)(=O)c1ccc(cc1)N2N=C(CCC2=O)c3ccc(Cl)cc3"}, {"compound_id": 3431998, "pref_name": "2-PHENYL-THIAZOLO[3,2-B]-1,2,4-TRIAZOLE-6-ACETIC ACID ETHYL ESTER ", "inchikey": "KVJRTFHEACOSSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O2S/c1-2-19-12(18)8-11-9-20-14-15-13(16-17(11)14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3", "smiles": "CCOC(=O)Cc1csc2nc(nn12)c3ccccc3"}, {"compound_id": 3225213, "pref_name": "AGENT QL", "inchikey": "OIQVKKOBTVZIFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H26NO2P/c1-7-13-15(6)14-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3", "smiles": "CCOP(C)OCCN(C(C)C)C(C)C"}, {"compound_id": 3445740, "pref_name": "(2S)-2-(3-ETHOXY-1-((5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)-3-METHYLBUTANOIC ACID", "inchikey": "IPJMZQULLZKRKG-LYRFTESRSA-N", "inchi": "InChI=1S/C18H31NO8/c1-7-24-11(20)8-10(19-12(9(2)3)16(21)22)13-14(23-6)15-17(25-13)27-18(4,5)26-15/h9-10,12-15,17,19H,7-8H2,1-6H3,(H,21,22)/t10?,12-,13+,14-,15+,17+/m0/s1", "smiles": "CCOC(=O)CC(N[C@@H](C(C)C)C(=O)O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC"}, {"compound_id": 3432493, "pref_name": "AJUGATAKASIN B", "inchikey": "FFIQZYRUFYKEBN-NVVYUONASA-N", "inchi": "InChI=1S/C34H50O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h14,19-21,25-27,29H,9-13,15-18H2,1-8H3/t19-,20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@@H]1[C@@H](CC[C@]23CO3)OC(=O)[C@@H](C)CC)C4=CC(=O)OC4"}, {"compound_id": 3262393, "pref_name": "BENZYL 2,2-DIMETHYLPROPANOATE", "inchikey": "QCFKLVCBTZKWGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-12(2,3)11(13)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)C(=O)OCc1ccccc1"}, {"compound_id": 3234978, "pref_name": "DEHYDROGENATED PRANIDIPINE", "inchikey": "UZYMZRZCYLNXQU-DHZHZOJOSA-N", "inchi": "InChI=1S/C25H22N2O6/c1-16-21(24(28)32-3)23(19-12-7-13-20(15-19)27(30)31)22(17(2)26-16)25(29)33-14-8-11-18-9-5-4-6-10-18/h4-13,15H,14H2,1-3H3/b11-8+", "smiles": "Cc1c(c(c2cccc(c2)N(=O)=O)c(c(C)n1)C(=O)OC/C=C/c1ccccc1)C(=O)OC"}, {"compound_id": 3447092, "pref_name": "XYLOCCENSIN T", "inchikey": "YDVNUBTYKJEBMX-WSJYBHLXSA-N", "inchi": "InChI=1S/C33H38O14/c1-14(34)42-18-11-32-29(5)22(21(37)26(38)40-7)27(3)13-31(29,39)20(24(27)43-15(2)35)25-33(32,47-30(6,45-25)46-32)17-10-19(36)44-23(28(17,18)4)16-8-9-41-12-16/h8-10,12,18,20-25,37,39H,11,13H2,1-7H3/t18-,20+,21+,22-,23-,24+,25-,27-,28-,29+,30-,31-,32-,33+/m1/s1", "smiles": "COC(=O)[C@@H](O)[C@@H]1[C@@]2(C)C[C@@]3(O)[C@@H]([C@@H]2OC(=O)C)[C@H]4O[C@]5(C)O[C@]6(C[C@@H](OC(=O)C)[C@]7(C)[C@H](OC(=O)C=C7[C@]46O5)c8cocc8)[C@@]13C"}, {"compound_id": 3440406, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(4-TERT-BUTYLPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "RKCSSZDVAZDOGH-DPXMGGSYSA-N", "inchi": "InChI=1S/C31H32O5/c1-31(2,3)25-15-10-22(11-16-25)12-19-29(32)23-13-17-26(18-14-23)36-20-24-8-6-7-9-27(24)28(21-34-4)30(33)35-5/h6-19,21H,20H2,1-5H3/b19-12+,28-21+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3ccc(cc3)C(C)(C)C"}, {"compound_id": 3246986, "pref_name": "ETHYL 2-PROPYLHEPT-2-ENOATE", "inchikey": "YNRAJURBLQEZAE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-4-7-8-10-11(9-5-2)12(13)14-6-3/h10H,4-9H2,1-3H3", "smiles": "O=C(OCC)C(=CCCCC)CCC"}, {"compound_id": 3222231, "pref_name": "BACTERIOCHLOROPHYLL A", "inchikey": "JANVZISYZBXIQY-WKXOLXIOSA-N", "inchi": 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{"compound_id": 3262065, "pref_name": "HEPTANEDIOIC ACID, 4-OXO-, ISONICOTINOYL HYDRAZONE", "inchikey": "KVKTWIRECGLOBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O5/c17-11(18)3-1-10(2-4-12(19)20)15-16-13(21)9-5-7-14-8-6-9/h5-8H,1-4H2,(H,16,21)(H,17,18)(H,19,20)", "smiles": "OC(=O)CCC(=NNC(=O)c1ccncc1)CCC(=O)O"}, {"compound_id": 2124973, "pref_name": "PHENYLEPHRINE HYDROCHLORIDE", "inchikey": "OCYSGIYOVXAGKQ-FVGYRXGTSA-N", "inchi": "InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H/t9-;/m0./s1", "smiles": "CNC[C@H](O)c1cccc(O)c1.Cl"}, {"compound_id": 3451423, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-[(4-METHOXYPHENYL)METHYLENE]PROPANEHYDRAZIDE", "inchikey": "KETQYQDWCQUQDN-MFKUBSTISA-N", "inchi": "InChI=1S/C23H21FN2O2/c1-16(23(27)26-25-15-17-8-11-20(28-2)12-9-17)19-10-13-21(22(24)14-19)18-6-4-3-5-7-18/h3-16H,1-2H3,(H,26,27)/b25-15+", "smiles": "COc1ccc(\\C=N\\NC(=O)C(C)c2ccc(c(F)c2)c3ccccc3)cc1"}, {"compound_id": 3122904, "pref_name": "NARAZACICLIB", "inchikey": "VADOZMZXXRBXNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)", "smiles": "CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1"}, {"compound_id": 2127088, "pref_name": "JNJ-42396302", "inchikey": "BPLVDYJDAVYLRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O2/c1-14-18(15-3-4-16(20-13-15)6-10-25-2)24-19(22-14)17(5-7-21-24)23-8-11-26-12-9-23/h3-5,7,13H,6,8-12H2,1-2H3", "smiles": "COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1"}, {"compound_id": 3444587, "pref_name": "2,6-DIBROMO-N-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)BENZAMIDE", "inchikey": "SWQOAQHKPVBQSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Br2N2O2/c1-9-7-15(22)21-14-8-10(5-6-11(9)14)20-17(23)16-12(18)3-2-4-13(16)19/h2-8H,1H3,(H,20,23)(H,21,22)", "smiles": "CC1=CC(=O)Nc2cc(NC(=O)c3c(Br)cccc3Br)ccc12"}, {"compound_id": 3225273, "pref_name": "PEROXYDICARBONIC ACID, C,C'-BIS[4-(1,1-DIMETHYLETHYL)CYCLOHEXYL] ESTER", "inchikey": "NOBYOEQUFMGXBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O6/c1-21(2,3)15-7-11-17(12-8-15)25-19(23)27-28-20(24)26-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3", "smiles": "CC(C)(C)C1CCC(CC1)OC(=O)OOC(=O)OC1CCC(CC1)C(C)(C)C"}, {"compound_id": 3445654, "pref_name": "REL-BIS(P-BROMOPHENYL)-3-AZABICYCLO[3.3.1]NONAN-9-ONE-4-AMINOBENZOYL HYDRAZONE", "inchikey": "NWWOQXMAUFQTIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26Br2N4O/c28-19-10-4-16(5-11-19)24-22-2-1-3-23(25(31-24)17-6-12-20(29)13-7-17)26(22)32-33-27(34)18-8-14-21(30)15-9-18/h4-15,22-25,31H,1-3,30H2,(H,33,34)", "smiles": "Nc1ccc(cc1)C(=O)NN=C2C3CCCC2C(NC3c4ccc(Br)cc4)c5ccc(Br)cc5"}, {"compound_id": 3456898, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(1,3,4-OXADIAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "PXQIRDBEFIHLAY-RELWKKBWSA-N", "inchi": "InChI=1S/C19H19N3O3/c1-13-8-9-14(2)17(10-13)24-11-15-6-4-5-7-16(15)18(22-23-3)19-21-20-12-25-19/h4-10,12H,11H2,1-3H3/b22-18+", "smiles": "CO\\N=C(\\c1ocnn1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3438798, "pref_name": "(2S,3S)-2-FLUORO-N-HYDROXY-3-((S)-2-(4-(PYRIMIDIN-2-YL)PIPERAZINE-1-CARBONYL)PYRROLIDINE-1-CARBONYL)HEPTANAMIDE", "inchikey": "XGMWNMUYMUMZRF-IKGGRYGDSA-N", "inchi": "InChI=1S/C21H31FN6O4/c1-2-3-6-15(17(22)18(29)25-32)19(30)28-10-4-7-16(28)20(31)26-11-13-27(14-12-26)21-23-8-5-9-24-21/h5,8-9,15-17,32H,2-4,6-7,10-14H2,1H3,(H,25,29)/t15-,16+,17+/m1/s1", "smiles": "CCCC[C@H]([C@H](F)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)N2CCN(CC2)c3ncccn3"}, {"compound_id": 3439241, "pref_name": "1-(4-AMINOSULFONYLPHENYL)-3-(4-CHLOROPHENYL)-5-(2,5-DIMETHOXYPHENYL)PYRAZOLINE", "inchikey": "MENFVLXPWWLCMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN3O4S/c1-30-18-9-12-23(31-2)20(13-18)22-14-21(15-3-5-16(24)6-4-15)26-27(22)17-7-10-19(11-8-17)32(25,28)29/h3-13,22H,14H2,1-2H3,(H2,25,28,29)", "smiles": "COc1ccc(OC)c(c1)C2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4ccc(Cl)cc4"}, {"compound_id": 2320584, "pref_name": "POTASSIUM LACTATE", "inchikey": "PHZLMBHDXVLRIX-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H6O3.K/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1", "smiles": "CC(O)C(=O)[O-].[K+]"}, {"compound_id": 3452083, "pref_name": "(E)-7-IODO-2-STYRYL-4H-CHROMEN-4-ONE", "inchikey": "BVIKQEZEHUSXMX-SOFGYWHQSA-N", "inchi": "InChI=1S/C17H11IO2/c18-13-7-9-15-16(19)11-14(20-17(15)10-13)8-6-12-4-2-1-3-5-12/h1-11H/b8-6+", "smiles": "Ic1ccc2C(=O)C=C(Oc2c1)\\C=C\\c3ccccc3"}, {"compound_id": 3447240, "pref_name": "EPICANDICANDIOL", "inchikey": "CBTYVMGUIKYRIF-KYQPOWKGSA-N", "inchi": "InChI=1S/C19H30O3/c1-12-9-18-10-13(12)4-5-14(18)17(2)6-3-7-19(22,11-20)15(17)8-16(18)21/h13-16,20-22H,1,3-11H2,2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1", "smiles": "C[C@@]12CCC[C@](O)(CO)[C@H]1C[C@H](O)[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4"}, {"compound_id": 3226228, "pref_name": "3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDEN-6-YL ISOBUTYRATE", "inchikey": "NOVRMYIRGSLBER-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11/h3-4,8-13H,5-7H2,1-2H3", "smiles": "CC(C)C(=O)OC1CC2CC1C3CC=CC23"}, {"compound_id": 3460834, "pref_name": "11-[3-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)PROPYL]AMINO-1,2,3,4,7,8,9,1'-OCTAHYDRO[1]BENZOTHIENO[2,3-B]QUINOLINE", "inchikey": "SKEMDMSTWWQHCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N3O2S/c30-25-16-8-1-2-9-17(16)26(31)29(25)15-7-14-27-23-18-10-3-5-12-20(18)28-24-22(23)19-11-4-6-13-21(19)32-24/h1-2,8-9H,3-7,10-15H2,(H,27,28)", "smiles": "O=C1N(CCCNc2c3CCCCc3nc4sc5CCCCc5c24)C(=O)c6ccccc16"}, {"compound_id": 3215148, "pref_name": "DIETHYL 2,4-DIACETYL-3-(4-CHLOROPHENYL)GLUTARATE", "inchikey": "DNQLYCOOQIWASI-UHFFFAOYSA-N", "inchi": "InChI=1/C19H23ClO6/c1-5-25-18(23)15(11(3)21)17(13-7-9-14(20)10-8-13)16(12(4)22)19(24)26-6-2/h7-10,15-17H,5-6H2,1-4H3", "smiles": "O=C(OCC)C(C(=O)C)C(C1=CC=C(Cl)C=C1)C(C(=O)OCC)C(=O)C"}, {"compound_id": 3237094, "pref_name": "LYNGBYATOXIN-A", "inchikey": "KISDGNGREAJPQR-OICBGKIFSA-N", "inchi": "InChI=1/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25-,27-/s2", "smiles": "[H][C@@]1(CO)CC2=CNC3=C2C(=CC=C3[C@](C)(CCC=C(C)C)C=C)N(C)[C@@]([H])(C(C)C)C(=O)N1"}, {"compound_id": 3449532, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-(TRIFLUOROMETHOXY)PHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "RUWJQZCCJDFTJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10F5NO2/c17-11-2-1-3-12(18)14(11)15-22-13(8-23-15)9-4-6-10(7-5-9)24-16(19,20)21/h1-7,13H,8H2", "smiles": "Fc1cccc(F)c1C2=NC(CO2)c3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3251137, "pref_name": "DELMETACIN", "inchikey": "AZCOEIZFVQEQCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO3/c1-12-15(11-17(20)21)14-9-5-6-10-16(14)19(12)18(22)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,20,21)", "smiles": "Cc1n(C(=O)c2ccccc2)c3ccccc3c1CC(O)=O"}, {"compound_id": 3207870, "pref_name": "DISODIUM 7-[[4-[(4-AMINO-O-TOLYL)AZO]PHENYL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "COHFAALKNDFMQZ-UHFFFAOYSA-L", "inchi": "InChI=1/C23H19N5O6S2.2Na/c1-14-10-16(24)3-9-22(14)28-26-18-7-5-17(6-8-18)25-27-19-4-2-15-11-20(35(29,30)31)13-23(21(15)12-19)36(32,33)34;;/h2-13H,24H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(N=NC3=CC=C(N=NC4=CC=C(N)C=C4C)C=C3)C=C2C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3260397, "pref_name": "DODECYL 4-CHLORO-3,5-BIS[[4,4-DIMETHYL-2-[5-(ISOPROPYL)-2-[[(4-TOLYL)SULPHONYL]IMINO]-1,3,4-THIADIAZOLE-3(2H)-YL]-1,3-DIOXOPENTYL]AMINO]BENZOATE", "inchikey": "BTUQYAJHKIOHHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C57H77ClN8O10S4/c1-14-15-16-17-18-19-20-21-22-23-32-76-53(71)39-33-42(59-49(69)45(47(67)56(8,9)10)65-54(77-51(61-65)35(2)3)63-79(72,73)40-28-24-37(6)25-29-40)44(58)43(34-39)60-50(70)46(48(68)57(11,12)13)66-55(78-52(62-66)36(4)5)64-80(74,75)41-30-26-38(7)27-31-41/h24-31,33-36,45-46H,14-23,32H2,1-13H3,(H,59,69)(H,60,70)", "smiles": "CCCCCCCCCCCCOC(=O)c1cc(NC(=O)C(N2N=C(SC2=N[S](=O)(=O)c3ccc(C)cc3)C(C)C)C(=O)C(C)(C)C)c(Cl)c(NC(=O)C(N4N=C(SC4=N[S](=O)(=O)c5ccc(C)cc5)C(C)C)C(=O)C(C)(C)C)c1"}, {"compound_id": 3208805, "pref_name": "1-DOCOSANAMINE, N,N-DIMETHYL-", "inchikey": "ICZKASVWFUJTEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3/h4-24H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCN(C)C"}, {"compound_id": 3195896, "pref_name": "DECYL 2-ETHYLHEXANOATE", "inchikey": "NPTQTLMUAAVGNU-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O2/c1-4-7-9-10-11-12-13-14-16-20-18(19)17(6-3)15-8-5-2/h17H,4-16H2,1-3H3", "smiles": "O=C(OCCCCCCCCCC)C(CC)CCCC"}, {"compound_id": 3223992, "pref_name": "2,5-DIMETHYL-3-(METHYLTHIO)FURAN", "inchikey": "DWAOFMNMQUXUGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10OS/c1-5-4-7(9-3)6(2)8-5/h4H,1-3H3", "smiles": "CC1=CC(=C(O1)C)SC;CSc1cc(C)oc1C"}, {"compound_id": 3211176, "pref_name": "3-METHYLFENTANYL", "inchikey": "MLQRZXNZHAOCHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3", "smiles": "CCC(=O)N(C1CCN(CCc2ccccc2)CC1C)c1ccccc1"}, {"compound_id": 3122954, "pref_name": "LUVIXASERTIB", "inchikey": "PMQUGSPFUBGJCZ-CHOKWEPUSA-N", "inchi": "InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)23-16-31-34-24(30-14-18-12-28(2,36)13-18)11-25(33-26(23)34)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)/t18-,28+", "smiles": "Cc1cc(-c2cnn3c(NC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1"}, {"compound_id": 3218678, "pref_name": "LEVLOFEXIDINE", "inchikey": "KSMAGQUYOIHWFS-SSDOTTSWSA-N", "inchi": "InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)/t7-/m1/s1", "smiles": "C[C@@H](Oc1c(Cl)cccc1Cl)C2=NCCN2"}, {"compound_id": 3219962, "pref_name": "QUINOTOLAST", "inchikey": "ZUPLNRDTYQWUHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N6O3/c24-15(18-17-19-21-22-20-17)12-10-14(26-11-6-2-1-3-7-11)13-8-4-5-9-23(13)16(12)25/h1-10H,(H2,18,19,20,21,22,24)", "smiles": "c1ccc(cc1)Oc1cc(C(=Nc2n[nH]nn2)O)c(=O)n2ccccc12"}, {"compound_id": 3451158, "pref_name": "1-[3-METHYL-2-(4-METHYLPHENYLDIAZENYL)-2H-AZIREN-2-YL]ETHANONE", "inchikey": "LWJFCVJYPMTLGJ-CCEZHUSRSA-N", "inchi": "InChI=1S/C12H13N3O/c1-8-4-6-11(7-5-8)14-15-12(10(3)16)9(2)13-12/h4-7H,1-3H3/b15-14+", "smiles": "CC(=O)C1(N=Nc2ccc(C)cc2)N=C1C"}, {"compound_id": 3209435, "pref_name": "1-NAPHTHOXYACETIC ACID", "inchikey": "GHRYSOFWKRRLMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)", "smiles": "OC(=O)COc1c2ccccc2ccc1"}, {"compound_id": 3228379, "pref_name": "N,N'-DI-(BENZYLOXYCARBONYL)-HYDRAZINE", "inchikey": "UEYMRBONTZTXQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O4/c19-15(21-11-13-7-3-1-4-8-13)17-18-16(20)22-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)", "smiles": "O=C(NNC(=O)OCc1ccccc1)OCc2ccccc2"}, {"compound_id": 3438138, "pref_name": "3-{[2-(2,6-DICHLOROPHENYLAMINO)PHENYL]ACETYL]SULFANYLMETHYL}-5-PHENYL-12-(PYRROLIDIN-1-YL)-1,2,5,6,8,9,10,11,12,12A-DECAHYDROPRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPINE-1,6-DIONE", "inchikey": "UFNLUDOAYKNDQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H36Cl2N6O3S/c37-25-14-10-15-26(38)32(25)39-27-16-5-4-11-23(27)21-30(45)48-22-29-40-34-31(35(46)41-29)33-28(42-18-8-9-19-42)17-6-7-20-43(33)36(47)44(34)24-12-2-1-3-13-24/h1-5,10-16,28,33,39H,6-9,17-22H2,(H,40,41,46)", "smiles": "Clc1cccc(Cl)c1Nc2ccccc2CC(=O)SCC3=NC4=C(C5C(CCCCN5C(=O)N4c6ccccc6)N7CCCC7)C(=O)N3"}, {"compound_id": 3452211, "pref_name": "2-[(S)-1-[(R)-2-[(NHYDROXYFORMAMIDO)METHYL]HEXANAMIDO]-2-METHYLPROPYL]-N-P-TOLYLOXAZOLE-4-CARBOXAMIDE", "inchikey": "NGDLAVLFAQLRGA-XLIONFOSSA-N", "inchi": "InChI=1S/C23H32N4O5/c1-5-6-7-17(12-27(31)14-28)21(29)26-20(15(2)3)23-25-19(13-32-23)22(30)24-18-10-8-16(4)9-11-18/h8-11,13-15,17,20,31H,5-7,12H2,1-4H3,(H,24,30)(H,26,29)/t17-,20+/m1/s1", "smiles": "CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)c1occ(n1)C(=O)Nc2ccc(C)cc2"}, {"compound_id": 3442544, "pref_name": "3-(2,4-DIMETHOXY-PHENYL)-5-IMIDAZOL-1-YL-4,5-DIHYDRO-ISOXAZOLE", "inchikey": "WQCNCOHQAANCIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O3/c1-18-10-3-4-11(13(7-10)19-2)12-8-14(20-16-12)17-6-5-15-9-17/h3-7,9,14H,8H2,1-2H3", "smiles": "COc1ccc(C2=NOC(C2)n3ccnc3)c(OC)c1"}, {"compound_id": 3195679, "pref_name": "6-TERT-BUTYL-2,4-XYLENOL", "inchikey": "OPLCSTZDXXUYDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3", "smiles": "Cc1cc(C)c(O)c(c1)C(C)(C)C"}, {"compound_id": 3201826, "pref_name": "ALPHA-CARBOLINE", "inchikey": "BPMFPOGUJAAYHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-7H,(H,12,13)", "smiles": "[nH]1c2c(cccc2)c2c1nccc2"}, {"compound_id": 3249247, "pref_name": "METHYL 2-METHOXYPROPIONATE", "inchikey": "VABBJJOSOCPYIT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O3/c1-4(7-2)5(6)8-3/h4H,1-3H3", "smiles": "O=C(OC)C(OC)C"}, {"compound_id": 3225625, "pref_name": "IRGANOX 1010", "inchikey": "BGYHLZZASRKEJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C73H108O12/c1-65(2,3)49-33-45(34-50(61(49)78)66(4,5)6)25-29-57(74)82-41-73(42-83-58(75)30-26-46-35-51(67(7,8)9)62(79)52(36-46)68(10,11)12,43-84-59(76)31-27-47-37-53(69(13,14)15)63(80)54(38-47)70(16,17)18)44-85-60(77)32-28-48-39-55(71(19,20)21)64(81)56(40-48)72(22,23)24/h33-40,78-81H,25-32,41-44H2,1-24H3", "smiles": "CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)(COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C"}, {"compound_id": 3199839, "pref_name": "ACETIC ACID ETHENYL ESTER, POLYMER WITH ETHENE, OXIDIZED", "inchikey": "HDERJYVLTPVNRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O2.C2H4/c1-3-6-4(2)5;1-2/h3H,1H2,2H3;1-2H2", "smiles": "C=C.CC(=O)OC=C"}, {"compound_id": 2128413, "pref_name": "TEMOPORFIN", "inchikey": "KSXLETNRCMCRAQ-LWQDQPMZSA-N", "inchi": "InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,45-46,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-", "smiles": "Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc2CC4)C=C3)c1"}, {"compound_id": 3253956, "pref_name": "2,6-DIHYDROXYACETOPHENONE", "inchikey": "YPTJKHVBDCRKNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3", "smiles": "CC(=O)c1c(O)cccc1O"}, {"compound_id": 3260566, "pref_name": "BENZENE-1,2,3-TRICARBOXYLIC ACID", "inchikey": "UJMDYLWCYJJYMO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)", "smiles": "O=C(O)C1=CC=CC(C(=O)O)=C1C(=O)O"}, {"compound_id": 3243264, "pref_name": "ACETAMIDE, N-4-PYRIDINYL- (9CI)", "inchikey": "BIJAWQUBRNHZGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c1-6(10)9-7-2-4-8-5-3-7/h2-5H,1H3,(H,8,9,10)", "smiles": "CC(=O)Nc1ccncc1"}, {"compound_id": 3235613, "pref_name": "CHOLEST-5-ENE-3,7,27-TRIOL", "inchikey": "RXMHNAKZMGJANZ-DTTSCKGMSA-N", "inchi": "InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1", "smiles": "CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3460729, "pref_name": "6-(4-METHYL-5-THIO-4H-1,2,4-TRIAZOL-5-YL)5-HYDROXY-3,4-DIPHENYLTHIENO[2,3-C]PYRIDAZINE", "inchikey": "JNQSHNCRICBQTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N5OS2/c1-26-12-22-25-21(26,28)19-18(27)16-15(13-8-4-2-5-9-13)17(23-24-20(16)29-19)14-10-6-3-7-11-14/h2-12,27H,1H3,(H,25,28)", "smiles": "CN1C=NNC1(=S)c2sc3nnc(c4ccccc4)c(c5ccccc5)c3c2O"}, {"compound_id": 3457321, "pref_name": "2-FLUOROMETHYL-5-(4-CHLOROPHENYL)THIENO[2,3-D]PYRIMIDIN-4(3H)-ONE", "inchikey": "MXJWCRGBYVUCDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClFN2OS/c14-8-3-1-7(2-4-8)9-6-19-13-11(9)12(18)16-10(5-15)17-13/h1-4,6H,5H2,(H,16,17,18)", "smiles": "FCC1=Nc2scc(c3ccc(Cl)cc3)c2C(=O)N1"}, {"compound_id": 3257097, "pref_name": "SECOISOLARICIRESINOL", "inchikey": "PUETUDUXMCLALY-HOTGVXAUSA-N", "inchi": "InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1", "smiles": "COc1cc(C[C@@H](CO)[C@H](CO)Cc2cc(OC)c(O)cc2)ccc1O"}, {"compound_id": 3456870, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-5-FLUOROBENZOIC ACID", "inchikey": "SXICUERZBFKSAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11FN2O5/c1-19-10-6-11(20-2)16-13(15-10)21-9-4-3-7(14)5-8(9)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2ccc(F)cc2C(=O)O)n1"}, {"compound_id": 3456316, "pref_name": "(E)-2-(2-BENZOYLPHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "KAWVKZNGRVUOSN-XDJHFCHBSA-N", "inchi": "InChI=1S/C17H16N2O3/c1-18-17(21)15(19-22-2)13-10-6-7-11-14(13)16(20)12-8-4-3-5-9-12/h3-11H,1-2H3,(H,18,21)/b19-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1C(=O)c2ccccc2"}, {"compound_id": 3453461, "pref_name": "METHYL 3-(2,4-DICHLOROPHENYL)ACRYLATE", "inchikey": "RVBQSTISRBKZTG-HWKANZROSA-N", "inchi": "InChI=1S/C10H8Cl2O2/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2-6H,1H3/b5-3+", "smiles": "COC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3240948, "pref_name": "2-OXOBORNANE-10-SULPHONIC ACID", "inchikey": "MIOPJNTWMNEORI-XVKPBYJWSA-N", "inchi": "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m0/s1", "smiles": "CC1(C)[C@H]2CC[C@]1(C[S]([O-])(=O)=O)C(=O)C2"}, {"compound_id": 3228647, "pref_name": "PHENOXYETHYL PROPIONATE", "inchikey": "FKTSMIXZGPUSJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-2-11(12)14-9-8-13-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "smiles": "CCC(=O)OCCOc1ccccc1"}, {"compound_id": 3230580, "pref_name": "CHLOROACETYL-S-GLUTATHIONE", "inchikey": "QSJWCVDVLJSMFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18ClN3O8S/c13-9(12(23)24)25-4-6(10(20)15-3-8(18)19)16-7(17)2-1-5(14)11(21)22/h5-6,9H,1-4,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)", "smiles": "C(CC(=NC(CSC(C(=O)O)Cl)C(=NCC(=O)O)O)O)C(C(=O)O)N"}, {"compound_id": 3225639, "pref_name": "6-BROMO-2-NAPHTHYL A-D-GLUCOPYRANOSIDE", "inchikey": "NLRXQZJJCPRATR-LJIZCISZSA-N", "inchi": "InChI=1/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2", "smiles": "OC[C@H]1O[C@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3204966, "pref_name": "2,4,5-TRICHLOROANILINE", "inchikey": "GUMCAKKKNKYFEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2", "smiles": "Nc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3249843, "pref_name": "1,2,3,6,9-PENTACHLORODIBENZO-P-DIOXIN", "inchikey": "NWKWRHSKKNELND-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-1-2-5(14)11-10(4)18-7-3-6(15)8(16)9(17)12(7)19-11/h1-3H", "smiles": "ClC1=CC2=C(OC3=C(Cl)C=CC(Cl)=C3O2)C(Cl)=C1Cl"}, {"compound_id": 3216066, "pref_name": "NPEO3-SO4", "inchikey": "GYJFYRKHKPMLJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O7S/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)27-18-16-25-14-15-26-17-19-28-29(22,23)24/h10-13H,2-9,14-19H2,1H3,(H,22,23,24)", "smiles": "O=S(=O)(O)OCCOCCOCCOc1ccc(cc1)CCCCCCCCC"}, {"compound_id": 3244607, "pref_name": "1,3-BIS[(6H-PERFLUOROHEXYL)METHOXY]-2-PROPANOL HYDROGEN SULFATE SODIUM", "inchikey": "FJQBMVJOCRTHGS-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H12F24O6S/c18-6(19)10(26,27)14(34,35)16(38,39)12(30,31)8(22,23)3-45-1-5(47-48(42,43)44)2-46-4-9(24,25)13(32,33)17(40,41)15(36,37)11(28,29)7(20)21/h5-7H,1-4H2,(H,42,43,44)", "smiles": "[Na+].[O-]S(=O)(=O)OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3196639, "pref_name": "4-CHLOROCINNAMONITRILE", "inchikey": "PPCNBCKABHGVMX-OWOJBTEDSA-N", "inchi": "InChI=1/C9H6ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6H", "smiles": "N#CC=CC1=CC=C(Cl)C=C1"}, {"compound_id": 3206301, "pref_name": "MALEYLSULFATHIAZOLE", "inchikey": "ALXRUJOUFGNSHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-8H,(H,14,16)(H,15,17)(H,18,19)/b6-5-", "smiles": "OC(=O)/C=CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1"}, {"compound_id": 3449903, "pref_name": "RAC-(E)-METHYL 4-METHOXY-N-(2-(1-METHOXY-2-(METHYLAMINO)-2-OXOETHYL)BENZYLOXY)BENZIMIDOTHIOATE", "inchikey": "JCAKZNJEGSWDPY-LSDHQDQOSA-N", "inchi": "InChI=1S/C20H24N2O4S/c1-21-19(23)18(25-3)17-8-6-5-7-15(17)13-26-22-20(27-4)14-9-11-16(24-2)12-10-14/h5-12,18H,13H2,1-4H3,(H,21,23)/b22-20+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(\\SC)/c2ccc(OC)cc2"}, {"compound_id": 3234258, "pref_name": "5-(O-ISOCYANATOBENZYL)-O-TOLYL ISOCYANATE", "inchikey": "YZAANVHLGKJXSM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12N2O2/c1-12-6-7-13(9-16(12)18-11-20)8-14-4-2-3-5-15(14)17-10-19/h2-7,9H,8H2,1H3", "smiles": "O=C=NC=1C=CC=CC1CC2=CC=C(C(N=C=O)=C2)C"}, {"compound_id": 3435228, "pref_name": "N5-(4-CHLORO-2-(ISOPROPYLCARBAMOYL)-6-METHYLPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-N3-METHYL-1H-PYRAZOLE-3,5-DICARBOXAMIDE", "inchikey": "VFFGQIPJFNHSHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl2N6O3/c1-11(2)27-20(31)14-9-13(23)8-12(3)18(14)28-22(33)17-10-16(21(32)25-4)29-30(17)19-15(24)6-5-7-26-19/h5-11H,1-4H3,(H,25,32)(H,27,31)(H,28,33)", "smiles": "CNC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)C)n(n1)c3ncccc3Cl"}, {"compound_id": 3430281, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-M-TOLYLUREA", "inchikey": "KGUZGIVOTPTLDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N6O/c1-12-3-2-4-15(11-12)24-20(27)23-14-7-5-13(6-8-14)16-9-10-22-19-17(16)18(21)25-26-19/h2-11H,1H3,(H2,23,24,27)(H3,21,22,25,26)", "smiles": "Cc1cccc(NC(=O)Nc2ccc(cc2)c3ccnc4[nH]nc(N)c34)c1"}, {"compound_id": 3244312, "pref_name": "THENIUM CLOSILATE", "inchikey": "WZDNYEOVHXYLBX-UHFFFAOYSA-M", "inchi": "InChI=1/C15H20NOS.C6H5ClO3S/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14;7-5-1-3-6(4-2-5)10-11(8)9/h3-9,12H,10-11,13H2,1-2H3;1-4H,(H,8,9)/q+1;/p-1", "smiles": "O=S([O-])OC1=CC=C(Cl)C=C1.O(C=1C=CC=CC1)CC[N+](C)(C)CC=2SC=CC2"}, {"compound_id": 3224893, "pref_name": "6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "NJYZCEFQAIUHSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)", "smiles": "Cc1nc(N)nc(N)n1"}, {"compound_id": 3199935, "pref_name": "AGN-PC-0MY3RL", "inchikey": "ZDQLVKTWIHTZOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,18-19H,(H2,16,20)", "smiles": "NC(=O)N1c2ccccc2C(O)=C(O)c2ccccc12"}, {"compound_id": 3216767, "pref_name": "FLORIFENINE", "inchikey": "DQOYUDHAZMAVLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22F3N3O2/c24-23(25,26)16-7-8-17-20(9-10-27-21(17)15-16)28-19-6-2-1-5-18(19)22(30)31-14-13-29-11-3-4-12-29/h1-2,5-10,15H,3-4,11-14H2,(H,27,28)", "smiles": "FC(F)(F)c1ccc2c(Nc3ccccc3C(=O)OCCN4CCCC4)ccnc2c1"}, {"compound_id": 3454845, "pref_name": "(1S,2S,4S,5S,6S,7R,8R,9R,12R)-8-ACETYL-4,6,12-TRIS(ACETYLOXY)-7-(BENZOYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-YL BENZOATE", "inchikey": "IXAUWGHEZGONKX-JOEUWEFNSA-N", "inchi": "InChI=1S/C36H40O13/c1-19(37)26-27-30(45-21(3)39)36(49-33(27,5)6)34(7,43)18-25(44-20(2)38)28(46-31(41)23-14-10-8-11-15-23)35(36,48-22(4)40)29(26)47-32(42)24-16-12-9-13-17-24/h8-17,25-30,43H,18H2,1-7H3/t25-,26+,27+,28-,29+,30+,34-,35+,36-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)C)[C@H]([C@@H](OC(=O)c4ccccc4)[C@]3(OC(=O)C)[C@H]1OC(=O)c5ccccc5)C(=O)C"}, {"compound_id": 3441642, "pref_name": "(S)-DICHLORPROP", "inchikey": "MZHCENGPTKEIGP-YFKPBYRVSA-N", "inchi": "InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m0/s1", "smiles": "C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)O"}, {"compound_id": 3432314, "pref_name": "1,7-BIS(4-HYDROXY-3-METHOXYPHENYL)-4,4-DIMETHYLHEPTA-1,6-DIENE-3,5-DIONE ", "inchikey": "XQMPVEXPVBIKIZ-MKICQXMISA-N", "inchi": "InChI=1S/C23H24O6/c1-23(2,21(26)11-7-15-5-9-17(24)19(13-15)28-3)22(27)12-8-16-6-10-18(25)20(14-16)29-4/h5-14,24-25H,1-4H3/b11-7+,12-8+", "smiles": "COc1cc(\\C=C\\C(=O)C(C)(C)C(=O)\\C=C\\c2ccc(O)c(OC)c2)ccc1O"}, {"compound_id": 3230780, "pref_name": "3-(CIS-2,6-DIMETHYLPIPERIDINO)SYDNONIMINE", "inchikey": "YHRQHRXFKWKJFK-OCAPTIKFSA-N", "inchi": "InChI=1S/C9H17N4O/c1-7-4-3-5-8(2)13(7)12-6-9(10)14-11-12/h7-8,10H,3-6H2,1-2H3/q+1/t7-,8+", "smiles": "C[C@@H]1CCC[C@H](C)N1N2CC(=[N-])[O+]=N2"}, {"compound_id": 3201944, "pref_name": "HEXACHLOROCYCLOBUTENE", "inchikey": "QXFKQCYWJWBUTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Cl6/c5-1-2(6)4(9,10)3(1,7)8", "smiles": "ClC1=C(Cl)C(Cl)(Cl)C1(Cl)Cl"}, {"compound_id": 3257583, "pref_name": "1,3-BIS(4-PYRIDYLMETHYL)UREA", "inchikey": "OKASJGXMIDPYIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O/c18-13(16-9-11-1-5-14-6-2-11)17-10-12-3-7-15-8-4-12/h1-8H,9-10H2,(H2,16,17,18)", "smiles": "O=C(NCc1ccncc1)NCc1ccncc1"}, {"compound_id": 3197457, "pref_name": "ATRANORIN", "inchikey": "YLOYKYXNDHOHHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3", "smiles": "COC(=O)c1c(O)c(C)c(OC(=O)c2c(C)cc(O)c(C=O)c2O)cc1C"}, {"compound_id": 3457438, "pref_name": "(E)-5-(1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(4-(DIMETHYLAMINO)PHENYL)ALLYLIDENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "QWNCAZUYQRTYEW-FMIVXFBMSA-N", "inchi": "InChI=1S/C22H19N5O3/c1-27(2)14-10-7-13(8-11-14)9-12-15(18-20(28)25-22(30)26-21(18)29)19-23-16-5-3-4-6-17(16)24-19/h3-12H,1-2H3,(H,23,24)(H2,25,26,28,29,30)/b12-9+", "smiles": "CN(C)c1ccc(\\C=C\\C(=C2C(=O)NC(=O)NC2=O)c3nc4ccccc4[nH]3)cc1"}, {"compound_id": 3240185, "pref_name": "1,4-BENZENEDICARBONYL DICHLORIDE", "inchikey": "LXEJRKJRKIFVNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H", "smiles": "ClC(=O)c1ccc(cc1)C(Cl)=O"}, {"compound_id": 3193094, "pref_name": "DIMETHYL 4-HYDROXYPHTHALATE", "inchikey": "JJXVDRYFBGDXOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O5/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5,11H,1-2H3", "smiles": "COC(=O)c1ccc(O)cc1C(=O)OC"}, {"compound_id": 3237479, "pref_name": "3\u00df-HYDROXYPREGNA-1,4-DIEN-20-ONE", "inchikey": "SEQJJASTRQIGNI-QGVNFLHTSA-N", "inchi": "InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,15-19,23H,4-7,9,11H2,1-3H3", "smiles": "O=C(C)C1CCC2C3CCC4=CC(O)C=CC4(C)C3CCC12C"}, {"compound_id": 3254702, "pref_name": "4-CYCLOHEXYLRESORCINOL", "inchikey": "LSEHCENPUMUIKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h6-9,13-14H,1-5H2", "smiles": "Oc1cc(O)c(cc1)C1CCCCC1"}, {"compound_id": 2323806, "pref_name": "ANTINEOPLASTON A10", "inchikey": "OQGRFQCUGLKSAV-JTQLQIEISA-N", "inchi": "InChI=1S/C13H14N2O3/c16-11-7-6-10(13(18)15-11)14-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16,18)/t10-/m0/s1", "smiles": "O=C1CC[C@H](NC(=O)Cc2ccccc2)C(=O)N1"}, {"compound_id": 3197249, "pref_name": "2-(1-IODOETHYL)-1,3-DIOXOLAN-4-YLMETHANOL", "inchikey": "LTINPJMVDKPJJI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11IO3/c1-4(7)6-9-3-5(2-8)10-6/h4-6,8H,2-3H2,1H3", "smiles": "IC(C)C1OCC(O1)CO"}, {"compound_id": 3447163, "pref_name": "N-ALLYL-4-CHLORO-N-(4-CHLOROBENZYL)PENT-2-ENAMIDE ", "inchikey": "CLSMTCBMTXFTGF-RUDMXATFSA-N", "inchi": "InChI=1S/C15H17Cl2NO/c1-3-10-18(15(19)9-4-12(2)16)11-13-5-7-14(17)8-6-13/h3-9,12H,1,10-11H2,2H3/b9-4+", "smiles": "CC(Cl)\\C=C\\C(=O)N(CC=C)Cc1ccc(Cl)cc1"}, {"compound_id": 3198894, "pref_name": "LINALOOL OXIDE", "inchikey": "BXOURKNXQXLKRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-8(2)5-4-6-10(3,11)9-7-12-9/h5,9,11H,4,6-7H2,1-3H3", "smiles": "CC(C)=CCCC(C)(O)C1CO1"}, {"compound_id": 3435811, "pref_name": "7-(2-BROMOPHENYL)-9,10-DIHYDRO-7H,11HBENZOPYRANO[3,2-C]CHROMENE-6,8-DIONE", "inchikey": "LSQUMFFCJJHHCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15BrO4/c23-14-8-3-1-6-12(14)18-19-15(24)9-5-11-17(19)26-21-13-7-2-4-10-16(13)27-22(25)20(18)21/h1-4,6-8,10,18H,5,9,11H2", "smiles": "Brc1ccccc1C2C3=C(CCCC3=O)OC4=C2C(=O)Oc5ccccc45"}, {"compound_id": 3430996, "pref_name": "7-FLUOROFLAVONE", "inchikey": "ZEYRNYUCQATYPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9FO2/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9H", "smiles": "Fc1ccc2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3433718, "pref_name": "DEDYDROBRUCEINE B", "inchikey": "JXTROYJRNXSSKW-XOFXNMQQSA-N", "inchi": "InChI=1S/C23H26O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h6,12,14-18,25,27-28H,5,7H2,1-4H3/t12-,14-,15-,16-,17-,18+,21+,22-,23-/m1/s1", "smiles": "COC(=O)[C@]12OC[C@@]34[C@@H](CC5=C(C)C(=O)C(=C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)O)OC(=O)[C@H](OC(=O)C)[C@@H]24"}, {"compound_id": 3460702, "pref_name": "4-{4-[2-(4-(2-METHOXYQUINOXALIN-3-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}-N-METHYLTHIAZOL-2-AMINE", "inchikey": "UNQCLZUXWFLOIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6OS/c1-26-25-29-22(17-33-25)19-9-7-18(8-10-19)11-12-30-13-15-31(16-14-30)23-24(32-2)28-21-6-4-3-5-20(21)27-23/h3-10,17H,11-16H2,1-2H3,(H,26,29)", "smiles": "CNc1nc(cs1)c2ccc(CCN3CCN(CC3)c4nc5ccccc5nc4OC)cc2"}, {"compound_id": 3193158, "pref_name": "2'-HYDROXY-ESFENVALERATE", "inchikey": "DGQZGRIBSTXBJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22ClNO4/c1-16(2)24(17-10-12-19(26)13-11-17)25(29)31-23(15-27)18-6-5-7-20(14-18)30-22-9-4-3-8-21(22)28/h3-14,16,23-24,28H,1-2H3", "smiles": "CC(C)C(c1ccc(cc1)Cl)C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1O"}, {"compound_id": 3432858, "pref_name": "(E)-N'-(4-HYDROXYBENZYLIDENE)CINNAMOHYDRAZIDE ", "inchikey": "UFALRPXASBDMJX-OENGIGCFSA-N", "inchi": "InChI=1S/C16H14N2O2/c19-15-9-6-14(7-10-15)12-17-18-16(20)11-8-13-4-2-1-3-5-13/h1-12,19H,(H,18,20)/b11-8+,17-12+", "smiles": "Oc1ccc(\\C=N\\NC(=O)\\C=C\\c2ccccc2)cc1"}, {"compound_id": 3249577, "pref_name": "5,7,12,14-TETRAHYDRO-7,14-DIOXOQUINO[2,3-B]ACRIDINE-2,9-DICARBOXAMIDE", "inchikey": "ATZRWFMBPNCDIO-UHFFFAOYSA-N", "inchi": "InChI=1/C22H14N4O4/c23-21(29)9-1-3-15-11(5-9)19(27)13-8-18-14(7-17(13)25-15)20(28)12-6-10(22(24)30)2-4-16(12)26-18/h1-8H,(H2,23,29)(H2,24,30)(H,25,27)(H,26,28)", "smiles": "O=C(N)C1=CC=C2NC3=CC=4C(=O)C5=CC(=CC=C5NC4C=C3C(=O)C2=C1)C(=O)N"}, {"compound_id": 3218363, "pref_name": "THIOPHENE, 2-IODO-", "inchikey": "ROIMNSWDOJCBFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3IS/c5-4-2-1-3-6-4/h1-3H", "smiles": "Ic1cccs1"}, {"compound_id": 3196757, "pref_name": "2-THIOPHENEETHANOL", "inchikey": "VMJOFTHFJMLIKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8OS/c7-4-3-6-2-1-5-8-6/h1-2,5,7H,3-4H2", "smiles": "OCCc1cccs1"}, {"compound_id": 3245396, "pref_name": "BENZENE, 1,3,5-TRIMETHYL-2-NITRO-", "inchikey": "SCEKDQTVGHRSNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3", "smiles": "Cc1cc(C)c(c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3194079, "pref_name": "HEPTAFLUOROBUTYRAMIDE", "inchikey": "FOBJABJCODOMEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2F7NO/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H2,12,13)", "smiles": "NC(=O)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3193572, "pref_name": "N-(2-HYDROXY-1,1-DIMETHYLETHYL)UNDECANAMIDE", "inchikey": "BDIITUILCUVPFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H31NO2/c1-4-5-6-7-8-9-10-11-12-14(18)16-15(2,3)13-17/h17H,4-13H2,1-3H3,(H,16,18)", "smiles": "CCCCCCCCCCC(=O)NC(C)(C)CO"}, {"compound_id": 3446310, "pref_name": "(S)-1,3-DIBENZYL-6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "HTMFHQBHGWWOAH-VDKDFJRPSA-N", "inchi": "InChI=1S/C32H34N2O6/c1-32(2)39-29-28(37-21-24-16-10-5-11-17-24)27(38-30(29)40-32)25-18-26(35)34(20-23-14-8-4-9-15-23)31(36)33(25)19-22-12-6-3-7-13-22/h3-17,25,27-30H,18-21H2,1-2H3/t25-,27+,28-,29+,30+/m0/s1", "smiles": "CC1(C)O[C@H]2O[C@@H]([C@H](OCc3ccccc3)[C@H]2O1)[C@@H]4CC(=O)N(Cc5ccccc5)C(=O)N4Cc6ccccc6"}, {"compound_id": 3453778, "pref_name": "3-(ISOBUTYLSULFINYL)PHENYL METHANESULFONATE", "inchikey": "KSSSWPMKQXBJNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O4S2/c1-9(2)8-16(12)11-6-4-5-10(7-11)15-17(3,13)14/h4-7,9H,8H2,1-3H3", "smiles": "CC(C)CS(=O)c1cccc(OS(=O)(=O)C)c1"}, {"compound_id": 3207310, "pref_name": "EUPATORIOPICRINE", "inchikey": "VWJYWGYJIDQUEG-DKDOXNMLSA-N", "inchi": "InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18+/m1/s1", "smiles": "C/C/1=C[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)C=C(CO)CO)C(=C)C(=O)O2"}, {"compound_id": 3441357, "pref_name": "1-T-BUTYL-3-(ALPHA-HYDROXY-3-METHYL BENZYLIDENE)PYRROLIDINE-2,4-DIONE ", "inchikey": "YHSOSBOVWHMREO-YPKPFQOOSA-N", "inchi": "InChI=1S/C16H19NO3/c1-10-6-5-7-11(8-10)14(19)13-12(18)9-17(15(13)20)16(2,3)4/h5-8,19H,9H2,1-4H3/b14-13-", "smiles": "Cc1cccc(c1)\\C(=C\\2/C(=O)CN(C2=O)C(C)(C)C)\\O"}, {"compound_id": 3224698, "pref_name": "6-(1-ETHOXYETHOXY)HEX-2-YN-1-OL", "inchikey": "PNORXTMXJGBDBP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O3/c1-3-12-10(2)13-9-7-5-4-6-8-11/h10-11H,3,5,7-9H2,1-2H3", "smiles": "OCC#CCCCOC(OCC)C"}, {"compound_id": 3224860, "pref_name": "IOPENTOL", "inchikey": "IUNJANQVIJDFTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)", "smiles": "COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I"}, {"compound_id": 3215436, "pref_name": "PYRIMIDINE, 4-AMINO-5-(ETHOXYMETHYL)-2-METHYL-", "inchikey": "KEYFHYRXUHGMLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3O/c1-3-12-5-7-4-10-6(2)11-8(7)9/h4H,3,5H2,1-2H3,(H2,9,10,11)", "smiles": "CCOCc1c(N)nc(C)nc1"}, {"compound_id": 3433660, "pref_name": "N-(16-OXOOXACYCLOHEXADECAN-5-YL)-1-PHENYLMETHANESULFONAMIDE", "inchikey": "VRDWETXOYPQKRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35NO4S/c24-22-17-11-6-4-2-1-3-5-10-15-21(16-12-18-27-22)23-28(25,26)19-20-13-8-7-9-14-20/h7-9,13-14,21,23H,1-6,10-12,15-19H2", "smiles": "O=C1CCCCCCCCCCC(CCCO1)NS(=O)(=O)Cc2ccccc2"}, {"compound_id": 3452443, "pref_name": "5-NITROSO-6-[7-(DIETHYLAMINO)-2-OXO-2HCHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-SULFONAMIDE", "inchikey": "OKGLRSXRQDBKEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N6O5S2/c1-3-22(4-2)10-6-5-9-7-11(15(24)28-12(9)8-10)13-14(21-25)23-16(19-13)29-17(20-23)30(18,26)27/h5-8H,3-4H2,1-2H3,(H2,18,26,27)", "smiles": "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4sc(nn4c3N=O)S(=O)(=O)N"}, {"compound_id": 3204873, "pref_name": "DIDOCOSYL SEBACATE", "inchikey": "PRNNATBNXILRSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H106O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-47-51-57-53(55)49-45-41-37-38-42-46-50-54(56)58-52-48-44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-52H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3443426, "pref_name": "3-(2-HYDROXY-3-METHOXYLPHENYL)-4H-INDENO[1,2-C][1,2]ISOXAZOL-4-ONE", "inchikey": "ZFPISICRQVSISN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11NO4/c1-21-12-8-4-7-11(15(12)19)17-13-14(18-22-17)9-5-2-3-6-10(9)16(13)20/h2-8,19H,1H3", "smiles": "COc1cccc(c1O)c2onc3c4ccccc4C(=O)c23"}, {"compound_id": 3230985, "pref_name": "2-PROPENOIC ACID, 2-ISOCYANATOETHYL ESTER", "inchikey": "DPNXHTDWGGVXID-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO3/c1-2-6(9)10-4-3-7-5-8/h2H,1,3-4H2", "smiles": "C=CC(=O)OCCN=C=O"}, {"compound_id": 3221331, "pref_name": "DIKETENE", "inchikey": "WASQWSOJHCZDFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2", "smiles": "C=C1CC(=O)O1"}, {"compound_id": 3454670, "pref_name": "METHYL 3,4-DIMETHOXYBENZALMALONATE", "inchikey": "ZGMOERDBDSTKFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O6/c1-17-11-6-5-9(8-12(11)18-2)7-10(13(15)19-3)14(16)20-4/h5-8H,1-4H3", "smiles": "COC(=O)C(=Cc1ccc(OC)c(OC)c1)C(=O)OC"}, {"compound_id": 3206130, "pref_name": "ACETAMIDE, N-[4-[(2-HYDROXYETHYL)SULFONYL]-2,5-DIMETHOXYPHENYL]-", "inchikey": "OVVZJBVGJCOWFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO6S/c1-8(15)13-9-6-11(19-3)12(7-10(9)18-2)20(16,17)5-4-14/h6-7,14H,4-5H2,1-3H3,(H,13,15)", "smiles": "COc1cc(c(OC)cc1NC(=O)C)S(=O)(=O)CCO"}, {"compound_id": 3454825, "pref_name": "4-METHOXY-5,5-DIMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID", "inchikey": "DFBGLBXWFXEOHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O3/c1-14(2)8-4-5-9-10(13(15)16)6-7-11(17-3)12(9)14/h6-7H,4-5,8H2,1-3H3,(H,15,16)", "smiles": "COc1ccc(C(=O)O)c2CCCC(C)(C)c12"}, {"compound_id": 3207131, "pref_name": "N-ACETYLSEROTONIN", "inchikey": "MVAWJSIDNICKHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)", "smiles": "CC(=O)NCCC1=CNC2=C1C=C(C=C2)O"}, {"compound_id": 3246807, "pref_name": "ISO-C13 ALCOHOL, 15 EO", "inchikey": "DJJGCZKGEXKDCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H88O16/c1-43(2)11-9-7-5-3-4-6-8-10-13-45-15-17-47-19-21-49-23-25-51-27-29-53-31-33-55-35-37-57-39-41-59-42-40-58-38-36-56-34-32-54-30-28-52-26-24-50-22-20-48-18-16-46-14-12-44/h43-44H,3-42H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3257736, "pref_name": "4-(DICHLOROMETHYLSILYL)BUTYRYL CHLORIDE", "inchikey": "YNMDXKXYTGQMOE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9Cl3OSi/c6-4(9)2-1-3-10-5(7)8/h5H,1-3,10H2", "smiles": "O=C(Cl)CCC[SiH2]C(Cl)Cl"}, {"compound_id": 3223466, "pref_name": "BENZENETHIOL, 2,3-DIMETHYL-", "inchikey": "NDKJATAIMQKTPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10S/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3", "smiles": "Cc1cccc(S)c1C"}, {"compound_id": 3241214, "pref_name": "2,5-BIS(4-CHLOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "VZHHQRLWCMQJJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2N2O/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10/h1-8H", "smiles": "Clc1ccc(cc1)c1nnc(o1)c1ccc(Cl)cc1"}, {"compound_id": 3250717, "pref_name": "AZELAOYL CHLORIDE", "inchikey": "HGEVGSTXQGZPCL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14Cl2O2/c10-8(12)6-4-2-1-3-5-7-9(11)13/h1-7H2", "smiles": "O=C(Cl)CCCCCCCC(=O)Cl"}, {"compound_id": 3228500, "pref_name": "REBAUDIOSIDE B", "inchikey": "DRSKVOAJKLUMCL-FIPBZOTESA-N", "inchi": "InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20?,21?,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-/m0/s1", "smiles": "C[C@@]12CCC[C@@](C1CC[C@]34C2CC[C@](C3)(C(=C)C4)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)(C)C(=O)O"}, {"compound_id": 3433976, "pref_name": "2-(4-CHLOROPHENOXY)-N'-(2-OXOINDOLIN-3-YLIDENE)ACETOHYDRAZONIC(DIETHYL PHOSPHORIC)ANHYDRIDE", "inchikey": "SORQJVUKVQLYIY-NKFKGCMQSA-N", "inchi": "InChI=1S/C20H21ClN3O6P/c1-3-28-31(26,29-4-2)30-18(13-27-15-11-9-14(21)10-12-15)23-24-19-16-7-5-6-8-17(16)22-20(19)25/h5-12H,3-4,13H2,1-2H3,(H,22,24,25)/b23-18-", "smiles": "CCOP(=O)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\COc3ccc(Cl)cc3"}, {"compound_id": 3249964, "pref_name": "DIMETHYL 3-METHYL-4-OXOPIPERIDINE-1,3-DICARBOXYLATE", "inchikey": "HAZRPOJOJSFKAP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO5/c1-10(8(13)15-2)6-11(9(14)16-3)5-4-7(10)12/h4-6H2,1-3H3", "smiles": "O=C(OC)N1CCC(=O)C(C(=O)OC)(C)C1"}, {"compound_id": 3440394, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(3,4-DICHLOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "FPWJCTXKVJBDSP-ARFKPPEXSA-N", "inchi": "InChI=1S/C27H22Cl2O5/c1-32-17-23(27(31)33-2)22-6-4-3-5-20(22)16-34-21-11-9-19(10-12-21)26(30)14-8-18-7-13-24(28)25(29)15-18/h3-15,17H,16H2,1-2H3/b14-8+,23-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3202598, "pref_name": "1,4-BENZENEDIAMINE, N-(4-AMINOPHENYL)-", "inchikey": "QZHXKQKKEBXYRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,15H,13-14H2", "smiles": "Nc1ccc(Nc2ccc(N)cc2)cc1"}, {"compound_id": 3458691, "pref_name": "2-(ETHOXYCARBONYLMETHYL)-THIO-3-PHENYL-4-OXO-6-NITRO-3H-QUINAZOLINE", "inchikey": "KWVKUNAPCFXKBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O5S/c1-2-26-16(22)11-27-18-19-15-9-8-13(21(24)25)10-14(15)17(23)20(18)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3", "smiles": "CCOC(=O)CSC1=Nc2ccc(cc2C(=O)N1c3ccccc3)[N+](=O)[O-]"}, {"compound_id": 3439669, "pref_name": "5-{1-[2-(4-METHOXY-PHENYL)-2-OXO-ETHYL]-2-PHENYL-1HINDOL-3-YLMETHYLENE]-PYRIMIDINE-2,4,6-TRIONE", "inchikey": "PNYGQKBLNSHDRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21N3O5/c1-36-19-13-11-17(12-14-19)24(32)16-31-23-10-6-5-9-20(23)21(25(31)18-7-3-2-4-8-18)15-22-26(33)29-28(35)30-27(22)34/h2-15H,16H2,1H3,(H2,29,30,33,34,35)", "smiles": "COc1ccc(cc1)C(=O)Cn2c(c(C=C3C(=O)NC(=O)NC3=O)c4ccccc24)c5ccccc5"}, {"compound_id": 3433500, "pref_name": "(E)-DIISOPROPYL(3-AMINO-2-CYANO-1-(METHYLTHIO)-3-OXOPROP-1-ENYLAMINO)(PHENYL)METHYLPHOSPHONATE", "inchikey": "CSYJNDWZIDKPFK-OBGWFSINSA-N", "inchi": "InChI=1S/C18H26N3O4PS/c1-12(2)24-26(23,25-13(3)4)17(14-9-7-6-8-10-14)21-18(27-5)15(11-19)16(20)22/h6-10,12-13,17,21H,1-5H3,(H2,20,22)/b18-15+", "smiles": "CS\\C(=C(/C#N)\\C(=O)N)\\NC(c1ccccc1)P(=O)(OC(C)C)OC(C)C"}, {"compound_id": 3441664, "pref_name": "O,O,O',O'-TETRAETHYL S,S'-PROPANE-1,3-DIYL DIPHOSPHOROTHIOATE", "inchikey": "PZDOWCZNZUHZRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H26O6P2S2/c1-5-14-18(12,15-6-2)20-10-9-11-21-19(13,16-7-3)17-8-4/h5-11H2,1-4H3", "smiles": "CCOP(=O)(OCC)SCCCSP(=O)(OCC)OCC"}, {"compound_id": 3227819, "pref_name": "1,2,3,8-TETRAHYDRO-1,2,3,3,8-PENTAMETHYL-5-(TRIFLUOROMETHYL)-7H-PYRROLO[3,2-G]QUINOLIN-7-ONE", "inchikey": "IOUKYANHUBKAIN-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19F3N2O/c1-9-16(2,3)12-6-10-11(17(18,19)20)7-15(23)22(5)13(10)8-14(12)21(9)4/h6-9H,1-5H3", "smiles": "O=C1C=C(C=2C=C3C(=CC2N1C)N(C)C(C)C3(C)C)C(F)(F)F"}, {"compound_id": 3434033, "pref_name": "METHYL 6-(4-NITROPHENYLSULFONYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "STFGVVPUWHKUHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13N3O6S/c1-29-20(24)14-4-2-5-15-18(14)21-16-6-3-7-17(19(16)22-15)30(27,28)13-10-8-12(9-11-13)23(25)26/h2-11H,1H3", "smiles": "COC(=O)c1cccc2nc3c(cccc3nc12)S(=O)(=O)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3432177, "pref_name": "SID864874 ", "inchikey": "PZAHEYNFUFWABS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClN2O3/c12-8-3-1-7(2-4-8)11-13-9(17-14-11)5-6-10(15)16/h1-4H,5-6H2,(H,15,16)", "smiles": "OC(=O)CCc1onc(n1)c2ccc(Cl)cc2"}, {"compound_id": 3457771, "pref_name": "4-(1H-INDOL-3-YLAZO)-N-M-TOLYL-BENZAMIDE", "inchikey": "XXWXLHUULUVQJX-QPLCGJKRSA-N", "inchi": "InChI=1S/C22H18N4O/c1-15-5-4-6-18(13-15)24-22(27)16-9-11-17(12-10-16)25-26-21-14-23-20-8-3-2-7-19(20)21/h2-14,23H,1H3,(H,24,27)/b26-25-", "smiles": "Cc1cccc(NC(=O)c2ccc(cc2)N=Nc3c[nH]c4ccccc34)c1"}, {"compound_id": 3429376, "pref_name": "3,4,5-TRIMETHOXYBENZOIC ACID", "inchikey": "SJSOFNCYXJUNBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)", "smiles": "COc1cc(cc(OC)c1OC)C(=O)O"}, {"compound_id": 3454792, "pref_name": "6-FLUORO-1-METHYL-5,7-DINITRO-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "ZJRHYIJTIMFINV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11FN2O4/c1-6-3-2-4-7-8(6)5-9(13(15)16)10(12)11(7)14(17)18/h5-6H,2-4H2,1H3", "smiles": "CC1CCCc2c1cc(c(F)c2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3454081, "pref_name": "N-(2,6-DICHLOROPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "DZRPMKHOFPOJQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2O/c1-2-14-13-6-12-9-7(10)4-3-5-8(9)11/h3-6H,2H2,1H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1c(Cl)cccc1Cl"}, {"compound_id": 3447093, "pref_name": "XYLOCCENSIN S", "inchikey": "OYXNCSDIMIKPHP-YWKUWNIZSA-N", "inchi": "InChI=1S/C35H40O16/c1-15(36)45-20-12-33-30(6)23(22(40)25(41)43-8)28(4)14-32(30,42)35(48-17(3)38,26(28)46-16(2)37)27-34(33,51-31(7,49-27)50-33)19-11-21(39)47-24(29(19,20)5)18-9-10-44-13-18/h9-11,13,20,22-24,26-27,40,42H,12,14H2,1-8H3/t20-,22+,23-,24-,26-,27-,28-,29-,30+,31-,32+,33-,34+,35-/m1/s1", "smiles": "COC(=O)[C@@H](O)[C@@H]1[C@@]2(C)C[C@]3(O)[C@@]1(C)[C@]45C[C@@H](OC(=O)C)[C@]6(C)[C@H](OC(=O)C=C6[C@@]47O[C@](C)(O[C@H]7[C@]3(OC(=O)C)[C@@H]2OC(=O)C)O5)c8cocc8"}, {"compound_id": 3428991, "pref_name": "2-NITROBENZALDEHYDE", "inchikey": "CMWKITSNTDAEDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H", "smiles": "[O-][N+](=O)c1ccccc1C=O"}, {"compound_id": 3435487, "pref_name": "PROPYL 2-(6-BROMO-5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)BENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "IQJZJDRGTMGVIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20BrN3O4S2/c1-5-6-25-14(23)9-27-16-20-11-8-12(10(19)7-13(11)28-16)22-17(24)26-15(21-22)18(2,3)4/h7-8H,5-6,9H2,1-4H3", "smiles": "CCCOC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Br)cc2s1"}, {"compound_id": 3430469, "pref_name": "5-O-METHYLEMBELIN", "inchikey": "KHBJLRRAMCJZLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3", "smiles": "CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O"}, {"compound_id": 3204458, "pref_name": "BENZYLDECYLBIS(2-HYDROXYPROPYL)AMMONIUM CHLORIDE", "inchikey": "BOKDXRHWFDZHBH-UHFFFAOYSA-M", "inchi": "InChI=1/C23H42NO2.ClH/c1-4-5-6-7-8-9-10-14-17-24(18-21(2)25,19-22(3)26)20-23-15-12-11-13-16-23;/h11-13,15-16,21-22,25-26H,4-10,14,17-20H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].OC(C)C[N+](CC=1C=CC=CC1)(CCCCCCCCCC)CC(O)C"}, {"compound_id": 3206780, "pref_name": "THIOCTIC ACID", "inchikey": "AGBQKNBQESQNJD-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1", "smiles": "OC(=O)CCCC[C@H]1CCSS1"}, {"compound_id": 3196812, "pref_name": "2'-HYDROXY-6'-METHOXYCHALCONE", "inchikey": "ZGXVPIGRFJUIEA-ZHACJKMWSA-N", "inchi": "InChI=1/C16H14O3/c1-19-15-9-5-8-13(17)16(15)14(18)11-10-12-6-3-2-4-7-12/h2-11,17H,1H3", "smiles": "O=C(C=CC=1C=CC=CC1)C=2C(O)=CC=CC2OC"}, {"compound_id": 3262001, "pref_name": "SULFABROMOMETHAZINE", "inchikey": "KWXCNODTHBHSIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)", "smiles": "Cc1c(c(nc(n1)NS(=O)(=O)c2ccc(cc2)N)C)Br"}, {"compound_id": 3218552, "pref_name": "N-METHYLOL-N'-STEARYLUREA", "inchikey": "AZJVWYOHZJOLDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-20(24)22-19-23/h23H,2-19H2,1H3,(H2,21,22,24)", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)NCO"}, {"compound_id": 3458801, "pref_name": "N-(2,6-DIFLUOROBENZYLIDENE)-3-(4-(TRIFLUOROMETHYL)BENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "OUNIOOMADKGXPP-VYVUJPJFSA-N", "inchi": "InChI=1S/C23H18F5N5O2S2/c1-13(2)19-11-36-21(30-19)20-31-32-22(33(20)29-10-16-17(24)4-3-5-18(16)25)37(34,35)12-14-6-8-15(9-7-14)23(26,27)28/h3-11,13H,12H2,1-2H3/b29-10+", "smiles": "CC(C)c1csc(n1)c2nnc(n2\\N=C\\c3c(F)cccc3F)S(=O)(=O)Cc4ccc(cc4)C(F)(F)F"}, {"compound_id": 3237233, "pref_name": "CIPAZOXAPINE", "inchikey": "MUAHMQUPOQGKOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N2O/c26-16-19-9-10-25-23(15-19)21-12-14-27(17-18-5-1-2-6-18)13-11-20(21)22-7-3-4-8-24(22)28-25/h3-4,7-10,15,18H,1-2,5-6,11-14,17H2", "smiles": "N#Cc1ccc2Oc3ccccc3C4=C(CCN(CC4)CC5CCCC5)c2c1"}, {"compound_id": 3249863, "pref_name": "3,3-DIETHOXYPROPYNE", "inchikey": "RGUXEWWHSQGVRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-4-7(8-5-2)9-6-3/h1,7H,5-6H2,2-3H3", "smiles": "CCOC(OCC)C#C"}, {"compound_id": 3254515, "pref_name": "(+)-TAXIFOLIN", "inchikey": "CXQWRCVTCMQVQX-LSDHHAIUSA-N", "inchi": "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1", "smiles": "C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O"}, {"compound_id": 3201878, "pref_name": "3-PROPYLPYRIDINE", "inchikey": "MLAXEZHEGARMPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-2-4-8-5-3-6-9-7-8/h3,5-7H,2,4H2,1H3", "smiles": "CCCc1cnccc1"}, {"compound_id": 3201113, "pref_name": "5-?-CHOLESTAN-3-?-OL", "inchikey": "QYIXCDOBOSTCEI-NWKZBHTNSA-N", "inchi": "InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 2133659, "pref_name": "FOSAMPRENAVIR", "inchikey": "MLBVMOWEQCZNCC-OEMFJLHTSA-N", "inchi": "InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1", "smiles": "CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3250336, "pref_name": "2-METHOXY-4-PROP-1-ENYLPHENYL PHENYLACETATE", "inchikey": "YYLCMLYMJHKLEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3", "smiles": "COc1cc(C=CC)ccc1OC(=O)Cc2ccccc2"}, {"compound_id": 3206931, "pref_name": "ETHYL N-(N-FORMYL-3-PHENYL-L-ALANYL)-3-PHENYL-L-ALANINATE", "inchikey": "WMNMKMOXKDFVCM-OALUTQOASA-N", "inchi": "InChI=1S/C21H24N2O4/c1-2-27-21(26)19(14-17-11-7-4-8-12-17)23-20(25)18(22-15-24)13-16-9-5-3-6-10-16/h3-12,15,18-19H,2,13-14H2,1H3,(H,22,24)(H,23,25)/t18-,19-/m0/s1", "smiles": "CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC=O"}, {"compound_id": 3234801, "pref_name": "1,1,1,2-TETRACHLORO-2,2-DIFLUOROETHANE", "inchikey": "SLGOCMATMKJJCE-UHFFFAOYSA-N", "inchi": "InChI=1/C2Cl4F2/c3-1(4,5)2(6,7)8", "smiles": "FC(F)(Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3212604, "pref_name": "1,4-BIS(1-OXODODECYL)PIPERAZINE", "inchikey": "IGWXRAMPNLUISR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H54N2O2/c1-3-5-7-9-11-13-15-17-19-21-27(31)29-23-25-30(26-24-29)28(32)22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)N1CCN(CC1)C(=O)CCCCCCCCCCC"}, {"compound_id": 3214324, "pref_name": "3,4-DIFLUOROBENZYLAMINE", "inchikey": "PHLZUDXEBCQHKM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2", "smiles": "FC1=CC=C(C=C1F)CN"}, {"compound_id": 3239925, "pref_name": "ENDO-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 2-PROPYLVALERATE", "inchikey": "VLSNGHXZFCXIFJ-FICVDOATSA-N", "inchi": "InChI=1/C16H29NO2/c1-4-6-12(7-5-2)16(18)19-15-10-13-8-9-14(11-15)17(13)3/h12-15H,4-11H2,1-3H3", "smiles": "O=C(OC1CC2N(C)C(CC2)C1)C(CCC)CCC"}, {"compound_id": 3214364, "pref_name": "11-\u00df,21-DIHYDROXYPREGNA-4,17(20)-DIEN-3-ONE", "inchikey": "SBMHTRUNPKWTLU-QMERZLORSA-N", "inchi": "InChI=1/C21H30O3/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h8,11,16-19,22,24H,3-7,9-10,12H2,1-2H3", "smiles": "O=C1C=C2CCC3C4CCC(=CCO)C4(C)CC(O)C3C2(C)CC1"}, {"compound_id": 3257391, "pref_name": "6,7-DIMETHYL-2,3-DI-2-PYRIDYLQUINOXALINE", "inchikey": "NACXMBPTPBZQHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4/c1-13-11-17-18(12-14(13)2)24-20(16-8-4-6-10-22-16)19(23-17)15-7-3-5-9-21-15/h3-12H,1-2H3", "smiles": "Cc1cc2nc(c3ncccc3)c(nc2cc1C)c1ncccc1"}, {"compound_id": 3231936, "pref_name": "(2,4-DICHLORO-5-ISOPROPOXYPHENYL)HYDRAZINE", "inchikey": "GWHQKTAGVTYTJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12Cl2N2O/c1-5(2)14-9-4-8(13-12)6(10)3-7(9)11/h3-5,13H,12H2,1-2H3", "smiles": "CC(C)Oc1c(Cl)cc(Cl)c(NN)c1"}, {"compound_id": 2323672, "pref_name": "1.ALPHA.-HYDROXYVITAMIN D5", "inchikey": "NWFOBODUYTUMNC-VPSCEVSQSA-N", "inchi": "InChI=1S/C29H48O2/c1-7-22(19(2)3)11-10-20(4)26-14-15-27-23(9-8-16-29(26,27)6)12-13-24-17-25(30)18-28(31)21(24)5/h12-13,19-20,22,25-28,30-31H,5,7-11,14-18H2,1-4,6H3/b23-12+,24-13-/t20-,22-,25-,26-,27+,28+,29-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O"}, {"compound_id": 3429453, "pref_name": "(Z)-1-(5-(4-FLUOROBENZYL)FURAN-2-YL)-3-HYDROXY-3-(1H-1,2,4-TRIAZOL-3-YL)PROP-2-EN-1-ONE ", "inchikey": "HFHDGHOGHWXXDT-ZSOIEALJSA-N", "inchi": "InChI=1S/C16H12FN3O3/c17-11-3-1-10(2-4-11)7-12-5-6-15(23-12)13(21)8-14(22)16-18-9-19-20-16/h1-6,8-9,22H,7H2,(H,18,19,20)/b14-8-", "smiles": "O\\C(=C/C(=O)c1oc(Cc2ccc(F)cc2)cc1)\\c3nc[nH]n3"}, {"compound_id": 2127678, "pref_name": "PALBOCICLIB ISETHIONATE", "inchikey": "LYYVFHRFIJKPOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N7O2.C2H6O4S/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32;3-1-2-7(4,5)6/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);3H,1-2H2,(H,4,5,6)", "smiles": "CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.O=S(=O)(O)CCO"}, {"compound_id": 3260057, "pref_name": "2,3-DIMETHYL-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-2-BUTENAL", "inchikey": "XMCLBTZLLJMMOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-11-7-6-8-15(4,5)14(11)9-12(2)13(3)10-16/h7,10,14H,6,8-9H2,1-5H3", "smiles": "O=CC(=C(C)CC1C(=CCCC1(C)C)C)C"}, {"compound_id": 3123129, "pref_name": "FLORZOLOTAU", "inchikey": "XXNYLYXTRMQXJS-ZUVMSYQZSA-N", "inchi": "InChI=1S/C20H20FN3O2S/c1-22-19-9-6-14(12-23-19)4-2-3-5-20-24-17-8-7-16(10-18(17)27-20)26-13-15(25)11-21/h2-10,12,15,25H,11,13H2,1H3,(H,22,23)/b4-2+,5-3+", "smiles": "CNc1ccc(/C=C/C=C/c2nc3ccc(OCC(O)CF)cc3s2)cn1"}, {"compound_id": 3210322, "pref_name": "ACETIC ACID, PHENOXY-, 2-[ETHYL[4-[[2-(METHYLSULFONYL)-4-NITROPHENYL]AZO]PHENYL]AMINO]ETHYL ESTER", "inchikey": "JKUPLXDGBBCICA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N4O7S/c1-3-28(15-16-35-25(30)18-36-22-7-5-4-6-8-22)20-11-9-19(10-12-20)26-27-23-14-13-21(29(31)32)17-24(23)37(2,33)34/h4-14,17H,3,15-16,18H2,1-2H3/b27-26-", "smiles": "CCN(CCOC(=O)COc1ccccc1)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)C"}, {"compound_id": 3208479, "pref_name": "BISPHENOL Z", "inchikey": "SDDLEVPIDBLVHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2", "smiles": "Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O"}, {"compound_id": 3235640, "pref_name": "AZIRIDINIUM, 1-ETHYL-1-(2-HYDROXYETHYL)-, 2,4,6-TRINITROBENZENESULFONATE", "inchikey": "GUVVOTFAZHZDHR-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H3N3O9S.C6H14NO/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;1-2-7(3-4-7)5-6-8/h1-2H,(H,16,17,18);8H,2-6H2,1H3/q;+1/p-1", "smiles": "CC[N+]1(CCO)CC1.[O-][N+](=O)C1=CC(=C(C(=C1)[N+]([O-])=O)S([O-])(=O)=O)[N+]([O-])=O"}, {"compound_id": 3259390, "pref_name": "S-[2-(DIETHYLAMINO)ETHYL] A-PHENYLBENZENEETHANETHIOATE HYDROCHLORIDE", "inchikey": "MZWKCFGWAWRHDY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H25NOS.ClH/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H", "smiles": "Cl.O=C(SCCN(CC)CC)C(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3249075, "pref_name": "ESTRADIOL-17-PHENYLPROPIONATE", "inchikey": "LQWSQQKTZLDGME-RYIFMDQWSA-N", "inchi": "InChI=1S/C27H32O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3/t22-,23-,24+,25+,27+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1"}, {"compound_id": 3236331, "pref_name": "3-METHYLBUTYL 2-FUROATE", "inchikey": "FPBZWZKAUPNMMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-8(2)5-7-13-10(11)9-4-3-6-12-9/h3-4,6,8H,5,7H2,1-2H3", "smiles": "CC(C)CCOC(=O)c1ccco1"}, {"compound_id": 3457026, "pref_name": "6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE", "inchikey": "HOHNWEMSRSQMGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClN4O/c15-12-11(6-9-4-2-1-3-5-9)14(20)19-13(18-12)10(7-16)8-17-19/h1-5,8,20H,6H2", "smiles": "Oc1c(Cc2ccccc2)c(Cl)nc3c(cnn13)C#N"}, {"compound_id": 3245549, "pref_name": "3-(2-HYDROXYPHENYL)-1-PHENYLPROPAN-1-ONE", "inchikey": "QYBJSUYYMXLWIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-9,16H,10-11H2", "smiles": "Oc1c(CCC(=O)c2ccccc2)cccc1"}, {"compound_id": 3431097, "pref_name": "N'-(3-BROMOBENZYLIDENE)ISONICOTINOHYDRAZIDE ", "inchikey": "LSYUIYJPXRDLRH-CXUHLZMHSA-N", "inchi": "InChI=1S/C13H10BrN3O/c14-12-3-1-2-10(8-12)9-16-17-13(18)11-4-6-15-7-5-11/h1-9H,(H,17,18)/b16-9+", "smiles": "Brc1cccc(\\C=N\\NC(=O)c2ccncc2)c1"}, {"compound_id": 3460409, "pref_name": "(S,E)-7-HYDROXY-N-PHENETHYLTETRADEC-4-ENAMIDE", "inchikey": "XBITUHSXOOKGCA-AKERNLMBSA-N", "inchi": "InChI=1S/C22H35NO2/c1-2-3-4-5-10-15-21(24)16-11-7-12-17-22(25)23-19-18-20-13-8-6-9-14-20/h6-9,11,13-14,21,24H,2-5,10,12,15-19H2,1H3,(H,23,25)/b11-7+/t21-/m0/s1", "smiles": "CCCCCCC[C@H](O)C\\C=C\\CCC(=O)NCCc1ccccc1"}, {"compound_id": 3430433, "pref_name": "JANERIN", "inchikey": "HEJVISJCOQSDIH-URUZQALBSA-N", "inchi": "InChI=1S/C19H22O7/c1-8-4-12(25-17(22)9(2)6-20)14-10(3)18(23)26-16(14)15-11(8)5-13(21)19(15)7-24-19/h11-16,20-21H,1-7H2/t11-,12-,13-,14+,15-,16-,19+/m0/s1", "smiles": "OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@]3(CO3)[C@@H]2[C@H]4OC(=O)C(=C)[C@H]14"}, {"compound_id": 3250979, "pref_name": "2-AMINOBENZENE-1,4-DISULFONIC ACID", "inchikey": "LDCCBULMAFILCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)", "smiles": "Nc1cc(ccc1S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3196708, "pref_name": "ACETAMIDE, N-[4-(1-OXOPROPYL)PHENYL]-", "inchikey": "JGCDYYAXNUYBHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-3-11(14)9-4-6-10(7-5-9)12-8(2)13/h4-7H,3H2,1-2H3,(H,12,13)", "smiles": "CCC(=O)c1ccc(NC(=O)C)cc1"}, {"compound_id": 3218425, "pref_name": "2-[4-(4-HYDROXYBENZENE-1-SULFONYL)PHENOXY]-N-{5-[(METHANESULFONYL)AMINO]-2-[4-(2,4,4-TRIMETHYLPENTAN-2-YL)PHENOXY]PHENYL}-4,4-DIMETHYL-3-OXOPENTANAMIDE", "inchikey": "ADEHPEDTWPPVHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H48N2O9S2/c1-38(2,3)25-40(7,8)26-10-15-29(16-11-26)50-34-23-12-27(42-52(9,46)47)24-33(34)41-37(45)35(36(44)39(4,5)6)51-30-17-21-32(22-18-30)53(48,49)31-19-13-28(43)14-20-31/h10-24,35,42-43H,25H2,1-9H3,(H,41,45)", "smiles": "CC(C)(C)CC(C)(C)c1ccc(Oc2ccc(NS(C)(=O)=O)cc2NC(=O)C(Oc2ccc(cc2)S(=O)(=O)c2ccc(O)cc2)C(=O)C(C)(C)C)cc1"}, {"compound_id": 3203236, "pref_name": "2-CHLORONICOTINIC ACID", "inchikey": "IBRSSZOHCGUTHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)", "smiles": "OC(=O)c1cccnc1Cl"}, {"compound_id": 3431679, "pref_name": "3-PHENYL-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "YCLNNSSAFUQKBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N5/c1-2-4-11(5-3-1)14-8-17-15-9-16-13(10-20(14)15)12-6-18-19-7-12/h1-10H,(H,18,19)", "smiles": "c1ccc(cc1)c2cnc3cnc(cn23)c4cn[nH]c4"}, {"compound_id": 3215465, "pref_name": "P-MENTHA-1(7),3-DIENE", "inchikey": "SCWPFSIZUZUCCE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3", "smiles": "C=C1CC=C(CC1)C(C)C"}, {"compound_id": 3457973, "pref_name": "N-(5-(2-(5-(3-METHYLBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL-)4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "DUDWIYZDQUVJPK-JLFGYZAPSA-N", "inchi": "InChI=1S/C30H25N5O4S2/c1-18-8-7-9-20(16-18)17-24-28(38)35(22-10-5-4-6-11-22)30(40-24)34-33-27(37)25-19(2)31-29(41-25)32-26(36)21-12-14-23(39-3)15-13-21/h4-17H,1-3H3,(H,33,37)(H,31,32,36)/b24-17-,34-30-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/S\\C(=C/c4cccc(C)c4)\\C(=O)N3c5ccccc5"}, {"compound_id": 3213037, "pref_name": "3,6-DIAMINO-2,7,10-TRIMETHYLACRIDINIUM CHLORIDE", "inchikey": "ADAOOVVYDLASGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17N3.ClH/c1-9-4-11-6-12-5-10(2)14(18)8-16(12)19(3)15(11)7-13(9)17;/h4-8H,1-3H3,(H3,17,18);1H", "smiles": "[Cl-].NC=1C=C2C(C=C3C=C(C(N)=CC3=[N+]2C)C)=CC1C"}, {"compound_id": 3198289, "pref_name": "2,2-DIMETHYL-1,3-DIOXOLANE", "inchikey": "SIJBDWPVNAYVGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-5(2)6-3-4-7-5/h3-4H2,1-2H3", "smiles": "CC1(C)OCCO1"}, {"compound_id": 3448809, "pref_name": "2-(1H-BENZIMIDAZOL-2-YL)-5-ISOPROPYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "ABNKAAZHTKITKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4OS/c1-7(2)18-12-16-15-11(17-12)10-13-8-5-3-4-6-9(8)14-10/h3-7H,1-2H3,(H,13,14)", "smiles": "CC(C)Sc1oc(nn1)c2nc3ccccc3[nH]2"}, {"compound_id": 3434928, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[3,5-(DITRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "WSNZLYCBUGVVAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F6IN2O3/c1-19(2,10-33-3)30-18(32)16-14(5-4-6-15(16)28)17(31)29-13-8-11(20(22,23)24)7-12(9-13)21(25,26)27/h4-9H,10H2,1-3H3,(H,29,31)(H,30,32)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3229893, "pref_name": "2'',3,3',3'''-TETRAMETHYL-1,1':4',1'':4'',1'''-QUATERPHENYL", "inchikey": "IVWXXNXSMQULGO-UHFFFAOYSA-N", "inchi": "InChI=1/C28H26/c1-19-7-5-9-23(15-19)25-11-13-27(21(3)17-25)28-14-12-26(18-22(28)4)24-10-6-8-20(2)16-24/h5-18H,1-4H3", "smiles": "C1=CC(=CC(=C1)C)C2=CC=C(C3=CC=C(C=C3C)C4=CC=CC(=C4)C)C(=C2)C"}, {"compound_id": 3195936, "pref_name": "PENTYL VALERATE", "inchikey": "FGPPDYNPZTUNIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3", "smiles": "CCCCCOC(=O)CCCC"}, {"compound_id": 3215483, "pref_name": "4-METHYLPYRAZOLE", "inchikey": "RIKMMFOAQPJVMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)", "smiles": "Cc1cn[nH]c1"}, {"compound_id": 3250276, "pref_name": "OXDRALAZINE", "inchikey": "POFDNYKJHWKGDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N5O2/c9-10-7-1-2-8(12-11-7)13(3-5-14)4-6-15/h1-2,14-15H,3-6,9H2,(H,10,11)", "smiles": "[H+].[H+].[Cl-].[Cl-].NNc1ccc(nn1)N(CCO)CCO"}, {"compound_id": 3196166, "pref_name": "ETHYL N-ACETYL-3-PHENYL-L-ALANINATE", "inchikey": "YIVZYFDBEPMPNL-LBPRGKRZSA-N", "inchi": "InChI=1/C13H17NO3/c1-3-17-13(16)12(14-10(2)15)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,14,15)", "smiles": "O=C(OCC)C(NC(=O)C)CC=1C=CC=CC1"}, {"compound_id": 3224793, "pref_name": "C13 ALCOHOL, 5 EO 1 T-BUO", "inchikey": "FZUYLXGEPVHVAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H56O7/c1-27(2,3)34-17-14-12-10-8-6-4-5-7-9-11-13-16-29-19-21-31-23-25-33-26-24-32-22-20-30-18-15-28/h28H,4-26H2,1-3H3", "smiles": "OCCOCCOCCOCCOCCOCCCCCCCCCCCCCOC(C)(C)C"}, {"compound_id": 3199674, "pref_name": "C10-SAS", "inchikey": "CLHWZDBKYXSFFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O3S/c1-3-5-7-9-10(8-6-4-2)14(11,12)13/h10H,3-9H2,1-2H3,(H,11,12,13)", "smiles": "O=S(O)(=O)C(CCCCC)CCCC"}, {"compound_id": 3199148, "pref_name": "N-ACETYLNEURAMINOYLLACTOSE", "inchikey": "OIZGSVFYNBZVIK-FHHHURIISA-N", "inchi": "InChI=1S/C23H39NO19/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-/m0/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O"}, {"compound_id": 3210971, "pref_name": "5-AMINOTOLUENE-2-SULPHONAMIDE", "inchikey": "PPGSUPFDLFLUAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2S/c1-5-4-6(8)2-3-7(5)12(9,10)11/h2-4H,8H2,1H3,(H2,9,10,11)", "smiles": "Cc1c(ccc(N)c1)S(=O)(=O)N"}, {"compound_id": 3201506, "pref_name": "2-AZABICYCLO[2.2.1]HEPTANE, 2-METHYL-", "inchikey": "LLAMAEIOZLEXMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N/c1-8-5-6-2-3-7(8)4-6/h6-7H,2-5H2,1H3", "smiles": "CN1CC2CCC1C2"}, {"compound_id": 3219665, "pref_name": "4-(1-METHYL-1-PHENYLETHYL)PHENYL ACETATE", "inchikey": "AWLNMOJGJLOVGR-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18O2/c1-13(18)19-16-11-9-15(10-12-16)17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C)C"}, {"compound_id": 3204969, "pref_name": "2-HYDROXYISOPROPYL 4-OXO-4-[[2-(2-OXOIMIDAZOLIDIN-1-YL)ETHYL]AMINO]ISOCROTONATE", "inchikey": "DSMSRPBXKPPAFV-IHWYPQMZSA-N", "inchi": "InChI=1/C12H19N3O5/c1-9(8-16)20-11(18)3-2-10(17)13-4-6-15-7-5-14-12(15)19/h2-3,9,16H,4-8H2,1H3,(H,13,17)(H,14,19)", "smiles": "O=C(OC(C)CO)C=CC(=O)NCCN1C(=O)NCC1"}, {"compound_id": 3202558, "pref_name": "3-PHENYLPROPYL ACETATE", "inchikey": "JRJGKUTZNBZHNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3", "smiles": "CC(=O)OCCCc1ccccc1"}, {"compound_id": 3221422, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-3-[[4-(AMINOSULFONYL)PHENYL]AZO]-6-[[5-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-2-SULFOPHENYL]AZO]-5-HYDROXY-, TRISODIUM SALT", "inchikey": "WAADIRALQLGNHV-UHFFFAOYSA-K", "inchi": "InChI=1/C26H18ClF2N9O12S4.3Na/c27-19-24(28)33-26(29)34-25(19)32-12-3-6-15(52(42,43)44)14(9-12)36-38-22-17(54(48,49)50)8-10-7-16(53(45,46)47)21(20(30)18(10)23(22)39)37-35-11-1-4-13(5-2-11)51(31,40)41;;;/h1-9,39H,30H2,(H2,31,40,41)(H,32,33,34)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(C=C4)S(=O)(=O)N)C3N)S(=O)(=O)[O-])NC=5N=C(F)N=C(F)C5Cl"}, {"compound_id": 3203702, "pref_name": "DIMETHOXYMETHYL-(ISOCYANATOMETHYL)SILICON", "inchikey": "NMRBBCYOSANDLY-UHFFFAOYSA-N", "smiles": "N(=C=O)C[SiH2]C(OC)OC"}, {"compound_id": 3441865, "pref_name": "(1'R,3R,3'S,7'S,12'R)-12'-HYDROXY-4',4',7,7,12',14'-HEXAMETHYL-2,7-DIHYDRO-1H-9',14'-DIAZASPIRO[[1,4]DIOXEPINO[2,3-G]INDOLE-3,5'-TETRACYCLO[5.5.2.0^{1,9}.0^{3,7}]TETRADECANE]-2,10',13'-TRIONE", "inchikey": "HHMKOJPJOSZYET-MGUBYGHDSA-N", "inchi": "InChI=1S/C28H33N3O6/c1-23(2)9-10-36-20-16(37-23)8-7-15-19(20)29-21(33)27(15)13-26-14-31-18(32)12-25(5,35)28(31,22(34)30(26)6)11-17(26)24(27,3)4/h7-10,17,35H,11-14H2,1-6H3,(H,29,33)/t17-,25+,26+,27+,28-/m0/s1", "smiles": "CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@]14CN2C(=O)C[C@@]3(C)O)C(=O)Nc6c7OC=CC(C)(C)Oc7ccc56"}, {"compound_id": 3435094, "pref_name": "2-INDOLYLMETHANAMINE", "inchikey": "RNAODKZCUVVPEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5,11H,6,10H2", "smiles": "NCc1cc2ccccc2[nH]1"}, {"compound_id": 3451497, "pref_name": "(2E,7E)-BIS(2,5-DIMETHOXYBENZYLIDENE)CYCLOHEPTANONE", "inchikey": "QOVCHXXDOAJPKQ-HBKJEHTGSA-N", "inchi": "InChI=1S/C25H28O5/c1-27-21-9-11-23(29-3)19(15-21)13-17-7-5-6-8-18(25(17)26)14-20-16-22(28-2)10-12-24(20)30-4/h9-16H,5-8H2,1-4H3/b17-13+,18-14+", "smiles": "COc1ccc(OC)c(\\C=C\\2/CCCC\\C(=C/c3cc(OC)ccc3OC)\\C2=O)c1"}, {"compound_id": 3218259, "pref_name": "P-ISOPROPYLANISOLE", "inchikey": "JULZQKLZSNOEEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-8(2)9-4-6-10(11-3)7-5-9/h4-8H,1-3H3", "smiles": "COc1ccc(cc1)C(C)C"}, {"compound_id": 3445018, "pref_name": "{N-(3,4-DIMETHOXY-2-CHLOROBENZYLIDENAMINO)-GUANIDINE}", "inchikey": "FGEWTNKUNGVHKT-LHHJGKSTSA-N", "inchi": "InChI=1S/C10H13ClN4O2/c1-16-7-4-3-6(5-14-15-10(12)13)8(11)9(7)17-2/h3-5H,1-2H3,(H4,12,13,15)/b14-5+", "smiles": "COc1ccc(\\C=N\\NC(=N)N)c(Cl)c1OC"}, {"compound_id": 3224178, "pref_name": "5-(BENZOYLAMINO)-2,4-DIMETHOXYBENZENEDIAZONIUM CHLORIDE HYDROCHLORIDE", "inchikey": "RSDJMBZUSBYMEO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H13N3O3.2ClH/c1-20-13-9-14(21-2)12(18-16)8-11(13)17-15(19)10-6-4-3-5-7-10;;/h3-9H,1-2H3;2*1H", "smiles": "[Cl-].Cl.N#[N+]C=1C=C(NC(=O)C=2C=CC=CC2)C(OC)=CC1OC"}, {"compound_id": 3199172, "pref_name": "3'-HYDROXY REPAGLINIDE(MIXTURE OF DIASTEREOMERS)", "inchikey": "OBMAZJVHPAVADF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N2O5/c1-4-34-25-15-19(11-12-22(25)27(32)33)16-26(31)28-23(14-18(2)3)21-9-5-6-10-24(21)29-13-7-8-20(30)17-29/h5-6,9-12,15,18,20,23,30H,4,7-8,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33)", "smiles": "CCOc1cc(ccc1C(=O)O)CC(=NC(CC(C)C)c1ccccc1N1CCCC(C1)O)O"}, {"compound_id": 3216887, "pref_name": "2-ETHYLISONICOTINAMIDE", "inchikey": "LWTBJUQFUISATQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N2O/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)", "smiles": "O=C(N)C=1C=CN=C(C1)CC"}, {"compound_id": 3245205, "pref_name": "DIETHYL PHTHALATE", "inchikey": "FLKPEMZONWLCSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCOC(=O)c1ccccc1C(=O)OCC"}, {"compound_id": 3457074, "pref_name": "6-(BENZYLSULFONYL)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "ILWHQMDFSXRLBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO5S2/c1-20(15,16)19-12-8-5-9-13(14-12)21(17,18)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3", "smiles": "CS(=O)(=O)Oc1cccc(n1)S(=O)(=O)Cc2ccccc2"}, {"compound_id": 3453119, "pref_name": "2-BROMO-N-[2-(3-CHLOROPHENYL)-4-OXO-1,3-THIAZOLIDIN-3-YL]-5-METHOXYBENZAMIDE", "inchikey": "XSAAIZAQHZBPRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrClN2O3S/c1-24-12-5-6-14(18)13(8-12)16(23)20-21-15(22)9-25-17(21)10-3-2-4-11(19)7-10/h2-8,17H,9H2,1H3,(H,20,23)", "smiles": "COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)c3cccc(Cl)c3"}, {"compound_id": 3428414, "pref_name": "4'-[3-BUTYL-1-(2-CHLORO-5-PENTANOYL-PHENYL)-5-OXO-1,5-DIHYDRO-[1,2,4]TRIAZOL-4-YLMETHYL]-3'-FLUORO-BIPHENYL-2-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDE ", "inchikey": "NBQPMNATMOGLNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H40ClFN4O6S/c1-6-8-13-30(42)24-18-19-27(36)29(21-24)41-34(44)40(32(38-41)15-9-7-2)22-25-17-16-23(20-28(25)37)26-12-10-11-14-31(26)48(45,46)39-33(43)47-35(3,4)5/h10-12,14,16-21H,6-9,13,15,22H2,1-5H3,(H,39,43)", "smiles": "CCCCC(=O)c1ccc(Cl)c(c1)N2N=C(CCCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O"}, {"compound_id": 3430158, "pref_name": "2-(2-(2-CHLOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "NNFXFQQKEWGYDA-QOCHGBHMSA-N", "inchi": "InChI=1S/C19H18ClN3O2S/c1-23-14(11-18(24)21-13-7-9-15(25-2)10-8-13)12-26-19(23)22-17-6-4-3-5-16(17)20/h3-10,12H,11H2,1-2H3,(H,21,24)/b22-19-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3ccccc3Cl)\\N2C)cc1"}, {"compound_id": 3456839, "pref_name": "2-BUTOXY-6-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)BENZOIC ACID", "inchikey": "ZYVRSWBLGIFOSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O6/c1-4-5-9-24-11-7-6-8-12(15(11)16(20)21)25-17-18-13(22-2)10-14(19-17)23-3/h6-8,10H,4-5,9H2,1-3H3,(H,20,21)", "smiles": "CCCCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O"}, {"compound_id": 3218899, "pref_name": "TRIACETOXYSCIRPENOL", "inchikey": "YWQOKOBRSAAKTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O8/c1-11-6-7-20(9-25-12(2)22)15(8-11)29-18-16(27-13(3)23)17(28-14(4)24)19(20,5)21(18)10-26-21/h8,15-18H,6-7,9-10H2,1-5H3", "smiles": "CC(=O)OCC12CCC(C)=CC1OC1C(OC(C)=O)C(OC(C)=O)C2(C)C11CO1"}, {"compound_id": 3441252, "pref_name": "2-CHLORO-5-((3-METHYL-2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "JXSUMRMXPZBZHI-DHZHZOJOSA-N", "inchi": "InChI=1S/C11H13ClN4O2/c1-14-4-5-15(11(14)8-16(17)18)7-9-2-3-10(12)13-6-9/h2-3,6,8H,4-5,7H2,1H3/b11-8+", "smiles": "CN1CCN(Cc2ccc(Cl)nc2)/C/1=C/[N+](=O)[O-]"}, {"compound_id": 3206957, "pref_name": "DISODIUM 4-AMINO-3,6-BIS[[4-[[4-(DIETHYLAMINO)-2-HYDROXYPHENYL]AZO]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "HBIFDTIIRJWYIQ-UHFFFAOYSA-L", "inchi": "InChI=1/C42H43N11O9S2.2Na/c1-5-52(6-2)30-17-19-32(34(54)23-30)48-44-26-9-13-28(14-10-26)46-50-40-36(63(57,58)59)21-25-22-37(64(60,61)62)41(42(56)38(25)39(40)43)51-47-29-15-11-27(12-16-29)45-49-33-20-18-31(24-35(33)55)53(7-3)8-4;;/h9-24,54-56H,5-8,43H2,1-4H3,(H,57,58,59)(H,60,61,62);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4O)N(CC)CC)C=C3)C(N)=C2C(O)=C1N=NC5=CC=C(N=NC6=CC=C(C=C6O)N(CC)CC)C=C5)S(=O)(=O)[O-]"}, {"compound_id": 3446472, "pref_name": "2-(3'-CYCLOBUTOXY-3,5-DIFLUOROBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "BDIWXOOWBTWXGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18F2N2O3/c23-18-11-14(13-4-1-7-16(10-13)29-15-5-2-6-15)12-19(24)20(18)26-21-17(22(27)28)8-3-9-25-21/h1,3-4,7-12,15H,2,5-6H2,(H,25,26)(H,27,28)", "smiles": "OC(=O)c1cccnc1Nc2c(F)cc(cc2F)c3cccc(OC4CCC4)c3"}, {"compound_id": 3255350, "pref_name": "TIAMENIDINE", "inchikey": "CVWILQHZFWRYPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN3S/c1-5-4-13-7(9)6(5)12-8-10-2-3-11-8/h4H,2-3H2,1H3,(H2,10,11,12)", "smiles": "[H+].[Cl-].Cc1csc(Cl)c1NC2=NCCN2"}, {"compound_id": 3240745, "pref_name": "4-BROMOPHENYLACETONITRILE", "inchikey": "MFHFWRBXPQDZSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2", "smiles": "Brc1ccc(CC#N)cc1"}, {"compound_id": 3227210, "pref_name": "2-METHOXY-5-METHYL-4-[(4-METHYL-2-NITROPHENYL)AZO]BENZENEDIAZONIUM", "inchikey": "MNGIEBPLECQOJF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N5O3/c1-9-4-5-11(14(6-9)20(21)22)18-19-12-8-15(23-3)13(17-16)7-10(12)2/h4-8H,1-3H3/q+1", "smiles": "COc2cc(N=Nc1ccc(C)cc1[N+]([O-])=O)c(C)cc2[N+]#N"}, {"compound_id": 3451736, "pref_name": "METHYL 4-(4-FLUOROPHENYL)-1,6-DIMETHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "KMPNKBZTHNCKAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15FN2O3/c1-8-11(13(18)20-3)12(16-14(19)17(8)2)9-4-6-10(15)7-5-9/h4-7,12H,1-3H3,(H,16,19)", "smiles": "COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(F)cc2"}, {"compound_id": 3428251, "pref_name": "VERATRIC ACID", "inchikey": "DAUAQNGYDSHRET-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)", "smiles": "COc1ccc(cc1OC)C(=O)O"}, {"compound_id": 3456967, "pref_name": "1-(4-CHLORO-2-FLUORO-5-(4-NITROPHENOXY)PHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "FDPDPIOXSVCHJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClF3N4O4/c1-8-21-23(16(25)22(8)15(19)20)13-7-14(11(17)6-12(13)18)28-10-4-2-9(3-5-10)24(26)27/h2-7,15H,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(Oc3ccc(cc3)[N+](=O)[O-])c(Cl)cc2F"}, {"compound_id": 3452308, "pref_name": "2-(2-((3-HYDROXY-4-METHOXYBENZYLIDENE)HYDRAZONO)-3-PHENYL-2,3-DIHYDROTHIAZOL-4-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "ONBOCJJUMJXBQZ-NFRIGNNNSA-N", "inchi": "InChI=1S/C23H17N3O4S/c1-30-22-10-7-15(11-21(22)29)13-24-25-23-26(16-5-3-2-4-6-16)19(14-31-23)18-12-17(27)8-9-20(18)28/h2-14,29H,1H3/b24-13+,25-23-", "smiles": "COc1ccc(\\C=N\\N=C\\2/SC=C(N2c3ccccc3)C4=CC(=O)C=CC4=O)cc1O"}, {"compound_id": 3458428, "pref_name": "1,3,4-TRIBENZYL-5-HYDROXY-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "DZTSJPNBPICINL-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34N2O2/c36-32-30(22-21-26-13-5-1-6-14-26)34(24-28-17-9-3-10-18-28)33(37)35(25-29-19-11-4-12-20-29)31(32)23-27-15-7-2-8-16-27/h1-20,30-32,36H,21-25H2", "smiles": "OC1C(CCc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4ccccc4)C1Cc5ccccc5"}, {"compound_id": 3205953, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[3-METHYL-4-[(1R)-3-(METHYLAMINO)-1-PHENYLPROPOXY]PHENOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "DJWNPJFKTPNTAE-RBEFBJKVSA-N", "inchi": "InChI=1S/C23H29NO8/c1-13-12-15(30-23-20(27)18(25)19(26)21(32-23)22(28)29)8-9-16(13)31-17(10-11-24-2)14-6-4-3-5-7-14/h3-9,12,17-21,23-27H,10-11H2,1-2H3,(H,28,29)/t17-,18+,19+,20-,21+,23?/m1/s1", "smiles": "Cc1cc(ccc1O[C@H](CCNC)c1ccccc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3454071, "pref_name": "N-(4-CHLOROPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "BHEHUDADFHVGMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O/c1-2-13-12-7-11-9-5-3-8(10)4-6-9/h3-7H,2H2,1H3,(H,11,12)", "smiles": "CCO\\N=C\\Nc1ccc(Cl)cc1"}, {"compound_id": 3206753, "pref_name": "5-FLUORO-1H-INDOLE", "inchikey": "ODFFPRGJZRXNHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H", "smiles": "FC=1C=CC=2NC=CC2C1"}, {"compound_id": 3237220, "pref_name": "1-(3,3,5-TRIMETHYL-1-CYCLOHEXEN-1-YL)PENT-4-EN-1-ONE", "inchikey": "PLNUVHGSLMJVPB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-5-6-7-13(15)12-8-11(2)9-14(3,4)10-12/h5,10-11H,1,6-9H2,2-4H3", "smiles": "O=C(C1=CC(C)(C)CC(C)C1)CCC=C"}, {"compound_id": 3431308, "pref_name": "LASIOCARPINE", "inchikey": "QHOZSLCIKHUPSU-PNFBIMPKSA-N", "inchi": "InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21+/m0/s1", "smiles": "CO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\\C(=C/C)\\C)[C@@H]12)C(C)(C)O"}, {"compound_id": 3453899, "pref_name": "1-(3-CHLOROBENZYL)-2-PHENYL-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "SVDCOKVFNKFYNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2/c17-15-8-4-5-13(11-15)12-19-10-9-18-16(19)14-6-2-1-3-7-14/h1-8,11H,9-10,12H2", "smiles": "Clc1cccc(CN2CCN=C2c3ccccc3)c1"}, {"compound_id": 3253264, "pref_name": "2-[[3-CHLORO-4-[(2-CYANOETHYL)AMINO]PHENYL]AZO]-5-NITROBENZONITRILE", "inchikey": "GBMGRRMYWVRVOC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11ClN6O2/c17-14-9-12(2-4-16(14)20-7-1-6-18)21-22-15-5-3-13(23(24)25)8-11(15)10-19/h2-5,8-9,20H,1,7H2", "smiles": "N#CC1=CC(=CC=C1N=NC2=CC=C(NCCC#N)C(Cl)=C2)[N+](=O)[O-]"}, {"compound_id": 3239676, "pref_name": "3-FLUOROBENZYLIC ALCOHOL", "inchikey": "QDHRSLFSDGCJFX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7FO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2", "smiles": "FC1=CC=CC(=C1)CO"}, {"compound_id": 3216871, "pref_name": "METHYL 2-PHENYLTHIO-6-QUINOLYL ETHER", "inchikey": "APNJFVPUIDYMQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NOS/c1-18-13-8-9-15-12(11-13)7-10-16(17-15)19-14-5-3-2-4-6-14/h2-11H,1H3", "smiles": "COc1ccc2nc(Sc3ccccc3)ccc2c1"}, {"compound_id": 3441041, "pref_name": "METHYL 3-(4-ISOPROPYLPHENYL)ACRYLATE ", "inchikey": "LEXDXRCVVQYSIJ-RMKNXTFCSA-N", "inchi": "InChI=1S/C13H16O2/c1-10(2)12-7-4-11(5-8-12)6-9-13(14)15-3/h4-10H,1-3H3/b9-6+", "smiles": "COC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3246227, "pref_name": "2-FUROYL CHLORIDE", "inchikey": "OFTKFKYVSBNYEC-UHFFFAOYSA-N", "inchi": "InChI=1/C5H3ClO2/c6-5(7)4-2-1-3-8-4/h1-3H", "smiles": "O=C(Cl)C=1OC=CC1"}, {"compound_id": 3439889, "pref_name": "1-[4-(3-THIOPHEN-2-YL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)PHENYL]PIPERIDINE", "inchikey": "FJVFETJXKDXKPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3S/c1-2-10-21(11-3-1)15-8-6-14(7-9-15)16-13-17(20-19-16)18-5-4-12-22-18/h4-9,12,16,19H,1-3,10-11,13H2", "smiles": "C1CCN(CC1)c2ccc(cc2)C3CC(=NN3)c4cccs4"}, {"compound_id": 3438992, "pref_name": "4-(4-(4-AMINOPHENYL)-6-M-TOLYL-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)BUTANENITRILE", "inchikey": "XHZJQJHWAWAJQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4S/c1-15-5-4-6-17(13-15)20-14-19(16-7-9-18(23)10-8-16)24-21(25-20)26-12-3-2-11-22/h4-10,13-14,20H,2-3,12,23H2,1H3,(H,24,25)", "smiles": "Cc1cccc(c1)C2NC(=NC(=C2)c3ccc(N)cc3)SCCCC#N"}, {"compound_id": 3239401, "pref_name": "PHENYLMERCURY HYDROXIDE", "inchikey": "NWDUDBMLUKJHGK-UHFFFAOYSA-M", "inchi": "InChI=1/C6H5.Hg.H2O/c1-2-4-6-5-3-1;;/h1-5H;;1H2/q;+1;/p-1/rC6H5Hg.H2O/c7-6-4-2-1-3-5-6;/h1-5H;1H2/q+1;/p-1", "smiles": "[OH-].[Hg+]c1ccccc1"}, {"compound_id": 3233712, "pref_name": "2,6-DIMETHYL-3-[(2-METHYL-3-FURYL)THIO]HEPTAN-4-ONE", "inchikey": "PFFLSEMCPNTWOY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2S/c1-9(2)8-12(15)14(10(3)4)17-13-6-7-16-11(13)5/h6-7,9-10,14H,8H2,1-5H3", "smiles": "O=C(CC(C)C)C(SC=1C=COC1C)C(C)C"}, {"compound_id": 3218871, "pref_name": "N,N-DIETHYL-5-FLUORO-2,4-DINITROANILINE", "inchikey": "VXGQQIQVKRTBFG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12FN3O4/c1-3-12(4-2)9-5-7(11)8(13(15)16)6-10(9)14(17)18/h5-6H,3-4H2,1-2H3", "smiles": "O=[N+]([O-])C=1C=C(C(=CC1F)N(CC)CC)[N+](=O)[O-]"}, {"compound_id": 3198067, "pref_name": "MASLINIC ACID", "inchikey": "MDZKJHQSJHYOHJ-LLICELPBSA-N", "inchi": "InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1", "smiles": "CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C"}, {"compound_id": 3259456, "pref_name": "3-METHOXYFLAVANONE 4P-O-GLUCURONIDE", "inchikey": "WDDSPDYCSXOPOD-DRAIGCMDSA-N", "inchi": "InChI=1S/C22H22O10/c1-29-19-14(23)12-4-2-3-5-13(12)31-18(19)10-6-8-11(9-7-10)30-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,18?,19?,20-,22+/m0/s1", "smiles": "COC1C(=O)c2ccccc2OC1c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3255700, "pref_name": "4-NITROPHENYL N-[(1,1-DIMETHYLETHOXY)CARBONYL]-L-ALANINATE", "inchikey": "SUHFNHHZORGDFI-VIFPVBQESA-N", "inchi": "InChI=1/C14H18N2O6/c1-9(15-13(18)22-14(2,3)4)12(17)21-11-7-5-10(6-8-11)16(19)20/h5-9H,1-4H3,(H,15,18)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])C"}, {"compound_id": 3237901, "pref_name": "N2,N6-BIS(1-OXOOCTYL)-L-LYSINE", "inchikey": "FFRCNMMHOOKLAK-IBGZPJMESA-N", "inchi": "InChI=1/C22H42N2O4/c1-3-5-7-9-11-16-20(25)23-18-14-13-15-19(22(27)28)24-21(26)17-12-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)", "smiles": "O=C(NCCCCC(NC(=O)CCCCCCC)C(=O)O)CCCCCCC"}, {"compound_id": 3225907, "pref_name": "DI(SUCCINIMIDO) CARBONATE", "inchikey": "PFYXSUNOLOJMDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O7/c12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15/h1-4H2", "smiles": "O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O"}, {"compound_id": 3205769, "pref_name": "23-HYDROXY-22-[(2-METHYLBUT-2-ENOYL)OXY]-3-OXOOLEAN-12-EN-28-OIC ACID (ICTEROGENIN)", "inchikey": "NZQARWYKOBSGNY-XKOUXHTLSA-N", "inchi": "InChI=1S/C35H52O6/c1-9-21(2)28(38)41-27-19-30(3,4)18-23-22-10-11-25-31(5)14-13-26(37)32(6,20-36)24(31)12-15-34(25,8)33(22,7)16-17-35(23,27)29(39)40/h9-10,23-25,27,36H,11-20H2,1-8H3,(H,39,40)/t23-,24?,25-,27-,31+,32-,33-,34-,35+/m1/s1", "smiles": "C/C=C(/C)C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)C)C(=O)O)(C)C"}, {"compound_id": 3245958, "pref_name": "2,2,6,6-TETRACHLOROCYCLOHEXANOL", "inchikey": "RORBTKDJFQCFMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8Cl4O/c7-5(8)2-1-3-6(9,10)4(5)11/h4,11H,1-3H2", "smiles": "OC1C(Cl)(Cl)CCCC1(Cl)Cl"}, {"compound_id": 3220871, "pref_name": "BALHIMYCIN", "inchikey": "WKNFBFHAYANQHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)", "smiles": "CNC(CC(C)C)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(OC6CC(C)(N)C(=O)C(C)O6)C7NC(=O)C(NC(=O)C4NC(=O)C(CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9C(NC7=O)C(O)=O)c3OC%10OC(CO)C(O)C(O)C%10O)c(Cl)c2"}, {"compound_id": 3210184, "pref_name": "ISOPROPYLDINITROPHENOL", "inchikey": "PKUJUAXWHQSXFT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10N2O5/c1-5(2)8-7(12)4-3-6(10(13)14)9(8)11(15)16/h3-5,12H,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(O)C(=C1[N+](=O)[O-])C(C)C"}, {"compound_id": 3210774, "pref_name": "TRISODIUM 5-[[2,6-DIHYDROXY-3-[(4-NITROPHENYL)AZO]-5-[(4-SULPHONATO-1-NAPHTHYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "OLWYNQQCANTKHN-UHFFFAOYSA-K", "inchi": "InChI=1/C38H24N10O16S3.3Na/c49-36-29(43-39-20-5-9-22(10-6-20)47(52)53)18-30(44-41-27-13-14-31(66(59,60)61)26-4-2-1-3-25(26)27)37(50)35(36)46-42-28-17-24(65(56,57)58)15-19-16-32(67(62,63)64)34(38(51)33(19)28)45-40-21-7-11-23(12-8-21)48(54)55;;;/h1-18,49-51H,(H,56,57,58)(H,59,60,61)(H,62,63,64);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC=C(C=4C=CC=CC34)S(=O)(=O)[O-])C(O)=C(N=NC5=CC(=CC6=CC(=C(N=NC7=CC=C(C=C7)[N+](=O)[O-])C(O)=C56)S(=O)(=O)[O-])S(=O)(=O)[O-])C2O)C=C1"}, {"compound_id": 3259614, "pref_name": "BIS[(4-HYDROXY-M-TOLYL)(METHYL)AMMONIUM] SULPHATE", "inchikey": "BADYPBVKBVAOLH-UHFFFAOYSA-N", "inchi": "InChI=1/2C8H11NO.H2O4S/c2*1-6-5-7(9-2)3-4-8(6)10;1-5(2,3)4/h2*3-5,9-10H,1-2H3;(H2,1,2,3,4)", "smiles": "O=S(=O)([O-])[O-].OC1=CC=C(C=C1C)[NH2+]C.OC1=CC=C(C=C1C)[NH2+]C"}, {"compound_id": 3259978, "pref_name": "2-METHYL-3-SULFANYL-1,2-DIHYDRO-1,2,4-TRIAZINE-5,6-DIONE", "inchikey": "UMWWHOXOVPIGFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O2S/c1-7-4(10)5-2(8)3(9)6-7/h1H3,(H,6,9)(H,5,8,10)", "smiles": "Cn1[nH]c(=O)c(=O)[nH]c1=S"}, {"compound_id": 3447451, "pref_name": "(+/-)-N-METHOXYCARBONYL-N'-NITRO-N'''-((TETRAHYDRO-3-FURYL)METHYL)GUANIDINE", "inchikey": "AOBHSMOXPYCPTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N4O5/c1-16-8(13)10-7(11-12(14)15)9-4-6-2-3-17-5-6/h6H,2-5H2,1H3,(H2,9,10,11,13)", "smiles": "COC(=O)N\\C(=N/[N+](=O)[O-])\\NCC1CCOC1"}, {"compound_id": 3241714, "pref_name": "HEXADECAHYDROPYRENE", "inchikey": "BYBPEZLZCGOWIS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h11-16H,1-10H2", "smiles": "C1CC2CCC3CCCC4CCC(C1)C2C34"}, {"compound_id": 3449422, "pref_name": "METHYL 2-(2-((6-CYCLOPROPYL-2-(PHENYLAMINO)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "GKVJNUXLDHCTJN-LTGZKZEYSA-N", "inchi": "InChI=1S/C25H25N3O4/c1-30-16-21(24(29)31-2)20-11-7-6-8-18(20)15-32-23-14-22(17-12-13-17)27-25(28-23)26-19-9-4-3-5-10-19/h3-11,14,16-17H,12-13,15H2,1-2H3,(H,26,27,28)/b21-16+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3ccccc3)n2)C4CC4"}, {"compound_id": 3458657, "pref_name": "3-ACETOXY-1-HYDROXY-2-METHYLANTHRAQUINONE", "inchikey": "PNCWOXZFWLCBNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O5/c1-8-13(22-9(2)18)7-12-14(15(8)19)17(21)11-6-4-3-5-10(11)16(12)20/h3-7,19H,1-2H3", "smiles": "CC(=O)Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1C"}, {"compound_id": 3249165, "pref_name": "2-METHYLHEPTAN-2-OL", "inchikey": "ACBMYYVZWKYLIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3", "smiles": "CCCCCC(C)(C)O"}, {"compound_id": 3442324, "pref_name": "(E/Z)-METHYL(1S,3S)-3-[2-(3-METHOXYPHENYL)ETHEN-1-YL]-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "FYHWFSLAOWCNHS-UONOGXRCSA-N", "inchi": "InChI=1S/C16H20O3/c1-16(2)13(14(16)15(17)19-4)9-8-11-6-5-7-12(10-11)18-3/h5-10,13-14H,1-4H3/t13-,14+/m0/s1", "smiles": "COC(=O)[C@H]1[C@H](\\C=C\\c2cccc(OC)c2)C1(C)C"}, {"compound_id": 3448227, "pref_name": "2-BENZYL-5-METHYLISOXAZOL-3(2H)-ONE", "inchikey": "JNYPOJQDTGBJHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c1-9-7-11(13)12(14-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3", "smiles": "CC1=CC(=O)N(Cc2ccccc2)O1"}, {"compound_id": 3439220, "pref_name": "7-{4-[4-(BENZYLIDENE-AMINO)-PHENYLAMINO]-6-DIMETHYLAMINO-[1,3,5]TRIAZIN-2-YLOXY}-4-METHYL-CHROMEN-2-ONE", "inchikey": "TYWXJVKVOVKRNQ-STBIYBPSSA-N", "inchi": "InChI=1S/C28H24N6O3/c1-18-15-25(35)37-24-16-22(13-14-23(18)24)36-28-32-26(31-27(33-28)34(2)3)30-21-11-9-20(10-12-21)29-17-19-7-5-4-6-8-19/h4-17H,1-3H3,(H,30,31,32,33)/b29-17+", "smiles": "CN(C)c1nc(Nc2ccc(cc2)\\N=C\\c3ccccc3)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n1"}, {"compound_id": 2123193, "pref_name": "BETHANECHOL CHLORIDE", "inchikey": "XXRMYXBSBOVVBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H", "smiles": "CC(C[N+](C)(C)C)OC(N)=O.[Cl-]"}, {"compound_id": 3444750, "pref_name": "(13AS)-TERT-BUTYL 7-(FURAN-2-YL)-9-OXO-11,12,13,13A-TETRAHYDRO-9H-BENZO[E]IMIDAZO[5,1-C]PYRROLO[1,2-A][1,4]DIAZEPINE-1-CARBOXYLATE", "inchikey": "WAPAOOACIDZLKD-KRWDZBQOSA-N", "inchi": "InChI=1S/C23H23N3O4/c1-23(2,3)30-22(28)19-20-17-6-4-10-25(17)21(27)15-12-14(18-7-5-11-29-18)8-9-16(15)26(20)13-24-19/h5,7-9,11-13,17H,4,6,10H2,1-3H3/t17-/m0/s1", "smiles": "CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(ccc24)c5occc5"}, {"compound_id": 2319206, "pref_name": "DIFEMERINE", "inchikey": "WJIZVQNUJVMJAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3/c1-19(2,15-21(3)4)24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3", "smiles": "CN(C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3219868, "pref_name": "3-(DIFLUOROMETHYL)-1-(B-DGLUCOPYRANOSYLOXY)-N-(3',4',5'-TRIFLUOROBIPHENYL-2-YL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "KBDSMYNDPGODLU-AUJACXKFSA-N", "inchi": "InChI=1S/C23H20F5N3O7/c24-12-5-9(6-13(25)16(12)26)10-3-1-2-4-14(10)29-22(36)11-7-31(30-17(11)21(27)28)38-23-20(35)19(34)18(33)15(8-32)37-23/h1-7,15,18-21,23,32-35H,8H2,(H,29,36)/t15-,18-,19+,20-,23+/m1/s1", "smiles": "Fc1cc(cc(F)c1F)c4ccccc4NC(=O)c2cn(nc2C(F)F)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O"}, {"compound_id": 3431647, "pref_name": "DIETHYL 2,6-DIMETHYL-4-PROPYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE ", "inchikey": "LWTBKXCBXFZYDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO4/c1-6-9-12-13(15(18)20-7-2)10(4)17-11(5)14(12)16(19)21-8-3/h12,17H,6-9H2,1-5H3", "smiles": "CCCC1C(=C(C)NC(=C1C(=O)OCC)C)C(=O)OCC"}, {"compound_id": 3196778, "pref_name": "AMMONIUM HYDROXIDE ((NH4)(OH))", "inchikey": "VHUUQVKOLVNVRT-UHFFFAOYSA-N", "inchi": "InChI=1S/H3N.H2O/h1H3;1H2", "smiles": "[NH4+].[OH-]"}, {"compound_id": 3250871, "pref_name": "2,3-DIHYDROXYPROPYL (9Z,12Z)-OCTADECA-9,12-DIENOATE", "inchikey": "WECGLUPZRHILCT-HZJYTTRNSA-N", "inchi": "InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-", "smiles": "CCCCC/C=CCC=C/CCCCCCCC(=O)OCC(O)CO"}, {"compound_id": 3204246, "pref_name": "FLUFENACET", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3", "smiles": "O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C"}, {"compound_id": 3441090, "pref_name": "5-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)THIAZOLE ", "inchikey": "CBHLJJZTKONJLA-VMPITWQZSA-N", "inchi": "InChI=1S/C8H10N4O2S/c13-12(14)5-8-10-1-2-11(8)4-7-3-9-6-15-7/h3,5-6,10H,1-2,4H2/b8-5+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2cncs2"}, {"compound_id": 2321307, "pref_name": "XANTHINOL", "inchikey": "DSFGXPJYDCSWTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3", "smiles": "CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C"}, {"compound_id": 3258095, "pref_name": "S-(METHYLTHIOMETHYL) 2-METHYLPROPANETHIOATE", "inchikey": "BUOOBCHAUHUKHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12OS2/c1-5(2)6(7)9-4-8-3/h5H,4H2,1-3H3", "smiles": "CC(C)C(=O)SCSC"}, {"compound_id": 3452540, "pref_name": "1,3-BIS-(5-CHLORO-8-QUINOLYLOXYMETHYL)BENZENE", "inchikey": "YRHIGWXKXYMYJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18Cl2N2O2/c27-21-8-10-23(25-19(21)6-2-12-29-25)31-15-17-4-1-5-18(14-17)16-32-24-11-9-22(28)20-7-3-13-30-26(20)24/h1-14H,15-16H2", "smiles": "Clc1ccc(OCc2cccc(COc3ccc(Cl)c4cccnc34)c2)c5ncccc15"}, {"compound_id": 3439427, "pref_name": "(E)-DIETHYL 4-(2-(3-(N-METHYL-N-TERT-BUTYL)AMINO-3-OXOPROP-1-ENYL)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "LOCJINCZWHKPOM-FOCLMDBBSA-N", "inchi": "InChI=1S/C27H36N2O5/c1-9-33-25(31)22-17(3)28-18(4)23(26(32)34-10-2)24(22)20-14-12-11-13-19(20)15-16-21(30)29(8)27(5,6)7/h11-16,24,28H,9-10H2,1-8H3/b16-15+", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2\\C=C\\C(=O)N(C)C(C)(C)C)C(=O)OCC)C"}, {"compound_id": 3437194, "pref_name": "3-(4-CHLOROBENZYL)-2-{4-[2-(1H-INDOL-3-YL)ETHYL]-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}-N'-[3-BENZYL-4-(4-CHLOROPHENYL)-1,3-OXAZOL-2(3H)-YLIDENE]ACETOHYDRAZIDE", "inchikey": "BJNWQAAQQORCIR-HCXVLTECSA-N", "inchi": "InChI=1S/C37H31Cl2N7O3/c38-29-14-10-25(11-15-29)20-34-43-46(37(48)44(34)19-18-28-21-40-32-9-5-4-8-31(28)32)23-35(47)41-42-36-45(22-26-6-2-1-3-7-26)33(24-49-36)27-12-16-30(39)17-13-27/h1-17,21,24,40H,18-20,22-23H2,(H,41,47)/b42-36-", "smiles": "Clc1ccc(CC2=NN(CC(=O)N\\N=C\\3/OC=C(N3Cc4ccccc4)c5ccc(Cl)cc5)C(=O)N2CCc6c[nH]c7ccccc67)cc1"}, {"compound_id": 3250357, "pref_name": "VANADIUM CHLORIDE (VCL3)", "inchikey": "HQYCOEXWFMFWLR-UHFFFAOYSA-K", "inchi": "InChI=1S/3ClH.V/h3*1H;/q;;;+3/p-3", "smiles": "Cl[V](Cl)Cl"}, {"compound_id": 3198795, "pref_name": "2,3-DIMETHYLPENT-1-ENE", "inchikey": "LIMAEKMEXJTSNI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14/c1-5-7(4)6(2)3/h7H,2,5H2,1,3-4H3", "smiles": "C=C(C)C(C)CC"}, {"compound_id": 3444169, "pref_name": "1-(2-(BENZYLTHIO)ETHYL)-2-CYANO-3-METHYLGUANIDINE", "inchikey": "CQPTUBGNXOOYLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4S/c1-14-12(16-10-13)15-7-8-17-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,14,15,16)", "smiles": "CN\\C(=N/C#N)\\NCCSCc1ccccc1"}, {"compound_id": 3432080, "pref_name": "N4,N5-DIBUTYL-3-(PHENYLTHIOMETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "HAINEOCBYMHXCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O3S/c1-3-5-12-21-19(24)17-16(14-27-15-10-8-7-9-11-15)23-26-18(17)20(25)22-13-6-4-2/h7-11H,3-6,12-14H2,1-2H3,(H,21,24)(H,22,25)", "smiles": "CCCCNC(=O)c1onc(CSc2ccccc2)c1C(=O)NCCCC"}, {"compound_id": 3246577, "pref_name": "2H,10H-[1,3]BENZODIOXOLO[5,6-C][1,3]DIOXOLO[4,5-I]PHENANTHRIDINE (NORSANGUINARINE)", "inchikey": "CNXVDVMAYXLWPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11NO4/c1-2-12-11-3-4-15-19(24-9-21-15)14(11)7-20-18(12)13-6-17-16(5-10(1)13)22-8-23-17/h1-7H,8-9H2", "smiles": "C1OC2=C(O1)C3=CN=C4C(=C3C=C2)C=CC5=CC6=C(C=C54)OCO6"}, {"compound_id": 3194643, "pref_name": "BUTANE-1,2-DIOL", "inchikey": "BMRWNKZVCUKKSR-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3", "smiles": "OCC(O)CC"}, {"compound_id": 3219242, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 26-(NONYLPHENOXY)-, HYDROGEN PHOSPHATE", "inchikey": "BNRFIASCHNQOIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C66H119O22P/c1-3-5-7-9-11-13-15-21-63-23-17-19-25-65(63)85-59-55-81-51-47-77-43-39-73-35-31-69-27-29-71-33-37-75-41-45-79-49-53-83-57-61-87-89(67,68)88-62-58-84-54-50-80-46-42-76-38-34-72-30-28-70-32-36-74-40-44-78-48-52-82-56-60-86-66-26-20-18-24-64(66)22-16-14-12-10-8-6-4-2/h17-20,23-26H,3-16,21-22,27-62H2,1-2H3,(H,67,68)", "smiles": "CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCO[P](O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccccc2CCCCCCCCC"}, {"compound_id": 3202671, "pref_name": "(4-BROMOPHENOXY)TRIMETHYLSILANE", "inchikey": "HWKPTBHJWBSOOP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13BrOSi/c1-12(2,3)11-9-6-4-8(10)5-7-9/h4-7H,1-3H3", "smiles": "BrC1=CC=C(O[Si](C)(C)C)C=C1"}, {"compound_id": 3259961, "pref_name": "BISABOLOL", "inchikey": "RGZSQWQPBWRIAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3", "smiles": "CC(C)=CCCC(C)(O)C1CCC(C)=CC1"}, {"compound_id": 3237534, "pref_name": "DIETHYL (3-PYRIDYLMETHYL)MALONATE", "inchikey": "GBCNXGKAGMMHMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO4/c1-3-17-12(15)11(13(16)18-4-2)8-10-6-5-7-14-9-10/h5-7,9,11H,3-4,8H2,1-2H3", "smiles": "CCOC(=O)C(Cc1cccnc1)C(=O)OCC"}, {"compound_id": 3225011, "pref_name": "1,4-DIBROMOBUTANE", "inchikey": "ULTHEAFYOOPTTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8Br2/c5-3-1-2-4-6/h1-4H2", "smiles": "BrCCCCBr"}, {"compound_id": 3459689, "pref_name": "N-(4-BROMO-2-(3-NITROPYRIDIN-2-YLTHIO)PHENYL)ACETAMIDE", "inchikey": "NTBNRLSFZRKXTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10BrN3O3S/c1-8(18)16-10-5-4-9(14)7-12(10)21-13-11(17(19)20)3-2-6-15-13/h2-7H,1H3,(H,16,18)", "smiles": "CC(=O)Nc1ccc(Br)cc1Sc2ncccc2[N+](=O)[O-]"}, {"compound_id": 3197678, "pref_name": "SODIUM 7-[(CHLOROACETYL)AMINO]-4-HYDROXY-3-(PHENYLAZO)NAPHTHALENE-2-SULPHONATE", "inchikey": "ANVUYAMVGIAPER-UHFFFAOYSA-M", "inchi": "InChI=1/C18H14ClN3O5S.Na/c19-10-16(23)20-13-6-7-14-11(8-13)9-15(28(25,26)27)17(18(14)24)22-21-12-4-2-1-3-5-12;/h1-9,24H,10H2,(H,20,23)(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3)C2O)S(=O)(=O)[O-])CCl"}, {"compound_id": 3427237, "pref_name": "BENZYL ISOTHIOCYANATE", "inchikey": "MDKCFLQDBWCQCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2", "smiles": "S=C=NCc1ccccc1"}, {"compound_id": 3448754, "pref_name": "4-(2,6-DICHLOROPHENYL)-N-(4-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2-AMINE", "inchikey": "ULUOXFQFSJWPKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Cl2F3N2S/c17-11-2-1-3-12(18)14(11)13-8-24-15(23-13)22-10-6-4-9(5-7-10)16(19,20)21/h1-8H,(H,22,23)", "smiles": "FC(F)(F)c1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3195655, "pref_name": "A-METHYLNAPHTHALENE-1-ACETONITRILE", "inchikey": "VQRBAFPBJMOCCK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11N/c1-10(9-14)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3", "smiles": "N#CC(C1=CC=CC=2C=CC=CC21)C"}, {"compound_id": 3246359, "pref_name": "(Z)-N-[2-(1-PIPERAZINYL)ETHYL]-9-OCTADECENAMIDE", "inchikey": "SPLYNJJTDYSFQK-KTKRTIGZSA-N", "inchi": "InChI=1/C24H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-20-23-27-21-18-25-19-22-27/h9-10,25H,2-8,11-23H2,1H3,(H,26,28)", "smiles": "O=C(NCCN1CCNCC1)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3456891, "pref_name": "2-METHYL-N-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BENZYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "JZBKKPQHEPHHPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20F3N3O2/c1-28-20(18-3-2-4-19(18)27-28)21(29)26-13-14-5-9-16(10-6-14)30-17-11-7-15(8-12-17)22(23,24)25/h5-12H,2-4,13H2,1H3,(H,26,29)", "smiles": "Cn1nc2CCCc2c1C(=O)NCc3ccc(Oc4ccc(cc4)C(F)(F)F)cc3"}, {"compound_id": 3429695, "pref_name": "DAPHNETIN", "inchikey": "ATEFPOUAMCWAQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H", "smiles": "Oc1ccc2C=CC(=O)Oc2c1O"}, {"compound_id": 3220974, "pref_name": "2,4-BIS-(2,2,3-TRIMETHYLCYCLOPENT-3-ENYL)BUTANOL", "inchikey": "FATSIAZXFSKJQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O/c1-14-7-10-17(19(14,3)4)11-9-16(13-21)18-12-8-15(2)20(18,5)6/h7-8,16-18,21H,9-13H2,1-6H3", "smiles": "CC1=CCC(CCC(CO)C2CC=C(C)C2(C)C)C1(C)C"}, {"compound_id": 3236385, "pref_name": "2,4-DIHYDROXYACETOPHENONE 5-SULFATE", "inchikey": "COXWPCPYWFBNJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O6S/c1-5(9)7-3-2-6(10)4-8(7)14-15(11,12)13/h2-4,10H,1H3,(H,11,12,13)", "smiles": "CC(=O)c1ccc(cc1OS(=O)(=O)O)O"}, {"compound_id": 3456647, "pref_name": "CIS-1,2,3,6-TETRAHYDROPHTHALOYL-L-THREONINE", "inchikey": "SINZQJUETHMYRK-HXFLIBJXSA-N", "inchi": "InChI=1S/C12H15NO5/c1-6(14)9(12(17)18)13-10(15)7-4-2-3-5-8(7)11(13)16/h2-3,6-9,14H,4-5H2,1H3,(H,17,18)/t6-,7-,8+,9+/m1/s1", "smiles": "C[C@@H](O)[C@H](N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)C(=O)O"}, {"compound_id": 3248312, "pref_name": "(E,E)-(\u00b1)-3,7,11-TRIMETHYLDODECA-2,4-DIENOYL CHLORIDE", "inchikey": "VWEIERGTXCMKKD-UHFFFAOYSA-N", "inchi": "InChI=1/C15H25ClO/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h6,10-13H,5,7-9H2,1-4H3", "smiles": "O=C(Cl)C=C(C=CCC(C)CCCC(C)C)C"}, {"compound_id": 3218440, "pref_name": "GLYCINE, N-BENZOYL-, METHYL ESTER", "inchikey": "XTKVNQKOTKPCKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)", "smiles": "COC(=O)CNC(=O)C1=CC=CC=C1"}, {"compound_id": 3459282, "pref_name": "4-CYCLOHEXYL-1-{[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETYL}THIOSEMICARBAZIDE", "inchikey": "ZDSLOIZVOZAQQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N6OS2/c30-20(25-27-22(31)24-18-12-6-2-7-13-18)16-32-23-28-26-21(17-10-4-1-5-11-17)29(23)19-14-8-3-9-15-19/h1,3-5,8-11,14-15,18H,2,6-7,12-13,16H2,(H,25,30)(H2,24,27,31)", "smiles": "O=C(CSc1nnc(c2ccccc2)n1c3ccccc3)NNC(=S)NC4CCCCC4"}, {"compound_id": 3450949, "pref_name": "1-(3-(TRIFLUOROMETHYL)PHENOXY)BUTAN-2-YL 3-CHLOROBENZYLCARBAMATE", "inchikey": "AADLHSYKYWGWSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClF3NO3/c1-2-16(12-26-17-8-4-6-14(10-17)19(21,22)23)27-18(25)24-11-13-5-3-7-15(20)9-13/h3-10,16H,2,11-12H2,1H3,(H,24,25)", "smiles": "CCC(COc1cccc(c1)C(F)(F)F)OC(=O)NCc2cccc(Cl)c2"}, {"compound_id": 3444494, "pref_name": "4-(3-(5-(N-(4-FLUOROPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "OZOXDUAMCVTULF-MHWRWJLKSA-N", "inchi": "InChI=1S/C29H23FN2O7S/c1-18(33)38-26-15-9-20(17-27(26)39-19(2)34)10-16-29(35)31-25-7-3-6-24-23(25)5-4-8-28(24)40(36,37)32-22-13-11-21(30)12-14-22/h3-17,32H,1-2H3,(H,31,35)/b16-10+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4ccc(F)cc4)cc1OC(=O)C"}, {"compound_id": 3202057, "pref_name": "STANNOUS OLEATE", "inchikey": "PXRFIHSUMBQIOK-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H34O2.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+4/p-2", "smiles": "[Sn+4].CCCCCCCCC=C/CCCCCCCC(=O)[O-].CCCCCCCCC=C/CCCCCCCC(=O)[O-]"}, {"compound_id": 3250944, "pref_name": "6,7-DIHYDRO-5,7-DIMETHYL-5H-CYCLOPENTAPYRAZINE", "inchikey": "WVYDNDBDLYZJKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2/c1-6-5-7(2)9-8(6)10-3-4-11-9/h3-4,6-7H,5H2,1-2H3", "smiles": "CC1CC(C)c2nccnc12"}, {"compound_id": 3205763, "pref_name": "1,2,4,6,7-PENTACHLORODIBENZOFURAN", "inchikey": "BQTCODOVGXJHRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-5-2-1-4-8-9(16)6(14)3-7(15)12(8)18-11(4)10(5)17/h1-3H", "smiles": "ClC1=C2OC3=C(Cl)C(Cl)=CC=C3C2=C(Cl)C(Cl)=C1;Clc1ccc2c(oc3c(Cl)cc(Cl)c(Cl)c23)c1Cl"}, {"compound_id": 3452519, "pref_name": "4-(4-(1H-IMIDAZOL-1-YL)PHENYL)-6-PHENYLPYRIMIDIN-2-AMINE ", "inchikey": "MQVXEQOHYVMICW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClN5/c20-15-5-1-13(2-6-15)17-11-18(24-19(21)23-17)14-3-7-16(8-4-14)25-10-9-22-12-25/h1-12H,(H2,21,23,24)", "smiles": "Nc1nc(cc(n1)c2ccc(cc2)n3ccnc3)c4ccc(Cl)cc4"}, {"compound_id": 3210259, "pref_name": "2-PYRROLIDINONE, 1-(1-METHYLETHYL)-", "inchikey": "GHELJWBGTIKZQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c1-6(2)8-5-3-4-7(8)9/h6H,3-5H2,1-2H3", "smiles": "CC(C)N1CCCC1=O"}, {"compound_id": 3444216, "pref_name": "3-{4-[2-(5-ETHYLPYRIDIN-2-YL)ETHOXY]PHENYL}-4,5-DIHYDROISOXAZOLE-5-CARBOXYLIC ACID ETHYL ESTER", "inchikey": "USRDFVHLJMECJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O4/c1-3-15-5-8-17(22-14-15)11-12-26-18-9-6-16(7-10-18)19-13-20(27-23-19)21(24)25-4-2/h5-10,14,20H,3-4,11-13H2,1-2H3", "smiles": "CCOC(=O)C1CC(=NO1)c2ccc(OCCc3ccc(CC)cn3)cc2"}, {"compound_id": 3254648, "pref_name": "3-ANILINO-2-CHLORO-1H-PHENOTHIAZINE-1,4(10H)-DIONE", "inchikey": "DWKLDMUHZDDXTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11ClN2O2S/c19-13-14(20-10-6-2-1-3-7-10)17(23)18-15(16(13)22)21-11-8-4-5-9-12(11)24-18/h1-9,20-21H", "smiles": "Clc1c(Nc2ccccc2)c(=O)c2=c([nH]c3c(s2)cccc3)c1=O"}, {"compound_id": 3435336, "pref_name": "(2,6-DICHLOROBENZYLIDENE)(2-FLUOROPHENYL)AMINE", "inchikey": "AYSXRIOMBJXBJX-CAOOACKPSA-N", "inchi": "InChI=1S/C13H8Cl2FN/c14-10-4-3-5-11(15)9(10)8-17-13-7-2-1-6-12(13)16/h1-8H/b17-8+", "smiles": "Fc1ccccc1\\N=C\\c2c(Cl)cccc2Cl"}, {"compound_id": 3224699, "pref_name": "4-BROMOTOLUENE", "inchikey": "ZBTMRBYMKUEVEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3", "smiles": "Cc1ccc(Br)cc1"}, {"compound_id": 3440703, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(3,4-DICHLOROPHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "WUIXNZSBGRJBFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13Cl3FN3S/c1-10-8-16(11-6-7-12(21)14(23)9-11)28-18(10)20-25-19(26-27(20)2)17-13(22)4-3-5-15(17)24/h3-9H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(Cl)c(Cl)c4"}, {"compound_id": 3233005, "pref_name": "7-OCTEN-1-OL, 3,7-DIMETHYL-, 1-FORMATE", "inchikey": "VMBKZHMLQXCNCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h9,11H,1,4-8H2,2-3H3", "smiles": "CC(CCCC(C)=C)CCOC=O"}, {"compound_id": 3224428, "pref_name": "A,A,\u00df,\u00df-TETRAFLUORO-2-METHYL-4-NITROPHENETOLE", "inchikey": "JHPMFMSCHNLTQM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7F4NO3/c1-5-4-6(14(15)16)2-3-7(5)17-9(12,13)8(10)11/h2-4,8H,1H3", "smiles": "O=[N+]([O-])C1=CC=C(OC(F)(F)C(F)F)C(=C1)C"}, {"compound_id": 2128620, "pref_name": "VALOPICITABINE", "inchikey": "TVRCRTJYMVTEFS-ICGCPXGVSA-N", "inchi": "InChI=1S/C15H24N4O6/c1-7(2)10(17)12(21)25-11-8(6-20)24-13(15(11,3)23)19-5-4-9(16)18-14(19)22/h4-5,7-8,10-11,13,20,23H,6,17H2,1-3H3,(H2,16,18,22)/t8-,10+,11-,13-,15-/m1/s1", "smiles": "CC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@]1(C)O"}, {"compound_id": 3249399, "pref_name": "4-CHLOROQUINOLINE", "inchikey": "KNDOFJFSHZCKGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H", "smiles": "Clc1c2ccccc2ncc1"}, {"compound_id": 3250034, "pref_name": "EDULINE", "inchikey": "GFUAPSNFZWUMBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO2/c1-18-15-9-8-13(20-2)10-14(15)17(19)11-16(18)12-6-4-3-5-7-12/h3-11H,1-2H3", "smiles": "CN1C2=C(C=C(C=C2)OC)C(=O)C=C1C3=CC=CC=C3"}, {"compound_id": 3203173, "pref_name": "FEZATIONE", "inchikey": "SRANDCPSMJNFCK-WOJGMQOQSA-N", "inchi": "InChI=1S/C17H14N2S2/c1-13-7-9-14(10-8-13)11-18-19-16(12-21-17(19)20)15-5-3-2-4-6-15/h2-12H,1H3/b18-11+", "smiles": "Cc1ccc(cc1)/C=N/N2C(=S)SC=C2c3ccccc3"}, {"compound_id": 3427035, "pref_name": "5-(DICYCLOPROPYLMETHYLAMINO)-3,4-DIHYDRO-2H-PYRROLIUM ", "inchikey": "YBMVUXMKXCIESU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2/c1-2-10(12-7-1)13-11(8-3-4-8)9-5-6-9/h8-9,11H,1-7H2,(H,12,13)", "smiles": "C1CN=C(C1)NC(C2CC2)C3CC3"}, {"compound_id": 3444843, "pref_name": "4-(4-(HEXYLOXY)PHENYL)-3-PROPYL-4H-1,2,4-TRIAZOLE", "inchikey": "FPMSVUNMIOBNIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O/c1-3-5-6-7-13-21-16-11-9-15(10-12-16)20-14-18-19-17(20)8-4-2/h9-12,14H,3-8,13H2,1-2H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2CCC"}, {"compound_id": 3258123, "pref_name": "PHENYL 2-CHLOROBENZOATE", "inchikey": "RBKABBZAJGDBFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H", "smiles": "ClC1=CC=CC=C1C(=O)OC1=CC=CC=C1"}, {"compound_id": 3255076, "pref_name": "3-ETHOXY-4-HYDROXYBENZALDEHYDE", "inchikey": "CBOQJANXLMLOSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3", "smiles": "CCOc1cc(C=O)ccc1O"}, {"compound_id": 3198372, "pref_name": "TRIPHENYL PHOSPHATE (TPHP)", "inchikey": "XZZNDPSIHUTMOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H", "smiles": "c1ccc(cc1)OP(=O)(Oc2ccccc2)Oc3ccccc3"}, {"compound_id": 3456484, "pref_name": "(3AR,4S,9R,9AR)-6,7-BIS(BENZYLOXY)-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL HEXANOATE", "inchikey": "TXLLYIOAAGRLMC-FHKOVNTISA-N", "inchi": "InChI=1S/C41H44O9/c1-5-6-9-18-36(42)50-39-30-22-33(48-24-27-16-12-8-13-17-27)32(47-23-26-14-10-7-11-15-26)21-29(30)37(38-31(39)25-49-41(38)43)28-19-34(44-2)40(46-4)35(20-28)45-3/h7-8,10-17,19-22,31,37-39H,5-6,9,18,23-25H2,1-4H3/t31-,37+,38-,39+/m0/s1", "smiles": "CCCCCC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)c4cc(OCc5ccccc5)c(OCc6ccccc6)cc14"}, {"compound_id": 3207465, "pref_name": "2-NITRO-N-(2-NITROPHENYL)ANILINE", "inchikey": "RENCFAVKFWOLJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O4/c16-14(17)11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15(18)19/h1-8,13H", "smiles": "[O-][N+](=O)c1c(Nc2c(cccc2)[N+](=O)[O-])cccc1"}, {"compound_id": 3202875, "pref_name": "2,2'-DIFLUOROBENZOPHENONE", "inchikey": "GNDHXHLGYBJDRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F2O/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8H", "smiles": "Fc1c(cccc1)C(=O)c1c(F)cccc1"}, {"compound_id": 3261585, "pref_name": "PIRIMIPHOS-ETHYL OXYGEN ANALOG", "inchikey": "WSPIMFPJZBRGMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N3O4P/c1-6-16(7-2)13-14-11(5)10-12(15-13)20-21(17,18-8-3)19-9-4/h10H,6-9H2,1-5H3", "smiles": "CCO[P](=O)(OCC)Oc1cc(C)nc(n1)N(CC)CC"}, {"compound_id": 3235579, "pref_name": "1-(4-((4-(2,5-DIHYDRO-2,5-DIOXO-1H-PYRROL-1-YL)-3-ETHYLPHENYL)METHYL)PHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "HYBCCAMTKDXYQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O4/c1-2-17-14-16(5-8-19(17)25-22(28)11-12-23(25)29)13-15-3-6-18(7-4-15)24-20(26)9-10-21(24)27/h3-12,14H,2,13H2,1H3", "smiles": "CCc1c(ccc(Cc2ccc(cc2)N2C(=O)C=CC2=O)c1)N1C(=O)C=CC1=O"}, {"compound_id": 2123032, "pref_name": "APOMORPHINE HYDROCHLORIDE", "inchikey": "SKYZYDSNJIOXRL-BTQNPOSSSA-N", "inchi": "InChI=1S/C17H17NO2.ClH/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;/h2-6,13,19-20H,7-9H2,1H3;1H/t13-;/m1./s1", "smiles": "CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl"}, {"compound_id": 3202591, "pref_name": "2-HYDROXY-ESTRADIOL", "inchikey": "DILDHNKDVHLEQB-XSSYPUMDSA-N", "inchi": "InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1", "smiles": "CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)O)O"}, {"compound_id": 3246738, "pref_name": "1,4:3,6-DIANHYDRO-2-CHLORO-2-DEOXY-D-GLUCITOL", "inchikey": "QHRUTSDJBYFWPQ-SLPGGIOYSA-N", "inchi": "InChI=1S/C6H9ClO3/c7-3-1-9-6-4(8)2-10-5(3)6/h3-6,8H,1-2H2/t3-,4-,5+,6+/m1/s1", "smiles": "OC1COC2C(Cl)COC12"}, {"compound_id": 3437281, "pref_name": "3-(5-CHLORO-2-OXOINDOLIN-3-YLIDENEAMINO)-2-(FURAN-2-YL)THIAZOLIDIN-4-ONE", "inchikey": "MIIQAVMZDTXMHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClN3O3S/c16-8-3-4-10-9(6-8)13(14(21)17-10)18-19-12(20)7-23-15(19)11-2-1-5-22-11/h1-6,15H,7H2,(H,17,18,21)", "smiles": "Clc1ccc2NC(=O)\\C(=N/N3C(SCC3=O)c4occc4)\\c2c1"}, {"compound_id": 3198023, "pref_name": "AMPHOTALIDE", "inchikey": "GIIGAFADHXYOPM-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20N2O3/c20-14-8-10-15(11-9-14)24-13-5-1-4-12-21-18(22)16-6-2-3-7-17(16)19(21)23/h2-3,6-11H,1,4-5,12-13,20H2", "smiles": "O=C1C=2C=CC=CC2C(=O)N1CCCCCOC3=CC=C(N)C=C3"}, {"compound_id": 3203921, "pref_name": "DODECYL 4-CHLORO-3,5-DINITROBENZOATE", "inchikey": "NKXANKOKHSNAJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27ClN2O6/c1-2-3-4-5-6-7-8-9-10-11-12-28-19(23)15-13-16(21(24)25)18(20)17(14-15)22(26)27/h13-14H,2-12H2,1H3", "smiles": "CCCCCCCCCCCCOC(=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3209781, "pref_name": "PYRROLO(3,2-F)(1,3)BENZOXAZINE-9-CARBOXYLIC ACID, 1,2,3,7-TETRAHYDRO-8-METHYL-2-(2-(4-MORPHOLINYL)ETHYL)-, METHYL ESTER", "inchikey": "ZCIBOLOZGULXSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O4/c1-13-17(19(23)24-2)18-14-11-22(6-5-21-7-9-25-10-8-21)12-26-16(14)4-3-15(18)20-13/h3-4,20H,5-12H2,1-2H3", "smiles": "COC(=O)c1c(C)[nH]c2ccc3OCN(CCN4CCOCC4)Cc3c12"}, {"compound_id": 3215094, "pref_name": "DIAZIDODIPHENYLSILANE", "inchikey": "XDCSOOXOXIRFAA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10N6Si/c13-15-17-19(18-16-14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "[N-]=[N+]=N[Si](N=[N+]=[N-])(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3217752, "pref_name": "2,4-DIBROMOANILINE", "inchikey": "DYSRXWYRUJCNFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2", "smiles": "Nc1ccc(Br)cc1Br"}, {"compound_id": 3431190, "pref_name": "(3S,7R,8AS)-7-HYDROXY-3-METHYLHEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE ", "inchikey": "JBVUOARNEYAAOS-JKUQZMGJSA-N", "inchi": "InChI=1S/C8H12N2O3/c1-4-8(13)10-3-5(11)2-6(10)7(12)9-4/h4-6,11H,2-3H2,1H3,(H,9,12)/t4-,5+,6-/m0/s1", "smiles": "C[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C1=O"}, {"compound_id": 3229898, "pref_name": "BENZENEACETIC ACID, 4-FLUORO-", "inchikey": "MGKPFALCNDRSQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "C1=CC(=CC=C1CC(=O)O)F"}, {"compound_id": 3229185, "pref_name": "FURFURYL 2-METHYL-3-FURYL DISULFIDE", "inchikey": "FVCZDGBJCOHRKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2S2/c1-7-8(4-6-11-7)10(13,14)9-3-2-5-12-9/h2-6,13-14H,1H3", "smiles": "Cc1c(cco1)C(S)(S)c1ccco1"}, {"compound_id": 3456341, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(3-METHYLISOXAZOL-5-YL)METHANONE O-METHYL OXIME", "inchikey": "QYNVTCIYDCILBS-XTQSDGFTSA-N", "inchi": "InChI=1S/C21H22N2O3/c1-14-9-10-15(2)19(11-14)25-13-17-7-5-6-8-18(17)21(23-24-4)20-12-16(3)22-26-20/h5-12H,13H2,1-4H3/b23-21+", "smiles": "CO\\N=C(\\c1onc(C)c1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3222656, "pref_name": "S-2-ISOPROPYLTHIOETHYL O,O-DIMETHYL PHOSPHORODITHIOATE", "inchikey": "SPCNPOWOBZQWJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17O2PS3/c1-7(2)12-5-6-13-10(11,8-3)9-4/h7H,5-6H2,1-4H3", "smiles": "CO[P](=S)(OC)SCCSC(C)C"}, {"compound_id": 3204139, "pref_name": "(E)-(DIPHENYLMETHYL)[3-(2-ETHOXY-5-PROP-1-ENYLPHENOXY)-2-HYDROXYPROPYL]AMMONIUM CHLORIDE", "inchikey": "HGRCRELSKYMKFM-KODGKZAJSA-N", "inchi": "InChI=1/C27H31NO3.ClH/c1-3-11-21-16-17-25(30-4-2)26(18-21)31-20-24(29)19-28-27(22-12-7-5-8-13-22)23-14-9-6-10-15-23;/h3,5-18,24,27-29H,4,19-20H2,1-2H3;1H", "smiles": "[Cl-].OC(COC1=CC(=CC=C1OCC)C=CC)C[NH2+]C(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3255898, "pref_name": "[(2-NAPHTHYLOXY)METHYL]OXIRANE", "inchikey": "BKYSFVJCBRHGMA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12O2/c1-2-4-11-7-12(6-5-10(11)3-1)14-8-13-9-15-13/h1-7,13H,8-9H2", "smiles": "O(C=1C=CC=2C=CC=CC2C1)CC3OC3"}, {"compound_id": 3255369, "pref_name": "NIRAVOLINE", "inchikey": "ZSDAQBWGAOKTSI-AIBWNMTMSA-N", "inchi": "InChI=1S/C22H25N3O3/c1-23(21(26)14-16-7-6-9-18(13-16)25(27)28)22-19-10-3-2-8-17(19)15-20(22)24-11-4-5-12-24/h2-3,6-10,13,20,22H,4-5,11-12,14-15H2,1H3/t20-,22?/m0/s1", "smiles": "CN(C1[C@H](Cc2ccccc12)N3CCCC3)C(=O)Cc4cccc(c4)[N+]([O-])=O"}, {"compound_id": 3439759, "pref_name": "6-(4-ETHOXYPHENYL)-4-(2-HYDROXYPHENYL)PYRIMIDINE-2(1H)-THIONE", "inchikey": "CGJNIFOIRREIDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O2S/c1-2-22-13-9-7-12(8-10-13)15-11-16(20-18(23)19-15)14-5-3-4-6-17(14)21/h3-11,21H,2H2,1H3,(H,19,20,23)", "smiles": "CCOc1ccc(cc1)C2=CC(=NC(=S)N2)c3ccccc3O"}, {"compound_id": 3433816, "pref_name": "3-(BENZYLTHIO)-8-(4-FLUOROPHENYL)-1-PHENYL-1H-PYRAZOLO[3,4-D][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-4(8H)-ONE", "inchikey": "PKXQPWNOQCOCPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17FN6OS/c26-18-11-13-19(14-12-18)30-16-27-32-24(33)21-22(28-25(30)32)31(20-9-5-2-6-10-20)29-23(21)34-15-17-7-3-1-4-8-17/h1-14,16H,15H2", "smiles": "Fc1ccc(cc1)N2C=NN3C(=O)c4c(SCc5ccccc5)nn(c6ccccc6)c4N=C23"}, {"compound_id": 3450214, "pref_name": "(R)-1-(2,5-DICHLOROPHENYL)-3-(1-PHENYLETHYL)UREA", "inchikey": "NYBTUVJLURHDOE-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H14Cl2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-14-9-12(16)7-8-13(14)17/h2-10H,1H3,(H2,18,19,20)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cc(Cl)ccc1Cl)c2ccccc2"}, {"compound_id": 3459434, "pref_name": "4-[5-(3-NITRO-BENZYLSULFANYL)-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE", "inchikey": "YTOBEZWMSYWWTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N5O2S/c26-25(27)18-8-4-5-15(13-18)14-28-20-23-22-19(16-9-11-21-12-10-16)24(20)17-6-2-1-3-7-17/h1-13H,14H2", "smiles": "[O-][N+](=O)c1cccc(CSc2nnc(c3ccncc3)n2c4ccccc4)c1"}, {"compound_id": 3447251, "pref_name": "(2R,4'AS,5'R,5'R,6'R,8'S,8'AR)-8'-(ACETYLOXY)-5'-(2,5-DIMETHOXY-2,5-DIHYDROFURAN-3-YL)-6'-METHYL-2'-OXO-OCTAHYDRODISPIRO[OXIRANE-2,1'-NAPHTHALENE-5',3'-OXOLANE]-8'A-YLMETHYL ACETATE", "inchikey": "ZMJIAMAFTSVQKN-GEMWXSCSSA-N", "inchi": "InChI=1S/C26H36O10/c1-14-9-20(34-16(3)28)26(13-32-15(2)27)19(7-6-8-24(26)12-33-24)25(14)11-18(35-23(25)29)17-10-21(30-4)36-22(17)31-5/h10,14,18-22H,6-9,11-13H2,1-5H3/t14-,18-,19-,20+,21?,22?,24+,25-,26+/m1/s1", "smiles": "COC1OC(OC)C(=C1)[C@H]2C[C@]3([C@H](C)C[C@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H]3CCC[C@]45CO5)C(=O)O2"}, {"compound_id": 3255747, "pref_name": "4-O-ACETYL-N-ACETYLNEURAMINIC ACID", "inchikey": "LVBIMVQYUKOENY-XAGGSGLKSA-N", "inchi": "InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9-,10-,11-,13+/m1/s1", "smiles": "CC(=O)N[C@@H]1[C@H](C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)OC(C)=O"}, {"compound_id": 3195576, "pref_name": "NELFINAVIR HYDROXYL-T- BUTYLAMIDE", "inchikey": "SLEPDNKZXLVSOH-HKWSIXNMSA-N", "inchi": "InChI=1S/C32H45N3O5S/c1-21-25(14-9-15-28(21)37)30(39)33-26(19-41-24-12-5-4-6-13-24)29(38)18-35-17-23-11-8-7-10-22(23)16-27(35)31(40)34-32(2,3)20-36/h4-6,9,12-15,22-23,26-27,29,36-38H,7-8,10-11,16-20H2,1-3H3,(H,33,39)(H,34,40)/t22-,23+,26-,27-,29+/m0/s1", "smiles": "Cc1c(cccc1O)C(=N[C@@H](CSc1ccccc1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=NC(C)(C)CO)O)O)O"}, {"compound_id": 3452723, "pref_name": "N-METHYL-4-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)-N-PROPYLBUTAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "SUOQWHGUJZJTJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H49N3O.3ClH/c1-3-18-28(2)19-13-14-21-30-24-22-29(23-25-30)20-12-7-5-4-6-8-15-26-31-27-16-10-9-11-17-27;;;/h9-11,16-17H,3-8,12-15,18-26H2,1-2H3;3*1H", "smiles": "Cl.Cl.Cl.CCCN(C)CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1"}, {"compound_id": 3230629, "pref_name": "DIHYDROXYOCTADECANOIC ACID", "inchikey": "SXNBVULTHKFMNO-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20/h21-22H,2-16H2,1H3,(H,19,20)", "smiles": "O=C(O)C(O)(O)CCCCCCCCCCCCCCCC"}, {"compound_id": 3436978, "pref_name": "1-(4-(4-CHLOROPHENYL)THIAZOL-2-YL)-3-METHYL-4-(3-METHYLISOXAZOL-5-YL)-1H-PYRAZOL-5-OL", "inchikey": "PAJWPQVDMHKASE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4O2S/c1-9-7-14(24-21-9)15-10(2)20-22(16(15)23)17-19-13(8-25-17)11-3-5-12(18)6-4-11/h3-8,23H,1-2H3", "smiles": "Cc1cc(on1)c2c(C)nn(c2O)c3nc(cs3)c4ccc(Cl)cc4"}, {"compound_id": 3438019, "pref_name": "4-(4-BROMOPHENYL)-6-OXO-2-(2-(TRIFLUOROMETHYL)BENZYLTHIO)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "OEMPDAXOPDMLSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11BrF3N3OS/c20-13-7-5-11(6-8-13)16-14(9-24)17(27)26-18(25-16)28-10-12-3-1-2-4-15(12)19(21,22)23/h1-8H,10H2,(H,25,26,27)", "smiles": "FC(F)(F)c1ccccc1CSC2=NC(=C(C#N)C(=O)N2)c3ccc(Br)cc3"}, {"compound_id": 3431429, "pref_name": "5-(PHENYL)-1,3,4-OXADIAZOLE-2(3H)-ONE ", "inchikey": "RFJQGIYJJLWZJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)", "smiles": "O=C1NN=C(O1)c2ccccc2"}, {"compound_id": 3453532, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-OCTYLBENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WRRVHQKYGYHAKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32ClN3O/c1-4-6-7-8-9-10-11-17-12-14-18(15-13-17)16-24-22(27)21-20(23)19(5-2)25-26(21)3/h12-15H,4-11,16H2,1-3H3,(H,24,27)", "smiles": "CCCCCCCCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1"}, {"compound_id": 3211292, "pref_name": "PTEROPTERIN", "inchikey": "WOLQREOUPKZMEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44)", "smiles": "NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)cnc2N1"}, {"compound_id": 3458258, "pref_name": "(4-PHENYL-PIPERAZIN-1-YL)-[1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOL-4-YL]METHANONE", "inchikey": "UUHBSXUTJNJCKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N5O/c31-25(29-16-14-28(15-17-29)21-9-3-1-4-10-21)23-19-30(22-11-5-2-6-12-22)27-24(23)20-8-7-13-26-18-20/h1-13,18-19H,14-17H2", "smiles": "O=C(N1CCN(CC1)c2ccccc2)c3cn(nc3c4cccnc4)c5ccccc5"}, {"compound_id": 3205411, "pref_name": "4,8-DIMETHYL-3,7-NONADIEN-2-YL ACETATE", "inchikey": "AZPPBYINNXLPQZ-PKNBQFBNSA-N", "inchi": "InChI=1S/C13H22O2/c1-10(2)7-6-8-11(3)9-12(4)15-13(5)14/h7,9,12H,6,8H2,1-5H3/b11-9+", "smiles": "CC(C=C(/C)CCC=C(C)C)OC(=O)C"}, {"compound_id": 3427729, "pref_name": "2-(2-NITRO-PHENYL)-5-PENTYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "QGMXISZCSJUNBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N8O3/c1-2-3-4-13-25-30-34(23-11-7-8-12-24(23)35(37)38)27(36)33(25)18-19-14-16-20(17-15-19)21-9-5-6-10-22(21)26-28-31-32-29-26/h5-12,14-17H,2-4,13,18H2,1H3,(H,28,29,31,32)", "smiles": "CCCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5[N+](=O)[O-]"}, {"compound_id": 3211619, "pref_name": "3,4-DICHLOROPHENOL", "inchikey": "WDNBURPWRNALGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H", "smiles": "Oc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3448589, "pref_name": "2-OXO-6-PHENETHYL-2H-PYRAN-4-YL 3-M-TOLYLACRYLATE", "inchikey": "BXZTUUDGCYLSEU-ACCUITESSA-N", "inchi": "InChI=1S/C23H20O4/c1-17-6-5-9-19(14-17)11-13-22(24)27-21-15-20(26-23(25)16-21)12-10-18-7-3-2-4-8-18/h2-9,11,13-16H,10,12H2,1H3/b13-11+", "smiles": "Cc1cccc(\\C=C\\C(=O)OC2=CC(=O)OC(=C2)CCc3ccccc3)c1"}, {"compound_id": 3447250, "pref_name": "((1'R,2'R,4'S,4A'R,5R,5'S,8A'S)-4'-ACETOXY-5'-FORMYL-5-(FURAN-3-YL)-2'-METHYL-2-OXODECAHYDRO-2H,2'H-SPIRO[FURAN-3,1'-NAPHTHALENE]-4A'-YL)METHYL ACETATE", "inchikey": "MMMZKEYVTGEQQM-FURPTWHTSA-N", "inchi": "InChI=1S/C24H30O8/c1-14-9-21(31-16(3)27)24(13-30-15(2)26)18(11-25)5-4-6-20(24)23(14)10-19(32-22(23)28)17-7-8-29-12-17/h7-8,11-12,14,18-21H,4-6,9-10,13H2,1-3H3/t14-,18-,19-,20-,21+,23-,24+/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@H](CCC[C@@H]2[C@@]13C[C@@H](OC3=O)c4cocc4)C=O"}, {"compound_id": 3214569, "pref_name": "(+)-NALOXONE HYDROCHLORIDE", "inchikey": "RGPDIGOSVORSAK-DGSQZXNISA-N", "inchi": "InChI=1S/C19H21NO4.ClH/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;/h2-4,14,17,21,23H,1,5-10H2;1H/t14-,17+,18+,19-;/m0./s1", "smiles": "Cl.OC1=C2O[C@@H]3C(=O)CC[C@]4(O)[C@@H]5CC(C=C1)=C2[C@]34CCN5CC=C"}, {"compound_id": 3443096, "pref_name": "2-[N-(5-METHYLBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "JNUIBEFBWIJVNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5O2S/c1-14-4-5-17-16(13-14)22-20(28-17)23-18-15(3-2-6-21-18)19(27)25-9-7-24(8-10-25)11-12-26/h2-6,13,26H,7-12H2,1H3,(H,21,22,23)", "smiles": "Cc1ccc2sc(Nc3ncccc3C(=O)N4CCN(CCO)CC4)nc2c1"}, {"compound_id": 3210280, "pref_name": "TRITOLYL ORTHOBORATE", "inchikey": "RTMBXAOPKJNOGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21BO3/c1-16-10-4-7-13-19(16)23-22(24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3", "smiles": "Cc1ccccc1OB(Oc2ccccc2C)Oc3ccccc3C"}, {"compound_id": 3449152, "pref_name": "1-ALLYL-2-(ALLYLOXY)-3-PROPOXYBENZENE", "inchikey": "BODMMPOKMMAUIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O2/c1-4-8-13-9-7-10-14(16-11-5-2)15(13)17-12-6-3/h4,6-7,9-10H,1,3,5,8,11-12H2,2H3", "smiles": "CCCOc1cccc(CC=C)c1OCC=C"}, {"compound_id": 3457653, "pref_name": "5-(NAPHTHALEN-1-YL)-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "MZDKDAJEUARZIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4S/c20-19(24)23-18(12-17(22-23)16-10-3-4-11-21-16)15-9-5-7-13-6-1-2-8-14(13)15/h1-11,18H,12H2,(H2,20,24)", "smiles": "NC(=S)N1N=C(CC1c2cccc3ccccc23)c4ccccn4"}, {"compound_id": 3198986, "pref_name": "1,4-BIS(4-CHLOROBENZOYL)BENZENE", "inchikey": "UJOJIBQOYNBSPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12Cl2O2/c21-17-9-5-15(6-10-17)19(23)13-1-2-14(4-3-13)20(24)16-7-11-18(22)12-8-16/h1-12H", "smiles": "Clc1ccc(cc1)C(=O)c1ccc(cc1)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3242651, "pref_name": "1-TETRADECYNE", "inchikey": "DZEFNRWGWQDGTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h1H,4-14H2,2H3", "smiles": "CCCCCCCCCCCCC#C"}, {"compound_id": 3243908, "pref_name": "3,4,4-TRIMETHYLCYCLOPENTANE-1,2-DIONE", "inchikey": "YHJBEOWTWJHMFC-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H12O2/c1-5-7(10)6(9)4-8(5,2)3/h5H,4H2,1-3H3/t5-/m1/s1", "smiles": "CC1C(=O)C(=O)CC1(C)C"}, {"compound_id": 3256113, "pref_name": "5-NITRO-M-XYLENE-ALPHA,ALPHA'-DIOL", "inchikey": "FTLFITNFXXERLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3,10-11H,4-5H2", "smiles": "OCc1cc(cc(CO)c1)[N+](=O)[O-]"}, {"compound_id": 3232303, "pref_name": "(-)-LOCHNERICINE", "inchikey": "AUVZFRDLRJQTQF-KXEYLTKFSA-N", "inchi": "InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1", "smiles": "CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC"}, {"compound_id": 3249429, "pref_name": "[ACETYL-(7-OXO-3,3A-DIHYDROBENZO[A]PHENALEN-3-YL)AMINO] HYDROGEN SULFATE", "inchikey": "NZSGZHDOQBDCEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO6S/c1-11(21)20(26-27(23,24)25)17-10-9-13-12-5-2-3-6-14(12)19(22)16-8-4-7-15(17)18(13)16/h2-10,15,17H,1H3,(H,23,24,25)", "smiles": "CC(=O)N(C1C=CC2=C3C1C=CC=C3C(=O)c1ccccc21)OS(=O)(=O)O"}, {"compound_id": 3246759, "pref_name": "ACETIC ACID, MERCAPTO-, 1,4-BUTANEDIYL ESTER", "inchikey": "IPNDIMIIGZSERC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4S2/c9-7(5-13)11-3-1-2-4-12-8(10)6-14/h13-14H,1-6H2", "smiles": "SCC(=O)OCCCCOC(=O)CS"}, {"compound_id": 2323678, "pref_name": "VANCOMYCIN HYDROCHLORIDE", "inchikey": "LCTORFDMHNKUSG-XTTLPDOESA-N", "inchi": "InChI=1S/C66H75Cl2N9O24.ClH/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92;/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95);1H/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-;/m0./s1", "smiles": "CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.Cl"}, {"compound_id": 3219818, "pref_name": "CALCIUM BIS[D-XYLO-HEX-5-ULOSONATE]", "inchikey": "HNXKHQGRMMZMKP-UINDWOIOSA-L", "inchi": "InChI=1/2C6H10O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*3-5,7,9-11H,1H2,(H,12,13);/q;;+2/p-2", "smiles": "[Ca+2].O=C([O-])C(O)C(O)C(O)C(=O)CO.O=C([O-])C(O)C(O)C(O)C(=O)CO"}, {"compound_id": 3253238, "pref_name": "1-(3-FLUOROPHENYL)PIPERAZINE", "inchikey": "KIFCSMQTGWVMOD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13FN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2", "smiles": "FC1=CC=CC(=C1)N2CCNCC2"}, {"compound_id": 3259072, "pref_name": "2-FLUOROSULPHONYLBENZENESULPHONYL CHLORIDE", "inchikey": "UHOQOZLYSJNPJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClFO4S2/c7-13(9,10)5-3-1-2-4-6(5)14(8,11)12/h1-4H", "smiles": "FS(=O)(=O)c1c(cccc1)S(=O)(=O)Cl"}, {"compound_id": 3240640, "pref_name": "6'-BUTOXY-3,3'-AZOPYRIDINE-2,6-DIYLDIAMINE", "inchikey": "WAWDOEHEAULMGC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18N6O/c1-2-3-8-21-13-7-4-10(9-17-13)19-20-11-5-6-12(15)18-14(11)16/h4-7,9H,2-3,8H2,1H3,(H4,15,16,18)", "smiles": "N(=NC1=CC=C(N=C1N)N)C2=CN=C(OCCCC)C=C2"}, {"compound_id": 3207827, "pref_name": "PHENOL, 4-BUTOXY-", "inchikey": "MBGGFXOXUIDRJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3", "smiles": "CCCCOc1ccc(O)cc1"}, {"compound_id": 3209522, "pref_name": "1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID", "inchikey": "LJVQHXICFCZRJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3N3O2/c7-3(8)2-4-1-5-6-2/h1H,(H,7,8)(H,4,5,6)", "smiles": "OC(=O)c1ncn[nH]1"}, {"compound_id": 3458639, "pref_name": "(2E)-3-(BIPHENYL-4-YL)-1-(THIOPHEN-3-YL)PROP-2-EN-1-ONE", "inchikey": "LDHRIKKXIOZQEE-DHZHZOJOSA-N", "inchi": "InChI=1S/C19H14OS/c20-19(18-12-13-21-14-18)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H/b11-8+", "smiles": "O=C(\\C=C\\c1ccc(cc1)c2ccccc2)c3ccsc3"}, {"compound_id": 3451704, "pref_name": "2-(2-MERCAPTOQUINOLIN-3-YL)-3-(5-METHYLTHIAZOL-2-YL)THIAZOLIDIN-4-ONE", "inchikey": "OJCFWNQQGQKQAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3OS3/c1-9-7-17-16(23-9)19-13(20)8-22-15(19)11-6-10-4-2-3-5-12(10)18-14(11)21/h2-7,15H,8H2,1H3,(H,18,21)", "smiles": "Cc1cnc(s1)N2C(SCC2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3442961, "pref_name": "N-[2-(3,4,6,7,12,12A-HEXAHYDRO-1H-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOL-2-YL)-ETHYL]-BENZAMIDE", "inchikey": "GAUKOIAUVRRGOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N4O/c28-23(17-6-2-1-3-7-17)24-10-11-26-12-13-27-16-22-20(14-18(27)15-26)19-8-4-5-9-21(19)25-22/h1-9,18,25H,10-16H2,(H,24,28)", "smiles": "O=C(NCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c5ccccc5"}, {"compound_id": 3254905, "pref_name": "PHENANTHRENE-3,4-DIOL", "inchikey": "RLZZZVKAURTHCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H", "smiles": "c1ccc2c(c1)ccc1ccc(c(c21)O)O"}, {"compound_id": 3205691, "pref_name": "1,1'-[ETHANE-1,2-DIYLBIS(OXY)]BIS(3-METHYLBENZENE)", "inchikey": "OAGNKYSIOSDNIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2/c1-13-5-3-7-15(11-13)17-9-10-18-16-8-4-6-14(2)12-16/h3-8,11-12H,9-10H2,1-2H3", "smiles": "Cc1cccc(OCCOc2cccc(C)c2)c1"}, {"compound_id": 3227029, "pref_name": "4-CARBOXYBENZALDEHYDE", "inchikey": "GOUHYARYYWKXHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)", "smiles": "OC(=O)c1ccc(C=O)cc1"}, {"compound_id": 3255433, "pref_name": "3-(DIFLUOROMETHYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "RLOHOBNEYHBZID-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6F2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5H,1H3,(H,11,12)", "smiles": "Cn1cc(C(O)=O)c(n1)C(F)F"}, {"compound_id": 3198991, "pref_name": "3-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]-2-HYDROXYPROPYL 2-METHYL-2-NONYLUNDECANOATE", "inchikey": "DANIXADHBKGCBH-UHFFFAOYSA-N", "inchi": "InChI=1/C30H64N4O3/c1-4-6-8-10-12-14-16-18-30(3,19-17-15-13-11-9-7-5-2)29(36)37-27-28(35)26-34-25-24-33-23-22-32-21-20-31/h28,32-35H,4-27,31H2,1-3H3", "smiles": "O=C(OCC(O)CNCCNCCNCCN)C(C)(CCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3444069, "pref_name": "N-[(2-CHLOROQUINOLIN-3-YL)METHYL]-N-METHYLANILINE", "inchikey": "AKKRYXLFSFBYHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2/c1-20(15-8-3-2-4-9-15)12-14-11-13-7-5-6-10-16(13)19-17(14)18/h2-11H,12H2,1H3", "smiles": "CN(Cc1cc2ccccc2nc1Cl)c3ccccc3"}, {"compound_id": 3214533, "pref_name": "TETRADECYL BENZOATE", "inchikey": "YQOBYINWABKLFC-UHFFFAOYSA-N", "inchi": "InChI=1/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-21(22)20-17-14-13-15-18-20/h13-15,17-18H,2-12,16,19H2,1H3", "smiles": "O=C(OCCCCCCCCCCCCCC)C=1C=CC=CC1"}, {"compound_id": 3451129, "pref_name": "3-ACRIDIN-9-YLMETHYL-THIAZOLIDINE-2,4-DIONE", "inchikey": "OZEFDKWLKHNKBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O2S/c20-16-10-22-17(21)19(16)9-13-11-5-1-3-7-14(11)18-15-8-4-2-6-12(13)15/h1-8H,9-10H2", "smiles": "O=C1CSC(=O)N1Cc2c3ccccc3nc4ccccc24"}, {"compound_id": 3225559, "pref_name": "3-(4-CHLOROBENZOYL)PROPIONIC ACID", "inchikey": "AHVASTJJVAYFPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)", "smiles": "OC(=O)CCC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3203706, "pref_name": "[GLY1,D-ASP3,(E/Z)-DHB7]MC-LHAR", "inchikey": "HPNBXNCKNWSRPX-RYDRMDOGSA-N", "inchi": "InChI=1S/C48H72N10O12/c1-8-32-43(63)52-26-41(61)55-36(22-27(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-12-13-21-51-48(49)50)44(64)56-33(30(6)42(62)57-35(46(66)67)19-20-39(59)53-32)18-17-28(4)23-29(5)38(70-7)24-31-14-10-9-11-15-31/h8-11,14-15,17-18,23,27,29-30,33-38H,12-13,16,19-22,24-26H2,1-7H3,(H,52,63)(H,53,59)(H,54,60)(H,55,61)(H,56,64)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,28-23+,32-8?/t29-,30-,33-,34-,35+,36-,37+,38-/m0/s1", "smiles": "O=C(NC(C(NCC1=O)=O)=CC)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3220495, "pref_name": "1-AMINO-9,10-DIHYDRO-4-[[5-[(2-HYDROXYETHYL)SULPHONYL]-2-METHOXYPHENYL]AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "DJOIECWJTNHXBB-UHFFFAOYSA-N", "inchi": "InChI=1/C23H20N2O9S2/c1-34-17-7-6-12(35(29,30)9-8-26)10-15(17)25-16-11-18(36(31,32)33)21(24)20-19(16)22(27)13-4-2-3-5-14(13)23(20)28/h2-7,10-11,25-26H,8-9,24H2,1H3,(H,31,32,33)", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)O)NC4=CC(=CC=C4OC)S(=O)(=O)CCO"}, {"compound_id": 3447342, "pref_name": "(2S,2'S,4'AS,5R,5'S,5'S,6'S,7'R,8'AS)-7'-(ACETYLOXY)-5'-(FURAN-3-YL)-5,6'-DIMETHYL-8'-OXO-OCTAHYDRODISPIRO[1,4-DIOXOLANE-2,1'-NAPHTHALENE-5',3'-OXOLANE]-2'-YL ACETATE", "inchikey": "PUGVBURXSMTJJG-XADGQPHSSA-N", "inchi": "InChI=1S/C25H32O9/c1-13-22(31-14(2)26)21(28)20-18(6-5-8-24(20)12-30-16(4)34-24)25(13)10-19(17-7-9-29-11-17)33-23(25)32-15(3)27/h7,9,11,13,16,18-20,22-23H,5-6,8,10,12H2,1-4H3/t13-,16-,18+,19+,20-,22-,23-,24-,25-/m1/s1", "smiles": "C[C@@H]1OC[C@@]2(CCC[C@H]3[C@@H]2C(=O)[C@H](OC(=O)C)[C@@H](C)[C@]34C[C@H](O[C@H]4OC(=O)C)c5cocc5)O1"}, {"compound_id": 3251739, "pref_name": "TRIPOTASSIUM 4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]-6-[[5-CHLORO-6-METHYL-2-(METHYLSULPHONYL)PYRIMIDIN-4-YL]AMINO]BENZENE-1,3-DISULPHONATE", "inchikey": "ZPYLDMFMVASTAW-UHFFFAOYSA-K", "inchi": "InChI=1/C26H20ClN5O13S4.3K/c1-10-21(27)25(32-26(29-10)46(2,35)36)31-14-7-13(16(47(37,38)39)9-17(14)48(40,41)42)30-15-8-18(49(43,44)45)22(28)20-19(15)23(33)11-5-3-4-6-12(11)24(20)34;;;/h3-9,30H,28H2,1-2H3,(H,29,31,32)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3", "smiles": "[K+].[K+].[K+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC(NC=5N=C(N=C(C5Cl)C)S(=O)(=O)C)=C(C=C4S(=O)(=O)[O-])S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]"}, {"compound_id": 3204390, "pref_name": "2-CHLORO-3-METHOXYPYRIDINE", "inchikey": "CCVNZKGBNUPYPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO/c1-9-5-3-2-4-8-6(5)7/h2-4H,1H3", "smiles": "COc1cccnc1Cl"}, {"compound_id": 3195423, "pref_name": "POTASSIUM [1R-(1ALPHA,4ABETA,10AALPHA)]-1,2,3,4,4A,9,10,10A-OCTAHYDRO-7-ISOPROPYL-1,4A-DIMETHYLPHENANTHREN-1-CARBOXYLATE", "inchikey": "YDWJLQSXQLDMFP-YGJXXQMASA-M", "inchi": "InChI=1S/C20H28O2.K/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22);/q;+1/p-1/t17-,19-,20-;/m1./s1", "smiles": "[K+].CC(C)C1=CC2=C(C=C1)[C@@]1(C)CCC[C@](C)([C@@H]1CC2)C([O-])=O"}, {"compound_id": 3445118, "pref_name": "(+/-)-2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)-1-METHYLETHYL4-CHLORO-3-NITROBENZOATE", "inchikey": "AVZNYKUOVIGJTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN2O6/c1-10(9-20-16(22)12-4-2-3-5-13(12)17(20)23)27-18(24)11-6-7-14(19)15(8-11)21(25)26/h2-8,10H,9H2,1H3", "smiles": "CC(CN1C(=O)c2ccccc2C1=O)OC(=O)c3ccc(Cl)c(c3)[N+](=O)[O-]"}, {"compound_id": 3454098, "pref_name": "3-BROMO-N,N-DIMETHYL-N'-TOSYLBUTANIMIDAMIDE", "inchikey": "OQTKWIZZCBDOCC-SQFISAMPSA-N", "inchi": "InChI=1S/C13H19BrN2O2S/c1-10-5-7-12(8-6-10)19(17,18)15-13(16(3)4)9-11(2)14/h5-8,11H,9H2,1-4H3/b15-13-", "smiles": "CC(Br)C\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(C)C"}, {"compound_id": 3431612, "pref_name": "4-(4-((HYDROXYIMINO)(O-TOLYL)METHYL)PYRIMIDIN-2-YLAMINO)BENZONITRILE ", "inchikey": "PCMZOJVOBLCGBQ-MOHJPFBDSA-N", "inchi": "InChI=1S/C19H15N5O/c1-13-4-2-3-5-16(13)18(24-25)17-10-11-21-19(23-17)22-15-8-6-14(12-20)7-9-15/h2-11,25H,1H3,(H,21,22,23)/b24-18-", "smiles": "Cc1ccccc1\\C(=N\\O)\\c2ccnc(Nc3ccc(cc3)C#N)n2"}, {"compound_id": 3427856, "pref_name": "(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALENE-4-CARBOXYLIC ACID", "inchikey": "CFCCTSIKLGARMK-BKTGTZMESA-N", "inchi": "InChI=1S/C22H21NO8/c1-26-16-4-10(5-17(27-2)21(16)28-3)18-11-6-14-15(30-9-29-14)7-12(11)20-13(8-31-23-20)19(18)22(24)25/h4-7,13,18-19H,8-9H2,1-3H3,(H,24,25)/t13-,18+,19-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@H]([C@@H]3CON=C3c4cc5OCOc5cc24)C(=O)O"}, {"compound_id": 3193573, "pref_name": "2,3-DIHYDRO-1H-BENZ(E)INDENE", "inchikey": "HQYLCMKCKULOEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12/c1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12/h1-2,4,6,8-9H,3,5,7H2", "smiles": "C1Cc2c(C1)c1c(cccc1)cc2"}, {"compound_id": 3427554, "pref_name": "2-(2,6-DIHYDROXY-PHENYL)-3,5,7-TRIHYDROXY-CHROMEN-4-ONE ", "inchikey": "NULZZCUABWZIRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,16-19,21H", "smiles": "OC1=C(Oc2cc(O)cc(O)c2C1=O)c3c(O)cccc3O"}, {"compound_id": 3244292, "pref_name": "SODIUM HYDROGEN 4-[[4-(ETHYLAMINO)-M-TOLYL][4-(ETHYLIMINO)-3-METHYLCYCLOHEXA-2,5-DIEN-1-YLIDENE]METHYL]-6-HYDROXYBENZENE-1,3-DISULPHONATE", "inchikey": "ACZRDWVARWLTRG-UHFFFAOYSA-M", "inchi": "InChI=1/C25H28N2O7S2.Na.H2/c1-5-26-20-9-7-17(11-15(20)3)25(18-8-10-21(27-6-2)16(4)12-18)19-13-22(28)24(36(32,33)34)14-23(19)35(29,30)31;;/h7-14,26,28H,5-6H2,1-4H3,(H,29,30,31)(H,32,33,34);;1H/q;2*+1/p-2", "smiles": "[H+].[Na+].O=S(=O)([O-])C=1C=C(C(=CC1O)C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(NCC)C(=C3)C)S(=O)(=O)[O-]"}, {"compound_id": 2123838, "pref_name": "EPINEPHRINE", "inchikey": "UCTWMZQNUQWSLP-VIFPVBQESA-N", "inchi": "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1", "smiles": "CNC[C@H](O)c1ccc(O)c(O)c1"}, {"compound_id": 3216143, "pref_name": "4-HYDROXYBENZAMIDE", "inchikey": "QXSAKPUBHTZHKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)", "smiles": "NC(=O)c1ccc(O)cc1"}, {"compound_id": 3435501, "pref_name": "N'-TERT-BUTYL-4-METHYL-N'-(2-(TRIFLUOROMETHYL)BENZOYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "STICHGLECAMXAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N4O2S/c1-9-12(26-22-20-9)13(24)21-23(15(2,3)4)14(25)10-7-5-6-8-11(10)16(17,18)19/h5-8H,1-4H3,(H,21,24)", "smiles": "Cc1nnsc1C(=O)NN(C(=O)c2ccccc2C(F)(F)F)C(C)(C)C"}, {"compound_id": 3455874, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((PYRIDIN-2-YLOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "HDSIISSCRSFVJP-XDJHFCHBSA-N", "inchi": "InChI=1S/C16H17N3O3/c1-17-16(20)15(19-21-2)13-8-4-3-7-12(13)11-22-14-9-5-6-10-18-14/h3-10H,11H2,1-2H3,(H,17,20)/b19-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccccn2"}, {"compound_id": 3438602, "pref_name": "8-((9-(5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOXY)NONYL)OXY)-2-METHYLQUINOLINE", "inchikey": "IWDDPAYLAZFEIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H32Cl3NO3/c1-22-12-13-23-10-9-11-29(31(23)35-22)36-18-7-5-3-2-4-6-8-19-37-30-21-25(33)15-17-28(30)38-27-16-14-24(32)20-26(27)34/h9-17,20-21H,2-8,18-19H2,1H3", "smiles": "Cc1ccc2cccc(OCCCCCCCCCOc3cc(Cl)ccc3Oc4ccc(Cl)cc4Cl)c2n1"}, {"compound_id": 3236426, "pref_name": "TRIDECYL METHACRYLATE", "inchikey": "KEROTHRUZYBWCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-17(18)16(2)3/h2,4-15H2,1,3H3", "smiles": "CCCCCCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3195651, "pref_name": "1-(4-CHLOROBUTOXY)-2-METHYLBENZENE", "inchikey": "GADHSOUSWKQCEU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15ClO/c1-10-6-2-3-7-11(10)13-9-5-4-8-12/h2-3,6-7H,4-5,8-9H2,1H3", "smiles": "ClCCCCOC=1C=CC=CC1C"}, {"compound_id": 3195293, "pref_name": "3-[4-(2-{4-[(OXIRAN-2-YL)METHOXY]PHENYL}PROPAN-2-YL)PHENOXY]PROPANE-1,2-DIOL", "inchikey": "NBLIPZBCGXIEFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O5/c1-21(2,15-3-7-18(8-4-15)24-12-17(23)11-22)16-5-9-19(10-6-16)25-13-20-14-26-20/h3-10,17,20,22-23H,11-14H2,1-2H3", "smiles": "CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC2CO2)cc1"}, {"compound_id": 3431924, "pref_name": "SID7976453 ", "inchikey": "SXPSZIHEWFTLEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c1-12-3-5-16-14(7-12)9-18-11-19(16)10-15-8-13(2)4-6-17(15)18/h3-8H,9-11H2,1-2H3", "smiles": "Cc1ccc2N3CN(Cc2c1)c4ccc(C)cc4C3"}, {"compound_id": 3243651, "pref_name": "2,3-DIHYDRO-6-METHYL-2-THIOXOPYRIMIDIN-4(1H)-ONE, MONOSODIUM SALT", "inchikey": "KOXSMEKMHFMILE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6N2OS.Na/c1-3-2-4(8)7-5(9)6-3;/h2H,1H3,(H2,6,7,8,9);/q;+1", "smiles": "[Na+].CC1=CC(=O)NC(=S)N1"}, {"compound_id": 3429647, "pref_name": "N-(4-METHYLPHENYL)-2-(5-NITRO-2-OXO-1,2-DIHYDRO-3HINDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE ", "inchikey": "GXMRGBYLRDNPLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N5O3S/c1-9-2-4-10(5-3-9)17-16(25)20-19-14-12-8-11(21(23)24)6-7-13(12)18-15(14)22/h2-8H,1H3,(H2,17,20,25)(H,18,19,22)", "smiles": "Cc1ccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccc(cc23)[N+](=O)[O-])cc1"}, {"compound_id": 3230559, "pref_name": "OBTUSIFOLIOL", "inchikey": "MMNYKQIDRZNIKT-VSADUBDNSA-N", "inchi": "InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1", "smiles": "CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@@H](C)[C@@H]4CC3"}, {"compound_id": 3455845, "pref_name": "N-(4-TERT-BUTYLBENZYL)-5-ETHYL-1-METHYL-1H-PYRAZOLE-3-CARBOXAMIDE", "inchikey": "ZLLDYAGTQLLANA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O/c1-6-15-11-16(20-21(15)5)17(22)19-12-13-7-9-14(10-8-13)18(2,3)4/h7-11H,6,12H2,1-5H3,(H,19,22)", "smiles": "CCc1cc(nn1C)C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3443075, "pref_name": "N,N'-BIS-QUINAZOLIN-4-YLBENZENE-1,3-DIAMINE", "inchikey": "HTHFDGVSEZFDLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N6/c1-3-10-19-17(8-1)21(25-13-23-19)27-15-6-5-7-16(12-15)28-22-18-9-2-4-11-20(18)24-14-26-22/h1-14H,(H,23,25,27)(H,24,26,28)", "smiles": "N(c1cccc(Nc2ncnc3ccccc23)c1)c4ncnc5ccccc45"}, {"compound_id": 3204209, "pref_name": "2,4,4-TRIMETHYLHEXANE", "inchikey": "SVEMKBCPZYWEPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20/c1-6-9(4,5)7-8(2)3/h8H,6-7H2,1-5H3", "smiles": "CCC(C)(C)CC(C)C"}, {"compound_id": 3196359, "pref_name": "4-AMINOBUTANE-1,2,3-TRIOL", "inchikey": "WIFPJDJJFUSIFP-UHFFFAOYSA-N", "inchi": "InChI=1/C4H11NO3/c5-1-3(7)4(8)2-6/h3-4,6-8H,1-2,5H2", "smiles": "OCC(O)C(O)CN"}, {"compound_id": 3459659, "pref_name": "6-(4-FLUOROPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "WLAIVSCAYFVLRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12FN3O2S/c17-12-5-1-10(2-6-12)14-9-15(19-16(23)18-14)11-3-7-13(8-4-11)20(21)22/h1-8,14H,9H2,(H,18,23)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NC(=S)NC(C2)c3ccc(F)cc3"}, {"compound_id": 3429115, "pref_name": "1-(2,4-DIHYDROXYPHENYL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "ADRQFDIWPRFKSP-RUDMXATFSA-N", "inchi": "InChI=1S/C16H14O4/c1-20-13-6-2-11(3-7-13)4-9-15(18)14-8-5-12(17)10-16(14)19/h2-10,17,19H,1H3/b9-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(O)cc2O)cc1"}, {"compound_id": 3229657, "pref_name": "TRICHLORO(ETHYL)SILANE", "inchikey": "ZOYFEXPFPVDYIS-UHFFFAOYSA-N", "inchi": "InChI=1/C2H5Cl3Si/c1-2-6(3,4)5/h2H2,1H3", "smiles": "Cl[Si](Cl)(Cl)CC"}, {"compound_id": 3223898, "pref_name": "BENZENAMINE, 4-[(6-METHOXY-2-BENZOTHIAZOLYL)AZO]-N,N-DIMETHYL-", "inchikey": "AVPFTROGVGTTEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4OS/c1-20(2)12-6-4-11(5-7-12)18-19-16-17-14-9-8-13(21-3)10-15(14)22-16/h4-10H,1-3H3/b19-18+", "smiles": "COc1cc2c(cc1)nc(s2)N=Nc1ccc(cc1)N(C)C"}, {"compound_id": 2123486, "pref_name": "CLIDINIUM BROMIDE", "inchikey": "GKEGFOKQMZHVOW-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1", "smiles": "C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]"}, {"compound_id": 3217088, "pref_name": "PYRIMIDINE-2-THIOL", "inchikey": "HBCQSNAFLVXVAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)", "smiles": "S=c1[nH]cccn1"}, {"compound_id": 3262003, "pref_name": "3,5-DIBROMO-L-TYROSINE", "inchikey": "COESHZUDRKCEPA-ZETCQYMHSA-N", "inchi": "InChI=1/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)", "smiles": "O=C(O)C(N)CC1=CC(Br)=C(O)C(Br)=C1"}, {"compound_id": 3454620, "pref_name": "N-(4-(4-CHLOROPHENYL)-2-PHENYL-3-THIOXO-1,2,4-THIADIAZOLIDIN-5-YLIDENE)-N'-METHYLBENZIMIDAMIDE", "inchikey": "PBOAWRLGOIOUJF-AIMKKSDKSA-N", "inchi": "InChI=1S/C22H17ClN4S2/c1-24-20(16-8-4-2-5-9-16)25-21-26(18-14-12-17(23)13-15-18)22(28)27(29-21)19-10-6-3-7-11-19/h2-15H,1H3/b24-20+,25-21-", "smiles": "C\\N=C(\\N=C\\1/SN(C(=S)N1c2ccc(Cl)cc2)c3ccccc3)/c4ccccc4"}, {"compound_id": 3445352, "pref_name": "3-(2-BROMO-4,5-DIMETHOXY-BENZYL)-2-BUTYL-5-CHLORO-3H-IMIDAZOLE-4-CARBALDEHYDE", "inchikey": "SFTHHCGGVCBCOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20BrClN2O3/c1-4-5-6-16-20-17(19)13(10-22)21(16)9-11-7-14(23-2)15(24-3)8-12(11)18/h7-8,10H,4-6,9H2,1-3H3", "smiles": "CCCCc1nc(Cl)c(C=O)n1Cc2cc(OC)c(OC)cc2Br"}, {"compound_id": 3238236, "pref_name": "2,3,4,5,6-PENTABROMOBIPHENYL", "inchikey": "IUJGENMYAVALTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H", "smiles": "BrC1=C(Br)C(Br)=C(C(Br)=C1Br)C1=CC=CC=C1;Brc1c(Br)c(Br)c(c2ccccc2)c(Br)c1Br"}, {"compound_id": 3428754, "pref_name": "N-ALLYLCINNAMAMIDE", "inchikey": "KWZIWIMLISNPLJ-CMDGGOBGSA-N", "inchi": "InChI=1S/C12H13NO/c1-2-10-13-12(14)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2,(H,13,14)/b9-8+", "smiles": "C=CCNC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3230024, "pref_name": "N-TERT-BUTYL-1-[2-HYDROXY-5-[(2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)AMINO]-4-[(4-HYDROXYPHENYL)METHYL]-5-OXOPENTYL]-4-(PYRIDIN-3-YLMETHYL)PIPERAZINE-2-CARBOXAMIDE", "inchikey": "VSRLPVFLWVQTHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H47N5O5/c1-36(2,3)39-35(46)31-23-40(21-25-7-6-14-37-20-25)15-16-41(31)22-29(43)18-27(17-24-10-12-28(42)13-11-24)34(45)38-33-30-9-5-4-8-26(30)19-32(33)44/h4-14,20,27,29,31-33,42-44H,15-19,21-23H2,1-3H3,(H,38,45)(H,39,46)", "smiles": "CC(C)(C)N=C(C1CN(CCN1CC(CC(Cc1ccc(cc1)O)C(=NC1c2ccccc2CC1O)O)O)Cc1cccnc1)O"}, {"compound_id": 3202078, "pref_name": "4-BROMO-2-CHLOROANILINE", "inchikey": "INMZDDDQLHKGPF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5BrClN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2", "smiles": "ClC1=CC(Br)=CC=C1N"}, {"compound_id": 3206920, "pref_name": "C16 ALCOHOL, PREDOMINATELY LINEAR 29 EO", "inchikey": "HIKIFUJEYGQAKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C74H150O30/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-76-19-21-78-23-25-80-27-29-82-31-33-84-35-37-86-39-41-88-43-45-90-47-49-92-51-53-94-55-57-96-59-61-98-63-65-100-67-69-102-71-73-104-74-72-103-70-68-101-66-64-99-62-60-97-58-56-95-54-52-93-50-48-91-46-44-89-42-40-87-38-36-85-34-32-83-30-28-81-26-24-79-22-20-77-18-16-75/h75H,2-74H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3253628, "pref_name": "N-[3-(DIETHYLAMINO)PROPYL]BENZAMIDE", "inchikey": "QSDABNKMCBDWQI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N2O/c1-3-16(4-2)12-8-11-15-14(17)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,15,17)", "smiles": "O=C(NCCCN(CC)CC)C=1C=CC=CC1"}, {"compound_id": 3433048, "pref_name": "N-(3-CHLORO-4-(3,5-DICHLORO-4-(1,1,2,2-TETRAFLUOROETHOXY)PHENOXY)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "NQKJKBPYVWKNFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H11Cl3F6N2O4/c23-11-6-9(32-21(35)33-19(34)17-14(26)2-1-3-15(17)27)4-5-16(11)36-10-7-12(24)18(13(25)8-10)37-22(30,31)20(28)29/h1-8,20H,(H2,32,33,34,35)", "smiles": "FC(F)C(F)(F)Oc1c(Cl)cc(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2Cl)cc1Cl"}, {"compound_id": 3443420, "pref_name": "3-(4-METHYLPHENYL)-4H-INDENO[1,2-C][1,2]ISOXAZOL-4-ONE", "inchikey": "ZTRYROKEVPDWDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11NO2/c1-10-6-8-11(9-7-10)17-14-15(18-20-17)12-4-2-3-5-13(12)16(14)19/h2-9H,1H3", "smiles": "Cc1ccc(cc1)c2onc3c4ccccc4C(=O)c23"}, {"compound_id": 3223420, "pref_name": "2,3,3',4,6-PENTACHLOROBIPHENYL", "inchikey": "XGQBSVVYMVILEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3436145, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(2-ETHOXY-2-PHENYLETHYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "WXKLDJKUANKVBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33N7O2/c1-3-5-15-28-33-37(21-27(39-4-2)24-11-7-6-8-12-24)30(38)36(28)20-22-16-18-23(19-17-22)25-13-9-10-14-26(25)29-31-34-35-32-29/h6-14,16-19,27H,3-5,15,20-21H2,1-2H3,(H,31,32,34,35)", "smiles": "CCCCC1=NN(CC(OCC)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3451246, "pref_name": "1-(3,4,5-TRIMETHOXYPHENYL)-4-HYDROXY-3-(HYDROXYMETHYL)-6,7-DIMETHOXYNAPHTHALENE-2-CARBOXYLIC ACID LACTONE", "inchikey": "FHCWSJYUZIAUSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22O8/c1-26-15-8-12-13(9-16(15)27-2)21(24)14-10-31-23(25)20(14)19(12)11-6-17(28-3)22(30-5)18(7-11)29-4/h6-9,24H,10H2,1-5H3", "smiles": "COc1cc2c(O)c3COC(=O)c3c(c4cc(OC)c(OC)c(OC)c4)c2cc1OC"}, {"compound_id": 3436122, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-(PYRIDIN-4-YL)-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "BUGJFLXBRJKUKA-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H23N3O3/c1-3-26-21(25)16-12(2)27-20-18(17(16)13-8-10-23-11-9-13)19(22)14-6-4-5-7-15(14)24-20/h8-11,17H,3-7H2,1-2H3,(H2,22,24)/t17-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4ccncc4"}, {"compound_id": 3211325, "pref_name": "BIS(P-NITROPHENYL) SULPHITE", "inchikey": "GRDMQWRBLJZFML-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O7S/c15-13(16)9-1-5-11(6-2-9)20-22(19)21-12-7-3-10(4-8-12)14(17)18/h1-8H", "smiles": "[O-][N+](=O)c1ccc(OS(=O)Oc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3258888, "pref_name": "3-[(DIMETHYLVINYLSILYL)OXY]-1,1,3,5,5-PENTAMETHYL-1,5-DIVINYLTRISILOXANE", "inchikey": "YQPHUWZVHLZEPI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H30O3Si4/c1-11-17(4,5)14-20(10,15-18(6,7)12-2)16-19(8,9)13-3/h11-13H,1-3H2,4-10H3", "smiles": "O([Si](O[Si](C=C)(C)C)(O[Si](C=C)(C)C)C)[Si](C=C)(C)C"}, {"compound_id": 3228294, "pref_name": "1,1,3,3-TETRABUTYL-1,3-BIS[(1-OXOHEXADECYL)OXY]DISTANNOXANE", "inchikey": "MFUSGYGMIFRGOX-UHFFFAOYSA-L", "inchi": "InChI=1/2C16H32O2.4C4H9.O.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4*1-3-4-2;;;/h2*2-15H2,1H3,(H,17,18);4*1,3-4H2,2H3;;;/q;;;;;;;2*+1/p-2/rC48H98O5Sn2/c1-7-13-19-21-23-25-27-29-31-33-35-37-39-41-47(49)51-54(43-15-9-3,44-16-10-4)53-55(45-17-11-5,46-18-12-6)52-48(50)42-40-38-36-34-32-30-28-26-24-22-20-14-8-2/h7-46H2,1-6H3", "smiles": "O=C(O[Sn](O[Sn](OC(=O)CCCCCCCCCCCCCCC)(CCCC)CCCC)(CCCC)CCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3252140, "pref_name": "2,4,6-TRICHLORONITROBENZENE", "inchikey": "AEBJDOTVYMITIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H", "smiles": "[O-][N+](=O)c1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3452238, "pref_name": "(5-(FURAN-2-YL)-3-(4-HYDROXY-3-METHYLPHENYL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "KXZPRBXRNKQAEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O3/c1-13-11-15(4-5-18(13)24)16-12-17(19-3-2-10-26-19)23(22-16)20(25)14-6-8-21-9-7-14/h2-12,17,22,24H,1H3", "smiles": "Cc1cc(ccc1O)C2=CC(N(N2)C(=O)c3ccncc3)c4occc4"}, {"compound_id": 3434597, "pref_name": "1-ALLYL-N'-NITRO-2-PENTYLIDENEHYDRAZINECARBOXIMIDAMIDE", "inchikey": "XXXXMWKUGDFTHQ-YRNVUSSQSA-N", "inchi": "InChI=1S/C9H17N5O2/c1-3-5-6-7-11-13(8-4-2)9(10)12-14(15)16/h4,7H,2-3,5-6,8H2,1H3,(H2,10,12)/b11-7+", "smiles": "CCCC\\C=N\\N(CC=C)\\C(=N\\[N+](=O)[O-])\\N"}, {"compound_id": 3229046, "pref_name": "2-(ISONONYLPHENOXY)ETHANOL", "inchikey": "YWFWPJLGQZVOCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-15(2)9-5-3-4-6-10-16-11-7-8-12-17(16)19-14-13-18/h7-8,11-12,15,18H,3-6,9-10,13-14H2,1-2H3", "smiles": "CC(C)CCCCCCc1ccccc1OCCO"}, {"compound_id": 3214809, "pref_name": "CLOPIRAC", "inchikey": "SJCRQMUYEQHNTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNO2/c1-9-7-11(8-14(17)18)10(2)16(9)13-5-3-12(15)4-6-13/h3-7H,8H2,1-2H3,(H,17,18)", "smiles": "Cc1cc(CC(=O)O)c(C)n1c1ccc(Cl)cc1"}, {"compound_id": 2124572, "pref_name": "MEFENAMIC ACID", "inchikey": "HYYBABOKPJLUIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)", "smiles": "Cc1cccc(Nc2ccccc2C(=O)O)c1C"}, {"compound_id": 3447629, "pref_name": "(3AR,6AS)-2-CYCLOHEXYL-5-ETHOXYHEXAHYDROFURO[2,3-B]FURAN", "inchikey": "ZFJLUPAQLYBAAP-RYSNWHEDSA-N", "inchi": "InChI=1S/C14H24O3/c1-2-15-13-9-11-8-12(16-14(11)17-13)10-6-4-3-5-7-10/h10-14H,2-9H2,1H3/t11-,12?,13?,14+/m1/s1", "smiles": "CCOC1C[C@H]2CC(O[C@H]2O1)C3CCCCC3"}, {"compound_id": 3226211, "pref_name": "TETRADEC-1-ENYLSUCCINIC ACID", "inchikey": "YTGZPTLXOCEJMG-UHFFFAOYSA-N", "inchi": "InChI=1/C44H78O4/c1-5-9-13-17-21-25-29-33-37-43(41(45)46,38-34-30-26-22-18-14-10-6-2)44(42(47)48,39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4/h33-40H,5-32H2,1-4H3,(H,45,46)(H,47,48)", "smiles": "O=C(O)C(C=CCCCCCCCC)(C=CCCCCCCCC)C(C=CCCCCCCCC)(C=CCCCCCCCC)C(=O)O"}, {"compound_id": 3235297, "pref_name": "4-ALLYL-2-METHOXYPHENYL BUTYRATE", "inchikey": "DVYYXRMJMMFFJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O3/c1-4-6-11-8-9-12(13(10-11)16-3)17-14(15)7-5-2/h4,8-10H,1,5-7H2,2-3H3", "smiles": "O=C(OC1=CC=C(C=C1OC)CC=C)CCC"}, {"compound_id": 3223711, "pref_name": "METHYL (2S,4R)-4-AMINOPYRROLIDINE-2-CARBOXYLATE HYDROCHLORIDE, N1-BOC PROTECTED", "inchikey": "IOLQYMRFIIVPMQ-SFYZADRCSA-N", "inchi": "InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6,12H2,1-4H3/t7-,8+/m1/s1", "smiles": "[Cl-].COC(=O)[C@@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C.[H+]"}, {"compound_id": 3430532, "pref_name": "METHYL 2,4-DIHYDROXYBENZOATE", "inchikey": "IIFCLXHRIYTHPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3", "smiles": "COC(=O)c1ccc(O)cc1O"}, {"compound_id": 3223288, "pref_name": "TIOCARBAZIL", "inchikey": "PHSUVQBHRAWOQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3", "smiles": "CCC(C)N(C(C)CC)C(=O)SCC1=CC=CC=C1"}, {"compound_id": 3217896, "pref_name": "TETRASODIUM 3-[[5-[[4-CHLORO-6-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXY-5-[(1-OXOPROPYL)AMINO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "VABDKENPZVVJQD-UHFFFAOYSA-J", "inchi": "InChI=1/C30H27ClN8O17S5.4Na/c1-2-24(40)34-21-14-19(58(44,45)46)10-15-11-23(60(50,51)52)26(27(41)25(15)21)39-38-20-13-17(6-7-22(20)59(47,48)49)33-30-36-28(31)35-29(37-30)32-16-4-3-5-18(12-16)57(42,43)9-8-56-61(53,54)55;;;;/h3-7,10-14,41H,2,8-9H2,1H3,(H,34,40)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,32,33,35,36,37);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC(=CC=C3S(=O)(=O)[O-])NC=4N=C(Cl)N=C(N4)NC5=CC=CC(=C5)S(=O)(=O)CCOS(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])CC"}, {"compound_id": 3203946, "pref_name": "4,6-DICHLORO-N,N-DIETHYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "HYWCPNMPNFJCMD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10Cl2N4/c1-3-13(4-2)7-11-5(8)10-6(9)12-7/h3-4H2,1-2H3", "smiles": "ClC=1N=C(Cl)N=C(N1)N(CC)CC"}, {"compound_id": 3203548, "pref_name": "HEXYL 2-(2,4-DICHLOROPHENOXY)PROPIONATE", "inchikey": "QHJAMKPDUDVZKT-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20Cl2O3/c1-3-4-5-6-9-19-15(18)11(2)20-14-8-7-12(16)10-13(14)17/h7-8,10-11H,3-6,9H2,1-2H3", "smiles": "O=C(OCCCCCC)C(OC1=CC=C(Cl)C=C1Cl)C"}, {"compound_id": 3243239, "pref_name": "3,5-DIMETHYL-1,1'-BIPHENYL", "inchikey": "QUHIUAFQBFDMIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14/c1-11-8-12(2)10-14(9-11)13-6-4-3-5-7-13/h3-10H,1-2H3", "smiles": "Cc1cc(cc(C)c1)c1ccccc1"}, {"compound_id": 3446115, "pref_name": "1-{4-BENZOYL-1-[4-(3-METHYL-UREIDOCARBONYL)-PHENYL]-5-PHENYL-1H-PYRAZOLE-3-CARBONYL}-3-METHYL-UREA", "inchikey": "MQZBAMDZNIHJBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N6O5/c1-29-27(38)31-25(36)19-13-15-20(16-14-19)34-23(17-9-5-3-6-10-17)21(24(35)18-11-7-4-8-12-18)22(33-34)26(37)32-28(39)30-2/h3-16H,1-2H3,(H2,29,31,36,38)(H2,30,32,37,39)", "smiles": "CNC(=O)NC(=O)c1ccc(cc1)n2nc(C(=O)NC(=O)NC)c(C(=O)c3ccccc3)c2c4ccccc4"}, {"compound_id": 3441596, "pref_name": "(E)-13-(4-FLUOROBENZYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "LSKVQCOZECIHRA-HIXSDJFHSA-N", "inchi": "InChI=1S/C21H31FN2O2/c22-19-13-11-18(12-14-19)17-26-24-20-9-7-5-3-1-2-4-6-8-10-21(25)23-16-15-20/h11-14H,1-10,15-17H2,(H,23,25)/b24-20+", "smiles": "Fc1ccc(CO\\N=C\\2/CCCCCCCCCCC(=O)NCC2)cc1"}, {"compound_id": 3258561, "pref_name": "BLEOMYCINAMIDE, N1-[3-[(4-AMINOBUTYL)AMINO]PROPYL]-", "inchikey": "QYOAUOAXCQAEMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C57H89N19O21S2/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76)", "smiles": "[H+].[Cl-].CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(N)=O)NCC(N)C(N)=O)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(N)=O)C3O)c4[nH]cnc4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCCNCCCCN"}, {"compound_id": 3223959, "pref_name": "2H-BENZIMIDAZOL-2-ONE, 1,3-DIHYDRO-", "inchikey": "SILNNFMWIMZVEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)", "smiles": "O=c1[nH]c2ccccc2[nH]1"}, {"compound_id": 3437592, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(7-ISOPROPOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "GYVDRITUWHYJRF-OPIJFSDVSA-N", "inchi": "InChI=1S/C23H29N5O5/c1-12(2)32-14-7-6-13-4-3-5-16(15(13)8-14)27-21-18-22(25-10-24-21)28(11-26-18)23-20(31)19(30)17(9-29)33-23/h6-8,10-12,16-17,19-20,23,29-31H,3-5,9H2,1-2H3,(H,24,25,27)/t16?,17-,19-,20-,23-/m1/s1", "smiles": "CC(C)Oc1ccc2CCCC(Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c2c1"}, {"compound_id": 3196525, "pref_name": "METHYL N-L-SERYL-L-TRYPTOPHANATE", "inchikey": "ZGPGEVLZOGOVND-AAEUAGOBSA-N", "inchi": "InChI=1/C15H19N3O4/c1-22-15(21)13(18-14(20)11(16)8-19)6-9-7-17-12-5-3-2-4-10(9)12/h2-5,7,11,13,17,19H,6,8,16H2,1H3,(H,18,20)", "smiles": "O=C(OC)C(NC(=O)C(N)CO)CC1=CNC=2C=CC=CC21"}, {"compound_id": 3258613, "pref_name": "INDAN-5-YL ACETATE", "inchikey": "RVAZTALKWVETPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-8(12)13-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3", "smiles": "CC(=O)Oc1cc2c(CCC2)cc1"}, {"compound_id": 3257336, "pref_name": "TRIBUTYLPHENOL", "inchikey": "QQGRFMIMXPWKPM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O/c1-4-7-10-15-13-14-18(19)17(12-9-6-3)16(15)11-8-5-2/h13-14,19H,4-12H2,1-3H3", "smiles": "OC1=CC=C(C(=C1CCCC)CCCC)CCCC"}, {"compound_id": 3230120, "pref_name": "1,1'-(DODECANE-1,12-DIYL)BISIMIDAZOLIDINE-2,4-DIONE", "inchikey": "BMYCTFIMDMGMEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30N4O4/c23-15-13-21(17(25)19-15)11-9-7-5-3-1-2-4-6-8-10-12-22-14-16(24)20-18(22)26/h1-14H2,(H,19,23,25)(H,20,24,26)", "smiles": "O=C1CN(CCCCCCCCCCCCN2CC(=O)NC2=O)C(=O)N1"}, {"compound_id": 3234617, "pref_name": "3-HYDROXYBENZOPHENONE", "inchikey": "SHULEACXTONYPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H", "smiles": "Oc1cccc(c1)C(=O)c1ccccc1"}, {"compound_id": 3433177, "pref_name": "O,O-DIMETHYL ALPHA-(4-CHLORO-2-NITROPHENOXYACETOXY)ETHYLPHOSPHONATE", "inchikey": "JZGNDESPZFUJDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClNO8P/c1-8(23(18,19-2)20-3)22-12(15)7-21-11-5-4-9(13)6-10(11)14(16)17/h4-6,8H,7H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1ccc(Cl)cc1[N+](=O)[O-]"}, {"compound_id": 3256695, "pref_name": "FLUMEQUINE", "inchikey": "DPSPPJIUMHPXMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)", "smiles": "CC1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O"}, {"compound_id": 3240336, "pref_name": "ETIENIC ACID", "inchikey": "YQACAXHKQZCEOI-UDCWSGSHSA-N", "inchi": "InChI=1S/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14-,15-,16-,17+,19-,20-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(O)=O"}, {"compound_id": 3435801, "pref_name": "6-(CHLOROMETHYL)-3-HYDROXY-2-{[4-(3-METHOXYPHENYL)PIPERAZIN-1-YL]METHYL}-4H-PYRAN-4-ONE", "inchikey": "CQIRFFPFQOUVGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN2O4/c1-24-14-4-2-3-13(9-14)21-7-5-20(6-8-21)12-17-18(23)16(22)10-15(11-19)25-17/h2-4,9-10,23H,5-8,11-12H2,1H3", "smiles": "COc1cccc(c1)N2CCN(CC3=C(O)C(=O)C=C(CCl)O3)CC2"}, {"compound_id": 3251708, "pref_name": "SODIUM ABIETATE", "inchikey": "ITCAUAYQCALGGV-XTICBAGASA-M", "inchi": "InChI=1/C20H30O2.Na/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;+1/p-1", "smiles": "[Na+].CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1"}, {"compound_id": 3250621, "pref_name": "3-NITROBENZYLIDENE DI(ACETATE)", "inchikey": "QJNXSPWUBMFCND-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO6/c1-7(13)17-11(18-8(2)14)9-4-3-5-10(6-9)12(15)16/h3-6,11H,1-2H3", "smiles": "CC(=O)OC(OC(=O)C)c1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3240817, "pref_name": "4'-[(2-BUTYL-4-OXO-1,3-DIAZASPIRO[4.4]NON-1-EN-3-YL)METHYL][1,1'-BIPHENYL]-2-CARBONITRILE", "inchikey": "KWEQEHOPDHARIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3", "smiles": "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1C#N"}, {"compound_id": 3438921, "pref_name": "(Z)-3-(2,5-DIMETHOXYPHENYL)-2-PHENYL-PROP-2-ENOIC ACID", "inchikey": "ATVLNLGWMLJJQC-PTNGSMBKSA-N", "inchi": "InChI=1S/C17H16O4/c1-20-14-8-9-16(21-2)13(10-14)11-15(17(18)19)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,18,19)/b15-11-", "smiles": "COc1ccc(OC)c(\\C=C(/C(=O)O)\\c2ccccc2)c1"}, {"compound_id": 3237226, "pref_name": "HYDRAZINE, CYCLOHEXYL-", "inchikey": "LHQRDAIAWDPZGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2/c7-8-6-4-2-1-3-5-6/h6,8H,1-5,7H2", "smiles": "NNC1CCCCC1"}, {"compound_id": 3224156, "pref_name": "2-BROMO-4'-FLUORO-4-(TRIFLUOROMETHYL)BENZOPHENONE", "inchikey": "PGXKLZYRXYOHHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H7BrF4O/c15-12-7-9(14(17,18)19)3-6-11(12)13(20)8-1-4-10(16)5-2-8/h1-7H", "smiles": "O=C(C1=CC=C(F)C=C1)C2=CC=C(C=C2Br)C(F)(F)F"}, {"compound_id": 3222243, "pref_name": "TOLMESOXIDE", "inchikey": "OZNTVIXYGTUPJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3S/c1-7-5-8(12-2)9(13-3)6-10(7)14(4)11/h5-6H,1-4H3", "smiles": "COc1cc(C)c(cc1OC)[S](C)=O"}, {"compound_id": 3262026, "pref_name": "ISOBUTANE", "inchikey": "NNPPMTNAJDCUHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3", "smiles": "CC(C)C"}, {"compound_id": 3236271, "pref_name": "ETHYL L-ISOLEUCINATE HYDROCHLORIDE", "inchikey": "QQGRWNMNWONMOO-JWOPXBRZSA-N", "inchi": "InChI=1/C8H17NO2.ClH/c1-4-6(3)7(9)8(10)11-5-2;/h6-7H,4-5,9H2,1-3H3;1H", "smiles": "Cl.CCOC(=O)[C@@H](N)C(C)CC"}, {"compound_id": 3438282, "pref_name": "7-METHOXYPYRIMIDO[4,5-B]QUINOLIN-2,4(1H,3H)-DIONE", "inchikey": "XKWYSCUOLYNIIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O3/c1-18-7-2-3-9-6(4-7)5-8-10(13-9)14-12(17)15-11(8)16/h2-5H,1H3,(H2,13,14,15,16,17)", "smiles": "COc1ccc2nc3NC(=O)NC(=O)c3cc2c1"}, {"compound_id": 3259073, "pref_name": "BRN 4201400", "inchikey": "GZDFOOAFMQSYOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h10H,3-8H2,1-2H3,(H,15,16)", "smiles": "Cc1nc2c([nH]1)n(CC1CCCCC1)c(=O)n(C)c2=O"}, {"compound_id": 3209105, "pref_name": "DIETHYL [[N-ETHYL-3,4-(METHYLENEDIOXY)ANILINO]METHYLENE]MALONATE", "inchikey": "YGKGQIJMMJYNSM-UHFFFAOYSA-N", "inchi": "InChI=1/C17H21NO6/c1-4-18(13-8-7-12-11-23-24-15(12)9-13)10-14(16(19)21-5-2)17(20)22-6-3/h7-10H,4-6,11H2,1-3H3", "smiles": "O=C(OCC)C(=CN(C1=CC=C2C(OOC2)=C1)CC)C(=O)OCC"}, {"compound_id": 3205824, "pref_name": "INDOL-3-YL SODIUM PHOSPHATE", "inchikey": "WCSKWBKPKXJWEG-UHFFFAOYSA-L", "inchi": "InChI=1S/C8H8NO4P.2Na/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;;/h1-5,9H,(H2,10,11,12);;/q;2*+1/p-2", "smiles": "C1=CC=C2C(=C1)C(=CN2)OP(=O)([O-])[O-].[Na+].[Na+]"}, {"compound_id": 3447172, "pref_name": "2-METHYL-4-(4PHENYLBUTYLAMINO)-6TRIFLUOROMETHYL-1,3,5-TRIAZINE", "inchikey": "VYGFDGPJRNBVIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17F3N4/c1-11-20-13(15(16,17)18)22-14(21-11)19-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,19,20,21,22)", "smiles": "Cc1nc(NCCCCc2ccccc2)nc(n1)C(F)(F)F"}, {"compound_id": 3241279, "pref_name": "DRAZOXOLON", "inchikey": "OOTHTARUZHONSW-LCYFTJDESA-N", "inchi": "InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-5-3-2-4-7(8)11/h2-5,12H,1H3/b13-9-", "smiles": "CC1=NOC(=O)C1=N/Nc1ccccc1Cl"}, {"compound_id": 3436673, "pref_name": "5-METHYL-11-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHYL)-5H-INDOLO[2,3-B]QUINOLINE", "inchikey": "IMVRSMJBVJPRNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F3N4/c1-27-9-11-29(12-10-27)20-16-13-14(22(23,24)25)7-8-18(16)28(2)21-19(20)15-5-3-4-6-17(15)26-21/h3-8,13H,9-12H2,1-2H3", "smiles": "CN1CCN(CC1)c2c3cc(ccc3n(C)c4nc5ccccc5c24)C(F)(F)F"}, {"compound_id": 3234051, "pref_name": "44-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXATETRATETRACONTYL OCTANOATE", "inchikey": "XVGCJUJOLYDAKO-UHFFFAOYSA-N", "smiles": "CCCCCCCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)=O"}, {"compound_id": 3218406, "pref_name": "2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE", "inchikey": "SXZZHGJWUBJKHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)", "smiles": "Nc1nnc(s1)c1ccc(o1)[N+](=O)[O-]"}, {"compound_id": 3447509, "pref_name": "CEDRELANOLIDE", "inchikey": "UZGWMMOVPDKSHU-CVQXYGNNSA-N", "inchi": "InChI=1S/C32H40O11/c1-8-18(35)22-24-30(5,26(41-16(2)34)17-10-12-40-14-17)11-9-19(32(24,15-33)43-27(22)37)31(6)20(36)13-21-29(3,4)25(31)23(42-21)28(38)39-7/h10,12,14-15,19,21-26H,8-9,11,13H2,1-7H3/t19-,21+,22+,23-,24-,25+,26+,30-,31+,32-/m1/s1", "smiles": "CCC(=O)[C@H]1[C@@H]2[C@@](C)(CC[C@H]([C@]3(C)[C@H]4[C@@H](O[C@@H](CC3=O)C4(C)C)C(=O)OC)[C@]2(OC1=O)C=O)[C@@H](OC(=O)C)c5cocc5"}, {"compound_id": 3253176, "pref_name": "(PHENYLMERCURIO)UREA", "inchikey": "UNQDVBLGFWIFGX-UHFFFAOYSA-M", "inchi": "InChI=1/C6H5.CH4N2O.Hg/c1-2-4-6-5-3-1;2-1(3)4;/h1-5H;(H4,2,3,4);/q;;+1/p-1/rC7H8HgN2O/c9-7(11)10-8-6-4-2-1-3-5-6/h1-5H,(H3,9,10,11)", "smiles": "NC(=O)N[Hg]c1ccccc1"}, {"compound_id": 3225733, "pref_name": "4-METHYLTHIO-2-PENTANONE", "inchikey": "PNJBGQMNUMZADU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12OS/c1-5(7)4-6(2)8-3/h6H,4H2,1-3H3", "smiles": "CC(CC(=O)C)SC"}, {"compound_id": 3226412, "pref_name": "3-BROMO-A-METHYLBENZYL ALCOHOL", "inchikey": "ULMJQMDYAOJNCC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3", "smiles": "BrC1=CC=CC(=C1)C(O)C"}, {"compound_id": 3235588, "pref_name": "ETHANOL, 2-[4-[2-[4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-YL]ETHENYL]PHENOXY]-", "inchikey": "DYNCQGWLQDAERY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl6N3O2/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)6-3-9-1-4-10(5-2-9)26-8-7-25/h1-6,25H,7-8H2/b6-3+", "smiles": "OCCOc1ccc(/C=C/c2nc(nc(n2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1"}, {"compound_id": 3204441, "pref_name": "N-(2,6-DIMETHYLPHENYL)-2-METHOXY-N-[2-(METHOXYIMINO)-1-METHYLETHYL]ACETAMIDE", "inchikey": "PVKHDHPDXOREJI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22N2O3/c1-11-7-6-8-12(2)15(11)17(14(18)10-19-4)13(3)9-16-20-5/h6-9,13H,10H2,1-5H3", "smiles": "O=C(N(C=1C(=CC=CC1C)C)C(C=NOC)C)COC"}, {"compound_id": 3229649, "pref_name": "3-(TETRACONTENYL)SUCCINIC ANHYDRIDE", "inchikey": "ZNYCPBFTOPTDTG-UHFFFAOYSA-N", "inchi": "InChI=1/C44H82O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-41-43(45)47-44(42)46/h39-40,42H,2-38,41H2,1H3", "smiles": "O=C1OC(=O)C(C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C1"}, {"compound_id": 3447992, "pref_name": "2-CHLORO-N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)ACETAMIDE", "inchikey": "GYFJIXXAMCRLGX-PDGQHHTCSA-N", "inchi": "InChI=1S/C13H10ClF3N2OS/c1-8-7-19(12(21-8)18-11(20)6-14)10-4-2-3-9(5-10)13(15,16)17/h2-5,7H,6H2,1H3/b18-12-", "smiles": "CC1=CN(\\C(=N\\C(=O)CCl)\\S1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3238775, "pref_name": "2-METHYLPENTANE-2-THIOL", "inchikey": "ISUXQQTXICTKOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14S/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3", "smiles": "CCCC(C)(C)S"}, {"compound_id": 3259290, "pref_name": "2-[[5-CARBAMOYL-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-1-[2-(4-SULPHOPHENYL)ETHYL]-3-PYRIDYL]AZO]-5-[(3-PHOSPHONOPHENYL)AZO]BENZENESULPHONIC ACID", "inchikey": "GDGMAJNOWOCSGR-UHFFFAOYSA-N", "inchi": "InChI=1/C27H25N6O12PS2/c1-15-23(25(28)34)26(35)33(12-11-16-5-8-20(9-6-16)47(40,41)42)27(36)24(15)32-31-21-10-7-18(14-22(21)48(43,44)45)30-29-17-3-2-4-19(13-17)46(37,38)39/h2-10,13-14,36H,11-12H2,1H3,(H2,28,34)(H2,37,38,39)(H,40,41,42)(H,43,44,45)", "smiles": "OP(O)(=O)c1cccc(c1)N=Nc4ccc(N=N/C3=C(O)N(CCc2ccc(cc2)S(O)(=O)=O)C(=O)/C(=C3/C)C(N)=O)c(c4)S(O)(=O)=O"}, {"compound_id": 3241873, "pref_name": "DIOCTANOIC ACID, DIESTER WITH GLYCEROL", "inchikey": "DMBAVJVECSKEPF-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36O5/c1-3-5-7-9-11-13-18(21)23-15-17(20)16-24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3", "smiles": "O=C(OCC(O)COC(=O)CCCCCCC)CCCCCCC"}, {"compound_id": 3259126, "pref_name": "ETHANONE, 1-[4-(2-METHYLPROPYL)PHENYL]-", "inchikey": "KEAGRYYGYWZVPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3", "smiles": "CC(C)Cc1ccc(cc1)C(=O)C"}, {"compound_id": 3232128, "pref_name": "[2-METHOXY-2-[(3-PHENYLALLYL)OXY]ETHYL]BENZENE", "inchikey": "DIBGDYHBYFMHED-MDWZMJQESA-N", "inchi": "InChI=1/C18H20O2/c1-19-18(15-17-11-6-3-7-12-17)20-14-8-13-16-9-4-2-5-10-16/h2-13,18H,14-15H2,1H3", "smiles": "O(C)C(OCC=CC=1C=CC=CC1)CC=2C=CC=CC2"}, {"compound_id": 2125743, "pref_name": "ALMOREXANT", "inchikey": "DKMACHNQISHMDN-RPLLCQBOSA-N", "inchi": "InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1", "smiles": "CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1"}, {"compound_id": 3229243, "pref_name": "P-[4-[[4-[[4-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZOYL]AMINO]PHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "DHTZJXQLSJCXGW-UHFFFAOYSA-N", "inchi": "InChI=1/C33H27N9O9S2/c1-19-29(32(44)41(39-19)25-11-15-27(16-12-25)52(46,47)48)37-35-23-5-3-21(4-6-23)31(43)34-22-7-9-24(10-8-22)36-38-30-20(2)40-42(33(30)45)26-13-17-28(18-14-26)53(49,50)51/h3-18,29-30H,1-2H3,(H,34,43)(H,46,47,48)(H,49,50,51)", "smiles": "O=C(NC1=CC=C(N=NC2C(=O)N(N=C2C)C3=CC=C(C=C3)S(=O)(=O)O)C=C1)C4=CC=C(N=NC5C(=O)N(N=C5C)C6=CC=C(C=C6)S(=O)(=O)O)C=C4"}, {"compound_id": 3250942, "pref_name": "(3\u0392,5\u0392,16\u0392)-3,5,14,16-TETRAHYDROXY-19-OXOCARD-20(22)-ENOLIDE (STROPHADOGENIN)", "inchikey": "LKRKDJSHACERQF-IRGUHJFESA-N", "inchi": "InChI=1S/C23H32O7/c1-20-5-3-15-16(4-7-22(28)9-14(25)2-6-21(15,22)12-24)23(20,29)10-17(26)19(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19-,20+,21-,22-,23-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=CC(=O)OC4)O)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O"}, {"compound_id": 3262348, "pref_name": "2-PROPANONE, 1-PHENOXY-", "inchikey": "QWAVNXZAQASOML-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3", "smiles": "CC(=O)COc1ccccc1"}, {"compound_id": 3259541, "pref_name": "HEXYL (4-CHLORO-2-METHYLPHENOXY)ACETATE", "inchikey": "KQABIXXIKXNUDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClO3/c1-3-4-5-6-9-18-15(17)11-19-14-8-7-13(16)10-12(14)2/h7-8,10H,3-6,9,11H2,1-2H3", "smiles": "CCCCCCOC(=O)COc1ccc(Cl)cc1C"}, {"compound_id": 3253282, "pref_name": "ENDRISONE", "inchikey": "VDNZZIYSCXESNI-ILSZZQPISA-N", "inchi": "InChI=1/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h7-8,10,12,15-17,19-20,25H,5-6,9,11H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(C)CC3C4CCC(C(=O)C)C4(C)CC(O)C32)C"}, {"compound_id": 3238351, "pref_name": "BENZOPHENONE, 4-CHLORO-3-NITRO-", "inchikey": "YBDBYPQFIMSFJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClNO3/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H", "smiles": "[O-][N+](=O)c1c(Cl)ccc(c1)C(=O)c1ccccc1"}, {"compound_id": 3428161, "pref_name": "RHAPONTIN", "inchikey": "GKAJCVFOJGXVIA-DXKBKAGUSA-N", "inchi": "InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1", "smiles": "COc1ccc(\\C=C\\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O"}, {"compound_id": 3429508, "pref_name": "[(1S)-5-{3-[4-(4-ETHOXY-1,3-THIAZOL-2-YL)-2-METHOXYPHENOXY]-PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "WMOAALINFRTEGC-SFHVURJKSA-N", "inchi": "InChI=1S/C26H29NO6S/c1-3-31-24-16-34-26(27-24)19-7-10-22(23(14-19)30-2)33-12-4-11-32-20-8-9-21-17(13-20)5-6-18(21)15-25(28)29/h7-10,13-14,16,18H,3-6,11-12,15H2,1-2H3,(H,28,29)/t18-/m0/s1", "smiles": "CCOc1csc(n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)c(OC)c2"}, {"compound_id": 3193150, "pref_name": "3,4-DIHYDROXYBENZOIC ACID", "inchikey": "YQUVCSBJEUQKSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)", "smiles": "C1=CC(=C(C=C1C(=O)O)O)O"}, {"compound_id": 3427133, "pref_name": "2-BUTYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID ", "inchikey": "FLOKGHWIQFCIJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6O2/c1-2-3-11-23-27-22-10-6-9-21(26(33)34)24(22)32(23)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)25-28-30-31-29-25/h4-10,12-15H,2-3,11,16H2,1H3,(H,33,34)(H,28,29,30,31)", "smiles": "CCCCc1nc2cccc(C(=O)O)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3255962, "pref_name": "ROTOXAMINE", "inchikey": "OJFSXZCBGQGRNV-INIZCTEOSA-N", "inchi": "InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1", "smiles": "CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1"}, {"compound_id": 3450121, "pref_name": "1-(4-(2-ETHYLBUTYL)PHENOXY)PROPAN-2-YL ISOPROPYL(METHYL)CARBAMATE", "inchikey": "XISHXFCLWJLQNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33NO3/c1-7-17(8-2)13-18-9-11-19(12-10-18)23-14-16(5)24-20(22)21(6)15(3)4/h9-12,15-17H,7-8,13-14H2,1-6H3", "smiles": "CCC(CC)Cc1ccc(OCC(C)OC(=O)N(C)C(C)C)cc1"}, {"compound_id": 3245685, "pref_name": "NITROSOMETHYLANILINE", "inchikey": "MAXCWSIJKVASQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "O=NN(c1ccccc1)C"}, {"compound_id": 3428293, "pref_name": "(3-BENZYL-4-HYDROXY-NAPHTHALEN-1-YL)-PHENYL-METHANONE ", "inchikey": "ZUFIYCWBWHBUBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18O2/c25-23(18-11-5-2-6-12-18)22-16-19(15-17-9-3-1-4-10-17)24(26)21-14-8-7-13-20(21)22/h1-14,16,26H,15H2", "smiles": "Oc1c(Cc2ccccc2)cc(C(=O)c3ccccc3)c4ccccc14"}, {"compound_id": 3454913, "pref_name": "(E)-2-(2-((4-CYANOPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "XOPWBCGBZWMBPQ-HEHNFIMWSA-N", "inchi": "InChI=1S/C18H17N3O3/c1-20-18(22)17(21-23-2)16-6-4-3-5-14(16)12-24-15-9-7-13(11-19)8-10-15/h3-10H,12H2,1-2H3,(H,20,22)/b21-17+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(cc2)C#N"}, {"compound_id": 3227455, "pref_name": "2-(UNDEC-10-ENOYLAMINO)-3-PHENYLPROPANOIC ACID", "inchikey": "RTBWWWVNZWFNBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16H2,(H,21,22)(H,23,24)", "smiles": "OC(=O)C(Cc1ccccc1)NC(=O)CCCCCCCCC=C"}, {"compound_id": 3453398, "pref_name": "(S)-ETHYL 2-CINNAMAMIDO-3-PHENYLPROPANOATE", "inchikey": "MTDQRDFWOCTQFN-JKGDOXCYSA-N", "inchi": "InChI=1S/C20H21NO3/c1-2-24-20(23)18(15-17-11-7-4-8-12-17)21-19(22)14-13-16-9-5-3-6-10-16/h3-14,18H,2,15H2,1H3,(H,21,22)/b14-13+/t18-/m0/s1", "smiles": "CCOC(=O)[C@H](Cc1ccccc1)NC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3433711, "pref_name": "3,5-DIMETHYL-BENZOIC ACID N'-TERT-BUTYL-N'-(3,5-DIMETHYL-BENZOYL)-HYDRAZIDE", "inchikey": "CBYCDXZUTFNZAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-14-8-15(2)11-18(10-14)20(25)23-24(22(5,6)7)21(26)19-12-16(3)9-17(4)13-19/h8-13H,1-7H3,(H,23,25)", "smiles": "Cc1cc(C)cc(c1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C"}, {"compound_id": 3211931, "pref_name": "SODIUM 5-{[4-CHLORO-6-(4-METHYL-2-SULFOANILINO)-1,3,5-TRIAZIN-2-YL]AMINO}-3-[2-(4,5-DIMETHYL-2-SULFOPHENYL)HYDRAZINYLIDENE]-4-OXO-3,4-DIHYDRONAPHTHALENE-2,7-DISULFONATE (2/1)", "inchikey": "LWZDHUFESVTWHS-ULDVOPSXSA-N", "inchi": "InChI=1S/C28H24ClN7O13S4/c1-12-4-5-17(20(6-12)51(41,42)43)30-27-32-26(29)33-28(34-27)31-19-11-16(50(38,39)40)9-15-10-22(53(47,48)49)24(25(37)23(15)19)36-35-18-7-13(2)14(3)8-21(18)52(44,45)46/h4-11,37H,1-3H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,30,31,32,33,34)/b36-35+", "smiles": "Cc1ccc(Nc2nc(Cl)nc(Nc3cc(cc4cc(c(N=Nc5cc(C)c(C)cc5S(O)(=O)=O)c(O)c34)S(O)(=O)=O)S(O)(=O)=O)n2)c(c1)S(O)(=O)=O"}, {"compound_id": 3455674, "pref_name": "N1-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)-2-(METHOXYIMINO)-N3-METHYLMALONAMIDE", "inchikey": "XWITVBGLMLILGN-VGOFMYFVSA-N", "inchi": "InChI=1S/C10H16N4O4/c1-10(2)5-6(13-18-10)12-9(16)7(14-17-4)8(15)11-3/h5H2,1-4H3,(H,11,15)(H,12,13,16)/b14-7+", "smiles": "CNC(=O)\\C(=N/OC)\\C(=O)NC1=NOC(C)(C)C1"}, {"compound_id": 3198890, "pref_name": "2,3',4,4',6-PENTABROMODIPHENYL ETHER (BDE 119)", "inchikey": "KXEOYBYEJCRPGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5O/c13-6-3-10(16)12(11(17)4-6)18-7-1-2-8(14)9(15)5-7/h1-5H", "smiles": "BrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2)C(Br)=C1"}, {"compound_id": 3214589, "pref_name": "CITRONELLYL DECANOATE", "inchikey": "XQIVXZXBZSEVKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h13,19H,5-12,14-17H2,1-4H3", "smiles": "CCCCCCCCCC(=O)OCCC(C)CCC=C(C)C"}, {"compound_id": 2323673, "pref_name": "VADIMEZAN", "inchikey": "XGOYIMQSIKSOBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)", "smiles": "Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C"}, {"compound_id": 3444629, "pref_name": "9,9'-(1,3-PHENYLENE)BIS(10-(2-METHOXYPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8(2H,5H,9H,10H)-DIONE)", "inchikey": "BSCJLLOSUVJYFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H44N2O6/c1-53-39-24-5-3-14-29(39)47-31-16-8-20-35(49)43(31)41(44-32(47)17-9-21-36(44)50)27-12-7-13-28(26-27)42-45-33(18-10-22-37(45)51)48(30-15-4-6-25-40(30)54-2)34-19-11-23-38(52)46(34)42/h3-7,12-15,24-26,41-42H,8-11,16-23H2,1-2H3", "smiles": "COc1ccccc1N2C3=C(C(C4=C2CCCC4=O)c5cccc(c5)C6C7=C(CCCC7=O)N(C8=C6C(=O)CCC8)c9ccccc9OC)C(=O)CCC3"}, {"compound_id": 3260985, "pref_name": "9,10-ANTHRACENEDIONE, 2-AMINO-1-CHLORO-", "inchikey": "PLGPRGMWHYWEFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClNO2/c15-12-10(16)6-5-9-11(12)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,16H2", "smiles": "Nc1ccc2C(=O)c3c(cccc3)C(=O)c2c1Cl"}, {"compound_id": 2124758, "pref_name": "NEPAFENAC", "inchikey": "QEFAQIPZVLVERP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)", "smiles": "NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N"}, {"compound_id": 3261815, "pref_name": "1,2-ETHANEDIAMINE, N-[2-(1-PIPERIDINYL)ETHYL]-", "inchikey": "QOAHNQKCWITUJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N3/c10-4-5-11-6-9-12-7-2-1-3-8-12/h11H,1-10H2", "smiles": "NCCNCCN1CCCCC1"}, {"compound_id": 3222647, "pref_name": "GELSEVIRINE", "inchikey": "SSSCMFCWHWCCEH-MTYPYGCKSA-N", "smiles": "CN1C[C@]2([C@@H]3C[C@@H]4[C@]5([C@H]2[C@H]1[C@H]3CO4)C6=CC=CC=C6N(C5=O)OC)C=C"}, {"compound_id": 3248117, "pref_name": "2,2'-AZOBIS(2-AMIDINOPROPANE) DIHYDROCHLORIDE", "inchikey": "LXEKPEMOWBOYRF-UHFFFAOYSA-N", "smiles": "Cl.Cl.CC(C)(N=NC(C)(C)C(N)=N)C(N)=N"}, {"compound_id": 3458251, "pref_name": "1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-TERT-BUTYL-PHENYL ESTER", "inchikey": "IEHRRVFHVFYKFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N3O2/c1-25(2,3)19-9-11-21(12-10-19)30-24(29)22-17-28(20-7-5-4-6-8-20)27-23(22)18-13-15-26-16-14-18/h4-17H,1-3H3", "smiles": "CC(C)(C)c1ccc(OC(=O)c2cn(nc2c3ccncc3)c4ccccc4)cc1"}, {"compound_id": 2127076, "pref_name": "JI-101", "inchikey": "ZXBFYBLSJMEBEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)", "smiles": "COc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1"}, {"compound_id": 3436476, "pref_name": "2-(2-CHLORO-5-NITROPHENYL)-3-[4-(4-OXO-2-PHENYLQUINAZOLIN-3(4H)-YL)BENZOYL]-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "FUKHDOAGYMHESG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H16ClN5O4S2/c30-23-15-14-20(35(38)39)16-22(23)28-34(32-29(40)41-28)26(36)18-10-12-19(13-11-18)33-25(17-6-2-1-3-7-17)31-24-9-5-4-8-21(24)27(33)37/h1-16H", "smiles": "[O-][N+](=O)c1ccc(Cl)c(c1)c2sc([S-])n[n+]2C(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccccc6"}, {"compound_id": 3196954, "pref_name": "4-[(2-CHLORO-4-NITROPHENYL)AZO]-2,4-DIHYDRO-5-METHYL-2-(TETRAHYDRO-3-THIENYL)-3H-PYRAZOL-3-ONE S,S-DIOXIDE", "inchikey": "FNRBXWCMRXIJBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN5O5S/c1-8-13(14(21)19(18-8)10-4-5-26(24,25)7-10)17-16-12-3-2-9(20(22)23)6-11(12)15/h2-3,6,10,13H,4-5,7H2,1H3", "smiles": "CC1=NN(C2CC[S](=O)(=O)C2)C(=O)C1N=Nc3ccc(cc3Cl)[N+]([O-])=O"}, {"compound_id": 2124373, "pref_name": "ISOETHARINE MESYLATE", "inchikey": "SOYAGMVKMXZVNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO3.CH4O3S/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;1-5(2,3)4/h5-8,10,13-17H,4H2,1-3H3;1H3,(H,2,3,4)", "smiles": "CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O"}, {"compound_id": 3455316, "pref_name": "N-ALLYL-2-CHLORO-N-(1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "JSWDBEHTLPPXTF-YIXHJXPBSA-N", "inchi": "InChI=1S/C14H16ClNO/c1-3-10-16(14(17)11-15)13(4-2)12-8-6-5-7-9-12/h3-9H,1,10-11H2,2H3/b13-4+", "smiles": "C\\C=C(\\N(CC=C)C(=O)CCl)/c1ccccc1"}, {"compound_id": 3257572, "pref_name": "N1,N1-DIMETHYLPROPANE-1,2-DIAMINE", "inchikey": "RRQHLOZQFPWDCA-UHFFFAOYSA-N", "inchi": "InChI=1/C5H14N2/c1-5(6)4-7(2)3/h5H,4,6H2,1-3H3", "smiles": "NC(C)CN(C)C"}, {"compound_id": 3433109, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-(2-(TRIFLUOROMETHYL)PHENYL)ETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "QGSHEDIBOJEVMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26F4N4O2S/c1-15-12-13-18(14-21(15)27)34(25(36)23-16(2)32-33-37-23)22(24(35)31-17-8-4-3-5-9-17)19-10-6-7-11-20(19)26(28,29)30/h6-7,10-14,17,22H,3-5,8-9H2,1-2H3,(H,31,35)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccccc3C(F)(F)F)C(=O)c4snnc4C"}, {"compound_id": 3427847, "pref_name": "1,1,1-TRIFLUORO-OCTAN-2-ONE ", "inchikey": "DPXNESFWZZBKJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13F3O/c1-2-3-4-5-6-7(12)8(9,10)11/h2-6H2,1H3", "smiles": "CCCCCCC(=O)C(F)(F)F"}, {"compound_id": 3234938, "pref_name": "BENZYL OCTYL ETHER", "inchikey": "NXZJVIKVJAKQOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-2-3-4-5-6-10-13-16-14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3", "smiles": "CCCCCCCCOCC1=CC=CC=C1;CCCCCCCCOCc1ccccc1"}, {"compound_id": 3442328, "pref_name": "6,6-DIMETHYL-3-OXABICYCLO[3.1.0]HEXAN-2-ONE", "inchikey": "CTLLMXVSHAUPFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-7(2)4-3-9-6(8)5(4)7/h4-5H,3H2,1-2H3", "smiles": "CC1(C)C2COC(=O)C12"}, {"compound_id": 3229469, "pref_name": "CYCLOHEXENE, 1,2-DIMETHYL-", "inchikey": "TXNWMICHNKMOBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14/c1-7-5-3-4-6-8(7)2/h3-6H2,1-2H3", "smiles": "CC1=C(C)CCCC1"}, {"compound_id": 3451531, "pref_name": "1-[(4,7,7-TRIMETHYL-3-OXOBICYCLO[2.2.1]HEPTAN-2-YL)METHYL]INDOLINE-2,3-DIONE", "inchikey": "BPZRQUZHNFGACL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO3/c1-17(2)18(3)8-9-19(17,10-14(18)21)11-20-13-7-5-4-6-12(13)15(22)16(20)23/h4-7H,8-11H2,1-3H3", "smiles": "CC1(C)C2(CN3C(=O)C(=O)c4ccccc34)CCC1(C)C(=O)C2"}, {"compound_id": 3441132, "pref_name": "N-(TERT-BUTOXYCARBONYL(4-CHLOROPHENYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "FBHHRWMWKZNFEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClF2N2O4/c1-19(2,3)28-18(27)24(12-9-7-11(20)8-10-12)17(26)23-16(25)15-13(21)5-4-6-14(15)22/h4-10H,1-3H3,(H,23,25,26)", "smiles": "CC(C)(C)OC(=O)N(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(Cl)cc2"}, {"compound_id": 3435953, "pref_name": "RAC-3-(2,5-DIETHOXYPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-PHENYL-6-((PHENYLTHIO)METHYL)PYRAN-2-ONE", "inchikey": "YTTYAAGWMUDQCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28O5S2/c1-3-31-21-15-16-24(32-4-2)25(17-21)35-26-23(29)18-28(33-27(26)30,20-11-7-5-8-12-20)19-34-22-13-9-6-10-14-22/h5-17,29H,3-4,18-19H2,1-2H3", "smiles": "CCOc1ccc(OCC)c(SC2=C(O)CC(CSc3ccccc3)(OC2=O)c4ccccc4)c1"}, {"compound_id": 3242205, "pref_name": "3,5,7,9,9-PENTACHLORO-2,2,3,4,4,5,6,6,7,8,8,9-DODECAFLUORONONANOIC ACID", "inchikey": "JWSKHORSAVUYNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9HCl5F12O2/c10-3(17,2(15,16)1(27)28)6(20,21)4(11,18)7(22,23)5(12,19)8(24,25)9(13,14)26/h(H,27,28)", "smiles": "OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)Cl"}, {"compound_id": 3460353, "pref_name": "3-AMINO-2,5-DIMETHYL-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "UJQFYTNCBOHLFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4O2S/c1-3-5-8(16-6(3)7(10)14)12-4(2)13(11)9(5)15/h11H2,1-2H3,(H2,10,14)", "smiles": "CC1=Nc2sc(C(=O)N)c(C)c2C(=O)N1N"}, {"compound_id": 3451758, "pref_name": "ETHYL 2-(3-CINNAMAMIDO-2-OXO-4-STYRYLAZETIDIN-1-YL)-3-PHENYLPROPANOATE", "inchikey": "XUNNQLWJUYZCBM-FRCMOREXSA-N", "inchi": "InChI=1S/C31H30N2O4/c1-2-37-31(36)27(22-25-16-10-5-11-17-25)33-26(20-18-23-12-6-3-7-13-23)29(30(33)35)32-28(34)21-19-24-14-8-4-9-15-24/h3-21,26-27,29H,2,22H2,1H3,(H,32,34)/b20-18+,21-19+", "smiles": "CCOC(=O)C(Cc1ccccc1)N2C(\\C=C\\c3ccccc3)C(NC(=O)\\C=C\\c4ccccc4)C2=O"}, {"compound_id": 3241671, "pref_name": "1,3-DIMETHYLBUTYLAMINE", "inchikey": "UNBMPKNTYKDYCG-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3/t6-/m0/s1", "smiles": "CC(C)CC(C)N"}, {"compound_id": 3209834, "pref_name": "2,4-DB-BUTYL", "inchikey": "IXXKVXJYFVAQBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18Cl2O3/c1-2-3-8-19-14(17)5-4-9-18-13-7-6-11(15)10-12(13)16/h6-7,10H,2-5,8-9H2,1H3", "smiles": "CCCCOC(=O)CCCOc1ccc(Cl)cc1Cl"}, {"compound_id": 3253046, "pref_name": "2-HEPTYLPYRIDINE", "inchikey": "DYCPESWJKDONHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h7-8,10-11H,2-6,9H2,1H3", "smiles": "CCCCCCCc1ncccc1"}, {"compound_id": 3436573, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(4-PHENOXYPHENYL)UREA", "inchikey": "QIOGENTZQIZTLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O2S/c24-19(23-20-22-17-8-4-5-9-18(17)26-20)21-14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/h1-13H,(H2,21,22,23,24)", "smiles": "O=C(Nc1ccc(Oc2ccccc2)cc1)Nc3nc4ccccc4s3"}, {"compound_id": 3253438, "pref_name": "6A,9-DIFLUORO-11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "ABUISBDTYAZRHY-RBKZJGKHSA-N", "inchi": "InChI=1/C21H26F2O5/c1-18-5-3-11(25)7-14(18)15(22)8-13-12-4-6-20(28,17(27)10-24)19(12,2)9-16(26)21(13,18)23/h3,5,7,12-13,15-16,24,26,28H,4,6,8-10H2,1-2H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C32F)C"}, {"compound_id": 3448418, "pref_name": "2-(BENZYLAMINO)-2-OXOETHYL N-DIPHENYLPHOSPHORYL-P,P-DIPHENYLPHOSPHINIMIDOTHIOATE", "inchikey": "CDMHLWXXWCLLMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H30N2O2P2S/c36-33(34-26-28-16-6-1-7-17-28)27-40-39(31-22-12-4-13-23-31,32-24-14-5-15-25-32)35-38(37,29-18-8-2-9-19-29)30-20-10-3-11-21-30/h1-25H,26-27H2,(H,34,36)", "smiles": "O=C(CSP(=NP(=O)(c1ccccc1)c2ccccc2)(c3ccccc3)c4ccccc4)NCc5ccccc5"}, {"compound_id": 3432778, "pref_name": "AMINOETHOXYVINYLGLYCINE", "inchikey": "USGUVNUTPWXWBA-HNQUOIGGSA-N", "inchi": "InChI=1S/C6H12N2O3/c7-2-4-11-3-1-5(8)6(9)10/h1,3,5H,2,4,7-8H2,(H,9,10)/b3-1+", "smiles": "NCCO\\C=C\\C(N)C(=O)O"}, {"compound_id": 3459710, "pref_name": "N'-(4-(DIMETHYLAMINO)BENZYLIDENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "PDCAGVPPXFVBHV-MZJWZYIUSA-N", "inchi": "InChI=1S/C22H20F3N5O/c1-30(2)18-10-8-15(9-11-18)14-27-29-21(31)19-7-4-12-26-20(19)28-17-6-3-5-16(13-17)22(23,24)25/h3-14H,1-2H3,(H,26,28)(H,29,31)/b27-14+", "smiles": "CN(C)c1ccc(\\C=N\\NC(=O)c2cccnc2Nc3cccc(c3)C(F)(F)F)cc1"}, {"compound_id": 3234882, "pref_name": "3,3-BIS[(DIMETHYLVINYLSILYL)OXY]-1,1,5,5-TETRAMETHYL-1,5-DIVINYLTRISILOXANE", "inchikey": "JMTMWSZLPHDWBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H36O4Si5/c1-13-21(5,6)17-25(18-22(7,8)14-2,19-23(9,10)15-3)20-24(11,12)16-4/h13-16H,1-4H2,5-12H3", "smiles": "O([Si](O[Si](C=C)(C)C)(O[Si](C=C)(C)C)O[Si](C=C)(C)C)[Si](C=C)(C)C"}, {"compound_id": 3441629, "pref_name": "N-(4-(4-CHLOROPHENYL)THIAZOL-2-YL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "GRWDGARDSFRARY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN4OS2/c1-7-11(21-18-17-7)12(19)16-13-15-10(6-20-13)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,16,19)", "smiles": "Cc1nnsc1C(=O)Nc2nc(cs2)c3ccc(Cl)cc3"}, {"compound_id": 3448369, "pref_name": "N-BUTYL-4-(4-(3-(4-FLUOROPHENYL)-5-METHYLISOXAZOL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-CARBOXAMIDE", "inchikey": "OTBGYTYLVCQJBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27FN4O2S/c1-3-4-11-25-23(29)28-12-9-17(10-13-28)22-26-19(14-31-22)20-15(2)30-27-21(20)16-5-7-18(24)8-6-16/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,25,29)", "smiles": "CCCCNC(=O)N1CCC(CC1)c2nc(cs2)c3c(C)onc3c4ccc(F)cc4"}, {"compound_id": 3200337, "pref_name": "2-(N-ETHYL-P-TOLUIDINO)ETHANOL", "inchikey": "WULPPMCTKHSRAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-3-12(8-9-13)11-6-4-10(2)5-7-11/h4-7,13H,3,8-9H2,1-2H3", "smiles": "CCN(CCO)c1ccc(C)cc1"}, {"compound_id": 3208607, "pref_name": "TETRASODIUM 2,2'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS[AZO(2-AMINO-5-HYDROXY-7-SULPHONATO-6,1-NAPHTHYLENE)AZO]]BIS[5-NITROBENZOATE]", "inchikey": "SHFSTHHKKUCFLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H34N12O18S2/c1-77-37-15-21(3-11-35(37)53-57-43-39(79(71,72)73)19-27-25(45(43)61)7-9-31(49)41(27)55-51-33-13-5-23(59(67)68)17-29(33)47(63)64)22-4-12-36(38(16-22)78-2)54-58-44-40(80(74,75)76)20-28-26(46(44)62)8-10-32(50)42(28)56-52-34-14-6-24(60(69)70)18-30(34)48(65)66/h3-20,61-62H,49-50H2,1-2H3,(H,63,64)(H,65,66)(H,71,72,73)(H,74,75,76)", "smiles": "[Na+].[Na+].[Na+].[Na+].COc1cc(ccc1N=Nc2c(O)c3ccc(N)c(N=Nc4ccc(cc4C([O-])=O)[N+]([O-])=O)c3cc2[S]([O-])(=O)=O)c5ccc(N=Nc6c(O)c7ccc(N)c(N=Nc8ccc(cc8C([O-])=O)[N+]([O-])=O)c7cc6[S]([O-])(=O)=O)c(OC)c5"}, {"compound_id": 3458961, "pref_name": "4-[3-(4-BROMO-PHENYL)-2-(4-BROMO-PHENYLIMINO)-4-OXO-THIAZOLIDIN-5-YLIDENEMETHYL]-BENZOIC ACID", "inchikey": "MCVFXWMDHUVAMM-VOYPSTMSSA-N", "inchi": "InChI=1S/C23H14Br2N2O3S/c24-16-5-9-18(10-6-16)26-23-27(19-11-7-17(25)8-12-19)21(28)20(31-23)13-14-1-3-15(4-2-14)22(29)30/h1-13H,(H,29,30)/b20-13+,26-23-", "smiles": "OC(=O)c1ccc(\\C=C/2\\S\\C(=N/c3ccc(Br)cc3)\\N(C2=O)c4ccc(Br)cc4)cc1"}, {"compound_id": 3259797, "pref_name": "3-(3,5-DICHLOROPHENYL)-1,1-DIMETHYL UREA", "inchikey": "NAOCHJCREOAPOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-8-4-6(10)3-7(11)5-8/h3-5H,1-2H3,(H,12,14)", "smiles": "CN(C)C(=O)NC1=CC(=CC(=C1)Cl)Cl"}, {"compound_id": 3243738, "pref_name": "ALPHA-ISOMETHYLIONONE", "inchikey": "JRJBVWJSTHECJK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3", "smiles": "CC1=CCCC(C)(C)C1C=C(C)C(C)=O"}, {"compound_id": 3238702, "pref_name": "DINONYLNAPHTHALENEDISULPHONIC ACID", "inchikey": "SGVGYKFWOFPROF-UHFFFAOYSA-N", "inchi": "InChI=1/C28H44O6S2/c1-3-5-7-9-11-13-15-19-23-24-20-17-18-22-26(24)28(36(32,33)34)27(35(29,30)31)25(23)21-16-14-12-10-8-6-4-2/h17-18,20,22H,3-16,19,21H2,1-2H3,(H,29,30,31)(H,32,33,34)", "smiles": "O=S(=O)(O)C1=C2C=CC=CC2=C(C(=C1S(=O)(=O)O)CCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3255043, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-(2-METHYLPHENYL)-4-[(2-NITROPHENYL)AZO]-", "inchikey": "FEPNIDWCPNLQJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N4O4/c1-15-8-2-5-11-19(15)25-24(30)18-14-16-9-3-4-10-17(16)22(23(18)29)27-26-20-12-6-7-13-21(20)28(31)32/h2-14,26H,1H3,(H,25,30)/b27-22-", "smiles": "Cc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2ccccc2[N+](=O)[O-])/C1=O"}, {"compound_id": 2321976, "pref_name": "METHYSERGIDE", "inchikey": "KPJZHOPZRAFDTN-NQUBZZJWSA-N", "inchi": "InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1", "smiles": "CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1"}, {"compound_id": 3427498, "pref_name": "BORRELIDIN", "inchikey": "OJCKRNPLOZHAOU-UGKRXNSESA-N", "inchi": "InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1", "smiles": "C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@@H](C\\C=C\\C=C(\\C#N)/[C@H](O)[C@@H](C)C1)[C@@H]2CCC[C@H]2C(=O)O"}, {"compound_id": 3203852, "pref_name": "CYHEXATIN", "inchikey": "WCMMILVIRZAPLE-UHFFFAOYSA-M", "inchi": "InChI=1/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;/q;;;;+1/p-1/rC18H34OSn/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-19H,1-15H2", "smiles": "O[Sn](C1CCCCC1)(C2CCCCC2)C3CCCCC3"}, {"compound_id": 3196530, "pref_name": "2,2,4,4-TETRACHLORO-3-BUTENAL", "inchikey": "FGVHWPSXFYOXKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Cl4O/c5-3(6)1-4(7,8)2-9/h1-2H", "smiles": "ClC(=CC(Cl)(Cl)C=O)Cl"}, {"compound_id": 3442949, "pref_name": "ETHYL 3-(1-BUTYL-3-(2-CHLOROPHENYL)THIOUREIDO)-3-((3AS,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "GNESTJVSFQYGOA-ANAOYSKESA-N", "inchi": "InChI=1S/C24H35ClN2O6S/c1-6-8-13-27(23(34)26-16-12-10-9-11-15(16)25)17(14-18(28)30-7-2)19-20(29-5)21-22(31-19)33-24(3,4)32-21/h9-12,17,19-22H,6-8,13-14H2,1-5H3,(H,26,34)/t17?,19?,20-,21+,22+/m1/s1", "smiles": "CCCCN(C(CC(=O)OCC)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)C(=S)Nc3ccccc3Cl"}, {"compound_id": 3446181, "pref_name": "5-[5-(4-CHLOROPHENYL)ISOXAZOL-3-YL]-N-PHENYL-1,3,4-THIADIAZOL-2-AMINE", "inchikey": "WNSRHTHEQQNZFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClN4OS/c18-12-8-6-11(7-9-12)15-10-14(22-23-15)16-20-21-17(24-16)19-13-4-2-1-3-5-13/h1-10H,(H,19,21)", "smiles": "Clc1ccc(cc1)c2onc(c2)c3nnc(Nc4ccccc4)s3"}, {"compound_id": 3215998, "pref_name": "3-({2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHOXY}METHYL)HEPTANOIC ACID", "inchikey": "JHOXVFIHEZNGJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O6/c1-2-3-4-13(11-14(16)17)12-20-10-9-19-8-7-18-6-5-15/h13,15H,2-12H2,1H3,(H,16,17)", "smiles": "OCCOCCOCCOCC(CC(=O)O)CCCC"}, {"compound_id": 3196807, "pref_name": "CARBOXIN", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)", "smiles": "CC1=C(SCCO1)C(=O)Nc1ccccc1"}, {"compound_id": 3261675, "pref_name": "A-230 NERVE AGENT", "inchikey": "OUJDIWHRYQBZSR-VQHVLOKHSA-N", "inchi": "InChI=1/C7H16FN2OP/c1-5-10(6-2)7(3)9-12(4,8)11/h5-6H2,1-4H3/b9-7+", "smiles": "CCN(CC)C(C)=NP(C)(F)=O"}, {"compound_id": 2321927, "pref_name": "PICOSULFURIC ACID", "inchikey": "UJIDKYTZIQTXPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)", "smiles": "O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1"}, {"compound_id": 2124054, "pref_name": "FOSAPREPITANT DIMEGLUMINE", "inchikey": "VRQHBYGYXDWZDL-OOZCZQCLSA-N", "inchi": "InChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1", "smiles": "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1"}, {"compound_id": 3239432, "pref_name": "4-(OCTADECENYLAMINO)-4-OXO-2-BUTENOIC ACID", "inchikey": "XIYWXKBSZXPHIL-UHFFFAOYSA-N", "inchi": "InChI=1/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26/h17-20H,2-16H2,1H3,(H,23,24)(H,25,26)", "smiles": "O=C(O)C=CC(=O)NC=CCCCCCCCCCCCCCCCC"}, {"compound_id": 3231844, "pref_name": "2-(2-METHOXYETHOXY)ETHYL ACRYLATE", "inchikey": "HZMXJTJBSWOCQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-3-8(9)12-7-6-11-5-4-10-2/h3H,1,4-7H2,2H3", "smiles": "COCCOCCOC(=O)C=C"}, {"compound_id": 3450801, "pref_name": "2-(2-ISOPROPYL-4-METHYL-PHENOXY)-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "ZRVRAGSXSKLXCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19O3PS/c1-12(2)15-10-13(3)8-9-17(15)20-21(22)18-11-14-6-4-5-7-16(14)19-21/h4-10,12H,11H2,1-3H3", "smiles": "CC(C)c1cc(C)ccc1OP2(=S)OCc3ccccc3O2"}, {"compound_id": 2124235, "pref_name": "IBRUTINIB", "inchikey": "XYFPWWZEPKGCCK-GOSISDBHSA-N", "inchi": "InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1", "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1"}, {"compound_id": 3220040, "pref_name": "C10-ALKYL 3 ETHYL SULFATE", "inchikey": "KUPWKEUDAXXONU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O7S/c1-2-3-4-5-6-7-8-9-10-20-11-12-21-13-14-22-15-16-23-24(17,18)19/h2-16H2,1H3,(H,17,18,19)", "smiles": "CCCCCCCCCCOCCOCCOCCOS(=O)(=O)O"}, {"compound_id": 3260211, "pref_name": "1-NAPHTHOHYDRAZIDE", "inchikey": "VMFUMDXVTKTZQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O/c12-13-11(14)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,12H2,(H,13,14)", "smiles": "NNC(=O)c1cccc2c1cccc2"}, {"compound_id": 3448625, "pref_name": "EPILUBIMIN", "inchikey": "CEVNHRPKRNTGKO-MRLBHPIUSA-N", "inchi": "InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13+,14+,15+/m1/s1", "smiles": "C[C@@H]1C[C@H](O)C[C@@H](C=O)[C@]12CC[C@H](C2)C(=C)C"}, {"compound_id": 3439661, "pref_name": "N'-(1-(4-CHLOROPHENYL)ETHYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "ICVZBBSFUACTGV-GZTJUZNOSA-N", "inchi": "InChI=1S/C15H17ClN4O2/c1-10-3-8-15(22)20(19-10)9-14(21)18-17-11(2)12-4-6-13(16)7-5-12/h4-7H,3,8-9H2,1-2H3,(H,18,21)/b17-11+", "smiles": "C\\C(=N/NC(=O)CN1N=C(C)CCC1=O)\\c2ccc(Cl)cc2"}, {"compound_id": 3428499, "pref_name": "(7-AMINO-1H-INDOL-2-YL)-(4-METHYL-PIPERAZIN-1-YL)-METHANONE ", "inchikey": "UYGLDYWRZSKBRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O/c1-17-5-7-18(8-6-17)14(19)12-9-10-3-2-4-11(15)13(10)16-12/h2-4,9,16H,5-8,15H2,1H3", "smiles": "CN1CCN(CC1)C(=O)c2cc3cccc(N)c3[nH]2"}, {"compound_id": 3213000, "pref_name": "METHYL 3-(DIMETHOXYPHOSPHINOYL)PROPIONATE", "inchikey": "DUCGXDQPWFCMNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13O5P/c1-9-6(7)4-5-12(8,10-2)11-3/h4-5H2,1-3H3", "smiles": "COC(=O)CCP(=O)(OC)OC"}, {"compound_id": 3444844, "pref_name": "4-(4-(HEXYLOXY)PHENYL)-3-BUTYL-4H-1,2,4-TRIAZOLE", "inchikey": "GAFMRXIPIBKYCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27N3O/c1-3-5-7-8-14-22-17-12-10-16(11-13-17)21-15-19-20-18(21)9-6-4-2/h10-13,15H,3-9,14H2,1-2H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2CCCC"}, {"compound_id": 3231602, "pref_name": "3-ETHYLHEPTAN-3-OL", "inchikey": "XKRZDNKKANUBPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-4-7-8-9(10,5-2)6-3/h10H,4-8H2,1-3H3", "smiles": "CCCCC(O)(CC)CC"}, {"compound_id": 3218247, "pref_name": "N,N''-HEXANE-1,6-DIYLBIS(N'-HEXYLUREA)", "inchikey": "RIQWMBYGUHQQOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42N4O2/c1-3-5-7-11-15-21-19(25)23-17-13-9-10-14-18-24-20(26)22-16-12-8-6-4-2/h3-18H2,1-2H3,(H2,21,23,25)(H2,22,24,26)", "smiles": "CCCCCCNC(=O)NCCCCCCNC(=O)NCCCCCC"}, {"compound_id": 3251120, "pref_name": "CYCLOOCTANONE", "inchikey": "IIRFCWANHMSDCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2", "smiles": "O=C1CCCCCCC1"}, {"compound_id": 3437869, "pref_name": "6-(OCTYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "XSZPNEDIVLIRBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O/c1-2-3-4-5-6-7-11-22-16-10-8-9-15-14(16)12-18-17-19-13-20-21(15)17/h8-10,12-13H,2-7,11H2,1H3", "smiles": "CCCCCCCCOc1cccc2c1cnc3ncnn23"}, {"compound_id": 3251978, "pref_name": "1-(2-FLUOROPHENYL)-N-METHYLPROPAN-2-AMINE", "inchikey": "XNWIKJYFOIDUGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14FN/c1-8(12-2)7-9-5-3-4-6-10(9)11/h3-6,8,12H,7H2,1-2H3", "smiles": "CC(CC1=CC=CC=C1F)NC"}, {"compound_id": 3447895, "pref_name": "METHYL ISOCEDRELONATE", "inchikey": "BPNJCMIQYWOEEK-XQHGQALKSA-N", "inchi": "InChI=1S/C26H32O6/c1-22(2)18(27)6-8-23(3)17-11-16-15(14-7-9-31-12-14)10-19-25(16,32-19)13-24(17,4)26(29,20(22)23)21(28)30-5/h6-9,12,15-17,19-20,29H,10-11,13H2,1-5H3/t15-,16?,17+,19+,20?,23+,24-,25-,26?/m0/s1", "smiles": "COC(=O)C1(O)C2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC4[C@@H](C[C@H]5O[C@@]45C[C@]13C)c6cocc6"}, {"compound_id": 3444644, "pref_name": "2-(PHENYLAMINO)CYCLOHEXYL ACETATE", "inchikey": "VPIZNHATCOSMLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO2/c1-11(16)17-14-10-6-5-9-13(14)15-12-7-3-2-4-8-12/h2-4,7-8,13-15H,5-6,9-10H2,1H3", "smiles": "CC(=O)OC1CCCCC1Nc2ccccc2"}, {"compound_id": 3436770, "pref_name": "1-BENZYL-4-(4-METHOXYPHENYL)-2-OXO-6-(THIOPHEN-2-YL)-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "FJVUNNFJBKSALR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N2O2S/c1-28-19-11-9-18(10-12-19)20-14-22(23-8-5-13-29-23)26(24(27)21(20)15-25)16-17-6-3-2-4-7-17/h2-14H,16H2,1H3", "smiles": "COc1ccc(cc1)C2=C(C#N)C(=O)N(Cc3ccccc3)C(=C2)c4cccs4"}, {"compound_id": 3254275, "pref_name": "6-METHYL-5-NITROQUINOLINE", "inchikey": "CENBTULRDDPOGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O2/c1-7-4-5-9-8(3-2-6-11-9)10(7)12(13)14/h2-6H,1H3", "smiles": "Cc1c(c2c(cc1)nccc2)[N+](=O)[O-]"}, {"compound_id": 3216598, "pref_name": "O-PHENOXYBENZALDEHYDE", "inchikey": "IMPIIVKYTNMBCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-10H", "smiles": "O=Cc1ccccc1Oc1ccccc1"}, {"compound_id": 3243902, "pref_name": "5-(2,5-DIOXO-1-PYRROLIDINYL) HYDROGEN N-(15-CARBOXY-1-OXOPENTADECYL)-L-GLUTAMATE", "inchikey": "VIODGMQNVVFBFM-IBGZPJMESA-N", "inchi": "InChI=1S/C25H40N2O9/c28-20(13-11-9-7-5-3-1-2-4-6-8-10-12-14-23(31)32)26-19(25(34)35)15-18-24(33)36-27-21(29)16-17-22(27)30/h19H,1-18H2,(H,26,28)(H,31,32)(H,34,35)/t19-/m0/s1", "smiles": "OC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(O)=O"}, {"compound_id": 3229902, "pref_name": "N-(HEXAHYDRO-2,4-DIOXO-5-PYRIMIDINYL)FORMAMIDE", "inchikey": "MDYKHCIVCWSONE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7N3O3/c9-2-7-3-1-6-5(11)8-4(3)10/h2-3H,1H2,(H,7,9)(H2,6,8,10,11)", "smiles": "O=CNC1C(=O)NC(=O)NC1"}, {"compound_id": 2322315, "pref_name": "AZD7325", "inchikey": "KYDURMHFWXCKMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25)", "smiles": "CCCNC(=O)c1nnc2c(-c3c(F)cccc3OC)cccc2c1N"}, {"compound_id": 3457446, "pref_name": "1-(2-CHLOROPHENYL)-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "TXXBUDZGCMWJJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14ClN7O2S/c23-16-5-1-2-6-18(16)28-21(31)27-14-7-8-17-15(10-14)20(26-12-25-17)33-22-30-29-19(32-22)13-4-3-9-24-11-13/h1-12H,(H2,27,28,31)", "smiles": "Clc1ccccc1NC(=O)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2"}, {"compound_id": 3206882, "pref_name": "1,3-DIMETHYLADAMANTANE", "inchikey": "CWNOIUTVJRWADX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3/t9-,10+,11-,12+", "smiles": "CC12CC3CC(C1)CC(C)(C3)C2"}, {"compound_id": 3228374, "pref_name": "2-(4-MORPHOLINYL)BENZOTHIAZOLE", "inchikey": "VVUVJGRVEYHIHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2", "smiles": "C1CN(CCO1)C1=NC2=CC=CC=C2S1"}, {"compound_id": 3206455, "pref_name": "3-METHYLBUTYL PROPANOATE", "inchikey": "XAOGXQMKWQFZEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3", "smiles": "CCC(=O)OCCC(C)C"}, {"compound_id": 3430038, "pref_name": "SYRINGIN", "inchikey": "QJVXKWHHAMZTBY-GCPOEHJPSA-N", "inchi": "InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1", "smiles": "COc1cc(\\C=C\\CO)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O"}, {"compound_id": 2319466, "pref_name": "ASLAN-003", "inchikey": "OMPATGZMNFWVOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25)", "smiles": "COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1"}, {"compound_id": 3204965, "pref_name": "3-(DIMETHOXYMETHYL)HEPTANE", "inchikey": "PNCLVYKEOAAKCK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O2/c1-5-7-8-9(6-2)10(11-3)12-4/h9-10H,5-8H2,1-4H3", "smiles": "O(C)C(OC)C(CC)CCCC"}, {"compound_id": 3209308, "pref_name": "HYDROCORTISONE 17-BUTYRATE", "inchikey": "BMCQMVFGOVHVNG-TUFAYURCSA-N", "inchi": "InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1", "smiles": "CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO"}, {"compound_id": 3252599, "pref_name": "FLUROXYPYR-MEPTYL", "inchikey": "OLZQTUCTGLHFTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20)", "smiles": "CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl"}, {"compound_id": 3253525, "pref_name": "3,4-DIHYDROXYNELFINAVIR", "inchikey": "QTSSATVFYFFGRH-HPHCTBIGSA-N", "inchi": "InChI=1S/C32H45N3O5S/c1-20-24(14-15-27(36)29(20)38)30(39)33-25(19-41-23-12-6-5-7-13-23)28(37)18-35-17-22-11-9-8-10-21(22)16-26(35)31(40)34-32(2,3)4/h5-7,12-15,21-22,25-26,28,36-38H,8-11,16-19H2,1-4H3,(H,33,39)(H,34,40)/t21-,22+,25-,26-,28+/m0/s1", "smiles": "Cc1c(ccc(c1O)O)C(=N[C@@H](CSc1ccccc1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=NC(C)(C)C)O)O)O"}, {"compound_id": 3228570, "pref_name": "RIBOSTAMYCIN", "inchikey": "NSKGQURZWSPSBC-VVPCINPTSA-N", "inchi": "InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1", "smiles": "C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N"}, {"compound_id": 3234420, "pref_name": "3,5-DIMETHYLBENZYL ALCOHOL", "inchikey": "IQWWTJDRVBWBEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3", "smiles": "Cc1cc(CO)cc(C)c1"}, {"compound_id": 3453998, "pref_name": "4-(HEPTYLOXY)BENZIMIDAMIDE HYDROCHLORIDE", "inchikey": "OCMLGWLWXWCGFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O.ClH/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16;/h7-10H,2-6,11H2,1H3,(H3,15,16);1H", "smiles": "Cl.CCCCCCCOc1ccc(cc1)C(=N)N"}, {"compound_id": 3229302, "pref_name": "2,4-DIHYDROXYBENZALDEHYDE", "inchikey": "IUNJCFABHJZSKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H", "smiles": "Oc1cc(O)c(C=O)cc1"}, {"compound_id": 3225808, "pref_name": "1,3,5,5-TETRAMETHYLHEXYL ACETATE", "inchikey": "NBDTZVVEDLDLSG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-9(8-12(4,5)6)7-10(2)14-11(3)13/h9-10H,7-8H2,1-6H3", "smiles": "O=C(OC(C)CC(C)CC(C)(C)C)C"}, {"compound_id": 3428920, "pref_name": "3-(BENZYLAMINO-METHYL)-6-BUTYL-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRIDIN-2-ONE ", "inchikey": "ZUDMJEHDXNDJCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H32N6O/c1-2-3-11-27-19-18-26(21-32-20-23-9-5-4-6-10-23)31(38)37(27)22-24-14-16-25(17-15-24)28-12-7-8-13-29(28)30-33-35-36-34-30/h4-10,12-19,32H,2-3,11,20-22H2,1H3,(H,33,34,35,36)", "smiles": "CCCCC1=CC=C(CNCc2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3451698, "pref_name": "2-(2-MERCAPTOQUINOLIN-3-YL)-3-(3-NITROPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "NHDBIBVZBZKNSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O3S2/c22-16-10-26-18(20(16)12-5-3-6-13(9-12)21(23)24)14-8-11-4-1-2-7-15(11)19-17(14)25/h1-9,18H,10H2,(H,19,25)", "smiles": "[O-][N+](=O)c1cccc(c1)N2C(SCC2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3221124, "pref_name": "ACETIC ACID, SULFO-, 1-DECYL ESTER, SODIUM SALT", "inchikey": "NCGPNILRARPETC-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-10-17-12(13)11-18(14,15)16/h2-11H2,1H3,(H,14,15,16)", "smiles": "[Na+].CCCCCCCCCCOC(=O)CS(=O)(=O)[O-]"}, {"compound_id": 3435810, "pref_name": "9,10-DIHYDRO-7-(4-NITROPHENYL)-7H,11HBENZOPYRANO[3,2-C]CHROMENE-6,8-DIONE", "inchikey": "JLRYTXOEHBALQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15NO6/c24-15-5-3-7-17-19(15)18(12-8-10-13(11-9-12)23(26)27)20-21(28-17)14-4-1-2-6-16(14)29-22(20)25/h1-2,4,6,8-11,18H,3,5,7H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2C3=C(CCCC3=O)OC4=C2C(=O)Oc5ccccc45"}, {"compound_id": 3216284, "pref_name": "3-DECAPRENYL-4-HYDROXYBENZOATE", "inchikey": "CMPNJZREBHCPHN-LTNIBBDRSA-N", "inchi": "InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc(ccc1O)C(O)=O"}, {"compound_id": 3209428, "pref_name": "CIPROPRIDE", "inchikey": "BTYDXWCTJDAEHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O4S/c1-24-16-7-6-14(25(18,22)23)9-15(16)17(21)19-10-13-3-2-8-20(13)11-12-4-5-12/h6-7,9,12-13H,2-5,8,10-11H2,1H3,(H,19,21)(H2,18,22,23)", "smiles": "COc1ccc(cc1C(=O)NCC2CCCN2CC3CC3)[S](N)(=O)=O"}, {"compound_id": 3229775, "pref_name": "N-PROPARGYLBENZYLAMINE", "inchikey": "LDYBFSGEBHSTOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2", "smiles": "C#CCNCC1=CC=CC=C1"}, {"compound_id": 3225924, "pref_name": "1,2-DIBROMO-4,5,6,7,8,8-HEXACHLORO-2,3,3A,4,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDENE", "inchikey": "RVVRZNVGDRBUJH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6Br2Cl6/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2", "smiles": "ClC1=C(Cl)C2(Cl)C3C(Br)C(Br)CC3C1(Cl)C2(Cl)Cl"}, {"compound_id": 3206356, "pref_name": "N,2-BIS(ISOPROPYL)-5-METHYLCYCLOHEXANECARBOXAMIDE", "inchikey": "MTOKWHLXXJOHAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27NO/c1-9(2)12-7-6-11(5)8-13(12)14(16)15-10(3)4/h9-13H,6-8H2,1-5H3,(H,15,16)", "smiles": "O=C(NC(C)C)C1CC(C)CCC1C(C)C"}, {"compound_id": 3428265, "pref_name": "2-(3-BROMOBENZYL)NAPHTHALEN-1-OL ", "inchikey": "RNGXOBFQRFCVKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrO/c18-15-6-3-4-12(11-15)10-14-9-8-13-5-1-2-7-16(13)17(14)19/h1-9,11,19H,10H2", "smiles": "Oc1c(Cc2cccc(Br)c2)ccc3ccccc13"}, {"compound_id": 3208422, "pref_name": "PHENYL ACETATE", "inchikey": "IPBVNPXQWQGGJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3", "smiles": "CC(=O)Oc1ccccc1"}, {"compound_id": 3227810, "pref_name": "TERT-BUTYL ISOPROPYL ETHER", "inchikey": "HNFSPSWQNZVCTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-6(2)8-7(3,4)5/h6H,1-5H3", "smiles": "CC(C)OC(C)(C)C"}, {"compound_id": 3260096, "pref_name": "6-BENZYLOXY-2-FLUOROBENZONITRILE", "inchikey": "ITKHCBLEEGSDOF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10FNO/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2", "smiles": "N#CC=1C(F)=CC=CC1OCC=2C=CC=CC2"}, {"compound_id": 3223094, "pref_name": "N-ACETYL-3-FLUORO-3-PHENYL-DL-ALANINE", "inchikey": "LKXNJLVPYPXTDY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-3-2-4-9(12)5-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)", "smiles": "O=C(O)C(N=C(O)C)CC=1C=CC=C(F)C1"}, {"compound_id": 3456778, "pref_name": "2-METHOXY-5-(3,4,5-TRIMETHOXY-PHENYL)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "WMEGFDVTYYMQKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18NO5PS/c1-14-9-5-8(6-10(15-2)12(9)16-3)11-7-13-19(20,17-4)18-11/h5-6,11H,7H2,1-4H3,(H,13,20)", "smiles": "COc1cc(cc(OC)c1OC)C2CNP(=S)(OC)O2"}, {"compound_id": 3246145, "pref_name": "OXAMIC ACID", "inchikey": "SOWBFZRMHSNYGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)", "smiles": "NC(=O)C(O)=O"}, {"compound_id": 3429127, "pref_name": "PI-CLONIDINE", "inchikey": "HSRPTPAPMBHRRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2IN3/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2H2,(H2,13,14,15)", "smiles": "Clc1cc(I)cc(Cl)c1N=C2NCCN2"}, {"compound_id": 3218296, "pref_name": "2-[[3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPOXY]METHYL]-2-(METHOXYMETHYL)PROPANE-1,3-DIOL", "inchikey": "NEOLZRRZILOFCB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O7/c1-17-7-11(5-15,6-16)9-18-8-10(2-12,3-13)4-14/h12-16H,2-9H2,1H3", "smiles": "OCC(CO)(CO)COCC(CO)(CO)COC"}, {"compound_id": 3443636, "pref_name": "4-(6-CHLORO-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-7,7-DIMETHYL-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "DSTBMZQNTOEDMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O2S/c1-19(2)7-13-15(14(24)8-19)16(23-18(26)22-13)11-6-9-5-10(20)3-4-12(9)21-17(11)25/h3-6,16H,7-8H2,1-2H3,(H,21,25)(H2,22,23,26)", "smiles": "CC1(C)CC(=O)C2=C(C1)NC(=S)NC2C3=Cc4cc(Cl)ccc4NC3=O"}, {"compound_id": 3427124, "pref_name": "DIETHYL 3-ETHYL-5-FORMYL-1H-PYRROLE-2,4-DICARBOXYLATE", "inchikey": "YSDNTJBORIAYFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO5/c1-4-8-10(12(16)18-5-2)9(7-15)14-11(8)13(17)19-6-3/h7,14H,4-6H2,1-3H3", "smiles": "CCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1CC"}, {"compound_id": 3437348, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])-3-[N-{(3-CHLORO-2-OXO-4-(2-HYDROXY PHENYL)AZETIDINE-1-YL)AMINO}CARBONYL]QUINOLINE", "inchikey": "VNHWCCRONWAZTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16Cl2N4O4/c1-10-8-16(24)27-14-7-6-12-19(17(10)14)26-9-13(21(12)31)22(32)28-29-20(18(25)23(29)33)11-4-2-3-5-15(11)30/h2-9,18,20,30H,1H3,(H,26,31)(H,28,32)", "smiles": "Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5ccccc5O"}, {"compound_id": 3218520, "pref_name": "SODIUM 5-[(3-ETHYLTHIAZOLIDIN-2-YLIDENE)ETHYLIDENE]-4-OXO-2-THIOXOTHIAZOLIDIN-3-ACETATE", "inchikey": "PPAGKUVTNPRNDA-UHFFFAOYSA-M", "inchi": "InChI=1/C12H14N2O3S3.Na/c1-2-13-5-6-19-9(13)4-3-8-11(17)14(7-10(15)16)12(18)20-8;/h3-4H,2,5-7H2,1H3,(H,15,16);/q;+1/p-1", "smiles": "[Na+].CCN2CCSC2=CC=C1SC(=S)N(CC([O-])=O)C1=O"}, {"compound_id": 3249088, "pref_name": "VITAMIN K1 AGLYCONE I", "inchikey": "BCNIZSHMXASUGF-YRNVUSSQSA-N", "inchi": "InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)/b11-7+", "smiles": "CC(CCC(O)=O)=C/CC1=C(C)C(=O)c2ccccc2C1=O"}, {"compound_id": 3240649, "pref_name": "MONOMETACRINE", "inchikey": "PGSOFANFWNSSRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2/c1-19(2)15-9-4-6-11-17(15)21(14-8-13-20-3)18-12-7-5-10-16(18)19/h4-7,9-12,20H,8,13-14H2,1-3H3", "smiles": "CNCCCN1c2ccccc2C(C)(C)c3ccccc13"}, {"compound_id": 3432970, "pref_name": "SARMENTINE", "inchikey": "BFZBGTMIBOQWBA-HRCSPUOPSA-N", "inchi": "InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3/b7-6+,11-8+", "smiles": "CCCCC\\C=C\\C=C\\C(=O)N1CCCC1"}, {"compound_id": 3433739, "pref_name": "(E)-DODEC-2-EN-1-OL", "inchikey": "MLRYPOCSLBIUHY-ZHACJKMWSA-N", "inchi": "InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-11,13H,2-9,12H2,1H3/b11-10+", "smiles": "CCCCCCCCC\\C=C\\CO"}, {"compound_id": 3237717, "pref_name": "7-HYDROXY-KR-33028", "inchikey": "RGCBBPXCMGQQDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N4O2S/c12-4-5-1-2-7(16)9-6(5)3-8(18-9)10(17)15-11(13)14/h1-3,16H,(H4,13,14,15,17)", "smiles": "c1cc(c2c(cc(C(=O)NC(=N)N)s2)c1C#N)O"}, {"compound_id": 3437141, "pref_name": "N-(4-CHLOROPHENYL)-3-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)PROPANAMIDE", "inchikey": "ZPGYGLXDPBGWDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN4O2S/c17-12-3-5-13(6-4-12)19-14(22)7-9-24-16-21-20-15(23-16)11-2-1-8-18-10-11/h1-6,8,10H,7,9H2,(H,19,22)", "smiles": "Clc1ccc(NC(=O)CCSc2oc(nn2)c3cccnc3)cc1"}, {"compound_id": 3211899, "pref_name": "2-TETRADECYLOCTADECYL LAURATE", "inchikey": "UZKUERLUANTLEX-UHFFFAOYSA-N", "inchi": "InChI=1/C44H88O2/c1-4-7-10-13-16-19-21-23-24-26-29-31-34-37-40-43(39-36-33-30-28-25-22-20-17-14-11-8-5-2)42-46-44(45)41-38-35-32-27-18-15-12-9-6-3/h43H,4-42H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)CCCCCCCCCCC"}, {"compound_id": 3456291, "pref_name": "2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANEHYDRAZIDE", "inchikey": "NWMICQSARXHMFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl2N3O3/c1-8(13(20)19-17)21-10-2-4-11(5-3-10)22-14-12(16)6-9(15)7-18-14/h2-8H,17H2,1H3,(H,19,20)", "smiles": "CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)NN"}, {"compound_id": 2127570, "pref_name": "NOSCAPINE", "inchikey": "AKNNEGZIBPJZJG-MSOLQXFVSA-N", "inchi": "InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1", "smiles": "COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C"}, {"compound_id": 3244499, "pref_name": "MNAN", "inchikey": "KSFCDINBDBFFSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O/c1-3-4-5-6-8(2)7-9/h3-6H2,1-2H3", "smiles": "CCCCCN(C)N=O"}, {"compound_id": 3447867, "pref_name": "3BETA,23-DIHYDROXYURS-12,19(20)-DIEN-28-OIC ACID28-BETA-D-GLUCOPYRANOSYL ESTER", "inchikey": "RSOHUYFQKASAML-YUYYATAMSA-N", "inchi": "InChI=1S/C36H56O9/c1-19-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h7,22-30,37-42H,8-18H2,1-6H3/t22-,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1", "smiles": "CC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O"}, {"compound_id": 3453749, "pref_name": "1-[2-(ALLYLTHIO)-6-FLUOROBENZOTHIAZOL-5-YL]-3-METHYL-4-DIFLUOROMETHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "QXXUMGXJBXOWIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N4OS2/c1-3-4-23-13-18-9-6-10(8(15)5-11(9)24-13)21-14(22)20(12(16)17)7(2)19-21/h3,5-6,12H,1,4H2,2H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc3nc(SCC=C)sc3cc2F"}, {"compound_id": 3455807, "pref_name": "2-(4-ALLYL-3,5-DIMETHYL-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "RRCVASHRQBWBFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4/c1-6-7-13-11(4)17-18(12(13)5)14-15-9(2)8-10(3)16-14/h6,8H,1,7H2,2-5H3", "smiles": "Cc1cc(C)nc(n1)n2nc(C)c(CC=C)c2C"}, {"compound_id": 3256274, "pref_name": "4-METHYLBENZOIC ACID", "inchikey": "LPNBBFKOUUSUDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)", "smiles": "Cc1ccc(cc1)C(O)=O"}, {"compound_id": 3250319, "pref_name": "METHYL 2,2-DITHIENYLGLYCOLATE", "inchikey": "SYHWYWHVEQQDMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O3S2/c1-14-10(12)11(13,8-4-2-6-15-8)9-5-3-7-16-9/h2-7,13H,1H3", "smiles": "COC(=O)C(O)(c1cccs1)c1cccs1"}, {"compound_id": 3450775, "pref_name": "2-(4-BROMO-2-FLUOROPHENYL)-4,5,6,7-TETRAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "FEKZFMLSOJNBHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrFNO2/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7H,1-4H2", "smiles": "Fc1cc(Br)ccc1N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 3229904, "pref_name": "1,4,7,10-TETRAOXACYCLODODECANE-2-METHANOL", "inchikey": "NJIPEIQHUNDGPY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O5/c10-7-9-8-13-4-3-11-1-2-12-5-6-14-9/h9-10H,1-8H2", "smiles": "OCC1OCCOCCOCCOC1"}, {"compound_id": 3241350, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[[3-(4-HYDROXYPHENYL)-4-OXO-2,3-DIHYDROCHROMEN-7-YL]OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "SMUUTIXQVTUCJD-YKCLCNASSA-N", "inchi": "InChI=1S/C21H20O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7,13,16-19,21-22,24-26H,8H2,(H,27,28)/t13?,16-,17-,18+,19-,21?/m0/s1", "smiles": "c1cc(ccc1C1COc2cc(ccc2C1=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3202348, "pref_name": "3-[3-(5-NITRO-2-FURYL)-1-[2-(5-NITRO-2-FURYL)VINYL]ALLYLIDENE]CARBAZAMIDINE MONOHYDROCHLORIDE", "inchikey": "XQCFHQBGMWUEMY-ZPUQHVIOSA-N", "inchi": "InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)/b3-1+,4-2+", "smiles": "[H+].[Cl-].NC(N)=NN=C(/C=C/c1oc(cc1)[N+]([O-])=O)/C=C/c2oc(cc2)[N+]([O-])=O;NC(N)=NN=C(/C=C/c1oc(cc1)[N+]([O-])=O)/C=C/c2oc(cc2)[N+]([O-])=O"}, {"compound_id": 3258728, "pref_name": "DIETHYL [2-(2,2,3-TRIMETHYLCYCLOPENTYL)ETHYL]MALONATE", "inchikey": "UVELSJAJXCLTED-UHFFFAOYSA-N", "inchi": "InChI=1/C17H30O4/c1-6-20-15(18)14(16(19)21-7-2)11-10-13-9-8-12(3)17(13,4)5/h12-14H,6-11H2,1-5H3", "smiles": "O=C(OCC)C(C(=O)OCC)CCC1CCC(C)C1(C)C"}, {"compound_id": 3250526, "pref_name": "3,4-DIAMINOTOLUENE", "inchikey": "DGRGLKZMKWPMOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3", "smiles": "Cc1ccc(N)c(N)c1"}, {"compound_id": 3237410, "pref_name": "BENZENAMINE, 4,4'-(1,4-PHENYLENEDI-2,1-ETHENEDIYL)BIS[N,N-BIS(4-METHYLPHENYL)-", "inchikey": "LQYYDWJDEVKDGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H44N2/c1-37-5-25-45(26-6-37)51(46-27-7-38(2)8-28-46)49-33-21-43(22-34-49)19-17-41-13-15-42(16-14-41)18-20-44-23-35-50(36-24-44)52(47-29-9-39(3)10-30-47)48-31-11-40(4)12-32-48/h5-36H,1-4H3/b19-17+,20-18+", "smiles": "Cc1ccc(cc1)N(c1ccc(C)cc1)c1ccc(/C=C/c2ccc(/C=C/c3ccc(cc3)N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1"}, {"compound_id": 3243101, "pref_name": "S-{PROPYL[2-(2,4,6-TRICHLOROPHENOXY)ETHYL]CARBAMOYL}CYSTEINE", "inchikey": "HUHAANSJHKXOQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19Cl3N2O4S/c1-2-3-20(15(23)25-8-12(19)14(21)22)4-5-24-13-10(17)6-9(16)7-11(13)18/h6-7,12H,2-5,8,19H2,1H3,(H,21,22)", "smiles": "CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)SCC(N)C(O)=O"}, {"compound_id": 3431368, "pref_name": "N-HYDROXY-3-(5-(2-OXO-2-PHENYLETHYL)FURAN-2-YL)PROPANAMIDE", "inchikey": "GTCJZOOYHVAPKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO4/c17-14(11-4-2-1-3-5-11)10-13-7-6-12(20-13)8-9-15(18)16-19/h1-7,19H,8-10H2,(H,16,18)", "smiles": "ONC(=O)CCc1oc(CC(=O)c2ccccc2)cc1"}, {"compound_id": 3455105, "pref_name": "N-(4-ISOBUTYLBENZYL)-2-METHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "LIKHQJFMOUPUGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O/c1-13(2)11-14-7-9-15(10-8-14)12-20-19(23)18-16-5-4-6-17(16)21-22(18)3/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,23)", "smiles": "CC(C)Cc1ccc(CNC(=O)c2c3CCCc3nn2C)cc1"}, {"compound_id": 3220621, "pref_name": "3-CHLOROBENZENESULPHONYL CHLORIDE", "inchikey": "OINWZUJVEXUHCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H", "smiles": "Clc1cc(ccc1)S(=O)(=O)Cl"}, {"compound_id": 3262051, "pref_name": "CHLORODIMETHYLPENTAFLUOROPHENYLSILANE", "inchikey": "PQRFRTCWNCVQHI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6ClF5Si/c1-15(2,9)8-6(13)4(11)3(10)5(12)7(8)14/h1-2H3", "smiles": "FC=1C(F)=C(F)C(=C(F)C1F)[Si](Cl)(C)C"}, {"compound_id": 3440526, "pref_name": "PYRITHIOBAC", "inchikey": "QEGVVEOAVNHRAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1"}, {"compound_id": 3256147, "pref_name": "1,3-DICHLORO-6,7,8,9,10,12-HEXAHYDROAZEPINO[2,1-B]QUINAZOLINE", "inchikey": "WTPSHLVHJOJDIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14Cl2N2/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9/h6-7H,1-5,8H2", "smiles": "C1CCC2=NC3=CC(=CC(=C3CN2CC1)Cl)Cl"}, {"compound_id": 3195932, "pref_name": "2,3-DIHYDRO-1,1,2,3,3-PENTAMETHYL-1H-INDENE", "inchikey": "ZCMKNGQFIXAHLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20/c1-10-13(2,3)11-8-6-7-9-12(11)14(10,4)5/h6-10H,1-5H3", "smiles": "CC1C(C)(C)c2ccccc2C1(C)C"}, {"compound_id": 3438454, "pref_name": "(E)-2-FLUORO-4'-AMINOCHALCONE", "inchikey": "UFVWBNWWSIZUEH-JXMROGBWSA-N", "inchi": "InChI=1S/C15H12FNO/c16-14-4-2-1-3-11(14)7-10-15(18)12-5-8-13(17)9-6-12/h1-10H,17H2/b10-7+", "smiles": "Nc1ccc(cc1)C(=O)\\C=C\\c2ccccc2F"}, {"compound_id": 3444598, "pref_name": "N(1H)-7-(4'-CHLORO BENZOYLAMINO)4-METHYL QUINOLIN-2(1H)-ONE", "inchikey": "ZEPXOYCOHVTNOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O2/c1-10-8-16(21)20-15-9-13(6-7-14(10)15)19-17(22)11-2-4-12(18)5-3-11/h2-9H,1H3,(H,19,22)(H,20,21)", "smiles": "CC1=CC(=O)Nc2cc(NC(=O)c3ccc(Cl)cc3)ccc12"}, {"compound_id": 3443431, "pref_name": "4-(3-CARBAMOYL-4-HYDROXYPHENYL)-4-OXOBUTANOIC ACID", "inchikey": "RRQYVNNOPPDDKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO5/c12-11(17)7-5-6(1-2-9(7)14)8(13)3-4-10(15)16/h1-2,5,14H,3-4H2,(H2,12,17)(H,15,16)", "smiles": "NC(=O)c1cc(ccc1O)C(=O)CCC(=O)O"}, {"compound_id": 3448853, "pref_name": "2-(((2R,3S,3AS,9BR)-2-ETHYL-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMEN-3-YLOXY)METHYL)BENZONITRILE", "inchikey": "ZTGKYHKFDQLMBY-CGXNFDGLSA-N", "inchi": "InChI=1S/C21H21NO3/c1-2-18-20(23-12-15-8-4-3-7-14(15)11-22)21-19(25-18)17-10-6-5-9-16(17)13-24-21/h3-10,18-21H,2,12-13H2,1H3/t18-,19-,20+,21+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OCc4ccccc4C#N"}, {"compound_id": 2321310, "pref_name": "SCARLET RED", "inchikey": "RCTGMCJBQGBLKT-PAMTUDGESA-N", "inchi": "InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3/b26-25+,28-27+", "smiles": "Cc1ccccc1/N=N/c1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1"}, {"compound_id": 3249718, "pref_name": "4-(ETHOXYCARBONYL)-3,5-DIMETHOXYBENZOIC ACID", "inchikey": "VZUQFEJRUITTHS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O6/c1-4-18-12(15)10-8(16-2)5-7(11(13)14)6-9(10)17-3/h5-6H,4H2,1-3H3,(H,13,14)", "smiles": "O=C(O)C1=CC(OC)=C(C(=O)OCC)C(OC)=C1"}, {"compound_id": 3203746, "pref_name": "1,4,6-TRIMETHYL-1H-PYRAZOLO[3,4-B]PYRIDIN-3-AMINE", "inchikey": "DRFIBVYIMICNDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N4/c1-5-4-6(2)11-9-7(5)8(10)12-13(9)3/h4H,1-3H3,(H2,10,12)", "smiles": "CC1=CC(=NC2=C1C(=NN2C)N)C"}, {"compound_id": 3431352, "pref_name": "(S)-3-AMINO-1-(4-AMINOPHENYL)-4-(1H-IMIDAZOL-4-YL)BUTAN-2-ONE DIHYDROCHLORIDE", "inchikey": "SGHKBETZSCEMLT-LTCKWSDVSA-N", "inchi": "InChI=1S/C13H16N4O.2ClH/c14-10-3-1-9(2-4-10)5-13(18)12(15)6-11-7-16-8-17-11;;/h1-4,7-8,12H,5-6,14-15H2,(H,16,17);2*1H/t12-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc2ccc(N)cc2"}, {"compound_id": 3228844, "pref_name": "N-(4-FLUOROPHENYL)ADAMANTANE-1-CARBOXAMIDE", "inchikey": "TTZQRXNXZRWGHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20FNO/c18-14-1-3-15(4-2-14)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,20)", "smiles": "C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC=C(C=C4)F"}, {"compound_id": 3213233, "pref_name": "O-BIS(EPOXYETHYL)BENZENE", "inchikey": "PNKXHASQRASSBI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O2/c1-2-4-8(10-6-12-10)7(3-1)9-5-11-9/h1-4,9-10H,5-6H2", "smiles": "O1CC1C=2C=CC=CC2C3OC3"}, {"compound_id": 3431613, "pref_name": "4-(4-((HYDROXYIMINO)(M-TOLYL)METHYL)PYRIMIDIN-2-YLAMINO)BENZONITRILE ", "inchikey": "IMESXUDTZBTIMZ-MOHJPFBDSA-N", "inchi": "InChI=1S/C19H15N5O/c1-13-3-2-4-15(11-13)18(24-25)17-9-10-21-19(23-17)22-16-7-5-14(12-20)6-8-16/h2-11,25H,1H3,(H,21,22,23)/b24-18-", "smiles": "Cc1cccc(c1)\\C(=N\\O)\\c2ccnc(Nc3ccc(cc3)C#N)n2"}, {"compound_id": 2125903, "pref_name": "AZOSEMIDE", "inchikey": "HMEDEBAJARCKCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)", "smiles": "NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl"}, {"compound_id": 3441723, "pref_name": "5-TERT-BUTYL-6-CHLORO-N-(4-TRIFLUOROMETHYLPHENYL)-PYRAZINE-2-CARBOXAMIDE", "inchikey": "YGAYLVGAIOIANM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClF3N3O/c1-15(2,3)12-13(17)23-11(8-21-12)14(24)22-10-6-4-9(5-7-10)16(18,19)20/h4-8H,1-3H3,(H,22,24)", "smiles": "CC(C)(C)c1ncc(nc1Cl)C(=O)Nc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3231396, "pref_name": "1,1,1,2,3,4,5,5,5-NONAFLUORO-2-(TRIFLUOROMETHYL)PENTANE", "inchikey": "JTAGPVKELVRAHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2F12/c7-1(2(8)4(10,11)12)3(9,5(13,14)15)6(16,17)18/h1-2H", "smiles": "FC(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3449482, "pref_name": "(-)-(S)-1-(3,5-DIFLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "MAWGEDNDJABWMJ-JTQLQIEISA-N", "inchi": "InChI=1S/C15H14F2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-14-8-12(16)7-13(17)9-14/h2-10H,1H3,(H2,18,19,20)/t10-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cc(F)cc(F)c1)c2ccccc2"}, {"compound_id": 3445582, "pref_name": "(3-NITROPHENYL)MORPHOLIN-4-YL-METHANETHIONE", "inchikey": "XAFOXMYZPFBAJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O3S/c14-13(15)10-3-1-2-9(8-10)11(17)12-4-6-16-7-5-12/h1-3,8H,4-7H2", "smiles": "[O-][N+](=O)c1cccc(c1)C(=S)N2CCOCC2"}, {"compound_id": 3460931, "pref_name": "(E)-3-STILBENOL", "inchikey": "XBHJTSIYYWRJFQ-MDZDMXLPSA-N", "inchi": "InChI=1S/C14H12O/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-11,15H/b10-9+", "smiles": "Oc1cccc(\\C=C\\c2ccccc2)c1"}, {"compound_id": 3441952, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-N'-PHENOXYSULFANYL-BENZOHYDRAZIDE", "inchikey": "ZUUVJUHYDRCYIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O3S/c1-24(2,3)25(22(27)19-13-7-4-8-14-19)26(23(28)20-15-9-5-10-16-20)30-29-21-17-11-6-12-18-21/h4-18H,1-3H3", "smiles": "CC(C)(C)N(N(SOc1ccccc1)C(=O)c2ccccc2)C(=O)c3ccccc3"}, {"compound_id": 3252269, "pref_name": "2-(ISOPROPYL)-N,N,5-TRIMETHYLCYCLOHEXANECARBOXAMIDE", "inchikey": "SBQWUJVATMNCKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25NO/c1-9(2)11-7-6-10(3)8-12(11)13(15)14(4)5/h9-12H,6-8H2,1-5H3", "smiles": "O=C(N(C)C)C1CC(C)CCC1C(C)C"}, {"compound_id": 3451652, "pref_name": "MYRICETIN 3-O-GLUCOSIDE", "inchikey": "FOHXFLPXBUAOJM-OWORMUAASA-N", "inchi": "InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21?/m1/s1", "smiles": "OC[C@H]1OC(OC2=C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)c(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3255689, "pref_name": "PHENYL NICOTINATE", "inchikey": "QEJPOSAIULNDLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c14-12(10-5-4-8-13-9-10)15-11-6-2-1-3-7-11/h1-9H", "smiles": "O=C(Oc1ccccc1)c1cccnc1"}, {"compound_id": 3460872, "pref_name": "TRANS-[3-(1,3-BENZODIOXOL-5-YL)PROP-2-EN-1-YLIDENE]AMINOUREA", "inchikey": "YHKMNLLJBHWFNY-UTTGRPOPSA-N", "inchi": "InChI=1S/C11H11N3O3/c12-11(15)14-13-5-1-2-8-3-4-9-10(6-8)17-7-16-9/h1-6H,7H2,(H3,12,14,15)/b2-1+,13-5+", "smiles": "NC(=O)N\\N=C\\C=C\\c1ccc2OCOc2c1"}, {"compound_id": 3429174, "pref_name": "4-(5-ETHYL-5H-[1,3]DIOXOLO[4,5-F]INDOL-6-YL)-2,4-DIOXO-BUTYRIC ACID METHYL ESTER ", "inchikey": "TVRSUONJPPSNCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO6/c1-3-17-10-6-15-14(22-8-23-15)5-9(10)4-11(17)12(18)7-13(19)16(20)21-2/h4-6H,3,7-8H2,1-2H3", "smiles": "CCn1c(cc2cc3OCOc3cc12)C(=O)CC(=O)C(=O)OC"}, {"compound_id": 3246393, "pref_name": "1-ETHYL-4-(2-PHENYLETHYL)BENZENE", "inchikey": "BDEIYMXBPHSOSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18/c1-2-14-8-10-16(11-9-14)13-12-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3", "smiles": "CCc1ccc(CCc2ccccc2)cc1"}, {"compound_id": 3193019, "pref_name": "BENZENESULFONIC ACID, 3,4-DIAMINO-", "inchikey": "FKSRSWQTEJTBMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)", "smiles": "Nc1ccc(cc1N)S(O)(=O)=O"}, {"compound_id": 3206001, "pref_name": "3,4-DIHYDRO-4-METHYL-2H-PYRAN", "inchikey": "AQLGQCKMZPKPBC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O/c1-6-2-4-7-5-3-6/h2,4,6H,3,5H2,1H3", "smiles": "O1C=CC(C)CC1"}, {"compound_id": 3204326, "pref_name": "1,2-OXATHIANE, 2,2-DIOXIDE", "inchikey": "MHYFEEDKONKGEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3S/c5-8(6)4-2-1-3-7-8/h1-4H2", "smiles": "O=S1(=O)CCCCO1"}, {"compound_id": 3227032, "pref_name": "BENZOIC ACID, 3,4,5-TRIS[[(6-DIAZO-5,6-DIHYDRO-5-OXO-1-NAPHTHALENYL)SULFONYL]OXY]-, PROPYL ESTER", "inchikey": "SOCWTMTXXZJZPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H24N6O14S3/c1-2-18-57-40(50)21-19-31(58-61(51,52)33-9-3-6-25-22(33)12-15-28(44-41)36(25)47)39(60-63(55,56)35-11-5-8-27-24(35)14-17-30(46-43)38(27)49)32(20-21)59-62(53,54)34-10-4-7-26-23(34)13-16-29(45-42)37(26)48/h3-17,19-20H,2,18H2,1H3", "smiles": "CCCOC(=O)c1cc(OS(=O)(=O)c2c3C=CC(=[N+]=[N-])C(=O)c3ccc2)c(OS(=O)(=O)c2c3C=CC(=[N+]=[N-])C(=O)c3ccc2)c(OS(=O)(=O)c2c3C=CC(=[N+]=[N-])C(=O)c3ccc2)c1"}, {"compound_id": 3248668, "pref_name": "LITHIUM DOCOSANOATE", "inchikey": "SDIIFPDBZMCCLQ-UHFFFAOYSA-M", "inchi": 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"InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1", "smiles": "CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O"}, {"compound_id": 3225658, "pref_name": "MITINDOMIDE", "inchikey": "DRCJGCOYHLTVNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O4/c17-11-7-3-1-2-4(8(7)12(18)15-11)6-5(3)9-10(6)14(20)16-13(9)19/h1-10H,(H,15,17,18)(H,16,19,20)", "smiles": "O=C1NC(=O)C2C3C=CC(C4C3C5C4C(=O)NC5=O)C12"}, {"compound_id": 3251066, "pref_name": "FENCHLORPHOS", "inchikey": "JHJOOSLFWRRSGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3", "smiles": "COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3203336, "pref_name": "CEFDALOXIME", "inchikey": "HOGISBSFFHDTRM-GHXIOONMSA-N", "inchi": "InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1", "smiles": "COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NO)/C3=CSC(=N3)N)SC1)C(=O)O"}, {"compound_id": 3214193, "pref_name": "S-[(2S)-1-(2-CHLOROPHENYL)-2-(4-FLUOROPHENYL)-1-OXO-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-YL]-L-CYSTEINE", "inchikey": "TZYAOSFLCQVQJN-FXAWDEMLSA-N", "inchi": "InChI=1S/C20H18ClFN4O3S/c21-16-4-2-1-3-15(16)18(27)20(10-26-12-24-11-25-26,30-9-17(23)19(28)29)13-5-7-14(22)8-6-13/h1-8,11-12,17H,9-10,23H2,(H,28,29)/t17-,20+/m0/s1", "smiles": "N[C@@H](CS[C@@](CN1C=NC=N1)(C(=O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(O)=O"}, {"compound_id": 3207538, "pref_name": "(1R,2S,5R)-(-)-MENTHOL", "inchikey": "NOOLISFMXDJSKH-KXUCPTDWSA-N", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1", "smiles": "CC(C)C1CCC(C)CC1O"}, {"compound_id": 3437243, "pref_name": "3-(4-((4-TERT-BUTYLPHENYL)METHYLSULFONAMIDO)PHENYL)-N-HYDROXYACRYLAMIDE", "inchikey": "HEYOTJDDLVYXGZ-JYRVWZFOSA-N", "inchi": "InChI=1S/C20H24N2O4S/c1-20(2,3)17-9-4-16(5-10-17)14-27(25,26)22-18-11-6-15(7-12-18)8-13-19(23)21-24/h4-13,22,24H,14H2,1-3H3,(H,21,23)/b13-8-", "smiles": "CC(C)(C)c1ccc(CS(=O)(=O)Nc2ccc(\\C=C/C(=O)NO)cc2)cc1"}, {"compound_id": 3427219, "pref_name": "ANTHRAQUINONE", "inchikey": "RZVHIXYEVGDQDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H", "smiles": "O=C1c2ccccc2C(=O)c3ccccc13"}, {"compound_id": 3446877, "pref_name": "4-PHENYL-3 PROPYLTHIO-4H-1,2,4-TRIAZOLE", "inchikey": "PEJURNLLMATIPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3S/c1-2-8-15-11-13-12-9-14(11)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3", "smiles": "CCCSc1nncn1c2ccccc2"}, {"compound_id": 2126185, "pref_name": "CEFOXITIN", "inchikey": "WZOZEZRFJCJXNZ-ZBFHGGJFSA-N", "inchi": "InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1", "smiles": "CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21"}, {"compound_id": 3448375, "pref_name": "NEREISTOXIN HYDROGEN OXALATE", "inchikey": "CTHWFFMDTBCNNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NS2.C2H2O4/c1-6(2)5-3-7-8-4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)C1CSSC1.OC(=O)C(=O)O"}, {"compound_id": 3439727, "pref_name": "3-(2-((PIPERIDIN-1-YL)METHYLAMINO)-6-(3-METHOXYPHENYL)PYRIMIDIN-4-YL)-6-BROMO-2H-CHROMEN-2-ONE", "inchikey": "QUWDRKSRDMPTIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25BrN4O3/c1-33-20-7-5-6-17(13-20)22-15-23(30-26(29-22)28-16-31-10-3-2-4-11-31)21-14-18-12-19(27)8-9-24(18)34-25(21)32/h5-9,12-15H,2-4,10-11,16H2,1H3,(H,28,29,30)", "smiles": "COc1cccc(c1)c2cc(nc(NCN3CCCCC3)n2)C4=Cc5cc(Br)ccc5OC4=O"}, {"compound_id": 3247018, "pref_name": "17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE 21-PIVALATE", "inchikey": "FGBTZHGXCKUNFT-MOAAPXTLSA-N", "inchi": "InChI=1S/C26H34O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h8,10,12,17-18,21,31H,6-7,9,11,13-14H2,1-5H3/t17-,18-,21+,24-,25-,26-/m0/s1", "smiles": "CC(C)(C)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C"}, {"compound_id": 3436374, "pref_name": "4-(5-BROMO-1H-BENZO[D]IMIDAZOL-2-YL)-7-METHYLTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "XTBBCZYJERWCLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11BrN6/c1-9-2-5-15-10(6-9)7-12(17-21-22-23-24(15)17)16-19-13-4-3-11(18)8-14(13)20-16/h2-8H,1H3,(H,19,20)", "smiles": "Cc1ccc2c(c1)cc(c3nc4cc(Br)ccc4[nH]3)c5nnnn25"}, {"compound_id": 3200142, "pref_name": "THIOFURADENE", "inchikey": "KXXGBELYAHLJHU-BJMVGYQFSA-N", "inchi": "InChI=1S/C8H8N4O3S/c13-12(14)7-2-1-6(15-7)5-10-11-4-3-9-8(11)16/h1-2,5H,3-4H2,(H,9,16)/b10-5+", "smiles": "[O-][N+](=O)c1oc(cc1)C=NN2CCNC2=S"}, {"compound_id": 3436180, "pref_name": "7-((4-METHYLPIPERAZIN-1-YL)METHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "PJJJRJOZXGDAFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O4/c1-22-8-10-23(11-9-22)14-15-2-7-18-19(25)13-20(28-21(18)12-15)16-3-5-17(6-4-16)24(26)27/h2-7,12-13H,8-11,14H2,1H3", "smiles": "CN1CCN(Cc2ccc3C(=O)C=C(Oc3c2)c4ccc(cc4)[N+](=O)[O-])CC1"}, {"compound_id": 3220225, "pref_name": "2,3-DIAMINOTOLUENE", "inchikey": "AXNUJYHFQHQZBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3", "smiles": "Cc1cccc(N)c1N"}, {"compound_id": 3234525, "pref_name": "MORPHOLINE, 4-[2-[1-METHYL-2-(4-MORPHOLINYL)ETHOXY]ETHYL]-", "inchikey": "WTSZPGPMXVFMCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26N2O3/c1-13(12-15-4-9-17-10-5-15)18-11-6-14-2-7-16-8-3-14/h13H,2-12H2,1H3", "smiles": "CC(CN1CCOCC1)OCCN1CCOCC1"}, {"compound_id": 3250596, "pref_name": "2-(2-(2,5-DIHYDRO-3,4-DIMETHYL-2,5-DIOXO-1H-PYRROL-1-YL)ETHOXY)ETHYL METHACRYLATE", "inchikey": "BBCPYOJPFVNCMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO5/c1-9(2)14(18)20-8-7-19-6-5-15-12(16)10(3)11(4)13(15)17/h1,5-8H2,2-4H3", "smiles": "CC(=C)C(=O)OCCOCCN1C(=O)C(=C(C)C1=O)C"}, {"compound_id": 3216893, "pref_name": "2,4-DICHLOROPHENYL BENZENESULFONATE", "inchikey": "OZFAFGSSMRRTDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O3S/c13-9-6-7-12(11(14)8-9)17-18(15,16)10-4-2-1-3-5-10/h1-8H", "smiles": "Clc1ccc(OS(=O)(=O)c2ccccc2)c(Cl)c1"}, {"compound_id": 3426843, "pref_name": "DIMETHYL 4-NITROPHENYL PHOSPHATE", "inchikey": "BAFQDKPJKOLXFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3", "smiles": "COP(=O)(OC)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3197788, "pref_name": "6,14-DIETHYL-1,1,1,2,2,18,18,19,19,19-DECAFLUORO-8,12-DIOXO-10-({[1-(2,2,3,3,3-PENTAFLUOROPROPOXY)BUTAN-2-YL]OXY}CARBONYL)-4,7,13,16-TETRAOXANONADECANE-9-SULFONIC ACID", "inchikey": "WWJLFXJBYQZNEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H35F15O12S/c1-4-14(8-49-11-22(28,29)25(34,35)36)52-18(43)7-17(20(44)53-15(5-2)9-50-12-23(30,31)26(37,38)39)19(55(46,47)48)21(45)54-16(6-3)10-51-13-24(32,33)27(40,41)42/h14-17,19H,4-13H2,1-3H3,(H,46,47,48)", "smiles": "CCC(COCC(F)(F)C(F)(F)F)OC(=O)CC(C(C(=O)OC(CC)COCC(F)(F)C(F)(F)F)S(O)(=O)=O)C(=O)OC(CC)COCC(F)(F)C(F)(F)F"}, {"compound_id": 3237820, "pref_name": "CARBAMIC ACID, CYANOACETYL-, ETHYL ESTER", "inchikey": "HSOGVWWWGVFXGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O3/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10)", "smiles": "CCOC(=O)NC(=O)CC#N"}, {"compound_id": 3258705, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2-ETHENYL-", "inchikey": "IGDLZDCWMRPMGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h2-6H,1H2", "smiles": "C=CN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3220104, "pref_name": "PHOSPHINIC ACID, DIPHENYL-", "inchikey": "BEQVQKJCLJBTKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)", "smiles": "OP(=O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3256539, "pref_name": "ISOOCTANESULFONIC ACID, HEPTADECAFLUORO-, LITHIUM SALT", "inchikey": "NIKYAXWJPSOKTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HF17O3S.Li/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28;/h(H,26,27,28);/q;+1/p-1", "smiles": "[Li+].[O-][S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3231686, "pref_name": "9H-FLUORENE-2-CARBONITRILE", "inchikey": "HZGMFVCYHFDNGW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9N/c15-9-10-5-6-14-12(7-10)8-11-3-1-2-4-13(11)14/h1-7H,8H2", "smiles": "N#CC1=CC=C2C=3C=CC=CC3CC2=C1"}, {"compound_id": 3213099, "pref_name": "C12 ALCOHOL, PREDOMINATELY LINEAR 19 EO", "inchikey": "QPCVRNAUTHMSRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H102O20/c1-2-3-4-5-6-7-8-9-10-11-13-52-15-17-54-19-21-56-23-25-58-27-29-60-31-33-62-35-37-64-39-41-66-43-45-68-47-49-70-50-48-69-46-44-67-42-40-65-38-36-63-34-32-61-30-28-59-26-24-57-22-20-55-18-16-53-14-12-51/h51H,2-50H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3442613, "pref_name": "4-{[(1R,4S,5R,8R,9S,12R,13R)-9-BROMO-1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.0^{4,13}.0^{8,13}]HEXADECAN-10-YL]AMINO}-2-(PIPERIDIN-1-YLMETHYL)PHENOL", "inchikey": "YDEQVXFHNGXNCM-AQOWSQLLSA-N", "inchi": "InChI=1S/C27H39BrN2O5/c1-17-7-10-22-26(3,28)23(32-24-27(22)20(17)11-12-25(2,33-24)34-35-27)29-19-8-9-21(31)18(15-19)16-30-13-5-4-6-14-30/h8-9,15,17,20,22-24,29,31H,4-7,10-14,16H2,1-3H3/t17-,20+,22+,23?,24-,25-,26+,27-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@](C)(Br)C(Nc3ccc(O)c(CN4CCCCC4)c3)O[C@@H]5O[C@@]6(C)CC[C@@H]1[C@@]25OO6"}, {"compound_id": 2324460, "pref_name": "AFIMETORAN", "inchikey": "SNFVHLQYHFQOEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N6O/c1-15(2)24-20-11-19(18-7-9-31(10-8-18)13-23(27)33)5-6-22(20)30-25(24)21-12-32-26(28-14-29-32)17(4)16(21)3/h5-6,11-12,14-15,18,30H,7-10,13H2,1-4H3,(H2,27,33)", "smiles": "Cc1c(-c2[nH]c3ccc(C4CCN(CC(N)=O)CC4)cc3c2C(C)C)cn2ncnc2c1C"}, {"compound_id": 3447523, "pref_name": "RAC-1-(3-(4-(3-(BENZYLOXY)BENZYLOXY)BENZYLOXY)-2-(2,4-DICHLOROPHENYL)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "ORSWHLUBHWVHHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H29Cl2N3O3/c33-28-11-14-31(32(34)16-28)27(17-37-23-35-22-36-37)21-38-18-25-9-12-29(13-10-25)39-20-26-7-4-8-30(15-26)40-19-24-5-2-1-3-6-24/h1-16,22-23,27H,17-21H2", "smiles": "Clc1ccc(C(COCc2ccc(OCc3cccc(OCc4ccccc4)c3)cc2)Cn5cncn5)c(Cl)c1"}, {"compound_id": 3199781, "pref_name": "THIENCARBAZONE-METHYL", "inchikey": "XSKZXGDFSCCXQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18)", "smiles": "COC(=O)c1csc(C)c1S(=O)(=O)NC(=O)n1nc(OC)n(C)c1=O"}, {"compound_id": 3248695, "pref_name": "3-ETHYLHEXAHYDRO-1-METHYL-3-(3-OXO-1-CYCLOHEXEN-1-YL)-2H-AZEPIN-2-ONE", "inchikey": "PHWHMJKWJICNLX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H23NO2/c1-3-15(12-7-6-8-13(17)11-12)9-4-5-10-16(2)14(15)18/h11H,3-10H2,1-2H3", "smiles": "O=C1C=C(CCC1)C2(C(=O)N(C)CCCC2)CC"}, {"compound_id": 3229899, "pref_name": "9-CHLORO-11BETA-HYDROXY-6ALPHA-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "HFTXHRFCLJJTGL-UBEYTQJUSA-N", "inchi": "InChI=1S/C22H29ClO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h7-8,10,12,15-16,18-19,26H,5-6,9,11H2,1-4H3/t12-,15+,16-,18-,19+,20+,21-,22-/m0/s1", "smiles": "CC1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)CC(O)[C@]2(Cl)[C@@]2(C)C=CC(=O)C=C12"}, {"compound_id": 3436507, "pref_name": "2-[(Z)-(2-METHYLPHENYL)METHYLIDENE]-N,N-DIPROP-2-ENYLHYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "WGAQUESSFPMWEZ-VBKFSLOCSA-N", "inchi": "InChI=1S/C15H19N3S/c1-4-10-18(11-5-2)15(19)17-16-12-14-9-7-6-8-13(14)3/h4-9,12H,1-2,10-11H2,3H3,(H,17,19)/b16-12-", "smiles": "Cc1ccccc1\\C=N/NC(=S)N(CC=C)CC=C"}, {"compound_id": 3432989, "pref_name": "TYLOPHORINE HYDROBROMIDE", "inchikey": "WNWGTFSXBCABRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO4.BrH/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;/h9-12,14H,5-8,13H2,1-4H3;1H", "smiles": "Br.COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 3456394, "pref_name": "ISOMELDENIN", "inchikey": "KRGKDQUGJXDINQ-GOSWNXTOSA-N", "inchi": "InChI=1S/C28H38O5/c1-16(29)33-24-22(31)23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,24)6/h8,11,14-15,18,20,22-24,31H,7,9-10,12-13H2,1-6H3/t18-,20+,22+,23-,24?,26-,27+,28-/m0/s1", "smiles": "CC(=O)OC1[C@H](O)[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@]13C)c5cocc5"}, {"compound_id": 3451134, "pref_name": "3-ACRIDIN-9-YLMETHYL-5-(4-BROMO-BENZYLIDENE)-THIAZOLIDINE-2,4-DIONE", "inchikey": "NBDQIZOMHZXPGM-XKZIYDEJSA-N", "inchi": "InChI=1S/C24H15BrN2O2S/c25-16-11-9-15(10-12-16)13-22-23(28)27(24(29)30-22)14-19-17-5-1-3-7-20(17)26-21-8-4-2-6-18(19)21/h1-13H,14H2/b22-13-", "smiles": "Brc1ccc(\\C=C\\2/SC(=O)N(Cc3c4ccccc4nc5ccccc35)C2=O)cc1"}, {"compound_id": 3207653, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(4-CHLORO-2-NITROPHENYL)AZO]-3-HYDROXY-N-(2-METHYLPHENYL)-", "inchikey": "WXHYPQWKGYEJKW-UHFFFAOYSA-N", "inchi": "InChI=1/C24H17ClN4O4/c1-14-6-2-5-9-19(14)26-24(31)18-12-15-7-3-4-8-17(15)22(23(18)30)28-27-20-11-10-16(25)13-21(20)29(32)33/h2-13,30H,1H3,(H,26,31)", "smiles": "O=C(NC=1C=CC=CC1C)C2=CC=3C=CC=CC3C(N=NC4=CC=C(Cl)C=C4[N+](=O)[O-])=C2O"}, {"compound_id": 3457154, "pref_name": "METHYL 4-(3-(TRIFLUOROMETHYL)PHENYLSULFONAMIDO)BENZOATE", "inchikey": "UQVULMZURIQURG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F3NO4S/c1-23-14(20)10-5-7-12(8-6-10)19-24(21,22)13-4-2-3-11(9-13)15(16,17)18/h2-9,19H,1H3", "smiles": "COC(=O)c1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)cc1"}, {"compound_id": 3242039, "pref_name": "3-CHLORO-4-NITROTOLUENE", "inchikey": "KGSQRFPDZCBVBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3", "smiles": "Cc1ccc(c(Cl)c1)[N+]([O-])=O"}, {"compound_id": 3209888, "pref_name": "NITROSOANABASINE", "inchikey": "BXYPVKMROLGXJI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10H,1-2,5,7H2", "smiles": "O=NN1CCCCC1C1=CC=CN=C1"}, {"compound_id": 3428802, "pref_name": "1,1,1-TRIFLUORO-DEC-3-YN-2-ONE ", "inchikey": "LECHALRQDMTAQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13F3O/c1-2-3-4-5-6-7-8-9(14)10(11,12)13/h2-6H2,1H3", "smiles": "CCCCCCC#CC(=O)C(F)(F)F"}, {"compound_id": 3235056, "pref_name": "2,2'-DIETHYLDIPHENYLAMINE", "inchikey": "RZFNPHWOOGJMQE-UHFFFAOYSA-N", "inchi": 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"FJFWRDDAYRSVMB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15ClFN3O2/c1-9-13(14(22)10-6-4-5-7-11(10)17)15(20(3)18-9)19(2)12(21)8-16/h4-7H,8H2,1-3H3", "smiles": "O=C(C=1C=CC=CC1F)C=2C(=NN(C2N(C(=O)CCl)C)C)C"}, {"compound_id": 3199074, "pref_name": "ECHINACOSIDE", "inchikey": "FSBUXLDOLNLABB-ISAKITKMSA-N", "inchi": "InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)C=CC2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O;C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2OC(=O)/C=C/c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3434223, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N-ETHYL-1-METHYL-3-NITRO-6-PROPOXY-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "SHEIRXNPRQLHDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClN4O3/c1-4-10-25-16-9-7-14(22(23)24)17(20(16)3)21(5-2)12-13-6-8-15(18)19-11-13/h6,8,11,16H,4-5,7,9-10,12H2,1-3H3", "smiles": "CCCOC1CCC(=C(N(CC)Cc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3254090, "pref_name": "ALPHA-FARNESENE", "inchikey": "CXENHBSYCFFKJS-VDQVFBMKSA-N", "inchi": "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+", "smiles": "CC(C)=CCCC(C)=CCC=C(/C)C=C"}, {"compound_id": 3240372, "pref_name": "2-METHYL-4'-(METHYLTHIO)-2-MORPHOLINOPROPIOPHENONE", "inchikey": "LWRBVKNFOYUCNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3", "smiles": "CSc1ccc(cc1)C(=O)C(C)(C)N1CCOCC1"}, {"compound_id": 3256408, "pref_name": "YTTRIUM OXIDE SULFIDE", "inchikey": "IDBALYOVRPIEAM-UHFFFAOYSA-N", "inchi": "InChI=1S/3O.2H2S.2Y/h;;;2*1H2;;/q3*-2;;;2*+3", "smiles": "[O--].[O--].[O--].S.S.[Y+3].[Y+3]"}, {"compound_id": 3460701, "pref_name": "4-{4-[2-(4-(2-METHOXYQUINOXALIN-3-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}-THIAZOL-2-AMINE", "inchikey": "DVFGGYQVQMTCKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6OS/c1-31-23-22(26-19-4-2-3-5-20(19)27-23)30-14-12-29(13-15-30)11-10-17-6-8-18(9-7-17)21-16-32-24(25)28-21/h2-9,16H,10-15H2,1H3,(H2,25,28)", "smiles": "COc1nc2ccccc2nc1N3CCN(CCc4ccc(cc4)c5csc(N)n5)CC3"}, {"compound_id": 3452866, "pref_name": "3-[(2,3,5,6-TETRAMETHYL-4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)AMINO]BENZOICACID", "inchikey": "ISFKGBVARWDHQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO3/c1-9-11(3)16(19)12(4)10(2)15(9)18-14-7-5-6-13(8-14)17(20)21/h5-8H,1-4H3,(H,20,21)", "smiles": "CC1=C(C)C(=Nc2cccc(c2)C(=O)O)C(=C(C)C1=O)C"}, {"compound_id": 3248003, "pref_name": "O-(OCTADECYL)TOLUENE", "inchikey": "JJSNBRUUOSMXBN-UHFFFAOYSA-N", "inchi": 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"NWPJLRSCSQHPJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)", "smiles": "OC(=N)C1(CCN(CCCN2c3ccccc3CCc3ccccc23)CC1)N1CCCCC1"}, {"compound_id": 3198578, "pref_name": "(2S)-2-AMINO-5-[[(2R)-1-(CARBOXYMETHYLAMINO)-3-[1-(1,5-DIMETHYL-2,4,6-TRIOXO-1,3-DIAZINAN-5-YL)-3-OXOCYCLOHEXYL]SULFANYL-1-OXOPROPAN-2-YL]AMINO]-5-OXOPENTANOIC ACID", "inchikey": "KOIDTVHMKHPOSM-CVXASFDDSA-N", "inchi": "InChI=1S/C22H31N5O10S/c1-21(18(35)26-20(37)27(2)19(21)36)22(7-3-4-11(28)8-22)38-10-13(16(32)24-9-15(30)31)25-14(29)6-5-12(23)17(33)34/h12-13H,3-10,23H2,1-2H3,(H,24,32)(H,25,29)(H,30,31)(H,33,34)(H,26,35,37)/t12-,13-,21?,22?/m0/s1", "smiles": "CC1(C(=NC(=O)N(C)C1=O)O)C1(CCCC(=O)C1)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O"}, {"compound_id": 3228546, "pref_name": "MIZORIBINE", "inchikey": "HZQDCMWJEBCWBR-UUOKFMHZSA-N", "inchi": "InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1", "smiles": "NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O"}, {"compound_id": 3429438, "pref_name": "2-(2-(1-(PYRIDIN-2-YL)PROPYLIDENE)HYDRAZINYL)BENZO[D]OXAZOLE ", "inchikey": "IDAJTSCBISOUSZ-WOJGMQOQSA-N", "inchi": "InChI=1S/C15H14N4O/c1-2-11(12-7-5-6-10-16-12)18-19-15-17-13-8-3-4-9-14(13)20-15/h3-10H,2H2,1H3,(H,17,19)/b18-11+", "smiles": "CC\\C(=N/Nc1oc2ccccc2n1)\\c3ccccn3"}, {"compound_id": 3247278, "pref_name": "FRONTALIN", "inchikey": "AZWKCIZRVUVZPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-7-4-3-5-8(2,10-7)9-6-7/h3-6H2,1-2H3", "smiles": "CC12CCCC(C)(OC1)O2"}, {"compound_id": 3437980, "pref_name": "3-(7-(METHYL(3-((METHYLAMINO)METHOXY)BENZYL)AMINO)HEPTYLOXY)-9H-XANTHEN-9-ONE", "inchikey": "GRFVCGSENMYZKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H36N2O4/c1-31-22-35-24-12-10-11-23(19-24)21-32(2)17-8-4-3-5-9-18-34-25-15-16-27-29(20-25)36-28-14-7-6-13-26(28)30(27)33/h6-7,10-16,19-20,31H,3-5,8-9,17-18,21-22H2,1-2H3", "smiles": "CNCOc1cccc(CN(C)CCCCCCCOc2ccc3C(=O)c4ccccc4Oc3c2)c1"}, {"compound_id": 3223030, "pref_name": "C14 ALKYLAMINO SULFOSUCCINATE", "inchikey": "LAPYYKUQDJHFFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H33NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-17(20)15-16(18(19)21)25(22,23)24/h16H,2-15H2,1H3,(H,22,23,24)", "smiles": "O=C1N(CCCCCCCCCCCCCC)C(C(C1)S(=O)(O)=O)=O"}, {"compound_id": 3196561, "pref_name": "INDOMETHACIN SODIUM [USAN:USP]", "inchikey": "UHYAQBLOGVNWNT-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H16ClNO4.Na.3H2O/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;;;;/h3-9H,10H2,1-2H3,(H,22,23);;3*1H2/q;+1;;;/p-1", "smiles": "O.O.O.[Na+].COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC([O-])=O"}, {"compound_id": 3213118, "pref_name": "9,10-ANTHRACENEDIONE, 1,1'-IMINOBIS-", "inchikey": "WITKIIIPSSFHST-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H15NO4/c30-25-15-7-1-3-9-17(15)27(32)23-19(25)11-5-13-21(23)29-22-14-6-12-20-24(22)28(33)18-10-4-2-8-16(18)26(20)31/h1-14,29H", "smiles": "O=C1c2cccc(Nc3c4C(=O)c5c(cccc5)C(=O)c4ccc3)c2C(=O)c2c1cccc2"}, {"compound_id": 3443486, "pref_name": "EPOCARBAZOLIN B", "inchikey": "MBSCZZAHNJORIK-BBDJKZIXSA-N", "inchi": "InChI=1S/C23H29NO4/c1-5-12(2)8-9-23(4)22(28-23)18-13(3)17(27)10-15-19-14(11-25)6-7-16(26)21(19)24-20(15)18/h6-7,10,12,22,24-27H,5,8-9,11H2,1-4H3/t12-,22?,23?/m0/s1", "smiles": "CC[C@H](C)CCC1(C)OC1c2c(C)c(O)cc3c2[nH]c4c(O)ccc(CO)c34"}, {"compound_id": 3255979, "pref_name": "BUTANOIC ACID, OCTYL ESTER", "inchikey": "PWLNAUNEAKQYLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3", "smiles": "CCCCCCCCOC(=O)CCC"}, {"compound_id": 3448046, "pref_name": "13-BUTYL-2,3,9,10-TETRAMETHOXY-5,6-DIHYDRO-ISOQUINO[3,2-A]ISOQUINOLINY LIUM CHLORIDE", "inchikey": "SIMCDTUXLGJADR-UHFFFAOYSA-M", "inchi": "InChI=1S/C25H30NO4.ClH/c1-6-7-8-18-17-9-10-21(27-2)25(30-5)20(17)15-26-12-11-16-13-22(28-3)23(29-4)14-19(16)24(18)26;/h9-10,13-15H,6-8,11-12H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCc1c2c3cc(OC)c(OC)cc3CC[n+]2cc4c(OC)c(OC)ccc14"}, {"compound_id": 3232868, "pref_name": "GLYCEROL TRIMETHACRYLATE", "inchikey": "NEBBLNDVSSWJLL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O6/c1-9(2)13(16)19-7-12(21-15(18)11(5)6)8-20-14(17)10(3)4/h12H,1,3,5,7-8H2,2,4,6H3", "smiles": "O=C(OCC(OC(=O)C(=C)C)COC(=O)C(=C)C)C(=C)C"}, {"compound_id": 3226785, "pref_name": "SINAPULTIDE", "inchikey": "QSIRXSYRKZHJHX-TWXHAJHVSA-N", "inchi": "InChI=1S/C126H238N26O22/c1-69(2)53-90(137-106(153)85(132)43-33-38-48-127)114(161)145-98(61-77(17)18)122(169)149-99(62-78(19)20)118(165)141-91(54-70(3)4)110(157)133-86(44-34-39-49-128)107(154)138-95(58-74(11)12)115(162)146-103(66-82(27)28)123(170)150-100(63-79(21)22)119(166)142-92(55-71(5)6)111(158)134-87(45-35-40-50-129)108(155)139-96(59-75(13)14)116(163)147-104(67-83(29)30)124(171)151-101(64-80(23)24)120(167)143-93(56-72(7)8)112(159)135-88(46-36-41-51-130)109(156)140-97(60-76(15)16)117(164)148-105(68-84(31)32)125(172)152-102(65-81(25)26)121(168)144-94(57-73(9)10)113(160)136-89(126(173)174)47-37-42-52-131/h69-105H,33-68,127-132H2,1-32H3,(H,133,157)(H,134,158)(H,135,159)(H,136,160)(H,137,153)(H,138,154)(H,139,155)(H,140,156)(H,141,165)(H,142,166)(H,143,167)(H,144,168)(H,145,161)(H,146,162)(H,147,163)(H,148,164)(H,149,169)(H,150,170)(H,151,171)(H,152,172)(H,173,174)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O"}, {"compound_id": 3210348, "pref_name": "TRISODIUM 1-AMINO-4-[[3-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2,4,6-TRIMETHYL-5-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "TYYJEJVLHBJPIZ-UHFFFAOYSA-K", "inchi": "InChI=1/C32H26ClN7O11S3.3Na/c1-13-25(36-20-12-21(53(46,47)48)24(34)23-22(20)27(41)18-6-4-5-7-19(18)28(23)42)14(2)29(54(49,50)51)15(3)26(13)37-32-39-30(33)38-31(40-32)35-16-8-10-17(11-9-16)52(43,44)45;;;/h4-12,36H,34H2,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,35,37,38,39,40);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=C(C(NC=5N=C(Cl)N=C(N5)NC6=CC=C(C=C6)S(=O)(=O)[O-])=C(C(=C4C)S(=O)(=O)[O-])C)C)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3237217, "pref_name": "ACRYLIC ACID-MALEIC ACID, COPOLYMER", "inchikey": "JPZROSNLRWHSQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2O3.C3H4O2/c5-3-1-2-4(6)7-3;1-2-3(4)5/h1-2H;2H,1H2,(H,4,5)", "smiles": "OC(=O)C=C.O=C1OC(=O)C=C1"}, {"compound_id": 3216071, "pref_name": "8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-OL", "inchikey": "CYHOMWAPJJPNMW-RNLVFQAGSA-N", "inchi": "InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-", "smiles": "CN1[C@H]2CC[C@@H]1C[C@@H](O)C2"}, {"compound_id": 3229221, "pref_name": "CARBAMIMIDOTHIOIC ACID, 2,3-QUINOXALINEDIYL ESTER, DIHYDROCHLORIDE", "inchikey": "NRHZJRFFVZODFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N6S2/c11-9(12)17-7-8(18-10(13)14)16-6-4-2-1-3-5(6)15-7/h1-4H,(H3,11,12)(H3,13,14)", "smiles": "[Cl-].[Cl-].NC(=N)Sc1nc2ccccc2nc1SC(=N)N.[H+].[H+]"}, {"compound_id": 3448326, "pref_name": "6-BROMO-7-(1-PROPYL-BUTYL)-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "CHQFOEBBWBCMAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19BrN2O2/c1-3-7-11(8-4-2)13-14(19)15-16(18(23)17(13)22)21-10-6-5-9-12(21)20-15/h5-6,9-11H,3-4,7-8H2,1-2H3", "smiles": "CCCC(CCC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3239688, "pref_name": "(4-HYDROXYBUTYL) HYDROGEN SUCCINATE", "inchikey": "KCROXMKUVBDUMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O5/c9-5-1-2-6-13-8(12)4-3-7(10)11/h9H,1-6H2,(H,10,11)", "smiles": "OCCCCOC(=O)CCC(=O)O"}, {"compound_id": 3455037, "pref_name": "BENZOIC ACID(1S,2S,4S,5S,6S,7R,8R,9R,12R)-4,5,6,12-TETRAACETOXY-8-ACETYL-2-HYDROXY-2,10,10-TRIMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-7-YL ESTER", "inchikey": "ZHVHRXKBXMHRGG-JDUOVCEPSA-N", "inchi": "InChI=1S/C31H38O13/c1-15(32)22-23-26(41-18(4)35)31(44-28(23,6)7)29(8,38)14-21(39-16(2)33)24(40-17(3)34)30(31,43-19(5)36)25(22)42-27(37)20-12-10-9-11-13-20/h9-13,21-26,38H,14H2,1-8H3/t21-,22+,23+,24-,25+,26+,29-,30+,31-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)C)[C@H]([C@@H](OC(=O)c4ccccc4)[C@]3(OC(=O)C)[C@H]1OC(=O)C)C(=O)C"}, {"compound_id": 3209032, "pref_name": "7-HYDROXY-RILUZOLE", "inchikey": "ASRHRBKKDHQFAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F3N2O2S/c9-8(10,11)15-4-2-1-3-6(5(4)14)16-7(12)13-3/h1-2,14H,(H2,12,13)", "smiles": "c1cc(c(c2c1[nH]c(=N)s2)O)OC(F)(F)F"}, {"compound_id": 3434226, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-ETHOXY-N-ETHYL-1,4-DIMETHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "OKUWLBJIDKQWBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClN4O3/c1-5-21(11-13-7-8-14(18)19-10-13)17-16(22(23)24)12(3)9-15(20(17)4)25-6-2/h7-8,10,12,15H,5-6,9,11H2,1-4H3", "smiles": "CCOC1CC(C)C(=C(N(CC)Cc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3203192, "pref_name": "4-OXO-4-(PROPYLAMINO)ISOCROTONIC ACID", "inchikey": "KDUIBZJVAXYHPY-ARJAWSKDSA-N", "inchi": "InChI=1/C7H11NO3/c1-2-5-8-6(9)3-4-7(10)11/h3-4H,2,5H2,1H3,(H,8,9)(H,10,11)", "smiles": "O=C(O)C=CC(=O)NCCC"}, {"compound_id": 3433159, "pref_name": "AUROVERTIN D", "inchikey": "UKPVUEBWITXZRF-NSOXFLKJSA-N", "inchi": "InChI=1S/C25H32O9/c1-14-17(32-20(28)13-19(14)30-6)11-9-7-8-10-12-18-21(29)24(4)23(31-16(3)27)25(5,33-18)22(34-24)15(2)26/h7-13,15,18,21-23,26,29H,1-6H3/b8-7+,11-9+,12-10+/t15-,18?,21?,22?,23?,24?,25?/m0/s1", "smiles": "COC1=CC(=O)OC(=C1C)\\C=C\\C=C\\C=C\\C2OC3(C)C(OC(C)(C2O)C3OC(=O)C)[C@H](C)O"}, {"compound_id": 3249522, "pref_name": "(Z)-HEX-3-ENYL 4-OXOVALERATE", "inchikey": "WVABNTSULPSDJL-PLNGDYQASA-N", "inchi": "InChI=1/C11H18O3/c1-3-4-5-6-9-14-11(13)8-7-10(2)12/h4-5H,3,6-9H2,1-2H3", "smiles": "O=C(OCCC=CCC)CCC(=O)C"}, {"compound_id": 3450781, "pref_name": "N'-((CYANOIMINO)METHYL)-N-ETHYL-2-(1-PHENYLETHYLIDENE)HYDRAZINECARBOXIMIDAMIDE", "inchikey": "BUFXGEALHRNNKY-WOJGMQOQSA-N", "inchi": "InChI=1S/C13H16N6/c1-3-16-13(17-10-15-9-14)19-18-11(2)12-7-5-4-6-8-12/h4-8,10H,3H2,1-2H3,(H2,15,16,17,19)/b18-11+", "smiles": "CCN\\C(=N/C=N/C#N)\\N\\N=C(/C)\\c1ccccc1"}, {"compound_id": 3198194, "pref_name": "2,2'-((3-(DODECYLOXY)PROPYL)IMINO)BISETHANOL", "inchikey": "RUDHWNPRHPXUGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41NO3/c1-2-3-4-5-6-7-8-9-10-11-18-23-19-12-13-20(14-16-21)15-17-22/h21-22H,2-19H2,1H3", "smiles": "CCCCCCCCCCCCOCCCN(CCO)CCO"}, {"compound_id": 3259498, "pref_name": "PERFLUOROOCTANAMIDE", "inchikey": "UGMUDSKJLAUMTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2F15NO/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H2,24,25)", "smiles": "NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3258504, "pref_name": "BIS(METHYLCYCLOHEXYL) PHTHALATE", "inchikey": "LBKFHGHXATXEBY-UHFFFAOYSA-N", "inchi": "InChI=1/C22H30O4/c1-21(13-7-3-8-14-21)25-19(23)17-11-5-6-12-18(17)20(24)26-22(2)15-9-4-10-16-22/h5-6,11-12H,3-4,7-10,13-16H2,1-2H3", "smiles": "O=C(OC1(C)CCCCC1)C=2C=CC=CC2C(=O)OC3(C)CCCCC3"}, {"compound_id": 3251246, "pref_name": "2-BUTENOIC ACID, [1,1'-BICYCLOPENTYL]-2-YL ESTER", "inchikey": "IBCFURUUOKXNFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-2-6-14(15)16-13-10-5-9-12(13)11-7-3-4-8-11/h2,6,11-13H,3-5,7-10H2,1H3", "smiles": "C/C=C/C(=O)OC1CCCC1C2CCCC2"}, {"compound_id": 3194088, "pref_name": "2-CARBAMOYL-3,5,6-TRICHLORO-4-CYANOBENZENESULFONIC ACID", "inchikey": "JNMMKKYUIIQPDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3Cl3N2O4S/c9-4-2(1-12)5(10)6(11)7(18(15,16)17)3(4)8(13)14/h(H2,13,14)(H,15,16,17)", "smiles": "NC(=O)c1c(Cl)c(C#N)c(Cl)c(Cl)c1S(O)(=O)=O"}, {"compound_id": 2123091, "pref_name": "ATOMOXETINE HYDROCHLORIDE", "inchikey": "LUCXVPAZUDVVBT-UNTBIKODSA-N", "inchi": "InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1", "smiles": "CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl"}, {"compound_id": 3430359, "pref_name": "N-BENZYL-2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "STQCNLNBMACVIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3O2S/c1-28(26,27)15-9-7-14(8-10-15)18-24-16(19(20,21)22)11-17(25-18)23-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,24,25)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NCc3ccccc3)cc(n2)C(F)(F)F"}, {"compound_id": 3429693, "pref_name": "6-HYDROXYCOUMARIN", "inchikey": "CJIJXIFQYOPWTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10H", "smiles": "Oc1ccc2OC(=O)C=Cc2c1"}, {"compound_id": 3243544, "pref_name": "5-CHLORO-2-((4-CHLOROPHENYL)THIO)-N,N-DIMETHYL-4-NITROANILINE", "inchikey": "LWXFXDYOFMAQPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12Cl2N2O2S/c1-17(2)13-7-11(16)12(18(19)20)8-14(13)21-10-5-3-9(15)4-6-10/h3-8H,1-2H3", "smiles": "CN(C)c1c(Sc2ccc(Cl)cc2)cc(c(Cl)c1)[N+](=O)[O-]"}, {"compound_id": 3430149, "pref_name": "2-(2-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "YKHKBRPEVZLBBQ-XHPQRKPJSA-N", "inchi": "InChI=1S/C20H17ClF3N3O2S/c1-27-14(10-18(28)25-12-3-6-15(29-2)7-4-12)11-30-19(27)26-13-5-8-17(21)16(9-13)20(22,23)24/h3-9,11H,10H2,1-2H3,(H,25,28)/b26-19-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(Cl)c(c3)C(F)(F)F)\\N2C)cc1"}, {"compound_id": 3257362, "pref_name": "TRIBUTYLTIN HYDROXIDE", "inchikey": "GMVHICBNQJYKSP-UHFFFAOYSA-M", "inchi": "InChI=1/3C4H9.H2O.Sn/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H2;/q;;;;+1/p-1/rC12H27Sn.H2O/c1-4-7-10-13(11-8-5-2)12-9-6-3;/h4-12H2,1-3H3;1H2/q+1;/p-1", "smiles": "[OH-].CCCC[Sn+](CCCC)CCCC"}, {"compound_id": 3238562, "pref_name": "PROPANE, 2-(2-METHOXYETHOXY)-2-METHYL-", "inchikey": "FQQBAHSCHMASLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O2/c1-7(2,3)9-6-5-8-4/h5-6H2,1-4H3", "smiles": "COCCOC(C)(C)C"}, {"compound_id": 3442053, "pref_name": "1-SEC-BUTYL-3-(HYDROXY(4-ISOPROPOXYPHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "OGIKBPJTZDBYIT-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H23NO4/c1-5-12(4)19-10-15(20)16(18(19)22)17(21)13-6-8-14(9-7-13)23-11(2)3/h6-9,11-12,21H,5,10H2,1-4H3/b17-16-", "smiles": "CCC(C)N1CC(=O)\\C(=C(\\O)/c2ccc(OC(C)C)cc2)\\C1=O"}, {"compound_id": 3200931, "pref_name": "METHYL 3-OXO-3-PHENYLPROPIONATE", "inchikey": "WRGLZAJBHUOPFO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O3/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6H,7H2,1H3", "smiles": "O=C(OC)CC(=O)C=1C=CC=CC1"}, {"compound_id": 3227555, "pref_name": "2-(3-THIENYL)PYRIDINE", "inchikey": "MINKMXOCFYGGKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NS/c1-2-5-10-9(3-1)8-4-6-11-7-8/h1-7H", "smiles": "s1ccc(c1)c1ncccc1"}, {"compound_id": 3233462, "pref_name": "PHENYL A-D-MANNOPYRANOSIDE", "inchikey": "NEZJDVYDSZTRFS-GCHJQGSQSA-N", "inchi": "InChI=1/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2", "smiles": "OC[C@H]1O[C@H](Oc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3455762, "pref_name": "(+/-)-REL-(1S,3AS,4S,6AR)-4-(2,6-DIMETHOXYPHENOXY)-1-(5-HYDROXY-2-METHOXYPHENYL)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "CTHZSAFLAXYHKF-MLCUKSTJSA-N", "inchi": "InChI=1S/C21H24O8/c1-24-15-8-7-12(22)9-13(15)18-14-10-27-20(21(14,23)11-28-18)29-19-16(25-2)5-4-6-17(19)26-3/h4-9,14,18,20,22-23H,10-11H2,1-3H3/t14-,18-,20+,21-/m1/s1", "smiles": "COc1cccc(OC)c1O[C@@H]2OC[C@@H]3[C@H](OC[C@]23O)c4cc(O)ccc4OC"}, {"compound_id": 3244528, "pref_name": "2,6-DIAMINOHEPTANEDIOIC ACID", "inchikey": "GMKMEZVLHJARHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)", "smiles": "C(CC(C(=O)O)N)CC(C(=O)O)N"}, {"compound_id": 3434077, "pref_name": "3-MESITYL-2-OXO-1-OXASPIRO[4.4]NON-3-EN-4-YL PHENYL OXALATE", "inchikey": "GRFHMUQJTPGAEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24O6/c1-15-13-16(2)19(17(3)14-15)20-21(25(31-22(20)26)11-7-8-12-25)30-24(28)23(27)29-18-9-5-4-6-10-18/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)C(=O)Oc3ccccc3)C4(CCCC4)OC2=O)c(C)c1"}, {"compound_id": 3444922, "pref_name": "4-(5-(4-FLUOROPHENYL)-4-ISOTHIOCYANATO-8,8-DIMETHYL-6-OXO-6,7,8,9-TETRAHYDROPYRIMIDO[4,5-B]QUINOLIN-10(5H)-YL)BENZENESULFONAMIDE", "inchikey": "AKYQUIIXHGBZMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22FN5O3S2/c1-26(2)11-19-22(20(33)12-26)21(15-3-5-16(27)6-4-15)23-24(31-14-36)29-13-30-25(23)32(19)17-7-9-18(10-8-17)37(28,34)35/h3-10,13,21H,11-12H2,1-2H3,(H2,28,34,35)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(c3ccc(cc3)S(=O)(=O)N)c4ncnc(N=C=S)c4C2c5ccc(F)cc5"}, {"compound_id": 3253696, "pref_name": "N-(N-FORMYL-L-A-ASPARTYL)-3-PHENYL-L-ALANINE", "inchikey": "WYYUBJAMROQJSF-QWRGUYRKSA-N", "inchi": "InChI=1/C14H16N2O6/c17-8-15-10(7-12(18)19)13(20)16-11(14(21)22)6-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)", "smiles": "O=CNC(C(=O)NC(C(=O)O)CC=1C=CC=CC1)CC(=O)O"}, {"compound_id": 2320308, "pref_name": "IBUFENAC", "inchikey": "CYWFCPPBTWOZSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)", "smiles": "CC(C)Cc1ccc(CC(=O)O)cc1"}, {"compound_id": 3449769, "pref_name": "O-ETHYL-N-(3-(4-PHENOXYPHENOXY)PROPYL)HYDROXYLAMINE", "inchikey": "SBHPEUWRJADCDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO3/c1-2-20-18-13-6-14-19-15-9-11-17(12-10-15)21-16-7-4-3-5-8-16/h3-5,7-12,18H,2,6,13-14H2,1H3", "smiles": "CCONCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3258731, "pref_name": "N-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)BENZYLOXYCARBONYLOXY] SUCCINIMIDE", "inchikey": "XLFQCGUSTBBBAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F13NO5/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)8-7-10-1-3-11(4-2-10)9-38-14(37)39-34-12(35)5-6-13(34)36/h1-4H,5-9H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(COC(=O)ON2C(=O)CCC2=O)C=C1"}, {"compound_id": 3253866, "pref_name": "2,3-DIHYDROXYPROPYL 4-HYDROXYBENZOATE", "inchikey": "BJLWPNKOAQTBGT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O5/c11-5-9(13)6-15-10(14)7-1-3-8(12)4-2-7/h1-4,9,11-13H,5-6H2", "smiles": "O=C(OCC(O)CO)C1=CC=C(O)C=C1"}, {"compound_id": 3443560, "pref_name": "ETHYL 2-(4-L(-)3,4 TRANS-2,2-DIMETHYL-3-PHENYL-7-METHOXYCHROMAN-4-YL)-PHENOXY-PROPANOATE ", "inchikey": "IZSCAYSAKPOQSZ-CACGZCQESA-N", "inchi": "InChI=1S/C29H32O5/c1-6-32-28(30)19(2)33-22-14-12-20(13-15-22)26-24-17-16-23(31-5)18-25(24)34-29(3,4)27(26)21-10-8-7-9-11-21/h7-19,26-27H,6H2,1-5H3/t19?,26-,27+/m1/s1", "smiles": "CCOC(=O)C(C)Oc1ccc(cc1)[C@H]2[C@H](c3ccccc3)C(C)(C)Oc4cc(OC)ccc24"}, {"compound_id": 3453103, "pref_name": "4-[4-({4-CHLOROPHENYL}{PHENYL}METHYL)PIPERZIN-1-YL]METHYL-2-[2-(2-METHYLPHENOXY-METHYL)PHENYL]-[1,3]-THIAZOLE", "inchikey": "HHCSUPLQKOVQOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H34ClN3OS/c1-26-9-5-8-14-33(26)40-24-29-12-6-7-13-32(29)35-37-31(25-41-35)23-38-19-21-39(22-20-38)34(27-10-3-2-4-11-27)28-15-17-30(36)18-16-28/h2-18,25,34H,19-24H2,1H3", "smiles": "Cc1ccccc1OCc2ccccc2c3nc(CN4CCN(CC4)C(c5ccccc5)c6ccc(Cl)cc6)cs3"}, {"compound_id": 2129626, "pref_name": "NEOSTIGMINE", "inchikey": "ALWKGYPQUAPLQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1", "smiles": "CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1"}, {"compound_id": 3241459, "pref_name": "3,14,19-TRIHYDROXYCARD-20(22)-ENOLIDE (COROGLAUCIGENIN)", "inchikey": "CDMVQQAHEQVSMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,15-19,24-25,27H,2-9,11-13H2,1H3", "smiles": "C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O)CO"}, {"compound_id": 3262277, "pref_name": "TERT-BUTYL (2-CYANO-1H-PYRROL-1-YL)CARBAMATE", "inchikey": "SXUSNFHKHIJDRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O2/c1-10(2,3)15-9(14)12-13-6-4-5-8(13)7-11/h4-6H,1-3H3,(H,12,14)", "smiles": "CC(C)(C)OC(=O)Nn1cccc1C#N"}, {"compound_id": 3459832, "pref_name": "3-(3-CHLOROPHENYL)-1-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "HNIRTLPJDDPNFR-RUDMXATFSA-N", "inchi": "InChI=1S/C15H10ClNO3/c16-13-3-1-2-11(10-13)4-9-15(18)12-5-7-14(8-6-12)17(19)20/h1-10H/b9-4+", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)\\C=C\\c2cccc(Cl)c2"}, {"compound_id": 3216754, "pref_name": "6-AMINOPHTHALIDE", "inchikey": "ZIJZDNKZJZUROE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4,9H2", "smiles": "Nc1cc2c(COC2=O)cc1"}, {"compound_id": 3254250, "pref_name": "(1A,2\u00df,5\u00df)-4,5-DIMETHYL-2-(2-METHYLPROPEN-1-YL)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "DBKJZSIBBKOBCN-RWMBFGLXSA-N", "inchi": "InChI=1/C13H20O/c1-9(2)5-12-6-10(3)11(4)7-13(12)8-14/h5-6,8,11-13H,7H2,1-4H3", "smiles": "O=CC1CC(C(=CC1C=C(C)C)C)C"}, {"compound_id": 3222580, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-SULFOETHYL ESTER, SODIUM SALT", "inchikey": "DEWNCLAWVNEDHG-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H10O5S/c1-5(2)6(7)11-3-4-12(8,9)10/h1,3-4H2,2H3,(H,8,9,10)", "smiles": "[Na+].CC(=C)C(=O)OCCS(=O)(=O)[O-]"}, {"compound_id": 3447108, "pref_name": "(1R*,3S*,3AS*,7AS*)-3,3A-EPOXY-1-(FURAN-3-YL)-4,4,7A-TRIMETHYL-4,5-DIHYDRO-1H-INDENE-2,6(7H,7AH)-DIONE", "inchikey": "OZMVJRGCBOBIOU-OYNZBZHQSA-N", "inchi": "InChI=1S/C16H18O4/c1-14(2)6-10(17)7-15(3)11(9-4-5-19-8-9)12(18)13-16(14,15)20-13/h4-5,8,11,13H,6-7H2,1-3H3/t11-,13-,15+,16+/m1/s1", "smiles": "CC1(C)CC(=O)C[C@@]2(C)[C@@H](C(=O)[C@H]3O[C@@]123)c4cocc4"}, {"compound_id": 3236006, "pref_name": "PROPYLPARABEN", "inchikey": "QELSKZZBTMNZEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3", "smiles": "CCCOC(=O)c1ccc(O)cc1"}, {"compound_id": 3227526, "pref_name": "3,4-DIBROMO-5-HYDROXYFURAN-2(5H)-ONE", "inchikey": "PKDBSOOYVOEUQR-UHFFFAOYSA-N", "inchi": "InChI=1/C4H2Br2O3/c5-1-2(6)4(8)9-3(1)7/h3,7H", "smiles": "O=C1OC(O)C(Br)=C1Br"}, {"compound_id": 3237929, "pref_name": "3,3'-DIMETHOXYBENZIDINE-4,4'-DIISOCYANATE", "inchikey": "QZWKEPYTBWZJJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3", "smiles": "COC1=C(C=CC(=C1)C1=CC(OC)=C(C=C1)N=C=O)N=C=O;COC1=CC(=CC=C1N=C=O)C1=CC=C(N=C=O)C(OC)=C1;COc1cc(ccc1N=C=O)c2ccc(N=C=O)c(OC)c2"}, {"compound_id": 3257026, "pref_name": "N,N'-BIS(2-METHOXYETHOXYCARBONYL)-4-METHYL-1,3-PHENYLENEDIAMINE", "inchikey": "KRAWNIRAZIFPLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19)", "smiles": "COCCOC(=O)Nc1ccc(C)c(NC(=O)OCCOC)c1"}, {"compound_id": 3248032, "pref_name": "M-XYLENE, 4,6-DINITRO-", "inchikey": "FOWXIRIJHSFCRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3", "smiles": "Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3449018, "pref_name": "3-(BENZO[D][1,3]DIOXOL-5-YL(HYDROXY)METHYL)-1-BENZYLPIPERIDIN-2-ONE", "inchikey": "NIYKVGNJZHJFHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO4/c22-19(15-8-9-17-18(11-15)25-13-24-17)16-7-4-10-21(20(16)23)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16,19,22H,4,7,10,12-13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccc4OCOc4c3"}, {"compound_id": 3435306, "pref_name": "NAPHTHALEN-1-YL-ACETIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "OMLYONFXULHXKH-VHCCWIOHSA-N", "inchi": "InChI=1S/C33H28O8/c1-36-27-12-21(30-24-15-26-25(39-17-40-26)11-20(24)10-22-16-38-33(35)31(22)30)13-28(37-2)32(27)41-29(34)14-19-8-5-7-18-6-3-4-9-23(18)19/h3-9,11-13,15,22,30-31H,10,14,16-17H2,1-2H3/t22-,30+,31-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC(=O)Cc2cccc3ccccc23)[C@H]4[C@@H]5[C@H](COC5=O)Cc6cc7OCOc7cc46"}, {"compound_id": 3435074, "pref_name": "N-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-2-HYDROXYCYCLOHEPTANE-1-SULFONAMIDE", "inchikey": "JSGSCRWSGFLCOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClF3NO3S/c15-9-6-7-11(10(8-9)14(16,17)18)19-23(21,22)13-5-3-1-2-4-12(13)20/h6-8,12-13,19-20H,1-5H2", "smiles": "OC1CCCCCC1S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F"}, {"compound_id": 3213241, "pref_name": "2-PHENYLHEX-2-ENAL", "inchikey": "LYAVRIBWJOVBLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-10H,2-3H2,1H3", "smiles": "O=CC(=CCCC)C=1C=CC=CC1"}, {"compound_id": 3247736, "pref_name": "1-PROPANAMINE, 3,3'-[1,4-BUTANEDIYLBIS(OXY)]BIS-", "inchikey": "YOOSAIJKYCBPFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2O2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h1-12H2", "smiles": "NCCCOCCCCOCCCN"}, {"compound_id": 3244693, "pref_name": "NIGERICIN", "inchikey": "DANUORFCFTYTSZ-SJSJOXFOSA-N", "inchi": "InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1", "smiles": "C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC"}, {"compound_id": 3429326, "pref_name": "1-CYCLOHEXYL-2-(4-((4,4'-DICHLOROBIPHENYL-2-YL)METHOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "CRRUDWMTYYAPJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H28Cl2N2O3/c34-25-11-6-21(7-12-25)29-16-13-26(35)18-24(29)20-40-28-14-8-22(9-15-28)32-36-30-19-23(33(38)39)10-17-31(30)37(32)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,38,39)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4cc(Cl)ccc4c5ccc(Cl)cc5)cc3)n2C6CCCCC6"}, {"compound_id": 3253151, "pref_name": "10,11-DIHYDRO-5H-DIBENZO[A,D]CYCLOHEPTEN-10-YLAMMONIUM CHLORIDE", "inchikey": "WDGQNNMGINPRQL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15N.ClH/c16-15-10-12-6-2-1-5-11(12)9-13-7-3-4-8-14(13)15;/h1-8,15H,9-10,16H2;1H", "smiles": "[Cl-].C=1C=CC2=C(C1)CC=3C=CC=CC3C([NH3+])C2"}, {"compound_id": 3225735, "pref_name": "ACEPROMETAZINE", "inchikey": "XLOQNFNTQIRSOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3", "smiles": "CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)C)N(C)C"}, {"compound_id": 3201651, "pref_name": "3,6-DIMETHYL-3-VINYLHEPT-5-EN-2-ONE", "inchikey": "DCDRFQMZVITJAD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-6-11(5,10(4)12)8-7-9(2)3/h6-7H,1,8H2,2-5H3", "smiles": "O=C(C)C(C=C)(C)CC=C(C)C"}, {"compound_id": 3249624, "pref_name": "2,2-BIS{[(3-SULFANYLPROPANOYL)OXY]METHYL}BUTYL 3-SULFANYLPROPANOATE", "inchikey": "IMQFZQVZKBIPCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O6S3/c1-2-15(9-19-12(16)3-6-22,10-20-13(17)4-7-23)11-21-14(18)5-8-24/h22-24H,2-11H2,1H3", "smiles": "CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS"}, {"compound_id": 3219093, "pref_name": "3-(5-OXO-1,2-OXAZOL-2(5H)-YL)ALANINE", "inchikey": "BDHFFHBFJUZSBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)", "smiles": "C1=CN(OC1=O)CC(C(=O)O)N"}, {"compound_id": 3208497, "pref_name": "A-CYANO-3-PHENOXYBENZYL [1R-[1A(R*),3A]]-3-(2,2-DICHLOROVINYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE", "inchikey": "KAATUXNTWXVJKI-BJLQDIEVSA-N", "inchi": "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20-/m0/s1", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2"}, {"compound_id": 3197562, "pref_name": "2-{[4-(2-HYDROXYPROPAN-2-YL)CYCLOHEXYL]FORMAMIDO}-3-PHENYLPROPANOIC ACID", "inchikey": "IUMHIIXPABZGRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO4/c1-19(2,24)15-10-8-14(9-11-15)17(21)20-16(18(22)23)12-13-6-4-3-5-7-13/h3-7,14-16,24H,8-12H2,1-2H3,(H,20,21)(H,22,23)", "smiles": "CC(C)(C1CCC(CC1)C(=NC(Cc1ccccc1)C(=O)O)O)O"}, {"compound_id": 3232891, "pref_name": "SODIUM 4-ANILINO-6-[(5-CHLORO-2-HYDROXY-3-NITROPHENYL)AZO]-5-HYDROXYNAPHTHALENE-1-SULPHONATE", "inchikey": "OTVNMLPCLVECIS-UHFFFAOYSA-M", "inchi": "InChI=1/C22H15ClN4O7S.Na/c23-12-10-17(21(28)18(11-12)27(30)31)26-25-16-7-6-14-19(35(32,33)34)9-8-15(20(14)22(16)29)24-13-4-2-1-3-5-13;/h1-11,24,28-29H,(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C=1C=C(Cl)C=C(N=NC=2C=CC3=C(C=CC(NC=4C=CC=CC4)=C3C2O)S(=O)(=O)[O-])C1O"}, {"compound_id": 3249059, "pref_name": "1,1'-AZOBIS(1-METHYLPROPYL) DIACETATE", "inchikey": "ATFXTFMLMZLRII-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22N2O4/c1-7-11(5,17-9(3)15)13-14-12(6,8-2)18-10(4)16/h7-8H2,1-6H3", "smiles": "O=C(OC(N=NC(OC(=O)C)(C)CC)(C)CC)C"}, {"compound_id": 3217658, "pref_name": "A,2,2,3-TETRAMETHYLCYCLOPENT-3-ENE-1-BUTYRALDEHYDE", "inchikey": "QLWDKMHMOKIPHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,9-10,12H,5,7-8H2,1-4H3", "smiles": "O=CC(C)CCC1CC=C(C)C1(C)C"}, {"compound_id": 3253319, "pref_name": "4-BROMO-2,6-DI-TERT-BUTYLPHENOL", "inchikey": "SSQQUEKFNSJLKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21BrO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3", "smiles": "CC(C)(C)c1cc(Br)cc(c1O)C(C)(C)C"}, {"compound_id": 3456604, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(4-CHLOROPHENYL)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "BDTPLLGLVVHRID-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN2OS/c1-13-12-24(19(25)18(13)14-8-10-15(22)11-9-14)21(2,3)20-23-16-6-4-5-7-17(16)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccc(Cl)cc4"}, {"compound_id": 3235855, "pref_name": "2-(2-HYDROXY-2-METHYLPROPYLIDENE)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "GWKHZXGRPBDDKT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O2/c1-11(2,13)7-9-5-3-4-6-10(9)8-12/h3,5,7-8,10,13H,4,6H2,1-2H3", "smiles": "O=CC1C(C=CCC1)=CC(O)(C)C"}, {"compound_id": 3226346, "pref_name": "MORFAMQUAT DICHLORIDE", "inchikey": "LVPGGWVHPIAEMC-UHFFFAOYSA-L", "inchi": "InChI=1/C26H36N4O4.2ClH/c1-19-15-33-16-20(2)29(19)25(31)13-27-9-5-23(6-10-27)24-7-11-28(12-8-24)14-26(32)30-21(3)17-34-18-22(30)4;;/h5-12,19-22H,13-18H2,1-4H3;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].O=C(N1C(C)COCC1C)C[N+]2=CC=C(C=C2)C=3C=C[N+](=CC3)CC(=O)N4C(C)COCC4C"}, {"compound_id": 3428422, "pref_name": "N-(4'-((3-BUTYL-5-OXO-1-(5-PROPIONAMIDO-2-(TRIFLUOROMETHYL)PHENYL)-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYL)-2-FLUOROBENZAMIDE ", "inchikey": "JSIOYLLLTSFGGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H32F5N5O5S/c1-3-5-14-32-43-46(30-20-24(42-33(47)4-2)17-18-27(30)36(39,40)41)35(49)45(32)21-23-16-15-22(19-29(23)38)25-10-7-9-13-31(25)52(50,51)44-34(48)26-11-6-8-12-28(26)37/h6-13,15-20H,3-5,14,21H2,1-2H3,(H,42,47)(H,44,48)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4F)c5cc(NC(=O)CC)ccc5C(F)(F)F"}, {"compound_id": 3260275, "pref_name": "1-(2,6-DIHYDROXY-4-METHOXYPHENYL)-3-(4-METHOXYPHENYL)PROPAN-1-ONE", "inchikey": "VVDZZNWYISOIDK-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-4,6-7,9-10,19-20H,5,8H2,1-2H3", "smiles": "O=C(C=1C(O)=CC(OC)=CC1O)CCC2=CC=C(OC)C=C2"}, {"compound_id": 3457793, "pref_name": "2-AMINO-5-OXO-5-(4-OXO-2-PHENYLQUINAZOLIN-3(4H)-YL)PENTANOIC ACID", "inchikey": "FLUTYZVCPSNKMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N3O4/c20-14(19(25)26)10-11-16(23)22-17(12-6-2-1-3-7-12)21-15-9-5-4-8-13(15)18(22)24/h1-9,14H,10-11,20H2,(H,25,26)", "smiles": "NC(CCC(=O)N1C(=O)c2ccccc2N=C1c3ccccc3)C(=O)O"}, {"compound_id": 3427144, "pref_name": "2-BUTYL-6-CHLORO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-BENZOIMIDAZOLE ", "inchikey": "XNZZGHBVCUYCRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23ClN6/c1-2-3-8-24-27-22-14-13-19(26)15-23(22)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15H,2-3,8,16H2,1H3,(H,28,29,30,31)", "smiles": "CCCCc1nc2ccc(Cl)cc2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3203168, "pref_name": "1-(4-AMINOPHENYL)-2,2,2-TRIFLUOROETHAN-1-ONE", "inchikey": "GHGLSQSKVJUUNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F3NO/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4H,12H2", "smiles": "O=C(C1=CC=C(N)C=C1)C(F)(F)F"}, {"compound_id": 3243807, "pref_name": "PHENYL(TRIDECAFLUOROHEXYL)IODANIUM TRIFLUOROMETHANESULFONATE", "inchikey": "GGWYKYDTNLXUMF-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H5F13I/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26-6-4-2-1-3-5-6/h1-5H/q+1", "smiles": "[O-]S(=O)(=O)C(F)(F)F.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[I+]C1=CC=CC=C1"}, {"compound_id": 3246753, "pref_name": "1-OCTANESULFONYL CHLORIDE, 3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUORO-", "inchikey": "NDBZVZPOTNLWLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4ClF13O2S/c9-25(23,24)2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(Cl)(=O)=O"}, {"compound_id": 3227565, "pref_name": "1-DECANAMINIUM, N-DECYL-N,N-DIMETHYL-, CHLORIDE (1:1)", "inchikey": "RUPBZQFQVRMKDG-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC"}, {"compound_id": 3216508, "pref_name": "1,10-DECANEDIOL", "inchikey": "FOTKYAAJKYLFFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,1-10H2", "smiles": "C(CCCCCO)CCCCO"}, {"compound_id": 3449899, "pref_name": "RAC-(E)-2-(2-((1-(4-CHLOROPHENYL)PROPYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "YDROQQWUVQBAED-PTGBLXJZSA-N", "inchi": "InChI=1S/C20H23ClN2O3/c1-4-18(14-9-11-16(21)12-10-14)23-26-13-15-7-5-6-8-17(15)19(25-3)20(24)22-2/h5-12,19H,4,13H2,1-3H3,(H,22,24)/b23-18+", "smiles": "CC\\C(=N/OCc1ccccc1C(OC)C(=O)NC)\\c2ccc(Cl)cc2"}, {"compound_id": 3211604, "pref_name": "17\u00df,19-DIHYDROXYANDROST-4-EN-3-ONE 17-BENZOATE", "inchikey": "OSPYUOYEOOYDPK-NVRZZMOUSA-N", "inchi": "InChI=1/C26H32O4/c1-25-13-12-22-20(8-7-18-15-19(28)11-14-26(18,22)16-27)21(25)9-10-23(25)30-24(29)17-5-3-2-4-6-17/h2-6,15,20-23,27H,7-14,16H2,1H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(=O)CCC4(CO)C3CCC12C)C=5C=CC=CC5"}, {"compound_id": 3195400, "pref_name": "FORMIC ACID, HEPTYL ESTER", "inchikey": "XEAMDSXSXYAICO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3", "smiles": "CCCCCCCOC=O"}, {"compound_id": 3227058, "pref_name": "TRANSFLUTHRIN", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "inchi": "InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F"}, {"compound_id": 3427916, "pref_name": "4-(8-FLUORO-7-METHYL-3-(TRIFLUOROMETHYL)ISOTHIOCHROMENO[4,3-C]PYRAZOL-1(5H)-YL)BENZENESULFONAMIDE ", "inchikey": "DADHJCHABCTJSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F4N3O2S2/c1-9-6-10-8-28-16-15(13(10)7-14(9)19)25(24-17(16)18(20,21)22)11-2-4-12(5-3-11)29(23,26)27/h2-7H,8H2,1H3,(H2,23,26,27)", "smiles": "Cc1cc2CSc3c(c2cc1F)n(nc3C(F)(F)F)c4ccc(cc4)S(=O)(=O)N"}, {"compound_id": 3202199, "pref_name": "HEXACHLORONAPTHALENE (PCN 67)", "inchikey": "XZLJCGGEQLNWDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H2Cl6/c11-5-1-3-4(8(14)9(5)15)2-6(12)10(16)7(3)13/h1-2H", "smiles": "ClC1=C(Cl)C(Cl)=CC2=C(Cl)C(Cl)=C(Cl)C=C21"}, {"compound_id": 3432144, "pref_name": "2-ETHYLHEXYL 2-(2,4-DICHLOROPHENOXY)ACETATE ", "inchikey": "QZSFJRIWRPJUOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22Cl2O3/c1-3-5-6-12(4-2)10-21-16(19)11-20-15-8-7-13(17)9-14(15)18/h7-9,12H,3-6,10-11H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 2127194, "pref_name": "LEVOSULPIRIDE", "inchikey": "BGRJTUBHPOOWDU-NSHDSACASA-N", "inchi": "InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1", "smiles": "CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC"}, {"compound_id": 3452512, "pref_name": "3-(2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)ACETAMIDO)-4-CHLOROBENZOIC ACID", "inchikey": "QIMKQUQMOYMFRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O3S/c17-10-6-5-9(15(22)23)7-13(10)18-14(21)8-24-16-19-11-3-1-2-4-12(11)20-16/h1-7H,8H2,(H,18,21)(H,19,20)(H,22,23)", "smiles": "OC(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3[nH]2)c1"}, {"compound_id": 3219446, "pref_name": "BIS(2,3-EPOXYPROPYL) 3,4,5,6-TETRABROMOPHTHALATE", "inchikey": "FQFKYMNKPKSKMX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10Br4O6/c15-9-7(13(19)23-3-5-1-21-5)8(10(16)12(18)11(9)17)14(20)24-4-6-2-22-6/h5-6H,1-4H2", "smiles": "O=C(OCC1OC1)C=2C(Br)=C(Br)C(Br)=C(Br)C2C(=O)OCC3OC3"}, {"compound_id": 3447541, "pref_name": "5-((2-(MORPHOLINE-4-CARBONYL)HYDRAZONO)METHYL)BENZO[C][1,2,5]OXADIAZOLE 1-OXIDE", "inchikey": "LLWDKHZVCYBTGZ-MDWZMJQESA-N", "inchi": "InChI=1S/C12H13N5O4/c18-12(16-3-5-20-6-4-16)14-13-8-9-1-2-11-10(7-9)15-21-17(11)19/h1-2,7-8H,3-6H2,(H,14,18)/b13-8+", "smiles": "[O-][n+]1onc2cc(\\C=N\\NC(=O)N3CCOCC3)ccc12"}, {"compound_id": 3213568, "pref_name": "PROPANE, 1-(CHLOROMETHOXY)-2-METHYL-", "inchikey": "RRRBNCDKPVHUNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11ClO/c1-5(2)3-7-4-6/h5H,3-4H2,1-2H3", "smiles": "CC(C)COCCl"}, {"compound_id": 2321146, "pref_name": "METHENAMINE", "inchikey": "VKYKSIONXSXAKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2", "smiles": "C1N2CN3CN1CN(C2)C3"}, {"compound_id": 3427275, "pref_name": "2,2,2-TRIFLUORO-1-PHENYL-ETHANONE ", "inchikey": "KZJRKRQSDZGHEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H", "smiles": "FC(F)(F)C(=O)c1ccccc1"}, {"compound_id": 3262114, "pref_name": "TOLUIDINE BLUE", "inchikey": "RQNADZJRELIICT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3/q+1", "smiles": "CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1"}, {"compound_id": 3245695, "pref_name": "N-(1,3-DIMETHYLBUTYL)-N'-(P-TOLYL)BENZENE-P-DIAMINE", "inchikey": "BRHHHNJIRNMRFM-UHFFFAOYSA-N", "inchi": "InChI=1/C19H26N2/c1-14(2)13-16(4)20-17-9-11-19(12-10-17)21-18-7-5-15(3)6-8-18/h5-12,14,16,20-21H,13H2,1-4H3", "smiles": "C=1C=C(C=CC1NC2=CC=C(C=C2)C)NC(C)CC(C)C"}, {"compound_id": 3218591, "pref_name": "SODIUM 4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]TOLUENE-3-SULPHONATE", "inchikey": "FWMYYRQSLCZOOL-UHFFFAOYSA-M", "inchi": "InChI=1/C10H8Cl2N4O3S.Na/c1-5-2-3-6(7(4-5)20(17,18)19)13-10-15-8(11)14-9(12)16-10;/h2-4H,1H3,(H,17,18,19)(H,13,14,15,16);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(=CC=C1NC=2N=C(Cl)N=C(Cl)N2)C"}, {"compound_id": 3239364, "pref_name": "PHOSPHONIC ACID, METHYL-, DIPHENYL ESTER", "inchikey": "HPUPGAFDTWIMBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13O3P/c1-17(14,15-12-8-4-2-5-9-12)16-13-10-6-3-7-11-13/h2-11H,1H3", "smiles": "CP(=O)(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3448444, "pref_name": "5-((2-(2-(BUT-2-YNYLTHIO)-1-NITROETHYLIDENE)IMIDAZOLIDIN-1-YL)METHYL)-2-CHLOROPYRIDINE", "inchikey": "PVVHQZHSZFTJFV-FYWRMAATSA-N", "inchi": "InChI=1S/C15H17ClN4O2S/c1-2-3-8-23-11-13(20(21)22)15-17-6-7-19(15)10-12-4-5-14(16)18-9-12/h4-5,9,17H,6-8,10-11H2,1H3/b15-13+", "smiles": "CC#CCSC\\C(=C/1\\NCCN1Cc2ccc(Cl)nc2)\\[N+](=O)[O-]"}, {"compound_id": 3249761, "pref_name": "3-[4-(DIETHYLAMINO)PHENYL]-3-(1-ETHYL-2-METHYL-1H-INDOL-3-YL)PHTHALIDE", "inchikey": "HOUWRQXIBSGOHF-UHFFFAOYSA-N", "inchi": "InChI=1/C29H30N2O2/c1-5-30(6-2)22-18-16-21(17-19-22)29(25-14-10-8-12-23(25)28(32)33-29)27-20(4)31(7-3)26-15-11-9-13-24(26)27/h8-19H,5-7H2,1-4H3", "smiles": "O=C1OC(C2=CC=C(C=C2)N(CC)CC)(C=3C=CC=CC13)C=4C=5C=CC=CC5N(C4C)CC"}, {"compound_id": 3233080, "pref_name": "4-IMIDAZOLIDINONE, 1-ETHYL-3-METHYL-2-THIOXO-", "inchikey": "HJARDFLUMLJZDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2OS/c1-3-8-4-5(9)7(2)6(8)10/h3-4H2,1-2H3", "smiles": "CCN1CC(=O)N(C)C1=S"}, {"compound_id": 3242947, "pref_name": "NEFLUMOZIDE", "inchikey": "VEUGOXRZHKYDED-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28)", "smiles": "c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)CCCc4c5ccc(cc5on4)F"}, {"compound_id": 3208312, "pref_name": "2-(4-ISOBUTYLPHENYL)PROPIONALDEHYDE", "inchikey": "DMZVZANOMJGHKO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,9-11H,8H2,1-3H3", "smiles": "O=CC(C1=CC=C(C=C1)CC(C)C)C"}, {"compound_id": 3241889, "pref_name": "PYRIMIDINE, 2-AMINO-4-METHYL-", "inchikey": "GHCFWKFREBNSPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3/c1-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)", "smiles": "CC1=NC(=NC=C1)N"}, {"compound_id": 3199287, "pref_name": "4-METHOXY-6-(2-(4-METHOXYPHENYL)ETHYL)SALICYLIC ACID", "inchikey": "QTSHPXKETKYZMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O5/c1-21-13-7-4-11(5-8-13)3-6-12-9-14(22-2)10-15(18)16(12)17(19)20/h4-5,7-10,18H,3,6H2,1-2H3,(H,19,20)", "smiles": "COc1ccc(CCc2c(C(=O)O)c(O)cc(OC)c2)cc1"}, {"compound_id": 3242800, "pref_name": "PERFLUORO(3-ETHYL-2,3-DIMETHYLPENTANE)", "inchikey": "NNZABWQPYXLJGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F20/c10-2(6(18,19)20,7(21,22)23)1(5(15,16)17,3(11,12)8(24,25)26)4(13,14)9(27,28)29", "smiles": "FC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3254187, "pref_name": "N,N-DIETHYLETHANOLAMINE", "inchikey": "BFSVOASYOCHEOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3", "smiles": "CCN(CC)CCO"}, {"compound_id": 3227344, "pref_name": "ESTRA-1,3,5(10)-TRIENE-3,17\u00df-DIOL DIHEPTANOATE", "inchikey": "OVAHZPTYWMWNKO-CAHAWPIUSA-N", "inchi": "InChI=1/C32H48O4/c1-4-6-8-10-12-30(33)35-24-15-17-25-23(22-24)14-16-27-26(25)20-21-32(3)28(27)18-19-29(32)36-31(34)13-11-9-7-5-2/h15,17,22,26-29H,4-14,16,18-21H2,1-3H3", "smiles": "O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(OC(=O)CCCCCC)CCC34)CCCCCC"}, {"compound_id": 3197830, "pref_name": "2-[2-[4-(BENZOXAZOL-2-YL)PHENYL]VINYL]-5-METHYLBENZOXAZOLE", "inchikey": "KKDLKBVEHOJWKX-UKTHLTGXSA-N", "inchi": "InChI=1/C23H16N2O2/c1-15-6-12-21-19(14-15)24-22(26-21)13-9-16-7-10-17(11-8-16)23-25-18-4-2-3-5-20(18)27-23/h2-14H,1H3", "smiles": "N1=C(OC=2C=CC(=CC12)C)C=CC3=CC=C(C=C3)C4=NC=5C=CC=CC5O4"}, {"compound_id": 3259084, "pref_name": "BUTANAMIDE, N-(2-METHYLPHENYL)-2-[2-(2-METHYLPHENYL)HYDRAZINYLIDENE]-3-OXO-", "inchikey": "HAQMETIQTWGGHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2/c1-12-8-4-6-10-15(12)19-18(23)17(14(3)22)21-20-16-11-7-5-9-13(16)2/h4-11,20H,1-3H3,(H,19,23)", "smiles": "CC(=O)C(=NNC1=CC=CC=C1C)C(=O)NC1=CC=CC=C1C"}, {"compound_id": 3257588, "pref_name": "ISO-C13 ALCOHOL, 12 EO", "inchikey": "BDRBMDMGIDSVMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H76O13/c1-37(2)11-9-7-5-3-4-6-8-10-13-39-15-17-41-19-21-43-23-25-45-27-29-47-31-33-49-35-36-50-34-32-48-30-28-46-26-24-44-22-20-42-18-16-40-14-12-38/h37-38H,3-36H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 2127424, "pref_name": "MOLINDONE", "inchikey": "KLPWJLBORRMFGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3", "smiles": "CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2"}, {"compound_id": 3251674, "pref_name": "TETRAHYDROFURFURYL NICOTINATE", "inchikey": "RQAITHJHUFFEIV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO3/c13-11(9-3-1-5-12-7-9)15-8-10-4-2-6-14-10/h1,3,5,7,10H,2,4,6,8H2", "smiles": "O=C(OCC1OCCC1)C=2C=NC=CC2"}, {"compound_id": 3454177, "pref_name": "2-(3-((4-CHLOROPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "SAKNBHMYJVVXHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO3/c1-19-17(20)16(21-2)13-5-3-4-12(10-13)11-22-15-8-6-14(18)7-9-15/h3-10,16H,11H2,1-2H3,(H,19,20)", "smiles": "CNC(=O)C(OC)c1cccc(COc2ccc(Cl)cc2)c1"}, {"compound_id": 3249671, "pref_name": "A,B-DIHYDROXYISOBUTYRIC ACID", "inchikey": "DGADNPLBVRLJGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)", "smiles": "CC(O)(CO)C(O)=O"}, {"compound_id": 2125677, "pref_name": "ACEBUTOLOL", "inchikey": "GOEMGAFJFRBGGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)", "smiles": "CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1"}, {"compound_id": 3224239, "pref_name": "ACRYLIC ACID, 2-METHYL-, DODECYL ESTER, POLYMER WITH BUTYL2-PROPENOATE", "inchikey": "YOBYFWCMNQEQLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O2.C7H12O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-3-4-5-6(2)7(8)9/h2,4-14H2,1,3H3;2-5H2,1H3,(H,8,9)", "smiles": "CCCCC(=C)C(O)=O.CCCCCCCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3210562, "pref_name": "PERFLUOROHEPTANOYL FLUORIDE", "inchikey": "XLIFBQWTSCGUEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F14O/c8-1(22)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)21", "smiles": "O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3445708, "pref_name": "2-(NAPHTHALEN-1-YLOXY)-N'-(1-PHENYLETHYLIDENE)ACETOHYDRAZIDE", "inchikey": "WINGOVUZZAEAHK-RCCKNPSSSA-N", "inchi": "InChI=1S/C20H18N2O2/c1-15(16-8-3-2-4-9-16)21-22-20(23)14-24-19-13-7-11-17-10-5-6-12-18(17)19/h2-13H,14H2,1H3,(H,22,23)/b21-15+", "smiles": "C\\C(=N/NC(=O)COc1cccc2ccccc12)\\c3ccccc3"}, {"compound_id": 3200051, "pref_name": "O-BENZYL-3-PHENYL-L-ALANINE TOLUENE-4-SULPHONATE", "inchikey": "ZLZGBBIPWXUQST-RSAXXLAASA-N", "inchi": "InChI=1/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)", "smiles": "Cc1ccc(cc1)S(=O)(=O)O.N[C@@H](Cc2ccccc2)C(=O)OCc3ccccc3"}, {"compound_id": 3227914, "pref_name": "HYDRAZINE, 1-METHYL-1-PHENYL-", "inchikey": "MWOODERJGVWYJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-9(8)7-5-3-2-4-6-7/h2-6H,8H2,1H3", "smiles": "CN(N)c1ccccc1"}, {"compound_id": 3446611, "pref_name": "N-ACETYL-N-(4-(4-CYANOPHENOXY)BENZYL)-1-METHYL-3-PROPYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WRAYWIOCFSWUDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N4O3/c1-4-5-20-14-23(27(3)26-20)24(30)28(17(2)29)16-19-8-12-22(13-9-19)31-21-10-6-18(15-25)7-11-21/h6-14H,4-5,16H2,1-3H3", "smiles": "CCCc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C)n(C)n1"}, {"compound_id": 3459911, "pref_name": "2-AMINO-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-3-CARBONITRILE", "inchikey": "OZCIXLXHBXPEQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O3/c18-8-10-15(19)23-13-7-3-6-12(21)14(13)17(10)9-4-1-2-5-11(9)20-16(17)22/h1-2,4-5H,3,6-7,19H2,(H,20,22)", "smiles": "NC1=C(C#N)C2(C(=O)Nc3ccccc23)C4=C(CCCC4=O)O1"}, {"compound_id": 3260843, "pref_name": "DIHYDROJASMONE", "inchikey": "YCIXWYOBMVNGTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3", "smiles": "CCCCCC1=C(C)CCC1=O"}, {"compound_id": 3440813, "pref_name": "5-(4-BROMO-5-(4-(TRIFLUOROMETHOXY)PHENYL)THIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "PMSWJQIGDFSPGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11BrClF4N3OS/c1-29-19(27-18(28-29)16-13(22)3-2-4-14(16)23)15-9-12(21)17(31-15)10-5-7-11(8-6-10)30-20(24,25)26/h2-9H,1H3", "smiles": "Cn1nc(nc1c2cc(Br)c(s2)c3ccc(OC(F)(F)F)cc3)c4c(F)cccc4Cl"}, {"compound_id": 3213483, "pref_name": "DIMETHYL PHTHALATE", "inchikey": "NIQCNGHVCWTJSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3", "smiles": "COC(=O)C1=CC=CC=C1C(=O)OC"}, {"compound_id": 3216001, "pref_name": "3-AMINOPYRIDINE-2-BUTYRONITRILE", "inchikey": "DYBCZGAECZNGOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11N3/c10-6-2-1-5-9-8(11)4-3-7-12-9/h3-4,7H,1-2,5,11H2", "smiles": "N#CCCCC1=NC=CC=C1N"}, {"compound_id": 3202582, "pref_name": "TRIS(2-HYDROXYETHYL)AMMONIUM (O,P-DICHLOROPHENOXY)ACETATE", "inchikey": "OLHMQEQGSVBLTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6Cl2O3.C6H15NO3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;8-4-1-7(2-5-9)3-6-10/h1-3H,4H2,(H,11,12);8-10H,1-6H2", "smiles": "OCC[NH+](CCO)CCO.[O-]C(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3230067, "pref_name": "TETRAHYDROFURFURYL CINNAMATE", "inchikey": "QCMSQCLNALBZOD-CMDGGOBGSA-N", "inchi": "InChI=1/C14H16O3/c15-14(17-11-13-7-4-10-16-13)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2", "smiles": "O=C(OCC1OCCC1)C=CC=2C=CC=CC2"}, {"compound_id": 3256181, "pref_name": "3,6-DIMETHYL-1-HEPTYN-3-OL", "inchikey": "COWFALGRNJAHKW-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3/t9-/m0/s1", "smiles": "CC(C)CCC(C)(O)C#C"}, {"compound_id": 2320300, "pref_name": "ROVATIRELIN", "inchikey": "WTXWDXWZGJGIHV-URBCHYCLSA-N", "inchi": "InChI=1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)/t9-,10+,12+,13+/m1/s1", "smiles": "C[C@@H]1OC(=O)N[C@@H]1C(=O)N[C@@H](Cc1cscn1)C(=O)N1CCC[C@H]1C"}, {"compound_id": 3241156, "pref_name": "CYCLOHEXANE, TETRADECYL-", "inchikey": "NQAVPKIJZCHUNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20/h20H,2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCC1CCCCC1"}, {"compound_id": 3242645, "pref_name": "9,12-OCTADECADIENOIC ACID (9Z,12Z)-, ETHYL ESTER", "inchikey": "FMMOOAYVCKXGMF-MURFETPASA-N", "inchi": "InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-", "smiles": "CCCCCC=C/CC=C/CCCCCCCC(=O)OCC"}, {"compound_id": 3249024, "pref_name": "1,1'-(1,3-DIOXOLANE-2,2-DIYLDIMETHANEDIYL)BIS(1H-1,2,4-TRIAZOLE)", "inchikey": "VTRUDLRSKOSPSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N6O2/c1-2-17-9(16-1,3-14-7-10-5-12-14)4-15-8-11-6-13-15/h5-8H,1-4H2", "smiles": "C(n1cncn1)C1(Cn2cncn2)OCCO1"}, {"compound_id": 3218470, "pref_name": "(3Z)-HEX-3-EN-1-YL METHYL CARBONATE", "inchikey": "BLOXMGXSDAAJGX-PLNGDYQASA-N", "inchi": "InChI=1S/C8H14O3/c1-3-4-5-6-7-11-8(9)10-2/h4-5H,3,6-7H2,1-2H3/b5-4+", "smiles": "CC/C=C/CCOC(=O)OC"}, {"compound_id": 3428870, "pref_name": "6-(4-(METHYLSULFONYL)PHENYL)-5-PHENYLTHIAZOLO[2,3-C][1,2,4]TRIAZOLE ", "inchikey": "XZIOETBWVABBKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O2S2/c1-24(21,22)14-9-7-13(8-10-14)16-15(12-5-3-2-4-6-12)20-11-18-19-17(20)23-16/h2-11H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2sc3nncn3c2c4ccccc4"}, {"compound_id": 3227331, "pref_name": "3,6-OCTADIENAL, 3,7-DIMETHYL-", "inchikey": "OJLMARCQPSGYNE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,8H,4,7H2,1-3H3", "smiles": "CC(C)=CCC=C(C)CC=O"}, {"compound_id": 3207076, "pref_name": "2,2,6-TRIMETHYLCYCLOHEXANECARBALDEHYDE", "inchikey": "MPLGIGIOVUTMJA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-8-5-4-6-10(2,3)9(8)7-11/h7-9H,4-6H2,1-3H3", "smiles": "O=CC1C(C)CCCC1(C)C"}, {"compound_id": 3446248, "pref_name": "(Z)-5-(4-(2-(2-CHLOROPHENOXY)ETHOXY)BENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "HSSCGQFITNHACT-WJDWOHSUSA-N", "inchi": "InChI=1S/C18H14ClNO3S2/c19-14-3-1-2-4-15(14)23-10-9-22-13-7-5-12(6-8-13)11-16-17(21)20-18(24)25-16/h1-8,11H,9-10H2,(H,20,21,24)/b16-11-", "smiles": "Clc1ccccc1OCCOc2ccc(\\C=C\\3/SC(=S)NC3=O)cc2"}, {"compound_id": 3257065, "pref_name": "CITRAMIDE", "inchikey": "MPQPXMRGNQJXGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3O4/c7-3(10)1-6(13,5(9)12)2-4(8)11/h13H,1-2H2,(H2,7,10)(H2,8,11)(H2,9,12)", "smiles": "NC(=O)CC(O)(CC(=O)N)C(=O)N"}, {"compound_id": 3262308, "pref_name": "PROPANENITRILE, 3-[(2-HYDROXYETHYL)[4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]-", "inchikey": "OGHAROMWUKGSDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N5O3/c18-10-1-11-21(12-13-23)16-6-2-14(3-7-16)19-20-15-4-8-17(9-5-15)22(24)25/h2-9,23H,1,11-13H2/b20-19+", "smiles": "OCCN(CCC#N)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3444475, "pref_name": "4-(3-(5-(N-BUTYL-N-(4-FLUOROPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "LTPQNSYZRIJORT-CPNJWEJPSA-N", "inchi": "InChI=1S/C33H31FN2O7S/c1-4-5-20-36(26-16-14-25(34)15-17-26)44(40,41)32-11-7-8-27-28(32)9-6-10-29(27)35-33(39)19-13-24-12-18-30(42-22(2)37)31(21-24)43-23(3)38/h6-19,21H,4-5,20H2,1-3H3,(H,35,39)/b19-13+", "smiles": "CCCCN(c1ccc(F)cc1)S(=O)(=O)c2cccc3c(NC(=O)\\C=C\\c4ccc(OC(=O)C)c(OC(=O)C)c4)cccc23"}, {"compound_id": 3195630, "pref_name": "2-CHLORONICOTINONITRILE", "inchikey": "JAUPUQRPBNDMDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H", "smiles": "ClC1=NC=CC=C1C#N"}, {"compound_id": 3227499, "pref_name": "TP_9880", "inchikey": "PKSUJJLGAQFZNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O3/c21-14-11-9-13(10-12-14)20(19(22)23)17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-12,21H,(H,22,23)", "smiles": "OC(=O)C1(c2ccccc2-c2ccccc12)c1ccc(O)cc1"}, {"compound_id": 3212981, "pref_name": "AGROSTEMMASAPONINE 1", "inchikey": "ZHTGRDKGTZFYDC-SEOAMRKZSA-N", "inchi": "InChI=1S/C66H102O32/c1-25(70)27-22-87-58(51(37(27)73)96-57-47(83)48(36(72)26(2)89-57)93-55-44(80)41(77)39(75)31(20-67)90-55)98-60(86)66-17-15-61(3,4)19-29(66)28-9-10-34-62(5)13-12-35(63(6,24-69)33(62)11-14-65(34,8)64(28,7)16-18-66)92-59-52(97-56-45(81)42(78)40(76)32(21-68)91-56)49(46(82)50(95-59)53(84)85)94-54-43(79)38(74)30(71)23-88-54/h9,24,26-27,29-52,54-59,67-68,71-83H,10-23H2,1-8H3,(H,84,85)/t26?,27?,29-,30?,31?,32?,33+,34+,35-,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,54?,55?,56?,57?,58?,59?,62-,63-,64+,65+,66-/m0/s1", "smiles": "O([C@@H]1[C@]([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)[C@H]3[C@](CC4)(C(=O)OC4C(C(C(CO4)C(=O)C)O)OC4C(C(C(C(O4)C)O)OC4C(C(C(C(O4)CO)O)O)O)O)CCC(C3)(C)C)C)(CC2)C)(CC1)C)(C=O)C)C1C(C(C(C(O1)C(=O)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O"}, {"compound_id": 3445787, "pref_name": "(4-METHYL-3-PHENYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(P-TOLYL)METHANONE", "inchikey": "BTVFYEDSNCJRMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2OS/c1-13-8-10-15(11-9-13)17(21)19-12-14(2)20(18(19)22)16-6-4-3-5-7-16/h3-12H,1-2H3", "smiles": "CC1=CN(C(=O)c2ccc(C)cc2)C(=S)N1c3ccccc3"}, {"compound_id": 3242571, "pref_name": "BENZALDEHYDE, 4-HEXYL-", "inchikey": "KRNAJRBXIMJEFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h7-11H,2-6H2,1H3", "smiles": "CCCCCCc1ccc(C=O)cc1"}, {"compound_id": 3460250, "pref_name": "ETHYL 4-(1-(2,4-DICHLOROBENZYL)-4,7-DIMETHOXY-1H-INDOL-3-YL)-2-HYDROXY-4-OXOBUT-2-ENOATE", "inchikey": "DEHSYPCLTKWFEN-ZDLGFXPLSA-N", "inchi": "InChI=1S/C23H21Cl2NO6/c1-4-32-23(29)18(28)10-17(27)15-12-26(11-13-5-6-14(24)9-16(13)25)22-20(31-3)8-7-19(30-2)21(15)22/h5-10,12,28H,4,11H2,1-3H3/b18-10-", "smiles": "CCOC(=O)\\C(=C\\C(=O)c1cn(Cc2ccc(Cl)cc2Cl)c3c(OC)ccc(OC)c13)\\O"}, {"compound_id": 3224649, "pref_name": "LYRATOL", "inchikey": "NHJXCMQPMLBAMK-RMKNXTFCSA-N", "inchi": "InChI=1S/C10H16O/c1-5-10(8(2)3)6-9(4)7-11/h5-6,10-11H,1-2,7H2,3-4H3/b9-6+", "smiles": 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"[O-][N+](=O)c1ccc(cc1)c2csc(n2)N3C(=N)S\\C(=C/c4cccc(c4)[N+](=O)[O-])\\C3=O"}, {"compound_id": 3209597, "pref_name": "NORPYRIDOSTIGMINE", "inchikey": "VZELUFSMNDBCBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-10(2)8(11)12-7-4-3-5-9-6-7/h3-6H,1-2H3", "smiles": "CN(C)C(=O)Oc1cnccc1"}, {"compound_id": 3231370, "pref_name": "N-METHYLTHIOUREA", "inchikey": "KQJQICVXLJTWQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)", "smiles": "CNC(=S)N"}, {"compound_id": 3430581, "pref_name": "3-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-STYRYLQUINAZOLIN-4(3H)-ONE", "inchikey": "GCKSGBQWFVBECH-XNTDXEJSSA-N", "inchi": "InChI=1S/C24H15ClN4OS/c25-18-13-11-17(12-14-18)22-27-28-24(31-22)29-21(15-10-16-6-2-1-3-7-16)26-20-9-5-4-8-19(20)23(29)30/h1-15H/b15-10+", "smiles": "Clc1ccc(cc1)c2nnc(s2)N3C(=Nc4ccccc4C3=O)\\C=C\\c5ccccc5"}, {"compound_id": 3262382, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-(DIETHYLAMINO)-", "inchikey": "QXAMGWKESXGGNV-UHFFFAOYSA-N", "inchi": 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"CCN(CC)c1nc(Nc2ccc(cc2)C#N)nc(OC3=CC(=O)N(C)c4ccccc34)n1"}, {"compound_id": 3230249, "pref_name": "(Z)-13-OCTADECENAL", "inchikey": "QIRGIHPYVVKWTO-WAYWQWQTSA-N", "inchi": "InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,18H,2-4,7-17H2,1H3/b6-5-", "smiles": "CCCC/C=CCCCCCCCCCCCC=O"}, {"compound_id": 3192953, "pref_name": "GLYCERALDEHYDE-3-PHOSPHATE", "inchikey": "LXJXRIRHZLFYRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)", "smiles": "OC(CO[P](O)(O)=O)C=O"}, {"compound_id": 3239843, "pref_name": "4-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY-2-FLUOROBENZENAMINE", "inchikey": "VJDSJZLFFLFXEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClF4NO/c14-9-5-7(13(16,17)18)1-4-12(9)20-8-2-3-11(19)10(15)6-8/h1-6H,19H2", "smiles": "Clc2cc(ccc2Oc1ccc(N)c(F)c1)C(F)(F)F"}, {"compound_id": 3442375, "pref_name": "O,O-DIMETHYL(2-CHLORO-5-METHYLPHENOXYACETOXY)(THIEN-2-YL)METHYLPHOSPHONATE", "inchikey": "NWZNUUGHFOBCSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClO6PS/c1-11-6-7-12(17)13(9-11)22-10-15(18)23-16(14-5-4-8-25-14)24(19,20-2)21-3/h4-9,16H,10H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cc(C)ccc1Cl)c2cccs2"}, {"compound_id": 3257175, "pref_name": "6-O-A-D-GLUCOPYRANOSYL-D-FRUCTOSE", "inchikey": "RJPPRBMGVWEZRR-WTZPKTTFSA-N", "inchi": "InChI=1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h5-14,16-21H,1-3H2", "smiles": "O=C(CO)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3440733, "pref_name": "METHYL 2-(2-((3-(2-(BENZYLOXY)PHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "NMHHWJKVPIBWRN-LKUDQCMESA-N", "inchi": "InChI=1S/C29H28N2O5/c1-31-28(36-19-22-13-7-8-14-23(22)25(20-33-2)29(32)34-3)17-26(30-31)24-15-9-10-16-27(24)35-18-21-11-5-4-6-12-21/h4-17,20H,18-19H2,1-3H3/b25-20+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccccc3OCc4ccccc4"}, {"compound_id": 3432032, "pref_name": "SID856028 ", "inchikey": "BWALSTLWHKQMNF-UHFFFAOYSA-N", "inchi": 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"InChI=1S/3C4H9.C2H3IO2.Sn/c3*1-3-4-2;3-1-2(4)5;/h3*1,3-4H2,2H3;1H2,(H,4,5);/q;;;;+1/p-1", "smiles": "CCCC[Sn](|[O]C(=O)CI)(CCCC)CCCC"}, {"compound_id": 3449632, "pref_name": "(R)-6-CHLORO-N2-(1-PHENYLETHYL)-N4-PROPYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "ZSQLEOZGSVEBCP-SNVBAGLBSA-N", "inchi": "InChI=1S/C14H18ClN5/c1-3-9-16-13-18-12(15)19-14(20-13)17-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H2,16,17,18,19,20)/t10-/m1/s1", "smiles": "CCCNc1nc(Cl)nc(N[C@H](C)c2ccccc2)n1"}, {"compound_id": 3445934, "pref_name": "(1,1'-(1,4-PHENYLENEBIS(METHYLENE))BIS(PIPERIDINE-3,1-DIYL))BIS((4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)METHANONE)DIHYDROBROMIDE", "inchikey": "LUZPDAXFQWBHBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H50Cl2N6O2.BrH/c41-35-9-1-3-11-37(35)45-19-23-47(24-20-45)39(49)33-7-5-17-43(29-33)27-31-13-15-32(16-14-31)28-44-18-6-8-34(30-44)40(50)48-25-21-46(22-26-48)38-12-4-2-10-36(38)42;/h1-4,9-16,33-34H,5-8,17-30H2;1H", "smiles": "Br.Clc1ccccc1N2CCN(CC2)C(=O)C3CCCN(Cc4ccc(CN5CCCC(C5)C(=O)N6CCN(CC6)c7ccccc7Cl)cc4)C3"}, {"compound_id": 3454906, "pref_name": "3,4-DIPROPYL-2,6,7-TRIOXA-1-PHOSPHA-BICYCLO[2.2.2]OCTANE1-SULFIDE", "inchikey": "JGPCAWQKXSGWJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19O3PS/c1-3-5-9-10(6-4-2)7-11-14(15,13-9)12-8-10/h9H,3-8H2,1-2H3", "smiles": "CCCC1OP2(=S)OCC1(CCC)CO2"}, {"compound_id": 3460802, "pref_name": "5,6,7-TRIPHENYLBENZO[H][1,2,4]TRIAZOLO[3,4-A][2,6]NAPHTHYRIDIN-3(2H)-THIONE", "inchikey": "MNEHSAZMHVOZNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H20N4S/c36-31-34-33-30-26-23-18-10-11-19-24(23)32-28(21-14-6-2-7-15-21)27(26)25(20-12-4-1-5-13-20)29(35(30)31)22-16-8-3-9-17-22/h1-19H,(H,34,36)", "smiles": "S=C1NN=C2N1C(=C(c3ccccc3)c4c(nc5ccccc5c24)c6ccccc6)c7ccccc7"}, {"compound_id": 3457765, "pref_name": "6-METHOXY-1'-PENTYL-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-ONE", "inchikey": "JEILWWWNOFYNRQ-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C34H53NO10/c1-7-17(3)29(39)44-28-26(38)25-19(15-35-14-16(2)8-9-23(35)31(25,6)40)20-13-32-27(33(20,28)41)21(37)12-22-30(32,5)11-10-24(43-18(4)36)34(22,42)45-32/h16-17,19-28,37-38,40-42H,7-15H2,1-6H3/t16-,17?,19?,20?,21+,22?,23-,24-,25?,26+,27?,28-,30-,31+,32+,33-,34-/m0/s1", "smiles": "CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@]6([C@H](CC7)OC(=O)C)O)C)O)O)O"}, {"compound_id": 3226200, "pref_name": "CYCLOHEXYL CYCLOPENT-2-ENE-1-ACETATE", "inchikey": "QIRQXZYFSAUIFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c14-13(10-11-6-4-5-7-11)15-12-8-2-1-3-9-12/h4,6,11-12H,1-3,5,7-10H2", "smiles": "O=C(CC1CCC=C1)OC2CCCCC2"}, {"compound_id": 3437292, "pref_name": "2-(4-FLUOROPHENYL)-5-(4-METHOXYPHENYL)-6-PHENYLIMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "PGFMFPQWRKNUSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16FN3OS/c1-28-19-13-9-16(10-14-19)21-20(15-5-3-2-4-6-15)25-23-27(21)26-22(29-23)17-7-11-18(24)12-8-17/h2-14H,1H3", "smiles": "COc1ccc(cc1)c2c(nc3sc(nn23)c4ccc(F)cc4)c5ccccc5"}, {"compound_id": 3219176, "pref_name": "1,3-DIOXOLO[4,5-G]QUINOLINE-7-CARBOXYLIC ACID, 8-HYDROXY-, ETHYL ESTER", "inchikey": "VZKWWMFVWHSLHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO5/c1-2-17-13(16)8-5-14-9-4-11-10(18-6-19-11)3-7(9)12(8)15/h3-5H,2,6H2,1H3,(H,14,15)", "smiles": "CCOC(=O)c1c[nH]c2c(cc3OCOc3c2)c1=O"}, {"compound_id": 3454705, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-CYANO-1,3-DIMETHYLGUANIDINE", "inchikey": "XWFQEFWALTZDKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClN5/c1-13-10(15-7-12)16(2)6-8-3-4-9(11)14-5-8/h3-5H,6H2,1-2H3,(H,13,15)", "smiles": "CN\\C(=N/C#N)\\N(C)Cc1ccc(Cl)nc1"}, {"compound_id": 3445851, "pref_name": "1-(4-CHLOROPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)UREA", "inchikey": "NZFCXHWJSFIQDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3OS/c19-12-6-8-13(9-7-12)20-17(23)22-18-21-16-14-4-2-1-3-11(14)5-10-15(16)24-18/h1-10H,(H2,20,21,22,23)", "smiles": "Clc1ccc(NC(=O)Nc2nc3c(ccc4ccccc34)s2)cc1"}, {"compound_id": 3232698, "pref_name": "2-CARBETHOXY-5,7-DIHYDROXY-4'-METHOXYISOFLAVONE", "inchikey": "WIXLQXLEPYJDRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O7/c1-3-25-19(23)18-15(10-4-6-12(24-2)7-5-10)17(22)16-13(21)8-11(20)9-14(16)26-18/h4-9,20-21H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(c(=O)c2c(o1)cc(O)cc2O)c1ccc(OC)cc1"}, {"compound_id": 3223532, "pref_name": "1-{BIS[3-(DIMETHYLAMINO)PROPYL]AMINO}PROPAN-2-OL", "inchikey": "NWDRKFORNVPWLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H31N3O/c1-13(17)12-16(10-6-8-14(2)3)11-7-9-15(4)5/h13,17H,6-12H2,1-5H3", "smiles": "CC(O)CN(CCCN(C)C)CCCN(C)C"}, {"compound_id": 2320699, "pref_name": "DALFOPRISTIN", "inchikey": "SUYRLXYYZQTJHF-VMBLUXKRSA-N", "inchi": "InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31-,32-/m1/s1", "smiles": "CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12"}, {"compound_id": 3452453, "pref_name": "1-(1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)-NAPHTHALEN-2-OL", "inchikey": "DIHSOLCHQZGJCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O/c1-20-15-9-5-4-8-14(15)19-18(20)17-13-7-3-2-6-12(13)10-11-16(17)21/h2-11,21H,1H3", "smiles": "Cn1c(nc2ccccc12)c3c(O)ccc4ccccc34"}, {"compound_id": 3230466, "pref_name": "(+)-N-METHYLPSEUDOEPHEDRINE", "inchikey": "FMCGSUUBYTWNDP-GXSJLCMTSA-N", "inchi": "InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11+/m0/s1", "smiles": "C[C@@H]([C@H](C1=CC=CC=C1)O)N(C)C"}, {"compound_id": 3209571, "pref_name": "2-(1-METHYLPIPERIDIN-4-YL)PYRIDINE", "inchikey": "VIPMWEOMYMZBAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2/c1-13-8-5-10(6-9-13)11-4-2-3-7-12-11/h2-4,7,10H,5-6,8-9H2,1H3", "smiles": "CN1CCC(CC1)c1ncccc1"}, {"compound_id": 3218613, "pref_name": "1,2-ETHANEDIAMINE, N,N-DIMETHYL-", "inchikey": "DILRJUIACXKSQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3", "smiles": "CN(C)CCN"}, {"compound_id": 3213170, "pref_name": "PIRINIDAZOLE", "inchikey": "IRVDBEMWNQAVEV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10N4O2S/c1-13-8(12-6-10(13)14(15)16)7-17-9-4-2-3-5-11-9/h2-6H,7H2,1H3", "smiles": "O=[N+]([O-])C1=CN=C(N1C)CSC2=NC=CC=C2"}, {"compound_id": 3261447, "pref_name": "(S)-2,2-DIMETHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "YBZQRYWKYBZZNT-SCSAIBSYSA-N", "inchi": "InChI=1/C6H11NO/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3,(H2,7,8)", "smiles": "O=C(N)C1CC1(C)C"}, {"compound_id": 3442203, "pref_name": "4-(6-CHLORO-PYRIDIN-3-YLMETHYL)-7-METHYL-5-NITRO-1,2,3,3A,4,6,7,8,9,9A-DECAHYDRO-4,7,8A-TRIAZA-CYCLOPENTA[B]NAPHTHALENE", "inchikey": "NQQNKHZDFFYPMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClN5O2/c1-20-10-15(23(24)25)17-21(11-20)9-13-3-2-4-14(13)22(17)8-12-5-6-16(18)19-7-12/h5-7,13-14H,2-4,8-11H2,1H3", "smiles": "CN1CN2CC3CCCC3N(Cc4ccc(Cl)nc4)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3196933, "pref_name": "DECANEDIOIC ACID, METHYL 1,2,2,6,6-PENTAMETHYL-4-PIPERIDINYL ESTER", "inchikey": "OTCWVYFQGYOYJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3", "smiles": "COC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(C)C(C)(C)C1"}, {"compound_id": 3252777, "pref_name": "EPOXIDIZED STEARIC ACID CALCIUM SALT", "inchikey": "QVGYYTDFSROXRE-UHFFFAOYSA-L", "inchi": "InChI=1S/2C18H34O3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(21-16)18(19)20;/h2*16-17H,2-15H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Ca++].CCCCCCCCCCCCCCCC1OC1C([O-])=O.CCCCCCCCCCCCCCCC1OC1C([O-])=O"}, {"compound_id": 3210343, "pref_name": "PROAMANULLIN", "inchikey": "CTYHFRWAIRSHQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H54N10O11S/c1-5-18(3)31-36(57)42-15-29(52)43-26-17-61(60)38-22(21-10-9-20(50)12-23(21)46-38)13-24(33(54)41-16-30(53)47-31)44-37(58)32(19(4)6-2)48-35(56)27-8-7-11-49(27)39(59)25(14-28(40)51)45-34(26)55/h9-10,12,18-19,24-27,31-32,46,50H,5-8,11,13-17H2,1-4H3,(H2,40,51)(H,41,54)(H,42,57)(H,43,52)(H,44,58)(H,45,55)(H,47,53)(H,48,56)", "smiles": "CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)N2"}, {"compound_id": 3429580, "pref_name": "4-NITRO-N-(4-TRIFLUOROMETHYL-PHENYL)-BENZENESULFONAMIDE ", "inchikey": "JIHBEEHTSKTWES-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N2O4S/c14-13(15,16)9-1-3-10(4-2-9)17-23(21,22)12-7-5-11(6-8-12)18(19)20/h1-8,17H", "smiles": "[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3256819, "pref_name": "DIHYDRO-1,4,5,8-TETRAHYDROXYANTHRAQUINONE", "inchikey": "GXPRZZBMSUFMFM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,9-10,15-18H", "smiles": "O=C1C=2C(O)=CC=C(O)C2C(=O)C3C(O)=CC=C(O)C13"}, {"compound_id": 3429908, "pref_name": "2-(2-(4-CHLOROBENZYLOXY)-5-CYANOBENZYLIDENE)HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "VMXKYEDGYXPELZ-ZVBGSRNCSA-N", "inchi": "InChI=1S/C16H14ClN5O/c17-14-4-1-11(2-5-14)10-23-15-6-3-12(8-18)7-13(15)9-21-22-16(19)20/h1-7,9H,10H2,(H4,19,20,22)/b21-9+", "smiles": "NC(=N)N\\N=C\\c1cc(ccc1OCc2ccc(Cl)cc2)C#N"}, {"compound_id": 3216324, "pref_name": "BIS(2,3,3,3-TETRACHLOROPROPYL) ETHER", "inchikey": "LNJXZKBHJZAIKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6Cl8O/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2", "smiles": "ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3446216, "pref_name": "O-NITRO-N6-BENZYLADENOSINE", "inchikey": "VQGSMNYIKPJMGJ-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H18N6O6/c24-6-11-13(25)14(26)17(29-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)23(27)28/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccccc4[N+](=O)[O-])ncnc23"}, {"compound_id": 3251407, "pref_name": "2-[(1-METHYLPROPYL)THIO]ANTHRAQUINONE", "inchikey": "QAWRKOAZXKWDJF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16O2S/c1-3-11(2)21-12-8-9-15-16(10-12)18(20)14-7-5-4-6-13(14)17(15)19/h4-11H,3H2,1-2H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=CC(SC(C)CC)=CC=C13"}, {"compound_id": 3446674, "pref_name": "4-METHYL-2-{2-[1-(4-NITROPHENYL)ETHYLIDENE]HYDRAZINO}BENZO-[D]THIAZOLE", "inchikey": "KFTZLJFVLMNTPF-WOJGMQOQSA-N", "inchi": "InChI=1S/C16H14N4O2S/c1-10-4-3-5-14-15(10)17-16(23-14)19-18-11(2)12-6-8-13(9-7-12)20(21)22/h3-9H,1-2H3,(H,17,19)/b18-11+", "smiles": "C\\C(=N/Nc1nc2c(C)cccc2s1)\\c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3211719, "pref_name": "3,4-DIMETHOXYPHENOL", "inchikey": "SMFFZOQLHYIRDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5,9H,1-2H3", "smiles": "COc1ccc(O)cc1OC"}, {"compound_id": 2323724, "pref_name": "THK-5351", "inchikey": "DLVXFZWSPCOWSN-CQSZACIVSA-N", "inchi": "InChI=1S/C18H18FN3O2/c1-20-18-7-3-13(10-21-18)17-5-2-12-8-15(4-6-16(12)22-17)24-11-14(23)9-19/h2-8,10,14,23H,9,11H2,1H3,(H,20,21)/t14-/m1/s1", "smiles": "CNc1ccc(-c2ccc3cc(OC[C@H](O)CF)ccc3n2)cn1"}, {"compound_id": 3225110, "pref_name": "5-[(1-ETHYLPYRROLIDIN-2-YLIDENE)ETHYLIDENE]-4-OXO-2-THIOXOTHIAZOLIDIN-3-ETHANESULPHONIC ACID", "inchikey": "GFJGCPCAQBIUMB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2O4S3/c1-2-14-7-3-4-10(14)5-6-11-12(16)15(13(20)21-11)8-9-22(17,18)19/h5-6H,2-4,7-9H2,1H3,(H,17,18,19)", "smiles": "S=C2SC(=CC=C1CCCN1CC)C(=O)N2CCS(O)(=O)=O"}, {"compound_id": 3234930, "pref_name": "9H-FLUOREN-3-AMINE, N,N-DIETHYL-6,8-DIMETHYL-", "inchikey": "RIZOSLSFFFSXDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N/c1-5-20(6-2)16-8-7-15-11-17-14(4)9-13(3)10-19(17)18(15)12-16/h7-10,12H,5-6,11H2,1-4H3", "smiles": "CCN(CC)c1cc2c(Cc3c2cc(C)cc3C)cc1"}, {"compound_id": 3242982, "pref_name": "PROPANE-1,2-DINITRILOTETRAACETIC ACID", "inchikey": "XNCSCQSQSGDGES-SSDOTTSWSA-N", "inchi": "InChI=1S/C11H18N2O8/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t7-/m1/s1", "smiles": "C[C@H](C[NH+](CC([O-])=O)CC([O-])=O)[NH+](CC([O-])=O)CC([O-])=O"}, {"compound_id": 3229274, "pref_name": "BENZENEPENTACARBOXYLATE", "inchikey": "QNSOHXTZPUMONC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6O10/c12-7(13)2-1-3(8(14)15)5(10(18)19)6(11(20)21)4(2)9(16)17/h1H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)", "smiles": "OC(=O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O"}, {"compound_id": 3216505, "pref_name": "DIMETHYL HEXYNOL", "inchikey": "RAKYQWCHMSXUEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-4-5-8(2,3)6-7-9/h9H,4-7H2,1-3H3", "smiles": "CCCC(C)(C)CCO"}, {"compound_id": 3222278, "pref_name": "2,3-DIHYDRO-2,3,3-TRIMETHYLNAPHTHO[1,2-B]FURAN-4,5-DIONE", "inchikey": "WGENOABUKBFVAA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8H,1-3H3", "smiles": "O=C1C(=O)C2=C(OC(C)C2(C)C)C=3C=CC=CC13"}, {"compound_id": 3225206, "pref_name": "1-HEPTANAMINE, N,N-DIHEPTYL-", "inchikey": "CLZGJKHEVKJLLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H45N/c1-4-7-10-13-16-19-22(20-17-14-11-8-5-2)21-18-15-12-9-6-3/h4-21H2,1-3H3", "smiles": "CCCCCCCN(CCCCCCC)CCCCCCC"}, {"compound_id": 3445862, "pref_name": "1-(4-FLUOROPHENYL)-3-(4-(METHYLTHIO)PHENYL)PROP-2-EN-1-ONE", "inchikey": "NKWRQWUHBYVHCP-NYYWCZLTSA-N", "inchi": "InChI=1S/C16H13FOS/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+", "smiles": "CSc1ccc(\\C=C\\C(=O)c2ccc(F)cc2)cc1"}, {"compound_id": 3244140, "pref_name": "2-[[3-[(4-ACETAMIDO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO]-4-METHOXYPHENYL]SULPHONYL]ETHYL ACETATE", "inchikey": "QSUUWOZVFLFFKO-UHFFFAOYSA-N", "inchi": "InChI=1/C27H24N2O8S/c1-15(30)28-20-9-10-21(25-24(20)26(32)18-6-4-5-7-19(18)27(25)33)29-22-14-17(8-11-23(22)36-3)38(34,35)13-12-37-16(2)31/h4-11,14,29H,12-13H2,1-3H3,(H,28,30)", "smiles": "O=C(OCCS(=O)(=O)C1=CC=C(OC)C(=C1)NC2=CC=C(NC(=O)C)C=3C(=O)C=4C=CC=CC4C(=O)C23)C"}, {"compound_id": 3196478, "pref_name": "BENZOIC ACID, 4-HYDROXY-3,5-DIIODO-", "inchikey": "XREKTVACBXQCSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)", "smiles": "OC(=O)c1cc(I)c(O)c(I)c1"}, {"compound_id": 2127192, "pref_name": "LEVORPHANOL", "inchikey": "JAQUASYNZVUNQP-USXIJHARSA-N", "inchi": "InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1", "smiles": "CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13"}, {"compound_id": 3230833, "pref_name": "[1S-(1A,2\u00df,5A)]-5-(ISOPROPYL)-2-METHYLCYCLOHEXAN-1-OL", "inchikey": "ULJXKUJMXIVDOY-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C23H28N8O2/c1-3-5-7-20-24-14-18(13-19-22(32)25-23(33)30(19)12-6-4-2)31(20)15-16-8-10-17(11-9-16)21-26-28-29-27-21/h8-11,13-14H,3-7,12,15H2,1-2H3,(H,25,32,33)(H,26,27,28,29)/b19-13-", "smiles": "CCCCN1C(=O)NC(=O)/C/1=C/c2cnc(CCCC)n2Cc3ccc(cc3)c4nn[nH]n4"}, {"compound_id": 3221163, "pref_name": "CINMETACIN", "inchikey": "NKPPORKKCMYYTO-UHFFFAOYSA-N", "inchi": "InChI=1/C21H19NO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25)", "smiles": "O=C(O)CC=1C=2C=C(OC)C=CC2N(C(=O)C=CC=3C=CC=CC3)C1C"}, {"compound_id": 3445021, "pref_name": "N-METHYL-4-PHENYLPIPERIDIN-4-OL", "inchikey": "JVMCZMQYJIRKRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-13-9-7-12(14,8-10-13)11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3", "smiles": "CN1CCC(O)(CC1)c2ccccc2"}, {"compound_id": 3206618, "pref_name": "BENZYLOCTYL ADIPATE", "inchikey": "OOUQSWGHJPCRLI-UHFFFAOYNA-N", "inchi": "InChI=1S/C21H32O4/c1-3-5-11-18(4-2)16-24-20(22)14-9-10-15-21(23)25-17-19-12-7-6-8-13-19/h6-8,12-13,18H,3-5,9-11,14-17H2,1-2H3/t18-/m1/s1", "smiles": "CCCCC(CC)COC(=O)CCCCC(=O)OCc1ccccc1"}, {"compound_id": 3447283, "pref_name": "N-(4-CHLOROPHENYL)-N-ISOPROPYL-4-(2-METHOXYETHYLTHIO)-5-METHYL-3-OXOISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "DBTWYLKRJKDWSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClN2O4S/c1-11(2)19(14-7-5-13(18)6-8-14)17(22)20-16(21)15(12(3)24-20)25-10-9-23-4/h5-8,11H,9-10H2,1-4H3", "smiles": "COCCSC1=C(C)ON(C(=O)N(C(C)C)c2ccc(Cl)cc2)C1=O"}, {"compound_id": 2127050, "pref_name": "IPRAGLIFLOZIN L-PROLINE", "inchikey": "TUVGWWULBZIUBS-FVYIYGEMSA-N", "inchi": "InChI=1S/C21H21FO5S.C5H9NO2/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14;7-5(8)4-2-1-3-6-4/h1-8,16,18-21,23-26H,9-10H2;4,6H,1-3H2,(H,7,8)/t16-,18-,19+,20-,21+;4-/m10/s1", "smiles": "O=C(O)[C@@H]1CCCN1.OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3219365, "pref_name": "ETHANONE, 1-(3-ETHYLPYRAZINYL)-", "inchikey": "PPJSYGVFDJEMRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-3-7-8(6(2)11)10-5-4-9-7/h4-5H,3H2,1-2H3", "smiles": "CCc1c(nccn1)C(=O)C"}, {"compound_id": 3211470, "pref_name": "2,4,4,4-TETRACHLOROBUTYRYL CHLORIDE", "inchikey": "KRNCRUFKDXQLJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H3Cl5O/c5-2(3(6)10)1-4(7,8)9/h2H,1H2", "smiles": "O=C(Cl)C(Cl)CC(Cl)(Cl)Cl"}, {"compound_id": 3431826, "pref_name": "SYRINGATE", "inchikey": "ZMXJAEGJWHJMGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3", "smiles": "COC(=O)c1cc(OC)c(O)c(OC)c1"}, {"compound_id": 3233021, "pref_name": "DEXIMAFEN", "inchikey": "VVLJQSJNPKNTAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3/c1-2-4-9(5-3-1)10-8-13-11-12-6-7-14(10)11/h1-5,10H,6-8H2,(H,12,13)", "smiles": "C1CN2C(CN=C2N1)c3ccccc3"}, {"compound_id": 3205969, "pref_name": "7-BROMO-2,3-DICHLORODIBENZO-P-DIOXIN", "inchikey": "ROEOJLBNCCSIEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5BrCl2O2/c13-6-1-2-9-10(3-6)17-12-5-8(15)7(14)4-11(12)16-9/h1-5H", "smiles": "Clc1cc2Oc3ccc(Br)cc3Oc2cc1Cl"}, {"compound_id": 3202410, "pref_name": "3,3-DICHLORO-2-BUTANONE", "inchikey": "WBVOVRCGXKWAQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl2O/c1-3(7)4(2,5)6/h1-2H3", "smiles": "CC(=O)C(C)(Cl)Cl"}, {"compound_id": 3256229, "pref_name": "1,4-BENZENEDICARBOXYLIC ACID, BIS[2-(1,1-DIMETHYLETHYL)-6-[[3-(1,1-DIMETHYLETHYL)-2-HYDROXY-5-METHYLPHENYL]METHYL]-4-METHYLPHENYL] ESTER", "inchikey": "JWXSMZJIYUUXSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H66O6/c1-31-21-37(45(55)41(25-31)51(5,6)7)29-39-23-33(3)27-43(53(11,12)13)47(39)59-49(57)35-17-19-36(20-18-35)50(58)60-48-40(24-34(4)28-44(48)54(14,15)16)30-38-22-32(2)26-42(46(38)56)52(8,9)10/h17-28,55-56H,29-30H2,1-16H3", "smiles": "Cc1cc(c(O)c(Cc2c(OC(=O)c3ccc(cc3)C(=O)Oc3c(Cc4cc(C)cc(c4O)C(C)(C)C)cc(C)cc3C(C)(C)C)c(cc(C)c2)C(C)(C)C)c1)C(C)(C)C"}, {"compound_id": 3230586, "pref_name": "NALED", 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"IPFJOUVSJZOBMW-FLFQWRMESA-N", "inchi": "InChI=1S/C21H17Cl2NO2/c1-25-24-21(15-9-11-17(22)12-10-15)20-8-3-2-5-16(20)14-26-19-7-4-6-18(23)13-19/h2-13H,14H2,1H3/b24-21-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2COc3cccc(Cl)c3"}, {"compound_id": 2319560, "pref_name": "FIPEXIDE", "inchikey": "BFUJHVVEMMWLHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2", "smiles": "O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1"}, {"compound_id": 3215273, "pref_name": "AMINOVIOLANTHRONE", "inchikey": "VZMULMSIWMLZLC-UHFFFAOYSA-N", "inchi": "InChI=1/C34H17NO2/c35-16-5-6-25-28(15-16)23-10-9-20-19-8-7-18-17-3-1-2-4-24(17)33(36)26-13-11-21(29(19)31(18)26)22-12-14-27(34(25)37)32(23)30(20)22/h1-15H,35H2", "smiles": "O=C1C=2C=CC=CC2C=3C=CC=4C5=CC=C6C=7C=C(N)C=CC7C(=O)C=8C=CC(C9=CC=C1C3C94)=C5C86"}, {"compound_id": 3211680, "pref_name": "METHYL 3,5-DIBROMOBENZOATE", "inchikey": 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"O=C(NC(C(C)C)C(NC(CC1=CC=CC=C1)C(NC2CC3=CC=CC=C3)=O)=O)C(C(C)C)NC2=O"}, {"compound_id": 3213468, "pref_name": "3-BENZYL-2-METHYLBUTYRALDEHYDE", "inchikey": "VQGTZQHEFYJUMA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-10(11(2)9-13)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3", "smiles": "O=CC(C)C(C)CC=1C=CC=CC1"}, {"compound_id": 3261881, "pref_name": "APRINDINE", "inchikey": "NZLBHDRPUJLHCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3", "smiles": "CCN(CC)CCCN(C1Cc2ccccc2C1)c1ccccc1"}, {"compound_id": 3232532, "pref_name": "THREONINIUM DIHYDROGEN PHOSPHATE", "inchikey": "USRGIUJOYOXOQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)", "smiles": "O=C(O)C(N)C(OP(=O)(O)O)C"}, {"compound_id": 3428106, "pref_name": "N-DODECYL LYSINE AMIDE", "inchikey": "YKFORZPFABJQKU-KRWDZBQOSA-N", "inchi": "InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-10-13-16-21-18(22)17(20)14-11-12-15-19/h17H,2-16,19-20H2,1H3,(H,21,22)/t17-/m0/s1", "smiles": "CCCCCCCCCCCCNC(=O)[C@@H](N)CCCCN"}, {"compound_id": 3199940, "pref_name": "4,4',4''-[2-CHLORO-1-(DICHLOROMETHYLENE)PROPAN-1-YL-3-YLIDENE]TRISMORPHOLINE", "inchikey": "YVWFFAAZXOIGDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26Cl3N3O3/c17-13(14(15(18)19)20-1-7-23-8-2-20)16(21-3-9-24-10-4-21)22-5-11-25-12-6-22/h13,16H,1-12H2", "smiles": "ClC(Cl)=C(N1CCOCC1)C(Cl)C(N2CCOCC2)N3CCOCC3"}, {"compound_id": 3225712, "pref_name": "PECTENOTOXIN 7", "inchikey": "IJSPTHZVVHPQQN-ZCMIBEPTSA-N", "inchi": "InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/t26-,27+,28+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39-,42+,43+,44+,45?,46?,47+/m0/s1", "smiles": "C[C@@H]1CCO[C@@]([C@@H]1O)([C@@H]2C[C@@H]3[C@H](O2)/C=C/C(=C/[C@@H](C[C@]4(CC[C@@H](O4)C56CC[C@@](O5)(C[C@@H](O6)[C@@H]7C(=O)C[C@@](O7)([C@H]([C@@H]8CCC9(O8)CCC[C@H](O9)[C@H](C(=O)O3)C)O)C)C(=O)O)C)C)/C)O"}, {"compound_id": 3225686, "pref_name": "2-PROPENAL, 3-(4-NITROPHENYL)-", "inchikey": "ALGQVMMYDWQDEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H/b2-1+", "smiles": "[O-][N+](=O)c1ccc(/C=C/C=O)cc1"}, {"compound_id": 3253774, "pref_name": "1,2,3,4,5,6,7,8,13,13,14,14-DODECACHLORO-1,4,4A,4B,5,8,8A,12B-OCTAHYDRO-1,4:5,8-DIMETHANOTRIPHENYLENE", "inchikey": "ULBZLTIPWBXWCY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H8Cl12/c21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)5-3-1-2-4-6(5)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32/h1-4,7-10H", "smiles": "ClC1=C(Cl)C2(Cl)C3C(C=4C=CC=CC4C5C3C6(Cl)C(Cl)=C(Cl)C5(Cl)C6(Cl)Cl)C1(Cl)C2(Cl)Cl"}, {"compound_id": 3427536, "pref_name": "GALANGIN", "inchikey": "VCCRNZQBSJXYJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H", "smiles": "OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccccc3"}, {"compound_id": 3254711, "pref_name": "ALOIN A", "inchikey": "AFHJQYHRLPMKHU-OSYMLPPYSA-N", "inchi": "InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1", "smiles": "c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)CO)[C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O"}, {"compound_id": 3439074, "pref_name": "N-(2-AMINO-PHENYL)-4,7-ETHANO-3AH,7AH-CIS-3A,4,7,7ATETRAHYDRO-ISOINDOLIN-DION-(1,3)", "inchikey": "FBMFVFMFANDCEA-SUBVLCJKSA-N", "inchi": "InChI=1S/C16H16N2O2/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-2-10(4-3-9)14(13)16(18)20/h1-2,5-10,13-14H,3-4,17H2/t9?,10?,13-,14+", "smiles": "Nc1ccc(cc1)N2C(=O)[C@@H]3C4CCC(C=C4)[C@@H]3C2=O"}, {"compound_id": 3219281, "pref_name": "CYCLOOCT-5-ENE-1,2-DIOL", "inchikey": "JWEYNDRAHPIRPI-UPHRSURJSA-N", "inchi": "InChI=1/C8H14O2/c9-7-5-3-1-2-4-6-8(7)10/h1-2,7-10H,3-6H2", "smiles": "OC1CCC=CCCC1O"}, {"compound_id": 2123984, "pref_name": "FESOTERODINE FUMARATE", "inchikey": "MWHXMIASLKXGBU-RNCYCKTQSA-N", "inchi": "InChI=1S/C26H37NO3.C4H4O4/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6;5-3(6)1-2-4(7)8/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-;/m1./s1", "smiles": "CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3450337, "pref_name": "N-(2,4-DIHYDROXYTHIOBENZOYL)THIONICOTINAMIDE", "inchikey": "NLOPEVZWAQIKSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O2S2/c16-9-3-4-10(11(17)6-9)13(19)15-12(18)8-2-1-5-14-7-8/h1-7,16-17H,(H,15,18,19)", "smiles": "Oc1ccc(C(=S)NC(=S)c2cccnc2)c(O)c1"}, {"compound_id": 3445151, "pref_name": "2-(2,3,4,5-TETRAACETOXY-6-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYLOXY)HEXYLIDENEAMINO)ACETIC ACID", "inchikey": "SXCHSWUEGRGSDM-IURWMYGYSA-N", "inchi": "InChI=1S/C30H35NO13/c1-16(21-7-8-23-12-24(39-6)10-9-22(23)11-21)30(38)40-15-26(42-18(3)33)29(44-20(5)35)28(43-19(4)34)25(41-17(2)32)13-31-14-27(36)37/h7-13,16,25-26,28-29H,14-15H2,1-6H3,(H,36,37)/b31-13+", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)\\C=N\\CC(=O)O"}, {"compound_id": 3209081, "pref_name": "3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIYL DIDODECANOATE", "inchikey": "FUEUBIMCOJUYOM-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(CCCCCCCCCCC)=O)CCCCCCCCCCC"}, {"compound_id": 2324850, "pref_name": "PF-07059013", "inchikey": "CLEFVPILGAPOTG-NSHDSACASA-N", "inchi": "InChI=1S/C19H16FN5O2/c1-11(18-15(5-6-17(26)24-18)25-8-2-7-22-25)27-16-10-12-9-13(20)3-4-14(12)23-19(16)21/h2-11H,1H3,(H2,21,23)(H,24,26)/t11-/m0/s1", "smiles": "C[C@H](Oc1cc2cc(F)ccc2nc1N)c1[nH]c(=O)ccc1-n1cccn1"}, {"compound_id": 3211675, "pref_name": "2-(DIMETHYLAMINO)-2-METHYLPROPAN-1-OL", "inchikey": "XRIBIDPMFSLGFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO/c1-6(2,5-8)7(3)4/h8H,5H2,1-4H3", "smiles": "CN(C)C(C)(C)CO"}, {"compound_id": 2324832, "pref_name": "URIDINE TRIPHOSPHATE", "inchikey": "PGAVKCOVUIYSFO-XVFCMESISA-N", "inchi": "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1", "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1"}, {"compound_id": 3216185, "pref_name": "CARBONOCYANIDIC ACID, METHYL ESTER", "inchikey": "OBWFJXLKRAFEDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3", "smiles": "COC(=O)C#N"}, {"compound_id": 3439593, "pref_name": "2-(2-BROMOPHENYL)-7-PHENYL-5-(TRIFLUOROMETHYL)-1,8-NAPHTHYRIDIN-4-AMINE", "inchikey": "QHCJIADFFRMYQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13BrF3N3/c22-15-9-5-4-8-13(15)18-11-16(26)19-14(21(23,24)25)10-17(27-20(19)28-18)12-6-2-1-3-7-12/h1-11H,(H2,26,27,28)", "smiles": 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"inchikey": "MMVIDXVHQANYAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3NO5/c10-7-5-2-1-4(9(12)13)3-6(5)8(11)14-7/h1-3H", "smiles": "[O-][N+](=O)c1cc2c(cc1)C(=O)OC2=O"}, {"compound_id": 3222981, "pref_name": "N,N-DIBENZYL-1',3'-DIHYDRO-3',3'-DIMETHYL-1'-PHENYLSPIRO[2H-1-BENZOPYRAN-2,2'-(2')INDOL]-7-AMINE", "inchikey": "BDUJLIUMGNAFFG-UHFFFAOYSA-N", "inchi": "InChI=1/C38H34N2O/c1-37(2)34-20-12-13-21-35(34)40(32-18-10-5-11-19-32)38(37)25-24-31-22-23-33(26-36(31)41-38)39(27-29-14-6-3-7-15-29)28-30-16-8-4-9-17-30/h3-26H,27-28H2,1-2H3", "smiles": "O1C=2C=C(C=CC2C=CC13N(C=4C=CC=CC4)C=5C=CC=CC5C3(C)C)N(CC=6C=CC=CC6)CC=7C=CC=CC7"}, {"compound_id": 3443402, "pref_name": "6-[5-(THIOPHEN-2-YL)FURAN-2-YL]NICOTINONITRILE", "inchikey": "VJTKGCHAYMQTIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2OS/c15-8-10-3-4-11(16-9-10)12-5-6-13(17-12)14-2-1-7-18-14/h1-7,9H", "smiles": "N#Cc1ccc(nc1)c2oc(cc2)c3cccs3"}, {"compound_id": 3430805, "pref_name": "NORCORYDINE", "inchikey": "HVMMFGYMZZVURQ-LBPRGKRZSA-N", "inchi": "InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)18(21)17(15)16(10)19(13)24-3/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m0/s1", "smiles": "COc1cc2CCN[C@H]3Cc4ccc(OC)c(OC)c4c(c1O)c23"}, {"compound_id": 3234715, "pref_name": "DISODIUM TETRABORATE, ANHYDROUS", "inchikey": "RPAYJVFLNVKVRS-UHFFFAOYSA-N", "inchi": "InChI=1S/B4O7.2Na/c5-1-9-3(7)11-4(8)10-2-6;;/q-2;2*+1", "smiles": "[Na+].[Na+].[O-]B(OB=O)OB([O-])OB=O"}, {"compound_id": 3203558, "pref_name": "DISODIUM 4-[4-[[3-[BENZYL[3-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZOYL]AMINO]-P-TOLYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "WZPNXGLVJKKDDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H35N9O9S2/c1-25-12-13-31(43-45-38-27(3)47-50(41(38)53)33-16-20-35(21-17-33)61(57,58)59)23-36(25)48(24-28-8-5-4-6-9-28)39(51)29-10-7-11-30(22-29)42-44-37-26(2)46-49(40(37)52)32-14-18-34(19-15-32)60(54,55)56/h4-23,37-38H,24H2,1-3H3,(H,54,55,56)(H,57,58,59)", "smiles": "[Na+].[Na+].CC1=NN(C(=O)C1N=Nc2cccc(c2)C(=O)N(Cc3ccccc3)c4cc(ccc4C)N=NC5C(=NN(C5=O)c6ccc(cc6)[S]([O-])(=O)=O)C)c7ccc(cc7)[S]([O-])(=O)=O"}, {"compound_id": 3244659, "pref_name": "2-[ETHYL[(HEPTADECAFLUOROOCTYL)SULFONYL]AMINO]ETHYL ACRYLATE", "inchikey": "ZAZJGBCGMUKZEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F17NO4S/c1-3-7(34)37-6-5-33(4-2)38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h3H,1,4-6H2,2H3", "smiles": "CCN(CCOC(=O)C=C)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3235319, "pref_name": "N-GLYCYL-DL-METHIONINE", "inchikey": "PFMUCCYYAAFKTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)", "smiles": "CSCCC(NC(=O)CN)C(O)=O"}, {"compound_id": 2123555, "pref_name": "CYCLIZINE LACTATE", "inchikey": "JOROEVAWQLGPFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2.C3H6O3/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-2(4)3(5)6/h2-11,18H,12-15H2,1H3;2,4H,1H3,(H,5,6)", "smiles": "CC(O)C(=O)O.CN1CCN(C(c2ccccc2)c2ccccc2)CC1"}, {"compound_id": 3434565, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-(2-(TRIFLUOROMETHYL)PHENYL)ETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "XAINVXBUIZIYCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22F4N4O2S/c1-12(2)28-21(32)20(16-7-5-6-8-17(16)23(25,26)27)31(15-10-9-13(3)18(24)11-15)22(33)19-14(4)34-30-29-19/h5-12,20H,1-4H3,(H,28,32)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccccc3C(F)(F)F"}, {"compound_id": 3223082, "pref_name": "DEXAMETHASONE 21-(3-PHENYLPROPIONATE)", "inchikey": "CTKMBLPPDDQOSU-UHFFFAOYSA-N", "inchi": "InChI=1/C31H37FO6/c1-19-15-24-23-11-10-21-16-22(33)13-14-28(21,2)30(23,32)25(34)17-29(24,3)31(19,37)26(35)18-38-27(36)12-9-20-7-5-4-6-8-20/h4-8,13-14,16,19,23-25,34,37H,9-12,15,17-18H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)CCC=5C=CC=CC5)C4(C)CC(O)C32F)C"}, {"compound_id": 3212333, "pref_name": "5-METHYL-5-PHENYLHEXAN-3-OL", "inchikey": "MIYLVQHVMLKMCN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-4-12(14)10-13(2,3)11-8-6-5-7-9-11/h5-9,12,14H,4,10H2,1-3H3", "smiles": "OC(CC)CC(C=1C=CC=CC1)(C)C"}, {"compound_id": 3200636, "pref_name": "DIETHYL (4-DECYLOXY-3-ETHOXYANILINO)METHYLENEMALONATE", "inchikey": "IYBVBQKQALCQIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H41NO6/c1-5-9-10-11-12-13-14-15-18-33-23-17-16-21(19-24(23)30-6-2)27-20-22(25(28)31-7-3)26(29)32-8-4/h16-17,19-20,27H,5-15,18H2,1-4H3", "smiles": "CCCCCCCCCCOc1c(OCC)cc(NC=C(C(=O)OCC)C(=O)OCC)cc1"}, {"compound_id": 3221804, "pref_name": "1H-INDOL-2-OL", "inchikey": "JHFAEUICJHBVHB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5,9-10H", "smiles": "Oc1cc2ccccc2[nH]1"}, {"compound_id": 3203292, "pref_name": "4,4'-PROPANE-1,3-DIYLDIPHENOL", "inchikey": "BGKMFFFXZCKKGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O2/c16-14-8-4-12(5-9-14)2-1-3-13-6-10-15(17)11-7-13/h4-11,16-17H,1-3H2", "smiles": "Oc1ccc(CCCc2ccc(O)cc2)cc1"}, {"compound_id": 3456970, "pref_name": "1-(5-AMINO-4-(4-CHLOROBENZYLOXY)-2-FLUOROPHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "KRAGXEOKWAKMQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClF3N4O2/c1-9-23-25(17(26)24(9)16(20)21)14-7-13(22)15(6-12(14)19)27-8-10-2-4-11(18)5-3-10/h2-7,16H,8,22H2,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(N)c(OCc3ccc(Cl)cc3)cc2F"}, {"compound_id": 3427600, "pref_name": "3,6-BIS(3-PIPERIDINOPROPIONAMIDO)ACRIDINE ", "inchikey": "LOWHFCSBBFGECH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H37N5O2/c35-28(11-17-33-13-3-1-4-14-33)30-24-9-7-22-19-23-8-10-25(21-27(23)32-26(22)20-24)31-29(36)12-18-34-15-5-2-6-16-34/h7-10,19-21H,1-6,11-18H2,(H,30,35)(H,31,36)", "smiles": "O=C(CCN1CCCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCCC5)cc4nc3c2"}, {"compound_id": 3243687, "pref_name": "2-ETHYLHEXYL 2-ACETYL-5-PHENYLPENTA-2,4-DIENOATE", "inchikey": "COGSJLDNUHGNQV-UHFFFAOYSA-N", "inchi": "InChI=1/C21H28O3/c1-4-6-11-18(5-2)16-24-21(23)20(17(3)22)15-10-14-19-12-8-7-9-13-19/h7-10,12-15,18H,4-6,11,16H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)C(=CC=CC=1C=CC=CC1)C(=O)C"}, {"compound_id": 3435450, "pref_name": "3-CHLORO-N-(2-(2-(2-CHLOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)-2,2-DIMETHYLPROPANAMIDE", "inchikey": "HHYWEYRBWKBJCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23Cl2N3O2/c1-13-7-6-9-15(17(13)24-19(27)20(2,3)12-21)18(26)25-23-11-14-8-4-5-10-16(14)22/h4-10,23H,11-12H2,1-3H3,(H,24,27)(H,25,26)", "smiles": "Cc1cccc(C(=O)NNCc2ccccc2Cl)c1NC(=O)C(C)(C)CCl"}, {"compound_id": 3450929, "pref_name": "3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)PYRIDINIUM ISOBUTIODIDE", "inchikey": "RVONJCHISGWZBG-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H16N3S.HI/c1-4-9(2)15-7-5-6-11(8-15)12-13-10(3)14-16-12;/h5-9H,4H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].CCC(C)[n+]1cccc(c1)c2nc(C)ns2"}, {"compound_id": 3195122, "pref_name": "2-NAPHTHALENEMETHANOL, DECAHYDRO-.ALPHA.,.ALPHA.,4A-TRIMETHYL-8-METHYLENE-, (2R,4AR,8AS)-", "inchikey": "BOPIMTNSYWYZOC-VNHYZAJKSA-N", "inchi": "InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1", "smiles": "CC(C)(O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1"}, {"compound_id": 3230394, "pref_name": "3-NITROPHENETOLE", "inchikey": "LFOLBPDHVGDKGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3", "smiles": "CCOc1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3225005, "pref_name": "C.I. ACID YELLOW 34, MONOSODIUM SALT", "inchikey": "QDTMJKXRTWLGGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN4O4S/c1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17/h2-9,15H,1H3,(H,23,24,25)", "smiles": "[Na+].CC1=NN(C(=O)C1N=Nc2ccccc2)c3cc(ccc3Cl)[S]([O-])(=O)=O;CCCCCCCCNCCCCCCCC.CC1=NN(C(=O)C1N=Nc2ccccc2)c3cc(ccc3Cl)[S](O)(=O)=O"}, {"compound_id": 3458521, "pref_name": "(3-BROMO-PROPYL)-(6-CHLORO-BENZOTHIAZOL-2-YL)-AMINE", "inchikey": "YAEZLFPMNNSCNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10BrClN2S/c11-4-1-5-13-10-14-8-3-2-7(12)6-9(8)15-10/h2-3,6H,1,4-5H2,(H,13,14)", "smiles": "Clc1ccc2nc(NCCCBr)sc2c1"}, {"compound_id": 3251480, "pref_name": "N,N'-DIPHENYL-P-PHENYLENEDIAMINE", "inchikey": "UTGQNNCQYDRXCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H", "smiles": "N(c1ccccc1)c1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3196614, "pref_name": "1,1,1,5,5,5-HEXAFLUOROPENTANE-2,4-DIONE", "inchikey": "QAMFBRUWYYMMGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H2F6O2/c6-4(7,8)2(12)1-3(13)5(9,10)11/h1H2", "smiles": "O=C(CC(=O)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3239970, "pref_name": "1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,4B,5,6,7,9,10,10A-DODECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, OXYDI-2,1-ETHANEDIYL ESTER, [1R-[1A(1'R*,4'AS*,4'BS*,7'S*,10'AR*),4A\u00df,4BA,7A,10AA]]-", "inchikey": "QSWONYVPBOBZDL-UHFFFAOYSA-N", "inchi": "InChI=1/C44H70O5/c1-29(2)31-11-15-35-33(27-31)13-17-37-41(35,5)19-9-21-43(37,7)39(45)48-25-23-47-24-26-49-40(46)44(8)22-10-20-42(6)36-16-12-32(30(3)4)28-34(36)14-18-38(42)44/h27-32,35-38H,9-26H2,1-8H3", "smiles": "O=C(OCCOCCOC(=O)C1(C)CCCC2(C)C3C(=CC(CC3)C(C)C)CCC12)C4(C)CCCC5(C)C6C(=CC(CC6)C(C)C)CCC45"}, {"compound_id": 3207206, "pref_name": "ETHYL 3-AMINO-4-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHOXY]BUT-2-ENOATE", "inchikey": "OEBFVKDPQVFAPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O5/c1-2-23-14(19)9-11(17)10-22-8-7-18-15(20)12-5-3-4-6-13(12)16(18)21/h3-6,9H,2,7-8,10,17H2,1H3", "smiles": "CCOC(=O)C=C(N)COCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3427974, "pref_name": "(2R,3R,4S,5R)-2-(4-AMINO-5-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLTETRAHYDROFURAN-3,4-DIOL ", "inchikey": "LRMZNUOUHIHVSD-WOUKDFQISA-N", "inchi": "InChI=1S/C12H16N4O3/c1-5-3-16(11-7(5)10(13)14-4-15-11)12-9(18)8(17)6(2)19-12/h3-4,6,8-9,12,17-18H,1-2H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1", "smiles": "C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C)c3c(N)ncnc23"}, {"compound_id": 3433119, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-1-(3-FLUOROPHENYL)-2-OXOETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "UXRYTSMMFYGYDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClFN4O2S/c1-15-11-12-20(14-21(15)26)31(25(33)23-16(2)29-30-34-23)22(17-7-6-8-18(27)13-17)24(32)28-19-9-4-3-5-10-19/h6-8,11-14,19,22H,3-5,9-10H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3cccc(F)c3)C(=O)c4snnc4C"}, {"compound_id": 3436126, "pref_name": "1-ALLYLCARBAMOYLMETHYL-3-CARBAMOYL-PYRIDINIUM CHLORIDE", "inchikey": "SJAJLBYCDABIGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O2.ClH/c1-2-5-13-10(15)8-14-6-3-4-9(7-14)11(12)16;/h2-4,6-7H,1,5,8H2,(H2-,12,13,15,16);1H", "smiles": "[Cl-].NC(=O)c1ccc[n+](CC(=O)NCC=C)c1"}, {"compound_id": 3239292, "pref_name": "BENZAMIDE, 3-AMINO-4-METHOXY-", "inchikey": "INCJNDAQNPWMPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H2,10,11)", "smiles": "COc1ccc(cc1N)C(=O)N"}, {"compound_id": 3435556, "pref_name": "3-CHLORO-N-(4-CHLORO-2-(2-((6-CHLOROPYRIDIN-3-YL)METHYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)-2,2-DIMETHYLPROPANAMIDE", "inchikey": "ISCJIXRUVIUQTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21Cl3N4O2/c1-11-6-13(21)7-14(16(11)25-18(28)19(2,3)10-20)17(27)26-24-9-12-4-5-15(22)23-8-12/h4-8,24H,9-10H2,1-3H3,(H,25,28)(H,26,27)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccc(Cl)nc2)c1NC(=O)C(C)(C)CCl"}, {"compound_id": 3250079, "pref_name": "STRICTAMINE", "inchikey": "LITYYRLWHAQJQS-ZYJJEPLOSA-N", "inchi": "InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3-/t13-,16-,17?,20-/m0/s1", "smiles": "C/C=C1/CN2CC[C@]34C([C@H]1C[C@H]2C3=NC5=CC=CC=C45)C(=O)OC"}, {"compound_id": 3427390, "pref_name": "8-METHYL-7-(2-METHYL-ALLYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULEN-1-ONE", "inchikey": "IIUBASIWSTXESN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O/c1-10(2)7-17-9-12-5-4-6-13-14(12)18(8-11(17)3)15(19)16-13/h4-6,11H,1,7-9H2,2-3H3,(H,16,19)", "smiles": "CC1CN2C(=O)Nc3cccc(CN1CC(=C)C)c23"}, {"compound_id": 3246184, "pref_name": "BIS(2,6-DICHLOROBENZOIC) ANHYDRIDE", "inchikey": "CGDWAVBBLJTVDO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H6Cl4O3/c15-7-3-1-4-8(16)11(7)13(19)21-14(20)12-9(17)5-2-6-10(12)18/h1-6H", "smiles": "O=C(OC(=O)C=1C(Cl)=CC=CC1Cl)C=2C(Cl)=CC=CC2Cl"}, {"compound_id": 3196859, "pref_name": "VANADIUM TRICHLORIDE OXIDE", "inchikey": "JBIQAPKSNFTACH-UHFFFAOYSA-K", "inchi": "InChI=1S/3ClH.O.V/h3*1H;;/q;;;;+3/p-3", "smiles": "Cl[V](Cl)(Cl)=O"}, {"compound_id": 3439316, "pref_name": "1-(2-(3-BROMO-2-FLUOROPHENYL)-7-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-N,N-DIMETHYLMETHANAMINE", "inchikey": "YWNRPEXEKHLCHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17BrFN3/c1-11-7-8-22-14(10-21(2)3)17(20-15(22)9-11)12-5-4-6-13(18)16(12)19/h4-9H,10H2,1-3H3", "smiles": "CN(C)Cc1c(nc2cc(C)ccn12)c3cccc(Br)c3F"}, {"compound_id": 3443080, "pref_name": "4-METHYL-N-((1,1,3-TRIOXO-2,3-DIHYDROBENZO[D]ISOTHIAZOL-2YL)CARBONYL)BENZENESULFONAMIDE", "inchikey": "CRPHBJOSYNZUSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O6S2/c1-10-6-8-11(9-7-10)24(20,21)16-15(19)17-14(18)12-4-2-3-5-13(12)25(17,22)23/h2-9H,1H3,(H,16,19)", "smiles": "Cc1ccc(cc1)S(=O)(=O)NC(=O)N2C(=O)c3ccccc3S2(=O)=O"}, {"compound_id": 3251625, "pref_name": "XIPRANOLOL", "inchikey": "NCDUZGLNHCZFNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33NO2/c1-15(2)24-13-20(25)14-26-23(21-16(3)9-7-10-17(21)4)22-18(5)11-8-12-19(22)6/h7-12,15,20,23-25H,13-14H2,1-6H3", "smiles": "CC(C)NCC(O)COC(c1c(C)cccc1C)c2c(C)cccc2C"}, {"compound_id": 3200808, "pref_name": "FLURAZOLE", "inchikey": "MKQSWTQPLLCSOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7ClF3NO2S/c13-11-17-9(12(14,15)16)8(20-11)10(18)19-6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "FC(F)(F)c1nc(Cl)sc1C(=O)OCc1ccccc1"}, {"compound_id": 3428898, "pref_name": "METHYL PARATHIONE", "inchikey": "RLBIQVVOMOPOHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3", "smiles": "COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3452624, "pref_name": "N'-(PHENYLMETHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "NLUZVPCKAJHXDK-GIDUJCDVSA-N", "inchi": "InChI=1S/C11H7F3N4OS/c12-11(13,14)9-8(20-18-16-9)10(19)17-15-6-7-4-2-1-3-5-7/h1-6H,(H,17,19)/b15-6+", "smiles": "FC(F)(F)c1nnsc1C(=O)N\\N=C\\c2ccccc2"}, {"compound_id": 2128449, "pref_name": "THIAMPHENICOL", "inchikey": "OTVAEFIXJLOWRX-NXEZZACHSA-N", "inchi": "InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1", "smiles": "CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1"}, {"compound_id": 3243381, "pref_name": "O-PHENYLENE DIBENZOATE", "inchikey": "LVTPRIAGCBEGPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O4/c21-19(15-9-3-1-4-10-15)23-17-13-7-8-14-18(17)24-20(22)16-11-5-2-6-12-16/h1-14H", "smiles": "O=C(Oc1ccccc1OC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3432626, "pref_name": "DEMETON S", "inchikey": "GRPRVIYRYGLIJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3", "smiles": "CCOP(=O)(OCC)SCCSCC"}, {"compound_id": 3443157, "pref_name": "(3-(FURAN-2-YL)-5-HYDROXY-5-(TRIFLUOROMETHYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "FWESDAYQDRKVQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F3N3O3/c15-14(16,17)13(22)8-10(11-2-1-7-23-11)19-20(13)12(21)9-3-5-18-6-4-9/h1-7,22H,8H2", "smiles": "OC1(CC(=NN1C(=O)c2ccncc2)c3occc3)C(F)(F)F"}, {"compound_id": 3429151, "pref_name": "XANTHONE", "inchikey": "JNELGWHKGNBSMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H", "smiles": "O=C1c2ccccc2Oc3ccccc13"}, {"compound_id": 3238782, "pref_name": "(6R-TRANS)-7-AMINO-8-OXO-3-((1H-1,2,3-TRIAZOL-4-YLTHIO)METHYL)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "MLOZJRLUNNFSGD-HZGVNTEJSA-N", "inchi": "InChI=1S/C10H11N5O3S2/c11-6-8(16)15-7(10(17)18)4(3-20-9(6)15)2-19-5-1-12-14-13-5/h1,6,9H,2-3,11H2,(H,17,18)(H,12,13,14)/t6-,9+/m0/s1", "smiles": "NC1C2SCC(=C(N2C1=O)C(=O)O)CSc1n[nH]nc1"}, {"compound_id": 3262289, "pref_name": "2,6-DIMETHYLOCT-6-EN-2-OL", "inchikey": "CWMHVHGNKIXPOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,6-8H2,1-4H3/b9-5+", "smiles": "C/C=C(C)/CCCC(C)(C)O"}, {"compound_id": 3234009, "pref_name": "2-ETHYL-2-[[2-[(HYDROXYMETHOXY)METHYL]-2-(HYDROXYMETHYL)BUTOXY]METHYL]PROPANE-1,3-DIOL", "inchikey": "PEEHVRSXZAMXJF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28O6/c1-3-12(5-14,6-15)8-18-9-13(4-2,7-16)10-19-11-17/h14-17H,3-11H2,1-2H3", "smiles": "OCOCC(CO)(COCC(CO)(CO)CC)CC"}, {"compound_id": 3254759, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-DIAMINO-5-NITRO-", "inchikey": "SDICTISQCKLMEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9N3O4/c15-7-4-5-8(16)12-11(7)13(18)6-2-1-3-9(17(20)21)10(6)14(12)19/h1-5H,15-16H2", "smiles": "Nc1c2C(=O)c3c(C(=O)c2c(N)cc1)c(ccc3)[N+](=O)[O-]"}, {"compound_id": 3245319, "pref_name": "1-TETRADECANETHIOL", "inchikey": "GEKDEMKPCKTKEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3", "smiles": "CCCCCCCCCCCCCCS"}, {"compound_id": 3238648, "pref_name": "DOQUALAST", "inchikey": "HMZDSBSMNLBGIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N2O3/c16-12-9-7-8(13(17)18)4-5-10(9)14-11-3-1-2-6-15(11)12/h1-7H,(H,17,18)", "smiles": "OC(=O)c1ccc2N=C3C=CC=CN3C(=O)c2c1"}, {"compound_id": 3257150, "pref_name": "AMINES, TALLOW, 6+2 EO (R=CH3)", "inchikey": "MBUHVKZOBOSDSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37NO8/c1-18(2-6-21-8-4-19)3-7-22-10-12-24-14-16-26-17-15-25-13-11-23-9-5-20/h19-20H,2-17H2,1H3", "smiles": "OCCOCCN(CCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3260761, "pref_name": "QUINMERAC", "inchikey": "ALZOLUNSQWINIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)", "smiles": "CC1=CN=C2C(=C1)C=CC(=C2C(=O)O)Cl"}, {"compound_id": 3237070, "pref_name": "2-TETRADECYLOCTADECYL 2-HEXYLDECANOATE", "inchikey": "IYAMYTGYXORBLO-UHFFFAOYSA-N", "inchi": "InChI=1/C48H96O2/c1-5-9-13-17-20-22-24-26-27-29-31-33-35-38-42-46(41-37-34-32-30-28-25-23-21-18-14-10-6-2)45-50-48(49)47(43-39-16-12-8-4)44-40-36-19-15-11-7-3/h46-47H,5-45H2,1-4H3", "smiles": "O=C(OCC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)C(CCCCCC)CCCCCCCC"}, {"compound_id": 3436791, "pref_name": "(7-(4-FLUOROBENZYLIDENE)-3-(4-FLUOROPHENYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOL-2-YL)(PHENYL)METHANONE", "inchikey": "JBRNEVFTJPFTDM-HEHNFIMWSA-N", "inchi": "InChI=1S/C27H22F2N2O/c28-22-13-9-18(10-14-22)17-21-7-4-8-24-25(21)30-31(27(32)20-5-2-1-3-6-20)26(24)19-11-15-23(29)16-12-19/h1-3,5-6,9-17,24,26H,4,7-8H2/b21-17+", "smiles": "Fc1ccc(\\C=C\\2/CCCC3C(N(N=C23)C(=O)c4ccccc4)c5ccc(F)cc5)cc1"}, {"compound_id": 3435882, "pref_name": "6-BROMO-3-(4-(3-CHLORO-2-OXO-4-(3,4,5-TRIMETHOXYPHENYL)AZETIDIN-1-YL)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "QCGPPOVPSUTVKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H30BrCl3N4O5/c1-50-31-17-22(18-32(51-2)37(31)52-3)36-34(43)39(49)47(36)25-14-12-24(13-15-25)46-33(44-30-16-11-23(40)20-26(30)38(46)48)19-21-7-4-5-10-29(21)45-35-27(41)8-6-9-28(35)42/h4-18,20,34,36,45H,19H2,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl"}, {"compound_id": 3225157, "pref_name": "ISOVALERYL-COENZYME A", "inchikey": "UYVZIWWBJMYRCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)", "smiles": "CC(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23"}, {"compound_id": 3431014, "pref_name": "(-)-6-O-DESMETHYLANTOFINE ", "inchikey": "BFZAOGGSKQRCNS-CYBMUJFWSA-N", "inchi": "InChI=1S/C22H23NO3/c1-25-21-10-18-16-8-13-4-3-7-23(13)12-20(16)15-6-5-14(24)9-17(15)19(18)11-22(21)26-2/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3/t13-/m1/s1", "smiles": "COc1cc2c3C[C@H]4CCCN4Cc3c5ccc(O)cc5c2cc1OC"}, {"compound_id": 3202102, "pref_name": "1-BROMOPENTADECANE", "inchikey": "JKOTZBXSNOGCIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H31Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-15H2,1H3", "smiles": "C(CCCCCCCBr)CCCCCCC"}, {"compound_id": 3201403, "pref_name": "TUBERACTINOMYCIN A", "inchikey": "JCTPGOAHEVLZAB-PRPOONDPSA-N", "inchi": "InChI=1S/C25H43N13O11/c26-2-1-15(41)9(27)3-16(42)32-11-5-30-23(48)18(10-4-17(43)37-24(28)36-10)38-20(45)12(6-31-25(29)49)33-21(46)13(7-39)35-22(47)14(8-40)34-19(11)44/h6,9-11,13-15,17-18,39-41,43H,1-5,7-8,26-27H2,(H,30,48)(H,32,42)(H,33,46)(H,34,44)(H,35,47)(H,38,45)(H3,28,36,37)(H3,29,31,49)/b12-6-/t9-,10-,11+,13+,14+,15-,17+,18+/m1/s1", "smiles": "C1[C@@H](NC(=N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=CNC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H]([C@@H](CCN)O)N"}, {"compound_id": 3441836, "pref_name": "2-CHLORO-1-(3-(4-CHLOROOXAZOL-5-YL)-1H-INDOL-1-YL)PROPAN-1-ONE", "inchikey": "WACSCBKBXIOEIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2N2O2/c1-8(15)14(19)18-6-10(12-13(16)17-7-20-12)9-4-2-3-5-11(9)18/h2-8H,1H3", "smiles": "CC(Cl)C(=O)n1cc(c2ocnc2Cl)c3ccccc13"}, {"compound_id": 3210633, "pref_name": "TRISODIUM 7-[[4-[[4-[[6-[(4-AMINOBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOYL]AMINO]-O-TOLYL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "DZSJSWXRTVFCNO-UHFFFAOYSA-K", "inchi": "InChI=1/C41H31N7O12S3.3Na/c1-22-16-29(13-15-35(22)47-46-31-11-6-25-18-32(61(52,53)54)21-36(34(25)20-31)62(55,56)57)43-41(51)24-4-9-28(10-5-24)45-48-38-37(63(58,59)60)19-26-17-30(12-14-33(26)39(38)49)44-40(50)23-2-7-27(42)8-3-23;;;/h2-21,49H,42H2,1H3,(H,43,51)(H,44,50)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(C=C3)C(=O)NC4=CC=C(N=NC5=CC=C6C=C(C=C(C6=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C4)C)C2O)S(=O)(=O)[O-])C7=CC=C(N)C=C7"}, {"compound_id": 3447979, "pref_name": "N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)ACETAMIDE", "inchikey": "SZQUASQJPJLBKQ-SFQUDFHCSA-N", "inchi": "InChI=1S/C13H11F3N2OS/c1-8-7-18(12(20-8)17-9(2)19)11-5-3-4-10(6-11)13(14,15)16/h3-7H,1-2H3/b17-12+", "smiles": "CC(=O)\\N=C/1\\SC(=CN1c2cccc(c2)C(F)(F)F)C"}, {"compound_id": 3195290, "pref_name": "3-METHYLHEXAN-2-OL", "inchikey": "IRLSKJITMWPWNY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O/c1-4-5-6(2)7(3)8/h6-8H,4-5H2,1-3H3", "smiles": "OC(C)C(C)CCC"}, {"compound_id": 2123042, "pref_name": "ARIPIPRAZOLE", "inchikey": "CEUORZQYGODEFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)", "smiles": "O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1"}, {"compound_id": 3222621, "pref_name": "TIANAFAC", "inchikey": "QNJIHQOPIPJYLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClO2S/c1-6-8-4-7(12)2-3-9(8)15-10(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14)", "smiles": "Cc1c(CC(O)=O)sc2ccc(Cl)cc12"}, {"compound_id": 3250752, "pref_name": "1,1,2,2-TETRABROMOETHANE", "inchikey": "QXSZNDIIPUOQMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H", "smiles": "BrC(Br)C(Br)Br"}, {"compound_id": 3446815, "pref_name": "DIETHYLENE GLYCOL DIISOBUTANOATE", "inchikey": "MNBUMRSEKNGNCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O5/c1-9(2)11(13)16-7-5-15-6-8-17-12(14)10(3)4/h9-10H,5-8H2,1-4H3", "smiles": "CC(C)C(=O)OCCOCCOC(=O)C(C)C"}, {"compound_id": 3208883, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 19 EO", "inchikey": "OXZNDMNJHVZZGQ-OUKQBFOZSA-N", "inchi": "InChI=1S/C56H113NO19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-58-21-23-60-25-27-62-29-31-64-33-35-66-37-39-68-41-43-70-45-47-72-49-51-74-53-55-76-56-54-75-52-50-73-48-46-71-44-42-69-40-38-67-36-34-65-32-30-63-28-26-61-24-22-59-20-18-57/h12-13H,2-11,14-57H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3438301, "pref_name": "7-CHLORO-3-(4-(DIMETHYLAMINO)BENZYLIDENE AMINO)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "BAXIRBCAMKLHQP-MFKUBSTISA-N", "inchi": "InChI=1S/C23H19ClN4O/c1-27(2)19-11-8-16(9-12-19)15-25-28-22(17-6-4-3-5-7-17)26-21-14-18(24)10-13-20(21)23(28)29/h3-15H,1-2H3/b25-15+", "smiles": "CN(C)c1ccc(\\C=N\\N2C(=O)c3ccc(Cl)cc3N=C2c4ccccc4)cc1"}, {"compound_id": 3213496, "pref_name": "6-(BENZOYLMETHYLAMINO)HEXANOIC ACID", "inchikey": "CXANSQSOXRVOKL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO3/c1-15(11-7-3-6-10-13(16)17)14(18)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,16,17)", "smiles": "O=C(O)CCCCCN(C(=O)C=1C=CC=CC1)C"}, {"compound_id": 2320078, "pref_name": "CENISERTIB", "inchikey": "KSOVGRCOLZZTPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)", "smiles": "Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1"}, {"compound_id": 2128158, "pref_name": "SELADELPAR", "inchikey": "JWHYSEDOYMYMNM-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1", "smiles": "CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1"}, {"compound_id": 3256153, "pref_name": "BENZYLOXYAMINE", "inchikey": "XYEOALKITRFCJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c8-9-6-7-4-2-1-3-5-7/h1-5H,6,8H2", "smiles": "[H+].[Cl-].NOCc1ccccc1"}, {"compound_id": 3258908, "pref_name": "QUINUPRAMINE", "inchikey": "JCBQCKFFSPGEDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2", "smiles": "C1CN2CCC1C(C2)N1c2ccccc2CCc2ccccc12"}, {"compound_id": 3235275, "pref_name": "12H-DIBENZO[D,G][1,3,2]DIOXAPHOSPHOCIN, 2,4,8,10-TETRAKIS(1,1-DIMETHYLETHYL)-6-HYDROXY-, 6-OXIDE, SODIUM SALT", "inchikey": "ZHROMWXOTYBIMF-UHFFFAOYSA-M", "inchi": "InChI=1S/C29H43O4P/c1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9/h14-17H,13H2,1-12H3,(H,30,31)", "smiles": "[Na+].CC(C)(C)c1cc(c2OP(=O)([O-])Oc3c(cc(cc3Cc2c1)C(C)(C)C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3233506, "pref_name": "3-IODOHEXANE", "inchikey": "QQKICFXKOIDMSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13I/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3", "smiles": "IC(CC)CCC"}, {"compound_id": 3437517, "pref_name": "5-CHLORO-3-(PROP-2-EN-1-YL)-1,3-BENZOXAZOL-2(3H)-ONE", "inchikey": "QRRNAEXZIDFDBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClNO2/c1-2-5-12-8-6-7(11)3-4-9(8)14-10(12)13/h2-4,6H,1,5H2", "smiles": "Clc1ccc2OC(=O)N(CC=C)c2c1"}, {"compound_id": 3206447, "pref_name": "BIS[4-[(5-SULPHO-1-NAPHTHYL)AZO]NAPHTHALENE-1-DIAZONIUM] SULPHATE", "inchikey": "DRUQSZGIJLBIJU-UHFFFAOYSA-N", "inchi": "InChI=1/2C20H12N4O3S.H2O4S/c2*21-22-17-11-12-19(14-6-2-1-5-13(14)17)24-23-18-9-3-8-16-15(18)7-4-10-20(16)28(25,26)27;1-5(2,3)4/h2*1-12H;(H2,1,2,3,4)", "smiles": "N#[N+]C1=CC=C(N=NC2=CC=CC=3C2=CC=CC3S(=O)(=O)O)C=4C=CC=CC14.N#[N+]C1=CC=C(N=NC2=CC=CC=3C2=CC=CC3S(=O)(=O)O)C=4C=CC=CC14.O=S(=O)([O-])[O-]"}, {"compound_id": 3435422, "pref_name": "SARCOLOBINE", "inchikey": "HJDODWXISWRQIF-RNPWIZMZSA-N", "inchi": "InChI=1S/C23H22O7/c1-22(2)18-17-12(29-21(18)22)6-5-10-19(17)30-16-9-28-13-8-15(27-4)14(26-3)7-11(13)23(16,25)20(10)24/h5-8,16,18,21,25H,9H2,1-4H3/t16-,18?,21?,23-/m1/s1", "smiles": "COc1cc2OC[C@H]3Oc4c5C6C(Oc5ccc4C(=O)[C@@]3(O)c2cc1OC)C6(C)C"}, {"compound_id": 3449666, "pref_name": "PANTONEURINE AB", "inchikey": "RHABCRQHZGGHKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15Br2ClO/c1-6-4-5-7(10(2,3)13)14-8(6)9(11)12/h4,7-9H,5H2,1-3H3", "smiles": "CC1=CCC(OC1C(Br)Br)C(C)(C)Cl"}, {"compound_id": 3219796, "pref_name": "2-BUTENE, 2,3-DIMETHYL-", "inchikey": "WGLLSSPDPJPLOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12/c1-5(2)6(3)4/h1-4H3", "smiles": "CC(=C(C)C)C"}, {"compound_id": 3226991, "pref_name": "2,2'-[(1-METHYLETHYLIDENE)BIS[(2,6-DIBROMO-4,1-PHENYLENE)OXYMETHYLENE]]BIS[OXIRANE]", "inchikey": "ZJRAAAWYHORFHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Br4O4/c1-21(2,11-3-15(22)19(16(23)4-11)28-9-13-7-26-13)12-5-17(24)20(18(25)6-12)29-10-14-8-27-14/h3-6,13-14H,7-10H2,1-2H3", "smiles": "CC(C)(c1cc(Br)c(OCC2CO2)c(Br)c1)c1cc(Br)c(OCC2CO2)c(Br)c1"}, {"compound_id": 3255379, "pref_name": "(2R,3R,4R,5S,6S)-6-[2,2-BIS(BROMOMETHYL)-3-HYDROXYPROPOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "JQFPAHSMEUXVKF-GBMPTNJUSA-N", "inchi": "InChI=1S/C11H18Br2O8/c12-1-11(2-13,3-14)4-20-10-7(17)5(15)6(16)8(21-10)9(18)19/h5-8,10,14-17H,1-4H2,(H,18,19)/t5-,6-,7+,8-,10+/m1/s1", "smiles": "C(C(CBr)(CO)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O)Br"}, {"compound_id": 3227141, "pref_name": "TENATOPRAZOLE", "inchikey": "ZBFDAUIVDSSISP-UHFFFAOYNA-N", "inchi": "InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)/t24-/m0/s1", "smiles": "COc1nc2c(cc1)nc([nH]2)S(=O)Cc1ncc(C)c(OC)c1C"}, {"compound_id": 3260200, "pref_name": "1,2,3,5,6,7,8,8A-OCTAHYDRO-8,8-DIMETHYLNAPHTHALENE-2-METHANOL", "inchikey": "NBXUINSCGNNOCY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-13(2)7-3-4-11-6-5-10(9-14)8-12(11)13/h6,10,12,14H,3-5,7-9H2,1-2H3", "smiles": "OCC1CC=C2CCCC(C)(C)C2C1"}, {"compound_id": 3219236, "pref_name": "2,5-DICHLORO-3-NITROBENZOIC ACID", "inchikey": "AUAXYMOBWXOEQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)", "smiles": "OC(=O)c1cc(Cl)cc(c1Cl)[N+](=O)[O-]"}, {"compound_id": 3429782, "pref_name": "(E)-1-(4-PIPERAZIN-1-YL-PHENYL)-3-(3,4,5-TRIMETHOXYPHENYL)-PROP-2-EN-1-ONE ", "inchikey": "FIPZPJGIWGVVTQ-RUDMXATFSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-26-20-14-16(15-21(27-2)22(20)28-3)4-9-19(25)17-5-7-18(8-6-17)24-12-10-23-11-13-24/h4-9,14-15,23H,10-13H2,1-3H3/b9-4+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc(cc2)N3CCNCC3)cc(OC)c1OC"}, {"compound_id": 3454585, "pref_name": "(E)-N-(2-(IMIDAZOLIDIN-2-YLIDENE)-2-NITROETHYLIDENE)ANILINE", "inchikey": "AJCMZSWKHXSAAO-RIYZIHGNSA-N", "inchi": "InChI=1S/C11H12N4O2/c16-15(17)10(11-12-6-7-13-11)8-14-9-4-2-1-3-5-9/h1-5,8,12-13H,6-7H2/b14-8+", "smiles": "[O-][N+](=O)C(=C1NCCN1)\\C=N\\c2ccccc2"}, {"compound_id": 3221226, "pref_name": "PINITOL", "inchikey": "DSCFFEYYQKSRSV-KLJZZCKASA-N", "inchi": "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1", "smiles": "CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3442024, "pref_name": "3-((2,4-DIMETHOXYPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "RXZPQYSGIQNNSF-PFONDFGASA-N", "inchi": "InChI=1S/C16H19NO5/c1-9(2)17-8-12(18)14(16(17)20)15(19)11-6-5-10(21-3)7-13(11)22-4/h5-7,9,19H,8H2,1-4H3/b15-14-", "smiles": "COc1ccc(\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O)c(OC)c1"}, {"compound_id": 3438986, "pref_name": "4-(4-(4-AMINOPHENYL)-6-(2-HYDROXYPHENYL)-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)BUTANENITRILE", "inchikey": "FEDRJKOAFYYQKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4OS/c21-11-3-4-12-26-20-23-17(14-7-9-15(22)10-8-14)13-18(24-20)16-5-1-2-6-19(16)25/h1-2,5-10,13,18,25H,3-4,12,22H2,(H,23,24)", "smiles": "Nc1ccc(cc1)C2=CC(NC(=N2)SCCCC#N)c3ccccc3O"}, {"compound_id": 3196905, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, POLYMER WITH ETHYL 2-PROPENOATE AND ?-OCTADECYL-? -(2-PROPENYLOXY)POLY(OXY-1,2-ETHANEDIYL)", "inchikey": "GHQHNKLDFWMSJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-23-22-24-20-4-2/h4H,2-3,5-23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOCCOCC=C.CCOC(=O)C=C.CC(=C)C(O)=O"}, {"compound_id": 3246195, "pref_name": "PERFLUORONONADECANOIC ACID", "inchikey": "OOIOCQXPBHHQGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19HF37O2/c20-2(21,1(57)58)3(22,23)4(24,25)5(26,27)6(28,29)7(30,31)8(32,33)9(34,35)10(36,37)11(38,39)12(40,41)13(42,43)14(44,45)15(46,47)16(48,49)17(50,51)18(52,53)19(54,55)56/h(H,57,58)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3232163, "pref_name": "FLUZOPERINE", "inchikey": "NGUIETUITAYQOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19FN2O2/c1-3-18(4-2)10-9-13-14(17-15(19)20-13)11-5-7-12(16)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3", "smiles": "CCN(CC)CCC1=C(NC(=O)O1)c2ccc(F)cc2"}, {"compound_id": 3228383, "pref_name": "HYDROGEN 5,6-DICHLORO-2-[3-[2H-BENZIMIDAZOL-2-YLIDENE-5,6-DICHLORO-1-ETHYL-1,3-DIHYDRO-3-(4-SULPHONATOBUTYL)]PROPEN-1-YL]-1-ETHYL-3-(4-SULPHONATOBUTYL)-1H-BENZIMIDAZOLIUM, SODIUM SALT", "inchikey": "CXMTVYYZZGALHX-UHFFFAOYSA-O", "inchi": "InChI=1S/C29H34Cl4N4O6S2/c1-3-34-24-16-20(30)22(32)18-26(24)36(12-5-7-14-44(38,39)40)28(34)10-9-11-29-35(4-2)25-17-21(31)23(33)19-27(25)37(29)13-6-8-15-45(41,42)43/h9-11,16-19H,3-8,12-15H2,1-2H3,(H-,38,39,40,41,42,43)/p+1", "smiles": "[Na+].CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CCCC[S]([O-])(=O)=O)/N(CCCC[S]([O-])(=O)=O)c4cc(Cl)c(Cl)cc14"}, {"compound_id": 3194675, "pref_name": "3-CARBETHOXYPSORALEN", "inchikey": "CFQAMEDTKHNQTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O5/c1-2-17-13(15)10-6-9-5-8-3-4-18-11(8)7-12(9)19-14(10)16/h3-7H,2H2,1H3", "smiles": "CCOC(=O)c1cc2cc3c(occ3)cc2oc1=O"}, {"compound_id": 3256806, "pref_name": "7-METHYLISATIN", "inchikey": "UEHZKEABUOAZSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)", "smiles": "Cc1cccc2c1NC(=O)C2=O"}, {"compound_id": 3440510, "pref_name": "(S)-(4-CHLOROPHENYL)(CYCLOPROPYL)METHANOL", "inchikey": "CLKPSDBTSRWVOQ-JTQLQIEISA-N", "inchi": "InChI=1S/C10H11ClO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7,10,12H,1-2H2/t10-/m0/s1", "smiles": "O[C@@H](C1CC1)c2ccc(Cl)cc2"}, {"compound_id": 3440372, "pref_name": "1-[2-CHLORO-3-(4,5-DIHYDRO-ISOXAZOL-3-YL)-4-METHANESULFONYL-PHENYL]-BUTANE-1,2,3-TRIONE-2-OXIME", "inchikey": "ZSHLTUKTPFXWFJ-SSZFMOIBSA-N", "inchi": "InChI=1S/C14H13ClN2O6S/c1-7(18)13(16-20)14(19)8-3-4-10(24(2,21)22)11(12(8)15)9-5-6-23-17-9/h3-4,20H,5-6H2,1-2H3/b16-13-", "smiles": "CC(=O)\\C(=N\\O)\\C(=O)c1ccc(c(C2=NOCC2)c1Cl)S(=O)(=O)C"}, {"compound_id": 3244229, "pref_name": "TIN SULPHIDE (SNS2)", "inchikey": "TUTLDIXHQPSHHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/2S.Sn/q2*-2;+4", "smiles": "[S--].[S--].[Sn+4]"}, {"compound_id": 3205963, "pref_name": "DECYL (R)-12-HYDROXYOLEATE", "inchikey": "TXWLKCGKLFGYNO-VNMNUEHBSA-N", "inchi": "InChI=1/C28H54O3/c1-3-5-7-9-10-15-18-22-26-31-28(30)25-21-17-14-12-11-13-16-20-24-27(29)23-19-8-6-4-2/h16,20,27,29H,3-15,17-19,21-26H2,1-2H3", "smiles": "O=C(OCCCCCCCCCC)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3202667, "pref_name": "4-FLUOROPHENOL", "inchikey": "RHMPLDJJXGPMEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H", "smiles": "Oc1ccc(F)cc1"}, {"compound_id": 3435222, "pref_name": "N3-BENZYL-N5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-3,5-DICARBOXAMIDE", "inchikey": "HRMOTPXPJMGKFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22Cl2N6O3/c1-15-11-17(27)12-18(24(35)29-2)22(15)32-26(37)21-13-20(25(36)31-14-16-7-4-3-5-8-16)33-34(21)23-19(28)9-6-10-30-23/h3-13H,14H2,1-2H3,(H,29,35)(H,31,36)(H,32,37)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(nn2c3ncccc3Cl)C(=O)NCc4ccccc4"}, {"compound_id": 3200229, "pref_name": "BENZYLIDENE BISMETHACRYLATE", "inchikey": "SWEHHQLBBNUKMP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16O4/c1-10(2)13(16)18-15(19-14(17)11(3)4)12-8-6-5-7-9-12/h5-9,15H,1,3H2,2,4H3", "smiles": "O=C(OC(OC(=O)C(=C)C)C=1C=CC=CC1)C(=C)C"}, {"compound_id": 2127716, "pref_name": "PEFICITINIB", "inchikey": "DREIJXJRTLTGJC-ZLBJMMTISA-N", "inchi": "InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9?,10-,11+,14-,18-", "smiles": "NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2"}, {"compound_id": 3201568, "pref_name": "N-AC-PCBC-SO", "inchikey": "HWPJYCDRWJJGFK-GPCKVJEVSA-N", "inchi": "InChI=1S/C7H6Cl5NO3S/c8-3(5(10)11)4(9)6(12)17(16)1-2(13)7(14)15/h2H,1,13H2,(H,14,15)/b6-4+/t2-,17?/m0/s1", "smiles": "C([C@@H](C(=O)O)N)S(=O)/C(=C(C(=C(Cl)Cl)Cl)/Cl)/Cl"}, {"compound_id": 3219308, "pref_name": "4-HYDROXY-A,A,4-TRIMETHYLCYCLOHEX-2-ENE-1-METHANOL", "inchikey": "XWFVRMWMBYDDFY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h4,6,8,11-12H,5,7H2,1-3H3", "smiles": "CC(C)(O)C1CCC(C)(O)C=C1"}, {"compound_id": 3208474, "pref_name": "A-CYCLOPROPYL-4-ETHYLBENZYL ALCOHOL", "inchikey": "QAJOIUSWRDELCI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-2-9-3-5-10(6-4-9)12(13)11-7-8-11/h3-6,11-13H,2,7-8H2,1H3", "smiles": "OC(C1=CC=C(C=C1)CC)C2CC2"}, {"compound_id": 3453025, "pref_name": "3-CARBOXAMIDO-2-[2-(N,N'-DIMETHYLETHYLENEDIAMINO)]-4-OXO-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE", "inchikey": "AUJGXVYDVBPSSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5O2S/c1-19(2)8-7-17-13-11(12(16)21)14(22)20-9-5-3-4-6-10(9)23-15(20)18-13/h3-6,17H,7-8H2,1-2H3,(H2,16,21)", "smiles": "CN(C)CCNC1=C(C(=O)N)C(=O)N2C(=N1)Sc3ccccc23"}, {"compound_id": 3249714, "pref_name": "ETHYL 4-[BUTYL[4-[[4,5-DICYANO-1-(CYANOMETHYL)-1H-IMIDAZOL-2-YL]AZO]-M-TOLYL]AMINO]BUTYRATE", "inchikey": "CDJUDFWVUDHYBO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H28N8O2/c1-4-6-12-31(13-7-8-23(33)34-5-2)19-9-10-20(18(3)15-19)29-30-24-28-21(16-26)22(17-27)32(24)14-11-25/h9-10,15H,4-8,12-14H2,1-3H3", "smiles": "N#CC=1N=C(N=NC2=CC=C(C=C2C)N(CCCC(=O)OCC)CCCC)N(C1C#N)CC#N"}, {"compound_id": 3229804, "pref_name": "VINYL VALERATE", "inchikey": "BLZSRIYYOIZLJL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-3-5-6-7(8)9-4-2/h4H,2-3,5-6H2,1H3", "smiles": "O=C(OC=C)CCCC"}, {"compound_id": 3450010, "pref_name": "4-HYDROXY-1-ISOPROPOXY-3-MESITYL-5,5-DIMETHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "BQOSWZRYYAHFHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO3/c1-10(2)22-19-17(21)15(16(20)18(19,6)7)14-12(4)8-11(3)9-13(14)5/h8-10,20H,1-7H3", "smiles": "CC(C)ON1C(=O)C(=C(O)C1(C)C)c2c(C)cc(C)cc2C"}, {"compound_id": 3228010, "pref_name": "DIGITOXIGENIN", "inchikey": "XZTUSOXSLKTKJQ-CESUGQOBSA-N", "inchi": "InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1"}, {"compound_id": 3198522, "pref_name": "SODIUM P-ISOTHIOCYANATOBENZENESULPHONATE MONOHYDRATE", "inchikey": "TYLQYONISARSPL-UHFFFAOYSA-M", "inchi": "InChI=1/C7H5NO3S2.Na.H2O/c9-13(10,11)7-3-1-6(2-4-7)8-5-12;;/h1-4H,(H,9,10,11);;1H2/q;+1;/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=C=S)C=C1.O"}, {"compound_id": 3260721, "pref_name": "9-METHYL-9H-CARBAZOLE-3,6-DIAMINE", "inchikey": "KPIAHQAOODFLBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3/c1-16-12-4-2-8(14)6-10(12)11-7-9(15)3-5-13(11)16/h2-7H,14-15H2,1H3", "smiles": "Cn1c2c(cc(N)cc2)c2c1ccc(N)c2"}, {"compound_id": 3195233, "pref_name": "1-(1-PHENYLCYCLOPENTYL)METHANAMINE", "inchikey": "SJWOFBVBNFLWLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2", "smiles": "NCC1(c2ccccc2)CCCC1"}, {"compound_id": 3197063, "pref_name": "2-SEC-BUTYL-2-ETHYLPROPANE-1,3-DIOL", "inchikey": "FAPQAMNNSKCDTL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O2/c1-4-8(3)9(5-2,6-10)7-11/h8,10-11H,4-7H2,1-3H3", "smiles": "OCC(CO)(CC)C(C)CC"}, {"compound_id": 3214370, "pref_name": "(BROMOMETHYL)TRIMETHYLSILANE", "inchikey": "ACAUYCZBWABOLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11BrSi/c1-6(2,3)4-5/h4H2,1-3H3", "smiles": "C[Si](C)(C)CBr"}, {"compound_id": 3458662, "pref_name": "2-DIBROMOMETHYL-1,3-DIMETHOXYANTHRAQUINONE", "inchikey": "DZZHCWHSPZSGIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Br2O4/c1-22-11-7-10-12(16(23-2)13(11)17(18)19)15(21)9-6-4-3-5-8(9)14(10)20/h3-7,17H,1-2H3", "smiles": "COc1cc2C(=O)c3ccccc3C(=O)c2c(OC)c1C(Br)Br"}, {"compound_id": 3207909, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-DIAMINO-2,3-DIPHENOXY-", "inchikey": "NZTGGRGGJFCKGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18N2O4/c27-21-19-20(24(30)18-14-8-7-13-17(18)23(19)29)22(28)26(32-16-11-5-2-6-12-16)25(21)31-15-9-3-1-4-10-15/h1-14H,27-28H2", "smiles": "Nc1c(Oc2ccccc2)c(Oc2ccccc2)c(N)c2c1C(=O)c1ccccc1C2=O"}, {"compound_id": 3453306, "pref_name": "N-SEC-BUTYL-2-CYANO-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "MKYDLZXLYBVSRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N3OS2/c1-5-9(2)14-11(16)12(8-13)17-6-10(7-18-12)15(3)4/h9-10H,5-7H2,1-4H3,(H,14,16)", "smiles": "CCC(C)NC(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3195253, "pref_name": "ROXINDOLE", "inchikey": "HGEYJZMMUGWEOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2", "smiles": "Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c4ccccc4)c2c1"}, {"compound_id": 3459095, "pref_name": "3-(3-AMINOPROPYL)-5-(5'-FLUORO-2'-METHOXYBIPHENYL-3-YL)-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "QBDVCDLIGDLLIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18FN3O3/c1-24-16-7-6-14(19)11-15(16)12-4-2-5-13(10-12)17-21-22(9-3-8-20)18(23)25-17/h2,4-7,10-11H,3,8-9,20H2,1H3", "smiles": "COc1ccc(F)cc1c2cccc(c2)C3=NN(CCCN)C(=O)O3"}, {"compound_id": 3451058, "pref_name": "(1R,2R,6S,7S,9S,10R,11S,12R,13R,15R)-2,6,9,11,15-PENTAHYDROXY-7,10-DIMETHYL-3-METHYLIDENE-13-(2-PHENYLHYDRAZIN-1-YL)-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "PYRINZYNCYDWOG-XEVAVSHMSA-N", "inchi": "InChI=1S/C31H39N3O9/c1-17(2)28(39)23(41-22(36)20-12-9-15-32-20)30(34-33-19-10-7-6-8-11-19)24(4)16-27(38)25(28,5)31(40,43-30)29(42-27)21(35)18(3)13-14-26(24,29)37/h6-12,15,17,21,23,32-35,37-40H,3,13-14,16H2,1-2,4-5H3/t21-,23-,24+,25+,26+,27+,28-,29-,30+,31-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(NNc4ccccc4)O[C@]5(O)[C@@]1(C)[C@]6(O)C[C@@]3(C)[C@@]7(O)CCC(=C)[C@@H](O)[C@]57O6"}, {"compound_id": 3246233, "pref_name": "[2-[[2-HYDROXY-1-(HYDROXYMETHYL)-2-(4-NITROPHENYL)ETHYL]AMINO]-2-OXOETHYL]TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "RPUBORWQSLGALI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21N3O5.ClH/c1-17(2,3)8-13(19)15-12(9-18)14(20)10-4-6-11(7-5-10)16(21)22;/h4-7,12,14,18,20H,8-9H2,1-3H3;1H", "smiles": "[Cl-].O=C(NC(CO)C(O)C1=CC=C(C=C1)[N+](=O)[O-])C[N+](C)(C)C"}, {"compound_id": 3230290, "pref_name": "PIBECARB", "inchikey": "OTIZTAXUFMCICV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c1-13(2,3)12(15)16-9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)C(=O)OCC(=O)c1ccccc1"}, {"compound_id": 3219651, "pref_name": "2-PROPEN-1-YL 2-(CYCLOHEXYLOXY)ACETATE", "inchikey": "MBUYSYKXSMTIPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2,10H,1,3-9H2", "smiles": "C=CCOC(=O)COC1CCCCC1"}, {"compound_id": 3245391, "pref_name": "CYTOCHALASIN B", "inchikey": "GBOGMAARMMDZGR-TYHYBEHESA-N", "inchi": "InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1", "smiles": "C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)Cc4ccccc4)C)O)O"}, {"compound_id": 3238368, "pref_name": "BENZOIC ACID, 2-HYDROXY-3-METHYL-, METHYL ESTER", "inchikey": "SUHLUMKZPUMAFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5,10H,1-2H3", "smiles": "COC(=O)c1c(O)c(C)ccc1"}, {"compound_id": 3221340, "pref_name": "1,3,8-NAPHTHALENERTRIOL", "inchikey": "USWUTUCXLQBQCG-UHFFFAOYSA-N", "smiles": "C1=CC2=CC(=CC(=C2C(=C1)O)O)O"}, {"compound_id": 3201987, "pref_name": "4,4'-THIODIPHENOL", "inchikey": "VWGKEVWFBOUAND-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H", "smiles": "OC1=CC=C(SC2=CC=C(O)C=C2)C=C1"}, {"compound_id": 3437235, "pref_name": "4-(6-OXO-3-(4'-METHOXYPHENYL)-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)-N-PHENYLCARBAMOTHIOYL)BENZENESULFONAMIDE", "inchikey": "GITDDWAQKWLCGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4O4S2/c1-32-20-11-7-17(8-12-20)22-15-16-23(29)28(26-22)19-9-13-21(14-10-19)34(30,31)27-24(33)25-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H2,25,27,33)", "smiles": "COc1ccc(cc1)C2=NN(C(=O)CC2)c3ccc(cc3)S(=O)(=O)NC(=S)Nc4ccccc4"}, {"compound_id": 3447641, "pref_name": "AUROPOLIN", "inchikey": "KIOYVCPFPAIZEA-QYVGYWIBSA-N", "inchi": "InChI=1S/C24H30O9/c1-13-19-20(27)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13,21(28)33-19)9-17(32-15(3)26)16-6-8-29-10-16/h6,8,10,13,17-19,21,28H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,19+,21+,22+,23-,24+/m1/s1", "smiles": "C[C@@H]1[C@@H]2O[C@H](O)[C@@]1(C[C@H](OC(=O)C)c3cocc3)[C@H]4CCC[C@]5(CO5)[C@]4(COC(=O)C)C2=O"}, {"compound_id": 3250087, "pref_name": "N-(3-AMINOPROPYL)-N'-METHYLPROPANE-1,3-DIAMINE", "inchikey": "RUFPEZGNIWGNQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H19N3/c1-9-5-3-7-10-6-2-4-8/h9-10H,2-8H2,1H3", "smiles": "CNCCCNCCCN"}, {"compound_id": 3456474, "pref_name": "(3AR,4R,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 4-METHYLBENZOATE", "inchikey": "ZLXJDJZUDGZVFB-RGVCCXDYSA-N", "inchi": "InChI=1S/C31H32O9/c1-16-7-9-17(10-8-16)30(32)40-28-20-14-23(35-3)22(34-2)13-19(20)26(27-21(28)15-39-31(27)33)18-11-24(36-4)29(38-6)25(12-18)37-5/h7-14,21,26-28H,15H2,1-6H3/t21-,26+,27-,28-/m0/s1", "smiles": "COc1cc2[C@H](OC(=O)c3ccc(C)cc3)[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c2cc1OC"}, {"compound_id": 3451851, "pref_name": "2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)-N-PHENYLACETAMIDE", "inchikey": "PNBIKJRBPDYJEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O3S/c1-13-19-18(15-10-6-7-11-16(15)27(25,26)22(19)2)21-23(13)12-17(24)20-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3,(H,20,24)", "smiles": "CN1c2c(C)n(CC(=O)Nc3ccccc3)nc2c4ccccc4S1(=O)=O"}, {"compound_id": 3205249, "pref_name": "BENZO[A]PENTACENE", "inchikey": "PLKNNIMJRPBOSW-UHFFFAOYSA-N", "inchi": "InChI=1/C26H16/c1-2-7-19-12-22-15-24-16-26-20(10-9-17-5-3-4-8-25(17)26)13-23(24)14-21(22)11-18(19)6-1/h1-16H", "smiles": "C=1C=CC2=CC3=CC=4C=C5C(C=CC=6C=CC=CC65)=CC4C=C3C=C2C1"}, {"compound_id": 3458238, "pref_name": "1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 2-ISOPROPYL-5-METHYL-PHENYL ESTER", "inchikey": "RQUZADPMEKLGBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N3O2/c1-17(2)21-12-11-18(3)14-23(21)30-25(29)22-16-28(20-9-5-4-6-10-20)27-24(22)19-8-7-13-26-15-19/h4-17H,1-3H3", "smiles": "CC(C)c1ccc(C)cc1OC(=O)c2cn(nc2c3cccnc3)c4ccccc4"}, {"compound_id": 3449440, "pref_name": "6-BUTYL-2-ISOTHYMOXY-4H-1,3,2-BENZODIOXAPHOSPHORIN 2-SULFIDE", "inchikey": "QVGDJPWSYCZLNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27O3PS/c1-5-6-7-17-9-11-20-18(13-17)14-22-25(26,23-20)24-21-10-8-16(4)12-19(21)15(2)3/h8-13,15H,5-7,14H2,1-4H3", "smiles": "CCCCc1ccc2OP(=S)(Oc3ccc(C)cc3C(C)C)OCc2c1"}, {"compound_id": 3429342, "pref_name": "2-(4-((4'-CHLORO-4-SULFAMOYLBIPHENYL-2-YL)METHOXY)PHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "PEORIWUYJQYMKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H30ClN3O5S/c34-25-11-6-21(7-12-25)29-16-15-28(43(35,40)41)18-24(29)20-42-27-13-8-22(9-14-27)32-36-30-19-23(33(38)39)10-17-31(30)37(32)26-4-2-1-3-5-26/h6-19,26H,1-5,20H2,(H,38,39)(H2,35,40,41)", "smiles": "NS(=O)(=O)c1ccc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3246569, "pref_name": "ADENOSINE 5'-PHOSPHATE", "inchikey": "UDMBCSSLTHHNCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)", "smiles": "Nc1ncnc2n(cnc12)C3OC(CO[P](O)(O)=O)C(O)C3O"}, {"compound_id": 3211130, "pref_name": "1-(2-CHLOROETHOXY)-3-(2,3-DIBROMOPROPOXY)PROPAN-2-OL", "inchikey": "QHOBDFATZLJVHB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15Br2ClO3/c9-3-7(10)4-14-6-8(12)5-13-2-1-11/h7-8,12H,1-6H2", "smiles": "ClCCOCC(O)COCC(Br)CBr"}, {"compound_id": 3216552, "pref_name": "LUTEOSKYRIN", "inchikey": "KXNUPFFSGSRABD-UHFFFAOYNA-N", "inchi": "InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3/t13-,14+,17-,18+,23-,24-,29+,30-/m1/s1", "smiles": "Cc1cc(O)c2C(=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)c8c(O)cc(C)c(O)c8C(=O)C467)C35C(=O)c2c1O)O"}, {"compound_id": 3215936, "pref_name": "1-[[(1-OXOHEXADECYL)OXY]METHYL]-2-[(1-OXOOCTADECYL)OXY]ETHYL (E)-9-OCTADECENOATE", "inchikey": "QXPXMOHHFYONAC-BYCLXTJYSA-N", "inchi": "InChI=1/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,52H,4-25,27,29-51H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3237844, "pref_name": "C15 ALCOHOL, 4 EO, 6 PO", "inchikey": "OKQGZJXRBBSHDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H84O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-46-30-36(2)48-32-38(4)50-34-40(6)52-35-41(7)51-33-39(5)49-31-37(3)47-29-28-45-27-26-44-25-24-43-23-21-42/h36-42H,8-35H2,1-7H3", "smiles": "CCCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3213593, "pref_name": "BIS(NONYLPHENYL) GLUTARATE", "inchikey": "XOLPFCCYOWNLPE-UHFFFAOYSA-N", "inchi": "InChI=1/C35H52O4/c1-3-5-7-9-11-13-15-22-30-24-17-19-26-32(30)38-34(36)28-21-29-35(37)39-33-27-20-18-25-31(33)23-16-14-12-10-8-6-4-2/h17-20,24-27H,3-16,21-23,28-29H2,1-2H3", "smiles": "O=C(OC=1C=CC=CC1CCCCCCCCC)CCCC(=O)OC=2C=CC=CC2CCCCCCCCC"}, {"compound_id": 3230265, "pref_name": "ETHANOL, 2,2'-[[3-CHLORO-4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]IMINO]BIS-", "inchikey": "BUXMFCOMCSLYMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16Cl2N4O4/c17-13-9-11(21(5-7-23)6-8-24)1-3-15(13)19-20-16-4-2-12(22(25)26)10-14(16)18/h1-4,9-10,23-24H,5-8H2/b20-19+", "smiles": "OCCN(CCO)c1cc(Cl)c(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3245857, "pref_name": "ELANZEPINE", "inchikey": "RHKBAJPBFPEGRH-PTNGSMBKSA-N", "inchi": "InChI=1S/C19H21ClN2/c1-3-22(4-2)12-11-15-16-7-5-6-8-18(16)21-19-13-14(20)9-10-17(15)19/h5-11,13,21H,3-4,12H2,1-2H3/b15-11-", "smiles": "CCN(CC)CC=C/1c2ccccc2Nc3cc(Cl)ccc13"}, {"compound_id": 2126211, "pref_name": "CERDULATINIB", "inchikey": "BGLPECHZZQDNCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)", "smiles": "CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1"}, {"compound_id": 3209332, "pref_name": "HEXAKIS(1H,1H,3H-TETRAFLUOROPROPOXY)PHOSPHAZENE", "inchikey": "WAVNXLRSYAMQNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F24N3O6P3/c19-7(20)13(31,32)1-46-52(47-2-14(33,34)8(21)22)43-53(48-3-15(35,36)9(23)24,49-4-16(37,38)10(25)26)45-54(44-52,50-5-17(39,40)11(27)28)51-6-18(41,42)12(29)30/h7-12H,1-6H2", "smiles": "FC(F)C(F)(F)COP1(OCC(F)(F)C(F)F)=NP(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)=NP(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)=N1"}, {"compound_id": 3429527, "pref_name": "(S)-2-(5-(3-(4-(5,6-DIHYDRO-4H-CYCLOPENTA[D]THIAZOL-2-YL)-2-PROPYLPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "FQTHEIJACHCXRP-FQEVSTJZSA-N", "inchi": "InChI=1S/C29H33NO4S/c1-2-5-21-16-22(29-30-25-6-3-7-27(25)35-29)10-13-26(21)34-15-4-14-33-23-11-12-24-19(17-23)8-9-20(24)18-28(31)32/h10-13,16-17,20H,2-9,14-15,18H2,1H3,(H,31,32)/t20-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc5CCCc5s4"}, {"compound_id": 3437165, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(5-ISOPROPOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "AMMWWJNVNONGRF-PNODFLSHSA-N", "inchi": "InChI=1S/C23H29N5O5/c1-12(2)32-16-8-4-5-13-14(16)6-3-7-15(13)27-21-18-22(25-10-24-21)28(11-26-18)23-20(31)19(30)17(9-29)33-23/h4-5,8,10-12,15,17,19-20,23,29-31H,3,6-7,9H2,1-2H3,(H,24,25,27)/t15?,17-,19-,20-,23-/m1/s1", "smiles": "CC(C)Oc1cccc2C(CCCc12)Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O"}, {"compound_id": 3230561, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-[3-(4-MORPHOLINYL)PROPYL]-", "inchikey": "OTEFEXJNJQIESQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O3/c21-17-13-15-5-2-1-4-14(15)12-16(17)18(22)19-6-3-7-20-8-10-23-11-9-20/h1-2,4-5,12-13,21H,3,6-11H2,(H,19,22)", "smiles": "Oc1c(cc2ccccc2c1)C(=O)NCCCN1CCOCC1"}, {"compound_id": 3440485, "pref_name": "4-METHYL-(4'-NITRO)CINNAMANILIDE", "inchikey": "URTZKYQLKQHAFO-IZZDOVSWSA-N", "inchi": "InChI=1S/C16H14N2O3/c1-12-2-7-14(8-3-12)17-16(19)11-6-13-4-9-15(10-5-13)18(20)21/h2-11H,1H3,(H,17,19)/b11-6+", "smiles": "Cc1ccc(NC(=O)\\C=C\\c2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3222167, "pref_name": "BENZOIC ACID, 2,3,5-TRICHLORO-6-HYDROXY-, PENTYL ESTER", "inchikey": "LSJXFRHMMURWFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13Cl3O3/c1-2-3-4-5-18-12(17)9-10(15)7(13)6-8(14)11(9)16/h6,16H,2-5H2,1H3", "smiles": "CCCCCOC(=O)c1c(O)c(Cl)cc(Cl)c1Cl"}, {"compound_id": 2126364, "pref_name": "CXL-1020", "inchikey": "RZRWBKKAFHXNEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO5S2/c1-14(10,11)6-4-2-3-5-7(6)15(12,13)8-9/h2-5,8-9H,1H3", "smiles": "CS(=O)(=O)c1ccccc1S(=O)(=O)NO"}, {"compound_id": 3208665, "pref_name": "3-(4-METHYLCYCLOHEX-3-EN-1-YL)BUTANAL", "inchikey": "VJYFMQREUJXCQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,8,10-11H,4-7H2,1-2H3", "smiles": "CC(CC=O)C1CCC(=CC1)C"}, {"compound_id": 3444481, "pref_name": "4-(3-OXO-3-((TRIFLUOROMETHYL)(5-(N-(4-(TRIFLUOROMETHYL)PHENYL)SULFAMOYL)NAPHTHALEN-1-YL)AMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "GFYCGYACKVRKFF-MHWRWJLKSA-N", "inchi": 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"inchi": "InChI=1S/C12H16O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3", "smiles": "CC(=O)CC(C)(C)c1ccccc1"}, {"compound_id": 3460368, "pref_name": "3-(AMIDO OCTADEC-9-ENYL)-2-[4'-CHLORO PHENYL]-4-THIAZOLIDINONE", "inchikey": "KTULVRTUTQOTAT-KTKRTIGZSA-N", "inchi": "InChI=1S/C27H40ClNO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)29-26(31)22-32-27(29)23-18-20-24(28)21-19-23/h9-10,18-21,27H,2-8,11-17,22H2,1H3/b10-9-", "smiles": "CCCCCCCC\\C=C/CCCCCCCC(=O)N1C(SCC1=O)c2ccc(Cl)cc2"}, {"compound_id": 3193515, "pref_name": "2,4,5-TRIBROMOIMIDAZOLE", "inchikey": "JCGGPCDDFXIVQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HBr3N2/c4-1-2(5)8-3(6)7-1/h(H,7,8)", "smiles": "Brc1nc(Br)c(Br)[nH]1"}, {"compound_id": 3445652, "pref_name": "PREGNENOLONE-DANAZOL-ETHYLENDIAMINE", "inchikey": "WEFQHTCABUKEGE-YWGNVNPISA-N", "inchi": "InChI=1S/C50H69N3O6/c1-7-50(23-19-42-35-10-11-39-36(29-52-25-24-51)45-31(28-53-59-45)27-48(39,5)41(35)18-22-49(42,50)6)58-44(56)15-14-43(55)57-33-16-20-46(3)32(26-33)8-9-34-38-13-12-37(30(2)54)47(38,4)21-17-40(34)46/h1,8,28,33-35,37-38,40-42,52H,9-27,29,51H2,2-6H3/t33-,34-,35+,37+,38-,40-,41-,42-,46-,47+,48-,49-,50+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(=O)O[C@@]5(CC[C@H]6[C@@H]7CCC8=C(CNCCN)c9oncc9C[C@]8(C)[C@H]7CC[C@]56C)C#C"}, {"compound_id": 3196762, "pref_name": "1-(1,2,3,4,5,6,7,8-OCTAHYDRO-2,3,5,5-TETRAMETHYL-2-NAPHTHYL)ETHAN-1-ONE", "inchikey": "LCZYWDBISQLZSE-UHFFFAOYNA-N", "inchi": "InChI=1S/C16H26O/c1-11-9-14-13(7-6-8-15(14,3)4)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3/t11-,16+/m0/s1", "smiles": "CC1CC2=C(CCCC2(C)C)CC1(C)C(=O)C"}, {"compound_id": 2319967, "pref_name": "VABORBACTAM", "inchikey": "IOOWNWLVCOUUEX-WPRPVWTQSA-N", "inchi": "InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1", "smiles": "O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1"}, {"compound_id": 3232510, "pref_name": "ACETIC ACID, SULFO-", "inchikey": "AGGIJOLULBJGTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)", "smiles": "OC(=O)CS(=O)(=O)O"}, {"compound_id": 3209218, "pref_name": "(11\u00df,16A)-9-FLUORO-11-HYDROXY-17,21-[(1-METHOXYPENTYLIDENE)BIS(OXY)]-16-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "ONSZSQMACVSEBO-UHFFFAOYSA-N", "inchi": "InChI=1/C28H39FO6/c1-17-13-21-20-9-8-18-14-19(30)10-11-25(18,2)27(20,29)22(31)15-26(21,3)28(17)23(32)16-34-12-6-5-7-24(33-4)35-28/h10-11,14,17,20-22,24,31H,5-9,12-13,15-16H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C5(OC(OC)CCCCOCC5=O)C4(C)CC(O)C32F)C"}, {"compound_id": 2125595, "pref_name": "VERTEPORFIN", "inchikey": "NJLRKAMQPVVOIU-IXZGEAKMSA-N", "inchi": "InChI=1S/2C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29;1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h2*9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/b2*28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-", "smiles": "C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC.C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(CCC(=O)O)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC"}, {"compound_id": 3449287, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-ETHYL-2-FLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "DXQQVHWHSNCYFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14F3NO/c1-2-10-6-7-11(14(20)8-10)15-9-22-17(21-15)16-12(18)4-3-5-13(16)19/h3-8,15H,2,9H2,1H3", "smiles": "CCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(F)c1"}, {"compound_id": 3260058, "pref_name": "THIAZOLE, 2-(ETHYLTHIO)-4-PHENYL-", "inchikey": "KGLVHCYZWWKBRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NS2/c1-2-13-11-12-10(8-14-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3", "smiles": "CCSc1nc(cs1)c1ccccc1"}, {"compound_id": 3443784, "pref_name": "N-(6-METHYL-2-PYRIDYL)-2-[6-(2-CHLOROBENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "SBYHAVBREBETPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN3O3S/c1-13-5-4-8-19(24-13)25-20(27)12-26-17-10-9-14(11-18(17)30-22(26)29)21(28)15-6-2-3-7-16(15)23/h2-11H,12H2,1H3,(H,24,25,27)", "smiles": "Cc1cccc(NC(=O)CN2C(=O)Sc3cc(ccc23)C(=O)c4ccccc4Cl)n1"}, {"compound_id": 3219084, "pref_name": "1-((3-(DIMETHYLAMINO)PROPYL)AMINO)-(3-(PERFLUORODODECYL))PROPAN-2-OL", "inchikey": "TXTCMAJARJFSCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F25N2O/c1-47(2)5-3-4-46-7-8(48)6-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h8,46,48H,3-7H2,1-2H3", "smiles": "C(NCCCN(C)C)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3215106, "pref_name": "3-METHYL-4-(4-ISOPROPYLPHENYL)BUTAN-2-ONE", "inchikey": "LJIOIEYRNGRXQS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O/c1-10(2)14-7-5-13(6-8-14)9-11(3)12(4)15/h5-8,10-11H,9H2,1-4H3", "smiles": "O=C(C)C(C)CC1=CC=C(C=C1)C(C)C"}, {"compound_id": 3455991, "pref_name": "6-OXO-1-PHENYL-1,6-DIHYDROPYRIDAZIN-3-YL DIMETHYLCARBAMATE", "inchikey": "ZTZVGMKPHTXNDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3/c1-15(2)13(18)19-11-8-9-12(17)16(14-11)10-6-4-3-5-7-10/h3-9H,1-2H3", "smiles": "CN(C)C(=O)OC1=NN(C(=O)C=C1)c2ccccc2"}, {"compound_id": 3441796, "pref_name": "2-(METHYLSULFONYL)-5-(2,6-DIFLUOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "XLQQPFQTFGSMFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6F2N2O3S/c1-17(14,15)9-13-12-8(16-9)7-5(10)3-2-4-6(7)11/h2-4H,1H3", "smiles": "CS(=O)(=O)c1oc(nn1)c2c(F)cccc2F"}, {"compound_id": 3436970, "pref_name": "N,N-BIS(3,5-DIMETHYLPYRAZOL-1-YLMETHYL)-1-HYDROXY-2-AMINOETHANE]", "inchikey": "ZHGCYFVHHLQKKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N5O/c1-11-7-13(3)18(15-11)9-17(5-6-20)10-19-14(4)8-12(2)16-19/h7-8,20H,5-6,9-10H2,1-4H3", "smiles": "Cc1cc(C)n(CN(CCO)Cn2nc(C)cc2C)n1"}, {"compound_id": 3194525, "pref_name": "(6E,22E)-(3R)-9,10-SECOERGOSTA-5(10),6,8,22-TETRAEN-3-OL", "inchikey": "XQFJZHAVTPYDIQ-KGUMUBLBSA-N", "inchi": "InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8-10,12-13,19-20,22,25-27,29H,7,11,14-18H2,1-6H3", "smiles": "OC1CC(C=CC2=CCCC3(C)C2CCC3C(C=CC(C)C(C)C)C)=C(C)CC1"}, {"compound_id": 3196793, "pref_name": "2-(ISOPROPYL)-5-METHYLCYCLOHEXEN-1-YL ACETATE", "inchikey": "ACRDFOPYQAGNPS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9H,5-7H2,1-4H3", "smiles": "O=C(OC1=C(CCC(C)C1)C(C)C)C"}, {"compound_id": 3451499, "pref_name": "(E)-2-AMINO-8-(2,5-DIMETHOXYBENZYLIDENE)-4-(2,5-DIMETHOXYPHENYL)-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILES", "inchikey": "COOLFWWSKMPEIC-FOWTUZBSSA-N", "inchi": "InChI=1S/C27H28N2O5/c1-30-18-8-10-23(32-3)17(13-18)12-16-6-5-7-20-25(22(15-28)27(29)34-26(16)20)21-14-19(31-2)9-11-24(21)33-4/h8-14,25H,5-7,29H2,1-4H3/b16-12+", "smiles": "COc1ccc(OC)c(\\C=C\\2/CCCC3=C2OC(=C(C#N)C3c4cc(OC)ccc4OC)N)c1"}, {"compound_id": 3195338, "pref_name": "ARGIPRESTOCIN", "inchikey": "OXDZADMCOWPSOC-ICBIOJHSSA-N", "inchi": "InChI=1S/C43H67N15O12S2/c1-3-21(2)34-41(69)53-26(12-13-31(45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(48)49)36(64)51-18-33(47)62/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H4,48,49,50)/t21-,24-,25-,26-,27-,28-,29-,30?,34?/m0/s1", "smiles": "CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N3CCCC3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O"}, {"compound_id": 3258918, "pref_name": "2,4,5-T-ISOPROPYL", "inchikey": "SXHQLHGHMREHMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11Cl3O3/c1-6(2)17-11(15)5-16-10-4-8(13)7(12)3-9(10)14/h3-4,6H,5H2,1-2H3", "smiles": "CC(C)OC(=O)COc1c(Cl)cc(Cl)c(Cl)c1"}, {"compound_id": 3237384, "pref_name": "N-5-CHLOROBENZOXAZOL-2-YL ACETAMIDE", "inchikey": "JSYBNEUCRYGVAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClN2O2/c10-5-1-2-7-6(3-5)12-9(14-7)4-8(11)13/h1-3H,4H2,(H2,11,13)", "smiles": "NC(=O)Cc1oc2ccc(Cl)cc2n1"}, {"compound_id": 3437840, "pref_name": "5-AMINO-1-(4-BROMOPHENYL)-3-(4-CHLOROPHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE", "inchikey": "UAJBZRZLXADNOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrClN3O/c17-11-3-7-13(8-4-11)21-16(19)14(9-22)15(20-21)10-1-5-12(18)6-2-10/h1-9H,19H2", "smiles": "Nc1c(C=O)c(nn1c2ccc(Br)cc2)c3ccc(Cl)cc3"}, {"compound_id": 3449311, "pref_name": "3-IODO-N2-ISOPROPYL-N1-(2-METHYL-4-(TRIFLUOROMETHOXY)PHENYL)PHTHALAMIDE", "inchikey": "VTFNFFILEKBQLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F3IN2O3/c1-10(2)24-18(27)16-13(5-4-6-14(16)23)17(26)25-15-8-7-12(9-11(15)3)28-19(20,21)22/h4-10H,1-3H3,(H,24,27)(H,25,26)", "smiles": "CC(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OC(F)(F)F)cc2C"}, {"compound_id": 3232650, "pref_name": "1-PHENYL-2-(PYRIDIN-2-YL)ETHAN-1-ONE", "inchikey": "CMOXTMGJZNCXEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-9H,10H2", "smiles": "O=C(Cc1ncccc1)c1ccccc1"}, {"compound_id": 2319185, "pref_name": "ANDOLAST", "inchikey": "VXEBMQZDPONDFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N9O/c25-15(11-3-1-9(2-4-11)13-17-21-22-18-13)16-12-7-5-10(6-8-12)14-19-23-24-20-14/h1-8H,(H,16,25)(H,17,18,21,22)(H,19,20,23,24)", "smiles": "O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1ccc(-c2nnn[nH]2)cc1"}, {"compound_id": 3234892, "pref_name": "TRIPROPYLTINE HYDRIDE", "inchikey": "NSPWVJAKNXJHEP-UHFFFAOYSA-N", "inchi": "InChI=1S/3C3H7.Sn/c3*1-3-2;/h3*1,3H2,2H3;", "smiles": "CCC[Sn](CCC)CCC |^1:3|"}, {"compound_id": 3430067, "pref_name": "4',5-DI-N-OCTOXY-7-GEM-DIFLUOROMETHYLENATED GENISTEIN", "inchikey": "NFKKPCJWXNGYKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H42F2O5/c1-3-5-7-9-11-13-19-36-25-17-15-24(16-18-25)27-23-38-29-22-26(39-32(33)34)21-28(30(29)31(27)35)37-20-14-12-10-8-6-4-2/h15-18,21-23,32H,3-14,19-20H2,1-2H3", "smiles": "CCCCCCCCOc1ccc(cc1)C2=COc3cc(OC(F)F)cc(OCCCCCCCC)c3C2=O"}, {"compound_id": 3194809, "pref_name": "2,3,4-TRIMETHOXYBENZALDEHYDE", "inchikey": "UCTUXUGXIFRVGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-6H,1-3H3", "smiles": "COc1ccc(C=O)c(OC)c1OC"}, {"compound_id": 3230036, "pref_name": "(Z)-PENT-2-ENYLOXIRANE", "inchikey": "PAMAYFDIVUSTFP-ARJAWSKDSA-N", "inchi": "InChI=1/C7H12O/c1-2-3-4-5-7-6-8-7/h3-4,7H,2,5-6H2,1H3", "smiles": "O1CC1CC=CCC"}, {"compound_id": 2125048, "pref_name": "PREDNISOLONE ACETATE", "inchikey": "LRJOMUJRLNCICJ-JZYPGELDSA-N", "inchi": "InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3211953, "pref_name": "N-L-ALANYL-L-LEUCINE", "inchikey": "RDIKFPRVLJLMER-BQBZGAKWSA-N", "inchi": "InChI=1/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)", "smiles": "O=C(O)C(NC(=O)C(N)C)CC(C)C"}, {"compound_id": 3459678, "pref_name": "(E)-3-(5-(3-HYDROXYBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "LWVZVMBNNAGZMD-VXLYETTFSA-N", "inchi": "InChI=1S/C18H11N3O4/c22-13-6-3-4-11(8-13)10-19-18-21-20-16(25-18)14-9-12-5-1-2-7-15(12)24-17(14)23/h1-10,22H/b19-10+", "smiles": "Oc1cccc(\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O)c1"}, {"compound_id": 3216359, "pref_name": "BIS(ALPHA-METHOXY-P-TOLYL) ETHER", "inchikey": "BMWBYLGWPWDACF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O3/c1-17-11-13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12-18-2/h3-10H,11-12H2,1-2H3", "smiles": "COCc1ccc(Oc2ccc(COC)cc2)cc1"}, {"compound_id": 3194164, "pref_name": "ETHANOL, 2,2'-[[4-[(2,6-DIBROMO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "IICBEPFOXBFUSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22Br2N4O6/c1-13-10-16(26(6-8-32-14(2)28)7-9-33-15(3)29)4-5-20(13)24-25-21-18(22)11-17(27(30)31)12-19(21)23/h4-5,10-12H,6-9H2,1-3H3/b25-24+", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1c(Br)cc(cc1Br)[N+](=O)[O-]"}, {"compound_id": 3235327, "pref_name": "1-[1-(ISOBUTOXY)ETHOXY]-3-METHYLBUTANE", "inchikey": "PFGKDSOUFDQBLI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O2/c1-9(2)6-7-12-11(5)13-8-10(3)4/h9-11H,6-8H2,1-5H3", "smiles": "O(CCC(C)C)C(OCC(C)C)C"}, {"compound_id": 3199198, "pref_name": "3,3,7-TRIMETHYLINDAN-5-OL", "inchikey": "QCHYMSYGCBJIQS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-8-6-9(13)7-11-10(8)4-5-12(11,2)3/h6-7,13H,4-5H2,1-3H3", "smiles": "OC=1C=C(C2=C(C1)C(C)(C)CC2)C"}, {"compound_id": 3211186, "pref_name": "GRAYANOSIDE B", "inchikey": "ANXMAYKAWZAHMB-CMCDTBIBSA-N", "smiles": "C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@@H]4C[C@@H](C([C@]4([C@@H](C3)O)O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O"}, {"compound_id": 3260549, "pref_name": 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"inchi": "InChI=1S/C21H23NO6/c1-25-17-8-6-13-14(10-16(17)24)15(22-11-23)7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1", "smiles": "COC1=C(OC)C(OC)=C2C(CC[C@H](NC=O)C3=CC(=O)C(OC)=CC=C23)=C1"}, {"compound_id": 3260624, "pref_name": "ISOPROPYL LAUROYL SARCOSINATE", "inchikey": "XLCIFRJORZNGEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35NO3/c1-5-6-7-8-9-10-11-12-13-14-17(20)19(4)15-18(21)22-16(2)3/h16H,5-15H2,1-4H3", "smiles": "CCCCCCCCCCCC(=O)N(C)CC(=O)OC(C)C"}, {"compound_id": 3436882, "pref_name": "2-(4-CYANOBENZYLAMINO)-7,8,9,10-TETRAHYDROAZEPINO[2,1-B]QUINAZOLIN-12(6H)-ONE", "inchikey": "DHAYSJYOGXUKLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4O/c22-13-15-5-7-16(8-6-15)14-23-17-9-10-19-18(12-17)21(26)25-11-3-1-2-4-20(25)24-19/h5-10,12,23H,1-4,11,14H2", "smiles": "O=C1N2CCCCCC2=Nc3ccc(NCc4ccc(cc4)C#N)cc13"}, {"compound_id": 3230530, "pref_name": "EPOXY-4-VINYLCYCLOHEXENE", "inchikey": "OLKHRYQRCJLWLL-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C28H29NO5S/c1-3-8-20-18-23(34-22-9-5-4-6-10-22)12-14-25(20)33-16-7-15-32-24-13-11-21(17-19(24)2)26-27(30)29-28(31)35-26/h4-6,9-14,17-18,26H,3,7-8,15-16H2,1-2H3,(H,29,30,31)", "smiles": "CCCc1cc(Oc2ccccc2)ccc1OCCCOc3ccc(cc3C)C4SC(=O)NC4=O"}, {"compound_id": 3198113, "pref_name": "1-BENZYL-4-(ISOPROPYLAMINO)PIPERIDINE-4-CARBONITRILE", "inchikey": "AFWVUHFFBULMAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3/c1-14(2)18-16(13-17)8-10-19(11-9-16)12-15-6-4-3-5-7-15/h3-7,14,18H,8-12H2,1-2H3", "smiles": "CC(C)NC1(CCN(Cc2ccccc2)CC1)C#N"}, {"compound_id": 3440177, "pref_name": "SCOPOLAMINE HYDROBROMIDE TRIHYDRATE", "inchikey": "LACQPOBCQQPVIT-SEYKEWMNSA-N", "inchi": "InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1", "smiles": "O.O.O.Br.CN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4"}, {"compound_id": 3204159, "pref_name": 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BIS[(BENZYL)[4-[[4-(BENZYLETHYLAMINO)PHENYL](5-HYDROXY-2,4-DISULPHONATOPHENYL)METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE](ETHYL)AMMONIUM], CALCIUM SALT", "inchikey": "OASPSVYOSLCRNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H38N2O7S2/c1-3-38(25-27-11-7-5-8-12-27)31-19-15-29(16-20-31)37(33-23-34(40)36(48(44,45)46)24-35(33)47(41,42)43)30-17-21-32(22-18-30)39(4-2)26-28-13-9-6-10-14-28/h5-24,37,40H,3-4,25-26H2,1-2H3,(H,41,42,43)(H,44,45,46)", "smiles": "CCN(Cc1ccccc1)c2ccc(cc2)[C+](c3ccc(cc3)N(CC)Cc4ccccc4)c5cc(O)c(cc5[S](O)(=O)=O)[S](O)(=O)=O"}, {"compound_id": 3221983, "pref_name": "2-HYDRAZINOBENZOIC ACID", "inchikey": "KFGVDCBVGNMCJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c8-9-6-4-2-1-3-5(6)7(10)11/h1-4,9H,8H2,(H,10,11)", "smiles": "NNc1c(cccc1)C(=O)O"}, {"compound_id": 3235541, "pref_name": "3\u00df,17,21-TRIHYDROXY-5\u00df-PREGNAN-20-ONE", "inchikey": "UPTAPIKFKZGAGM-FOVYBZIDSA-N", "inchi": 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"InChI=1/C10H7Cl3O3/c11-8(12)10(15)16-7(9(13)14)6-4-2-1-3-5-6/h1-5,7-8H", "smiles": "O=C(Cl)C(OC(=O)C(Cl)Cl)C=1C=CC=CC1"}, {"compound_id": 3226931, "pref_name": "BENZENESULFONAMIDE, 4-AMINO-N-5-ISOXAZOLYL-", "inchikey": "CVLLLVDWOLWLPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O3S/c10-7-1-3-8(4-2-7)16(13,14)12-9-5-6-11-15-9/h1-6,12H,10H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)Nc1ccno1"}, {"compound_id": 3223927, "pref_name": "2-[[4-[(2-CYANOETHYL)(2-PHENOXYETHYL)AMINO]PHENYL]AZO]-5-NITROBENZONITRILE", "inchikey": "DRTTUVOUBWLRPF-UHFFFAOYSA-N", "inchi": "InChI=1/C24H20N6O3/c25-13-4-14-29(15-16-33-23-5-2-1-3-6-23)21-9-7-20(8-10-21)27-28-24-12-11-22(30(31)32)17-19(24)18-26/h1-3,5-12,17H,4,14-16H2", "smiles": "N#CC1=CC(=CC=C1N=NC2=CC=C(C=C2)N(CCC#N)CCOC=3C=CC=CC3)[N+](=O)[O-]"}, {"compound_id": 3213204, "pref_name": "CLOQUINOZINE", "inchikey": "IQBKPMNLEWNTCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN/c17-15-7-4-13(5-8-15)11-14-6-9-16-3-1-2-10-18(16)12-14/h4-5,7-8,14,16H,1-3,6,9-12H2", "smiles": "Clc1ccc(CC2CCC3CCCCN3C2)cc1"}, {"compound_id": 3434406, "pref_name": "CARABRYL 2-THIOPHENECARBOXYLATE", "inchikey": "QIFHGCRGTGSATJ-HVPVPZAJSA-N", "inchi": "InChI=1S/C20H24O4S/c1-11(23-19(22)17-5-4-8-25-17)6-7-14-15-9-13-12(2)18(21)24-16(13)10-20(14,15)3/h4-5,8,11,13-16H,2,6-7,9-10H2,1,3H3/t11?,13-,14?,15+,16-,20-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4cccs4"}, {"compound_id": 3233847, "pref_name": "TRICLOPYR BUTOTYL", "inchikey": "IVDRCZNHVGQBHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl3NO4/c1-2-3-4-19-5-6-20-11(18)8-21-13-10(15)7-9(14)12(16)17-13/h7H,2-6,8H2,1H3", "smiles": "CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3231133, "pref_name": "1-PROPANAMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXOTETRADECYL)AMINO]-, INNER SALT", "inchikey": "QGCUAFIULMNFPJ-UHFFFAOYSA-O", "inchi": "InChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)", "smiles": "CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O"}, {"compound_id": 2125515, "pref_name": "TRIAMCINOLONE DIACETATE", "inchikey": "XGMPVBXKDAHORN-RBWIMXSLSA-N", "inchi": "InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"}, {"compound_id": 3196307, "pref_name": "N-OCTYL-N-(3-PHENYLPROPYL)OCTAN-1-AMINE", "inchikey": "YTFCNNNASOTATI-UHFFFAOYSA-N", "smiles": "CCCCCCCCN(CCCCCCCC)CCCC1=CC=CC=C1"}, {"compound_id": 3232123, "pref_name": "PERFLUORO-11-(TRIFLUOROMETHYL)DODECANOIC ACID", "inchikey": "CQXLVCXAWBBSDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13HF25O2/c14-2(15,1(39)40)4(17,18)6(21,22)8(25,26)10(29,30)11(31,32)9(27,28)7(23,24)5(19,20)3(16,12(33,34)35)13(36,37)38/h(H,39,40)", "smiles": "O=C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3260592, "pref_name": "BIS((PERFLUORO-15-METHYLHEXADECYL)ETHYL) HYDROGEN PHOSPHATE", "inchikey": "QHIGFJQLSNDTTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H9F70O4P/c39-5(40,9(45,46)13(53,54)17(61,62)21(69,70)25(77,78)29(85,86)33(93,94)31(89,90)27(81,82)23(73,74)19(65,66)15(57,58)11(49,50)7(43,35(97,98)99)36(100,101)102)1-3-111-113(109,110)112-4-2-6(41,42)10(47,48)14(55,56)18(63,64)22(71,72)26(79,80)30(87,88)34(95,96)32(91,92)28(83,84)24(75,76)20(67,68)16(59,60)12(51,52)8(44,37(103,104)105)38(106,107)108/h1-4H2,(H,109,110)", "smiles": "C(O[P](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)(=O)O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3253911, "pref_name": "N-(TERT-BUTYL)-2-ISOPROPYL-2,3-DIMETHYLBUTYRAMIDE", "inchikey": "HLBUUBQQEJBMOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H27NO/c1-9(2)13(8,10(3)4)11(15)14-12(5,6)7/h9-10H,1-8H3,(H,14,15)", "smiles": "CC(C)C(C)(C(C)C)C(=O)NC(C)(C)C"}, {"compound_id": 3257410, "pref_name": "SENKIRKINE", "inchikey": "HPDHKHMHQGCNPE-QLJRNOHWSA-N", "inchi": "InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1", "smiles": "C/C=C1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C"}, {"compound_id": 3220571, "pref_name": "TETRANOR-(+)-S-145", "inchikey": "DYXPIXIKDXPQPD-DSPQJCBJSA-N", "inchi": "InChI=1S/C16H21NO4S/c18-15(19)9-8-14-11-6-7-12(10-11)16(14)17-22(20,21)13-4-2-1-3-5-13/h1-5,11-12,14,16-17H,6-10H2,(H,18,19)/t11-,12+,14+,16+/m1/s1", "smiles": "c1ccc(cc1)S(=O)(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1CCC(=O)O"}, {"compound_id": 3226675, "pref_name": "CIS-2,3-EPOXYBUTANE", "inchikey": "PQXKWPLDPFFDJP-ZXZARUISSA-N", "inchi": "InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4+", "smiles": "C[C@H]1O[C@H]1C"}, {"compound_id": 3202136, "pref_name": "PHENOL, 4-[(PHENYLMETHYL)AMINO]-", "inchikey": "SRYYOKKLTBRLHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-9,14-15H,10H2", "smiles": "Oc1ccc(NCc2ccccc2)cc1"}, {"compound_id": 3217669, "pref_name": "ACETAMIDE, N-(3-BROMO-2-NAPHTHALENYL)-", "inchikey": "LVFGSFGSVRMEDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10BrNO/c1-8(15)14-12-7-10-5-3-2-4-9(10)6-11(12)13/h2-7H,1H3,(H,14,15)", "smiles": "CC(=O)Nc1c(Br)cc2ccccc2c1"}, {"compound_id": 3217711, "pref_name": "3-DODECYLBENZENE-1-SULFONIC ACID", "inchikey": "HRPQWSOMACYCRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21/h12,14-16H,2-11,13H2,1H3,(H,19,20,21)", "smiles": "CCCCCCCCCCCCC1=CC(=CC=C1)S(O)(=O)=O"}, {"compound_id": 2319790, "pref_name": "ABIVERTINIB", "inchikey": "UOFYSRZSLXWIQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)", "smiles": "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1"}, {"compound_id": 2125930, "pref_name": "BEDAQUILINE", "inchikey": "QUIJNHUBAXPXFS-XLJNKUFUSA-N", "inchi": "InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1", "smiles": "COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12"}, {"compound_id": 2128578, "pref_name": "TYRAMINE", "inchikey": "DZGWFCGJZKJUFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2", "smiles": "NCCc1ccc(O)cc1"}, {"compound_id": 3450636, "pref_name": "(-)-(1R,2S,4S,5S)-2-ISOPROPYL-5-METHYLCYCLOHEXANE-1,4-DIYL DIACETATE", "inchikey": "FSRTUVLTWLHBJZ-NZPIUUIZSA-N", "inchi": "InChI=1S/C14H24O4/c1-8(2)12-7-13(17-10(4)15)9(3)6-14(12)18-11(5)16/h8-9,12-14H,6-7H2,1-5H3/t9-,12-,13-,14+/m0/s1", "smiles": "CC(C)[C@@H]1C[C@H](OC(=O)C)[C@@H](C)C[C@H]1OC(=O)C"}, {"compound_id": 3228902, "pref_name": "PICENADOL", "inchikey": "RTOHPIRUUAKHOZ-BBRMVZONSA-N", "inchi": "InChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16-/m0/s1", "smiles": "CCC[C@@]1(CCN(C)C[C@@H]1C)c2cccc(O)c2"}, {"compound_id": 3443588, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(2,5-DIMETHYPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "OSZMLWAXOYZAOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H25ClN4O5S/c1-17-5-6-18(2)25(14-17)33-40(38,39)20-9-7-19(8-10-20)32-29(37)23-16-34(12-13-35)27-21-4-3-11-31-26(21)24(30)15-22(27)28(23)36/h3-11,14-16,33,35H,12-13H2,1-2H3,(H,32,37)", "smiles": "Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(Cl)c5ncccc45)C3=O)cc2)c1"}, {"compound_id": 3261492, "pref_name": "CITRALVA", "inchikey": "HLCSDJLATUNSSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3", "smiles": "CC(C)=CCCC(C)=CC#N"}, {"compound_id": 3235045, "pref_name": "1,4-DIMETHOXY-2-FLUOROBENZENE", "inchikey": "WNCYZVMZKSOPMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9FO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3", "smiles": "COc1ccc(OC)c(F)c1"}, {"compound_id": 3207994, "pref_name": "2-METHYL-1-(3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-YL)PROPAN-1-ONE", "inchikey": "WIAFBAKTXDPMOT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-9(2)12(14)11-6-10(3)7-13(4,5)8-11/h6,9,11H,7-8H2,1-5H3", "smiles": "O=C(C1C=C(C)CC(C)(C)C1)C(C)C"}, {"compound_id": 3446036, "pref_name": "(S)-3-(3-(3-ACETYLPHENYL)-1-BENZYLUREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "ZZCQNGRIIQCFCN-ULUWBBDRSA-N", "inchi": "InChI=1S/C27H33N3O7/c1-16(31)18-11-8-12-19(13-18)29-26(33)30(15-17-9-6-5-7-10-17)20(14-21(28)32)22-23(34-4)24-25(35-22)37-27(2,3)36-24/h5-13,20,22-25H,14-15H2,1-4H3,(H2,28,32)(H,29,33)/t20-,22+,23-,24+,25+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(Cc3ccccc3)C(=O)Nc4cccc(c4)C(=O)C"}, {"compound_id": 3210201, "pref_name": "1,4-BENZENEDISULFONIC ACID, 2-AMINO-5-METHYL-", "inchikey": "YYRVBCBZQPTVEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO6S2/c1-4-2-7(16(12,13)14)5(8)3-6(4)15(9,10)11/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14)", "smiles": "Cc1c(cc(N)c(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3197051, "pref_name": "C11 ALCOHOL, 6 EO, 1 PO", "inchikey": "BMXBYXAGBCKRII-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O8/c1-3-4-5-6-7-8-9-10-11-13-33-25-26(2)34-24-23-32-22-21-31-20-19-30-18-17-29-16-15-28-14-12-27/h26-27H,3-25H2,1-2H3", "smiles": "CCCCCCCCCCCOCC(OCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3433440, "pref_name": "(Z)-3-BENZYL-5-(4-FLUOROBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "XQXYYHFDFQECQG-BOPFTXTBSA-N", "inchi": "InChI=1S/C18H13FO2/c19-16-8-6-14(7-9-16)11-17-12-15(18(20)21-17)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2/b17-11-", "smiles": "Fc1ccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)cc1"}, {"compound_id": 3256876, "pref_name": "2-SULPHOFUMARIC ACID", "inchikey": "YCELPWGPXSJYMB-UPHRSURJSA-N", "inchi": "InChI=1/C4H4O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h1H,(H,5,6)(H,7,8)(H,9,10,11)", "smiles": "O=C(O)C=C(C(=O)O)S(=O)(=O)O"}, {"compound_id": 3254183, "pref_name": "N1-(5-METHOXYISOXAZOL-3-YL)SULPHANILAMIDE", "inchikey": "IOMPMWRTYPIHRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O4S/c1-16-10-6-9(12-17-10)13-18(14,15)8-4-2-7(11)3-5-8/h2-6H,11H2,1H3,(H,12,13)", "smiles": "COc1cc(NS(=O)(=O)c2ccc(N)cc2)no1"}, {"compound_id": 3238086, "pref_name": "3-PENTENOIC ACID, 4-METHYL-, ETHYL ESTER", "inchikey": "YBUMUFVIEWSXLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-4-10-8(9)6-5-7(2)3/h5H,4,6H2,1-3H3", "smiles": "CCOC(=O)CC=C(C)C"}, {"compound_id": 3222158, "pref_name": "3',4'-DIMETHOXYBUTYROPHENONE", "inchikey": "VMDUYDPNEDZGBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-4-5-10(13)9-6-7-11(14-2)12(8-9)15-3/h6-8H,4-5H2,1-3H3", "smiles": "CCCC(=O)c1cc(OC)c(OC)cc1"}, {"compound_id": 3237709, "pref_name": "DIPHENHYDRAMINE CITRATE [USP]", "inchikey": "SPCKHVPPRJWQRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO.C6H8O7/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,17H,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3448419, "pref_name": "ETHYL 2-(N-(DIPHENYLPHOSPHORYL)-P,P-DIPHENYLPHOSPHORIMIDOYLTHIO)PROPANOATE", "inchikey": "PKPUASFDXQBZBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29NO3P2S/c1-3-33-29(31)24(2)36-35(27-20-12-6-13-21-27,28-22-14-7-15-23-28)30-34(32,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h4-24H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)SP(=NP(=O)(c1ccccc1)c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3232590, "pref_name": "4-NONYL-O-CRESOL", "inchikey": "LUQSSEXHMSLJQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-3-4-5-6-7-8-9-10-15-11-12-16(17)14(2)13-15/h11-13,17H,3-10H2,1-2H3", "smiles": "CCCCCCCCCc1cc(C)c(O)cc1"}, {"compound_id": 3231747, "pref_name": "AVASIMIBE", "inchikey": "PTQXTEKSNBVPQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)", "smiles": "CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1"}, {"compound_id": 3456689, "pref_name": "1,1,1-TRIFLUORO-3-(M-TOLYLTHIO)PROPAN-2-ONE", "inchikey": "NUPKJNWUCDBTBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9F3OS/c1-7-3-2-4-8(5-7)15-6-9(14)10(11,12)13/h2-5H,6H2,1H3", "smiles": "Cc1cccc(SCC(=O)C(F)(F)F)c1"}, {"compound_id": 3426794, "pref_name": "(5-METHYL-7-METHYLSULFANYL-IMIDAZO[1,2-A]PYRIMIDIN-2-YL)-PHENYL-METHANONE ", "inchikey": "LKKOKEJLKPMPHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3OS/c1-10-8-13(20-2)17-15-16-12(9-18(10)15)14(19)11-6-4-3-5-7-11/h3-9H,1-2H3", "smiles": "CSc1cc(C)n2cc(nc2n1)C(=O)c3ccccc3"}, {"compound_id": 2123118, "pref_name": "AZELAIC ACID", "inchikey": "BDJRBEYXGGNYIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)", "smiles": "O=C(O)CCCCCCCC(=O)O"}, {"compound_id": 3248641, "pref_name": "BUTANOYL CHLORIDE, 4-BROMO-", "inchikey": "LRTRXDSAJLSRTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6BrClO/c5-3-1-2-4(6)7/h1-3H2", "smiles": "ClC(=O)CCCBr"}, {"compound_id": 3214223, "pref_name": "GALANTHAMINE", "inchikey": "ASUTZQLVASHGKV-JDFRZJQESA-N", "inchi": "InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1", "smiles": "COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24"}, {"compound_id": 3217661, "pref_name": "4-CHLORO-N-ISOPROPYLANILINE", "inchikey": "WQCJXUGBPQKJLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12ClN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3", "smiles": "CC(C)Nc1ccc(Cl)cc1"}, {"compound_id": 3249935, "pref_name": "N,N'-DIACETYLOXAMIDE", "inchikey": "YKLXUKBPDJLLMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O4/c1-3(9)7-5(11)6(12)8-4(2)10/h1-2H3,(H,7,9,11)(H,8,10,12)", "smiles": "CC(=O)NC(=O)C(=O)NC(=O)C"}, {"compound_id": 2124440, "pref_name": "LASMIDITAN", "inchikey": "XEDHVZKDSYZQBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)", "smiles": "CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1"}, {"compound_id": 3230790, "pref_name": "PENTAERYTHRITOL CHLORAL", "inchikey": "OKACKALPXHBEMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2", "smiles": "OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3244516, "pref_name": "ST51033637", "inchikey": "MERMCWRIKDJYCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNOS2/c1-13(2)11(15)16-7-10(14)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3", "smiles": "CN(C)C(=S)SCC(=O)C1=CC=C(C=C1)Cl"}, {"compound_id": 3242413, "pref_name": "CHLOROTHALONIL", "inchikey": "CRQQGFGUEAVUIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14", "smiles": "Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl"}, {"compound_id": 3460104, "pref_name": "1-(2-(4-BROMOPHENYL)-1H-IMIDAZOL-1-YL)-3-O-TOLYLTHIOUREA", "inchikey": "ZPCQCLXTQSVGME-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrN4S/c1-12-4-2-3-5-15(12)20-17(23)21-22-11-10-19-16(22)13-6-8-14(18)9-7-13/h2-11H,1H3,(H2,20,21,23)", "smiles": "Cc1ccccc1NC(=S)Nn2ccnc2c3ccc(Br)cc3"}, {"compound_id": 3231716, "pref_name": "3,5-DIPHENYLPYRIDINE", "inchikey": "VCJOMHSIIOWCPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N/c1-3-7-14(8-4-1)16-11-17(13-18-12-16)15-9-5-2-6-10-15/h1-13H", "smiles": "c1ccc(cc1)c1cc(cnc1)c1ccccc1"}, {"compound_id": 3229841, "pref_name": "DIMETHYL DICARBONATE", "inchikey": "GZDFHIJNHHMENY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O5/c1-7-3(5)9-4(6)8-2/h1-2H3", "smiles": "COC(=O)OC(=O)OC"}, {"compound_id": 3205806, "pref_name": "DETOMIDINE", "inchikey": "RHDJRPPFURBGLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)", "smiles": "CC1=C(C(=CC=C1)CC2=CN=CN2)C"}, {"compound_id": 3239666, "pref_name": "2,2-BIS(HYDROXYMETHYL)BUTYL MYRISTATE", "inchikey": "RGLSVLMKJGBTHW-UHFFFAOYSA-N", "inchi": "InChI=1/C20H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19(23)24-18-20(4-2,16-21)17-22/h21-22H,3-18H2,1-2H3", "smiles": "O=C(OCC(CO)(CO)CC)CCCCCCCCCCCCC"}, {"compound_id": 3240567, "pref_name": "(2H3)ACETIC ANHYDRIDE", "inchikey": "WFDIJRYMOXRFFG-WFGJKAKNSA-N", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3/i1D3,2D3", "smiles": "[2H]C([2H])([2H])C(=O)OC(=O)C([2H])([2H])[2H]"}, {"compound_id": 3227771, "pref_name": "4-[(4-CHLORO-2-METHOXYPHENYL)AZO]-N-(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "KNJBSTFQRPCFFP-UHFFFAOYSA-N", "inchi": "InChI=1/C25H18ClN5O4/c1-35-21-11-14(26)6-8-19(21)30-31-22-16-5-3-2-4-13(16)10-17(23(22)32)24(33)27-15-7-9-18-20(12-15)29-25(34)28-18/h2-12,32H,1H3,(H,27,33)(H2,28,29,34)", "smiles": "O=C1NC2=CC=C(C=C2N1)NC(=O)C3=CC=4C=CC=CC4C(N=NC5=CC=C(Cl)C=C5OC)=C3O"}, {"compound_id": 2320018, "pref_name": "IPODATE", "inchikey": "YQNFBOJPTAXAKV-OMCISZLKSA-N", "inchi": "InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/b16-6+", "smiles": "CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I"}, {"compound_id": 3437472, "pref_name": 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"CC(C)(C)c1ccc(cc1)c1cc(c(O)cc1)C(C)(C)C"}, {"compound_id": 3203749, "pref_name": "TRIDECANE", "inchikey": "IIYFAKIEWZDVMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3", "smiles": "CCCCCCCCCCCCC"}, {"compound_id": 3196038, "pref_name": "5-ETHYL-4-METHYL-2-(2-METHYLPROPYL)-THIAZOLINE", "inchikey": "KQXISUWXTVZWDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NS/c1-5-9-8(4)11-10(12-9)6-7(2)3/h7,9-10H,5-6H2,1-4H3", "smiles": "CCC1C(=NC(S1)CC(C)C)C"}, {"compound_id": 3248752, "pref_name": "1,1'-(6-OXIDO-1,3,5-TRIAZINE-2,4-DIYL)BIS(1-METHYLPIPERIDINIUM) TETRAFLUOROBORATE(1-)", "inchikey": "OXKJLXPBCCPGKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26N5O/c1-19(9-5-3-6-10-19)13-16-14(18-15(21)17-13)20(2)11-7-4-8-12-20/h3-12H2,1-2H3/q+1/p+1", "smiles": "[B+3].[F-].[F-].[F-].[F-].C[N+]1(CCCCC1)c1nc(nc([O-])n1)[N+]1(C)CCCCC1"}, {"compound_id": 3440537, "pref_name": "ISOPROPYL ISONICOTINATE", "inchikey": "FBDVYRNKUYCAGB-UHFFFAOYSA-N", "inchi": 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"CC1=C(OCc2cccc(-c3ccccc3)c2Br)C=C(OCc2cccnc2)C(CN[C@@H](CO)C(=O)OC(C)C)C1"}, {"compound_id": 3199129, "pref_name": "MEXACARBATE", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)", "smiles": "CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1"}, {"compound_id": 3194398, "pref_name": "[D-ASP3,DHA7]MC-E(OME)E(OME)", "inchikey": "HWVHMIUFTWETCB-NPBCHJBDSA-N", "inchi": "InChI=1S/C47H65N7O16/c1-25(22-26(2)36(68-6)23-30-12-10-9-11-13-30)14-15-31-27(3)41(59)53-34(46(64)65)16-19-37(55)48-28(4)42(60)49-29(5)43(61)52-33(18-21-40(58)70-8)45(63)54-35(47(66)67)24-38(56)50-32(44(62)51-31)17-20-39(57)69-7/h9-15,22,26-27,29,31-36H,4,16-21,23-24H2,1-3,5-8H3,(H,48,55)(H,49,60)(H,50,56)(H,51,62)(H,52,61)(H,53,59)(H,54,63)(H,64,65)(H,66,67)/b15-14+,25-22+/t26-,27-,29+,31-,32-,33-,34+,35+,36-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCC(=O)OC)NC(=O)C[C@@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3460372, "pref_name": "(Z)-5-(3-AZIDO-4-METHYLSTYRYL)-1,2,3-TRIMETHOXYBENZENE", "inchikey": "XTVWQVXEHKLUSG-FPLPWBNLSA-N", "inchi": "InChI=1S/C18H19N3O3/c1-12-5-6-13(9-15(12)20-21-19)7-8-14-10-16(22-2)18(24-4)17(11-14)23-3/h5-11H,1-4H3/b8-7-", "smiles": "COc1cc(\\C=C/c2ccc(C)c(c2)N=[N+]=[N-])cc(OC)c1OC"}, {"compound_id": 3454413, "pref_name": "N-(1-(4-CHLORO-2-METHYLPHENYL)ETHYL)-2-CYANO-3,3-DIMETHYLPENT-4-ENAMIDE", "inchikey": "LMKMQGMNXORTCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClN2O/c1-6-17(4,5)15(10-19)16(21)20-12(3)14-8-7-13(18)9-11(14)2/h6-9,12,15H,1H2,2-5H3,(H,20,21)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C=C)c1ccc(Cl)cc1C"}, {"compound_id": 3438171, "pref_name": "2-OXO-2H-CHROMEN-7-YL 2-(1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETATE", "inchikey": "JIRVUBVJDCMXMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20ClNO6/c1-16-22(15-27(32)35-21-9-5-17-6-12-26(31)36-25(17)14-21)23-13-20(34-2)10-11-24(23)30(16)28(33)18-3-7-19(29)8-4-18/h3-14H,15H2,1-2H3", "smiles": "COc1ccc2c(c1)c(CC(=O)Oc3ccc4C=CC(=O)Oc4c3)c(C)n2C(=O)c5ccc(Cl)cc5"}, {"compound_id": 3253310, "pref_name": "DIPENTADECYL SUCCINATE", "inchikey": "WVKGLXRJHMDLAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-33(35)29-30-34(36)38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCCC"}, {"compound_id": 3433404, "pref_name": "2-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]ACETIC ACID 1-METHYLPROPYL ESTER", "inchikey": "MKNOADOPIFVVDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN5O4/c1-5-14(3)29-18(26)12-23-11-16(25(27)28)19(22(4)13-23)24(6-2)10-15-7-8-17(20)21-9-15/h7-9,14H,5-6,10-13H2,1-4H3", "smiles": "CCC(C)OC(=O)CN1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2"}, {"compound_id": 3215740, "pref_name": "RUTAECARPINE", "inchikey": "ACVGWSKVRYFWRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2", "smiles": "c1ccc2c(c1)c1CCn3c(c1[nH]2)nc1ccccc1c3=O"}, {"compound_id": 3437801, "pref_name": "ISO-PROPYL,BENZYL-1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "WKTNXKIWYZUESG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N4O4S/c1-18(2)37-28(35)25-20(4)31-19(3)24(27(34)36-17-21-12-8-6-9-13-21)26(25)23-16-30-29(38-5)33(23)32-22-14-10-7-11-15-22/h6-16,18,26,31-32H,17H2,1-5H3", "smiles": "CSc1ncc(C2C(=C(C)NC(=C2C(=O)OC(C)C)C)C(=O)OCc3ccccc3)n1Nc4ccccc4"}, {"compound_id": 3234074, "pref_name": "2,2,6-TRIMETHYLCYCLOHEXANEMETHANOL", "inchikey": "WIYBEAHUAVVOHR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-8-5-4-6-10(2,3)9(8)7-11/h8-9,11H,4-7H2,1-3H3", "smiles": "OCC1C(C)CCCC1(C)C"}, {"compound_id": 3445394, "pref_name": "N,N'-BIS(4-CHLOROPHENYL)-2,6-DIMETHYL-4-PHENYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE", "inchikey": "GGHNOEUONMOTEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23Cl2N3O2/c1-16-23(26(33)31-21-12-8-19(28)9-13-21)25(18-6-4-3-5-7-18)24(17(2)30-16)27(34)32-22-14-10-20(29)11-15-22/h3-15,25,30H,1-2H3,(H,31,33)(H,32,34)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)Nc2ccc(Cl)cc2)c3ccccc3)C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3437572, "pref_name": "5-((4-(DIMETHYLAMINO)PHENYLAMINO)(HEPTAN-3-YL(4-NEOPENTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "YWEINOSANVASTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H49N3O4/c1-10-12-13-27(11-2)37(23-25-16-14-24(15-17-25)22-33(3,4)5)30(29-31(38)40-34(6,7)41-32(29)39)35-26-18-20-28(21-19-26)36(8)9/h14-21,27,35H,10-13,22-23H2,1-9H3", "smiles": "CCCCC(CC)N(Cc1ccc(CC(C)(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3)N(C)C"}, {"compound_id": 3233704, "pref_name": "[2-CHLORO-1-(4-HYDROXYPHENYL)-2-OXOETHYL]AMMONIUM CHLORIDE", "inchikey": "MRFJAULKKHVIGF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8ClNO2.ClH/c9-8(12)7(10)5-1-3-6(11)4-2-5;/h1-4,7,11H,10H2;1H", "smiles": "[Cl-].[NH3+]C(C(=O)Cl)c1ccc(O)cc1"}, {"compound_id": 3261169, "pref_name": "P-[2-(TRICHLOROSILYL)ETHYL]BENZENESULPHONYL CHLORIDE", "inchikey": "IHBDUARGLPMOND-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8Cl4O2SSi/c9-15(13,14)8-3-1-7(2-4-8)5-6-16(10,11)12/h1-4H,5-6H2", "smiles": "O=S(=O)(Cl)C1=CC=C(C=C1)CC[Si](Cl)(Cl)Cl"}, {"compound_id": 3222136, "pref_name": "CIS-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLANE-4-METHANOL", "inchikey": "VJZJGRMLFMJRGG-BXUZGUMPSA-N", "inchi": "InChI=1/C14H14Cl2N2O3/c15-10-1-2-12(13(16)5-10)14(8-18-4-3-17-9-18)20-7-11(6-19)21-14/h1-5,9,11,19H,6-8H2", "smiles": "ClC1=CC=C(C(Cl)=C1)C2(OCC(O2)CO)CN3C=NC=C3"}, {"compound_id": 3440324, "pref_name": "(E)-METHYL 2-(2-((3-(1-ACETYL-5-(4-TERT-BUTYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "POIBDXQSIXIAFA-XHLNEMQHSA-N", "inchi": "InChI=1S/C33H36N2O5/c1-22(36)35-31(23-14-16-26(17-15-23)33(2,3)4)19-30(34-35)24-11-9-12-27(18-24)40-20-25-10-7-8-13-28(25)29(21-38-5)32(37)39-6/h7-18,21,31H,19-20H2,1-6H3/b29-21+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C3=NN(C(C3)c4ccc(cc4)C(C)(C)C)C(=O)C"}, {"compound_id": 3214873, "pref_name": "1,6-NAPHTHALENEDISULFONIC ACID, 4-AMINO-", "inchikey": "QUFFRITXLMVPMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO6S2/c11-9-3-4-10(19(15,16)17)7-2-1-6(5-8(7)9)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)", "smiles": "Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 2123266, "pref_name": "CABERGOLINE", "inchikey": "KORNTPPJEAJQIU-KJXAQDMKSA-N", "inchi": "InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1", "smiles": "C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21"}, {"compound_id": 3217920, "pref_name": "3'-DEPHOSPHOCOENZYME A", "inchikey": "KDTSHFARGAKYJN-IBOSZNHHSA-N", "inchi": "InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1", "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)C(C(=O)NCCC(=O)NCCS)O"}, {"compound_id": 3216196, "pref_name": "2-NAPHTHALENESULFONYL CHLORIDE, 6,7-BIS[(PHENYLSULFONYL)OXY]-", "inchikey": "LPVTZQLZNSDOAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15ClO8S3/c23-32(24,25)20-12-11-16-14-21(30-33(26,27)18-7-3-1-4-8-18)22(15-17(16)13-20)31-34(28,29)19-9-5-2-6-10-19/h1-15H", "smiles": "ClS(=O)(=O)c1ccc2cc(OS(=O)(=O)c3ccccc3)c(OS(=O)(=O)c3ccccc3)cc2c1"}, {"compound_id": 3206732, "pref_name": "(2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-PYRIDIN-1-IUM-1-YLOXYOXANE-2-CARBOXYLIC ACID", "inchikey": "KITHDEVLYXWSPB-ZBGLXGBJSA-O", "inchi": "InChI=1S/C11H13NO7/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5-12/h1-9,11,13-15H/p+1/t6-,7-,8+,9-,11-/m1/s1", "smiles": "c1cc[n+](cc1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3447131, "pref_name": "RS-TRANS-4-CHLORO-N-ISOBUTYL-N-(4-METHYLBENZYL)PENT-2-ENAMIDE ", "inchikey": "MHQOIEWKBNOIDG-JXMROGBWSA-N", "inchi": "InChI=1S/C17H24ClNO/c1-13(2)11-19(17(20)10-7-15(4)18)12-16-8-5-14(3)6-9-16/h5-10,13,15H,11-12H2,1-4H3/b10-7+", "smiles": "CC(C)CN(Cc1ccc(C)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3237110, "pref_name": "9H-CARBAZOLE-3-CARBOXAMIDE, N-(4-CHLOROPHENYL)-2-HYDROXY-", "inchikey": "PPLNRTPNYCWODC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN2O2/c20-11-5-7-12(8-6-11)21-19(24)15-9-14-13-3-1-2-4-16(13)22-17(14)10-18(15)23/h1-10,22-23H,(H,21,24)", "smiles": "Oc1c(cc2c([nH]c3c2cccc3)c1)C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3258997, "pref_name": "DISODIUM 5-[(5-ACETAMIDO-2-SULPHONATOPHENYL)AZO]-6-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "PKLWYYWSOGHKLY-UHFFFAOYSA-L", "inchi": "InChI=1/C18H16N4O8S2.2Na/c1-9(23)20-11-3-5-16(32(28,29)30)14(7-11)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18;;/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C(N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-])C"}, {"compound_id": 3222735, "pref_name": "M-ACETYLPHENYL ACETATE", "inchikey": "OTHYPAMNTUGKDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-7(11)9-4-3-5-10(6-9)13-8(2)12/h3-6H,1-2H3", "smiles": "CC(=O)Oc1cc(ccc1)C(=O)C"}, {"compound_id": 3429089, "pref_name": "5,6-DIMETHOXY-2-(3-(1-(4-METHYLPIPERAZIN-1-YL)ETHYL)PHENOXY)-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "WIQVBHOBPDSBBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O4/c1-16(26-10-8-25(2)9-11-26)17-6-5-7-19(12-17)30-23-14-18-13-21(28-3)22(29-4)15-20(18)24(23)27/h5-7,12-13,15-16,23H,8-11,14H2,1-4H3", "smiles": "COc1cc2CC(Oc3cccc(c3)C(C)N4CCN(C)CC4)C(=O)c2cc1OC"}, {"compound_id": 3434301, "pref_name": "(E/Z)-13-(2-(4-BROMO-2-CHLOROPHENOXY)ACETOXYIMINO)-16-METHYLOXACYCLOHEXADECAN-2-ONE", "inchikey": "WQCZDSIKVYVKFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33BrClNO5/c1-18-12-14-20(10-8-6-4-2-3-5-7-9-11-23(28)31-18)27-32-24(29)17-30-22-15-13-19(25)16-21(22)26/h13,15-16,18H,2-12,14,17H2,1H3", "smiles": "CC1CC\\C(=N\\OC(=O)COc2ccc(Br)cc2Cl)\\CCCCCCCCCCC(=O)O1"}, {"compound_id": 3123037, "pref_name": "EZURPIMTROSTAT", "inchikey": "QVXSJSXAVQJXOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31ClN4/c1-25(2,3)29-20-12-14-30(15-13-20)23-16-24(28-22-7-5-4-6-21(22)23)27-17-18-8-10-19(26)11-9-18/h4-11,16,20,29H,12-15,17H2,1-3H3,(H,27,28)", "smiles": "CC(C)(C)NC1CCN(c2cc(NCc3ccc(Cl)cc3)nc3ccccc23)CC1"}, {"compound_id": 3438701, "pref_name": "LEVOFLOXACIN HYDROCHLORIDE", "inchikey": "CAOOISJXWZMLBN-PPHPATTJSA-N", "inchi": "InChI=1S/C18H20FN3O4.ClH/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;/h7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H/t10-;/m0./s1", "smiles": "Cl.C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O"}, {"compound_id": 3212864, "pref_name": "LEUCOMALACHITE GREEN", "inchikey": "WZKXBGJNNCGHIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3", "smiles": "CN(C)c1ccc(cc1)C(c2ccccc2)c3ccc(cc3)N(C)C"}, {"compound_id": 3215963, "pref_name": "2,5-DICHLORO-4'-BIPHENYLOL", "inchikey": "BTORSXCJJIWNIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O/c13-9-3-6-12(14)11(7-9)8-1-4-10(15)5-2-8/h1-7,15H", "smiles": "Oc1ccc(cc1)-c1cc(Cl)ccc1Cl"}, {"compound_id": 3221929, "pref_name": "FD&AMP", "inchikey": "DGOBMKYRQHEFGQ-UHFFFAOYSA-L", "inchi": "InChI=1/C37H36N2O9S3.2Na/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(CC3=CC=CC(=C3)S(=O)(=O)[O-])CC)=C4C=CC(C=C4)=[N+](CC5=CC=CC(=C5)S(=O)(=O)[O-])CC"}, {"compound_id": 3218799, "pref_name": "BIS[[2-(ACRYLOYLOXY)ETHYL]DIETHYLAMMONIUM] SULPHATE", "inchikey": "LPHWEHDDFHKNSK-UHFFFAOYSA-N", "inchi": "InChI=1/2C9H17NO2.H2O4S/c2*1-4-9(11)12-8-7-10(5-2)6-3;1-5(2,3)4/h2*4H,1,5-8H2,2-3H3;(H2,1,2,3,4)", "smiles": "CC[NH+](CC)CCOC(=O)C=C.CC[NH+](CC)CCOC(=O)C=C.[O-]S(=O)(=O)[O-]"}, {"compound_id": 3224803, "pref_name": "9-FLUORO-2,3,4,6,7,12-HEXAHYDROINDOLO[2,3-A]QUINOLIZINE", "inchikey": "PGEIIBNTUIUXKW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15FN2/c16-10-4-5-13-12(9-10)11-6-8-18-7-2-1-3-14(18)15(11)17-13/h3-5,9,17H,1-2,6-8H2", "smiles": "FC=1C=CC=2NC=3C4=CCCCN4CCC3C2C1"}, {"compound_id": 2125344, "pref_name": "SUVOREXANT", "inchikey": "JYTNQNCOQXFQPK-MRXNPFEDSA-N", "inchi": "InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1", "smiles": "Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1"}, {"compound_id": 3436942, "pref_name": "ETHYL 1-TERT-BUTYL-5-PHENYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "ZDJHQDRPEARATK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O2/c1-5-20-15(19)13-11-17-18(16(2,3)4)14(13)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3", "smiles": "CCOC(=O)c1cnn(c1c2ccccc2)C(C)(C)C"}, {"compound_id": 3215224, "pref_name": "5H-INDENO[1,2-B]PYRIDINE", "inchikey": "FWEHZHRUCQRSJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N/c1-2-6-11-9(4-1)8-10-5-3-7-13-12(10)11/h1-7H,8H2", "smiles": "C1c2c(cccc2)c2c1cccn2"}, {"compound_id": 3214340, "pref_name": "2,3-DIFLUOROBENZYL ALCOHOL", "inchikey": "JSFGDUIJQWWBGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2", "smiles": "OCc1cccc(F)c1F"}, {"compound_id": 3229702, "pref_name": "5,7,7-TRIMETHYL-3-AZABICYCLO[3.3.1]NONANAMINE", "inchikey": "CFBJIFBQVHRWIP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22N2/c1-9(2)4-10(3)6-11(12,5-9)8-13-7-10/h13H,4-8,12H2,1-3H3", "smiles": "NC12CNCC(C)(CC(C)(C)C1)C2"}, {"compound_id": 3249231, "pref_name": "CHLOROACETALDEHYDE O-ACETYLOXIME", "inchikey": "NNZSYRJHOFUIEM-ZZXKWVIFSA-N", "inchi": "InChI=1/C4H6ClNO2/c1-4(7)8-6-3-2-5/h3H,2H2,1H3", "smiles": "O=C(ON=CCCl)C"}, {"compound_id": 2324526, "pref_name": "SUVECALTAMIDE", "inchikey": "IQIKXZMPPBEWAD-CQSZACIVSA-N", "inchi": "InChI=1S/C20H23F3N2O2/c1-13(2)16-6-4-15(5-7-16)10-19(26)25-14(3)18-9-8-17(11-24-18)27-12-20(21,22)23/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)/t14-/m1/s1", "smiles": "CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1"}, {"compound_id": 3238034, "pref_name": "2,2-BIS[[(1-OXOOCTYL)OXY]METHYL]-1,3-PROPANEDIYL DIOCTANOATE", "inchikey": "CFRNDJFRRKMHTL-UHFFFAOYSA-N", "inchi": "InChI=1/C37H68O8/c1-5-9-13-17-21-25-33(38)42-29-37(30-43-34(39)26-22-18-14-10-6-2,31-44-35(40)27-23-19-15-11-7-3)32-45-36(41)28-24-20-16-12-8-4/h5-32H2,1-4H3", "smiles": "O=C(OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC"}, {"compound_id": 3223128, "pref_name": "BENZOTHIAZOLIUM, 2-[2-(ACETYLPHENYLAMINO)ETHENYL]-3-ETHYL-", "inchikey": "BGIJLSGWNSIFDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N2OS/c1-3-20-17-11-7-8-12-18(17)23-19(20)13-14-21(15(2)22)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3/q+1", "smiles": "CC[n+]1c(sc2c1cccc2)C=CN(C(=O)C)c1ccccc1"}, {"compound_id": 3229704, "pref_name": "NONYL BUTYRATE", "inchikey": "RVNCBAPCNVAWOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-12-15-13(14)11-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)CCC"}, {"compound_id": 3220045, "pref_name": "METHYL (2E,4E)-2,4-DECADIENOATE", "inchikey": "SFHSEXGIVSBRRK-XBLVEGMJSA-N", "inchi": "InChI=1/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-10H,3-6H2,1-2H3", "smiles": "O=C(OC)C=CC=CCCCCC"}, {"compound_id": 3243209, "pref_name": "2,2-DIMETHYLPROPANETHIOL", "inchikey": "LSUXMVNABVPWMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12S/c1-5(2,3)4-6/h6H,4H2,1-3H3", "smiles": "CC(C)(C)CS"}, {"compound_id": 3256523, "pref_name": "PERFLUOROHEXADECANOIC ACID (PFHXDA)", "inchikey": "OJMBMWRMTMHMSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16HF31O2/c17-2(18,1(48)49)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h(H,48,49)", "smiles": "O=C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3446900, "pref_name": "3-(4-CHLOROPHENYLIMINO)TETRAHYDRO-[1,3,4]THIADIAZOLO[3,4-A]PYRIDAZINE-1(3H)-THIONE", "inchikey": "LKSWAHGLRILKKS-KAMYIIQDSA-N", "inchi": "InChI=1S/C12H12ClN3S2/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11-", "smiles": "Clc1ccc(cc1)\\N=C\\2/SC(=S)N3CCCCN23"}, {"compound_id": 3241016, "pref_name": "PENTABROMOTOLUENE", "inchikey": "OZHJEQVYCBTHJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3", "smiles": "Cc1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3238064, "pref_name": "ETHANOL, 2-[BIS(PHENYLMETHYL)AMINO]-, ACETATE (ESTER)", "inchikey": "DLWLNSLEQLBPMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO2/c1-16(20)21-13-12-19(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11H,12-15H2,1H3", "smiles": "CC(=O)OCCN(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3251298, "pref_name": "3-(TRIFLUOROMETHYL)PHENETHYLIC ALCOHOL", "inchikey": "YDKIPCCKZKQMDT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9F3O/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6,13H,4-5H2", "smiles": "FC(F)(F)C=1C=CC=C(C1)CCO"}, {"compound_id": 3202921, "pref_name": "3-(METHYLTHIO)HEXYL ACETATE", "inchikey": "VIQXICKUKPVFRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3", "smiles": "CCCC(CCOC(C)=O)SC"}, {"compound_id": 3226643, "pref_name": "2-METHOXYETHYL CHLOROFORMATE", "inchikey": "NDYYWMXJZWHRLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO3/c1-7-2-3-8-4(5)6/h2-3H2,1H3", "smiles": "COCCOC(=O)Cl"}, {"compound_id": 3458937, "pref_name": "RAC-2-(E)-(4-METHYL)BENZYLIDENE-6-(N-METHYL-N-PHENYL))AMINOMETHYL-1-(3-METHOXY)PHENYLCYCLOHEXANOL", "inchikey": "JMPPXVNHOJQDCT-LKUDQCMESA-N", "inchi": "InChI=1S/C30H35NO/c1-23-16-18-24(19-17-23)20-25-10-8-12-27(22-31(3)28-13-6-5-7-14-28)30(25,2)26-11-9-15-29(21-26)32-4/h5-7,9,11,13-21,27H,8,10,12,22H2,1-4H3/b25-20+", "smiles": "COc1cccc(c1)C2(C)C(CN(C)c3ccccc3)CCC/C/2=C\\c4ccc(C)cc4"}, {"compound_id": 3255483, "pref_name": "AFLATOXIN G2", "inchikey": "WPCVRWVBBXIRMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3", "smiles": "O=C/4Oc3c1c(OC2OCCC12)cc(OC)c3C5=C4C(=O)OCC5"}, {"compound_id": 3236503, "pref_name": "POLY(OXY-1,2-ETHANEDIYL), ALPHA-PHOSPHONO-OMEGA-(DECYLOXY)-", "inchikey": "PMYUFCGBHZHZNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27O5P/c1-2-3-4-5-6-7-8-9-10-16-11-12-17-18(13,14)15/h2-12H2,1H3,(H2,13,14,15)", "smiles": "CCCCCCCCCCOCCO[P](O)(O)=O"}, {"compound_id": 3198505, "pref_name": "BETA-SANTALOL", "inchikey": "OJYKYCDSGQGTRJ-GQYWAMEOSA-N", "inchi": "InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1", "smiles": "CC(/CO)=C/CCC1(C)C2CCC(C2)C1=C"}, {"compound_id": 3250090, "pref_name": "TAXUSIN", "inchikey": "SKJSIVQEPKBFTJ-HUWILPJBSA-N", "inchi": "InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1", "smiles": "CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C"}, {"compound_id": 3195358, "pref_name": "DEXTRAMYCINE", "inchikey": "WIIZWVCIJKGZOK-IUCAKERBSA-N", "inchi": "InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m0/s1", "smiles": "OC[C@H](NC(=O)C(Cl)Cl)[C@@H](O)C1=CC=C(C=C1)[N+]([O-])=O;OC[C@H](NC(=O)C(Cl)Cl)[C@@H](O)c1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3432925, "pref_name": "KARACOLINE", "inchikey": "HKQZUYOVMYOFIT-DAKPKMGASA-N", "inchi": "InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12?,13+,14+,15?,16+,17?,18+,19?,20+,21+,22-/m1/s1", "smiles": "CCN1C[C@]2(C)CC[C@H](O)[C@@]34C5C[C@H]6[C@H](O)C5[C@](O)(C[C@@H]6OC)[C@@H](CC23)C14"}, {"compound_id": 3251546, "pref_name": "CYCLOHEXANEMETHYLAMINE", "inchikey": "AVKNGPAMCBSNSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2", "smiles": "NCC1CCCCC1"}, {"compound_id": 3454807, "pref_name": "1-(1,3-DIFLUORO-5,5-DIMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)ETHANONE", "inchikey": "OXMMFDJZWKVXQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16F2O/c1-8(17)12-11(15)7-10-9(13(12)16)5-4-6-14(10,2)3/h7H,4-6H2,1-3H3", "smiles": "CC(=O)c1c(F)cc2c(CCCC2(C)C)c1F"}, {"compound_id": 3438562, "pref_name": "[1-(4-CHLORO-BENZOYL)-5-METHOXY-2-METHYL 1H-INDOL-3-YL]ACETIC ACID BENZYL ESTER", "inchikey": "NFFDSMIECKYFBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22ClNO4/c1-17-22(15-25(29)32-16-18-6-4-3-5-7-18)23-14-21(31-2)12-13-24(23)28(17)26(30)19-8-10-20(27)11-9-19/h3-14H,15-16H2,1-2H3", "smiles": "COc1ccc2c(c1)c(CC(=O)OCc3ccccc3)c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3436402, "pref_name": "4-((1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-(BENZYLOXYCARBONYL)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-9-YLOXY)-2,2-DIMETHYL-4-OXOBUTANOIC ACID", "inchikey": "AAKKQNRPJSOZHI-CXXRGSKCSA-N", "inchi": "InChI=1S/C43H64O6/c1-27(2)29-17-22-43(37(47)48-26-28-13-11-10-12-14-28)24-23-41(8)30(35(29)43)15-16-32-40(7)20-19-33(49-34(44)25-38(3,4)36(45)46)39(5,6)31(40)18-21-42(32,41)9/h10-14,27,29-33,35H,15-26H2,1-9H3,(H,45,46)/t29-,30+,31-,32+,33-,35+,40-,41+,42+,43-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OCc6ccccc6"}, {"compound_id": 3226514, "pref_name": "3,3',3''-NITRILOTRIS(PROPIONOHYDRAZIDE)", "inchikey": "PMPWHLYNGLTUHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N7O3/c10-13-7(17)1-4-16(5-2-8(18)14-11)6-3-9(19)15-12/h1-6,10-12H2,(H,13,17)(H,14,18)(H,15,19)", "smiles": "NNC(=O)CCN(CCC(=O)NN)CCC(=O)NN"}, {"compound_id": 3427216, "pref_name": "4-(3-TERT-BUTYLAMINO-PROPOXY)-3-METHYL-BENZOFURAN-2-CARBOXYLIC ACID ETHYL ESTER ", "inchikey": "RIYRHNUSSZPXRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO4/c1-6-22-18(21)17-13(2)16-14(9-7-10-15(16)24-17)23-12-8-11-20-19(3,4)5/h7,9-10,20H,6,8,11-12H2,1-5H3", "smiles": "CCOC(=O)c1oc2cccc(OCCCNC(C)(C)C)c2c1C"}, {"compound_id": 3240616, "pref_name": "8-[1-HYDROXY-6-(PHENYLAMINO)-3-SULPHO-2-NAPHTHYL)AZO]-5-[[7-SULPHO-4-[(3-SULPHOPHENYL)AZO]-1-NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONIC ACID, SODIUM SALT", "inchikey": "ARYBRAFDICBUNV-ABKXMJRLSA-N", "inchi": "InChI=1S/C42H29N7O13S4/c50-42-31-12-9-26(43-25-5-2-1-3-6-25)19-24(31)20-40(66(60,61)62)41(42)49-48-39-18-16-37(33-14-11-30(23-35(33)39)65(57,58)59)46-47-38-17-15-36(32-13-10-29(22-34(32)38)64(54,55)56)45-44-27-7-4-8-28(21-27)63(51,52)53/h1-23,41,43H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b45-44?,47-46?,49-48+", "smiles": "[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1cccc(c1)N=Nc2ccc(N=Nc3ccc(NN=C4C(=O)c5ccc(Nc6ccccc6)cc5C=C4[S]([O-])(=O)=O)c7cc(ccc37)[S]([O-])(=O)=O)c8cc(ccc28)[S]([O-])(=O)=O"}, {"compound_id": 3210484, "pref_name": "PROPANETHIOIC ACID", "inchikey": "KOODSCBKXPPKHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6OS/c1-2-3(4)5/h2H2,1H3,(H,4,5)", "smiles": "CCC(=O)S"}, {"compound_id": 3442166, "pref_name": "3-(4-CHLOROBENZENESELENONYL)-[1,2,4]TRIAZOLE-1-CARBOXYLICACID DIETHYLAMIDE", "inchikey": "MMZRLGSIZWYALN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN4O3Se/c1-3-17(4-2)13(19)18-9-15-12(16-18)22(20,21)11-7-5-10(14)6-8-11/h5-9H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)[Se](=O)(=O)c2ccc(Cl)cc2"}, {"compound_id": 3429795, "pref_name": "3,3'-((4-STYRYLPHENYL)METHYLENE)BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "VNNIAOVTRWFYEW-CCEZHUSRSA-N", "inchi": "InChI=1S/C33H22O6/c34-30-23-10-4-6-12-25(23)38-32(36)28(30)27(29-31(35)24-11-5-7-13-26(24)39-33(29)37)22-18-16-21(17-19-22)15-14-20-8-2-1-3-9-20/h1-19,27,34-35H/b15-14+", "smiles": "OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4ccc(\\C=C\\c5ccccc5)cc4)C(=O)Oc6ccccc16"}, {"compound_id": 3215479, "pref_name": "DECYL HYDROGEN SULPHATE, COMPOUND WITH 1,1',1''-NITRILOTRIPROPAN-2-OL", "inchikey": "OGWGSSCKFORIGO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O4S.C9H21NO3/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13;1-7(11)4-10(5-8(2)12)6-9(3)13/h2-10H2,1H3,(H,11,12,13);7-9,11-13H,4-6H2,1-3H3", "smiles": "CCCCCCCCCCOS(=O)(=O)O.CC(O)CN(CC(C)O)CC(C)O"}, {"compound_id": 3437333, "pref_name": "2-(4-(DIMETHYLAMINO)PHENYL)-3-METHYL-4H-CHROMEN-4-ONE", "inchikey": "QQZVZFHPNLTXPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO2/c1-12-17(20)15-6-4-5-7-16(15)21-18(12)13-8-10-14(11-9-13)19(2)3/h4-11H,1-3H3", "smiles": "CN(C)c1ccc(cc1)C2=C(C)C(=O)c3ccccc3O2"}, {"compound_id": 3433567, "pref_name": "3-(2,5-DICHLOROPHENYLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "IFDJJJWSVMORGH-QLYXXIJNSA-N", "inchi": "InChI=1S/C22H30Cl2N4OS/c23-17-11-12-18(24)19(16-17)26-21-27-28-22(30-21)13-8-6-4-2-1-3-5-7-10-20(29)25-15-9-14-22/h11-12,16H,1-10,13-15H2,(H,25,29)/b26-21-", "smiles": "Clc1ccc(Cl)c(c1)\\N=C\\2/SC3(CCCCCCCCCCC(=O)NCCC3)N=N2"}, {"compound_id": 3200492, "pref_name": "2-(1-(PERFLUOROOCTYL)-2-ETHYLSULFONYLMETHYLAMINO)ETHYL 2-PROPENOATE", "inchikey": "OHZQKIHETAGXCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F17NO4S/c1-3-8(35)38-6-5-34(2)39(36,37)7-4-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3H,1,4-7H2,2H3", "smiles": "C(N([S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C=C"}, {"compound_id": 3236485, "pref_name": "2,4,6-TRIS[[BIS(2-HYDROXYPROPYL)AMINO]METHYL]PHENOL", "inchikey": "BWRQCLMICTXBSB-UHFFFAOYSA-N", "inchi": "InChI=1/C27H51N3O7/c1-18(31)9-28(10-19(2)32)15-24-7-25(16-29(11-20(3)33)12-21(4)34)27(37)26(8-24)17-30(13-22(5)35)14-23(6)36/h7-8,18-23,31-37H,9-17H2,1-6H3", "smiles": "OC=1C(=CC(=CC1CN(CC(O)C)CC(O)C)CN(CC(O)C)CC(O)C)CN(CC(O)C)CC(O)C"}, {"compound_id": 3238202, "pref_name": "N-(4-FORMYL-3-HYDROXYPHENYL)BENZENESULPHONAMIDE", "inchikey": "SFMIGFOCOPOAFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO4S/c15-9-10-6-7-11(8-13(10)16)14-19(17,18)12-4-2-1-3-5-12/h1-9,14,16H", "smiles": "Oc1c(C=O)ccc(NS(=O)(=O)c2ccccc2)c1"}, {"compound_id": 3201567, "pref_name": "3-CHLOROPHENOL", "inchikey": "HORNXRXVQWOLPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H", "smiles": "Oc1cccc(Cl)c1"}, {"compound_id": 3447498, "pref_name": "3-(4-METHYLPIPERAZIN-1-YL)PROPYL 2,2-DIPHENYLPROPANOATE", "inchikey": "BISIEJWRIUJQPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O2/c1-23(20-10-5-3-6-11-20,21-12-7-4-8-13-21)22(26)27-19-9-14-25-17-15-24(2)16-18-25/h3-8,10-13H,9,14-19H2,1-2H3", "smiles": "CN1CCN(CCCOC(=O)C(C)(c2ccccc2)c3ccccc3)CC1"}, {"compound_id": 3436741, "pref_name": "4-(7-CHLORO-QUINOLIN-4-YLAMINO)-2-[(DIPHENYLAMINO)-METHYL]-PHENOL", "inchikey": "ATPVEHCSLGMPDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22ClN3O/c29-21-11-13-25-26(15-16-30-27(25)18-21)31-22-12-14-28(33)20(17-22)19-32(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-18,33H,19H2,(H,30,31)", "smiles": "Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN(c4ccccc4)c5ccccc5"}, {"compound_id": 3231265, "pref_name": "CARBAMIC ACID, (HYDROXYMETHYL)-, 2-HYDROXYETHYL ESTER", "inchikey": "NHWYGOGAJKUGIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO4/c6-1-2-9-4(8)5-3-7/h6-7H,1-3H2,(H,5,8)", "smiles": "OCCOC(=O)NCO"}, {"compound_id": 3441981, "pref_name": "(E)-N'-(((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYLENE)-2,4-DINITROBENZOHYDRAZIDE", "inchikey": "ATGCHBRWDBUIQG-IWERERLVSA-N", "inchi": "InChI=1S/C21H18N4O8/c1-21-7-2-3-12(17(21)20(27)33-18(21)13-6-8-32-11-13)10-22-23-19(26)15-5-4-14(24(28)29)9-16(15)25(30)31/h4-6,8-11,18H,2-3,7H2,1H3,(H,23,26)/b22-10+/t18-,21+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)\\C=N\\NC(=O)c4ccc(cc4[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3241774, "pref_name": "MC-LHAR", "inchikey": "HMGQXYULLUEIPT-AFQNMZSJSA-N", "inchi": "InChI=1S/C50H76N10O12/c1-27(2)24-38-47(67)59-41(49(70)71)31(6)43(63)56-36(18-14-15-23-53-50(51)52)46(66)55-35(20-19-28(3)25-29(4)39(72-10)26-34-16-12-11-13-17-34)30(5)42(62)57-37(48(68)69)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h11-13,16-17,19-20,25,27,29-32,35-39,41H,8,14-15,18,21-24,26H2,1-7,9-10H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-25+/t29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3214690, "pref_name": "5-ALPHA-CHOLESTAN-3-ONE", "inchikey": "PESKGJQREUXSRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3", "smiles": "CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C"}, {"compound_id": 3237315, "pref_name": "3,6-DIHYDRO-4-METHYL-2-(2-METHYLPROPYL)-2H-PYRAN", "inchikey": "GQJUQRHPTSAQNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h4,8,10H,5-7H2,1-3H3", "smiles": "O1CC=C(C)CC1CC(C)C"}, {"compound_id": 2132067, "pref_name": "FENOTEROL", "inchikey": "LSLYOANBFKQKPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3", "smiles": "CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1"}, {"compound_id": 3458909, "pref_name": "7-(2-CHLOROQUINOLIN-4-YLOXY)-4-METHYL-2H-CHROMEN-2-ONE", "inchikey": "AKEWMCXXULUQBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12ClNO3/c1-11-8-19(22)24-16-9-12(6-7-13(11)16)23-17-10-18(20)21-15-5-3-2-4-14(15)17/h2-10H,1H3", "smiles": "CC1=CC(=O)Oc2cc(Oc3cc(Cl)nc4ccccc34)ccc12"}, {"compound_id": 3210274, "pref_name": "BROMPERIDOL DECANOATE", "inchikey": "ZINCPWWBSRSXBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H41BrFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3", "smiles": "CCCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Br)cc1"}, {"compound_id": 3427975, "pref_name": "4-AMINO-7-((2R,3R,4S,5R)-3,4-DIHYDROXY-5-METHYL-TETRAHYDRO-FURAN-2-YL)-7H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER ", "inchikey": "IOYZMBDMHOKTLM-ZRFIDHNTSA-N", "inchi": "InChI=1S/C14H18N4O5/c1-3-22-14(21)7-4-18(12-8(7)11(15)16-5-17-12)13-10(20)9(19)6(2)23-13/h4-6,9-10,13,19-20H,3H2,1-2H3,(H2,15,16,17)/t6-,9-,10-,13-/m1/s1", "smiles": "CCOC(=O)c1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c3ncnc(N)c13"}, {"compound_id": 3196000, "pref_name": "ETHYL 3-BROMOBENZOATE", "inchikey": "QAUASTLEZAPQTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1cccc(Br)c1"}, {"compound_id": 3219151, "pref_name": "PYRAZOLONE T", "inchikey": "TYCNXOAPQGVAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O6S/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18/h1-4H,5H2,(H,14,15)(H,16,17,18)", "smiles": "OC(=O)C1=NN(C(=O)C1)c1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3193451, "pref_name": "HEXAFLUMURON", "inchikey": "RGNPBRKPHBKNKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)", "smiles": "FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl"}, {"compound_id": 3452880, "pref_name": "(E)-N'-(4-HYDROXY-3-METHOXYBENZYLIDENE)-2-(5-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)ACETOHYDRAZIDE", "inchikey": "DHWPNVFIRKCKSQ-BRJLIKDPSA-N", "inchi": "InChI=1S/C24H24N6O3S2/c1-15(2)18-13-34-23(26-18)22-28-29-24(30(22)17-7-5-4-6-8-17)35-14-21(32)27-25-12-16-9-10-19(31)20(11-16)33-3/h4-13,15,31H,14H2,1-3H3,(H,27,32)/b25-12+", "smiles": "COc1cc(\\C=N\\NC(=O)CSc2nnc(c3nc(cs3)C(C)C)n2c4ccccc4)ccc1O"}, {"compound_id": 2128208, "pref_name": "SIPONIMOD", "inchikey": "KIHYPELVXPAIDH-HNSNBQBZSA-N", "inchi": "InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+", "smiles": "CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1"}, {"compound_id": 3437048, "pref_name": "7H-3-ETHYL-6-(4-CHLOROPHENYL)-7-ISO-PROPOXY-STRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "PDGRRRXCLWDOIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4OS/c1-4-12-17-18-15-20(12)19-13(14(22-15)21-9(2)3)10-5-7-11(16)8-6-10/h5-9,14H,4H2,1-3H3", "smiles": "CCc1nnc2SC(OC(C)C)C(=Nn12)c3ccc(Cl)cc3"}, {"compound_id": 3247954, "pref_name": "TRISODIUM 8-[[4-[(4-ACETAMIDOPHENYL)AZO]-6-SULPHONATONAPHTHYL]AZO]-5-[(2-HYDROXY-6-SULPHONATONAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "FELDPJRAMKFJEH-UHFFFAOYSA-K", "inchi": "InChI=1/C38H27N7O11S3.3Na/c1-21(46)39-23-3-5-24(6-4-23)40-41-35-15-13-33(29-11-8-26(19-31(29)35)58(51,52)53)42-43-36-16-14-34(30-12-9-27(20-32(30)36)59(54,55)56)44-45-38-28-10-7-25(57(48,49)50)18-22(28)2-17-37(38)47;;;/h2-20,47H,1H3,(H,39,46)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N=NC4=C(O)C=CC5=CC(=CC=C54)S(=O)(=O)[O-])C=6C=CC(=CC36)S(=O)(=O)[O-])C=7C=CC(=CC27)S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3216299, "pref_name": "5-(ISOPROPYL)-2-METHYLCYCLOHEX-2-ENE-1-METHYL ACETATE", "inchikey": "UJOATSGMIACOJR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-9(2)12-6-5-10(3)13(7-12)8-15-11(4)14/h5,9,12-13H,6-8H2,1-4H3", "smiles": "O=C(OCC1C(=CCC(C1)C(C)C)C)C"}, {"compound_id": 3447528, "pref_name": "(-)-(S)-1-(3-(ALLYLOXY)-2-(2,4-DICHLOROPHENYL)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "OHILTJIKJPVBGV-NSHDSACASA-N", "inchi": "InChI=1S/C14H15Cl2N3O/c1-2-5-20-8-11(7-19-10-17-9-18-19)13-4-3-12(15)6-14(13)16/h2-4,6,9-11H,1,5,7-8H2/t11-/m0/s1", "smiles": "Clc1ccc([C@H](COCC=C)Cn2cncn2)c(Cl)c1"}, {"compound_id": 2125314, "pref_name": "SUFENTANIL CITRATE", "inchikey": "OJCZPLDERGDQRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2O2S.C6H8O7/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,17H,3,11-16,18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3449433, "pref_name": "2-(4-(4-PROPYLPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "LWDWUQOIYYAPDA-XSFVSMFZSA-N", "inchi": "InChI=1S/C19H23NO3/c1-3-5-16-6-8-18(9-7-16)23-19-12-10-17(11-13-19)21-15-14-20-22-4-2/h6-14H,3-5,15H2,1-2H3/b20-14+", "smiles": "CCCc1ccc(Oc2ccc(OC\\C=N\\OCC)cc2)cc1"}, {"compound_id": 3435997, "pref_name": "2-(4-ETHYLPIPERAZIN-1-YL)-1,3-BENZOXAZOLE", "inchikey": "TVKJITFRKYYHFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O/c1-2-15-7-9-16(10-8-15)13-14-11-5-3-4-6-12(11)17-13/h3-6H,2,7-10H2,1H3", "smiles": "CCN1CCN(CC1)c2oc3ccccc3n2"}, {"compound_id": 3444117, "pref_name": "2-((4-(1-((4-METHOXYBENZYLIDENE)HYDRAZONO)ETHYL)PHENYL)CARBAMOYL)-BENZOIC ACID", "inchikey": "QUKYXQHWBMMVME-BMBVXPEGSA-N", "inchi": "InChI=1S/C24H21N3O4/c1-16(27-25-15-17-7-13-20(31-2)14-8-17)18-9-11-19(12-10-18)26-23(28)21-5-3-4-6-22(21)24(29)30/h3-15H,1-2H3,(H,26,28)(H,29,30)/b25-15+,27-16+", "smiles": "COc1ccc(\\C=N\\N=C(/C)\\c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1"}, {"compound_id": 3259478, "pref_name": "2-NAPHTHALENESULFONIC ACID, 3-[[5-HYDROXY-2-[(4-HYDROXYPHENYL)SULFONYL]PHENYL]METHYL]-", "inchikey": "ZFPWKZMBHSQTMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18O7S2/c24-19-5-8-21(9-6-19)31(26,27)22-10-7-20(25)13-18(22)12-17-11-15-3-1-2-4-16(15)14-23(17)32(28,29)30/h1-11,13-14,24-25H,12H2,(H,28,29,30)", "smiles": "Oc1ccc(cc1)S(=O)(=O)c1c(Cc2c(cc3ccccc3c2)S(=O)(=O)O)cc(O)cc1"}, {"compound_id": 3214350, "pref_name": "4-[(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)AMINO]PYROCATECHOL MONOHYDROBROMIDE", "inchikey": "IHDSRMRRAGEQFY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11N3O2.BrH/c13-7-2-1-6(5-8(7)14)12-9-10-3-4-11-9;/h1-2,5,13-14H,3-4H2,(H2,10,11,12);1H", "smiles": "Br.OC1=CC=C(C=C1O)NC2=NCCN2"}, {"compound_id": 3249122, "pref_name": "BENZENE, [2,2-BIS[(3,7-DIMETHYL-6-OCTEN-1-YL)OXY]ETHYL]-", "inchikey": "UZCGMNMYZDLKDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H46O2/c1-23(2)12-10-14-25(5)18-20-29-28(22-27-16-8-7-9-17-27)30-21-19-26(6)15-11-13-24(3)4/h7-9,12-13,16-17,25-26,28H,10-11,14-15,18-22H2,1-6H3", "smiles": "CC(CCOC(Cc1ccccc1)OCCC(C)CCC=C(C)C)CCC=C(C)C"}, {"compound_id": 3448954, "pref_name": "2-ALLYL-4-ETHOXY-1-PROPOXYBENZENE", "inchikey": "CXIMOHMSRCPWEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-7-12-11-13(15-6-3)8-9-14(12)16-10-5-2/h4,8-9,11H,1,5-7,10H2,2-3H3", "smiles": "CCCOc1ccc(OCC)cc1CC=C"}, {"compound_id": 3428167, "pref_name": "1-(4-BUTOXYPHENYL)-1H-IMIDAZOLE ", "inchikey": "QJWFZZZHWWOBNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O/c1-2-3-10-16-13-6-4-12(5-7-13)15-9-8-14-11-15/h4-9,11H,2-3,10H2,1H3", "smiles": "CCCCOc1ccc(cc1)n2ccnc2"}, {"compound_id": 3200357, "pref_name": "SALSOLINOL HYDROBROMIDE", "inchikey": "OGMGXKJQIOUTTB-RGMNGODLSA-N", "inchi": "InChI=1S/C10H13NO2.BrH/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6;/h4-6,11-13H,2-3H2,1H3;1H/t6-;/m0./s1", "smiles": "Br.C[C@@H]1NCCC2=CC(O)=C(O)C=C12"}, {"compound_id": 3235226, "pref_name": "2-(PROPAN-2-YL)-9H-THIOXANTHEN-9-ONE", "inchikey": "KTALPKYXQZGAEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3", "smiles": "CC(C)C1=CC2=C(SC3=CC=CC=C3C2=O)C=C1"}, {"compound_id": 3210157, "pref_name": "DIETHYL(2-((4-PHENYLPIPERIDIN-4-YL)OXY))ETHYLAMINE", "inchikey": "AJWDNBGJSDKTMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O/c1-3-19(4-2)14-15-20-17(10-12-18-13-11-17)16-8-6-5-7-9-16/h5-9,18H,3-4,10-15H2,1-2H3", "smiles": "CCN(CC)CCOC1(CCNCC1)c1ccccc1"}, {"compound_id": 2128647, "pref_name": "VELUSETRAG", "inchikey": "HXLOHDZQBKCUCR-WOZUAGRISA-N", "inchi": "InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18-,19+,20-,21-/m0/s1", "smiles": "CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21"}, {"compound_id": 3239790, "pref_name": "BENZOIC ACID, 2-(DIMETHYLAMINO)-, 2-METHYLPROPYL ESTER", "inchikey": "KWNYRTDLTSGITQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-10(2)9-16-13(15)11-7-5-6-8-12(11)14(3)4/h5-8,10H,9H2,1-4H3", "smiles": "CC(C)COC(=O)c1c(cccc1)N(C)C"}, {"compound_id": 3442305, "pref_name": "1-PHENYL-3-METHYLTHIO-4-CYANOPYRAZOLE-5-AMINOPROPYL ISOTHIOCYANATE", "inchikey": "GVQPCUJEIJHSMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N5S2/c1-22-15-13(10-16)14(18-9-5-8-17-11-21)20(19-15)12-6-3-2-4-7-12/h2-4,6-7,18H,5,8-9H2,1H3", "smiles": "CSc1nn(c(NCCCN=C=S)c1C#N)c2ccccc2"}, {"compound_id": 3430297, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-C]PYRIDIN-4-YL)PHENYL)-3-(3-CHLOROPHENYL)UREA", "inchikey": "YWVKJQMEFHIQDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN6O/c20-12-2-1-3-14(8-12)24-19(27)23-13-6-4-11(5-7-13)15-9-22-10-16-17(15)18(21)26-25-16/h1-10H,(H3,21,25,26)(H2,23,24,27)", "smiles": "Nc1n[nH]c2cncc(c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12"}, {"compound_id": 3205351, "pref_name": "3-METHYLBUTYL 3-(3-FURYL)ACRYLATE", "inchikey": "XKXQGYBDCCQWPU-ONEGZZNKSA-N", "inchi": "InChI=1/C12H16O3/c1-10(2)5-8-15-12(13)4-3-11-6-7-14-9-11/h3-4,6-7,9-10H,5,8H2,1-2H3", "smiles": "O=C(OCCC(C)C)C=CC1=COC=C1"}, {"compound_id": 3457436, "pref_name": "(S)-2,6-DIAMINOHEXANOIC ACID 2-ACETOXYBENZOIC ACID", "inchikey": "JJBCTCGUOQYZHK-ZSCHJXSPSA-N", "inchi": "InChI=1S/C9H8O4.C6H14N2O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4-2-1-3-5(8)6(9)10/h2-5H,1H3,(H,11,12);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1", "smiles": "CC(=O)Oc1ccccc1C(=O)O.NCCCC[C@H](N)C(=O)O"}, {"compound_id": 3199303, "pref_name": "(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID, DIESTER WITH GLYCEROL", "inchikey": "MQGBAQLIFKSMEM-MAZCIEHSSA-N", "inchi": "InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-", "smiles": "CCCCC/C=CCC=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=C/C/C=CCCCCC"}, {"compound_id": 3239398, "pref_name": "7-[(5-HYDROXYHEXYL)OXY]COUMARIN", "inchikey": "OVXORBKWNHNDMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O4/c1-11(16)4-2-3-9-18-13-7-5-12-6-8-15(17)19-14(12)10-13/h5-8,10-11,16H,2-4,9H2,1H3", "smiles": "CC(CCCCOc1ccc2ccc(=O)oc2c1)O"}, {"compound_id": 3442543, "pref_name": "1-METHYL-3-(4-METHYL-CYCLOHEXYL)-1-[3-PHENYL-3-(4-TRIFLUOROMETHYL-PHENOXY)-PROPYL]-THIOUREA", "inchikey": "LTKZAVDIEZYCGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31F3N2OS/c1-18-8-12-21(13-9-18)29-24(32)30(2)17-16-23(19-6-4-3-5-7-19)31-22-14-10-20(11-15-22)25(26,27)28/h3-7,10-11,14-15,18,21,23H,8-9,12-13,16-17H2,1-2H3,(H,29,32)", "smiles": "CC1CCC(CC1)NC(=S)N(C)CCC(Oc2ccc(cc2)C(F)(F)F)c3ccccc3"}, {"compound_id": 3233760, "pref_name": "DIHYDROTESTOSTERONE BENZOATE", "inchikey": "ZGDZDAPCWHIIKB-LVYWIKMTSA-N", "inchi": "InChI=1S/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18,20-23H,8-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1"}, {"compound_id": 3233745, "pref_name": "5-(2-HYDROXYETHYL)-3-(4-HYDROXY-2-METHYLPYRIMIDIN-5-YLMETHYL)-4-METHYLTHIAZOLIUM CHLORIDE", "inchikey": "RNUAEUWXRHCGKX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15N3O2S.ClH/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17;/h5,7,16H,3-4,6H2,1-2H3;1H", "smiles": "[Cl-].OC1=NC(=NC=C1C[N+]2=CSC(=C2C)CCO)C"}, {"compound_id": 2320491, "pref_name": "PH-797804", "inchikey": "KCAJXIDMCNPGHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)", "smiles": "CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1"}, {"compound_id": 2125955, "pref_name": "BENZYDAMINE", "inchikey": "CNBGNNVCVSKAQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3", "smiles": "CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12"}, {"compound_id": 3453399, "pref_name": "(S)-METHYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)PROPANOATE", "inchikey": "MMZMRWYCIZQUBM-PMDBQALLSA-N", "inchi": "InChI=1S/C16H21NO3/c1-11(2)14-8-5-13(6-9-14)7-10-15(18)17-12(3)16(19)20-4/h5-12H,1-4H3,(H,17,18)/b10-7+/t12-/m0/s1", "smiles": "COC(=O)[C@H](C)NC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3459725, "pref_name": "6-AMINO-1-(4-FLUOROPHENYL)-4-P-TOLYL-3-(TRIFLUOROMETHYL)-1,4-DIHYDROPYRANO[2,3-C]PYRAZOLE-5-CAROBONITRILE", "inchikey": "SGHNNZZOCOOHOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14F4N4O/c1-11-2-4-12(5-3-11)16-15(10-26)19(27)30-20-17(16)18(21(23,24)25)28-29(20)14-8-6-13(22)7-9-14/h2-9,16H,27H2,1H3", "smiles": "Cc1ccc(cc1)C2C(=C(N)Oc3c2c(nn3c4ccc(F)cc4)C(F)(F)F)C#N"}, {"compound_id": 3460786, "pref_name": "(E)-METHYL3-(4-FLUOROPHENYL)-2-((5-OXO-4-PHENYL-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)ACRYLATE", "inchikey": "UJHHLWWRRFADAU-SDNWHVSQSA-N", "inchi": "InChI=1S/C18H15FN4O3/c1-26-17(24)14(11-13-7-9-15(19)10-8-13)12-22-18(25)23(21-20-22)16-5-3-2-4-6-16/h2-11H,12H2,1H3/b14-11+", "smiles": "COC(=O)\\C(=C\\c1ccc(F)cc1)\\CN2N=NN(C2=O)c3ccccc3"}, {"compound_id": 3443060, "pref_name": "7-CHLORO-1-CYCLOPROPYL-6-FLUORO-N'-(2-NITROBENZYLIDENE)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "FKDNNPSAROTIOK-AQHIEDMUSA-N", "inchi": "InChI=1S/C20H14ClFN4O4/c21-15-8-18-13(7-16(15)22)19(27)14(10-25(18)12-5-6-12)20(28)24-23-9-11-3-1-2-4-17(11)26(29)30/h1-4,7-10,12H,5-6H2,(H,24,28)/b23-9-", "smiles": "[O-][N+](=O)c1ccccc1\\C=N/NC(=O)C2=CN(C3CC3)c4cc(Cl)c(F)cc4C2=O"}, {"compound_id": 3218419, "pref_name": "3-[(2,4-DIAMINOPHENYL)AZO]-5-SULPHOSALICYLIC ACID", "inchikey": "NIBIQWLKEOSZCH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12N4O6S/c14-6-1-2-10(9(15)3-6)16-17-11-5-7(24(21,22)23)4-8(12(11)18)13(19)20/h1-5,18H,14-15H2,(H,19,20)(H,21,22,23)", "smiles": "O=C(O)C1=CC(=CC(N=NC2=CC=C(N)C=C2N)=C1O)S(=O)(=O)O"}, {"compound_id": 3200409, "pref_name": "GLYBUTHIAZOL", "inchikey": "DVQVBLBKEXITIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4O2S2/c1-12(2,3)10-14-15-11(19-10)16-20(17,18)9-6-4-8(13)5-7-9/h4-7H,13H2,1-3H3,(H,15,16)", "smiles": "CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1"}, {"compound_id": 3427328, "pref_name": "N-P-COUMAROYL TYRAMINE", "inchikey": "RXGUTQNKCXHALN-BJMVGYQFSA-N", "inchi": "InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+", "smiles": "Oc1ccc(CCNC(=O)\\C=C\\c2ccc(O)cc2)cc1"}, {"compound_id": 3211777, "pref_name": "2-(4-(4-(4-(HYDROXYDIPHENYLMETHYL)PIPERIDIN-1-YL)BUTANOYL)PHENYL)-2-METHYLPROPANOIC ACID", "inchikey": "NGAKDIWPTMPPFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28,37H,9,14,19-23H2,1-2H3,(H,35,36)", "smiles": "CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4"}, {"compound_id": 2126754, "pref_name": "FLUSPIRILENE", "inchikey": "QOYHHIBFXOOADH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)", "smiles": "O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2"}, {"compound_id": 3226257, "pref_name": "AURAPTEN", "inchikey": "RSDDHGSKLOSQFK-RVDMUPIBSA-N", "inchi": "InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+", "smiles": "CC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C"}, {"compound_id": 3193622, "pref_name": "[(PENTADECYLOXY)METHYL]OXIRANE", "inchikey": "SNALIOQALXUVIF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-18-17-20-18/h18H,2-17H2,1H3", "smiles": "O(CCCCCCCCCCCCCCC)CC1OC1"}, {"compound_id": 3226639, "pref_name": "2-OXOPROPIONONITRILE", "inchikey": "QLDHWVVRQCGZLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NO/c1-3(5)2-4/h1H3", "smiles": "CC(=O)C#N"}, {"compound_id": 3256986, "pref_name": "MC-YM(O)", "inchikey": "UIWFJMNTVWNHGQ-PWIVRUSVSA-N", "inchi": "InChI=1S/C51H69N7O14S/c1-28(25-29(2)41(72-8)27-34-13-11-10-12-14-34)15-20-37-30(3)44(61)55-39(50(67)68)21-22-42(60)58(7)33(6)47(64)52-32(5)46(63)56-40(26-35-16-18-36(59)19-17-35)49(66)57-43(51(69)70)31(4)45(62)54-38(48(65)53-37)23-24-73(9)71/h10-20,25,29-32,37-41,43,59H,6,21-24,26-27H2,1-5,7-9H3,(H,52,64)(H,53,65)(H,54,62)(H,55,61)(H,56,63)(H,57,66)(H,67,68)(H,69,70)/b20-15+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+,73?/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3195367, "pref_name": "SODIUM 1,4-DIISOHEXYL 2-SULPHOSUCCINATE", "inchikey": "QJDJVBIQBWDFNZ-UHFFFAOYSA-M", "inchi": "InChI=1/C16H30O7S.Na/c1-5-7-9-12(3)22-15(17)11-14(24(19,20)21)16(18)23-13(4)10-8-6-2;/h12-14H,5-11H2,1-4H3,(H,19,20,21);/q;+1/p-1/rC16H29NaO7S/c1-5-7-9-12(3)22-15(18)11-14(25(20,21)24-17)16(19)23-13(4)10-8-6-2/h12-14H,5-11H2,1-4H3", "smiles": "CCCCC(C)OC(=O)CC(C(=O)OC(C)CCCC)S(=O)(=O)O[Na]"}, {"compound_id": 3448122, "pref_name": "N-(3-((6-CHLOROPYRIDIN-3-YL)METHYL)THIAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "HJGRRIFNOOYFTC-XFXZXTDPSA-N", "inchi": "InChI=1S/C9H9ClN4O2S/c10-8-2-1-7(5-11-8)6-13-3-4-17-9(13)12-14(15)16/h1-2,5H,3-4,6H2/b12-9-", "smiles": "[O-][N+](=O)\\N=C\\1/SCCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3250187, "pref_name": "SULFADICRAMIDE", "inchikey": "XRVJPLDTMUSSDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O3S/c1-8(2)7-11(14)13-17(15,16)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3,(H,13,14)", "smiles": "CC(C)=CC(=O)NS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3213213, "pref_name": "2,3,4,5-TETRACHLOROANILINE", "inchikey": "GBKZRUCVLTWAML-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl4N/c7-2-1-3(11)5(9)6(10)4(2)8/h1H,11H2", "smiles": "Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1"}, {"compound_id": 3439492, "pref_name": "1-(4-BENZO[1,3]DIOXOL-5-YL-3-NAPHTHALEN-2-YL-4,5-DIHYDROPYRAZOL-1-YL)-ETHANONE", "inchikey": "OMQGSYNTWXMEDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O3/c1-14(25)24-12-19(17-8-9-20-21(11-17)27-13-26-20)22(23-24)18-7-6-15-4-2-3-5-16(15)10-18/h2-11,19H,12-13H2,1H3", "smiles": "CC(=O)N1CC(C(=N1)c2ccc3ccccc3c2)c4ccc5OCOc5c4"}, {"compound_id": 3428128, "pref_name": "NONANOATE", "inchikey": "FBUKVWPVBMHYJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)", "smiles": "CCCCCCCCC(=O)O"}, {"compound_id": 3225957, "pref_name": "3-CHLORO-4-DIBUTYLAMINOBENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "JOTMHHYUUQXHCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21ClN3/c1-3-5-9-18(10-6-4-2)14-8-7-12(17-16)11-13(14)15/h7-8,11H,3-6,9-10H2,1-2H3/q+1", "smiles": "F[B-](F)(F)F.CCCCN(CCCC)c1ccc(cc1Cl)[N+]#N"}, {"compound_id": 3226600, "pref_name": "2,4-DICHLORO-A-(PYRIMIDIN-5-YL) BENZHYDRYL ALCOHOL", "inchikey": "MYUPFXPCYUISAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N2O/c18-14-6-7-15(16(19)8-14)17(22,12-4-2-1-3-5-12)13-9-20-11-21-10-13/h1-11,22H", "smiles": "OC(c1ccccc1)(c2cncnc2)c3ccc(Cl)cc3Cl"}, {"compound_id": 3212949, "pref_name": "DISODIUM 2-[2-(4-AMINO-2-SULPHONATOPHENYL)VINYL]-5-[[1-[[(2-METHOXYPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]BENZENESULPHONATE", "inchikey": "OAJPOQUUJWWQJC-MIUNMJKHSA-L", "inchi": "InChI=1/C25H24N4O9S2.2Na/c1-15(30)24(25(31)27-20-5-3-4-6-21(20)38-2)29-28-19-12-10-17(23(14-19)40(35,36)37)8-7-16-9-11-18(26)13-22(16)39(32,33)34;;/h3-14,24H,26H2,1-2H3,(H,27,31)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC=CC1OC)C(N=NC2=CC=C(C=CC3=CC=C(N)C=C3S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])C(=O)C"}, {"compound_id": 3239559, "pref_name": "2-(TERT-BUTYL)-1-METHYLNAPHTHALENE", "inchikey": "XMVIROUTBQYNDR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18/c1-11-13-8-6-5-7-12(13)9-10-14(11)15(2,3)4/h5-10H,1-4H3", "smiles": "C=1C=CC2=C(C1)C=CC(=C2C)C(C)(C)C"}, {"compound_id": 3427819, "pref_name": "5-ACETYL-4-BENZO[1,3]DIOXOL-5-YL-2,6-DIMETHYL-1,4-DIHYDRO-PYRIDINE-3-CARBOXYLIC ACID [3-(4,4-DIPHENYL-PIPERIDIN-1-YL)-PROPYL]-AMIDE ", "inchikey": "FOGMNVRCPAJQDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H41N3O4/c1-25-33(27(3)41)35(28-15-16-31-32(23-28)44-24-43-31)34(26(2)39-25)36(42)38-19-10-20-40-21-17-37(18-22-40,29-11-6-4-7-12-29)30-13-8-5-9-14-30/h4-9,11-16,23,35,39H,10,17-22,24H2,1-3H3,(H,38,42)", "smiles": "CC(=O)C1=C(C)NC(=C(C1c2ccc3OCOc3c2)C(=O)NCCCN4CCC(CC4)(c5ccccc5)c6ccccc6)C"}, {"compound_id": 3235070, "pref_name": "1,1-DIMETHOXYACETONE", "inchikey": "ULVSHNOGEVXRDR-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O3/c1-4(6)5(7-2)8-3/h5H,1-3H3", "smiles": "O=C(C)C(OC)OC"}, {"compound_id": 2127541, "pref_name": "NIFURTIMOX", "inchikey": "ARFHIAQFJWUCFH-IZZDOVSWSA-N", "inchi": "InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+", "smiles": "CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1"}, {"compound_id": 3234319, "pref_name": "DISODIUM URIDINE-5'-MONOPHOSPHATE", "inchikey": "KURVIXMFFSNONZ-UHFFFAOYSA-L", "inchi": "InChI=1/C9H13N2O9P.2Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);;/q;2*+1/p-2/rC9H11N2Na2O9P/c12-21-23(18,22-13)19-3-4-6(15)7(16)8(20-4)11-2-1-5(14)10-9(11)17/h1-2,4,6-8,15-16H,3H2,(H,10,14,17)", "smiles": "OC1C(O)C(OC1COP(=O)(O[Na])O[Na])N2C=CC(=O)NC2=O"}, {"compound_id": 3457258, "pref_name": "2,3-DIHYDROXYPROPYL TETRATRIACONTA-5,7,23,25-TETRAENOATE", "inchikey": "KQKYFYNQJYVZBJ-NTPDKBNGSA-N", "inchi": "InChI=1S/C37H66O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37(40)41-35-36(39)34-38/h9-12,27-30,36,38-39H,2-8,13-26,31-35H2,1H3/b10-9+,12-11+,28-27+,30-29+", "smiles": "CCCCCCCC\\C=C\\C=C\\CCCCCCCCCCCCCC\\C=C\\C=C\\CCCC(=O)OCC(O)CO"}, {"compound_id": 3442796, "pref_name": "2(S)-N-[3'-MERCAPTO-1'-OXOPROPYL]-4-ALPHA(S)-(PHENYLMETHYL)PYROGLUTAMIC ACID", "inchikey": "UKMDVNQWTCKUNS-RYUDHWBXSA-N", "inchi": "InChI=1S/C15H17NO4S/c17-13(6-7-21)16-12(15(19)20)9-11(14(16)18)8-10-4-2-1-3-5-10/h1-5,11-12,21H,6-9H2,(H,19,20)/t11-,12-/m0/s1", "smiles": "OC(=O)[C@@H]1C[C@H](Cc2ccccc2)C(=O)N1C(=O)CCS"}, {"compound_id": 3218084, "pref_name": "N-(3-AMINO-3-OXOPROPYL)-N-[2-[(3-AMINO-3-OXOPROPYL)[2-(STEAROYLAMINO)ETHYL]AMINO]ETHYL]STEARAMIDE MONOACETATE", "inchikey": "OVXAKYQEBSPMPU-UHFFFAOYSA-N", "inchi": "InChI=1/C46H91N5O4.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(54)49-37-40-50(38-35-43(47)52)41-42-51(39-36-44(48)53)46(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h3-42H2,1-2H3,(H2,47,52)(H2,48,53)(H,49,54);1H3,(H,3,4)", "smiles": "O=C(O)C.O=C(N)CCN(C(=O)CCCCCCCCCCCCCCCCC)CCN(CCNC(=O)CCCCCCCCCCCCCCCCC)CCC(=O)N"}, {"compound_id": 2127981, "pref_name": "QUIZARTINIB DIHYDROCHLORIDE", "inchikey": "DHYPGRVMIOATAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N6O4S.2ClH/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34;;/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36);2*1H", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1.Cl.Cl"}, {"compound_id": 3237089, "pref_name": "(2S,4AR,4BS,6AS,7AS,8AS,8BS,10AR)-2,10A-DIHYDROXY-4A,6A-DIMETHYL-2,3,4,4A,4B,5,6,6A,7A,8,8A,8B,8C,10A-TETRADECAHYDROCYCLOPROPA[4,5]CYCLOPENTA[1,2-A]PHENANTHREN-7(1H)-ONE", "inchikey": "IYCDFUCBUZDDIU-MBYPHNFESA-N", "inchi": "InChI=1S/C20H28O3/c1-18-6-5-15-12(16(18)13-9-14(13)17(18)22)4-8-20(23)10-11(21)3-7-19(15,20)2/h4,8,11-16,21,23H,3,5-7,9-10H2,1-2H3/t11-,12+,13+,14-,15-,16+,18-,19+,20-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](C=C[C@@]4(C[C@H](CC[C@]34C)O)O)[C@@H]1[C@@H]1C[C@@H]1C2=O"}, {"compound_id": 3241699, "pref_name": "EPTC", "inchikey": "GUVLYNGULCJVDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3", "smiles": "CCCN(CCC)C(=O)SCC"}, {"compound_id": 3450583, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)-6-PROPOXYPHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "NKIJKLFEGZQSLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21F2N3O6S/c1-4-8-28-11-7-5-6-10(14(11)22-29(24,25)17(18)19)15(23)16-20-12(26-2)9-13(21-16)27-3/h5-7,9,15,17,22-23H,4,8H2,1-3H3", "smiles": "CCCOc1cccc(C(O)c2nc(OC)cc(OC)n2)c1NS(=O)(=O)C(F)F"}, {"compound_id": 3257126, "pref_name": "PHOSPHONOACETIC ACID", "inchikey": "XUYJLQHKOGNDPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)", "smiles": "C(C(=O)O)P(=O)(O)O"}, {"compound_id": 3197619, "pref_name": "4-ACETAMIDOSALICYLIC ACID", "inchikey": "YBTVSGCNBZPRBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)", "smiles": "CC(=O)NC1=CC(=C(C=C1)C(=O)O)O"}, {"compound_id": 3458878, "pref_name": "2-(5-AMINO-QUINOLIN-8-YL)-2-HYDROXY-INDAN-1,3-DIONE", "inchikey": "DNSPJJHBABBQHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N2O3/c19-14-8-7-13(15-12(14)6-3-9-20-15)18(23)16(21)10-4-1-2-5-11(10)17(18)22/h1-9,23H,19H2", "smiles": "Nc1ccc(c2ncccc12)C3(O)C(=O)c4ccccc4C3=O"}, {"compound_id": 3208142, "pref_name": "1-[[[5-[(2-HYDROXYPROPYL)AMINO]-1,3,3-TRIMETHYLCYCLOHEXYL]METHYL]AMINO]PROPAN-2-OL", "inchikey": "JTURHGQTASTBFY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34N2O2/c1-12(19)8-17-11-16(5)7-14(18-9-13(2)20)6-15(3,4)10-16/h12-14,17-20H,6-11H2,1-5H3", "smiles": "OC(C)CNCC1(C)CC(NCC(O)C)CC(C)(C)C1"}, {"compound_id": 3454728, "pref_name": "5,5-DIMETHYL-2-(PHENYLAMINO)THIAZOL-4(5H)-ONE", "inchikey": "BECGTALSMBFXIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2OS/c1-11(2)9(14)13-10(15-11)12-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,12,13,14)", "smiles": "CC1(C)SC(=NC1=O)Nc2ccccc2"}, {"compound_id": 3214169, "pref_name": "N-TETRADECYLPROPANE-1,3-DIAMINE", "inchikey": "SSSZZOVUXFLWCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18/h19H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCNCCCN"}, {"compound_id": 3447616, "pref_name": "(3AR,5S,6AR)-5-CYCLOHEXYLHEXAHYDROFURO[2,3-B]FURAN-2,3A-DIOL", "inchikey": "YXWGYNRARINAQD-DYXFLFRNSA-N", "inchi": "InChI=1S/C12H20O4/c13-10-7-12(14)6-9(15-11(12)16-10)8-4-2-1-3-5-8/h8-11,13-14H,1-7H2/t9-,10?,11+,12+/m0/s1", "smiles": "OC1C[C@]2(O)C[C@H](O[C@@H]2O1)C3CCCCC3"}, {"compound_id": 3457219, "pref_name": "(S)-PROPYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)PROPANOATE", "inchikey": "GEVFBMIDVWZOGY-LAHYYIKRSA-N", "inchi": "InChI=1S/C15H18ClNO3/c1-3-10-20-15(19)11(2)17-14(18)9-6-12-4-7-13(16)8-5-12/h4-9,11H,3,10H2,1-2H3,(H,17,18)/b9-6+/t11-/m0/s1", "smiles": "CCCOC(=O)[C@H](C)NC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3236279, "pref_name": "POTASSIUM 3-[(TETRAHYDRO-3-THIENYL)THIO]PROPANE-1-SULPHONATE S,S-DIOXIDE", "inchikey": "SZFKLJGYIAMWJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O5S3/c8-14(9,7-2-3-13-6-7)4-1-5-15(10,11)12/h7H,1-6H2,(H,10,11,12)", "smiles": "[K+].[O-][S](=O)(=O)CCC[S](=O)(=O)C1CCSC1"}, {"compound_id": 3201906, "pref_name": "2,5-DIFLUOROBENZAMIDE", "inchikey": "BJKWHAILFUUIRT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5F2NO/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11)", "smiles": "O=C(N)C1=CC(F)=CC=C1F"}, {"compound_id": 3458959, "pref_name": "4-(4-OXO-3-PHENYL-2-PHENYLIMINO-THIAZOLIDIN-5-YLIDENEMETHYL)-BENZOIC ACID", "inchikey": "SAKYBTFUWBZKRG-MIIQOVFOSA-N", "inchi": "InChI=1S/C23H16N2O3S/c26-21-20(15-16-11-13-17(14-12-16)22(27)28)29-23(24-18-7-3-1-4-8-18)25(21)19-9-5-2-6-10-19/h1-15H,(H,27,28)/b20-15+,24-23-", "smiles": "OC(=O)c1ccc(\\C=C/2\\S\\C(=N/c3ccccc3)\\N(C2=O)c4ccccc4)cc1"}, {"compound_id": 3252114, "pref_name": "DOCOSA-1,21-DIENE", "inchikey": "RBJABTJRYMHYOP-UHFFFAOYSA-N", "inchi": "InChI=1/C22H42/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-4H,1-2,5-22H2", "smiles": "C=CCCCCCCCCCCCCCCCCCCC=C"}, {"compound_id": 2319858, "pref_name": "LETEPRINIM", "inchikey": "JMPOIZCOJJMTHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)", "smiles": "O=C(CCn1cnc2c(=O)[nH]cnc21)Nc1ccc(C(=O)O)cc1"}, {"compound_id": 3249372, "pref_name": "GUANIDINE CARBONATE", "inchikey": "STIAPHVBRDNOAJ-UHFFFAOYSA-N", "smiles": "NC(N)=[NH2+].NC(N)=[NH2+].[O-]C([O-])=O"}, {"compound_id": 3451952, "pref_name": "N2-(4-(BENZO[D]OXAZOL-2-YL)PHENYL)-6-MORPHOLINO-N4-PHENYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "TXPGYNZVDNLMKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23N7O2/c1-2-6-19(7-3-1)27-24-30-25(32-26(31-24)33-14-16-34-17-15-33)28-20-12-10-18(11-13-20)23-29-21-8-4-5-9-22(21)35-23/h1-13H,14-17H2,(H2,27,28,30,31,32)", "smiles": "C1CN(CCO1)c2nc(Nc3ccccc3)nc(Nc4ccc(cc4)c5oc6ccccc6n5)n2"}, {"compound_id": 3214265, "pref_name": "4-HYDROXYMETHYL-3,5-DIMETHYLPHENYL METHYLCARBAMATE", "inchikey": "AMRNDZCLSZZKFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c1-7-4-9(15-11(14)12-3)5-8(2)10(7)6-13/h4-5,13H,6H2,1-3H3,(H,12,14)", "smiles": "CNC(=O)Oc1cc(C)c(CO)c(C)c1"}, {"compound_id": 3441986, "pref_name": "(E)-N'-((1R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-7,7A-DIHYDROISOBENZOFURAN-5(1H,3H,6H)-YLIDENE)THIOPHENE-2-CARBOHYDRAZIDE", "inchikey": "OMOQYPXIHKOSTP-RJQOPERDSA-N", "inchi": "InChI=1S/C19H18N2O4S/c1-11-13(20-21-17(22)14-4-3-9-26-14)5-7-19(2)15(11)18(23)25-16(19)12-6-8-24-10-12/h3-4,6,8-10,16H,5,7H2,1-2H3,(H,21,22)/b20-13+/t16-,19+/m0/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC/C/1=N\\NC(=O)c4cccs4"}, {"compound_id": 3194696, "pref_name": "4-(TETRADECYLAMINO)BUTAN-2-OL", "inchikey": "UGXJCRVJODURNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18(2)20/h18-20H,3-17H2,1-2H3", "smiles": "OC(C)CCNCCCCCCCCCCCCCC"}, {"compound_id": 3256746, "pref_name": "2,2',2''-NITRILOTRISETHYL TRI(DIHYDROGENPHOSPHATE)", "inchikey": "UITHHINVTNPXDF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H18NO12P3/c8-20(9,10)17-4-1-7(2-5-18-21(11,12)13)3-6-19-22(14,15)16/h1-6H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)", "smiles": "OP(=O)(O)OCCN(CCOP(=O)(O)O)CCOP(=O)(O)O"}, {"compound_id": 3233916, "pref_name": "2-METHYLBUTANE-1,2-DIOL", "inchikey": "DOPZLYNWNJHAOS-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O2/c1-3-5(2,7)4-6/h6-7H,3-4H2,1-2H3", "smiles": "OCC(O)(C)CC"}, {"compound_id": 3458091, "pref_name": "2-(5-CHLORO-1-((DIETHYLAMINO)METHYL)-2-OXOINDOLIN-3-YLIDENE)-N-(4-METHOXYPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "UMMBERCILGSCDY-LYBHJNIJSA-N", "inchi": "InChI=1S/C21H24ClN5O2S/c1-4-26(5-2)13-27-18-11-6-14(22)12-17(18)19(20(27)28)24-25-21(30)23-15-7-9-16(29-3)10-8-15/h6-12H,4-5,13H2,1-3H3,(H2,23,25,30)/b24-19+", "smiles": "CCN(CC)CN1C(=O)\\C(=N\\NC(=S)Nc2ccc(OC)cc2)\\c3cc(Cl)ccc13"}, {"compound_id": 3204309, "pref_name": "BECLAZONE", "inchikey": "KUVIULQEHSCUHY-XYWKZLDCSA-N", "inchi": "InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1", "smiles": "CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC"}, {"compound_id": 3218462, "pref_name": "ADENYLYL-(2'<U+2192>5')-ADENOSINE", "inchikey": "CJUIKAWANGRMQE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H25N10O10P/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(34)11(32)8(39-19)2-37-41(35,36)40-14-12(33)7(1-31)38-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H2,21,23,25)(H2,22,24,26)", "smiles": "O=P(O)(OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O)OC4C(O)C(OC4N5C=NC=6C(=NC=NC65)N)CO"}, {"compound_id": 3459751, "pref_name": "2-(2,5-DIHYDROXYPHENYL)-2-METHYL-1,3,4-OXADIAZINAN-5-ONE", "inchikey": "ONKVRPAZDUKKKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4/c1-10(12-11-9(15)5-16-10)7-4-6(13)2-3-8(7)14/h2-4,12-14H,5H2,1H3,(H,11,15)", "smiles": "CC1(NNC(=O)CO1)c2cc(O)ccc2O"}, {"compound_id": 3455361, "pref_name": "2-CHLORO-N-(2-ETHOXYETHYL)-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "CSWIKHNSBZVWNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3", "smiles": "CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 2126489, "pref_name": "DISOPYRAMIDE", "inchikey": "UVTNFZQICZKOEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)", "smiles": "CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C"}, {"compound_id": 3253529, "pref_name": "[D\u2010ASP\u00b3,(E)-DHB7]MC\u2010HILR", "inchikey": "CJBURLKHSGYKKJ-LOEFFASASA-N", "inchi": "InChI=1S/C49H74N10O12/c1-9-27(3)24-37-46(66)59-38(48(69)70)26-41(61)55-35(17-14-22-52-49(50)51)45(65)56-34(19-18-28(4)23-29(5)39(71-8)25-32-15-12-11-13-16-32)30(6)42(62)57-36(47(67)68)20-21-40(60)54-33(10-2)44(64)53-31(7)43(63)58-37/h10-13,15-16,18-19,23,27,29-31,34-39H,9,14,17,20-22,24-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,62)(H,58,63)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,28-23+,33-10+/t27-,29-,30-,31+,34-,35-,36+,37-,38+,39-/m0/s1", "smiles": "O=C(N/C(C(N[C@@H](C1=O)C)=O)=C/C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)C[C@@H](C)CC)=O)=O)=O)=O"}, {"compound_id": 3194730, "pref_name": "SALICYLOYL CHLORIDE", "inchikey": "DVIHKVWYFXLBEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H", "smiles": "Oc1c(cccc1)C(=O)Cl"}, {"compound_id": 3452265, "pref_name": "1-[2-(6-NITRO-4-OXO-2-PHENYL-4H-QUINAZOLIN-3-YL)-ETHYL]-3-O-TOLYL-UREA", "inchikey": "IXKVCWHEEGAQHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N5O4/c1-16-7-5-6-10-20(16)27-24(31)25-13-14-28-22(17-8-3-2-4-9-17)26-21-12-11-18(29(32)33)15-19(21)23(28)30/h2-12,15H,13-14H2,1H3,(H2,25,27,31)", "smiles": "Cc1ccccc1NC(=O)NCCN2C(=O)c3cc(ccc3N=C2c4ccccc4)[N+](=O)[O-]"}, {"compound_id": 3244104, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-6-[2-[4-[[[4-[2-(2,4-DIAMINOPHENYL)DIAZENYL]PHENYL]AMINO]SULFONYL]PHENYL]DIAZENYL]-5-HYDROXY-3-[2-(4-NITROPHENYL)DIAZENYL]-, POTASSIUM SODIUM SALT (1:?:?)", "inchikey": "LORDCCRZZBBXHN-HJWVACLBSA-N", "inchi": "InChI=1S/C34H27N11O11S3/c35-19-1-14-27(26(36)17-19)41-38-20-2-4-23(5-3-20)44-57(49,50)25-12-8-22(9-13-25)40-43-33-29(59(54,55)56)16-18-15-28(58(51,52)53)32(31(37)30(18)34(33)46)42-39-21-6-10-24(11-7-21)45(47)48/h1-17,33,44H,35-37H2,(H,51,52,53)(H,54,55,56)/b41-38?,42-39?,43-40+", "smiles": "Nc1ccc(N=Nc2ccc(N[S](=O)(=O)c3ccc(NN=C4C(=O)c5c(N)c(N=Nc6ccc(cc6)[N+]([O-])=O)c(cc5C=C4[S](O)(=O)=O)[S](O)(=O)=O)cc3)cc2)c(N)c1"}, {"compound_id": 2131570, "pref_name": "OCTANOIC ACID", "inchikey": "WWZKQHOCKIZLMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)", "smiles": "CCCCCCCC(=O)O"}, {"compound_id": 3437860, "pref_name": "1-(4-BROMOPHENYL)-4-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PHTHALAZINE", "inchikey": "OUYSGVNUARKZDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23BrN4O/c1-31-23-9-5-4-8-22(23)29-14-16-30(17-15-29)25-21-7-3-2-6-20(21)24(27-28-25)18-10-12-19(26)13-11-18/h2-13H,14-17H2,1H3", "smiles": "COc1ccccc1N2CCN(CC2)c3nnc(c4ccc(Br)cc4)c5ccccc35"}, {"compound_id": 3433985, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-N'-(PROPYLDISULFANYL)BENZOHYDRAZIDE", "inchikey": "WRDYHVHCNBHKCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O2S2/c1-5-16-26-27-23(20(25)18-14-10-7-11-15-18)22(21(2,3)4)19(24)17-12-8-6-9-13-17/h6-15H,5,16H2,1-4H3", "smiles": "CCCSSN(N(C(=O)c1ccccc1)C(C)(C)C)C(=O)c2ccccc2"}, {"compound_id": 3200651, "pref_name": "2H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 3,4-DIHYDRO-6-HYDROXY-2,5,7,8-TETRAMETHYL-", "inchikey": "GLEVLJDDWXEYCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)", "smiles": "CC1=C(C(=C2CCC(OC2=C1C)(C)C(=O)O)C)O"}, {"compound_id": 3438596, "pref_name": "ETHYL 4-(3A,4,5,6,7,7A-HEXAHYDROBENZO[D]THIAZOL-2-YLAMINO)-4-OXOBUTANOATE", "inchikey": "MBKKNZZINRKKMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O3S/c1-2-18-12(17)8-7-11(16)15-13-14-9-5-3-4-6-10(9)19-13/h9-10H,2-8H2,1H3,(H,14,15,16)", "smiles": "CCOC(=O)CCC(=O)NC1=NC2CCCCC2S1"}, {"compound_id": 3230218, "pref_name": "PHORATE OXON SULFONE", "inchikey": "IIMUEPCADBPEMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17O5PS2/c1-4-11-13(8,12-5-2)14-7-15(9,10)6-3/h4-7H2,1-3H3", "smiles": "CCOP(=O)(OCC)SCS(=O)(=O)CC"}, {"compound_id": 3430476, "pref_name": "ISOSAFROLE", "inchikey": "VHVOLFRBFDOUSH-NSCUHMNNSA-N", "inchi": "InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+", "smiles": "C\\C=C\\c1ccc2OCOc2c1"}, {"compound_id": 3255654, "pref_name": "3(2H)-THIOPHENONE, DIHYDRO-", "inchikey": "DSXFPRKPFJRPIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2", "smiles": "O=C1CCSC1"}, {"compound_id": 3226481, "pref_name": "HYDRAZINECARBONITRILE, 1-(1-METHYLETHYL)-", "inchikey": "VRPHXQGTAUWCFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N3/c1-4(2)7(6)3-5/h4H,6H2,1-2H3", "smiles": "CC(C)N(N)C#N"}, {"compound_id": 3213901, "pref_name": "2-(ALLYLOXY)ETHYL 3,5-DICYANO-4-[[4-[ETHYL(3-METHOXY-3-OXOPROPYL)AMINO]PHENYL]AZO]BENZOATE", "inchikey": "SMYWZSKDBBOBMU-UHFFFAOYSA-N", "inchi": "InChI=1/C26H27N5O5/c1-4-12-35-13-14-36-26(33)19-15-20(17-27)25(21(16-19)18-28)30-29-22-6-8-23(9-7-22)31(5-2)11-10-24(32)34-3/h4,6-9,15-16H,1,5,10-14H2,2-3H3", "smiles": "N#CC=1C=C(C=C(C#N)C1N=NC2=CC=C(C=C2)N(CC)CCC(=O)OC)C(=O)OCCOCC=C"}, {"compound_id": 3214199, "pref_name": "P-PHENYLENEBIS[DIMETHYLSILANOL]", "inchikey": "YBNBOGKRCOCJHH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2Si2/c1-13(2,11)9-5-7-10(8-6-9)14(3,4)12/h5-8,11-12H,1-4H3", "smiles": "O[Si](C1=CC=C(C=C1)[Si](O)(C)C)(C)C"}, {"compound_id": 3209288, "pref_name": "TRIMETHYLHEXANE-1,6-DIAMINE", "inchikey": "HUXPKQXHDPXCMM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H22N2/c1-8(9(2,3)11)6-4-5-7-10/h8H,4-7,10-11H2,1-3H3", "smiles": "NCCCCC(C)C(N)(C)C"}, {"compound_id": 3428988, "pref_name": "5-(4-AMINOPHENYL)-1-(2,4-DICHLOROPHENYL)-4-METHYL-N-(PIPERIDIN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE ", "inchikey": "KOGNIUYGXIIRNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23Cl2N5O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12,25H2,1H3,(H,27,30)", "smiles": "Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(N)cc3)C(=O)NN4CCCCC4"}, {"compound_id": 3218040, "pref_name": "3-ANILINOPROPANESULPHONIC ACID", "inchikey": "NYLUYMWPXIIXDX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,11,12,13)", "smiles": "O=S(=O)(O)CCCNC=1C=CC=CC1"}, {"compound_id": 3258346, "pref_name": "1,6-DICHLORODIBENZO-P-DIOXIN", "inchikey": "MAWMBEVNJGEDAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O2/c13-7-3-1-5-9-11(7)16-10-6-2-4-8(14)12(10)15-9/h1-6H", "smiles": "ClC1=CC=CC2=C1OC1=CC=CC(Cl)=C1O2"}, {"compound_id": 3214239, "pref_name": "OXYCLIPINE", "inchikey": "LCFBCKSQWVQIBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29NO3/c1-21-14-8-13-18(15-21)24-19(22)20(23,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17-18,23H,3,6-8,11-15H2,1H3", "smiles": "CN1CCCC(C1)OC(=O)C(O)(C2CCCCC2)c3ccccc3"}, {"compound_id": 3222142, "pref_name": "CHOCOLATE BROWN HT", "inchikey": "BIRIBMFCDVVRKL-DBHLKOEUSA-L", "inchi": "InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40)/b30-22+,31-25+", "smiles": "[Na+].[Na+].OCC1=C/C(=NNc2ccc(c3ccccc23)S(=O)(=O)[O-])/C(=O)/C(=N/Nc2ccc(c3ccccc23)S(=O)(=O)[O-])/C1=O"}, {"compound_id": 3449376, "pref_name": "CYCLOPROPYLMETHYLKETONE CYANOHYDRIN", "inchikey": "QZSDRCNPRWAUTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO/c1-6(8,4-7)5-2-3-5/h5,8H,2-3H2,1H3", "smiles": "CC(O)(C#N)C1CC1"}, {"compound_id": 3446171, "pref_name": "2-(N'-PHENYL-BENZYLIDENE-HYDRAZINO)-3-(3-METHOXYPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "FUIPQNJTWHTFOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N4O2/c1-34-23-16-10-15-22(19-23)32-27(33)24-17-8-9-18-25(24)29-28(32)31-30-26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-19H,1H3,(H,29,31)", "smiles": "COc1cccc(c1)N2C(=Nc3ccccc3C2=O)NN=C(c4ccccc4)c5ccccc5"}, {"compound_id": 3206610, "pref_name": "N,1,5-TRIMETHYLHEXYLAMINE", "inchikey": "KYMRGVJAIFPUPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21N/c1-8(2)6-5-7-9(3)10-4/h8-10H,5-7H2,1-4H3", "smiles": "N(C)C(C)CCCC(C)C"}, {"compound_id": 3437829, "pref_name": "2-[(4'-OXO-3'-CHLORO-2'-{P-HYDROXYPHENYL}AZETIDIN-1'-YLAMINO)-METHYL]-3-[N-ISONICOTINAMIDE-YL]-QUINAZOLINE-4-ONE", "inchikey": "DHFNEDWWZBONJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClN6O4/c25-20-21(14-5-7-16(32)8-6-14)31(24(20)35)27-13-19-28-18-4-2-1-3-17(18)23(34)30(19)29-22(33)15-9-11-26-12-10-15/h1-12,20-21,27,32H,13H2,(H,29,33)", "smiles": "Oc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5"}, {"compound_id": 2126108, "pref_name": "CAFFEINE", "inchikey": "RYYVLZVUVIJVGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3", "smiles": "Cn1c(=O)c2c(ncn2C)n(C)c1=O"}, {"compound_id": 3203463, "pref_name": "TRISODIUM 2-[[2-AMINO-5-HYDROXY-6-[[4'-[(2-HYDROXY-6-SULPHONATO-1-NAPHTHYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]-5-NITROBENZOATE", "inchikey": "BALFZTQCTLFCIQ-UHFFFAOYSA-K", "inchi": "InChI=1/C41H30N8O14S2.3Na/c1-62-34-16-20(3-11-31(34)44-47-38-25-8-7-24(64(56,57)58)15-22(25)5-14-33(38)50)21-4-12-32(35(17-21)63-2)45-48-39-36(65(59,60)61)19-27-26(40(39)51)9-10-29(42)37(27)46-43-30-13-6-23(49(54)55)18-28(30)41(52)53;;;/h3-19,50-51H,42H2,1-2H3,(H,52,53)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC(=CC=C1N=NC2=C(N)C=CC3=C(O)C(N=NC4=CC=C(C=C4OC)C5=CC=C(N=NC6=C(O)C=CC7=CC(=CC=C76)S(=O)(=O)[O-])C(OC)=C5)=C(C=C23)S(=O)(=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3240782, "pref_name": "1-CYCLOHEXYLPROPAN-2-OL", "inchikey": "HJUJYGDGYXVQCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O/c1-8(10)7-9-5-3-2-4-6-9/h8-10H,2-7H2,1H3", "smiles": "OC(C)CC1CCCCC1"}, {"compound_id": 3240773, "pref_name": "1,2,4,6,7,9-HEXACHLORODIBENZOFURAN", "inchikey": "FAHIPPHRJJJQOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-3-1-5(15)10(18)12-7(3)8-9(17)4(14)2-6(16)11(8)19-12/h1-2H", "smiles": "ClC1=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3C2=C(Cl)C(Cl)=C1"}, {"compound_id": 3437531, "pref_name": "2-(3-(3-CHLOROPROPOXYBENZYLIDENE)-INDAN-1-ONE", "inchikey": "INZGWUOPEDYUAQ-LFIBNONCSA-N", "inchi": "InChI=1S/C19H17ClO2/c20-9-4-10-22-17-7-3-5-14(12-17)11-16-13-15-6-1-2-8-18(15)19(16)21/h1-3,5-8,11-12H,4,9-10,13H2/b16-11+", "smiles": "ClCCCOc1cccc(\\C=C\\2/Cc3ccccc3C2=O)c1"}, {"compound_id": 3227459, "pref_name": "1-[2-[(2-CHLOROPHENYL)AMINO]ETHYL]-4-METHYLPYRIDINIUM CHLORIDE", "inchikey": "GWSNDQXBCPDGBF-UHFFFAOYSA-M", "inchi": "InChI=1/C14H16ClN2.ClH/c1-12-6-9-17(10-7-12)11-8-16-14-5-3-2-4-13(14)15;/h2-7,9-10,16H,8,11H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC=1C=CC=CC1NCC[N+]2=CC=C(C=C2)C"}, {"compound_id": 3250831, "pref_name": "CHLORO(3-CHLORO-2-METHYLPROPYL)DIMETHYLSILANE", "inchikey": "RMILLRSLWHOHQS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14Cl2Si/c1-6(4-7)5-9(2,3)8/h6H,4-5H2,1-3H3", "smiles": "ClCC(C)C[Si](Cl)(C)C"}, {"compound_id": 3211475, "pref_name": "2-CHLORO-4-FLUOROBENZONITRILE", "inchikey": "PGKPNNMOFHNZJX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H", "smiles": "N#CC1=CC=C(F)C=C1Cl"}, {"compound_id": 3229749, "pref_name": "HYDROXYCAPRIC  ACID", "inchikey": "GHPVDCPCKSNJDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9,11H,2-8H2,1H3,(H,12,13)", "smiles": "CCCCCCCCC(O)C(O)=O"}, {"compound_id": 3450208, "pref_name": "ETHYL 2-(1,3-DIOXOISOINDOLIN-2-YLOXY)OCTANOATE", "inchikey": "NZIAJLDXQRQDCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO5/c1-3-5-6-7-12-15(18(22)23-4-2)24-19-16(20)13-10-8-9-11-14(13)17(19)21/h8-11,15H,3-7,12H2,1-2H3", "smiles": "CCCCCCC(ON1C(=O)c2ccccc2C1=O)C(=O)OCC"}, {"compound_id": 3235390, "pref_name": "TETRASODIUM 4,4'-[(1-METHYLETHYLIDENE)BIS(1,4-PHENYLENEOXY)]BISPHTHALATE", "inchikey": "OMMYRRROPNMZAF-UHFFFAOYSA-J", "inchi": "InChI=1/C31H24O10.4Na/c1-31(2,17-3-7-19(8-4-17)40-21-11-13-23(27(32)33)25(15-21)29(36)37)18-5-9-20(10-6-18)41-22-12-14-24(28(34)35)26(16-22)30(38)39;;;;/h3-16H,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].CC(C)(c1ccc(Oc2ccc(C(=O)[O-])c(c2)C(=O)[O-])cc1)c3ccc(Oc4ccc(C(=O)[O-])c(c4)C(=O)[O-])cc3"}, {"compound_id": 3254527, "pref_name": "DOTHIEPIN SULFOXIDE", "inchikey": "NBNPVRZHUPMVQS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H21NOS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3", "smiles": "O=S1C=2C=CC=CC2C(=CCCN(C)C)C=3C=CC=CC3C1"}, {"compound_id": 3219834, "pref_name": "[1S-(1A,3A,4A,5A)]-4-METHYL-1-(1-METHYLETHYL)BICYCLO[3.1.0]HEXAN-3-OL", "inchikey": "DZVXRFMREAADPP-NPTNVHDASA-N", "inchi": "InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7?,8-,9-,10-/m1/s1", "smiles": "CC(C)[C@@]12C[C@@H](O)C(C)[C@H]1C2"}, {"compound_id": 3434868, "pref_name": "ALLYL TETRADECANOATE", "inchikey": "FFXFQWSEFSLIKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16-4-2/h4H,2-3,5-16H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)OCC=C"}, {"compound_id": 3449113, "pref_name": "PHENYL M-TOLYLCARBAMATE", "inchikey": "IZTYAOFWKLCNPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c1-11-6-5-7-12(10-11)15-14(16)17-13-8-3-2-4-9-13/h2-10H,1H3,(H,15,16)", "smiles": "Cc1cccc(NC(=O)Oc2ccccc2)c1"}, {"compound_id": 3432632, "pref_name": "METRIBUZIN", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3", "smiles": "CSC1=NN=C(C(=O)N1N)C(C)(C)C"}, {"compound_id": 3452298, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-8,8,9A,11A-TETRAMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "IXZSSLNDSJESDY-QPLKWUTOSA-N", "inchi": "InChI=1S/C25H40N2O2/c1-7-27(8-2)22(29)19-10-9-17-16-14-26-20-13-21(28)23(3,4)15-25(20,6)18(16)11-12-24(17,19)5/h13,16-19,26H,7-12,14-15H2,1-6H3/t16-,17-,18-,19+,24-,25+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)C(C)(C)C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3205848, "pref_name": "1-ISOCYANATO-2-(4-ISOCYANATOBENZYL)BENZENE", "inchikey": "LFSYUSUFCBOHGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O2/c18-10-16-14-7-5-12(6-8-14)9-13-3-1-2-4-15(13)17-11-19/h1-8H,9H2", "smiles": "O=C=Nc1ccc(Cc2ccccc2N=C=O)cc1"}, {"compound_id": 3239829, "pref_name": "11\u00df,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 21-CYCLOPENTANEPROPIONATE", "inchikey": "DLVOSEUFIRPIRM-KAQKJVHQSA-N", "inchi": "InChI=1/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3", "smiles": "O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)CCC5CCCC5"}, {"compound_id": 3427525, "pref_name": "4'-HYDROXY-FLAVANONE", "inchikey": "ZLHVIYHWWQYJID-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2", "smiles": "Oc1ccc(cc1)C2CC(=O)c3ccccc3O2"}, {"compound_id": 3228493, "pref_name": "2-NAPHTHALENOL, 1-[(4-DODECYLPHENYL)AZO]-", "inchikey": "JVKRPTBYXCEBRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H36N2O/c1-2-3-4-5-6-7-8-9-10-11-14-23-17-20-25(21-18-23)29-30-28-26-16-13-12-15-24(26)19-22-27(28)31/h12-13,15-22,31H,2-11,14H2,1H3", "smiles": "CCCCCCCCCCCCc1ccc(N/N=C2/C(=O)C=Cc3ccccc23)cc1"}, {"compound_id": 3455681, "pref_name": "3-AMINO-N-(5-ETHYL-5-METHYL-4,5-DIHYDROISOXAZOL-3-YL)-3-(HYDROXYIMINO)-2-(METHOXYIMINO)PROPANAMIDE", "inchikey": "ZGMGYJIDMRDFPQ-VIZOYTHASA-N", "inchi": "InChI=1S/C10H17N5O4/c1-4-10(2)5-6(14-19-10)12-9(16)7(15-18-3)8(11)13-17/h17H,4-5H2,1-3H3,(H2,11,13)(H,12,14,16)/b15-7+", "smiles": "CCC1(C)CC(=NO1)NC(=O)\\C(=N\\OC)\\C(=N\\O)\\N"}, {"compound_id": 3250629, "pref_name": "PALMITIC ACID, MONOESTER WITH PROPANE-1,2-DIOL", "inchikey": "FAQKRSYDADCZGK-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)22-17-18(2)20/h18,20H,3-17H2,1-2H3", "smiles": "O=C(OCC(O)C)CCCCCCCCCCCCCCC"}, {"compound_id": 3215248, "pref_name": "2'-FLUORO-4'-HYDROXYACETOPHENONE", "inchikey": "ZCZIRBNZMFUCOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,1H3", "smiles": "CC(=O)c1ccc(O)cc1F"}, {"compound_id": 3449629, "pref_name": "(S)-6-CHLORO-N2-ISOPROPYL-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "BJSAUKVRPQANTD-JTQLQIEISA-N", "inchi": "InChI=1S/C14H18ClN5/c1-9(2)16-13-18-12(15)19-14(20-13)17-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,16,17,18,19,20)/t10-/m0/s1", "smiles": "CC(C)Nc1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1"}, {"compound_id": 3456473, "pref_name": "(3AR,4R,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL BENZOATE", "inchikey": "ANRHSVDZMKTBDT-JYIOINSGSA-N", "inchi": "InChI=1S/C30H30O9/c1-33-21-13-18-19(14-22(21)34-2)27(39-29(31)16-9-7-6-8-10-16)20-15-38-30(32)26(20)25(18)17-11-23(35-3)28(37-5)24(12-17)36-4/h6-14,20,25-27H,15H2,1-5H3/t20-,25+,26-,27-/m0/s1", "smiles": "COc1cc2[C@H](OC(=O)c3ccccc3)[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c2cc1OC"}, {"compound_id": 3253785, "pref_name": "1',3'-DIHYDRO-7-METHOXY-1',3',3'-TRIMETHYL-6-NITROSPIRO[2H-1-BENZOPYRAN-2,2'-[2H]INDOLE]", "inchikey": "YVXQOVOKDWEDNL-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N2O4/c1-19(2)14-7-5-6-8-15(14)21(3)20(19)10-9-13-11-16(22(23)24)18(25-4)12-17(13)26-20/h5-12H,1-4H3", "smiles": "O=[N+]([O-])C1=CC=2C=CC3(OC2C=C1OC)N(C=4C=CC=CC4C3(C)C)C"}, {"compound_id": 3259811, "pref_name": "3-[(8Z)-PENTADEC-8-EN-1-YL]PHENOL", "inchikey": "YLKVIMNNMLKUGJ-FPLPWBNLSA-N", "inchi": "InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7-", "smiles": "CCCCCCC=C/CCCCCCCC1=CC(O)=CC=C1"}, {"compound_id": 3228820, "pref_name": "DIETHYL (2-(4,6-DIAMINO-1,3,5-TRIAZIN-2-YL)ETHYL)PHOSPHONATE", "inchikey": "XNCQJPXXTGPKTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N5O3P/c1-3-16-18(15,17-4-2)6-5-7-12-8(10)14-9(11)13-7/h3-6H2,1-2H3,(H4,10,11,12,13,14)", "smiles": "CCOP(=O)(CCc1nc(N)nc(N)n1)OCC"}, {"compound_id": 3252470, "pref_name": "C.I. DIRECT ORANGE 102", "inchikey": "UJHQBTPRMLQDRG-UHFFFAOYSA-K", "inchi": "InChI=1S/C34H24N6O11S2.3Na/c41-27-16-19-14-24(11-13-26(19)32(53(49,50)51)29(27)39-38-22-8-6-18(7-9-22)33(43)44)36-34(45)35-23-10-12-25-20(15-23)17-28(52(46,47)48)30(31(25)42)40-37-21-4-2-1-3-5-21;;;/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].[O-]S(=O)(=O)c3cc1cc(ccc1c(O)c3N=Nc2ccccc2)NC(=O)Nc4ccc6c(c4)cc(c(N=Nc5ccc(cc5)C([O-])=O)c6O)S([O-])(=O)=O"}, {"compound_id": 3233696, "pref_name": "ETHYL (METHYLSULPHONYL)ACETATE", "inchikey": "OCCWQCYBCZADCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O4S/c1-3-9-5(6)4-10(2,7)8/h3-4H2,1-2H3", "smiles": "CCOC(=O)CS(=O)(=O)C"}, {"compound_id": 3447064, "pref_name": "4-HYDROXY-2,7-DIMETHOXY-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "HMQVOOIFIRGOFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO5/c1-14-6-3-4-7-8(5-6)16-10(15-2)9(12)11(7)13/h3-5,10,13H,1-2H3", "smiles": "COC1Oc2cc(OC)ccc2N(O)C1=O"}, {"compound_id": 3429096, "pref_name": "5,6-DIMETHOXY-2-(4-(1-MORPHOLINOETHYL)PHENOXY)-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "CQESHWHFRATISZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO5/c1-15(24-8-10-28-11-9-24)16-4-6-18(7-5-16)29-22-13-17-12-20(26-2)21(27-3)14-19(17)23(22)25/h4-7,12,14-15,22H,8-11,13H2,1-3H3", "smiles": "COc1cc2CC(Oc3ccc(cc3)C(C)N4CCOCC4)C(=O)c2cc1OC"}, {"compound_id": 3232223, "pref_name": "1,3,4-OXADIAZOLE, 2-[1,1'-BIPHENYL]-4-YL-5-[4-(1,1-DIMETHYLETHYL)PHENYL]-", "inchikey": "XZCJVWCMJYNSQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N2O/c1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-16H,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)c1nnc(o1)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3231730, "pref_name": "5-[(2,4-DINITROPHENYL)AMINO]-2-HYDROXYBENZENESULPHONIC ACID", "inchikey": "CQTYKXPSTQLSOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9N3O8S/c16-11-4-1-7(5-12(11)24(21,22)23)13-9-3-2-8(14(17)18)6-10(9)15(19)20/h1-6,13,16H,(H,21,22,23)", "smiles": "O=[N+]([O-])C1=CC=C(NC2=CC=C(O)C(=C2)S(=O)(=O)O)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3236070, "pref_name": "1,4-BUTANEDIAMINE, N,N,N',N'-TETRAKIS(3-AMINOPROPYL)-", "inchikey": "LYBWJVKFJAIODE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H40N6/c17-7-3-13-21(14-4-8-18)11-1-2-12-22(15-5-9-19)16-6-10-20/h1-20H2", "smiles": "NCCCN(CCCN)CCCCN(CCCN)CCCN"}, {"compound_id": 3220946, "pref_name": "TIPROTIMOD", "inchikey": "PZEUAMSVHLMPBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4S2/c1-6-7(5-9(14)15)17-10(11-6)16-4-2-3-8(12)13/h2-5H2,1H3,(H,12,13)(H,14,15)", "smiles": "Cc1nc(SCCCC(O)=O)sc1CC(O)=O"}, {"compound_id": 3222292, "pref_name": "PIPOTHIAZINE PALMITATE", "inchikey": "KTOYYUONFQWSMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3c(Sc4c2cc(cc4)S(=O)(=O)N(C)C)cccc3)CC1"}, {"compound_id": 2133294, "pref_name": "QAV680", "inchikey": "YOPFAMROKXHVCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)", "smiles": "Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1"}, {"compound_id": 3247687, "pref_name": "PHENOL, 2,4-BIS(1,1-DIMETHYLETHYL)-5-PENTADECYL-", "inchikey": "SOHBNMLQQDWLAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H52O/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-27(30)26(29(5,6)7)23-25(24)28(2,3)4/h22-23,30H,8-21H2,1-7H3", "smiles": "CCCCCCCCCCCCCCCC1=CC(O)=C(C=C1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3258365, "pref_name": "1-METHYLHYDANTOIN", "inchikey": "RHYBFKMFHLPQPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)", "smiles": "O=C1NC(=O)N(C)C1"}, {"compound_id": 3459492, "pref_name": "2-(5-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)THIAZOL-4(5H)-ONE", "inchikey": "OTAOQFCGLGLQIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16Cl2N4OS/c1-12-6-7-17-13(8-12)9-15(21(24)25-17)19-10-18(14-4-2-3-5-16(14)23)27-28(19)22-26-20(29)11-30-22/h2-9,19H,10-11H2,1H3", "smiles": "Cc1ccc2nc(Cl)c(cc2c1)C3CC(=NN3C4=NC(=O)CS4)c5ccccc5Cl"}, {"compound_id": 3250993, "pref_name": "TETRADECANAMIDE, N-[2-[(2-HYDROXYETHYL)AMINO]ETHYL]-", "inchikey": "GFVTUBMIUWNDMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)20-15-14-19-16-17-21/h19,21H,2-17H2,1H3,(H,20,22)", "smiles": "CCCCCCCCCCCCCC(=O)NCCNCCO"}, {"compound_id": 2319450, "pref_name": "FASORACETAM", "inchikey": "GOWRRBABHQUJMX-MRVPVSSYSA-N", "inchi": "InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1", "smiles": "O=C1CC[C@H](C(=O)N2CCCCC2)N1"}, {"compound_id": 3226756, "pref_name": "CIS-3,7-DIMETHYL-2,6-OCTADIENYL METHANOATE.", "inchikey": "DIHFALQHYSMKMB-JXMROGBWSA-N", "inchi": "InChI=1S/C11H18O2/c1-9(2)5-4-6-10(3)7-11(13)8-12/h5,7-8,11,13H,4,6H2,1-3H3/b10-7+", "smiles": "CC(C)=CCCC(C)=CC(O)C=O"}, {"compound_id": 3446232, "pref_name": "3-(4-METHOXYBENZOFURAN-5-YL)-1,5-DIPHENYL-1H-PYRAZOLE", "inchikey": "MMVFOMNLZKMGGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N2O2/c1-27-24-19(12-13-23-20(24)14-15-28-23)21-16-22(17-8-4-2-5-9-17)26(25-21)18-10-6-3-7-11-18/h2-16H,1H3", "smiles": "COc1c(ccc2occc12)c3cc(c4ccccc4)n(n3)c5ccccc5"}, {"compound_id": 3435116, "pref_name": "(R)-1-((10-BROMO-2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPIPERIDINE-2-CARBOXAMIDE", "inchikey": "ZTYNNCQHTMEQEA-HSZRJFAPSA-N", "inchi": "InChI=1S/C29H37BrN2O5/c1-7-31(8-2)29(33)23-11-9-10-12-32(23)17-22-20-15-26(36-5)24(34-3)13-18(20)19-14-25(35-4)27(37-6)16-21(19)28(22)30/h13-16,23H,7-12,17H2,1-6H3/t23-/m1/s1", "smiles": "CCN(CC)C(=O)[C@H]1CCCCN1Cc2c(Br)c3cc(OC)c(OC)cc3c4cc(OC)c(OC)cc24"}, {"compound_id": 3255925, "pref_name": "PENTADECANE-8-ONE", "inchikey": "PQYGSSYFJIJDFK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3", "smiles": "O=C(CCCCCCC)CCCCCCC"}, {"compound_id": 3222545, "pref_name": "C12-SPC", "inchikey": "TVQYAXFZCFPPBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O5S/c1-2-3-4-5-6-8-15(9-7-10-18(19)20)16-11-13-17(14-12-16)24(21,22)23/h11-15H,2-10H2,1H3,(H,19,20)(H,21,22,23)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCC(=O)O)CCCCCCC"}, {"compound_id": 3459625, "pref_name": "2-AMINO-4-[6-METHYL-2-(4-METHOXYPHENOXY)QUINOLIN-3-YL]-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4HCHROMENE-3-CARBONITRILE", "inchikey": "MKGGTRUQCIFZPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25N3O4/c1-28(2)13-22(32)25-23(14-28)35-26(30)20(15-29)24(25)19-12-16-6-4-5-7-21(16)31-27(19)34-18-10-8-17(33-3)9-11-18/h4-12,24H,13-14,30H2,1-3H3", "smiles": "COc1ccc(Oc2nc3ccccc3cc2C4C(=C(N)OC5=C4C(=O)CC(C)(C)C5)C#N)cc1"}, {"compound_id": 3218127, "pref_name": "PYRITHIOXINE", "inchikey": "SIXLXDIJGIWWFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3", "smiles": "Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O"}, {"compound_id": 3243825, "pref_name": "6A-FLUORO-17,21-DIHYDROXY-16A-METHYLPREGN-4-ENE-3,20-DIONE 21-ACETATE", "inchikey": "VNSZSSZJPJYIIB-KYEHWGLXSA-N", "inchi": "InChI=1/C24H33FO5/c1-13-9-18-16-11-20(25)19-10-15(27)5-7-22(19,3)17(16)6-8-23(18,4)24(13,29)21(28)12-30-14(2)26/h10,13,16-18,20,29H,5-9,11-12H2,1-4H3", "smiles": "O=C(OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)CCC4(C)C3CCC21C)C"}, {"compound_id": 3194846, "pref_name": "ETHYL HEX-2-YNOATE", "inchikey": "ZFMNCZDBAHELNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3-5H2,1-2H3", "smiles": "CCCC#CC(=O)OCC"}, {"compound_id": 3453548, "pref_name": "4-CHLORO-N-(4-CYANOBENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZKSYXRJZXUBWKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN4O/c1-3-12-13(16)14(20(2)19-12)15(21)18-9-11-6-4-10(8-17)5-7-11/h4-7H,3,9H2,1-2H3,(H,18,21)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(cc2)C#N)c1Cl"}, {"compound_id": 3438863, "pref_name": "3-(2-(6-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)PHENYL)-2-(2-CHLOROPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "ULUVOSLYGJEUOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18ClN3OS/c1-14-10-11-18-19(12-14)26-22(25-18)16-7-3-5-9-20(16)27-21(28)13-29-23(27)15-6-2-4-8-17(15)24/h2-12,23H,13H2,1H3,(H,25,26)", "smiles": "Cc1ccc2nc([nH]c2c1)c3ccccc3N4C(SCC4=O)c5ccccc5Cl"}, {"compound_id": 3240060, "pref_name": "5-CHLORO-2-NITROBENZONITRILE", "inchikey": "HPWJUEZFOUOUEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3ClN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H", "smiles": "[O-][N+](=O)c1c(cc(Cl)cc1)C#N"}, {"compound_id": 3237249, "pref_name": "CYCLOPENTANE-1,1-DIACETIC ACID", "inchikey": "FWPVKDFOUXHOKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O4/c10-7(11)5-9(6-8(12)13)3-1-2-4-9/h1-6H2,(H,10,11)(H,12,13)", "smiles": "O=C(O)CC1(CC(=O)O)CCCC1"}, {"compound_id": 3241229, "pref_name": "1,3,4,6,8-PENTACHLORODIBENZOFURAN", "inchikey": "COKIAYPRHYHYCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-5-9-6(14)3-7(15)10(17)12(9)18-11(5)8(16)2-4/h1-3H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3C2=C1"}, {"compound_id": 2319278, "pref_name": "IOBENGUANE I 131", "inchikey": "PDWUPXJEEYOOTR-JRGAVVOBSA-N", "inchi": "InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9+4", "smiles": "N=C(N)NCc1cccc([131I])c1"}, {"compound_id": 3252835, "pref_name": "BENZENE, 1,3-BIS(3-PHENOXYPHENOXY)-", "inchikey": "KOKDSALTQSQPDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22O4/c1-3-10-23(11-4-1)31-25-14-7-16-27(20-25)33-29-18-9-19-30(22-29)34-28-17-8-15-26(21-28)32-24-12-5-2-6-13-24/h1-22H", "smiles": "O(c1ccccc1)c1cc(Oc2cc(Oc3cc(Oc4ccccc4)ccc3)ccc2)ccc1"}, {"compound_id": 3240751, "pref_name": "PHENOTHIAZONE", "inchikey": "YKGCCFHSXQHWIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7NOS/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10/h1-7H", "smiles": "O=C1C=CC2=Nc3ccccc3SC2=C1"}, {"compound_id": 3238765, "pref_name": "9,10-ANTHRACENEDIONE, 1,1'-[(6-PHENOXY-1,3,5-TRIAZINE-2,4-DIYL)DIIMINO]BIS-", "inchikey": "IBVZVLHYMNSMOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H21N5O5/c43-31-21-12-4-6-14-23(21)33(45)29-25(31)16-8-18-27(29)38-35-40-36(42-37(41-35)47-20-10-2-1-3-11-20)39-28-19-9-17-26-30(28)34(46)24-15-7-5-13-22(24)32(26)44/h1-19H,(H2,38,39,40,41,42)", "smiles": "O=C1c2cccc(Nc3nc(Oc4ccccc4)nc(Nc4cccc5c4C(=O)c4c(cccc4)C5=O)n3)c2C(=O)c2c1cccc2"}, {"compound_id": 3228155, "pref_name": "TETRAHYDRO-1H,3H-PYRROLO[1,2-C]OXAZOLE-1,3-DIONE", "inchikey": "JNWNBXNPBSVNMU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7NO3/c8-5-4-2-1-3-7(4)6(9)10-5/h4H,1-3H2", "smiles": "O=C1OC(=O)C2N1CCC2"}, {"compound_id": 3210160, "pref_name": "3-[3-HYDROXY(2-METHYLPROPOXY)PHENYL]ACRYLIC ACID", "inchikey": "BQRGGTQFOMQAOW-VOTSOKGWSA-N", "inchi": "InChI=1/C13H16O4/c1-9(2)8-17-13-10(6-7-12(15)16)4-3-5-11(13)14/h3-7,9,14H,8H2,1-2H3,(H,15,16)", "smiles": "O=C(O)C=CC=1C=CC=C(O)C1OCC(C)C"}, {"compound_id": 3214002, "pref_name": "CYSTATHIONINE SULFOXIDE", "inchikey": "JNUGGJHCMRWUDV-FMMPLYQGSA-N", "inchi": "InChI=1S/C7H14N2O5S/c8-4(6(10)11)1-2-15(14)3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-,15?/m0/s1", "smiles": "N[C@@H](CC[S](=O)C[C@H](N)C(O)=O)C(O)=O"}, {"compound_id": 3253421, "pref_name": "CPMC", "inchikey": "ZAGNMMRDHSEOPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c1-10-8(11)12-7-5-3-2-4-6(7)9/h2-5H,1H3,(H,10,11)", "smiles": "CNC(=O)Oc1c(Cl)cccc1"}, {"compound_id": 3194050, "pref_name": "2H-1-BENZOPYRAN, 6,7-DIMETHOXY-2,2-DIMETHYL-", "inchikey": "PTIDGSWTMLSGAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3", "smiles": "CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C"}, {"compound_id": 3435615, "pref_name": "(E)-METHYL 2-(METHOXYIMINO)-2-(2-((3-(2-METHOXYPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACETATE", "inchikey": "YJPCKJHLNWJNNV-DARPEHSRSA-N", "inchi": "InChI=1S/C22H23N3O5/c1-25-20(13-18(23-25)17-11-7-8-12-19(17)27-2)30-14-15-9-5-6-10-16(15)21(24-29-4)22(26)28-3/h5-13H,14H2,1-4H3/b24-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccccc3OC"}, {"compound_id": 3251149, "pref_name": "OCTADEC-9-ENE-1,12-DIOL", "inchikey": "DKBBOWMEYUBDGN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O2/c1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19/h10,13,18-20H,2-9,11-12,14-17H2,1H3", "smiles": "OCCCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3203682, "pref_name": "HEPTYL D-GLUCOSIDE", "inchikey": "NIDYWHLDTIVRJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3", "smiles": "CCCCCCCOC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3248512, "pref_name": "4,5-DIHYDRO-2-TRIDECYL-1H-IMIDAZOLE-1-ETHYLAMINE", "inchikey": "NHEGWEFANYLMRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-20-15-17-21(18)16-14-19/h2-17,19H2,1H3", "smiles": "CCCCCCCCCCCCCC1=NCCN1CCN"}, {"compound_id": 3241816, "pref_name": "DIISOPROPYL METHYLPHOSPHONATE", "inchikey": "WOAFDHWYKSOANX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3", "smiles": "CC(C)OP(=O)(C)OC(C)C"}, {"compound_id": 3200793, "pref_name": "INDOLE-3-PYRUVIC ACID", "inchikey": "RSTKLPZEZYGQPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)", "smiles": "C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O"}, {"compound_id": 3123110, "pref_name": "BEXOTEGRAST", "inchikey": "CWOFQJBATWQSHL-DEOSSOPVSA-N", "inchi": "InChI=1S/C27H36N6O3/c1-36-18-17-33(15-5-4-8-21-12-11-20-7-6-14-28-25(20)31-21)16-13-24(27(34)35)32-26-22-9-2-3-10-23(22)29-19-30-26/h2-3,9-12,19,24H,4-8,13-18H2,1H3,(H,28,31)(H,34,35)(H,29,30,32)/t24-/m0/s1", "smiles": "COCCN(CCCCC1=CC=C2CCCN=C2N1)CC[C@H](Nc1ncnc2ccccc12)C(=O)O"}, {"compound_id": 3227853, "pref_name": "AMINOFLAVONE N-GLUCURONIDE (MX)", "inchikey": "SDLMJDGDMKNPGY-GCGJSEPQSA-N", "inchi": "InChI=1S/C22H19F3N2O8/c1-6-13(24)15(27-21-18(31)16(29)17(30)20(35-21)22(32)33)12-10(28)5-11(34-19(12)14(6)25)7-2-3-9(26)8(23)4-7/h2-5,16-18,20-21,27,29-31H,26H2,1H3,(H,32,33)/t16-,17-,18+,20-,21+/m0/s1", "smiles": "Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)N)oc2c1F)N[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)F"}, {"compound_id": 3427192, "pref_name": "5-(4-(3-(4-(4-METHOXYPHENOXY)-2-PROPYLPHENOXY)PROPOXY)PHENYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "RSGKRXYALRQDEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29NO6S/c1-3-5-20-18-24(35-23-12-10-21(32-2)11-13-23)14-15-25(20)34-17-4-16-33-22-8-6-19(7-9-22)26-27(30)29-28(31)36-26/h6-15,18,26H,3-5,16-17H2,1-2H3,(H,29,30,31)", "smiles": "CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 3250998, "pref_name": "LINALYL ANTHRANILATE", "inchikey": "WHIJSULEEDNKPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3", "smiles": "CC(C)=CCCC(C)(OC(=O)c1ccccc1N)C=C"}, {"compound_id": 3198380, "pref_name": "AR-L13 10-METHYLBENZO(A)PYRENE", "inchikey": "COOUMHVNORGIOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14/c1-13-4-2-7-16-12-17-9-8-14-5-3-6-15-10-11-18(19(13)16)21(17)20(14)15/h2-12H,1H3", "smiles": "Cc1cccc2cc3ccc4cccc5ccc(c12)c3c45"}, {"compound_id": 3227452, "pref_name": "4,4-DIMETHYL-7-METHOXYISOCHROMAN-1,3-DIONE", "inchikey": "XAFPBWJMFWANOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O4/c1-12(2)9-5-4-7(15-3)6-8(9)10(13)16-11(12)14/h4-6H,1-3H3", "smiles": "COc1ccc2c(c1)C(=O)OC(=O)C2(C)C"}, {"compound_id": 3197216, "pref_name": "3,4-DIMETHYL-8-NITROQUINOLINE", "inchikey": "FKXPOWALVWGYNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O2/c1-7-6-12-11-9(8(7)2)4-3-5-10(11)13(14)15/h3-6H,1-2H3", "smiles": "Cc1c(C)c2c(nc1)c(ccc2)[N+](=O)[O-]"}, {"compound_id": 3432390, "pref_name": "SID46501106 ", "inchikey": "NNJBRJDVJCAONG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22FN3O3S/c1-10(2)20-17(23)15-14(9-26-13-7-5-12(19)6-8-13)22-25-16(15)18(24)21-11(3)4/h5-8,10-11H,9H2,1-4H3,(H,20,23)(H,21,24)", "smiles": "CC(C)NC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NC(C)C"}, {"compound_id": 3458812, "pref_name": "(E)-N'-(5-BROMO-2-HYDROXYBENZYLIDENE)-2-HYDROXY-4-METHYLBENZOHYDRAZIDE", "inchikey": "HQGGZGLRQCESPG-CAOOACKPSA-N", "inchi": "InChI=1S/C15H13BrN2O3/c1-9-2-4-12(14(20)6-9)15(21)18-17-8-10-7-11(16)3-5-13(10)19/h2-8,19-20H,1H3,(H,18,21)/b17-8+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2cc(Br)ccc2O)c(O)c1"}, {"compound_id": 3432183, "pref_name": "SID51088004 ", "inchikey": "DTBZUMKAINUIIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO/c1-12-7-9-14(10-8-12)16-11-15(17-18-16)13-5-3-2-4-6-13/h2-11H,1H3", "smiles": "Cc1ccc(cc1)c2onc(c2)c3ccccc3"}, {"compound_id": 3235274, "pref_name": "3,3,6,6-TETRAMETHYLMORPHOLINE-2,5-DIONE", "inchikey": "ABRBACLJPUACFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO3/c1-7(2)6(11)12-8(3,4)5(10)9-7/h1-4H3,(H,9,10)", "smiles": "CC1(C)NC(=O)C(C)(C)OC1=O"}, {"compound_id": 3233376, "pref_name": "2-CHLORO-6-NITROBENZOTHIAZOLE", "inchikey": "KUCSJGBXJBQHNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3ClN2O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H", "smiles": "[O-][N+](=O)c1cc2c(cc1)nc(Cl)s2"}, {"compound_id": 3440405, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(4-ETHYLPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "WJWSEXWMLBZZRW-XMGHKKKKSA-N", "inchi": "InChI=1S/C29H28O5/c1-4-21-9-11-22(12-10-21)13-18-28(30)23-14-16-25(17-15-23)34-19-24-7-5-6-8-26(24)27(20-32-2)29(31)33-3/h5-18,20H,4,19H2,1-3H3/b18-13+,27-20+", "smiles": "CCc1ccc(\\C=C\\C(=O)c2ccc(OCc3ccccc3\\C(=C/OC)\\C(=O)OC)cc2)cc1"}, {"compound_id": 3240979, "pref_name": "(1-METHYLETHYLIDENE)BIS(4,1-PHENYLENEOXY-3,1-PROPANEDIYL) DIACRYLATE", "inchikey": "LKJTVGPNIFDNOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32O6/c1-5-25(28)32-19-7-17-30-23-13-9-21(10-14-23)27(3,4)22-11-15-24(16-12-22)31-18-8-20-33-26(29)6-2/h5-6,9-16H,1-2,7-8,17-20H2,3-4H3", "smiles": "CC(C)(c1ccc(OCCCOC(=O)C=C)cc1)c1ccc(OCCCOC(=O)C=C)cc1"}, {"compound_id": 3260788, "pref_name": "N-ETHYL-4'-METHOXY(1,1'-BIPHENYL)-2-AMINE", "inchikey": "GILALLLQYQVNEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO/c1-3-16-15-7-5-4-6-14(15)12-8-10-13(17-2)11-9-12/h4-11,16H,3H2,1-2H3", "smiles": "CCNc1ccccc1c1ccc(OC)cc1"}, {"compound_id": 3254154, "pref_name": "HALOFENOZIDE", "inchikey": "CNKHSLKYRMDDNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)", "smiles": "CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1"}, {"compound_id": 3227462, "pref_name": "METASILICIC ACID", "inchikey": "IJKVHSBPTUYDLN-UHFFFAOYSA-N", "inchi": "InChI=1/H2O3Si/c1-4(2)3/h1-2H", "smiles": "O[Si](=O)O"}, {"compound_id": 3215922, "pref_name": "ADROGOLIDE", "inchikey": "KTEBZVJGMARTOQ-GCJKJVERSA-N", "inchi": "InChI=1S/C22H25NO4S/c1-4-5-15-9-17-21(28-15)11-23-18-7-6-14-8-19(26-12(2)24)20(27-13(3)25)10-16(14)22(17)18/h8-10,18,22-23H,4-7,11H2,1-3H3/t18-,22+/m1/s1", "smiles": "CCCc1sc2CN[C@@H]3CCc4cc(OC(C)=O)c(OC(C)=O)cc4[C@H]3c2c1"}, {"compound_id": 3454806, "pref_name": "1,1,5,7-TETRAMETHYL-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "MRKWHKGMTKIEID-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20/c1-10-8-11(2)12-6-5-7-14(3,4)13(12)9-10/h8-9H,5-7H2,1-4H3", "smiles": "Cc1cc(C)c2CCCC(C)(C)c2c1"}, {"compound_id": 3438007, "pref_name": "2-(2-BROMOBENZYLTHIO)-6-OXO-4-(2-(TRIFLUOROMETHYL)PHENYL)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "WQBMXUWFUZKAAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11BrF3N3OS/c20-15-8-4-1-5-11(15)10-28-18-25-16(13(9-24)17(27)26-18)12-6-2-3-7-14(12)19(21,22)23/h1-8H,10H2,(H,25,26,27)", "smiles": "FC(F)(F)c1ccccc1C2=C(C#N)C(=O)NC(=N2)SCc3ccccc3Br"}, {"compound_id": 3429971, "pref_name": "ETHYL 5-AMINO-4-(3,4-DIMETHOXYPHENYL)-2-METHYL-7,8,9,10-TETRAHYDRO-6H-CYCLOHEPTA[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "FFKCNARCPCGPQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29N3O4/c1-5-32-25(29)20-14(2)27-24-22(23(26)16-9-7-6-8-10-17(16)28-24)21(20)15-11-12-18(30-3)19(13-15)31-4/h11-13H,5-10H2,1-4H3,(H2,26,27,28)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCCc3c(N)c2c1c4ccc(OC)c(OC)c4"}, {"compound_id": 3229378, "pref_name": "17-HYDROXY-3,6,9,12,15-PENTAOXAHEPTADECYL HYDROGEN SULFATE", "inchikey": "PIJIEBKHAHSUBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O10S/c13-1-2-17-3-4-18-5-6-19-7-8-20-9-10-21-11-12-22-23(14,15)16/h13H,1-12H2,(H,14,15,16)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3436118, "pref_name": "ETHYL 5-AMINO-4-(4-METHOXYPHENYL)-2-METHYL-6,7,8,9,10,11-HEXAHYDROCYCLOOCTA[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "OYHDYZJZSSLBOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29N3O3/c1-4-31-25(29)20-15(2)27-24-22(21(20)16-11-13-17(30-3)14-12-16)23(26)18-9-7-5-6-8-10-19(18)28-24/h11-14H,4-10H2,1-3H3,(H2,26,27,28)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCCCc3c(N)c2c1c4ccc(OC)cc4"}, {"compound_id": 3225870, "pref_name": "ETHYL 2-(4-AMINOPHENYL)PROPIONATE", "inchikey": "MWBVNWYNXULIDI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO2/c1-3-14-11(13)8(2)9-4-6-10(12)7-5-9/h4-8H,3,12H2,1-2H3", "smiles": "O=C(OCC)C(C1=CC=C(N)C=C1)C"}, {"compound_id": 3220682, "pref_name": "(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL 2-METHYLPROPANOATE", "inchikey": "OGJYXQFXLSCKTP-UKTHLTGXSA-N", "inchi": "InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9+", "smiles": "CC(C)C(=O)OCC=C(C)CCC=C(C)C"}, {"compound_id": 3430789, "pref_name": "2-(2-(4-(4-AMINO-5-(3-FLUOROPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)PHENOXY)ETHYLAMINO)ETHANOL", "inchikey": "XEKYHSJZQJBCGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN5O2/c23-16-3-1-2-15(12-16)19-13-28(22-20(19)21(24)26-14-27-22)17-4-6-18(7-5-17)30-11-9-25-8-10-29/h1-7,12-14,25,29H,8-11H2,(H2,24,26,27)", "smiles": "Nc1ncnc2c1c(cn2c3ccc(OCCNCCO)cc3)c4cccc(F)c4"}, {"compound_id": 3434620, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(3-(PHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "JTTIQKLWWXKTSR-DDHJBXDOSA-N", "inchi": "InChI=1S/C13H15N3O6Se/c17-6-9-10(18)11(19)12(22-9)16-7-14-13(15-16)23(20,21)8-4-2-1-3-5-8/h1-5,7,9-12,17-19H,6H2/t9-,10-,11-,12-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc(n2)[Se](=O)(=O)c3ccccc3"}, {"compound_id": 3201424, "pref_name": "3,6,8,11-TETRAOXA-7-PHOSPHATRIDECANE-1,13-DIOL, 7-[2-(2-HYDROXYMETHYLETHOXY)METHYLETHOXY]TETRAMETHYL-", "inchikey": "UWZDFCRDAZFRFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39O9P/c1-16(15-23-9-6-7-19)27-28(25-13-11-22-10-8-20)26-14-12-24-18(4,5)17(2,3)21/h16,19-21H,6-15H2,1-5H3", "smiles": "CC(COCCCO)OP(OCCOCCO)OCCOC(C)(C)C(C)(C)O"}, {"compound_id": 2124902, "pref_name": "PAZOPANIB HYDROCHLORIDE", "inchikey": "MQHIQUBXFFAOMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N7O2S.ClH/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16;/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25);1H", "smiles": "Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O.Cl"}, {"compound_id": 3241416, "pref_name": "TRICIRIBINE", "inchikey": "HOGVTUZUJGHKPL-HTVVRFAVSA-N", "inchi": "InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1", "smiles": "Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23"}, {"compound_id": 3212500, "pref_name": "P-(OCTADECYL)TOLUENE", "inchikey": "GZOSYOSHWZZRQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H44/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22-20-24(2)21-23-25/h20-23H,3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCc1ccc(C)cc1"}, {"compound_id": 3450884, "pref_name": "N-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYL]-N'-(4,6-DIMETHOXYPYRIMIDIN-2-YL)THIOUREA", "inchikey": "FJOZHCRJGZHKLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N5O4S/c1-8-14(15(25-29-8)10-5-4-9(19)6-11(10)20)16(26)23-18(30)24-17-21-12(27-2)7-13(22-17)28-3/h4-7H,1-3H3,(H2,21,22,23,24,26,30)", "smiles": "COc1cc(OC)nc(NC(=S)NC(=O)c2c(C)onc2c3ccc(Cl)cc3Cl)n1"}, {"compound_id": 3448074, "pref_name": "4-((2-(CYCLOHEXYLCARBAMOYL)HYDRAZONO)METHYL)-3-METHYL-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "NMPOZDCBILOIGQ-KPKJPENVSA-N", "inchi": "InChI=1S/C11H17N5O3/c1-8-10(15-19-16(8)18)7-12-14-11(17)13-9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H2,13,14,17)/b12-7+", "smiles": "Cc1c(\\C=N\\NC(=O)NC2CCCCC2)no[n+]1[O-]"}, {"compound_id": 3195578, "pref_name": "19-HETE", "inchikey": "XFUXZHQUWPFWPR-TWVHMNNTSA-N", "inchi": "InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-", "smiles": "CC(CCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O)O"}, {"compound_id": 3223604, "pref_name": "1,2,4,5-TETRABROMO-3,6-BIS(CHLOROMETHYL)BENZENE", "inchikey": "ILZQVEFCITYZFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Br4Cl2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11/h1-2H2", "smiles": "ClCc1c(Br)c(Br)c(CCl)c(Br)c1Br"}, {"compound_id": 3441251, "pref_name": "2-CHLORO-5-((2-(NITROMETHYLENE)PYRROLIDIN-1-YL)METHYL)THIAZOLE", "inchikey": "TULICEKOQLVSIP-FNORWQNLSA-N", "inchi": "InChI=1S/C9H10ClN3O2S/c10-9-11-4-8(16-9)6-12-3-1-2-7(12)5-13(14)15/h4-5H,1-3,6H2/b7-5+", "smiles": "[O-][N+](=O)\\C=C\\1/CCCN1Cc2cnc(Cl)s2"}, {"compound_id": 3253772, "pref_name": "3-(2-FUROYLTHIO)-2,5-DIMETHYLFURAN", "inchikey": "IHJDHYVSIRCWIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O3S/c1-7-6-10(8(2)14-7)15-11(12)9-4-3-5-13-9/h3-6H,1-2H3", "smiles": "Cc1oc(C)c(SC(=O)c2occc2)c1"}, {"compound_id": 2127800, "pref_name": "PF-06815345", "inchikey": "QTBYVAZRKWOIDU-FUHWJXTLSA-N", "inchi": 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"RDYMFSUJUZBWLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2", "smiles": "ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl"}, {"compound_id": 3440762, "pref_name": "(Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1-PHENYL-1,2,3,6-TETRAHYDROPYRIMIDINE", "inchikey": "CPWJALVXAJINRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN5O2/c1-3-23(12-15-9-10-18(20)21-11-15)19-17(25(26)27)13-24(14-22(19)2)16-7-5-4-6-8-16/h4-11H,3,12-14H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)c3ccccc3)[N+](=O)[O-]"}, {"compound_id": 3431795, "pref_name": "(9S,10E,12Z)-9-HYDROXY-10,12-OCTADECADIENOIC ACID", "inchikey": "NPDSHTNEKLQQIJ-UINYOVNOSA-N", "inchi": "InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1", "smiles": "CCCCC\\C=C/C=C/[C@@H](O)CCCCCCCC(=O)O"}, {"compound_id": 2125460, "pref_name": "TICARCILLIN DISODIUM", "inchikey": "ZBBCUBMBMZNEME-QBGWIPKPSA-L", "inchi": "InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1../s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]"}, {"compound_id": 3235962, "pref_name": "SOPHAMIDE", "inchikey": "FCUBTKFQDYNIIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14NO4PS2/c1-9-5-7-6(8)4-14-12(13,10-2)11-3/h4-5H2,1-3H3,(H,7,8)", "smiles": "COCNC(=O)CS[P](=S)(OC)OC"}, {"compound_id": 3448428, "pref_name": "1-(2-CHLOROBENZYL)-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "KZJZIDYFDMEOBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3/c1-10-7-14-15(8-11(10)2)20(16(18)19-14)9-12-5-3-4-6-13(12)17/h3-8H,9H2,1-2H3,(H2,18,19)", "smiles": "Cc1cc2nc(N)n(Cc3ccccc3Cl)c2cc1C"}, {"compound_id": 3195860, "pref_name": "N-[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]-2,4-DINITRO-6-(TRIFLUOROMETHYL)ANILINE", "inchikey": "FVJQBZVCJVMBIP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H6ClF6N3O4/c15-9-2-1-6(13(16,17)18)3-10(9)22-12-8(14(19,20)21)4-7(23(25)26)5-11(12)24(27)28/h1-5,22H", "smiles": "O=[N+]([O-])C=1C=C(C(NC2=CC(=CC=C2Cl)C(F)(F)F)=C(C1)C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 3208361, "pref_name": "SAPONARIOSIDE J", "inchikey": "FFFZMPXSVRTZOW-VMGAOXQOSA-N", "smiles": "C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)(C)C)C)(C)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O"}, {"compound_id": 3192912, "pref_name": "N,N'-(IMINODIETHYLENE)BIS(4-HYDROXYBUTYRAMIDE)", "inchikey": "VXSQUWDOJDCHLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25N3O4/c16-9-1-3-11(18)14-7-5-13-6-8-15-12(19)4-2-10-17/h13,16-17H,1-10H2,(H,14,18)(H,15,19)", "smiles": "OCCCC(=O)NCCNCCNC(=O)CCCO"}, {"compound_id": 3249119, "pref_name": 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"(E)-3-[5-(1,2-DIMETHYL-2-PROPENYL)-4-HYDROXY-3-METHOXYPHENYL]-1-(2,4-DIHYDROXYPHENYL)-2-PROPEN-1-ONE", "inchikey": "JHZHFQPOLQIURR-VMPITWQZSA-N", "inchi": "InChI=1S/C21H22O5/c1-12(2)13(3)17-9-14(10-20(26-4)21(17)25)5-8-18(23)16-7-6-15(22)11-19(16)24/h5-11,13,22,24-25H,1H2,2-4H3/b8-5+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc(O)cc2O)cc(C(C)C(=C)C)c1O"}, {"compound_id": 3252564, "pref_name": "METHYL BETA-GALACTOSIDE", "inchikey": "HOVAGTYPODGVJG-VOQCIKJUSA-N", "inchi": "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1", "smiles": "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3202864, "pref_name": "12-HYDROXYOCTADECYL DOCOSANOATE", "inchikey": "BPIZTXQQUVZKFT-UHFFFAOYSA-N", "inchi": "InChI=1/C40H80O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-33-37-40(42)43-38-34-30-27-24-21-22-25-28-32-36-39(41)35-31-8-6-4-2/h39,41H,3-38H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCC(O)CCCCCC)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3436542, "pref_name": "1-(4-CHLOROPHENYL)-2-(4-(METHYLSULFONYL)PHENYL)-4,5,6,7-TETRAHYDRO-1H-BENZO[D]IMIDAZOLE", "inchikey": "FATSHCYJTBOXKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN2O2S/c1-26(24,25)17-12-6-14(7-13-17)20-22-18-4-2-3-5-19(18)23(20)16-10-8-15(21)9-11-16/h6-13H,2-5H2,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc3CCCCc3n2c4ccc(Cl)cc4"}, {"compound_id": 3200464, "pref_name": "ETHYNYLENEBIS(TRIMETHYLSTANNANE)", "inchikey": "CDIFRACRLLNHOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2.6CH3.2Sn/c1-2;;;;;;;;/h;6*1H3;;", "smiles": "C[Sn](C)(C)C#C[Sn](C)(C)C"}, {"compound_id": 2123862, "pref_name": "ERTAPENEM SODIUM", "inchikey": "ZXNAQFZBWUNWJM-HRXMHBOMSA-M", "inchi": "InChI=1S/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);/q;+1/p-1/t9-,10-,13+,14+,15-,16-;/m1./s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12.[Na+]"}, {"compound_id": 3460056, "pref_name": "(4AR,4BS,6AS,7R,9AS,9BS,11AR)-7-((S)-1-HYDROXYPROPAN-2-YL)-1,4A,6A-TRIMETHYLTETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-2(3H)-ONE", "inchikey": "NNSRXNWUJQJDLG-BISFWGDJSA-N", "inchi": "InChI=1S/C22H37NO2/c1-14(13-24)16-6-7-17-15-5-8-19-22(3,12-10-20(25)23(19)4)18(15)9-11-21(16,17)2/h14-19,24H,5-13H2,1-4H3/t14?,15-,16+,17-,18-,19+,21+,22+/m0/s1", "smiles": "CC(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3230541, "pref_name": "2-[2-[2-[2-[2-[2-(2-DODECOXYETHOXY)ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHYL HYDROGEN SULFATE", "inchikey": "FZACGOAIMANYDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O11S/c1-2-3-4-5-6-7-8-9-10-11-12-30-13-14-31-15-16-32-17-18-33-19-20-34-21-22-35-23-24-36-25-26-37-38(27,28)29/h2-26H2,1H3,(H,27,28,29)", "smiles": "[Na+].CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO[S]([O-])(=O)=O"}, {"compound_id": 3247310, "pref_name": "DIPHENYL(2-METHOXYPHENYL)PHOSPHINE", "inchikey": "GBXNVYBGIFEOEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17OP/c1-20-18-14-8-9-15-19(18)21(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3", "smiles": "COc1ccccc1P(c1ccccc1)c1ccccc1"}, {"compound_id": 3219197, "pref_name": "2-HYDROXYTRIACONTYL 12-HYDROXYOCTADECANOATE", "inchikey": "YOCODWKDRYTJHK-UHFFFAOYSA-N", "inchi": "InChI=1/C48H96O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-39-43-47(50)45-52-48(51)44-40-36-33-30-29-31-34-38-42-46(49)41-37-8-6-4-2/h46-47,49-50H,3-45H2,1-2H3", "smiles": "O=C(OCC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3221723, "pref_name": "5-METHYLISATIN", "inchikey": "VAJCSPZKMVQIAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c1-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)", "smiles": "Cc1cc2c(NC(=O)C2=O)cc1"}, {"compound_id": 3213976, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(2,4-DIMETHYLPHENYL)AMINO]-", "inchikey": "CKAHGQQRLOXOEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N2O2/c1-17-9-11-23(19(3)15-17)31-25-13-14-26(32-24-12-10-18(2)16-20(24)4)28-27(25)29(33)21-7-5-6-8-22(21)30(28)34/h5-16,31-32H,1-4H3", "smiles": "Cc1ccc(Nc2ccc(Nc3ccc(C)cc3C)c3c2C(=O)c2c(cccc2)C3=O)c(C)c1"}, {"compound_id": 3218353, "pref_name": "ISOPROPYL CAPRYLATE", "inchikey": "WCGIIHOFOFCKSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3", "smiles": "CCCCCCCC(=O)OC(C)C"}, {"compound_id": 3445704, "pref_name": "2-NAPHTHOXY ACETIC ACID HYDRAZIDE", "inchikey": "QSMAUHGVXYUJKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2/c13-14-12(15)8-16-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8,13H2,(H,14,15)", "smiles": "NNC(=O)COc1ccc2ccccc2c1"}, {"compound_id": 3248087, "pref_name": "1,3,6,8-TETRACHLORODIBENZOFURAN", "inchikey": "BDXKVABZWRZKOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-7-11-8(15)2-6(14)4-10(11)17-12(7)9(16)3-5/h1-4H", "smiles": "Clc1cc(Cl)c2c(c1)oc1c(Cl)cc(Cl)cc21"}, {"compound_id": 3428704, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-8-METHOXY-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "ZGAMTNKJHPJCHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O3/c1-22(2)10-11-23-20(24)15-8-4-6-13-12-16-14(7-5-9-17(16)26-3)19(18(13)15)21(23)25/h4-9,12H,10-11H2,1-3H3", "smiles": "COc1cccc2c3C(=O)N(CCN(C)C)C(=O)c4cccc(cc12)c34"}, {"compound_id": 3217382, "pref_name": "ISOOCTANAL", "inchikey": "LCEHKIHBHIJPCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-8(2)6-4-3-5-7-9/h7-8H,3-6H2,1-2H3", "smiles": "CC(C)CCCCC=O"}, {"compound_id": 3452237, "pref_name": "(3-(4-HYDROXY-3-METHYLPHENYL)-5-(3,4,5-TRIMETHOXYPHENYL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "GMJMCXXNSYLXLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N3O5/c1-15-11-17(5-6-21(15)29)19-14-20(28(27-19)25(30)16-7-9-26-10-8-16)18-12-22(31-2)24(33-4)23(13-18)32-3/h5-14,20,27,29H,1-4H3", "smiles": "COc1cc(cc(OC)c1OC)C2C=C(NN2C(=O)c3ccncc3)c4ccc(O)c(C)c4"}, {"compound_id": 3223295, "pref_name": "SECRETIN", "inchikey": "KKNIUBFRGPFELP-UHFFFAOYSA-N", "inchi": "InChI=1S/C130H219N43O42/c1-59(2)43-78(118(206)172-99(65(13)14)126(214)215)151-94(182)53-148-104(192)75(31-34-91(132)180)156-113(201)81(46-62(7)8)163-115(203)82(47-63(9)10)161-107(195)72(28-22-38-145-128(136)137)153-110(198)76(32-35-92(133)181)157-114(202)80(45-61(5)6)159-106(194)71(27-21-37-144-127(134)135)152-102(190)66(15)150-120(208)87(55-174)168-117(205)86(52-98(188)189)165-109(197)73(29-23-39-146-129(138)139)154-112(200)79(44-60(3)4)160-108(196)74(30-24-40-147-130(140)141)155-121(209)89(57-176)169-116(204)83(48-64(11)12)162-111(199)77(33-36-96(184)185)158-122(210)90(58-177)170-125(213)101(68(17)179)173-119(207)84(49-69-25-19-18-20-26-69)166-124(212)100(67(16)178)171-95(183)54-149-105(193)85(51-97(186)187)164-123(211)88(56-175)167-103(191)70(131)50-93-142-41-42-143-93/h18-20,25-26,41-42,59-68,70-90,99-101,174-179H,21-24,27-40,43-58,131H2,1-17H3,(H2,132,180)(H2,133,181)(H,142,143)(H,148,192)(H,149,193)(H,150,208)(H,151,182)(H,152,190)(H,153,198)(H,154,200)(H,155,209)(H,156,201)(H,157,202)(H,158,210)(H,159,194)(H,160,196)(H,161,195)(H,162,199)(H,163,203)(H,164,211)(H,165,197)(H,166,212)(H,167,191)(H,168,205)(H,169,204)(H,170,213)(H,171,183)(H,172,206)(H,173,207)(H,184,185)(H,186,187)(H,188,189)(H,214,215)(H4,134,135,144)(H4,136,137,145)(H4,138,139,146)(H4,140,141,147)", "smiles": "CC(C)CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(O)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(CO)NC(=O)C(N)Cc2[nH]ccn2)C(C)O)C(C)O)C(=O)NC(C(C)C)C(O)=O"}, {"compound_id": 3262121, "pref_name": "4,5,6-TRIETHOXY-7-NITROPHTHALIDE", "inchikey": "FTLVJOVZLDLKLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO7/c1-4-19-11-8-7-22-14(16)9(8)10(15(17)18)12(20-5-2)13(11)21-6-3/h4-7H2,1-3H3", "smiles": "CCOc1c(OCC)c(OCC)c(c2c1COC2=O)[N+](=O)[O-]"}, {"compound_id": 3242597, "pref_name": "C13 ALCOHOL, 3 EO, 5 PO", "inchikey": "DXGCVEAJNALUIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O9/c1-7-8-9-10-11-12-13-14-15-16-17-19-38-25-30(2)40-27-32(4)42-29-34(6)43-28-33(5)41-26-31(3)39-24-23-37-22-21-36-20-18-35/h30-35H,7-29H2,1-6H3", "smiles": "CCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 3259286, "pref_name": "EPITESTOSTERONE O-GLUCURONIDE", "inchikey": "NIKZPECGCSUSBV-AUCSGLRSSA-N", "inchi": "InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17+,18-,19-,20+,21-,23?,24-,25-/m0/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H]([C@@]3(C)CC[C@H]21)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3234732, "pref_name": "PERFLUOROMETHOXYPROPIONYL FLUORIDE", "inchikey": "ZAKJNULOUJTZMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F8O2/c5-1(13)2(6,7)3(8,9)14-4(10,11)12", "smiles": "FC(=O)C(F)(F)C(F)(F)OC(F)(F)F"}, {"compound_id": 3228907, "pref_name": "ALPHA-PINENE-OXIDE", "inchikey": "NQFUSWIGRKFAHK-KEMUHUQJSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8?,10?/m0/s1", "smiles": "CC1(C)[C@@H]2CC3OC3(C)[C@H]1C2"}, {"compound_id": 2319888, "pref_name": "BAMETHAN SULFATE", "inchikey": "PARMADWNFXEEFC-UHFFFAOYSA-N", "inchi": "InChI=1S/2C12H19NO2.H2O4S/c2*1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10;1-5(2,3)4/h2*4-7,12-15H,2-3,8-9H2,1H3;(H2,1,2,3,4)", "smiles": "CCCCNCC(O)c1ccc(O)cc1.CCCCNCC(O)c1ccc(O)cc1.O=S(=O)(O)O"}, {"compound_id": 3209177, "pref_name": "2,2-BIS[[(2-METHYL-1-OXOPENTADECYL)OXY]METHYL]PROPANE-1,3-DIYL BIS(2-METHYLPENTADECANOATE)", "inchikey": "VEVZORQNYSBQJN-UHFFFAOYSA-N", "inchi": "InChI=1/C69H132O8/c1-9-13-17-21-25-29-33-37-41-45-49-53-61(5)65(70)74-57-69(58-75-66(71)62(6)54-50-46-42-38-34-30-26-22-18-14-10-2,59-76-67(72)63(7)55-51-47-43-39-35-31-27-23-19-15-11-3)60-77-68(73)64(8)56-52-48-44-40-36-32-28-24-20-16-12-4/h61-64H,9-60H2,1-8H3", "smiles": "O=C(OCC(COC(=O)C(C)CCCCCCCCCCCCC)(COC(=O)C(C)CCCCCCCCCCCCC)COC(=O)C(C)CCCCCCCCCCCCC)C(C)CCCCCCCCCCCCC"}, {"compound_id": 3196851, "pref_name": "ETHYL HYDROGEN 5-NITROISOPHTHALATE", "inchikey": "HOYHBDFTELAGGG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO6/c1-2-17-10(14)7-3-6(9(12)13)4-8(5-7)11(15)16/h3-5H,2H2,1H3,(H,12,13)", "smiles": "O=C(O)C=1C=C(C=C(C1)[N+](=O)[O-])C(=O)OCC"}, {"compound_id": 3245440, "pref_name": "5-(2-ETHOXYPHENYL)-1-METHYL-3-PROPYL-1,4-DIHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE", "inchikey": "MXQUEDUMKWBYHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O2/c1-4-8-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-6-7-10-13(11)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,22)", "smiles": "CCCc1nn(c2c1nc([nH]c2=O)c1ccccc1OCC)C"}, {"compound_id": 3224988, "pref_name": "BENZAMIDE", "inchikey": "KXDAEFPNCMNJSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)", "smiles": "NC(=O)c1ccccc1"}, {"compound_id": 3257095, "pref_name": "4-METHYL-2-UNDECYL-2-OXAZOLINE-4-METHANOL", "inchikey": "JMQRHKPPXPCTGP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15-17-16(2,13-18)14-19-15/h18H,3-14H2,1-2H3", "smiles": "OCC1(N=C(OC1)CCCCCCCCCCC)C"}, {"compound_id": 3212999, "pref_name": "(3,3,3-TRICHLORO-1-PROPENYL)BENZENE", "inchikey": "NUDSHVLUIKPZLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Cl3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+", "smiles": "ClC(Cl)(Cl)/C=C/c1ccccc1"}, {"compound_id": 3450326, "pref_name": "N-(BIPHENYL-2-YL)-3-METHYLTHIOPHENE-2-CARBOXAMIDE", "inchikey": "ZBICTTHGSCTLCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NOS/c1-13-11-12-21-17(13)18(20)19-16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-12H,1H3,(H,19,20)", "smiles": "Cc1ccsc1C(=O)Nc2ccccc2c3ccccc3"}, {"compound_id": 3249353, "pref_name": "PROPANE-1,2-DIYL DIBUTYRATE", "inchikey": "RWNOITVZTGQIRG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O4/c1-4-6-10(12)14-8-9(3)15-11(13)7-5-2/h9H,4-8H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CCC)C)CCC"}, {"compound_id": 3459316, "pref_name": "CYCLOPROPYL(4-(3-(PIPERIDIN-1-YL)PROPOXY)PHENYL)METHANONE", "inchikey": "GEURKKDLGWDNKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO2/c20-18(15-5-6-15)16-7-9-17(10-8-16)21-14-4-13-19-11-2-1-3-12-19/h7-10,15H,1-6,11-14H2", "smiles": "O=C(C1CC1)c2ccc(OCCCN3CCCCC3)cc2"}, {"compound_id": 3195012, "pref_name": "4,4-DIFLUORO-N-[(1S)-3-HYDROXY-1-PHENYLPROPYL]CYCLOHEXANECARBOXAMIDE", "inchikey": "OOIJZFMUKIGIRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21F2NO2/c17-16(18)9-6-13(7-10-16)15(21)19-14(8-11-20)12-4-2-1-3-5-12/h1-5,13-14,20H,6-11H2,(H,19,21)", "smiles": "OCCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1"}, {"compound_id": 3218302, "pref_name": "2-PENTYLPYRIDINE", "inchikey": "HSDXVAOHEOSTFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h5-6,8-9H,2-4,7H2,1H3", "smiles": "CCCCCc1ccccn1"}, {"compound_id": 3442990, "pref_name": "7-(4-ETHYLPIPERAZIN-1-YL)-1-ISOPROPYL-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "HKRIJDLSYNVNIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O3/c1-4-20-7-9-21(10-8-20)14-5-6-15-17(11-14)22(13(2)3)12-16(18(15)23)19(24)25/h5-6,11-13H,4,7-10H2,1-3H3,(H,24,25)", "smiles": "CCN1CCN(CC1)c2ccc3C(=O)C(=CN(C(C)C)c3c2)C(=O)O"}, {"compound_id": 3218790, "pref_name": "2,2-DIMETHYLPROPYL ISOCYANATE", "inchikey": "USXSCBCCYNVIPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO/c1-6(2,3)4-7-5-8/h4H2,1-3H3", "smiles": "CC(C)(C)CN=C=O"}, {"compound_id": 3197817, "pref_name": "DIMETHYLCYCLOHEXANOL", "inchikey": "RAZWADXTNBRANC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-7-5-3-4-6-8(7,2)9/h7,9H,3-6H2,1-2H3", "smiles": "OC1(C)CCCCC1C"}, {"compound_id": 3198357, "pref_name": "BENZYLDIMETHYL[2-(2-METHYLOCTYLPHENOXY)ETHYL]AMMONIUM CHLORIDE", "inchikey": "VPSRFEHOCLNAJZ-UHFFFAOYSA-M", "inchi": "InChI=1/C26H40NO.ClH/c1-5-6-7-8-10-15-23(2)25-18-13-14-19-26(25)28-21-20-27(3,4)22-24-16-11-9-12-17-24;/h9,11-14,16-19,23H,5-8,10,15,20-22H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O(C=1C=CC=CC1C(C)CCCCCCC)CC[N+](C)(C)CC=2C=CC=CC2"}, {"compound_id": 3248115, "pref_name": "N,N'-ACRIDINE-3,6-DIYLDI(ACETAMIDE)", "inchikey": "IPBVFYCAVIISQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O2/c1-10(21)18-14-5-3-12-7-13-4-6-15(19-11(2)22)9-17(13)20-16(12)8-14/h3-9H,1-2H3,(H,18,21)(H,19,22)", "smiles": "CC(=O)Nc1cc2nc3cc(NC(=O)C)ccc3cc2cc1"}, {"compound_id": 3255661, "pref_name": "4-((4-((4-HYDROXYPHENYL)AMINO)PHENYL)AMINO)BENZENESULPHONIC ACID", "inchikey": "SLPOAOGIPUBKLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O4S/c21-17-9-5-15(6-10-17)19-13-1-3-14(4-2-13)20-16-7-11-18(12-8-16)25(22,23)24/h1-12,19-21H,(H,22,23,24)", "smiles": "Oc1ccc(Nc2ccc(Nc3ccc(cc3)S(=O)(=O)O)cc2)cc1"}, {"compound_id": 3456000, "pref_name": "4-NITROPHENYL DIETHYLCARBAMATE", "inchikey": "UTZKBUVTKANYLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O4/c1-3-12(4-2)11(14)17-10-7-5-9(6-8-10)13(15)16/h5-8H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3197939, "pref_name": "PUMAFENTRINE", "inchikey": "CVDXFPBVOIERBH-JWQCQUIFSA-N", "inchi": "InChI=1S/C29H39N3O3/c1-8-35-27-15-22-23(16-26(27)34-7)28(30-25-13-14-31(6)17-24(22)25)20-9-11-21(12-10-20)29(33)32(18(2)3)19(4)5/h9-12,15-16,18-19,24-25H,8,13-14,17H2,1-7H3/t24-,25-/m1/s1", "smiles": "CCOc1cc2[C@H]3CN(C)CC[C@H]3N=C(c4ccc(cc4)C(=O)N(C(C)C)C(C)C)c2cc1OC"}, {"compound_id": 3194731, "pref_name": "2-(4-METHOXYPHENYL)-2-PYRROLIDIN-1-YLACETONITRILE", "inchikey": "CSZHKEHWBYJMGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2O/c1-16-12-6-4-11(5-7-12)13(10-14)15-8-2-3-9-15/h4-7,13H,2-3,8-9H2,1H3", "smiles": "N#CC(C1=CC=C(OC)C=C1)N2CCCC2"}, {"compound_id": 3228259, "pref_name": "METHYL 3-AMINO-4-METHOXYBENZOATE", "inchikey": "QVDWKLDUBSJEOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,10H2,1-2H3", "smiles": "COC(=O)c1ccc(OC)c(N)c1"}, {"compound_id": 3455097, "pref_name": "N-(4-TERT-BUTYLBENZYL)-2-METHYL-4,5,6,7-TETRAHYDRO-2H-INDAZOLE-3-CARBOXAMIDE", "inchikey": "YUDJGIWZDPPSSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O/c1-20(2,3)15-11-9-14(10-12-15)13-21-19(24)18-16-7-5-6-8-17(16)22-23(18)4/h9-12H,5-8,13H2,1-4H3,(H,21,24)", "smiles": "Cn1nc2CCCCc2c1C(=O)NCc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3438901, "pref_name": "3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-2-(4-NITROPHENYL)-5-(4-PYRIDIN-2-YL-PIPERAZIN-1-YLMETHYL)-THIAZOLIDIN-4-ONE", "inchikey": "QAQWJCIKYXYNNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H38N10O6S/c1-25-22-35(51)56-32-23-30(15-16-31(25)32)55-40-44-38(43-39(45-40)46(2)3)42-27-9-13-28(14-10-27)49-36(52)33(57-37(49)26-7-11-29(12-8-26)50(53)54)24-47-18-20-48(21-19-47)34-6-4-5-17-41-34/h4-17,22-23,33,37H,18-21,24H2,1-3H3,(H,42,43,44,45)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SC(CN4CCN(CC4)c5ccccn5)C3=O)c6ccc(cc6)[N+](=O)[O-])nc(Oc7ccc8C(=CC(=O)Oc8c7)C)n1"}, {"compound_id": 3447885, "pref_name": "14,15-DIHYDRO-3-EPICARYOPTIN", "inchikey": "BUBXHOXEGBNWPX-QDJULPHKSA-N", "inchi": "InChI=1S/C26H38O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h14,18-23H,6-13H2,1-5H3/t14-,18+,19-,20+,21+,22+,23+,24+,25+,26-/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CC[C@H](OC(=O)C)[C@]23CO3)[C@@]1(C)[C@@H]4C[C@@H]5CCO[C@H]5O4"}, {"compound_id": 3451667, "pref_name": "(Z)-3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-(2,5-DIMETHOXYBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "VGGWQSPXOBJJBT-YVLHZVERSA-N", "inchi": "InChI=1S/C20H17N3O3S2/c1-25-13-7-8-16(26-2)12(9-13)10-17-19(24)23(20(27)28-17)11-18-21-14-5-3-4-6-15(14)22-18/h3-10H,11H2,1-2H3,(H,21,22)/b17-10-", "smiles": "COc1ccc(OC)c(\\C=C\\2/SC(=S)N(Cc3nc4ccccc4[nH]3)C2=O)c1"}, {"compound_id": 3219287, "pref_name": "1-METHOXY-4-(1-METHOXY-1-METHYLETHYL)-1-METHYLCYCLOHEXANE", "inchikey": "GGRDCTPZRBUOJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-11(2,13-4)10-6-8-12(3,14-5)9-7-10/h10H,6-9H2,1-5H3/t10-,12-", "smiles": "COC(C)(C)C1CCC(C)(CC1)OC"}, {"compound_id": 3459246, "pref_name": "4-(2-BENZYLIDENEHYDRAZINYL)-5-PHENYL-7-P-TOLYL-7,7A-DIHYDRO-4AH-PYRROLO[2,3-D]PYRIMIDINE", "inchikey": "IGGCBZRPNJLIAD-MUFRIFMGSA-N", "inchi": "InChI=1S/C26H23N5/c1-19-12-14-22(15-13-19)31-17-23(21-10-6-3-7-11-21)24-25(27-18-28-26(24)31)30-29-16-20-8-4-2-5-9-20/h2-18,24,26H,1H3,(H,27,28,30)/b29-16+", "smiles": "Cc1ccc(cc1)N2C=C(C3C2N=CN=C3N\\N=C\\c4ccccc4)c5ccccc5"}, {"compound_id": 3437424, "pref_name": "3-PROPYL-6-(3-(4-METHOXYPHENYL)-1H-PYRAZOL-4-YL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "XHBSLIWZXNTKNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N6OS/c1-3-4-13-18-20-16-22(13)21-15(24-16)12-9-17-19-14(12)10-5-7-11(23-2)8-6-10/h5-9H,3-4H2,1-2H3,(H,17,19)", "smiles": "CCCc1nnc2sc(nn12)c3c[nH]nc3c4ccc(OC)cc4"}, {"compound_id": 3252462, "pref_name": "2-HYDROXY-4,6-BISSULFANILINO-1,3,5-TRIAZIN", "inchikey": "MIHUOTVWJJTAAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N5O7S2/c21-15-19-13(16-9-1-5-11(6-2-9)28(22,23)24)18-14(20-15)17-10-3-7-12(8-4-10)29(25,26)27/h1-8H,(H,22,23,24)(H,25,26,27)(H3,16,17,18,19,20,21)", "smiles": "Oc1nc(Nc2ccc(cc2)S(O)(=O)=O)nc(Nc2ccc(cc2)S(O)(=O)=O)n1"}, {"compound_id": 3236879, "pref_name": "1H-IMIDAZOLE, 4,5-DIHYDRO-2,4,5-TRIPHENYL-, (4R,5R)-", "inchikey": "UCCFUHZMGXEALP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18/h1-15,19-20H,(H,22,23)", "smiles": "C1=CC=C(C=C1)C2C(N=C(N2)C3=CC=CC=C3)C4=CC=CC=C4"}, {"compound_id": 3201194, "pref_name": "1,2-DICHLOROBUTANE", "inchikey": "PQBOTZNYFQWRHU-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3/t4-/m1/s1", "smiles": "CCC(Cl)CCl"}, {"compound_id": 3207935, "pref_name": "BENZOXAZOLE, 2-[4-[2-[4-(2-BENZOXAZOLYL)PHENYL]ETHENYL]PHENYL]-5-METHYL-", "inchikey": "SOTPOQQKAUOHRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H20N2O2/c1-19-6-17-27-25(18-19)31-29(33-27)23-15-11-21(12-16-23)8-7-20-9-13-22(14-10-20)28-30-24-4-2-3-5-26(24)32-28/h2-18H,1H3", "smiles": "Cc1ccc2oc(nc2c1)-c1ccc(C=Cc2ccc(cc2)-c2nc3ccccc3o2)cc1"}, {"compound_id": 3200043, "pref_name": "BENZENAMINE, N,N-DIETHYL-4-(1H-1,2,4-TRIAZOL-3-YLAZO)-", "inchikey": "KTKFBJWQVDOLMK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N6/c1-3-18(4-2)11-7-5-10(6-8-11)15-17-12-13-9-14-16-12/h5-9H,3-4H2,1-2H3,(H,13,14,16)", "smiles": "CCN(CC)c1ccc(cc1)N=Nc2ncnn2"}, {"compound_id": 3221727, "pref_name": "PROPANAMIDE, 2-METHYL-", "inchikey": "WFKAJVHLWXSISD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)", "smiles": "CC(C)C(=O)N"}, {"compound_id": 2320354, "pref_name": "ELESCLOMOL", "inchikey": "BKJIXTWSNXCKJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)", "smiles": "CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1"}, {"compound_id": 3223593, "pref_name": "SUTHERLANDIN", "inchikey": "FOSRVZARVZHBSO-JVNCHOTKSA-N", "smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC/C(=CC#N)/CO)O)O)O)O"}, {"compound_id": 3453566, "pref_name": "4-AMINO-N-(4-TERT-BUTYLBENZYL)-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "VOLDJSMDOSJYEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N4O/c1-11-14(18)15(21(5)20-11)16(22)19-10-12-6-8-13(9-7-12)17(2,3)4/h6-9H,10,18H2,1-5H3,(H,19,22)", "smiles": "Cc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1N"}, {"compound_id": 3432613, "pref_name": "FLUMICIORAC-PENTYL", "inchikey": "IRECWLYBCAZIJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3", "smiles": "CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl"}, {"compound_id": 3439991, "pref_name": "N,N-DIMETHYL-4[1-PHENYL-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1HPYRAZOL-5-YL]BENZENAMINE", "inchikey": "PPIRJARGIKDFBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4/c1-25(2)18-13-11-17(12-14-18)22-16-21(20-10-6-7-15-23-20)24-26(22)19-8-4-3-5-9-19/h3-15,22H,16H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2c3ccccc3)c4ccccn4"}, {"compound_id": 3227318, "pref_name": "1-(METHYLSULPHONYL)ACETONE", "inchikey": "NWEYGXQKFVGUFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3", "smiles": "CC(=O)CS(=O)(=O)C"}, {"compound_id": 3457869, "pref_name": "(2S)-2-AMINO-N-(5-((E)-3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDO)-2-HYDROXYPHENYL)-3-METHYLPENTANAMIDE HYDROCHLORIDE", "inchikey": "YMVWZCNJZKIPST-QQKBBJKVSA-N", "inchi": "InChI=1S/C21H25N3O5.ClH/c1-3-12(2)20(22)21(29)24-15-11-14(6-8-16(15)25)23-19(28)9-5-13-4-7-17(26)18(27)10-13;/h4-12,20,25-27H,3,22H2,1-2H3,(H,23,28)(H,24,29);1H/b9-5+;/t12-,20-;/m0./s1", "smiles": "Cl.CC[C@H](C)[C@H](N)C(=O)Nc1cc(NC(=O)\\C=C\\c2ccc(O)c(O)c2)ccc1O"}, {"compound_id": 3452801, "pref_name": "(E)-2-(4'-(METHYLSULFONYL)BIPHENYL-4-YL)-3-(4-(METHYLSULFONYL)PHENYL)ACRYLIC ACID", "inchikey": "ZEPSKEOLPCAHFB-PXLXIMEGSA-N", "inchi": "InChI=1S/C23H20O6S2/c1-30(26,27)20-11-3-16(4-12-20)15-22(23(24)25)19-7-5-17(6-8-19)18-9-13-21(14-10-18)31(2,28)29/h3-15H,1-2H3,(H,24,25)/b22-15+", "smiles": "CS(=O)(=O)c1ccc(\\C=C(\\C(=O)O)/c2ccc(cc2)c3ccc(cc3)S(=O)(=O)C)cc1"}, {"compound_id": 3212175, "pref_name": "1-(2-ISOPROPOXY-1-METHYLETHOXY)PROPAN-2-OL", "inchikey": "FWYJECFVUAJCPF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O3/c1-7(2)11-6-9(4)12-5-8(3)10/h7-10H,5-6H2,1-4H3", "smiles": "OC(C)COC(C)COC(C)C"}, {"compound_id": 2128219, "pref_name": "SJG-136", "inchikey": "RWZVMMQNDHPRQD-SFTDATJTSA-N", "inchi": "InChI=1S/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3/t20-,21-/m0/s1", "smiles": "C=C1C[C@H]2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1"}, {"compound_id": 3261401, "pref_name": "2-(4,7-DIMETHYL-1,2,3,4,4A,5,6,8A-OCTAHYDRONAPHTHALEN-1-YL)PROP-2-ENOIC ACID", "inchikey": "PLQMEXSCSAIXGB-GOHLOCJQSA-N", "inchi": "InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12?,13?,14?/m1/s1", "smiles": "C[C@@H]1CCC(C2C=C(C)CCC12)C(=C)C(O)=O"}, {"compound_id": 3251211, "pref_name": "DICHLORODODECYLMETHYLSILANE", "inchikey": "ZAADUWCLWTWDSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28Cl2Si/c1-3-4-5-6-7-8-9-10-11-12-13-16(2,14)15/h3-13H2,1-2H3", "smiles": "Cl[Si](Cl)(C)CCCCCCCCCCCC"}, {"compound_id": 3225330, "pref_name": "BENZENE, 1,1'-SULFONYLBIS[3-NITRO-", "inchikey": "AKAXCFAQCKRJOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O6S/c15-13(16)9-3-1-5-11(7-9)21(19,20)12-6-2-4-10(8-12)14(17)18/h1-8H", "smiles": "[O-][N+](=O)c1cc(ccc1)S(=O)(=O)c1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3457779, "pref_name": "N-(3-CHLORO-PHENYL)-4-(1H-INDOL-3-YLAZO)-BENZAMIDE", "inchikey": "DYVADOQPDCFCNO-QPLCGJKRSA-N", "inchi": "InChI=1S/C21H15ClN4O/c22-15-4-3-5-17(12-15)24-21(27)14-8-10-16(11-9-14)25-26-20-13-23-19-7-2-1-6-18(19)20/h1-13,23H,(H,24,27)/b26-25-", "smiles": "Clc1cccc(NC(=O)c2ccc(cc2)N=Nc3c[nH]c4ccccc34)c1"}, {"compound_id": 3430459, "pref_name": "GAERTNERIC ACID", "inchikey": "FTQHRAAKMDKGHW-DWTWZDHPSA-N", "inchi": "InChI=1S/C25H26O13/c26-8-15-18(29)19(30)20(31)24(36-15)37-23-16-12(14(9-35-23)21(32)33)5-6-25(16)7-13(22(34)38-25)17(28)10-1-3-11(27)4-2-10/h1-7,9,12,15-20,23-24,26-31H,8H2,(H,32,33)/t12-,15-,16-,17?,18-,19+,20-,23-,24+,25-/m1/s1", "smiles": "OC[C@H]1O[C@@H](O[C@H]2OC=C([C@H]3C=C[C@]4(OC(=O)C(=C4)C(O)c5ccc(O)cc5)[C@@H]23)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 2319418, "pref_name": "RIMITEROL", "inchikey": "IYMMESGOJVNCKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2", "smiles": "Oc1ccc(C(O)C2CCCCN2)cc1O"}, {"compound_id": 3200517, "pref_name": "3\u00df,11A,17-TRIHYDROXY-16A-METHYL-5A-PREGNAN-20-ONE", "inchikey": "OACVNSOUPWYEBL-JZOCASSUSA-N", "inchi": "InChI=1/C22H36O4/c1-12-9-17-16-6-5-14-10-15(24)7-8-20(14,3)19(16)18(25)11-21(17,4)22(12,26)13(2)23/h12,14-19,24-26H,5-11H2,1-4H3", "smiles": "O=C(C)C1(O)C(C)CC2C3CCC4CC(O)CCC4(C)C3C(O)CC21C"}, {"compound_id": 3211621, "pref_name": "DODECANE, 1,1'-THIOBIS-", "inchikey": "UPYPTOCXMIWHSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50S/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCCCCSCCCCCCCCCCCC"}, {"compound_id": 3206397, "pref_name": "7-HYDROXY-ONDANSETRON", "inchikey": "DTJUCZWBHDEFRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2/c1-11-19-7-8-21(11)10-12-3-6-15-17(18(12)23)14-5-4-13(22)9-16(14)20(15)2/h4-5,7-9,12,22H,3,6,10H2,1-2H3", "smiles": "Cc1nccn1CC1CCc2c(c3ccc(cc3n2C)O)C1=O"}, {"compound_id": 3243470, "pref_name": "9,10-DIFLUORO-3-METHYL-7-OXO-2,3-DIHYDRO-7H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-CARBOXYLATE", "inchikey": "NVKWWNNJFKZNJO-YFKPBYRVSA-M", "inchi": "InChI=1S/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19)/p-1/t5-/m0/s1", "smiles": "C[C@H]1COc2c(F)c(F)cc3c2n1cc(C([O-])=O)c3=O"}, {"compound_id": 3433460, "pref_name": "(-)-KOLAVENIC ACID", "inchikey": "CJKAHSCDKVWBCT-YKUPVVTHSA-N", "inchi": "InChI=1S/C21H32O2/c1-14(13-19(22)23)7-9-20(5)16(3)8-10-21(6)17(4)11-15(2)12-18(20)21/h11,13,16,18H,2,7-10,12H2,1,3-6H3,(H,22,23)/b14-13+/t16-,18-,20+,21+/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)[C@H](CC(=C)C=C2C)[C@@]1(C)CC\\C(=C\\C(=O)O)\\C"}, {"compound_id": 3204616, "pref_name": "FR 120480", "inchikey": "WKJDXKWFGJWGAS-XMMPIXPASA-N", "inchi": "InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m1/s1", "smiles": "Fc1ccccc1C2=N[C@H](NC(=O)c3[nH]c4ccccc4c3)C(=O)N5CCc6cccc2c56"}, {"compound_id": 3252855, "pref_name": "5-METHYL-2-NITROBENZOYL CHLORIDE", "inchikey": "WAYVZRALCRKXTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO3/c1-5-2-3-7(10(12)13)6(4-5)8(9)11/h2-4H,1H3", "smiles": "Cc1cc(C(=O)Cl)c(cc1)[N+](=O)[O-]"}, {"compound_id": 3257679, "pref_name": "3,6,9,12,15,18,21-HEPTAOXATETRACOSAN-1-OL", "inchikey": "KZOBAZOHRYMZQD-UHFFFAOYSA-N", "smiles": "CCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3260192, "pref_name": "1-(2-CARBOXYLETHYL)-4,5-DIHYDRO-3-(2-HYDROXYETHYL)-2-ISOHEPTADECYL-1H-IMIDAZOLIUM INNER SALT", "inchikey": "YKMVRPDTLUUGNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48N2O3/c1-23(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-26(18-17-25(29)30)19-20-27(24)21-22-28/h23,28H,3-22H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCCCCCC1=[N+](CCO)CCN1CCC([O-])=O"}, {"compound_id": 3219256, "pref_name": "ANISATIN", "inchikey": "GEVWHIDSUOMVRI-QWNPAUMXSA-N", "inchi": "InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1", "smiles": "C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3"}, {"compound_id": 3438855, "pref_name": "N-(6-CYANO-7-(4-NITROPHENYL)-2-(4-SULFAMOYLPHENYLAMINO)-7H-PYRANO[2,3-D]THIAZOL-5-YL)-3-OXOBUTANAMIDE", "inchikey": "ZWJUNYZPTZKSKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N6O7S2/c1-12(30)10-18(31)27-21-17(11-24)19(13-2-6-15(7-3-13)29(32)33)20-22(36-21)28-23(37-20)26-14-4-8-16(9-5-14)38(25,34)35/h2-9,19H,10H2,1H3,(H,26,28)(H,27,31)(H2,25,34,35)", "smiles": "CC(=O)CC(=O)NC1=C(C#N)C(c2ccc(cc2)[N+](=O)[O-])c3sc(Nc4ccc(cc4)S(=O)(=O)N)nc3O1"}, {"compound_id": 3199851, "pref_name": "BETA-MERCAPTOLACTATE CYSTEINE DISULFIDE", "inchikey": "MAFDYIDMXCXBRB-WUCPZUCCSA-N", "inchi": "InChI=1S/C6H11NO5S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,4?/m0/s1", "smiles": "N[C@@H](CSSCC(O)C(O)=O)C(O)=O"}, {"compound_id": 3455174, "pref_name": "(6-BUTYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-ISOPROPYL-AMINE", "inchikey": "UTHXJAIWOBGKIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22NO2PS/c1-4-5-6-12-7-8-14-13(9-12)10-16-18(19,17-14)15-11(2)3/h7-9,11H,4-6,10H2,1-3H3,(H,15,19)", "smiles": "CCCCc1ccc2OP(=S)(NC(C)C)OCc2c1"}, {"compound_id": 3205492, "pref_name": "10H-PHENOTHIAZINE, 3,7-DIOCTYL-", "inchikey": "STGFANHLXUILNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H41NS/c1-3-5-7-9-11-13-15-23-17-19-25-27(21-23)30-28-22-24(18-20-26(28)29-25)16-14-12-10-8-6-4-2/h17-22,29H,3-16H2,1-2H3", "smiles": "CCCCCCCCc1cc2c(Nc3c(S2)cc(CCCCCCCC)cc3)cc1"}, {"compound_id": 3437802, "pref_name": "ISO-PROPYL,PHENPROPYL-1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "NHBDEPGSXNNZHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H36N4O4S/c1-20(2)39-30(37)27-22(4)33-21(3)26(29(36)38-18-12-15-23-13-8-6-9-14-23)28(27)25-19-32-31(40-5)35(25)34-24-16-10-7-11-17-24/h6-11,13-14,16-17,19-20,28,33-34H,12,15,18H2,1-5H3", "smiles": "CSc1ncc(C2C(=C(C)NC(=C2C(=O)OC(C)C)C)C(=O)OCCCc3ccccc3)n1Nc4ccccc4"}, {"compound_id": 3441317, "pref_name": "N-(2,5-DICHLOROPHENYLCARBAMOYL)-2-OXOCYCLOHEPTANE-1-SULFONAMIDE", "inchikey": "BNLIINRMMIGSCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16Cl2N2O4S/c15-9-6-7-10(16)11(8-9)17-14(20)18-23(21,22)13-5-3-1-2-4-12(13)19/h6-8,13H,1-5H2,(H2,17,18,20)", "smiles": "Clc1ccc(Cl)c(NC(=O)NS(=O)(=O)C2CCCCCC2=O)c1"}, {"compound_id": 3254875, "pref_name": "TRIS(TRIMETHYLSILYL) PHOSPHATE", "inchikey": "QJMMCGKXBZVAEI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H27O4PSi3/c1-15(2,3)11-14(10,12-16(4,5)6)13-17(7,8)9/h1-9H3", "smiles": "O=P(O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C"}, {"compound_id": 3454456, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-3-ETHYLPENTANAMIDE", "inchikey": "FJEJMPFRHFTBPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN2O/c1-4-12(5-2)15(10-18)16(20)19-11(3)13-6-8-14(17)9-7-13/h6-9,11-12,15H,4-5H2,1-3H3,(H,19,20)", "smiles": "CCC(CC)C(C#N)C(=O)NC(C)c1ccc(Cl)cc1"}, {"compound_id": 3206202, "pref_name": "D-CAMPHORIC ACID", "inchikey": "LSPHULWDVZXLIL-LDWIPMOCSA-N", "inchi": "InChI=1/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)", "smiles": "O=C(O)C1CCC(C(=O)O)(C)C1(C)C"}, {"compound_id": 3245401, "pref_name": "4-HYDROXY-3,5-DINITROBENZOIC ACID", "inchikey": "GBSWIDSKAJFWMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)", "smiles": "OC(=O)c1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3236371, "pref_name": "TRISODIUM 1-AMINO-4-[[4-[[4-[[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]PHENYL]AMINO]-1,4-DIOXOBUT-2-ENYL]AMINO]-3-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "TZOKVLUYKXRULK-UHFFFAOYSA-K", "inchi": "InChI=1/C44H30N6O15S3.3Na/c45-39-31(67(60,61)62)18-28(35-37(39)43(55)25-7-3-1-5-23(25)41(35)53)47-20-9-11-21(12-10-20)49-33(51)15-16-34(52)50-27-14-13-22(17-30(27)66(57,58)59)48-29-19-32(68(63,64)65)40(46)38-36(29)42(54)24-6-2-4-8-26(24)44(38)56;;;/h1-19,47-48H,45-46H2,(H,49,51)(H,50,52)(H,57,58,59)(H,60,61,62)(H,63,64,65);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(C=CC(=O)NC1=CC=C(C=C1S(=O)(=O)[O-])NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])NC5=CC=C(C=C5)NC=6C=C(C(N)=C7C(=O)C=8C=CC=CC8C(=O)C67)S(=O)(=O)[O-]"}, {"compound_id": 3220240, "pref_name": "ETHYL ISOPENTYL SUCCINATE", "inchikey": "GCXHTVAWZRIFAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-4-14-10(12)5-6-11(13)15-8-7-9(2)3/h9H,4-8H2,1-3H3", "smiles": "CCOC(=O)CCC(=O)OCCC(C)C"}, {"compound_id": 3207172, "pref_name": "N(6)-CARBOXYMETHYLLYSINE", "inchikey": "NUXSIDPKKIEIMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)", "smiles": "NC(CCCCNCC(O)=O)C(O)=O"}, {"compound_id": 3240628, "pref_name": "3-SIALYL LEWIS", "inchikey": "INZOTETZQBPBCE-NYLDSJSYSA-N", "inchi": "InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)54-25(15(42)7-36)24(12(5-34)32-10(2)38)53-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](NC(C)=O)C=O)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3213472, "pref_name": "DISODIUM 4-OCTADECYL 2-SULPHONATOSUCCINATE", "inchikey": "GIBLJHXLTNHSEO-UHFFFAOYSA-L", "inchi": "InChI=1/C22H42O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-21(23)19-20(22(24)25)30(26,27)28;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(OCCCCCCCCCCCCCCCCCC)CC(C(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3197370, "pref_name": "(6-METHOXY-1H-INDOL-3-YL)-(3,4,5-TRIMETHOXYPHENYL)METHANONE", "inchikey": "UZJVBXKFBQNDTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO5/c1-22-12-5-6-13-14(10-20-15(13)9-12)18(21)11-7-16(23-2)19(25-4)17(8-11)24-3/h5-10,20H,1-4H3", "smiles": "COc1ccc2c(c[nH]c2c1)C(=O)c1cc(c(c(c1)OC)OC)OC"}, {"compound_id": 3431166, "pref_name": "HERMITAMIDE A", "inchikey": "VPNLGLXHRKAYHD-UBQCRTFRSA-N", "inchi": "InChI=1S/C23H37NO2/c1-3-4-5-6-11-16-22(26-2)17-12-8-13-18-23(25)24-20-19-21-14-9-7-10-15-21/h7-10,12,14-15,22H,3-6,11,13,16-20H2,1-2H3,(H,24,25)/b12-8+/t22-/m0/s1", "smiles": "CCCCCCC[C@@H](C\\C=C\\CCC(=O)NCCc1ccccc1)OC"}, {"compound_id": 3245828, "pref_name": "ETHYL ORANGE", "inchikey": "OORQUAGUOJMPCS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H19N3O3S/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)23(20,21)22/h5-12H,3-4H2,1-2H3,(H,20,21,22)", "smiles": "O=S(=O)(O)C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CC)C=C1"}, {"compound_id": 3225512, "pref_name": "3,5,6-TRIHYDROXY-4,6-BIS(3-METHYLBUT-2-EN-1-YL)-2-(2-METHYLPROPANOYL)CYCLOHEXA-2,4-DIEN-1-ONE", "inchikey": "DRSITEVYZGOOQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3", "smiles": "CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O"}, {"compound_id": 3444852, "pref_name": "4-(4-(HEXYLOXY)PHENYL)-3-(3-FLUOROPHENYL)-4H-1,2,4-TRIAZOLE", "inchikey": "NEBBGSFFNVVNGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22FN3O/c1-2-3-4-5-13-25-19-11-9-18(10-12-19)24-15-22-23-20(24)16-7-6-8-17(21)14-16/h6-12,14-15H,2-5,13H2,1H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2c3cccc(F)c3"}, {"compound_id": 3210216, "pref_name": "BENZYL CYANIDE", "inchikey": "SUSQOBVLVYHIEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2", "smiles": "N#CCc1ccccc1"}, {"compound_id": 3458441, "pref_name": "N'-[(4-METHOXYPHENYL)METHYLIDENE]PIPERAZINE-1-CARBOTHIOHYDRAZIDE", "inchikey": "SSNXZRJQKUJNRQ-XNTDXEJSSA-N", "inchi": "InChI=1S/C13H18N4OS/c1-18-12-4-2-11(3-5-12)10-15-16-13(19)17-8-6-14-7-9-17/h2-5,10,14H,6-9H2,1H3,(H,16,19)/b15-10+", "smiles": "COc1ccc(\\C=N\\NC(=S)N2CCNCC2)cc1"}, {"compound_id": 3200991, "pref_name": "10-(3-CHLOROPROPYL)-10H-PHENOTHIAZINE-2-CARBONITRILE", "inchikey": "PCKXGHYLFFWXAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2S/c17-8-3-9-19-13-4-1-2-5-15(13)20-16-7-6-12(11-18)10-14(16)19/h1-2,4-7,10H,3,8-9H2", "smiles": "ClCCCN1c2c(Sc3c1cc(cc3)C#N)cccc2"}, {"compound_id": 3232791, "pref_name": "PHENETHYL 2-FUROATE", "inchikey": "QKPSYARWSBJEDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2", "smiles": "C1=CC=C(C=C1)CCOC(=O)C2=CC=CO2;O=C(OCCc1ccccc1)c2occc2"}, {"compound_id": 3454656, "pref_name": "RAC-4,4,4-TRIFLUORO-3-(6-METHYL-3-INDOLYLBUTYRICACID", "inchikey": "IEJOSPGTONWEPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F3NO2/c1-7-2-3-8-9(6-17-11(8)4-7)10(5-12(18)19)13(14,15)16/h2-4,6,10,17H,5H2,1H3,(H,18,19)", "smiles": "Cc1ccc2c(c[nH]c2c1)C(CC(=O)O)C(F)(F)F"}, {"compound_id": 3198308, "pref_name": "1,4-DICHLORO-2,5-BIS(DICHLOROMETHYL)BENZENE", "inchikey": "AYFZLXIPQYMONU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl6/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2,7-8H", "smiles": "ClC(Cl)c1cc(Cl)c(cc1Cl)C(Cl)Cl"}, {"compound_id": 3244072, "pref_name": "1-AMINO-4-((3-((4-CHLORO-6-(4-SULPHOPHENOXY)-1,3,5-TRIAZIN-2-YL)AMINO)-2,4,6-TRIMETHYL-5-SULPHOPHENYL)AMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "QECGUTSSKABWFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H25ClN6O12S3/c1-13-25(35-20-12-21(53(45,46)47)24(34)23-22(20)27(40)18-6-4-5-7-19(18)28(23)41)14(2)29(54(48,49)50)15(3)26(13)36-31-37-30(33)38-32(39-31)51-16-8-10-17(11-9-16)52(42,43)44/h4-12,35H,34H2,1-3H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,36,37,38,39)", "smiles": "Cc1c(Nc2nc(Cl)nc(Oc3ccc(cc3)S(=O)(=O)O)n2)c(C)c(c(C)c1Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3214576, "pref_name": "LIXAZINONE", "inchikey": "WUECXCBONAGRSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N4O3/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-9-10-18-15(12-17)13-25-14-19(26)23-21(25)22-18/h9-10,12,16H,2-8,11,13-14H2,1H3,(H,22,23,26)", "smiles": "CN(C1CCCCC1)C(=O)CCCOc2ccc3NC4=NC(=O)CN4Cc3c2"}, {"compound_id": 3193467, "pref_name": "1,3-DIOXOLANE-2-ETHYLAMINE", "inchikey": "JNAQYWWCTUEVKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c6-2-1-5-7-3-4-8-5/h5H,1-4,6H2", "smiles": "NCCC1OCCO1"}, {"compound_id": 3458187, "pref_name": "2,3,4-TRIHIDROXYBENZALDEHYDE-1-PHENYLSEMICARBAZONE", "inchikey": "VGLJRRNGXHNQER-OVCLIPMQSA-N", "inchi": "InChI=1S/C14H13N3O4/c18-11-7-6-9(12(19)13(11)20)8-15-14(21)17-16-10-4-2-1-3-5-10/h1-8,16,18-20H,(H,17,21)/b15-8+", "smiles": "Oc1ccc(\\C=N\\C(=O)NNc2ccccc2)c(O)c1O"}, {"compound_id": 3210557, "pref_name": "2,4-BIS(2-METHYLPHENOXY)-1-NITROBENZENE", "inchikey": "AGUUXLHIEOFRGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17NO4/c1-14-7-3-5-9-18(14)24-16-11-12-17(21(22)23)20(13-16)25-19-10-6-4-8-15(19)2/h3-13H,1-2H3", "smiles": "Cc1c(Oc2cc(Oc3c(C)cccc3)c(cc2)[N+](=O)[O-])cccc1"}, {"compound_id": 3237762, "pref_name": "LEAD PHOSPHITE", "inchikey": "UMKARVFXJJITLN-UHFFFAOYSA-N", "inchi": "InChI=1/H3O3P.Pb.2H/c1-4(2)3;;;/h1-3H;;;/q;+4;;/rH3O3P.H2Pb/c1-4(2)3;/h1-3H;1H2/q;+4", "smiles": "[Pb].OP(O)O"}, {"compound_id": 3233294, "pref_name": "PHTHALAZINOL", "inchikey": "DYBMFESCKFZCKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4/c1-4-20-14(19)11-7(2)5-9-10(6-17)15-16-13(18)12(9)8(11)3/h5,10,17H,4,6H2,1-3H3", "smiles": "CCOC(=O)c1c(C)cc2C(=NNC(=O)c2c1C)CO"}, {"compound_id": 3440575, "pref_name": "5-(4-BROMO-3-METHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "MGJTZTLZUQHCDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrClFN3S/c1-7-8(15)6-21-12(7)14-18-13(19-20(14)2)11-9(16)4-3-5-10(11)17/h3-6H,1-2H3", "smiles": "Cc1c(Br)csc1c2nc(nn2C)c3c(F)cccc3Cl"}, {"compound_id": 3195124, "pref_name": "LORAZEPAM GLUCURONIDE", "inchikey": "IWOJSSFCRQKNKN-IFBJMGMISA-N", "inchi": "InChI=1S/C21H18Cl2N2O8/c22-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)23)25-19(18(29)24-12)33-21-16(28)14(26)15(27)17(32-21)20(30)31/h1-7,14-17,19,21,26-28H,(H,24,29)(H,30,31)/t14-,15-,16+,17-,19?,21-/m0/s1", "smiles": "c1ccc(c(c1)C1=NC(C(=Nc2ccc(cc12)Cl)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl"}, {"compound_id": 3439839, "pref_name": "1-((DIETHYLAMINO)METHYL)-3-(3-PHENETHYL-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YLIMINO)INDOLIN-2-ONE", "inchikey": "JJEJFNBYQVVPQZ-QLYXXIJNSA-N", "inchi": "InChI=1S/C23H26N6OS/c1-3-27(4-2)16-28-19-13-9-8-12-18(19)21(22(28)30)26-29-20(24-25-23(29)31)15-14-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3,(H,25,31)/b26-21-", "smiles": "CCN(CC)CN1C(=O)\\C(=N/N2C(=S)NN=C2CCc3ccccc3)\\c4ccccc14"}, {"compound_id": 2323643, "pref_name": "VACTOSERTIB", "inchikey": "FJCDSQATIJKQKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)", "smiles": "Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1"}, {"compound_id": 3447497, "pref_name": "3-(PYRROLIDIN-1-YL)PROPYL 2,2-DIPHENYLPROPANOATE", "inchikey": "UUOWLLDLFVZCFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO2/c1-22(19-11-4-2-5-12-19,20-13-6-3-7-14-20)21(24)25-18-10-17-23-15-8-9-16-23/h2-7,11-14H,8-10,15-18H2,1H3", "smiles": "CC(C(=O)OCCCN1CCCC1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3240934, "pref_name": "C.I. DIRECT BLACK 38", "inchikey": "XRPLBRIHZGVJIC-UVHCWRHYSA-L", "inchi": "InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50)/b41-38-,42-40+,43-33-", "smiles": "[Na+].[Na+].Nc1cc(N)c(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(cc2C=C(C(=NNc3ccccc3)C(=O)c2c1N)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3232360, "pref_name": "DEAMINIERTES METOPROLOL / 2-HYDROXY-3-(4-(2-METHOXYETHYL)PHENOXY)-PROPANOLS\u00c3\u00a4URE", "inchikey": "PQIWJWWULVHOAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O5/c1-16-7-6-9-2-4-10(5-3-9)17-8-11(13)12(14)15/h2-5,11,13H,6-8H2,1H3,(H,14,15)", "smiles": "COCCc1ccc(OCC(O)C(O)=O)cc1"}, {"compound_id": 2123488, "pref_name": "CLINDAMYCIN PALMITATE HYDROCHLORIDE", "inchikey": "GTNDZRUWKHDICY-DJHAJVGHSA-N", "inchi": "InChI=1S/C34H63ClN2O6S.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4;/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41);1H/t24-,25+,26-,28+,29+,30-,31+,32+,34+;/m0./s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl"}, {"compound_id": 3216738, "pref_name": "GLYCOSMININE", "inchikey": "ZDUVLDCZFKNYHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)", "smiles": "O=C1N=C(CC2=CC=CC=C2)NC2=CC=CC=C12"}, {"compound_id": 3450683, "pref_name": "N'-(FURAN-2-YLMETHYLENE)-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "JADIRHADNSGQED-OCKHKDLRSA-N", "inchi": "InChI=1S/C17H12N4O2/c22-17(21-19-9-11-4-3-7-23-11)15-8-13-12-5-1-2-6-14(12)20-16(13)10-18-15/h1-10,20H,(H,21,22)/b19-9-", "smiles": "O=C(N\\N=C/c1occc1)c2cc3c(cn2)[nH]c4ccccc34"}, {"compound_id": 2320817, "pref_name": "LHF-535", "inchikey": "DBNZTRPIBJSUIX-WAYWQWQTSA-N", "inchi": "InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3/b6-5-", "smiles": "CC(C)Oc1ccc(-n2cnc3cc(/C=C\\c4ccc(C(C)(C)O)cc4)ccc32)cc1"}, {"compound_id": 3244159, "pref_name": "P-CYMEN-8-EN-3-OL", "inchikey": "IHWFPRKZRRGTTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-6,11H,1H2,2-3H3", "smiles": "C=C(C)c1ccc(C)cc1O"}, {"compound_id": 3235523, "pref_name": "4,7,7-TRIMETHYL-6-THIABICYCLO[3.2.1]OCTANE", "inchikey": "FAXNZPOZWCWYBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3", "smiles": "CC1CCC2CC1SC2(C)C"}, {"compound_id": 3261699, "pref_name": "1,4:3,6-DIANHYDRO-D-GLUCITOL DIACETATE", "inchikey": "NEZQWZBCEHOWJS-UTINFBMNSA-N", "inchi": "InChI=1/C10H14O6/c1-5(11)15-7-3-13-10-8(16-6(2)12)4-14-9(7)10/h7-10H,3-4H2,1-2H3", "smiles": "O=C(OC1COC2C(OC(=O)C)COC12)C"}, {"compound_id": 3214553, "pref_name": "ISOOCTYL [(2,3-DIHYDROXYPROPYL)THIO]ACETATE", "inchikey": "SHQAGQOCMDSNQH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O4S/c1-11(2)6-4-3-5-7-17-13(16)10-18-9-12(15)8-14/h11-12,14-15H,3-10H2,1-2H3", "smiles": "O=C(OCCCCCC(C)C)CSCC(O)CO"}, {"compound_id": 3195603, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-METHYL-", "inchikey": "DLHXRDUXNVEIEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c1-7-2-3-8-4-5-10(11)12-9(8)6-7/h2-6H,1H3", "smiles": "Cc1cc2c(cc1)ccc(=O)o2"}, {"compound_id": 3253242, "pref_name": "TETRAISOTHIOCYANATOSILANE", "inchikey": "NOGBKWXHNPDHFA-UHFFFAOYSA-N", "inchi": "InChI=1/C4N4S4Si/c9-1-5-13(6-2-10,7-3-11)8-4-12", "smiles": "S=C=N[Si](N=C=S)(N=C=S)N=C=S"}, {"compound_id": 3251442, "pref_name": "1H-INDOL-2-YL PROPIONATE", "inchikey": "DWBHSHDNGDFNFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c1-2-11(13)14-10-7-8-5-3-4-6-9(8)12-10/h3-7,12H,2H2,1H3", "smiles": "CCC(=O)Oc1cc2c([nH]1)cccc2"}, {"compound_id": 3221680, "pref_name": "XENTHIORATE", 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"CCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](CO)OC(=O)CCCCCCCCCCC"}, {"compound_id": 3227998, "pref_name": "1-ETHOXY-1-METHOXYETHANE", "inchikey": "MYCXIDKAJBXPCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O2/c1-4-7-5(2)6-3/h5H,4H2,1-3H3", "smiles": "O(C)C(OCC)C"}, {"compound_id": 3447069, "pref_name": "2-BROMO-1-(6-(METHYLSULFONYL)NAPHTHALEN-2-YL)ETHANONE", "inchikey": "XIWNBQWAKVGFJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrO3S/c1-18(16,17)12-5-4-9-6-11(13(15)8-14)3-2-10(9)7-12/h2-7H,8H2,1H3", "smiles": "CS(=O)(=O)c1ccc2cc(ccc2c1)C(=O)CBr"}, {"compound_id": 3436403, "pref_name": "5-((1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-(BENZYLOXYCARBONYL)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-9-YLOXY)-5-OXOPENTANOIC ACID", "inchikey": "VWPPWDABSVIZRZ-RIAVWORXSA-N", "inchi": "InChI=1S/C42H62O6/c1-27(2)29-18-23-42(37(46)47-26-28-12-9-8-10-13-28)25-24-40(6)30(36(29)42)16-17-32-39(5)21-20-33(48-35(45)15-11-14-34(43)44)38(3,4)31(39)19-22-41(32,40)7/h8-10,12-13,27,29-33,36H,11,14-26H2,1-7H3,(H,43,44)/t29-,30+,31-,32+,33-,36+,39-,40+,41+,42-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OCc6ccccc6"}, {"compound_id": 3256761, "pref_name": "3,4-DIHYDROXYMANDELALDEHYDE", "inchikey": "YUGMCLJIWGEKCK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H", "smiles": "OC(C=O)C1=CC(O)=C(O)C=C1"}, {"compound_id": 3256835, "pref_name": "1-NITROBUTANE", "inchikey": "NALZTFARIYUCBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3", "smiles": "CCCC[N+](=O)[O-]"}, {"compound_id": 3261554, "pref_name": "1-(2-PHENYLETHYL)-4-PHENYL-4-ACETOXYPIPERIDINE", "inchikey": "BVURVTVDNWSNFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3", "smiles": "CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1"}, {"compound_id": 3249308, "pref_name": "ETHYL 4-CARBAMOYL-4-(PHENYLAMINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "HUXFLUGDDURGAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O3/c1-2-21-14(20)18-10-8-15(9-11-18,13(16)19)17-12-6-4-3-5-7-12/h3-7,17H,2,8-11H2,1H3,(H2,16,19)", "smiles": "CCOC(=O)N1CCC(CC1)(Nc1ccccc1)C(=O)N"}, {"compound_id": 3224425, "pref_name": "FLUORAN", "inchikey": "FWQHNLCNFPYBCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H", "smiles": "O=C1OC2(c3c1cccc3)c1c(Oc3c2cccc3)cccc1"}, {"compound_id": 3257726, "pref_name": "(2S,3S,4S,5R)-6-[4-ETHYL-4-(4-HYDROXYPHENYL)-2,5-DIOXOIMIDAZOLIDIN-1-YL]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "UXNQYGATIZUCQK-NSOBYCPISA-N", "inchi": "InChI=1S/C17H20N2O9/c1-2-17(7-3-5-8(20)6-4-7)15(26)19(16(27)18-17)13-11(23)9(21)10(22)12(28-13)14(24)25/h3-6,9-13,20-23H,2H2,1H3,(H,18,27)(H,24,25)/t9-,10-,11+,12-,13?,17?/m0/s1", "smiles": "CCC1(c2ccc(cc2)O)C(=O)N(C2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C(=N1)O"}, {"compound_id": 3434018, "pref_name": "(5-(4-BROMOPHENYL)FURAN-2-YL)METHYL 2,6-DICHLOROBENZOYLCARBAMATE", "inchikey": "UQCZCNCSUDRHDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12BrCl2NO4/c20-12-6-4-11(5-7-12)16-9-8-13(27-16)10-26-19(25)23-18(24)17-14(21)2-1-3-15(17)22/h1-9H,10H2,(H,23,24,25)", "smiles": "Clc1cccc(Cl)c1C(=O)NC(=O)OCc2oc(cc2)c3ccc(Br)cc3"}, {"compound_id": 3236109, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-DIHYDROXY-2,5-DINITRO-", "inchikey": "WZFXDVLVEULHSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6N2O8/c17-8-4-3-6(15(21)22)10-11(8)14(20)9-5(12(10)18)1-2-7(13(9)19)16(23)24/h1-4,17,19H", "smiles": "Oc1c2C(=O)c3c(ccc(c3O)[N+](=O)[O-])C(=O)c2c(cc1)[N+](=O)[O-]"}, {"compound_id": 3200456, "pref_name": "4,4'-[[6-(OCTYLTHIO)-1,3,5-TRIAZINE-2,4-DIYL]BIS(OXY)]BIS[2,6-DI-TERT-BUTYLPHENOL]", "inchikey": "JMCKNCBUBGMWAY-UHFFFAOYSA-N", "inchi": "InChI=1/C39H59N3O4S/c1-14-15-16-17-18-19-20-47-35-41-33(45-25-21-27(36(2,3)4)31(43)28(22-25)37(5,6)7)40-34(42-35)46-26-23-29(38(8,9)10)32(44)30(24-26)39(11,12)13/h21-24,43-44H,14-20H2,1-13H3", "smiles": "OC=1C(=CC(OC=2N=C(N=C(N2)SCCCCCCCC)OC=3C=C(C(O)=C(C3)C(C)(C)C)C(C)(C)C)=CC1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3223655, "pref_name": "METHYL INDOLE-6-CARBOXYLATE", "inchikey": "AYYOZKHMSABVRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-6,11H,1H3", "smiles": "COC(=O)c1ccc2cc[nH]c2c1"}, {"compound_id": 3214932, "pref_name": "ETHYL (R)-(-)-4-CYANO-3-HYDROXYBUTYRATE", "inchikey": "LOQFROBMBSKWQY-ZCFIWIBFSA-N", "inchi": "InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1", "smiles": "CCOC(=O)C[C@H](O)CC#N"}, {"compound_id": 3439468, "pref_name": "4-[3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]-1-(4-FLUOROPHENYL)-7,7-DIMETHYL-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "TXNVWLCOUXZRQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H27ClFN3O2/c1-32(2)17-27-30(28(38)18-32)25(16-29(39)37(27)24-14-12-22(34)13-15-24)26-19-36(23-6-4-3-5-7-23)35-31(26)20-8-10-21(33)11-9-20/h3-15,19,25H,16-18H2,1-2H3", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C(=O)CC2c3cn(nc3c4ccc(Cl)cc4)c5ccccc5)c6ccc(F)cc6"}, {"compound_id": 3258927, "pref_name": "BENZENESULFONIC ACID, 3-[(4-AMINO-3-METHYLPHENYL)AZO]-", "inchikey": "FBUUCZBKPYYEEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3S/c1-9-7-11(5-6-13(9)14)16-15-10-3-2-4-12(8-10)20(17,18)19/h2-8H,14H2,1H3,(H,17,18,19)/b16-15+", "smiles": "Cc1c(N)ccc(c1)N=Nc1cccc(c1)S(=O)(=O)O"}, {"compound_id": 3250070, "pref_name": "1,2,3-PROPANETRIYL TRIHEPTANOATE", "inchikey": "PJHKBYALYHRYSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3", "smiles": "CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC"}, {"compound_id": 3208734, "pref_name": "4-THIAZOLIDINONE, 5-[[4-(DIETHYLAMINO)PHENYL]METHYLENE]-2-THIOXO-", "inchikey": "CWQLQYNQWCTDQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2OS2/c1-3-16(4-2)11-7-5-10(6-8-11)9-12-13(17)15-14(18)19-12/h5-9H,3-4H2,1-2H3,(H,15,17,18)/b12-9-", "smiles": "CCN(CC)c1ccc(/C=C/2SC(=S)NC2=O)cc1"}, {"compound_id": 3229916, "pref_name": "NEMAZOLINE", "inchikey": "FXNNRWAIGIEAST-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11Cl2N3/c11-7-3-6(4-8(12)10(7)13)5-9-14-1-2-15-9/h3-4H,1-2,5,13H2,(H,14,15)", "smiles": "Nc1c(Cl)cc(CC2=NCCN2)cc1Cl"}, {"compound_id": 3227252, "pref_name": "5,6-EET", "inchikey": "VBQNSZQZRAGRIX-QNEBEIHSSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-", "smiles": "CCCCC/C=CC/C=CC/C=CCC1C(CCCC(=O)O)O1"}, {"compound_id": 3234381, "pref_name": "SR144190", "inchikey": "QNLIUVLFRVYNCV-XIFFEERXSA-N", "inchi": "InChI=1S/C33H38F2N4O3/c1-37(2)31(41)36-32(26-11-7-4-8-12-26)15-18-38(19-16-32)20-17-33(27-13-14-28(34)29(35)23-27)24-39(21-22-42-33)30(40)25-9-5-3-6-10-25/h3-14,23H,15-22,24H2,1-2H3,(H,36,41)/t33-/m0/s1", "smiles": "CN(C)C(=O)NC1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)F)F)C5=CC=CC=C5"}, {"compound_id": 3443767, "pref_name": "1-(3-BROMOBENZYLIDENE)-4-(2-PHENOXYPHENYL)SEMICARBAZIDE", "inchikey": "MPVNCUOZZOOMJA-HYARGMPZSA-N", "inchi": "InChI=1S/C20H16BrN3O2/c21-16-8-6-7-15(13-16)14-22-24-20(25)23-18-11-4-5-12-19(18)26-17-9-2-1-3-10-17/h1-14H,(H2,23,24,25)/b22-14+", "smiles": "Brc1cccc(\\C=N\\NC(=O)Nc2ccccc2Oc3ccccc3)c1"}, {"compound_id": 2124458, "pref_name": "LEVALBUTEROL TARTRATE", "inchikey": "VNVNZKCCDVFGAP-NMFAMCKASA-N", "inchi": "InChI=1S/2C13H21NO3.C4H6O6/c2*1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;5-1(3(7)8)2(6)4(9)10/h2*4-6,12,14-17H,7-8H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*12-;/m00./s1", "smiles": "CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3232237, "pref_name": "ACETAMIDE, N-2-ANTHRAQUINONYL- (8CI)", "inchikey": "WATKOIAPIUQRLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11NO3/c1-9(18)17-10-6-7-13-14(8-10)16(20)12-5-3-2-4-11(12)15(13)19/h2-8H,1H3,(H,17,18)", "smiles": "CC(=O)Nc1ccc2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 3222910, "pref_name": "DISODIUM 5-[[4'-[[7-(ACETYLAMINO)-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "MJQBIKNFJPVEOF-UHFFFAOYSA-L", "inchi": "InChI=1/C31H23N5O8S.2Na/c1-17(37)32-23-11-6-20-14-28(45(42,43)44)29(30(39)25(20)15-23)36-34-22-9-4-19(5-10-22)18-2-7-21(8-3-18)33-35-24-12-13-27(38)26(16-24)31(40)41;;/h2-16,38-39H,1H3,(H,32,37)(H,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC4=C(O)C5=CC(=CC=C5C=C4S(=O)(=O)[O-])NC(=O)C)C=C3)=CC=C1O"}, {"compound_id": 3438505, "pref_name": "(S)-N2-(BENZO[D][1,3]DIOXOL-5-YL)-N1-(2-CYCLOPENTYLETHYL)-N1-(2-(HYDROXYAMINO)-2-OXOETHYL)PYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "DCGOBMXDEKHEOP-KRWDZBQOSA-N", "inchi": "InChI=1S/C22H30N4O6/c27-20(24-30)13-25(11-9-15-4-1-2-5-15)22(29)26-10-3-6-17(26)21(28)23-16-7-8-18-19(12-16)32-14-31-18/h7-8,12,15,17,30H,1-6,9-11,13-14H2,(H,23,28)(H,24,27)/t17-/m0/s1", "smiles": "ONC(=O)CN(CCC1CCCC1)C(=O)N2CCC[C@H]2C(=O)Nc3ccc4OCOc4c3"}, {"compound_id": 3433896, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2-CHLOROPHENYL)DIAZENYL)(NITRO)METHYLENE)-IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "ZNKHQUFRVPDGKI-DYUKIBRESA-N", "inchi": "InChI=1S/C16H14Cl2N6O2/c17-12-3-1-2-4-13(12)21-22-16(24(25)26)15-19-7-8-23(15)10-11-5-6-14(18)20-9-11/h1-6,9,19H,7-8,10H2/b16-15+,22-21+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\N=Nc3ccccc3Cl"}, {"compound_id": 3218208, "pref_name": "EBURNAMENINE", "inchikey": "VKTOXAGUZWAECL-RBUKOAKNSA-N", "inchi": "InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1", "smiles": "CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4C=C2"}, {"compound_id": 3447858, "pref_name": "ETHYL 4-(2-(2-CHLOROPHENOXY)HEXYLOXY)BENZOATE", "inchikey": "CRZJEECFFPFZDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClO4/c1-3-5-8-18(26-20-10-7-6-9-19(20)22)15-25-17-13-11-16(12-14-17)21(23)24-4-2/h6-7,9-14,18H,3-5,8,15H2,1-2H3", "smiles": "CCCCC(COc1ccc(cc1)C(=O)OCC)Oc2ccccc2Cl"}, {"compound_id": 3241886, "pref_name": "METAZACHLOR ESA", "inchikey": "IPVCSECPEVHQOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)", "smiles": "Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(O)(=O)=O"}, {"compound_id": 3225484, "pref_name": "AMIPROFOS-METHYL", "inchikey": "VHEWQRWLIDWRMR-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H17N2O4PS/c1-8(2)12-18(19,16-4)17-11-6-5-9(3)7-10(11)13(14)15/h5-8H,1-4H3,(H,12,19)", "smiles": "COP(=S)(NC(C)C)Oc1c(cc(C)cc1)[N+](=O)[O-]"}, {"compound_id": 2324833, "pref_name": "AZD-7268", "inchikey": "ZJKUETLEJYCOBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N4O2S/c1-32(16-17-34)29(35)24-9-7-21(8-10-24)27(26-6-2-4-23-5-3-13-30-28(23)26)22-11-14-33(15-12-22)18-25-19-36-20-31-25/h2-10,13,19-20,34H,11-12,14-18H2,1H3", "smiles": "CN(CCO)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1"}, {"compound_id": 3193106, "pref_name": "2-(TETRADECYLOXY)ETHYL HYDROGEN SULFATE", "inchikey": "SWPLMYYBIPGCRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16-21-22(17,18)19/h2-16H2,1H3,(H,17,18,19)", "smiles": "O=S(=O)(O)OCCOCCCCCCCCCCCCCC"}, {"compound_id": 3445402, "pref_name": "9-CHLORO-6,13-DIHYDRO-3-METHYL-7-PHENYL-5H-INDOLO[3,2-C]ACRIDINE", "inchikey": "UZFDVOSOTOEJGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19ClN2/c1-15-7-11-22-20(13-15)18-9-10-19-24(16-5-3-2-4-6-16)21-14-17(27)8-12-23(21)29-26(19)25(18)28-22/h2-8,11-14,28H,9-10H2,1H3", "smiles": "Cc1ccc2[nH]c3c(CCc4c3nc5ccc(Cl)cc5c4c6ccccc6)c2c1"}, {"compound_id": 3207839, "pref_name": "1-ETHYL-4-[2-[5-ISOPROPYL-3,8-DIMETHYLAZULEN-1-YL]VINYL]QUINOLINIUM IODIDE", "inchikey": "CGYUGPJPXYVQAN-IERUDJENSA-M", "inchi": "InChI=1/C28H30N.HI/c1-6-29-16-15-22(25-9-7-8-10-27(25)29)13-14-24-17-21(5)26-18-23(19(2)3)12-11-20(4)28(24)26;/h7-19H,6H2,1-5H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=CC2=C(C1)C(C=CC3=CC(=C4C=C(C=CC(=C34)C)C(C)C)C)=CC=[N+]2CC"}, {"compound_id": 3225299, "pref_name": "C18, 8 EO CARBOXYMETHYLATED ACID", "inchikey": "BKBCJSIRJQZNCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-37-19-20-38-21-22-39-23-24-40-25-26-41-27-28-42-29-30-43-31-32-44-33-34(35)36/h2-33H2,1H3,(H,35,36)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3204392, "pref_name": "5-A,11-\u00df,17-A,21-TETRAHYDROXY-6-\u00df-METHYLPREGNANE-3,20-DIONE 21-ACETATE", "inchikey": "SKQZWXHBCDJNNV-OMDNDWLBSA-N", "inchi": "InChI=1/C24H36O7/c1-13-9-16-17-6-8-23(29,19(28)12-31-14(2)25)22(17,4)11-18(27)20(16)21(3)7-5-15(26)10-24(13,21)30/h13,16-18,20,27,29-30H,5-12H2,1-4H3", "smiles": "O=C(OCC(=O)C1(O)CCC2C3CC(C)C4(O)CC(=O)CCC4(C)C3C(O)CC21C)C"}, {"compound_id": 3446892, "pref_name": "3-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYLIMINO)TETRAHYDRO-[1,3,4]THIADIAZOLO[3,4-A]PYRIDAZINE-1(3H)-THIONE", "inchikey": "QORHTUCXBAALLL-JXAWBTAJSA-N", "inchi": "InChI=1S/C15H13ClFN3OS2/c1-2-7-21-13-9-12(11(17)8-10(13)16)18-14-19-5-3-4-6-20(19)15(22)23-14/h1,8-9H,3-7H2/b18-14-", "smiles": "Fc1cc(Cl)c(OCC#C)cc1\\N=C\\2/SC(=S)N3CCCCN23"}, {"compound_id": 3250104, "pref_name": "6-CHLORO-O-CRESOL", "inchikey": "YPNZJHFXFVLXSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3", "smiles": "Cc1cccc(Cl)c1O"}, {"compound_id": 3259851, "pref_name": "PHENYLMERCURY ACETATE", "inchikey": "XEBWQGVWTUSTLN-UHFFFAOYSA-M", "inchi": "InChI=1/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1/rC6H5Hg.C2H4O2/c7-6-4-2-1-3-5-6;1-2(3)4/h1-5H;1H3,(H,3,4)/q+1;/p-1", "smiles": "O=C([O-])C.[Hg+]\\C\\1=C\\C=C/C=C/1"}, {"compound_id": 3207780, "pref_name": "NAPHTH[2,3-C]ACRIDINE-5,8,14(13H)-TRIONE, 6-AMINO-", "inchikey": "FLAHKOFOWMLBFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12N2O3/c22-14-9-13-18(23-15-8-4-3-7-12(15)19(13)24)17-16(14)20(25)10-5-1-2-6-11(10)21(17)26/h1-9H,22H2,(H,23,24)", "smiles": "Nc1cc2c([nH]c3c(cccc3)c2=O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3443552, "pref_name": "(E)-4-(4-HYDROXYSTYRYL)BENZENE-1,3-DIOL", "inchikey": "IXJPPNJJWDTLQX-DAFODLJHSA-N", "inchi": "InChI=1S/C14H12O3/c15-12-6-2-10(3-7-12)1-4-11-5-8-13(16)9-14(11)17/h1-9,15-17H/b4-1+", "smiles": "Oc1ccc(\\C=C\\c2ccc(O)cc2O)cc1"}, {"compound_id": 3213855, "pref_name": "BENZOIC ACID, ZINC SALT (2:1)", "inchikey": "JDLYKQWJXAQNNS-UHFFFAOYSA-L", "inchi": "InChI=1S/2C7H6O2.Zn/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2", "smiles": "[Zn++].[O-]C(=O)C1=CC=CC=C1.[O-]C(=O)C1=CC=CC=C1"}, {"compound_id": 3449466, "pref_name": "N-[(3-METHYLFUROXAN-4-YL)METHYLENE]-3,4-DIMETHYLANILINE", "inchikey": "QXFDXSHYWYJIDA-NTUHNPAUSA-N", "inchi": "InChI=1S/C12H13N3O2/c1-8-4-5-11(6-9(8)2)13-7-12-10(3)15(16)17-14-12/h4-7H,1-3H3/b13-7+", "smiles": "Cc1ccc(cc1C)\\N=C\\c2no[n+]([O-])c2C"}, {"compound_id": 3247716, "pref_name": "OLEYL LINOLEATE", "inchikey": "HCWKYEAMGMQHRV-RQOIEFAZSA-N", "inchi": "InChI=1S/C36H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20H,3-11,13,15-16,21-35H2,1-2H3/b14-12-,19-17-,20-18-", "smiles": "CCCCCCCCC=C/CCCCCCCCOC(=O)CCCCCCCC=C/C/C=CCCCCC"}, {"compound_id": 3459085, "pref_name": "4-{[(6-METHOXY-2-NAPHTHYL)METHYLENE]AMINO}-5-[4-(METHYLSULFONYL)BENZYL]-2,4-DIHYDRO-3H-[1,2,4]-TRIAZOLE-3-THIONE", "inchikey": "KSYLVBRLIMTALS-OEAKJJBVSA-N", "inchi": "InChI=1S/C22H20N4O3S2/c1-29-19-8-7-17-11-16(3-6-18(17)13-19)14-23-26-21(24-25-22(26)30)12-15-4-9-20(10-5-15)31(2,27)28/h3-11,13-14H,12H2,1-2H3,(H,25,30)/b23-14+", "smiles": "COc1ccc2cc(\\C=N\\N3C(=S)NN=C3Cc4ccc(cc4)S(=O)(=O)C)ccc2c1"}, {"compound_id": 3249160, "pref_name": "QUISULTAZINE", "inchikey": "HTHHBTMNLHMBHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25N3O2S2/c1-22(2)28(25,26)16-7-8-21-18(13-16)24(17-5-3-4-6-20(17)27-21)19-14-23-11-9-15(19)10-12-23/h3-8,13,15,19H,9-12,14H2,1-2H3", "smiles": "O=S(=O)(C1=CC=C2SC=3C=CC=CC3N(C2=C1)C4CN5CCC4CC5)N(C)C"}, {"compound_id": 3431284, "pref_name": "2-(4-HYDROXYBENZYLIDENE)-N-(2-METHOXYPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "PLWQDUUWXYBUQS-MHWRWJLKSA-N", "inchi": "InChI=1S/C15H15N3O2S/c1-20-14-5-3-2-4-13(14)17-15(21)18-16-10-11-6-8-12(19)9-7-11/h2-10,19H,1H3,(H2,17,18,21)/b16-10+", "smiles": "COc1ccccc1NC(=S)N\\N=C\\c2ccc(O)cc2"}, {"compound_id": 3218038, "pref_name": "3-BENZOYL-2-METHOXYHYDRATROPIC ACID", "inchikey": "AULBUIGZOUKLJI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16O4/c1-11(17(19)20)13-9-6-10-14(16(13)21-2)15(18)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,19,20)", "smiles": "O=C(O)C(C=1C=CC=C(C(=O)C=2C=CC=CC2)C1OC)C"}, {"compound_id": 3254603, "pref_name": "4-METHOXYAMPHETAMINE", "inchikey": "NEGYEDYHPHMHGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3", "smiles": "COc1ccc(CC(C)N)cc1"}, {"compound_id": 3447589, "pref_name": "2-(7-FLUORO-3-OXO-4-(PROP-2-YNYL)-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)-4-METHYLISOINDOLINE-1,3-DIONE", "inchikey": "OCAYAGVHAVKTMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13FN2O4/c1-3-7-22-15-9-14(13(21)8-16(15)27-10-17(22)24)23-19(25)12-6-4-5-11(2)18(12)20(23)26/h1,4-6,8-9H,7,10H2,2H3", "smiles": "Cc1cccc2C(=O)N(C(=O)c12)c3cc4N(CC#C)C(=O)COc4cc3F"}, {"compound_id": 3260863, "pref_name": "FD&AMP", "inchikey": "ONTQJDKFANPPKK-UHFFFAOYSA-L", "inchi": "InChI=1/C18H16N2O7S2.2Na/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)c3cc(N=Nc2cc(c1ccccc1c2O)S([O-])(=O)=O)c(C)cc3C"}, {"compound_id": 3436117, "pref_name": "ETHYL 5-AMINO-2-METHYL-4-PHENYL-6,7,8,9,10,11-HEXAHYDROCYCLOOCTA[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "VRUOVISKRCYPCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O2/c1-3-29-24(28)19-15(2)26-23-21(20(19)16-11-7-6-8-12-16)22(25)17-13-9-4-5-10-14-18(17)27-23/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3,(H2,25,26,27)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCCCc3c(N)c2c1c4ccccc4"}, {"compound_id": 3255491, "pref_name": "4-AMINO-O-CRESOL", "inchikey": "HDGMAACKJSBLMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,8H2,1H3", "smiles": "Cc1c(O)ccc(N)c1"}, {"compound_id": 3202386, "pref_name": "1-[2-[(2-HYDROXYETHYL)ANILINO]ETHYL] HYDROGEN 2-DODECENYLSUCCINATE", "inchikey": "KCRQLRXFRVJYOJ-UHFFFAOYSA-M", "inchi": "InChI=1/C26H41NO5/c1-2-3-4-5-6-7-8-9-10-11-15-23(21-25(29)30)26(31)32-20-18-27-24-16-13-12-14-22(24)17-19-28/h10-14,16,23,27-28H,2-9,15,17-21H2,1H3,(H,29,30)/p-1", "smiles": "O=C([O-])CC(C(=O)OCCNC=1C=CC=CC1CCO)CC=CCCCCCCCCC"}, {"compound_id": 3430108, "pref_name": "N-(2-(4-HEXYL-2-HYDROXYPHENOXY)PHENYL)ISOXAZOLE-5-CARBOXAMIDE", "inchikey": "QQDJZRQLNZZHFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O4/c1-2-3-4-5-8-16-11-12-20(18(25)15-16)27-19-10-7-6-9-17(19)24-22(26)21-13-14-23-28-21/h6-7,9-15,25H,2-5,8H2,1H3,(H,24,26)", "smiles": "CCCCCCc1ccc(Oc2ccccc2NC(=O)c3oncc3)c(O)c1"}, {"compound_id": 3438186, "pref_name": "13, RDS-1607", "inchikey": "IGJKIFZUFFSJJQ-LSCVHKIXSA-N", "inchi": "InChI=1S/C21H14FNO7/c22-13-4-1-11(2-5-13)9-23-10-15(20(27)28)19(26)14-7-12(3-6-16(14)23)17(24)8-18(25)21(29)30/h1-8,10,25H,9H2,(H,27,28)(H,29,30)/b18-8-", "smiles": "OC(=O)\\C(=C\\C(=O)c1ccc2N(Cc3ccc(F)cc3)C=C(C(=O)O)C(=O)c2c1)\\O"}, {"compound_id": 3255662, "pref_name": "2,5-CYCLOHEXADIENE-1,4-DIONE, 2,3,5-TRIMETHYL-", "inchikey": "QIXDHVDGPXBRRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4H,1-3H3", "smiles": "CC1=CC(=O)C(=C(C)C1=O)C"}, {"compound_id": 3224813, "pref_name": "1,2-EPOXY-6-(2,3-EPOXYPROPOXY)HEXAHYDRO-4,7-METHANOINDAN", "inchikey": "NJBGVARMYOOVSX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O3/c1-6-2-10(15-5-7-4-14-7)9(1)12-8(6)3-11-13(12)16-11/h6-13H,1-5H2", "smiles": "O1CC1COC2CC3CC2C4C5OC5CC34"}, {"compound_id": 3441552, "pref_name": "1-BUTYLOXY-4-ETHOXYBENZENE", "inchikey": "HPURGUWAHVUCHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-3-5-10-14-12-8-6-11(7-9-12)13-4-2/h6-9H,3-5,10H2,1-2H3", "smiles": "CCCCOc1ccc(OCC)cc1"}, {"compound_id": 3258969, "pref_name": "12H-DIBENZO[D,G][1,3,2]DIOXAPHOSPHOCIN, 2,4,8,10-TETRAKIS(1,1-DIMETHYLETHYL)-6-HYDROXY-, 6-OXIDE, LITHIUM SALT (1:1)", "inchikey": "UADIOTAIECKQLQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C29H43O4P.Li/c1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;/h14-17H,13H2,1-12H3,(H,30,31);/q;+1/p-1", "smiles": "[Li+].CC(C)(C)C1=CC(=C2OP([O-])(=O)OC3=C(CC2=C1)C=C(C=C3C(C)(C)C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 2320493, "pref_name": "AMISELIMOD HYDROCHLORIDE", "inchikey": "GEDVJGOVRLHFQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30F3NO3.ClH/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25;/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3;1H", "smiles": "CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F.Cl"}, {"compound_id": 3448888, "pref_name": "(1S,2R,4R,11R,12R)-12-HYDROXY-4,8,12-TRIMETHYL-3,14-DIOXATRICYCLO[9.3.0.0^{2,4}]TETRADEC-7-EN-13-ONE", "inchikey": "RHBWGZVXNMFAKK-MNBFGIBGSA-N", "inchi": "InChI=1S/C15H22O4/c1-9-5-4-8-14(2)12(19-14)11-10(7-6-9)15(3,17)13(16)18-11/h5,10-12,17H,4,6-8H2,1-3H3/b9-5+/t10-,11+,12-,14-,15-/m1/s1", "smiles": "C\\C\\1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)[C@](C)(O)[C@@H]3CC1"}, {"compound_id": 3448078, "pref_name": "5-((2-(METHOXYCARBONYL)HYDRAZONO)METHYL)BENZO[C][1,2,5]OXADIAZOLE 1-OXIDE", "inchikey": "QJYZJQZMQLLVLF-YHYXMXQVSA-N", "inchi": "InChI=1S/C9H8N4O4/c1-16-9(14)11-10-5-6-2-3-8-7(4-6)12-17-13(8)15/h2-5H,1H3,(H,11,14)/b10-5-", "smiles": "COC(=O)N\\N=C/c1ccc2c(c1)no[n+]2[O-]"}, {"compound_id": 3453952, "pref_name": "N-TERT-BUTYL-2-ETHOXY-N'-(4-NITROBENZOYL)BENZOHYDRAZIDE", "inchikey": "RJWJXEJKFOKTEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O5/c1-5-28-17-9-7-6-8-16(17)19(25)22(20(2,3)4)21-18(24)14-10-12-15(13-11-14)23(26)27/h6-13H,5H2,1-4H3,(H,21,24)", "smiles": "CCOc1ccccc1C(=O)N(NC(=O)c2ccc(cc2)[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 3455860, "pref_name": "(E)-2-(2-((6-CHLORO-4-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "MWEZZWYZZOIVBO-BUVRLJJBSA-N", "inchi": "InChI=1S/C17H15ClF3N3O3/c1-22-16(25)15(24-26-2)12-6-4-3-5-10(12)9-27-14-8-11(17(19,20)21)7-13(18)23-14/h3-8H,9H2,1-2H3,(H,22,25)/b24-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(cc(Cl)n2)C(F)(F)F"}, {"compound_id": 3199583, "pref_name": "2-METHYLPYRIDINE", "inchikey": "BSKHPKMHTQYZBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3", "smiles": "Cc1ccccn1"}, {"compound_id": 3456098, "pref_name": "(E)-2-(HYDROXYIMINO)-N-METHYL-2-(2-PHENOXYPHENYL)ACETAMIDE", "inchikey": "QZEYVLSQWONYRF-SAPNQHFASA-N", "inchi": "InChI=1S/C15H14N2O3/c1-16-15(18)14(17-19)12-9-5-6-10-13(12)20-11-7-3-2-4-8-11/h2-10,19H,1H3,(H,16,18)/b17-14+", "smiles": "CNC(=O)\\C(=N\\O)\\c1ccccc1Oc2ccccc2"}, {"compound_id": 3197154, "pref_name": "OCTYL DODECYL DIMETHYL AMMONIUM CHLORIDE", "inchikey": "WIBQZDXLMHDYMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H48N/c1-5-7-9-11-13-14-15-16-18-20-22-23(3,4)21-19-17-12-10-8-6-2/h5-22H2,1-4H3/q+1", "smiles": "[Cl-].CCCCCCCCCCCC[N+](C)(C)CCCCCCCC"}, {"compound_id": 3431903, "pref_name": "SULFONOQUINOVOSYLDIACYLGLYCERIDE", "inchikey": "XHSVQGHKXMPHMC-WTPKYEJXSA-M", "inchi": "InChI=1S/C40H76O12S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(41)51-36(31-49-40-39(45)38(44)37(43)33(50-40)32-53(46,47)48)52-35(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h33,36-40,43-45H,3-32H2,1-2H3,(H,46,47,48);/q;+1/p-1/t33-,37-,38+,39-,40+;/m1./s1", "smiles": "[Na+].CCCCCCCCCCCCCCCC(=O)OC(CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 2319717, "pref_name": "5-AMINOVALERIC ACID", "inchikey": "JJMDCOVWQOJGCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)", "smiles": "NCCCCC(=O)O"}, {"compound_id": 3236272, "pref_name": "N,N-BIS(2-METHYLPROPYL)FORMAMIDE", "inchikey": "NTYICSDTCGMBQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO/c1-8(2)5-10(7-11)6-9(3)4/h7-9H,5-6H2,1-4H3", "smiles": "CC(C)CN(CC(C)C)C=O"}, {"compound_id": 3233168, "pref_name": "4-HYDROXYPHENYLPYRUVIC ACID", "inchikey": "KKADPXVIOXHVKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)", "smiles": "C1=CC(=CC=C1CC(=O)C(=O)O)O"}, {"compound_id": 3209002, "pref_name": "ZIPRASIDONE HYDROCHLORIDE [USAN:USP]", "inchikey": "ZCBZSCBNOOIHFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H;1H2", "smiles": "O.Cl.ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1"}, {"compound_id": 3460466, "pref_name": "9-HEXYL-N-(1H-TETRAZOL-5-YL)-9H-PURIN-6-AMINE", "inchikey": "USMSVIPXGKAOGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N9/c1-2-3-4-5-6-21-8-15-9-10(13-7-14-11(9)21)16-12-17-19-20-18-12/h7-8H,2-6H2,1H3,(H2,13,14,16,17,18,19,20)", "smiles": "CCCCCCn1cnc2c(Nc3nnn[nH]3)ncnc12"}, {"compound_id": 3209942, "pref_name": "1H-IMIDAZOLE-1-ETHANOL, 4,5-DIHYDRO-, 2-NORCOCO ALKYL DERIVS.", "inchikey": "GOHZKUSWWGUUNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O/c8-4-3-7-2-1-6-5-7/h5,8H,1-4H2", "smiles": "OCCN1CCN=C1"}, {"compound_id": 3204479, "pref_name": "POLYCHLORINATED BIPHENYLS", "smiles": "[*]C1=C([*])C([*])=C(C([*])=C1[*])C1=C([*])C([*])=C([*])C([*])=C1[*] |$_R1;;;_R1;;_R1;;;_R1;;_R1;;;_R1;;_R1;;_R1;;_R1;;_R1$,c:1,5,8,12,20,t:16,RG:_R1={Cl* |$;_AP1$,lp:0:3|},LOG={_R1:;H;>0}|"}, {"compound_id": 3223160, "pref_name": "BENZENEMETHANOL, 4-[(1-ETHYLPROPYL)AMINO]-2-METHYL-3,5-DINITRO-", "inchikey": "JXPNNQHCFMKVHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O5/c1-4-10(5-2)14-12-11(15(18)19)6-9(7-17)8(3)13(12)16(20)21/h6,10,14,17H,4-5,7H2,1-3H3", "smiles": "CCC(CC)NC1=C(C(C)=C(CO)C=C1[N+]([O-])=O)[N+]([O-])=O;CCC(CC)Nc1c(cc(CO)c(C)c1[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3259278, "pref_name": "2-METHOXYETHYL ACRYLATE", "inchikey": "HFCUBKYHMMPGBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-3-6(7)9-5-4-8-2/h3H,1,4-5H2,2H3", "smiles": "COCCOC(=O)C=C"}, {"compound_id": 3218183, "pref_name": "1-(HEXOPYRANOSYLOXY)-7-HYDROXY-7-({[3-(4-HYDROXYPHENYL)PROP-2-ENOYL]OXY}METHYL)-1,4A,7,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID (VACCINOSIDE)", "inchikey": "WJPRKOJNQIZCGY-WEDRWRFZSA-N", "inchi": "InChI=1S/C25H28O13/c26-9-16-19(29)20(30)21(31)24(37-16)38-23-18-14(15(10-35-23)22(32)33)7-8-25(18,34)11-36-17(28)6-3-12-1-4-13(27)5-2-12/h1-8,10,14,16,18-21,23-24,26-27,29-31,34H,9,11H2,(H,32,33)/t14?,16-,18?,19-,20+,21-,23?,24+,25?/m1/s1", "smiles": "C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(COC(=O)/C=C/C4=CC=C(C=C4)O)O"}, {"compound_id": 3438099, "pref_name": "N-[(1-METHYL-1H-PYRAZOLE-4-YL)CARBONYL]-N'-(2-T-BUTYLPHENYL)-THIOUREA", "inchikey": "GRMBBBOSDPGWQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4OS/c1-16(2,3)12-7-5-6-8-13(12)18-15(22)19-14(21)11-9-17-20(4)10-11/h5-10H,1-4H3,(H2,18,19,21,22)", "smiles": "Cn1cc(cn1)C(=O)NC(=S)Nc2ccccc2C(C)(C)C"}, {"compound_id": 3459142, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(2,5-DIMETHOXYPHENYL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "PGCOMNSLUHBOIM-UKTHLTGXSA-N", "inchi": "InChI=1S/C26H23N3O4S/c1-32-20-12-14-24(33-2)18(15-20)9-13-23(30)17-7-10-19(11-8-17)27-25(31)16-34-26-28-21-5-3-4-6-22(21)29-26/h3-15H,16H2,1-2H3,(H,27,31)(H,28,29)/b13-9+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)c1"}, {"compound_id": 3454123, "pref_name": "2-CHLORO-N-((2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)THIOPHEN-3-YL)METHYL)ACETAMIDE", "inchikey": "TWSXETSQKRFDFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN5O6S2/c1-25-10-5-11(26-2)18-13(17-10)19-14(22)20-28(23,24)12-8(3-4-27-12)7-16-9(21)6-15/h3-5H,6-7H2,1-2H3,(H,16,21)(H2,17,18,19,20,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2CNC(=O)CCl)n1"}, {"compound_id": 3455974, "pref_name": "4-NITROPHENYL PHENYLCARBAMATE", "inchikey": "AMDMIQQYEPTUSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O4/c16-13(14-10-4-2-1-3-5-10)19-12-8-6-11(7-9-12)15(17)18/h1-9H,(H,14,16)", "smiles": "[O-][N+](=O)c1ccc(OC(=O)Nc2ccccc2)cc1"}, {"compound_id": 3446172, "pref_name": "2-(1-METHYLPROPYLIDENE-HYDRAZINO)-3-(3-METHOXYPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "IXEWBRRSBJCTPO-FYJGNVAPSA-N", "inchi": "InChI=1S/C19H20N4O2/c1-4-13(2)21-22-19-20-17-11-6-5-10-16(17)18(24)23(19)14-8-7-9-15(12-14)25-3/h5-12H,4H2,1-3H3,(H,20,22)/b21-13+", "smiles": "CC\\C(=N\\NC1=Nc2ccccc2C(=O)N1c3cccc(OC)c3)\\C"}, {"compound_id": 2125894, "pref_name": "AZELASTINE", "inchikey": "MBUVEWMHONZEQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3", "smiles": "CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1"}, {"compound_id": 3211901, "pref_name": "5-[(4-AMINO-5-METHOXY-2-TOLYL)AZO]-3-SULPHOSALICYLIC ACID", "inchikey": "ZDLFHKYUFGJLLU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15N3O7S/c1-7-3-10(16)12(25-2)6-11(7)18-17-8-4-9(15(20)21)14(19)13(5-8)26(22,23)24/h3-6,19H,16H2,1-2H3,(H,20,21)(H,22,23,24)", "smiles": "O=C(O)C1=CC(N=NC=2C=C(OC)C(N)=CC2C)=CC(=C1O)S(=O)(=O)O"}, {"compound_id": 3435886, "pref_name": "N,N'-(BUTANE-1,4-DIYL)DIBENZENESULFONAMIDE", "inchikey": "PAZXQGRWUKNSKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O4S2/c19-23(20,15-9-3-1-4-10-15)17-13-7-8-14-18-24(21,22)16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14H2", "smiles": "O=S(=O)(NCCCCNS(=O)(=O)c1ccccc1)c2ccccc2"}, {"compound_id": 3213329, "pref_name": "[(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-8-[(2R,4S,5S,6S)-5-ACETYLOXY-4-METHOXY-6-METHYLOXAN-2-YL]OXY-6-[(2S,3R,4S,6R)-3-ACETYLOXY-6-METHYL-4-(METHYLAMINO)OXAN-2-YL]OXY-5,7,9,12,13,15-HEXAMETHYL-10,16-DIOXO-1,11-DIOXASPIRO[2.13]HEXADECAN-14-YL] ACETATE", "inchikey": "INQNSBMQHRJSME-NNLACWEBSA-N", "inchi": "InChI=1S/C40H65NO15/c1-18-16-40(17-48-40)37(45)22(5)33(52-26(9)42)20(3)24(7)51-38(46)23(6)34(55-31-15-30(47-13)35(25(8)50-31)53-27(10)43)21(4)32(18)56-39-36(54-28(11)44)29(41-12)14-19(2)49-39/h18-25,29-36,39,41H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24+,25-,29-,30-,31-,32-,33-,34-,35-,36+,39-,40+/m0/s1", "smiles": "C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@H]([C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]([C@H](C)[C@H]1O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)NC)OC(=O)C)O[C@H]1C[C@@H]([C@H]([C@H](C)O1)OC(=O)C)OC)OC(=O)C"}, {"compound_id": 3443924, "pref_name": "1-(4-BROMO-PHENYL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "XHCVNXJYHGYCBR-MDZDMXLPSA-N", "inchi": "InChI=1S/C24H26BrNO4/c1-26-13-11-17(12-14-26)23-22(29-3)15-21(28-2)19(24(23)30-4)9-10-20(27)16-5-7-18(25)8-6-16/h5-11,15H,12-14H2,1-4H3/b10-9+", "smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\\C=C\\C(=O)c3ccc(Br)cc3"}, {"compound_id": 3218018, "pref_name": "CYCLOHEXANEDIACETIC ACID", "inchikey": "YQPCHPBGAALCRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O4/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)CC1(CC(O)=O)CCCCC1"}, {"compound_id": 3242081, "pref_name": "N,N-DIMETHYLDODECAN-1-AMINE", "inchikey": "YWFWDNVOPHGWMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3", "smiles": "CCCCCCCCCCCCN(C)C"}, {"compound_id": 3198211, "pref_name": "DISODIUM 4-AMINO-3-[[4-[5-[(2,4-DIAMINOPHENYL)AZO]-1H-BENZIMIDAZOL-2-YL]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "UWPASOYQKUKDRA-UHFFFAOYSA-L", "inchi": "InChI=1/C35H27N11O7S2.2Na/c36-20-8-12-25(24(37)16-20)44-43-23-11-13-26-27(17-23)40-35(39-26)18-6-9-22(10-7-18)42-45-32-28(54(48,49)50)14-19-15-29(55(51,52)53)33(34(47)30(19)31(32)38)46-41-21-4-2-1-3-5-21;;/h1-17,47H,36-38H2,(H,39,40)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)c7cc2cc(c(N=Nc1ccccc1)c(O)c2c(N)c7N=Nc3ccc(cc3)c4nc5ccc(cc5n4)N=Nc6ccc(N)cc6N)S([O-])(=O)=O"}, {"compound_id": 3456158, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(3,4-DICHLOROPHENYL)-1,4-DIMETHYL-1H-PYRAZOLE", "inchikey": "OVMZGGPVKGRNCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20Cl6N2O3/c1-13-21(14-4-5-16(24)17(25)10-14)31(2)30-23(13)34-8-3-7-33-22-18(26)11-15(12-19(22)27)32-9-6-20(28)29/h4-6,10-12H,3,7-9H2,1-2H3", "smiles": "Cc1c(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nn(C)c1c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3201053, "pref_name": "5(6)-1(2H)-PHTHALAZINONYL-4(1H)-BENZIMIDAZOLE-2-CARBAMATE METHYL ESTER", "inchikey": "RUTAYAFBXACDGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N5O3/c1-25-17(24)20-16-18-12-7-6-9(8-13(12)19-16)14-10-4-2-3-5-11(10)15(23)22-21-14/h2-8H,1H3,(H,22,23)(H2,18,19,20,24)", "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)C3=NNC(=O)C4=CC=CC=C43"}, {"compound_id": 3241484, "pref_name": "[(1,1-DIMETHYL-2-PROPYNYL)OXY]TRIMETHYLSILANE", "inchikey": "JNRUXZIXAXHXTN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16OSi/c1-7-8(2,3)9-10(4,5)6/h1H,2-6H3", "smiles": "C#CC(O[Si](C)(C)C)(C)C"}, {"compound_id": 3213266, "pref_name": "DICHLOROBENZOTHIAZOL-2-AMINE", "inchikey": "GMOFXJZIUQGHTF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4Cl2N2S/c8-3-1-2-4-6(5(3)9)11-7(10)12-4/h1-2H,(H2,10,11)", "smiles": "ClC=1C=CC=2SC(=NC2C1Cl)N"}, {"compound_id": 3233026, "pref_name": "ISOBUTYL ANTHRANILATE", "inchikey": "ILCLJQFCMRCPNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3", "smiles": "CC(C)COC(=O)c1c(N)cccc1"}, {"compound_id": 3200728, "pref_name": "2-BUTOXYETHYL METHACRYLATE", "inchikey": "DJKKWVGWYCKUFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c1-4-5-6-12-7-8-13-10(11)9(2)3/h2,4-8H2,1,3H3", "smiles": "CCCCOCCOC(=O)C(=C)C"}, {"compound_id": 2124518, "pref_name": "LORCASERIN HYDROCHLORIDE", "inchikey": "ITIHHRMYZPNGRC-QRPNPIFTSA-N", "inchi": "InChI=1S/C11H14ClN.ClH/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;/h2-3,6,8,13H,4-5,7H2,1H3;1H/t8-;/m0./s1", "smiles": "C[C@H]1CNCCc2ccc(Cl)cc21.Cl"}, {"compound_id": 3222629, "pref_name": "2,4,5-TRICHLOROPHENYL N-[(BENZYLOXY)CARBONYL]-L-VALINATE", "inchikey": "KXDPKWZNNMFNOJ-KRWDZBQOSA-N", "inchi": "InChI=1/C19H18Cl3NO4/c1-11(2)17(23-19(25)26-10-12-6-4-3-5-7-12)18(24)27-16-9-14(21)13(20)8-15(16)22/h3-9,11,17H,10H2,1-2H3,(H,23,25)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)OC2=CC(Cl)=C(Cl)C=C2Cl)C(C)C"}, {"compound_id": 3193320, "pref_name": "2-PROPENOIC ACID, 3-PHENYL-, 1-METHYLETHYL ESTER", "inchikey": "RGACABDFLVLVCT-CMDGGOBGSA-N", "inchi": "InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+", "smiles": "CC(C)OC(=O)C=Cc1ccccc1"}, {"compound_id": 2320770, "pref_name": "FOSTEMSAVIR TROMETHAMINE", "inchikey": "RRGJSMBMTOKHTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N7O8P.C4H11NO3/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17;5-4(1-6,2-7)3-8/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38);6-8H,1-3,5H2", "smiles": "COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O.NC(CO)(CO)CO"}, {"compound_id": 3252601, "pref_name": "METHYL 3-CHLOROPROPIONATE", "inchikey": "GZGJIACHBCQSPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO2/c1-7-4(6)2-3-5/h2-3H2,1H3", "smiles": "COC(=O)CCCl"}, {"compound_id": 3433237, "pref_name": "(DIMETHOXYPHOSPHORYL)(PHENYL)METHYL 2-(2,4-DICHLOROPHENOXY)PROPANOATE", "inchikey": "NLTIPEYSNCOUNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19Cl2O6P/c1-12(25-16-10-9-14(19)11-15(16)20)17(21)26-18(27(22,23-2)24-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)C(C)Oc1ccc(Cl)cc1Cl)c2ccccc2"}, {"compound_id": 3459694, "pref_name": "1,4-BIS(10H-BENZO[B]PYRIDO[2,3-E][1,4]THIAZIN-10-YL]BUTANE", "inchikey": "VKAOFVUYCXKKRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N4S2/c1-3-11-21-19(9-1)29(25-23(31-21)13-7-15-27-25)17-5-6-18-30-20-10-2-4-12-22(20)32-24-14-8-16-28-26(24)30/h1-4,7-16H,5-6,17-18H2", "smiles": "C(CCN1c2ccccc2Sc3cccnc13)CN4c5ccccc5Sc6cccnc46"}, {"compound_id": 3235471, "pref_name": "O-(2,2-DICHLOROVINYL) O,O-DIMETHYLTHIOPHOSPHATE", "inchikey": "VQUPNPYNCGPGFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7Cl2O3PS/c1-7-10(11,8-2)9-3-4(5)6/h3H,1-2H3", "smiles": "S=P(OC=C(Cl)Cl)(OC)OC"}, {"compound_id": 3217188, "pref_name": "2-PROPANONE, 1-CYCLOHEXYL-", "inchikey": "UHBZEAPZATVYKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-8(10)7-9-5-3-2-4-6-9/h9H,2-7H2,1H3", "smiles": "CC(=O)CC1CCCCC1"}, {"compound_id": 3254676, "pref_name": "2,5-DIMETHOXYBENZYL ALCOHOL", "inchikey": "WGQMUABRZGUAOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5,10H,6H2,1-2H3", "smiles": "COc1cc(CO)c(OC)cc1"}, {"compound_id": 3236251, "pref_name": "N-(4-PHENOXYPHENYL)ACETAMIDE", "inchikey": "JIHOMPVYRSEHKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c1-11(16)15-12-7-9-14(10-8-12)17-13-5-3-2-4-6-13/h2-10H,1H3,(H,15,16)", "smiles": "CC(=Nc1ccc(cc1)Oc1ccccc1)O"}, {"compound_id": 3193740, "pref_name": "GLYCIDAMIDE", "inchikey": "FMAZQSYXRGRESX-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H5NO2/c4-3(5)2-1-6-2/h2H,1H2,(H2,4,5)/t2-/m0/s1", "smiles": "NC(=O)C1CO1"}, {"compound_id": 3432971, "pref_name": "KAEMPFEROL 3,4'-DI-O-BETA-D-GLUCOPYRANOSIDE", "inchikey": "CRHCCDOCWGWLSH-DEFKTLOSSA-N", "inchi": "InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-3-1-9(2-4-11)24-25(19(34)16-12(31)5-10(30)6-13(16)40-24)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1", "smiles": "OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3207115, "pref_name": "CYCLOHEXADIENE, 1-METHOXY-", "inchikey": "LNRUJSUKKBJFOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O/c1-8-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3", "smiles": "COC1=CC=CCC1"}, {"compound_id": 3224648, "pref_name": "OLEYL PHOSPHATE, POTASSIUM SALT", "inchikey": "NZPBRWXFHYMECG-UHFFFAOYSA-L", "inchi": "InChI=1S/C18H37O4P.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;;/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21);;/q;2*+1/p-2", "smiles": "[K+].[K+].CCCCCCCCC=CCCCCCCCCOP([O-])([O-])=O"}, {"compound_id": 3457419, "pref_name": "1-(2-(4-CHLOROPHENYL)-5-(2,5-DIMETHOXYSTYRYL)-1,3,4-OXADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "JWKMOVCTYOPMSG-IZZDOVSWSA-N", "inchi": "InChI=1S/C20H19ClN2O4/c1-13(24)23-20(14-4-7-16(21)8-5-14)27-19(22-23)11-6-15-12-17(25-2)9-10-18(15)26-3/h4-12,20H,1-3H3/b11-6+", "smiles": "COc1ccc(OC)c(\\C=C\\C2=NN(C(O2)c3ccc(Cl)cc3)C(=O)C)c1"}, {"compound_id": 3236645, "pref_name": "TRIS((DIMETHYLAMINO)METHYL)PHENOL", "inchikey": "CIPOCPJRYUFXLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H27N3O/c1-16(2)9-12-7-8-15(19)14(11-18(5)6)13(12)10-17(3)4/h7-8,19H,9-11H2,1-6H3", "smiles": "CN(C)Cc1c(CN(C)C)c(CN(C)C)c(O)cc1"}, {"compound_id": 3232396, "pref_name": "1,1-DIPHENYL-3-DIMETHYLAMINOBUTANE-1-OL", "inchikey": "WJUQNVPPDLPDQX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23NO/c1-15(19(2)3)14-18(20,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,20H,14H2,1-3H3", "smiles": "OC(C=1C=CC=CC1)(C=2C=CC=CC2)CC(N(C)C)C"}, {"compound_id": 3237689, "pref_name": "2,2',3,4,5,5',6-HEPTACHLOROBIPHENYL", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H", "smiles": "ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl"}, {"compound_id": 3238654, "pref_name": "3-BUTYLPHENOL", "inchikey": "MQSXUKPGWMJYBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-2-3-5-9-6-4-7-10(11)8-9/h4,6-8,11H,2-3,5H2,1H3", "smiles": "CCCCc1cc(O)ccc1"}, {"compound_id": 3453312, "pref_name": "2-CYANO-5-(DIMETHYLAMINO)-N-NONYL-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "JJOMGSXQYJTEEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H31N3OS2/c1-4-5-6-7-8-9-10-11-19-16(21)17(14-18)22-12-15(13-23-17)20(2)3/h15H,4-13H2,1-3H3,(H,19,21)", "smiles": "CCCCCCCCCNC(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 2126950, "pref_name": "HYPOCHLOROUS ACID", "inchikey": "QWPPOHNGKGFGJK-UHFFFAOYSA-N", "inchi": "InChI=1S/ClHO/c1-2/h2H", "smiles": "OCl"}, {"compound_id": 3446686, "pref_name": "7-(6-CHLORONICOTINOYLOXY)COUMARIN", "inchikey": "BJVRBXPDVKYCHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8ClNO4/c16-13-5-2-10(8-17-13)15(19)20-11-4-1-9-3-6-14(18)21-12(9)7-11/h1-8H", "smiles": "Clc1ccc(cn1)C(=O)Oc2ccc3C=CC(=O)Oc3c2"}, {"compound_id": 3248560, "pref_name": "3-ETHYL-8,11(OR 9,11)-DIMETHYL-2,4-DIOXASPIRO[5.5]UNDEC-8-ENE", "inchikey": "OIUVCPKUZFAQIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-4-12-14-8-13(9-15-12)7-10(2)5-6-11(13)3/h5,11-12H,4,6-9H2,1-3H3", "smiles": "CCC1OCC2(CO1)CC(=CCC2C)C"}, {"compound_id": 3206204, "pref_name": "4-[[4-(DIETHYLAMINO)PHENYL]IMINO]NAPHTHALEN-1(4H)-ONE", "inchikey": "GFZAEDHEVXNEEA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N2O/c1-3-22(4-2)16-11-9-15(10-12-16)21-19-13-14-20(23)18-8-6-5-7-17(18)19/h5-14H,3-4H2,1-2H3", "smiles": "O=C1C=CC(=NC2=CC=C(C=C2)N(CC)CC)C=3C=CC=CC13"}, {"compound_id": 3437775, "pref_name": "2-(2-NITROPHENYLIMINO)-5-(3-NITROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "UHBLEZPPLSIUPH-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H10N4O5S/c21-15-14(9-10-4-3-5-11(8-10)19(22)23)26-16(18-15)17-12-6-1-2-7-13(12)20(24)25/h1-9H,(H,17,18,21)/b14-9-", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\2/S\\C(=N\\c3ccccc3[N+](=O)[O-])\\NC2=O)c1"}, {"compound_id": 3446957, "pref_name": "N,1-DIMETHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "ZVFWHVWFTYVMBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14F3N3O2/c1-18-12(21)11-7-20(2)19-13(11)22-8-9-4-3-5-10(6-9)14(15,16)17/h3-7H,8H2,1-2H3,(H,18,21)", "smiles": "CNC(=O)c1cn(C)nc1OCc2cccc(c2)C(F)(F)F"}, {"compound_id": 3255763, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[1-METHOXY-3-(2-NITROIMIDAZOL-1-YL)PROPAN-2-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "AGTMQQNYEJNPKI-HHSHATBTSA-N", "inchi": "InChI=1S/C13H19N3O10/c1-24-5-6(4-15-3-2-14-13(15)16(22)23)25-12-9(19)7(17)8(18)10(26-12)11(20)21/h2-3,6-10,12,17-19H,4-5H2,1H3,(H,20,21)/t6?,7-,8-,9+,10-,12?/m0/s1", "smiles": "COCC(Cn1ccnc1N(=O)=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3209197, "pref_name": "HT-2 TOXIN", "inchikey": "PNKLMTPXERFKEN-ZIOSACBISA-N", "inchi": "InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22+/m0/s1", "smiles": "CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)COC(=O)C"}, {"compound_id": 3457992, "pref_name": "2'-HYDROXY-3,4,4',6'-TREISOPRENYLOXYCHALCONE", "inchikey": "MKOCLLGJHPGDCH-PKNBQFBNSA-N", "inchi": "InChI=1S/C34H42O6/c1-23(2)13-16-37-31-12-10-27(19-32(31)38-17-14-24(3)4)9-11-29(35)34-30(36)20-28(40-22-26(7)8)21-33(34)39-18-15-25(5)6/h9-15,19-22,36H,16-18H2,1-8H3/b11-9+", "smiles": "CC(=CCOc1ccc(\\C=C\\C(=O)c2c(O)cc(OC=C(C)C)cc2OCC=C(C)C)cc1OCC=C(C)C)C"}, {"compound_id": 3198474, "pref_name": "SILVER CHLORIDE", "inchikey": "HKZLPVFGJNLROG-UHFFFAOYSA-M", "inchi": "InChI=1/Ag.ClH/h;1H/q+1;/p-1", "smiles": "[Cl-].[Ag+]"}, {"compound_id": 3458058, "pref_name": "2-[2-{4-2'-(TETRAZOL-4-YL)-BIPHENYL}-PIPERAZIN-1-YL)ETHOXY]ETHANOL", "inchikey": "BFZFORGACSCNKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N6O2/c29-14-16-30-15-13-27-9-11-28(12-10-27)17-18-5-7-19(8-6-18)20-3-1-2-4-21(20)22-23-25-26-24-22/h1-8,29H,9-17H2,(H,23,24,25,26)", "smiles": "OCCOCCN1CCN(Cc2ccc(cc2)c3ccccc3c4nnn[nH]4)CC1"}, {"compound_id": 3457227, "pref_name": "(S)-ISOPROPYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)-4-METHYLPENTANOATE", "inchikey": "JXOYEZZKNXZHER-JCVNQNCUSA-N", "inchi": "InChI=1S/C18H24ClNO3/c1-12(2)11-16(18(22)23-13(3)4)20-17(21)10-7-14-5-8-15(19)9-6-14/h5-10,12-13,16H,11H2,1-4H3,(H,20,21)/b10-7+/t16-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)\\C=C\\c1ccc(Cl)cc1)C(=O)OC(C)C"}, {"compound_id": 3451884, "pref_name": "HEPTYLOXYMETHYL-3-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "HQYMLJAEMHFDNP-KRWCAOSLSA-N", "inchi": "InChI=1S/C14H22N2O2.ClH/c1-2-3-4-5-6-10-18-13-16-9-7-8-14(12-16)11-15-17;/h7-9,11-12H,2-6,10,13H2,1H3;1H/b15-11+;", "smiles": "[Cl-].CCCCCCCOC[n+]1cccc(\\C=N\\O)c1"}, {"compound_id": 3204382, "pref_name": "4-FLUORO-A-PROPYLBENZYL ALCOHOL", "inchikey": "IRZIMCQXZSILPU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13FO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,10,12H,2-3H2,1H3", "smiles": "FC1=CC=C(C=C1)C(O)CCC"}, {"compound_id": 3262401, "pref_name": "ETHYLENE GLYCOL", "inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2", "smiles": "OCCO"}, {"compound_id": 3245530, "pref_name": "SURONACRINE", "inchikey": "HERUZAOANPGYSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O/c23-18-12-6-11-17-19(18)20(15-9-4-5-10-16(15)22-17)21-13-14-7-2-1-3-8-14/h1-5,7-10,18,23H,6,11-13H2,(H,21,22)", "smiles": "OC1CCCc2nc3ccccc3c(NCc4ccccc4)c12"}, {"compound_id": 3438686, "pref_name": "2-[(3,4,5-TRIMETHOXYPHENYL)METHYL]-THIAZOLO[3,2-B]-1,2,4-TRIAZOLE-6-ACETIC ACID ETHYL ESTER", "inchikey": "ZSMFLIXHNKMCMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O5S/c1-5-26-16(22)9-12-10-27-18-19-15(20-21(12)18)8-11-6-13(23-2)17(25-4)14(7-11)24-3/h6-7,10H,5,8-9H2,1-4H3", "smiles": "CCOC(=O)Cc1csc2nc(Cc3cc(OC)c(OC)c(OC)c3)nn12"}, {"compound_id": 3438472, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 2,4-DICHLOROBENZOATE", "inchikey": "JNHAZFDZPNGYFT-PVXIVEMSSA-N", "inchi": "InChI=1S/C17H22Cl2O2/c1-10(2)13-6-4-11(3)8-16(13)21-17(20)14-7-5-12(18)9-15(14)19/h5,7,9-11,13,16H,4,6,8H2,1-3H3/t11-,13+,16-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccc(Cl)cc2Cl"}, {"compound_id": 3222204, "pref_name": "(S)-2-AMINO-N-(2-NAPHTHYL)PROPIONAMIDE", "inchikey": "RQHPADKWNYTHOH-VIFPVBQESA-N", "inchi": "InChI=1/C13H14N2O/c1-9(14)13(16)15-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,14H2,1H3,(H,15,16)", "smiles": "O=C(NC=1C=CC=2C=CC=CC2C1)C(N)C"}, {"compound_id": 3454795, "pref_name": "6-FLUORO-1,1-DIPROPYL-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "NYYAJSYCOHAZHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23F/c1-3-9-16(10-4-2)11-5-6-13-12-14(17)7-8-15(13)16/h7-8,12H,3-6,9-11H2,1-2H3", "smiles": "CCCC1(CCC)CCCc2cc(F)ccc12"}, {"compound_id": 3209949, "pref_name": "1-PROPENE, 1-BROMO-", "inchikey": "NNQDMQVWOWCVEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5Br/c1-2-3-4/h2-3H,1H3/b3-2+", "smiles": "C/C=C/Br"}, {"compound_id": 3220800, "pref_name": "DICYCLOHEXYL PEROXIDE", "inchikey": "FYLJKQFMQFOLSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2", "smiles": "C1CCC(CC1)OOC1CCCCC1"}, {"compound_id": 3237409, "pref_name": "6-AMINO-5-FORMAMIDO-1,3-DIMETHYLURACIL", "inchikey": "ZNDGAXCBZGSJGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N4O3/c1-10-5(8)4(9-3-12)6(13)11(2)7(10)14/h3H,8H2,1-2H3,(H,9,12)", "smiles": "Cn1c(N)c(NC=O)c(=O)n(C)c1=O"}, {"compound_id": 3454260, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-2-IODOBENZOHYDRAZIDE", "inchikey": "APOKTNFWHFJVHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19IN2O2/c1-18(2,3)21(17(23)14-11-7-8-12-15(14)19)20-16(22)13-9-5-4-6-10-13/h4-12H,1-3H3,(H,20,22)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c2ccccc2I"}, {"compound_id": 3249856, "pref_name": "BICYCLO[2.2.1]HEPT-5-EN-2-YLMETHYL BIS[(1,2,3,4,4A,5,8,8A-OCTAHYDRO-1,4:5,8-DIMETHANONAPHTHALEN-2-YL)METHYL] PHOSPHITE", "inchikey": "UFQSSUYAFFNWOS-UHFFFAOYSA-N", "inchi": "InChI=1/C34H45O3P/c1-2-19-7-18(1)8-26(19)15-35-38(36-16-27-11-24-13-29(27)33-22-5-3-20(9-22)31(24)33)37-17-28-12-25-14-30(28)34-23-6-4-21(10-23)32(25)34/h1-6,18-34H,7-17H2", "smiles": "O(P(OCC1CC2CC1C3C4C=CC(C4)C23)OCC5CC6CC5C7C8C=CC(C8)C67)CC9CC%10C=CC9C%10"}, {"compound_id": 3428939, "pref_name": "(S)-O-BENZYL-N-1-BENZYL-2-HYDROXY ETHYL CARBAMATE ", "inchikey": "WPOFMMJJCPZPAO-INIZCTEOSA-N", "inchi": "InChI=1S/C17H19NO3/c19-12-16(11-14-7-3-1-4-8-14)18-17(20)21-13-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,18,20)/t16-/m0/s1", "smiles": "OC[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2"}, {"compound_id": 3240964, "pref_name": "DIMETHYL SUCCINATE", "inchikey": "MUXOBHXGJLMRAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3", "smiles": "COC(=O)CCC(=O)OC"}, {"compound_id": 3427796, "pref_name": "1'-[4-[4-CHLOROPHENYL(METHYL)SULFONAMIDO]-3-(3,4-DICHLOROPHENYL)-(3S)-BUTYL]SPIRO[2,3-DIHYDROBENZO[B]THIOPHENE-1-OXIDE-3,4'-(HEXAHYDROPYRIDINE)] ", "inchikey": "NCQZTUCLQGWATO-JEDURFTISA-N", "inchi": "InChI=1S/C29H31Cl3N2O3S2/c1-33(39(36,37)24-9-7-23(30)8-10-24)19-22(21-6-11-26(31)27(32)18-21)12-15-34-16-13-29(14-17-34)20-38(35)28-5-3-2-4-25(28)29/h2-11,18,22H,12-17,19-20H2,1H3/t22-,38?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5ccc(Cl)cc5"}, {"compound_id": 3243246, "pref_name": "ETHYLDINITROBENZENE", "inchikey": "WQXMSGBLGDVBJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O4/c1-2-6-4-3-5-7(9(11)12)8(6)10(13)14/h3-5H,2H2,1H3", "smiles": "CCc1c(c(ccc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3211293, "pref_name": "5-DECENEDIOIC ACID", "inchikey": "WAGQZQAZCIOEDU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-2H,3-8H2,(H,11,12)(H,13,14)", "smiles": "O=C(O)CCCC=CCCCC(=O)O"}, {"compound_id": 3235102, "pref_name": "2-ACETAMIDO-3,4,6-TRI-O-ACETYL-2-DEOXY-A-D-GLUCOPYRANOSYL CHLORIDE", "inchikey": "NAYYKQAWUWXLPD-KSTCHIGDSA-N", "inchi": "InChI=1/C14H20ClNO8/c1-6(17)16-11-13(23-9(4)20)12(22-8(3)19)10(24-14(11)15)5-21-7(2)18/h10-14H,5H2,1-4H3,(H,16,17)", "smiles": "O=C(OCC1OC(Cl)C(NC(=O)C)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3447432, "pref_name": "(E/Z)-(2-((3-FLUOROPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "VRJZNNBVYCINIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN2O3/c1-22-21-18(17-9-10-24-20-17)16-8-3-2-5-13(16)12-23-15-7-4-6-14(19)11-15/h2-11H,12H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3cccc(F)c3"}, {"compound_id": 3222477, "pref_name": "ETHYL 4-OXO-4-PHENYLBUTYRATE", "inchikey": "BRUOEHVDTAORQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "smiles": "CCOC(=O)CCC(=O)c1ccccc1"}, {"compound_id": 3444542, "pref_name": "3-BENZYL-2-[N'-(1-ETHYL-PROPYLIDENE)-HYDRAZINO]-3H-QUINAZOLIN-4-ONE", "inchikey": "BHVDSRBBVKKLBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O/c1-3-16(4-2)22-23-20-21-18-13-9-8-12-17(18)19(25)24(20)14-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3,(H,21,23)", "smiles": "CCC(=NNC1=Nc2ccccc2C(=O)N1Cc3ccccc3)CC"}, {"compound_id": 3254593, "pref_name": "METHYL PHOXIM", "inchikey": "QQVNWNVUGXNUJN-BENRWUELSA-N", "inchi": 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"inchi": "InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)", "smiles": "NCc1nc2ccccc2[nH]1"}, {"compound_id": 3254228, "pref_name": "ETHYL-2-METHYL ACETOACETATE", "inchikey": "FNENWZWNOPCZGK-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3/t5-/m0/s1", "smiles": "CCOC(=O)C(C)C(=O)C"}, {"compound_id": 3237284, "pref_name": "METHYLUMBELLIFERYL-BETA-D-XYLOSIDE", "inchikey": "JWIYLOHVJDJZOQ-KAOXEZKKSA-N", "inchi": "InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15+/m1/s1", "smiles": "Cc1cc(=O)oc2c1ccc(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c2"}, {"compound_id": 3215664, "pref_name": "1H-IMIDAZOLE-1-ETHANOL, 2-HEXYL-4,5-DIHYDRO-", "inchikey": "WXHNLQJZJOWHJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2O/c1-2-3-4-5-6-11-12-7-8-13(11)9-10-14/h14H,2-10H2,1H3", "smiles": "CCCCCCC1=NCCN1CCO"}, {"compound_id": 3230270, "pref_name": "6-METHYLPICOLINIC ACID-THIOAMIDE", "inchikey": "USBNVICEAWQVGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2S/c1-5-3-2-4-6(9-5)7(8)10/h2-4H,1H3,(H2,8,10)", "smiles": "Cc1cccc(n1)C(=S)N"}, {"compound_id": 3445106, "pref_name": "2-(1H-INDOL-3-YL)ETHYL 4-CHLORO-3-NITROBENZOATE", "inchikey": "RCQXAYFQJXDOPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O4/c18-14-6-5-11(9-16(14)20(22)23)17(21)24-8-7-12-10-19-15-4-2-1-3-13(12)15/h1-6,9-10,19H,7-8H2", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)C(=O)OCCc2c[nH]c3ccccc23"}, {"compound_id": 3251858, "pref_name": "TRIPENTYL PHOSPHATE", "inchikey": "QJAVUVZBMMXBRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33O4P/c1-4-7-10-13-17-20(16,18-14-11-8-5-2)19-15-12-9-6-3/h4-15H2,1-3H3", "smiles": "CCCCCOP(=O)(OCCCCC)OCCCCC"}, {"compound_id": 3206465, "pref_name": "TILMICOSIN", "inchikey": "JTSDBFGMPLKDCD-XVFHVFLVSA-N", "inchi": "InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1", "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC"}, {"compound_id": 3261910, "pref_name": "6-AMINO-5-[(4-ANILINOSULFONYLPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "XPOZNKGQILTOKO-UHFFFAOYSA-N", "inchi": "InChI=1/C22H18N4O6S2/c23-19-11-6-14-12-18(34(30,31)32)13-20(27)21(14)22(19)25-24-15-7-9-17(10-8-15)33(28,29)26-16-4-2-1-3-5-16/h1-13,26-27H,23H2,(H,30,31,32)", "smiles": "O=S(=O)(O)C1=CC(O)=C2C(C=CC(N)=C2N=NC3=CC=C(C=C3)S(=O)(=O)NC=4C=CC=CC4)=C1"}, {"compound_id": 3459928, "pref_name": "1-[2-(10BETA-DIHYDROARTEMISININOXY)ETHYL]-3-[4-(TRIFUOROMETHYL)PHENYL)]UREA", "inchikey": "VXEKTUOUXGSHDW-YOGGEQNGSA-N", "inchi": "InChI=1S/C25H33F3N2O6/c1-14-4-9-19-15(2)20(33-21-24(19)18(14)10-11-23(3,34-21)35-36-24)32-13-12-29-22(31)30-17-7-5-16(6-8-17)25(26,27)28/h5-8,14-15,18-21H,4,9-13H2,1-3H3,(H2,29,30,31)/t14-,15-,18+,19+,20+,21-,23-,24-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCNC(=O)Nc3ccc(cc3)C(F)(F)F)O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5"}, {"compound_id": 3243956, "pref_name": "CYCLODECANONE", "inchikey": "SXOZDDAFVJANJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c11-10-8-6-4-2-1-3-5-7-9-10/h1-9H2", "smiles": "O=C1CCCCCCCCC1"}, {"compound_id": 3448302, "pref_name": "2-((4-CHLOROPHENOXY)METHYL)-5-(6-CHLOROPYRIDIN-3-YL)-1,3,4-OXADIAZOLE", "inchikey": "ITKTYOVDEMFXEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2N3O2/c15-10-2-4-11(5-3-10)20-8-13-18-19-14(21-13)9-1-6-12(16)17-7-9/h1-7H,8H2", "smiles": "Clc1ccc(OCc2oc(nn2)c3ccc(Cl)nc3)cc1"}, {"compound_id": 3217705, "pref_name": "BENZAMIDE, 2,2'-DITHIOBIS[N-METHYL-", "inchikey": "JEVCLNJEBFWVPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2S2/c1-17-15(19)11-7-3-5-9-13(11)21-22-14-10-6-4-8-12(14)16(20)18-2/h3-10H,1-2H3,(H,17,19)(H,18,20)", "smiles": "CNC(=O)c1ccccc1SSc1ccccc1C(=O)NC"}, {"compound_id": 3428391, "pref_name": "5-(4-(2-(1-(BIPHENYL-3-YL)ETHYLIDENEAMINOOXY)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "YNCLTBZLTCIELL-MTDXEUNCSA-N", "inchi": "InChI=1S/C26H24N2O4S/c1-18(21-8-5-9-22(17-21)20-6-3-2-4-7-20)28-32-15-14-31-23-12-10-19(11-13-23)16-24-25(29)27-26(30)33-24/h2-13,17,24H,14-16H2,1H3,(H,27,29,30)/b28-18+", "smiles": "C\\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\\c3cccc(c3)c4ccccc4"}, {"compound_id": 3197629, "pref_name": "[BIS[(3-PHENYLALLYL)OXY]METHYL]VINYLBENZENE", "inchikey": "SEFQOXAMNBWQDZ-JYFOCSDGSA-N", "inchi": "InChI=1/C27H26O2/c1-23(26-19-9-4-10-20-26)27(28-21-11-17-24-13-5-2-6-14-24)29-22-12-18-25-15-7-3-8-16-25/h2-20,27H,1,21-22H2", "smiles": "O(CC=CC=1C=CC=CC1)C(OCC=CC=2C=CC=CC2)C(=C)C=3C=CC=CC3"}, {"compound_id": 3443522, "pref_name": "4-CHLORO-3-NITROBENZOIC ACID", "inchikey": "DFXQXFGFOLXAPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)", "smiles": "OC(=O)c1ccc(Cl)c(c1)[N+](=O)[O-]"}, {"compound_id": 3440994, "pref_name": "(Z)-5-(BENZO[D][1,3]DIOXOL-4-YLMETHYLENE)-3-(4-BROMOBENZYL)FURAN-2(5H)-ONE", "inchikey": "SHAZDIWDHBEEEZ-SXGWCWSVSA-N", "inchi": "InChI=1S/C19H13BrO4/c20-15-6-4-12(5-7-15)8-14-10-16(24-19(14)21)9-13-2-1-3-17-18(13)23-11-22-17/h1-7,9-10H,8,11H2/b16-9-", "smiles": "Brc1ccc(CC2=C\\C(=C\\c3cccc4OCOc34)\\OC2=O)cc1"}, {"compound_id": 3434518, "pref_name": "N'-TERT-BUTYL-N'-(4-CHLOROBENZOYL)-2,4-DIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "FWSXXZYOPVMHGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClN2O3/c1-13-12-18-14(2)17(10-11-19(18)28-13)20(26)24-25(22(3,4)5)21(27)15-6-8-16(23)9-7-15/h6-11,13H,12H2,1-5H3,(H,24,26)", "smiles": "CC1Cc2c(C)c(ccc2O1)C(=O)NN(C(=O)c3ccc(Cl)cc3)C(C)(C)C"}, {"compound_id": 3433780, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-(4-CHLOROPHENYLAMINO)-2-OXOACETATE", "inchikey": "XGXXWKRJMLSNNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11BrCl2F3N3O3/c22-16-15(9-28)17(11-1-3-12(23)4-2-11)30(18(16)21(25,26)27)10-33-20(32)19(31)29-14-7-5-13(24)6-8-14/h1-8H,10H2,(H,29,31)", "smiles": "FC(F)(F)c1c(Br)c(C#N)c(c2ccc(Cl)cc2)n1COC(=O)C(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3227788, "pref_name": "ISOPENTYL OLEATE", "inchikey": "PHUSOTFVZQDLMC-QXMHVHEDSA-N", "inchi": "InChI=1/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3", "smiles": "O=C(OCCC(C)C)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3220186, "pref_name": "1-(1-OXO-2,3,3A,4,5,6,7,7A-OCTAHYDRO-1-BENZOTHIOPHEN-2-YL)ETHANOL", "inchikey": "IWTQTBVQUABYQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2S/c1-7(11)10-6-8-4-2-3-5-9(8)13(10)12/h7-11H,2-6H2,1H3", "smiles": "CC(C1CC2CCCCC2S1=O)O"}, {"compound_id": 3214365, "pref_name": "4,4'-BIS(DIMETHYLAMINO)BENZHYDROL", "inchikey": "YLZSIUVOIFJGQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12,17,20H,1-4H3", "smiles": "CN(C)c1ccc(cc1)C(O)c1ccc(cc1)N(C)C"}, {"compound_id": 3450883, "pref_name": "N-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYL]-N'-(4-CHLORO-6-METHOXYPYRIMIDIN-2-YL)THIOUREA", "inchikey": "FAAZTHILPSHEEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl3N5O3S/c1-7-13(14(25-28-7)9-4-3-8(18)5-10(9)19)15(26)23-17(29)24-16-21-11(20)6-12(22-16)27-2/h3-6H,1-2H3,(H2,21,22,23,24,26,29)", "smiles": "COc1cc(Cl)nc(NC(=S)NC(=O)c2c(C)onc2c3ccc(Cl)cc3Cl)n1"}, {"compound_id": 3253883, "pref_name": "PIRNABIN", "inchikey": "AADNQNOXNWEYHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O3/c1-11-6-7-15-14(8-11)18-16(21-13(3)20)9-12(2)10-17(18)22-19(15,4)5/h9-11H,6-8H2,1-5H3", "smiles": "CC1CCC2=C(C1)c3c(OC(C)=O)cc(C)cc3OC2(C)C"}, {"compound_id": 3450396, "pref_name": "3-(2-CHLOROPYRIDIN-4-YL)-N-(3,4-DIMETHOXYPHENETHYL)-3-(2,4-DIMETHYLPHENYL)ACRYLAMIDE", "inchikey": "XNWAFDZXOZEUPH-CJLVFECKSA-N", "inchi": "InChI=1S/C26H27ClN2O3/c1-17-5-7-21(18(2)13-17)22(20-10-12-28-25(27)15-20)16-26(30)29-11-9-19-6-8-23(31-3)24(14-19)32-4/h5-8,10,12-16H,9,11H2,1-4H3,(H,29,30)/b22-16+", "smiles": "COc1ccc(CCNC(=O)\\C=C(/c2ccnc(Cl)c2)\\c3ccc(C)cc3C)cc1OC"}, {"compound_id": 3237381, "pref_name": "NAPSAGATRAN", "inchikey": "BYDKEYCXCIVOOV-UGNFMNBCSA-N", "inchi": "InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)/t17?,22-/m0/s1", "smiles": "NC(=N)N1CCCC(CNC(=O)C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C4CC4)C1"}, {"compound_id": 3244833, "pref_name": "NONAFLUOROBUTYLEPOXIDE", "inchikey": "QHHCBVYZWRKFLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3F9O/c7-3(8,2-1-16-2)4(9,10)5(11,12)6(13,14)15/h2H,1H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CO1"}, {"compound_id": 2127628, "pref_name": "OPIPRAMOL", "inchikey": "YNZFUWZUGRBMHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2", "smiles": "OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1"}, {"compound_id": 3217645, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 4,5,6,7-TETRACHLORO-2-CYCLOHEPTYL-", "inchikey": "LDTIOTLLBPWEAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl4NO2/c16-10-8-9(11(17)13(19)12(10)18)15(22)20(14(8)21)7-5-3-1-2-4-6-7/h7H,1-6H2", "smiles": "Clc1c(Cl)c(Cl)c(Cl)c2c1C(=O)N(C1CCCCCC1)C2=O"}, {"compound_id": 3220278, "pref_name": "CUMIDINE", "inchikey": "LRTFPLFDLJYEKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3", "smiles": "CC(C)C1=CC=C(N)C=C1"}, {"compound_id": 3210854, "pref_name": "3-HEPTENE, 3,5,5-TRIMETHYL-", "inchikey": "LREOTMWEDRBPMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20/c1-6-9(3)8-10(4,5)7-2/h8H,6-7H2,1-5H3/b9-8+", "smiles": "CC/C(=C/C(C)(C)CC)/C"}, {"compound_id": 3209835, "pref_name": "2-HYDROXYETHYLMESITYLENE", "inchikey": "FQZPTDPHVFTOSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7,12H,4-5H2,1-3H3", "smiles": "Cc1cc(C)c(CCO)c(C)c1"}, {"compound_id": 3250787, "pref_name": "PREGN-5-EN-20-ON-3B-YL SULFURATE", "inchikey": "DIJBBUIOWGGQOP-OZIWPBGVSA-N", "inchi": "InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15?,16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O"}, {"compound_id": 3430606, "pref_name": "4-(3'-CHLOROPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID", "inchikey": "FXSVJSIAKNIGOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN4O2/c20-12-5-4-6-13(9-12)23-17-15-11-22-24(14-7-2-1-3-8-14)18(15)21-10-16(17)19(25)26/h1-11H,(H,21,23)(H,25,26)", "smiles": "OC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4cccc(Cl)c4"}, {"compound_id": 3247442, "pref_name": "3,3P-DIHYDROXYFLAVONE", "inchikey": "QZESEGHSLFKZIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-10-5-3-4-9(8-10)15-14(18)13(17)11-6-1-2-7-12(11)19-15/h1-8,16,18H", "smiles": "c1ccc2c(c1)c(=O)c(c(c1cccc(c1)O)o2)O"}, {"compound_id": 3257775, "pref_name": "METHYL ({[(1Z)-1-(2-AMINO-1,3-THIAZOL-4-YL)-2-(1,3-BENZOTHIAZOL-2-YLSULFANYL)-2-OXOETHYLIDENE]AMINO}OXY)ACETATE", "inchikey": "OAMJLTUHASKYSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4O4S3/c1-22-11(20)6-23-19-12(9-7-24-14(16)17-9)13(21)26-15-18-8-4-2-3-5-10(8)25-15/h2-5,7H,6H2,1H3,(H2,16,17)", "smiles": "COC(=O)CON=C(C(=O)Sc1nc2ccccc2s1)c1csc(N)n1"}, {"compound_id": 3247561, "pref_name": "3-PYRIDINECARBONITRILE, 5-[(3-CHLOROPHENYL)AZO]-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXO-1-(PHENYLAMINO)-", "inchikey": "VUUPJZOMEVYEJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClN5O2/c1-12-16(11-21)18(26)25(24-14-7-3-2-4-8-14)19(27)17(12)23-22-15-9-5-6-13(20)10-15/h2-10,22,24H,1H3/b23-17+", "smiles": "CC1=C(C#N)C(=O)N(Nc2ccccc2)C(=O)/C/1=N/Nc1cc(Cl)ccc1"}, {"compound_id": 3224312, "pref_name": "3-PROPYLPENTANE-2,4-DIONE", "inchikey": "AQGSZYZZVTYOMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-4-5-8(6(2)9)7(3)10/h8H,4-5H2,1-3H3", "smiles": "CCCC(C(=O)C)C(=O)C"}, {"compound_id": 3250127, "pref_name": "7-AMINO-3-(DIETHYLAMINO)-2-METHYLPHENOXAZIN-5-IUM CHLORIDE", "inchikey": "ZFXFGZCHDHIYSQ-UHFFFAOYSA-M", "inchi": "InChI=1/C17H20N3O.ClH/c1-4-20(5-2)15-10-17-14(8-11(15)3)19-13-7-6-12(18)9-16(13)21-17;/h6-10H,4-5,18H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].N1=C2C=CC(N)=CC2=[O+]C3=CC(=C(C=C13)C)N(CC)CC"}, {"compound_id": 3444423, "pref_name": "(S)-METHYL 6-AMINO-2-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ACETAMIDO)HEXANOATE", "inchikey": "GUOZHAIHGLWYBY-JTQLQIEISA-N", "inchi": "InChI=1S/C13H21N5O5/c1-9-15-7-12(18(21)22)17(9)8-11(19)16-10(13(20)23-2)5-3-4-6-14/h7,10H,3-6,8,14H2,1-2H3,(H,16,19)/t10-/m0/s1", "smiles": "COC(=O)[C@H](CCCCN)NC(=O)Cn1c(C)ncc1[N+](=O)[O-]"}, {"compound_id": 3201604, "pref_name": "2,3',4,4'-TETRABROMOBIPHENYL", "inchikey": "CGYRDNFKEDHHMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6H", "smiles": "BrC1=CC=C(C(Br)=C1)C1=CC=C(Br)C(Br)=C1;Brc1ccc(c(Br)c1)c2ccc(Br)c(Br)c2"}, {"compound_id": 3454996, "pref_name": "3-CHLORO-N1-(4-CHLORO-2-METHYLPHENYL)-N2-ISOPROPYLPHTHALAMIDE", "inchikey": "BJNMMTUPOQHPTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N2O2/c1-10(2)21-18(24)16-13(5-4-6-14(16)20)17(23)22-15-8-7-12(19)9-11(15)3/h4-10H,1-3H3,(H,21,24)(H,22,23)", "smiles": "CC(C)NC(=O)c1c(Cl)cccc1C(=O)Nc2ccc(Cl)cc2C"}, {"compound_id": 3256515, "pref_name": "1-HEXADECANETHIOL", "inchikey": "ORTRWBYBJVGVQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCCCS"}, {"compound_id": 3229150, "pref_name": "3,6,9,12,15-PENTAOXAHENTRIACONTAN-1-OL", "inchikey": "CJZQCJWPIYNMQG-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3446268, "pref_name": "2-(4-(2-AMINO-6-(4-CHLOROPHENYL)PYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE5,5-DIOXIDE", "inchikey": "IQRJJBPCPSWOKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21ClN6O2S/c1-16-26-25(21-5-3-4-6-24(21)37(35,36)33(26)2)32-34(16)20-13-9-18(10-14-20)23-15-22(30-27(29)31-23)17-7-11-19(28)12-8-17/h3-15H,1-2H3,(H2,29,30,31)", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)c5cc(nc(N)n5)c6ccc(Cl)cc6"}, {"compound_id": 3201420, "pref_name": "2,6,6,7,8,8-HEXAMETHYLDECAHYDRO-2H-INDENO[4,5-B]FURAN", "inchikey": "YFHKETGXYQOMGB-UHFFFAOYNA-N", "inchi": "InChI=1S/C17H30O/c1-10-9-12-7-8-13-14(15(12)18-10)17(5,6)11(2)16(13,3)4/h10-15H,7-9H2,1-6H3/t10-,11+,12+,13-,14-,15+/m1/s1", "smiles": "CC1CC2CCC3C(C2O1)C(C)(C)C(C)C3(C)C"}, {"compound_id": 3196829, "pref_name": "ACETYL IODIDE", "inchikey": "LEKJTGQWLAUGQA-UHFFFAOYSA-N", "inchi": "InChI=1/C2H3IO/c1-2(3)4/h1H3", "smiles": "CC(=O)I"}, {"compound_id": 3228065, "pref_name": "N[4(14BENZDIOXAN6YL)2THIAZOLYL]OXAMIC ACID", "inchikey": "VKPNJGFKWYNJJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O5S/c16-11(12(17)18)15-13-14-8(6-21-13)7-1-2-9-10(5-7)20-4-3-19-9/h1-2,5-6H,3-4H2,(H,17,18)(H,14,15,16)", "smiles": "OC(=O)C(=O)Nc1scc(n1)c2ccc3OCCOc3c2"}, {"compound_id": 3245822, "pref_name": "P-CRESOL, 3,5-DINITRO-", "inchikey": "HTAMNOAYOHLVPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O5/c1-4-6(8(11)12)2-5(10)3-7(4)9(13)14/h2-3,10H,1H3", "smiles": "Cc1c(cc(O)cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3241994, "pref_name": "2,2'-BIIMIDAZOLE", "inchikey": "AZUHIVLOSAPWDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H,(H,7,8)(H,9,10)", "smiles": "[nH]1ccnc1c1ncc[nH]1"}, {"compound_id": 3251016, "pref_name": "ENTSUFON SODIUM", "inchikey": "FCZYGJBVLGLYQU-UHFFFAOYSA-M", "inchi": "InChI=1/C20H34O6S.Na/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)26-13-12-24-10-11-25-14-15-27(21,22)23;/h6-9H,10-16H2,1-5H3,(H,21,22,23);/q;+1/p-1", "smiles": "[Na+].CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCS(=O)(=O)[O-])cc1"}, {"compound_id": 3247966, "pref_name": "(2S)-1-(1,3-BENZODIOXOL-5-YL)-N-METHYL-2-BUTANAMINE", "inchikey": "USWVWJSAJAEEHQ-JTQLQIEISA-N", "inchi": "InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3/t10-/m0/s1", "smiles": "CC[C@@H](Cc1ccc2c(c1)OCO2)NC"}, {"compound_id": 3250351, "pref_name": "(R)-BUTAN-2-OL", "inchikey": "BTANRVKWQNVYAZ-SCSAIBSYSA-N", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1", "smiles": "CC[C@@H](C)O"}, {"compound_id": 3205137, "pref_name": "VENLAFAXINE MET 26 -600", "inchikey": "ZQNTZVZNBSPDGQ-RRKYIATISA-N", "inchi": "InChI=1S/C27H44N4O9S/c1-31(2)15-20(26(38)10-5-4-6-11-26)27(39)12-9-17(40-3)13-21(27)41-16-19(24(35)29-14-23(33)34)30-22(32)8-7-18(28)25(36)37/h9,12-13,18-21,38-39H,4-8,10-11,14-16,28H2,1-3H3,(H,29,35)(H,30,32)(H,33,34)(H,36,37)/t18?,19?,20?,21-,27?/m0/s1", "smiles": "OC1(CCCCC1)C(CN(C)C)C2(O)C=CC(OC)=C[C@@H]2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O"}, {"compound_id": 3203201, "pref_name": "2,5-DIMETHYLPIPERAZINE", "inchikey": "NSMWYRLQHIXVAP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14N2/c1-5-3-8-6(2)4-7-5/h5-8H,3-4H2,1-2H3", "smiles": "N1CC(NCC1C)C"}, {"compound_id": 3219467, "pref_name": "METHYL [4-(ALLYLOXY)-3-CHLOROPHENYL]ACETATE", "inchikey": "ZBTFQAXTOBDXRA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13ClO3/c1-3-6-16-11-5-4-9(7-10(11)13)8-12(14)15-2/h3-5,7H,1,6,8H2,2H3", "smiles": "O=C(OC)CC1=CC=C(OCC=C)C(Cl)=C1"}, {"compound_id": 3443307, "pref_name": "2-[N-(5-CHLOROBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "AKOCLNVVJFFNET-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN5O2S/c20-13-3-4-16-15(12-13)22-19(28-16)23-17-14(2-1-5-21-17)18(27)25-8-6-24(7-9-25)10-11-26/h1-5,12,26H,6-11H2,(H,21,22,23)", "smiles": "OCCN1CCN(CC1)C(=O)c2cccnc2Nc3nc4cc(Cl)ccc4s3"}, {"compound_id": 3252745, "pref_name": "ODAPIPAM", "inchikey": "SKMVRXPBCSTNKE-MRXNPFEDSA-N", "inchi": "InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3/t16-/m1/s1", "smiles": "CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c3cccc4CCOc34"}, {"compound_id": 3433127, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-O-TOLYLETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "GKVSHYHKQKRDBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29ClN4O2S/c1-16-9-7-8-12-21(16)23(25(32)28-19-10-5-4-6-11-19)31(20-14-13-17(2)22(27)15-20)26(33)24-18(3)29-30-34-24/h7-9,12-15,19,23H,4-6,10-11H2,1-3H3,(H,28,32)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3ccccc3C)C(=O)c4snnc4C"}, {"compound_id": 3256079, "pref_name": "TEREPHTHALAMIDINE", "inchikey": "VQQQRERMPYGZGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N8/c1-29-21(25)15-7-11-19(12-8-15)31-23(27)17-3-5-18(6-4-17)24(28)32-20-13-9-16(10-14-20)22(26)30-2/h3-14H,1-2H3,(H2,25,29)(H2,26,30)(H2,27,31)(H2,28,32)", "smiles": "[H+].[H+].[H+].[H+].[Cl-].[Cl-].[Cl-].[Cl-].CN=C(N)c1ccc(cc1)N=C(N)c2ccc(cc2)C(N)=Nc3ccc(cc3)C(N)=NC"}, {"compound_id": 3459948, "pref_name": "N-(4-(N-((3-(2-CHLOROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "RFODRXOZGGFPPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19ClN4O4S/c1-15(29)26-16-10-12-17(13-11-16)33(31,32)25-14-22-27-20-8-4-2-6-18(20)23(30)28(22)21-9-5-3-7-19(21)24/h2-13,25H,14H2,1H3,(H,26,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccccc4Cl"}, {"compound_id": 3215531, "pref_name": "PHENYLOCTADECANOIC ACID", "inchikey": "MKJHXLKVZNDNDB-UHFFFAOYSA-N", "inchi": "InChI=1/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)22-19-16-15-17-20-22/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,25,26)", "smiles": "O=C(O)C(C=1C=CC=CC1)CCCCCCCCCCCCCCCC"}, {"compound_id": 3206083, "pref_name": "D-GLUCITOL DISTEARATE", "inchikey": "MZIPZRNJUJLPSS-FOGKZQIUSA-N", "inchi": "InChI=1/C42H82O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)49-36-38(42(48)41(47)37(44)35-43)50-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-44,47-48H,3-36H2,1-2H3", "smiles": "O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)C(O)C(O)C(O)CO)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3194129, "pref_name": "NEBOGLAMINE (NEBOSTINEL)", "inchikey": "VCRGLZYPNNAVRP-JTQLQIEISA-N", "inchi": "InChI=1S/C13H24N2O3/c1-13(2)7-5-9(6-8-13)15-12(18)10(14)3-4-11(16)17/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1", "smiles": "CC1(C)CCC(CC1)NC(=O)[C@@H](N)CCC(O)=O"}, {"compound_id": 3431584, "pref_name": "2BETA,3BETA,4BETA,TRIHYDROXYCELARBICO", "inchikey": "VUXZIMAQBPJZQB-YIBJYTJTSA-N", "inchi": "InChI=1S/C33H38O11/c1-18(34)40-24-25(36)32(6,39)33-26(41-19(2)35)22(30(3,4)44-33)17-23(42-28(37)20-13-9-7-10-14-20)31(33,5)27(24)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24-,25+,26-,27+,31-,32+,33-/m1/s1", "smiles": "CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c5ccccc5)[C@H]3OC(=O)C"}, {"compound_id": 3442265, "pref_name": "(E)-3-(4-CHLORO-5-(3-CHLOROALLYLOXY)-2-FLUOROPHENYL)-7-METHYL-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(7H)-ONE", "inchikey": "VTLUAKOGBXCCDI-NSCUHMNNSA-N", "inchi": "InChI=1S/C14H10Cl2FN5O2/c1-21-13-8(7-18-21)14(23)22(20-19-13)11-6-12(24-4-2-3-15)9(16)5-10(11)17/h2-3,5-7H,4H2,1H3/b3-2+", "smiles": "Cn1ncc2C(=O)N(N=Nc12)c3cc(OC\\C=C\\Cl)c(Cl)cc3F"}, {"compound_id": 3456292, "pref_name": "2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)-N-HYDROXYPROPANAMIDE", "inchikey": "YNKQCIFRPIJGEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12Cl2N2O4/c1-8(13(19)18-20)21-10-2-4-11(5-3-10)22-14-12(16)6-9(15)7-17-14/h2-8,20H,1H3,(H,18,19)", "smiles": "CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)NO"}, {"compound_id": 3460336, "pref_name": "3-(3-BENZYL-4-(4-BROMOPHENYL)THIAZOL-2(3H)-YLIDENEAMINO)-2,5-DIMETHYL-4-OXO-3,4-DIHYDROTHIENO-[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "GRPQKFSOHJOVGL-GNVQSUKOSA-N", "inchi": "InChI=1S/C25H20BrN5O2S2/c1-14-20-23(35-21(14)22(27)32)28-15(2)31(24(20)33)29-25-30(12-16-6-4-3-5-7-16)19(13-34-25)17-8-10-18(26)11-9-17/h3-11,13H,12H2,1-2H3,(H2,27,32)/b29-25-", "smiles": "CC1=Nc2sc(C(=O)N)c(C)c2C(=O)N1\\N=C\\3/SC=C(N3Cc4ccccc4)c5ccc(Br)cc5"}, {"compound_id": 3447139, "pref_name": "RS-TRANS-N-(4-ACETAMIDOBENZYL)-4-CHLORO-N-ISOBUTYLPENT-2-ENAMIDE ", "inchikey": "YFDGRYHMFNNHAA-BJMVGYQFSA-N", "inchi": "InChI=1S/C18H25ClN2O2/c1-13(2)11-21(18(23)10-5-14(3)19)12-16-6-8-17(9-7-16)20-15(4)22/h5-10,13-14H,11-12H2,1-4H3,(H,20,22)/b10-5+", "smiles": "CC(C)CN(Cc1ccc(NC(=O)C)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 2124673, "pref_name": "MIDAZOLAM", "inchikey": "DDLIGBOFAVUZHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3", "smiles": "Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2"}, {"compound_id": 3193670, "pref_name": "26-HYDROXY-3,6,9,12,15,18,21,24-OCTAOXAHEXACOSYL TETRADECANOATE", "inchikey": "OFBQHRRCZCZEJS-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCC"}, {"compound_id": 3256569, "pref_name": "PHENOL, 2-(2H-BENZOTRIAZOL-2-YL)-6-(1-METHYL-1-PHENYLETHYL)-4-(1,1,3,3-TETRAMETHYLBUTYL)-", "inchikey": "UZUNCLSDTUBVCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H35N3O/c1-27(2,3)19-28(4,5)21-17-22(29(6,7)20-13-9-8-10-14-20)26(33)25(18-21)32-30-23-15-11-12-16-24(23)31-32/h8-18,33H,19H2,1-7H3", "smiles": "CC(C)(C)CC(C)(C)c1cc(c(O)c(c1)C(C)(C)c1ccccc1)-n1nc2ccccc2n1"}, {"compound_id": 3225165, "pref_name": "1,4-DICHLORO-2-BUTYNE", "inchikey": "RCHDLEVSZBOHOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Cl2/c5-3-1-2-4-6/h3-4H2", "smiles": "ClCC#CCCl"}, {"compound_id": 3237877, "pref_name": "3,6,9,12,15,18,21-HEPTAOXAHENTRIACONTAN-1-OL", "inchikey": "DBJKLTWHVHVYJV-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3195772, "pref_name": "AMINES, C18 SATURATED 1 EO", "inchikey": "XGKSCJRPYZHSLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h2-21H2,1H3", "smiles": "NCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3253561, "pref_name": "3,6,9,12-TETRAOXAOCTADECAN-1-OL, DIHYDROGEN PHOSPHATE", "inchikey": "ZCJFTNUEUAISRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H31O8P/c1-2-3-4-5-6-18-7-8-19-9-10-20-11-12-21-13-14-22-23(15,16)17/h2-14H2,1H3,(H2,15,16,17)", "smiles": "CCCCCCOCCOCCOCCOCCOP(=O)(O)O"}, {"compound_id": 3225264, "pref_name": "2-(2-HYDROXYETHYL)PIPERIDINE-1-CARBALDEHYDE", "inchikey": "UDCBJPFHVLCUHM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO2/c10-6-4-8-3-1-2-5-9(8)7-11/h7-8,10H,1-6H2", "smiles": "O=CN1CCCCC1CCO"}, {"compound_id": 3236205, "pref_name": "1,3-BENZENEDIAMINE, 4-METHYL-2,6-BIS(METHYLTHIO)-", "inchikey": "JTBAOJVLBMPVBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2S2/c1-5-2-6(3-12)9(11)7(4-13)8(5)10/h2,12-13H,3-4,10-11H2,1H3", "smiles": "Cc1cc(CS)c(N)c(CS)c1N"}, {"compound_id": 3209754, "pref_name": "1-(6-HYDROXY-2-NAPHTHYL)ETHAN-1-ONE", "inchikey": "IWRHUCBSLVVLJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c1-8(13)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-7,14H,1H3", "smiles": "CC(=O)c1ccc2cc(O)ccc2c1"}, {"compound_id": 3445657, "pref_name": "REL-BIS(O-CHLOROPHENYL)-3-AZABICYCLO[3.3.1]NONAN-9-ONE-4-AMINOBENZOYL HYDRAZONE", "inchikey": "PQILQYSSOBRXTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26Cl2N4O/c28-22-10-3-1-6-18(22)24-20-8-5-9-21(25(31-24)19-7-2-4-11-23(19)29)26(20)32-33-27(34)16-12-14-17(30)15-13-16/h1-4,6-7,10-15,20-21,24-25,31H,5,8-9,30H2,(H,33,34)", "smiles": "Nc1ccc(cc1)C(=O)NN=C2C3CCCC2C(NC3c4ccccc4Cl)c5ccccc5Cl"}, {"compound_id": 3444672, "pref_name": "8-METHYL-3-[(2-SULFANYLANILINO)METHYLIDENE]-2H-PYRIDO[1,2-A]PYRIMIDINE-2,4-DIONE", "inchikey": "CIIZZSQJCHSDLK-PKNBQFBNSA-N", "inchi": "InChI=1S/C16H13N3O2S/c1-10-6-7-19-14(8-10)18-15(20)11(16(19)21)9-17-12-4-2-3-5-13(12)22/h2-9,17,22H,1H3/b11-9+", "smiles": "CC1=CC2=NC(=O)\\C(=C/Nc3ccccc3S)\\C(=O)N2C=C1"}, {"compound_id": 3221350, "pref_name": "8:2 FLUOROTELOMER 9-(TRIFLUOROMETHYL)-DIHYDROGEN PHOSPHATE", "inchikey": "DEHQJCVMUMYUMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6F19O4P/c12-3(13,1-2-34-35(31,32)33)5(15,16)7(19,20)9(23,24)8(21,22)6(17,18)4(14,10(25,26)27)11(28,29)30/h1-2H2,(H2,31,32,33)", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CO[P](O)(O)=O"}, {"compound_id": 3250173, "pref_name": "(4-(2-HYDROXYETHYL)-1-PIPERAZINEETHANESULFONIC ACID", "inchikey": "JKMHFZQWWAIEOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)", "smiles": "OCCN1CCN(CCS(O)(=O)=O)CC1"}, {"compound_id": 3449487, "pref_name": "DAIMURON", "inchikey": "NNYRZQHKCHEXSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20)", "smiles": "Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1"}, {"compound_id": 3260749, "pref_name": "FURETHRIN", "inchikey": "BEYOLLQLGMGJDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O4/c1-12(2)9-16-19(21(16,4)5)20(23)25-18-11-17(22)15(13(18)3)10-14-7-6-8-24-14/h6-9,16,18-19H,10-11H2,1-5H3", "smiles": "CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)Cc3occc3)C1(C)C"}, {"compound_id": 3221198, "pref_name": "1,1'-(4-BROMOBUTYLIDENE)BIS[4-FLUOROBENZENE]", "inchikey": "AJHQYQYRIDMWON-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15BrF2/c17-11-1-2-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-10,16H,1-2,11H2", "smiles": "FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)CCCBr"}, {"compound_id": 3233643, "pref_name": "(3R-(3A,3A\u00c3\u0178,6A,7\u00c3\u0178,8AA))-HEXAHYDRO-3,6,8,8-TETRAMETHYL-1H-3A,7-METHANOAZULEN-", "inchikey": "CHPQWDBBFXQHQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-11,13H,5-8H2,1-4H3", "smiles": "CC1CCC2C(C)(C)C3CC12CC(=O)C3C"}, {"compound_id": 3211778, "pref_name": "1,4-DIHYDROXY-3-METHYL-2-NAPHTHYL 4-AMINOBENZOATE", "inchikey": "YLMPBJUYFTWHKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO4/c1-10-15(20)13-4-2-3-5-14(13)16(21)17(10)23-18(22)11-6-8-12(19)9-7-11/h2-9,20-21H,19H2,1H3", "smiles": "Cc1c(OC(=O)c2ccc(N)cc2)c(O)c2ccccc2c1O"}, {"compound_id": 3439390, "pref_name": "3-((BENZO[D]THIAZOL-2-YL AMINO)METHYL)-5,5-DIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "WJIFYJKGKWRAKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N4O2S/c28-20-23(16-9-3-1-4-10-16,17-11-5-2-6-12-17)26-22(29)27(20)15-24-21-25-18-13-7-8-14-19(18)30-21/h1-14H,15H2,(H,24,25)(H,26,29)", "smiles": "O=C1NC(C(=O)N1CNc2nc3ccccc3s2)(c4ccccc4)c5ccccc5"}, {"compound_id": 3251859, "pref_name": "OXPOCONAZOLE FUMERATE", "inchikey": "IKNXXTIMVROREQ-WXXKFALUNA-N", "inchi": "InChI=1S/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3/t19-/m0/s1", "smiles": "[O-]C(=O)/C=C/C(=O)[O-].CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1"}, {"compound_id": 2132576, "pref_name": "VINBLASTINE", "inchikey": "JXLYSJRDGCGARV-CFWMRBGOSA-N", "inchi": "InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1", "smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1"}, {"compound_id": 3224980, "pref_name": "2-METHYL-3-NITROBENZYL ALCOHOL", "inchikey": "QJANIQCEDPJNLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4,10H,5H2,1H3", "smiles": "Cc1c(cccc1CO)[N+](=O)[O-]"}, {"compound_id": 3201167, "pref_name": "BIS[O-(1-PHENYLETHYL)PHENYL] HYDROGEN PHOSPHATE", "inchikey": "OBMNOVHUTBFKEB-UHFFFAOYSA-N", "inchi": "InChI=1/C28H27O4P/c1-21(23-13-5-3-6-14-23)25-17-9-11-19-27(25)31-33(29,30)32-28-20-12-10-18-26(28)22(2)24-15-7-4-8-16-24/h3-22H,1-2H3,(H,29,30)", "smiles": "O=P(O)(OC=1C=CC=CC1C(C=2C=CC=CC2)C)OC=3C=CC=CC3C(C=4C=CC=CC4)C"}, {"compound_id": 3432612, "pref_name": "TRIFLOXYSTROBIN", "inchikey": "ONCZDRURRATYFI-TVJDWZFNSA-N", "inchi": "InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/C)\\c2cccc(c2)C(F)(F)F"}, {"compound_id": 3210738, "pref_name": "2,2'-(((1,2-BENZISOTHIAZOL-3-YLOXY)METHYL)IMINO)BISETHANOL", "inchikey": "XNVDNLONLAEARB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O3S/c15-7-5-14(6-8-16)9-17-12-10-3-1-2-4-11(10)18-13-12/h1-4,15-16H,5-9H2", "smiles": "OCCN(CCO)COc1nsc2ccccc12"}, {"compound_id": 3198093, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXATRIPENTACONTAN-1-OL", "inchikey": "DWYGLGNEBHQAGB-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3439370, "pref_name": "(1-CYCLOPROPYL-BUT-3-ENYL)-(4-FLUORO-3-TRIFLUOROMETHYLPHENYL)-AMINE", "inchikey": "SOJDHBILGSIHNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15F4N/c1-2-3-13(9-4-5-9)19-10-6-7-12(15)11(8-10)14(16,17)18/h2,6-9,13,19H,1,3-5H2", "smiles": "Fc1ccc(NC(CC=C)C2CC2)cc1C(F)(F)F"}, {"compound_id": 3221517, "pref_name": "5,5-DIMETHYL-2-PHENOXY-1,3,2-DIOXAPHOSPHINANE", "inchikey": "JSVDMQKVGLGYCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15O3P/c1-11(2)8-12-15(13-9-11)14-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3", "smiles": "CC1(C)COP(Oc2ccccc2)OC1"}, {"compound_id": 3454676, "pref_name": "(E)-2-(2-((4-CHLOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "CTXGCBYKELYXEM-CAPFRKAQSA-N", "inchi": "InChI=1S/C17H17ClN2O3/c1-19-17(21)16(20-22-2)15-6-4-3-5-12(15)11-23-14-9-7-13(18)8-10-14/h3-10H,11H2,1-2H3,(H,19,21)/b20-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(Cl)cc2"}, {"compound_id": 3238935, "pref_name": "C12-AE11S", "inchikey": "LDOQTQSGBCHOLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O15S/c1-2-3-4-5-6-7-8-9-10-11-12-38-13-14-39-15-16-40-17-18-41-19-20-42-21-22-43-23-24-44-25-26-45-27-28-46-29-30-47-31-32-48-33-34-49-50(35,36)37/h2-34H2,1H3,(H,35,36,37)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3196201, "pref_name": "BUTANAMIDE, 4-HYDROXY-N-METHYL-", "inchikey": "DLKOPXVSDZXMRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-6-5(8)3-2-4-7/h7H,2-4H2,1H3,(H,6,8)", "smiles": "CNC(=O)CCCO"}, {"compound_id": 3430511, "pref_name": "SENKIRKINE", "inchikey": "HPDHKHMHQGCNPE-HKZJLVJOSA-N", "inchi": "InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5+,14-6-/t12-,15-,19-/m1/s1", "smiles": "C\\C=C\\1/C[C@@H](C)[C@@](C)(O)C(=O)OC\\C\\2=C\\CN(C)CC[C@@H](OC1=O)C2=O"}, {"compound_id": 3427887, "pref_name": "METHYL 1-(2,6-DICHLOROPHENYL)-2-OXO-5-M-TOLYL-1,2,3,4-TETRAHYDROQUINAZOLINE-7-CARBOXYLATE ", "inchikey": "JBQYDXOAVMMKAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18Cl2N2O3/c1-13-5-3-6-14(9-13)16-10-15(22(28)30-2)11-20-17(16)12-26-23(29)27(20)21-18(24)7-4-8-19(21)25/h3-11H,12H2,1-2H3,(H,26,29)", "smiles": "COC(=O)c1cc2N(C(=O)NCc2c(c1)c3cccc(C)c3)c4c(Cl)cccc4Cl"}, {"compound_id": 3215666, "pref_name": "18,21-DIHYDROXYPREGN-4-ENE-3,20-DIONE", "inchikey": "VPJHREHKRNIYDB-TZGXILGRSA-N", "inchi": "InChI=1/C21H30O4/c1-20-8-6-14(24)10-13(20)2-3-15-16(20)7-9-21(12-23)17(15)4-5-18(21)19(25)11-22/h10,15-18,22-23H,2-9,11-12H2,1H3", "smiles": "O=C1C=C2CCC3C(CCC4(CO)C(C(=O)CO)CCC34)C2(C)CC1"}, {"compound_id": 3434261, "pref_name": "3-ETHYL-N-(2-HYDROXY-1-(4-PHENOXYPHENYL)ETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UJBCYGGILZGPDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O3/c1-3-16-13-20(24(2)23-16)21(26)22-19(14-25)15-9-11-18(12-10-15)27-17-7-5-4-6-8-17/h4-13,19,25H,3,14H2,1-2H3,(H,22,26)", "smiles": "CCc1cc(C(=O)NC(CO)c2ccc(Oc3ccccc3)cc2)n(C)n1"}, {"compound_id": 3217145, "pref_name": "2-ETHYLPENTADECANOIC ACID", "inchikey": "YLHTWBSSXRGRNF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(4-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)", "smiles": "O=C(O)C(CC)CCCCCCCCCCCCC"}, {"compound_id": 3226347, "pref_name": "BENZENE, 2-(CHLOROMETHYL)-5-(1,1-DIMETHYLETHYL)-1,3-DIMETHYL-", "inchikey": "SELSXVIZHNFFRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19Cl/c1-9-6-11(13(3,4)5)7-10(2)12(9)8-14/h6-7H,8H2,1-5H3", "smiles": "Cc1cc(cc(C)c1CCl)C(C)(C)C"}, {"compound_id": 3254559, "pref_name": "PROPANEDIOIC ACID, DIETHYL-", "inchikey": "LTMRRSWNXVJMBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)", "smiles": "CCC(CC)(C(=O)O)C(=O)O"}, {"compound_id": 3244409, "pref_name": "TETRASODIUM 5-(ACETAMIDO)-3-[[4-[[4-[[8-(ACETAMIDO)-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]-5-METHOXY-O-TOLYL]AZO]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "JQWSULBBHWHBEU-UHFFFAOYSA-J", "inchi": "InChI=1/C38H32N8O17S4.4Na/c1-17-9-27(44-46-36-32(67(60,61)62)13-21-11-25(65(54,55)56)15-29(40-19(3)48)34(21)38(36)50)30(63-4)16-26(17)43-41-22-5-7-23(8-6-22)42-45-35-31(66(57,58)59)12-20-10-24(64(51,52)53)14-28(39-18(2)47)33(20)37(35)49;;;;/h5-16,49-50H,1-4H3,(H,39,47)(H,40,48)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C(N=NC=4C=C(OC)C(N=NC=5C(O)=C6C(C=C(C=C6NC(=O)C)S(=O)(=O)[O-])=CC5S(=O)(=O)[O-])=CC4C)C=C3)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C"}, {"compound_id": 3447449, "pref_name": "(+/-)-1-ACETYL-2-NITRO-3-(TETRAHYDRO-3-FURYLMETHYL)GUANIDINE", "inchikey": "ZSNQSENAGIRDRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N4O4/c1-6(13)10-8(11-12(14)15)9-4-7-2-3-16-5-7/h7H,2-5H2,1H3,(H2,9,10,11,13)", "smiles": "CC(=O)N\\C(=N/[N+](=O)[O-])\\NCC1CCOC1"}, {"compound_id": 3207522, "pref_name": "4-(2-PHENYLPROPAN-2-YL)-N-[4-(2-PHENYLPROPAN-2-YL)PHENYL]ANILINE", "inchikey": "UJAWGGOCYUPCPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H31N/c1-29(2,23-11-7-5-8-12-23)25-15-19-27(20-16-25)31-28-21-17-26(18-22-28)30(3,4)24-13-9-6-10-14-24/h5-22,31H,1-4H3", "smiles": "CC(C)(c1ccccc1)c1ccc(Nc2ccc(cc2)C(C)(C)c2ccccc2)cc1"}, {"compound_id": 3214570, "pref_name": "PIBUTIDINE", "inchikey": "IFVDWRVXVXSEPA-QAUMPCNCSA-N", "inchi": "InChI=1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,17,20,22H,1,3-4,7,9-11,13H2/b5-2-,20-16?", "smiles": "NC1=C(NCC=C/COc2cc(CN3CCCCC3)ccn2)C(=O)C1=O"}, {"compound_id": 3216179, "pref_name": "1,1'-[OXYBIS[(1-METHYL-2,1-ETHANEDIYL)OXY]]BIS[3-(PERFLUORODECYL)PROPAN-2-OL]", "inchikey": "SDPBQXWNUJEWDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H24F42O5/c1-9(78-7-11(75)3-13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)25(57,58)27(61,62)29(65,66)31(69,70)71)5-77-6-10(2)79-8-12(76)4-14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(55,56)26(59,60)28(63,64)30(67,68)32(72,73)74/h9-12,75-76H,3-8H2,1-2H3", "smiles": "CC(OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCC(OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C"}, {"compound_id": 3208337, "pref_name": "4-FLUORO-A-METHYLBENZYL ALCOHOL", "inchikey": "PSDSORRYQPTKSV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9FO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3", "smiles": "FC1=CC=C(C=C1)C(O)C"}, {"compound_id": 3194380, "pref_name": "CIMETIDINE\u00c2\u00a0SULFOXIDE/HYDROXY", "inchikey": "HOJLJLYVNQFCRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)", "smiles": "CN=C(NCCS(=O)Cc1[nH]cnc1C)NC#N"}, {"compound_id": 3261488, "pref_name": "ETHYL 3-HYDROXYCYCLOHEXANECARBOXYLATE", "inchikey": "BGAOLPQGOBDXBH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7-8,10H,2-6H2,1H3", "smiles": "O=C(OCC)C1CCCC(O)C1"}, {"compound_id": 3459493, "pref_name": "2-(5-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)THIAZOL-4(5H)-ONE", "inchikey": "FRDXVLDRQGJPTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16Cl2N4OS/c1-12-2-7-17-14(8-12)9-16(21(24)25-17)19-10-18(13-3-5-15(23)6-4-13)27-28(19)22-26-20(29)11-30-22/h2-9,19H,10-11H2,1H3", "smiles": "Cc1ccc2nc(Cl)c(cc2c1)C3CC(=NN3C4=NC(=O)CS4)c5ccc(Cl)cc5"}, {"compound_id": 3435747, "pref_name": "1-(3-(5-HYDROXYBENZOFURAN-2-YL)-5-(2-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-(6H-INDOLO[2,3-B]QUINOXALIN-6-YL)ETHANONE", "inchikey": "ZCKUGRZYXKXVOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H23N5O4/c39-20-13-14-29-19(15-20)16-30(42-29)25-17-27(21-7-2-6-12-28(21)40)38(36-25)31(41)18-37-26-11-5-1-8-22(26)32-33(37)35-24-10-4-3-9-23(24)34-32/h1-16,27,39-40H,17-18H2", "smiles": "Oc1ccc2oc(cc2c1)C3=NN(C(C3)c4ccccc4O)C(=O)Cn5c6ccccc6c7nc8ccccc8nc57"}, {"compound_id": 3427079, "pref_name": "2-CYCLOPROPYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3,5-DIHYDRO-IMIDAZO[4,5-C]PYRIDIN-4-ONE ", "inchikey": "MXXUSTMMIFYSEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N7O/c31-23-20-19(11-12-24-23)25-22(16-9-10-16)30(20)13-14-5-7-15(8-6-14)17-3-1-2-4-18(17)21-26-28-29-27-21/h1-8,11-12,16H,9-10,13H2,(H,24,31)(H,26,27,28,29)", "smiles": "Oc1nccc2nc(C3CC3)n(Cc4ccc(cc4)c5ccccc5c6nn[nH]n6)c12"}, {"compound_id": 3459641, "pref_name": "5-(2-PHENYLTHIAZOLE-4-YL)-1,3,4-OXADIAZOLE-2(3H)-ONE", "inchikey": "XBTHSQXHHLBBSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7N3O2S/c15-11-14-13-9(16-11)8-6-17-10(12-8)7-4-2-1-3-5-7/h1-6H,(H,14,15)", "smiles": "O=C1NN=C(O1)c2csc(n2)c3ccccc3"}, {"compound_id": 3258056, "pref_name": "QUIZALOFOP", "inchikey": "ABOOPXYCKNFDNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)", "smiles": "CC(C(=O)O)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl"}, {"compound_id": 3238754, "pref_name": "2-AMINOHEPTANE", "inchikey": "VSRBKQFNFZQRBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3", "smiles": "NC(C)CCCCC"}, {"compound_id": 3260823, "pref_name": "3,6-DIMETHYL-2,5-DIOXO-1,4-DIOXANE", "inchikey": "JJTUDXZGHPGLLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3", "smiles": "CC1OC(=O)C(C)OC1=O"}, {"compound_id": 2124878, "pref_name": "PALBOCICLIB", "inchikey": "AHJRHEGDXFFMBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)", "smiles": "CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O"}, {"compound_id": 3199653, "pref_name": "ISOPROPYL PHENYL PHOSPHATE", "inchikey": "WRXFONORSZHETC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13O4P/c1-8(2)12-14(10,11)13-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,10,11)", "smiles": "CC(C)OP(O)(=O)Oc1ccccc1"}, {"compound_id": 3225441, "pref_name": "PENTYL LAURATE", "inchikey": "PQWBDPUBNMEITD-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34O2/c1-3-5-7-8-9-10-11-12-13-15-17(18)19-16-14-6-4-2/h3-16H2,1-2H3", "smiles": "O=C(OCCCCC)CCCCCCCCCCC"}, {"compound_id": 3448338, "pref_name": "2-MESITYL-6-METHYLDIHYDROPYRAZOLO[1,2-A]PYRAZOLE-1,3(2H,5H)-DIONE", "inchikey": "RVCFLQJSQJBYRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O2/c1-9-5-11(3)13(12(4)6-9)14-15(19)17-7-10(2)8-18(17)16(14)20/h5-6,10,14H,7-8H2,1-4H3", "smiles": "CC1CN2N(C1)C(=O)C(C2=O)c3c(C)cc(C)cc3C"}, {"compound_id": 3216166, "pref_name": "5-AZASPIRO[2.4]HEPTANE-5-CARBOXYLIC ACID, 6-[5-(7-BROMO-9,9-DIFLUORO-9H-FLUOREN-2-YL)-1H-IMIDAZOL-2-YL]-, 1,1-DIMETHYLETHYL ESTER, (6S)-", "inchikey": "CZEZIZZCMWUQHO-QFIPXVFZSA-N", "inchi": "InChI=1S/C27H26BrF2N3O2/c1-25(2,3)35-24(34)33-14-26(8-9-26)12-22(33)23-31-13-21(32-23)15-4-6-17-18-7-5-16(28)11-20(18)27(29,30)19(17)10-15/h4-7,10-11,13,22H,8-9,12,14H2,1-3H3,(H,31,32)/t22-/m0/s1", "smiles": "CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)Br"}, {"compound_id": 3226066, "pref_name": "2-NITRODIPHENYLAMINE", "inchikey": "RUKISNQKOIKZGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H", "smiles": "[O-][N+](=O)c1c(Nc2ccccc2)cccc1"}, {"compound_id": 3233877, "pref_name": "THEOPHYLLINE, 8-BENZYL-", "inchikey": "SWKGFZTXWQMFLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)", "smiles": "Cn1c2c([nH]c(Cc3ccccc3)n2)c(=O)n(C)c1=O"}, {"compound_id": 3229128, "pref_name": "BENZO[B]THIOPHEN-3(2H)-ONE, 5-CHLORO-2-(5-CHLORO-4,7-DIMETHYL-3-OXOBENZO[B]THIEN-2(3H)-YLIDENE)-4,7-DIMETHYL-", "inchikey": "WNQYKPVIXDBBAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14Cl2O2S2/c1-7-5-11(21)9(3)13-15(23)19(25-17(7)13)20-16(24)14-10(4)12(22)6-8(2)18(14)26-20/h5-6H,1-4H3/b20-19-", "smiles": "Cc1cc(Cl)c(C)c2c1S/C(=C/1Sc3c(C)cc(Cl)c(C)c3C1=O)/C2=O"}, {"compound_id": 3440306, "pref_name": "(2-METHYLBENZYLAMINO)METHYLENEDIPHOSPHONIC ACID", "inchikey": "KAHRAMCKQLEIPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO6P2/c1-7-4-2-3-5-8(7)6-10-9(17(11,12)13)18(14,15)16/h2-5,9-10H,6H2,1H3,(H2,11,12,13)(H2,14,15,16)", "smiles": "Cc1ccccc1CNC(P(=O)(O)O)P(=O)(O)O"}, {"compound_id": 3224061, "pref_name": "(4-METHOXYPYRIDIN-3-YL)BORONIC ACID", "inchikey": "YUTPAZKVEOJQCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8BNO3/c1-11-6-2-3-8-4-5(6)7(9)10/h2-4,9-10H,1H3", "smiles": "B(C1=C(C=CN=C1)OC)(O)O"}, {"compound_id": 3444660, "pref_name": "4-NITRO-N'-{[8-METHYL-2,4-DIOXO-2H-PYRIDO[1,2-A]PYRIMIDIN-3(4H)-YLIDENE]METHYL}BENZOHYDRAZIDE", "inchikey": "PTEVQUJDSAHCJN-UKTHLTGXSA-N", "inchi": "InChI=1S/C17H13N5O5/c1-10-6-7-21-14(8-10)19-16(24)13(17(21)25)9-18-20-15(23)11-2-4-12(5-3-11)22(26)27/h2-9,18H,1H3,(H,20,23)/b13-9+", "smiles": "CC1=CC2=NC(=O)\\C(=C/NNC(=O)c3ccc(cc3)[N+](=O)[O-])\\C(=O)N2C=C1"}, {"compound_id": 3209394, "pref_name": "1H-IMIDAZOLE, 1-DODECYL-", "inchikey": "JMTFLSQHQSFNTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28N2/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17/h12,14-15H,2-11,13H2,1H3", "smiles": "CCCCCCCCCCCCn1ccnc1"}, {"compound_id": 3253243, "pref_name": "REACTION PRODUCT OF ISOPHORONE DIISOCYANATE WITH TRIMETHYLOLPROPANE AND 1,3-PROPANEDIOL\u3000", "inchikey": "NCNFJZCCVWIZNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O2.C6H14O3/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-2-6(3-7,4-8)5-9/h10H,4-7H2,1-3H3;7-9H,2-5H2,1H3", "smiles": "CCC(CO)(CO)CO.CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O"}, {"compound_id": 3249301, "pref_name": "BENZOTHIAZOLE, 5-METHOXY-2-METHYL-", "inchikey": "SAQMNBWVOKYKPZ-UHFFFAOYSA-N", 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"InChI=1S/C12H13N5O2/c1-10-15-9-12(17(18)19)16(10)7-6-14-8-11-2-4-13-5-3-11/h2-5,8-9H,6-7H2,1H3/b14-8+", "smiles": "Cc1ncc([N+](=O)[O-])n1CC\\N=C\\c2ccncc2"}, {"compound_id": 3231290, "pref_name": "N,N-DIMETHYL-2H-PERFLUOROETHANAMINE", "inchikey": "VIRGYRZBWQFJGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7F4N/c1-9(2)4(7,8)3(5)6/h3H,1-2H3", "smiles": "CN(C)C(F)(F)C(F)F"}, {"compound_id": 3243678, "pref_name": "4-(2,2-DIMETHYL-6-METHYLIDENECYCLOHEXYL)BUTAN-2-YL ACETATE", "inchikey": "GGSLLFSSNHTPMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h12,14H,1,6-10H2,2-5H3", "smiles": "CC(CCC1C(=C)CCCC1(C)C)OC(C)=O"}, {"compound_id": 3219946, "pref_name": "MORPHINE SULFATE PENTAHYDRATE", "inchikey": "GRVOTVYEFDAHCL-RTSZDRIGSA-N", "inchi": "InChI=1S/2C17H19NO3.H2O4S.5H2O/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1", "smiles": "O.O.O.O.O.OS(O)(=O)=O.CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35.CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35"}, {"compound_id": 3199969, "pref_name": "(ACETYLTHIO)SUCCINIC ANHYDRIDE", "inchikey": "AHTFMWCHTGEJHA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6O4S/c1-3(7)11-4-2-5(8)10-6(4)9/h4H,2H2,1H3", "smiles": "O=C1OC(=O)C(SC(=O)C)C1"}, {"compound_id": 3458467, "pref_name": "(2S)-1-[2-(11-{2-[(2S)-2-CARBAMOYLPYRROLIDIN-1-YL]-2-OXOETHYL}-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL)ACETYL]PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "HUFHHDLDMMGGEU-GDMODBLDSA-N", "inchi": "InChI=1S/C25H34N4O6/c26-22(32)12-3-1-5-28(12)14(30)8-24(34)18-10-7-11-17-16(10)20(24)21(17)25(35,19(11)18)9-15(31)29-6-2-4-13(29)23(27)33/h10-13,16-21,34-35H,1-9H2,(H2,26,32)(H2,27,33)/t10?,11?,12-,13-,16?,17?,18?,19?,20?,21?,24?,25?/m0/s1", "smiles": "NC(=O)[C@@H]1CCCN1C(=O)CC2(O)C3C4CC5C6C4C2C6C(O)(CC(=O)N7CCC[C@H]7C(=O)N)C35"}, {"compound_id": 3214675, "pref_name": "3-METHYLGLUTARIC ACID", "inchikey": "XJMMNTGIMDZPMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)", "smiles": "CC(CC(=O)O)CC(=O)O"}, {"compound_id": 3202039, "pref_name": "PENTAFLUOROPYRIDINE", "inchikey": "XTGOWLIKIQLYRG-UHFFFAOYSA-N", "inchi": "InChI=1/C5F5N/c6-1-2(7)4(9)11-5(10)3(1)8", "smiles": "FC=1N=C(F)C(F)=C(F)C1F"}, {"compound_id": 3197940, "pref_name": "METHYL 2,2,3,3-TETRAFLUORO-3-METHOXYPROPIONATE", "inchikey": "NDNOUXQCMAHOSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6F4O3/c1-11-3(10)4(6,7)5(8,9)12-2/h1-2H3", "smiles": "COC(=O)C(F)(F)C(F)(F)OC"}, {"compound_id": 3192816, "pref_name": "N-METHYL-4-AMINOAZOBENZENE", "inchikey": "DKOXITJAUZNAPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3/c1-14-11-7-9-13(10-8-11)16-15-12-5-3-2-4-6-12/h2-10,14H,1H3", "smiles": "CNc1ccc(cc1)N=Nc1ccccc1"}, {"compound_id": 3444309, "pref_name": "3-PHENYL-5-(4-(TRICHLOROMETHYL)PHENYLTHIO)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "JVTJBWGWUSBRSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl3N4S/c16-15(17,18)11-6-8-12(9-7-11)23-14-21-20-13(22(14)19)10-4-2-1-3-5-10/h1-9H,19H2", "smiles": "Nn1c(Sc2ccc(cc2)C(Cl)(Cl)Cl)nnc1c3ccccc3"}, {"compound_id": 3223211, "pref_name": "1-PHENYLETHAN-1-ONE (2,4-DINITROPHENYL)HYDRAZONE", "inchikey": "IMTAQIPVTJOORO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12N4O4/c1-10(11-5-3-2-4-6-11)15-16-13-8-7-12(17(19)20)9-14(13)18(21)22/h2-9,16H,1H3", "smiles": "O=[N+]([O-])C1=CC=C(NN=C(C=2C=CC=CC2)C)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3453975, "pref_name": "(2E)-1-(3-HYDROXYFURAN-2-YL)-3-(NAPHTHALEN-2-YL)PROP-2-EN-1-ONE", "inchikey": "FCBPQHUMAGEXGX-SOFGYWHQSA-N", "inchi": "InChI=1S/C17H12O3/c18-15(17-16(19)9-10-20-17)8-6-12-5-7-13-3-1-2-4-14(13)11-12/h1-11,19H/b8-6+", "smiles": "Oc1ccoc1C(=O)\\C=C\\c2ccc3ccccc3c2"}, {"compound_id": 3454583, "pref_name": "5-METHOXY-3-(2-METHOXY-4-METHYLPHENYL)-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "IJKOZMCFMNWGSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O4/c1-7-4-5-8(9(6-7)15-2)13-11(14)17-10(12-13)16-3/h4-6H,1-3H3", "smiles": "COC1=NN(C(=O)O1)c2ccc(C)cc2OC"}, {"compound_id": 3259992, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENE-1,2-DIOL", "inchikey": "XZDKBXDSOIMBNM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c11-8-4-7-5-1-2-6(3-5)9(7)10(8)12/h5-12H,1-4H2", "smiles": "OC1CC2C3CCC(C3)C2C1O"}, {"compound_id": 3238281, "pref_name": "(1E)-2,6-DIMETHYLHEPTA-1,5-DIEN-1-YL PHENYLACETATE", "inchikey": "UXAIJXIHZDZMSK-FOWTUZBSSA-N", "inchi": "InChI=1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3/b16-12+", "smiles": "CC(C)=CCC/C(C)=C/COC(=O)Cc1ccccc1"}, {"compound_id": 3246994, "pref_name": "CHLORDECONE ALCOHOL", "inchikey": "MBEIHNKADVMCJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H", "smiles": "OC1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl"}, {"compound_id": 3223925, "pref_name": "CHOLEST-5-ENE, 3-CHLORO-, (3.BETA.)-", "inchikey": "OTVRYZXVVMZHHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3232469, "pref_name": "29-HYDROXY-3,6,9,12,15,18,21,24,27-NONAOXANONACOSYL NONANOATE", "inchikey": "AOMHEZDGLKZXIW-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCC"}, {"compound_id": 3254297, "pref_name": "TETRAHYDROPYRAN-2-METHANOL", "inchikey": "ROTONRWJLXYJBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2", "smiles": "C1CCOC(C1)CO"}, {"compound_id": 3457576, "pref_name": "6-[({4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}METHYL)AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID", "inchikey": "RYTIGKVMYOGUCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N7O4S/c1-11-21-24(17(29)23(11)7-4-6-22-8-5-19-9-22)10-20-12-14(26)25-13(16(27)28)18(2,3)30-15(12)25/h5,8-9,12-13,15,20H,4,6-7,10H2,1-3H3,(H,27,28)", "smiles": "CC1=NN(CNC2C3SC(C)(C)C(N3C2=O)C(=O)O)C(=O)N1CCCn4ccnc4"}, {"compound_id": 3427443, "pref_name": "3-{[3-(2-CHLORO-PHENOXY)-PHENYL]-[3-(1,1,2,2-TETRAFLUORO-ETHOXY)-BENZYL]-AMINO}-1,1,1-TRIFLUORO-PROPAN-2-OL ", "inchikey": "KEYWFGQIWUCOPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClF7NO3/c25-19-9-1-2-10-20(19)35-17-7-4-6-16(12-17)33(14-21(34)23(28,29)30)13-15-5-3-8-18(11-15)36-24(31,32)22(26)27/h1-12,21-22,34H,13-14H2", "smiles": "OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3ccccc3Cl)c2)C(F)(F)F"}, {"compound_id": 3448842, "pref_name": "(2R,3S,3AS,8BR)-2-ETHYL-3-(2-METHYLBENZYLOXY)-3,3A,5,8B-TETRAHYDRO-2H-FURO[3,2-B]THIENO[3,2-D]PYRAN", "inchikey": "MPAVYFCVNUMASQ-YSHGAJCASA-N", "inchi": "InChI=1S/C19H22O3S/c1-3-15-18(20-10-13-7-5-4-6-12(13)2)19-17(22-15)14-8-9-23-16(14)11-21-19/h4-9,15,17-19H,3,10-11H2,1-2H3/t15-,17-,18+,19+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3sccc23)[C@H]1OCc4ccccc4C"}, {"compound_id": 3444208, "pref_name": "ANTI-N(1)-O-CHLOROBENZYLIDENE-N(2)-T(3)-METHYL-R(2),C(6)-DI-2'-FURYLPIPERIDIN-4-ONE AZINE", "inchikey": "FIFOPJPKWGXLKO-COLQZLLESA-N", "inchi": "InChI=1S/C23H24ClN3O2/c1-16-22(14-20-8-5-11-29-20)26-18(12-19-7-4-10-28-19)13-23(16)27-25-15-17-6-2-3-9-21(17)24/h2-11,15-16,18,22,26H,12-14H2,1H3/b25-15+,27-23+", "smiles": "CC1C(Cc2occc2)NC(Cc3occc3)C/C/1=N\\N=C\\c4ccccc4Cl"}, {"compound_id": 3203994, "pref_name": "1 , 2 , 3 , 6 , 7 , 8-HEXACHLORONAPHTHALENE", "inchikey": "WJYZNPLWZGYFIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H2Cl6/c11-4-1-3-2-5(12)8(14)10(16)6(3)9(15)7(4)13/h1-2H", "smiles": "Clc1cc2cc(Cl)c(Cl)c(Cl)c2c(Cl)c1Cl"}, {"compound_id": 3445132, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 2-BROMO-5-FLUOROBENZOATE", "inchikey": "BIYCXSQYELKKML-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11BrFNO4/c18-14-6-5-10(19)9-13(14)17(23)24-8-7-20-15(21)11-3-1-2-4-12(11)16(20)22/h1-6,9H,7-8H2", "smiles": "Fc1ccc(Br)c(c1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3451355, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N'-(2-OXO-1-(PROP-2-YNYL)INDOLIN-3-YLIDENE)PROPANEHYDRAZIDE", "inchikey": "FJJPITGYAFNFMY-HKOYGPOVSA-N", "inchi": "InChI=1S/C20H14Cl3N3O3/c1-3-8-26-16-7-5-4-6-12(16)18(20(26)28)24-25-19(27)11(2)29-17-10-14(22)13(21)9-15(17)23/h1,4-7,9-11H,8H2,2H3,(H,25,27)/b24-18+", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)N\\N=C/2\\C(=O)N(CC#C)c3ccccc23"}, {"compound_id": 3210126, "pref_name": "2-ETHYLHEXYL 3,5,5-TRIMETHYLHEXANOATE", "inchikey": "LCVHZNSIAYNAGX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34O2/c1-7-9-10-15(8-2)13-19-16(18)11-14(3)12-17(4,5)6/h14-15H,7-13H2,1-6H3", "smiles": "O=C(OCC(CC)CCCC)CC(C)CC(C)(C)C"}, {"compound_id": 3249782, "pref_name": "DIETHYL (1-CYANO-3-METHYLBUTYL)PROPANEDIOATE", "inchikey": "PZGIWBPMOSUKEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO4/c1-5-17-12(15)11(13(16)18-6-2)10(8-14)7-9(3)4/h9-11H,5-7H2,1-4H3/t10-/m0/s1", "smiles": "CCOC(=O)C(C(CC(C)C)C#N)C(=O)OCC"}, {"compound_id": 3203785, "pref_name": "3-(2-THIENYL)ACRYLONITRILE", "inchikey": "CONLQGNBFRQUBX-HNQUOIGGSA-N", "inchi": "InChI=1/C7H5NS/c8-5-1-3-7-4-2-6-9-7/h1-4,6H", "smiles": "N#CC=CC=1SC=CC1"}, {"compound_id": 3196054, "pref_name": "BENSULDAZIC ACID", "inchikey": "TUMWSYRTKGBCAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2S2/c15-11(16)7-13-8-14(12(17)18-9-13)6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16)", "smiles": "OC(=O)CN1CSC(=S)N(C1)Cc2ccccc2;[Na+].[O-]C(=O)CN1CSC(=S)N(C1)Cc2ccccc2"}, {"compound_id": 3460389, "pref_name": "5-[3-(2-CHLORO-PHENYL)-ACRYLOYL]-2-THIOXO-DIHYDROPYRIMIDINE-4,6-DI", "inchikey": "MWMDMRCZUYCLIS-AATRIKPKSA-N", "inchi": "InChI=1S/C13H9ClN2O3S/c14-8-4-2-1-3-7(8)5-6-9(17)10-11(18)15-13(20)16-12(10)19/h1-6,10H,(H2,15,16,18,19,20)/b6-5+", "smiles": "Clc1ccccc1\\C=C\\C(=O)C2C(=O)NC(=S)NC2=O"}, {"compound_id": 3237469, "pref_name": "FLUROXYPYR", "inchikey": "MEFQWPUMEMWTJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)", "smiles": "Nc1c(Cl)c(F)nc(OCC(O)=O)c1Cl"}, {"compound_id": 3216106, "pref_name": "SODIUM 3-[[2-HYDROXY-3-[(4-METHOXY-O-TOLYL)CARBAMOYL]-1-NAPHTHYL]AZO]-4-METHOXYBENZENESULPHONATE", "inchikey": "DAEROULMYZMJRN-UHFFFAOYSA-M", "inchi": "InChI=1/C26H23N3O7S.Na/c1-15-12-17(35-2)8-10-21(15)27-26(31)20-13-16-6-4-5-7-19(16)24(25(20)30)29-28-22-14-18(37(32,33)34)9-11-23(22)36-3;/h4-14,30H,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=C(OC)C=C1C)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4OC)S(=O)(=O)[O-])=C2O"}, {"compound_id": 3253712, "pref_name": "2,4,5-T 2-ETHYLHEXYL", "inchikey": "MNELUOHPQMJXGU-UHFFFAOYNA-N", "inchi": "InChI=1S/C16H21Cl3O3/c1-3-5-6-11(4-2)9-22-16(20)10-21-15-8-13(18)12(17)7-14(15)19/h7-8,11H,3-6,9-10H2,1-2H3/t11-/m1/s1", "smiles": "CCCCC(CC)COC(=O)COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3226942, "pref_name": "ISOBUTYL 1,2,3,4,5,6,7,8-OCTAHYDRO-2,8,8-TRIMETHYL-2-NAPHTHOATE", "inchikey": "QWLXSPZLVCBDHM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O2/c1-13(2)12-20-16(19)18(5)10-8-14-7-6-9-17(3,4)15(14)11-18/h13H,6-12H2,1-5H3", "smiles": "O=C(OCC(C)C)C1(C)CC2=C(CCCC2(C)C)CC1"}, {"compound_id": 3222975, "pref_name": "POTASSIUM HYPOCHLORITE", "inchikey": "SATVIFGJTRRDQU-UHFFFAOYSA-N", "inchi": "InChI=1/ClO.K/c1-2;/q-1;+1", "smiles": "[K+].[O-]Cl"}, {"compound_id": 3204058, "pref_name": "2,6,6-TRIMETHYLCYCLOHEXENEMETHYL ACETATE", "inchikey": "FTIUTTJEFHWCSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-9-6-5-7-12(3,4)11(9)8-14-10(2)13/h5-8H2,1-4H3", "smiles": "CC(=O)OCC1=C(C)CCCC1(C)C"}, {"compound_id": 2319884, "pref_name": "IBUTAMOREN", "inchikey": "UMUPQWIGCOZEOY-JOCHJYFZSA-N", "inchi": "InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1", "smiles": "CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12"}, {"compound_id": 3221446, "pref_name": "SODIUM DIPROTRIZOATE", "inchikey": "OIXRDAZPDINJPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13I3N2O4/c1-3-5(19)17-11-8(14)7(13(21)22)9(15)12(10(11)16)18-6(20)4-2/h3-4H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)", "smiles": "[Na+].CCC(=O)Nc1c(I)c(NC(=O)CC)c(I)c(C([O-])=O)c1I"}, {"compound_id": 3206032, "pref_name": "ACETYLFAWCETTIINE", "inchikey": "DTMAAKPCEFYPNL-PBDISUCTSA-N", "smiles": "C[C@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H](C[C@H]4[C@@H]1OC(=O)C)OC(=O)C"}, {"compound_id": 3196831, "pref_name": "2-HYDROXY-3-METHYLBENZOYL CHLORIDE", "inchikey": "QCAVJPCWLHJDBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c1-5-3-2-4-6(7(5)10)8(9)11/h2-4,10H,1H3", "smiles": "Cc1c(O)c(ccc1)C(=O)Cl"}, {"compound_id": 3243816, "pref_name": "2-(3-(DIMETHYLAMINO)PROPYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE", "inchikey": "OGWXHSCYJOUWCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2OS/c1-13(2)8-5-9-14-12(15)10-6-3-4-7-11(10)16-14/h3-4,6-7H,5,8-9H2,1-2H3", "smiles": "CN(C)CCCn1sc2c(cccc2)c1=O"}, {"compound_id": 3237658, "pref_name": "PROPANOIC ACID, 2-HYDROXY-, HEXADECYL ESTER", "inchikey": "WUKXMJCZWYUIRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19(21)18(2)20/h18,20H,3-17H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)C(C)O"}, {"compound_id": 3241810, "pref_name": "HEPTANAL, 2-(2-FURANYLMETHYLENE)-", "inchikey": "VYGHECBPCQNYIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-2-3-4-6-11(10-13)9-12-7-5-8-14-12/h5,7-10H,2-4,6H2,1H3/b11-9+", "smiles": "CCCCC/C(=Cc1ccco1)/C=O"}, {"compound_id": 3260742, "pref_name": "1,3-DIMETHYL-2-THIOXO-5-[(1,5,5-TRIMETHYL-2-PYRROLIDINYLIDENE)ETHYLIDENE]IMIDAZOLIDIN-4-ONE", "inchikey": "WEEOXMWVJALXHN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21N3OS/c1-14(2)9-8-10(17(14)5)6-7-11-12(18)16(4)13(19)15(11)3/h6-7H,8-9H2,1-5H3", "smiles": "O=C1C(=CC=C2N(C)C(C)(C)CC2)N(C(=S)N1C)C"}, {"compound_id": 2127153, "pref_name": "LB-100", "inchikey": "JUQMLSGOTNKJKI-IZUQBHJASA-N", "inchi": "InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10?,11?/m0/s1", "smiles": "CN1CCN(C(=O)C2C(C(=O)O)[C@H]3CC[C@@H]2O3)CC1"}, {"compound_id": 3259225, "pref_name": "3-IMINO-3H-PHENOTHIAZIN-7-AMINE", "inchikey": "SHHZUHVSERGLNW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9N3S/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6,13H,14H2", "smiles": "N=C1C=CC2=NC=3C=CC(N)=CC3SC2=C1"}, {"compound_id": 3221662, "pref_name": "4-HYDROXY-GTS-21", "inchikey": "KXAAIPFSUGPVMQ-GXDHUFHOSA-N", "inchi": "InChI=1S/C18H18N2O2/c1-22-17-11-16(21)7-6-13(17)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+", "smiles": "COc1cc(ccc1/C=C/1CCCN=C1c1cccnc1)O"}, {"compound_id": 3437146, "pref_name": "2-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-P-TOLYLACETAMIDE", "inchikey": "KJNMCBDCDSBSMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N6O2S/c1-12-6-8-13(9-7-12)19-16(25)11-27-18-22-21-17(26-18)10-24-15-5-3-2-4-14(15)20-23-24/h2-9H,10-11H2,1H3,(H,19,25)", "smiles": "Cc1ccc(NC(=O)CSc2oc(Cn3nnc4ccccc34)nn2)cc1"}, {"compound_id": 3205549, "pref_name": "M-QUINQUEPHENYL", "inchikey": "XQCZQOSQCGDDPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C30H22/c1-3-10-23(11-4-1)25-14-7-16-27(20-25)29-18-9-19-30(22-29)28-17-8-15-26(21-28)24-12-5-2-6-13-24/h1-22H", "smiles": "C=1C=CC(=CC1)C=2C=CC=C(C2)C3=CC=CC(=C3)C=4C=CC=C(C4)C5=CC=CC=C5"}, {"compound_id": 3427412, "pref_name": "1,1,1-TRIFLUORO-3-((3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)(3-(4-(TRIFLUOROMETHYL)PHENOXY)PHENYL)AMINO)PROPAN-2-OL ", "inchikey": "BFSCZVRTAJULMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19F10NO3/c26-22(27)25(34,35)39-20-6-1-3-15(11-20)13-36(14-21(37)24(31,32)33)17-4-2-5-19(12-17)38-18-9-7-16(8-10-18)23(28,29)30/h1-12,21-22,37H,13-14H2", "smiles": "OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3ccc(cc3)C(F)(F)F)c2)C(F)(F)F"}, {"compound_id": 3201291, "pref_name": "ACETYL CHLORIDE, METHOXY-", "inchikey": "JJKWHOSQTYYFAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO2/c1-6-2-3(4)5/h2H2,1H3", "smiles": "COCC(=O)Cl"}, {"compound_id": 2126772, "pref_name": "FOSBRETABULIN DISODIUM", "inchikey": "VXNQMUVMEIGUJW-XNOMRPDFSA-L", "inchi": "InChI=1S/C18H21O8P.2Na/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;;/h5-11H,1-4H3,(H2,19,20,21);;/q;2*+1/p-2/b6-5-;;", "smiles": "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+]"}, {"compound_id": 3454751, "pref_name": "(E)-METHYL 2-(2-((2-(2,5-DIMETHYLPHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "LNSWBNFPHBPDHS-XMHGGMMESA-N", "inchi": "InChI=1S/C25H24F3N3O4/c1-15-9-10-16(2)20(11-15)29-24-30-21(25(26,27)28)12-22(31-24)35-13-17-7-5-6-8-18(17)19(14-33-3)23(32)34-4/h5-12,14H,13H2,1-4H3,(H,29,30,31)/b19-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3cc(C)ccc3C)n2)C(F)(F)F"}, {"compound_id": 3217066, "pref_name": "TIN DISTEARATE, PURE", "inchikey": "CYCFYXLDTSNTGP-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H36O2.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+4/p-2", "smiles": "[Sn+4].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3215938, "pref_name": "TRISODIUM CITRATE", "inchikey": "HRXKRNGNAMMEHJ-UHFFFAOYSA-K", "smiles": "[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O"}, {"compound_id": 3257170, "pref_name": "ETHYL (Z)-OCT-4-ENOATE", "inchikey": "WRUZCQAJIHSQPL-SREVYHEPSA-N", "inchi": "InChI=1/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h6-7H,3-5,8-9H2,1-2H3", "smiles": "O=C(OCC)CCC=CCCC"}, {"compound_id": 3432547, "pref_name": "MESOTRIONE", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3", "smiles": "CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3258176, "pref_name": "3-ACETYL-4-HYDROXY-2-BENZOPYRONE", "inchikey": "UTZHUXAPJIBIBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H8O4/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14/h2-5,13H,1H3", "smiles": "O=C1OC=2C=CC=CC2C(O)=C1C(=O)C"}, {"compound_id": 3252311, "pref_name": "HEXADECYL ACETATE", "inchikey": "LSTDYDRCKUBPDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOC(C)=O"}, {"compound_id": 3440033, "pref_name": "1-(4-(1-ACETYL-5-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-4-AMINO-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "RMAHVJKWHRQYRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN6O2/c1-12-23-27(20(29)25(12)22)17-9-5-14(6-10-17)18-11-19(26(24-18)13(2)28)15-3-7-16(21)8-4-15/h3-10,19H,11,22H2,1-2H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(Cl)cc2)c3ccc(cc3)N4N=C(C)N(N)C4=O"}, {"compound_id": 3459068, "pref_name": "3-[(3-ISO-PROPOXY-BENZYLIDENE)-AMINO]-2-PHENYL-3H-QUINAZOLIN-4-ONE", "inchikey": "BKRMZSNKGBSLLK-PCLIKHOPSA-N", "inchi": "InChI=1S/C24H21N3O2/c1-17(2)29-20-12-8-9-18(15-20)16-25-27-23(19-10-4-3-5-11-19)26-22-14-7-6-13-21(22)24(27)28/h3-17H,1-2H3/b25-16+", "smiles": "CC(C)Oc1cccc(\\C=N\\N2C(=O)c3ccccc3N=C2c4ccccc4)c1"}, {"compound_id": 3261489, "pref_name": "BENZENE, 1,2-BIS(BROMOMETHYL)-", "inchikey": "KGKAYWMGPDWLQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Br2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2", "smiles": "BrCc1c(CBr)cccc1"}, {"compound_id": 3226583, "pref_name": "(\u00b1)-1-BENZOYL-5-OXO-N,N-DIPROPYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "VLJYURHJBDTROS-UHFFFAOYSA-N", "inchi": "InChI=1/C18H24N2O3/c1-3-12-19(13-4-2)18(23)15-10-11-16(21)20(15)17(22)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3", "smiles": "O=C(C=1C=CC=CC1)N2C(=O)CCC2C(=O)N(CCC)CCC"}, {"compound_id": 2125161, "pref_name": "RIMEXOLONE", "inchikey": "QTTRZHGPGKRAFB-OOKHYKNYSA-N", "inchi": "InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1", "smiles": "CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3228235, "pref_name": "3,6-PYRIDAZINEDIONE, 4-CHLORO-1,2-DIHYDRO-", "inchikey": "WNPMDHKYJTZOFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClN2O2/c5-2-1-3(8)6-7-4(2)9/h1H,(H,6,8)(H,7,9)", "smiles": "Clc1cc(=O)[nH][nH]c1=O"}, {"compound_id": 3230521, "pref_name": "2,2'-AZOXYBISBENZOIC ACID", "inchikey": "MBUVKGDWMUDLBP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10N2O5/c17-13(18)9-5-1-3-7-11(9)15-16(21)12-8-4-2-6-10(12)14(19)20/h1-8H,(H,17,18)(H,19,20)", "smiles": "O=C(O)C=1C=CC=CC1N=N(=O)C=2C=CC=CC2C(=O)O"}, {"compound_id": 3230226, "pref_name": "3,4-DIFLUOROBENZOTRIFLUORIDE", "inchikey": "MVCGQTYWLZSKSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H", "smiles": "Fc1ccc(cc1F)C(F)(F)F"}, {"compound_id": 3452889, "pref_name": "(E)-N-(3,5-DICHLOROPHENYL)CINNAMAMIDE", "inchikey": "ATMDLMMFXOYJEA-VOTSOKGWSA-N", "inchi": "InChI=1S/C15H11Cl2NO/c16-12-8-13(17)10-14(9-12)18-15(19)7-6-11-4-2-1-3-5-11/h1-10H,(H,18,19)/b7-6+", "smiles": "Clc1cc(Cl)cc(NC(=O)\\C=C\\c2ccccc2)c1"}, {"compound_id": 3254850, "pref_name": "2-ETHOXYBENZAMIDE", "inchikey": "SBNKFTQSBPKMBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)", "smiles": "CCOc1ccccc1C(N)=O"}, {"compound_id": 3456921, "pref_name": "(Z)-(2-((4-CHLORO-2-METHYLPHENOXY)METHYL)PHENYL)(1-METHYL-1H-IMIDAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "NECNLQYUBKYFLV-NMWGTECJSA-N", "inchi": "InChI=1S/C20H20ClN3O2/c1-14-12-16(21)8-9-18(14)26-13-15-6-4-5-7-17(15)19(23-25-3)20-22-10-11-24(20)2/h4-12H,13H2,1-3H3/b23-19-", "smiles": "CO\\N=C(\\c1ccccc1COc2ccc(Cl)cc2C)/c3nccn3C"}, {"compound_id": 3194087, "pref_name": "CLORMECAINE", "inchikey": "BMDZNGISRKXXIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClN2O2/c1-14(2)5-6-16-11(15)8-3-4-9(12)10(13)7-8/h3-4,7H,5-6,13H2,1-2H3", "smiles": "CN(C)CCOC(=O)c1cc(N)c(Cl)cc1"}, {"compound_id": 3458301, "pref_name": "N-(7-CHLOROQUINOLIN-4-YL)-4-(4-HYDRAZINYL-6-((4-NITROPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)PIPERAZINE-1-CARBOTHIOAMIDE HYDRATE", "inchikey": "IDMVFZAMIZCVRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN11O2S.H2O/c24-14-1-6-17-18(7-8-26-19(17)13-14)28-23(38)34-11-9-33(10-12-34)22-30-20(29-21(31-22)32-25)27-15-2-4-16(5-3-15)35(36)37;/h1-8,13H,9-12,25H2,(H,26,28,38)(H2,27,29,30,31,32);1H2", "smiles": "O.NNc1nc(Nc2ccc(cc2)[N+](=O)[O-])nc(n1)N3CCN(CC3)C(=S)Nc4ccnc5cc(Cl)ccc45"}, {"compound_id": 3449048, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(ETHYLSULFINYL)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "GPWYLWBDJARPPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N6O6S2/c1-4-29(24)13-14(22-8-6-5-7-10(22)17-13)30(25,26)21-16(23)20-15-18-11(27-2)9-12(19-15)28-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)", "smiles": "CCS(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc3nc(OC)cc(OC)n3"}, {"compound_id": 3195077, "pref_name": "TRITAC", "inchikey": "LJWIIRATRWPHBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11Cl3O2/c1-6(14)4-15-5-7-8(11)2-3-9(12)10(7)13/h2-3,6,14H,4-5H2,1H3", "smiles": "CC(O)COCc1c(Cl)ccc(Cl)c1Cl"}, {"compound_id": 3254896, "pref_name": "2,6-DIFLUOROBENZALDEHYDE", "inchikey": "SOWRUJSGHKNOKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F2O/c8-6-2-1-3-7(9)5(6)4-10/h1-4H", "smiles": "Fc1cccc(F)c1C=O"}, {"compound_id": 3226804, "pref_name": "BIS(TRIOCTYLTIN) OXIDE", "inchikey": "XATCWUIVPWOLDP-UHFFFAOYSA-N", "inchi": "InChI=1S/6C8H17.O.2Sn/c6*1-3-5-7-8-6-4-2;;;/h6*1,3-8H2,2H3;;;", "smiles": "CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)O[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3436800, "pref_name": "6-IODO-3-[5-(3-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL-AMINO]-2-[2-(PHENYLAMINO)BENZYL]QUINAZOLIN-4(3H)-ONE", "inchikey": "WLYMWXXCJIAMKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24ClIN6O/c31-21-9-6-8-19(15-21)27-18-28(36-35-27)37-38-29(34-26-14-13-22(32)17-24(26)30(38)39)16-20-7-4-5-12-25(20)33-23-10-2-1-3-11-23/h1-15,17,27,33,35H,16,18H2,(H,36,37)", "smiles": "Clc1cccc(c1)C2CC(=NN2)NN3C(=Nc4ccc(I)cc4C3=O)Cc5ccccc5Nc6ccccc6"}, {"compound_id": 3436038, "pref_name": "(Z)-2-(5-BROMO-1-(4-METHYLBENZYL)-2-OXOINDOLIN-3-YLIDENE)-N-P-TOLYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "TWYOIHLIRJVSIC-QYQHSDTDSA-N", "inchi": "InChI=1S/C24H21BrN4OS/c1-15-3-7-17(8-4-15)14-29-21-12-9-18(25)13-20(21)22(23(29)30)27-28-24(31)26-19-10-5-16(2)6-11-19/h3-13H,14H2,1-2H3,(H2,26,28,31)/b27-22-", "smiles": "Cc1ccc(CN2C(=O)\\C(=N/NC(=S)Nc3ccc(C)cc3)\\c4cc(Br)ccc24)cc1"}, {"compound_id": 3459062, "pref_name": "2-(P-TOLYLTHIO)QUINOLINE-3-CARBALDEHYDE", "inchikey": "JVRRGFMBPIEXGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NOS/c1-12-6-8-15(9-7-12)20-17-14(11-19)10-13-4-2-3-5-16(13)18-17/h2-11H,1H3", "smiles": "Cc1ccc(Sc2nc3ccccc3cc2C=O)cc1"}, {"compound_id": 3250861, "pref_name": "1,2-DICHLORODIBENZOFURAN", "inchikey": "QVAPRJWSOUITIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6H", "smiles": "ClC1=CC=C2OC3=CC=CC=C3C2=C1Cl"}, {"compound_id": 3444410, "pref_name": "2-(2-AMINO-9-(PHENYLSULFONYL)-9H-PURIN-6-YLAMINO)-N-(BENZO[D]THIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "KXAWWTRKLUADEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N9O3S3/c22-19-27-17(16-18(28-19)30(11-24-16)36(32,33)12-6-2-1-3-7-12)23-10-15(31)26-20(34)29-21-25-13-8-4-5-9-14(13)35-21/h1-9,11H,10H2,(H3,22,23,27,28)(H2,25,26,29,31,34)", "smiles": "Nc1nc(NCC(=O)NC(=S)Nc2nc3ccccc3s2)c4ncn(c4n1)S(=O)(=O)c5ccccc5"}, {"compound_id": 3234127, "pref_name": "2-METHOXY-6-(5,6,6-TRIMETHYL-2-NORBORNYL)PHENOL", "inchikey": "IIONSYMKCJTBCD-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24O2/c1-10-11-8-13(14(9-11)17(10,2)3)12-6-5-7-15(19-4)16(12)18/h5-7,10-11,13-14,18H,8-9H2,1-4H3", "smiles": "OC=1C(OC)=CC=CC1C2CC3CC2C(C)(C)C3C"}, {"compound_id": 3430392, "pref_name": "CATALPIFOLINE", "inchikey": "YEWPMADNGXMMLJ-ZDUSSCGKSA-N", "inchi": "InChI=1S/C20H23NO4/c1-22-14-6-5-11-9-13-16-12(7-8-21-13)10-15(23-2)20(25-4)18(16)17(11)19(14)24-3/h5-6,10,13,21H,7-9H2,1-4H3/t13-/m0/s1", "smiles": "COc1ccc2C[C@@H]3NCCc4cc(OC)c(OC)c(c34)c2c1OC"}, {"compound_id": 3212408, "pref_name": "BENZENE, (DIMETHOXYMETHYL)-", "inchikey": "HEVMDQBCAHEHDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3", "smiles": "COC(OC)c1ccccc1"}, {"compound_id": 3255114, "pref_name": "3-[(E)-(2,6-DICHLORO-4-NITROPHENYL)DIAZENYL]-1-METHYL-2-PHENYL-1H-INDOLE", "inchikey": "AGAPSPQFVSODLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Cl2N4O2/c1-26-18-10-6-5-9-15(18)19(21(26)13-7-3-2-4-8-13)24-25-20-16(22)11-14(27(28)29)12-17(20)23/h2-12H,1H3", "smiles": "Cn1c(c(N=Nc2c(Cl)cc(cc2Cl)[N+]([O-])=O)c2ccccc12)-c1ccccc1"}, {"compound_id": 3207927, "pref_name": "C.I. SOLVENT RED 26", "inchikey": "NRBKWAQSLYBVSG-UHFFFAOYSA-N", "inchi": "InChI=1/C25H22N4O/c1-16-8-4-7-11-21(16)26-27-22-14-18(3)23(15-17(22)2)28-29-25-20-10-6-5-9-19(20)12-13-24(25)30/h4-15,30H,1-3H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=CC(=C(N=NC=4C=CC=CC4C)C=C3C)C"}, {"compound_id": 3436654, "pref_name": "1-(5-HYDROXY-3-METHYL-1-(4-PHENYLTHIAZOL-2-YL)-1HPYRAZOL-4-YL)BUTANE-1,3-DIONE", "inchikey": "PAVZVHVWKRKBIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O3S/c1-10(21)8-14(22)15-11(2)19-20(16(15)23)17-18-13(9-24-17)12-6-4-3-5-7-12/h3-7,9,23H,8H2,1-2H3", "smiles": "CC(=O)CC(=O)c1c(C)nn(c1O)c2nc(cs2)c3ccccc3"}, {"compound_id": 3244126, "pref_name": "STENBOLONE", "inchikey": "GYBGISLVORKLBN-YNZDMMAESA-N", "inchi": "InChI=1S/C20H30O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h11,13-16,18,22H,4-10H2,1-3H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1", "smiles": "CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O"}, {"compound_id": 3435510, "pref_name": "N'-TERT-BUTYL-4-METHYL-N'-(2-METHYLBENZOYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "VEULLNGLYBHRRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O2S/c1-10-8-6-7-9-12(10)15(22)20(16(3,4)5)18-14(21)13-11(2)17-19-23-13/h6-9H,1-5H3,(H,18,21)", "smiles": "Cc1ccccc1C(=O)N(NC(=O)c2snnc2C)C(C)(C)C"}, {"compound_id": 3228336, "pref_name": "BUTANOIC ACID, CYCLOHEXYL ESTER", "inchikey": "VZHUBBUZNIULNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3", "smiles": "CCCC(=O)OC1CCCCC1"}, {"compound_id": 3442017, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-NITRO-2,3-DIHYDROIMIDAZO[1,2-C]THIAZOL-5(1H)-IMINE", "inchikey": "PTXSRGPVYBZSED-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClN5O2S/c12-8-2-1-7(5-14-8)6-15-3-4-16-9(15)10(17(18)19)20-11(16)13/h1-2,5,13H,3-4,6H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(=N)S1"}, {"compound_id": 3446981, "pref_name": "2-ISOPROPYL-6-METHYL-N-PHENYLPYRIMIDIN-4-AMINE", "inchikey": "MVXJQIBWXUFFBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3/c1-10(2)14-15-11(3)9-13(17-14)16-12-7-5-4-6-8-12/h4-10H,1-3H3,(H,15,16,17)", "smiles": "CC(C)c1nc(C)cc(Nc2ccccc2)n1"}, {"compound_id": 3429046, "pref_name": "12-(2-DIETHYLAMINO-ETHYL)-2,3-DIMETHOXY-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE", "inchikey": "LJDHPGBKAIDRDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27N3O5/c1-5-27(6-2)7-8-28-24-17-11-22-23(33-14-32-22)12-19(17)26-13-18(24)15-9-20(30-3)21(31-4)10-16(15)25(28)29/h9-13H,5-8,14H2,1-4H3", "smiles": "CCN(CC)CCN1C(=O)c2cc(OC)c(OC)cc2c3cnc4cc5OCOc5cc4c13"}, {"compound_id": 3231295, "pref_name": "METHYL 4-BROMOBUTYRATE", "inchikey": "QAWFLJGZSZIZHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9BrO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3", "smiles": "COC(=O)CCCBr"}, {"compound_id": 3455166, "pref_name": "ISOBUTYL-(6-PROPYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-AMINE", "inchikey": "UEQJFVOMBKNEHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22NO2PS/c1-4-5-12-6-7-14-13(8-12)10-16-18(19,17-14)15-9-11(2)3/h6-8,11H,4-5,9-10H2,1-3H3,(H,15,19)", "smiles": "CCCc1ccc2OP(=S)(NCC(C)C)OCc2c1"}, {"compound_id": 3437653, "pref_name": "1-(2-HYDROXY-3-(4-O-TOLYLPIPERAZIN-1-YL)PROPYL)PYRROLIDIN-2-ONE", "inchikey": "UGJSCOZUDXIFFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27N3O2/c1-15-5-2-3-6-17(15)20-11-9-19(10-12-20)13-16(22)14-21-8-4-7-18(21)23/h2-3,5-6,16,22H,4,7-14H2,1H3", "smiles": "Cc1ccccc1N2CCN(CC(O)CN3CCCC3=O)CC2"}, {"compound_id": 3240586, "pref_name": "MORPHOLINE, 4-(2,5-DIBUTOXY-4-NITROPHENYL)-", "inchikey": "MKVBADWWJFSRRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O5/c1-3-5-9-24-17-14-16(20(21)22)18(25-10-6-4-2)13-15(17)19-7-11-23-12-8-19/h13-14H,3-12H2,1-2H3", "smiles": "CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1[N+](=O)[O-]"}, {"compound_id": 3460840, "pref_name": "11-{4-[(5-{1,2-DITHIOLAN-3-YL}-1-OXOPENTYL)AMINO]BUTYL}AMINO-1,2,3,4,7,8,9,1'-OCTAHYDRO[1]BENZOTHIENO[2,3-B]QUINOLINE", "inchikey": "OTQGJOPBSNNRAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H39N3OS3/c31-24(14-6-1-9-19-15-18-32-34-19)28-16-7-8-17-29-26-20-10-2-4-12-22(20)30-27-25(26)21-11-3-5-13-23(21)33-27/h19H,1-18H2,(H,28,31)(H,29,30)", "smiles": "O=C(CCCCC1CCSS1)NCCCCNc2c3CCCCc3nc4sc5CCCCc5c24"}, {"compound_id": 3194120, "pref_name": "1-(3-PHENYLPROPYLAMINO)GUANIDINE HYDROCHLORIDE", "inchikey": "UFSCCUHWJJVNLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16N4.ClH/c11-10(12)14-13-8-4-7-9-5-2-1-3-6-9;/h1-3,5-6,13H,4,7-8H2,(H4,11,12,14);1H", "smiles": "Cl.N=C(N)NNCCCC=1C=CC=CC1"}, {"compound_id": 3227465, "pref_name": "TRICHLOROACETIC ANHYDRIDE", "inchikey": "MEFKFJOEVLUFAY-UHFFFAOYSA-N", "inchi": "InChI=1/C4Cl6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10", "smiles": "O=C(OC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3218701, "pref_name": "4-(BIS(4-(BIS(PHENYLMETHYL)AMINO)PHENYL)METHYL)BENZENE-1,3-DISULPHONIC ACID", "inchikey": "GTBGZMMEAUYMQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H42N2O6S2/c50-56(51,52)44-29-30-45(46(31-44)57(53,54)55)47(40-21-25-42(26-22-40)48(32-36-13-5-1-6-14-36)33-37-15-7-2-8-16-37)41-23-27-43(28-24-41)49(34-38-17-9-3-10-18-38)35-39-19-11-4-12-20-39/h1-31,47H,32-35H2,(H,50,51,52)(H,53,54,55)", "smiles": "OS(=O)(=O)c1cc(c(cc1)C(c1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)O"}, {"compound_id": 3243548, "pref_name": "1-S-[2-(1H-INDOL-3-YL)-N-(SULFOOXY)ETHANIMIDOYL]-1-THIOHEXOPYRANOSE (GLUCOBRASSICIN)", "inchikey": "DNDNWOWHUWNBCK-JZYAIQKZSA-N", "inchi": "InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1", "smiles": "C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O"}, {"compound_id": 3449928, "pref_name": "4-(ISOPROPYLCARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL TRIFLUOROMETHANESULFONATE", "inchikey": "NGWSCCOXVHMQAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12F3N3O4S/c1-5(2)13-7(16)6-4-15(3)14-8(6)19-20(17,18)9(10,11)12/h4-5H,1-3H3,(H,13,16)", "smiles": "CC(C)NC(=O)c1cn(C)nc1OS(=O)(=O)C(F)(F)F"}, {"compound_id": 3452527, "pref_name": "3'-(4-METHYL-PHENYL)-4'-(4-METHOXY-PHENYL)-4'HSPIRO[ISOTHIOCHROMENE-3,5'-ISOXAZOL]-4(1H)-ONE", "inchikey": "RMOQKPHNVXRNEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21NO3S/c1-16-7-9-18(10-8-16)23-22(17-11-13-20(28-2)14-12-17)25(29-26-23)24(27)21-6-4-3-5-19(21)15-30-25/h3-14,22H,15H2,1-2H3", "smiles": "COc1ccc(cc1)C2C(=NOC23SCc4ccccc4C3=O)c5ccc(C)cc5"}, {"compound_id": 3227164, "pref_name": "3-(2-ETHYLTETRAZOL-5-YL)-1-METHYL-2,5-DIHYDROPYRIDIN-1-IUM", "inchikey": "ZUJAHDQCHDZIDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N5/c1-3-14-11-9(10-12-14)8-5-4-6-13(2)7-8/h5-6H,3-4,7H2,1-2H3/q+1", "smiles": "CCn1nc(C2=CCC=[N+](C)C2)nn1"}, {"compound_id": 3210616, "pref_name": "RANITIDINE TP 41", "inchikey": "WHROYONTXPUZLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NOS/c1-8-4-6-2-3-7(5-10)9-6/h2-3,8,10H,4-5H2,1H3", "smiles": "CNCC1=CC=C(CS)O1"}, {"compound_id": 3210440, "pref_name": "1,6-BIS-O-(3-NITROPROPANOYL)HEXOPYRANOSE (CIBARIAN)", "inchikey": "PUSAAHYGRLPDMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(19)12(25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2", "smiles": "C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])O)O)O"}, {"compound_id": 3245258, "pref_name": "2,8-DIMETHYLNAPHTHO[3,2,1-KL]XANTHENE", "inchikey": "WYVHNCGXVPMYQK-UHFFFAOYSA-N", "inchi": "InChI=1/C22H16O/c1-13-7-9-19-18(11-13)21-16-6-4-3-5-15(16)12-17-14(2)8-10-20(23-19)22(17)21/h3-12H,1-2H3", "smiles": "O1C2=CC=C(C=C2C3=C4C=CC=CC4=CC5=C(C=CC1=C53)C)C"}, {"compound_id": 3234134, "pref_name": "2,3-DICHLORO-5,8-DIHYDROXY-1,4-NAPHTHOQUINONE", "inchikey": "KFAVXUQFBGHURZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl2O4/c11-7-8(12)10(16)6-4(14)2-1-3(13)5(6)9(7)15/h1-2,15-16H", "smiles": "Oc1c(Cl)c(Cl)c(O)c2C(=O)C=CC(=O)c12"}, {"compound_id": 3230615, "pref_name": "2,2'-((9,10-DIHYDRO-2,4-DINITRO-9,10-DIOXO-1,5-ANTHRACENEDIYL)DIIMINO)BIS(2-OXOACETIC) ACID", "inchikey": "BYLDLUPWIYFEHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H8N4O12/c23-13-5-2-1-3-6(19-15(25)17(27)28)9(5)14(24)10-7(21(31)32)4-8(22(33)34)12(11(10)13)20-16(26)18(29)30/h1-4H,(H,19,25)(H,20,26)(H,27,28)(H,29,30)", "smiles": "OC(=O)C(=O)Nc1cccc2c1C(=O)c1c(cc(c(NC(=O)C(=O)O)c1C2=O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3211369, "pref_name": "3,6,9,12,15-PENTAOXAHEPTADECANE-1,17-DIYL DIDODECANOATE", "inchikey": "BTCDZTVVKMHMNH-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOC(=O)CCCCCCCCCCC"}, {"compound_id": 3215829, "pref_name": "3-AMINO-A,A,A-TRIFLUOROTOLUENE-4-SULPHONIC ACID", "inchikey": "LHIOGENQCVAALC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F3NO3S/c8-7(9,10)4-1-2-6(5(11)3-4)15(12,13)14/h1-3H,11H2,(H,12,13,14)", "smiles": "O=S(=O)(O)C1=CC=C(C=C1N)C(F)(F)F"}, {"compound_id": 3202898, "pref_name": "2,2-DIMETHYL-1,3-PROPANEDIYL DISALICYLATE", "inchikey": "UPOAXWJOHRPRER-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O6/c1-19(2,11-24-17(22)13-7-3-5-9-15(13)20)12-25-18(23)14-8-4-6-10-16(14)21/h3-10,20-21H,11-12H2,1-2H3", "smiles": "CC(C)(COC(=O)c1ccccc1O)COC(=O)c1ccccc1O"}, {"compound_id": 3236068, "pref_name": "AR-(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)-N-[(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)PHENYL]ANILINE", "inchikey": "OSESFOQKXIFNDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H43N/c1-19-25-14-16-27(31(25,3)4)29(19)21-10-12-23(13-11-21)33-24-9-7-8-22(18-24)30-20(2)26-15-17-28(30)32(26,5)6/h7-13,18-20,25-30,33H,14-17H2,1-6H3", "smiles": "CC1C2CCC(C1c3ccc(Nc4cccc(c4)C5C(C)C6CCC5C6(C)C)cc3)C2(C)C"}, {"compound_id": 2125627, "pref_name": "ZIPRASIDONE HYDROCHLORIDE", "inchikey": "ZCBZSCBNOOIHFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H;1H2", "smiles": "Cl.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1"}, {"compound_id": 3459155, "pref_name": "4-((1H-INDOL-3-YL)(5-METHOXY-2-PHENYL-1HINDOL-3-YL)METHYL)-3-METHYL-1H-PYRAZOL-5(4H)-ONE", "inchikey": "NIEMCWQGSNGSFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N4O2/c1-16-24(28(33)32-31-16)25(21-15-29-22-11-7-6-10-19(21)22)26-20-14-18(34-2)12-13-23(20)30-27(26)17-8-4-3-5-9-17/h3-15,24-25,29-30H,1-2H3,(H,32,33)", "smiles": "COc1ccc2[nH]c(c3ccccc3)c(C(C4C(=O)NN=C4C)c5c[nH]c6ccccc56)c2c1"}, {"compound_id": 3246948, "pref_name": "PENTIFYLLINE", "inchikey": "MRWQRJMESRRJJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3", "smiles": "CCCCCCn1c(=O)n(C)c2ncn(C)c2c1=O"}, {"compound_id": 3216521, "pref_name": "(2\u0392,9\u0392,10\u0391,16\u0391,23E)-2-(\u0392-D-GLUCOPYRANOSYLOXY)-16,20,25-TRIHYDROXY-9-METHYL-19-NORLANOSTA-5,23-DIENE-3,11,22-TRIONE (ARVENIN III)", "inchikey": "GOWXUGYRPHOTEQ-QYNXQQORSA-N", "inchi": "InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-12,18-22,25-28,30,37-38,41-43,45-46H,10,13-16H2,1-8H3/b12-11+/t18-,19-,20+,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1", "smiles": "C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O"}, {"compound_id": 3225425, "pref_name": "3-METHYLANTHRA(1,2-C)ISOXAZOLE-6,11-DIONE", "inchikey": "IGPNWOMDIBWEAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO3/c1-8-9-6-7-12-13(14(9)17-20-8)16(19)11-5-3-2-4-10(11)15(12)18/h2-7H,1H3", "smiles": "Cc1c2ccc3c(c2no1)C(=O)c1c(cccc1)C3=O"}, {"compound_id": 3240422, "pref_name": "ETERSALATE", "inchikey": "PXBFSRVXEKCBFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21)", "smiles": "CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(=O)C)cc1"}, {"compound_id": 3250414, "pref_name": "METHYL N-(PHENOXYCARBONYL)-L-VALINATE", "inchikey": "HVZNBHBPOHUKAF-NSHDSACASA-N", "inchi": "InChI=1S/C13H17NO4/c1-9(2)11(12(15)17-3)14-13(16)18-10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t11-/m0/s1", "smiles": "COC(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C"}, {"compound_id": 3198038, "pref_name": "GIPARMEN", "inchikey": "NTNZDKLXIBVSQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c1-3-6-15-10-4-5-11-9(2)7-13(14)16-12(11)8-10/h1,4-5,7-8H,6H2,2H3", "smiles": "CC1=CC(=O)Oc2cc(OCC#C)ccc12"}, {"compound_id": 2126127, "pref_name": "CANGRELOR TETRASODIUM", "inchikey": "COWWROCHWNGJHQ-OPKBHZIBSA-J", "inchi": "InChI=1S/C17H25Cl2F3N5O12P3S2.4Na/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32;;;;/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32);;;;/q;4*+1/p-4/t8-,10-,11-,14-;;;;/m1..../s1", "smiles": "CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]"}, {"compound_id": 3431536, "pref_name": "4-CHLORO-2-(3-CHLOROPHENYLCARBAMOYL)PHENYL PENTYLCARBAMATE ", "inchikey": "OYVVOGDBUUCXKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20Cl2N2O3/c1-2-3-4-10-22-19(25)26-17-9-8-14(21)12-16(17)18(24)23-15-7-5-6-13(20)11-15/h5-9,11-12H,2-4,10H2,1H3,(H,22,25)(H,23,24)", "smiles": "CCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2cccc(Cl)c2"}, {"compound_id": 3246588, "pref_name": "7-[3-[[2-(3,5-DIHYDROXYPHENYL)-2-OXOETHYL](PHENYLMETHYL)AMINO]PROPYL]-3,7-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE MONOHYDROCHLORIDE", "inchikey": "PZUVSJJEOLUMIN-UHFFFAOYSA-N", "inchi": "InChI=1/C25H27N5O5.ClH/c1-27-23-22(24(34)28(2)25(27)35)30(16-26-23)10-6-9-29(14-17-7-4-3-5-8-17)15-21(33)18-11-19(31)13-20(32)12-18;/h3-5,7-8,11-13,16,31-32H,6,9-10,14-15H2,1-2H3;1H", "smiles": "Cl.O=C1C2=C(N=CN2CCCN(CC(=O)C=3C=C(O)C=C(O)C3)CC=4C=CC=CC4)N(C(=O)N1C)C"}, {"compound_id": 3242237, "pref_name": "AMINES, TALLOW, 4+4 EO (R=H)", "inchikey": "MTDAOFBRUZCGHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35NO8/c18-3-7-22-11-15-24-13-9-20-5-1-17-2-6-21-10-14-25-16-12-23-8-4-19/h17-19H,1-16H2", "smiles": "OCCOCCOCCOCCNCCOCCOCCOCCO"}, {"compound_id": 3198506, "pref_name": "4,4'-METHYLENEBIS(2-BUTANOYL-3,5-DIHYDROXY-6,6-DIMETHYLCYCLOHEXA-2,4-DIEN-1-ONE)", "inchikey": "LERMFXSHTYHCCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h28-31H,7-11H2,1-6H3", "smiles": "CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O"}, {"compound_id": 3233848, "pref_name": "3-AMINOBIPHENYL", "inchikey": "MUNOBADFTHUUFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2", "smiles": "NC1=CC=CC(=C1)C1=CC=CC=C1;Nc1cccc(c1)c2ccccc2"}, {"compound_id": 3261991, "pref_name": "1,3-DIETHYL-5-[(3-ETHYLTHIAZOLIDIN-2-YLIDENE)ETHYLIDENE]-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "XQYIBWCVAHEFAM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21N3OS2/c1-4-15-9-10-20-12(15)8-7-11-13(18)17(6-3)14(19)16(11)5-2/h7-8H,4-6,9-10H2,1-3H3", "smiles": "O=C1C(=CC=C2SCCN2CC)N(C(=S)N1CC)CC"}, {"compound_id": 3232649, "pref_name": "METHYL CYCLOPENT-2-ENE-1-ACETATE", "inchikey": "NGMGARDIUOMOGH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O2/c1-10-8(9)6-7-4-2-3-5-7/h2,4,7H,3,5-6H2,1H3", "smiles": "O=C(OC)CC1C=CCC1"}, {"compound_id": 3204091, "pref_name": "DIETHYL ALLYLISOBUTYLMALONATE", "inchikey": "QCQKKJOWCKVCLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h6,11H,1,7-10H2,2-5H3", "smiles": "CCOC(=O)C(CC=C)(CC(C)C)C(=O)OCC"}, {"compound_id": 3205735, "pref_name": "BENZENAMINE, N-ETHYL-N-(2-PHENOXYETHYL)-", "inchikey": "KKHWAYLPKGKYTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO/c1-2-17(15-9-5-3-6-10-15)13-14-18-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3", "smiles": "CCN(CCOc1ccccc1)c1ccccc1"}, {"compound_id": 3223601, "pref_name": "INDOPANOLOL", "inchikey": "KIVASADIIDFLJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O3/c1-20(21)14-23-17-8-5-9-18(19(17)20)26-13-15(24)12-22-10-11-25-16-6-3-2-4-7-16/h2-9,14-15,22,24H,10-13H2,1H3", "smiles": "CC1(Cl)C=Nc2cccc(OCC(O)CNCCOc3ccccc3)c12"}, {"compound_id": 3442367, "pref_name": "O,O-DIMETHYL(3-FLUOROPHENOXYACETOXY)(THIEN-2-YL)METHYLPHOSPHONATE", "inchikey": "GNRYRRZXSMUQBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16FO6PS/c1-19-23(18,20-2)15(13-7-4-8-24-13)22-14(17)10-21-12-6-3-5-11(16)9-12/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(F)c1)c2cccs2"}, {"compound_id": 3199004, "pref_name": "ETHYL 3-OXO-3-(3,4,5-TRIMETHOXYPHENYL)PROPIONATE", "inchikey": "VEYNISLTHXQSGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O6/c1-5-20-13(16)8-10(15)9-6-11(17-2)14(19-4)12(7-9)18-3/h6-7H,5,8H2,1-4H3", "smiles": "CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1"}, {"compound_id": 3439054, "pref_name": "1-[(P-TOLYLCARBAMOYL)-METHYL]-3-ALLYL-CARBAMOYL-PYRIDINIUM CHLORIDE", "inchikey": "KHATVZTZLMJUCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2.ClH/c1-3-10-19-18(23)15-5-4-11-21(12-15)13-17(22)20-16-8-6-14(2)7-9-16;/h3-9,11-12H,1,10,13H2,2H3,(H-,19,20,22,23);1H", "smiles": "[Cl-].Cc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)NCC=C)cc1"}, {"compound_id": 3251385, "pref_name": "1,2,3-TRICHLORODIBENZO-P-DIOXIN", "inchikey": "SKMFBGZVVNDVFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O2/c13-6-5-9-12(11(15)10(6)14)17-8-4-2-1-3-7(8)16-9/h1-5H", "smiles": "ClC1=CC2=C(OC3=CC=CC=C3O2)C(Cl)=C1Cl"}, {"compound_id": 3240540, "pref_name": "(S)-N,N-DIETHYL-5-OXOPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "IZCZSKAHNSOBSI-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H16N2O2/c1-3-11(4-2)9(13)7-5-6-8(12)10-7/h7H,3-6H2,1-2H3,(H,10,12)/t7-/m1/s1", "smiles": "CCN(CC)C(=O)C1CCC(=O)N1"}, {"compound_id": 3435434, "pref_name": "N-(4-CHLORO-2-(2-(3-(TRIFLUOROMETHYL)BENZYL)HYDRAZINECARBONYL)PHENYL)PIVALAMIDE", "inchikey": "LTCLWHYQPXHZMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClF3N3O2/c1-19(2,3)18(29)26-16-8-7-14(21)10-15(16)17(28)27-25-11-12-5-4-6-13(9-12)20(22,23)24/h4-10,25H,11H2,1-3H3,(H,26,29)(H,27,28)", "smiles": "CC(C)(C)C(=O)Nc1ccc(Cl)cc1C(=O)NNCc2cccc(c2)C(F)(F)F"}, {"compound_id": 3435506, "pref_name": "N'-TERT-BUTYL-N'-(4-METHOXYBENZOYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "FYMKULHIBYKHNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O3S/c1-10-13(24-19-17-10)14(21)18-20(16(2,3)4)15(22)11-6-8-12(23-5)9-7-11/h6-9H,1-5H3,(H,18,21)", "smiles": "COc1ccc(cc1)C(=O)N(NC(=O)c2snnc2C)C(C)(C)C"}, {"compound_id": 3227116, "pref_name": "CARBAMOTHIOIC CHLORIDE, DIMETHYL-", "inchikey": "PHWISQNXPLXQRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6ClNS/c1-5(2)3(4)6/h1-2H3", "smiles": "CN(C)C(=S)Cl"}, {"compound_id": 3210961, "pref_name": "6-[5-(1-METHYLPYRROLIDIN-2-YL)PYRIDIN-2-YL]OXYOXANE-2,3,4,5-TETROL  (NICOTINE MET 12-326)", "inchikey": "FRZDHDMLTYEGJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O6/c1-17-6-2-3-9(17)8-4-5-10(16-7-8)22-15-13(20)11(18)12(19)14(21)23-15/h4-5,7,9,11-15,18-21H,2-3,6H2,1H3", "smiles": "N1(C)C(CCC1)c2cnc(OC3OC(O)C(O)C(O)C3O)cc2"}, {"compound_id": 3261431, "pref_name": "1,3-NAPHTHALENEDISULFONIC ACID, 7-HYDROXY-8-[[4'-[(4-HYDROXYPHENYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-", "inchikey": "PBPHWMOIKUMCRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24N4O8S2/c1-17-13-19(3-10-25(17)32-31-22-6-8-23(35)9-7-22)20-4-11-26(18(2)14-20)33-34-30-27(36)12-5-21-15-24(43(37,38)39)16-28(29(21)30)44(40,41)42/h3-16,35-36H,1-2H3,(H,37,38,39)(H,40,41,42)", "smiles": "O=S(=O)(O)C1=CC2=CC=C(O)C(N=NC3=CC=C(C=C3C)C=4C=CC(N=NC5=CC=C(O)C=C5)=C(C4)C)=C2C(=C1)S(=O)(=O)O"}, {"compound_id": 3249226, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 12 EO", "inchikey": "BZTNWNQVLCKASQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H80O16/c1-2-3-4-5-6-7-8-9-10-11-13-44-15-17-46-19-21-48-23-25-50-27-29-52-31-33-54-35-36-55-34-32-53-30-28-51-26-24-49-22-20-47-18-16-45-14-12-40(43)56-38-39(42)37-41/h39,41-42H,2-38H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3198565, "pref_name": "A-(4-METHOXYPHENYL)MORPHOLINE-4-ACETAMIDE", "inchikey": "UWDSSTLGCJFDOH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2O3/c1-17-11-4-2-10(3-5-11)12(13(14)16)15-6-8-18-9-7-15/h2-5,12H,6-9H2,1H3,(H2,14,16)", "smiles": "O=C(N)C(C1=CC=C(OC)C=C1)N2CCOCC2"}, {"compound_id": 3436725, "pref_name": "4-(4-METHOXYBENZYLIDENE)-2-(N-ETHOXYPHTHALIMIDOAMINO)7,7-DIPHENYLIMIDAZO[2',1':2,3][1,3]THIAZOLO[4,5-D]PYRIMIDIN-8(7H)-ONE", "inchikey": "QBTHDXCGPDVZQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H26N6O5S/c1-46-25-18-16-22(17-19-25)28-29-30(39-34(38-28)37-20-21-47-42-31(43)26-14-8-9-15-27(26)32(42)44)41-33(45)36(40-35(41)48-29,23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-19H,20-21H2,1H3,(H,37,38,39)", "smiles": "COc1ccc(cc1)c2nc(NCCON3C(=O)c4ccccc4C3=O)nc5N6C(=NC(C6=O)(c7ccccc7)c8ccccc8)Sc25"}, {"compound_id": 3434021, "pref_name": "(5-(4-FLUOROPHENYL)FURAN-2-YL)METHYL 2-CHLOROBENZOYLCARBAMATE", "inchikey": "XHCKNBNVZOSKLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClFNO4/c20-16-4-2-1-3-15(16)18(23)22-19(24)25-11-14-9-10-17(26-14)12-5-7-13(21)8-6-12/h1-10H,11H2,(H,22,23,24)", "smiles": "Fc1ccc(cc1)c2oc(COC(=O)NC(=O)c3ccccc3Cl)cc2"}, {"compound_id": 3429537, "pref_name": "ACIFLUORFEN", "inchikey": "NUFNQYOELLVIPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)", "smiles": "OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3246731, "pref_name": "(Z)-N,N-DIBUTYL-1-(OCTADEC-9-ENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE", "inchikey": "RLCHJSBXBCJULN-NXVVXOECSA-N", "inchi": "InChI=1/C31H58N2O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-33-28-29(27-30(33)34)31(35)32(24-8-5-2)25-9-6-3/h15-16,29H,4-14,17-28H2,1-3H3", "smiles": "O=C1N(CCCCCCCCC=CCCCCCCCC)CC(C(=O)N(CCCC)CCCC)C1"}, {"compound_id": 3224123, "pref_name": "2,6,8-TRIMETHYLQUINOLINE", "inchikey": "TYDCAWVQILIWGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c1-8-6-9(2)12-11(7-8)5-4-10(3)13-12/h4-7H,1-3H3", "smiles": "Cc1cc(C)c2nc(C)ccc2c1"}, {"compound_id": 3205591, "pref_name": "2-(2-(2-(PENTADECYLOXY)ETHOXY)ETHOXY)ETHANOL", "inchikey": "OEYRUWHOSZDOCS-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCO"}, {"compound_id": 3193997, "pref_name": "PICOLINIC ACID", "inchikey": "SIOXPEMLGUPBBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)", "smiles": "C1=CC=NC(=C1)C(=O)O"}, {"compound_id": 3251921, "pref_name": "4,4'-BICYCLO[2.2.1]HEPT-2-YLIDENEBISPHENOL", "inchikey": "RBWZNZOIVJUVRB-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20O2/c20-17-7-3-14(4-8-17)19(12-13-1-2-16(19)11-13)15-5-9-18(21)10-6-15/h3-10,13,16,20-21H,1-2,11-12H2", "smiles": "OC1=CC=C(C=C1)C2(C3=CC=C(O)C=C3)CC4CCC2C4"}, {"compound_id": 3452717, "pref_name": "N-METHYL-N-(4-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)BUTYL)ACETAMIDE DIHYDROCHLORIDE", "inchikey": "KZVBITMACWIRCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H45N3O2.2ClH/c1-25(30)27(2)17-12-13-19-29-22-20-28(21-23-29)18-11-6-4-3-5-7-14-24-31-26-15-9-8-10-16-26;;/h8-10,15-16H,3-7,11-14,17-24H2,1-2H3;2*1H", "smiles": "Cl.Cl.CN(CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1)C(=O)C"}, {"compound_id": 3428795, "pref_name": "5-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1-BUTYL-3-PROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "QVXFTFJRPUWBDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6O2/c1-3-5-15-31-22(23(25(32)33)21(28-31)8-4-2)16-17-11-13-18(14-12-17)19-9-6-7-10-20(19)24-26-29-30-27-24/h6-7,9-14H,3-5,8,15-16H2,1-2H3,(H,32,33)(H,26,27,29,30)", "smiles": "CCCCn1nc(CCC)c(C(=O)O)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3220813, "pref_name": "ISOTIANIL", "inchikey": "WLPCAERCXQSYLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17)", "smiles": "Clc1nsc(C(=O)Nc2ccccc2C#N)c1Cl"}, {"compound_id": 3197590, "pref_name": "MC\u2010RY(OME)", "inchikey": "KVGCOYJJGOCUHW-IQEZPTFASA-N", "inchi": "InChI=1S/C53H74N10O14/c1-28(24-29(2)41(76-8)26-34-14-11-10-12-15-34)17-19-36-30(3)45(66)60-38(51(72)73)20-22-43(65)63(7)33(6)48(69)57-32(5)47(68)59-37(16-13-23-56-53(54)55)49(70)62-44(52(74)75)31(4)46(67)61-39(50(71)58-36)25-35-18-21-40(64)42(27-35)77-9/h10-12,14-15,17-19,21,24,27,29-32,36-39,41,44,64H,6,13,16,20,22-23,25-26H2,1-5,7-9H3,(H,57,69)(H,58,71)(H,59,68)(H,60,66)(H,61,67)(H,62,70)(H,72,73)(H,74,75)(H4,54,55,56)/b19-17+,28-24+/t29-,30-,31-,32+,36-,37-,38+,39-,41-,44+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CC3=CC=C(O)C(OC)=C3)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3203058, "pref_name": "DIIODO(1,5-CYCLOOCTADIENE) PLATINUM", "inchikey": "SGSFNZOKVYTGRR-PHFPKPIQSA-L", "inchi": "InChI=1S/C8H12.2HI.Pt/c1-2-4-6-8-7-5-3-1;;;/h1-2,7-8H,3-6H2;2*1H;/q;;;+2/p-2/b2-1-,8-7-;;;", "smiles": "C1/C=CCC/C=CC1.[I-].[I-].[Pt+2]"}, {"compound_id": 3458622, "pref_name": "3,5-BIS(4-(DIMETHYLAMINO)BENZYLIDENE)-1-METHYLPIPERIDIN-4-ONE", "inchikey": "KFJPMPQKBODYEB-OZNQKUEASA-N", "inchi": "InChI=1S/C24H29N3O/c1-25(2)22-10-6-18(7-11-22)14-20-16-27(5)17-21(24(20)28)15-19-8-12-23(13-9-19)26(3)4/h6-15H,16-17H2,1-5H3/b20-14+,21-15+", "smiles": "CN(C)c1ccc(\\C=C\\2/CN(C)C\\C(=C/c3ccc(cc3)N(C)C)\\C2=O)cc1"}, {"compound_id": 3444871, "pref_name": "5-(4-BROMOPHENYLSELANYL)-1-(TOLUENE-4-SULFONYL)-1H-TETRAZOLE", "inchikey": "RVWXKXXQOZFDDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrN4O2SSe/c1-10-2-6-12(7-3-10)22(20,21)19-14(16-17-18-19)23-13-8-4-11(15)5-9-13/h2-9H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)n2nnnc2[Se]c3ccc(Br)cc3"}, {"compound_id": 3254138, "pref_name": "2-CARBOXYISOPROPYL-4-(2,4-DICHLORO-5-ISOPROPOXYPHENYL)-DELTA2-1,3,4-OXADIAZOLI", "inchikey": "RHAWWZKCMRZMEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16Cl2N2O5/c1-7(2)23-11-6-10(8(16)5-9(11)17)19-14(22)24-12(18-19)15(3,4)13(20)21/h5-7H,1-4H3,(H,20,21)", "smiles": "CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C(O)=O)c(Cl)cc1Cl"}, {"compound_id": 3434473, "pref_name": "(E)-6-METHYL-3-(1-(2-PHENYLHYDRAZINYL)ETHYLIDENE)-2H-PYRAN-2,4(3H)-DIONE", "inchikey": "YPMLOZKUGDBUII-JLHYYAGUSA-N", "inchi": "InChI=1S/C14H14N2O3/c1-9-8-12(17)13(14(18)19-9)10(2)15-16-11-6-4-3-5-7-11/h3-8,15-16H,1-2H3/b13-10+", "smiles": "C\\C(=C\\1/C(=O)OC(=CC1=O)C)\\NNc2ccccc2"}, {"compound_id": 3222931, "pref_name": "2,3-DIMETHYL-2-(1,2,2-TRIMETHYLPROPYL)OXIRANE", "inchikey": "UUWFHLAPSVVOMV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-7(9(3,4)5)10(6)8(2)11-10/h7-8H,1-6H3", "smiles": "O1C(C)C1(C)C(C)C(C)(C)C"}, {"compound_id": 3233528, "pref_name": "2-(2-HYDROXY-4-PYRROLIDINYLBENZOYL)BENZOIC ACID", "inchikey": "XUYADCDXDRMDEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO4/c20-16-11-12(19-9-3-4-10-19)7-8-15(16)17(21)13-5-1-2-6-14(13)18(22)23/h1-2,5-8,11,20H,3-4,9-10H2,(H,22,23)", "smiles": "OC(=O)c1ccccc1C(=O)c1ccc(cc1O)N1CCCC1"}, {"compound_id": 3257794, "pref_name": "N-(1-AMINO-9,10-DIHYDRO-2-METHOXY-9,10-DIOXOANTHRYL)-4-METHYLBENZENESULPHONAMIDE", "inchikey": "OUTIRUXPDGYVSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O5S/c1-12-7-9-13(10-8-12)30(27,28)24-17-11-16-18(19(23)22(17)29-2)21(26)15-6-4-3-5-14(15)20(16)25/h3-11,24H,23H2,1-2H3", "smiles": "COc1c(NS(=O)(=O)c2ccc(C)cc2)cc2C(=O)c3ccccc3C(=O)c2c1N"}, {"compound_id": 3437416, "pref_name": "5-BENZYLIDENE-2-(3-CHLOROPHENYLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "JMKNMUUKUDRTGR-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H11ClN2OS/c17-12-7-4-8-13(10-12)18-16-19-15(20)14(21-16)9-11-5-2-1-3-6-11/h1-10H,(H,18,19,20)/b14-9-", "smiles": "Clc1cccc(c1)\\N=C\\2/NC(=O)\\C(=C\\c3ccccc3)\\S2"}, {"compound_id": 3256448, "pref_name": "PERFLUOROHEXYLCHLORIDE", "inchikey": "BDUCYIFEYLMINO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6ClF13/c7-5(16,17)3(12,13)1(8,9)2(10,11)4(14,15)6(18,19)20", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl"}, {"compound_id": 2124023, "pref_name": "FLUOROURACIL", "inchikey": "GHASVSINZRGABV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)", "smiles": "O=c1[nH]cc(F)c(=O)[nH]1"}, {"compound_id": 3247614, "pref_name": "DIPOTASSIUM 6-AMINO-5-[[5-[(3-CHLOROBENZOYL)AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "VEKGKFKUKJZBHO-UHFFFAOYSA-L", "inchi": "InChI=1/C23H17ClN4O8S2.2K/c24-14-3-1-2-13(8-14)23(30)26-15-5-7-20(38(34,35)36)18(10-15)27-28-22-17(25)6-4-12-9-16(37(31,32)33)11-19(29)21(12)22;;/h1-11,29H,25H2,(H,26,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2", "smiles": "[K+].[K+].O=C(NC1=CC=C(C(N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-])C=4C=CC=C(Cl)C4"}, {"compound_id": 3240685, "pref_name": "PHETHARBITAL", "inchikey": "ILORKHQGIMGDFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19)", "smiles": "CCC1(CC)C(=O)NC(=O)N(C1=O)c1ccccc1"}, {"compound_id": 3206516, "pref_name": "2-[[4-(DIMETHYLAMINO)PHENYL]AZO]-3-METHYLBENZOTHIAZOLIUM CHLORIDE", "inchikey": "VAFSCZKBDCHCEG-UHFFFAOYSA-M", "inchi": "InChI=1/C16H17N4S.ClH/c1-19(2)13-10-8-12(9-11-13)17-18-16-20(3)14-6-4-5-7-15(14)21-16;/h4-11H,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].N(=NC=1SC=2C=CC=CC2[N+]1C)C3=CC=C(C=C3)N(C)C"}, {"compound_id": 3434686, "pref_name": "N-(1-PROPYLIMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "PGPZMIBNDQZMMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N4O2/c1-2-4-9-5-3-7-6(9)8-10(11)12/h2-5H2,1H3,(H,7,8)", "smiles": "CCCN1CCN/C/1=N\\[N+](=O)[O-]"}, {"compound_id": 3260138, "pref_name": "1H-INDOLE, 2-PHENYL-", "inchikey": "KLLLJCACIRKBDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15H", "smiles": "[nH]1c2c(cc1c1ccccc1)cccc2"}, {"compound_id": 3197294, "pref_name": "DIBENZYLDIMETHYLAMMONIUM CHLORIDE", "inchikey": "LCXAARCEIWRIMU-UHFFFAOYSA-M", "inchi": "InChI=1/C16H20N.ClH/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16;/h3-12H,13-14H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+](C)(C)CC=2C=CC=CC2"}, {"compound_id": 3436111, "pref_name": "(R)-11-AMINO-12-(4-METHOXYPHENYL)-3,3-DIMETHYL-3,4,5,7,8,9,10,12-OCTAHYDRODIBENZO[B,G][1,8]NAPHTHYRIDIN-1(2H)-ONE", "inchikey": "QTKZLZALZMVCJL-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H29N3O2/c1-25(2)12-18-21(19(29)13-25)20(14-8-10-15(30-3)11-9-14)22-23(26)16-6-4-5-7-17(16)27-24(22)28-18/h8-11,20H,4-7,12-13H2,1-3H3,(H3,26,27,28)/t20-/m0/s1", "smiles": "COc1ccc(cc1)[C@H]2C3=C(CC(C)(C)CC3=O)Nc4nc5CCCCc5c(N)c24"}, {"compound_id": 3448720, "pref_name": "CIS-1,1'-(1,2-DITHIOLANE-3,5-DIYL)BIS(N,N-DIMETHYLMETHANAMINE)OXALATE", "inchikey": "DBYQNTBUJOBZTA-UFIFRZAQSA-N", "inchi": "InChI=1S/C9H20N2S2.C2H2O4/c1-10(2)6-8-5-9(13-12-8)7-11(3)4;3-1(4)2(5)6/h8-9H,5-7H2,1-4H3;(H,3,4)(H,5,6)/t8-,9+;", "smiles": "CN(C)C[C@@H]1C[C@H](CN(C)C)SS1.OC(=O)C(=O)O"}, {"compound_id": 3427415, "pref_name": "1,1,1-TRIFLUORO-3-((3-(3-FLUORO-2-NITROPHENOXY)PHENYL)(3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)AMINO)PROPAN-2-OL ", "inchikey": "XWNQFZQZCQGEMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18F8N2O5/c25-18-8-3-9-19(21(18)34(36)37)38-16-6-2-5-15(11-16)33(13-20(35)23(28,29)30)12-14-4-1-7-17(10-14)39-24(31,32)22(26)27/h1-11,20,22,35H,12-13H2", "smiles": "OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3cccc(F)c3[N+](=O)[O-])c2)C(F)(F)F"}, {"compound_id": 3454689, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((4-(PROP-2-YNYLOXY)PHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "VNCCWZGBIBXNTH-ZBJSNUHESA-N", "inchi": "InChI=1S/C20H20N2O4/c1-4-13-25-16-9-11-17(12-10-16)26-14-15-7-5-6-8-18(15)19(22-24-3)20(23)21-2/h1,5-12H,13-14H2,2-3H3,(H,21,23)/b22-19+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(OCC#C)cc2"}, {"compound_id": 3238827, "pref_name": "[3-(2,3-EPOXYPROPOXY)PROPYL]TRIMETHOXYSILANE", "inchikey": "BPSIOYPQMFLKFR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O5Si/c1-10-15(11-2,12-3)6-4-5-13-7-9-8-14-9/h9H,4-8H2,1-3H3", "smiles": "O(CCC[Si](OC)(OC)OC)CC1OC1"}, {"compound_id": 3205937, "pref_name": "COBALT RICINOLEATE", "inchikey": "RFOHEXXULKZDJB-GNNYBVKZSA-L", "inchi": "InChI=1S/2C18H34O3.Co/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2/b2*12-9-;/t2*17-;/m11./s1", "smiles": "CCCCCC[C@@H](O)C/C=CCCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=CCCCCCCCC(=O)[O-].[Co+2]"}, {"compound_id": 3438834, "pref_name": "N-{5-[(5-BROMO-2-HYDROXYPHENYL)METHYLENE]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}-CARBOXAMIDE", "inchikey": "NASRTULLZJHRMO-HWIUFGAZSA-N", "inchi": "InChI=1S/C38H27BrN4O5S/c1-22-6-8-23(9-7-22)34-40-31-5-3-2-4-30(31)36(47)42(34)28-15-10-24(11-16-28)35(46)41-43-37(48)33(21-26-20-27(39)14-19-32(26)45)49-38(43)25-12-17-29(44)18-13-25/h2-21,38,44-45H,1H3,(H,41,46)/b33-21-", "smiles": "Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2c4ccc(cc4)C(=O)NN5C(S\\C(=C/c6cc(Br)ccc6O)\\C5=O)c7ccc(O)cc7"}, {"compound_id": 3236407, "pref_name": "N2 C15 ALKANOLAMIDE", "inchikey": "HRNIQBCDTMULAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(23)20(15-17-21)16-18-22/h21-22H,2-18H2,1H3", "smiles": "OCCN(CCO)C(CCCCCCCCCCCCCC)=O"}, {"compound_id": 3442675, "pref_name": "2-[1-ANILINO(THIOXO)METHYL-4-PIPERIDYL-METHYL]-5,6-DIMETHOXY-1-INDANONE", "inchikey": "JJVPUCCOJDVVPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O3S/c1-28-21-14-17-13-18(23(27)20(17)15-22(21)29-2)12-16-8-10-26(11-9-16)24(30)25-19-6-4-3-5-7-19/h3-7,14-16,18H,8-13H2,1-2H3,(H,25,30)", "smiles": "COc1cc2CC(CC3CCN(CC3)C(=S)Nc4ccccc4)C(=O)c2cc1OC"}, {"compound_id": 3451715, "pref_name": "3-CHLORO-4-(2-CHLORO-QUINOLINE-3-YL)-1-(4-FLUORO-PHENYL)-AZETIDIN-2-ONE", "inchikey": "PZKLFRQNBZRSAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11Cl2FN2O/c19-15-16(23(18(15)24)12-7-5-11(21)6-8-12)13-9-10-3-1-2-4-14(10)22-17(13)20/h1-9,15-16H", "smiles": "Fc1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3240997, "pref_name": "ENDRIN ALDEHYDE", "inchikey": "HCTWZIFNBBCVGM-YFQUMFGZSA-N", "inchi": "InChI=1/C12H8Cl6O/c13-8-5-3(2-19)1-4-6(5)9(14,12(8,17)18)11(16)7(4)10(8,11)15/h2-7H,1H2/t3-,4-,5+,6-,7-,8+,9+,10+,11-/s2", "smiles": "[H][C@@]12[C@@]3([H])C[C@@H](C=O)[C@]4([H])[C@@]3([H])[C@@]3(Cl)[C@]1(Cl)[C@]2(Cl)[C@@]4(Cl)C3(Cl)Cl"}, {"compound_id": 3194481, "pref_name": "GRAYANOTOX-15-ENE-3,5,6,10,14-PENTOL (GRAYANOTOXIN VI)", "inchikey": "QFHZVMRENQIMQT-PUVSMECCSA-N", "inchi": "InChI=1S/C20H32O5/c1-10-8-19-9-15(22)20(25)13(7-14(21)17(20,2)3)18(4,24)12(19)6-5-11(10)16(19)23/h8,11-16,21-25H,5-7,9H2,1-4H3/t11?,12-,13-,14-,15+,16-,18+,19?,20-/m0/s1", "smiles": "CC1=CC23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CCC1[C@@H]3O)(C)O)O)O"}, {"compound_id": 3456794, "pref_name": "5-(2,6-DIFLUORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "PPYKFXNUQFLXJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10F2NO2PS/c1-13-15(16)12-5-8(14-15)9-6(10)3-2-4-7(9)11/h2-4,8H,5H2,1H3,(H,12,16)", "smiles": "COP1(=S)NCC(O1)c2c(F)cccc2F"}, {"compound_id": 3230953, "pref_name": "1-(OCTAHYDRO-3,6,8,8-TETRAMETHYL-1H-3A,7-METHANOAZULENYL)ACETONE, DIDEHYDRO DERIVATIVE", "inchikey": "UTLJUSIICBRVLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O/c1-10-6-7-17-9-14(10)16(4,5)15(17)13(12(3)18)8-11(17)2/h8,10,13-15H,6-7,9H2,1-5H3", "smiles": "CC1CCC23CC1C(C)(C)C2C(C=C3C)C(C)=O"}, {"compound_id": 3205030, "pref_name": "1-(4-PHENYLPIPERIDIN-4-YL)BUTAN-1-ONE HYDROCHLORIDE", "inchikey": "SABJIJOJSHRGSB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21NO.ClH/c1-2-6-14(17)15(9-11-16-12-10-15)13-7-4-3-5-8-13;/h3-5,7-8,16H,2,6,9-12H2,1H3;1H", "smiles": "Cl.O=C(CCC)C1(C=2C=CC=CC2)CCNCC1"}, {"compound_id": 3261859, "pref_name": "6:2 FLUOROTELOMER METHACRYLATE", "inchikey": "CDXFIRXEAJABAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F13O2/c1-5(2)6(26)27-4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1,3-4H2,2H3", "smiles": "C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(C(C)=C)=O"}, {"compound_id": 3434139, "pref_name": "1-[(3S)-3-PHENYLPENTYL]-1H-1,2,4-TRIAZOLE ", "inchikey": "YRAYCMUIHGZPKZ-LBPRGKRZSA-N", "inchi": "InChI=1S/C13H17N3/c1-2-12(13-6-4-3-5-7-13)8-9-16-11-14-10-15-16/h3-7,10-12H,2,8-9H2,1H3/t12-/m0/s1", "smiles": "CC[C@@H](CCn1cncn1)c2ccccc2"}, {"compound_id": 3239532, "pref_name": "P-MENTHANE HYDROPEROXIDE", "inchikey": "XSZYESUNPWGWFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-8-4-6-9(7-5-8)10(2,3)12-11/h8-9,11H,4-7H2,1-3H3/t8-,9+", "smiles": "CC1CCC(CC1)C(C)(C)OO"}, {"compound_id": 3428364, "pref_name": "4-{5-[3-(4-BROMO-THIOPHEN-2-YLMETHYL)-1-BUTYL-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-2-BUTYL-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "NBWKIPUSXXLACK-MYYYXRDXSA-N", "inchi": "InChI=1S/C29H33BrN4O4S/c1-4-6-8-26-31-16-23(33(26)17-20-9-11-21(12-10-20)28(36)38-3)15-25-27(35)32(13-7-5-2)29(37)34(25)18-24-14-22(30)19-39-24/h9-12,14-16,19H,4-8,13,17-18H2,1-3H3/b25-15-", "smiles": "CCCCN1C(=O)N(Cc2cc(Br)cs2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3428072, "pref_name": "2-BROMO-1-(NAPHTHALEN-2-YL)ETHANONE ", "inchikey": "YHXHHGDUANVQHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2", "smiles": "BrCC(=O)c1ccc2ccccc2c1"}, {"compound_id": 3204542, "pref_name": "5-[3-ETHYL-5-[(3-ETHYLTHIAZOLIDIN-2-YLIDENE)ETHYLIDENE]-4-OXOTHIAZOLIDIN-2-YLIDENE]-4-OXO-2-THIOXOTHIAZOLIDIN-3-ACETIC ACID", "inchikey": "ICKCVZCUTGPMSI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19N3O4S4/c1-3-18-7-8-26-11(18)6-5-10-14(23)19(4-2)16(27-10)13-15(24)20(9-12(21)22)17(25)28-13/h5-6H,3-4,7-9H2,1-2H3,(H,21,22)", "smiles": "O=C(O)CN1C(=O)C(SC1=S)=C2SC(=CC=C3SCCN3CC)C(=O)N2CC"}, {"compound_id": 2132002, "pref_name": "MB07811", "inchikey": "LGGPZDRLTDGYSQ-JADSYQMUSA-N", "inchi": "InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35+/m0/s1", "smiles": "Cc1cc(OC[P@@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1"}, {"compound_id": 3200841, "pref_name": "HELIOSUPINE", "inchikey": "HRSGCYGUWHGOPY-WBZSCFCESA-N", "inchi": "InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/t13-,15-,16+,20+/m0/s1", "smiles": "C/C=C(/C)C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O"}, {"compound_id": 3455849, "pref_name": "N-(4-TERT-BUTYLBENZYL)-1,3-DIMETHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "LPVWDEIWTSVIRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O/c1-12-15(11-20(5)19-12)16(21)18-10-13-6-8-14(9-7-13)17(2,3)4/h6-9,11H,10H2,1-5H3,(H,18,21)", "smiles": "Cc1nn(C)cc1C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3239216, "pref_name": "BIS(DODECYLTHIO)DIOCTYLSTANNANE", "inchikey": "ZLQKLRJBHMDQPD-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H26S.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-5-7-8-6-4-2;/h2*13H,2-12H2,1H3;2*1,3-8H2,2H3;/q;;;;+2/p-2/rC40H84S2Sn/c1-5-9-13-17-21-23-25-27-29-33-37-41-43(39-35-31-19-15-11-7-3,40-36-32-20-16-12-8-4)42-38-34-30-28-26-24-22-18-14-10-6-2/h5-40H2,1-4H3", "smiles": "S(CCCCCCCCCCCC)[Sn](SCCCCCCCCCCCC)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3224960, "pref_name": "TETRASODIUM 3-[[4-[[[[4-[(2-AMINO-8-HYDROXY-6-SULPHONATO-1-NAPHTHYL)AZO]-3-SULPHONATOPHENYL]AMINO]CARBONYL]AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXY-7-(PHENYLAMINO)NAPHTHALENE-2-SULPHONATE", "inchikey": "JRJCNERLGKHTBE-UHFFFAOYSA-J", "inchi": "InChI=1/C39H30N8O15S4.4Na/c40-28-11-6-20-15-26(63(51,52)53)19-31(48)35(20)36(28)46-44-29-12-8-24(17-32(29)64(54,55)56)42-39(50)43-25-9-13-30(33(18-25)65(57,58)59)45-47-37-34(66(60,61)62)16-21-14-23(7-10-27(21)38(37)49)41-22-4-2-1-3-5-22;;;;/h1-19,41,48-49H,40H2,(H2,42,43,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC=4C=CC=CC4)C(=C1)S(=O)(=O)[O-])NC5=CC=C(N=NC6=C(N)C=CC7=CC(=CC(O)=C76)S(=O)(=O)[O-])C(=C5)S(=O)(=O)[O-]"}, {"compound_id": 3196917, "pref_name": "(5-METHOXY-1-METHYLENEPENTYL)CYCLOHEXANE", "inchikey": "AGBZDYNQIZQHHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c1-12(8-6-7-11-14-2)13-9-4-3-5-10-13/h13H,1,3-11H2,2H3", "smiles": "COCCCCC(=C)C1CCCCC1"}, {"compound_id": 3454382, "pref_name": "6-(TRICHLOROMETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "QHFYHZBGKSVKIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Cl3N5/c5-4(6,7)1-10-2(8)12-3(9)11-1/h(H4,8,9,10,11,12)", "smiles": "Nc1nc(N)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3215494, "pref_name": "1,1,3,3,5,5,7-HEPTAMETHYL-7-PHENYLTETRASILOXANE-1,7-DIOL", "inchikey": "RJTUIXZDEWONHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O5Si4/c1-19(2,14)16-20(3,4)17-21(5,6)18-22(7,15)13-11-9-8-10-12-13/h8-12,14-15H,1-7H3", "smiles": "C[Si](C)(O)O[Si](C)(C)O[Si](C)(C)O[Si](C)(O)C1=CC=CC=C1;C[Si](C)(O)O[Si](C)(C)O[Si](C)(C)O[Si](C)(O)c1ccccc1"}, {"compound_id": 3196902, "pref_name": "MORPHOLINE, 4-(CHLOROACETYL)-", "inchikey": "YMQRPXBBBOXHNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10ClNO2/c7-5-6(9)8-1-3-10-4-2-8/h1-5H2", "smiles": "ClCC(=O)N1CCOCC1"}, {"compound_id": 3259939, "pref_name": "BIS(2-(2-BUTOXYETHOXY)ETHYL) UNDECANEDIOATE", "inchikey": "PAVCUFXONGUODS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H52O8/c1-3-5-16-30-18-20-32-22-24-34-26(28)14-12-10-8-7-9-11-13-15-27(29)35-25-23-33-21-19-31-17-6-4-2/h3-25H2,1-2H3", "smiles": "CCCCOCCOCCOC(=O)CCCCCCCCCC(=O)OCCOCCOCCCC"}, {"compound_id": 3251402, "pref_name": "2-ETHYL-6-ISOPROPYLANILINE", "inchikey": "OTZUSNPBNWUXCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-4-9-6-5-7-10(8(2)3)11(9)12/h5-8H,4,12H2,1-3H3", "smiles": "CCc1c(N)c(ccc1)C(C)C"}, {"compound_id": 3219934, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS(PENTYLAMINO)-", "inchikey": "RHGBRYSELHPAFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O2/c1-3-5-9-15-25-19-13-14-20(26-16-10-6-4-2)22-21(19)23(27)17-11-7-8-12-18(17)24(22)28/h7-8,11-14,25-26H,3-6,9-10,15-16H2,1-2H3", "smiles": "CCCCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(NCCCCC)cc1"}, {"compound_id": 3429867, "pref_name": "6-(5-CHLORO-3-METHYL-BENZOFURAN-2-SULFONYL)-2H-PYRIDAZIN-3-ONE ", "inchikey": "FXFPQPNUMWQRAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)", "smiles": "Cc1c(oc2ccc(Cl)cc12)S(=O)(=O)C3=NNC(=O)C=C3"}, {"compound_id": 3193527, "pref_name": "2-METHYLDECANOIC ACID", "inchikey": "SAOSCTYRONNFTC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-3-4-5-6-7-8-9-10(2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)", "smiles": "O=C(O)C(C)CCCCCCCC"}, {"compound_id": 3202719, "pref_name": "DISODIUM 2,2'-IMINOBIS(ETHANESULPHONATE)", "inchikey": "DGRPFIPXTOTJTG-UHFFFAOYSA-L", "inchi": "InChI=1/C4H11NO6S2.2Na/c6-12(7,8)3-1-5-2-4-13(9,10)11;;/h5H,1-4H2,(H,6,7,8)(H,9,10,11);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])CCNCCS(=O)(=O)[O-]"}, {"compound_id": 3234343, "pref_name": "TETRADECYL HEPTANOATE", "inchikey": "IRYILAALKRHYJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-23-21(22)19-17-8-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CCCCCC"}, {"compound_id": 3230938, "pref_name": "2,3,6,7-ANTHRACENETETROL, 9,10-DIHYDRO-9,9,10,10-TETRAMETHYL-", "inchikey": "OVYOPMBBXJXHQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O4/c1-17(2)9-5-13(19)15(21)7-11(9)18(3,4)12-8-16(22)14(20)6-10(12)17/h5-8,19-22H,1-4H3", "smiles": "CC1(C)c2cc(O)c(O)cc2C(C)(C)c2c1cc(O)c(O)c2"}, {"compound_id": 3446503, "pref_name": "7-(4-NITROPHENOXY)COUMARIN", "inchikey": "PDLOGNIDCQJOKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9NO5/c17-15-8-2-10-1-5-13(9-14(10)21-15)20-12-6-3-11(4-7-12)16(18)19/h1-9H", "smiles": "[O-][N+](=O)c1ccc(Oc2ccc3C=CC(=O)Oc3c2)cc1"}, {"compound_id": 3227371, "pref_name": "3,3-DIMETHYLBUTAN-2-OL", "inchikey": "DFOXKPDFWGNLJU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3", "smiles": "OC(C)C(C)(C)C"}, {"compound_id": 3441359, "pref_name": "SULCOTRIONE", "inchikey": "PQTBTIFWAXVEPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3", "smiles": "CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1"}, {"compound_id": 3192916, "pref_name": "[1,1'-BIPHENYL]-4,4'-DIAMINE, N,N'-BIS(2,4-DINITROPHENYL)-3,3'-DIMETHOXY-", "inchikey": "JIHCTUPQGPSRBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N6O10/c1-41-25-11-15(3-7-21(25)27-19-9-5-17(29(33)34)13-23(19)31(37)38)16-4-8-22(26(12-16)42-2)28-20-10-6-18(30(35)36)14-24(20)32(39)40/h3-14,27-28H,1-2H3", "smiles": "COc1cc(ccc1Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])c1cc(OC)c(Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1"}, {"compound_id": 3254646, "pref_name": "5-NITROINDAZOLE", "inchikey": "WSGURAYTCUVDQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)", "smiles": "[O-][N+](=O)c1cc2c([nH]nc2)cc1"}, {"compound_id": 3252246, "pref_name": "9 , 10-DIHYDROXY-9 , 10-DI-N-PROPYL-9 , 10-DIHYDRO-1 , 2 , 5 , 6-DIBENZANTHRACENE", "inchikey": "FRQSMRFSNSDREC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28O2/c1-3-17-27(29)23-15-13-20-10-6-8-12-22(20)26(23)28(30,18-4-2)24-16-14-19-9-5-7-11-21(19)25(24)27/h5-16,29-30H,3-4,17-18H2,1-2H3", "smiles": "CCCC1(O)c2ccc3ccccc3c2C(O)(CCC)c4ccc5ccccc5c14"}, {"compound_id": 3211808, "pref_name": "5,10-DIOXATRICYCLO[7.1.0.04,6]DECANE", "inchikey": "USGYMDAUQBQWFU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O2/c1-2-6-8(10-6)4-3-7-5(1)9-7/h5-8H,1-4H2", "smiles": "O1C2CCC3OC3CCC12"}, {"compound_id": 3195857, "pref_name": "(2S,3S,4S,5R)-6-[5-(5,7-DIHYDROXY-4-OXOCHROMEN-2-YL)-2-HYDROXYPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "JDOFZOKGCYYUER-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "c1cc(c(cc1c1cc(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3217326, "pref_name": "2-(2-(DIMETHYLAMINO)ETHOXY)ETHYL ACETOACETATE", "inchikey": "GIJVAQNLTSPVGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO4/c1-9(12)8-10(13)15-7-6-14-5-4-11(2)3/h4-8H2,1-3H3", "smiles": "CN(C)CCOCCOC(=O)CC(=O)C"}, {"compound_id": 3256803, "pref_name": "3-ETHYL-3-PHENYLPENTANE-1,5-DIOL", "inchikey": "JDYDBAVDWRWTCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-2-13(8-10-14,9-11-15)12-6-4-3-5-7-12/h3-7,14-15H,2,8-11H2,1H3", "smiles": "CCC(CCO)(CCO)c1ccccc1"}, {"compound_id": 3222240, "pref_name": "CIS-2-TERT-BUTYLCYCLOHEXYL ACETATE", "inchikey": "FINOAUDUYKVGDS-WDEREUQCSA-N", "inchi": "InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11+/m0/s1", "smiles": "CC(=O)O[C@@H]1CCCC[C@@H]1C(C)(C)C"}, {"compound_id": 2127942, "pref_name": "PSEUDOEPHEDRINE", "inchikey": "KWGRBVOPPLSCSI-WCBMZHEXSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1", "smiles": "CN[C@@H](C)[C@@H](O)c1ccccc1"}, {"compound_id": 3199482, "pref_name": "THIAZOLE, 2,4-DIMETHYL-", "inchikey": "OBSLLHNATPQFMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3", "smiles": "Cc1nc(C)cs1"}, {"compound_id": 3224174, "pref_name": "L-3372", "inchikey": "ZHGKQUXXASLVQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3", "smiles": "CCCCc1c(C(=O)c2ccc(O)cc2)c2c(o1)cccc2"}, {"compound_id": 3430221, "pref_name": "N-(4-BROMOPHENYL)-2-(2-(3-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "CGBCKIGVJPVVHZ-PYCFMQQDSA-N", "inchi": "InChI=1S/C18H15BrFN3OS/c1-23-16(10-17(24)21-14-7-5-12(19)6-8-14)11-25-18(23)22-15-4-2-3-13(20)9-15/h2-9,11H,10H2,1H3,(H,21,24)/b22-18-", "smiles": "CN1C(=CS/C/1=N\\c2cccc(F)c2)CC(=O)Nc3ccc(Br)cc3"}, {"compound_id": 2128542, "pref_name": "TRIENTINE", "inchikey": "VILCJCGEZXAXTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2", "smiles": "NCCNCCNCCN"}, {"compound_id": 3450551, "pref_name": "METHYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLHEXANOATE", "inchikey": "PWRQTEMIYBJJNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26N4O5S/c1-6-11(4)9-12(13(20)24-5)25(22,23)14-16-10-19(17-14)15(21)18(7-2)8-3/h10-12H,6-9H2,1-5H3", "smiles": "CCC(C)CC(C(=O)OC)S(=O)(=O)c1ncn(n1)C(=O)N(CC)CC"}, {"compound_id": 3439627, "pref_name": "9-HYDROXY-4-IMINO-9-MORPHOLIN-3-PHENYL-4-YL-3,4,6,7,9,9A-HEXAHYDRO-1H-PYRIMIDO[5,4-A]PYRROLIZINE-2(5H)-ONE", "inchikey": "MWIOFXGGOPHPEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O3/c20-17-15-14-7-4-8-23(14)19(26,22-9-11-27-12-10-22)16(15)21-18(25)24(17)13-5-2-1-3-6-13/h1-3,5-6,16,20,26H,4,7-12H2,(H,21,25)", "smiles": "OC1(C2NC(=O)N(C(=N)C2=C3CCCN13)c4ccccc4)N5CCOCC5"}, {"compound_id": 3437716, "pref_name": "3-[3-(3-BROMOTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]-2-CHLORO-8-METHYLQUINOLINE", "inchikey": "DLIIESXZCFYHJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrClN3S/c1-9-3-2-4-10-7-11(17(19)20-15(9)10)13-8-14(22-21-13)16-12(18)5-6-23-16/h2-7,13,21H,8H2,1H3", "smiles": "Cc1cccc2cc(C3CC(=NN3)c4sccc4Br)c(Cl)nc12"}, {"compound_id": 3245127, "pref_name": "7-OXABICYCLO[4.1.0]HEPTAN-2-ONE", "inchikey": "QKOHEJBTNOEACF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O2/c7-4-2-1-3-5-6(4)8-5/h5-6H,1-3H2", "smiles": "O=C1CCCC2OC12"}, {"compound_id": 2319041, "pref_name": "HYOSCYAMINE SULFATE", "inchikey": "BXSVDJUWKSRQMD-ITMJLNKNSA-N", "inchi": "InChI=1S/2C17H23NO3.H2O4S.2H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);2*1H2/t2*13-,14+,15+,16-;;;/m11.../s1", "smiles": "CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2.CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2.O.O.O=S(=O)(O)O"}, {"compound_id": 3255760, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[4-[2-(4-SULFAMOYLPHENYL)-5-(TRIFLUOROMETHYL)PYRAZOL-3-YL]BENZOYL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ZSTBSABHKHAHNU-CTNWFZKLSA-N", "inchi": "InChI=1S/C23H20F3N3O10S/c24-23(25,26)15-9-14(29(28-15)12-5-7-13(8-6-12)40(27,36)37)10-1-3-11(4-2-10)21(35)39-22-18(32)16(30)17(31)19(38-22)20(33)34/h1-9,16-19,22,30-32H,(H,33,34)(H2,27,36,37)/t16-,17-,18+,19-,22?/m0/s1", "smiles": "c1cc(ccc1c1cc(C(F)(F)F)nn1c1ccc(cc1)S(=O)(=O)N)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3210853, "pref_name": "4'-DIMETHYLAMINOACETANILIDE", "inchikey": "XZEJXEZIWLTFJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-8(13)11-9-4-6-10(7-5-9)12(2)3/h4-7H,1-3H3,(H,11,13)", "smiles": "CN(C)c1ccc(NC(=O)C)cc1"}, {"compound_id": 3209229, "pref_name": "ZIRCONIUM(IV) BROMIDE", "inchikey": "BXCXPMIAMBTWPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F3N2O4/c1-2-25-14(23)15(16(17,18)19,21-8-10-24-11-9-21)20-13(22)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,20,22)", "smiles": "CCOC(=O)C(NC(=O)C1=CC=CC=C1)(N1CCOCC1)C(F)(F)F"}, {"compound_id": 3247009, "pref_name": "N-(4-CHLORO-O-TOLYL)-2-[(4-METHYL-2-NITROPHENYL)AZO]-3-OXOBUTYRAMIDE", "inchikey": "YKGFGBOGVZQVNV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17ClN4O4/c1-10-4-6-15(16(8-10)23(26)27)21-22-17(12(3)24)18(25)20-14-7-5-13(19)9-11(14)2/h4-9,17H,1-3H3,(H,20,25)", "smiles": "O=C(NC1=CC=C(Cl)C=C1C)C(N=NC2=CC=C(C=C2[N+](=O)[O-])C)C(=O)C"}, {"compound_id": 3241195, "pref_name": "EMYLCAMATE", "inchikey": "SLWGJZPKHAXZQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)", "smiles": "CCC(C)(CC)OC(=O)N"}, {"compound_id": 3449524, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-(TETRADECYLOXY)PHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "LUSCQKSXJRTYJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H39F2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-33-24-19-17-23(18-20-24)27-22-34-29(32-27)28-25(30)15-14-16-26(28)31/h14-20,27H,2-13,21-22H2,1H3", "smiles": "CCCCCCCCCCCCCCOc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3204358, "pref_name": "AMIDE OF OLEIC ACID WITH N-METHYL-AMINOACETIC ACID, 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"CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1"}, {"compound_id": 3255271, "pref_name": "ETHANOLAMINE", "inchikey": "HZAXFHJVJLSVMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2", "smiles": "NCCO"}, {"compound_id": 3225636, "pref_name": "SERMORELIN", "inchikey": "WGWPRVFKDLAUQJ-MITYVQBRSA-N", "inchi": 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3241314, "pref_name": "PHOSPHONIC ACID, 1,12-DODECANEDIYLBIS-", "inchikey": "BEPFDRNIALBIKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28O6P2/c13-19(14,15)11-9-7-5-3-1-2-4-6-8-10-12-20(16,17)18/h1-12H2,(H2,13,14,15)(H2,16,17,18)", "smiles": "OP(=O)(O)CCCCCCCCCCCCP(=O)(O)O"}, {"compound_id": 3227166, "pref_name": "2-DECYLTETRADECYL PALMITATE", "inchikey": "XCAUJCHNSFAEEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C40H80O2/c1-4-7-10-13-16-19-21-22-23-25-28-31-34-37-40(41)42-38-39(35-32-29-26-18-15-12-9-6-3)36-33-30-27-24-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCCCC)CCCCCCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3229038, "pref_name": "4,5-DINITROANTHRACEN-9(10H)-ONE", "inchikey": "SHETWBIODFGNGI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H8N2O5/c17-14-8-3-1-5-12(15(18)19)10(8)7-11-9(14)4-2-6-13(11)16(20)21/h1-6H,7H2", "smiles": "O=C1C2=CC=CC(=C2CC=3C1=CC=CC3[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 2319284, "pref_name": "PRADIGASTAT", "inchikey": "GXALXAKNHIROPE-QAQDUYKDSA-N", "inchi": "InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/t16-,17-", "smiles": "O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1"}, {"compound_id": 3444541, "pref_name": "3-BENZYL-2-(N'-SEC-BUTYLIDENE-HYDRAZINO)-3H-QUINAZOLIN-4-ONE", "inchikey": "ANTGQMBIVSECRJ-KGENOOAVSA-N", "inchi": "InChI=1S/C19H20N4O/c1-3-14(2)21-22-19-20-17-12-8-7-11-16(17)18(24)23(19)13-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,20,22)/b21-14+", "smiles": "CC\\C(=N\\NC1=Nc2ccccc2C(=O)N1Cc3ccccc3)\\C"}, {"compound_id": 2125095, "pref_name": "PSEUDOEPHEDRINE SULFATE", "inchikey": "CAVQBDOACNULDN-NRCOEFLKSA-N", "inchi": "InChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10+;/m00./s1", "smiles": "CN[C@@H](C)[C@@H](O)c1ccccc1.CN[C@@H](C)[C@@H](O)c1ccccc1.O=S(=O)(O)O"}, {"compound_id": 3194142, "pref_name": "DIETHYL 2,3-DIACETYLSUCCINATE", "inchikey": "GJEDSIHWCPPJFN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O6/c1-5-17-11(15)9(7(3)13)10(8(4)14)12(16)18-6-2/h9-10H,5-6H2,1-4H3", "smiles": "O=C(OCC)C(C(=O)C)C(C(=O)OCC)C(=O)C"}, {"compound_id": 3449289, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(2-FLUORO-4-HEPTYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "RIFVBVNDPQBXJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24F3NO/c1-2-3-4-5-6-8-15-11-12-16(19(25)13-15)20-14-27-22(26-20)21-17(23)9-7-10-18(21)24/h7,9-13,20H,2-6,8,14H2,1H3", "smiles": "CCCCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(F)c1"}, {"compound_id": 3225395, "pref_name": "(1-METHYL-3-PIPERIDYL)METHANOL", "inchikey": "UGXQXVDTGJCQHR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO/c1-8-4-2-3-7(5-8)6-9/h7,9H,2-6H2,1H3", "smiles": "OCC1CN(C)CCC1"}, {"compound_id": 3202526, "pref_name": "(4Z,6Z)-ALLOOCIMENE", "inchikey": "GQVMHMFBVWSSPF-DAIHKBMKSA-N", "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5-", "smiles": "CC(=CC)C=CC=C(C)C"}, {"compound_id": 3439059, "pref_name": "3-(4-METHOXY-PHENYLCARBAMOYL)-1-[(4-SULFAMOYL-PHENYL CARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "NJMIQYUTEQAELR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4O5S.ClH/c1-30-18-8-4-17(5-9-18)24-21(27)15-3-2-12-25(13-15)14-20(26)23-16-6-10-19(11-7-16)31(22,28)29;/h2-13H,14H2,1H3,(H3-,22,23,24,26,27,28,29);1H", "smiles": "[Cl-].COc1ccc(NC(=O)c2ccc[n+](CC(=O)Nc3ccc(cc3)S(=O)(=O)N)c2)cc1"}, {"compound_id": 3428220, "pref_name": "OCTYL 3,4-DIHYDROXYBENZOATE", "inchikey": "BPRDKTKLZBOBGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O4/c1-2-3-4-5-6-7-10-19-15(18)12-8-9-13(16)14(17)11-12/h8-9,11,16-17H,2-7,10H2,1H3", "smiles": "CCCCCCCCOC(=O)c1ccc(O)c(O)c1"}, {"compound_id": 3225185, "pref_name": "PENTAFLUOROBENZENESULPHENYL CHLORIDE", "inchikey": "ILZYHMZOLCNNCP-UHFFFAOYSA-N", "inchi": "InChI=1/C6ClF5S/c7-13-6-4(11)2(9)1(8)3(10)5(6)12", "smiles": "FC=1C(F)=C(F)C(SCl)=C(F)C1F"}, {"compound_id": 3452626, "pref_name": "N'-((4-CHLOROPHENYL)METHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "HMNZLLWIOWIOIF-FZSIALSZSA-N", "inchi": "InChI=1S/C11H6ClF3N4OS/c12-7-3-1-6(2-4-7)5-16-18-10(20)8-9(11(13,14)15)17-19-21-8/h1-5H,(H,18,20)/b16-5+", "smiles": "FC(F)(F)c1nnsc1C(=O)N\\N=C\\c2ccc(Cl)cc2"}, {"compound_id": 3441311, "pref_name": "2-OXO-N-(M-TOLYLCARBAMOYL)CYCLODODECANE-1-SULFONAMIDE", "inchikey": "ZKJXYTSWXDZCLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O4S/c1-16-11-10-12-17(15-16)21-20(24)22-27(25,26)19-14-9-7-5-3-2-4-6-8-13-18(19)23/h10-12,15,19H,2-9,13-14H2,1H3,(H2,21,22,24)", "smiles": "Cc1cccc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)c1"}, {"compound_id": 3446384, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-(ETHYLTHIOMETHYL)-3-((2-METHYLTHIAZOL-4-YL)METHYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE", "inchikey": "XXSXUPLQHGFORO-CFRMEGHHSA-N", "inchi": "InChI=1S/C28H33N5O4S2/c1-5-7-8-25-29-14-23(31(25)15-20-9-11-21(12-10-20)27(35)37-4)13-24-26(34)33(18-38-6-2)28(36)32(24)16-22-17-39-19(3)30-22/h9-14,17H,5-8,15-16,18H2,1-4H3/b24-13-", "smiles": "CCCCc1ncc(\\C=C\\2/N(Cc3csc(C)n3)C(=O)N(CSCC)C2=O)n1Cc4ccc(cc4)C(=O)OC"}, {"compound_id": 3214852, "pref_name": "SODIUM 2-[[4-(DIETHYLAMINO)PHENYL]AZO]BENZOATE", "inchikey": "YXMJFRIGFACAPU-UHFFFAOYSA-M", "inchi": "InChI=1/C17H19N3O2.Na/c1-3-20(4-2)14-11-9-13(10-12-14)18-19-16-8-6-5-7-15(16)17(21)22;/h5-12H,3-4H2,1-2H3,(H,21,22);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=CC1N=NC2=CC=C(C=C2)N(CC)CC"}, {"compound_id": 3197173, "pref_name": "TISOQUONE", "inchikey": "CTCYPMQAPSGBTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NS/c1-2-17(13-8-4-3-5-9-13)12-18-16(19)14-10-6-7-11-15(14)17/h3-11H,2,12H2,1H3,(H,18,19)", "smiles": "CCC1(CNC(=S)c2ccccc12)c3ccccc3"}, {"compound_id": 3254434, "pref_name": "2-BENZOTHIAZOLESULFENAMIDE, N-(2-BENZOTHIAZOLYLTHIO)-N-(1,1-DIMETHYLETHYL)-", "inchikey": "VILGDADBAQFRJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3S4/c1-18(2,3)21(24-16-19-12-8-4-6-10-14(12)22-16)25-17-20-13-9-5-7-11-15(13)23-17/h4-11H,1-3H3", "smiles": "CC(C)(C)N(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1"}, {"compound_id": 3437662, "pref_name": "N-[(1-METHYL-1H-PYRAZOLE-4-YL)CARBONYL]-N'-(2-N-PROYLPHENYL)-THIOUREA", "inchikey": "BFDPNKGQHGOJQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4OS/c1-3-6-11-7-4-5-8-13(11)17-15(21)18-14(20)12-9-16-19(2)10-12/h4-5,7-10H,3,6H2,1-2H3,(H2,17,18,20,21)", "smiles": "CCCc1ccccc1NC(=S)NC(=O)c2cnn(C)c2"}, {"compound_id": 3207500, "pref_name": "2,6-DIBROMOANILINE", "inchikey": "XIRRDAWDNHRRLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2", "smiles": "Nc1c(Br)cccc1Br"}, {"compound_id": 3434036, "pref_name": "METHYL 7-ACETYLPHENAZINE-1-CARBOXYLATE", "inchikey": "NCSVEXLIDGSDDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O3/c1-9(19)10-6-7-12-14(8-10)17-13-5-3-4-11(15(13)18-12)16(20)21-2/h3-8H,1-2H3", "smiles": "COC(=O)c1cccc2nc3cc(ccc3nc12)C(=O)C"}, {"compound_id": 3211250, "pref_name": "N-METHYLPROPYN-2-YLAMINE", "inchikey": "HQFYIDOMCULPIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N/c1-3-4-5-2/h1,5H,4H2,2H3", "smiles": "CNCC#C"}, {"compound_id": 3438033, "pref_name": "6-OXO-2-(4-(TRIFLUOROMETHOXY)BENZYLTHIO)-4-(2-(TRIFLUOROMETHYL)PHENYL)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "SNFWCJIVWUVRNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11F6N3O2S/c21-19(22,23)15-4-2-1-3-13(15)16-14(9-27)17(30)29-18(28-16)32-10-11-5-7-12(8-6-11)31-20(24,25)26/h1-8H,10H2,(H,28,29,30)", "smiles": "FC(F)(F)Oc1ccc(CSC2=NC(=C(C#N)C(=O)N2)c3ccccc3C(F)(F)F)cc1"}, {"compound_id": 3252144, "pref_name": "6-HYDRAZINO-M-TOLUENESULPHONIC ACID", "inchikey": "FLXYPZWCPSJVEX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O3S/c1-5-4-6(13(10,11)12)2-3-7(5)9-8/h2-4,9H,8H2,1H3,(H,10,11,12)", "smiles": "O=S(=O)(O)C1=CC=C(NN)C(=C1)C"}, {"compound_id": 3450502, "pref_name": "METHYL-6-EPI-CUCURBATE", "inchikey": "OOYCGMQJIWHWHA-DKLPLTIYSA-N", "inchi": "InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-12,14H,3,6-9H2,1-2H3/b5-4-/t10-,11+,12-/m1/s1", "smiles": "CC\\C=C/C[C@@H]1[C@H](O)CC[C@@H]1CC(=O)OC"}, {"compound_id": 3258914, "pref_name": "BENZENESULFONIC ACID, MONO-C11-13-BRANCHED ALKYL DERIVS., SODIUM SALTS", "inchikey": "HLZPFMSGWIVXAK-UHFFFAOYSA-M", "inchi": "InChI=1/C18H30O3S.Na/c1-3-5-9-16(4-2)10-7-6-8-11-17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(C=C1)CCCCCC(CC)CCCC"}, {"compound_id": 3209604, "pref_name": "BENZOIC ACID, 3-AMINO-4-CHLORO-, DODECYL ESTER", "inchikey": "PFDZHCMFQQMXSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30ClNO2/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)16-12-13-17(20)18(21)15-16/h12-13,15H,2-11,14,21H2,1H3", "smiles": "CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(N)c1"}, {"compound_id": 3452011, "pref_name": "(S)-4-(5-(2-CHLOROPHENYL)-3-(3-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "FZCQUJFICFSQSK-NRFANRHFSA-N", "inchi": "InChI=1S/C21H18ClN3O3S/c22-19-7-2-1-6-18(19)21-13-20(14-4-3-5-16(26)12-14)24-25(21)15-8-10-17(11-9-15)29(23,27)28/h1-12,21,26H,13H2,(H2,23,27,28)/t21-/m0/s1", "smiles": "NS(=O)(=O)c1ccc(cc1)N2N=C(C[C@H]2c3ccccc3Cl)c4cccc(O)c4"}, {"compound_id": 3244468, "pref_name": "4-BENZYL HYDROGEN N-FORMYL-L-ASPARTATE", "inchikey": "ZPCUHIBUEFGPCP-JTQLQIEISA-N", "inchi": "InChI=1/C12H13NO5/c14-8-13-10(12(16)17)6-11(15)18-7-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,13,14)(H,16,17)", "smiles": "O=CNC(C(=O)O)CC(=O)OCC=1C=CC=CC1"}, {"compound_id": 3209905, "pref_name": "2,2'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[N-(2-METHYLPHENYL)-3-OXOBUTYRAMIDE]", "inchikey": "WYFHUBCFEZAVLO-UHFFFAOYSA-N", "inchi": "InChI=1/C36H36N6O6/c1-21-11-7-9-13-27(21)37-35(45)33(23(3)43)41-39-29-17-15-25(19-31(29)47-5)26-16-18-30(32(20-26)48-6)40-42-34(24(4)44)36(46)38-28-14-10-8-12-22(28)2/h7-20,33-34H,1-6H3,(H,37,45)(H,38,46)", "smiles": "O=C(NC=1C=CC=CC1C)C(N=NC=2C=CC(=CC2OC)C3=CC=C(N=NC(C(=O)NC=4C=CC=CC4C)C(=O)C)C(OC)=C3)C(=O)C"}, {"compound_id": 3457921, "pref_name": "4-{[3-OXO-3-(2-OXO-2H-CHROMEN-3-YL)-1-PHENYLPROPYL]AMINO}BENZOIC ACID", "inchikey": "VZJBQJOXCLZGDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19NO5/c27-22(20-14-18-8-4-5-9-23(18)31-25(20)30)15-21(16-6-2-1-3-7-16)26-19-12-10-17(11-13-19)24(28)29/h1-14,21,26H,15H2,(H,28,29)", "smiles": "OC(=O)c1ccc(NC(CC(=O)C2=Cc3ccccc3OC2=O)c4ccccc4)cc1"}, {"compound_id": 3446853, "pref_name": "2-BROMO-1-(6-METHYLNAPHTHALEN-2-YL)ETHANONE", "inchikey": "UYZKBDOVBQHHHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrO/c1-9-2-3-11-7-12(13(15)8-14)5-4-10(11)6-9/h2-7H,8H2,1H3", "smiles": "Cc1ccc2cc(ccc2c1)C(=O)CBr"}, {"compound_id": 3215287, "pref_name": "1,2,3,4,5-PENTABROMO-6-[2-(2,3,4,5-TETRABROMOPHENYL)ETHYL]BENZENE", "inchikey": "XNPJNISOXKQOSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H5Br9/c15-6-3-4(7(16)11(20)10(6)19)1-2-5-8(17)12(21)14(23)13(22)9(5)18/h3H,1-2H2", "smiles": "Brc1cc(CCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br"}, {"compound_id": 3455413, "pref_name": "2-CYCLOHEXYL-6-METHOXY-4-((2-METHYLPIPERIDIN-1-YL)METHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "PXNNGOZSNWVSNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31NO3/c1-14-8-6-7-11-20(14)13-16-12-17(22-2)23-19(18(16)21)15-9-4-3-5-10-15/h12,14-15,17,19H,3-11,13H2,1-2H3", "smiles": "COC1OC(C2CCCCC2)C(=O)C(=C1)CN3CCCCC3C"}, {"compound_id": 3253159, "pref_name": "3-(BENZYLAMINO)PROPIONITRILE", "inchikey": "MWTGBAURSCEGSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,8-9H2", "smiles": "N#CCC[NH2+]Cc1ccccc1"}, {"compound_id": 3459479, "pref_name": "N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)FORMAMIDE", "inchikey": "BLADNMUEMJKCGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O3S2/c9-16(13,14)7-3-1-6(2-4-7)11-8(15)10-5-12/h1-5H,(H2,9,13,14)(H2,10,11,12,15)", "smiles": "NS(=O)(=O)c1ccc(NC(=S)NC=O)cc1"}, {"compound_id": 3456531, "pref_name": "BUTYL 5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "ZWRANKFNPRERGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N6O7S/c1-5-6-7-29-14(23)10-9-17-22(2)13(10)30(25,26)21-16(24)20-15-18-11(27-3)8-12(19-15)28-4/h8-9H,5-7H2,1-4H3,(H2,18,19,20,21,24)", "smiles": "CCCCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3214305, "pref_name": "ACETIC ACID, CHLORODIFLUORO-, ETHYL ESTER", "inchikey": "GVCAWQUJCHZRCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3", "smiles": "CCOC(=O)C(F)(F)Cl"}, {"compound_id": 3221227, "pref_name": "(2-AMINOPHENYL)ACETONITRILE", "inchikey": "LMDPYYUISNUGGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5,10H2", "smiles": "Nc1c(CC#N)cccc1"}, {"compound_id": 3452340, "pref_name": "4-(2-THIOXO-2,3-DIHYDRO-[1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-Y1)PHENY1-4-METHYLBENZENESULFONATE", "inchikey": "UROMWQFVDWPCRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N4O3S2/c1-14-6-12-17(13-7-14)31(27,28)29-16-10-8-15(9-11-16)20-23-19-5-3-2-4-18(19)21-24-22(30)25-26(20)21/h2-13H,1H3,(H,25,30)", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)C3=Nc4ccccc4C5=NC(=S)NN35"}, {"compound_id": 3458534, "pref_name": "1-(CYCLOHEXYLOXY)-5-ETHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "FQALJOIUUVEFRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O3S/c1-2-15-16(21)19-18(22)20(23-13-9-5-3-6-10-13)17(15)24-14-11-7-4-8-12-14/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H,19,21,22)", "smiles": "CCC1=C(Sc2ccccc2)N(OC3CCCCC3)C(=O)NC1=O"}, {"compound_id": 3233549, "pref_name": "BIS(1,1-DIMETHYLETHYL) DIOXYTEREPHTHALATE", "inchikey": "MEBDAPKZBGYVCA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22O6/c1-15(2,3)21-19-13(17)11-7-9-12(10-8-11)14(18)20-22-16(4,5)6/h7-10H,1-6H3", "smiles": "O=C(OOC(C)(C)C)C1=CC=C(C=C1)C(=O)OOC(C)(C)C"}, {"compound_id": 3218975, "pref_name": "CYCLOHEXANEACETIC ACID, ETHYL ESTER", "inchikey": "ZBDAMDWKXGTKBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3", "smiles": "CCOC(=O)CC1CCCCC1"}, {"compound_id": 3452481, "pref_name": "DIETHYL 4-(4-(2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-2-OXOETHOXY)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "CJKDIUGBSQVNHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N3O6/c1-7-33-25(31)22-17(5)27-18(6)23(26(32)34-8-2)24(22)19-9-11-20(12-10-19)35-14-21(30)29-16(4)13-15(3)28-29/h9-13,24,27H,7-8,14H2,1-6H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)n3nc(C)cc3C)cc2)C(=O)OCC)C"}, {"compound_id": 3437527, "pref_name": "2-(3-INDOLYL-METHYLENE)-INDAN-1-ONE", "inchikey": "CSROMUWJGQGRAV-JLHYYAGUSA-N", "inchi": "InChI=1S/C18H13NO/c20-18-13(9-12-5-1-2-7-16(12)18)10-14-11-19-17-8-4-3-6-15(14)17/h1-8,10-11,19H,9H2/b13-10+", "smiles": "O=C1\\C(=C\\c2c[nH]c3ccccc23)\\Cc4ccccc14"}, {"compound_id": 3444372, "pref_name": "N-[3-CHLORO-2-(2-CHLOROPHENYL)-4-OXOAZETIDIN-1-YL]ISONICOTINAMIDE", "inchikey": "HUIRTELBZXYOEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2N3O2/c16-11-4-2-1-3-10(11)13-12(17)15(22)20(13)19-14(21)9-5-7-18-8-6-9/h1-8,12-13H,(H,19,21)", "smiles": "ClC1C(N(NC(=O)c2ccncc2)C1=O)c3ccccc3Cl"}, {"compound_id": 2126186, "pref_name": "CEFPODOXIME", "inchikey": "WYUSVOMTXWRGEK-HBWVYFAYSA-N", "inchi": "InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1", "smiles": "COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OC)c3csc(N)n3)[C@H]2SC1"}, {"compound_id": 3441976, "pref_name": "DIHYDROERUCALEXIN", "inchikey": "GXHXCHAETADHEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2S2/c1-16-14-9-6-4-3-5-8(9)10(15)12(14)7-13-11(17-2)18-12/h3-6,10,15H,7H2,1-2H3", "smiles": "CON1c2ccccc2C(O)C13CN=C(SC)S3"}, {"compound_id": 3430662, "pref_name": "7-(2-(4-FLUOROPHENYL)-2-(METHOXYIMINO)ETHOXY)-3-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "DOJFJZBRVKHXQP-ROMGYVFFSA-N", "inchi": "InChI=1S/C24H18FNO4/c1-28-26-22(17-7-9-18(25)10-8-17)15-29-19-11-12-20-23(13-19)30-14-21(24(20)27)16-5-3-2-4-6-16/h2-14H,15H2,1H3/b26-22-", "smiles": "CO\\N=C(\\COc1ccc2C(=O)C(=COc2c1)c3ccccc3)/c4ccc(F)cc4"}, {"compound_id": 3214108, "pref_name": "DIETHYL MALEATE", "inchikey": "IEPRKVQEAMIZSS-WAYWQWQTSA-N", "inchi": "InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-", "smiles": "CCOC(=O)C=C/C(=O)OCC"}, {"compound_id": 3216681, "pref_name": "1,5-NAPHTHYLENE DI(ACETATE)", "inchikey": "OZXMAFKBBGXKSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O4/c1-9(15)17-13-7-3-6-12-11(13)5-4-8-14(12)18-10(2)16/h3-8H,1-2H3", "smiles": "CC(=O)Oc1cccc2c1cccc2OC(=O)C"}, {"compound_id": 3220008, "pref_name": "2-BUTYL-2H-BENZOFURAN-3-ONE", "inchikey": "UTHLRNLZDFHZFF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O2/c1-2-3-7-11-12(13)9-6-4-5-8-10(9)14-11/h4-6,8,11H,2-3,7H2,1H3", "smiles": "O=C1C=2C=CC=CC2OC1CCCC"}, {"compound_id": 3198747, "pref_name": "MONOPHOSPHOTHIAMINE PARENT", "inchikey": "HZSAJDVWZRBGIF-UHFFFAOYSA-O", "inchi": "InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1", "smiles": "Cc1c(CCOP(=O)(O)O)sc[n+]1Cc1c(N)nc(C)nc1"}, {"compound_id": 3237326, "pref_name": "N-[3-ACETYL-4-(OXIRANYLMETHOXY)PHENYL]BUTYRAMIDE", "inchikey": "MFGKLROXINRXIU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19NO4/c1-3-4-15(18)16-11-5-6-14(13(7-11)10(2)17)20-9-12-8-19-12/h5-7,12H,3-4,8-9H2,1-2H3,(H,16,18)", "smiles": "O=C(NC1=CC=C(OCC2OC2)C(=C1)C(=O)C)CCC"}, {"compound_id": 3194108, "pref_name": "N-(4-ACETYL-2-FLUOROPHENYL)ACETAMIDE", "inchikey": "VTSRUHHYVDPFBT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10FNO2/c1-6(13)8-3-4-10(9(11)5-8)12-7(2)14/h3-5H,1-2H3,(H,12,14)", "smiles": "O=C(NC1=CC=C(C=C1F)C(=O)C)C"}, {"compound_id": 3216806, "pref_name": "2-(METHYLTHIO)-1H-PYRIMIDIN-4-ONE", "inchikey": "UYHSQVMHSFXUOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8)", "smiles": "CSc1nccc(=O)[nH]1"}, {"compound_id": 3245941, "pref_name": "2,6-DICYCLOHEXYLPHENOL", "inchikey": "AUEZNTKYSSUTGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h7,12-15,19H,1-6,8-11H2", "smiles": "Oc1c(cccc1C1CCCCC1)C1CCCCC1"}, {"compound_id": 3205036, "pref_name": "2-((3-ISOCYANATO-2-METHYLPHENYL)METHYL)-M-PHENYLENE DIISOCYANATE", "inchikey": "UXSDGXOKNGHNEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N3O3/c1-12-13(4-2-5-15(12)18-9-21)8-14-16(19-10-22)6-3-7-17(14)20-11-23/h2-7H,8H2,1H3", "smiles": "Cc1c(Cc2c(cccc2N=C=O)N=C=O)cccc1N=C=O"}, {"compound_id": 3212847, "pref_name": "FORMYLCYCLOHEPTANE", "inchikey": "UGBFRCHGZFHSBC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c9-7-8-5-3-1-2-4-6-8/h7-8H,1-6H2", "smiles": "O=CC1CCCCCC1"}, {"compound_id": 3209407, "pref_name": "VINYL CARBAMATE EPOXIDE", "inchikey": "PSNIYGKWARCUAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO3/c4-3(5)7-2-1-6-2/h2H,1H2,(H2,4,5)", "smiles": "C1C(O1)OC(=N)O"}, {"compound_id": 2125773, "pref_name": "AMITHIOZONE", "inchikey": "SRVJKTDHMYAMHA-WUXMJOGZSA-N", "inchi": "InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+", "smiles": "CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1"}, {"compound_id": 3201898, "pref_name": "BIS(4-AMINO-3-METHYLCYCLOHEXYL)METHANE", "inchikey": "IGSBHTZEJMPDSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h10-15H,3-9,16-17H2,1-2H3", "smiles": "CC1CC(CC2CCC(N)C(C)C2)CCC1N"}, {"compound_id": 3254620, "pref_name": "3A,4,5,7A-TETRAHYDRO-7-METHYL-5-(TETRAHYDRO-2,5-DIOXOFURAN-3-YL)ISOBENZOFURAN-1,3-DIONE", "inchikey": "DGQOZCNCJKEVOA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2,6-8,10H,3-4H2,1H3", "smiles": "O=C1OC(=O)C(C1)C2C=C(C)C3C(=O)OC(=O)C3C2"}, {"compound_id": 3217173, "pref_name": "TRISODIUM FRUCTOSE DIPHOSPHATE", "inchikey": "RNBGYGVWRKECFJ-VRPWFDPXSA-N", "inchi": "InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1", "smiles": "O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].O[C@H]1[C@H](O)C(O)(CO[P]([O-])([O-])=O)O[C@@H]1CO[P]([O-])([O-])=O"}, {"compound_id": 3196682, "pref_name": "2H-1,2,3-TRIAZOLO[4,5-B]PYRIDIN-5-AMINE, 2-(3,4-DIMETHYLPHENYL)-", "inchikey": "QXPMCNRWQKGBQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N5/c1-8-3-4-10(7-9(8)2)18-16-11-5-6-12(14)15-13(11)17-18/h3-7H,1-2H3,(H2,14,15,17)", "smiles": "Cc1ccc(cc1C)n1nc2ccc(N)nc2n1"}, {"compound_id": 3436102, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-(2-NITROPHENYL)-1,4,6,7,8,9-HEXAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "OWDDOOZVDQHYQH-SFHVURJKSA-N", "inchi": "InChI=1S/C22H24N4O4/c1-3-30-22(27)17-12(2)24-21-19(20(23)13-8-4-6-10-15(13)25-21)18(17)14-9-5-7-11-16(14)26(28)29/h5,7,9,11,18H,3-4,6,8,10H2,1-2H3,(H3,23,24,25)/t18-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Nc2nc3CCCCc3c(N)c2[C@H]1c4ccccc4[N+](=O)[O-]"}, {"compound_id": 3219206, "pref_name": "HEXANOIC ACID, 2-ETHYL-, NEODYMIUM(3+) SALT", "inchikey": "QBKTXRLYEHZACW-UHFFFAOYSA-K", "inchi": "InChI=1S/3C8H16O2.Nd/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3", "smiles": "[Nd+3].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O"}, {"compound_id": 3259781, "pref_name": "[1-[[4-[3-(P-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]PHENYL]SULPHONYL]-1-METHYLETHYL]TRIMETHYLAMMONIUM METHYL SULPHATE", "inchikey": "SVZFYRDPMOKVLE-UHFFFAOYSA-M", "inchi": "InChI=1/C21H27ClN3O2S.CH4O4S/c1-21(2,25(3,4)5)28(26,27)19-12-10-18(11-13-19)24-15-14-20(23-24)16-6-8-17(22)9-7-16;1-5-6(2,3)4/h6-13H,14-15H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=S(=O)([O-])OC.O=S(=O)(C1=CC=C(C=C1)N2N=C(C=3C=CC(Cl)=CC3)CC2)C(C)(C)[N+](C)(C)C"}, {"compound_id": 3244933, "pref_name": "3H-2,1-BENZOXATHIOLE 1,1-DIOXIDE", "inchikey": "SDJPPXJZWJEAPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3S/c8-11(9)7-4-2-1-3-6(7)5-10-11/h1-4H,5H2", "smiles": "O=S1(=O)OCc2c1cccc2"}, {"compound_id": 3228247, "pref_name": "PARINOL", "inchikey": "NBNTWDUNCHRWMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl2NO/c19-16-7-3-13(4-8-16)18(22,15-2-1-11-21-12-15)14-5-9-17(20)10-6-14/h1-12,22H", "smiles": "OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cnccc1"}, {"compound_id": 3258535, "pref_name": "2-THIOPHENEACETONITRILE, 5-CHLORO-.ALPHA.-(HYDROXYIMINO)-", "inchikey": "OYNBTUUDEASXIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2OS/c7-6-2-1-5(11-6)4(3-8)9-10/h1-2,10H/b9-4+", "smiles": "O/N=C(C#N)/c1ccc(Cl)s1"}, {"compound_id": 3436832, "pref_name": "3-(4-(3-CHLORO-4-HYDROXYBENZYL)PHENYL)-N-HYDROXYACRYLAMIDE", "inchikey": "OLOVJGWRHRKWOP-SOFGYWHQSA-N", "inchi": "InChI=1S/C16H14ClNO3/c17-14-10-13(5-7-15(14)19)9-12-3-1-11(2-4-12)6-8-16(20)18-21/h1-8,10,19,21H,9H2,(H,18,20)/b8-6+", "smiles": "ONC(=O)\\C=C\\c1ccc(Cc2ccc(O)c(Cl)c2)cc1"}, {"compound_id": 3209619, "pref_name": "N8,N8,3-TRIMETHYL-2,8-PHENAZINEDIAMINE MONOHYDROCHLORIDE", "inchikey": "PGSADBUBUOPOJS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H", "smiles": "Cl.N=1C2=CC=C(C=C2N=C3C=C(N)C(=CC13)C)N(C)C"}, {"compound_id": 3438476, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 4-BROMOBENZOATE", "inchikey": "FVVDVWBVLRKPMN-UHOFOFEASA-N", "inchi": "InChI=1S/C17H23BrO2/c1-11(2)15-9-4-12(3)10-16(15)20-17(19)13-5-7-14(18)8-6-13/h5-8,11-12,15-16H,4,9-10H2,1-3H3/t12-,15+,16-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccc(Br)cc2"}, {"compound_id": 3250635, "pref_name": "1,1-DIMETHOXYOCTANE", "inchikey": "BZOOCKAFKVYAOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c1-4-5-6-7-8-9-10(11-2)12-3/h10H,4-9H2,1-3H3", "smiles": "CCCCCCCC(OC)OC"}, {"compound_id": 3228771, "pref_name": "AMINES, TALLOW, 6+4 EO (R=H)", "inchikey": "QZUKKOPFCRPHOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43NO10/c22-3-7-26-11-15-28-13-9-24-5-1-21-2-6-25-10-14-29-17-19-31-20-18-30-16-12-27-8-4-23/h21-23H,1-20H2", "smiles": "OCCOCCOCCOCCNCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3449162, "pref_name": "1-ALLYL-2-BUTOXY-3-PROPOXYBENZENE", "inchikey": "KXXVVSAOKRADHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-4-7-13-18-16-14(9-5-2)10-8-11-15(16)17-12-6-3/h5,8,10-11H,2,4,6-7,9,12-13H2,1,3H3", "smiles": "CCCCOc1c(CC=C)cccc1OCCC"}, {"compound_id": 3208814, "pref_name": "(E)-OCT-2-EN-1-OL", "inchikey": "AYQPVPFZWIQERS-VOTSOKGWSA-N", "inchi": "InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3", "smiles": "OCC=CCCCCC"}, {"compound_id": 3428262, "pref_name": "TRANS-ASARONE", "inchikey": "RKFAZBXYICVSKP-AATRIKPKSA-N", "inchi": "InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+", "smiles": "COc1cc(OC)c(\\C=C\\C)cc1OC"}, {"compound_id": 3253908, "pref_name": "3-CHLORO-1,1,1,5,5,5-HEXAMETHYL-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)TRISILOXANE", "inchikey": "YFBVNTASMGOUJT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22ClF13O2Si3/c1-31(2,3)29-33(15,30-32(4,5)6)8-7-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h7-8H2,1-6H3", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(O[Si](C)(C)C)O[Si](C)(C)C"}, {"compound_id": 3241669, "pref_name": "PENTYL BUTYRATE", "inchikey": "CFNJLPHOBMVMNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3", "smiles": "CCCCCOC(=O)CCC"}, {"compound_id": 3457975, "pref_name": "N-(5-(2-(5-(2-METHOXYBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "AVVQJGCQYNVYFB-JLFGYZAPSA-N", "inchi": "InChI=1S/C30H25N5O5S2/c1-18-25(42-29(31-18)32-26(36)19-13-15-22(39-2)16-14-19)27(37)33-34-30-35(21-10-5-4-6-11-21)28(38)24(41-30)17-20-9-7-8-12-23(20)40-3/h4-17H,1-3H3,(H,33,37)(H,31,32,36)/b24-17-,34-30-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/S\\C(=C/c4ccccc4OC)\\C(=O)N3c5ccccc5"}, {"compound_id": 3440924, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-HEXYLIMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "OJDLDUPRDHFIQS-OBGWFSINSA-N", "inchi": "InChI=1S/C15H22ClN5O2/c1-2-3-4-5-8-19-9-10-20(15(19)18-21(22)23)12-13-6-7-14(16)17-11-13/h6-7,11H,2-5,8-10,12H2,1H3/b18-15+", "smiles": "CCCCCCN1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-]"}, {"compound_id": 3242967, "pref_name": "BIS(2-ETHYLHEXYL) CARBONATE", "inchikey": "PXTQQOLKZBLYDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O3/c1-5-9-11-15(7-3)13-19-17(18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)OCC(CC)CCCC"}, {"compound_id": 2128029, "pref_name": "REPARIXIN", "inchikey": "KQDRVXQXKZXMHP-LLVKDONJSA-N", "inchi": "InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/t11-/m1/s1", "smiles": "CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1"}, {"compound_id": 3251252, "pref_name": "SODIUM OLEYL SULFATE-SODIUM CETYL SULFATE MIXTURE", "inchikey": "QQBMCNRNUZBNNF-BZKIHGKGSA-L", "inchi": "InChI=1S/C18H36O4S.C16H34O4S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);2-16H2,1H3,(H,17,18,19);;/q;;2*+1/p-2/b10-9-;;;", "smiles": "CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCC/C=CCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]"}, {"compound_id": 3254727, "pref_name": "N-(1-OXOOCTYL)-DL-METHIONINE", "inchikey": "QZNATRWVQKQCCC-NSHDSACASA-N", "inchi": "InChI=1/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)", "smiles": "O=C(NC(C(=O)O)CCSC)CCCCCCC"}, {"compound_id": 3201337, "pref_name": "METRALINDOLE", "inchikey": "GVXBHSBKKJRBMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3", "smiles": "COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1"}, {"compound_id": 3440728, "pref_name": "METHYL 2-(2-((3-(2-HYDROXY-5-METHYLPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "FWWHPNKTQIFBEK-XMHGGMMESA-N", "inchi": "InChI=1S/C23H24N2O5/c1-15-9-10-21(26)18(11-15)20-12-22(25(2)24-20)30-13-16-7-5-6-8-17(16)19(14-28-3)23(27)29-4/h5-12,14,26H,13H2,1-4H3/b19-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3cc(C)ccc3O"}, {"compound_id": 3450231, "pref_name": "5-METHYL-2-(2,3,4,5-TETRAFLUOROPHENYL)BENZO[D]OXAZOLE", "inchikey": "ZRTACVDMJGVXJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7F4NO/c1-6-2-3-10-9(4-6)19-14(20-10)7-5-8(15)12(17)13(18)11(7)16/h2-5H,1H3", "smiles": "Cc1ccc2oc(nc2c1)c3cc(F)c(F)c(F)c3F"}, {"compound_id": 3449250, "pref_name": 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(9Z)-, DECYL ESTER", "inchikey": "SASYSVUEVMOWPL-NXVVXOECSA-N", "inchi": "InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15-", "smiles": "CCCCCCCCCCOC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3432533, "pref_name": "NOVALURON", "inchikey": "NJPPVKZQTLUDBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)", "smiles": "FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl"}, {"compound_id": 3213923, "pref_name": "(4-HYDROXY-3,5-DIMETHOXYPHENYL)-(6-METHOXY-1H-INDOL-3-YL)METHANONE", "inchikey": "ZPZUSIUTOXRAIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO5/c1-22-11-4-5-12-13(9-19-14(12)8-11)17(20)10-6-15(23-2)18(21)16(7-10)24-3/h4-9,19,21H,1-3H3", "smiles": "COc1ccc2c(c[nH]c2c1)C(=O)c1cc(c(c(c1)OC)O)OC"}, {"compound_id": 3244763, "pref_name": 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"O([Si](O[Si](C=1C=CC=CC1)(C=2C=CC=CC2)C)(C=3C=CC=CC3)C)[Si](O[Si](C=4C=CC=CC4)(C=5C=CC=CC5)C)(C=6C=CC=CC6)C"}, {"compound_id": 3236283, "pref_name": "ETHYL 4-((4-CHLOROPHENYL)AMINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "MOVXNHXUSMSOGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19ClN2O2/c1-2-19-14(18)17-9-7-13(8-10-17)16-12-5-3-11(15)4-6-12/h3-6,13,16H,2,7-10H2,1H3", "smiles": "CCOC(=O)N1CCC(CC1)Nc1ccc(Cl)cc1"}, {"compound_id": 3199270, "pref_name": "C.I. PIGMENT YELLOW 212", "inchikey": "HAISNUCKWZSOLF-UHFFFAOYSA-L", "inchi": "InChI=1S/C17H14N4O6S.Sr/c1-10-15(19-18-14-8-3-2-7-13(14)17(23)24)16(22)21(20-10)11-5-4-6-12(9-11)28(25,26)27;/h2-9,15H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2", "smiles": "[Sr++].CC1=NN(C(=O)C1N=NC1=CC=CC=C1C([O-])=O)C1=CC(=CC=C1)S([O-])(=O)=O"}, {"compound_id": 3440084, "pref_name": "[6-METHYL-4-(3-PHENOXYPHENYL)-2-THIOXO-1,2,3,4-TETRAHYDRO-PYRIMIDIN-5-YL](PHENYL)METHANONE", "inchikey": "ONDNHUDKGCKZPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2O2S/c1-16-21(23(27)17-9-4-2-5-10-17)22(26-24(29)25-16)18-11-8-14-20(15-18)28-19-12-6-3-7-13-19/h2-15,22H,1H3,(H2,25,26,29)", "smiles": "CC1=C(C(NC(=S)N1)c2cccc(Oc3ccccc3)c2)C(=O)c4ccccc4"}, {"compound_id": 3262361, "pref_name": "ESCULENTOSIDE B", "inchikey": "SFZVDNKTWPZIJG-ACNZYQHGSA-N", "inchi": "InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1", "smiles": "C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC"}, {"compound_id": 3205121, "pref_name": "DISODIUM 7-[[2,4-DIHYDROXY-5-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "LBJBLMVXDSVDBJ-UHFFFAOYSA-L", "inchi": "InChI=1/C28H20N6O9S2.2Na/c35-26-13-22(45(41,42)43)12-16-11-20(7-10-23(16)26)32-34-25-14-24(27(36)15-28(25)37)33-31-18-3-1-17(2-4-18)29-30-19-5-8-21(9-6-19)44(38,39)40;;/h1-15,35-37H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC=3C=C(N=NC=4C=CC5=C(O)C=C(C=C5C4)S(=O)(=O)[O-])C(O)=CC3O)C=C2)C=C1"}, {"compound_id": 3441221, "pref_name": "3-(TERT-BUTYLCARBAMOYL)-1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "MENMAUFKTXRQFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2F3N3O3/c1-7-11(15(27)28)12(14(26)23-16(2,3)4)24-25(7)13-9(18)5-8(6-10(13)19)17(20,21)22/h5-6H,1-4H3,(H,23,26)(H,27,28)", "smiles": "Cc1c(C(=O)O)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C(=O)NC(C)(C)C"}, {"compound_id": 3193800, "pref_name": "2-AMINO-6-CHLOROBENZONITRILE", "inchikey": "MEJVTQKBWPYBFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2", "smiles": "Nc1c(C#N)c(Cl)ccc1"}, {"compound_id": 3223961, "pref_name": "JNJ-10198409", "inchikey": "ZDNURMVOKAERHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16FN3O2/c1-23-15-7-10-6-14-17(13(10)9-16(15)24-2)21-22-18(14)20-12-5-3-4-11(19)8-12/h3-5,7-9H,6H2,1-2H3,(H2,20,21,22)", "smiles": "COc1cc2Cc3c(c2cc1OC)[nH][nH]c3=Nc1cccc(c1)F"}, {"compound_id": 3444908, "pref_name": "5-((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-3-(2-(4-(2-FLUOROPHENYL)PIPERAZIN-1-YL)-2-OXOETHYL)-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "GNOGXFZMCKRMND-HAHDFKILSA-N", "inchi": "InChI=1S/C26H21ClFN3O3S2/c27-18-7-5-17(6-8-18)22-10-9-19(34-22)15-23-25(33)31(26(35)36-23)16-24(32)30-13-11-29(12-14-30)21-4-2-1-3-20(21)28/h1-10,15H,11-14,16H2/b23-15-", "smiles": "Fc1ccccc1N2CCN(CC2)C(=O)CN3C(=S)S\\C(=C/c4oc(cc4)c5ccc(Cl)cc5)\\C3=O"}, {"compound_id": 3213586, "pref_name": "4'-FLUORO-2-MERCAPTO-5-(TRIFLUOROMETHYL)BENZOPHENONE", "inchikey": "BGLUEAAVFASDSK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H8F4OS/c15-10-4-1-8(2-5-10)13(19)11-7-9(14(16,17)18)3-6-12(11)20/h1-7,20H", "smiles": "O=C(C1=CC=C(F)C=C1)C2=CC(=CC=C2S)C(F)(F)F"}, {"compound_id": 3256870, "pref_name": "2-[3-[5,6-DICHLORO-1-ETHYL-1,3-DIHYDRO-3-(3-SULPHONATOPROPYL)-2H-BENZIMIDAZOL-2-YLIDENE]PROP-1-ENYL]-3-ETHYLBENZOXAZOLIUM", "inchikey": "IMDXVKVCQNKAQT-UHFFFAOYSA-N", "inchi": "InChI=1/C24H25Cl2N3O4S/c1-3-27-20-15-17(25)18(26)16-21(20)29(13-8-14-34(30,31)32)23(27)11-7-12-24-28(4-2)19-9-5-6-10-22(19)33-24/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3", "smiles": "O=S(=O)([O-])CCCN1C2=CC(Cl)=C(Cl)C=C2N(C1=CC=CC=3OC=4C=CC=CC4[N+]3CC)CC"}, {"compound_id": 3441512, "pref_name": "2,5-DI(O-ANISIDINE)-P-BENZOQUINONE", "inchikey": "JDSAQLXRLDGUPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O4/c1-25-19-9-5-3-7-13(19)21-15-11-18(24)16(12-17(15)23)22-14-8-4-6-10-20(14)26-2/h3-12,21-22H,1-2H3", "smiles": "COc1ccccc1NC2=CC(=O)C(=CC2=O)Nc3ccccc3OC"}, {"compound_id": 3436929, "pref_name": "N-(6-CHLOROBENZOTHIAZOL-2-YL)-2-(1H-IMIDAZOL-1-YL)ACETAMIDE", "inchikey": "XDUKHXKZCJRYAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClN4OS/c13-8-1-2-9-10(5-8)19-12(15-9)16-11(18)6-17-4-3-14-7-17/h1-5,7H,6H2,(H,15,16,18)", "smiles": "Clc1ccc2nc(NC(=O)Cn3ccnc3)sc2c1"}, {"compound_id": 3236741, "pref_name": "14,15-DIHYDROXY-5,8,11-EICOSATRIENOIC ACID", "inchikey": "SYAWGTIVOGUZMM-JFGLUDJCSA-N", "inchi": "InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4+,9-7+,13-10+", "smiles": "CCCCCC(O)C(O)CC=CCC=CCC=CCCCC(O)=O"}, {"compound_id": 3244481, "pref_name": "3-CHLORO-1H-INDAZOLE", "inchikey": "QPHAGNNWDZSKJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)", "smiles": "Clc1c2ccccc2n[nH]1"}, {"compound_id": 3209072, "pref_name": "1-BENZYL-4-(CYCLOHEXYLAMINO)PIPERIDINE-4-CARBONITRILE", "inchikey": "MNEJRCLOVDRIAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H27N3/c20-16-19(21-18-9-5-2-6-10-18)11-13-22(14-12-19)15-17-7-3-1-4-8-17/h1,3-4,7-8,18,21H,2,5-6,9-15H2", "smiles": "N#CC1(NC2CCCCC2)CCN(CC=3C=CC=CC3)CC1"}, {"compound_id": 3245804, "pref_name": "N-(5-CHLORO-2,4-DIMETHOXYPHENYL)-4-[[5-[(DIETHYLAMINO)SULPHONYL]-2-METHOXYPHENYL]AZO]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "LMULDSDQRQVZMW-UHFFFAOYSA-N", "inchi": "InChI=1/C30H31ClN4O7S/c1-6-35(7-2)43(38,39)19-12-13-25(40-3)24(15-19)33-34-28-20-11-9-8-10-18(20)14-21(29(28)36)30(37)32-23-16-22(31)26(41-4)17-27(23)42-5/h8-17,36H,6-7H2,1-5H3,(H,32,37)", "smiles": "O=C(NC1=CC(Cl)=C(OC)C=C1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4OC)S(=O)(=O)N(CC)CC)=C2O"}, {"compound_id": 3240765, "pref_name": "2-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "YQJWBMJVIIHDFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O5/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19/h2-7,16-19H,1H2", "smiles": "C=C(c1ccc(cc1)O)C(=O)c1c(cc(cc1O)O)O"}, {"compound_id": 3433207, "pref_name": "O,O-DIMETHYL ALPHA-(2-NITROPHENOXYACETOXY)BENZYLPHOSPHONATE", "inchikey": "SAJOEADCYLYPHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18NO8P/c1-23-27(22,24-2)17(13-8-4-3-5-9-13)26-16(19)12-25-15-11-7-6-10-14(15)18(20)21/h3-11,17H,12H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccccc1[N+](=O)[O-])c2ccccc2"}, {"compound_id": 3251844, "pref_name": "ETHANONE, 1-(2-METHOXYPHENYL)-", "inchikey": "DWPLEOPKBWNPQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-6H,1-2H3", "smiles": "COc1c(cccc1)C(=O)C"}, {"compound_id": 3249838, "pref_name": "2,2'-THIOBIS(BENZAMIDE)", "inchikey": "VOPSSNOIPOBPFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O2S/c15-13(17)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(16)18/h1-8H,(H2,15,17)(H2,16,18)", "smiles": "NC(=O)c1c(Sc2c(cccc2)C(=O)N)cccc1"}, {"compound_id": 3217295, "pref_name": "[1,1-BIPHENYL]-2,2-DIOL, 3,3-DICHLORO-5,5-DINITRO-", "inchikey": "JMDGYNMVECCCBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2N2O6/c13-9-3-5(15(19)20)1-7(11(9)17)8-2-6(16(21)22)4-10(14)12(8)18/h1-4,17-18H", "smiles": "Oc1c(Cl)cc(cc1c2cc(cc(Cl)c2O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3193630, "pref_name": "N,N-BIS(2,2-DIETHOXYETHYL)METHYLAMINE", "inchikey": "DPLOXPRJCFWURN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29NO4/c1-6-15-12(16-7-2)10-14(5)11-13(17-8-3)18-9-4/h12-13H,6-11H2,1-5H3", "smiles": "CCOC(CN(C)CC(OCC)OCC)OCC"}, {"compound_id": 3450331, "pref_name": "N-(BIPHENYL-2-YL)-1,3-DIMETHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "QSEFOHBKAUYZRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O/c1-13-16(12-21(2)20-13)18(22)19-17-11-7-6-10-15(17)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,19,22)", "smiles": "Cc1nn(C)cc1C(=O)Nc2ccccc2c3ccccc3"}, {"compound_id": 3227766, "pref_name": "FENDILINE", "inchikey": "NMKSAYKQLCHXDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3", "smiles": "CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3202045, "pref_name": "2-BENZOYLPROPYLDIMETHYLAMMONIUM CHLORIDE", "inchikey": "GYSQNNVBFRLOQW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO.ClH/c1-10(9-13(2)3)12(14)11-7-5-4-6-8-11;/h4-8,10H,9H2,1-3H3;1H", "smiles": "[Cl-].O=C(C=1C=CC=CC1)C(C)C[NH+](C)C"}, {"compound_id": 3241211, "pref_name": "N,N'-DIMETHYL-N-HYDROXYETHYL-3-NITRO-P-PHENYLENEDIAMINE", "inchikey": "WFQYZMBZJONURU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O3/c1-11-9-4-3-8(12(2)5-6-14)7-10(9)13(15)16/h3-4,7,11,14H,5-6H2,1-2H3", "smiles": "CNc1ccc(cc1[N+]([O-])=O)N(C)CCO"}, {"compound_id": 3440607, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-6-(4-CHLOROPHENYL)-2-(4-CHLOROPHENYL)-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "LEVWDHIOWCRUII-UHFFFAOYSA-N", "inchi": "InChI=1S/C59H44Cl4F2N6O2S2/c1-72-50-29-3-34(32-48(50)58-68(44-21-9-38(60)10-22-44)56-54(74-58)52(36-5-17-42(64)18-6-36)70(66-56)46-25-13-40(62)14-26-46)31-35-4-30-51(73-2)49(33-35)59-69(45-23-11-39(61)12-24-45)57-55(75-59)53(37-7-19-43(65)20-8-37)71(67-57)47-27-15-41(63)16-28-47/h3-30,32-33,52-55,58-59H,31H2,1-2H3", "smiles": "COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(N=C4N3c5ccc(Cl)cc5)c6ccc(Cl)cc6)c7ccc(F)cc7)cc1C8SC9C(N(N=C9N8c%10ccc(Cl)cc%10)c%11ccc(Cl)cc%11)c%12ccc(F)cc%12"}, {"compound_id": 3239470, "pref_name": "[[1,1-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[2-NAPHTHOLATO]](2-)-N,N,O,O]NICKEL", "inchikey": "KVDCEOOVOSUMOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20N2O2/c31-27-15-13-19-7-1-3-9-21(19)23(27)17-29-25-11-5-6-12-26(25)30-18-24-22-10-4-2-8-20(22)14-16-28(24)32/h1-18,31-32H", "smiles": "[Ni++].[O-]c1ccc2ccccc2c1C=Nc3ccccc3N=Cc4c([O-])ccc5ccccc45"}, {"compound_id": 3456943, "pref_name": "N-METHOXY-N-METHYL-4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "FVCJCZSTWVSIQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O4S/c1-9-16-13(14(22-9)15(18)17(2)21-5)10-6-7-11(19-3)12(8-10)20-4/h6-8H,1-5H3", "smiles": "CON(C)C(=O)c1sc(C)nc1c2ccc(OC)c(OC)c2"}, {"compound_id": 3437107, "pref_name": "2-(N-(7-HYDROXYNAPHTHALEN-1-YL)-2-OXOPROPANAMIDO)BENZOIC ACID", "inchikey": "YCJUZJJYVQJMPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO5/c1-12(22)19(24)21(17-7-3-2-6-15(17)20(25)26)18-8-4-5-13-9-10-14(23)11-16(13)18/h2-11,23H,1H3,(H,25,26)", "smiles": "CC(=O)C(=O)N(c1ccccc1C(=O)O)c2cccc3ccc(O)cc23"}, {"compound_id": 3259351, "pref_name": "5-[[2-[(2-AMINO-8-HYDROXY-6-SULPHO-1-NAPHTHYL)AZO]-4-SULPHOPHENYL]SULPHONYLSALICYLIC ACID", "inchikey": "SIPQZCRLUZOHPV-FEDMVPFRSA-N", "inchi": "InChI=1S/C23H17N3O12S3/c24-16-4-1-11-7-14(41(36,37)38)10-19(28)21(11)22(16)26-25-17-9-13(40(33,34)35)3-6-20(17)39(31,32)12-2-5-18(27)15(8-12)23(29)30/h1-10,21,24-25,27H,(H,29,30)(H,33,34,35)(H,36,37,38)/b24-16?,26-22-", "smiles": "OC(=O)c1cc(ccc1O)[S](=O)(=O)c2ccc(cc2NNC3=C4C(=O)C=C(C=C4C=CC3=N)[S](O)(=O)=O)[S](O)(=O)=O"}, {"compound_id": 2321387, "pref_name": "FLUBROBENGUANE F18", "inchikey": "ZYULQCDNUYJBRI-HSGWXFLFSA-N", "inchi": "InChI=1S/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)/i13-1", "smiles": "N=C(N)NCc1ccc(OCCC[18F])c(Br)c1"}, {"compound_id": 2127338, "pref_name": "METHADONE", "inchikey": "USSIQXCVUWKGNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3", "smiles": "CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1"}, {"compound_id": 3437103, "pref_name": "3-AMINO-2-(4-((S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)PHENOXY)-3-OXOPROPANOIC ACID", "inchikey": "MKMJHDXFAKQELV-HSTJUUNISA-N", "inchi": "InChI=1S/C29H37N3O11/c1-29(2,3)43-28(39)32-19(16-17-10-12-18(13-11-17)42-23(24(30)34)26(36)37)25(35)31-14-5-6-15-41-21-9-7-8-20(33)22(21)27(38)40-4/h7-13,19,23,33H,5-6,14-16H2,1-4H3,(H2,30,34)(H,31,35)(H,32,39)(H,36,37)/t19-,23?/m0/s1", "smiles": "COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C(=O)N)C(=O)O)cc2)NC(=O)OC(C)(C)C"}, {"compound_id": 3250721, "pref_name": "NONANEDIOIC ACID, DIDODECYL ESTER", "inchikey": "JTJNOHFRNUDPDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H64O4/c1-3-5-7-9-11-13-15-17-22-26-30-36-32(34)28-24-20-19-21-25-29-33(35)37-31-27-23-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCC"}, {"compound_id": 3226436, "pref_name": "4-[(TETRAHYDRO-3-THIENYL)OXY]BUT-2-YN-1-OL S,S-DIOXIDE", "inchikey": "IYVRQNNFGZTQFF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O4S/c9-4-1-2-5-12-8-3-6-13(10,11)7-8/h8-9H,3-7H2", "smiles": "O=S1(=O)CCC(OCC#CCO)C1"}, {"compound_id": 3450892, "pref_name": "2-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYLIMINO]-5,7-DIMETHOXY-2H-1,2,4-THIADIAZOLO[2,3-A]PYRIMIDINE", "inchikey": "QLBAGKMYWAKFAP-PYCFMQQDSA-N", "inchi": "InChI=1S/C18H13Cl2N5O4S/c1-8-14(15(24-29-8)10-5-4-9(19)6-11(10)20)16(26)22-18-23-17-21-12(27-2)7-13(28-3)25(17)30-18/h4-7H,1-3H3/b22-18-", "smiles": "COC1=NC2=N\\C(=N\\C(=O)c3c(C)onc3c4ccc(Cl)cc4Cl)\\SN2C(=C1)OC"}, {"compound_id": 3218600, "pref_name": "1-PHENYL-1,2-PROPANEDIONE", "inchikey": "BVQVLAIMHVDZEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3", "smiles": "CC(=O)C(=O)c1ccccc1"}, {"compound_id": 3213195, "pref_name": "2-ETHYLPYRIDINE 1-OXIDE", "inchikey": "UOLHRLVWZSCASU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3", "smiles": "CCc1[n+]([O-])cccc1"}, {"compound_id": 3446813, "pref_name": "2-METHYL-PROPANE-1,3-DIOCTANOATE", "inchikey": "SVHGSGCJZVHBCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O4/c1-4-6-8-10-12-14-19(21)23-16-18(3)17-24-20(22)15-13-11-9-7-5-2/h18H,4-17H2,1-3H3", "smiles": "CCCCCCCC(=O)OCC(C)COC(=O)CCCCCCC"}, {"compound_id": 3429004, "pref_name": "DOCETAXEL ANALOGUE ", "inchikey": "FSIUZEMUARGODB-OAGWZNDDSA-N", "inchi": "InChI=1S/C45H55NO14/c1-10-25-16-18-26(19-17-25)32(46-40(54)60-41(4,5)6)34(50)39(53)57-28-21-45(55)37(58-38(52)27-14-12-11-13-15-27)35-43(9,36(51)33(49)31(23(28)2)42(45,7)8)29(48)20-30-44(35,22-56-30)59-24(3)47/h10-19,28-30,32-35,37,48-50,55H,1,20-22H2,2-9H3,(H,46,54)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(C=C)cc6)C(=C([C@@H](O)C3=O)C5(C)C)C"}, {"compound_id": 3238022, "pref_name": "BENZALDEHYDE, 2-HYDROXY-5-METHYL-", "inchikey": "ILEIUTCVWLYZOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-6-2-3-8(10)7(4-6)5-9/h2-5,10H,1H3", "smiles": "Cc1ccc(O)c(C=O)c1"}, {"compound_id": 3455264, "pref_name": "3-(BENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "NXPOMVDJHZUQQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F3N2O/c1-13-10-17(15-8-5-9-16(11-15)19(20,21)22)18(24-23-13)25-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3", "smiles": "Cc1cc(c(OCc2ccccc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3252727, "pref_name": "1-(4-AMINO-3,5-DIBROMOPHENYL)-2-(TERT-BUTYLAMINO)ETHAN-1-OL", "inchikey": "PLFUBWPEUSILSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18Br2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3", "smiles": "Brc1cc(cc(Br)c1N)C(O)CNC(C)(C)C"}, {"compound_id": 3232824, "pref_name": "PHOSPHOROUS ACID, CYCLIC ETHYLENE METHYL ESTER", "inchikey": "FBOPSFFWGHLLTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7O3P/c1-4-7-5-2-3-6-7/h2-3H2,1H3", "smiles": "COP1OCCO1"}, {"compound_id": 3240489, "pref_name": "[2-[4-(DIHEXYLAMINO)-2-METHYLBENZYLIDENE]BENZO[B]THIEN-3(2H)-YLIDENE]MALONONITRILE S,S-DIOXIDE", "inchikey": "PKTFYZSGZNKQIM-OFWBYEQRSA-M", "inchi": "InChI=1S/C31H39N3O2S/c1-4-6-8-12-18-34(19-13-9-7-5-2)27-17-16-25(24(3)20-27)21-30-31(26(22-32)23-33)28-14-10-11-15-29(28)37(30,35)36/h10-11,14-17,20-21,35-36H,4-9,12-13,18-19H2,1-3H3/p-1/b30-21-", "smiles": "CCCCCCN(CCCCCC)c1ccc(C=C/2C(=C(C#N)C#N)c3ccccc3[S]2([O-])[O-])c(C)c1"}, {"compound_id": 3427908, "pref_name": "8-FLUORO-1-(4-METHANESULFONYL-PHENYL)-7-METHOXY-3-TRIFLUOROMETHYL-1,5-DIHYDRO-ISOTHIOCHROMENO[4,3-C]PYRAZOLE ", "inchikey": "NHGLUMVRJDITTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F4N2O3S2/c1-28-15-7-10-9-29-17-16(13(10)8-14(15)20)25(24-18(17)19(21,22)23)11-3-5-12(6-4-11)30(2,26)27/h3-8H,9H2,1-2H3", "smiles": "COc1cc2CSc3c(c2cc1F)n(nc3C(F)(F)F)c4ccc(cc4)S(=O)(=O)C"}, {"compound_id": 3240361, "pref_name": "ISONICOTINALDEHYDE (4-PYRIDYLMETHYLENE)HYDRAZONE", "inchikey": "XLLIUDMGQNPRJS-RMASCIKSSA-N", "inchi": "InChI=1/C12H10N4/c1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12/h1-10H", "smiles": "N(N=CC=1C=CN=CC1)=CC=2C=CN=CC2"}, {"compound_id": 3233041, "pref_name": "S-FORMYLGLUTATHIONE", "inchikey": "FHXAGOICBFGEBF-BQBZGAKWSA-N", "inchi": "InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(O)=O)C(O)=O"}, {"compound_id": 3231743, "pref_name": "17-EPIESTRIOL", "inchikey": "PROQIPRRNZUXQM-PNVOZDDCSA-N", "inchi": "InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@H]2O"}, {"compound_id": 3202397, "pref_name": "PERIPLANONE B", "inchikey": "KVFSFBCTIZBPRK-PLNGDYQASA-N", "inchi": "InChI=1S/C15H20O3/c1-9(2)11-5-4-10(3)6-12-14(18-12)15(8-17-15)13(16)7-11/h4-5,9,11-12,14H,3,6-8H2,1-2H3/b5-4-", "smiles": "CC(C)C1CC(=O)C2(CO2)C3OC3CC(=C)/C=C1"}, {"compound_id": 3217845, "pref_name": "3-(2,3-DIBROMOPHENYL)PROPIONIC ACID", "inchikey": "YJZYPZACUFTIIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Br2O2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-3H,4-5H2,(H,12,13)", "smiles": "OC(=O)CCc1c(Br)c(Br)ccc1"}, {"compound_id": 2124793, "pref_name": "NOREPINEPHRINE BITARTRATE", "inchikey": "LNBCGLZYLJMGKP-JZGIKJSDSA-N", "inchi": "InChI=1S/C8H11NO3.C4H6O6.H2O/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10;/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t8-;;/m0../s1", "smiles": "NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3236993, "pref_name": "METHYL TRITHION", "inchikey": "OUCCVXVYGFBXSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12ClO2PS3/c1-11-13(14,12-2)16-7-15-9-5-3-8(10)4-6-9/h3-6H,7H2,1-2H3", "smiles": "COP(=S)(OC)SCSC1=CC=C(Cl)C=C1"}, {"compound_id": 3252514, "pref_name": "5-PROPYL-TRIDECANE", "inchikey": "SCMYWAVVKSTDNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34/c1-4-7-9-10-11-12-15-16(13-6-3)14-8-5-2/h16H,4-15H2,1-3H3", "smiles": "CCCCCCCCC(CCC)CCCC"}, {"compound_id": 3213109, "pref_name": "N-ALLYLACETAMIDE", "inchikey": "DVQCXAUFUOFSDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO/c1-3-4-6-5(2)7/h3H,1,4H2,2H3,(H,6,7)", "smiles": "CC(=O)NCC=C"}, {"compound_id": 2322103, "pref_name": "PYROVALERONE HYDROCHLORIDE", "inchikey": "MWRACNBZNVAJHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO.ClH/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14;/h7-10,15H,3-6,11-12H2,1-2H3;1H", "smiles": "CCCC(C(=O)c1ccc(C)cc1)N1CCCC1.Cl"}, {"compound_id": 3239512, "pref_name": "5-AMINO-2-(5-HYDROXY-1-METHYLPYRROLIDIN-2-YL)PENTA-2,4-DIENAL  (NICOTINE MET 9-196)", "inchikey": "ICTQGOUEOXHYCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O2/c1-12-9(4-5-10(12)14)8(7-13)3-2-6-11/h2-3,6-7,9-10,14H,4-5,11H2,1H3", "smiles": "N1(C)C(CCC1O)C(C=O)=CC=CN"}, {"compound_id": 3195937, "pref_name": "HEPTABARBITAL", "inchikey": "PAZQYDJGLKSCSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)", "smiles": "CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1"}, {"compound_id": 2125864, "pref_name": "ATEVIRDINE MESYLATE", "inchikey": "UCPOMLWZWRTIAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3", "smiles": "CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1"}, {"compound_id": 3450156, "pref_name": "7-OXO-8,12-DRIMEN-11-AL", "inchikey": "UFSREDIJTQBLNL-CORIIIEPSA-N", "inchi": "InChI=1S/C15H22O2/c1-10-11(9-16)15(4)7-5-6-14(2,3)13(15)8-12(10)17/h9,11,13H,1,5-8H2,2-4H3/t11-,13-,15+/m0/s1", "smiles": "CC1(C)CCC[C@@]2(C)[C@H]1CC(=O)C(=C)[C@@H]2C=O"}, {"compound_id": 3459108, "pref_name": "7,8,9,10,19,20,21,22-OCTAHYDRODINAPHTHO[2,3-B:2',3'-J][1,4,9,12]TETRATHIACYCLOHEXADECINE-5,12,17,24-TETRAONE", "inchikey": "FMAPXZGGZANUTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24O4S4/c29-21-17-9-1-2-10-18(17)22(30)26-25(21)33-13-5-6-15-35-27-23(31)19-11-3-4-12-20(19)24(32)28(27)36-16-8-7-14-34-26/h1-4,9-12H,5-8,13-16H2", "smiles": "O=C1C2=C(SCCCCSC3=C(SCCCCS2)C(=O)c4ccccc4C3=O)C(=O)c5ccccc15"}, {"compound_id": 3227290, "pref_name": "DITHIOPYR", "inchikey": "YUBJPYNSGLJZPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3", "smiles": "CSC(=O)c1c(nc(c(C(=O)SC)c1CC(C)C)C(F)(F)F)C(F)F"}, {"compound_id": 3226789, "pref_name": "N,N''-METHYLENEBIS(UREA)", "inchikey": "KQVLODRFGIKJHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)", "smiles": "O=C(N)NCNC(=O)N"}, {"compound_id": 3432208, "pref_name": "TRIAZOPHOS", "inchikey": "AMFGTOFWMRQMEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3", "smiles": "CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2"}, {"compound_id": 3193647, "pref_name": "TRANS-P-(4-PENTYLCYCLOHEXYL)PHENETOLE", "inchikey": "GJHKWLSRHNWTAN-UHFFFAOYSA-N", "inchi": "InChI=1/C19H30O/c1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20-4-2/h12-17H,3-11H2,1-2H3", "smiles": "O(C1=CC=C(C=C1)C2CCC(CCCCC)CC2)CC"}, {"compound_id": 3451108, "pref_name": "(E)-2-(3,5-DIMETHOXYSTYRYL)-4H-CHROMEN-4-ONE", "inchikey": "BMDYRDQXCGCDNQ-BQYQJAHWSA-N", "inchi": "InChI=1S/C19H16O4/c1-21-15-9-13(10-16(11-15)22-2)7-8-14-12-18(20)17-5-3-4-6-19(17)23-14/h3-12H,1-2H3/b8-7+", "smiles": "COc1cc(OC)cc(\\C=C\\C2=CC(=O)c3ccccc3O2)c1"}, {"compound_id": 3259030, "pref_name": "[D-LEU1,D-ASP\u00b3]MC\u2010HPHR", "inchikey": "BXORURFXTQUPSQ-IEPLTTJDSA-N", "inchi": 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{"compound_id": 3448442, "pref_name": "2-CHLORO-5-((2-(1-NITRO-2-(PHENYLTHIO)ETHYLIDENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "YUOFVDXBLSILQY-BMRADRMJSA-N", "inchi": "InChI=1S/C17H17ClN4O2S/c18-16-7-6-13(10-20-16)11-21-9-8-19-17(21)15(22(23)24)12-25-14-4-2-1-3-5-14/h1-7,10,19H,8-9,11-12H2/b17-15+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\CSc3ccccc3"}, {"compound_id": 3213219, "pref_name": "SODIUM 6-HYDROXY-5-PHENYLAZO-2-NAPHTHALENESULPHONATE", "inchikey": "YOCIQNIEQYCORH-UHFFFAOYSA-M", "inchi": "InChI=1/C16H12N2O4S.Na/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12;/h1-10,19H,(H,20,21,22);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC(O)=C2N=NC=3C=CC=CC3)=C1"}, {"compound_id": 3235540, "pref_name": "2-CHLOROBIPHENYL", "inchikey": "LAXBNTIAOJWAOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H", "smiles": "Clc1ccccc1-c1ccccc1"}, {"compound_id": 3431380, "pref_name": "2-(3,3-DIETHYLUREIDO)BENZOIC ACID ", "inchikey": "PYYMHUIREWOXKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O3/c1-3-14(4-2)12(17)13-10-8-6-5-7-9(10)11(15)16/h5-8H,3-4H2,1-2H3,(H,13,17)(H,15,16)", "smiles": "CCN(CC)C(=O)Nc1ccccc1C(=O)O"}, {"compound_id": 3240004, "pref_name": "PSORALIDIN", "inchikey": "YABIJLLNNFURIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3", "smiles": "CC(=CCC1=C(C=C2C(=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O)C"}, {"compound_id": 3245314, "pref_name": "(2E,6Z)-OCTA-2,6-DIENOL", "inchikey": "ONYJRUXYOCZIAW-BRXUXDTNSA-N", "inchi": "InChI=1/C8H14O/c1-2-3-4-5-6-7-8-9/h2-3,6-7,9H,4-5,8H2,1H3", "smiles": "OCC=CCCC=CC"}, {"compound_id": 3220911, "pref_name": "[1,1'-BIPHENYL]-4,4'-DIAMINE, N,N'-BIS(3-METHYLPHENYL)-N,N'-DIPHENYL-", "inchikey": "OGGKVJMNFFSDEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H32N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-28H,1-2H3", "smiles": "CC1=CC(=CC=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC(C)=C1"}, {"compound_id": 3229797, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-[(6-HYDROXYHEXYL)OXY]-", "inchikey": "RQLMZSLFKGNXTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO5/c21-18-15(26-10-6-2-1-5-9-22)11-14(23)16-17(18)20(25)13-8-4-3-7-12(13)19(16)24/h3-4,7-8,11,22-23H,1-2,5-6,9-10,21H2", "smiles": "Nc1c(OCCCCCCO)cc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3220059, "pref_name": "9,10-ANTHRACENEDIONE, 1-(METHYLAMINO)-4-(PHENYLAMINO)-", "inchikey": "TVBNRFCUTVWHQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O2/c1-22-16-11-12-17(23-13-7-3-2-4-8-13)19-18(16)20(24)14-9-5-6-10-15(14)21(19)25/h2-12,22-23H,1H3", "smiles": "CNc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2ccccc2)cc1"}, {"compound_id": 3219589, "pref_name": "1-CHLOROPROPANE", "inchikey": "SNMVRZFUUCLYTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3", "smiles": "CCCCl"}, {"compound_id": 3459682, "pref_name": "(E)-3-(5-(3-NITROBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "XIYPZMFVMUIHIP-VXLYETTFSA-N", "inchi": "InChI=1S/C18H10N4O5/c23-17-14(9-12-5-1-2-7-15(12)26-17)16-20-21-18(27-16)19-10-11-4-3-6-13(8-11)22(24)25/h1-10H/b19-10+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O)c1"}, {"compound_id": 2125346, "pref_name": "TACROLIMUS", "inchikey": "NWJQLQGQZSIBAF-MLAUYUEBSA-N", "inchi": "InChI=1S/C44H69NO12.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19+,27-21+;/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1", "smiles": "C=CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.O"}, {"compound_id": 3246422, "pref_name": "N-GLYCYLALANINE", "inchikey": "VPZXBVLAVMBEQI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)", "smiles": "CC(NC(=O)CN)C(=O)O"}, {"compound_id": 3460605, "pref_name": "4-(4-(3-(2,4-DICHLOROPHENYL)THIOUREIDO)PHENYLTHIO)-N-METHYLPICOLINAMIDE", "inchikey": "ASGQHRSLRSHRBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16Cl2N4OS2/c1-23-19(27)18-11-15(8-9-24-18)29-14-5-3-13(4-6-14)25-20(28)26-17-7-2-12(21)10-16(17)22/h2-11H,1H3,(H,23,27)(H2,25,26,28)", "smiles": "CNC(=O)c1cc(Sc2ccc(NC(=S)Nc3ccc(Cl)cc3Cl)cc2)ccn1"}, {"compound_id": 3453111, "pref_name": "N'-[(1Z)-BIPHENYL-4-YLMETHYLENE]-2-BROMO-5-METHOXYBENZOHYDRAZIDE", "inchikey": "JOSMSYCHUSYKFM-UCQKPKSFSA-N", "inchi": "InChI=1S/C21H17BrN2O2/c1-26-18-11-12-20(22)19(13-18)21(25)24-23-14-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-14H,1H3,(H,24,25)/b23-14-", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C/c2ccc(cc2)c3ccccc3"}, {"compound_id": 3204012, "pref_name": "3-NITRO-2,6-XYLENOL", "inchikey": "TZASZCQVZPLXHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-5-3-4-7(9(11)12)6(2)8(5)10/h3-4,10H,1-2H3", "smiles": "Cc1ccc(c(C)c1O)[N+](=O)[O-]"}, {"compound_id": 3249997, "pref_name": "1-BUTANESULFONAMIDE, N-ETHYL-1,1,2,2,3,3,4,4,4-NONAFLUORO-N-[2-(PHOSPHONOOXY)ETHYL]-", "inchikey": "QYPFYWKDTABJCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11F9NO6PS/c1-2-18(3-4-24-25(19,20)21)26(22,23)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-4H2,1H3,(H2,19,20,21)", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCO[P](=O)(O)O)C"}, {"compound_id": 3216323, "pref_name": "HEXAHYDRO-1,3,5-TRIMETHYL-1,3,5-TRIAZINE", "inchikey": "DPMZXMBOYHBELT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N3/c1-7-4-8(2)6-9(3)5-7/h4-6H2,1-3H3", "smiles": 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"pref_name": "1-(2-(DIETHYLAMINO)-6-METHYL-5-NITROPYRIMIDIN-4-YL)-3-(3-FLUOROPHENYL)THIOUREA", "inchikey": "MZHOXEKCNYORHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19FN6O2S/c1-4-22(5-2)15-18-10(3)13(23(24)25)14(20-15)21-16(26)19-12-8-6-7-11(17)9-12/h6-9H,4-5H2,1-3H3,(H2,18,19,20,21,26)", "smiles": "CCN(CC)c1nc(C)c(c(NC(=S)Nc2cccc(F)c2)n1)[N+](=O)[O-]"}, {"compound_id": 3262179, "pref_name": "FURAN, 2-BUTYL-", "inchikey": "NWZIYQNUCXUJJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3", "smiles": "CCCCc1ccco1"}, {"compound_id": 3207544, "pref_name": "9H-CARBAZOLE, 1,3,6,8-TETRANITRO-", "inchikey": "JUSWGNJYSBSOFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5N5O8/c18-14(19)5-1-7-8-2-6(15(20)21)4-10(17(24)25)12(8)13-11(7)9(3-5)16(22)23/h1-4,13H", "smiles": "[O-][N+](=O)c1cc(c2[nH]c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])c2c1)[N+](=O)[O-]"}, {"compound_id": 3450749, "pref_name": "2,8-DICHLORO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "DUYLDOHSHDZONW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2N2/c16-12-1-3-14-10(5-12)7-19-9-18(14)8-11-6-13(17)2-4-15(11)19/h1-6H,7-9H2", "smiles": "Clc1ccc2N3CN(Cc2c1)c4ccc(Cl)cc4C3"}, {"compound_id": 3258452, "pref_name": "4,4'-BIS[[4-ANILINO-6-[BIS(2-HYDROXYETHYL)AMINO]-S-TRIAZIN-2-YL]AMINO]-2,2'-STILBENE-DISULPHONIC ACID, POTASSIUM SALT, COMPOUND WITH 2-AMINOETHANOL", "inchikey": "YSGJKJWKOQDUMS-UECMSYGKSA-L", "inchi": "InChI=1S/C40H44N12O10S2.C2H7NO.2K/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;3-1-2-4;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);4H,1-3H2;;/q;;2*+1/p-2/b12-11+;;;", "smiles": "C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-].C(CO)N.[K+].[K+]"}, {"compound_id": 3241081, "pref_name": "3-(BROMOMETHYL)-2-METHOXYBENZOPHENONE", "inchikey": "WAXNWQKNFZDHOM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H13BrO2/c1-18-15-12(10-16)8-5-9-13(15)14(17)11-6-3-2-4-7-11/h2-9H,10H2,1H3", "smiles": "O=C(C=1C=CC=CC1)C2=CC=CC(=C2OC)CBr"}, {"compound_id": 3221943, "pref_name": "BY-PRODUCT_5511", "inchikey": "VKVVNOXPUOIVQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Br4O3/c1-17(2,9-5-11(18)15(23)12(19)6-9)10-7-13(20)16(14(21)8-10)24-4-3-22/h5-8,22-23H,3-4H2,1-2H3", "smiles": "CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1"}, {"compound_id": 3201409, "pref_name": "[DMADDA5]MC\u2010Y(OME)R", "inchikey": "PIKGDNSGBMJTRE-GQSKQMPZSA-N", "inchi": "InChI=1S/C52H72N10O14/c1-27(23-28(2)40(64)25-33-13-10-9-11-14-33)16-18-35-29(3)44(66)59-37(50(72)73)19-21-42(65)62(7)32(6)47(69)56-31(5)46(68)60-38(24-34-17-20-39(63)41(26-34)76-8)49(71)61-43(51(74)75)30(4)45(67)58-36(48(70)57-35)15-12-22-55-52(53)54/h9-11,13-14,16-18,20,23,26,28-31,35-38,40,43,63-64H,6,12,15,19,21-22,24-25H2,1-5,7-8H3,(H,56,69)(H,57,70)(H,58,67)(H,59,66)(H,60,68)(H,61,71)(H,72,73)(H,74,75)(H4,53,54,55)/b18-16+,27-23+/t28-,29-,30-,31+,35-,36-,37+,38-,40-,43+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](O)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC3=CC=C(O)C(OC)=C3)=O)=O)=O)=O"}, {"compound_id": 3257485, "pref_name": "MALEIC ACID, ISODECYL ESTER", "inchikey": "IOERSEDKYYZDFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O4/c1-12(2)8-6-4-3-5-7-11-18-14(17)10-9-13(15)16/h9-10,12H,3-8,11H2,1-2H3,(H,15,16)", "smiles": "CC(C)CCCCCCCOC(=O)C=CC(O)=O"}, {"compound_id": 3451509, "pref_name": "2-METHYLPHENYL 2-(1-BENZOFURAN-2-YL)QUINOLINE-4-CARBOXYLATE", "inchikey": "UMCNSWHCEIOOOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17NO3/c1-16-8-2-6-12-22(16)29-25(27)19-15-21(26-20-11-5-4-10-18(19)20)24-14-17-9-3-7-13-23(17)28-24/h2-15H,1H3", "smiles": "Cc1ccccc1OC(=O)c2cc(nc3ccccc23)c4oc5ccccc5c4"}, {"compound_id": 3447902, "pref_name": "ARGENTATIN B", "inchikey": "VDZFPKQCOMLIHO-WXGQWDLESA-N", "inchi": "InChI=1S/C28H44O3/c1-17-6-9-22(24(2,3)30)31-20-15-26(5)21-8-7-18-14-19(29)10-11-27(18)16-28(21,27)13-12-25(26,4)23(17)20/h17-18,20-23,30H,6-16H2,1-5H3/t17-,18+,20+,21+,22-,23+,25-,26+,27-,28+/m1/s1", "smiles": "C[C@@H]1CC[C@@H](O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5CC(=O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12)C(C)(C)O"}, {"compound_id": 2318741, "pref_name": "DTP-348", "inchikey": "AVSMSXHPIYIKIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N5O4S/c1-5-8-4-6(11(12)13)10(5)3-2-9-16(7,14)15/h4,9H,2-3H2,1H3,(H2,7,14,15)", "smiles": "Cc1ncc([N+](=O)[O-])n1CCNS(N)(=O)=O"}, {"compound_id": 3240932, "pref_name": "VINYLIDENE FLUORIDE", "inchikey": "BQCIDUSAKPWEOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2F2/c1-2(3)4/h1H2", "smiles": "FC(F)=C"}, {"compound_id": 3193893, "pref_name": "BENZALDEHYDE, 4-(DIPROPYLAMINO)-", "inchikey": "HDOZLDYBGNJMMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO/c1-3-9-14(10-4-2)13-7-5-12(11-15)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3", "smiles": "CCCN(CCC)c1ccc(C=O)cc1"}, {"compound_id": 3459166, "pref_name": "ETHYL 6-METHYLBENZO[D]THIAZOL-2-YLCARBAMATE", "inchikey": "JFPXOLSMNXVSCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2S/c1-3-15-11(14)13-10-12-8-5-4-7(2)6-9(8)16-10/h4-6H,3H2,1-2H3,(H,12,13,14)", "smiles": "CCOC(=O)Nc1nc2ccc(C)cc2s1"}, {"compound_id": 3430989, "pref_name": "CANOPHYLLOL", "inchikey": "YPWQSKQSNNTXOL-TWWFCBCGSA-N", "inchi": "InChI=1S/C30H50O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1", "smiles": "C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]3[C@@]2(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(CO)CC[C@]34C"}, {"compound_id": 3435932, "pref_name": "N,N'-(ETHANE-1,2-DIYL)DIETHANESULFONAMIDE", "inchikey": "HXOKHBRCQYTPOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2O4S2/c1-3-13(9,10)7-5-6-8-14(11,12)4-2/h7-8H,3-6H2,1-2H3", "smiles": "CCS(=O)(=O)NCCNS(=O)(=O)CC"}, {"compound_id": 3234552, "pref_name": "CHOLEST-5-EN-3\u00df-YL P-NITROBENZOATE", "inchikey": "MCSXGHLTXBACQB-AESKLMAPSA-N", "inchi": "InChI=1/C34H49NO4/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-25-21-27(17-19-33(25,4)31(28)18-20-34(29,30)5)39-32(36)24-9-12-26(13-10-24)35(37)38/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C5=CC=C(C=C5)[N+](=O)[O-]"}, {"compound_id": 3203053, "pref_name": "METHYL A-CYCLOHEXYLMANDELATE", "inchikey": "SPTZOODMHSABLY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3", "smiles": "O=C(OC)C(O)(C=1C=CC=CC1)C2CCCCC2"}, {"compound_id": 3446831, "pref_name": "3-CHLORO-BENZOIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER", "inchikey": "PSGQRIXDIMIJKX-QUIJNWHWSA-N", "inchi": "InChI=1S/C33H23ClN2O7/c1-39-27-11-17(10-24-30(27)36-23-8-3-2-7-22(23)35-24)28-19-12-25-26(42-15-41-25)13-20(19)31(21-14-40-33(38)29(21)28)43-32(37)16-5-4-6-18(34)9-16/h2-13,21,28-29,31H,14-15H2,1H3/t21-,28+,29-,31+/m0/s1", "smiles": "COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](OC(=O)c6cccc(Cl)c6)c7cc8OCOc8cc47"}, {"compound_id": 3456968, "pref_name": "ETHYL 2-(4-(2-CHLORO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-4-FLUOROPHENOXY)PHENOXY)ACETATE", "inchikey": "ZARGKXDSRSPVFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClF3N3O5/c1-3-30-18(28)10-31-12-4-6-13(7-5-12)32-17-9-16(15(22)8-14(17)21)27-20(29)26(19(23)24)11(2)25-27/h4-9,19H,3,10H2,1-2H3", "smiles": "CCOC(=O)COc1ccc(Oc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2Cl)cc1"}, {"compound_id": 3254805, "pref_name": "METHYL 1-[(2'-CYANO[1,1'-BIPHENYL]-4-YL)METHYL]-2-ETHOXY-1H-BENZIMIDAZOLE-7-CARBOXYLATE", "inchikey": "KSXLHOFDCDKQLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N3O3/c1-3-31-25-27-22-10-6-9-21(24(29)30-2)23(22)28(25)16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14H,3,16H2,1-2H3", "smiles": "CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(cc1)-c1ccccc1C#N"}, {"compound_id": 3441698, "pref_name": "(+/-)-(3AR,9BS)-3A-IODO-7-METHOXY-4,4-DIMETHYL-3A,9B-DIHYDRO-3H,4H-FURO[3,2-C]CHROMEN-2-ONE", "inchikey": "XILDCCHKEPUDLM-GXTWGEPZSA-N", "inchi": "InChI=1S/C14H15IO4/c1-13(2)14(15)7-11(16)18-12(14)9-5-4-8(17-3)6-10(9)19-13/h4-6,12H,7H2,1-3H3/t12-,14+/m0/s1", "smiles": "COc1ccc2[C@@H]3OC(=O)C[C@]3(I)C(C)(C)Oc2c1"}, {"compound_id": 3222677, "pref_name": "2,2',3,5',6-PENTABROMOBIPHENYL", "inchikey": "VADHAYVBWIFCKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H", "smiles": "BrC1=CC=C(Br)C(=C1)C1=C(Br)C=CC(Br)=C1Br;Brc1ccc(Br)c(c1)c2c(Br)ccc(Br)c2Br"}, {"compound_id": 3453171, "pref_name": "BENZENESULFONICACID-1-METHYLHYDRAZIDE", "inchikey": "UORYAOZFMGBGAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2S/c1-9(8)12(10,11)7-5-3-2-4-6-7/h2-6H,8H2,1H3", "smiles": "CN(N)S(=O)(=O)c1ccccc1"}, {"compound_id": 3446050, "pref_name": "(S)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-(4-METHOXYBENZYLAMINO)PROPANAMIDE", "inchikey": "BGKAZCRPXVHBSE-KTQBOKQISA-N", "inchi": "InChI=1S/C19H28N2O6/c1-19(2)26-17-16(24-4)15(25-18(17)27-19)13(9-14(20)22)21-10-11-5-7-12(23-3)8-6-11/h5-8,13,15-18,21H,9-10H2,1-4H3,(H2,20,22)/t13-,15+,16-,17+,18+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)NCc3ccc(OC)cc3"}, {"compound_id": 3245250, "pref_name": "3,5-PYRIDINEDICARBOXYLIC ACID, 2-[(2-AMINOETHOXY)METHYL]-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-, 3-ETHYL 5-METHYL ESTER, BENZENESULFONATE (1:1)", "inchikey": "APRTUXPAFSNIOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17-18H,4,9-11,22H2,1-3H3", "smiles": "CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C.O[S](=O)(=O)c3ccccc3;OS(=O)(=O)C1=CC=CC=C1.CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC;CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C;CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC;CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN;CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C.OC(=O)C=C/C(O)=O"}, {"compound_id": 3260626, "pref_name": "4,6-DIMETHYL-5-FORMYLPYRAN-2-ONE", "inchikey": "QOADIMYPCZMZSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-4-3-6(9)12-5(2)7(4)8(10)11/h3H,1-2H3,(H,10,11)", "smiles": "Cc1c(C(=O)O)c(C)cc(=O)o1"}, {"compound_id": 3213676, "pref_name": "CHLOROTRIPHENYLPLUMBANE", "inchikey": "RJSSWRDMHBJWKN-UHFFFAOYSA-M", "inchi": "InChI=1/3C6H5.ClH.Pb/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1/rC18H15ClPb/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "Cl[Pb](c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 2123022, "pref_name": "ANASTROZOLE", "inchikey": "YBBLVLTVTVSKRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3", "smiles": "CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1"}, {"compound_id": 3259102, "pref_name": "2-FURANCARBOXYLIC ACID", "inchikey": "SMNDYUVBFMFKNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)", "smiles": "C1=COC(=C1)C(=O)O"}, {"compound_id": 3441321, "pref_name": "2-OXO-N-(P-TOLYLCARBAMOYL)CYCLOHEPTANE-1-SULFONAMIDE", "inchikey": "UVGULRWAEMZBGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O4S/c1-11-7-9-12(10-8-11)16-15(19)17-22(20,21)14-6-4-2-3-5-13(14)18/h7-10,14H,2-6H2,1H3,(H2,16,17,19)", "smiles": "Cc1ccc(NC(=O)NS(=O)(=O)C2CCCCCC2=O)cc1"}, {"compound_id": 3202330, "pref_name": "1-METHOXYNAPHTHALENE", "inchikey": "NQMUGNMMFTYOHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3", "smiles": "COc1c2ccccc2ccc1"}, {"compound_id": 3254991, "pref_name": "(3-CYANO-2-HYDROXYPROPYL)TRIMETHYLAMMONIUM CHLORID", "inchikey": "NZDSGBWRZXBCRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N2O/c1-9(2,3)6-7(10)4-5-8/h7,10H,4,6H2,1-3H3/q+1", "smiles": "[Cl-].C[N+](C)(C)CC(O)CC#N"}, {"compound_id": 3228239, "pref_name": "2,3-DICHLOROBENZYL METHYLCARBAMATE", "inchikey": "SESJCOBCXSACPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2NO2/c1-12-9(13)14-5-6-3-2-4-7(10)8(6)11/h2-4H,5H2,1H3,(H,12,13)", "smiles": "CNC(=O)OCc1cccc(Cl)c1Cl"}, {"compound_id": 3453365, "pref_name": "3-CYANO-N-(2-METHYL-4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "VGCGWHXNEYQQNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O4S/c1-10-7-12(17(18)19)5-6-14(10)16-22(20,21)13-4-2-3-11(8-13)9-15/h2-8,16H,1H3", "smiles": "Cc1cc(ccc1NS(=O)(=O)c2cccc(c2)C#N)[N+](=O)[O-]"}, {"compound_id": 3197677, "pref_name": "2-{(CARBOXYACETYL)[(1RS)-1-CARBOXYETHYL]AMINO}-3-METHYLBENZOIC ACID", "inchikey": "ZDRQUBHMSAFDDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO7/c1-7-4-3-5-9(14(21)22)12(7)15(8(2)13(19)20)10(16)6-11(17)18/h3-5,8H,6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)", "smiles": "CC(N(C(=O)CC(=O)O)c1c(C)cccc1C(=O)O)C(=O)O"}, {"compound_id": 2128354, "pref_name": "TAMOXIFEN", "inchikey": "NKANXQFJJICGDU-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-", "smiles": "CC/C(=C(\\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1"}, {"compound_id": 3207034, "pref_name": "CI 42170", "inchikey": "WZYJUXMILMTLCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H39ClN2O6S2.Na/c1-5-41(25-29-11-9-13-33(23-29)49(43,44)45)31-17-19-35(27(3)21-31)39(37-15-7-8-16-38(37)40)36-20-18-32(22-28(36)4)42(6-2)26-30-12-10-14-34(24-30)50(46,47)48;/h7-24H,5-6,25-26H2,1-4H3,(H-,43,44,45,46,47,48);/q;+1/p-1", 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"1-(4-OXO-4H-1-BENZOPYRAN-3-YL)-1,1-BIS(4-HYDROXY-6-METHYL-2-OXO-2H-PYRAN-3-YL)METHANE", "inchikey": "NGVZUVQIQBONCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16O8/c1-10-7-14(23)18(21(26)29-10)17(19-15(24)8-11(2)30-22(19)27)13-9-28-16-6-4-3-5-12(16)20(13)25/h3-9,17,23-24H,1-2H3", "smiles": "CC1=CC(=C(C(C2=COc3ccccc3C2=O)C4=C(O)C=C(C)OC4=O)C(=O)O1)O"}, {"compound_id": 3436851, "pref_name": "(Z)-N,N-DIALLYL-2-(1-(4-HYDROXYPHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "COCXXOFQZLBIME-VBKFSLOCSA-N", "inchi": "InChI=1S/C15H19N3OS/c1-4-10-18(11-5-2)15(20)17-16-12(3)13-6-8-14(19)9-7-13/h4-9,19H,1-2,10-11H2,3H3,(H,17,20)/b16-12-", "smiles": "C\\C(=N\\NC(=S)N(CC=C)CC=C)\\c1ccc(O)cc1"}, {"compound_id": 3224508, "pref_name": "PHOSPHINE", "inchikey": "XYFCBTPGUUZFHI-UHFFFAOYSA-N", "inchi": "InChI=1S/H3P/h1H3", "smiles": "P"}, {"compound_id": 3244547, "pref_name": "2-(DIMETHYLAMINO)-1-METHYLETHYL METHACRYLATE", "inchikey": "UOISBTHHJANVEM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NO2/c1-7(2)9(11)12-8(3)6-10(4)5/h8H,1,6H2,2-5H3", "smiles": "O=C(OC(C)CN(C)C)C(=C)C"}, {"compound_id": 3209904, "pref_name": "2,4-DIMETHYLPENTANE", "inchikey": "BZHMBWZPUJHVEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3", "smiles": "CC(C)CC(C)C"}, {"compound_id": 3439402, "pref_name": "3-(4-CHLOROPHENYL)-5,7,9-TRIMETHYL-5H-[1,2,4]TRIAZOLO[3,4-E]PURINE-6,8(7H,9H)-DIONE", "inchikey": "NKMNGFNGNVBMOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN6O2/c1-19-10-12(20(2)15(24)21(3)13(10)23)22-11(17-18-14(19)22)8-4-6-9(16)7-5-8/h4-7H,1-3H3", "smiles": "CN1C(=O)N(C)c2c(C1=O)n(C)c3nnc(c4ccc(Cl)cc4)n23"}, {"compound_id": 3436841, "pref_name": "N-HYDROXY-9-(HYDROXYIMINO)-9-(NAPHTHALEN-2-YL)NONANAMIDE", "inchikey": "JZRMLZNGTJGZAI-CZIZESTLSA-N", "inchi": "InChI=1S/C19H24N2O3/c22-19(21-24)11-5-3-1-2-4-10-18(20-23)17-13-12-15-8-6-7-9-16(15)14-17/h6-9,12-14,23-24H,1-5,10-11H2,(H,21,22)/b20-18+", "smiles": "ONC(=O)CCCCCCC\\C(=N/O)\\c1ccc2ccccc2c1"}, {"compound_id": 3258544, "pref_name": "S-PRENYL THIOISOBUTYRATE", "inchikey": "GZNOAIURTRJISH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16OS/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3", "smiles": "CC(C)C(=O)SCC=C(C)C"}, {"compound_id": 2128392, "pref_name": "TEDISAMIL SESQUIFUMARATE", "inchikey": "AZPYPAVFNGFTGB-ORRJWUSCSA-N", "inchi": "InChI=1S/2C19H32N2.3C4H4O4/c2*1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16;3*5-3(6)1-2-4(7)8/h2*15-18H,1-14H2;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+/t2*17-,18+;;;", "smiles": "C1CCC2(C1)[C@H]1CN(CC3CC3)C[C@@H]2CN(CC2CC2)C1.C1CCC2(C1)[C@H]1CN(CC3CC3)C[C@@H]2CN(CC2CC2)C1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3201875, "pref_name": "2,2-DIPHENYLTETRAHYDROFURAN", "inchikey": "ONRSPOWNRLCCGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O/c1-3-8-14(9-4-1)16(12-7-13-17-16)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2", "smiles": "C1COC(C1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3226428, "pref_name": "O-TERT-BUTYLPHENYL METHYLCARBAMATE", "inchikey": "MCJHCFNLHXLNJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-12(2,3)9-7-5-6-8-10(9)15-11(14)13-4/h5-8H,1-4H3,(H,13,14)", "smiles": "CNC(=O)Oc1c(cccc1)C(C)(C)C"}, {"compound_id": 3438166, "pref_name": "N-CYCLOHEXYL-3-NITROIMIDAZO[1,2-A]PYRIDIN-2-AMINE ", "inchikey": "BIMIOPJLQRCQKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O2/c18-17(19)13-12(14-10-6-2-1-3-7-10)15-11-8-4-5-9-16(11)13/h4-5,8-10,14H,1-3,6-7H2", "smiles": "[O-][N+](=O)c1c(NC2CCCCC2)nc3ccccn13"}, {"compound_id": 3251840, "pref_name": "2,3,4,4'-TETRACHLOROBIPHENYL (PCB 60)", "inchikey": "XLDBTRJKXLKYTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H", "smiles": "ClC1=CC=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1"}, {"compound_id": 3260091, "pref_name": "DIETHYL 2-ETHYL-2-(P-TOLYL)MALONATE", "inchikey": "WOSXEDMIPFISAA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22O4/c1-5-16(14(17)19-6-2,15(18)20-7-3)13-10-8-12(4)9-11-13/h8-11H,5-7H2,1-4H3", "smiles": 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"InChI=1/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3", "smiles": "CC(=CCCC(=C/COC(=O)Cc1ccccc1)C)C"}, {"compound_id": 3458337, "pref_name": "3-METHYL-4-(2-(P-TOLYLOXY)ETHOXY)BENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "FHKIQMSGUFBUSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O5/c1-12-6-8-14(9-7-12)22-10-11-23-15-4-3-5-16-17(15)13(2)18(24-16)19(20)21/h3-9H,10-11H2,1-2H3,(H,20,21)", "smiles": "Cc1ccc(OCCOc2cccc3oc(C(=O)O)c(C)c23)cc1"}, {"compound_id": 3199967, "pref_name": "PERFLUORO-3,6-DIMETHYL-1,4-DIOXAN-2-ONE", "inchikey": "CWRPQPNYDDMAMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F10O3/c7-2(4(9,10)11)1(17)18-3(8,5(12,13)14)6(15,16)19-2", "smiles": "FC(F)(F)C1(F)OC(F)(F)C(F)(OC1=O)C(F)(F)F"}, {"compound_id": 3237020, "pref_name": "2-TERT-BUTYL-4,6-DINITROANISOLE", "inchikey": "WDRYOUPJEPKJGH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14N2O5/c1-11(2,3)8-5-7(12(14)15)6-9(13(16)17)10(8)18-4/h5-6H,1-4H3", "smiles": 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"smiles": "CCC(=O)OCCC1CC(CC)(CC)C(=O)O1"}, {"compound_id": 3197908, "pref_name": "A,A,A-TRIFLUORO-P-XYLENE", "inchikey": "LRLRAYMYEXQKID-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7F3/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,1H3", "smiles": "FC(F)(F)C1=CC=C(C=C1)C"}, {"compound_id": 3217788, "pref_name": "BENZENAMINE, 4-CHLORO-N-ETHYL-2-NITRO-", "inchikey": "PVIUZYZWJNQCIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN2O2/c1-2-10-7-4-3-6(9)5-8(7)11(12)13/h3-5,10H,2H2,1H3", "smiles": "CCNc1ccc(Cl)cc1[N+](=O)[O-]"}, {"compound_id": 3457099, "pref_name": "1,1'-(5-(DIMETHYLAMINO)-1,3-DITHIANE-2,2-DIYL)DIETHANONE", "inchikey": "KCVSKXMAEGHUSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO2S2/c1-7(12)10(8(2)13)14-5-9(6-15-10)11(3)4/h9H,5-6H2,1-4H3", "smiles": "CN(C)C1CSC(SC1)(C(=O)C)C(=O)C"}, {"compound_id": 3460722, "pref_name": "2-PHENYL-3-(4-(3-PHENYL-5-P-TOLYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "VVTYQWKLTNPJQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H28N4O2/c1-25-16-18-27(19-17-25)34-24-33(26-10-4-2-5-11-26)39-41(34)36(42)29-20-22-30(23-21-29)40-35(28-12-6-3-7-13-28)38-32-15-9-8-14-31(32)37(40)43/h2-23,34H,24H2,1H3", "smiles": "Cc1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccccc6)c7ccccc7"}, {"compound_id": 3431568, "pref_name": "3,5-DIFLUORO-4-[(8-METHOXY-2-TRIFLUOROMETHYL-QUINOLINE-5-CARBONYL)-AMINO]-1-OXO-1,2-DIHYDRO-PYRIDINIUM ", "inchikey": "GAKWNBHAIWCEJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10F5N3O3/c1-28-12-4-2-9(8-3-5-13(17(20,21)22)23-14(8)12)16(26)24-15-10(18)6-25(27)7-11(15)19/h2-7H,1H3,(H,24,26)", "smiles": "COc1ccc(C(=O)Nc2c(F)c[n+]([O-])cc2F)c3ccc(nc13)C(F)(F)F"}, {"compound_id": 3229732, "pref_name": "OCTOXYNOL-10", "inchikey": "FTKHKYJEPWRVHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H62O11/c1-32(2)6-4-3-5-7-33-8-10-34(11-9-33)45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-38-17-16-37-15-14-36-13-12-35/h8-11,32,35H,3-7,12-31H2,1-2H3", "smiles": "CC(C)CCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1"}, {"compound_id": 3197144, "pref_name": "1,4-DIBENZYLOXYBENZENE", "inchikey": "DYULYMCXVSRUPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O2/c1-3-7-17(8-4-1)15-21-19-11-13-20(14-12-19)22-16-18-9-5-2-6-10-18/h1-14H,15-16H2", "smiles": "C(Oc1ccc(OCc2ccccc2)cc1)c1ccccc1"}, {"compound_id": 2126880, "pref_name": "GOSOGLIPTIN", "inchikey": "QWEWGXUTRTXFRF-KBPBESRZSA-N", "inchi": "InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1", "smiles": "O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1"}, {"compound_id": 3443916, "pref_name": "2-CHLORO-8,9,10,11-TETRAHYDRO-6H-CHROMENO[4,3-B]QUINOLIN-6-ONE", "inchikey": "GWYJXNTUQUDXTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNO2/c17-10-5-6-14-11(8-10)15-12(16(19)20-14)7-9-3-1-2-4-13(9)18-15/h5-8H,1-4H2", "smiles": "Clc1ccc2OC(=O)c3cc4CCCCc4nc3c2c1"}, {"compound_id": 3262318, "pref_name": "BENZAMIDE, N-(5-CHLORO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)-", "inchikey": "VDCUNNJIPITONP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12ClNO3/c22-15-10-4-8-13-17(15)19(24)14-9-5-11-16(18(14)20(13)25)23-21(26)12-6-2-1-3-7-12/h1-11H,(H,23,26)", "smiles": "Clc1cccc2c1C(=O)c1cccc(NC(=O)c3ccccc3)c1C2=O"}, {"compound_id": 3246797, "pref_name": "1-[4-(TRIFLUOROMETHYL)PHENYL]PIPERAZINE", "inchikey": "IBQMAPSJLHRQPE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13F3N2/c12-11(13,14)9-1-3-10(4-2-9)16-7-5-15-6-8-16/h1-4,15H,5-8H2", "smiles": "FC(F)(F)C1=CC=C(C=C1)N2CCNCC2"}, {"compound_id": 3256992, "pref_name": "JWH-398", "inchikey": "IUWBHGFOHXVVKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22ClNO/c1-2-3-8-15-26-16-21(19-11-6-7-12-23(19)26)24(27)20-13-14-22(25)18-10-5-4-9-17(18)20/h4-7,9-14,16H,2-3,8,15H2,1H3", "smiles": "CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)Cl"}, {"compound_id": 3230993, "pref_name": ".BETA.-ALANINE, N-ETHYL-N-[4-[(5-NITRO-2,1-BENZISOTHIAZOL-3-YL)AZO]PHENYL]-, METHYL ESTER", "inchikey": "VHLFTCNAACYPDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N5O4S/c1-3-23(11-10-18(25)28-2)14-6-4-13(5-7-14)20-21-19-16-12-15(24(26)27)8-9-17(16)22-29-19/h4-9,12H,3,10-11H2,1-2H3/b21-20+", "smiles": "CCN(CCC(=O)OC)c1ccc(cc1)N=Nc1c2cc(ccc2ns1)[N+](=O)[O-]"}, {"compound_id": 3122912, "pref_name": "METHYLONE", "inchikey": "VKEQBMCRQDSRET-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3", "smiles": "CNC(C)C(=O)c1ccc2c(c1)OCO2"}, {"compound_id": 3232937, "pref_name": "2-NITRO-4-METHYLACETANILIDE", "inchikey": "LQZGUJSFLJIJKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3/c1-6-3-4-8(10-7(2)12)9(5-6)11(13)14/h3-5H,1-2H3,(H,10,12)", "smiles": "CC(=O)Nc1ccc(C)cc1[N+](=O)[O-]"}, {"compound_id": 3218345, "pref_name": "AXAMOZIDE", "inchikey": "WFJWTVCUKPPEOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26)", "smiles": "Clc1ccc2N(C3CCN(CC3)CC4COc5ccccc5O4)C(=O)Nc2c1"}, {"compound_id": 3203325, "pref_name": "BIS[2-[(AZIDOCARBONYL)OXY]ETHYL] ISOPHTHALATE", "inchikey": "IXCZLTALPWNWDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N6O8/c15-19-17-13(23)27-6-4-25-11(21)9-2-1-3-10(8-9)12(22)26-5-7-28-14(24)18-20-16/h1-3,8H,4-7H2", "smiles": "[N-]=[N+]=NC(=O)OCCOC(=O)c1cc(ccc1)C(=O)OCCOC(=O)N=[N+]=[N-]"}, {"compound_id": 3441403, "pref_name": "1,2-DIETHOXYBENZENE", "inchikey": "QZYDOKBVZJLQCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-11-9-7-5-6-8-10(9)12-4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCOc1ccccc1OCC"}, {"compound_id": 3214676, "pref_name": "5-BROMO-2-PHENYL-3-(2-PYRIDYL)-1H-INDOLE", "inchikey": "XFAMYNHHENIARL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13BrN2/c20-14-9-10-16-15(12-14)18(17-8-4-5-11-21-17)19(22-16)13-6-2-1-3-7-13/h1-12,22H", "smiles": "Brc1ccc2[nH]c(c(c2c1)c1ncccc1)c1ccccc1"}, {"compound_id": 3221240, "pref_name": "ISOBUTYL OCTANOATE", "inchikey": "CFQRBRGFNFRMBD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3", "smiles": "O=C(OCC(C)C)CCCCCCC"}, {"compound_id": 3203520, "pref_name": "2,5-DIMETHYL-2,5-DI-(TERT-BUTYLPEROXY)HEXANE", "inchikey": "DMWVYCCGCQPJEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h11-12H2,1-10H3", "smiles": "CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C"}, {"compound_id": 3445428, "pref_name": "5-(3,4-DIMETHOXYPHENYL)-3-HYDROXY-4-IODOFURAN-2(5H)-ONE", "inchikey": "BYZVKXIQVXRFPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11IO5/c1-16-7-4-3-6(5-8(7)17-2)11-9(13)10(14)12(15)18-11/h3-5,11,14H,1-2H3", "smiles": "COc1ccc(cc1OC)C2OC(=O)C(=C2I)O"}, {"compound_id": 3428353, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-3-(5-METHYL-ISOXAZOL-3-YLMETHYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "HLGVRYPDTCEHSD-XYGWBWBKSA-N", "inchi": "InChI=1S/C29H35N5O5/c1-5-7-9-26-30-17-24(33(26)18-21-10-12-22(13-11-21)28(36)38-4)16-25-27(35)32(14-8-6-2)29(37)34(25)19-23-15-20(3)39-31-23/h10-13,15-17H,5-9,14,18-19H2,1-4H3/b25-16-", "smiles": "CCCCN1C(=O)N(Cc2cc(C)on2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3451401, "pref_name": "2-(2-FLUORO-4-BIPHENYLYL)-N-[2-(2-CHLOROPHENYL)-4-OXO-1,3-THIAZOLIDINE-3-YL]PROPANAMIDE", "inchikey": "AIYYRUUKCZBUBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20ClFN2O2S/c1-15(17-11-12-18(21(26)13-17)16-7-3-2-4-8-16)23(30)27-28-22(29)14-31-24(28)19-9-5-6-10-20(19)25/h2-13,15,24H,14H2,1H3,(H,27,30)", "smiles": "CC(C(=O)NN1C(SCC1=O)c2ccccc2Cl)c3ccc(c(F)c3)c4ccccc4"}, {"compound_id": 3451508, "pref_name": "PHENYL 2-(1-BENZOFURAN-2-YL)QUINOLINE-4-CARBOXYLATE", "inchikey": "NLCYONAUPVCLOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H15NO3/c26-24(27-17-9-2-1-3-10-17)19-15-21(25-20-12-6-5-11-18(19)20)23-14-16-8-4-7-13-22(16)28-23/h1-15H", "smiles": "O=C(Oc1ccccc1)c2cc(nc3ccccc23)c4oc5ccccc5c4"}, {"compound_id": 3210102, "pref_name": "ANAKINRA", "inchikey": "HMLGSIZOMSVISS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5O7S2/c1-5-9-6-33-16-12(15(27)25(16)13(9)17(28)29)23-14(26)11(10-7-34-19(21)22-10)24-32-8-31-18(30)20(2,3)4/h5,7,12,16H,1,6,8H2,2-4H3,(H2,21,22)(H,23,26)(H,28,29)", "smiles": "CC(C)(C)C(=O)OCON=C(C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(O)=O)c1csc(N)n1"}, {"compound_id": 3199570, "pref_name": "BENZENEMETHANOL, 3-NITRO-", "inchikey": "CWNPOQFCIIFQDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2", "smiles": "OCc1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3434749, "pref_name": "N-((2,2-DIMETHYL-2H-CHROMEN-5-YL)METHYL)PROPAN-2-AMINE HYDROCHLORIDE", "inchikey": "GXJOFGHPLYOMSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO.ClH/c1-11(2)16-10-12-6-5-7-14-13(12)8-9-15(3,4)17-14;/h5-9,11,16H,10H2,1-4H3;1H", "smiles": "Cl.CC(C)NCc1cccc2OC(C)(C)C=Cc12"}, {"compound_id": 3261374, "pref_name": "DIETHYL ETHYL(1-METHYLBUTYL)MALONATE", "inchikey": "ZQGOJSLHZOKIBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c1-6-10-11(5)14(7-2,12(15)17-8-3)13(16)18-9-4/h11H,6-10H2,1-5H3", "smiles": "CCCC(C)C(CC)(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3213032, "pref_name": "(6AR,10AR)-1-HYDROXY-6,6,9-TRIMETHYL-3-PENTYL-6A,7,8,10A-TETRAHYDRO-6H-DIBENZO[B,D]PYRAN-4-CARBOXYLIC ACID (THCA-B)", "inchikey": "VITZNDKHSIWPSR-HZPDHXFCSA-N", "inchi": "InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17(23)19-15-11-13(2)9-10-16(15)22(3,4)26-20(19)18(14)21(24)25/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1", "smiles": "CCCCCC1=CC(O)=C2[C@@H]3C=C(C)CC[C@H]3C(C)(C)OC2=C1C(O)=O"}, {"compound_id": 3214000, "pref_name": "PHENYLACETYL-COENZYME A", "inchikey": "ZIGIFDRJFZYEEQ-CECATXLMSA-N", "inchi": "InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1", "smiles": "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc4ccccc4"}, {"compound_id": 3203513, "pref_name": "ALUMINIUM TRIS(QUINOLIN-8-OLATE)", "inchikey": "TVIVIEFSHFOWTE-UHFFFAOYSA-K", "inchi": "InChI=1/3C9H7NO.Al/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3", "smiles": "[Al+3].[O-]c1cccc2cccnc12.[O-]c3cccc4cccnc34.[O-]c5cccc6cccnc56"}, {"compound_id": 3448440, "pref_name": "5-((2-(2-(BENZYLTHIO)-1-NITROETHYLIDENE)IMIDAZOLIDIN-1-YL)METHYL)-2-CHLOROPYRIDINE", "inchikey": "SEXVTNDFEBBUIG-FBMGVBCBSA-N", "inchi": "InChI=1S/C18H19ClN4O2S/c19-17-7-6-15(10-21-17)11-22-9-8-20-18(22)16(23(24)25)13-26-12-14-4-2-1-3-5-14/h1-7,10,20H,8-9,11-13H2/b18-16+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\CSCc3ccccc3"}, {"compound_id": 3241779, "pref_name": "1H-IMIDAZOLE-4,5-DI(CARBOHYDRAZIDE)", "inchikey": "MBKVDEBREBZMCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N6O2/c6-10-4(12)2-3(5(13)11-7)9-1-8-2/h1H,6-7H2,(H,8,9)(H,10,12)(H,11,13)", "smiles": "NNC(=O)c1c(nc[nH]1)C(=O)NN"}, {"compound_id": 3231987, "pref_name": "((7-NITRO-2,3-DIOXO-1,4-DIHYDROQUINOXALIN-5-YL)METHYLAMINO)METHYLPHOSPHONIC ACID", "inchikey": "ABFMMCZFKUIJGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N4O7P/c15-9-10(16)13-8-5(3-11-4-22(19,20)21)1-6(14(17)18)2-7(8)12-9/h1-2,11H,3-4H2,(H,12,15)(H,13,16)(H2,19,20,21)", "smiles": "O[P](O)(=O)CNCc1cc(cc2NC(=O)C(=O)Nc12)[N+]([O-])=O"}, {"compound_id": 3209261, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(2-CHLOROPHENYL)AZO]-3-HYDROXY-N-PHENYL-", "inchikey": "XNANGTRPTFPPPE-UHFFFAOYSA-N", "inchi": "InChI=1/C23H16ClN3O2/c24-19-12-6-7-13-20(19)26-27-21-17-11-5-4-8-15(17)14-18(22(21)28)23(29)25-16-9-2-1-3-10-16/h1-14,28H,(H,25,29)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC=4C=CC=CC4Cl)=C2O"}, {"compound_id": 3449679, "pref_name": "3-O-PROPIONYL-3-DETIGLOYLISOSWIETENINE", "inchikey": "CMTPRUIXAUXFOY-OQMFUILFSA-N", "inchi": "InChI=1S/C30H38O9/c1-7-38-26(34)21-17-12-16-18(30(5,24(17)33)23(28(21,2)3)22(32)27(35)36-6)8-10-29(4)19(16)13-20(31)39-25(29)15-9-11-37-14-15/h9,11-12,14,17-19,21-23,25,32H,7-8,10,13H2,1-6H3/t17-,18-,19-,21-,22+,23-,25-,29+,30+/m0/s1", "smiles": "CCOC(=O)[C@@H]1[C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c5cocc5)[C@](C)([C@@H]([C@@H](O)C(=O)OC)C1(C)C)C2=O"}, {"compound_id": 3239153, "pref_name": "5-ETHYL-2-HYDROXY-3-METHYLCYCLOPENT-2-EN-1-ONE", "inchikey": "ARHWUYVUNJLMRR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O2/c1-3-6-4-5(2)7(9)8(6)10/h6,9H,3-4H2,1-2H3", "smiles": "O=C1C(O)=C(C)CC1CC"}, {"compound_id": 3231187, "pref_name": "1-HYDROXYMETHYLMIDAZOLAM", "inchikey": "QHSMEGADRFZVNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2", "smiles": "c1ccc(c(c1)C2=NCc3cnc(n3-c4c2cc(cc4)Cl)CO)F"}, {"compound_id": 3224700, "pref_name": "CLAMIKALANT", "inchikey": "VXTKXGKPBOLHRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN3O5S2/c1-21-19(29)23-30(25,26)17-10-12(4-6-16(17)28-3)8-9-22-18(24)14-11-13(20)5-7-15(14)27-2/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)(H2,21,23,29)", "smiles": "CNC(=S)N[S](=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC"}, {"compound_id": 2321890, "pref_name": "RECILISIB", "inchikey": "KBEKQQJUNVQLDZ-MDZDMXLPSA-N", "inchi": "InChI=1S/C16H13ClO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/b10-9+", "smiles": "O=C(O)c1ccc(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)cc1"}, {"compound_id": 3250815, "pref_name": "3,6,9,12-TETRAOXATRICOSAN-1-OL", "inchikey": "MGAAPFMMNKLGSQ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCO"}, {"compound_id": 3430757, "pref_name": "5,6-DIMETHOXY-2-{4-[(PIPERIDIN-1-YL)METHYL]-BENZYL}-2,3-DIHYDROINDEN-1-ONE ", "inchikey": "ZEOMTRPLFHQJKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-6-8-18(9-7-17)16-25-10-4-3-5-11-25/h6-9,14-15,20H,3-5,10-13,16H2,1-2H3", "smiles": "COc1cc2CC(Cc3ccc(CN4CCCCC4)cc3)C(=O)c2cc1OC"}, {"compound_id": 3447728, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-(3-CHLOROBENZYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "HFNQRJCFYKPZNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClF3N3O2/c1-26-11-16(17(27)24-10-12-4-2-6-14(20)8-12)18(25-26)28-15-7-3-5-13(9-15)19(21,22)23/h2-9,11H,10H2,1H3,(H,24,27)", "smiles": "Cn1cc(C(=O)NCc2cccc(Cl)c2)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3239235, "pref_name": "1-BENZYL-4-(P-TOLUIDINO)PIPERIDINE-4-CARBONITRILE", "inchikey": "OIDUIUJRLUPBPH-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23N3/c1-17-7-9-19(10-8-17)22-20(16-21)11-13-23(14-12-20)15-18-5-3-2-4-6-18/h2-10,22H,11-15H2,1H3", "smiles": "N#CC1(NC2=CC=C(C=C2)C)CCN(CC=3C=CC=CC3)CC1"}, {"compound_id": 3261399, "pref_name": "2-CHLORO-2-PHENETHYLAMINE", "inchikey": "RZBOMSOHMOVUES-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5-6,10H2", "smiles": "[NH3+]CCc1ccccc1Cl"}, {"compound_id": 3451331, "pref_name": "N-(4-PYRROL-1-YL)-2-BROMO BENZOYL)BENZOIC ACID HYDRAZIDE", "inchikey": "FCGWNNNABYDMOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrN3O2/c19-16-6-2-1-5-15(16)18(24)21-20-17(23)13-7-9-14(10-8-13)22-11-3-4-12-22/h1-12H,(H,20,23)(H,21,24)", "smiles": "Brc1ccccc1C(=O)NNC(=O)c2ccc(cc2)n3cccc3"}, {"compound_id": 3212601, "pref_name": "2-CHLORO-3-(2,2,2-TRIFLUOROETHOXY)PYRIDINE", "inchikey": "IUTMJBMTEOTFKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClF3NO/c8-6-5(2-1-3-12-6)13-4-7(9,10)11/h1-3H,4H2", "smiles": "FC(F)(F)COc1cccnc1Cl"}, {"compound_id": 3203454, "pref_name": "3-(4-METHOXYBENZOYL)PROPIONIC ACID", "inchikey": "OMTDIBZSUZNVJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)", "smiles": "COc1ccc(cc1)C(=O)CCC(=O)O"}, {"compound_id": 3194367, "pref_name": "DISODIUM 4,4'-[(2,4-DIAMINO-5-METHYL-1,3-PHENYLENE)BIS(AZO)]BIS[BENZENESULPHONATE]", "inchikey": "QNDVPOIZQPHPLL-UHFFFAOYSA-L", "inchi": "InChI=1/C19H18N6O6S2.2Na/c1-11-10-16(24-22-12-2-6-14(7-3-12)32(26,27)28)18(21)19(17(11)20)25-23-13-4-8-15(9-5-13)33(29,30)31;;/h2-10H,20-21H2,1H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(C(N)=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C2N)C)C=C1"}, {"compound_id": 3445872, "pref_name": "7-(CARBOXYMETHYLAMINO)-2-PHENYLQUINOLINE-4-CARBOXYLIC ACID", "inchikey": "ZUEDIPGVDBUVRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O4/c21-17(22)10-19-12-6-7-13-14(18(23)24)9-15(20-16(13)8-12)11-4-2-1-3-5-11/h1-9,19H,10H2,(H,21,22)(H,23,24)", "smiles": "OC(=O)CNc1ccc2c(cc(nc2c1)c3ccccc3)C(=O)O"}, {"compound_id": 3446547, "pref_name": "3-CHLORO-N-(2,6-DINITRO-4-(TRIFLUOROMETHYL)-3-(3-(TRIFLUOROMETHYL)PHENOXY)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "SQHWXBPOWGOXSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H8ClF9N4O5/c21-12-5-9(19(25,26)27)7-31-17(12)32-14-13(33(35)36)6-11(20(28,29)30)16(15(14)34(37)38)39-10-3-1-2-8(4-10)18(22,23)24/h1-7H,(H,31,32)", "smiles": "[O-][N+](=O)c1cc(c(Oc2cccc(c2)C(F)(F)F)c(c1Nc3ncc(cc3Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3431947, "pref_name": "ETHYL 6-METHYL-4-(THIOPHEN-2-YL)-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE ", "inchikey": "XHSDNDGFRRFSTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2S2/c1-3-16-11(15)9-7(2)13-12(17)14-10(9)8-5-4-6-18-8/h4-6,10H,3H2,1-2H3,(H2,13,14,17)", "smiles": "CCOC(=O)C1=C(C)N=C(S)NC1c2cccs2"}, {"compound_id": 3200326, "pref_name": "[(AMINOIMINOMETHYL)THIO]ACETIC ACID", "inchikey": "BWUNQEXPLIAUOU-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6N2O2S/c4-3(5)8-1-2(6)7/h1H2,(H3,4,5)(H,6,7)", "smiles": "O=C(O)CSC(=N)N"}, {"compound_id": 3246941, "pref_name": "DI-TERT-BUTYL 2-BUTYNEDIOATE", "inchikey": "FBCRUXRGQFLOMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h1-6H3", "smiles": "CC(C)(C)OC(=O)C#CC(=O)OC(C)(C)C"}, {"compound_id": 3229884, "pref_name": "2-HYDROXYCHALCONE", "inchikey": "UDOOPSJCRMKSGL-ZHACJKMWSA-N", "inchi": "InChI=1/C15H12O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-11,16H", "smiles": "O=C(C=CC=1C=CC=CC1O)C=2C=CC=CC2"}, {"compound_id": 3244388, "pref_name": "BENZENEETHANOL, 4-NITRO-, ACETATE (ESTER)", "inchikey": "PZCUSZBIRGTJPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO4/c1-8(12)15-7-6-9-2-4-10(5-3-9)11(13)14/h2-5H,6-7H2,1H3", "smiles": "CC(=O)OCCc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3217415, "pref_name": "TRICHODESMINE", "inchikey": "SOODLZHDDSGRKL-FOOXYVKASA-N", "inchi": "InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1", "smiles": "CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O"}, {"compound_id": 3248014, "pref_name": "3,14-DIHYDROXYCARDA-4,20(22)-DIENOLIDE (CANARIGENIN)", "inchikey": "UVVGWNHIKZRQLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11-12,16-19,24,26H,3-10,13H2,1-2H3", "smiles": "C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O"}, {"compound_id": 3198209, "pref_name": "NORNEO SILDENAFIL", "inchikey": "LOJSLWNUHMOFAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N5O4S/c1-4-9-17-19-20(26(3)25-17)22(28)24-21(23-19)16-14-15(10-11-18(16)31-5-2)32(29,30)27-12-7-6-8-13-27/h10-11,14H,4-9,12-13H2,1-3H3,(H,23,24,28)", "smiles": "CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCCCC1"}, {"compound_id": 3435174, "pref_name": "4-(5-FLUORO-2-NITROPHENYL)-2-NITROTHIOPHENE", "inchikey": "WFEJTZCKNNMJDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5FN2O4S/c11-7-1-2-9(12(14)15)8(4-7)6-3-10(13(16)17)18-5-6/h1-5H", "smiles": "[O-][N+](=O)c1cc(cs1)c2cc(F)ccc2[N+](=O)[O-]"}, {"compound_id": 3254560, "pref_name": "(Z,Z)-DIBUTYLBIS[[4-(CYCLOHEXYLOXY)-1,4-DIOXOALLYL]OXY]STANNANE", "inchikey": "WBYOSZYSBZQGDJ-KUAKSMGGSA-L", "inchi": "InChI=1S/2C10H14O4.2C4H9.Sn/c2*11-9(12)6-7-10(13)14-8-4-2-1-3-5-8;2*1-3-4-2;/h2*6-8H,1-5H2,(H,11,12);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*7-6-;;;", "smiles": "CCCC[Sn](|[O]C(=O)C=C/C(=O)OC1CCCCC1)(|[O]C(=O)C=C/C(=O)OC2CCCCC2)CCCC"}, {"compound_id": 3430696, "pref_name": "3-(2-(4-FLUOROPHENYL)-2-(METHOXYIMINO)ETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "TYEWAGBBULCXAV-QOMWVZHYSA-N", "inchi": "InChI=1S/C24H18FNO4/c1-28-26-20(16-11-13-18(25)14-12-16)15-29-24-22(27)19-9-5-6-10-21(19)30-23(24)17-7-3-2-4-8-17/h2-14H,15H2,1H3/b26-20-", "smiles": "CO\\N=C(\\COC1=C(Oc2ccccc2C1=O)c3ccccc3)/c4ccc(F)cc4"}, {"compound_id": 3209201, "pref_name": "LOMEGUATRIB", "inchikey": "JUJPKFNFCWJBCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrN5OS/c11-5-1-6(18-3-5)2-17-9-7-8(14-4-13-7)15-10(12)16-9/h1,3-4H,2H2,(H3,12,13,14,15,16)", "smiles": "Nc1nc(OCc2scc(Br)c2)c3[nH]cnc3n1"}, {"compound_id": 3435033, "pref_name": "N-(N-ACETYL-N'-NITRO-N-((TETRAHYDROFURAN-3-YL)METHYL)CARBAMIMIDOYL)-N-METHYLACETAMIDE ", "inchikey": "JNNXMNBCQLKFOB-VAWYXSNFSA-N", "inchi": "InChI=1S/C11H18N4O5/c1-8(16)13(3)11(12-15(18)19)14(9(2)17)6-10-4-5-20-7-10/h10H,4-7H2,1-3H3/b12-11+", "smiles": "CN(C(=O)C)\\C(=N/[N+](=O)[O-])\\N(CC1CCOC1)C(=O)C"}, {"compound_id": 3194874, "pref_name": "STA-9DC", "inchikey": "QALHLGWPOKDSAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30O7S/c22-20(23)7-5-3-1-2-4-6-15-8-9-16(10-13-21(24)25)18-12-11-17(14-19(15)18)29(26,27)28/h11-12,14-16H,1-10,13H2,(H,22,23)(H,24,25)(H,26,27,28)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCC(=O)O)CCCCCCCC(=O)O"}, {"compound_id": 3203580, "pref_name": "(CYCLOHEX-1-EN-1-YL)(4-METHOXYPHENYL)ACETIC ACID", "inchikey": "QSIOKMFRNDBUFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O3/c1-18-13-9-7-12(8-10-13)14(15(16)17)11-5-3-2-4-6-11/h5,7-10,14H,2-4,6H2,1H3,(H,16,17)", "smiles": "COC1=CC=C(C=C1)C(C(O)=O)C1=CCCCC1"}, {"compound_id": 3243921, "pref_name": "RO 48-8071", "inchikey": "CMYCCJYVZIMDFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3", "smiles": "CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C"}, {"compound_id": 3242034, "pref_name": "PHOSPHONIC ACID, OCTYL-, MONOETHYL ESTER, POTASSIUM SALT", "inchikey": "YZLKHJOLQACLBS-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H23O3P/c1-3-5-6-7-8-9-10-14(11,12)13-4-2/h3-10H2,1-2H3,(H,11,12)", "smiles": "[K+].CCCCCCCCP(=O)([O-])OCC"}, {"compound_id": 3445417, "pref_name": "17-OXIMINO-5-ANDROSTEN-3BETA-YL 4-METHOXYBENZOATE", "inchikey": "FCJSOOJOXAMLEA-IUPGVIDCSA-N", "inchi": "InChI=1S/C27H35NO4/c1-26-14-12-20(32-25(29)17-4-7-19(31-3)8-5-17)16-18(26)6-9-21-22-10-11-24(28-30)27(22,2)15-13-23(21)26/h4-8,20-23,30H,9-16H2,1-3H3/b28-24+/t20-,21-,22-,23-,26-,27-/m0/s1", "smiles": "COc1ccc(cc1)C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC/C/5=N\\O)[C@@H]4CC=C3C2"}, {"compound_id": 3430837, "pref_name": "6-HYDROXYLUTEOLIN", "inchikey": "VYAKIUWQLHRZGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H", "smiles": "Oc1ccc(cc1O)C2=CC(=O)c3c(O)c(O)c(O)cc3O2"}, {"compound_id": 3239638, "pref_name": "2-(PIPERAZIN-1-YL)PYRIMIDIN-5-OL", "inchikey": "QLKRAKYZQCJDSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N4O/c13-7-5-10-8(11-6-7)12-3-1-9-2-4-12/h5-6,9,13H,1-4H2", "smiles": "C1CN(CCN1)c1ncc(cn1)O"}, {"compound_id": 3216094, "pref_name": "4-[(4-PROPYLPHENOXY)CARBONYL]PHENYL 4-PROPYLBENZOATE", "inchikey": "OLSLCYYEGDARJR-UHFFFAOYSA-N", "inchi": "InChI=1/C26H26O4/c1-3-5-19-7-11-21(12-8-19)25(27)30-24-17-13-22(14-18-24)26(28)29-23-15-9-20(6-4-2)10-16-23/h7-18H,3-6H2,1-2H3", "smiles": "O=C(OC1=CC=C(C=C1)CCC)C2=CC=C(OC(=O)C3=CC=C(C=C3)CCC)C=C2"}, {"compound_id": 3454291, "pref_name": "1-MERCAPTO-9-METHOXY-3,9-DIOXONONAN-2-AMINIUM CHLORIDE", "inchikey": "MVLBJZGOOUVBRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO3S.ClH/c1-14-10(13)6-4-2-3-5-9(12)8(11)7-15;/h8,15H,2-7,11H2,1H3;1H", "smiles": "Cl.COC(=O)CCCCCC(=O)C(N)CS"}, {"compound_id": 2126322, "pref_name": "CORDYCEPIN", "inchikey": "OFEZSBMBBKLLBJ-BAJZRUMYSA-N", "inchi": "InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O"}, {"compound_id": 2127061, "pref_name": "ISAVUCONAZOLE", "inchikey": "DDFOUSQFMYRUQK-RCDICMHDSA-N", "inchi": "InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1", "smiles": "C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F"}, {"compound_id": 2322217, "pref_name": "METHACYCLINE", "inchikey": "MHIGBKBJSQVXNH-IWVLMIASSA-N", "inchi": "InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1", "smiles": "C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12"}, {"compound_id": 3214679, "pref_name": "5-[5-(HEXAHYDRO-4,6-DIOXO-2-THIOXO-5-PYRIMIDINYL)PENTA-2,4-DIENYLIDENE]DIHYDRO-2-THIOXOPYRIMIDINE-4,6(1H,5H)-DIONE, MONOSODIUM SALT", "inchikey": "YRBUWXHHQYZPHT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10N4O4S2.Na/c18-8-6(9(19)15-12(22)14-8)4-2-1-3-5-7-10(20)16-13(23)17-11(7)21;/h1-6H,(H2,14,15,18,19,22)(H2,16,17,20,21,23);/q;+1", "smiles": "[Na+].O=C1NC(=S)NC(=O)C1=CC=CC=CC2C(=O)NC(=S)NC2=O"}, {"compound_id": 3230336, "pref_name": "WARFARIN 8-O-GLUCURONIDE", "inchikey": "CFVGBYFDDKYFMF-JAGVPYGBSA-N", "inchi": "InChI=1S/C25H24O11/c1-11(26)10-14(12-6-3-2-4-7-12)16-17(27)13-8-5-9-15(21(13)35-24(16)33)34-25-20(30)18(28)19(29)22(36-25)23(31)32/h2-9,14,18-20,22,25,27-30H,10H2,1H3,(H,31,32)/t14?,18-,19-,20+,22-,25+/m0/s1", "smiles": "CC(=O)CC(c1ccccc1)c1c(c2cccc(c2oc1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3454050, "pref_name": "N-(3,5-DICHLORO-4-(ETHYLTHIO)PHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "FLCSRWBWCAUOMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14Cl2N2OS/c1-3-16-15-7-14-8-5-9(12)11(17-4-2)10(13)6-8/h5-7H,3-4H2,1-2H3,(H,14,15)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(SCC)c(Cl)c1"}, {"compound_id": 3250630, "pref_name": "1,2-DICHLOROBENZENE", "inchikey": "RFFLAFLAYFXFSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H", "smiles": "Clc1ccccc1Cl"}, {"compound_id": 3234050, "pref_name": "TRANS-1,4-BIS(2-CHLOROBENZAMINOMETHYL)CYCLOHEXANE DIHYDROCHLORIDE", "inchikey": "RZRPZWGIOOZIBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28Cl2N2/c23-21-7-3-1-5-19(21)15-25-13-17-9-11-18(12-10-17)14-26-16-20-6-2-4-8-22(20)24/h1-8,17-18,25-26H,9-16H2", "smiles": "[H+].[H+].[Cl-].[Cl-].Clc1ccccc1CNCC2CCC(CC2)CNCc3ccccc3Cl"}, {"compound_id": 2320906, "pref_name": "GIRIPLADIB", "inchikey": "NHHBNHIPCSPSHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H36ClF3N2O4S/c42-33-22-23-37-35(26-33)34(16-9-10-28-18-20-31(21-19-28)40(48)49)38(47(37)39(29-11-3-1-4-12-29)30-13-5-2-6-14-30)24-25-46-52(50,51)27-32-15-7-8-17-36(32)41(43,44)45/h1-8,11-15,17-23,26,39,46H,9-10,16,24-25,27H2,(H,48,49)", "smiles": "O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3C(F)(F)F)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1"}, {"compound_id": 3239150, "pref_name": "DI-TERT-PENTYL DISULPHIDE", "inchikey": "OGTZMPFMCIZSIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22S2/c1-7-9(3,4)11-12-10(5,6)8-2/h7-8H2,1-6H3", "smiles": "CCC(C)(C)SSC(C)(C)CC"}, {"compound_id": 3253903, "pref_name": "3-[1-ETHYL-1,2,3,4-TETRAHYDRO-6-QUINOLYL)METHYLENE]-2,3-DIHYDRO-4H-1-BENZOPYRAN-4-ONE", "inchikey": "FSVYQLFYLOIGTE-LGMDPLHJSA-N", "inchi": "InChI=1S/C21H21NO2/c1-2-22-11-5-6-16-12-15(9-10-19(16)22)13-17-14-24-20-8-4-3-7-18(20)21(17)23/h3-4,7-10,12-13H,2,5-6,11,14H2,1H3/b17-13-", "smiles": "CCN1CCCc2cc(ccc12)/C=C3/COc4ccccc4C3=O"}, {"compound_id": 3196040, "pref_name": "2,3,5,6-TETRACHLORO-P-XYLENE-ALPHA,ALPHA-DIOL", "inchikey": "VUQMHVFWBWRJSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl4O2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11/h13-14H,1-2H2", "smiles": "OCc1c(Cl)c(Cl)c(CO)c(Cl)c1Cl"}, {"compound_id": 3456301, "pref_name": "3-(2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANAMIDO)PROPANOIC ACID", "inchikey": "OKWBMVBIXPUEDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O5/c1-10(16(24)20-7-6-15(22)23)25-12-2-4-13(5-3-12)26-17-14(19)8-11(18)9-21-17/h2-5,8-10H,6-7H2,1H3,(H,20,24)(H,22,23)", "smiles": "CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)NCCC(=O)O"}, {"compound_id": 3434631, "pref_name": "(2R,3R,4R,5R)-2-(ACETOXYMETHYL)-5-(3-(4-METHOXYPHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-3,4-DIYL DIACETATE", "inchikey": "NXPDYZSEQBQIOQ-NCXUSEDFSA-N", "inchi": "InChI=1S/C20H23N3O10Se/c1-11(24)30-9-16-17(31-12(2)25)18(32-13(3)26)19(33-16)23-10-21-20(22-23)34(27,28)15-7-5-14(29-4)6-8-15/h5-8,10,16-19H,9H2,1-4H3/t16-,17-,18-,19-/m1/s1", "smiles": "COc1ccc(cc1)[Se](=O)(=O)c2ncn(n2)[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H]3OC(=O)C"}, {"compound_id": 3245444, "pref_name": "CYCLOPENTANECARBALDEHYDE", "inchikey": "VELDYOPRLMJFIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c7-5-6-3-1-2-4-6/h5-6H,1-4H2", "smiles": "O=CC1CCCC1"}, {"compound_id": 3217325, "pref_name": "N-[4-[[(4-CHLORO-3-NITROPHENYL)SULPHONYL]AMINO]PHENYL]ACETAMIDE", "inchikey": "FAGBGCWSFWSOHI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12ClN3O5S/c1-9(19)16-10-2-4-11(5-3-10)17-24(22,23)12-6-7-13(15)14(8-12)18(20)21/h2-8,17H,1H3,(H,16,19)", "smiles": "O=C(NC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(Cl)C(=C2)[N+](=O)[O-])C"}, {"compound_id": 3249674, "pref_name": "N,N'-NAPHTHALENE-1,5-DIYLBIS[3-HYDROXY-4-[(2-METHOXY-4-NITROPHENYL)AZO]NAPHTHALENE-2-CARBOXAMIDE]", "inchikey": "PLXWSHOTKFJRMU-UHFFFAOYSA-N", "inchi": "InChI=1/C46H32N8O10/c1-63-39-23-27(53(59)60)17-19-37(39)49-51-41-29-11-5-3-9-25(29)21-33(43(41)55)45(57)47-35-15-7-14-32-31(35)13-8-16-36(32)48-46(58)34-22-26-10-4-6-12-30(26)42(44(34)56)52-50-38-20-18-28(54(61)62)24-40(38)64-2/h3-24,55-56H,1-2H3,(H,47,57)(H,48,58)", "smiles": "O=C(NC1=CC=CC=2C(=CC=CC12)NC(=O)C3=CC=4C=CC=CC4C(N=NC5=CC=C(C=C5OC)[N+](=O)[O-])=C3O)C6=CC=7C=CC=CC7C(N=NC8=CC=C(C=C8OC)[N+](=O)[O-])=C6O"}, {"compound_id": 3195953, "pref_name": "PEREIRINE", "inchikey": "FAQGZHFLASTWAV-IHLKXGHLSA-N", "inchi": "InChI=1/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3", "smiles": "OCC1C2NC=3C=CC=CC3C42CCN5CC(CC)C1CC54"}, {"compound_id": 2320343, "pref_name": "COH-29", "inchikey": "LGGDLPSXAGQFSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N2O5S/c25-15-8-6-13(10-17(15)27)19-20(12-4-2-1-3-5-12)30-22(23-19)24-21(29)14-7-9-16(26)18(28)11-14/h1-11,25-28H,(H,23,24,29)", "smiles": "O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1"}, {"compound_id": 3123100, "pref_name": "KA-2507", "inchikey": "LXHMTDHBMRZSHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N6O2/c23-16(21-24)13-3-1-12(2-4-13)11-22(14-9-17-5-7-19-14)15-10-18-6-8-20-15/h1-10,24H,11H2,(H,21,23)", "smiles": "O=C(NO)c1ccc(CN(c2cnccn2)c2cnccn2)cc1"}, {"compound_id": 3220602, "pref_name": "1,2-DIBROMO-3-CHLOROPROPANE", "inchikey": "WBEJYOJJBDISQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2", "smiles": "ClCC(Br)CBr"}, {"compound_id": 3445367, "pref_name": "1,6-DIHYDROXY-HEXANE-BIS-PALMITOYL ESTER", "inchikey": "IBYKYYZAEVHVLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-37(39)41-35-31-27-28-32-36-42-38(40)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3207268, "pref_name": "2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHYL ACRYLATE", "inchikey": "WPDXVLVDHUDHPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O5/c1-3-11(12)16-10-9-15-8-7-14-6-5-13-4-2/h3H,1,4-10H2,2H3", "smiles": "CCOCCOCCOCCOC(=O)C=C"}, {"compound_id": 3200288, "pref_name": "TAFLUPROST", "inchikey": "WSNODXPBBALQOF-VEJSHDCNSA-N", "inchi": "InChI=InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3+,15-14+", "smiles": "CCC(C)OC(=O)CCC/C=C\\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/C(COC2=CC=CC=C2)(F)F)O)O"}, {"compound_id": 3251399, "pref_name": "BENZAMIDE, N,N-DIETHYL-4-METHYL-", "inchikey": "PUZORFQMRDHKBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3", "smiles": "c1cc(C)ccc1C(=O)N(CC)CC"}, {"compound_id": 3262371, "pref_name": "N-[2-(DIETHYLAMINO)ETHYL]-2-METHOXY-4-NITROBENZAMIDE MONOHYDROCHLORIDE", "inchikey": "JNMIIFCQCUVHIE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21N3O4.ClH/c1-4-16(5-2)9-8-15-14(18)12-7-6-11(17(19)20)10-13(12)21-3;/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,18);1H", "smiles": "Cl.O=C(NCCN(CC)CC)C1=CC=C(C=C1OC)[N+](=O)[O-]"}, {"compound_id": 3253422, "pref_name": "DODECYLTRIPHENYLPHOSPHONIUM BROMIDE", "inchikey": "NSIFOGPAKNSGNW-UHFFFAOYSA-M", "inchi": "InChI=1/C30H40P.BrH/c1-2-3-4-5-6-7-8-9-10-20-27-31(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30;/h11-19,21-26H,2-10,20,27H2,1H3;1H/q+1;/p-1", "smiles": "[Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCCCCCCCCCC"}, {"compound_id": 3243461, "pref_name": "38-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36-DODECAOXAOCTATRIACONTYL OCTANOATE", "inchikey": "BUDJPZQIPOMXID-UHFFFAOYSA-N", "smiles": "CCCCCCCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)=O"}, {"compound_id": 2319789, "pref_name": "ELOCALCITOL", "inchikey": "XDBOQJCMEXOPMU-BAHYQGKPSA-N", "inchi": "InChI=1S/C29H44O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h8,12-14,17,20,24,26-27,30-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26?,27-,28+/m0/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(CC)CC)=CCC23)C[C@@H](O)C[C@@H]1O"}, {"compound_id": 2125857, "pref_name": "ASUNAPREVIR", "inchikey": "XRWSZZJLZRKHHD-WVWIJVSJSA-N", "inchi": "InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1", "smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1"}, {"compound_id": 3234860, "pref_name": "1-CHLORODECANE", "inchikey": "ZTEHOZMYMCEYRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21Cl/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3", "smiles": "CCCCCCCCCCCl"}, {"compound_id": 3123089, "pref_name": "EZM-0414", "inchikey": "PGNLXEBQMQHFNK-SJORKVTESA-N", "inchi": "InChI=1S/C22H29FN4O2/c1-14-6-7-19(23)18-13-20(25-21(14)18)22(29)24-16-4-3-5-17(12-16)27-10-8-26(9-11-27)15(2)28/h6-7,13,16-17,25H,3-5,8-12H2,1-2H3,(H,24,29)/t16-,17+/m1/s1", "smiles": "CC(=O)N1CCN([C@H]2CCC[C@@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)CC1"}, {"compound_id": 3435040, "pref_name": "1-METHYL-3-((4-METHYLTETRAHYDROFURAN-3-YL)METHYL)-2-NITROGUANIDINE ", "inchikey": "MNJNAEYVSCZHFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N4O3/c1-6-4-15-5-7(6)3-10-8(9-2)11-12(13)14/h6-7H,3-5H2,1-2H3,(H2,9,10,11)", "smiles": "CN\\C(=N/[N+](=O)[O-])\\NCC1COCC1C"}, {"compound_id": 3220323, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[[2-CHLORO-5-[[(2,4,5-TRICHLOROPHENYL)AMINO]CARBONYL]PHENYL]AZO]-3-HYDROXY-N-1-NAPHTHALENYL-", "inchikey": "JMKYXIXWWSRPBF-UHFFFAOYSA-N", "inchi": "InChI=1/C34H20Cl4N4O3/c35-24-13-12-20(33(44)40-29-17-26(37)25(36)16-27(29)38)15-30(24)41-42-31-22-10-4-2-7-19(22)14-23(32(31)43)34(45)39-28-11-5-8-18-6-1-3-9-21(18)28/h1-17,43H,(H,39,45)(H,40,44)", "smiles": "O=C(NC1=CC(Cl)=C(Cl)C=C1Cl)C2=CC=C(Cl)C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC=CC=6C=CC=CC65)=C2"}, {"compound_id": 3457892, "pref_name": "2-[4,5-DIMETHYL-1-(PHENYLAMINO)-1H-IMIDAZOL-2-YLTHIO]-N-(THIAZOL-2-YL)ACETAMIDE", "inchikey": "ADBMNZGSZCQLNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N5OS2/c1-11-12(2)21(20-13-6-4-3-5-7-13)16(18-11)24-10-14(22)19-15-17-8-9-23-15/h3-9,20H,10H2,1-2H3,(H,17,19,22)", "smiles": "Cc1nc(SCC(=O)Nc2nccs2)n(Nc3ccccc3)c1C"}, {"compound_id": 3203678, "pref_name": "ISOBAVACHALCONE", "inchikey": "DUWPGRAKHMEPCM-IZZDOVSWSA-N", "inchi": "InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+", "smiles": "CC(C)=CCc1c(O)ccc(c1O)C(=O)/C=C/c2ccc(O)cc2"}, {"compound_id": 3237608, "pref_name": "(-)-SCOULERINE", "inchikey": "KNWVMRVOBAFFMH-HNNXBMFYSA-N", "smiles": "COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O"}, {"compound_id": 3212832, "pref_name": "4-TERT-BUTYL-2-CYCLOHEXYLPHENOL", "inchikey": "PDFWQXMLRLJXAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O/c1-16(2,3)13-9-10-15(17)14(11-13)12-7-5-4-6-8-12/h9-12,17H,4-8H2,1-3H3", "smiles": "CC(C)(C)c1cc(C2CCCCC2)c(O)cc1"}, {"compound_id": 3198812, "pref_name": "(6R-TRANS)-3-(ACETOXYMETHYL)-7-[(4-CHLORO-1,3-DIOXOBUTYL)AMINO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "IKRWLWZYTNQCOD-GWCFXTLKSA-N", "inchi": "InChI=1/C14H15ClN2O7S/c1-6(18)24-4-7-5-25-13-10(16-9(20)2-8(19)3-15)12(21)17(13)11(7)14(22)23/h10,13H,2-5H2,1H3,(H,16,20)(H,22,23)", "smiles": "O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)CC(=O)CCl"}, {"compound_id": 3440186, "pref_name": "METHYL N-(1-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)-3-(2,6-DIFLUOROBENZOYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "YQVCBZHMMPGFCN-ORBVJSQLSA-N", "inchi": "InChI=1S/C20H16ClF5N4O4S2/c1-10(35-3)28-34-19(33)29(2)36-30(11-7-8-13(21)12(9-11)20(24,25)26)18(32)27-17(31)16-14(22)5-4-6-15(16)23/h4-9H,1-3H3,(H,27,31,32)/b28-10+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(Cl)c(c2)C(F)(F)F)\\C"}, {"compound_id": 3456322, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-PHENOXY-5-(TRIFLUOROMETHYL)PHENYL)ACETAMIDE", "inchikey": "IMQRTKFUGQAPMD-PXLXIMEGSA-N", "inchi": "InChI=1S/C17H15F3N2O3/c1-21-16(23)15(22-24-2)13-10-11(17(18,19)20)8-9-14(13)25-12-6-4-3-5-7-12/h3-10H,1-2H3,(H,21,23)/b22-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1cc(ccc1Oc2ccccc2)C(F)(F)F"}, {"compound_id": 3430794, "pref_name": "N-(4-METHOXYPHENYL)-2-(5-NITRO-2-OXO-1,2-DIHYDRO-3HINDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE ", "inchikey": "XZCDEJOUGGFBTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N5O4S/c1-25-11-5-2-9(3-6-11)17-16(26)20-19-14-12-8-10(21(23)24)4-7-13(12)18-15(14)22/h2-8H,1H3,(H2,17,20,26)(H,18,19,22)", "smiles": "COc1ccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccc(cc23)[N+](=O)[O-])cc1"}, {"compound_id": 3230222, "pref_name": "BUTANOIC ACID, 4,4'-DIOXYBIS[4-OXO-", "inchikey": "MKTOIPPVFPJEQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O8/c9-5(10)1-3-7(13)15-16-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)", "smiles": "OC(=O)CCC(=O)OOC(=O)CCC(=O)O"}, {"compound_id": 3195558, "pref_name": "METHYL 3-CYANO-2-METHYLPROPIONATE", "inchikey": 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"(+)-THETA-CYPERMETHRIN", "inchikey": "KAATUXNTWXVJKI-GGPKGHCWSA-N", "inchi": "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m1/s1", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1"}, {"compound_id": 3219539, "pref_name": "(Z,Z)-TRIDECA-7,11-DIEN-1-YL ACETATE", "inchikey": "NHWLOHOBCVRYFC-KPDBFRNYSA-N", "inchi": "InChI=1/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-4,7-8H,5-6,9-14H2,1-2H3", "smiles": "O=C(OCCCCCCC=CCCC=CC)C"}, {"compound_id": 3241878, "pref_name": "CYCLOHEXYLPHENYLACETONITRILE", "inchikey": "IZSWBXTYTALSOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-10H2", "smiles": "N#CC(C=1C=CC=CC1)C2CCCCC2"}, {"compound_id": 3232442, "pref_name": "BENZENEPROPANOIC ACID, 3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXY-, 1-[2-[3-[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]-1-OXOPROPOXY]ETHYL]-2,2,6,6-TETRAMETHYL-4-PIPERIDINYL ESTER", "inchikey": "SKMNWICOBCDSSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H71NO6/c1-40(2,3)32-23-29(24-33(38(32)49)41(4,5)6)17-19-36(47)51-22-21-46-44(13,14)27-31(28-45(46,15)16)52-37(48)20-18-30-25-34(42(7,8)9)39(50)35(26-30)43(10,11)12/h23-26,31,49-50H,17-22,27-28H2,1-16H3", "smiles": "CC(C)(C)c1cc(CCC(=O)OCCN2C(C)(C)CC(CC2(C)C)OC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C"}, {"compound_id": 3255206, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2-CHLORO-", "inchikey": "QQOBTPNGSQEDAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClNO2/c15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,16H2", "smiles": "Nc1c(Cl)ccc2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 2319786, "pref_name": "VERCIRNON SODIUM", "inchikey": "RWWYDQSZJIFTES-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H21ClN2O4S.Na/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15;/h4-14H,1-3H3,(H,24,26);/q;+1/p-1", "smiles": "CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1.[Na+]"}, {"compound_id": 3224200, "pref_name": "2-(2-FURYL)ETHANAMINE", "inchikey": "ZQSLNSHMUQXSQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO/c7-4-3-6-2-1-5-8-6/h1-2,5H,3-4,7H2", "smiles": "[NH3+]CCc1occc1"}, {"compound_id": 3212220, "pref_name": "PHENOL, 2,4-BIS(1,1-DIMETHYLETHYL)-6-IODO-", "inchikey": "XAKFDUNVLYZUFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21IO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,1-6H3", "smiles": "CC(C)(C)C1=CC(=C(O)C(I)=C1)C(C)(C)C"}, {"compound_id": 3458268, "pref_name": "2-(2-CHLOROBENZYLIDENE)-N-[3-(PYRIDIN-4-YL)-5-SULFANYL-4H-1,2,4-TRIAZOL-4-YL]HYDRAZINE CARBOTHIOAMIDE", "inchikey": "ZFBHZWSRZMSJEI-GIJQJNRQSA-N", "inchi": "InChI=1S/C15H12ClN7S2/c16-12-4-2-1-3-11(12)9-18-20-14(24)22-23-13(19-21-15(23)25)10-5-7-17-8-6-10/h1-9H,(H,21,25)(H2,20,22,24)/b18-9+", "smiles": "Sc1nnc(c2ccncc2)n1NC(=S)N\\N=C\\c3ccccc3Cl"}, {"compound_id": 2128004, "pref_name": "REBAMIPIDE", "inchikey": "ALLWOAVDORUJLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)", "smiles": "O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1"}, {"compound_id": 3213687, "pref_name": "4-METHOXYMETHYLPYRIDOXINE", "inchikey": "SVINQHQHARVZFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3", "smiles": "COCC1=C(O)C(C)=NC=C1CO"}, {"compound_id": 3441284, "pref_name": "2-(3-AMINO-4-CHLOROPHENYL)-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "HIMZITIQHUOOAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN2O/c15-12-6-5-10(7-13(12)16)17-8-9-3-1-2-4-11(9)14(17)18/h5-7H,1-4,8,16H2", "smiles": "Nc1cc(ccc1Cl)N2CC3=C(CCCC3)C2=O"}, {"compound_id": 2320464, "pref_name": "SACCHARIN", "inchikey": "CVHZOJJKTDOEJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)", "smiles": "O=C1NS(=O)(=O)c2ccccc21"}, {"compound_id": 3434305, "pref_name": "(Z)-13-(2-(4-CHLORO-2-METHYLPHENOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "ZIYBTEMPVFGHEJ-QLYXXIJNSA-N", "inchi": "InChI=1S/C24H34ClNO5/c1-19-17-20(25)14-15-22(19)30-18-24(28)31-26-21-11-8-6-4-2-3-5-7-9-13-23(27)29-16-10-12-21/h14-15,17H,2-13,16,18H2,1H3/b26-21-", "smiles": "Cc1cc(Cl)ccc1OCC(=O)O\\N=C/2\\CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3451727, "pref_name": "PROPYL 6-METHYL-4-(THIOPHEN-2-YL)-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "HGDPFBKHWAPMCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O2S2/c1-3-6-17-12(16)10-8(2)14-13(18)15-11(10)9-5-4-7-19-9/h4-5,7,11H,3,6H2,1-2H3,(H2,14,15,18)", "smiles": "CCCOC(=O)C1=C(C)NC(=S)NC1c2cccs2"}, {"compound_id": 3434750, "pref_name": "[3-(2,2-DIMETHYL-2H-CHROMEN-6-YL)PROPYL]ISOPROPYLAMINE HYDROCHLORIDE", "inchikey": "SVDYPTNAWURHNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO.ClH/c1-13(2)18-11-5-6-14-7-8-16-15(12-14)9-10-17(3,4)19-16;/h7-10,12-13,18H,5-6,11H2,1-4H3;1H", "smiles": "Cl.CC(C)NCCCc1ccc2OC(C)(C)C=Cc2c1"}, {"compound_id": 3240638, "pref_name": "BENZENEPROPANOL, 4-(1,1-DIMETHYLETHYL)-.BETA.-METHYL-", "inchikey": "SJMDLCVBSNYMMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,11,15H,9-10H2,1-4H3", "smiles": "CC(CO)Cc1ccc(cc1)C(C)(C)C"}, {"compound_id": 3196361, "pref_name": "N-DESMETHYLZOLMITRIPTAN", "inchikey": "QGGCHSMZXKNGCK-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m0/s1", "smiles": "CNCCc1c[nH]c2ccc(C[C@H]3COC(=N3)O)cc12"}, {"compound_id": 3442813, "pref_name": "ETHYL 2-((2-HYDROXYNAPHTHALEN-1-YL)METHYLENEAMINO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE", "inchikey": "FARFZLRGHSZJQP-YDZHTSKRSA-N", "inchi": "InChI=1S/C22H21NO3S/c1-2-26-22(25)20-16-9-5-6-10-19(16)27-21(20)23-13-17-15-8-4-3-7-14(15)11-12-18(17)24/h3-4,7-8,11-13,24H,2,5-6,9-10H2,1H3/b23-13+", "smiles": "CCOC(=O)c1c2CCCCc2sc1\\N=C\\c3c(O)ccc4ccccc34"}, {"compound_id": 3455232, "pref_name": "N-(1-((5-BROMO-6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "SYMPEVQAJKXDTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrClN5O2/c10-7-3-6(4-13-8(7)11)5-15-2-1-12-9(15)14-16(17)18/h3-4H,1-2,5H2,(H,12,14)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1Cc2cnc(Cl)c(Br)c2"}, {"compound_id": 3250418, "pref_name": "ETHYL O-TOLUENESULPHONATE", "inchikey": "LQCJGDKXBVRTKR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O3S/c1-3-12-13(10,11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3", "smiles": "O=S(=O)(OCC)C=1C=CC=CC1C"}, {"compound_id": 3203402, "pref_name": "ESTRADIOL DIUNDECANOATE", "inchikey": "PWQIMJUJIMPDSQ-OBRFQGJBSA-N", "inchi": "InChI=1/C40H64O4/c1-4-6-8-10-12-14-16-18-20-38(41)43-32-23-25-33-31(30-32)22-24-35-34(33)28-29-40(3)36(35)26-27-37(40)44-39(42)21-19-17-15-13-11-9-7-5-2/h23,25,30,34-37H,4-22,24,26-29H2,1-3H3", "smiles": "O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(OC(=O)CCCCCCCCCC)CCC34)CCCCCCCCCC"}, {"compound_id": 3460792, "pref_name": "2-[4-(5-MERCAPTO-[1,3,4]OXADIAZOL-2-YL)PHENYL]-5-METHYL-4-[(THIAZOL-4-YLMETHYLENE)-AMINO]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE", "inchikey": "DTDOOUIZMNATRP-UBKPWBPPSA-N", "inchi": "InChI=1S/C15H11N7O2S2/c1-9-20-22(15(23)21(9)17-6-11-7-26-8-16-11)12-4-2-10(3-5-12)13-18-19-14(25)24-13/h2-8H,1H3,(H,19,25)/b17-6+", "smiles": "CC1=NN(C(=O)N1\\N=C\\c2cscn2)c3ccc(cc3)c4oc(S)nn4"}, {"compound_id": 3257483, "pref_name": "3-NITROCHALCONE", "inchikey": "SMFBODMWKWBFOK-MDZDMXLPSA-N", "inchi": "InChI=1/C15H11NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-11H", "smiles": "O=C(C=CC1=CC=CC(=C1)[N+](=O)[O-])C=2C=CC=CC2"}, {"compound_id": 3196846, "pref_name": "1H-INDOLE-7-CARBOXYLIC ACID", "inchikey": "IPDOBVFESNNYEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c11-9(12)7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,(H,11,12)", "smiles": "OC(=O)c1cccc2c1[nH]cc2"}, {"compound_id": 3458949, "pref_name": "2-(E)-(4-METHYLSULFONYL)BENZYLIDENE-6-(N-METHYL-N-PHENYLAMINOMETHYL)CYCLOHEXANONE", "inchikey": "TVZJUMYWGGPSML-OBGWFSINSA-N", "inchi": "InChI=1S/C22H25NO3S/c1-23(20-9-4-3-5-10-20)16-19-8-6-7-18(22(19)24)15-17-11-13-21(14-12-17)27(2,25)26/h3-5,9-15,19H,6-8,16H2,1-2H3/b18-15+", "smiles": "CN(CC1CCC\\C(=C/c2ccc(cc2)S(=O)(=O)C)\\C1=O)c3ccccc3"}, {"compound_id": 3228467, "pref_name": "TAMOXIFEN 4-O-SULFATE", "inchikey": "CFSXIBDXCWVFJR-OCEACIFDSA-N", "inchi": "InChI=1S/C26H29NO5S/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)32-33(28,29)30)21-10-14-23(15-11-21)31-19-18-27(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,29,30)/b26-25+", "smiles": "CC/C(=C(/c1ccc(cc1)OCCN(C)C)c1ccc(cc1)OS(=O)(=O)O)/c1ccccc1"}, {"compound_id": 3460021, "pref_name": "(2Z,4Z)-N-(3-CHLOROPHENYL)-8-METHOXY-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "IYUUAHXMBMGEBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN4OS/c1-24-15-5-6-16-11(8-15)7-12-10-20-23-18(25-17(12)22-16)21-14-4-2-3-13(19)9-14/h2-10H,1H3,(H,21,23)", "smiles": "COc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4cccc(Cl)c4"}, {"compound_id": 3220879, "pref_name": "(2S)-1-METHYL-1,2,3,6-TETRAHYDRO-2,3'-BIPYRIDINE", "inchikey": "ATWWUVUOWMJMTM-NSHDSACASA-N", "inchi": "InChI=1S/C11H14N2/c1-13-8-3-2-6-11(13)10-5-4-7-12-9-10/h2-5,7,9,11H,6,8H2,1H3/t11-/m0/s1", "smiles": "CN1CC=CC[C@H]1C1=CN=CC=C1"}, {"compound_id": 3206287, "pref_name": "ALBUTOIN", "inchikey": "RATGSRSDPNECNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2OS/c1-4-5-12-9(13)8(6-7(2)3)11-10(12)14/h4,7-8H,1,5-6H2,2-3H3,(H,11,14)", "smiles": "CC(C)CC1NC(=S)N(CC=C)C1=O"}, {"compound_id": 3198378, "pref_name": "PRORENOATE POTASSIUM", "inchikey": "OHZWNMVYJJTNKU-VAFIVCJBSA-N", "inchi": "InChI=1S/C23H32O4/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26)/t14-,15+,16+,17+,20-,21-,22+,23-/m1/s1", "smiles": "[K+].C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4CC[C@@]5(O)CCC([O-])=O"}, {"compound_id": 3200765, "pref_name": "1-(METHYLAMINO)-4-((1-METHYLETHYL)AMINO)ANTHRAQUINONE", "inchikey": "VPUMFVBIIVCLPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O2/c1-10(2)20-14-9-8-13(19-3)15-16(14)18(22)12-7-5-4-6-11(12)17(15)21/h4-10,19-20H,1-3H3", "smiles": "CNc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(C)C)cc1"}, {"compound_id": 3213800, "pref_name": "N-[2-[(2-HYDROXYETHYL)AMINO]ETHYL]OLEAMIDE", "inchikey": "NCMWZIWWCKZTJY-KTKRTIGZSA-N", "inchi": "InChI=1/C22H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-18-23-20-21-25/h9-10,23,25H,2-8,11-21H2,1H3,(H,24,26)", "smiles": "O=C(NCCNCCO)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3459713, "pref_name": "(E)-N'-BENZYLIDENE-2-(METHYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "ZZLORGIWFDJYOI-LICLKQGHSA-N", "inchi": "InChI=1S/C14H14N4O/c1-15-13-12(8-5-9-16-13)14(19)18-17-10-11-6-3-2-4-7-11/h2-10H,1H3,(H,15,16)(H,18,19)/b17-10+", "smiles": "CNc1ncccc1C(=O)N\\N=C\\c2ccccc2"}, {"compound_id": 3212695, "pref_name": "ETHYL 2-METHYL-4-OXOCYCLOHEX-2-ENECARBOXYLATE", "inchikey": "VLTANIMRIRCCOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h6,9H,3-5H2,1-2H3", "smiles": "O=C(OCC)C1C(=CC(=O)CC1)C"}, {"compound_id": 3254145, "pref_name": "PHOSPHONIC ACID, (HYDROXYMETHYL)-, DIETHYL ESTER", "inchikey": "RWIGWWBLTJLKMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13O4P/c1-3-8-10(7,5-6)9-4-2/h6H,3-5H2,1-2H3", "smiles": "CCOP(=O)(CO)OCC"}, {"compound_id": 3245224, "pref_name": "SWEP", "inchikey": "WOZQBERUBLYCEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)", "smiles": "COC(O)=Nc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3429535, "pref_name": "HALOXYFOP", "inchikey": "GOCUAJYOYBLQRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)", "smiles": "CC(Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(=O)O"}, {"compound_id": 3214296, "pref_name": "(Z)-1-(2,2-DIETHOXYETHOXY)HEX-3-ENE", "inchikey": "SXFMZKKBIUYSHF-FPLPWBNLSA-N", "inchi": "InChI=1/C12H24O3/c1-4-7-8-9-10-13-11-12(14-5-2)15-6-3/h7-8,12H,4-6,9-11H2,1-3H3", "smiles": "O(CCC=CCC)CC(OCC)OCC"}, {"compound_id": 3253655, "pref_name": "2:2 FLUOROTELOMER ALCOHOL", "inchikey": "JPMHUDBOKDBBLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5F5O/c5-3(6,1-2-10)4(7,8)9/h10H,1-2H2", "smiles": "OCCC(F)(F)C(F)(F)F"}, {"compound_id": 3200869, "pref_name": "PROPIONYLPROCAINAMIDE", "inchikey": "KFVINGKPXQSPNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25N3O2/c1-4-15(20)18-16(21)14-8-7-13(17)11-12(14)9-10-19(5-2)6-3/h7-8,11H,4-6,9-10,17H2,1-3H3,(H,18,20,21)", "smiles": "CCN(CC)CCc1cc(N)ccc1C(=O)NC(=O)CC"}, {"compound_id": 3441324, "pref_name": "N-(2,4-DIMETHYLPHENYLCARBAMOYL)-2-OXOCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "YMNHXFMQKVLTPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O4S/c1-10-7-8-12(11(2)9-10)16-15(19)17-22(20,21)14-6-4-3-5-13(14)18/h7-9,14H,3-6H2,1-2H3,(H2,16,17,19)", "smiles": "Cc1ccc(NC(=O)NS(=O)(=O)C2CCCCC2=O)c(C)c1"}, {"compound_id": 3248737, "pref_name": "2-(2-HYDROXYPROPAN-2-YL)-7-OXO-2,3-DIHYDRO-7H-FURO[3,2-G][1]BENZOPYRAN-9-YL HEXOPYRANOSIDE (RUTARIN)", "inchikey": "JWWFVRMFYKPZNE-VVIWCBLHSA-N", "inchi": "InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11+,13-,14+,15-,19+/m1/s1", "smiles": "CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O"}, {"compound_id": 3227248, "pref_name": "3-METHYLBUTYL HYDROGEN 2-BUTENEDIOATE", "inchikey": "BLXAXLZLJUWIGB-UHFFFAOYSA-N", "inchi": 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"InChI=1/C11H10ClN5/c12-7-1-4-11(15-6-7)17-16-10-3-2-8(13)5-9(10)14/h1-6H,13-14H2", "smiles": "ClC1=CN=C(N=NC2=CC=C(N)C=C2N)C=C1"}, {"compound_id": 3237952, "pref_name": "DAPHNETIN", "inchikey": "ATEFPOUAMCWAQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H", "smiles": "Oc1ccc2ccc(=O)oc2c1O"}, {"compound_id": 3208382, "pref_name": "2-PYRIDINEPROPANOL", "inchikey": "FVZXYJDGVYLMDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c10-7-3-5-8-4-1-2-6-9-8/h1-2,4,6,10H,3,5,7H2", "smiles": "OCCCc1ccccn1"}, {"compound_id": 3250540, "pref_name": "3-((3-(3-AMINOPHENYL)-1,3-DIOXOPROPYL)AMINO)-4-METHOXYBENZENESULPHONIC ACID", "inchikey": "HUWZJDFGTKZUCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O6S/c1-24-15-6-5-12(25(21,22)23)8-13(15)18-16(20)9-14(19)10-3-2-4-11(17)7-10/h2-8H,9,17H2,1H3,(H,18,20)(H,21,22,23)", "smiles": "COc1c(NC(=O)CC(=O)c2cc(N)ccc2)cc(cc1)S(=O)(=O)O"}, {"compound_id": 3209486, "pref_name": "(2-METHYL-1-PROPENYL)BENZENE", "inchikey": "BTOVVHWKPVSLBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-8H,1-2H3", "smiles": "CC(=Cc1ccccc1)C"}, {"compound_id": 2127571, "pref_name": "NOX-100", "inchikey": "PLQRBFAACWRSKF-LJTMIZJLSA-M", "inchi": "InChI=1S/C8H17NO5S2.Na/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10;/h4-7,10-14H,2-3H2,1H3,(H,15,16);/q;+1/p-1/t4-,5+,6+,7+;/m0./s1", "smiles": "CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-].[Na+]"}, {"compound_id": 2321198, "pref_name": "AZD-1480", "inchikey": "PDOQBOJDRPLBQU-QMMMGPOBSA-N", "inchi": "InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1", "smiles": "Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1"}, {"compound_id": 3223542, "pref_name": "3,5-DIFLUOROPHENYLACETIC ACID", "inchikey": "IGGNSAVLXJKCNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6F2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)", "smiles": "C1=C(C=C(C=C1F)F)CC(=O)O"}, {"compound_id": 3223018, "pref_name": "1,2,6,8-TETRACHLORODIBENZOFURAN", "inchikey": "KCVGVSIBBGIJNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-3-6-10-9(2-1-7(14)11(10)16)17-12(6)8(15)4-5/h1-4H", "smiles": "ClC1=CC(Cl)=C2OC3=CC=C(Cl)C(Cl)=C3C2=C1"}, {"compound_id": 3235168, "pref_name": "DL-GLUTAMIC ACID", "inchikey": "WHUUTDBJXJRKMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)", "smiles": "NC(CCC(O)=O)C(O)=O"}, {"compound_id": 3239516, "pref_name": "GLYCINE, N-[(BUTYLAMINO)CARBONYL]-", "inchikey": "KGWHMDCQVDMTNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O3/c1-2-3-4-8-7(12)9-5-6(10)11/h2-5H2,1H3,(H,10,11)(H2,8,9,12)", "smiles": "CCCCNC(=O)NCC(=O)[O-]"}, {"compound_id": 3233432, "pref_name": "2-AMINO-ALPHA-CARBOLINE", "inchikey": "FJTNLJLPLJDTRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)", "smiles": "c1ccc2c(c1)c1c([nH]2)nc(cc1)N"}, {"compound_id": 3223678, "pref_name": "N-BENZYLOXYCARBONYL-DL-ALANINE", "inchikey": "TYRGLVWXHJRKMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)", "smiles": "CC(NC(=O)OCc1ccccc1)C(O)=O"}, {"compound_id": 3197904, "pref_name": "PERFLUOROTETRACOSANE", "inchikey": "AXFFGMPNSZVEDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24F50/c25-1(26,3(29,30)5(33,34)7(37,38)9(41,42)11(45,46)13(49,50)15(53,54)17(57,58)19(61,62)21(65,66)23(69,70)71)2(27,28)4(31,32)6(35,36)8(39,40)10(43,44)12(47,48)14(51,52)16(55,56)18(59,60)20(63,64)22(67,68)24(72,73)74", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3453756, "pref_name": "4-CHLORO-1,3-DIMETHYL-N-(3-(TRIFLUOROMETHYL)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "DGEAIKBOVSRPOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClF3N3O/c1-8-11(15)12(21(2)20-8)13(22)19-7-9-4-3-5-10(6-9)14(16,17)18/h3-6H,7H2,1-2H3,(H,19,22)", "smiles": "Cc1nn(C)c(C(=O)NCc2cccc(c2)C(F)(F)F)c1Cl"}, {"compound_id": 3221801, "pref_name": "PHENOL, 2-(1,1-DIMETHYLETHYL)-3,6-DIMETHYL-", "inchikey": "PJDIFJZYWQETDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-8-6-7-9(2)11(13)10(8)12(3,4)5/h6-7,13H,1-5H3", "smiles": "Cc1ccc(C)c(c1O)C(C)(C)C"}, {"compound_id": 3250294, "pref_name": "METHYL 2-[[[4-(4-HYDROXY-4-METHYLPENTYL)-3-CYCLOHEXENYL]METHYLENE]AMINO]BENZOATE", "inchikey": "HNLBOCGUTPSUHX-UHFFFAOYSA-N", "inchi": "InChI=1/C21H29NO3/c1-21(2,24)14-6-7-16-10-12-17(13-11-16)15-22-19-9-5-4-8-18(19)20(23)25-3/h4-5,8-10,15,17,24H,6-7,11-14H2,1-3H3", "smiles": "COC(=O)c1ccccc1N=CC2CCC(=CC2)CCCC(C)(C)O"}, {"compound_id": 3251568, "pref_name": "3H-PYRAZOL-3-ONE, 5-[(5-AMINO-2-CHLOROPHENYL)AMINO]-2,4-DIHYDRO-2-(2,4,6-TRICHLOROPHENYL)-", "inchikey": "LDWDFXXBUGPHRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl4N4O/c16-7-3-10(18)15(11(19)4-7)23-14(24)6-13(22-23)21-12-5-8(20)1-2-9(12)17/h1-5H,6,20H2,(H,21,22)", "smiles": "Nc1ccc(Cl)c(NC2=NN(C(=O)C2)c2c(Cl)cc(Cl)cc2Cl)c1"}, {"compound_id": 3224756, "pref_name": "WARFARIN 6-O-GLUCURONIDE", "inchikey": "WVBVHLXQTOAFHW-AXCBLOFJSA-N", "inchi": "InChI=1S/C25H24O11/c1-11(26)9-14(12-5-3-2-4-6-12)17-18(27)15-10-13(7-8-16(15)35-24(17)33)34-25-21(30)19(28)20(29)22(36-25)23(31)32/h2-8,10,14,19-22,25,27-30H,9H2,1H3,(H,31,32)/t14-,19-,20-,21+,22-,25+/m0/s1", "smiles": "CC(=O)C[C@@H](c1ccccc1)c1c(c2cc(ccc2oc1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3436999, "pref_name": "3-(4-MORPHOLINOPHENYL)-1-PROPANOYL-5-(3,4,5-TRIMETHOXY-PHENYL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "BNPIGGCTYCQROE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N3O5/c1-5-24(29)28-21(18-14-22(30-2)25(32-4)23(15-18)31-3)16-20(26-28)17-6-8-19(9-7-17)27-10-12-33-13-11-27/h6-9,14-15,21H,5,10-13,16H2,1-4H3", "smiles": "CCC(=O)N1N=C(CC1c2cc(OC)c(OC)c(OC)c2)c3ccc(cc3)N4CCOCC4"}, {"compound_id": 3261635, "pref_name": "1,1,3-TRIMETHYLCYCLOHEXANE", "inchikey": "PYOLJOJPIPCRDP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18/c1-8-5-4-6-9(2,3)7-8/h8H,4-7H2,1-3H3", "smiles": "CC1CCCC(C)(C)C1"}, {"compound_id": 3256581, "pref_name": "3,6,9,12,15,18,21,24,27,30-DECAOXADOTETRACONTAN-1-OL", "inchikey": "KOMQWDINDMFMPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O11/c1-2-3-4-5-6-7-8-9-10-11-13-34-15-17-36-19-21-38-23-25-40-27-29-42-31-32-43-30-28-41-26-24-39-22-20-37-18-16-35-14-12-33/h33H,2-32H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3214086, "pref_name": "ASCORBIC ACID-2-SULFATE", "inchikey": "XDBMXUKHMOFBPJ-VVJJHMBFSA-N", "inchi": "InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/t2-,4-/m1/s1", "smiles": "C([C@H]([C@@H]1C(=C(C(=O)O1)OS(=O)(=O)O)O)O)O"}, {"compound_id": 3456636, "pref_name": "4,5-CL2P-BTEA", "inchikey": "FWMXXJHMPXUGOW-MBXJOHMKSA-N", "inchi": "InChI=1S/C12H7Cl2NO4/c1-2-9(12(18)19)15-10(16)5-3-7(13)8(14)4-6(5)11(15)17/h2-4H,1H3,(H,18,19)/b9-2-", "smiles": "C\\C=C(/N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)\\C(=O)O"}, {"compound_id": 3458458, "pref_name": "(2S)-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)BENZYL]-2-OXOETHYL}-3-PHENYL-2-[(3-PHENYLPROPANOYL)AMINO]PROPANAMIDE", "inchikey": "NUOGHQSAQQTPNR-DQEYMECFSA-N", "inchi": "InChI=1S/C30H30N4O6S/c31-29(37)24(17-22-11-14-23(15-12-22)26-19-28(36)34-41(26,39)40)33-30(38)25(18-21-9-5-2-6-10-21)32-27(35)16-13-20-7-3-1-4-8-20/h1-12,14-15,19,24-25H,13,16-18H2,(H2,31,37)(H,32,35)(H,33,38)(H,34,36)/t24-,25-/m0/s1", "smiles": "NC(=O)[C@H](Cc1ccc(cc1)C2=CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCc4ccccc4"}, {"compound_id": 3251393, "pref_name": "BICYCLO[3.1.1]HEPTAN-3-OL, 6,6-DIMETHYL-2-METHYLENE-", "inchikey": "LCYXQUJDODZYIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3", "smiles": "CC1(C)C2CC(O)C(=C)C1C2"}, {"compound_id": 3442445, "pref_name": "ETHYL 3-(4-CHLORO-2-FLUORO-5-PROPOXYPHENYL)-7-METHYL-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "CXWCYFGEQSPBKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFN5O4/c1-4-6-28-13-8-12(11(19)7-10(13)18)23-17(26)24-15(20-22-23)14(9(3)21-24)16(25)27-5-2/h7-8H,4-6H2,1-3H3", "smiles": "CCCOc1cc(N2N=Nc3c(C(=O)OCC)c(C)nn3C2=O)c(F)cc1Cl"}, {"compound_id": 3227258, "pref_name": "(S)-2-AMINO-N-(4-NITROPHENYL)PROPIONAMIDE HYDROCHLORIDE", "inchikey": "YEXRLSXNWLNHQR-RGMNGODLSA-N", "inchi": "InChI=1/C9H11N3O3.ClH/c1-6(10)9(13)11-7-2-4-8(5-3-7)12(14)15;/h2-6H,10H2,1H3,(H,11,13);1H", "smiles": "Cl.O=C(NC1=CC=C(C=C1)[N+](=O)[O-])C(N)C"}, {"compound_id": 3427361, "pref_name": "2,2'-(10H-INDOLO[3,2-B]QUINOLINE-2,10-DIYL)BIS(N,N-DIMETHYLETHANAMINE) ", "inchikey": "GKUZEDXGDACXNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4/c1-25(2)12-11-17-9-10-20-18(15-17)16-22-23(24-20)19-7-5-6-8-21(19)27(22)14-13-26(3)4/h5-10,15-16H,11-14H2,1-4H3", "smiles": "CN(C)CCc1ccc2nc3c4ccccc4n(CCN(C)C)c3cc2c1"}, {"compound_id": 2322393, "pref_name": "BFPET", "inchikey": "QWPLCHDPESWJRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19FP/c25-20-16-18-24(19-17-20)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19H/q+1", "smiles": "Fc1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1"}, {"compound_id": 3219854, "pref_name": "ETHYL 4,4,4-TRIMETHYLACETOACETATE", "inchikey": "VUYNTIDSHCJIKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3", "smiles": "CCOC(=O)CC(=O)C(C)(C)C"}, {"compound_id": 3200895, "pref_name": "3-DIMETHYLAMINO-1-(2-THIENYL)PROPAN-1-ONE HYDROCHLORIDE", "inchikey": "JNMZUWJMJSKMON-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-4,7H,5-6H2,1-2H3", "smiles": "[H+].[Cl-].CN(C)CCC(=O)c1sccc1"}, {"compound_id": 3430841, "pref_name": "HERBARUMIN II", "inchikey": "KQJGPGHQDDZVHJ-ZFOCBLLKSA-N", "inchi": "InChI=1S/C12H20O5/c1-2-5-10-11(15)8(13)6-3-4-7-9(14)12(16)17-10/h3,6,8-11,13-15H,2,4-5,7H2,1H3/b6-3+/t8-,9+,10+,11-/m0/s1", "smiles": "CCC[C@H]1OC(=O)[C@H](O)CC\\C=C\\[C@H](O)[C@@H]1O"}, {"compound_id": 3234570, "pref_name": "3-HYDROXYLIDOCAINE", "inchikey": "PMGUCIDDSCRAMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O2/c1-5-16(6-2)9-13(18)15-14-10(3)7-8-12(17)11(14)4/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)", "smiles": "CCN(CC)CC(=O)NC1=C(C=CC(=C1C)O)C"}, {"compound_id": 3194010, "pref_name": "HEXANOYL FLUORIDE, 2,2,3,3,4,4,5,6,6,6-DECAFLUORO-5-(TRIFLUOROMETHYL)-", "inchikey": "JQXGQDNUXYODIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F14O/c8-1(22)2(9,10)4(12,13)5(14,15)3(11,6(16,17)18)7(19,20)21", "smiles": "O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3460878, "pref_name": "(E)-3-(4-(DIMETHYLAMINO)PHENYL)ACRYLALDEHYDE", "inchikey": "RUKJCCIJLIMGEP-ONEGZZNKSA-N", "inchi": "InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3/b4-3+", "smiles": "CN(C)c1ccc(\\C=C\\C=O)cc1"}, {"compound_id": 3211978, "pref_name": "UNII-1S9W4WJ8WL", "inchikey": "CJZYEATYOSBZON-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N8O2S/c1-15-13-20(29-28-15)25-19-14-21(30-9-11-31(2,33)12-10-30)27-23(26-19)34-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)", "smiles": "Cc1cc(=Nc2cc(nc(n2)Sc2ccc(cc2)NC(=O)C2CC2)N2CCN(=O)(C)CC2)[nH][nH]1"}, {"compound_id": 3232636, "pref_name": "5-METHYL-1,2-DIHYDROCHRYSENE-1,2-DIOL", "inchikey": "ZUQHOPBWKPIZSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O2/c1-11-10-12-4-2-3-5-13(12)14-6-7-16-15(18(11)14)8-9-17(20)19(16)21/h2-10,17,19-21H,1H3", "smiles": "Cc1cc2ccccc2c2ccc3c(C=CC(C3O)O)c12"}, {"compound_id": 3203057, "pref_name": "3-AZIDO-2,3-DIDEOXYURIDINE", "inchikey": "KKYLEIDAAWLNSK-SHYZEUOFSA-O", "inchi": "InChI=1S/C9H11N5O4/c10-13-12-5-3-8(18-6(5)4-15)14-2-1-7(16)11-9(14)17/h1-2,5-6,8,10,15H,3-4H2/p+1/t5-,6+,8+/m0/s1", "smiles": "OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])N2C=CC(=O)NC2=O"}, {"compound_id": 3453997, "pref_name": "4-(HEXYLOXY)BENZIMIDAMIDE HYDROCHLORIDE", "inchikey": "ZBOKEVFJYLXVJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O.ClH/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15;/h6-9H,2-5,10H2,1H3,(H3,14,15);1H", "smiles": "Cl.CCCCCCOc1ccc(cc1)C(=N)N"}, {"compound_id": 3437181, "pref_name": "(2R,3R,4S,5R)-2-(6-((R)-2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "FSKMJUWPFLDDRS-BYMDKACISA-N", "inchi": "InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13-,15-,16-,19-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@@H]4CCc5ccccc45)ncnc23"}, {"compound_id": 3430783, "pref_name": "2-(4-(4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)PHENETHYLAMINO)ETHANOL", "inchikey": "TYJIKBLDRFHCQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O2/c1-30-19-4-2-3-17(13-19)20-14-28(23-21(20)22(24)26-15-27-23)18-7-5-16(6-8-18)9-10-25-11-12-29/h2-8,13-15,25,29H,9-12H2,1H3,(H2,24,26,27)", "smiles": "COc1cccc(c1)c2cn(c3ccc(CCNCCO)cc3)c4ncnc(N)c24"}, {"compound_id": 3253275, "pref_name": "CYCLOPENTANE, 1,1'-(DICHLOROSILYLENE)BIS-", "inchikey": "DRMVGLWQJKLGKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18Cl2Si/c11-13(12,9-5-1-2-6-9)10-7-3-4-8-10/h9-10H,1-8H2", "smiles": "Cl[Si](Cl)(C1CCCC1)C1CCCC1"}, {"compound_id": 3249673, "pref_name": "(S)-4-(3,4-DICHLOROPHENYL)-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONE", "inchikey": "JGMBHJNMQVKDMW-NSHDSACASA-N", "inchi": "InChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2/t11-/m0/s1", "smiles": "Clc1ccc(cc1Cl)[C@@H]1CCC(=O)c2ccccc12"}, {"compound_id": 3460819, "pref_name": "(E)-3-(2, 3-DIMETHOXY-PHENYL)-1-(FURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "NYKVMVWAQVCJJO-CMDGGOBGSA-N", "inchi": "InChI=1S/C15H14O4/c1-17-14-6-3-5-11(15(14)18-2)8-9-12(16)13-7-4-10-19-13/h3-10H,1-2H3/b9-8+", "smiles": "COc1cccc(\\C=C\\C(=O)c2occc2)c1OC"}, {"compound_id": 3242206, "pref_name": "ANHYDROHIRUNDIGENIN", "inchikey": "VSXJBZJIZDSPFF-JGQRDLFRSA-N", "smiles": "C[C@]12CC[C@@H](CC1=CCC3=C4[C@@]5(CC[C@H]23)CO[C@@]6([C@H]5[C@H](O4)CO6)C)O"}, {"compound_id": 3240270, "pref_name": "2-[2,4-BIS(TERT-PENTYL)PHENOXY]-N-[4-[2-[(3,5-DICHLORO-2-HYDROXY-P-TOLYL)AMINO]-2-OXOETHOXY]PHENYL]BUTYRAMIDE", "inchikey": "YISSXYXYPLFKGN-UHFFFAOYSA-N", "inchi": "InChI=1/C35H44Cl2N2O5/c1-9-28(44-29-17-12-22(34(5,6)10-2)18-25(29)35(7,8)11-3)33(42)38-23-13-15-24(16-14-23)43-20-30(40)39-27-19-26(36)21(4)31(37)32(27)41/h12-19,28,41H,9-11,20H2,1-8H3,(H,38,42)(H,39,40)", "smiles": "O=C(NC1=CC(Cl)=C(C(Cl)=C1O)C)COC2=CC=C(C=C2)NC(=O)C(OC3=CC=C(C=C3C(C)(C)CC)C(C)(C)CC)CC"}, {"compound_id": 2320427, "pref_name": "RAPACURONIUM", "inchikey": "HTIKWNNIPGXLGM-YLINKJIISA-N", "inchi": "InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1", "smiles": "C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1"}, {"compound_id": 3210467, "pref_name": "3-ACETYLCOUMARIN", "inchikey": "CSPIFKKOBWYOEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3", "smiles": "CC(=O)c1cc2c(oc1=O)cccc2"}, {"compound_id": 3212376, "pref_name": "2-AMINO-N-CYCLOHEXYL-N-METHYLBENZYLAMINE", "inchikey": "MTVBBLNLYSYKCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2/c1-16(13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15/h5-7,10,13H,2-4,8-9,11,15H2,1H3", "smiles": "CN(Cc1c(N)cccc1)C1CCCCC1"}, {"compound_id": 3196473, "pref_name": "ETHYL  ARACHIDONATE", "inchikey": "SNXPWYFWAZVIAU-GKFVBPDJSA-N", "inchi": "InChI=1S/C22H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3/b9-8-,12-11-,15-14-,18-17-", "smiles": "CCCCCC=C/C/C=CCC=C/C/C=CCCCC(=O)OCC"}, {"compound_id": 3234790, "pref_name": "6-PHENYLTHIOURACIL", "inchikey": "XEKNACRTWJHOCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)", "smiles": "C1=CC=C(C=C1)C2=CC(=O)NC(=S)N2"}, {"compound_id": 3195387, "pref_name": "N-[(O-NITROPHENYL)THIO]-L-THREONINE", "inchikey": "QJMPRIHAPGGFMA-HSOSERFQSA-N", "inchi": "InChI=1/C10H12N2O5S/c1-6(13)9(10(14)15)11-18-8-5-3-2-4-7(8)12(16)17/h2-6,9,11,13H,1H3,(H,14,15)", "smiles": "O=C(O)C(NSC=1C=CC=CC1[N+](=O)[O-])C(O)C"}, {"compound_id": 2127545, "pref_name": "NILVADIPINE", "inchikey": "FAIIFDPAEUKBEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3", "smiles": "COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1"}, {"compound_id": 3234706, "pref_name": "METHACRYLIC ACID, ESTER WITH HYDRACRYONITRILE", "inchikey": "VKNASXZDGZNEDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c1-6(2)7(9)10-5-3-4-8/h1,3,5H2,2H3", "smiles": "CC(=C)C(=O)OCCC#N"}, {"compound_id": 3447188, "pref_name": "5-(2-FLUOROPHENYL)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "SHXFULJIZLNGII-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5FN2OS/c9-6-4-2-1-3-5(6)7-10-11-8(13)12-7/h1-4H,(H,11,13)", "smiles": "Fc1ccccc1c2oc(S)nn2"}, {"compound_id": 3247823, "pref_name": "(6-HYDROXYNAPHTHALEN-2-YL)BORONIC ACID", "inchikey": "SNJANQMHRGSHFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9BO3/c12-10-4-2-7-5-9(11(13)14)3-1-8(7)6-10/h1-6,12-14H", "smiles": "OB(O)c1ccc2cc(O)ccc2c1"}, {"compound_id": 3200084, "pref_name": "1-(1,1-DIMETHYLETHYL)-5,6,7,8-TETRAHYDRO-2-NAPHTHOL", "inchikey": "XTVWEFCNRUJNGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-14(2,3)13-11-7-5-4-6-10(11)8-9-12(13)15/h8-9,15H,4-7H2,1-3H3", "smiles": "CC(C)(C)c1c(O)ccc2c1CCCC2"}, {"compound_id": 3221302, "pref_name": "TRIETHYLENEMELAMINE", "inchikey": "IUCJMVBFZDHPDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2", "smiles": "C1CN1c1nc(nc(n1)N1CC1)N1CC1"}, {"compound_id": 3237999, "pref_name": "MILACEMIDE", "inchikey": "GJNNXIYZWIZFRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)", "smiles": "CCCCCNCC(N)=O"}, {"compound_id": 3193213, "pref_name": "ISOAMYL ETHER", "inchikey": "AQZGPSLYZOOYQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3", "smiles": "CC(C)CCOCCC(C)C"}, {"compound_id": 3456687, "pref_name": "3-(3-BROMOPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "IISVSAKQYBVABG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6BrF3OS/c10-6-2-1-3-7(4-6)15-5-8(14)9(11,12)13/h1-4H,5H2", "smiles": "FC(F)(F)C(=O)CSc1cccc(Br)c1"}, {"compound_id": 3238277, "pref_name": "10:2 FLUOROTELOMER UNSATURATED ACID", "inchikey": "OGNPKTMXAFCAFU-OWOJBTEDSA-N", "inchi": "InChI=1S/C12H2F20O2/c13-2(1-3(33)34)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)32/h1H,(H,33,34)/b2-1+", "smiles": "C(=C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)C(=O)O"}, {"compound_id": 3440053, "pref_name": "7-(4-METHOXYBENZYLOXY)-4,5-DIHYDROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "GYPXQHWLJPWXIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O2/c1-22-14-5-2-12(3-6-14)11-23-15-7-8-16-13(10-15)4-9-17-18-19-20-21(16)17/h2-3,5-8,10H,4,9,11H2,1H3", "smiles": "COc1ccc(COc2ccc3c(CCc4nnnn34)c2)cc1"}, {"compound_id": 3443923, "pref_name": "1-PHENYL-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "RJUNMUVHZUYPTR-ZHACJKMWSA-N", "inchi": "InChI=1S/C24H27NO4/c1-25-14-12-18(13-15-25)23-22(28-3)16-21(27-2)19(24(23)29-4)10-11-20(26)17-8-6-5-7-9-17/h5-12,16H,13-15H2,1-4H3/b11-10+", "smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\\C=C\\C(=O)c3ccccc3"}, {"compound_id": 2122927, "pref_name": "ALOGLIPTIN BENZOATE", "inchikey": "KEJICOXJTRHYAK-XFULWGLBSA-N", "inchi": "InChI=1S/C18H21N5O2.C7H6O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m1./s1", "smiles": "Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1"}, {"compound_id": 3237748, "pref_name": "5,6,7,8,8-PENTAMETHYLNONAN-4-OL", "inchikey": "JTSNBGFCLZFXNB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30O/c1-8-9-13(15)11(3)10(2)12(4)14(5,6)7/h10-13,15H,8-9H2,1-7H3", "smiles": "OC(CCC)C(C)C(C)C(C)C(C)(C)C"}, {"compound_id": 3226563, "pref_name": "STEARYLBENZENE", "inchikey": "WSVDSBZMYJJMSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24/h17,19-20,22-23H,2-16,18,21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCc1ccccc1"}, {"compound_id": 3444103, "pref_name": "(E)-N-METHYL-3-(4-METHOXYPHENYL)-2-(PHENYL)-PROP-2-ENAMIDE", "inchikey": "MZSCANLHCVJBKZ-FOWTUZBSSA-N", "inchi": "InChI=1S/C17H17NO2/c1-18-17(19)16(14-6-4-3-5-7-14)12-13-8-10-15(20-2)11-9-13/h3-12H,1-2H3,(H,18,19)/b16-12+", "smiles": "CNC(=O)\\C(=C\\c1ccc(OC)cc1)\\c2ccccc2"}, {"compound_id": 3447741, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-BUTYL-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "LIPQKENZSLOVRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18F3N3O2/c1-3-4-8-20-14(23)13-10-22(2)21-15(13)24-12-7-5-6-11(9-12)16(17,18)19/h5-7,9-10H,3-4,8H2,1-2H3,(H,20,23)", "smiles": "CCCCNC(=O)c1cn(C)nc1Oc2cccc(c2)C(F)(F)F"}, {"compound_id": 3433613, "pref_name": "RAC-CIS-3A,4,7,7A-TETRAHYDROISOBENZOFURAN-1,3-DIONE", "inchikey": "KMOUUZVZFBCRAM-OLQVQODUSA-N", "inchi": "InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2/t5-,6+", "smiles": "O=C1OC(=O)[C@H]2CC=CC[C@@H]12"}, {"compound_id": 3193606, "pref_name": "AMMONIUM (4-(TERT-BUTYL)PHENYL) (4-(TERT-PENTYL)PHENYL) PHOSPHATE", "inchikey": "XXQVAIZNXFCTMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29O4P/c1-7-21(5,6)17-10-14-19(15-11-17)25-26(22,23)24-18-12-8-16(9-13-18)20(2,3)4/h8-15H,7H2,1-6H3,(H,22,23)", "smiles": "[NH4+].CCC(C)(C)c1ccc(OP(=O)([O-])Oc2ccc(cc2)C(C)(C)C)cc1"}, {"compound_id": 3247597, "pref_name": "4-((5-ISOCYANATO-2-METHYLPHENYL)METHYL)-M-PHENYLENE DIISOCYANATE", "inchikey": "FCLSLHSWMAUISZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N3O3/c1-12-2-4-15(18-9-21)7-14(12)6-13-3-5-16(19-10-22)8-17(13)20-11-23/h2-5,7-8H,6H2,1H3", "smiles": "Cc1c(Cc2c(cc(cc2)N=C=O)N=C=O)cc(cc1)N=C=O"}, {"compound_id": 3255977, "pref_name": "2-NAPHTHALENOL", "inchikey": "JWAZRIHNYRIHIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H", "smiles": "Oc1ccc2ccccc2c1"}, {"compound_id": 3203245, "pref_name": "4,4'-(DICHLOROMETHYLENE)BISPHENYL DIACETATE", "inchikey": "OMKRDBYMAHIWNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2O4/c1-11(20)22-15-7-3-13(4-8-15)17(18,19)14-5-9-16(10-6-14)23-12(2)21/h3-10H,1-2H3", "smiles": "CC(=O)Oc1ccc(cc1)C(Cl)(Cl)c1ccc(OC(=O)C)cc1"}, {"compound_id": 3195833, "pref_name": "FURAN, 2-(ETHOXYMETHYL)TETRAHYDRO-", "inchikey": "VUFKMYLDDDNUJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-2-8-6-7-4-3-5-9-7/h7H,2-6H2,1H3", "smiles": "CCOCC1CCCO1"}, {"compound_id": 3228231, "pref_name": "TEPRALOXYDIM", "inchikey": "IOYNQIMAUDJVEI-ZFNPBRLTSA-N", "inchi": "InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+", "smiles": "CC/C(=NOCC=CCl)/C=1C(=O)CC(CC=1O)C2CCOCC2"}, {"compound_id": 3222067, "pref_name": "DIMYRISTYL TARTRATE", "inchikey": "QLVARBCGUNCRTA-LOYHVIPDSA-N", "inchi": "InChI=1S/C32H62O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-31(35)29(33)30(34)32(36)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34H,3-28H2,1-2H3/t29-,30-/m1/s1", "smiles": "CCCCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCCCC"}, {"compound_id": 3212047, "pref_name": "DIPONIUM BROMIDE", "inchikey": "ADZXDFALMZGPTN-UHFFFAOYSA-M", "inchi": "InChI=1/C20H38NO2.BrH/c1-4-21(5-2,6-3)15-16-23-20(22)19(17-11-7-8-12-17)18-13-9-10-14-18;/h17-19H,4-16H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(OCC[N+](CC)(CC)CC)C(C1CCCC1)C2CCCC2"}, {"compound_id": 3435864, "pref_name": "1-BENZYL-3,5-DIBENZYLIDENEPIPERIDIN-4-ONE", "inchikey": "VATOZJIGHBQVFX-MUPYBJATSA-N", "inchi": "InChI=1S/C26H23NO/c28-26-24(16-21-10-4-1-5-11-21)19-27(18-23-14-8-3-9-15-23)20-25(26)17-22-12-6-2-7-13-22/h1-17H,18-20H2/b24-16+,25-17+", "smiles": "O=C1\\C(=C\\c2ccccc2)\\CN(Cc3ccccc3)C/C/1=C\\c4ccccc4"}, {"compound_id": 3455521, "pref_name": "3-(2,4-DIHYDROXYBENZYLIDENE)MYOSMINE", "inchikey": "XCVLGVUPVCGOTO-XYOKQWHBSA-N", "inchi": "InChI=1S/C16H14N2O2/c19-14-4-3-11(15(20)9-14)8-12-5-7-18-16(12)13-2-1-6-17-10-13/h1-4,6,8-10,19-20H,5,7H2/b12-8+", "smiles": "Oc1ccc(\\C=C\\2/CCN=C2c3cccnc3)c(O)c1"}, {"compound_id": 3232749, "pref_name": "3-ETHOXY-17-HYDROXYPREGNA-3,5-DIEN-20-ONE 17-ACETATE", "inchikey": "GLUPBNAYNWZRSJ-RFXJPFPRSA-N", "inchi": "InChI=1/C25H36O4/c1-6-28-19-9-12-23(4)18(15-19)7-8-20-21(23)10-13-24(5)22(20)11-14-25(24,16(2)26)29-17(3)27/h7,15,20-22H,6,8-14H2,1-5H3", "smiles": "O=C(OC1(C(=O)C)CCC2C3CC=C4C=C(OCC)CCC4(C)C3CCC21C)C"}, {"compound_id": 2123358, "pref_name": "CEFOTETAN DISODIUM", "inchikey": "ZQQALMSFFARWPK-GLHLDKNHSA-L", "inchi": "InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-2/b12-6-;;/t13?,15-,17+;;/m1../s1", "smiles": "CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+].[Na+]"}, {"compound_id": 3445561, "pref_name": "4-PHENETHYLTHIOCARBAMOYL-BENZOIC ACID METHYL ESTER", "inchikey": "JQOCLBDXYFWLBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO2S/c1-20-17(19)15-9-7-14(8-10-15)16(21)18-12-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,21)", "smiles": "COC(=O)c1ccc(cc1)C(=S)NCCc2ccccc2"}, {"compound_id": 3436338, "pref_name": "2-BENZYL-6-(BENZYLAMINO)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "XCYFIEXBXHVVGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N2O2/c29-25-21-13-7-12-20-23(27-16-18-8-3-1-4-9-18)15-14-22(24(20)21)26(30)28(25)17-19-10-5-2-6-11-19/h1-15,27H,16-17H2", "smiles": "O=C1N(Cc2ccccc2)C(=O)c3ccc(NCc4ccccc4)c5cccc1c35"}, {"compound_id": 3231950, "pref_name": "BENZAMIDE, N-[4-AMINO-3-(5,10-DIHYDRO-5,10-DIOXOANTHRA[2,3-D]THIAZOL-2-YL)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL]-", "inchikey": "LSCZRKJYCZGWDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H19N3O5S/c37-30-24(36-39-25-14-22-23(16-27(25)45-36)32(41)19-11-5-4-10-18(19)31(22)40)15-26(38-35(44)17-8-2-1-3-9-17)28-29(30)34(43)21-13-7-6-12-20(21)33(28)42/h1-16H,37H2,(H,38,44)", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(=O)c2ccccc2)cc1c1nc2cc3c(cc2s1)C(=O)c1ccccc1C3=O"}, {"compound_id": 3452603, "pref_name": "2-(2-METHOXY-4-{3-(4-HYDROXYPHENYL)-1-[2-(4-METHYLPHENOXY)ACETYL]-4,5DIHYDRO-1H-5-PYRAZOLYL}PHENOXY)ACETIC ACID", "inchikey": "FCHHPVYCNDIAON-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N2O7/c1-17-3-10-21(11-4-17)35-15-26(31)29-23(14-22(28-29)18-5-8-20(30)9-6-18)19-7-12-24(25(13-19)34-2)36-16-27(32)33/h3-13,23,30H,14-16H2,1-2H3,(H,32,33)", "smiles": "COc1cc(ccc1OCC(=O)O)C2CC(=NN2C(=O)COc3ccc(C)cc3)c4ccc(O)cc4"}, {"compound_id": 3212813, "pref_name": "3-BROMO-2,4,6-TRICHLOROPHENOL", "inchikey": "WCSDJPCZARJMHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2BrCl3O/c7-4-2(8)1-3(9)6(11)5(4)10/h1,11H", "smiles": "Oc1c(Cl)c(Br)c(Cl)cc1Cl"}, {"compound_id": 2126771, "pref_name": "FOSBRETABULIN", "inchikey": "WDOGQTQEKVLZIJ-WAYWQWQTSA-N", "inchi": "InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5-", "smiles": "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O"}, {"compound_id": 3438910, "pref_name": "2-(3,4-DICHLORO-PHENYL)-3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-THIAZOLIDIN-4-ONE", "inchikey": "VISHAPOZHZQRHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24Cl2N6O4S/c1-16-12-26(40)42-24-14-20(9-10-21(16)24)41-30-35-28(34-29(36-30)37(2)3)33-18-5-7-19(8-6-18)38-25(39)15-43-27(38)17-4-11-22(31)23(32)13-17/h4-14,27H,15H2,1-3H3,(H,33,34,35,36)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SCC3=O)c4ccc(Cl)c(Cl)c4)nc(Oc5ccc6C(=CC(=O)Oc6c5)C)n1"}, {"compound_id": 3445622, "pref_name": "7-(2-(2-METHYL-1H-IMIDAZOL-1-YL)ETHOXY)-5-HYDROXY-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "YTKUPAIRSKRRQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N2O4/c1-14-22-7-8-23(14)9-10-26-16-11-17(24)21-18(25)13-19(27-20(21)12-16)15-5-3-2-4-6-15/h2-8,11-13,24H,9-10H2,1H3", "smiles": "Cc1nccn1CCOc2cc(O)c3C(=O)C=C(Oc3c2)c4ccccc4"}, {"compound_id": 3228278, "pref_name": "(E)-3,7-DIMETHYL-2,6-OCTADIEN-4-OL", "inchikey": "DBDAINYAWYUITG-WEVVVXLNSA-N", "inchi": "InChI=1/C10H18O/c1-5-9(4)10(11)7-6-8(2)3/h5-6,10-11H,7H2,1-4H3", "smiles": "OC(C(=CC)C)CC=C(C)C"}, {"compound_id": 3236189, "pref_name": "2-(6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-YL)ETHYL PHENYLACETATE", "inchikey": "FPJNFQPRCFYLDD-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24O2/c1-19(2)16-9-8-15(17(19)13-16)10-11-21-18(20)12-14-6-4-3-5-7-14/h3-8,16-17H,9-13H2,1-2H3", "smiles": "O=C(OCCC1=CCC2CC1C2(C)C)CC=3C=CC=CC3"}, {"compound_id": 3214620, "pref_name": "BIBENZYL", "inchikey": "QWUWMCYKGHVNAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2", "smiles": "C(Cc1ccccc1)c2ccccc2"}, {"compound_id": 3444614, "pref_name": "(Z)-9-(4-AMMONIUMHYDROCHLORIDE-2-BUTANYL)-2,6-DIAMINOPURINE", "inchikey": "YHHCLLVOBVLRNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N7.ClH/c10-3-1-2-4-16-5-13-6-7(11)14-9(12)15-8(6)16;/h5H,1-4,10H2,(H4,11,12,14,15);1H", "smiles": "Cl.NCCCCn1cnc2c(N)nc(N)nc12"}, {"compound_id": 3199187, "pref_name": "BENZALDEHYDE, 4-(HEXYLOXY)-", "inchikey": "GWXUVWKBVROFDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h6-9,11H,2-5,10H2,1H3", "smiles": "CCCCCCOc1ccc(C=O)cc1"}, {"compound_id": 3258801, "pref_name": "(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECYL)(TRIPROPOXY)SILANE", "inchikey": "GUXGHBVABOZQRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25F17O3Si/c1-4-8-37-40(38-9-5-2,39-10-6-3)11-7-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h4-11H2,1-3H3", "smiles": "CCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCCC)OCCC"}, {"compound_id": 3201156, "pref_name": "OCTA-1,5-DIEN-3-ONE", "inchikey": "VWYBQOFZVSNDAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3", "smiles": "CCC=CCC(=O)C=C"}, {"compound_id": 3447100, "pref_name": "APTENIOL E", "inchikey": "CEEYMFHTQRYQIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26O9/c1-27-15-9-13(5-7-19(23)24)10-16(28-2)21(15)31-22-17(29-3)11-14(6-8-20(25)26)12-18(22)30-4/h9-12H,5-8H2,1-4H3,(H,23,24)(H,25,26)", "smiles": "COc1cc(CCC(=O)O)cc(OC)c1Oc2c(OC)cc(CCC(=O)O)cc2OC"}, {"compound_id": 2126007, "pref_name": "BL-1021", "inchikey": "DOIAVGICIXNFIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O/c1-25(23(26)13-6-16-24)17-7-12-22-20-10-4-2-8-18(20)14-15-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17,24H2,1H3", "smiles": "CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)CCCN"}, {"compound_id": 3233809, "pref_name": "SODIUM 3-[[4-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)AZO]-2,5-DIMETHOXYPHENYL]AZO]BENZENESULPHONATE", "inchikey": "LPGZJEXEZCVFHN-UHFFFAOYSA-M", "inchi": "InChI=1/C19H20N6O5S.Na/c1-11-19(12(2)21-20-11)25-24-16-10-17(29-3)15(9-18(16)30-4)23-22-13-6-5-7-14(8-13)31(26,27)28;/h5-10H,1-4H3,(H,20,21)(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].Cc3nnc(C)c3N=Nc2cc(OC)c(N=Nc1cccc(c1)S([O-])(=O)=O)cc2OC"}, {"compound_id": 3457226, "pref_name": "(S)-PROPYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)-4-METHYLPENTANOATE", "inchikey": "ORJBFCPMAAZNQP-JCVNQNCUSA-N", "inchi": "InChI=1S/C18H24ClNO3/c1-4-11-23-18(22)16(12-13(2)3)20-17(21)10-7-14-5-8-15(19)9-6-14/h5-10,13,16H,4,11-12H2,1-3H3,(H,20,21)/b10-7+/t16-/m0/s1", "smiles": "CCCOC(=O)[C@H](CC(C)C)NC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3444998, "pref_name": "(E)-3,4-DIBROMO-1-(4-(3-(3,4-DIMETHOXYPHENYL)ACRYLOYL)PHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "IHHJULLNFGVXGM-YCRREMRBSA-N", "inchi": "InChI=1S/C21H15Br2NO5/c1-28-16-10-4-12(11-17(16)29-2)3-9-15(25)13-5-7-14(8-6-13)24-20(26)18(22)19(23)21(24)27/h3-11H,1-2H3/b9-3+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)N3C(=O)C(=C(Br)C3=O)Br)cc1OC"}, {"compound_id": 3231992, "pref_name": "4-(CHLOROMETHYL)-2,2-DIMETHYL-1,3-DIOXOLANE", "inchikey": "BNPOTXLWPZOESZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11ClO2/c1-6(2)8-4-5(3-7)9-6/h5H,3-4H2,1-2H3", "smiles": "ClCC1OC(OC1)(C)C"}, {"compound_id": 3456758, "pref_name": "1-(3,4-DIHYDRO-3-PHENYL-2-(1H-1,2,4-TRIAZOL-1-YL)QUINAZOLIN-4-YL)-3,3-DIMETHYLBUTAN-2-ONE", "inchikey": "QVRONIKLCZDDLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O/c1-22(2,3)20(28)13-19-17-11-7-8-12-18(17)25-21(26-15-23-14-24-26)27(19)16-9-5-4-6-10-16/h4-12,14-15,19H,13H2,1-3H3", "smiles": "CC(C)(C)C(=O)CC1N(C(=Nc2ccccc12)n3cncn3)c4ccccc4"}, {"compound_id": 3233089, "pref_name": "2-IMIDAZOLIDINONE, 1,3-BIS(HYDROXYMETHYL)-", "inchikey": "WVJOGYWFVNTSAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O3/c8-3-6-1-2-7(4-9)5(6)10/h8-9H,1-4H2", "smiles": "OCN1CCN(CO)C1=O"}, {"compound_id": 3246297, "pref_name": "INDOLO(2,3-A)QUINOLIZINE, CORYNAN-16-CARBOXYLIC ACID DERIV", "inchikey": "JGZKIGWXPPFMRG-CYSPOEIOSA-N", "inchi": "InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19-/m0/s1", "smiles": "COC=C(/[C@H]1C[C@@H]2N(CCc3c2[nH]c4cccc(OC)c34)C[C@@H]1C=C)C(=O)OC"}, {"compound_id": 3210772, "pref_name": "1-[[4-(TERT-BUTYLAMINO)-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]ETHANOL", "inchikey": "NHBGKDZTEJYFPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16ClN5O/c1-5(16)11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5,16H,1-4H3,(H2,11,12,13,14,15)", "smiles": "CC(N=c1nc(Cl)nc([nH]1)NC(C)(C)C)O"}, {"compound_id": 3199337, "pref_name": "2-ACETYL-2-THIAZOLINE", "inchikey": "FZOZFDAMVVEZSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3", "smiles": "CC(=O)C1=NCCS1"}, {"compound_id": 3253321, "pref_name": "1,9-PHENANTHRIDINEDIOL, 5,6,6A,7,8,9,10,10A-OCTA", "inchikey": "FFVXQGMUHIJQAO-BFKQJKLPSA-N", "inchi": "InChI=1S/C27H35NO4/c1-17(8-7-11-20-9-5-4-6-10-20)31-22-15-25-27(26(16-22)32-19(3)29)24-14-21(30)12-13-23(24)18(2)28-25/h4-6,9-10,15-18,21,23-24,28,30H,7-8,11-14H2,1-3H3/t17-,18+,21-,23+,24-/m1/s1", "smiles": "C[C@H](CCCc1ccccc1)Oc2cc3N[C@@H](C)[C@@H]4CC[C@@H](O)C[C@H]4c3c(OC(C)=O)c2"}, {"compound_id": 3453502, "pref_name": "N-(3,5-DIFLUOROPHENYL)-2-(5-FLUORO-2-OXO-1,2-DIHYDRO-3HINDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "AKQXNUCQYMXXPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F3N4OS/c16-7-1-2-12-11(6-7)13(14(23)20-12)21-22-15(24)19-10-4-8(17)3-9(18)5-10/h1-6H,(H2,19,22,24)(H,20,21,23)", "smiles": "Fc1ccc2NC(=O)\\C(=N/NC(=S)Nc3cc(F)cc(F)c3)\\c2c1"}, {"compound_id": 3227915, "pref_name": "1-[4-[3-[4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL]PROPOXY]-3-METHOXYPHENYL]-2-HYDROXYETHANONE", "inchikey": "BGCPETUXPSZMBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27FN2O5/c1-30-23-13-17(20(29)15-28)3-6-21(23)31-12-2-9-27-10-7-16(8-11-27)24-19-5-4-18(25)14-22(19)32-26-24/h3-6,13-14,16,28H,2,7-12,15H2,1H3", "smiles": "COc1cc(ccc1OCCCN1CCC(CC1)c1c2ccc(cc2on1)F)C(=O)CO"}, {"compound_id": 3444454, "pref_name": "6-(4-ETHOXYPHENYLAMINO)QUINAZOLINE-5,8-DIONE", "inchikey": "PVJXWANQYODFIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O3/c1-2-22-11-5-3-10(4-6-11)19-13-7-14(20)15-12(16(13)21)8-17-9-18-15/h3-9,19H,2H2,1H3", "smiles": "CCOc1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1"}, {"compound_id": 3435930, "pref_name": "N,N'-(BUTANE-1,4-DIYL)DIMETHANESULFONAMIDE", "inchikey": "AQKHJLBVTHJYKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2O4S2/c1-13(9,10)7-5-3-4-6-8-14(2,11)12/h7-8H,3-6H2,1-2H3", "smiles": "CS(=O)(=O)NCCCCNS(=O)(=O)C"}, {"compound_id": 3435774, "pref_name": "N'-(4-(2,6-DICHLOROPHENYLAMINO)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "DEXGTIBNECRVJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl2N9O/c21-13-4-3-5-14(22)16(13)26-19-27-18(25-15-6-1-2-9-24-15)28-20(29-19)31-30-17(32)12-7-10-23-11-8-12/h1-11H,(H,30,32)(H3,24,25,26,27,28,29,31)", "smiles": "Clc1cccc(Cl)c1Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2"}, {"compound_id": 3251155, "pref_name": "ISOQUINOLINE", "inchikey": "AWJUIBRHMBBTKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H", "smiles": "C1=CC=C2C=NC=CC2=C1"}, {"compound_id": 3439410, "pref_name": "BIS(2,2,2-TRIFLUOROETHYL)(1-(2-AMINO-6-(2,3-DIHYDROBENZOFURAN-5-YLTHIO)-9H-PURIN-9-YL)PROPAN-2-YLOXY)METHYLPHOSPHONATE", "inchikey": "QFPCMDPJQVGTRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F6N5O5PS/c1-12(35-11-38(33,36-8-20(22,23)24)37-9-21(25,26)27)7-32-10-29-16-17(32)30-19(28)31-18(16)39-14-2-3-15-13(6-14)4-5-34-15/h2-3,6,10,12H,4-5,7-9,11H2,1H3,(H2,28,30,31)", "smiles": "CC(Cn1cnc2c(Sc3ccc4OCCc4c3)nc(N)nc12)OCP(=O)(OCC(F)(F)F)OCC(F)(F)F"}, {"compound_id": 3248390, "pref_name": "DIMETHYLPABAMIDOPROPYL LAURDIMONIUM TOSYLATE", "inchikey": "RLPAVRZVJNPKLX-UHFFFAOYSA-O", "inchi": "InChI=1S/C26H47N3O/c1-6-7-8-9-10-11-12-13-14-15-22-29(4,5)23-16-21-27-26(30)24-17-19-25(20-18-24)28(2)3/h17-20H,6-16,21-23H2,1-5H3/p+1", "smiles": "CC1=CC=C(C=C1)S(O)(=O)=O.CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C1=CC=C(C=C1)N(C)C"}, {"compound_id": 3212733, "pref_name": "CYANOACETIC ACID", "inchikey": "MLIREBYILWEBDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)", "smiles": "OC(=O)CC#N"}, {"compound_id": 3239499, "pref_name": "OCTADECYLGUANIDINE MONOHYDROCHLORIDE", "inchikey": "WPUFMGPAQNCUGT-UHFFFAOYSA-N", "inchi": "InChI=1/C19H41N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21;/h2-18H2,1H3,(H4,20,21,22);1H", "smiles": "Cl.N=C(N)NCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3453310, "pref_name": "2-CYANO-5-(DIMETHYLAMINO)-N-HEPTYL-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "REYVSWDYRPEHHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H27N3OS2/c1-4-5-6-7-8-9-17-14(19)15(12-16)20-10-13(11-21-15)18(2)3/h13H,4-11H2,1-3H3,(H,17,19)", "smiles": "CCCCCCCNC(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3444978, "pref_name": "3-(2-HYDROXYPHENYL)-1-(5-METHYLFURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "YVHSHOIFTGABBG-BQYQJAHWSA-N", "inchi": "InChI=1S/C14H12O3/c1-10-6-9-14(17-10)13(16)8-7-11-4-2-3-5-12(11)15/h2-9,15H,1H3/b8-7+", "smiles": "Cc1oc(cc1)C(=O)\\C=C\\c2ccccc2O"}, {"compound_id": 3442836, "pref_name": "(E)-N'-(4-HYDROXY-3-METHOXYBENZYLIDENE)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "FJPVMFSRYUASRG-WSDLNYQXSA-N", "inchi": "InChI=1S/C21H18N6O3S/c1-30-19-11-14(9-10-18(19)28)12-22-23-20(29)13-31-21-24-25-26-27(21)17-8-4-6-15-5-2-3-7-16(15)17/h2-12,28H,13H2,1H3,(H,23,29)/b22-12+", "smiles": "COc1cc(\\C=N\\NC(=O)CSc2nnnn2c3cccc4ccccc34)ccc1O"}, {"compound_id": 3195198, "pref_name": "ETHYL 4-HYDROXYQUINOLINE-3-CARBOXYLATE", "inchikey": "YBEOYBKKSWUSBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-7H,2H2,1H3,(H,13,14)", "smiles": "CCOC(=O)c1c[nH]c2ccccc2c1=O"}, {"compound_id": 3222219, "pref_name": "5-METHOXY-2-METHYLBENZOXAZOLE", "inchikey": "WCXSVOWHNXWHRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-6-10-8-5-7(11-2)3-4-9(8)12-6/h3-5H,1-2H3", "smiles": "COc1cc2c(oc(C)n2)cc1"}, {"compound_id": 3222511, "pref_name": "CYCLOHEXANECARBOXAMIDE, 1-(4-CHLORO-1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)-", "inchikey": "PSAVXKLISNEJJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2O3/c16-10-6-4-5-9-11(10)13(20)18(12(9)19)15(14(17)21)7-2-1-3-8-15/h4-6H,1-3,7-8H2,(H2,17,21)", "smiles": "NC(=O)C1(CCCCC1)N2C(=O)c3cccc(Cl)c3C2=O"}, {"compound_id": 3195296, "pref_name": "17-HYDROXYPREGNA-4,9(11)-DIENE-3,20-DIONE", "inchikey": "ARJWMUSCDIJFLB-GVVDHYSOSA-N", "inchi": "InChI=1S/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h7,12,16,18,24H,4-6,8-11H2,1-3H3/t16-,18+,19+,20+,21+/m1/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C"}, {"compound_id": 2128223, "pref_name": "SOBETIROME", "inchikey": "QNAZTOHXCZPOSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)", "smiles": "Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1"}, {"compound_id": 3428326, "pref_name": "5-(4-{2-[1-PYRIDIN-3-YL-ETH-(E)-YLIDENEAMINOOXY]-ETHOXY}-BENZYL)-THIAZOLIDINE-2,4-DIONE ", "inchikey": "VRPRTDILQSIFBE-LPYMAVHISA-N", "inchi": "InChI=1S/C19H19N3O4S/c1-13(15-3-2-8-20-12-15)22-26-10-9-25-16-6-4-14(5-7-16)11-17-18(23)21-19(24)27-17/h2-8,12,17H,9-11H2,1H3,(H,21,23,24)/b22-13+", "smiles": "C\\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\\c3cccnc3"}, {"compound_id": 3247704, "pref_name": "ETHANAMINE, 2-CHLORO-N,N-DIMETHYL-", "inchikey": "WQMAANNAZKNUDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10ClN/c1-6(2)4-3-5/h3-4H2,1-2H3", "smiles": "CN(C)CCCl"}, {"compound_id": 3234220, "pref_name": "N_AC_PCBC", "inchikey": "GEAIQETWXSVTMO-CBABADBVSA-N", "inchi": "InChI=1S/C7H6Cl5NO2S/c8-3(5(10)11)4(9)6(12)16-1-2(13)7(14)15/h2H,1,13H2,(H,14,15)/b6-4+/t2-/m0/s1", "smiles": "C([C@@H](C(=O)O)N)S/C(=C(C(=C(Cl)Cl)Cl)/Cl)/Cl"}, {"compound_id": 3213422, "pref_name": "TROPOLONE", "inchikey": "MDYOLVRUBBJPFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)", "smiles": "Oc1cccccc1=O"}, {"compound_id": 3459877, "pref_name": "5-(4-BROMOPHENYL)-7-METHYL-2-(4-METHYLBENZYLIDENE)-3-OXO-2,3-DIHYDRO-5HTHIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLICACID(4-FLUOROPHENYL)AMIDE", "inchikey": "WWJRPKVNQZMDMW-HZHRSRAPSA-N", "inchi": "InChI=1S/C28H21BrFN3O2S/c1-16-3-5-18(6-4-16)15-23-27(35)33-25(19-7-9-20(29)10-8-19)24(17(2)31-28(33)36-23)26(34)32-22-13-11-21(30)12-14-22/h3-15,25H,1-2H3,(H,32,34)/b23-15+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccc(C)cc3)\\C2=O)c4ccc(Br)cc4)C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3221125, "pref_name": "BARIUM CHLORIDE", "inchikey": "WDIHJSXYQDMJHN-UHFFFAOYSA-L", "inchi": "InChI=1S/Ba.2ClH/h;2*1H/q+2;;/p-2", "smiles": "Cl[Ba]Cl"}, {"compound_id": 3218475, "pref_name": "VALINOMYCIN", "inchikey": "MBXQOFMOLUBOIN-UHFFFAOYSA-N", "inchi": "InChI=1/C54H90N6O18/c1-22(2)34-45(63)58-35(23(3)4)50(68)73-31(19)43(61)56-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)74-32(20)44(62)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-37(25(7)8)52(70)75-33(21)49(67)76-40(28(13)14)46(64)55-34/h22-42H,1-21H3,(H,55,64)(H,56,61)(H,57,62)(H,58,63)(H,59,65)(H,60,66)", "smiles": "O=C1OC(C(=O)NC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC1C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C"}, {"compound_id": 3212236, "pref_name": "3-METHOXYACRYLONITRILE", "inchikey": "IPCRTSDORDQHRO-DUXPYHPUSA-N", "inchi": "InChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3/b4-2+", "smiles": "CO/C=C/C#N"}, {"compound_id": 3230029, "pref_name": "6-CHLOROBENZOXAZOLE-2(3H)-THIONE", "inchikey": "HAASPZUBSZGCKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11)", "smiles": "Clc1cc2c([nH]c(=S)o2)cc1"}, {"compound_id": 3452767, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(2-PHENYLACETAMIDO)PROPANETHIOATE", "inchikey": "HUDZJMOHGMGFNH-VQTJNVASSA-N", "inchi": "InChI=1S/C26H27NO2S/c1-19(17-22-13-15-24(16-14-22)23-11-7-4-8-12-23)30-26(29)20(2)27-25(28)18-21-9-5-3-6-10-21/h3-16,19-20H,17-18H2,1-2H3,(H,27,28)/t19-,20+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)Cc3ccccc3"}, {"compound_id": 3246608, "pref_name": "LORETIN", "inchikey": "ZBJWWKFMHOAPNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)", "smiles": "C1=CC2=C(C(=C(C=C2S(=O)(=O)O)I)O)N=C1"}, {"compound_id": 3216263, "pref_name": "N-[4-[2-CYCLOPENTYL-4-(1,1-DIMETHYLETHYL)PHENOXY]BUTYL]-4-[[4-[ETHYL(2-HYDROXYETHYL)AMINO]-2-METHYLPHENYL]IMINO]-1,4-DIHYDRO-1-OXONAPHTHALENE-2-CARBOXAMIDE", "inchikey": "VDEDPTHMIPKIFK-UHFFFAOYSA-N", "inchi": "InChI=1/C41H51N3O4/c1-6-44(22-23-45)31-18-19-36(28(2)25-31)43-37-27-35(39(46)33-16-10-9-15-32(33)37)40(47)42-21-11-12-24-48-38-20-17-30(41(3,4)5)26-34(38)29-13-7-8-14-29/h9-10,15-20,25-27,29,45H,6-8,11-14,21-24H2,1-5H3,(H,42,47)", "smiles": "O=C(NCCCCOC1=CC=C(C=C1C2CCCC2)C(C)(C)C)C3=CC(=NC4=CC=C(C=C4C)N(CC)CCO)C=5C=CC=CC5C3=O"}, {"compound_id": 3201017, "pref_name": "4-(METHYLAMINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "FWHRLKTXFMRLDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N3O/c1-9-7(6(8)11)2-4-10-5-3-7/h9-10H,2-5H2,1H3,(H2,8,11)", "smiles": "CNC1(CCNCC1)C(=O)N"}, {"compound_id": 3427365, "pref_name": "IMIDAZOLE-1-CARBOXYLIC ACID PHENYLAMIDE", "inchikey": "KPPADAGTNGHGBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O/c14-10(13-7-6-11-8-13)12-9-4-2-1-3-5-9/h1-8H,(H,12,14)", "smiles": "O=C(Nc1ccccc1)n2ccnc2"}, {"compound_id": 3228458, "pref_name": "P-[5-AMINO-4-[[2-METHOXY-5-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-3-METHYL-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "BPJPCVRJAVFDHM-UHFFFAOYSA-N", "inchi": "InChI=1/C19H21N5O10S3/c1-12-18(19(20)24(23-12)13-3-5-14(6-4-13)36(27,28)29)22-21-16-11-15(7-8-17(16)33-2)35(25,26)10-9-34-37(30,31)32/h3-8,11H,9-10,20H2,1-2H3,(H,27,28,29)(H,30,31,32)", "smiles": "O=S(=O)(O)OCCS(=O)(=O)C1=CC=C(OC)C(N=NC=2C(=NN(C3=CC=C(C=C3)S(=O)(=O)O)C2N)C)=C1"}, {"compound_id": 3241299, "pref_name": "1,2-PROPANEDIONE, 1-PHENYL-, 2-[O-(ETHOXYCARBONYL)OXIME]", "inchikey": "YDMWUMUNUXUYKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO4/c1-3-16-12(15)17-13-9(2)11(14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b13-9+", "smiles": "CCOC(=O)O/N=C(C)/C(=O)c1ccccc1"}, {"compound_id": 3456830, "pref_name": "5-(4-BROMO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "IDNIJCPWFXBDNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrNO2PS/c1-12-14(15)11-6-9(13-14)7-2-4-8(10)5-3-7/h2-5,9H,6H2,1H3,(H,11,15)", "smiles": "COP1(=S)NCC(O1)c2ccc(Br)cc2"}, {"compound_id": 3436797, "pref_name": "6-IODO-2-[2-(PHENYLAMINO)BENZYL]-3-[5-(3-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YLAMINO]QUINAZOLIN-4(3H)-ONE", "inchikey": "QZGGFUVFYBNEQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H25IN6O2/c31-21-13-14-26-24(17-21)30(39)37(36-28-18-27(34-35-28)19-8-6-11-23(38)15-19)29(33-26)16-20-7-4-5-12-25(20)32-22-9-2-1-3-10-22/h1-15,17,27,32,34,38H,16,18H2,(H,35,36)", "smiles": "Oc1cccc(c1)C2CC(=NN2)NN3C(=Nc4ccc(I)cc4C3=O)Cc5ccccc5Nc6ccccc6"}, {"compound_id": 3219105, "pref_name": "2-AMINO-6-BENZOYL-1-[(ISOPROPYL)SULPHONYL]-1H-BENZIMIDAZOLE", "inchikey": "SXUXQJLILGMLOR-UHFFFAOYSA-N", "inchi": "InChI=1/C17H17N3O3S/c1-11(2)24(22,23)20-15-10-13(8-9-14(15)19-17(20)18)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,18,19)", "smiles": "O=C(C=1C=CC=CC1)C=2C=CC=3N=C(N)N(C3C2)S(=O)(=O)C(C)C"}, {"compound_id": 3253611, "pref_name": "ACETIC ACID, BIS[[(DIMETHYLAMINO)THIOXOMETHYL]THIO]-, METHYL ESTER", "inchikey": "JBYHBIUXSCRTHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2O2S4/c1-10(2)8(14)16-7(6(12)13-5)17-9(15)11(3)4/h7H,1-5H3", "smiles": "COC(=O)C(SC(=S)N(C)C)SC(=S)N(C)C"}, {"compound_id": 3203115, "pref_name": "C10, 10 EO CARBOXYMETHYLATED ACID", "inchikey": "XDENYZRGBGVXCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O12/c1-2-3-4-5-6-7-8-9-10-33-11-12-34-13-14-35-15-16-36-17-18-37-19-20-38-21-22-39-23-24-40-25-26-41-27-28-42-29-30(31)32/h2-29H2,1H3,(H,31,32)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCC"}, {"compound_id": 3430907, "pref_name": "SILAFLUOFEN", "inchikey": "HPYNBECUCCGGPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3", "smiles": "CCOc1ccc(cc1)[Si](C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2"}, {"compound_id": 3446474, "pref_name": "2-(3,5-DIFLUORO-3'-METHOXYBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "OMPATGZMNFWVOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25)", "smiles": "COc1cccc(c1)c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2"}, {"compound_id": 3445061, "pref_name": "DIETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "XOBPKDDUMWVPPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN2O4S/c1-5-28-21(26)17-12(3)24-13(4)18(22(27)29-6-2)19(17)16-11-30-20(25-16)14-7-9-15(23)10-8-14/h7-11,19,24H,5-6H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OCC)C"}, {"compound_id": 3258370, "pref_name": "DICIFERRON", "inchikey": "DQDPHYIOHLHDCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21O/c1-11(10-14(2,3)4)9-13(15)12-7-5-6-8-12/h5-8,11H,9-10H2,1-4H3/q-1", "smiles": "[Fe++].CC(CC(=O)c1[cH-]ccc1)CC(C)(C)C.[cH-]2cccc2"}, {"compound_id": 3215832, "pref_name": "(P-ACETYLPHENOXY)ACETIC ACID", "inchikey": "KMXZEXUYXUMHEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-7(11)8-2-4-9(5-3-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)", "smiles": "CC(=O)c1ccc(OCC(=O)O)cc1"}, {"compound_id": 3456672, "pref_name": "3-(3,7-DIMETHYLOCT-6-ENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "BPUJYSBIXUTRRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21F3OS/c1-10(2)5-4-6-11(3)7-8-18-9-12(17)13(14,15)16/h5,11H,4,6-9H2,1-3H3", "smiles": "CC(CCSCC(=O)C(F)(F)F)CCC=C(C)C"}, {"compound_id": 3442887, "pref_name": "N,N'-BIS-QUINAZOLIN-4-YLBENZENE-1,4-DIAMINE", "inchikey": "QASMZYQSVLOEGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N6/c1-3-7-19-17(5-1)21(25-13-23-19)27-15-9-11-16(12-10-15)28-22-18-6-2-4-8-20(18)24-14-26-22/h1-14H,(H,23,25,27)(H,24,26,28)", "smiles": "N(c1ccc(Nc2ncnc3ccccc23)cc1)c4ncnc5ccccc45"}, {"compound_id": 3202180, "pref_name": "N,N-DIETHYL-1,1-DIMETHYLSILYLAMINE", "inchikey": "KYIHWAKEVGKFOA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H17NSi/c1-5-7(6-2)8(3)4/h8H,5-6H2,1-4H3", "smiles": "N(CC)(CC)[SiH](C)C"}, {"compound_id": 3232091, "pref_name": "1,6-HEXANEDIAMINE, N-BUTYLIDENE-", "inchikey": "UCCHHQBTFYDPMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N2/c1-2-3-9-12-10-7-5-4-6-8-11/h9H,2-8,10-11H2,1H3/b12-9+", "smiles": "CCCC=NCCCCCCN"}, {"compound_id": 3440190, "pref_name": "METHYL N-(1-(4-BROMOPHENYL)-3-(2,6-DIFLUOROBENZOYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "RPNFKTIQQBIXTF-BHGWPJFGSA-N", "inchi": "InChI=1S/C19H17BrF2N4O4S2/c1-11(31-3)24-30-19(29)25(2)32-26(13-9-7-12(20)8-10-13)18(28)23-17(27)16-14(21)5-4-6-15(16)22/h4-10H,1-3H3,(H,23,27,28)/b24-11+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(Br)cc2)\\C"}, {"compound_id": 3254861, "pref_name": "BENZENE, 1,3-DIBROMO-5-METHYL-", "inchikey": "DPKKOVGCHDUSAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Br2/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3", "smiles": "Cc1cc(Br)cc(Br)c1"}, {"compound_id": 3225668, "pref_name": "9,13-DIMETHYLTETRADECATETRAEN-5-ONE", "inchikey": "WRLLYDMPXHJAQQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O/c1-5-6-12-16(17)13-8-11-15(4)10-7-9-14(2)3/h5-6,8,11-14H,1,7,9-10H2,2-4H3", "smiles": "O=C(C=CC=C)C=CC=C(C)CCCC(C)C"}, {"compound_id": 3254839, "pref_name": "O-DEMETHYLDILTIAZEM", "inchikey": "ALISTFINEQANJP-UXHICEINSA-N", "inchi": "InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3/t19-,20+/m1/s1", "smiles": "CC(=O)O[C@@H]1[C@H](c2ccc(cc2)O)Sc2ccccc2N(CCN(C)C)C1=O"}, {"compound_id": 3444735, "pref_name": "2-(2-(3-(2,5-DIMETHYLFURAN-3-YL)-3-OXOPROP-1-ENYL)PHENOXY)ACETIC ACID", "inchikey": "DBMKXFAIIFNDHO-BQYQJAHWSA-N", "inchi": "InChI=1S/C17H16O5/c1-11-9-14(12(2)22-11)15(18)8-7-13-5-3-4-6-16(13)21-10-17(19)20/h3-9H,10H2,1-2H3,(H,19,20)/b8-7+", "smiles": "Cc1oc(C)c(c1)C(=O)\\C=C\\c2ccccc2OCC(=O)O"}, {"compound_id": 3210388, "pref_name": "TETRAHYDRO-1,3-BIS(HYDROXYMETHYL)-5-PROPYL-1,3,5-TRIAZIN-2(1H)-ONE", "inchikey": "OKTQWTOTDZMNHS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17N3O3/c1-2-3-9-4-10(6-12)8(14)11(5-9)7-13/h12-13H,2-7H2,1H3", "smiles": "O=C1N(CO)CN(CN1CO)CCC"}, {"compound_id": 3200599, "pref_name": "TRIS(TRIDECYL)AMINE", "inchikey": "GDSGXRQXKTWBOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H81N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40(38-35-32-29-26-23-20-17-14-11-8-5-2)39-36-33-30-27-24-21-18-15-12-9-6-3/h4-39H2,1-3H3", "smiles": "CCCCCCCCCCCCCN(CCCCCCCCCCCCC)CCCCCCCCCCCCC"}, {"compound_id": 3431950, "pref_name": "CHLOROPICRIN", "inchikey": "LFHISGNCFUNFFM-UHFFFAOYSA-N", "inchi": "InChI=1S/CCl3NO2/c2-1(3,4)5(6)7", "smiles": "[O-][N+](=O)C(Cl)(Cl)Cl"}, {"compound_id": 2321442, "pref_name": "CYCLANDELATE", "inchikey": "WZHCOOQXZCIUNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3", "smiles": "CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1"}, {"compound_id": 3459690, "pref_name": "1,6-BIS(10H-BENZO[B]PYRIDO[2,3-E][1,4]THIAZIN-10-YL]HEXANE", "inchikey": "YKVJLHBBVXPTPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N4S2/c1(7-19-31-21-11-3-5-13-23(21)33-25-15-9-17-29-27(25)31)2-8-20-32-22-12-4-6-14-24(22)34-26-16-10-18-30-28(26)32/h3-6,9-18H,1-2,7-8,19-20H2", "smiles": "C(CCCN1c2ccccc2Sc3cccnc13)CCN4c5ccccc5Sc6cccnc46"}, {"compound_id": 3206701, "pref_name": "ETHANOL, 2,2'-[(3-CHLOROPHENYL)IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "XLWDHQUMQZTMRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClNO4/c1-11(17)19-8-6-16(7-9-20-12(2)18)14-5-3-4-13(15)10-14/h3-5,10H,6-9H2,1-2H3", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cccc(Cl)c1"}, {"compound_id": 3197844, "pref_name": "DISODIUM 8-[(4-AMINO-2,5-DIMETHOXYPHENYL)AZO]-5-[(3-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "AFBIPPFHGMHBSS-UHFFFAOYSA-L", "inchi": "InChI=1/C24H21N5O8S2.2Na/c1-36-23-13-22(24(37-2)12-19(23)25)29-28-21-9-8-20(17-7-6-16(11-18(17)21)39(33,34)35)27-26-14-4-3-5-15(10-14)38(30,31)32;;/h3-13H,25H2,1-2H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC=3C=C(OC)C(N)=CC3OC)C=4C=C(C=CC24)S(=O)(=O)[O-])C1"}, {"compound_id": 3246406, "pref_name": "SYRINGIC ACID", "inchikey": "JMSVCTWVEWCHDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)", "smiles": "COc1cc(cc(OC)c1O)C(O)=O"}, {"compound_id": 3215399, "pref_name": "TRIS(4-ISOPROPYLPHENYL) PHOSPHATE", "inchikey": "ANVREEJNGJMLOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3", "smiles": "CC(C)c1ccc(OP(=O)(Oc2ccc(cc2)C(C)C)Oc2ccc(cc2)C(C)C)cc1"}, {"compound_id": 3455475, "pref_name": "N-(3-CHLORO-2-METHYLPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "HZHFXOQQPMEQDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClF3N2O3/c1-8-10(16)5-4-6-11(8)21(3)12(22)7-23-14-9(2)13(20-24-14)15(17,18)19/h4-6H,7H2,1-3H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2cccc(Cl)c2C"}, {"compound_id": 3221808, "pref_name": "ASOCAINOL", "inchikey": "IORHSKBXWWSQME-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31NO3/c1-28-16-15-20-10-13-23(30-2)18-24(20)26-21(11-14-25(31-3)27(26)29)17-22(28)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,18,22,29H,9,12,15-17H2,1-3H3", "smiles": "COc1ccc2CCN(C)C(CCc3ccccc3)Cc4ccc(OC)c(O)c4c2c1;[H+].[Cl-].COc1ccc2CCN(C)C(CCc3ccccc3)Cc4ccc(OC)c(O)c4c2c1"}, {"compound_id": 3235429, "pref_name": "BENZOIN OXIME", "inchikey": "WAKHLWOJMHVUJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c16-14(12-9-5-2-6-10-12)13(15-17)11-7-3-1-4-8-11/h1-10,14,16-17H", "smiles": "ON=C(C(O)c1ccccc1)c2ccccc2"}, {"compound_id": 3248336, "pref_name": "TERBUCARB", "inchikey": "PNRAZZZISDRWMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO2/c1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7/h9-10H,1-8H3,(H,18,19)", "smiles": "CNC(=O)Oc1c(cc(C)cc1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3247921, "pref_name": "IODONONAFLUORO-T-BUTANE", "inchikey": "WIKBZUXHNPONPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F9I/c5-2(6,7)1(14,3(8,9)10)4(11,12)13", "smiles": "FC(C(C(F)(F)F)(C(F)(F)F)I)(F)F"}, {"compound_id": 3227401, "pref_name": "TETRASODIUM 7,7'-[CARBONYLBIS[IMINO(3-METHOXY-4,1-PHENYLENE)AZO]]BISNAPHTHALENE-1,3-DISULPHONATE", "inchikey": "IYQIZSSDYZJUES-UHFFFAOYSA-J", "inchi": "InChI=1/C35H28N6O15S4.4Na/c1-55-31-15-23(40-38-21-5-3-19-11-25(57(43,44)45)17-33(27(19)13-21)59(49,50)51)7-9-29(31)36-35(42)37-30-10-8-24(16-32(30)56-2)41-39-22-6-4-20-12-26(58(46,47)48)18-34(28(20)14-22)60(52,53)54;;;;/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C3C=C(C=C(C3=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1OC)NC4=CC=C(N=NC5=CC=C6C=C(C=C(C6=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C4OC"}, {"compound_id": 3229638, "pref_name": "N-(2-PHENOXYETHYL)PROPYLAMINE", "inchikey": "FBRGWNDXBBWEHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-2-8-12-9-10-13-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3", "smiles": "CCCNCCOc1ccccc1"}, {"compound_id": 3231068, "pref_name": "1,3-DIMETHYLPYRROLIDINE-2,5-DIONE", "inchikey": "NIXKACOKLPRDMY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9NO2/c1-4-3-5(8)7(2)6(4)9/h4H,3H2,1-2H3", "smiles": "O=C1N(C(=O)C(C)C1)C"}, {"compound_id": 3237150, "pref_name": "BENZENESULFONYL FLUORIDE, 3-NITRO-", "inchikey": "CWFLJNDQTKMBAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4FNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1cc(ccc1)S(=O)(=O)F"}, {"compound_id": 3249002, "pref_name": "ETHANOL, 2-[(3-AMINO-4-METHOXYPHENYL)SULFONYL]-", "inchikey": "DERMVGUSAPXPSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO4S/c1-14-9-3-2-7(6-8(9)10)15(12,13)5-4-11/h2-3,6,11H,4-5,10H2,1H3", "smiles": "COc1c(N)cc(cc1)S(=O)(=O)CCO"}, {"compound_id": 3237313, "pref_name": "1-BENZYL-4-HYDROXYPIPERIDINE-4-CARBONITRILE", "inchikey": "XQRLXUYZKZXSBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O/c14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12/h1-5,16H,6-10H2", "smiles": "OC1(CCN(Cc2ccccc2)CC1)C#N"}, {"compound_id": 3249887, "pref_name": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-HENICOSAFLUOROUNDECYL ACRYLATE", "inchikey": "FPBNSCOPAZCJAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H5F21O2/c1-2-4(36)37-3-5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h2H,1,3H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C"}, {"compound_id": 2321517, "pref_name": "ALVELESTAT", "inchikey": "QNQZWEGMKJBHEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)", "smiles": "Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1"}, {"compound_id": 3444437, "pref_name": "((4AS,8AS)-4-(4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)OCTAHYDROQUINOXALIN-1(2H)-YL)(5-METHYLFURAN-2-YL)METHANONE HYDROCHLORIDE", "inchikey": "LHQZAGFDSDUQIS-APTPAJQOSA-N", "inchi": "InChI=1S/C24H29N5O4.ClH/c1-14-8-9-19(33-14)23(30)28-10-11-29(18-7-5-4-6-17(18)28)24-26-16-13-21(32-3)20(31-2)12-15(16)22(25)27-24;/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3,(H2,25,26,27);1H/t17-,18-;/m0./s1", "smiles": "Cl.COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@H]4CCCC[C@H]34)C(=O)c5oc(C)cc5"}, {"compound_id": 3196929, "pref_name": "(2S,3S,4S,5R)-4-[[3-AMINO-5-(5-METHYL-2,4-DIOXOPYRIMIDIN-1-YL)OXOLAN-2-YL]METHOXY]-3,5,6-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "RDVUSEMLHAXQRK-SMNQMHOSSA-N", "inchi": "InChI=1S/C16H23N3O10/c1-5-3-19(16(26)18-13(5)22)8-2-6(17)7(28-8)4-27-11-9(20)12(14(23)24)29-15(25)10(11)21/h3,6-12,15,20-21,25H,2,4,17H2,1H3,(H,23,24)(H,18,22,26)/t6?,7?,8?,9-,10+,11-,12-,15?/m0/s1", "smiles": "Cc1cn(C2CC(C(CO[C@H]3[C@@H]([C@@H](C(=O)O)OC([C@@H]3O)O)O)O2)N)c(=O)nc1O"}, {"compound_id": 3214613, "pref_name": "2-(2-AMINOPROPYL)PHENOL", "inchikey": "BCYNCBWCTHFJIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6,10H2,1H3", "smiles": "CC(Cc1ccccc1O)N"}, {"compound_id": 3457165, "pref_name": "N-(2,4-DINITROPHENYL)-4-METHYL-3-NITROBENZENESULFONAMIDE", "inchikey": "FUIWAJMDMHFRPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O8S/c1-8-2-4-10(7-12(8)16(20)21)26(24,25)14-11-5-3-9(15(18)19)6-13(11)17(22)23/h2-7,14H,1H3", "smiles": "Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3206366, "pref_name": "SULFURIC ACID 2,4-DINITROBENZYL ESTER", "inchikey": "ZKVQMAQWFWHLEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O8S/c10-8(11)6-2-1-5(4-17-18(14,15)16)7(3-6)9(12)13/h1-3H,4H2,(H,14,15,16)", "smiles": "c1cc(cc(c1COS(=O)(=O)O)N(=O)=O)N(=O)=O"}, {"compound_id": 3457930, "pref_name": "N-(2-(4-METHOXY-7H-PYRIDO[2,3,4-KL]ACRIDIN-6-YL)ETHYL)-3-METHYLBUT-2-ENAMIDE", "inchikey": "VSRXTBXYVFEZKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N3O2/c1-14(2)12-20(27)24-10-8-15-13-19(28-3)23-21-17(9-11-25-23)16-6-4-5-7-18(16)26-22(15)21/h4-7,9,11-13,26H,8,10H2,1-3H3,(H,24,27)", "smiles": "COc1cc(CCNC(=O)C=C(C)C)c2Nc3ccccc3c4ccnc1c24"}, {"compound_id": 3453878, "pref_name": "(+)-ISOALTHOLACTONE", "inchikey": "ZKIRVBNLJKGIEM-FTYKPCCVSA-N", "inchi": "InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11-,12+,13+/m0/s1", "smiles": "O[C@@H]1[C@@H]2OC(=O)C=C[C@@H]2O[C@@H]1c3ccccc3"}, {"compound_id": 3203507, "pref_name": "BENZENE, 1,3-DIMETHOXY-5-[(1E)-2-PHENYLETHENYL]-", "inchikey": "BIYGTLDPTJMNET-CMDGGOBGSA-N", "smiles": "COC1=CC(OC)=CC(/C=C/C2=CC=CC=C2)=C1"}, {"compound_id": 3244554, "pref_name": "POLY(DIVINYLBENZENE-CO-STYRENE)", "inchikey": "BCIPGSZQUDLGSY-INIZCTEOSA-N", "inchi": "InChI=1S/C24H27NO5/c1-24(2,3)30-22(27)13-12-16(14-26)25-23(28)29-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,14,16,21H,12-13,15H2,1-3H3,(H,25,28)/t16-/m0/s1", "smiles": "[H][C@](CCC(=O)OC(C)(C)C)(C=O)N=C(O)OCC1C2=CC=CC=C2C2=CC=CC=C12"}, {"compound_id": 3216426, "pref_name": "1-BUTYL-3-METHYLIMIDAZOLIUM BROMIDE", "inchikey": "OIWSIWZBQPTDKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2/c1-3-4-5-10-7-6-9(2)8-10/h6-7H,3-5,8H2,1-2H3", "smiles": "[Br-].CCCCN1C[NH+](C)C=C1"}, {"compound_id": 3450862, "pref_name": "N-(4-(4-CYANOPHENOXY)BENZYL)-3-ETHYL-1-METHYL-N-(3-METHYLBUTANOYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WSJCJTIFNREPSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N4O3/c1-5-21-15-24(29(4)28-21)26(32)30(25(31)14-18(2)3)17-20-8-12-23(13-9-20)33-22-10-6-19(16-27)7-11-22/h6-13,15,18H,5,14,17H2,1-4H3", "smiles": "CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)CC(C)C)n(C)n1"}, {"compound_id": 3200705, "pref_name": "2-METHOXY-5-((METHYLAMINO)SULPHONYL)BENZOIC ACID", "inchikey": "TWDGNKWWKCGFNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO5S/c1-10-16(13,14)6-3-4-8(15-2)7(5-6)9(11)12/h3-5,10H,1-2H3,(H,11,12)", "smiles": "CNS(=O)(=O)c1cc(C(=O)O)c(OC)cc1"}, {"compound_id": 3233713, "pref_name": "MUCIDIN", "inchikey": "JSCQSBGXKRTPHZ-SYKZHUKTSA-N", "inchi": "InChI=1S/C16H18O3/c1-13(15(12-18-2)16(17)19-3)8-7-11-14-9-5-4-6-10-14/h4-12H,1-3H3/b11-7+,13-8-,15-12+", "smiles": "C/C(=C/C=C/c1ccccc1)/C(=COC)/C(=O)OC"}, {"compound_id": 3219007, "pref_name": "14H-ANTHRA[2,1,9-MNA]THIOXANTHEN-14-ONE", "inchikey": "NVNWZZLOQBHTCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H12OS/c24-23-17-7-2-1-5-13(17)15-11-12-20-22-16(9-10-18(23)21(15)22)14-6-3-4-8-19(14)25-20/h1-12H", "smiles": "O=c1c2ccccc2c2ccc3sc4ccccc4c4ccc1c2c34"}, {"compound_id": 3262139, "pref_name": "BEVANTOLOL", "inchikey": "HXLAFSUPPDYFEO-KRWDZBQOSA-N", "inchi": "InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1", "smiles": "COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC"}, {"compound_id": 3432637, "pref_name": "PYRAFLUFEN-ETHYL", "inchikey": "APTZNLHMIGJTEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3", "smiles": "CCOC(=O)COc1cc(c(F)cc1Cl)c2nn(C)c(OC(F)F)c2Cl"}, {"compound_id": 3225453, "pref_name": "4-CHLORO-A,A'-BIS(5-CHLORO-2-HYDROXYPHENYL)-2,6-XYLENOL", "inchikey": "FXHQZEJEBWTOJA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H15Cl3O3/c21-15-1-3-18(24)11(7-15)5-13-9-17(23)10-14(20(13)26)6-12-8-16(22)2-4-19(12)25/h1-4,7-10,24-26H,5-6H2", "smiles": "ClC1=CC=C(O)C(=C1)CC2=CC(Cl)=CC(=C2O)CC3=CC(Cl)=CC=C3O"}, {"compound_id": 3214997, "pref_name": "4-(BUT-3-EN-1-YLOXYCARBONYL)BENZOIC ACID", "inchikey": "TYARZXLQTHCHIP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O4/c1-2-3-8-16-12(15)10-6-4-9(5-7-10)11(13)14/h2,4-7H,1,3,8H2,(H,13,14)", "smiles": "O=C(O)C1=CC=C(C=C1)C(=O)OCCC=C"}, {"compound_id": 3233716, "pref_name": "MC\u2010OIAABA", "inchikey": "RMLFSXGWVPECCA-NNOGGRAWSA-N", "inchi": "InChI=1S/C52H68N8O13/c1-10-36-49(67)55-37(21-20-27(2)24-28(3)41(73-9)25-33-16-12-11-13-17-33)29(4)44(62)57-39(51(69)70)22-23-42(61)60(8)32(7)47(65)53-31(6)46(64)58-40(26-35-34-18-14-15-19-38(34)56-48(35)66)50(68)59-43(52(71)72)30(5)45(63)54-36/h11-21,24,28-31,35-37,39-41,43H,7,10,22-23,25-26H2,1-6,8-9H3,(H,53,65)(H,54,63)(H,55,67)(H,56,66)(H,57,62)(H,58,64)(H,59,68)(H,69,70)(H,71,72)/b21-20+,27-24+/t28-,29-,30-,31+,35?,36-,37-,39+,40-,41-,43+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC2c3ccccc3NC2=O)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3241996, "pref_name": "N-PHTHALYLGLYCINE", "inchikey": "WQINSVOOIJDOLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)", "smiles": "OC(=O)CN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3193530, "pref_name": "URIDYLYL(5'<U+2192>3')ADENOSINE", "inchikey": "RNNPIPQLZRGXIG-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)18-13(31)14(7(3-27)36-18)38-39(33,34)35-4-8-11(29)12(30)17(37-8)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)", "smiles": "O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OC3C(O)C(OC3CO)N4C=NC=5C(=NC=NC54)N)C(O)C2O"}, {"compound_id": 3449783, "pref_name": "N-METHYL-3-(4-PHENOXYPHENOXY)-N-PROPYLPROPAN-1-AMINE", "inchikey": "PWOGNIVTTMGRHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO2/c1-3-14-20(2)15-7-16-21-17-10-12-19(13-11-17)22-18-8-5-4-6-9-18/h4-6,8-13H,3,7,14-16H2,1-2H3", "smiles": "CCCN(C)CCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 2321382, "pref_name": "PAPAVERETUM", "inchikey": "IAWXESBTFLIKNX-MMWHECRDSA-N", "inchi": "InChI=1S/C20H21NO4.C18H21NO3.C17H19NO3/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h5-8,10-12H,9H2,1-4H3;3-6,11-13,17,20H,7-9H2,1-2H3;2-5,10-11,13,16,19-20H,6-8H2,1H3/t;11-,12+,13-,17?,18-;10-,11+,13-,16-,17-/m.00/s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.COc1ccc2c3c1OC1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314"}, {"compound_id": 3253683, "pref_name": "5-[2-ALLYLIDENE-3-(1,3-DIETHYLHEXAHYDRO-4,6-DIOXO-2-THIOXOPYRIMIDIN-5-YL)]-1,3-DIETHYLDIHYDRO-2-THIOXO-1H,5H-PYRIMIDINE-4,6-DIONE", "inchikey": "VJYNRXFXHKIGLT-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24N4O4S2/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27/h9-12H,5-8H2,1-4H3", "smiles": "O=C1C(=CC=CC2C(=O)N(C(=S)N(C2=O)CC)CC)C(=O)N(C(=S)N1CC)CC"}, {"compound_id": 3207563, "pref_name": "N-(2-AMINOETHYL)-9-OCTADECENAMIDE", "inchikey": "NEAVWSTWAPWAPP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21/h9-10H,2-8,11-19,21H2,1H3,(H,22,23)", "smiles": "O=C(NCCN)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3451219, "pref_name": "2-(4-BROMOPHENYL)-5-[4-(1H-PYRROL-1-YL)PHENYL]-1,3,4-OXADIAZOLE", "inchikey": "DNRRUJFNNMTGMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BrN3O/c19-15-7-3-13(4-8-15)17-20-21-18(23-17)14-5-9-16(10-6-14)22-11-1-2-12-22/h1-12H", "smiles": "Brc1ccc(cc1)c2oc(nn2)c3ccc(cc3)n4cccc4"}, {"compound_id": 3222464, "pref_name": "METHYL D-PROLINATE", "inchikey": "BLWYXBNNBYXPPL-RXMQYKEDSA-N", "inchi": "InChI=1/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3", "smiles": "COC(=O)[C@H]1CCCN1"}, {"compound_id": 3426859, "pref_name": "(BRL 37,344)(4-{2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ETHYLAMINO]-PROPYL}-PHENOXY)-ACETIC ACID ", "inchikey": "ZGGNJJJYUVRADP-ACJLOTCBSA-N", "inchi": "InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1", "smiles": "C[C@H](Cc1ccc(OCC(=O)O)cc1)NC[C@H](O)c2cccc(Cl)c2"}, {"compound_id": 3246347, "pref_name": "UREDOFOS", "inchikey": "NDXFLHPUUKVXLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N4O6PS2/c1-4-28-30(25,29-5-2)22-19(31)21-17-9-7-6-8-16(17)20-18(24)23-32(26,27)15-12-10-14(3)11-13-15/h6-13H,4-5H2,1-3H3,(H2,20,23,24)(H2,21,22,25,31)", "smiles": "CCO[P](=O)(NC(=S)Nc1ccccc1NC(=O)N[S](=O)(=O)c2ccc(C)cc2)OCC"}, {"compound_id": 3217732, "pref_name": "2,3-DICHLOROPROPIONAMIDE", "inchikey": "SQGUQSRDWXDLIH-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5Cl2NO/c4-1-2(5)3(6)7/h2H,1H2,(H2,6,7)", "smiles": "O=C(N)C(Cl)CCl"}, {"compound_id": 3243359, "pref_name": "4-ISOPROPYLPHENYLACETIC ACID", "inchikey": "RERBQXVRXYCGLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-8(2)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)", "smiles": "CC(C)c1ccc(CC(=O)[O-])cc1"}, {"compound_id": 3448145, "pref_name": "3-ALLYL-6-BROMO-2-PROPOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "DCMFDEQCKAMOFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17BrNO2PS/c1-3-7-15-10-11-9-12(14)5-6-13(11)17-18(15,19)16-8-4-2/h3,5-6,9H,1,4,7-8,10H2,2H3", "smiles": "CCCOP1(=S)Oc2ccc(Br)cc2CN1CC=C"}, {"compound_id": 3260931, "pref_name": "BENZENE, 1,1'-SULFONYLBIS(4-NITRO- (9CI)", "inchikey": "BVHNGWRPAFKGFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H", "smiles": "[O-][N+](=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3201109, "pref_name": "ETHANEDIAMIDE, N-(2-ETHOXYPHENYL)-N'-(2-ETHYLPHENYL)-", "inchikey": "YIMHRDBSVCPJOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22)", "smiles": "CCOc1ccccc1NC(=O)C(=O)Nc1ccccc1CC"}, {"compound_id": 3439368, "pref_name": "(4-TERT-BUTYL-PHENYL)-[1-(2,4-DIFLUORO-PHENYL)-BUT-3-ENY]-AMINE", "inchikey": "OZCDPSJAWJIZBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23F2N/c1-5-6-19(17-12-9-15(21)13-18(17)22)23-16-10-7-14(8-11-16)20(2,3)4/h5,7-13,19,23H,1,6H2,2-4H3", "smiles": "CC(C)(C)c1ccc(NC(CC=C)c2ccc(F)cc2F)cc1"}, {"compound_id": 3201985, "pref_name": "ESTRA-1,3,5(10)-TRIENE-3,17\u00df-DIOL BIS(CYCLOPENTANEPROPIONATE)", "inchikey": "PVDLDDBZCWVZBX-FTWOUWFXSA-N", "inchi": "InChI=1/C34H48O4/c1-34-21-20-28-27-15-13-26(37-32(35)18-10-23-6-2-3-7-23)22-25(27)12-14-29(28)30(34)16-17-31(34)38-33(36)19-11-24-8-4-5-9-24/h13,15,22-24,28-31H,2-12,14,16-21H2,1H3", "smiles": "O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(OC(=O)CCC5CCCC5)CCC34)CCC6CCCC6"}, {"compound_id": 3234432, "pref_name": "LYCORENINE", "inchikey": "VHYYSQODIQWPDO-PILAGYSTSA-N", "smiles": "CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4[C@H](O3)O)OC)OC"}, {"compound_id": 3225152, "pref_name": "SULCOFURON", "inchikey": "MKUMTCOTMQPYTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)", "smiles": "OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3248880, "pref_name": "MONO-C12 ALKYL SULFOSUCCINATE", "inchikey": "GXJHFVAYHCXDQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O7S/c1-2-3-4-5-6-7-8-9-10-11-12-23-15(17)13-14(16(18)19)24(20,21)22/h14H,2-13H2,1H3,(H,18,19)(H,20,21,22)", "smiles": "CCCCCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O"}, {"compound_id": 3426855, "pref_name": "KOJIC ACID", "inchikey": "BEJNERDRQOWKJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2", "smiles": "OCC1=CC(=O)C(=CO1)O"}, {"compound_id": 3451532, "pref_name": "4-PHENYL-2-(BENZOYL-N,N-DIACETYL-HYDRAZINYL)-1,3-SELENAZOLE", "inchikey": "RTIYBQGZUKTWHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O3Se/c1-14(24)22(19(26)17-11-7-4-8-12-17)23(15(2)25)20-21-18(13-27-20)16-9-5-3-6-10-16/h3-13H,1-2H3", "smiles": "CC(=O)N(N(C(=O)C)C1=NC(=C[Se]1)c2ccccc2)C(=O)c3ccccc3"}, {"compound_id": 3211704, "pref_name": "5-ACETYL-1,3-PHENYLENE DIACETATE", "inchikey": "QODJHYBESCIPOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O5/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-6H,1-3H3", "smiles": "CC(=O)Oc1cc(cc(OC(=O)C)c1)C(=O)C"}, {"compound_id": 3253384, "pref_name": "FORTICINE", "inchikey": "NEMWYOKGHGSVSC-MEJCXAHJSA-N", "smiles": "C[C@H]1CC[C@H]2[C@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C"}, {"compound_id": 3211251, "pref_name": "BUTANE, 1,2-DICHLORO-2-METHYL-", "inchikey": "KVPMOKIQASUYOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10Cl2/c1-3-5(2,7)4-6/h3-4H2,1-2H3", "smiles": "CCC(C)(Cl)CCl"}, {"compound_id": 3240553, "pref_name": "(2,4-DICHLOROBENZYL)DIMETHYL[3-[(1-OXOTETRADECYL)AMINO]PROPYL]AMMONIUM CHLORIDE", "inchikey": "YJNZATAWYFDGHO-UHFFFAOYSA-N", "inchi": "InChI=1/C26H44Cl2N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-16-26(31)29-19-15-20-30(2,3)22-23-17-18-24(27)21-25(23)28;/h17-18,21H,4-16,19-20,22H2,1-3H3;1H", "smiles": "[Cl-].O=C(NCCC[N+](C)(C)CC1=CC=C(Cl)C=C1Cl)CCCCCCCCCCCCC"}, {"compound_id": 3439547, "pref_name": "DIPHENETHYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE ", "inchikey": "VBKGBQCHDLHFDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28ClN3O4/c1-18-22(27(33)35-15-13-20-9-5-3-6-10-20)24(25-26(29)31-17-30-25)23(19(2)32-18)28(34)36-16-14-21-11-7-4-8-12-21/h3-12,17,24,32H,13-16H2,1-2H3,(H,30,31)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)OCCc2ccccc2)c3nc[nH]c3Cl)C(=O)OCCc4ccccc4"}, {"compound_id": 3440891, "pref_name": "5-METHOXY-N-(3,4,5-TRIFLUOROPHENYL)-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "GKYXMPBUURZRQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8F3N5O3S/c1-23-9-2-3-20-11(16-9)17-12(18-20)24(21,22)19-6-4-7(13)10(15)8(14)5-6/h2-5,19H,1H3", "smiles": "COc1ccn2nc(nc2n1)S(=O)(=O)Nc3cc(F)c(F)c(F)c3"}, {"compound_id": 3450334, "pref_name": "N-(2,4-DIHYDROXYTHIOBENZOYL)-4-FLUOROPHENYLTHIOSEMICARBAZYDE", "inchikey": "XBWHGEUMNZWJJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12FN3O2S2/c15-8-1-3-9(4-2-8)16-14(22)18-17-13(21)11-6-5-10(19)7-12(11)20/h1-7,19-20H,(H,17,21)(H2,16,18,22)", "smiles": "Oc1ccc(C(=S)NNC(=S)Nc2ccc(F)cc2)c(O)c1"}, {"compound_id": 3217163, "pref_name": "BENZOXAZOLE, 2,2'-(1,2-ETHENEDIYL)BIS[5-METHYL-", "inchikey": "VKRZNAWSCAUDRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O2/c1-11-3-5-15-13(9-11)19-17(21-15)7-8-18-20-14-10-12(2)4-6-16(14)22-18/h3-10H,1-2H3/b8-7+", "smiles": "Cc1cc2c(oc(/C=C/c3nc4c(o3)ccc(C)c4)n2)cc1"}, {"compound_id": 2125978, "pref_name": "BIAPENEM", "inchikey": "MRMBZHPJVKCOMA-YJFSRANCSA-N", "inchi": "InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12"}, {"compound_id": 3454775, "pref_name": "2-(2,6-DIETHYL-4-METHYLPHENYL)-7-HYDROXY-7-METHYLTETRAHYDROPYRAZOLO[1,2-A][1,2]DIAZEPINE-1,3(2H,5H)-DIONE", "inchikey": "JYIPNENWFKXABY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O3/c1-5-14-11-13(3)12-15(6-2)16(14)17-18(23)21-9-7-20(4,25)8-10-22(21)19(17)24/h11-12,17,25H,5-10H2,1-4H3", "smiles": "CCc1cc(C)cc(CC)c1C2C(=O)N3CCC(C)(O)CCN3C2=O"}, {"compound_id": 3198491, "pref_name": "5-(1,1-DIMETHYLHEPTYL)-1,3-DIMETHOXYBENZENE", "inchikey": "MYYOUJBZUGHFNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-6-7-8-9-10-17(2,3)14-11-15(18-4)13-16(12-14)19-5/h11-13H,6-10H2,1-5H3", "smiles": "CCCCCCC(C)(C)c1cc(OC)cc(OC)c1"}, {"compound_id": 3444506, "pref_name": "4-(3-((5-(N-ETHYL-N-PHENYLSULFAMOYL)-3-METHYLNAPHTHALEN-1-YL)(PHENYL)AMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "ZVGFLGBNKLCTMC-LSDHQDQOSA-N", "inchi": "InChI=1S/C38H34N2O7S/c1-5-39(30-13-8-6-9-14-30)48(44,45)37-18-12-17-32-33(37)23-26(2)24-34(32)40(31-15-10-7-11-16-31)38(43)22-20-29-19-21-35(46-27(3)41)36(25-29)47-28(4)42/h6-25H,5H2,1-4H3/b22-20+", "smiles": "CCN(c1ccccc1)S(=O)(=O)c2cccc3c(cc(C)cc23)N(C(=O)\\C=C\\c4ccc(OC(=O)C)c(OC(=O)C)c4)c5ccccc5"}, {"compound_id": 3229357, "pref_name": "4,5-DIMETHOXY-O-BENZOQUINONE", "inchikey": "DCNHYWSNHGOKHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3", "smiles": "COC1=CC(=O)C(=O)C=C1OC"}, {"compound_id": 3443198, "pref_name": "3-(N,N-DIMETHYLAMINOETHYL)-2-ETHYL-1H-PYRROLO[3,2-C]PYRIDINE", "inchikey": "SSAOUZNKJBUKRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3/c1-4-12-10(6-8-16(2)3)11-9-14-7-5-13(11)15-12/h5,7,9,15H,4,6,8H2,1-3H3", "smiles": "CCc1[nH]c2ccncc2c1CCN(C)C"}, {"compound_id": 3198933, "pref_name": "DEPROSTIL", "inchikey": "JERCJPRNXXOPNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H38O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h17-18,25H,3-16H2,1-2H3,(H,23,24)", "smiles": "CCCCCC(C)(O)CCC1CCC(=O)C1CCCCCCC(O)=O"}, {"compound_id": 3249367, "pref_name": "ASCORBYL STEARATE", "inchikey": "UWOOMFJLKNMGRW-SIKLNZKXSA-N", "inchi": "InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)30-23-21(28)24(29)31-22(23)19(26)18-25/h19,22,25-26,28H,2-18H2,1H3/t19-,22+/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO"}, {"compound_id": 3436125, "pref_name": "3-CARBAMOYL-1-{[4-(GUANIDO-SULFONYL)-PHENYLCARBAMOYL]-METHYL}-PYRIDINIUM CHLORIDE", "inchikey": "VHGCDKGOPVNPGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N6O4S.ClH/c16-14(23)10-2-1-7-21(8-10)9-13(22)19-11-3-5-12(6-4-11)26(24,25)20-15(17)18;/h1-8H,9H2,(H6-,16,17,18,19,20,22,23);1H", "smiles": "[Cl-].NC(=N)NS(=O)(=O)c1ccc(NC(=O)C[n+]2cccc(c2)C(=O)N)cc1"}, {"compound_id": 3257923, "pref_name": "{4-METHOXY-6-[(6-METHOXY-1H-BENZIMIDAZOLE-2-SULFINYL)METHYL]-5-METHYLPYRIDIN-3-YL}METHANOL", "inchikey": "CMZHQFXXAAIBKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)", "smiles": "CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)CO)OC"}, {"compound_id": 3437082, "pref_name": "4-BENZYL-7-BROMO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "KQJBAABOOCRIDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12BrNO2/c16-12-6-7-13-14(8-12)19-10-15(18)17(13)9-11-4-2-1-3-5-11/h1-8H,9-10H2", "smiles": "Brc1ccc2N(Cc3ccccc3)C(=O)COc2c1"}, {"compound_id": 3240851, "pref_name": "4-METHYLPYRENE", "inchikey": "IXAFAYIIDHDJHN-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12/c1-11-10-14-6-2-4-12-8-9-13-5-3-7-15(11)17(13)16(12)14/h2-10H,1H3", "smiles": "C=1C=C2C=CC3=CC=CC=4C(=CC(C1)=C2C34)C"}, {"compound_id": 3224703, "pref_name": "ETHYL 3-(ETHOXYCARBONYL)-1,4-DIMETHYL-1H-PYRROLE-2-ACETATE", "inchikey": "YWLMDVDPKZKLNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO4/c1-5-17-11(15)7-10-12(13(16)18-6-2)9(3)8-14(10)4/h8H,5-7H2,1-4H3", "smiles": "CCOC(=O)Cc1c(C(=O)OCC)c(C)cn1C"}, {"compound_id": 3442817, "pref_name": "4-ACETYL-2-(3'-HYDROXY)PHENYL-5-METHYL-1-VINYL-2,3-DIHYDRO-1H-1,2,3-TRIAZOLE", "inchikey": "OTKVGPCTKNTOTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O2/c1-4-15-9(2)13(10(3)17)14-16(15)11-6-5-7-12(18)8-11/h4-8,14,18H,1H2,2-3H3", "smiles": "CC(=O)C1=C(C)N(C=C)N(N1)c2cccc(O)c2"}, {"compound_id": 3441864, "pref_name": "6-DECYL-4-METHYL-2H-PYRAN-2-ONE", "inchikey": "FMIVAOXSTHHCGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-3-4-5-6-7-8-9-10-11-15-12-14(2)13-16(17)18-15/h12-13H,3-11H2,1-2H3", "smiles": "CCCCCCCCCCC1=CC(=CC(=O)O1)C"}, {"compound_id": 3206833, "pref_name": "1,3-ISOBENZOFURANDIONE, 4,6-DICHLORO-", "inchikey": "HIOZXJLZFVEQCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl2O3/c9-3-1-4-6(5(10)2-3)8(12)13-7(4)11/h1-2H", "smiles": "Clc1cc2c(C(=O)OC2=O)c(Cl)c1"}, {"compound_id": 3226802, "pref_name": "4-[(9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-1-ANTHRYL)AMINO]PHENYL DIMETHYLSULPHAMATE", "inchikey": "JZYBRLDDDCKRCY-UHFFFAOYSA-N", "inchi": "InChI=1/C22H18N2O6S/c1-24(2)31(28,29)30-14-9-7-13(8-10-14)23-17-11-12-18(25)20-19(17)21(26)15-5-3-4-6-16(15)22(20)27/h3-12,23,25H,1-2H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(O)C13)NC4=CC=C(OS(=O)(=O)N(C)C)C=C4"}, {"compound_id": 3247774, "pref_name": "4-(TRIFLUOROMETHYL)PHENYLHYDRAZINE", "inchikey": "DBNLGTYGKCMLLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7F3N2/c8-7(9,10)5-1-3-6(12-11)4-2-5/h1-4,12H,11H2", "smiles": "NNc1ccc(cc1)C(F)(F)F"}, {"compound_id": 3210412, "pref_name": "2-METHYLTRIDECANOIC ACID", "inchikey": "FZUUHEZQCQGYNX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)", "smiles": "O=C(O)C(C)CCCCCCCCCCC"}, {"compound_id": 3432404, "pref_name": "SID49679642 ", "inchikey": "HOFGETLODCEHBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O4S2/c1-13-3-7-15(8-4-13)23(19,20)17-11-12-18-24(21,22)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)cc2"}, {"compound_id": 3233732, "pref_name": "2,2,2-TRIFLUORO-N-(4-MERCAPTOPHENYL)ACETAMIDE", "inchikey": "WJSDFLAFDAZHPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F3NOS/c9-8(10,11)7(13)12-5-1-3-6(14)4-2-5/h1-4,14H,(H,12,13)", "smiles": "O=C(NC1=CC=C(S)C=C1)C(F)(F)F"}, {"compound_id": 3449084, "pref_name": "E-3,6-EPIDIOXY-1-METHYL-4-ISOPROPYLCYCLOHEXENE", "inchikey": "PAGUSKCEKZOQHZ-UTLUCORTSA-N", "inchi": "InChI=1S/C10H16O2/c1-6(2)8-5-9-7(3)4-10(8)12-11-9/h4,6,8-10H,5H2,1-3H3/t8-,9+,10+/m1/s1", "smiles": "CC(C)[C@H]1C[C@@H]2OO[C@H]1C=C2C"}, {"compound_id": 3226680, "pref_name": "1-(4-(2-PHENYLETHYL)PHENYL)ETHAN-1-ONE", "inchikey": "KIRXEYNVGWVPRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,7-8H2,1H3", "smiles": "CC(=O)c1ccc(CCc2ccccc2)cc1"}, {"compound_id": 3458156, "pref_name": "1-(2-METHOXY)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "JGILAQQWXUBRJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N6O/c1-24-13-9-5-3-7-11(13)15-20-22-17-21-19-14-10-6-2-4-8-12(10)18-16(14)23(15)17/h2-9,18H,1H3", "smiles": "COc1ccccc1c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3257258, "pref_name": "ETHANAMINIUM, N, N, N-TRIMETHYL-2-[(2-METH YL-1-OXO-2-PROPENYL)OX Y]-, CHLORIDE, POLYMER WITH 2-PROPENAMIDE AND N, N,N-TRIMETHYL-2-[(1-OXO-2-PROPENYL)OXY]ETHANA MINIUM CHLORIDE", "inchikey": "PKHXASFHDCFHRE-UHFFFAOYSA-L", "inchi": "InChI=1S/C9H18NO2.C8H16NO2.C3H5NO.2ClH/c1-8(2)9(11)12-7-6-10(3,4)5;1-5-8(10)11-7-6-9(2,3)4;1-2-3(4)5;;/h1,6-7H2,2-5H3;5H,1,6-7H2,2-4H3;2H,1H2,(H2,4,5);2*1H/q2*+1;;;/p-2", "smiles": "Cl.[Cl-].[O-]C(=N)C=C.C[N+](C)(C)CCOC(=O)C=C.CC(=C)C(=O)OCC[N+](C)(C)C"}, {"compound_id": 3225742, "pref_name": "6-NONYL-2,4-XYLENOL", "inchikey": "BPZHOENCTZZEFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O/c1-4-5-6-7-8-9-10-11-16-13-14(2)12-15(3)17(16)18/h12-13,18H,4-11H2,1-3H3", "smiles": "CCCCCCCCCc1cc(C)cc(C)c1O"}, {"compound_id": 3212706, "pref_name": "PHENOL, 2,2'-METHYLENEBIS(6-TERT-BUTYL-4-ISOPROPYL-", "inchikey": "RVVVMCHNTQXDPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H40O2/c1-16(2)18-11-20(24(28)22(14-18)26(5,6)7)13-21-12-19(17(3)4)15-23(25(21)29)27(8,9)10/h11-12,14-17,28-29H,13H2,1-10H3", "smiles": "CC(C)c1cc(Cc2c(O)c(cc(c2)C(C)C)C(C)(C)C)c(O)c(c1)C(C)(C)C"}, {"compound_id": 2123636, "pref_name": "DESVENLAFAXINE SUCCINATE", "inchikey": "ORUUBRMVQCKYHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2.C4H6O4/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8)", "smiles": "CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O"}, {"compound_id": 3453114, "pref_name": "2-BROMO-N'-[(1Z)-(4-FLUOROPHENYL)METHYLENE]-5-METHOXYBENZOHYDRAZIDE", "inchikey": "FGNLBIOUMCZRJF-NVMNQCDNSA-N", "inchi": "InChI=1S/C15H12BrFN2O2/c1-21-12-6-7-14(16)13(8-12)15(20)19-18-9-10-2-4-11(17)5-3-10/h2-9H,1H3,(H,19,20)/b18-9-", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C/c2ccc(F)cc2"}, {"compound_id": 3259537, "pref_name": "TRIS[(1-METHYL-1-PHENYLETHYL)PHENYL] PHOSPHATE", "inchikey": "GRKJROPMIVLNDL-UHFFFAOYSA-N", "inchi": "InChI=1/C45H45O4P/c1-43(2,34-22-10-7-11-23-34)37-28-16-19-31-40(37)47-50(46,48-41-32-20-17-29-38(41)44(3,4)35-24-12-8-13-25-35)49-42-33-21-18-30-39(42)45(5,6)36-26-14-9-15-27-36/h7-33H,1-6H3", "smiles": "O=P(OC=1C=CC=CC1C(C=2C=CC=CC2)(C)C)(OC=3C=CC=CC3C(C=4C=CC=CC4)(C)C)OC=5C=CC=CC5C(C=6C=CC=CC6)(C)C"}, {"compound_id": 3216885, "pref_name": "8-HYDROXY-7-METHOXYISOFLAVONE", "inchikey": "OEPCEMYLDJNBNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-11-7-12-15(18)13(10-5-3-2-4-6-10)9-20-16(12)14(17)8-11/h2-9,17H,1H3", "smiles": "COc1cc2c(=O)c(coc2c(c1)O)c1ccccc1"}, {"compound_id": 3432033, "pref_name": "SID24821459 ", "inchikey": "GFHMCCZEIHMATM-JXMROGBWSA-N", "inchi": "InChI=1S/C15H13NO2/c1-18-13-8-5-12(6-9-13)7-10-15(17)14-4-2-3-11-16-14/h2-11H,1H3/b10-7+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccccn2)cc1"}, {"compound_id": 3229428, "pref_name": "(-)-4,5-DIHYDRO-N-(2,2,2-TRIFLUORO-1-PHENYLETHYL)OXAZOL-2-AMINE", "inchikey": "FYSRTGQDTZCAFG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11F3N2O/c12-11(13,14)9(8-4-2-1-3-5-8)16-10-15-6-7-17-10/h1-5,9H,6-7H2,(H,15,16)", "smiles": "FC(F)(F)C(NC1=NCCO1)C=2C=CC=CC2"}, {"compound_id": 3229984, "pref_name": "1-CYCLOHEXYL-5,5-DIETHYLBARBITURIC ACID", "inchikey": "MWUFANQZMIAZHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3,(H,15,17,19)", "smiles": "CCC1(CC)C(=O)NC(=O)N(C2CCCCC2)C1=O"}, {"compound_id": 3200346, "pref_name": "BENZENAMINE, 4-ETHOXY-2-METHYL-N-PHENYL-", "inchikey": "YGLYYWZISFBCPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO/c1-3-17-14-9-10-15(12(2)11-14)16-13-7-5-4-6-8-13/h4-11,16H,3H2,1-2H3", "smiles": "CCOc1cc(C)c(Nc2ccccc2)cc1"}, {"compound_id": 3459373, "pref_name": "3-(P-CHLOROPHENYL)-4-[6'-(COUMARIN-3''-YL)-IMIDAZO[2,1-B][1,3,4]THIADIAZOL-2'-YL]-SYDNONE", "inchikey": "ZINLKHVFAFCODG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H10ClN5O4S/c22-12-5-7-13(8-6-12)27-17(20(29)31-25-27)18-24-26-10-15(23-21(26)32-18)14-9-11-3-1-2-4-16(11)30-19(14)28/h1-10H", "smiles": "[O-]c1[o+]nn(c2ccc(Cl)cc2)c1c3nn4cc(nc4s3)C5=Cc6ccccc6OC5=O"}, {"compound_id": 3454222, "pref_name": "N',N-(3,3'-(PROPANE-1,3-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE ", "inchikey": "IMVHHLBCVJNKCV-QRNPONQASA-N", "inchi": "InChI=1S/C21H24Cl2N10O4/c22-18-4-2-16(12-24-18)14-30-10-8-28(20(30)26-32(34)35)6-1-7-29-9-11-31(21(29)27-33(36)37)15-17-3-5-19(23)25-13-17/h2-5,12-13H,1,6-11,14-15H2/b26-20-,27-21+", "smiles": "[O-][N+](=O)\\N=C/1\\N(CCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3260492, "pref_name": "1,4-DIISOPROPYLNAPHTHALENE", "inchikey": "BDJUQNIAPKYGNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20/c1-11(2)13-9-10-14(12(3)4)16-8-6-5-7-15(13)16/h5-12H,1-4H3", "smiles": "CC(C)c1ccc(C(C)C)c2c1cccc2"}, {"compound_id": 3445102, "pref_name": "2-[(3AR,7AS)-1,3-DIOXOOCTAHYDRO-2H-ISOINDOL-2-YL]ETHYL 4-CHLORO-3-NITROBENZOATE", "inchikey": "KSHQWZKXQUAQHJ-TXEJJXNPSA-N", "inchi": "InChI=1S/C17H17ClN2O6/c18-13-6-5-10(9-14(13)20(24)25)17(23)26-8-7-19-15(21)11-3-1-2-4-12(11)16(19)22/h5-6,9,11-12H,1-4,7-8H2/t11-,12+", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)C(=O)OCCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O"}, {"compound_id": 3436936, "pref_name": "N-(6-CHLOROBENZOTHIAZOL-2-YL)-2-(4-HYDROXYBENZYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "CIFXYZZEEZKDES-CAOOACKPSA-N", "inchi": "InChI=1S/C15H11ClN4OS2/c16-10-3-6-12-13(7-10)23-15(18-12)19-14(22)20-17-8-9-1-4-11(21)5-2-9/h1-8,21H,(H2,18,19,20,22)/b17-8+", "smiles": "Oc1ccc(\\C=N\\NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1"}, {"compound_id": 3224091, "pref_name": "3-METHYLPENTYL BUTYRATE", "inchikey": "GZWUADMYQBNKGP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-4-6-10(11)12-8-7-9(3)5-2/h9H,4-8H2,1-3H3", "smiles": "O=C(OCCC(C)CC)CCC"}, {"compound_id": 3452622, "pref_name": "N'-CYCLOHEXYLIDENE-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "PVEPVKJJPMNUGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11F3N4OS/c11-10(12,13)8-7(19-17-15-8)9(18)16-14-6-4-2-1-3-5-6/h1-5H2,(H,16,18)", "smiles": "FC(F)(F)c1nnsc1C(=O)NN=C2CCCCC2"}, {"compound_id": 3207751, "pref_name": "5-METHOXYFURAN-2(5H)-ONE", "inchikey": "LRHFWTSUYLXTPU-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6O3/c1-7-5-3-2-4(6)8-5/h2-3,5H,1H3", "smiles": "O=C1OC(OC)C=C1"}, {"compound_id": 3237299, "pref_name": "GAMMA-IRIGERMANAL", "inchikey": "RQLMZJMQAUSPIT-IFFFSDDRSA-N", "smiles": "C[C@@H]1[C@@]([C@@H](C(=C)CC1)CC/C(=C/CC[C@@]2([C@](CC/C(=C(/C=O)C)/[C@H]2CCCO)(O)C)C)/C)(C)C"}, {"compound_id": 3451407, "pref_name": "2-[2-(2-FLUOROBIPHENYL-4-YL)PROPANOYL]-N-PHENYL HYDRAZINECARBOTHIOAMIDE", "inchikey": "XDZCPDCOOXYDJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20FN3OS/c1-15(21(27)25-26-22(28)24-18-10-6-3-7-11-18)17-12-13-19(20(23)14-17)16-8-4-2-5-9-16/h2-15H,1H3,(H,25,27)(H2,24,26,28)", "smiles": "CC(C(=O)NNC(=S)Nc1ccccc1)c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3216165, "pref_name": "LINOTROBAN", "inchikey": "ISSKMEQROMFEHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO5S2/c16-13(17)10-20-14-7-6-11(21-14)8-9-15-22(18,19)12-4-2-1-3-5-12/h1-7,15H,8-10H2,(H,16,17)", "smiles": "OC(=O)COc1sc(CCN[S](=O)(=O)c2ccccc2)cc1"}, {"compound_id": 3214428, "pref_name": "(S)-4-((5-OXO-2-PYRROLIDINYL)CARBONYL)MORPHOLINE", "inchikey": "WPDJMBAXQKFEOI-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H14N2O3/c12-8-2-1-7(10-8)9(13)11-3-5-14-6-4-11/h7H,1-6H2,(H,10,12)/t7-/m1/s1", "smiles": "O=C(C1CCC(=O)N1)N1CCOCC1"}, {"compound_id": 3460613, "pref_name": "N-CYCLOPROPYL-4-(4-(3-(3,4-DIFLUOROPHENYL)THIOUREIDO)PHENYLTHIO)PICOLINAMIDE", "inchikey": "MCFDPHGPNAHAEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18F2N4OS2/c23-18-8-5-15(11-19(18)24)28-22(30)27-14-3-6-16(7-4-14)31-17-9-10-25-20(12-17)21(29)26-13-1-2-13/h3-13H,1-2H2,(H,26,29)(H2,27,28,30)", "smiles": "Fc1ccc(NC(=S)Nc2ccc(Sc3ccnc(c3)C(=O)NC4CC4)cc2)cc1F"}, {"compound_id": 3432502, "pref_name": "8-DEMETHYLSIDEROXYLIN", "inchikey": "VQCXCCMCKDSXMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3", "smiles": "COc1cc2OC(=CC(=O)c2c(O)c1C)c3ccc(O)cc3"}, {"compound_id": 3454256, "pref_name": "N'-TERT-BUTYL-3,5-DIMETHYL-N'-(5-METHYLHEXANOYL)BENZOHYDRAZIDE", "inchikey": "HKQDASFGWZFSKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32N2O2/c1-14(2)9-8-10-18(23)22(20(5,6)7)21-19(24)17-12-15(3)11-16(4)13-17/h11-14H,8-10H2,1-7H3,(H,21,24)", "smiles": "CC(C)CCCC(=O)N(NC(=O)c1cc(C)cc(C)c1)C(C)(C)C"}, {"compound_id": 3253506, "pref_name": "N-[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]-3-[[1-OXO-2-(3-PENTADECYLPHENOXY)BUTYL]AMINO]BENZAMIDE", "inchikey": "DLVYTBVBYGPNNB-UHFFFAOYSA-N", "inchi": "InChI=1/C41H51Cl3N4O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-29-20-17-23-33(24-29)52-36(4-2)41(51)45-32-22-18-21-30(25-32)40(50)46-37-28-38(49)48(47-37)39-34(43)26-31(42)27-35(39)44/h17-18,20-27,36H,3-16,19,28H2,1-2H3,(H,45,51)(H,46,47,50)", "smiles": "O=C(NC1=NN(C(=O)C1)C=2C(Cl)=CC(Cl)=CC2Cl)C=3C=CC=C(C3)NC(=O)C(OC4=CC=CC(=C4)CCCCCCCCCCCCCCC)CC"}, {"compound_id": 3247224, "pref_name": "3-ACETYL-1,6-DIMETHYL-4-(METHYLAMINO)PIPERIDIN-2-ONE MONOHYDROCHLORIDE", "inchikey": "RISJCEZXYVJVKK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18N2O2.ClH/c1-6-5-8(11-3)9(7(2)13)10(14)12(6)4;/h6,8-9,11H,5H2,1-4H3;1H", "smiles": "Cl.O=C1N(C)C(C)CC(NC)C1C(=O)C"}, {"compound_id": 3252074, "pref_name": "1-PROPANOL, 3-AMINO-2,2-DIMETHYL-", "inchikey": "FNVOFDGAASRDQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO/c1-5(2,3-6)4-7/h7H,3-4,6H2,1-2H3", "smiles": "CC(C)(CN)CO"}, {"compound_id": 3452159, "pref_name": "4-{4-[2-AMINO-6-(2,4-DICHLORO-PHENYL)-PYRIMIDIN-4-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "FGGRHLCTUXBADR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16Cl2N4O2/c26-15-7-10-17(19(27)11-15)21-12-20(30-25(28)31-21)14-5-8-16(9-6-14)29-22-13-24(32)33-23-4-2-1-3-18(22)23/h1-13,29H,(H2,28,30,31)", "smiles": "Nc1nc(cc(n1)c2ccc(Cl)cc2Cl)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3229699, "pref_name": "1-IODO-1H,1H,2H,2H-PERFLUORONONANE", "inchikey": "QVTHRDRXTVTNEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4F15I/c10-3(11,1-2-25)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1-2H2", "smiles": "C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3234900, "pref_name": "3,3'-(1,3-DIOXO-1,3-DIGERMOXANEDIYL)DIPROPIONIC ACID", "inchikey": "XEABSBMNTNXEJM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)", "smiles": "OC(=O)CC[Ge](=O)O[Ge](=O)CCC(=O)O"}, {"compound_id": 3444446, "pref_name": "7-CHLORO-6-(4-(TRIFLUOROMETHYL)PHENYLAMINO)QUINAZOLINE-5,8-DIONE", "inchikey": "KCBJHRZWVZWRTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7ClF3N3O2/c16-10-12(13(23)9-5-20-6-21-11(9)14(10)24)22-8-3-1-7(2-4-8)15(17,18)19/h1-6,22H", "smiles": "FC(F)(F)c1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)cc1"}, {"compound_id": 3227640, "pref_name": "MC-VF", "inchikey": "PBXDBYLJLRGSMP-LKCZJABDSA-N", "inchi": "InChI=1S/C51H69N7O12/c1-28(2)42-49(65)57-43(51(68)69)32(6)45(61)55-39(26-35-17-13-11-14-18-35)48(64)53-37(22-21-29(3)25-30(4)40(70-10)27-36-19-15-12-16-20-36)31(5)44(60)54-38(50(66)67)23-24-41(59)58(9)34(8)47(63)52-33(7)46(62)56-42/h11-22,25,28,30-33,37-40,42-43H,8,23-24,26-27H2,1-7,9-10H3,(H,52,63)(H,53,64)(H,54,60)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)/b22-21+,29-25+/t30-,31-,32-,33+,37-,38+,39-,40-,42-,43+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(C)C)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3460750, "pref_name": "N-(2-PHENYL-4-OXO-THIAZOLIDIN-3-YL)-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]-THIOPHENE-3-CARBOXAMIDE", "inchikey": "KRYCADAWGBPNQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O4S3/c1-29(25,26)21-18-16(13-9-5-6-10-14(13)28-18)17(24)20-22-15(23)11-27-19(22)12-7-3-2-4-8-12/h2-4,7-8,19,21H,5-6,9-11H2,1H3,(H,20,24)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(SCC3=O)c4ccccc4"}, {"compound_id": 3233341, "pref_name": "DITETRADECYL ADIPATE, BRANCHED", "inchikey": "RAOCGRRIIGUDCV-RTOKGZNSSA-N", "inchi": "InChI=1S/C34H66O4/c1-7-10-12-20-32(28-30(6)9-3)21-17-27-38-34(36)23-14-13-22-33(35)37-26-16-15-19-31(18-11-8-2)25-24-29(4)5/h29-32H,7-28H2,1-6H3/t30-,31+,32+/m1/s1", "smiles": "CCCCC[C@@H](CCCOC(=O)CCCCC(=O)OCCCC[C@H](CCCC)CCC(C)C)C[C@H](C)CC"}, {"compound_id": 3256487, "pref_name": "N,N'-BIS(2,4-DINITROPHENYL)OXAMIDE", "inchikey": "NRBLVWUJTCZMHI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H8N6O10/c21-13(15-9-3-1-7(17(23)24)5-11(9)19(27)28)14(22)16-10-4-2-8(18(25)26)6-12(10)20(29)30/h1-6H,(H,15,21)(H,16,22)", "smiles": "O=C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NC2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3429493, "pref_name": "{(1S)-5-[3-(4-CYANO-2-METHOXYPHENOXY)PROPOXY]-2,3-DIHYDRO-1H-INDEN-1-YL}ACETIC ACID ", "inchikey": "ZYAATVIJDWWNGI-KRWDZBQOSA-N", "inchi": "InChI=1S/C22H23NO5/c1-26-21-11-15(14-23)3-8-20(21)28-10-2-9-27-18-6-7-19-16(12-18)4-5-17(19)13-22(24)25/h3,6-8,11-12,17H,2,4-5,9-10,13H2,1H3,(H,24,25)/t17-/m0/s1", "smiles": "COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)C#N"}, {"compound_id": 3209780, "pref_name": "N-[3-[[6-[(5,6-DIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHOXY]-4-HYDROXY-3,4-DIHYDRO-2H-CHROMEN-3-YL]METHYL]-4-HYDROXYPHENYL]-1,1,1-TRIFLUOROMETHANESULFONAMIDE", "inchikey": "ZEILRBGTCZUBLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19F5N2O6S2/c26-17-8-19-22(9-18(17)27)39-23(31-19)11-37-15-2-4-21-16(7-15)24(34)13(10-38-21)5-12-6-14(1-3-20(12)33)32-40(35,36)25(28,29)30/h1-4,6-9,13,24,32-34H,5,10-11H2", "smiles": "c1cc(c(CC2COc3ccc(cc3C2O)OCc2nc3cc(c(cc3s2)F)F)cc1NS(=O)(=O)C(F)(F)F)O"}, {"compound_id": 3227687, "pref_name": "BENZOIC ACID, 4-[(OCTADECYLAMINO)CARBONYL]-, MONOSODIUM SALT", "inchikey": "OFXWMRZFGHOKKH-UHFFFAOYSA-M", "inchi": "InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25(28)23-18-20-24(21-19-23)26(29)30/h18-21H,2-17,22H2,1H3,(H,27,28)(H,29,30)", "smiles": "[Na+].CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(cc1)C(=O)[O-]"}, {"compound_id": 3257074, "pref_name": "2-HYDROXY-3-ISOPROPYLSUCCINIC ACID", "inchikey": "RNQHMTFBUSSBJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)", "smiles": "CC(C)C(C(C(=O)O)O)C(=O)O"}, {"compound_id": 3440613, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-6-(4-NITROPHENYL)-2-(4-CHLOROPHENYL)-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "FIQWMMHHGFRNKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C59H44Cl2F2N8O6S2/c1-76-50-29-3-34(32-48(50)58-66(42-21-25-46(26-22-42)70(72)73)56-54(78-58)52(36-5-13-40(62)14-6-36)68(64-56)44-17-9-38(60)10-18-44)31-35-4-30-51(77-2)49(33-35)59-67(43-23-27-47(28-24-43)71(74)75)57-55(79-59)53(37-7-15-41(63)16-8-37)69(65-57)45-19-11-39(61)12-20-45/h3-30,32-33,52-55,58-59H,31H2,1-2H3", "smiles": "COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(N=C4N3c5ccc(cc5)[N+](=O)[O-])c6ccc(Cl)cc6)c7ccc(F)cc7)cc1C8SC9C(N(N=C9N8c%10ccc(cc%10)[N+](=O)[O-])c%11ccc(Cl)cc%11)c%12ccc(F)cc%12"}, {"compound_id": 3258835, "pref_name": "3-PYRIDINECARBONITRILE, 1-BUTYL-5-[(4-CHLOROPHENYL)AZO]-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXO-", "inchikey": "DLTLEIUQPDJNQM-QZQOTICOSA-N", "inchi": "InChI=1S/C17H17ClN4O2/c1-3-4-9-22-16(23)14(10-19)11(2)15(17(22)24)21-20-13-7-5-12(18)6-8-13/h5-8,20H,3-4,9H2,1-2H3/b21-15+", "smiles": "CCCCN1C(=O)/C(=N/Nc2ccc(Cl)cc2)/C(=C(C#N)C1=O)C"}, {"compound_id": 3261530, "pref_name": "BENZYL 2,4-DIHYDROXYPHENYL KETONE", "inchikey": "VFQKAJVKZKHVPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c15-11-6-7-12(14(17)9-11)13(16)8-10-4-2-1-3-5-10/h1-7,9,15,17H,8H2", "smiles": "Oc1cc(O)c(cc1)C(=O)Cc1ccccc1"}, {"compound_id": 3248421, "pref_name": "DIHYDRO-3-(NONENYL)FURAN-2,5-DIONE", "inchikey": "FGQUIQAGZLBOGL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O3/c1-2-3-4-5-6-7-8-9-11-10-12(14)16-13(11)15/h8-9,11H,2-7,10H2,1H3", "smiles": "O=C1OC(=O)C(C=CCCCCCCC)C1"}, {"compound_id": 3435104, "pref_name": "1-((10-BROMO-2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYL-1H-PYRROLE-2-CARBOXAMIDE", "inchikey": "QPVQDENWRGUKCB-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C19H12ClIN4O3/c1-9(26)15-16(23-24-18(15)27)17-22-14-7-4-11(21)8-13(14)19(28)25(17)12-5-2-10(20)3-6-12/h2-8H,1H3,(H2,23,24,27)", "smiles": "CC(=O)C1=C(NNC1=O)C2=Nc3ccc(I)cc3C(=O)N2c4ccc(Cl)cc4"}, {"compound_id": 3257974, "pref_name": "DIETHYL PENTYLMALONATE", "inchikey": "OQFYXOBMUBGANU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-4-7-8-9-10(11(13)15-5-2)12(14)16-6-3/h10H,4-9H2,1-3H3", "smiles": "CCCCCC(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3224890, "pref_name": "N2-ACETYL-D-ASPARAGINE", "inchikey": "HXFOXFJUNFFYMO-SCSAIBSYSA-N", "inchi": "InChI=1/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)", "smiles": "CC(=O)N[C@H](CC(=O)N)C(=O)O"}, {"compound_id": 3208324, "pref_name": "(5S)-5-AMINO-5-CARBOXY-N,N,N-TRIMETHYL-1-PENTANAMINIUM", "inchikey": "MXNRLFUSFKVQSK-QMMMGPOBSA-O", "inchi": "InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1", "smiles": "C[N+](C)(C)CCCCC(C(=O)O)N"}, {"compound_id": 3244999, "pref_name": 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"SKKLOUVUUNMCJE-FQSMHNGLSA-N", "inchi": "InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1", "smiles": "NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O"}, {"compound_id": 3229280, "pref_name": "1-ACETYL-2-PHENYLHYDRAZINE", "inchikey": "UICBCXONCUFSOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)", "smiles": "CC(=O)NNc1ccccc1"}, {"compound_id": 3248942, "pref_name": "1,1-DIMETHYL-3-PHENYLPROPYL ACETATE", "inchikey": "ZXFNOEJFYLQUSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3", "smiles": "CC(=O)OC(C)(C)CCc1ccccc1"}, {"compound_id": 3457466, "pref_name": "1-(4-CHLOROPHENYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "MELMEHYDWWBWGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24ClN9O2S/c1-36-9-11-37(12-10-36)23-14-21-20(13-22(23)33-26(38)32-19-6-4-18(28)5-7-19)25(31-16-30-21)40-27-35-34-24(39-27)17-3-2-8-29-15-17/h2-8,13-16H,9-12H2,1H3,(H2,32,33,38)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=O)Nc6ccc(Cl)cc6"}, {"compound_id": 3208830, "pref_name": "CATHARANTHINE", "inchikey": "CMKFQVZJOWHHDV-NQZBTDCJSA-N", "inchi": "InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1", "smiles": "CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC"}, {"compound_id": 3234470, "pref_name": "2,2'-(2,5-FURANDIYL)BIS-1H-BENZIMIDAZOLE", "inchikey": "TZHPWEUMBMSGIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4O/c1-2-6-12-11(5-1)19-17(20-12)15-9-10-16(23-15)18-21-13-7-3-4-8-14(13)22-18/h1-10H,(H,19,20)(H,21,22)", "smiles": "[nH]1c2ccccc2nc1c1ccc(o1)c1nc2c([nH]1)cccc2"}, {"compound_id": 3253811, "pref_name": "HEXADECANOIC ACID", "inchikey": "IPCSVZSSVZVIGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)", "smiles": "CCCCCCCCCCCCCCCC(O)=O"}, {"compound_id": 3441503, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(4-ETHYLPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "IONUMQXTMDMPFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4O3/c1-5-12-6-8-13(9-7-12)17-23-22-15(27-17)11-26-14-10-21-24(19(2,3)4)18(25)16(14)20/h6-10H,5,11H2,1-4H3", "smiles": "CCc1ccc(cc1)c2oc(COC3=C(Cl)C(=O)N(N=C3)C(C)(C)C)nn2"}, {"compound_id": 3222233, "pref_name": "3-(2-HEXADECENYL)DIHYDROFURAN-2,5-DIONE", "inchikey": "MZDVKESGWJINHY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(21)23-20(18)22/h14-15,18H,2-13,16-17H2,1H3", "smiles": "O=C1OC(=O)C(CC=CCCCCCCCCCCCCC)C1"}, {"compound_id": 3205375, "pref_name": "2,5-DIOXOOXAZOLIDINE-4-ACETAMIDE", "inchikey": "CCYVHMOBPVGICA-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6N2O4/c6-3(8)1-2-4(9)11-5(10)7-2/h2H,1H2,(H2,6,8)(H,7,10)", "smiles": "O=C1OC(=O)C(N1)CC(=O)N"}, {"compound_id": 3262004, "pref_name": "(1-METHYL-5-PIPERAZIN-1-YL-3-PROPYL-1H-PYRAZOLO[4,3-D]PYRIMIDIN-7-YL)-(5-METHYL-PYRIDIN-2-YL)-AMINE", "inchikey": "XEETWKYVVQVUPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N8/c1-4-5-14-16-17(26(3)25-14)18(22-15-7-6-13(2)12-21-15)24-19(23-16)27-10-8-20-9-11-27/h6-7,12,20H,4-5,8-11H2,1-3H3,(H,21,22,23,24)", "smiles": "CCCc1c2c(c(Nc3ccc(C)cn3)nc(n2)N2CCNCC2)n(C)n1"}, {"compound_id": 3216981, "pref_name": "2,5-PYRROLIDINEDIONE, 1-METHYL-", "inchikey": "KYEACNNYFNZCST-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO2/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3", "smiles": "CN1C(=O)CCC1=O"}, {"compound_id": 3450260, "pref_name": "4-(3-BROMOPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "KLAZFNXMJZRCIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrNO/c15-12-6-3-5-10(8-12)14-13-7-2-1-4-11(13)9-17-16-14/h1-8H,9H2", "smiles": "Brc1cccc(c1)C2=NOCc3ccccc23"}, {"compound_id": 3209354, "pref_name": "BENZO(A)PYRENE", "inchikey": "FMMWHPNWAFZXNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H", "smiles": "c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34"}, {"compound_id": 3242370, "pref_name": "HYDRAZINECARBOXAMIDE, 1-[2-(DIMETHYLAMINO)ETHYL]-2-[(5-NITRO-2-FURANYL)METHYLENE]- (9CI)", "inchikey": "BUNREPSQNJXLTH-GHXNOFRVSA-N", "inchi": "InChI=1S/C10H15N5O4/c1-13(2)5-6-14(10(11)16)12-7-8-3-4-9(19-8)15(17)18/h3-4,7H,5-6H2,1-2H3,(H2,11,16)/b12-7-", "smiles": "CN(C)CCN(N=C/c1oc(cc1)[N+]([O-])=O)C(N)=O"}, {"compound_id": 3213051, "pref_name": "NONANOIC ACID, 1-METHYLETHYL ESTER", "inchikey": "DVFZGWDMFKTMFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-12(13)14-11(2)3/h11H,4-10H2,1-3H3", "smiles": "CCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3432458, "pref_name": "4-CHLOROBENZALDEHYDE-5-(2-FLUOROPHENYL)-2-FUROYL HYDRAZONE ", "inchikey": "VBWFHBORPATQPD-SRZZPIQSSA-N", "inchi": "InChI=1S/C18H12ClFN2O2/c19-13-7-5-12(6-8-13)11-21-22-18(23)17-10-9-16(24-17)14-3-1-2-4-15(14)20/h1-11H,(H,22,23)/b21-11+", "smiles": "Fc1ccccc1c2oc(cc2)C(=O)N\\N=C\\c3ccc(Cl)cc3"}, {"compound_id": 3444543, "pref_name": "3-BENZYL-2-[N'-(1-METHYL-BUTYLIDENE)-HYDRAZINO]-3H-QUINAZOLIN-4-ONE", "inchikey": "BZYYYAFSXIEZJO-PXLXIMEGSA-N", "inchi": "InChI=1S/C20H22N4O/c1-3-9-15(2)22-23-20-21-18-13-8-7-12-17(18)19(25)24(20)14-16-10-5-4-6-11-16/h4-8,10-13H,3,9,14H2,1-2H3,(H,21,23)/b22-15+", "smiles": "CCC\\C(=N\\NC1=Nc2ccccc2C(=O)N1Cc3ccccc3)\\C"}, {"compound_id": 3193219, "pref_name": "PRANOPROFEN", "inchikey": "TVQZAMVBTVNYLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)", "smiles": "CC(C(O)=O)c1ccc2Oc3ncccc3Cc2c1"}, {"compound_id": 3439634, "pref_name": "6-[(4-CHLOROBENZYLIDENE)AMINO]-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZINE-7-CARBONITRILE", "inchikey": "PIYKOOVEJNXARV-LPYMAVHISA-N", "inchi": "InChI=1S/C19H21ClN4O2/c20-15-5-3-14(4-6-15)13-22-18-16(12-21)17-2-1-7-24(17)19(18,25)23-8-10-26-11-9-23/h3-6,13,18,25H,1-2,7-11H2/b22-13+", "smiles": "OC1(C(\\N=C\\c2ccc(Cl)cc2)C(=C3CCCN13)C#N)N4CCOCC4"}, {"compound_id": 3454059, "pref_name": "N-(3,5-DICHLORO-4-(PROP-2-YNYLOXY)PHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "APTOPGHASXBOHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12Cl2N2O2/c1-3-5-17-12-10(13)6-9(7-11(12)14)15-8-16-18-4-2/h1,6-8H,4-5H2,2H3,(H,15,16)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(OCC#C)c(Cl)c1"}, {"compound_id": 3436282, "pref_name": "2-[3-MORPHOLIN-4-YLPROPYL)6-PHENYL-4-THIOPHEN-2-YLMETHYL-2H-PYRIDAZIN-3-ONE", "inchikey": "SWWBHSVMROLZGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O2S/c26-22-19(16-20-8-4-15-28-20)17-21(18-6-2-1-3-7-18)23-25(22)10-5-9-24-11-13-27-14-12-24/h1-4,6-8,15,17H,5,9-14,16H2", "smiles": "O=C1N(CCCN2CCOCC2)N=C(C=C1Cc3cccs3)c4ccccc4"}, {"compound_id": 3210710, "pref_name": "ANTIMONY TRIETHOXIDE", "inchikey": "JGOJQVLHSPGMOC-UHFFFAOYSA-N", "inchi": "InChI=1/3C2H5O.Sb/c3*1-2-3;/h3*2H2,1H3;/q3*-1;+3/rC6H15O3Sb/c1-4-7-10(8-5-2)9-6-3/h4-6H2,1-3H3", "smiles": "CCO[Sb](OCC)OCC"}, {"compound_id": 3228466, "pref_name": "2,3-DIMETHOXY-P-BENZOQUINONE", "inchikey": "NADHCXOXVRHBHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4H,1-2H3", "smiles": "COC1=C(OC)C(=O)C=CC1=O"}, {"compound_id": 3259735, "pref_name": "FRABUPROFEN", "inchikey": "ROZHWGHNJMGUJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H33F3N2O2/c1-19(2)17-21-7-9-22(10-8-21)20(3)25(32)33-16-15-30-11-13-31(14-12-30)24-6-4-5-23(18-24)26(27,28)29/h4-10,18-20H,11-17H2,1-3H3", "smiles": "CC(C)Cc1ccc(cc1)C(C)C(=O)OCCN2CCN(CC2)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3436218, "pref_name": "1-(1-(1H-BENZIMIDAZOL-2-YL)ETHYLIDENEAMINO)-6-(4-CHLOROBENZYLIDENEAMINO)-4-(2-HYDROXYPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3,5-DICARBONITRILE", "inchikey": "BMDIXRDDLGBIPP-ZTYKHXBDSA-N", "inchi": "InChI=1S/C29H18ClN7O2/c1-17(27-34-23-7-3-4-8-24(23)35-27)36-37-28(33-16-18-10-12-19(30)13-11-18)21(14-31)26(22(15-32)29(37)39)20-6-2-5-9-25(20)38/h2-13,16,38H,1H3,(H,34,35)/b33-16+,36-17+", "smiles": "C\\C(=N/N1C(=O)C(=C(C(=C1\\N=C\\c2ccc(Cl)cc2)C#N)c3ccccc3O)C#N)\\c4nc5ccccc5[nH]4"}, {"compound_id": 3428081, "pref_name": "SB-216763", "inchikey": "JCSGFHVFHSKIJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)", "smiles": "Cn1cc(C2=C(C(=O)NC2=O)c3ccc(Cl)cc3Cl)c4ccccc14"}, {"compound_id": 3458403, "pref_name": "1,3-BIS((3-AMINO-1H-INDAZOL-5-YL)METHYL)-4-BENZYL-5-HYDROXY-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "IWRWYUHCNLAARG-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H36N8O2/c36-33-26-17-24(11-14-28(26)38-40-33)20-42-30(16-13-22-7-3-1-4-8-22)32(44)31(19-23-9-5-2-6-10-23)43(35(42)45)21-25-12-15-29-27(18-25)34(37)41-39-29/h1-12,14-15,17-18,30-32,44H,13,16,19-21H2,(H3,36,38,40)(H3,37,39,41)", "smiles": "Nc1n[nH]c2ccc(CN3C(CCc4ccccc4)C(O)C(Cc5ccccc5)N(Cc6ccc7[nH]nc(N)c7c6)C3=O)cc12"}, {"compound_id": 3228761, "pref_name": "2-[8-ISOPROPYL-6-METHYLBICYCLO[2.2.2]OCT-5-EN-2-YL]-1,3-DIOXOLANE", "inchikey": "QSWPBUXWYKVPMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-9(2)12-8-13-10(3)6-11(12)7-14(13)15-16-4-5-17-15/h6,9,11-15H,4-5,7-8H2,1-3H3", "smiles": "CC(C)C1CC2C(CC1C=C2C)C3OCCO3"}, {"compound_id": 3447749, "pref_name": "N-(3-HYDROXY-4-METHOXYPHENYL)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "WNLMSMQKFPWBJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO4S/c1-19-13-5-2-8(6-12(13)18)15-14(20)10-4-3-9(16)7-11(10)17/h2-7,16-18H,1H3,(H,15,20)", "smiles": "COc1ccc(NC(=S)c2ccc(O)cc2O)cc1O"}, {"compound_id": 3441060, "pref_name": "METHYL 5-HYDROXY-2-METHOXYBENZOATE", "inchikey": "ZKVWSXCKPJLMRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-8-4-3-6(10)5-7(8)9(11)13-2/h3-5,10H,1-2H3", "smiles": "COC(=O)c1cc(O)ccc1OC"}, {"compound_id": 3219803, "pref_name": "TALMETOPRIM", "inchikey": "MGBWNIUCAVQUCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O5/c1-29-16-9-12(10-17(30-2)18(16)31-3)8-13-11-24-22(25-19(13)23)26-20(27)14-6-4-5-7-15(14)21(26)28/h4-7,9-11H,8H2,1-3H3,(H2,23,24,25)", "smiles": "COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N3C(=O)c4ccccc4C3=O"}, {"compound_id": 3225798, "pref_name": "AMINDOCATE", "inchikey": "LOCIGFDPZFJXFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N3O2/c1-14-15(2)22(10-9-20(3)4)18-8-7-16(13-17(14)18)19(23)24-12-11-21(5)6/h7-8,13H,9-12H2,1-6H3", "smiles": "CN(C)CCOC(=O)c1ccc2n(CCN(C)C)c(C)c(C)c2c1"}, {"compound_id": 3434921, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[2-METHOXY-5-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "JRATVSPVWQKAEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F3IN2O3S/c1-20(2,11-31-4)27-19(29)17-13(6-5-7-14(17)25)18(28)26-15-10-12(21(22,23)24)8-9-16(15)30-3/h5-10H,11H2,1-4H3,(H,26,28)(H,27,29)", "smiles": "COc1ccc(cc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CSC)C(F)(F)F"}, {"compound_id": 3261739, "pref_name": "N-ETHYL-N-[3-(TRICHLOROSILYL)PROPYL]PERFLUOROOCTANESULFONAMIDE", "inchikey": "XTDOBWSCKYKWCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl3F17NO2SSi/c1-2-34(4-3-5-38(14,15)16)37(35,36)13(32,33)11(27,28)9(23,24)7(19,20)6(17,18)8(21,22)10(25,26)12(29,30)31/h2-5H2,1H3", "smiles": "CCN(CCC[Si](Cl)(Cl)Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3235644, "pref_name": "BENZENE, 1-CHLORO-4-ETHENYL-", "inchikey": "KTZVZZJJVJQZHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl/c1-2-7-3-5-8(9)6-4-7/h2-6H,1H2", "smiles": "Clc1ccc(C=C)cc1"}, {"compound_id": 3194532, "pref_name": "(-)-SABINENE", "inchikey": "NDVASEGYNIMXJL-UWVGGRQHSA-N", "inchi": "InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1", "smiles": "CC(C)[C@@]12CCC(=C)[C@@H]1C2"}, {"compound_id": 3248569, "pref_name": "1,3-DIOXOLANE-2-PROPANOIC ACID, 2-METHYL-, ETHYL ESTER", "inchikey": "PLUNGZQWVYCJBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-3-11-8(10)4-5-9(2)12-6-7-13-9/h3-7H2,1-2H3", "smiles": "CCOC(=O)CCC1(C)OCCO1"}, {"compound_id": 3205787, "pref_name": "4-HYDROXY-3,5-DIMETHOXYBENZALDEHYDE AZINE", "inchikey": "YARKTHNUMGKMGS-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N2O6/c1-23-13-5-11(6-14(24-2)17(13)21)9-19-20-10-12-7-15(25-3)18(22)16(8-12)26-4/h5-10,21-22H,1-4H3", "smiles": "OC1=C(OC)C=C(C=NN=CC2=CC(OC)=C(O)C(OC)=C2)C=C1OC"}, {"compound_id": 3247745, "pref_name": "PIRSIDOMINE", "inchikey": "ABYGQIKAZIMCGD-OCZCAGDBSA-N", "inchi": "InChI=1S/C17H26N4O3/c1-12-5-4-6-13(2)21(12)20-11-16(24-19-20)18-17(22)14-7-9-15(23-3)10-8-14/h7-10,12-13,16,19H,4-6,11H2,1-3H3,(H,18,22)/q+1/t12-,13+,16?", "smiles": "COc1ccc(cc1)C(=O)[N-]c2cn(n[o+]2)N3[C@H](C)CCC[C@@H]3C"}, {"compound_id": 3435714, "pref_name": "1-[3-{4-(DIMETHYLAMINO)PHENYL}-1-(2-HYDROXYPHENYL)ALLYLIDENE]-4-(4-FLUOROPHENYL)SEMICARBAZIDE", "inchikey": "GIGZPECCFWUOSD-RKOIMNKKSA-N", "inchi": "InChI=1S/C24H23FN4O2/c1-29(2)20-14-7-17(8-15-20)9-16-22(21-5-3-4-6-23(21)30)27-28-24(31)26-19-12-10-18(25)11-13-19/h3-16,30H,1-2H3,(H2,26,28,31)/b16-9+,27-22+", "smiles": "CN(C)c1ccc(\\C=C\\C(=N/NC(=O)Nc2ccc(F)cc2)\\c3ccccc3O)cc1"}, {"compound_id": 3442180, "pref_name": "2-BENZYL-8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "WOAGDIYEKKGVSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O4/c1-14-16-10-7-11-17(30-22-23-18(28-2)12-19(24-22)29-3)20(16)21(27)26(25-14)13-15-8-5-4-6-9-15/h4-12H,13H2,1-3H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(Cc4ccccc4)C(=O)c23)C)n1"}, {"compound_id": 3217270, "pref_name": "GLYCINE, N-(2,6-DIETHYLPHENYL)-, ETHYL ESTER", "inchikey": "UHJMECPUUCQFRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-4-11-8-7-9-12(5-2)14(11)15-10-13(16)17-6-3/h7-9,15H,4-6,10H2,1-3H3", "smiles": "CCOC(=O)CNc1c(CC)cccc1CC"}, {"compound_id": 3235563, "pref_name": "DIPHENYL OXIDE", "inchikey": "USIUVYZYUHIAEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H", "smiles": "C1=C(C=CC=C1)OC2=CC=CC=C2"}, {"compound_id": 3233906, "pref_name": "1-(4-CHLOROPHENOXY)-3,3-DIMETHYLBUTAN-2-ONE", "inchikey": "WISVKXCNQOLCJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO2/c1-12(2,3)11(14)8-15-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3", "smiles": "CC(C)(C)C(=O)COc1ccc(Cl)cc1"}, {"compound_id": 3198291, "pref_name": "4-METHOXYCINNAMALDEHYDE", "inchikey": "AXCXHFKZHDEKTP-NSCUHMNNSA-N", "inchi": "InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+", "smiles": "COc1ccc(C=CC=O)cc1"}, {"compound_id": 3427404, "pref_name": "FURFURYL ALCOHOL", "inchikey": "XPFVYQJUAUNWIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2", "smiles": "OCc1occc1"}, {"compound_id": 2124514, "pref_name": "LORACARBEF", "inchikey": "GPYKKBAAPVOCIW-HSASPSRMSA-N", "inchi": "InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10-,11-,12+;/m1./s1", "smiles": "N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O"}, {"compound_id": 3212987, "pref_name": "DISOFENIN", "inchikey": "UDUSOMRJOPCWHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)", "smiles": "CC(C)c1cccc(C(C)C)c1NC(=O)CN(CC(=O)O)CC(=O)O"}, {"compound_id": 3211236, "pref_name": "HYDROXYTRIAMTERENE SULFATE", "inchikey": "UGLZTFAGJYBEIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N7O4S/c13-9-7(5-1-3-6(4-2-5)23-24(20,21)22)16-8-10(14)18-12(15)19-11(8)17-9/h1-4H,(H,20,21,22)(H6,13,14,15,17,18,19)", "smiles": "c1cc(ccc1c1c(=N)nc2c(c(N)[nH]c(=N)[nH]2)n1)OS(=O)(=O)O"}, {"compound_id": 3457175, "pref_name": "4-METHYL-N-(2-METHYL-5-NITROPHENYL)-3-NITROBENZENESULFONAMIDE", "inchikey": "JGVQMWSVEWWKAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O6S/c1-9-3-5-11(16(18)19)7-13(9)15-24(22,23)12-6-4-10(2)14(8-12)17(20)21/h3-8,15H,1-2H3", "smiles": "Cc1ccc(cc1NS(=O)(=O)c2ccc(C)c(c2)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3447390, "pref_name": "2-BENZYLAMINO-4-METHYL-1,3,5-TRIAZINE ", "inchikey": "QDHCVVWEPHTOFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4/c1-9-13-8-14-11(15-9)12-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,12,13,14,15)", "smiles": "Cc1ncnc(NCc2ccccc2)n1"}, {"compound_id": 3203955, "pref_name": "4'-HYDROXY-CARVEDILOL", "inchikey": "ZCJHEORDHXCJNB-KRWDZBQOSA-N", "inchi": "InChI=1S/C24H26N2O5/c1-29-23-13-16(27)9-10-21(23)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3/t17-/m0/s1", "smiles": "COc1cc(ccc1OCCNC[C@@H](COc1cccc2c1c1ccccc1[nH]2)O)O"}, {"compound_id": 3204651, "pref_name": "ACETYLSALICYLAMIDE", "inchikey": "JZWFDVDETGFGFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3,(H2,10,12)", "smiles": "CC(=O)Oc1c(cccc1)C(=O)N"}, {"compound_id": 2124634, "pref_name": "METHSUXIMIDE", "inchikey": "AJXPJJZHWIXJCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3", "smiles": "CN1C(=O)CC(C)(c2ccccc2)C1=O"}, {"compound_id": 3437210, "pref_name": "1-BUTYL-2-(4-FLUORO-PHENYL)-1H-BENZIMIDAZOLE-5-CARBONITRILE", "inchikey": "YSEDUEVEQSRMHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16FN3/c1-2-3-10-22-17-9-4-13(12-20)11-16(17)21-18(22)14-5-7-15(19)8-6-14/h4-9,11H,2-3,10H2,1H3", "smiles": "CCCCn1c(nc2cc(ccc12)C#N)c3ccc(F)cc3"}, {"compound_id": 3225214, "pref_name": "BENZYLCYCLOPROPANE", "inchikey": "GUGXBRGATQTAFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-2-4-9(5-3-1)8-10-6-7-10/h1-5,10H,6-8H2", "smiles": "C(C1CC1)c1ccccc1"}, {"compound_id": 3430427, "pref_name": "2,5-DIHYDROXYL-3-UNDECYL-1,4-BENZOQUINONE ", "inchikey": "GXDURRGUXLDZKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h16,22,25H,2-15H2,1H3", "smiles": "CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O"}, {"compound_id": 3200163, "pref_name": "IN2-(BENZYLOXYCARBONYL)-N6-(TERT-BUTOXYCARBONYL)-L-LYSINE", "inchikey": "DYSBKEOCHROEGX-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H28N2O6/c1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t15-/m0/s1", "smiles": "CC(C)(C)OC(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)O"}, {"compound_id": 3245967, "pref_name": "2-ETHYLMYRISTIC ACID", "inchikey": "STZGBQSXOHEXRA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(4-2)16(17)18/h15H,3-14H2,1-2H3,(H,17,18)", "smiles": "O=C(O)C(CC)CCCCCCCCCCCC"}, {"compound_id": 2131517, "pref_name": "UDENAFIL", "inchikey": "IYFNEFQTYQPVOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)", "smiles": "CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1"}, {"compound_id": 3229925, "pref_name": "ETHANOL, 2,2'-(9-OCTADECEN-1-YLIMINO)BIS-", "inchikey": "BITAPBDLHJQAID-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,24-25H,2-8,11-22H2,1H3", "smiles": "CCCCCCCCC=CCCCCCCCCN(CCO)CCO"}, {"compound_id": 3216137, "pref_name": "2-CHLORO-N-[2-HYDROXY-3-(METHYLPHENYLAMINO)PROPYL]BENZAMIDE", "inchikey": "MOJAPVMKZBMFTP-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19ClN2O2/c1-20(13-7-3-2-4-8-13)12-14(21)11-19-17(22)15-9-5-6-10-16(15)18/h2-10,14,21H,11-12H2,1H3,(H,19,22)", "smiles": "O=C(NCC(O)CN(C=1C=CC=CC1)C)C=2C=CC=CC2Cl"}, {"compound_id": 3439787, "pref_name": "N'-(4-METHOXYBENZYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "FHXJURTZKFURBH-CXUHLZMHSA-N", "inchi": "InChI=1S/C15H18N4O3/c1-11-3-8-15(21)19(18-11)10-14(20)17-16-9-12-4-6-13(22-2)7-5-12/h4-7,9H,3,8,10H2,1-2H3,(H,17,20)/b16-9+", "smiles": "COc1ccc(\\C=N\\NC(=O)CN2N=C(C)CCC2=O)cc1"}, {"compound_id": 3239039, "pref_name": "METHYL STYRYL KETONE", "inchikey": "BWHOZHOGCMHOBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3", "smiles": "CC(=O)C=CC1=CC=CC=C1"}, {"compound_id": 3452457, "pref_name": "N-BUTYL-6-ETHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "IYXGMCDKUNAGMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N5/c1-3-5-11-18-16-14-12-19-22(13-9-7-6-8-10-13)17(14)21-15(4-2)20-16/h6-10,12H,3-5,11H2,1-2H3,(H,18,20,21)", "smiles": "CCCCNc1nc(CC)nc2c1cnn2c3ccccc3"}, {"compound_id": 3429231, "pref_name": "2,3-DIMETHOXY-12-(2-PROPYLAMINO-ETHYL)-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE ", "inchikey": "YUJFXDQDMGPPLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N3O5/c1-13(2)25-5-6-27-23-16-9-21-22(32-12-31-21)10-18(16)26-11-17(23)14-7-19(29-3)20(30-4)8-15(14)24(27)28/h7-11,13,25H,5-6,12H2,1-4H3", "smiles": "COc1cc2C(=O)N(CCNC(C)C)c3c(cnc4cc5OCOc5cc34)c2cc1OC"}, {"compound_id": 3216764, "pref_name": "4-[1-(3-CARBOXY-4-HYDROXY-1-NAPHTHYL)-3-OXO-1H,3H-NAPHTHO[1,8-CD]PYRAN-1-YL]-1-HYDROXY-6-(OCTADECYLOXY)-2-NAPHTHOIC ACID", "inchikey": "AANWBJLLAXURNB-UHFFFAOYSA-N", "inchi": "InChI=1/C52H56O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-60-35-28-29-38-40(31-35)45(33-42(48(38)54)50(57)58)52(43-27-21-23-34-22-20-26-39(46(34)43)51(59)61-52)44-32-41(49(55)56)47(53)37-25-18-17-24-36(37)44/h17-18,20-29,31-33,53-54H,2-16,19,30H2,1H3,(H,55,56)(H,57,58)", "smiles": "O=C(O)C=1C=C(C=2C=CC=CC2C1O)C3(OC(=O)C=4C=CC=C5C=CC=C3C54)C6=CC(C(=O)O)=C(O)C7=CC=C(OCCCCCCCCCCCCCCCCCC)C=C76"}, {"compound_id": 3444921, "pref_name": "1-(2-METHYLPIPERIDIN-1-YL)ETHYL ACETATE", "inchikey": "BDAJYXDJJHOYSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO2/c1-8-6-4-5-7-11(8)9(2)13-10(3)12/h8-9H,4-7H2,1-3H3", "smiles": "CC(OC(=O)C)N1CCCCC1C"}, {"compound_id": 3192921, "pref_name": "3-(2-HYDROXYETHOXY)PROPANE-1,2-DIOL", "inchikey": "YHXNHYKKDRMEEH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O4/c6-1-2-9-4-5(8)3-7/h5-8H,1-4H2", "smiles": "OCCOCC(O)CO"}, {"compound_id": 3433356, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-6-(BUTAN-2-YL)-24'-HYDROXY-21'-(METHOXYIMINO)-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL (2Z)-2-(METHOXYIMINO)-2-PHENYLACETATE", "inchikey": "WWMNWXJOLKXAHX-WMGDTVCYSA-N", "inchi": "InChI=1S/C51H70N2O13/c1-11-29(2)45-32(5)22-23-50(66-45)27-38-25-37(65-50)21-20-31(4)44(30(3)16-15-19-36-28-60-47-42(52-58-9)33(6)24-39(48(54)62-38)51(36,47)56)63-41-26-40(57-8)46(34(7)61-41)64-49(55)43(53-59-10)35-17-13-12-14-18-35/h12-20,24,29-30,32,34,37-41,44-47,56H,11,21-23,25-28H2,1-10H3/b16-15+,31-20+,36-19+,52-42+,53-43-/t29?,30-,32-,34-,37+,38-,39-,40-,41-,44-,45+,46-,47+,50+,51+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)\\C(=N/OC)\\c5ccccc5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7\\C(=N\\OC)\\C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3209640, "pref_name": "O-(PHENYLAZO)BENZENESULPHENYL BROMIDE", "inchikey": "OGLDNEGRIQZFIY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9BrN2S/c13-16-12-9-5-4-8-11(12)15-14-10-6-2-1-3-7-10/h1-9H", "smiles": "BrSC=1C=CC=CC1N=NC=2C=CC=CC2"}, {"compound_id": 3450570, "pref_name": "ISOPROPYL 4-METHYL-2-(1-(PYRROLIDINE-1-CARBONYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)PENTANOATE", "inchikey": "JTDUTLQHBIQPCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N4O5S/c1-11(2)9-13(14(21)25-12(3)4)26(23,24)15-17-10-20(18-15)16(22)19-7-5-6-8-19/h10-13H,5-9H2,1-4H3", "smiles": "CC(C)CC(C(=O)OC(C)C)S(=O)(=O)c1ncn(n1)C(=O)N2CCCC2"}, {"compound_id": 3442696, "pref_name": "N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-N-METHYL-ISOQUINOLINE-4-SULFONAMIDE", "inchikey": "IWIHHWOGMQWLMU-GXIPDCQLSA-N", "inchi": "InChI=1S/C32H33Cl2N3O3S2/c1-36(42(39,40)31-20-35-19-24-6-2-3-7-26(24)31)21-25(23-10-11-28(33)29(34)18-23)12-15-37-16-13-32(14-17-37)22-41(38)30-9-5-4-8-27(30)32/h2-11,18-20,25H,12-17,21-22H2,1H3/t25-,41?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CS(=O)c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5cncc6ccccc56"}, {"compound_id": 3455370, "pref_name": "N-(2-CHLORO-4-(1,1,2,2-TETRAFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "IYGOTVJEJALBKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClF6N2O4S/c17-8-6-7(30(28,29)16(22,23)14(20)21)4-5-11(8)24-15(27)25-13(26)12-9(18)2-1-3-10(12)19/h1-6,14H,(H2,24,25,26,27)", "smiles": "FC(F)C(F)(F)S(=O)(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Cl)c1"}, {"compound_id": 3199022, "pref_name": "2,2'-[VINYLENEBIS[(3-SULFO-4,1-PHENYLENE)IMINO[6-[BIS(2-HYDROXYETHYL)AMINO]-1,3,5-TRIAZINE-4,2-DIYL]IMINO]]BIS(BENZENE-1,4-DISULFONIC ACID)", "inchikey": "IWCYXDKDGNKCFU-OWOJBTEDSA-N", "inchi": "InChI=1S/C40H44N12O22S6/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+", "smiles": "OCCN(CCO)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(ccc5S(O)(=O)=O)S(O)(=O)=O)nc(n4)N(CCO)CCO)cc3S(O)(=O)=O)c(c2)S(O)(=O)=O)nc(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)n1"}, {"compound_id": 3244477, "pref_name": "2,4-D, AMMONIUM SALT (1:1)", "inchikey": "AQKNQRMIGNOQQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O3.H3N/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;/h1-3H,4H2,(H,11,12);1H3", "smiles": "N.OC(=O)COC1=CC=C(Cl)C=C1Cl"}, {"compound_id": 3433677, "pref_name": "3-NITRO-N-(16-OXOAZACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "LXYAYENQKOXVRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33N3O5S/c25-21-15-8-6-4-2-1-3-5-7-11-18(12-10-16-22-21)23-30(28,29)20-14-9-13-19(17-20)24(26)27/h9,13-14,17-18,23H,1-8,10-12,15-16H2,(H,22,25)", "smiles": "[O-][N+](=O)c1cccc(c1)S(=O)(=O)NC2CCCCCCCCCCC(=O)NCCC2"}, {"compound_id": 3430148, "pref_name": "2-(2-(3-BROMOPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "MACJWUZXUUDFHF-QOCHGBHMSA-N", "inchi": "InChI=1S/C19H18BrN3O2S/c1-23-16(11-18(24)21-14-6-8-17(25-2)9-7-14)12-26-19(23)22-15-5-3-4-13(20)10-15/h3-10,12H,11H2,1-2H3,(H,21,24)/b22-19-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3cccc(Br)c3)\\N2C)cc1"}, {"compound_id": 3221629, "pref_name": "BIS(3-CYCLOHEXYLPROPYL) ADIPATE", "inchikey": "LVUGJOSLIZEIRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O4/c25-23(27-19-9-15-21-11-3-1-4-12-21)17-7-8-18-24(26)28-20-10-16-22-13-5-2-6-14-22/h21-22H,1-20H2", "smiles": "O=C(CCCCC(=O)OCCCC1CCCCC1)OCCCC1CCCCC1"}, {"compound_id": 3460037, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-4A,6A-DIMETHYL-7-(2-METHYLBUTANOYL)TETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-2(3H)-ONE", "inchikey": "RPIWNKCKNAVMOS-SWIRXQLHSA-N", "inchi": "InChI=1S/C23H37NO2/c1-5-14(2)21(26)18-8-7-16-15-6-9-19-23(4,13-11-20(25)24-19)17(15)10-12-22(16,18)3/h14-19H,5-13H2,1-4H3,(H,24,25)/t14?,15-,16-,17-,18+,19+,22-,23+/m0/s1", "smiles": "CCC(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3445971, "pref_name": "2-AMINO-N-(NAPHTHALEN-2-YL)BENZAMIDE", "inchikey": "ZVJSADBYLRFQQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O/c18-16-8-4-3-7-15(16)17(20)19-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,18H2,(H,19,20)", "smiles": "Nc1ccccc1C(=O)Nc2ccc3ccccc3c2"}, {"compound_id": 3246052, "pref_name": "DESTHIOBIOTIN", "inchikey": "AUTOLBMXDDTRRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)", "smiles": "CC1C(NC(=O)N1)CCCCCC(=O)O"}, {"compound_id": 3446284, "pref_name": "1-(4-BROMOPHENYL)-3-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZIN-2(4H)-YL)PHENYL)PROP-2-EN-1-ONE", "inchikey": "UZTURZOSCQZJOQ-CXUHLZMHSA-N", "inchi": "InChI=1S/C26H20BrN3O3S/c1-17-26-25(22-5-3-4-6-24(22)34(32,33)29(26)2)28-30(17)21-14-7-18(8-15-21)9-16-23(31)19-10-12-20(27)13-11-19/h3-16H,1-2H3/b16-9+", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(\\C=C\\C(=O)c5ccc(Br)cc5)cc4"}, {"compound_id": 3194644, "pref_name": "CAUDATOSIDE", "inchikey": "NIERWTDCCGPRCQ-ZFVALMAISA-N", "inchi": "InChI=1S/C21H32O9/c1-9-16(30-18-15(26)14(25)13(24)11(7-22)29-18)10-6-19(2,8-23)17(27)12(10)20(3,28)21(9)4-5-21/h10-15,18,22-26,28H,4-8H2,1-3H3/t10?,11-,12-,13-,14+,15-,18+,19+,20+/m1/s1", "smiles": "CC1=C(C2C[C@@](C(=O)[C@@H]2[C@](C13CC3)(C)O)(C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O"}, {"compound_id": 3195180, "pref_name": "N2-[(1,1-DIMETHYLETHOXY)CARBONYL]-L-LYSINE", "inchikey": "DQUHYEDEGRNAFO-QMMMGPOBSA-N", "inchi": "InChI=1/C11H22N2O4/c1-11(2,3)17-10(16)13-8(9(14)15)6-4-5-7-12/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CCCCN"}, {"compound_id": 2128175, "pref_name": "SEOCALCITOL", "inchikey": "LVLLALCJVJNGQQ-SEODYNFXSA-N", "inchi": "InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C=C/C(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O"}, {"compound_id": 3248665, "pref_name": "N5,N5-DIMETHYLPYRIDINE-2,5-DIAMINE", "inchikey": "OLYQLAFJZQNFCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3/c1-10(2)6-3-4-7(8)9-5-6/h3-5H,1-2H3,(H2,8,9)", "smiles": "CN(C)c1ccc(N)nc1"}, {"compound_id": 3233949, "pref_name": "1,1,2,2-TETRAFLUOROETHANESULFONIC ACID", "inchikey": "KZWJWYFPLXRYIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2F4O3S/c3-1(4)2(5,6)10(7,8)9/h1H,(H,7,8,9)", "smiles": "OS(=O)(=O)C(F)(F)C(F)F"}, {"compound_id": 3257783, "pref_name": "2-(4-FLUOROPHENYL)THIOPHENE", "inchikey": "PURJRGMZIKXDMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7FS/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7H", "smiles": "Fc1ccc(cc1)-c1cccs1"}, {"compound_id": 3226952, "pref_name": "4,4-METHYLENEDIMORPHOLINE", "inchikey": "MIFZZKZNMWTHJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O2/c1-5-12-6-2-10(1)9-11-3-7-13-8-4-11/h1-9H2", "smiles": "C(N1CCOCC1)N1CCOCC1"}, {"compound_id": 3448026, "pref_name": "2-METHYLPENTANAL", "inchikey": "FTZILAQGHINQQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3", "smiles": "CCCC(C)C=O"}, {"compound_id": 3453405, "pref_name": "(S)-ETHYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)-3-METHYLBUTANOATE", "inchikey": "WUXJEIWWZOZQOR-PEKVBPLLSA-N", "inchi": "InChI=1S/C19H27NO3/c1-6-23-19(22)18(14(4)5)20-17(21)12-9-15-7-10-16(11-8-15)13(2)3/h7-14,18H,6H2,1-5H3,(H,20,21)/b12-9+/t18-/m0/s1", "smiles": "CCOC(=O)[C@@H](NC(=O)\\C=C\\c1ccc(cc1)C(C)C)C(C)C"}, {"compound_id": 3230081, "pref_name": "N-METHYLBENZENESULFONAMIDE", "inchikey": "SVDVKEBISAOWJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2S/c1-8-11(9,10)7-5-3-2-4-6-7/h2-6,8H,1H3", "smiles": "CNS(=O)(=O)c1ccccc1"}, {"compound_id": 3431909, "pref_name": "5-(4-METHYLPHENYL)-1,3,4-OXADIAZOLE-2-THIOL ", "inchikey": "RCICTPARDQGART-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)", "smiles": "Cc1ccc(cc1)c2oc(S)nn2"}, {"compound_id": 3432153, "pref_name": "2-(METHYLTHIO)-5-PHENYL-1,3,4-OXADIAZOLE ", "inchikey": "JVTKECPNVZDYJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2OS/c1-13-9-11-10-8(12-9)7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "CSc1oc(nn1)c2ccccc2"}, {"compound_id": 3218477, "pref_name": "C.I. ACID BLUE 74", "inchikey": "KHLVKKOJDHCJMG-UHFFFAOYSA-L", "inchi": "InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)c1ccc2NC(=C/3Nc4ccc(cc4C3=O)S(=O)(=O)[O-])C(=O)c2c1"}, {"compound_id": 3427579, "pref_name": "3-(4-{2-[5-(4-CHLORO-PHENYL)-[1,2,4]OXADIAZOL-3-YL]-ETHOXY}-PHENYL)-2-ISOPROPOXY-PROPIONIC ACID ", "inchikey": "BLJCSKWXDQZJDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN2O5/c1-14(2)29-19(22(26)27)13-15-3-9-18(10-4-15)28-12-11-20-24-21(30-25-20)16-5-7-17(23)8-6-16/h3-10,14,19H,11-13H2,1-2H3,(H,26,27)", "smiles": "CC(C)OC(Cc1ccc(OCCc2noc(n2)c3ccc(Cl)cc3)cc1)C(=O)O"}, {"compound_id": 3236591, "pref_name": "(E)-2-HEXEN-1-OL", "inchikey": "ZCHHRLHTBGRGOT-SNAWJCMRSA-N", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+", "smiles": "CCC/C=C/CO"}, {"compound_id": 3234567, "pref_name": "ADENOSINE, N-BENZOYL-5'-O-[BIS(4-METHOXYPHENYL)PHENYLMETHYL]-2'-DEOXY-", "inchikey": "LPICNYATEWGYHI-WIHCDAFUSA-N", "inchi": "InChI=1S/C38H35N5O6/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-22-32-31(44)21-33(49-32)43-24-41-34-35(39-23-40-36(34)43)42-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33,44H,21-22H2,1-2H3,(H,39,40,42,45)/t31-,32+,33+/m0/s1", "smiles": "COc1ccc(cc1)C(OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC(=O)c1ccccc1)(c1ccccc1)c1ccc(OC)cc1"}, {"compound_id": 3257027, "pref_name": "1-BROMO-2-METHYLNAPHTHALENE", "inchikey": "CMIMBQIBIZZZHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Br/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-7H,1H3", "smiles": "Cc1ccc2ccccc2c1Br"}, {"compound_id": 3242338, "pref_name": "IMIDAZO[4,5-D]IMIDAZOLE-2,5(1H,3H)-DIONE, TETRAHYDRO-1,3,4,6-TETRAKIS[(2-HYDROXYETHOXY)METHYL]-", "inchikey": "NKPQXGFVCNENAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30N4O10/c21-1-5-27-9-17-13-14(19(15(17)25)11-29-7-3-23)20(12-30-8-4-24)16(26)18(13)10-28-6-2-22/h13-14,21-24H,1-12H2/t13-,14-", "smiles": "OCCOCN1C2C(N(COCCO)C1=O)N(COCCO)C(=O)N2COCCO"}, {"compound_id": 3211008, "pref_name": "ETHYL CHLOROETHOXYACETATE", "inchikey": "CCAITLKAFIMPIT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11ClO3/c1-3-9-5(7)6(8)10-4-2/h5H,3-4H2,1-2H3", "smiles": "O=C(OCC)C(Cl)OCC"}, {"compound_id": 3206929, "pref_name": "METHYL 3-HYDROXYOCTANOATE", "inchikey": "FHWBTAQRRDZDIY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O3/c1-3-4-5-6-8(10)7-9(11)12-2/h8,10H,3-7H2,1-2H3", "smiles": "O=C(OC)CC(O)CCCCC"}, {"compound_id": 3215563, "pref_name": "6ALPHA-HYDROXY-17BETA-ETHINYLESTRADIOL", "inchikey": "QAPYNJHRINFWAG-SSFAQJFESA-N", "inchi": "InChI=1S/C21H26O3/c1-4-21(24)10-8-18-19(2)12-17(23)15-11-13(22)5-6-14(15)16(19)7-9-20(18,21)3/h1,5-6,11,16-18,22-24H,7-10,12H2,2-3H3/t16-,17+,18+,19-,20+,21+/m1/s1", "smiles": "C#C[C@@]1(CC[C@H]2[C@]3(C)C[C@@H](c4cc(ccc4[C@H]3CC[C@]12C)O)O)O"}, {"compound_id": 3431718, "pref_name": "ISOCHONDODENDRINE", "inchikey": "XIOGHHPVBVXQIV-VSGBNLITSA-N", "inchi": "InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1", "smiles": "COc1cc2CCN(C)[C@@H]3Cc4ccc(Oc5c(O)c(OC)cc6CCN(C)[C@H](Cc7ccc(Oc(c1O)c23)cc7)c56)cc4"}, {"compound_id": 3211539, "pref_name": "DISODIUM 4-[3-(4,5-DICHLORO-2-METHYLPHENYL)-4,5-DIHYDRO-1-[4-[(2-HYDROXYETHYL)SULPHONYL]PHENYL]-1H-PYRAZOL-5-YL]BENZENE-1,3-DISULPHONATE", "inchikey": "MRFHZEPMEHLOAQ-UHFFFAOYSA-L", "inchi": "InChI=1/C24H22Cl2N2O9S3.2Na/c1-14-10-20(25)21(26)12-19(14)22-13-23(18-7-6-17(39(32,33)34)11-24(18)40(35,36)37)28(27-22)15-2-4-16(5-3-15)38(30,31)9-8-29;;/h2-7,10-12,23,29H,8-9,13H2,1H3,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(=C1)S(=O)(=O)[O-])C2N(N=C(C=3C=C(Cl)C(Cl)=CC3C)C2)C4=CC=C(C=C4)S(=O)(=O)CCO"}, {"compound_id": 3204154, "pref_name": "OCTYLDIMETHYLAMINE OXIDE", "inchikey": "RSVIRMFSJVHWJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23NO/c1-4-5-6-7-8-9-10-11(2,3)12/h4-10H2,1-3H3", "smiles": "CCCCCCCC[N+](C)(C)[O-]"}, {"compound_id": 3211375, "pref_name": "(S)-BENZYL [1-BENZYL-3-CHLORO-2-OXOPROPYL]CARBAMATE", "inchikey": "OYHLRJGDELITAF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)CCl)CC=2C=CC=CC2"}, {"compound_id": 3431503, "pref_name": "PRENYLETIN 6-METHYL ETHER", "inchikey": "ZLPLFUBVEZVYDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O4/c1-10(2)6-7-18-14-9-12-11(8-13(14)17-3)4-5-15(16)19-12/h4-6,8-9H,7H2,1-3H3", "smiles": "COc1cc2C=CC(=O)Oc2cc1OCC=C(C)C"}, {"compound_id": 3236700, "pref_name": "ZINC BIS(2-ETHYLHEXANOATE)", "inchikey": "IFNXAMCERSVZCV-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H16O2.Zn/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2", "smiles": "[Zn+2].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-]"}, {"compound_id": 3445501, "pref_name": "1-(4-BROMOPHENYL)-4-(2,5-DIHYROXYPHENACYL)-3,5-DIMETHYLPYRAZOLE", "inchikey": "GYGWZXNSIUJGMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17BrN2O3/c1-11-16(10-19(25)17-9-15(23)7-8-18(17)24)12(2)22(21-11)14-5-3-13(20)4-6-14/h3-9,23-24H,10H2,1-2H3", "smiles": "Cc1nn(c(C)c1CC(=O)c2cc(O)ccc2O)c3ccc(Br)cc3"}, {"compound_id": 3440904, "pref_name": "7-(2-CHLOROPHENYL)-2-(CYCLOPENTYLAMINO)-7,8-DIHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "NKUZPBUFQXYRIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3O/c20-16-8-4-3-7-14(16)12-9-17-15(18(24)10-12)11-21-19(23-17)22-13-5-1-2-6-13/h3-4,7-8,11-13H,1-2,5-6,9-10H2,(H,21,22,23)", "smiles": "Clc1ccccc1C2CC(=O)c3cnc(NC4CCCC4)nc3C2"}, {"compound_id": 3196504, "pref_name": "9,10-ANTHRACENEDIONE, 4,5-BIS(METHYLAMINO)-1,8-DIHYDROXY-", "inchikey": "GCAWNTQAMNBDAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)12-8(18-2)4-6-10(20)14(12)16(13)22/h3-6,17-20H,1-2H3", "smiles": "CNc1ccc(O)c2c1C(=O)c1c(NC)ccc(O)c1C2=O"}, {"compound_id": 3456320, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(5-METHYL-2-PHENOXYPHENYL)ACETAMIDE", "inchikey": "DDUDBYYLBCXEQM-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-12-9-10-15(22-13-7-5-4-6-8-13)14(11-12)16(19-21-3)17(20)18-2/h4-11H,1-3H3,(H,18,20)/b19-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1cc(C)ccc1Oc2ccccc2"}, {"compound_id": 3460221, "pref_name": "(E)-2-(2,3-DIMETHYLPHENYLAMINO)-N'-(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YLIDENE)BENZOHYDRAZIDE", "inchikey": "KNPOGIABYHECLH-HPNDGRJYSA-N", "inchi": "InChI=1S/C25H31N3O/c1-16-9-8-12-20(17(16)2)26-21-11-7-6-10-19(21)23(29)28-27-22-15-18-13-14-25(22,5)24(18,3)4/h6-12,18,26H,13-15H2,1-5H3,(H,28,29)/b27-22+", "smiles": "Cc1cccc(Nc2ccccc2C(=O)N\\N=C\\3/CC4CCC3(C)C4(C)C)c1C"}, {"compound_id": 3208421, "pref_name": "FEPROMIDE", "inchikey": "QFSBWEZVTZCUPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O5/c1-27-20-13-17(14-21(28-2)22(20)29-3)23(26)24-18(15-25-11-7-8-12-25)16-30-19-9-5-4-6-10-19/h4-6,9-10,13-14,18H,7-8,11-12,15-16H2,1-3H3,(H,24,26)", "smiles": "COc1cc(cc(OC)c1OC)C(=O)NC(COc2ccccc2)CN3CCCC3"}, {"compound_id": 3231982, "pref_name": "N-ETHYL-N-[2-(PHOSPHONOOXY)ETHYL]PERFLUOROOCTANESULFONAMIDE", "inchikey": "JRSUJBJSUYPODE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11F17NO6PS/c1-2-30(3-4-36-37(31,32)33)38(34,35)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-4H2,1H3,(H2,31,32,33)", "smiles": "C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[S](=O)(=O)N(CC)CCO[P](=O)(O[H])O[H]"}, {"compound_id": 3232914, "pref_name": "CLORSULON", "inchikey": "QOVTVIYTBRHADL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18)", "smiles": "Nc1cc(C(=C(Cl)Cl)Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N"}, {"compound_id": 3251035, "pref_name": "6-HYDROXY-5-METHYL-2-[(5-METHYL-1H-IMIDAZOL-4-YL)METHYL]-3,4-DIHYDROPYRIDO[4,3-B]INDOL-1-ONE", "inchikey": "UUQDYYPVWUOAOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O2/c1-10-12(19-9-18-10)8-21-7-6-13-15(17(21)23)11-4-3-5-14(22)16(11)20(13)2/h3-5,9,22H,6-8H2,1-2H3,(H,18,19)", "smiles": "Cc1c(CN2CCc3c(c4cccc(c4n3C)O)C2=O)[nH]cn1"}, {"compound_id": 3440556, "pref_name": "BOTRYODIPLODIN ACETATE", "inchikey": "GHQKPYDTGPURDU-CGMLFGJQSA-N", "inchi": "InChI=1S/C9H14O4/c1-5-8(6(2)10)4-12-9(5)13-7(3)11/h5,8-9H,4H2,1-3H3/t5-,8-,9+/m1/s1", "smiles": "C[C@H]1[C@H](OC(=O)C)OC[C@H]1C(=O)C"}, {"compound_id": 3232389, "pref_name": "PROPANENITRILE, 3-[[2-(ACETYLOXY)ETHYL][4-[[2-(METHYLSULFONYL)-4-NITROPHENYL]AZO]PHENYL]AMINO]-", "inchikey": "BBCMFXGIGGXVPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N5O6S/c1-15(26)31-13-12-24(11-3-10-21)17-6-4-16(5-7-17)22-23-19-9-8-18(25(27)28)14-20(19)32(2,29)30/h4-9,14H,3,11-13H2,1-2H3/b23-22+", "smiles": "CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)C"}, {"compound_id": 3250513, "pref_name": "2-[[3-[4-(2-AMINO-2-OXOETHYL)PHENOXY]-2-HYDROXYPROPYL]AMINO]PROPYL HYDROGEN SULFATE  (ATENOLOL MET 17 - 362)", "inchikey": "IVFRXEVEFVEYIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O7S/c1-10(8-23-24(19,20)21)16-7-12(17)9-22-13-4-2-11(3-5-13)6-14(15)18/h2-5,10,12,16-17H,6-9H2,1H3,(H2,15,18)(H,19,20,21)", "smiles": "O(c1ccc(CC(N)=O)cc1)CC(CNC(C)COS(=O)(O)=O)O"}, {"compound_id": 3234154, "pref_name": "9-BUTYL-9H-CARBAZOLE-3-CARBALDEHYDE", "inchikey": "MNLZGFHCFGWITO-UHFFFAOYSA-N", "inchi": "InChI=1/C17H17NO/c1-2-3-10-18-16-7-5-4-6-14(16)15-11-13(12-19)8-9-17(15)18/h4-9,11-12H,2-3,10H2,1H3", "smiles": "O=CC1=CC=C2C(=C1)C=3C=CC=CC3N2CCCC"}, {"compound_id": 3225402, "pref_name": "4-[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AZO]-3-HYDROXY-N-[3-(2-PHENOXYETHOXY)PROPYL]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "LYZNHEVPFRMISK-UHFFFAOYSA-N", "inchi": "InChI=1/C36H29N3O6/c40-33-26-14-6-7-15-27(26)34(41)31-28(33)16-8-17-30(31)38-39-32-25-13-5-4-10-23(25)22-29(35(32)42)36(43)37-18-9-19-44-20-21-45-24-11-2-1-3-12-24/h1-8,10-17,22,42H,9,18-21H2,(H,37,43)", "smiles": "O=C(NCCCOCCOC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC4=CC=CC=5C(=O)C=6C=CC=CC6C(=O)C45)=C2O"}, {"compound_id": 3444641, "pref_name": "2-MORPHOLINOCYCLOHEXANOL", "inchikey": "VRWZNEVHNNIRKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO2/c12-10-4-2-1-3-9(10)11-5-7-13-8-6-11/h9-10,12H,1-8H2", "smiles": "OC1CCCCC1N2CCOCC2"}, {"compound_id": 3259505, "pref_name": "N-(3-ACETYL-4-HYDROXYPHENYL)HEPTAN-1-AMIDE", "inchikey": "YLBAPXILOGJWPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO3/c1-3-4-5-6-7-15(19)16-12-8-9-14(18)13(10-12)11(2)17/h8-10,18H,3-7H2,1-2H3,(H,16,19)", "smiles": "CCCCCCC(=O)Nc1cc(C(=O)C)c(O)cc1"}, {"compound_id": 3259930, "pref_name": "DIMETIPIRIUM BROMIDE", "inchikey": "XPDQVVMCVFQWCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30NO3/c1-18-14-15-19(2)24(18,3)16-17-27-22(25)23(26,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,26H,14-17H2,1-3H3/q+1", "smiles": "[Br-].CC1CCC(C)[N+]1(C)CCOC(=O)C(O)(c2ccccc2)c3ccccc3"}, {"compound_id": 3209823, "pref_name": "4-(METHYLNITROSAMINO)-4-(3-PYRIDYL)BUTANAL", "inchikey": "FRJHUNPWTKLYGL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N3O2/c1-13(12-15)10(5-3-7-14)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3", "smiles": "CN(N=O)C(CCC=O)C1=CC=CN=C1"}, {"compound_id": 3445079, "pref_name": "TERTIARYBUTYL ETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "LNBWZVJRWPKOSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27ClN2O4S/c1-7-30-22(28)18-13(2)26-14(3)19(23(29)31-24(4,5)6)20(18)17-12-32-21(27-17)15-8-10-16(25)11-9-15/h8-12,20,26H,7H2,1-6H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C)C"}, {"compound_id": 3194094, "pref_name": "UNDECYL METHACRYLATE", "inchikey": "KRLHYNPADOCLAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-13-17-15(16)14(2)3/h2,4-13H2,1,3H3", "smiles": "CCCCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3452682, "pref_name": "3-(2-PROPYLPENTANOYLOXY)PROPYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE", "inchikey": "ZJLDOIQGZCMALY-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H45NO5/c1-7-10-24(11-8-2)30(36)38-20-9-21-39-31(37)25-14-12-23(13-15-25)29(35)34-26-16-17-27-28(22-26)33(5,6)19-18-32(27,3)4/h12-17,22,24H,7-11,18-21H2,1-6H3,(H,34,35)", "smiles": "CCCC(CCC)C(=O)OCCCOC(=O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C"}, {"compound_id": 3241425, "pref_name": "TYRAMINE GLUCURONIDE", "inchikey": "AQKVISOBVPVACA-BYNIDDHOSA-N", "inchi": "InChI=1S/C14H19NO7/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14,16-18H,5-6,15H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1", "smiles": "c1cc(ccc1CCN)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2320757, "pref_name": "METHSCOPOLAMINE", "inchikey": "LZCOQTDXKCNBEE-IKIFYQGPSA-N", "inchi": "InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1", "smiles": "C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12"}, {"compound_id": 3248220, "pref_name": "DIISOPROPYL FUMARATE", "inchikey": "FNMTVMWFISHPEV-AATRIKPKSA-N", "inchi": "InChI=1/C10H16O4/c1-7(2)13-9(11)5-6-10(12)14-8(3)4/h5-8H,1-4H3", "smiles": "CC(C)OC(=O)C=CC(=O)OC(C)C"}, {"compound_id": 3227719, "pref_name": "2,4-DIHYDRO-4-METHYL-5-(TRIFLUOROMETHYL)-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "HUZASKHMPBJXJP-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)", "smiles": "FC(F)(F)C1=NNC(=S)N1C"}, {"compound_id": 3446760, "pref_name": "N-(3,4-DIMETHOXYBENZYL)-N-METHYL-4-OCTYLBENZAMIDE", "inchikey": "SDODLNAOPXFZAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H35NO3/c1-5-6-7-8-9-10-11-20-12-15-22(16-13-20)25(27)26(2)19-21-14-17-23(28-3)24(18-21)29-4/h12-18H,5-11,19H2,1-4H3", "smiles": "CCCCCCCCc1ccc(cc1)C(=O)N(C)Cc2ccc(OC)c(OC)c2"}, {"compound_id": 3220096, "pref_name": "2-HEXYL-4-METHYL-1,3-DIOXOLANE", "inchikey": "GFNFPBSXMBRHRU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-3-4-5-6-7-10-11-8-9(2)12-10/h9-10H,3-8H2,1-2H3", "smiles": "O1CC(OC1CCCCCC)C"}, {"compound_id": 3457256, "pref_name": "1,3-DIHYDROXYPROPAN-2-YL PENTATRIACONTA-4,6,8-TRIENOATE", "inchikey": "NBIVQUOHXGFYQM-YFGNAISGSA-N", "inchi": "InChI=1S/C38H70O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38(41)42-37(35-39)36-40/h27-32,37,39-40H,2-26,33-36H2,1H3/b28-27+,30-29+,32-31+", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C=C\\C=C\\CCC(=O)OC(CO)CO"}, {"compound_id": 3217580, "pref_name": "1,3-DIOXOLANE, 2-ETHENYL-", "inchikey": "KKBHSBATGOQADJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-2-5-6-3-4-7-5/h2,5H,1,3-4H2", "smiles": "C=CC1OCCO1"}, {"compound_id": 3460247, "pref_name": "4-(1-(2,4-DICHLOROBENZYL)-5,6-DIMETHOXY-1H-INDOL-3-YL)-2-HYDROXY-4-OXOBUT-2-ENOIC ACID", "inchikey": "BFDGMBVKTFBYDF-LSCVHKIXSA-N", "inchi": "InChI=1S/C21H17Cl2NO6/c1-29-19-6-13-14(17(25)8-18(26)21(27)28)10-24(16(13)7-20(19)30-2)9-11-3-4-12(22)5-15(11)23/h3-8,10,26H,9H2,1-2H3,(H,27,28)/b18-8-", "smiles": "COc1cc2c(cn(Cc3ccc(Cl)cc3Cl)c2cc1OC)C(=O)\\C=C(/O)\\C(=O)O"}, {"compound_id": 3455294, "pref_name": "1-(2-(CHLOROMETHYL)-1H-BENZO[D]IMIDAZOL-1-YL)ETHANONE", "inchikey": "XOAVRYNXKLYQMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN2O/c1-7(14)13-9-5-3-2-4-8(9)12-10(13)6-11/h2-5H,6H2,1H3", "smiles": "CC(=O)n1c(CCl)nc2ccccc12"}, {"compound_id": 2126603, "pref_name": "ENZASTAURIN HYDROCHLORIDE", "inchikey": "UUADYKVKJIMIPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H29N5O2.ClH/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21;/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39);1H", "smiles": "Cl.Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21"}, {"compound_id": 3218126, "pref_name": "BENZENESULFONOTHIOIC ACID, 4-METHYL-, S-METHYL ESTER (9CI)", "inchikey": "YSAGJMNZJWNJOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2S2/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3", "smiles": "CSS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3446450, "pref_name": "7-(4-CHLOROPHENYL)-4-PHENYL-2-(4-(PIPERAZIN-1-YL)PHENYL)-1,8-NAPHTHYRIDINE", "inchikey": "LLOXLJIOWKIEBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H25ClN4/c31-24-10-6-22(7-11-24)28-15-14-26-27(21-4-2-1-3-5-21)20-29(34-30(26)33-28)23-8-12-25(13-9-23)35-18-16-32-17-19-35/h1-15,20,32H,16-19H2", "smiles": "Clc1ccc(cc1)c2ccc3c(cc(nc3n2)c4ccc(cc4)N5CCNCC5)c6ccccc6"}, {"compound_id": 3211219, "pref_name": "7-METHOXY-4-METHYLCOUMARIN", "inchikey": "UDFPKNSWSYBIHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3", "smiles": "COc1ccc2c(C)cc(=O)oc2c1"}, {"compound_id": 3459683, "pref_name": "1,4-BIS(7-BROMO-10H-BENZO[B]PYRIDO[2,3-E][1,4]THIAZIN-10-YL]BUTANE", "inchikey": "ORGJYJLTOIWILX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20Br2N4S2/c27-17-7-9-19-23(15-17)33-21-5-3-11-29-25(21)31(19)13-1-2-14-32-20-10-8-18(28)16-24(20)34-22-6-4-12-30-26(22)32/h3-12,15-16H,1-2,13-14H2", "smiles": "Brc1ccc2N(CCCCN3c4ccc(Br)cc4Sc5cccnc35)c6ncccc6Sc2c1"}, {"compound_id": 3458244, "pref_name": "(4-METHYL-PIPERAZIN-1-YL)-[1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL]METHANONE", "inchikey": "QQKQXZMTFQCPAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N5O/c1-23-11-13-24(14-12-23)20(26)18-15-25(17-5-3-2-4-6-17)22-19(18)16-7-9-21-10-8-16/h2-10,15H,11-14H2,1H3", "smiles": "CN1CCN(CC1)C(=O)c2cn(nc2c3ccncc3)c4ccccc4"}, {"compound_id": 3460988, "pref_name": "APIGENIN TRIACETATE", "inchikey": "IVXFOQQPPONQTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16O8/c1-11(22)26-15-6-4-14(5-7-15)18-10-17(25)21-19(28-13(3)24)8-16(27-12(2)23)9-20(21)29-18/h4-10H,1-3H3", "smiles": "CC(=O)Oc1ccc(cc1)C2=CC(=O)c3c(OC(=O)C)cc(OC(=O)C)cc3O2"}, {"compound_id": 3246163, "pref_name": "DIMETHYL N,N'-(METHYLENEDI-4,1-PHENYLENE)BIS(2-METHYL-BETA-ALANINATE)", "inchikey": "XJQDOEYAAOYHLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O4/c1-22(2,20(26)28-5)24-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)25-23(3,4)21(27)29-6/h7-14,24-25H,15H2,1-6H3", "smiles": "COC(=O)C(C)(C)Nc1ccc(Cc2ccc(NC(C)(C)C(=O)OC)cc2)cc1"}, {"compound_id": 3257646, "pref_name": "2-(TERT-BUTYL)-9H-THIOXANTHEN-9-ONE", "inchikey": "LFCIPFQOPWQEPF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16OS/c1-17(2,3)11-8-9-15-13(10-11)16(18)12-6-4-5-7-14(12)19-15/h4-10H,1-3H3", "smiles": "O=C1C=2C=CC=CC2SC3=CC=C(C=C31)C(C)(C)C"}, {"compound_id": 3458486, "pref_name": "2-(3-CHLOROPHENYL)-3-(((3-(PYRIDIN-4-YL)-1-(P-TOLYL)-1HPYRAZOL-4-YL)METHYLENE)AMINO)-QUINAZOLIN-4(3H)-ONE", "inchikey": "CISGFKBLBGMHBD-DPNNOFEESA-N", "inchi": "InChI=1S/C30H21ClN6O/c1-20-9-11-25(12-10-20)36-19-23(28(35-36)21-13-15-32-16-14-21)18-33-37-29(22-5-4-6-24(31)17-22)34-27-8-3-2-7-26(27)30(37)38/h2-19H,1H3/b33-18+", "smiles": "Cc1ccc(cc1)n2cc(\\C=N\\N3C(=O)c4ccccc4N=C3c5cccc(Cl)c5)c(n2)c6ccncc6"}, {"compound_id": 3224912, "pref_name": "2-ACETYLPYRIDINE", "inchikey": "AJKVQEKCUACUMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3", "smiles": "CC(=O)C1=CC=CC=N1"}, {"compound_id": 3239570, "pref_name": "ETHYL 2,4-DIMETHYLBENZOATE", "inchikey": "RJYPOWRKMKNFHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-4-13-11(12)10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3", "smiles": "CCOC(=O)c1c(C)cc(C)cc1"}, {"compound_id": 3227062, "pref_name": "1-(5-METHYL-2-FURYL)PROPAN-1-ONE", "inchikey": "BXLPZYAVKVFXEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3", "smiles": "CCC(=O)C1=CC=C(O1)C"}, {"compound_id": 3204559, "pref_name": "TRICHLORO(1,2-DIBROMOETHYL)SILANE", "inchikey": "LHCWILZPIFWPAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C2H3Br2Cl3Si/c3-1-2(4)8(5,6)7/h2H,1H2", "smiles": "Cl[Si](Cl)(Cl)C(Br)CBr"}, {"compound_id": 3208666, "pref_name": "TRIMETHYL(2,2,3,3-TETRAFLUOROCYCLOBUTYL)SILANE", "inchikey": "CGZAQWRXEYZMTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12F4Si/c1-12(2,3)5-4-6(8,9)7(5,10)11/h5H,4H2,1-3H3", "smiles": "FC1(F)CC(C1(F)F)[Si](C)(C)C"}, {"compound_id": 3258453, "pref_name": "TETRABROMOBISPHENOL-A", "inchikey": "QPZHSCPXMCTYON-UHFFFAOYSA-N", "smiles": "CC(C)(C1=CC=C(C=C1)O)C2=C(C(=C(C(=C2Br)Br)O)Br)Br"}, {"compound_id": 3218400, "pref_name": "[3-ACETOXY-2-[(2-AMINO-6-HYDROXY-PURIN-9-YL)METHOXY]PROPYL] (2S)-[[(5-CHLORO-2-HYDROXY-PHENYL)-PHENYL-METHYLENE]AMINO]-3-METHYL-BUTANOATE", "inchikey": "VTSWPGYCVGVEOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31ClN6O7/c1-17(12-32-25(19-6-4-3-5-7-19)22-11-20(30)8-9-23(22)38)10-24(39)42-14-21(13-41-18(2)37)43-16-36-15-33-26-27(36)34-29(31)35-28(26)40/h3-9,11,15,17,21,38H,10,12-14,16H2,1-2H3,(H3,31,34,35,40)", "smiles": "CC(CN=C(c1ccccc1)c1cc(Cl)ccc1O)CC(=O)OCC(COC(C)=O)OCn1cnc2c(O)nc(N)nc12"}, {"compound_id": 3194963, "pref_name": "ETHYL 2-BENZYLBUTYRATE", "inchikey": "QDCUBAFTOOPBFR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3", "smiles": "O=C(OCC)C(CC=1C=CC=CC1)CC"}, {"compound_id": 3208080, "pref_name": "RANITIDINE MET 18 -669", "inchikey": "QXNVOEVIVMZMGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H40ClN4O15S/c1-27-13(8-29(41)42)28-6-7-46-10-12-5-4-11(43-12)9-30(2,3,26,22-18(35)14(31)16(33)20(44-22)24(37)38)23-19(36)15(32)17(34)21(45-23)25(39)40/h4-5,8,14-23,27-28,31-36H,6-7,9-10H2,1-3H3,(H,37,38)(H,39,40)", "smiles": "S(Cc1oc(CN(C2C(C(C(C(O2)C(O)=O)O)O)O)(C3C(C(C(C(O3)C(O)=O)O)O)O)(C)(Cl)C)cc1)CCNC(NC)=CN(=O)=O"}, {"compound_id": 3206182, "pref_name": "DISODIUM 3-HYDROXY-4-(4-PHENYLAZO)PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "YDGHROMBRLEXLZ-UHFFFAOYSA-L", "inchi": "InChI=1/C22H16N4O7S2.2Na/c27-22-20(35(31,32)33)13-14-12-18(34(28,29)30)10-11-19(14)21(22)26-25-17-8-6-16(7-9-17)24-23-15-4-2-1-3-5-15;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/rC22H14N4Na2O7S2/c27-34-36(30,31)18-10-11-19-14(12-18)13-20(37(32,33)35-28)22(29)21(19)26-25-17-8-6-16(7-9-17)24-23-15-4-2-1-3-5-15/h1-13,29H", "smiles": "Oc1c(N=Nc2ccc(cc2)N=Nc3ccccc3)c4ccc(cc4cc1S(=O)(=O)O[Na])S(=O)(=O)O[Na]"}, {"compound_id": 3228305, "pref_name": "3-(4-PIPERIDYL)-1H-INDOLE", "inchikey": "KAIRZPVWWIMPFT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-4,9-10,14-15H,5-8H2", "smiles": "C=1C=CC2=C(C1)NC=C2C3CCNCC3"}, {"compound_id": 3437600, "pref_name": "2-[5-(3-NITROPHENYL)-1,3,4-OXADIAZOL-2-YL]-BENZENAMINE", "inchikey": "AKQRNVUGKORCMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N4O3/c15-12-7-2-1-6-11(12)14-17-16-13(21-14)9-4-3-5-10(8-9)18(19)20/h1-8H,15H2", "smiles": "Nc1ccccc1c2oc(nn2)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3214634, "pref_name": "(R)-QUINACRINE", "inchikey": "GPKJTRJOBQGKQK-MRXNPFEDSA-N", "inchi": "InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1", "smiles": "CCN(CC)CCC[C@@H](C)N=c1c2ccc(cc2[nH]c2ccc(cc12)OC)Cl"}, {"compound_id": 3214796, "pref_name": "1,4-BIS(BROMOMETHYL)-2,5-DIMETHYLBENZENE", "inchikey": "MUSYLRHTIZVVCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Br2/c1-7-3-10(6-12)8(2)4-9(7)5-11/h3-4H,5-6H2,1-2H3", "smiles": "Cc1cc(CBr)c(C)cc1CBr"}, {"compound_id": 3453576, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-METHYLBENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "XUXJGJYIFRMBOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3O/c1-4-12-13(16)14(19(3)18-12)15(20)17-9-11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H,17,20)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(C)cc2)c1Cl"}, {"compound_id": 3447047, "pref_name": "2-ETHYLFURAN", "inchikey": "HLPIHRDZBHXTFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3", "smiles": "CCc1occc1"}, {"compound_id": 2125060, "pref_name": "PROBUCOL", "inchikey": "FYPMFJGVHOHGLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3", "smiles": "CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1"}, {"compound_id": 3443914, "pref_name": "2-METHYL-8,9,10,11-TETRAHYDRO-6H-CHROMENO[4,3-B]QUINOLIN-6-ONE", "inchikey": "VAPADQYBANFREN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO2/c1-10-6-7-15-12(8-10)16-13(17(19)20-15)9-11-4-2-3-5-14(11)18-16/h6-9H,2-5H2,1H3", "smiles": "Cc1ccc2OC(=O)c3cc4CCCCc4nc3c2c1"}, {"compound_id": 3251286, "pref_name": "2-(DIMETHYLAMINO)ETHYL 4-(ACETYLAMINO)BENZOATE", "inchikey": "FZLZGULUHIGIOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O3/c1-10(16)14-12-6-4-11(5-7-12)13(17)18-9-8-15(2)3/h4-7H,8-9H2,1-3H3,(H,14,16)", "smiles": "CN(C)CCOC(=O)c1ccc(NC(=O)C)cc1"}, {"compound_id": 2324421, "pref_name": "LOTILANER", "inchikey": "HDKWFBCPLKNOCK-SFHVURJKSA-N", "inchi": "InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/s1", "smiles": "Cc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F"}, {"compound_id": 3432514, "pref_name": "IPRODIONE", "inchikey": "ONUFESLQCSAYKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)", "smiles": "CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2"}, {"compound_id": 3213255, "pref_name": "METHYL HEPTAFLUOROBUTYRATE", "inchikey": "MRPUVAKBXDBGJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3F7O2/c1-14-2(13)3(6,7)4(8,9)5(10,11)12/h1H3", "smiles": "COC(=O)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3260652, "pref_name": "2-NAPHTHALENESULFONIC ACID, 7-AMINO-4-HYDROXY-3-[(2-SULFOPHENYL)AZO]-", "inchikey": "WJBNEMQYSHMDPS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N3O7S2/c17-10-5-6-11-9(7-10)8-14(28(24,25)26)15(16(11)20)19-18-12-3-1-2-4-13(12)27(21,22)23/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)", "smiles": "O=S(=O)(O)C=1C=CC=CC1N=NC=2C(O)=C3C=CC(N)=CC3=CC2S(=O)(=O)O"}, {"compound_id": 3239997, "pref_name": "2-METHYL-1-(3-SULPHONATOPROPYL)NAPHTHO[1,2-D]THIAZOLIUM", "inchikey": "DTCXTTJRDSLBBR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15NO3S2/c1-11-16(9-4-10-21(17,18)19)15-13-6-3-2-5-12(13)7-8-14(15)20-11/h2-3,5-8H,4,9-10H2,1H3", "smiles": "O=S(=O)([O-])CCC[N+]1=C(SC2=CC=C3C=CC=CC3=C21)C"}, {"compound_id": 3216217, "pref_name": "PERFLUOROTETRADECANE", "inchikey": "HYZQZWDYBKVIRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14F30/c15-1(16,3(19,20)5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)41)2(17,18)4(21,22)6(25,26)8(29,30)10(33,34)12(37,38)14(42,43)44", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3430344, "pref_name": "[6-ETHANESULFINYL-2-(4-METHANESULFONYLPHENYL)PYRIMIDIN-4-YL]THIOPHEN-2-YLMETHYLAMINE ", "inchikey": "HJLSZJSABIWMKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3S3/c1-3-26(22)17-11-16(19-12-14-5-4-10-25-14)20-18(21-17)13-6-8-15(9-7-13)27(2,23)24/h4-11H,3,12H2,1-2H3,(H,19,20,21)", "smiles": "CCS(=O)c1cc(NCc2cccs2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3434472, "pref_name": "(E)-3-(1-(BUTYLAMINO)ETHYLIDENE)-6-METHYL-3H-PYRAN-2,4-DIONE", "inchikey": "NWGCCLVADUDODN-PKNBQFBNSA-N", "inchi": "InChI=1S/C12H17NO3/c1-4-5-6-13-9(3)11-10(14)7-8(2)16-12(11)15/h7,13H,4-6H2,1-3H3/b11-9+", "smiles": "CCCCN\\C(=C/1\\C(=O)OC(=CC1=O)C)\\C"}, {"compound_id": 3431604, "pref_name": "4-(4-((3-FLUOROPHENYL)(HYDROXYIMINO)METHYL)PYRIMIDIN-2-YLAMINO)BENZONITRILE ", "inchikey": "CBCQPVSYJKZTDV-ULJHMMPZSA-N", "inchi": "InChI=1S/C18H12FN5O/c19-14-3-1-2-13(10-14)17(24-25)16-8-9-21-18(23-16)22-15-6-4-12(11-20)5-7-15/h1-10,25H,(H,21,22,23)/b24-17-", "smiles": "O\\N=C(\\c1cccc(F)c1)/c2ccnc(Nc3ccc(cc3)C#N)n2"}, {"compound_id": 3435812, "pref_name": "1-{2-[2-METHOXY-4-(3-NAPHTHALEN-1-YL-4,5-DIHYDROISOXAZOL-5-YLMETHYL)-PHENOXY]-ETHYL}-PIPERIDINE", "inchikey": "PASSFFGSAHMKEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32N2O3/c1-31-28-19-21(12-13-27(28)32-17-16-30-14-5-2-6-15-30)18-23-20-26(29-33-23)25-11-7-9-22-8-3-4-10-24(22)25/h3-4,7-13,19,23H,2,5-6,14-18,20H2,1H3", "smiles": "COc1cc(CC2CC(=NO2)c3cccc4ccccc34)ccc1OCCN5CCCCC5"}, {"compound_id": 3243974, "pref_name": "TRIS(2-CHLOROETHYL) PHOSPHATE (TCEP)", "inchikey": "HQUQLFOMPYWACS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2", "smiles": "ClCCOP(=O)(OCCCl)OCCCl"}, {"compound_id": 3240075, "pref_name": "C17-ALKYL 4 ETHYL SULFATE", "inchikey": "DRHATXZCOAWCFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-18-19-30-20-21-31-22-23-32-24-25-33-34(26,27)28/h2-25H2,1H3,(H,26,27,28)", "smiles": "OS(OCCOCCOCCOCCOCCCCCCCCCCCCCCCCC)(=O)=O"}, {"compound_id": 3456036, "pref_name": "2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N-METHOXY-N-METHYLNICOTINAMIDE", "inchikey": "LJUIMIBZJRVOIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N6O7S/c1-21(28-4)13(22)9-6-5-7-16-12(9)29(24,25)20-15(23)19-14-17-10(26-2)8-11(18-14)27-3/h5-8H,1-4H3,(H2,17,18,19,20,23)", "smiles": "CON(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3451044, "pref_name": "4,12-SECO-4,12-DIOXODEHYDRORYANODIN", "inchikey": "KGHMNQAMFRXYRU-AVHPQMCVSA-N", "inchi": "InChI=1S/C25H31NO9/c1-12(2)24(33)17(34-18(29)14-7-6-10-26-14)16(28)20(4)11-23(32)21(24,5)19(30)25(35-23)15(27)13(3)8-9-22(20,25)31/h6-7,10,12,15,17,26-27,31-33H,3,8-9,11H2,1-2,4-5H3/t15-,17+,20-,21+,22+,23+,24-,25+/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)C(=O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)C(=C)CC[C@]35O)C(=O)[C@]14C"}, {"compound_id": 3259690, "pref_name": "METHYL 2-ACETYL-3-METHYL-4-OXOVALERATE", "inchikey": "ICETZAWQGQSRCU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O4/c1-5(6(2)10)8(7(3)11)9(12)13-4/h5,8H,1-4H3", "smiles": "O=C(OC)C(C(=O)C)C(C(=O)C)C"}, {"compound_id": 3204761, "pref_name": "3-[(4-ACETAMIDOPHENYL)AZO]-4-HYDROXY-7-[[[[5-HYDROXY-6-(PHENYLAZO)-7-SULPHO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "ICIJDHUPWYQXGB-UHFFFAOYSA-N", "inchi": "InChI=1/C35H27N7O10S2/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23/h2-18,44-45H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52)", "smiles": "OS(=O)(=O)c3cc1cc(ccc1c(O)c3N=Nc2ccccc2)NC(=O)Nc4ccc6c(c4)cc(c(N=Nc5ccc(NC(C)=O)cc5)c6O)S(O)(=O)=O"}, {"compound_id": 3208409, "pref_name": "2-BUTENOIC ACID, 3-PHENYLPROPYL ESTER", "inchikey": "OSJGHGHIAYUYSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h2-5,7-9H,6,10-11H2,1H3/b7-2+", "smiles": "C/C=C/C(=O)OCCCc1ccccc1"}, {"compound_id": 3233790, "pref_name": "4-HYDROXY-3- METHOXYPHENYLGLYCOL SULFATE", "inchikey": "WUFPNASKMLJSND-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O7S/c1-15-9-4-6(7(11)5-10)2-3-8(9)16-17(12,13)14/h2-4,7,10-11H,5H2,1H3,(H,12,13,14)", "smiles": "COC1=C(C=CC(=C1)C(CO)O)OS(=O)(=O)O"}, {"compound_id": 3233060, "pref_name": "ACETALDEHYDE, DIBUTYL ACETAL", "inchikey": "SWTCCCJQNPGXLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c1-4-6-8-11-10(3)12-9-7-5-2/h10H,4-9H2,1-3H3", "smiles": "CCCCOC(C)OCCCC"}, {"compound_id": 3429970, "pref_name": "ETHYL 5-AMINO-2-METHYL-4-(3-NITROPHENYL)-6,7,8,9-TETRAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "YCHHFZRJBHOKQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O4/c1-3-30-22(27)17-12(2)24-21-19(20(23)15-9-4-5-10-16(15)25-21)18(17)13-7-6-8-14(11-13)26(28)29/h6-8,11H,3-5,9-10H2,1-2H3,(H2,23,24,25)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCc3c(N)c2c1c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 2127979, "pref_name": "QUISINOSTAT", "inchikey": "PAWIYAYFNXQGAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)", "smiles": "Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21"}, {"compound_id": 3240937, "pref_name": "AMINOCARB", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)", "smiles": "CNC(=O)Oc1ccc(N(C)C)c(C)c1"}, {"compound_id": 3217490, "pref_name": "2(1H)-QUINOLINETHIONE", "inchikey": "KXZSVYHFYHTNBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)", "smiles": "S=c1[nH]c2ccccc2cc1"}, {"compound_id": 3431952, "pref_name": "SID24790978 ", "inchikey": "GPXKOGATHSKDNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O2S/c26-21-19-8-4-5-9-20(19)23-22(28-17-14-24-12-15-27-16-13-24)25(21)11-10-18-6-2-1-3-7-18/h1-9H,10-17H2", "smiles": "O=C1N(CCc2ccccc2)C(=Nc3ccccc13)SCCN4CCOCC4"}, {"compound_id": 2127291, "pref_name": "MARALIXIBAT", "inchikey": "STPKWKPURVSAJF-LJEWAXOPSA-N", "inchi": "InChI=1S/C40H56N3O4S/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3/q+1/t38-,39-/m1/s1", "smiles": "CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O"}, {"compound_id": 3430905, "pref_name": "FENVALERATE", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3", "smiles": "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3"}, {"compound_id": 3441502, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(4-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "RJANEIHSMWRULN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClFN4O3/c1-17(2,3)23-16(24)14(18)12(8-20-23)25-9-13-21-22-15(26-13)10-4-6-11(19)7-5-10/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccc(F)cc3"}, {"compound_id": 3446604, "pref_name": "N-ACETYL-N-(4-(4-CYANOPHENOXY)BENZYL)-1-METHYL-3-PENTYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "SFTRDGXRVKJWLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N4O3/c1-4-5-6-7-22-16-25(29(3)28-22)26(32)30(19(2)31)18-21-10-14-24(15-11-21)33-23-12-8-20(17-27)9-13-23/h8-16H,4-7,18H2,1-3H3", "smiles": "CCCCCc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C)n(C)n1"}, {"compound_id": 3248710, "pref_name": "TERT-PENTYLBENZENE", "inchikey": "QHTJSSMHBLGUHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3", "smiles": "CCC(C)(C)c1ccccc1"}, {"compound_id": 3247207, "pref_name": "L-VALINOL | L-(+)-VALINOL", "inchikey": "NWYYWIJOWOLJNR-RXMQYKEDSA-N", "inchi": "InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1", "smiles": "CC(C)[C@H](N)CO"}, {"compound_id": 3208540, "pref_name": "SODIUM [2,4-DIHYDRO-4-[(2-HYDROXY-5-NITROPHENYL)AZO]-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONATO(2-)][1-[(2-HYDROXY-5-NITROPHENYL)AZO]-2-NAPHTHOLATO(2-)]COBALTATE(1-)", "inchikey": "MLTHMUHALADMKC-IVYOCVIQSA-K", "inchi": "InChI=1S/C16H13N5O4.C16H11N3O4.Co/c1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;20-14-8-6-11(19(22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)21;/h2-9,15,22H,1H3;1-9,20-21H;/q;;+2/p-3/b2*18-17+;", "smiles": "[Na+].CC1=NN(C2=[O+][Co-4]3456OC7=CC=C8C=CC=CC8=C7[N+]3=NC3=CC(=CC=C3O4)[N+]([O-])=O)C3=CC=CC=C3.[O-][N+](=O)C3=CC(N=[N+]5C12)=C(O6)C=C3"}, {"compound_id": 3454550, "pref_name": "METHYL 2-(6-(2-CHLORO-6-FLUORO-4-(TRIFLUOROMETHYL)PHENOXY)-1H-BENZO[D][1,2,3]TRIAZOL-1-YL)ACETATE", "inchikey": "KIIJBOIOIRVPKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClF4N3O3/c1-26-14(25)7-24-13-6-9(2-3-12(13)22-23-24)27-15-10(17)4-8(5-11(15)18)16(19,20)21/h2-6H,7H2,1H3", "smiles": "COC(=O)Cn1nnc2ccc(Oc3c(F)cc(cc3Cl)C(F)(F)F)cc12"}, {"compound_id": 3226605, "pref_name": "ETHYL 2-AMINO-4-METHYLTHIAZOLE-5-CARBOXYLATE", "inchikey": "WZHUPCREDVWLKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3,(H2,8,9)", "smiles": "CCOC(=O)C1=C(N=C(S1)N)C"}, {"compound_id": 3224956, "pref_name": "METHYL 2-[(2,6,10-TRIMETHYL-9-UNDECENYLIDENE)AMINO]BENZOATE", "inchikey": "LLKNNLDMKUTUKR-UHFFFAOYSA-N", "inchi": "InChI=1/C22H33NO2/c1-17(2)10-8-11-18(3)12-9-13-19(4)16-23-21-15-7-6-14-20(21)22(24)25-5/h6-7,10,14-16,18-19H,8-9,11-13H2,1-5H3", "smiles": "O=C(OC)C=1C=CC=CC1N=CC(C)CCCC(C)CCC=C(C)C"}, {"compound_id": 3429109, "pref_name": "METHANESULFONIC ACID 3-{(R)-2-[(R)-2-(3-BUT-2-ENYLAMINO-PHENYL)-2-HYDROXY-ETHYLAMINO]-PROPYL}-1H-INDOL-7-YL ESTER ", "inchikey": "MAHXPPTYZZUPIK-SALYICCVSA-N", "inchi": "InChI=1S/C24H31N3O4S/c1-4-5-12-25-20-9-6-8-18(14-20)22(28)16-26-17(2)13-19-15-27-24-21(19)10-7-11-23(24)31-32(3,29)30/h4-11,14-15,17,22,25-28H,12-13,16H2,1-3H3/b5-4+/t17-,22+/m1/s1", "smiles": "C\\C=C\\CNc1cccc(c1)[C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(=O)(=O)C)cccc23"}, {"compound_id": 3442861, "pref_name": "4-((3-(4-CHLOROPHENYL)-1H-PYRAZOL-4-YL)METHYLENEAMINO)-3-(2-METHYLBENZYLOXY)-1-(MORPHOLINOMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "OILKDIZWPXBLGJ-RWPZCVJISA-N", "inchi": "InChI=1S/C25H26ClN7O2S/c1-18-4-2-3-5-20(18)16-35-24-30-32(17-31-10-12-34-13-11-31)25(36)33(24)28-15-21-14-27-29-23(21)19-6-8-22(26)9-7-19/h2-9,14-15H,10-13,16-17H2,1H3,(H,27,29)/b28-15+", "smiles": "Cc1ccccc1COC2=NN(CN3CCOCC3)C(=S)N2\\N=C\\c4c[nH]nc4c5ccc(Cl)cc5"}, {"compound_id": 3249807, "pref_name": "3-THIAZOLIDINEACETIC ACID, 5-[3-(CARBOXYMETHYL)-5-[(3-ETHYL-2(3H)-BENZOTHIAZOLYLIDENE)ETHYLIDENE]-4-OXO-2-THIAZOLIDINYLIDENE]-4-OXO-2-THIOXO-", "inchikey": "OIVXXGLSVHGVOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O6S4/c1-2-22-11-5-3-4-6-12(11)32-14(22)8-7-13-18(29)23(9-15(25)26)20(33-13)17-19(30)24(10-16(27)28)21(31)34-17/h3-8H,2,9-10H2,1H3,(H,25,26)(H,27,28)/b13-7+,14-8+,20-17+", "smiles": "CCn1/c(=CC=c/2s/c(=C3/SC(=S)N(CC(=O)O)C3=O)/n(CC(=O)O)c2=O)/sc2ccccc12"}, {"compound_id": 3258947, "pref_name": "STIGMASTANE", "inchikey": "GKBHKNPLNHLYHT-LWQAOISPSA-N", "smiles": "CC[C@@H](C(C)C)CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C"}, {"compound_id": 3444600, "pref_name": "4-(5-P-TOLYLAMINO-[1,3,4]THIADIAZOL-2-YLSULFANYL)-BENZENESULFONAMIDE", "inchikey": "CQWSHKKVXZDXCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2S3/c1-10-2-4-11(5-3-10)17-14-18-19-15(23-14)22-12-6-8-13(9-7-12)24(16,20)21/h2-9H,1H3,(H,17,18)(H2,16,20,21)", "smiles": "Cc1ccc(Nc2nnc(Sc3ccc(cc3)S(=O)(=O)N)s2)cc1"}, {"compound_id": 3460004, "pref_name": "(2Z,4Z)-9-CHLORO-10-METHYL-N-O-TOLYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "MJVIQGZDOVVSSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN4S/c1-11-5-3-4-6-16(11)22-19-24-21-10-14-9-13-7-8-15(20)12(2)17(13)23-18(14)25-19/h3-10H,1-2H3,(H,22,24)", "smiles": "Cc1ccccc1NC2=NN=Cc3cc4ccc(Cl)c(C)c4nc3S2"}, {"compound_id": 3434775, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL 4-FLUOROBENZOATE", "inchikey": "KNMDFNMQJRASFD-GHTZIAJQSA-N", "inchi": "InChI=1S/C21H19FO5/c1-21-9-2-3-14(12-26-19(23)13-4-6-16(22)7-5-13)17(21)20(24)27-18(21)15-8-10-25-11-15/h4-8,10-11,18H,2-3,9,12H2,1H3/t18-,21+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)COC(=O)c4ccc(F)cc4"}, {"compound_id": 3223282, "pref_name": "1,1'-DIETHYL[3,3'-BIANTHRA[1,9-CD]PYRAZOLE]-6,6'(1H,1'H)-DIONE", "inchikey": "ARCAURIQGNHJJN-UHFFFAOYSA-N", "inchi": "InChI=1/C32H22N4O2/c1-3-35-29-19-9-5-7-11-21(19)31(37)23-15-13-17(27(33-35)25(23)29)18-14-16-24-26-28(18)34-36(4-2)30(26)20-10-6-8-12-22(20)32(24)38/h5-16H,3-4H2,1-2H3", "smiles": "O=C1C=2C=CC=CC2C3=C4C(=NN3CC)C(=CC=C14)C5=CC=C6C(=O)C7=CC=CC=C7C8=C6C5=NN8CC"}, {"compound_id": 3460748, "pref_name": "N-[3-CHLORO-2-(4-OXO-4H-CHROMEN-2-YL)-4-OXOAZETIDIN-1-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "OYGNVYRZPXIZDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClN3O6S2/c1-34(30,31)25-21-16(12-7-3-5-9-15(12)33-21)20(28)24-26-18(17(23)22(26)29)13-10-32-14-8-4-2-6-11(14)19(13)27/h2,4,6,8,10,17-18,25H,3,5,7,9H2,1H3,(H,24,28)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)C4=COc5ccccc5C4=O"}, {"compound_id": 3458457, "pref_name": "(2S)-2-AMINO-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)BENZYL]-2-OXOETHYL}-3-PHENYLPROPANAMIDE", "inchikey": "HVAGYPIRUYTKKS-UBFHEZILSA-N", "inchi": "InChI=1S/C21H24N4O5S/c22-16(10-13-4-2-1-3-5-13)21(28)24-17(20(23)27)11-14-6-8-15(9-7-14)18-12-19(26)25-31(18,29)30/h1-9,16-18H,10-12,22H2,(H2,23,27)(H,24,28)(H,25,26)/t16-,17-,18?/m0/s1", "smiles": "N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)C3CC(=O)NS3(=O)=O)C(=O)N"}, {"compound_id": 3437123, "pref_name": "2-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(3,4-DICHLOROPHENYL)ACETAMIDE", "inchikey": "MBDOJMWWYLODIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N6O2S/c18-11-6-5-10(7-12(11)19)20-15(26)9-28-17-23-22-16(27-17)8-25-14-4-2-1-3-13(14)21-24-25/h1-7H,8-9H2,(H,20,26)", "smiles": "Clc1ccc(NC(=O)CSc2oc(Cn3nnc4ccccc34)nn2)cc1Cl"}, {"compound_id": 3433958, "pref_name": "1-PHENYL-3-METHYL-5-(4-METHYLPHENYLTHIO)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-5-YLMETHYL)ETHER", "inchikey": "MQIRVTDPBZNNCZ-JFLMPSFJSA-N", "inchi": "InChI=1S/C24H21ClN4OS/c1-17-8-11-21(12-9-17)31-24-22(15-27-30-16-19-10-13-23(25)26-14-19)18(2)28-29(24)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3/b27-15+", "smiles": "Cc1ccc(Sc2c(\\C=N\\OCc3ccc(Cl)nc3)c(C)nn2c4ccccc4)cc1"}, {"compound_id": 3200846, "pref_name": "METHANOL, ([1,1'-BIPHENYL]-2-YLOXY)-", "inchikey": "PRDSJPMVXYYZQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c14-10-15-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9,14H,10H2", "smiles": "OCOc1c(cccc1)c1ccccc1"}, {"compound_id": 3236880, "pref_name": "1-(10-(3-CHLOROPROPYL)-10H-PHENOTHIAZIN-2-YL)ETHAN-1-ONE", "inchikey": "LSYMJLKGKFWMLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClNOS/c1-12(20)13-7-8-17-15(11-13)19(10-4-9-18)14-5-2-3-6-16(14)21-17/h2-3,5-8,11H,4,9-10H2,1H3", "smiles": "CC(=O)c1cc2c(Sc3c(cccc3)N2CCCCl)cc1"}, {"compound_id": 3216842, "pref_name": "P-MENTHA-2,8-DIEN-1-OL", "inchikey": "MKPMHJQMNACGDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3", "smiles": "CC(=C)C1CCC(C)(O)C=C1"}, {"compound_id": 3441177, "pref_name": "N'1,N'4-BIS(2-CHLOROBENZYLIDENE)PIPERAZINE-1,4-BIS(CARBOTHIOHYDRAZIDE)", "inchikey": "HZVFSONPIWNKOU-RNIAWFEPSA-N", "inchi": "InChI=1S/C20H20Cl2N6S2/c21-17-7-3-1-5-15(17)13-23-25-19(29)27-9-11-28(12-10-27)20(30)26-24-14-16-6-2-4-8-18(16)22/h1-8,13-14H,9-12H2,(H,25,29)(H,26,30)/b23-13+,24-14+", "smiles": "Clc1ccccc1\\C=N\\NC(=S)N2CCN(CC2)C(=S)N\\N=C\\c3ccccc3Cl"}, {"compound_id": 3255828, "pref_name": "SALAZOSULPHADIMIDINE", "inchikey": "DFPJEJKMDZFZHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O5S/c1-11-9-12(2)21-19(20-11)24-30(28,29)15-6-3-13(4-7-15)22-23-14-5-8-17(25)16(10-14)18(26)27/h3-10,25H,1-2H3,(H,26,27)(H,20,21,24)", "smiles": "Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O)C"}, {"compound_id": 3226678, "pref_name": "OCT-7-ENE-1,2-DIOL", "inchikey": "UXGHWJFURBQKCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-2-3-4-5-6-8(10)7-9/h2,8-10H,1,3-7H2", "smiles": "OCC(O)CCCCC=C"}, {"compound_id": 3206219, "pref_name": "5-ETHYLNONAN-2-ONE", "inchikey": "BUGODZVINXTXEH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-4-6-7-11(5-2)9-8-10(3)12/h11H,4-9H2,1-3H3", "smiles": "O=C(C)CCC(CC)CCCC"}, {"compound_id": 3460043, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N-TERT-BUTYL-4A,6A-DIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "ZOIUUCNFVDJSJK-WSBQPABSSA-N", "inchi": "InChI=1S/C23H38N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h14-18H,6-13H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1", "smiles": "CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3437732, "pref_name": "3-((3-PHENYLALLYLIDENE)AMINO)PHENOL", "inchikey": "LAMWJTQGOKUQKO-FEPROMLASA-N", "inchi": "InChI=1S/C15H13NO/c17-15-10-4-9-14(12-15)16-11-5-8-13-6-2-1-3-7-13/h1-12,17H/b8-5+,16-11+", "smiles": "Oc1cccc(c1)\\N=C\\C=C\\c2ccccc2"}, {"compound_id": 3196580, "pref_name": "4-BUTYLRESORCINOL", "inchikey": "CSHZYWUPJWVTMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3", "smiles": "CCCCc1ccc(O)cc1O"}, {"compound_id": 3429275, "pref_name": "CRYPTOPLEURINE", "inchikey": "RSHYSOGXGSUUIJ-OAHLLOKOSA-N", "inchi": "InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1", "smiles": "COc1ccc2c3CN4CCCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3208637, "pref_name": "3,3'-(1,1,3,3-TETRAMETHYLDISILOXANE-1,3-DIYL)BISPROPYLAMINE", "inchikey": "GPXCORHXFPYJEH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H28N2OSi2/c1-14(2,9-5-7-11)13-15(3,4)10-6-8-12/h5-12H2,1-4H3", "smiles": "O([Si](C)(C)CCCN)[Si](C)(C)CCCN"}, {"compound_id": 3457650, "pref_name": "5-(4-(BENZYLOXY)PHENYL)-N-ETHYL-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "QZKSEEIPNKVABH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N4OS/c1-2-25-24(30)28-23(16-22(27-28)21-10-6-7-15-26-21)19-11-13-20(14-12-19)29-17-18-8-4-3-5-9-18/h3-15,23H,2,16-17H2,1H3,(H,25,30)", "smiles": "CCNC(=S)N1N=C(CC1c2ccc(OCc3ccccc3)cc2)c4ccccn4"}, {"compound_id": 3210016, "pref_name": "(2-ISOPROPOXYMETHYLETHOXY)PROPANOL", "inchikey": "MZWWFYLNUVLOJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O3/c1-9(2)12-8-4-7-11-6-3-5-10/h9-10H,3-8H2,1-2H3", "smiles": "CC(C)OCCCOCCCO"}, {"compound_id": 3208675, "pref_name": "TRIMETHYL(4-NITROPHENOXY)SILANE", "inchikey": "OJKNCYVKEUNYAX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO3Si/c1-14(2,3)13-9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3", "smiles": "O=[N+]([O-])C1=CC=C(O[Si](C)(C)C)C=C1"}, {"compound_id": 3200674, "pref_name": "3,3'-[AZOXYBIS[(2-METHOXY-P-PHENYLENE)AZO]]BIS[4,5-DIHYDROXYNAPHTHALENE-2,7-DISULPHONIC] ACID, LITHIUM SODIUM SALT", "inchikey": "LCJFIPFQPNCWEJ-OPUBKBDJSA-N", "inchi": "InChI=1S/C34H26N6O19S4/c1-58-25-11-17(3-5-21(25)35-37-31-27(62(52,53)54)9-15-7-19(60(46,47)48)13-23(41)29(15)33(31)43)39-40(45)18-4-6-22(26(12-18)59-2)36-38-32-28(63(55,56)57)10-16-8-20(61(49,50)51)14-24(42)30(16)34(32)44/h3-14,32,41-42,45H,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/b35-21?,37-31-,38-36+,39-17?", "smiles": "[Li+].[Li+].[Na+].[Na+].COc1cc(ccc1NN=C/2C(=O)c3c(O)cc(cc3C=C2[S]([O-])(=O)=O)[S]([O-])(=O)=O)N(O)N=C4C=CC(=NN=C5C(=O)c6c(O)cc(cc6C=C5[S]([O-])(=O)=O)[S]([O-])(=O)=O)C(=C4)OC;COc1cc(ccc1NN=C/2C(=O)c3c(O)cc(cc3C=C2[S](O)(=O)=O)[S](O)(=O)=O)N(O)N=C4C=CC(=NN=C5C(=O)c6c(O)cc(cc6C=C5[S](O)(=O)=O)[S](O)(=O)=O)C(=C4)OC"}, {"compound_id": 3233566, "pref_name": "N-[N-[(PHENYLMETHOXY)CARBONYL]GLYCYL]-L-LEUCINE", "inchikey": "MRRLFGAIRAUOCS-ZDUSSCGKSA-N", "inchi": "InChI=1/C16H22N2O5/c1-11(2)8-13(15(20)21)18-14(19)9-17-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)", "smiles": "O=C(OCC=1C=CC=CC1)NCC(=O)NC(C(=O)O)CC(C)C"}, {"compound_id": 3233202, "pref_name": "ETHYLMERCURIC PHOSPHATE", "inchikey": "ZHCJUZJGMJDUKJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H5.Hg.H3O4P/c1-2;;1-5(2,3)4/h1H2,2H3;;(H3,1,2,3,4)/q;+1;/p-1", "smiles": "CC[Hg]OP(O)(O)=O"}, {"compound_id": 3451440, "pref_name": "3-(3-CHLOROPHENYL)-N,N-DIETHYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "KITMUDSYXPJKCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClN3S/c1-3-17(4-2)14(19)18-9-8-13(16-18)11-6-5-7-12(15)10-11/h5-7,10H,3-4,8-9H2,1-2H3", "smiles": "CCN(CC)C(=S)N1CCC(=N1)c2cccc(Cl)c2"}, {"compound_id": 3247441, "pref_name": "3-BROMOBUTYRIC ACID", "inchikey": "HAIUIAZIUDPZIE-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7BrO2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H,6,7)", "smiles": "O=C(O)CC(Br)C"}, {"compound_id": 3430109, "pref_name": "2-(4-(4-HEXYL-2-HYDROXYPHENOXY)PHENYLAMINO)-2-OXOACETIC ACID", "inchikey": "AFXKFWYRKGBORO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO5/c1-2-3-4-5-6-14-7-12-18(17(22)13-14)26-16-10-8-15(9-11-16)21-19(23)20(24)25/h7-13,22H,2-6H2,1H3,(H,21,23)(H,24,25)", "smiles": "CCCCCCc1ccc(Oc2ccc(NC(=O)C(=O)O)cc2)c(O)c1"}, {"compound_id": 3448697, "pref_name": "(E)-1-(3-CHLOROBENZYL)-5,6-DIMETHYL-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "DDXDNASEESCUAP-FOKLQQMPSA-N", "inchi": "InChI=1S/C21H17ClN4O3/c1-13-8-18-19(9-14(13)2)25(12-15-4-3-5-16(22)10-15)21(24-18)23-11-17-6-7-20(29-17)26(27)28/h3-11H,12H2,1-2H3/b23-11+", "smiles": "Cc1cc2nc(\\N=C\\c3oc(cc3)[N+](=O)[O-])n(Cc4cccc(Cl)c4)c2cc1C"}, {"compound_id": 3244004, "pref_name": "ISOVELLERAL", "inchikey": "PJAAESPGJOSQGZ-DZGBDDFRSA-N", "inchi": "InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1", "smiles": "CC1(C)C[C@H]2C=C(C=O)[C@@]3(C[C@]3(C)[C@H]2C1)C=O"}, {"compound_id": 3261524, "pref_name": "2,12-TRIDECADIENAL", "inchikey": "QIKYGYCMRRQODW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,11-13H,1,3-10H2/b12-11+", "smiles": "C=CCCCCCCCC/C=C/C=O"}, {"compound_id": 3217253, "pref_name": "CARBON DISELENIDE", "inchikey": "JNZSJDBNBJWXMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/CSe2/c2-1-3", "smiles": "[Se]=C=[Se]"}, {"compound_id": 3440681, "pref_name": "5-(5-(4-(2-BROMO-1,1,2-TRIFLUOROETHOXY)PHENYL)-3-METHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "FCIZROQYUKLZOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15BrClF4N3OS/c1-11-10-16(12-6-8-13(9-7-12)32-22(27,28)21(23)26)33-18(11)20-29-19(30-31(20)2)17-14(24)4-3-5-15(17)25/h3-10,21H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(OC(F)(F)C(F)Br)cc4"}, {"compound_id": 3456149, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(2,4-DIMETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOLE", "inchikey": "SSYPWAZIDUQGKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26Cl4N2O3/c1-15-6-7-19(16(2)12-15)23-17(3)25(30-31(23)4)34-10-5-9-33-24-20(26)13-18(14-21(24)27)32-11-8-22(28)29/h6-8,12-14H,5,9-11H2,1-4H3", "smiles": "Cc1ccc(c(C)c1)c2c(C)c(OCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nn2C"}, {"compound_id": 3449403, "pref_name": "11,12-EPOXYNOOTKATONE", "inchikey": "JUWSZKSYEBPKOW-YIIBXEOUSA-N", "inchi": "InChI=1S/C15H22O2/c1-10-6-13(16)7-11-4-5-12(8-14(10,11)2)15(3)9-17-15/h7,10,12H,4-6,8-9H2,1-3H3/t10-,12-,14+,15?/m1/s1", "smiles": "C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C3(C)CO3"}, {"compound_id": 3433925, "pref_name": "(E)-4-METHOXY-4-OXOBUT-2-ENYL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE", "inchikey": "QRIAMQQKSZBAET-NSCUHMNNSA-N", "inchi": "InChI=1S/C19H13ClF3NO7/c1-29-17(25)3-2-8-30-18(26)13-10-12(5-6-15(13)24(27)28)31-16-7-4-11(9-14(16)20)19(21,22)23/h2-7,9-10H,8H2,1H3/b3-2+", "smiles": "COC(=O)\\C=C\\COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3206561, "pref_name": "VERACINTINE", "inchikey": "HRXDXVGLJJYLNK-OSFZIUFISA-N", "inchi": "InChI=1S/C26H41NO/c1-16-5-10-24(27-16)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-25(18,3)23(20)12-14-26(21,22)4/h6,17,19-24,28H,5,7-15H2,1-4H3/t17-,19-,20-,21+,22-,23-,24-,25-,26+/m0/s1", "smiles": "CC1=N[C@@H](CC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C"}, {"compound_id": 3236036, "pref_name": "1,3-DIPHENYLGUANIDINE", "inchikey": "OWRCNXZUPFZXOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)", "smiles": "N=C(Nc1ccccc1)Nc2ccccc2"}, {"compound_id": 3433002, "pref_name": "TYLOPHORINE P-AMINOBENZENESULFONIC ACID SALT", "inchikey": "ZTXUAFCWLQSXLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO4.C6H7NO3S/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;7-5-1-3-6(4-2-5)11(8,9)10/h9-12,14H,5-8,13H2,1-4H3;1-4H,7H2,(H,8,9,10)", "smiles": "COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.Nc6ccc(cc6)S(=O)(=O)O"}, {"compound_id": 2323754, "pref_name": "VOFOPITANT", "inchikey": "XILNRORTJVDYRH-HKUYNNGSSA-N", "inchi": "InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1", "smiles": "COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1"}, {"compound_id": 3237244, "pref_name": "1H-IMIDAZOLE-1-ETHANOL, 2-(8-HEPTADECEN-1-YL)-4,5-DIHYDRO-", "inchikey": "WGTDLPBPQKAPMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,25H,2-8,11-21H2,1H3", "smiles": "CCCCCCCCC=CCCCCCCCC1=NCCN1CCO"}, {"compound_id": 3453208, "pref_name": "5-((2'-(N-(BUTOXYCARBONYL)SULFAMOYL)BIPHENYL-4-YL)METHYL)-1-BUTYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "LQDAYIDUNOCDSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N3O6S/c1-3-5-15-29-23(22(18-27-29)25(30)31)17-19-11-13-20(14-12-19)21-9-7-8-10-24(21)36(33,34)28-26(32)35-16-6-4-2/h7-14,18H,3-6,15-17H2,1-2H3,(H,28,32)(H,30,31)", "smiles": "CCCCOC(=O)NS(=O)(=O)c1ccccc1c2ccc(Cc3c(cnn3CCCC)C(=O)O)cc2"}, {"compound_id": 3231823, "pref_name": "TRIACONTYL ACRYLATE", "inchikey": "JVYCFGPPVMLAAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H64O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35-33(34)4-2/h4H,2-3,5-32H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3209127, "pref_name": "CYCLOGUANIL", "inchikey": "QMNFFXRFOJIOKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)", "smiles": "CC1(C)NC(=N)NC(=N)N1c1ccc(cc1)Cl"}, {"compound_id": 3219787, "pref_name": "N-[(TERT-BUTOXY)CARBONYL]-L-TYROSINE", "inchikey": "CNBUSIJNWNXLQQ-NSHDSACASA-N", "inchi": "InChI=1/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(O)C=C1"}, {"compound_id": 3241882, "pref_name": "1,2,3,4,5,6,7,8-OCTAHYDRO-2,5,5-TRIMETHYLNAPHTHALENE-2-CARBALDEHYDE", "inchikey": "VDQCJWKBSOEGMC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-13(2)7-4-5-11-9-14(3,10-15)8-6-12(11)13/h10H,4-9H2,1-3H3", "smiles": "O=CC1(C)CC2=C(CC1)C(C)(C)CCC2"}, {"compound_id": 3218561, "pref_name": "ANHYDROUS ALUMINUM SILICATE", "inchikey": "RUYJNKYXOHIGPH-UHFFFAOYSA-N", "inchi": "InChI=1S/2Al.O7Si2/c;;1-8(2,3)7-9(4,5)6/q2*+3;-6", "smiles": "[Al+3].[Al+3].[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-]"}, {"compound_id": 3216013, "pref_name": "N-[(1,1-DIMETHYLETHOXY)CARBONYL]-L-LEUCINE", "inchikey": "MDXGYYOJGPFFJL-QMMMGPOBSA-N", "inchi": "InChI=1/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CC(C)C"}, {"compound_id": 3454131, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-(NITROMETHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "QRTMAVWPRSVKEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N5O7S2/c1-23-8-5-9(24-2)14-11(13-8)15-12(18)16-26(21,22)10-7(3-4-25-10)6-17(19)20/h3-5H,6H2,1-2H3,(H2,13,14,15,16,18)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2C[N+](=O)[O-])n1"}, {"compound_id": 3198087, "pref_name": "PENTACHLOROPHENYL OLEATE", "inchikey": "OWGMMEAKLCGGTM-KTKRTIGZSA-N", "inchi": "InChI=1/C24H33Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(30)31-24-22(28)20(26)19(25)21(27)23(24)29/h9-10H,2-8,11-17H2,1H3", "smiles": "O=C(OC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3209906, "pref_name": "4-HYDROXYPHENYLARSONIC ACID", "inchikey": "RSRFURJMCNJVOW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7AsO4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4,8H,(H2,9,10,11)", "smiles": "Oc1ccc(cc1)[As](=O)(O)O"}, {"compound_id": 3230589, "pref_name": "C14 ALCOHOL, 7 EO 1 T-BUO", "inchikey": "IGBTVSJMXYTMCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O9/c1-32(2,3)41-18-15-13-11-9-7-5-4-6-8-10-12-14-17-34-20-22-36-24-26-38-28-30-40-31-29-39-27-25-37-23-21-35-19-16-33/h33H,4-31H2,1-3H3", "smiles": "CC(C)(C)OCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3257444, "pref_name": "CHLORINE", "inchikey": "KZBUYRJDOAKODT-UHFFFAOYSA-N", "inchi": "InChI=1S/Cl2/c1-2", "smiles": "ClCl"}, {"compound_id": 3259574, "pref_name": "ETHYL A-METHYL-\u00df-OXOPYRAZINEPROPIONATE", "inchikey": "OZAKNQDWDCGXHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3/c1-3-15-10(14)7(2)9(13)8-6-11-4-5-12-8/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)C(=O)c1cnccn1"}, {"compound_id": 3458633, "pref_name": "(E)-3-[5-AMINO-3-(4-CHLOROPHENYL)-1H-PYRAZOL-1-YL]-6-[2-(FURAN-2-YL)ETHENYL]-1,2,4-TRIAZIN-5-(2H)-ONE", "inchikey": "PJEJGBLYEARDOH-BQYQJAHWSA-N", "inchi": "InChI=1S/C18H13ClN6O2/c19-12-5-3-11(4-6-12)15-10-16(20)25(24-15)18-21-17(26)14(22-23-18)8-7-13-2-1-9-27-13/h1-10H,20H2,(H,21,23,26)/b8-7+", "smiles": "Nc1cc(nn1C2=NC(=O)C(=NN2)\\C=C\\c3occc3)c4ccc(Cl)cc4"}, {"compound_id": 3257005, "pref_name": "CIS-OCTAHYDRONAPHTHALENE-2(1H)-ONE", "inchikey": "LGVJRKCQQHOWAU-BDAKNGLRSA-N", "inchi": "InChI=1/C10H16O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-9H,1-7H2", "smiles": "O=C1CC[C@H]2CCCC[C@H]2C1"}, {"compound_id": 3217852, "pref_name": "BENZENESULFONYL CHLORIDE, 2,4,5-TRICHLORO-", "inchikey": "WNVVRCKTQSCPAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl4O2S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H", "smiles": "Clc1cc(Cl)c(cc1Cl)S(=O)(=O)Cl"}, {"compound_id": 3233560, "pref_name": "ETHYLDIMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM ETHYL SULPHATE", "inchikey": "QUUVXPUXYIWGHA-UHFFFAOYSA-M", "inchi": "InChI=1/C10H20NO2.C2H6O4S/c1-6-11(4,5)7-8-13-10(12)9(2)3;1-2-6-7(3,4)5/h2,6-8H2,1,3-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1", "smiles": "O=C(OCC[N+](C)(C)CC)C(=C)C.O=S(=O)([O-])OCC"}, {"compound_id": 3432941, "pref_name": "ASULAM", "inchikey": "VGPYEHKOIGNJKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)", "smiles": "COC(=O)NS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3225609, "pref_name": "3,3-BIS(4-(DIMETHYLAMINO)PHENYL)PHTHALIDE", "inchikey": "QUINKWASVQHVID-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O2/c1-25(2)19-13-9-17(10-14-19)24(18-11-15-20(16-12-18)26(3)4)22-8-6-5-7-21(22)23(27)28-24/h5-16H,1-4H3", "smiles": "CN(C)c1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)N(C)C"}, {"compound_id": 3213420, "pref_name": "BENZALDEHYDE, 3-CHLORO-4-HYDROXY- (8CI)(9CI)", "inchikey": "VGSOCYWCRMXQAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H", "smiles": "Oc1c(Cl)cc(C=O)cc1"}, {"compound_id": 3452452, "pref_name": "1-(1-BUTYL-6-NITRO-1H-BENZO[D]IMIDAZOL-2-YL)-NAPHTHALEN-2-OL", "inchikey": "GFLDPINBGRKMHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O3/c1-2-3-12-23-18-13-15(24(26)27)9-10-17(18)22-21(23)20-16-7-5-4-6-14(16)8-11-19(20)25/h4-11,13,25H,2-3,12H2,1H3", "smiles": "CCCCn1c(nc2ccc(cc12)[N+](=O)[O-])c3c(O)ccc4ccccc34"}, {"compound_id": 3256654, "pref_name": "GLOBULARIN", "inchikey": "SCIGYBYAZUFDLA-LUVHZPKESA-N", "inchi": "InChI=1S/C24H28O11/c25-10-14-18(28)19(29)20(30)23(33-14)34-22-16-13(8-9-31-22)17(27)21-24(16,35-21)11-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1", "smiles": "C1=CC=C(C=C1)/C=C/C(=O)OC[C@@]23[C@@H]4[C@@H](C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H]([C@@H]2O3)O"}, {"compound_id": 3201817, "pref_name": "2,3-DIBROMO-1,1,1-TRIFLUOROPROPANE", "inchikey": "QLFNALFIHRMXPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3Br2F3/c1-2(4,5)3(6,7)8/h1H3", "smiles": "CC(Br)(Br)C(F)(F)F"}, {"compound_id": 3428860, "pref_name": "2-(4-((3-BUTYL-5-(3-CHLOROBENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "YJUBRQARMPUNBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27ClN4O3S/c1-2-3-11-25-31-32-28(37-18-20-7-6-8-21(29)16-20)33(25)17-19-12-14-22(15-13-19)30-26(34)23-9-4-5-10-24(23)27(35)36/h4-10,12-16H,2-3,11,17-18H2,1H3,(H,30,34)(H,35,36)", "smiles": "CCCCc1nnc(SCc2cccc(Cl)c2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3260294, "pref_name": "4-PROPYLANISOLE", "inchikey": "KBHWKXNXTURZCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3", "smiles": "CCCc1ccc(OC)cc1"}, {"compound_id": 3253721, "pref_name": "1,3-DIPHENYLPROPYLAMINE", "inchikey": "ABMVTYGGTMHHTN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17N/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12,16H2", "smiles": "NC(C=1C=CC=CC1)CCC=2C=CC=CC2"}, {"compound_id": 3199415, "pref_name": "DI-TERT-BUTYL 2,2,4-TRIMETHYLDIPEROXYADIPATE", "inchikey": "IKOFWYNODUERAF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H32O6/c1-12(10-13(18)20-22-15(2,3)4)11-17(8,9)14(19)21-23-16(5,6)7/h12H,10-11H2,1-9H3", "smiles": "O=C(OOC(C)(C)C)CC(C)CC(C(=O)OOC(C)(C)C)(C)C"}, {"compound_id": 3255755, "pref_name": "FUROFENAC", "inchikey": "MYQXHLQMZLTSDB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O3/c1-2-10-7-9-5-8(6-12(13)14)3-4-11(9)15-10/h3-5,10H,2,6-7H2,1H3,(H,13,14)", "smiles": "O=C(O)CC1=CC=C2OC(CC2=C1)CC"}, {"compound_id": 3204292, "pref_name": "NAFTYPRAMIDE", "inchikey": "XXFVRXJPEIBBEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2O/c1-14(2)19(18(20)22,12-13-21(3)4)17-11-7-9-15-8-5-6-10-16(15)17/h5-11,14H,12-13H2,1-4H3,(H2,20,22)", "smiles": "CC(C)C(CCN(C)C)(C(N)=O)c1cccc2ccccc12"}, {"compound_id": 3443131, "pref_name": "2-(3'-P-TOLYL-SYDNON-4'-YLIDENE)-5-METHYL-[1,3,4]-THIADIAZOL-2-YL-AMINE", "inchikey": "OAOVTKJLCKMPPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N5O2S/c1-8-3-5-10(6-4-8)18-11(12(19)20-17-18)7-14-13-16-15-9(2)21-13/h3-7H,1-2H3", "smiles": "Cc1ccc(cc1)[n+]2noc([O-])c2\\C=N\\c3nnc(C)s3"}, {"compound_id": 3230161, "pref_name": "(S)-2-TRIDECYL-2,5-DIHYDRO-4-METHYL-5-OXO-3-FUROIC ACID", "inchikey": "SLQVVNFTCYVCPB-INIZCTEOSA-N", "inchi": "InChI=1/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16H,3-14H2,1-2H3,(H,20,21)", "smiles": "O=C(O)C1=C(C(=O)OC1CCCCCCCCCCCCC)C"}, {"compound_id": 3197121, "pref_name": "BENZENESULFONAMIDE, 3-AMINO-N-BUTYL-4-METHOXY-", "inchikey": "XOIMPHNXVTYJAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O3S/c1-3-4-7-13-17(14,15)9-5-6-11(16-2)10(12)8-9/h5-6,8,13H,3-4,7,12H2,1-2H3", "smiles": "CCCCNS(=O)(=O)c1cc(N)c(OC)cc1"}, {"compound_id": 3252987, "pref_name": "POTASSIUM NITRITE", "inchikey": "BXNHTSHTPBPRFX-UHFFFAOYSA-M", "inchi": "InChI=1/K.HNO2/c;2-1-3/h;(H,2,3)/q+1;/p-1", "smiles": "[K+].[O-]N=O"}, {"compound_id": 3200176, "pref_name": "(+)-ALPHA-PINENE", "inchikey": "GRWFGVWFFZKLTI-RKDXNWHRSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1", "smiles": "CC1=CC[C@@H]2C[C@H]1C2(C)C"}, {"compound_id": 3433515, "pref_name": "N-(2,6-DIFLUOROBENZOYL)-N'-(2-CHLORO-4-HEPTAFLUOROISOPROPYLPHENYL)UREA", "inchikey": "VMHSCIHVKUZKBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H8ClF9N2O2/c18-8-6-7(15(21,16(22,23)24)17(25,26)27)4-5-11(8)28-14(31)29-13(30)12-9(19)2-1-3-10(12)20/h1-6H,(H2,28,29,30,31)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2Cl)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3428729, "pref_name": "(S)-2-(2-BENZOYLPHENYLAMINO)-3-(4-(2-(5-METHYL-2-(4-METHYLPIPERAZIN-1-YL)THIAZOL-4-YL)ETHOXY)PHENYL)PROPANOIC ACID ", "inchikey": "BCIXVEZFKFKQET-PMERELPUSA-N", "inchi": "InChI=1S/C33H36N4O4S/c1-23-28(35-33(42-23)37-19-17-36(2)18-20-37)16-21-41-26-14-12-24(13-15-26)22-30(32(39)40)34-29-11-7-6-10-27(29)31(38)25-8-4-3-5-9-25/h3-15,30,34H,16-22H2,1-2H3,(H,39,40)/t30-/m0/s1", "smiles": "CN1CCN(CC1)c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c5ccccc5)C(=O)O)cc3)c(C)s2"}, {"compound_id": 3233217, "pref_name": "TRISODIUM 2-[[6-[[4-[[6-[(3-AMINO-4-METHYLBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-3-METHYLBENZOYL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOATE", "inchikey": "PHWKYCZBTZEJHP-RYZURTRPSA-N", "inchi": "InChI=1S/C43H33N7O12S2/c1-21-7-8-24(18-32(21)44)42(54)46-28-11-13-29-26(17-28)19-35(63(57,58)59)37(39(29)51)49-47-33-14-9-23(15-22(33)2)41(53)45-27-10-12-30-25(16-27)20-36(64(60,61)62)38(40(30)52)50-48-34-6-4-3-5-31(34)43(55)56/h3-20,37-38H,44H2,1-2H3,(H,45,53)(H,46,54)(H,55,56)(H,57,58,59)(H,60,61,62)/b49-47+,50-48+", "smiles": "[Na+].[Na+].[Na+].Cc1ccc(cc1N)C(=O)Nc2ccc3C(=O)C(=N/Nc4ccc(cc4C)C(=O)Nc5ccc6C(=O)C(=N/Nc7ccccc7C([O-])=O)/C(=Cc6c5)[S]([O-])(=O)=O)/C(=Cc3c2)[S]([O-])(=O)=O"}, {"compound_id": 3261339, "pref_name": "3ALPHA, 12BETA-DIHYDROXY-5BETA-CHOLANOIC ACID", "inchikey": "KXGVEGMKQFWNSR-MFSKYVBHSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C"}, {"compound_id": 3448714, "pref_name": "1-(2-METHYLBENZYL)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "IYSAPXLMYUJKGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3/c1-11-6-2-3-7-12(11)10-18-14-9-5-4-8-13(14)17-15(18)16/h2-9H,10H2,1H3,(H2,16,17)", "smiles": "Cc1ccccc1Cn2c(N)nc3ccccc23"}, {"compound_id": 3220701, "pref_name": "?-2,4-TRIMETHYL-1,3-DIOXOLANE-2-METHANOL", "inchikey": "ZLBNMXMVFWMHAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-5-4-9-7(3,10-5)6(2)8/h5-6,8H,4H2,1-3H3", "smiles": "CC1COC(C)(O1)C(C)O"}, {"compound_id": 3447661, "pref_name": "METHYL 3-(4-HYDROXYPRENYL)-P-COUMARATE DIACETATE", "inchikey": "LSQNRVIDDGNAFZ-XQCUBCESSA-N", "inchi": "InChI=1S/C19H22O6/c1-13(12-24-14(2)20)5-8-17-11-16(7-10-19(22)23-4)6-9-18(17)25-15(3)21/h5-7,9-11H,8,12H2,1-4H3/b10-7+,13-5+", "smiles": "COC(=O)\\C=C\\c1ccc(OC(=O)C)c(C\\C=C(/C)\\COC(=O)C)c1"}, {"compound_id": 3432682, "pref_name": "3-(6-BROMO-2-(PROP-2-YNYLTHIO)BENZO[D]THIAZOL-5-YL)-5-TERT-BUTYL-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "AJKXNAJTQXKDNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14BrN3O2S2/c1-5-6-23-14-18-10-8-11(9(17)7-12(10)24-14)20-15(21)22-13(19-20)16(2,3)4/h1,7-8H,6H2,2-4H3", "smiles": "CC(C)(C)C1=NN(C(=O)O1)c2cc3nc(SCC#C)sc3cc2Br"}, {"compound_id": 3459711, "pref_name": "N'-(PYRIDIN-3-YLMETHYLENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "ZZODFMMMQBAOOE-BRJLIKDPSA-N", "inchi": "InChI=1S/C19H14F3N5O/c20-19(21,22)14-5-1-6-15(10-14)26-17-16(7-3-9-24-17)18(28)27-25-12-13-4-2-8-23-11-13/h1-12H,(H,24,26)(H,27,28)/b25-12+", "smiles": "FC(F)(F)c1cccc(Nc2ncccc2C(=O)N\\N=C\\c3cccnc3)c1"}, {"compound_id": 3207021, "pref_name": "LS 75", "inchikey": "MIRBIZDDMSFTKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O/c16-12-8-4-1-2-5-9(8)14-11-10(15-12)6-3-7-13-11/h1-7H,(H,13,14)(H,15,16)", "smiles": "O=c1[nH]c2c([nH]c3c1cccc3)nccc2"}, {"compound_id": 3198714, "pref_name": "NILUDIPINE", "inchikey": "VZWXXKDFACOXNT-UHFFFAOYSA-N", "inchi": "InChI=1/C25H34N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16,23,26H,5-6,10-15H2,1-4H3", "smiles": "O=C(OCCOCCC)C1=C(NC(=C(C(=O)OCCOCCC)C1C=2C=CC=C(C2)N(=O)=O)C)C"}, {"compound_id": 3225983, "pref_name": "(E,E)-1-(OXO-2,4-DECADIENYL)-PYRROLIDINE", "inchikey": "BFZBGTMIBOQWBA-HRCSPUOPSA-N", "inchi": "InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3/b7-6+,11-8+", "smiles": "CCCCCC=CC=CC(=O)N1CCCC1"}, {"compound_id": 3428804, "pref_name": "5-(4'-((3-TERT-BUTYL-1-PROPYL-1H-PYRAZOL-5-YL)METHYL)BIPHENYL-2-YL)-1H-TETRAZOLE ", "inchikey": "RTRDIAQDXUIRDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N6/c1-5-14-30-19(16-22(27-30)24(2,3)4)15-17-10-12-18(13-11-17)20-8-6-7-9-21(20)23-25-28-29-26-23/h6-13,16H,5,14-15H2,1-4H3,(H,25,26,28,29)", "smiles": "CCCn1nc(cc1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C(C)(C)C"}, {"compound_id": 3214412, "pref_name": "2-METHYLHEXAN-2-OL", "inchikey": "KRIMXCDMVRMCTC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O/c1-4-5-6-7(2,3)8/h8H,4-6H2,1-3H3", "smiles": "OC(C)(C)CCCC"}, {"compound_id": 3246348, "pref_name": "METHANONE, 1,8-NAPHTHALENEDIYLBIS[PHENYL-", "inchikey": "QPKUOOVISUGIRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16O2/c25-23(18-9-3-1-4-10-18)20-15-7-13-17-14-8-16-21(22(17)20)24(26)19-11-5-2-6-12-19/h1-16H", "smiles": "O=C(c1ccccc1)c1cccc2cccc(C(=O)c3ccccc3)c12"}, {"compound_id": 3193540, "pref_name": "3-(2-AMINO-2-OXOETHYL)-5-METHYLHEXANOIC ACID", "inchikey": "NPDKTSLVWGFPQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)", "smiles": "CC(C)CC(CC(N)=O)CC(O)=O"}, {"compound_id": 3261849, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(2-ETHOXYPHENYL)-", "inchikey": "NYJJPJOPGCYXIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO2/c1-2-22-18-10-6-5-9-17(18)20-19(21)16-12-11-14-7-3-4-8-15(14)13-16/h3-13H,2H2,1H3,(H,20,21)", "smiles": "CCOc1c(NC(=O)c2cc3c(cccc3)cc2)cccc1"}, {"compound_id": 3242400, "pref_name": "BENZENE, 1,2-DICHLORO-4-IODO-", "inchikey": "NADPFZNWCQIJJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2I/c7-5-2-1-4(9)3-6(5)8/h1-3H", "smiles": "Clc1c(Cl)cc(I)cc1"}, {"compound_id": 3248484, "pref_name": "METHYL 5-FORMYLVALERATE", "inchikey": "FDNFXHCDOASWAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-10-7(9)5-3-2-4-6-8/h6H,2-5H2,1H3", "smiles": "COC(=O)CCCCC=O"}, {"compound_id": 3262357, "pref_name": "ETHYL 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXYLATE", "inchikey": "PULNLYVCJSOXKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4O5/c1-3-36-27(34)24-22-15-17-30(19-9-7-18(8-10-19)29-16-5-4-6-23(29)32)26(33)25(22)31(28-24)20-11-13-21(35-2)14-12-20/h7-14H,3-6,15-17H2,1-2H3", "smiles": "CCOC(=O)c1nn(c2c1CCN(C2=O)c1ccc(cc1)N1CCCCC1=O)-c1ccc(OC)cc1"}, {"compound_id": 3434288, "pref_name": "(E/Z)-13-(2-(4-BROMO-2-CHLOROPHENOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "COXJGFFTHPGUCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31BrClNO5/c24-18-13-14-21(20(25)16-18)30-17-23(28)31-26-19-10-7-5-3-1-2-4-6-8-12-22(27)29-15-9-11-19/h13-14,16H,1-12,15,17H2", "smiles": "Clc1cc(Br)ccc1OCC(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3435364, "pref_name": "2-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BUTOXY)PHENYL DIMETHYLCARBAMATE", "inchikey": "OAEBWICMOFUQKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22F3NO4/c1-24(2)19(25)28-18-8-4-3-7-17(18)27-14-6-5-13-26-16-11-9-15(10-12-16)20(21,22)23/h3-4,7-12H,5-6,13-14H2,1-2H3", "smiles": "CN(C)C(=O)Oc1ccccc1OCCCCOc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3207688, "pref_name": "METHOXYZOLPIDEM", "inchikey": "OQTVDLUCOCICRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O3/c1-12-10-22-15(8-18(25)21(2)3)19(20-17(22)9-16(12)24)14-6-4-13(11-23)5-7-14/h4-7,9-10,23-24H,8,11H2,1-3H3", "smiles": "Cc1cn2c(CC(=O)N(C)C)c(c3ccc(cc3)CO)nc2cc1O"}, {"compound_id": 3443277, "pref_name": "1-CYCLOPROPYL-6-FLUORO-N'-(2-HYDROXYBENZYLIDENE)-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "HXDUCABWOHAHGB-OHUYPAJKSA-N", "inchi": "InChI=1S/C31H30FN5O4/c1-41-23-10-8-21(9-11-23)35-12-14-36(15-13-35)28-17-27-24(16-26(28)32)30(39)25(19-37(27)22-6-7-22)31(40)34-33-18-20-4-2-3-5-29(20)38/h2-5,8-11,16-19,22,38H,6-7,12-15H2,1H3,(H,34,40)/b33-18-", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)N\\N=C/c5ccccc5O)C(=O)c4cc3F)C6CC6"}, {"compound_id": 3441001, "pref_name": "(5Z)-3(4-BROMOBENZYL)-5-(2,5-DIMETOXYBENZYLIDENE)-5HFURAN-2-ONE", "inchikey": "ILVKHKPTKJDOMI-WOJGMQOQSA-N", "inchi": "InChI=1S/C20H17BrO4/c1-23-17-7-8-19(24-2)14(10-17)11-18-12-15(20(22)25-18)9-13-3-5-16(21)6-4-13/h3-8,10-12H,9H2,1-2H3/b18-11+", "smiles": "COc1ccc(OC)c(\\C=C/2\\OC(=O)C(=C2)Cc3ccc(Br)cc3)c1"}, {"compound_id": 3447958, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(4-METHYLBENZOYL)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "LTNNBBUOBJPDRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN3O2/c1-4-18-19(23)20(26(3)25-18)22(28)24-13-15-7-11-17(12-8-15)21(27)16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,24,28)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(=O)c3ccc(C)cc3)c1Cl"}, {"compound_id": 3435794, "pref_name": "ETHYL 4-AMINO-3-(4-CHLOROPHENYL)-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "ZSQNIFUXLRKJNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClN3O2/c1-2-18-12(17)11-9(14)10(15-16-11)7-3-5-8(13)6-4-7/h3-6H,2,14H2,1H3,(H,15,16)", "smiles": "CCOC(=O)c1[nH]nc(c1N)c2ccc(Cl)cc2"}, {"compound_id": 3196188, "pref_name": "2-METHYLOCTAN-1-OL", "inchikey": "IGVGCQGTEINVOH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-3-4-5-6-7-9(2)8-10/h9-10H,3-8H2,1-2H3", "smiles": "OCC(C)CCCCCC"}, {"compound_id": 3226935, "pref_name": "N-[5-[BIS(2-PHENOXYETHYL)AMINO]-2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "RWKXIQVZDAZUIU-UHFFFAOYSA-N", "inchi": "InChI=1/C31H29BrN6O8/c1-21(39)33-26-19-28(36(13-15-45-23-9-5-3-6-10-23)14-16-46-24-11-7-4-8-12-24)30(44-2)20-27(26)34-35-31-25(32)17-22(37(40)41)18-29(31)38(42)43/h3-12,17-20H,13-16H2,1-2H3,(H,33,39)", "smiles": "O=C(NC=1C=C(C(OC)=CC1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CCOC=3C=CC=CC3)CCOC=4C=CC=CC4)C"}, {"compound_id": 3255961, "pref_name": "DIOCTYLPHOSPHINIC ACID", "inchikey": "YTMRJBAHYSIRMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35O2P/c1-3-5-7-9-11-13-15-19(17,18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,17,18)", "smiles": "CCCCCCCCP(=O)(O)CCCCCCCC"}, {"compound_id": 3240246, "pref_name": "PYRROLIDINE-1-VALERONITRILE", "inchikey": "VZTHTEUIDBTOLX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16N2/c10-6-2-1-3-7-11-8-4-5-9-11/h1-5,7-9H2", "smiles": "N#CCCCCN1CCCC1"}, {"compound_id": 3212106, "pref_name": "RHODOJAPONIN III", "inchikey": "VUMZHZYKXUYIHM-UHFFFAOYNA-N", "inchi": "InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1", "smiles": "[H][C@@]12O[C@]1([H])C(C)(C)[C@]1(O)[C@]2([H])[C@](C)(O)[C@]2([H])CCC3([H])[C@]([H])(O)[C@]2(C[C@@]3(C)O)C[C@@]1([H])O"}, {"compound_id": 3195163, "pref_name": "MEXAZOLAM", "inchikey": "ANUCDXCTICZJRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)", "smiles": "CC1COC2(N1CC(=O)Nc3ccc(Cl)cc23)c4ccccc4Cl;CC1COC2(N1CC(O)=NC1=C2C=C(Cl)C=C1)C1=CC=CC=C1Cl"}, {"compound_id": 3193195, "pref_name": "METHYL 2-CYANO-3-METHYLHEXANOATE", "inchikey": "CGANALKHURZBBC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15NO2/c1-4-5-7(2)8(6-10)9(11)12-3/h7-8H,4-5H2,1-3H3", "smiles": "N#CC(C(=O)OC)C(C)CCC"}, {"compound_id": 3428101, "pref_name": "(S)-3-(4-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)PHENYL)-2-MORPHOLINOPROPANOIC ACID ", "inchikey": "VUGWDUAFDNEHMZ-QHCPKHFHSA-N", "inchi": "InChI=1S/C25H28N2O5/c1-18-22(26-24(32-18)20-5-3-2-4-6-20)11-14-31-21-9-7-19(8-10-21)17-23(25(28)29)27-12-15-30-16-13-27/h2-10,23H,11-17H2,1H3,(H,28,29)/t23-/m0/s1", "smiles": "Cc1oc(nc1CCOc2ccc(C[C@H](N3CCOCC3)C(=O)O)cc2)c4ccccc4"}, {"compound_id": 3218250, "pref_name": "ETHIOFENCARB", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)", "smiles": "CCSCC1=CC=CC=C1OC(=O)NC"}, {"compound_id": 3198701, "pref_name": "N-CYCLOPENTYL-N'-METHYL-6-(METHYLTHIO)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "WYGJZAZXEXPVSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N5S/c1-11-8-13-9(15-10(14-8)16-2)12-7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H2,11,12,13,14,15)", "smiles": "CNc1nc(NC2CCCC2)nc(SC)n1"}, {"compound_id": 3262187, "pref_name": "TRITETRADECYL 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE", "inchikey": "JZSVJKNORISSFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H92O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-53-45(49)43-48(52,47(51)55-42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-46(50)54-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h52H,4-44H2,1-3H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCC"}, {"compound_id": 3206141, "pref_name": "VALIPHENAL METABOLITE (IR-5839)", "inchikey": "QRSGZUTWBYAKHI-WMCAAGNKSA-N", "inchi": "InChI=1S/C18H25ClN2O5/c1-10(2)16(21-18(25)26-11(3)4)17(24)20-14(9-15(22)23)12-5-7-13(19)8-6-12/h5-8,10-11,14,16H,9H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)/t14?,16-/m0/s1", "smiles": "Clc1ccc(cc1)C(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)CC(=O)O"}, {"compound_id": 3253071, "pref_name": "BENZOIC ACID, 2-AMINO-5-(AMINOSULFONYL)-", "inchikey": "JRGAUAWPCLQHTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)(H2,9,12,13)", "smiles": "Nc1c(cc(cc1)S(=O)(=O)N)C(=O)O"}, {"compound_id": 3434253, "pref_name": "4-CHLORO-N-(2-CHLORO-1-(4-PHENOXYPHENYL)ETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "VKRZGTXOLBXZCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21Cl2N3O2/c1-3-17-19(23)20(26(2)25-17)21(27)24-18(13-22)14-9-11-16(12-10-14)28-15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3,(H,24,27)", "smiles": "CCc1nn(C)c(C(=O)NC(CCl)c2ccc(Oc3ccccc3)cc2)c1Cl"}, {"compound_id": 3244044, "pref_name": "3,5-DIBROMO-2-PYRIDYLAMINE", "inchikey": "WJMJWMSWJSACSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4Br2N2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)", "smiles": "Nc1ncc(Br)cc1Br"}, {"compound_id": 3447761, "pref_name": "2,2,2-TRIFLUORO-N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)ACETAMIDE", "inchikey": "CIJYDCGGLRNCFP-JAIQZWGSSA-N", "inchi": "InChI=1S/C13H8F6N2OS/c1-7-6-21(11(23-7)20-10(22)13(17,18)19)9-4-2-3-8(5-9)12(14,15)16/h2-6H,1H3/b20-11-", "smiles": "CC1=CN(\\C(=N\\C(=O)C(F)(F)F)\\S1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3246637, "pref_name": "[4R*,5S*(R*),10S*[S*(S*)]]-(+)-10-[(3,6-DIHYDRO-6-OXO-2H-PYRAN-2-YL)HYDROXYMETHYL]-5,9,10,11-TETRAHYDRO-4-HYDROXY-5-(1-HYDROXYHEPTYL)-1H-CYCLONONA[1,2-C:5,6-C']DIFURAN-1,3,6,8(4H)-TETRONE", "inchikey": "ZJTBTDVZNGBSNG-UHFFFAOYSA-N", "inchi": "InChI=1/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3", "smiles": "O=C1OC(CC=C1)C(O)C2CC=3C(=O)OC(=O)C3C(O)C(C=4C(=O)OC(=O)C4C2)C(O)CCCCCC"}, {"compound_id": 3222898, "pref_name": "4,4'-(3-METHYLBUTANE-1,1-DIYL)DIPHENOL", "inchikey": "SRFHDEQOIMRMHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O2/c1-12(2)11-17(13-3-7-15(18)8-4-13)14-5-9-16(19)10-6-14/h3-10,12,17-19H,11H2,1-2H3", "smiles": "CC(C)CC(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3437330, "pref_name": "2-(2-METHOXYPHENYL)-3-METHYL-4H-CHROMEN-4-ONE", "inchikey": "HENXKEGAKZVXJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O3/c1-11-16(18)12-7-3-6-10-15(12)20-17(11)13-8-4-5-9-14(13)19-2/h3-10H,1-2H3", "smiles": "COc1ccccc1C2=C(C)C(=O)c3ccccc3O2"}, {"compound_id": 2123796, "pref_name": "EFINACONAZOLE", "inchikey": "NFEZZTICAUWDHU-RDTXWAMCSA-N", "inchi": "InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1", "smiles": "C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1"}, {"compound_id": 3245061, "pref_name": "CB 10 277", "inchikey": "GUAZPUYTLMUTMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3O2/c1-12(2)11-10-8-5-3-7(4-6-8)9(13)14/h3-6H,1-2H3,(H,13,14)", "smiles": "[Na].CN(C)N=Nc1ccc(cc1)C(O)=O"}, {"compound_id": 3212753, "pref_name": "2,4,6-TRIBROMO-3,5-DIMETHYLPHENOL", "inchikey": "OXUOISZCFYHEAT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7Br3O/c1-3-5(9)4(2)7(11)8(12)6(3)10/h12H,1-2H3", "smiles": "BrC=1C(O)=C(Br)C(=C(Br)C1C)C"}, {"compound_id": 3212273, "pref_name": "MERTIATIDE", "inchikey": "RXACEEPNTRHYBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3O5S/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16)", "smiles": "OC(=O)CNC(=O)CNC(=O)CNC(=O)CS"}, {"compound_id": 3193884, "pref_name": "2,3-DIHYDRO-5-METHYLFURAN", "inchikey": "BGCWDXXJMUHZHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-5-3-2-4-6-5/h3H,2,4H2,1H3", "smiles": "CC1=CCCO1"}, {"compound_id": 3228341, "pref_name": "5-ACETYLSALICYLIC ACID", "inchikey": "NZRDKNBIPVLNHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13)", "smiles": "CC(=O)c1cc(C(=O)[O-])c(O)cc1"}, {"compound_id": 3194112, "pref_name": "DODECYL 4-CHLORO-3,5-DIAMINOBENZOATE", "inchikey": "XJRJTEVLZCXJBA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H31ClN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(21)18(20)17(22)14-15/h13-14H,2-12,21-22H2,1H3", "smiles": "O=C(OCCCCCCCCCCCC)C1=CC(N)=C(Cl)C(N)=C1"}, {"compound_id": 3458352, "pref_name": "4-(3-(4-((PYRIDIN-3-YL)METHYL)PIPERZINE-1-YL)PROPOXY)-7-METHOXY-3-PHENYL-2H-CHROMEN-2-ONE", "inchikey": "RSGAPKRJXCNGEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N3O4/c1-34-24-10-11-25-26(19-24)36-29(33)27(23-8-3-2-4-9-23)28(25)35-18-6-13-31-14-16-32(17-15-31)21-22-7-5-12-30-20-22/h2-5,7-12,19-20H,6,13-18,21H2,1H3", "smiles": "COc1ccc2C(=C(C(=O)Oc2c1)c3ccccc3)OCCCN4CCN(Cc5cccnc5)CC4"}, {"compound_id": 2319614, "pref_name": "FUSIDATE SODIUM", "inchikey": "HJHVQCXHVMGZNC-JCJNLNMISA-M", "inchi": "InChI=1S/C31H48O6.Na/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);/q;+1/p-1/b26-20-;/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-;/m0./s1", "smiles": "CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\\CCC=C(C)C)C(=O)[O-].[Na+]"}, {"compound_id": 3245193, "pref_name": "2-METHYLALLYL PROPIONATE", "inchikey": "XCOWGEAIBVSRDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h2,4-5H2,1,3H3", "smiles": "CCC(=O)OCC(=C)C"}, {"compound_id": 2127770, "pref_name": "PF-04217903", "inchikey": "PDMUGYOXRHVNMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2", "smiles": "OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1"}, {"compound_id": 3434025, "pref_name": "(5-(2-BROMOPHENYL)FURAN-2-YL)METHYL 2-CHLOROBENZOYLCARBAMATE", "inchikey": "HFPNBIIMQAOJJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13BrClNO4/c20-15-7-3-1-5-13(15)17-10-9-12(26-17)11-25-19(24)22-18(23)14-6-2-4-8-16(14)21/h1-10H,11H2,(H,22,23,24)", "smiles": "Clc1ccccc1C(=O)NC(=O)OCc2oc(cc2)c3ccccc3Br"}, {"compound_id": 3456940, "pref_name": "5-(METHOXY(2-PHENOXYPHENYL)METHYL)-3-METHYLISOXAZOLE", "inchikey": "LHELFDAOHYKINZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO3/c1-13-12-17(22-19-13)18(20-2)15-10-6-7-11-16(15)21-14-8-4-3-5-9-14/h3-12,18H,1-2H3", "smiles": "COC(c1onc(C)c1)c2ccccc2Oc3ccccc3"}, {"compound_id": 3194843, "pref_name": "METHYL 2-(P-NITROPHENOXY)TETRADECANOATE", "inchikey": "VLJMGYSIDPDNLB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H33NO5/c1-3-4-5-6-7-8-9-10-11-12-13-20(21(23)26-2)27-19-16-14-18(15-17-19)22(24)25/h14-17,20H,3-13H2,1-2H3", "smiles": "O=C(OC)C(OC1=CC=C(C=C1)[N+](=O)[O-])CCCCCCCCCCCC"}, {"compound_id": 3439403, "pref_name": "3-(4-BROMOPHENYL)-5,7,9-TRIMETHYL-5H-[1,2,4]TRIAZOLO[3,4-E]PURINE-6,8(7H,9H)-DIONE", "inchikey": "ZVDVPOVINLORFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13BrN6O2/c1-19-10-12(20(2)15(24)21(3)13(10)23)22-11(17-18-14(19)22)8-4-6-9(16)7-5-8/h4-7H,1-3H3", "smiles": "CN1C(=O)N(C)c2c(C1=O)n(C)c3nnc(c4ccc(Br)cc4)n23"}, {"compound_id": 3257922, "pref_name": "2,2',3,4,4',5'-HEXABROMOBIPHENYL", "inchikey": "BSOYYFPGSFVZRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H", "smiles": "BrC1=CC=C(C(Br)=C1Br)C1=CC(Br)=C(Br)C=C1Br"}, {"compound_id": 3444521, "pref_name": "2-(2-(4-(2-FLUOROPHENYL)PIPERAZIN-1-YL)-2-OXOETHYL)-6-(5-METHYL-3-PHENYL-1H-PYRAZOL-1-YL)PYRIDAZIN-3(2H)-ONE", "inchikey": "DWYYWZOCEJPHCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25FN6O2/c1-19-17-22(20-7-3-2-4-8-20)28-33(19)24-11-12-25(34)32(29-24)18-26(35)31-15-13-30(14-16-31)23-10-6-5-9-21(23)27/h2-12,17H,13-16,18H2,1H3", "smiles": "Cc1cc(nn1C2=NN(CC(=O)N3CCN(CC3)c4ccccc4F)C(=O)C=C2)c5ccccc5"}, {"compound_id": 3430947, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-(1,2,3,4-TETRAHYDRONAPHTHALEN-2-YLAMINO)CYCLOPENTANECARBOXAMIDE", "inchikey": "QOFTUMGVBJWMAB-NUJYYHISSA-N", "inchi": "InChI=1S/C28H32F6N2O/c1-17(2)26(10-9-24(15-26)36-23-8-7-19-5-3-4-6-20(19)13-23)25(37)35-16-18-11-21(27(29,30)31)14-22(12-18)28(32,33)34/h3-6,11-12,14,17,23-24,36H,7-10,13,15-16H2,1-2H3,(H,35,37)/t23?,24-,26+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCc3ccccc3C2)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3207973, "pref_name": "1-PROPANAMINE, 3-(DODECYLTHIO)-", "inchikey": "AJJBNKUPXKYSKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33NS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h2-16H2,1H3", "smiles": "CCCCCCCCCCCCSCCCN"}, {"compound_id": 3212541, "pref_name": "1,3-DIHYDRO-2H-PURINE-2-THIONE", "inchikey": "HDBQZGJWHMCXIL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H4N4S/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)", "smiles": "S=C1NC=C2N=CN=C2N1"}, {"compound_id": 3436909, "pref_name": "3-(2-PHENYL-2-(2-PHENYLHYDRAZONO)ETHYL)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "UAZBHTRXNLJPSI-HKWRFOASSA-N", "inchi": "InChI=1S/C17H16N4O2/c22-16-11-18-17(23)21(16)12-15(13-7-3-1-4-8-13)20-19-14-9-5-2-6-10-14/h1-10,19H,11-12H2,(H,18,23)/b20-15-", "smiles": "O=C1CNC(=O)N1C\\C(=N\\Nc2ccccc2)\\c3ccccc3"}, {"compound_id": 3447224, "pref_name": "(+/-)-1-ETHYLAMINO-2-NITRO-1-{((TETRAHYDRO-3-FURYL)METHYL)AMINO}ETHYLENE", "inchikey": "XRRCCGWTVBDWJZ-RMKNXTFCSA-N", "inchi": "InChI=1S/C9H17N3O3/c1-2-10-9(6-12(13)14)11-5-8-3-4-15-7-8/h6,8,10-11H,2-5,7H2,1H3/b9-6+", "smiles": "CCN\\C(=C/[N+](=O)[O-])\\NCC1CCOC1"}, {"compound_id": 3201655, "pref_name": "[1AR-(1AA,7A,7A\u00df,7BA)]-1A,2,3,5,6,7,7A,7B-OCTAHYDRO-1,1,4,7-TETRAMETHYL-1H-CYCLOPROP[E]AZULENE", "inchikey": "WGTRJVCFDUCKCM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3", "smiles": "C1(=C2CCC(C)C2C3C(CC1)C3(C)C)C"}, {"compound_id": 3456080, "pref_name": "(E)-2-(2-(4-IODOPHENOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "OEADRHMMALBVDW-XDJHFCHBSA-N", "inchi": "InChI=1S/C16H15IN2O3/c1-18-16(20)15(19-21-2)13-5-3-4-6-14(13)22-12-9-7-11(17)8-10-12/h3-10H,1-2H3,(H,18,20)/b19-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccc(I)cc2"}, {"compound_id": 3223726, "pref_name": "COPPER LACTATE", "inchikey": "SNMSNCQXWYNVQP-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H5O3.C3H6O3.Cu/c4-1-3(6)2-5;1-2(4)3(5)6;/h1,3,6H,2H2;2,4H,1H3,(H,5,6);/q-1;;+2/p-1", "smiles": "CC(O)C(=O)O[Cu]OCC(O)C=O"}, {"compound_id": 3445041, "pref_name": "5-(((4-BROMOBENZYL)(4-BROMOPHENYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "MYJRKQMNHSFESK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Br2NO2/c1-26-21-11-4-16(12-20(21)25)14-24(19-9-7-18(23)8-10-19)13-15-2-5-17(22)6-3-15/h2-12,25H,13-14H2,1H3", "smiles": "COc1ccc(CN(Cc2ccc(Br)cc2)c3ccc(Br)cc3)cc1O"}, {"compound_id": 3433270, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-((6-(2,2,2-TRIFLUOROETHOXY)PYRIDIN-3-YL)METHYLAMINO)ACRYLATE", "inchikey": "XRGZZDJYMSHLKV-FYWRMAATSA-N", "inchi": "InChI=1S/C17H20F3N3O4S/c1-3-25-6-7-26-16(24)13(8-21)15(28-2)23-10-12-4-5-14(22-9-12)27-11-17(18,19)20/h4-5,9,23H,3,6-7,10-11H2,1-2H3/b15-13+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(OCC(F)(F)F)nc1)\\SC)\\C#N"}, {"compound_id": 3199140, "pref_name": "1,2-ETHANEDIAMINE, N-[2-(1-IMIDAZOLIDINYL)ETHYL]-", "inchikey": "BEIDPQDXXXUJEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N4/c8-1-2-9-3-5-11-6-4-10-7-11/h9-10H,1-8H2", "smiles": "NCCNCCN1CCNC1"}, {"compound_id": 3243022, "pref_name": "Z-8-TETRADECENAL", "inchikey": "XAFLGQFKKHZYMU-SREVYHEPSA-N", "inchi": "InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-7,14H,2-5,8-13H2,1H3/b7-6-", "smiles": "CCCCC/C=CCCCCCCC=O"}, {"compound_id": 3449596, "pref_name": "4-(TERT-BUTYLCARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "ZJILRUYFMKDTIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3O4S/c1-10(2,3)11-8(14)7-6-13(4)12-9(7)17-18(5,15)16/h6H,1-5H3,(H,11,14)", "smiles": "Cn1cc(C(=O)NC(C)(C)C)c(OS(=O)(=O)C)n1"}, {"compound_id": 3242021, "pref_name": "MONOMETHYL DIHYDROGEN PHOSPHATE", "inchikey": "CAAULPUQFIIOTL-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)", "smiles": "COP(=O)(O)O"}, {"compound_id": 3212477, "pref_name": "TRISODIUM 5-[[4-CHLORO-6-(METHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(1-SULPHONATO-2-NAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "WPUIWMHDFJHKBE-UHFFFAOYSA-K", "inchi": "InChI=1/C30H22ClN7O10S3.3Na/c1-38(18-8-3-2-4-9-18)30-34-28(31)33-29(35-30)32-22-15-19(49(40,41)42)13-17-14-23(50(43,44)45)25(26(39)24(17)22)37-36-21-12-11-16-7-5-6-10-20(16)27(21)51(46,47)48;;;/h2-15,39H,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,32,33,34,35);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=4C=CC=CC4C3S(=O)(=O)[O-])C(O)=C2C(=C1)NC5=NC(Cl)=NC(=N5)N(C=6C=CC=CC6)C)S(=O)(=O)[O-]"}, {"compound_id": 3216691, "pref_name": "SATRATOXIN F", "inchikey": "SJCPVUVBUQDGKN-VXWIUBPCSA-N", "inchi": "InChI=1S/C29H34O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,18-20,22,24,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5-", "smiles": "CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=CC=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C"}, {"compound_id": 3442524, "pref_name": "(R)-N-((2S,3R,E)-1,3-DIHYDROXYHEPTADEC-5-EN-2-YL)-2-HYDROXYICOSANAMIDE", "inchikey": "JHNJAIDCYOHEIK-DPBOJADASA-N", "inchi": "InChI=1S/C37H73NO4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(41)37(42)38-34(33-39)35(40)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h27,29,34-36,39-41H,3-26,28,30-33H2,1-2H3,(H,38,42)/b29-27+/t34-,35+,36+/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)C\\C=C\\CCCCCCCCCCC"}, {"compound_id": 3202293, "pref_name": "2-BIPHENYLAMINE", "inchikey": "TWBPWBPGNQWFSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2", "smiles": "NC1=C(C=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3428631, "pref_name": "2-CYANO-3-CYCLOPROPYL-3-HYDROXY-N-(4-(TRIFLUOROMETHYL)PHENYL)ACRYLAMIDE ", "inchikey": "IKNOIAXAHSRIGK-QXMHVHEDSA-N", "inchi": "InChI=1S/C14H11F3N2O2/c15-14(16,17)9-3-5-10(6-4-9)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,20H,1-2H2,(H,19,21)/b12-11-", "smiles": "O\\C(=C(\\C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F)\\C2CC2"}, {"compound_id": 3198520, "pref_name": "2,6-DICHLORO-4-MESYLANILINE", "inchikey": "JMVVMLXAGZVYMB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7Cl2NO2S/c1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3", "smiles": "O=S(=O)(C1=CC(Cl)=C(N)C(Cl)=C1)C"}, {"compound_id": 3457938, "pref_name": "SMILAGENIN3-O-[BETA-D-GLUCOPYRANOSYL-(1->2)-O-BETA-D-GALACTOPYRANOSIDE]", "inchikey": "MMTWXUQMLQGAPC-KZPUBUMNSA-N", "inchi": "InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O"}, {"compound_id": 3225747, "pref_name": "10-HYDROXYDECANOIC ACID", "inchikey": "YJCJVMMDTBEITC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)", "smiles": "C(CCCCC(=O)O)CCCCO"}, {"compound_id": 3247707, "pref_name": "THIAZOLE, TRIMETHYL-", "inchikey": "BAMPVSWRQZNDQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3", "smiles": "Cc1nc(C)c(C)s1"}, {"compound_id": 3245126, "pref_name": "OCTYL O-NITROPHENYL ETHER", "inchikey": "CXVOIIMJZFREMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3", "smiles": "CCCCCCCCOc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3460817, "pref_name": "(E)-3-(4-CHLOROPHENYL)-1-(FURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "JEWKNWKYSQMIEM-VMPITWQZSA-N", "inchi": "InChI=1S/C13H9ClO2/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H/b8-5+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2occc2)cc1"}, {"compound_id": 3429644, "pref_name": "5-FLUORO-1H-INDOLE-2,3-DIONE-3-[N-(4-FLUOROPHENYL)-THIOSEMICARBAZONE ", "inchikey": "GSMVVGKPNQDCDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F2N4OS/c16-8-1-4-10(5-2-8)18-15(23)21-20-13-11-7-9(17)3-6-12(11)19-14(13)22/h1-7H,(H2,18,21,23)(H,19,20,22)", "smiles": "Fc1ccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccc(F)cc23)cc1"}, {"compound_id": 3198943, "pref_name": "DIFTALONE", "inchikey": "CXSJGNHRBWJXEA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12N2O2/c19-15-13-7-3-1-5-11(13)9-17-16(20)14-8-4-2-6-12(14)10-18(15)17/h1-8H,9-10H2", "smiles": "O=C1C=2C=CC=CC2CN3C(=O)C=4C=CC=CC4CN13"}, {"compound_id": 3260228, "pref_name": "3H-PYRAZOL-3-ONE, 2,4-DIHYDRO-2,5-DIPHENYL-", "inchikey": "MZKALFCNIJHTJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O/c18-15-11-14(12-7-3-1-4-8-12)16-17(15)13-9-5-2-6-10-13/h1-10H,11H2", "smiles": "O=C1CC(=NN1c1ccccc1)c1ccccc1"}, {"compound_id": 3122935, "pref_name": "MIZACORAT", "inchikey": "ZQFNDBISEYQVRR-LOSJGSFVSA-N", "inchi": "InChI=1S/C27H28F2N4O3/c1-17(2)24(31-26(35)27(3,28)29)25(18-8-6-5-7-9-18)36-21-11-12-22-19(14-21)15-30-33(22)20-10-13-23(34)32(4)16-20/h5-17,24-25H,1-4H3,(H,31,35)/t24-,25+/m0/s1", "smiles": "CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1"}, {"compound_id": 3458727, "pref_name": "1,4-BIS(2,3-DICHLOROPHENYL)PIPERAZINE-2,5-DIONE", "inchikey": "VSHOBTUWQNUNTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl4N2O2/c17-9-3-1-5-11(15(9)19)21-7-14(24)22(8-13(21)23)12-6-2-4-10(18)16(12)20/h1-6H,7-8H2", "smiles": "Clc1cccc(N2CC(=O)N(CC2=O)c3cccc(Cl)c3Cl)c1Cl"}, {"compound_id": 3218923, "pref_name": "1,3,5-TRIAZINE-2,4,6-TRIS(2-HYDROXYETHYL)TRIS(METHACRYLATE)", "inchikey": "AGEXUCKZTAUZJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O6/c1-13(2)19(25)28-10-7-16-22-17(8-11-29-20(26)14(3)4)24-18(23-16)9-12-30-21(27)15(5)6/h1,3,5,7-12H2,2,4,6H3", "smiles": "CC(=C)C(=O)OCCc1nc(CCOC(=O)C(=C)C)nc(CCOC(=O)C(=C)C)n1"}, {"compound_id": 3250611, "pref_name": "METHANONE, DICYCLOHEXYL-", "inchikey": "TWXWPPKDQOWNSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2", "smiles": "O=C(C1CCCCC1)C1CCCCC1"}, {"compound_id": 3220265, "pref_name": "SPIRO[1H-ISOINDOLE-1,9'-[9H]XANTHEN]-3(2H)-ONE, 3',6'-BIS(DIETHYLAMINO)-2-PHENYL-", "inchikey": "IMYNRKANUSOMGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H35N3O2/c1-5-35(6-2)25-18-20-29-31(22-25)39-32-23-26(36(7-3)8-4)19-21-30(32)34(29)28-17-13-12-16-27(28)33(38)37(34)24-14-10-9-11-15-24/h9-23H,5-8H2,1-4H3", "smiles": "CCN(CC)c1cc2c(cc1)C1(N(C(=O)c3c1cccc3)c1ccccc1)c1ccc(cc1O2)N(CC)CC"}, {"compound_id": 3202995, "pref_name": "2,3-DIMETHYL-1,4-DIOXASPIRO[4.11]HEXADECANE", "inchikey": "WNWSBQSNVBSDST-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O2/c1-14-15(2)18-16(17-14)12-10-8-6-4-3-5-7-9-11-13-16/h14-15H,3-13H2,1-2H3", "smiles": "O1C(C)C(OC12CCCCCCCCCCC2)C"}, {"compound_id": 3243131, "pref_name": "2,2-DIMETHYL-1-PHENYLPENTAN-3-OL", "inchikey": "VQTSUDONSIEYQP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-4-12(14)13(2,3)10-11-8-6-5-7-9-11/h5-9,12,14H,4,10H2,1-3H3", "smiles": "OC(CC)C(C)(C)CC=1C=CC=CC1"}, {"compound_id": 3236824, "pref_name": "4-PENTANOIC ACID, 2-PROPYL-, (S)-", "inchikey": "UMYDNZXEHYSVFY-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)/t7-/m1/s1", "smiles": "CCC[C@@H](CC=C)C(O)=O"}, {"compound_id": 3201402, "pref_name": "[(O-METHOXYPHENOXY)METHYL]OXIRANE", "inchikey": "RJNVSQLNEALZLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-11-9-4-2-3-5-10(9)13-7-8-6-12-8/h2-5,8H,6-7H2,1H3", "smiles": "COc1ccccc1OCC1CO1"}, {"compound_id": 3197853, "pref_name": "M7", "inchikey": "SGLAKMDXJPVHBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6O2/c1-2-3-8-22-26-25(14-13-19(32)15-25)24(33)31(22)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)23-27-29-30-28-23/h4-7,9-12,19,32H,2-3,8,13-16H2,1H3,(H,27,28,29,30)", "smiles": "CCCCC1=NC2(CCC(C2)O)C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1"}, {"compound_id": 3201980, "pref_name": "2-(((2-HYDROXYPHENYL)METHYL)AMINO)ACETAMIDE", "inchikey": "PQXNDCCYQCMSTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c10-9(13)6-11-5-7-3-1-2-4-8(7)12/h1-4,11-12H,5-6H2,(H2,10,13)", "smiles": "NC(=O)CNCc1ccccc1O"}, {"compound_id": 3253425, "pref_name": "5-TERT-BUTYL N-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]-2-AMINOGLUTARATE", "inchikey": "GOPWHXPXSPIIQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO6/c1-24(2,3)31-22(28)20(12-13-21(26)27)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,27)", "smiles": "CC(C)(C)OC(=O)C(CCC(O)=O)NC(=O)OCC1c2ccccc2c3ccccc13"}, {"compound_id": 3198962, "pref_name": "ETHYL 2-OXOVALERATE", "inchikey": "YERWBBMSDMSDKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-3-5-6(8)7(9)10-4-2/h3-5H2,1-2H3", "smiles": "CCCC(=O)C(=O)OCC"}, {"compound_id": 3211005, "pref_name": "BETA-D-FRUCTOFURANOSYL-ALPHA-D-GLUCOPYRANOSIDE, MONODODECANOATE", "inchikey": "GCSPRLPXTPMSTL-IBDNADADSA-N", "inchi": "InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(28)36-24(22(33)20(31)18(29)15(12-25)35-24)23(14-27)21(32)19(30)16(13-26)34-23/h15-16,18-22,25-27,29-33H,2-14H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23+,24+/m1/s1", "smiles": "CCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O"}, {"compound_id": 3436330, "pref_name": "4-[1-BENZYL-2-(METHYLTHIO)-1H-IMIDAZOL-5-YL]-N-(2-CHLOROPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "HZZSTFBQXRKGNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN5O2S/c1-14-19(21(30)27-17-11-7-6-10-16(17)24)20(28-22(31)26-14)18-12-25-23(32-2)29(18)13-15-8-4-3-5-9-15/h3-12,20H,13H2,1-2H3,(H,27,30)(H2,26,28,31)", "smiles": "CSc1ncc(C2NC(=O)NC(=C2C(=O)Nc3ccccc3Cl)C)n1Cc4ccccc4"}, {"compound_id": 3258817, "pref_name": "NIMAZONE", "inchikey": "IDCAZKFFVIMCCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClN4O/c12-8-1-3-9(4-2-8)16-10(14)7-15(6-5-13)11(16)17/h1-4,14H,6-7H2", "smiles": "Clc1ccc(cc1)N2C(=N)CN(CC#N)C2=O"}, {"compound_id": 3225981, "pref_name": "EFONIDIPINE", "inchikey": "NSVFSAJIGAJDMR-WJOKGBTCSA-N", "inchi": "InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3/t31-/m1/s1", "smiles": "CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1"}, {"compound_id": 3428752, "pref_name": "ETHYL 1-(3-(5-ACETYL-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXAMIDO)PROPYL)-4-PHENYLPIPERIDINE-4-CARBOXYLATE ", "inchikey": "JUEGCEMTUPDDGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H40N4O6/c1-5-43-32(40)33(26-10-7-6-8-11-26)16-20-36(21-17-33)19-9-18-34-31(39)29-23(3)35-22(2)28(24(4)38)30(29)25-12-14-27(15-13-25)37(41)42/h6-8,10-15,30,35H,5,9,16-21H2,1-4H3,(H,34,39)", "smiles": "CCOC(=O)C1(CCN(CCCNC(=O)C2=C(C)NC(=C(C2c3ccc(cc3)[N+](=O)[O-])C(=O)C)C)CC1)c4ccccc4"}, {"compound_id": 2125420, "pref_name": "TERBINAFINE HYDROCHLORIDE", "inchikey": "BWMISRWJRUSYEX-SZKNIZGXSA-N", "inchi": "InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;", "smiles": "CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cl"}, {"compound_id": 3216202, "pref_name": "3,5-BIS(4-HYDROXYPHENYL)HEPTANE", "inchikey": "RMHBBOJSJLXDKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O2/c1-3-14(16-5-9-18(20)10-6-16)13-15(4-2)17-7-11-19(21)12-8-17/h5-12,14-15,20-21H,3-4,13H2,1-2H3", "smiles": "CCC(CC(CC)c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3247283, "pref_name": "1,1-DIETHOXYDODECANE", "inchikey": "CHURJRSXCYIYQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O2/c1-4-7-8-9-10-11-12-13-14-15-16(17-5-2)18-6-3/h16H,4-15H2,1-3H3", "smiles": "CCCCCCCCCCCC(OCC)OCC"}, {"compound_id": 3454861, "pref_name": "4-TERT-BUTYL-N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "WCYWZWUBZWSRRU-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H20ClN3S/c1-19(2,3)14-7-11-16(12-8-14)21-18-22-17(23(4)24-18)13-5-9-15(20)10-6-13/h5-12H,1-4H3/b21-18+", "smiles": "CN1S\\C(=N\\c2ccc(cc2)C(C)(C)C)\\N=C1c3ccc(Cl)cc3"}, {"compound_id": 3259136, "pref_name": "NAFOXIDINE", "inchikey": "JEYWNNAZDLFBFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3", "smiles": "COc1ccc2C(=C(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1"}, {"compound_id": 3198061, "pref_name": "3,3,3-TRIFLUORO-1,2-EPOXYPROPANE", "inchikey": "AQZRARFZZMGLHL-REOHCLBHSA-N", "inchi": "InChI=1S/C3H3F3O/c4-3(5,6)2-1-7-2/h2H,1H2/t2-/m0/s1", "smiles": "FC(F)(F)[C@@H]1CO1"}, {"compound_id": 3427722, "pref_name": "5-BUTYL-2-CYCLOHEXYLMETHYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "BNJBKSRGCZLHDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H33N7O/c1-2-3-13-25-30-34(19-20-9-5-4-6-10-20)27(35)33(25)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26-28-31-32-29-26/h7-8,11-12,14-17,20H,2-6,9-10,13,18-19H2,1H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(CC2CCCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3451558, "pref_name": "4-(5-CYANO-4-(3,4-DIMETHOXYPHENYL)-6-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)PYRIMIDIN-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "NHWGMJJCYCMKGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N7O4S/c1-14-11-15(2)31(30-14)23-19(13-25)22(16-5-10-20(34-3)21(12-16)35-4)28-24(29-23)27-17-6-8-18(9-7-17)36(26,32)33/h5-12H,1-4H3,(H2,26,32,33)(H,27,28,29)", "smiles": "COc1ccc(cc1OC)c2nc(Nc3ccc(cc3)S(=O)(=O)N)nc(c2C#N)n4nc(C)cc4C"}, {"compound_id": 3211221, "pref_name": "BIS[2,2,6,6-TETRAMETHYL-1-(OCTYLOXY)PIPERIDIN-3-YL] DECANEDIOATE", "inchikey": "NLMFVJSIGDIJBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H84N2O6/c1-11-13-15-17-23-27-35-49-45-41(3,4)33-31-37(43(45,7)8)51-39(47)29-25-21-19-20-22-26-30-40(48)52-38-32-34-42(5,6)46(44(38,9)10)50-36-28-24-18-16-14-12-2/h37-38H,11-36H2,1-10H3", "smiles": "CCCCCCCCON1C(C)(C)CCC(OC(=O)CCCCCCCCC(=O)OC2CCC(C)(C)N(OCCCCCCCC)C2(C)C)C1(C)C"}, {"compound_id": 3222625, "pref_name": "DODECAFLUOROOXEPANE", "inchikey": "WDXFZSLMIIPQCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12O/c7-1(8)2(9,10)4(13,14)6(17,18)19-5(15,16)3(1,11)12", "smiles": "O1C(F)(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F"}, {"compound_id": 3212368, "pref_name": "3-[(3-HYDROXYFURAN-2-YL)METHYL]-1,7,8-TRIMETHYLPURINE-2,6-DIONE", "inchikey": "GDDPKUCTHHNKKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O4/c1-7-14-11-10(15(7)2)12(19)16(3)13(20)17(11)6-9-8(18)4-5-21-9/h4-5,18H,6H2,1-3H3", "smiles": "Cc1nc2c(c(=O)n(C)c(=O)n2Cc2c(cco2)O)n1C"}, {"compound_id": 3451895, "pref_name": "BENZYLOXYMETHYL-4-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "CUHCICLZYQFFIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O2.ClH/c17-15-10-13-6-8-16(9-7-13)12-18-11-14-4-2-1-3-5-14;/h1-10H,11-12H2;1H", "smiles": "[Cl-].O\\N=C\\c1cc[n+](COCc2ccccc2)cc1"}, {"compound_id": 3439459, "pref_name": "1-CYCLOPROPYL-6-FLUORO-8-NITRO-4-OXO-7-(PHENYLAMINO)-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "NJCKYOYEGYQECY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14FN3O5/c20-14-8-12-16(22(11-6-7-11)9-13(18(12)24)19(25)26)17(23(27)28)15(14)21-10-4-2-1-3-5-10/h1-5,8-9,11,21H,6-7H2,(H,25,26)", "smiles": "OC(=O)C1=CN(C2CC2)c3c(cc(F)c(Nc4ccccc4)c3[N+](=O)[O-])C1=O"}, {"compound_id": 3444669, "pref_name": "3-[(2-FLUOROANILINO)METHYLIDENE]-8-METHYL-2H-PYRIDO[1,2-A]-PYRIMIDINE-2,4-DIONE", "inchikey": "GWCYOETUAUESBS-PKNBQFBNSA-N", "inchi": "InChI=1S/C16H12FN3O2/c1-10-6-7-20-14(8-10)19-15(21)11(16(20)22)9-18-13-5-3-2-4-12(13)17/h2-9,18H,1H3/b11-9+", "smiles": "CC1=CC2=NC(=O)\\C(=C/Nc3ccccc3F)\\C(=O)N2C=C1"}, {"compound_id": 3443917, "pref_name": "8,9-DIHYDRO-6H-BENZO[H]CHROMENO[4,3-B]QUINOLIN-6-ONE", "inchikey": "PXMCHHMBWGJNFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO2/c22-20-16-11-13-10-9-12-5-1-2-6-14(12)18(13)21-19(16)15-7-3-4-8-17(15)23-20/h1-8,11H,9-10H2", "smiles": "O=C1Oc2ccccc2c3nc4c(CCc5ccccc45)cc13"}, {"compound_id": 3450159, "pref_name": "1-(2,4,6-TRIMETHOXYPHENYL)BUT-2(E)-EN-1-ONE", "inchikey": "ZJNUBHSFFWAWTP-AATRIKPKSA-N", "inchi": "InChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3/b6-5+", "smiles": "COc1cc(OC)c(C(=O)\\C=C\\C)c(OC)c1"}, {"compound_id": 3426540, "pref_name": "EPIBATIDINE", "inchikey": "NLPRAJRHRHZCQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2", "smiles": "Clc1ccc(cn1)C2CC3CCC2N3"}, {"compound_id": 3436243, "pref_name": "4,4'-(1,3-PHENYLENEBIS(OXY))BIS(METHYLENE)BIS(6-BROMO-2H-CHROMEN-2-ONE)", "inchikey": "YIJYSEATKLDSPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16Br2O6/c27-17-4-6-23-21(10-17)15(8-25(29)33-23)13-31-19-2-1-3-20(12-19)32-14-16-9-26(30)34-24-7-5-18(28)11-22(16)24/h1-12H,13-14H2", "smiles": "Brc1ccc2OC(=O)C=C(COc3cccc(OCC4=CC(=O)Oc5ccc(Br)cc45)c3)c2c1"}, {"compound_id": 3193164, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N,N-BIS(2-HYDROXYETHYL)-", "inchikey": "AWOGQGYSUKXISO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO4/c17-7-5-16(6-8-18)15(20)13-9-11-3-1-2-4-12(11)10-14(13)19/h1-4,9-10,17-19H,5-8H2", "smiles": "OCCN(CCO)C(=O)c1c(O)cc2ccccc2c1"}, {"compound_id": 3439487, "pref_name": "N'-((9-HYDROXY-9-MORPHOLIN-4-YL-4-OXO-3,4,6,7,9,9AHEXAHYDRO-5H-PYRIMIDO[5,4-A]PYRROLIZIN-2-YL)BENZOHYDRAZIDE", "inchikey": "CVEKAUBPQTVDAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N6O4/c27-17(13-5-2-1-3-6-13)23-24-19-21-16-15(18(28)22-19)14-7-4-8-26(14)20(16,29)25-9-11-30-12-10-25/h1-3,5-6,16,29H,4,7-12H2,(H,23,27)(H2,21,22,24,28)", "smiles": "OC1(C2N=C(NNC(=O)c3ccccc3)NC(=O)C2=C4CCCN14)N5CCOCC5"}, {"compound_id": 3219053, "pref_name": "3-(ACETOXY)-7-CHLORO-5-(2-CHLOROPHENYL)-1,3-DIHYDRO-2H-PYRIDO[3,2-E]-1,4-DIAZEPIN-2-ONE", "inchikey": "UYCMAQWEBUMMAV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11Cl2N3O3/c1-8(22)24-16-15(23)19-11-6-7-12(18)20-14(11)13(21-16)9-4-2-3-5-10(9)17/h2-7,16H,1H3,(H,19,23)", "smiles": "O=C(OC1N=C(C=2N=C(Cl)C=CC2NC1=O)C=3C=CC=CC3Cl)C"}, {"compound_id": 3445232, "pref_name": "1-(3-METHOXY)PHENOXY-3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PIPERIDIN-1-YL)PROPAN-2-OL", "inchikey": "CRURNPNWUBOCLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26F3NO4/c1-28-20-3-2-4-21(13-20)29-15-17(27)14-26-11-9-19(10-12-26)30-18-7-5-16(6-8-18)22(23,24)25/h2-8,13,17,19,27H,9-12,14-15H2,1H3", "smiles": "COc1cccc(OCC(O)CN2CCC(CC2)Oc3ccc(cc3)C(F)(F)F)c1"}, {"compound_id": 2323909, "pref_name": "BARIUM", "inchikey": "DSAJWYNOEDNPEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/Ba", "smiles": "[Ba]"}, {"compound_id": 3219703, "pref_name": "ETHYL 3-(O-NITROPHENYL)PYRUVATE", "inchikey": "AKWXORMMOJRIBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO5/c1-2-17-11(14)10(13)7-8-5-3-4-6-9(8)12(15)16/h3-6H,2,7H2,1H3", "smiles": "CCOC(=O)C(=O)Cc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3437886, "pref_name": "4-[((Z)-5-(3,4,5-TRIMETHOXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3YL)METHYL]BENZOIC ACID", "inchikey": "GRFNTHJXEFXRIC-YVLHZVERSA-N", "inchi": "InChI=1S/C21H19NO7S/c1-27-15-8-13(9-16(28-2)18(15)29-3)10-17-19(23)22(21(26)30-17)11-12-4-6-14(7-5-12)20(24)25/h4-10H,11H2,1-3H3,(H,24,25)/b17-10-", "smiles": "COc1cc(\\C=C\\2/SC(=O)N(Cc3ccc(cc3)C(=O)O)C2=O)cc(OC)c1OC"}, {"compound_id": 3429012, "pref_name": "ROBINETIN", "inchikey": "SOEDEYVDCDYMMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H", "smiles": "OC1=C(Oc2cc(O)ccc2C1=O)c3cc(O)c(O)c(O)c3"}, {"compound_id": 3228629, "pref_name": "2-PROPIONYL PYRROLINE", "inchikey": "OVNCGQSYSSYBPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO/c1-2-7(9)6-4-3-5-8-6/h2-5H2,1H3", "smiles": "CCC(=O)C1=NCCC1"}, {"compound_id": 3460304, "pref_name": "1-(BIPHENYL-4-YL)-2-(2-METHYL-1H-IMIDAZOL-1-YL)ETHANOL", "inchikey": "IKGZRXPCTLSNPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O/c1-14-19-11-12-20(14)13-18(21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-12,18,21H,13H2,1H3", "smiles": "Cc1nccn1CC(O)c2ccc(cc2)c3ccccc3"}, {"compound_id": 3212810, "pref_name": "2-HEPTANOL, 3,6-DIMETHYL-", "inchikey": "NTDKHABICKZMPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-7(2)5-6-8(3)9(4)10/h7-10H,5-6H2,1-4H3", "smiles": "CC(C)CCC(C)C(C)O"}, {"compound_id": 3199524, "pref_name": "BUTYL VINYL ETHER", "inchikey": "UZKWTJUDCOPSNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-3-5-6-7-4-2/h4H,2-3,5-6H2,1H3", "smiles": "CCCCOC=C"}, {"compound_id": 3200811, "pref_name": "O-(TRIFLUOROMETHYL)PHENETHYL ALCOHOL", "inchikey": "DBKIEXOOUXQPGC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9F3O/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4,13H,5-6H2", "smiles": "FC(F)(F)C=1C=CC=CC1CCO"}, {"compound_id": 3193291, "pref_name": "4-AMINO-2-(TRIFLUOROMETHYL)BENZONITRILE", "inchikey": "PMDYLCUKSLBUHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2", "smiles": "Nc1ccc(C#N)c(c1)C(F)(F)F"}, {"compound_id": 3221998, "pref_name": "1H-PYRAZOLE-4-CARBOXYLIC ACID, 5-[[[[(4,6-DIMETHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]-1-METHYL-", "inchikey": "VXMNDQDDWDDKOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N6O7S/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21)", "smiles": "COc1cc(OC)nc(NC(=O)N[S](=O)(=O)c2n(C)ncc2C(O)=O)n1"}, {"compound_id": 3220516, "pref_name": "1-FLUORO-4-(METHYLSULPHONYL)BENZENE", "inchikey": "DPJHZJGAGIWXTD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7FO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3", "smiles": "O=S(=O)(C1=CC=C(F)C=C1)C"}, {"compound_id": 3229087, "pref_name": "BENZYLDIBUTYL[3-[(1-OXOOCTADECYL)AMINO]PROPYL]AMMONIUM CHLORIDE", "inchikey": "JBLMBJSUGDCHRS-UHFFFAOYSA-N", "inchi": "InChI=1/C36H66N2O.ClH/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-25-29-36(39)37-30-26-33-38(31-8-5-2,32-9-6-3)34-35-27-23-22-24-28-35;/h22-24,27-28H,4-21,25-26,29-34H2,1-3H3;1H", "smiles": "[Cl-].O=C(NCCC[N+](CC=1C=CC=CC1)(CCCC)CCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3438179, "pref_name": "(S)-6-(2-FLUOROBENZYL)-1-(1-HYDROXYBUTAN-2-YL)-3-(HYDROXYMETHYL)-7-METHOXYQUINOLIN-4(1H)-ONE", "inchikey": "LIQFVAXXJKDKAJ-KRWDZBQOSA-N", "inchi": "InChI=1S/C22H24FNO4/c1-3-17(13-26)24-11-16(12-25)22(27)18-9-15(21(28-2)10-20(18)24)8-14-6-4-5-7-19(14)23/h4-7,9-11,17,25-26H,3,8,12-13H2,1-2H3/t17-/m0/s1", "smiles": "CC[C@@H](CO)N1C=C(CO)C(=O)c2cc(Cc3ccccc3F)c(OC)cc12"}, {"compound_id": 3230040, "pref_name": "PENTHIOPYRAD METABOLITE PAM", "inchikey": "UTBJLKDVQNCKAS-UHFFFAOYSA-N", "smiles": "CN1C=C(C(=N1)C(F)(F)F)C(=O)N"}, {"compound_id": 3260278, "pref_name": "SODIUM 4-CHLORO-5-NITROTOLUENE-3-SULPHONATE", "inchikey": "GQZBJDARSGYLNM-UHFFFAOYSA-M", "inchi": "InChI=1/C7H6ClNO5S.Na/c1-4-2-5(9(10)11)7(8)6(3-4)15(12,13)14;/h2-3H,1H3,(H,12,13,14);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC(=CC(=C1Cl)S(=O)(=O)[O-])C"}, {"compound_id": 2324912, "pref_name": "LENRISPODUN", "inchikey": "BBIPVJCGIASXJB-PKTZIBPZSA-N", "inchi": "InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1", "smiles": "CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12"}, {"compound_id": 3194485, "pref_name": "C12 ALCOHOL, 3 EO, 3 PO", "inchikey": "SKAWRNYITHBWIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H56O7/c1-5-6-7-8-9-10-11-12-13-14-16-31-22-25(2)33-24-27(4)34-23-26(3)32-21-20-30-19-18-29-17-15-28/h25-28H,5-24H2,1-4H3", "smiles": "CCCCCCCCCCCCOCC(OCC(OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 3442554, "pref_name": "3-(2,4-DIMETHOXY-PHENYL)-5-PHENYL-4,5-DIHYDRO-ISOXAZOLE", "inchikey": "ZDEMRQKBGVNXSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO3/c1-19-13-8-9-14(17(10-13)20-2)15-11-16(21-18-15)12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3", "smiles": "COc1ccc(C2=NOC(C2)c3ccccc3)c(OC)c1"}, {"compound_id": 3255141, "pref_name": "1-CHLOROANTHRAQUINONE", "inchikey": "BOCJQSFSGAZAPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H", "smiles": "Clc1c2C(=O)c3c(cccc3)C(=O)c2ccc1"}, {"compound_id": 3208594, "pref_name": "CEPHACETRILE", "inchikey": "RRYMAQUWDLIUPV-BXKDBHETSA-N", "inchi": "InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1", "smiles": "CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC#N)C2=O)C(=O)O"}, {"compound_id": 2125357, "pref_name": "TAMOXIFEN CITRATE", "inchikey": "FQZYTYWMLGAPFJ-OQKDUQJOSA-N", "inchi": "InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;", "smiles": "CC/C(=C(\\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3237623, "pref_name": "ETHYL 3-[4-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-EN-1-YL]OXIRANE-2-CARBOXYLATE", "inchikey": "PVRRNOXJDZFUFX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O3/c1-4-19-17(18)16-15(20-16)14-10-8-13(9-11-14)7-5-6-12(2)3/h6,8,14-16H,4-5,7,9-11H2,1-3H3", "smiles": "O=C(OCC)C1OC1C2CC=C(CCC=C(C)C)CC2"}, {"compound_id": 3201028, "pref_name": "MIPIMAZOLE", "inchikey": "GQEHSBNMBDRPNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2S/c1-5(2)8-4-3-7-6(8)9/h5H,3-4H2,1-2H3,(H,7,9)", "smiles": "CC(C)N1CCNC1=S"}, {"compound_id": 3232747, "pref_name": "N4-ACETYL-5-HYDROXYSULFAMETHOXAZOLE", "inchikey": "YKWZTWOYFWCVKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O5S/c1-8(17)13-9-2-4-11(5-3-9)21(18,19)15-12-6-10(7-16)20-14-12/h2-6,16H,7H2,1H3,(H,13,17)(H,14,15)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(CO)on1"}, {"compound_id": 3248999, "pref_name": "8-BENZYL-8-AZABICYCLO[3.2.1]OCTAN-3-AMINE", "inchikey": "TZWXPIKAEAYGPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2/c15-12-8-13-6-7-14(9-12)16(13)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10,15H2", "smiles": "NC1CC2CCC(C1)N2Cc1ccccc1"}, {"compound_id": 3222244, "pref_name": "3-IODO-2-PROPYNYL-N-BUTYLCARBAMATE", "inchikey": "WYVVKGNFXHOCQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)", "smiles": "N(C(OCC#CI)=O)CCCC"}, {"compound_id": 3198715, "pref_name": "BENZONITRILE, 3,5-DIMETHOXY-", "inchikey": "NVTHWSJNXVDIKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3", "smiles": "COc1cc(cc(OC)c1)C#N"}, {"compound_id": 3243399, "pref_name": "DIBUTAN-2-YL DISULFIDE", "inchikey": "QTWKINKGAHTPFJ-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H18S2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3/t7-,8+", "smiles": "CC[C@H](C)SS[C@H](C)CC"}, {"compound_id": 3232954, "pref_name": "2,10-DIMETHYLUNDECAN-6-ONE", "inchikey": "GEDUSQFJZAKUOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-11(2)7-5-9-13(14)10-6-8-12(3)4/h11-12H,5-10H2,1-4H3", "smiles": "CC(C)CCCC(=O)CCCC(C)C"}, {"compound_id": 3231600, "pref_name": "DIETHYL (PHENYLMETHYLENE)MALONATE", "inchikey": "VUWPIBNKJSEYIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(=Cc1ccccc1)C(=O)OCC"}, {"compound_id": 2321853, "pref_name": "METHAPYRILENE HYDROCHLORIDE", "inchikey": "BONORRGKLJBGRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H", "smiles": "CN(C)CCN(Cc1cccs1)c1ccccn1.Cl"}, {"compound_id": 3451266, "pref_name": "2-(3,5-DIBROMO-4-HYDROXYPHENYL)ETHYL BETA-D-GALACTOPYRANOSIDE", "inchikey": "YHYLQJYFRWGWBP-FYGCWZCISA-N", "inchi": "InChI=1S/C14H18Br2O7/c15-7-3-6(4-8(16)10(7)18)1-2-22-14-13(21)12(20)11(19)9(5-17)23-14/h3-4,9,11-14,17-21H,1-2,5H2/t9-,11+,12+,13-,14-/m1/s1", "smiles": "OC[C@H]1O[C@@H](OCCc2cc(Br)c(O)c(Br)c2)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3210873, "pref_name": "2,6-DIMETHYL-8-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)OCTA-2,4,6-TRIENAL", "inchikey": "QZDNGQHXXIMLFS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H28O/c1-15(8-6-9-16(2)14-20)11-12-18-17(3)10-7-13-19(18,4)5/h6,8-9,11,14H,7,10,12-13H2,1-5H3", "smiles": "O=CC(=CC=CC(=CCC1=C(C)CCCC1(C)C)C)C"}, {"compound_id": 3439746, "pref_name": "6-(4-CHLOROPHENYL)-4-(2-HYDROXYPHENYL)PYRIMIDIN-2(1H)-ONE", "inchikey": "BQVXIFVQFWLDST-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN2O2/c17-11-7-5-10(6-8-11)13-9-14(19-16(21)18-13)12-3-1-2-4-15(12)20/h1-9,20H,(H,18,19,21)", "smiles": "Oc1ccccc1C2=NC(=O)NC(=C2)c3ccc(Cl)cc3"}, {"compound_id": 3242786, "pref_name": "4,4'''-BIS[(2-BUTYLOCTYL)OXY]-1,1':4',1'':4'',1'''-QUATERPHENYL", "inchikey": "JMLYWQXLJYRYHL-UHFFFAOYSA-N", "inchi": "InChI=1/C48H66O2/c1-5-9-13-15-19-39(17-11-7-3)37-49-47-33-29-45(30-34-47)43-25-21-41(22-26-43)42-23-27-44(28-24-42)46-31-35-48(36-32-46)50-38-40(18-12-8-4)20-16-14-10-6-2/h21-36,39-40H,5-20,37-38H2,1-4H3", "smiles": "O(C=1C=CC(=CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=CC=C(OCC(CCCC)CCCCCC)C=C4)CC(CCCC)CCCCCC"}, {"compound_id": 3256508, "pref_name": "2-ETHYLIDENE-1,5-DIMETHYL-3,3-DIPHENYLPYROLIDINE", "inchikey": "DDUXMJACVBEYOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N/c1-4-19-16(2)21(3)15-20(19,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19H,4,15H2,1-3H3", "smiles": "CCC1C(C)N(C)CC1(c1ccccc1)c1ccccc1"}, {"compound_id": 3215970, "pref_name": "10-UNDECENOIC ACID, HEPTYL ESTER", "inchikey": "NLMOQNHZOQGLSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O2/c1-3-5-7-9-10-11-12-14-16-18(19)20-17-15-13-8-6-4-2/h3H,1,4-17H2,2H3", "smiles": "CCCCCCCOC(=O)CCCCCCCCC=C"}, {"compound_id": 3460742, "pref_name": "N-[3-CHLORO-2-(3-NITROPHENYL)-4-OXOAZETIDIN-1-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "BUQGEVDJDSIAAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN4O6S2/c1-32(29,30)22-18-14(12-7-2-3-8-13(12)31-18)17(25)21-23-16(15(20)19(23)26)10-5-4-6-11(9-10)24(27)28/h4-6,9,15-16,22H,2-3,7-8H2,1H3,(H,21,25)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3433845, "pref_name": "1-(FURAN-2-CARBONYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "UMXRGPWIKQCAQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3/c1-10(2)16-11-6-3-4-7-12(11)17(15(16)19)14(18)13-8-5-9-20-13/h3-9H,1H2,2H3", "smiles": "CC(=C)N1C(=O)N(C(=O)c2occc2)c3ccccc13"}, {"compound_id": 2321874, "pref_name": "MOLIBRESIB BESYLATE", "inchikey": "UQGMFOYDYUZADE-FERBBOLQSA-N", "inchi": "InChI=1S/C22H22ClN5O2.C6H6O3S/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14;7-10(8,9)6-4-2-1-3-5-6/h5-11,18H,4,12H2,1-3H3,(H,24,29);1-5H,(H,7,8,9)/t18-;/m0./s1", "smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21.O=S(=O)(O)c1ccccc1"}, {"compound_id": 3445772, "pref_name": "(3-(3-CHLOROPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(2-METHOXYPHENYL)METHANONE", "inchikey": "GVAUMMGMPGDESG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O2S/c1-12-11-20(17(22)15-8-3-4-9-16(15)23-2)18(24)21(12)14-7-5-6-13(19)10-14/h3-11H,1-2H3", "smiles": "COc1ccccc1C(=O)N2C=C(C)N(C2=S)c3cccc(Cl)c3"}, {"compound_id": 3230668, "pref_name": "3-(4-FLUOROPHENYL)INDAN-1-ONE", "inchikey": "MVZZRCWDWNZKGX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11FO/c16-11-7-5-10(6-8-11)14-9-15(17)13-4-2-1-3-12(13)14/h1-8,14H,9H2", "smiles": "O=C1C=2C=CC=CC2C(C3=CC=C(F)C=C3)C1"}, {"compound_id": 3197864, "pref_name": "ETHYL THIOCYANATE", "inchikey": "WFCLYEAZTHWNEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NS/c1-2-5-3-4/h2H2,1H3", "smiles": "CCSC#N"}, {"compound_id": 2321690, "pref_name": "CYCLOFENIL", "inchikey": "GVOUFPWUYJWQSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3", "smiles": "CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1"}, {"compound_id": 3233281, "pref_name": "1,2-DICHLORO-4-(TRIFLUOROMETHYL)BENZENE", "inchikey": "XILPLWOGHPSJBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H", "smiles": "FC(F)(F)c1ccc(Cl)c(Cl)c1"}, {"compound_id": 3223893, "pref_name": "2-(THIOCYANOMETHYLTHIO)BENZOTHIAZOLE", "inchikey": "TUBQDCKAWGHZPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2", "smiles": "N#CSCSc1nc2ccccc2s1"}, {"compound_id": 3211947, "pref_name": "1-(P-(DIMETHYLAMINO)PHENYL)THIOUREA", "inchikey": "IETJMRDFWVXWMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3S/c1-12(2)8-5-3-7(4-6-8)11-9(10)13/h3-6H,1-2H3,(H3,10,11,13)", "smiles": "CN(C)c1ccc(NC(=S)N)cc1"}, {"compound_id": 3249475, "pref_name": "CYCLOHEPTANONE, 3-BUTYL-", "inchikey": "GFPSZYZCCVSIOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-2-3-6-10-7-4-5-8-11(12)9-10/h10H,2-9H2,1H3", "smiles": "C(CCC)C1CCCCC(C1)=O"}, {"compound_id": 3215954, "pref_name": "PROPANENITRILE, 3,3'-[(PHENYLIMINO)BIS(2,1-ETHANEDIYLOXY)]BIS-", "inchikey": "LHIVWGDROKTSST-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O2/c17-8-4-12-20-14-10-19(11-15-21-13-5-9-18)16-6-2-1-3-7-16/h1-3,6-7H,4-5,10-15H2", "smiles": "N#CCCOCCN(CCOCCC#N)c1ccccc1"}, {"compound_id": 3208458, "pref_name": "3-AMINOPROPYLTRIETHOXYSILANE", "inchikey": "WYTZZXDRDKSJID-UHFFFAOYSA-N", "inchi": "InChI=1/C9H23NO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-10H2,1-3H3", "smiles": "O(CC)[Si](OCC)(OCC)CCCN"}, {"compound_id": 3219470, "pref_name": "AZARON", "inchikey": "RKFAZBXYICVSKP-AATRIKPKSA-N", "inchi": "InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+", "smiles": "COC1=CC(OC)=C(OC)C=C1C=CC"}, {"compound_id": 3205692, "pref_name": "ETHYL PROPYL SULFIDE", "inchikey": "ZDDDFDQTSXYYSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3", "smiles": "CCCSCC"}, {"compound_id": 3436052, "pref_name": "9,9'-(1,3-PHENYLENE)BIS(3,4,6,7-TETRAHYDRO-2H-XANTHENE-1,8-(5H,9H)-DIONE)", "inchikey": "QYPITAFWYLOGKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H30O6/c33-19-8-2-12-23-29(19)27(30-20(34)9-3-13-24(30)37-23)17-6-1-7-18(16-17)28-31-21(35)10-4-14-25(31)38-26-15-5-11-22(36)32(26)28/h1,6-7,16,27-28H,2-5,8-15H2", "smiles": "O=C1CCCC2=C1C(C3=C(CCCC3=O)O2)c4cccc(c4)C5C6=C(CCCC6=O)OC7=C5C(=O)CCC7"}, {"compound_id": 3201362, "pref_name": "2,2',3,3',4,4',5',6-OCTABROMOBIPHENYL", "inchikey": "MOIDFYBXINJWHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H", "smiles": "BrC1=CC(Br)=C(C(Br)=C1Br)C1=CC(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3441494, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(3,5-DIMETHYLPHENYL)-1,3,4-THIADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "HAWBDDIVDNUSEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4O2S/c1-11-6-12(2)8-13(7-11)17-23-22-15(27-17)10-26-14-9-21-24(19(3,4)5)18(25)16(14)20/h6-9H,10H2,1-5H3", "smiles": "Cc1cc(C)cc(c1)c2nnc(COC3=C(Cl)C(=O)N(N=C3)C(C)(C)C)s2"}, {"compound_id": 3218519, "pref_name": "BIS[2-[[4-(2,2-DICYANOVINYL)-3-METHYLPHENYL]ETHYLAMINO]ETHYL] ADIPATE", "inchikey": "PDOOQWTZCPNMLF-UHFFFAOYSA-N", "inchi": "InChI=1/C36H40N6O4/c1-5-41(33-13-11-31(27(3)19-33)21-29(23-37)24-38)15-17-45-35(43)9-7-8-10-36(44)46-18-16-42(6-2)34-14-12-32(28(4)20-34)22-30(25-39)26-40/h11-14,19-22H,5-10,15-18H2,1-4H3", "smiles": "N#CC(C#N)=CC1=CC=C(C=C1C)N(CC)CCOC(=O)CCCCC(=O)OCCN(C2=CC=C(C=C(C#N)C#N)C(=C2)C)CC"}, {"compound_id": 3204342, "pref_name": "BUT-2-ENYL 2-METHYLBUTYRATE", "inchikey": "ODIRHDSCHYCWHY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h4,6,8H,5,7H2,1-3H3", "smiles": "O=C(OCC=CC)C(C)CC"}, {"compound_id": 3213798, "pref_name": "3-(8,11-PENTADECADIEN-1-YL)-1,2-BENZENEDIOL (URUSHIOL III (C15:2))", "inchikey": "RMTXUPIIESNLPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3", "smiles": "CCC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O"}, {"compound_id": 3202298, "pref_name": "2-{[(4-METHOXYPHENYL)METHYL](PYRIDIN-2-YL)AMINO}-N,N-DIMETHYLETHAN-1-AMINE N-OXIDE", "inchikey": "IQDUZGGMNVZTAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O2/c1-20(2,21)13-12-19(17-6-4-5-11-18-17)14-15-7-9-16(22-3)10-8-15/h4-11H,12-14H2,1-3H3", "smiles": "COc1ccc(CN(CCN(C)(C)=O)c2ccccn2)cc1"}, {"compound_id": 3220713, "pref_name": "ERGOSTEROL", "inchikey": "DNVPQKQSNYMLRS-APGDWVJJSA-N", "inchi": "InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1", "smiles": "CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3450990, "pref_name": "(Z)-ALLYL 3-((6-CHLOROPYRIDIN-3-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "TWFMWKJDKGRUQQ-QBFSEMIESA-N", "inchi": "InChI=1S/C14H14ClN3O2S/c1-3-6-20-14(19)11(7-16)13(21-2)18-9-10-4-5-12(15)17-8-10/h3-5,8,18H,1,6,9H2,2H3/b13-11-", "smiles": "CS\\C(=C(\\C#N)/C(=O)OCC=C)\\NCc1ccc(Cl)nc1"}, {"compound_id": 3233600, "pref_name": "4-(BENZYLAMINO)BUTYRIC ACID HYDROCHLORIDE", "inchikey": "BDZYWVNAYHSTKE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO2.ClH/c13-11(14)7-4-8-12-9-10-5-2-1-3-6-10;/h1-3,5-6,12H,4,7-9H2,(H,13,14);1H", "smiles": "Cl.O=C(O)CCCNCC=1C=CC=CC1"}, {"compound_id": 3218493, "pref_name": "(E)-TRIDEC-2-ENOIC ACID", "inchikey": "GQVYBECSNBLQJV-VAWYXSNFSA-N", "inchi": "InChI=1/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h11-12H,2-10H2,1H3,(H,14,15)", "smiles": "O=C(O)C=CCCCCCCCCCC"}, {"compound_id": 3249135, "pref_name": "2-MERCAPTOETHYL 3-MERCAPTOPROPIONATE", "inchikey": "ROKHJQGWQDMQSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2S2/c6-5(1-3-8)7-2-4-9/h8-9H,1-4H2", "smiles": "SCCOC(=O)CCS"}, {"compound_id": 3441687, "pref_name": "(2E)-HEXENOIC ACID", "inchikey": "NIONDZDPPYHYKY-SNAWJCMRSA-N", "inchi": "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+", "smiles": "CCC\\C=C\\C(=O)O"}, {"compound_id": 3448632, "pref_name": "(2-(2,4-DIFLUOROPHENYLIMINO)OXAZOLIDINE-4,4-DIYL)DIMETHANOL", "inchikey": "VAMNOURTNIDEPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12F2N2O3/c12-7-1-2-9(8(13)3-7)14-10-15-11(4-16,5-17)6-18-10/h1-3,16-17H,4-6H2,(H,14,15)", "smiles": "OCC1(CO)CO\\C(=N/c2ccc(F)cc2F)\\N1"}, {"compound_id": 3431573, "pref_name": "LOGANIN", "inchikey": "AMBQHHVBBHTQBF-UOUCRYGSSA-N", "inchi": "InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1", "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)C[C@H]13"}, {"compound_id": 3197038, "pref_name": "BUTYRONITRILE, 2-ETHYL-2-HYDROXY-", "inchikey": "QWJRZIUNOYNJIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO/c1-3-6(8,4-2)5-7/h8H,3-4H2,1-2H3", "smiles": "CCC(O)(CC)C#N"}, {"compound_id": 3228290, "pref_name": "BEZITRAMIDE [INN:BAN:DCF]", "inchikey": "FLKWNFFCSSJANB-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3", "smiles": "CCC(=O)n1c(=O)n(C2CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c2c1cccc2"}, {"compound_id": 3259291, "pref_name": "PERFLUOROISOHEXANE", "inchikey": "ROVMKEZVKFJNBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F14/c7-1(4(12,13)14,5(15,16)17)2(8,9)3(10,11)6(18,19)20", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3225160, "pref_name": "2-ETHOXYTHIAZOLE", "inchikey": "NDUWJHRKDYXRAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3", "smiles": "CCOc1nccs1"}, {"compound_id": 3261233, "pref_name": "4-HYDROXYBUTYL (2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "CTJHMNLYFUNLIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14Cl2O4/c13-9-3-4-11(10(14)7-9)18-8-12(16)17-6-2-1-5-15/h3-4,7,15H,1-2,5-6,8H2", "smiles": "OCCCCOC(=O)COc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3213259, "pref_name": "3,5,6,6-TETRAMETHYL-4-METHYLENEHEPTAN-2-ONE", "inchikey": "FRUPGGSBENIUTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h9-10H,1H2,2-7H3", "smiles": "CC(C(C)=O)C(=C)C(C)C(C)(C)C"}, {"compound_id": 3244032, "pref_name": "TRIFLUOROACETIC ACID", "inchikey": "DTQVDTLACAAQTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)", "smiles": "OC(=O)C(F)(F)F"}, {"compound_id": 3458542, "pref_name": "5-METHYL-6-(PHENYLTHIO)-1-PROPOXY-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "PLUBQSDICJNVLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2S2/c1-3-9-18-16-13(10(2)12(17)15-14(16)19)20-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,17,19)", "smiles": "CCCON1C(=S)NC(=O)C(=C1Sc2ccccc2)C"}, {"compound_id": 3228373, "pref_name": "RANITIDINE TP 52(NEG)", "inchikey": "DVQLEYGIANQBIE-ONEGZZNKSA-M", "inchi": "InChI=1S/C5H9N3O4/c1-6-4(3-8(11)12)7-2-5(9)10/h3,6-7H,2H2,1H3,(H,9,10)/p-1/b4-3+", "smiles": "CNC(NCC([O-])=O)=C/[N+]([O-])=O"}, {"compound_id": 3437152, "pref_name": "(E)-3-(2,4-DIMETHOXYPHENYL)-N-(2-HYDROXYETHYL)ACRYLAMIDE", "inchikey": "VVGAEYARJOZVIR-GQCTYLIASA-N", "inchi": "InChI=1S/C13H17NO4/c1-17-11-5-3-10(12(9-11)18-2)4-6-13(16)14-7-8-15/h3-6,9,15H,7-8H2,1-2H3,(H,14,16)/b6-4+", "smiles": "COc1ccc(\\C=C\\C(=O)NCCO)c(OC)c1"}, {"compound_id": 3258293, "pref_name": "1,4-BIS(2-BROMO-4-BUTYL-O-TOLUIDINO)ANTHRAQUINONE", "inchikey": "LKKDBUMXNDIRMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H36Br2N2O2/c1-5-7-11-23-17-21(3)33(27(37)19-23)39-29-15-16-30(40-34-22(4)18-24(12-8-6-2)20-28(34)38)32-31(29)35(41)25-13-9-10-14-26(25)36(32)42/h9-10,13-20,39-40H,5-8,11-12H2,1-4H3", "smiles": "CCCCc1cc(Br)c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3c(Br)cc(CCCC)cc3C)cc2)c(C)c1"}, {"compound_id": 3228137, "pref_name": "ETHANONE, 1-(3,5-DIMETHYLPYRAZINYL)-", "inchikey": "UCGOSAWBWFUKDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-5-4-9-8(7(3)11)6(2)10-5/h4H,1-3H3", "smiles": "CC(=O)c1ncc(C)nc1C"}, {"compound_id": 3225221, "pref_name": "1,2,3,4,5,6-HEXACHLORO-7-METHOXYNAPHTHALENE", "inchikey": "NGFRBDQAKZEZJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H4Cl6O/c1-18-4-2-3-5(8(14)7(4)13)9(15)11(17)10(16)6(3)12/h2H,1H3", "smiles": "COc1cc2c(Cl)c(Cl)c(Cl)c(Cl)c2c(Cl)c1Cl"}, {"compound_id": 2126059, "pref_name": "BOSUTINIB", "inchikey": "UBPYILGKFZZVDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)", "smiles": "COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl"}, {"compound_id": 3432792, "pref_name": "N-(2,4-DIMETHYLPHENYL)CINNAMAMIDE ", "inchikey": "LBOGMVZLOOVSQX-PKNBQFBNSA-N", "inchi": "InChI=1S/C17H17NO/c1-13-8-10-16(14(2)12-13)18-17(19)11-9-15-6-4-3-5-7-15/h3-12H,1-2H3,(H,18,19)/b11-9+", "smiles": "Cc1ccc(NC(=O)\\C=C\\c2ccccc2)c(C)c1"}, {"compound_id": 3220057, "pref_name": "1H-PYRROLO[2,3-B]PYRIDINE", "inchikey": "MVXVYAKCVDQRLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)", "smiles": "[nH]1ccc2c1nccc2"}, {"compound_id": 3215138, "pref_name": "HEPTAFLUOROBUTYRONITRILE", "inchikey": "BOZRBIJGLJJPRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F7N/c5-2(6,1-12)3(7,8)4(9,10)11", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C#N"}, {"compound_id": 3213215, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-[METHYL[(TRIDECAFLUOROHEXYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "MVZJFKDUUZOQFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F13NO4S/c1-6(2)7(28)31-5-4-27(3)32(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h1,4-5H2,2-3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C(=C)C"}, {"compound_id": 3225607, "pref_name": "1,4-BIS(4-NITROPHENYL)PIPERAZINE", "inchikey": "VCZGAOMAWKGNEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O4/c21-19(22)15-5-1-13(2-6-15)17-9-11-18(12-10-17)14-3-7-16(8-4-14)20(23)24/h1-8H,9-12H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3236464, "pref_name": "4-BROMO-2,6-DICHLORO-3-METHYLANILINE", "inchikey": "YMEGPUJTODAJBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrCl2N/c1-3-4(8)2-5(9)7(11)6(3)10/h2H,11H2,1H3", "smiles": "Cc1c(Cl)c(N)c(Cl)cc1Br"}, {"compound_id": 3447759, "pref_name": "TRANS-THREO-(R)-8-HYDROXY-8-(5'-((R)-1-HYDROXY-7-(4-(3-(TRIFLUOROMETHYL)-3H-DIAZIRIN-3-YL)PHENOXY)HEPTYL)OCTAHYDRO-2,2'-BIFURAN-5-YL)OCTYL 5-((3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTANOATE", "inchikey": "NZSMAJHSJXJVDI-CCCNOHMASA-N", "inchi": "InChI=1S/C41H61F3N4O8S/c42-41(43,44)40(47-48-40)27-16-18-28(19-17-27)53-24-10-5-3-7-13-31(50)33-21-23-35(56-33)34-22-20-32(55-34)30(49)12-6-2-1-4-11-25-54-37(51)15-9-8-14-36-38-29(26-57-36)45-39(52)46-38/h16-19,29-36,38,49-50H,1-15,20-26H2,(H2,45,46,52)/t29-,30+,31+,32+,33+,34+,35+,36-,38-/m0/s1", "smiles": "O[C@H](CCCCCCCOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)[C@H]3CC[C@@H](O3)[C@H]4CC[C@@H](O4)[C@H](O)CCCCCCOc5ccc(cc5)C6(N=N6)C(F)(F)F"}, {"compound_id": 3250310, "pref_name": "ISOBUTYL LAURATE", "inchikey": "SZFOMJOELAAHAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-16(17)18-14-15(2)3/h15H,4-14H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)OCC(C)C"}, {"compound_id": 3451346, "pref_name": "N'-(4-BROMOBENZYLIDENE)-4-(1H-2,5-DIMETHYLPYRROL-1-YL)BENZOHYDRAZIDE", "inchikey": "SWXAGHDKCVQIAL-LPYMAVHISA-N", "inchi": "InChI=1S/C20H18BrN3O/c1-14-3-4-15(2)24(14)19-11-7-17(8-12-19)20(25)23-22-13-16-5-9-18(21)10-6-16/h3-13H,1-2H3,(H,23,25)/b22-13+", "smiles": "Cc1ccc(C)n1c2ccc(cc2)C(=O)N\\N=C\\c3ccc(Br)cc3"}, {"compound_id": 3431869, "pref_name": "TYRAMINE HYDROCHLORIDE", "inchikey": "RNISDHSYKZAWOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO.ClH/c9-6-5-7-1-3-8(10)4-2-7;/h1-4,10H,5-6,9H2;1H", "smiles": "Cl.NCCc1ccc(O)cc1"}, {"compound_id": 3217070, "pref_name": "ZEARALANOL", "inchikey": "DWTTZBARDOXEAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3", "smiles": "O=C1OC(CCCC(O)CCCCCc2cc(O)cc(O)c12)C"}, {"compound_id": 3223945, "pref_name": "1-ETHYL-2-(NITROMETHYLENE)PYRROLIDINE", "inchikey": "MSXAUUYIGJZVTR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12N2O2/c1-2-8-5-3-4-7(8)6-9(10)11/h6H,2-5H2,1H3", "smiles": "O=[N+]([O-])C=C1N(CC)CCC1"}, {"compound_id": 3227330, "pref_name": "3,7-DIMETHYL-6-OCTENYL 3,7-DIMETHYLOCT-6-ENOATE", "inchikey": "HUZXZYWMBWQTNX-UHFFFAOYSA-N", "inchi": "InChI=1/C20H36O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,18-19H,7-8,11-15H2,1-6H3", "smiles": "O=C(OCCC(C)CCC=C(C)C)CC(C)CCC=C(C)C"}, {"compound_id": 3223962, "pref_name": "3-BUTOXYCYCLOHEX-2-EN-1-ONE", "inchikey": "HQFGJBVERCJECK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-2-3-7-12-10-6-4-5-9(11)8-10/h8H,2-7H2,1H3", "smiles": "CCCCOC1=CC(=O)CCC1"}, {"compound_id": 3200600, "pref_name": "2'-(DIBENZYLAMINO)-6'-(DIETHYLAMINO)-4'-METHYLSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "VDBOFGZVSSZTBU-UHFFFAOYSA-N", "inchi": "InChI=1/C39H36N2O3/c1-4-40(5-2)30-20-21-34-36(24-30)43-37-27(3)22-31(23-35(37)39(34)33-19-13-12-18-32(33)38(42)44-39)41(25-28-14-8-6-9-15-28)26-29-16-10-7-11-17-29/h6-24H,4-5,25-26H2,1-3H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC=4C(=CC(=CC42)N(CC=5C=CC=CC5)CC=6C=CC=CC6)C)N(CC)CC)C=7C=CC=CC17"}, {"compound_id": 3196621, "pref_name": "SODIUM N-(4-CHLOROPHENYL)-2-HYDROXY-9H-CARBAZOLE-3-CARBOXAMIDATE", "inchikey": "BDXUPEXKGQCBHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN2O2/c20-11-5-7-12(8-6-11)21-19(24)15-9-17-14(10-18(15)23)13-3-1-2-4-16(13)22-17/h1-10,22-23H,(H,21,24)", "smiles": "[Na+].[O-]c1cc2c([nH]c3ccccc23)cc1C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3222923, "pref_name": "1-METHYLPROPANE-1,3-DIYL BIS[3-[[[[(SEC-BUTYLIDENE)AMINO]OXY]CARBONYL]AMINO]TOLYL]CARBAMATE]", "inchikey": "WJSFTUMQEYGGJK-ZLINXINUSA-N", "inchi": "InChI=1S/C30H40N6O8/c1-8-20(3)33-43-27(37)31-23-12-10-14-25(18-23)35(6)29(39)41-17-16-22(5)42-30(40)36(7)26-15-11-13-24(19-26)32-28(38)44-34-21(4)9-2/h10-15,18-19,22H,8-9,16-17H2,1-7H3,(H,31,37)(H,32,38)/b33-20+,34-21+", "smiles": "CC/C(C)=N/OC(=O)Nc1cccc(c1)N(C)C(=O)OCCC(C)OC(=O)N(C)c2cccc(NC(=O)ON=C(C)CC)c2"}, {"compound_id": 3196773, "pref_name": "HYDRAZINECARBOXYLIC ACID, ETHYL ESTER", "inchikey": "VYSYZMNJHYOXGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O2/c1-2-7-3(6)5-4/h2,4H2,1H3,(H,5,6)", "smiles": "CCOC(=O)NN"}, {"compound_id": 3222767, "pref_name": "ERYTHROMYCIN, 9-AMINO-9-DEOXO-, (9S)- (9CI)", "inchikey": "XCLJRCAJSCMIND-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3", "smiles": "CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(N)C(C)C(O)C1(C)O"}, {"compound_id": 3212769, "pref_name": "ANTIMYCIN A3", "inchikey": "PVEVXUMVNWSNIG-PDPGNHKXSA-N", "inchi": "InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1", "smiles": "CCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C"}, {"compound_id": 3253592, "pref_name": "2-[[[4-[2-[N-(2,5-DIMETHOXYPHENYL)CARBAMOYL]-3-HYDROXYNAPHTHYL]AZO]-2-METHOXYPHENYL]SULPHONYL]ETHYL ACETATE", "inchikey": "XIJKZYAADXAYLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H29N3O9S/c1-18(34)42-14-15-43(37,38)26-11-7-10-22(29(26)41-4)32-33-28-21-9-6-5-8-19(21)16-24(35)27(28)30(36)31-23-17-20(39-2)12-13-25(23)40-3/h5-13,16-17,35H,14-15H2,1-4H3,(H,31,36)", "smiles": "COc1ccc(OC)c(NC(=O)c2c(O)cc3ccccc3c2N=Nc4cccc(c4OC)[S](=O)(=O)CCOC(C)=O)c1"}, {"compound_id": 2318916, "pref_name": "CEP-11981", "inchikey": "AEULIVPVIDOLIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N7O/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32)", "smiles": "CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3"}, {"compound_id": 3450442, "pref_name": "6-CHLORO-2-((4-FLUOROPHENOXY)METHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "PIBAOHBATYFLGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClFNO3/c16-9-1-6-13-12(7-9)15(19)21-14(18-13)8-20-11-4-2-10(17)3-5-11/h1-7H,8H2", "smiles": "Fc1ccc(OCC2=Nc3ccc(Cl)cc3C(=O)O2)cc1"}, {"compound_id": 3235745, "pref_name": "5-{2-ETHOXY-5-[(PIPERAZIN-1-YL)ACETYL]PHENYL}-1-METHYL-3-PROPYL-1,4-DIHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE", "inchikey": "WEOQBTNHLQVMQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N6O3/c1-4-6-17-20-21(28(3)27-17)23(31)26-22(25-20)16-13-15(7-8-19(16)32-5-2)18(30)14-29-11-9-24-10-12-29/h7-8,13,24H,4-6,9-12,14H2,1-3H3,(H,25,26,31)", "smiles": "CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCNCC4)OCC)C"}, {"compound_id": 3218804, "pref_name": "BENZENEACETIC ACID, 4-HYDROXY-.ALPHA.-OXO-, METHYL ESTER", "inchikey": "ACOFACMTVIGUGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,10H,1H3", "smiles": "COC(=O)C(=O)C1=CC=C(O)C=C1"}, {"compound_id": 3231754, "pref_name": "2-PENTENE, 1,1,1,2,3,4,5,5,5-NONAFLUORO-4-(TRIFLUOROMETHYL)-, (Z)-", "inchikey": "SAPOZTRFWJZUFT-UPHRSURJSA-N", "inchi": "InChI=1S/C6F12/c7-1(2(8)4(10,11)12)3(9,5(13,14)15)6(16,17)18/b2-1-", "smiles": "FC(=C(/F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3231568, "pref_name": "SORBITAN MONOHEXADECANOATE", "inchikey": "IYFATESGLOUGBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3/t18-,19?,21+,22-/m1/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC[C@@H](O)[C@@H]1O"}, {"compound_id": 2128273, "pref_name": "SQUALAMINE LACTATE", "inchikey": "ZPYIELFRIYUVQP-BHBJEIPNSA-N", "inchi": "InChI=1S/C34H65N3O5S.C3H6O3.H2O/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35;1-2(4)3(5)6;/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41);2,4H,1H3,(H,5,6);1H2/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-;2-;/m10./s1", "smiles": "CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O.C[C@H](O)C(=O)O.O"}, {"compound_id": 3440521, "pref_name": "HALOSULFURON", "inchikey": "LXKOADMMGWXPJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN6O7S/c1-19-9(7(10(20)21)8(13)17-19)27(23,24)18-12(22)16-11-14-5(25-2)4-6(15-11)26-3/h4H,1-3H3,(H,20,21)(H2,14,15,16,18,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)c(Cl)nn2C)n1"}, {"compound_id": 3222455, "pref_name": "CADMIUM SULPHIDE", "inchikey": "CJOBVZJTOIVNNF-UHFFFAOYSA-N", "inchi": "InChI=1S/Cd.S", "smiles": "S=[Cd]"}, {"compound_id": 3252779, "pref_name": "3,3-DIETHYL-2,4-DIOXOPIPERIDINE", "inchikey": "RGEVWUKXWFOAID-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12)", "smiles": "CCC1(CC)C(=O)CCNC1=O"}, {"compound_id": 3238748, "pref_name": "4-(METHYLOCTADECYLAMINO)-3-[(5,6,7,8-TETRAHYDRO-1-HYDROXY-2-NAPHTHYL)CARBAMOYL]BENZENESULPHONIC ACID", "inchikey": "CNUNRODPBYAPLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C36H56N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-38(2)34-26-24-30(44(41,42)43)28-32(34)36(40)37-33-25-23-29-21-18-19-22-31(29)35(33)39/h23-26,28,39H,3-22,27H2,1-2H3,(H,37,40)(H,41,42,43)", "smiles": "O=C(NC1=CC=C2C(=C1O)CCCC2)C3=CC(=CC=C3N(C)CCCCCCCCCCCCCCCCCC)S(=O)(=O)O"}, {"compound_id": 3243863, "pref_name": "TROMETHAMINE HYDROCHLORIDE", "inchikey": "QKNYBSVHEMOAJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO3.ClH/c5-4(1-6,2-7)3-8;/h6-8H,1-3,5H2;1H", "smiles": "Cl.NC(CO)(CO)CO"}, {"compound_id": 3249478, "pref_name": "N,N'-METHYLENEBIS(N-FORMYLACETAMIDE)", "inchikey": "KHDWSPPUGCOVPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O4/c1-6(12)8(4-10)3-9(5-11)7(2)13/h4-5H,3H2,1-2H3", "smiles": "CC(=O)N(CN(C=O)C(=O)C)C=O"}, {"compound_id": 3208141, "pref_name": "5-CYCLOHEXYLSALICYLIC ACID", "inchikey": "GZEPXNUXMPYSOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h6-9,14H,1-5H2,(H,15,16)", "smiles": "OC(=O)c1c(O)ccc(c1)C1CCCCC1"}, {"compound_id": 3196392, "pref_name": "5-HEPTEN-2-ONE, 5,6-DIMETHYL-", "inchikey": "HASNVACCRLSDMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-7(2)8(3)5-6-9(4)10/h5-6H2,1-4H3", "smiles": "CC(=C(C)CCC(=O)C)C"}, {"compound_id": 3209708, "pref_name": "N-ALPHA-P-TOSYL-L-LYSINE CHLOROMETHYL KETONE", "inchikey": "RDFCSSHDJSZMTQ-ZDUSSCGKSA-N", "inchi": "InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1", "smiles": "Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1"}, {"compound_id": 3208211, "pref_name": "SODIUM 1-AMINO-4-(2-BENZOTHIAZOL-YLTHIO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "FUSNYZIJZDAJIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12N2O5S3/c22-18-15(31(26,27)28)9-14(30-21-23-12-7-3-4-8-13(12)29-21)16-17(18)20(25)11-6-2-1-5-10(11)19(16)24/h1-9H,22H2,(H,26,27,28)", "smiles": "[Na+].Nc1c(cc(Sc2sc3ccccc3n2)c4C(=O)c5ccccc5C(=O)c14)[S]([O-])(=O)=O;Nc1c(cc(Sc2sc3ccccc3n2)c4C(=O)c5ccccc5C(=O)c14)[S](O)(=O)=O"}, {"compound_id": 3215360, "pref_name": "BETA CASOMORPHIN 4027", "inchikey": "XDRHVZLDLNGKLM-FLVVDCEDSA-N", "inchi": "InChI=1S/C33H40N6O7/c1-19(36-32(45)26(34)16-22-8-12-24(40)13-9-22)31(44)39-28(18-21-6-4-3-5-7-21)33(46)37-20(2)30(43)38-27(29(35)42)17-23-10-14-25(41)15-11-23/h3-15,19-20,26-28,40-41H,16-18,34H2,1-2H3,(H2,35,42)(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t19-,20-,26+,27+,28+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O"}, {"compound_id": 3439650, "pref_name": "2-[{(METHYL)AMINO}METHYL]-8-PHENYL-PYRAZOLO[3,4-D][1,3,4]THIADIAZOLO[3,2-A]PYRIMIDIN-4(1H)-ONE", "inchikey": "XTDYTSCDSJOFFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N6OS/c1-15-8-11-18-20-13(21)10-7-16-19(9-5-3-2-4-6-9)12(10)17-14(20)22-11/h2-7,15H,8H2,1H3", "smiles": "CNCC1=NN2C(=Nc3c(cnn3c4ccccc4)C2=O)S1"}, {"compound_id": 3215241, "pref_name": "PERFLUOROTRIETHYLCARBINOL", "inchikey": "XPKCRLYGJRILBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HF15O/c8-2(9,5(14,15)16)1(23,3(10,11)6(17,18)19)4(12,13)7(20,21)22/h23H", "smiles": "OC(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F"}, {"compound_id": 3203435, "pref_name": "DISODIUM 4,4'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS[IMINOCARBONYL(2-HYDROXY-4,1-PHENYLENE)AZO]]BIS(3-HYDROXYNAPHTHALENE-1-SULPHONATE)", "inchikey": "HSUWQXUFFFBTQL-UHFFFAOYSA-L", "inchi": "InChI=1/C48H36N6O14S2.2Na/c1-67-41-21-25(11-17-35(41)49-47(59)27-13-15-33(37(55)19-27)51-53-45-31-9-5-3-7-29(31)43(23-39(45)57)69(61,62)63)26-12-18-36(42(22-26)68-2)50-48(60)28-14-16-34(38(56)20-28)52-54-46-32-10-6-4-8-30(32)44(24-40(46)58)70(64,65)66;;/h3-24,55-58H,1-2H3,(H,49,59)(H,50,60)(H,61,62,63)(H,64,65,66);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C=C1OC)C=2C=CC(NC(=O)C3=CC=C(N=NC4=C(O)C=C(C=5C=CC=CC45)S(=O)(=O)[O-])C(O)=C3)=C(OC)C2)C6=CC=C(N=NC7=C(O)C=C(C=8C=CC=CC78)S(=O)(=O)[O-])C(O)=C6"}, {"compound_id": 3198312, "pref_name": "3-AMINOPROPYL(OCTYL)AMINE", "inchikey": "KPZNJYFFUWANHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H26N2/c1-2-3-4-5-6-7-10-13-11-8-9-12/h13H,2-12H2,1H3", "smiles": "CCCCCCCCNCCCN"}, {"compound_id": 3448884, "pref_name": "ZEARALENONE-4-BETA-D-GLUCOPYRANOSIDE", "inchikey": "WHIQFPVDPPLAOJ-OXSMSNKNSA-N", "inchi": "InChI=1S/C24H32O10/c1-13-6-5-9-15(26)8-4-2-3-7-14-10-16(11-17(27)19(14)23(31)32-13)33-24-22(30)21(29)20(28)18(12-25)34-24/h3,7,10-11,13,18,20-22,24-25,27-30H,2,4-6,8-9,12H2,1H3/b7-3+/t13-,18+,20+,21-,22+,24+/m0/s1", "smiles": "C[C@H]1CCCC(=O)CCC\\C=C\\c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2C(=O)O1"}, {"compound_id": 3260542, "pref_name": "2-CYANO-N-METHYLACETAMIDE", "inchikey": "LIHUTSFYFGCWQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2O/c1-6-4(7)2-3-5/h2H2,1H3,(H,6,7)", "smiles": "CNC(=O)CC#N"}, {"compound_id": 3233051, "pref_name": "TRIPELENNAMINE N-GLUCURONIDE", "inchikey": "PAYFYCLCAWTSBX-UHFFFAOYSA-O", "inchi": "InChI=1S/C22H29N3O6/c1-25(2,21-19(28)17(26)18(27)20(31-21)22(29)30)13-12-24(16-10-6-7-11-23-16)14-15-8-4-3-5-9-15/h3-11,17-21,26-28H,12-14H2,1-2H3/p+1", "smiles": "C[N+](C)(CCN(Cc1ccccc1)c1ccccn1)C1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3444061, "pref_name": "2-CHLORO-3-(3-METHYLPHENYLAMINO)METHYLQUINOLINE", "inchikey": "QPHFCUQOUPDVDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2/c1-12-5-4-7-15(9-12)19-11-14-10-13-6-2-3-8-16(13)20-17(14)18/h2-10,19H,11H2,1H3", "smiles": "Cc1cccc(NCc2cc3ccccc3nc2Cl)c1"}, {"compound_id": 3253314, "pref_name": "3,6,9,12,15,18,21-HEPTAOXAHEXATRIACONTAN-1-OL", "inchikey": "KILNHBGGZFJSSO-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2124730, "pref_name": "NALTREXONE HYDROCHLORIDE", "inchikey": "RHBRMCOKKKZVRY-ITLPAZOVSA-N", "inchi": "InChI=1S/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H/t15-,18+,19+,20-;/m1./s1", "smiles": "Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5"}, {"compound_id": 3428674, "pref_name": "1-(2-PYRIDIN-3-YL-ETHYL)-3-THIAZOL-2-YL-THIOUREA ", "inchikey": "NDYVNXPQIOOZOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4S2/c16-10(15-11-14-6-7-17-11)13-5-3-9-2-1-4-12-8-9/h1-2,4,6-8H,3,5H2,(H2,13,14,15,16)", "smiles": "S=C(NCCc1cccnc1)Nc2nccs2"}, {"compound_id": 3253016, "pref_name": "2-METHYLPROPANOYL CHLORIDE", "inchikey": "DGMOBVGABMBZSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO/c1-3(2)4(5)6/h3H,1-2H3", "smiles": "CC(C)C(Cl)=O"}, {"compound_id": 3440913, "pref_name": "ETHYL 1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENECARBAMATE", "inchikey": "JHIRVXUMDQGXLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClN4O2/c1-2-19-12(18)16-11-14-5-6-17(11)8-9-3-4-10(13)15-7-9/h3-4,7H,2,5-6,8H2,1H3,(H,14,16,18)", "smiles": "CCOC(=O)\\N=C\\1/NCCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3460028, "pref_name": "(S)-N,N-DIETHYL-2-((4AR,4BS,6AS,7R,9AS,9BS,11AR)-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-7-YL)PROPANAMIDE", "inchikey": "AMMUGGRFIMMQNM-UVWHGAFSSA-N", "inchi": "InChI=1S/C26H44N2O2/c1-7-28(8-2)24(30)17(3)19-10-11-20-18-9-12-22-26(5,16-14-23(29)27(22)6)21(18)13-15-25(19,20)4/h17-22H,7-16H2,1-6H3/t17?,18-,19+,20-,21-,22+,25+,26+/m0/s1", "smiles": "CCN(CC)C(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3229965, "pref_name": "TETRAKIS(DIETHYLDITHIOCARBAMATO-S,S')TELLURIUM", "inchikey": "DADTZHAWDPZVFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H40N4S8Te/c1-9-21(10-2)17(25)29-33(30-18(26)22(11-3)12-4,31-19(27)23(13-5)14-6)32-20(28)24(15-7)16-8/h9-16H2,1-8H3", "smiles": "CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC"}, {"compound_id": 3196107, "pref_name": "2,2-DICHLORO-1,3-BENZODIOXOLE", "inchikey": "NMNKOUVBELKKTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O2/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4H", "smiles": "ClC1(Cl)OC2=CC=CC=C2O1"}, {"compound_id": 3242174, "pref_name": "3-BUTEN-2-ONE, 4-(4-HYDROXYPHENYL)-", "inchikey": "OCNIKEFATSKIBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3/b3-2+", "smiles": "CC(=O)/C=C/c1ccc(O)cc1"}, {"compound_id": 3450022, "pref_name": "N-3-[4-(4-MORPHOLINO)BENZOTRIFLUORIDE]-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "UCTITYOVSAKAAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17F3N2O3S/c19-18(20,21)11-1-4-15(23-5-7-26-8-6-23)14(9-11)22-17(27)13-3-2-12(24)10-16(13)25/h1-4,9-10,24-25H,5-8H2,(H,22,27)", "smiles": "Oc1ccc(C(=S)Nc2cc(ccc2N3CCOCC3)C(F)(F)F)c(O)c1"}, {"compound_id": 3225156, "pref_name": "BIS(2-HYDROXYETHYL)AMMONIUM PERFLUOROOCTANESULFONIC ACID", "inchikey": "OHPZNXYJAZBDSJ-UHFFFAOYSA-N", "inchi": 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"pref_name": "(Z)-4-CHLORO-2-METHYL-N-(OXAZOLIDIN-2-YLIDENE)ANILINE", "inchikey": "ZXWNMFHIJSJMKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2O/c1-7-6-8(11)2-3-9(7)13-10-12-4-5-14-10/h2-3,6H,4-5H2,1H3,(H,12,13)", "smiles": "Cc1cc(Cl)ccc1\\N=C/2\\NCCO2"}, {"compound_id": 3444677, "pref_name": "4-(4-CHLORO-2-BUTYNYLTHIO)-3-METHYLTHIOQUINOLINE", "inchikey": "IBADPBRNVCZFED-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNS2/c1-17-13-10-16-12-7-3-2-6-11(12)14(13)18-9-5-4-8-15/h2-3,6-7,10H,8-9H2,1H3", "smiles": "CSc1cnc2ccccc2c1SCC#CCCl"}, {"compound_id": 3241443, "pref_name": "2,4-DIAMINO-5-CYANO-6-BROMOPYRIDINE", "inchikey": "NKXPRYBNUGINBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrN4/c7-6-3(2-8)4(9)1-5(10)11-6/h1H,(H4,9,10,11)", "smiles": "Nc1nc(Br)c(C#N)c(N)c1"}, {"compound_id": 3199133, "pref_name": "2-(3,4-BIS(HYDROXYMETHOXY)PHENYL)-3-((6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-7-(HYDROXYMETHOXY)-4H-1-BENZOPYRAN-4-ONE", "inchikey": "APVLIPANISQUKE-YYWMDQEHSA-N", "inchi": "InChI=1S/C30H36O19/c1-11-20(35)23(38)25(40)29(46-11)42-7-18-21(36)24(39)26(41)30(48-18)49-28-22(37)19-14(34)5-13(43-8-31)6-17(19)47-27(28)12-2-3-15(44-9-32)16(4-12)45-10-33/h2-6,11,18,20-21,23-26,29-36,38-41H,7-10H2,1H3/t11-,18+,20-,21-,23-,24-,25-,26-,29-,30-/m1/s1", "smiles": "CC1OC(OCC2OC(Oc3c(oc4cc(OCO)cc(O)c4c3=O)c3cc(OCO)c(OCO)cc3)C(O)C(O)C2O)C(O)C(O)C1O"}, {"compound_id": 3257212, "pref_name": "[D-ASP3]MC-YR", "inchikey": "QZMBFAWAEGLVMI-XAIZWMDNSA-N", "inchi": "InChI=1S/C51H70N10O13/c1-28(24-29(2)41(74-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(65)58-38(49(70)71)21-22-43(64)61(6)32(5)46(67)55-31(4)45(66)59-39(25-34-16-18-35(62)19-17-34)48(69)60-40(50(72)73)27-42(63)56-37(47(68)57-36)14-11-23-54-51(52)53/h8-10,12-13,15-20,24,29-31,36-41,62H,5,11,14,21-23,25-27H2,1-4,6-7H3,(H,55,67)(H,56,63)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3243290, "pref_name": "7,7A-EPOXYTETRAHYDRO-1,1,2,3,3-PENTAMETHYLINDAN-4(3AH)-ONE", "inchikey": "BWLNXEZTYZEVLK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-8-12(2,3)11-9(15)6-7-10-14(11,16-10)13(8,4)5/h8,10-11H,6-7H2,1-5H3", "smiles": "O=C1CCC2OC23C1C(C)(C)C(C)C3(C)C"}, {"compound_id": 3439541, "pref_name": "4-(1-ADAMANTYLTHIO)-2-PHENYLPYRIDINE", "inchikey": "RDNZAPGXZBBXIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NS/c1-2-4-18(5-3-1)20-11-19(6-7-22-20)23-21-12-15-8-16(13-21)10-17(9-15)14-21/h1-7,11,15-17H,8-10,12-14H2", "smiles": "C1C2CC3CC1CC(C3)(C2)Sc4ccnc(c4)c5ccccc5"}, {"compound_id": 3427332, "pref_name": "L-749372", "inchikey": "JKCIKWIXDFDPQX-FQEVSTJZSA-N", "inchi": 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"[H+].[Cr-3].CC1=NN(C(=O)[C-]1N=NC1=C([O-])C=C(C=C1)[N+]([O-])=O)C1=CC=CC=C1.CC1=NN(C(=O)[C-]1N=NC1=C([O-])C=C(C=C1)[N+]([O-])=O)C1=CC=CC=C1"}, {"compound_id": 3453172, "pref_name": "N-(3-AMINO-2-HYDROXYPROPYLBENZENESULFONAMIDE", "inchikey": "NLHOVGCTUQNSSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3S/c10-6-8(12)7-11-15(13,14)9-4-2-1-3-5-9/h1-5,8,11-12H,6-7,10H2", "smiles": "NCC(O)CNS(=O)(=O)c1ccccc1"}, {"compound_id": 3204226, "pref_name": "PHENYLTHILONE", "inchikey": "IJCATHLRDWDKAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2S/c1-2-12(9-6-4-3-5-7-9)11(15)13-10(14)8-16-12/h3-7H,2,8H2,1H3,(H,13,14,15)", "smiles": "CCC1(SCC(=O)NC1=O)c2ccccc2"}, {"compound_id": 3441813, "pref_name": "2-CHLORO-N-(4-CHLORO-2-(2-(2,5-DIMETHOXYBENZYLIDENE)HYDRAZINECARBONYL)-6-METHYLPHENYL)NICOTINAMIDE", "inchikey": "FSLJAGCPYUHTQV-PPDIBHTLSA-N", "inchi": "InChI=1S/C23H20Cl2N4O4/c1-13-9-15(24)11-18(20(13)28-22(30)17-5-4-8-26-21(17)25)23(31)29-27-12-14-10-16(32-2)6-7-19(14)33-3/h4-12H,1-3H3,(H,28,30)(H,29,31)/b27-12-", "smiles": "COc1ccc(OC)c(\\C=N/NC(=O)c2cc(Cl)cc(C)c2NC(=O)c3cccnc3Cl)c1"}, {"compound_id": 3453100, "pref_name": "4-[4-(DIPHENYLMETHYL)PIPERZIN-1-YL]METHYL-2-[2-(3-METHYLPHENOXYMETHYL)PHENYL]-[1,3]-THIAZOLE", "inchikey": "NTKREJLOZQPCEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H35N3OS/c1-27-11-10-17-32(23-27)39-25-30-16-8-9-18-33(30)35-36-31(26-40-35)24-37-19-21-38(22-20-37)34(28-12-4-2-5-13-28)29-14-6-3-7-15-29/h2-18,23,26,34H,19-22,24-25H2,1H3", "smiles": "Cc1cccc(OCc2ccccc2c3nc(CN4CCN(CC4)C(c5ccccc5)c6ccccc6)cs3)c1"}, {"compound_id": 3253641, "pref_name": "SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 6'-[ETHYL(3-METHYLBUTYL)AMINO]-3'-METHYL-2'-(PHENYLAMINO)-", "inchikey": "HUSIBQLZEMMTCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34N2O3/c1-5-36(18-17-22(2)3)25-15-16-28-32(20-25)38-31-19-23(4)30(35-24-11-7-6-8-12-24)21-29(31)34(28)27-14-10-9-13-26(27)33(37)39-34/h6-16,19-22,35H,5,17-18H2,1-4H3", "smiles": "CCN(CCC(C)C)c1ccc2c(Oc3cc(C)c(Nc4ccccc4)cc3C22OC(=O)c3ccccc23)c1"}, {"compound_id": 3252925, "pref_name": "KALMITOXIN III", "inchikey": "KXLBNQTUONJRNV-PMXXCYMTSA-N", "inchi": "InChI=1S/C22H36O8/c1-10(23)30-17-16(26)21-9-19(4,27)11(15(21)25)6-7-12(21)20(5,28)13-8-14(24)18(2,3)22(13,17)29/h11-17,24-29H,6-9H2,1-5H3/t11-,12+,13+,14+,15-,16-,17-,19-,20-,21-,22+/m1/s1", "smiles": "CC(=O)O[C@@H]1[C@H]([C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O)O"}, {"compound_id": 3247122, "pref_name": "5-METHYLCHRYSENE", "inchikey": "GOHBXWHNJHENRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14/c1-13-12-15-7-3-4-8-16(15)18-11-10-14-6-2-5-9-17(14)19(13)18/h2-12H,1H3", "smiles": "CC1=CC2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2"}, {"compound_id": 3202020, "pref_name": "1-VINYLPENTYL ACETATE", "inchikey": "SIOVHXRHPCJGFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-4-6-7-9(5-2)11-8(3)10/h5,9H,2,4,6-7H2,1,3H3", "smiles": "O=C(OC(C=C)CCCC)C"}, {"compound_id": 3430322, "pref_name": "6-CHLORO-5-METHYL-N-(4-METHYLBENZYL)-2-(4-(METHYLSULFONYL)PHENYL)PYRIMIDIN-4-AMINE ", "inchikey": "CPWSVKDSMILXBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3O2S/c1-13-4-6-15(7-5-13)12-22-19-14(2)18(21)23-20(24-19)16-8-10-17(11-9-16)27(3,25)26/h4-11H,12H2,1-3H3,(H,22,23,24)", "smiles": "Cc1ccc(CNc2nc(nc(Cl)c2C)c3ccc(cc3)S(=O)(=O)C)cc1"}, {"compound_id": 3250184, "pref_name": "3-METHYL-1-PENTYN-3-OL", "inchikey": "QXLPXWSKPNOQLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3", "smiles": "CCC(C)(O)C#C"}, {"compound_id": 3230745, "pref_name": "5-BROMO-2'-DEOXYURIDINE", "inchikey": "WOVKYSAHUYNSMH-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6-,7+/m0/s1", "smiles": "OCC1OC(CC1O)n1cc(Br)c(=O)[nH]c1=O"}, {"compound_id": 3260471, "pref_name": "[6R-[6A,7\u00df(Z)]]-7-[2-FURYL(METHOXYIMINO)ACETAMIDO]-3-(HYDROXYMETHYL)-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "OUSLHGWWWMRAIG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15N3O7S/c1-24-17-9(8-3-2-4-25-8)12(20)16-10-13(21)18-11(15(22)23)7(5-19)6-26-14(10)18/h2-4,10,14,19H,5-6H2,1H3,(H,16,20)(H,22,23)", "smiles": "O=C(O)C1=C(CO)CSC2N1C(=O)C2NC(=O)C(=NOC)C=3OC=CC3"}, {"compound_id": 3221467, "pref_name": "METHANOL", "inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3", "smiles": "CO"}, {"compound_id": 3458288, "pref_name": "1-(2-FLUORO-4-METHOXYPHENYL)-3-(2,4,6-TRIMETHOXYPHENYL)-PROP-2-ENE-1-ONE", "inchikey": "JABRATFUYXMHON-BQYQJAHWSA-N", "inchi": "InChI=1S/C19H19FO5/c1-22-12-5-6-14(16(20)9-12)17(21)8-7-15-18(24-3)10-13(23-2)11-19(15)25-4/h5-11H,1-4H3/b8-7+", "smiles": "COc1ccc(C(=O)\\C=C\\c2c(OC)cc(OC)cc2OC)c(F)c1"}, {"compound_id": 3242748, "pref_name": "SODIUM 4-[[4-[BENZYL(ETHYL)AMINO]PHENYL]AZO]-2,5-DICHLOROBENZENESULPHONATE", "inchikey": "QVSLNIURVCPVKS-UHFFFAOYSA-M", "inchi": "InChI=1/C21H19Cl2N3O3S.Na/c1-2-26(14-15-6-4-3-5-7-15)17-10-8-16(9-11-17)24-25-20-12-19(23)21(13-18(20)22)30(27,28)29;/h3-13H,2,14H2,1H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=C(Cl)C(N=NC2=CC=C(C=C2)N(CC=3C=CC=CC3)CC)=CC1Cl"}, {"compound_id": 3237537, "pref_name": "BISPHENOL A DIPHENYL PHOSPHATE", "inchikey": "GDEKAVXCVVCMKK-UHFFFAOYSA-N", "smiles": "CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4"}, {"compound_id": 3196998, "pref_name": "3,4-DICHLORO-5-ISOTHIAZOLECARBOXYLIC ACID", "inchikey": "HQZKNCJWLIWCSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HCl2NO2S/c5-1-2(4(8)9)10-7-3(1)6/h(H,8,9)", "smiles": "OC(=O)c1snc(Cl)c1Cl"}, {"compound_id": 3195243, "pref_name": "FCPA", "inchikey": "VXVIICNFYDEOJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-4H,5H2,(H,12,13)", "smiles": "OC(=O)COc1c(C=O)cc(Cl)cc1"}, {"compound_id": 3451680, "pref_name": "16-[3-{3-(IMIDAZOL-1-YL)PROPOXY}BENZYLIDENE]-17-OXO-5-ANDROSTEN-3BETA-OL", "inchikey": "OJNHHIHBTHPWFG-CSQSKVLJSA-N", "inchi": "InChI=1S/C32H40N2O3/c1-31-11-9-25(35)20-24(31)7-8-27-28(31)10-12-32(2)29(27)19-23(30(32)36)17-22-5-3-6-26(18-22)37-16-4-14-34-15-13-33-21-34/h3,5-7,13,15,17-18,21,25,27-29,35H,4,8-12,14,16,19-20H2,1-2H3/b23-17+/t25-,27+,28-,29-,31-,32-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C\\C(=C/c5cccc(OCCCn6ccnc6)c5)\\C2=O"}, {"compound_id": 3212291, "pref_name": "METHALLENESTRIL", "inchikey": "KHLJKRBMZVNZOC-UHFFFAOYNA-N", "inchi": "InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/t16-/m1/s1", "smiles": "CCC(c1cc2ccc(OC)cc2cc1)C(C)(C)C(=O)O"}, {"compound_id": 3448701, "pref_name": "1-ETHYL-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOLE", "inchikey": "YCJYZUKUIGPUHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2/c1-4-13-7-12-10-5-8(2)9(3)6-11(10)13/h5-7H,4H2,1-3H3", "smiles": "CCn1cnc2cc(C)c(C)cc12"}, {"compound_id": 3261026, "pref_name": "5-NITRO-N-PHENYLPYRIDIN-2-AMINE", "inchikey": "NIPKIXLTWQXXEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N3O2/c15-14(16)10-6-7-11(12-8-10)13-9-4-2-1-3-5-9/h1-8H,(H,12,13)", "smiles": "[O-][N+](=O)c1cnc(Nc2ccccc2)cc1"}, {"compound_id": 3245107, "pref_name": "[D-LEU1,ADMADDA5]MC\u2010LR ", "inchikey": "AZENLJLWZGXBHX-IPELLMHFSA-N", "inchi": "InChI=1S/C53H80N10O13/c1-28(2)24-40-49(70)61-41(25-29(3)4)50(71)62-44(52(74)75)33(8)46(67)58-38(18-15-23-56-53(54)55)48(69)57-37(20-19-30(5)26-31(6)42(76-35(10)64)27-36-16-13-12-14-17-36)32(7)45(66)59-39(51(72)73)21-22-43(65)63(11)34(9)47(68)60-40/h12-14,16-17,19-20,26,28-29,31-33,37-42,44H,9,15,18,21-25,27H2,1-8,10-11H3,(H,57,69)(H,58,67)(H,59,66)(H,60,68)(H,61,70)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b20-19+,30-26+/t31-,32-,33-,37-,38-,39+,40+,41-,42-,44+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC(C)=O)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3433843, "pref_name": "CADUSAFOS", "inchikey": "KXRPCFINVWWFHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3", "smiles": "CCOP(=O)(SC(C)CC)SC(C)CC"}, {"compound_id": 3240419, "pref_name": "DISODIUM 1,5-DIBENZAMIDOANTHRACENE-9,10-DIYL BIS(SULPHATE)", "inchikey": "MDKGQPXOGWXWNG-UHFFFAOYSA-L", "inchi": "InChI=1/C28H20N2O10S2.2Na/c31-27(17-9-3-1-4-10-17)29-21-15-7-13-19-23(21)25(39-41(33,34)35)20-14-8-16-22(24(20)26(19)40-42(36,37)38)30-28(32)18-11-5-2-6-12-18;;/h1-16H,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=CC=2C(OS(=O)(=O)[O-])=C3C(=CC=CC3=C(OS(=O)(=O)[O-])C12)NC(=O)C=4C=CC=CC4)C=5C=CC=CC5"}, {"compound_id": 3458074, "pref_name": "(E)-2-(3-(3-HYDROXYPHENYL)ACRYLOYL)-3HBENZO[F]CHROMEN-3-ONE", "inchikey": "BXKIGVHUKPFUCL-CSKARUKUSA-N", "inchi": "InChI=1S/C22H14O4/c23-16-6-3-4-14(12-16)8-10-20(24)19-13-18-17-7-2-1-5-15(17)9-11-21(18)26-22(19)25/h1-13,23H/b10-8+", "smiles": "Oc1cccc(\\C=C\\C(=O)C2=Cc3c(OC2=O)ccc4ccccc34)c1"}, {"compound_id": 3457130, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(4-(2,2,2-TRIFLUOROETHOXY)PHENOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UDUZEPPJXANJDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClF3N3O3/c1-3-18-19(23)20(29(2)28-18)21(30)27-12-14-4-6-16(7-5-14)32-17-10-8-15(9-11-17)31-13-22(24,25)26/h4-11H,3,12-13H2,1-2H3,(H,27,30)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(OCC(F)(F)F)cc3)cc2)c1Cl"}, {"compound_id": 3447559, "pref_name": "2-(2-CHLOROACETAMIDO)-N-(4-ETHYLPHENYL)-3-(FURAN-2-YL)PROPANAMIDE", "inchikey": "QNOOTQAJIFJIDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2O3/c1-2-12-5-7-13(8-6-12)19-17(22)15(20-16(21)11-18)10-14-4-3-9-23-14/h3-9,15H,2,10-11H2,1H3,(H,19,22)(H,20,21)", "smiles": "CCc1ccc(NC(=O)C(Cc2occc2)NC(=O)CCl)cc1"}, {"compound_id": 3259017, "pref_name": "1,3,4-OXADIAZOLE, 2-[1,1'-BIPHENYL]-4-YL-5-PHENYL-", "inchikey": "WMAXWOOEPJQXEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O/c1-3-7-15(8-4-1)16-11-13-18(14-12-16)20-22-21-19(23-20)17-9-5-2-6-10-17/h1-14H", "smiles": "o1c(nnc1c1ccc(cc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3244022, "pref_name": "CLOFENTEZINE", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H", "smiles": "Clc1ccccc1-c1nnc(nn1)-c1ccccc1Cl"}, {"compound_id": 3456019, "pref_name": "2-(N-(4,6-BIS(METHYLTHIO)PYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N,N-DIMETHYLNICOTINAMIDE", "inchikey": "DLHIFXARXVVRAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N6O4S3/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)", "smiles": "CSc1cc(SC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1"}, {"compound_id": 3257145, "pref_name": "2-BUTYL-5,6-DIHYDRO-3-METHYLPYRAZINE", "inchikey": "PATGXOSMIGXGKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2/c1-3-4-5-9-8(2)10-6-7-11-9/h3-7H2,1-2H3", "smiles": "CCCCC1=NCCN=C1C"}, {"compound_id": 2125668, "pref_name": "ABT-384", "inchikey": "CLHMYBJIOZXCEX-QIGVQZHLSA-N", "inchi": "InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)/t15?,16?,17?,20-,24?", "smiles": "CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1"}, {"compound_id": 3429761, "pref_name": "(1-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)PIPERIDIN-4-YL)METHANAMINE ", "inchikey": "CZLPVTHTAMFNKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24BrClN2O/c21-18-3-6-20(25-14-16-1-4-19(22)5-2-16)17(11-18)13-24-9-7-15(12-23)8-10-24/h1-6,11,15H,7-10,12-14,23H2", "smiles": "NCC1CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1"}, {"compound_id": 3456948, "pref_name": "N-(1,1-DIMETHYL-PROP-2-YNYL)-4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "AGNCGMPRFSAYCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O3S/c1-7-18(3,4)20-17(21)16-15(19-11(2)24-16)12-8-9-13(22-5)14(10-12)23-6/h1,8-10H,2-6H3,(H,20,21)", "smiles": "COc1ccc(cc1OC)c2nc(C)sc2C(=O)NC(C)(C)C#C"}, {"compound_id": 3444400, "pref_name": "(3R,4S)-7-ACETYL-8-HYDROXY-3,4,5-TRIMETHYL-3H-ISOCHROMEN-6(4H)-ONE", "inchikey": "GGTDJARUNRMSJZ-HZGVNTEJSA-N", "inchi": "InChI=1S/C14H16O4/c1-6-9(4)18-5-10-11(6)7(2)13(16)12(8(3)15)14(10)17/h5-6,9,17H,1-4H3/t6-,9-/m1/s1", "smiles": "C[C@H]1OC=C2C(=C(C(=O)C)C(=O)C(=C2[C@@H]1C)C)O"}, {"compound_id": 3253392, "pref_name": "N-ACETYLTYRAMINE", "inchikey": "ATDWJOOPFDQZNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12)", "smiles": "CC(=O)NCCC1=CC=C(C=C1)O"}, {"compound_id": 3214601, "pref_name": "4-FLUOROPHENOXYACETIC ACID", "inchikey": "ZBIULCVFFJJYTN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "O=C(O)COC1=CC=C(F)C=C1"}, {"compound_id": 3445731, "pref_name": "(S)-3-(3-CHLORO-4-METHYLPHENYL)-1-(2-HYDROXYBENZYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "KILHXADCRMKIPO-GPDNFFQDSA-N", "inchi": "InChI=1S/C26H29ClN2O7/c1-14-9-10-16(11-17(14)27)29-20(31)12-18(28(25(29)32)13-15-7-5-6-8-19(15)30)21-22(33-4)23-24(34-21)36-26(2,3)35-23/h5-11,18,21-24,30H,12-13H2,1-4H3/t18-,21+,22-,23+,24+/m0/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(C(=O)N3Cc4ccccc4O)c5ccc(C)c(Cl)c5"}, {"compound_id": 2123141, "pref_name": "BARICITINIB", "inchikey": "XUZMWHLSFXCVMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)", "smiles": "CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1"}, {"compound_id": 3433400, "pref_name": "4-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]BUTYRIC ACID BUTYL ESTER", "inchikey": "QRVVDPSDHOYZBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32ClN5O4/c1-4-6-12-31-20(28)8-7-11-25-15-18(27(29)30)21(24(3)16-25)26(5-2)14-17-9-10-19(22)23-13-17/h9-10,13H,4-8,11-12,14-16H2,1-3H3", "smiles": "CCCCOC(=O)CCCN1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2"}, {"compound_id": 3259937, "pref_name": "3-CYCLOHEXENE-1-CARBONITRILE, 2,4-DIMETHYL-", "inchikey": "NJHNAANHFUISPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-7-3-4-9(6-10)8(2)5-7/h5,8-9H,3-4H2,1-2H3", "smiles": "CC1C=C(C)CCC1C#N"}, {"compound_id": 3258884, "pref_name": "4-[(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YLIDENE)METHYL]-2,4-DIHYDRO-5-METHYL-3H-PYRAZOL-3-ONE", "inchikey": "KFJWIWSFLYGDFY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10N4O2/c1-4-6(8(14)12-10-4)3-7-5(2)11-13-9(7)15/h3,6H,1-2H3,(H,12,14)(H,13,15)", "smiles": "O=C1NN=C(C1=CC2C(=O)NN=C2C)C"}, {"compound_id": 3240583, "pref_name": "ACETAMIDE, 2-[(4-METHYLPHENYL)SULFONYL]-", "inchikey": "ACGVKXZPAUDGMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)", "smiles": "Cc1ccc(cc1)S(=O)(=O)CC(=O)N"}, {"compound_id": 3252232, "pref_name": "THURINGIENSIN", "inchikey": "OTLLEIBWKHEHGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N5O19P/c23-17-7-18(25-3-24-17)27(4-26-7)19-10(31)8(29)6(43-19)2-42-14-5(1-28)44-22(11(32)9(14)30)45-16(21(37)38)12(33)15(13(34)20(35)36)46-47(39,40)41/h3-6,8-16,19,22,28-34H,1-2H2,(H,35,36)(H,37,38)(H2,23,24,25)(H2,39,40,41)", "smiles": "Nc1ncnc2n(cnc12)C3OC(COC4C(O)C(O)C(OC4CO)OC(C(O)C(O[P](O)(O)=O)C(O)C(O)=O)C(O)=O)C(O)C3O"}, {"compound_id": 3202083, "pref_name": "PENTADECAN-8-OL", "inchikey": "AXCJQGZCVXCVAG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3", "smiles": "OC(CCCCCCC)CCCCCCC"}, {"compound_id": 3194964, "pref_name": "\u00df-OXO-&LT", "inchikey": "JCGNDDUYTRNOFT-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4O3/c5-3-1-4(6)7-2-3/h1-2H2", "smiles": "O=C1OCC(=O)C1"}, {"compound_id": 3214515, "pref_name": "4-NITROHIPPURIC ACID", "inchikey": "XCMUCRMMVDSVEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)", "smiles": "OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3448597, "pref_name": "RAC-2-(3-(TRIFLUOROMETHYL)BENZYL)MORPHOLIN-3-ONE", "inchikey": "GHWIUWGXKLEDFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12F3NO2/c13-12(14,15)9-3-1-2-8(6-9)7-10-11(17)16-4-5-18-10/h1-3,6,10H,4-5,7H2,(H,16,17)", "smiles": "FC(F)(F)c1cccc(CC2OCCNC2=O)c1"}, {"compound_id": 3249361, "pref_name": "N-PHENYL-3-(TRIFLUOROMETHYL)ANILINE", "inchikey": "WJCRAVDPIMWFPG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10F3N/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-9,17H", "smiles": "FC(F)(F)C=1C=CC=C(C1)NC=2C=CC=CC2"}, {"compound_id": 2324799, "pref_name": "BI 639667", "inchikey": "PXQATVYJKMMHAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29)", "smiles": "CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1"}, {"compound_id": 3217594, "pref_name": "BEZ-M", "inchikey": "KDYYGGKDZBRIIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)", "smiles": "CC(C(OC)=O)(OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1)C"}, {"compound_id": 3202442, "pref_name": "DISODIUM 8-[[5-[(2-BROMO-1-OXOALLYL)AMINO]-2-SULPHONATOPHENYL]AZO]-1-[(2-CHLOROPHENYL)AMINO]-9-HYDROXY-2-METHYL-1H-NAPHTH[1,2-D]IMIDAZOLE-7-SULPHONATE", "inchikey": "JTANQVPWCXDKLE-UHFFFAOYSA-L", "inchi": "InChI=1/C27H20BrClN6O8S2.2Na/c1-13(28)27(37)31-16-8-10-21(44(38,39)40)20(12-16)32-33-24-22(45(41,42)43)11-15-7-9-19-25(23(15)26(24)36)35(14(2)30-19)34-18-6-4-3-5-17(18)29;;/h3-12,34,36H,1H2,2H3,(H,31,37)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C(N=NC=2C(O)=C3C(C=CC=4N=C(N(NC=5C=CC=CC5Cl)C43)C)=CC2S(=O)(=O)[O-])=C1)S(=O)(=O)[O-])C(Br)=C"}, {"compound_id": 2123579, "pref_name": "DALFAMPRIDINE", "inchikey": "NUKYPUAOHBNCPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)", "smiles": "Nc1ccncc1"}, {"compound_id": 3213438, "pref_name": "THIAMETHOXAM", "inchikey": "NWWZPOKUUAIXIW-DHZHZOJOSA-N", "inchi": "InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+", "smiles": "CN1COCN(Cc2cnc(Cl)s2)C1=N[N+]([O-])=O"}, {"compound_id": 3194835, "pref_name": "BENZYL OCTYL ADIPATE", "inchikey": "DECACTMEFWAFRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32O4/c1-2-3-4-5-6-12-17-24-20(22)15-10-11-16-21(23)25-18-19-13-8-7-9-14-19/h7-9,13-14H,2-6,10-12,15-18H2,1H3", "smiles": "CCCCCCCCOC(=O)CCCCC(=O)OCC1=CC=CC=C1"}, {"compound_id": 3196849, "pref_name": "SODIUM 2-(ISOOCTYLOXY)-1-[(ISOOCTYLOXY)METHYL]ETHYL SULPHATE", "inchikey": "NNUOVFPDJSYOGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H40O6S/c1-17(2)11-7-5-9-13-23-15-19(25-26(20,21)22)16-24-14-10-6-8-12-18(3)4/h17-19H,5-16H2,1-4H3,(H,20,21,22)", "smiles": "[Na+].CC(C)CCCCCOCC(COCCCCCC(C)C)O[S]([O-])(=O)=O"}, {"compound_id": 3443455, "pref_name": "(E)-ETHYL 3-(2-(2-(3-PHENYLPROPYLTHIO)ACETAMIDO)-4-STYRYLTHIAZOL-5-YL)PROPANOATE", "inchikey": "QFBBEYNZPUTUKF-FOCLMDBBSA-N", "inchi": "InChI=1S/C27H30N2O3S2/c1-2-32-26(31)18-17-24-23(16-15-22-12-7-4-8-13-22)28-27(34-24)29-25(30)20-33-19-9-14-21-10-5-3-6-11-21/h3-8,10-13,15-16H,2,9,14,17-20H2,1H3,(H,28,29,30)/b16-15+", "smiles": "CCOC(=O)CCc1sc(NC(=O)CSCCCc2ccccc2)nc1\\C=C\\c3ccccc3"}, {"compound_id": 3252670, "pref_name": "DIMETHYLVINYLPYRIDINE", "inchikey": "DZSTWBUQYOAZRZ-FPYGCLRLSA-N", "inchi": "InChI=1/C9H11N/c1-3-8(2)9-6-4-5-7-10-9/h3-7H,1-2H3", "smiles": "N=1C=CC=CC1C(=CC)C"}, {"compound_id": 2320862, "pref_name": "BILIRUBIN", "inchikey": "BPYKTIZUTYGOLE-IFADSCNNSA-N", "inchi": "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-", "smiles": "C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O"}, {"compound_id": 3454170, "pref_name": "N-((4-TERT-BUTYLPYRIDIN-3-YL)METHYL)-4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WGIJWOGHQQBRQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O/c1-6-13-14(18)15(22(5)21-13)16(23)20-10-11-9-19-8-7-12(11)17(2,3)4/h7-9H,6,10H2,1-5H3,(H,20,23)", "smiles": "CCc1nn(C)c(C(=O)NCc2cnccc2C(C)(C)C)c1Cl"}, {"compound_id": 3234937, "pref_name": "3-NITROBENZOIC ACID", "inchikey": "AFPHTEQTJZKQAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)", "smiles": "OC(=O)c1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3237563, "pref_name": "2-BENZYLAZIRIDINE", "inchikey": "LKQAJXTWYDNYHK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11N/c1-2-4-8(5-3-1)6-9-7-10-9/h1-5,9-10H,6-7H2", "smiles": "C=1C=CC(=CC1)CC2NC2"}, {"compound_id": 3443137, "pref_name": "ETHYL 4-(4-(3-(2-FLUORO-6-METHYLPHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "VXQQIFIVLPBHQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN4O2S2/c1-4-29-20(28)17-13(3)24-21(30)27-19(17)14-8-10-15(11-9-14)25-22(31)26-18-12(2)6-5-7-16(18)23/h5-11,19H,4H2,1-3H3,(H2,24,27,30)(H2,25,26,31)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3c(C)cccc3F)cc2"}, {"compound_id": 3193495, "pref_name": "2-HEPTANOL, 6-METHYL-, 2-ACETATE", "inchikey": "JNRDWRMJYGDQQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)12-10(4)11/h8-9H,5-7H2,1-4H3", "smiles": "CC(C)CCCC(C)OC(C)=O"}, {"compound_id": 3208181, "pref_name": "2,4-NONADIEN-1-OL", "inchikey": "NCPWFIVLKCFWSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-8,10H,2-4,9H2,1H3/b6-5+,8-7+", "smiles": "CCCC/C=C/C=C/CO"}, {"compound_id": 3255276, "pref_name": "(20R)-18,20-EPOXY-N,N-DIMETHYL-5A-PREGNAN-3\u00df-AMINE", "inchikey": "GLSMSQKWWVUERQ-SVSIOWIPSA-N", "inchi": "InChI=1/C23H39NO/c1-15-19-7-8-21-18-6-5-16-13-17(24(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-25-15/h15-21H,5-14H2,1-4H3", "smiles": "O1CC23CCC4C(CCC5CC(N(C)C)CCC54C)C3CCC2C1C"}, {"compound_id": 3218156, "pref_name": "3,3'-SULPHONYLDIANILINE", "inchikey": "LJGHYPLBDBRCRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2", "smiles": "Nc1cccc(c1)S(=O)(=O)c1cccc(N)c1"}, {"compound_id": 3196426, "pref_name": "ISOPROPYL 3-AMINO-4-METHYLBENZOATE", "inchikey": "NQIWSFLRVNIRJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-7(2)14-11(13)9-5-4-8(3)10(12)6-9/h4-7H,12H2,1-3H3", "smiles": "CC(C)OC(=O)c1cc(N)c(C)cc1"}, {"compound_id": 3446789, "pref_name": "ETHYL N,N'-SULFONYL-BIS[2-(4-PHENOXYPHENOXY)ETHYL CARBAMATE]", "inchikey": "VOKRZIMPSUHDSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H36N2O10S/c1-3-41-33(37)35(23-25-43-27-15-19-31(20-16-27)45-29-11-7-5-8-12-29)47(39,40)36(34(38)42-4-2)24-26-44-28-17-21-32(22-18-28)46-30-13-9-6-10-14-30/h5-22H,3-4,23-26H2,1-2H3", "smiles": "CCOC(=O)N(CCOc1ccc(Oc2ccccc2)cc1)S(=O)(=O)N(CCOc3ccc(Oc4ccccc4)cc3)C(=O)OCC"}, {"compound_id": 3460029, "pref_name": "(R)-N,N-DIETHYL-4-((4AR,4BS,6AR,7R,9AS,9BS,11AR)-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-7-YL)PENTANAMIDE", "inchikey": "BTKBEJLAMADJOP-PTNQMAHPSA-N", "inchi": "InChI=1S/C28H48N2O2/c1-7-30(8-2)26(32)14-9-19(3)21-11-12-22-20-10-13-24-28(5,18-16-25(31)29(24)6)23(20)15-17-27(21,22)4/h19-24H,7-18H2,1-6H3/t19?,20-,21+,22-,23-,24+,27+,28+/m0/s1", "smiles": "CCN(CC)C(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3247324, "pref_name": "3-O-METHOXYESTRADIOL", "inchikey": "MMKYSUOJWFKECQ-SSTWWWIQSA-N", "inchi": "InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)O)OC)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3230871, "pref_name": "DIISOBUTYL PHTHALATE", "inchikey": "MGWAVDBGNNKXQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3", "smiles": "CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C"}, {"compound_id": 3226088, "pref_name": "2,2,2-TRIFLUORO-N'-(3,4,5,6-TETRAHYDROPYRAZIN-2-YL)ACETOHYDRAZIDE", "inchikey": "RKIDLJBEMIARHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9F3N4O/c7-6(8,9)5(14)13-12-4-3-10-1-2-11-4/h10H,1-3H2,(H,11,12)(H,13,14)", "smiles": "FC(F)(F)C(=O)NNC1=NCCNC1"}, {"compound_id": 2318656, "pref_name": "TENIFATECAN", "inchikey": "KRHZRBUSQSYTTP-PTXGIJCNSA-N", "inchi": "InChI=1S/C55H72N2O9/c1-11-39-41-28-38(21-22-45(41)56-49-42(39)30-57-46(49)29-44-43(52(57)60)31-63-53(61)55(44,62)12-2)64-47(58)23-24-48(59)65-50-35(7)36(8)51-40(37(50)9)25-27-54(10,66-51)26-15-20-34(6)19-14-18-33(5)17-13-16-32(3)4/h21-22,28-29,32-34,62H,11-20,23-27,30-31H2,1-10H3/t33-,34-,54-,55+/m1/s1", "smiles": "CCc1c2c(nc3ccc(OC(=O)CCC(=O)Oc4c(C)c(C)c5c(c4C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O5)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC"}, {"compound_id": 2126113, "pref_name": "CALCIUM", "inchikey": "FAQLAUHZSGTTLN-UHFFFAOYSA-N", "inchi": "InChI=1S/Ca.2H", "smiles": "[CaH2]"}, {"compound_id": 3440628, "pref_name": "2-CHLORO-1H-PHENALEN-1-ONE", "inchikey": "IAMVAELQMGLWQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7ClO/c14-11-7-9-5-1-3-8-4-2-6-10(12(8)9)13(11)15/h1-7H", "smiles": "ClC1=Cc2cccc3cccc(C1=O)c23"}, {"compound_id": 3234314, "pref_name": "4,4'-ANISOIN", "inchikey": "LRRQSCPPOIUNGX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15,17H,1-2H3", "smiles": "O=C(C1=CC=C(OC)C=C1)C(O)C2=CC=C(OC)C=C2"}, {"compound_id": 3252235, "pref_name": "CELLULOSE ACETATE PROPIONATE", "inchikey": "DQEFEBPAPFSJLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H54O19.C28H38O19.C12H22O11/c1-9-21(37)45-17-19-29(49-23(39)11-3)31(50-24(40)12-4)34(53-27(43)15-7)36(48-19)55-30-20(18-46-22(38)10-2)47-35(54-28(44)16-8)33(52-26(42)14-6)32(30)51-25(41)13-5;1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33;13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h19-20,29-36H,9-18H2,1-8H3;19-28H,9-10H2,1-8H3;3-20H,1-2H2", "smiles": "CCC(=O)OCC1OC(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC2OC(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C2OC(=O)CC.CC(=O)OCC3OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O.OCC5OC(OC6C(O)C(O)C(O)OC6CO)C(O)C(O)C5O"}, {"compound_id": 2125160, "pref_name": "RIMANTADINE HYDROCHLORIDE", "inchikey": "OZBDFBJXRJWNAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H", "smiles": "CC(N)C12CC3CC(CC(C3)C1)C2.Cl"}, {"compound_id": 2128087, "pref_name": "ROPINIROLE", "inchikey": "UHSKFQJFRQCDBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)", "smiles": "CCCN(CCC)CCc1cccc2c1CC(=O)N2"}, {"compound_id": 3432990, "pref_name": "TYLOPHORINE HYDROIODIDE", "inchikey": "CYEADXKCRNEHJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO4.HI/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;/h9-12,14H,5-8,13H2,1-4H3;1H", "smiles": "I.COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 3431719, "pref_name": "ERUCIC ACID", "inchikey": "DPUOLQHDNGRHBS-KTKRTIGZSA-N", "inchi": "InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-", "smiles": "CCCCCCCC\\C=C/CCCCCCCCCCCC(=O)O"}, {"compound_id": 3246381, "pref_name": "5-HEPTYLRESORCINOL", "inchikey": "QENPJKGENOZEEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10,14-15H,2-7H2,1H3", "smiles": "CCCCCCCc1cc(O)cc(O)c1"}, {"compound_id": 3452474, "pref_name": "6-METHYL-4-(MORPHOLIN-4-YL)-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE", "inchikey": "ZIERGGUBLDLIMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N5O/c1-12-18-15(20-7-9-22-10-8-20)14-11-17-21(16(14)19-12)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3", "smiles": "Cc1nc(N2CCOCC2)c3cnn(c4ccccc4)c3n1"}, {"compound_id": 3222804, "pref_name": "1,2-BENZENEDIAMINE, 4,5-DIMETHYL-", "inchikey": "XSZYBMMYQCYIPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3", "smiles": "Cc1c(C)cc(N)c(N)c1"}, {"compound_id": 3193414, "pref_name": "CLOQUINTOCET-MEXYL", "inchikey": "COYBRKAVBMYYSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3", "smiles": "CCCCCC(C)OC(=O)COC1=C2C(=C(C=C1)Cl)C=CC=N2"}, {"compound_id": 3433858, "pref_name": "1-(2-(4-CHLOROPHENOXY)ACETYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "CAYJWAGZZQPCDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O3/c1-12(2)20-15-5-3-4-6-16(15)21(18(20)23)17(22)11-24-14-9-7-13(19)8-10-14/h3-10H,1,11H2,2H3", "smiles": "CC(=C)N1C(=O)N(C(=O)COc2ccc(Cl)cc2)c3ccccc13"}, {"compound_id": 2125680, "pref_name": "ACETIC ACID", "inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)", "smiles": "CC(=O)O"}, {"compound_id": 2126163, "pref_name": "CC-11006", "inchikey": "ZBXHNCURDISBRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O5/c22-13-7-6-12(16(24)20-13)21-17(25)11-3-1-2-10(14(11)18(21)26)8-19-15(23)9-4-5-9/h1-3,9,12H,4-8H2,(H,19,23)(H,20,22,24)", "smiles": "O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1"}, {"compound_id": 3437936, "pref_name": "N-(2,5-DIETHOXYPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "VJUCRMXGRWDFOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O3S/c1-3-22-14-10-11-16(23-4-2)15(12-14)19-18(24)20-17(21)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H2,19,20,21,24)", "smiles": "CCOc1ccc(OCC)c(NC(=S)NC(=O)c2ccccc2)c1"}, {"compound_id": 3210875, "pref_name": "SODIUM (+)-6-METHOXY-2-NAPHTHYLPROPIONATE", "inchikey": "CDBRNDSHEYLDJV-UHFFFAOYSA-M", "inchi": "InChI=1/C14H14O3.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1", "smiles": "[Na+].COc1ccc2cc(ccc2c1)C(C)C(=O)[O-]"}, {"compound_id": 2321217, "pref_name": "SIREMADLIN", "inchikey": "AGBSXNCBIWWLHD-FQEVSTJZSA-N", "inchi": "InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1", "smiles": "COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1"}, {"compound_id": 3245614, "pref_name": "5-OXOMYRISTIC ACID", "inchikey": "KGKVVLCMDWQMOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-10-13(15)11-9-12-14(16)17/h2-12H2,1H3,(H,16,17)", "smiles": "CCCCCCCCCC(=O)CCCC(=O)O"}, {"compound_id": 3194619, "pref_name": "LAURALKONIUM CHLORIDE", "inchikey": "PONRVFMQIXWVLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H44NO2/c1-4-5-6-7-8-9-10-11-15-18-29(31)27-19-21-28(22-20-27)32-24-23-30(2,3)25-26-16-13-12-14-17-26/h12-14,16-17,19-22H,4-11,15,18,23-25H2,1-3H3/q+1", "smiles": "[Cl-].CCCCCCCCCCCC(=O)c1ccc(OCC[N+](C)(C)Cc2ccccc2)cc1"}, {"compound_id": 3460552, "pref_name": "6-(5-METHYLSULFANYL-[1,3,4]OXADIAZOL-2-YL)-3,4-DIPHENYLTHIENO[2,3-C]PYRIDAZIN-5-OL", "inchikey": "SKKCGKRWHXRLSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N4O2S2/c1-28-21-25-23-19(27-21)18-17(26)15-14(12-8-4-2-5-9-12)16(22-24-20(15)29-18)13-10-6-3-7-11-13/h2-11,26H,1H3", "smiles": "CSc1oc(nn1)c2sc3nnc(c4ccccc4)c(c5ccccc5)c3c2O"}, {"compound_id": 3428495, "pref_name": "(5,7-DIFLUORO-1H-INDOL-2-YL)(4-METHYLPIPERAZIN-1-YL)METHANONE ", "inchikey": "RRZGZMUPDJEOKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15F2N3O/c1-18-2-4-19(5-3-18)14(20)12-7-9-6-10(15)8-11(16)13(9)17-12/h6-8,17H,2-5H2,1H3", "smiles": "CN1CCN(CC1)C(=O)c2cc3cc(F)cc(F)c3[nH]2"}, {"compound_id": 3222368, "pref_name": "PROPARGYL P-TOLUENESULFONATE", "inchikey": "LMBVCSFXFFROTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3", "smiles": "Cc1ccc(cc1)[S](=O)(=O)OCC#C"}, {"compound_id": 3209738, "pref_name": "GP 41299", "inchikey": "AQBLJKOOQYECJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NS/c1-18(2)12-14-11-13-7-3-5-9-16(13)19-17-10-6-4-8-15(14)17/h3-10,14H,11-12H2,1-2H3", "smiles": "[H+].[Cl-].CN(C)CC1Cc2ccccc2Sc3ccccc13"}, {"compound_id": 3201012, "pref_name": "NEROLIDOL", "inchikey": "FQTLCLSUCSAZDY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3", "smiles": "CC(C)=CCCC(C)=CCCC(C)(O)C=C"}, {"compound_id": 3252831, "pref_name": "DIBENZ[A,H]ACRIDINE", "inchikey": "JNCSIWAONQTVCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H", "smiles": "C1=CC=C2C(C=CC3=NC4=C(C=CC5=CC=CC=C45)C=C23)=C1"}, {"compound_id": 3238817, "pref_name": "4-(OCTADECYLAMINO)-4-OXOISOCROTONIC ACID", "inchikey": "NWODYZCQADERLP-HNENSFHCSA-N", "inchi": "InChI=1/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26/h18-19H,2-17,20H2,1H3,(H,23,24)(H,25,26)", "smiles": "O=C(O)C=CC(=O)NCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3456696, "pref_name": "1,1,1-TRIFLUOROOCT-3-YN-2-ONE", "inchikey": "XAXKYUYIYBKVHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9F3O/c1-2-3-4-5-6-7(12)8(9,10)11/h2-4H2,1H3", "smiles": "CCCCC#CC(=O)C(F)(F)F"}, {"compound_id": 3219696, "pref_name": "PHENOL, 3,4-BIS(1-METHYLETHYL)-", "inchikey": "VTJCIWXYZXSECW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-8(2)11-6-5-10(13)7-12(11)9(3)4/h5-9,13H,1-4H3", "smiles": "CC(C)c1c(cc(O)cc1)C(C)C"}, {"compound_id": 3262212, "pref_name": 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"ORGBERFQYFWYGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-13/h4-6,9,14H,1-3,7-8,10H2", "smiles": "C1CCN(CC1)Cc1cccc(c1)O"}, {"compound_id": 3246118, "pref_name": "THIOCYANIC ACID, CHLOROMETHYL ESTER", "inchikey": "UXUCVNXUWOLPRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2ClNS/c3-1-5-2-4/h1H2", "smiles": "ClCSC#N"}, {"compound_id": 3202381, "pref_name": "6-HYDROXYHEXYL 1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXOANTHRACENE-2-CARBOXYLATE", "inchikey": "LYPUAMVCOPJRES-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO6/c22-18-14(21(27)28-10-6-2-1-5-9-23)11-15(24)16-17(18)20(26)13-8-4-3-7-12(13)19(16)25/h3-4,7-8,11,23-24H,1-2,5-6,9-10,22H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1C(=O)OCCCCCCO"}, {"compound_id": 3435916, "pref_name": "N-((3-BENZYL-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOL-6-YL)METHYL)BENZAMIDE", "inchikey": "XKBPGFMGZOQCFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5OS/c24-17(14-9-5-2-6-10-14)19-12-16-22-23-15(20-21-18(23)25-16)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,19,24)", "smiles": "O=C(NCc1nn2c(Cc3ccccc3)nnc2s1)c4ccccc4"}, {"compound_id": 3444333, "pref_name": "1-((1R,4AS,10AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)PROPAN-2-OL", "inchikey": "VCFHMEXVTPUZJW-KWVAVKRISA-N", "inchi": "InChI=1S/C22H34O/c1-15(2)17-7-9-19-18(13-17)8-10-20-21(4,14-16(3)23)11-6-12-22(19,20)5/h7,9,13,15-16,20,23H,6,8,10-12,14H2,1-5H3/t16?,20-,21+,22+/m0/s1", "smiles": "CC(O)C[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc3cc(ccc23)C(C)C"}, {"compound_id": 3429657, "pref_name": "FENOBUCARB", "inchikey": "DIRFUJHNVNOBMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)", "smiles": "CCC(C)c1ccccc1OC(=O)NC"}, {"compound_id": 3249670, "pref_name": "4-[2-[5-[4-(DIETHYLAMINO)PHENYL]-4,5-DIHYDRO-1-PHENYL-1H-PYRAZOL-3-YL]VINYL]-N,N-DIETHYLANILINE", "inchikey": "BZKRKPGZABEOSM-XMHGGMMESA-N", "inchi": "InChI=1/C31H38N4/c1-5-33(6-2)28-20-15-25(16-21-28)14-19-27-24-31(35(32-27)30-12-10-9-11-13-30)26-17-22-29(23-18-26)34(7-3)8-4/h9-23,31H,5-8,24H2,1-4H3", "smiles": "N1=C(C=CC2=CC=C(C=C2)N(CC)CC)CC(C3=CC=C(C=C3)N(CC)CC)N1C=4C=CC=CC4"}, {"compound_id": 3439909, "pref_name": "2,6-DITERTIARYBUTYL-3-CARBETHOXYPIPERIDIN-4-ONE OXIME", "inchikey": "FJMLCEYZQYOTSE-ZDLGFXPLSA-N", "inchi": "InChI=1S/C16H30N2O3/c1-8-21-14(19)12-10(18-20)9-11(15(2,3)4)17-13(12)16(5,6)7/h11-13,17,20H,8-9H2,1-7H3/b18-10-", "smiles": "CCOC(=O)C1C(NC(C/C/1=N/O)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3247138, "pref_name": "2,4-DIMETHYLNONAN-4-OL", "inchikey": "ZCYIZHWZWCLYQE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O/c1-5-6-7-8-11(4,12)9-10(2)3/h10,12H,5-9H2,1-4H3", "smiles": "OC(C)(CCCCC)CC(C)C"}, {"compound_id": 3244762, "pref_name": "HOMOSILDENAFIL", "inchikey": "MJEXYQIZUOHDGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)", "smiles": "CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1"}, {"compound_id": 3243958, "pref_name": "(CHLOROACETOXY)TRIPHENYLSTANNANE", "inchikey": "XOFYGTPELGZPLY-UHFFFAOYSA-M", "inchi": "InChI=1/3C6H5.C2H3ClO2.Sn/c3*1-2-4-6-5-3-1;3-1-2(4)5;/h3*1-5H;1H2,(H,4,5);/q;;;;+1/p-1/rC20H17ClO2Sn/c21-16-20(22)23-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2", "smiles": "O=C(O[Sn](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)CCl"}, {"compound_id": 2125448, "pref_name": "THIOGUANINE", "inchikey": "WYWHKKSPHMUBEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)", "smiles": "Nc1nc2[nH]cnc2c(=S)[nH]1"}, {"compound_id": 3434598, "pref_name": "GUADIPYR", "inchikey": "KMIVUNBKDYDWES-FRKPEAEDSA-N", "inchi": "InChI=1S/C12H17ClN6O2/c1-2-3-4-7-16-18(12(14)17-19(20)21)9-10-5-6-11(13)15-8-10/h5-8H,2-4,9H2,1H3,(H2,14,17)/b16-7+", "smiles": "CCCC\\C=N\\N(Cc1ccc(Cl)nc1)\\C(=N\\[N+](=O)[O-])\\N"}, {"compound_id": 3449234, "pref_name": "4-ACETOXY-2-ETHYL-3-METHYL-2-NONYLQUINOLINE", "inchikey": "XCINKFIDPQPOGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29NO2/c1-4-5-6-7-8-9-10-14-19-16(2)21(24-17(3)23)18-13-11-12-15-20(18)22-19/h11-13,15H,4-10,14H2,1-3H3", "smiles": "CCCCCCCCCc1nc2ccccc2c(OC(=O)C)c1C"}, {"compound_id": 3198248, "pref_name": "1,1'-(CHLOROPHENYLMETHYLENE)BIS(4-METHOXYBENZENE)", "inchikey": "JBWYRBLDOOOJEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClO2/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15H,1-2H3", "smiles": "COc1ccc(cc1)C(Cl)(c1ccccc1)c1ccc(OC)cc1"}, {"compound_id": 3241442, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, DI-C6-8-BRANCHED ALKYL ESTERS, C7-RICH", "inchikey": "RKELNIPLHQEBJO-UHFFFAOYSA-N", "inchi": "InChI=1/C22H34O4/c1-17(2)11-7-9-15-25-21(23)19-13-5-6-14-20(19)22(24)26-16-10-8-12-18(3)4/h5-6,13-14,17-18H,7-12,15-16H2,1-4H3", "smiles": "O=C(OCCCCC(C)C)C=1C=CC=CC1C(=O)OCCCCC(C)C"}, {"compound_id": 3196235, "pref_name": "1-PROPANAMINE, 3-BUTOXY-", "inchikey": "LPUBRQWGZPPVBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO/c1-2-3-6-9-7-4-5-8/h2-8H2,1H3", "smiles": "CCCCOCCC[NH3+]"}, {"compound_id": 3220306, "pref_name": "27-NORCHOLESTANE-3,7,12,24,25-PENTOL", "inchikey": "UBCPEZWGUOSYHO-IHANRQHISA-N", "inchi": "InChI=1S/C26H46O5/c1-14(5-8-21(29)15(2)27)18-6-7-19-24-20(13-23(31)26(18,19)4)25(3)10-9-17(28)11-16(25)12-22(24)30/h14-24,27-31H,5-13H2,1-4H3/t14-,15?,16+,17-,18+,19+,20+,21?,22-,23+,24+,25+,26-/m1/s1", "smiles": "CC(O)C(O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3437497, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(4-NITROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": 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"CC(=O)OCC(COC(C)=O)OC(C)=O"}, {"compound_id": 3446225, "pref_name": "1-(2,4-DINITROPHENYL)-3-(4-METHOXYBENZOFURAN-5-YL)-5-PHENYL-1H-PYRAZOLE", "inchikey": "SMYHCTLBCMKBSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N4O6/c1-33-24-17(8-10-23-18(24)11-12-34-23)19-14-21(15-5-3-2-4-6-15)26(25-19)20-9-7-16(27(29)30)13-22(20)28(31)32/h2-14H,1H3", "smiles": "COc1c(ccc2occc12)c3cc(c4ccccc4)n(n3)c5ccc(cc5[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3206565, "pref_name": "BENZYL EUGENOL", "inchikey": "NSCLRALYUOMPCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3", "smiles": "COc1cc(CC=C)ccc1OCc1ccccc1"}, {"compound_id": 3235795, "pref_name": "C9 ALCOHOL, PREDOMINATELY LINEAR, 15 EO", "inchikey": "LFUBAPVWZOSHJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H80O16/c1-2-3-4-5-6-7-8-10-41-12-14-43-16-18-45-20-22-47-24-26-49-28-30-51-32-34-53-36-38-55-39-37-54-35-33-52-31-29-50-27-25-48-23-21-46-19-17-44-15-13-42-11-9-40/h40H,2-39H2,1H3", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3209440, "pref_name": "(Z)-OCTADEC-9-ENYL CHLOROFORMATE", "inchikey": "WWHPFZLMAISGAI-KTKRTIGZSA-N", "inchi": "InChI=1/C19H35ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21/h9-10H,2-8,11-18H2,1H3", "smiles": "O=C(Cl)OCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3226521, "pref_name": "R 34000", "inchikey": "GNZHVEIGGFMLSP-NASUQTAISA-N", "inchi": "InChI=1S/C26H22Cl2N2O3/c27-21-8-11-24(25(28)14-21)26(17-30-13-12-29-18-30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19/h1-14,18,23H,15-17H2/t23?,26-/m0/s1", "smiles": "Clc1ccc(c(Cl)c1)[C@@]2(Cn3ccnc3)OCC(COc4ccc(cc4)c5ccccc5)O2"}, {"compound_id": 3442022, "pref_name": "3-(HYDROXY(4-PROPYLPHENYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "DYCXBVPOGDFJKC-NXVVXOECSA-N", "inchi": "InChI=1S/C17H21NO3/c1-4-5-12-6-8-13(9-7-12)16(20)15-14(19)10-18(11(2)3)17(15)21/h6-9,11,20H,4-5,10H2,1-3H3/b16-15-", "smiles": "CCCc1ccc(cc1)\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 3198122, "pref_name": "VENLAFAXINE N-OXIDE", "inchikey": "LASJEFFANGIOGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3", "smiles": "OC1(C(C2=CC=C(OC)C=C2)C[N+](C)(C)[O-])CCCCC1"}, {"compound_id": 3445923, "pref_name": "3-(4-(2-CHLOROPHENYL)PIPERAZINE-1-CARBONYL)-1-(3,4,5-TRIMETHOXYBENZOYL)PYRIDINIUM CHLORIDE", "inchikey": "BGULTBZNTMJECO-UHFFFAOYSA-M", "inchi": "InChI=1S/C26H27ClN3O5.ClH/c1-33-22-15-19(16-23(34-2)24(22)35-3)26(32)30-10-6-7-18(17-30)25(31)29-13-11-28(12-14-29)21-9-5-4-8-20(21)27;/h4-10,15-17H,11-14H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].COc1cc(cc(OC)c1OC)C(=O)[n+]2cccc(c2)C(=O)N3CCN(CC3)c4ccccc4Cl"}, {"compound_id": 2320449, "pref_name": "BERUBICIN", "inchikey": "FIGNGSHKNAHTSH-JJMFXPFOSA-N", "inchi": "InChI=1S/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3/t16-,20-,22-,24-,33+,34-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](OCc2ccccc2)[C@H](C)O1"}, {"compound_id": 3218773, "pref_name": "2,2'-[(1,4,5,6,7,7-HEXACHLOROBICYCLO[2.2.1]HEPT-5-ENE-2,3-DIYL)BIS(METHYLENEOXYMETHYLENE)]BISOXIRANE", "inchikey": "PLSOUCDUZDMQJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16Cl6O4/c16-11-12(17)14(19)10(6-23-2-8-4-25-8)9(5-22-1-7-3-24-7)13(11,18)15(14,20)21/h7-10H,1-6H2", "smiles": "ClC1=C(Cl)C2(Cl)C(COCC3OC3)C(COCC4OC4)C1(Cl)C2(Cl)Cl"}, {"compound_id": 3202827, "pref_name": "4,4'-METHYLENEBISBENZENEDIAZONIUM BIS(TETRAFLUOROBORATE)", "inchikey": "GPVFQJGKMHMJIH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10N4.2BF4/c14-16-12-5-1-10(2-6-12)9-11-3-7-13(17-15)8-4-11;2*2-1(3,4)5/h1-8H,9H2;;/q+2;2*-1", "smiles": "N#[N+]C1=CC=C(C=C1)CC2=CC=C([N+]#N)C=C2.F[B-](F)(F)F.F[B-](F)(F)F"}, {"compound_id": 3456809, "pref_name": "2-METHOXY-5-METHYL-5-PHENYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "HHDCQHAOMBQBEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14NO2PS/c1-10(9-6-4-3-5-7-9)8-11-14(15,12-2)13-10/h3-7H,8H2,1-2H3,(H,11,15)", "smiles": "COP1(=S)NCC(C)(O1)c2ccccc2"}, {"compound_id": 3199504, "pref_name": "5-METHYL-1,3,4-THIADIAZOLE-2(3H)-THIONE", "inchikey": "FPVUWZFFEGYCGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2S2/c1-2-4-5-3(6)7-2/h1H3,(H,5,6)", "smiles": "Cc1n[nH]c(=S)s1"}, {"compound_id": 3444283, "pref_name": "5-(4-METHYLBENZAMIDO)-1-(2,4-DINITROPHENYL)-1H-4-PYRAZOLECARBONITRILE", "inchikey": "OYADLMSDNWVWQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N6O5/c1-11-2-4-12(5-3-11)18(25)21-17-13(9-19)10-20-22(17)15-7-6-14(23(26)27)8-16(15)24(28)29/h2-8,10H,1H3,(H,21,25)", "smiles": "Cc1ccc(cc1)C(=O)Nc2c(cnn2c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C#N"}, {"compound_id": 3197832, "pref_name": "7 , 8-DIHYDROXYBENZO[A]PYRENE", "inchikey": "GHARBPKRUUKTCI-OXJNMPFZSA-N", "inchi": "InChI=1S/C20H14O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,16,20-22H/t16-,20+/m0/s1", "smiles": "O[C@H]1C=Cc2cc3ccc4cccc5ccc(c2[C@@H]1O)c3c45"}, {"compound_id": 3458789, "pref_name": "N-(2,6-DIFLUOROBENZYLIDENE)-3-(BENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "QLMUHAVTPNRBOY-OPEKNORGSA-N", "inchi": "InChI=1S/C22H19F2N5O2S2/c1-14(2)19-12-32-21(26-19)20-27-28-22(33(30,31)13-15-7-4-3-5-8-15)29(20)25-11-16-17(23)9-6-10-18(16)24/h3-12,14H,13H2,1-2H3/b25-11+", "smiles": "CC(C)c1csc(n1)c2nnc(n2\\N=C\\c3c(F)cccc3F)S(=O)(=O)Cc4ccccc4"}, {"compound_id": 3257799, "pref_name": "NAPHTH[2,3-C]ACRIDINE-5,8,14(13H)-TRIONE, 6-[[4,6-BIS[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-10-BROMO-", "inchikey": "LHPYJXQUACOTLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H26BrN7O7/c53-23-19-20-34-32(21-23)45(63)33-22-37(40-41(42(33)54-34)49(67)29-14-6-5-13-28(29)48(40)66)57-52-59-50(55-35-17-7-15-30-38(35)46(64)26-11-3-1-9-24(26)43(30)61)58-51(60-52)56-36-18-8-16-31-39(36)47(65)27-12-4-2-10-25(27)44(31)62/h1-22H,(H,54,63)(H3,55,56,57,58,59,60)", "smiles": "Brc1cc2c([nH]c3c4C(=O)c5c(cccc5)C(=O)c4c(Nc4nc(Nc5c6C(=O)c7c(cccc7)C(=O)c6ccc5)nc(Nc5c6C(=O)c7c(cccc7)C(=O)c6ccc5)n4)cc3c2=O)cc1"}, {"compound_id": 3218471, "pref_name": "CB-25", "inchikey": "XFHZHCKWTBGPFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H41NO3/c1-2-3-10-13-21-18-23(27)20-24(19-21)29-17-12-9-7-5-4-6-8-11-14-25(28)26-22-15-16-22/h18-20,22,27H,2-17H2,1H3,(H,26,28)", "smiles": "CCCCCC1=CC(=CC(=C1)OCCCCCCCCCCC(=O)NC2CC2)O"}, {"compound_id": 3220324, "pref_name": "2-((3-HYDROXYPHENYL)AMINO)ACETAMIDE", "inchikey": "JEGKOEYHLJTZGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c9-8(12)5-10-6-2-1-3-7(11)4-6/h1-4,10-11H,5H2,(H2,9,12)", "smiles": 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"smiles": "CC(C)C(C)(NC(=O)c1cn(C)nc1OS(=O)(=O)C)C#N"}, {"compound_id": 2318563, "pref_name": "ETHAMIVAN", "inchikey": "BQJODPIMMWWMFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)c1ccc(O)c(OC)c1"}, {"compound_id": 3197966, "pref_name": "2,6-DIMETHYL-4-HEPTANOL", "inchikey": "HXQPUEQDBSPXTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3", "smiles": "CC(C)CC(O)CC(C)C"}, {"compound_id": 2129368, "pref_name": "CHOLECALCIFEROL", "inchikey": "QYSXJUFSXHHAJI-YRZJJWOYSA-N", "inchi": "InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1", "smiles": "C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12"}, {"compound_id": 3215914, "pref_name": "1-ETHENYL-4-(HEPTADECAFLUOROOCTYL)BENZENE", "inchikey": 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7-[[2,6-DIHYDROXY-3-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "ALPDFEDXAZOZMV-UHFFFAOYSA-L", "inchi": "InChI=1/C28H20N6O9S2.2Na/c35-25-12-11-24(33-31-18-3-1-17(2-4-18)29-30-19-5-8-21(9-6-19)44(38,39)40)28(37)27(25)34-32-20-7-10-23-16(13-20)14-22(15-26(23)36)45(41,42)43;;/h1-15,35-37H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(O)C(N=NC=4C=CC5=C(O)C=C(C=C5C4)S(=O)(=O)[O-])=C3O)C=C2)C=C1"}, {"compound_id": 2319316, "pref_name": "(R)-IBUPROPHEN", "inchikey": "HEFNNWSXXWATRW-SNVBAGLBSA-N", "inchi": "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1", "smiles": "CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1"}, {"compound_id": 3429979, "pref_name": "1-(2-METHOXYPHENETHYL)-3-(THIAZOL-2-YL)THIOUREA ", "inchikey": "MRSDMFHPBHPUME-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3OS2/c1-17-11-5-3-2-4-10(11)6-7-14-12(18)16-13-15-8-9-19-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,18)", "smiles": "COc1ccccc1CCNC(=S)Nc2nccs2"}, {"compound_id": 3252664, "pref_name": "GUAIACOL SALICYLATE", "inchikey": "APMWEQQELZTXTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O4/c1-17-12-8-4-5-9-13(12)18-14(16)10-6-2-3-7-11(10)15/h2-9,15H,1H3", "smiles": "COc1c(OC(=O)c2c(O)cccc2)cccc1"}, {"compound_id": 3253408, "pref_name": "METHYL ETHYL KETONE", "inchikey": "ZWEHNKRNPOVVGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3", "smiles": "CCC(C)=O"}, {"compound_id": 3227899, "pref_name": "DIMETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATE", "inchikey": "MCTRZKAKODSRLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-6-5-7-12(8-11)19(22)23/h5-8,15,18H,1-4H3", "smiles": "O=C(OC)C1=C(NC(=C(C(=O)OC)C1C=2C=CC=C(C2)[N+](=O)[O-])C)C"}, {"compound_id": 3200832, "pref_name": "[D\u2010ASP\u00b3,MSER7]MC\u2010RR", "inchikey": "JSNLJCSMZZDASS-UPNJEQNISA-N", "inchi": "InChI=1S/C48H75N13O13/c1-26(22-27(2)37(74-6)23-30-12-8-7-9-13-30)16-17-31-28(3)40(65)59-34(45(70)71)18-19-39(64)61(5)36(25-62)44(69)55-29(4)41(66)58-33(15-11-21-54-48(51)52)43(68)60-35(46(72)73)24-38(63)56-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,27-29,31-37,62H,10-11,14-15,18-21,23-25H2,1-6H3,(H,55,69)(H,56,63)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,26-22+/t27-,28-,29+,31-,32-,33-,34+,35+,36-,37-/m0/s1", "smiles": "O=C(N(C)[C@@H](CO)C(N[C@H](C)C1=O)=O)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3227747, "pref_name": "2-ETHYLHEXYL NITRITE", "inchikey": "DAQIQPHKWNXNKB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NO2/c1-3-5-6-8(4-2)7-11-9-10/h8H,3-7H2,1-2H3", "smiles": "O=NOCC(CC)CCCC"}, {"compound_id": 3257805, "pref_name": "1,1'-(3,5-XYLYLIMINO)DIPROPAN-2-OL", "inchikey": "PARPOEDUBHSEJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H23NO2/c1-10-5-11(2)7-14(6-10)15(8-12(3)16)9-13(4)17/h5-7,12-13,16-17H,8-9H2,1-4H3", "smiles": "OC(C)CN(C=1C=C(C=C(C1)C)C)CC(O)C"}, {"compound_id": 3203347, "pref_name": "CEDEFINGOL", "inchikey": "AZZVSAYFPCUDIA-PMACEKPBSA-N", "inchi": "InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)20(24)21-18(2)22/h19-20,23-24H,3-17H2,1-2H3,(H,21,22)/t19-,20-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC[C@H](O)[C@H](O)NC(C)=O"}, {"compound_id": 3433151, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((3-(2-METHOXYPHENYL)ISOXAZOL-5-YL)METHYLAMINO)-4-METHYLPENT-2-ENOATE", "inchikey": "WDCZSPMDLDAXOP-UZYVYHOESA-N", "inchi": "InChI=1S/C22H27N3O5/c1-5-28-10-11-29-22(26)18(13-23)21(15(2)3)24-14-16-12-19(25-30-16)17-8-6-7-9-20(17)27-4/h6-9,12,15,24H,5,10-11,14H2,1-4H3/b21-18-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(c1)c2ccccc2OC)\\C(C)C)\\C#N"}, {"compound_id": 2321706, "pref_name": "PARTHENOLIDE", "inchikey": "KTEXNACQROZXEV-SLXBATTESA-N", "inchi": "InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1", "smiles": "C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21"}, {"compound_id": 3447002, "pref_name": "ALLYL 4-(4-(PICOLINAMIDO)PHENOXY)PHENYLCARBAMATE", "inchikey": "GFCYQCCCSGXFMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O4/c1-2-15-28-22(27)25-17-8-12-19(13-9-17)29-18-10-6-16(7-11-18)24-21(26)20-5-3-4-14-23-20/h2-14H,1,15H2,(H,24,26)(H,25,27)", "smiles": "C=CCOC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccccn3)cc2)cc1"}, {"compound_id": 3227515, "pref_name": "4-HYDROXY-3-NITROBENZALDEHYDE", "inchikey": "YTHJCZRFJGXPTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H", "smiles": "Oc1ccc(C=O)cc1[N+](=O)[O-]"}, {"compound_id": 3208490, "pref_name": "2H-PERFLUORO(5,8-DIMETHYL-3,6,9-TRIOXADODECANE)", "inchikey": "QRLOKTBZZPZAMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11HF23O3/c12-1(2(13,14)15)35-10(31,32)4(18,7(23,24)25)37-11(33,34)5(19,8(26,27)28)36-9(29,30)3(16,17)6(20,21)22/h1H", "smiles": "FC(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3455375, "pref_name": "2,6-DIFLUORO-N-(2-METHYL-4-(1,1,2,2-TETRAFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "AHCMKRVSHJTIQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F6N2O4S/c1-8-7-9(30(28,29)17(22,23)15(20)21)5-6-12(8)24-16(27)25-14(26)13-10(18)3-2-4-11(13)19/h2-7,15H,1H3,(H2,24,25,26,27)", "smiles": "Cc1cc(ccc1NC(=O)NC(=O)c2c(F)cccc2F)S(=O)(=O)C(F)(F)C(F)F"}, {"compound_id": 3220325, "pref_name": "2-(4-BENZOYL-3-HYDROXYPHENOXY)ETHYL ACRYLATE", "inchikey": "NMMXJQKTXREVGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O5/c1-2-17(20)23-11-10-22-14-8-9-15(16(19)12-14)18(21)13-6-4-3-5-7-13/h2-9,12,19H,1,10-11H2", "smiles": "Oc1cc(OCCOC(=O)C=C)ccc1C(=O)c1ccccc1"}, {"compound_id": 3122915, "pref_name": "ORISMILAST", "inchikey": "ZININGNRPUGNSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15Cl2F2NO7S/c20-12-8-24(26)9-13(21)11(12)7-14(25)10-1-2-15(29-18(22)23)17-16(10)30-19(31-17)3-5-32(27,28)6-4-19/h1-2,8-9,18H,3-7H2", "smiles": "O=C(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2c1OC1(CCS(=O)(=O)CC1)O2"}, {"compound_id": 3216575, "pref_name": "5-(TRIFLUOROMETHYL)BENZENE-1,3-DIAMINE", "inchikey": "KZSXRDLXTFEHJM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7F3N2/c8-7(9,10)4-1-5(11)3-6(12)2-4/h1-3H,11-12H2", "smiles": "FC(F)(F)C=1C=C(N)C=C(N)C1"}, {"compound_id": 3210596, "pref_name": "4-METHOXY-1-NAPHTHALALDEHYDE", "inchikey": "MVXMNHYVCLMLDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-8H,1H3", "smiles": "COC1=CC=C(C=O)C2=CC=CC=C12"}, {"compound_id": 3445749, "pref_name": "(3S)-3-(3-(3-CHLORO-4-METHYLPHENYL)-1-((3AS,6S,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)UREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "NJKRHVUKNRHYSA-ADXSBAOISA-N", "inchi": "InChI=1S/C27H38ClN3O10/c1-12-8-9-13(10-14(12)28)30-25(33)31(22-19(35-7)21-24(37-22)41-27(4,5)39-21)15(11-16(29)32)17-18(34-6)20-23(36-17)40-26(2,3)38-20/h8-10,15,17-24H,11H2,1-7H3,(H2,29,32)(H,30,33)/t15-,17+,18-,19-,20+,21-,22?,23+,24-/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(C3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OC)C(=O)Nc5ccc(C)c(Cl)c5"}, {"compound_id": 3251759, "pref_name": "2-((3-AMINOPROPYL)AMINO)ETHANOL", "inchikey": "GHKSKVKCKMGRDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14N2O/c6-2-1-3-7-4-5-8/h7-8H,1-6H2", "smiles": "[NH3+]CCC[NH2+]CCO"}, {"compound_id": 3221659, "pref_name": "GADOPENTETATE DIMEGLUMINE [USAN:USP]", "inchikey": "LGMLJQFQKXPRGA-VPVMAENOSA-K", "inchi": "InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1", "smiles": "[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O"}, {"compound_id": 3437228, "pref_name": "2-(2-(1H-INDOL-3-YL)ETHYLAMINO)-4-OXO-4-P-TOLYLBUTANOIC ACID", "inchikey": "XSSTYCVTZTYEGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O3/c1-14-6-8-15(9-7-14)20(24)12-19(21(25)26)22-11-10-16-13-23-18-5-3-2-4-17(16)18/h2-9,13,19,22-23H,10-12H2,1H3,(H,25,26)", "smiles": "Cc1ccc(cc1)C(=O)CC(NCCc2c[nH]c3ccccc23)C(=O)O"}, {"compound_id": 3231219, "pref_name": "3-(4-METHYLCYCLOHEX-3-EN-1-YL)BUTAN-1-OL", "inchikey": "JTVKFAPEIBMMHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,10-12H,4-8H2,1-2H3", "smiles": "CC(CCO)C1CCC(=CC1)C"}, {"compound_id": 3444232, "pref_name": "5,12-DIBROMO-7,14-DIOXA-1,8-DIAZA-DIBENZO[A,H]ANTHRACENE", "inchikey": "ZAMWMCONNXNCSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H8Br2N2O2/c19-11-7-13-17(15-9(11)3-1-5-21-15)23-14-8-12(20)10-4-2-6-22-16(10)18(14)24-13/h1-8H", "smiles": "Brc1cc2Oc3c(Oc2c4ncccc14)cc(Br)c5cccnc35"}, {"compound_id": 3460769, "pref_name": "2-(2-(4-BENZOYLPIPERAZIN-1-YL)-4-PHENYLTHIAZOL-5-YL)-3-(2-NITROPHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "QFNBEZUKTINKBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H26N6O4S/c41-32(24-13-5-2-6-14-24)37-19-21-38(22-20-37)34-36-29(23-11-3-1-4-12-23)30(45-34)31-35-26-16-8-7-15-25(26)33(42)39(31)27-17-9-10-18-28(27)40(43)44/h1-18H,19-22H2", "smiles": "[O-][N+](=O)c1ccccc1N2C(=O)c3ccccc3N=C2c4sc(nc4c5ccccc5)N6CCN(CC6)C(=O)c7ccccc7"}, {"compound_id": 3222860, "pref_name": "4-PENTENYL ACETATE", "inchikey": "LVHDNIMNOMRZMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h3H,1,4-6H2,2H3", "smiles": "CC(=O)OCCCC=C"}, {"compound_id": 3431855, "pref_name": "N'-((5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-2-PHENOXYACETOHYDRAZIDE ", "inchikey": "HBTRBGIHHKCELP-CIAFOILYSA-N", "inchi": "InChI=1S/C19H17ClN4O2/c1-14-17(19(20)24(23-14)15-8-4-2-5-9-15)12-21-22-18(25)13-26-16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,22,25)/b21-12+", "smiles": "Cc1nn(c(Cl)c1\\C=N\\NC(=O)COc2ccccc2)c3ccccc3"}, {"compound_id": 3225949, "pref_name": "1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOLE-3-ACETYL CHLORIDE", "inchikey": "VCVWWGAKIXAYTN-UHFFFAOYSA-N", "inchi": "InChI=1/C19H15Cl2NO3/c1-11-15(10-18(21)23)16-9-14(25-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3", "smiles": "O=C(Cl)CC=1C=2C=C(OC)C=CC2N(C(=O)C3=CC=C(Cl)C=C3)C1C"}, {"compound_id": 3429883, "pref_name": "(E)-3-(2-METHOXYPHENYL)-1-(4-NITROPHENYL)PROP-2-EN-1-ONE ", "inchikey": "GPTZGDOZQOHFFJ-DHZHZOJOSA-N", "inchi": "InChI=1S/C16H13NO4/c1-21-16-5-3-2-4-13(16)8-11-15(18)12-6-9-14(10-7-12)17(19)20/h2-11H,1H3/b11-8+", "smiles": "COc1ccccc1\\C=C\\C(=O)c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3248518, "pref_name": "BENZENAMINE, 2,5-DIMETHOXY-", "inchikey": "NAZDVUBIEPVUKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,9H2,1-2H3", "smiles": "COc1ccc(OC)c(N)c1"}, {"compound_id": 3202482, "pref_name": "1-(ALLYL)PYRROLIDIN-2-ONE", "inchikey": "DURRSEGFTCZKMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO/c1-2-5-8-6-3-4-7(8)9/h2H,1,3-6H2", "smiles": "C=CCN1CCCC1=O"}, {"compound_id": 3258637, "pref_name": "ETHYL BENZYLCARBAMATE", "inchikey": "XSXLCQLOFRENHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-13-10(12)11-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)", "smiles": "CCOC(=O)NCc1ccccc1"}, {"compound_id": 3238749, "pref_name": "2-NAPHTHALENAMINE, N-(1-METHYLETHYL)-", "inchikey": "SIZAEFGOHCBUPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-10(2)14-13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14H,1-2H3", "smiles": "CC(C)Nc1ccc2ccccc2c1"}, {"compound_id": 3240072, "pref_name": "2,4,4-TRIMETHYLPENTANE-1,3-DIYL BIS(2-METHYLPROPANOATE)", "inchikey": "PXNPSORLYYNBLA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O4/c1-10(2)14(17)19-9-12(5)13(16(6,7)8)20-15(18)11(3)4/h10-13H,9H2,1-8H3", "smiles": "CC(C)C(=O)OCC(C)C(OC(=O)C(C)C)C(C)(C)C"}, {"compound_id": 3255844, "pref_name": "1,3,6-NAPHTHALENETRISULFONIC ACID, 7-[[2-[(AMINOCARBONYL)AMINO]-4-[[4-CHLORO-6-[[3-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]-, TETRASODIUM SALT", "inchikey": "UIEBGVDTKLYGTN-UHFFFAOYSA-J", "inchi": "InChI=1S/C28H24ClN9O16S5/c29-25-34-27(31-15-2-1-3-17(10-15)55(40,41)7-6-54-59(51,52)53)36-28(35-25)32-16-4-5-20(21(11-16)33-26(30)39)37-38-22-13-19-14(9-24(22)58(48,49)50)8-18(56(42,43)44)12-23(19)57(45,46)47/h1-5,8-13H,6-7H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,34,35,36)/b38-37+", "smiles": "[Na+].[Na+].[Na+].[Na+].NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cccc(c3)S(=O)(=O)CCOS(=O)(=O)[O-])n2)ccc1N=Nc1cc2c(cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3231807, "pref_name": "ETHYL 4-[(7-HYDROXY-3,7-DIMETHYLOCTYLIDENE)AMINO]BENZOATE", "inchikey": "XVBLHUKRTCOMPF-UHFFFAOYSA-N", "inchi": "InChI=1/C19H29NO3/c1-5-23-18(21)16-8-10-17(11-9-16)20-14-12-15(2)7-6-13-19(3,4)22/h8-11,14-15,22H,5-7,12-13H2,1-4H3", "smiles": "O=C(OCC)C1=CC=C(N=CCC(C)CCCC(O)(C)C)C=C1"}, {"compound_id": 3453625, "pref_name": "REL-TRANS-2-(4-CHLOROBENZYL)-TRANS-5-ISOPROPYL-L-(LH-L,2,4-TRIAZOL-L-YLMETHYL)CYCLOPENTANOL", "inchikey": "QTYCMDBMOLSEAM-JQHSSLGASA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3/t15-,17+,18-/m0/s1", "smiles": "CC(C)[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3250747, "pref_name": "BIS(P-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL) HYDROGEN PHOSPHATE", "inchikey": "CJMDDRXHXPXLMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H43O4P/c1-25(2,3)19-27(7,8)21-11-15-23(16-12-21)31-33(29,30)32-24-17-13-22(14-18-24)28(9,10)20-26(4,5)6/h11-18H,19-20H2,1-10H3,(H,29,30)", "smiles": "CC(C)(C)CC(C)(C)c1ccc(OP(=O)(O)Oc2ccc(cc2)C(C)(C)CC(C)(C)C)cc1"}, {"compound_id": 3436285, "pref_name": "2-{3-[4-(3-CHLOROPHENYL)-PIPERZIN-1-YL]-PROPYL}-6-PHENYL-4-PYRIDIN-2YLMETHYL-2H-PYRIDAZIN-3-ONE", "inchikey": "RBWDJHQPHVGMSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30ClN5O/c30-25-10-6-12-27(22-25)34-18-16-33(17-19-34)14-7-15-35-29(36)24(20-26-11-4-5-13-31-26)21-28(32-35)23-8-2-1-3-9-23/h1-6,8-13,21-22H,7,14-20H2", "smiles": "Clc1cccc(c1)N2CCN(CCCN3N=C(C=C(Cc4ccccn4)C3=O)c5ccccc5)CC2"}, {"compound_id": 3237234, "pref_name": "DECANE, 1-METHOXY-", "inchikey": "JPEWDCTZJFUITH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11-12-2/h3-11H2,1-2H3", "smiles": "CCCCCCCCCCOC"}, {"compound_id": 3259088, "pref_name": "6,11-DIHYDRO-6,11-DIOXO-N-PHENYLBENZO(F)PYRIDO(1,2-A)INDOLE-12-CARBOXAMIDE", "inchikey": "UQCAZSLFSDIWBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14N2O3/c26-21-15-10-4-5-11-16(15)22(27)20-19(21)18(17-12-6-7-13-25(17)20)23(28)24-14-8-2-1-3-9-14/h1-13H,(H,24,28)", "smiles": "O=C(Nc1ccccc1)c1c2ccccn2c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3240743, "pref_name": "TOLUENE-2-SULPHONYL CHLORIDE", "inchikey": "HDECRAPHCDXMIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3", "smiles": "Cc1c(cccc1)S(=O)(=O)Cl"}, {"compound_id": 3209532, "pref_name": "1,1'-((1,1,2,2-TETRAFLUOROETHYLENE)BIS(OXY))BIS(1,2,2-TRIFLUOROETHYLENE)", "inchikey": "JZCZUPUWPJOIFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F10O2/c7-1(8)3(11)17-5(13,14)6(15,16)18-4(12)2(9)10", "smiles": "FC(F)=C(F)OC(F)(F)C(F)(F)OC(F)=C(F)F"}, {"compound_id": 3232664, "pref_name": "ALPHA-PHENYLPIPERIDINE-2-ACETAMIDE", "inchikey": "LJLMNWPXAYKPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-3,6-7,11-12,15H,4-5,8-9H2,(H2,14,16)", "smiles": "C1CCNC(C1)C(C2=CC=CC=C2)C(=O)N"}, {"compound_id": 3441575, "pref_name": "(E/Z)-13-(HEXADECYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "VAEYXSNOVWFYDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H59NO3/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-29-35-32-30-25-21-18-15-12-13-16-19-22-27-31(33)34-28-24-26-30/h2-29H2,1H3", "smiles": "CCCCCCCCCCCCCCCCO\\N=C/1\\CCCCCCCCCCC(=O)OCCC1"}, {"compound_id": 3245596, "pref_name": "3-(BENZYLAMINO)HEXAHYDRO-2H-AZEPIN-2-ONE", "inchikey": "JRGFAORRKSDLLX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2O/c16-13-12(8-4-5-9-14-13)15-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10H2,(H,14,16)", "smiles": "O=C1NCCCCC1NCC=2C=CC=CC2"}, {"compound_id": 3243340, "pref_name": "DIMETHAZAN", "inchikey": "CMKUGKVVUUGBHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3", "smiles": "O=C1C2=C(N=CN2CCN(C)C)N(C(=O)N1C)C"}, {"compound_id": 3260383, "pref_name": "N,N'-DIETHYL-N,N'-DIPHENYLTHIOPEROXYDICARBAMIC ACID", "inchikey": "DNCLGFHLBSMLPC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N2S4/c1-3-19(15-11-7-5-8-12-15)17(21)23-24-18(22)20(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3", "smiles": "S=C(SSC(=S)N(C=1C=CC=CC1)CC)N(C=2C=CC=CC2)CC"}, {"compound_id": 2124896, "pref_name": "PAROXETINE HYDROCHLORIDE", "inchikey": "GELRVIPPMNMYGS-RVXRQPKJSA-N", "inchi": "InChI=1S/C19H20FNO3.ClH/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;/h1-6,9,14,17,21H,7-8,10-12H2;1H/t14-,17-;/m0./s1", "smiles": "Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1"}, {"compound_id": 3221726, "pref_name": "2,5-DIMETHYL-1,4-DITHIANE-2,5-DIOL", "inchikey": "NHKIYYMFGJBOTK-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3/t5-,6-/m1/s1", "smiles": "CC1(O)CSC(C)(O)CS1"}, {"compound_id": 3457772, "pref_name": "4-(1H-INDOL-3-YLAZO)-N-(3-NITRO-PHENYL)-BENZAMIDE", "inchikey": "VQUBPPPGLJTXRG-IZHYLOQSSA-N", "inchi": "InChI=1S/C21H15N5O3/c27-21(23-16-4-3-5-17(12-16)26(28)29)14-8-10-15(11-9-14)24-25-20-13-22-19-7-2-1-6-18(19)20/h1-13,22H,(H,23,27)/b25-24-", "smiles": "[O-][N+](=O)c1cccc(NC(=O)c2ccc(cc2)N=Nc3c[nH]c4ccccc34)c1"}, {"compound_id": 3262478, "pref_name": "L-TYROSINOHYDRAZIDE", "inchikey": "MWIXENPCUPDSOS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13N3O2/c10-8(9(14)12-11)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5,10-11H2,(H,12,14)", "smiles": "O=C(NN)C(N)CC1=CC=C(O)C=C1"}, {"compound_id": 3248062, "pref_name": "DL-ETHIONINE", "inchikey": "GGLZPLKKBSSKCX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)", "smiles": "CCSCCC(N)C(=O)O"}, {"compound_id": 3442714, "pref_name": "6-(5'-METHYL-2'-PHENYL-1H-INDOL-3'-YL)-2-4-DITHIOXO-1,2,3,4,-TETRAHYDROPYRIMIDIN-5-CARBONITRILE", "inchikey": "CPLNIYKETFRTRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N4S2/c1-11-7-8-15-13(9-11)16(17(22-15)12-5-3-2-4-6-12)18-14(10-21)19(25)24-20(26)23-18/h2-9,22H,1H3,(H2,23,24,25,26)", "smiles": "Cc1ccc2[nH]c(c3ccccc3)c(C4=C(C#N)C(=S)NC(=S)N4)c2c1"}, {"compound_id": 3244470, "pref_name": "2-PENTENOIC ACID, 2-METHYL-, (2E)-", "inchikey": "JJYWRQLLQAKNAD-SNAWJCMRSA-N", "inchi": "InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1/b5-4+", "smiles": "CCC=C(/C)C([O-])=O"}, {"compound_id": 3458989, "pref_name": "3-(4-(FURAN-2-YL)PHENYL)-2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "OTENDJVSLXDEDQ-IJHRGXPZSA-N", "inchi": "InChI=1S/C24H30N2O5S/c1-15(2)20(32)21(27)26-24(11-3-4-12-24)23(30)25-18(22(28)29)14-16-7-9-17(10-8-16)19-6-5-13-31-19/h5-10,13,15,18,20,32H,3-4,11-12,14H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t18?,20-/m0/s1", "smiles": "CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3occc3)C(=O)O"}, {"compound_id": 3458512, "pref_name": "N'-BIS-[6-(2-THIAAZYLDIAZENYL)-7-HYDROXY-4-METHYL-2H-2-CHROMEN-2-YLIDENE]ETHYLENEDIAMINE", "inchikey": "XLNVUHRIUOLYPA-KWSAYTQBSA-N", "inchi": "InChI=1S/C28H26N8O4S2/c1-15-13-21(39-25-17(15)3-5-19(37)23(25)33-35-27-31-9-11-41-27)29-7-8-30-22-14-16(2)18-4-6-20(38)24(26(18)40-22)34-36-28-32-10-12-42-28/h3-6,13-14,37-38H,7-12H2,1-2H3/b29-21-,30-22-,35-33+,36-34+", "smiles": "CC1=C\\C(=N\\CC\\N=C\\2/Oc3c(N=NC4=NCCS4)c(O)ccc3C(=C2)C)\\Oc5c(N=NC6=NCCS6)c(O)ccc15"}, {"compound_id": 3255448, "pref_name": "5-NITRO-2-(4-NITROPHENYL)-1H-BENZIMIDAZOLE", "inchikey": "XJIPBORERCFIIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N4O4/c18-16(19)9-3-1-8(2-4-9)13-14-11-6-5-10(17(20)21)7-12(11)15-13/h1-7H,(H,14,15)", "smiles": "[O-][N+](=O)c1ccc(cc1)c1nc2c([nH]1)cc(cc2)[N+](=O)[O-]"}, {"compound_id": 3427688, "pref_name": "(R)-2-(ACETYLTHIO)-3-(BIPHENYL-4-YL)PROPANOIC ACID ", "inchikey": "DOIIMJAAMADLSI-MRXNPFEDSA-N", "inchi": "InChI=1S/C17H16O3S/c1-12(18)21-16(17(19)20)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H,19,20)/t16-/m1/s1", "smiles": "CC(=O)S[C@H](Cc1ccc(cc1)c2ccccc2)C(=O)O"}, {"compound_id": 3219931, "pref_name": "TRIETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM ETHYL SULPHATE", "inchikey": "XJFXQQWVLYWJJH-UHFFFAOYSA-M", "inchi": "InChI=1/C12H24NO2.C2H6O4S/c1-6-13(7-2,8-3)9-10-15-12(14)11(4)5;1-2-6-7(3,4)5/h4,6-10H2,1-3,5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1", "smiles": "O=C(OCC[N+](CC)(CC)CC)C(=C)C.O=S(=O)([O-])OCC"}, {"compound_id": 3244793, "pref_name": "1,3,4-OXADIAZOLE, 2-5-DIPHENYL-", "inchikey": "DCJKUXYSYJBBRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O/c1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12/h1-10H", "smiles": "o1c(nnc1c1ccccc1)c1ccccc1"}, {"compound_id": 3261183, "pref_name": "BIS(2,2,6,6,-TETRAMETHYL-4-PIPERIDYL) BIS((3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL)METHYL)MALONATE", "inchikey": "UPVKSNXKHZOFBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H82N2O6/c1-43(2,3)35-21-31(22-36(39(35)54)44(4,5)6)25-51(41(56)58-33-27-47(13,14)52-48(15,16)28-33,42(57)59-34-29-49(17,18)53-50(19,20)30-34)26-32-23-37(45(7,8)9)40(55)38(24-32)46(10,11)12/h21-24,33-34,52-55H,25-30H2,1-20H3", "smiles": "CC(C)(C)c1cc(CC(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)(C(=O)OC2CC(C)(C)NC(C)(C)C2)C(=O)OC2CC(C)(C)NC(C)(C)C2)cc(c1O)C(C)(C)C"}, {"compound_id": 3205195, "pref_name": "9-OXO-9H-THIOXANTHENE-3-CARBONITRILE", "inchikey": "PEKGWSOIIJWWKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7NOS/c15-8-9-5-6-11-13(7-9)17-12-4-2-1-3-10(12)14(11)16/h1-7H", "smiles": "O=c1c2ccc(cc2sc2c1cccc2)C#N"}, {"compound_id": 2126099, "pref_name": "BUTHIONINE SULFOXIMINE", "inchikey": "WDFRNLYXRQXXFS-CVSPRKDYSA-N", "inchi": "InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7H,2-6,9H2,1H3,(H2-,10,11,12,13)/t7-,14?/m0/s1", "smiles": "CCCC[S+](=N)([O-])CC[C@H](N)C(=O)O"}, {"compound_id": 3262046, "pref_name": "METHANOL, (DIETHYLAMINO)-", "inchikey": "NTMDBTSKNAXHGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO/c1-3-6(4-2)5-7/h7H,3-5H2,1-2H3", "smiles": "CCN(CC)CO"}, {"compound_id": 3432266, "pref_name": "ORSELLINIC ACID, ETHYL ESTER", "inchikey": "UQSRXQMIXSZGLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h4-5,11-12H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)cc(O)cc1O"}, {"compound_id": 2321259, "pref_name": "MOSEDIPIMOD", "inchikey": "GAKUNXBDVGLOFS-DUZKARGPSA-N", "inchi": "InChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3/b14-12-,19-18-", "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC(COC(C)=O)COC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3458953, "pref_name": "{4-[3-(2-CHLORO-PHENYL)-2-(2-CHLORO-PHENYLIMINO)-4-OXOTHIAZOLIDIN-5-YLIDENEMETHYL]-PHENOXY}-ACETIC ACID", "inchikey": "KJBAPJRGUNTGOX-CIFGJUBISA-N", "inchi": "InChI=1S/C24H16Cl2N2O4S/c25-17-5-1-3-7-19(17)27-24-28(20-8-4-2-6-18(20)26)23(31)21(33-24)13-15-9-11-16(12-10-15)32-14-22(29)30/h1-13H,14H2,(H,29,30)/b21-13+,27-24-", "smiles": "OC(=O)COc1ccc(\\C=C/2\\S\\C(=N/c3ccccc3Cl)\\N(C2=O)c4ccccc4Cl)cc1"}, {"compound_id": 3223924, "pref_name": "SOLANID-5-ENE-3,18-DIOL (ISORUBIJERVINE)", "inchikey": "NMFWDNZLNHRNAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H43NO2/c1-16-4-7-23-17(2)25-24(28(23)14-16)13-22-20-6-5-18-12-19(30)8-10-26(18,3)21(20)9-11-27(22,25)15-29/h5,16-17,19-25,29-30H,4,6-15H2,1-3H3", "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)CO)C"}, {"compound_id": 3434069, "pref_name": "POLYOXIN B", "inchikey": "YFZNSPMAOIVQRP-YVKGXWRCSA-N", "inchi": "InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5-,6-,7-,8+,9-,10+,11+,14+/m0/s1", "smiles": 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"(S)-1-((10-BROMO-2,3,6-TRIMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "HLGXONYPFZQCGJ-IBGZPJMESA-N", "inchi": "InChI=1S/C23H25BrN2O4/c1-28-13-6-7-14-15(9-13)16-10-20(29-2)21(30-3)11-17(16)22(24)18(14)12-26-8-4-5-19(26)23(25)27/h6-7,9-11,19H,4-5,8,12H2,1-3H3,(H2,25,27)/t19-/m0/s1", "smiles": "COc1ccc2c(CN3CCC[C@H]3C(=O)N)c(Br)c4cc(OC)c(OC)cc4c2c1"}, {"compound_id": 3454129, "pref_name": "3-(CYANOMETHYL)-N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "JAJBPUDSQMXQGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N5O5S2/c1-22-9-7-10(23-2)16-12(15-9)17-13(19)18-25(20,21)11-8(3-5-14)4-6-24-11/h4,6-7H,3H2,1-2H3,(H2,15,16,17,18,19)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2CC#N)n1"}, {"compound_id": 3202925, "pref_name": "8-(1-ETHOXYETHOXY)-2,6-DIMETHYLOCT-1-ENE", "inchikey": "YKUFXXRBFCCEKW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-6-15-14(5)16-11-10-13(4)9-7-8-12(2)3/h13-14H,2,6-11H2,1,3-5H3", "smiles": 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"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1", "smiles": "CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C"}, {"compound_id": 3437720, "pref_name": "2-CHLORO-7-METHYL-3-[3-(3-METHYLTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]QUINOLINE", "inchikey": "QJKFBJANYRVLCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN3S/c1-10-3-4-12-8-13(18(19)20-14(12)7-10)15-9-16(22-21-15)17-11(2)5-6-23-17/h3-8,15,21H,9H2,1-2H3", "smiles": "Cc1ccc2cc(C3CC(=NN3)c4sccc4C)c(Cl)nc2c1"}, {"compound_id": 3217678, "pref_name": "(2S,3S,4S,5R)-6-[ACETYL(9H-FLUOREN-2-YL)AMINO]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "VPBPTHOOANATTD-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H21NO8/c1-10(23)22(30-21-18(26)16(24)17(25)19(29-21)20(27)28)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,16-19,21,24-26H,8H2,1H3,(H,27,28)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "CC(=O)N(c1ccc2c(Cc3ccccc23)c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3259839, "pref_name": "DIPENTYL SUCCINATE", "inchikey": "JYCRKSLWSLBYLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c1-3-5-7-11-17-13(15)9-10-14(16)18-12-8-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCCOC(=O)CCC(=O)OCCCCC"}, {"compound_id": 3440362, "pref_name": "(E)-N-(4-((SEC-BUTOXYIMINO)METHYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "WOZNZJGREWPABM-SSDVNMTOSA-N", "inchi": "InChI=1S/C19H19F2N3O3/c1-3-12(2)27-22-11-13-7-9-14(10-8-13)23-19(26)24-18(25)17-15(20)5-4-6-16(17)21/h4-12H,3H2,1-2H3,(H2,23,24,25,26)/b22-11+", "smiles": "CCC(C)O\\N=C\\c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 2320943, "pref_name": "PHOSPHORYLETHANOLAMINE", "inchikey": "SUHOOTKUPISOBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)", "smiles": "NCCOP(=O)(O)O"}, {"compound_id": 3197928, "pref_name": "DEHYDROTOMATINE", "inchikey": "BYMOGFTUZUEFHY-SIUCFGLGSA-N", "inchi": "InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3/t20-,21-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1", "smiles": "C[C@@H]1CC[C@]2(C([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@@H](O7)CO)O[C@H]8C([C@H]([C@@H]([C@@H](O8)CO)O)O[C@H]9C([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O)C)C)C)NC1"}, {"compound_id": 3243468, "pref_name": "2,4'-METHYLENEDIANILINE", "inchikey": "UTNMPUFESIRPQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8H,9,14-15H2", "smiles": "Nc1ccc(Cc2ccccc2N)cc1"}, {"compound_id": 3451177, "pref_name": "3-[3-{4-(2-CHLOROBENZYL)PIPERAZIN-1-YL}PROPOXY]BENZALDEHYDE", "inchikey": "DVATWMFLFZYDEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O2/c22-21-8-2-1-6-19(21)16-24-12-10-23(11-13-24)9-4-14-26-20-7-3-5-18(15-20)17-25/h1-3,5-8,15,17H,4,9-14,16H2", "smiles": "Clc1ccccc1CN2CCN(CCCOc3cccc(C=O)c3)CC2"}, {"compound_id": 2126576, "pref_name": "EMIVIRINE", "inchikey": "MLILORUFDVLTSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)", "smiles": "CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O"}, {"compound_id": 3447751, "pref_name": "N-(4-FLUORO-3-NITROPHENYL)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "VGXPHMSXASNFQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9FN2O4S/c14-10-4-1-7(5-11(10)16(19)20)15-13(21)9-3-2-8(17)6-12(9)18/h1-6,17-18H,(H,15,21)", "smiles": "Oc1ccc(C(=S)Nc2ccc(F)c(c2)[N+](=O)[O-])c(O)c1"}, {"compound_id": 3437202, "pref_name": "2-{4-[2-(1H-INDOL-3-YL)ETHYL]-3-(4-CHLOROBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}-N'-(PYRROL-2-YLMETHYLIDEN)ACETOHYDRAZIDE", "inchikey": "LBVOMLVFYONJCF-OKCVXOCRSA-N", "inchi": "InChI=1S/C26H24ClN7O2/c27-20-9-7-18(8-10-20)14-24-32-34(17-25(35)31-30-16-21-4-3-12-28-21)26(36)33(24)13-11-19-15-29-23-6-2-1-5-22(19)23/h1-10,12,15-16,28-29H,11,13-14,17H2,(H,31,35)/b30-16+", "smiles": "Clc1ccc(CC2=NN(CC(=O)N\\N=C\\c3ccc[nH]3)C(=O)N2CCc4c[nH]c5ccccc45)cc1"}, {"compound_id": 2323898, "pref_name": "TOLIMIDONE", "inchikey": "HJQILFPVRNHTIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)", "smiles": "Cc1cccc(Oc2cnc(=O)[nH]c2)c1"}, {"compound_id": 3202735, "pref_name": "TERT.BUTYL PEROXY PROPIONATE", "inchikey": "BBXFLQCFPROIMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-5-6(8)9-10-7(2,3)4/h5H2,1-4H3", "smiles": "CCC(=O)OOC(C)(C)C"}, {"compound_id": 3456424, "pref_name": "3-(4-DODECYLBENZYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "OVXPYZLCLGROCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H33F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)17-27-18-21(26)22(23,24)25/h13-16H,2-12,17-18H2,1H3", "smiles": "CCCCCCCCCCCCc1ccc(CSCC(=O)C(F)(F)F)cc1"}, {"compound_id": 3245653, "pref_name": "BENTHIAVALICARB-ISOPROPYL", "inchikey": "USRKFGIXLGKMKU-ABAIWWIYSA-N", "inchi": "InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1", "smiles": "CC(C)OC(O)=N[C@@H](C(C)C)C(O)=N[C@H](C)c1nc2ccc(F)cc2s1"}, {"compound_id": 3247608, "pref_name": "CTK0G1203", "inchikey": "IVVNZDGDKPTYHK-SNVBAGLBSA-N", "inchi": "InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)/t10-/m1/s1", "smiles": "C[C@H](C(C)(C)C)NC(=NC#N)N=c1cc[nH]cc1"}, {"compound_id": 3431721, "pref_name": "BEHENIC ACID", "inchikey": "UKMSUNONTOPOIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3226464, "pref_name": "1-BROMOPENT-2-YNE", "inchikey": "VDHGRVFJBGRHMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7Br/c1-2-3-4-5-6/h2,5H2,1H3", "smiles": "CCC#CCBr"}, {"compound_id": 3443283, "pref_name": "2-PHENYL-3-{1-CYCLOPROPYL-6-FLUORO-7-[4-(4-METHOXYPHENYLPIPERAZIN-1-YL]-4-OXO-1,4-DIHYDROQUINOLINE}CARBOXAMIDO-1,3-THIAZOLIDIN-4-ONES", "inchikey": "CMJMXKGAMZYKRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H32FN5O4S/c1-43-24-11-9-22(10-12-24)36-13-15-37(16-14-36)29-18-28-25(17-27(29)34)31(41)26(19-38(28)23-7-8-23)32(42)35-39-30(40)20-44-33(39)21-5-3-2-4-6-21/h2-6,9-12,17-19,23,33H,7-8,13-16,20H2,1H3,(H,35,42)", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)NN5C(SCC5=O)c6ccccc6)C(=O)c4cc3F)C7CC7"}, {"compound_id": 3252671, "pref_name": "7-CHLOROHEPTANE-1-NITRILE", "inchikey": "FXBITRHTKQZLRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12ClN/c8-6-4-2-1-3-5-7-9/h1-6H2", "smiles": "ClCCCCCCC#N"}, {"compound_id": 3240520, "pref_name": "2-(1-CHLOROCYCLOPROPYL)-3-(2-CHLOROPHENYL)PROPANE-1,2-DIOL", "inchikey": "MAZROLLCBZWRLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14Cl2O2/c13-10-4-2-1-3-9(10)7-12(16,8-15)11(14)5-6-11/h1-4,15-16H,5-8H2", "smiles": "OCC(O)(Cc1ccccc1Cl)C2(Cl)CC2"}, {"compound_id": 3242528, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(3-CHLOROPHENYL)AZO]-3-HYDROXY-N-(2-METHOXYPHENYL)-", "inchikey": "KJDVTHBTAGHDAM-UHFFFAOYSA-N", "inchi": "InChI=1/C24H18ClN3O3/c1-31-21-12-5-4-11-20(21)26-24(30)19-13-15-7-2-3-10-18(15)22(23(19)29)28-27-17-9-6-8-16(25)14-17/h2-14,29H,1H3,(H,26,30)", "smiles": "O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC=4C=CC=C(Cl)C4)=C2O"}, {"compound_id": 3240370, "pref_name": "ALPHA-(1-(PHENYLMETHYL)PIPERIDIN-4-YLIDENE)PHENYLACETONITRILE", "inchikey": "FYLYJFHTUXMPDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2/c21-15-20(18-9-5-2-6-10-18)19-11-13-22(14-12-19)16-17-7-3-1-4-8-17/h1-10H,11-14,16H2", "smiles": "N#CC(=C1CCN(Cc2ccccc2)CC1)c1ccccc1"}, {"compound_id": 3250495, "pref_name": "N2-[1-[N-[N-[1-[[[4-(PHENYLAZO)PHENYL]METHOXY]CARBONYL]-L-PROLYL]-L-LEUCYL]GLYCYL]-L-PROLYL]-D-ARGININE", "inchikey": "WLJYNHBZKOQNNI-BHSUFKTOSA-N", "inchi": "InChI=1/C38H52N10O8/c1-24(2)21-29(33(50)42-22-32(49)47-19-7-12-30(47)34(51)43-28(36(53)54)11-6-18-41-37(39)40)44-35(52)31-13-8-20-48(31)38(55)56-23-25-14-16-27(17-15-25)46-45-26-9-4-3-5-10-26/h3-5,9-10,14-17,24,28-31H,6-8,11-13,18-23H2,1-2H3,(H,42,50)(H,43,51)(H,44,52)(H,53,54)(H4,39,40,41)", "smiles": "O=C(O)C(NC(=O)C1N(C(=O)CNC(=O)C(NC(=O)C2N(C(=O)OCC3=CC=C(N=NC=4C=CC=CC4)C=C3)CCC2)CC(C)C)CCC1)CCCNC(=N)N"}, {"compound_id": 3220354, "pref_name": "1-[(4-CHLOROPHENYL)METHYL]-5-ETHYL-2-METHYLPYRIDINIUM CHLORIDE", "inchikey": "HQJDXZLNKIXPQI-UHFFFAOYSA-M", "inchi": "InChI=1/C15H17ClN.ClH/c1-3-13-5-4-12(2)17(10-13)11-14-6-8-15(16)9-7-14;/h4-10H,3,11H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC1=CC=C(C=C1)C[N+]2=CC(=CC=C2C)CC"}, {"compound_id": 3210544, "pref_name": "1-[[(3-NITROPHENYL)METHOXY]METHYL]PYRIDINIUM CHLORIDE", "inchikey": "BITDLWAQPKSXTF-UHFFFAOYSA-M", "inchi": "InChI=1/C13H13N2O3.ClH/c16-15(17)13-6-4-5-12(9-13)10-18-11-14-7-2-1-3-8-14;/h1-9H,10-11H2;1H/q+1;/p-1", "smiles": "[Cl-].O=[N+]([O-])C1=CC=CC(=C1)COC[N+]=2C=CC=CC2"}, {"compound_id": 2319225, "pref_name": "EPELSIBAN BESYLATE", "inchikey": "BEWUOCYETMDWGE-FKDQZALLSA-N", "inchi": "InChI=1S/C30H38N4O4.C6H6O3S/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33;7-10(8,9)6-4-2-1-3-5-6/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35);1-5H,(H,7,8,9)/t18-,25+,26+,27+;/m0./s1", "smiles": "CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C.O=S(=O)(O)c1ccccc1"}, {"compound_id": 3440181, "pref_name": "PENFLURON-S-METHOMYL", "inchikey": "BVHPFRQIUKTUFU-LUOAPIJWSA-N", "inchi": "InChI=1S/C20H17F5N4O4S2/c1-11(34-3)27-33-19(32)28(2)35-29(13-9-7-12(8-10-13)20(23,24)25)18(31)26-17(30)16-14(21)5-4-6-15(16)22/h4-10H,1-3H3,(H,26,30,31)/b27-11+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(cc2)C(F)(F)F)\\C"}, {"compound_id": 3204036, "pref_name": "RUTACULTIN", "inchikey": "IPLJDPYEDULBAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O4/c1-6-16(2,3)11-7-10-8-13(18-4)14(19-5)9-12(10)20-15(11)17/h6-9H,1H2,2-5H3", "smiles": "COC1=C(OC)C=C2C=C(C(=O)OC2=C1)C(C)(C)C=C"}, {"compound_id": 3260928, "pref_name": "(2S,3S,4S,5R)-6-[5-[(1S)-1-(2,3-DIMETHYLPHENYL)ETHYL]IMIDAZOL-1-YL]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "WITSQVDDNFJZMV-FJMDGSOVSA-N", "inchi": "InChI=1S/C19H24N2O6/c1-9-5-4-6-12(10(9)2)11(3)13-7-20-8-21(13)18-16(24)14(22)15(23)17(27-18)19(25)26/h4-8,11,14-18,22-24H,1-3H3,(H,25,26)/t11-,14-,15-,16+,17-,18?/m0/s1", "smiles": "Cc1cccc(c1C)[C@H](C)c1cncn1C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3450439, "pref_name": "2-((2,4-DICHLOROPHENOXY)METHYL)-6,7-DIMETHOXY-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "BKZXWAWOEOHXIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl2NO5/c1-22-14-6-10-12(7-15(14)23-2)20-16(25-17(10)21)8-24-13-4-3-9(18)5-11(13)19/h3-7H,8H2,1-2H3", "smiles": "COc1cc2N=C(COc3ccc(Cl)cc3Cl)OC(=O)c2cc1OC"}, {"compound_id": 3208205, "pref_name": "2,8,12-TRIMETHYLTRIDECAN-4-ONE", "inchikey": "RRMNNKKAJPGDCK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O/c1-13(2)8-6-9-15(5)10-7-11-16(17)12-14(3)4/h13-15H,6-12H2,1-5H3", "smiles": "O=C(CCCC(C)CCCC(C)C)CC(C)C"}, {"compound_id": 3251337, "pref_name": "L-VERBENONE", "inchikey": "DCSCXTJOXBUFGB-JGVFFNPUSA-N", "inchi": "InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1", "smiles": "CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C"}, {"compound_id": 3204868, "pref_name": "NITROGEN MUSTARD HYDROCHLORIDE", "inchikey": "QZIQJVCYUQZDIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H", "smiles": "Cl.CN(CCCl)CCCl"}, {"compound_id": 3223565, "pref_name": "3,5-DIETHYL-1-PHENYL-2-PROPYL-1,2-DIHYDROPYRIDINE", "inchikey": "IAAASXBHFUJLHW-UHFFFAOYNA-N", "inchi": "InChI=1S/C18H25N/c1-4-10-18-16(6-3)13-15(5-2)14-19(18)17-11-8-7-9-12-17/h7-9,11-14,18H,4-6,10H2,1-3H3/t18-/m1/s1", "smiles": "CCCC1N(C=C(CC)C=C1CC)c1ccccc1"}, {"compound_id": 3217848, "pref_name": "1-(5-AMINO-2-METHYL-3-SULPHOPHENYL)-4,5-DIHYDRO-5-OXO-4-[(2-SULPHOPHENYL)AZO]-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "KKWGDRBBHYUNIY-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15N5O9S2/c1-8-11(6-9(18)7-13(8)33(29,30)31)22-16(23)14(15(21-22)17(24)25)20-19-10-4-2-3-5-12(10)32(26,27)28/h2-7,14H,18H2,1H3,(H,24,25)(H,26,27,28)(H,29,30,31)", "smiles": "OS(=O)(=O)c3ccccc3N=NC2C(=N/N(c1cc(N)cc(c1C)S(O)(=O)=O)C2=O)C(O)=O"}, {"compound_id": 3199456, "pref_name": "(3-BROMOPROPYL)TRIETHOXYSILANE", "inchikey": "JMFBXUMHVSZUKY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21BrO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-9H2,1-3H3", "smiles": "BrCCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3441071, "pref_name": "1-(2-CHLOROBENZYL)-2-(NITROMETHYLENE)IMIDAZOLIDINE", "inchikey": "DPWKYYLECGPXAV-DHZHZOJOSA-N", "inchi": "InChI=1S/C11H12ClN3O2/c12-10-4-2-1-3-9(10)7-14-6-5-13-11(14)8-15(16)17/h1-4,8,13H,5-7H2/b11-8+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccccc2Cl"}, {"compound_id": 3206571, "pref_name": "2-HYDROXY-4,6-BISMORPHOLINO-1,3,5-TRIAZIN", "inchikey": "ITWXPXDYRAKSPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N5O3/c17-11-13-9(15-1-5-18-6-2-15)12-10(14-11)16-3-7-19-8-4-16/h1-8H2,(H,12,13,14,17)", "smiles": "Oc1nc(nc(n1)N1CCOCC1)N1CCOCC1"}, {"compound_id": 3453693, "pref_name": "2-(5,7-DIFLUORO-1H-INDOL-3-YL)ACETIC ACID", "inchikey": "NTDMXSJQNSXGNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7F2NO2/c11-6-2-7-5(1-9(14)15)4-13-10(7)8(12)3-6/h2-4,13H,1H2,(H,14,15)", "smiles": "OC(=O)Cc1c[nH]c2c(F)cc(F)cc12"}, {"compound_id": 3257743, "pref_name": "4-ETHOXY-4-(ISOPROPYL)-1-METHYLCYCLOHEXENE", "inchikey": "RRBKCTRIOFQEIN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-5-13-12(10(2)3)8-6-11(4)7-9-12/h6,10H,5,7-9H2,1-4H3", "smiles": "O(CC)C1(CC=C(C)CC1)C(C)C"}, {"compound_id": 3234383, "pref_name": "ETHYL 3-(DIFLUOROMETHYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "MRQQMVMIANXDKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10F2N2O2/c1-3-14-8(13)5-4-12(2)11-6(5)7(9)10/h4,7H,3H2,1-2H3", "smiles": "CCOC(=O)c1cn(C)nc1C(F)F"}, {"compound_id": 3206672, "pref_name": "GADODIAMIDE HYDRATE", "inchikey": "XPCLDSMKWNNKOM-UHFFFAOYSA-K", "inchi": "InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3", "smiles": "O.[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O"}, {"compound_id": 3456613, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENOXY-1H-PYRROL-2(5H)-ONE", "inchikey": "JIUCMAHZFGLDDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O2S/c1-14-13-23(19(24)18(14)25-15-9-5-4-6-10-15)21(2,3)20-22-16-11-7-8-12-17(16)26-20/h4-12H,13H2,1-3H3", "smiles": "CC1=C(Oc2ccccc2)C(=O)N(C1)C(C)(C)c3nc4ccccc4s3"}, {"compound_id": 3228422, "pref_name": "FULVINE", "inchikey": "PSUFRPOAICRSTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3", "smiles": "CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)C"}, {"compound_id": 3432424, "pref_name": "(-)-ISOLARICIRESINOL", "inchikey": "OGFXBIXJCWAUCH-WAWZGNHOSA-N", "inchi": "InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m1/s1", "smiles": "COc1cc2C[C@H](CO)[C@@H](CO)[C@H](c3ccc(O)c(OC)c3)c2cc1O"}, {"compound_id": 3456408, "pref_name": "NIMBINOLIDE", "inchikey": "WTTCJLFMXWGQPJ-BLGKSQOBSA-N", "inchi": "InChI=1S/C30H36O11/c1-13-15(16-11-21(34)41-26(16)35)10-17-22(13)30(5)18(12-20(33)37-6)29(4)19(32)8-9-28(3,27(36)38-7)24(29)23(25(30)40-17)39-14(2)31/h8-9,11,15,17-18,21,23-25,34H,10,12H2,1-7H3/t15-,17-,18-,21?,23-,24+,25-,28-,29+,30-/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@]2(C)[C@@H]([C@@H](OC(=O)C)[C@H]3O[C@@H]4C[C@H](C(=C4[C@@]13C)C)C5=CC(O)OC5=O)[C@@](C)(C=CC2=O)C(=O)OC"}, {"compound_id": 3447243, "pref_name": "HATIVENE B", "inchikey": "NGGYLLJIBWFQCM-CBDZXSNBSA-N", "inchi": "InChI=1S/C29H44O11/c1-14(2)25(33)40-24-19(32)11-20-27(6,21-9-18-10-23(34-7)39-26(18)38-21)15(3)8-22(37-17(5)31)28(20,12-35-16(4)30)29(24)13-36-29/h14-15,18-24,26,32H,8-13H2,1-7H3/t15-,18+,19-,20-,21+,22+,23+,24+,26-,27+,28+,29-/m1/s1", "smiles": "CO[C@@H]1C[C@@H]2C[C@H](O[C@@H]2O1)[C@@]3(C)[C@H](C)C[C@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H]3C[C@@H](O)[C@H](OC(=O)C(C)C)[C@]45CO5"}, {"compound_id": 3229847, "pref_name": "HISTRIONICOTOXIN", "inchikey": "JBRYWENFVHQBGY-AFVFYVOOSA-N", "inchi": "InChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/b7-5-,12-6-/t16-,17-,18+,19-/m1/s1", "smiles": "O[C@H]1CCC[C@]2(CCC[C@@H](CC=C/C#C)N2)[C@@H]1C=C/C#C"}, {"compound_id": 3430798, "pref_name": "(E)-1-(4-CHLOROPHENYL)-3-(4-METHOXYPHENYL)-PROPENONE ", "inchikey": "RESSHTKZHPRDTR-NYYWCZLTSA-N", "inchi": "InChI=1S/C16H13ClO2/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11H,1H3/b11-4+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 3201016, "pref_name": "RCS-4", "inchikey": "OZCYJKDWRUIFFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO2/c1-3-4-7-14-22-15-19(18-8-5-6-9-20(18)22)21(23)16-10-12-17(24-2)13-11-16/h5-6,8-13,15H,3-4,7,14H2,1-2H3", "smiles": "CCCCCn1cc(C(=O)c2ccc(OC)cc2)c2ccccc12"}, {"compound_id": 3455881, "pref_name": "(E)-N-(CYANOMETHOXY)-2-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "RTRSYUFSUKLHII-VGOFMYFVSA-N", "inchi": "InChI=1S/C10H11N5O3/c1-10(2)5-8(15-18-10)13-9(16)7(6-12)14-17-4-3-11/h4-5H2,1-2H3,(H,13,15,16)/b14-7+", "smiles": "CC1(C)CC(=NO1)NC(=O)\\C(=N\\OCC#N)\\C#N"}, {"compound_id": 3436853, "pref_name": "2-[(Z)-1-(4-AMINOPHENYL)ETHYLIDENE]-N,N-DIPROP-2-ENYLHYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "ZJLHUEBUUJXBBE-ATVHPVEESA-N", "inchi": "InChI=1S/C15H20N4S/c1-4-10-19(11-5-2)15(20)18-17-12(3)13-6-8-14(16)9-7-13/h4-9H,1-2,10-11,16H2,3H3,(H,18,20)/b17-12-", "smiles": "C\\C(=N\\NC(=S)N(CC=C)CC=C)\\c1ccc(N)cc1"}, {"compound_id": 3441839, "pref_name": "ETHYL 2-(3-(4-CHLOROOXAZOL-5-YL)-1H-INDOL-1-YL)ACETATE", "inchikey": "STHIQJLRTBLMFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2O3/c1-2-20-13(19)8-18-7-11(14-15(16)17-9-21-14)10-5-3-4-6-12(10)18/h3-7,9H,2,8H2,1H3", "smiles": "CCOC(=O)Cn1cc(c2ocnc2Cl)c3ccccc13"}, {"compound_id": 3259221, "pref_name": "DISODIUM 5-[(3-CARBOXYLATO-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)(2,6-DICHLOROPHENYL)METHYL]-3-METHYLSALICYLATE", "inchikey": "JROAZQFKSSYEBL-UHFFFAOYSA-L", "inchi": "InChI=1/C23H16Cl2O6.2Na/c1-10-6-12(8-14(20(10)26)22(28)29)18(19-16(24)4-3-5-17(19)25)13-7-11(2)21(27)15(9-13)23(30)31;;/h3-9,26H,1-2H3,(H,28,29)(H,30,31);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(C=C(C1=O)C)=C(C=2C=C(C(=O)[O-])C(O)=C(C2)C)C=3C(Cl)=CC=CC3Cl"}, {"compound_id": 3246722, "pref_name": "4-(1,1-DIMETHYLETHYL)BENZENEMETHANOL", "inchikey": "FVEINXLJOJPHLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3", "smiles": "CC(C)(C)c1ccc(CO)cc1"}, {"compound_id": 3218257, "pref_name": "2-METHYLUNDECYL METHACRYLATE", "inchikey": "CZLJBVBCHWWLFD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O2/c1-5-6-7-8-9-10-11-12-15(4)13-18-16(17)14(2)3/h15H,2,5-13H2,1,3-4H3", "smiles": "O=C(OCC(C)CCCCCCCCC)C(=C)C"}, {"compound_id": 3227111, "pref_name": "ANDROST-1-EN-3-ONE, 17-[(1-METHOXYCYCLOHEXYL)OXY]-, (5.ALPHA., 17.BETA.)- (9CI)", "inchikey": "AGGYYWICUTUTCC-NMTVEPIMSA-N", "inchi": "InChI=1S/C26H40O3/c1-24-15-11-19(27)17-18(24)7-8-20-21-9-10-23(25(21,2)16-12-22(20)24)29-26(28-3)13-5-4-6-14-26/h11,15,18,20-23H,4-10,12-14,16-17H2,1-3H3/t18-,20-,21-,22-,23-,24-,25-/m0/s1", "smiles": "COC1(CCCCC1)O[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C"}, {"compound_id": 3432983, "pref_name": "3-{[[BIS-(2-METHOXY-ETHOXY)-PHOSPHORYL]-(2-FLUORO-PHENYL)-METHYL]-AMINO}-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID 2-PHENOXY-ETHYL ESTER", "inchikey": "KPAKIRWVLRNXTP-YYDJUVGSSA-N", "inchi": "InChI=1S/C26H32FN2O8PS/c1-32-13-17-36-38(31,37-18-14-33-2)24(21-11-7-8-12-23(21)27)29-25(39-3)22(19-28)26(30)35-16-15-34-20-9-5-4-6-10-20/h4-12,24,29H,13-18H2,1-3H3/b25-22+", "smiles": "COCCOP(=O)(OCCOC)C(N\\C(=C(\\C#N)/C(=O)OCCOc1ccccc1)\\SC)c2ccccc2F"}, {"compound_id": 3222774, "pref_name": "ISOPROPYL 2-METHYLBUTYRATE", "inchikey": "DIRDKDDFAMNBNY-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3/t7-/m0/s1", "smiles": "CCC(C)C(=O)OC(C)C"}, {"compound_id": 3216449, "pref_name": "OCTADECYL 2-METHYL-3-(TRIDECYLTHIO)PROPIONATE", "inchikey": "CUFPJSAZAYYDAT-UHFFFAOYSA-N", "inchi": "InChI=1/C35H70O2S/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-37-35(36)34(3)33-38-32-30-28-26-24-22-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCC)C(C)CSCCCCCCCCCCCCC"}, {"compound_id": 3224307, "pref_name": "2-PHENYLETHYL TRICHLOROACETATE", "inchikey": "ZIOAZUXFQCBCKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl3O2/c11-10(12,13)9(14)15-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "ClC(Cl)(Cl)C(=O)OCCc1ccccc1"}, {"compound_id": 3203461, "pref_name": "PROPANEDIAMIDE, N,N'-DIPHENYL-", "inchikey": "YYAQOJILQOVUSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O2/c18-14(16-12-7-3-1-4-8-12)11-15(19)17-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)(H,17,19)", "smiles": "O=C(CC(=O)Nc1ccccc1)Nc1ccccc1"}, {"compound_id": 3436176, "pref_name": "2-(2-CHLOROPHENYL)-7-METHYL-4H-CHROMEN-4-ONE", "inchikey": "XWPDICRYZRDVEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClO2/c1-10-6-7-12-14(18)9-16(19-15(12)8-10)11-4-2-3-5-13(11)17/h2-9H,1H3", "smiles": "Cc1ccc2C(=O)C=C(Oc2c1)c3ccccc3Cl"}, {"compound_id": 3445797, "pref_name": "N-BENZYL-N-[3-(4-OXO-4H-BENZOPYRANE-2-YL)BENZYL]-3-PHENYL-ACRYLAMIDE", "inchikey": "MHOQTAQTRFPBAW-VHEBQXMUSA-N", "inchi": "InChI=1S/C32H25NO3/c34-29-21-31(36-30-17-8-7-16-28(29)30)27-15-9-14-26(20-27)23-33(22-25-12-5-2-6-13-25)32(35)19-18-24-10-3-1-4-11-24/h1-21H,22-23H2/b19-18+", "smiles": "O=C(\\C=C\\c1ccccc1)N(Cc2ccccc2)Cc3cccc(c3)C4=CC(=O)c5ccccc5O4"}, {"compound_id": 3208879, "pref_name": "DL-2-(2,4-DINITROANILINO)-4-(METHYLSULPHINYL)BUTYRIC ACID", "inchikey": "FTOHDWRUZIRPDU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13N3O7S/c1-22(21)5-4-9(11(15)16)12-8-3-2-7(13(17)18)6-10(8)14(19)20/h2-3,6,9,12H,4-5H2,1H3,(H,15,16)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCS(=O)C"}, {"compound_id": 3212421, "pref_name": "METHYL NONADECAN-1-OATE", "inchikey": "BDXAHSJUDUZLDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2/h3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3219282, "pref_name": "(3-METHYL-2-FURYL)METHYL VALERATE", "inchikey": "VYDQCRQZKDOHND-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O3/c1-3-4-5-11(12)14-8-10-9(2)6-7-13-10/h6-7H,3-5,8H2,1-2H3", "smiles": "CCCCC(=O)OCc1c(C)cco1"}, {"compound_id": 3455902, "pref_name": "RAC-ETHYL 4-(2-BENZYLBUTOXY)BENZOATE", "inchikey": "XNOWSKXVYKQLBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O3/c1-3-16(14-17-8-6-5-7-9-17)15-23-19-12-10-18(11-13-19)20(21)22-4-2/h5-13,16H,3-4,14-15H2,1-2H3", "smiles": "CCOC(=O)c1ccc(OCC(CC)Cc2ccccc2)cc1"}, {"compound_id": 3230373, "pref_name": "6BETA-HYDROXYNALTREXONE", "inchikey": "JLVNEHKORQFVQJ-PYIJOLGTSA-N", "inchi": "InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1", "smiles": "O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45"}, {"compound_id": 3200049, "pref_name": "1-ETHYL-3-METHYLIMIDAZOL-3-IUM", "inchikey": "VRFOKYHDLYBVAL-UHFFFAOYSA-M", "smiles": "C(C)OS(=O)(=O)[O-].C(C)[N+]1=CN(C=C1)C"}, {"compound_id": 3452438, "pref_name": "6-[7-(DIETHYLAMINO)-2-OXO-2H-CHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-SULFONAMIDE", "inchikey": "ZLTHZFRZJSQUNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N5O4S2/c1-3-21(4-2)11-6-5-10-7-12(15(23)26-14(10)8-11)13-9-22-16(19-13)27-17(20-22)28(18,24)25/h5-9H,3-4H2,1-2H3,(H2,18,24,25)", "smiles": "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3cn4nc(sc4n3)S(=O)(=O)N"}, {"compound_id": 3249000, "pref_name": "QUINOLIN-5-OL", "inchikey": "GYESAYHWISMZOK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H", "smiles": "OC1=CC=CC2=NC=CC=C12"}, {"compound_id": 3215132, "pref_name": "5-CHLORO-O-CRESOL", "inchikey": "KKFPXGXMSBBNJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3", "smiles": "Cc1c(O)cc(Cl)cc1"}, {"compound_id": 3204637, "pref_name": "3,4-DIHYDRO-2,2,4-TRIMETHYL-2H-QUINOLINE-1-ETHANOL", "inchikey": "UTQYEARNAQZWGU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21NO/c1-11-10-14(2,3)15(8-9-16)13-7-5-4-6-12(11)13/h4-7,11,16H,8-10H2,1-3H3", "smiles": "OCCN1C=2C=CC=CC2C(C)CC1(C)C"}, {"compound_id": 3204372, "pref_name": "HYDRAZINECARBOTHIOAMIDE, 2-PHENYL-", "inchikey": "JDXKTOBMLZLCSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3S/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)", "smiles": "NC(=S)NNc1ccccc1"}, {"compound_id": 3260537, "pref_name": "ISOSORBIDE DICAPRYLATE", "inchikey": "BIOGOMUNGWOQHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O6/c1-3-5-7-9-11-13-19(23)27-17-15-25-22-18(16-26-21(17)22)28-20(24)14-12-10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3", "smiles": "CCCCCCCC(=O)OC1COC2C(COC12)OC(=O)CCCCCCC"}, {"compound_id": 3450732, "pref_name": "6-(BENZO[D][1,3]DIOXOL-5-YL)-4,5-DIHYDRO-4-(4-METHOXYPHENYL)-2H-INDAZOL-3-OL", "inchikey": "HCRSZCMEVZQTNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N2O4/c1-25-15-5-2-12(3-6-15)16-8-14(9-17-20(16)21(24)23-22-17)13-4-7-18-19(10-13)27-11-26-18/h2-7,9-10,16H,8,11H2,1H3,(H2,22,23,24)", "smiles": "COc1ccc(cc1)C2CC(=Cc3n[nH]c(O)c23)c4ccc5OCOc5c4"}, {"compound_id": 3254366, "pref_name": "1-[(3-METHYL-5-OXO-1-PHENYL-2-PYRAZOLIN-4-YL)AZO]ANTHRAQUINONE", "inchikey": "UKHANRPQRABKCI-UHFFFAOYSA-N", "inchi": "InChI=1/C24H16N4O3/c1-14-21(24(31)28(27-14)15-8-3-2-4-9-15)26-25-19-13-7-12-18-20(19)23(30)17-11-6-5-10-16(17)22(18)29/h2-13,21H,1H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(N=NC4C(=O)N(N=C4C)C=5C=CC=CC5)=CC=CC13"}, {"compound_id": 2320785, "pref_name": "TECALCET", "inchikey": "ZVQUCWXZCKWZBP-CQSZACIVSA-N", "inchi": "InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1", "smiles": "COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1"}, {"compound_id": 3435307, "pref_name": "3-NITRO-BENZOIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "LCTJKHBVGADWKI-AJHZIAPWSA-N", "inchi": "InChI=1S/C28H23NO10/c1-34-22-9-16(10-23(35-2)26(22)39-27(30)14-4-3-5-18(7-14)29(32)33)24-19-11-21-20(37-13-38-21)8-15(19)6-17-12-36-28(31)25(17)24/h3-5,7-11,17,24-25H,6,12-13H2,1-2H3/t17-,24+,25-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC(=O)c2cccc(c2)[N+](=O)[O-])[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 2125418, "pref_name": "TERAZOSIN HYDROCHLORIDE", "inchikey": "NZMOFYDMGFQZLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N5O4.ClH.2H2O/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;;;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H;2*1H2", "smiles": "COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl.O.O"}, {"compound_id": 3209885, "pref_name": "FLUSOXOLOL", "inchikey": "CYCXZGUVPDRYLG-FQEVSTJZSA-N", "inchi": "InChI=1S/C22H30FNO4/c1-17(2)24-15-20(25)16-28-22-9-7-21(8-10-22)27-14-13-26-12-11-18-3-5-19(23)6-4-18/h3-10,17,20,24-25H,11-16H2,1-2H3/t20-/m0/s1", "smiles": "CC(C)NC[C@H](O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1"}, {"compound_id": 3451417, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-{[4-(TRIFLUOROMETHYL)PHENYL]METHYLIDENE}PROPANEHYDRAZIDE", "inchikey": "TUJGPCMBJVILQQ-CCVNUDIWSA-N", "inchi": "InChI=1S/C23H18F4N2O/c1-15(18-9-12-20(21(24)13-18)17-5-3-2-4-6-17)22(30)29-28-14-16-7-10-19(11-8-16)23(25,26)27/h2-15H,1H3,(H,29,30)/b28-14+", "smiles": "CC(C(=O)N\\N=C\\c1ccc(cc1)C(F)(F)F)c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3197854, "pref_name": "1-(2-ETHYLBUTYL)CYCLOHEXANECARBONYL CHLORIDE", "inchikey": "LAMMLENPKIOKSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23ClO/c1-3-11(4-2)10-13(12(14)15)8-6-5-7-9-13/h11H,3-10H2,1-2H3", "smiles": "CCC(CC)CC1(CCCCC1)C(Cl)=O"}, {"compound_id": 3440884, "pref_name": "N-(2-FLUOROPHENYL)-5-METHYL-7-(TRIFLUOROMETHYL)-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "LETRXVQKQYVITN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F4N5O2S/c1-7-18-10(13(15,16)17)6-11-19-12(20-22(7)11)25(23,24)21-9-5-3-2-4-8(9)14/h2-6,21H,1H3", "smiles": "Cc1nc(cc2nc(nn12)S(=O)(=O)Nc3ccccc3F)C(F)(F)F"}, {"compound_id": 2318880, "pref_name": "ACESULFAME POTASSIUM", "inchikey": "WBZFUFAFFUEMEI-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1", "smiles": "CC1=CC(=O)[N-]S(=O)(=O)O1.[K+]"}, {"compound_id": 3453287, "pref_name": "5-(DIMETHYLAMINO)-2-(3-(TRIFLUOROMETHYL)PHENYL)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "LMHPPQVCRNKSSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15F3N2S2/c1-19(2)12-7-20-13(9-18,21-8-12)10-4-3-5-11(6-10)14(15,16)17/h3-6,12H,7-8H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3443670, "pref_name": "4-(2-(PIPERIDIN-1-YL)ETHYL)-7-PROPYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "ABRAHWTUPBLLGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N2O2/c1-2-6-15-7-8-16-17(13-15)22-14-18(21)20(16)12-11-19-9-4-3-5-10-19/h7-8,13H,2-6,9-12,14H2,1H3", "smiles": "CCCc1ccc2N(CCN3CCCCC3)C(=O)COc2c1"}, {"compound_id": 3208380, "pref_name": "CYCLOPENTANONE, 2-HEPTYLIDENE-", "inchikey": "PBNMXJOZTAVFCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h8H,2-7,9-10H2,1H3", "smiles": "CCCCCCC=C1/CCCC1=O"}, {"compound_id": 2319916, "pref_name": "XIPAMIDE", "inchikey": "MTZBBNMLMNBNJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)", "smiles": "Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O"}, {"compound_id": 3236552, "pref_name": "2,2-DIMETHYLBUTANE", "inchikey": "HNRMPXKDFBEGFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3", "smiles": "CCC(C)(C)C"}, {"compound_id": 3254094, "pref_name": "BATOPRAZINE", "inchikey": "MTYYDFXUUJQQRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2/c16-12-5-4-10-2-1-3-11(13(10)17-12)15-8-6-14-7-9-15/h1-5,14H,6-9H2", "smiles": "O=C1Oc2c(cccc2N3CCNCC3)C=C1"}, {"compound_id": 3442584, "pref_name": "7-ALLYL-5-BENZYL-4,4-DIOXO-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "FQGQCZCSOQZSFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O3S2/c1-2-8-16-13-10-21-11-14(13)22(19,20)17(15(16)18)9-12-6-4-3-5-7-12/h2-7,10-11H,1,8-9H2", "smiles": "C=CCN1C(=O)N(Cc2ccccc2)S(=O)(=O)c3cscc13"}, {"compound_id": 3250409, "pref_name": "TETRAHYDRO-1,3-BIS(HYDROXYMETHYL)-1,3,5-TRIAZIN-2(1H)-ONE", "inchikey": "PEFFWBKKAGDQJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N3O3/c9-3-7-1-6-2-8(4-10)5(7)11/h6,9-10H,1-4H2", "smiles": "OCN1CNCN(CO)C1=O"}, {"compound_id": 3448355, "pref_name": "8-MESITYL-9-OXO-2,4,5,9-TETRAHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPIN-7-YL PIVALATE", "inchikey": "GBEQOKFQIHOPFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O4/c1-13-11-14(2)16(15(3)12-13)17-18(24)22-7-9-26-10-8-23(22)19(17)27-20(25)21(4,5)6/h11-12H,7-10H2,1-6H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)N3CCOCCN3C2=O)c(C)c1"}, {"compound_id": 3212078, "pref_name": "TRIDECAN-7-YL ACETATE", "inchikey": "PCPNTHIGZZIBJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-4-6-8-10-12-15(17-14(3)16)13-11-9-7-5-2/h15H,4-13H2,1-3H3", "smiles": "CCCCCCC(CCCCCC)OC(=O)C"}, {"compound_id": 3236689, "pref_name": "ALPHA-ACETYLDIGOXIN", "inchikey": "KIOXJNPWRPISHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H66O15/c1-21-39(49)33(55-23(3)44)18-38(53-21)58-40-22(2)54-36(17-32(40)46)52-20-28-14-26(45)15-37(57-28)56-27-8-10-41(4)25(13-27)6-7-30-31(41)16-34(47)42(5)29(9-11-43(30,42)50)24-12-35(48)51-19-24/h12,21-22,25-34,36-40,45-47,49-50H,6-11,13-20H2,1-5H3", "smiles": "CC1OC(CC(OC(C)=O)C1O)OC1C(O)CC(OCC2CC(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)O2)OC1C"}, {"compound_id": 3259304, "pref_name": "7-CHLORO-N-(3-CHLORO-4-FLUOROPHENYL)-6-NITROQUINAZOLIN-4-AMINE", "inchikey": "ALJPGKSDBZFNBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl2FN4O2/c15-9-3-7(1-2-11(9)17)20-14-8-4-13(21(22)23)10(16)5-12(8)18-6-19-14/h1-6H,(H,18,19,20)", "smiles": "[O-][N+](=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1Cl"}, {"compound_id": 3246463, "pref_name": "(2Z)-2-[(4R)-1-[(1R)-2-CYCLOPROPYL-1-(2-FLUOROPHENYL)-2-OXOETHYL]-4-SULFANYLPIPERIDIN-3-YLIDENE]ACETALDEHYDE", "inchikey": "PRDQWPILASEJBX-QIXZXHIJSA-N", "inchi": "InChI=1S/C18H20FNO2S/c19-15-4-2-1-3-14(15)17(18(22)12-5-6-12)20-9-7-16(23)13(11-20)8-10-21/h1-4,8,10,12,16-17,23H,5-7,9,11H2/b13-8-/t16-,17-/m1/s1", "smiles": "c1ccc(c(c1)[C@H](C(=O)C1CC1)N1CC[C@H](/C(=CC=O)/C1)S)F"}, {"compound_id": 3455530, "pref_name": "3-(4-FLUOROPHENOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "VWHKXDZEMOKZRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12F4N2O/c1-11-9-16(12-3-2-4-13(10-12)18(20,21)22)17(24-23-11)25-15-7-5-14(19)6-8-15/h2-10H,1H3", "smiles": "Cc1cc(c(Oc2ccc(F)cc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3250854, "pref_name": "3-(PERFLUOROBUTYL)PROPANOIC ACID", "inchikey": "QWHCZVLZUPZGSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5F9O2/c8-4(9,2-1-3(17)18)5(10,11)6(12,13)7(14,15)16/h1-2H2,(H,17,18)", "smiles": "FC(F)(C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O"}, {"compound_id": 3244029, "pref_name": "ETHYL 3-(5-BROMO-1H-INDOL-3-YL)-2-CYANOACRYLATE", "inchikey": "WMWQSIMSDYVHMD-WEVVVXLNSA-N", "inchi": "InChI=1/C14H11BrN2O2/c1-2-19-14(18)9(7-16)5-10-8-17-13-4-3-11(15)6-12(10)13/h3-6,8,17H,2H2,1H3", "smiles": "N#CC(=CC1=CNC=2C=CC(Br)=CC12)C(=O)OCC"}, {"compound_id": 3248394, "pref_name": "DIPHENYL ETHER, MONOCHLORO MONOISOBUTYL DERIVATIVE", "inchikey": "FVKJJSKXPNWUEA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10.C4H9ClO/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4(2)3-6-5/h1-10H;4H,3H2,1-2H3", "smiles": "CC(C)COCl.c1ccc(cc1)c2ccccc2"}, {"compound_id": 3237050, "pref_name": "4-CHLORO-6-TETRADECYL-M-CRESOL", "inchikey": "CUNQNPBLNXQQNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17-20(22)18(2)16-21(19)23/h16-17,23H,3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCCc1cc(Cl)c(C)cc1O"}, {"compound_id": 3259164, "pref_name": "3-METHYLDODECANOIC ACID", "inchikey": "KZNOWILOENIYSH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O2/c1-3-4-5-6-7-8-9-10-12(2)11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)", "smiles": "O=C(O)CC(C)CCCCCCCCC"}, {"compound_id": 3229336, "pref_name": "4-NITROPHENYL N2,N6-BIS[(PHENYLMETHOXY)CARBONYL]-L-LYSINATE", "inchikey": "DQKARZJTYUBTMX-VWLOTQADSA-N", "inchi": "InChI=1/C28H29N3O8/c32-26(39-24-16-14-23(15-17-24)31(35)36)25(30-28(34)38-20-22-11-5-2-6-12-22)13-7-8-18-29-27(33)37-19-21-9-3-1-4-10-21/h1-6,9-12,14-17,25H,7-8,13,18-20H2,(H,29,33)(H,30,34)", "smiles": "O=C(OCC=1C=CC=CC1)NCCCCC(NC(=O)OCC=2C=CC=CC2)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]"}, {"compound_id": 3199615, "pref_name": "DELUCEMINE", "inchikey": "MUGNLPWYHGOJEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F2N/c1-19-9-8-16(12-4-2-6-14(17)10-12)13-5-3-7-15(18)11-13/h2-7,10-11,16,19H,8-9H2,1H3", "smiles": "CNCCC(c1cccc(F)c1)c2cccc(F)c2"}, {"compound_id": 3456993, "pref_name": "O,O'-DIMETHYL ALPHA-(4-CYANOPHENOXYACETOXY)-ALPHA-(THIEN-2-YL)-METHYLPHOSPHONATE", "inchikey": "DRMNFJICCLLSJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16NO6PS/c1-20-24(19,21-2)16(14-4-3-9-25-14)23-15(18)11-22-13-7-5-12(10-17)6-8-13/h3-9,16H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(cc1)C#N)c2cccs2"}, {"compound_id": 3435817, "pref_name": "5-(4-BENZYLOXY-3-METHOXY-BENZYL)-3-(2,4-DIMETHOXYPHENYL)-4,5-DIHYDRO-ISOXAZOLE", "inchikey": "WVGKZTZYCLVSLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27NO5/c1-28-20-10-11-22(25(16-20)29-2)23-15-21(32-27-23)13-19-9-12-24(26(14-19)30-3)31-17-18-7-5-4-6-8-18/h4-12,14,16,21H,13,15,17H2,1-3H3", "smiles": "COc1ccc(C2=NOC(Cc3ccc(OCc4ccccc4)c(OC)c3)C2)c(OC)c1"}, {"compound_id": 3193334, "pref_name": "N-AMIDINOHEXANAMIDE", "inchikey": "DSLSNSBQZMOQQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N3O/c1-2-3-4-5-6(11)10-7(8)9/h2-5H2,1H3,(H4,8,9,10,11)", "smiles": "CCCCCC(=O)N=C(N)N"}, {"compound_id": 3254269, "pref_name": "DODECAN-2-OL", "inchikey": "XSWSEQPWKOWORN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12-13H,3-11H2,1-2H3", "smiles": "OC(C)CCCCCCCCCC"}, {"compound_id": 3241711, "pref_name": "4-HYDROXY-4'-METHYLBENZOPHENONE", "inchikey": "HPJMSFQWRMTUHT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12O2/c1-10-2-4-11(5-3-10)14(16)12-6-8-13(15)9-7-12/h2-9,15H,1H3", "smiles": "O=C(C1=CC=C(O)C=C1)C2=CC=C(C=C2)C"}, {"compound_id": 3234956, "pref_name": "ETHYL-TRIMETHYL-SILANE", "inchikey": "UKAJDOBPPOAZSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14Si/c1-5-6(2,3)4/h5H2,1-4H3", "smiles": "CC[Si](C)(C)C"}, {"compound_id": 3235534, "pref_name": "4-DODECYLPHENOL", "inchikey": "KJWMCPYEODZESQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3", "smiles": "CCCCCCCCCCCCc1ccc(O)cc1"}, {"compound_id": 3222770, "pref_name": "1-(4-CHLOROPHENYL)-2-(ETHYLAMINO)PROPAN-1-ONE", "inchikey": "RNBCGEIZCHBTGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO/c1-3-13-8(2)11(14)9-4-6-10(12)7-5-9/h4-8,13H,3H2,1-2H3", "smiles": "CCNC(C)C(=O)C1=CC=C(C=C1)Cl"}, {"compound_id": 3452433, "pref_name": "[6-[7-(DIETHYLAMINO)-2-OXO-2H-CHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-[N-(DIMETHYLAMINOMETHINO)]SULFONAMIDO-5-YL]METHANOL", "inchikey": "AJLWPBZGCIUQHA-WSDLNYQXSA-N", "inchi": "InChI=1S/C21H24N6O5S2/c1-5-26(6-2)14-8-7-13-9-15(19(29)32-17(13)10-14)18-16(11-28)27-20(23-18)33-21(24-27)34(30,31)22-12-25(3)4/h7-10,12,28H,5-6,11H2,1-4H3/b22-12+", "smiles": "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4sc(nn4c3CO)S(=O)(=O)\\N=C\\N(C)C"}, {"compound_id": 3244896, "pref_name": "7-(ACETYLOXY)-4-METHYL-2-BENZOPYRONE", "inchikey": "HXVZGASCDAGAPS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3", "smiles": "O=C1OC=2C=C(OC(=O)C)C=CC2C(=C1)C"}, {"compound_id": 3447439, "pref_name": "3-(4-CHLORO-5-(CYCLOHEXYLOXY)-2-FLUOROPHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "TYGLABWMKYNHOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClFNO4/c1-10(2)16-17(22)21(18(23)25-16)14-9-15(12(19)8-13(14)20)24-11-6-4-3-5-7-11/h8-9,11H,3-7H2,1-2H3", "smiles": "CC(=C1OC(=O)N(C1=O)c2cc(OC3CCCCC3)c(Cl)cc2F)C"}, {"compound_id": 3257608, "pref_name": "ETHYL 3-[[5-(ACETYLAMINO)-2-METHOXYPHENYL]AMINO]BUTYRATE", "inchikey": "RSQNACZIAAOUOS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22N2O4/c1-5-21-15(19)8-10(2)16-13-9-12(17-11(3)18)6-7-14(13)20-4/h6-7,9-10,16H,5,8H2,1-4H3,(H,17,18)", "smiles": "O=C(OCC)CC(NC1=CC(=CC=C1OC)NC(=O)C)C"}, {"compound_id": 3458400, "pref_name": "1,3-BIS(3-(1H-PYRAZOL-1-YL)BENZYL)-4-BENZYL-5-HYDROXY-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "BNJAFZYKRYBFLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H38N6O2/c46-38-36(20-19-30-11-3-1-4-12-30)42(28-32-15-7-17-34(25-32)44-23-9-21-40-44)39(47)43(37(38)27-31-13-5-2-6-14-31)29-33-16-8-18-35(26-33)45-24-10-22-41-45/h1-18,21-26,36-38,46H,19-20,27-29H2", "smiles": "OC1C(CCc2ccccc2)N(Cc3cccc(c3)n4cccn4)C(=O)N(Cc5cccc(c5)n6cccn6)C1Cc7ccccc7"}, {"compound_id": 3255890, "pref_name": "BENZYL ISOTHIOCYANATE", "inchikey": "MDKCFLQDBWCQCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2", "smiles": "c1ccc(cc1)CN=C=S"}, {"compound_id": 3212962, "pref_name": "SODIUM O-CHLORO-A-HYDROXYTOLUENE-A-SULPHONATE", "inchikey": "GNTOAAUIGPMRQD-UHFFFAOYSA-M", "inchi": "InChI=1/C7H7ClO4S.Na/c8-6-4-2-1-3-5(6)7(9)13(10,11)12;/h1-4,7,9H,(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C(O)C=1C=CC=CC1Cl"}, {"compound_id": 3226820, "pref_name": "ETHANOL, 2-[2-(4-METHYLPHENOXY)ETHOXY]-", "inchikey": "DXYXGWDDTLAPGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O3/c1-10-2-4-11(5-3-10)14-9-8-13-7-6-12/h2-5,12H,6-9H2,1H3", "smiles": "Cc1ccc(OCCOCCO)cc1"}, {"compound_id": 3445283, "pref_name": "4-(2-HYDROXYPHENYL)-6-(3'-METHYLPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "HAJPZZQLMMLXOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O/c1-11-5-4-6-12(9-11)14-10-15(20-17(18)19-14)13-7-2-3-8-16(13)21/h2-10,21H,1H3,(H2,18,19,20)", "smiles": "Cc1cccc(c1)c2cc(nc(N)n2)c3ccccc3O"}, {"compound_id": 3239049, "pref_name": "TETRADECANAMIDE, N-[4-CHLORO-3-[[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]-", "inchikey": "UDVIVSCMZQLZQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-27(38)34-21-14-15-22(31)25(18-21)35-26-19-28(39)37(36-26)29-23(32)16-20(30)17-24(29)33/h14-18H,2-13,19H2,1H3,(H,34,38)(H,35,36)", "smiles": "CCCCCCCCCCCCCC(=O)Nc1cc(NC2=NN(C(=O)C2)c2c(Cl)cc(Cl)cc2Cl)c(Cl)cc1"}, {"compound_id": 3452175, "pref_name": "2-AMINO-4-(2-HYDROXY-PHENYL)-6-[4-(2-OXO-2HCHROMEN-4-YLAMINO)-PHENYL]-NICOTINONITRILE", "inchikey": "DLQHTIFWTPVZGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18N4O3/c28-15-21-20(18-5-1-3-7-24(18)32)13-22(31-27(21)29)16-9-11-17(12-10-16)30-23-14-26(33)34-25-8-4-2-6-19(23)25/h1-14,30,32H,(H2,29,31)", "smiles": "Nc1nc(cc(c2ccccc2O)c1C#N)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3201767, "pref_name": "2,7-DIMETHYLPYRENE", "inchikey": "GSKHIRFMTJUBSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14/c1-11-7-13-3-5-15-9-12(2)10-16-6-4-14(8-11)17(13)18(15)16/h3-10H,1-2H3", "smiles": "Cc1cc2ccc3cc(C)cc4ccc(c1)c2c34"}, {"compound_id": 3440906, "pref_name": "2-(CYCLOPENTYLAMINO)-7,7-DIMETHYL-7,8-DIHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "APMVGNPBLZECRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O/c1-15(2)7-12-11(13(19)8-15)9-16-14(18-12)17-10-5-3-4-6-10/h9-10H,3-8H2,1-2H3,(H,16,17,18)", "smiles": "CC1(C)CC(=O)c2cnc(NC3CCCC3)nc2C1"}, {"compound_id": 3426565, "pref_name": "4'-(2-BUTYL-BENZOIMIDAZOL-1-YLMETHYL)-BIPHENYL-2-CARBOXYLIC ACID", "inchikey": "TVNBFJNQCWCHHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N2O2/c1-2-3-12-24-26-22-10-6-7-11-23(22)27(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25(28)29/h4-11,13-16H,2-3,12,17H2,1H3,(H,28,29)", "smiles": "CCCCc1nc2ccccc2n1Cc3ccc(cc3)c4ccccc4C(=O)O"}, {"compound_id": 3217982, "pref_name": "3-PHENYL-N-[1-[(PHENYLMETHOXY)CARBONYL]-L-PROLYL]-L-ALANINE", "inchikey": "GMUYSWQSSRROPG-OALUTQOASA-N", "inchi": "InChI=1/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27)", "smiles": "O=C(OCC=1C=CC=CC1)N2CCCC2C(=O)NC(C(=O)O)CC=3C=CC=CC3"}, {"compound_id": 3449360, "pref_name": "1-(3,4-DICHLOROPHENYL)-3-METHYL-6-(TRIFLUOROMETHYL)PYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "DAEXODVYQNFLBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl2F3N3S2/c1-5-9-10(19-12(13(16,17)18)23-11(9)22)21(20-5)6-2-3-7(14)8(15)4-6/h2-4H,1H3", "smiles": "Cc1nn(c2N=C(SC(=S)c12)C(F)(F)F)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3458186, "pref_name": "2,3,4-TRIHIDROXYBENZALDEHYDE-4-PHENYLSEMICARBAZONE", "inchikey": "VKJYSKKTGHAQPO-OVCLIPMQSA-N", "inchi": "InChI=1S/C14H13N3O4/c18-11-7-6-9(12(19)13(11)20)8-15-17-14(21)16-10-4-2-1-3-5-10/h1-8,18-20H,(H2,16,17,21)/b15-8+", "smiles": "Oc1ccc(\\C=N\\NC(=O)Nc2ccccc2)c(O)c1O"}, {"compound_id": 3217923, "pref_name": "TRI(METHOXYMETHYL)MELAMINE", "inchikey": "QRUPLLGJMSYASL-UHFFFAOYSA-N", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(COC))N"}, {"compound_id": 2124266, "pref_name": "INDINAVIR SULFATE", "inchikey": "NUBQKPWHXMGDLP-BDEHJDMKSA-N", "inchi": "InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1", "smiles": "CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O"}, {"compound_id": 3442221, "pref_name": "(Z)-4,6-DIMETHOXY-3',4'-DIMETHYLAURONE", "inchikey": "KETSPFCETWJDAR-IUXPMGMMSA-N", "inchi": "InChI=1S/C19H18O4/c1-11-5-6-13(7-12(11)2)8-17-19(20)18-15(22-4)9-14(21-3)10-16(18)23-17/h5-10H,1-4H3/b17-8-", "smiles": "COc1cc(OC)c2C(=O)\\C(=C\\c3ccc(C)c(C)c3)\\Oc2c1"}, {"compound_id": 3437071, "pref_name": "5-(2-(4-((2,4-DIOXOTHIAZOLIDIN-5-YLIDENE)METHYL)PHENOXY)ACETYL)-2-HYDROXYBENZAMIDE", "inchikey": "SDVOVHJJCGDIDV-APSNUPSMSA-N", "inchi": "InChI=1S/C19H14N2O6S/c20-17(24)13-8-11(3-6-14(13)22)15(23)9-27-12-4-1-10(2-5-12)7-16-18(25)21-19(26)28-16/h1-8,22H,9H2,(H2,20,24)(H,21,25,26)/b16-7-", "smiles": "NC(=O)c1cc(ccc1O)C(=O)COc2ccc(\\C=C\\3/SC(=O)NC3=O)cc2"}, {"compound_id": 3254900, "pref_name": "N,N,N',N'-TETRAMETHYL-1,3-BUTANEDIAMINE", "inchikey": "AXFVIWBTKYFOCY-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H20N2/c1-8(10(4)5)6-7-9(2)3/h8H,6-7H2,1-5H3/t8-/m1/s1", "smiles": "CC(CCN(C)C)N(C)C"}, {"compound_id": 3228208, "pref_name": "2-(4-CHLORO-2-METHYLPHENOXY)ACETAMIDE", "inchikey": "GHAWJVBLTIWITR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO2/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H2,11,12)", "smiles": "Cc1cc(Cl)ccc1OCC(=O)N"}, {"compound_id": 3220286, "pref_name": "PROPANE, 1,3-DIBROMO-1,1-DIFLUORO-", "inchikey": "PRAYGQDVLDHWHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Br2F2/c4-2-1-3(5,6)7/h1-2H2", "smiles": "FC(F)(Br)CCBr"}, {"compound_id": 3243248, "pref_name": "CHLORODIMETHYLOCTADECYLSILANE", "inchikey": "GZGREZWGCWVAEE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H43ClSi/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2,3)21/h4-20H2,1-3H3", "smiles": "Cl[Si](C)(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3239572, "pref_name": "4-[(3-FLUOROPHENYL)METHYLENE]-2-PHENYLOXAZOL-5(4H)-ONE", "inchikey": "LEYZNNGXVVKDGN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H10FNO2/c17-13-8-4-5-11(9-13)10-14-16(19)20-15(18-14)12-6-2-1-3-7-12/h1-10H", "smiles": "O=C1OC(=NC1=CC=2C=CC=C(F)C2)C=3C=CC=CC3"}, {"compound_id": 3217606, "pref_name": "N,N-BIS(2-ETHYLHEXYL)-5-METHYL-1H-BENZOTRIAZOLE-1-METHYLAMINE", "inchikey": "KPYHSKSQWKIIHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42N4/c1-6-10-12-21(8-3)17-27(18-22(9-4)13-11-7-2)19-28-24-15-14-20(5)16-23(24)25-26-28/h14-16,21-22H,6-13,17-19H2,1-5H3/t21-,22-/m1/s1", "smiles": "CCCCC(CC)CN(CC(CC)CCCC)Cn1nnc2c1ccc(C)c2"}, {"compound_id": 3460524, "pref_name": "N-(2-FLUOROPHENYL)-2-[(2-OXO-3-(4-METHOXYPHENYL)-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]-ACETAMIDE", "inchikey": "MIWREISQJJQVQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18FN5O3S/c1-34-16-12-10-15(11-13-16)22-24(33)29-23-17-6-2-4-8-19(17)28-25(31(23)30-22)35-14-21(32)27-20-9-5-3-7-18(20)26/h2-13H,14H2,1H3,(H,27,32)", "smiles": "COc1ccc(cc1)C2=NN3C(=Nc4ccccc4C3=NC2=O)SCC(=O)Nc5ccccc5F"}, {"compound_id": 3436299, "pref_name": "4-BENZYL-2-(3-MORPHOLIN-4-YLPROPYL)-6-PHENYL-2HPYRIDAZIN-3-ONE", "inchikey": "ZQKOMTHTMLMRLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O2/c28-24-22(18-20-8-3-1-4-9-20)19-23(21-10-5-2-6-11-21)25-27(24)13-7-12-26-14-16-29-17-15-26/h1-6,8-11,19H,7,12-18H2", "smiles": "O=C1N(CCCN2CCOCC2)N=C(C=C1Cc3ccccc3)c4ccccc4"}, {"compound_id": 3237550, "pref_name": "(1S,5R)-(-)-2-OXABICYCLO(3.3.0) OCT-6-EN-3-ONE", "inchikey": "RYBPGUMSFWGGLP-WDSKDSINSA-N", "inchi": "InChI=1S/C7H8O2/c8-7-4-5-2-1-3-6(5)9-7/h1-2,5-6H,3-4H2/t5-,6-/m0/s1", "smiles": "O=C1C[C@@H]2C=CC[C@@H]2O1"}, {"compound_id": 3216430, "pref_name": "N,N',N'',N'''-(1,5-PENTANEDIYLIDENE)TETRAKISMETHACRYLAMIDE", "inchikey": "HZCZYBXRDUQHHO-UHFFFAOYSA-N", "inchi": "InChI=1/C21H32N4O4/c1-12(2)18(26)22-16(23-19(27)13(3)4)10-9-11-17(24-20(28)14(5)6)25-21(29)15(7)8/h16-17H,1,3,5,7,9-11H2,2,4,6,8H3,(H,22,26)(H,23,27)(H,24,28)(H,25,29)", "smiles": "O=C(NC(NC(=O)C(=C)C)CCCC(NC(=O)C(=C)C)NC(=O)C(=C)C)C(=C)C"}, {"compound_id": 3214298, "pref_name": "2,2'-METHYLENEBIS[4-SEC-BUTYL-6-TERT-BUTYLPHENOL]", "inchikey": "PAMOFRNFPOZAHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C29H44O2/c1-11-18(3)20-13-22(26(30)24(16-20)28(5,6)7)15-23-14-21(19(4)12-2)17-25(27(23)31)29(8,9)10/h13-14,16-19,30-31H,11-12,15H2,1-10H3", "smiles": "OC=1C(=CC(=CC1C(C)(C)C)C(C)CC)CC2=CC(=CC(=C2O)C(C)(C)C)C(C)CC"}, {"compound_id": 2125406, "pref_name": "TELITHROMYCIN", "inchikey": "LJVAJPDWBABPEJ-PNUFFHFMSA-N", "inchi": "InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C"}, {"compound_id": 3215456, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENE-2,5-DIMETHANOL", "inchikey": "ZFZDWMXUMXACHS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c13-5-7-1-10-8-3-9(6-14)11(4-8)12(10)2-7/h7-14H,1-6H2", "smiles": "OCC1CC2C3CC(CO)C(C3)C2C1"}, {"compound_id": 3446429, "pref_name": "N-(5-CHLORO-7-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-2-YL)ACETAMIDE", "inchikey": "UNFUAJOVXFYJSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4O/c1-10(21)17-13-6-5-11-12(16)9-14(19-15(11)18-13)20-7-3-2-4-8-20/h5-6,9H,2-4,7-8H2,1H3,(H,17,18,19,21)", "smiles": "CC(=O)Nc1ccc2c(Cl)cc(nc2n1)N3CCCCC3"}, {"compound_id": 3239592, "pref_name": "BENZYL ISOOCTYL PHTHALATE", "inchikey": "OJTKBTGQAKWTED-UHFFFAOYSA-N", "inchi": "InChI=1/C23H28O4/c1-17(2)9-5-4-8-16-26-22(24)20-10-6-7-11-21(20)23(25)27-19-14-12-18(3)13-15-19/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)C)C=2C=CC=CC2C(=O)OCCCCCC(C)C"}, {"compound_id": 3440264, "pref_name": "2-(DICHLOROMETHYL)-1,3-DIOXANE", "inchikey": "OMRMCFSLICZPLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Cl2O2/c6-4(7)5-8-2-1-3-9-5/h4-5H,1-3H2", "smiles": "ClC(Cl)C1OCCCO1"}, {"compound_id": 3209783, "pref_name": "2,2,3-TRIS(4-CHLOROPHENYL)PROPIONONITRILE", "inchikey": "SGXWKWVVMYKJNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Cl3N/c22-18-7-1-15(2-8-18)21(13-14-25,16-3-9-19(23)10-4-16)17-5-11-20(24)12-6-17/h1-12H,13H2", "smiles": "Clc1ccc(cc1)C(CC#N)(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3460419, "pref_name": "(S,E)-N-(4-CHLORO-2,6-DIMETHOXYPHENYL)-7-METHOXYTETRADEC-4-ENAMIDE", "inchikey": "GPIWQBDDLYLGFQ-JARZOMNASA-N", "inchi": "InChI=1S/C23H36ClNO4/c1-5-6-7-8-10-13-19(27-2)14-11-9-12-15-22(26)25-23-20(28-3)16-18(24)17-21(23)29-4/h9,11,16-17,19H,5-8,10,12-15H2,1-4H3,(H,25,26)/b11-9+/t19-/m0/s1", "smiles": "CCCCCCC[C@@H](C\\C=C\\CCC(=O)Nc1c(OC)cc(Cl)cc1OC)OC"}, {"compound_id": 3457067, "pref_name": "6-(ISOPROPYLSULFONYL)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "XOXVRTSPJOTLJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO5S2/c1-7(2)17(13,14)9-6-4-5-8(10-9)15-16(3,11)12/h4-7H,1-3H3", "smiles": "CC(C)S(=O)(=O)c1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3439657, "pref_name": "N'-(FURAN-2-YLMETHYLENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "GMZLNQHTIGSESX-NTUHNPAUSA-N", "inchi": "InChI=1S/C12H14N4O3/c1-9-4-5-12(18)16(15-9)8-11(17)14-13-7-10-3-2-6-19-10/h2-3,6-7H,4-5,8H2,1H3,(H,14,17)/b13-7+", "smiles": "CC1=NN(CC(=O)N\\N=C\\c2occc2)C(=O)CC1"}, {"compound_id": 3208477, "pref_name": "METHYL 4-CYANO-3-METHYL-4-(PHENYLAMINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "AOEIBPYCEZZLSX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19N3O2/c1-12-10-18(14(19)20-2)9-8-15(12,11-16)17-13-6-4-3-5-7-13/h3-7,12,17H,8-10H2,1-2H3", "smiles": "N#CC1(NC=2C=CC=CC2)CCN(C(=O)OC)CC1C"}, {"compound_id": 2319896, "pref_name": "DAPORINAD", "inchikey": "KPBNHDGDUADAGP-VAWYXSNFSA-N", "inchi": "InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+", "smiles": "O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1"}, {"compound_id": 3234831, "pref_name": "ETHYL 4-[[4-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-[(1-OXOPROPYL)AMINO]PHENYL]AZO]-5-CYANOSALICYLATE", "inchikey": "RZVOOHWHJIPSJP-UHFFFAOYSA-N", "inchi": "InChI=1/C27H31N5O8/c1-5-26(36)29-24-14-20(32(9-11-39-17(3)33)10-12-40-18(4)34)7-8-22(24)30-31-23-15-25(35)21(13-19(23)16-28)27(37)38-6-2/h7-8,13-15,35H,5-6,9-12H2,1-4H3,(H,29,36)", "smiles": "N#CC1=CC(C(=O)OCC)=C(O)C=C1N=NC2=CC=C(C=C2NC(=O)CC)N(CCOC(=O)C)CCOC(=O)C"}, {"compound_id": 3240563, "pref_name": "CHLORODIFLUOROACETYL CHLORIDE", "inchikey": "AZPWOLJQERBBBM-UHFFFAOYSA-N", "inchi": "InChI=1/C2Cl2F2O/c3-1(7)2(4,5)6", "smiles": "O=C(Cl)C(F)(F)Cl"}, {"compound_id": 3202537, "pref_name": "1,4-DIOXA-7,10-DIAZACYCLODODECANE", "inchikey": "SJTSRPKYKAQUKM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18N2O2/c1-2-10-4-6-12-8-7-11-5-3-9-1/h9-10H,1-8H2", "smiles": "O1CCOCCNCCNCC1"}, {"compound_id": 3198165, "pref_name": "ACETIC ACID, 4-NITROPHENYL ESTER", "inchikey": "QAUUDNIGJSLPSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3", "smiles": "CC(=O)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3253977, "pref_name": "3'-METHYLPHTHALANILIC ACID", "inchikey": "AZPJXONNBLOZFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)", "smiles": "Cc1cccc(NC(=O)c2c(cccc2)C(=O)O)c1"}, {"compound_id": 3205641, "pref_name": "CIS-NANOPHINE", "inchikey": "SDGKUVSVPIIUCF-KNVOCYPGSA-N", "inchi": "InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+", "smiles": "C[C@H]1CCC[C@@H](C)[NH2+]1"}, {"compound_id": 2319753, "pref_name": "IMIGLITAZAR", "inchikey": "ULVDFHLHKNJICZ-QCWLDUFUSA-N", "inchi": "InChI=1S/C28H26N2O5/c1-20-26(29-28(35-20)23-10-6-3-7-11-23)19-33-24-14-12-21(13-15-24)18-34-30-25(16-17-27(31)32)22-8-4-2-5-9-22/h2-15H,16-19H2,1H3,(H,31,32)/b30-25+", "smiles": "Cc1oc(-c2ccccc2)nc1COc1ccc(CO/N=C(\\CCC(=O)O)c2ccccc2)cc1"}, {"compound_id": 2126118, "pref_name": "CALCIUM GLYCEROPHOSPHATE", "inchikey": "IWIRHXNCFWGFJE-UHFFFAOYSA-L", "inchi": "InChI=1S/C3H9O6P.Ca/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2", "smiles": "O=P([O-])([O-])OCC(O)CO.[Ca+2]"}, {"compound_id": 3257409, "pref_name": "(S)-(4-HYDROXYPHENYL)(PHENYLACETAMIDO)ACETIC ACID", "inchikey": "VYRLGZVBBQVMRK-HNNXBMFYSA-N", "inchi": "InChI=1/C16H15NO4/c18-13-8-6-12(7-9-13)15(16(20)21)17-14(19)10-11-4-2-1-3-5-11/h1-9,15,18H,10H2,(H,17,19)(H,20,21)", "smiles": "OC(=O)[C@@H](NC(=O)Cc1ccccc1)c2ccc(O)cc2"}, {"compound_id": 3256593, "pref_name": "1,2,3,4-TETRACHLORODIBENZOFURAN", "inchikey": "AETAPIFVELRIDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-8-7-5-3-1-2-4-6(5)17-12(7)11(16)10(15)9(8)14/h1-4H", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C2=C1OC1=C2C=CC=C1"}, {"compound_id": 3240556, "pref_name": "DIETHYL PROPANEDIOATE", "inchikey": "IYXGSMUGOJNHAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3", "smiles": "CCOC(=O)CC(=O)OCC"}, {"compound_id": 3209893, "pref_name": "POTASSIUM (E,E)-HEXA-2,4-DIENOATE", "inchikey": "CHHHXKFHOYLYRE-STWYSWDKSA-M", "inchi": "InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;", "smiles": "[K+].CC=CC=CC([O-])=O"}, {"compound_id": 3457314, "pref_name": "(2S)-5-((6,6-DIMETHYLHEPTA-2,4-DIYNYL)(METHYL)AMINO)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL 2-AMINO-3-METHYLBUTANOATE", "inchikey": "PZWMMNWKBCANKZ-LBAQZLPGSA-N", "inchi": "InChI=1S/C24H31N3O3/c1-16(2)21(25)23(29)30-20-15-17-18(26-22(20)28)11-10-12-19(17)27(6)14-9-7-8-13-24(3,4)5/h10-12,16,20-21H,14-15,25H2,1-6H3,(H,26,28)/t20?,21-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)OC1Cc2c(NC1=O)cccc2N(C)CC#CC#CC(C)(C)C"}, {"compound_id": 3215926, "pref_name": "TRIBUTYL CITRATE", "inchikey": "ZFOZVQLOBQUTQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3", "smiles": "CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC"}, {"compound_id": 3430520, "pref_name": "DEOXYSHIKONIN", "inchikey": "VOMDIEGPEURZJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3", "smiles": "CC(=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O)C"}, {"compound_id": 3451794, "pref_name": "3-(4-METHYLPHENYL)-4-{[4-(3-CHLOROPHENYL)PIPERAZIN-1-YL]METHYL}SYDNONE", "inchikey": "MCWXXMHWJGEDEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN4O2/c1-15-5-7-17(8-6-15)25-19(20(26)27-22-25)14-23-9-11-24(12-10-23)18-4-2-3-16(21)13-18/h2-8,13H,9-12,14H2,1H3", "smiles": "Cc1ccc(cc1)[n+]2noc([O-])c2CN3CCN(CC3)c4cccc(Cl)c4"}, {"compound_id": 3227177, "pref_name": "CARIPORIDE", "inchikey": "IWXNYAIICFKCTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)", "smiles": "CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O"}, {"compound_id": 3440862, "pref_name": "BUT-2-ENOIC ACID[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YLPROPYL]AMIDE", "inchikey": "KBOWITCTENYGGW-NSCUHMNNSA-N", "inchi": "InChI=1S/C15H16Cl2N4O/c1-2-3-15(22)19-7-11(8-21-10-18-9-20-21)13-5-4-12(16)6-14(13)17/h2-6,9-11H,7-8H2,1H3,(H,19,22)/b3-2+", "smiles": "C\\C=C\\C(=O)NCC(Cn1cncn1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3246061, "pref_name": "4-CHLOROAMPHETAMINE", "inchikey": "WWPITPSIWMXDPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12ClN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3", "smiles": "CC(CC1=CC=C(C=C1)Cl)N"}, {"compound_id": 3228177, "pref_name": "1-(4,4,5,5,6,6,7,7,8,8,9,9,9-TRIDECAFLUORO-1-OXONONYL)-2,5-PYRROLIDINEDIONE", "inchikey": "HHEVANWCCJRBAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F13NO3/c14-8(15,4-3-7(30)27-5(28)1-2-6(27)29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(=O)N1C(=O)CCC1=O"}, {"compound_id": 3447743, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-1-METHYL-N-(PROP-2-YNYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "DPJADPXKQDSQGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F3N3O2/c1-3-7-19-13(22)12-9-21(2)20-14(12)23-11-6-4-5-10(8-11)15(16,17)18/h1,4-6,8-9H,7H2,2H3,(H,19,22)", "smiles": "Cn1cc(C(=O)NCC#C)c(Oc2cccc(c2)C(F)(F)F)n1"}, {"compound_id": 3213944, "pref_name": "6-CHLORO-4-NITRO-O-CRESOL", "inchikey": "KORZLRSUPBWADT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6ClNO3/c1-4-2-5(9(11)12)3-6(8)7(4)10/h2-3,10H,1H3", "smiles": "O=[N+]([O-])C1=CC(Cl)=C(O)C(=C1)C"}, {"compound_id": 3197500, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-(3-HYDROXYPHENYL)-4-OXOCHROMEN-3-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "DNTVZTPUZAAJTG-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O10/c22-10-5-3-4-9(8-10)17-18(13(23)11-6-1-2-7-12(11)29-17)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1ccc2c(c1)c(=O)c(c(c1cccc(c1)O)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3456844, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-(PROPYLTHIO)BENZOIC ACID", "inchikey": "YXGXXGROZRSZGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O5S/c1-4-8-24-11-7-5-6-10(14(11)15(19)20)23-16-17-12(21-2)9-13(18-16)22-3/h5-7,9H,4,8H2,1-3H3,(H,19,20)", "smiles": "CCCSc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O"}, {"compound_id": 3248228, "pref_name": "1-MONOLAURIN", "inchikey": "ARIWANIATODDMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCC(O)CO"}, {"compound_id": 3436519, "pref_name": "3-[(2,5-DICHLOROPHENYL)HYDRAZONOMETHYL]CHROMEN-4-ONE", "inchikey": "RDMXSOLPFNLGMQ-UFWORHAWSA-N", "inchi": "InChI=1S/C16H10Cl2N2O2/c17-11-5-6-13(18)14(7-11)20-19-8-10-9-22-15-4-2-1-3-12(15)16(10)21/h1-9,20H/b19-8+", "smiles": "Clc1ccc(Cl)c(N\\N=C\\C2=COc3ccccc3C2=O)c1"}, {"compound_id": 3443245, "pref_name": "4-(6-AMINO-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-9-YL)BUTAN-1-OL", "inchikey": "CIQVHTQDIJMUBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N5O4/c1-26-13-8-12(9-14(27-2)17(13)28-3)10-15-23-16-18(20)21-11-22-19(16)24(15)6-4-5-7-25/h8-9,11,25H,4-7,10H2,1-3H3,(H2,20,21,22)", "smiles": "COc1cc(Cc2nc3c(N)ncnc3n2CCCCO)cc(OC)c1OC"}, {"compound_id": 3233677, "pref_name": "HEPTYL (9Z,12Z)-OCTADECA-9,12-DIENOATE", "inchikey": "DBFMOWZBHVFCHH-XVTLYKPTSA-N", "inchi": "InChI=1/C25H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25(26)27-24-22-20-8-6-4-2/h10-11,13-14H,3-9,12,15-24H2,1-2H3", "smiles": "O=C(OCCCCCCC)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3219766, "pref_name": "2,2'-[ETHANE-1,2-DIYLBIS(OXY)]DIETHANETHIOL", "inchikey": "HCZMHWVFVZAHCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2S2/c9-5-3-7-1-2-8-4-6-10/h9-10H,1-6H2", "smiles": "SCCOCCOCCS"}, {"compound_id": 2319168, "pref_name": "LANATOSIDE C", "inchikey": "JAYAGJDXJIDEKI-PTGWOZRBSA-N", "inchi": "InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1", "smiles": "CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3444583, "pref_name": "3-(2,4-DINITROPHENYLTHIO)-5-PHENYL-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "ZJGKYLNHVBVWPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N6O4S/c15-18-13(9-4-2-1-3-5-9)16-17-14(18)25-12-7-6-10(19(21)22)8-11(12)20(23)24/h1-8H,15H2", "smiles": "Nn1c(Sc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])nnc1c3ccccc3"}, {"compound_id": 2321534, "pref_name": "E-7090", "inchikey": "IBHOLSBDZMIPPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H37N5O6/c1-33-32(40)37-14-10-25-19-29(28(21-27(25)37)42-18-17-41-2)43-26-7-11-34-30(20-26)35-31(39)24-5-3-22(4-6-24)23-8-12-36(13-9-23)15-16-38/h3-7,10-11,14,19-21,23,38H,8-9,12-13,15-18H2,1-2H3,(H,33,40)(H,34,35,39)", "smiles": "CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCO)CC5)cc4)c3)c(OCCOC)cc21"}, {"compound_id": 3235857, "pref_name": "4-BIPHENYLOL, 3-CHLORO-, POTASSIUM SALT", "inchikey": "BZWMYDJJDBFAPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h1-8,14H", "smiles": "[K+].[O-]c1ccc(cc1Cl)c2ccccc2;[Na+].[O-]c1ccc(cc1Cl)c2ccccc2;Oc1ccc(cc1Cl)c2ccccc2"}, {"compound_id": 2130239, "pref_name": "DILTIAZEM", "inchikey": "HSUGRBWQSSZJOP-RTWAWAEBSA-N", "inchi": "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1", "smiles": "COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1"}, {"compound_id": 3451448, "pref_name": "N-BUTYL-3-(3-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "BORVSSJJWCUPOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClN3S/c1-2-3-8-16-14(19)18-9-7-13(17-18)11-5-4-6-12(15)10-11/h4-6,10H,2-3,7-9H2,1H3,(H,16,19)", "smiles": "CCCCNC(=S)N1CCC(=N1)c2cccc(Cl)c2"}, {"compound_id": 3209886, "pref_name": "2-(HYDROXYIMINO)-2-PHENYLACETALDEHYDE OXIME", "inchikey": "MLXJSLOEWNSWKU-UEFMMBTQSA-N", "inchi": "InChI=1/C8H8N2O2/c11-9-6-8(10-12)7-4-2-1-3-5-7/h1-6,11-12H", "smiles": "ON=CC(=NO)C=1C=CC=CC1"}, {"compound_id": 3428642, "pref_name": "2-(1-(2-(((1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BS)-9-(2-(1-(CARBOXYMETHYL)CYCLOPENTYL)ACETOXY)-1-(3-(2-(1-(CARBOXYMETHYL)CYCLOPENTYL)ACETOXY)PROP-1-EN-2-YL)-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)-2-OXOETHYL)CYCLOPENTYL)ACETIC ACID ", "inchikey": "ANHLKURSPHFUIL-DTOLXGSYSA-N", "inchi": "InChI=1S/C57H86O12/c1-37(35-67-46(64)32-54(29-43(58)59)18-7-8-19-54)38-15-26-57(36-68-47(65)33-55(30-44(60)61)20-9-10-21-55)28-27-52(5)39(49(38)57)13-14-41-51(4)24-17-42(50(2,3)40(51)16-25-53(41,52)6)69-48(66)34-56(31-45(62)63)22-11-12-23-56/h38-42,49H,1,7-36H2,2-6H3,(H,58,59)(H,60,61)(H,62,63)/t38-,39+,40-,41+,42-,49+,51-,52+,53+,57+/m0/s1", "smiles": "CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@@H]4[C@H]5[C@@H](CC[C@]5(COC(=O)CC6(CC(=O)O)CCCC6)CC[C@@]34C)C(=C)COC(=O)CC7(CC(=O)O)CCCC7)OC(=O)CC8(CC(=O)O)CCCC8"}, {"compound_id": 3206479, "pref_name": "OXADIXYL", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3", "smiles": "O=C2OCCN2N(C(=O)COC)c1c(cccc1C)C"}, {"compound_id": 3229139, "pref_name": "2H-PERFLUOROISOBUTYRIC ACID", "inchikey": "RAEAYTICAPHWJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2F6O2/c5-3(6,7)1(2(11)12)4(8,9)10/h1H,(H,11,12)", "smiles": "OC(=O)C(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3198263, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 5-[(2-AMINO-4-HYDROXYPHENYL)AZO]-3-[[4'-[[7-[(2-AMINO-4-HYDROXYPHENYL)AZO]-1-HYDROXY-3-SULFO-2-NAPHTHALENYL]AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXY-, SODIUM SALT", "inchikey": "GJCOTXMVFXWCSI-UHFFFAOYSA-M", "inchi": "InChI=1/C46H36N10O13S3.Na/c1-22-13-24(4-9-35(22)50-55-43-40(71(64,65)66)16-26-3-6-28(18-32(26)45(43)59)49-52-37-11-7-29(57)19-33(37)47)25-5-10-36(23(2)14-25)51-56-44-41(72(67,68)69)17-27-15-31(70(61,62)63)21-39(42(27)46(44)60)54-53-38-12-8-30(58)20-34(38)48;/h3-21,57-60H,47-48H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=C2C=C(C=C(N=NC3=CC=C(O)C=C3N)C2=C(O)C1N=NC4=CC=C(C=C4C)C5=CC=C(N=NC=6C(O)=C7C=C(N=NC8=CC=C(O)C=C8N)C=CC7=CC6S(=O)(=O)O)C(=C5)C)S(=O)(=O)O"}, {"compound_id": 2324444, "pref_name": "MACROGOL", "inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2", "smiles": "OCCO"}, {"compound_id": 3454525, "pref_name": "N-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-2-[3,5-BIS(TRIFLUOROMETHYL)PHENYLAMINO]-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "SHTFODYPPUYQKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18F12N2O3S/c1-20(2)9-17(37-15-5-11(21(25,26)27)3-12(6-15)22(28,29)30)19(18(39)10-20)42(40,41)38-16-7-13(23(31,32)33)4-14(8-16)24(34,35)36/h3-8,37-38H,9-10H2,1-2H3", "smiles": "CC1(C)CC(=O)C(=C(C1)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)S(=O)(=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3451974, "pref_name": "N-(4-BROMOPHENYL)-2-(4-(DIMETHYLAMINO)BENZYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "HUUJBNDZDNOEST-WOJGMQOQSA-N", "inchi": "InChI=1S/C16H17BrN4O/c1-21(2)15-9-3-12(4-10-15)11-18-20-16(22)19-14-7-5-13(17)6-8-14/h3-11H,1-2H3,(H2,19,20,22)/b18-11+", "smiles": "CN(C)c1ccc(\\C=N\\NC(=O)Nc2ccc(Br)cc2)cc1"}, {"compound_id": 3254505, "pref_name": "SILICIC ACID, ALUMINUM CALCIUM SODIUM SALT", "inchikey": "OIPCKJDQCBSIIP-UHFFFAOYSA-N", "inchi": "InChI=1/Al.Ca.Na.O3Si/c;;;1-4(2)3/q+3;+2;+1;-2", "smiles": "[Na+].[Al+3].[Ca+2].[O-][Si](=O)[O-]"}, {"compound_id": 3244957, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(2,6-DIBROMO-4-METHYLPHENYL)AMINO]-", "inchikey": "MBBKLLKQAYFPGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18Br4N2O2/c1-13-9-17(29)25(18(30)10-13)33-21-7-8-22(34-26-19(31)11-14(2)12-20(26)32)24-23(21)27(35)15-5-3-4-6-16(15)28(24)36/h3-12,33-34H,1-2H3", "smiles": "Cc1cc(Br)c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3c(Br)cc(C)cc3Br)cc2)c(Br)c1"}, {"compound_id": 3197058, "pref_name": "4-HYDROXYPROPYLAMINO-3-NITROPHENOL", "inchikey": "VTXBLQLZQLHDIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2", "smiles": "OCCCNc1ccc(O)cc1[N+]([O-])=O"}, {"compound_id": 3460630, "pref_name": "2-(5-FLUORO-2,3-DIOXOINDOLIN-1-YL)PROPYL 4-(3,4-DICHLOROPHENYL)PIPERAZINE-1-CARBODITHIOATE", "inchikey": "CQLHBVDFXGZYCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl2FN3O2S2/c23-17-4-3-15(13-18(17)24)26-7-9-27(10-8-26)22(31)32-11-1-6-28-19-5-2-14(25)12-16(19)20(29)21(28)30/h2-5,12-13H,1,6-11H2", "smiles": "Fc1ccc2N(CCCSC(=S)N3CCN(CC3)c4ccc(Cl)c(Cl)c4)C(=O)C(=O)c2c1"}, {"compound_id": 3255785, "pref_name": "PRENOVERINE", "inchikey": "NHXOILLCRMVISV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29NO2/c1-21(20-28-24-16-10-5-11-17-24)26(2)18-19-27-25(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,21,25H,18-20H2,1-2H3", "smiles": "CC(COc1ccccc1)N(C)CCOC(c2ccccc2)c3ccccc3"}, {"compound_id": 3200577, "pref_name": "TRISODIUM 2-((4-((4-((4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO)-7-SULPHONATO-1-NAPHTHYL)AZO)-2,5-DIMETHYLPHENYL)AZO)BENZENE-1,4-DISULPHONATE", "inchikey": "XFRZWXOONUINSL-DKZBWMTHSA-K", "inchi": "InChI=1S/C27H22ClN9O9S3/c1-13-10-22(36-37-23-12-16(48(41,42)43)4-8-24(23)49(44,45)46)14(2)9-21(13)35-34-20-7-6-19(30-27-32-25(28)31-26(29)33-27)17-5-3-15(11-18(17)20)47(38,39)40/h3-12H,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H3,29,30,31,32,33)/b35-34+,37-36-", "smiles": "[Na+].[Na+].[Na+].Cc1cc(N=Nc2c(ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])c(C)cc1N=Nc1ccc(Nc2nc(Cl)nc(N)n2)c2c1cc(cc2)S(=O)(=O)[O-]"}, {"compound_id": 3241732, "pref_name": "METHYL A-HYDROXYFURAN-2-ACETATE", "inchikey": "AOCNXXRNLGYQJO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8O4/c1-10-7(9)6(8)5-3-2-4-11-5/h2-4,6,8H,1H3", "smiles": "O=C(OC)C(O)C=1OC=CC1"}, {"compound_id": 3252833, "pref_name": "BENZOIC ACID, 2-[4-(1,1-DIMETHYLETHYL)BENZOYL]-", "inchikey": "KFTGETZSJFJXEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O3/c1-18(2,3)13-10-8-12(9-11-13)16(19)14-6-4-5-7-15(14)17(20)21/h4-11H,1-3H3,(H,20,21)", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3229316, "pref_name": "1-(1,2,3,4,5,6,7,8-OCTAHYDRO-3,3,8,8-TETRAMETHYL-2-NAPHTHYL)ETHAN-1-ONE", "inchikey": "SDEONVHJAQRLCH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O/c1-11(17)13-9-14-12(10-16(13,4)5)7-6-8-15(14,2)3/h13H,6-10H2,1-5H3", "smiles": "O=C(C)C1CC2=C(CCCC2(C)C)CC1(C)C"}, {"compound_id": 3440110, "pref_name": "2-(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-(2-NITROPHENYL)-3-HYDROQUINAZOLIN-4-ONE", "inchikey": "NYUAAKPSFMVGSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H23Cl2N5O4/c37-27-12-4-1-9-23(27)33-39-29-14-6-3-11-25(29)35(44)41(33)20-19-22-17-18-30-26(21-22)36(45)42(31-15-7-8-16-32(31)43(46)47)34(40-30)24-10-2-5-13-28(24)38/h1-18,21H,19-20H2", "smiles": "[O-][N+](=O)c1ccccc1N2C(=O)c3cc(CCN4C(=O)c5ccccc5N=C4c6ccccc6Cl)ccc3N=C2c7ccccc7Cl"}, {"compound_id": 3431432, "pref_name": "(7S)-HYDROXYL-STAUROSPORINE", "inchikey": "PBCZSGKMGDDXIJ-KRUBCLEUSA-N", "inchi": "InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27+,28+/m1/s1", "smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6[C@H](O)NC(=O)c6c7c8ccccc8n2c7c35"}, {"compound_id": 3245947, "pref_name": "N-BUTYL-5-NITRO-2-(2-PROPYNYLOXY)BENZAMIDE", "inchikey": "BNNHAQLPTDVJRX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16N2O4/c1-3-5-8-15-14(17)12-10-11(16(18)19)6-7-13(12)20-9-4-2/h2,6-7,10H,3,5,8-9H2,1H3,(H,15,17)", "smiles": "O=C(NCCCC)C1=CC(=CC=C1OCC#C)[N+](=O)[O-]"}, {"compound_id": 3203602, "pref_name": "BENZENE, (3-BROMOPROPOXY)-", "inchikey": "NIDWUZTTXGJFNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2", "smiles": "BrCCCOc1ccccc1"}, {"compound_id": 3221949, "pref_name": "2-SEC-BUTYLTHIAZOLE", "inchikey": "MHJSWOZJMPIGJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3", "smiles": "N=1C=CSC1C(C)CC"}, {"compound_id": 3427775, "pref_name": "N-(4-HYDROXY-3-METHOXYBENZYL)DODECANAMIDE ", "inchikey": "QXOUXETZELPRMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33NO3/c1-3-4-5-6-7-8-9-10-11-12-20(23)21-16-17-13-14-18(22)19(15-17)24-2/h13-15,22H,3-12,16H2,1-2H3,(H,21,23)", "smiles": "CCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1"}, {"compound_id": 3207237, "pref_name": "3-ETHYL-5-[2-(3-ETHYLTHIAZOLIDIN-2-YLIDENE)ETHYLIDENE]RHODANINE", "inchikey": "RNWPBDIQIZTRHE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2OS3/c1-3-13-7-8-17-10(13)6-5-9-11(15)14(4-2)12(16)18-9/h5-6H,3-4,7-8H2,1-2H3", "smiles": "O=C1C(SC(=S)N1CC)=CC=C2SCCN2CC"}, {"compound_id": 3212975, "pref_name": "3-(2-HYDROXY-M-TOLYL)-1,1-DIMETHYLUREA", "inchikey": "RRNUCYMPMFVIGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-7-5-4-6-8(9(7)13)11-10(14)12(2)3/h4-6,13H,1-3H3,(H,11,14)", "smiles": "CN(C)C(=O)Nc1c(O)c(C)ccc1"}, {"compound_id": 3217911, "pref_name": "2-(ETHYLTHIO)ETHYLAMINE HYDROCHLORIDE", "inchikey": "AZQOTRRSHMSXFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H11NS.ClH/c1-2-6-4-3-5;/h2-5H2,1H3;1H", "smiles": "Cl.S(CC)CCN"}, {"compound_id": 3199762, "pref_name": "3-BENZYLOXY-4-METHOXYBENZALDEHYDE", "inchikey": "VQVQZFHUXRSRBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-17-14-8-7-13(10-16)9-15(14)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3", "smiles": "COc1c(OCc2ccccc2)cc(C=O)cc1"}, {"compound_id": 3204261, "pref_name": "2-FUROYL CYANIDE", "inchikey": "BITJKGFKDMCINV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3NO2/c7-4-5(8)6-2-1-3-9-6/h1-3H", "smiles": "O=C(C#N)c1ccco1"}, {"compound_id": 3197513, "pref_name": "3,3'-DITHIOBIS(3-PHENYLPROPIONIC) ACID", "inchikey": "QEUYTFJIJXIVLP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18O4S2/c19-17(20)11-15(13-7-3-1-4-8-13)23-24-16(12-18(21)22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)", "smiles": "O=C(O)CC(SSC(C=1C=CC=CC1)CC(=O)O)C=2C=CC=CC2"}, {"compound_id": 3427185, "pref_name": "5-(4-{3-[4-(BIPHENYL-4-YLOXY)-2-PROPYL-PHENOXY]-PROPOXY}-PHENYL)-THIAZOLIDINE-2,4-DIONE ", "inchikey": "GBIOHEUFDWLGGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H31NO5S/c1-2-7-26-22-29(39-28-16-10-24(11-17-28)23-8-4-3-5-9-23)18-19-30(26)38-21-6-20-37-27-14-12-25(13-15-27)31-32(35)34-33(36)40-31/h3-5,8-19,22,31H,2,6-7,20-21H2,1H3,(H,34,35,36)", "smiles": "CCCc1cc(Oc2ccc(cc2)c3ccccc3)ccc1OCCCOc4ccc(cc4)C5SC(=O)NC5=O"}, {"compound_id": 3431816, "pref_name": "FLAVIOLIN", "inchikey": "RROPNRTUMVVUED-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H", "smiles": "OC1=CC(=O)c2c(O)cc(O)cc2C1=O"}, {"compound_id": 3455066, "pref_name": "(1S,2S,5S,6R,7R,8R,9R,12R)-6,8,12-TRIS(ACETYLOXY)-7-(BENZOYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-YL BENZOATE", "inchikey": "NXIGDHMXJCTRGS-WTPDSDAWSA-N", "inchi": "InChI=1S/C34H38O12/c1-19(35)41-26-25-27(42-20(2)36)34(46-31(25,4)5)32(6,40)18-17-24(43-29(38)22-13-9-7-10-14-22)33(34,45-21(3)37)28(26)44-30(39)23-15-11-8-12-16-23/h7-16,24-28,40H,17-18H2,1-6H3/t24-,25+,26+,27+,28+,32-,33+,34-/m0/s1", "smiles": "CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]3(OC(=O)C)[C@H](CC[C@](C)(O)[C@]34OC(C)(C)[C@H]1[C@H]4OC(=O)C)OC(=O)c5ccccc5"}, {"compound_id": 3240401, "pref_name": "AMMONIUM SODIUM 6-AMINO-4-HYDROXY-5-[(4-NITRO-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "SIKPXUBISMHSBC-UHFFFAOYSA-M", "inchi": "InChI=1/C16H12N4O9S2.H3N.Na/c17-11-3-1-8-5-10(30(24,25)26)7-13(21)15(8)16(11)19-18-12-4-2-9(20(22)23)6-14(12)31(27,28)29;;/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29);1H3;/q;;+1/p-1", "smiles": "[NH4+].[Na+].[O-][N+](=O)c3ccc(N=Nc1c(N)ccc2cc(cc(O)c12)S([O-])(=O)=O)c(c3)S([O-])(=O)=O"}, {"compound_id": 3459404, "pref_name": "N2-(2,4-DIMETHYLQUINOLIN-6-YL)-N4-(6-METHOXYQUINOLIN-4-YL)-6-(METHYLTHIO)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "VSZBUCTXTCDPIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N7OS/c1-14-11-15(2)27-21-7-5-16(12-18(14)21)28-23-30-24(32-25(31-23)34-4)29-22-9-10-26-20-8-6-17(33-3)13-19(20)22/h5-13H,1-4H3,(H2,26,28,29,30,31,32)", "smiles": "COc1ccc2nccc(Nc3nc(Nc4ccc5nc(C)cc(C)c5c4)nc(SC)n3)c2c1"}, {"compound_id": 3231251, "pref_name": "1-DECYLPYRIDINIUM CHLORIDE", "inchikey": "HJUPHPDWOUZDKH-UHFFFAOYSA-M", "inchi": "InChI=1/C15H26N.ClH/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16;/h9,11-12,14-15H,2-8,10,13H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=C[N+](=CC1)CCCCCCCCCC"}, {"compound_id": 3230245, "pref_name": "1,3-BENZENEDICARBOXYLIC ACID, BIS[4-(ETHENYLOXY)BUTYL] ESTER", "inchikey": "KZYBDOUJLUPBEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O6/c1-3-23-12-5-7-14-25-19(21)17-10-9-11-18(16-17)20(22)26-15-8-6-13-24-4-2/h3-4,9-11,16H,1-2,5-8,12-15H2", "smiles": "C=COCCCCOC(=O)c1cccc(c1)C(=O)OCCCCOC=C"}, {"compound_id": 3254893, "pref_name": "N-((7-HYDROXY-4-METHYL-2-OXO-2H-1-BENZOPYRAN-6-YL)METHYL)SARCOSINE", "inchikey": "KRMRPQPGZHQMDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO5/c1-8-3-14(19)20-12-5-11(16)9(4-10(8)12)6-15(2)7-13(17)18/h3-5,16H,6-7H2,1-2H3,(H,17,18)", "smiles": "CN(CC(=O)O)Cc1cc2c(oc(=O)cc2C)cc1O"}, {"compound_id": 2321069, "pref_name": "MEDAZEPAM", "inchikey": "YLCXGBZIZBEVPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3", "smiles": "CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21"}, {"compound_id": 3228745, "pref_name": "5-IODO-2-METHYLBENZOIC ACID", "inchikey": "WUBHOZQZSHGUFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7IO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "Cc1ccc(I)cc1C(O)=O"}, {"compound_id": 3459435, "pref_name": "4-[5-(4-NITRO-BENZYLSULFANYL)-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE", "inchikey": "SQPWYNBJRBAXEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N5O2S/c26-25(27)18-8-6-15(7-9-18)14-28-20-23-22-19(16-10-12-21-13-11-16)24(20)17-4-2-1-3-5-17/h1-13H,14H2", "smiles": "[O-][N+](=O)c1ccc(CSc2nnc(c3ccncc3)n2c4ccccc4)cc1"}, {"compound_id": 3453803, "pref_name": "N'-ETHOXY-N-(4-ETHOXY-3-METHYLPHENYL)FORMIMIDAMIDE", "inchikey": "CMXIVYNDJJKVRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O2/c1-4-15-12-7-6-11(8-10(12)3)13-9-14-16-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)", "smiles": "CCO\\N=C\\Nc1ccc(OCC)c(C)c1"}, {"compound_id": 3211324, "pref_name": "SODIUM 2,5-BIS(P-AMINOBENZAMIDO)BENZENESULPHONATE", "inchikey": "UEKLPKOAUSHFMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4O5S/c21-14-5-1-12(2-6-14)19(25)23-16-9-10-17(18(11-16)30(27,28)29)24-20(26)13-3-7-15(22)8-4-13/h1-11H,21-22H2,(H,23,25)(H,24,26)(H,27,28,29)", "smiles": "[Na+].Nc1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccc(N)cc3)c(c2)[S]([O-])(=O)=O"}, {"compound_id": 3214414, "pref_name": "FIPRONIL-DESULFINYL", "inchikey": "JWKXVHLIRTVXLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2", "smiles": "C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)C(F)(F)F)N)Cl)C(F)(F)F"}, {"compound_id": 3207225, "pref_name": "2-(6-METHOXY-3-NITRO-2-PYRIDYLAMINO)ETHANOL", "inchikey": "VEAWFIZYHVCIBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O4/c1-15-7-3-2-6(11(13)14)8(10-7)9-4-5-12/h2-3,12H,4-5H2,1H3,(H,9,10)", "smiles": "COc1ccc(c(NCCO)n1)[N+](=O)[O-]"}, {"compound_id": 3194562, "pref_name": "18-METHYL-2,5,8,11,14,17-HEXAOXANONADECANE", "inchikey": "BGKYXKRAQUSQCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O6/c1-14(2)20-13-12-19-11-10-18-9-8-17-7-6-16-5-4-15-3/h14H,4-13H2,1-3H3", "smiles": "COCCOCCOCCOCCOCCOC(C)C"}, {"compound_id": 3245246, "pref_name": "BENZENEACETIC ACID, .ALPHA.-PHENYL-.ALPHA.-PROPYL-", "inchikey": "IVYXLCYENQNVHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O2/c1-2-13-17(16(18)19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,18,19)", "smiles": "CCCC(C(=O)O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3252853, "pref_name": "(DIMETHYLPHOSPHINYL)METHYL METHACRYLATE", "inchikey": "BAEVZTYQZQWKMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13O3P/c1-6(2)7(8)10-5-11(3,4)9/h1,5H2,2-4H3", "smiles": "CC(=C)C(=O)OCP(=O)(C)C"}, {"compound_id": 3215065, "pref_name": "4-METHOXY-2,3,5-TRIMETHYLPYRIDINE", "inchikey": "LELDJUYQEMKHJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-6-5-10-8(3)7(2)9(6)11-4/h5H,1-4H3", "smiles": "COc1c(C)c(C)ncc1C"}, {"compound_id": 3432059, "pref_name": "(4-(DIMETHYLAMINO)PHENYL)(MORPHOLINO)METHANETHIONE", "inchikey": "VUUOTDMHABHTIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2OS/c1-14(2)12-5-3-11(4-6-12)13(17)15-7-9-16-10-8-15/h3-6H,7-10H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C(=S)N2CCOCC2"}, {"compound_id": 3220407, "pref_name": "2-ISOBUTOXYCYCLOHEXAN-1-OL", "inchikey": "QYNMQOJKJIUWRX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-8(2)7-12-10-6-4-3-5-9(10)11/h8-11H,3-7H2,1-2H3", "smiles": "OC1CCCCC1OCC(C)C"}, {"compound_id": 3229467, "pref_name": "6BETA-HYDROXYEPLERENONE", "inchikey": "DDHQRXOAZNEFKY-YEIJCWOFSA-N", "inchi": "InChI=1S/C24H30O7/c1-21-7-4-12(25)10-14(21)19(27)17(20(28)29-3)18-13-5-8-23(9-6-16(26)31-23)22(13,2)11-15-24(18,21)30-15/h10,13,15,17-19,27H,4-9,11H2,1-3H3/t13-,15+,17-,18+,19?,21-,22-,23+,24+/m0/s1", "smiles": "C[C@]12CCC(=O)C=C1C([C@H]([C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C[C@@H]3[C@]21O3)C(=O)OC)O"}, {"compound_id": 3195587, "pref_name": "[(ISOTRIDECYLOXY)METHYL]OXIRANE", "inchikey": "OIPZQYANGIDALK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-15(2)11-9-7-5-3-4-6-8-10-12-17-13-16-14-18-16/h15-16H,3-14H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCOCC1CO1"}, {"compound_id": 3247192, "pref_name": "BENZENEACETAMIDE, ALPHA-HYDROXY-ALPHA-PHENYL- (9CI)", "inchikey": "REQXYFLFNBBIRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H2,15,16)", "smiles": "NC(=O)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3252754, "pref_name": "[D-ASP3,DHA7]MC-RR", "inchikey": "UWKDRDKCWDBPNK-WXJJDZFKSA-N", "inchi": "InChI=1S/C47H71N13O12/c1-25(22-26(2)36(72-6)23-30-12-8-7-9-13-30)16-17-31-27(3)39(63)59-34(44(68)69)18-19-37(61)54-28(4)40(64)55-29(5)41(65)58-33(15-11-21-53-47(50)51)43(67)60-35(45(70)71)24-38(62)56-32(42(66)57-31)14-10-20-52-46(48)49/h7-9,12-13,16-17,22,26-27,29,31-36H,4,10-11,14-15,18-21,23-24H2,1-3,5-6H3,(H,54,61)(H,55,64)(H,56,62)(H,57,66)(H,58,65)(H,59,63)(H,60,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,25-22+/t26-,27-,29+,31-,32-,33-,34+,35+,36-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3222111, "pref_name": "2-BUTYLTHIAZOLE", "inchikey": "QOJMQILDLLFGEE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NS/c1-2-3-4-7-8-5-6-9-7/h5-6H,2-4H2,1H3", "smiles": "N=1C=CSC1CCCC"}, {"compound_id": 3200463, "pref_name": "2-HEPTADECYL-4-METHYL-2-OXAZOLINE-4-METHANOL", "inchikey": "RSDFPCQESXIWFY-UHFFFAOYSA-N", "inchi": "InChI=1/C22H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23-22(2,19-24)20-25-21/h24H,3-20H2,1-2H3", "smiles": "OCC1(N=C(OC1)CCCCCCCCCCCCCCCCC)C"}, {"compound_id": 3237842, "pref_name": "VENALSTONINE", "inchikey": "ZHVZVHMDHAWEBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-7,15,18,22H,8-13H2,1H3", "smiles": "COC(=O)C1CC23CCC11NC4=CC=CC=C4C11CCN(CC=C2)C31"}, {"compound_id": 3457775, "pref_name": "2-(1H-INDOL-3-YLAZO)-N-M-TOLYL-BENZAMIDE", "inchikey": "HLBBIDSICYRZFU-QPLCGJKRSA-N", "inchi": "InChI=1S/C22H18N4O/c1-15-7-6-8-16(13-15)24-22(27)18-10-3-5-12-20(18)25-26-21-14-23-19-11-4-2-9-17(19)21/h2-14,23H,1H3,(H,24,27)/b26-25-", "smiles": "Cc1cccc(NC(=O)c2ccccc2N=Nc3c[nH]c4ccccc34)c1"}, {"compound_id": 3238485, "pref_name": "ETHYL L-CYSTEINATE", "inchikey": "YVKSGVDJQXLXDV-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1", "smiles": "CCOC(=O)[C@H](CS)N"}, {"compound_id": 3218230, "pref_name": "4-(3-PHENYLPROPYL)PYRIDINE", "inchikey": "AQIIVEISJBBUCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-2-5-13(6-3-1)7-4-8-14-9-11-15-12-10-14/h1-3,5-6,9-12H,4,7-8H2", "smiles": "C(Cc1ccccc1)Cc2ccncc2"}, {"compound_id": 3428602, "pref_name": "1-(5-BROMOPYRIDIN-2-YL)-3-(6-FLUORO-2,3-DIMETHOXYPHENETHYL)THIOUREA ", "inchikey": "BUKTZZDIPVJPGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17BrFN3O2S/c1-22-13-5-4-12(18)11(15(13)23-2)7-8-19-16(24)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,24)", "smiles": "COc1ccc(F)c(CC\\N=C(/S)\\Nc2ccc(Br)cn2)c1OC"}, {"compound_id": 3440048, "pref_name": "7-(3-CHLOROBENZYLOXY)-4,5-DIHYDROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "MJVNYGFSTSDYTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN4O/c17-13-3-1-2-11(8-13)10-22-14-5-6-15-12(9-14)4-7-16-18-19-20-21(15)16/h1-3,5-6,8-9H,4,7,10H2", "smiles": "Clc1cccc(COc2ccc3c(CCc4nnnn34)c2)c1"}, {"compound_id": 2320150, "pref_name": "ALTIRATINIB", "inchikey": "GNNDEPIMDAZHRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)", "smiles": "O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1"}, {"compound_id": 3255558, "pref_name": "1,4-DIOXECANE-5,10-DIONE", "inchikey": "PAALZGOZEUHCET-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O4/c9-7-3-1-2-4-8(10)12-6-5-11-7/h1-6H2", "smiles": "O=C1CCCCC(=O)OCCO1"}, {"compound_id": 3252724, "pref_name": "5-[4-ISOPROPYL-1-CYCLOHEXEN-1-YL]PENT-4-EN-1-OL", "inchikey": "MOUSWGFJEQDFJB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-12(2)14-9-7-13(8-10-14)6-4-3-5-11-15/h4,6-7,12,14-15H,3,5,8-11H2,1-2H3", "smiles": "OCCCC=CC1=CCC(CC1)C(C)C"}, {"compound_id": 3441518, "pref_name": "6-(3-(TRIFLUOROMETHYL)PHENYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZIN-4(1H)-ONE", "inchikey": "BWNPSDQNMDMGJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7F3N4OS/c13-12(14,15)6-2-1-3-7(4-6)17-11-18-9-8(5-16-19-9)10(20)21-11/h1-5H,(H2,16,17,18,19)", "smiles": "FC(F)(F)c1cccc(NC2=Nc3[nH]ncc3C(=O)S2)c1"}, {"compound_id": 2323902, "pref_name": "SUMATRIPTAN", "inchikey": "KQKPFRSPSRPDEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3", "smiles": "CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1"}, {"compound_id": 3193972, "pref_name": "1-METHOXYINDAN-2-OL", "inchikey": "ZHWPZRVYPHGXSF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-12-10-8-5-3-2-4-7(8)6-9(10)11/h2-5,9-11H,6H2,1H3", "smiles": "OC1CC=2C=CC=CC2C1OC"}, {"compound_id": 2127924, "pref_name": "PROMETHAZINE", "inchikey": "PWWVAXIEGOYWEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3", "smiles": "CC(CN1c2ccccc2Sc2ccccc21)N(C)C"}, {"compound_id": 3201100, "pref_name": "5-METHYL-2-(PROP-1-EN-2-YL)CYCLOHEXANOL", "inchikey": "ZYTMANIQRDEHIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3", "smiles": "CC1CCC(C(O)C1)C(C)=C"}, {"compound_id": 2124586, "pref_name": "MEPHENTERMINE SULFATE", "inchikey": "DNKCFBJMFIUNRS-UHFFFAOYSA-N", "inchi": "InChI=1S/2C11H17N.H2O4S/c2*1-11(2,12-3)9-10-7-5-4-6-8-10;1-5(2,3)4/h2*4-8,12H,9H2,1-3H3;(H2,1,2,3,4)", "smiles": "CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O"}, {"compound_id": 3218332, "pref_name": "THREONATE", "inchikey": "JPIJQSOTBSSVTP-STHAYSLISA-N", "inchi": "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1", "smiles": "C(C(C(C(=O)O)O)O)O"}, {"compound_id": 3439306, "pref_name": "3-(2,5-DICHLOROPHENYL)-1-(QUINOLIN-4-YL)PROP-2-EN-1-ONE", "inchikey": "OPZUVCVLFZHFCJ-VMPITWQZSA-N", "inchi": "InChI=1S/C18H11Cl2NO/c19-13-6-7-16(20)12(11-13)5-8-18(22)15-9-10-21-17-4-2-1-3-14(15)17/h1-11H/b8-5+", "smiles": "Clc1ccc(Cl)c(\\C=C\\C(=O)c2ccnc3ccccc23)c1"}, {"compound_id": 3459301, "pref_name": "METHYL 2-AMINO-4,6-BIS(4-FLUOROPHENYL)CYCLOHEXA-1,3-DIENE-1-CARBOXYLATE", "inchikey": "UMMRDSOZUXURFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F2NO2/c1-25-20(24)19-17(13-4-8-16(22)9-5-13)10-14(11-18(19)23)12-2-6-15(21)7-3-12/h2-9,11,17H,10,23H2,1H3", "smiles": "COC(=O)C1=C(N)C=C(CC1c2ccc(F)cc2)c3ccc(F)cc3"}, {"compound_id": 2124598, "pref_name": "MESNA", "inchikey": "XOGTZOOQQBDUSI-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H6O3S2.Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);/q;+1/p-1", "smiles": "O=S(=O)([O-])CCS.[Na+]"}, {"compound_id": 3225737, "pref_name": "2,6-DICHLORO-3-NITROPYRIDINE", "inchikey": "SHCWQWRTKPNTEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2Cl2N2O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H", "smiles": "[O-][N+](=O)c1ccc(Cl)nc1Cl"}, {"compound_id": 3233635, "pref_name": "1,3-DIMETHYLBUTYL 2-(2,4,5-TRICHLOROPHENOXY)ACETATE", "inchikey": "HIBAPSKFJRQZJG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17Cl3O3/c1-8(2)4-9(3)20-14(18)7-19-13-6-11(16)10(15)5-12(13)17/h5-6,8-9H,4,7H2,1-3H3", "smiles": "O=C(OC(C)CC(C)C)COC1=CC(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3452778, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(2-(NAPHTHALEN-1-YL)ACETAMIDO)PROPANETHIOATE", "inchikey": "NVFCZXWUQRLCBZ-FCHUYYIVSA-N", "inchi": "InChI=1S/C30H29NO2S/c1-21(19-23-15-17-25(18-16-23)24-9-4-3-5-10-24)34-30(33)22(2)31-29(32)20-27-13-8-12-26-11-6-7-14-28(26)27/h3-18,21-22H,19-20H2,1-2H3,(H,31,32)/t21-,22+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)Cc3cccc4ccccc34"}, {"compound_id": 2128212, "pref_name": "SITAFLOXACIN", "inchikey": "ANCJYRJLOUSQBW-JJZGMWGRSA-N", "inchi": "InChI=1S/C19H18ClF2N3O3.H2O/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19;/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28);1H2/t10-,12+,13+;/m0./s1", "smiles": "N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2.O"}, {"compound_id": 3240548, "pref_name": "HENICOSENE", "inchikey": "JTOGFHAZQVDOAO-UHFFFAOYSA-N", "inchi": 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"UQWSOBVONQGHLN-VHSXEESVSA-N", "inchi": "InChI=1S/C12H20O3/c1-3-4-5-6-9-10(12(14)15-2)7-8-11(9)13/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1", "smiles": "CCCCC[C@H]1[C@@H](CCC1=O)C(=O)OC"}, {"compound_id": 3209777, "pref_name": "C17 ALFA OLEFIN SULPHONATE", "inchikey": "BGQRFXSHNZMKHX-VHEBQXMUSA-N", "inchi": "InChI=1S/C19H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22/h18-19H,2-17H2,1H3,(H,20,21,22)/b19-18+", "smiles": "O=S(/C=C/CCCCCCCCCCCCCCCCC)(O)=O"}, {"compound_id": 3258919, "pref_name": "N2-(N-(N-(1-(((4-(PHENYLAZO)PHENYL)METHOXY)CARBONYL)-L-PROLYL)-L-PHENYLALANYL)GLYCYL)-D-ARGININE", "inchikey": "XGSIHMYTSNNUNE-ZVFJQHPVSA-N", "inchi": "InChI=1S/C36H43N9O7/c37-35(38)39-19-7-13-28(34(49)50)41-31(46)22-40-32(47)29(21-24-9-3-1-4-10-24)42-33(48)30-14-8-20-45(30)36(51)52-23-25-15-17-27(18-16-25)44-43-26-11-5-2-6-12-26/h1-6,9-12,15-18,28-30H,7-8,13-14,19-23H2,(H,40,47)(H,41,46)(H,42,48)(H,49,50)(H4,37,38,39)/b44-43+/t28-,29-,30+/m1/s1", "smiles": "NC(=NCCCC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccc(cc1)N=Nc1ccccc1)C(=O)O)N"}, {"compound_id": 2126190, "pref_name": "CEFTOBIPROLE", "inchikey": "VOAZJEPQLGBXGO-SDAWRPRTSA-N", "inchi": "InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1", "smiles": "Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\\CCN([C@@H]5CCNC5)C4=O)CS[C@H]23)ns1"}, {"compound_id": 3230481, "pref_name": "5,5-DIMETHYL-1,3-DIOXANE-2-PROPIONALDEHYDE", "inchikey": "WLUYPGQZOFXAFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-9(2)6-11-8(12-7-9)4-3-5-10/h5,8H,3-4,6-7H2,1-2H3", "smiles": "CC1(C)COC(CCC=O)OC1"}, {"compound_id": 3432534, "pref_name": "ACEQUINOCYL", "inchikey": "QDRXWCAVUNHOGA-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C24H28N2O6/c1-31-23(29)19-11-7-17(8-12-19)21(27)25-15-5-3-4-6-16-26-22(28)18-9-13-20(14-10-18)24(30)32-2/h7-14H,3-6,15-16H2,1-2H3,(H,25,27)(H,26,28)", "smiles": "COC(=O)c1ccc(cc1)C(=O)NCCCCCCNC(=O)c1ccc(cc1)C(=O)OC"}, {"compound_id": 3193758, "pref_name": "ACARBOSE", "inchikey": "XUFXOAAUWZOOIT-SXARVLRPSA-N", "inchi": "InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1", "smiles": "C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3245217, "pref_name": "3,6,9,12,15,18-HEXAOXANONACOSAN-1-OL", "inchikey": "UDUYXRVHWVNSPH-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3229903, "pref_name": "URUSHIOL II (C15:1)", "inchikey": "GWOCLAPCXDOJRL-FPLPWBNLSA-N", "smiles": "CCCCCC/C=CCCCCCCCC1=C(C(=CC=C1)O)O"}, {"compound_id": 3241754, "pref_name": "1,10-DECANEDIYL DIACRYLATE", "inchikey": "RHNJVKIVSXGYBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O4/c1-3-15(17)19-13-11-9-7-5-6-8-10-12-14-20-16(18)4-2/h3-4H,1-2,5-14H2", "smiles": "C=CC(=O)OCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3222908, "pref_name": "4-FLUOROSTYRENE", "inchikey": "JWVTWJNGILGLAT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7F/c1-2-7-3-5-8(9)6-4-7/h2-6H,1H2", "smiles": "FC1=CC=C(C=C)C=C1"}, {"compound_id": 3235692, "pref_name": "2,4-OCTADIENOIC ACID, 4-ETHYL-", "inchikey": "BUTSDNCRRVJDHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-3-5-6-9(4-2)7-8-10(11)12/h6-8H,3-5H2,1-2H3,(H,11,12)", "smiles": "CCC/C=C(CC)/C=C/C(O)=O"}, {"compound_id": 3428592, "pref_name": "4-[2-(4-HYDROXYPHENYL)-3-BUTYNYL]PHENOL ", "inchikey": "MXIFCKWMUUNDJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O2/c1-2-13(14-5-9-16(18)10-6-14)11-12-3-7-15(17)8-4-12/h1,3-10,13,17-18H,11H2", "smiles": "Oc1ccc(CC(C#C)c2ccc(O)cc2)cc1"}, {"compound_id": 3221483, "pref_name": "GERANYL-PP", "inchikey": "GVVPGTZRZFNKDS-JXMROGBWSA-N", "inchi": "InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+", "smiles": "CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O"}, {"compound_id": 3249216, "pref_name": "CHLORDENE", "inchikey": "XCJXQCUJXDUNDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl6/c11-6-7(12)9(14)5-3-1-2-4(5)8(6,13)10(9,15)16/h1-2,4-5H,3H2", "smiles": "ClC1=C(Cl)C2(Cl)C3C=CCC3C1(Cl)C2(Cl)Cl"}, {"compound_id": 3460610, "pref_name": "4-(4-(3-(3,4-DIFLUOROPHENYL)THIOUREIDO)PHENYLTHIO)-N-METHYLPICOLINAMIDE", "inchikey": "KUCHSGSZFQGUGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16F2N4OS2/c1-23-19(27)18-11-15(8-9-24-18)29-14-5-2-12(3-6-14)25-20(28)26-13-4-7-16(21)17(22)10-13/h2-11H,1H3,(H,23,27)(H2,25,26,28)", "smiles": "CNC(=O)c1cc(Sc2ccc(NC(=S)Nc3ccc(F)c(F)c3)cc2)ccn1"}, {"compound_id": 3460453, "pref_name": "5-METHYL-N-(6-((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)PYRIDIN-3-YL)PYRAZINE-2-CARBOXAMIDE", "inchikey": "LPVAIEVFFQISEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O4/c1-12-7-20(26)29-18-8-15(4-5-16(12)18)28-19-6-3-14(10-24-19)25-21(27)17-11-22-13(2)9-23-17/h3-11H,1-2H3,(H,25,27)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)c4cnc(C)cn4)cn3)ccc12"}, {"compound_id": 3457324, "pref_name": "(E)-3-(BENZO[D]OXAZOL-2-YL)ACRYLIC ACID", "inchikey": "XNJWCEYKQQMNIC-AATRIKPKSA-N", "inchi": "InChI=1S/C10H7NO3/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-6H,(H,12,13)/b6-5+", "smiles": "OC(=O)\\C=C\\c1oc2ccccc2n1"}, {"compound_id": 3433334, "pref_name": "6-(2-METHOXYPHENYL)-3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "QEGVGALMEUUHGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N6OS2/c1-7-10(22-18-14-7)11-15-16-13-19(11)17-12(21-13)8-5-3-4-6-9(8)20-2/h3-6,13,16H,1-2H3", "smiles": "COc1ccccc1C2=NN3C(NN=C3c4snnc4C)S2"}, {"compound_id": 3224484, "pref_name": "DITRIDECYL PHTHALATE", "inchikey": "YCZJVRCZIPDYHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-37-33(35)31-27-23-24-28-32(31)34(36)38-30-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCC)c1ccccc1C(=O)OCCCCCCCCCCCCC"}, {"compound_id": 3429120, "pref_name": "4-{2-[4-AMINO(IMINO)METHYLBENZYLOXY]PHENOXYMETHYL}PHENYL-IMINOMETHANAMINE ", "inchikey": "NGNNYXKLQYDNPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O2/c23-21(24)17-9-5-15(6-10-17)13-27-19-3-1-2-4-20(19)28-14-16-7-11-18(12-8-16)22(25)26/h1-12H,13-14H2,(H3,23,24)(H3,25,26)", "smiles": "NC(=N)c1ccc(COc2ccccc2OCc3ccc(cc3)C(=N)N)cc1"}, {"compound_id": 3207534, "pref_name": "1-CHLORO-N-[2,3,4-TRICHLORO-6-(2,4-DICHLOROPHENOXY)PHENYL]METHANESULFONAMIDE", "inchikey": "DOXVXHZRXAVLKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl6NO3S/c14-5-24(21,22)20-13-10(4-8(17)11(18)12(13)19)23-9-2-1-6(15)3-7(9)16/h1-4,20H,5H2", "smiles": "ClCS(=O)(=O)Nc1c(Cl)c(Cl)c(Cl)cc1Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3248400, "pref_name": "SODIUM 7-[(3-AMINOBENZOYL)AMINO]-4-HYDROXY-3-(PHENYLAZO)NAPHTHALENE-2-SULPHONATE", "inchikey": "QOXAGGMMRVMFOB-UHFFFAOYSA-M", "inchi": "InChI=1/C23H18N4O5S.Na/c24-16-6-4-5-14(11-16)23(29)25-18-9-10-19-15(12-18)13-20(33(30,31)32)21(22(19)28)27-26-17-7-2-1-3-8-17;/h1-13,28H,24H2,(H,25,29)(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3)C2O)S(=O)(=O)[O-])C=4C=CC=C(N)C4"}, {"compound_id": 3209160, "pref_name": "4-IMIDAZOLIDINONE, 5-[4-(3-ETHYLNAPHTHO[2,1-D]THIAZOL-2(3H)-YLIDENE)-2-BUTENYLIDENE]-3-HEPTYL-1-PHENYL-2-THIOXO-", "inchikey": "WWIBWTBIRUETRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H35N3OS2/c1-3-5-6-7-15-24-35-32(37)29(36(33(35)38)26-17-9-8-10-18-26)20-13-14-21-30-34(4-2)28-23-22-25-16-11-12-19-27(25)31(28)39-30/h8-14,16-23H,3-7,15,24H2,1-2H3/b14-13+,29-20+,30-21-", "smiles": "CCCCCCCN1C(=S)N(/C(=C/C=C/C=c/2sc3c(ccc4ccccc34)n2CC)/C1=O)c1ccccc1"}, {"compound_id": 3447847, "pref_name": "3-(HYDROXY(2,4,5-TRIMETHOXYPHENYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "GDOCNDMWHOXWSA-NXVVXOECSA-N", "inchi": "InChI=1S/C17H21NO6/c1-9(2)18-8-11(19)15(17(18)21)16(20)10-6-13(23-4)14(24-5)7-12(10)22-3/h6-7,9,20H,8H2,1-5H3/b16-15-", "smiles": "COc1cc(OC)c(cc1OC)\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 3228121, "pref_name": "[[PENTAKIS(BROMOMETHYL)PHENYL]METHYL]TRIPHENYLPHOSPHONIUM BROMIDE", "inchikey": "VYSBPBFVWUKOFT-UHFFFAOYSA-M", "inchi": "InChI=1/C30H27Br5P.BrH/c31-16-25-26(17-32)28(19-34)30(29(20-35)27(25)18-33)21-36(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;/h1-15H,16-21H2;1H/q+1;/p-1", "smiles": "[Br-].BrCC=1C(=C(C(=C(C1CBr)CBr)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4)CBr)CBr"}, {"compound_id": 3243288, "pref_name": "LEVOPHENACYLMORPHAN", "inchikey": "RCYBMSQOSGJZLO-BGWNEDDSSA-N", "inchi": "InChI=1/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2", "smiles": "O=C(C=1C=CC=CC1)CN2CCC34C5=CC(O)=CC=C5CC2C4CCCC3"}, {"compound_id": 3440427, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((3-((E)-3-M-TOLYLACRYLOYL)PHENOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "HNRRKRJZTVTXMT-RRSKOYKZSA-N", "inchi": "InChI=1S/C28H26O5/c1-20-8-6-9-21(16-20)14-15-27(29)22-11-7-12-24(17-22)33-18-23-10-4-5-13-25(23)26(19-31-2)28(30)32-3/h4-17,19H,18H2,1-3H3/b15-14+,26-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3cccc(C)c3"}, {"compound_id": 3213322, "pref_name": "4-[[4-[[[4-[[1-(4,5-DIMETHYL-3,6-DIOXO-2-PROPYL-1,4-CYCLOHEXADIEN-1-YL)TETRADECYL]SULPHONYL]PHENYL]AMINO]SULPHONYL]PHENYL]AZO]-4,5-DIHYDRO-N-METHYL-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOXAMIDE", "inchikey": "RRTWOLVAILJHDL-UHFFFAOYSA-N", "inchi": "InChI=1/C48H60N6O8S2/c1-6-8-9-10-11-12-13-14-15-16-20-24-41(42-40(21-7-2)45(55)33(3)34(4)46(42)56)63(59,60)38-29-27-36(28-30-38)53-64(61,62)39-31-25-35(26-32-39)50-51-44-43(47(57)49-5)52-54(48(44)58)37-22-18-17-19-23-37/h17-19,22-23,25-32,41,44,53H,6-16,20-21,24H2,1-5H3,(H,49,57)", "smiles": "O=C(NC)C1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)S(=O)(=O)C(C=4C(=O)C(=C(C(=O)C4CCC)C)C)CCCCCCCCCCCCC)C=5C=CC=CC5"}, {"compound_id": 3442060, "pref_name": "1-TERT-BUTYL-3-((4-TERT-BUTYLPHENYL)(HYDROXY)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "MLVOHWUIHMFWTF-NXVVXOECSA-N", "inchi": "InChI=1S/C19H25NO3/c1-18(2,3)13-9-7-12(8-10-13)16(22)15-14(21)11-20(17(15)23)19(4,5)6/h7-10,22H,11H2,1-6H3/b16-15-", "smiles": "CC(C)(C)N1CC(=O)\\C(=C(\\O)/c2ccc(cc2)C(C)(C)C)\\C1=O"}, {"compound_id": 2128389, "pref_name": "TECARFARIN", "inchikey": "QFLNTQDOVCLQKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3", "smiles": "CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3435805, "pref_name": "6-(CHLOROMETHYL)-2-{[4-(4-CHLOROPHENYL)PIPERAZIN-1-YL]METHYL}-3-HYDROXY-4H-PYRAN-4-ONE", "inchikey": "MKFIGKJIYRGYAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18Cl2N2O3/c18-10-14-9-15(22)17(23)16(24-14)11-20-5-7-21(8-6-20)13-3-1-12(19)2-4-13/h1-4,9,23H,5-8,10-11H2", "smiles": "OC1=C(CN2CCN(CC2)c3ccc(Cl)cc3)OC(=CC1=O)CCl"}, {"compound_id": 3254767, "pref_name": "TRIBROMOCHLOROMETHANE", "inchikey": "GKXZMEXQUWZGJK-UHFFFAOYSA-N", "inchi": "InChI=1/CBr3Cl/c2-1(3,4)5", "smiles": "ClC(Br)(Br)Br"}, {"compound_id": 3449050, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(METHYLSULFONYL)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "GVFRZUGAZDLJHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N6O7S2/c1-27-10-8-11(28-2)18-14(17-10)19-15(22)20-30(25,26)13-12(29(3,23)24)16-9-6-4-5-7-21(9)13/h4-8H,1-3H3,(H2,17,18,19,20,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(nc3ccccn23)S(=O)(=O)C)n1"}, {"compound_id": 3249099, "pref_name": "DEETHYLATRAZINE", "inchikey": "DFWFIQKMSFGDCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)", "smiles": "CC(C)Nc1nc(N)nc(Cl)n1"}, {"compound_id": 3205331, "pref_name": "OCTADECANOIC ACID, METHYL ESTER, REACTION PRODUCTS WITH 1-(2-HYDROXY-2-METHYLPROPOXY)-2,2,6,6-TETRAMETHYL-4-PIPERIDINOL", "inchikey": "KWXNZPMVDRSDOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2.C13H27NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-11(2)7-10(15)8-12(3,4)14(11)17-9-13(5,6)16/h3-18H2,1-2H3;10,15-16H,7-9H2,1-6H3", "smiles": "CC(C)(O)CON1C(C)(C)CC(O)CC1(C)C.CCCCCCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3458860, "pref_name": "6-HYDROXY-2,2-TETRAMETHYLENE-2,3-DIHYDROBENZOPYRAN-4-ONE SEMICARBAZONE", "inchikey": "IYGQMUMBFACHPY-LFIBNONCSA-N", "inchi": "InChI=1S/C14H17N3O3/c15-13(19)17-16-11-8-14(5-1-2-6-14)20-12-4-3-9(18)7-10(11)12/h3-4,7,18H,1-2,5-6,8H2,(H3,15,17,19)/b16-11+", "smiles": "NC(=O)N\\N=C\\1/CC2(CCCC2)Oc3ccc(O)cc13"}, {"compound_id": 3457020, "pref_name": "O,O'-DIMETHYL ALPHA-(2-CHLORO-4-FLUOROPHENOXYACETOXY)-ALPHA-(FURAN-2-YL)METHYLPHOSPHONATE", "inchikey": "IGJVRBVNSZKAES-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClFO7P/c1-20-25(19,21-2)15(13-4-3-7-22-13)24-14(18)9-23-12-6-5-10(17)8-11(12)16/h3-8,15H,9H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)cc1Cl)c2occc2"}, {"compound_id": 3195683, "pref_name": "4-(METHYLTHIO)-3,5-XYLENOL", "inchikey": "JGFZITGNFAVSKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3", "smiles": "CSc1c(C)cc(O)cc1C"}, {"compound_id": 3215777, "pref_name": "3,4-DIHYDRO-3-(4-METHOXYPHENYL)-2H-1-BENZOPYRAN-6,7-DIOL", "inchikey": "HEMAEFVLALEJDS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16O4/c1-19-13-4-2-10(3-5-13)12-6-11-7-14(17)15(18)8-16(11)20-9-12/h2-5,7-8,12,17-18H,6,9H2,1H3", "smiles": "OC=1C=C2OCC(C3=CC=C(OC)C=C3)CC2=CC1O"}, {"compound_id": 3429706, "pref_name": "SID24798175 ", "inchikey": "RTGXXLFEOHIIBM-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H10O3/c14-12-6-2-1-5-11(12)13(15)8-7-10-4-3-9-16-10/h1-9,14H/b8-7+", "smiles": "Oc1ccccc1C(=O)\\C=C\\c2occc2"}, {"compound_id": 3453881, "pref_name": "1-PHENETHYL-2-PHENYL-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "SQZOWIPZHIDIKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c1-3-7-15(8-4-1)11-13-19-14-12-18-17(19)16-9-5-2-6-10-16/h1-10H,11-14H2", "smiles": "C(Cc1ccccc1)N2CCN=C2c3ccccc3"}, {"compound_id": 3195705, "pref_name": "4-[[1-HYDROXY-6-[[[[5-HYDROXY-6-(PHENYLAZO)-7-SULPHO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-SULPHO-2-NAPHTHYL]AZO]BENZOIC ACID", "inchikey": "VJHZFJOJOFPVJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C34H24N6O11S2/c41-31-25-12-10-23(14-19(25)16-27(52(46,47)48)29(31)39-37-21-4-2-1-3-5-21)35-34(45)36-24-11-13-26-20(15-24)17-28(53(49,50)51)30(32(26)42)40-38-22-8-6-18(7-9-22)33(43)44/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51)", "smiles": "OS(=O)(=O)c3cc1cc(ccc1c(O)c3N=Nc2ccccc2)NC(=O)Nc4ccc6c(c4)cc(c(N=Nc5ccc(cc5)C(O)=O)c6O)S(O)(=O)=O"}, {"compound_id": 3215916, "pref_name": "5-METHYLBENZOXAZOLE-2-ACETAMIDE", "inchikey": "SVDXZZAXEZBBNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O2/c1-6-2-3-8-7(4-6)12-10(14-8)5-9(11)13/h2-4H,5H2,1H3,(H2,11,13)", "smiles": "Cc1cc2c(oc(CC(=O)N)n2)cc1"}, {"compound_id": 3452808, "pref_name": "(E)-1-METHYL-4-(2-(4-(METHYLSULFONYL)PHENYL)-1-PHENYLVINYL)BENZENE", "inchikey": "INOACHRZBZNIFE-CJLVFECKSA-N", "inchi": "InChI=1S/C22H20O2S/c1-17-8-12-20(13-9-17)22(19-6-4-3-5-7-19)16-18-10-14-21(15-11-18)25(2,23)24/h3-16H,1-2H3/b22-16+", "smiles": "Cc1ccc(cc1)\\C(=C\\c2ccc(cc2)S(=O)(=O)C)\\c3ccccc3"}, {"compound_id": 3235975, "pref_name": "2-[(4-CHLORO-2-NITROPHENYL)AZO]-N-(4-ETHOXYPHENYL)-3-OXOBUTYRAMIDE", "inchikey": "ZCDDNAUHUZEVSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17ClN4O5/c1-3-28-14-7-5-13(6-8-14)20-18(25)17(11(2)24)22-21-15-9-4-12(19)10-16(15)23(26)27/h4-10,17H,3H2,1-2H3,(H,20,25)", "smiles": "O=C(NC1=CC=C(OCC)C=C1)C(N=NC2=CC=C(Cl)C=C2[N+](=O)[O-])C(=O)C"}, {"compound_id": 3260932, "pref_name": "ETHANONE, 1-(4,11,11,-TRIMETHYL-8-METHYLENEBICYCLO[7.2.0]UNDEC-4-ENYL)-[1R-(1A,4E,9B]", "inchikey": "WZIZCKUUGNOQRC-JKYWCBHUSA-N", "inchi": "InChI=1S/C16H26O/c1-10-6-5-7-11(2)15-8-12(3)16(15)9-14(10)13(4)17/h6,11-12,14-16H,5,7-9H2,1-4H3/b10-6-/t11-,12-,14+,15+,16-/m1/s1", "smiles": "C[C@@H]1CC/C=C(C)/[C@H](C[C@@H]2[C@H](C)C[C@@H]12)C(C)=O"}, {"compound_id": 3209648, "pref_name": "BENZO[B]NAPHTHO[2,1-D]THIOPHENE", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H", "smiles": "s1c2c(cccc2)c2c1c1c(cccc1)cc2"}, {"compound_id": 3235248, "pref_name": "2',6'-DIFLUOROPROPIOPHENONE", "inchikey": "ISFKUAKHXQLAFN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8F2O/c1-2-8(12)9-6(10)4-3-5-7(9)11/h3-5H,2H2,1H3", "smiles": "O=C(C=1C(F)=CC=CC1F)CC"}, {"compound_id": 3248542, "pref_name": "1,1'-METHYLENEBIS[4-(2,3-EPOXYPROPOXY)CYCLOHEXANE]", "inchikey": "GFSFMWIMDVXLEA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H32O4/c1-5-16(20-10-18-12-22-18)6-2-14(1)9-15-3-7-17(8-4-15)21-11-19-13-23-19/h14-19H,1-13H2", "smiles": "O1CC1COC2CCC(CC2)CC3CCC(OCC4OC4)CC3"}, {"compound_id": 3460899, "pref_name": "N-(4-CHLOROPHENYL)CINNAMAMIDE", "inchikey": "LSOIYQMAEOVIGQ-IZZDOVSWSA-N", "inchi": "InChI=1S/C15H12ClNO/c16-13-7-9-14(10-8-13)17-15(18)11-6-12-4-2-1-3-5-12/h1-11H,(H,17,18)/b11-6+", "smiles": "Clc1ccc(NC(=O)\\C=C\\c2ccccc2)cc1"}, {"compound_id": 3238053, "pref_name": "N-{3-[5-(4-CHLOROPHENYL)-1-(2,6-DICHLOROBENZOYL)-1H-PYRROLO[2,3-B]PYRIDINE-3-CARBONYL]-2,4-DIFLUOROPHENYL}PROPANE-1-SULFONAMIDE", "inchikey": "PPUPUTQAJAIAIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20Cl3F2N3O4S/c1-2-12-43(41,42)37-24-11-10-23(34)26(27(24)35)28(39)20-15-38(30(40)25-21(32)4-3-5-22(25)33)29-19(20)13-17(14-36-29)16-6-8-18(31)9-7-16/h3-11,13-15,37H,2,12H2,1H3", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(cc23)-c2ccc(Cl)cc2)c1F"}, {"compound_id": 3242068, "pref_name": "N,N-BIS(2-CHLOROETHYL)-P-TOLUENESULPHONAMIDE", "inchikey": "PTVBBIMKLOMGSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Cl2NO2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N(CCCl)CCCl"}, {"compound_id": 3227968, "pref_name": "TETRADECYL ACETOACETATE", "inchikey": "FUCMCKCYPNPVSS-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-18(20)16-17(2)19/h3-16H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCC)CC(=O)C"}, {"compound_id": 3238244, "pref_name": "6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-2-SULPHONYL CHLORIDE", "inchikey": "UTRUYGGYSAKGBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5ClN2O3S/c11-17(15,16)9-3-1-2-7-6(9)4-5-8(13-12)10(7)14/h1-5H", "smiles": "ClS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O"}, {"compound_id": 3240532, "pref_name": "GLYCEROL MONOMYRISTATE", "inchikey": "TVIMZSOUQXNWHO-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h16,18-19H,2-15H2,1H3", "smiles": "O=C(OC(CO)CO)CCCCCCCCCCCCC"}, {"compound_id": 3459957, "pref_name": "4-AMINO-N-((4-OXO-3-PHENYL-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "QSPKKLNKBUKOTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N4O3S/c22-15-10-12-17(13-11-15)29(27,28)23-14-20-24-19-9-5-4-8-18(19)21(26)25(20)16-6-2-1-3-7-16/h1-13,23H,14,22H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccccc4"}, {"compound_id": 3428439, "pref_name": "TERT-BUTYL 4'-((3-BUTYL-1-(2-CHLORO-5-(FURAN-2-CARBOXAMIDO)PHENYL)-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "LOPJXNWIMDWJRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H35ClFN5O7S/c1-5-6-13-31-39-42(28-20-24(16-17-26(28)36)38-32(43)29-11-9-18-48-29)34(45)41(31)21-23-15-14-22(19-27(23)37)25-10-7-8-12-30(25)50(46,47)40-33(44)49-35(2,3)4/h7-12,14-20H,5-6,13,21H2,1-4H3,(H,38,43)(H,40,44)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5occc5)ccc4Cl"}, {"compound_id": 3194189, "pref_name": "N(1)-ACETYLSPERMIDINE", "inchikey": "MQTAVJHICJWXBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)", "smiles": "CC(=O)NCCCNCCCCN"}, {"compound_id": 3254454, "pref_name": "DINITRO-O-CRESOL", "inchikey": "IUOFDOCUNLJHFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O5/c1-4-6(10)3-2-5(8(11)12)7(4)9(13)14/h2-3,10H,1H3", "smiles": "CC1=C(O)C=CC(=C1[N+]([O-])=O)[N+]([O-])=O;[Pb++].Cc1c([O-])ccc(c1[N+]([O-])=O)[N+]([O-])=O.Cc2c([O-])ccc(c2[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3224485, "pref_name": "4,4'-BIS[(4-AMINO-6-MORPHOLINO-S-TRIAZIN-2-YL)AMINO]-2,2'-STILBENEDISULPHONIC ACID, DISODIUM SALT", "inchikey": "YZHFTMIJERDUSS-UHFFFAOYSA-L", "inchi": "InChI=1S/C28H32N12O8S2.2Na/c29-23-33-25(37-27(35-23)39-7-11-47-12-8-39)31-19-5-3-17(21(15-19)49(41,42)43)1-2-18-4-6-20(16-22(18)50(44,45)46)32-26-34-24(30)36-28(38-26)40-9-13-48-14-10-40;;/h1-6,15-16H,7-14H2,(H,41,42,43)(H,44,45,46)(H3,29,31,33,35,37)(H3,30,32,34,36,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].NC1=NC(NC2=CC(=C(C=CC3=C(C=C(NC4=NC(=NC(N)=N4)N4CCOCC4)C=C3)S([O-])(=O)=O)C=C2)S([O-])(=O)=O)=NC(=N1)N1CCOCC1"}, {"compound_id": 3449662, "pref_name": "(2R,3S,5R)-5-((S)-2-BROMO-1-CHLOROPROPAN-2-YL)-2-(2-BROMO-1-CHLOROVINYL)-2-METHYLTETRAHYDROFURAN-3-YL ACETATE", "inchikey": "JKJDNZFOACWTKF-MRTQXXJCSA-N", "inchi": "InChI=1S/C12H16Br2Cl2O3/c1-7(17)18-10-4-9(11(2,14)6-15)19-12(10,3)8(16)5-13/h5,9-10H,4,6H2,1-3H3/b8-5-/t9-,10+,11?,12+/m1/s1", "smiles": "CC(=O)O[C@H]1C[C@@H](O[C@@]1(C)\\C(=C\\Br)\\Cl)C(C)(Br)CCl"}, {"compound_id": 2318990, "pref_name": "TEMSAVIR", "inchikey": "QRPZBKAMSFHVRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3", "smiles": "COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12"}, {"compound_id": 3249575, "pref_name": "PIBAXIZINE", "inchikey": "KMUBBNQZNBTUSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO4/c26-23(27)19-29-18-17-28-16-15-25-13-11-22(12-14-25)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10H,11-19H2,(H,26,27)", "smiles": "OC(=O)COCCOCCN1CCC(CC1)=C(c2ccccc2)c3ccccc3"}, {"compound_id": 3237417, "pref_name": "[SALICYLATO(2-)-O1,O2]MERCURY", "inchikey": "IOQKJDCMPKUNQN-UHFFFAOYSA-L", "inchi": "InChI=1S/C7H6O3.Hg/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+2/p-2", "smiles": "O=C1O[Hg]Oc2ccccc12"}, {"compound_id": 3249820, "pref_name": "METHYL 3-OXO-2-PENTYLIDENECYCLOPENTANEACETATE", "inchikey": "BJWUCYNWZYDBHN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h6,10H,3-5,7-9H2,1-2H3", "smiles": "O=C(OC)CC1C(=CCCCC)C(=O)CC1"}, {"compound_id": 3440623, "pref_name": "3-METHOXY-1H-PHENALEN-1-ONE", "inchikey": "MEDDRBLADFZXGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2/c1-16-13-8-12(15)10-6-2-4-9-5-3-7-11(13)14(9)10/h2-8H,1H3", "smiles": "COC1=CC(=O)c2cccc3cccc1c23"}, {"compound_id": 3261900, "pref_name": "ETHOXYD", "inchikey": "PRXHANOJNVGVGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O2S/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2/h5-12H,3-4H2,1-2H3,(H2,18,19,22)", "smiles": "CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1"}, {"compound_id": 3430754, "pref_name": "5,6-DIMETHOXY-2-(3-(PYRROLIDIN-1-YLMETHYL)BENZYL)-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "YCLJOKFUFRTIMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO3/c1-26-21-13-18-12-19(23(25)20(18)14-22(21)27-2)11-16-6-5-7-17(10-16)15-24-8-3-4-9-24/h5-7,10,13-14,19H,3-4,8-9,11-12,15H2,1-2H3", "smiles": "COc1cc2CC(Cc3cccc(CN4CCCC4)c3)C(=O)c2cc1OC"}, {"compound_id": 3242065, "pref_name": "(E)-3-[2-(4-PYRIDYL)VINYL]PYRIDINE", "inchikey": "LELJBILQTLAIMQ-ONEGZZNKSA-N", "inchi": "InChI=1/C12H10N2/c1-2-12(10-14-7-1)4-3-11-5-8-13-9-6-11/h1-10H", "smiles": "N=1C=CC(=CC1)C=CC=2C=NC=CC2"}, {"compound_id": 3203255, "pref_name": "17-HYDROXY-6-METHYL-19-NORPREGNA-4,6-DIENE-3,20-DIONE", "inchikey": "KZUIYQJTUIACIG-YBZCJVABSA-N", "inchi": "InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1", "smiles": "CC(=O)C1(O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC12C"}, {"compound_id": 3202770, "pref_name": "[4AR-(4AA,6A\u00df,10AA,10B\u00df)]-DODECAHYDRO-4A,7,7,10A-TETRAMETHYL-3H-NAPHTH[2,1-B]PYRAN-3-ONE", "inchikey": "WYVSRZOZEFTSIK-UHFFFAOYSA-N", "inchi": "InChI=1/C17H28O2/c1-15(2)7-5-8-17(4)13(15)6-9-16(3)10-12(18)11-19-14(16)17/h13-14H,5-11H2,1-4H3", "smiles": "O=C1COC2C(C)(C1)CCC3C(C)(C)CCCC23C"}, {"compound_id": 3193746, "pref_name": "CYCLOHEXENE, 4-(1,1-DIMETHYLETHYL)-", "inchikey": "PJTMQLHFQYFBBB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18/c1-10(2,3)9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3", "smiles": "CC(C)(C)C1CCC=CC1"}, {"compound_id": 2127868, "pref_name": "PLITIDEPSIN", "inchikey": "UUSZLLQJYRSZIS-LXNNNBEUSA-N", "inchi": "InChI=1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1", "smiles": "CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O"}, {"compound_id": 2324954, "pref_name": "ELINZANETANT", "inchikey": "DWRIJNIPBUFCQS-DQEYMECFSA-N", "inchi": "InChI=1S/C33H35F7N4O3/c1-19-9-23(34)5-6-26(19)27-13-29(44-16-25-18-47-8-7-43(25)15-24(44)17-45)41-14-28(27)42(4)30(46)31(2,3)20-10-21(32(35,36)37)12-22(11-20)33(38,39)40/h5-6,9-14,24-25,45H,7-8,15-18H2,1-4H3/t24-,25-/m0/s1", "smiles": "Cc1cc(F)ccc1-c1cc(N2C[C@H]3COCCN3C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1"}, {"compound_id": 3208509, "pref_name": "3-METHYL-5-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)PENT-3-EN-2-OL", "inchikey": "SYSAACBNNCUINP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-10(12(3)15)6-8-13-9-7-11(2)14(13,4)5/h6-7,12-13,15H,8-9H2,1-5H3", "smiles": "OC(C(=CCC1CC=C(C)C1(C)C)C)C"}, {"compound_id": 3201920, "pref_name": "PHENYLACETALDEHYDE DIISOAMYL ACETAL", "inchikey": "SVLVFYGIGOCFCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O2/c1-15(2)10-12-19-18(20-13-11-16(3)4)14-17-8-6-5-7-9-17/h5-9,15-16,18H,10-14H2,1-4H3", "smiles": "CC(C)CCOC(Cc1ccccc1)OCCC(C)C"}, {"compound_id": 3229237, "pref_name": "N-(4-CHLOROPHENYL)-2-(HYDROXYIMINO)ACETAMIDE", "inchikey": "HPTQNIZSFRLFIU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7ClN2O2/c9-6-1-3-7(4-2-6)11-8(12)5-10-13/h1-5,13H,(H,11,12)", "smiles": "O=C(C=NO)NC1=CC=C(Cl)C=C1"}, {"compound_id": 3258042, "pref_name": "3-CHLORO-2,2-DIMETHYLPROPANOYL CHLORIDE", "inchikey": "MQZNDDUMJVSIMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Cl2O/c1-5(2,3-6)4(7)8/h3H2,1-2H3", "smiles": "CC(C)(CCl)C(=O)Cl"}, {"compound_id": 3194814, "pref_name": "[D-LEU1,MDHA-GSH7]MC-LR", "inchikey": "MVFPUYGZNZXUAN-HSROGDTGSA-N", "inchi": "InChI=1S/C62H97N13O18S/c1-32(2)25-43-56(84)72-44(26-33(3)4)57(85)74-51(61(91)92)37(8)53(81)70-41(17-14-24-66-62(64)65)55(83)69-40(20-18-34(5)27-35(6)47(93-10)28-38-15-12-11-13-16-38)36(7)52(80)71-42(60(89)90)21-23-49(77)75(9)46(58(86)73-43)31-94-30-45(54(82)67-29-50(78)79)68-48(76)22-19-39(63)59(87)88/h11-13,15-16,18,20,27,32-33,35-37,39-47,51H,14,17,19,21-26,28-31,63H2,1-10H3,(H,67,82)(H,68,76)(H,69,83)(H,70,81)(H,71,80)(H,72,84)(H,73,86)(H,74,85)(H,78,79)(H,87,88)(H,89,90)(H,91,92)(H4,64,65,66)/b20-18+,34-27+/t35-,36-,37-,39-,40-,41-,42+,43+,44-,45-,46?,47-,51+/m0/s1", "smiles": "O=C(N(C1([H])CSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@H](N)C(O)=O)=O)C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](NC([C@@H](CC(C)C)NC1=O)=O)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3449513, "pref_name": "4-(4-TERT-BUTYLPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "BSLYZWPZAJLGFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19F2NO/c1-19(2,3)13-9-7-12(8-10-13)16-11-23-18(22-16)17-14(20)5-4-6-15(17)21/h4-10,16H,11H2,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3239926, "pref_name": "2-FURFURYL ISOTHIOCYANATE", "inchikey": "ICXYINJACKJQQV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5NOS/c9-5-7-4-6-2-1-3-8-6/h1-3H,4H2", "smiles": "S=C=NCC=1OC=CC1"}, {"compound_id": 3251261, "pref_name": "PYRIDIN-4-AMINE 1-OXIDE", "inchikey": "NDMWRWICFFKKDR-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2", "smiles": "[O-][N+]1=CC=C(N)C=C1"}, {"compound_id": 2319508, "pref_name": "CHS-828", "inchikey": "BOIPLTNGIAPDBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)", "smiles": "N#CN=C(NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1"}, {"compound_id": 3226841, "pref_name": "[D-VAL1]MC\u2010LR", "inchikey": "QEBMEJHOLOTQNA-ZTAMYMMKSA-N", "inchi": "InChI=1S/C51H78N10O12/c1-27(2)24-38-47(67)60-42(50(71)72)32(8)44(64)56-36(18-15-23-54-51(52)53)46(66)55-35(20-19-29(5)25-30(6)39(73-11)26-34-16-13-12-14-17-34)31(7)43(63)57-37(49(69)70)21-22-40(62)61(10)33(9)45(65)59-41(28(3)4)48(68)58-38/h12-14,16-17,19-20,25,27-28,30-32,35-39,41-42H,9,15,18,21-24,26H2,1-8,10-11H3,(H,55,66)(H,56,64)(H,57,63)(H,58,68)(H,59,65)(H,60,67)(H,69,70)(H,71,72)(H4,52,53,54)/b20-19+,29-25+/t30-,31-,32-,35-,36-,37+,38-,39-,41+,42+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(C)C)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3215853, "pref_name": "TRAMADOL MET 21 -497", "inchikey": "SWQWCCLWRHOGDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H37ClN2O9/c1-27(2,25,23-20(32)18(30)19(31)21(36-23)22(33)26-12-17(28)29)13-15-7-4-5-10-24(15,34)14-8-6-9-16(11-14)35-3/h6,8-9,11,15,18-21,23,30-32,34H,4-5,7,10,12-13H2,1-3H3,(H,26,33)(H,28,29)", "smiles": "C1(O)(c2cc(OC)ccc2)C(CCCC1)CN(C3C(C(C(C(O3)C(NCC(O)=O)=O)O)O)O)(C)(Cl)C"}, {"compound_id": 3257809, "pref_name": "2-AMINO-3-METHYLPYRIDINE", "inchikey": "RGDQRXPEZUNWHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)", "smiles": "Cc1c(N)nccc1"}, {"compound_id": 2124587, "pref_name": "MEPHENYTOIN", "inchikey": "GMHKMTDVRCWUDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)", "smiles": "CCC1(c2ccccc2)NC(=O)N(C)C1=O"}, {"compound_id": 3441762, "pref_name": "AMINO(2-BROMOPHENYL)METHYLPHOSPHONIC ACID", "inchikey": "WVJZCUVVKSVAMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9BrNO3P/c8-6-4-2-1-3-5(6)7(9)13(10,11)12/h1-4,7H,9H2,(H2,10,11,12)", "smiles": "NC(c1ccccc1Br)P(=O)(O)O"}, {"compound_id": 2323742, "pref_name": "LORATADINE", "inchikey": "JCCNYMKQOSZNPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3", "smiles": "CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1"}, {"compound_id": 3199721, "pref_name": "POLY(ETHYLENEDIAMINE-CO-LINOLEIC ACID DIMER)", "inchikey": "KYBYPDUGGWLXNO-UHFFFAOYSA-N", "inchi": "InChI=1S/2C18H32O2.C2H8N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-4H2", "smiles": "NCCN.[H]C(CCCCC)=C([H])CC([H])=C([H])CCCCCCCC(O)=O.[H]C(CCCCC)=C([H])CC([H])=C([H])CCCCCCCC(O)=O"}, {"compound_id": 3239365, "pref_name": "[DHA7]MC-HTYR", "inchikey": "KGAVCHMHGJSYBJ-ZNUBTALFSA-N", "inchi": 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"InChI=1S/C20H30N2O5S/c1-6-7-8-13-27-17-10-9-16(14-18(17)26-4)11-12-21-20(23)19(15(2)3)22-28(5,24)25/h9-10,14-15,19,22H,6,11-13H2,1-5H3,(H,21,23)/t19-/m0/s1", "smiles": "CCC#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)C)C(C)C)cc1OC"}, {"compound_id": 3234889, "pref_name": "NIFENALOL", "inchikey": "UAORFCGRZIGNCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3", "smiles": "CC(C)NCC(O)c1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3202429, "pref_name": "IBAFLOXACIN", "inchikey": "DXKRGNXUIRKXNR-UHFFFAOYSA-N", "smiles": "CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2C)F)C(=O)O"}, {"compound_id": 3437499, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(2-NITROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "XBHZSMFKCSLBGB-NVQSTNCTSA-N", "inchi": "InChI=1S/C28H24ClN5O4/c1-38-22-13-11-19(12-14-22)23-18-26(35)33(21-8-6-7-20(29)17-21)28(32-15-4-5-16-32)27(23)31-30-24-9-2-3-10-25(24)34(36)37/h2-3,6-14,17-18H,4-5,15-16H2,1H3/b31-30+", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2N=Nc3ccccc3[N+](=O)[O-])N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3436220, "pref_name": "1-(1-(1H-BENZIMIDAZOL-2-YL)ETHYLIDENEAMINO)-6-(4-HYDROXY-3-METHOXYBENZYLIDENEAMINO)-4-(2-HYDROXYPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3,5-DICARBONITRILE", "inchikey": "CZXIMKNURFWEBT-ZTYKHXBDSA-N", "inchi": "InChI=1S/C30H21N7O4/c1-17(28-34-22-8-4-5-9-23(22)35-28)36-37-29(33-16-18-11-12-25(39)26(13-18)41-2)20(14-31)27(21(15-32)30(37)40)19-7-3-6-10-24(19)38/h3-13,16,38-39H,1-2H3,(H,34,35)/b33-16+,36-17+", "smiles": "COc1cc(\\C=N\\C2=C(C#N)C(=C(C#N)C(=O)N2\\N=C(/C)\\c3nc4ccccc4[nH]3)c5ccccc5O)ccc1O"}, {"compound_id": 3447713, "pref_name": "ISOPROPYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZOATE", "inchikey": "GZOMDEWNWODVJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNO4/c1-10(2)24-18(23)14-9-11(7-8-15(14)19)20-16(21)12-5-3-4-6-13(12)17(20)22/h7-10H,3-6H2,1-2H3", "smiles": "CC(C)OC(=O)c1cc(ccc1Cl)N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 3236447, "pref_name": "ETHANE, 2-CHLORO-1,1-DIETHOXY-", "inchikey": "OVXJWSYBABKZMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13ClO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3", "smiles": "CCOC(CCl)OCC"}, {"compound_id": 3208442, "pref_name": "C15, 8 EO CARBOXYMETHYLATED ACID", "inchikey": "XNYWKDGLILVWFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H62O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34-16-17-35-18-19-36-20-21-37-22-23-38-24-25-39-26-27-40-28-29-41-30-31(32)33/h2-30H2,1H3,(H,32,33)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3193558, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 5-[[4-CHLORO-6-[[3-[[4-CHLORO-6-(1-METHYLETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]-4-SULFOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(4-METHYL-2-SULFOPHENYL)AZO]-, TETRASODIUM SALT", "inchikey": "PNSMLDDGZOBEEB-UHFFFAOYSA-J", "inchi": "InChI=1/C32H27Cl2N11O14S4.4Na/c1-13(2)59-32-41-28(34)40-31(43-32)36-19-11-16(5-7-21(19)61(50,51)52)35-29-38-27(33)39-30(42-29)37-20-12-17(60(47,48)49)9-15-10-23(63(56,57)58)25(26(46)24(15)20)45-44-18-6-4-14(3)8-22(18)62(53,54)55;;;;/h4-13,46H,1-3H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,36,40,41,43)(H2,35,37,38,39,42);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(C=C3S(=O)(=O)[O-])C)C(O)=C2C(=C1)NC=4N=C(Cl)N=C(N4)NC5=CC=C(C(=C5)NC=6N=C(Cl)N=C(N6)OC(C)C)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3228909, "pref_name": "P-HYDROXYPHENYL ACRYLATE", "inchikey": "NIUHGYUFFPSEOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c1-2-9(11)12-8-5-3-7(10)4-6-8/h2-6,10H,1H2", "smiles": "Oc1ccc(OC(=O)C=C)cc1"}, {"compound_id": 3241913, "pref_name": "2,6-DIMETHOXYPYRIDINE", "inchikey": "IBTGEEMBZJBBSH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO2/c1-9-6-4-3-5-7(8-6)10-2/h3-5H,1-2H3", "smiles": "N=1C(OC)=CC=CC1OC"}, {"compound_id": 3250387, "pref_name": "4-(4-METHOXYPHENOXY)ANILINE", "inchikey": "VTYZDTAGEMAJMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO2/c1-15-11-6-8-13(9-7-11)16-12-4-2-10(14)3-5-12/h2-9H,14H2,1H3", "smiles": "COc1ccc(Oc2ccc(N)cc2)cc1"}, {"compound_id": 3436113, "pref_name": "ETHYL 5-AMINO-2-METHYL-4-P-TOLYL-7,8,9,10-TETRAHYDRO-6H-CYCLOHEPTA[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "UCSBKUKETUKSSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O2/c1-4-29-24(28)19-15(3)26-23-21(20(19)16-12-10-14(2)11-13-16)22(25)17-8-6-5-7-9-18(17)27-23/h10-13H,4-9H2,1-3H3,(H2,25,26,27)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCCc3c(N)c2c1c4ccc(C)cc4"}, {"compound_id": 2124535, "pref_name": "MACIMORELIN ACETATE", "inchikey": "WVDSKQXKCDZXLH-OHIDFYLOSA-N", "inchi": "InChI=1S/C26H30N6O3.C2H4O2/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21;1-2(3)4/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34);1H3,(H,3,4)/t22-,23-;/m1./s1", "smiles": "CC(=O)O.CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O"}, {"compound_id": 3437223, "pref_name": "DIMETHYL 2,6-DIMETHYL-4-[4-(6-METHYL-4-OXO-4H-PYRAN-2-YL)-PHENYL]-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "GLSCIMUPCYALEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23NO6/c1-12-10-17(25)11-18(30-12)15-6-8-16(9-7-15)21-19(22(26)28-4)13(2)24-14(3)20(21)23(27)29-5/h6-11,21,24H,1-5H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)C3=CC(=O)C=C(C)O3)C(=O)OC)C"}, {"compound_id": 3457344, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-2-CHLOROBENZAMIDE", "inchikey": "WQLMPPOQJXFOJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23ClFN3O4/c24-19-4-2-1-3-18(19)20(29)26-16-9-11-23(12-10-16)21(30)28(22(31)27-23)13-14-32-17-7-5-15(25)6-8-17/h1-8,16H,9-14H2,(H,26,29)(H,27,31)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NC(=O)c4ccccc4Cl)C2=O)cc1"}, {"compound_id": 3454506, "pref_name": "ISOASCARIDOLE", "inchikey": "LEZWCCRTFNBOBU-SGIHWFKDSA-N", "inchi": "InChI=1S/C10H16O2/c1-6(2)10-5-4-9(3)7(11-9)8(10)12-10/h6-8H,4-5H2,1-3H3/t7-,8+,9+,10+/m0/s1", "smiles": "CC(C)[C@]12CC[C@@]3(C)O[C@H]3[C@H]1O2"}, {"compound_id": 3248089, "pref_name": "3-(3-HYDROXYPROPOXY)PROPYL LAURATE", "inchikey": "CGGKBZSXQOLUNV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O4/c1-2-3-4-5-6-7-8-9-10-13-18(20)22-17-12-16-21-15-11-14-19/h19H,2-17H2,1H3", "smiles": "O=C(OCCCOCCCO)CCCCCCCCCCC"}, {"compound_id": 3216419, "pref_name": "1,1'-(1,2-DIBROMOETHANE-1,2-DIYL)BIS[3,4-DIBROMOCYCLOHEXANE]", "inchikey": "YBYGCIBLVFGTOD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20Br6/c15-9-3-1-7(5-11(9)17)13(19)14(20)8-2-4-10(16)12(18)6-8/h7-14H,1-6H2", "smiles": "BrC1CCC(CC1Br)C(Br)C(Br)C2CCC(Br)C(Br)C2"}, {"compound_id": 3222478, "pref_name": "2-NITROTOLUENE", "inchikey": "PLAZTCDQAHEYBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3", "smiles": "Cc1ccccc1[N+]([O-])=O"}, {"compound_id": 3443660, "pref_name": "4-((3-AMINO-5-OXO-1-PHENYL-1H-PYRAZOL-4-YLIDENE)METHYLAMINO)-N-(PYRIDIN-2-YL)-BENZENESULFONAMIDE", "inchikey": "LVPYVZCLOYJXIY-NBVRZTHBSA-N", "inchi": "InChI=1S/C21H18N6O3S/c22-20-18(21(28)27(25-20)16-6-2-1-3-7-16)14-24-15-9-11-17(12-10-15)31(29,30)26-19-8-4-5-13-23-19/h1-14,24H,(H2,22,25)(H,23,26)/b18-14+", "smiles": "NC1=NN(C(=O)/C/1=C/Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)c4ccccc4"}, {"compound_id": 3198952, "pref_name": "PYRIDINE, 3-(1-METHYL-1H-PYRROL-2-YL)-", "inchikey": "RYFOJXFXERAMLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3", "smiles": "Cn1cccc1c1cccnc1"}, {"compound_id": 3437959, "pref_name": "1-(3-AMINOPHENYL)-3-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)PROP-2-EN-1-ONE", "inchikey": "YZNYGLWKGUQPCK-FOCLMDBBSA-N", "inchi": "InChI=1S/C25H21N3O/c1-18-23(15-16-24(29)20-11-8-12-21(26)17-20)25(19-9-4-2-5-10-19)28(27-18)22-13-6-3-7-14-22/h2-17H,26H2,1H3/b16-15+", "smiles": "Cc1nn(c2ccccc2)c(c1\\C=C\\C(=O)c3cccc(N)c3)c4ccccc4"}, {"compound_id": 3202158, "pref_name": "1,2-PROPANEDIOL, 1-BENZOATE", "inchikey": "SCYRDAWUOAHQIE-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H12O3/c1-8(11)7-13-10(12)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3/t8-/m1/s1", "smiles": "CC(O)COC(=O)c1ccccc1"}, {"compound_id": 3227500, "pref_name": "DIMETHYLINDANOL", "inchikey": "XTBOPEPHSCCUBK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O/c1-8-7-9-5-3-4-6-10(9)11(8,2)12/h3-6,8,12H,7H2,1-2H3", "smiles": "OC1(C=2C=CC=CC2CC1C)C"}, {"compound_id": 3450698, "pref_name": "N'-BENZYLIDENE-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "GAFPZGGVFIPVEO-NHDPSOOVSA-N", "inchi": "InChI=1S/C19H14N4O/c24-19(23-21-11-13-6-2-1-3-7-13)17-10-15-14-8-4-5-9-16(14)22-18(15)12-20-17/h1-12,22H,(H,23,24)/b21-11-", "smiles": "O=C(N\\N=C/c1ccccc1)c2cc3c(cn2)[nH]c4ccccc34"}, {"compound_id": 3256224, "pref_name": "[ACETYL(4-FLUOROPHENYL)]ACETIC ACID", "inchikey": "RBHZLFQKJLXZRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9FO3/c1-6(12)9(10(13)14)7-2-4-8(11)5-3-7/h2-5,9H,1H3,(H,13,14)", "smiles": "CC(=O)C(C(O)=O)c1ccc(F)cc1"}, {"compound_id": 3194549, "pref_name": "METHOXYPHENYL(TRIFLUOROMETHYL)ACETONITRILE", "inchikey": "UBOJBAYKXZRZHI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8F3NO/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3", "smiles": "N#CC(OC)(C=1C=CC=CC1)C(F)(F)F"}, {"compound_id": 3194749, "pref_name": "TETRAPOTASSIUM 5-AMINO-9,10-DIHYDRO-9,10-DIOXO-8-[[3-SULPHONATO-4-[(SULPHONATOACETYL)AMINO]PHENYL]AMINO]ANTHRACENE-1,7-DISULPHONATE", "inchikey": "DZRQYPVNVSQAIN-UHFFFAOYSA-J", "inchi": "InChI=1/C22H17N3O15S4.4K/c23-11-7-15(44(38,39)40)20(19-18(11)21(27)10-2-1-3-13(42(32,33)34)17(10)22(19)28)24-9-4-5-12(14(6-9)43(35,36)37)25-16(26)8-41(29,30)31;;;;/h1-7,24H,8,23H2,(H,25,26)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4", "smiles": "[K+].[K+].[K+].[K+].O=C1C2=CC=CC(=C2C(=O)C3=C(NC4=CC=C(NC(=O)CS(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-])C(=CC(N)=C13)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3208125, "pref_name": "4,6-DICYCLOPENTYL-1,1,3,3-TETRAMETHYLINDAN-5-OL", "inchikey": "AQAKSSZDOPQCQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34O/c1-22(2)14-23(3,4)20-18(22)13-17(15-9-5-6-10-15)21(24)19(20)16-11-7-8-12-16/h13,15-16,24H,5-12,14H2,1-4H3", "smiles": "CC1(C)CC(C)(C)c2c1cc(C1CCCC1)c(O)c2C1CCCC1"}, {"compound_id": 3232310, "pref_name": "FURAN, 2,3-DIHYDRO-", "inchikey": "JKTCBAGSMQIFNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2", "smiles": "C1CC=CO1"}, {"compound_id": 3218879, "pref_name": "3,3-DIMETHYL-1-BUTANOL", "inchikey": "DUXCSEISVMREAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3", "smiles": "CC(C)(C)CCO"}, {"compound_id": 3258627, "pref_name": "PROTHIOCARB", "inchikey": "YRRBXJLFCBCKNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)", "smiles": "CCSC(=O)NCCCN(C)C"}, {"compound_id": 2125082, "pref_name": "PROPOXYPHENE NAPSYLATE", "inchikey": "GBKONKCASNNUQD-VGHSCWAPSA-N", "inchi": "InChI=1S/C22H29NO2.C10H8O3S.H2O/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);1H2/t18-,22+;;/m1../s1", "smiles": "CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.O.O=S(=O)(O)c1ccc2ccccc2c1"}, {"compound_id": 3234581, "pref_name": "3-HYDROXYMETHYL-4,5-DIMETHYLPHENYL METHYLCARBAMATE", "inchikey": "OJZPBXBTYARNJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c1-7-4-10(15-11(14)12-3)5-9(6-13)8(7)2/h4-5,13H,6H2,1-3H3,(H,12,14)", "smiles": "CNC(=O)Oc1cc(C)c(C)c(CO)c1"}, {"compound_id": 3222259, "pref_name": "HEX-1-ENYL ACETATE", "inchikey": "YDZCHDQXPLJVBG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h6-7H,3-5H2,1-2H3", "smiles": "O=C(OC=CCCCC)C"}, {"compound_id": 3459215, "pref_name": "3-(2-AMINOTHIAZOL-4-YLAMINO)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "LIQLQYVBYFGXNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5OS/c1-7-14-9-5-3-2-4-8(9)11(18)17(7)16-10-6-19-12(13)15-10/h2-6,16H,1H3,(H2,13,15)", "smiles": "CC1=Nc2ccccc2C(=O)N1Nc3csc(N)n3"}, {"compound_id": 3248742, "pref_name": "4-METHOXY-3,5-DIMETHYLPYRIDINE-2-METHANOL", "inchikey": "PSEPRWKZZJWRCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-6-4-10-8(5-11)7(2)9(6)12-3/h4,11H,5H2,1-3H3", "smiles": "COc1c(C)cnc(CO)c1C"}, {"compound_id": 3261810, "pref_name": "3-CYCLOHEXYLPROPYL ISOVALERATE", "inchikey": "UBRSOJDKMYAROK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h12-13H,3-11H2,1-2H3", "smiles": "CC(C)CC(=O)OCCCC1CCCCC1"}, {"compound_id": 3205109, "pref_name": "7-FLUOROOXINDOLE", "inchikey": "VMUIOEOYZHJLEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6FNO/c9-6-3-1-2-5-4-7(11)10-8(5)6/h1-3H,4H2,(H,10,11)", "smiles": "Fc1cccc2CC(=O)Nc12"}, {"compound_id": 3435730, "pref_name": "N-[4-(4-BROMOPHENYL)-THIAZOL-2-YL]-N'-(2-METHYLPHENYL)-[1,3,4]THIADIAZOLE-2,5-DIAMINE", "inchikey": "CTKQOEGWGBFQKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrN5S2/c1-11-4-2-3-5-14(11)20-17-23-24-18(26-17)22-16-21-15(10-25-16)12-6-8-13(19)9-7-12/h2-10H,1H3,(H,20,23)(H,21,22,24)", "smiles": "Cc1ccccc1Nc2nnc(Nc3nc(cs3)c4ccc(Br)cc4)s2"}, {"compound_id": 3435542, "pref_name": "STREVERTENE B", "inchikey": "CBRAUJSCEKZDDA-HHSBRKDXSA-N", "inchi": "InChI=1S/C32H50O10/c1-4-26-28(37)20-25(35)18-23(33)15-13-16-24(34)19-29(38)30(31(39)40)27(36)17-12-10-8-6-5-7-9-11-14-21(2)22(3)42-32(26)41/h5-12,14,17,21-30,33-38H,4,13,15-16,18-20H2,1-3H3,(H,39,40)/b6-5+,9-7+,10-8+,14-11+,17-12+/t21-,22+,23-,24+,25-,26+,27+,28-,29+,30-/m0/s1", "smiles": "CC[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)CCC[C@@H](O)C[C@@H](O)[C@H]([C@H](O)\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](C)[C@@H](C)OC1=O)C(=O)O"}, {"compound_id": 3447630, "pref_name": "(3AS,6AR)-2-CYCLOHEXYLHEXAHYDROFURO[2,3-B]FURAN", "inchikey": "DUWPHVMXXCIVFX-ASKATJPDSA-N", "inchi": "InChI=1S/C12H20O2/c1-2-4-9(5-3-1)11-8-10-6-7-13-12(10)14-11/h9-12H,1-8H2/t10-,11?,12+/m0/s1", "smiles": "C1CCC(CC1)C2C[C@@H]3CCO[C@@H]3O2"}, {"compound_id": 3223109, "pref_name": "PHENOL, 2,6-BIS(1,1-DIMETHYLETHYL)-4-(1,1,3,3-TETRAMETHYLBUTYL)-", "inchikey": "VDOJQPKPGQMNDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O/c1-19(2,3)14-22(10,11)15-12-16(20(4,5)6)18(23)17(13-15)21(7,8)9/h12-13,23H,14H2,1-11H3", "smiles": "CC(C)(C)CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 2318963, "pref_name": "TEDISAMIL", "inchikey": "CTIRHWCPXYGDGF-HDICACEKSA-N", "inchi": "InChI=1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2/t17-,18+", "smiles": "C1CCC2(C1)[C@H]1CN(CC3CC3)C[C@@H]2CN(CC2CC2)C1"}, {"compound_id": 3435872, "pref_name": "6-CHLORO-4-((TETRAHYDROFURAN-2-YL)METHYL)-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE", "inchikey": "YLRCCWOYPFVQSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClNO2S/c14-9-3-4-12-11(6-9)15(13(16)8-18-12)7-10-2-1-5-17-10/h3-4,6,10H,1-2,5,7-8H2", "smiles": "Clc1ccc2SCC(=O)N(CC3CCCO3)c2c1"}, {"compound_id": 3435900, "pref_name": "RAC-3-(2-ETHYLPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-2-YLOXY)METHYL)-6-PHENYLPYRAN-2-ONE", "inchikey": "YHOLPUMDKAKKBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26O4S/c1-2-21-10-8-9-15-27(21)35-28-26(31)19-30(34-29(28)32,24-13-4-3-5-14-24)20-33-25-17-16-22-11-6-7-12-23(22)18-25/h3-18,31H,2,19-20H2,1H3", "smiles": "CCc1ccccc1SC2=C(O)CC(COc3ccc4ccccc4c3)(OC2=O)c5ccccc5"}, {"compound_id": 3446703, "pref_name": "5-(2-CHLOROBENZYLIDENE)-2-IMINO-3-(4-(4-NITROPHENYL)THIAZOL-2-YL)THIAZOLIDIN-4-ONE", "inchikey": "VVJCXCVNIJMEPE-YAPNPGLHSA-N", "inchi": "InChI=1S/C19H11ClN4O3S2/c20-14-4-2-1-3-12(14)9-16-17(25)23(18(21)29-16)19-22-15(10-28-19)11-5-7-13(8-6-11)24(26)27/h1-10,21H/b16-9-,21-18?", "smiles": "[O-][N+](=O)c1ccc(cc1)c2csc(n2)N3C(=N)S\\C(=C/c4ccccc4Cl)\\C3=O"}, {"compound_id": 3236014, "pref_name": "2-(2,2,3-TRIMETHYL-4-OXOCYCLOPENTYL)ETHYL ACETATE", "inchikey": "ODBRWRPMELYFSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O3/c1-8-11(14)7-10(12(8,3)4)5-6-15-9(2)13/h8,10H,5-7H2,1-4H3", "smiles": "O=C(OCCC1CC(=O)C(C)C1(C)C)C"}, {"compound_id": 3211581, "pref_name": "CLOXAZOLAM", "inchikey": "ZIXNZOBDFKSQTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)", "smiles": "OC1=Nc2ccc(Cl)cc2C2(OCCN2C1)c1ccccc1Cl"}, {"compound_id": 3210094, "pref_name": "2-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-D-GLUCOSE", "inchikey": "BQEBASLZIGFWEU-YMKBBEOCSA-N", "inchi": "InChI=1/C12H22O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h3-13,15-20H,2H2,1H3", "smiles": "O=CC(OC1OC(C)C(O)C(O)C1O)C(O)C(O)C(O)CO"}, {"compound_id": 3220690, "pref_name": "MAXIPOST", "inchikey": "ULYONBAOIMCNEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)", "smiles": "COc1ccc(cc1C1(c2ccc(cc2N=C1O)C(F)(F)F)F)Cl"}, {"compound_id": 3222696, "pref_name": "[[6-[(HYDROXYMETHYL)AMINO]-1,3,5-TRIAZINE-2,4-DIYL]DINITRILO]TETRAKISMETHANOL", "inchikey": "SYDYRFPJJJPJFE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16N6O5/c15-1-9-6-10-7(13(2-16)3-17)12-8(11-6)14(4-18)5-19/h15-19H,1-5H2,(H,9,10,11,12)", "smiles": "OCNC=1N=C(N=C(N1)N(CO)CO)N(CO)CO"}, {"compound_id": 3229100, "pref_name": "[CARBONATO(2-)]HEXADECAHYDROXYBIS(ALUMINIUM)HEXAMAGNESIUM", "inchikey": "GDVKFRBCXAPAQJ-UHFFFAOYSA-A", "inchi": "InChI=1S/CH2O3.2Al.6Mg.16H2O/c2-1(3)4;;;;;;;;;;;;;;;;;;;;;;;;/h(H2,2,3,4);;;;;;;;;16*1H2/q;2*+3;6*+2;;;;;;;;;;;;;;;;/p-18", "smiles": "[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Al+3].[Al+3].[O-]C([O-])=O"}, {"compound_id": 2127887, "pref_name": "POZIOTINIB", "inchikey": "LPFWVDIFUFFKJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1"}, {"compound_id": 3202434, "pref_name": "2-(ACETYLAMINO)-3-PYRIDYL ACETATE", "inchikey": "IDZIZSUOFZCQBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3/c1-6(12)11-9-8(14-7(2)13)4-3-5-10-9/h3-5H,1-2H3,(H,10,11,12)", "smiles": "CC(=O)NC1=C(C=CC=N1)OC(=O)C"}, {"compound_id": 3453483, "pref_name": "METHYL 2-(2-((3-(4-TERT-BUTYLPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "LJVUVTJQBYHAOO-OQKWZONESA-N", "inchi": "InChI=1S/C26H30N2O4/c1-26(2,3)20-13-11-18(12-14-20)23-15-24(28(4)27-23)32-16-19-9-7-8-10-21(19)22(17-30-5)25(29)31-6/h7-15,17H,16H2,1-6H3/b22-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(cc3)C(C)(C)C"}, {"compound_id": 3213737, "pref_name": "AMINES, TALLOW, 5+3 EO (R=CH3)", "inchikey": "BSKMJSKOYGPHOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37NO8/c1-18(2-6-21-10-12-23-8-4-19)3-7-22-11-14-25-16-17-26-15-13-24-9-5-20/h19-20H,2-17H2,1H3", "smiles": "OCCOCCOCCN(C)CCOCCOCCOCCOCCO"}, {"compound_id": 3448734, "pref_name": "2-(1,2-DITHIOLAN-4-YL)-1,1-DIMETHYLHYDRAZINE OXALATE", "inchikey": "UIYGHZSDCYOYAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2S2.C2H2O4/c1-7(2)6-5-3-8-9-4-5;3-1(4)2(5)6/h5-6H,3-4H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)NC1CSSC1.OC(=O)C(=O)O"}, {"compound_id": 3213087, "pref_name": "ISOOCTYL UNDECYL PHTHALATE", "inchikey": "ASYJIYUQBUFLPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H44O4/c1-4-5-6-7-8-9-10-11-16-21-30-26(28)24-19-14-15-20-25(24)27(29)31-22-17-12-13-18-23(2)3/h14-15,19-20,23H,4-13,16-18,21-22H2,1-3H3", "smiles": "CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C"}, {"compound_id": 3454552, "pref_name": "O-(2-(6-(2-CHLORO-6-FLUORO-4-(TRIFLUOROMETHYL)PHENOXY)-1H-BENZO[D][1,2,3]TRIAZOL-1-YL)PROPANOYL)HYDROXYLAMINE", "inchikey": "JHOCVWLTLCLLAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClF4N4O3/c1-7(15(26)28-22)25-13-6-9(2-3-12(13)23-24-25)27-14-10(17)4-8(5-11(14)18)16(19,20)21/h2-7H,22H2,1H3", "smiles": "CC(C(=O)ON)n1nnc2ccc(Oc3c(F)cc(cc3Cl)C(F)(F)F)cc12"}, {"compound_id": 3235059, "pref_name": "ACETAMIDE, N,N-BIS(PHENYLMETHYL)-", "inchikey": "JJGMIJNIKHHXHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO/c1-14(18)17(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3", "smiles": "CC(=O)N(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3206285, "pref_name": "1-(BROMOMETHYL)CYCLOHEXENE", "inchikey": "PDKVWCYJNKLAGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11Br/c8-6-7-4-2-1-3-5-7/h4H,1-3,5-6H2", "smiles": "BrCC1=CCCCC1"}, {"compound_id": 3259415, "pref_name": "2-(2-FLUOROPHENYL)-5-PHENYLOXAZOLE", "inchikey": "AUVBTYHBLOKUTN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10FNO/c16-13-9-5-4-8-12(13)15-17-10-14(18-15)11-6-2-1-3-7-11/h1-10H", "smiles": "FC=1C=CC=CC1C2=NC=C(O2)C=3C=CC=CC3"}, {"compound_id": 3250031, "pref_name": "2-METHYL-2-(METHYLTHIO)PROPIONALDEHYDE OXIME", "inchikey": "ZFGMCJAXIZTVJA-GQCTYLIASA-N", "inchi": "InChI=1/C5H11NOS/c1-5(2,8-3)4-6-7/h4,7H,1-3H3", "smiles": "ON=CC(SC)(C)C"}, {"compound_id": 2324058, "pref_name": "DEXAMETHASONE SODIUM PHOSPHATE", "inchikey": "PLCQGRYPOISRTQ-FCJDYXGNSA-L", "inchi": "InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]"}, {"compound_id": 3251890, "pref_name": "4-AMINOBUTYRALDEHYDE", "inchikey": "DZQLQEYLEYWJIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2", "smiles": "NCCCC=O"}, {"compound_id": 3216088, "pref_name": "2-NAPHTHYL \u00df-D-GLUCOPYRANOSIDE", "inchikey": "MWHKPYATGMFFPI-IBEHDNSVSA-N", "inchi": "InChI=1/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2", "smiles": "OCC1OC(OC=2C=CC=3C=CC=CC3C2)C(O)C(O)C1O"}, {"compound_id": 3459968, "pref_name": "N-(4-(N-((3-(2-METHOXYPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "FEEMULYQCYTCQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4O5S/c1-16(29)26-17-11-13-18(14-12-17)34(31,32)25-15-23-27-20-8-4-3-7-19(20)24(30)28(23)21-9-5-6-10-22(21)33-2/h3-14,25H,15H2,1-2H3,(H,26,29)", "smiles": "COc1ccccc1N2C(=Nc3ccccc3C2=O)CNS(=O)(=O)c4ccc(NC(=O)C)cc4"}, {"compound_id": 3235240, "pref_name": "AMINES, C20-22-ALKYLDIMETHYL", "inchikey": "JJGYGGVGFAPHEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H87N/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-42-43(3)41-39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-5-2/h4-42H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3451294, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(4-BROMOPHENYL)ACETAMIDE", "inchikey": "MWWQIDUHDSTNQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40BrN7O/c1-20-13-21(2)17-38(16-20)30-35-29(36-31(37-30)39-18-22(3)14-23(4)19-39)24-5-9-26(10-6-24)33-15-28(40)34-27-11-7-25(32)8-12-27/h5-12,20-23,33H,13-19H2,1-4H3,(H,34,40)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4ccc(Br)cc4)cc3)N5CC(C)CC(C)C5"}, {"compound_id": 3210577, "pref_name": "INDENESTROL A", "inchikey": "BBOUFHMHCBZYJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,19-20H,3H2,1-2H3", "smiles": "CCC1=C(C(C)c2cc(O)ccc12)c3ccc(O)cc3"}, {"compound_id": 3435039, "pref_name": "1-METHYL-2-NITRO-3-((TETRAHYDRO-2H-PYRAN-3-YL)METHYL)GUANIDINE", "inchikey": "DXLXZPMVVUKXDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N4O3/c1-9-8(11-12(13)14)10-5-7-3-2-4-15-6-7/h7H,2-6H2,1H3,(H2,9,10,11)", "smiles": "CN\\C(=N/[N+](=O)[O-])\\NCC1CCCOC1"}, {"compound_id": 3260464, "pref_name": "HALAZONE", "inchikey": "XPDVQPODLRGWPL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5Cl2NO4S/c8-10(9)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)", "smiles": "O=C(O)C1=CC=C(C=C1)S(=O)(=O)N(Cl)Cl"}, {"compound_id": 3445287, "pref_name": "4-(2-HYDROXYPHENYL)-6-(2'-FURYL)-2-AMINOPYRIMIDINE", "inchikey": "IBEMCRXKXRILBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O2/c15-14-16-10(9-4-1-2-5-12(9)18)8-11(17-14)13-6-3-7-19-13/h1-8,18H,(H2,15,16,17)", "smiles": "Nc1nc(cc(n1)c2ccccc2O)c3occc3"}, {"compound_id": 2320873, "pref_name": "RO-5028442", "inchikey": "QZXVLRCMAHJVIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3", "smiles": "CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21"}, {"compound_id": 3254049, "pref_name": "BENZOIC ACID, 2-(AMINOSULFONYL)-, METHYL ESTER", "inchikey": "VSOOBQALJVLTBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)", "smiles": "COC(=O)c1ccccc1S(N)(=O)=O"}, {"compound_id": 3193306, "pref_name": "NICERITROL", "inchikey": "KUEUWHJGRZKESU-UHFFFAOYSA-N", "inchi": "InChI=1/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2", "smiles": "O=C(OCC(COC(=O)C=1C=NC=CC1)(COC(=O)C=2C=NC=CC2)COC(=O)C=3C=NC=CC3)C=4C=NC=CC4"}, {"compound_id": 3245426, "pref_name": "3-FLUOROPHENYLACETIC ACID", "inchikey": "YEAUYVGUXSZCFI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "O=C(O)CC=1C=CC=C(F)C1"}, {"compound_id": 3429629, "pref_name": "SULFOSALICYLIC", "inchikey": "YCPXWRQRBFJBPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)", "smiles": "OC(=O)c1cc(ccc1O)S(=O)(=O)O"}, {"compound_id": 3210564, "pref_name": "1,3-DIOXOLANE, 2-(3-BROMOPHENYL)-", "inchikey": "VYPYKCPWNPPBBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6,9H,4-5H2", "smiles": "Brc1cc(ccc1)C1OCCO1"}, {"compound_id": 3197554, "pref_name": "2,4,5-TRICHLOROACETOPHENONE", "inchikey": "OPPQOJRXXODMKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl3O/c1-4(12)5-2-7(10)8(11)3-6(5)9/h2-3H,1H3", "smiles": "CC(=O)c1c(Cl)cc(Cl)c(Cl)c1"}, {"compound_id": 3256310, "pref_name": "(3-CHLORO-1-METHOXYPROPYL)BENZENE", "inchikey": "XXYMJFXCBAUDMV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13ClO/c1-12-10(7-8-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3", "smiles": "ClCCC(OC)C=1C=CC=CC1"}, {"compound_id": 3204959, "pref_name": "RORIDIN E", "inchikey": "KEEQQEKLEZRLDS-KPRMNFFUSA-N", "inchi": "InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14+/t20-,21-,22-,23-,24-,27-,28-,29?/m1/s1", "smiles": "CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@H](/C=C/C=CC(=O)O[C@H]4[C@]3(C5(CO5)[C@@H](C4)O2)C)[C@@H](C)O)C"}, {"compound_id": 3237240, "pref_name": "1-CHLORO-4-(ETHYLSULPHONYL)BENZENE", "inchikey": "FVSFDDWOQCUYKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3", "smiles": "CCS(=O)(=O)c1ccc(Cl)cc1"}, {"compound_id": 3209724, "pref_name": "5-[(4-CHLOROBENZOYL)AMINO]-4-HYDROXY-3-[[4-[(2-HYDROXY-7-SULPHO-1-NAPHTHYL)AZO]-2,5-DIMETHOXYPHENYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "GARBTDPEKZIGBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C35H26ClN5O14S3/c1-54-28-16-25(29(55-2)15-24(28)38-40-32-23-13-21(56(45,46)47)9-5-17(23)6-10-27(32)42)39-41-33-30(58(51,52)53)12-19-11-22(57(48,49)50)14-26(31(19)34(33)43)37-35(44)18-3-7-20(36)8-4-18/h3-16,42-43H,1-2H3,(H,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)", "smiles": "O=C(NC1=CC(=CC=2C=C(C(N=NC3=CC(OC)=C(N=NC4=C(O)C=CC5=CC=C(C=C54)S(=O)(=O)O)C=C3OC)=C(O)C21)S(=O)(=O)O)S(=O)(=O)O)C6=CC=C(Cl)C=C6"}, {"compound_id": 3454480, "pref_name": "(E)-METHYL 2-[2-(3,4-DIMETHYLCOUMARIN-7-YLOXYMETHYL)PHENYL]-3-METHOXYACRYLATE", "inchikey": "AOZYNCYSQLZALW-DEDYPNTBSA-N", "inchi": "InChI=1S/C23H22O6/c1-14-15(2)22(24)29-21-11-17(9-10-18(14)21)28-12-16-7-5-6-8-19(16)20(13-26-3)23(25)27-4/h5-11,13H,12H2,1-4H3/b20-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C(=C(C)C(=O)Oc3c2)C"}, {"compound_id": 3249048, "pref_name": "3-(OCTYLTHIO)PROPIONIC ACID", "inchikey": "OIXUWMYLRUBAHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2S/c1-2-3-4-5-6-7-9-14-10-8-11(12)13/h2-10H2,1H3,(H,12,13)", "smiles": "CCCCCCCCSCCC(=O)O"}, {"compound_id": 3199812, "pref_name": "2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLANE-4-METHANOL", "inchikey": "VJZJGRMLFMJRGG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14Cl2N2O3/c15-10-1-2-12(13(16)5-10)14(8-18-4-3-17-9-18)20-7-11(6-19)21-14/h1-5,9,11,19H,6-8H2", "smiles": "OCC1COC(Cn2ccnc2)(O1)c3ccc(Cl)cc3Cl"}, {"compound_id": 3440662, "pref_name": "FENOXAPROP-P-ETHYL", "inchikey": "PQKBPHSEKWERTG-LLVKDONJSA-N", "inchi": "InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1", "smiles": "CCOC(=O)[C@@H](C)Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1"}, {"compound_id": 3245116, "pref_name": "ARACHIDONIC ACID", "inchikey": "YZXBAPSDXZZRGB-CGRWFSSPSA-N", "inchi": "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+", "smiles": "CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(O)=O"}, {"compound_id": 3226990, "pref_name": "5-METHOXY-2-NITROSULPHANILIC ACID", "inchikey": "TVPOUNICERMHNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O6S/c1-15-6-3-7(16(12,13)14)5(9(10)11)2-4(6)8/h2-3H,8H2,1H3,(H,12,13,14)", "smiles": "COc1c(N)cc(c(c1)S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3444491, "pref_name": "4-(3-OXO-3-(5-(N-PHENYLSULFAMOYL)NAPHTHALEN-1-YLAMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "UGICWTHOSARLOE-BMRADRMJSA-N", "inchi": "InChI=1S/C29H24N2O7S/c1-19(32)37-26-16-14-21(18-27(26)38-20(2)33)15-17-29(34)30-25-12-6-11-24-23(25)10-7-13-28(24)39(35,36)31-22-8-4-3-5-9-22/h3-18,31H,1-2H3,(H,30,34)/b17-15+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4ccccc4)cc1OC(=O)C"}, {"compound_id": 3217860, "pref_name": "1,1'-[BUT-2-YNE-1,4-DIYLBIS(OXY)]BIS[3-CHLOROPROPAN-2-OL]", "inchikey": "FPNVDCLFXCGXLH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16Cl2O4/c11-5-9(13)7-15-3-1-2-4-16-8-10(14)6-12/h9-10,13-14H,3-8H2", "smiles": "ClCC(O)COCC#CCOCC(O)CCl"}, {"compound_id": 3428654, "pref_name": "ANISOMYCIN", "inchikey": "YKJYKKNCCRKFSL-RDBSUJKOSA-N", "inchi": "InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1", "smiles": "COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)cc1"}, {"compound_id": 3450858, "pref_name": "3-BUTYL-4-CHLORO-1-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "SLQMTPYYASNKRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClF3N5OS/c1-3-4-5-6-7(13)8(21(2)20-6)9(22)17-11-19-18-10(23-11)12(14,15)16/h3-5H2,1-2H3,(H,17,19,22)", "smiles": "CCCCc1nn(C)c(C(=O)Nc2nnc(s2)C(F)(F)F)c1Cl"}, {"compound_id": 3254689, "pref_name": "DICHLORO(ETHYL)ARSINE", "inchikey": "LQSFEOMOHFPNEB-UHFFFAOYSA-N", "inchi": "InChI=1/C2H5AsCl2/c1-2-3(4)5/h2H2,1H3", "smiles": "CC[As](Cl)Cl"}, {"compound_id": 3242740, "pref_name": "BRIFENTANIL", "inchikey": "KKMGCTVJCQYQPV-WBVHZDCISA-N", "inchi": "InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17+/m1/s1", "smiles": "CCn1nnn(CCN2CC[C@H](N(C(=O)COC)c3ccccc3F)[C@H](C)C2)c1=O"}, {"compound_id": 3208156, "pref_name": "[D-LEU1,MDHA-CYS7]MC-LR", "inchikey": "CMGBBWNITZBJCW-QRELNUNZSA-N", "inchi": "InChI=1S/C55H87N11O14S/c1-29(2)23-40-49(71)63-41(24-30(3)4)50(72)65-45(54(78)79)34(8)47(69)61-38(17-14-22-59-55(57)58)48(70)60-37(19-18-31(5)25-32(6)43(80-10)26-35-15-12-11-13-16-35)33(7)46(68)62-39(53(76)77)20-21-44(67)66(9)42(51(73)64-40)28-81-27-36(56)52(74)75/h11-13,15-16,18-19,25,29-30,32-34,36-43,45H,14,17,20-24,26-28,56H2,1-10H3,(H,60,70)(H,61,69)(H,62,68)(H,63,71)(H,64,73)(H,65,72)(H,74,75)(H,76,77)(H,78,79)(H4,57,58,59)/b19-18+,31-25+/t32-,33-,34-,36-,37-,38-,39+,40+,41-,42?,43-,45+/m0/s1", "smiles": "O=C(N(C1([H])CSC[C@@H](C(O)=O)N)C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](NC([C@@H](CC(C)C)NC1=O)=O)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3247641, "pref_name": "1H,1H,6H,6H-PERFLUORO-1,6-HEXANEDIOL", "inchikey": "NHEKBXPLFJSSBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6F8O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16/h15-16H,1-2H2", "smiles": "OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO"}, {"compound_id": 3434853, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-4-P-TOLYL-1-(1H-1,2,4-TRIAZOL-1-YL)BUT-3-EN-2-OL", "inchikey": "BNXZHADQQYEWCT-OUKQBFOZSA-N", "inchi": "InChI=1S/C25H21Cl2N3O2/c1-18-2-4-19(5-3-18)12-13-25(31,15-30-17-28-16-29-30)23-11-10-22(14-24(23)27)32-21-8-6-20(26)7-9-21/h2-14,16-17,31H,15H2,1H3/b13-12+", "smiles": "Cc1ccc(\\C=C\\C(O)(Cn2cncn2)c3ccc(Oc4ccc(Cl)cc4)cc3Cl)cc1"}, {"compound_id": 3452923, "pref_name": "5-(4-CHLOROPHENYL)-N-PHENYL-2-(4-METHOXYBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "RYODZFCOBCEYEM-KQWNVCNZSA-N", "inchi": "InChI=1S/C28H22ClN3O3S/c1-17-24(26(33)31-21-6-4-3-5-7-21)25(19-10-12-20(29)13-11-19)32-27(34)23(36-28(32)30-17)16-18-8-14-22(35-2)15-9-18/h3-16,25H,1-2H3,(H,31,33)/b23-16-", "smiles": "COc1ccc(\\C=C\\2/SC3=NC(=C(C(N3C2=O)c4ccc(Cl)cc4)C(=O)Nc5ccccc5)C)cc1"}, {"compound_id": 3217289, "pref_name": "ETHYL 4,4-DIETHOXY-2-(ETHOXYMETHYLENE)-3-OXOBUTYRATE", "inchikey": "CJDBTRBKLAYPCF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O6/c1-5-16-9-10(12(15)17-6-2)11(14)13(18-7-3)19-8-4/h9,13H,5-8H2,1-4H3", "smiles": "O=C(OCC)C(=COCC)C(=O)C(OCC)OCC"}, {"compound_id": 3216880, "pref_name": "2,5-DIHYDRO-2-ISOBUTYL-4,5-DIMETHYLTHIAZOLE", "inchikey": "FDOISHJOXPONIV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3", "smiles": "N1=C(C)C(SC1CC(C)C)C"}, {"compound_id": 3219579, "pref_name": "ERYTHROSE 4-PHOSPHATE", "inchikey": "NGHMDNPXVRFFGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)", "smiles": "OC(CO[P](O)(O)=O)C(O)C=O"}, {"compound_id": 3237800, "pref_name": "3-HYDROXYNEVIRAPINE O-GLUCURONIDE", "inchikey": "NDHKVQJGORCCLP-IQSUWLOCSA-N", "inchi": "InChI=1S/C21H22N4O8/c1-8-11(32-21-15(28)13(26)14(27)16(33-21)20(30)31)7-23-18-12(8)24-19(29)10-3-2-6-22-17(10)25(18)9-4-5-9/h2-3,6-7,9,13-16,21,26-28H,4-5H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21?/m0/s1", "smiles": "Cc1c(cnc2c1N=C(c1cccnc1N2C1CC1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3240369, "pref_name": "4-TOLYL ISOBUTYRATE", "inchikey": "UPPSFGGDKACIKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3", "smiles": "CC(C)C(=O)Oc1ccc(C)cc1"}, {"compound_id": 3211196, "pref_name": "2-(\u00df-D-GLUCOPYRANOSYLOXY)BENZALDEHYDE", "inchikey": "BGOFCVIGEYGEOF-UJPOAAIJSA-N", "inchi": "InChI=1/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2", "smiles": "O=CC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O"}, {"compound_id": 3439304, "pref_name": "1-(PYRIDIN-3-YL)-3-(2,3,4-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "BJLXVSGXKPEVHK-SOFGYWHQSA-N", "inchi": "InChI=1S/C17H17NO4/c1-20-15-9-7-12(16(21-2)17(15)22-3)6-8-14(19)13-5-4-10-18-11-13/h4-11H,1-3H3/b8-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccnc2)c(OC)c1OC"}, {"compound_id": 3230695, "pref_name": "3,7-DIMETHYL-2-(PHENYLMETHYLENE)OCT-6-ENAL", "inchikey": "RPFIDUPEXBETGK-UHFFFAOYSA-N", "inchi": "InChI=1/C17H22O/c1-14(2)8-7-9-15(3)17(13-18)12-16-10-5-4-6-11-16/h4-6,8,10-13,15H,7,9H2,1-3H3", "smiles": "O=CC(=CC=1C=CC=CC1)C(C)CCC=C(C)C"}, {"compound_id": 3230374, "pref_name": "(R)-10-HYDROXYWARFARIN", "inchikey": "KLDFTXZRAPVGLB-LDCVWXEPSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)17(21)15(12-7-3-2-4-8-12)16-18(22)13-9-5-6-10-14(13)24-19(16)23/h2-10,15,17,21,23H,1H3/t15-,17?/m1/s1", "smiles": "CC(=O)C([C@H](c1ccccc1)c1c(=O)c2ccccc2oc1O)O"}, {"compound_id": 3227514, "pref_name": "3-[HYDROXY(PHENYL)PHOSPHORYL]PROPANOIC ACID", "inchikey": "MORLYCDUFHDZKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11O4P/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13)", "smiles": "OC(=O)CCP(O)(=O)c1ccccc1"}, {"compound_id": 3437379, "pref_name": "2-(6-METHYL-4-OXO-3-(2,3,4-TRIMETHOXYBENZYLIDENE)-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "KQFIMUZVBPRWIU-XNTDXEJSSA-N", "inchi": "InChI=1S/C22H23NO6/c1-13-5-7-17-16(9-13)20(26)15(11-23(17)12-19(24)25)10-14-6-8-18(27-2)22(29-4)21(14)28-3/h5-10H,11-12H2,1-4H3,(H,24,25)/b15-10+", "smiles": "COc1ccc(\\C=C\\2/CN(CC(=O)O)c3ccc(C)cc3C2=O)c(OC)c1OC"}, {"compound_id": 3433065, "pref_name": "2,6-DIFLUORO-N-(4-(3-(4-FLUOROPHENYL)-4,5-DIHYDROISOXAZOL-5-YL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "SMSDLWWRSKHWKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16F3N3O3/c24-15-8-4-13(5-9-15)19-12-20(32-29-19)14-6-10-16(11-7-14)27-23(31)28-22(30)21-17(25)2-1-3-18(21)26/h1-11,20H,12H2,(H2,27,28,30,31)", "smiles": "Fc1ccc(cc1)C2=NOC(C2)c3ccc(NC(=O)NC(=O)c4c(F)cccc4F)cc3"}, {"compound_id": 3249373, "pref_name": "TRIISOOCTYL PHOSPHITE", "inchikey": "DECPGQLXYYCNEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H51O3P/c1-22(2)16-10-7-13-19-25-28(26-20-14-8-11-17-23(3)4)27-21-15-9-12-18-24(5)6/h22-24H,7-21H2,1-6H3", "smiles": "O(P(OCCCCCC(C)C)OCCCCCC(C)C)CCCCCC(C)C"}, {"compound_id": 3452789, "pref_name": "(Z)-HEX-1-ENE-1,1,2-TRIYLTRIBENZENE", "inchikey": "KZLZPWSBYMOFQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24/c1-2-3-19-23(20-13-7-4-8-14-20)24(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3", "smiles": "CCCCC(=C(c1ccccc1)c2ccccc2)c3ccccc3"}, {"compound_id": 2124725, "pref_name": "NALOXEGOL OXALATE", "inchikey": "MNYIRXLCPODKLG-VUTNLTPYSA-N", "inchi": "InChI=1S/C34H53NO11.C2H2O4/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2;3-1(4)2(5)6/h3-5,28-29,32,36-37H,1,6-25H2,2H3;(H,3,4)(H,5,6)/t28-,29+,32-,33-,34+;/m0./s1", "smiles": "C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.O=C(O)C(=O)O"}, {"compound_id": 3438617, "pref_name": "1-BIPHENYLYL-3-(4''-DIMETHYLAMINO)-2-PROPEN-1-ONE", "inchikey": "GQQIKBNDGVBEOA-LICLKQGHSA-N", "inchi": "InChI=1S/C23H21NO/c1-24(2)22-15-8-18(9-16-22)10-17-23(25)21-13-11-20(12-14-21)19-6-4-3-5-7-19/h3-17H,1-2H3/b17-10+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2ccc(cc2)c3ccccc3)cc1"}, {"compound_id": 3440423, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((4-((E)-3-(4-METHOXYPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "IAEBMATUESFWCY-OTRQQGLZSA-N", "inchi": "InChI=1S/C28H26O6/c1-31-19-26(28(30)33-3)25-7-5-4-6-22(25)18-34-24-15-11-21(12-16-24)27(29)17-10-20-8-13-23(32-2)14-9-20/h4-17,19H,18H2,1-3H3/b17-10+,26-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3ccc(OC)cc3"}, {"compound_id": 3222350, "pref_name": "2-ETHOXYETHYL STEARATE", "inchikey": "MFEWWQYHAZUIDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)25-21-20-24-4-2/h3-21H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCC"}, {"compound_id": 3434213, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(METHYLTHIO)-5-(2,2,2-TRICHLORO-1-PROPOXYETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "UZGQCYHPLROTIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl5F3N4OS/c1-3-4-30-15(16(20,21)22)27-14-13(31-2)11(7-26)28-29(14)12-9(18)5-8(6-10(12)19)17(23,24)25/h5-6,15,27H,3-4H2,1-2H3", "smiles": "CCCOC(Nc1c(SC)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)C(Cl)(Cl)Cl"}, {"compound_id": 3223388, "pref_name": "4-AMINO-2-(4-METHYLPIPERAZIN-1-YL)PYRIMIDINE-5-CARBONITRILE", "inchikey": "JVINSPXXPZUMTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N6/c1-15-2-4-16(5-3-15)10-13-7-8(6-11)9(12)14-10/h7H,2-5H2,1H3,(H2,12,13,14)", "smiles": "CN1CCN(CC1)C2=NC=C(C(=N2)N)C#N"}, {"compound_id": 3244560, "pref_name": "3-PROPOXYPROP-1-YNE", "inchikey": "XEKBFEGUEXOLCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-3-5-7-6-4-2/h1H,4-6H2,2H3", "smiles": "CCCOCC#C"}, {"compound_id": 3427540, "pref_name": "4-(2-AMINOPHENYLTHIO)BUTYLPHOSPHONIC ACID ", "inchikey": "POZPBCXLYRZUTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16NO3PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H2,12,13,14)", "smiles": "Nc1ccccc1SCCCCP(=O)(O)O"}, {"compound_id": 3219519, "pref_name": "2,4-IMIDAZOLIDINEDIONE, 3-(HYDROXYMETHYL)-5,5-DIMETHYL-", "inchikey": "IVQCQIORBPXQGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O3/c1-6(2)4(10)8(3-9)5(11)7-6/h9H,3H2,1-2H3,(H,7,11)", "smiles": "CC1(C)NC(=O)N(CO)C1=O"}, {"compound_id": 3230355, "pref_name": "P-ETHOXYBENZAMIDE", "inchikey": "AZEIRPAUJXANCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)", "smiles": "CCOc1ccc(cc1)C(=O)N"}, {"compound_id": 3236801, "pref_name": "N-UNDECANOYL-L-HOMOSERINE LACTONE", "inchikey": "YAWJNUREPGJHSG-ZDUSSCGKSA-N", "smiles": "CCCCCCCCCCC(=O)NC1CCOC1=O"}, {"compound_id": 3248859, "pref_name": "MONOETHYL PHTHALATE", "inchikey": "YWWHKOHZGJFMIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)", "smiles": "CCOC(=O)C1=CC=CC=C1C(O)=O"}, {"compound_id": 3197508, "pref_name": "2-[1-(2-BUTENYL)-3-PENTENYL]PYRIDINE", "inchikey": "XFZKOJSWZJWDEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N/c1-3-5-9-13(10-6-4-2)14-11-7-8-12-15-14/h3-8,11-13H,9-10H2,1-2H3/b5-3+,6-4+", "smiles": "C/C=C/CC(C/C=C/C)c1ncccc1"}, {"compound_id": 3257401, "pref_name": "C16, 4 EO CARBOXYMETHYLATED ACID", "inchikey": "ZJSKRRDLQCBURL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-17-18-28-19-20-29-21-22-30-23-24(25)26/h2-23H2,1H3,(H,25,26)", "smiles": "O=C(O)COCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 2322080, "pref_name": "GANAPLACIDE", "inchikey": "BUPRVECGWBHCQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3", "smiles": "CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN"}, {"compound_id": 3453059, "pref_name": "2-((1-(4-(4-BENZYLIDENE-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "IHCWWPFHSYBVPI-VTINTOLSSA-N", "inchi": "InChI=1S/C22H19N5O2S/c1-14(25-26-22-24-20(28)13-30-22)17-8-10-18(11-9-17)27-15(2)23-19(21(27)29)12-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,24,26,28)/b19-12-,25-14+", "smiles": "C\\C(=N/N=C\\1/NC(=O)CS1)\\c2ccc(cc2)N3C(=N\\C(=C/c4ccccc4)\\C3=O)C"}, {"compound_id": 3228878, "pref_name": "2-CHLORO-3-(M-CHLORO-O-TOLYL)PROPIONITRILE", "inchikey": "YYJUXSGXHHPBTK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9Cl2N/c1-7-8(5-9(11)6-13)3-2-4-10(7)12/h2-4,9H,5H2,1H3", "smiles": "N#CC(Cl)CC=1C=CC=C(Cl)C1C"}, {"compound_id": 3443759, "pref_name": "2-(1-(2-NITROPHENYL)ETHYLIDENE)-N-(2-PHENOXYPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "MMTSZOJKZPHVMR-HZHRSRAPSA-N", "inchi": "InChI=1S/C21H18N4O4/c1-15(17-11-5-7-13-19(17)25(27)28)23-24-21(26)22-18-12-6-8-14-20(18)29-16-9-3-2-4-10-16/h2-14H,1H3,(H2,22,24,26)/b23-15+", "smiles": "C\\C(=N/NC(=O)Nc1ccccc1Oc2ccccc2)\\c3ccccc3[N+](=O)[O-]"}, {"compound_id": 3246405, "pref_name": "CLOPYRALID", "inchikey": "HUBANNPOLNYSAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)", "smiles": "OC(=O)c1nc(Cl)ccc1Cl"}, {"compound_id": 3240949, "pref_name": "5-METHYLQUINOXALINE", "inchikey": "CQLOYHZZZCWHSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3", "smiles": "Cc1c2nccnc2ccc1"}, {"compound_id": 3194865, "pref_name": "1,2-BIS(4-PYRIDYL)ETHANE", "inchikey": "DQRKTVIJNCVZAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H,1-2H2", "smiles": "C(Cc1ccncc1)c1ccncc1"}, {"compound_id": 3251794, "pref_name": "1,2,6,8-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "YYUFYZDSYHKVDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-3-7(15)11-9(4-5)18-12-8(17-11)2-1-6(14)10(12)16/h1-4H", "smiles": "ClC1=CC(Cl)=C2OC3=CC=C(Cl)C(Cl)=C3OC2=C1"}, {"compound_id": 3194919, "pref_name": "AROTINOID ACID", "inchikey": "FOIVPCKZDPCJJY-JQIJEIRASA-N", "inchi": "InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+", "smiles": "C/C(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C"}, {"compound_id": 3218955, "pref_name": "1,3-PROPANEDIAMINE, N-[3-(ISOOCTYLOXY)PROPYL]-", "inchikey": "HEVQBLROGBPURW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H32N2O/c1-14(2)8-4-3-5-12-17-13-7-11-16-10-6-9-15/h14,16H,3-13,15H2,1-2H3", "smiles": "CC(C)CCCCCOCCCNCCCN"}, {"compound_id": 3204607, "pref_name": "17-A,21-DIHYDROXYPREGN-4-ENE-3,20-DIONE 21-ACETATE", "inchikey": "HPAKILCZTKWIFK-JZTHCNPZSA-N", "inchi": "InChI=1/C23H32O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,27H,4-11,13H2,1-3H3", "smiles": "O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)C"}, {"compound_id": 3236763, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[4-[(1E)-3-HYDROXY-7-(4-HYDROXY-3-METHOXYPHENYL)-5-OXOHEPTA-1,3-DIENYL]-2-METHOXYPHENOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "KVELFAOSGXWONI-AIJAMMBCSA-N", "inchi": "InChI=1S/C27H30O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h4-6,8-13,22-25,27-28,30-33H,3,7H2,1-2H3,(H,34,35)/b8-4+,16-13-/t22-,23-,24+,25-,27?/m0/s1", "smiles": "COc1cc(CC/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)/O)ccc1O"}, {"compound_id": 3455458, "pref_name": "N-(3-FLUOROPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "VSACSSUSBNBFBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F4N2O3/c1-8-12(14(16,17)18)19-23-13(8)22-7-11(21)20(2)10-5-3-4-9(15)6-10/h3-6H,7H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2cccc(F)c2"}, {"compound_id": 3241557, "pref_name": "AMMONIUM 4-BUTYLNAPHTHALENE-1-SULPHONATE", "inchikey": "SHGFGWXMCXHUND-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16O3S.H3N/c1-2-3-6-11-9-10-14(18(15,16)17)13-8-5-4-7-12(11)13;/h4-5,7-10H,2-3,6H2,1H3,(H,15,16,17);1H3", "smiles": "O=S(=O)([O-])C=1C=CC(=C2C=CC=CC21)CCCC.[NH4+]"}, {"compound_id": 3218891, "pref_name": "1-(4-METHOXYPHENYL)PIPERAZINE", "inchikey": "MRDGZSKYFPGAKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-14-11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3", "smiles": "COc1ccc(cc1)N1CCNCC1"}, {"compound_id": 3256925, "pref_name": "TRIBUTYLSTANNYLIUM", "inchikey": "LSKGFBJLYWXIOF-UHFFFAOYSA-N", "inchi": "InChI=1S/3C4H9.Sn/c3*1-3-4-2;/h3*1,3-4H2,2H3;/q;;;+1", "smiles": "CCCC[Sn+](CCCC)CCCC"}, {"compound_id": 3457277, "pref_name": "METHYL(1S,3S)-3-[(Z)-2-(4-CHLOROPHENYL)VINYL]-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "ORCILFIOIWZPPD-QDIXBRCLSA-N", "inchi": "InChI=1S/C15H17ClO2/c1-15(2)12(13(15)14(17)18-3)9-6-10-4-7-11(16)8-5-10/h4-9,12-13H,1-3H3/b9-6-/t12-,13+/m0/s1", "smiles": "COC(=O)[C@H]1[C@H](\\C=C/c2ccc(Cl)cc2)C1(C)C"}, {"compound_id": 3239303, "pref_name": "2-((4-CHLOROPHENYL)METHYL)BENZOIC ACID", "inchikey": "GSOKCVIYGKIMJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO2/c15-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14(16)17/h1-8H,9H2,(H,16,17)", "smiles": "OC(=O)c1c(Cc2ccc(Cl)cc2)cccc1"}, {"compound_id": 3220976, "pref_name": "5,6-DIMETHYLOCTAN-1-OL", "inchikey": "BAJPFLKQVCQWEH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-4-9(2)10(3)7-5-6-8-11/h9-11H,4-8H2,1-3H3", "smiles": "OCCCCC(C)C(C)CC"}, {"compound_id": 3452595, "pref_name": "7-(1-ALLYL-6-CHLORO-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-9,10,11-TRIHYDROBENZOPYRANO[3,2-C]CHROMENE-6,8(7H)-DIONE", "inchikey": "AJBSJIWPRUFZDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20ClNO5/c1-2-12-30-19-11-10-16(29)13-15(19)14-18(27(30)32)23-24-20(31)7-5-9-22(24)34-26-17-6-3-4-8-21(17)35-28(33)25(23)26/h2-4,6,8,10-11,13-14,23H,1,5,7,9,12H2", "smiles": "Clc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C4=C(CCCC4=O)OC5=C3C(=O)Oc6ccccc56"}, {"compound_id": 3259448, "pref_name": "2,3-DIBROMOPROPANAL", "inchikey": "ZMDDOWQHSDJXDW-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H4Br2O/c4-1-3(5)2-6/h2-3H,1H2/t3-/m0/s1", "smiles": "BrCC(Br)C=O"}, {"compound_id": 3436993, "pref_name": "2-AMINO-4-(2-(4-METHOXYPHENYL)-1H-INDOL-3-YL)-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "ZYEHMYVFKWBGGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25N3O3/c1-27(2)12-20(31)24-21(13-27)33-26(29)18(14-28)22(24)23-17-6-4-5-7-19(17)30-25(23)15-8-10-16(32-3)11-9-15/h4-11,22,30H,12-13,29H2,1-3H3", "smiles": "COc1ccc(cc1)c2[nH]c3ccccc3c2C4C(=C(N)OC5=C4C(=O)CC(C)(C)C5)C#N"}, {"compound_id": 3196027, "pref_name": "OCTADECANOIC ACID, (9Z)-9-OCTADECEN-1-YL ESTER", "inchikey": "YYDZACXIVKPEAI-ZPHPHTNESA-N", "inchi": "InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-35H2,1-2H3/b19-17-", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3213910, "pref_name": "ACROLEIN DIETHYLACETAL", "inchikey": "MCIPQLOKVXSHTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3", "smiles": "CCOC(OCC)C=C"}, {"compound_id": 3243482, "pref_name": "ANABSIN", "inchikey": "OVZIMEDUADJHPN-DNTWSTMTSA-N", "smiles": "C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@@H]5[C@H]6[C@@]7(CC[C@H]8[C@@H](C(=O)O[C@@H]8[C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@]([C@@H]5O)(O7)C)C)C)(C)O"}, {"compound_id": 3258585, "pref_name": "METALDEHYDE", "inchikey": "GKKDCARASOJPNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3", "smiles": "CC1OC(C)OC(C)OC(C)O1"}, {"compound_id": 3227253, "pref_name": "ETHYL ALPHA-OXO(1,1'-BIPHENYL)-4-ACETATE", "inchikey": "JSNHSBCQHIQENB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O3/c1-2-19-16(18)15(17)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3", "smiles": "CCOC(=O)C(=O)c1ccc(cc1)c1ccccc1"}, {"compound_id": 2124627, "pref_name": "METHOTREXATE", "inchikey": "FBOZXECLQNJBKD-ZDUSSCGKSA-N", "inchi": "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1", "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1"}, {"compound_id": 3449778, "pref_name": "N-(2-(4-PHENOXYPHENOXY)ETHYL)BUTAN-1-AMINE", "inchikey": "ZESOBAMYQKHMED-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO2/c1-2-3-13-19-14-15-20-16-9-11-18(12-10-16)21-17-7-5-4-6-8-17/h4-12,19H,2-3,13-15H2,1H3", "smiles": "CCCCNCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3255398, "pref_name": "DISODIUM DIBENZO[B,DEF]CHRYSENE-7,14-DIYL BIS(SULPHATE)", "inchikey": "DLIHJRCWNWWTSF-UHFFFAOYSA-L", "inchi": "InChI=1/C24H14O8S2.2Na/c25-33(26,27)31-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)32-34(28,29)30;;/h1-12H,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])OC=1C=2C=CC=CC2C=3C=CC4=C(OS(=O)(=O)[O-])C=5C=CC=CC5C=6C=CC1C3C46"}, {"compound_id": 3433917, "pref_name": "REL-ANNOTEMOYIN-1", "inchikey": "YWTXVAUUCWGHSO-OTUMHNDOSA-N", "inchi": "InChI=1S/C35H64O5/c1-3-4-5-6-7-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-11-9-8-10-12-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34+/m0/s1", "smiles": "CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O"}, {"compound_id": 3251456, "pref_name": "1,1-DIMETHYL-3-HYDROXY-BUTYL PEROXY 2-ETHYLHEXANOATE", "inchikey": "BLWCFLZFCPRTNV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O4/c1-6-8-9-12(7-2)13(16)17-18-14(4,5)10-11(3)15/h11-12,15H,6-10H2,1-5H3", "smiles": "CCCCC(CC)C(=O)OOC(C)(C)CC(C)O"}, {"compound_id": 2128702, "pref_name": "VX-702", "inchikey": "FYSRKRZDBHOFAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)", "smiles": "NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F"}, {"compound_id": 3437036, "pref_name": "7H-6-PHENYL-7-PROPOXY-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "IBPLVWQWWLKGJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4OS/c1-2-8-18-12-11(10-6-4-3-5-7-10)16-17-9-14-15-13(17)19-12/h3-7,9,12H,2,8H2,1H3", "smiles": "CCCOC1Sc2nncn2N=C1c3ccccc3"}, {"compound_id": 3455611, "pref_name": "1-ISOPROPYL-5-(3-OCTYLOXYPHENYL)IMIDAZOLE", "inchikey": "ZBRRLIZEIZRQIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O/c1-4-5-6-7-8-9-13-23-19-12-10-11-18(14-19)20-15-21-16-22(20)17(2)3/h10-12,14-17H,4-9,13H2,1-3H3", "smiles": "CCCCCCCCOc1cccc(c1)c2cncn2C(C)C"}, {"compound_id": 3430943, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-((TETRAHYDRO-2H-THIOPYRAN-4-YL)AMINO)CYCLOPENTANE-1-CARBOXAMIDE ", "inchikey": "NKLAOPBORRSLGF-CTNGQTDRSA-N", "inchi": "InChI=1S/C23H30F6N2OS/c1-14(2)21(6-3-19(12-21)31-18-4-7-33-8-5-18)20(32)30-13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-11,14,18-19,31H,3-8,12-13H2,1-2H3,(H,30,32)/t19-,21+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCSCC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3450291, "pref_name": "2-CHLORO-N-(2-(4-METHYLPENTAN-2-YL)THIOPHEN-3-YL)BENZAMIDE", "inchikey": "PGVXMRRAAGKDKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClNOS/c1-11(2)10-12(3)16-15(8-9-21-16)19-17(20)13-6-4-5-7-14(13)18/h4-9,11-12H,10H2,1-3H3,(H,19,20)", "smiles": "CC(C)CC(C)c1sccc1NC(=O)c2ccccc2Cl"}, {"compound_id": 2124521, "pref_name": "LOTEPREDNOL ETABONATE", "inchikey": "DMKSVUSAATWOCU-HROMYWEYSA-N", "inchi": "InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1", "smiles": "CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3255594, "pref_name": "TBBPA DIOL", "inchikey": "WKQBSBWZJHIDEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Br3O3/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,19-21H,1-2H3", "smiles": "CC(C)(c1cc(O)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3213126, "pref_name": "N1,N1-BIS(2-CHLOROETHYL)-N4-(6-CHLORO-2-METHOXYACRIDIN-9-YL)PENTANE-1,4-DIAMINE DIHYDROCHLORIDE", "inchikey": "JETDZFFCRPFPDH-UHFFFAOYSA-N", "inchi": "InChI=1/C23H28Cl3N3O.2ClH/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23;;/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28);2*1H", "smiles": "Cl.Cl.ClC=1C=CC=2C(=NC=3C=CC(OC)=CC3C2NC(C)CCCN(CCCl)CCCl)C1"}, {"compound_id": 3432339, "pref_name": "1-ACETYL-3-(4-BROMOPHENYL)-5-(3,4-DIMETHOXYPHENYL)-4,5-DIHYDRO(1H)PYRAZOLE ", "inchikey": "YOGJTNFZJUAHPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19BrN2O3/c1-12(23)22-17(14-6-9-18(24-2)19(10-14)25-3)11-16(21-22)13-4-7-15(20)8-5-13/h4-10,17H,11H2,1-3H3", "smiles": "COc1ccc(cc1OC)C2CC(=NN2C(=O)C)c3ccc(Br)cc3"}, {"compound_id": 3251688, "pref_name": "MONO-C13 ALKYL SULFOSUCCINATE", "inchikey": "AMWKAPRZISPGHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-16(18)14-15(17(19)20)25(21,22)23/h15H,2-14H2,1H3,(H,19,20)(H,21,22,23)", "smiles": "O=C(CC(C(O)=O)([H])S(O)(=O)=O)OCCCCCCCCCCCCC"}, {"compound_id": 3449384, "pref_name": "(Z)-ETHOXYMETHYL 2-CYANO-3-ISOPROPYL-3-(4-(2-CHLOROTHIAZOL-5-YL)-METHOXY)BENZYLAMINOACRYLATE", "inchikey": "PLXDOYVAQCTNLZ-HNENSFHCSA-N", "inchi": "InChI=1S/C21H24ClN3O4S/c1-14(2)19(18(10-23)20(26)28-9-8-27-3)24-11-15-4-6-16(7-5-15)29-13-17-12-25-21(22)30-17/h4-7,12,14,24H,8-9,11,13H2,1-3H3/b19-18-", "smiles": "COCCOC(=O)\\C(=C(/NCc1ccc(OCc2cnc(Cl)s2)cc1)\\C(C)C)\\C#N"}, {"compound_id": 3236486, "pref_name": "2,4,6-TRIAMINOTOLUENE", "inchikey": "YYDRNPOEMZZTPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3", "smiles": "Cc1c(N)cc(N)cc1N"}, {"compound_id": 3455220, "pref_name": "4-AMINO-3-(4-CHLOROPHENYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "OBKJAIJYUZQJFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)", "smiles": "NN1C(=S)NN=C1c2ccc(Cl)cc2"}, {"compound_id": 2127551, "pref_name": "NINTEDANIB", "inchikey": "XZXHXSATPCNXJR-ZIADKAODSA-N", "inchi": "InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-", "smiles": "COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1"}, {"compound_id": 3431691, "pref_name": "3-(6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZIN-3-YL)ANILINE", "inchikey": "IZMRSQDIWPRDRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N6/c16-12-3-1-2-10(4-12)14-7-18-15-8-17-13(9-21(14)15)11-5-19-20-6-11/h1-9H,16H2,(H,19,20)", "smiles": "Nc1cccc(c1)c2cnc3cnc(cn23)c4cn[nH]c4"}, {"compound_id": 3241797, "pref_name": "BUTYL PERBENZOATE", "inchikey": "UPIWXMRIPODGLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-2-3-9-13-14-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3", "smiles": "CCCCOOC(=O)c1ccccc1"}, {"compound_id": 3122891, "pref_name": "GLYCEROL, IODINATED", "inchikey": "LTINPJMVDKPJJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11IO3/c1-4(7)6-9-3-5(2-8)10-6/h4-6,8H,2-3H2,1H3", "smiles": "CC(I)C1OCC(CO)O1"}, {"compound_id": 3427972, "pref_name": "TRANS-3-(4-CHLOROPHENYL)ACRYLIC ACID ", "inchikey": "GXLIFJYFGMHYDY-ZZXKWVIFSA-N", "inchi": "InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+", "smiles": "OC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 2323949, "pref_name": "ELAFIBRANOR", "inchikey": "AFLFKFHDSCQHOL-IZZDOVSWSA-N", "inchi": "InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+", "smiles": "CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1"}, {"compound_id": 3256182, "pref_name": "2-CYANOPROPAN-2-YL BENZENECARBODITHIOATE", "inchikey": "IDSLBLWCPSAZBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NS2/c1-11(2,8-12)14-10(13)9-6-4-3-5-7-9/h3-7H,1-2H3", "smiles": "CC(C)(C#N)SC(=S)C1=CC=CC=C1"}, {"compound_id": 3435265, "pref_name": "3-((4-METHOXYPHENYL)DISULFANYL)-5-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "QGOZHNQKAAZRNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3OS2/c1-7-11-10(13-12-7)16-15-9-5-3-8(14-2)4-6-9/h3-6H,1-2H3,(H,11,12,13)", "smiles": "COc1ccc(SSc2n[nH]c(C)n2)cc1"}, {"compound_id": 3261348, "pref_name": "2-(1-BUTYLHEPTYL)-1,3-DIOXOLANE", "inchikey": "ASWXTQMORHZYSL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-3-5-7-8-10-13(9-6-4-2)14-15-11-12-16-14/h13-14H,3-12H2,1-2H3", "smiles": "O1CCOC1C(CCCC)CCCCCC"}, {"compound_id": 3226997, "pref_name": "3,3-DIMETHYLBUTANE-1,2-DIOL", "inchikey": "YVHAOWGRHCPODY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O2/c1-6(2,3)5(8)4-7/h5,7-8H,4H2,1-3H3", "smiles": "OCC(O)C(C)(C)C"}, {"compound_id": 3238339, "pref_name": "ALPHA,ALPHA-BIS[4-(DIMETHYLAMINO)PHENYL]-4-(PHENYLAMINO)-1-NAPHTHALENEMETHANOL", "inchikey": "WNDULEJVCPEASN-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H33N3O/c1-35(2)27-18-14-24(15-19-27)33(37,25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26/h5-23,34,37H,1-4H3", "smiles": "CN(C)c1ccc(cc1)C(O)(c2ccc(cc2)N(C)C)c3ccc(Nc4ccccc4)c5ccccc35"}, {"compound_id": 3431263, "pref_name": "2-(PHENYL)-4-(3'-HYDROXYPHENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPINE ", "inchikey": "DZJYISGBNCCXKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NOS/c23-17-10-6-9-16(13-17)19-14-21(15-7-2-1-3-8-15)24-20-12-5-4-11-18(20)22-19/h1-13,21,23H,14H2", "smiles": "Oc1cccc(c1)C2=Nc3ccccc3SC(C2)c4ccccc4"}, {"compound_id": 3260760, "pref_name": "SODIUM 3-[[4-[(4-ETHOXY-M-TOLYL)AZO]-1-NAPHTHYL]AZO]BENZENESULPHONATE", "inchikey": "GMVKTLZQJXEXTO-UHFFFAOYSA-M", "inchi": "InChI=1/C25H22N4O4S.Na/c1-3-33-25-14-11-19(15-17(25)2)27-29-24-13-12-23(21-9-4-5-10-22(21)24)28-26-18-7-6-8-20(16-18)34(30,31)32;/h4-16H,3H2,1-2H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC3=CC=C(OCC)C(=C3)C)C=4C=CC=CC24)C1"}, {"compound_id": 3430506, "pref_name": "GAMMA-TERPINENE", "inchikey": "YKFLAYDHMOASIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3", "smiles": "CC(C)C1=CCC(=CC1)C"}, {"compound_id": 3198172, "pref_name": "3-(TRIFLUOROMETHYL)BENZOPHENONE", "inchikey": "IOXDAYKKVHAKSX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9F3O/c15-14(16,17)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9H", "smiles": "O=C(C=1C=CC=CC1)C2=CC=CC(=C2)C(F)(F)F"}, {"compound_id": 3231910, "pref_name": "6'-(BENZYLAMINO)-3'-CHLOROSPIRO[ISOBENZOFURAN-1(3H)-9'[9H]-XANTHENE]-3-ONE", "inchikey": "OKNBYLKGMMUSPR-UHFFFAOYSA-N", "inchi": "InChI=1/C27H18ClNO3/c28-18-10-12-21-24(14-18)31-25-15-19(29-16-17-6-2-1-3-7-17)11-13-22(25)27(21)20-8-4-5-9-23(20)32-26(27)30/h1-15,29H,16H2", "smiles": "O=C1OC=2C=CC=CC2C13C4=CC=C(Cl)C=C4OC5=CC(=CC=C53)NCC=6C=CC=CC6"}, {"compound_id": 3197289, "pref_name": "AILANTHONE", "inchikey": "WBBVXGHSWZIJST-RLQYZCPESA-N", "inchi": "InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1", "smiles": "CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O"}, {"compound_id": 3256130, "pref_name": "HEXAFLUOROACETONE", "inchikey": "VBZWSGALLODQNC-UHFFFAOYSA-N", "inchi": "InChI=1/C3F6O/c4-2(5,6)1(10)3(7,8)9", "smiles": "O=C(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3452782, "pref_name": "(2S,3S)-2-BENZYL-3-((R)-1-PHENYLETHYL)SUCCINIC ACID", "inchikey": "JRXQSNURQGZWPD-JQFCIGGWSA-N", "inchi": "InChI=1S/C19H20O4/c1-13(15-10-6-3-7-11-15)17(19(22)23)16(18(20)21)12-14-8-4-2-5-9-14/h2-11,13,16-17H,12H2,1H3,(H,20,21)(H,22,23)/t13-,16-,17-/m0/s1", "smiles": "C[C@H]([C@@H]([C@H](Cc1ccccc1)C(=O)O)C(=O)O)c2ccccc2"}, {"compound_id": 3195004, "pref_name": "PRIMETIN", "inchikey": "KYLWJAUHHPTDDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H", "smiles": "OC1=C2OC(=CC(=O)C2=C(O)C=C1)C1=CC=CC=C1"}, {"compound_id": 3253081, "pref_name": "RHODAMINE B", "inchikey": "PYWVYCXTNDRMGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H", "smiles": "[Cl-].CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=CC=C1)C(O)=O"}, {"compound_id": 3201907, "pref_name": "5-CHLORO-N-ETHYL-4-HYDROXY-N-(4-HYDROXYPHENYL)-1-METHYL-2-OXO-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "HBMNTNTZJMZXKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O4/c1-3-22(11-7-9-12(23)10-8-11)19(26)16-17(24)15-13(20)5-4-6-14(15)21(2)18(16)25/h4-10,23-24H,3H2,1-2H3", "smiles": "CCN(c1ccc(cc1)O)C(=O)c1c(c2c(cccc2n(C)c1=O)Cl)O"}, {"compound_id": 3436982, "pref_name": "2-AMINO-4-(2-(4-NITROPHENYL)-1H-INDOL-3-YL)-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "KDEMVAGGHJYALI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N4O4/c25-12-16-20(22-18(29)6-3-7-19(22)32-24(16)26)21-15-4-1-2-5-17(15)27-23(21)13-8-10-14(11-9-13)28(30)31/h1-2,4-5,8-11,20,27H,3,6-7,26H2", "smiles": "NC1=C(C#N)C(C2=C(CCCC2=O)O1)c3c([nH]c4ccccc34)c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3216544, "pref_name": "1-(2,4-DIFLUOROPHENYL)ETHAN-1-ONE", "inchikey": "QEWHNJPLPZOEKU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3", "smiles": "O=C(C1=CC=C(F)C=C1F)C"}, {"compound_id": 3259469, "pref_name": "NEODECANOIC ACID, ZINC SALT, BASIC", "inchikey": "LFOXXKXKYHIANI-UHFFFAOYSA-L", "inchi": "InChI=1S/2C10H20O2.Zn/c2*1-10(2,3)8-6-4-5-7-9(11)12;/h2*4-8H2,1-3H3,(H,11,12);/q;;+2/p-2", "smiles": "[Zn++].CC(C)(C)CCCCCC([O-])=O.CC(C)(C)CCCCCC([O-])=O"}, {"compound_id": 3434028, "pref_name": "(5-(3-FLUOROPHENYL)FURAN-2-YL)METHYL 2,6-DIFLUOROBENZOYLCARBAMATE", "inchikey": "COZNTMDZKFRKME-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12F3NO4/c20-12-4-1-3-11(9-12)16-8-7-13(27-16)10-26-19(25)23-18(24)17-14(21)5-2-6-15(17)22/h1-9H,10H2,(H,23,24,25)", "smiles": "Fc1cccc(c1)c2oc(COC(=O)NC(=O)c3c(F)cccc3F)cc2"}, {"compound_id": 3436216, "pref_name": "1-(1-(1H-BENZIMIDAZOL-2-YL)ETHYLIDENEAMINO)-4-(2-HYDROXYPHENYL)-6-(4-NITROBENZYLIDENE-AMINO)-2-OXO-1,2-DIHYDROPYRIDINE-3,5-DICARBONITRILE", "inchikey": "XSMDPJOMEBGZGP-PXFBKDBBSA-N", "inchi": "InChI=1S/C29H18N8O4/c1-17(27-33-23-7-3-4-8-24(23)34-27)35-36-28(32-16-18-10-12-19(13-11-18)37(40)41)21(14-30)26(22(15-31)29(36)39)20-6-2-5-9-25(20)38/h2-13,16,38H,1H3,(H,33,34)/b32-16+,35-17+", "smiles": "C\\C(=N/N1C(=O)C(=C(C(=C1\\N=C\\c2ccc(cc2)[N+](=O)[O-])C#N)c3ccccc3O)C#N)\\c4nc5ccccc5[nH]4"}, {"compound_id": 3429430, "pref_name": "2-(2-(1-(PYRIDIN-2-YL)ETHYLIDENE)HYDRAZINYL)BENZO[D]OXAZOLE ", "inchikey": "QLCTYQYEXKMVLR-LICLKQGHSA-N", "inchi": "InChI=1S/C14H12N4O/c1-10(11-6-4-5-9-15-11)17-18-14-16-12-7-2-3-8-13(12)19-14/h2-9H,1H3,(H,16,18)/b17-10+", "smiles": "C\\C(=N/Nc1oc2ccccc2n1)\\c3ccccn3"}, {"compound_id": 2123447, "pref_name": "CHLORZOXAZONE", "inchikey": "TZFWDZFKRBELIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)", "smiles": "O=c1[nH]c2cc(Cl)ccc2o1"}, {"compound_id": 3209563, "pref_name": "CYCLOHEXYLSTANNOIC ACID", "inchikey": "LBRGAPKPFGAPFU-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H11.H2O.O.Sn/c1-2-4-6-5-3-1;;;/h1H,2-6H2;1H2;;/q;;;+1/p-1", "smiles": "O[Sn](=O)C1CCCCC1"}, {"compound_id": 3207140, "pref_name": "DISODIUM 3,3'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS(4-HYDROXYNAPHTHALENE-1-SULPHONATE)", "inchikey": "ACPKAJPNUOBWGE-UHFFFAOYSA-L", "inchi": "InChI=1/C34H26N4O10S2.2Na/c1-47-29-15-19(11-13-25(29)35-37-27-17-31(49(41,42)43)21-7-3-5-9-23(21)33(27)39)20-12-14-26(30(16-20)48-2)36-38-28-18-32(50(44,45)46)22-8-4-6-10-24(22)34(28)40;;/h3-18,39-40H,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(N=NC=2C=CC(=CC2OC)C3=CC=C(N=NC=4C=C(C=5C=CC=CC5C4O)S(=O)(=O)[O-])C(OC)=C3)=C(O)C=6C=CC=CC61"}, {"compound_id": 3201860, "pref_name": "DICHLORO(CHLOROMETHYL)METHYLSILANE", "inchikey": "JAYBZWYBCUJLNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C2H5Cl3Si/c1-6(4,5)2-3/h2H2,1H3", "smiles": "ClC[Si](Cl)(Cl)C"}, {"compound_id": 3243609, "pref_name": "LEPTOSPERMONE", "inchikey": "YDWYMAHAWHBPPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8,10H,7H2,1-6H3", "smiles": "CC(C)CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O"}, {"compound_id": 3260577, "pref_name": "METHYL (E)-NON-6-ENOATE", "inchikey": "IAXJWKAHMIYBRY-SNAWJCMRSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h4-5H,3,6-9H2,1-2H3/b5-4+", "smiles": "CC/C=C/CCCCC(=O)OC"}, {"compound_id": 3440194, "pref_name": "METHYL N-(3-(2-CHLOROBENZOYL)-1-(4-CHLOROPHENYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "ODCGNQLJSGWNSN-FSJBWODESA-N", "inchi": "InChI=1S/C19H18Cl2N4O4S2/c1-12(30-3)23-29-19(28)24(2)31-25(14-10-8-13(20)9-11-14)18(27)22-17(26)15-6-4-5-7-16(15)21/h4-11H,1-3H3,(H,22,26,27)/b23-12+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1ccccc1Cl)c2ccc(Cl)cc2)\\C"}, {"compound_id": 3229434, "pref_name": "11BETA,21-DIHYDROXY-16ALPHA,17-(ISOPROPYLIDENEDIOXY)PREGNA-1,4-DIENE-3,20-DIONE 21-PIVALATE", "inchikey": "FAPMGCFSVXGXMO-FHKBAQRKSA-N", "inchi": "InChI=1S/C29H40O7/c1-25(2,3)24(33)34-15-21(32)29-22(35-26(4,5)36-29)13-19-18-9-8-16-12-17(30)10-11-27(16,6)23(18)20(31)14-28(19,29)7/h10-12,18-20,22-23,31H,8-9,13-15H2,1-7H3/t18-,19-,20+,22+,23+,27-,28-,29+/m0/s1", "smiles": "CC(C)(C)C(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1C3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]21C"}, {"compound_id": 3253868, "pref_name": "THIOPROLINE", "inchikey": "AFMIFWUUCHCHNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NOS/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)", "smiles": "SC(=O)C1CCCN1"}, {"compound_id": 3230990, "pref_name": "3-KETOCARBOFURAN", "inchikey": "WXNZYYXXILQTKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)", "smiles": "CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2=O"}, {"compound_id": 2318664, "pref_name": "IOWH-032", "inchikey": "DSFNLJXHXBIKDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15Br2N3O4/c23-17-10-14(11-18(24)19(17)28)20-26-22(31-27-20)21(29)25-12-13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-11,28H,12H2,(H,25,29)", "smiles": "O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1"}, {"compound_id": 3432716, "pref_name": "(2E)-3-(2-CHLORO-8-METHYLQUINOLIN-3-YL)-1-(4-METHYLTHIEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "PPUWEZCHQGTPHE-VOTSOKGWSA-N", "inchi": "InChI=1S/C18H14ClNOS/c1-11-8-16(22-10-11)15(21)7-6-14-9-13-5-3-4-12(2)17(13)20-18(14)19/h3-10H,1-2H3/b7-6+", "smiles": "Cc1csc(c1)C(=O)\\C=C\\c2cc3cccc(C)c3nc2Cl"}, {"compound_id": 3428109, "pref_name": "(R)-2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZOL-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAMIDE ", "inchikey": "SSSXBBASYYVGCI-HSZRJFAPSA-N", "inchi": "InChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1", "smiles": "NC(=N)N[C@H](C1CCCCC1)C(=O)NCC(=O)N2CCC(CC2)c3cc(n[nH]3)c4cccc(Cl)c4Cl"}, {"compound_id": 3226585, "pref_name": "2,6-DIMETHYLPHENYLISONITRILE", "inchikey": "DNJLFZHMJDSJFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-7-5-4-6-8(2)9(7)10-3/h4-6,10H,1-3H3", "smiles": "Cc1cccc(C)c1[N+]#[C-]"}, {"compound_id": 3449614, "pref_name": "(R)-6-CHLORO-N2-(1-PHENYLETHYL)-N4,N4-DIPROPYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "NHGKFNBFJGDLNM-CYBMUJFWSA-N", "inchi": "InChI=1S/C17H24ClN5/c1-4-11-23(12-5-2)17-21-15(18)20-16(22-17)19-13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,19,20,21,22)/t13-/m1/s1", "smiles": "CCCN(CCC)c1nc(Cl)nc(N[C@H](C)c2ccccc2)n1"}, {"compound_id": 3444281, "pref_name": "5-(4-CHLOROBENZAMIDO)-1-(2,4-DINITROPHENYL)-1H-4-PYRAZOLECARBONITRILE", "inchikey": "XLIXJDGMMGULCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9ClN6O5/c18-12-3-1-10(2-4-12)17(25)21-16-11(8-19)9-20-22(16)14-6-5-13(23(26)27)7-15(14)24(28)29/h1-7,9H,(H,21,25)", "smiles": "[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])n2ncc(C#N)c2NC(=O)c3ccc(Cl)cc3"}, {"compound_id": 3217424, "pref_name": "N,N-BIS (2-HYDROXYETHYL) TRIDECYLAMINE", "inchikey": "PGNNMVAZUOZRSM-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCN(CCO)CCO"}, {"compound_id": 3442443, "pref_name": "D-LYSINE-2,4-DICHLOROPHENO-XYACETIC ACID", "inchikey": "FCYZQCWMUWZWEC-LLVKDONJSA-N", "inchi": "InChI=1S/C14H18Cl2N2O4/c15-9-4-5-12(10(16)7-9)22-8-13(19)18-6-2-1-3-11(17)14(20)21/h4-5,7,11H,1-3,6,8,17H2,(H,18,19)(H,20,21)/t11-/m1/s1", "smiles": "N[C@H](CCCCNC(=O)COc1ccc(Cl)cc1Cl)C(=O)O"}, {"compound_id": 3234538, "pref_name": "CI 419", "inchikey": "WYOMHOATUARGQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16)", "smiles": "CCC1C(=O)NC(=O)C1(C)c2ccccc2"}, {"compound_id": 3431962, "pref_name": "ETHYL ANTHRANILATE", "inchikey": "TWLLPUMZVVGILS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3", "smiles": "CCOC(=O)c1ccccc1N"}, {"compound_id": 3224182, "pref_name": "2,6-DICHLORO-4-METHYLPHENOL", "inchikey": "YXEOEPYIBGTLML-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3", "smiles": "Cc1cc(Cl)c(O)c(Cl)c1"}, {"compound_id": 3194073, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-(2-METHOXYPHENYL)-4-OXOCHROMEN-3-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ZFLCKQJYDYZRPD-XTLXVGOWSA-N", "inchi": "InChI=1S/C22H20O10/c1-29-12-8-4-3-7-11(12)18-19(14(23)10-6-2-5-9-13(10)30-18)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1", "smiles": "COc1ccccc1c1c(c(=O)c2ccccc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3233995, "pref_name": "TRICHLORO(1,4,5,6,7,7-HEXACHLORO-5-NORBORNEN-2-YL)SILANE", "inchikey": "DPLYFAVJGFFOBB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3Cl9Si/c8-3-4(9)6(11)2(17(14,15)16)1-5(3,10)7(6,12)13/h2H,1H2", "smiles": "ClC1=C(Cl)C2(Cl)C(CC1(Cl)C2(Cl)Cl)[Si](Cl)(Cl)Cl"}, {"compound_id": 2324508, "pref_name": "MINNELIDE FREE SALT", "inchikey": "QROUIGQWVUTWFM-RWBWCDHPSA-N", "inchi": "InChI=1S/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25)/t12-,13-,14-,15-,17+,18-,19-,20+,21+/m0/s1", "smiles": "CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OCOP(=O)(O)O"}, {"compound_id": 3222273, "pref_name": "1,3,6,8(2H,7H)-PYRENETETRONE, 2,7-DIBROMO-", "inchikey": "IRGKJPHTQIWQTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H6Br2O4/c17-11-13(19)5-1-2-6-10-8(16(22)12(18)14(6)20)4-3-7(9(5)10)15(11)21/h1-4,11-12H/t11-,12+", "smiles": "BrC1C(=O)c2ccc3C(=O)C(Br)C(=O)c4c3c2c(cc4)C1=O"}, {"compound_id": 3203380, "pref_name": "N,N',N''-TRIS(TERT-BUTYL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "XYKRYUFUYDCUFM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30N6/c1-13(2,3)19-10-16-11(20-14(4,5)6)18-12(17-10)21-15(7,8)9/h1-9H3,(H3,16,17,18,19,20,21)", "smiles": "N=1C(=NC(=NC1NC(C)(C)C)NC(C)(C)C)NC(C)(C)C"}, {"compound_id": 3239944, "pref_name": "DIPROPYL DISULFIDE", "inchikey": "ALVPFGSHPUPROW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3", "smiles": "CCCSSCCC"}, {"compound_id": 3238958, "pref_name": "PHENOL, 3,3'-[1,2-ETHANEDIYLBIS(OXY)]BIS-", "inchikey": "DBFHCPVZZSVFJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O4/c15-11-3-1-5-13(9-11)17-7-8-18-14-6-2-4-12(16)10-14/h1-6,9-10,15-16H,7-8H2", "smiles": "Oc1cc(OCCOc2cc(O)ccc2)ccc1"}, {"compound_id": 3232358, "pref_name": "METHYL 4-HYDROXYCYCLOHEXANECARBOXYLATE", "inchikey": "HYDYVXROZHFTGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6-7,9H,2-5H2,1H3/t6-,7+", "smiles": "COC(=O)C1CCC(O)CC1"}, {"compound_id": 3198977, "pref_name": "6,6'-(2,4,8,10-TETRAOXASPIRO(5.5)UNDECANE-3,9-DIYLDIETHYLENE)BIS(1,3,5-TRIAZINE 2,4-DIAMINE)", "inchikey": "DUZLHGMYNVZMCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N10O4/c18-13-22-9(23-14(19)26-13)1-3-11-28-5-17(6-29-11)7-30-12(31-8-17)4-2-10-24-15(20)27-16(21)25-10/h11-12H,1-8H2,(H4,18,19,22,23,26)(H4,20,21,24,25,27)/t11-,12-,17-/m0/s1", "smiles": "Nc1nc(CCC2OCC3(CO2)COC(CCc2nc(N)nc(N)n2)OC3)nc(N)n1"}, {"compound_id": 3207662, "pref_name": "2',4'-DIMETHOXYPROPIOPHENONE", "inchikey": "MIAQBCIDZSELDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-4-10(12)9-6-5-8(13-2)7-11(9)14-3/h5-7H,4H2,1-3H3", "smiles": "CCC(=O)c1c(OC)cc(OC)cc1"}, {"compound_id": 3206321, "pref_name": "2-METHYL-6-NITROBENZOIC ACID", "inchikey": "CCXSGQZMYLXTOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "Cc1c(C(=O)O)c(ccc1)[N+](=O)[O-]"}, {"compound_id": 2126043, "pref_name": "BMS-986104", "inchikey": "BPMMYKAHRIEVDH-VOQZNFBZSA-N", "inchi": "InChI=1S/C22H35NO/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-24/h9-10,14,17,21,24H,2-8,11-13,15-16,23H2,1H3/t17-,21+,22-/m1/s1", "smiles": "CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1"}, {"compound_id": 3212231, "pref_name": "[R-(R*,S*)]-BENZYLDIMETHYL(A-METHYLPHENACYL)AMMONIUM BROMIDE", "inchikey": "NFOACWATQYMQGS-OAHLLOKOSA-N", "inchi": "InChI=1S/C18H22NO/c1-15(18(20)17-12-8-5-9-13-17)19(2,3)14-16-10-6-4-7-11-16/h4-13,15H,14H2,1-3H3/q+1/t15-/m1/s1", "smiles": "[Br-].C[C@H](C(=O)c1ccccc1)[N+](C)(C)Cc2ccccc2"}, {"compound_id": 3237061, "pref_name": "HYDROXYPROPYL TETRAHYDROPYRANTRIOL", "inchikey": "KOGFZZYPPGQZFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O5/c1-4(9)2-6-8(12)7(11)5(10)3-13-6/h4-12H,2-3H2,1H3", "smiles": "CC(O)CC1OCC(O)C(O)C1O"}, {"compound_id": 3199494, "pref_name": "BUTANOIC ACID, 3-OXO-, 1-METHYLETHYL ESTER", "inchikey": "GVIIRWAJDFKJMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3", "smiles": "CC(C)OC(=O)CC(C)=O"}, {"compound_id": 3235556, "pref_name": "SODIUM OCTADECANE-1-SULPHONATE", "inchikey": "KBAFDSIZQYCDPK-UHFFFAOYSA-M", "inchi": "InChI=1/C18H38O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3226414, "pref_name": "4,4'-(2-ETHYLHEXANE-1,1-DIYL)DIPHENOL", "inchikey": "XXHIPRDUAVCXHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O2/c1-3-5-6-15(4-2)20(16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17/h7-15,20-22H,3-6H2,1-2H3", "smiles": "CCCCC(CC)C(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3214431, "pref_name": "ISOPROPYL HEPTADECANOATE", "inchikey": "JYARKAZTNPOGRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19(2)3/h19H,4-18H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3259767, "pref_name": "N,N-DIETHYL-\u00df-ALANINE HYDROCHLORIDE", "inchikey": "QQVHFNAGPZTCBE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO2.ClH/c1-3-8(4-2)6-5-7(9)10;/h3-6H2,1-2H3,(H,9,10);1H", "smiles": "Cl.O=C(O)CCN(CC)CC"}, {"compound_id": 3242576, "pref_name": "(S)-3-HYDROXY-2-(TETRADECANOYLOXY)PROPYL STEARATE", "inchikey": "XUOBSVNBXQMJJN-XIFFEERXSA-N", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC"}, {"compound_id": 3217655, "pref_name": "GALACTOSYLHYDROXYLYSINE", "inchikey": "OWGKYELXGFKIHH-ODPZDSJBSA-N", "inchi": "InChI=1S/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)/t5?,6-,7+,8-,9-,10+,12+/m0/s1", "smiles": "NCC(CC[C@H](N)C(O)=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3204833, "pref_name": "RHEIN 8-O-\u0392-D-GLUCOPYRANOSIDE", "inchikey": "WYKUTTFFZMQCGO-HTRBZNBPSA-N", "inchi": "InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)/t12-,16-,18+,19-,21-/m1/s1", "smiles": "C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C=C(C=C4C2=O)C(=O)O)O"}, {"compound_id": 3440932, "pref_name": "2-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-3-(DIMETHYL(PHENYL)SILYL)-2-(3-PHENOXYPHENYL)PROPANENITRILE", "inchikey": "HHJVTNGDYYNNSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N4OSi/c1-32(2,25-14-7-4-8-15-25)19-26(17-27,18-30-21-28-20-29-30)22-10-9-13-24(16-22)31-23-11-5-3-6-12-23/h3-16,20-21H,18-19H2,1-2H3", "smiles": "C[Si](C)(CC(Cn1cncn1)(C#N)c2cccc(Oc3ccccc3)c2)c4ccccc4"}, {"compound_id": 3430971, "pref_name": "SWIETENOLIDE", "inchikey": "DTWMLACXVXYHJD-IPJXLRNBSA-N", "inchi": "InChI=1S/C27H34O8/c1-25(2)20(19(29)24(32)33-5)27(4)15-8-9-26(3)16(13(15)11-14(21(25)30)22(27)31)12-18(28)35-23(26)17-7-6-10-34-17/h6-7,10,14-15,19-21,23,29-30H,8-9,11-12H2,1-5H3/t14-,15-,19+,20-,21+,23-,26+,27+/m0/s1", "smiles": "COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5occc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O"}, {"compound_id": 3459998, "pref_name": "(2Z,4Z)-9-CHLORO-N-(2-FLUOROPHENYL)-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "BAWCOPPROTXASJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClFN4S/c1-10-13(19)7-6-11-8-12-9-21-24-18(25-17(12)23-16(10)11)22-15-5-3-2-4-14(15)20/h2-9H,1H3,(H,22,24)", "smiles": "Cc1c(Cl)ccc2cc3C=NN=C(Nc4ccccc4F)Sc3nc12"}, {"compound_id": 3449475, "pref_name": "(R)-1-(2,5-DIFLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "OAEKWXXKJYAKAJ-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H14F2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-14-9-12(16)7-8-13(14)17/h2-10H,1H3,(H2,18,19,20)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cc(F)ccc1F)c2ccccc2"}, {"compound_id": 3443040, "pref_name": "10-(4'-CHLOROBUTYL)-1,3-DIMETHYL-10H-ACRIDINONE", "inchikey": "VKNKPQZAOJSRKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO/c1-13-11-14(2)18-17(12-13)21(10-6-5-9-20)16-8-4-3-7-15(16)19(18)22/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3", "smiles": "Cc1cc(C)c2C(=O)c3ccccc3N(CCCCCl)c2c1"}, {"compound_id": 3205815, "pref_name": "1-(O-TOLYL)-4-(P-TOLYLSULPHONYL)PIPERAZINE", "inchikey": "DAOHTJRUMNXVJW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22N2O2S/c1-15-7-9-17(10-8-15)23(21,22)20-13-11-19(12-14-20)18-6-4-3-5-16(18)2/h3-10H,11-14H2,1-2H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)C)N2CCN(C=3C=CC=CC3C)CC2"}, {"compound_id": 3240886, "pref_name": "1-PROPANETHIOL", "inchikey": "SUVIGLJNEAMWEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3", "smiles": "CCCS"}, {"compound_id": 3247892, "pref_name": "TEBATIZOLE", "inchikey": "KJWKKFSEVNVWPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N3S/c1-12(2,3)10-9-16-11(13-10)15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3", "smiles": "CC(C)(C)C1=CSC(=N1)N2CCN(CC2)C"}, {"compound_id": 3213303, "pref_name": "2-METHYL-2-NITROPROPANE-1,3-DIOL", "inchikey": "LOTYADDQWWVBDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3", "smiles": "O=[N+]([O-])C(C)(CO)CO"}, {"compound_id": 3240312, "pref_name": "IPRAGRATINE", "inchikey": "SAVAGOAIJWPPCG-LPOKXYRGSA-N", "inchi": "InChI=1S/C20H29NO3/c1-2-11-21-16-9-6-10-17(21)13-18(12-16)24-20(23)19(14-22)15-7-4-3-5-8-15/h3-5,7-8,16-19,22H,2,6,9-14H2,1H3/t16-,17+,18?,19?", "smiles": "CCCN1[C@@H]2CCC[C@H]1CC(C2)OC(=O)C(CO)c3ccccc3"}, {"compound_id": 3222005, "pref_name": "17-(4-NONYLPHENOXY)-3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL", "inchikey": "CEWJCLBGTPZECP-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3193121, "pref_name": "SEBACIC ACID, COMPOUND WITH HEXANE-1,6-DIAMINE (1:1)", "inchikey": "YWJUZWOHLHBWQY-UHFFFAOYSA-N", "smiles": "NCCCCCCN.OC(=O)CCCCCCCCC(O)=O"}, {"compound_id": 3261636, "pref_name": "CHLOROSERPIDINE", "inchikey": "FQUMWACBNIURCJ-RWZVGCGMSA-N", "inchi": "InChI=1S/C32H37ClN2O8/c1-38-24-10-16(11-25(39-2)29(24)40-3)31(36)43-26-12-17-15-35-9-8-19-21-13-18(33)6-7-22(21)34-28(19)23(35)14-20(17)27(30(26)41-4)32(37)42-5/h6-7,10-11,13,17,20,23,26-27,30,34H,8-9,12,14-15H2,1-5H3/t17-,20+,23-,26-,27+,30+/m1/s1", "smiles": "CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5ccc(Cl)cc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6"}, {"compound_id": 3209941, "pref_name": "TP_4124", "inchikey": "PYQCXZQXWIESJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO2/c1-18(2,14-9-11-16(20)12-10-14)13-5-7-15(8-6-13)19(3,4)17(21)22/h5-12H,20H2,1-4H3,(H,21,22)", "smiles": "CC(C)(C(O)=O)c1ccc(cc1)C(C)(C)c1ccc(N)cc1"}, {"compound_id": 3441879, "pref_name": "KKLFKKILKKL-NH2", "inchikey": "CDYXIHAHNKNQOQ-IOCMDPNHSA-N", "inchi": "InChI=1S/C69H128N18O11/c1-9-46(8)58(69(98)86-56(41-45(6)7)66(95)81-50(29-15-21-35-72)61(90)79-52(31-17-23-37-74)63(92)83-54(59(77)88)39-43(2)3)87-65(94)53(32-18-24-38-75)80-62(91)51(30-16-22-36-73)82-68(97)57(42-47-25-11-10-12-26-47)85-67(96)55(40-44(4)5)84-64(93)49(28-14-20-34-71)78-60(89)48(76)27-13-19-33-70/h10-12,25-26,43-46,48-58H,9,13-24,27-42,70-76H2,1-8H3,(H2,77,88)(H,78,89)(H,79,90)(H,80,91)(H,81,95)(H,82,97)(H,83,92)(H,84,93)(H,85,96)(H,86,98)(H,87,94)/t46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 3226864, "pref_name": "3-[(4-AMINOCYCLOHEXYL)METHYL]-2-METHYLCYCLOHEXYLAMINE", "inchikey": "KSESQIMXKGVXPO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28N2/c1-10-12(3-2-4-14(10)16)9-11-5-7-13(15)8-6-11/h10-14H,2-9,15-16H2,1H3", "smiles": "NC1CCC(CC1)CC2CCCC(N)C2C"}, {"compound_id": 3235846, "pref_name": "CYCLOHEXANE, 1,4-BIS(ETHOXYMETHYL)-", "inchikey": "DEROEFJZVPSIAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-3-13-9-11-5-7-12(8-6-11)10-14-4-2/h11-12H,3-10H2,1-2H3", "smiles": "CCOCC1CCC(COCC)CC1"}, {"compound_id": 3429719, "pref_name": "2-(4-METHYL-1H-INDOL-3-YL)ACETIC ACID", "inchikey": "HCJHZUYDCZGMHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c1-7-3-2-4-9-11(7)8(6-12-9)5-10(13)14/h2-4,6,12H,5H2,1H3,(H,13,14)", "smiles": "Cc1cccc2[nH]cc(CC(=O)O)c12"}, {"compound_id": 3460724, "pref_name": "5-HYDROXY-3,6,4'-TRIMETHOXYFLAVONOL-7-C-ALPHA-L-RHAMNOPYRANOSYL-(1->3)-BETA-D-GLUCOPYRANOSIDE.", "inchikey": "VFDVXBSPURINKR-HSRVHYHFSA-N", "inchi": "InChI=1S/C30H36O16/c1-11-18(32)22(36)23(37)29(42-11)46-27-19(33)16(10-31)45-30(24(27)38)44-15-9-14-17(20(34)26(15)40-3)21(35)28(41-4)25(43-14)12-5-7-13(39-2)8-6-12/h5-9,11,16,18-19,22-24,27,29-34,36-38H,10H2,1-4H3/t11-,16+,18-,19+,22+,23+,24+,27-,29-,30+/m0/s1", "smiles": "COC1=C(Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)c(OC)c(O)c2C1=O)c5ccc(OC)cc5"}, {"compound_id": 3460832, "pref_name": "4-[3-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)PROPYL]AMINO-2,3-DIMETHYL-5,6,7,8-TETRAHYDROTHIENO[2,3-B]QUINOLINE", "inchikey": "IMKKVZOVSQRQPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N3O2S/c1-14-15(2)30-22-20(14)21(18-10-5-6-11-19(18)26-22)25-12-7-13-27-23(28)16-8-3-4-9-17(16)24(27)29/h3-4,8-9H,5-7,10-13H2,1-2H3,(H,25,26)", "smiles": "Cc1sc2nc3CCCCc3c(NCCCN4C(=O)c5ccccc5C4=O)c2c1C"}, {"compound_id": 3230349, "pref_name": "DISODIUM 5-(BENZOYLAMINO)-3-[(2,5-DIMETHYLPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "ITNKOHPAPJRWHQ-UHFFFAOYSA-L", "inchi": "InChI=1/C25H21N3O8S2.2Na/c1-14-8-9-15(2)19(10-14)27-28-23-21(38(34,35)36)12-17-11-18(37(31,32)33)13-20(22(17)24(23)29)26-25(30)16-6-4-3-5-7-16;;/h3-13,29H,1-2H3,(H,26,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC(=CC=C3C)C)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=4C=CC=CC4"}, {"compound_id": 3432166, "pref_name": "2-(3-PYRIDYL)-5-(4-CHLORO PHENYL)-1,3,4-OXADIAZOLE ", "inchikey": "JAHJWDNCTSUVSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN3O/c14-11-5-3-9(4-6-11)12-16-17-13(18-12)10-2-1-7-15-8-10/h1-8H", "smiles": "Clc1ccc(cc1)c2oc(nn2)c3cccnc3"}, {"compound_id": 3207705, "pref_name": "DIAZOAMINOBENZENE", "inchikey": "ALIFPGGMJDWMJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10H,(H,13,14)", "smiles": "N(N=Nc1ccccc1)c1ccccc1"}, {"compound_id": 3235647, "pref_name": "PROPYL DIPHENYLGLYCOLATE", "inchikey": "IKFSGYFNHOQVPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O3/c1-2-13-20-16(18)17(19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,19H,2,13H2,1H3", "smiles": "CCCOC(=O)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3442767, "pref_name": "3-(5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YL)-2-STYRYLQUINAZOLIN-4(3H)-ONE", "inchikey": "JGTKZNVARIKXIV-LFIBNONCSA-N", "inchi": "InChI=1S/C25H18N4O3/c1-31-19-14-12-18(13-15-19)23-27-28-25(32-23)29-22(16-11-17-7-3-2-4-8-17)26-21-10-6-5-9-20(21)24(29)30/h2-16H,1H3/b16-11+", "smiles": "COc1ccc(cc1)c2oc(nn2)N3C(=Nc4ccccc4C3=O)\\C=C\\c5ccccc5"}, {"compound_id": 3449034, "pref_name": "3-((2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "JZDXWDLPGPFBFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO4/c16-13(10-2-1-5-15-14(10)17)9-3-4-11-12(8-9)19-7-6-18-11/h3-4,8,10,13,16H,1-2,5-7H2,(H,15,17)", "smiles": "OC(C1CCCNC1=O)c2ccc3OCCOc3c2"}, {"compound_id": 3446352, "pref_name": "HEPTADECYL HEPTADECANOATE", "inchikey": "YZNSCRVRMWTZSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC"}, {"compound_id": 2321044, "pref_name": "AMOBARBITAL SODIUM", "inchikey": "BNHGKKNINBGEQL-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1", "smiles": "CCC1(CCC(C)C)C(=O)N=C([O-])NC1=O.[Na+]"}, {"compound_id": 2127595, "pref_name": "OLINCIGUAT", "inchikey": "YWQFJNWMWZMXRW-HXUWFJFHSA-N", "inchi": "InChI=1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1", "smiles": "NC(=O)[C@](O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F"}, {"compound_id": 3238663, "pref_name": "1,3-BENZODIOXOL-5-YLMETHYL 2-METHYLBUTYRATE", "inchikey": "BDQVWTJEMUNXSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O4/c1-3-9(2)13(14)15-7-10-4-5-11-12(6-10)17-8-16-11/h4-6,9H,3,7-8H2,1-2H3", "smiles": "O=C(OCC1=CC=C2OCOC2=C1)C(C)CC"}, {"compound_id": 3234867, "pref_name": "(1ALPHA,3ALPHA,4BETA,6ALPHA)-4,7,7-TRIMETHYLBICYCLO(4.1.0)HEPTAN-3-OL", "inchikey": "WHXOMZVLSNHION-KZVJFYERSA-N", "inchi": "InChI=1S/C10H18O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7-,8+,9-/m1/s1", "smiles": "CC1CC2C(CC1O)C2(C)C"}, {"compound_id": 3446927, "pref_name": "N-ETHOXY-1-METHYL-N-PROPYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "QXUAOUDXUIYXIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22F3N3O3/c1-4-9-24(27-5-2)17(25)15-11-23(3)22-16(15)26-12-13-7-6-8-14(10-13)18(19,20)21/h6-8,10-11H,4-5,9,12H2,1-3H3", "smiles": "CCCN(OCC)C(=O)c1cn(C)nc1OCc2cccc(c2)C(F)(F)F"}, {"compound_id": 3192812, "pref_name": "3-METHYLBUTYL 3-(2-FURYL)ACRYLATE", "inchikey": "XAPDJXISYPRRFW-AATRIKPKSA-N", "inchi": "InChI=1/C12H16O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-6,8,10H,7,9H2,1-2H3", "smiles": "O=C(OCCC(C)C)C=CC=1OC=CC1"}, {"compound_id": 2324274, "pref_name": "COBIMETINIB", "inchikey": "BSMCAPRUBJMWDF-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1", "smiles": "O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1"}, {"compound_id": 3221752, "pref_name": "2-CYCLOBUTEN-1-ONE, 2,4,4-TRICHLORO-3-(4-MORPHOLINYL)-", "inchikey": "YKTVEZMNYLQTDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl3NO2/c9-5-6(8(10,11)7(5)13)12-1-3-14-4-2-12/h1-4H2", "smiles": "ClC1=C(N2CCOCC2)C(Cl)(Cl)C1=O"}, {"compound_id": 3235562, "pref_name": "TETRAKIS(2,4-DI-TERT-BUTYL-5-METHYLPHENYL) [1,1'-BIPHENYL]-2,3-DIYLBIS(PHOSPHONITE)", "inchikey": "XMKVUPOWKZQBDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C72H100O4P2/c1-45-37-59(55(69(17,18)19)41-51(45)65(5,6)7)73-77(74-60-38-46(2)52(66(8,9)10)42-56(60)70(20,21)22)63-36-32-35-50(49-33-30-29-31-34-49)64(63)78(75-61-39-47(3)53(67(11,12)13)43-57(61)71(23,24)25)76-62-40-48(4)54(68(14,15)16)44-58(62)72(26,27)28/h29-44H,1-28H3", "smiles": "CC1=CC(OP(OC2=C(C=C(C(C)=C2)C(C)(C)C)C(C)(C)C)C2=CC=CC(C3=CC=CC=C3)=C2P(OC2=C(C=C(C(C)=C2)C(C)(C)C)C(C)(C)C)OC2=C(C=C(C(C)=C2)C(C)(C)C)C(C)(C)C)=C(C=C1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3253432, "pref_name": "GLYCEROL 1,3-DIPROPIONATE", "inchikey": "BQNHSMJWMBBIEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O5/c1-3-8(11)13-5-7(10)6-14-9(12)4-2/h7,10H,3-6H2,1-2H3", "smiles": "O=C(OCC(O)COC(=O)CC)CC"}, {"compound_id": 3438750, "pref_name": "1,3-DIMETHYL-9-(3-(4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL)PROPYL)-6,7-DIHYDROPYRIMIDO[1,2-F]PURINE-2,4,8(1H,3H,9H)-TRIONE", "inchikey": "CFMSLLBHTULPBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N9O3/c1-25-17-16(18(32)26(2)21(25)33)30-10-5-15(31)29(20(30)24-17)9-4-8-27-11-13-28(14-12-27)19-22-6-3-7-23-19/h3,6-7H,4-5,8-14H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3N(CCCN4CCN(CC4)c5ncccn5)C(=O)CCn3c2C1=O"}, {"compound_id": 3240811, "pref_name": "2-BROMO-9\u00df,11\u00df-EPOXY-6\u00df-FLUORO-17,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "GDCKMIOWCSGXQI-IQLVFYRISA-N", "inchi": "InChI=1/C26H30BrFO7/c1-12-6-15-16-7-19(28)17-8-20(31)18(27)9-23(17,4)26(16)22(35-26)10-24(15,5)25(12,34-14(3)30)21(32)11-33-13(2)29/h8-9,12,15-16,19,22H,6-7,10-11H2,1-5H3", "smiles": "O=C1C=C2C(F)CC3C4CC(C)C(OC(=O)C)(C(=O)COC(=O)C)C4(C)CC5OC53C2(C=C1Br)C"}, {"compound_id": 3221532, "pref_name": "COBALT, [PHTHALOCYANINATO(2-)]-", "inchikey": "MPMSMUBQXQALQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H16N8.Co/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2", "smiles": "[Co++].[N-]1C2=N/C3=N/C(=NC4=C5C=CC=CC5=C([N-]4)N=C4/N=C(/N=C1/C1=CC=CC=C21)C1=CC=CC=C41)/C1=CC=CC=C31"}, {"compound_id": 3250472, "pref_name": "RHEIN", "inchikey": "FCDLCPWAQCPTKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)", "smiles": "C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O"}, {"compound_id": 3213596, "pref_name": "DICHLOBENIL", "inchikey": "YOYAIZYFCNQIRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H", "smiles": "Clc1cccc(Cl)c1C#N"}, {"compound_id": 3452528, "pref_name": "3'-(4-METHOXY-PHENYL)-4'-(4-METHYL-PHENYL)-4'HSPIRO[ISOTHIOCHROMENE-3,5'-ISOXAZOL]-4(1H)-ONE", "inchikey": "RGWOYVCJPZGHCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21NO3S/c1-16-7-9-17(10-8-16)22-23(18-11-13-20(28-2)14-12-18)26-29-25(22)24(27)21-6-4-3-5-19(21)15-30-25/h3-14,22H,15H2,1-2H3", "smiles": "COc1ccc(cc1)C2=NOC3(SCc4ccccc4C3=O)C2c5ccc(C)cc5"}, {"compound_id": 3202780, "pref_name": "DESMEDIPHAM", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)", "smiles": "CCOC(=O)NC1=CC=CC(OC(=O)NC2=CC=CC=C2)=C1"}, {"compound_id": 3241186, "pref_name": "DECAMETHYLENE DIACETATE", "inchikey": "NMOLZWLFORPIME-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O4/c1-13(15)17-11-9-7-5-3-4-6-8-10-12-18-14(2)16/h3-12H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCOC(=O)C)C"}, {"compound_id": 3194279, "pref_name": "HEPTANEDINITRILE", "inchikey": "LLEVMYXEJUDBTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c8-6-4-2-1-3-5-7-9/h1-5H2", "smiles": "N#CCCCCCC#N"}, {"compound_id": 3428373, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-BUTYL-3-(CYCLOHEXYLMETHYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "PGWSXNGQPHJZDH-DIBXZPPDSA-N", "inchi": "InChI=1S/C31H42N4O4/c1-4-6-13-28-32-20-26(34(28)21-24-14-16-25(17-15-24)30(37)39-3)19-27-29(36)33(18-7-5-2)31(38)35(27)22-23-11-9-8-10-12-23/h14-17,19-20,23H,4-13,18,21-22H2,1-3H3/b27-19-", "smiles": "CCCCN1C(=O)N(CC2CCCCC2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3217585, "pref_name": "2-(4-METHOXYPHENYL)ACETALDEHYDE OXIME", "inchikey": "XXOHMWCSTKXDLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-7(10-11)8-3-5-9(12-2)6-4-8/h3-6,11H,1-2H3", "smiles": "COc1ccc(cc1)C(C)=NO"}, {"compound_id": 2127990, "pref_name": "RALIMETINIB", "inchikey": "XPPBBJCBDOEXDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)", "smiles": "CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21"}, {"compound_id": 3259362, "pref_name": "3-METHYLBUTYL 2-METHYLBUTYRATE", "inchikey": "VGIRHYHLQKDEPP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3", "smiles": "O=C(OCCC(C)C)C(C)CC"}, {"compound_id": 3460412, "pref_name": "(S,E)-7-HYDROXY-N-ISOBUTYLTETRADEC-4-ENAMIDE", "inchikey": "MPEZMULOCIYDSM-VMSUTVGLSA-N", "inchi": "InChI=1S/C18H35NO2/c1-4-5-6-7-9-12-17(20)13-10-8-11-14-18(21)19-15-16(2)3/h8,10,16-17,20H,4-7,9,11-15H2,1-3H3,(H,19,21)/b10-8+/t17-/m0/s1", "smiles": "CCCCCCC[C@H](O)C\\C=C\\CCC(=O)NCC(C)C"}, {"compound_id": 3447008, "pref_name": "N-(4-(4-ACETAMIDOPHENOXY)PHENYL)PICOLINAMIDE", "inchikey": "NCVBYYDVAKFQGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O3/c1-14(24)22-15-5-9-17(10-6-15)26-18-11-7-16(8-12-18)23-20(25)19-4-2-3-13-21-19/h2-13H,1H3,(H,22,24)(H,23,25)", "smiles": "CC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccccn3)cc2)cc1"}, {"compound_id": 3459266, "pref_name": "12-(1-ALLYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,4-DIHYDRO-1H-BENZO[B]XANTHENE-1,6,11(2H,12H)-TRIONE", "inchikey": "REHBTEONZBUCCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H21NO5/c1-2-14-30-20-11-6-3-8-16(20)15-19(29(30)34)23-24-21(31)12-7-13-22(24)35-28-25(23)26(32)17-9-4-5-10-18(17)27(28)33/h2-6,8-11,15,23H,1,7,12-14H2", "smiles": "C=CCN1C(=O)C(=Cc2ccccc12)C3C4=C(CCCC4=O)OC5=C3C(=O)c6ccccc6C5=O"}, {"compound_id": 3199364, "pref_name": "2-(BROMOMETHYL)-1,3,4-TRICHLOROBENZENE", "inchikey": "URKUOLGHTOGYJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrCl3/c8-3-4-5(9)1-2-6(10)7(4)11/h1-2H,3H2", "smiles": "Clc1c(Cl)c(CBr)c(Cl)cc1"}, {"compound_id": 3241831, "pref_name": "METHYL 2-CYANO-2-PROPYLPENTANOATE", "inchikey": "MFPLOZTTYKIUQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO2/c1-4-6-10(8-11,7-5-2)9(12)13-3/h4-7H2,1-3H3", "smiles": "CCCC(CCC)(C#N)C(=O)OC"}, {"compound_id": 3445218, "pref_name": "METHYL 12-PHENYL-AMINO-13-NITRO-7-OXO DEHYDRODEISOPROPYLABIETATE", "inchikey": "FBGWPMIMVRTVDZ-GMKZXUHWSA-N", "inchi": "InChI=1S/C24H26N2O5/c1-23-10-7-11-24(2,22(28)31-3)21(23)14-20(27)16-12-19(26(29)30)18(13-17(16)23)25-15-8-5-4-6-9-15/h4-6,8-9,12-13,21,25H,7,10-11,14H2,1-3H3/t21-,23-,24-/m1/s1", "smiles": "COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC(=O)c3cc(c(Nc4ccccc4)cc23)[N+](=O)[O-]"}, {"compound_id": 3214627, "pref_name": "N-(HYDROXYMETHYL)DODECANAMIDE", "inchikey": "JLVVHLOSZJGCKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-13(16)14-12-15/h15H,2-12H2,1H3,(H,14,16)", "smiles": "CCCCCCCCCCCC(=O)NCO"}, {"compound_id": 3430899, "pref_name": "2-(2,4-DIHYDROXYPHENYL)-7-HYDROXY-5-METHOXY-8-(5-METHYL-2-(PROP-1-EN-2-YL)HEX-4-ENYL)CHROMAN-4-ONE", "inchikey": "LTTQKYMNTNISSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3", "smiles": "COc1cc(O)c(CC(CC=C(C)C)C(=C)C)c2OC(CC(=O)c12)c3ccc(O)cc3O"}, {"compound_id": 3253291, "pref_name": "2,6-DIISOPROPYL-3-METHYLPHENOL", "inchikey": "KEGGEHPMMDYTGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-8(2)11-7-6-10(5)12(9(3)4)13(11)14/h6-9,14H,1-5H3", "smiles": "CC(C)c1ccc(C)c(C(C)C)c1O"}, {"compound_id": 2320559, "pref_name": "RISLENEMDAZ", "inchikey": "RECBFDWSXWAXHY-IAGOWNOFSA-N", "inchi": "InChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1", "smiles": "Cc1ccc(COC(=O)N2CC[C@H](CNc3ncccn3)[C@H](F)C2)cc1"}, {"compound_id": 3213974, "pref_name": "1-[[4-(2-METHYLPHENOXY)-3-SULPHOPHENYL]AZO]-4-[[4-[[(4-METHYLPHENYL)SULPHONYL]OXY]PHENYL]AZO]NAPHTHALENESULPHONIC ACID", "inchikey": "LZAYZGTUDYQZOT-UHFFFAOYSA-N", "inchi": "InChI=1/C36H30N4O10S3/c1-24-11-18-29(19-12-24)52(44,45)50-28-16-13-26(14-17-28)37-39-32-21-22-36(53(46,47)48,31-9-5-4-8-30(31)32)40-38-27-15-20-34(35(23-27)51(41,42)43)49-33-10-6-3-7-25(33)2/h3-21,23H,22H2,1-2H3,(H,41,42,43)(H,46,47,48)", "smiles": "O=S(=O)(O)C1=CC(N=NC2(C=3C=CC=CC3C(N=NC4=CC=C(OS(=O)(=O)C5=CC=C(C=C5)C)C=C4)=CC2)S(=O)(=O)O)=CC=C1OC=6C=CC=CC6C"}, {"compound_id": 3229089, "pref_name": "3-CHLOROQUINUCLIDINE HYDROCHLORIDE", "inchikey": "OOMINTVSHDCDRK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12ClN.ClH/c8-7-5-9-3-1-6(7)2-4-9;/h6-7H,1-5H2;1H", "smiles": "Cl.ClC1CN2CCC1CC2"}, {"compound_id": 2319549, "pref_name": "TRC-150094", "inchikey": "OFUOCIUIWKDKPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O3/c1-11-9-14(15-5-4-6-16(15)19(11)24)10-17-12(2)20-21(13(17)3)8-7-18(22)23/h9,24H,4-8,10H2,1-3H3,(H,22,23)", "smiles": "Cc1cc(Cc2c(C)nn(CCC(=O)O)c2C)c2c(c1O)CCC2"}, {"compound_id": 3210309, "pref_name": "L-GLYCERALDEHYDE", "inchikey": "MNQZXJOMYWMBOU-GSVOUGTGSA-N", "inchi": "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1", "smiles": "OCC(O)C=O"}, {"compound_id": 3230189, "pref_name": "N-GLYCYL-DL-LEUCINE", "inchikey": "DKEXFJVMVGETOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)", "smiles": "CC(C)CC(NC(=O)CN)C(O)=O"}, {"compound_id": 3200483, "pref_name": "GUANYLUREA", "inchikey": "SQSPRWMERUQXNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)", "smiles": "O=C(/N=C(N)N)N"}, {"compound_id": 3453174, "pref_name": "SALICYLALDEHYDE BENZENESULFONYLHYDRAZONE", "inchikey": "UOUQWBOLFJAYRB-RVDMUPIBSA-N", "inchi": "InChI=1S/C14H14N2O3S/c1-16(15-11-12-7-5-6-10-14(12)17)20(18,19)13-8-3-2-4-9-13/h2-11,17H,1H3/b15-11+", "smiles": "CN(\\N=C\\c1ccccc1O)S(=O)(=O)c2ccccc2"}, {"compound_id": 3433749, "pref_name": "(Z)-3-FLUORO-N'-(7-IODO-2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZIDE", "inchikey": "HORMAWNYKANALI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9FIN3O2/c16-9-4-1-3-8(7-9)14(21)20-19-13-10-5-2-6-11(17)12(10)18-15(13)22/h1-7H,(H,20,21)(H,18,19,22)", "smiles": "Fc1cccc(c1)C(=O)N\\N=C\\2/C(=O)Nc3c(I)cccc23"}, {"compound_id": 3195317, "pref_name": "10-(4-SULFOPHENYL)DECANOIC ACID", "inchikey": "VCKAUONIDRWIGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21)", "smiles": "OS(=O)(=O)c1ccc(CCCCCCCCCC(=O)O)cc1"}, {"compound_id": 3432149, "pref_name": "SID26731827 ", "inchikey": "LUZLRFXIVOXRBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl2N3O2/c18-11-7-4-8-12(19)15(11)13-9-14(24-22-13)17-21-20-16(23-17)10-5-2-1-3-6-10/h1-8,14H,9H2", "smiles": "Clc1cccc(Cl)c1C2=NOC(C2)c3oc(nn3)c4ccccc4"}, {"compound_id": 3245379, "pref_name": "(2-AMINO-6-CYCLOPROPYL-PYRIMIDIN-4-YL)-METHANOL", "inchikey": "SPGFTSNGXQXBSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O/c9-8-10-6(4-12)3-7(11-8)5-1-2-5/h3,5,12H,1-2,4H2,(H2,9,10,11)", "smiles": "Nc1nc(cc(CO)n1)C2CC2"}, {"compound_id": 3454022, "pref_name": "(R)-4-((R)-1-OXO-1-PROPOXYPROPAN-2-YLOXY)PHENYL 2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "ZLLROYGLZPUYAP-IAGOWNOFSA-N", "inchi": "InChI=1S/C26H25Cl2NO7/c1-4-13-32-25(30)16(2)33-19-7-11-22(12-8-19)36-26(31)17(3)34-20-5-9-21(10-6-20)35-24-23(28)14-18(27)15-29-24/h5-12,14-17H,4,13H2,1-3H3/t16-,17-/m1/s1", "smiles": "CCCOC(=O)[C@@H](C)Oc1ccc(OC(=O)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)cc1"}, {"compound_id": 3258068, "pref_name": "1-PROPANOL, 2-METHYL-3-[(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)OXY]-", "inchikey": "YCOHHRPARVZBHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-10(8-15)9-16-12-7-11-5-6-14(12,4)13(11,2)3/h10-12,15H,5-9H2,1-4H3/t10-,11-,12+,14+/m0/s1", "smiles": "CC(CO)COC1CC2CCC1(C)C2(C)C"}, {"compound_id": 3432294, "pref_name": "4-((2-CARBAMOTHIOYLHYDRAZONO)METHYL)-3-METHYL-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "IVUWLNIUNZEXHM-FARCUNLSSA-N", "inchi": "InChI=1S/C5H7N5O2S/c1-3-4(9-12-10(3)11)2-7-8-5(6)13/h2H,1H3,(H3,6,8,13)/b7-2+", "smiles": "Cc1c(\\C=N\\NC(=S)N)no[n+]1[O-]"}, {"compound_id": 3216860, "pref_name": "C13 ALCOHOL, PREDOMINATELY LINEAR 20 EO", "inchikey": "KIENOPDJZMCLKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H108O21/c1-2-3-4-5-6-7-8-9-10-11-12-14-55-16-18-57-20-22-59-24-26-61-28-30-63-32-34-65-36-38-67-40-42-69-44-46-71-48-50-73-52-53-74-51-49-72-47-45-70-43-41-68-39-37-66-35-33-64-31-29-62-27-25-60-23-21-58-19-17-56-15-13-54/h54H,2-53H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3259453, "pref_name": "TETRAHYDROCORTISOL", "inchikey": "AODPIQQILQLWGS-GXBDJPPSSA-N", "inchi": "InChI=1/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3", "smiles": "C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23"}, {"compound_id": 3214032, "pref_name": "N-(2-AMINOETHYL)LAURAMIDE, N-(2-AMINOETHYL) DERIVATIVE", "inchikey": "CACWQNPWKQPNLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35N3O/c1-2-3-4-5-6-7-8-9-10-11-16(20)19(14-12-17)15-13-18/h2-15,17-18H2,1H3", "smiles": "CCCCCCCCCCCC(=O)N(CCN)CCN"}, {"compound_id": 3199714, "pref_name": "3,7,11,15-TETRAMETHYLHEXADEC-1-YN-3-OL", "inchikey": "MULUCORRSAVKOA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h1,17-19,21H,8-16H2,2-6H3", "smiles": "C#CC(O)(C)CCCC(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3195696, "pref_name": "SILPERISONE", "inchikey": "LOCRKLISCBHQPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24FNSi/c1-18(2,13-17-10-4-3-5-11-17)12-14-6-8-15(16)9-7-14/h6-9H,3-5,10-13H2,1-2H3", "smiles": "C[Si](C)(CN1CCCCC1)Cc2ccc(F)cc2"}, {"compound_id": 3258967, "pref_name": "ACROCINONIDE", "inchikey": "JGSKXHVNDZFORI-BREAVPFCSA-N", "inchi": "InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15?,16?,17?,19-,20?,21?,22?,23?,24-/m1/s1", "smiles": "CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC34C)C1C[C@H]5OC(O[C@@]25C(=O)CO)C=C"}, {"compound_id": 3206359, "pref_name": "METHYL 2-(P-AMINOPHENOXY)MYRISTATE", "inchikey": "MXQQOPRYJPRJKH-UHFFFAOYSA-N", "inchi": "InChI=1/C21H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-20(21(23)24-2)25-19-16-14-18(22)15-17-19/h14-17,20H,3-13,22H2,1-2H3", "smiles": "O=C(OC)C(OC1=CC=C(N)C=C1)CCCCCCCCCCCC"}, {"compound_id": 3231619, "pref_name": "ACETAMIDE, N-(2,5-DIETHOXY-4-NITROPHENYL)-N-ETHYL-", "inchikey": "UJTFFMKKJCRDAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O5/c1-5-15(10(4)17)11-8-14(21-7-3)12(16(18)19)9-13(11)20-6-2/h8-9H,5-7H2,1-4H3", "smiles": "CCOc1cc(c(OCC)cc1N(CC)C(=O)C)[N+](=O)[O-]"}, {"compound_id": 3259180, "pref_name": "4,4A,5,6,7,8-HEXAHYDRO-3-METHYLNAPHTHALENE-2(3H)-ONE", "inchikey": "XOJADZURPUVMRO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O/c1-8-6-9-4-2-3-5-10(9)7-11(8)12/h7-9H,2-6H2,1H3", "smiles": "O=C1C=C2CCCCC2CC1C"}, {"compound_id": 3434805, "pref_name": "2-METHOXY-5-METHYL-6-METHOXYMETHYL-P-BENZOQUINON", "inchikey": "DENRMFYMQMGYPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-6-7(5-13-2)10(12)9(14-3)4-8(6)11/h4H,5H2,1-3H3", "smiles": "COCC1=C(C)C(=O)C=C(OC)C1=O"}, {"compound_id": 3234227, "pref_name": "2,16,20,24,25-PENTAHYDROXY-9,10,14-TRIMETHYL-4,9-CYCLO-9,10-SECOCHOLESTA-2,5-DIENE-1,11,22-TRIONE", "inchikey": "FBGLZDYMEULGSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3", "smiles": "CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)CC(C(C)(C)O)O)O)O)C)C"}, {"compound_id": 3434968, "pref_name": "2-[(4-CHLOROPHENOXY)ACETOXY](PHENYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "DBHSFZMPJROTLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClO6P/c1-20(2)13-25-28(23,26-14-20)19(15-6-4-3-5-7-15)27-18(22)12-24-17-10-8-16(21)9-11-17/h3-11,19H,12-14H2,1-2H3", "smiles": "CC1(C)COP(=O)(OC1)C(OC(=O)COc2ccc(Cl)cc2)c3ccccc3"}, {"compound_id": 3201153, "pref_name": "PROPANAMIDE, 3-[(PHENYLMETHYL)AMINO]-", "inchikey": "GGJZFUWYCGSBCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c11-10(13)6-7-12-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H2,11,13)", "smiles": "NC(=O)CCNCc1ccccc1"}, {"compound_id": 3228348, "pref_name": "DISULFIDE, 2,3-DIMETHYLPHENYL 3,4-DIMETHYLPHENYL", "inchikey": "MLRBPQOZJFAPBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-8-9-15(10-13(11)3)17-18-16-7-5-6-12(2)14(16)4/h5-10H,1-4H3", "smiles": "Cc1cccc(SSc2cc(C)c(C)cc2)c1C"}, {"compound_id": 3448586, "pref_name": "2-OXO-6-PHENETHYL-2H-PYRAN-4-YL 3-(4-CHLOROPHENYL)ACRYLATE", "inchikey": "JMRMQCIZJTYXAB-UKTHLTGXSA-N", "inchi": "InChI=1S/C22H17ClO4/c23-18-10-6-17(7-11-18)9-13-21(24)27-20-14-19(26-22(25)15-20)12-8-16-4-2-1-3-5-16/h1-7,9-11,13-15H,8,12H2/b13-9+", "smiles": "Clc1ccc(\\C=C\\C(=O)OC2=CC(=O)OC(=C2)CCc3ccccc3)cc1"}, {"compound_id": 3199168, "pref_name": "BENZAMIDE, 4-METHYL-", "inchikey": "UHBGYFCCKRAEHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)", "smiles": "Cc1ccc(cc1)C(=O)N"}, {"compound_id": 3203697, "pref_name": "DUDP", "inchikey": "QHWZTVCCBMIIKE-SHYZEUOFSA-N", "inchi": "InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1", "smiles": "O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1"}, {"compound_id": 3205111, "pref_name": "MAGNESIUM NICOTINATE", "inchikey": "LBYCWLBCHNSWFE-UHFFFAOYSA-L", "inchi": "InChI=1S/2C6H5NO2.Mg/c2*8-6(9)5-2-1-3-7-4-5;/h2*1-4H,(H,8,9);/q;;+2/p-2", "smiles": "[Mg++].[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1"}, {"compound_id": 3228748, "pref_name": "GRAYANOTOXIN IX", "inchikey": "TZZUXVPBSMLDQC-FTRBOQHKSA-N", "inchi": "InChI=1S/C22H32O5/c1-11-9-21-10-18(25)22(26)16(8-17(24)20(22,4)5)12(2)15(21)7-6-14(11)19(21)27-13(3)23/h9,14-19,24-26H,2,6-8,10H2,1,3-5H3/t14-,15-,16-,17-,18+,19+,21+,22-/m0/s1", "smiles": "CC1=C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3OC(=O)C)O)O"}, {"compound_id": 3208238, "pref_name": "THIAMINE THIAZOLONE", "inchikey": "VXCONGLPCAPYEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4O2S/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)", "smiles": "Cc1c(CCO)sc(=O)n1Cc1c(N)nc(C)nc1"}, {"compound_id": 3430948, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-1-ISOPROPYLCYCLOPENTANECARBOXAMIDE ", "inchikey": "YYRQKVPZQIKPRY-KYPFDINASA-N", "inchi": "InChI=1S/C27H30F6N2O/c1-16(2)25(10-9-21(14-25)35-23-8-7-18-5-3-4-6-22(18)23)24(36)34-15-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h3-6,11-13,16,21,23,35H,7-10,14-15H2,1-2H3,(H,34,36)/t21-,23?,25+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCc3ccccc23)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3221398, "pref_name": "FENALAMIDE", "inchikey": "RMQKPRRJSKFBRU-UHFFFAOYSA-N", "inchi": "InChI=1/C19H30N2O3/c1-5-19(18(23)24-8-4,16-12-10-9-11-13-16)17(22)20-14-15-21(6-2)7-3/h9-13H,5-8,14-15H2,1-4H3,(H,20,22)", "smiles": "O=C(OCC)C(C(=O)NCCN(CC)CC)(C=1C=CC=CC1)CC"}, {"compound_id": 3450674, "pref_name": "RAC-1-(3-CHLOROPHENOXY)BUTAN-2-YL 1-PHENYLETHYLCARBAMATE", "inchikey": "RVJWPYWAHBKUIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClNO3/c1-3-17(13-23-18-11-7-10-16(20)12-18)24-19(22)21-14(2)15-8-5-4-6-9-15/h4-12,14,17H,3,13H2,1-2H3,(H,21,22)", "smiles": "CCC(COc1cccc(Cl)c1)OC(=O)NC(C)c2ccccc2"}, {"compound_id": 3254358, "pref_name": "1,2,9-TRICHLORODIBENZO-P-DIOXIN", "inchikey": "DQLRDBDQLSIOIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O2/c13-6-4-5-9-12(10(6)15)17-11-7(14)2-1-3-8(11)16-9/h1-5H", "smiles": "ClC1=CC=C2OC3=CC=CC(Cl)=C3OC2=C1Cl"}, {"compound_id": 3201585, "pref_name": "ITURELIX", "inchikey": "QRYFGTULTGLGHU-NBERXCRTSA-N", "inchi": "InChI=1S/C82H108ClN17O14/c1-50(2)41-65(76(108)95-64(26-11-12-37-88-51(3)4)82(114)100-40-18-27-70(100)81(113)91-52(5)71(84)103)96-75(107)63(25-10-14-39-90-73(105)60-23-17-36-87-48-60)93-74(106)62(24-9-13-38-89-72(104)59-22-16-35-86-47-59)94-80(112)69(49-101)99-79(111)68(45-56-19-15-34-85-46-56)98-78(110)67(43-54-29-32-61(83)33-30-54)97-77(109)66(92-53(6)102)44-55-28-31-57-20-7-8-21-58(57)42-55/h7-8,15-17,19-23,28-36,42,46-48,50-52,62-70,88,101H,9-14,18,24-27,37-41,43-45,49H2,1-6H3,(H2,84,103)(H,89,104)(H,90,105)(H,91,113)(H,92,102)(H,93,106)(H,94,112)(H,95,108)(H,96,107)(H,97,109)(H,98,110)(H,99,111)/t52-,62+,63-,64+,65+,66-,67-,68-,69+,70+/m1/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1cccnc1)NC(=O)[C@H](CCCCNC(=O)c2cccnc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@H](C)C(N)=O"}, {"compound_id": 3427094, "pref_name": "ETHOXYCARBONYL GROUP", "inchikey": "WBJINCZRORDGAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3", "smiles": "CCOC=O"}, {"compound_id": 3428845, "pref_name": "2-{4-[3-BUTYL-5-(3-METHYLOXYCARBONYLBENZYLSULFANYL)-4H-1,2,4-TRIAZOL-4-YLMETHYL]PHENYLCARBAMOYL}BENZOIC ACID ", "inchikey": "SWQZAQULGGGFKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30N4O5S/c1-3-4-12-26-32-33-30(40-19-21-8-7-9-22(17-21)29(38)39-2)34(26)18-20-13-15-23(16-14-20)31-27(35)24-10-5-6-11-25(24)28(36)37/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,31,35)(H,36,37)", "smiles": "CCCCc1nnc(SCc2cccc(c2)C(=O)OC)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3236927, "pref_name": "4-[4-METHOXY-3-[2-(4-PHENYL-1-PIPERAZINYL)ETHOXY]PHENYL]PYRROLIDIN-2-ONE", "inchikey": "LJIYALDEFRXWMW-UHFFFAOYSA-N", "inchi": "InChI=1/C23H29N3O3/c1-28-21-8-7-18(19-16-23(27)24-17-19)15-22(21)29-14-13-25-9-11-26(12-10-25)20-5-3-2-4-6-20/h2-8,15,19H,9-14,16-17H2,1H3,(H,24,27)", "smiles": "O=C1NCC(C2=CC=C(OC)C(OCCN3CCN(C=4C=CC=CC4)CC3)=C2)C1"}, {"compound_id": 3221452, "pref_name": "PROPANESULFONYL CHLORIDE, CHLORO-", "inchikey": "GPKDGVXBXQTHRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6Cl2O2S/c4-2-1-3-8(5,6)7/h1-3H2", "smiles": "ClCCCS(=O)(=O)Cl"}, {"compound_id": 3203444, "pref_name": "METHYL ISOTHIOCYANATE", "inchikey": "LGDSHSYDSCRFAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3NS/c1-3-2-4/h1H3", "smiles": "CN=C=S"}, {"compound_id": 3436156, "pref_name": "2-(2-CHLOROPHENYL)-7-(MORPHOLINOMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "NCHCZVCZXZZRTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClNO3/c21-17-4-2-1-3-15(17)20-12-18(23)16-6-5-14(11-19(16)25-20)13-22-7-9-24-10-8-22/h1-6,11-12H,7-10,13H2", "smiles": "Clc1ccccc1C2=CC(=O)c3ccc(CN4CCOCC4)cc3O2"}, {"compound_id": 2126221, "pref_name": "CEVIMELINE", "inchikey": "WUTYZMFRCNBCHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3", "smiles": "CC1OC2(CS1)CN1CCC2CC1"}, {"compound_id": 3455178, "pref_name": "2,2-DICHLORO-1,3,3-TRIMETHYLCYCLOPROPANECARBOXYLIC ACID", "inchikey": "QUUCYNZLESHPON-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10Cl2O2/c1-5(2)6(3,4(10)11)7(5,8)9/h1-3H3,(H,10,11)", "smiles": "CC1(C)C(Cl)(Cl)C1(C)C(=O)O"}, {"compound_id": 3450628, "pref_name": "N-(4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL)-3-NITROBENZENESULFONAMIDE", "inchikey": "LURVVWYTBYWSPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F4N2O4S/c14-12-5-4-8(6-11(12)13(15,16)17)18-24(22,23)10-3-1-2-9(7-10)19(20)21/h1-7,18H", "smiles": "[O-][N+](=O)c1cccc(c1)S(=O)(=O)Nc2ccc(F)c(c2)C(F)(F)F"}, {"compound_id": 3238462, "pref_name": "PYRAZINE, [[(2-FURANYLMETHYL)THIO]METHYL]-", "inchikey": "RVAGIRWUMWXFKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2OS/c1-2-10(13-5-1)8-14-7-9-6-11-3-4-12-9/h1-6H,7-8H2", "smiles": "C(SCc1nccnc1)c1ccco1"}, {"compound_id": 3227186, "pref_name": "METHYL 6-CHLORO-6-OXOHEXANOATE", "inchikey": "HDLGIEZOMYJKAK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11ClO3/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3", "smiles": "O=C(Cl)CCCCC(=O)OC"}, {"compound_id": 3443890, "pref_name": "NICOTINIC ACID BENZYLIDENE-HYDRAZIDE", "inchikey": "BAZGGMGNEFKCHN-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H11N3O/c17-13(12-7-4-8-14-10-12)16-15-9-11-5-2-1-3-6-11/h1-10H,(H,16,17)/b15-9+", "smiles": "O=C(N\\N=C\\c1ccccc1)c2cccnc2"}, {"compound_id": 3212449, "pref_name": "PERFLUORONONANE", "inchikey": "UVWPNDVAQBNQBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F20/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)29", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3194271, "pref_name": "3-BROMOBENZALDEHYDE", "inchikey": "SUISZCALMBHJQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrO/c8-7-3-1-2-6(4-7)5-9/h1-5H", "smiles": "Brc1cccc(C=O)c1"}, {"compound_id": 3251001, "pref_name": "AMINOGUANIDINE", "inchikey": "HAMNKKUPIHEESI-UHFFFAOYSA-N", "inchi": "InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)", "smiles": "C(=NN)(N)N"}, {"compound_id": 3442420, "pref_name": "OCT-D-DIBOA", "inchikey": "LFGHSLSPZKYTPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO4/c1-2-3-4-5-6-11-16(19)21-17-13-9-7-8-10-14(13)20-12-15(17)18/h7-10H,2-6,11-12H2,1H3", "smiles": "CCCCCCCC(=O)ON1C(=O)COc2ccccc12"}, {"compound_id": 3232823, "pref_name": "DI(TRIDECYL) THIODIPROPIONATE", "inchikey": "MZHULIWXRDLGRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H62O4S/c1-3-5-7-9-11-13-15-17-19-21-23-27-35-31(33)25-29-37-30-26-32(34)36-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3", "smiles": "CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC"}, {"compound_id": 3256849, "pref_name": "1,2-ETHANEDIAMINE, N,N'-BIS(2-METHYLPHENYL)-", "inchikey": "ZQMPWXFHAUDENN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-13-7-3-5-9-15(13)17-11-12-18-16-10-6-4-8-14(16)2/h3-10,17-18H,11-12H2,1-2H3", "smiles": "Cc1c(NCCNc2c(C)cccc2)cccc1"}, {"compound_id": 3252019, "pref_name": "DIIMIDOTRICARBONIC DIAMIDE", "inchikey": "WNVQBUHCOYRLPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)", "smiles": "NC(=O)NC(=O)NC(=O)N"}, {"compound_id": 3448180, "pref_name": "N-(4-BROMOBENZYL)-4-CHLORO-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "AHCVUOQRVMQJRN-RUDMXATFSA-N", "inchi": "InChI=1S/C16H21BrClNO/c1-12(2)10-19(16(20)9-4-13(3)18)11-14-5-7-15(17)8-6-14/h4-9,12-13H,10-11H2,1-3H3/b9-4+", "smiles": "CC(C)CN(Cc1ccc(Br)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3218511, "pref_name": "DL-MENTHOL", "inchikey": "NOOLISFMXDJSKH-KXUCPTDWSA-N", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1", "smiles": "C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C"}, {"compound_id": 3219873, "pref_name": "1,2-DIHYDRONAPHTHALENE", "inchikey": "KEIFWROAQVVDBN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2", "smiles": "C=1C=CC2=C(C1)C=CCC2"}, {"compound_id": 3199450, "pref_name": "1,5-BIS(3,4-DIMETHOXYPHENYL)PENTA-1,4-DIEN-3-ONE", "inchikey": "BUWQOPHMYRXMLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O5/c1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4/h5-14H,1-4H3", "smiles": "COc1ccc(C=CC(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC"}, {"compound_id": 2318646, "pref_name": "DILEVALOL HYDROCHLORIDE", "inchikey": "WQVZLXWQESQGIF-WJKBNZMCSA-N", "inchi": "InChI=1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24);1H/t13-,18+;/m1./s1", "smiles": "C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1.Cl"}, {"compound_id": 3232890, "pref_name": "2-HYDROXYNEVIRAPINE GLUCURONIDE", "inchikey": "RNMZKTLILDCQOC-KUSYAZKWSA-N", "inchi": "InChI=1S/C21H22N4O8/c1-8-7-11(32-21-15(28)13(26)14(27)16(33-21)20(30)31)23-18-12(8)24-19(29)10-3-2-6-22-17(10)25(18)9-4-5-9/h2-3,6-7,9,13-16,21,26-28H,4-5H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21+/m0/s1", "smiles": "Cc1cc(nc2c1N=C(c1cccnc1N2C1CC1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3433451, "pref_name": "(Z)-3-BENZYL-5-(3-(TRIFLUOROMETHYL)BENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "SWIGUBIHDGIANX-BOPFTXTBSA-N", "inchi": "InChI=1S/C19H13F3O2/c20-19(21,22)16-8-4-7-14(10-16)11-17-12-15(18(23)24-17)9-13-5-2-1-3-6-13/h1-8,10-12H,9H2/b17-11-", "smiles": "FC(F)(F)c1cccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)c1"}, {"compound_id": 3247878, "pref_name": "DIETHYL ACETONYLSUCCINATE", "inchikey": "AAPVOVKOHNCXJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3", "smiles": "CCOC(=O)CC(CC(C)=O)C(=O)OCC"}, {"compound_id": 3220032, "pref_name": "D-GLUCONIC ACID, CYCLIC 4,5-ESTER WITH BORIC ACID, CALCIUM SALT (2:1)", "inchikey": "SSKRIDIHZLFJCG-UHFFFAOYSA-L", "inchi": "InChI=1/2C6H11BO8.Ca/c2*8-1-2-5(15-7(13)14-2)3(9)4(10)6(11)12;/h2*2-5,8-10,13H,1H2,(H,11,12);/q;;+2/p-2", "smiles": "OCC1OB(O)OC1C(O)C(O)C(=O)O[Ca]OC(=O)C(O)C(O)C2OB(O)OC2CO"}, {"compound_id": 3246024, "pref_name": "DISODIUM [(9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRYLENE)BIS[IMINO(3-METHYLPROPANE-1,3-DIYL)]]BIS(BENZENESULPHONATE)", "inchikey": "BJGLTAKAJLZVQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34N2O8S2/c1-23(19-21-43-45(39,40)25-11-5-3-6-12-25)35-29-17-18-30(32-31(29)33(37)27-15-9-10-16-28(27)34(32)38)36-24(2)20-22-44-46(41,42)26-13-7-4-8-14-26/h3-18,23-24,35-36H,19-22H2,1-2H3", "smiles": "[Na+].[Na+].CC(CCO[S](=O)(=O)c1ccccc1)[N-]c2ccc([N-]C(C)CCO[S](=O)(=O)c3ccccc3)c4C(=O)c5ccccc5C(=O)c24"}, {"compound_id": 3436356, "pref_name": "3-(1,3-DIMETHYL-2,4,6-PYRIMIDINETRIONE-5-YL)-5-(4-OXO-4H-1-BENZOPYRAN-3-YL)PYRAZOLINE", "inchikey": "ZUFUUZCVRKIEKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O5/c1-21-16(24)14(17(25)22(2)18(21)26)12-7-11(19-20-12)10-8-27-13-6-4-3-5-9(13)15(10)23/h3-6,8,11,14,19H,7H2,1-2H3", "smiles": "CN1C(=O)C(C2=NNC(C2)C3=COc4ccccc4C3=O)C(=O)N(C)C1=O"}, {"compound_id": 3446679, "pref_name": "2-[2-[1-(4-BROMOPHENYL)ETHYLIDENE]HYDRAZINO]-4-METHYL BENZO-[D]THIAZOLE", "inchikey": "FEGCMLGLNZBTIX-YBFXNURJSA-N", "inchi": "InChI=1S/C16H14BrN3S/c1-10-4-3-5-14-15(10)18-16(21-14)20-19-11(2)12-6-8-13(17)9-7-12/h3-9H,1-2H3,(H,18,20)/b19-11+", "smiles": "C\\C(=N/Nc1nc2c(C)cccc2s1)\\c3ccc(Br)cc3"}, {"compound_id": 3232966, "pref_name": "2-[7-(DIETHYLAMINO)-2-OXO-2H-1-BENZOPYRAN-3-YL]BENZOXAZOLE-5-SULPHONAMIDE", "inchikey": "SDUIURJVOCHJCO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H19N3O5S/c1-3-23(4-2)13-6-5-12-9-15(20(24)28-18(12)10-13)19-22-16-11-14(29(21,25)26)7-8-17(16)27-19/h5-11H,3-4H2,1-2H3,(H2,21,25,26)", "smiles": "O=C1OC2=CC(=CC=C2C=C1C3=NC4=CC(=CC=C4O3)S(=O)(=O)N)N(CC)CC"}, {"compound_id": 3213782, "pref_name": "1-[2-(5-FLUORO-1H-INDOL-3-YL)ETHYL]PIPERIDIN-2-ONE", "inchikey": "PDZUDLSGYIIFCW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17FN2O/c16-12-4-5-14-13(9-12)11(10-17-14)6-8-18-7-2-1-3-15(18)19/h4-5,9-10,17H,1-3,6-8H2", "smiles": "O=C1N(CCC2=CNC=3C=CC(F)=CC32)CCCC1"}, {"compound_id": 3260526, "pref_name": "3-(BROMOACETYL)PYRIDINIUM BROMIDE", "inchikey": "WDTSYONULAZKIE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6BrNO.BrH/c8-4-7(10)6-2-1-3-9-5-6;/h1-3,5H,4H2;1H", "smiles": "[Br-].O=C(C=1C=CC=[NH+]C1)CBr"}, {"compound_id": 3219638, "pref_name": "METHYL 2-[[[3-(4-HYDROXY-4-METHYLPENTYL)-3-CYCLOHEXEN-1-YL]METHYLENE]AMINO]BENZOATE", "inchikey": "SHVPQYKJRHVCDY-UHFFFAOYSA-N", "inchi": "InChI=1/C21H29NO3/c1-21(2,24)13-7-10-16-8-6-9-17(14-16)15-22-19-12-5-4-11-18(19)20(23)25-3/h4-5,8,11-12,15,17,24H,6-7,9-10,13-14H2,1-3H3", "smiles": "O=C(OC)C=1C=CC=CC1N=CC2CC(=CCC2)CCCC(O)(C)C"}, {"compound_id": 3250874, "pref_name": "PROPANE, 2,2-DIBROMO-", "inchikey": "ARITXYXYCOZKMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6Br2/c1-3(2,4)5/h1-2H3", "smiles": "CC(C)(Br)Br"}, {"compound_id": 3258651, "pref_name": "CLAMIDOXIC ACID", "inchikey": "TVQRUKZAWSJVRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2NO4/c16-10-6-5-9(7-11(10)17)15(21)18-12-3-1-2-4-13(12)22-8-14(19)20/h1-7H,8H2,(H,18,21)(H,19,20)", "smiles": "OC(=O)COc1ccccc1NC(=O)c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3452378, "pref_name": "2-(5-(5-(4-CHLORO-2-NITROPHENYL)FURAN-2-YL)-3-(3,4-DIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-4-(4-NITROPHENYL)THIAZOLE", "inchikey": "XIIWMUVNEJCNLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22ClN5O7S/c1-41-28-10-5-18(13-29(28)42-2)22-15-25(27-12-11-26(43-27)21-9-6-19(31)14-24(21)36(39)40)34(33-22)30-32-23(16-44-30)17-3-7-20(8-4-17)35(37)38/h3-14,16,25H,15H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2=NN(C(C2)c3oc(cc3)c4ccc(Cl)cc4[N+](=O)[O-])c5nc(cs5)c6ccc(cc6)[N+](=O)[O-]"}, {"compound_id": 3202574, "pref_name": "BENZENEACETIC ACID, 4-METHOXY-", "inchikey": "NRPFNQUDKRYCNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)", "smiles": "COc1ccc(CC(=O)O)cc1"}, {"compound_id": 2319592, "pref_name": "THYMOQUINONE", "inchikey": "KEQHJBNSCLWCAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3", "smiles": "CC1=CC(=O)C(C(C)C)=CC1=O"}, {"compound_id": 3454025, "pref_name": "3-(1-HYDROXYETHYLIDENE)-5-(4-METHOXYBENZYL)PYRROLIDINE-2,4-DIONE", "inchikey": "XDWQENLNDRICOV-WQLSENKSSA-N", "inchi": "InChI=1S/C14H15NO4/c1-8(16)12-13(17)11(15-14(12)18)7-9-3-5-10(19-2)6-4-9/h3-6,11,16H,7H2,1-2H3,(H,15,18)/b12-8-", "smiles": "COc1ccc(CC2NC(=O)\\C(=C(\\C)/O)\\C2=O)cc1"}, {"compound_id": 3254129, "pref_name": "1-METHYL-\u00df-CARBOLIN-7-OL HYDROCHLORIDE MONOHYDRATE", "inchikey": "INUGWPNCFPOEQX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10N2O.ClH.H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;/h2-6,14-15H,1H3;1H;1H2", "smiles": "O.Cl.Cc1nccc2c3ccc(O)cc3[nH]c12"}, {"compound_id": 3453743, "pref_name": "S-6-CHLORO-5-[4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL]BENZOTHIAZOL-2-YL O-ETHYL CARBONOTHIOATE", "inchikey": "GLKJJVCXLCRGMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClF2N4O3S2/c1-3-24-14(23)26-12-18-8-5-9(7(15)4-10(8)25-12)21-13(22)20(11(16)17)6(2)19-21/h4-5,11H,3H2,1-2H3", "smiles": "CCOC(=O)Sc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(Cl)cc2s1"}, {"compound_id": 3440705, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(3,5-DIBROMOPHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "NNFNDFRSKSTNOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13Br2ClFN3S/c1-10-6-16(11-7-12(21)9-13(22)8-11)28-18(10)20-25-19(26-27(20)2)17-14(23)4-3-5-15(17)24/h3-9H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4cc(Br)cc(Br)c4"}, {"compound_id": 3213840, "pref_name": "1-HYDROXYFLUOREN-9-ONE", "inchikey": "QUUNMPSDKIURJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O2/c14-11-7-3-6-9-8-4-1-2-5-10(8)13(15)12(9)11/h1-7,14H", "smiles": "Oc1c2C(=O)c3c(cccc3)c2ccc1"}, {"compound_id": 3455627, "pref_name": "2-(5-CHLORO-2-FLUORO-4-(TRIFLUOROMETHOXY)PHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "OOXMMYVOSGDYOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H5ClF6N2O2S/c16-6-4-10(9(19)5-11(6)26-15(20,21)22)24-14(25)23-13(27-24)12-7(17)2-1-3-8(12)18/h1-5H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3cc(Cl)c(OC(F)(F)F)cc3F"}, {"compound_id": 3252992, "pref_name": "MARBOFLOXACIN", "inchikey": "BPFYOAJNDMUVBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)", "smiles": "Fc4cc1c2N(/C=C(C1=O)C(=O)O)N(COc2c4N3CCN(C)CC3)C"}, {"compound_id": 3258503, "pref_name": "BICYLO(3.2.1),3-METHYL-4-METHYLEN-OCT-2-EN", "inchikey": "AUDQUDMLUZNYFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-7-5-9-3-4-10(6-9)8(7)2/h5,9-10H,2-4,6H2,1H3", "smiles": "CC1=CC2CCC(C2)C1=C"}, {"compound_id": 3460557, "pref_name": "(Z)-METHYL(3-(3,4,5-TRIMETHOXYSTYRYL)PHENYL)SULFANE", "inchikey": "JWMLBSUBCOWPHT-HJWRWDBZSA-N", "inchi": "InChI=1S/C18H20O3S/c1-19-16-11-14(12-17(20-2)18(16)21-3)9-8-13-6-5-7-15(10-13)22-4/h5-12H,1-4H3/b9-8-", "smiles": "COc1cc(\\C=C/c2cccc(SC)c2)cc(OC)c1OC"}, {"compound_id": 3427642, "pref_name": "(S)-METHYL HEXYL(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)CARBAMATE ", "inchikey": "RCPDEZFBKMZZMJ-HHHXNRCGSA-N", "inchi": "InChI=1S/C30H45N3O4S/c1-4-5-6-13-21-33(30(34)37-3)28-19-23-32(24-20-28)22-18-27(26-14-9-7-10-15-26)25-31(2)38(35,36)29-16-11-8-12-17-29/h7-12,14-17,27-28H,4-6,13,18-25H2,1-3H3/t27-/m1/s1", "smiles": "CCCCCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OC"}, {"compound_id": 3217405, "pref_name": "LIPSTATIN", "inchikey": "JRUFOFIHYXDKPU-FMPAGVTOSA-N", "inchi": "InChI=1S/C29H49NO5/c1-5-8-10-12-13-14-15-16-17-19-24(34-29(33)27(30-22-31)23(4)7-3)21-26-25(28(32)35-26)20-18-11-9-6-2/h13-14,16-17,22-27H,5-12,15,18-21H2,1-4H3,(H,30,31)/b14-13+,17-16+/t23?,24-,25?,26?,27-/m0/s1", "smiles": "CCCCCCC1C(C[C@H](CC=CCC=CCCCCC)OC(=O)[C@@H](NC=O)C(C)CC)OC1=O"}, {"compound_id": 3444588, "pref_name": "N-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)-4-NITROBENZAMIDE", "inchikey": "AYXHNZKIGFNHAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O4/c1-10-8-16(21)19-15-9-12(4-7-14(10)15)18-17(22)11-2-5-13(6-3-11)20(23)24/h2-9H,1H3,(H,18,22)(H,19,21)", "smiles": "CC1=CC(=O)Nc2cc(NC(=O)c3ccc(cc3)[N+](=O)[O-])ccc12"}, {"compound_id": 3441606, "pref_name": "(E)-13-(ETHOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "LNIXTYHVBXBSKM-OBGWFSINSA-N", "inchi": "InChI=1S/C16H30N2O2/c1-2-20-18-15-11-9-7-5-3-4-6-8-10-12-16(19)17-14-13-15/h2-14H2,1H3,(H,17,19)/b18-15+", "smiles": "CCO\\N=C\\1/CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 3206428, "pref_name": "DIETHYL 2,6-DIBROMOHEPTANEDIOATE", "inchikey": "SPJSPERKKWTTBF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18Br2O4/c1-3-16-10(14)8(12)6-5-7-9(13)11(15)17-4-2/h8-9H,3-7H2,1-2H3", "smiles": "O=C(OCC)C(Br)CCCC(Br)C(=O)OCC"}, {"compound_id": 3225554, "pref_name": "8-(ACETYLOXY)-13,15-DIHYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)-20-METHYLACONITAN-14-YL BENZOATE (HYPACONITINE)", "inchikey": "FIDOCHXHMJHKRW-VHQVDBNASA-N", "inchi": "InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1", "smiles": "CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC"}, {"compound_id": 3246695, "pref_name": "[1,3,8,16,18,24-HEXABROMO-2,4,9,10,11,15,17,22,23,25-DECACHLORO-29H,31H-PHTHALOCYANINATO(2-)-N29,N30,N31,N32]COPPER", "inchikey": "JRJLLXQDXANQEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32Br6Cl10N8.Cu/c33-9-1-4(15(39)12(36)20(9)44)28-49-25(1)53-31-7-8(18(42)23(47)14(38)17(7)41)32(56-31)54-26-2-5(16(40)13(37)21(45)10(2)34)29(50-26)55-30-6-3(27(51-28)52-30)11(35)22(46)24(48)19(6)43;/q-2;+2", "smiles": "ClC1=C(Cl)C(Cl)=C(Br)C2=C1C1=NC3=C4C(=C5N=C6/N=C(/N=C7N([Cu]N35)C(=N/C2=N1)C1=C7C(Br)=C(Cl)C(Br)=C1Cl)C1=C6C(Cl)=C(Cl)C(Br)=C1Cl)C(Br)=C(Cl)C(Br)=C4Cl"}, {"compound_id": 3247649, "pref_name": "METHYL DEHYDROABIE- TATE", "inchikey": "PGZCJOPTDHWYES-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1", "smiles": "COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CCc3cc(ccc23)C(C)C"}, {"compound_id": 2321024, "pref_name": "ORNITHINE", "inchikey": "AHLPHDHHMVZTML-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1", "smiles": "NCCC[C@H](N)C(=O)O"}, {"compound_id": 3214890, "pref_name": "2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 5-(2-METHYLPROPYL)-", "inchikey": "CZERPPISCPPWRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O3/c1-4(2)3-5-6(11)9-8(13)10-7(5)12/h4-5H,3H2,1-2H3,(H2,9,10,11,12,13)", "smiles": "CC(C)CC1C(=O)NC(=O)NC1=O"}, {"compound_id": 3252723, "pref_name": "CANAVANINE SULPHATE", "inchikey": "MVIPJKVMOKFIEV-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12N4O3.H2O4S/c6-3(4(10)11)1-2-12-9-5(7)8;1-5(2,3)4/h3H,1-2,6H2,(H,10,11)(H4,7,8,9);(H2,1,2,3,4)", "smiles": "NC(CCONC(=N)N)C(=O)O.OS(=O)(=O)O"}, {"compound_id": 3437521, "pref_name": "5-CHLORO-3-(3-METHYLBUT-2-EN-1-YL)-1,3-BENZOXAZOL-2(3H)-ONE", "inchikey": "JJXBLXMCFQISOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClNO2/c1-8(2)5-6-14-10-7-9(13)3-4-11(10)16-12(14)15/h3-5,7H,6H2,1-2H3", "smiles": "CC(=CCN1C(=O)Oc2ccc(Cl)cc12)C"}, {"compound_id": 3257531, "pref_name": "EGANOPROST", "inchikey": "BDWABOZEWSSNDO-RMMJCHCQSA-N", "inchi": "InChI=1S/C21H34O6/c1-15(22)8-7-9-16(23)12-13-18-17(19(24)14-20(18)25)10-5-3-4-6-11-21(26)27-2/h3,5,12-13,15-18,20,22-23,25H,4,6-11,14H2,1-2H3/b5-3+,13-12+", "smiles": "COC(=O)CCCC=CCC1C(C=CC(O)CCCC(C)O)C(O)CC1=O"}, {"compound_id": 3239215, "pref_name": "TRICYCLODECANEDIMETHANOL DIACRYLATE", "inchikey": "VEBCLRKUSAGCDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O4/c1-3-16(19)21-9-11-5-6-14-15-8-12(18(11)14)7-13(15)10-22-17(20)4-2/h3-4,11-15,18H,1-2,5-10H2", "smiles": "C=CC(=O)OCC1CCC2C3CC(CC3COC(=O)C=C)C12"}, {"compound_id": 3446264, "pref_name": "2-(4-(2-AMINO-6-MESITYLPYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE 5,5-DIOXIDE", "inchikey": "WYCUNOUVXQZEMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H28N6O2S/c1-17-14-18(2)27(19(3)15-17)25-16-24(32-30(31)33-25)21-10-12-22(13-11-21)36-20(4)29-28(34-36)23-8-6-7-9-26(23)39(37,38)35(29)5/h6-16H,1-5H3,(H2,31,32,33)", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)c5cc(nc(N)n5)c6c(C)cc(C)cc6C"}, {"compound_id": 3211597, "pref_name": "TRISODIUM [[4-[[4-[(4-AMINO-7-SULPHONATO-1-NAPHTHYL)AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]PHENYL]AMINO]OXOACETATE", "inchikey": "GGDIRZQYYPQPJE-UHFFFAOYSA-K", "inchi": "InChI=1/C28H20N6O9S2.3Na/c29-23-9-10-25(21-13-17(44(38,39)40)5-7-19(21)23)34-33-24-11-12-26(22-14-18(45(41,42)43)6-8-20(22)24)32-31-16-3-1-15(2-4-16)30-27(35)28(36)37;;;/h1-14H,29H2,(H,30,35)(H,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C(=O)NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N)C=4C=CC(=CC34)S(=O)(=O)[O-])C=5C=CC(=CC25)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3448448, "pref_name": "5-((2-(2-(TERT-BUTYLTHIO)-1-NITROETHYLIDENE)IMIDAZOLIDIN-1-YL)METHYL)-2-CHLOROPYRIDINE", "inchikey": "GUJRMDPQQSKCNY-WYMLVPIESA-N", "inchi": "InChI=1S/C15H21ClN4O2S/c1-15(2,3)23-10-12(20(21)22)14-17-6-7-19(14)9-11-4-5-13(16)18-8-11/h4-5,8,17H,6-7,9-10H2,1-3H3/b14-12+", "smiles": "CC(C)(C)SC\\C(=C/1\\NCCN1Cc2ccc(Cl)nc2)\\[N+](=O)[O-]"}, {"compound_id": 3439476, "pref_name": "5-(3-CHLORO-2-(4-METHOXYPHENYL)-4-OXOAZETIDIN-1-YLAMINO)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "LQGYZXCHJLGLOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN4O5/c1-24-7-4-2-6(3-5-7)10-8(15)13(22)19(10)18-9-11(20)16-14(23)17-12(9)21/h2-5,8-10,18H,1H3,(H2,16,17,20,21,23)", "smiles": "COc1ccc(cc1)C2C(Cl)C(=O)N2NC3C(=O)NC(=O)NC3=O"}, {"compound_id": 3253741, "pref_name": "BENZOIC ACID, 4-BROMO-3,5-DIHYDROXY-", "inchikey": "NUTRHYYFCDEALP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)", "smiles": "OC(=O)c1cc(O)c(Br)c(O)c1"}, {"compound_id": 3429913, "pref_name": "2-(2-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYLIDENE)-1-METHYLHYDRAZINYL)-4,5-DIHYDRO-1H-IMIDAZOLE ", "inchikey": "RJONEYLWTIRFHR-FOKLQQMPSA-N", "inchi": "InChI=1S/C18H18BrClN4O/c1-24(18-21-8-9-22-18)23-11-14-10-15(19)4-7-17(14)25-12-13-2-5-16(20)6-3-13/h2-7,10-11H,8-9,12H2,1H3,(H,21,22)/b23-11+", "smiles": "CN(\\N=C\\c1cc(Br)ccc1OCc2ccc(Cl)cc2)C3=NCCN3"}, {"compound_id": 3257008, "pref_name": "ETHYL 4-HYDROXY-3,5-DIIODOPHENYLACETATE", "inchikey": "OICDFUWSAQEXEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10I2O3/c1-2-15-9(13)5-6-3-7(11)10(14)8(12)4-6/h3-4,14H,2,5H2,1H3", "smiles": "CCOC(=O)Cc1cc(I)c(O)c(I)c1"}, {"compound_id": 3448995, "pref_name": "MOMILACTONE A", "inchikey": "MPHXYQVSOFGNEN-JGHPTVLTSA-N", "inchi": "InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1", "smiles": "C[C@]1(CC[C@@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@]2(C)CCC4=O)C1)C=C"}, {"compound_id": 3262132, "pref_name": "SODIUM 4-[[3-[(4-CHLORO-2-HYDROXYPHENYL)AZO]-2,6-DIHYDROXYPHENYL]AZO]BENZENESULPHONATE", "inchikey": "RSYCCYLBTHTJMH-UHFFFAOYSA-M", "inchi": "InChI=1/C18H13ClN4O6S.Na/c19-10-1-6-13(16(25)9-10)21-22-14-7-8-15(24)17(18(14)26)23-20-11-2-4-12(5-3-11)30(27,28)29;/h1-9,24-26H,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C(O)=CC=C(N=NC3=CC=C(Cl)C=C3O)C2O)C=C1"}, {"compound_id": 3432949, "pref_name": "CARFENTRAZONE-ETHYL", "inchikey": "MLKCGVHIFJBRCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(Cl)Cc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl"}, {"compound_id": 3247593, "pref_name": "2-ETHYLUNDECANOIC ACID", "inchikey": "VZOMLDYIAWPSDV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O2/c1-3-5-6-7-8-9-10-11-12(4-2)13(14)15/h12H,3-11H2,1-2H3,(H,14,15)", "smiles": "O=C(O)C(CC)CCCCCCCCC"}, {"compound_id": 3434733, "pref_name": "CAMELLIASIDE A", "inchikey": "VNLOLXSJMINBIS-XWAGUSETSA-N", "inchi": "InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20-,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1", "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)cc5)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3212015, "pref_name": "NISIN", "inchikey": "NVNLLIYOARQCIX-GSJOZIGCSA-N", "inchi": "InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/b82-27-", "smiles": "CCC(C)C(N)C(=O)NC(=CC)/C(=O)NC1CSCC(NC(=O)C(CC(C)C)NC(=O)C(=C)NC(=O)C(NC1=O)C(C)CC)C(=O)NC2C(C)SCC(NC(=O)CNC(=O)C3CCCN3C2=O)C(=O)NC(CCCCN)C(=O)NC4C(C)SCC(NC(=O)CNC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC4=O)C(=O)NC(CC(N)=O)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC5C(C)SCC6NC(=O)C(NC(=O)C(C)NC5=O)C(C)SCC(NC(=O)C(Cc7[nH]cnc7)NC6=O)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(Cc8[nH]cnc8)C(=O)NC(C(C)C)C(=O)NC(=C)C(=O)NC(CCCCN)C(O)=O"}, {"compound_id": 3456633, "pref_name": "4-METHYL-3-PHENYL-1-(2-(PYRIDIN-2-YL)PROPAN-2-YL)-1H-PYRROL-2(5H)-ONE", "inchikey": "SNOCGQFAWMLQEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O/c1-14-13-21(19(2,3)16-11-7-8-12-20-16)18(22)17(14)15-9-5-4-6-10-15/h4-12H,13H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2ccccn2)c3ccccc3"}, {"compound_id": 3248419, "pref_name": "4-TERT-BUTYLCYCLOHEXYL ISOBUTYRATE", "inchikey": "RMCOAKZBTKDTCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-10(2)13(15)16-12-8-6-11(7-9-12)14(3,4)5/h10-12H,6-9H2,1-5H3/t11-,12-", "smiles": "CC(C)C(=O)OC1CCC(CC1)C(C)(C)C"}, {"compound_id": 3228950, "pref_name": "C15 ALCOHOL, 7 EO, 2 PO", "inchikey": "MVSUGVPUEPIRHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72O10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-43-32-34(2)45-33-35(3)44-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-17-36/h34-36H,4-33H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCOCC(OCC(C)OCCOCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3210818, "pref_name": "1,2,3,4-TETRAHYDRO-6-METHOXYNAPHTHALENE", "inchikey": "SUFDFKRJYKNTFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h6-8H,2-5H2,1H3", "smiles": "COc1ccc2CCCCc2c1"}, {"compound_id": 3257397, "pref_name": "1-PROPANONE, 2-HYDROXY-2-METHYL-1-[4-(1-METHYLETHYL)PHENYL]-", "inchikey": "QPXVRLXJHPTCPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-9(2)10-5-7-11(8-6-10)12(14)13(3,4)15/h5-9,15H,1-4H3", "smiles": "CC(C)c1ccc(cc1)C(=O)C(C)(C)O"}, {"compound_id": 3248494, "pref_name": "4-[[5-(AMINOCARBONYL)-2-METHOXYPHENYL]AZO]-N-(4-CHLORO-2-METHOXYPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "XELAQUCFCFVEEV-UHFFFAOYSA-N", "inchi": "InChI=1/C26H21ClN4O5/c1-35-21-10-7-15(25(28)33)12-20(21)30-31-23-17-6-4-3-5-14(17)11-18(24(23)32)26(34)29-19-9-8-16(27)13-22(19)36-2/h3-13,32H,1-2H3,(H2,28,33)(H,29,34)", "smiles": "O=C(N)C1=CC=C(OC)C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C(Cl)C=C4OC)=C1"}, {"compound_id": 3195628, "pref_name": "EMODIN ANTHRONE", "inchikey": "LAJSXCAVRQXZIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3", "smiles": "CC1=CC2=C(C(O)=C1)C(=O)C1=C(C2)C=C(O)C=C1O"}, {"compound_id": 3434661, "pref_name": "N'-TERT-BUTYL-N'-(2,4-DICHLOROBENZOYL)-2,2,4-TRIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "UVMHEAKKXZQJER-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26Cl2N2O3/c1-13-15(9-10-19-17(13)12-23(5,6)30-19)20(28)26-27(22(2,3)4)21(29)16-8-7-14(24)11-18(16)25/h7-11H,12H2,1-6H3,(H,26,28)", "smiles": "Cc1c2CC(C)(C)Oc2ccc1C(=O)NN(C(=O)c3ccc(Cl)cc3Cl)C(C)(C)C"}, {"compound_id": 2324303, "pref_name": "TECOVIRIMAT", "inchikey": "CSKDFZIMJXRJGH-VWLPUNTISA-N", "inchi": "InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)/t10-,11+,12+,13-,14-,15+", "smiles": "O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1"}, {"compound_id": 3429212, "pref_name": "CONESSINE", "inchikey": "GPLGAQQQNWMVMM-MYAJQUOBSA-N", "inchi": "InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1", "smiles": "C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C"}, {"compound_id": 3249821, "pref_name": "TETRAFLUOROSUCCINYL CHLORIDE", "inchikey": "XCSFZFHJQXODPO-UHFFFAOYSA-N", "inchi": "InChI=1/C4Cl2F4O2/c5-1(11)3(7,8)4(9,10)2(6)12", "smiles": "O=C(Cl)C(F)(F)C(F)(F)C(=O)Cl"}, {"compound_id": 3233687, "pref_name": "1-(PERFLUORO-7-METHYLOCTYL)-4,7,10-TRIOXATETRADECAN-2-OL", "inchikey": "AGXPCTAFKVXMEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23F19O4/c1-2-3-4-41-5-6-42-7-8-43-10-11(40)9-12(21,22)14(24,25)16(28,29)18(32,33)17(30,31)15(26,27)13(23,19(34,35)36)20(37,38)39/h11,40H,2-10H2,1H3", "smiles": "C(OCCOCCOCCCC)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3253145, "pref_name": "(3-CHLOROPROPYL)TRIPROPOXYSILANE", "inchikey": "PLXLQGPXPXIVKM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27ClO3Si/c1-4-9-14-17(12-7-8-13,15-10-5-2)16-11-6-3/h4-12H2,1-3H3", "smiles": "ClCCC[Si](OCCC)(OCCC)OCCC"}, {"compound_id": 3244400, "pref_name": "C12 ALKYL POLYGLYCOSIDE, BRANCHED A", "inchikey": "WMRXISXHOLWJFX-KIJWCHNMSA-N", "inchi": "InChI=1S/C18H36O6/c1-3-4-5-6-7-8-9-10-11-13(2)23-18-17(22)16(21)15(20)14(12-19)24-18/h13-22H,3-12H2,1-2H3/t13?,14-,15-,16+,17-,18?/m1/s1", "smiles": "O(C(CCCCCCCCCC)C)C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO"}, {"compound_id": 3260179, "pref_name": "CM 30366", "inchikey": "QZJVZCILBBFPJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O2/c1-13-12-16(14-2-4-15(22)5-3-14)19-20-17(13)18-6-7-21-8-10-23-11-9-21/h2-5,12,17-18H,6-11H2,1H3", "smiles": "CC1=CC(NN=C1NCCN2CCOCC2)=C3C=CC(=O)C=C3"}, {"compound_id": 3459958, "pref_name": "N-(4-(N-((4-OXO-3-PHENYL-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "HEZJNTHQMGFIDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N4O4S/c1-16(28)25-17-11-13-19(14-12-17)32(30,31)24-15-22-26-21-10-6-5-9-20(21)23(29)27(22)18-7-3-2-4-8-18/h2-14,24H,15H2,1H3,(H,25,28)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccccc4"}, {"compound_id": 3220885, "pref_name": "SODIUM N-(2,6-DIMETHOXY-4-PYRIMIDINYL)SULPHANILAMIDATE", "inchikey": "KMFINCIBLZDXDT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8N3O2.C6H6NO2S.Na/c1-10-5-3-4(7)8-6(9-5)11-2;7-5-1-3-6(4-2-5)10(8)9;/h3H,1-2H3,(H-,7,8,9);1-4H,7H2;/q-1;;/rC12H14N4NaO4S/c1-20-11-7-10(14-12(15-11)21-2)16-17-22(18,19)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/q-1", "smiles": "COc1cc(N[Na]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1"}, {"compound_id": 3209095, "pref_name": "9,10-ANTHRACENEDIONE, 2,3-DICHLORO-1,4-BIS(METHYLAMINO)-", "inchikey": "HBXFQISVGNEFQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2O2/c1-19-13-9-10(14(20-2)12(18)11(13)17)16(22)8-6-4-3-5-7(8)15(9)21/h3-6,19-20H,1-2H3", "smiles": "CNc1c(Cl)c(Cl)c(NC)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3455360, "pref_name": "2-CHLORO-N-(2-METHOXYETHYL)-N-(2-METHYL-1-(NAPHTHALEN-1-YL)PROP-1-ENYL)ACETAMIDE", "inchikey": "ZQIZWJVHBPSIID-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClNO2/c1-14(2)19(21(11-12-23-3)18(22)13-20)17-10-6-8-15-7-4-5-9-16(15)17/h4-10H,11-13H2,1-3H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1cccc2ccccc12"}, {"compound_id": 3446426, "pref_name": "4,4'-(7-CHLORO-1,8-NAPHTHYRIDINE-2,4-DIYL)DIMORPHOLINE", "inchikey": "SRXHZWBWYXKFQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN4O2/c17-14-2-1-12-13(20-3-7-22-8-4-20)11-15(19-16(12)18-14)21-5-9-23-10-6-21/h1-2,11H,3-10H2", "smiles": "Clc1ccc2c(cc(nc2n1)N3CCOCC3)N4CCOCC4"}, {"compound_id": 3193937, "pref_name": "DISODIUM 5-[[4'-[(1-AMINO-4-SULPHONATO-2-NAPHTHYL)AZO][1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "RBOUZBUAZMPIJV-UHFFFAOYSA-L", "inchi": "InChI=1/C29H21N5O6S.2Na/c30-28-23-4-2-1-3-22(23)27(41(38,39)40)16-25(28)34-32-20-11-7-18(8-12-20)17-5-9-19(10-6-17)31-33-21-13-14-26(35)24(15-21)29(36)37;;/h1-16,35H,30H2,(H,36,37)(H,38,39,40);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC=4C=C(C=5C=CC=CC5C4N)S(=O)(=O)[O-])C=C3)=CC=C1O"}, {"compound_id": 2126921, "pref_name": "HSD-016", "inchikey": "ZWASRJHIEFYJGL-BFUOFWGJSA-N", "inchi": "InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3/t13-,19-/m1/s1", "smiles": "C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](C)(O)C(F)(F)F)c1"}, {"compound_id": 3447648, "pref_name": "CLERODENDRIN E", "inchikey": "ZUSMZSMVDGGWAL-OMCXBQDZSA-N", "inchi": "InChI=1S/C30H40O12/c1-15-10-23(39-17(3)32)29(13-37-16(2)31)21(28(15,7)22-11-19-8-9-36-25(19)40-22)12-20(34)24(30(29)14-38-30)41-26(35)27(5,6)42-18(4)33/h8-10,19-25,34H,11-14H2,1-7H3/t19-,20-,21-,22+,23+,24+,25+,28+,29+,30-/m1/s1", "smiles": "CC(=O)OC[C@@]12[C@@H](OC(=O)C)C=C(C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1C[C@@H](O)[C@H](OC(=O)C(C)(C)OC(=O)C)[C@]25CO5"}, {"compound_id": 3434632, "pref_name": "(2R,3R,4R,5R)-2-(ACETOXYMETHYL)-5-(3-(P-TOLYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-3,4-DIYL DIACETATE", "inchikey": "UAJSPEKYTIYDPW-NCXUSEDFSA-N", "inchi": "InChI=1S/C20H23N3O9Se/c1-11-5-7-15(8-6-11)33(27,28)20-21-10-23(22-20)19-18(31-14(4)26)17(30-13(3)25)16(32-19)9-29-12(2)24/h5-8,10,16-19H,9H2,1-4H3/t16-,17-,18-,19-/m1/s1", "smiles": "CC(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H]1OC(=O)C)n2cnc(n2)[Se](=O)(=O)c3ccc(C)cc3"}, {"compound_id": 3214063, "pref_name": "[3,16A-DIHYDROXYESTRA-1,3,5(10)-TRIEN-17\u00df-YL](METHYL)AMMONIUM HYDROGEN MALEATE", "inchikey": "UDCGSEPMGRJOAG-IQQQYFTASA-M", "inchi": "InChI=1/C19H27NO2.C4H4O4/c1-19-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)16(19)10-17(22)18(19)20-2;5-3(6)1-2-4(7)8/h4,6,9,14-18,20-22H,3,5,7-8,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-1", "smiles": "O=C([O-])C=CC(=O)[O-].OC1=CC=C2C(=C1)CCC3C2CCC4(C)C3CC(O)C4[NH2+]C"}, {"compound_id": 3440262, "pref_name": "2-(DICHLOROMETHYL)-1,3-DIOXOCANE", "inchikey": "MRKOFRSPZNIRKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12Cl2O2/c8-6(9)7-10-4-2-1-3-5-11-7/h6-7H,1-5H2", "smiles": "ClC(Cl)C1OCCCCCO1"}, {"compound_id": 3243861, "pref_name": "2,4-DIMETHYLCYCLOHEXANONE", "inchikey": "SWILKIQCGDTBQV-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H14O/c1-6-3-4-8(9)7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1", "smiles": "CC1CCC(=O)C(C)C1"}, {"compound_id": 3237975, "pref_name": "2,4-DIHYDRO-4-[(2-HYDROXY-5-NITROPHENYL)AZO]-5-METHYL-2-PHENYL-32,4-DIHYDRO-4-[(2-HYDROXY-5-NITROPHENYL)AZO]-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE CHROMIUM COMPLEX", "inchikey": "QMUVQGOEGDZOBD-IVYOCVIQSA-M", "inchi": "InChI=1S/2C16H12N5O4.Cr/c2*1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;/h2*2-9,22H,1H3;/q2*-1;+3/p-1/b2*18-17+;", "smiles": "[H+].[Cr+3].CC1=NN(C(=O)[C-]1N=NC1=CC(=CC=C1[O-])[N+]([O-])=O)C1=CC=CC=C1.CC1=NN(C(=O)[C-]1N=NC1=CC(=CC=C1[O-])[N+]([O-])=O)C1=CC=CC=C1"}, {"compound_id": 3222311, "pref_name": "PRINOXODAN", "inchikey": "IEPUTLSHGPCZOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O2/c1-17-7-9-6-8(2-3-10(9)14-13(17)19)11-4-5-12(18)16-15-11/h2-3,6,11H,4-5,7H2,1H3,(H,14,19)", "smiles": "CN1Cc2cc(ccc2NC1=O)C3=NNC(=O)CC3"}, {"compound_id": 3217871, "pref_name": "1-(2-HYDROXY-6-METHOXYPHENYL)ETHAN-1-ONE", "inchikey": "UENLHUMCIOWYQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-6(10)9-7(11)4-3-5-8(9)12-2/h3-5,11H,1-2H3", "smiles": "COc1cccc(O)c1C(=O)C"}, {"compound_id": 3430792, "pref_name": "5-METHYL-2-(2-NITROPHENYL)BENZO[D]OXAZOLE", "inchikey": "KJMNQEXVUNOESP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O3/c1-9-6-7-13-11(8-9)15-14(19-13)10-4-2-3-5-12(10)16(17)18/h2-8H,1H3", "smiles": "Cc1ccc2oc(nc2c1)c3ccccc3[N+](=O)[O-]"}, {"compound_id": 3458754, "pref_name": "3-METHYL-5-(4-CHLOROPHENYL)-2-(3,4,5-TRIMETHOXYPHENYL)-PYRIMIDO[4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "WNCUPVFJXOSBIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22ClN3O4/c1-15-29-25-23(27(32)31(15)18-13-21(33-2)26(35-4)22(14-18)34-3)19-7-5-6-8-20(19)30-24(25)16-9-11-17(28)12-10-16/h5-14H,1-4H3", "smiles": "COc1cc(cc(OC)c1OC)N2C(=Nc3c(nc4ccccc4c3C2=O)c5ccc(Cl)cc5)C"}, {"compound_id": 3431081, "pref_name": "4-(6-((1S,3S)-3-HYDROXYCYCLOHEXYLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE ", "inchikey": "JOSUNNCSNPYZMH-HOTGVXAUSA-N", "inchi": "InChI=1S/C19H19N5O/c20-11-13-4-6-14(7-5-13)17-12-21-19-9-8-18(23-24(17)19)22-15-2-1-3-16(25)10-15/h4-9,12,15-16,25H,1-3,10H2,(H,22,23)/t15-,16-/m0/s1", "smiles": "O[C@H]1CCC[C@@H](C1)Nc2ccc3ncc(c4ccc(cc4)C#N)n3n2"}, {"compound_id": 3228061, "pref_name": "4-TERT-BUTYL-O-THIOCRESOL", "inchikey": "DUZJXKYBSMFDIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3", "smiles": "CC1=C(S)C=CC(=C1)C(C)(C)C"}, {"compound_id": 3193198, "pref_name": "(R)-ETHYL PIPERIDINE-3-CARBOXYLATE", "inchikey": "XIWBSOUNZWSFKU-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3/t7-/m1/s1", "smiles": "CCOC(=O)[C@@H]1CCCNC1"}, {"compound_id": 3241402, "pref_name": "BISBENZIMIDAZO[2,1-B:1',2'-J]BENZO[LMN][3,8]PHENANTHROLINE-6,9-DIONE", "inchikey": "YMEPVPIIHONYLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H12N4O2/c31-25-15-11-12-16-22-14(24-28-18-6-2-4-8-20(18)30(24)26(16)32)10-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25/h1-12H", "smiles": "O=c1n2c3c(cccc3)nc2c2ccc3c4nc5c(cccc5)n4c(=O)c4ccc1c2c34"}, {"compound_id": 3460791, "pref_name": "4-AMINO-2-[4-AMINO-5-MERCAPTO-4H-[1,2,4]TRIAZOL-3-YL)-PHENYL]-5-METHYL-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE", "inchikey": "NRKNHBVSLOSHOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N8OS/c1-6-16-19(11(20)17(6)12)8-4-2-7(3-5-8)9-14-15-10(21)18(9)13/h2-5H,12-13H2,1H3,(H,15,21)", "smiles": "CC1=NN(C(=O)N1N)c2ccc(cc2)c3nnc(S)n3N"}, {"compound_id": 3248283, "pref_name": "(E)-3-[3-(TRIFLUOROMETHYL)PHENYL]ACRYLONITRILE", "inchikey": "AQKTWIMZLCJHDR-DUXPYHPUSA-N", "inchi": "InChI=1/C10H6F3N/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1-5,7H", "smiles": "N#CC=CC1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 3249102, "pref_name": "4-[(4-NITROPHENYL)AZO]BENZENE-1,3-DIAMINE", "inchikey": "RBTJRVXVFMHGPM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11N5O2/c13-8-1-6-12(11(14)7-8)16-15-9-2-4-10(5-3-9)17(18)19/h1-7H,13-14H2", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1"}, {"compound_id": 2320120, "pref_name": "PROPYL GALLATE", "inchikey": "ZTHYODDOHIVTJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3", "smiles": "CCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3203482, "pref_name": "4,6,6-TRIMETHYLHEPTAN-2-ONE", "inchikey": "HSCMOVWILATROF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-8(6-9(2)11)7-10(3,4)5/h8H,6-7H2,1-5H3", "smiles": "O=C(C)CC(C)CC(C)(C)C"}, {"compound_id": 3444664, "pref_name": "8-METHYL-2H-PYRIDO[1,2-A]PYRIMIDINE-2,4(3H)-DIONE", "inchikey": "YZEPPXWJRMSDLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O2/c1-6-2-3-11-7(4-6)10-8(12)5-9(11)13/h2-4H,5H2,1H3", "smiles": "CC1=CC2=NC(=O)CC(=O)N2C=C1"}, {"compound_id": 3450914, "pref_name": "6-(4''-CHLOROPHENYL)-4-(4'-METHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "WVBDEDDFIYDBGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2OS/c1-21-14-8-4-12(5-9-14)16-10-15(19-17(22)20-16)11-2-6-13(18)7-3-11/h2-10,16H,1H3,(H2,19,20,22)", "smiles": "COc1ccc(cc1)C2NC(=S)NC(=C2)c3ccc(Cl)cc3"}, {"compound_id": 3432295, "pref_name": "3-(CHLOROMETHYL)-4-PHENYL-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "NREYEXWRWAMJMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClN2O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "[O-][n+]1onc(c1CCl)c2ccccc2"}, {"compound_id": 3451060, "pref_name": "(1S,2R,3S,6S,7S,9S,10R,11S,12R,13R,15R)-2,6,9,11-TETRAHYDROXY-13-(HYDROXYAMINO)-3,7,10-TRIMETHYL-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "XMEBJEJAIQGDMF-OGSBWILQSA-N", "inchi": "InChI=1S/C25H36N2O9/c1-12(2)23(32)18(34-16(29)14-7-6-10-26-14)25(27-33)19(4)11-22(31)20(23,5)17(35-25)24(36-22)15(28)13(3)8-9-21(19,24)30/h6-7,10,12-13,15,17-18,26-28,30-33H,8-9,11H2,1-5H3/t13-,15+,17+,18+,19-,20-,21-,22-,23+,24-,25-/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(NO)O[C@@H]4[C@@]1(C)[C@]5(O)C[C@@]3(C)[C@@]6(O)CC[C@H](C)[C@@H](O)[C@]46O5"}, {"compound_id": 3218745, "pref_name": "3,4-DIMETHOXYPHENETHYL ALCOHOL", "inchikey": "SRQAJMUHZROVHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7,11H,5-6H2,1-2H3", "smiles": "COc1c(OC)cc(CCO)cc1"}, {"compound_id": 3208042, "pref_name": "CAMPHENE HYDRATE", "inchikey": "PXRCIOIWVGAZEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)7-4-5-8(6-7)10(9,3)11/h7-8,11H,4-6H2,1-3H3", "smiles": "CC1(C)C2CCC(C2)C1(C)O"}, {"compound_id": 3230702, "pref_name": "ETHYL 2-HYDROXYCYCLOHEXANEPROPIONATE", "inchikey": "CEAWEXPAEZFKNK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O3/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h9-10,12H,2-8H2,1H3", "smiles": "O=C(OCC)CCC1CCCCC1O"}, {"compound_id": 3229896, "pref_name": "HEXABROMOCYCLOHEXANE", "inchikey": "IKJAQRZWKCSNLT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6Br6/c7-4(8)2-1-3-5(9,10)6(4,11)12/h1-3H2", "smiles": "BrC1(Br)CCCC(Br)(Br)C1(Br)Br"}, {"compound_id": 3204764, "pref_name": "2-CARBOXYPHENYL 2-(ACETYLOXY)BENZOATE", "inchikey": "DDSFKIFGAPZBSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19)", "smiles": "CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2C(=O)O"}, {"compound_id": 3449356, "pref_name": "1-(3,4-DICHLOROPHENYL)-3-METHYL-6-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4(5H)-THIONE", "inchikey": "GOTXGIOKKRQIBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2F3N4S/c1-5-9-10(19-12(13(16,17)18)20-11(9)23)22(21-5)6-2-3-7(14)8(15)4-6/h2-4H,1H3,(H,19,20,23)", "smiles": "Cc1nn(c2N=C(NC(=S)c12)C(F)(F)F)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3227528, "pref_name": "SODIUM CHLOROTOLUENESULPHONATE", "inchikey": "XUTJWHZMQWTUGR-UHFFFAOYSA-M", "inchi": "InChI=1/C7H7ClO3S.Na/c1-5-3-2-4-6(8)7(5)12(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C(Cl)=CC=CC1C"}, {"compound_id": 3231912, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-PROPAN-2-YLOXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ZCIAYIYCMGRNQL-UBQDNYDRSA-N", "inchi": "InChI=1S/C9H16O7/c1-3(2)15-9-6(12)4(10)5(11)7(16-9)8(13)14/h3-7,9-12H,1-2H3,(H,13,14)/t4-,5-,6+,7-,9?/m0/s1", "smiles": "CC(C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3458393, "pref_name": "(E)-N'-(4-(DIMETHYLAMINO)BENZYLIDENE)-2-(2-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)THIAZOL-4-YL)ACETOHYDRAZIDE", "inchikey": "MUESLDZSZOZVGG-VTNSRFBWSA-N", "inchi": "InChI=1S/C29H28F2N6OS/c1-36(2)22-13-11-19(12-14-22)17-32-34-27(38)15-21-18-39-29(33-21)37-26(28-23(30)9-6-10-24(28)31)16-25(35-37)20-7-4-3-5-8-20/h3-14,17,21,26H,15-16,18H2,1-2H3,(H,34,38)/b32-17+", "smiles": "CN(C)c1ccc(\\C=N\\NC(=O)CC2CSC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5)cc1"}, {"compound_id": 3449497, "pref_name": "(S)-1-(4-BROMOPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "UGHPRDHLTTXFHF-NSHDSACASA-N", "inchi": "InChI=1S/C15H15BrN2O/c1-11(12-5-3-2-4-6-12)17-15(19)18-14-9-7-13(16)8-10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccc(Br)cc1)c2ccccc2"}, {"compound_id": 3237235, "pref_name": "ENEFEXINE", "inchikey": "NDPOGPAZKKPOPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N/c1-2-11-3-5-12(6-4-11)13-7-9-14-10-8-13/h3-6,13-14H,2,7-10H2,1H3", "smiles": "CCc1ccc(cc1)C2CCNCC2"}, {"compound_id": 3194509, "pref_name": "ATENOLOL MET 6 - 264", "inchikey": "SXJUENPYXDHTLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,16H,7-9H2,1-2H3,(H2,15,18)", "smiles": "O(c1ccc(CC(N)=O)cc1)CC(CNC(C)C)=O"}, {"compound_id": 3448064, "pref_name": "2-(4-HYDROXYPHENYL)-8-(3-METHYLBUT-2-ENYL)CHROMAN-4-ONE", "inchikey": "NHNFQWGJJHAUGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O3/c1-13(2)6-7-15-4-3-5-17-18(22)12-19(23-20(15)17)14-8-10-16(21)11-9-14/h3-6,8-11,19,21H,7,12H2,1-2H3", "smiles": "CC(=CCc1cccc2C(=O)CC(Oc12)c3ccc(O)cc3)C"}, {"compound_id": 2124652, "pref_name": "METHYPRYLON", "inchikey": "SIDLZWOQUZRBRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)", "smiles": "CCC1(CC)C(=O)NCC(C)C1=O"}, {"compound_id": 3197983, "pref_name": "2-(2-BROMOPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "LXTOVESBFFREMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9BrN2O/c15-12-9-5-4-8-11(12)14-17-16-13(18-14)10-6-2-1-3-7-10/h1-9H", "smiles": "Brc1c(cccc1)c1nnc(o1)c1ccccc1"}, {"compound_id": 3242094, "pref_name": "PHENYL 1-HYDROXY-2-NAPHTHOATE", "inchikey": "QHDYIMWKSCJTIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O3/c18-16-14-9-5-4-6-12(14)10-11-15(16)17(19)20-13-7-2-1-3-8-13/h1-11,18H", "smiles": "Oc1c2ccccc2ccc1C(=O)Oc1ccccc1"}, {"compound_id": 2324955, "pref_name": "TILPISERTIB", "inchikey": "VFGSKBLZRDRHOI-ZAGPDIDGSA-N", "inchi": "InChI=1S/C33H33ClN8O/c1-32(2,3)18-37-28-20(15-35)16-36-29-25(28)10-21(11-26(29)34)38-30(27-17-42(40-39-27)33-12-19(13-33)14-33)23-6-5-7-24-22(23)8-9-41(4)31(24)43/h5-11,16-17,19,30,38H,12-14,18H2,1-4H3,(H,36,37)/t19?,30-,33?/m0/s1", "smiles": "Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C45CC(C4)C5)nn3)cccc2c1=O"}, {"compound_id": 3262185, "pref_name": "PERCHLOROPHENYL N-(BENZYLOXYCARBONYL)-L-ISOLEUCINATE", "inchikey": "PPNLLOVLDBYAFE-BTDLBPIBSA-N", "inchi": "InChI=1S/C20H18Cl5NO4/c1-3-10(2)17(26-20(28)29-9-11-7-5-4-6-8-11)19(27)30-18-15(24)13(22)12(21)14(23)16(18)25/h4-8,10,17H,3,9H2,1-2H3,(H,26,28)/t10-,17-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3209642, "pref_name": "TRIS(4-CHLOROPHENYL)PHOSPHINE", "inchikey": "IQKSLJOIKWOGIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl3P/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H", "smiles": "Clc1ccc(cc1)P(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3226194, "pref_name": "3-METHYL-1-(4-METHYLPHENYL)-1H-PYRAZOL-5-OL", "inchikey": "YAVQZXBVUORYNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12-13/h3-7,12H,1-2H3", "smiles": "CC1=CC(=O)N(N1)c2ccc(C)cc2"}, {"compound_id": 2123755, "pref_name": "DOXERCALCIFEROL", "inchikey": "HKXBNHCUPKIYDM-CGMHZMFXSA-N", "inchi": "InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O"}, {"compound_id": 3207377, "pref_name": "AMMONIUM IRON(3+) HEXAKIS(CYANO-C)FERRATE(4-)", "inchikey": "ILZWGESBVHGTRX-UHFFFAOYSA-O", "inchi": "InChI=1S/6CN.2Fe.H3N/c6*1-2;;;/h;;;;;;;;1H3/q6*-1;+2;+3;/p+1", "smiles": "[NH4+].[Fe++].[Fe+3].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N"}, {"compound_id": 3208522, "pref_name": "ISOBUTYL ISOTHIOCYANATE", "inchikey": "NSDDRJXKROCWRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3", "smiles": "CC(C)CN=C=S"}, {"compound_id": 3209788, "pref_name": "TETRABUTYLTIN", "inchikey": "AFCAKJKUYFLYFK-UHFFFAOYSA-N", "inchi": "InChI=1/4C4H9.Sn/c4*1-3-4-2;/h4*1,3-4H2,2H3;/rC16H36Sn/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3", "smiles": "CCCC[Sn](CCCC)(CCCC)CCCC"}, {"compound_id": 3217153, "pref_name": "2',3'-DIHYDRO-3',3'-DIMETHYLSPIRO(CYCLOHEXANE-1,1'-(1H)INDENE)-5'-OL", "inchikey": "FVHTZOXYTGZSNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O/c1-15(2)11-16(8-4-3-5-9-16)13-7-6-12(17)10-14(13)15/h6-7,10,17H,3-5,8-9,11H2,1-2H3", "smiles": "CC1(C)CC2(CCCCC2)c2c1cc(O)cc2"}, {"compound_id": 3123070, "pref_name": "AVX-001", "inchikey": "RBPYIYOPSGHFQG-IIFHDYRKSA-N", "inchi": "InChI=1S/C21H29F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,17-16+", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/CSCC(=O)C(F)(F)F"}, {"compound_id": 3194196, "pref_name": "BENZYLDIPHENYLAMINE", "inchikey": "FKJARBPQBIATJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2", "smiles": "C(N(c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3226389, "pref_name": "[[5-(ACETYLAMINO)-4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-2-ETHOXYPHENYL]IMINO]DIETHYLENE DIBUTYRATE", "inchikey": "FQQJSWWSKXXZAV-UHFFFAOYSA-N", "inchi": "InChI=1/C20H19BrN6O6.2C4H8O2/c1-5-25(6-2)17-10-15(22-12(4)28)16(11-19(17)33-7-3)23-24-20-14(21)8-13(26(29)30)9-18(20)27(31)32;2*1-2-3-4(5)6/h5-6,8-11H,1-2,7H2,3-4H3,(H,22,28);2*2-3H2,1H3,(H,5,6)", "smiles": "O=C(O)CCC.O=C(O)CCC.O=C(NC=1C=C(C(OCC)=CC1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(C=C)C=C)C"}, {"compound_id": 3260291, "pref_name": "2-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)-2-METHYLPROP-1-ENYL]-3-(3-SULPHONATOBUTYL)BENZOTHIAZOLIUM", "inchikey": "HHGWLRNRKVHQRS-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26N2O3S3/c1-4-25-19-9-5-7-11-21(19)30-23(25)15-17(2)16-24-26(14-13-18(3)32(27,28)29)20-10-6-8-12-22(20)31-24/h5-12,15-16,18H,4,13-14H2,1-3H3", "smiles": "O=S(=O)([O-])C(C)CC[N+]1=C(SC=2C=CC=CC21)C=C(C=C3SC=4C=CC=CC4N3CC)C"}, {"compound_id": 3196512, "pref_name": "DIMETHYLTETRADECYL[3-(TRIMETHOXYSILYL)PROPYL]AMMONIUM CHLORIDE", "inchikey": "PHDAZHGCTGTQAS-UHFFFAOYSA-M", "inchi": "InChI=1/C22H50NO3Si.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2,3)21-19-22-27(24-4,25-5)26-6;/h7-22H2,1-6H3;1H/q+1;/p-1", "smiles": "[Cl-].O(C)[Si](OC)(OC)CCC[N+](C)(C)CCCCCCCCCCCCCC"}, {"compound_id": 3220343, "pref_name": "PERFLISOBUTANE", "inchikey": "COQIQRBKEGPRSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F10/c5-1(2(6,7)8,3(9,10)11)4(12,13)14", "smiles": "FC(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3198682, "pref_name": "MAGNESIUM HYDROXIDE", "inchikey": "VTHJTEIRLNZDEV-UHFFFAOYSA-L", "inchi": "InChI=1S/Mg.2H2O/h;2*1H2/q+2;;/p-2", "smiles": "[OH-].[OH-].[Mg++]"}, {"compound_id": 3434437, "pref_name": "CARABRYL 3-(3,4-DIMETHOXYPHENYL)ACRYLATE", "inchikey": "SWCQLWBYOHFJPO-HTDGKHSHSA-N", "inchi": "InChI=1S/C26H32O6/c1-15(31-24(27)11-8-17-7-10-21(29-4)22(12-17)30-5)6-9-19-20-13-18-16(2)25(28)32-23(18)14-26(19,20)3/h7-8,10-12,15,18-20,23H,2,6,9,13-14H2,1,3-5H3/b11-8+/t15?,18-,19?,20+,23-,26-/m1/s1", "smiles": "COc1ccc(\\C=C\\C(=O)OC(C)CCC2[C@@H]3C[C@H]4[C@@H](C[C@]23C)OC(=O)C4=C)cc1OC"}, {"compound_id": 3244170, "pref_name": "O-BENZYL-D-ALANINE TOLUENE-P-SULPHONATE", "inchikey": "NWOPHJSSBMABBD-DDWIOCJRSA-N", "inchi": "InChI=1/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)", "smiles": "C[C@@H](N)C(=O)OCc1ccccc1.Cc2ccc(cc2)S(=O)(=O)O"}, {"compound_id": 3208821, "pref_name": "ETHYL 2-ACETYL-3-METHYLBUTYRATE", "inchikey": "DMIFFKCVURTPTG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3", "smiles": "O=C(OCC)C(C(=O)C)C(C)C"}, {"compound_id": 3256450, "pref_name": "CIS-PROPENYLPHOSPHONIC ACID", "inchikey": "XWCIXXXLOAAWPU-IHWYPQMZSA-N", "inchi": "InChI=1S/C3H7O3P/c1-2-3-7(4,5)6/h2-3H,1H3,(H2,4,5,6)/b3-2-", "smiles": "CC=C/P(O)(O)=O"}, {"compound_id": 3434915, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[3,5-(DITRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "JYIDYLGNSPZNIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F6IN2O4S/c1-19(2,10-35(3,33)34)30-18(32)16-14(5-4-6-15(16)28)17(31)29-13-8-11(20(22,23)24)7-12(9-13)21(25,26)27/h4-9H,10H2,1-3H3,(H,29,31)(H,30,32)", "smiles": "CC(C)(CS(=O)(=O)C)NC(=O)c1c(I)cccc1C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3459080, "pref_name": "4-{[(4-FLUOROPHENYL)METHYLENE]AMINO}-5-[4-(METHYLSULFONYL)BENZYL]-2,4-DIHYDRO-3H-[1,2,4]-TRIAZOLE-3-THIONE", "inchikey": "QJRMKAYJQJWOLA-YBFXNURJSA-N", "inchi": "InChI=1S/C17H15FN4O2S2/c1-26(23,24)15-8-4-12(5-9-15)10-16-20-21-17(25)22(16)19-11-13-2-6-14(18)7-3-13/h2-9,11H,10H2,1H3,(H,21,25)/b19-11+", "smiles": "CS(=O)(=O)c1ccc(CC2=NNC(=S)N2\\N=C\\c3ccc(F)cc3)cc1"}, {"compound_id": 3455754, "pref_name": "(Z)-2-[(3,5-DIMETHOXY-4-BENZYLOXYPHENYL)METHYLENE]-4,6-DIHYDROXY-3(2H)-BENZOFURANONE", "inchikey": "OASYTTDHOWGDJO-UWVJOHFNSA-N", "inchi": "InChI=1S/C24H20O7/c1-28-20-9-15(8-19-23(27)22-17(26)11-16(25)12-18(22)31-19)10-21(29-2)24(20)30-13-14-6-4-3-5-7-14/h3-12,25-26H,13H2,1-2H3/b19-8-", "smiles": "COc1cc(\\C=C\\2/Oc3cc(O)cc(O)c3C2=O)cc(OC)c1OCc4ccccc4"}, {"compound_id": 3449426, "pref_name": "2-(4-PHENOXYPHENOXY)ACETALDEHYDE O-ISOBUTYL OXIME", "inchikey": "IXDZPCDIEDZOMI-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H21NO3/c1-15(2)14-21-19-12-13-20-16-8-10-18(11-9-16)22-17-6-4-3-5-7-17/h3-12,15H,13-14H2,1-2H3/b19-12+", "smiles": "CC(C)CO\\N=C\\COc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3245004, "pref_name": "2,2-[(2-HYDROXYETHYL)IMINO]BISETHYL 1,1-BIS(DIHYDROGEN PHOSPHATE)", "inchikey": "UNPMPNUEYBTJPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H17NO9P2/c8-4-1-7(2-5-15-17(9,10)11)3-6-16-18(12,13)14/h8H,1-6H2,(H2,9,10,11)(H2,12,13,14)", "smiles": "OCCN(CCO[P](O)(O)=O)CCO[P](O)(O)=O"}, {"compound_id": 3194122, "pref_name": "BUTANE, 1-BROMO-3-METHYL-", "inchikey": "YXZFFTJAHVMMLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Br/c1-5(2)3-4-6/h5H,3-4H2,1-2H3", "smiles": "CC(C)CCBr"}, {"compound_id": 3252741, "pref_name": "2-TRIDECEN-1-OL", "inchikey": "VPYJHNADOJDSGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12,14H,2-10,13H2,1H3/b12-11+", "smiles": "CCCCCCCCCC/C=C/CO"}, {"compound_id": 3244267, "pref_name": "BENZOIC ACID, 2-HYDROXY-, (3E)-3-HEXEN-1-YL ESTER", "inchikey": "IEPWIPZLLIOZLU-ONEGZZNKSA-N", "inchi": "InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3+", "smiles": "CCC=CCCOC(=O)c1ccccc1O"}, {"compound_id": 3211194, "pref_name": "SODIUM 1-(2,2,3,3,4,4,5,5,6,6,7,7-DODECAFLUOROHEPTYL) 2-SULPHONATOBENZOATE", "inchikey": "MQLGEVBWKKFBQN-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H8F12O5S/c15-9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)5-31-8(27)6-3-1-2-4-7(6)32(28,29)30/h1-4,9H,5H2,(H,28,29,30)", "smiles": "[Na+].[O-]S(=O)(=O)C1=CC=CC=C1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3205529, "pref_name": "2-(3-CHLOROPROPYL)-2,5,5-TRIMETHYL-1,3-DIOXANE", "inchikey": "LESDKFYPLUGGMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19ClO2/c1-9(2)7-12-10(3,13-8-9)5-4-6-11/h4-8H2,1-3H3", "smiles": "CC1(C)COC(C)(CCCCl)OC1"}, {"compound_id": 3436015, "pref_name": "N-(2-(2,6-DIMETHOXYPHENOXY)ETHYL)-6,6-DIPHENYL-1,4-DIOXAN-2-AMINE", "inchikey": "CPPNESLQAPIAFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29NO5/c1-28-22-14-9-15-23(29-2)25(22)31-17-16-27-24-18-30-19-26(32-24,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,24,27H,16-19H2,1-2H3", "smiles": "COc1cccc(OC)c1OCCNC2COCC(O2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3246704, "pref_name": "N-L-<U+03B3>-GLUTAMYL-3-PHENYL-L-ALANINE", "inchikey": "XHHOHZPNYFQJKL-QWRGUYRKSA-N", "inchi": "InChI=1/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)", "smiles": "O=C(O)C(N)CCC(=O)NC(C(=O)O)CC=1C=CC=CC1"}, {"compound_id": 3453858, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((1,1,1-TRIFLUOROPROPAN-2-YLOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "RIKJGSFRRZPXPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17F3N4O6S2/c1-8(15(16,17)18)28-7-9-4-5-29-12(9)30(24,25)22-14(23)21-13-19-10(26-2)6-11(20-13)27-3/h4-6,8H,7H2,1-3H3,(H2,19,20,21,22,23)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COC(C)C(F)(F)F)n1"}, {"compound_id": 3201106, "pref_name": "ETHYL L-LEUCINATE HYDROCHLORIDE", "inchikey": "NOUDPBCEONUCOV-FJXQXJEOSA-N", "inchi": "InChI=1/C8H17NO2.ClH/c1-4-11-8(10)7(9)5-6(2)3;/h6-7H,4-5,9H2,1-3H3;1H", "smiles": "Cl.O=C(OCC)C(N)CC(C)C"}, {"compound_id": 3241559, "pref_name": "1-OCTEN-3-OL", "inchikey": "VSMOENVRRABVKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3", "smiles": "CCCCCC(O)C=C"}, {"compound_id": 3214704, "pref_name": "TIN DIOXIDE", "inchikey": "XOLBLPGZBRYERU-UHFFFAOYSA-N", "inchi": "InChI=1S/2O.Sn", "smiles": "O=[Sn]=O"}, {"compound_id": 3203314, "pref_name": "MENOCTONE", "inchikey": "SDFFNMXZRDOWAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O3/c25-22-19-15-10-11-16-20(19)23(26)24(27)21(22)17-9-4-2-1-3-6-12-18-13-7-5-8-14-18/h10-11,15-16,18,21H,1-9,12-14,17H2", "smiles": "OC1=C(CCCCCCCCC2CCCCC2)C(=O)C(=O)c3ccccc13"}, {"compound_id": 3250200, "pref_name": "3-AMINO-N-METHYL-4-(OCTADECYLOXY)BENZENESULPHONAMIDE", "inchikey": "UZSVPPCZPGPYKY-UHFFFAOYSA-N", "inchi": "InChI=1/C25H46N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30-25-20-19-23(22-24(25)26)31(28,29)27-2/h19-20,22,27H,3-18,21,26H2,1-2H3", "smiles": "O=S(=O)(NC)C1=CC=C(OCCCCCCCCCCCCCCCCCC)C(N)=C1"}, {"compound_id": 3459791, "pref_name": "1-[2-(10BETA-DIHYDROARTEMISININOXY)ETHYL]-3-(4-CHLOROPHENYL)UREA", "inchikey": "GPLFOAZBBPNDEK-YOGGEQNGSA-N", "inchi": "InChI=1S/C24H33ClN2O6/c1-14-4-9-19-15(2)20(29-13-12-26-22(28)27-17-7-5-16(25)6-8-17)30-21-24(19)18(14)10-11-23(3,31-21)32-33-24/h5-8,14-15,18-21H,4,9-13H2,1-3H3,(H2,26,27,28)/t14-,15-,18+,19+,20+,21-,23-,24-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCNC(=O)Nc3ccc(Cl)cc3)O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5"}, {"compound_id": 3222673, "pref_name": "C.I. SOLVENT BLUE 68", "inchikey": "XUDJOVURIXHNRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O2/c21-15-10-11-16(22-12-6-2-1-3-7-12)18-17(15)19(23)13-8-4-5-9-14(13)20(18)24/h1-11,22H,21H2", "smiles": "Nc1ccc(Nc2ccccc2)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3208436, "pref_name": "4,4'-BIS(2-ANILINO-4-MORPHOLINO-S-TRIAZIN-6-YLAMINO)STILBENE-2,2'-DISULFONIC ACID (TINOPAL)", "inchikey": "YGUMVDWOQQJBGA-VAWYXSNFSA-N", "inchi": "InChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+", "smiles": "OS(=O)(=O)C1=C(C=CC2=C(C=C(NC3=NC(NC4=CC=CC=C4)=NC(=N3)N3CCOCC3)C=C2)S(O)(=O)=O)C=CC(NC2=NC(NC3=CC=CC=C3)=NC(=N2)N2CCOCC2)=C1"}, {"compound_id": 3448513, "pref_name": "FURAN-2-YL N,N-DIISOPROPYLAMIDOCHLOROPHOSPHATE", "inchikey": "WLPXTRYBZDTJME-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17ClNO3P/c1-8(2)12(9(3)4)16(11,13)15-10-6-5-7-14-10/h5-9H,1-4H3", "smiles": "CC(C)N(C(C)C)P(=O)(Cl)Oc1occc1"}, {"compound_id": 3199295, "pref_name": "2-METHYL-2-[[(1-OXODODECYL)OXY]METHYL]PROPANE-1,3-DIYL DILAURATE", "inchikey": "PBHKDCBZJONOSA-UHFFFAOYSA-N", "inchi": "InChI=1/C41H78O6/c1-5-8-11-14-17-20-23-26-29-32-38(42)45-35-41(4,36-46-39(43)33-30-27-24-21-18-15-12-9-6-2)37-47-40(44)34-31-28-25-22-19-16-13-10-7-3/h5-37H2,1-4H3", "smiles": "O=C(OCC(C)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)CCCCCCCCCCC"}, {"compound_id": 3447253, "pref_name": "(1'R,3S,4'S,5S,6'S)-5-(FURAN-3-YL)-4',11'-DIMETHYL-9'-OXASPIRO[OXOLANE-3,5'-TRICYCLO[6.2.2.0^{1,6}]DODECAN]-11'-ENE-2,10'-DIONE", "inchikey": "DBKVXSDHPBHJOE-AXKPKIOUSA-N", "inchi": "InChI=1S/C20H22O5/c1-11-3-5-19-12(2)7-14(24-17(19)21)8-16(19)20(11)9-15(25-18(20)22)13-4-6-23-10-13/h4,6-7,10-11,14-16H,3,5,8-9H2,1-2H3/t11-,14?,15-,16+,19-,20-/m0/s1", "smiles": "C[C@H]1CC[C@]23[C@@H](CC(OC2=O)C=C3C)[C@]14C[C@H](OC4=O)c5cocc5"}, {"compound_id": 3435064, "pref_name": "N-(2-BROMOPHENYL)-2-HYDROXYCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "DRVSZVOQKARTIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16BrNO3S/c13-9-5-1-2-6-10(9)14-18(16,17)12-8-4-3-7-11(12)15/h1-2,5-6,11-12,14-15H,3-4,7-8H2", "smiles": "OC1CCCCC1S(=O)(=O)Nc2ccccc2Br"}, {"compound_id": 3224864, "pref_name": "PIRIPROST", "inchikey": "CZIIGGQJILPHEU-HCHVXQBBSA-N", "inchi": "InChI=1S/C26H35NO4/c1-2-3-5-13-21(28)15-16-22-23-17-20(12-8-9-14-26(30)31)27(24(23)18-25(22)29)19-10-6-4-7-11-19/h4,6-7,10-11,15-17,21-22,25,28-29H,2-3,5,8-9,12-14,18H2,1H3,(H,30,31)/b16-15+/t21-,22+,25+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)Cc2n(c(CCCCC(O)=O)cc12)c3ccccc3"}, {"compound_id": 3207163, "pref_name": "2,2'-DITHIOBIS(N-BUTYLBENZAMIDE)", "inchikey": "GXPQTGLOKRVDNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2S2/c1-3-5-15-23-21(25)17-11-7-9-13-19(17)27-28-20-14-10-8-12-18(20)22(26)24-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,23,25)(H,24,26)", "smiles": "CCCCNC(=O)c1c(SSc2c(cccc2)C(=O)NCCCC)cccc1"}, {"compound_id": 3458807, "pref_name": "3,5-BIS(3-METHOXYBENZYLIDENE)PIPERIDIN-4-ONE", "inchikey": "PDYUNTKNISUYSH-BEQMOXJMSA-N", "inchi": "InChI=1S/C21H21NO3/c1-24-19-7-3-5-15(11-19)9-17-13-22-14-18(21(17)23)10-16-6-4-8-20(12-16)25-2/h3-12,22H,13-14H2,1-2H3/b17-9+,18-10+", "smiles": "COc1cccc(\\C=C\\2/CNC\\C(=C/c3cccc(OC)c3)\\C2=O)c1"}, {"compound_id": 3222540, "pref_name": "3-(2,2,4,6,6-PENTAMETHYL-3,5-DIOXA-2,4,6-TRISILAHEPTAN-4-YL)PROPANENITRILE", "inchikey": "CKFUYWYQTQRMSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H25NO2Si3/c1-14(2,3)12-16(7,10-8-9-11)13-15(4,5)6/h8,10H2,1-7H3", "smiles": "C[Si](C)(C)O[Si](C)(CCC#N)O[Si](C)(C)C"}, {"compound_id": 3219858, "pref_name": "3,6,9,12-TETRAOXATRIDECYLAMINE", "inchikey": "DQTQYVYXIOQYGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21NO4/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h2-10H2,1H3", "smiles": "COCCOCCOCCOCCN"}, {"compound_id": 3436686, "pref_name": "9-HYDROXY-5-(4-METHOXY-PHENYL)-8H-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOLE-6-ONE", "inchikey": "ZUSOWNWAJGDSHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O6/c1-23-11-4-2-10(3-5-11)17-12-6-15-16(26-9-25-15)7-13(12)19(21)14-8-24-20(22)18(14)17/h2-7,21H,8-9H2,1H3", "smiles": "COc1ccc(cc1)c2c3C(=O)OCc3c(O)c4cc5OCOc5cc24"}, {"compound_id": 3245340, "pref_name": "2'-HYDROXYBUTYROPHENONE", "inchikey": "GUDQIKIAWOAOFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-2-5-9(11)8-6-3-4-7-10(8)12/h3-4,6-7,12H,2,5H2,1H3", "smiles": "CCCC(=O)c1c(O)cccc1"}, {"compound_id": 3460995, "pref_name": "PRIEURIANIN", "inchikey": "KEIRAXFVAMECMP-VFOAQDGDSA-N", "inchi": "InChI=1S/C37H48O16/c1-10-18(2)28(43)32(44)52-31-29(50-17-38)27(19(3)37(46)24(41)13-23(36(31,37)8)22-11-12-48-15-22)35(7)25(51-21(5)40)14-26(42)53-34(6,16-49-20(4)39)30(35)33(45)47-9/h11-12,15,17-18,23,25,27-31,43,46H,3,10,13-14,16H2,1-2,4-9H3/t18-,23+,25+,27-,28-,29-,30+,31+,34-,35-,36-,37-/m1/s1", "smiles": "CC[C@@H](C)[C@@H](O)C(=O)O[C@H]1[C@H](OC=O)[C@@H](C(=C)[C@@]2(O)C(=O)C[C@@H](c3cocc3)[C@]12C)[C@@]4(C)[C@H](CC(=O)O[C@](C)(COC(=O)C)[C@@H]4C(=O)OC)OC(=O)C"}, {"compound_id": 3434556, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-P-TOLYLETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "BXFRREIRWPIDHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29FN4O2S/c1-16-9-12-19(13-10-16)24(25(32)28-20-7-5-4-6-8-20)31(21-14-11-17(2)22(27)15-21)26(33)23-18(3)34-30-29-23/h9-15,20,24H,4-8H2,1-3H3,(H,28,32)", "smiles": "Cc1ccc(cc1)C(N(C(=O)c2nnsc2C)c3ccc(C)c(F)c3)C(=O)NC4CCCCC4"}, {"compound_id": 3260869, "pref_name": "N'-[3-(TRIMETHOXYSILYL)PROPYL]-N-[(VINYLPHENYL)METHYL]ETHYLENEDIAMINE", "inchikey": "GYSSGKQFRUMLDF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H30N2O3Si/c1-5-16-9-6-7-10-17(16)15-19-13-12-18-11-8-14-23(20-2,21-3)22-4/h5-7,9-10,18-19H,1,8,11-15H2,2-4H3", "smiles": "CO[Si](CCCNCCNCc1ccccc1C=C)(OC)OC"}, {"compound_id": 3455977, "pref_name": "3-METHYL-4-(METHYLTHIO)PHENYL PHENYLCARBAMATE", "inchikey": "GDSRJTPQEYJUKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2S/c1-11-10-13(8-9-14(11)19-2)18-15(17)16-12-6-4-3-5-7-12/h3-10H,1-2H3,(H,16,17)", "smiles": "CSc1ccc(OC(=O)Nc2ccccc2)cc1C"}, {"compound_id": 3260667, "pref_name": "L-MANNITOL", "inchikey": "FBPFZTCFMRRESA-BXKVDMCESA-N", "inchi": "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1", "smiles": "OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO"}, {"compound_id": 3248873, "pref_name": "(3,4-DICHLOROPHENYL)HYDRAZINE", "inchikey": "YMJSQPNVQRHZDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl2N2/c7-5-2-1-4(10-9)3-6(5)8/h1-3,10H,9H2", "smiles": "NNc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3443813, "pref_name": "N-(3-((R)-2-((R)-1-(1-BENZYL-7-METHOXY-1H-INDOL-3-YL)PROPAN-2-YLAMINO)-1-HYDROXYETHYL)PHENYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "WDBAGEJAANHUNF-DFHRPNOPSA-N", "inchi": "InChI=1S/C31H33N3O4S2/c1-22(32-19-28(35)24-11-6-12-26(18-24)33-40(36,37)30-15-8-16-39-30)17-25-21-34(20-23-9-4-3-5-10-23)31-27(25)13-7-14-29(31)38-2/h3-16,18,21-22,28,32-33,35H,17,19-20H2,1-2H3/t22-,28+/m1/s1", "smiles": "COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)cn(Cc5ccccc5)c12"}, {"compound_id": 3440317, "pref_name": "2-IODO-N',N'-DIMETHYLBENZOHYDRAZIDE", "inchikey": "YNVNCLFHKWCUSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11IN2O/c1-12(2)11-9(13)7-5-3-4-6-8(7)10/h3-6H,1-2H3,(H,11,13)", "smiles": "CN(C)NC(=O)c1ccccc1I"}, {"compound_id": 3223317, "pref_name": "1-(3,3-DIMETHYLCYCLOHEXYL)PENT-4-EN-1-ONE", "inchikey": "OHYNEUHOSWPWLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-4-5-8-12(14)11-7-6-9-13(2,3)10-11/h4,11H,1,5-10H2,2-3H3", "smiles": "CC1(C)CCCC(C1)C(=O)CCC=C"}, {"compound_id": 3443007, "pref_name": "METHYL 5-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)-2-(2-(4-METHYL-6-PHENYL-2-PROPYL-1H-BENZO[D]IMIDAZOL-1-YL)ETHOXY)BENZOATE", "inchikey": "MARBDPRGPCDNDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H31N3O5S/c1-4-8-27-32-28-19(2)15-22(21-9-6-5-7-10-21)18-24(28)34(27)13-14-39-25-12-11-20(16-23(25)30(36)38-3)17-26-29(35)33-31(37)40-26/h5-7,9-12,15-16,18,26H,4,8,13-14,17H2,1-3H3,(H,33,35,37)", "smiles": "CCCc1nc2c(C)cc(cc2n1CCOc3ccc(CC4SC(=O)NC4=O)cc3C(=O)OC)c5ccccc5"}, {"compound_id": 3249215, "pref_name": "4-METHYL-2-(O-TOLYL)-1,3-DIOXOLANE", "inchikey": "FBCXATUWPYULPO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-8-5-3-4-6-10(8)11-12-7-9(2)13-11/h3-6,9,11H,7H2,1-2H3", "smiles": "O1CC(OC1C=2C=CC=CC2C)C"}, {"compound_id": 3247008, "pref_name": "2-METHYL-2-PHENYLINDAN-1-ONE", "inchikey": "CVZWTVDMZYGOSX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14O/c1-16(13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15(16)17/h2-10H,11H2,1H3", "smiles": "O=C1C=2C=CC=CC2CC1(C=3C=CC=CC3)C"}, {"compound_id": 3251757, "pref_name": "2-(GLUTATHION-S-YL)-3-(4-NITROPHENYL)PROPANOIC ACID", "inchikey": "TUKINTUYICBBAJ-RFHHWMCGSA-N", "inchi": "InChI=1S/C19H24N4O10S/c20-12(18(28)29)5-6-15(24)22-13(17(27)21-8-16(25)26)9-34-14(19(30)31)7-10-1-3-11(4-2-10)23(32)33/h1-4,12-14H,5-9,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)(H,30,31)/t12-,13-,14?/m0/s1", "smiles": "c1cc(ccc1CC(C(=O)O)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)N(=O)=O"}, {"compound_id": 3220678, "pref_name": "MONOSODIUM 1-HYDROXYETHANE-1,1-DIPHOSPHONATE", "inchikey": "MKJHAUJMSPBJTL-UHFFFAOYSA-M", "inchi": "InChI=1/C2H8O7P2.Na/c1-2(3,10(4,5)6)11(7,8)9;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);/q;+1/p-1", "smiles": "[Na+].CC(O)(P(O)(O)=O)P(O)([O-])=O"}, {"compound_id": 3453531, "pref_name": "4-CHLORO-3-ETHYL-N-(4-HEXYLBENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "VEDAMWRILVNILN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28ClN3O/c1-4-6-7-8-9-15-10-12-16(13-11-15)14-22-20(25)19-18(21)17(5-2)23-24(19)3/h10-13H,4-9,14H2,1-3H3,(H,22,25)", "smiles": "CCCCCCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1"}, {"compound_id": 3427614, "pref_name": "PICROPODOPHYLLONE", "inchikey": "ISCQYPPCSYRZOT-MJXNMMHHSA-N", "inchi": "InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)C(=O)c4cc5OCOc5cc24"}, {"compound_id": 2320404, "pref_name": "METHOXYPHENAMINE", "inchikey": "OEHAYUOVELTAPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3", "smiles": "CNC(C)Cc1ccccc1OC"}, {"compound_id": 3447271, "pref_name": "4-(ETHYLTHIO)-N-(4-FLUOROPHENYL)-N-ISOPROPYL-5-METHYL-3-OXOISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "HKJUIHDRZRKURN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19FN2O3S/c1-5-23-14-11(4)22-19(15(14)20)16(21)18(10(2)3)13-8-6-12(17)7-9-13/h6-10H,5H2,1-4H3", "smiles": "CCSC1=C(C)ON(C(=O)N(C(C)C)c2ccc(F)cc2)C1=O"}, {"compound_id": 3236621, "pref_name": "HEPTA-2,4-DIENAL", "inchikey": "SATICYYAWWYRAM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3", "smiles": "CCC=CC=CC=O"}, {"compound_id": 3221115, "pref_name": "PROPANENITRILE, 3-[ETHYL[3-METHYL-4-[[2-(METHYLSULFONYL)-4-NITROPHENYL]AZO]PHENYL]AMINO]-", "inchikey": "DSWGJDDMNDOKIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O4S/c1-4-23(11-5-10-20)15-6-8-17(14(2)12-15)21-22-18-9-7-16(24(25)26)13-19(18)29(3,27)28/h6-9,12-13H,4-5,11H2,1-3H3", "smiles": "CCN(CCC#N)c1cc(C)c(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)C"}, {"compound_id": 3454099, "pref_name": "N,N-DIMETHYL-N'-TOSYLHEPTANIMIDAMIDE", "inchikey": "YLVJMXDOVYKQTP-MSUUIHNZSA-N", "inchi": "InChI=1S/C16H26N2O2S/c1-5-6-7-8-9-16(18(3)4)17-21(19,20)15-12-10-14(2)11-13-15/h10-13H,5-9H2,1-4H3/b17-16-", "smiles": "CCCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(C)C"}, {"compound_id": 3199266, "pref_name": "5-(1-METHYLPROPYL)-3-PHENYL-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "NMRFWXLNHGJLIU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2OS/c1-3-9(2)11-12(16)15(13(17)14-11)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,17)", "smiles": "O=C1N(C=2C=CC=CC2)C(=S)NC1C(C)CC"}, {"compound_id": 3253791, "pref_name": "1,2-DITHIOL-3-THIONE", "inchikey": "LZENMJMJWQSSNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H", "smiles": "S=c1sscc1"}, {"compound_id": 3450212, "pref_name": "(R)-1-(2,4-DICHLOROPHENYL)-3-(1-PHENYLETHYL)UREA", "inchikey": "MSMCTZPZAHOUAR-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H14Cl2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-14-8-7-12(16)9-13(14)17/h2-10H,1H3,(H2,18,19,20)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccc(Cl)cc1Cl)c2ccccc2"}, {"compound_id": 3203687, "pref_name": "(PERFLUOROCYCLOHEXYL)METHYL METHACRYLATE", "inchikey": "DZZAHYHMWKNGLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7F11O2/c1-4(2)5(23)24-3-6(12)7(13,14)9(17,18)11(21,22)10(19,20)8(6,15)16/h1,3H2,2H3", "smiles": "CC(=C)C(=O)OCC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3213185, "pref_name": "SENAZODAN", "inchikey": "LBBLTTMTKUNOHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O/c20-15-6-5-14(18-19-15)11-1-3-12(4-2-11)17-13-7-9-16-10-8-13/h1-4,7-10,14H,5-6H2,(H,16,17)", "smiles": "O=C1CCC(=NN1)c2ccc(Nc3ccncc3)cc2"}, {"compound_id": 3203112, "pref_name": "TRICLONIDE", "inchikey": "VSVSLEMVVAYTQW-DEAVHYGKSA-N", "inchi": "InChI=1S/C24H28Cl3FO4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,27)17(26)10-22(13,4)24(19,32-20)18(30)11-25/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13-,14?,16-,17-,19+,21?,22?,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(Cl)[C@@H](Cl)CC3(C)[C@@]2(O1)C(=O)CCl"}, {"compound_id": 3444944, "pref_name": "4,6-BIS(2,5-DIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "BQJHJPHEPSZCGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O4S/c1-23-12-5-7-18(25-3)14(9-12)16-11-17(22-20(27)21-16)15-10-13(24-2)6-8-19(15)26-4/h5-11,16H,1-4H3,(H2,21,22,27)", "smiles": "COc1ccc(OC)c(c1)C2NC(=S)NC(=C2)c3cc(OC)ccc3OC"}, {"compound_id": 3226614, "pref_name": "TIPRINAST", "inchikey": "ILANNHKYENEETR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O3S/c1-6(2)4-14-9(12(16)17)13-10(15)8-7(3)5-18-11(8)14/h5-6H,4H2,1-3H3,(H,16,17)", "smiles": "CC(C)CN1c2scc(C)c2C(=O)N=C1C(O)=O"}, {"compound_id": 3209635, "pref_name": "4-PYRIMIDINECARBOXYLIC ACID", "inchikey": "YPOXGDJGKBXRFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2O2/c8-5(9)4-1-2-6-3-7-4/h1-3H,(H,8,9)", "smiles": "OC(=O)c1ncncc1"}, {"compound_id": 3450284, "pref_name": "1-[2-(3,4-DICHLOROBENZYLOXY)-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE", "inchikey": "SZRYZAYGHYHAFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl4N2O/c19-13-2-3-14(16(21)8-13)18(9-24-6-5-23-11-24)25-10-12-1-4-15(20)17(22)7-12/h1-8,11,18H,9-10H2", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc3ccc(Cl)c(Cl)c3)c(Cl)c1"}, {"compound_id": 3237887, "pref_name": "2-PYRROLIDINONE, 1-BUTYL-", "inchikey": "BNXZHVUCNYMNOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO/c1-2-3-6-9-7-4-5-8(9)10/h2-7H2,1H3", "smiles": "CCCCN1CCCC1=O"}, {"compound_id": 3458259, "pref_name": "[1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOL-4-YL]-[4-(4-TRIFLUOROMETHYL-PHENYL)-PIPERAZIN-1-YL]METHANONE", "inchikey": "ACJJWAAHVYYMEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22F3N5O/c27-26(28,29)20-8-10-21(11-9-20)32-13-15-33(16-14-32)25(35)23-18-34(22-6-2-1-3-7-22)31-24(23)19-5-4-12-30-17-19/h1-12,17-18H,13-16H2", "smiles": "FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)c3cn(nc3c4cccnc4)c5ccccc5"}, {"compound_id": 3460008, "pref_name": "(2Z,4Z)-9-CHLORO-N-(4-ETHYLPHENYL)-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "STEIVIKAGGJAKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN4S/c1-3-13-4-7-16(8-5-13)23-20-25-22-11-15-10-14-6-9-17(21)12(2)18(14)24-19(15)26-20/h4-11H,3H2,1-2H3,(H,23,25)", "smiles": "CCc1ccc(NC2=NN=Cc3cc4ccc(Cl)c(C)c4nc3S2)cc1"}, {"compound_id": 3237789, "pref_name": "PERFLUORO-1-BUTANESULFONYL CHLORIDE", "inchikey": "IRFCLLARAUQTNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4ClF9O2S/c5-17(15,16)4(13,14)2(8,9)1(6,7)3(10,11)12", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(Cl)(=O)=O"}, {"compound_id": 3209953, "pref_name": "HEXYL DECANOATE", "inchikey": "DGPNTCACXCHFDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCCC(=O)OCCCCCC"}, {"compound_id": 3241454, "pref_name": "4'-HYDROXY-3,4,5,3',5'-PENTACHLOROBIPHENYL", "inchikey": "FZCCRONMPSHDPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5O/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,18H", "smiles": "OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1"}, {"compound_id": 3215403, "pref_name": "2-NAPHTHALENESULFONAMIDE, 4-HYDROXY-", "inchikey": "UVUPYJHRUARFIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3S/c11-15(13,14)8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H,(H2,11,13,14)", "smiles": "NS(=O)(=O)c1cc2c(cccc2)c(O)c1"}, {"compound_id": 3243466, "pref_name": "CARD-20(22)-ENOLIDE, 3-[(O-2,6-DIDEOXY-3,4-DI-O-METHYL-\u00df-D-RIBO-HEXOPYRANOSYL-(1<U+2192>4)-O-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL-(1<U+2192>4)-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL)OXY]-12,14-DIHYDROXY-, (3\u00df,5\u00df,12\u00df)-", "inchikey": "UWAXBYUBRNIUHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C43H68O14/c1-21-38(50-7)30(44)17-35(52-21)56-39-22(2)53-36(18-31(39)45)57-40-23(3)54-37(19-32(40)49-6)55-26-10-12-41(4)25(15-26)8-9-28-29(41)16-33(46)42(5)27(11-13-43(28,42)48)24-14-34(47)51-20-24/h14,21-23,25-33,35-40,44-46,48H,8-13,15-20H2,1-7H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(OC)C(O)C8)C(O)C7)C(OC)C6)CCC5(C)C4CC(O)C23C"}, {"compound_id": 3428573, "pref_name": "NONANE", "inchikey": "BKIMMITUMNQMOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3", "smiles": "CCCCCCCCC"}, {"compound_id": 3224377, "pref_name": "N-[BIS(4-METHOXYPHENYL)METHYL]-N2-[(PHENYLMETHOXY)CARBONYL]-L-GLUTAMINE", "inchikey": "NXGRPCWLXRUYOF-DEOSSOPVSA-N", "inchi": "InChI=1/C28H30N2O7/c1-35-22-12-8-20(9-13-22)26(21-10-14-23(36-2)15-11-21)30-25(31)17-16-24(27(32)33)29-28(34)37-18-19-6-4-3-5-7-19/h3-15,24,26H,16-18H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCC(=O)NC(C2=CC=C(OC)C=C2)C3=CC=C(OC)C=C3"}, {"compound_id": 3252349, "pref_name": "5,6,6A,7-TETRAHYDRO-6-METHYL-4H-DIBENZO[DE,G]QUINOLINE-1,2,9,10-TETROL HYDROCHLORIDE", "inchikey": "NPTDTRLQCQWREE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H17NO4.ClH/c1-18-3-2-8-5-14(21)17(22)16-10-7-13(20)12(19)6-9(10)4-11(18)15(8)16;/h5-7,11,19-22H,2-4H2,1H3;1H", "smiles": "Cl.OC=1C=C2C=3C(O)=C(O)C=C4C3C(N(C)CC4)CC2=CC1O"}, {"compound_id": 3229910, "pref_name": "2-DODECYLHEXADECYL PALMITATE", "inchikey": "PKRQEAGAYQRYOD-UHFFFAOYSA-N", "inchi": "InChI=1/C44H88O2/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-44(45)46-42-43(39-36-33-30-27-21-18-15-12-9-6-3)40-37-34-31-28-25-23-20-17-14-11-8-5-2/h43H,4-42H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCCCCCC)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3251675, "pref_name": "1,3-DIOXOLO[4,5-B]ACRIDIN-10(5H)-ONE, 4,11-DIMETHOXY-5-METHYL-", "inchikey": "TZZNUDMEMFBPQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15(21-3)17-16(14(11)20-2)22-8-23-17/h4-7H,8H2,1-3H3", "smiles": "CN1C2=CC=CC=C2C(=O)C3=C1C(=C4C(=C3OC)OCO4)OC"}, {"compound_id": 2320930, "pref_name": "THIOSULFURIC ACID", "inchikey": "DHCDFWKWKRSZHF-UHFFFAOYSA-N", "inchi": "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)", "smiles": "O=S(O)(O)=S"}, {"compound_id": 3218042, "pref_name": "ISOOCTYL GALLATE", "inchikey": "GJCYPSBOSGWHEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O5/c1-10(2)6-4-3-5-7-20-15(19)11-8-12(16)14(18)13(17)9-11/h8-10,16-18H,3-7H2,1-2H3", "smiles": "CC(C)CCCCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3212257, "pref_name": "C17 ALKYL DIMETHYL AMINE OXIDE", "inchikey": "GORQZFWSXIRBGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)21/h4-19H2,1-3H3", "smiles": "[O-][N+](CCCCCCCCCCCCCCCCC)(C)C"}, {"compound_id": 3206933, "pref_name": "[1A-(HEXOPYRANOSYLOXY)-5-HYDROXY-2-METHYLTETRAHYDRO-1H-2,5-METHANO-3,4-DIOXACYCLOBUTA[CD]PENTALEN-5B(3AH)-YL]METHYL 4-HYDROXYBENZOATE (OXYPAEONIFLORIN)", "inchikey": "FCHVXNVDFYXLIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3", "smiles": "C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O"}, {"compound_id": 3202594, "pref_name": "BETA-D-FRUCTOFURANOSE", "inchikey": "RFSUNEUAIZKAJO-ARQDHWQXSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1", "smiles": "C(C1C(C(C(O1)(CO)O)O)O)O"}, {"compound_id": 3235931, "pref_name": "HEPTYL-2-NAPHTHOL", "inchikey": "ROOZGFKDNMRTJN-UHFFFAOYSA-N", "inchi": "InChI=1/C17H22O/c1-2-3-4-5-6-11-16-15-10-8-7-9-14(15)12-13-17(16)18/h7-10,12-13,18H,2-6,11H2,1H3", "smiles": "OC=1C=CC=2C=CC=CC2C1CCCCCCC"}, {"compound_id": 2123423, "pref_name": "CHLOROXINE", "inchikey": "WDFKMLRRRCGAKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H", "smiles": "Oc1c(Cl)cc(Cl)c2cccnc12"}, {"compound_id": 3194504, "pref_name": "2,2',3,4,5'-PENTACHLOROBIPHENYL", "inchikey": "OPKYDBFRKPQCBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-6-1-3-9(14)8(5-6)7-2-4-10(15)12(17)11(7)16/h1-5H", "smiles": "ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1"}, {"compound_id": 3229665, "pref_name": "3-CHLOROTHIOPHENE", "inchikey": "QUBJDMPBDURTJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClS/c5-4-1-2-6-3-4/h1-3H", "smiles": "Clc1cscc1"}, {"compound_id": 3241694, "pref_name": "2,2-DIMETHYLHEXYL ACRYLATE", "inchikey": "ZDEMXHSNWUJBIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-5-7-8-11(3,4)9-13-10(12)6-2/h6H,2,5,7-9H2,1,3-4H3", "smiles": "CCCCC(C)(C)COC(=O)C=C"}, {"compound_id": 3442169, "pref_name": "3-(2,4-DIFLUOROBENZENESELENONYL)-[1,2,4]TRIAZOLE-1-CARBOXYLICACID DIETHYLAMIDE", "inchikey": "PHPITIHFXDKNKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14F2N4O3Se/c1-3-18(4-2)13(20)19-8-16-12(17-19)23(21,22)11-6-5-9(14)7-10(11)15/h5-8H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)[Se](=O)(=O)c2ccc(F)cc2F"}, {"compound_id": 3237424, "pref_name": "BENZENESULFONIC ACID, 3-AMINO-4-METHYL-", "inchikey": "DTNODBHGOLWROS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)", "smiles": "Cc1c(N)cc(cc1)S(=O)(=O)O"}, {"compound_id": 3197262, "pref_name": "6-AMINO-7-BROMONAPHTH(2,3-C)ACRIDINE-5,8,14(13H)-TRIONE", "inchikey": "CGUVQSVASMLCTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11BrN2O3/c22-16-15-18(24-12-8-4-3-7-11(12)21(15)27)14-13(17(16)23)19(25)9-5-1-2-6-10(9)20(14)26/h1-8H,23H2,(H,24,27)", "smiles": "Nc1c(Br)c2c([nH]c3ccccc3c2=O)c2c1C(=O)c1ccccc1C2=O"}, {"compound_id": 3221985, "pref_name": "4H-3,1-BENZOXAZIN-2-ONE, 1,2-DIHYDRO-", "inchikey": "SYZIUAAQNFJPJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c10-8-9-7-4-2-1-3-6(7)5-11-8/h1-4H,5H2,(H,9,10)", "smiles": "O=C1Nc2ccccc2CO1"}, {"compound_id": 3455085, "pref_name": "PROPYL 4-((1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZOATE", "inchikey": "JFGLDSWTDDCNJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3/c1-3-12-23-19(22)14-8-10-15(11-9-14)24-13-18-20-16-6-4-5-7-17(16)21(18)2/h4-11H,3,12-13H2,1-2H3", "smiles": "CCCOC(=O)c1ccc(OCc2nc3ccccc3n2C)cc1"}, {"compound_id": 3454395, "pref_name": "N-DODECYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "ZXJFWAPKYBFWBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26Cl6N4/c1-2-3-4-5-6-7-8-9-10-11-12-24-15-26-13(16(18,19)20)25-14(27-15)17(21,22)23/h2-12H2,1H3,(H,24,25,26,27)", "smiles": "CCCCCCCCCCCCNc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 2318696, "pref_name": "SULFATHIAZOLE", "inchikey": "JNMRHUJNCSQMMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)", "smiles": "Nc1ccc(S(=O)(=O)Nc2nccs2)cc1"}, {"compound_id": 3459873, "pref_name": "5-(4-BROMOPHENYL)-2-(3,4-DIMETHOXYBENZYLIDENE)-7-METHYL-3-OXO-2,3-DIHYDRO-5HTHIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLICACID(4-FLUOROPHENYL)AMIDE", "inchikey": "ZNDMFBUTPYOQST-BUVRLJJBSA-N", "inchi": "InChI=1S/C29H23BrFN3O4S/c1-16-25(27(35)33-21-11-9-20(31)10-12-21)26(18-5-7-19(30)8-6-18)34-28(36)24(39-29(34)32-16)15-17-4-13-22(37-2)23(14-17)38-3/h4-15,26H,1-3H3,(H,33,35)/b24-15+", "smiles": "COc1ccc(\\C=C/2\\SC3=NC(=C(C(N3C2=O)c4ccc(Br)cc4)C(=O)Nc5ccc(F)cc5)C)cc1OC"}, {"compound_id": 3244510, "pref_name": "3,9-PERYLENEDICARBOXYLIC ACID", "inchikey": "SDPOODQJUWAHOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12O4/c23-21(24)17-9-8-16-12-4-2-6-14-18(22(25)26)10-7-15(20(12)14)11-3-1-5-13(17)19(11)16/h1-10H,(H,23,24)(H,25,26)", "smiles": "OC(=O)c1ccc2c3cccc4c(ccc(c5c2c1ccc5)c34)C(=O)O"}, {"compound_id": 3441032, "pref_name": "ETHYL 3-PHENYLPROPANOATE", "inchikey": "JAGZUIGGHGTFHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "smiles": "CCOC(=O)CCc1ccccc1"}, {"compound_id": 3448783, "pref_name": "N-(4-BROMOPHENYL)-4-(2,6-DICHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "NDSDHTBENVQUHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrCl2N2S/c16-9-4-6-10(7-5-9)19-15-20-13(8-21-15)14-11(17)2-1-3-12(14)18/h1-8H,(H,19,20)", "smiles": "Clc1cccc(Cl)c1c2csc(Nc3ccc(Br)cc3)n2"}, {"compound_id": 3252303, "pref_name": "POTASSIUM 2-HYDRAZONO-2,3-DIHYDRO-3-METHYLBENZOTHIAZOLE-4-SULPHONATE MONOHYDROCHLORIDE", "inchikey": "BGQYMYPEJXQXMT-UHFFFAOYSA-M", "inchi": "InChI=1/C8H9N3O3S2.ClH.K/c1-11-7-5(15-8(11)10-9)3-2-4-6(7)16(12,13)14;;/h2-4H,9H2,1H3,(H,12,13,14);1H;/q;;+1/p-1", "smiles": "[K+].Cl.O=S(=O)([O-])C=1C=CC=C2SC(=NN)N(C21)C"}, {"compound_id": 3433125, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-1-(3-NITROPHENYL)-2-OXOETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "OWFZOCMMKSBKNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClN5O4S/c1-15-11-12-19(14-21(15)26)30(25(33)23-16(2)28-29-36-23)22(17-7-6-10-20(13-17)31(34)35)24(32)27-18-8-4-3-5-9-18/h6-7,10-14,18,22H,3-5,8-9H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3cccc(c3)[N+](=O)[O-])C(=O)c4snnc4C"}, {"compound_id": 3252980, "pref_name": "1-\u00df-D-ARABINOFURANOSYL-5-METHYL-(1H,3H)-PYRIMIDINE-2,4-DIONE", "inchikey": "DWRXFEITVBNRMK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)", "smiles": "CC1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O"}, {"compound_id": 3459501, "pref_name": "2,2'-(6-AMINO-1,3,5-TRIAZINE-2,4-DIYL)BIS(AZANEDIYL)BIS(9-AMINO-10-METHYLACRIDINIUM)", "inchikey": "GKSUOXNMAWVGIP-UHFFFAOYSA-P", "inchi": "InChI=1S/C31H26N10/c1-40-23-9-5-3-7-19(23)27(32)21-15-17(11-13-25(21)40)35-30-37-29(34)38-31(39-30)36-18-12-14-26-22(16-18)28(33)20-8-4-6-10-24(20)41(26)2/h3-16,32-33H,1-2H3,(H4,34,35,36,37,38,39)/p+2", "smiles": "C[n+]1c2ccccc2c(N)c3cc(Nc4nc(N)nc(Nc5ccc6c(c5)c(N)c7ccccc7[n+]6C)n4)ccc13"}, {"compound_id": 3434079, "pref_name": "4-(TERT-BUTYL)PHENYL(3-MESITYL-2-OXO-1-OXASPIRO[4.4]NON-3-EN-4-YL)OXALATE", "inchikey": "KBSBUSXNIMSCPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32O6/c1-17-15-18(2)22(19(3)16-17)23-24(29(35-25(23)30)13-7-8-14-29)34-27(32)26(31)33-21-11-9-20(10-12-21)28(4,5)6/h9-12,15-16H,7-8,13-14H2,1-6H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)C(=O)Oc3ccc(cc3)C(C)(C)C)C4(CCCC4)OC2=O)c(C)c1"}, {"compound_id": 3251375, "pref_name": "SULFAMIDOCHRYSOIDINE", "inchikey": "ABBQGOCHXSPKHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)", "smiles": "Nc1ccc(N=Nc2ccc(cc2)S(N)(=O)=O)c(N)c1"}, {"compound_id": 3196015, "pref_name": "SULFOLITHOCHOLYLGLYCINE", "inchikey": "FHXBAFXQVZOILS-OETIFKLTSA-N", "inchi": "InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1", "smiles": "C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S]([O-])(=O)=O"}, {"compound_id": 3237286, "pref_name": "N-TRIDECANOYL-L-HOMSERINE LACTONE", "inchikey": "BWHZLNSEWMAGNV-HNNXBMFYSA-N", "smiles": "CCCCCCCCCCCCC(=O)NC1CCOC1=O"}, {"compound_id": 3434969, "pref_name": "2-[(4-CHLORO-3-METHYLPHENOXY)ACETOXY](PHENYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "SAVRLTHTLZQQJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24ClO6P/c1-15-11-17(9-10-18(15)22)25-12-19(23)28-20(16-7-5-4-6-8-16)29(24)26-13-21(2,3)14-27-29/h4-11,20H,12-14H2,1-3H3", "smiles": "Cc1cc(OCC(=O)OC(c2ccccc2)P3(=O)OCC(C)(C)CO3)ccc1Cl"}, {"compound_id": 3239530, "pref_name": "2-AMINO-5-[[1-(CARBOXYMETHYLAMINO)-3-(1-CHLORO-2,4-DINITROCYCLOHEXA-2,5-DIEN-1-YL)SULFANYL-1-OXOPROPAN-2-YL]AMINO]-5-OXOPENTANOIC ACID", "inchikey": "BPDOULKXPOUAPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN5O10S/c17-16(4-3-8(21(29)30)5-11(16)22(31)32)33-7-10(14(26)19-6-13(24)25)20-12(23)2-1-9(18)15(27)28/h3-5,8-10H,1-2,6-7,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)", "smiles": "C(CC(=NC(CSC1(C=CC(C=C1N(=O)=O)N(=O)=O)Cl)C(=NCC(=O)O)O)O)C(C(=O)O)N"}, {"compound_id": 3228099, "pref_name": "TRAXANOX", "inchikey": "MLCGWPUVZKTVLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6ClN5O2/c14-9-5-6(12-16-18-19-17-12)4-8-10(20)7-2-1-3-15-13(7)21-11(8)9/h1-5H,(H,16,17,18,19)", "smiles": "Clc1cc(cc2C(=O)c3cccnc3Oc12)c4n[nH]nn4"}, {"compound_id": 3439529, "pref_name": "N-CYCLOHEXYL-N-(2-(5-(4-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-3-YLTHIO)ETHYL)CYCLOHEXANAMINE", "inchikey": "VDXYLPPOJYKFBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34N4OS/c1-28-21-14-12-18(13-15-21)22-24-23(26-25-22)29-17-16-27(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h12-15,19-20H,2-11,16-17H2,1H3,(H,24,25,26)", "smiles": "COc1ccc(cc1)c2nc(SCCN(C3CCCCC3)C4CCCCC4)n[nH]2"}, {"compound_id": 3194111, "pref_name": "10-BROMONAPHTH(2,3-C)ACRIDINE-5,8,14(13H)-TRIONE", "inchikey": "PSDLWHWJRYDFNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H10BrNO3/c22-10-5-8-16-15(9-10)20(25)14-7-6-13-17(18(14)23-16)21(26)12-4-2-1-3-11(12)19(13)24/h1-9H,(H,23,25)", "smiles": "Brc1cc2c([nH]c3c4C(=O)c5ccccc5C(=O)c4ccc3c2=O)cc1"}, {"compound_id": 3455477, "pref_name": "N-ISOPROPOXY-2-(5-METHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "LZOHSWHDKIFPJB-MDWZMJQESA-N", "inchi": "InChI=1S/C10H14N4O3/c1-6(2)16-13-8(5-11)10(15)12-9-4-7(3)17-14-9/h6-7H,4H2,1-3H3,(H,12,14,15)/b13-8+", "smiles": "CC(C)O\\N=C(/C#N)\\C(=O)NC1=NOC(C)C1"}, {"compound_id": 3251458, "pref_name": "2-(TRIFLUOROMETHYL)BENZOYL FLUORIDE", "inchikey": "MPSOUKZPIUZZDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F4O/c9-7(13)5-3-1-2-4-6(5)8(10,11)12/h1-4H", "smiles": "O=C(F)C=1C=CC=CC1C(F)(F)F"}, {"compound_id": 3228262, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 5-AMINO-", "inchikey": "PXRKCOCTEMYUEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3H,9H2,(H,10,11,12)", "smiles": "Nc1ccc2C(=O)NC(=O)c2c1"}, {"compound_id": 3248937, "pref_name": "SODIUM 4-(2-ETHYLHEXYL) 1-OCTADECYL 2-SULPHONATOSUCCINATE", "inchikey": "NFZMKXDVVRXKIM-UHFFFAOYSA-M", "inchi": "InChI=1/C30H58O7S.Na/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-36-30(32)28(38(33,34)35)25-29(31)37-26-27(6-3)23-8-5-2;/h27-28H,4-26H2,1-3H3,(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].O=C(OCC(CC)CCCC)CC(C(=O)OCCCCCCCCCCCCCCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3239544, "pref_name": "6,6'-DI-TERT-BUTYL-4,4'-METHYLENEDI-O-CRESOL", "inchikey": "RKLRVTKRKFEVQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32O2/c1-14-9-16(12-18(20(14)24)22(3,4)5)11-17-10-15(2)21(25)19(13-17)23(6,7)8/h9-10,12-13,24-25H,11H2,1-8H3", "smiles": "CC1=CC(CC2=CC(=C(O)C(C)=C2)C(C)(C)C)=CC(=C1O)C(C)(C)C"}, {"compound_id": 3443802, "pref_name": "5-(4-(BENZYLOXY)PHENYL)-3-(4-BROMOPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "VLLQDEBLCQYTHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23BrN2O/c29-24-15-11-22(12-16-24)27-19-28(31(30-27)25-9-5-2-6-10-25)23-13-17-26(18-14-23)32-20-21-7-3-1-4-8-21/h1-18,28H,19-20H2", "smiles": "Brc1ccc(cc1)C2=NN(C(C2)c3ccc(OCc4ccccc4)cc3)c5ccccc5"}, {"compound_id": 3427513, "pref_name": "1-(2-(1H-IMIDAZOL-4-YL)ETHYL)-3-METHYLTHIOUREA ", "inchikey": "MRRGISSXOKOWTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N4S/c1-8-7(12)10-3-2-6-4-9-5-11-6/h4-5H,2-3H2,1H3,(H,9,11)(H2,8,10,12)", "smiles": "C\\N=C(/S)\\NCCc1c[nH]cn1"}, {"compound_id": 3430213, "pref_name": "BIPHENYL-2-YLMETHANAMINE ", "inchikey": "YHXKXVFQHWJYOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2", "smiles": "NCc1ccccc1c2ccccc2"}, {"compound_id": 3218755, "pref_name": "2-PYRIDINAMINE, 5-BROMO-6-METHYL-", "inchikey": "SEOZHXRTVJPQPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7BrN2/c1-4-5(7)2-3-6(8)9-4/h2-3H,1H3,(H2,8,9)", "smiles": "Cc1[nH+]c(N)ccc1Br"}, {"compound_id": 3248501, "pref_name": "TETRASODIUM 2-[[4-[[4-[[6-[(4-AMINOBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-2,5-DIMETHOXYPHENYL]AZO]-6-SULPHONATO-1-NAPHTHYL]AZO]BENZENE-1,4-DISULPHONATE", "inchikey": "YJEUADMQSUSXAD-UHFFFAOYSA-J", "inchi": "InChI=1/C41H32N8O16S4.4Na/c1-64-35-20-33(47-49-39-38(69(61,62)63)16-22-15-24(7-10-27(22)40(39)50)43-41(51)21-3-5-23(42)6-4-21)36(65-2)19-32(35)46-45-31-13-12-30(28-11-8-25(17-29(28)31)66(52,53)54)44-48-34-18-26(67(55,56)57)9-14-37(34)68(58,59)60;;;;/h3-20,50H,42H2,1-2H3,(H,43,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC(OC)=C(N=NC4=CC=C(N=NC5=CC(=CC=C5S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=CC(=CC46)S(=O)(=O)[O-])C=C3OC)C2O)S(=O)(=O)[O-])C7=CC=C(N)C=C7"}, {"compound_id": 3203211, "pref_name": "(2,6-DICHLOROPHENYL) (4-HYDROXYPHENYL) KETONE", "inchikey": "MLWKCPQXHJATBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2O2/c14-10-2-1-3-11(15)12(10)13(17)8-4-6-9(16)7-5-8/h1-7,16H", "smiles": "Oc1ccc(cc1)C(=O)c1c(Cl)cccc1Cl"}, {"compound_id": 3452878, "pref_name": "(E)-5'-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4'H-1',2',4'-TRIAZOL-3'-YL THIO-(4''-CHLORO BENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "ARBPOGPZLMKNIX-BRJLIKDPSA-N", "inchi": "InChI=1S/C23H21ClN6OS2/c1-15(2)19-13-32-22(26-19)21-28-29-23(30(21)18-6-4-3-5-7-18)33-14-20(31)27-25-12-16-8-10-17(24)11-9-16/h3-13,15H,14H2,1-2H3,(H,27,31)/b25-12+", "smiles": "CC(C)c1csc(n1)c2nnc(SCC(=O)N\\N=C\\c3ccc(Cl)cc3)n2c4ccccc4"}, {"compound_id": 3236187, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 14 EO", "inchikey": "FUSDNKWYJSDDRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H94O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-48-21-23-50-25-27-52-29-31-54-33-35-56-37-39-58-41-43-60-45-46-61-44-42-59-40-38-57-36-34-55-32-30-53-28-26-51-24-22-49-20-18-47/h47H,2-46H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3250102, "pref_name": "7-(3-HYDROXYBUTOXY)-3,4,4A,5,6,7,8,8A-OCTAHYDRO-2H-CHROMEN-2-OL", "inchikey": "QFEYWSNHHNNZCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-9(14)6-7-16-11-4-2-10-3-5-13(15)17-12(10)8-11/h9-15H,2-8H2,1H3", "smiles": "CC(CCOC1CCC2CCC(O)OC2C1)O"}, {"compound_id": 3246122, "pref_name": "PROPYLENEIMINE", "inchikey": "OZDGMOYKSFPLSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7N/c1-3-2-4-3/h3-4H,2H2,1H3", "smiles": "CC1CN1"}, {"compound_id": 3208134, "pref_name": "BENZYLCRESOL", "inchikey": "POAKQNVLXHHUDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O/c1-11-6-5-9-13(14(11)15)10-12-7-3-2-4-8-12/h2-9,15H,10H2,1H3", "smiles": "Cc1cccc(Cc2ccccc2)c1O"}, {"compound_id": 3251007, "pref_name": "DIBENZO(A,H)ANTHRACENE 1,2-EPOXIDE", "inchikey": "KRMRQHCFOIRUMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14O/c1-2-4-17-13(3-1)5-7-15-12-19-16(11-18(15)17)8-6-14-9-10-20-22(23-20)21(14)19/h1-12,20,22H", "smiles": "c1ccc2c(c1)ccc1cc3c(ccc4C=CC5C(c34)O5)cc21"}, {"compound_id": 3221608, "pref_name": "BUTANEDIOIC ACID, 2-HYDROXY-, 1,4-BIS(16-METHYLHEPTADECYL) ESTER", "inchikey": "HGKOWIQVWAQWDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H78O5/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-44-39(42)35-38(41)40(43)45-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4/h36-38,41H,5-35H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3241697, "pref_name": "1-METHYL-1-[4-(1-METHYLETHYL)PHENYL]ETHYL HYDROPEROXIDE", "inchikey": "HWCBEGMIBCYKST-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-9(2)10-5-7-11(8-6-10)12(3,4)14-13/h5-9,13H,1-4H3", "smiles": "CC(C)c1ccc(cc1)C(C)(C)OO"}, {"compound_id": 3213871, "pref_name": "1-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-2-BUTENONE", "inchikey": "CESGWWJQUBISDW-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H22/c1-6-8-11(2)13-12(3)9-7-10-14(13,4)5/h6,8-9,13H,2,7,10H2,1,3-5H3/b8-6-/t13-/m1/s1", "smiles": "CC=CC(=C)C1C(C)=CCCC1(C)C"}, {"compound_id": 3428641, "pref_name": "3-EPI-BETULIN", "inchikey": "FVWJYYTZTCVBKE-PGROKZIJSA-N", "inchi": "InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 3233685, "pref_name": "2-BUTENEDIOIC ACID (E)-, DI-C8-18-ALKYL ESTERS", "inchikey": "BVVRPLNLVUMGSL-FMQUCBEESA-N", "inchi": "InChI=1/C24H44O4/c1-3-5-7-9-11-13-15-17-21-27-23(25)19-20-24(26)28-22-18-16-14-12-10-8-6-4-2/h19-20H,3-18,21-22H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCC"}, {"compound_id": 3427272, "pref_name": "8-(2-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)ETHYL)-8-AZASPIRO[4.5]DEC-9-EN-7-ONE ", "inchikey": "NMZPGTCGQWMZBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N3O2/c1-27-20-7-3-2-6-19(20)24-15-12-23(13-16-24)14-17-25-11-10-22(18-21(25)26)8-4-5-9-22/h2-3,6-7,10-11H,4-5,8-9,12-18H2,1H3", "smiles": "COc1ccccc1N2CCN(CCN3C=CC4(CCCC4)CC3=O)CC2"}, {"compound_id": 3431118, "pref_name": "5-((6-ISOPROPYL-4-OXO-4H-CHROMEN-3-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE ", "inchikey": "ILONWAFTAOWDOK-AWNIVKPZSA-N", "inchi": "InChI=1S/C16H13NO4S/c1-8(2)9-3-4-12-11(5-9)14(18)10(7-21-12)6-13-15(19)17-16(20)22-13/h3-8H,1-2H3,(H,17,19,20)/b13-6+", "smiles": "CC(C)c1ccc2OC=C(\\C=C/3\\SC(=O)NC3=O)C(=O)c2c1"}, {"compound_id": 3207656, "pref_name": "2-ETHYL-2-NITRO-1,3-PROPANEDIOL", "inchikey": "YADISKICBOYXFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO4/c1-2-5(3-7,4-8)6(9)10/h7-8H,2-4H2,1H3", "smiles": "CCC(CO)(CO)[N+](=O)[O-]"}, {"compound_id": 3215334, "pref_name": "TRIDECANOL", "inchikey": "XFRVVPUIAFSTFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3", "smiles": "CCCCCCCCCCCCCO"}, {"compound_id": 3427524, "pref_name": "2-(5-METHOXY-1-(PHENYLSULFONYL)-1H-INDOL-3-YL)-N,N-DIMETHYLETHANAMINE ", "inchikey": "AIJIQCBYMBZLJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O3S/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3", "smiles": "COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c3ccccc3"}, {"compound_id": 3244492, "pref_name": "ETHYL 1-METHYL-3-PHENYLPIPERIDINE-3-CARBOXYLATE", "inchikey": "KYWYUHIJUSFICD-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21NO2/c1-3-18-14(17)15(10-7-11-16(2)12-15)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3", "smiles": "O=C(OCC)C1(C=2C=CC=CC2)CN(C)CCC1"}, {"compound_id": 3443022, "pref_name": "(E)-N'-(2-CHLOROBENZYLIDENE)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "AJGSAWYBGXWBNR-WSDLNYQXSA-N", "inchi": "InChI=1S/C20H15ClN6OS/c21-17-10-4-2-7-15(17)12-22-23-19(28)13-29-20-24-25-26-27(20)18-11-5-8-14-6-1-3-9-16(14)18/h1-12H,13H2,(H,23,28)/b22-12+", "smiles": "Clc1ccccc1\\C=N\\NC(=O)CSc2nnnn2c3cccc4ccccc34"}, {"compound_id": 3448514, "pref_name": "2-FURYL N,N,N',N'-TETRAETHYLDIAMIDOPHOSPHATE", "inchikey": "GOCMFDFWNNBITO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23N2O3P/c1-5-13(6-2)18(15,14(7-3)8-4)17-12-10-9-11-16-12/h9-11H,5-8H2,1-4H3", "smiles": "CCN(CC)P(=O)(Oc1occc1)N(CC)CC"}, {"compound_id": 3439944, "pref_name": "3-{5-[4-(4-ETHYL-PIPERAZIN-1-YL)-6-(QUINOLIN-8-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "HPYIRSBFJQGNTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24N8O4S/c1-2-36-13-15-37(16-14-36)26-31-27(40-22-11-5-8-18-9-6-12-30-23(18)22)33-28(32-26)42-29-35-34-24(41-29)20-17-19-7-3-4-10-21(19)39-25(20)38/h3-12,17H,2,13-16H2,1H3", "smiles": "CCN1CCN(CC1)c2nc(Oc3cccc4cccnc34)nc(Sc5oc(nn5)C6=Cc7ccccc7OC6=O)n2"}, {"compound_id": 3240610, "pref_name": "ACETAMIDE, N-(2-CHLOROPHENYL)-2-[[2-(DIETHYLAMINO)ETHYL]ETHYLAMINO]- (9CI)", "inchikey": "MLUILGIMZAVBDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26ClN3O/c1-4-19(5-2)11-12-20(6-3)13-16(21)18-15-10-8-7-9-14(15)17/h7-10H,4-6,11-13H2,1-3H3,(H,18,21)", "smiles": "CCN(CC)CCN(CC)CC(=O)Nc1ccccc1Cl"}, {"compound_id": 3233562, "pref_name": "M-(2-PHENOXYETHOXY)PHENOL", "inchikey": "JZAQIRCTLGLNPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O3/c15-12-5-4-8-14(11-12)17-10-9-16-13-6-2-1-3-7-13/h1-8,11,15H,9-10H2", "smiles": "Oc1cc(OCCOc2ccccc2)ccc1"}, {"compound_id": 3253197, "pref_name": "METHYL (2-HYDROXYPHENYL)ACETATE", "inchikey": "BVBSGGBDFJUSIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5,10H,6H2,1H3", "smiles": "COC(=O)Cc1ccccc1O"}, {"compound_id": 3239352, "pref_name": "FLUOBORIC ACID", "inchikey": "ODGCEQLVLXJUCC-UHFFFAOYSA-O", "inchi": "InChI=1S/BF4/c2-1(3,4)5/q-1/p+1", "smiles": "F[B-](F)(F)F"}, {"compound_id": 3233623, "pref_name": "N,N'-(2-AMINO-5-NITROSOPYRIMIDINE-4,6-DIYL)BISACETAMIDE", "inchikey": "KOMRBHKFIBWHEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N6O3/c1-3(15)10-6-5(14-17)7(11-4(2)16)13-8(9)12-6/h1-2H3,(H4,9,10,11,12,13,15,16)", "smiles": "CC(=O)Nc1nc(N)nc(NC(=O)C)c1N=O"}, {"compound_id": 3219086, "pref_name": "MORPHOLINE, 4-(1-CYCLOHEXEN-1-YL)-", "inchikey": "IIQFBBQJYPGOHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h4H,1-3,5-9H2", "smiles": "C1CCC(=CC1)N1CCOCC1"}, {"compound_id": 3211558, "pref_name": "ISOQUINOL-5-YLAMINE", "inchikey": "DTVYNUOOZIKEEX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2", "smiles": "N=1C=CC=2C(N)=CC=CC2C1"}, {"compound_id": 3458960, "pref_name": "4-[3-(4-FLUORO-PHENYL)-2-(4-FLUORO-PHENYLIMINO)-4-OXO-THIAZOLIDIN-5-YLIDENEMETHYL]-BENZOIC ACID", "inchikey": "JHQUUEVCDORJQF-VOYPSTMSSA-N", "inchi": "InChI=1S/C23H14F2N2O3S/c24-16-5-9-18(10-6-16)26-23-27(19-11-7-17(25)8-12-19)21(28)20(31-23)13-14-1-3-15(4-2-14)22(29)30/h1-13H,(H,29,30)/b20-13+,26-23-", "smiles": "OC(=O)c1ccc(\\C=C/2\\S\\C(=N/c3ccc(F)cc3)\\N(C2=O)c4ccc(F)cc4)cc1"}, {"compound_id": 3241401, "pref_name": "3-[(6-AMINO-2,4,4-TRIMETHYLHEXYL)AMINO]PROPIONONITRILE", "inchikey": "KMSHUCQEMCGTFX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25N3/c1-11(10-15-8-4-6-13)9-12(2,3)5-7-14/h11,15H,4-5,7-10,14H2,1-3H3", "smiles": "N#CCCNCC(C)CC(C)(C)CCN"}, {"compound_id": 3260930, "pref_name": "ARFALASIN", "inchikey": "IBGNPQRJAXAGJH-BNZRSSFDSA-N", "inchi": "InChI=1S/C48H67N13O11/c1-26(2)38(58-41(65)32(12-8-20-53-48(50)51)55-37(64)19-18-36(49)63)44(68)56-33(22-28-14-16-31(62)17-15-28)42(66)59-39(27(3)4)45(69)57-34(23-30-24-52-25-54-30)46(70)61-21-9-13-35(61)43(67)60-40(47(71)72)29-10-6-5-7-11-29/h5-7,10-11,14-17,24-27,32-35,38-40,62H,8-9,12-13,18-23H2,1-4H3,(H2,49,63)(H,52,54)(H,55,64)(H,56,68)(H,57,69)(H,58,65)(H,59,66)(H,60,67)(H,71,72)(H4,50,51,53)/t32-,33-,34-,35?,38-,39-,40-/m0/s1", "smiles": "CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N3CCCC3C(=O)N[C@H](C(O)=O)c4ccccc4"}, {"compound_id": 3441685, "pref_name": "CARBAMOTHIOIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,S-OCTYL ESTER", "inchikey": "HGZBPBZPQKGGGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3O2S2/c1-2-3-4-5-6-7-8-18-12(17)13-11(16)10-9-19-15-14-10/h9H,2-8H2,1H3,(H,13,16,17)", "smiles": "CCCCCCCCSC(=O)NC(=O)c1csnn1"}, {"compound_id": 3429335, "pref_name": "2-(4-((4-CHLORO-4'-METHYLBIPHENYL-2-YL)METHOXY)PHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "YFVKICOQRQSENA-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H31ClN2O3/c1-22-7-9-23(10-8-22)30-17-14-27(35)19-26(30)21-40-29-15-11-24(12-16-29)33-36-31-20-25(34(38)39)13-18-32(31)37(33)28-5-3-2-4-6-28/h7-20,28H,2-6,21H2,1H3,(H,38,39)", "smiles": "Cc1ccc(cc1)c2ccc(Cl)cc2COc3ccc(cc3)c4nc5cc(ccc5n4C6CCCCC6)C(=O)O"}, {"compound_id": 3237721, "pref_name": "PYRIDINE", "inchikey": "JUJWROOIHBZHMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H", "smiles": "c1ccncc1"}, {"compound_id": 3256894, "pref_name": "2,5-BIS[P-CHLOROANILINO]TEREPHTHALIC ACID", "inchikey": "LVTSHUZPPLHMEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14Cl2N2O4/c21-11-1-5-13(6-2-11)23-17-9-16(20(27)28)18(10-15(17)19(25)26)24-14-7-3-12(22)4-8-14/h1-10,23-24H,(H,25,26)(H,27,28)", "smiles": "OC(=O)c1cc(Nc2ccc(Cl)cc2)c(cc1Nc1ccc(Cl)cc1)C(=O)O"}, {"compound_id": 3241461, "pref_name": "ACETIC ACID, MERCAPTO-, HEPTYL ESTER", "inchikey": "GBJFQMKBFBYNPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2S/c1-2-3-4-5-6-7-11-9(10)8-12/h12H,2-8H2,1H3", "smiles": "CCCCCCCOC(=O)CS"}, {"compound_id": 3216732, "pref_name": "SULFAETHOXYPYRIDAZINE", "inchikey": "FFJIWWBSBCOKLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16)", "smiles": "CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1"}, {"compound_id": 3198741, "pref_name": "2,2'-IMINODIPROPANOL", "inchikey": "WCYGORCMAJDYJN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15NO2/c1-5(3-8)7-6(2)4-9/h5-9H,3-4H2,1-2H3", "smiles": "OCC(NC(C)CO)C"}, {"compound_id": 3252651, "pref_name": "PENTANE, 2-BROMO-2-METHYL-", "inchikey": "JXHHVVMPTVKBGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13Br/c1-4-5-6(2,3)7/h4-5H2,1-3H3", "smiles": "CCCC(C)(C)Br"}, {"compound_id": 2321848, "pref_name": "FORMONONETIN", "inchikey": "HKQYGTCOTHHOMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3", "smiles": "COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1"}, {"compound_id": 3426992, "pref_name": "PROTOCATECHUIC ACID", "inchikey": "YQUVCSBJEUQKSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)", "smiles": "OC(=O)c1ccc(O)c(O)c1"}, {"compound_id": 3245783, "pref_name": "PERFLUORO(4A-(CYCLOHEXYLMETHYL)DECAHYDRONAPHTHALENE)", "inchikey": "AKBMBNDRIIVPGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17F30/c18-1-2(19,5(22,23)4(21)10(32,33)15(42,43)17(46,47)16(44,45)11(4,34)35)7(26,27)12(36,37)8(28,29)3(1,20)9(30,31)14(40,41)13(38,39)6(1,24)25", "smiles": "FC(F)(C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F"}, {"compound_id": 3199063, "pref_name": "1-[3-(ALLYLOXY)-2-HYDROXYPROPYL]IMIDAZOLIDIN-2-ONE", "inchikey": "IFFOMWZAZSUOSU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16N2O3/c1-2-5-14-7-8(12)6-11-4-3-10-9(11)13/h2,8,12H,1,3-7H2,(H,10,13)", "smiles": "O=C1NCCN1CC(O)COCC=C"}, {"compound_id": 3428799, "pref_name": "5-ISOPROPYL-1-PROPYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "GYHVBBCGDXQPOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6O2/c1-4-13-30-22(15(2)3)21(24(31)32)20(27-30)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23-25-28-29-26-23/h5-12,15H,4,13-14H2,1-3H3,(H,31,32)(H,25,26,28,29)", "smiles": "CCCn1nc(Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c(C(=O)O)c1C(C)C"}, {"compound_id": 3226878, "pref_name": "2-CHLORO-3-(OCTYLAMINO)-1,4-DIHYDRONAPHTHALENE-1,4-DIONE", "inchikey": "QEFIUSZAQVMYNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClNO2/c1-2-3-4-5-6-9-12-20-16-15(19)17(21)13-10-7-8-11-14(13)18(16)22/h7-8,10-11,20H,2-6,9,12H2,1H3", "smiles": "CCCCCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl"}, {"compound_id": 3245656, "pref_name": "N,N'-DIMETHYLDIPHENYLTHIURAM DISULPHIDE", "inchikey": "RDQQCSOIXMZZQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2S4/c1-17(13-9-5-3-6-10-13)15(19)21-22-16(20)18(2)14-11-7-4-8-12-14/h3-12H,1-2H3", "smiles": "CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1"}, {"compound_id": 3437881, "pref_name": "4-[((Z)-5-(4-BROMOBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3YL)METHYL]BENZOIC ACID", "inchikey": "CYWIZCKHIDJZAA-DHDCSXOGSA-N", "inchi": "InChI=1S/C18H12BrNO4S/c19-14-7-3-11(4-8-14)9-15-16(21)20(18(24)25-15)10-12-1-5-13(6-2-12)17(22)23/h1-9H,10H2,(H,22,23)/b15-9-", "smiles": "OC(=O)c1ccc(CN2C(=O)S\\C(=C/c3ccc(Br)cc3)\\C2=O)cc1"}, {"compound_id": 3204425, "pref_name": "3-BENZOYL-2-HYDROXYHYDRATROPIC ACID", "inchikey": "PNYKSCBMMRTDJD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14O4/c1-10(16(19)20)12-8-5-9-13(15(12)18)14(17)11-6-3-2-4-7-11/h2-10,18H,1H3,(H,19,20)", "smiles": "O=C(O)C(C=1C=CC=C(C(=O)C=2C=CC=CC2)C1O)C"}, {"compound_id": 2320635, "pref_name": "SAPITINIB", "inchikey": "DFJSJLGUIXFDJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)", "smiles": "CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1"}, {"compound_id": 3216029, "pref_name": "TETRABROMOBISPHENOL A DIMETHYL ETHER", "inchikey": "XRQKNNNAKHZPSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Br4O2/c1-17(2,9-5-11(18)15(22-3)12(19)6-9)10-7-13(20)16(23-4)14(21)8-10/h5-8H,1-4H3", "smiles": "COc1c(Br)cc(cc1Br)C(C)(C)c1cc(Br)c(OC)c(Br)c1"}, {"compound_id": 3207376, "pref_name": "DIBENZO[B,E]FLUORANTHENE", "inchikey": "OVYNMPKAJJJORA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-3-9-17-15(7-1)13-21-19-11-5-6-12-20(19)22-14-16-8-2-4-10-18(16)23(17)24(21)22/h1-14H", "smiles": "C1=CC=C2C(=C1)C1=CC3=CC=CC=C3C3=C4C=CC=CC4=CC2=C13"}, {"compound_id": 3236929, "pref_name": "EPN", "inchikey": "AIGRXSNSLVJMEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3", "smiles": "CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1"}, {"compound_id": 3236176, "pref_name": "LACTO-N-DIFUCOHEXAOSE I", "inchikey": "PSJVAGXZRSPYJB-UUXGNFCPSA-N", "inchi": "InChI=1S/C38H65NO29/c1-9-18(46)24(52)28(56)35(59-9)64-16(8-44)32(67-38-33(27(55)22(50)14(6-42)63-38)68-36-29(57)25(53)19(47)10(2)60-36)31(15(7-43)65-37-30(58)26(54)21(49)13(5-41)62-37)66-34-17(39-11(3)45)23(51)20(48)12(4-40)61-34/h7,9-10,12-38,40-42,44,46-58H,4-6,8H2,1-3H3,(H,39,45)/t9-,10-,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37+,38+/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C=O)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3193696, "pref_name": "2,2,3,3,4,4,5,5,6,6-DECAFLUORO-1-(TRIFLUOROMETHYL)PIPERIDINE", "inchikey": "KCOKATNPCXDTEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F13N/c7-1(8)2(9,10)4(13,14)20(6(17,18)19)5(15,16)3(1,11)12", "smiles": "FC1(N(C(C(F)(F)C(C1(F)F)(F)F)(F)F)C(F)(F)F)F"}, {"compound_id": 3460090, "pref_name": "N-(3-HYDROXYPHENYL)-2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ACETAMIDE", "inchikey": "RXXUKDRHWIQYNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4O4/c1-8-13-6-12(16(19)20)15(8)7-11(18)14-9-3-2-4-10(17)5-9/h2-6,17H,7H2,1H3,(H,14,18)", "smiles": "Cc1ncc([N+](=O)[O-])n1CC(=O)Nc2cccc(O)c2"}, {"compound_id": 3238824, "pref_name": "2-HEXYLOCTANOIC ACID", "inchikey": "SQPZLZZLAPHSPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-3-5-7-9-11-13(14(15)16)12-10-8-6-4-2/h13H,3-12H2,1-2H3,(H,15,16)", "smiles": "CCCCCCC(CCCCCC)C(=O)O"}, {"compound_id": 3451428, "pref_name": "2-(2-FLUORO-4-BIPHENYLYL)-N-[2-(2-FLUOROPHENYL)-4-OXO-1,3-THIAZOLIDINE-3-YL]PROPANAMIDE", "inchikey": "QIPPQSIXKWVMJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20F2N2O2S/c1-15(17-11-12-18(21(26)13-17)16-7-3-2-4-8-16)23(30)27-28-22(29)14-31-24(28)19-9-5-6-10-20(19)25/h2-13,15,24H,14H2,1H3,(H,27,30)", "smiles": "CC(C(=O)NN1C(SCC1=O)c2ccccc2F)c3ccc(c(F)c3)c4ccccc4"}, {"compound_id": 3436968, "pref_name": "ETHYL 2-(HYDROXY(FURAN-2-YL)METHYL)OXIRANE-2-CARBOXYLATE", "inchikey": "RJCKCEGWJUTFBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O5/c1-2-13-9(12)10(6-15-10)8(11)7-4-3-5-14-7/h3-5,8,11H,2,6H2,1H3", "smiles": "CCOC(=O)C1(CO1)C(O)c2occc2"}, {"compound_id": 3207762, "pref_name": "1,4:3,6-DIANHYDRO-D-GLUCITOL DIDODECANOATE", "inchikey": "PVLSEUVJZATYSQ-HCTWMNLQSA-N", "inchi": "InChI=1S/C30H54O6/c1-3-5-7-9-11-13-15-17-19-21-27(31)35-25-23-33-30-26(24-34-29(25)30)36-28(32)22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26+,29-,30-/m0/s1", "smiles": "CCCCCCCCCCCC(=O)OC1COC2C(COC12)OC(=O)CCCCCCCCCCC"}, {"compound_id": 3208298, "pref_name": "ETHYL 8-ETHYL-5,6,7,8-TETRAHYDRO-2-METHOXY-5-OXOPYRIDO[2,3-D]PYRIMIDINE-6-CARBOXYLATE", "inchikey": "QVQPCJZXIIWKBT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17N3O4/c1-4-16-7-9(12(18)20-5-2)10(17)8-6-14-13(19-3)15-11(8)16/h6,9H,4-5,7H2,1-3H3", "smiles": "O=C(OCC)C1C(=O)C2=CN=C(N=C2N(CC)C1)OC"}, {"compound_id": 3195135, "pref_name": "2,3,6-TRIMETHOXYBENZALDEHYDE", "inchikey": "APHLYZNGFCQHCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-8-4-5-9(13-2)10(14-3)7(8)6-11/h4-6H,1-3H3", "smiles": "COc1ccc(OC)c(C=O)c1OC"}, {"compound_id": 3444555, "pref_name": "2-[(3,4-DICHLOROBENZYL)THIO]-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE", "inchikey": "VWPUFPLPRWDWTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2N3O3S2/c14-8-2-1-7(5-9(8)15)6-22-13-17-16-12(23-13)10-3-4-11(21-10)18(19)20/h1-5H,6H2", "smiles": "[O-][N+](=O)c1oc(cc1)c2nnc(SCc3ccc(Cl)c(Cl)c3)s2"}, {"compound_id": 3207584, "pref_name": "(E)-3,7-DIMETHYL-2,6-OCTADIENYL 2-METHYLISOCROTONATE", "inchikey": "OGHBUHJLMHQMHS-NHXYFRIFSA-N", "inchi": "InChI=1/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3", "smiles": "CC=C(C)/C(=O)OCC=C(/C)CCC=C(C)C"}, {"compound_id": 3430817, "pref_name": "INUVISCOLIDE", "inchikey": "GTYUWNQOOLJZBM-XLFUENPSSA-N", "inchi": "InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15-/m1/s1", "smiles": "C[C@@]1(O)CC[C@H]2[C@H]1C[C@H]3[C@H](CC2=C)OC(=O)C3=C"}, {"compound_id": 3248929, "pref_name": "METHANESULFONAMIDE, N-[2-[ETHYL(3-METHYL-4-NITROSOPHENYL)AMINO]ETHYL]-", "inchikey": "XWQURWIJAIIPQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3O3S/c1-4-15(8-7-13-19(3,17)18)11-5-6-12(14-16)10(2)9-11/h5-6,9,13H,4,7-8H2,1-3H3", "smiles": "CCN(CCNS(=O)(=O)C)c1cc(C)c(cc1)N=O"}, {"compound_id": 3199985, "pref_name": "(S)-7-AMINO-6,7-DIHYDRO-10-HYDROXY-1,2,3-TRIMETHOXYBENZO[A]HEPTALEN-9(5H)-ONE", "inchikey": "IRVWPZRYDQROLU-ZDUSSCGKSA-N", "inchi": "InChI=1/C19H21NO5/c1-23-16-8-10-4-6-13(20)12-9-15(22)14(21)7-5-11(12)17(10)19(25-3)18(16)24-2/h5,7-9,13H,4,6,20H2,1-3H3,(H,21,22)", "smiles": 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"InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3", "smiles": "CCC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C"}, {"compound_id": 3434546, "pref_name": "L-CARVONE", "inchikey": "ULDHMXUKGWMISQ-SECBINFHSA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1", "smiles": "CC(=C)[C@@H]1CC=C(C)C(=O)C1"}, {"compound_id": 3243294, "pref_name": "(\u00b1)-CINNAMYL(2-HYDROXY-1-METHYL-2-PHENYLETHYL)METHYLAMMONIUM CHLORIDE", "inchikey": "YMJMZFPZRVMNCH-FMIVXFBMSA-N", "inchi": "InChI=1S/C19H23NO/c1-16(19(21)18-13-7-4-8-14-18)20(2)15-9-12-17-10-5-3-6-11-17/h3-14,16,19,21H,15H2,1-2H3/b12-9+", "smiles": "[H+].[Cl-].CC(C(O)c1ccccc1)N(C)CC=Cc2ccccc2;CC(C(O)C1=CC=CC=C1)N(C)CC=CC1=CC=CC=C1;CC(C(O)c1ccccc1)N(C)CC=Cc2ccccc2"}, {"compound_id": 3195755, "pref_name": "(4-CHLOROPHENYL)METHYL 4-HYDROXYBENZOATE", "inchikey": "WAOCEEXLEFNWKA-UHFFFAOYSA-N", "inchi": 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"3-\u00df,17-A,21-TRIHYDROXYPREGN-5-EN-20-ONE 21-ACETATE", "inchikey": "PIGIYBRGSJKHQI-ZGIWMXSJSA-N", "inchi": "InChI=1/C23H34O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h4,16-19,25,27H,5-13H2,1-3H3", "smiles": "O=C(OCC(=O)C1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C)C"}, {"compound_id": 3233868, "pref_name": "[3-[ETHYL(O-TOLYL)AMINO]-2-HYDROXYPROPYL]TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "QIONMFNAXZETLK-UHFFFAOYSA-M", "inchi": "InChI=1/C15H27N2O.ClH/c1-6-16(11-14(18)12-17(3,4)5)15-10-8-7-9-13(15)2;/h7-10,14,18H,6,11-12H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].OC(CN(C=1C=CC=CC1C)CC)C[N+](C)(C)C"}, {"compound_id": 3229153, "pref_name": "4-(CHLOROMETHYL)-2-NITROANISOLE", "inchikey": "DKRYRFRNGLTDMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO3/c1-13-8-3-2-6(5-9)4-7(8)10(11)12/h2-4H,5H2,1H3", "smiles": "COc1c(cc(CCl)cc1)[N+](=O)[O-]"}, {"compound_id": 3200014, "pref_name": "3-METHYL-2,6-DIPHENYLPYRIDINE", "inchikey": "CZJKYAPZMSCBHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N/c1-14-12-13-17(15-8-4-2-5-9-15)19-18(14)16-10-6-3-7-11-16/h2-13H,1H3", "smiles": "Cc1c(nc(cc1)c1ccccc1)c1ccccc1"}, {"compound_id": 2324380, "pref_name": "ALT-2074", "inchikey": "FXRYWOJYVGJZLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NSe/c1-10(2)7-11-12-9-6-4-3-5-8(9)10/h3-6,11H,7H2,1-2H3", "smiles": "CC1(C)CN[Se]c2ccccc21"}, {"compound_id": 3249637, "pref_name": "2,6-DICHLOROPURINE", "inchikey": "RMFWVOLULURGJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)", "smiles": "Clc1nc2c([nH]cn2)c(Cl)n1"}, {"compound_id": 3204318, "pref_name": "5,5'-BI-2-BENZOFURAN-1,1',3,3'-TETRONE", "inchikey": "WKDNYTOXBCRNPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H6O6/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h1-6H", "smiles": "O=C1OC(=O)c2cc(ccc12)c1ccc2C(=O)OC(=O)c2c1"}, {"compound_id": 3429802, "pref_name": "3,3'-((4-HYDROXYPHENYL)METHYLENE)BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "CIFQMYGGABFTLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16O7/c26-14-11-9-13(10-12-14)19(20-22(27)15-5-1-3-7-17(15)31-24(20)29)21-23(28)16-6-2-4-8-18(16)32-25(21)30/h1-12,19,26-28H", "smiles": "OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4ccc(O)cc4)C(=O)Oc5ccccc15"}, {"compound_id": 3221671, "pref_name": "(7-PHENYLSULFONYL-6-NITRO-CHINAZOLIN-4-YL)-(3-CHLOR-4-FLUOR-PHENYL)-AMIN", "inchikey": "IBXBOQKFZSMVOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12ClFN4O4S/c21-15-8-12(6-7-16(15)22)25-20-14-9-18(26(27)28)19(10-17(14)23-11-24-20)31(29,30)13-4-2-1-3-5-13/h1-11H,(H,23,24,25)", "smiles": "[O-][N+](=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1S(=O)(=O)c1ccccc1"}, {"compound_id": 3229162, "pref_name": "2-NAPHTHALENAMINE, 1,3-DIBROMO-", "inchikey": "QXQLGCVWRCXDKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Br2N/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-5H,13H2", "smiles": "Nc1c(Br)c2c(cccc2)cc1Br"}, {"compound_id": 3251220, "pref_name": "PIPERAZINE, 1,4-DINITRO-", "inchikey": "GSUMZAMXDRIYCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N4O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H2", "smiles": "[O-][N+](=O)N1CCN(CC1)[N+](=O)[O-]"}, {"compound_id": 3457304, "pref_name": "(6-CHLORO-1,1-DIOXO-2,3-DIHYDRO-1H-1LAMBDA*6*-IMIDAZO[2,1-B]THIAZOL-5-YL)-MORPHOLIN-4-YL-METHANONE", "inchikey": "AZXXRGHQJCQXKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClN3O4S/c11-8-7(9(15)13-1-4-18-5-2-13)14-3-6-19(16,17)10(14)12-8/h1-6H2", "smiles": "Clc1nc2n(CCS2(=O)=O)c1C(=O)N3CCOCC3"}, {"compound_id": 3435694, "pref_name": "2-ACETAMIDO-N-PROPYLACRYLAMIDE", "inchikey": "HXUADQXEZUCLCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N2O2/c1-4-5-9-8(12)6(2)10-7(3)11/h2,4-5H2,1,3H3,(H,9,12)(H,10,11)", "smiles": "CCCNC(=O)C(=C)NC(=O)C"}, {"compound_id": 3214396, "pref_name": "TRANS-DECAHYDRO-1-METHYLQUINOLINE", "inchikey": "AAARTTJTRNAYHQ-ZJUUUORDSA-N", "inchi": "InChI=1/C10H19N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h9-10H,2-8H2,1H3", "smiles": "N1(C)CCCC2CCCCC12"}, {"compound_id": 3433619, "pref_name": "(+/-)-4,4-DIMETHYL-CIS-3-OXABICYCLO[4.3.0]NON-7-EN-2-ONE", "inchikey": "PTJRUVSNPRYCNO-JGVFFNPUSA-N", "inchi": "InChI=1S/C10H14O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m0/s1", "smiles": "CC1(C)OC(=O)[C@H]2CC=CC[C@@H]12"}, {"compound_id": 3443428, "pref_name": "(E)-1-(2,5-DIMETHOXYPHENYL)-3-(4-METHOXY-3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "OYXHQEQOUXOTIB-QPJJXVBHSA-N", "inchi": "InChI=1S/C18H17NO6/c1-23-13-6-9-17(24-2)14(11-13)16(20)7-4-12-5-8-18(25-3)15(10-12)19(21)22/h4-11H,1-3H3/b7-4+", "smiles": "COc1ccc(OC)c(c1)C(=O)\\C=C\\c2ccc(OC)c(c2)[N+](=O)[O-]"}, {"compound_id": 3196143, "pref_name": "3,5-BIS(TRIFLUOROMETHYL)BENZAMIDE", "inchikey": "YNOPIKHMZIOWHS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H5F6NO/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H2,16,17)", "smiles": "O=C(N)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3450697, "pref_name": "N'-(1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-3-CARBONYL)-N-(4-(TRIFLUOROMETHYL)PHENYL)FORMOHYDRAZONAMIDE", "inchikey": "RCOKBHSJEHAHNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N5O/c21-20(22,23)12-5-7-13(8-6-12)25-11-26-28-19(29)17-9-15-14-3-1-2-4-16(14)27-18(15)10-24-17/h1-8,11,17,24,27H,9-10H2,(H,25,26)(H,28,29)", "smiles": "FC(F)(F)c1ccc(N\\C=N/NC(=O)C2Cc3c(CN2)[nH]c4ccccc34)cc1"}, {"compound_id": 3439490, "pref_name": "[4,5-DIHYDRO-3-(NAPHTH-2-YL)-5-PHENYL-1H-PYRAZOL-1YL]-ETHANONE", "inchikey": "KMWXZPWSTMZZQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N2O/c24-13-12-23-21(17-7-2-1-3-8-17)15-20(22-23)19-11-10-16-6-4-5-9-18(16)14-19/h1-11,13-14,21H,12,15H2", "smiles": "O=CCN1N=C(CC1c2ccccc2)c3ccc4ccccc4c3"}, {"compound_id": 3460295, "pref_name": "N-ISOPROPYL-N-((2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)METHYL)PROPAN-2-AMINE", "inchikey": "MQOLFBVBPYNXFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N4O2/c1-8(2)13(9(3)4)7-14-10(5)12-6-11(14)15(16)17/h6,8-9H,7H2,1-5H3", "smiles": "CC(C)N(Cn1c(C)ncc1[N+](=O)[O-])C(C)C"}, {"compound_id": 3442722, "pref_name": "3-(3-BENZYL-4-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-2,6-DIOXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BENZONITRILE", "inchikey": "SQMGBLDHMOVUDB-WZNAITLGSA-N", "inchi": "InChI=1S/C26H27N3O6/c1-26(2)34-23-22(32-3)21(33-24(23)35-26)19-13-20(30)29(18-11-7-10-17(12-18)14-27)25(31)28(19)15-16-8-5-4-6-9-16/h4-12,19,21-24H,13,15H2,1-3H3/t19?,21-,22+,23-,24-/m1/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C3CC(=O)N(C(=O)N3Cc4ccccc4)c5cccc(c5)C#N"}, {"compound_id": 3235036, "pref_name": "METHYL N-BENZYL-N-(3-METHOXY-3-OXOPROPYL)-BETA-ALANINATE", "inchikey": "KPRYGTMLHJYBFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO4/c1-19-14(17)8-10-16(11-9-15(18)20-2)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3", "smiles": "COC(=O)CCN(CCC(=O)OC)Cc1ccccc1"}, {"compound_id": 3223093, "pref_name": "PROTOANEMONIN", "inchikey": "RNYZJZKPGHQTJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2", "smiles": "C=C1OC(=O)C=C1"}, {"compound_id": 3440215, "pref_name": "5-(4-BROMOPHENOXY)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE O-(2-CHLOROTHIAZOL-5-YL)METHYL OXIME", "inchikey": "NTBMSXQTFPRVPA-HCGXMYGOSA-N", "inchi": "InChI=1S/C16H11BrClF3N4O2S/c1-25-14(27-10-4-2-9(17)3-5-10)12(13(24-25)16(19,20)21)7-23-26-8-11-6-22-15(18)28-11/h2-7H,8H2,1H3/b23-7+", "smiles": "Cn1nc(c(\\C=N\\OCc2cnc(Cl)s2)c1Oc3ccc(Br)cc3)C(F)(F)F"}, {"compound_id": 3429650, "pref_name": "DICOFOL", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H", "smiles": "OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl"}, {"compound_id": 3246046, "pref_name": "2,3',4'-TRICHLOROACETOPHENONE", "inchikey": "BYTZWANJVUAPNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl3O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2", "smiles": "ClCC(=O)c1ccc(Cl)c(Cl)c1"}, {"compound_id": 3446842, "pref_name": "ALPHA-DUNNIONE", "inchikey": "XWPLFOWMVZGBOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-8-15(2,3)11-12(16)9-6-4-5-7-10(9)13(17)14(11)18-8/h4-8H,1-3H3", "smiles": "CC1OC2=C(C(=O)c3ccccc3C2=O)C1(C)C"}, {"compound_id": 3199960, "pref_name": "OCTADECANE-1,9,10-TRIOL", "inchikey": "RGQVEMVVEFTMJD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H38O3/c1-2-3-4-5-8-11-14-17(20)18(21)15-12-9-6-7-10-13-16-19/h17-21H,2-16H2,1H3", "smiles": "OCCCCCCCCC(O)C(O)CCCCCCCC"}, {"compound_id": 3449372, "pref_name": "2-METHOXYBUT-3-ENENITRILE", "inchikey": "HOMWNHKBIKANBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO/c1-3-5(4-6)7-2/h3,5H,1H2,2H3", "smiles": "COC(C=C)C#N"}, {"compound_id": 3203766, "pref_name": "N-ETHYL-N-PHENYL BENZYLAMINE", "inchikey": "HSZCJVZRHXPCIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N/c1-2-16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3", "smiles": "CCN(Cc1ccccc1)c1ccccc1"}, {"compound_id": 3459146, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(4-METHOXYPHENYL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "IDVQRFAWDHNXQB-OVCLIPMQSA-N", "inchi": "InChI=1S/C25H21N3O3S/c1-31-20-13-6-17(7-14-20)8-15-23(29)18-9-11-19(12-10-18)26-24(30)16-32-25-27-21-4-2-3-5-22(21)28-25/h2-15H,16H2,1H3,(H,26,30)(H,27,28)/b15-8+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1"}, {"compound_id": 2319949, "pref_name": "ECHOTHIOPHATE", "inchikey": "BJOLKYGKSZKIGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1", "smiles": "CCOP(=O)(OCC)SCC[N+](C)(C)C"}, {"compound_id": 3438810, "pref_name": "9-(4-PHENYLPIPERAZINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "NQOZWJIUZXXYSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N3O2S/c27-22-20-15-29-13-8-18(20)19-14-16(6-7-21(19)24-22)23(28)26-11-9-25(10-12-26)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,24,27)", "smiles": "O=C(N1CCN(CC1)c2ccccc2)c3ccc4NC(=O)C5=C(CCSC5)c4c3"}, {"compound_id": 3235934, "pref_name": "3-METHYL-2-(METHYLTHIO)BENZOTHIAZOLIUM P-TOLUENESULPHONATE", "inchikey": "SGABZOJLSUJGFH-UHFFFAOYSA-M", "inchi": "InChI=1/C9H10NS2.C7H8O3S/c1-10-7-5-3-4-6-8(7)12-9(10)11-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "CSc1sc2ccccc2[n+]1C.Cc3ccc(cc3)S(=O)(=O)[O-]"}, {"compound_id": 3234994, "pref_name": "BENZENE, 2,4-DIISOCYANATO-1,3,5-TRIS(1-METHYLETHYL)-, POLYMER WITH 2-ISOCYANATO-1,3-BIS(1-METHYLETHYL)BENZENE", "inchikey": "QRVDMPWQMPXKJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O2.C13H17NO/c1-10(2)13-7-14(11(3)4)17(19-9-21)15(12(5)6)16(13)18-8-20;1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h7,10-12H,1-6H3;5-7,9-10H,1-4H3", "smiles": "CC(C)C1=CC=CC(C(C)C)=C1N=C=O.CC(C)C1=CC(C(C)C)=C(N=C=O)C(C(C)C)=C1N=C=O"}, {"compound_id": 3229412, "pref_name": "4-CHLORO-3-METHYLPHENOL", "inchikey": "CFKMVGJGLGKFKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3", "smiles": "Cc1cc(O)ccc1Cl"}, {"compound_id": 3223397, "pref_name": "N-(4-BUTYLPHENYL)-4-[(2-CHLOROPHENYL)AZO]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "OKWOBPOJPZEQBW-UHFFFAOYSA-N", "inchi": "InChI=1/C27H24ClN3O2/c1-2-3-8-18-13-15-20(16-14-18)29-27(33)22-17-19-9-4-5-10-21(19)25(26(22)32)31-30-24-12-7-6-11-23(24)28/h4-7,9-17,32H,2-3,8H2,1H3,(H,29,33)", "smiles": "O=C(NC1=CC=C(C=C1)CCCC)C2=CC=3C=CC=CC3C(N=NC=4C=CC=CC4Cl)=C2O"}, {"compound_id": 3446884, "pref_name": "2-(4-CHLORO-2-FLUOROPHENYL)TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DITHIONE", "inchikey": "AWEAXPJRMRGYHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClFN3S2/c13-8-3-4-10(9(14)7-8)17-11(18)15-5-1-2-6-16(15)12(17)19/h3-4,7H,1-2,5-6H2", "smiles": "Fc1cc(Cl)ccc1N2C(=S)N3CCCCN3C2=S"}, {"compound_id": 3201015, "pref_name": "BENZENE, 1-(CHLOROMETHYL)-2,4-DIMETHYL-", "inchikey": "BETNPSBTDMBHCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6H2,1-2H3", "smiles": "Cc1cc(C)c(CCl)cc1"}, {"compound_id": 3255642, "pref_name": "O,O,O-TRIETHYL PHOSPHOROTHIOATE", "inchikey": "QTPJMTACJMLPLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15O3PS/c1-4-7-10(11,8-5-2)9-6-3/h4-6H2,1-3H3", "smiles": "CCOP(=S)(OCC)OCC"}, {"compound_id": 3443394, "pref_name": "7,7-DIMETHYL-4-(2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-1-PHENYL-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "PWKHIZAZOXCCNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N3O2S/c1-25(2)13-19-21(20(29)14-25)22(27-24(31)28(19)16-9-4-3-5-10-16)17-12-15-8-6-7-11-18(15)26-23(17)30/h3-12,22H,13-14H2,1-2H3,(H,26,30)(H,27,31)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C(=S)NC2C3=Cc4ccccc4NC3=O)c5ccccc5"}, {"compound_id": 2324592, "pref_name": "SABIZABULIN", "inchikey": "WQGVHOVEXMOLOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O4/c1-26-17-8-12(9-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-10-22-15-7-5-4-6-13(14)15/h4-11,22H,1-3H3,(H,23,24)", "smiles": "COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc(OC)c1OC"}, {"compound_id": 3452161, "pref_name": "4-{4-[2-AMINO-6-(4-FLUORO-PHENYL)-PYRIMIDIN-4-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "OIRGOSFGTDMPKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17FN4O2/c26-17-9-5-15(6-10-17)20-13-21(30-25(27)29-20)16-7-11-18(12-8-16)28-22-14-24(31)32-23-4-2-1-3-19(22)23/h1-14,28H,(H2,27,29,30)", "smiles": "Nc1nc(cc(n1)c2ccc(NC3=CC(=O)Oc4ccccc34)cc2)c5ccc(F)cc5"}, {"compound_id": 3254134, "pref_name": "4-(5-HYDROXY-7-SULPHO-2-NAPHTHYLAMINO)PHENOXYACETIC ACID", "inchikey": "UOOVTNANMSPSAX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15NO7S/c20-17-9-15(27(23,24)25)8-11-7-13(3-6-16(11)17)19-12-1-4-14(5-2-12)26-10-18(21)22/h1-9,19-20H,10H2,(H,21,22)(H,23,24,25)", "smiles": "O=C(O)COC1=CC=C(C=C1)NC=2C=CC3=C(O)C=C(C=C3C2)S(=O)(=O)O"}, {"compound_id": 3222744, "pref_name": "SOMATOTROPIN RELEASING HORMONE (1-45), 27-LEU-45-GLY-", "inchikey": "IVGWQGJDNNGQTP-FWWAFOOOSA-N", "inchi": 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"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(O)=O"}, {"compound_id": 3217084, "pref_name": "C14-LAS B M=7, N=6", "inchikey": "HFNZFDCGFGXPHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O3S/c1-3-5-7-9-11-13-18(12-10-8-6-4-2)19-14-16-20(17-15-19)24(21,22)23/h14-18H,3-13H2,1-2H3,(H,21,22,23)", "smiles": "OS(C1=CC=C(C(CCCCCC)CCCCCCC)C=C1)(=O)=O"}, {"compound_id": 3437091, "pref_name": "2-(5,7-DIBROMO-2,3-DIOXO-2,3-DIHYDRO-1H-INDOL-1-YL)-N-(2-METHYLPHENYL)ACETAMIDE", "inchikey": "BJRIDJBACNFDAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Br2N2O3/c1-9-4-2-3-5-13(9)20-14(22)8-21-15-11(16(23)17(21)24)6-10(18)7-12(15)19/h2-7H,8H2,1H3,(H,20,22)", "smiles": "Cc1ccccc1NC(=O)CN2C(=O)C(=O)c3cc(Br)cc(Br)c23"}, {"compound_id": 3434215, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(METHYLTHIO)-5-(2,2,2-TRICHLORO-1-METHOXYETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "AZHPOXORCNASRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl5F3N4OS/c1-28-13(14(18,19)20)25-12-11(29-2)9(5-24)26-27(12)10-7(16)3-6(4-8(10)17)15(21,22)23/h3-4,13,25H,1-2H3", "smiles": "COC(Nc1c(SC)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)C(Cl)(Cl)Cl"}, {"compound_id": 3217174, "pref_name": "HYPOPHOSPHORIC ACID", "inchikey": "TVZISJTYELEYPI-UHFFFAOYSA-N", "inchi": "InChI=1S/H4O6P2/c1-7(2,3)8(4,5)6/h(H2,1,2,3)(H2,4,5,6)", "smiles": "OP(O)(=O)P(O)(O)=O"}, {"compound_id": 3442758, "pref_name": "3-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)-2-STYRYLQUINAZOLIN-4(3H)-ONE", "inchikey": "RIYWFIYOOZNJQE-FOCLMDBBSA-N", "inchi": "InChI=1S/C24H16N4O2/c29-23-19-13-7-8-14-20(19)25-21(16-15-17-9-3-1-4-10-17)28(23)24-27-26-22(30-24)18-11-5-2-6-12-18/h1-16H/b16-15+", "smiles": "O=C1N(C(=Nc2ccccc12)\\C=C\\c3ccccc3)c4oc(nn4)c5ccccc5"}, {"compound_id": 3429666, "pref_name": "DIHYDROTANSHINONE I", "inchikey": "HARGZZNYNSYSGJ-JTQLQIEISA-N", "inchi": "InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1", "smiles": "C[C@H]1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc34"}, {"compound_id": 3213312, "pref_name": "3-HYDROXYNONYL ISOBUTYRATE", "inchikey": "BKLLEFBQDROZNE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O3/c1-4-5-6-7-8-12(14)9-10-16-13(15)11(2)3/h11-12,14H,4-10H2,1-3H3", "smiles": "O=C(OCCC(O)CCCCCC)C(C)C"}, {"compound_id": 3433606, "pref_name": "(+/-)-TRANS-9-BUTYRYL-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "YLTJPDQOEDOCMD-YWVKMMECSA-N", "inchi": "InChI=1S/C12H18O4/c1-2-4-10(13)16-9-6-3-5-8-7-15-12(14)11(8)9/h8-9,11H,2-7H2,1H3/t8-,9+,11+/m1/s1", "smiles": "CCCC(=O)O[C@H]1CCC[C@@H]2COC(=O)[C@H]12"}, {"compound_id": 3212933, "pref_name": "4-ETHOXY-4'-PROPYL-1,1'-BI(CYCLOHEXANE)", "inchikey": "WFNGXXFOYRNZIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18-4-2/h14-17H,3-13H2,1-2H3/t14-,15-,16-,17+", "smiles": "CCCC1CCC(CC1)C1CCC(CC1)OCC"}, {"compound_id": 3444956, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[2-[N-(6-METHOXYPYRIDAZINE-3-YL)-N-(4-AMINOBENZENESULFONYL)]AMINO]ETHYLPIPERAZINE", "inchikey": "WWGDJRHSGVLOJZ-SSEXGKCCSA-N", "inchi": 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PIGMENT BLUE 19", "inchikey": "VOMZUJSUTZAURW-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H27N3O3S/c1-22-21-25(15-20-29(22)33)32(23-11-16-27(17-12-23)34-26-7-3-2-4-8-26)24-13-18-28(19-14-24)35-30-9-5-6-10-31(30)39(36,37)38/h2-21,34H,33H2,1H3,(H,36,37,38)/b32-24-,35-28+", "smiles": "Cc1c(N)ccc(c1)C(=C1C=CC(=Nc2c(cccc2)S(=O)(=O)O)C=C1)c1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3216867, "pref_name": "BENZENEPROPANAL, .BETA.-METHYL-3-(1-METHYLETHENYL)-", "inchikey": "YYANKIXCOSAFMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O/c1-10(2)12-5-4-6-13(9-12)11(3)7-8-14/h4-6,8-9,11H,1,7H2,2-3H3", "smiles": "CC(CC=O)c1cccc(c1)C(C)=C"}, {"compound_id": 3448504, "pref_name": "N-[[3-[(2-CHLOROPHENYL)METHYL]-2-FURYL]OXY-(DIETHYLAMINO)PHOSPHORYL]-N-ETHYL-ETHANAMINE", "inchikey": "DROHURXGBDUHJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN2O3P/c1-5-21(6-2)26(23,22(7-3)8-4)25-19-17(13-14-24-19)15-16-11-9-10-12-18(16)20/h9-14H,5-8,15H2,1-4H3", "smiles": "CCN(CC)P(=O)(Oc1occc1Cc2ccccc2Cl)N(CC)CC"}, {"compound_id": 3234419, "pref_name": "3-(1-NAPHTHYLAMINO)PROPANE-1,2-DIOL", "inchikey": "FFDICKQFLGMKFP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15NO2/c15-9-11(16)8-14-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14-16H,8-9H2", "smiles": "OCC(O)CNC1=CC=CC=2C=CC=CC21"}, {"compound_id": 3224676, "pref_name": "FURAN, 2-ETHENYLTETRAHYDRO-2-METHYL-5-(1-METHYLETHENYL)-", "inchikey": "XIGFNCYVSHOLIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,9H,1-2,6-7H2,3-4H3", "smiles": "CC(=C)C1CCC(C)(O1)C=C"}, {"compound_id": 3234700, "pref_name": "OCTAHYDRO-5,5-DIMETHYLNAPHTHALENE-2-METHYL ACETATE", "inchikey": "GLQXVPUVIVULNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-11(16)17-10-12-6-7-14-13(9-12)5-4-8-15(14,2)3/h12H,4-10H2,1-3H3", "smiles": "CC(=O)OCC1CCC2=C(CCCC2(C)C)C1"}, {"compound_id": 3216019, "pref_name": "BIS(2,2-DIMETHOXYETHYL)AMINE", "inchikey": "OMMFDGDFQAYQFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO4/c1-10-7(11-2)5-9-6-8(12-3)13-4/h7-9H,5-6H2,1-4H3", "smiles": "COC(CNCC(OC)OC)OC"}, {"compound_id": 3450110, "pref_name": "1-(3-(ALLYLOXY)PROPOXY)-4-PHENOXYBENZENE", "inchikey": "AINHTKLJSKMPIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O3/c1-2-13-19-14-6-15-20-16-9-11-18(12-10-16)21-17-7-4-3-5-8-17/h2-5,7-12H,1,6,13-15H2", "smiles": "C=CCOCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3223067, "pref_name": "2-BUTENOIC ACID, 3-AMINO-, 1-METHYLETHYL ESTER", "inchikey": "YCKAGGHNUHZKCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3", "smiles": "CC(C)OC(=O)C=C(C)N"}, {"compound_id": 3257469, "pref_name": "[4-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE", "inchikey": "CHGYICZMKKIHQI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8F3NO/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H2,13,14)", "smiles": "O=C(N)CC1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3242888, "pref_name": "2,3-BUTANEDIOL, 1,4-DIMERCAPTO-, (2R,3S)-REL-", "inchikey": "VHJLVAABSRFDPM-ZXZARUISSA-N", "inchi": "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+", "smiles": "O[C@H](CS)[C@@H](O)CS"}, {"compound_id": 3232161, "pref_name": "METHANOL, PHOSPHINIDYNETRIS-", "inchikey": "JMXMXKRNIYCNRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9O3P/c4-1-7(2-5)3-6/h4-6H,1-3H2", "smiles": "OCP(CO)CO"}, {"compound_id": 3250442, "pref_name": "C.I. DISPERSE BLUE 60", "inchikey": "WBCXRDHKXHADQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O5/c1-28-8-4-7-23-19(26)13-14(20(23)27)16(22)12-11(15(13)21)17(24)9-5-2-3-6-10(9)18(12)25/h2-3,5-6H,4,7-8,21-22H2,1H3", "smiles": "COCCCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1ccccc1c3=O"}, {"compound_id": 3194660, "pref_name": "1-(4-(1H-BENZIMIDAZOL-2-YLTHIO)PHENYL)ETHAN-1-ONE", "inchikey": "JVRNMSKCMXSFDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2OS/c1-10(18)11-6-8-12(9-7-11)19-15-16-13-4-2-3-5-14(13)17-15/h2-9H,1H3,(H,16,17)", "smiles": "CC(=O)c1ccc(Sc2nc3ccccc3[nH]2)cc1"}, {"compound_id": 3228508, "pref_name": "N-(PHENYLMETHYL)PERFLUOROBUTANAMIDE", "inchikey": "JGYHLDPCXQPJCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F7NO/c12-9(13,10(14,15)11(16,17)18)8(20)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,19,20)", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(=O)NCC1=CC=CC=C1"}, {"compound_id": 3451379, "pref_name": "4-O-BENZOYL-ALPHA-TETRALONE", "inchikey": "UXGXMFMMUKAXQJ-INIZCTEOSA-N", "inchi": "InChI=1S/C17H14O3/c18-15-10-11-16(14-9-5-4-8-13(14)15)20-17(19)12-6-2-1-3-7-12/h1-9,16H,10-11H2/t16-/m0/s1", "smiles": "O=C(O[C@H]1CCC(=O)c2ccccc12)c3ccccc3"}, {"compound_id": 3197159, "pref_name": "BENZO(C)PHENANTHREN-2-OL", "inchikey": "WCFYKAAKPJSBFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O/c19-15-10-9-13-6-8-14-7-5-12-3-1-2-4-16(12)18(14)17(13)11-15/h1-11,19H", "smiles": "OC1=CC2=C(C=C1)C=CC1=C2C2=CC=CC=C2C=C1"}, {"compound_id": 3460423, "pref_name": "(S,E)-N-BENZYL-7-METHOXYTETRADEC-4-ENAMIDE", "inchikey": "SCAQXXCPBYCHQF-HSRJRILOSA-N", "inchi": "InChI=1S/C22H35NO2/c1-3-4-5-6-11-16-21(25-2)17-12-8-13-18-22(24)23-19-20-14-9-7-10-15-20/h7-10,12,14-15,21H,3-6,11,13,16-19H2,1-2H3,(H,23,24)/b12-8+/t21-/m0/s1", "smiles": "CCCCCCC[C@@H](C\\C=C\\CCC(=O)NCc1ccccc1)OC"}, {"compound_id": 3221404, "pref_name": "2,4-PENTANEDIONE, 3-CHLORO-", "inchikey": "VLRGXXKFHVJQOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3", "smiles": "CC(=O)C(Cl)C(=O)C"}, {"compound_id": 3204165, "pref_name": "9\u00df,10A-CHOLESTA-5,7-DIEN-3\u00df-OL", "inchikey": "UCTLRSWJYQTBFZ-XMVWLVNMSA-N", "inchi": "InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C"}, {"compound_id": 3260175, "pref_name": "1-METHYLPENTADECYL 5-OXO-L-PROLINATE", "inchikey": "XPTUNYJQBDNKTK-GGYWPGCISA-N", "inchi": "InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)25-21(24)19-16-17-20(23)22-19/h18-19H,3-17H2,1-2H3,(H,22,23)/t18-,19-/m1/s1", "smiles": "CCCCCCCCCCCCCCC(C)OC(=O)C1CCC(=O)N1"}, {"compound_id": 3200830, "pref_name": "OXODIPINE", "inchikey": "MSOAVHHAZCMHDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO6/c1-5-24-19(22)15-11(3)20-10(2)14(18(21)23-4)16(15)12-7-6-8-13-17(12)26-9-25-13/h6-8,16,20H,5,9H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c1cccc2c1OCO2)C(=O)OC)C"}, {"compound_id": 3241176, "pref_name": "TRIDECANENITRILE", "inchikey": "WKJHMKQSIBMURP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-12H2,1H3", "smiles": "CCCCCCCCCCCCC#N"}, {"compound_id": 3235849, "pref_name": "3-(2-CHLORO-4-ISOCYANATOPHENYL)-5-(1,1-DIMETHYLETHYL)-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "WSQMDTRLPZJJGY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12ClN3O3/c1-13(2,3)11-16-17(12(19)20-11)10-5-4-8(15-7-18)6-9(10)14/h4-6H,1-3H3", "smiles": "O=C=NC1=CC=C(C(Cl)=C1)N2N=C(OC2=O)C(C)(C)C"}, {"compound_id": 3430620, "pref_name": "N-(3-BENZYL-6-(TERT-BUTYL)-3,4-DIHYDRO-4-OXOTHIENO[2,3-E]PYRIMIDIN-2-YL)-4-CHLORO-2-MERCAPTO-5-METHYLBENZENESULFONAMIDE ", "inchikey": "ACCBVUFBGZWJHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24ClN3O3S3/c1-14-10-19(18(32)11-16(14)25)34(30,31)27-23-26-17-12-20(24(2,3)4)33-21(17)22(29)28(23)13-15-8-6-5-7-9-15/h5-12,32H,13H2,1-4H3,(H,26,27)", "smiles": "Cc1cc(c(S)cc1Cl)S(=O)(=O)NC2=Nc3cc(sc3C(=O)N2Cc4ccccc4)C(C)(C)C"}, {"compound_id": 3228573, "pref_name": 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"smiles": "CCON1C(=S)NC(=O)C(=C1Sc2cc(Cl)cc(Cl)c2)CC"}, {"compound_id": 3250837, "pref_name": "2-METHYLBUTYL METHACRYLATE", "inchikey": "SESQOVINGFJWQN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-5-8(4)6-11-9(10)7(2)3/h8H,2,5-6H2,1,3-4H3", "smiles": "O=C(OCC(C)CC)C(=C)C"}, {"compound_id": 3196536, "pref_name": "3-CHLORO-A-METHYLBENZYL ALCOHOL", "inchikey": "QYUQVBHGBPRDKN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3", "smiles": "ClC1=CC=CC(=C1)C(O)C"}, {"compound_id": 3434501, "pref_name": "(3S,7S,9AS)-3-((S)-(S)-METHOXY)-1,1,7-TRIMETHYL-DECAHYDRO-3A,7-METHANO-CYCLOPENTACYCLOOCTEN-6-OL", "inchikey": "CINURJJDMOKVMD-IICXDKKESA-N", "inchi": "InChI=1S/C16H28O2/c1-14(2)9-13(18-4)16-8-6-12(17)15(3,10-16)7-5-11(14)16/h11-13,17H,5-10H2,1-4H3/t11-,12-,13-,15-,16-/m0/s1", "smiles": "CO[C@H]1CC(C)(C)[C@@H]2CC[C@@]3(C)C[C@]12CC[C@@H]3O"}, {"compound_id": 3217012, "pref_name": "2,2'-OXYBIS(ETHYLAMINE)", "inchikey": "GXVUZYLYWKWJIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2", "smiles": "NCCOCCN"}, {"compound_id": 3237292, "pref_name": "PHENYLBUTAZONE TRIMETHYLGALLATE", "inchikey": "LAVQJQXAUQINRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N2O6/c1-5-6-17-23-27(32)30(21-13-9-7-10-14-21)31(22-15-11-8-12-16-22)28(23)37-29(33)20-18-24(34-2)26(36-4)25(19-20)35-3/h7-16,18-19H,5-6,17H2,1-4H3", "smiles": "CCCCc1c(OC(=O)c2cc(OC)c(OC)c(OC)c2)n(n(c1=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3231937, "pref_name": "DECAHYDRO-5,5,8A-TRIMETHYL-2-NAPHTHYL ACETATE", "inchikey": "RFEUMWKMELDWIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O2/c1-11(16)17-12-6-7-13-14(2,3)8-5-9-15(13,4)10-12/h12-13H,5-10H2,1-4H3", "smiles": "CC(=O)OC1CCC2C(C)(C)CCCC2(C)C1"}, {"compound_id": 3258671, "pref_name": "METHYL 9-DECENOATE", "inchikey": "SBIGSHCJXYGFMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3H,1,4-10H2,2H3", "smiles": "COC(=O)CCCCCCCC=C"}, {"compound_id": 3239824, "pref_name": "1-(3-AMINOPHENYL)ETHANOL", "inchikey": "QPKNDHZQPGMLCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,9H2,1H3", "smiles": "OC(C=1C=CC=C(N)C1)C"}, {"compound_id": 3456852, "pref_name": "2-BROMO-6-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)BENZOIC ACID", "inchikey": "JZAAFTATFMWHFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Sc2cccc(Br)c2C(=O)O)n1"}, {"compound_id": 3251269, "pref_name": "17-BROMO-6\u00df,9-DIFLUORO-11\u00df,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "VTFJMRXTPUUIRK-QODHSQIYSA-N", "inchi": "InChI=1/C22H27BrF2O4/c1-11-6-13-14-8-16(24)15-7-12(27)4-5-19(15,2)22(14,25)17(28)9-20(13,3)21(11,23)18(29)10-26/h4-5,7,11,13-14,16-17,26,28H,6,8-10H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(Br)(C(=O)CO)C4(C)CC(O)C32F)C"}, {"compound_id": 3458724, "pref_name": "3-(4-(1-BENZYLPIPERIDIN-4-YLOXY)PHENYL)-6,7-DIMETHOXY-4H-CHROMEN-4-ONE", "inchikey": "BIKQENFVXXAJHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29NO5/c1-32-27-16-24-26(17-28(27)33-2)34-19-25(29(24)31)21-8-10-22(11-9-21)35-23-12-14-30(15-13-23)18-20-6-4-3-5-7-20/h3-11,16-17,19,23H,12-15,18H2,1-2H3", "smiles": "COc1cc2OC=C(C(=O)c2cc1OC)c3ccc(OC4CCN(Cc5ccccc5)CC4)cc3"}, {"compound_id": 3455690, "pref_name": "N-ETHOXY-2-(5-METHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "WQQYIFPYEXHOAF-KPKJPENVSA-N", "inchi": "InChI=1S/C9H12N4O3/c1-3-15-12-7(5-10)9(14)11-8-4-6(2)16-13-8/h6H,3-4H2,1-2H3,(H,11,13,14)/b12-7+", "smiles": "CCO\\N=C(/C#N)\\C(=O)NC1=NOC(C)C1"}, {"compound_id": 3259958, "pref_name": "1 , 2 , 3 , 5 , 7 , 8-HEXACHLORONAPHTHALENE", "inchikey": "JPQLLIUTUFJWMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H2Cl6/c11-4-2-6(13)8(14)7-3(4)1-5(12)9(15)10(7)16/h1-2H", "smiles": "Clc1cc(Cl)c2cc(Cl)c(Cl)c(Cl)c2c1Cl"}, {"compound_id": 3201189, "pref_name": "2,5-DINITROPHENOL", "inchikey": "UWEZBKLLMKVIPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H", "smiles": "Oc1c(ccc(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3240868, "pref_name": "C7-DATS", "inchikey": "QYBZLYLYFRDAFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3S/c1-3-10-5-4-9(2)12-7-6-11(8-13(10)12)17(14,15)16/h6-10H,3-5H2,1-2H3,(H,14,15,16)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2C)CC"}, {"compound_id": 3431112, "pref_name": "1-(9H-PYRIDO[3,4-B]INDOL-3-YL)BUTAN-1-ONE", "inchikey": "QIZPCEVRKTWHIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O/c1-2-5-15(18)13-8-11-10-6-3-4-7-12(10)17-14(11)9-16-13/h3-4,6-9,17H,2,5H2,1H3", "smiles": "CCCC(=O)c1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3440295, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-(FURAN-2-YLMETHYLAMINO)-4-METHYLPENT-2-ENOATE", "inchikey": "WZASWCXMQHHJJZ-PFONDFGASA-N", "inchi": "InChI=1S/C16H22N2O4/c1-4-20-8-9-22-16(19)14(10-17)15(12(2)3)18-11-13-6-5-7-21-13/h5-7,12,18H,4,8-9,11H2,1-3H3/b15-14-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1occc1)\\C(C)C)\\C#N"}, {"compound_id": 3193066, "pref_name": "<U+03B3>,4-DIMETHYLCYCLOHEXANEPROPANOL", "inchikey": "KSOWZKVMSYHUKI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h9-12H,3-8H2,1-2H3", "smiles": "OCCC(C)C1CCC(C)CC1"}, {"compound_id": 3438199, "pref_name": "N-[5-(4-FLUOROBENZYL)-[1,3,4]THIADIAZOL-2-YL]-2-MORPHOLIN-4-YL-ACETAMIDE", "inchikey": "XMRHBJURJZNOCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17FN4O2S/c16-12-3-1-11(2-4-12)9-14-18-19-15(23-14)17-13(21)10-20-5-7-22-8-6-20/h1-4H,5-10H2,(H,17,19,21)", "smiles": "Fc1ccc(Cc2nnc(NC(=O)CN3CCOCC3)s2)cc1"}, {"compound_id": 3193725, "pref_name": "2-METHYLPENT-2-EN-1-OL", "inchikey": "KIKXGIRAIYTCRB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O/c1-3-4-6(2)5-7/h4,7H,3,5H2,1-2H3", "smiles": "OCC(=CCC)C"}, {"compound_id": 2125793, "pref_name": "ANAGLIPTIN", "inchikey": "LDXYBEHACFJIEL-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1", "smiles": "Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1"}, {"compound_id": 3229386, "pref_name": "[(3-AMMONIO-4-HYDROXYPHENYL)METHYL]AMMONIUM SULPHATE", "inchikey": "FYGIYZMEKMHYIU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O.H2O4S/c8-4-5-1-2-7(10)6(9)3-5;1-5(2,3)4/h1-3,10H,4,8-9H2;(H2,1,2,3,4)", "smiles": "O=S(=O)([O-])[O-].OC1=CC=C(C=C1[NH3+])C[NH3+]"}, {"compound_id": 3244663, "pref_name": "CARBONIC DIHYDRAZIDE", "inchikey": "XEVRDFDBXJMZFG-UHFFFAOYSA-N", "inchi": "InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)", "smiles": "NNC(=O)NN"}, {"compound_id": 3446024, "pref_name": "(Z)-5-(4-(2-(4-BROMOPHENOXY)ETHOXY)BENZYLIDENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "WWABNYBSLCBZLI-WJDWOHSUSA-N", "inchi": "InChI=1S/C18H14BrNO4S/c19-13-3-7-15(8-4-13)24-10-9-23-14-5-1-12(2-6-14)11-16-17(21)20-18(22)25-16/h1-8,11H,9-10H2,(H,20,21,22)/b16-11-", "smiles": "Brc1ccc(OCCOc2ccc(\\C=C\\3/SC(=O)NC3=O)cc2)cc1"}, {"compound_id": 3193084, "pref_name": "P-METHOXYBENZYL CARBAZATE", "inchikey": "JKBMMHKEAGEILO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O3/c1-13-8-4-2-7(3-5-8)6-14-9(12)11-10/h2-5H,6,10H2,1H3,(H,11,12)", "smiles": "COc1ccc(COC(=O)NN)cc1"}, {"compound_id": 3200900, "pref_name": "6-NITRO-2,3-DIPHENYLQUINOXALINE", "inchikey": "QSJFEWWENJXUCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13N3O2/c24-23(25)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(21-17)14-7-3-1-4-8-14/h1-13H", "smiles": "O=N(=O)c1ccc2c(c1)nc(c(n2)c1ccccc1)c1ccccc1"}, {"compound_id": 3244593, "pref_name": "BENZOIC ACID, 4-HYDROXY-, 3-METHYLBUTYL ESTER", "inchikey": "KSHVDKDQYBNSAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10/h3-6,9,13H,7-8H2,1-2H3", "smiles": "CC(C)CCOC(=O)c1ccc(O)cc1"}, {"compound_id": 3213952, "pref_name": "9-PHOSPHABICYCLO[4.2.1]NONANE", "inchikey": "RTWRUXIOIPQRRE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15P/c1-2-4-8-6-5-7(3-1)9-8/h7-9H,1-6H2", "smiles": "P1C2CCCCC1CC2"}, {"compound_id": 3427479, "pref_name": "DESCYANOTHIACLOPRID", "inchikey": "WJLMZDWUGGHQEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN3S/c10-8-2-1-7(5-12-8)6-13-3-4-14-9(13)11/h1-2,5,11H,3-4,6H2", "smiles": "Clc1ccc(CN2CCSC2=N)cn1"}, {"compound_id": 3219590, "pref_name": "ETHANOL, 2,2'-IMINOBIS-, MONOESTER WITH BORIC ACID", "inchikey": "JKAFRCMYEOOOLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12BNO4/c7-3-1-6-2-4-10-5(8)9/h6-9H,1-4H2", "smiles": "OCCNCCOB(O)O"}, {"compound_id": 3197257, "pref_name": "4,5-DICHLORO-2-NITROANILINE", "inchikey": "FSGTULQLEVAYRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2", "smiles": "Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-]"}, {"compound_id": 3216572, "pref_name": "1-AMINO-4-[(3-METHOXYPHENYL)AMINO]ANTHRAQUINONE", "inchikey": "UNQABTJUSVYLOV-UHFFFAOYSA-N", "inchi": "InChI=1/C21H16N2O3/c1-26-13-6-4-5-12(11-13)23-17-10-9-16(22)18-19(17)21(25)15-8-3-2-7-14(15)20(18)24/h2-11,23H,22H2,1H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(N)C13)NC=4C=CC=C(OC)C4"}, {"compound_id": 3212658, "pref_name": "4-HYDROXY-RILUZOLE", "inchikey": "GXFFABIWILZVMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F3N2O2S/c9-8(10,11)15-3-1-4(14)6-5(2-3)16-7(12)13-6/h1-2,14H,(H2,12,13)", "smiles": "c1c(cc2c(c1O)[nH]c(=N)s2)OC(F)(F)F"}, {"compound_id": 3199632, "pref_name": "(3Z)-HEX-3-EN-1-YL CYCLOPROPANECARBOXYLATE", "inchikey": "AQALQDMWXUIMHX-ARJAWSKDSA-N", "smiles": "C1(CC1)C(=O)OCCC=C/CC"}, {"compound_id": 3452399, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-9A,11A-DIMETHYL-1-(3-METHYLBUTANOYL)-3,3A,3B,4,5,8,9,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDIN-7(2H)-ONE", "inchikey": "XUEIZFLCTVGAEF-XEAGOBSMSA-N", "inchi": "InChI=1S/C23H35NO2/c1-14(2)11-20(26)19-6-5-17-16-13-24-21-12-15(25)7-9-23(21,4)18(16)8-10-22(17,19)3/h12,14,16-19,24H,5-11,13H2,1-4H3/t16-,17-,18-,19+,22-,23+/m0/s1", "smiles": "CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3244390, "pref_name": "1-BENZYL-5-PHENYLBARBITURIC ACID", "inchikey": "KCWWCWMGJOWTMY-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N2O3/c20-15-14(13-9-5-2-6-10-13)16(21)19(17(22)18-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,20,22)", "smiles": "O=C1NC(=O)C(C=2C=CC=CC2)C(=O)N1CC=3C=CC=CC3"}, {"compound_id": 3428219, "pref_name": "(1R,2S)-2-PHENYLCYCLOPROPANAMINE ", "inchikey": "AELCINSCMGFISI-DTWKUNHWSA-N", "inchi": "InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1", "smiles": "N[C@@H]1C[C@H]1c2ccccc2"}, {"compound_id": 3194218, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-(4-METHOXYPHENYL)-", "inchikey": "UIXFPIHXQQZAGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO3/c1-22-15-8-6-14(7-9-15)19-18(21)16-10-12-4-2-3-5-13(12)11-17(16)20/h2-11,20H,1H3,(H,19,21)", "smiles": "COc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1"}, {"compound_id": 3234013, "pref_name": "HEXADECYLTRIMETHYLAMMONIUM TOLUENE-P-SULPHONATE", "inchikey": "MZMRZONIDDFOGF-UHFFFAOYSA-M", "inchi": "InChI=1/C19H42N.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-19H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(cc1)S(=O)(=O)[O-]"}, {"compound_id": 3434013, "pref_name": "(5-(2,4-DIFLUOROPHENYL)FURAN-2-YL)METHYL 2,6-DICHLOROBENZOYLCARBAMATE", "inchikey": "XZYNTFQHQKNHED-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11Cl2F2NO4/c20-13-2-1-3-14(21)17(13)18(25)24-19(26)27-9-11-5-7-16(28-11)12-6-4-10(22)8-15(12)23/h1-8H,9H2,(H,24,25,26)", "smiles": "Fc1ccc(c(F)c1)c2oc(COC(=O)NC(=O)c3c(Cl)cccc3Cl)cc2"}, {"compound_id": 3208516, "pref_name": "TERT-BUTYLETHYLBENZENE", "inchikey": "UYOAOYYUSXVILM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18/c1-10(12(2,3)4)11-8-6-5-7-9-11/h5-10H,1-4H3", "smiles": "C=1C=CC(=CC1)C(C)C(C)(C)C"}, {"compound_id": 3211925, "pref_name": "N,N'-[AZINOBIS(METHYLIDYNE-4,1-PHENYLENE)]BIS(ACETAMIDE)", "inchikey": "JXCKZXJGLRVCNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18N4O2/c1-13(19-17-7-3-15(11-23)4-8-17)21-22-14(2)20-18-9-5-16(12-24)6-10-18/h3-12H,1-2H3,(H,19,21)(H,20,22)", "smiles": "O=CC1=CC=C(C=C1)NC(=NN=C(NC2=CC=C(C=O)C=C2)C)C"}, {"compound_id": 3261598, "pref_name": "2,2',3,3',5,6-HEXACHLOROBIPHENYL", "inchikey": "RVWLHPJFOKUPNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-6-3-1-2-5(10(6)16)9-11(17)7(14)4-8(15)12(9)18/h1-4H", "smiles": "ClC1=CC=CC(=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl"}, {"compound_id": 3232481, "pref_name": "4,4',4''-(1,3,5-TRIAZINANE-2,4,6-TRIYLIDENE)TRIS(3-HYDROXYCYCLOHEXA-2,5-DIEN-1-ONE)", "inchikey": "HPZAKJALQXZKDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O6/c25-10-1-4-13(16(28)7-10)19-22-20(14-5-2-11(26)8-17(14)29)24-21(23-19)15-6-3-12(27)9-18(15)30/h1-9,22-24,28-30H", "smiles": "OC1=CC(=O)C=CC1=C1NC(NC(N1)=C1C=CC(=O)C=C1O)=C1C=CC(=O)C=C1O"}, {"compound_id": 3433914, "pref_name": "REL-SQUAMOCIN-J", "inchikey": "QAVQPBYIAQGAIO-LKSAKRJGSA-N", "inchi": "InChI=1S/C35H62O6/c1-3-4-5-6-7-11-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-9-8-10-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3/t27-,29-,30+,31+,32+,33+,34+/m0/s1", "smiles": "CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCCC3=C[C@H](C)OC3=O"}, {"compound_id": 3207319, "pref_name": "1-METHYL HYDROGEN 2-SULPHONATOTETRADECANOATE", "inchikey": "ZABKDTYOFYRFCI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14(15(16)20-2)21(17,18)19/h14H,3-13H2,1-2H3,(H,17,18,19)", "smiles": "O=C(OC)C(CCCCCCCCCCCC)S(=O)(=O)O"}, {"compound_id": 3222619, "pref_name": "NAPHTHOXYBUTANOLCYCLOHEXYLAMINE", "inchikey": "VURUWFSVRBGGPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO2/c22-18(13-14-21-17-9-2-1-3-10-17)15-23-20-12-6-8-16-7-4-5-11-19(16)20/h4-8,11-12,17-18,21-22H,1-3,9-10,13-15H2", "smiles": "OC(CCNC1CCCCC1)COc2cccc3ccccc23"}, {"compound_id": 3214029, "pref_name": "2,2',3,4',6-PENTACHLOROBIPHENYL", "inchikey": "CXKIGWXPPVZSQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-6-1-2-7(10(16)5-6)11-8(14)3-4-9(15)12(11)17/h1-5H", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC=C1Cl"}, {"compound_id": 3198452, "pref_name": "(R)-1-[(3,4-DIHYDROXYPHENYL)METHYL]-1,2,3,4-TETRAHYDRO-2-METHYLISOQUINOLINE-6,7-DIOL", "inchikey": "VHRSWCTVFBWHKE-CYBMUJFWSA-N", "inchi": "InChI=1/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3", "smiles": "CN1CCc2cc(O)c(O)cc2[C@H]1Cc3ccc(O)c(O)c3"}, {"compound_id": 3261355, "pref_name": "4-BROMOBUTYL PHENYL ETHER", "inchikey": "QBLISOIWPZSVIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13BrO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2", "smiles": "BrCCCCOc1ccccc1"}, {"compound_id": 3255152, "pref_name": "6-(OLEOYLOXY)-L-ASCORBIC ACID", "inchikey": "JPBAVLUULZJFFO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h9-10,19,23,25,27-28H,2-8,11-18H2,1H3", "smiles": "O=C1OC(C(O)=C1O)C(O)COC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3240403, "pref_name": "BENZOIC ACID, DODECYL ESTER", "inchikey": "DLAHAXOYRFRPFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3", "smiles": "CCCCCCCCCCCCOC(=O)c1ccccc1"}, {"compound_id": 3444571, "pref_name": "2,5-BIS(4'-FLUOROANILINO)-3,6-DICHLORO-1,4-BENZOQUINONE", "inchikey": "MCKLEHVXFDTABK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10Cl2F2N2O2/c19-13-15(23-11-5-1-9(21)2-6-11)17(25)14(20)16(18(13)26)24-12-7-3-10(22)4-8-12/h1-8,23-24H", "smiles": "Fc1ccc(NC2=C(Cl)C(=O)C(=C(Cl)C2=O)Nc3ccc(F)cc3)cc1"}, {"compound_id": 2319503, "pref_name": "ROSIPTOR", "inchikey": "MDEJTPWQNNMAQF-BVMLLJBZSA-N", "inchi": "InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1", "smiles": "C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C"}, {"compound_id": 3213718, "pref_name": "5,6,12,13-TETRACHLOROISOQUINOLINO[4',5',6':6,5,10]ANTHRA[2,1,9-DEF]ISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE", "inchikey": "SOGFVOVSOPPQPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H6Cl4N2O4/c25-9-1-5-13-6(22(32)29-21(5)31)2-11(27)17-18-12(28)4-8-14-7(23(33)30-24(8)34)3-10(26)16(20(14)18)15(9)19(13)17/h1-4H,(H,29,31,32)(H,30,33,34)", "smiles": "Clc1cc2c3c(cc(Cl)c4c5c(Cl)cc6c7c(cc(Cl)c(c1c34)c57)c(=O)[nH]c6=O)c(=O)[nH]c2=O"}, {"compound_id": 3446924, "pref_name": "3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-N-ETHOXY-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE ", "inchikey": "JJTBQANQYALZLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F3N3O3/c1-3-24-20-13(22)12-8-21(2)19-14(12)23-9-10-5-4-6-11(7-10)15(16,17)18/h4-8H,3,9H2,1-2H3,(H,20,22)", "smiles": "CCONC(=O)c1cn(C)nc1OCc2cccc(c2)C(F)(F)F"}, {"compound_id": 3233438, "pref_name": "OXIRANE, METHYL-, POLYMER WITH OXIRANE, MONOISOOCTADECYL ETHER", "inchikey": "NROXBDFJNWQMCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O.C3H6O/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-18-21-20;1-3-2-4-3/h19-20H,3-18H2,1-2H3;3H,2H2,1H3", "smiles": "CC1CO1.CC(C)CCCCCCCCCCCCCCCC1CO1"}, {"compound_id": 3219884, "pref_name": "MOLRACETAM", "inchikey": "PSWBKVWMVVCATC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O4/c1-24-16-4-2-15(3-5-16)18(23)21-8-6-19(7-9-21)14-17(22)20-10-12-25-13-11-20/h2-5H,6-14H2,1H3", "smiles": "COc1ccc(cc1)C(=O)N2CCN(CC2)CC(=O)N3CCOCC3"}, {"compound_id": 3442873, "pref_name": "7-(2-FLUOROBENZYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "WQXICZALOSQWNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14FNO3/c17-14-4-2-1-3-11(14)10-21-12-5-6-15-13(9-12)16(19)18-7-8-20-15/h1-6,9H,7-8,10H2,(H,18,19)", "smiles": "Fc1ccccc1COc2ccc3OCCNC(=O)c3c2"}, {"compound_id": 3429988, "pref_name": "1-(2,6-DIMETHOXYPHENETHYL)-3-(THIAZOL-2-YL)THIOUREA ", "inchikey": "OBGZKGVRMQHLEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O2S2/c1-18-11-4-3-5-12(19-2)10(11)6-7-15-13(20)17-14-16-8-9-21-14/h3-5,8-9H,6-7H2,1-2H3,(H2,15,16,17,20)", "smiles": "COc1cccc(OC)c1CCNC(=S)Nc2nccs2"}, {"compound_id": 3243986, "pref_name": "2(1H)-QUINOLINONE, 1-ETHYL-", "inchikey": "JRXCUTAHLPYHAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO/c1-2-12-10-6-4-3-5-9(10)7-8-11(12)13/h3-8H,2H2,1H3", "smiles": "CCn1c(=O)ccc2c1cccc2"}, {"compound_id": 3205801, "pref_name": "12-ACETYLSENKIRKINE", "inchikey": "ZOIAVVNLMDKOIV-ZLGRCFMTSA-N", "smiles": "C/C=C1/C[C@@H]([C@](C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)OC(=O)C)C"}, {"compound_id": 3252011, "pref_name": "PHOSPHOROUS TRIAMIDE, HEXAMETHYL-", "inchikey": "XVDBWWRIXBMVJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H18N3P/c1-7(2)10(8(3)4)9(5)6/h1-6H3", "smiles": "CN(C)P(N(C)C)N(C)C"}, {"compound_id": 3255292, "pref_name": "PROPYL 3-CHLOROPROPIONATE", "inchikey": "WIOAODPBBXZVNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO2/c1-2-5-9-6(8)3-4-7/h2-5H2,1H3", "smiles": "CCCOC(=O)CCCl"}, {"compound_id": 3452660, "pref_name": "(2'-ETHOXY-BIPHENYL-4-YL)-[5-(2-ETHOXY-PHENYL)-BENZOFURAN-2-YL]METHANONE", "inchikey": "PQCLNZNELWTVDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H26O4/c1-3-33-28-11-7-5-9-25(28)21-13-15-22(16-14-21)31(32)30-20-24-19-23(17-18-27(24)35-30)26-10-6-8-12-29(26)34-4-2/h5-20H,3-4H2,1-2H3", "smiles": "CCOc1ccccc1c2ccc(cc2)C(=O)c3oc4ccc(cc4c3)c5ccccc5OCC"}, {"compound_id": 3439245, "pref_name": "1-(4-AMINOSULFONYLPHENYL)-3-(2-HYDROXY-4-METHOXYPHENYL)-5-(2,4-DIMETHOXYPHENYL)PYRAZOLINE", "inchikey": "HLAOSKJQPMELGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N3O6S/c1-31-16-6-10-19(23(28)12-16)21-14-22(20-11-7-17(32-2)13-24(20)33-3)27(26-21)15-4-8-18(9-5-15)34(25,29)30/h4-13,22,28H,14H2,1-3H3,(H2,25,29,30)", "smiles": "COc1ccc(C2=NN(C(C2)c3ccc(OC)cc3OC)c4ccc(cc4)S(=O)(=O)N)c(O)c1"}, {"compound_id": 3203920, "pref_name": "ENADOLINE", "inchikey": "JMBYBVLCYODBJQ-HFMPRLQTSA-N", "inchi": "InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m0/s1", "smiles": "CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)Cc4cccc5occc45;[Cl-].CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)Cc4cccc5occc45.[H+]"}, {"compound_id": 3211070, "pref_name": "3-CHLORO-2-HYDROXYBENZOYL CHLORIDE", "inchikey": "WYNNSVYZZSTMJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)10)7(9)11/h1-3,10H", "smiles": "Oc1c(cccc1Cl)C(=O)Cl"}, {"compound_id": 2318726, "pref_name": "GT-0918", "inchikey": "KCBJGVDOSBKVKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19F4N5O2S/c1-23(2)21(34)32(17-9-6-14(12-29)19(20(17)25)24(26,27)28)22(36)33(23)16-8-7-15(31-13-16)4-3-5-18-30-10-11-35-18/h6-11,13H,3-5H2,1-2H3", "smiles": "CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2F)C(=S)N1c1ccc(CCCc2ncco2)nc1"}, {"compound_id": 3451757, "pref_name": "ETHYL 6-BENZAMIDO-7-OXO-3-PHENYL-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE", "inchikey": "OIQHMRNJBRQMSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O4/c1-2-28-22(27)19-16(14-9-5-3-6-10-14)13-17-18(21(26)24(17)19)23-20(25)15-11-7-4-8-12-15/h3-12,16-19H,2,13H2,1H3,(H,23,25)", "smiles": "CCOC(=O)C1C(CC2C(NC(=O)c3ccccc3)C(=O)N12)c4ccccc4"}, {"compound_id": 3243645, "pref_name": "4-ETHYL-2-HENICOSYL-4,5-DIHYDROOXAZOLE-4-METHANOL", "inchikey": "SHDGHDNPKUYOTR-UHFFFAOYSA-N", "inchi": "InChI=1/C27H53NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-28-27(4-2,24-29)25-30-26/h29H,3-25H2,1-2H3", "smiles": "OCC1(N=C(OC1)CCCCCCCCCCCCCCCCCCCCC)CC"}, {"compound_id": 3449730, "pref_name": "1-(4-PHENOXYPHENOXY)PROPAN-2-ONE O-PROPYL OXIME", "inchikey": "UCKVIINUEAPPCZ-XDJHFCHBSA-N", "inchi": "InChI=1S/C18H21NO3/c1-3-13-21-19-15(2)14-20-16-9-11-18(12-10-16)22-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3/b19-15+", "smiles": "CCCO\\N=C(/C)\\COc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3246622, "pref_name": "(R)-(+)-P-(1,2,2-TRIMETHYLCYCLOPENTYL)TOLUENE", "inchikey": "SLKPBCXNFNIJSV-HNNXBMFYSA-N", "inchi": "InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1", "smiles": "Cc1ccc(cc1)[C@]1(C)CCCC1(C)C"}, {"compound_id": 3212023, "pref_name": "METHYL 3-AMINO-N-CYANO-3-METHOXYACRYLIMIDATE", "inchikey": "DMLIIWGDMRBECT-MBVLSBFJSA-N", "inchi": "InChI=1/C6H9N3O2/c1-10-5(8)3-6(11-2)9-4-7/h3H,8H2,1-2H3", "smiles": "N#CN=C(OC)C=C(OC)N"}, {"compound_id": 3451006, "pref_name": "DEHYDRORYANODINE", "inchikey": "BPFNBBLVUYSFRK-OHEPIYSBSA-N", "inchi": "InChI=1S/C25H33NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12,15,17,26-27,29-33H,3,8-9,11H2,1-2,4-5H3/t15-,17-,18+,19+,20+,21+,22-,23-,24-,25-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)C(=C)CC[C@]46O)[C@@]3(O)[C@]15C"}, {"compound_id": 3435993, "pref_name": "3,3-DIETHYL-4,5-DIHYDRO-5-(4-[2-METHOXYPHENYL]PIPERAZINYLMETHYL)-2(3H)-FURANONE", "inchikey": "HYOSLASJNPJOHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O3/c1-4-20(5-2)14-16(25-19(20)23)15-21-10-12-22(13-11-21)17-8-6-7-9-18(17)24-3/h6-9,16H,4-5,10-15H2,1-3H3", "smiles": "CCC1(CC)CC(CN2CCN(CC2)c3ccccc3OC)OC1=O"}, {"compound_id": 3260912, "pref_name": "2ALPHA-HYDROXY-1,8-CINEOLE", "inchikey": "YVCUGZBVCHODNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3", "smiles": "CC1(C)C2CCC(C)(C(C2)O)O1"}, {"compound_id": 3220076, "pref_name": "4-(TRIFLUOROMETHOXY)PHENYL ISOCYANATE", "inchikey": "LGPKFIGMLPDYEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H", "smiles": "FC(F)(F)Oc1ccc(cc1)N=C=O"}, {"compound_id": 3225505, "pref_name": "TETRAMETHYLTIN", "inchikey": "VXKWYPOMXBVZSJ-UHFFFAOYSA-N", "inchi": "InChI=1/4CH3.Sn/h4*1H3;/rC4H12Sn/c1-5(2,3)4/h1-4H3", "smiles": "C[Sn](C)(C)C"}, {"compound_id": 3458364, "pref_name": "4-[3-(4-METHYLPHENYL-4,6-BIS(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "GZLDVLFHAOICHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14F6N4O2S/c1-11-2-4-12(5-3-11)18-17-15(20(22,23)24)10-16(21(25,26)27)29-19(17)31(30-18)13-6-8-14(9-7-13)34(28,32)33/h2-10H,1H3,(H2,28,32,33)", "smiles": "Cc1ccc(cc1)c2nn(c3ccc(cc3)S(=O)(=O)N)c4nc(cc(c24)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3456553, "pref_name": "(Z)-3-(4-BROMOPHENYLIMINO)TETRAHYDRO-[1,3,4]THIADIAZOLO[3,4-A]PYRIDAZIN-1(3H)-ONE", "inchikey": "UXHCYSLUHBOEGI-KAMYIIQDSA-N", "inchi": "InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11-", "smiles": "Brc1ccc(cc1)\\N=C\\2/SC(=O)N3CCCCN23"}, {"compound_id": 3207755, "pref_name": "8-QUINOLINAMINE, 6-METHOXY- (9CI)", "inchikey": "YGGTVPCTAKYCSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O/c1-13-8-5-7-3-2-4-12-10(7)9(11)6-8/h2-6H,11H2,1H3", "smiles": "COC1=CC(N)=C2N=CC=CC2=C1;COc1cc(N)c2ncccc2c1;COC1=CC2=CC=CN=C2C(N)=C1"}, {"compound_id": 3200985, "pref_name": "DISODIUM 4,4'-BIS[(4-HYDROXY-2-METHYLPHENYL)AZO]STILBENE-2,2'-DISULPHONATE", "inchikey": "XEDIAADXGXSTIR-ZCKCZGSLSA-L", "inchi": "InChI=1/C28H24N4O8S2.2Na/c1-17-13-23(33)9-11-25(17)31-29-21-7-5-19(27(15-21)41(35,36)37)3-4-20-6-8-22(16-28(20)42(38,39)40)30-32-26-12-10-24(34)14-18(26)2;;/h3-16,33-34H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(N=NC2=CC=C(O)C=C2C)=CC=C1C=CC3=CC=C(N=NC4=CC=C(O)C=C4C)C=C3S(=O)(=O)[O-]"}, {"compound_id": 3195494, "pref_name": "BENZAMIDE, 3-AMINO-4-CHLORO-", "inchikey": "QHMDKGRWJVOUFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H2,10,11)", "smiles": "NC(=O)c1ccc(Cl)c(N)c1"}, {"compound_id": 3215955, "pref_name": "DIHYDROKAVAIN", "inchikey": "VOOYTQRREPYRIW-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m0/s1", "smiles": "COC1=CC(=O)O[C@H](C1)CCC2=CC=CC=C2"}, {"compound_id": 3233513, "pref_name": "14-BENZDIAZPN-2-ON,1(23DIOHPR)5(2FPH)7CL", "inchikey": "RCDQRWWSKKYAJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClFN2O3/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)21-8-17(25)22(16)9-12(24)10-23/h1-7,12,23-24H,8-10H2", "smiles": "OCC(O)CN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13"}, {"compound_id": 3230153, "pref_name": "BENZOIC ACID, 4-(HYDROXYMETHYL)-, METHYL ESTER", "inchikey": "VBWFYEFYHJRJER-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3", "smiles": "COC(=O)c1ccc(CO)cc1"}, {"compound_id": 3237829, "pref_name": "GINSENOSIDE RB1", "inchikey": "GZYPWOGIYAIIPV-JBDTYSNRSA-N", "inchi": "InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1", "smiles": "CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C"}, {"compound_id": 3205965, "pref_name": "1-(3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-YL)ETHAN-1-ONE", "inchikey": "GPZVVSBVNYRWOV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-8-5-10(9(2)12)7-11(3,4)6-8/h5,10H,6-7H2,1-4H3", "smiles": "O=C(C)C1C=C(C)CC(C)(C)C1"}, {"compound_id": 3230093, "pref_name": "2-METHYLOCTADECYL METHACRYLATE", "inchikey": "DTRWHMDQVSSTEB-UHFFFAOYSA-N", "inchi": "InChI=1/C23H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(4)20-25-23(24)21(2)3/h22H,2,5-20H2,1,3-4H3", "smiles": "O=C(OCC(C)CCCCCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3453761, "pref_name": "S-4-TERT-BUTYLBENZYL 4-CHLORO-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOTHIOATE", "inchikey": "IPVWLKDHSNHREW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClN2OS/c1-11-14(18)15(20(5)19-11)16(21)22-10-12-6-8-13(9-7-12)17(2,3)4/h6-9H,10H2,1-5H3", "smiles": "Cc1nn(C)c(C(=O)SCc2ccc(cc2)C(C)(C)C)c1Cl"}, {"compound_id": 3219361, "pref_name": "METHYL (2-FURFURYLTHIO)ACETATE", "inchikey": "XPVNCXPHDABNLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3S/c1-10-8(9)6-12-5-7-3-2-4-11-7/h2-4H,5-6H2,1H3", "smiles": "COC(=O)CSCC1=CC=CO1"}, {"compound_id": 3209774, "pref_name": "4,4'-DIHEPTYLDIPHENYLAMINE", "inchikey": "TVDZNGHKRSKPCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H39N/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)27-26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22,27H,3-14H2,1-2H3", "smiles": "CCCCCCCc1ccc(Nc2ccc(CCCCCCC)cc2)cc1"}, {"compound_id": 3459951, "pref_name": "4-AMINO-N-((3-(2-BROMOPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "ZVAPFIAAXABFGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17BrN4O3S/c22-17-6-2-4-8-19(17)26-20(25-18-7-3-1-5-16(18)21(26)27)13-24-30(28,29)15-11-9-14(23)10-12-15/h1-12,24H,13,23H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccccc4Br"}, {"compound_id": 3437345, "pref_name": "3-METHYL-2-(4'-BROMOPHENYL)BENZOPYRON-4-ONE", "inchikey": "ITTLFOBZASCCRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrO2/c1-10-15(18)13-4-2-3-5-14(13)19-16(10)11-6-8-12(17)9-7-11/h2-9H,1H3", "smiles": "CC1=C(Oc2ccccc2C1=O)c3ccc(Br)cc3"}, {"compound_id": 3444428, "pref_name": "(S)-3-(1H-IMIDAZOL-5-YL)-2-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ACETAMIDO)PROPANOIC ACID", "inchikey": "DZWGCVQMAGWTKC-VIFPVBQESA-N", "inchi": "InChI=1S/C12H14N6O5/c1-7-14-4-11(18(22)23)17(7)5-10(19)16-9(12(20)21)2-8-3-13-6-15-8/h3-4,6,9H,2,5H2,1H3,(H,13,15)(H,16,19)(H,20,21)/t9-/m0/s1", "smiles": "Cc1ncc([N+](=O)[O-])n1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O"}, {"compound_id": 3214027, "pref_name": "PHENOL, 3-(2-HYDROXYETHOXY)-", "inchikey": "KKOWMCYVIXBCGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c9-4-5-11-8-3-1-2-7(10)6-8/h1-3,6,9-10H,4-5H2", "smiles": "OCCOc1cc(O)ccc1"}, {"compound_id": 3195553, "pref_name": "WORTMANNIN", "inchikey": "QDLHCMPXEPAAMD-ZGSWIPFCSA-N", "inchi": "InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12?,13-,15-,22+,23+/m1/s1", "smiles": "COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O)C3=O"}, {"compound_id": 3233807, "pref_name": "ETHANE, 1,2-DIBROMO-1,1-DICHLORO-", "inchikey": "FIYBYNHDEOSJPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Br2Cl2/c3-1-2(4,5)6/h1H2", "smiles": "ClC(Cl)(Br)CBr"}, {"compound_id": 3199755, "pref_name": "SODIUM BIS[1-[(2-HYDROXY-5-NITROPHENYL)AZO]-2-NAPHTHOLATO(2-)]CHROMATE(1-)", "inchikey": "MRNWMCMUBTXAIQ-UHFFFAOYSA-J", "inchi": "InChI=1/2C16H11N3O4.Cr.Na/c2*20-14-8-6-11(19(22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)21;;/h2*1-9,20-21H;;/q;;+3;+1/p-4/rC32H19CrN6O8.Na/c40-27-13-11-21(38(41)42)17-25(27)34-36-31-23-7-3-1-5-19(23)9-14-29(31)46-33-45-28-16-12-22(39(43)44)18-26(28)35-37-32-24-8-4-2-6-20(24)10-15-30(32)47-33;/h1-18,40H;/q;+1/p-1", "smiles": "[Na]Oc1ccc(cc1N=Nc2c(O[Cr]3Oc4ccc(cc4N=Nc5c(O3)ccc6ccccc56)N(=O)=O)ccc7ccccc27)N(=O)=O"}, {"compound_id": 3208839, "pref_name": "PIRDONIUM BROMIDE", "inchikey": "GEAODIUILCCWGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30NO/c1-18-12-14-20(15-13-18)22(19-9-5-4-6-10-19)24-17-21-11-7-8-16-23(21,2)3/h4-6,9-10,12-15,21-22H,7-8,11,16-17H2,1-3H3/q+1", "smiles": "[Br-].Cc1ccc(cc1)C(OCC2CCCC[N+]2(C)C)c3ccccc3"}, {"compound_id": 3249754, "pref_name": "BENZYL 4-HYDROXYPHENYL KETONE", "inchikey": "JBQTZLNCDIFCCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2", "smiles": "Oc1ccc(cc1)C(=O)Cc1ccccc1"}, {"compound_id": 3262280, "pref_name": "BENZENEPROPANAMIDE, 3-AMINO-N-(2-METHOXYPHENYL)-.BETA.-OXO-", "inchikey": "OQYSWVBFARFVTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-21-15-8-3-2-7-13(15)18-16(20)10-14(19)11-5-4-6-12(17)9-11/h2-9H,10,17H2,1H3,(H,18,20)", "smiles": "COc1c(NC(=O)CC(=O)c2cc(N)ccc2)cccc1"}, {"compound_id": 3259023, "pref_name": "SILICIC ACID", "inchikey": "IJKVHSBPTUYDLN-UHFFFAOYSA-N", "inchi": "InChI=1/H2O3Si/c1-4(2)3/h1-2H", "smiles": "O[Si](=O)O"}, {"compound_id": 3216132, "pref_name": "2,2-DIMETHYLSUCCINIC ANHYDRIDE", "inchikey": "ACJPFLIEHGFXGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O3/c1-6(2)3-4(7)9-5(6)8/h3H2,1-2H3", "smiles": "CC1(C)CC(=O)OC1=O"}, {"compound_id": 3258776, "pref_name": "1,6-DIAMINO-7H-BENZ(DE)ANTHRACEN-7-ONE", "inchikey": "BRSFNKPRNHRKAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O/c18-12-7-5-9-6-8-13(19)16-14(9)15(12)10-3-1-2-4-11(10)17(16)20/h1-8H,18-19H2", "smiles": "Nc1ccc2ccc(N)c3C(=O)c4c(cccc4)c1c23"}, {"compound_id": 3453547, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(METHYLSULFONYL)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "AETNQAFJUMHCNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3O3S/c1-4-12-13(16)14(19(2)18-12)15(20)17-9-10-5-7-11(8-6-10)23(3,21)22/h5-8H,4,9H2,1-3H3,(H,17,20)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(cc2)S(=O)(=O)C)c1Cl"}, {"compound_id": 3426971, "pref_name": "5-[((E)-6,6-DIMETHYL-HEPT-2-EN-4-YNYL)-PROPYL-AMINO]-3,4-DIHYDRO-1H-QUINOLIN-2-ONE ", "inchikey": "VFIRXLCSXJPLRU-SOFGYWHQSA-N", "inchi": "InChI=1S/C21H28N2O/c1-5-15-23(16-8-6-7-14-21(2,3)4)19-11-9-10-18-17(19)12-13-20(24)22-18/h6,8-11H,5,12-13,15-16H2,1-4H3,(H,22,24)/b8-6+", "smiles": "CCCN(C\\C=C\\C#CC(C)(C)C)c1cccc2NC(=O)CCc12"}, {"compound_id": 3438996, "pref_name": "(Z)-4-(2,4-DIFLUOROBENZYLIDENE)-2-(4-FLUOROPHENYL)-1-(2-(4-METHOXYPHENYL)-2-OXOETHYLAMINO)-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "HJKJAFIYYIAPAQ-UUYOSTAYSA-N", "inchi": "InChI=1S/C25H18F3N3O3/c1-34-20-10-5-15(6-11-20)23(32)14-29-31-24(16-2-7-18(26)8-3-16)30-22(25(31)33)12-17-4-9-19(27)13-21(17)28/h2-13,29H,14H2,1H3/b22-12-", "smiles": "COc1ccc(cc1)C(=O)CNN2C(=O)\\C(=C\\c3ccc(F)cc3F)\\N=C2c4ccc(F)cc4"}, {"compound_id": 3219705, "pref_name": "ALPHA-CHLORO-ALPHA,2-TOLUENESULTONE", "inchikey": "LNWUNIOANJTGPG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5ClO3S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4,7H", "smiles": "O=S1(=O)OC(Cl)C=2C=CC=CC21"}, {"compound_id": 3206838, "pref_name": "2,9-BIS(3-MERCAPTOPHENYL)ANTHRA(2,1,9-DEF:6,5,10-D'E'F')DIISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE", "inchikey": "QYJNEVWQFXXWNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H18N2O4S2/c39-33-25-11-7-21-23-9-13-27-32-28(36(42)38(35(27)41)18-4-2-6-20(44)16-18)14-10-24(30(23)32)22-8-12-26(31(25)29(21)22)34(40)37(33)17-3-1-5-19(43)15-17/h1-16,43-44H", "smiles": "SC1=CC=CC(=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(S)=CC=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O"}, {"compound_id": 3203390, "pref_name": "ALPHA,BETA-METHYLENEADENOSINE 5'-TRIPHOSPHATE", "inchikey": "CAWZRIXWFRFUQB-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O"}, {"compound_id": 3218802, "pref_name": "ICROCAPTIDE", "inchikey": "LPKPGXJXCZNDJO-JYJNAYRXSA-N", "inchi": "InChI=1S/C21H40N8O5/c1-2-28(17(30)13-23)16(8-3-4-10-22)19(32)29-12-6-9-15(29)18(31)27-14(20(33)34)7-5-11-26-21(24)25/h14-16H,2-13,22-23H2,1H3,(H,27,31)(H,33,34)(H4,24,25,26)/t14-,15-,16-/m0/s1", "smiles": "CCN([C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)C(=O)CN"}, {"compound_id": 3218508, "pref_name": "METHYLIUM, BIS[4-(DIMETHYLAMINO)PHENYL][4-(ETHYLAMINO)-3- METHYLPHENYL]-, ACETATE", "inchikey": "JUXJDMGUJIGUNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H33N3/c1-8-27-26-19(3)25(21-11-15-23(16-12-21)29(6)7)18(2)17-24(26)20-9-13-22(14-10-20)28(4)5/h9-17,27H,8H2,1-7H3", "smiles": "CCNc1c(C)c(c([CH2+])cc1c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C.CC([O-])=O"}, {"compound_id": 3453847, "pref_name": "N-(4,6-BIS(DIFLUOROMETHOXY)PYRIMIDIN-2-YLCARBAMOYL)-3-((2-FLUOROETHOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "AMRHUPAHAAPOOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13F5N4O6S2/c15-2-3-27-6-7-1-4-30-10(7)31(25,26)23-14(24)22-13-20-8(28-11(16)17)5-9(21-13)29-12(18)19/h1,4-5,11-12H,2-3,6H2,(H2,20,21,22,23,24)", "smiles": "FCCOCc1ccsc1S(=O)(=O)NC(=O)Nc2nc(OC(F)F)cc(OC(F)F)n2"}, {"compound_id": 3213263, "pref_name": "COUMAPHOS", "inchikey": "BXNANOICGRISHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3", "smiles": "CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1"}, {"compound_id": 3434504, "pref_name": "(3S,3AS,5S,9S)-3-((R)-2-CHLORO-ETHOXY)-1,1,7-TRIMETHYL-DECAHYDRO-3A,7-METHANO-CYCLOPENTACYCLOOCTEN-6-OL", "inchikey": "XWDQPNSQHXPVFZ-AUOOEQCUSA-N", "inchi": "InChI=1S/C17H29ClO2/c1-15(2)10-14(20-9-8-18)17-7-5-13(19)16(3,11-17)6-4-12(15)17/h12-14,19H,4-11H2,1-3H3/t12-,13+,14-,16-,17-/m0/s1", "smiles": "CC1(C)C[C@H](OCCCl)[C@]23CC[C@@H](O)[C@@](C)(CC[C@@H]12)C3"}, {"compound_id": 3235950, "pref_name": "(3,4-DIHYDROXYPHENYL)ACETYL CHLORIDE", "inchikey": "BUEXVFFGVMTYSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c9-8(12)4-5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2", "smiles": "Oc1c(O)cc(CC(=O)Cl)cc1"}, {"compound_id": 3459917, "pref_name": "2-AMINO-7,7-BIS(10-BROMODECYL)-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-3-CARBONITRILE", "inchikey": "PRIVFPATIRNXIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H51Br2N3O3/c38-23-17-11-7-3-1-5-9-15-21-36(22-16-10-6-2-4-8-12-18-24-39)25-31(43)33-32(26-36)45-34(41)29(27-40)37(33)28-19-13-14-20-30(28)42-35(37)44/h13-14,19-20H,1-12,15-18,21-26,41H2,(H,42,44)", "smiles": "NC1=C(C#N)C2(C(=O)Nc3ccccc23)C4=C(CC(CCCCCCCCCCBr)(CCCCCCCCCCBr)CC4=O)O1"}, {"compound_id": 3230418, "pref_name": "PHENOL, 4-(1,1-DIMETHYLETHYL)-, 1-ACETATE", "inchikey": "FSALNWWFUMHOAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h5-8H,1-4H3", "smiles": "CC(=O)Oc1ccc(cc1)C(C)(C)C"}, {"compound_id": 3211016, "pref_name": "CEFOZOPRAN", "inchikey": "QDUIJCOKQCCXQY-WHJQOFBOSA-N", "inchi": "InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1", "smiles": "CO/N=C(/C1=NSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)[O-]"}, {"compound_id": 3242432, "pref_name": "N-BUTYL-8-HYDROXY-5-METHYLNAPHTHALENE-1-SULPHONAMIDE", "inchikey": "UIOIASSGJKTELU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO3S/c1-3-4-10-16-20(18,19)14-7-5-6-12-11(2)8-9-13(17)15(12)14/h5-9,16-17H,3-4,10H2,1-2H3", "smiles": "CCCCNS(=O)(=O)c1cccc2c(C)ccc(O)c12"}, {"compound_id": 3448799, "pref_name": "1-BENZYL-3-(HYDROXY(PYRIDIN-4-YL)METHYL)PIPERIDIN-2-ONE", "inchikey": "KMPKFMFRUGUIDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O2/c21-17(15-8-10-19-11-9-15)16-7-4-12-20(18(16)22)13-14-5-2-1-3-6-14/h1-3,5-6,8-11,16-17,21H,4,7,12-13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccncc3"}, {"compound_id": 3445251, "pref_name": "4-METHYLBENZOIC ACID 3,3-DIETHYL-4,5-DIHYDRO-2-OXOFURAN-5YLMETHYL ESTER", "inchikey": "VHAXBHPVONWCKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22O4/c1-4-17(5-2)10-14(21-16(17)19)11-20-15(18)13-8-6-12(3)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3", "smiles": "CCC1(CC)CC(COC(=O)c2ccc(C)cc2)OC1=O"}, {"compound_id": 3217237, "pref_name": "3,4,5,6-TETRAMETHYLOCTA-3,5-DIEN-2-ONE", "inchikey": "FRZSBCAQKUEFDA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O/c1-7-8(2)9(3)10(4)11(5)12(6)13/h7H2,1-6H3", "smiles": "O=C(C(=C(C(=C(C)CC)C)C)C)C"}, {"compound_id": 3450729, "pref_name": "4,5-DIHYDRO-4-(3,4,5-TRIMETHOXYPHENYL)-6-P-TOLYL-2HINDAZOL-3-OL", "inchikey": "KMMBNCQOACWAAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N2O4/c1-13-5-7-14(8-6-13)15-9-17(21-18(10-15)24-25-23(21)26)16-11-19(27-2)22(29-4)20(12-16)28-3/h5-8,10-12,17H,9H2,1-4H3,(H2,24,25,26)", "smiles": "COc1cc(cc(OC)c1OC)C2CC(=Cc3n[nH]c(O)c23)c4ccc(C)cc4"}, {"compound_id": 3257107, "pref_name": "BENFOSFORMIN", "inchikey": "VZIKPPVTSPAWEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N5O3P/c10-8(13-9(11)14-18(15,16)17)12-6-7-4-2-1-3-5-7/h1-5H,6H2,(H7,10,11,12,13,14,15,16,17)", "smiles": "O.[Na+].[Na+].NC(NC(N)=N[P]([O-])([O-])=O)=NCc1ccccc1"}, {"compound_id": 3441027, "pref_name": "METHYL 3-(2,4-DIMETHYLPHENYL)PROPANOATE", "inchikey": "ZHBITSCUXPFNSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-9-4-5-11(10(2)8-9)6-7-12(13)14-3/h4-5,8H,6-7H2,1-3H3", "smiles": "COC(=O)CCc1ccc(C)cc1C"}, {"compound_id": 3255929, "pref_name": "4-HO-MIPT", "inchikey": "RXKGHZCQFXXWFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O/c1-10(2)16(3)8-7-11-9-15-12-5-4-6-13(17)14(11)12/h4-6,9-10,15,17H,7-8H2,1-3H3", "smiles": "CC(C)N(C)CCC1=CNC2=C1C(=CC=C2)O"}, {"compound_id": 3241165, "pref_name": "2-(NITROSO(PHENYLMETHYL)AMINO)BENZOIC ACID", "inchikey": "VXZOBNZOEBYBFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O3/c17-14(18)12-8-4-5-9-13(12)16(15-19)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)", "smiles": "OC(=O)c1c(cccc1)N(Cc1ccccc1)N=O"}, {"compound_id": 3250047, "pref_name": "BENZENEDIAZONIUM, 2,5-DIBUTOXY-4-(4-MORPHOLINYL)-, TETRAFLUOROBORATE(1-)", "inchikey": "KTLYRPBETGHXQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N3O3/c1-3-5-9-23-17-14-16(21-7-11-22-12-8-21)18(13-15(17)20-19)24-10-6-4-2/h13-14H,3-12H2,1-2H3/q+1", "smiles": "F[B-](F)(F)F.CCCCOc1cc([N+]#N)c(OCCCC)cc1N1CCOCC1"}, {"compound_id": 3211877, "pref_name": "CLOROPHENE", "inchikey": "NCKMMSIFQUPKCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2", "smiles": "Oc1ccc(Cl)cc1Cc1ccccc1"}, {"compound_id": 3216099, "pref_name": "ACETAMIDE, N-ETHENYL-", "inchikey": "RQAKESSLMFZVMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO/c1-3-5-4(2)6/h3H,1H2,2H3,(H,5,6)", "smiles": "CC(=O)NC=C"}, {"compound_id": 3214277, "pref_name": "1,3,5-TRIAZINE-2,4(1H,3H)-DITHIONE, 6-(DIETHYLAMINO)-", "inchikey": "KRBGYJXDLGSDEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N4S2/c1-3-11(4-2)5-8-6(12)10-7(13)9-5/h3-4H2,1-2H3,(H2,8,9,10,12,13)", "smiles": "CCN(CC)c1nc(=S)[nH]c(=S)[nH]1"}, {"compound_id": 3246328, "pref_name": "N-BUTYLBENZENE-1,4-DIAMINE", "inchikey": "PPPNUSFRWJVHQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,12H,2-3,8,11H2,1H3", "smiles": "CCCCNc1ccc(N)cc1"}, {"compound_id": 3458800, "pref_name": "N-(2,6-DIFLUOROBENZYLIDENE)-3-(4-BROMO-2-FLUOROBENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4H-1,2,4-TRIAZOLE-4-AMINE", "inchikey": "SFLJTNBEOPZKRH-OXUBWTJQSA-N", "inchi": "InChI=1S/C22H17BrF3N5O2S2/c1-12(2)19-10-34-21(28-19)20-29-30-22(31(20)27-9-15-16(24)4-3-5-17(15)25)35(32,33)11-13-6-7-14(23)8-18(13)26/h3-10,12H,11H2,1-2H3/b27-9+", "smiles": "CC(C)c1csc(n1)c2nnc(n2\\N=C\\c3c(F)cccc3F)S(=O)(=O)Cc4ccc(Br)cc4F"}, {"compound_id": 3261354, "pref_name": "3-(TRIFLUOROMETHYL)-O-TOLUIDINE", "inchikey": "TWLDBACVSHADLI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H3", "smiles": "FC(F)(F)C=1C=CC=C(N)C1C"}, {"compound_id": 3239568, "pref_name": "3-[[IMINO(METHYLPHENYLAMINO)METHYL]THIO]PROPANESULPHONIC ACID", "inchikey": "VXYYBOYEQWTFHI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16N2O3S2/c1-13(10-6-3-2-4-7-10)11(12)17-8-5-9-18(14,15)16/h2-4,6-7,12H,5,8-9H2,1H3,(H,14,15,16)", "smiles": "O=S(=O)(O)CCCSC(=N)N(C=1C=CC=CC1)C"}, {"compound_id": 3194355, "pref_name": "BENZENE, 1-BROMO-3,5-DICHLORO-", "inchikey": "DZHFFMWJXJBBRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrCl2/c7-4-1-5(8)3-6(9)2-4/h1-3H", "smiles": "Clc1cc(Br)cc(Cl)c1"}, {"compound_id": 3236532, "pref_name": "1,3-DIMETHOXY-4-NITROBENZENE", "inchikey": "XXWIYOBCHKCWNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3", "smiles": "COc1cc(OC)c(cc1)[N+](=O)[O-]"}, {"compound_id": 3221512, "pref_name": "2-BUTYL-4-METHYL(4H)PYRROLIDINO[1,2D]-1,3,5-DITHIAZINE", "inchikey": "NCUIAOPINFJUBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NS2/c1-3-4-7-11-13-9(2)12-8-5-6-10(12)14-11/h9-11H,3-8H2,1-2H3", "smiles": "CCCCC1SC(N2CCCC2S1)C"}, {"compound_id": 3234213, "pref_name": "O-CHLOROPHENETHYLIC ALCOHOL", "inchikey": "IWNHTCBFRSCBQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6H2", "smiles": "OCCc1ccccc1Cl"}, {"compound_id": 3453456, "pref_name": "2-PHENOXYETHYL 3-(4-CHLOROPHENYL)ACRYLATE", "inchikey": "YERJYXYSVKFYFM-DHZHZOJOSA-N", "inchi": "InChI=1S/C17H15ClO3/c18-15-9-6-14(7-10-15)8-11-17(19)21-13-12-20-16-4-2-1-3-5-16/h1-11H,12-13H2/b11-8+", "smiles": "Clc1ccc(\\C=C\\C(=O)OCCOc2ccccc2)cc1"}, {"compound_id": 3248489, "pref_name": "3,4-DHD", "inchikey": "DOEKQHQJOZIQIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13NO2/c23-20-10-7-14-15(21(20)24)6-9-19-17(14)11-16-13-4-2-1-3-12(13)5-8-18(16)22-19/h1-11,23-24H", "smiles": "c1ccc2c(c1)ccc1c2cc2c3ccc(c(c3ccc2n1)O)O"}, {"compound_id": 3196397, "pref_name": "TAZANOLAST", "inchikey": "XQTARQNQIVVBRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N5O3/c1-2-3-7-21-13(20)12(19)14-10-6-4-5-9(8-10)11-15-17-18-16-11/h4-6,8H,2-3,7H2,1H3,(H,14,19)(H,15,16,17,18)", "smiles": "CCCCOC(=O)C(=O)Nc1cccc(c1)c2n[nH]nn2"}, {"compound_id": 3207579, "pref_name": "1H-3,4-DIHYDRO-1,3,4-TRIMETHYL-2-OXOPYRIMIDINEDIYLIUM SULPHATE", "inchikey": "WAYDNYGUKUTTCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O/c1-6-4-5-8(2)7(10)9(6)3/h4-6H,1-3H3", "smiles": "CC1C=CN(C)C(=O)N1C.O[S](O)(=O)=O"}, {"compound_id": 3225301, "pref_name": "N-METHYL-N-(PHOSPHONOMETHYL)GLYCINE", "inchikey": "SGVDYFNFBJGOHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10NO5P/c1-5(2-4(6)7)3-11(8,9)10/h2-3H2,1H3,(H,6,7)(H2,8,9,10)", "smiles": "CN(CC(O)=O)CP(O)(O)=O"}, {"compound_id": 3229800, "pref_name": "TERBUPROL", "inchikey": "KCCPBJDUXBCOSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O3/c1-8(2,3)11-6-7(9)5-10-4/h7,9H,5-6H2,1-4H3", "smiles": "COCC(O)COC(C)(C)C"}, {"compound_id": 3432647, "pref_name": "ISOMENTHOL", "inchikey": "NOOLISFMXDJSKH-BBBLOLIVSA-N", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10+/m1/s1", "smiles": "CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O"}, {"compound_id": 3197243, "pref_name": "4-HYDROXYBENZENEMETHANOL", "inchikey": "BVJSUAQZOZWCKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2", "smiles": "OCc1ccc(O)cc1"}, {"compound_id": 3204980, "pref_name": "4-METHYL-2-(PHENOXYMETHYL)-1,3-DIOXANE", "inchikey": "ACCCAQVFLWDUTB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O3/c1-10-7-8-13-12(15-10)9-14-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3", "smiles": "O(C=1C=CC=CC1)CC2OCCC(O2)C"}, {"compound_id": 3198246, "pref_name": "5,7-DIMETHYL-1,8-NAPHTHYRIDIN-2-YLAMINE", "inchikey": "BOSVHBKQNJZNHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3/c1-6-5-7(2)12-10-8(6)3-4-9(11)13-10/h3-5H,1-2H3,(H2,11,12,13)", "smiles": "Cc1cc(C)c2ccc(N)nc2n1"}, {"compound_id": 3444165, "pref_name": "N-(4-(1H-IMIDAZOL-4-YL)BUTYL)-N-METHYL-2-NITROETHENE-1,1-DIAMINE", "inchikey": "YJDHFHQDJMUVEQ-JXMROGBWSA-N", "inchi": "InChI=1S/C10H17N5O2/c1-11-10(7-15(16)17)13-5-3-2-4-9-6-12-8-14-9/h6-8,11,13H,2-5H2,1H3,(H,12,14)/b10-7+", "smiles": "CN\\C(=C/[N+](=O)[O-])\\NCCCCc1c[nH]cn1"}, {"compound_id": 3201007, "pref_name": "2-(2-METHOXYPROPOXY)PROPANOL", "inchikey": "CUDYYMUUJHLCGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O3/c1-6(4-8)10-5-7(2)9-3/h6-8H,4-5H2,1-3H3", "smiles": "COC(C)COC(C)CO"}, {"compound_id": 3224142, "pref_name": "1-METHYL-2-[(2-METHYL-4-OXO-4H-PYRAN-3-YL)OXY]-2-OXOETHYL LACTATE", "inchikey": "FMQDULZFGYZECU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O7/c1-6(13)11(15)18-8(3)12(16)19-10-7(2)17-5-4-9(10)14/h4-6,8,13H,1-3H3", "smiles": "O=C1C=COC(=C1OC(=O)C(OC(=O)C(O)C)C)C"}, {"compound_id": 3228479, "pref_name": "1,3-BENZENEDIMETHANOL, .ALPHA.1,.ALPHA.1,.ALPHA.3,.ALPHA.3-TETRAMETHYL-", "inchikey": "UGPWRRVOLLMHSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-11(2,13)9-6-5-7-10(8-9)12(3,4)14/h5-8,13-14H,1-4H3", "smiles": "C1=C(C=CC=C1C(C)(C)O)C(C)(C)O"}, {"compound_id": 3233413, "pref_name": "TETRASODIUM 4,4'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[3-AMINONAPHTHALENE-2,7-DISULPHONATE]", "inchikey": "CVJSWNBRXDCNDI-UHFFFAOYSA-J", "inchi": "InChI=1/C32H22Cl2N6O12S4.4Na/c33-23-11-15(1-7-25(23)37-39-31-21-5-3-19(53(41,42)43)9-17(21)13-27(29(31)35)55(47,48)49)16-2-8-26(24(34)12-16)38-40-32-22-6-4-20(54(44,45)46)10-18(22)14-28(30(32)36)56(50,51)52;;;;/h1-14H,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(N)C2N=NC3=CC=C(C=C3Cl)C4=CC=C(N=NC=5C(N)=C(C=C6C=C(C=CC65)S(=O)(=O)[O-])S(=O)(=O)[O-])C(Cl)=C4)S(=O)(=O)[O-]"}, {"compound_id": 3453491, "pref_name": "N-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-2-((6-CHLOROPYRIDIN-3-YL)METHOXY)BENZAMIDE", "inchikey": "JELSBQVZRMLBNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13ClF6N2O2/c22-18-6-5-12(10-29-18)11-32-17-4-2-1-3-16(17)19(31)30-15-8-13(20(23,24)25)7-14(9-15)21(26,27)28/h1-10H,11H2,(H,30,31)", "smiles": "FC(F)(F)c1cc(NC(=O)c2ccccc2OCc3ccc(Cl)nc3)cc(c1)C(F)(F)F"}, {"compound_id": 3195595, "pref_name": "PECTENOTOXIN 2 SECO ACID", "inchikey": "DGIMWLBARADZNP-QGQVZTCLSA-N", "inchi": "InChI=1S/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/b11-10+,26-21+/t27-,28+,29+,30+,32-,33?,34?,35?,36+,37?,38?,39+,40-,42+,43-,44+,45-,46-,47+/m0/s1", "smiles": "C[C@@H]1CCO[C@@]([C@@H]1O)(C2C[C@H](C(O2)/C=C/C(=C/[C@H](C)C[C@]3(CC[C@@H](O3)[C@]45CC[C@](O4)(CC(O5)C6C(=O)C[C@](O6)(C)[C@H](C7CC[C@@]8(O7)CCC[C@H](O8)[C@@H](C)C(=O)O)O)C)C)/C)O)O"}, {"compound_id": 3213318, "pref_name": "5-CHLORO-6-HYDROXY-4(1H)-PYRIMIDINONE", "inchikey": "VZKFMOMJNOUARI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClN2O2/c5-2-3(8)6-1-7-4(2)9/h1H,(H2,6,7,8,9)", "smiles": "Oc1c(Cl)c(=O)[nH]cn1"}, {"compound_id": 3232990, "pref_name": "2,5-DIETHYL-3,4-DIHYDRO-2H-PYRAN-2-CARBALDEHYDE", "inchikey": "SQZVYXOKAXPDKY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-3-9-5-6-10(4-2,8-11)12-7-9/h7-8H,3-6H2,1-2H3", "smiles": "O=CC1(OC=C(CC)CC1)CC"}, {"compound_id": 3231854, "pref_name": "BENZO[B]FLUORENONE", "inchikey": "AGCQBGSDLGORJV-UHFFFAOYSA-N", "smiles": "O=C1C=CC=C2C3=C(C=C4C(C=CC=C4)=C3)C=C12"}, {"compound_id": 3253168, "pref_name": "HEXADECYL 3-[4-(DIETHYLAMINO)-2-ETHOXYPHENYL]-3-(1-ETHYL-2-METHYL-1H-INDOL-3-YL)-1,3-DIHYDRO-1-OXOISOBENZOFURAN-5-CARBOXYLATE", "inchikey": "FGRUXJLXBWXXGP-UHFFFAOYSA-N", "inchi": "InChI=1/C48H66N2O5/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-26-33-54-46(51)37-29-31-39-42(34-37)48(55-47(39)52,45-36(6)50(10-4)43-28-25-24-27-40(43)45)41-32-30-38(49(8-2)9-3)35-44(41)53-11-5/h24-25,27-32,34-35H,7-23,26,33H2,1-6H3", "smiles": "O=C(OCCCCCCCCCCCCCCCC)C1=CC=C2C(=O)OC(C3=CC=C(C=C3OCC)N(CC)CC)(C2=C1)C=4C=5C=CC=CC5N(C4C)CC"}, {"compound_id": 3434257, "pref_name": "2-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOL-5-YL)-4-(4-PHENOXYPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "LJDQRPYYRQCNOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClN3O2/c1-3-17-19(22)20(25(2)24-17)21-23-18(13-26-21)14-9-11-16(12-10-14)27-15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3", "smiles": "CCc1nn(C)c(C2=NC(CO2)c3ccc(Oc4ccccc4)cc3)c1Cl"}, {"compound_id": 3241966, "pref_name": "SODIUM MYRISTOAM- PHOACETATE", "inchikey": "KDHCLHULPPOIFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38N2O3.Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-21(16-17-23)14-15-22(19)18-20(24)25;;/h23H,2-18H2,1H3;;1H2/q;+1;/p-1", "smiles": "[OH-].[Na+].CCCCCCCCCCCCC[C+]1N(CCO)CCN1CC([O-])=O"}, {"compound_id": 3447233, "pref_name": "(+/-)-1,1-DIMETHYL-2-NITRO-3-(TETRAHYDRO-3-FURYLMETHYL)-GUANIDINE", "inchikey": "KQVIYRWUTRXABG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N4O3/c1-11(2)8(10-12(13)14)9-5-7-3-4-15-6-7/h7H,3-6H2,1-2H3,(H,9,10)", "smiles": "CN(C)\\C(=N/[N+](=O)[O-])\\NCC1CCOC1"}, {"compound_id": 3228079, "pref_name": "RONIFIBRATE", "inchikey": "AYJVGKWCGIYEAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3", "smiles": "CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)c1cccnc1"}, {"compound_id": 2324676, "pref_name": "EDRALBRUTINIB", "inchikey": "DNPOFZXZJJDQLB-MRXNPFEDSA-N", "inchi": "InChI=1S/C26H21F2N5O3/c1-2-4-21(34)32-12-11-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-7-9-17(10-8-15)36-24-19(27)5-3-6-20(24)28/h3,5-10,14,16H,11-13H2,1H3,(H2,29,30)(H,31,35)/t16-/m1/s1", "smiles": "CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1"}, {"compound_id": 3441055, "pref_name": "2-METHOXY-4-(2-PROPENYL)PHENYL 3,5-DIMETHOXYBENZOATE", "inchikey": "JEGZXFMXRKJNBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O5/c1-5-6-13-7-8-17(18(9-13)23-4)24-19(20)14-10-15(21-2)12-16(11-14)22-3/h5,7-12H,1,6H2,2-4H3", "smiles": "COc1cc(OC)cc(c1)C(=O)Oc2ccc(CC=C)cc2OC"}, {"compound_id": 3233397, "pref_name": "METHYL N-CARBAMOYLMALEAMATE", "inchikey": "DSQHQLPYWULAMJ-IHWYPQMZSA-N", "inchi": "InChI=1/C6H8N2O4/c1-12-5(10)3-2-4(9)8-6(7)11/h2-3H,1H3,(H3,7,8,9,11)", "smiles": "O=C(OC)C=CC(=O)NC(=O)N"}, {"compound_id": 3212093, "pref_name": "HEPTABROMODIPHENYL ETHER", "inchikey": "NLBLNZDNOSSGPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7O/c13-4-2-1-3-5(6(4)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H", "smiles": "Brc1cccc(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c1Br"}, {"compound_id": 3447042, "pref_name": "3-CHLORO-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID", "inchikey": "CSKGTUGORXMNNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClN2O2/c1-8-3(5(9)10)2-4(6)7-8/h2H,1H3,(H,9,10)", "smiles": "Cn1nc(Cl)cc1C(=O)O"}, {"compound_id": 3445081, "pref_name": "CYCLOPENTYL ETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "YNMNGBPFRGEJKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27ClN2O4S/c1-4-31-24(29)20-14(2)27-15(3)21(25(30)32-18-7-5-6-8-18)22(20)19-13-33-23(28-19)16-9-11-17(26)12-10-16/h9-13,18,22,27H,4-8H2,1-3H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC4CCCC4)C"}, {"compound_id": 3214858, "pref_name": "MCPB ETHYL", "inchikey": "XNKARWLGLZGMGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3", "smiles": "CCOC(=O)CCCOc1c(C)cc(Cl)cc1"}, {"compound_id": 3231100, "pref_name": "1-AMINO-N-BUTYL-9,10-DIHYDRO-4-(METHYLAMINO)-9,10-DIOXOANTHRACENE-2-CARBOXAMIDE", "inchikey": "UNEWTZKBSHBFEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O3/c1-3-4-9-23-20(26)13-10-14(22-2)15-16(17(13)21)19(25)12-8-6-5-7-11(12)18(15)24/h5-8,10,22H,3-4,9,21H2,1-2H3,(H,23,26)", "smiles": "CCCCNC(=O)c1cc(NC)c2C(=O)c3c(cccc3)C(=O)c2c1N"}, {"compound_id": 2127970, "pref_name": "QUETIAPINE", "inchikey": "URKOMYMAXPYINW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2", "smiles": "OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1"}, {"compound_id": 3428420, "pref_name": "TERT-BUTYL 4'-((3-BUTYL-5-OXO-1-(5-PENTANAMIDO-2-(TRIFLUOROMETHYL)PHENYL)-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "AADDKLKFCNPPIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H41F4N5O6S/c1-6-8-14-31-42-45(29-21-25(41-32(46)15-9-7-2)18-19-27(29)36(38,39)40)34(48)44(31)22-24-17-16-23(20-28(24)37)26-12-10-11-13-30(26)52(49,50)43-33(47)51-35(3,4)5/h10-13,16-21H,6-9,14-15,22H2,1-5H3,(H,41,46)(H,43,47)", "smiles": "CCCCC(=O)Nc1ccc(c(c1)N2N=C(CCCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O)C(F)(F)F"}, {"compound_id": 3228411, "pref_name": "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-HEPTADECAOXADOPENTACONTAN-52-OL", "inchikey": "QDAPBOYXHLNTAG-UHFFFAOYSA-N", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3457338, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}BENZAMIDE", "inchikey": "GAFRXYYJACSQQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24FN3O4/c24-17-6-8-19(9-7-17)31-15-14-27-21(29)23(26-22(27)30)12-10-18(11-13-23)25-20(28)16-4-2-1-3-5-16/h1-9,18H,10-15H2,(H,25,28)(H,26,30)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NC(=O)c4ccccc4)C2=O)cc1"}, {"compound_id": 3447906, "pref_name": "RAC-ETHYL 2-(4-(BENZO[D]OXAZOL-2-YL(METHYL)AMINO)PHENOXY)PROPANOATE", "inchikey": "WOMNKGNYXPTMEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4/c1-4-23-18(22)13(2)24-15-11-9-14(10-12-15)21(3)19-20-16-7-5-6-8-17(16)25-19/h5-13H,4H2,1-3H3", "smiles": "CCOC(=O)C(C)Oc1ccc(cc1)N(C)c2oc3ccccc3n2"}, {"compound_id": 3236727, "pref_name": "1-BENZYLOXY-4-(1-METHYL-1-PHENYLETHYL)BENZENE", "inchikey": "IZLBYQPKAHATAF-UHFFFAOYSA-N", "inchi": "InChI=1/C22H22O/c1-22(2,19-11-7-4-8-12-19)20-13-15-21(16-14-20)23-17-18-9-5-3-6-10-18/h3-16H,17H2,1-2H3", "smiles": "O(C1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C)CC=3C=CC=CC3"}, {"compound_id": 3196047, "pref_name": "2,4,10-TRIOXA-7-AZAUNDECAN-11-OIC ACID, 7-[4-[(2-CYANO-4-NITROPHENYL)AZO]PHENYL]-3-OXO-, METHYL ESTER", "inchikey": "GTHNVSHMWNWRTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N5O8/c1-31-20(27)33-11-9-25(10-12-34-21(28)32-2)17-5-3-16(4-6-17)23-24-19-8-7-18(26(29)30)13-15(19)14-22/h3-8,13H,9-12H2,1-2H3/b24-23-", "smiles": "COC(=O)OCCN(CCOC(=O)OC)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N"}, {"compound_id": 3257174, "pref_name": "3-METHYL-4-PHENYL-3-BUTENAMIDE", "inchikey": "KAJZGRFYZKWYDX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,12,13)", "smiles": "O=C(N)CC(=CC=1C=CC=CC1)C"}, {"compound_id": 3216988, "pref_name": "C6 ALKYLAMINO[ETHYL] SULFOSUCCINATE", "inchikey": "NWIGEGCHEISFSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21NO5S/c1-3-5-6-7-8-13-11(14)9(4-2)10(12(13)15)19(16,17)18/h9-10H,3-8H2,1-2H3,(H,16,17,18)", "smiles": "O=C1N(CCCCCC)C(C(C1CC)S(=O)(O)=O)=O"}, {"compound_id": 3227262, "pref_name": "2-BUTYL-3,6-DIHYDRO-4,6-DIMETHYL-2H-PYRAN", "inchikey": "KBFFVAYZFNJXAW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-4-5-6-11-8-9(2)7-10(3)12-11/h7,10-11H,4-6,8H2,1-3H3", "smiles": "O1C(C=C(C)CC1CCCC)C"}, {"compound_id": 3230659, "pref_name": "BENZALDEHYDE, 2-ETHOXY-", "inchikey": "DUVJMSPTZMCSTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-11-9-6-4-3-5-8(9)7-10/h3-7H,2H2,1H3", "smiles": "CCOc1c(C=O)cccc1"}, {"compound_id": 3223386, "pref_name": "GAMITHROMYCIN", "inchikey": "VWAMTBXLZPEDQO-UZSBJOJWSA-N", "inchi": "InChI=1S/C40H76N2O12/c1-15-17-42-21-22(3)33(44)40(11,48)29(16-2)52-36(46)26(7)32(53-30-20-39(10,49-14)34(45)27(8)51-30)25(6)35(38(9,47)19-23(42)4)54-37-31(43)28(41(12)13)18-24(5)50-37/h22-35,37,43-45,47-48H,15-21H2,1-14H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+,37-,38+,39+,40+/m0/s1", "smiles": "CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@H]1C"}, {"compound_id": 3236514, "pref_name": "2-HYDRAZINO-4-(4-NITROPHENYL)THIAZOLE", "inchikey": "ZOJPXCPZDSRIKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N4O2S/c10-12-9-11-8(5-16-9)6-1-3-7(4-2-6)13(14)15/h1-5H,10H2,(H,11,12)", "smiles": "NNC1=NC(=CS1)C1=CC=C(C=C1)[N+]([O-])=O"}, {"compound_id": 3201676, "pref_name": "2-O-METHOXYESTRADIOL", "inchikey": "CQOQDQWUFQDJMK-SSTWWWIQSA-N", "inchi": "InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)OC)O)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3214099, "pref_name": "10-(4'-FLUOROBENZYL)-2,10-DIHYDROIMIDAZO[2,1-B]QUINAZOLIN-5(3H)-ONE HYDROCHLORIDE", "inchikey": "FVMDVJBTJHLTEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14FN3O/c18-13-7-5-12(6-8-13)11-21-15-4-2-1-3-14(15)16(22)20-10-9-19-17(20)21/h1-8H,9-11H2", "smiles": "[H+].[Cl-].Fc1ccc(CN2c3ccccc3C(=O)N4CCN=C24)cc1"}, {"compound_id": 3447310, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5,5-DIMETHOXY-2-(NITROMETHYLENE)HEXAHYDROPYRIMIDINE", "inchikey": "FGJIWNSSLLMTNS-KPKJPENVSA-N", "inchi": "InChI=1S/C13H17ClN4O4/c1-21-13(22-2)8-16-12(7-18(19)20)17(9-13)6-10-3-4-11(14)15-5-10/h3-5,7,16H,6,8-9H2,1-2H3/b12-7+", "smiles": "COC1(CN\\C(=C/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1)OC"}, {"compound_id": 3220588, "pref_name": "ALLYL ANTHRANILATE", "inchikey": "UCANFCXAKYMFGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2", "smiles": "Nc1ccccc1C(=O)OCC=C"}, {"compound_id": 3230309, "pref_name": "2-(4-AMINOPENTYL(ETHYL)AMINO)ETHANOL", "inchikey": "XUVXSSOPXQRCGL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H22N2O/c1-3-11(7-8-12)6-4-5-9(2)10/h9,12H,3-8,10H2,1-2H3", "smiles": "OCCN(CC)CCCC(N)C"}, {"compound_id": 2125551, "pref_name": "TROSPIUM CHLORIDE", "inchikey": "RVCSYOQWLPPAOA-QKYUOBHYSA-M", "inchi": "InChI=1S/C25H30NO3.ClH/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26;/h1-6,9-12,21-23,28H,7-8,13-18H2;1H/q+1;/p-1/t21-,22+,23+;", "smiles": "O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-]"}, {"compound_id": 3428765, "pref_name": "D-1-PHENYLETHYL ", "inchikey": "WAPNOHKVXSQRPX-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1", "smiles": "C[C@@H](O)c1ccccc1"}, {"compound_id": 3254994, "pref_name": "ETHYL 5-OXO-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "WBFXQKNQVZMOSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "smiles": "CCOC(=O)C1=NN(C(=O)C1)c1ccccc1"}, {"compound_id": 3236941, "pref_name": "ETHYL 2,6,6-TRIMETHYLCYCLOHEXA-2,4-DIENE-1-CARBOXYLATE", "inchikey": "ZANQMOGWQBCGBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-8,10H,5H2,1-4H3", "smiles": "CCOC(=O)C1C(=CC=CC1(C)C)C"}, {"compound_id": 3198054, "pref_name": "P-TOLYL BUTYRATE", "inchikey": "RRXBRABFDRJAPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-3-4-11(12)13-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3", "smiles": "CCCC(=O)Oc1ccc(C)cc1"}, {"compound_id": 3246646, "pref_name": "PROPANE, 2,2'-THIOBIS-", "inchikey": "XYWDPYKBIRQXQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3", "smiles": "CC(C)SC(C)C"}, {"compound_id": 3447779, "pref_name": "(6AR,7S,10AS)-METHYL 7,10A-DIMETHYL-2-OXO-2,4,5,6,6A,7,8,9,10,10A-DECAHYDRO-1H-BENZO[F]ISOCHROMENE-7-CARBOXYLATE", "inchikey": "IKRQEVWMISTDNN-XYPHTWIQSA-N", "inchi": "InChI=1S/C17H24O4/c1-16-7-4-8-17(2,15(19)20-3)13(16)6-5-11-10-21-14(18)9-12(11)16/h13H,4-10H2,1-3H3/t13-,16-,17+/m1/s1", "smiles": "COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCC3=C2CC(=O)OC3"}, {"compound_id": 3246988, "pref_name": "4-METHYLUMBELLIFERYL SULFATE", "inchikey": "FUYLLJCBCKRIAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)", "smiles": "CC1=CC(=O)OC2=CC(OS(O)(=O)=O)=CC=C12"}, {"compound_id": 3219114, "pref_name": "(2R)-3-CYANO-2-HYDROXY-N,N,N-TRIMETHYLPROPAN-1-AMINIUM", "inchikey": "NZDSGBWRZXBCRU-SSDOTTSWSA-N", "inchi": "InChI=1S/C7H15N2O/c1-9(2,3)6-7(10)4-5-8/h7,10H,4,6H2,1-3H3/q+1/t7-/m1/s1", "smiles": "C[N+](C)(C)C[C@H](O)CC#N"}, {"compound_id": 3239928, "pref_name": "5-ETHYNYLBENZO-1,3-DIOXOLE", "inchikey": "XMXCRJLWEKHZAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O2/c1-2-7-3-4-8-9(5-7)11-6-10-8/h1,3-5H,6H2", "smiles": "C#Cc1cc2c(OCO2)cc1"}, {"compound_id": 3426670, "pref_name": "NORDAZEPAM", "inchikey": "AKPLHCDWDRPJGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)", "smiles": "Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1"}, {"compound_id": 3250914, "pref_name": "HYDROXYTHIOHOMOSILDENAFIL", "inchikey": "XZVSAQIQEGFWQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N6O4S2/c1-4-6-18-20-21(27(3)26-18)23(34)25-22(24-20)17-15-16(7-8-19(17)33-5-2)35(31,32)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,34)", "smiles": "CCCc1nn(c2c1nc([nH]c2=S)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)CCO)C"}, {"compound_id": 3259951, "pref_name": "ACETAMIDE, N-[5-[BIS(2-CYANOETHYL)AMINO]-2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]-", "inchikey": "IQWWXXQLHSFCJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19BrN8O6/c1-13(31)25-16-11-18(28(7-3-5-23)8-4-6-24)20(36-2)12-17(16)26-27-21-15(22)9-14(29(32)33)10-19(21)30(34)35/h9-12H,3-4,7-8H2,1-2H3,(H,25,31)/b27-26+", "smiles": "COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CCC#N)CCC#N"}, {"compound_id": 3432474, "pref_name": "(E)-1-PHENYL-3-(2-(TRIFLUOROMETHYL)PHENYL)PROP-2-EN-1-ONE ", "inchikey": "NUNGHCGIWAQKCC-ZHACJKMWSA-N", "inchi": "InChI=1S/C16H11F3O/c17-16(18,19)14-9-5-4-6-12(14)10-11-15(20)13-7-2-1-3-8-13/h1-11H/b11-10+", "smiles": "FC(F)(F)c1ccccc1\\C=C\\C(=O)c2ccccc2"}, {"compound_id": 3204491, "pref_name": "TRICHLOROCYCLOPENTADIENE", "inchikey": "XNDOHPGHNCJWSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Cl3/c6-3-1-2-4(7)5(3)8/h1H,2H2", "smiles": "ClC1=C(Cl)C(Cl)=CC1"}, {"compound_id": 2127693, "pref_name": "PARDOPRUNOX", "inchikey": "YVPUUUDAZYFFQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)", "smiles": "CN1CCN(c2cccc3[nH]c(=O)oc23)CC1"}, {"compound_id": 3443331, "pref_name": "3-BENZYLOXY-17-GLUTAROYLOXY-16,17-SECOESTRA-1,3,5(10)-TRIENE-16-NITRILE", "inchikey": "HLOVDOBVOZUFNF-KMFVSHEXSA-N", "inchi": "InChI=1S/C30H35NO5/c1-30(20-36-29(34)9-5-8-28(32)33)16-14-25-24-13-11-23(35-19-21-6-3-2-4-7-21)18-22(24)10-12-26(25)27(30)15-17-31/h2-4,6-7,11,13,18,25-27H,5,8-10,12,14-16,19-20H2,1H3,(H,32,33)/t25-,26-,27+,30-/m1/s1", "smiles": "C[C@]1(COC(=O)CCCC(=O)O)CC[C@H]2[C@@H](CCc3cc(OCc4ccccc4)ccc23)[C@@H]1CC#N"}, {"compound_id": 3232539, "pref_name": "FLUOROTRIPENTYLSTANNANE", "inchikey": "KNDYEMGWGHDSDW-UHFFFAOYSA-M", "inchi": "InChI=1/3C5H11.FH.Sn/c3*1-3-5-4-2;;/h3*1,3-5H2,2H3;1H;/q;;;;+1/p-1/rC15H33FSn/c1-4-7-10-13-17(16,14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3", "smiles": "F[Sn](CCCCC)(CCCCC)CCCCC"}, {"compound_id": 3223277, "pref_name": "1,1'-METHYLENEBIS(2,4,5-TRICHLOROBENZENE)", "inchikey": "USIOLZNYOHTTHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl6/c14-8-4-12(18)10(16)2-6(8)1-7-3-11(17)13(19)5-9(7)15/h2-5H,1H2", "smiles": "Clc1cc(Cl)c(Cc2cc(Cl)c(Cl)cc2Cl)cc1Cl"}, {"compound_id": 2318731, "pref_name": "CHLOROPHENYLPIPERAZINE", "inchikey": "VHFVKMTVMIZMIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2", "smiles": "Clc1cccc(N2CCNCC2)c1"}, {"compound_id": 3446698, "pref_name": "3-(4-(4-CHLOROPHENYL)THIAZOL-2-YL)-2-IMINO-5-(2-NITROBENZYLIDENE)THIAZOLIDIN-4-ONE", "inchikey": "ODZIYCKBBKOIDY-YAPNPGLHSA-N", "inchi": "InChI=1S/C19H11ClN4O3S2/c20-13-7-5-11(6-8-13)14-10-28-19(22-14)23-17(25)16(29-18(23)21)9-12-3-1-2-4-15(12)24(26)27/h1-10,21H/b16-9-,21-18?", "smiles": "[O-][N+](=O)c1ccccc1\\C=C\\2/SC(=N)N(C2=O)c3nc(cs3)c4ccc(Cl)cc4"}, {"compound_id": 3448179, "pref_name": "4-CHLORO-N-ISOBUTYL-N-(4-ISOPROPYLBENZYL)PENT-2-ENAMIDE", "inchikey": "RNPCEKKNGJOHBS-IZZDOVSWSA-N", "inchi": "InChI=1S/C19H28ClNO/c1-14(2)12-21(19(22)11-6-16(5)20)13-17-7-9-18(10-8-17)15(3)4/h6-11,14-16H,12-13H2,1-5H3/b11-6+", "smiles": "CC(C)CN(Cc1ccc(cc1)C(C)C)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3200773, "pref_name": "2,4-THIOPHENEDICARBONITRILE, 5-AMINO-3-METHYL-", "inchikey": "GCSCENSWKWQJQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3S/c1-4-5(2-8)7(10)11-6(4)3-9/h10H2,1H3", "smiles": "Cc1c(sc(N)c1C#N)C#N"}, {"compound_id": 3446614, "pref_name": "2-BROMO-4-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)PENTANAMIDE", "inchikey": "UQDFEAGJOHGARS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrF3N3OS/c1-4(2)3-5(10)6(17)14-8-16-15-7(18-8)9(11,12)13/h4-5H,3H2,1-2H3,(H,14,16,17)", "smiles": "CC(C)CC(Br)C(=O)Nc1nnc(s1)C(F)(F)F"}, {"compound_id": 3448547, "pref_name": "3,4-DIMETHYL-1-P-TOLYL-1H-PYRROLE-2,5-DIONE", "inchikey": "ZIENPGZGXSDBIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO2/c1-8-4-6-11(7-5-8)14-12(15)9(2)10(3)13(14)16/h4-7H,1-3H3", "smiles": "CC1=C(C)C(=O)N(C1=O)c2ccc(C)cc2"}, {"compound_id": 3239833, "pref_name": "(S)-2,2,3-TRIMETHYLCYCLOPENT-3-ENE-1-ETHYL ACETATE", "inchikey": "FYGXDINYRBSPIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-8-6-7-11(12(8,4)5)9(2)14-10(3)13/h6,9,11H,7H2,1-5H3", "smiles": "CC(OC(C)=O)C1CC=C(C)C1(C)C"}, {"compound_id": 3231628, "pref_name": "ETHYL 3-(ACETOXY)OCTANOATE", "inchikey": "AYGKSMFCRAQKPK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O4/c1-4-6-7-8-11(16-10(3)13)9-12(14)15-5-2/h11H,4-9H2,1-3H3", "smiles": "O=C(OC(CC(=O)OCC)CCCCC)C"}, {"compound_id": 3262239, "pref_name": "3ALPHA,7BETA,12BETA-TRIHYDROXY-5ALPHA-CHOLAN-24-OIC ACID", "inchikey": "BHQCQFFYRZLCQQ-JWQTVRMOSA-N", "inchi": "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@@H]1C[C@@H]3O)O"}, {"compound_id": 3430725, "pref_name": "1-TERT-BUTYL-7-(4-((4-CHLOROPHENYL)(PHENYL)METHYL)PIPERAZIN-1-YL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "WOYHVLDENCIVMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H31ClN4O5/c1-31(2,3)35-19-24(30(38)39)29(37)23-17-27(36(40)41)26(18-25(23)35)33-13-15-34(16-14-33)28(20-7-5-4-6-8-20)21-9-11-22(32)12-10-21/h4-12,17-19,28H,13-16H2,1-3H3,(H,38,39)", "smiles": "CC(C)(C)N1C=C(C(=O)O)C(=O)c2cc(c(cc12)N3CCN(CC3)C(c4ccccc4)c5ccc(Cl)cc5)[N+](=O)[O-]"}, {"compound_id": 3258961, "pref_name": "(N-6)-METHYLADENINE", "inchikey": "CKOMXBHMKXXTNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)", "smiles": "CNC1=NC=NC2=C1NC=N2"}, {"compound_id": 3253128, "pref_name": "4,8-DICHLORO-2,6-DIPIPERIDINOPYRIMIDO(5,4-D)PYRIMIDINE", "inchikey": "WQLZHZNMYLIOEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20Cl2N6/c17-13-12-11(19-15(21-13)23-7-3-1-4-8-23)14(18)22-16(20-12)24-9-5-2-6-10-24/h1-10H2", "smiles": "Clc1nc(nc2c1nc(nc2Cl)N1CCCCC1)N1CCCCC1"}, {"compound_id": 3246292, "pref_name": "CYCLOHEPTANOL", "inchikey": "QCRFMSUKWRQZEM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O/c8-7-5-3-1-2-4-6-7/h7-8H,1-6H2", "smiles": "OC1CCCCCC1"}, {"compound_id": 3193054, "pref_name": "5-HYDROXYNICOTINIC ACID", "inchikey": "ATTDCVLRGFEHEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO3/c8-5-1-4(6(9)10)2-7-3-5/h1-3,8H,(H,9,10)", "smiles": "C1=C(C=NC=C1O)C(=O)O"}, {"compound_id": 3211949, "pref_name": "CHLOROALKANES", "inchikey": "GHPXWFDSOBCWEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34Cl8/c1-3-4-14(22)5-6-16(24)12-20(28)18(26)10-8-15(23)7-9-17(25)19(27)11-13(2)21/h13-20H,3-12H2,1-2H3", "smiles": "CCCC(Cl)CCC(Cl)CC(Cl)C(Cl)CCC(Cl)CCC(Cl)C(Cl)CC(C)Cl"}, {"compound_id": 3208667, "pref_name": "BENZENE, 1-ETHOXY-2-NITRO-", "inchikey": "XGLGESCVNJSAQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3", "smiles": "CCOc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3242836, "pref_name": "2-PROPYLISONICOTINAMIDE", "inchikey": "OGXRHACCPMCVIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)", "smiles": "CCCc1nccc(c1)C(=O)N"}, {"compound_id": 3454088, "pref_name": "N,N,4-TRIMETHYL-N'-TOSYLBENZIMIDAMIDE", "inchikey": "JZIKSJXMUOFDIZ-ZCXUNETKSA-N", "inchi": "InChI=1S/C17H20N2O2S/c1-13-5-9-15(10-6-13)17(19(3)4)18-22(20,21)16-11-7-14(2)8-12-16/h5-12H,1-4H3/b18-17-", "smiles": "CN(C)\\C(=N/S(=O)(=O)c1ccc(C)cc1)\\c2ccc(C)cc2"}, {"compound_id": 3437426, "pref_name": "3-ETHYL-6-(3-(2,4-DICHLOROPHENYL)-1H-PYRAZOL-4-YL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "BOVPOCJTZWTFMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2N6S/c1-2-11-18-20-14-22(11)21-13(23-14)9-6-17-19-12(9)8-4-3-7(15)5-10(8)16/h3-6H,2H2,1H3,(H,17,19)", "smiles": "CCc1nnc2sc(nn12)c3c[nH]nc3c4ccc(Cl)cc4Cl"}, {"compound_id": 3440419, "pref_name": "(E)-METHYL 2-(2-((2-((E)-3-(3,4-DIMETHYLPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "ZRWZCVKJHDCEBZ-VIMOPFCOSA-N", "inchi": "InChI=1S/C29H28O5/c1-20-13-14-22(17-21(20)2)15-16-27(30)25-11-7-8-12-28(25)34-18-23-9-5-6-10-24(23)26(19-32-3)29(31)33-4/h5-17,19H,18H2,1-4H3/b16-15+,26-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccccc2C(=O)\\C=C\\c3ccc(C)c(C)c3"}, {"compound_id": 3258224, "pref_name": "PROPYL 2,4-DECADIENOATE", "inchikey": "RKDOXCGYGLYOBV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h8-11H,3-7,12H2,1-2H3", "smiles": "CCCOC(=O)C=CC=CCCCCC"}, {"compound_id": 2320621, "pref_name": "MAGNESIUM OXYBATE", "inchikey": "QWZIZKOBUUSCLO-UHFFFAOYSA-L", "inchi": "InChI=1S/2C4H8O3.Mg/c2*5-3-1-2-4(6)7;/h2*5H,1-3H2,(H,6,7);/q;;+2/p-2", "smiles": "O=C([O-])CCCO.O=C([O-])CCCO.[Mg+2]"}, {"compound_id": 3229620, "pref_name": "3,4,7-TRICHLORODIBENZOFURAN", "inchikey": "RPJJBTSXPNFUTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-1-2-7-8-3-4-9(14)11(15)12(8)16-10(7)5-6/h1-5H", "smiles": "ClC1=CC=C2C(OC3=C(Cl)C(Cl)=CC=C23)=C1"}, {"compound_id": 3248893, "pref_name": "ISOTRIDECANAMINE", "inchikey": "NGKIIKNJVVBNNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29N/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h13H,3-12,14H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCN"}, {"compound_id": 3441208, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-N'-ETHOXYSULFANYL-BENZOHYDRAZIDE", "inchikey": "JHJNUYPKYXPSRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O3S/c1-5-25-26-22(19(24)17-14-10-7-11-15-17)21(20(2,3)4)18(23)16-12-8-6-9-13-16/h6-15H,5H2,1-4H3", "smiles": "CCOSN(N(C(=O)c1ccccc1)C(C)(C)C)C(=O)c2ccccc2"}, {"compound_id": 3444173, "pref_name": "REL-(1R,3S)-1-(AMINOMETHYL)-3-PHENYLISOCHROMAN-5,6-DIOL HYDROCHLORIDE", "inchikey": "PQPGUUQPTSMLKU-YYLIZZNMSA-N", "inchi": "InChI=1S/C16H17NO3.ClH/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10;/h1-7,14-15,18-19H,8-9,17H2;1H/t14-,15-;/m0./s1", "smiles": "Cl.NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)c3ccccc3"}, {"compound_id": 3448265, "pref_name": "(3AS,6AR,8R,9AS,9BS)-6A,8,9A-TRIHYDROXY-3,6,9-TRIMETHYLENEDECAHYDROAZULENO[4,5-B]FURAN-2(9BH)-ONE", "inchikey": "IICSMQDQXPQQJS-OEMOEHNSSA-N", "inchi": "InChI=1S/C15H18O5/c1-7-4-5-10-8(2)13(17)20-12(10)15(19)9(3)11(16)6-14(7,15)18/h10-12,16,18-19H,1-6H2/t10-,11+,12-,14+,15-/m0/s1", "smiles": "O[C@@H]1C[C@@]2(O)C(=C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@]2(O)C1=C"}, {"compound_id": 3449353, "pref_name": "2,7-DIPHENYL-4H-PYRAZOLO[1,5-C][1,3,5]THIADIAZIN-4-ONE", "inchikey": "QTCFTVGKPKHYJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N3OS/c21-17-20-15(11-14(19-20)12-7-3-1-4-8-12)18-16(22-17)13-9-5-2-6-10-13/h1-11H", "smiles": "O=C1SC(=Nc2cc(nn12)c3ccccc3)c4ccccc4"}, {"compound_id": 3433140, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-1-(2-FLUOROPHENYL)-2-OXOETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "DQQUCPPWEYIRCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClFN4O2S/c1-15-12-13-18(14-20(15)26)31(25(33)23-16(2)29-30-34-23)22(19-10-6-7-11-21(19)27)24(32)28-17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3ccccc3F)C(=O)c4snnc4C"}, {"compound_id": 3222553, "pref_name": "P-(4,5-DIHYDRO-3-METHYL-1H-PYRAZOL-1-YL)BENZENESULPHONIC ACID", "inchikey": "OIIYGQQTABANCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3S/c1-8-6-7-12(11-8)9-2-4-10(5-3-9)16(13,14)15/h2-5H,6-7H2,1H3,(H,13,14,15)", "smiles": "CC1=NN(CC1)c1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3245921, "pref_name": "3-CHLORO-5-METHOXYANILINE", "inchikey": "XLAVBRTYEPFKSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClNO/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,9H2,1H3", "smiles": "COc1cc(Cl)cc(N)c1"}, {"compound_id": 3256941, "pref_name": "(E)-2,5-DIMETHYLHEX-3-ENE", "inchikey": "KNCMKWVOMRUHKZ-AATRIKPKSA-N", "inchi": "InChI=1/C8H16/c1-7(2)5-6-8(3)4/h5-8H,1-4H3", "smiles": "C(=CC(C)C)C(C)C"}, {"compound_id": 3246022, "pref_name": "O,O-BIS(4-METHYLPENTAN-2-YL) S-HYDROGEN PHOSPHORODITHIOATE", "inchikey": "KGYKKBGZPGVFOS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27O2PS2/c1-9(2)7-11(5)13-15(16,17)14-12(6)8-10(3)4/h9-12H,7-8H2,1-6H3,(H,16,17)", "smiles": "CC(C)CC(C)OP(S)(=S)OC(C)CC(C)C"}, {"compound_id": 3456540, "pref_name": "ETHYL 5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "HMGXWIVFLCTTCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N6O7S/c1-4-32-17(26)13-11-20-25(12-8-6-5-7-9-12)16(13)33(28,29)24-19(27)23-18-21-14(30-2)10-15(22-18)31-3/h5-11H,4H2,1-3H3,(H2,21,22,23,24,27)", "smiles": "CCOC(=O)c1cnn(c2ccccc2)c1S(=O)(=O)NC(=O)Nc3nc(OC)cc(OC)n3"}, {"compound_id": 3228543, "pref_name": "NORNEOSTIGMINE", "inchikey": "FWNHTEHWJKUVPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O2/c1-12(2)9-6-5-7-10(8-9)15-11(14)13(3)4/h5-8H,1-4H3", "smiles": "CN(C)C(=O)Oc1cc(ccc1)N(C)C"}, {"compound_id": 3438436, "pref_name": "(E)-1-(3,5-DIFLUOROPHENYL)-3-(2-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "XQNJTSBCKJHQJT-VOTSOKGWSA-N", "inchi": "InChI=1S/C16H12F2O2/c1-20-16-5-3-2-4-11(16)6-7-15(19)12-8-13(17)10-14(18)9-12/h2-10H,1H3/b7-6+", "smiles": "COc1ccccc1\\C=C\\C(=O)c2cc(F)cc(F)c2"}, {"compound_id": 3434196, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(ETHYLSULFINYL)-5-(2,2,2-TRICHLORO-1-(2-CHLOROETHOXY)ETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "SWIRPNBNJSQCLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl6F3N4O2S/c1-2-33(31)13-11(7-27)29-30(14(13)28-15(16(21,22)23)32-4-3-18)12-9(19)5-8(6-10(12)20)17(24,25)26/h5-6,15,28H,2-4H2,1H3", "smiles": "CC[S+]([O-])c1c(nn(c1NC(OCCCl)C(Cl)(Cl)Cl)c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N"}, {"compound_id": 3250286, "pref_name": "3,7-OCTADIENENITRILE, 3,7-DIMETHYL-", "inchikey": "HXWCEYZTTHUVCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h6H,1,4-5,7H2,2-3H3/b10-6+", "smiles": "CC(=C)CC/C=C(C)/CC#N"}, {"compound_id": 3439165, "pref_name": "9-O-ARABINOSYL-BERBERINE", "inchikey": "TXVSGSHYYXSCHF-BJLVLJKXSA-N", "inchi": "InChI=1S/C24H24NO8/c1-29-18-3-2-12-6-16-14-8-20-19(31-11-32-20)7-13(14)4-5-25(16)9-15(12)23(18)33-24-22(28)21(27)17(26)10-30-24/h2-3,6-9,17,21-22,24,26-28H,4-5,10-11H2,1H3/q+1/t17-,21-,22+,24?/m1/s1", "smiles": "COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC6OC[C@@H](O)[C@@H](O)[C@@H]6O"}, {"compound_id": 3439816, "pref_name": "ETHYL 2-CYANO-2-(2-(5-ETHYL-1,3,4-THIADIAZOL-2-YL)HYDRAZONO)ACETATE", "inchikey": "ZGBCKISITIKESX-IZZDOVSWSA-N", "inchi": "InChI=1S/C9H11N5O2S/c1-3-7-12-14-9(17-7)13-11-6(5-10)8(15)16-4-2/h3-4H2,1-2H3,(H,13,14)/b11-6+", "smiles": "CCOC(=O)\\C(=N\\Nc1nnc(CC)s1)\\C#N"}, {"compound_id": 3428728, "pref_name": "(S)-2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-THIAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID ", "inchikey": "LGUXIPVCUYLVPH-HKBQPEDESA-N", "inchi": "InChI=1S/C34H30N2O4S/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1", "smiles": "Cc1sc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(=O)O)cc2)c5ccccc5"}, {"compound_id": 3447480, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-(2,4-DIFLUOROPHENYL)-1-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "GMEJYGXHDFOHTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16F5N3O2/c1-2-8-28-11-15(18(29)26-17-7-6-13(21)10-16(17)22)19(27-28)30-14-5-3-4-12(9-14)20(23,24)25/h3-7,9-11H,2,8H2,1H3,(H,26,29)", "smiles": "CCCn1cc(C(=O)Nc2ccc(F)cc2F)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3196461, "pref_name": "INDATRALINE", "inchikey": "SVFXPTLYMIXFRX-XJKSGUPXSA-N", "inchi": "InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m0/s1", "smiles": "CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13"}, {"compound_id": 3245404, "pref_name": "1,5-PENTANEDIAMINE, 2-METHYL-N,N-BIS(1-METHYLETHYL)-", "inchikey": "JPJUNWVJXUAVAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28N2/c1-10(2)13-8-6-7-12(5)9-14-11(3)4/h10-14H,6-9H2,1-5H3", "smiles": "CC(CCCNC(C)C)CNC(C)C"}, {"compound_id": 3260384, "pref_name": "ENNIATIN A", "inchikey": "TWHBYJSVDCWICV-BHZTXFQCSA-N", "inchi": "InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+/m0/s1", "smiles": "CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C"}, {"compound_id": 2318750, "pref_name": "TEBIPENEM PIVOXIL", "inchikey": "SNUDIPVBUUXCDG-QHSBEEBCSA-N", "inchi": "InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12"}, {"compound_id": 3224916, "pref_name": "1,3,5-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE, 1,3-DICHLORO-, SODIUM SALT, DIHYDRATE", "inchikey": "MSFGZHUJTJBYFA-UHFFFAOYSA-M", "inchi": "InChI=1S/C3HCl2N3O3.Na/c4-7-1(9)6-2(10)8(5)3(7)11;/h(H,6,9,10);/q;+1/p-1", "smiles": "[Na+].ClN1C(=O)[N-]C(=O)N(Cl)C1=O"}, {"compound_id": 3220457, "pref_name": "(1S,4S,5S,6R)-3-[5-[2-[4-[(2-BUTYL-4-OXO-1,3-DIAZASPIRO[4.4]NON-1-EN-3-YL)METHYL]PHENYL]PHENYL]-5H-TETRAZOL-2-IUM-2-YL]-2,4,5,6-TETRAHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID", "inchikey": "GQGGVFUQUGQLOH-XVALDCFZSA-O", "inchi": "InChI=1S/C32H38N6O7/c1-2-3-10-22-33-32(15-6-7-16-32)31(45)37(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)29-34-36-38(35-29)24-25(39)23(30(43)44)26(40)28(42)27(24)41/h4-5,8-9,11-14,23-29,39-42H,2-3,6-7,10,15-17H2,1H3/p+1/t23-,24?,25?,26+,27-,28-,29?/m0/s1", "smiles": "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)c1ccccc1C1N=N[N+](=N1)C1C([C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O)O"}, {"compound_id": 3217122, "pref_name": "SODIUM [4-[(4-NITROPHENYL)AZO]ANILINO]METHANESULPHONATE", "inchikey": "YYPBPJHNSVTSLD-UHFFFAOYSA-M", "inchi": "InChI=1/C13H12N4O5S.Na/c18-17(19)13-7-5-12(6-8-13)16-15-11-3-1-10(2-4-11)14-9-23(20,21)22;/h1-8,14H,9H2,(H,20,21,22);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)NCS(=O)(=O)[O-])C=C1"}, {"compound_id": 3222486, "pref_name": "7-AMINO-1,3,5-NAPHTHALENETRISULFONIC ACID", "inchikey": "HKTWHHAJDJCUPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO9S3/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)", "smiles": "Nc1cc(c2cc(cc(c2c1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3459642, "pref_name": "12-(2-(N-PIPERIDYL)ETHYL)-12(H)-PYRIDO[2,4-E]QUINO[3,4-B][1,4]THIAZINE", "inchikey": "SOEWDSODMIPXKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4S/c1-4-11-24(12-5-1)13-14-25-18-9-6-10-22-21(18)26-19-15-23-17-8-3-2-7-16(17)20(19)25/h2-3,6-10,15H,1,4-5,11-14H2", "smiles": "C(CN1c2cccnc2Sc3cnc4ccccc4c13)N5CCCCC5"}, {"compound_id": 3244178, "pref_name": "4-[3-(3-HYDROXYPHENYL)-5-METHYL-1,2-OXAZOL-4-YL]BENZENE-1-SULFONAMIDE", "inchikey": "IAVWHASLRCBDDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O4S/c1-10-15(11-5-7-14(8-6-11)23(17,20)21)16(18-22-10)12-3-2-4-13(19)9-12/h2-9,19H,1H3,(H2,17,20,21)", "smiles": "Cc1c(c2ccc(cc2)S(=O)(=O)N)c(c2cccc(c2)O)no1"}, {"compound_id": 3231490, "pref_name": "(1A,3A\u00df,4A,7A,8A\u00df)-HEXAHYDRO-1,4,10,10-TETRAMETHYL-1H,4H,3A,8A-EPOXY-4,7-METHANOAZULENE", "inchikey": "ITGOXMFOJUVODK-XSXPHNMFSA-N", "inchi": "InChI=1S/C15H24O/c1-10-5-8-15-13(4)7-6-11(12(13,2)3)9-14(10,15)16-15/h10-11H,5-9H2,1-4H3/t10-,11-,13-,14+,15+/m0/s1", "smiles": "C[C@H]1CC[C@]23O[C@]12C[C@@H]4CC[C@@]3(C)C4(C)C"}, {"compound_id": 3458121, "pref_name": "4-[3-(2,4-DINITRO-BENZOYL)-2,4-DIOXO-THIAZOLIDIN-5-YLIDENEMETHYL]-N-(4-PHENYL-THIAZOL-2-YL)-BENZENESULFONAMIDE", "inchikey": "SEGRGTWEMFZOBG-UUYOSTAYSA-N", "inchi": "InChI=1S/C26H15N5O9S3/c32-23(19-11-8-17(30(35)36)13-21(19)31(37)38)29-24(33)22(42-26(29)34)12-15-6-9-18(10-7-15)43(39,40)28-25-27-20(14-41-25)16-4-2-1-3-5-16/h1-14H,(H,27,28)/b22-12-", "smiles": "[O-][N+](=O)c1ccc(C(=O)N2C(=O)S\\C(=C/c3ccc(cc3)S(=O)(=O)Nc4nc(cs4)c5ccccc5)\\C2=O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3437816, "pref_name": "BIS(3-PHENYLPROPYL)2,6-DIMETHYL-4-(2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "OVQLLOVOUUOALY-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H40N4O4S/c1-26-32(35(42)44-23-13-19-28-15-7-4-8-16-28)34(31-25-38-37(46-3)41(31)40-30-21-11-6-12-22-30)33(27(2)39-26)36(43)45-24-14-20-29-17-9-5-10-18-29/h4-12,15-18,21-22,25,34,39-40H,13-14,19-20,23-24H2,1-3H3", "smiles": "CSc1ncc(C2C(=C(C)NC(=C2C(=O)OCCCc3ccccc3)C)C(=O)OCCCc4ccccc4)n1Nc5ccccc5"}, {"compound_id": 3220933, "pref_name": "(2S,3S,4S,5R)-6-[[5-[5-CHLORO-3-(4-METHYLSULFONYLPHENYL)PYRIDIN-2-YL]PYRIDIN-2-YL]METHOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "UJWKCNOGFMSHNK-VDPKEQMDSA-N", "inchi": "InChI=1S/C24H23ClN2O9S/c1-37(33,34)16-6-3-12(4-7-16)17-8-14(25)10-27-18(17)13-2-5-15(26-9-13)11-35-24-21(30)19(28)20(29)22(36-24)23(31)32/h2-10,19-22,24,28-30H,11H2,1H3,(H,31,32)/t19-,20-,21+,22-,24?/m0/s1", "smiles": "CS(=O)(=O)c1ccc(cc1)c1cc(cnc1c1ccc(COC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)nc1)Cl"}, {"compound_id": 3427370, "pref_name": "MYRICETIN", "inchikey": "IKMDFBPHZNJCSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H", "smiles": "OC1=C(Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3"}, {"compound_id": 3194881, "pref_name": "NORCISAPRIDE", "inchikey": "OMLDMGPCWMBPAN-YPMHNXCESA-N", "inchi": "InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)/t11-,13+/m1/s1", "smiles": "COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCNC[C@@H]1OC"}, {"compound_id": 3430635, "pref_name": "(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXAMIDE", "inchikey": "NVQBNTKUZNYNRP-GTOFXWBISA-N", "inchi": "InChI=1S/C30H49NO2/c1-25(2)14-16-30(24(31)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,32H,9-18H2,1-7H3,(H2,31,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)N"}, {"compound_id": 3222789, "pref_name": "EGMOL", "inchikey": "CREICILGVGNQBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O3/c21-13-16-3-1-2-4-19(16)20(14-5-9-17(22)10-6-14)15-7-11-18(23)12-8-15/h1-12,20-23H,13H2", "smiles": "OCc1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3434173, "pref_name": "PROPYL 8-AMINOPHENAZINE-1-CARBOXYLATE", "inchikey": "QNVBYWRGHQCOCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O2/c1-2-8-21-16(20)11-4-3-5-13-15(11)19-14-9-10(17)6-7-12(14)18-13/h3-7,9H,2,8,17H2,1H3", "smiles": "CCCOC(=O)c1cccc2nc3ccc(N)cc3nc12"}, {"compound_id": 3215014, "pref_name": "2,4-DIHYDRO-5-UNDECYL-3H-PYRAZOL-3-ONE", "inchikey": "YFBPEWHQTCFADX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26N2O/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(17)16-15-13/h2-12H2,1H3,(H,16,17)", "smiles": "CCCCCCCCCCCC1=NNC(=O)C1"}, {"compound_id": 3434371, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(FURAN-2-YL)-5-(4-METHOXYPHENYL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "GKQHSEANHDVITF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21ClN6O4/c1-36-19-7-5-18(6-8-19)24-26(15-28,16-29)22(20-3-2-12-37-20)23(33(34)35)25-31(10-11-32(24)25)14-17-4-9-21(27)30-13-17/h2-9,12-13,22,24H,10-11,14H2,1H3", "smiles": "COc1ccc(cc1)C2N3CCN(Cc4ccc(Cl)nc4)C3=C(C(c5occc5)C2(C#N)C#N)[N+](=O)[O-]"}, {"compound_id": 3452185, "pref_name": "4-{4-[3-(4-NITRO-PHENYL)-ACRYLOYL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "LDEOIQWOCVCXOW-VGOFMYFVSA-N", "inchi": "InChI=1S/C24H16N2O5/c27-22(14-7-16-5-12-19(13-6-16)26(29)30)17-8-10-18(11-9-17)25-21-15-24(28)31-23-4-2-1-3-20(21)23/h1-15,25H/b14-7+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\C(=O)c2ccc(NC3=CC(=O)Oc4ccccc34)cc2)cc1"}, {"compound_id": 3253412, "pref_name": "FUMAGILLIN", "inchikey": "NGGMYCMLYOUNGM-CSDLUJIJSA-N", "inchi": "InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1", "smiles": "CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C"}, {"compound_id": 3449273, "pref_name": "2-(2,6-DIFLUOROPHENYL)-5-PHENYLOXAZOLE", "inchikey": "UQCMMDNUUDKDOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F2NO/c16-11-7-4-8-12(17)14(11)15-18-9-13(19-15)10-5-2-1-3-6-10/h1-9H", "smiles": "Fc1cccc(F)c1c2oc(cn2)c3ccccc3"}, {"compound_id": 3446199, "pref_name": "9-SEC-BUTOXYMETHYL-7,8,10,11-TETRAHYDRO-7,11-DIAZA-9-PHOSPHA-CYCLOOCTA[DE]NAPHTHALENE 9-SULFIDE", "inchikey": "KRCLDMRWFFBRPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N2OPS/c1-3-13(2)20-12-21(22)10-18-15-8-4-6-14-7-5-9-16(17(14)15)19-11-21/h4-9,13,18-19H,3,10-12H2,1-2H3", "smiles": "CCC(C)OCP1(=S)CNc2cccc3cccc(NC1)c23"}, {"compound_id": 3433744, "pref_name": "2-NONANONE", "inchikey": "VKCYHJWLYTUGCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3", "smiles": "CCCCCCCC(=O)C"}, {"compound_id": 3437410, "pref_name": "2-(4-CHLOROPHENYLIMINO)-5-(2-CHLOROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "IMKMMPWBOGXQAH-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H10Cl2N2OS/c17-11-5-7-12(8-6-11)19-16-20-15(21)14(22-16)9-10-3-1-2-4-13(10)18/h1-9H,(H,19,20,21)/b14-9-", "smiles": "Clc1ccc(cc1)\\N=C\\2/NC(=O)\\C(=C\\c3ccccc3Cl)\\S2"}, {"compound_id": 3212455, "pref_name": "4,6-DIMETHYL-2-(1-METHYLETHYL)DIHYDRO-1,3,5-DITHIAZINE", "inchikey": "BUOSWTIWWYQWCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NS2/c1-5(2)8-10-6(3)9-7(4)11-8/h5-6,8H,1-4H3", "smiles": "CC1N=C(SC(S1)C(C)C)C"}, {"compound_id": 3229574, "pref_name": "ETHYL 4-[2-(DIETHYLAMINO)ETHOXY]-4-PHENYLPIPERIDINE-1-CARBOXYLATE", "inchikey": "LEJNAECTTDCOPF-UHFFFAOYSA-N", "inchi": "InChI=1/C20H32N2O3/c1-4-21(5-2)16-17-25-20(18-10-8-7-9-11-18)12-14-22(15-13-20)19(23)24-6-3/h7-11H,4-6,12-17H2,1-3H3", "smiles": "O=C(OCC)N1CCC(OCCN(CC)CC)(C=2C=CC=CC2)CC1"}, {"compound_id": 3233563, "pref_name": "CYCLOHEXANEHEXAONE", "inchikey": "PKRGYJHUXHCUCN-UHFFFAOYSA-N", "inchi": "InChI=1/C6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9", "smiles": "O=C1C(=O)C(=O)C(=O)C(=O)C1=O"}, {"compound_id": 3449812, "pref_name": "(+)-(R)-1-(4-FLUORO-2-METHYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "BEBCORYYWIJLTJ-GFCCVEGCSA-N", "inchi": "InChI=1S/C16H17FN2O/c1-11-10-14(17)8-9-15(11)19-16(20)18-12(2)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H2,18,19,20)/t12-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccc(F)cc1C)c2ccccc2"}, {"compound_id": 3222961, "pref_name": "2-PROPYN-1-AMINE, N,N-DIMETHYL-", "inchikey": "ILBIXZPOMJFOJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N/c1-4-5-6(2)3/h1H,5H2,2-3H3", "smiles": "CN(C)CC#C"}, {"compound_id": 3203277, "pref_name": "PROTOFAGOPYRINE", "inchikey": "GDTLSSQHXXIHJX-UHFFFAOYSA-N", "smiles": "CC1=CC(=C2C(=C1)C3=C4C5=CC(=CC(=C5C(=O)C6=C(C(=C(C(=C46)C7=C3C(=C(C(=C7O)C8CCCCN8)O)C2=O)O)C9CCCCN9)O)O)C)O"}, {"compound_id": 3200548, "pref_name": "TRIETHYL 1-PROPENE-1,2,3-TRICARBOXYLATE", "inchikey": "IDDWGDKSBYYEPL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O6/c1-4-16-10(13)7-9(12(15)18-6-3)8-11(14)17-5-2/h7H,4-6,8H2,1-3H3", "smiles": "O=C(OCC)C=C(C(=O)OCC)CC(=O)OCC"}, {"compound_id": 3216102, "pref_name": "PROPANENITRILE, 3-[[2-(ACETYLOXY)ETHYL][4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]-", "inchikey": "QLRDACXDRLGLOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N5O4/c1-15(25)28-14-13-23(12-2-11-20)18-7-3-16(4-8-18)21-22-17-5-9-19(10-6-17)24(26)27/h3-10H,2,12-14H2,1H3/b22-21+", "smiles": "CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3433760, "pref_name": "MONOSULFURON", "inchikey": "RWRAIUZGUDAXDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O5S/c1-8-6-7-14-12(15-8)16-13(20)17-23(21,22)10-5-3-2-4-9(10)11(18)19/h2-7H,1H3,(H,18,19)(H2,14,15,16,17,20)", "smiles": "Cc1ccnc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1"}, {"compound_id": 3260628, "pref_name": "A-METHYLPIPERIDINE-1-ETHYLAMINE", "inchikey": "ZFDABCDCTKLGOK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18N2/c1-8(9)7-10-5-3-2-4-6-10/h8H,2-7,9H2,1H3", "smiles": "NC(C)CN1CCCCC1"}, {"compound_id": 2131756, "pref_name": "SODIUM CITRATE", "inchikey": "HRXKRNGNAMMEHJ-UHFFFAOYSA-K", "inchi": "InChI=1S/C6H8O7.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3", "smiles": "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]"}, {"compound_id": 3222722, "pref_name": "3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPYL OCTANOATE", "inchikey": "VYZAPFCSOUVFIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O5/c1-2-3-4-5-6-7-12(17)18-11-13(8-14,9-15)10-16/h14-16H,2-11H2,1H3", "smiles": "CCCCCCCC(=O)OCC(CO)(CO)CO"}, {"compound_id": 3233154, "pref_name": "(R)-LACTIC ACID", "inchikey": "JVTAAEKCZFNVCJ-UWTATZPHSA-N", "inchi": "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)", "smiles": "C[C@@H](O)C(=O)O"}, {"compound_id": 3255145, "pref_name": "2-[2-[[5-BROMO-3-(3-SULPHONATOPROPYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-3-ETHYL-5,6-DIMETHYLBENZOTHIAZOLIUM", "inchikey": "SIWBZPYXOLAGLL-UHFFFAOYSA-N", "inchi": "InChI=1/C26H29BrN2O3S3/c1-5-19(14-25-28(6-2)21-12-17(3)18(4)13-24(21)34-25)15-26-29(10-7-11-35(30,31)32)22-16-20(27)8-9-23(22)33-26/h8-9,12-16H,5-7,10-11H2,1-4H3", "smiles": "O=S(=O)([O-])CCCN1C(SC2=CC=C(Br)C=C21)=CC(=CC=3SC=4C=C(C(=CC4[N+]3CC)C)C)CC"}, {"compound_id": 3442365, "pref_name": "SODIUM O-METHYL(2,4-DICHLOROPHENOXYACETOXY)(4-METHYLPHENYL)METHYLPHOSPHONATE", "inchikey": "FTPPIHJPXHZUTA-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H17Cl2O6P.Na/c1-11-3-5-12(6-4-11)17(26(21,22)23-2)25-16(20)10-24-15-8-7-13(18)9-14(15)19;/h3-9,17H,10H2,1-2H3,(H,21,22);/q;+1/p-1", "smiles": "[Na+].COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c2ccc(C)cc2"}, {"compound_id": 2324249, "pref_name": "TARENFLURBIL", "inchikey": "SYTBZMRGLBWNTM-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1", "smiles": "C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1"}, {"compound_id": 3226750, "pref_name": "1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID", "inchikey": "PAJPWUMXBYXFCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)", "smiles": "NC1(CC1)C(=O)O"}, {"compound_id": 3246344, "pref_name": "AZURE II", "inchikey": "JXBCJUPBVRELNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N3S/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17/h9-14H,5-8H2,1-4H3/q+1", "smiles": "CCN(CC)c1ccc2nc3ccc(cc3[s+]c2c1)N(CC)CC"}, {"compound_id": 3225786, "pref_name": "PHOSPHORIC ACID, 2-BROMO-1-(2,4-DICHLOROPHENYL)ETHENYL DIMETHYL ESTER", "inchikey": "LOOAGTDYKNUDBZ-UXBLZVDNSA-N", "inchi": "InChI=1S/C10H10BrCl2O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3/b10-6+", "smiles": "COP(=O)(OC)OC(=CBr)c1ccc(Cl)cc1Cl"}, {"compound_id": 3232737, "pref_name": "3,4,8,8A-TETRAHYDRO-8A-METHYL-(2H,7H)NAPHTHALENE-1,6-DIONE", "inchikey": "DNHDRUMZDHWHKG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7H,2-6H2,1H3", "smiles": "O=C1C=C2CCCC(=O)C2(C)CC1"}, {"compound_id": 3226829, "pref_name": "(2-CHLOROETHYL)TRIMETHOXYSILANE", "inchikey": "CASYTJWXPQRCFF-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13ClO3Si/c1-7-10(8-2,9-3)5-4-6/h4-5H2,1-3H3", "smiles": "ClCC[Si](OC)(OC)OC"}, {"compound_id": 3221822, "pref_name": "ACETAMIDE, 2,2-DICHLORO-N-(1,2,3,4-TETRAHYDRO-2,4-DIOXO-5-PYRIMIDINYL)-", "inchikey": "MQLBSYBWVCZQDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2N3O3/c7-3(8)5(13)10-2-1-9-6(14)11-4(2)12/h1,3H,(H,10,13)(H2,9,11,12,14)", "smiles": "ClC(Cl)C(=O)Nc1c[nH]c(=O)[nH]c1=O"}, {"compound_id": 3200448, "pref_name": "ARGOPHYLLIN B", "inchikey": "FWOAAAUYUVVHOD-YQRJEGHOSA-N", "smiles": "C/C=C(/C)C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H]([C@@H](C[C@@H]3[C@@H]1C(=C)C(=O)O3)CO)O)C"}, {"compound_id": 3236052, "pref_name": "1,3-DIMETHYLNAPHTHALENE", "inchikey": "QHJMFSMPSZREIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3", "smiles": "Cc1cc(C)c2ccccc2c1"}, {"compound_id": 3249966, "pref_name": "2-[[3-CHLORO-4-(DIETHYLAMINO)PHENYL]AZO]-3-OXO-N-PHENYLBUTYRAMIDE", "inchikey": "GYMUHTPDPOAHMH-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23ClN4O2/c1-4-25(5-2)18-12-11-16(13-17(18)21)23-24-19(14(3)26)20(27)22-15-9-7-6-8-10-15/h6-13,19H,4-5H2,1-3H3,(H,22,27)", "smiles": "O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(C(Cl)=C2)N(CC)CC)C(=O)C"}, {"compound_id": 3210297, "pref_name": "DINAPHTHO[2,3-I:2',3'-I']BENZO[1,2-A:4,5-A']DICARBAZOLE-5,7,12,17,19,24(6H,18H)-HEXONE", "inchikey": "CVWSULASWLZVCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H18N2O6/c45-37-21-5-1-3-7-23(21)39(47)29-25(37)13-9-17-19-11-15-27-31(35(19)43-33(17)29)41(49)28-16-12-20-18-10-14-26-30(34(18)44-36(20)32(28)42(27)50)40(48)24-8-4-2-6-22(24)38(26)46/h1-16,43-44H", "smiles": "O=c1c2ccccc2c(=O)c2c3[nH]c4c(ccc5c4c(=O)c4ccc6c7ccc8c(c7[nH]c6c4c5=O)c(=O)c4ccccc4c8=O)c3ccc12"}, {"compound_id": 3453196, "pref_name": "5-METHYL-N-PHENYL-1,3,4-THIADIAZOL-2-AMINE", "inchikey": "GMLHQAXHARHDDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3S/c1-7-11-12-9(13-7)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12)", "smiles": "Cc1nnc(Nc2ccccc2)s1"}, {"compound_id": 3430360, "pref_name": "[6-ETHANESULFONYL-2-(4-METHANESULFONYLPHENYL)-PYRIMIDIN-4-YL]THIOPHEN-2-YLMETHYLAMINE ", "inchikey": "JBKASQFEWCYWGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O4S3/c1-3-28(24,25)17-11-16(19-12-14-5-4-10-26-14)20-18(21-17)13-6-8-15(9-7-13)27(2,22)23/h4-11H,3,12H2,1-2H3,(H,19,20,21)", "smiles": "CCS(=O)(=O)c1cc(NCc2cccs2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3436266, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(O-TOLYL)UREA", "inchikey": "DDFUXCQQESNEEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3OS/c1-10-6-2-3-7-11(10)16-14(19)18-15-17-12-8-4-5-9-13(12)20-15/h2-9H,1H3,(H2,16,17,18,19)", "smiles": "Cc1ccccc1NC(=O)Nc2nc3ccccc3s2"}, {"compound_id": 3201930, "pref_name": "2-ETHYL-4-METHYL-1H-IMIDAZOLE", "inchikey": "ULKLGIFJWFIQFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3,(H,7,8)", "smiles": "CCc1ncc(C)[nH]1"}, {"compound_id": 3258353, "pref_name": "4-DECENOIC ACID", "inchikey": "XKZKQTCECFWKBN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)", "smiles": "OC(=O)CCC=CCCCCC"}, {"compound_id": 3261880, "pref_name": "TERBUFICIN", "inchikey": "YKROJXPZFTZLDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H44O4/c1-27(2,3)19-13-17(14-20(24(19)31)28(4,5)6)23(26(33)34)18-15-21(29(7,8)9)25(32)22(16-18)30(10,11)12/h13-16,23,31-32H,1-12H3,(H,33,34)", "smiles": "CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(C(O)=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3435197, "pref_name": "N-(2-(METHYLCARBAMOYL)-4-CHLORO-6-METHYLPHENYL)-3-(AMINOMETHYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "YIZMFTLMOYDHCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18Cl2N6O2/c1-10-6-11(20)7-13(18(28)23-2)16(10)25-19(29)15-8-12(9-22)26-27(15)17-14(21)4-3-5-24-17/h3-8H,9,22H2,1-2H3,(H,23,28)(H,25,29)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(CN)nn2c3ncccc3Cl"}, {"compound_id": 3441075, "pref_name": "1-(4-METHOXYBENZYL)-2-(NITROMETHYLENE)IMIDAZOLIDINE", "inchikey": "DCJYIAHZAXAFBL-FMIVXFBMSA-N", "inchi": "InChI=1S/C12H15N3O3/c1-18-11-4-2-10(3-5-11)8-14-7-6-13-12(14)9-15(16)17/h2-5,9,13H,6-8H2,1H3/b12-9+", "smiles": "COc1ccc(CN2CCN/C/2=C\\[N+](=O)[O-])cc1"}, {"compound_id": 3224637, "pref_name": "2-(2-ETHYLBUTYL)CYCLOPENTAN-1-ONE", "inchikey": "XRFSVJNHSAGDIS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-3-9(4-2)8-10-6-5-7-11(10)12/h9-10H,3-8H2,1-2H3", "smiles": "O=C1CCCC1CC(CC)CC"}, {"compound_id": 2129570, "pref_name": "CODEINE", "inchikey": "OROGSEYTTFOCAN-DNJOTXNNSA-N", "inchi": "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1", "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341"}, {"compound_id": 3258466, "pref_name": "4-AMINO-3-NITROBENZONITRILE", "inchikey": "JAHADAZIDZMHOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2", "smiles": "Nc1ccc(cc1[N+]([O-])=O)C#N"}, {"compound_id": 3242322, "pref_name": "P-(PHENYLAZO)BENZYL CHLOROFORMATE", "inchikey": "SBPAKMOTHPSGDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11ClN2O2/c15-14(18)19-10-11-6-8-13(9-7-11)17-16-12-4-2-1-3-5-12/h1-9H,10H2", "smiles": "O=C(Cl)OCC1=CC=C(N=NC=2C=CC=CC2)C=C1"}, {"compound_id": 3210568, "pref_name": "1-(2-AMINOETHYL)IMIDAZOLIDIN-2-ONE", "inchikey": "PODSUMUEKRUDEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N3O/c6-1-3-8-4-2-7-5(8)9/h1-4,6H2,(H,7,9)", "smiles": "NCCN1CCNC1=O"}, {"compound_id": 3225709, "pref_name": "2-ETHYLHEXYL 3,5-DIAMINO-4-METHYLBENZOATE", "inchikey": "IUSWWMQKWNMRSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26N2O2/c1-4-6-7-12(5-2)10-20-16(19)13-8-14(17)11(3)15(18)9-13/h8-9,12H,4-7,10,17-18H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)C1=CC(N)=C(C(N)=C1)C"}, {"compound_id": 3197763, "pref_name": "FLUMICLORAC-PENTYL", "inchikey": "IRECWLYBCAZIJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3", "smiles": "CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl"}, {"compound_id": 3227325, "pref_name": "2,3',4,5',6-PENTACHLOROBIPHENYL", "inchikey": "XBVSGJGMWSKAKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-7-1-6(2-8(14)3-7)12-10(16)4-9(15)5-11(12)17/h1-5H", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=CC(Cl)=C1"}, {"compound_id": 3257995, "pref_name": "2-BUTOXYETHYL TOSYLATE", "inchikey": "LLLXGCKPGCZALY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O4S/c1-3-4-9-16-10-11-17-18(14,15)13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3", "smiles": "O=S(=O)(OCCOCCCC)C1=CC=C(C=C1)C"}, {"compound_id": 3453314, "pref_name": "2-CYANO-5-(DIMETHYLAMINO)-N-TETRADECYL-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "IUOMJTCHBDVNST-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H41N3OS2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-21(26)22(19-23)27-17-20(18-28-22)25(2)3/h20H,4-18H2,1-3H3,(H,24,26)", "smiles": "CCCCCCCCCCCCCCNC(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3450097, "pref_name": "5-[[4-(4-METHOXYBENZOYLOXY)PHENY]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "PMFLQTDRAURJLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O4S/c1-23-13-8-4-12(5-9-13)17(22)24-14-6-2-11(3-7-14)10-15-16(21)20-18(25)19-15/h2-9,15H,10H2,1H3,(H2,19,20,21,25)", "smiles": "COc1ccc(cc1)C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3250965, "pref_name": "(CHLOROMETHYL)TRIPHENYLPHOSPHONIUM CHLORIDE", "inchikey": "SXYFAZGVNNYGJQ-UHFFFAOYSA-M", "inchi": "InChI=1/C19H17ClP.ClH/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H,16H2;1H/q+1;/p-1", "smiles": "[Cl-].ClC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3193341, "pref_name": "PENTANEDIOIC ACID, 3,3-DIMETHYL-", "inchikey": "DUHQIGLHYXLKAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)", "smiles": "CC(C)(CC(=O)O)CC(=O)O"}, {"compound_id": 3453695, "pref_name": "METHYL 2-(2-((3-(2-CHLOROPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "ULLOBXYKIBQRNU-NBVRZTHBSA-N", "inchi": "InChI=1S/C22H21ClN2O4/c1-25-21(12-20(24-25)17-10-6-7-11-19(17)23)29-13-15-8-4-5-9-16(15)18(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b18-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccccc3Cl"}, {"compound_id": 3245521, "pref_name": "AMOCARZINE", "inchikey": "UFLRJROFPAGRPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)", "smiles": "CN1CCN(CC1)C(=S)Nc2ccc(Nc3ccc(cc3)[N+]([O-])=O)cc2"}, {"compound_id": 3440516, "pref_name": "1-(3-CHLOROPHENYL)PROPAN-1-ONE", "inchikey": "PQWGFUFROKIJBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3", "smiles": "CCC(=O)c1cccc(Cl)c1"}, {"compound_id": 3457355, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-4-METHYLBENZYL SULFONAMIDE", "inchikey": "ATSIKFDLMAORSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28FN3O5S/c1-17-2-4-18(5-3-17)16-34(31,32)27-20-10-12-24(13-11-20)22(29)28(23(30)26-24)14-15-33-21-8-6-19(25)7-9-21/h2-9,20,27H,10-16H2,1H3,(H,26,30)", "smiles": "Cc1ccc(CS(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc4ccc(F)cc4)C3=O)cc1"}, {"compound_id": 3200350, "pref_name": "4-AMINO-3-[[4-[[[4-[(8-AMINO-1-HYDROXY-5-SULPHO-2-NAPHTHYL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "OFYAGCHKKIEWTB-UHFFFAOYSA-N", "inchi": "InChI=1/C39H29N9O12S3/c40-27-15-17-29(61(52,53)54)26-14-16-28(37(49)33(26)27)46-43-25-12-10-22(11-13-25)42-39(51)20-6-8-24(9-7-20)45-47-35-30(62(55,56)57)18-21-19-31(63(58,59)60)36(38(50)32(21)34(35)41)48-44-23-4-2-1-3-5-23/h1-19,49-50H,40-41H2,(H,42,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)", "smiles": "O=C(NC1=CC=C(N=NC=2C=CC3=C(C=CC(N)=C3C2O)S(=O)(=O)O)C=C1)C4=CC=C(N=NC=5C(N)=C6C(O)=C(N=NC=7C=CC=CC7)C(=CC6=CC5S(=O)(=O)O)S(=O)(=O)O)C=C4"}, {"compound_id": 3233792, "pref_name": "RISPENZEPINE", "inchikey": "LPLNSPKKMWHFAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4O2/c1-22-11-5-6-13(12-22)19(25)23-16-9-3-2-8-15(16)21-18(24)14-7-4-10-20-17(14)23/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,21,24)", "smiles": "CN1CCCC(C1)C(=O)N2c3ccccc3NC(=O)c4cccnc24"}, {"compound_id": 3193598, "pref_name": "(2S,3S,4S,5R)-6-[[(1R,3R,6S,7S,8S)-6-CARBOXY-2,2,8-TRIMETHYL-3-TRICYCLO[5.3.1.03,8]UNDECANYL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "LYYZJNLOBSHXDV-BNMQTBAUSA-N", "inchi": "InChI=1S/C21H32O9/c1-19(2)9-4-6-20(3)11(8-9)10(16(25)26)5-7-21(19,20)30-18-14(24)12(22)13(23)15(29-18)17(27)28/h9-15,18,22-24H,4-8H2,1-3H3,(H,25,26)(H,27,28)/t9-,10+,11+,12+,13+,14-,15+,18?,20+,21-/m1/s1", "smiles": "CC1(C)[C@@H]2CC[C@@]3(C)[C@@H](C2)[C@H](CC[C@@]13OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C(=O)O"}, {"compound_id": 3251930, "pref_name": "2',5'-DIMETHOXY-4'-NITROBENZANILIDE", "inchikey": "JCKZOGUHQXHGTO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N2O5/c1-21-13-9-12(17(19)20)14(22-2)8-11(13)16-15(18)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,18)", "smiles": "O=C(NC1=CC(OC)=C(C=C1OC)[N+](=O)[O-])C=2C=CC=CC2"}, {"compound_id": 3242243, "pref_name": "1-ETHYL-1-METHYLPIPERIDIN-1-IUM IODIDE", "inchikey": "RWPRNPXSHGRVPR-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H18N.HI/c1-3-9(2)7-5-4-6-8-9;/h3-8H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].C(C)[N+]1(CCCCC1)C"}, {"compound_id": 3455965, "pref_name": "2-(3,5-DIMETHYL-4-PROPYL-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "VGWIHERGCVXTBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4/c1-6-7-13-11(4)17-18(12(13)5)14-15-9(2)8-10(3)16-14/h8H,6-7H2,1-5H3", "smiles": "CCCc1c(C)nn(c1C)c2nc(C)cc(C)n2"}, {"compound_id": 3224657, "pref_name": "CARFENTRAZONE-ETHYL", "inchikey": "MLKCGVHIFJBRCD-UHFFFAOYNA-N", "inchi": "InChI=1S/C15H14Cl2F3N3O3/c1-3-26-12(24)15(16,17)7-9-4-5-10(18)11(6-9)23-14(25)22(13(19)20)8(2)21-23/h4-6,13H,3,7H2,1-2H3", "smiles": "CCOC(=O)C(Cl)(Cl)Cc1ccc(F)c(c1)n1nc(C)n(C(F)F)c1=O"}, {"compound_id": 3226072, "pref_name": "2,3,5,6-TETRACHLOROPYRIDINE-4-THIOL", "inchikey": "LVUQDNJRAHUUSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5HCl4NS/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)", "smiles": "Clc1c(Cl)c(=S)c(Cl)c(Cl)[nH]1"}, {"compound_id": 3260650, "pref_name": "AMOLANONE", "inchikey": "HPITVGRITATAFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO2/c1-3-21(4-2)15-14-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23-19(20)22/h5-13H,3-4,14-15H2,1-2H3", "smiles": "CCN(CC)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3"}, {"compound_id": 3255505, "pref_name": "DIETHYL 4-HYDROXYPHTHALATE", "inchikey": "XESMXDXQZBMELS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O5/c1-3-16-11(14)9-6-5-8(13)7-10(9)12(15)17-4-2/h5-7,13H,3-4H2,1-2H3", "smiles": "O=C(OCC)C1=CC=C(O)C=C1C(=O)OCC"}, {"compound_id": 3197466, "pref_name": "HEPTAETHYLENE GLYCOL MONODODECYL ETHER", "inchikey": "DWHIUNMOTRUVPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O8/c1-2-3-4-5-6-7-8-9-10-11-13-28-15-17-30-19-21-32-23-25-34-26-24-33-22-20-31-18-16-29-14-12-27/h27H,2-26H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2322172, "pref_name": "THENALIDINE", "inchikey": "KLOHYVOVXOUKQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3", "smiles": "CN1CCC(N(Cc2cccs2)c2ccccc2)CC1"}, {"compound_id": 3243764, "pref_name": "C18, 4 EO CARBOXYMETHYLATED ACID", "inchikey": "WPTNBAKAGNTYOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-19-20-30-21-22-31-23-24-32-25-26(27)28/h2-25H2,1H3,(H,27,28)", "smiles": "O=C(O)COCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3202081, "pref_name": "HEPARIN", "inchikey": "HTTJABKRGRZYRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42N2O37S5/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-55-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66(40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,50)51)11(33)10(32)17(61-25)21(35)36/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)", "smiles": "CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O)C4OS(O)(=O)=O)C(O)=O)C(OS(O)(=O)=O)C3NS(O)(=O)=O)C(O)C2OS(O)(=O)=O)C(O)=O)C1O"}, {"compound_id": 3208808, "pref_name": "KALMITOXIN V", "inchikey": "UNNXYQQFBSBBGT-DVYZUMFWSA-N", "inchi": "InChI=1S/C24H36O9/c1-10(25)31-18-19(32-11(2)26)24(30)15(14-17(33-14)20(24,3)4)22(6,29)13-8-7-12-16(27)23(13,18)9-21(12,5)28/h12-19,27-30H,7-9H2,1-6H3/t12-,13+,14+,15+,16-,17+,18-,19-,21-,22-,23-,24+/m1/s1", "smiles": "CC(=O)O[C@@H]1[C@H]([C@]2([C@@H]([C@H]3[C@@H](C2(C)C)O3)[C@]([C@H]4[C@@]15C[C@@]([C@@H]([C@H]5O)CC4)(C)O)(C)O)O)OC(=O)C"}, {"compound_id": 3428494, "pref_name": "JNJ-7777120", "inchikey": "HUQJRYMLJBBEDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3", "smiles": "CN1CCN(CC1)C(=O)c2cc3cc(Cl)ccc3[nH]2"}, {"compound_id": 3211322, "pref_name": "2,2-BIS(ETHOXYMETHYL)BUTAN-1-OL", "inchikey": "OJJGNIICITWWPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O3/c1-4-10(7-11,8-12-5-2)9-13-6-3/h11H,4-9H2,1-3H3", "smiles": "CCOCC(CC)(CO)COCC"}, {"compound_id": 3200217, "pref_name": "ALPHA-CYHALOTHRIN", "inchikey": "ZXQYGBMAQZUVMI-UNOMPAQXSA-N", "inchi": "InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-", "smiles": "CC1(C)C(C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1"}, {"compound_id": 3192976, "pref_name": "EGLU", "inchikey": "QFYBYZLHPIALCZ-ZETCQYMHSA-N", "inchi": "InChI=1S/C7H13NO4/c1-2-7(8,6(11)12)4-3-5(9)10/h2-4,8H2,1H3,(H,9,10)(H,11,12)/t7-/m0/s1", "smiles": "CC[C@](N)(CCC(O)=O)C(O)=O"}, {"compound_id": 3431163, "pref_name": "TELOMESTATIN", "inchikey": "YVSQVYZBDXIXCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3", "smiles": "Cc1oc2nc1c3oc(C)c(n3)c4occ(n4)c5occ(n5)c6occ(n6)c7occ(n7)c8occ(n8)C9=NC2CS9"}, {"compound_id": 3249252, "pref_name": "ISODODECYL ACRYLATE", "inchikey": "BVQFZORZFCJQGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O2/c1-4-15(16)17-13-11-9-7-5-6-8-10-12-14(2)3/h4,14H,1,5-13H2,2-3H3", "smiles": "CC(C)CCCCCCCCCOC(=O)C=C"}, {"compound_id": 3453927, "pref_name": "N-(3-(3,5-DIMETHYLBENZOYL)PENTAN-3-YL)-5-METHYLCHROMAN-6-CARBOXAMIDE", "inchikey": "UPOFHUGBBSWKSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31NO3/c1-6-25(7-2,23(27)19-14-16(3)13-17(4)15-19)26-24(28)21-10-11-22-20(18(21)5)9-8-12-29-22/h10-11,13-15H,6-9,12H2,1-5H3,(H,26,28)", "smiles": "CCC(CC)(NC(=O)c1ccc2OCCCc2c1C)C(=O)c3cc(C)cc(C)c3"}, {"compound_id": 3253920, "pref_name": "(1AALPHA,4AALPHA,7ALPHA,7ABETA,7BALPHA)-(-)-1A,2,4A,5,6,7,7A,7B-OCTAHYDRO-1,1,4,7-TETRAMETHYL-1H-CYCLOPROP(E)AZULENE", "inchikey": "DJAYTQZJAJXFDU-XVIXHAIJSA-N", "inchi": "InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,10-14H,5,7-8H2,1-4H3/t10-,11+,12-,13+,14+/m0/s1", "smiles": "CC1CCC2C1C1C(CC=C2C)C1(C)C"}, {"compound_id": 3258698, "pref_name": "2-PROPENAMIDE, N,N'-METHYLENEBIS[2-METHYL-", "inchikey": "TURITJIWSQEMDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O2/c1-6(2)8(12)10-5-11-9(13)7(3)4/h1,3,5H2,2,4H3,(H,10,12)(H,11,13)", "smiles": "CC(=C)C(=O)NCNC(=O)C(=C)C"}, {"compound_id": 3439729, "pref_name": "3-(2-((PIPERIDIN-1-YL)METHYLAMINO)-6-(2,6-DICHLOROPHENYL)PYRIMIDIN-4-YL)-6-BROMO-2H-CHROMEN-2-ONE", "inchikey": "ZOUVPEFNEGUDNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21BrCl2N4O2/c26-16-7-8-22-15(11-16)12-17(24(33)34-22)20-13-21(23-18(27)5-4-6-19(23)28)31-25(30-20)29-14-32-9-2-1-3-10-32/h4-8,11-13H,1-3,9-10,14H2,(H,29,30,31)", "smiles": "Clc1cccc(Cl)c1c2cc(nc(NCN3CCCCC3)n2)C4=Cc5cc(Br)ccc5OC4=O"}, {"compound_id": 3254428, "pref_name": "4-AMINOTHIOPHENOL", "inchikey": "WCDSVWRUXWCYFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NS/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2", "smiles": "Nc1ccc([S-])cc1"}, {"compound_id": 3246055, "pref_name": "DIDECYL MALEATE", "inchikey": "BVVRPLNLVUMGSL-VXPUYCOJSA-N", "inchi": "InChI=1/C24H44O4/c1-3-5-7-9-11-13-15-17-21-27-23(25)19-20-24(26)28-22-18-16-14-12-10-8-6-4-2/h19-20H,3-18,21-22H2,1-2H3", "smiles": "O=C(OCCCCCCCCCC)C=CC(=O)OCCCCCCCCCC"}, {"compound_id": 3442363, "pref_name": "SODIUM METHYL(2-(2,4-DICHLOROPHENOXY)ACETOXY)(4-FLUOROPHENYL)METHYLPHOSPHONATE", "inchikey": "PJBFLIPIDFAEDR-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H14Cl2FO6P.Na/c1-23-26(21,22)16(10-2-5-12(19)6-3-10)25-15(20)9-24-14-7-4-11(17)8-13(14)18;/h2-8,16H,9H2,1H3,(H,21,22);/q;+1/p-1", "smiles": "[Na+].COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c2ccc(F)cc2"}, {"compound_id": 3233514, "pref_name": "(2H2)MALONIC (2H2)ACID", "inchikey": "OFOBLEOULBTSOW-BGOGGDMHSA-N", "inchi": "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/i1D2/hD2", "smiles": "O([2H])C(=O)C([2H])([2H])C(=O)O[2H]"}, {"compound_id": 3259778, "pref_name": "POTASSIUM  CYANATE", "inchikey": "XLJMAIOERFSOGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/CHNO.K/c2-1-3;/h3H;/q;+1/p-1", "smiles": "[K+].[O-]C#N"}, {"compound_id": 3212292, "pref_name": "2,6-DIMETHYLHEPTANE-3,5-DIONE", "inchikey": "CEGGECULKVTYMM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h6-7H,5H2,1-4H3", "smiles": "O=C(CC(=O)C(C)C)C(C)C"}, {"compound_id": 3452449, "pref_name": "1-(6-METHOXY-1-METHYL-1HBENZO[D]IMIDAZOL-2-YL)-NAPHTHALEN-2-OL", "inchikey": "DGSFJEFTXHUYGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O2/c1-21-16-11-13(23-2)8-9-15(16)20-19(21)18-14-6-4-3-5-12(14)7-10-17(18)22/h3-11,22H,1-2H3", "smiles": "COc1ccc2nc(c3c(O)ccc4ccccc34)n(C)c2c1"}, {"compound_id": 2321803, "pref_name": "MK-8353", "inchikey": "KPQQGHGDBBJGFA-QNGWXLTQSA-N", "inchi": "InChI=1S/C37H41N9O3S/c1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42)/t37-/m0/s1", "smiles": "CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1"}, {"compound_id": 3256945, "pref_name": "GLYCOLURIL", "inchikey": "VPVSTMAPERLKKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2-", "smiles": "O=C1NC2NC(=O)NC2N1"}, {"compound_id": 3436846, "pref_name": "N-HYDROXY-9-OXO-9-(4-(4-PHENYLPIPERAZIN-1-YL)PHENYL)NONANAMIDE", "inchikey": "ASBKFWFYFSTTDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33N3O3/c29-24(11-7-2-1-3-8-12-25(30)26-31)21-13-15-23(16-14-21)28-19-17-27(18-20-28)22-9-5-4-6-10-22/h4-6,9-10,13-16,31H,1-3,7-8,11-12,17-20H2,(H,26,30)", "smiles": "ONC(=O)CCCCCCCC(=O)c1ccc(cc1)N2CCN(CC2)c3ccccc3"}, {"compound_id": 3222603, "pref_name": "BENZOIC ACID, 4-(ACETYLAMINO)-3-NITRO-", "inchikey": "BRQIMWBIZLRLSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)", "smiles": "CC(=O)Nc1ccc(cc1[N+](=O)[O-])C(=O)O"}, {"compound_id": 3432987, "pref_name": "3-({[BIS-(2-ETHOXY-ETHOXY)-PHOSPHORYL]-PHENYL-METHYL}-AMINO)-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID ETHYL ESTER", "inchikey": "FIRNLBYITWKGBX-XUTLUUPISA-N", "inchi": "InChI=1S/C22H33N2O7PS/c1-5-27-13-15-30-32(26,31-16-14-28-6-2)20(18-11-9-8-10-12-18)24-21(33-4)19(17-23)22(25)29-7-3/h8-12,20,24H,5-7,13-16H2,1-4H3/b21-19+", "smiles": "CCOCCOP(=O)(OCCOCC)C(N\\C(=C(\\C#N)/C(=O)OCC)\\SC)c1ccccc1"}, {"compound_id": 3245848, "pref_name": "PERLAPINE", "inchikey": "PWRPUAKXMQAFCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3", "smiles": "CN1CCN(CC1)C1=NC2=C(CC3=C1C=CC=C3)C=CC=C2"}, {"compound_id": 3459096, "pref_name": "5-(5'-FLUORO-2'-METHOXYBIPHENYL-3-YL)-3-(2-HYDROXYETHYL)-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "JFWKLCHWMJIUDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15FN2O4/c1-23-15-6-5-13(18)10-14(15)11-3-2-4-12(9-11)16-19-20(7-8-21)17(22)24-16/h2-6,9-10,21H,7-8H2,1H3", "smiles": "COc1ccc(F)cc1c2cccc(c2)C3=NN(CCO)C(=O)O3"}, {"compound_id": 3222857, "pref_name": "2,4-DIMETHYL-2-[2-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)ETHYL]-1,3-DIOXOLANE", "inchikey": "OJMGTOSDJXUMLL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O2/c1-12-7-6-9-15(3,4)14(12)8-10-16(5)17-11-13(2)18-16/h7,13-14H,6,8-11H2,1-5H3", "smiles": "O1CC(OC1(C)CCC2C(=CCCC2(C)C)C)C"}, {"compound_id": 3209024, "pref_name": "RANITIDINE TP 39", "inchikey": "CROZBSWNJFVCIX-SNAWJCMRSA-N", "inchi": "InChI=1S/C5H9N3O3/c1-6-5(4-8(10)11)7-2-3-9/h3-4,6-7H,2H2,1H3/b5-4+", "smiles": "CNC(NCC=O)=C/[N+]([O-])=O"}, {"compound_id": 3216445, "pref_name": "2-BROMO-6\u00df,9-DIFLUORO-11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "YCISZOVUHXIOFY-HKXOFBAYSA-N", "inchi": "InChI=1/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3", "smiles": "O=C1C=C2C(F)CC3C4CCC(OC(=O)C)(C(=O)COC(=O)C)C4(C)CC(O)C3(F)C2(C=C1Br)C"}, {"compound_id": 3448963, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-(PROP-2-YNYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "DPJCZSDPRWNTCV-NTCAYCPXSA-N", "inchi": "InChI=1S/C12H12ClN5O2/c1-2-5-16-6-7-17(12(16)15-18(19)20)9-10-3-4-11(13)14-8-10/h1,3-4,8H,5-7,9H2/b15-12+", "smiles": "[O-][N+](=O)\\N=C\\1/N(CC#C)CCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3243454, "pref_name": "13,14-DIHYDROPROSTAGLANDIN E1", "inchikey": "DPOINJQWXDTOSF-DODZYUBVSA-N", "inchi": "InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1", "smiles": "CCCCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O"}, {"compound_id": 3226862, "pref_name": "7-METHOXY-1H-INDOLE", "inchikey": "FSOPPXYMWZOKRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10H,1H3", "smiles": "COc1cccc2c1[nH]cc2"}, {"compound_id": 3234225, "pref_name": "(HYDROXYMETHYL)THIOUREA", "inchikey": "CALBDOUFMLLGQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2OS/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)", "smiles": "NC(=S)NCO"}, {"compound_id": 3434464, "pref_name": "(Z)-2-CHLORO-5-((2-(2-(5-METHYLTHIOPHEN-2-YL)-1-NITROVINYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)PYRIDINE HYDROCHLORIC ACID SALT", "inchikey": "FLROHZVZQGBNKI-ZXDBEMHSSA-N", "inchi": "InChI=1S/C16H15ClN4O2S.ClH/c1-11-2-4-13(24-11)8-14(21(22)23)16-18-6-7-20(16)10-12-3-5-15(17)19-9-12;/h2-5,8-9H,6-7,10H2,1H3;1H/b14-8-;", "smiles": "Cl.Cc1ccc(\\C=C(\\C2=NCCN2Cc3ccc(Cl)nc3)/[N+](=O)[O-])s1"}, {"compound_id": 3458048, "pref_name": "(6S,9S,12S,15S,18S)-1,23-DIAMINO-18-(2-AMINOACETAMIDO)-12,15-BIS(4-AMINOBUTYL)-9-(3-GUANIDINOPROPYL)-1,23-DIIMINO-8,11,14,17-TETRAOXO-2,7,10,13,16,22-HEXAAZATRICOSANE-6-CARBOXYLIC ACID", "inchikey": "YMHSXMDKSRYJJD-VUBDRERZSA-N", "inchi": "InChI=1S/C32H65N17O7/c33-13-3-1-8-20(46-25(51)19(45-24(50)18-35)10-5-15-42-30(36)37)26(52)47-21(9-2-4-14-34)27(53)48-22(11-6-16-43-31(38)39)28(54)49-23(29(55)56)12-7-17-44-32(40)41/h19-23H,1-18,33-35H2,(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,55,56)(H4,36,37,42)(H4,38,39,43)(H4,40,41,44)/t19-,20-,21-,22-,23-/m0/s1", "smiles": "NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O"}, {"compound_id": 3207813, "pref_name": "MALONONITRILE, ((DIMETHYLAMINO)METHYLENE)-", "inchikey": "LBUDLOYYNHQKQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3/c1-9(2)5-6(3-7)4-8/h5H,1-2H3", "smiles": "CN(C)C=C(C#N)C#N"}, {"compound_id": 3202749, "pref_name": "ETHANEDIONE, DIPHENYL-, DIOXIME", "inchikey": "JJZONEUCDUQVGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O2/c17-15-13(11-7-3-1-4-8-11)14(16-18)12-9-5-2-6-10-12/h1-10,15,17H/b14-13+", "smiles": "ON/C(=C(/N=O)c1ccccc1)/c1ccccc1"}, {"compound_id": 3237575, "pref_name": "SODIUM 3-{[3-(DIMETHYLAMINO)PROPYL][(TRIDECAFLUOROHEXYL)SULFONYL]AMINO}-2-HYDROXY-1-PROPANESULFONATE", "inchikey": "NPPLFZIZNHHMEY-UHFFFAOYSA-M", "inchi": "InChI=1/C14H19F13N2O6S2.Na/c1-28(2)4-3-5-29(6-8(30)7-36(31,32)33)37(34,35)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25;/h8,30H,3-7H2,1-2H3,(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].CN(C)CCCN(CC(O)CS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3223712, "pref_name": "2-METHOXYETHYL CARBAMATE", "inchikey": "QAQJKDRAJZWQCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO3/c1-7-2-3-8-4(5)6/h2-3H2,1H3,(H2,5,6)", "smiles": "COCCOC(=O)N"}, {"compound_id": 3241804, "pref_name": "CHOLEST-5-EN-3-\u00df-YL CINNAMATE", "inchikey": "FESYLMLHRKCTFF-MFLJIVHPSA-N", "inchi": "InChI=1/C36H52O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-15,19,25-26,29-33H,9-11,16-18,20-24H2,1-5H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C=CC=5C=CC=CC5"}, {"compound_id": 3244854, "pref_name": "A-4-DIMETHYL-A-(1-METHYLCYCLOPROPYL)BENZYL ALCOHOL", "inchikey": "LSFLKQLAYCHFNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-10-4-6-11(7-5-10)13(3,14)12(2)8-9-12/h4-7,14H,8-9H2,1-3H3", "smiles": "Cc1ccc(cc1)C(C)(O)C2(C)CC2"}, {"compound_id": 3195803, "pref_name": "1-ETHYLHEXADECYL 5-OXO-L-PROLINATE", "inchikey": "NWUNYLUHOJITCS-LBAQZLPGSA-N", "inchi": "InChI=1S/C23H43NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(4-2)27-23(26)21-18-19-22(25)24-21/h20-21H,3-19H2,1-2H3,(H,24,25)/t20-,21-/m1/s1", "smiles": "CCCCCCCCCCCCCCCC(CC)OC(=O)C1CCC(=O)N1"}, {"compound_id": 3237823, "pref_name": "TRANS-2,3,4,4A,9,13B-HEXAHYDRO-2-METHYL-1H-DIBENZO(3,4:6,7)CYCLOHEPTA(1,2C)PYRIDINE", "inchikey": "PCKRALVYSUGNGV-RTBURBONSA-N", "inchi": "InChI=1S/C19H21N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9,18-19H,10-13H2,1H3/t18-,19-/m1/s1", "smiles": "CN1CC[C@H]2[C@H](C1)c1ccccc1Cc1ccccc21"}, {"compound_id": 3443632, "pref_name": "4-(6-CHLORO-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "ZJXBWVHNRTUTII-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O2S/c18-9-4-5-11-8(6-9)7-10(16(23)19-11)15-14-12(20-17(24)21-15)2-1-3-13(14)22/h4-7,15H,1-3H2,(H,19,23)(H2,20,21,24)", "smiles": "Clc1ccc2NC(=O)C(=Cc2c1)C3NC(=S)NC4=C3C(=O)CCC4"}, {"compound_id": 3242636, "pref_name": "2-PHENYLETHYL ACETATE", "inchikey": "MDHYEMXUFSJLGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3", "smiles": "CC(=O)OCCc1ccccc1"}, {"compound_id": 3223616, "pref_name": "METHYL (2-(((2-HYDROXYETHYL)AMINO)CARBONYL)PHENYL)-CARBAMATE", "inchikey": "PEJQHMBMVSONRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O4/c1-17-11(16)13-9-5-3-2-4-8(9)10(15)12-6-7-14/h2-5,14H,6-7H2,1H3,(H,12,15)(H,13,16)", "smiles": "COC(=O)Nc1ccccc1C(=O)NCCO"}, {"compound_id": 3218853, "pref_name": "2-BROMO-4-PHENYLBUTYRIC ACID", "inchikey": "DJQJKQPODCNTSE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11BrO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)", "smiles": "O=C(O)C(Br)CCC=1C=CC=CC1"}, {"compound_id": 3197186, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(2S)-2-(6-HYDROXYNAPHTHALEN-2-YL)PROPANOYL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "WKYUVCYFVJKWHF-JSKICXPDSA-N", "inchi": "InChI=1S/C19H20O9/c1-8(9-2-3-11-7-12(20)5-4-10(11)6-9)18(26)28-19-15(23)13(21)14(22)16(27-19)17(24)25/h2-8,13-16,19-23H,1H3,(H,24,25)/t8-,13-,14-,15+,16-,19?/m0/s1", "smiles": "C[C@@H](c1ccc2cc(ccc2c1)O)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3437322, "pref_name": "2-METHOXY-4-((4-METHOXYPHENYL)DIAZENYL)-6-((O-TOLYLIMINO)METHYL)PHENOL", "inchikey": "CWVGOMLEMPYBKD-NSXTUZQOSA-N", "inchi": "InChI=1S/C22H21N3O3/c1-15-6-4-5-7-20(15)23-14-16-12-18(13-21(28-3)22(16)26)25-24-17-8-10-19(27-2)11-9-17/h4-14,26H,1-3H3/b23-14+,25-24+", "smiles": "COc1ccc(cc1)N=Nc2cc(OC)c(O)c(\\C=N\\c3ccccc3C)c2"}, {"compound_id": 3217569, "pref_name": "3,4,4A,5,6,7,8,8A-OCTAHYDRO-2,5,5,8A-TETRAMETHYLNAPHTHALENE-1-ACETALDEHYDE", "inchikey": "PXUZFGJDDMUKKY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O/c1-12-6-7-14-15(2,3)9-5-10-16(14,4)13(12)8-11-17/h11,14H,5-10H2,1-4H3", "smiles": "O=CCC1=C(C)CCC2C1(C)CCCC2(C)C"}, {"compound_id": 3432944, "pref_name": "(-)-JASMONIC ACID", "inchikey": "GEWDNTWNSAZUDX-WQMVXFAESA-N", "inchi": "InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1", "smiles": "CC\\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O"}, {"compound_id": 3433823, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL PROPIONATE", "inchikey": "ASYRZSGHKLYYDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrClF3N2O2/c1-2-12(24)25-8-23-14(9-3-5-10(18)6-4-9)11(7-22)13(17)15(23)16(19,20)21/h3-6H,2,8H2,1H3", "smiles": "CCC(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3249794, "pref_name": "UNGEREMINE", "inchikey": "DFQOXFIPAAMFAU-UHFFFAOYSA-O", "inchi": "InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1", "smiles": "OC1=CC2=C3C(=C1)C1=CC4=C(OCO4)C=C1C=[N+]3CC2"}, {"compound_id": 3207888, "pref_name": "ALLO-DL-THREONINE", "inchikey": "AYFVYJQAPQTCCC-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)", "smiles": "CC(O)C(N)C(=O)O"}, {"compound_id": 3448794, "pref_name": "1-BENZYL-3-(HYDROXY(2-(METHOXYMETHYL)-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)METHYL)PIPERIDIN-2-ONE", "inchikey": "DSQCPOXDBGGZLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO5/c1-27-14-18-15-28-21-12-17(9-10-20(21)29-18)22(25)19-8-5-11-24(23(19)26)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18-19,22,25H,5,8,11,13-15H2,1H3", "smiles": "COCC1COc2cc(ccc2O1)C(O)C3CCCN(Cc4ccccc4)C3=O"}, {"compound_id": 3253992, "pref_name": "MLS002695339", "inchikey": "VNCNRGORRVUAOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O3S/c12-7-6(4-5-2-1-3-15-5)8(13)11-9(14)10-7/h1-4H,(H2,10,11,12,13,14)", "smiles": "C1=CSC(=C1)C=C2C(=O)NC(=O)NC2=O"}, {"compound_id": 3206211, "pref_name": "ETHYL 1-PIPERIDINEOXOACETATE", "inchikey": "ASBDXHCMVYVJQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3", "smiles": "CCOC(=O)C(=O)N1CCCCC1"}, {"compound_id": 3428052, "pref_name": "PYRIDIN-3-YLMETHYL 4-(3-AMINOPHENYLCARBAMOYL)BENZYLCARBAMATE ", "inchikey": "CCJQRZIECSQVPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4O3/c22-18-4-1-5-19(11-18)25-20(26)17-8-6-15(7-9-17)13-24-21(27)28-14-16-3-2-10-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)", "smiles": "Nc1cccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1"}, {"compound_id": 3449405, "pref_name": "7BETA-ISOPROPENYL-3BETA,10BETA-DIMETHYL-3ALPHA-HYDROXY-6,8,9-TRIHYDRONAPHTHALENE", "inchikey": "DUBVYZUXIZEVGS-JEIKQXNFSA-N", "inchi": "InChI=1S/C15H22O/c1-11(2)12-5-6-14(3)7-8-15(4,16)10-13(14)9-12/h7-8,10,12,16H,1,5-6,9H2,2-4H3/t12-,14+,15?/m1/s1", "smiles": "CC(=C)[C@@H]1CC[C@@]2(C)C=CC(C)(O)C=C2C1"}, {"compound_id": 3244993, "pref_name": "CYCLOHEXEN-3-YLGLYCINE", "inchikey": "PITWGLUDZGLTDB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h2,4,7,9H,1,3,5-6H2,(H,10,11)", "smiles": "O=C(O)CNC1C=CCCC1"}, {"compound_id": 3429488, "pref_name": "{(1S)-5-[3-(4-PHENOXY-2-PROPYLPHENOXY)PROPOXY]-2,3-DIHYDRO-1H-INDEN-1-YL}ACETIC ACID ", "inchikey": "IAOGDTFZZMHYHP-QFIPXVFZSA-N", "inchi": "InChI=1S/C29H32O5/c1-2-7-23-19-26(34-24-8-4-3-5-9-24)13-15-28(23)33-17-6-16-32-25-12-14-27-21(18-25)10-11-22(27)20-29(30)31/h3-5,8-9,12-15,18-19,22H,2,6-7,10-11,16-17,20H2,1H3,(H,30,31)/t22-/m0/s1", "smiles": "CCCc1cc(Oc2ccccc2)ccc1OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3"}, {"compound_id": 3250790, "pref_name": "1H-BENZIMIDAZOLIUM, 5-CHLORO-2-[3-[5-CHLORO-3-ETHYL-1,3-DIHYDRO-1-(4-SULFOBUTYL)-6-(TRIFLUOROMETHYL)-2H-BENZIMIDAZOL-2-YLIDENE]-1-PROPENYL]-3-ETHYL-1-(4-SULFOBUTYL)-6-(TRIFLUOROMETHYL)-, INNER SALT, SODIUM SALT", "inchikey": "RYNJTCIHLVYZOG-UHFFFAOYSA-M", "inchi": "InChI=1S/C31H34Cl2F6N4O6S2/c1-3-40-26-18-22(32)20(30(34,35)36)16-24(26)42(12-5-7-14-50(44,45)46)28(40)10-9-11-29-41(4-2)27-19-23(33)21(31(37,38)39)17-25(27)43(29)13-6-8-15-51(47,48)49/h9-11,16-19H,3-8,12-15H2,1-2H3,(H-,44,45,46,47,48,49)/p+1", "smiles": "[Na+].CCn1/c(=CC=Cc2[n+](CCCCS(=O)(=O)[O-])c3c(cc(Cl)c(c3)C(F)(F)F)n2CC)/n(CCCCS(=O)(=O)[O-])c2c1cc(Cl)c(c2)C(F)(F)F"}, {"compound_id": 3435285, "pref_name": "4-(3-(PHENYLDISULFANYL)-1H-1,2,4-TRIAZOL-5-YL)PYRIDINE", "inchikey": "XDVFLNLYKRFBJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4S2/c1-2-4-11(5-3-1)18-19-13-15-12(16-17-13)10-6-8-14-9-7-10/h1-9H,(H,15,16,17)", "smiles": "S(Sc1n[nH]c(n1)c2ccncc2)c3ccccc3"}, {"compound_id": 3199609, "pref_name": "1H-INDOLE-2,3-DIONE 3-((4-NITROPHENYL)HYDRAZONE)", "inchikey": "NUCUIOZKXRGHSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N4O3/c19-14-13(11-3-1-2-4-12(11)15-14)17-16-9-5-7-10(8-6-9)18(20)21/h1-8,16H,(H,15,17,19)", "smiles": "[O-][N+](=O)c1ccc(NNC2=c3ccccc3=NC2=O)cc1"}, {"compound_id": 3262055, "pref_name": "(6R-TRANS)-7-AMINO-8-OXO-3-[[[1-(SULFOMETHYL)-1H-TETRAZOL-5-YL]THIO]METHYL]-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "ATMROFNURATUIQ-XCGJVMPOSA-N", "inchi": "InChI=1S/C10H12N6O6S3/c11-5-7(17)16-6(9(18)19)4(1-23-8(5)16)2-24-10-12-13-14-15(10)3-25(20,21)22/h5,8H,1-3,11H2,(H,18,19)(H,20,21,22)/t5?,8-/m1/s1", "smiles": "NC1[C@H]2SCC(CSc3nnnn3CS(O)(=O)=O)=C(N2C1=O)C(O)=O"}, {"compound_id": 3200596, "pref_name": "6-(5-CHLORO-2-PYRIDYL)-5H-PYRROLO(3,4-B)PYRAZINE-5,7(6H)-DIONE", "inchikey": "FFXYIKCDZBXDNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H5ClN4O2/c12-6-1-2-7(15-5-6)16-10(17)8-9(11(16)18)14-4-3-13-8/h1-5H", "smiles": "Clc1cnc(cc1)N1C(=O)c2nccnc2C1=O"}, {"compound_id": 3443325, "pref_name": "N-CYCLOHEXYLIDENE(PYRIDINE-3-YL)METHANAMINE", "inchikey": "ZDOBALRUDAVRPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h4-5,8-9H,1-3,6-7,10H2", "smiles": "C(N=C1CCCCC1)c2cccnc2"}, {"compound_id": 3212869, "pref_name": "C18 ALKYLAMINO[ETHYL] SULFOSUCCINATE", "inchikey": "JBOCROSIUDJYPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H45NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(26)21(4-2)22(24(25)27)31(28,29)30/h21-22H,3-20H2,1-2H3,(H,28,29,30)", "smiles": "O=C1N(CCCCCCCCCCCCCCCCCC)C(C(C1CC)S(=O)(O)=O)=O"}, {"compound_id": 3216002, "pref_name": "ISOXEPAC", "inchikey": "QFGMXJOBTNZHEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)", "smiles": "OC(=O)Cc1cc2c(OCc3c(cccc3)C2=O)cc1"}, {"compound_id": 3443304, "pref_name": "2-[N-(5-NITROBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "NWADIGDWMPLOQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N6O4S/c26-11-10-23-6-8-24(9-7-23)18(27)14-2-1-5-20-17(14)22-19-21-15-12-13(25(28)29)3-4-16(15)30-19/h1-5,12,26H,6-11H2,(H,20,21,22)", "smiles": "OCCN1CCN(CC1)C(=O)c2cccnc2Nc3nc4cc(ccc4s3)[N+](=O)[O-]"}, {"compound_id": 3449823, "pref_name": "(-)-(S)-1-(2-ISOPROPYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "UYNBEDDPBJHVLP-AWEZNQCLSA-N", "inchi": "InChI=1S/C18H22N2O/c1-13(2)16-11-7-8-12-17(16)20-18(21)19-14(3)15-9-5-4-6-10-15/h4-14H,1-3H3,(H2,19,20,21)/t14-/m0/s1", "smiles": "CC(C)c1ccccc1NC(=O)N[C@@H](C)c2ccccc2"}, {"compound_id": 2324458, "pref_name": "BGC-20-1531 FREE BASE", "inchikey": "IXDVRRPNWPOPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N2O6S/c1-17-6-4-5-7-25(17)35(30,31)28-26(29)24-14-20(18(2)34-24)16-33-21-10-8-19(9-11-21)23-13-12-22(32-3)15-27-23/h4-15H,16H2,1-3H3,(H,28,29)", "smiles": "COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4C)oc3C)cc2)nc1"}, {"compound_id": 2124704, "pref_name": "MORPHINE SULFATE", "inchikey": "GRVOTVYEFDAHCL-RTSZDRIGSA-N", "inchi": "InChI=1S/2C17H19NO3.H2O4S.5H2O/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O.O.O.O.O.O=S(=O)(O)O"}, {"compound_id": 3207271, "pref_name": "DIHYDROERGOCRIPTINE", "inchikey": "PBUNVLRHZGSROC-VTIMJTGVSA-N", "inchi": "InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1", "smiles": "CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C"}, {"compound_id": 3242419, "pref_name": "2-OCTYLFURAN", "inchikey": "RADIRWIUSSENFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3", "smiles": "CCCCCCCCc1ccco1"}, {"compound_id": 3222100, "pref_name": "ACETAMIDE, N-[3-AMINO-4-(2-METHOXYETHOXY)PHENYL]-", "inchikey": "HSOJAZLHMOYNJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3/c1-8(14)13-9-3-4-11(10(12)7-9)16-6-5-15-2/h3-4,7H,5-6,12H2,1-2H3,(H,13,14)", "smiles": "COCCOc1ccc(NC(=O)C)cc1N"}, {"compound_id": 2125228, "pref_name": "SERTACONAZOLE NITRATE", "inchikey": "HAAITRDZHUANGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl3N2OS.HNO3/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22;2-1(3)4/h1-8,11-12,19H,9-10H2;(H,2,3,4)", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1.O=[N+]([O-])O"}, {"compound_id": 3230266, "pref_name": "(\u00b1)-2-ALLYL-4-HYDROXY-3-METHYLCYCLOPENT-2-EN-1-ONE", "inchikey": "KZYVOZABVXLALY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O2/c1-3-4-7-6(2)8(10)5-9(7)11/h3,8,10H,1,4-5H2,2H3", "smiles": "O=C1C(=C(C)C(O)C1)CC=C"}, {"compound_id": 3206437, "pref_name": "ETHANE, 1-CHLORO-2-ETHOXY- (9CI)", "inchikey": "GPTVQTPMFOLLOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9ClO/c1-2-6-4-3-5/h2-4H2,1H3", "smiles": "CCOCCCl"}, {"compound_id": 3249806, "pref_name": 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"GMMLNKINDDUDCF-RFOBZYEESA-N", "inchi": "InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1", "smiles": "CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O"}, {"compound_id": 3444143, "pref_name": "(4AS,5S,6AS,8AR,9R,12BR,14AS)-6A-(HYDROXYMETHYL)-2,2,4A,8A,9,12B,14A-HEPTAMETHYL-10,12-DIOXODOCOSAHYDROPICEN-5-YL ACETATE", "inchikey": "LGNUPYROIAIKBW-YATYITSHSA-N", "inchi": "InChI=1S/C32H50O5/c1-19-21(35)15-22(36)26-28(19,5)10-9-23-30(26,7)13-14-31(8)24-16-27(3,4)11-12-29(24,6)25(37-20(2)34)17-32(23,31)18-33/h19,23-26,33H,9-18H2,1-8H3/t19-,23?,24?,25-,26?,28+,29-,30+,31-,32-/m0/s1", "smiles": "C[C@H]1C(=O)CC(=O)C2[C@]1(C)CCC3[C@@]2(C)CC[C@@]4(C)C5CC(C)(C)CC[C@]5(C)[C@H](C[C@]34CO)OC(=O)C"}, {"compound_id": 3218717, "pref_name": "ETHYL 2-ETHYLACETOACETATE", "inchikey": "OKANYBNORCUPKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3", "smiles": "O=C(OCC)C(C(=O)C)CC"}, {"compound_id": 2127268, "pref_name": "LUTEOLIN", "inchikey": "IQPNAANSBPBGFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H", "smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12"}, {"compound_id": 3433623, "pref_name": "(+/-)-8-HYDROXY-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "JUWXVUUDMQADMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O3/c9-6-2-1-5-4-11-8(10)7(5)3-6/h5-7,9H,1-4H2", "smiles": "OC1CCC2COC(=O)C2C1"}, {"compound_id": 3437245, "pref_name": "N-HYDROXY-3-(4-((4-METHOXYPHENYL)METHYLSULFONAMIDO)PHENYL)ACRYLAMIDE", "inchikey": "RCJMLKKMXBTAQO-WDZFZDKYSA-N", "inchi": "InChI=1S/C17H18N2O5S/c1-24-16-9-4-14(5-10-16)12-25(22,23)19-15-7-2-13(3-8-15)6-11-17(20)18-21/h2-11,19,21H,12H2,1H3,(H,18,20)/b11-6-", "smiles": "COc1ccc(CS(=O)(=O)Nc2ccc(\\C=C/C(=O)NO)cc2)cc1"}, {"compound_id": 3438205, "pref_name": "3-(2-(2-((1-PHENYL-3-(THIOPHEN-2-YL)-1H-PYRAZOL-4-YL)METHYLENE)HYDRAZINYL)THIAZOL-4-YL)-2H-CHROMEN-2-ONE", "inchikey": "LNKMILOMFIMCQM-VYYCAZPPSA-N", "inchi": "InChI=1S/C26H17N5O2S2/c32-25-20(13-17-7-4-5-10-22(17)33-25)21-16-35-26(28-21)29-27-14-18-15-31(19-8-2-1-3-9-19)30-24(18)23-11-6-12-34-23/h1-16H,(H,28,29)/b27-14-", "smiles": "O=C1Oc2ccccc2C=C1c3csc(N\\N=C/c4cn(nc4c5cccs5)c6ccccc6)n3"}, {"compound_id": 3427352, "pref_name": "1-METHYLINDOLINE-2,3-DIONE ", "inchikey": "VCYBVWFTGAZHGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3", "smiles": "CN1C(=O)C(=O)c2ccccc12"}, {"compound_id": 3239747, "pref_name": "SULFANITRAN", "inchikey": "GWBPFRGXNGPPMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)", "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)[N+](=O)[O-]"}, {"compound_id": 3212039, "pref_name": "TRISODIUM 7-[[4-[[2-METHYL-4-[(SULPHONATOMETHYL)AMINO]PHENYL]AZO]PHENYL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "UZJORLYSHGJKKO-UHFFFAOYSA-K", "inchi": "InChI=1/C24H21N5O9S3.3Na/c1-15-10-19(25-14-39(30,31)32)8-9-23(15)29-27-18-6-4-17(5-7-18)26-28-20-3-2-16-11-21(40(33,34)35)13-24(22(16)12-20)41(36,37)38;;;/h2-13,25H,14H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(N=NC3=CC=C(N=NC4=CC=C(C=C4C)NCS(=O)(=O)[O-])C=C3)C=C2C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3239435, "pref_name": "11BETA,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17-BENZOATE", "inchikey": "SUJDKANSELPHHZ-YGZHYJPASA-N", "inchi": "InChI=1S/C28H32O6/c1-26-12-10-19(30)14-18(26)8-9-20-21-11-13-28(23(32)16-29,27(21,2)15-22(31)24(20)26)34-25(33)17-6-4-3-5-7-17/h3-7,10,12,14,20-22,24,29,31H,8-9,11,13,15-16H2,1-2H3/t20-,21+,22+,24-,26-,27-,28+/m0/s1", "smiles": "CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(OC(=O)c1ccccc1)C(=O)CO"}, {"compound_id": 3227076, "pref_name": "GLUCOSE PENTAACETATE", "inchikey": "UAOKXEHOENRFMP-ZJIFWQFVSA-N", "inchi": "InChI=1/C16H22O11/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h6,13-16H,7H2,1-5H3", "smiles": "O=CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C"}, {"compound_id": 3224807, "pref_name": "1-METHYLPYRROLIDINE-2-ETHYLAMINE", "inchikey": "PNHGJPJOMCXSKN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16N2/c1-9-6-2-3-7(9)4-5-8/h7H,2-6,8H2,1H3", "smiles": "NCCC1N(C)CCC1"}, {"compound_id": 3226901, "pref_name": "4A,7-METHANO-4AH-NAPHTH[1,8A-B]OXIRENE, OCTAHYDRO-4,4,8,8-TETRAMETHYL-", "inchikey": "VQHLGZRKOZIABH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-12(2)7-6-11-15(16-11)13(3,4)10-5-8-14(12,15)9-10/h10-11H,5-9H2,1-4H3", "smiles": "CC1(C)CCC2OC23C(C)(C)C4CCC13C4"}, {"compound_id": 3225727, "pref_name": "BEHENYL BENZOATE", "inchikey": "IACXYDVFQDGXJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-29(30)28-25-22-21-23-26-28/h21-23,25-26H,2-20,24,27H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1"}, {"compound_id": 3439896, "pref_name": "1-{4-[3-(5-CHLOROTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENYL}PIPERIDINE", "inchikey": "OTMXWEBSYOQBTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN3S/c19-18-9-8-17(23-18)16-12-15(20-21-16)13-4-6-14(7-5-13)22-10-2-1-3-11-22/h4-9,15,20H,1-3,10-12H2", "smiles": "Clc1ccc(s1)C2=NNC(C2)c3ccc(cc3)N4CCCCC4"}, {"compound_id": 3231207, "pref_name": "2,2,3,3,3-PENTAFLUOROPROPYL 4-METHYLBENZENE-1-SULFONATE", "inchikey": "JBHQQXONFHOEQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9F5O3S/c1-7-2-4-8(5-3-7)19(16,17)18-6-9(11,12)10(13,14)15/h2-5H,6H2,1H3", "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCC(F)(F)C(F)(F)F"}, {"compound_id": 3247253, "pref_name": "TREHALOSE 6-PHOSPHATE", "inchikey": "LABSPYBHMPDTEL-LIZSDCNHSA-N", "inchi": "InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1", "smiles": "O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3202310, "pref_name": "1-(4,4-BIS(4-FLUOROPHENYL)BUTYL)-4-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)PIPERIDIN-4-YL ACETATE", "inchikey": "AVCGPTONQJCRMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H29ClF5NO2/c1-20(38)39-29(23-8-13-28(31)27(19-23)30(34,35)36)14-17-37(18-15-29)16-2-3-26(21-4-9-24(32)10-5-21)22-6-11-25(33)12-7-22/h4-13,19,26H,2-3,14-18H2,1H3", "smiles": "CC(=O)OC1(CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Cl)c(c1)C(F)(F)F"}, {"compound_id": 3250160, "pref_name": "6-[4-[(1-ETHYLPYRROLIDIN-2-YL)METHYLCARBAMOYL]-2-ETHYLSULFONYL-5-METHOXYANILINO]-3,4-DIHYDROXY-5-(3,4,5,6-TETRAHYDROXYOXAN-2-YL)OXYOXANE-2-CARBOXYLIC ACID (AMISULPRIDE-MET 44 -693)", "inchikey": "JDMGYHCCEHYRNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H43N3O15S/c1-4-31-8-6-7-12(31)11-29-24(37)13-9-16(47(41,42)5-2)14(10-15(13)43-3)30-25-22(18(33)19(34)23(44-25)26(38)39)45-28-21(36)17(32)20(35)27(40)46-28/h9-10,12,17-23,25,27-28,30,32-36,40H,4-8,11H2,1-3H3,(H,29,37)(H,38,39)", "smiles": "S(=O)(c1c(NC3OC(C(O)=O)C(O)C(C3OC4OC(O)C(O)C(O)C4O)O)cc(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3241487, "pref_name": "STEARIC ACID DIAMIDE WITH 3-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]PROPANENITRILE", "inchikey": "GSDRHHBTWYHUJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-42(48)46-39-41-47(40-38-45-37-33-36-44)43(49)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-35,37-41H2,1-2H3,(H,46,48)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCC#N)C(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3445930, "pref_name": "(1-(4-BROMOBENZOYL)PIPERIDIN-3-YL)(4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)METHANONE HYDROCHLORIDE", "inchikey": "GGXLKTADNPXHRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25BrClN3O2.ClH/c24-19-9-7-17(8-10-19)22(29)28-11-3-4-18(16-28)23(30)27-14-12-26(13-15-27)21-6-2-1-5-20(21)25;/h1-2,5-10,18H,3-4,11-16H2;1H", "smiles": "Cl.Clc1ccccc1N2CCN(CC2)C(=O)C3CCCN(C3)C(=O)c4ccc(Br)cc4"}, {"compound_id": 3258345, "pref_name": "C14-LAS B M=11, N=2", "inchikey": "ACROSACMXZHQQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O3S/c1-3-4-5-6-7-8-9-10-11-12-13-18(2)19-14-16-20(17-15-19)24(21,22)23/h14-18H,3-13H2,1-2H3,(H,21,22,23)", "smiles": "CCCCCCCCCCCCC(C)c1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3213418, "pref_name": "ETHYL (3AR,4S,7R,7AR)-OCTAHYDRO-3AH-4,7-METHANOINDENE-3A-CARBOXYLATE REL", "inchikey": "MGQPKOBPXHENPO-LSCVPOLPSA-N", "inchi": "InChI=1S/C13H20O2/c1-2-15-12(14)13-7-3-4-11(13)9-5-6-10(13)8-9/h9-11H,2-8H2,1H3/t9-,10+,11-,13-/m1/s1", "smiles": "CCOC(=O)[C@@]12CCC[C@@H]1[C@@H]1CC[C@H]2C1;CCOC(=O)[C@@]12CCC[C@@H]1[C@@H]3CC[C@H]2C3"}, {"compound_id": 3203123, "pref_name": "(1,1'-BIPHENYL)-4-OL, 2,2',3,4',5,5'-HEXACHLORO-", "inchikey": "KVRQWFNZIYFJRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H", "smiles": "OC1=C(Cl)C=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3198766, "pref_name": "MILFASARTAN", "inchikey": "QVFVAKQHELFATN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30N6O3S/c1-4-5-10-26-25(29(37)36(19(2)31-26)18-27-24(15-16-40-27)30(38)39-3)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,32,33,34,35)", "smiles": "CCCCC1=C(Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(=O)N(Cc5sccc5C(=O)OC)C(=N1)C"}, {"compound_id": 3448427, "pref_name": "1-(3-CHLOROBENZYL)-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "KBWGNXZYGDRZSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3/c1-10-6-14-15(7-11(10)2)20(16(18)19-14)9-12-4-3-5-13(17)8-12/h3-8H,9H2,1-2H3,(H2,18,19)", "smiles": "Cc1cc2nc(N)n(Cc3cccc(Cl)c3)c2cc1C"}, {"compound_id": 3259403, "pref_name": "[DHA7]MC-HPHR", "inchikey": "DCAGLOYSRZSAJK-ZIHFDJJESA-N", "inchi": "InChI=1S/C52H72N10O12/c1-29(27-30(2)41(74-7)28-36-17-12-9-13-18-36)20-22-37-31(3)44(64)61-40(50(70)71)24-25-42(63)56-33(5)46(66)57-34(6)47(67)60-39(23-21-35-15-10-8-11-16-35)49(69)62-43(51(72)73)32(4)45(65)59-38(48(68)58-37)19-14-26-55-52(53)54/h8-13,15-18,20,22,27,30-32,34,37-41,43H,5,14,19,21,23-26,28H2,1-4,6-7H3,(H,56,63)(H,57,66)(H,58,68)(H,59,65)(H,60,67)(H,61,64)(H,62,69)(H,70,71)(H,72,73)(H4,53,54,55)/b22-20+,29-27+/t30-,31-,32-,34+,37-,38-,39-,40+,41-,43+/m0/s1", "smiles": "O=C(NC(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=CC=C3)=O)=O)=O)=O"}, {"compound_id": 2125475, "pref_name": "TIZANIDINE HYDROCHLORIDE", "inchikey": "ZWUKMNZJRDGCTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN5S.ClH/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;/h1-2H,3-4H2,(H2,11,12,13);1H", "smiles": "Cl.Clc1ccc2nsnc2c1NC1=NCCN1"}, {"compound_id": 3440875, "pref_name": "5-METHOXY-N-(4-(TRIFLUOROMETHOXY)PHENYL)-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "CQRWZXXYGSDASS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F3N5O4S/c1-24-10-6-7-21-11(17-10)18-12(19-21)26(22,23)20-8-2-4-9(5-3-8)25-13(14,15)16/h2-7,20H,1H3", "smiles": "COc1ccn2nc(nc2n1)S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3"}, {"compound_id": 2319623, "pref_name": "VEDROPREVIR", "inchikey": "OTXAMWFYPMNDME-FQQWJMKMSA-N", "inchi": "InChI=1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1", "smiles": "CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O"}, {"compound_id": 3241651, "pref_name": "PHTHALYLSULFAMETHIZOLE", "inchikey": "IVOLPXGGYPYZOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O5S2/c1-10-19-20-17(27-10)21-28(25,26)12-8-6-11(7-9-12)18-15(22)13-4-2-3-5-14(13)16(23)24/h2-9H,1H3,(H,18,22)(H,20,21)(H,23,24)", "smiles": "Cc1sc(N[S](=O)(=O)c2ccc(NC(=O)c3ccccc3C(O)=O)cc2)nn1"}, {"compound_id": 3224112, "pref_name": "SODIUM 4-[[6-ANILINO-4-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-2-[[1-(2-CHLORO-6-METHYLPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]AMINO]BENZENESULPHONATE", "inchikey": "BSXNHBQXAYAONA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21Cl2N9O4S/c1-14-7-6-10-18(27)22(14)37-23(38)21(15(2)36-37)35-34-19-13-17(11-12-20(19)42(39,40)41)30-26-32-24(28)31-25(33-26)29-16-8-4-3-5-9-16/h3-13,21H,1-2H3,(H,39,40,41)(H2,29,30,31,32,33)", "smiles": "[Na+].CC1=NN(C(=O)C1N=Nc2cc(Nc3nc(Cl)nc(Nc4ccccc4)n3)ccc2[S]([O-])(=O)=O)c5c(C)cccc5Cl"}, {"compound_id": 3204444, "pref_name": "FENOZOLONE", "inchikey": "RXOIEVSUURELPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)", "smiles": "CCN=C1OC(C(O)=N1)c1ccccc1"}, {"compound_id": 2319186, "pref_name": "TETRAPHENYLPORPHINE TETRASULFONIC ACID", "inchikey": "YAVMDSYMZGJNES-LWQDQPMZSA-N", "inchi": "InChI=1S/C44H30N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-", "smiles": "O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc2C=C4)C=C3)cc1"}, {"compound_id": 3449619, "pref_name": "(R)-6-CHLORO-N2-(PENTAN-3-YL)-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "GWBKHJNYFUKBAP-LLVKDONJSA-N", "inchi": "InChI=1S/C16H22ClN5/c1-4-13(5-2)19-16-21-14(17)20-15(22-16)18-11(3)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3,(H2,18,19,20,21,22)/t11-/m1/s1", "smiles": "CCC(CC)Nc1nc(Cl)nc(N[C@H](C)c2ccccc2)n1"}, {"compound_id": 3438361, "pref_name": "(E)2-AMINO-4-(4-BROMOPHENYL)-9-(4-BROMOSTYRYL)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "COAMPALGTKJNPT-KGVSQERTSA-N", "inchi": "InChI=1S/C27H17Br2N3O/c28-19-8-1-16(2-9-19)3-12-21-13-6-18-7-14-22-24(17-4-10-20(29)11-5-17)23(15-30)27(31)33-26(22)25(18)32-21/h1-14,24H,31H2/b12-3+", "smiles": "NC1=C(C#N)C(c2ccc(Br)cc2)c3ccc4ccc(\\C=C\\c5ccc(Br)cc5)nc4c3O1"}, {"compound_id": 3455457, "pref_name": "N-(3-METHOXYPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "AWFJSJLHLJCQRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F3N2O4/c1-9-13(15(16,17)18)19-24-14(9)23-8-12(21)20(2)10-5-4-6-11(7-10)22-3/h4-7H,8H2,1-3H3", "smiles": "COc1cccc(c1)N(C)C(=O)COc2onc(c2C)C(F)(F)F"}, {"compound_id": 3237773, "pref_name": "LACTAMIDE", "inchikey": "SXQFCVDSOLSHOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)", "smiles": "CC(C(=O)N)O"}, {"compound_id": 3194925, "pref_name": "CALCIUM (1S)-[7,7-DIMETHYL-2-OXOBICYCLO[2.2.1]HEPT-1-YL]METHANESULPHONATE", "inchikey": "LWHOBNQPGHHZQX-UHFFFAOYSA-L", "inchi": "InChI=1/2C10H16O4S.Ca/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h2*7H,3-6H2,1-2H3,(H,12,13,14);/q;;+2/p-2", "smiles": "[Ca+2].CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CC3(C)C4CCC3(CS(=O)(=O)[O-])C(=O)C4"}, {"compound_id": 3251848, "pref_name": "DIPHENYL PHOSPHATE", "inchikey": "ASMQGLCHMVWBQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)", "smiles": "OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1"}, {"compound_id": 3450517, "pref_name": "4-(2,5-DICHLOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "BMMFZBIPGQOODV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2NO/c15-10-5-6-13(16)12(7-10)14-11-4-2-1-3-9(11)8-18-17-14/h1-7H,8H2", "smiles": "Clc1ccc(Cl)c(c1)C2=NOCc3ccccc23"}, {"compound_id": 3210193, "pref_name": "2,3-DIMETHYLBUTYRALDEHYDE", "inchikey": "AKUUEDVRXOZTBF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O/c1-5(2)6(3)4-7/h4-6H,1-3H3", "smiles": "O=CC(C)C(C)C"}, {"compound_id": 3223026, "pref_name": "DMP", "inchikey": "VQTVFIMEENGCJA-UHFFFAOYSA-N", "smiles": "Cc1c[nH]nc1C"}, {"compound_id": 3228870, "pref_name": "1H-PYRAZOLE-3-CARBOXYLIC ACID, 1-[3-[[4-CHLORO-6-[(3-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-METHYL-5-SULFOPHENYL]-4-[[4-[[4-CHLORO-6-[(3-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULFOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-, TETRASODIUM SALT", "inchikey": "LPEINYYLAYPWSP-UHFFFAOYSA-J", "inchi": "InChI=1/C35H26Cl2N14O15S4.4Na/c1-15-23(41-35-45-31(37)44-33(47-35)39-17-5-3-7-20(11-17)68(58,59)60)13-21(69(61,62)63)14-24(15)51-28(52)26(27(50-51)29(53)54)49-48-22-9-8-18(12-25(22)70(64,65)66)40-34-43-30(36)42-32(46-34)38-16-4-2-6-19(10-16)67(55,56)57;;;;/h2-14,26H,1H3,(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,38,40,42,43,46)(H2,39,41,44,45,47);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC=C(C=C2S(=O)(=O)O)NC=3N=C(Cl)N=C(N3)NC4=CC=CC(=C4)S(=O)(=O)[O-])C5=CC(=CC(NC=6N=C(Cl)N=C(N6)NC7=CC=CC(=C7)S(=O)(=O)[O-])=C5C)S(=O)(=O)[O-]"}, {"compound_id": 3245709, "pref_name": "4,4,4-TRIFLUORO-1-(4-METHYLPHENYL)BUTANE-1,3-DIONE", "inchikey": "WRZMHTIRFOFFPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3", "smiles": "Cc1ccc(cc1)C(=O)CC(=O)C(F)(F)F"}, {"compound_id": 2319023, "pref_name": "DAPIPRAZOLE", "inchikey": "RFWZESUMWJKKRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3", "smiles": "Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1"}, {"compound_id": 3242212, "pref_name": "DEXTROMORAMIDE HYDROGEN (+)-TARTRATE", "inchikey": "ACRMUSVWIFZVSM-JTHHODAVSA-N", "inchi": "InChI=1/C25H32N2O2.C4H6O6/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27;5-1(3(7)8)2(6)4(9)10/h2-7,10-13,21H,8-9,14-20H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "C[C@H](CN1CCOCC1)C(C(=O)N2CCCC2)(c3ccccc3)c4ccccc4.O[C@H]([C@@H](O)C(=O)O)C(=O)O"}, {"compound_id": 3249504, "pref_name": "2-(DIMETHYLAMINO)CYCLOHEXAN-1-OL", "inchikey": "UFUVLAQFZSUWHR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3", "smiles": "OC1CCCCC1N(C)C"}, {"compound_id": 3200059, "pref_name": "NICOTINE MET 23-515", "inchikey": "UPAVUZBNYJQXGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31ClN2O12/c1-25(23,7-3-5-10(25)9-4-2-6-24-8-9)19-16(13(28)14(29)17(35-19)20(31)32)36-22-15(30)11(26)12(27)18(37-22)21(33)34/h2,4,6,8,10-19,22,26-30H,3,5,7H2,1H3,(H,31,32)(H,33,34)", "smiles": "N1(C3C(C(C(C(O3)C(O)=O)O)O)OC4OC(C(C(C4O)O)O)C(O)=O)(C(c2cnccc2)CCC1)(Cl)C"}, {"compound_id": 3212320, "pref_name": "PRODECONIUM BROMIDE", "inchikey": "OKWOHDNJBYOHNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58N2O6/c1-7-19-35-27(31)25-29(3,4)17-23-33-21-15-13-11-9-10-12-14-16-22-34-24-18-30(5,6)26-28(32)36-20-8-2/h7-26H2,1-6H3/q+2", "smiles": "[Br-].[Br-].CCCOC(=O)C[N+](C)(C)CCOCCCCCCCCCCOCC[N+](C)(C)CC(=O)OCCC"}, {"compound_id": 3445961, "pref_name": "N-(4-ACETAMIDOPHENYL)-4-(4-(DIMETHYLAMINO)PHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "DWTDKCNSWHGMMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N5O3/c1-13-19(21(29)25-17-9-7-16(8-10-17)24-14(2)28)20(26-22(30)23-13)15-5-11-18(12-6-15)27(3)4/h5-12,20H,1-4H3,(H,24,28)(H,25,29)(H2,23,26,30)", "smiles": "CN(C)c1ccc(cc1)C2NC(=O)NC(=C2C(=O)Nc3ccc(NC(=O)C)cc3)C"}, {"compound_id": 3261874, "pref_name": "2-ETHYLTHIAZOLE", "inchikey": "CGZDWVZMOMDGBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3", "smiles": "CCc1nccs1"}, {"compound_id": 3449877, "pref_name": "4-METHYL-N-PENTYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "CEZFTLUEAXTRIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15Cl3N4/c1-3-4-5-6-14-9-16-7(2)15-8(17-9)10(11,12)13/h3-6H2,1-2H3,(H,14,15,16,17)", "smiles": "CCCCCNc1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3259054, "pref_name": "SODIUM 6-AMINO-5-[[2-[(ETHYLPHENYLAMINO)SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "SCCMWLVVVYIBNX-UHFFFAOYSA-M", "inchi": "InChI=1/C24H22N4O5S2.Na/c1-2-28(18-8-4-3-5-9-18)34(29,30)23-11-7-6-10-22(23)26-27-24-20-14-13-19(35(31,32)33)16-17(20)12-15-21(24)25;/h3-16H,2,25H2,1H3,(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC(N)=C2N=NC=3C=CC=CC3S(=O)(=O)N(C=4C=CC=CC4)CC)=C1"}, {"compound_id": 3256810, "pref_name": "WITHANOLIDE D", "inchikey": "SASUFNRGCZMRFD-JCUIILOWSA-N", "inchi": "InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1", "smiles": "CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C"}, {"compound_id": 3459618, "pref_name": "2-AMINO-4-[6-METHOXY-2-(4-FLUOROPHENOXY)QUINOLIN-3-YL]-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "CKZVOETWWSISOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N3O5/c1-32-16-6-8-17(9-7-16)34-27-19(13-15-12-18(33-2)10-11-21(15)30-27)24-20(14-28)26(29)35-23-5-3-4-22(31)25(23)24/h6-13,24H,3-5,29H2,1-2H3", "smiles": "COc1ccc(Oc2nc3ccc(OC)cc3cc2C4C(=C(N)OC5=C4C(=O)CCC5)C#N)cc1"}, {"compound_id": 3232207, "pref_name": "METHOCROTOPHOS", "inchikey": "WEDGYOKZJHBCGP-SREVYHEPSA-N", "inchi": "InChI=1S/C8H16NO6P/c1-7(6-8(10)9(2)12-3)15-16(11,13-4)14-5/h6H,1-5H3/b7-6-", "smiles": "CON(C)C(=O)C=C(C)OP(=O)(OC)OC"}, {"compound_id": 3430399, "pref_name": "FLUTOLANIL", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)", "smiles": "CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1"}, {"compound_id": 3432197, "pref_name": "SID24809113 ", "inchikey": "CTSKFMRSRFSGHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O/c1-9-6-7-13(19-9)14-10-4-2-3-5-12(10)18-15(17)11(14)8-16/h6-7H,2-5H2,1H3,(H2,17,18)", "smiles": "Cc1oc(cc1)c2c3CCCCc3nc(N)c2C#N"}, {"compound_id": 3252765, "pref_name": "CINNOLINE, 4-[2-(3-NITROPHENYL)ETHENYL]-", "inchikey": "ACOHLVVMLNSRSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3O2/c20-19(21)14-5-3-4-12(10-14)8-9-13-11-17-18-16-7-2-1-6-15(13)16/h1-11H/b9-8+", "smiles": "[O-][N+](=O)c1cccc(/C=C/c2cnnc3ccccc23)c1"}, {"compound_id": 2320774, "pref_name": "ZIMELDINE HYDROCHLORIDE", "inchikey": "WFUAVXYXJOQWAZ-GVKRCPFFSA-N", "inchi": "InChI=1S/C16H17BrN2.2ClH.H2O/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13;;;/h3-10,12H,11H2,1-2H3;2*1H;1H2/b16-9-;;;", "smiles": "CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O"}, {"compound_id": 3232282, "pref_name": "DODECAGLYCOL ETHER SULFATE", "inchikey": "SVIWUJFWPZQOLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O18S/c29-1-2-33-3-4-34-5-6-35-7-8-36-9-10-37-11-12-38-13-14-39-15-16-40-17-18-41-19-20-42-21-22-43-23-24-44-25-26-45-27-28-46-47(30,31)32/h29H,1-28H2,(H,30,31,32)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3437089, "pref_name": "2-(5,7-DIBROMO-2,3-DIOXO-2,3-DIHYDRO-1H-INDOL-1-YL)-N-(4-METHYLPHENYL)ACETAMIDE", "inchikey": "PGHBTUDNJDGHGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Br2N2O3/c1-9-2-4-11(5-3-9)20-14(22)8-21-15-12(16(23)17(21)24)6-10(18)7-13(15)19/h2-7H,8H2,1H3,(H,20,22)", "smiles": "Cc1ccc(NC(=O)CN2C(=O)C(=O)c3cc(Br)cc(Br)c23)cc1"}, {"compound_id": 3196517, "pref_name": "PHENOL, 2,2'-SULFONYLBIS-", "inchikey": "QUWAJPZDCZDTJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O4S/c13-9-5-1-3-7-11(9)17(15,16)12-8-4-2-6-10(12)14/h1-8,13-14H", "smiles": "Oc1ccccc1S(=O)(=O)c1c(O)cccc1"}, {"compound_id": 3253589, "pref_name": "HEXADECANAMIDE, N,N'-1,2-ETHANEDIYLBIS-", "inchikey": "UAXZKOFYXXDTFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3459923, "pref_name": "7'-AMINO-1-(6-BROMOHEXYL)-2,2',4'-TRIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE", "inchikey": "IYNSXGBRFXZIPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20BrN5O4/c22-9-5-1-2-6-10-27-14-8-4-3-7-12(14)21(19(27)29)13(11-23)16(24)31-18-15(21)17(28)25-20(30)26-18/h3-4,7-8H,1-2,5-6,9-10,24H2,(H2,25,26,28,30)", "smiles": "NC1=C(C#N)C2(C(=O)N(CCCCCCBr)c3ccccc23)C4=C(NC(=O)NC4=O)O1"}, {"compound_id": 3205340, "pref_name": "O-ETHOXYPHENOL", "inchikey": "MOEFFSWKSMRFRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3", "smiles": "CCOc1ccccc1O"}, {"compound_id": 3440161, "pref_name": "3-(PHENYL)-5-(2,6-DIMETHYLPHENYL)AMINO-6-(2,6-DIMETHYLPHENYL)THIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "NSZXGQWDDZVUIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24N4OS2/c1-16-10-8-11-17(2)21(16)28-26-29-24-23(34-27(33)30(24)20-14-6-5-7-15-20)25(32)31(26)22-18(3)12-9-13-19(22)4/h5-15H,1-4H3,(H,28,29)", "smiles": "Cc1cccc(C)c1NC2=NC3=C(SC(=S)N3c4ccccc4)C(=O)N2c5c(C)cccc5C"}, {"compound_id": 3224654, "pref_name": "N,N'-BIS(3-PYRIDINYLMETHYL)UREA", "inchikey": "MXEJJBGVOYQRDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O/c18-13(16-9-11-3-1-5-14-7-11)17-10-12-4-2-6-15-8-12/h1-8H,9-10H2,(H2,16,17,18)", "smiles": "O=C(NCc1cccnc1)NCc1cccnc1"}, {"compound_id": 3225542, "pref_name": "CARBONIC DICHLORIDE, POLYMER WITH 4,\u200b4'-\u200b(1-\u200bMETHYLETHYLIDENE)\u200bBIS[2,\u200b6-\u200bDIBROMOPHENOL] AND PHENOL", "inchikey": "KIZJVNGSIWXYTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Br4O2/c1-15(2,13-9(16)3-7(20)4-10(13)17)14-11(18)5-8(21)6-12(14)19/h3-6,20-21H,1-2H3", "smiles": "CC(C)(c1c(Br)cc(O)cc1Br)c1c(Br)cc(O)cc1Br"}, {"compound_id": 3224265, "pref_name": "METHYL 4-(((DIMETHYLAMINO)CARBONYL)THIO)SALICYLATE", "inchikey": "JBLVMCUBAVQXCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4S/c1-12(2)11(15)17-7-4-5-8(9(13)6-7)10(14)16-3/h4-6,13H,1-3H3", "smiles": "COC(=O)c1ccc(SC(=O)N(C)C)cc1O"}, {"compound_id": 2322267, "pref_name": "SULFALENE", "inchikey": "KXRZBTAEDBELFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)", "smiles": "COc1nccnc1NS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3235507, "pref_name": "BIS-(1H,1H,7H-PERFLUOROHEPTYL) (1S,3R)-CAMPHORATE", "inchikey": "VPEPXOMYWDUPOA-RMLUDKJBSA-N", "inchi": "InChI=1S/C24H20F24O4/c1-13(2)8(9(49)51-6-15(29,30)19(37,38)23(45,46)21(41,42)17(33,34)10(25)26)4-5-14(13,3)12(50)52-7-16(31,32)20(39,40)24(47,48)22(43,44)18(35,36)11(27)28/h8,10-11H,4-7H2,1-3H3", "smiles": "CC1(C)[C@@H](CC[C@]1(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3216453, "pref_name": "2-(3,5-DICHLORO-4-METHYLBENZOYL)BENZOIC ACID", "inchikey": "CICYUDLNBKQJQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2O3/c1-8-12(16)6-9(7-13(8)17)14(18)10-4-2-3-5-11(10)15(19)20/h2-7H,1H3,(H,19,20)", "smiles": "Cc1c(Cl)cc(cc1Cl)C(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3246206, "pref_name": "MIRINCAMYCIN", "inchikey": "UFFIWDQGZCWMIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H35ClN2O5S/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26)", "smiles": "CCCCCC1CNC(C1)C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O"}, {"compound_id": 3244490, "pref_name": "C17 ALKYL AMINE OXIDE", "inchikey": "GXKLCUFEIOJNBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3", "smiles": "[O-][NH2+]CCCCCCCCCCCCCCCCC"}, {"compound_id": 3241944, "pref_name": "AQUOCOBALAMIN", "inchikey": "PXSHOILMQGLABY-IVVCUPSUSA-N", "inchi": "InChI=1S/C62H98N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h23,29-31,34-37,39-41,52-53,56-57,70,73,76,84H,12-22,24-28H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b42-23-,54-32-,55-33-/t29?,30?,31?,34-,35-,36-,37+,39?,40?,41+,52?,53?,56?,57+,59-,60+,61+,62+/m1/s1", "smiles": "O|[Co+3]|1|2|3|4|[N-]5C6[C@H](CC(N)=O)[C@@](C)(CCC(=O)NCC(C)O[P](O)(=O)OC7C(O)[C@H](O[C@H]7CO)n8cn|1c9cc(C)c(C)cc89)C5=C(C)C%10=N|2C(=CC%11=N|3C(=C(C)C%12=N|4[C@]6(C)[C@@](C)(CC(N)=O)[C@@H]%12CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]%11CCC(N)=O)C(C)(C)[C@@H]%10CCC(N)=O"}, {"compound_id": 3219573, "pref_name": "[2-(1-HYDROXYETHYL)-2-METHYL-1,3-DIOXOLAN-4-YL]METHYL BUTYRATE", "inchikey": "LYNCVFJUAUWEAM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O5/c1-4-5-10(13)14-6-9-7-15-11(3,16-9)8(2)12/h8-9,12H,4-7H2,1-3H3", "smiles": "O=C(OCC1OC(OC1)(C)C(O)C)CCC"}, {"compound_id": 3225699, "pref_name": "HEXADECANOIC ACID, 2-SULFO-, 1-METHYL ESTER", "inchikey": "CBFFVBXZKOWOMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17(18)22-2)23(19,20)21/h16H,3-15H2,1-2H3,(H,19,20,21)", "smiles": "[Na+].O=C(OC)C(CCCCCCCCCCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3241702, "pref_name": "CHLORANIFORMETHANE", "inchikey": "REEFSLKDEDEWAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Cl5N2O/c10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h1-4,8,16H,(H,15,17)", "smiles": "C1=CC(=C(C=C1NC(C(Cl)(Cl)Cl)NC=O)Cl)Cl"}, {"compound_id": 3248772, "pref_name": "LUPININE", "inchikey": "HDVAWXXJVMJBAR-VHSXEESVSA-N", "inchi": "InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9?,10-/m1/s1", "smiles": "OC[C@@H]1CCCN2CCCC[C@H]12"}, {"compound_id": 3211289, "pref_name": "(6ALPHA,11BETA,16ALPHA,17ALPHA)-6,9-DIFLUORO-11,17-DIHYDROXY-16-METHYL-3-OXOANDROSTA-1,4-DIENE-17-CARBOXYLIC ACID", "inchikey": "QSVBUQTYFQFEHC-IDIDPBNYSA-N", "inchi": "InChI=1S/C21H26F2O5/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,28)17(26)27/h4-5,7,10,12-13,15-16,25,28H,6,8-9H2,1-3H3,(H,26,27)/t10-,12+,13+,15+,16+,18+,19+,20+,21?/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(O)=O"}, {"compound_id": 3438957, "pref_name": "ETHYL 2-[3-(2,6-DICHLOROPHENYLAMINO)-6-OXO-1,6-DIHYDROPYRIDAZIN-1-YL]ACETATE", "inchikey": "GBDSNWYUPVYTNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl2N3O3/c1-2-22-13(21)8-19-12(20)7-6-11(18-19)17-14-9(15)4-3-5-10(14)16/h3-7H,2,8H2,1H3,(H,17,18)", "smiles": "CCOC(=O)CN1N=C(Nc2c(Cl)cccc2Cl)C=CC1=O"}, {"compound_id": 3251676, "pref_name": "BENZAMIDE, 3,5-DIHYDROXY-N-(2-HYDROXYETHYL)-", "inchikey": "HBICMRZCQLNXRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4/c11-2-1-10-9(14)6-3-7(12)5-8(13)4-6/h3-5,11-13H,1-2H2,(H,10,14)", "smiles": "OCCNC(=O)c1cc(O)cc(O)c1"}, {"compound_id": 3241969, "pref_name": "DIISOPROPYLBENZENE HYDROPEROXIDE", "inchikey": "SPTHWAJJMLCAQF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18.H2O2/c1-9(2)11-7-5-6-8-12(11)10(3)4;1-2/h5-10H,1-4H3;1-2H", "smiles": "CC(C)c1ccccc1C(C)C.OO"}, {"compound_id": 3438842, "pref_name": "4-(5-AMINO-6-CYANO-7-(4-NITROPHENYL)-7HPYRANO[2,3-D]THIAZOL-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "IGILOWWAZTYCCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N6O5S2/c20-9-14-15(10-1-5-12(6-2-10)25(26)27)16-18(30-17(14)21)24-19(31-16)23-11-3-7-13(8-4-11)32(22,28)29/h1-8,15H,21H2,(H,23,24)(H2,22,28,29)", "smiles": "NC1=C(C#N)C(c2ccc(cc2)[N+](=O)[O-])c3sc(Nc4ccc(cc4)S(=O)(=O)N)nc3O1"}, {"compound_id": 3248883, "pref_name": "2-(ETHYLAMINO)-1-PHENYLBUTAN-1-ONE", "inchikey": "HEPVRDHGUWFXJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-3-11(13-4-2)12(14)10-8-6-5-7-9-10/h5-9,11,13H,3-4H2,1-2H3", "smiles": "CCC(C(=O)C1=CC=CC=C1)NCC"}, {"compound_id": 3428027, "pref_name": "3-(1,3,4,6,11,11A-HEXAHYDRO-PYRAZINO[1,2-B]ISOQUINOLIN-2-YL)-N-(2-NITRO-PHENYL)-PROPIONAMIDE ", "inchikey": "VGFDXVSFHAMSIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O3/c26-21(22-19-7-3-4-8-20(19)25(27)28)9-10-23-11-12-24-14-17-6-2-1-5-16(17)13-18(24)15-23/h1-8,18H,9-15H2,(H,22,26)", "smiles": "[O-][N+](=O)c1ccccc1NC(=O)CCN2CCN3Cc4ccccc4CC3C2"}, {"compound_id": 3245229, "pref_name": "2-CHLORO-5-(4-CHLOROPHENOXY)-4-DIETHYLAMINOBENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "SSKPYDDQRFDAPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16Cl2N3O/c1-3-21(4-2)15-9-13(18)14(20-19)10-16(15)22-12-7-5-11(17)6-8-12/h5-10H,3-4H2,1-2H3/q+1", "smiles": "F[B-](F)(F)F.CCN(CC)c1c(Oc2ccc(Cl)cc2)cc([N+]#N)c(Cl)c1"}, {"compound_id": 3236580, "pref_name": "R-2-HYDROXYIBUPROFEN", "inchikey": "UJHKVYPPCJBOSG-SECBINFHSA-N", "inchi": "InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)/t9-/m1/s1", "smiles": "C[C@H](c1ccc(cc1)CC(C)(C)O)C(=O)O"}, {"compound_id": 3193413, "pref_name": "PHTHALIMIDE, N-(2-FORMYLETHYL)-", "inchikey": "IBSDSIHTMABATG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,7H,3,6H2", "smiles": "O=CCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3449603, "pref_name": "2,3-DIHYDROXYPROPYL 8,11,12-TRIHYDROXYOCTADEC-9-ENOATE", "inchikey": "CCCZMBNHXALALI-BUHFOSPRSA-N", "inchi": "InChI=1S/C21H40O7/c1-2-3-4-8-11-19(25)20(26)14-13-17(23)10-7-5-6-9-12-21(27)28-16-18(24)15-22/h13-14,17-20,22-26H,2-12,15-16H2,1H3/b14-13+", "smiles": "CCCCCCC(O)C(O)\\C=C\\C(O)CCCCCCC(=O)OCC(O)CO"}, {"compound_id": 3249908, "pref_name": "PENTACHLORO((CHLOROMETHYL)THIO)BENZENE", "inchikey": "SEBXHYNSUTYHGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2Cl6S/c8-1-14-7-5(12)3(10)2(9)4(11)6(7)13/h1H2", "smiles": "ClCSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3225300, "pref_name": "1-NAPHTHALENESULFONIC ACID, 3-[[7-[[4-[(1,8-DIHYDROXY-4-SULFO-2-NAPHTHALENYL)AZO]-3,3-DIMETHYL[1,1-BIPHENYL]-4-YL]AZO]-8-HYDROXY-6-SULFO-2-NAPHTHALENYL]AZO]-4,5-DIHYDROXY-, TRISODIUM SALT", "inchikey": "ZADHJLDTNUDRBW-MBIXJHGMSA-N", "inchi": "InChI=1S/C44H32N6O14S3/c1-21-15-23(10-13-30(21)46-49-33-20-37(66(59,60)61)28-6-4-8-35(52)40(28)44(33)55)24-11-14-31(22(2)16-24)47-50-41-38(67(62,63)64)17-25-9-12-26(18-29(25)42(41)53)45-48-32-19-36(65(56,57)58)27-5-3-7-34(51)39(27)43(32)54/h3-20,32-33,41,51-52H,1-2H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)/b48-45+,49-46+,50-47+", "smiles": "[Na+].[Na+].[Na+].Cc1cc(ccc1NN=C/2C=C(c3cccc(O)c3C2=O)[S]([O-])(=O)=O)c4ccc(NN=C/5C(=O)c6cc(NN=C7C=C(c8cccc(O)c8C7=O)[S]([O-])(=O)=O)ccc6C=C5[S]([O-])(=O)=O)c(C)c4"}, {"compound_id": 3194418, "pref_name": "4-[[1-[[(2-CHLOROPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]-3-NITROBENZENESULPHONIC ACID", "inchikey": "SOHDXWQRPBWYOO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13ClN4O7S/c1-9(22)15(16(23)18-12-5-3-2-4-11(12)17)20-19-13-7-6-10(29(26,27)28)8-14(13)21(24)25/h2-8,15H,1H3,(H,18,23)(H,26,27,28)", "smiles": "Clc2ccccc2NC(=O)C(N=Nc1ccc(cc1[N+]([O-])=O)S(O)(=O)=O)C(C)=O"}, {"compound_id": 3438956, "pref_name": "ETHYL 2-[3-(2,4-DICHLOROPHENYLAMINO)-6-OXO-1,6-DIHYDROPYRIDAZIN-1-YL]ACETATE", "inchikey": "CWXRLCQBFRTNMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl2N3O3/c1-2-22-14(21)8-19-13(20)6-5-12(18-19)17-11-4-3-9(15)7-10(11)16/h3-7H,2,8H2,1H3,(H,17,18)", "smiles": "CCOC(=O)CN1N=C(Nc2ccc(Cl)cc2Cl)C=CC1=O"}, {"compound_id": 3440087, "pref_name": "5-BENZOYL-6-METHYL-4-PHENYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "AXQTZQLONJUTAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O2/c1-12-15(17(21)14-10-6-3-7-11-14)16(20-18(22)19-12)13-8-4-2-5-9-13/h2-11,16H,1H3,(H2,19,20,22)", "smiles": "CC1=C(C(NC(=O)N1)c2ccccc2)C(=O)c3ccccc3"}, {"compound_id": 3225919, "pref_name": "2-ETHYL-8-METHYL-2,8-DIAZASPIRO(4,5)DECANE-1,3-DIONE", "inchikey": "UIHKDOBBVHGTAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O2/c1-3-13-9(14)8-11(10(13)15)4-6-12(2)7-5-11/h3-8H2,1-2H3", "smiles": "CCN1C(=O)CC2(CCN(C)CC2)C1=O"}, {"compound_id": 3431769, "pref_name": "(Z)-(2-(4-(METHYLSULFONYL)PHENYL)BUT-1-ENE-1,1-DIYL)DIBENZENE ", "inchikey": "DZYODCFQFVLDCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22O2S/c1-3-22(18-14-16-21(17-15-18)26(2,24)25)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,3H2,1-2H3", "smiles": "CCC(=C(c1ccccc1)c2ccccc2)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3441170, "pref_name": "6-CHLORO-2-(PYRIDIN-3-YL)CHROMAN-4-ONE", "inchikey": "AOCNPHAGBNMEHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO2/c15-10-3-4-13-11(6-10)12(17)7-14(18-13)9-2-1-5-16-8-9/h1-6,8,14H,7H2", "smiles": "Clc1ccc2OC(CC(=O)c2c1)c3cccnc3"}, {"compound_id": 3433484, "pref_name": "(E)-METHYL 2-CYANO-3-((DIETHOXYPHOSPHORYL)(PHENYL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "LBGROXBJVQECJY-JQIJEIRASA-N", "inchi": "InChI=1S/C17H23N2O5PS/c1-5-23-25(21,24-6-2)15(13-10-8-7-9-11-13)19-16(26-4)14(12-18)17(20)22-3/h7-11,15,19H,5-6H2,1-4H3/b16-14+", "smiles": "CCOP(=O)(OCC)C(N\\C(=C(\\C#N)/C(=O)OC)\\SC)c1ccccc1"}, {"compound_id": 3236814, "pref_name": "3-(4-FLUOROPHENYL)-6-(TRIFLUOROMETHYL)INDAN-1-ONE", "inchikey": "GELXXQVKIVNKCI-UHFFFAOYSA-N", "inchi": "InChI=1/C16H10F4O/c17-11-4-1-9(2-5-11)13-8-15(21)14-7-10(16(18,19)20)3-6-12(13)14/h1-7,13H,8H2", "smiles": "O=C1C2=CC(=CC=C2C(C3=CC=C(F)C=C3)C1)C(F)(F)F"}, {"compound_id": 3197534, "pref_name": "1-METHYL-2-(NITROMETHYLENE)PYRROLIDINE", "inchikey": "BJFPEODODUCJLP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10N2O2/c1-7-4-2-3-6(7)5-8(9)10/h5H,2-4H2,1H3", "smiles": "O=[N+]([O-])C=C1N(C)CCC1"}, {"compound_id": 3449931, "pref_name": "1-TERT-BUTYL-4-(ISOPROPYLCARBAMOYL)-1H-PYRAZOL-3-YL ETHANESULFONATE", "inchikey": "QLTWWPOWZFJDNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23N3O4S/c1-7-21(18,19)20-12-10(11(17)14-9(2)3)8-16(15-12)13(4,5)6/h8-9H,7H2,1-6H3,(H,14,17)", "smiles": "CCS(=O)(=O)Oc1nn(cc1C(=O)NC(C)C)C(C)(C)C"}, {"compound_id": 3224934, "pref_name": "BROMO-7H-BENZ(DE)ANTHRACEN-7-ONE", "inchikey": "NMSAMOWUJMCCEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9BrO/c18-14-9-8-10-4-3-7-12-11-5-1-2-6-13(11)17(19)16(14)15(10)12/h1-9H", "smiles": "Brc1c2C(=O)c3c(cccc3)c3c2c(cc1)ccc3"}, {"compound_id": 3252230, "pref_name": "METHYL THREO-BETA-HYDROXY-4-NITRO-3-PHENYL-DL-ALANINATE", "inchikey": "QGOBGGUPLZGSOC-DTWKUNHWSA-N", "inchi": "InChI=1S/C10H12N2O5/c1-17-10(14)8(11)9(13)6-2-4-7(5-3-6)12(15)16/h2-5,8-9,13H,11H2,1H3/t8-,9+/m0/s1", "smiles": "COC(=O)[C@@H](N)[C@H](O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3202628, "pref_name": "DIPOTASSIUM [3S(3A,4\u00df,21\u00df)]-21-CARBOXY-14-ETHYL-4,8,13,18-TETRAMETHYL-20-OXO-9-VINYLPHORBINE-3-PROPIONATE", "inchikey": "LBTSOAOHYOZENH-IIFSWWJNSA-N", "inchi": "InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35-36H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/b21-11-,22-12?,23-11?,24-13-,25-12-,26-13?,31-29-", "smiles": "[K+].[K+].CCc1c(C)c2[nH]c1cc3nc4c(C(C([O-])=O)C(=O)c4c3C)c5nc(cc6[nH]c(c2)c(C=C)c6C)C(C)C5CCC([O-])=O"}, {"compound_id": 3439652, "pref_name": "2-[{(HEXYL)AMINO}METHYL]-8-PHENYL-PYRAZOLO[3,4-D][1,3,4]THIADIAZOLO[3,2-A]PYRIMIDIN-4(1H)-ONE", "inchikey": "ZBRDBPHMHYYNPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N6OS/c1-2-3-4-8-11-20-13-16-23-25-18(26)15-12-21-24(14-9-6-5-7-10-14)17(15)22-19(25)27-16/h5-7,9-10,12,20H,2-4,8,11,13H2,1H3", "smiles": "CCCCCCNCC1=NN2C(=O)c3cnn(c4ccccc4)c3N=C2S1"}, {"compound_id": 3247598, "pref_name": "TRIDECAN-3-OL", "inchikey": "LBSIDDOMEWFXBT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28O/c1-3-5-6-7-8-9-10-11-12-13(14)4-2/h13-14H,3-12H2,1-2H3", "smiles": "OC(CC)CCCCCCCCCC"}, {"compound_id": 3246016, "pref_name": "ETHYL 3-HYDROXY-5-OXOCYCLOHEX-3-ENE-1-CARBOXYLATE", "inchikey": "SSXUXPNPVFUMDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h5-6,10H,2-4H2,1H3", "smiles": "CCOC(=O)C1CC(O)=CC(=O)C1"}, {"compound_id": 3246719, "pref_name": "3-METHYLCYCLOPENTANOL, MIXED ISOMERS", "inchikey": "VEALHWXMCIRWGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-5-2-3-6(7)4-5/h5-7H,2-4H2,1H3", "smiles": "CC1CCC(O)C1"}, {"compound_id": 3452816, "pref_name": "(Z)-N-(4-(2-CYCLOHEXYL-1,2-DIPHENYLVINYL)PHENYL)METHANESULFONAMIDE", "inchikey": "NGVGYUMWPAALDZ-CYYJNZCTSA-N", "inchi": "InChI=1S/C27H29NO2S/c1-31(29,30)28-25-19-17-24(18-20-25)27(23-15-9-4-10-16-23)26(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2,4-6,9-12,15-20,22,28H,3,7-8,13-14H2,1H3/b27-26+", "smiles": "CS(=O)(=O)Nc1ccc(cc1)\\C(=C(\\C2CCCCC2)/c3ccccc3)\\c4ccccc4"}, {"compound_id": 3433560, "pref_name": "3-(2-BROMOPHENYLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "PEYQMRWMCSCAAO-DAFNUICNSA-N", "inchi": "InChI=1S/C22H31BrN4OS/c23-18-12-8-9-13-19(18)25-21-26-27-22(29-21)15-10-6-4-2-1-3-5-7-14-20(28)24-17-11-16-22/h8-9,12-13H,1-7,10-11,14-17H2,(H,24,28)/b25-21-", "smiles": "Brc1ccccc1\\N=C\\2/SC3(CCCCCCCCCCC(=O)NCCC3)N=N2"}, {"compound_id": 3192864, "pref_name": "(E)-2-METHOXY-4-PROP-1-ENYLPHENYL ISOBUTYRATE", "inchikey": "HEOQGBRLGAJSLZ-AATRIKPKSA-N", "inchi": "InChI=1/C14H18O3/c1-5-6-11-7-8-12(13(9-11)16-4)17-14(15)10(2)3/h5-10H,1-4H3", "smiles": "O=C(OC1=CC=C(C=CC)C=C1OC)C(C)C"}, {"compound_id": 3229351, "pref_name": "SULFAMONOMETHOXINE", "inchikey": "WMPXPUYPYQKQCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)", "smiles": "COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1"}, {"compound_id": 3194090, "pref_name": "BOMYL", "inchikey": "BZSSHIWHSJYWAD-ALCCZGGFSA-N", "inchi": "InChI=1S/C9H15O8P/c1-13-8(10)5-7(6-9(11)14-2)17-18(12,15-3)16-4/h5H,6H2,1-4H3/b7-5-", "smiles": "COC(=O)CC(O[P](=O)(OC)OC)=CC(=O)OC"}, {"compound_id": 3429358, "pref_name": "2-[4-(4'-CHLORO-4-CYANOBIPHENYL-2-YLMETHOXY)PHENYL]-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "BIVLRDSXNRHMAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H28ClN3O3/c35-27-12-7-23(8-13-27)30-16-6-22(20-36)18-26(30)21-41-29-14-9-24(10-15-29)33-37-31-19-25(34(39)40)11-17-32(31)38(33)28-4-2-1-3-5-28/h6-19,28H,1-5,21H2,(H,39,40)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4cc(ccc4c5ccc(Cl)cc5)C#N)cc3)n2C6CCCCC6"}, {"compound_id": 2318883, "pref_name": "XL-228", "inchikey": "ALKJNCZNEOTEMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28)", "smiles": "CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1"}, {"compound_id": 3436516, "pref_name": "O,O-DIETHYL N'-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)METHYLENE-N-METHYLPHOSPHOROHYDRAZIDOTHIOATE", "inchikey": "LYSPCULNKMOHJZ-MHWRWJLKSA-N", "inchi": "InChI=1S/C15H19N2O5PS/c1-4-20-23(24,21-5-2)17(3)16-10-12-14(18)11-8-6-7-9-13(11)22-15(12)19/h6-10,18H,4-5H2,1-3H3/b16-10+", "smiles": "CCOP(=S)(OCC)N(C)\\N=C\\C1=C(O)c2ccccc2OC1=O"}, {"compound_id": 3196931, "pref_name": "TOSYLACETONITRILE", "inchikey": "BBNNLJMGPASZPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,7H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)CC#N"}, {"compound_id": 3449022, "pref_name": "1-BENZYL-3-((2,4-DIMETHOXYPHENYL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "DVRJAILEZOMINM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO4/c1-25-16-10-11-17(19(13-16)26-2)20(23)18-9-6-12-22(21(18)24)14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,23H,6,9,12,14H2,1-2H3", "smiles": "COc1ccc(C(O)C2CCCN(Cc3ccccc3)C2=O)c(OC)c1"}, {"compound_id": 2126265, "pref_name": "CISAPRIDE", "inchikey": "DCSUBABJRXZOMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)", "smiles": "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC"}, {"compound_id": 3254565, "pref_name": "PHOSPHINIC ACID", "inchikey": "ACVYVLVWPXVTIT-UHFFFAOYSA-N", "inchi": "InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)", "smiles": "[H]P([H])(O)=O"}, {"compound_id": 3220460, "pref_name": "2,4'-DIISOCYANATODIPHENYL SULFIDE", "inchikey": "QEROATAKCLNWHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O2S/c17-9-15-11-5-7-12(8-6-11)19-14-4-2-1-3-13(14)16-10-18/h1-8H", "smiles": "O=C=Nc1ccc(Sc2c(cccc2)N=C=O)cc1"}, {"compound_id": 3244419, "pref_name": "3-HYDROXYMORPHINAN SULFATE", "inchikey": "KYOWUZONPGRBFN-NUEKZKHPSA-N", "inchi": "InChI=1S/C16H21NO4S/c18-22(19,20)21-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17H,1-3,6-9H2,(H,18,19,20)/t13-,15+,16+/m0/s1", "smiles": "C1CC[C@@]23CCN[C@H](Cc4ccc(cc34)OS(=O)(=O)O)[C@@H]2C1"}, {"compound_id": 3246336, "pref_name": "4-[(2-ETHOXYPHENYL)AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOLE-1-CARBOXAMIDINE MONOHYDROCHLORIDE", "inchikey": "YIRUQQYTHPABHI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N6O2.ClH/c1-3-21-10-7-5-4-6-9(10)16-17-11-8(2)18-19(12(11)20)13(14)15;/h4-7,11H,3H2,1-2H3,(H3,14,15);1H", "smiles": "Cl.O=C1N(N=C(C)C1N=NC=2C=CC=CC2OCC)C(=N)N"}, {"compound_id": 3457762, "pref_name": "5-METHOXY-1'-(PYRIDIN-2-YLMETHYL)SPIRO[FURO[3,2-B]PYRIDINE-3,3'-INDOL]-2'(1'H)-ONE", "inchikey": "STGMCBXIWDWKNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O3/c1-26-18-10-9-17-19(23-18)21(13-27-17)15-7-2-3-8-16(15)24(20(21)25)12-14-6-4-5-11-22-14/h2-11H,12-13H2,1H3", "smiles": "COc1ccc2OCC3(C(=O)N(Cc4ccccn4)c5ccccc35)c2n1"}, {"compound_id": 3259150, "pref_name": "ALLYL THIOPROPIONATE", "inchikey": "GKRISGLFPMFKSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10OS/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3", "smiles": "CCC(=O)SCC=C"}, {"compound_id": 3429717, "pref_name": "(2E)-4-HYDROXY-3-[3-(4-HYDROXY)-3-(METHOXYPHENYL)PROP-2-ENOYL]-2H-CHROMEN-2-ONE ", "inchikey": "LQZHHEFLZZQRNA-VQHVLOKHSA-N", "inchi": "InChI=1S/C19H14O6/c1-24-16-10-11(6-8-13(16)20)7-9-14(21)17-18(22)12-4-2-3-5-15(12)25-19(17)23/h2-10,20,22H,1H3/b9-7+", "smiles": "COc1cc(\\C=C\\C(=O)C2=C(O)c3ccccc3OC2=O)ccc1O"}, {"compound_id": 3442881, "pref_name": "7-(4-METHOXYBENZYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "KSFYLHKBIVAGNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO4/c1-20-13-4-2-12(3-5-13)11-22-14-6-7-16-15(10-14)17(19)18-8-9-21-16/h2-7,10H,8-9,11H2,1H3,(H,18,19)", "smiles": "COc1ccc(COc2ccc3OCCNC(=O)c3c2)cc1"}, {"compound_id": 3433929, "pref_name": "(E)-4-BUTOXY-4-OXOBUT-2-ENYL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE", "inchikey": "URUKCZNWDCISDQ-SNAWJCMRSA-N", "inchi": "InChI=1S/C22H19ClF3NO7/c1-2-3-10-32-20(28)5-4-11-33-21(29)16-13-15(7-8-18(16)27(30)31)34-19-9-6-14(12-17(19)23)22(24,25)26/h4-9,12-13H,2-3,10-11H2,1H3/b5-4+", "smiles": "CCCCOC(=O)\\C=C\\COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3438471, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 3-NITROBENZOATE", "inchikey": "XDLKKWOKJHGQJI-UHOFOFEASA-N", "inchi": "InChI=1S/C17H23NO4/c1-11(2)15-8-7-12(3)9-16(15)22-17(19)13-5-4-6-14(10-13)18(20)21/h4-6,10-12,15-16H,7-9H2,1-3H3/t12-,15+,16-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3246666, "pref_name": "1,2,3-TRIS(1,2,2,6,6-PENTAMETHYL-4-PIPERIDYL) 4-TRIDECYL BUTANE-1,2,3,4-TETRACARBOXYLATE", "inchikey": "CMTLRRXPGSGSFF-UHFFFAOYSA-N", "inchi": "InChI=1/C51H93N3O8/c1-17-18-19-20-21-22-23-24-25-26-27-28-59-42(55)29-40(44(57)61-38-33-48(6,7)53(15)49(8,9)34-38)41(45(58)62-39-35-50(10,11)54(16)51(12,13)36-39)30-43(56)60-37-31-46(2,3)52(14)47(4,5)32-37/h37-41H,17-36H2,1-16H3", "smiles": "O=C(OCCCCCCCCCCCCC)CC(C(=O)OC1CC(N(C)C(C)(C)C1)(C)C)C(C(=O)OC2CC(N(C)C(C)(C)C2)(C)C)CC(=O)OC3CC(N(C)C(C)(C)C3)(C)C"}, {"compound_id": 3435160, "pref_name": "N4,N5-DIISOPROPYL-3-(PHENYLSULFONYLMETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "RRZPCELUAWAIKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O5S/c1-11(2)19-17(22)15-14(21-26-16(15)18(23)20-12(3)4)10-27(24,25)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,19,22)(H,20,23)", "smiles": "CC(C)NC(=O)c1onc(CS(=O)(=O)c2ccccc2)c1C(=O)NC(C)C"}, {"compound_id": 3245778, "pref_name": "[D-ASP\u00b3]MC-WA", "inchikey": "YHSLBZZOBKSXCV-RQZXCYPXSA-N", "inchi": "InChI=1S/C50H64N8O12/c1-27(22-28(2)41(70-8)23-33-14-10-9-11-15-33)18-19-36-29(3)44(61)55-38(49(66)67)20-21-43(60)58(7)32(6)47(64)53-31(5)46(63)56-39(24-34-26-51-37-17-13-12-16-35(34)37)48(65)57-40(50(68)69)25-42(59)52-30(4)45(62)54-36/h9-19,22,26,28-31,36,38-41,51H,6,20-21,23-25H2,1-5,7-8H3,(H,52,59)(H,53,64)(H,54,62)(H,55,61)(H,56,63)(H,57,65)(H,66,67)(H,68,69)/b19-18+,27-22+/t28-,29-,30-,31+,36-,38+,39-,40+,41-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@@H](NC(=O)[C@H](Cc2c[NH]c3ccccc32)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3194926, "pref_name": "DISODIUM 5-[(2,5-DICHLORO-4-SULPHONATOPHENYL)AZO]SALICYLATE", "inchikey": "LJGATWRPRZTBOX-UHFFFAOYSA-L", "inchi": "InChI=1/C13H8Cl2N2O6S.2Na/c14-8-5-12(24(21,22)23)9(15)4-10(8)17-16-6-1-2-11(18)7(3-6)13(19)20;;/h1-5,18H,(H,19,20)(H,21,22,23);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC(Cl)=C(C=C2Cl)S(=O)(=O)[O-])=CC=C1O"}, {"compound_id": 3439558, "pref_name": "ETHYL[4-(2-FURYLMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL]ACETATE", "inchikey": "AYPIBOVWBSVFQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O4/c1-3-18-11(16)8-15-12(17)14(9(2)13-15)7-10-5-4-6-19-10/h4-6H,3,7-8H2,1-2H3", "smiles": "CCOC(=O)CN1N=C(C)N(Cc2occc2)C1=O"}, {"compound_id": 3203460, "pref_name": "GLYCIDALDEHYDE", "inchikey": "IWYRWIUNAVNFPE-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2/t3-/m0/s1", "smiles": "O=CC1CO1"}, {"compound_id": 3430903, "pref_name": "BIFENOX", "inchikey": "SUSRORUBZHMPCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3", "smiles": "COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]"}, {"compound_id": 2318561, "pref_name": "MEPHENESIN", "inchikey": "JWDYCNIAQWPBHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3", "smiles": "Cc1ccccc1OCC(O)CO"}, {"compound_id": 3224907, "pref_name": "2,4,6-TRIS(ALLYLOXY)-1,3,5-TRIAZINE", "inchikey": "BJELTSYBAHKXRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2", "smiles": "C=CCOc1nc(OCC=C)nc(OCC=C)n1"}, {"compound_id": 3449616, "pref_name": "(R)-6-CHLORO-N2,N2-DIETHYL-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "MPEOPOSOAUMROE-LLVKDONJSA-N", "inchi": "InChI=1S/C15H20ClN5/c1-4-21(5-2)15-19-13(16)18-14(20-15)17-11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3,(H,17,18,19,20)/t11-/m1/s1", "smiles": "CCN(CC)c1nc(Cl)nc(N[C@H](C)c2ccccc2)n1"}, {"compound_id": 3237282, "pref_name": "BENZENEPROPANOIC ACID, BETA-(BENZOYLAMINO)-ALPHA-HYDROXY-, METHYL ESTER, (ALPHAR,BETAS)-", "inchikey": "UYJLJICUXJPKTB-LSDHHAIUSA-N", "inchi": "InChI=1S/C17H17NO4/c1-22-17(21)15(19)14(12-8-4-2-5-9-12)18-16(20)13-10-6-3-7-11-13/h2-11,14-15,19H,1H3,(H,18,20)/t14-,15+/m0/s1", "smiles": "COC(=O)[C@H](O)[C@@H](NC(=O)C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3228109, "pref_name": "3,4-DIHYDRO-2,5-DIPROPYL-2H-PYRAN-2-METHANOL", "inchikey": "USQXTJUNNFVXKE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-3-5-11-6-8-12(10-13,7-4-2)14-9-11/h9,13H,3-8,10H2,1-2H3", "smiles": "OCC1(OC=C(CCC)CC1)CCC"}, {"compound_id": 3442877, "pref_name": "7-(2,6-DICHLOROBENZYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "KRMOXGBZCZQFFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl2NO3/c17-13-2-1-3-14(18)12(13)9-22-10-4-5-15-11(8-10)16(20)19-6-7-21-15/h1-5,8H,6-7,9H2,(H,19,20)", "smiles": "Clc1cccc(Cl)c1COc2ccc3OCCNC(=O)c3c2"}, {"compound_id": 2126253, "pref_name": "CILOMILAST", "inchikey": "CFBUZOUXXHZCFB-OYOVHJISSA-N", "inchi": "InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-", "smiles": "COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1"}, {"compound_id": 3430703, "pref_name": "13-ETHYL-9,10-DIMETHOXY-5,6-DIHYDRO-[1,3]DIOXOLO[4,5-G]ISOQUINO[3,2-A]ISOQUINOLIN-7-YLIUM CHLORIDE ", "inchikey": "HLJAOZVEVJETCY-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H22NO4.ClH/c1-4-14-15-5-6-18(24-2)22(25-3)17(15)11-23-8-7-13-9-19-20(27-12-26-19)10-16(13)21(14)23;/h5-6,9-11H,4,7-8,12H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CCc1c2c3cc4OCOc4cc3CC[n+]2cc5c(OC)c(OC)ccc15"}, {"compound_id": 3207708, "pref_name": "1-(4-METHOXYPHENYL)BUTANE-1,3-DIONE", "inchikey": "PVCFQGTUBKQIMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c1-8(12)7-11(13)9-3-5-10(14-2)6-4-9/h3-6H,7H2,1-2H3", "smiles": "COc1ccc(cc1)C(=O)CC(=O)C"}, {"compound_id": 3216065, "pref_name": "1H-PYRROLO[2,3-B]PYRIDIN-5-OL", "inchikey": "VUQZKLXKFUBWRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O/c10-6-3-5-1-2-8-7(5)9-4-6/h1-4,10H,(H,8,9)", "smiles": "Oc1cnc2[nH]ccc2c1"}, {"compound_id": 3448584, "pref_name": "2-OXO-6-PHENETHYL-2H-PYRAN-4-YL 3-(3-FLUOROPHENYL)ACRYLATE", "inchikey": "JBDUVKBTJSFOEV-ZRDIBKRKSA-N", "inchi": "InChI=1S/C22H17FO4/c23-18-8-4-7-17(13-18)10-12-21(24)27-20-14-19(26-22(25)15-20)11-9-16-5-2-1-3-6-16/h1-8,10,12-15H,9,11H2/b12-10+", "smiles": "Fc1cccc(\\C=C\\C(=O)OC2=CC(=O)OC(=C2)CCc3ccccc3)c1"}, {"compound_id": 3441717, "pref_name": "(1R,3S,5S,5AS,7S,9R,9AS,9BR)-1,3,5-TRIMETHOXY-7,9A-DIMETHYL-6-METHYLENE-1,3,5,5A,6,7,8,9,9A,9B-DECAHYDRONAPHTHO[2,1-C]FURAN-9-OL", "inchikey": "WWKLNYZIVVPDBN-JOLFBPBZSA-N", "inchi": "InChI=1S/C18H28O5/c1-9-7-13(19)18(3)14(10(9)2)12(20-4)8-11-15(18)17(22-6)23-16(11)21-5/h8-9,12-17,19H,2,7H2,1,3-6H3/t9-,12-,13+,14+,15+,16-,17+,18-/m0/s1", "smiles": "CO[C@@H]1O[C@H](OC)C2=C[C@H](OC)[C@H]3C(=C)[C@@H](C)C[C@@H](O)[C@]3(C)[C@@H]12"}, {"compound_id": 3238108, "pref_name": "PROPACETAMOL", "inchikey": "QTGAJCQTLIRCFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)", "smiles": "CCN(CC)CC(=O)OC1=CC=C(C=C1)NC(=O)C"}, {"compound_id": 3447263, "pref_name": "(3AS,6S,6AS,7S,8S,9R,10'S)-6,9-DIHYDROXY-7,8-DIMETHYL-7-(2-(TETRAHYDROFURAN-3-YL)ETHYL)OCTAHYDRO-1H-NAPHTHO[1-C]FURAN-3(3AH)-ONE", "inchikey": "GOMXXHNZEQAZQB-LIYVMOHUSA-N", "inchi": "InChI=1S/C20H32O5/c1-12-16(22)9-20-11-25-18(23)14(20)3-4-15(21)17(20)19(12,2)7-5-13-6-8-24-10-13/h12-17,21-22H,3-11H2,1-2H3/t12-,13?,14-,15+,16-,17+,19+,20-/m1/s1", "smiles": "C[C@@H]1[C@H](O)C[C@@]23COC(=O)[C@H]2CC[C@H](O)[C@H]3[C@@]1(C)CCC4CCOC4"}, {"compound_id": 3250412, "pref_name": "ETOPRINDOLE", "inchikey": "QNXCJTHQIILKKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O/c1-4-14(16-19)13-11-18(10-9-17(2)3)15-8-6-5-7-12(13)15/h5-8,11,14H,4,9-10H2,1-3H3", "smiles": "CC/C(=N/O)c1cn(CCN(C)C)c2ccccc12"}, {"compound_id": 3217706, "pref_name": "OMIDOLINE", "inchikey": "OSRMGAHKSUHZOH-UHFFFAOYSA-N", "inchi": "InChI=1/C22H27N3O2/c1-24-21(19-7-3-4-8-20(19)22(24)26)23-17-9-11-18(12-10-17)27-16-15-25-13-5-2-6-14-25/h3-4,7-12,21,23H,2,5-6,13-16H2,1H3", "smiles": "O=C1C=2C=CC=CC2C(NC3=CC=C(OCCN4CCCCC4)C=C3)N1C"}, {"compound_id": 3207383, "pref_name": "9-BROMO-3-(2-BROMOACETYL)-10,11-DIHYDRO-5H-DIBENZO[C,G]CHROMEN-8(9H)-ONE", "inchikey": "NVSLOKHCHIFJDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14Br2O3/c20-8-17(22)11-1-3-13-12(5-11)9-24-18-7-14-10(6-15(13)18)2-4-16(21)19(14)23/h1,3,5-7,16H,2,4,8-9H2", "smiles": "BrCC(=O)c1ccc-2c(COc3cc4C(=O)C(Br)CCc4cc-23)c1"}, {"compound_id": 3442824, "pref_name": "4-ACETYL-2-(4'-CHLORO)PHENYL-5-METHYL-1-VINYL-2,3-DIHYDRO-1H-1,2,3-TRIAZOLE", "inchikey": "JBJGRDGKBNWBKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClN3O/c1-4-16-9(2)13(10(3)18)15-17(16)12-7-5-11(14)6-8-12/h4-8,15H,1H2,2-3H3", "smiles": "CC(=O)C1=C(C)N(C=C)N(N1)c2ccc(Cl)cc2"}, {"compound_id": 3252537, "pref_name": "1-CHLORO-2-FLUORO-4-NITROBENZENE", "inchikey": "CSSSAKOGRYYMSA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3ClFNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H", "smiles": "O=[N+]([O-])C1=CC=C(Cl)C(F)=C1"}, {"compound_id": 3232179, "pref_name": "3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPYL NONAN-1-OATE", "inchikey": "URGQBRTWLCYCMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O5/c1-2-3-4-5-6-7-8-13(18)19-12-14(9-15,10-16)11-17/h15-17H,2-12H2,1H3", "smiles": "CCCCCCCCC(=O)OCC(CO)(CO)CO"}, {"compound_id": 3199382, "pref_name": "2-PHENYL ETHYL CYANOACRYLATE_X000D_2-PHENYLETHYL 2-CYANOPROP-2-ENOATE", "inchikey": "LTYWEEUBKYARKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-10(9-13)12(14)15-8-7-11-5-3-2-4-6-11/h2-6H,1,7-8H2", "smiles": "C=C(C#N)C(=O)OCCc1ccccc1"}, {"compound_id": 3216216, "pref_name": "POTASSIUM (HYDROXYMETHYL)METHYLDITHIOCARBAMATE", "inchikey": "QDESFMLRHRZCSV-UHFFFAOYSA-M", "inchi": "InChI=1/C3H7NOS2.K/c1-4(2-5)3(6)7;/h5H,2H2,1H3,(H,6,7);/q;+1/p-1", "smiles": "[K+].S=C([S-])N(C)CO"}, {"compound_id": 3452609, "pref_name": "5-CHLORO-2-[2-METHYL-4-(5-METHYL-2-OXO-1,2-DIHYDROINDOL-3-YLIDENEAMINO)-PHENYL]-ISOINDOLE-1,3-DIONE", "inchikey": "ALFXAAJLEGZPJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16ClN3O3/c1-12-3-7-19-18(9-12)21(22(29)27-19)26-15-5-8-20(13(2)10-15)28-23(30)16-6-4-14(25)11-17(16)24(28)31/h3-11H,1-2H3,(H,26,27,29)", "smiles": "Cc1ccc2NC(=O)\\C(=N/c3ccc(N4C(=O)c5ccc(Cl)cc5C4=O)c(C)c3)\\c2c1"}, {"compound_id": 3244944, "pref_name": "4-[2-(METHYLTHIO)ETHYL]OXAZOLIDINE-2,5-DIONE", "inchikey": "HIHFRAZOZMTUMG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9NO3S/c1-11-3-2-4-5(8)10-6(9)7-4/h4H,2-3H2,1H3,(H,7,9)", "smiles": "O=C1OC(=O)C(N1)CCSC"}, {"compound_id": 3239483, "pref_name": "4,4-DIHYDROXYBUTYRALDEHYDE", "inchikey": "HGKJJMZJPGAWPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h3-4,6-7H,1-2H2", "smiles": "OC(O)CCC=O"}, {"compound_id": 3260473, "pref_name": "MEPIROXOL", "inchikey": "LQYJAVWWKTWWKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8NO2/c8-5-6-2-1-3-7(9)4-6/h1,3-4,8H,2,5H2", "smiles": "OCC1=C[NH++]([O-])C=C[CH-]1"}, {"compound_id": 3259062, "pref_name": "CYCLOSULFAMURON", "inchikey": "OFSLKOLYLQSJPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O6S/c1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(25,26)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20,22,24)", "smiles": "COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)NC2=CC=CC=C2C(=O)C3CC3)OC"}, {"compound_id": 3443725, "pref_name": "METHYL 2,6,6-TRIMETHYL-5-OXO-4-(2,6-DIFLOUROPHENYL)1,4,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "NSWPNAYGVIRANK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F2NO3/c1-10-14(19(25)26-4)17(15-11(21)6-5-7-12(15)22)16-13(23-10)8-9-20(2,3)18(16)24/h5-7,17,23H,8-9H2,1-4H3", "smiles": "COC(=O)C1=C(C)NC2=C(C1c3c(F)cccc3F)C(=O)C(C)(C)CC2"}, {"compound_id": 3454892, "pref_name": "PENTYL 3-(2,5-DIMETHYLPHENYLCARBAMOYL)-5,6-DIMETHYLPYRAZINE-2-CARBOXYLATE", "inchikey": "RYDFYLZRPMLZSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O3/c1-6-7-8-11-27-21(26)19-18(22-15(4)16(5)23-19)20(25)24-17-12-13(2)9-10-14(17)3/h9-10,12H,6-8,11H2,1-5H3,(H,24,25)", "smiles": "CCCCCOC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3218372, "pref_name": "BUDRALAZINE", "inchikey": "ZEIDWBCHBLXKBJ-FBMGVBCBSA-N", "inchi": "InChI=1S/C14H16N4/c1-10(2)8-11(3)16-18-14-13-7-5-4-6-12(13)9-15-17-14/h4-9,11H,1-3H3/b18-16+", "smiles": "[H+].[Cl-].CC(C)=CC(/C)=N/Nc1nncc2ccccc12"}, {"compound_id": 3239935, "pref_name": "SODIUM (R)-[(3-ETHOXY-1-METHYL-3-OXOPROP-1-ENYL)AMINO]PHENYLACETATE", "inchikey": "BKGQOIIXRWMLPJ-BTQNPOSSSA-M", "inchi": "InChI=1/C14H17NO4.Na/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-9,13,15H,3H2,1-2H3,(H,17,18);/q;+1/p-1", "smiles": "[Na+].CCOC(=O)C=C(C)N[C@@H](C([O-])=O)c1ccccc1"}, {"compound_id": 3205737, "pref_name": "2,5,8,11,14,17,20,23,26,29,32-UNDECAOXATETRATRIACONTAN-34-OL", "inchikey": "VWDQSWKLHABGKL-UHFFFAOYSA-N", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3201892, "pref_name": "4,6-BIS(ISOPROPYL)-3,3-DIMETHYLINDAN-5-OL", "inchikey": "UYWDZENSLVNYKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O/c1-10(2)13-9-12-7-8-17(5,6)15(12)14(11(3)4)16(13)18/h9-11,18H,7-8H2,1-6H3", "smiles": "CC(C)c1cc2c(c(C(C)C)c1O)C(C)(C)CC2"}, {"compound_id": 3217412, "pref_name": "3-AMINOMETHYL-3,5,5-TRIMETHYLCYCLOHEXAN-1-OL", "inchikey": "YFEAYNIMJBHJCM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21NO/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8,12H,4-7,11H2,1-3H3", "smiles": "OC1CC(C)(C)CC(C)(CN)C1"}, {"compound_id": 3439967, "pref_name": "4-BUTYL-1-(3-NITROPHENYL)[1,2,4]TRIAZOLO[4,3-A]QUINAZOLIN-5(4H)-ONE", "inchikey": "RFSSSKHJVKTIHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O3/c1-2-3-11-22-18(25)15-9-4-5-10-16(15)23-17(20-21-19(22)23)13-7-6-8-14(12-13)24(26)27/h4-10,12H,2-3,11H2,1H3", "smiles": "CCCCN1C(=O)c2ccccc2n3c1nnc3c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3218119, "pref_name": "3,9-BIS(2,6-DI-TERT-BUTYL-4-METHYLPHENOXY)-1,5,8,10-TETRAOXA-3,9-DIPHOSPHASPIRO[5.5]UNDECANE", "inchikey": "SSADPHQCUURWSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H54O6P2/c1-23-15-25(31(3,4)5)29(26(16-23)32(6,7)8)40-42-36-19-35(20-37-42)21-38-43(39-22-35)41-30-27(33(9,10)11)17-24(2)18-28(30)34(12,13)14/h15-18H,19-22H2,1-14H3", "smiles": "Cc1cc(c(OP2OCC3(CO2)COP(Oc2c(cc(C)cc2C(C)(C)C)C(C)(C)C)OC3)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3213181, "pref_name": "4,4'-BIS(3-PHENYLUREIDO)-2,2'-STILBENEDISULPHONIC ACID", "inchikey": "SEXWRZHFWPOWFA-VAWYXSNFSA-N", "inchi": "InChI=1/C28H24N4O8S2/c33-27(29-21-7-3-1-4-8-21)31-23-15-13-19(25(17-23)41(35,36)37)11-12-20-14-16-24(18-26(20)42(38,39)40)32-28(34)30-22-9-5-2-6-10-22/h1-18H,(H2,29,31,33)(H2,30,32,34)(H,35,36,37)(H,38,39,40)", "smiles": "OS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)ccc1C=Cc3ccc(NC(=O)Nc4ccccc4)cc3S(=O)(=O)O"}, {"compound_id": 3253812, "pref_name": "5-HYDROXY-PAEONOL", "inchikey": "TXBDGLVJCSOBLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-5(10)6-3-8(12)9(13-2)4-7(6)11/h3-4,11-12H,1-2H3", "smiles": "CC(=O)c1cc(c(cc1O)OC)O"}, {"compound_id": 3438874, "pref_name": "8-METHYL-4-[5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)[1,2,4]TRIAZOLO[4,3-A]QUINOAXALINE-1-AMINE", "inchikey": "BJEASXPLCSRDAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N8OS/c1-9-4-5-11-12(7-9)25-13(21-23-16(25)18)15(20-11)27-17-24-22-14(26-17)10-3-2-6-19-8-10/h2-8H,1H3,(H2,18,23)", "smiles": "Cc1ccc2nc(Sc3oc(nn3)c4cccnc4)c5nnc(N)n5c2c1"}, {"compound_id": 3440184, "pref_name": "METHYL N-(3-(2,6-DIFLUOROBENZOYL)-1-(4-FLUOROPHENYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "QNIBDIMAAVRUGH-BHGWPJFGSA-N", "inchi": "InChI=1S/C19H17F3N4O4S2/c1-11(31-3)24-30-19(29)25(2)32-26(13-9-7-12(20)8-10-13)18(28)23-17(27)16-14(21)5-4-6-15(16)22/h4-10H,1-3H3,(H,23,27,28)/b24-11+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(F)cc2)\\C"}, {"compound_id": 2321888, "pref_name": "RG-4733", "inchikey": "OJPLJFIFUQPSJR-INIZCTEOSA-N", "inchi": "InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1", "smiles": "CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21"}, {"compound_id": 3457586, "pref_name": "PHENYL 3-BENZYL-4-HYDROXY-1-NAPHTHOATE", "inchikey": "JGSJAWAKKHWOKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18O3/c25-23-18(15-17-9-3-1-4-10-17)16-22(20-13-7-8-14-21(20)23)24(26)27-19-11-5-2-6-12-19/h1-14,16,25H,15H2", "smiles": "Oc1c(Cc2ccccc2)cc(C(=O)Oc3ccccc3)c4ccccc14"}, {"compound_id": 3453653, "pref_name": "ISOBUTYL CINNAMATE", "inchikey": "IQZUZPKOFSOVET-CMDGGOBGSA-N", "inchi": "InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+", "smiles": "CC(C)COC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3434040, "pref_name": "METHYL 7-(2,4-DICHLOROBENZOYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "LXYVZNWOUIGKKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12Cl2N2O3/c1-28-21(27)14-3-2-4-17-19(14)25-16-8-5-11(9-18(16)24-17)20(26)13-7-6-12(22)10-15(13)23/h2-10H,1H3", "smiles": "COC(=O)c1cccc2nc3cc(ccc3nc12)C(=O)c4ccc(Cl)cc4Cl"}, {"compound_id": 3429270, "pref_name": "N'-(2-HYDROXYBENZYLIDENE)-4-CHLOROBENZOHYDRAZIDE ", "inchikey": "OPSHLMMLTBIYMH-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H11ClN2O2/c15-12-7-5-10(6-8-12)14(19)17-16-9-11-3-1-2-4-13(11)18/h1-9,18H,(H,17,19)/b16-9+", "smiles": "Oc1ccccc1\\C=N\\NC(=O)c2ccc(Cl)cc2"}, {"compound_id": 3241054, "pref_name": "PROQUAZONE", "inchikey": "JTIGKVIOEQASGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3", "smiles": "CC(C)n1c(=O)nc(c2ccccc2)c2c1cc(C)cc2"}, {"compound_id": 3444224, "pref_name": "(S)-TERT-BUTYL 1-OXO-3-PHENYL-1-(THIAZOL-2-YLAMINO)PROPAN-2-YLCARBAMATE", "inchikey": "MBKBIISRDRQLKA-ZDUSSCGKSA-N", "inchi": "InChI=1S/C17H21N3O3S/c1-17(2,3)23-16(22)19-13(11-12-7-5-4-6-8-12)14(21)20-15-18-9-10-24-15/h4-10,13H,11H2,1-3H3,(H,19,22)(H,18,20,21)/t13-/m0/s1", "smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc2nccs2"}, {"compound_id": 3226587, "pref_name": "1-PIPERIDINECARBOXAMIDE, 4,4'-(1,3-PROPANEDIYL)BIS-", "inchikey": "CCWJQXMSRPVJPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28N4O2/c16-14(20)18-8-4-12(5-9-18)2-1-3-13-6-10-19(11-7-13)15(17)21/h12-13H,1-11H2,(H2,16,20)(H2,17,21)", "smiles": "NC(=O)N1CCC(CCCC2CCN(CC2)C(=O)N)CC1"}, {"compound_id": 3443875, "pref_name": "6-(4-AMINO-1-(3-(2-HYDROXYPHENYL)-3-OXOPROPYL)-5-THIOXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)-9-FLUORO-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-2H-[1,4]OXAZINO[2,3,4-IJ]QUINOLIN-7(3H)-ONE", "inchikey": "CDVIHKKUUXDOJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30FN7O4S/c1-16-15-40-26-23-18(13-20(29)24(26)33-11-9-32(2)10-12-33)25(39)19(14-34(16)23)27-31-35(28(41)36(27)30)8-7-22(38)17-5-3-4-6-21(17)37/h3-6,13-14,16,37H,7-12,15,30H2,1-2H3", "smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C5=NN(CCC(=O)c6ccccc6O)C(=S)N5N"}, {"compound_id": 3452770, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-CINNAMAMIDOPROPANETHIOATE", "inchikey": "MGNXRLCWBSXQKG-ARDSCDRSSA-N", "inchi": "InChI=1S/C27H27NO2S/c1-20(19-23-13-16-25(17-14-23)24-11-7-4-8-12-24)31-27(30)21(2)28-26(29)18-15-22-9-5-3-6-10-22/h3-18,20-21H,19H2,1-2H3,(H,28,29)/b18-15+/t20-,21+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)\\C=C\\c3ccccc3"}, {"compound_id": 3215232, "pref_name": "DEXIVACAINE", "inchikey": "INWLQCZOYSRPNW-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1", "smiles": "Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C"}, {"compound_id": 3251396, "pref_name": "1-BUTANESULFONIC ACID, 4-[(4-AMINO-3-METHYLPHENYL)(1-METHYLETHYL)AMINO]-", "inchikey": "HZRWZAHROYMMFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N2O3S/c1-11(2)16(8-4-5-9-20(17,18)19)13-6-7-14(15)12(3)10-13/h6-7,10-11H,4-5,8-9,15H2,1-3H3,(H,17,18,19)", "smiles": "CC(C)N(CCCCS(=O)(=O)O)c1cc(C)c(N)cc1"}, {"compound_id": 3244505, "pref_name": "2,4-DIMETHYLPENTA-2,3-DIENE", "inchikey": "DZSNJASVIURWOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12/c1-6(2)5-7(3)4/h1-4H3", "smiles": "CC(=C=C(C)C)C"}, {"compound_id": 2127149, "pref_name": "LASOFOXIFENE", "inchikey": "GXESHMAMLJKROZ-IAPPQJPRSA-N", "inchi": "InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1", "smiles": "Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1"}, {"compound_id": 3236512, "pref_name": "N-4-AMINOBENZOYL-L-GLUTAMIC ACID", "inchikey": "GADGMZDHLQLZRI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)", "smiles": "O=C(O)CCC(NC(=O)C1=CC=C(N)C=C1)C(=O)O"}, {"compound_id": 3249456, "pref_name": "5,6,7,8-TETRAHYDRO-8-HYDROXY-2-QUINOLONE", "inchikey": "NDPAAAKJGKXFDR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h4-5,7,11H,1-3H2,(H,10,12)", "smiles": "O=C1C=CC2=C(N1)C(O)CCC2"}, {"compound_id": 3261964, "pref_name": "ETHYL 2,4,5-TRICHLOROPHENOXYACETATE", "inchikey": "LVNNFHCEDQSWSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl3O3/c1-2-15-10(14)5-16-9-4-7(12)6(11)3-8(9)13/h3-4H,2,5H2,1H3", "smiles": "CCOC(=O)COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3435591, "pref_name": "(E)-2-(2-((3-(4-TERT-BUTYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "MYJVLXAPWSPBGW-BYNJWEBRSA-N", "inchi": "InChI=1S/C26H32N4O3/c1-17-22(18-12-14-20(15-13-18)26(2,3)4)28-30(6)25(17)33-16-19-10-8-9-11-21(19)23(29-32-7)24(31)27-5/h8-15H,16H2,1-7H3,(H,27,31)/b29-23+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(C)c(nn2C)c3ccc(cc3)C(C)(C)C"}, {"compound_id": 3206601, "pref_name": "THIOPHENE-3-METHANOL", "inchikey": "BOWIFWCBNWWZOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6OS/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2", "smiles": "OCc1cscc1"}, {"compound_id": 3210933, "pref_name": "DODEC-2-ENOIC ACID", "inchikey": "PAWGRNGPMLVJQH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)", "smiles": "O=C(O)C=CCCCCCCCCC"}, {"compound_id": 3216042, "pref_name": "URIDYLYL(3'<U+2192>5')ADENOSINE", "inchikey": "SWTWQWKNQDDGCS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-12(30)11(29)8(37-17)4-35-39(33,34)38-14-7(3-27)36-18(13(14)31)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)", "smiles": "O=C1C=CN(C(=O)N1)C2OC(CO)C(OP(=O)(O)OCC3OC(N4C=NC=5C(=NC=NC54)N)C(O)C3O)C2O"}, {"compound_id": 3230691, "pref_name": "3,5-BIS(1,1-DIMETHYLETHYL)-N,N-DIETHYLANILINE", "inchikey": "HERJOAJMXZQYDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31N/c1-9-19(10-2)16-12-14(17(3,4)5)11-15(13-16)18(6,7)8/h11-13H,9-10H2,1-8H3", "smiles": "CCN(CC)c1cc(cc(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3214581, "pref_name": "1-AMINO-2-BROMO-4-((3-(DIMETHYLAMINO)PROPYL)AMINO)ANTHRAQUINONE", "inchikey": "PYNSDZJYUOHMQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20BrN3O2/c1-23(2)9-5-8-22-14-10-13(20)17(21)16-15(14)18(24)11-6-3-4-7-12(11)19(16)25/h3-4,6-7,10,22H,5,8-9,21H2,1-2H3", "smiles": "CN(C)CCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(Br)c1"}, {"compound_id": 3442262, "pref_name": "3-(4-CHLORO-5-ETHOXY-2-FLUOROPHENYL)-7-METHYL-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(7H)-ONE", "inchikey": "QXVOFDNAORIDAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClFN5O2/c1-3-22-11-5-10(9(15)4-8(11)14)20-13(21)7-6-16-19(2)12(7)17-18-20/h4-6H,3H2,1-2H3", "smiles": "CCOc1cc(N2N=Nc3c(cnn3C)C2=O)c(F)cc1Cl"}, {"compound_id": 3258774, "pref_name": "CITRONELLYL CINNAMATE", "inchikey": "KMXKQELDKDGFRN-UHFFFAOYSA-N", "inchi": "InChI=1/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3", "smiles": "O=C(OCCC(C)CCC=C(C)C)C=CC=1C=CC=CC1"}, {"compound_id": 3214452, "pref_name": "(20R)-PREGN-5-ENE-3\u00df,20-DIOL", "inchikey": "QAAQQTDJEXMIMF-NFJVIFTASA-N", "inchi": "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,22-23H,5-12H2,1-3H3", "smiles": "OC1CC2=CCC3C(CCC4(C)C(CCC34)C(O)C)C2(C)CC1"}, {"compound_id": 3210275, "pref_name": "1-(1-CYCLOHEXENYL)-2-METHYLPROPAN-1-ONE", "inchikey": "CZUHTUVRLZFIGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-8(2)10(11)9-6-4-3-5-7-9/h6,8H,3-5,7H2,1-2H3", "smiles": "CC(C)C(=O)C1=CCCCC1"}, {"compound_id": 3432891, "pref_name": "4-(4-(DIMETHYLAMINO)BENZYLIDENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE ", "inchikey": "MIOPZSFSXPQPAW-KGENOOAVSA-N", "inchi": "InChI=1S/C20H22N4O/c1-15-19(21-14-16-10-12-17(13-11-16)22(2)3)20(25)24(23(15)4)18-8-6-5-7-9-18/h5-14H,1-4H3/b21-14+", "smiles": "CN(C)c1ccc(\\C=N\\C2=C(C)N(C)N(C2=O)c3ccccc3)cc1"}, {"compound_id": 3457110, "pref_name": "(5-(DIMETHYLAMINO)-1,3-DITHIAN-2-YL)(PHENYL)METHANONE", "inchikey": "UBDHLMBOCIFIGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NOS2/c1-14(2)11-8-16-13(17-9-11)12(15)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)C(=O)c2ccccc2"}, {"compound_id": 3207373, "pref_name": "N-(1,1-DIMETHYETHYL)-N-(4-ACETYLEBENZOYL)-3,5-DIMETHYLBENZOHYDRAZINE", "inchikey": "HBFBSZKRQXEISA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O3/c1-14-11-15(2)13-19(12-14)21(27)24(22(4,5)6)23-20(26)18-9-7-17(8-10-18)16(3)25/h7-13H,1-6H3,(H,23,26)", "smiles": "CC(=O)c1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C"}, {"compound_id": 3224202, "pref_name": "N-(TETRAHYDRO-2,6-DIOXO-2H-PYRAN-3-YL)PHTHALIMIDE", "inchikey": "ICDLEMPZXFCQEB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9NO5/c15-10-6-5-9(13(18)19-10)14-11(16)7-3-1-2-4-8(7)12(14)17/h1-4,9H,5-6H2", "smiles": "O=C1OC(=O)C(N2C(=O)C=3C=CC=CC3C2=O)CC1"}, {"compound_id": 3451269, "pref_name": "4-N-BUTYL-3,5-BIS(CARBOMETHOXY)-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE", "inchikey": "LKXRWIGZRIKEQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO4/c1-6-7-8-11-12(14(17)19-4)9(2)16-10(3)13(11)15(18)20-5/h11,16H,6-8H2,1-5H3", "smiles": "CCCCC1C(=C(C)NC(=C1C(=O)OC)C)C(=O)OC"}, {"compound_id": 3435465, "pref_name": "ETHYL 2-(6-(5,6-DICHLORO-1,3-DIOXOISOINDOLIN-2-YL)-7-FLUORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)PROPANOATE", "inchikey": "JVVJRXARNMQNOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15Cl2FN2O6/c1-3-31-21(30)9(2)25-16-7-15(14(24)6-17(16)32-8-18(25)27)26-19(28)10-4-12(22)13(23)5-11(10)20(26)29/h4-7,9H,3,8H2,1-2H3", "smiles": "CCOC(=O)C(C)N1C(=O)COc2cc(F)c(cc12)N3C(=O)c4cc(Cl)c(Cl)cc4C3=O"}, {"compound_id": 3438846, "pref_name": "4-[8-AMINO-9-(4-NITRO-PHENYL)-9H-4-OXA-1-THIA-3,5,7-TRIAZA-CYCLOPENTA[B]NAPHTHALEN-2-YLAMINO]-BENZENESULFONAMIDE", "inchikey": "FXLMCLAGYIDZAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N7O5S2/c21-17-15-14(10-1-5-12(6-2-10)27(28)29)16-19(32-18(15)24-9-23-17)26-20(33-16)25-11-3-7-13(8-4-11)34(22,30)31/h1-9,14H,(H,25,26)(H2,21,23,24)(H2,22,30,31)", "smiles": "Nc1ncnc2Oc3nc(Nc4ccc(cc4)S(=O)(=O)N)sc3C(c5ccc(cc5)[N+](=O)[O-])c12"}, {"compound_id": 3242245, "pref_name": "2-(N-METHYLPERFLUOROOCTANESULFONAMIDO)ACETIC ACID (MEFOSAA)", "inchikey": "QNDHIRFIMVNHBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31)", "smiles": "FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)N(C)CC(O)=O"}, {"compound_id": 3218139, "pref_name": "OLEYL 4-(DIMETHYLAMINO)BENZOATE", "inchikey": "ASPXCBNJTYMHMF-QXMHVHEDSA-N", "inchi": "InChI=1/C27H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-27(29)25-20-22-26(23-21-25)28(2)3/h11-12,20-23H,4-10,13-19,24H2,1-3H3", "smiles": "O=C(OCCCCCCCCC=CCCCCCCCC)C1=CC=C(C=C1)N(C)C"}, {"compound_id": 3252743, "pref_name": "6-[(3-ACETYL-2,4-DIHYDRO-1H-PYRROLO[2,3-B]INDOL-7-YL)OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "DHEUSGDHJNTOLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O8/c1-7(21)20-5-4-9-10-6-8(2-3-11(10)19-16(9)20)27-18-14(24)12(22)13(23)15(28-18)17(25)26/h2-3,6,12-15,18-19,22-24H,4-5H2,1H3,(H,25,26)", "smiles": "CC(=O)N1CCc2c3cc(ccc3[nH]c12)OC1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3434332, "pref_name": "1,1'-(PIPERAZINE-1,4-DIYLBIS(METHYLENE))BIS(4-(3,4-DIMETHYLBENZYLIDENEAMINO)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE)", "inchikey": "HAEKTSFAKPBOKN-SMXMXQJSSA-N", "inchi": "InChI=1S/C30H32F6N10S2/c1-19-5-7-23(13-21(19)3)15-37-45-25(29(31,32)33)39-43(27(45)47)17-41-9-11-42(12-10-41)18-44-28(48)46(26(40-44)30(34,35)36)38-16-24-8-6-20(2)22(4)14-24/h5-8,13-16H,9-12,17-18H2,1-4H3/b37-15+,38-16+", "smiles": "Cc1ccc(\\C=N\\N2C(=S)N(CN3CCN(CN4N=C(N(\\N=C\\c5ccc(C)c(C)c5)C4=S)C(F)(F)F)CC3)N=C2C(F)(F)F)cc1C"}, {"compound_id": 3238180, "pref_name": "N-ISOPROPYL-4-FORMYLBENZAMIDE", "inchikey": "OMFHZDXZIJJKFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-8(2)12-11(14)10-5-3-9(7-13)4-6-10/h3-8H,1-2H3,(H,12,14)", "smiles": "CC(C)NC(=O)c1ccc(C=O)cc1"}, {"compound_id": 3228069, "pref_name": "THIODICARBONIC ACID ((HO)C(O)SC(S)(OH)), 3-BUTYL 1-ETHYL ESTER", "inchikey": "VWEXJWYSWVQXBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3S2/c1-3-5-6-11-8(12)13-7(9)10-4-2/h3-6H2,1-2H3", "smiles": "CCCCOC(=S)SC(=O)OCC"}, {"compound_id": 3197742, "pref_name": "2-(((HEPTADECAFLUOROOCTYL)SULPHONYL)PROPYLAMINO)ETHYL METHACRYLATE", "inchikey": "XBWYIWRSPVIPCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F17NO4S/c1-4-5-35(6-7-39-9(36)8(2)3)40(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h2,4-7H2,1,3H3", "smiles": "C(OC(C(C)=C)=O)CN(CCC)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)F"}, {"compound_id": 3201607, "pref_name": "PHENOL, 4-(1,1-DIMETHYLETHYL)-, HYDROGEN PHOSPHATE", "inchikey": "NMZURFAPYNEBQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27O4P/c1-19(2,3)15-7-11-17(12-8-15)23-25(21,22)24-18-13-9-16(10-14-18)20(4,5)6/h7-14H,1-6H3,(H,21,22)", "smiles": "CC(C)(C)c1ccc(OP(O)(=O)Oc2ccc(cc2)C(C)(C)C)cc1"}, {"compound_id": 3459200, "pref_name": "1-THIOPHEN-2-YLMETHYL-PIPERAZINE-2,6-DIONE", "inchikey": "YXHIGZLFAAJESM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O2S/c12-8-4-10-5-9(13)11(8)6-7-2-1-3-14-7/h1-3,10H,4-6H2", "smiles": "O=C1CNCC(=O)N1Cc2cccs2"}, {"compound_id": 3212692, "pref_name": "DICHLOROIODOMETHANE", "inchikey": "HNLZCOJXSLDGKD-UHFFFAOYSA-N", "inchi": "InChI=1S/CHCl2I/c2-1(3)4/h1H", "smiles": "ClC(Cl)I"}, {"compound_id": 3432766, "pref_name": "N-((13AS,14S)-2,3,6,7-TETRAMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-YL)PIVALAMIDE", "inchikey": "ACSBLLJKGDAQPJ-KDYSTLNUSA-N", "inchi": "InChI=1S/C29H36N2O5/c1-29(2,3)28(32)30-27-21-9-8-10-31(21)15-20-18-13-24(35-6)22(33-4)11-16(18)17-12-23(34-5)25(36-7)14-19(17)26(20)27/h11-14,21,27H,8-10,15H2,1-7H3,(H,30,32)/t21-,27+/m0/s1", "smiles": "COc1cc2c3CN4CCC[C@H]4[C@@H](NC(=O)C(C)(C)C)c3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 3428145, "pref_name": "N-[5-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-METHANESULFONAMIDE ", "inchikey": "LKFPATSTESMUII-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O2S/c1-20(18,19)17-13-7-3-4-10-11(13)5-2-6-12(10)14-15-8-9-16-14/h3-4,7,12,17H,2,5-6,8-9H2,1H3,(H,15,16)", "smiles": "CS(=O)(=O)Nc1cccc2C(CCCc12)C3=NCCN3"}, {"compound_id": 3453955, "pref_name": "N-TERT-BUTYL-2-ETHOXY-N'-(4-ETHYLBENZOYL)BENZOHYDRAZIDE", "inchikey": "NPXDFDFFVQHAGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O3/c1-6-16-12-14-17(15-13-16)20(25)23-24(22(3,4)5)21(26)18-10-8-9-11-19(18)27-7-2/h8-15H,6-7H2,1-5H3,(H,23,25)", "smiles": "CCOc1ccccc1C(=O)N(NC(=O)c2ccc(CC)cc2)C(C)(C)C"}, {"compound_id": 3206671, "pref_name": "2-ETHYL-6-METHYLPYRIDINE", "inchikey": "SFSXNVBMAODLGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-3-8-6-4-5-7(2)9-8/h4-6H,3H2,1-2H3", "smiles": "CCc1nc(C)ccc1"}, {"compound_id": 3234011, "pref_name": "9-HYDROXYELLIPTICINE", "inchikey": "QZTWUDDGLIDXSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O/c1-9-14-8-18-6-5-12(14)10(2)17-16(9)13-7-11(20)3-4-15(13)19-17/h3-8,19-20H,1-2H3", "smiles": "[Cl-].Cc1c2ccncc2c(C)c2c1[nH]c1c2cc(O)cc1.[H+]"}, {"compound_id": 3248857, "pref_name": "1-METHYLISOQUINOLINE", "inchikey": "PBYMYAJONQZORL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-7H,1H3", "smiles": "N=1C=CC=2C=CC=CC2C1C"}, {"compound_id": 3443274, "pref_name": "1-CYCLOPROPYL-6-FLUORO-N'-(4-METHOXYBENZYLIDENE)-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "UKWYKCIFHGYQHN-FZKWRIDDSA-N", "inchi": "InChI=1S/C32H32FN5O4/c1-41-24-9-3-21(4-10-24)19-34-35-32(40)27-20-38(23-5-6-23)29-18-30(28(33)17-26(29)31(27)39)37-15-13-36(14-16-37)22-7-11-25(42-2)12-8-22/h3-4,7-12,17-20,23H,5-6,13-16H2,1-2H3,(H,35,40)/b34-19-", "smiles": "COc1ccc(\\C=N/NC(=O)C2=CN(C3CC3)c4cc(N5CCN(CC5)c6ccc(OC)cc6)c(F)cc4C2=O)cc1"}, {"compound_id": 3248112, "pref_name": "CHLOROTRIPROPYLSILANE", "inchikey": "ACTAPAGNZPZLEF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21ClSi/c1-4-7-11(10,8-5-2)9-6-3/h4-9H2,1-3H3", "smiles": "Cl[Si](CCC)(CCC)CCC"}, {"compound_id": 3426622, "pref_name": "SHIKONIN", "inchikey": "NEZONWMXZKDMKF-SNVBAGLBSA-N", "inchi": "InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1", "smiles": "CC(=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C"}, {"compound_id": 3239115, "pref_name": "2,2-DIMETHYLPROPANE-1,3-DIYL BIS(2-METHYLPROP-2-ENOATE)", "inchikey": "ULQMPOIOSDXIGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O4/c1-9(2)11(14)16-7-13(5,6)8-17-12(15)10(3)4/h1,3,7-8H2,2,4-6H3", "smiles": "CC(=C)C(=O)OCC(C)(C)COC(=O)C(=C)C"}, {"compound_id": 3207639, "pref_name": "N,N,3,5,5-PENTAMETHYLHEXANAMIDE", "inchikey": "DPBOCZZMRUVIDT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H23NO/c1-9(8-11(2,3)4)7-10(13)12(5)6/h9H,7-8H2,1-6H3", "smiles": "O=C(N(C)C)CC(C)CC(C)(C)C"}, {"compound_id": 3234505, "pref_name": "1,3-PROPANEDIAMINE, N-[3-(DECYLOXY)PROPYL]-, BRANCHED AND LINEAR", "inchikey": "YSMCUJMPCRLHOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H36N2O/c1-4-8-15(3)16(9-5-2)14-19-13-7-12-18-11-6-10-17/h15-16,18H,4-14,17H2,1-3H3", "smiles": "CCCC(C)C(CCC)COCCCNCCCN"}, {"compound_id": 3435365, "pref_name": "2-(3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPOXY)PHENYL DIMETHYLCARBAMATE", "inchikey": "DABFHCTVEBGRBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F3NO4/c1-23(2)18(24)27-17-7-4-3-6-16(17)26-13-5-12-25-15-10-8-14(9-11-15)19(20,21)22/h3-4,6-11H,5,12-13H2,1-2H3", "smiles": "CN(C)C(=O)Oc1ccccc1OCCCOc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3249459, "pref_name": "5-BENZYL-3,6-DIOXO-2-PIPERAZINE ACETIC ACID", "inchikey": "VNHJXYUDIBQDDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,19)(H,15,18)(H,16,17)", "smiles": "C1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CC(=O)O"}, {"compound_id": 3248140, "pref_name": "P-CHLOROTOLUENE-ALPHA-THIOL", "inchikey": "GKQXPTHQTXCXEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2", "smiles": "SCc1ccc(Cl)cc1"}, {"compound_id": 3212877, "pref_name": "2,6-DICHLOROBENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "SRGRGNRKFZLMBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2N2/c7-4-2-1-3-5(8)6(4)10-9/h1-3H/q+1", "smiles": "[B+3].[F-].[F-].[F-].[F-].Clc1cccc(Cl)c1[N+]#N"}, {"compound_id": 3223058, "pref_name": "N-(((1-OXOHEXADECYL)AMINO)METHYL)STEARAMIDE", "inchikey": "XONGEJJHXSSSEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H70N2O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-35(39)37-33-36-34(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-33H2,1-2H3,(H,36,38)(H,37,39)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3437057, "pref_name": "7H-3-ETHYL-6-PHENYL-7-PROPOXY-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "WLKYEDKHJJSJEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4OS/c1-3-10-20-14-13(11-8-6-5-7-9-11)18-19-12(4-2)16-17-15(19)21-14/h5-9,14H,3-4,10H2,1-2H3", "smiles": "CCCOC1Sc2nnc(CC)n2N=C1c3ccccc3"}, {"compound_id": 3241645, "pref_name": "ENISOPROST", "inchikey": "CIBHDGPIOICRGX-HPYBLCCDSA-N", "inchi": "InChI=1S/C22H36O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h6-7,10,12,17-18,20,24,26H,4-5,8-9,11,13-16H2,1-3H3/b7-6+,12-10+/t17-,18-,20-,22?/m1/s1", "smiles": "CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCC=CCCC(=O)OC"}, {"compound_id": 3229511, "pref_name": "BUTANEDIOIC ACID, ESTER WITH 2,2'-OXYBIS[ETHANOL]", "inchikey": "SJIWUNNSRFWATG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O6/c9-3-4-13-5-6-14-8(12)2-1-7(10)11/h9H,1-6H2,(H,10,11)", "smiles": "O=C(O)CCC(=O)OCCOCCO"}, {"compound_id": 3454715, "pref_name": "5,5-DIETHYL-2-(3-METHYL-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)THIAZOL-4(5H)-ONE", "inchikey": "MPJLKQJKNZEMNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O2S/c1-4-16(5-2)14(19)17-15(21-16)18-11(3)10-20-13-9-7-6-8-12(13)18/h6-9,11H,4-5,10H2,1-3H3", "smiles": "CCC1(CC)SC(=NC1=O)N2C(C)COc3ccccc23"}, {"compound_id": 3216591, "pref_name": "7-[4-(DIETHYLAMINO)-2-ETHOXYPHENYL]-7-(1-ETHYL-2-METHYL-1H-INDOL-3-YL)FURO[3,4-B]PYRIDIN-5(7H)-ONE", "inchikey": "RCVMSMLWRJESQC-UHFFFAOYSA-N", "inchi": "InChI=1/C30H33N3O3/c1-6-32(7-2)21-16-17-24(26(19-21)35-9-4)30(28-23(29(34)36-30)14-12-18-31-28)27-20(5)33(8-3)25-15-11-10-13-22(25)27/h10-19H,6-9H2,1-5H3", "smiles": "O=C1OC(C2=NC=CC=C12)(C3=CC=C(C=C3OCC)N(CC)CC)C=4C=5C=CC=CC5N(C4C)CC"}, {"compound_id": 3220356, "pref_name": "5-OXA-2-OCTYNE-1,7-DIOL", "inchikey": "GFDLMAQAFYECMB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h7-9H,4-6H2,1H3", "smiles": "OCC#CCOCC(O)C"}, {"compound_id": 3225105, "pref_name": "MORPHOLINE, 4-BENZOYL-", "inchikey": "FLCWYEUDIOQXEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12/h1-4,9H,5-8H2", "smiles": "O=Cc1ccc(cc1)N1CCOCC1"}, {"compound_id": 3448253, "pref_name": "METHYL 8-[1-NAPHTHALEN-2-YL-2-(1,2,4-TRIAZOL-1-YL)ETHOXY]OCTANATE", "inchikey": "GTYUCTSXZGENDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N3O3/c1-28-23(27)11-5-3-2-4-8-14-29-22(16-26-18-24-17-25-26)21-13-12-19-9-6-7-10-20(19)15-21/h6-7,9-10,12-13,15,17-18,22H,2-5,8,11,14,16H2,1H3", "smiles": "COC(=O)CCCCCCCOC(Cn1cncn1)c2ccc3ccccc3c2"}, {"compound_id": 3448967, "pref_name": "1-(2-CHLORO-4-THIAZOLYL)METHYL-2-NITROMETHYLENE-IMIDAZOLIDINE", "inchikey": "FMMRZIJJQZSWIW-QPJJXVBHSA-N", "inchi": "InChI=1S/C8H9ClN4O2S/c9-8-11-6(5-16-8)3-12-2-1-10-7(12)4-13(14)15/h4-5,10H,1-3H2/b7-4+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2csc(Cl)n2"}, {"compound_id": 3259906, "pref_name": "2-METHYL-2-OXAZOLINE", "inchikey": "GUXJXWKCUUWCLX-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3", "smiles": "N1=C(OCC1)C"}, {"compound_id": 3214643, "pref_name": "N-(2,10-DIHYDROXY-5,8-DIOXO-4-PROPAN-2-YL-3-OXA-6,9-DIAZATRICYCLO[7.3.0.02,6]DODECAN-4-YL)-7-METHYL-6,6A,8,9,10,10A-HEXAHYDRO-4H-INDOLO[4,3-FG]QUINOLINE-9-CARBOXAMIDE", "inchikey": "HOCPALPQPRWWDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H35N5O6/c1-14(2)27(26(37)32-13-23(35)33-21(7-8-22(33)34)28(32,38)39-27)30-25(36)16-9-18-17-5-4-6-19-24(17)15(11-29-19)10-20(18)31(3)12-16/h4-6,11,14,16,18,20-22,29,34,38H,7-10,12-13H2,1-3H3,(H,30,36)", "smiles": "CC(C)C1(C(=O)N2CC(=O)N3C(CCC3O)C2(O)O1)N=C(C1CC2c3cccc4c3c(CC2N(C)C1)c[nH]4)O"}, {"compound_id": 3211506, "pref_name": "ANISIL", "inchikey": "YNANGXWUZWWFKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)C(=O)C(=O)c1ccc(OC)cc1"}, {"compound_id": 3200358, "pref_name": "ETHYL PENTAFLUOROPROPIONYL ACETATE", "inchikey": "MWGSZQXKIYWSFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7F5O3/c1-2-15-5(14)3-4(13)6(8,9)7(10,11)12/h2-3H2,1H3", "smiles": "CCOC(=O)CC(=O)C(F)(F)C(F)(F)F"}, {"compound_id": 3226542, "pref_name": "JACOZINE", "inchikey": "XCEPKQNOWNOSFH-CGPXFRKCSA-N", "smiles": "C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC2=O)(C)O"}, {"compound_id": 3429872, "pref_name": "1-(3-HYDROXYPHENYL)-3-(4-(METHYLTHIO)PHENYL)PROP-2-EN-1-ONE ", "inchikey": "YZVOJJFYKRXHPP-JXMROGBWSA-N", "inchi": "InChI=1S/C16H14O2S/c1-19-15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(17)11-13/h2-11,17H,1H3/b10-7+", "smiles": "CSc1ccc(\\C=C\\C(=O)c2cccc(O)c2)cc1"}, {"compound_id": 3259697, "pref_name": "4,4'-(9H-FLUORENE-9,9-DIYL)DIPHENOL", "inchikey": "YWFPGFJLYRKYJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18O2/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-16,26-27H", "smiles": "Oc1ccc(cc1)C1(c2ccccc2-c2ccccc12)c1ccc(O)cc1"}, {"compound_id": 3238644, "pref_name": "LIGUSTILIDE", "inchikey": "WHNUXUAEXHHXPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-3-11(2)10-12(11)7-5-4-6-8(12)9(13)14-10/h4,6,8,10H,3,5,7H2,1-2H3", "smiles": "CCC1(C)C2OC(=O)C3C=CCCC123"}, {"compound_id": 3226221, "pref_name": "PYRENE-1-ALDEHYDE", "inchikey": "RCYFOPUXRMOLQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H", "smiles": "O=Cc1ccc2ccc3cccc4ccc1c2c34"}, {"compound_id": 3250105, "pref_name": "2,6-OCTADIENOIC ACID, 3,7-DIMETHYL-, 3-METHYLBUTYL ESTER, (2E)-", "inchikey": "UYYJNVGFCCTXSK-SDNWHVSQSA-N", "inchi": "InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)11-15(16)17-10-9-13(3)4/h7,11,13H,6,8-10H2,1-5H3/b14-11+", "smiles": "CC(C)CCOC(=O)/C=C(C)/CCC=C(C)C"}, {"compound_id": 3238953, "pref_name": "PROPYL 2-METHYLBUTYRATE", "inchikey": "TZFQMSDUSOTCJC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-4-6-10-8(9)7(3)5-2/h7H,4-6H2,1-3H3", "smiles": "O=C(OCCC)C(C)CC"}, {"compound_id": 3202461, "pref_name": "ALLYL 3-CHLORO-2-HYDROXYPROPYL ETHER", "inchikey": "DLVRPVNJFWEIFV-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H11ClO2/c1-2-3-9-5-6(8)4-7/h2,6,8H,1,3-5H2/t6-/m1/s1", "smiles": "OC(CCl)COCC=C"}, {"compound_id": 3450915, "pref_name": "4-(4'-METHOXYPHENYL)-6-(4''-METHYLPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "LYWHJBJIWRDEGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2OS/c1-12-3-5-13(6-4-12)16-11-17(20-18(22)19-16)14-7-9-15(21-2)10-8-14/h3-11,17H,1-2H3,(H2,19,20,22)", "smiles": "COc1ccc(cc1)C2NC(=S)NC(=C2)c3ccc(C)cc3"}, {"compound_id": 3218214, "pref_name": "NITRIC ACID, HEXYL ESTER", "inchikey": "AGDYNDJUZRMYRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO3/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3", "smiles": "CCCCCCO[N+](=O)[O-]"}, {"compound_id": 3431863, "pref_name": "N'-[(1E)-(5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE]-2-(1-NAPHTHYL)ACETOHYDRAZIDE ", "inchikey": "VLICUGZVUKTNHJ-MFKUBSTISA-N", "inchi": "InChI=1S/C23H19ClN4O/c1-16-21(23(24)28(27-16)19-11-3-2-4-12-19)15-25-26-22(29)14-18-10-7-9-17-8-5-6-13-20(17)18/h2-13,15H,14H2,1H3,(H,26,29)/b25-15+", "smiles": "Cc1nn(c(Cl)c1\\C=N\\NC(=O)Cc2cccc3ccccc23)c4ccccc4"}, {"compound_id": 3453544, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(PROPYLAMINO)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WVFZXDUXNRMGPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O/c1-4-10-19-13-8-6-12(7-9-13)11-20-17(23)16-15(18)14(5-2)21-22(16)3/h6-9,19H,4-5,10-11H2,1-3H3,(H,20,23)", "smiles": "CCCNc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1"}, {"compound_id": 3428281, "pref_name": "3-(1-HYDROXY-NAPHTHALEN-2-YL)-ACRYLIC ACID ETHYL ESTER ", "inchikey": "GKOQVDAGVTZSIE-MDZDMXLPSA-N", "inchi": "InChI=1S/C15H14O3/c1-2-18-14(16)10-9-12-8-7-11-5-3-4-6-13(11)15(12)17/h3-10,17H,2H2,1H3/b10-9+", "smiles": "CCOC(=O)\\C=C\\c1ccc2ccccc2c1O"}, {"compound_id": 3242832, "pref_name": "3-THIAZOLIDINEACETIC ACID, 5-[(3-ETHYL-2(3H)-BENZOTHIAZOLYLIDENE)ETHYLIDENE]-4-OXO-2-THIOXO-", "inchikey": "NVXMOCINNAPHSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O3S3/c1-2-17-10-5-3-4-6-11(10)23-13(17)8-7-12-15(21)18(9-14(19)20)16(22)24-12/h3-8H,2,9H2,1H3,(H,19,20)/b12-7-,13-8+", "smiles": "CCn1/c(=CC=C2/SC(=S)N(CC(=O)O)C2=O)/sc2ccccc12"}, {"compound_id": 3444348, "pref_name": "4-[5-(4-FLUORO-PHENYLAMINO)-[1,3,4]THIADIAZOL-2-YLSULFANYL]-BENZENESULFONAMIDE", "inchikey": "MSNVIQPZFVBJHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11FN4O2S3/c15-9-1-3-10(4-2-9)17-13-18-19-14(23-13)22-11-5-7-12(8-6-11)24(16,20)21/h1-8H,(H,17,18)(H2,16,20,21)", "smiles": "NS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(F)cc3)s2)cc1"}, {"compound_id": 3232140, "pref_name": "3-HYDROXY-N-(3-NITROPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "YZJSKRBKHCLMQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O4/c20-16-9-12-5-2-1-4-11(12)8-15(16)17(21)18-13-6-3-7-14(10-13)19(22)23/h1-10,20H,(H,18,21)", "smiles": "Oc1c(cc2ccccc2c1)C(=O)Nc1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3247917, "pref_name": "2-ETHOXY-5-(1-PROPENYL)PHENOL", "inchikey": "RADIRXJQODWKGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3", "smiles": "CCOc1ccc(cc1O)C=CC"}, {"compound_id": 3204932, "pref_name": "3-(19,20-DIHYDROXYTRIACONTYL)-5-METHYLFURAN-2(5H)-ONE", "inchikey": "KKUONIIRIFHWJC-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCC1=CC(OC1=O)C)O)O"}, {"compound_id": 3215778, "pref_name": "4,6,6-TRIMETHYLHEPTAN-2-OL", "inchikey": "FHQUDZUTAZYJRH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-8(6-9(2)11)7-10(3,4)5/h8-9,11H,6-7H2,1-5H3", "smiles": "OC(C)CC(C)CC(C)(C)C"}, {"compound_id": 2318802, "pref_name": "BUTENAFINE", "inchikey": "ABJKWBDEJIDSJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3", "smiles": "CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12"}, {"compound_id": 3247281, "pref_name": "SUBERYLGLYCINE", "inchikey": "HXATVKDSYDWTCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)", "smiles": "OC(=O)CCCCCCC(=O)NCC(O)=O"}, {"compound_id": 3198794, "pref_name": "7,9-DIMETHYLBENZ[C]ACRIDINE", "inchikey": "HEFJMRLDXHSXEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N/c1-12-7-10-18-17(11-12)13(2)15-9-8-14-5-3-4-6-16(14)19(15)20-18/h3-11H,1-2H3", "smiles": "Cc1ccc2nc3c4ccccc4ccc3c(C)c2c1"}, {"compound_id": 3460180, "pref_name": "N-(1-(2-CYANOETHYL)-4-PIPERIDINYL)PROPIONANILIDE", "inchikey": "AMBTUOJRPJZOOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O/c1-2-17(21)20(15-7-4-3-5-8-15)16-9-13-19(14-10-16)12-6-11-18/h3-5,7-8,16H,2,6,9-10,12-14H2,1H3", "smiles": "CCC(=O)N(C1CCN(CCC#N)CC1)c2ccccc2"}, {"compound_id": 3248774, "pref_name": "(3Z,5Z)-1,3,5-UNDECATRIENE", "inchikey": "JQQDKNVOSLONRS-CXHWBCNXSA-N", "inchi": "InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5-,11-9-", "smiles": "CCCCC/C=C/C=C/C=C"}, {"compound_id": 2128724, "pref_name": "ZEAXANTHIN", "inchikey": "JKQXZKUSFCKOGQ-QAYBQHTQSA-N", "inchi": "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1"}, {"compound_id": 3252209, "pref_name": "ERGOCORNININE", "inchikey": "UJYGDMFEEDNVBF-KMKPOGODSA-N", "inchi": "InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1", "smiles": "CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O"}, {"compound_id": 3249482, "pref_name": "ETHYL 3-[4-(DIETHYLAMINO)-2-ETHOXYPHENYL]-3-(1-ETHYL-2-METHYL-1H-INDOL-3-YL)-1,3-DIHYDRO-1-OXOISOBENZOFURAN-5-CARBOXYLATE", "inchikey": "YKKDHRLYLZJUEY-UHFFFAOYSA-N", "inchi": "InChI=1/C34H38N2O5/c1-7-35(8-2)24-17-19-27(30(21-24)39-10-4)34(31-22(6)36(9-3)29-15-13-12-14-26(29)31)28-20-23(32(37)40-11-5)16-18-25(28)33(38)41-34/h12-21H,7-11H2,1-6H3", "smiles": "O=C(OCC)C1=CC=C2C(=O)OC(C3=CC=C(C=C3OCC)N(CC)CC)(C2=C1)C=4C=5C=CC=CC5N(C4C)CC"}, {"compound_id": 3217965, "pref_name": "HEXYL ISOTHIOCYANATE", "inchikey": "WXYAXKKXIGHXDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3", "smiles": "CCCCCCN=C=S"}, {"compound_id": 3242476, "pref_name": "GLYOXAL TRIMERIC DIHYDRATE", "inchikey": "BDSPTFQIOAEIII-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H10O8/c7-1-2(8)12-6-5(11-1)13-3(9)4(10)14-6/h1-10H/t1-,2+,3+,4-,5+,6-", "smiles": "OC1OC2OC(O)C(O)OC2OC1O"}, {"compound_id": 3243599, "pref_name": "1,3-DICHLORO-3-METHYLBUTANE", "inchikey": "QGCOTJZDMVMLRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10Cl2/c1-5(2,7)3-4-6/h3-4H2,1-2H3", "smiles": "CC(C)(Cl)CCCl"}, {"compound_id": 3211456, "pref_name": "9H-CARBAZOLE-3-CARBOXYLIC ACID, 2-HYDROXY-", "inchikey": "JSCNDCWUFHAJQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO3/c15-12-6-11-8(5-9(12)13(16)17)7-3-1-2-4-10(7)14-11/h1-6,14-15H,(H,16,17)", "smiles": "OC(=O)c1c(O)cc2[nH]c3c(cccc3)c2c1"}, {"compound_id": 3243975, "pref_name": "2,2',3,3',4,4',5,6,6'-NONABROMODIPHENYL ETHER (BDE 207)", "inchikey": "IEEVDIAVLGLVOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HBr9O/c13-2-1-3(14)11(8(19)4(2)15)22-12-9(20)6(17)5(16)7(18)10(12)21/h1H", "smiles": "BrC1=CC(Br)=C(Br)C(Br)=C1OC1=C(Br)C(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3446469, "pref_name": "2-(3'-ETHOXY-3-FLUOROBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "KQEDVMAOFHJZAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FN2O3/c1-2-26-15-6-3-5-13(11-15)14-8-9-18(17(21)12-14)23-19-16(20(24)25)7-4-10-22-19/h3-12H,2H2,1H3,(H,22,23)(H,24,25)", "smiles": "CCOc1cccc(c1)c2ccc(Nc3ncccc3C(=O)O)c(F)c2"}, {"compound_id": 3427189, "pref_name": "5-(4-(3-(4-PHENOXY-2-PROPYLPHENOXY)PROPOXY)PHENYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "LOLZZGVVIXBCSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27NO5S/c1-2-7-20-18-23(33-22-8-4-3-5-9-22)14-15-24(20)32-17-6-16-31-21-12-10-19(11-13-21)25-26(29)28-27(30)34-25/h3-5,8-15,18,25H,2,6-7,16-17H2,1H3,(H,28,29,30)", "smiles": "CCCc1cc(Oc2ccccc2)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 3210220, "pref_name": "2-AMINO-1,3,4-OCTADECANETRIOL", "inchikey": "AERBNCYCJBRYDG-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCC(C(C(CO)N)O)O"}, {"compound_id": 3219881, "pref_name": "1,2,3-BUTANETRIONE, 1-PHENYL-, 2-OXIME", "inchikey": "JVPIIQSFMRUIAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3/c1-7(12)9(11-14)10(13)8-5-3-2-4-6-8/h2-6,14H,1H3/b11-9+", "smiles": "CC(=O)/C(=NO)/C(=O)c1ccccc1"}, {"compound_id": 3430916, "pref_name": "N-(4-PHENYLTHIAZOL-2-YL)ISONICOTINAMIDE ", "inchikey": "PUUUVNHZQJNJSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3OS/c19-14(12-6-8-16-9-7-12)18-15-17-13(10-20-15)11-4-2-1-3-5-11/h1-10H,(H,17,18,19)", "smiles": "O=C(Nc1nc(cs1)c2ccccc2)c3ccncc3"}, {"compound_id": 3236039, "pref_name": "ISOBORNYL 2-METHYLBUTYRATE", "inchikey": "CEVCMCWHMHJEQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O2/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3", "smiles": "CC(CC)C(=O)OC1CC2CCC1(C)C2(C)C"}, {"compound_id": 3195781, "pref_name": "BENZENEDIAZONIUM, 4-METHYL-2-NITRO-", "inchikey": "OAZDQIRBVZYONU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N3O2/c1-5-2-3-6(9-8)7(4-5)10(11)12/h2-4H,1H3/q+1", "smiles": "Cc1cc(c(cc1)[N+]#N)[N+](=O)[O-]"}, {"compound_id": 3198537, "pref_name": "HEPTANOPHENONE", "inchikey": "UXMQORVHJMUQFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3", "smiles": "CCCCCCC(=O)C1=CC=CC=C1"}, {"compound_id": 3451414, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-[(5-NITRO-2-FURYL)METHYLENE]PROPANEHYDRAZIDE", "inchikey": "PPEWAWKYMKNUHU-WSDLNYQXSA-N", "inchi": "InChI=1S/C20H16FN3O4/c1-13(20(25)23-22-12-16-8-10-19(28-16)24(26)27)15-7-9-17(18(21)11-15)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,25)/b22-12+", "smiles": "CC(C(=O)N\\N=C\\c1oc(cc1)[N+](=O)[O-])c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3429027, "pref_name": "2-[4-(4-AMINO-5-PHENYL-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-BENZYLAMINO]-ETHANOL ", "inchikey": "WGNQPAWFLWLKBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N5O/c22-20-19-18(16-4-2-1-3-5-16)13-26(21(19)25-14-24-20)17-8-6-15(7-9-17)12-23-10-11-27/h1-9,13-14,23,27H,10-12H2,(H2,22,24,25)", "smiles": "Nc1ncnc2c1c(cn2c3ccc(CNCCO)cc3)c4ccccc4"}, {"compound_id": 3443417, "pref_name": "3-(2-NITROPHENYL)-4H-INDENO[1,2-C][1,2]ISOXAZOL-4-ONE", "inchikey": "UJSCWIJJKUZAHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8N2O4/c19-15-10-6-2-1-5-9(10)14-13(15)16(22-17-14)11-7-3-4-8-12(11)18(20)21/h1-8H", "smiles": "[O-][N+](=O)c1ccccc1c2onc3c4ccccc4C(=O)c23"}, {"compound_id": 3245732, "pref_name": "BENZENE-1,2,4,5-TETRAYLTETRAAMINE TETRAHYDROCHLORIDE", "inchikey": "BZDGCIJWPWHAOF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10N4.4ClH/c7-3-1-4(8)6(10)2-5(3)9;;;;/h1-2H,7-10H2;4*1H", "smiles": "Cl.Cl.Cl.Cl.NC=1C=C(N)C(N)=CC1N"}, {"compound_id": 3256741, "pref_name": "QUINOLINE, 6-BROMO-", "inchikey": "IFIHYLCUKYCKRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6BrN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H", "smiles": "Brc1cc2cccnc2cc1"}, {"compound_id": 3207403, "pref_name": "PURINE, 6-IODO-", "inchikey": "NIBFSSALYRLHPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3IN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)", "smiles": "Ic1ncnc2c1[nH]cn2"}, {"compound_id": 3435816, "pref_name": "3-(2,4-DIMETHOXY-PHENYL)-5-(4-ETHOXY-3-METHOXY-BENZYL)-4,5-DIHYDRO-ISOXAZOLE", "inchikey": "SMZAMPMSBLUVOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO5/c1-5-26-19-9-6-14(11-21(19)25-4)10-16-12-18(22-27-16)17-8-7-15(23-2)13-20(17)24-3/h6-9,11,13,16H,5,10,12H2,1-4H3", "smiles": "CCOc1ccc(CC2CC(=NO2)c3ccc(OC)cc3OC)cc1OC"}, {"compound_id": 3262072, "pref_name": "METHOXYETHYLMERCURY 2- CHLORIDE", "inchikey": "CKSCFUVWUMLXTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5.CH3O.Hg/c2*1-2;/h1H2,2H3;1H3;/q;-1;+1", "smiles": "CC[Hg]OC"}, {"compound_id": 3201348, "pref_name": "2-[4-[3-(PROPAN-2-YLAMINO)-2-SULFOOXYPROPOXY]PHENYL]ACETIC ACID  (ATENOLOL MET 16 - 347)", "inchikey": "XQQBBJZVVIQIHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO7S/c1-10(2)15-8-13(22-23(18,19)20)9-21-12-5-3-11(4-6-12)7-14(16)17/h3-6,10,13,15H,7-9H2,1-2H3,(H,16,17)(H,18,19,20)", "smiles": "O(c1ccc(CC(O)=O)cc1)CC(CNC(C)C)OS(=O)(O)=O"}, {"compound_id": 3439242, "pref_name": "1-(4-AMINOSULFONYLPHENYL)-3-(4-CHLOROPHENYL)-5-(3,4-DIMETHOXYPHENYL)PYRAZOLINE", "inchikey": "JVQVWTHTCHSHMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN3O4S/c1-30-22-12-5-16(13-23(22)31-2)21-14-20(15-3-6-17(24)7-4-15)26-27(21)18-8-10-19(11-9-18)32(25,28)29/h3-13,21H,14H2,1-2H3,(H2,25,28,29)", "smiles": "COc1ccc(cc1OC)C2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4ccc(Cl)cc4"}, {"compound_id": 3210241, "pref_name": "AMBROXIDE", "inchikey": "YPZUZOLGGMJZJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3", "smiles": "CC12CCC3C(C)(C)CCCC3(C)C1CCO2"}, {"compound_id": 3216726, "pref_name": "AMMONIUM BUTYLDINITROPHENOLATE", "inchikey": "IQLGTFOEQDEDTN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12N2O5.H3N/c1-2-3-4-7-9(13)6-5-8(11(14)15)10(7)12(16)17;/h5-6,13H,2-4H2,1H3;1H3", "smiles": "O=[N+]([O-])C1=CC=C([O-])C(=C1[N+](=O)[O-])CCCC.[NH4+]"}, {"compound_id": 3196335, "pref_name": "TETRAHYDRO-3-PENTYL-2H-PYRAN-2-ONE", "inchikey": "GYSLAGLXKCQGLV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h9H,2-8H2,1H3", "smiles": "O=C1OCCCC1CCCCC"}, {"compound_id": 3256815, "pref_name": "TRIETHYL 1,3-DIFLUORO-2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE", "inchikey": "XMEGHUXSCQCFON-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18F2O7/c1-4-19-9(15)7(13)12(18,11(17)21-6-3)8(14)10(16)20-5-2/h7-8,18H,4-6H2,1-3H3", "smiles": "O=C(OCC)C(F)C(O)(C(=O)OCC)C(F)C(=O)OCC"}, {"compound_id": 2320547, "pref_name": "RIBOSE (PYRANOSE)", "inchikey": "SRBFZHDQGSBBOR-TXICZTDVSA-N", "inchi": "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1", "smiles": "O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1O"}, {"compound_id": 3259288, "pref_name": "3,6-DIETHYL-1,2,4,5-TETRATHIANE", "inchikey": "WASBDGZBDGMWMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12S4/c1-3-5-7-9-6(4-2)10-8-5/h5-6H,3-4H2,1-2H3", "smiles": "CCC1SSC(SS1)CC"}, {"compound_id": 3195764, "pref_name": "ACRYLIC ANHYDRIDE", "inchikey": "ARJOQCYCJMAIFR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6O3/c1-3-5(7)9-6(8)4-2/h3-4H,1-2H2", "smiles": "O=C(OC(=O)C=C)C=C"}, {"compound_id": 3243148, "pref_name": "2,\u200b2'-\u200b[(1E)\u200b-\u200b[1,\u200b1'-\u200bBIPHENYL]\u200b-\u200b4,\u200b4'-\u200bDIYLDI-\u200b2,\u200b1-\u200bETHENEDIYL]\u200bBIS-BENZENESULFONIC ACID", "inchikey": "SQAKQVFOMMLRPR-IWGRKNQJSA-N", "inchi": "InChI=1S/C28H22O6S2/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h1-20H,(H,29,30,31)(H,32,33,34)/b19-13+,20-14+", "smiles": "OS(=O)(=O)C1=C(C=CC2=CC=C(C=C2)C2=CC=C(C=CC3=C(C=CC=C3)S(O)(=O)=O)C=C2)C=CC=C1"}, {"compound_id": 3246035, "pref_name": "2-METHYL-1,4-DIOXASPIRO[4.5]DECANE", "inchikey": "LKGNKCNAPNUZCM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-8-7-10-9(11-8)5-3-2-4-6-9/h8H,2-7H2,1H3", "smiles": "O1CC(OC12CCCCC2)C"}, {"compound_id": 3207562, "pref_name": "HYDROXYACETONITRILE", "inchikey": "LTYRAPJYLUPLCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2", "smiles": "OCC#N"}, {"compound_id": 3202932, "pref_name": "PERFLUOROHEPTANESULPHONYL FLUORIDE", "inchikey": "FBIOXUYLJVKPPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F16O2S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25", "smiles": "O=[S](F)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3222190, "pref_name": "2-PROPANAMINE, N-CHLORO-2-METHYL-", "inchikey": "XFFUBBGUJSBONN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10ClN/c1-4(2,3)6-5/h6H,1-3H3", "smiles": "CC(C)(C)NCl"}, {"compound_id": 3225890, "pref_name": "3-(DODECENYL)PYRROLIDINE-2,5-DIONE", "inchikey": "YGFOTRAPPJDADS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(18)17-16(14)19/h11-12,14H,2-10,13H2,1H3,(H,17,18,19)", "smiles": "O=C1NC(=O)C(C=CCCCCCCCCCC)C1"}, {"compound_id": 3447611, "pref_name": "4-[2-CYCLOHEXYLETHYL]-4-HYDROXY-4,5.DIHYDROFURAN-2(3H).ONE", "inchikey": "RVENPNREPAUWCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O3/c13-11-8-12(14,9-15-11)7-6-10-4-2-1-3-5-10/h10,14H,1-9H2", "smiles": "OC1(CCC2CCCCC2)COC(=O)C1"}, {"compound_id": 3219011, "pref_name": "N-BENZYL-O-TOLUIDINE", "inchikey": "QFRIIGBAHKSVIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-12-7-5-6-10-14(12)15-11-13-8-3-2-4-9-13/h2-10,15H,11H2,1H3", "smiles": "Cc1ccccc1NCc1ccccc1"}, {"compound_id": 3256801, "pref_name": "OLEYL PALMITAMIDE", "inchikey": "VMRGZRVLZQSNHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H67NO/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-35-34(36)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18H,3-16,19-33H2,1-2H3,(H,35,36)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3235551, "pref_name": "TUCLAZEPAM", "inchikey": "KEGXZMYUWWCZMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O/c1-21-15-9-5-3-7-13(15)16(20-10-17(21,19)11-22)12-6-2-4-8-14(12)18/h2-9,22H,10-11H2,1H3", "smiles": "CN1c2ccccc2C(=NCC1(Cl)CO)c3ccccc3Cl"}, {"compound_id": 2126637, "pref_name": "ESLICARBAZEPINE", "inchikey": "BMPDWHIDQYTSHX-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m0/s1", "smiles": "NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21"}, {"compound_id": 3442218, "pref_name": "(Z)-3',5'-DIMETHOXYAURONE", "inchikey": "SNEMOVVUUZWIGF-SXGWCWSVSA-N", "inchi": "InChI=1S/C17H14O4/c1-19-12-7-11(8-13(10-12)20-2)9-16-17(18)14-5-3-4-6-15(14)21-16/h3-10H,1-2H3/b16-9-", "smiles": "COc1cc(OC)cc(\\C=C\\2/Oc3ccccc3C2=O)c1"}, {"compound_id": 3202295, "pref_name": "PENTAERYTHRITOL-TETRAKIS-PHENOL-PROPIONATE", "inchikey": "SEWZLZJZDRXAOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H44O12/c42-33-13-1-29(2-14-33)9-21-37(46)50-25-41(26-51-38(47)22-10-30-3-15-34(43)16-4-30,27-52-39(48)23-11-31-5-17-35(44)18-6-31)28-53-40(49)24-12-32-7-19-36(45)20-8-32/h1-8,13-20,42-45H,9-12,21-28H2", "smiles": "O=C(OCC(COC(CCC1=CC=C(C=C1)O)=O)(COC(CCC2=CC=C(C=C2)O)=O)COC(CCC3=CC=C(C=C3)O)=O)CCC4=CC=C(C=C4)O"}, {"compound_id": 2321493, "pref_name": "EXATECAN", "inchikey": "ZVYVPGLRVWUPMP-FYSMJZIKSA-N", "inchi": "InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3"}, {"compound_id": 3258497, "pref_name": "1H-PYRAZOLE-4-CARBOXALDEHYDE, 3,5-DIMETHYL-1-PHENYL-", "inchikey": "VOMRTQQGXWPTJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3", "smiles": "Cc1nn(c(C)c1C=O)c1ccccc1"}, {"compound_id": 3455529, "pref_name": "3-(2-FLUOROPHENOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "GJKVJOZNGSQEKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12F4N2O/c1-11-9-14(12-5-4-6-13(10-12)18(20,21)22)17(24-23-11)25-16-8-3-2-7-15(16)19/h2-10H,1H3", "smiles": "Cc1cc(c(Oc2ccccc2F)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3203584, "pref_name": "SODIUM 4-CHLORO-3-[[4-[(4-ETHOXYPHENYL)AZO]PHENYL]AZO]BENZENESULPHONATE", "inchikey": "KCZQZVXCJSWDIK-UHFFFAOYSA-M", "inchi": "InChI=1/C20H17ClN4O4S.Na/c1-2-29-17-9-7-16(8-10-17)23-22-14-3-5-15(6-4-14)24-25-20-13-18(30(26,27)28)11-12-19(20)21;/h3-13H,2H2,1H3,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(Cl)C(N=NC2=CC=C(N=NC3=CC=C(OCC)C=C3)C=C2)=C1"}, {"compound_id": 3457880, "pref_name": "N,N'-(2,2'-(2,2'-(BIPHENYL-2,2'-DIYLBIS(OXY))BIS(ETHANE-2,1-DIYL))BIS(SULFANEDIYL)BIS(ETHANE-2,1-DIYL))DIBENZAMIDE", "inchikey": "NNZMLEVOYQZGIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H36N2O4S2/c37-33(27-11-3-1-4-12-27)35-19-23-41-25-21-39-31-17-9-7-15-29(31)30-16-8-10-18-32(30)40-22-26-42-24-20-36-34(38)28-13-5-2-6-14-28/h1-18H,19-26H2,(H,35,37)(H,36,38)", "smiles": "O=C(NCCSCCOc1ccccc1c2ccccc2OCCSCCNC(=O)c3ccccc3)c4ccccc4"}, {"compound_id": 3427190, "pref_name": "5-(4-(3-(2-ISOBUTYL-4-PHENOXYPHENOXY)PROPOXY)PHENYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "QEHZSWMEWAMTLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29NO5S/c1-19(2)17-21-18-24(34-23-7-4-3-5-8-23)13-14-25(21)33-16-6-15-32-22-11-9-20(10-12-22)26-27(30)29-28(31)35-26/h3-5,7-14,18-19,26H,6,15-17H2,1-2H3,(H,29,30,31)", "smiles": "CC(C)Cc1cc(Oc2ccccc2)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 3199073, "pref_name": "EXO-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL CINNAMATE", "inchikey": "ACTRLDZRLKIJEH-YWDJBNJMSA-N", "inchi": "InChI=1/C19H24O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3", "smiles": "CC1(C)[C@H]2CC[C@]1(C)[C@H](C2)OC(=O)C=Cc3ccccc3"}, {"compound_id": 3228008, "pref_name": "FLOCOUMAFEN", "inchikey": "KKBGNYHHEIAGOH-UHFFFAOYNA-N", "inchi": "InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2/t23-,28+/m0/s1", "smiles": "Oc1c(C2CC(Cc3c2cccc3)c2ccc(OCc3ccc(cc3)C(F)(F)F)cc2)c(=O)oc2ccccc12"}, {"compound_id": 3457904, "pref_name": "6-METHOXY-N-(4-METHOXYBENZYLIDENE)BENZO[D]THIAZOL-2-AMINE", "inchikey": "IJYNFOFJCFTPNR-LICLKQGHSA-N", "inchi": "InChI=1S/C16H14N2O2S/c1-19-12-5-3-11(4-6-12)10-17-16-18-14-8-7-13(20-2)9-15(14)21-16/h3-10H,1-2H3/b17-10+", "smiles": "COc1ccc(\\C=N\\c2nc3ccc(OC)cc3s2)cc1"}, {"compound_id": 3197233, "pref_name": "1,1'-(4-CHLORO-1-BUTENYLIDENE)BIS[4-FLUOROBENZENE]", "inchikey": "SGZXIWYCGSJFEF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13ClF2/c17-11-1-2-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h2-10H,1,11H2", "smiles": "FC1=CC=C(C=C1)C(=CCCCl)C2=CC=C(F)C=C2"}, {"compound_id": 3225475, "pref_name": "COUMARIN 3,4-EPOXIDE", "inchikey": "YGDJSRSAEUNWRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O3/c10-9-8-7(12-8)5-3-1-2-4-6(5)11-9/h1-4,7-8H", "smiles": "c1ccc2c(c1)C1C(C(=O)O2)O1"}, {"compound_id": 3255430, "pref_name": "BENZOIC ACID, 2,5-DIBROMO-", "inchikey": "SQQKOTVDGCJJKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Br2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)", "smiles": "OC(=O)c1c(Br)ccc(Br)c1"}, {"compound_id": 3440807, "pref_name": "CIS-(R)-3-CHLORO-1,3-DIMETHYL-N-[3-(2,5-DIFLUOROPHENYL)-OXY-2-PROPYL]CYCLOBUTANECARBOXAMIDE", "inchikey": "LAQLQYUJXGLRHS-GTTSAUCSSA-N", "inchi": "InChI=1S/C16H20ClF2NO2/c1-10(7-22-13-6-11(18)4-5-12(13)19)20-14(21)15(2)8-16(3,17)9-15/h4-6,10H,7-9H2,1-3H3,(H,20,21)/t10-,15-,16+/m1/s1", "smiles": "C[C@H](COc1cc(F)ccc1F)NC(=O)[C@@]2(C)C[C@@](C)(Cl)C2"}, {"compound_id": 3431654, "pref_name": "HOPEAPHENOL", "inchikey": "YJOJSELIMKPLBK-QZNUDZCWSA-N", "inchi": "InChI=1S/C57H44O11/c1-26-18-38-48(42(65)19-26)46(27-2-10-31(58)11-3-27)52(40-21-36(63)24-44-50(40)54(38)56(67-44)29-6-14-33(60)15-7-29)53-41-22-37(64)25-45-51(41)55(57(68-45)30-8-16-34(61)17-9-30)39-20-35(62)23-43(66)49(39)47(53)28-4-12-32(59)13-5-28/h2-25,46-47,52-66H,1H3/t46-,47-,52?,53?,54+,55+,56+,57+/m1/s1", "smiles": "Cc1cc(O)c2[C@H](C(C3[C@H](c4ccc(O)cc4)c5c(O)cc(O)cc5[C@@H]6[C@@H](Oc7cc(O)cc3c67)c8ccc(O)cc8)c9cc(O)cc%10O[C@H]([C@@H](c2c1)c9%10)c%11ccc(O)cc%11)c%12ccc(O)cc%12"}, {"compound_id": 3245523, "pref_name": "7-CHLORO-2-METHYL-4-QUINOLONE", "inchikey": "TWYVITBRDNFBNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClNO/c1-6-4-10(13)8-3-2-7(11)5-9(8)12-6/h2-5H,1H3,(H,12,13)", "smiles": "Cc1cc(=O)c2c([nH]1)cc(Cl)cc2"}, {"compound_id": 3217550, "pref_name": "METHYL DIFLUOROACETATE", "inchikey": "CSSYKHYGURSRAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4F2O2/c1-7-3(6)2(4)5/h2H,1H3", "smiles": "COC(=O)C(F)F"}, {"compound_id": 3452371, "pref_name": "4-(4-HYDROXY-3-METHOXYBENZYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "BMRHVGQKPLCKQW-GRSHGNNSSA-N", "inchi": "InChI=1S/C18H13NO4/c1-23-17-8-11(6-7-15(17)20)10-19-14-9-16(21)18(22)13-5-3-2-4-12(13)14/h2-10,20H,1H3/b19-10-", "smiles": "COc1cc(\\C=N/C2=CC(=O)C(=O)c3ccccc23)ccc1O"}, {"compound_id": 3442469, "pref_name": "ETHYL 3-(4-CHLORO-2-FLUORO-5-(PROP-1-YNYLOXY)PHENYL)-4-OXO-7-(TRIFLUOROMETHYL)-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "JSBWWWQSTXXCGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10ClF4N5O4/c1-3-5-31-11-7-10(9(19)6-8(11)18)26-16(29)27-14(23-25-26)12(15(28)30-4-2)13(24-27)17(20,21)22/h6-7H,4H2,1-2H3", "smiles": "CCOC(=O)c1c2N=NN(C(=O)n2nc1C(F)(F)F)c3cc(OC#CC)c(Cl)cc3F"}, {"compound_id": 3210049, "pref_name": "2,3-DICHLORODIBENZO-P-DIOXIN", "inchikey": "YCIYTXRUZSDMRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O2/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H", "smiles": "ClC1=CC2=C(OC3=CC=CC=C3O2)C=C1Cl"}, {"compound_id": 3439096, "pref_name": "TRIMETHOPRIM OXALIC ACID SALT DIHYDRATE", "inchikey": "PEXOLKNAMIZUMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O3.C2H2O4.2H2O/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;3-1(4)2(5)6;;/h5-7H,4H2,1-3H3,(H4,15,16,17,18);(H,3,4)(H,5,6);2*1H2", "smiles": "O.O.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.OC(=O)C(=O)O"}, {"compound_id": 2321147, "pref_name": "L-KYNURENINE", "inchikey": "YGPSJZOEDVAXAB-QMMMGPOBSA-N", "inchi": "InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1", "smiles": "Nc1ccccc1C(=O)C[C@H](N)C(=O)O"}, {"compound_id": 3253576, "pref_name": "PENICILLIN G PROCAINE [USP]", "inchikey": "KZDCMKVLEYCGQX-UDPGNSCCSA-N", "inchi": "InChI=1S/C16H18N2O4S.C13H20N2O2.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3;1H2/t11-,12+,14-;;/m1../s1", "smiles": "O.CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O"}, {"compound_id": 3226700, "pref_name": "2-(3,4-DIHYDROXYPHENYL)-3-(\u00df-D-GALACTOPYRANOSYLOXY)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE", "inchikey": "OVSQVDMCBVZWGM-DTGCRPNFSA-N", "inchi": "InChI=1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2", "smiles": "OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3442807, "pref_name": "3-METHYLTHIO-4-PROPARGYLTHIOQUINOLINE", "inchikey": "NAYIOUOABFVPLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NS2/c1-3-8-16-13-10-6-4-5-7-11(10)14-9-12(13)15-2/h1,4-7,9H,8H2,2H3", "smiles": "CSc1cnc2ccccc2c1SCC#C"}, {"compound_id": 3450188, "pref_name": "(+)-(R)-1-(1-PHENYLETHYL)-3-M-TOLYLUREA ", "inchikey": "AUYJIGYLBGXGDY-CYBMUJFWSA-N", "inchi": "InChI=1S/C16H18N2O/c1-12-7-6-10-15(11-12)18-16(19)17-13(2)14-8-4-3-5-9-14/h3-11,13H,1-2H3,(H2,17,18,19)/t13-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cccc(C)c1)c2ccccc2"}, {"compound_id": 3257765, "pref_name": "PHENOL RED", "inchikey": "BELBBZDIHDAJOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H", "smiles": "Oc1ccc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1ccc(O)cc1"}, {"compound_id": 3227300, "pref_name": "2,6-DICHLORO-4-NITRO-M-CRESOL", "inchikey": "BIXNDXIFMLMASZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO3/c1-3-5(10(12)13)2-4(8)7(11)6(3)9/h2,11H,1H3", "smiles": "Cc1c(cc(Cl)c(O)c1Cl)[N+](=O)[O-]"}, {"compound_id": 3440812, "pref_name": "5-(4-BROMO-3-METHYL-5-(4-(TRIFLUOROMETHOXY)PHENYL)THIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "YLAOPQAUANYOQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13BrClF4N3OS/c1-10-16(22)18(11-6-8-12(9-7-11)31-21(25,26)27)32-17(10)20-28-19(29-30(20)2)15-13(23)4-3-5-14(15)24/h3-9H,1-2H3", "smiles": "Cc1c(Br)c(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(OC(F)(F)F)cc4"}, {"compound_id": 2324425, "pref_name": "SALMETEROL XINAFOATE", "inchikey": "XTZNCVSCVHTPAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37NO4.C11H8O3/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;1-6,12H,(H,13,14)", "smiles": "O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O"}, {"compound_id": 3258186, "pref_name": "N-HYDROXY-6-AC", "inchikey": "DDEXKYQWZJEPRX-UHFFFAOYSA-O", "inchi": "InChI=1S/C18H13NO/c20-19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11,19-20H/p+1", "smiles": "c1ccc2c(c1)ccc1c3ccccc3c(cc21)[NH+]O"}, {"compound_id": 3259273, "pref_name": "PYRIBUTICARB METABOLITE 1", "inchikey": "NXGVDGXPNJOHIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O2S/c1-17(2,3)12-7-5-8-13(11-12)21-16(22)19(4)14-9-6-10-15(20)18-14/h5-11H,1-4H3,(H,18,20)", "smiles": "CC(C)(C)c1cccc(c1)OC(=S)N(C)c1cccc(n1)O"}, {"compound_id": 3244238, "pref_name": "1-BUTYLPYRROLE", "inchikey": "IIYSNNBEZBAQCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N/c1-2-3-6-9-7-4-5-8-9/h4-5,7-8H,2-3,6H2,1H3", "smiles": "CCCCn1cccc1"}, {"compound_id": 3434795, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL 3-FLUOROBENZOATE", "inchikey": "LBMYFXKOPSUDBH-PLMTUMEDSA-N", "inchi": "InChI=1S/C21H19FO5/c1-12-16(26-19(23)13-4-3-5-15(22)10-13)6-8-21(2)17(12)20(24)27-18(21)14-7-9-25-11-14/h3-5,7,9-11,16,18H,6,8H2,1-2H3/t16-,18+,21-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)c4cccc(F)c4"}, {"compound_id": 3455396, "pref_name": "6-(BENZYLOXY)-2-HEXYL-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "VSFOWUUEQURQGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35NO3/c1-2-3-4-9-14-22-24(26)21(18-25-15-10-6-11-16-25)17-23(28-22)27-19-20-12-7-5-8-13-20/h5,7-8,12-13,17,22-23H,2-4,6,9-11,14-16,18-19H2,1H3", "smiles": "CCCCCCC1OC(OCc2ccccc2)C=C(CN3CCCCC3)C1=O"}, {"compound_id": 3438913, "pref_name": "3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-2-(3-FLUOROPHENYL)-THIAZOLIDIN-4-ONE", "inchikey": "GROJLPVYDWNTCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H25FN6O4S/c1-17-13-26(39)41-24-15-22(11-12-23(17)24)40-30-34-28(33-29(35-30)36(2)3)32-20-7-9-21(10-8-20)37-25(38)16-42-27(37)18-5-4-6-19(31)14-18/h4-15,27H,16H2,1-3H3,(H,32,33,34,35)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SCC3=O)c4cccc(F)c4)nc(Oc5ccc6C(=CC(=O)Oc6c5)C)n1"}, {"compound_id": 3216477, "pref_name": ".BETA.-ALANINE, N-(2-METHOXY-5-NITROPHENYL)-, 2-METHOXYETHYL ESTER", "inchikey": "DYSWWFSUVZDAHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O6/c1-19-7-8-21-13(16)5-6-14-11-9-10(15(17)18)3-4-12(11)20-2/h3-4,9,14H,5-8H2,1-2H3", "smiles": "COCCOC(=O)CCNc1cc(ccc1OC)[N+](=O)[O-]"}, {"compound_id": 3444255, "pref_name": "6-(M-TOLYLAMINO)-1,3,5-TRIAZINE-2,4-DIYL BIS(DIETHYLCARBAMODITHIOATE)", "inchikey": "QMPAJLGRZRXRCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N6S4/c1-6-25(7-2)19(27)29-17-22-16(21-15-12-10-11-14(5)13-15)23-18(24-17)30-20(28)26(8-3)9-4/h10-13H,6-9H2,1-5H3,(H,21,22,23,24)", "smiles": "CCN(CC)C(=S)Sc1nc(Nc2cccc(C)c2)nc(SC(=S)N(CC)CC)n1"}, {"compound_id": 3222688, "pref_name": "3,3-DIPHENYL-N-(4-PYRIDYL)PROPIONAMIDE", "inchikey": "MMUDOIKJYLLJRY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N2O/c23-20(22-18-11-13-21-14-12-18)15-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,19H,15H2,(H,21,22,23)", "smiles": "O=C(NC=1C=CN=CC1)CC(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3456449, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-METHOXY-5-METHYL-7-NITRO-2,3-DIHYDRO-1H-PYRROLO[1,2-A]IMIDAZOLE", "inchikey": "WEUGUUBLDNKQLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN4O3/c1-9-13(22-2)12(19(20)21)14-17(5-6-18(9)14)8-10-3-4-11(15)16-7-10/h3-4,7H,5-6,8H2,1-2H3", "smiles": "COc1c(C)n2CCN(Cc3ccc(Cl)nc3)c2c1[N+](=O)[O-]"}, {"compound_id": 3248439, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-4-YL)-6-METHOXY-1H-BENZ(DE)ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "FYKXTNSLMJWQBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O3/c1-9-16(10(2)20-19-9)21-17(22)12-6-4-5-11-14(24-3)8-7-13(15(11)12)18(21)23/h4-8H,1-3H3,(H,19,20)", "smiles": "COc1c2cccc3c(=O)n(c4c(C)[nH]nc4C)c(=O)c(cc1)c23"}, {"compound_id": 3448400, "pref_name": "(S)-(4-((DIMETHYLAMINO)METHYL)-1,3-DITHIANE-2,2-DIYL)BIS(PHENYLMETHANONE)", "inchikey": "WNNKHRZQLMEXCI-SFHVURJKSA-N", "inchi": "InChI=1S/C21H23NO2S2/c1-22(2)15-18-13-14-25-21(26-18,19(23)16-9-5-3-6-10-16)20(24)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/t18-/m0/s1", "smiles": "CN(C)C[C@@H]1CCSC(S1)(C(=O)c2ccccc2)C(=O)c3ccccc3"}, {"compound_id": 3219902, "pref_name": "3,18-DIETHYL-1,4,5,15,16,19,22,24-OCTAHYDRO-2,7,13,17-TETRAMETHYL-1,19-DIOXO-21H-BILINE-8,12-DIPROPIONIC ACID", "inchikey": "KDCCOOGTVSRCHX-MBTHVWNTSA-N", "inchi": "InChI=1/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)", "smiles": "O=C1NC(C(=C1C)CC)CC=2NC(C=C3N=C(C(=C3CCC(=O)O)C)CC4NC(=O)C(=C4C)CC)=C(C2C)CCC(=O)O"}, {"compound_id": 3459615, "pref_name": "2-AMINO-4-[6-METHOXY-2-PHENOXYQUINOLIN-3-YL]-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "AOAXZMKSQCDZLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20FN3O3/c1-14-5-10-20-15(11-14)12-18(26(30-20)32-17-8-6-16(27)7-9-17)23-19(13-28)25(29)33-22-4-2-3-21(31)24(22)23/h5-12,23H,2-4,29H2,1H3", "smiles": "Cc1ccc2nc(Oc3ccc(F)cc3)c(cc2c1)C4C(=C(N)OC5=C4C(=O)CCC5)C#N"}, {"compound_id": 2321206, "pref_name": "CANNABINOL", "inchikey": "VBGLYOIFKLUMQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3", "smiles": "CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2"}, {"compound_id": 3449187, "pref_name": "1-ALLYLOXY-2-ISOPENTOXYBENZENE", "inchikey": "VFXTZHHMKODRFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-10-15-13-7-5-6-8-14(13)16-11-9-12(2)3/h4-8,12H,1,9-11H2,2-3H3", "smiles": "CC(C)CCOc1ccccc1OCC=C"}, {"compound_id": 3459532, "pref_name": "3-(5-CHLORO-1-METHYL-1H-INDOL-3-YL)-N-(3-(1,2-DIMETHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL)PROPYL)PROPANAMIDE", "inchikey": "GFKMSOROBVNQIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27ClF3N3O2/c1-16-20(22-14-19(35-26(28,29)30)8-10-24(22)33(16)3)5-4-12-31-25(34)11-6-17-15-32(2)23-9-7-18(27)13-21(17)23/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,31,34)", "smiles": "Cc1c(CCCNC(=O)CCc2cn(C)c3ccc(Cl)cc23)c4cc(OC(F)(F)F)ccc4n1C"}, {"compound_id": 3435939, "pref_name": "N,N'-(PROPANE-1,3-DIYL)BIS(3-METHOXYBENZENESULFONAMIDE)", "inchikey": "ODEJLYSOPUKEBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O6S2/c1-24-14-6-3-8-16(12-14)26(20,21)18-10-5-11-19-27(22,23)17-9-4-7-15(13-17)25-2/h3-4,6-9,12-13,18-19H,5,10-11H2,1-2H3", "smiles": "COc1cccc(c1)S(=O)(=O)NCCCNS(=O)(=O)c2cccc(OC)c2"}, {"compound_id": 3436065, "pref_name": "7-HEXADECYLOXYHESPERETIN", "inchikey": "GUAMXRWOZXOBOV-PMERELPUSA-N", "inchi": "InChI=1S/C32H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-37-25-21-27(34)32-28(35)23-30(38-31(32)22-25)24-17-18-29(36-2)26(33)20-24/h17-18,20-22,30,33-34H,3-16,19,23H2,1-2H3/t30-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCOc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(OC)c(O)c3"}, {"compound_id": 3201474, "pref_name": "3,7-NONADIENENITRILE, 3,7,8-TRIMETHYL-", "inchikey": "HBSCQFFTLCILMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N/c1-10(2)12(4)7-5-6-11(3)8-9-13/h6H,5,7-8H2,1-4H3/b11-6+", "smiles": "CC(=C(C)CC/C=C(C)/CC#N)C"}, {"compound_id": 3235020, "pref_name": "3-(2,3,4-TRIMETHOXYPHENYL)PROPIONIC ACID", "inchikey": "QOPNYPCVRBRZOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4,6H,5,7H2,1-3H3,(H,13,14)", "smiles": "COc1c(OC)c(OC)c(CCC(=O)O)cc1"}, {"compound_id": 3243177, "pref_name": "TETRAHYDRO-2,4,6-TRIMETHYL-1,3,5(2H)-THIADIAZINE", "inchikey": "PLCVUJTXVJDGBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2S/c1-4-7-5(2)9-6(3)8-4/h4-8H,1-3H3", "smiles": "CC1NC(C)NC(C)S1"}, {"compound_id": 3209994, "pref_name": "CYCLOHEXANE-1,3-DIOL", "inchikey": "RLMGYIOTPQVQJR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2", "smiles": "OC1CCCC(O)C1"}, {"compound_id": 3201088, "pref_name": "BENZYL(2-ETHYLHEXYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "CHQDFPKUWSDOEC-UHFFFAOYSA-M", "inchi": "InChI=1/C17H30N.ClH/c1-5-7-11-16(6-2)14-18(3,4)15-17-12-9-8-10-13-17;/h8-10,12-13,16H,5-7,11,14-15H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+](C)(C)CC(CC)CCCC"}, {"compound_id": 3240153, "pref_name": "DISODIUM 3-(ACETYLAMINO)-8-HYDROXYNAPHTHALENE-1,5-DISULPHONATE", "inchikey": "QAOQPYFYRVMVFK-UHFFFAOYSA-L", "inchi": "InChI=1/C12H11NO8S2.2Na/c1-6(14)13-7-4-8-10(22(16,17)18)3-2-9(15)12(8)11(5-7)23(19,20)21;;/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=C2C(C(O)=CC=C2S(=O)(=O)[O-])=C(C1)S(=O)(=O)[O-])C"}, {"compound_id": 2323690, "pref_name": "ORM-13070 C-11", "inchikey": "VGIYMYGMVXPMKV-GWDMYEQXSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1/i1-1", "smiles": "[11CH3]OCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1"}, {"compound_id": 3260121, "pref_name": "TRIBUTYLTINISOCYANAT", "inchikey": "YGUNDMHXMXDGII-UHFFFAOYSA-N", "inchi": "InChI=1S/3C4H9.CNO.Sn/c3*1-3-4-2;2-1-3;/h3*1,3-4H2,2H3;;/q;;;-1;+1", "smiles": "CCCC[Sn](|[N]=C=O)(CCCC)CCCC"}, {"compound_id": 2126393, "pref_name": "DAPANSUTRILE", "inchikey": "LQFRYKBDZNPJSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3", "smiles": "CS(=O)(=O)CCC#N"}, {"compound_id": 3430302, "pref_name": "PIERICIDIN A", "inchikey": "BBLGCDSLCDDALX-LKGBESRRSA-N", "inchi": "InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1", "smiles": "COc1nc(C\\C=C(/C)\\C\\C=C\\C(=C\\[C@@H](C)[C@@H](O)\\C(=C\\C)\\C)\\C)c(C)c(O)c1OC"}, {"compound_id": 3223025, "pref_name": "6-MEC-1,2-DIOL", "inchikey": "FBTQOHSCSMDZOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O2/c1-11-10-17-14(13-5-3-2-4-12(11)13)6-7-16-15(17)8-9-18(20)19(16)21/h2-10,18-21H,1H3", "smiles": "Cc1cc2c(ccc3c2C=CC(C3O)O)c2ccccc12"}, {"compound_id": 3429596, "pref_name": "DIHYDROFERULIC ACID METHYL ESTER", "inchikey": "PDTCYIZPTRRYOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3,5,7,12H,4,6H2,1-2H3", "smiles": "COC(=O)CCc1ccc(O)c(OC)c1"}, {"compound_id": 3224256, "pref_name": "JWH-251", "inchikey": "YBIPNGRKUAVSBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO/c1-3-4-9-14-23-16-20(19-12-7-8-13-21(19)23)22(24)15-18-11-6-5-10-17(18)2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3", "smiles": "CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3C"}, {"compound_id": 3451279, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(6-ETHOXYBENZO[D]THIAZOL-2-YL)ACETAMIDE", "inchikey": "GVDKWTRLQCYVTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H44N8O2S/c1-6-44-27-11-12-28-29(15-27)45-34(36-28)37-30(43)16-35-26-9-7-25(8-10-26)31-38-32(41-17-21(2)13-22(3)18-41)40-33(39-31)42-19-23(4)14-24(5)20-42/h7-12,15,21-24,35H,6,13-14,16-20H2,1-5H3,(H,36,37,43)", "smiles": "CCOc1ccc2nc(NC(=O)CNc3ccc(cc3)c4nc(nc(n4)N5CC(C)CC(C)C5)N6CC(C)CC(C)C6)sc2c1"}, {"compound_id": 3460282, "pref_name": "5-(2-(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE", "inchikey": "HDSVSOQGJMTVCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N4OS/c21-20(22,23)14-2-1-3-15(12-14)27-8-6-26(7-9-27)10-11-28-16-4-5-17-18(13-16)25-19(29)24-17/h1-5,12-13H,6-11H2,(H2,24,25,29)", "smiles": "FC(F)(F)c1cccc(c1)N2CCN(CCOc3ccc4NC(=S)Nc4c3)CC2"}, {"compound_id": 3234126, "pref_name": "4-HYDROXY-3-[(2-NITROPHENYL)AZO]-2-QUINOLONE", "inchikey": "CHCSKFZSJAOUBL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10N4O4/c20-14-9-5-1-2-6-10(9)16-15(21)13(14)18-17-11-7-3-4-8-12(11)19(22)23/h1-8H,(H2,16,20,21)", "smiles": "O=C1NC=2C=CC=CC2C(O)=C1N=NC=3C=CC=CC3[N+](=O)[O-]"}, {"compound_id": 3238674, "pref_name": "2-METHOXY-N-PHENYLACETAMID", "inchikey": "LEQAQBFYCMENLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-12-7-9(11)10-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)", "smiles": "COCC(=O)Nc1ccccc1"}, {"compound_id": 3437240, "pref_name": "N,9-DIHYDROXY-9-(NAPHTHALEN-2-YL)NONANAMIDE", "inchikey": "ZGPKOOYGJPMUTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO3/c21-18(10-4-2-1-3-5-11-19(22)20-23)17-13-12-15-8-6-7-9-16(15)14-17/h6-9,12-14,18,21,23H,1-5,10-11H2,(H,20,22)", "smiles": "ONC(=O)CCCCCCCC(O)c1ccc2ccccc2c1"}, {"compound_id": 3452541, "pref_name": "1,4-BIS-(8-QUINOLYL)OXYMETHYL)BENZENE", "inchikey": "LUMUNWBFKLCHRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N2O2/c1-5-21-7-3-15-27-25(21)23(9-1)29-17-19-11-13-20(14-12-19)18-30-24-10-2-6-22-8-4-16-28-26(22)24/h1-16H,17-18H2", "smiles": "C(Oc1cccc2cccnc12)c3ccc(COc4cccc5cccnc45)cc3"}, {"compound_id": 3254706, "pref_name": "3,3'-(DODECYLIMINO)BISPROPANE-1,2-DIOL", "inchikey": "MVKAHJLPJBMCFN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-17(22)15-20)14-18(23)16-21/h17-18,20-23H,2-16H2,1H3", "smiles": "OCC(O)CN(CCCCCCCCCCCC)CC(O)CO"}, {"compound_id": 3234040, "pref_name": "2-BROMO-A-METHYLBENZYL ALCOHOL", "inchikey": "DZLZSFZSPIUINR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9BrO/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,1H3", "smiles": "BrC=1C=CC=CC1C(O)C"}, {"compound_id": 2126115, "pref_name": "CALCIUM CITRATE", "inchikey": "FNAQSUUGMSOBHW-UHFFFAOYSA-H", "inchi": "InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6", "smiles": "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2]"}, {"compound_id": 3217948, "pref_name": "MAGNESIUM ETHANOLATE", "inchikey": "XDKQUSKHRIUJEO-UHFFFAOYSA-N", "inchi": "InChI=1/2C2H5O.Mg/c2*1-2-3;/h2*2H2,1H3;/q2*-1;+2", "smiles": "[Mg+2].CC[O-].CC[O-]"}, {"compound_id": 3221290, "pref_name": "2,3,4',5,6-PENTACHLOROBIPHENYL", "inchikey": "ZDDZPDTVCZLFFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-11(16)8(14)5-9(15)12(10)17/h1-5H", "smiles": "ClC1=CC=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl"}, {"compound_id": 3255657, "pref_name": "3-[(1-METHYLETHOXY)METHYL]HEPTANE", "inchikey": "GQQHEKOOHGFEED-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O/c1-5-7-8-11(6-2)9-12-10(3)4/h10-11H,5-9H2,1-4H3", "smiles": "O(CC(CC)CCCC)C(C)C"}, {"compound_id": 3196420, "pref_name": "3',4'-DICHLOROCINNAMIC ACID", "inchikey": "RRLUFPHCTSFKNR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)", "smiles": "O=C(O)C=CC1=CC=C(Cl)C(Cl)=C1"}, {"compound_id": 2127091, "pref_name": "JOSAMYCIN", "inchikey": "XJSFLOJWULLJQS-NGVXBBESSA-N", "inchi": "InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1", "smiles": "CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O"}, {"compound_id": 3434816, "pref_name": "1-(((3'-(2'-CHLOROBENZOYL)-1'-(4'-(TRIFLUOROMETHOXY)PHENYL)UREA)-1'-YL)DITHIO)-3-(2,6-DIFLUOROBENZOYL)-1-(4-(TRIFLUOROMETHOXY)PHENYL)UREA", "inchikey": "RHLLDHRZUSTHRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H17ClF8N4O6S2/c31-21-5-2-1-4-20(21)25(44)40-27(46)42(16-8-12-18(13-9-16)48-29(34,35)36)50-51-43(17-10-14-19(15-11-17)49-30(37,38)39)28(47)41-26(45)24-22(32)6-3-7-23(24)33/h1-15H,(H,40,44,46)(H,41,45,47)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(SSN(C(=O)NC(=O)c2ccccc2Cl)c3ccc(OC(F)(F)F)cc3)c4ccc(OC(F)(F)F)cc4"}, {"compound_id": 3262389, "pref_name": "2-[[[4-(PHENYLAZO)PHENYL]METHYL]THIO]ETHANOL", "inchikey": "AZPMLJUDKMGFPX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16N2OS/c18-10-11-19-12-13-6-8-15(9-7-13)17-16-14-4-2-1-3-5-14/h1-9,18H,10-12H2", "smiles": "OCCSCC1=CC=C(N=NC=2C=CC=CC2)C=C1"}, {"compound_id": 3249715, "pref_name": "ARGIPRESSIN", "inchikey": "KBZOIRJILGZLEJ-LGYYRGKSSA-N", "inchi": 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"pref_name": "2-{2-[5-(5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YLSULFANYLMETHYL)-[1,3,4]-THIADIAZOL-2-YLSULFANYLMETHYL]PHENYL}-3-METHOXYACRYLIC ACID METHYL ESTER", "inchikey": "FOJHQTZRVGSZOG-LICLKQGHSA-N", "inchi": "InChI=1S/C22H22N6O3S3/c1-13-9-14(2)28-20(23-13)24-21(27-28)32-12-18-25-26-22(34-18)33-11-15-7-5-6-8-16(15)17(10-30-3)19(29)31-4/h5-10H,11-12H2,1-4H3/b17-10+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2"}, {"compound_id": 3215141, "pref_name": "HEXADECANAL", "inchikey": "NIOYUNMRJMEDGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3", "smiles": "CCCCCCCCCCCCCCCC=O"}, {"compound_id": 3434380, "pref_name": "BACILLOMYCIN D(C15)", "inchikey": "ORAPMGVFAFDLOX-XUQNTMSWSA-N", "inchi": 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"inchikey": "HFXAFXVXPMUQCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)", "smiles": "C1C(NCC1=O)C(=O)O"}, {"compound_id": 3193644, "pref_name": "1-ETHYNYL-2-(1-METHYLPROPYL)CYCLOHEXYL ACETATE", "inchikey": "PKVIIPGIGKYQFI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-5-11(3)13-9-7-8-10-14(13,6-2)16-12(4)15/h2,11,13H,5,7-10H2,1,3-4H3", "smiles": "O=C(OC1(C#C)CCCCC1C(C)CC)C"}, {"compound_id": 3222232, "pref_name": "WR 158122", "inchikey": "GBVQWZXJDIIUCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O2S/c19-17-15-10-14(7-8-16(15)21-18(20)22-17)25(23,24)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H4,19,20,21,22)", "smiles": "Nc1nc(N)c2cc(ccc2n1)[S](=O)(=O)c3ccc4ccccc4c3"}, {"compound_id": 3203375, "pref_name": "1,1,2-TRICHLORO-1-FLUOROETHANE", "inchikey": "ZKVMMSGRDBQIOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl3F/c3-1-2(4,5)6/h1H2", "smiles": "FC(Cl)(Cl)CCl"}, {"compound_id": 3238875, "pref_name": "3-BROMO-3-METHYL-2-[(2-NITROPHENYL)THIO]-3H-INDOLE", "inchikey": "BXTVQNYQYUTQAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11BrN2O2S/c1-15(16)10-6-2-3-7-11(10)17-14(15)21-13-9-5-4-8-12(13)18(19)20/h2-9H,1H3", "smiles": "O=[N+]([O-])C=1C=CC=CC1SC2=NC=3C=CC=CC3C2(Br)C"}, {"compound_id": 3202826, "pref_name": "PIRIBEDIL HYDROCHLORIDE", "inchikey": "VRSRBPOCDOKYKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4O2.ClH/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14;/h1-5,10H,6-9,11-12H2;1H", "smiles": "Cl.C(N1CCN(CC1)C1=NC=CC=N1)C1=CC2=C(OCO2)C=C1"}, {"compound_id": 2124006, "pref_name": "FLUCYTOSINE", "inchikey": "XRECTZIEBJDKEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)", "smiles": "Nc1nc(=O)[nH]cc1F"}, {"compound_id": 3239864, "pref_name": "MC\u2010Y(OME)R", "inchikey": "QKOFRVHIRGJZFD-IQEZPTFASA-N", "inchi": 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"InChI=1/C50H98O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47-53-49(51)45-41-42-46-50(52)54-48-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-48H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCCCCCC)CCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3204610, "pref_name": "ISO-C13 ALCOHOL, 17 EO", "inchikey": "XONKTJZNTNRLRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H96O18/c1-47(2)11-9-7-5-3-4-6-8-10-13-49-15-17-51-19-21-53-23-25-55-27-29-57-31-33-59-35-37-61-39-41-63-43-45-65-46-44-64-42-40-62-38-36-60-34-32-58-30-28-56-26-24-54-22-20-52-18-16-50-14-12-48/h47-48H,3-46H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3447608, "pref_name": "4-(2-CYCLOHEXYLETHYL)-4-HYDROXY-5,5-DIMETHYLDIHYDROFURAN-2(3H)-ONE", "inchikey": "DMCSVDAASXDRTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O3/c1-13(2)14(16,10-12(15)17-13)9-8-11-6-4-3-5-7-11/h11,16H,3-10H2,1-2H3", "smiles": "CC1(C)OC(=O)CC1(O)CCC2CCCCC2"}, {"compound_id": 3439770, "pref_name": "2-(4-NITROPHENYL)-7-(PIPERAZIN-1-YLMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "WKIVRWOQZKYAKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O4/c24-18-12-19(15-2-4-16(5-3-15)23(25)26)27-20-11-14(1-6-17(18)20)13-22-9-7-21-8-10-22/h1-6,11-12,21H,7-10,13H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3ccc(CN4CCNCC4)cc3O2"}, {"compound_id": 3441065, "pref_name": "ISOPROPYL 2,4-DIMETHOXYBENZOATE", "inchikey": "NOBPMUFZCQLKNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-8(2)16-12(13)10-6-5-9(14-3)7-11(10)15-4/h5-8H,1-4H3", "smiles": "COc1ccc(C(=O)OC(C)C)c(OC)c1"}, {"compound_id": 3214406, "pref_name": "BIS(3-METHOXYPROPYL) PHTHALATE", "inchikey": "BLXLORWYXGINLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O6/c1-19-9-5-11-21-15(17)13-7-3-4-8-14(13)16(18)22-12-6-10-20-2/h3-4,7-8H,5-6,9-12H2,1-2H3", "smiles": "COCCCOC(=O)c1c(cccc1)C(=O)OCCCOC"}, {"compound_id": 3427635, "pref_name": "{1-[(S)-4-(BENZENESULFONYL-METHYL-AMINO)-3-PHENYL-BUTYL]-PIPERIDIN-4-YL}-ETHYL-CARBAMIC ACID ETHYL ESTER ", "inchikey": "FUUQBKMKRDQXBE-XMMPIXPASA-N", "inchi": "InChI=1S/C27H39N3O4S/c1-4-30(27(31)34-5-2)25-17-20-29(21-18-25)19-16-24(23-12-8-6-9-13-23)22-28(3)35(32,33)26-14-10-7-11-15-26/h6-15,24-25H,4-5,16-22H2,1-3H3/t24-/m1/s1", "smiles": "CCOC(=O)N(CC)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1"}, {"compound_id": 3261752, "pref_name": "5-[(2,3-DIHYDRO-6-METHYL-2-OXO-1H-BENZIMIDAZOL-5-YL)AZO]BARBITURIC ACID", "inchikey": "RITYHZCLJGBCAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10N6O4/c1-4-2-6-7(14-11(21)13-6)3-5(4)17-18-8-9(19)15-12(22)16-10(8)20/h2-3,8H,1H3,(H2,13,14,21)(H2,15,16,19,20,22)", "smiles": "O=C1NC(=O)C(N=NC=2C=C3NC(=O)NC3=CC2C)C(=O)N1"}, {"compound_id": 3448094, "pref_name": "2-N-NONYLQUINOLIN-4(1H)-ONE ", "inchikey": "KKRXDNYRUZGPFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19-15/h9-10,12-14H,2-8,11H2,1H3,(H,19,20)", "smiles": "CCCCCCCCCC1=CC(=O)c2ccccc2N1"}, {"compound_id": 3444201, "pref_name": "T(3)-METHYL-R(2),C(6)-DI-2'-FURYLPIPERIDIN-4-ONE HYDRAZONE", "inchikey": "ROWPTWHBXZUGDB-LICLKQGHSA-N", "inchi": "InChI=1S/C14H17N3O2/c1-9-10(17-15)8-11(12-4-2-6-18-12)16-14(9)13-5-3-7-19-13/h2-7,9,11,14,16H,8,15H2,1H3/b17-10+", "smiles": "CC1C(NC(C/C/1=N\\N)c2occc2)c3occc3"}, {"compound_id": 3214950, "pref_name": "D-MYOINOSITOL 4-PHOSPHATE", "inchikey": "INAPMGSXUVUWAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)", "smiles": "OC1C(O)C(O)C(O[P](O)(O)=O)C(O)C1O"}, {"compound_id": 3436904, "pref_name": "3,6-DI(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "ZFTFFRQATBKEIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N7/c1-8(2-16-15-1)10-7-19-11(9-3-17-18-4-9)5-14-12(19)6-13-10/h1-7H,(H,15,16)(H,17,18)", "smiles": "c1n[nH]cc1c2cn3c(cnc3cn2)c4cn[nH]c4"}, {"compound_id": 3220304, "pref_name": "DI-TERT-BUTYL OXALATE", "inchikey": "CIYGMWIAXRMHQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-9(2,3)13-7(11)8(12)14-10(4,5)6/h1-6H3", "smiles": "CC(C)(C)OC(=O)C(=O)OC(C)(C)C"}, {"compound_id": 3457725, "pref_name": "(3-(4-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YLAMINO)PHENYL)METHANOL", "inchikey": "IRXXTCIJUUOCGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4O3/c23-11-14-7-4-8-15(9-14)20-18-19-10-16(22-24)17(21-18)25-12-13-5-2-1-3-6-13/h4,7-10,13,23H,1-3,5-6,11-12H2,(H,19,20,21)", "smiles": "OCc1cccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)c1"}, {"compound_id": 3204804, "pref_name": "4-METHYLPIPERAZINE-1-CARBONYL CHLORIDE MONOHYDROCHLORIDE", "inchikey": "WICNYNXYKZNNSN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11ClN2O.ClH/c1-8-2-4-9(5-3-8)6(7)10;/h2-5H2,1H3;1H", "smiles": "Cl.O=C(Cl)N1CCN(C)CC1"}, {"compound_id": 3211824, "pref_name": "DIETHYL TETRADECANEDIOATE", "inchikey": "XXYWYFSQJPFXBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O4/c1-3-21-17(19)15-13-11-9-7-5-6-8-10-12-14-16-18(20)22-4-2/h3-16H2,1-2H3", "smiles": "CCOC(=O)CCCCCCCCCCCCC(=O)OCC"}, {"compound_id": 3452993, "pref_name": "N-(4-BROMO-PHENYL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "BPECUWNSJXIWLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12BrN3O4S/c20-12-5-7-13(8-6-12)21-16(24)10-28-19-23-22-17(27-19)14-9-11-3-1-2-4-15(11)26-18(14)25/h1-9H,10H2,(H,21,24)", "smiles": "Brc1ccc(NC(=O)CSc2oc(nn2)C3=Cc4ccccc4OC3=O)cc1"}, {"compound_id": 3195743, "pref_name": "3-METHYLCARBAZOLE", "inchikey": "PHKYYUQQYARDIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-8,14H,1H3", "smiles": "Cc1cc2c([nH]c3ccccc23)cc1"}, {"compound_id": 3441275, "pref_name": "ETHYL 2-(2-CHLORO-5-(1,3-DIOXO-1H-ISOINDOL-2(3H,3AH,4H,5H,6H,7H,7AH)-YL)-4-FLUOROPHENOXY)PROPANOATE", "inchikey": "FZNRPVAJCDOIBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClFNO5/c1-3-26-19(25)10(2)27-16-9-15(14(21)8-13(16)20)22-17(23)11-6-4-5-7-12(11)18(22)24/h8-12H,3-7H2,1-2H3", "smiles": "CCOC(=O)C(C)Oc1cc(N2C(=O)C3CCCCC3C2=O)c(F)cc1Cl"}, {"compound_id": 3460891, "pref_name": "SENEGANOLIDE", "inchikey": "VIOKSDWKSSMHBF-MQELVVIJSA-N", "inchi": "InChI=1S/C26H30O8/c1-22(2)16-8-18(27)32-12-24(16)15-4-6-23(3)17(9-19(28)33-21(23)13-5-7-31-11-13)25(15)10-14(20(22)29)26(24,30)34-25/h5,7,11,14-17,21,30H,4,6,8-10,12H2,1-3H3/t14-,15+,16-,17+,21-,23+,24+,25+,26-/m0/s1", "smiles": "CC1(C)[C@@H]2CC(=O)OC[C@@]23[C@H]4CC[C@]5(C)[C@@H](CC(=O)O[C@H]5c6cocc6)[C@@]47C[C@@H](C1=O)[C@]3(O)O7"}, {"compound_id": 3216334, "pref_name": "N,N'-METHYLENEBIS[N-(HYDROXYMETHYL)ACRYLAMIDE]", "inchikey": "ZGRZYEIIQUWUFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2O4/c1-3-8(14)10(6-12)5-11(7-13)9(15)4-2/h3-4,12-13H,1-2,5-7H2", "smiles": "O=C(C=C)N(CO)CN(C(=O)C=C)CO"}, {"compound_id": 3237632, "pref_name": "3-BUTENOIC ACID, 2,2,3,4,4-PENTACHLORO-, BUTYL ESTER", "inchikey": "JZJILZTVTMMGAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Cl5O2/c1-2-3-4-15-7(14)8(12,13)5(9)6(10)11/h2-4H2,1H3", "smiles": "CCCCOC(=O)C(Cl)(Cl)C(Cl)=C(Cl)Cl"}, {"compound_id": 3245424, "pref_name": "ANTHROL", "inchikey": "MUVQKFGNPGZBII-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9,15H", "smiles": "Oc1cccc2cc3ccccc3cc12"}, {"compound_id": 3255706, "pref_name": "7-OCTEN-2-OL, 2,6-DIMETHYL-, 2-FORMATE", "inchikey": "ONXALCWZXZZQSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-5-10(2)7-6-8-11(3,4)13-9-12/h5,9-10H,1,6-8H2,2-4H3", "smiles": "CC(CCCC(C)(C)OC=O)C=C"}, {"compound_id": 3437761, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(4-METHOXYPHENYL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "SXVHKKQEGYMGQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O9S/c1-5-34-23(27)21-19(15-7-11-17(32-3)12-8-15)26(25-29)20(16-9-13-18(33-4)14-10-16)22(36(21,30)31)24(28)35-6-2/h7-14,19-22H,5-6H2,1-4H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2ccc(OC)cc2)c3ccc(OC)cc3"}, {"compound_id": 3447146, "pref_name": "RS-TRANS-2-CHLORO-5-((4-CHLORO-N-ISOBUTYLPENT-2-ENAMIDO)METHYL)PHENYL METHANESULFONATE", "inchikey": "GRDYIWNBIJBDRP-VMPITWQZSA-N", "inchi": "InChI=1S/C17H23Cl2NO4S/c1-12(2)10-20(17(21)8-5-13(3)18)11-14-6-7-15(19)16(9-14)24-25(4,22)23/h5-9,12-13H,10-11H2,1-4H3/b8-5+", "smiles": "CC(C)CN(Cc1ccc(Cl)c(OS(=O)(=O)C)c1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3443985, "pref_name": "1-(5-BROMOPYRIDIN-2-YL)-3-(4-(DIMETHYLAMINO)-2,6-DIFLUOROPHENETHYL)THIOUREA", "inchikey": "OFZFKJYQCKLKOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17BrF2N4S/c1-23(2)11-7-13(18)12(14(19)8-11)5-6-20-16(24)22-15-4-3-10(17)9-21-15/h3-4,7-9H,5-6H2,1-2H3,(H2,20,21,22,24)", "smiles": "CN(C)c1cc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c(F)c1"}, {"compound_id": 3446285, "pref_name": "3-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZIN-2(4H)-YL)PHENYL)-1-(4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "QSTZKOQIIFSFBO-LICLKQGHSA-N", "inchi": "InChI=1S/C27H23N3O4S/c1-18-27-26(23-6-4-5-7-25(23)35(32,33)29(27)2)28-30(18)21-13-8-19(9-14-21)10-17-24(31)20-11-15-22(34-3)16-12-20/h4-17H,1-3H3/b17-10+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccc(cc2)n3nc4c5ccccc5S(=O)(=O)N(C)c4c3C"}, {"compound_id": 3217849, "pref_name": "P-QUATERPHENYL", "inchikey": "GPRIERYVMZVKTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H", "smiles": "c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3448896, "pref_name": "NIJMEGEN-1", "inchikey": "UBVNIMAEIBGUEL-LLBKUYECSA-N", "inchi": "InChI=1S/C17H13NO7/c1-9-7-13(25-16(9)21)24-8-12(17(22)23-2)18-14(19)10-5-3-4-6-11(10)15(18)20/h3-8,13H,1-2H3/b12-8-/t13-/m1/s1", "smiles": "COC(=O)\\C(=C\\O[C@@H]1OC(=O)C(=C1)C)\\N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3257542, "pref_name": "2,4-PENTANEDIONE, 3-(PHENYLMETHYLENE)-", "inchikey": "NYRGMNMVISROGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-8H,1-2H3", "smiles": "CC(=O)C(=Cc1ccccc1)C(=O)C"}, {"compound_id": 3242735, "pref_name": "BUTANEPEROXOIC ACID, 2,2-DIMETHYL-, 1,1-DIMETHYLETHYL ESTER", "inchikey": "HFBIJLUEBFHPTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c1-7-10(5,6)8(11)12-13-9(2,3)4/h7H2,1-6H3", "smiles": "CCC(C)(C)C(=O)OOC(C)(C)C"}, {"compound_id": 3223854, "pref_name": "CIS-1-AMINO-2,3-DIHYDRO-1H-INDEN-2-OL", "inchikey": "LOPKSXMQWBYUOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2", "smiles": "NC1C(O)Cc2ccccc12"}, {"compound_id": 3454596, "pref_name": "(E)-4-CHLORO-N-(3-(4-METHOXYPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "FGRKYYCXORUVAC-FBMGVBCBSA-N", "inchi": "InChI=1S/C16H14ClN3OS/c1-20-15(11-3-9-14(21-2)10-4-11)19-16(22-20)18-13-7-5-12(17)6-8-13/h3-10H,1-2H3/b18-16+", "smiles": "COc1ccc(cc1)C2=N\\C(=N/c3ccc(Cl)cc3)\\SN2C"}, {"compound_id": 3436454, "pref_name": "3-(7-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "UNNWXUYQRWVEGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13N3O2S/c25-17-12-6-11-16-18(17)27-21(23-16)24-19(13-7-2-1-3-8-13)22-15-10-5-4-9-14(15)20(24)26/h1-12,25H", "smiles": "Oc1cccc2nc(sc12)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3232383, "pref_name": "CTRININ HYDRATE", "inchikey": "MBTAFMZUDOUGPS-CGKQSRJASA-N", "inchi": "InChI=1S/C13H16O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,13-15,18H,1-3H3,(H,16,17)/t4-,6-,13+/m1/s1", "smiles": "C[C@@H]1[C@H](O[C@@H](C2=C1C(=C(C(=C2O)C(=O)O)O)C)O)C"}, {"compound_id": 3433412, "pref_name": "3-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]PROPIONIC ACID 1-METHYLPROPYL ESTER", "inchikey": "RKMSXTWDODNWHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30ClN5O4/c1-5-15(3)30-19(27)9-10-24-13-17(26(28)29)20(23(4)14-24)25(6-2)12-16-7-8-18(21)22-11-16/h7-8,11,15H,5-6,9-10,12-14H2,1-4H3", "smiles": "CCC(C)OC(=O)CCN1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2"}, {"compound_id": 3213572, "pref_name": "3-OXOANDROST-4-EN-17-YL BENZOATE", "inchikey": "RZJSCADWIWNGKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,16,20-23H,8-15H2,1-2H3", "smiles": "CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2OC(=O)c1ccccc1"}, {"compound_id": 3244962, "pref_name": "1,2-CHRYSENEDIONE", "inchikey": "KXQDINHHHLYVOC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H10O2/c19-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)18(17)20/h1-10H", "smiles": "O=C1C=CC=2C(=CC=C3C4=CC=CC=C4C=CC32)C1=O"}, {"compound_id": 3238770, "pref_name": "SODIUM ETHYL CYANOCARBAMATE", "inchikey": "NAIMWOFRWRPOBN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6N2O2.Na/c1-2-8-4(7)6-3-5;/h2H2,1H3,(H,6,7);/q;+1", "smiles": "[Na+].N#CNC(=O)OCC"}, {"compound_id": 2125331, "pref_name": "SULFISOXAZOLE", "inchikey": "NHUHCSRWZMLRLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3", "smiles": "Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C"}, {"compound_id": 3258759, "pref_name": "ETHYL TIGLATE", "inchikey": "OAPHLAAOJMTMLY-GQCTYLIASA-N", "inchi": "InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+", "smiles": "CCOC(=O)C(/C)=C/C"}, {"compound_id": 3199255, "pref_name": "O-TOLUENESULFONAMIDE", "inchikey": "YCMLQMDWSXFTIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)", "smiles": "C1=CC=CC(=C1[S](N)(=O)=O)C"}, {"compound_id": 3221724, "pref_name": "2,2,2-TRIFLUOROETHYL P-TOLUENESULPHONATE", "inchikey": "IGKCQDUYZULGBM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9F3O3S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12/h2-5H,6H2,1H3", "smiles": "O=S(=O)(OCC(F)(F)F)C1=CC=C(C=C1)C"}, {"compound_id": 3448397, "pref_name": "4-(DIMETHYLAMINOMETHYL)-1,2-DITHIOLANE-1-OXIDE-HYDROGEN OXALATE", "inchikey": "VRVWGVLEGXCAGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NOS2.C2H2O4/c1-7(2)3-6-4-9-10(8)5-6;3-1(4)2(5)6/h6H,3-5H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CC1CS[S+]([O-])C1.OC(=O)C(=O)O"}, {"compound_id": 3434395, "pref_name": "FUMIQUINAZOLINE D", "inchikey": "YYLAARMDRFESOL-CVAYNVNESA-N", "inchi": "InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(33)11-17-18(30)26-23(2,29(12)22(24)28)21-25-15-9-5-3-7-13(15)20(32)27(17)21/h3-10,12,17,22,33H,11H2,1-2H3,(H,26,30)/t12-,17+,22+,23-,24-/m0/s1", "smiles": "C[C@@H]1N2[C@H]3N(C1=O)c4ccccc4[C@@]3(O)C[C@H]5N6C(=O)c7ccccc7N=C6[C@@]2(C)NC5=O"}, {"compound_id": 2321813, "pref_name": "LY-2874455", "inchikey": "GKJCVYLDJWTWQU-DUXPYHPUSA-N", "inchi": "InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+", "smiles": "CC(Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl"}, {"compound_id": 3444364, "pref_name": "N-[3-CHLORO-2-(2-METHOXY-PHENYL)-4-OXOAZETIDIN-1YL]ISONICOTINAMIDE", "inchikey": "DLWPVZSHRHJPQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O3/c1-23-12-5-3-2-4-11(12)14-13(17)16(22)20(14)19-15(21)10-6-8-18-9-7-10/h2-9,13-14H,1H3,(H,19,21)", "smiles": "COc1ccccc1C2C(Cl)C(=O)N2NC(=O)c3ccncc3"}, {"compound_id": 3233189, "pref_name": "TRANS-CYCLOOCTANE-1,2-DIOL", "inchikey": "HUSOFJYAGDTKSK-YUMQZZPRSA-N", "inchi": "InChI=1/C8H16O2/c9-7-5-3-1-2-4-6-8(7)10/h7-10H,1-6H2", "smiles": "OC1CCCCCCC1O"}, {"compound_id": 3245619, "pref_name": "2-(DIMETHYLAMINO)OCTADECANE-1,3-DIOL", "inchikey": "BYBHBTCYJMUUDZ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCC(C(CO)N(C)C)O"}, {"compound_id": 3218875, "pref_name": "S-ETHYL-L-CYSTEINE", "inchikey": "ULXKXLZEOGLCRJ-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1", "smiles": "CCSCC(N)C(=O)O"}, {"compound_id": 3260287, "pref_name": "DISODIUM 4-ALLYL 2-SULPHONATOSUCCINATE", "inchikey": "LLLFMBFVDFXLKC-UHFFFAOYSA-L", "inchi": "InChI=1/C7H10O7S.2Na/c1-2-3-14-6(8)4-5(7(9)10)15(11,12)13;;/h2,5H,1,3-4H2,(H,9,10)(H,11,12,13);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C(CC(=O)OCC=C)S(=O)(=O)[O-]"}, {"compound_id": 3260792, "pref_name": "2-HYDROXYETHYL NITRATE", "inchikey": "HTKIMWYSDZQQBP-UHFFFAOYSA-N", "inchi": "InChI=1/C2H5NO4/c4-1-2-7-3(5)6/h4H,1-2H2", "smiles": "O=[N+]([O-])OCCO"}, {"compound_id": 3252814, "pref_name": "4-(NAPHTHALEN-2-YL)-1,3-THIAZOL-2-AMINE", "inchikey": "GWDNDNTTXIIXRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2S/c14-13-15-12(8-16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H2,14,15)", "smiles": "Nc1nc(cs1)-c1ccc2ccccc2c1"}, {"compound_id": 3250378, "pref_name": "5-[[(1-HYDROXY-2-NAPHTHYL)CARBONYL]OCTADECYLAMINO]PHTHALIC ACID", "inchikey": "SBMCDVLTCBRZHN-UHFFFAOYSA-N", "inchi": "InChI=1/C37H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-38(29-23-25-31(36(41)42)33(27-29)37(43)44)35(40)32-24-22-28-20-17-18-21-30(28)34(32)39/h17-18,20-25,27,39H,2-16,19,26H2,1H3,(H,41,42)(H,43,44)", "smiles": "O=C(O)C1=CC=C(C=C1C(=O)O)N(C(=O)C=2C=CC=3C=CC=CC3C2O)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3122987, "pref_name": "CX-717", "inchikey": "KFRQROSRKSVROW-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3", "smiles": "Cc1ncsc1CCCl"}, {"compound_id": 3200264, "pref_name": "1-VINYLCYCLOHEXYL PROPIONATE", "inchikey": "KGTIWUFIPKHBSE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-3-10(12)13-11(4-2)8-6-5-7-9-11/h4H,2-3,5-9H2,1H3", "smiles": "O=C(OC1(C=C)CCCCC1)CC"}, {"compound_id": 3256176, "pref_name": "COPPER CARBONATE", "inchikey": "GEZOTWYUIKXWOA-UHFFFAOYSA-L", "smiles": "C(=O)([O-])[O-].[Cu+2]"}, {"compound_id": 3202465, "pref_name": "6-HYDROXY-ONDANSETRON", "inchikey": "LMMFEGYKXLPLFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2/c1-11-19-7-8-21(11)10-12-3-5-16-17(18(12)23)14-9-13(22)4-6-15(14)20(16)2/h4,6-9,12,22H,3,5,10H2,1-2H3", "smiles": "Cc1nccn1CC1CCc2c(c3cc(ccc3n2C)O)C1=O"}, {"compound_id": 3209786, "pref_name": "1,3,5-TRI(2-ETHYLHEXYL)HEXAHYDRO-1,3,5-TRIAZINE", "inchikey": "IOOQZUUFSICDQX-UHFFFAOYSA-N", "inchi": "InChI=1/C27H57N3/c1-7-13-16-25(10-4)19-28-22-29(20-26(11-5)17-14-8-2)24-30(23-28)21-27(12-6)18-15-9-3/h25-27H,7-24H2,1-6H3", "smiles": "N1(CN(CN(C1)CC(CC)CCCC)CC(CC)CCCC)CC(CC)CCCC"}, {"compound_id": 3208247, "pref_name": "3,7-BIS(ETHYLAMINO)-2,8-DIMETHYLPHENOTHIAZIN-5-IUM CHLORIDE", "inchikey": "NZYCYASKVWSANA-UHFFFAOYSA-M", "inchi": "InChI=1/C18H22N3S.ClH/c1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17;/h7-10,19-20H,5-6H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCNc1cc2[s+]c3cc(NCC)c(C)cc3nc2cc1C"}, {"compound_id": 2318724, "pref_name": "[18F]FLUOROMISONIDAZOLE", "inchikey": "HIIJZYSUEJYLMX-JZRMKITLSA-N", "inchi": "InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2/i7-1", "smiles": "O=[N+]([O-])c1nccn1CC(O)C[18F]"}, {"compound_id": 3215337, "pref_name": "4-CHLORO-2-METHYLACETANILIDE", "inchikey": "WMHHXYOPEQARIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO/c1-6-5-8(10)3-4-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)", "smiles": "CC(=O)Nc1c(C)cc(Cl)cc1"}, {"compound_id": 3450365, "pref_name": "N-(4-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "QAEZXLVHZIUBRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F3NO2S/c14-13(15,16)10-6-8-11(9-7-10)17-20(18,19)12-4-2-1-3-5-12/h1-9,17H", "smiles": "FC(F)(F)c1ccc(NS(=O)(=O)c2ccccc2)cc1"}, {"compound_id": 2125007, "pref_name": "POLIDOCANOL", "inchikey": "ONJQDTZCDSESIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2127070, "pref_name": "ISTAROXIME", "inchikey": "MPYLDWFDPHRTEG-IFVNMTGRSA-N", "inchi": "InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/t14-,15-,16-,17+,20+,21-/m0/s1", "smiles": "C[C@]12CCC(=NOCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12"}, {"compound_id": 3253623, "pref_name": "2,5-FURANDIMETHANOL", "inchikey": "DSLRVRBSNLHVBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2", "smiles": "OCc1ccc(CO)o1"}, {"compound_id": 3436429, "pref_name": "1,4-BIS[5-(CARBETHOXY-METHYL)-THIO-4-BUTYL-1,2,4-TRIAZOL-3-YL]-BUTANE", "inchikey": "JKQKNMQMPPSXLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H40N6O4S2/c1-5-9-15-29-19(25-27-23(29)35-17-21(31)33-7-3)13-11-12-14-20-26-28-24(30(20)16-10-6-2)36-18-22(32)34-8-4/h5-18H2,1-4H3", "smiles": "CCCCn1c(CCCCc2nnc(SCC(=O)OCC)n2CCCC)nnc1SCC(=O)OCC"}, {"compound_id": 3444701, "pref_name": "1-[2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)ACETYL]-4-(4-METHOXYPHENYL)THIOSEMICARBAZIDE", "inchikey": "YURKHQNXHMCFRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N5O2S/c1-10-8-11(2)20(19-10)9-14(21)17-18-15(23)16-12-4-6-13(22-3)7-5-12/h4-8H,9H2,1-3H3,(H,17,21)(H2,16,18,23)", "smiles": "COc1ccc(NC(=S)NNC(=O)Cn2nc(C)cc2C)cc1"}, {"compound_id": 3433195, "pref_name": "(DIMETHOXYPHOSPHORYL)METHYL 2-(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "JNUOWSZMTFVJKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13Cl2O6P/c1-16-20(15,17-2)7-19-11(14)6-18-10-4-3-8(12)5-9(10)13/h3-5H,6-7H2,1-2H3", "smiles": "COP(=O)(COC(=O)COc1ccc(Cl)cc1Cl)OC"}, {"compound_id": 3213224, "pref_name": "AMMONIUM PHOSPHATE", "inchikey": "ZRIUUUJAJJNDSS-UHFFFAOYSA-N", "inchi": "InChI=1S/3H3N.H3O4P/c;;;1-5(2,3)4/h3*1H3;(H3,1,2,3,4)", "smiles": "[NH4+].[NH4+].[NH4+].[O-]P([O-])([O-])=O"}, {"compound_id": 3248760, "pref_name": "(TRANS(TRANS))-4'-VINYL-4-(4-METHYLPHENYL)BICYCLOHEXYL", "inchikey": "BCUMFFLWJNKNOU-YSXIEMCBSA-N", "inchi": "InChI=1S/C21H30/c1-3-17-6-10-19(11-7-17)21-14-12-20(13-15-21)18-8-4-16(2)5-9-18/h3-5,8-9,17,19-21H,1,6-7,10-15H2,2H3/t17-,19-,20-,21-", "smiles": "CC1=CC=[C@]([C@H]2CC[C@H]([C@H]3CC[C@H](C=C)CC3)CC2)C=C1"}, {"compound_id": 3206131, "pref_name": "N-(PHENYLSULPHONYL)SULPHANILAMIDE", "inchikey": "TXWROWPXUQZXFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O4S2/c13-10-6-8-12(9-7-10)20(17,18)14-19(15,16)11-4-2-1-3-5-11/h1-9,14H,13H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccccc1"}, {"compound_id": 3237453, "pref_name": "2-O-METHYLADENOSINE", "inchikey": "FPUGCISOLXNPPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)", "smiles": "COC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C12"}, {"compound_id": 3255724, "pref_name": "4-METHYLNONAN-4-OL", "inchikey": "GDCOAKPWVJCNGI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-4-6-7-9-10(3,11)8-5-2/h11H,4-9H2,1-3H3", "smiles": "OC(C)(CCC)CCCCC"}, {"compound_id": 3449901, "pref_name": "RAC-(E)-METHYL 4-CHLORO-N-(2-(1-METHOXY-2-(METHYLAMINO)-2-OXOETHYL)BENZYLOXY)BENZIMIDOTHIOATE", "inchikey": "SUSSTVCXHIDOFR-ZBJSNUHESA-N", "inchi": "InChI=1S/C19H21ClN2O3S/c1-21-18(23)17(24-2)16-7-5-4-6-14(16)12-25-22-19(26-3)13-8-10-15(20)11-9-13/h4-11,17H,12H2,1-3H3,(H,21,23)/b22-19+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(\\SC)/c2ccc(Cl)cc2"}, {"compound_id": 3257238, "pref_name": "3,5-DIMETHYLANILINE", "inchikey": "MKARNSWMMBGSHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3", "smiles": "Cc1cc(C)cc(N)c1"}, {"compound_id": 3251064, "pref_name": "CULARINE", "inchikey": "DTMXRZMJFCVJQS-AWEZNQCLSA-N", "smiles": "CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC"}, {"compound_id": 3216113, "pref_name": "OCTADECANOIC ACID, DODECYL ESTER", "inchikey": "ZUFLXGKRKMOPFG-CPNJWEJPSA-N", "inchi": "InChI=1S/C27H18N2O3S/c1-2-31-24-10-6-4-8-18(24)13-19(15-28)26-29-23(16-33-26)22-14-21-20-9-5-3-7-17(20)11-12-25(21)32-27(22)30/h3-14,16H,2H2,1H3/b19-13+", "smiles": "CCOc1ccccc1C=C(C#N)c2scc(n2)C3=Cc4c(OC3=O)ccc5ccccc45"}, {"compound_id": 3215574, "pref_name": "10-HYDROXY-2-DECENOIC ACID", "inchikey": "QHBZHVUGQROELI-SOFGYWHQSA-N", "inchi": "InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,1-5,7,9H2,(H,12,13)/b8-6+", "smiles": "C(CCC/C=C/C(=O)O)CCCO"}, {"compound_id": 3261547, "pref_name": "O,O-BIS(6-METHYLHEPTYL) HYDROGEN PHOSPHORODITHIOATE", "inchikey": "DXECDJILNIXBML-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35O2PS2/c1-15(2)11-7-5-9-13-17-19(20,21)18-14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3,(H,20,21)", "smiles": "CC(C)CCCCCOP(S)(=S)OCCCCCC(C)C"}, {"compound_id": 3439724, "pref_name": "3-(2-((PIPERIDIN-1-YL)METHYLAMINO)-6-(3-BROMOPHENYL)PYRIMIDIN-4-YL)-6-BROMO-2H-CHROMEN-2-ONE", "inchikey": "KMFMBFDLEYPODZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22Br2N4O2/c26-18-6-4-5-16(11-18)21-14-22(30-25(29-21)28-15-31-9-2-1-3-10-31)20-13-17-12-19(27)7-8-23(17)33-24(20)32/h4-8,11-14H,1-3,9-10,15H2,(H,28,29,30)", "smiles": "Brc1ccc2OC(=O)C(=Cc2c1)c3cc(nc(NCN4CCCCC4)n3)c5cccc(Br)c5"}, {"compound_id": 3446542, "pref_name": "3-CHLORO-N-(3-ISOBUTOXY-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "VSIVXQQCJRHRLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClF6N4O5/c1-7(2)6-33-14-9(17(22,23)24)4-11(27(29)30)12(13(14)28(31)32)26-15-10(18)3-8(5-25-15)16(19,20)21/h3-5,7H,6H2,1-2H3,(H,25,26)", "smiles": "CC(C)COc1c(c(Nc2ncc(cc2Cl)C(F)(F)F)c(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3238110, "pref_name": "BUTANETHIOIC ACID, 3-METHYL-, S-(1-METHYLPROPYL) ESTER", "inchikey": "MQAVHZCNCJTJJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18OS/c1-5-8(4)11-9(10)6-7(2)3/h7-8H,5-6H2,1-4H3", "smiles": "CCC(C)SC(=O)CC(C)C"}, {"compound_id": 3196415, "pref_name": "HEXAHYDRO-1H-AZEPINE-1-ETHANOL", "inchikey": "VMRYMOMQCYSPHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c10-8-7-9-5-3-1-2-4-6-9/h10H,1-8H2", "smiles": "OCCN1CCCCCC1"}, {"compound_id": 2321965, "pref_name": "DELEOBUVIR", "inchikey": "BMAIGAHXAJEULY-UKTHLTGXSA-N", "inchi": "InChI=1S/C34H33BrN6O3/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43)/b13-9+", "smiles": "Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21"}, {"compound_id": 3255928, "pref_name": "4-AMINO-3,5-DICHLOROBENZONITRILE", "inchikey": "COFNCCWGWXFACE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2N2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2", "smiles": "Nc1c(Cl)cc(cc1Cl)C#N"}, {"compound_id": 3257702, "pref_name": "2-ETHYLDECANOIC ACID", "inchikey": "WJZIPMQUKSTHLV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-3-5-6-7-8-9-10-11(4-2)12(13)14/h11H,3-10H2,1-2H3,(H,13,14)", "smiles": "O=C(O)C(CC)CCCCCCCC"}, {"compound_id": 3201982, "pref_name": "3-(TRICHLOROVINYL)ANILINIUM CHLORIDE", "inchikey": "RXKNTFGQXQGYDW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6Cl3N.ClH/c9-7(8(10)11)5-2-1-3-6(12)4-5;/h1-4H,12H2;1H", "smiles": "[Cl-].ClC(Cl)=C(Cl)C1=CC=CC(=C1)[NH3+]"}, {"compound_id": 3251872, "pref_name": "METHYL 4-METHYL-3-{[4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}BENZOATE", "inchikey": "BECBKQYLJDEVDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O2/c1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14/h3-11H,1-2H3,(H,20,21,22)", "smiles": "COC(=O)c1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1"}, {"compound_id": 3437130, "pref_name": "3-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(2,6-DICHLOROPHENYL)PROPANAMIDE3-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(2,6-DICHLOROPHENYL)PROPANAMIDE", "inchikey": "CJZWAADCMJEYBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N6O2S/c19-11-4-3-5-12(20)17(11)21-15(27)8-9-29-18-24-23-16(28-18)10-26-14-7-2-1-6-13(14)22-25-26/h1-7H,8-10H2,(H,21,27)", "smiles": "Clc1cccc(Cl)c1NC(=O)CCSc2oc(Cn3nnc4ccccc34)nn2"}, {"compound_id": 3232757, "pref_name": "3-[1,3,3,3-TETRAMETHYL-1-[(TRIMETHYLSILYL)OXY]DISILOXANYL]PROPYL METHACRYLATE", "inchikey": "HBOYQHJSMXAOKY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H32O4Si3/c1-13(2)14(15)16-11-10-12-21(9,17-19(3,4)5)18-20(6,7)8/h1,10-12H2,2-9H3", "smiles": "O=C(OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)C(=C)C"}, {"compound_id": 3231874, "pref_name": "PROHEXADIONE-CALCIUM", "inchikey": "NLKUPINTOLSSLD-BORNJIKYSA-L", "inchi": "InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)/b9-6-/t5-/m0/s1", "smiles": "[Ca++].CCC([O-])=C1C(=O)CC(CC1=O)C([O-])=O"}, {"compound_id": 3196993, "pref_name": "9,10-SECOCHOLESTA-5,7,10(19)-TRIEN-3-OL, BUTANOATE, (3\u0392,5Z,7E)-", "inchikey": "QUUDUVNKJWQDFG-BXWGOXEHSA-N", "inchi": "InChI=1S/C31H50O2/c1-7-10-30(32)33-27-17-14-23(4)26(21-27)16-15-25-13-9-20-31(6)28(18-19-29(25)31)24(5)12-8-11-22(2)3/h15-16,22,24,27-29H,4,7-14,17-21H2,1-3,5-6H3/b25-15+,26-16-/t24-,27+,28-,29+,31-/m1/s1", "smiles": "CCCC(=O)OC1CCC(=C)C(C1)=CC=C1CCCC2(C)C(CCC12)C(C)CCCC(C)C"}, {"compound_id": 3436751, "pref_name": "1-ACETYL-6-(3,4-DIMETHOXYPHENYL)-4-(1-METHYL-1H-PYRROL-2-YL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "DUJXCUOVYCWLAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O4/c1-13(25)24-18(14-7-8-19(27-3)20(10-14)28-4)11-15(16(12-22)21(24)26)17-6-5-9-23(17)2/h5-11H,1-4H3", "smiles": "COc1ccc(cc1OC)C2=CC(=C(C#N)C(=O)N2C(=O)C)c3cccn3C"}, {"compound_id": 3442648, "pref_name": "6-[N4-(4-ACETYLAMINO)BENZENE SULFONYL)PIPERAZINYL-N1-PROPYL]-5,7-DIMETHYL-2,3-DIHYDRO-1H-1,4-DIAZEPINE", "inchikey": "OBIPFLABHYESIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H33N5O3S/c1-17-22(18(2)24-11-10-23-17)5-4-12-26-13-15-27(16-14-26)31(29,30)21-8-6-20(7-9-21)25-19(3)28/h6-9,22H,4-5,10-16H2,1-3H3,(H,25,28)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CCCC3C(=NCCN=C3C)C)CC2"}, {"compound_id": 3438435, "pref_name": "(E)-3-(2-METHOXYPHENYL)-1-(4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "ZSXLQEAUXLJRSQ-FMIVXFBMSA-N", "inchi": "InChI=1S/C17H16O3/c1-19-15-10-7-13(8-11-15)16(18)12-9-14-5-3-4-6-17(14)20-2/h3-12H,1-2H3/b12-9+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccccc2OC"}, {"compound_id": 3436669, "pref_name": "5-METHYL-N-(4-(TRIFLUOROMETHYL)PHENYL)-5H-INDOLO[2,3-B]QUINOLIN-11-AMINE", "inchikey": "RIVGSTFBYYCENV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16F3N3/c1-29-19-9-5-3-7-17(19)21(20-16-6-2-4-8-18(16)28-22(20)29)27-15-12-10-14(11-13-15)23(24,25)26/h2-13,27H,1H3", "smiles": "Cn1c2ccccc2c(Nc3ccc(cc3)C(F)(F)F)c4c5ccccc5nc14"}, {"compound_id": 3443692, "pref_name": "3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-1-((4-(PYRIDIN-2-YL)PIPERAZIN-1-YL)METHYL)INDOLIN-2-ONE", "inchikey": "HWVJFKSXLQBREC-FSUXQIQLSA-N", "inchi": "InChI=1S/C32H33ClN8O4/c1-43-25-15-20(16-26(44-2)29(25)45-3)14-21-18-36-32(38-30(21)34)37-28-23-17-22(33)7-8-24(23)41(31(28)42)19-39-10-12-40(13-11-39)27-6-4-5-9-35-27/h4-9,15-18H,10-14,19H2,1-3H3,(H2,34,36,38)/b37-28-", "smiles": "COc1cc(Cc2cnc(\\N=C\\3/C(=O)N(CN4CCN(CC4)c5ccccn5)c6ccc(Cl)cc36)nc2N)cc(OC)c1OC"}, {"compound_id": 3224158, "pref_name": "ACETIC FORMIC ANHYDRIDE", "inchikey": "ORWKVZNEPHTCQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O3/c1-3(5)6-2-4/h2H,1H3", "smiles": "CC(=O)OC=O"}, {"compound_id": 3194844, "pref_name": "DL-THYRONINE", "inchikey": "KKCIOUWDFWQUBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)", "smiles": "NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O"}, {"compound_id": 3262036, "pref_name": "(S)-(-)-2-(PHENYLCARBAMOYLOXY)PROPIONIC ACID", "inchikey": "HYIHYWQSOXTJFS-ZETCQYMHSA-N", "inchi": "InChI=1S/C10H11NO4/c1-7(9(12)13)15-10(14)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14)(H,12,13)/t7-/m0/s1", "smiles": "CC(C(=O)O)OC(=O)NC1=CC=CC=C1"}, {"compound_id": 3256462, "pref_name": "PHOSPHORODITHIOIC ACID, O,O-DI-C1-14-ALKYL ESTERS", "inchikey": "KXKYPMWKQXTEEX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H31O2PS2/c1-3-5-7-9-11-13-15-17(18,19)16-14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,18,19)", "smiles": "S=P(S)(OCCCCCCC)OCCCCCCC"}, {"compound_id": 3210085, "pref_name": "1(3H)-ISOBENZOFURANONE, 3,3-BIS(4-AMINOPHENYL)-", "inchikey": "PLYHMRQAXIKUIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O2/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12H,21-22H2", "smiles": "Nc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(N)cc1"}, {"compound_id": 3221498, "pref_name": "OLEAGENIN", "inchikey": "WLKITKZNBMSWFH-PWJYONHCSA-N", "smiles": "C[C@]12CC[C@@H](C[C@H]1CC[C@]34[C@@H]2CC[C@@](C3=O)([C@H](CC4)C5=CC(=O)OC5)C)O"}, {"compound_id": 3195345, "pref_name": "(1R)-CIS-PERMETHRIN", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "inchi": "InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m0/s1", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1"}, {"compound_id": 3448263, "pref_name": "(3AS,6AS,9AS,9BS)-9A-HYDROXY-3,6,9-TRIMETHYLENEDECAHYDROAZULENO[4,5-B]FURAN-2(9BH)-ONE", "inchikey": "UYYIWUCJDJHZIF-PWNZVWSESA-N", "inchi": "InChI=1S/C15H18O3/c1-8-4-6-11-10(3)14(16)18-13(11)15(17)9(2)5-7-12(8)15/h11-13,17H,1-7H2/t11-,12-,13-,15+/m0/s1", "smiles": "O[C@@]12[C@@H](CCC1=C)C(=C)CC[C@@H]3[C@@H]2OC(=O)C3=C"}, {"compound_id": 3439797, "pref_name": "8-HEPTYLOXY-5,6-DIHYDRO-4H-BENZO[F][1,2,4]TRIAZOLO[4,3-A]AZEPINE", "inchikey": "SWCFEVIOZWCBMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O/c1-2-3-4-5-6-12-22-16-10-11-17-15(13-16)8-7-9-18-20-19-14-21(17)18/h10-11,13-14H,2-9,12H2,1H3", "smiles": "CCCCCCCOc1ccc2c(CCCc3nncn23)c1"}, {"compound_id": 3458242, "pref_name": "MORPHOLIN-4-YL-[1-PHENYL-3-(PYRIDIN-4-YL)-1HPYRAZOL-4-YL]METHANONE", "inchikey": "HIAPSBJELXLNKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O2/c24-19(22-10-12-25-13-11-22)17-14-23(16-4-2-1-3-5-16)21-18(17)15-6-8-20-9-7-15/h1-9,14H,10-13H2", "smiles": "O=C(N1CCOCC1)c2cn(nc2c3ccncc3)c4ccccc4"}, {"compound_id": 3198355, "pref_name": "CYCLOHEXANEACETIC ACID, .ALPHA.-METHYL-, ETHYL ESTER", "inchikey": "PZUDDXJZNSJESK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3", "smiles": "CCOC(=O)C(C)C1CCCCC1"}, {"compound_id": 3447095, "pref_name": "XYLOCCENSIN Q", "inchikey": "NBEYFLRUFKQOSG-BYLVZLRSSA-N", "inchi": "InChI=1S/C35H40O16/c1-15(36)45-20-12-33-30(6)23(22(25(40)43-8)46-16(2)37)28(4)14-32(30,41)34(42,26(28)47-17(3)38)27-35(33,51-31(7,49-27)50-33)19-11-21(39)48-24(29(19,20)5)18-9-10-44-13-18/h9-11,13,20,22-24,26-27,41-42H,12,14H2,1-8H3/t20-,22+,23-,24-,26-,27+,28-,29-,30+,31-,32+,33-,34-,35+/m1/s1", "smiles": "COC(=O)[C@@H](OC(=O)C)[C@@H]1[C@@]2(C)C[C@@]3(O)[C@@](O)([C@@H]2OC(=O)C)[C@@H]4O[C@]5(C)O[C@]6(C[C@@H](OC(=O)C)[C@]7(C)[C@H](OC(=O)C=C7[C@]46O5)c8cocc8)[C@@]13C"}, {"compound_id": 3435790, "pref_name": "6-PHENYL-5-(2-PHENYLHYDRAZONO)PYRIDAZINE-3,4(2H,5H)-DIONE", "inchikey": "OMKAMVHYOZLKMZ-RGEXLXHISA-N", "inchi": "InChI=1S/C16H12N4O2/c21-15-14(19-17-12-9-5-2-6-10-12)13(18-20-16(15)22)11-7-3-1-4-8-11/h1-10,17H,(H,20,22)/b19-14-", "smiles": "O=C1NN=C(\\C(=N\\Nc2ccccc2)\\C1=O)c3ccccc3"}, {"compound_id": 3236326, "pref_name": "PYRIDINE-2-CARBONITRILE 1-OXIDE", "inchikey": "XXDJXMMIVUCDGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O/c7-5-6-3-1-2-4-8(6)9/h1-4H", "smiles": "[O-][n+]1ccccc1C#N"}, {"compound_id": 3243951, "pref_name": "2-CHLORO-3',4'-DIHYDROXYACETOPHENONE", "inchikey": "LWTJEJCZJFZKEL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2", "smiles": "O=C(C1=CC=C(O)C(O)=C1)CCl"}, {"compound_id": 3235913, "pref_name": "1,2,5,6,9-PENTABROMO-10-HYDROXYCYCLODODECANE", "inchikey": "QEAMOBUESJFSGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19Br5O/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12,18H,1-6H2", "smiles": "OC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br"}, {"compound_id": 3204092, "pref_name": "BENZOIC ACID, 2-HYDROXY-3,5-BIS(1-METHYLETHYL)-", "inchikey": "XUFUYOGWFZSHGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16/h5-8,14H,1-4H3,(H,15,16)", "smiles": "CC(C)c1cc(C(C)C)c(O)c(c1)C(=O)[O-]"}, {"compound_id": 3245265, "pref_name": "(1-METHYLETHYLIDENE)BIS[4,1-PHENYLENEOXY(1-METHYL-2,1-ETHANEDIYL)] DIACRYLATE", "inchikey": "WQMJBYIEWDAFJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32O6/c1-7-25(28)32-19(3)17-30-23-13-9-21(10-14-23)27(5,6)22-11-15-24(16-12-22)31-18-20(4)33-26(29)8-2/h7-16,19-20H,1-2,17-18H2,3-6H3", "smiles": "CC(COc1ccc(cc1)C(C)(C)c2ccc(OCC(C)OC(=O)C=C)cc2)OC(=O)C=C"}, {"compound_id": 3243385, "pref_name": "ETHYL NONAFLUOROPENTANOATE", "inchikey": "JBEYNXOZKKQLOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5F9O2/c1-2-18-3(17)4(8,9)5(10,11)6(12,13)7(14,15)16/h2H2,1H3", "smiles": "CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3245016, "pref_name": "MEPROTIXOL", "inchikey": "LAYVFLWAVIGDLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3", "smiles": "COc1ccc2Sc3ccccc3C(O)(CCCN(C)C)c2c1"}, {"compound_id": 3205324, "pref_name": "PHENYLPHOSPHINIC ACID", "inchikey": "MLCHBQKMVKNBOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7O2P/c7-9(8)6-4-2-1-3-5-6/h1-5,9H,(H,7,8)", "smiles": "OP(=O)c1ccccc1"}, {"compound_id": 3213100, "pref_name": "(+)-2-METHYLBUTYL-4-METHOXYBENZYLADINE-4'-AMINOCYANNATE", "inchikey": "FKZXVOQEYXOXAD-PECGGXDUSA-N", "inchi": "InChI=1S/C22H25NO3/c1-4-17(2)16-26-22(24)14-9-18-5-10-20(11-6-18)23-15-19-7-12-21(25-3)13-8-19/h5-15,17H,4,16H2,1-3H3/b14-9+,23-15+/t17-/m0/s1", "smiles": "CC[C@H](C)COC(=O)C=CC1=CC=C(C=C1)N=CC1=CC=C(OC)C=C1"}, {"compound_id": 3439023, "pref_name": "3-(4-NITRO-PHENYLCARBAMOYL)-1-[(4-SULFAMOYL-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "CKSSQGRXJXVDPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N5O6S.ClH/c21-32(30,31)18-9-5-15(6-10-18)22-19(26)13-24-11-1-2-14(12-24)20(27)23-16-3-7-17(8-4-16)25(28)29;/h1-12H,13H2,(H3-,21,22,23,26,27,30,31);1H", "smiles": "[Cl-].NS(=O)(=O)c1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccc(cc3)[N+](=O)[O-])cc1"}, {"compound_id": 3123024, "pref_name": "SELONABANT", "inchikey": "BNLYOVHLLDBOFZ-LJQANCHMSA-N", "inchi": "InChI=1S/C22H24ClF3N2O2/c1-21(2,3)27-20(29)28-12-16(13-28)30-19(14-8-10-15(23)11-9-14)17-6-4-5-7-18(17)22(24,25)26/h4-11,16,19H,12-13H2,1-3H3,(H,27,29)/t19-/m1/s1", "smiles": "CC(C)(C)NC(=O)N1CC(O[C@H](c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)C1"}, {"compound_id": 3238424, "pref_name": "1,1,1-TRIFLUOROIODOETHANE", "inchikey": "RKOUFQLNMRAACI-UHFFFAOYSA-N", "inchi": "InChI=1/C2H2F3I/c3-2(4,5)1-6/h1H2", "smiles": "FC(F)(F)CI"}, {"compound_id": 3242650, "pref_name": "6-METHYL-2-NITROPYRIDIN-3-OL", "inchikey": "WZMGQHIBXUAYGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O3/c1-4-2-3-5(9)6(7-4)8(10)11/h2-3,9H,1H3", "smiles": "Cc1nc(c(O)cc1)[N+](=O)[O-]"}, {"compound_id": 3256028, "pref_name": "2-HEXANONE, OXIME", "inchikey": "WHXCGIRATPOBAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO/c1-3-4-5-6(2)7-8/h8H,3-5H2,1-2H3/b7-6-", "smiles": "CCCC/C(=NO)/C"}, {"compound_id": 3252065, "pref_name": "3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYLPROPYL STEARATE", "inchikey": "XVKLFAFJGQHUGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)27-21-23(2,19-24)20-25/h24-25H,3-21H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(C)(CO)CO"}, {"compound_id": 3252486, "pref_name": "PROPANOIC ACID, 2-METHYL-, 2-[(2-CYANOETHYL)[4-[(2-CYANO-4-NITROPHENYL)AZO]PHENYL]AMINO]ETHYL ESTER", "inchikey": "GNYGWUKVNULGTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N6O4/c1-16(2)22(29)32-13-12-27(11-3-10-23)19-6-4-18(5-7-19)25-26-21-9-8-20(28(30)31)14-17(21)15-24/h4-9,14,16H,3,11-13H2,1-2H3/b26-25+", "smiles": "CC(C)C(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-]"}, {"compound_id": 3451918, "pref_name": "3-(3-PYRIDYL)-5-(4-CHLOROPHENYL)-4-(N-4-CHLORO-1,3-BENZOTHIAZOL-2-AMINO)-4H-1,2,4-TRIAZOLE", "inchikey": "GVNZPMLPVSKIEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12Cl2N6S/c21-14-8-6-12(7-9-14)18-25-26-19(13-3-2-10-23-11-13)28(18)27-20-24-17-15(22)4-1-5-16(17)29-20/h1-11H,(H,24,27)", "smiles": "Clc1ccc(cc1)c2nnc(c3cccnc3)n2Nc4nc5c(Cl)cccc5s4"}, {"compound_id": 3208381, "pref_name": "3-[(2-AMINOCYCLOHEXYL)METHYL]-O-TOLUIDINE", "inchikey": "AZNLWJWNABNYLI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N2/c1-10-11(6-4-8-13(10)15)9-12-5-2-3-7-14(12)16/h4,6,8,12,14H,2-3,5,7,9,15-16H2,1H3", "smiles": "NC1=CC=CC(=C1C)CC2CCCCC2N"}, {"compound_id": 3220650, "pref_name": "BUTYL ETHYLDITHIOCARBAMATE", "inchikey": "YSMHAOJOUCBJNV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NS2/c1-3-5-6-10-7(9)8-4-2/h3-6H2,1-2H3,(H,8,9)", "smiles": "S=C(SCCCC)NCC"}, {"compound_id": 3260335, "pref_name": "HEXADECANAMIDE, N-[3-(HEXADECYLOXY)-2-HYDROXYPROPYL]-N-(2-HYDROXYETHYL)-", "inchikey": "PUGFCQQOYJMKOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H75NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-42-35-36(40)34-38(31-32-39)37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,39-40H,3-35H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOCC(O)CN(CCO)C(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3211828, "pref_name": "ETHYL 3-METHYL-2,4-DIOXOHEXANOATE", "inchikey": "UUDJREZGIPQANP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O4/c1-4-7(10)6(3)8(11)9(12)13-5-2/h6H,4-5H2,1-3H3", "smiles": "O=C(OCC)C(=O)C(C(=O)CC)C"}, {"compound_id": 3262053, "pref_name": "ISOAMYL PYRUVATE", "inchikey": "LBKWGGFVEDOVEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3", "smiles": "CC(C)CCOC(=O)C(=O)C"}, {"compound_id": 3250665, "pref_name": "N-(5-AMINO-2-CHLOROPHENYL)-2-CHLORO-4,4-DIMETHYL-3-OXOVALERAMIDE", "inchikey": "HVCWEXJMNBBKJL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16Cl2N2O2/c1-13(2,3)11(18)10(15)12(19)17-9-6-7(16)4-5-8(9)14/h4-6,10H,16H2,1-3H3,(H,17,19)", "smiles": "O=C(NC1=CC(N)=CC=C1Cl)C(Cl)C(=O)C(C)(C)C"}, {"compound_id": 3243169, "pref_name": "N-DEMETHYL-175-J", "inchikey": "NVRVSFQUUYGQKJ-HKTGMVFPSA-N", "inchi": "InChI=1S/C41H67NO10/c1-9-26-12-11-13-34(52-36-17-16-33(42-6)23(4)48-36)22(3)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(46-8)39(47-10-2)38(45-7)24(5)49-41/h20,22-31,33-34,36,38-42H,9-19,21H2,1-8H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34?,36+,38+,39-,40-,41?/m1/s1", "smiles": "CN[C@H]1CC[C@@H](O[C@@H]1C)OC6CCC[C@H](CC)OC(=O)C[C@@H]5C(=C[C@@H]3[C@H]5CC[C@@H]2C[C@H](C[C@H]23)OC4O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]4OC)C(=O)[C@@H]6C"}, {"compound_id": 3258804, "pref_name": "PHENOL, 4-CHLORO-2-(1,1-DIMETHYLETHYL)-5-METHYL-", "inchikey": "PDCFFHOQPXOVDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClO/c1-7-5-10(13)8(6-9(7)12)11(2,3)4/h5-6,13H,1-4H3", "smiles": "Cc1cc(O)c(cc1Cl)C(C)(C)C"}, {"compound_id": 3235569, "pref_name": "2-(2-HYDROXYETHOXY)ETHYL (R)-12-HYDROXYOLEATE", "inchikey": "QUYITUXSUUKIRL-OAQYLSRUSA-N", "inchi": "InChI=1S/C22H42O5/c1-2-3-4-11-14-21(24)15-12-9-7-5-6-8-10-13-16-22(25)27-20-19-26-18-17-23/h9,12,21,23-24H,2-8,10-11,13-20H2,1H3/t21-/m1/s1", "smiles": "CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)OCCOCCO"}, {"compound_id": 3227713, "pref_name": "N-NITROSOHEXAMETHYLENEIMINE", "inchikey": "UZMVSVHUTOAPTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O/c9-7-8-5-3-1-2-4-6-8/h1-6H2", "smiles": "O=NN1CCCCCC1"}, {"compound_id": 3204620, "pref_name": "BENZENESULFONANILIDE", "inchikey": "XAUGWFWQVYXATQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H", "smiles": "C1=CC=CC=C1N[S](=O)(=O)C2=CC=CC=C2"}, {"compound_id": 3453255, "pref_name": "1-ISOTHIOCYANATOHEPTANE", "inchikey": "LIPUQNPCPLDDBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3", "smiles": "CCCCCCCN=C=S"}, {"compound_id": 3229823, "pref_name": "ETHINYLESTRADIOL-3-SULFATE", "inchikey": "WLGIWVFFGMPRLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)", "smiles": "CC12CCC3C(CCc4cc(OS(O)(=O)=O)ccc34)C1CCC2(O)C#C"}, {"compound_id": 3238458, "pref_name": "4-HYDROXY-3-NITROPHENYLARSONIC ACID", "inchikey": "XMVJITFPVVRMHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)", "smiles": "OC1=C(C=C(C=C1)[As](O)(O)=O)[N+]([O-])=O"}, {"compound_id": 3219740, "pref_name": "2-CHLORO-6-CYCLOPENTYL-4-NITROPHENOL", "inchikey": "HDCOPLJVLHIPBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO3/c12-10-6-8(13(15)16)5-9(11(10)14)7-3-1-2-4-7/h5-7,14H,1-4H2", "smiles": "Oc1c(cc(cc1Cl)[N+](=O)[O-])C1CCCC1"}, {"compound_id": 3456176, "pref_name": "N-(PYRIDIN-4-YL)-1-PHENYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "KWJYMENJQODNMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N4O/c17-16(18,19)14-13(15(24)21-11-6-8-20-9-7-11)10-23(22-14)12-4-2-1-3-5-12/h1-10H,(H,20,21,24)", "smiles": "FC(F)(F)c1nn(cc1C(=O)Nc2ccncc2)c3ccccc3"}, {"compound_id": 3254778, "pref_name": "S-METHYL-2-PROPENE-1-THIOSULFINATE", "inchikey": "ZIMQNNOENLFVMT-UHFFFAOYNA-N", "inchi": "InChI=1/C4H8OS2/c1-3-4-7(5)6-2/h3H,1,4H2,2H3", "smiles": "CSS(=O)CC=C"}, {"compound_id": 3236474, "pref_name": "N-HYDROXY-N-(4-(2,4-DICHLOROPHENOXY)PHENYL)ACETAMIDE", "inchikey": "ZLIGRPUXADGCAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO3/c1-9(18)17(19)11-3-5-12(6-4-11)20-14-7-2-10(15)8-13(14)16/h2-8,19H,1H3", "smiles": "CC(=O)N(O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3213078, "pref_name": "2-ETHOXY-4,6-DIFLUOROPYRIMIDINE", "inchikey": "SGVUAJWRAOSPNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6F2N2O/c1-2-11-6-9-4(7)3-5(8)10-6/h3H,2H2,1H3", "smiles": "CCOc1nc(F)cc(F)n1"}, {"compound_id": 2134251, "pref_name": "CHLOROPROCAINE", "inchikey": "VDANGULDQQJODZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3", "smiles": "CCN(CC)CCOC(=O)c1ccc(N)cc1Cl"}, {"compound_id": 3442778, "pref_name": "3,5-BIS-(4-CHLORO-PHENYL)-THIOMORPHOLINE 1,1-DIOXIDE", "inchikey": "XDDLYWOSAJDFKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl2NO2S/c17-13-5-1-11(2-6-13)15-9-22(20,21)10-16(19-15)12-3-7-14(18)8-4-12/h1-8,15-16,19H,9-10H2", "smiles": "Clc1ccc(cc1)C2CS(=O)(=O)CC(N2)c3ccc(Cl)cc3"}, {"compound_id": 3212133, "pref_name": "2-(ETHYL(4-FORMYL-3-METHYLPHENYL)AMINO)ETHYL 3-(TRICHLOROMETHYL)BENZOATE", "inchikey": "CFBXNTURAPEGTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl3NO3/c1-3-24(18-8-7-16(13-25)14(2)11-18)9-10-27-19(26)15-5-4-6-17(12-15)20(21,22)23/h4-8,11-13H,3,9-10H2,1-2H3", "smiles": "CCN(CCOC(=O)c1cc(ccc1)C(Cl)(Cl)Cl)c1cc(C)c(C=O)cc1"}, {"compound_id": 3432278, "pref_name": "MEPRONIL", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)", "smiles": "CC(C)Oc1cccc(NC(=O)c2ccccc2C)c1"}, {"compound_id": 3434536, "pref_name": "(E/Z)-2-(ISOPROPYLCARBAMOYL)-5-CHLORO-N'-((FURAN-2-YL)METHYLENE)-BENZOHYDRAZIDE", "inchikey": "QCYIMTIBTDAEOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3O3/c1-10(2)19-15(21)13-6-5-11(17)8-14(13)16(22)20-18-9-12-4-3-7-23-12/h3-10H,1-2H3,(H,19,21)(H,20,22)", "smiles": "CC(C)NC(=O)c1ccc(Cl)cc1C(=O)N\\N=C\\c2occc2"}, {"compound_id": 3226484, "pref_name": "2-HYDROXYETHYL LACTATE", "inchikey": "YVOWOLLEVWDWOH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O4/c1-4(7)5(8)9-3-2-6/h4,6-7H,2-3H2,1H3", "smiles": "O=C(OCCO)C(O)C"}, {"compound_id": 3216845, "pref_name": "3-FLUOROSTYRENE", "inchikey": "ZJSKEGAHBAHFON-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7F/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2", "smiles": "FC1=CC=CC(C=C)=C1"}, {"compound_id": 3200303, "pref_name": "4,5-DIMETHYLISOXAZOL-3-AMINE", "inchikey": "VPANVNSDJSUFEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O/c1-3-4(2)8-7-5(3)6/h1-2H3,(H2,6,7)", "smiles": "Cc1c(C)c(N)no1"}, {"compound_id": 3448578, "pref_name": "6-METHYL-2-OXO-2H-PYRAN-4-YL 3-(3-CHLOROPHENYL)ACRYLATE", "inchikey": "BTCAQYTTWYYKPN-AATRIKPKSA-N", "inchi": "InChI=1S/C15H11ClO4/c1-10-7-13(9-15(18)19-10)20-14(17)6-5-11-3-2-4-12(16)8-11/h2-9H,1H3/b6-5+", "smiles": "CC1=CC(=CC(=O)O1)OC(=O)\\C=C\\c2cccc(Cl)c2"}, {"compound_id": 3193534, "pref_name": "3,4-DIHYDRO-7-METHYL-1,4-OXAZEPIN-5(2H)-ONE", "inchikey": "LQOSMNPESNBCQK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9NO2/c1-5-4-6(8)7-2-3-9-5/h4H,2-3H2,1H3,(H,7,8)", "smiles": "O=C1C=C(OCCN1)C"}, {"compound_id": 3218679, "pref_name": "ACETAMIDE, N,N'-(9,10-DIHYDRO-4,5-DINITRO-9,10-DIOXO-1,8-ANTHRACENEDIYL)BIS-", "inchikey": "QZNQEOQENXBFPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4O8/c1-7(23)19-9-3-5-11(21(27)28)15-13(9)17(25)14-10(20-8(2)24)4-6-12(22(29)30)16(14)18(15)26/h3-6H,1-2H3,(H,19,23)(H,20,24)", "smiles": "CC(=O)Nc1ccc(c2c1C(=O)c1c(NC(=O)C)ccc(c1C2=O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3440844, "pref_name": "5-[3-CHLORO-5-(4-ETHOXYPHENYL)THIOPHEN-2-YL]-3-(2,6-DIFLUOROPHENYL)-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "WNNCZSVANIHWQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClF2N3OS/c1-3-28-13-9-7-12(8-10-13)17-11-14(22)19(29-17)21-25-20(26-27(21)2)18-15(23)5-4-6-16(18)24/h4-11H,3H2,1-2H3", "smiles": "CCOc1ccc(cc1)c2cc(Cl)c(s2)c3nc(nn3C)c4c(F)cccc4F"}, {"compound_id": 3246370, "pref_name": "1,1-DIETHOXYTRIDECANE", "inchikey": "XWXXXLODHHHRGE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H36O2/c1-4-7-8-9-10-11-12-13-14-15-16-17(18-5-2)19-6-3/h17H,4-16H2,1-3H3", "smiles": "O(CC)C(OCC)CCCCCCCCCCCC"}, {"compound_id": 3238528, "pref_name": "PYROXYCHLOR", "inchikey": "RPCKKUFLSMORHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl4NO/c1-13-6-3-4(7(9,10)11)2-5(8)12-6/h2-3H,1H3", "smiles": "COc1cc(cc(Cl)n1)C(Cl)(Cl)Cl"}, {"compound_id": 3432903, "pref_name": 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"inchi": "InChI=1S/C8H6F12O5/c9-3(10,1-21)23-5(13,14)7(17,18)25-8(19,20)6(15,16)24-4(11,12)2-22/h21-22H,1-2H2", "smiles": "OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)CO"}, {"compound_id": 3449385, "pref_name": "(Z)-2-ETHOXYETHYL 3-(4-((2-CHLOROTHIAZOL-5-YL)METHOXY)BENZYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "SLKDNQRYGCKYDO-VXPUYCOJSA-N", "inchi": "InChI=1S/C22H26ClN3O4S/c1-4-28-9-10-29-21(27)19(11-24)20(15(2)3)25-12-16-5-7-17(8-6-16)30-14-18-13-26-22(23)31-18/h5-8,13,15,25H,4,9-10,12,14H2,1-3H3/b20-19-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(OCc2cnc(Cl)s2)cc1)\\C(C)C)\\C#N"}, {"compound_id": 3225940, "pref_name": "4-(CHLORODIMETHYLSILYL)BUTYRONITRILE", "inchikey": "GPIARXZSVWTOMD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12ClNSi/c1-9(2,7)6-4-3-5-8/h3-4,6H2,1-2H3", "smiles": "N#CCCC[Si](Cl)(C)C"}, {"compound_id": 3213341, "pref_name": "IODOACETIC ACID", "inchikey": "JDNTWHVOXJZDSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)", "smiles": "OC(=O)CI"}, {"compound_id": 3235244, "pref_name": "SULFACHLOROPYRIDAZINE", "inchikey": "XOXHILFPRYWFOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)", "smiles": "c1cc(ccc1N)S(=O)(=O)Nc2ccc(nn2)Cl"}, {"compound_id": 3429177, "pref_name": "(S)-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE ", "inchikey": "OWOHLURDBZHNGG-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1", "smiles": "O=C1CNC(=O)[C@@H]2CCCN12"}, {"compound_id": 3202556, "pref_name": "2-PROPYLPYRIDINE 1-OXIDE", "inchikey": "AEMUJNMHHWNVSA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5H2,1H3", "smiles": "[O-][N+]=1C=CC=CC1CCC"}, {"compound_id": 3257313, "pref_name": "(E)-9-TRICOSENE", "inchikey": "IGOWHGRNPLFNDJ-HTXNQAPBSA-N", "inchi": "InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3/b19-17+", "smiles": "CCCCCCCCCCCCCC=CCCCCCCCC"}, 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"InChI=1/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2", "smiles": "ClC\\C=C/Cl"}, {"compound_id": 3449736, "pref_name": "2-(4-BENZYLPHENOXY)ACETALDEHYDE O-ISOPROPYL OXIME", "inchikey": "AZOIQYGYIVNADC-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H21NO2/c1-15(2)21-19-12-13-20-18-10-8-17(9-11-18)14-16-6-4-3-5-7-16/h3-12,15H,13-14H2,1-2H3/b19-12+", "smiles": "CC(C)O\\N=C\\COc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3439736, "pref_name": "3-(2-((PIPERIDIN-1-YL)METHYLAMINO)-6-(2-CHLOROPHENYL)PYRIMIDIN-4-YL)-6-BROMO-2H-CHROMEN-2-ONE", "inchikey": "XJLHFPWQVHOXRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22BrClN4O2/c26-17-8-9-23-16(12-17)13-19(24(32)33-23)22-14-21(18-6-2-3-7-20(18)27)29-25(30-22)28-15-31-10-4-1-5-11-31/h2-3,6-9,12-14H,1,4-5,10-11,15H2,(H,28,29,30)", "smiles": "Clc1ccccc1c2cc(nc(NCN3CCCCC3)n2)C4=Cc5cc(Br)ccc5OC4=O"}, {"compound_id": 3210895, "pref_name": "AM251", "inchikey": "BUZAJRPLUGXRAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)", "smiles": "CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I"}, {"compound_id": 3242876, "pref_name": "HYDRAZINE, (2-CHLORO-4,6-DIMETHYLPHENYL)-", "inchikey": "UVEBHBUGJCCFRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11ClN2/c1-5-3-6(2)8(11-10)7(9)4-5/h3-4,11H,10H2,1-2H3", "smiles": "Cc1cc(Cl)c(NN)c(C)c1"}, {"compound_id": 3217809, "pref_name": "11,14-DIOXA-2,9-DIAZAHEPTADEC-16-ENOIC ACID, 4,4,6,16-TETRAMETHYL-10,15-DIOXO-, 2-[(2-METHYL-1-OXO-2-PROPEN-1-YL)OXY]ETHYL ESTER", "inchikey": "UEKHZPDUBLCUHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38N2O8/c1-16(2)19(26)30-10-12-32-21(28)24-9-8-18(5)14-23(6,7)15-25-22(29)33-13-11-31-20(27)17(3)4/h18H,1,3,8-15H2,2,4-7H3,(H,24,28)(H,25,29)", "smiles": "CC(CCNC(=O)OCCOC(=O)C(C)=C)CC(C)(C)CNC(=O)OCCOC(=O)C(C)=C"}, {"compound_id": 3199521, "pref_name": 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"MKCGJVHPAAOYJV-OJIBOGMVSA-N", "inchi": "InChI=1S/C39H60O15/c1-8-9-10-11-12-13-14-15-16-17-18-19-32(44)47-22-31-34(50-25(4)41)35(51-26(5)42)36(52-27(6)43)39(53-31)54-38-33-23(2)30(49-24(3)40)20-28(33)29(21-48-38)37(45)46-7/h21,23,28,30-31,33-36,38-39H,8-20,22H2,1-7H3/t23-,28+,30-,31+,33+,34+,35-,36+,38-,39-/m0/s1", "smiles": "CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3C[C@H](OC(=O)C)[C@H](C)[C@@H]23)C(=O)OC)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C"}, {"compound_id": 3251974, "pref_name": "TRIBUTYLTIN ISOOCTYLTHIOACETATE", "inchikey": "HLDIKSNAOWJKSQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H20O2S.3C4H9.Sn/c1-9(2,3)10(4,5)7-13-6-8(11)12;3*1-3-4-2;/h6-7H2,1-5H3,(H,11,12);3*1,3-4H2,2H3;/q;;;;+1/p-1", "smiles": "CCCC[Sn](|[O]C(=O)CSCC(C)(C)C(C)(C)C)(CCCC)CCCC"}, {"compound_id": 3241552, "pref_name": "(S)-3-AMINO-4-(2-NAPHTHYLAMINO)-4-OXOBUTYRIC ACID", "inchikey": "YRMVHTZHFWHHIU-LBPRGKRZSA-N", "inchi": "InChI=1/C14H14N2O3/c15-12(8-13(17)18)14(19)16-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,15H2,(H,16,19)(H,17,18)", "smiles": "O=C(O)CC(N)C(=O)NC=1C=CC=2C=CC=CC2C1"}, {"compound_id": 3219260, "pref_name": "AMITRIPTYLINE EMBONATE", "inchikey": "FRYYNPIESGDSLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O6.C20H23N/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-6,8-12H,7,13-15H2,1-2H3", "smiles": "CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12.OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(=CC3=CC=CC=C23)C(O)=O)=C1O"}, {"compound_id": 3430651, "pref_name": "(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-(4-CARBOXYBENZYLOXY)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID", "inchikey": "QXSWUKPNTZLCHU-RDDJMYFXSA-N", "inchi": "InChI=1S/C38H54O5/c1-33(2)18-20-38(32(41)42)21-19-36(6)26(27(38)22-33)12-13-29-35(5)16-15-30(34(3,4)28(35)14-17-37(29,36)7)43-23-24-8-10-25(11-9-24)31(39)40/h8-12,27-30H,13-23H2,1-7H3,(H,39,40)(H,41,42)/t27-,28-,29+,30-,35-,36+,37+,38-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccc(cc6)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3445133, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 4-CHLORO-3-NITROBENZOATE", "inchikey": "NPXCVIODFSNHMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClN2O6/c18-13-6-5-10(9-14(13)20(24)25)17(23)26-8-7-19-15(21)11-3-1-2-4-12(11)16(19)22/h1-6,9H,7-8H2", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3240383, "pref_name": "9-ETHYLCARBAZOLE", "inchikey": "PLAZXGNBGZYJSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h3-10H,2H2,1H3", "smiles": "CCn1c2ccccc2c2ccccc12"}, {"compound_id": 3208670, "pref_name": "RICININE", 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"CCc1cc2c(s1)-n3c(nnc3CN=C2c4ccccc4Cl)C"}, {"compound_id": 3213707, "pref_name": "ATIBEPRONE", "inchikey": "HQTNJPCZUQAYAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3", "smiles": "CC(C)c1sc(COc2ccc3C(=C(C)C(=O)Oc3c2)C)nn1"}, {"compound_id": 2123116, "pref_name": "AZATHIOPRINE", "inchikey": "LMEKQMALGUDUQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)", "smiles": "Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12"}, {"compound_id": 2125559, "pref_name": "UNOPROSTONE ISOPROPYL", "inchikey": "XXUPXHKCPIKWLR-JHUOEJJVSA-N", "inchi": "InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1", "smiles": "CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O"}, {"compound_id": 3247465, "pref_name": "MONTIRELIN HYDRATE", "inchikey": "RSHMQGIMHQPMEB-KDSSVLPPSA-N", "inchi": "InChI=1S/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)/t9-,11+,12?,13+/m1/s1", "smiles": "C[C@H]1SCC(NC1=O)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N3CCC[C@H]3C(N)=O"}, {"compound_id": 3220364, "pref_name": "2,4-PENTANEDIONE, 1-PHENYL-", "inchikey": "NROOHYGFTHTDFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-9(12)7-11(13)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3", "smiles": "CC(=O)CC(=O)Cc1ccccc1"}, {"compound_id": 2318870, "pref_name": "PCS-499", "inchikey": "NSMXQKNUPPXBRG-WHPHVCHMSA-N", "inchi": "InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m0/s1/i1D3,6D2", "smiles": "[2H]C([2H])([2H])[C@H](O)C([2H])([2H])CCCn1c(=O)c2c(ncn2C)n(C)c1=O"}, {"compound_id": 3448610, "pref_name": "THAXTOMIN C", "inchikey": "IAIWBAHUWORDTI-WMZOPIPTSA-N", "inchi": "InChI=1S/C21H20N4O4/c1-24-18(11-14-12-22-15-8-5-9-17(19(14)15)25(28)29)20(26)23-16(21(24)27)10-13-6-3-2-4-7-13/h2-9,12,16,18,22H,10-11H2,1H3,(H,23,26)/t16-,18-/m0/s1", "smiles": "CN1[C@@H](Cc2c[nH]c3cccc(c23)[N+](=O)[O-])C(=O)N[C@@H](Cc4ccccc4)C1=O"}, {"compound_id": 3240854, "pref_name": "5-BROMOPENTYL ACETATE", "inchikey": "JIHJLQWUVZUKCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13BrO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3", "smiles": "CC(=O)OCCCCCBr"}, {"compound_id": 3205479, "pref_name": "ETHYL N-BUTYLCARBAMATE", "inchikey": "BQBKYSPXQYHTIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO2/c1-3-5-6-8-7(9)10-4-2/h3-6H2,1-2H3,(H,8,9)", "smiles": "CCCCNC(=O)OCC"}, {"compound_id": 3200624, "pref_name": "HEXYL 3-MERCAPTOBUTANOATE", "inchikey": "HDYQKQAKXIPCAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2S/c1-3-4-5-6-7-12-10(11)8-9(2)13/h9,13H,3-8H2,1-2H3", "smiles": "CCCCCCOC(=O)CC(C)S"}, {"compound_id": 3448974, "pref_name": "3-(4-IODOPHENYL)-1,1-DIMETHYLUREA", "inchikey": "QXWBCYDYAGDZBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11IN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)", "smiles": "CN(C)C(=O)Nc1ccc(I)cc1"}, {"compound_id": 3430644, "pref_name": "(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-BENZYL 10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLATE ", "inchikey": "BXPBVHNXTDZAAM-GBVPUKILSA-N", "inchi": "InChI=1S/C37H54O3/c1-32(2)19-21-37(31(39)40-24-25-11-9-8-10-12-25)22-20-35(6)26(27(37)23-32)13-14-29-34(5)17-16-30(38)33(3,4)28(34)15-18-36(29,35)7/h8-13,27-30,38H,14-24H2,1-7H3/t27-,28-,29+,30-,34-,35+,36+,37-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCc6ccccc6"}, {"compound_id": 3426820, "pref_name": "DL-ANABASINE", "inchikey": "MTXSIJUGVMTTMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2", "smiles": "C1CCC(NC1)c2cccnc2"}, {"compound_id": 3237659, "pref_name": "4-CYCLOPENTYL-2-METHYLCYCLOHEXAN-1-ONE", "inchikey": "IBGOXTNJMGIEOB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O/c1-9-8-11(6-7-12(9)13)10-4-2-3-5-10/h9-11H,2-8H2,1H3", "smiles": "O=C1CCC(CC1C)C2CCCC2"}, {"compound_id": 3204653, "pref_name": "9-ETHYL-3-NITRO-9H-CARBAZOLE", "inchikey": "WONHLSYSHMRRGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O2/c1-2-15-13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15/h3-9H,2H2,1H3", "smiles": "CCn1c2ccccc2c2cc(ccc12)N(=O)=O"}, {"compound_id": 3203241, "pref_name": "BIFENOX", "inchikey": "SUSRORUBZHMPCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3", "smiles": "COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]"}, {"compound_id": 3235774, "pref_name": "2-OCTYLDODECYL 5-OXO-L-PROLINATE", "inchikey": "HQWLBRJUMWPIOA-WCSIJFPASA-N", "inchi": "InChI=1S/C25H47NO3/c1-3-5-7-9-11-12-14-16-18-22(17-15-13-10-8-6-4-2)21-29-25(28)23-19-20-24(27)26-23/h22-23H,3-21H2,1-2H3,(H,26,27)/t22-,23-/m0/s1", "smiles": "CCCCCCCCCCC(CCCCCCCC)COC(=O)C1CCC(=O)N1"}, {"compound_id": 3208610, "pref_name": "(OCTAHYDRO-4,7-METHANO-1H-INDENEDIYL)BIS(METHYLENE) BISMETHACRYLATE", "inchikey": "XQRRTDNMGYNGRY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H28O4/c1-12(2)18(21)23-10-20(11-24-19(22)13(3)4)8-7-16-14-5-6-15(9-14)17(16)20/h14-17H,1,3,5-11H2,2,4H3", "smiles": "O=C(OCC1(COC(=O)C(=C)C)CCC2C3CCC(C3)C21)C(=C)C"}, {"compound_id": 3435842, "pref_name": "3-PHENYL-1H-PYRAZOLO[4,3-D]PYRIMIDIN-7(6H)-ONE", "inchikey": "GLLZFADCRQQBOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N4O/c16-11-10-9(12-6-13-11)8(14-15-10)7-4-2-1-3-5-7/h1-6H,(H,14,15)(H,12,13,16)", "smiles": "O=C1NC=Nc2c(n[nH]c12)c3ccccc3"}, {"compound_id": 3244985, "pref_name": "2-METHOXY-5-TRIFLUOROMETHOXYBENZYLAMINE", "inchikey": "JGFONUZHXXBGTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10F3NO2/c1-14-8-3-2-7(4-6(8)5-13)15-9(10,11)12/h2-4H,5,13H2,1H3", "smiles": "COc1ccc(cc1CN)OC(F)(F)F"}, {"compound_id": 3450262, "pref_name": "4-M-TOLYL-1H-BENZO[D][1,2]OXAZINE", "inchikey": "VDLFMVQUPZORQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c1-11-5-4-7-12(9-11)15-14-8-3-2-6-13(14)10-17-16-15/h2-9H,10H2,1H3", "smiles": "Cc1cccc(c1)C2=NOCc3ccccc23"}, {"compound_id": 3433788, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2,2,2-TRIFLUOROETHYL OXALATE", "inchikey": "HYCVZTIMZQRJCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H8BrClF6N2O4/c18-11-10(5-26)12(8-1-3-9(19)4-2-8)27(13(11)17(23,24)25)7-31-15(29)14(28)30-6-16(20,21)22/h1-4H,6-7H2", "smiles": "FC(F)(F)COC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3448920, "pref_name": "N-{5-[2-(N,N-DIMETHYLSULFAMOYL)-4,5-DIMETHOXY-BENZYL]-1,3,4-THIADIAZOL-2-YL}-N-(P-CHLOROPHENYL)AMINE", "inchikey": "WVAVWECPYOIWOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4O4S2/c1-24(2)30(25,26)17-11-16(28-4)15(27-3)9-12(17)10-18-22-23-19(29-18)21-14-7-5-13(20)6-8-14/h5-9,11H,10H2,1-4H3,(H,21,23)", "smiles": "COc1cc(Cc2nnc(Nc3ccc(Cl)cc3)s2)c(cc1OC)S(=O)(=O)N(C)C"}, {"compound_id": 2324378, "pref_name": "MIRAMISTIN ION", "inchikey": "YEAYHNRJRKXWNV-UHFFFAOYSA-O", "inchi": "InChI=1S/C26H46N2O/c1-4-5-6-7-8-9-10-11-12-13-17-21-26(29)27-22-18-23-28(2,3)24-25-19-15-14-16-20-25/h14-16,19-20H,4-13,17-18,21-24H2,1-3H3/p+1", "smiles": "CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1"}, {"compound_id": 3260963, "pref_name": "(-)-BISOPROLOL, O-DEISOPROPYL", "inchikey": "AIGGWEPYIOOYLI-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H25NO4/c1-12(2)16-9-14(18)11-20-15-5-3-13(4-6-15)10-19-8-7-17/h3-6,12,14,16-18H,7-11H2,1-2H3/t14-/m0/s1", "smiles": "CC(C)NC[C@@H](COc1ccc(cc1)COCCO)O"}, {"compound_id": 3223130, "pref_name": "2,3-BIS[(1-OXOOCTYL)OXY]PROPYL PALMITATE", "inchikey": "DOGUBKIAUPWEJM-UHFFFAOYSA-N", "inchi": "InChI=1/C35H66O6/c1-4-7-10-13-14-15-16-17-18-19-20-23-25-28-34(37)40-31-32(41-35(38)29-26-22-12-9-6-3)30-39-33(36)27-24-21-11-8-5-2/h32H,4-31H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC"}, {"compound_id": 3457598, "pref_name": "ACONITANE-3,8,13,14,15-PENTOL,20-ETHYL-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY-14-BENZOATE,3,8,13,15-TETRAACETATE(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)", "inchikey": "OBOGIPHSFWTZPA-LMCMPINASA-N", "inchi": "InChI=1S/C40H53NO14/c1-10-41-18-37(19-47-6)26(51-20(2)42)16-27(48-7)39-25-17-38(54-22(4)44)33(53-36(46)24-14-12-11-13-15-24)28(25)40(55-23(5)45,35(34(38)50-9)52-21(3)43)29(32(39)41)30(49-8)31(37)39/h11-15,25-35H,10,16-19H2,1-9H3/t25-,26-,27+,28-,29-,30+,31-,32?,33-,34+,35+,37+,38-,39+,40-/m1/s1", "smiles": "CCN1C[C@]2(COC)[C@@H](C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(OC(=O)C)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@](OC(=O)C)([C@@H](OC(=O)C)[C@@H]6OC)[C@H]([C@H](OC)[C@H]23)C14)OC(=O)C"}, {"compound_id": 3222096, "pref_name": "N,N-DIMETHYL-5-[5-OXO-2-(TRIFLUOROMETHYL)PHENOTHIAZIN-10-YL]PENTAN-1-AMINE", "inchikey": "GRTMVBFSTRAPKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23F3N2OS/c1-24(2)12-6-3-7-13-25-16-8-4-5-9-18(16)27(26)19-11-10-15(14-17(19)25)20(21,22)23/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3", "smiles": "CN(C)CCCCCN1c2ccccc2S(=O)c2ccc(cc12)C(F)(F)F"}, {"compound_id": 3237188, "pref_name": "2-PHENYLETHYL 2-ETHYL-2-BUTENOATE", "inchikey": "RCGVVLWESIDPJT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O2/c1-3-13(4-2)14(15)16-11-10-12-8-6-5-7-9-12/h3,5-9H,4,10-11H2,1-2H3", "smiles": "O=C(OCCC=1C=CC=CC1)C(=CC)CC"}, {"compound_id": 3209282, "pref_name": "1,3,2-DIOXAPHOSPHORINANE, 5,5-BIS(BROMOMETHYL)-2-CHLORO-", "inchikey": "NKWWWOFFAOIWBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Br2ClO2P/c6-1-5(2-7)3-9-11(8)10-4-5/h1-4H2", "smiles": "ClP1OCC(CBr)(CBr)CO1"}, {"compound_id": 3257412, "pref_name": "TRISODIUM 5-[(3-CARBOXYLATO-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)(2,6-DICHLORO-3-SULPHONATOPHENYL)METHYL]-2-HYDROXY-3-METHYLBENZOATE", "inchikey": "FUIZKNBTOOKONL-UHFFFAOYSA-K", "inchi": "InChI=1/C23H16Cl2O9S.3Na/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34;;;/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC(C=C(C1=O)C)=C(C=2C=C(C(=O)[O-])C(O)=C(C2)C)C=3C(Cl)=CC=C(C3Cl)S(=O)(=O)[O-]"}, {"compound_id": 3214347, "pref_name": "NONYLTRIMETHYLAMMONIUM", "inchikey": "ZVFDPYZBJGKPII-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28N/c1-5-6-7-8-9-10-11-12-13(2,3)4/h5-12H2,1-4H3/q+1", "smiles": "CCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3450778, "pref_name": "2-(4-CHLORO-2-FLUOROPHENYL)-1,2-DIHYDRO-[1,2,4]TRIAZOLO[1,5-A][1,3,5]TRIAZIN-7-AMINE", "inchikey": "MHMUTXAMWNMJNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClFN6/c11-5-1-2-6(7(12)3-5)8-16-10-15-4-14-9(13)18(10)17-8/h1-4,8,17H,(H2,13,14,15,16)", "smiles": "NC1=NC=NC2=NC(NN12)c3ccc(Cl)cc3F"}, {"compound_id": 3431431, "pref_name": "4-(CYCLOHEXYLMETHYL)-6-(2-METHOXYPYRIMIDIN-5-YL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "ZAQHYCXHOUDTOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N6O3/c1-33-25-27-14-19(15-28-25)20-7-8-21-23(30-20)31(16-18-5-3-2-4-6-18)24(32)22(29-21)26-13-17-9-11-34-12-10-17/h7-8,14-15,17-18H,2-6,9-13,16H2,1H3,(H,26,29)", "smiles": "COc1ncc(cn1)c2ccc3N=C(NCC4CCOCC4)C(=O)N(CC5CCCCC5)c3n2"}, {"compound_id": 3245065, "pref_name": "N-ALLYL-3-(TRIFLUOROMETHYL)ANILINE", "inchikey": "DGJLLKBHFCFOOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10F3N/c1-2-6-14-9-5-3-4-8(7-9)10(11,12)13/h2-5,7,14H,1,6H2", "smiles": "FC(F)(F)C=1C=CC=C(C1)NCC=C"}, {"compound_id": 2323798, "pref_name": "SOLIFENACIN SUCCINATE", "inchikey": "RXZMMZZRUPYENV-VROPFNGYSA-N", "inchi": "InChI=1S/C23H26N2O2.C4H6O4/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19;5-3(6)1-2-4(7)8/h1-9,18,21-22H,10-16H2;1-2H2,(H,5,6)(H,7,8)/t21-,22-;/m0./s1", "smiles": "O=C(O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1"}, {"compound_id": 2322456, "pref_name": "4-IMIDAZOLECARBOXYLIC ACID", "inchikey": "NKWCGTOZTHZDHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)", "smiles": "O=C(O)c1c[nH]cn1"}, {"compound_id": 3452366, "pref_name": "4-(4-METHYLBENZYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "YKZZIAVEDZATMK-ODLFYWEKSA-N", "inchi": "InChI=1S/C18H13NO2/c1-12-6-8-13(9-7-12)11-19-16-10-17(20)18(21)15-5-3-2-4-14(15)16/h2-11H,1H3/b19-11-", "smiles": "Cc1ccc(\\C=N/C2=CC(=O)C(=O)c3ccccc23)cc1"}, {"compound_id": 3223254, "pref_name": "P,P'-BIS(UNDECAFLUOROCYCLOHEXANEMETHANOL) PYROPHOSPHATE", "inchikey": "GKZGVKOYWVHHLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6F22O7P2/c15-3(5(17,18)9(25,26)13(33,34)10(27,28)6(3,19)20)1-41-44(37,38)43-45(39,40)42-2-4(16)7(21,22)11(29,30)14(35,36)12(31,32)8(4,23)24/h1-2H2,(H,37,38)(H,39,40)", "smiles": "C(C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)F)OP(=O)(O)OP(=O)(O)OCC2(C(C(C(C(C2(F)F)(F)F)(F)F)(F)F)(F)F)F"}, {"compound_id": 2321021, "pref_name": "TETRAHYDROCANNABIVARIN", "inchikey": "ZROLHBHDLIHEMS-HUUCEWRRSA-N", "inchi": "InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3/t14-,15-/m1/s1", "smiles": "CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21"}, {"compound_id": 3245582, "pref_name": "MONENSIN, MONOSODIUM SALT", "inchikey": "XOIQMTLWECTKJL-UHFFFAOYSA-M", "inchi": "InChI=1/C36H62O11.Na/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40;/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40);/q;+1/p-1", "smiles": "CCC1(CCC(O1)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C(OC)C(C)C(=O)O[Na])O2)C4OC(CC4C)C5OC(O)(CO)C(C)CC5C"}, {"compound_id": 3250767, "pref_name": "BENZENESULFONIC ACID, 3-AMINO-5-CHLORO-4-METHYL-", "inchikey": "RSCRGMCYBCTJGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClNO3S/c1-4-6(8)2-5(3-7(4)9)13(10,11)12/h2-3H,9H2,1H3,(H,10,11,12)", "smiles": "Cc1c(N)cc(cc1Cl)S(=O)(=O)O"}, {"compound_id": 3433546, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(Z)-KETOXIME N-O-BUTYL ETHER", "inchikey": "RZBLAEDHVXNGPL-PUUZLYKASA-N", "inchi": "InChI=1S/C17H29NO/c1-6-7-13-19-18-15(3)10-11-16-14(2)9-8-12-17(16,4)5/h9-11,16H,6-8,12-13H2,1-5H3/b11-10+,18-15-", "smiles": "CCCCO\\N=C(\\C)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3442404, "pref_name": "3-(4-CHLORO-2-FLUORO-5-HYDROXYPHENYL)-7-METHYL-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(7H)-ONE", "inchikey": "GURWUMWSABURIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClFN5O2/c1-17-10-5(4-14-17)11(20)18(16-15-10)8-3-9(19)6(12)2-7(8)13/h2-4,19H,1H3", "smiles": "Cn1ncc2C(=O)N(N=Nc12)c3cc(O)c(Cl)cc3F"}, {"compound_id": 3256273, "pref_name": "DESMETHYLMAPROTILINE", "inchikey": "IFHUOEQJTQWFGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-4,6-9,14H,5,10-13,20H2", "smiles": "NCCCC12CCC(c3ccccc13)c1ccccc21"}, {"compound_id": 3252516, "pref_name": "CHLOROPHENYLMAGNESIUM", "inchikey": "GQONLASZRVFGHI-UHFFFAOYSA-M", "inchi": "InChI=1/C6H5.ClH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1/rC6H5ClMg/c7-8-6-4-2-1-3-5-6/h1-5H", "smiles": "Cl[Mg]c1ccccc1"}, {"compound_id": 3195075, "pref_name": "BENZOIC ACID, 4-CHLORO-, ETHYL ESTER", "inchikey": "RWBYCMPOFNRISR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3260887, "pref_name": "2-AMINO-5-[[3-[3-AMINO-6-[(1-ETHYLPYRROLIDIN-2-YL)METHYLCARBAMOYL]-2-ETHYLSULFONYL-6-HYDROXY-5-METHOXYCYCLOHEXA-2,4-DIEN-1-YL]SULFANYL-1-(CARBOXYMETHYLAMINO)-1-OXOPROPAN-2-YL]AMINO]-5-OXOPENTANOIC ACID  (AMISULPRIDE-MET 43 -692)", "inchikey": "LVNLWHDCVLQYNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H44N6O11S2/c1-4-33-10-6-7-15(33)12-31-26(40)27(41)19(44-3)11-17(29)22(46(42,43)5-2)23(27)45-14-18(24(37)30-13-21(35)36)32-20(34)9-8-16(28)25(38)39/h11,15-16,18,23,41H,4-10,12-14,28-29H2,1-3H3,(H,30,37)(H,31,40)(H,32,34)(H,35,36)(H,38,39)", "smiles": "S(=O)(C1=C(C=C(C(C(NCC2N(CC)CCC2)=O)(O)C1SCC(C(NCC(O)=O)=O)NC(CCC(C(O)=O)N)=O)OC)N)(CC)=O"}, {"compound_id": 3256978, "pref_name": "2,4,6-TRIS(1-PHENYLETHYL)PHENOL", "inchikey": "BYLSIPUARIZAHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C30H30O/c1-21(24-13-7-4-8-14-24)27-19-28(22(2)25-15-9-5-10-16-25)30(31)29(20-27)23(3)26-17-11-6-12-18-26/h4-23,31H,1-3H3", "smiles": "OC=1C(=CC(=CC1C(C=2C=CC=CC2)C)C(C=3C=CC=CC3)C)C(C=4C=CC=CC4)C"}, {"compound_id": 3450184, "pref_name": "(+)-(R)-1-(1-PHENYLETHYL)-3-(4-(TRIFLUOROMETHYL)PHENYL)UREA ", "inchikey": "RSRUKKAYNFZYGD-LLVKDONJSA-N", "inchi": "InChI=1S/C16H15F3N2O/c1-11(12-5-3-2-4-6-12)20-15(22)21-14-9-7-13(8-10-14)16(17,18)19/h2-11H,1H3,(H2,20,21,22)/t11-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccc(cc1)C(F)(F)F)c2ccccc2"}, {"compound_id": 3209262, "pref_name": "4'-HYDROXY-3 , 3' , 4 , 5'-TETRACHLOROBIPHENYL", "inchikey": "RQGVZEFZWFEKQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4O/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5,17H", "smiles": "Oc1c(Cl)cc(cc1Cl)c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3428332, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-2,5-DIOXO-3-THIOPHEN-2-YLMETHYL-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "LUUWJJACSHEKHE-UQQQWYQISA-N", "inchi": "InChI=1S/C29H34N4O4S/c1-4-6-10-26-30-18-23(32(26)19-21-11-13-22(14-12-21)28(35)37-3)17-25-27(34)31(15-7-5-2)29(36)33(25)20-24-9-8-16-38-24/h8-9,11-14,16-18H,4-7,10,15,19-20H2,1-3H3/b25-17-", "smiles": "CCCCN1C(=O)N(Cc2cccs2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 2324256, "pref_name": "LISINOPRIL", "inchikey": "CZRQXSDBMCMPNJ-ZUIPZQNBSA-N", "inchi": "InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1", "smiles": "NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O"}, {"compound_id": 3451131, "pref_name": "3-ACRIDIN-9-YLMETHYL-5-(4-METHOXY-BENZYLIDENE)-THIAZOLIDINE-2,4-DIONE", "inchikey": "FLAXUCNGMHUAOV-UCQKPKSFSA-N", "inchi": "InChI=1S/C25H18N2O3S/c1-30-17-12-10-16(11-13-17)14-23-24(28)27(25(29)31-23)15-20-18-6-2-4-8-21(18)26-22-9-5-3-7-19(20)22/h2-14H,15H2,1H3/b23-14-", "smiles": "COc1ccc(\\C=C\\2/SC(=O)N(Cc3c4ccccc4nc5ccccc35)C2=O)cc1"}, {"compound_id": 3219006, "pref_name": "ENDOXIFEN, (E)-", "inchikey": "MHJBZVSGOZTKRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3", "smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1"}, {"compound_id": 3123028, "pref_name": "TIGOZERTINIB", "inchikey": "LIMFPAAAIVQRRD-BCGVJQADSA-N", "inchi": "InChI=1S/C28H37FN6O3S/c1-17(2)20-6-7-24(35-14-19(18(35)3)16-39(5,36)37)22-13-31-27(12-21(20)22)32-26-8-10-30-28(33-26)34-11-9-25(38-4)23(29)15-34/h6-8,10,12-13,17-19,23,25H,9,11,14-16H2,1-5H3,(H,30,31,32,33)/t18-,19-,23+,25-/m1/s1", "smiles": "CO[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)C[C@@H]1F"}, {"compound_id": 2324397, "pref_name": "ALVIMOPAN", "inchikey": "UPNUIXSCZBYVBB-JVFUWBCBSA-N", "inchi": "InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1", "smiles": "C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1"}, {"compound_id": 3255281, "pref_name": "TETRACOSANE", "inchikey": "POOSGDOYLQNASK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3", "smiles": "C(CCCC)CCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3428640, "pref_name": "PENTANEDIOIC ACID MONO-[(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-(4-CARBOXY-BUTYRYLOXYMETHYL)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYL-ICOSAHYDRO-CYCLOPENTA[A]CHRYSEN-9-YL] ESTER ", "inchikey": "CAPXIRLVYYCYBL-FDFTVIMQSA-N", "inchi": "InChI=1S/C40H64O8/c1-25(2)26-16-21-40(24-47-33(45)12-8-10-31(41)42)23-22-38(6)27(35(26)40)14-15-29-37(5)19-18-30(48-34(46)13-9-11-32(43)44)36(3,4)28(37)17-20-39(29,38)7/h25-30,35H,8-24H2,1-7H3,(H,41,42)(H,43,44)/t26-,27+,28-,29+,30-,35+,37-,38+,39+,40+/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@]2(COC(=O)CCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 2123415, "pref_name": "CHLOROQUINE HYDROCHLORIDE", "inchikey": "PCFGECQRSMVKCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3.2ClH/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;;/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*1H", "smiles": "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.Cl.Cl"}, {"compound_id": 3239099, "pref_name": "PERFLUORO(2-PROPOXYPROPYL VINYL ETHER)", "inchikey": "RJBJXVAPYONTFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F16O2/c9-1(10)2(11)25-8(23,24)4(14,6(18,19)20)26-7(21,22)3(12,13)5(15,16)17", "smiles": "FC(F)=C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3251049, "pref_name": "1,8-DICHLORO-4,5-DINITROANTHRAQUINONE", "inchikey": "OELAYHGIGDSWPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4Cl2N2O6/c15-5-1-3-7(17(21)22)11-9(5)13(19)10-6(16)2-4-8(18(23)24)12(10)14(11)20/h1-4H", "smiles": "[O-][N+](=O)c1ccc(Cl)c2c1C(=O)c1c(ccc(Cl)c1C2=O)[N+](=O)[O-]"}, {"compound_id": 3460811, "pref_name": "(E)-3-(4-BROMOPHENYL)-1-(1H-PYRROL-2-YL)PROP-2-EN-1-ONE", "inchikey": "YDWXSDVWDOHIBJ-VMPITWQZSA-N", "inchi": "InChI=1S/C13H10BrNO/c14-11-6-3-10(4-7-11)5-8-13(16)12-2-1-9-15-12/h1-9,15H/b8-5+", "smiles": "Brc1ccc(\\C=C\\C(=O)c2ccc[nH]2)cc1"}, {"compound_id": 3238779, "pref_name": "3-(TRICHLOROMETHYL)BENZOYL CHLORIDE", "inchikey": "FWQULJSKSVBGFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl4O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H", "smiles": "ClC(=O)c1cc(ccc1)C(Cl)(Cl)Cl"}, {"compound_id": 3204937, "pref_name": "P-BROMOBENZHYDRYL ALCOHOL", "inchikey": "WTIWDBNPPSHSCB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11BrO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H", "smiles": "BrC1=CC=C(C=C1)C(O)C=2C=CC=CC2"}, {"compound_id": 3255202, "pref_name": "2-AMINO-1-HEXYL-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE", "inchikey": "WNMOZNYQBYZEAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17N3O/c1-2-3-4-5-6-12-7-8(13)11-9(12)10/h2-7H2,1H3,(H2,10,11,13)", "smiles": "CCCCCCN1CC(=O)N=C1N"}, {"compound_id": 3203433, "pref_name": "ZOCAINONE", "inchikey": "RQLBJLHRLMDUGQ-OQKWZONESA-N", "inchi": "InChI=1S/C22H27NO3/c1-4-23(5-2)15-16-25-20-13-9-10-14-21(20)26-22(18(3)24)17-19-11-7-6-8-12-19/h6-14,17H,4-5,15-16H2,1-3H3/b22-17+", "smiles": "CCN(CC)CCOc1ccccc1OC(=C/c2ccccc2)/C(C)=O"}, {"compound_id": 3225995, "pref_name": "1-AMINO-2-METHYLANTHRAQUINONE", "inchikey": "ZLCUIOWQYBYEBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3", "smiles": "Cc1ccc2C(=O)c3c(cccc3)C(=O)c2c1N"}, {"compound_id": 3209564, "pref_name": "CYCLOPENTANEMETHANOL", "inchikey": "ISQVBYGGNVVVHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c7-5-6-3-1-2-4-6/h6-7H,1-5H2", "smiles": "OCC1CCCC1"}, {"compound_id": 3224273, "pref_name": "MANGANESE OCTANOATE", "inchikey": "SGLXWMAOOWXVAM-UHFFFAOYSA-L", "inchi": "InChI=1S/2C8H16O2.Mn/c2*1-2-3-4-5-6-7-8(9)10;/h2*2-7H2,1H3,(H,9,10);/q;;+2/p-2", "smiles": "CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Mn+2]"}, {"compound_id": 2319574, "pref_name": "CABOTEGRAVIR SODIUM", "inchikey": "AEZBWGMXBKPGFP-KIUAEZIZSA-M", "inchi": "InChI=1S/C19H17F2N3O5.Na/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21;/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27);/q;+1/p-1/t9-,14+;/m0./s1", "smiles": "C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+]"}, {"compound_id": 2321370, "pref_name": "PYRAZINE", "inchikey": "KYQCOXFCLRTKLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H", "smiles": "c1cnccn1"}, {"compound_id": 3431001, "pref_name": "SID102065 ", "inchikey": "UHPRBHSQHQJOQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClO2/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15H,9H2", "smiles": "Clc1ccccc1C2CC(=O)c3ccccc3O2"}, {"compound_id": 3249049, "pref_name": "ZINC DIOCTANOATE", "inchikey": "CHJMFFKHPHCQIJ-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H16O2.Zn/c2*1-2-3-4-5-6-7-8(9)10;/h2*2-7H2,1H3,(H,9,10);/q;;+2/p-2", "smiles": "[Zn+2].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-]"}, {"compound_id": 3436767, "pref_name": "1-BENZYL-6-(4-BROMOPHENYL)-4-(1-METHYL-1H-PYRROL-2-YL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "GODVSENRTLFEPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18BrN3O/c1-27-13-5-8-22(27)20-14-23(18-9-11-19(25)12-10-18)28(24(29)21(20)15-26)16-17-6-3-2-4-7-17/h2-14H,16H2,1H3", "smiles": "Cn1cccc1C2=C(C#N)C(=O)N(Cc3ccccc3)C(=C2)c4ccc(Br)cc4"}, {"compound_id": 3444237, "pref_name": "4,6-BIS(M-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL P-TOLYLCARBAMODITHIOATE", "inchikey": "OMSCXKAWCSQODY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N6S2/c1-16-10-12-19(13-11-16)28-25(32)33-24-30-22(26-20-8-4-6-17(2)14-20)29-23(31-24)27-21-9-5-7-18(3)15-21/h4-15H,1-3H3,(H,28,32)(H2,26,27,29,30,31)", "smiles": "Cc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(Nc4cccc(C)c4)n2)cc1"}, {"compound_id": 3216824, "pref_name": "3,5-DIBROMO-4-HYDROXYBENZALDEHYDE", "inchikey": "SXRHGLQCOLNZPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H", "smiles": "Oc1c(Br)cc(C=O)cc1Br"}, {"compound_id": 2318809, "pref_name": "FENOPROFEN", "inchikey": "RDJGLLICXDHJDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)", "smiles": "CC(C(=O)O)c1cccc(Oc2ccccc2)c1"}, {"compound_id": 3259972, "pref_name": "2-PINEN-10-YL ISOBUTYRATE", "inchikey": "HPAQTXNDJUZELN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-9(2)13(15)16-8-10-5-6-11-7-12(10)14(11,3)4/h5,9,11-12H,6-8H2,1-4H3", "smiles": "O=C(OCC1=CCC2CC1C2(C)C)C(C)C"}, {"compound_id": 3257632, "pref_name": "BENZONITRILE, 4-BROMO-", "inchikey": "HQSCPPCMBMFJJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H", "smiles": "Brc1ccc(cc1)C#N"}, {"compound_id": 3251004, "pref_name": "7-HYDROXYEMODIN", "inchikey": "OWKHJRBCPBBUGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c1-5-2-6-10(8(16)3-5)14(20)11-7(12(6)18)4-9(17)13(19)15(11)21/h2-4,16-17,19,21H,1H3", "smiles": "CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C(O)=C(O)C=C1C2=O"}, {"compound_id": 3197653, "pref_name": "4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOHYDRAZIDE", "inchikey": "DITKFGSJTHKTSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N4O2/c11-12-10(16)8-6-9(15)14(13-8)7-4-2-1-3-5-7/h1-5H,6,11H2,(H,12,16)", "smiles": "NNC(=O)C1=NN(C(=O)C1)c1ccccc1"}, {"compound_id": 3202152, "pref_name": "6\u00df-FLUORO-17,21-DIHYDROXYPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "BVIBAMAMNUFDPN-BIUBWZLJSA-N", "inchi": "InChI=1/C25H29FO6/c1-14(27)31-13-22(30)25(32-15(2)28)10-7-19-17-12-21(26)20-11-16(29)5-8-23(20,3)18(17)6-9-24(19,25)4/h5-6,8,11,17,19,21H,7,9-10,12-13H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C2=CCC4(C)C3CCC4(OC(=O)C)C(=O)COC(=O)C)C"}, {"compound_id": 3254147, "pref_name": "BENZENE, IODO-", "inchikey": "SNHMUERNLJLMHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H", "smiles": "Ic1ccccc1"}, {"compound_id": 3203990, "pref_name": "METHERGINE", "inchikey": "UNBRKDKAWYKMIV-QWQRMKEZSA-N", "inchi": "InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18+/m0/s1", "smiles": "OC(=O)/C=CC(=O)O.CC[C@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1"}, {"compound_id": 3450598, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)-6-METHOXYPHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "ZZBNHLYOSOFBBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17F2N3O6S/c1-24-9-6-4-5-8(12(9)20-27(22,23)15(16)17)13(21)14-18-10(25-2)7-11(19-14)26-3/h4-7,13,15,20-21H,1-3H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2cccc(OC)c2NS(=O)(=O)C(F)F"}, {"compound_id": 3246743, "pref_name": "2,2',3,3',5,5'-HEXABROMOBIPHENYL", "inchikey": "OIQABQOZOVLYRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H", "smiles": "BrC1=CC(Br)=C(Br)C(=C1)C1=CC(Br)=CC(Br)=C1Br"}, {"compound_id": 3443737, "pref_name": "3,4-DIBENZOYL-1,5-DIPHENYL-1H-PYRAZOLE", "inchikey": "NYQGRRYTJIZSCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H20N2O2/c32-28(22-15-7-2-8-16-22)25-26(29(33)23-17-9-3-10-18-23)30-31(24-19-11-4-12-20-24)27(25)21-13-5-1-6-14-21/h1-20H", "smiles": "O=C(c1ccccc1)c2nn(c3ccccc3)c(c4ccccc4)c2C(=O)c5ccccc5"}, {"compound_id": 3239879, "pref_name": "(Z)-3-(9-OCTADECENYLAMINO)PROPIONONITRILE", "inchikey": "WFWQUQYVEYXMPO-KTKRTIGZSA-N", "inchi": "InChI=1S/C21H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-18,20-21H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCCNCCC#N"}, {"compound_id": 3243855, "pref_name": "CALCIUM IONOPHORE", "inchikey": "HIYAVKIYRIFSCZ-CYEMHPAKSA-N", "inchi": "InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1", "smiles": "C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)c3ccc[nH]3)C)C)O[C@@H]1Cc4nc5c(o4)ccc(c5C(=O)O)NC"}, {"compound_id": 3251984, "pref_name": "[(HEXADECYLOXY)METHYL]OXIRANE", "inchikey": "YZUMRMCHAJVDRT-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-19-18-21-19/h19H,2-18H2,1H3", "smiles": "O(CCCCCCCCCCCCCCCC)CC1OC1"}, {"compound_id": 3206197, "pref_name": "TRISODIUM 3-[[4-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-5-METHOXY-O-TOLYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "NCJICTLEZZUGTQ-UHFFFAOYSA-K", "inchi": "InChI=1/C28H23N5O11S3.3Na/c1-14-8-22(32-33-27-26(47(41,42)43)10-15-9-16(29)6-7-18(15)28(27)34)23(44-2)13-21(14)31-30-17-11-20-19(25(12-17)46(38,39)40)4-3-5-24(20)45(35,36)37;;;/h3-13,34H,29H2,1-2H3,(H,35,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC(N=NC=3C=C(OC)C(N=NC=4C(O)=C5C=CC(N)=CC5=CC4S(=O)(=O)[O-])=CC3C)=CC2S(=O)(=O)[O-]"}, {"compound_id": 3458651, "pref_name": "3-BROMO-2-HYDROXYANTHRAQUINONE", "inchikey": "IGWDYKRSAONUIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7BrO3/c15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6,16H", "smiles": "Oc1cc2C(=O)c3ccccc3C(=O)c2cc1Br"}, {"compound_id": 3445222, "pref_name": "METHYL 12-BUTYLAMINO-13-NITRO-7-OXO DEHYDRODEISOPROPYLABIETATE", "inchikey": "BEWFACQSBBLGOT-CEMLEFRQSA-N", "inchi": "InChI=1S/C22H30N2O5/c1-5-6-10-23-16-12-15-14(11-17(16)24(27)28)18(25)13-19-21(15,2)8-7-9-22(19,3)20(26)29-4/h11-12,19,23H,5-10,13H2,1-4H3/t19-,21-,22-/m1/s1", "smiles": "CCCCNc1cc2c(cc1[N+](=O)[O-])C(=O)C[C@H]3[C@@](C)(CCC[C@]23C)C(=O)OC"}, {"compound_id": 3216566, "pref_name": "METHYL 4-ACETAMIDO-5-CHLORO-O-ANISATE", "inchikey": "OUEXNQRVYGYGIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14)", "smiles": "COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC"}, {"compound_id": 3210036, "pref_name": "10-NITRO-5H-DIBENZ(B,F)AZEPINE-5-CARBONITRILE", "inchikey": "HENMVDHJHVQKCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9N3O2/c16-10-17-13-7-3-1-5-11(13)9-15(18(19)20)12-6-2-4-8-14(12)17/h1-9H", "smiles": "[O-][N+](=O)C1=Cc2ccccc2N(C#N)c2ccccc12"}, {"compound_id": 3456603, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(2,4-DIFLUOROPHENYL)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "UNHBCQQHJQPTGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18F2N2OS/c1-12-11-25(19(26)18(12)14-9-8-13(22)10-15(14)23)21(2,3)20-24-16-6-4-5-7-17(16)27-20/h4-10H,11H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccc(F)cc4F"}, {"compound_id": 3210041, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONO[2-[(2-METHYL-1-OXO-2-PROPENYL)OXY]ETHYL] ESTER", "inchikey": "HSFXEOPJXMFQHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O6/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12/h3-4H,1,5-6H2,2H3,(H,11,12)/b4-3-", "smiles": "CC(=C)C(=O)OCCOC(=O)/C=CC(=O)O"}, {"compound_id": 3219433, "pref_name": "1-CHLORO-2-IODO-4-(TRIFLUOROMETHYL)BENZENE", "inchikey": "SSLWFPKNYZEOTH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClF3I/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H", "smiles": "FC(F)(F)C1=CC=C(Cl)C(I)=C1"}, {"compound_id": 3228726, "pref_name": "DIMETHYL GLUTARATE", "inchikey": "XTDYIOOONNVFMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3", "smiles": "COC(=O)CCCC(=O)OC"}, {"compound_id": 3453979, "pref_name": "(2E)-1-(3-HYDROXYFURAN-2-YL)-3-(PYRIDIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "TUHHUDQZNIVEOZ-SNAWJCMRSA-N", "inchi": "InChI=1S/C12H9NO3/c14-10(12-11(15)6-8-16-12)5-4-9-3-1-2-7-13-9/h1-8,15H/b5-4+", "smiles": "Oc1ccoc1C(=O)\\C=C\\c2ccccn2"}, {"compound_id": 3237665, "pref_name": "PICILOREX", "inchikey": "PZJBWSQQDMRZHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClN/c1-9-13(8-14(16-9)11-2-3-11)10-4-6-12(15)7-5-10/h4-7,9,11,13-14,16H,2-3,8H2,1H3", "smiles": "CC1NC(CC1c2ccc(Cl)cc2)C3CC3"}, {"compound_id": 3222504, "pref_name": "BENZYLDIMETHYL[3-[(1-OXODODECYL)AMINO]PROPYL]AMMONIUM CHLORIDE", "inchikey": "JOMDPISNBYPGIK-UHFFFAOYSA-N", "inchi": "InChI=1/C24H42N2O.ClH/c1-4-5-6-7-8-9-10-11-15-19-24(27)25-20-16-21-26(2,3)22-23-17-13-12-14-18-23;/h12-14,17-18H,4-11,15-16,19-22H2,1-3H3;1H", "smiles": "[Cl-].O=C(NCCC[N+](C)(C)CC=1C=CC=CC1)CCCCCCCCCCC"}, {"compound_id": 3203664, "pref_name": "N,N',N''-[(2,4,6-TRIOXO-1,3,5-TRIAZINE-1,3,5(2H,4H,6H)-TRIYL)TRIS[METHYLENE(3,5,5-TRIMETHYLCYCLOHEXANE-3,1-DIYL)]]TRIS[HEXAHYDRO-2-OXO-1H-AZEPINE-1-CARBOXAMIDE]", "inchikey": "XAUGVXXNNOTSRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C54H87N9O9/c1-49(2)25-37(55-43(67)58-22-16-10-13-19-40(58)64)28-52(7,31-49)34-61-46(70)62(35-53(8)29-38(26-50(3,4)32-53)56-44(68)59-23-17-11-14-20-41(59)65)48(72)63(47(61)71)36-54(9)30-39(27-51(5,6)33-54)57-45(69)60-24-18-12-15-21-42(60)66/h37-39H,10-36H2,1-9H3,(H,55,67)(H,56,68)(H,57,69)", "smiles": "O=C(NC1CC(C)(C)CC(C)(CN2C(=O)N(C(=O)N(C2=O)CC3(C)CC(NC(=O)N4C(=O)CCCCC4)CC(C)(C)C3)CC5(C)CC(NC(=O)N6C(=O)CCCCC6)CC(C)(C)C5)C1)N7C(=O)CCCCC7"}, {"compound_id": 3243427, "pref_name": "4-FLUOROMANDELIC ACID", "inchikey": "RWCMOQXHIDWDDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)", "smiles": "O=C(O)C(O)C1=CC=C(F)C=C1"}, {"compound_id": 3453626, "pref_name": "(1R,2S,5R)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)-5-ISOPROPYLCYCLOPENTANOL ", "inchikey": "QTYCMDBMOLSEAM-CGTJXYLNSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3/t15-,17+,18+/m0/s1", "smiles": "CC(C)[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn3cncn3"}, {"compound_id": 3239110, "pref_name": "N-CYCLOHEXYL-2-NITROBENZENESULPHONAMIDE", "inchikey": "MLDBPBAIRZLOJF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O4S/c15-14(16)11-8-4-5-9-12(11)19(17,18)13-10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7H2", "smiles": "O=[N+]([O-])C=1C=CC=CC1S(=O)(=O)NC2CCCCC2"}, {"compound_id": 3230924, "pref_name": "METHYL PIVALOYLACETATE", "inchikey": "XTXCFTMJPRXBBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3", "smiles": "COC(=O)CC(=O)C(C)(C)C"}, {"compound_id": 3431516, "pref_name": "7-(2-(DIPROPYLAMINO)ETHOXY)-5-HYDROXY-2-PHENYL-4HCHROMEN-4-ONE ", "inchikey": "IFSSBGUVWZSIQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO4/c1-3-10-24(11-4-2)12-13-27-18-14-19(25)23-20(26)16-21(28-22(23)15-18)17-8-6-5-7-9-17/h5-9,14-16,25H,3-4,10-13H2,1-2H3", "smiles": "CCCN(CCC)CCOc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3200915, "pref_name": "SODIUM 2'-[4-[[2,4-DIHYDROXY-3-(PHENYLAZO)PHENYL]AZO]PHENYL]-6-METHYL[2,6'-BIBENZOTHIAZOLE]-7-SULPHONATE", "inchikey": "QGAKSIUZYIIJGH-UHFFFAOYSA-M", "inchi": "InChI=1/C33H22N6O5S3.Na/c1-18-7-13-25-30(31(18)47(42,43)44)46-33(35-25)20-10-14-23-27(17-20)45-32(34-23)19-8-11-22(12-9-19)36-38-24-15-16-26(40)28(29(24)41)39-37-21-5-3-2-4-6-21;/h2-17,40-41H,1H3,(H,42,43,44);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=2SC(=NC2C=CC1C)C3=CC=C4N=C(SC4=C3)C5=CC=C(N=NC6=CC=C(O)C(N=NC=7C=CC=CC7)=C6O)C=C5"}, {"compound_id": 3233165, "pref_name": "1-METHYL-3-PENTYLINDAN", "inchikey": "WYJGPGQXRYNHKF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22/c1-3-4-5-8-13-11-12(2)14-9-6-7-10-15(13)14/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C(C)CC2CCCCC"}, {"compound_id": 2127752, "pref_name": "PERINDOPRIL ARGININE", "inchikey": "RYCSJJXKEWBUTI-YDYAIEMNSA-N", "inchi": "InChI=1S/C19H32N2O5.C6H14N4O2/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;7-4(5(11)12)2-1-3-10-6(8)9/h12-16,20H,4-11H2,1-3H3,(H,23,24);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t12-,13-,14-,15-,16-;4-/m00/s1", "smiles": "CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.N=C(N)NCCC[C@H](N)C(=O)O"}, {"compound_id": 3446774, "pref_name": "N-(3,4-DIMETHOXYBENZYL)-4-METHYLBENZAMIDE", "inchikey": "HAFQDDCYHGLLFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO3/c1-12-4-7-14(8-5-12)17(19)18-11-13-6-9-15(20-2)16(10-13)21-3/h4-10H,11H2,1-3H3,(H,18,19)", "smiles": "COc1ccc(CNC(=O)c2ccc(C)cc2)cc1OC"}, {"compound_id": 3226824, "pref_name": "OCTYL HYDROGEN PHTHALATE", "inchikey": "PKIYFBICNICNGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)", "smiles": "CCCCCCCCOC(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3228293, "pref_name": "SESAMEX", "inchikey": "WABPPBHOPMUJHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O6/c1-3-16-6-7-17-8-9-18-12(2)21-13-4-5-14-15(10-13)20-11-19-14/h4-5,10,12H,3,6-9,11H2,1-2H3", "smiles": "CCOCCOCCOC(C)Oc1ccc2OCOc2c1"}, {"compound_id": 3214838, "pref_name": "BENZENEACETIC ACID, .ALPHA.-METHYLENE-, ETHYL ESTER", "inchikey": "BOIWYTYYWPXGAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h4-8H,2-3H2,1H3", "smiles": "CCOC(=O)C(=C)c1ccccc1"}, {"compound_id": 2123182, "pref_name": "BETAMETHASONE BENZOATE", "inchikey": "SOQJPQZCPBDOMF-YCUXZELOSA-N", "inchi": "InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO"}, {"compound_id": 3453222, "pref_name": "5-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)-4-ISOPROPYL-4H-1,2,4-TRIAZOLE-3-THIOL", "inchikey": "DGBIQSATVYVARH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N6S2/c1-13(2)24-17(26)21-23-18(24)27-19-22-20-16(14-9-5-3-6-10-14)25(19)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,21,26)", "smiles": "CC(C)n1c(S)nnc1Sc2nnc(c3ccccc3)n2c4ccccc4"}, {"compound_id": 3195641, "pref_name": "4-BROMO-3,5-XYLENOL", "inchikey": "WMUWDPLTTLJNPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3", "smiles": "Cc1cc(O)cc(C)c1Br"}, {"compound_id": 3435595, "pref_name": "(E)-2-(2-((1,4-DIMETHYL-3-P-TOLYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "KWXDJRJRFGWUEH-YYADALCUSA-N", "inchi": "InChI=1S/C23H26N4O3/c1-15-10-12-17(13-11-15)20-16(2)23(27(4)25-20)30-14-18-8-6-7-9-19(18)21(26-29-5)22(28)24-3/h6-13H,14H2,1-5H3,(H,24,28)/b26-21+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(C)c(nn2C)c3ccc(C)cc3"}, {"compound_id": 3209801, "pref_name": "(13S-CIS)-13-ETHYL-7,11,12,13,16,17-HEXAHYDRO-3-METHOXY-6H-CYCLOPENTA[A]PHENANTREN-17-OL", "inchikey": "ZJQGGFJSKJQCBD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,7-8,12,19,21H,3-4,6,9-11H2,1-2H3", "smiles": "OC1CC=C2C3=C(C=4C=CC(OC)=CC4CC3)CCC21CC"}, {"compound_id": 3428067, "pref_name": "3-(3-HYDROXY-4-METHOXYPHENYL)-2-(3,4,5-TRIMETHOXYPHENYL)ACRYLONITRILE ", "inchikey": "GBUWWCAJZNCFFA-AUWJEWJLSA-N", "inchi": "InChI=1S/C19H19NO5/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-10,21H,1-4H3/b14-7-", "smiles": "COc1ccc(\\C=C(\\C#N)/c2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3217333, "pref_name": "[ADMADDA5]MC\u2010(H4)YR", "inchikey": "QHOIFLBUBXSKFD-CVMCXGGVSA-N", "inchi": "InChI=1S/C53H76N10O14/c1-28(25-29(2)42(77-34(7)64)27-35-13-10-9-11-14-35)16-21-38-30(3)45(67)60-40(51(73)74)22-23-43(66)63(8)33(6)48(70)57-32(5)47(69)61-41(26-36-17-19-37(65)20-18-36)50(72)62-44(52(75)76)31(4)46(68)59-39(49(71)58-38)15-12-24-56-53(54)55/h9-11,13-14,16-17,19,21,25,29-32,36-42,44,65H,6,12,15,18,20,22-24,26-27H2,1-5,7-8H3,(H,57,70)(H,58,71)(H,59,68)(H,60,67)(H,61,69)(H,62,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-16+,28-25+/t29-,30-,31-,32+,36-,37-,38-,39-,40+,41-,42-,44+/m0/s1", "smiles": "O=C(CC[C@@H](NC([C@H]([C@@H](NC([C@@H](NC([C@H]([C@@H](NC([C@H](C[C@]1([H])CC[C@@H](O)C=C1)N2)=O)C(O)=O)C)=O)CCCNC(N)=N)=O)/C=C/C(C)=C/[C@@H]([C@H](CC3=CC=CC=C3)OC(C)=O)C)C)=O)C(O)=O)N(C(C(N[C@H](C)C2=O)=O)=C)C"}, {"compound_id": 3235283, "pref_name": "IRISOQUIN", "inchikey": "VOJSRSKBOJBZEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(29-2)25(21)28/h20,27H,3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O"}, {"compound_id": 3225845, "pref_name": "CLOMIFEN DIHYDROGEN CITRATE", "inchikey": "PYTMYKVIJXPNBD-UHFFFAOYSA-N", "inchi": "InChI=1/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "OC(=O)C(O)(CC(O)=O)CC(O)=O.CCN(CCOc1ccc(cc1)C(c2ccccc2)=C(Cl)c3ccccc3)CC"}, {"compound_id": 3454899, "pref_name": 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"InChI=1S/C9H17FNO4PS/c1-3-8(2)17-16(13,15-6-4-10)11-5-7-14-9(11)12/h8H,3-7H2,1-2H3", "smiles": "CCC(C)SP(=O)(OCCF)N1CCOC1=O"}, {"compound_id": 3252438, "pref_name": "2-ETHYL-4-METHYLPENTYL (2,4,5-TRICHLOROPHENOXY)ACETATE", "inchikey": "FSXCVPNYCBTUSM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H21Cl3O3/c1-4-11(5-10(2)3)8-22-16(20)9-21-15-7-13(18)12(17)6-14(15)19/h6-7,10-11H,4-5,8-9H2,1-3H3", "smiles": "O=C(OCC(CC)CC(C)C)COC1=CC(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3217656, "pref_name": "3-CHLOROPIVALIC ACID", "inchikey": "YBJGQSNSAWZZHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)", "smiles": "CC(C)(CCl)C(=O)O"}, {"compound_id": 3436903, "pref_name": "4-(4-(6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZIN-3-YL)BENZYL)MORPHOLINE", "inchikey": "XHHUANCUYCLMBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N6O/c1-3-16(4-2-15(1)13-25-5-7-27-8-6-25)19-11-22-20-12-21-18(14-26(19)20)17-9-23-24-10-17/h1-4,9-12,14H,5-8,13H2,(H,23,24)", "smiles": "C(N1CCOCC1)c2ccc(cc2)c3cnc4cnc(cn34)c5cn[nH]c5"}, {"compound_id": 3231737, "pref_name": "CYCLOHEXANONE,2-ACETYL-", "inchikey": "OEKATORRSPXJHE-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3/t7-/m0/s1", "smiles": "CC(=O)C1CCCCC1=O"}, {"compound_id": 3445941, "pref_name": "6-CHLORO-8-IODO-7-METHYL-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "XOQMARHZFNLMRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClIO2/c1-9-12(17)7-11-13(19)8-14(20-16(11)15(9)18)10-5-3-2-4-6-10/h2-8H,1H3", "smiles": "Cc1c(Cl)cc2C(=O)C=C(Oc2c1I)c3ccccc3"}, {"compound_id": 3236404, "pref_name": "DIETHYL 2,4,4-TRICHLOROBUTA-1,3-DIENYL PHOSPHATE", "inchikey": "OBOWFNLWGVYPDT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12Cl3O4P/c1-3-13-16(12,14-4-2)15-6-7(9)5-8(10)11/h5-6H,3-4H2,1-2H3", "smiles": "O=P(OC=C(Cl)C=C(Cl)Cl)(OCC)OCC"}, {"compound_id": 3219674, "pref_name": "ISOBUTYL DECANOATE", "inchikey": "AXTPGRJJIGEOOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3", "smiles": "CCCCCCCCCC(=O)OCC(C)C"}, {"compound_id": 3206115, "pref_name": "O-ETHYL DICHLOROTHIOPHOSPHATE", "inchikey": "SMODMOZAUKBGGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5Cl2OPS/c1-2-5-6(3,4)7/h2H2,1H3", "smiles": "CCOP(=S)(Cl)Cl"}, {"compound_id": 2322160, "pref_name": "AFN-1252", "inchikey": "QXTWSUQCXCWEHF-JXMROGBWSA-N", "inchi": "InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+", "smiles": "Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12"}, {"compound_id": 3210225, "pref_name": "CALCIUM SULFATE", "inchikey": "OSGAYBCDTDRGGQ-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "smiles": "[Ca++].[O-]S([O-])(=O)=O"}, {"compound_id": 3455186, "pref_name": "2,2-DICHLORO-3,3-DIMETHYL-N-PHENYLCYCLOPROPANECARBOXAMIDE", "inchikey": "DSTJZFCCDHGETG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13Cl2NO/c1-11(2)9(12(11,13)14)10(16)15-8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,15,16)", "smiles": "CC1(C)C(C(=O)Nc2ccccc2)C1(Cl)Cl"}, {"compound_id": 3453995, "pref_name": "4-BUTOXYBENZIMIDAMIDE HYDROCHLORIDE", "inchikey": "BKDZKCNGDFVPKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O.ClH/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13;/h4-7H,2-3,8H2,1H3,(H3,12,13);1H", "smiles": "Cl.CCCCOc1ccc(cc1)C(=N)N"}, {"compound_id": 3437836, "pref_name": "3-METHOXYL-4-ETHOXYLPHENYL-1-PROPENYL-3-YL-2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPANECARBOXYLATE", "inchikey": "NTCIBNHPEUHQOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O4/c1-8-17(15-10-11-18(25-9-2)19(13-15)24-7)26-21(23)20-16(12-14(3)4)22(20,5)6/h8,10-13,16-17,20H,1,9H2,2-7H3", "smiles": "CCOc1ccc(cc1OC)C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C"}, {"compound_id": 3456213, "pref_name": "4-CHLORO-3,5-DIMETHYLPHENYL DIMETHYLCARBAMATE", "inchikey": "MUFLZNRUWYJZCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO2/c1-7-5-9(6-8(2)10(7)12)15-11(14)13(3)4/h5-6H,1-4H3", "smiles": "CN(C)C(=O)Oc1cc(C)c(Cl)c(C)c1"}, {"compound_id": 3211305, "pref_name": "ACETAMIDE, N-[2-[(5-BROMO-7-NITRO-1,2-BENZISOTHIAZOL-4-YL)AZO]-5-(DIETHYLAMINO)PHENYL]-2-PHENOXY-", "inchikey": "CDYOIEJXFJYWAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23BrN6O4S/c1-3-31(4-2)16-10-11-20(21(12-16)28-23(33)15-36-17-8-6-5-7-9-17)29-30-24-18-14-27-37-25(18)22(32(34)35)13-19(24)26/h5-14H,3-4,15H2,1-2H3,(H,28,33)/b30-29+", "smiles": "CCN(CC)c1cc(NC(=O)COc2ccccc2)c(cc1)N=Nc1c(Br)cc(c2c1cns2)[N+](=O)[O-]"}, {"compound_id": 3456616, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-(NAPHTHALEN-1-YL)-1H-PYRROL-2(5H)-ONE", "inchikey": "FGABSHQJMNONQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N2OS/c1-16-15-27(25(2,3)24-26-20-13-6-7-14-21(20)29-24)23(28)22(16)19-12-8-10-17-9-4-5-11-18(17)19/h4-14H,15H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4cccc5ccccc45"}, {"compound_id": 3226822, "pref_name": "FENPENTADIOL", "inchikey": "SNJDSTGQYRTZJT-UHFFFAOYNA-N", "inchi": "InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3/t12-/m0/s1", "smiles": "CC(C)(O)CC(C)(O)c1ccc(Cl)cc1"}, {"compound_id": 3446846, "pref_name": "ALLYL HEPTANOATE", "inchikey": "SJWKGDGUQTWDRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3", "smiles": "CCCCCCC(=O)OCC=C"}, {"compound_id": 3433066, "pref_name": "N-(4-(3-TERT-BUTYL-4,5-DIHYDROISOXAZOL-5-YL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "SAAWEALMIWISFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21F2N3O3/c1-21(2,3)17-11-16(29-26-17)12-7-9-13(10-8-12)24-20(28)25-19(27)18-14(22)5-4-6-15(18)23/h4-10,16H,11H2,1-3H3,(H2,24,25,27,28)", "smiles": "CC(C)(C)C1=NOC(C1)c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2"}, {"compound_id": 3257246, "pref_name": "TRANS-2-TERT-BUTYLCYCLOHEXAN-1-OL", "inchikey": "DLTWBMHADAJAAZ-IUCAKERBSA-N", "inchi": "InChI=1/C10H20O/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3", "smiles": "CC(C)(C)[C@H]1CCCC[C@@H]1O"}, {"compound_id": 3197935, "pref_name": "PROSTAGLANDIN B2", "inchikey": "PRFXRIUZNKLRHM-HKVRTXJWSA-N", "inchi": "InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/C1=C(C/C=CCCCC(=O)O)C(=O)CC1"}, {"compound_id": 3216615, "pref_name": "SPORIDESMIN", "inchikey": "QTONANGUNATZOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3", "smiles": "COC1=C2N(C)C3N4C(=O)C5(C)SSC4(C(O)C3(O)C2=CC(Cl)=C1OC)C(=O)N5C"}, {"compound_id": 3261412, "pref_name": "(3,4,5-TRIMETHOXYPHENYL)GLYCOLONITRILE", "inchikey": "OXSJBPBUDGORCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-14-9-4-7(8(13)6-12)5-10(15-2)11(9)16-3/h4-5,8,13H,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)C(O)C#N"}, {"compound_id": 3193026, "pref_name": "1-ETHYL-6-METHYL-2-[[5-METHYL-3-(3-SULPHONATOPROPYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]QUINOLINIUM", "inchikey": "WZUVGBPLPGVISO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26N2O3S2/c1-4-25-20(9-8-19-14-17(2)6-10-21(19)25)16-24-26(12-5-13-31(27,28)29)22-15-18(3)7-11-23(22)30-24/h6-11,14-16H,4-5,12-13H2,1-3H3", "smiles": "O=S(=O)([O-])CCCN1C(SC2=CC=C(C=C21)C)=CC3=CC=C4C=C(C=CC4=[N+]3CC)C"}, {"compound_id": 3258740, "pref_name": "C.I. ACID ORANGE 67", "inchikey": "GNFJBURFXWYRQN-UHFFFAOYSA-M", "inchi": "InChI=1S/C26H22N4O8S2.Na/c1-17-6-9-22(10-7-17)40(36,37)38-21-8-12-24(18(2)14-21)29-28-20-5-3-4-19(15-20)27-25-13-11-23(39(33,34)35)16-26(25)30(31)32;/h3-16,27H,1-2H3,(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(N=Nc2cccc(Nc3c(cc(cc3)S(=O)(=O)[O-])[N+](=O)[O-])c2)c(C)c1"}, {"compound_id": 3199351, "pref_name": "2-FLUOROBENZONITRILE", "inchikey": "GDHXJNRAJRCGMX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4FN/c8-7-4-2-1-3-6(7)5-9/h1-4H", "smiles": "N#CC=1C=CC=CC1F"}, {"compound_id": 3209430, "pref_name": "EXIPROBEN", "inchikey": "YTPJKQPMTSNTGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O5/c1-2-3-4-7-10-20-11-13(17)12-21-15-9-6-5-8-14(15)16(18)19/h5-6,8-9,13,17H,2-4,7,10-12H2,1H3,(H,18,19)", "smiles": "CCCCCCOCC(O)COc1ccccc1C(O)=O;[Na+].CCCCCCOCC(O)COc1ccccc1C([O-])=O"}, {"compound_id": 2125247, "pref_name": "SITAGLIPTIN PHOSPHATE", "inchikey": "GQPYTJVDPQTBQC-KLQYNRQASA-N", "inchi": "InChI=1S/C16H15F6N5O.H3O4P.H2O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4;/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4);1H2/t9-;;/m1../s1", "smiles": "N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O"}, {"compound_id": 3448969, "pref_name": "1-(3-METHYL-5-ISOXAZOLYL)METHYL-2-NITROMETHYLENE-IMIDAZOLIDINE", "inchikey": "DITLWLXENULZBZ-RMKNXTFCSA-N", "inchi": "InChI=1S/C9H12N4O3/c1-7-4-8(16-11-7)5-12-3-2-10-9(12)6-13(14)15/h4,6,10H,2-3,5H2,1H3/b9-6+", "smiles": "Cc1cc(CN2CCN/C/2=C\\[N+](=O)[O-])on1"}, {"compound_id": 2324176, "pref_name": "LINIFANIB", "inchikey": "MPVGZUGXCQEXTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)", "smiles": "Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1"}, {"compound_id": 2324859, "pref_name": "LUFOTRELVIR", "inchikey": "FQKALOFOWPDTED-WBAXXEDZSA-N", "inchi": "InChI=1S/C24H33N4O9P/c1-13(2)9-18(28-24(32)19-11-15-16(26-19)5-4-6-21(15)36-3)23(31)27-17(10-14-7-8-25-22(14)30)20(29)12-37-38(33,34)35/h4-6,11,13-14,17-18,26H,7-10,12H2,1-3H3,(H,25,30)(H,27,31)(H,28,32)(H2,33,34,35)/t14-,17-,18-/m0/s1", "smiles": "COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COP(=O)(O)O)cc12"}, {"compound_id": 3213529, "pref_name": "DIPHENYLETHANEDIONE [O-(ETHOXYCARBONYL)OXIME]", "inchikey": "OCLNYWSLIPQUJX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15NO4/c1-2-21-17(20)22-18-15(13-9-5-3-6-10-13)16(19)14-11-7-4-8-12-14/h3-12H,2H2,1H3", "smiles": "O=C(ON=C(C(=O)C=1C=CC=CC1)C=2C=CC=CC2)OCC"}, {"compound_id": 3432750, "pref_name": "4-(2'-HYDROXY-4'-METHOXYPHENYL)-6-(4''-METHYLPHENYL)-2-AMINOPYRIMIDINE ", "inchikey": "JTYSWWNADOQZHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O2/c1-11-3-5-12(6-4-11)15-10-16(21-18(19)20-15)14-8-7-13(23-2)9-17(14)22/h3-10,22H,1-2H3,(H2,19,20,21)", "smiles": "COc1ccc(c(O)c1)c2cc(nc(N)n2)c3ccc(C)cc3"}, {"compound_id": 3243046, "pref_name": "TRIS(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)TIN BROMIDE", "inchikey": "JUIMYMQITJQCCQ-UHFFFAOYSA-M", "inchi": "InChI=1S/3C8H4F13.BrH.Sn/c3*1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;;/h3*1-2H2;1H;/q;;;;+1/p-1", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Sn](Br)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3458963, "pref_name": "4-{4-[3-(4-CHLORO-PHENYL)-2-(4-CHLORO-PHENYLIMINO)-4-OXO-THIAZOLIDIN-5-YLIDENEMETHYL]-PHENOXYMETHYL}-BENZOIC ACID", "inchikey": "YIHABSCNQJFXOF-CVKDESKCSA-N", "inchi": "InChI=1S/C30H20Cl2N2O4S/c31-22-7-11-24(12-8-22)33-30-34(25-13-9-23(32)10-14-25)28(35)27(39-30)17-19-3-15-26(16-4-19)38-18-20-1-5-21(6-2-20)29(36)37/h1-17H,18H2,(H,36,37)/b27-17+,33-30-", "smiles": "OC(=O)c1ccc(COc2ccc(\\C=C/3\\S\\C(=N/c4ccc(Cl)cc4)\\N(C3=O)c5ccc(Cl)cc5)cc2)cc1"}, {"compound_id": 3426786, "pref_name": "STALLIMYCIN HYDROCHLORIDE", "inchikey": "SFYSJFJQEGCACQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N9O4.ClH/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24;/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34);1H", "smiles": "Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N"}, {"compound_id": 3252393, "pref_name": "2-ETHYLHEXYL 10-ETHYL-4,4-DIOCTYL-7-OXO-8-OXA-3,5-DITHIA-4-STANNATETRADECANOATE", "inchikey": "VXGIVDFKZKMKQO-UHFFFAOYSA-L", "inchi": "InChI=1/2C10H20O2S.2C8H17.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2/rC36H72O4S2Sn/c1-7-13-17-19-21-23-27-43(28-24-22-20-18-14-8-2,41-31-35(37)39-29-33(11-5)25-15-9-3)42-32-36(38)40-30-34(12-6)26-16-10-4/h33-34H,7-32H2,1-6H3", "smiles": "O=C(OCC(CC)CCCC)CS[Sn](SCC(=O)OCC(CC)CCCC)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3249837, "pref_name": "6-FLUORO-2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-ONE", "inchikey": "ZDGGCIXEWFPFAH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H6F4OS/c15-8-2-3-9-12(6-8)20-11-4-1-7(14(16,17)18)5-10(11)13(9)19/h1-6H", "smiles": "O=C1C2=CC=C(F)C=C2SC3=CC=C(C=C13)C(F)(F)F"}, {"compound_id": 3230962, "pref_name": "GLUTATHIONYL-BROSTALLICIN", "inchikey": "RMLABMNJFBPRJW-WIXBZOCESA-N", "inchi": "InChI=1S/C40H52BrN15O11S/c1-53-15-21(9-27(53)35(62)45-7-8-46-40(43)44)49-37(64)29-11-23(17-55(29)3)51-38(65)30-12-22(16-56(30)4)50-36(63)28-10-20(14-54(28)2)48-33(60)24(41)18-68-19-26(34(61)47-13-32(58)59)52-31(57)6-5-25(42)39(66)67/h9-12,14-17,24-26H,5-8,13,18-19,42H2,1-4H3,(H,45,62)(H,47,61)(H,48,60)(H,49,64)(H,50,63)(H,51,65)(H,52,57)(H,58,59)(H,66,67)(H4,43,44,46)/t24?,25-,26-/m0/s1", "smiles": "Cn1cc(cc1C(=O)NCCNC(=N)N)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)N=C(C(CSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)Br)O"}, {"compound_id": 3221539, "pref_name": "PERFLUORO-1,2-DIMETHYLCYCLOBUTANE", "inchikey": "RBTROQHBNLSUTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12/c7-1(5(13,14)15)2(8,6(16,17)18)4(11,12)3(1,9)10", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C1(F)C(F)(F)F"}, {"compound_id": 3234368, "pref_name": "DIETHYL BUTYLMALONATE", "inchikey": "RPNFNBGRHCUORR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3", "smiles": "CCCCC(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3209860, "pref_name": "2-BUTYLPYRIDINE", "inchikey": "ADSOSINJPNKUJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-2-3-6-9-7-4-5-8-10-9/h4-5,7-8H,2-3,6H2,1H3", "smiles": "CCCCc1ccccn1"}, {"compound_id": 3239656, "pref_name": "DIMETHYLCARBAMOYL CHLORIDE", "inchikey": "YIIMEMSDCNDGTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3", "smiles": "CN(C)C(Cl)=O"}, {"compound_id": 3235394, "pref_name": "PROPENTOFYLLINE", "inchikey": "RBQOQRRFDPXAGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3", "smiles": "CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C"}, {"compound_id": 3454053, "pref_name": "N-(3,5-DICHLORO-4-(ETHYLSULFONYL)PHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "ZXLCZUMXMQAPFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14Cl2N2O3S/c1-3-18-15-7-14-8-5-9(12)11(10(13)6-8)19(16,17)4-2/h5-7H,3-4H2,1-2H3,(H,14,15)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(c(Cl)c1)S(=O)(=O)CC"}, {"compound_id": 3242064, "pref_name": "PRP_M256|58905-16-1|1-(2,4-DICHLOROPHENYL)-2-(1,2,4-TRIAZOL-1-YL)ETHANONE", "inchikey": "XOHMICFWUQPTNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2", "smiles": "ClC1=CC(Cl)=C(C=C1)C(=O)CN1C=NC=N1"}, {"compound_id": 3214394, "pref_name": "BENZOFURAN, 2,3-DIMETHYL-", "inchikey": "YGBXXWTZWLALGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3", "smiles": "Cc1c(C)c2c(o1)cccc2"}, {"compound_id": 3230824, "pref_name": "DICARBINE", "inchikey": "CYJQCYXRNNCURD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h3-4,7,11,13-14H,5-6,8H2,1-2H3", "smiles": "[H+].[H+].[Cl-].[Cl-].CN1CCC2Nc3ccc(C)cc3C2C1"}, {"compound_id": 3204808, "pref_name": "OXENDOLONE", "inchikey": "FCKLFGKATYPJPG-LNRSQMQGSA-N", "inchi": "InChI=1S/C20H30O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h10,12,15-19,22H,3-9,11H2,1-2H3/t12?,15?,16-,17?,18+,19+,20?/m1/s1", "smiles": "CCC1C[C@H]2C3CCC4=CC(=O)CCC4[C@H]3CCC2(C)[C@H]1O"}, {"compound_id": 3452182, "pref_name": "4-[4-(3-P-TOLYL-ACRYLOYL)-PHENYLAMINO]-CHROMEN-2-ONE", "inchikey": "ACYPFKKAIPDWFE-XNTDXEJSSA-N", "inchi": "InChI=1S/C25H19NO3/c1-17-6-8-18(9-7-17)10-15-23(27)19-11-13-20(14-12-19)26-22-16-25(28)29-24-5-3-2-4-21(22)24/h2-16,26H,1H3/b15-10+", "smiles": "Cc1ccc(\\C=C\\C(=O)c2ccc(NC3=CC(=O)Oc4ccccc34)cc2)cc1"}, {"compound_id": 2128168, "pref_name": "SEMAGACESTAT", "inchikey": "PKXWXXPNHIWQHW-RCBQFDQVSA-N", "inchi": "InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1", "smiles": "CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21"}, {"compound_id": 3237930, "pref_name": "HEPTAGLYCOL ETHER SULFATE", "inchikey": "MVTDSFRJTVUNEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O13S/c19-1-2-23-3-4-24-5-6-25-7-8-26-9-10-27-11-12-28-13-14-29-15-16-30-17-18-31-32(20,21)22/h19H,1-18H2,(H,20,21,22)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3450264, "pref_name": "4-(3-(TRIFLUOROMETHYL)PHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "UHGJTAXZZVFHRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F3NO/c16-15(17,18)12-6-3-5-10(8-12)14-13-7-2-1-4-11(13)9-20-19-14/h1-8H,9H2", "smiles": "FC(F)(F)c1cccc(c1)C2=NOCc3ccccc23"}, {"compound_id": 3432260, "pref_name": "SID24802013 ", "inchikey": "MZZCTSOXAJBWAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O4S/c1-11-17(19(25)22-13-5-7-14(26-2)8-6-13)18(23-20(28)21-11)12-4-9-15(24)16(10-12)27-3/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,28)", "smiles": "COc1ccc(NC(=O)C2=C(C)N=C(S)NC2c3ccc(O)c(OC)c3)cc1"}, {"compound_id": 3251574, "pref_name": "C.I. DIRECT BLACK 122", "inchikey": "SSYZQXVEUDAUOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C58H41N15O24S4/c1-97-40-19-26(65-72-51-44(101(94,95)96)21-30-28(54(51)77)7-9-35(60)48(30)69-63-25-5-13-39(75)33(18-25)58(83)84)3-11-37(40)67-73-52-42(99(88,89)90)15-22-14-41(98(85,86)87)49(46(61)45(22)55(52)78)70-66-36-10-2-23(16-31(36)56(79)80)64-71-50-43(100(91,92)93)20-29-27(53(50)76)6-8-34(59)47(29)68-62-24-4-12-38(74)32(17-24)57(81)82/h2-21,74-78H,59-61H2,1H3,(H,79,80)(H,81,82)(H,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)/b68-62?,69-63+,70-66+,71-64+,72-65+,73-67+", "smiles": "COc1cc(ccc1N=Nc1c(O)c2c(N)c(N=Nc3ccc(cc3C(=O)O)N=Nc3c(cc4c(ccc(N)c4N=Nc4ccc(O)c(c4)C(=O)O)c3O)S(=O)(=O)O)c(cc2cc1S(=O)(=O)O)S(=O)(=O)O)N=Nc1c(cc2c(ccc(N)c2N=Nc2ccc(O)c(c2)C(=O)O)c1O)S(=O)(=O)O"}, {"compound_id": 3208198, "pref_name": "DICHLOROACETIC ANHYDRIDE", "inchikey": "RQHMQURGSQBBJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Cl4O3/c5-1(6)3(9)11-4(10)2(7)8/h1-2H", "smiles": "ClC(Cl)C(=O)OC(=O)C(Cl)Cl"}, {"compound_id": 3207282, "pref_name": "1,2,4-TRIFLUORO-3-NITROBENZENE", "inchikey": "FJIILSCVSZJKCV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2F3NO2/c7-3-1-2-4(8)6(5(3)9)10(11)12/h1-2H", "smiles": "O=[N+]([O-])C=1C(F)=CC=C(F)C1F"}, {"compound_id": 3254056, "pref_name": "1,1'-(DECYLIMINO)BISPROPAN-2-OL", "inchikey": "BVNRDHVWLFPWFU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H35NO2/c1-4-5-6-7-8-9-10-11-12-17(13-15(2)18)14-16(3)19/h15-16,18-19H,4-14H2,1-3H3", "smiles": "OC(C)CN(CCCCCCCCCC)CC(O)C"}, {"compound_id": 3232225, "pref_name": "BIS(2-((2-METHYL-1-OXOALLYL)OXY)ETHYL) 4,6-BIS(CHLOROFORMYL)ISOPHTHALATE", "inchikey": "HHADMXONRFLIKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl2O10/c1-11(2)19(27)31-5-7-33-21(29)15-10-16(14(18(24)26)9-13(15)17(23)25)22(30)34-8-6-32-20(28)12(3)4/h9-10H,1,3,5-8H2,2,4H3", "smiles": "CC(=C)C(=O)OCCOC(=O)c1cc(C(=O)OCCOC(=O)C(=C)C)c(cc1C(=O)Cl)C(=O)Cl"}, {"compound_id": 3446761, "pref_name": "N-(4-(4-TERT-BUTYLPHENOXY)BENZYL)-1-(3,4-DIMETHOXYPHENYL)METHANAMINE", "inchikey": "DNFAPRJLWYGIBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31NO3/c1-26(2,3)21-9-13-23(14-10-21)30-22-11-6-19(7-12-22)17-27-18-20-8-15-24(28-4)25(16-20)29-5/h6-16,27H,17-18H2,1-5H3", "smiles": "COc1ccc(CNCc2ccc(Oc3ccc(cc3)C(C)(C)C)cc2)cc1OC"}, {"compound_id": 3251212, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4,4'-[(PHENYLMETHYLENE)BIS[(2,5-DIMETHYL-4,1-PHENYLENE)AZO]]BIS[3-HYDROXY-N-PHENYL-", "inchikey": "HTDSBCRUCKCOAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C57H46N6O4/c1-34-30-49(60-62-52-43-26-16-14-20-39(43)32-47(54(52)64)56(66)58-41-22-10-6-11-23-41)36(3)28-45(34)51(38-18-8-5-9-19-38)46-29-37(4)50(31-35(46)2)61-63-53-44-27-17-15-21-40(44)33-48(55(53)65)57(67)59-42-24-12-7-13-25-42/h5-33,51,64-65H,1-4H3,(H,58,66)(H,59,67)/b62-60+,63-61+", "smiles": "Cc1cc(C(c2ccccc2)c2c(C)cc(N=Nc3c4ccccc4cc(C(=O)Nc4ccccc4)c3O)c(C)c2)c(C)cc1N=Nc1c2ccccc2cc(C(=O)Nc2ccccc2)c1O"}, {"compound_id": 3236211, "pref_name": "3-PYRIDINECARBONITRILE, 1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXO-", "inchikey": "YRGYYQCOWUULNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O2/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11)", "smiles": "Cc1cc(=O)[nH]c(O)c1C#N"}, {"compound_id": 3200210, "pref_name": "HOMOLYCORINE", "inchikey": "WXZAKVLYZHWSNF-KBRIMQKVSA-N", "smiles": "CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)OC"}, {"compound_id": 3437381, "pref_name": "2-(3-(4-BROMOBENZYLIDENE)-6-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "UJWIOISJODUAHM-NTEUORMPSA-N", "inchi": "InChI=1S/C19H16BrNO3/c1-12-2-7-17-16(8-12)19(24)14(10-21(17)11-18(22)23)9-13-3-5-15(20)6-4-13/h2-9H,10-11H2,1H3,(H,22,23)/b14-9+", "smiles": "Cc1ccc2N(CC(=O)O)C\\C(=C/c3ccc(Br)cc3)\\C(=O)c2c1"}, {"compound_id": 3438845, "pref_name": "4-(5-AMINO-7-(3-BROMOPHENYL)-6-CYANO-7HPYRANO[2,3-D]THIAZOL-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "LPAYNXXQNOXXDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14BrN5O3S2/c20-11-3-1-2-10(8-11)15-14(9-21)17(22)28-18-16(15)29-19(25-18)24-12-4-6-13(7-5-12)30(23,26)27/h1-8,15H,22H2,(H,24,25)(H2,23,26,27)", "smiles": "NC1=C(C#N)C(c2cccc(Br)c2)c3sc(Nc4ccc(cc4)S(=O)(=O)N)nc3O1"}, {"compound_id": 3247374, "pref_name": "4,5,6,7,7-PENTAMETHYLOCTAN-3-OL", "inchikey": "QIKQWLYMJZQXFA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28O/c1-8-12(14)10(3)9(2)11(4)13(5,6)7/h9-12,14H,8H2,1-7H3", "smiles": "OC(CC)C(C)C(C)C(C)C(C)(C)C"}, {"compound_id": 3241301, "pref_name": "METAMITRON", "inchikey": "VHCNQEUWZYOAEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3", "smiles": "CC1=NN=C(C(=O)N1N)C2=CC=CC=C2"}, {"compound_id": 3236869, "pref_name": "3-PENTYLCYCLOPENTYL BUTYRATE", "inchikey": "MVXQRSHCSLQAQL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-3-5-6-8-12-9-10-13(11-12)16-14(15)7-4-2/h12-13H,3-11H2,1-2H3", "smiles": "O=C(OC1CCC(CCCCC)C1)CCC"}, {"compound_id": 3454116, "pref_name": "N,N-DIETHYL-N'-TOSYLDODECANIMIDAMIDE", "inchikey": "XDAYPCFPLCKKQU-VHXPQNKSSA-N", "inchi": "InChI=1S/C23H40N2O2S/c1-5-8-9-10-11-12-13-14-15-16-23(25(6-2)7-3)24-28(26,27)22-19-17-21(4)18-20-22/h17-20H,5-16H2,1-4H3/b24-23-", "smiles": "CCCCCCCCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(CC)CC"}, {"compound_id": 3203386, "pref_name": "UREA, (3-HYDROXYPHENYL)-", "inchikey": "IPRCBIWIPMJXIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c8-7(11)9-5-2-1-3-6(10)4-5/h1-4,10H,(H3,8,9,11)", "smiles": "NC(=O)Nc1cc(O)ccc1"}, {"compound_id": 3216550, "pref_name": "N-(P-TOLYL)-P-TOLUENESULPHONAMIDE", "inchikey": "GPLXRIVINNIQFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO2S/c1-11-3-7-13(8-4-11)15-18(16,17)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3", "smiles": "Cc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1"}, {"compound_id": 3258391, "pref_name": "2,4-DIOXO-1,3-DIAZETIDINE-1,3-DIYLBIS[METHYLENE(1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIYL)] DIISOCYANATE", "inchikey": "RVJCLQNZJHNSIT-UHFFFAOYSA-N", "inchi": "InChI=1/C24H36N4O4/c1-21(2)7-17(25-15-29)9-23(5,11-21)13-27-19(31)28(20(27)32)14-24(6)10-18(26-16-30)8-22(3,4)12-24/h17-18H,7-14H2,1-6H3", "smiles": "O=C=NC1CC(C)(C)CC(C)(CN2C(=O)N(C2=O)CC3(C)CC(N=C=O)CC(C)(C)C3)C1"}, {"compound_id": 3454160, "pref_name": "N2-TERT-BUTYL-N3-(5-FLUORO-2-METHYLPHENYL)-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "NNSYKBQOROPSLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23FN4O2/c1-10-7-8-13(20)9-14(10)23-17(25)15-16(18(26)24-19(4,5)6)22-12(3)11(2)21-15/h7-9H,1-6H3,(H,23,25)(H,24,26)", "smiles": "Cc1ccc(F)cc1NC(=O)c2nc(C)c(C)nc2C(=O)NC(C)(C)C"}, {"compound_id": 3247906, "pref_name": "ETHYL 2,5-DIHYDROXYBENZOATE", "inchikey": "GCUPAENRSCPHBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,10-11H,2H2,1H3", "smiles": "CCOC(=O)c1c(O)ccc(O)c1"}, {"compound_id": 3195422, "pref_name": "(PENTAFLUOROPHENOXY)ACETYL CHLORIDE", "inchikey": "WQLJMPAQIWVNGS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H2ClF5O2/c9-2(15)1-16-8-6(13)4(11)3(10)5(12)7(8)14/h1H2", "smiles": "O=C(Cl)COC=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3203161, "pref_name": "(1,1-DIPROPYLBUTYL)AMMONIUM CHLORIDE", "inchikey": "ZDHVFXADPHSDRI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H23N.ClH/c1-4-7-10(11,8-5-2)9-6-3;/h4-9,11H2,1-3H3;1H", "smiles": "[Cl-].CCCC([NH3+])(CCC)CCC"}, {"compound_id": 3429739, "pref_name": "BRODIFACOUM", "inchikey": "VEUZZDOCACZPRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2", "smiles": "OC1=C(C2CC(Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16"}, {"compound_id": 3225795, "pref_name": "3-BROMOTHIOANISOLE", "inchikey": "NKYFJZAKUPSUSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3", "smiles": "CSc1cccc(Br)c1"}, {"compound_id": 3447226, "pref_name": "(+/-)-2-NITRO-N-(PROP-2-YNYL)-N-((TETRAHYDROFURAN-3-YL)METHYL)ETHENE-1,1-DIAMINE", "inchikey": "CMIVZKANJXICLP-JXMROGBWSA-N", "inchi": "InChI=1S/C10H15N3O3/c1-2-4-11-10(7-13(14)15)12-6-9-3-5-16-8-9/h1,7,9,11-12H,3-6,8H2/b10-7+", "smiles": "[O-][N+](=O)\\C=C(/NCC#C)\\NCC1CCOC1"}, {"compound_id": 3202064, "pref_name": "ARABINONO-1,4-LACTONE", "inchikey": "GRYOZULSNCMRHE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O5/c6-1-2(7)4-3(8)5(9)10-4/h2-4,6-8H,1H2", "smiles": "O=C1OC(C1O)C(O)CO"}, {"compound_id": 3248028, "pref_name": "N-(4-AMINOPHENYL)-N-METHYL-2-(4-METHYLPIPERAZIN-1-YL)ACETAMIDE", "inchikey": "LBWNQLVDYPNHAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N4O/c1-16-7-9-18(10-8-16)11-14(19)17(2)13-5-3-12(15)4-6-13/h3-6H,7-11,15H2,1-2H3", "smiles": "CN(C(=O)CN1CCN(C)CC1)c1ccc(N)cc1"}, {"compound_id": 3429598, "pref_name": "20-HYDROXYECDYSONE", "inchikey": "NKDFYOWSKOHCCO-YPVLXUMRSA-N", "inchi": "InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1", "smiles": "CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3193954, "pref_name": "BUTENYLBENZENE", "inchikey": "MPMBRWOOISTHJV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h3-9H,2H2,1H3", "smiles": "C=1C=CC(=CC1)C=CCC"}, {"compound_id": 3198820, "pref_name": "2-ETHYLBUTYL METHACRYLATE", "inchikey": "CHNGPLVDGWOPMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-5-9(6-2)7-12-10(11)8(3)4/h9H,3,5-7H2,1-2,4H3", "smiles": "CCC(CC)COC(=O)C(=C)C"}, {"compound_id": 3452282, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-TERT-BUTYL-5,6,9A,11A-TETRAMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "GZMHUKMSMHOGAI-QPLKWUTOSA-N", "inchi": "InChI=1S/C25H40N2O2/c1-15-20(28)11-13-25(6)18-10-12-24(5)17(16(18)14-27(7)21(15)25)8-9-19(24)22(29)26-23(2,3)4/h16-19H,8-14H2,1-7H3,(H,26,29)/t16-,17-,18-,19+,24-,25+/m0/s1", "smiles": "CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@@H]2[C@@]4(C)CCC(=O)C(=C14)C"}, {"compound_id": 3240708, "pref_name": "8-OXO-1,5,6,8-TETRAHYDRO-2H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCINE-3(4H)-CARBALDEHYDE (N-FORMYLCYTISINE)", "inchikey": "PCYQRXYBKKZUSR-VHSXEESVSA-N", "inchi": "InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1", "smiles": "C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)C=O"}, {"compound_id": 3250382, "pref_name": "CLORIDAROL", "inchikey": "KBFBRIPYVVGWRS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11ClO2/c16-12-7-5-10(6-8-12)15(17)14-9-11-3-1-2-4-13(11)18-14/h1-9,15,17H", "smiles": "ClC1=CC=C(C=C1)C(O)C=2OC=3C=CC=CC3C2"}, {"compound_id": 3444102, "pref_name": "(E)-N-METHYL-3-(2-CHLOROPHENYL)-2-(PHENYL)-PROP-2-ENAMIDE", "inchikey": "PDOVDHMOYJCYIH-SDNWHVSQSA-N", "inchi": "InChI=1S/C16H14ClNO/c1-18-16(19)14(12-7-3-2-4-8-12)11-13-9-5-6-10-15(13)17/h2-11H,1H3,(H,18,19)/b14-11+", "smiles": "CNC(=O)\\C(=C\\c1ccccc1Cl)\\c2ccccc2"}, {"compound_id": 3431157, "pref_name": "1-{[(2,6-DICHLOROPHENYL)-3-(NAPHTHALEN-1-YL)]METHYLENE}-1,3-DIHYDRO-INDOL-2-ONE ", "inchikey": "BEHNMIILUNLZOJ-HKWRFOASSA-N", "inchi": "InChI=1S/C25H15Cl2NO/c26-21-12-6-13-22(27)24(21)28-23-14-4-3-11-19(23)20(25(28)29)15-17-9-5-8-16-7-1-2-10-18(16)17/h1-15H/b20-15-", "smiles": "Clc1cccc(Cl)c1N2C(=O)\\C(=C/c3cccc4ccccc34)\\c5ccccc25"}, {"compound_id": 3438819, "pref_name": "9-(4-PROPYLPIPERAZINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "JLTLKUVDHHGCEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O2S/c1-2-6-22-7-9-23(10-8-22)20(25)14-3-4-18-16(12-14)15-5-11-26-13-17(15)19(24)21-18/h3-4,12H,2,5-11,13H2,1H3,(H,21,24)", "smiles": "CCCN1CCN(CC1)C(=O)c2ccc3NC(=O)C4=C(CCSC4)c3c2"}, {"compound_id": 3210537, "pref_name": "SPIRO[5.6]DODECAN-7-OL", "inchikey": "KZSZWINZIRXXGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c13-11-7-3-1-4-8-12(11)9-5-2-6-10-12/h11,13H,1-10H2", "smiles": "OC1CCCCCC12CCCCC2"}, {"compound_id": 3448565, "pref_name": "RAC-N-(4-CHLOROPHENYL)-2-ACETYLAMINO-2-ETHOXYCARBONYL-3-(2-FURYL)-PROPANAMIDE", "inchikey": "PRZGTDGPAKQWCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O5/c1-3-25-17(24)18(21-12(2)22,11-15-5-4-10-26-15)16(23)20-14-8-6-13(19)7-9-14/h4-10H,3,11H2,1-2H3,(H,20,23)(H,21,22)", "smiles": "CCOC(=O)C(Cc1occc1)(NC(=O)C)C(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3235961, "pref_name": "METHYL 9,10-EPOXYSTEARATE", "inchikey": "CAMHHLOGFDZBBG-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3", "smiles": "O=C(OC)CCCCCCCC1OC1CCCCCCCC"}, {"compound_id": 3218715, "pref_name": "S-(2-CARBOXYPROPYL)CYSTEAMINE", "inchikey": "UFRVABODKAYFCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2S/c1-5(6(8)9)4-10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)", "smiles": "CC(CSCCN)C(O)=O"}, {"compound_id": 3197959, "pref_name": "1-[2-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL]PYRIDINIUM CHLORIDE", "inchikey": "WJRAWLJYIVLGHB-UHFFFAOYSA-M", "inchi": "InChI=1/C21H21ClN5O2.ClH/c1-2-26(15-14-25-12-4-3-5-13-25)18-8-6-17(7-9-18)23-24-21-11-10-19(27(28)29)16-20(21)22;/h3-13,16H,2,14-15H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].[O-][N+](=O)c3ccc(N=Nc1ccc(cc1)N(CC[n+]2ccccc2)CC)c(Cl)c3"}, {"compound_id": 3252428, "pref_name": "DIETHYL ADIPATE", "inchikey": "VIZORQUEIQEFRT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3", "smiles": "O=C(OCC)CCCCC(=O)OCC"}, {"compound_id": 3432383, "pref_name": "SID26659159 ", "inchikey": "JOBMXNSRPOTXGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3/c21-16(19-13-7-2-1-3-8-13)11-6-12-20-17(22)14-9-4-5-10-15(14)18(20)23/h1-5,7-10H,6,11-12H2,(H,19,21)", "smiles": "O=C(CCCN1C(=O)c2ccccc2C1=O)Nc3ccccc3"}, {"compound_id": 3235306, "pref_name": "PERFLUOROBUTANOYL FLUORIDE", "inchikey": "YYXWJNBPHDUWJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F8O/c5-1(13)2(6,7)3(8,9)4(10,11)12", "smiles": "O=C(C(C(C(F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3201010, "pref_name": "DIPEROXYSUCCINIC ACID", "inchikey": "ADKBGLXGTKOWIU-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6O6/c5-3(9-7)1-2-4(6)10-8/h7-8H,1-2H2", "smiles": "O=C(OO)CCC(=O)OO"}, {"compound_id": 3431122, "pref_name": "5-((4-OXO-4H-CHROMEN-3-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE ", "inchikey": "RRGNBDARMIMGAY-BJMVGYQFSA-N", "inchi": "InChI=1S/C13H7NO4S/c15-11-7(5-10-12(16)14-13(17)19-10)6-18-9-4-2-1-3-8(9)11/h1-6H,(H,14,16,17)/b10-5+", "smiles": "O=C1NC(=O)\\C(=C/C2=COc3ccccc3C2=O)\\S1"}, {"compound_id": 3256101, "pref_name": "2-(DIMETHYLAMINO)ETHYL MYRISTATE", "inchikey": "WVTLMDGNANZSAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19(2)3/h4-17H2,1-3H3", "smiles": "CCCCCCCCCCCCCC(=O)OCCN(C)C"}, {"compound_id": 3204519, "pref_name": "4,5A-EPOXY-14-HYDROXY-3-METHOXY-17-METHYL-6-OXOMORPHINAN HYDROGEN TEREPHTHALATE", "inchikey": "NRJLPDFIXKADPQ-RKXJKUSZSA-N", "inchi": "InChI=1/C18H21NO4.C8H6O4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;9-7(10)5-1-2-6(4-3-5)8(11)12/h3-4,13,16,21H,5-9H2,1-2H3;1-4H,(H,9,10)(H,11,12)", "smiles": "COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O.OC(=O)c6ccc(cc6)C(=O)O"}, {"compound_id": 3429158, "pref_name": "PROPANE-2-SULFONIC ACID 3-(2-{(R)-(R)-2-HYDROXY-2-[3-(THIOPHENE-2-SULFONYLAMINO)-PHENYL]-ETHYLAMINO}-PROPYL)-1H-INDOL-7-YL ESTER ", "inchikey": "YSWZMAWNVCMFHO-JPYJTQIMSA-N", "inchi": "InChI=1S/C26H31N3O6S3/c1-17(2)38(33,34)35-24-10-5-9-22-20(15-28-26(22)24)13-18(3)27-16-23(30)19-7-4-8-21(14-19)29-37(31,32)25-11-6-12-36-25/h4-12,14-15,17-18,23,27-30H,13,16H2,1-3H3/t18-,23+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OS(=O)(=O)C(C)C)cccc12)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3"}, {"compound_id": 3208028, "pref_name": "4'-CHLORO-N-METHYLFORMANILIDE", "inchikey": "XWQPXHSGRKRZPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO/c1-10(6-11)8-4-2-7(9)3-5-8/h2-6H,1H3", "smiles": "CN(C=O)C1=CC=C(Cl)C=C1"}, {"compound_id": 3251905, "pref_name": "PENTAFLUOROETHANE", "inchikey": "GTLACDSXYULKMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H", "smiles": "FC(F)C(F)(F)F"}, {"compound_id": 3446372, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(3''-METHOXY)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "CUUBHGGFAQBGRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N2O/c1-31-23-16-10-15-22(19-23)30-27(21-13-6-3-7-14-21)28(30)24-17-8-9-18-25(24)29-26(28)20-11-4-2-5-12-20/h2-19,27H,1H3", "smiles": "COc1cccc(c1)N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3449510, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-ISOPROPYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "AGIHPEPFCKAOLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17F2NO/c1-11(2)12-6-8-13(9-7-12)16-10-22-18(21-16)17-14(19)4-3-5-15(17)20/h3-9,11,16H,10H2,1-2H3", "smiles": "CC(C)c1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3234518, "pref_name": "5-AMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENESULPHONIC ACID", "inchikey": "BEQOZTJJZZOVBR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9NO5S/c15-9-5-1-3-7-11(9)13(16)8-4-2-6-10(21(18,19)20)12(8)14(7)17/h1-6H,15H2,(H,18,19,20)", "smiles": "O=C1C2=CC=CC(=C2C(=O)C=3C=CC=C(N)C13)S(=O)(=O)O"}, {"compound_id": 3206751, "pref_name": "C18 ALKYL AMIDOPROPYLBETAINE", "inchikey": "VNIGNCJKPMZIGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(29)27-22-20-23-28(2,3)24-26(30)31/h4-24H2,1-3H3,(H-,27,29,30,31)", "smiles": "[O-]C(C[N+](C)(C)CCCNC(CCCCCCCCCCCCCCCCCC)=O)=O"}, {"compound_id": 3193706, "pref_name": "BETA-TERPINEOL", "inchikey": "RUJPNZNXGCHGID-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3", "smiles": "CC(=C)C1CCC(C)(O)CC1"}, {"compound_id": 3238071, "pref_name": "THIAZOLE, 2,5-DIETHYL-4-METHYL-", "inchikey": "AEVBKBWVXISVBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NS/c1-4-7-6(3)9-8(5-2)10-7/h4-5H2,1-3H3", "smiles": "CC1=C(CC)SC(CC)=N1"}, {"compound_id": 3235354, "pref_name": "CI 18690", "inchikey": "BPXUORFDPOHLBM-JSAVKQRWSA-N", "inchi": "InChI=1S/2C17H14N4O3.Cr/c2*1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;/h2*2-10,23-24H,1H3;/q;;+3/p-3", "smiles": "[Cr+3]|1|2|3|4(|[O-]C(=C5C=CC=CC5=N|1N=C6C(=NN(c7ccccc7)C6=O|2)C)[O-])|[O-]C(=C8C=CC=CC8=N|3N=C9C(=NN(c%10ccccc%10)C9=O|4)C)[O-].[H+]"}, {"compound_id": 3260545, "pref_name": "QUAMECTANT AM-50", "inchikey": "FTXJJWSBDNXQSL-UHFFFAOYSA-O", "inchi": "InChI=1S/C10H22N2O2/c1-10(13)11-6-9-14-8-5-7-12(2,3)4/h5-9H2,1-4H3/p+1", "smiles": "[Cl-].CC(=O)NCCOCCC[N+](C)(C)C"}, {"compound_id": 3427558, "pref_name": "7-ALLYLOXYCOUMARIN", "inchikey": "KWNHWLBNDYLDEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h2-6,8H,1,7H2", "smiles": "C=CCOc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3444098, "pref_name": "N-(3,4-DICHLOROPHENYL)-4-(2-HYDROXYPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "YUSBEJKHPKZOJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N3O3/c1-9-15(17(25)22-10-6-7-12(19)13(20)8-10)16(23-18(26)21-9)11-4-2-3-5-14(11)24/h2-8,16,24H,1H3,(H,22,25)(H2,21,23,26)", "smiles": "CC1=C(C(NC(=O)N1)c2ccccc2O)C(=O)Nc3ccc(Cl)c(Cl)c3"}, {"compound_id": 3201997, "pref_name": "ETHYL 3,4,5,6,7,8-HEXAHYDRO-4,4-DIMETHYL-2-OXO-2H-1-BENZOPYRAN-3-CARBOXYLATE", "inchikey": "AVEWKITZFFDLLF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O4/c1-4-17-12(15)11-13(16)18-10-8-6-5-7-9(10)14(11,2)3/h11H,4-8H2,1-3H3", "smiles": "O=C1OC2=C(CCCC2)C(C)(C)C1C(=O)OCC"}, {"compound_id": 3225069, "pref_name": "N-(4-((((BUTYLAMINO)CARBONYL)AMINO)SULPHONYL)PHENYL)ACETAMIDE", "inchikey": "ZIFOWKKZIWXFJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O4S/c1-3-4-9-14-13(18)16-21(19,20)12-7-5-11(6-8-12)15-10(2)17/h5-8H,3-4,9H2,1-2H3,(H,15,17)(H2,14,16,18)", "smiles": "CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)C)cc1"}, {"compound_id": 3448065, "pref_name": "2-(4-CHLORO-2-FLUOROPHENYL)-TETRAHYDRO-2H-PYRIDO[1,2-A]PYRAZINE-1,3(4H,6H)-DIONE", "inchikey": "CZWZZTBNFJGTFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClFN2O2/c15-9-4-5-11(10(16)7-9)18-13(19)8-17-6-2-1-3-12(17)14(18)20/h4-5,7,12H,1-3,6,8H2", "smiles": "Fc1cc(Cl)ccc1N2C(=O)CN3CCCCC3C2=O"}, {"compound_id": 3260594, "pref_name": "7-[4,5-DIHYDRO-4-[(2-HYDROXY-3-NITRO-5-SULPHOPHENYL)AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "JIXGILGRJFRWNU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H15N5O11S2/c1-9-18(22-21-15-6-13(38(34,35)36)7-16(19(15)27)25(29)30)20(28)24(23-9)11-2-3-14-10(4-11)5-12(8-17(14)26)37(31,32)33/h2-8,18,26-27H,1H3,(H,31,32,33)(H,34,35,36)", "smiles": "O=C1N(N=C(C)C1N=NC=2C=C(C=C(C2O)[N+](=O)[O-])S(=O)(=O)O)C3=CC=C4C(O)=CC(=CC4=C3)S(=O)(=O)O"}, {"compound_id": 3253787, "pref_name": "(PERFLUORO-3-METHYLBUTYL)-2-HYDROXYPROPYL ACRYLATE", "inchikey": "UMWCHHTXFDYJDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9F11O3/c1-2-6(24)25-4-5(23)3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22/h2,5,23H,1,3-4H2", "smiles": "OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 2321407, "pref_name": "ETACONAZOLE", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3", "smiles": "CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1"}, {"compound_id": 3445269, "pref_name": "6-CHLORO-9-[[O-(CHLOROMETHYL)PHENYL]METHYL]PURINE", "inchikey": "CVDHPMAOKRJQPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2N4/c14-5-9-3-1-2-4-10(9)6-19-8-18-11-12(15)16-7-17-13(11)19/h1-4,7-8H,5-6H2", "smiles": "ClCc1ccccc1Cn2cnc3c(Cl)ncnc23"}, {"compound_id": 2321107, "pref_name": "METHAPYRILENE", "inchikey": "HNJJXZKZRAWDPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3", "smiles": "CN(C)CCN(Cc1cccs1)c1ccccn1"}, {"compound_id": 3237203, "pref_name": "2-METHOXYETHYL ACETATE", "inchikey": "XLLIQLLCWZCATF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-5(6)8-4-3-7-2/h3-4H2,1-2H3", "smiles": "COCCOC(C)=O"}, {"compound_id": 3454786, "pref_name": "N,N-DIMETHYL-3-NITRO-5,5-DIPROPYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-AMINE", "inchikey": "VDBIFWASLBXJJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O2/c1-5-9-18(10-6-2)11-7-8-14-12-16(19(3)4)17(20(21)22)13-15(14)18/h12-13H,5-11H2,1-4H3", "smiles": "CCCC1(CCC)CCCc2cc(N(C)C)c(cc12)[N+](=O)[O-]"}, {"compound_id": 3440127, "pref_name": "3,3-DIETHYL-4,5-DIHYDRO-5-(4-[4-PHENYL]PIPERIDINYLMETHYL)-2(3H)-FURANONE", "inchikey": "QXWCXINSIZPSKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29NO2/c1-3-20(4-2)14-18(23-19(20)22)15-21-12-10-17(11-13-21)16-8-6-5-7-9-16/h5-9,17-18H,3-4,10-15H2,1-2H3", "smiles": "CCC1(CC)CC(CN2CCC(CC2)c3ccccc3)OC1=O"}, {"compound_id": 3210037, "pref_name": "(4-NONYLPHENYL) HYDROGEN SULFATE", "inchikey": "CQGBQHVFCCEEPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O4S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19-20(16,17)18/h10-13H,2-9H2,1H3,(H,16,17,18)", "smiles": "CCCCCCCCCc1ccc(cc1)OS(=O)(=O)O"}, {"compound_id": 3447617, "pref_name": "(2S,3AR,6AR)-2-CYCLOHEXYL-5-METHOXYHEXAHYDROFURO[2,3-B]FURAN-3A-OL", "inchikey": "LKBUDNJZJUQKLZ-FUODJGDSSA-N", "inchi": "InChI=1S/C13H22O4/c1-15-11-8-13(14)7-10(16-12(13)17-11)9-5-3-2-4-6-9/h9-12,14H,2-8H2,1H3/t10-,11?,12+,13+/m0/s1", "smiles": "COC1C[C@]2(O)C[C@H](O[C@@H]2O1)C3CCCCC3"}, {"compound_id": 3216755, "pref_name": "4,4',4''-TRIMETHOXYTRITYL ALCOHOL", "inchikey": "JCLOLVVCZNYDIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3", "smiles": "COc1ccc(cc1)C(O)(c1ccc(OC)cc1)c1ccc(OC)cc1"}, {"compound_id": 3438043, "pref_name": "PHENYL 3-(4-(4-BROMOPHENYL)-5-CYANO-6-OXO-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)PROPANOATE", "inchikey": "ABXVINMVEWOIAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14BrN3O3S/c21-14-8-6-13(7-9-14)18-16(12-22)19(26)24-20(23-18)28-11-10-17(25)27-15-4-2-1-3-5-15/h1-9H,10-11H2,(H,23,24,26)", "smiles": "Brc1ccc(cc1)C2=C(C#N)C(=O)NC(=N2)SCCC(=O)Oc3ccccc3"}, {"compound_id": 3204128, "pref_name": "N-(2-AMINOETHYL)-4-TERT-BUTYL-2,6-XYLYLACETAMIDE", "inchikey": "ZETWQXPEVKRTDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15(19)18-7-6-17/h8-9H,6-7,10,17H2,1-5H3,(H,18,19)", "smiles": "CC1=CC(=CC(C)=C1CC(=O)NCCN)C(C)(C)C"}, {"compound_id": 3219976, "pref_name": "FLEZELASTINE", "inchikey": "HQFSNUYUXXPVKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30FN3O/c30-24-14-12-23(13-15-24)21-28-26-10-4-5-11-27(26)29(34)33(31-28)25-9-6-18-32(20-17-25)19-16-22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2", "smiles": "[H+].[Cl-].Fc1ccc(CC2=NN(C3CCCN(CC3)CCc4ccccc4)C(=O)c5ccccc25)cc1"}, {"compound_id": 3203235, "pref_name": "FLUORENE", "inchikey": "NIHNNTQXNPWCJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2", "smiles": "c(c(c(c1ccc2)c2)ccc3)(c3)C1"}, {"compound_id": 3437408, "pref_name": "2-(3-(3,5-DIMETHOXYBENZYLIDENE)-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "RGYYGPUGRLZPHW-VIZOYTHASA-N", "inchi": "InChI=1S/C21H21NO5/c1-13-5-4-6-18-20(13)22(12-19(23)24)11-15(21(18)25)7-14-8-16(26-2)10-17(9-14)27-3/h4-10H,11-12H2,1-3H3,(H,23,24)/b15-7+", "smiles": "COc1cc(OC)cc(\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O)c1"}, {"compound_id": 3221440, "pref_name": "METHYL 2,5-DIHYDRO-2,5-DIOXO-1H-PYRROLE-1-CARBOXYLATE", "inchikey": "LLAZQXZGAVBLRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO4/c1-11-6(10)7-4(8)2-3-5(7)9/h2-3H,1H3", "smiles": "COC(=O)N1C(=O)C=CC1=O"}, {"compound_id": 3261645, "pref_name": "3-[[2-(2-HYDROXYETHOXY)ETHYL]IMINO]-2,2-DIMETHYLPROPYL DODECANOATE", "inchikey": "OIOXSPCSRJPJNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H41NO4/c1-4-5-6-7-8-9-10-11-12-13-20(24)26-19-21(2,3)18-22-14-16-25-17-15-23/h18,23H,4-17,19H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)OCC(C)(C)C=NCCOCCO"}, {"compound_id": 3261216, "pref_name": "GDP-4-KETO-6-DEOXYMANNOSE", "inchikey": "PNHLMHWWFOPQLK-BKUUWRAGSA-N", "inchi": "InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1", "smiles": "C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)N=C(N)Nc34)[C@@H](O)[C@@H](O)C1=O"}, {"compound_id": 2124261, "pref_name": "INAMRINONE LACTATE", "inchikey": "DOSIONJFGDSKCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O.C3H6O3/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7;1-2(4)3(5)6/h1-6H,11H2,(H,13,14);2,4H,1H3,(H,5,6)", "smiles": "CC(O)C(=O)O.Nc1cc(-c2ccncc2)c[nH]c1=O"}, {"compound_id": 3450637, "pref_name": "(-)-(1S,3R,4S)-1-HYDROXYMENTHYL 3-MONOACETATE", "inchikey": "HJKXFVFMPIPGPT-TUAOUCFPSA-N", "inchi": "InChI=1S/C12H22O3/c1-8(2)10-5-6-12(4,14)7-11(10)15-9(3)13/h8,10-11,14H,5-7H2,1-4H3/t10-,11+,12-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@](C)(O)C[C@H]1OC(=O)C"}, {"compound_id": 3428493, "pref_name": "(5-FLUORO-1H-INDOL-2-YL)-(4-METHYL-PIPERAZIN-1-YL)-METHANONE ", "inchikey": "MIGREITXIMIAAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16FN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3", "smiles": "CN1CCN(CC1)C(=O)c2cc3cc(F)ccc3[nH]2"}, {"compound_id": 3198811, "pref_name": "ETHYL 3-(METHYLTHIO)PROPIONATE", "inchikey": "YSNWHRKJEKWJNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3", "smiles": "CCOC(=O)CCSC"}, {"compound_id": 3226513, "pref_name": "ISOAMYL FORMATE", "inchikey": "XKYICAQFSCFURC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3", "smiles": "CC(C)CCOC=O"}, {"compound_id": 3240654, "pref_name": "2,3-DIMETHOXY-5-SULPHOBENZOIC ACID", "inchikey": "ARYSOZFIGZXBFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O7S/c1-15-7-4-5(17(12,13)14)3-6(9(10)11)8(7)16-2/h3-4H,1-2H3,(H,10,11)(H,12,13,14)", "smiles": "COc1cc(cc(C(=O)O)c1OC)S(=O)(=O)O"}, {"compound_id": 3260011, "pref_name": "2-AMINO-4,6-DICHLOROPYRIMIDINE", "inchikey": "JPZOAVGMSDSWSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3Cl2N3/c5-2-1-3(6)9-4(7)8-2/h1H,(H2,7,8,9)", "smiles": "Nc1nc(Cl)cc(Cl)n1"}, {"compound_id": 3429025, "pref_name": "SLAZINIC ACID", "inchikey": "QQTKVXCQLZIJPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3", "smiles": "Cc1cc(O)c(C=O)c2Oc3c(OC(=O)c12)c(CO)c(O)c4C(=O)OC(O)c34"}, {"compound_id": 3240264, "pref_name": "4-(2,6-DICHLORO-4-NITROPHENYLAZO)-2,5-DIMETHOXYBENZENEDIAZONIUM CHLORIDE", "inchikey": "VAFJPYKXZLFJND-UHFFFAOYSA-M", "inchi": "InChI=1/C14H10Cl2N5O4.ClH/c1-24-12-6-11(13(25-2)5-10(12)18-17)19-20-14-8(15)3-7(21(22)23)4-9(14)16;/h3-6H,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].N#[N+]C1=CC(OC)=C(N=NC2=C(Cl)C=C(C=C2Cl)[N+](=O)[O-])C=C1OC"}, {"compound_id": 3433513, "pref_name": "N-(2,6-DIFLUOROBENZOYL)-N'-(3-METHYL-4-HEPTAFLUOROISOPROPYLPHENYL)UREA", "inchikey": "GLRDLCILUOOCMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11F9N2O2/c1-8-7-9(16(21,17(22,23)24)18(25,26)27)5-6-12(8)28-15(31)29-14(30)13-10(19)3-2-4-11(13)20/h2-7H,1H3,(H2,28,29,30,31)", "smiles": "Cc1cc(ccc1NC(=O)NC(=O)c2c(F)cccc2F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 2132102, "pref_name": "N6022", "inchikey": "YVPGZQLRPAGKLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)", "smiles": "Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1"}, {"compound_id": 3447149, "pref_name": "RS-TRANS-4-CHLORO-N-(4-CYANO-3-METHOXYBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "CWZCUMLAKJANAL-VMPITWQZSA-N", "inchi": "InChI=1S/C18H23ClN2O2/c1-13(2)11-21(18(22)8-5-14(3)19)12-15-6-7-16(10-20)17(9-15)23-4/h5-9,13-14H,11-12H2,1-4H3/b8-5+", "smiles": "COc1cc(CN(CC(C)C)C(=O)\\C=C\\C(C)Cl)ccc1C#N"}, {"compound_id": 3444939, "pref_name": "4-(4-CHLORO-5-(4-FLUOROPHENYL)-8,8-DIMETHYL-6-OXO-6,7,8,9-TETRAHYDROPYRIMIDO[4,5-B]QUINOLIN-10(5H)-YL)BENZENESULFONAMIDE", "inchikey": "ZICBRKFYJIGQRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22ClFN4O3S/c1-25(2)11-18-21(19(32)12-25)20(14-3-5-15(27)6-4-14)22-23(26)29-13-30-24(22)31(18)16-7-9-17(10-8-16)35(28,33)34/h3-10,13,20H,11-12H2,1-2H3,(H2,28,33,34)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(c3ccc(cc3)S(=O)(=O)N)c4ncnc(Cl)c4C2c5ccc(F)cc5"}, {"compound_id": 3449693, "pref_name": "6-O-PROPIONYLSWIETENOLIDE", "inchikey": "DCMZLIDAKXQBJC-ILNDCPOUSA-N", "inchi": "InChI=1S/C30H38O9/c1-7-38-27(35)21(26(34)36-6)22-28(2,3)23(32)17-12-16-18(30(22,5)24(17)33)8-10-29(4)19(16)13-20(31)39-25(29)15-9-11-37-14-15/h9,11,14,17-18,21-23,25,32H,7-8,10,12-13H2,1-6H3/t17-,18-,21+,22-,23+,25-,29+,30+/m0/s1", "smiles": "CCOC(=O)[C@H]([C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O)C(=O)OC"}, {"compound_id": 3209361, "pref_name": "BIS[3-(ALLYLOXY)-2,2-BIS[(ALLYLOXY)METHYL]PROPYL] MALEATE", "inchikey": "JTLFNSMMENANMV-YPKPFQOOSA-N", "inchi": "InChI=1/C32H48O10/c1-7-15-35-21-31(22-36-16-8-2,23-37-17-9-3)27-41-29(33)13-14-30(34)42-28-32(24-38-18-10-4,25-39-19-11-5)26-40-20-12-6/h7-14H,1-6,15-28H2", "smiles": "O=C(OCC(COCC=C)(COCC=C)COCC=C)C=CC(=O)OCC(COCC=C)(COCC=C)COCC=C"}, {"compound_id": 3453039, "pref_name": "2-(4-METHOXYPHENYL)1-METHYL-3-PHENYL-3,4-DIHYDRO-1HBENZO[E][1,2,4]TRIAZEPIN-5(2H)-ONE", "inchikey": "DQJIGAKCFBRQPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O2/c1-24-20-11-7-6-10-19(20)21(26)23-25(17-8-4-3-5-9-17)22(24)16-12-14-18(27-2)15-13-16/h3-15,22H,1-2H3,(H,23,26)", "smiles": "COc1ccc(cc1)C2N(C)c3ccccc3C(=O)NN2c4ccccc4"}, {"compound_id": 3244885, "pref_name": "AMMONIUM 1,4-DIHYDRO-1,4-DIOXONAPHTHALENE-2-SULPHONATE", "inchikey": "NXKJPCDZJAZKRM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6O5S.H3N/c11-8-5-9(16(13,14)15)10(12)7-4-2-1-3-6(7)8;/h1-5H,(H,13,14,15);1H3", "smiles": "O=C1C=C(C(=O)C=2C=CC=CC12)S(=O)(=O)[O-].[NH4+]"}, {"compound_id": 3449144, "pref_name": "2-ALLYL-4-ETHOXY-1-METHOXYBENZENE", "inchikey": "IPJSQMFOHLUJCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-4-6-10-9-11(14-5-2)7-8-12(10)13-3/h4,7-9H,1,5-6H2,2-3H3", "smiles": "CCOc1ccc(OC)c(CC=C)c1"}, {"compound_id": 3455346, "pref_name": "2-CHLORO-N-(1-(4-CHLOROPHENYL)VINYL)-N-(2,6-DIMETHYLPHENYL)ACETAMIDE", "inchikey": "AZUCCDAWCODEDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2NO/c1-12-5-4-6-13(2)18(12)21(17(22)11-19)14(3)15-7-9-16(20)10-8-15/h4-10H,3,11H2,1-2H3", "smiles": "Cc1cccc(C)c1N(C(=O)CCl)C(=C)c2ccc(Cl)cc2"}, {"compound_id": 3251405, "pref_name": "CHLOROBENZENE", "inchikey": "MVPPADPHJFYWMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H", "smiles": "Clc1ccccc1"}, {"compound_id": 3452914, "pref_name": "5-(4-NITROPHENYL)-N-PHENYL-2-(4-DIMETHYLAMINOBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "HLXFNTYGXBVCPQ-ULJHMMPZSA-N", "inchi": "InChI=1S/C29H25N5O4S/c1-18-25(27(35)31-21-7-5-4-6-8-21)26(20-11-15-23(16-12-20)34(37)38)33-28(36)24(39-29(33)30-18)17-19-9-13-22(14-10-19)32(2)3/h4-17,26H,1-3H3,(H,31,35)/b24-17-", "smiles": "CN(C)c1ccc(\\C=C\\2/SC3=NC(=C(C(N3C2=O)c4ccc(cc4)[N+](=O)[O-])C(=O)Nc5ccccc5)C)cc1"}, {"compound_id": 3452234, "pref_name": "4-(4-CHLOROPHENYL)-2-DIMETHYLAMINOMETHYLENEAMINO-9-METHYL-4H-PYRANO-[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "ODRJEPGQOJHUQG-LGJNPRDNSA-N", "inchi": "InChI=1S/C23H19ClN4O/c1-14-4-5-16-8-11-18-20(15-6-9-17(24)10-7-15)19(12-25)23(26-13-28(2)3)29-22(18)21(16)27-14/h4-11,13,20H,1-3H3/b26-13+", "smiles": "CN(C)\\C=N\\C1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4ccc(C)nc4c3O1"}, {"compound_id": 3260151, "pref_name": "BENZOIC ACID, 2,3-DICHLORO-6-NITRO-, METHYL ESTER", "inchikey": "XWTXRZUNNXJKKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2NO4/c1-15-8(12)6-5(11(13)14)3-2-4(9)7(6)10/h2-3H,1H3", "smiles": "COC(=O)c1c(ccc(Cl)c1Cl)[N+](=O)[O-]"}, {"compound_id": 3215285, "pref_name": "AMBRUTICIN", "inchikey": "TYIXBSJXUFTELJ-BDJDWOEQSA-N", "inchi": "InChI=1S/C28H42O6/c1-6-24-17(3)8-11-25(34-24)18(4)13-16(2)7-9-21-19(5)22(21)10-12-26-28(32)23(29)14-20(33-26)15-27(30)31/h7-10,12-13,16,19-26,28-29,32H,6,11,14-15H2,1-5H3,(H,30,31)/b9-7+,12-10+,18-13+/t16-,19-,20+,21+,22+,23+,24-,25-,26?,28-/m1/s1", "smiles": "[Na+].CC[C@H]1O[C@H](CC=C1C)C(C)=C[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2C=CC3O[C@@H](C[C@H](O)[C@H]3O)CC([O-])=O"}, {"compound_id": 3430824, "pref_name": "5-HYDROXYAURANETIN", "inchikey": "KBYYZSYVUWCARH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O8/c1-23-11-8-6-10(7-9-11)15-17(24-2)13(21)12-14(22)18(25-3)20(27-5)19(26-4)16(12)28-15/h6-9,22H,1-5H3", "smiles": "COC1=C(Oc2c(OC)c(OC)c(OC)c(O)c2C1=O)c3ccc(OC)cc3"}, {"compound_id": 2125745, "pref_name": "ALOFANIB", "inchikey": "QUQGQIASFYWKAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O6S/c1-12-8-18(22(25)26)17(10-16(12)14-5-3-7-20-11-14)21-29(27,28)15-6-2-4-13(9-15)19(23)24/h2-11,21H,1H3,(H,23,24)", "smiles": "Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cccnc1"}, {"compound_id": 3215191, "pref_name": "DIPENTAERYTHRITYL HEXAHEPTANOATE", "inchikey": "QGIFGDDZGUSRAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H94O13/c1-7-13-19-25-31-45(53)60-39-51(40-61-46(54)32-26-20-14-8-2,41-62-47(55)33-27-21-15-9-3)37-59-38-52(42-63-48(56)34-28-22-16-10-4,43-64-49(57)35-29-23-17-11-5)44-65-50(58)36-30-24-18-12-6/h7-44H2,1-6H3", "smiles": "CCCCCCC(=O)OCC(COCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC"}, {"compound_id": 3239237, "pref_name": "(S)-1-BROMO-2-METHYLBUTANE", "inchikey": "XKVLZBNEPALHIO-YFKPBYRVSA-N", "inchi": "InChI=1/C5H11Br/c1-3-5(2)4-6/h5H,3-4H2,1-2H3", "smiles": "BrCC(C)CC"}, {"compound_id": 3196983, "pref_name": "PENTASODIUM 3-[[4-[[4-[[4-CHLORO-6-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-5-SULPHONATO-1-NAPHTHYL]AZO]-6-SULPHONATO-1-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "WTCMKSCWAMXJGO-UHFFFAOYSA-I", "inchi": "InChI=1/C41H30ClN9O18S6.5Na/c42-39-45-40(43-22-4-1-5-24(18-22)70(52,53)17-16-69-75(66,67)68)47-41(46-39)44-34-15-14-32(28-7-3-9-36(38(28)34)73(60,61)62)50-51-33-13-12-31(26-11-10-25(21-29(26)33)71(54,55)56)49-48-23-19-30-27(37(20-23)74(63,64)65)6-2-8-35(30)72(57,58)59;;;;;/h1-15,18-21H,16-17H2,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,43,44,45,46,47);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC=3C=CC(N=NC4=CC=C(N=NC=5C=C6C(C=CC=C6S(=O)(=O)[O-])=C(C5)S(=O)(=O)[O-])C=7C=CC(=CC47)S(=O)(=O)[O-])=C8C=CC=C(C38)S(=O)(=O)[O-]"}, {"compound_id": 3234660, "pref_name": "LIDOFENIN", "inchikey": "DJQJFMSHHYAZJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O5/c1-9-4-3-5-10(2)14(9)15-11(17)6-16(7-12(18)19)8-13(20)21/h3-5H,6-8H2,1-2H3,(H,15,17)(H,18,19)(H,20,21)", "smiles": "Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O"}, {"compound_id": 3460098, "pref_name": "2-((2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHOXY)(PHENYL)METHYL)BENZENETHIOL", "inchikey": "VLVIJFKZGZRXJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O3S/c1-14-20-13-18(22(23)24)21(14)11-12-25-19(15-7-3-2-4-8-15)16-9-5-6-10-17(16)26/h2-10,13,19,26H,11-12H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CCOC(c2ccccc2)c3ccccc3S"}, {"compound_id": 3451941, "pref_name": "2-{N,N-BIS(2'-CHLOROETHYL)}AMINOACETAMIDO-5-CHLOROBENZOPHENONE", "inchikey": "OFRJHULMIHXFMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19Cl3N2O2/c20-8-10-24(11-9-21)13-18(25)23-17-7-6-15(22)12-16(17)19(26)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,23,25)", "smiles": "ClCCN(CCCl)CC(=O)Nc1ccc(Cl)cc1C(=O)c2ccccc2"}, {"compound_id": 3460257, "pref_name": "6-(2-(4-PHENYLPIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D][1,2,3]TRIAZOLE", "inchikey": "JBHBBBHEEGNSIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5O/c1-2-4-15(5-3-1)23-10-8-22(9-11-23)12-13-24-16-6-7-17-18(14-16)20-21-19-17/h1-7,14H,8-13H2,(H,19,20,21)", "smiles": "C(CN1CCN(CC1)c2ccccc2)Oc3ccc4nn[nH]c4c3"}, {"compound_id": 3257318, "pref_name": "\u00c3\u0178-BROMOSTYRENE", "inchikey": "YMOONIIMQBGTDU-VOTSOKGWSA-N", "inchi": "InChI=1S/C8H7Br/c9-7-6-8-4-2-1-3-5-8/h1-7H/b7-6+", "smiles": "BrC=Cc1ccccc1"}, {"compound_id": 3227367, "pref_name": "DI-C5-4 ALKYL SULFOSUCCINATE", "inchikey": "NOQUGGZSKXHSOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O7S/c1-3-5-7-9-19-12(14)10-11(21(16,17)18)13(15)20-8-6-4-2/h11H,3-10H2,1-2H3,(H,16,17,18)", "smiles": "O=C(CC(C(OCCCC)=O)([H])S(O)(=O)=O)OCCCCC"}, {"compound_id": 3439346, "pref_name": "1-ALLYL-5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-1H-1,2,3-TRIAZOLE", "inchikey": "OCCFKWZGAVQHLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl3N3/c1-2-9-23-17(11-3-5-12(18)6-4-11)16(21-22-23)14-8-7-13(19)10-15(14)20/h2-8,10H,1,9H2", "smiles": "Clc1ccc(cc1)c2c(nnn2CC=C)c3ccc(Cl)cc3Cl"}, {"compound_id": 3251982, "pref_name": "1-HYDROXY-AFF", "inchikey": "LAMHNIXDQRUHBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c1-9(17)16-12-5-6-13-11(8-12)7-10-3-2-4-14(18)15(10)13/h2-6,8,18H,7H2,1H3,(H,16,17)", "smiles": "CC(=Nc1ccc2c(Cc3cccc(c23)O)c1)O"}, {"compound_id": 3200499, "pref_name": "2-CHLORO-4-FLUOROIODOBENZENE", "inchikey": "POTCKVPDYXEGSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClFI/c7-5-3-4(8)1-2-6(5)9/h1-3H", "smiles": "Fc1ccc(I)c(Cl)c1"}, {"compound_id": 3241252, "pref_name": "2,3-DIHYDRO-1,4-BENZODIOXIN-5-CARBOXYLIC ACID", "inchikey": "VCLSWKVAHAJSFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)", "smiles": "C1COC2=C(C=CC=C2O1)C(=O)O"}, {"compound_id": 3193553, "pref_name": "BUTYL BUTYRATE", "inchikey": "XUPYJHCZDLZNFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3", "smiles": "CCCCOC(=O)CCC"}, {"compound_id": 3224374, "pref_name": "OCTYL 2,4-DICHLORO-3-OXOBUTYRATE", "inchikey": "LQJAFKFQGKZOLK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20Cl2O3/c1-2-3-4-5-6-7-8-17-12(16)11(14)10(15)9-13/h11H,2-9H2,1H3", "smiles": "O=C(OCCCCCCCC)C(Cl)C(=O)CCl"}, {"compound_id": 3246839, "pref_name": "CYCLOPROPYL 2,5-XYLYL KETONE", "inchikey": "NRXRFPXXFISQQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c1-8-3-4-9(2)11(7-8)12(13)10-5-6-10/h3-4,7,10H,5-6H2,1-2H3", "smiles": "Cc1cc(C(=O)C2CC2)c(C)cc1"}, {"compound_id": 3450847, "pref_name": "3-TERT-BUTYL-4-CHLORO-1-METHYL-N-(5-(PERFLUOROETHYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "IEYUTPJKKANHGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClF5N5OS/c1-11(2,3)7-5(14)6(24(4)23-7)8(25)20-10-22-21-9(26-10)12(15,16)13(17,18)19/h1-4H3,(H,20,22,25)", "smiles": "Cn1nc(c(Cl)c1C(=O)Nc2nnc(s2)C(F)(F)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3460080, "pref_name": "1-(2-MERCAPTO-5-(4-NITROPHENYL)-1H-IMIDAZOL-1-YL)-3-(NAPHTHALEN-1-YL)THIOUREA", "inchikey": "YWLWMSUOEJSUMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N5O2S2/c26-25(27)15-10-8-14(9-11-15)18-12-21-20(29)24(18)23-19(28)22-17-7-3-5-13-4-1-2-6-16(13)17/h1-12H,(H,21,29)(H2,22,23,28)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2cnc(S)n2NC(=S)Nc3cccc4ccccc34"}, {"compound_id": 3250154, "pref_name": "2,5-FURANDIONE, 3-CHLORO-", "inchikey": "CXJAFLQWMOMYOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HClO3/c5-2-1-3(6)8-4(2)7/h1H", "smiles": "ClC1=CC(=O)OC1=O"}, {"compound_id": 2127520, "pref_name": "NERAMEXANE MESYLATE", "inchikey": "CLUKHUGGXSIGRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23N.CH4O3S/c1-9(2)6-10(3,4)8-11(5,12)7-9;1-5(2,3)4/h6-8,12H2,1-5H3;1H3,(H,2,3,4)", "smiles": "CC1(C)CC(C)(C)CC(C)(N)C1.CS(=O)(=O)O"}, {"compound_id": 3444781, "pref_name": "2-(3-(4-CHLORO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)ACETIC ACID", "inchikey": "AETGDOQOJMGXTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN4O3/c1-6-11(12)7(2)16(13-6)8-3-4-9(17)15(14-8)5-10(18)19/h3-4H,5H2,1-2H3,(H,18,19)", "smiles": "Cc1nn(C2=NN(CC(=O)O)C(=O)C=C2)c(C)c1Cl"}, {"compound_id": 3233348, "pref_name": "(2S,3S,4S,5R)-6-[3-(2-CYANOPYRIDIN-4-YL)-5-PYRIDIN-4-YL-1,2,4-TRIAZOL-1-YL]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "PXFJUSGWRQLDOE-ZBCYVVTKSA-N", "inchi": "InChI=1S/C19H16N6O6/c20-8-11-7-10(3-6-22-11)16-23-17(9-1-4-21-5-2-9)25(24-16)18-14(28)12(26)13(27)15(31-18)19(29)30/h1-7,12-15,18,26-28H,(H,29,30)/t12-,13-,14+,15-,18?/m0/s1", "smiles": "c1cnccc1c1nc(c2ccnc(c2)C#N)nn1C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3216968, "pref_name": "6-(PENT-3-EN-1-YL)TETRAHYDRO-2H-PYRAN-2-ONE", "inchikey": "NBCMACYORPIYNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h2-3,9H,4-8H2,1H3", "smiles": "CC=CCCC1CCCC(=O)O1"}, {"compound_id": 3226552, "pref_name": "5-(2-HYDROXY-2-METHYLPROPYLIDENE)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "HZHOPLNHGZJIDX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O2/c1-11(2,13)7-9-4-3-5-10(6-9)8-12/h3-4,7-8,10,13H,5-6H2,1-2H3", "smiles": "O=CC1CC=CC(=CC(O)(C)C)C1"}, {"compound_id": 3209883, "pref_name": "BENZOIC ACID, 3-NITRO-, HYDRAZIDE", "inchikey": "NQEWXLVDAVTOHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11)", "smiles": "NNC(=O)c1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3123030, "pref_name": "BOCIDELPAR", "inchikey": "FMOPHFSPINWSOV-QGZVFWFLSA-N", "inchi": "InChI=1S/C25H27F3N2O3/c1-17(14-23(31)32)6-5-13-33-22-8-4-3-7-20(22)16-30-18(2)15-29-24(30)19-9-11-21(12-10-19)25(26,27)28/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,31,32)/t17-/m1/s1", "smiles": "Cc1cnc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O"}, {"compound_id": 3258020, "pref_name": "AMINES, TALLOW, 7+3 EO (R=H)", "inchikey": "WJUUJWFPJYTDLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43NO10/c22-3-7-26-11-9-24-5-1-21-2-6-25-10-13-28-15-17-30-19-20-31-18-16-29-14-12-27-8-4-23/h21-23H,1-20H2", "smiles": "OCCOCCOCCNCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3249582, "pref_name": "BIS(ACETATO-O-)TRIPHENYLANTIMONY", "inchikey": "MPOFCRCFZPKTCF-UHFFFAOYSA-L", "inchi": "InChI=1/3C6H5.2C2H4O2.Sb/c3*1-2-4-6-5-3-1;2*1-2(3)4;/h3*1-5H;2*1H3,(H,3,4);/q;;;;;+2/p-2/rC22H21O4Sb/c1-18(23)25-27(26-19(2)24,20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17H,1-2H3", "smiles": "CC(=O)O[Sb](OC(=O)C)(c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3444289, "pref_name": "2-(5-(4-METHOXYPHENYL)-3-(THIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-OXOETHYL THIOMORPHOLINE-4-CARBODITHIOATE", "inchikey": "BXTPCWNHSIBVNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O2S4/c1-26-16-6-4-15(5-7-16)18-13-17(19-3-2-10-29-19)22-24(18)20(25)14-30-21(27)23-8-11-28-12-9-23/h2-7,10,18H,8-9,11-14H2,1H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)CSC(=S)N3CCSCC3)c4cccs4"}, {"compound_id": 3459849, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-S-TERT-BUTYL 1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOTHIOATE", "inchikey": "ZTCPRLTVZUYVAK-GXESYUSNSA-N", "inchi": "InChI=1S/C24H39NO2S/c1-22(2,3)28-21(27)18-9-8-16-15-7-10-19-24(5,14-12-20(26)25(19)6)17(15)11-13-23(16,18)4/h15-19H,7-14H2,1-6H3/t15-,16-,17-,18+,19+,23-,24+/m0/s1", "smiles": "CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)SC(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O"}, {"compound_id": 3245639, "pref_name": "(25R)-5\u00df-SPIROSTAN-3\u00df-OL", "inchikey": "GMBQZIIUCVWOCD-UQHLGXRBSA-N", "inchi": "InChI=1/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3", "smiles": "C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C"}, {"compound_id": 3231467, "pref_name": "3,7-BIS(DIETHYLAMINO)-1-ETHOXYPHENOXAZIN-5-IUM NITRATE", "inchikey": "WLERJQOSXFDJRL-UHFFFAOYSA-N", "inchi": "InChI=1/C22H30N3O2.NO3/c1-6-24(7-2)16-11-12-18-19(13-16)27-21-15-17(25(8-3)9-4)14-20(26-10-5)22(21)23-18;2-1(3)4/h11-15H,6-10H2,1-5H3;/q+1;-1", "smiles": "O=[N+]([O-])[O-].N=1C2=CC=C(C=C2[O+]=C3C=C(C=C(OCC)C13)N(CC)CC)N(CC)CC"}, {"compound_id": 2126745, "pref_name": "FLUNARIZINE HYDROCHLORIDE", "inchikey": "RXKMOPXNWTYEHI-RDRKJGRWSA-N", "inchi": "InChI=1S/C26H26F2N2.2ClH/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;;/h1-15,26H,16-20H2;2*1H/b7-4+;;", "smiles": "Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1"}, {"compound_id": 3232920, "pref_name": "1,8-DIAMINO-2,4,5,7-TETRACHLOROANTHRAQUINONE", "inchikey": "ADWASFABXNYXBP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H6Cl4N2O2/c15-3-1-5(17)11(19)9-7(3)13(21)8-4(16)2-6(18)12(20)10(8)14(9)22/h1-2H,19-20H2", "smiles": "O=C1C=2C(Cl)=CC(Cl)=C(N)C2C(=O)C=3C(N)=C(Cl)C=C(Cl)C13"}, {"compound_id": 3232661, "pref_name": "METHYL 2-HYDROXY-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATE", "inchikey": "SRYGMLVCVMGUTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19BO5/c1-13(2)14(3,4)20-15(19-13)9-6-7-10(11(16)8-9)12(17)18-5/h6-8,16H,1-5H3", "smiles": "B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)OC)O"}, {"compound_id": 3428996, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(ACETYLOXY)-15-{[(2R,3S)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}-2-HYDROXY-3-(4-PHENYLPHENYL)PROPANOYL]OXY}-1,9,12-TRIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "XSPQSULOKGHGFZ-MUQZGBOESA-N", "inchi": "InChI=1S/C49H57NO14/c1-26-32(61-43(57)38(54)36(50-44(58)64-45(3,4)5)30-21-19-29(20-22-30)28-15-11-9-12-16-28)24-49(59)41(62-42(56)31-17-13-10-14-18-31)39-47(8,40(55)37(53)35(26)46(49,6)7)33(52)23-34-48(39,25-60-34)63-27(2)51/h9-22,32-34,36-39,41,52-54,59H,23-25H2,1-8H3,(H,50,58)/t32-,33-,34+,36-,37+,38+,39-,41-,47+,48-,49+/m0/s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(cc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C"}, {"compound_id": 3231195, "pref_name": "N,N,N',N'-TETRAKIS(2-HYDROXYETHYL)HEXANEDIAMIDE", "inchikey": "OKRNLSUTBJUVKA-UHFFFAOYSA-N", "smiles": "OCCN(C(CCCCC(=O)N(CCO)CCO)=O)CCO"}, {"compound_id": 3218501, "pref_name": "3H-2,1-BENZOXATHIOL-3-ONE 1,1-DIOXIDE", "inchikey": "NCYNKWQXFADUOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H", "smiles": "O=C1OS(=O)(=O)c2c1cccc2"}, {"compound_id": 3241007, "pref_name": "HEPT-2-YL BUTYRATE", "inchikey": "GTKUPJHQSAPWLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3", "smiles": "CCCCCC(C)OC(=O)CCC"}, {"compound_id": 3452360, "pref_name": "4-(4-NITROBENZYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "FLVJHAHKGSUDGN-ZDLGFXPLSA-N", "inchi": "InChI=1S/C17H10N2O4/c20-16-9-15(13-3-1-2-4-14(13)17(16)21)18-10-11-5-7-12(8-6-11)19(22)23/h1-10H/b18-10-", "smiles": "[O-][N+](=O)c1ccc(\\C=N/C2=CC(=O)C(=O)c3ccccc23)cc1"}, {"compound_id": 3455560, "pref_name": "N-(2-(ALLYLOXY)ETHYL)-2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "KFVBOPIGBMZJOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17(14(2)3)15-8-6-5-7-9-15/h4-9H,1,10-13H2,2-3H3", "smiles": "CC(=C(N(CCOCC=C)C(=O)CCl)c1ccccc1)C"}, {"compound_id": 3202945, "pref_name": "3,3,5,5-TETRAMETHYLCYCLOHEXANONE", "inchikey": "OQJMHUOCLRCSED-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)5-8(11)6-10(3,4)7-9/h5-7H2,1-4H3", "smiles": "CC1(C)CC(=O)CC(C)(C)C1"}, {"compound_id": 3199044, "pref_name": "1H-PYRAZOLE-3-CARBOXYLIC ACID, 1-[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULFO-1-ANTHRACENYL)AMINO]-3-SULFOPHENYL]-4,5-DIHYDRO-5-OXO-4-[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AZO]-, 3-METHYL ESTER, SODIUM SALT", "inchikey": "CCBKSPVVHSGBBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H26N6O17S4/c1-55-33(43)29-28(37-36-16-6-9-18(10-7-16)57(44,45)13-12-56-60(52,53)54)32(42)39(38-29)17-8-11-21(23(14-17)58(46,47)48)35-22-15-24(59(49,50)51)27(34)26-25(22)30(40)19-4-2-3-5-20(19)31(26)41/h2-11,14-15,28,35H,12-13,34H2,1H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)", "smiles": "[Na+].[Na+].[Na+].COC(=O)C1=NN(C(=O)C1N=Nc2ccc(cc2)[S](=O)(=O)CCO[S]([O-])(=O)=O)c3ccc(Nc4cc(c(N)c5C(=O)c6ccccc6C(=O)c45)[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O"}, {"compound_id": 3449414, "pref_name": "6-CHLORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL PROPIONATE", "inchikey": "QKKXJQCICDFYSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClNO4/c1-2-11(15)17-13-8-5-7(12)3-4-9(8)16-6-10(13)14/h3-5H,2,6H2,1H3", "smiles": "CCC(=O)ON1C(=O)COc2ccc(Cl)cc12"}, {"compound_id": 3198677, "pref_name": "<U+03B3>-(4-FLUOROPHENYL)-<U+03B3>-BUTYROLACTONE", "inchikey": "RMFNZGXVLAUJHF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9FO2/c11-8-3-1-7(2-4-8)9-5-6-10(12)13-9/h1-4,9H,5-6H2", "smiles": "O=C1OC(C2=CC=C(F)C=C2)CC1"}, {"compound_id": 3244728, "pref_name": "CONOTOXIN GV", "inchikey": "HTBKFGWATIYCSF-UHFFFAOYSA-N", "inchi": "InChI=1/C88H138N26O44/c1-7-34(6)61(77(138)103-41(12-10-20-98-88(96)97)63(124)107-48(23-35(78(139)140)79(141)142)69(130)100-40(11-8-9-19-89)64(125)113-54(31-115)76(137)104-45(62(95)123)28-57(93)118)114-75(136)47(22-33(4)5)106-70(131)49(24-36(80(143)144)81(145)146)109-67(128)44(14-17-56(92)117)102-74(135)53(29-58(94)119)112-73(134)51(26-38(84(151)152)85(153)154)110-66(127)43(13-16-55(91)116)101-68(129)46(21-32(2)3)105-71(132)52(27-39(86(155)156)87(157)158)111-72(133)50(25-37(82(147)148)83(149)150)108-65(126)42(15-18-60(121)122)99-59(120)30-90/h32-54,61,115H,7-31,89-90H2,1-6H3,(H2,91,116)(H2,92,117)(H2,93,118)(H2,94,119)(H2,95,123)(H,99,120)(H,100,130)(H,101,129)(H,102,135)(H,103,138)(H,104,137)(H,105,132)(H,106,131)(H,107,124)(H,108,126)(H,109,128)(H,110,127)(H,111,133)(H,112,134)(H,113,125)(H,114,136)(H,121,122)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H4,96,97,98)", "smiles": "[H]OCC(N([H])C(=O)C(CCCCN([H])[H])N([H])C(=O)C(CC(C(=O)O[H])C(=O)O[H])N([H])C(=O)C(CCCN([H])C(=N[H])N([H])[H])N([H])C(=O)C(N([H])C(=O)C(CC(C)C)N([H])C(=O)C(CC(C(=O)O[H])C(=O)O[H])N([H])C(=O)C(CCC(=O)N([H])[H])N([H])C(=O)C(CC(=O)N([H])[H])N([H])C(=O)C(CC(C(=O)O[H])C(=O)O[H])N([H])C(=O)C(CCC(=O)N([H])[H])N([H])C(=O)C(CC(C)C)N([H])C(=O)C(CC(C(=O)O[H])C(=O)O[H])N([H])C(=O)C(CC(C(=O)O[H])C(=O)O[H])N([H])C(=O)C(CCC(=O)O[H])N([H])C(=O)CN([H])[H])C(C)CC)C(=O)N([H])C(CC(=O)N([H])[H])C(=O)N([H])[H]"}, {"compound_id": 3194492, "pref_name": "1-BENZYL-4-PYRROLIDIN-1-YLPIPERIDINE, DIHYDROCHLORIDE", "inchikey": "GDZSQVAGVQBFQP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24N2.2ClH/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18;;/h1-3,6-7,16H,4-5,8-14H2;2*1H", "smiles": "Cl.Cl.C=1C=CC(=CC1)CN2CCC(N3CCCC3)CC2"}, {"compound_id": 3202224, "pref_name": "THIODICARB", "inchikey": "XDOTVMNBCQVZKG-MKICQXMISA-N", "inchi": "InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7+,12-8+", "smiles": "CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(/C)SC"}, {"compound_id": 3250643, "pref_name": "6-O-(2,3,4,6-TETRA-O-ACETYL-\u00df-D-GLUCOPYRANOSYL)-D-GLUCOSE 2,3,4,5-TETRAACETATE", "inchikey": "NGOPFJZOLWDVPH-KHVMGGNZSA-N", "inchi": "InChI=1/C28H38O19/c1-12(30)38-10-22-25(44-17(6)35)26(45-18(7)36)27(46-19(8)37)28(47-22)39-11-21(41-14(3)32)24(43-16(5)34)23(42-15(4)33)20(9-29)40-13(2)31/h9,20-28H,10-11H2,1-8H3", "smiles": "O=CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C"}, {"compound_id": 3248716, "pref_name": "N-(CARBOXYMETHYL)-N-[2-[(CARBOXYMETHYL)AMINO]-2-HYDROXYETHYL]GLYCINE", "inchikey": "FSRYXNMJLCNZSB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14N2O7/c11-5(9-1-6(12)13)2-10(3-7(14)15)4-8(16)17/h5,9,11H,1-4H2,(H,12,13)(H,14,15)(H,16,17)", "smiles": "O=C(O)CNC(O)CN(CC(=O)O)CC(=O)O"}, {"compound_id": 3223180, "pref_name": "5-[3-(5-CYANO-1-ETHYL-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-3-PYRIDYL)ALLYLIDENE]-1-ETHYL-1,2,5,6-TETRAHYDRO-4-METHYLNICOTINONITRILE", "inchikey": "UKUWHJSLMKBVGB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H20N4O4/c1-5-24-18(26)14(12(3)16(10-22)20(24)28)8-7-9-15-13(4)17(11-23)21(29)25(6-2)19(15)27/h7-9,26H,5-6H2,1-4H3", "smiles": "N#CC=1C(=O)N(C(=O)C(=CC=CC2=C(O)N(C(=O)C(C#N)=C2C)CC)C1C)CC"}, {"compound_id": 3443602, "pref_name": "1-[6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-PHENYLTHIOUREA", "inchikey": "UPJUCSKAUHPRGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN4O3S/c23-17-11-15-19(14-7-4-8-24-18(14)17)27(9-10-28)12-16(20(15)29)21(30)26-22(31)25-13-5-2-1-3-6-13/h1-8,11-12,28H,9-10H2,(H2,25,26,30,31)", "smiles": "OCCN1C=C(C(=O)NC(=S)Nc2ccccc2)C(=O)c3cc(Cl)c4ncccc4c13"}, {"compound_id": 3196556, "pref_name": "1,2,3,4-TETRAHYDRO-4-OXO-2-THIOXOQUINAZOLINE-6-CARBOXYLIC ACID", "inchikey": "JUEVRDXLTGJBSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O3S/c12-7-5-3-4(8(13)14)1-2-6(5)10-9(15)11-7/h1-3H,(H,13,14)(H2,10,11,12,15)", "smiles": "OC(=O)c1cc2c([nH]c(=S)[nH]c2=O)cc1"}, {"compound_id": 3448537, "pref_name": "(4-METHYL-2,5-DIOXO-2,5-DIHYDROFURAN-3-YL)METHYL ACETATE", "inchikey": "VNDDGZWITDJDAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O5/c1-4-6(3-12-5(2)9)8(11)13-7(4)10/h3H2,1-2H3", "smiles": "CC(=O)OCC1=C(C)C(=O)OC1=O"}, {"compound_id": 3248441, "pref_name": "7H-BENZ[DE]ANTHRACEN-7-ONE, 2-BROMO-", "inchikey": "JLPIRWUZYOQKQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9BrO/c18-11-8-10-4-3-7-14-16(10)15(9-11)12-5-1-2-6-13(12)17(14)19/h1-9H", "smiles": "Brc1cc2cccc3c2c(c1)c1c(cccc1)C3=O"}, {"compound_id": 3253164, "pref_name": "GLIDAZAMIDE", "inchikey": "BAMWZWFFSCYCGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3O3S/c20-16(17-19-10-3-1-2-4-11-19)18-23(21,22)15-9-8-13-6-5-7-14(13)12-15/h8-9,12H,1-7,10-11H2,(H2,17,18,20)", "smiles": "O=C(NN1CCCCCC1)N[S](=O)(=O)c2ccc3CCCc3c2"}, {"compound_id": 3195488, "pref_name": "PHOSPHORIC ACID, 1,2-ETHANEDIYL TETRAKIS(2-CHLOROETHYL) ESTER", "inchikey": "CJWBPEYRTPGWPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20Cl4O8P2/c11-1-5-17-23(15,18-6-2-12)21-9-10-22-24(16,19-7-3-13)20-8-4-14/h1-10H2", "smiles": "ClCCOP(=O)(OCCCl)OCCOP(=O)(OCCCl)OCCCl"}, {"compound_id": 3237712, "pref_name": "1,2,8-TRICHLORODIBENZOFURAN", "inchikey": "UYIGPSPCOXGBCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-1-3-9-7(5-6)11-10(16-9)4-2-8(14)12(11)15/h1-5H", "smiles": "ClC1=CC=C2OC3=CC=C(Cl)C(Cl)=C3C2=C1"}, {"compound_id": 3197784, "pref_name": "2,2',4,5-TETRACHLOROBIPHENYL", "inchikey": "XBTHILIDLBPRPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H", "smiles": "Clc1ccccc1-c1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3243402, "pref_name": "1,2-DIPHENYL-1H-INDOLE-3-ETHYLAMINE", "inchikey": "RUAJRKRPPGDWBK-UHFFFAOYSA-N", "inchi": "InChI=1/C22H20N2/c23-16-15-20-19-13-7-8-14-21(19)24(18-11-5-2-6-12-18)22(20)17-9-3-1-4-10-17/h1-14H,15-16,23H2", "smiles": "NCCC=1C=2C=CC=CC2N(C=3C=CC=CC3)C1C=4C=CC=CC4"}, {"compound_id": 3202950, "pref_name": "4-AMINOPYRAZOLO[3,4-D]PYRIMIDINE", "inchikey": "VAOHIJMLMILFFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2,4H,6H2", "smiles": "NC1N=CN=C2N=NC=C12"}, {"compound_id": 3256679, "pref_name": "N-(1,5-DIHYDRO-3-METHYL-5-THIOXO-4H-1,2,4-TRIAZOL-4-YL)SULPHANILICACID", "inchikey": "JBIWGBFDOSSLHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4O3S2/c1-6-10-11-9(17)13(6)12-7-2-4-8(5-3-7)18(14,15)16/h2-5,12H,1H3,(H,11,17)(H,14,15,16)", "smiles": "Cc1n[nH]c(=S)n1Nc1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3429014, "pref_name": "N-(2-HYDROXYETHYL)STEARAMIDE", "inchikey": "OTGQIQQTPXJQRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCO"}, {"compound_id": 3200313, "pref_name": "BENZOYL HYDRAZINE", "inchikey": "WARCRYXKINZHGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)", "smiles": "NNC(=O)c1ccccc1"}, {"compound_id": 3449503, "pref_name": "(S)-1-(4-IODOPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "FZBYEKLYNBMNJI-NSHDSACASA-N", "inchi": "InChI=1S/C15H15IN2O/c1-11(12-5-3-2-4-6-12)17-15(19)18-14-9-7-13(16)8-10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccc(I)cc1)c2ccccc2"}, {"compound_id": 3222479, "pref_name": "CHLOROPREDNISONE 21-ACETATE", "inchikey": "RACDDTQBAFEERP-PLTZVPCUSA-N", "inchi": "InChI=1/C23H27ClO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17,20,29H,5,7,9-11H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)C(Cl)CC3C2C(=O)CC4(C)C3CCC4(O)C(=O)COC(=O)C)C"}, {"compound_id": 3436203, "pref_name": "6-CHLORO-8-METHYL-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "ZPLRHINHUSKAGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClNO3/c1-10-6-13(18)9-16-15(10)7-12(8-17(16)20)11-2-4-14(5-3-11)19(21)22/h2-6,8-9H,7H2,1H3", "smiles": "Cc1cc(Cl)cc2C(=O)C=C(Cc12)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3222731, "pref_name": "2-PHENYLHEXANE", "inchikey": "CYBSWFUWEZFKNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18/c1-3-4-8-11(2)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3", "smiles": "CCCCC(C)C1=CC=CC=C1"}, {"compound_id": 3450619, "pref_name": "4-METHYL-N-(4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "ACOIHAFYVPPSOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O4S/c1-10-2-8-13(9-3-10)20(18,19)14-11-4-6-12(7-5-11)15(16)17/h2-9,14H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3201962, "pref_name": "(+/-) TETRAHYDROFURFURYL (R)-2-[4-(6-CHLOROQUINOXALIN-2-YLOXY)PHENYLOXY]PROPIONATE", "inchikey": "BBKDWPHJZANJGB-IKJXHCRLSA-N", "inchi": "InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3/t14-,18?/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCC1CCCO1"}, {"compound_id": 3451772, "pref_name": "1-(2-AMINOPHENYL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "GIEOBFHMXDZZOP-DHZHZOJOSA-N", "inchi": "InChI=1S/C16H15NO2/c1-19-13-9-6-12(7-10-13)8-11-16(18)14-4-2-3-5-15(14)17/h2-11H,17H2,1H3/b11-8+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccccc2N)cc1"}, {"compound_id": 3202314, "pref_name": "1-(4-(PHENYLTHIO)PHENYL)ETHAN-1-ONE", "inchikey": "XUDYHODVSUXRPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12OS/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,1H3", "smiles": "CC(=O)c1ccc(Sc2ccccc2)cc1"}, {"compound_id": 3220875, "pref_name": "RG 14202", "inchikey": "GWVQGVCXFNYGFP-PFHKOEEOSA-N", "inchi": "InChI=1S/C17H24N6O4/c1-2-18-16(26)13-11(24)12(25)17(27-13)23-8-21-10-14(19-7-20-15(10)23)22-9-5-3-4-6-9/h7-9,11-13,17,24-25H,2-6H2,1H3,(H,18,26)(H,19,20,22)/t11-,12+,13-,17+/m0/s1", "smiles": "CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCC4)ncnc23"}, {"compound_id": 3447502, "pref_name": "2-(4-ETHYLPIPERAZIN-1-YL)ETHYL 2,2-DIPHENYLPROPANOATE", "inchikey": "CZIKHGMXOBLDNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O2/c1-3-24-14-16-25(17-15-24)18-19-27-22(26)23(2,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13H,3,14-19H2,1-2H3", "smiles": "CCN1CCN(CCOC(=O)C(C)(c2ccccc2)c3ccccc3)CC1"}, {"compound_id": 3454028, "pref_name": "3-(1-HYDROXYETHYLIDENE)-5-(2-OXO-2-PHENYLETHYL)PYRROLIDINE-2,4-DIONE", "inchikey": "AQMGHUQUGAZGSD-WQLSENKSSA-N", "inchi": "InChI=1S/C14H13NO4/c1-8(16)12-13(18)10(15-14(12)19)7-11(17)9-5-3-2-4-6-9/h2-6,10,16H,7H2,1H3,(H,15,19)/b12-8-", "smiles": "C\\C(=C/1\\C(=O)NC(CC(=O)c2ccccc2)C1=O)\\O"}, {"compound_id": 3197332, "pref_name": "3-AMINO-4-CHLOROBENZONITRILE", "inchikey": "KRBRYJLBILJHAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2", "smiles": "Nc1c(Cl)ccc(c1)C#N"}, {"compound_id": 3251926, "pref_name": "4-(4-ETHYLCYCLOHEXYL)-4-METHYLPENTAN-2-ONE", "inchikey": "NUUIYEWNUZLOKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O/c1-5-12-6-8-13(9-7-12)14(3,4)10-11(2)15/h12-13H,5-10H2,1-4H3/t12-,13+", "smiles": "CCC1CCC(CC1)C(C)(C)CC(=O)C"}, {"compound_id": 3238369, "pref_name": "BENZENESULFONAMIDE, N-(4-AMINO-9,10-DIHYDRO-3-METHOXY-9,10-DIOXO-1-ANTHRACENYL)-", "inchikey": "ZUWHJJGOYZUNDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O5S/c1-28-16-11-15(23-29(26,27)12-7-3-2-4-8-12)17-18(19(16)22)21(25)14-10-6-5-9-13(14)20(17)24/h2-11,23H,22H2,1H3", "smiles": "COc1cc(NS(=O)(=O)c2ccccc2)c2C(=O)c3ccccc3C(=O)c2c1N"}, {"compound_id": 3452600, "pref_name": "2-{2-METHOXY-4-[3-(4-CHLOROPHENYL)-1-(2-PHENOXYACETYL)-4,5-DIHYDRO-1H-5-PYRAZOLYL]PHENOXY}ACETIC ACID", "inchikey": "NRNKIKHJVHPUNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClN2O6/c1-33-24-13-18(9-12-23(24)35-16-26(31)32)22-14-21(17-7-10-19(27)11-8-17)28-29(22)25(30)15-34-20-5-3-2-4-6-20/h2-13,22H,14-16H2,1H3,(H,31,32)", "smiles": "COc1cc(ccc1OCC(=O)O)C2CC(=NN2C(=O)COc3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3207074, "pref_name": "CHRYSANTHEMIC ANHYDRIDE", "inchikey": "CAEPEMIWWYIQSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30O3/c1-11(2)9-13-15(19(13,5)6)17(21)23-18(22)16-14(10-12(3)4)20(16,7)8/h9-10,13-16H,1-8H3", "smiles": "CC(C)=CC1C(C(=O)OC(=O)C2C(C=C(C)C)C2(C)C)C1(C)C"}, {"compound_id": 3203747, "pref_name": "2-(HEXADECYLOXY)PYRIDINE", "inchikey": "KEPLGVIQZKUMPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-21-18-15-16-19-22-21/h15-16,18-19H,2-14,17,20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOc1ncccc1"}, {"compound_id": 3250094, "pref_name": "1-(BIS(2-HYDROXYETHYL)AMINO)-1-DEOXY-D-GLUCITOL", "inchikey": "UURSKAGLHMBPNT-SGIHWFKDSA-N", "inchi": "InChI=1S/C10H23NO7/c12-3-1-11(2-4-13)5-7(15)9(17)10(18)8(16)6-14/h7-10,12-18H,1-6H2/t7-,8-,9-,10+/m0/s1", "smiles": "OCCN(CCO)CC(O)C(O)C(O)C(O)CO"}, {"compound_id": 3261714, "pref_name": "2-NAPHTHYLACETIC ACID", "inchikey": "VIBOGIYPPWLDTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)", "smiles": "OC(=O)Cc1ccc2ccccc2c1"}, {"compound_id": 3262349, "pref_name": "9,10-ANTHRACENEDIONE, 6,7-DICHLORO-1,4-BIS[(5,6,7,8-TETRAHYDRO-1-NAPHTHALENYL)AMINO]-", "inchikey": "MKOPRQXPAAQPSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H28Cl2N2O2/c35-25-17-23-24(18-26(25)36)34(40)32-30(38-28-14-6-10-20-8-2-4-12-22(20)28)16-15-29(31(32)33(23)39)37-27-13-5-9-19-7-1-3-11-21(19)27/h5-6,9-10,13-18,37-38H,1-4,7-8,11-12H2", "smiles": "Clc1cc2c(cc1Cl)C(=O)c1c(C2=O)c(Nc2c3CCCCc3ccc2)ccc1Nc1c2CCCCc2ccc1"}, {"compound_id": 3204011, "pref_name": "4-HYDROXYALPRAZOLAM", "inchikey": "CEYGCFLPQFNPST-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H3", "smiles": "CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O)C4=CC=CC=C4"}, {"compound_id": 3219755, "pref_name": "BERVASTATIN", "inchikey": "ZADJRRFMOOACHL-WQICJITCSA-N", "inchi": "InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m0/s1", "smiles": "CCOC(=O)C[C@@H](O)C[C@@H](O)/C=C/C1=C(c2ccc(F)cc2)c3ccccc3OC14CCCC4"}, {"compound_id": 3245779, "pref_name": "3,4-DICHLOROTHIOPHENOL", "inchikey": "HNJZDPKMMZXSKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H", "smiles": "Sc1cc(Cl)c(Cl)cc1"}, {"compound_id": 2318811, "pref_name": "CIAFTALAN", "inchikey": "IEQIEDJGQAUEQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)", "smiles": "c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21"}, {"compound_id": 3255896, "pref_name": "SPIRO[1H-ISOINDOLE-1,9'-[9H]XANTHEN]-3(2H)-ONE, 2-(2-CHLOROPHENYL)-3',6'-BIS(DIETHYLAMINO)-", "inchikey": "NWIBNQGTUBWBJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34ClN3O2/c1-5-36(6-2)23-17-19-27-31(21-23)40-32-22-24(37(7-3)8-4)18-20-28(32)34(27)26-14-10-9-13-25(26)33(39)38(34)30-16-12-11-15-29(30)35/h9-22H,5-8H2,1-4H3", "smiles": "CCN(CC)c1cc2c(cc1)C1(N(C(=O)c3c1cccc3)c1ccccc1Cl)c1ccc(cc1O2)N(CC)CC"}, {"compound_id": 3219563, "pref_name": "1,4-DIBENZYL-2-METHYLBENZENE", "inchikey": "INLIRICAUXXHSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20/c1-17-14-20(15-18-8-4-2-5-9-18)12-13-21(17)16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3", "smiles": "Cc1cc(Cc2ccccc2)ccc1Cc1ccccc1"}, {"compound_id": 3220940, "pref_name": "2-NAPHTHALENESULFONIC ACID, 3, 3'-[1,2-ETHENEDIYLBIS[(3-SULF O-4,1-PHENYLENE)AZO]]BIS[6-AMINO-4-HYDROXY-, COMPD. WITH 2, 2', 2''-NITRILOTRIS[ETHANOL] (1: 4)", "inchikey": "LHTBNSZADWDDPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H26N6O14S4.4C6H15NO3/c35-21-7-3-19-11-29(57(49,50)51)31(33(41)25(19)13-21)39-37-23-9-5-17(27(15-23)55(43,44)45)1-2-18-6-10-24(16-28(18)56(46,47)48)38-40-32-30(58(52,53)54)12-20-4-8-22(36)14-26(20)34(32)42;4*8-4-1-7(2-5-9)3-6-10/h1-16,41-42H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);4*8-10H,1-6H2", "smiles": "OCCN(CCO)CCO.OCCN(CCO)CCO.OCCN(CCO)CCO.OCCN(CCO)CCO.NC1=CC2=C(C=C1)C=C(C(N=NC1=CC=C(C=CC3=CC=C(C=C3S(O)(=O)=O)N=NC3=C(O)C4=C(C=CC(N)=C4)C=C3S(O)(=O)=O)C(=C1)S(O)(=O)=O)=C2O)S(O)(=O)=O"}, {"compound_id": 3200241, "pref_name": "2-[2-(CYCLOHEXYLIMINO)-7-(DIETHYLAMINO)-2H-1-BENZOPYRAN-3-YL]QUINAZOLIN-4(1H)-ONE", "inchikey": "BTEBLYWASRSEID-UHFFFAOYSA-N", "inchi": "InChI=1/C27H30N4O2/c1-3-31(4-2)20-15-14-18-16-22(25-29-23-13-9-8-12-21(23)26(32)30-25)27(33-24(18)17-20)28-19-10-6-5-7-11-19/h8-9,12-17,19H,3-7,10-11H2,1-2H3,(H,29,30,32)", "smiles": "O=C1N=C(NC=2C=CC=CC12)C3=CC=4C=CC(=CC4OC3=NC5CCCCC5)N(CC)CC"}, {"compound_id": 3194224, "pref_name": "CLORANSULAM-METHYL", "inchikey": "BIKACRYIQSLICJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3", "smiles": "CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC"}, {"compound_id": 3215717, "pref_name": "2-METHOXY-2-METHYLHEPT-4-YN-3-OL", "inchikey": "SLBALKXWOFELQN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-5-6-7-8(10)9(2,3)11-4/h8,10H,5H2,1-4H3", "smiles": "OC(C#CCC)C(OC)(C)C"}, {"compound_id": 3218597, "pref_name": "2-METHYL(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTYL)CYCLOHEXAN-1-ONE", "inchikey": "BZMLQIXBJWHOFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O/c1-12-10-14-8-9-17(12,16(14,2)3)11-13-6-4-5-7-15(13)18/h12-14H,4-11H2,1-3H3", "smiles": "CC1CC2CCC1(CC3CCCCC3=O)C2(C)C"}, {"compound_id": 3254824, "pref_name": "BENZOIC ACID, 2,3,4,5-TETRACHLORO-6-[[(3-METHOXYPROPYL)AMINO]CARBONYL]-", "inchikey": "ZFCWJUKNOSHVCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11Cl4NO4/c1-21-4-2-3-17-11(18)5-6(12(19)20)8(14)10(16)9(15)7(5)13/h2-4H2,1H3,(H,17,18)(H,19,20)", "smiles": "COCCCNC(=O)c1c(C(=O)O)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3231239, "pref_name": "3,3,5-TRIMETHYLCYCLOHEXYL ACRYLATE", "inchikey": "ZMTBGVBNTHTBEC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-5-11(13)14-10-6-9(2)7-12(3,4)8-10/h5,9-10H,1,6-8H2,2-4H3", "smiles": "O=C(OC1CC(C)CC(C)(C)C1)C=C"}, {"compound_id": 3247602, "pref_name": "N-(2,5-DIMETHOXYPHENYL)-3-HYDROXY-4-[[5-[(2-HYDROXYETHYL)SULPHONYL]-2-METHOXYPHENYL]AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "GQGXSIQPECXJTG-UHFFFAOYSA-N", "inchi": "InChI=1/C28H27N3O8S/c1-37-18-8-10-24(38-2)22(15-18)29-28(34)21-14-17-6-4-5-7-20(17)26(27(21)33)31-30-23-16-19(9-11-25(23)39-3)40(35,36)13-12-32/h4-11,14-16,32-33H,12-13H2,1-3H3,(H,29,34)", "smiles": "O=C(NC1=CC(OC)=CC=C1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4OC)S(=O)(=O)CCO)=C2O"}, {"compound_id": 3444962, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[3-[4-[N-(4,6-DIMETHYLPYRIMIDINE-2-YL)AMINO]SULFONYL]PHENYLAMINO]PROPYLPIPERAZINE", "inchikey": "HODXSMOKTRSFFX-WJOKGBTCSA-N", "inchi": "InChI=1S/C32H37ClN6O2S/c1-24-23-25(2)36-32(35-24)37-42(40,41)30-15-13-29(14-16-30)34-17-6-18-38-19-21-39(22-20-38)31(26-7-4-3-5-8-26)27-9-11-28(33)12-10-27/h3-5,7-16,23,31,34H,6,17-22H2,1-2H3,(H,35,36,37)/t31-/m1/s1", "smiles": "Cc1cc(C)nc(NS(=O)(=O)c2ccc(NCCCN3CCN(CC3)[C@H](c4ccccc4)c5ccc(Cl)cc5)cc2)n1"}, {"compound_id": 3251596, "pref_name": "SPERMIDINE", "inchikey": "ATHGHQPFGPMSJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2", "smiles": "C(CCNCCCN)CN"}, {"compound_id": 3230439, "pref_name": "TILIDINE", "inchikey": "WDEFBBTXULIOBB-WBVHZDCISA-N", "inchi": "InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1", "smiles": "CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)c2ccccc2"}, {"compound_id": 3206928, "pref_name": "N,N',N''-(BENZENE-1,3,5-TRIYL)TRIS(2,2-DIMETHYLPROPANAMIDE)", "inchikey": "CPEULHAPWXMDDV-UHFFFAOYSA-N", "smiles": "CC(C)(C)C(=O)NC1=CC(=CC(=C1)NC(=O)C(C)(C)C)NC(=O)C(C)(C)C"}, {"compound_id": 3451878, "pref_name": "3,3'-(4,4'-OXYBIS(4,1-PHENYLENE)BIS(AZAN-1-YL-1-YLIDENE))BIS(1-BENZYLINDOLIN-2-ONE)", "inchikey": "KLGORNDIWRQUJW-XRXZHQAKSA-N", "inchi": "InChI=1S/C42H30N4O3/c47-41-39(35-15-7-9-17-37(35)45(41)27-29-11-3-1-4-12-29)43-31-19-23-33(24-20-31)49-34-25-21-32(22-26-34)44-40-36-16-8-10-18-38(36)46(42(40)48)28-30-13-5-2-6-14-30/h1-26H,27-28H2/b43-39-,44-40-", "smiles": "O=C1N(Cc2ccccc2)c3ccccc3/C/1=N/c4ccc(Oc5ccc(cc5)\\N=C\\6/C(=O)N(Cc7ccccc7)c8ccccc68)cc4"}, {"compound_id": 3201349, "pref_name": "SPHINGOSINE", "inchikey": "WWUZIQQURGPMPG-KRWOKUGFSA-N", "inchi": "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1", "smiles": "CCCCCCCCCCCCC/C=C/C(C(CO)N)O"}, {"compound_id": 2123349, "pref_name": "CEFDITOREN PIVOXIL", "inchikey": "AFZFFLVORLEPPO-UVYJNCLZSA-N", "inchi": "InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\\c3scnc3C)CS[C@H]12)c1csc(N)n1"}, {"compound_id": 3457834, "pref_name": "1-(2,5-DIHYDROXYPHENYL)-2-(5-(2,5-DIMETHOXYSTYRYL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)ETHANONE", "inchikey": "WSHSTIWZUOOODA-MDWZMJQESA-N", "inchi": "InChI=1S/C26H23N3O5S/c1-33-20-10-12-24(34-2)17(14-20)8-13-25-27-28-26(29(25)18-6-4-3-5-7-18)35-16-23(32)21-15-19(30)9-11-22(21)31/h3-15,30-31H,16H2,1-2H3/b13-8+", "smiles": "COc1ccc(OC)c(\\C=C\\c2nnc(SCC(=O)c3cc(O)ccc3O)n2c4ccccc4)c1"}, {"compound_id": 3256851, "pref_name": "AGN-PC-0MV124", "inchikey": "HPQGJNTUXNUIDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,15-16,20H,6-9H2,1-3H3,(H,19,21)", "smiles": "COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C"}, {"compound_id": 3195474, "pref_name": "1-(2-PHENYLETHYL)AZIRIDINE", "inchikey": "QSHMWSLFNQLCNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N/c1-2-4-10(5-3-1)6-7-11-8-9-11/h1-5H,6-9H2", "smiles": "C(Cc1ccccc1)N1CC1"}, {"compound_id": 3432398, "pref_name": "SID49648480 ", "inchikey": "UABDPNHYJNLQFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N3O4S/c1-4-6-11-22-20(25)18-17(14-29-16-10-8-9-15(13-16)27-3)24-28-19(18)21(26)23-12-7-5-2/h8-10,13H,4-7,11-12,14H2,1-3H3,(H,22,25)(H,23,26)", "smiles": "CCCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NCCCC"}, {"compound_id": 3261604, "pref_name": "2,4-DIHYDRO-5-METHYL-4-[[4-(METHYLSULPHONYL)-2-NITROPHENYL]AZO]-2-PHENYL-3H-PYRAZOL-3-IMINE", "inchikey": "GHPLSOVHHRFMFR-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16N6O4S/c1-11-16(17(18)22(21-11)12-6-4-3-5-7-12)20-19-14-9-8-13(28(2,26)27)10-15(14)23(24)25/h3-10,16,18H,1-2H3", "smiles": "O=[N+]([O-])C1=CC(=CC=C1N=NC2C(=N)N(N=C2C)C=3C=CC=CC3)S(=O)(=O)C"}, {"compound_id": 3231000, "pref_name": "3,5-DICHLORO-4-HYDROXYBENZOPHENONE", "inchikey": "HPTDNMHBDPOVLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2O2/c14-10-6-9(7-11(15)13(10)17)12(16)8-4-2-1-3-5-8/h1-7,17H", "smiles": "Oc1c(Cl)cc(cc1Cl)C(=O)c1ccccc1"}, {"compound_id": 3234917, "pref_name": "2,7-DIMETHYLANTHRACENE", "inchikey": "CFDDCSMNZFPVTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14/c1-11-3-5-13-9-14-6-4-12(2)8-16(14)10-15(13)7-11/h3-10H,1-2H3", "smiles": "Cc1cc2cc3c(ccc(C)c3)cc2cc1"}, {"compound_id": 3234185, "pref_name": "QUININE ETHYL CARBONATE", "inchikey": "NSBRKSWSLRQPJW-VYXDICFBSA-N", "inchi": "InChI=1S/C23H28N2O4/c1-4-15-14-25-11-9-16(15)12-21(25)22(29-23(26)28-5-2)18-8-10-24-20-7-6-17(27-3)13-19(18)20/h4,6-8,10,13,15-16,21-22H,1,5,9,11-12,14H2,2-3H3/t15-,16+,21-,22+/m0/s1", "smiles": "CCOC(=O)O[C@@H]([C@@H]1C[C@H]2CCN1C[C@@H]2C=C)c1ccnc2ccc(OC)cc12"}, {"compound_id": 3448330, "pref_name": "8-(2,6-DIETHYL-4-METHYLPHENYL)-9-OXO-2,4,5,9-TETRAHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPIN-7-YL ISOPROPYL CARBONATE", "inchikey": "VFSBKSFLIFUBGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2O5/c1-6-16-12-15(5)13-17(7-2)18(16)19-20(25)23-8-10-27-11-9-24(23)21(19)29-22(26)28-14(3)4/h12-14H,6-11H2,1-5H3", "smiles": "CCc1cc(C)cc(CC)c1C2=C(OC(=O)OC(C)C)N3CCOCCN3C2=O"}, {"compound_id": 3196872, "pref_name": "6-METHOXYPURINE", "inchikey": "GOILPRCCOREWQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)", "smiles": "COc1ncnc2c1[nH]cn2"}, {"compound_id": 3450978, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-((6-ETHOXYPYRIDIN-3-YL)METHYLAMINO)-4-METHYLPENT-2-ENOATE", "inchikey": "GCBFOXQZVSUEIK-VLGSPTGOSA-N", "inchi": "InChI=1S/C19H27N3O4/c1-5-24-9-10-26-19(23)16(11-20)18(14(3)4)22-13-15-7-8-17(21-12-15)25-6-2/h7-8,12,14,22H,5-6,9-10,13H2,1-4H3/b18-16-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(OCC)nc1)\\C(C)C)\\C#N"}, {"compound_id": 3229601, "pref_name": "TRANS-2,CIS-6-NONADIENAL", "inchikey": "HZYHMHHBBBSGHB-ODYTWBPASA-N", "inchi": "InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+", "smiles": "CCC=C/CCC=CC=O"}, {"compound_id": 3245924, "pref_name": "1,1',1''-(1,3,5-TRIAZINE-2,4,6-TRIYLTRIIMINO)TRISANTHRAQUINONE", "inchikey": "YPAKPLSPBIYFAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H24N6O6/c52-37-22-10-1-4-13-25(22)40(55)34-28(37)16-7-19-31(34)46-43-49-44(47-32-20-8-17-29-35(32)41(56)26-14-5-2-11-23(26)38(29)53)51-45(50-43)48-33-21-9-18-30-36(33)42(57)27-15-6-3-12-24(27)39(30)54/h1-21H,(H3,46,47,48,49,50,51)", "smiles": "O=C1c2cccc(Nc3nc(Nc4c5C(=O)c6c(cccc6)C(=O)c5ccc4)nc(Nc4c5C(=O)c6c(cccc6)C(=O)c5ccc4)n3)c2C(=O)c2c1cccc2"}, {"compound_id": 3236600, "pref_name": "IMAZODAN", "inchikey": "JIAAKTHUHIUEIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O/c18-13-6-5-12(15-16-13)10-1-3-11(4-2-10)17-8-7-14-9-17/h1-4,7-9,12H,5-6H2", "smiles": "[H+].[Cl-].O=C1CCC(=NN1)c2ccc(cc2)n3ccnc3"}, {"compound_id": 3216937, "pref_name": "1-(3-METHYL-2-THIENYL)ETHAN-1-ONE", "inchikey": "YBJDKNXEWQSGEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3", "smiles": "CC(=O)c1c(C)ccs1"}, {"compound_id": 3208116, "pref_name": "ENDO-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL VALERATE", "inchikey": "ILUAVCBOWYHFAI-MQYJIDSJSA-N", "inchi": "InChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3/t11?,12-,15?/m1/s1", "smiles": "CCCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C"}, {"compound_id": 3208557, "pref_name": "N-(2-BENZOYL-4-CHLOROPHENYL)FORMAMIDE", "inchikey": "DSPFYCLSZSPMTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO2/c15-11-6-7-13(16-9-17)12(8-11)14(18)10-4-2-1-3-5-10/h1-9H,(H,16,17)", "smiles": "Clc1cc(C(=O)c2ccccc2)c(NC=O)cc1"}, {"compound_id": 3248632, "pref_name": "ETHYL N-(3-ETHOXY-3-OXOPROPYL)-N-(2-PHENYLETHYL)-\u00df-ALANINATE", "inchikey": "NSGQKWOLICRDEV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H27NO4/c1-3-22-17(20)11-14-19(15-12-18(21)23-4-2)13-10-16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3", "smiles": "O=C(OCC)CCN(CCC(=O)OCC)CCC=1C=CC=CC1"}, {"compound_id": 3219537, "pref_name": "CHLOROTRIHEXYLSILANE", "inchikey": "WZQSBCHNVPAYOC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H39ClSi/c1-4-7-10-13-16-20(19,17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3", "smiles": "Cl[Si](CCCCCC)(CCCCCC)CCCCCC"}, {"compound_id": 3442178, "pref_name": "PYRIMINOBAC-METHYL", "inchikey": "USSIUIGPBLPCDF-JMIUGGIZSA-N", "inchi": "InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10-", "smiles": "CO\\N=C(\\C)/c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC"}, {"compound_id": 3230503, "pref_name": "TRIPROPYL CITRATE", "inchikey": "ODHUFJLMXDXVRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O7/c1-4-7-20-12(16)10-15(19,14(18)22-9-6-3)11-13(17)21-8-5-2/h19H,4-11H2,1-3H3", "smiles": "CCCOC(=O)CC(O)(CC(=O)OCCC)C(=O)OCCC"}, {"compound_id": 3445278, "pref_name": "6-CHLORO-7-[[M-(CHLOROMETHYL)PHENYL]METHYL]PURINE", "inchikey": "PNSXRFFIYAVJKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2N4/c14-5-9-2-1-3-10(4-9)6-19-8-18-13-11(19)12(15)16-7-17-13/h1-4,7-8H,5-6H2", "smiles": "ClCc1cccc(Cn2cnc3ncnc(Cl)c23)c1"}, {"compound_id": 3240677, "pref_name": "(+)-ISOCORYDIN", "inchikey": "QELDJEKNFOQJOY-ZDUSSCGKSA-N", "inchi": "InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1", "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC"}, {"compound_id": 3259300, "pref_name": "DICYCLOHEXYL PEROXYDICARBONATE", "inchikey": "BLCKNMAZFRMCJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O6/c15-13(17-11-7-3-1-4-8-11)19-20-14(16)18-12-9-5-2-6-10-12/h11-12H,1-10H2", "smiles": "O=C(OOC(=O)OC1CCCCC1)OC2CCCCC2"}, {"compound_id": 3212429, "pref_name": "N-NITROSODIETHANOLAMINE", "inchikey": "YFCDLVPYFMHRQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2", "smiles": "OCCN(CCO)N=O"}, {"compound_id": 3435089, "pref_name": "CIS-1-((1,3-DIOXOLAN-4-YL)METHYL)-6-METHYL-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-C]PYRIMIDINE", "inchikey": "PQWNLQNEMZWMHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O4/c1-12-5-10(15(16)17)11-13(2-3-14(11)7-12)4-9-6-18-8-19-9/h9H,2-8H2,1H3", "smiles": "CN1CN2CCN(CC3COCO3)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3239630, "pref_name": "1H,3H-NAPHTHO[1,8-CD]PYRAN-1,3-DIONE, 6-BROMO-", "inchikey": "DTUOTSLAFJCQHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5BrO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H", "smiles": "Brc1ccc2C(=O)OC(=O)c3c2c1ccc3"}, {"compound_id": 3220509, "pref_name": "6-CYCLOPENTYLTETRAHYDRO-2H-PYRAN-2-ONE", "inchikey": "FBDVAVKHDCUJEK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c11-10-7-3-6-9(12-10)8-4-1-2-5-8/h8-9H,1-7H2", "smiles": "O=C1OC(CCC1)C2CCCC2"}, {"compound_id": 3220413, "pref_name": "(3AS-CIS)-1,3-DIBENZYLTETRAHYDRO-1H-THIENO[3,4-D]IMIDAZOLE-2,4-DIONE", "inchikey": "XJZIDYQGGLZUIO-IRXDYDNUSA-N", "inchi": "InChI=1/C19H18N2O2S/c22-18-17-16(13-24-18)20(11-14-7-3-1-4-8-14)19(23)21(17)12-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2", "smiles": "O=C1SCC2N(C(=O)N(CC=3C=CC=CC3)C12)CC=4C=CC=CC4"}, {"compound_id": 3254927, "pref_name": "(Z)-3-(3-CHLORO-2-FLUORO-PHENYL)-2-(4-CHLORO-2-FLUORO-PHENYL)-ACRYLONITRILE", "inchikey": "DISXSBPTEJLPGY-UXBLZVDNSA-N", "inchi": "InChI=1S/C15H7Cl2F2N/c16-11-4-5-12(14(18)7-11)10(8-20)6-9-2-1-3-13(17)15(9)19/h1-7H/b10-6+", "smiles": "Fc1cc(Cl)ccc1C(=Cc1cccc(Cl)c1F)C#N"}, {"compound_id": 3193078, "pref_name": "PHOSPHORODIAMIDOUS ACID, TETRAKIS(1-METHYLETHYL)-, 2-CYANOETHYL ESTER", "inchikey": "RKVHNYJPIXOHRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32N3OP/c1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8/h12-15H,9,11H2,1-8H3", "smiles": "CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C"}, {"compound_id": 3445113, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 2-NAPHTHOATE", "inchikey": "TTXLBESSKXOCHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO4/c23-19-17-7-3-4-8-18(17)20(24)22(19)11-12-26-21(25)16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13H,11-12H2", "smiles": "O=C(OCCN1C(=O)c2ccccc2C1=O)c3ccc4ccccc4c3"}, {"compound_id": 3223845, "pref_name": "ETHYL 3-(2-HYDROXYPHENYL)OXIRANE-2-CARBOXYLATE", "inchikey": "YHLXQQKBZYAGLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O4/c1-2-14-11(13)10-9(15-10)7-5-3-4-6-8(7)12/h3-6,9-10,12H,2H2,1H3", "smiles": "O=C(OCC)C1OC1C=2C=CC=CC2O"}, {"compound_id": 3220991, "pref_name": "1,4-BENZENEDIOL, 2-(2H-BENZOTRIAZOL-2-YL)-", "inchikey": "JLQBRVRLOLTDGE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9N3O2/c16-8-5-6-12(17)11(7-8)15-13-9-3-1-2-4-10(9)14-15/h1-7,16-17H", "smiles": "OC1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2"}, {"compound_id": 3206569, "pref_name": "TRIIRON TETRAOXIDE", "inchikey": "WTFXARWRTYJXII-UHFFFAOYSA-N", "inchi": "InChI=1S/3Fe.4O/q+2;2*+3;4*-2", "smiles": "[O--].[O--].[O--].[O--].[Fe++].[Fe+3].[Fe+3]"}, {"compound_id": 3438909, "pref_name": "2-(2,4-DICHLORO-PHENYL)-3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-THIAZOLIDIN-4-ONE", "inchikey": "ANGWJSCIDPDRHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24Cl2N6O4S/c1-16-12-26(40)42-24-14-20(9-11-21(16)24)41-30-35-28(34-29(36-30)37(2)3)33-18-5-7-19(8-6-18)38-25(39)15-43-27(38)22-10-4-17(31)13-23(22)32/h4-14,27H,15H2,1-3H3,(H,33,34,35,36)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SCC3=O)c4ccc(Cl)cc4Cl)nc(Oc5ccc6C(=CC(=O)Oc6c5)C)n1"}, {"compound_id": 2324419, "pref_name": "PRIDOPIDINE", "inchikey": "YGKUEOZJFIXDGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3", "smiles": "CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1"}, {"compound_id": 3443653, "pref_name": "8-CHLORO-4-CYANO-3-PHENYL-1-OXO-1H, 5H-PYRIDO[1,2-A]BENZIMIDAZOLE", "inchikey": "RODHGUYAEIPGAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10ClN3O/c19-12-6-7-15-16(8-12)22-17(23)9-13(11-4-2-1-3-5-11)14(10-20)18(22)21-15/h1-9,21H", "smiles": "Clc1ccc2NC3=C(C#N)C(=CC(=O)N3c2c1)c4ccccc4"}, {"compound_id": 3259119, "pref_name": "FK 317", "inchikey": "BUZDGGFWWPZBIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O8/c1-9(24)22-14-6-21-13-4-11(7-23)5-15(27-3)16(13)12(8-28-18(20)26)19(30-21,17(14)22)29-10(2)25/h4-5,7,12,14,17H,6,8H2,1-3H3,(H2,20,26)", "smiles": "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC(=O)C"}, {"compound_id": 2124571, "pref_name": "MEDRYSONE", "inchikey": "GZENKSODFLBBHQ-ILSZZQPISA-N", "inchi": "InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C"}, {"compound_id": 3243622, "pref_name": "PHOSPHONIC ACID, (2-CHLOROETHYL)-, BIS(2-CHLOROETHYL) ESTER", "inchikey": "XXIDKSWYSYEFAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl3O3P/c7-1-4-11-13(10,6-3-9)12-5-2-8/h1-6H2", "smiles": "ClCCOP(=O)(CCCl)OCCCl"}, {"compound_id": 3262463, "pref_name": "BICYCLO[2.2.1]HEPT-5-ENE-2-METHANOL", "inchikey": "LUMNWCHHXDUKFI-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H12O/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2/t6-,7+,8+/m0/s1", "smiles": "OCC1CC2CC1C=C2"}, {"compound_id": 3227155, "pref_name": "CALCIUM BIS(2-ETHYLHEXANOATE)", "inchikey": "LTPCXXMGKDQPAO-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H16O2.Ca/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2", "smiles": "[Ca+2].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-]"}, {"compound_id": 3232452, "pref_name": "BENZENAMINE, N-[4-[BIS[4-[(3-METHYLPHENYL)AMINO]PHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]-3-METHYL-", "inchikey": "NHACXHBSASNCCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H35N3/c1-28-7-4-10-37(25-28)41-34-19-13-31(14-20-34)40(32-15-21-35(22-16-32)42-38-11-5-8-29(2)26-38)33-17-23-36(24-18-33)43-39-12-6-9-30(3)27-39/h4-27,41-42H,1-3H3", "smiles": "Cc1cc(Nc2ccc(cc2)C(=C2C=CC(=Nc3cccc(C)c3)C=C2)c2ccc(Nc3cccc(C)c3)cc2)ccc1"}, {"compound_id": 3194879, "pref_name": "5,5'-DICHLORO-2,2',4,4'-TETRAMETHOXY-A,A'-TEREPHTHALOYLDIACETANILIDE", "inchikey": "RGJDBFYBXKHCEV-UHFFFAOYSA-N", "inchi": "InChI=1/C28H26Cl2N2O8/c1-37-23-13-25(39-3)19(9-17(23)29)31-27(35)11-21(33)15-5-7-16(8-6-15)22(34)12-28(36)32-20-10-18(30)24(38-2)14-26(20)40-4/h5-10,13-14H,11-12H2,1-4H3,(H,31,35)(H,32,36)", "smiles": "O=C(NC1=CC(Cl)=C(OC)C=C1OC)CC(=O)C2=CC=C(C=C2)C(=O)CC(=O)NC3=CC(Cl)=C(OC)C=C3OC"}, {"compound_id": 3212758, "pref_name": "PHENOL, 4,4'-(1-METHYLETHYLIDENE)BIS-, 1,1'-DIACETATE", "inchikey": "NSNHONPMCQYMNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O4/c1-13(20)22-17-9-5-15(6-10-17)19(3,4)16-7-11-18(12-8-16)23-14(2)21/h5-12H,1-4H3", "smiles": "CC(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C"}, {"compound_id": 3216932, "pref_name": "DIHEXYL 2,5-DIHYDROXY-D,D,D',D'-TETRAMETHYLBENZENE-1,4-DIVALERATE", "inchikey": "ZJTCHWNYUAHHDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C32H54O6/c1-7-9-11-13-21-37-29(35)17-15-19-31(3,4)25-23-28(34)26(24-27(25)33)32(5,6)20-16-18-30(36)38-22-14-12-10-8-2/h23-24,33-34H,7-22H2,1-6H3", "smiles": "O=C(OCCCCCC)CCCC(C1=CC(O)=C(C=C1O)C(C)(C)CCCC(=O)OCCCCCC)(C)C"}, {"compound_id": 2125097, "pref_name": "PYRAZINAMIDE", "inchikey": "IPEHBUMCGVEMRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)", "smiles": "NC(=O)c1cnccn1"}, {"compound_id": 3201429, "pref_name": "DI-9-OCTADECENYL HYDROGEN PHOSPHATE", "inchikey": "WFFZELZOEWLYNK-XPWSMXQVSA-N", "inchi": "InChI=1S/C36H71O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H,37,38)/b19-17+,20-18+", "smiles": "CCCCCCCC/C=C/CCCCCCCCO[P](O)(=O)OCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3197863, "pref_name": "N-[2-(DODECYLOXY)ETHYL]-N-ETHYL-4-[(4-NITROPHENYL)AZO]ANILINE", "inchikey": "HPYDMCBDLHYDQV-UHFFFAOYSA-N", "inchi": "InChI=1/C28H42N4O3/c1-3-5-6-7-8-9-10-11-12-13-23-35-24-22-31(4-2)27-18-14-25(15-19-27)29-30-26-16-20-28(21-17-26)32(33)34/h14-21H,3-13,22-24H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CCOCCCCCCCCCCCC)C=C1"}, {"compound_id": 3203531, "pref_name": "1,4-CYCLOHEXANEDIYLBIS(METHYLENE) BISMETHACRYLATE", "inchikey": "NKIDFMYWMSBSRA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O4/c1-11(2)15(17)19-9-13-5-7-14(8-6-13)10-20-16(18)12(3)4/h13-14H,1,3,5-10H2,2,4H3", "smiles": "O=C(OCC1CCC(COC(=O)C(=C)C)CC1)C(=C)C"}, {"compound_id": 3430195, "pref_name": "2-(2-(4-BUTYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "GKJOUJNOESEWJV-SHHOIMCASA-N", "inchi": "InChI=1S/C24H29N3OS/c1-4-6-7-19-10-14-21(15-11-19)26-24-27(3)22(17-29-24)16-23(28)25-20-12-8-18(5-2)9-13-20/h8-15,17H,4-7,16H2,1-3H3,(H,25,28)/b26-24+", "smiles": "CCCCc1ccc(cc1)\\N=C/2\\SC=C(CC(=O)Nc3ccc(CC)cc3)N2C"}, {"compound_id": 3202185, "pref_name": "2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 5,5'-(1H-ISOINDOLE-1,3(2H)-DIYLIDENE)BIS-", "inchikey": "JSBMGPVJAADXIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9N5O6/c22-11-7(12(23)19-15(26)18-11)9-5-3-1-2-4-6(5)10(17-9)8-13(24)20-16(27)21-14(8)25/h1-4,17H,(H2,18,19,22,23,26)(H2,20,21,24,25,27)", "smiles": "O=C1NC(=O)C(C(=O)N1)=c1[nH]c(=C2C(=O)NC(=O)NC2=O)c2ccccc12"}, {"compound_id": 3216365, "pref_name": "(PERFLUORO-N-OCTYL)ETHANE", "inchikey": "JNAIMEWMJYVGEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5F17/c1-2-3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2H2,1H3", "smiles": "[H]CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3251059, "pref_name": "2-METHYLBUTYL SALICYLATE", "inchikey": "LCMNCRZMVCRJNZ-UHFFFAOYNA-N", "inchi": "InChI=1S/C12H16O3/c1-3-9(2)8-15-12(14)10-6-4-5-7-11(10)13/h4-7,9,13H,3,8H2,1-2H3/t9-/m1/s1", "smiles": "CCC(C)COC(=O)c1c(O)cccc1"}, {"compound_id": 3252689, "pref_name": "2-CHLORO-N-ETHYLACETANILIDE", "inchikey": "JJZBASRBEGDLNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO/c1-2-12(10(13)8-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "smiles": "CCN(C(=O)CCl)c1ccccc1"}, {"compound_id": 3431396, "pref_name": "3-(4-ACETYL-1-METHYL-1H-PYRROL-2-YL)-N-HYDROXYACRYLAMIDE", "inchikey": "OISIBCCKGAJXLP-ONEGZZNKSA-N", "inchi": "InChI=1S/C10H12N2O3/c1-7(13)8-5-9(12(2)6-8)3-4-10(14)11-15/h3-6,15H,1-2H3,(H,11,14)/b4-3+", "smiles": "CC(=O)c1cc(\\C=C\\C(=O)NO)n(C)c1"}, {"compound_id": 3433602, "pref_name": "METHYL 2-(5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "LUSFSIFBMLTRTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN2O4S2/c1-25-15(22)8-26-18-20-12-7-13(11(19)6-14(12)27-18)21-16(23)9-4-2-3-5-10(9)17(21)24/h6-7H,2-5,8H2,1H3", "smiles": "COC(=O)CSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2s1"}, {"compound_id": 3226122, "pref_name": "BENZENESULFONYL CHLORIDE, 5-(ACETYLAMINO)-2,4-DIMETHYL-", "inchikey": "CRQMIQVYEFNWRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO3S/c1-6-4-7(2)10(16(11,14)15)5-9(6)12-8(3)13/h4-5H,1-3H3,(H,12,13)", "smiles": "CC(=O)Nc1cc(c(C)cc1C)S(=O)(=O)Cl"}, {"compound_id": 3207666, "pref_name": "PHENYLGLYOXAL", "inchikey": "OJUGVDODNPJEEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H", "smiles": "O=CC(=O)c1ccccc1"}, {"compound_id": 3427777, "pref_name": "3-OCTYLTHIO-1,1,1-TRIFLUOROPROPAN-2-ONE ", "inchikey": "WMQHRXUKAYSPPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3", "smiles": "CCCCCCCCSCC(=O)C(F)(F)F"}, {"compound_id": 3237604, "pref_name": "1-(1,2-DICHLORO-1,2,2-TRIFLUOROETHOXY)-1,1,2,2-TETRAFLUORO-2-IODOETHANE", "inchikey": "MAWWERMLNIJXTR-UHFFFAOYSA-N", "inchi": "InChI=1/C4Cl2F7IO/c5-1(7,8)2(6,9)15-4(12,13)3(10,11)14", "smiles": "FC(F)(Cl)C(F)(Cl)OC(F)(F)C(F)(F)I"}, {"compound_id": 3216931, "pref_name": "PROPANENITRILE, 3,3'-[OXYBIS(2,1-ETHANEDIYLOXY)]BIS-", "inchikey": "XEICSQLBXZSODE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O3/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12/h1-2,5-10H2", "smiles": "N#CCCOCCOCCOCCC#N"}, {"compound_id": 3219728, "pref_name": "ISOCETYL BEHENATE", "inchikey": "QSPIWLSLJAVCNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H76O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-38(39)40-36-33-30-27-24-21-18-19-22-25-28-31-34-37(2)3/h37H,4-36H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3439301, "pref_name": "3-(2,4-DIMETHOXYPHENYL)-1-(PYRIDIN-3-YL)PROP-2-EN-1-ONE", "inchikey": "ONZCFIORQXOOJP-SOFGYWHQSA-N", "inchi": "InChI=1S/C16H15NO3/c1-19-14-7-5-12(16(10-14)20-2)6-8-15(18)13-4-3-9-17-11-13/h3-11H,1-2H3/b8-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccnc2)c(OC)c1"}, {"compound_id": 3123019, "pref_name": "FLORZOLOTAU (18F)", "inchikey": "XXNYLYXTRMQXJS-CDLXMPELSA-N", "inchi": "InChI=1S/C20H20FN3O2S/c1-22-19-9-6-14(12-23-19)4-2-3-5-20-24-17-8-7-16(10-18(17)27-20)26-13-15(25)11-21/h2-10,12,15,25H,11,13H2,1H3,(H,22,23)/b4-2+,5-3+/i21-1", "smiles": "CNc1ccc(/C=C/C=C/c2nc3ccc(OCC(O)C[18F])cc3s2)cn1"}, {"compound_id": 3443571, "pref_name": "6-(3-(4-NITROPHENYL)-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE", "inchikey": "FUMCWIYIWMTQLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13N5O3/c27-26(28)16-8-6-14(7-9-16)20-24-22-13-25(20)17-10-11-18-19(12-17)29-21(23-18)15-4-2-1-3-5-15/h1-13H", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nncn2c3ccc4nc(oc4c3)c5ccccc5"}, {"compound_id": 2324162, "pref_name": "SELPERCATINIB", "inchikey": "XIIOFHFUYBLOLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3", "smiles": "COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1"}, {"compound_id": 3212298, "pref_name": "BENZ(A)ANTHRACEN-2-OL, 7,12-DIMETHYL-", "inchikey": "SOUMNXRWBUATRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O/c1-12-16-5-3-4-6-17(16)13(2)20-18(12)10-8-14-7-9-15(21)11-19(14)20/h3-11,21H,1-2H3", "smiles": "Cc1c2ccccc2c(C)c2c1ccc1ccc(cc21)O"}, {"compound_id": 3233974, "pref_name": "3-METHYL-2-PENTYLCYCLOPENTYL ACETATE", "inchikey": "QPFLWOSNOVCWND-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-4-5-6-7-12-10(2)8-9-13(12)15-11(3)14/h10,12-13H,4-9H2,1-3H3", "smiles": "O=C(OC1CCC(C)C1CCCCC)C"}, {"compound_id": 3231355, "pref_name": "4,4'-(1,2-ETHANEDIYLBIS(OXY))BIS(3-CHLOROBENZOIC) ACID", "inchikey": "BLTVSIJVJFEGQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2O6/c17-11-7-9(15(19)20)1-3-13(11)23-5-6-24-14-4-2-10(16(21)22)8-12(14)18/h1-4,7-8H,5-6H2,(H,19,20)(H,21,22)", "smiles": "OC(=O)c1cc(Cl)c(OCCOc2c(Cl)cc(cc2)C(=O)O)cc1"}, {"compound_id": 3198989, "pref_name": "2,2',4,4',5,5'-HEXABROMOBIPHENYL (PBB 153)", "inchikey": "HMBBJSKXDBUNNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H", "smiles": "BrC1=CC(Br)=C(C=C1Br)C1=C(Br)C=C(Br)C(Br)=C1"}, {"compound_id": 3454427, "pref_name": "N-(4-CHLOROPHENYL)-2-CYANO-3,3-DIMETHYLBUTANAMIDE", "inchikey": "IHLKPQWUVQDHKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN2O/c1-13(2,3)11(8-15)12(17)16-10-6-4-9(14)5-7-10/h4-7,11H,1-3H3,(H,16,17)", "smiles": "CC(C)(C)C(C#N)C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3232261, "pref_name": "2,5-DIOXOOXOLANE-3,4-DIYL DIBENZOATE", "inchikey": "OXIKRMSPXYQFOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O7/c19-15(11-7-3-1-4-8-11)23-13-14(18(22)25-17(13)21)24-16(20)12-9-5-2-6-10-12/h1-10,13-14H", "smiles": "O=C(OC1C(OC(=O)c2ccccc2)C(=O)OC1=O)c1ccccc1"}, {"compound_id": 3244396, "pref_name": "GRAYANOTOXIN II", "inchikey": "KEOQZUCOGXIEQR-LXFHFZRZSA-N", "inchi": "InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15+,16+,18+,19-,20-/m0/s1", "smiles": "[H][C@@]1(O)[C@@]2([H])CC[C@@]3([H])C(=C)[C@]4([H])C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O"}, {"compound_id": 2127236, "pref_name": "LONAFARNIB", "inchikey": "DHMTURDWPRKSOA-RUZDIDTESA-N", "inchi": "InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1", "smiles": "NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1"}, {"compound_id": 3439221, "pref_name": "7-(4-{4-[(2,4-DICHLORO-BENZYLIDENE)-AMINO]-PHENYLAMINO}-6-DIMETHYLAMINO-[1,3,5]TRIAZIN-2-YLOXY)-4-METHYL-CHROMEN-2-ONE", "inchikey": "FEMRBZVSXLGVOA-IBBHUPRXSA-N", "inchi": "InChI=1S/C28H22Cl2N6O3/c1-16-12-25(37)39-24-14-21(10-11-22(16)24)38-28-34-26(33-27(35-28)36(2)3)32-20-8-6-19(7-9-20)31-15-17-4-5-18(29)13-23(17)30/h4-15H,1-3H3,(H,32,33,34,35)/b31-15+", "smiles": "CN(C)c1nc(Nc2ccc(cc2)\\N=C\\c3ccc(Cl)cc3Cl)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n1"}, {"compound_id": 3204161, "pref_name": "2-[2-[(5-BROMO-3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]-6-CHLORO-1-(3-SULPHONATOPROPYL)QUINOLINIUM", "inchikey": "GLLQOQWZQQOWTA-UHFFFAOYSA-N", "inchi": "InChI=1/C26H26BrClN2O3S2/c1-3-18(15-26-29(4-2)24-17-20(27)7-11-25(24)34-26)14-22-9-6-19-16-21(28)8-10-23(19)30(22)12-5-13-35(31,32)33/h6-11,14-17H,3-5,12-13H2,1-2H3", "smiles": "O=S(=O)([O-])CCC[N+]1=C(C=CC2=CC(Cl)=CC=C21)C=C(C=C3SC4=CC=C(Br)C=C4N3CC)CC"}, {"compound_id": 3203026, "pref_name": "1,2,4-TRIAZOLIDINE-3-THIONE, 2-[2-(1-CHLOROCYCLOPROPYL)-3-(2-CHLOROPHENYL)-2-HYDROXYPROPYL]-", "inchikey": "PCARSQBZDYOIPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,18,20H,5-9H2,(H,17,21)", "smiles": "OC(CN1NCNC1=S)(Cc1ccccc1Cl)C1(Cl)CC1"}, {"compound_id": 3261887, "pref_name": "1-ACETYL-4-[4-(2,3-DIHYDROXYPROPOXY)PHENYL]PIPERAZINE", "inchikey": "RSNPJZUMLUAMBE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22N2O4/c1-12(19)16-6-8-17(9-7-16)13-2-4-15(5-3-13)21-11-14(20)10-18/h2-5,14,18,20H,6-11H2,1H3", "smiles": "O=C(N1CCN(C2=CC=C(OCC(O)CO)C=C2)CC1)C"}, {"compound_id": 3223915, "pref_name": "1,3:2,4-BIS-O-[(DIMETHYLPHENYL)METHYLEN]-D-GLUCITOL", "inchikey": "YWEWWNPYDDHZDI-JJKKTNRVSA-N", "smiles": "CC=1C=C(C=CC1C)C1O[C@@H]([C@H]2[C@@H](O1)COC(O2)C2=CC(=C(C=C2)C)C)[C@@H](CO)O"}, {"compound_id": 2127646, "pref_name": "OSELTAMIVIR", "inchikey": "VSZGPKBBMSAYNT-RRFJBIMHSA-N", "inchi": "InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1", "smiles": "CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1"}, {"compound_id": 3192950, "pref_name": "SODIUM 3-[[4-ACETAMIDOPHENYL]AZO]-4-AMINO-5-HYDROXYNAPHTHALENE-1-SULPHONATE", "inchikey": "UGMILUCNPDSVEJ-UHFFFAOYSA-M", "inchi": "InChI=1/C18H16N4O5S.Na/c1-10(23)20-11-5-7-12(8-6-11)21-22-14-9-16(28(25,26)27)13-3-2-4-15(24)17(13)18(14)19;/h2-9,24H,19H2,1H3,(H,20,23)(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=C(N=NC=2C=C(C=3C=CC=C(O)C3C2N)S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3427624, "pref_name": "1'-[3-(3-CHLOROPHENYL)-4-METHYL(PHENYL)SULFONAMIDO-(3S)-BUTYL]SPIRO[2,3-DIHYDROBENZO[B]THIOPHENE-1-OXIDE-3,4'-(HEXAHYDROPYRIDINE)] ", "inchikey": "ITHOBZKJMFCARD-LHTANEHXSA-N", "inchi": "InChI=1S/C29H33ClN2O3S2/c1-31(37(34,35)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-32-18-15-29(16-19-32)22-36(33)28-13-6-5-12-27(28)29/h2-13,20,24H,14-19,21-22H2,1H3/t24-,36?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4cccc(Cl)c4)S(=O)(=O)c5ccccc5"}, {"compound_id": 3237637, "pref_name": "5-[5-(1,3-DIETHYL-1,2,3,4-TETRAHYDRO-6-HYDROXY-2,4-DIOXO-5-PYRIMIDINYL)PENTA-2,4-DIENYLIDENE]-1,3-DIETHYLBARBITURIC ACID", "inchikey": "KOFZFWFIYXNDHR-UHFFFAOYSA-N", "inchi": "InChI=1/C21H26N4O6/c1-5-22-16(26)14(17(27)23(6-2)20(22)30)12-10-9-11-13-15-18(28)24(7-3)21(31)25(8-4)19(15)29/h9-13,26H,5-8H2,1-4H3", "smiles": "O=C1C(=CC=CC=CC=2C(=O)N(C(=O)N(C2O)CC)CC)C(=O)N(C(=O)N1CC)CC"}, {"compound_id": 3217028, "pref_name": "3-CHLOROHEPTAN-4-ONE", "inchikey": "ONHHYBUXHMRHFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13ClO/c1-3-5-7(9)6(8)4-2/h6H,3-5H2,1-2H3", "smiles": "O=C(CCC)C(Cl)CC"}, {"compound_id": 3256872, "pref_name": "LITHIUM 3-[[4-[[4-(2-HYDROXYBUTOXY)PHENYL]AZO]-5-METHOXY-2-METHYLPHENYL]AZO]BENZENESULPHONATE", "inchikey": "BINUNLRKNMJFHG-UHFFFAOYSA-M", "inchi": "InChI=1/C24H26N4O6S.Li/c1-4-19(29)15-34-20-10-8-17(9-11-20)25-28-23-12-16(2)22(14-24(23)33-3)27-26-18-6-5-7-21(13-18)35(30,31)32;/h5-14,19,29H,4,15H2,1-3H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Li+].O=S(=O)([O-])C=1C=CC=C(N=NC=2C=C(OC)C(N=NC3=CC=C(OCC(O)CC)C=C3)=CC2C)C1"}, {"compound_id": 3431129, "pref_name": "2-(5-((6-ISOPROPYL-4-OXO-4H-CHROMEN-3-YL)METHYLENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETIC ACID ", "inchikey": "WGCTVQMPMURMOT-MKMNVTDBSA-N", "inchi": "InChI=1S/C18H15NO6S/c1-9(2)10-3-4-13-12(5-10)16(22)11(8-25-13)6-14-17(23)19(7-15(20)21)18(24)26-14/h3-6,8-9H,7H2,1-2H3,(H,20,21)/b14-6+", "smiles": "CC(C)c1ccc2OC=C(\\C=C/3\\SC(=O)N(CC(=O)O)C3=O)C(=O)c2c1"}, {"compound_id": 3205777, "pref_name": "1,2,3,9-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "CMVHZKSHSHQJHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-2-1-3-7-11(5)18-12-8(17-7)4-6(14)9(15)10(12)16/h1-4H", "smiles": "ClC1=CC=CC2=C1OC1=C(Cl)C(Cl)=C(Cl)C=C1O2"}, {"compound_id": 3259882, "pref_name": "TERT-BUTYL HYDROPEROXIDE", "inchikey": "CIHOLLKRGTVIJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3", "smiles": "CC(C)(C)OO"}, {"compound_id": 3445384, "pref_name": "4-CINNAMYL-N-(4-METHOXYPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "XXRIDSAQUZMMJC-RMKNXTFCSA-N", "inchi": "InChI=1S/C22H23N3O3/c1-15-20(21(26)24-17-11-13-18(28-2)14-12-17)19(25-22(27)23-15)10-6-9-16-7-4-3-5-8-16/h3-9,11-14,19H,10H2,1-2H3,(H,24,26)(H2,23,25,27)/b9-6+", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=O)NC2C\\C=C\\c3ccccc3)cc1"}, {"compound_id": 3453153, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-6-METHOXY(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-PHENYLAMINO-1,4,6,7,8,-PENTAHYDRO QUINOLINE-3-CARBOXYLATE", "inchikey": "YTBMJQNXKMVMMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H31ClN4O4/c1-5-39-29(37)26-24(20-14-17-13-19(38-4)11-12-21(17)33-27(20)31)25-22(15-30(2,3)16-23(25)36)35(28(26)32)34-18-9-7-6-8-10-18/h6-14,24,34H,5,15-16,32H2,1-4H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccccc2)C3=C(C1c4cc5cc(OC)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3219153, "pref_name": "1,6-ANHYDRO-\u00df-D-GLUCOSE", "inchikey": "TWNIBLMWSKIRAT-VFUOTHLCSA-N", "inchi": "InChI=1/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2", "smiles": "OC1C(O)C2OCC(O2)C1O"}, {"compound_id": 3194700, "pref_name": "N-ETHYL-2,4,6-TRINITROANILINE", "inchikey": "JRLUWLIIVKSPPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4O6/c1-2-9-8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4,9H,2H2,1H3", "smiles": "CCNc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3439478, "pref_name": "9-HYDROXY-2-METHYL-9-MORPHOLIN-4-YL-3,4,6,7,9,9AHEXAHYDRO-3H-PYRIMIDO[5,4-A]PYRROLIZIN-4(5H)-ONE", "inchikey": "BBRJFDBGBSQMGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4O3/c1-9-15-12-11(13(19)16-9)10-3-2-4-18(10)14(12,20)17-5-7-21-8-6-17/h12,20H,2-8H2,1H3,(H,15,16,19)", "smiles": "CC1=NC2C(=C3CCCN3C2(O)N4CCOCC4)C(=O)N1"}, {"compound_id": 3244605, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-4-[[2-METHOXY-5-[(PHENYLAMINO)CARBONYL]PHENYL]AZO]-", "inchikey": "LFFICOHZNUVGRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4O4/c1-33-21-12-11-16(25(32)27-17-8-3-2-4-9-17)14-20(21)28-29-22-18-10-6-5-7-15(18)13-19(23(22)30)24(26)31/h2-14,28H,1H3,(H2,26,31)(H,27,32)/b29-22-", "smiles": "COc1c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)N)cc(cc1)C(=O)Nc1ccccc1"}, {"compound_id": 3205000, "pref_name": "1,2,4-TRIAZOLIDINE-3,5-DIONE", "inchikey": "UDATXMIGEVPXTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3N3O2/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7)", "smiles": "O=c1[nH][nH]c(=O)[nH]1"}, {"compound_id": 3205383, "pref_name": "METHYL 5-ALLYL-3-METHOXYSALICYLATE", "inchikey": "LYSUGZLJKRSLHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-4-5-8-6-9(12(14)16-3)11(13)10(7-8)15-2/h4,6-7,13H,1,5H2,2-3H3", "smiles": "COC(=O)c1cc(CC=C)cc(OC)c1O"}, {"compound_id": 3224457, "pref_name": "ERUCIC ACID", "inchikey": "DPUOLQHDNGRHBS-KTKRTIGZSA-N", "inchi": "InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCCCCCC(O)=O"}, {"compound_id": 3210265, "pref_name": "OXALIC ACID", "inchikey": "MUBZPKHOEPUJKR-UHFFFAOYSA-N", "smiles": "OC(=O)C(O)=O"}, {"compound_id": 3451438, "pref_name": "3-(3-BROMOPHENYL)-N,N-DIPROPYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "PLLNOANNXCPYRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22BrN3S/c1-3-9-19(10-4-2)16(21)20-11-8-15(18-20)13-6-5-7-14(17)12-13/h5-7,12H,3-4,8-11H2,1-2H3", "smiles": "CCCN(CCC)C(=S)N1CCC(=N1)c2cccc(Br)c2"}, {"compound_id": 3233300, "pref_name": "TETRAETHYL PYROPHOSPHATE", "inchikey": "IDCBOTIENDVCBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3", "smiles": "CCOP(=O)(OCC)OP(=O)(OCC)OCC"}, {"compound_id": 3247857, "pref_name": "2,2',3,3',4,4',5,6'-OCTABROMODIPHENYL ETHER (BDE 196)", "inchikey": "IEWFKOVTVJNWFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br8O/c13-3-1-5(15)12(11(20)8(3)17)21-6-2-4(14)7(16)10(19)9(6)18/h1-2H", "smiles": "BrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C(Br)=C2Br)C(Br)=C1Br"}, {"compound_id": 3437954, "pref_name": "(Z)-3-(2-HYDROXY-3-METHOXYBENZYLIDENE)-2-(2-HYDROXY-3-METHOXYPHENYL)CHROMAN-4-ONE", "inchikey": "HKQOPIWQJTYZLC-GHRIWEEISA-N", "inchi": "InChI=1S/C24H20O6/c1-28-19-11-5-7-14(21(19)25)13-17-22(26)15-8-3-4-10-18(15)30-24(17)16-9-6-12-20(29-2)23(16)27/h3-13,24-25,27H,1-2H3/b17-13+", "smiles": "COc1cccc(\\C=C/2\\C(Oc3ccccc3C2=O)c4cccc(OC)c4O)c1O"}, {"compound_id": 2126813, "pref_name": "GANETESPIB", "inchikey": "RVAQIUULWULRNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)", "smiles": "CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O"}, {"compound_id": 3454833, "pref_name": "(-)-TRANS-3-HYDROXY-3-(1H-1,2,4-TRIAZOL-3-YL)CYCLOHEXYL(PHOSPHINYLIDENE)PHOSPHONOUS ACID", "inchikey": "IZNXACTYSWOEQV-XPUUQOCRSA-N", "inchi": "InChI=1S/C8H15N3O3P2/c12-8(7-9-5-10-11-7)3-1-2-6(4-8)16(13,14)15/h5-6,12-15H,1-4H2,(H,9,10,11)/t6-,8-/m0/s1", "smiles": "O[C@]1(CCC[C@@H](C1)P(=P)(O)O)c2nc[nH]n2"}, {"compound_id": 3427617, "pref_name": "(S)-N-(2-(3-CHLOROPHENYL)-4-(4-(3-PHENYLPROPYL)PIPERIDIN-1-YL)BUTYL)-N-METHYLBENZENESULFONAMIDE ", "inchikey": "CAKYRGCYMHIWJD-GDLZYMKVSA-N", "inchi": "InChI=1S/C31H39ClN2O2S/c1-33(37(35,36)31-16-6-3-7-17-31)25-29(28-14-9-15-30(32)24-28)20-23-34-21-18-27(19-22-34)13-8-12-26-10-4-2-5-11-26/h2-7,9-11,14-17,24,27,29H,8,12-13,18-23,25H2,1H3/t29-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC(CCCc2ccccc2)CC1)c3cccc(Cl)c3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3202769, "pref_name": "DISODIUM 5-[[4-(4-CYCLOHEXYLPHENOXY)-2-SULPHONATOPHENYL]AZO]-6-[(2,6-DIMETHYLPHENYL)AMINO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "XQPWJIOSRBTCEC-UHFFFAOYSA-L", "inchi": "InChI=1/C36H35N3O8S2.2Na/c1-22-7-6-8-23(2)35(22)37-31-17-13-26-19-29(48(41,42)43)21-32(40)34(26)36(31)39-38-30-18-16-28(20-33(30)49(44,45)46)47-27-14-11-25(12-15-27)24-9-4-3-5-10-24;;/h6-8,11-21,24,37,40H,3-5,9-10H2,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C=2C(=CC=C(NC=3C(=CC=CC3C)C)C2N=NC4=CC=C(OC5=CC=C(C=C5)C6CCCCC6)C=C4S(=O)(=O)[O-])C1"}, {"compound_id": 3444228, "pref_name": "(R)-2-AMINO-3-PHENYL-N-(THIAZOL-2-YL)PROPANAMIDE", "inchikey": "VMIAFWZMECVHJN-SNVBAGLBSA-N", "inchi": "InChI=1S/C12H13N3OS/c13-10(8-9-4-2-1-3-5-9)11(16)15-12-14-6-7-17-12/h1-7,10H,8,13H2,(H,14,15,16)/t10-/m1/s1", "smiles": "N[C@H](Cc1ccccc1)C(=O)Nc2nccs2"}, {"compound_id": 3249175, "pref_name": "PHORATE OXON", "inchikey": "FMXFZNGITFNSAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17O3PS2/c1-4-9-11(8,10-5-2)13-7-12-6-3/h4-7H2,1-3H3", "smiles": "CCOP(=O)(OCC)SCSCC"}, {"compound_id": 3195790, "pref_name": "3-(2-CARBOXYETHYL)-2,5-DIMETHYLBENZOXAZOLIUM BROMIDE", "inchikey": "MCXMTZZEGBGKGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13NO3.BrH/c1-8-3-4-11-10(7-8)13(9(2)16-11)6-5-12(14)15;/h3-4,7H,5-6H2,1-2H3;1H", "smiles": "[Br-].O=C(O)CC[N+]=1C=2C=C(C=CC2OC1C)C"}, {"compound_id": 2124723, "pref_name": "NALIDIXIC ACID", "inchikey": "MHWLWQUZZRMNGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)", "smiles": "CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21"}, {"compound_id": 3429097, "pref_name": "5,6-DIMETHOXY-2-(3-(1-(PYRROLIDIN-1-YL)ETHYL)PHENOXY)-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "JJRNYZDOVACYLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO4/c1-15(24-9-4-5-10-24)16-7-6-8-18(11-16)28-22-13-17-12-20(26-2)21(27-3)14-19(17)23(22)25/h6-8,11-12,14-15,22H,4-5,9-10,13H2,1-3H3", "smiles": "COc1cc2CC(Oc3cccc(c3)C(C)N4CCCC4)C(=O)c2cc1OC"}, {"compound_id": 3227399, "pref_name": "4-METHOXYBENZILIDINE-4'-BUTYLANILINE", "inchikey": "FEIWNULTQYHCDN-XMHGGMMESA-N", "inchi": "InChI=1S/C18H21NO/c1-3-4-5-15-6-10-17(11-7-15)19-14-16-8-12-18(20-2)13-9-16/h6-14H,3-5H2,1-2H3/b19-14+", "smiles": "CCCCc1ccc(cc1)N=Cc1ccc(OC)cc1"}, {"compound_id": 3448492, "pref_name": "(E/Z)-(4-CHLOROPHENYL)(3-((4-(TRIFLUOROMETHYL)PHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "KRGWLSZROYJMDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClF3NO2/c1-28-27-21(16-5-9-19(23)10-6-16)17-4-2-3-15(13-17)14-29-20-11-7-18(8-12-20)22(24,25)26/h2-13H,14H2,1H3", "smiles": "CO\\N=C(/c1ccc(Cl)cc1)\\c2cccc(COc3ccc(cc3)C(F)(F)F)c2"}, {"compound_id": 3452389, "pref_name": "3BETA-ACETOXYCHOLEST-6-ONE CYCLOHEXYL THIOSEMICARBAZONE", "inchikey": "UBFJPGYDLWMCCQ-QNYGLZOESA-N", "inchi": "InChI=1S/C36H61N3O2S/c1-23(2)11-10-12-24(3)29-15-16-30-28-22-33(38-39-34(42)37-26-13-8-7-9-14-26)32-21-27(41-25(4)40)17-19-36(32,6)31(28)18-20-35(29,30)5/h23-24,26-32H,7-22H2,1-6H3,(H2,37,39,42)/b38-33+/t24-,27+,28+,29-,30+,31+,32?,35-,36-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C\\C(=N/NC(=S)NC4CCCCC4)\\C5C[C@H](CC[C@]5(C)[C@H]3CC[C@]12C)OC(=O)C"}, {"compound_id": 3227765, "pref_name": "2-METHYLNAPHTHALENE", "inchikey": "QIMMUPPBPVKWKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3", "smiles": "Cc1ccc2ccccc2c1"}, {"compound_id": 3440385, "pref_name": "ALUMINIUM TRIS[O-ETHYLPHOSPHONATE]", "inchikey": "ZKZMJOFIHHZSRW-UHFFFAOYSA-K", "inchi": "InChI=1S/3C2H7O3P.Al/c3*1-2-5-6(3)4;/h3*6H,2H2,1H3,(H,3,4);/q;;;+3/p-3", "smiles": "[Al+3].CCOP(=O)[O-].CCOP(=O)[O-].CCOP(=O)[O-]"}, {"compound_id": 3195565, "pref_name": "5-METHYL-3-HEPTANONE", "inchikey": "PSBKJPTZCVYXSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3", "smiles": "CCC(C)CC(=O)CC"}, {"compound_id": 3454303, "pref_name": "RAC-6-(2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID", "inchikey": "XLSSQNJMENVFNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2O3/c12-8(13)5-3-1-2-4-7-6-10-9(14)11-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)", "smiles": "OC(=O)CCCCCC1CNC(=O)N1"}, {"compound_id": 3226282, "pref_name": "L-2-HYDROXY-4-METHYLVALERIC ACID", "inchikey": "LVRFTAZAXQPQHI-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1", "smiles": "CC(C)C[C@H](O)C(O)=O;[Na+].CC(C)C[C@H](O)C([O-])=O"}, {"compound_id": 3204930, "pref_name": "2-METHYL-1,4-DIOXASPIRO[4.11]HEXADECANE", "inchikey": "HDCUPDJOTUNHOM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-14-13-16-15(17-14)11-9-7-5-3-2-4-6-8-10-12-15/h14H,2-13H2,1H3", "smiles": "O1CC(OC12CCCCCCCCCCC2)C"}, {"compound_id": 3436095, "pref_name": "(R)-11-AMINO-3,3-DIMETHYL-12-(4-NITROPHENYL)-2,3,4,7,8,9,10,12-OCTAHYDRO-1H-CHROMENO[2,3-B]QUINOLIN-1-ONE", "inchikey": "QHUDWVLMDWSXMB-IBGZPJMESA-N", "inchi": "InChI=1S/C24H25N3O4/c1-24(2)11-17(28)20-18(12-24)31-23-21(22(25)15-5-3-4-6-16(15)26-23)19(20)13-7-9-14(10-8-13)27(29)30/h7-10,19H,3-6,11-12H2,1-2H3,(H2,25,26)/t19-/m0/s1", "smiles": "CC1(C)CC(=O)C2=C(C1)Oc3nc4CCCCc4c(N)c3[C@H]2c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3429552, "pref_name": "N,5-DIPHENYL-1,3,4-THIADIAZOL-2-AMINE ", "inchikey": "OBDULOLVDJHSJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3S/c1-3-7-11(8-4-1)13-16-17-14(18-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,17)", "smiles": "N(c1ccccc1)c2nnc(s2)c3ccccc3"}, {"compound_id": 3252850, "pref_name": "3-(METHYLTHIO)PROPYL ISOBUTYRATE", "inchikey": "YFCYHIADGINCCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2S/c1-7(2)8(9)10-5-4-6-11-3/h7H,4-6H2,1-3H3", "smiles": "CSCCCOC(=O)C(C)C"}, {"compound_id": 3224455, "pref_name": "METHASTERONE", "inchikey": "QCWCXSMWLJFBNM-FOVYBZIDSA-N", "inchi": "InChI=1S/C21H34O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h13-17,23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,19+,20+,21+/m1/s1", "smiles": "CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=O)C"}, {"compound_id": 3251400, "pref_name": "POLYTUFTSIN", "inchikey": "IESDGNYHXIOKRW-YXMSTPNBSA-N", "inchi": "InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1", "smiles": "C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O"}, {"compound_id": 3235166, "pref_name": "1,1'-(3,6,9,12-TETRAAZATETRADECANE-1,14-DIYL)BIS[2-AMINO-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE", "inchikey": "UVNLGFOAKXHMDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32N10O2/c17-15-23-13(27)11-25(15)9-7-21-5-3-19-1-2-20-4-6-22-8-10-26-12-14(28)24-16(26)18/h19-22H,1-12H2,(H2,17,23,27)(H2,18,24,28)", "smiles": "NC1=NC(=O)CN1CCNCCNCCNCCNCCN2CC(=O)N=C2N"}, {"compound_id": 3216752, "pref_name": "BUTANIXIN", "inchikey": "SRMOCDKEEPISNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O2/c1-2-3-6-12-7-4-8-13(11-12)18-15-14(16(19)20)9-5-10-17-15/h4-5,7-11H,2-3,6H2,1H3,(H,17,18)(H,19,20)", "smiles": "CCCCc1cccc(Nc2ncccc2C(O)=O)c1"}, {"compound_id": 3198215, "pref_name": "1-(CYCLOHEXYLOXY)ACETONE", "inchikey": "KCGWOYRFTUEYHC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-8(10)7-11-9-5-3-2-4-6-9/h9H,2-7H2,1H3", "smiles": "O=C(C)COC1CCCCC1"}, {"compound_id": 3248731, "pref_name": "(2-CARBOXYETHYL)-3-((PERFLUOROOCTYL)-2-HYDROXYPROPYL)AMINOPROPYLDIMETHYLAMMONIUM HYDROXIDE", "inchikey": "IYAILADQVOJMHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23F17N2O3/c1-38(2,7-4-11(40)41)6-3-5-37-9-10(39)8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h10,37,39H,3-9H2,1-2H3/p+1", "smiles": "C[N+](C)(CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC([O-])=O"}, {"compound_id": 3214575, "pref_name": "1-((9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO)-5-((7-OXO-7HBENZ(DE)-3-ANTHRYL)AMINO)ANTHRAQUINONE", "inchikey": "FBOXESQFFWYKPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H24N2O5/c48-41-25-10-2-1-9-23(25)24-21-22-33(28-13-5-14-29(41)37(24)28)46-34-18-7-16-31-39(34)44(51)32-17-8-20-36(40(32)45(31)52)47-35-19-6-15-30-38(35)43(50)27-12-4-3-11-26(27)42(30)49/h1-22,46-47H", "smiles": "O=C1c2ccccc2c2c3c1cccc3c(Nc1cccc3c1C(=O)c1c(C3=O)c(Nc3cccc4c3C(=O)c3ccccc3C4=O)ccc1)cc2"}, {"compound_id": 3444845, "pref_name": "4-(4-(HEXYLOXY)PHENYL)-3-PENTYL-4H-1,2,4-TRIAZOLE", "inchikey": "BONXZCTZYZPUCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N3O/c1-3-5-7-9-15-23-18-13-11-17(12-14-18)22-16-20-21-19(22)10-8-6-4-2/h11-14,16H,3-10,15H2,1-2H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2CCCCC"}, {"compound_id": 3451051, "pref_name": "(1R,2R,6S,7S,9S,10S,11S,12R,13R,15R)-15-[(CARBAMOYLAMINO)AMINO]-2,6,9,11,13-PENTAHYDROXY-7,10-DIMETHYL-3-METHYLIDENE-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "PNTJJPURTIFPNQ-JSJSOBDWSA-N", "inchi": "InChI=1S/C26H36N4O10/c1-12(2)23(36)17(38-16(32)14-7-6-10-28-14)25(37)19(4)11-22(35)20(23,5)26(40-25,30-29-18(27)33)24(39-22)15(31)13(3)8-9-21(19,24)34/h6-7,10,12,15,17,28,30-31,34-37H,3,8-9,11H2,1-2,4-5H3,(H3,27,29,33)/t15-,17-,19+,20+,21+,22+,23-,24-,25+,26-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(O)O[C@]4(NNC(=O)N)[C@@]1(C)[C@]5(O)C[C@@]3(C)[C@@]6(O)CCC(=C)[C@@H](O)[C@]46O5"}, {"compound_id": 3237330, "pref_name": "1-CYCLOPENTENE-1-ACETIC ACID", "inchikey": "QOGMZIQMZUXOKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c8-7(9)5-6-3-1-2-4-6/h3H,1-2,4-5H2,(H,8,9)", "smiles": "OC(=O)CC1=CCCC1"}, {"compound_id": 3215729, "pref_name": "1-(4-METHYLPHENYL)CYCLOHEXANECARBONITRILE", "inchikey": "JFUXEEYLCATFIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N/c1-12-5-7-13(8-6-12)14(11-15)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3", "smiles": "Cc1ccc(cc1)C1(CCCCC1)C#N"}, {"compound_id": 3237708, "pref_name": "5-[(5-CHLORO-2-FLUORO-6-METHYL-4-PYRIMIDINYL)AMINO]-4-HYDROXY-3-[(2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, SODIUM SALT", "inchikey": "KSZOXQABHMHVSN-BYYHNAKLSA-N", "inchi": "InChI=1S/C21H15ClFN5O10S3/c1-9-17(22)20(26-21(23)24-9)25-13-8-11(39(30,31)32)6-10-7-15(41(36,37)38)18(19(29)16(10)13)28-27-12-4-2-3-5-14(12)40(33,34)35/h2-8,18H,1H3,(H,24,25,26)(H,30,31,32)(H,33,34,35)(H,36,37,38)/b28-27+", "smiles": "[Na+].[Na+].[Na+].Cc1nc(F)nc(Nc2cc(cc3C=C(C(=N/Nc4ccccc4[S]([O-])(=O)=O)C(=O)c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c1Cl"}, {"compound_id": 3227251, "pref_name": "METIAPINE", "inchikey": "IOEPXYJOHIZYGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3", "smiles": "CN1CCN(CC1)C2=Nc3ccccc3Sc4ccc(C)cc24"}, {"compound_id": 3122918, "pref_name": "VIPOGLANSTAT", "inchikey": "PFORUFFGGNOLPJ-QAQDUYKDSA-N", "inchi": "InChI=1S/C30H34Cl2F5N5O3/c1-29(2,3)27(44)38-13-15-5-10-19(31)25(24(15)32)41-28-40-20-11-18(22(45-14-23(33)34)12-21(20)42(28)4)26(43)39-17-8-6-16(7-9-17)30(35,36)37/h5,10-12,16-17,23H,6-9,13-14H2,1-4H3,(H,38,44)(H,39,43)(H,40,41)/t16-,17-", "smiles": "Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)N[C@H]3CC[C@H](C(F)(F)F)CC3)c(OCC(F)F)cc21"}, {"compound_id": 2124890, "pref_name": "PARAMETHADIONE", "inchikey": "VQASKUSHBVDKGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3", "smiles": "CCC1(C)OC(=O)N(C)C1=O"}, {"compound_id": 3206489, "pref_name": "INDOLE", "inchikey": "SIKJAQJRHWYJAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H", "smiles": "N1C=CC2=CC=CC=C12"}, {"compound_id": 2321172, "pref_name": "NICOFURANOSE", "inchikey": "FUWFSXZKBMCSKF-ZASNTINBSA-N", "inchi": "InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25+,30-/m1/s1", "smiles": "O=C(OC[C@H]1O[C@](O)(COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H]1OC(=O)c1cccnc1)c1cccnc1"}, {"compound_id": 3256175, "pref_name": "2-PROPENOIC ACID, 2-[ETHYL[(UNDECAFLUOROPENTYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "ZCIQIKYETQVARM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12F11NO4S/c1-3-7(25)28-6-5-24(4-2)29(26,27)12(22,23)10(17,18)8(13,14)9(15,16)11(19,20)21/h3H,1,4-6H2,2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C=C)C"}, {"compound_id": 3225970, "pref_name": "NONYL ISOVALERATE", "inchikey": "JHKZVDVMXZGMOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3", "smiles": "CCCCCCCCCOC(=O)CC(C)C"}, {"compound_id": 3228773, "pref_name": "2,2'-DITHIOBISBENZOTHIAZOLE", "inchikey": "AFZSMODLJJCVPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H", "smiles": "S(Sc1nc2ccccc2s1)c1nc2ccccc2s1"}, {"compound_id": 3438029, "pref_name": "4-(3,5-DIFLUOROPHENYL)-2-(3,5-DIMETHOXYBENZYLTHIO)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "NSVXXTNNAKCGPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F2N3O3S/c1-27-15-3-11(4-16(8-15)28-2)10-29-20-24-18(17(9-23)19(26)25-20)12-5-13(21)7-14(22)6-12/h3-8H,10H2,1-2H3,(H,24,25,26)", "smiles": "COc1cc(CSC2=NC(=C(C#N)C(=O)N2)c3cc(F)cc(F)c3)cc(OC)c1"}, {"compound_id": 3449029, "pref_name": "3-((2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)-1-(3,3-DIPHENYLALLYL)PIPERIDIN-2-ONE", "inchikey": "NPSJCHIANUEBJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29NO4/c31-28(23-13-14-26-27(20-23)34-19-18-33-26)25-12-7-16-30(29(25)32)17-15-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-15,20,25,28,31H,7,12,16-19H2", "smiles": "OC(C1CCCN(CC=C(c2ccccc2)c3ccccc3)C1=O)c4ccc5OCCOc5c4"}, {"compound_id": 3219489, "pref_name": "N-[4-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-FLUOROPHENYL UREA", "inchikey": "LKTWHTFYRKMCRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClF4N2O2/c15-9-5-7(14(17,18)19)1-4-12(9)23-8-2-3-11(10(16)6-8)21-13(20)22/h1-6H,(H3,20,21,22)", "smiles": "Clc2cc(ccc2Oc1ccc(NC(N)=O)c(F)c1)C(F)(F)F"}, {"compound_id": 3442260, "pref_name": "1-ETHYL-5-METHOXYIMINO-2,4-DIOXOIMIDAZOLIDINE", "inchikey": "IWOKFBNWXNLMMA-YWEYNIOJSA-N", "inchi": "InChI=1S/C6H9N3O3/c1-3-9-4(8-12-2)5(10)7-6(9)11/h3H2,1-2H3,(H,7,10,11)/b8-4-", "smiles": "CCN1C(=O)NC(=O)/C/1=N/OC"}, {"compound_id": 3429744, "pref_name": "PHENYLGLYOXAL", "inchikey": "OJUGVDODNPJEEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H", "smiles": "O=CC(=O)c1ccccc1"}, {"compound_id": 3235918, "pref_name": "2,3-DIHYDRO-2-PHENYL-4-BENZOPYRONE (2,3-DIHYDRO-2-PHENYL-4H-1-BENZOPYRAN-4-YLIDENE)HYDRAZONE", "inchikey": "YRRHIUDRTJZIPK-UHFFFAOYSA-N", "inchi": "InChI=1/C30H24N2O2/c1-3-11-21(12-4-1)29-19-25(23-15-7-9-17-27(23)33-29)31-32-26-20-30(22-13-5-2-6-14-22)34-28-18-10-8-16-24(26)28/h1-18,29-30H,19-20H2", "smiles": "N(N=C1C=2C=CC=CC2OC(C=3C=CC=CC3)C1)=C4C=5C=CC=CC5OC(C=6C=CC=CC6)C4"}, {"compound_id": 2323819, "pref_name": "MONEPANTEL", "inchikey": "WTERNLDOAPYGJD-SFHVURJKSA-N", "inchi": "InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)/t18-/m0/s1", "smiles": "C[C@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1"}, {"compound_id": 3255380, "pref_name": "2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1-METHANOL", "inchikey": "WFBRXMMODZGJPF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,9,11H,4,6-7H2,1-3H3", "smiles": "OCC1C(=CCCC1(C)C)C"}, {"compound_id": 3200754, "pref_name": "2,3-DIHYDROXYBUTANEDIOIC ACID", "inchikey": "FEWJPZIEWOKRBE-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "OC(C(O)C(=O)O)C(=O)O"}, {"compound_id": 3213540, "pref_name": "P-TOLYL METHACRYLATE", "inchikey": "AOUAMFARIYTDLK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3", "smiles": "O=C(OC1=CC=C(C=C1)C)C(=C)C"}, {"compound_id": 2324759, "pref_name": "ONAMETOSTAT", "inchikey": "DBSMLQTUDJVICQ-CJODITQLSA-N", "inchi": "InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1", "smiles": "Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br"}, {"compound_id": 3448915, "pref_name": "N-{5-[2-(1-PIPERIDINESULFAMOYL)-4,5-DIMETHOXY-BENZYL]-1,3,4-THIADIAZOL-2-YL}-N-(P-NITROLPHENYL)AMINE", "inchikey": "WNZQKOGPKJIWDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N5O6S2/c1-32-18-12-15(20(14-19(18)33-2)35(30,31)26-10-4-3-5-11-26)13-21-24-25-22(34-21)23-16-6-8-17(9-7-16)27(28)29/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,23,25)", "smiles": "COc1cc(Cc2nnc(Nc3ccc(cc3)[N+](=O)[O-])s2)c(cc1OC)S(=O)(=O)N4CCCCC4"}, {"compound_id": 3446521, "pref_name": "PENTANE-1,5-DI-(2-ETHYLHEXANOATE)", "inchikey": "MIHJLQYRGDYEEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O4/c1-5-12-16(7-3)18(20)22-14-10-9-11-15-23-19(21)17(8-4)13-6-2/h16-17H,5-15H2,1-4H3", "smiles": "CCCC(CC)C(=O)OCCCCCOC(=O)C(CC)CCC"}, {"compound_id": 3223231, "pref_name": "SODIUM P-[(2,4-DIAMINOPHENYL)AZO]BENZENESULPHONATE", "inchikey": "UMTLYUSRNLIFQI-UHFFFAOYSA-M", "inchi": "InChI=1/C12H12N4O3S.Na/c13-8-1-6-12(11(14)7-8)16-15-9-2-4-10(5-3-9)20(17,18)19;/h1-7H,13-14H2,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1"}, {"compound_id": 3449794, "pref_name": "O-ETHYL-N-(3-(4-ISOBUTYLPHENOXY)PROPYL)HYDROXYLAMINE", "inchikey": "UFOAKOVSRNEJBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO2/c1-4-18-16-10-5-11-17-15-8-6-14(7-9-15)12-13(2)3/h6-9,13,16H,4-5,10-12H2,1-3H3", "smiles": "CCONCCCOc1ccc(CC(C)C)cc1"}, {"compound_id": 3252305, "pref_name": "N-(4-CHLOROPHENYL)-N'-HYDROXYUREA", "inchikey": "BVMOJUSYEYRSRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O2/c8-5-1-3-6(4-2-5)9-7(11)10-12/h1-4,12H,(H2,9,10,11)", "smiles": "ONC(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 2324017, "pref_name": "LANICEMINE", "inchikey": "FWUQWDCOOWEXRY-ZDUSSCGKSA-N", "inchi": "InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/t13-/m0/s1", "smiles": "N[C@@H](Cc1ccccn1)c1ccccc1"}, {"compound_id": 3249392, "pref_name": "2,5-DICHLORO-4-(1,1,2,3,3,3-HEXAFLUOROPROPOXY)ANILINE", "inchikey": "PIANCHDAVNRLDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Cl2F6NO/c10-3-2-6(4(11)1-5(3)18)19-9(16,17)7(12)8(13,14)15/h1-2,7H,18H2", "smiles": "NC1=CC(Cl)=C(OC(F)(F)C(F)C(F)(F)F)C=C1Cl"}, {"compound_id": 3199194, "pref_name": "2H-1,5-BENZODIOXEPIN-3(4H)-ONE, 7-(1,1-DIMETHYLETHYL)-", "inchikey": "VFQHMVHBTUURKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c1-13(2,3)9-4-5-11-12(6-9)16-8-10(14)7-15-11/h4-6H,7-8H2,1-3H3", "smiles": "CC(C)(C)c1ccc2OCC(=O)COc2c1"}, {"compound_id": 3203029, "pref_name": "2-((4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO)-2-METHYLPROPIONONITRILE", "inchikey": "ULLANAVHNCIQLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl2N5/c1-7(2,3-10)14-6-12-4(8)11-5(9)13-6/h1-2H3,(H,11,12,13,14)", "smiles": "CC(C)(Nc1nc(Cl)nc(Cl)n1)C#N"}, {"compound_id": 2321239, "pref_name": "METHYLPYRROLIDONE", "inchikey": "SECXISVLQFMRJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3", "smiles": "CN1CCCC1=O"}, {"compound_id": 3207486, "pref_name": "NITROACETIC ACID METHYL ESTER", "inchikey": "ALBSWLMUHHZLLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO4/c1-8-3(5)2-4(6)7/h2H2,1H3", "smiles": "COC(=O)C[N+](=O)[O-]"}, {"compound_id": 3240552, "pref_name": "2-(METHYLSULFANYL)-3-NITROPYRAZOLO[1,5-A]PYRIDINE", "inchikey": "DBOKFPYOOZIULN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O2S/c1-14-8-7(11(12)13)6-4-2-3-5-10(6)9-8/h2-5H,1H3", "smiles": "CSc1nn2ccccc2c1[N+]([O-])=O"}, {"compound_id": 3207535, "pref_name": "3-MERCAPTOHEPTAN-4-ONE", "inchikey": "FUMNWNPDMTVHCC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14OS/c1-3-5-6(8)7(9)4-2/h7,9H,3-5H2,1-2H3", "smiles": "O=C(CCC)C(S)CC"}, {"compound_id": 3254973, "pref_name": "DIMETHYL CINNAMYLIDENEMALONATE", "inchikey": "QKATZXQTAXGSBB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O4/c1-17-13(15)12(14(16)18-2)10-6-9-11-7-4-3-5-8-11/h3-10H,1-2H3", "smiles": "O=C(OC)C(=CC=CC=1C=CC=CC1)C(=O)OC"}, {"compound_id": 3450794, "pref_name": "1-(4-CHLORO-2-FLUORO-5-ISOPROPOXYPHENYL)-3,4,5-TRIMETHYL-1H-PYRAZOLE", "inchikey": "TZFYSAOKOYAASI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClFN2O/c1-8(2)20-15-7-14(13(17)6-12(15)16)19-11(5)9(3)10(4)18-19/h6-8H,1-5H3", "smiles": "CC(C)Oc1cc(c(F)cc1Cl)n2nc(C)c(C)c2C"}, {"compound_id": 3246326, "pref_name": "ACETONE THIOSEMICARBAZIDE", "inchikey": "FQUDPIIGGVBZEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)", "smiles": "CC(=NNC(=S)N)C"}, {"compound_id": 3248626, "pref_name": "METHYL (2E,6E)-(\u00b1)-9-(3,3-DIMETHYLOXIRANYL)-3,7-DIMETHYLNONA-2,6-DIENOATE", "inchikey": "QVJMXSGZTCGLHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3", "smiles": "O=C(OC)C=C(C)CCC=C(C)CCC1OC1(C)C"}, {"compound_id": 3249313, "pref_name": "1-AMINO-4-[2-METHYL-5-(4-METHYLPHENYLSULFONYLAMINO)PHENYLAMINO]ANTHRAQUINONE-2-SULFONIC ACID", "inchikey": "IIASHFJAQFNMCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23N3O7S2/c1-15-7-11-18(12-8-15)39(34,35)31-17-10-9-16(2)21(13-17)30-22-14-23(40(36,37)38)26(29)25-24(22)27(32)19-5-3-4-6-20(19)28(25)33/h3-14,30-31H,29H2,1-2H3,(H,36,37,38)", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1ccc(C)c(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(O)(=O)=O)c1"}, {"compound_id": 3228760, "pref_name": "N,N,N-TRIACETYLCHITOTRIOSE", "inchikey": "LRDDKCYRFNJZBX-WHFMPQCRSA-N", "inchi": "InChI=1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-/m0/s1", "smiles": "CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO"}, {"compound_id": 3245326, "pref_name": "7-(DIMETHOXYMETHYL)OCTAHYDRO-1,1-DIMETHYLNAPHTHALENE", "inchikey": "PUMUZYGDXAOFJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O2/c1-15(2)9-5-6-11-7-8-12(10-13(11)15)14(16-3)17-4/h12,14H,5-10H2,1-4H3", "smiles": "COC(OC)C1CCC2=C(C1)C(C)(C)CCC2"}, {"compound_id": 3221866, "pref_name": "ALETAMINE", "inchikey": "WQKXQJYCZMWOSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9,12H2", "smiles": "C=CCC(CC1=CC=CC=C1)N"}, {"compound_id": 3233445, "pref_name": "N,N-DIETHYL-4-[(4-ETHOXYPHENYL)AZO]ANILINE", "inchikey": "AYKNBEUSHQHYSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O/c1-4-21(5-2)17-11-7-15(8-12-17)19-20-16-9-13-18(14-10-16)22-6-3/h7-14H,4-6H2,1-3H3/b20-19+", "smiles": "CCOc1ccc(cc1)N=Nc1ccc(cc1)N(CC)CC"}, {"compound_id": 3210437, "pref_name": "4-NITROACETOPHENONE", "inchikey": "YQYGPGKTNQNXMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3", "smiles": "CC(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3447376, "pref_name": "(+/-)-1ALPHA-(3-FURYL)-4ALPHA,7A ALPHA-DIMETHYL-3BETA,3A BETA-EPOXY-OCTAHYDRO-INDAN-2-ONE", "inchikey": "XIVJRKHWYOXSOV-JIQWVAHOSA-N", "inchi": "InChI=1S/C15H18O3/c1-9-4-3-6-14(2)11(10-5-7-17-8-10)12(16)13-15(9,14)18-13/h5,7-9,11,13H,3-4,6H2,1-2H3/t9-,11-,13-,14+,15-/m1/s1", "smiles": "C[C@@H]1CCC[C@@]2(C)[C@@H](C(=O)[C@H]3O[C@@]123)c4cocc4"}, {"compound_id": 3231458, "pref_name": "(8A,9R)-10,11-DIHYDRO-6'-[(6-METHYLHEPTYL)OXY]CINCHONAN-9-OL", "inchikey": "DIOGDSVVUWNLHM-LKSLQULUSA-N", "inchi": "InChI=1/C27H40N2O2/c1-4-20-18-29-14-12-21(20)16-26(29)27(30)23-11-13-28-25-10-9-22(17-24(23)25)31-15-7-5-6-8-19(2)3/h9-11,13,17,19-21,26-27,30H,4-8,12,14-16,18H2,1-3H3", "smiles": "OC(C=1C=CN=C2C=CC(OCCCCCC(C)C)=CC21)C3N4CCC(C3)C(C4)CC"}, {"compound_id": 3202614, "pref_name": "ALLIIN", "inchikey": "XUHLIQGRKRUKPH-DYEAUMGKSA-N", "inchi": "InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1", "smiles": "C=CC[S@](=O)C[C@@H](C(=O)O)N"}, {"compound_id": 3447241, "pref_name": "SIDOL", "inchikey": "FNEXYKFLYBHKOC-JHMJXZSVSA-N", "inchi": 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{"compound_id": 3440298, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-((TETRAHYDROFURAN-3-YL)METHYLAMINO)PENT-2-ENOATE", "inchikey": "PXLSRVXFBVBEAS-YPKPFQOOSA-N", "inchi": "InChI=1S/C15H24N2O4/c1-3-14(17-10-12-5-6-20-11-12)13(9-16)15(18)21-8-7-19-4-2/h12,17H,3-8,10-11H2,1-2H3/b14-13-", "smiles": "CCOCCOC(=O)\\C(=C(\\CC)/NCC1CCOC1)\\C#N"}, {"compound_id": 3429429, "pref_name": "SID524094 ", "inchikey": "FTVKANYOVYWVHC-RQZCQDPDSA-N", "inchi": "InChI=1S/C13H11N5O/c1-9(12-14-7-4-8-15-12)17-18-13-16-10-5-2-3-6-11(10)19-13/h2-8H,1H3,(H,16,18)/b17-9+", "smiles": "C\\C(=N/Nc1oc2ccccc2n1)\\c3ncccn3"}, {"compound_id": 3257288, "pref_name": "ETHANAMINE, N-ETHYL-, TITANIUM(4+) SALT", "inchikey": "VJDVOZLYDLHLSM-UHFFFAOYSA-N", "inchi": "InChI=1S/4C4H10N.Ti/c4*1-3-5-4-2;/h4*3-4H2,1-2H3;/q4*-1;+4", "smiles": "CCN(CC)[Ti](N(CC)CC)(N(CC)CC)N(CC)CC"}, {"compound_id": 3219857, "pref_name": "METHYL 3-METHYLISOXAZOLE-5-CARBOXYLATE", "inchikey": "MBRNUSBFRMCWIZ-UHFFFAOYSA-N", "inchi": 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"pref_name": "DELEOBUVIR SODIUM", "inchikey": "YJADTGFGJMFOLM-KJEVSKRMSA-M", "inchi": "InChI=1S/C34H33BrN6O3.Na/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2;/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43);/q;+1/p-1/b13-9+;", "smiles": "Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)[O-])cc21.[Na+]"}, {"compound_id": 3250693, "pref_name": "METHYL 2-BUTYL-4-METHYL-3-OXOCYCLOPENTANEACETATE", "inchikey": "MSBRSFQZKZOPDR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O3/c1-4-5-6-11-10(8-12(14)16-3)7-9(2)13(11)15/h9-11H,4-8H2,1-3H3", "smiles": "O=C(OC)CC1CC(C(=O)C1CCCC)C"}, {"compound_id": 3454018, "pref_name": "(R)-4-((R)-1-METHOXY-1-OXOPROPAN-2-YLOXY)PHENYL 2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "FFBZYHJVMAQCRJ-HUUCEWRRSA-N", "inchi": "InChI=1S/C24H21Cl2NO7/c1-14(23(28)30-3)31-17-6-10-20(11-7-17)34-24(29)15(2)32-18-4-8-19(9-5-18)33-22-21(26)12-16(25)13-27-22/h4-15H,1-3H3/t14-,15-/m1/s1", "smiles": "COC(=O)[C@@H](C)Oc1ccc(OC(=O)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)cc1"}, {"compound_id": 3442538, "pref_name": "1-METHYL-1-[3-PHENYL-3-(4-TRIFLUOROMETHYL-PHENOXY)-PROPYL]-3-P-TOLYL-THIOUREA", "inchikey": "JRCVVHIMSBSOAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25F3N2OS/c1-18-8-12-21(13-9-18)29-24(32)30(2)17-16-23(19-6-4-3-5-7-19)31-22-14-10-20(11-15-22)25(26,27)28/h3-15,23H,16-17H2,1-2H3,(H,29,32)", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)C(=S)Nc3ccc(C)cc3"}, {"compound_id": 3240277, "pref_name": "ETHANAMINE, 2-METHOXY-N-(2-METHOXYETHYL)-", "inchikey": "IBZKBSXREAQDTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO2/c1-8-5-3-7-4-6-9-2/h7H,3-6H2,1-2H3", "smiles": "COCCNCCOC"}, {"compound_id": 3438893, "pref_name": "2-(2-P-TOLYL-2,3-DIHYDROBENZO[B][1,4]THIAZEPIN-4-YL)PHENOL", "inchikey": "JCASSNKUSMVRLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NOS/c1-15-10-12-16(13-11-15)22-14-19(17-6-2-4-8-20(17)24)23-18-7-3-5-9-21(18)25-22/h2-13,22,24H,14H2,1H3", "smiles": "Cc1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4O"}, {"compound_id": 3220506, "pref_name": "CARBAMIC CHLORIDE, BIS(2-CHLOROETHYL)-", "inchikey": "JAHXVUPWHXMPLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Cl3NO/c6-1-3-9(4-2-7)5(8)10/h1-4H2", "smiles": "ClCCN(CCCl)C(=O)Cl"}, {"compound_id": 3246506, "pref_name": "((PERFLUORO-9-METHYLDECYL)METHYL)OXIRANE", "inchikey": "VUXJDZVQYBZCFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H5F23O/c15-4(16,1-3-2-38-3)6(18,19)8(22,23)10(26,27)12(30,31)11(28,29)9(24,25)7(20,21)5(17,13(32,33)34)14(35,36)37/h3H,1-2H2", "smiles": "C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1CO1"}, {"compound_id": 3220428, "pref_name": "METHYLSILYLIDYNE TRIS(2-ETHYLHEXANOATE)", "inchikey": "JOPQOJFZJSAFHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48O6Si/c1-8-14-17-20(11-4)23(26)29-32(7,30-24(27)21(12-5)18-15-9-2)31-25(28)22(13-6)19-16-10-3/h20-22H,8-19H2,1-7H3", "smiles": "CCCCC(CC)C(=O)O[Si](C)(OC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC"}, {"compound_id": 3450515, "pref_name": "(7-(4-CHLOROPHENYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOL-3-YL)METHANOL", "inchikey": "IBCYQSKOSLAJSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClNO3/c14-9-3-1-8(2-4-9)13-12-10(5-6-17-13)11(7-16)18-15-12/h1-4,13,16H,5-7H2", "smiles": "OCc1onc2C(OCCc12)c3ccc(Cl)cc3"}, {"compound_id": 3446906, "pref_name": "RS-TRANS-4-BROMO-N-(4-CHLOROBENZYL)-N-ISOBUTYLHEPT-2-ENAMIDE", "inchikey": "HYAOJIDNYBCYKE-DHZHZOJOSA-N", "inchi": "InChI=1S/C18H25BrClNO/c1-4-5-16(19)8-11-18(22)21(12-14(2)3)13-15-6-9-17(20)10-7-15/h6-11,14,16H,4-5,12-13H2,1-3H3/b11-8+", "smiles": "CCCC(Br)\\C=C\\C(=O)N(CC(C)C)Cc1ccc(Cl)cc1"}, {"compound_id": 3247407, "pref_name": "SODIUM 3-CHLORO-2-HYDROXYPROPYL SULPHATE", "inchikey": "FFBMXCWBMFBKED-UHFFFAOYSA-M", "inchi": "InChI=1/C3H7ClO5S.Na/c4-1-3(5)2-9-10(6,7)8;/h3,5H,1-2H2,(H,6,7,8);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OCC(O)CCl"}, {"compound_id": 3244744, "pref_name": "CARBONOTHIOYLBIS(IMINOMETHYLENE) BIS(DIETHYLDITHIOCARBAMATE)", "inchikey": "SPQBHESGHZSSMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26N4S5/c1-5-16(6-2)12(19)21-9-14-11(18)15-10-22-13(20)17(7-3)8-4/h5-10H2,1-4H3,(H2,14,15,18)", "smiles": "CCN(CC)C(=S)SCNC(=S)NCSC(=S)N(CC)CC"}, {"compound_id": 3244840, "pref_name": "3,3'-(ETHYLENEDIOXY)DIPROPIONONITRILE", "inchikey": "VTHRQKSLPFJQHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O2/c9-3-1-5-11-7-8-12-6-2-4-10/h1-2,5-8H2", "smiles": "N#CCCOCCOCCC#N"}, {"compound_id": 3228339, "pref_name": "CHLOROPRENE", "inchikey": "YACLQRRMGMJLJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2", "smiles": "ClC(=C)C=C"}, {"compound_id": 3436534, "pref_name": "2-(DIETHYLAMINO)-N-(3-MERCAPTO-5-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOL-4-YL)ACETAMIDE", "inchikey": "XZKIGIDVERBLSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N5O2S/c1-4-19(5-2)10-13(21)18-20-14(16-17-15(20)23)11-6-8-12(22-3)9-7-11/h6-9H,4-5,10H2,1-3H3,(H,17,23)(H,18,21)", "smiles": "CCN(CC)CC(=O)Nn1c(S)nnc1c2ccc(OC)cc2"}, {"compound_id": 3260304, "pref_name": "1-DECANESULFONYL CHLORIDE, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORO-", "inchikey": "BXLIWKCKMHDVHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4ClF17O2S/c11-31(29,30)2-1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h1-2H2", "smiles": "C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C[S](=O)(=O)Cl"}, {"compound_id": 3220386, "pref_name": "2-[2-(2-METHOXYMETHYLETHOXY)METHYLETHOXY]METHYLETHYL ACRYLATE", "inchikey": "ORIJKRXMXFORNS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O5/c1-3-13(14)18-12-6-11-17-10-5-9-16-8-4-7-15-2/h3H,1,4-12H2,2H3", "smiles": "O=C(OCCCOCCCOCCCOC)C=C"}, {"compound_id": 3222326, "pref_name": "CYSTATIN C, N-TERMINAL TETRAPEPTIDE", "inchikey": "WUUNPBLZLWVARQ-QAETUUGQSA-N", "inchi": 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"InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11+,12+,13-,15-/m0/s1", "smiles": "CC1(C)CCC[C@]2(C)[C@H](CO)[C@@H]3CC[C@@H]2[C@@H]13"}, {"compound_id": 3446128, "pref_name": "(E)-3-(4-METHOXYPHENYL)-1-(4-MORPHOLINOPHENYL)PROP-2-EN-1-ONE ", "inchikey": "QUDZMCAYLAXZNA-NYYWCZLTSA-N", "inchi": "InChI=1S/C20H21NO3/c1-23-19-9-2-16(3-10-19)4-11-20(22)17-5-7-18(8-6-17)21-12-14-24-15-13-21/h2-11H,12-15H2,1H3/b11-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)N3CCOCC3)cc1"}, {"compound_id": 3253933, "pref_name": "(3AA,4\u00df,5\u00df,7\u00df,7AA)-OCTAHYDRO-4,7-METHANO-1H-INDENE-5-METHANOL", "inchikey": "HSPRVWPULGKMRC-ORMBPQIASA-N", "inchi": "InChI=1/C11H18O/c12-6-8-4-7-5-11(8)10-3-1-2-9(7)10/h7-12H,1-6H2", "smiles": "OC[C@@H]1C[C@@H]2C[C@H]1[C@H]3CCC[C@@H]23"}, {"compound_id": 2320507, "pref_name": "ADOPRAZINE", "inchikey": "IUVSEUFHPNITEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2", "smiles": "Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1"}, {"compound_id": 3218937, "pref_name": "2-[2-METHOXY-4-[[(3-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)HYDRAZONO]METHYL]PHENOXY]ETHYL METHACRYLATE", "inchikey": "RNPYQIUMSQHJTO-UHFFFAOYSA-N", "inchi": "InChI=1/C22H23N3O4S/c1-15(2)21(26)29-12-11-28-18-10-9-16(13-19(18)27-4)14-23-24-22-25(3)17-7-5-6-8-20(17)30-22/h5-10,13-14H,1,11-12H2,2-4H3", "smiles": "O=C(OCCOC1=CC=C(C=NN=C2SC=3C=CC=CC3N2C)C=C1OC)C(=C)C"}, {"compound_id": 3431169, "pref_name": "VITISIN A", "inchikey": "XAXVWWYPKOGXSY-DBHYGPPCSA-N", "inchi": "InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b3-1+/t49-,50+,51+,54+,55-,56-/m1/s1", "smiles": "Oc1ccc(cc1)[C@H]2Oc3cc(O)cc(\\C=C\\c4ccc(O)c(c4)[C@@H]5[C@@H](c6ccc(O)cc6)c7c(O)cc(O)cc7[C@@H]8[C@H](Oc9cc(O)cc5c89)c%10ccc(O)cc%10)c3[C@@H]2c%11cc(O)cc(O)c%11"}, {"compound_id": 3437604, "pref_name": "2-(1,3-DIOXOISOINDOLIN-2-YL)-N-ETHYLPROPANAMIDE", "inchikey": "NQWAWRBDHGMQAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3/c1-3-14-11(16)8(2)15-12(17)9-6-4-5-7-10(9)13(15)18/h4-8H,3H2,1-2H3,(H,14,16)", "smiles": "CCNC(=O)C(C)N1C(=O)c2ccccc2C1=O"}, {"compound_id": 3200396, "pref_name": "INTRAZOLE", "inchikey": "ZDHHGGFQZRPUSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClN5O/c18-13-7-5-11(6-8-13)17(24)23-10-12(9-16-19-21-22-20-16)14-3-1-2-4-15(14)23/h1-8,10H,9H2,(H,19,20,21,22)", "smiles": "Clc1ccc(cc1)C(=O)n2cc(Cc3n[nH]nn3)c4ccccc24"}, {"compound_id": 3223513, "pref_name": "CLODAZON", "inchikey": "VWXGRWMELBPMCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN3O/c1-20(2)11-6-12-21-16-10-9-14(19)13-17(16)22(18(21)23)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3", "smiles": "CN(C)CCCN1C(=O)N(c2ccccc2)c3cc(Cl)ccc13"}, {"compound_id": 3215031, "pref_name": "1H-INDOLE-3-PROPANOIC ACID", "inchikey": "GOLXRNDWAUTYKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)", "smiles": "OC(=O)CCc1c[nH]c2c1cccc2"}, {"compound_id": 3209585, "pref_name": "5-(BENZOYLAMINO)-N-(4-CHLOROPHENYL)-3-METHYL-4-ISOTHIAZOLECARBOXAMIDE", "inchikey": "ZPBLNADJHWHOEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)", "smiles": "Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3250198, "pref_name": "1-(N-ACETYLSULFANILYL)UREA", "inchikey": "XCSGUMXBOFCZJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3O4S/c1-6(13)11-7-2-4-8(5-3-7)17(15,16)12-9(10)14/h2-5H,1H3,(H,11,13)(H3,10,12,14)", "smiles": "CC(=O)Nc1ccc(cc1)[S](=O)(=O)NC(N)=O"}, {"compound_id": 3213630, "pref_name": "2-[2-(2-HYDROXYPROPOXY)PROPOXY]PROPAN-1-OL", "inchikey": "LCZVSXRMYJUNFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3", "smiles": "CC(O)COC(C)COC(C)CO"}, {"compound_id": 3443424, "pref_name": "3-(4-METHOXYPHENYL)-4H-INDENO[1,2-C][1,2]ISOXAZOL-4-ONE", "inchikey": "MHBRQEPRCCVEDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11NO3/c1-20-11-8-6-10(7-9-11)17-14-15(18-21-17)12-4-2-3-5-13(12)16(14)19/h2-9H,1H3", "smiles": "COc1ccc(cc1)c2onc3c4ccccc4C(=O)c23"}, {"compound_id": 3428798, "pref_name": "1-BUTYL-3-METHYL-5-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "QAWLNXULQSSEGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6O2/c1-4-5-14-30-21(22(16(2)27-30)24(31)32-3)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)23-25-28-29-26-23/h6-13H,4-5,14-15H2,1-3H3,(H,25,26,28,29)", "smiles": "CCCCn1nc(C)c(C(=O)OC)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3199349, "pref_name": "(1S,2S,3S,5R)-2,6,6-TRIMETHYLSPIRO[BICYCLO[3.1.1]HEPTANE-3,1'-CYCLOHEXANE]-2'-EN-4'-ONE", "inchikey": "YBDPZJGWLRHCHO-WJNVRWDZSA-N", "inchi": "InChI=1S/C15H22O/c1-10-13-8-11(14(13,2)3)9-15(10)6-4-12(16)5-7-15/h4,6,10-11,13H,5,7-9H2,1-3H3/t10-,11+,13-,15-/m0/s1", "smiles": "C[C@H]1[C@@H]2C[C@H](C[C@]11CCC(=O)C=C1)C2(C)C"}, {"compound_id": 3456184, "pref_name": "N-(5-CHLOROPYRIDIN-2-YL)-1-PHENYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "QEBAVEXZKWTLQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClF3N4O/c17-10-6-7-13(21-8-10)22-15(25)12-9-24(11-4-2-1-3-5-11)23-14(12)16(18,19)20/h1-9H,(H,21,22,25)", "smiles": "FC(F)(F)c1nn(cc1C(=O)Nc2ccc(Cl)cn2)c3ccccc3"}, {"compound_id": 3442123, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(4-IODOPHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZPEQKSSVNOBVPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrClIN4O/c16-13-8-12(15(23)20-10-5-3-9(18)4-6-10)22(21-13)14-11(17)2-1-7-19-14/h1-8H,(H,20,23)", "smiles": "Clc1cccnc1n2nc(Br)cc2C(=O)Nc3ccc(I)cc3"}, {"compound_id": 3234634, "pref_name": "2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-ONE", "inchikey": "NEWRXGDGZGIHIS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H7F3OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12/h1-7H", "smiles": "O=C1C=2C=CC=CC2SC3=CC=C(C=C13)C(F)(F)F"}, {"compound_id": 3256917, "pref_name": "3,4-DIMETHYLCYCLOHEXAN-1-OL", "inchikey": "ZBAXJUPCYVIBSP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-6-3-4-8(9)5-7(6)2/h6-9H,3-5H2,1-2H3", "smiles": "OC1CCC(C)C(C)C1"}, {"compound_id": 3242726, "pref_name": "N,N'-PENT-2-ENE-1,5-DIYLIDENEDIANILINE HYDROCHLORIDE", "inchikey": "OYTZUGLPJZKBKS-BHJCXNLNSA-N", "inchi": "InChI=1S/C17H16N2/c1-4-10-16(11-5-1)18-14-8-3-9-15-19-17-12-6-2-7-13-17/h1-8,10-15H,9H2/b8-3+,18-14?,19-15?", "smiles": "[H+].[Cl-].C(C=CC=Nc1ccccc1)C=Nc2ccccc2;[Cl].C(/C=C/C=Nc1ccccc1)C=Nc2ccccc2"}, {"compound_id": 3431666, "pref_name": "SID17507234 ", "inchikey": "FHOXCSDDMCCTPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N3O2/c17-16(18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)", "smiles": "[O-][N+](=O)c1ccc2[nH]c(nc2c1)c3ccccc3"}, {"compound_id": 3246404, "pref_name": "GLYCINE, N-(CARBOXYMETHYL)-N-(2-((CARBOXYMETHYL)AMINO)ETHYL)-", "inchikey": "OUDSFQBUEBFSPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)", "smiles": "OC(=O)CNCCN(CC(=O)O)CC(=O)O"}, {"compound_id": 3259870, "pref_name": "1,1'-(OXYBIS(PROPYLENEOXY))BIS(3-(PERFLUOROOCTYL)PROPAN-2-OL)", "inchikey": "NNSKOCZMIOWJNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24F34O5/c1-9(5-65-7-11(63)3-13(29,30)15(33,34)17(37,38)19(41,42)21(45,46)23(49,50)25(53,54)27(57,58)59)67-10(2)6-66-8-12(64)4-14(31,32)16(35,36)18(39,40)20(43,44)22(47,48)24(51,52)26(55,56)28(60,61)62/h9-12,63-64H,3-8H2,1-2H3", "smiles": "CC(COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3223921, "pref_name": "TRIBUTYLTIN(MONOCHLORACETAT)", "inchikey": "VULBAORKCQWGGB-UHFFFAOYSA-M", "inchi": "InChI=1S/3C4H9.C2H3ClO2.Sn/c3*1-3-4-2;3-1-2(4)5;/h3*1,3-4H2,2H3;1H2,(H,4,5);/q;;;;+1/p-1", "smiles": "CCCC[Sn](|[O]C(=O)CCl)(CCCC)CCCC"}, {"compound_id": 3215217, "pref_name": "2-NAPHTHYL LAURATE", "inchikey": "CIGGUBXZFFSTTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-15-22(23)24-21-17-16-19-13-11-12-14-20(19)18-21/h11-14,16-18H,2-10,15H2,1H3", "smiles": "CCCCCCCCCCCC(=O)Oc1ccc2ccccc2c1"}, {"compound_id": 3431004, "pref_name": "2,4-DIHYDROXY-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE ", "inchikey": "COVOPZQGJGUPEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H", "smiles": "OC1Oc2ccccc2N(O)C1=O"}, {"compound_id": 3243076, "pref_name": "(HEPTAFLUOROBUTANOYL)PIVALOYLMETHANE", "inchikey": "SQNZLBOJCWQLGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11F7O2/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17/h4H2,1-3H3", "smiles": "CC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3238088, "pref_name": "5H-DICYCLOPROPA[6,7:15,16]CYCLOPENTA[A]PHENANTHRENE-3,5,17-TRIOL, OCTADECAHYDRO-17-(3-HYDROXYPROPYL)-10,13-DIMETHYL-, (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S,17S)-", "inchikey": "ZDMZCRYKODGNBZ-FQKVVJEISA-N", "inchi": "InChI=1S/C24H38O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1[C@@]2(O)CCCO"}, {"compound_id": 3446580, "pref_name": "3-BROMO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "SAOXPNKDQWHMJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4BrClF6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(cc2Br)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3209818, "pref_name": "BUTYL LAURATE", "inchikey": "NDKYEUQMPZIGFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCCCC"}, {"compound_id": 3257456, "pref_name": "(Z)-OCTADEC-9-ENYL ISOVALERATE", "inchikey": "LOCNAPVACGRDIV-QXMHVHEDSA-N", "inchi": "InChI=1/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24)21-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3", "smiles": "O=C(OCCCCCCCCC=CCCCCCCCC)CC(C)C"}, {"compound_id": 3259137, "pref_name": "METHYL 6,18-DIHYDROXY-1,3,11,12,14,15,16,17,18,19,20,21-DODECAHYDROYOHIMBAN-19-CARBOXYLATE", "inchikey": "MIUYYRGOYGWVDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O4/c1-27-21(26)19-15-9-17-20-14(13-4-3-12(24)8-16(13)22-20)6-7-23(17)10-11(15)2-5-18(19)25/h3-4,8,11,15,17-19,22,24-25H,2,5-7,9-10H2,1H3", "smiles": "COC(=O)C1C2CC3c4c(CCN3CC2CCC1O)c1ccc(cc1[nH]4)O"}, {"compound_id": 3436959, "pref_name": "N,N-DIETHYL-N'-PHENYLUREA", "inchikey": "ZFJBSYYIOPSWAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-3-13(4-2)11(14)12-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,12,14)", "smiles": "CCN(CC)C(=O)Nc1ccccc1"}, {"compound_id": 3246814, "pref_name": "CONIFERYL ALCOHOL", "inchikey": "JMFRWRFFLBVWSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+", "smiles": "COc1c(O)ccc(/C=C/CO)c1"}, {"compound_id": 3218349, "pref_name": "1-HYDROXYPROPAN-2-YL 5-METHYL-2-(PROPAN-2-YL)CYCLOHEXYL CARBONATE", "inchikey": "ILYLFTONJARHOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-11(4)8-15/h9-13,15H,5-8H2,1-4H3", "smiles": "CC(C)C1CCC(C)CC1OC(=O)OC(C)CO"}, {"compound_id": 3451041, "pref_name": "2-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(2-CHLOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "SJUYTOKMYVERHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN4OS/c17-11-6-2-1-5-10(11)15-20-21-16(22-15)23-9-14-18-12-7-3-4-8-13(12)19-14/h1-8H,9H2,(H,18,19)", "smiles": "Clc1ccccc1c2oc(SCc3nc4ccccc4[nH]3)nn2"}, {"compound_id": 3442007, "pref_name": "GLEDITSCHIASIDE A", "inchikey": "BVUBTNCZSYXLNC-SWQDJAIOSA-N", "inchi": "InChI=1S/C21H28O11/c1-10-14(23)16(25)18(27)20(30-10)29-9-12-15(24)17(26)19(28)21(31-12)32-13(22)8-7-11-5-3-2-4-6-11/h2-8,10,12,14-21,23-28H,9H2,1H3/b8-7+/t10-,12+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1", "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)\\C=C\\c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3221023, "pref_name": "TETRABROMOTHIOPHENE", "inchikey": "AVPWUAFYDNQGNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Br4S/c5-1-2(6)4(8)9-3(1)7", "smiles": "Brc1c(Br)c(Br)c(Br)s1"}, {"compound_id": 2318707, "pref_name": "MEZLOCILLIN SODIUM", "inchikey": "GTGQRSIMEUWHPA-ZBJAFUORSA-M", "inchi": "InChI=1S/C21H25N5O8S2.Na/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);/q;+1/p-1/t12-,13-,14+,17-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]"}, {"compound_id": 3460255, "pref_name": "5-(2-(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "VOYZXRJNYUYGFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4O2/c20-14-2-1-3-15(12-14)24-8-6-23(7-9-24)10-11-26-16-4-5-17-18(13-16)22-19(25)21-17/h1-5,12-13H,6-11H2,(H2,21,22,25)", "smiles": "Clc1cccc(c1)N2CCN(CCOc3ccc4NC(=O)Nc4c3)CC2"}, {"compound_id": 3438112, "pref_name": "N'-(4-HYDROXYBENZYLIDENE)DODECANEHYDRAZIDE", "inchikey": "YAIHDXCSOMOSRM-CAPFRKAQSA-N", "inchi": "InChI=1S/C19H30N2O2/c1-2-3-4-5-6-7-8-9-10-11-19(23)21-20-16-17-12-14-18(22)15-13-17/h12-16,22H,2-11H2,1H3,(H,21,23)/b20-16+", "smiles": "CCCCCCCCCCCC(=O)N\\N=C\\c1ccc(O)cc1"}, {"compound_id": 3245916, "pref_name": "2-BUTYNE", "inchikey": "XNMQEEKYCVKGBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6/c1-3-4-2/h1-2H3", "smiles": "CC#CC"}, {"compound_id": 3253709, "pref_name": "1,4,8-TRIMETHYL-13-OXABICYCLO[10.1.0]TRIDECA-4,8-DIENE, STEREOISOMER", "inchikey": "GFVSUUVHHHCABA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-12-6-4-7-13(2)10-11-15(3)14(16-15)9-5-8-12/h7-8,14H,4-6,9-11H2,1-3H3", "smiles": "O1C2CCC=C(C)CCC=C(C)CCC12C"}, {"compound_id": 3231799, "pref_name": "MARIDOMYCIN", "inchikey": "FFXJTOKFQATYBI-YYIKQOPCSA-N", "inchi": "InChI=1S/C41H67NO16/c1-11-30(45)55-29-19-32(47)51-22(4)18-28-27(54-28)14-13-26(44)21(3)17-25(15-16-43)37(38(29)50-10)58-40-35(48)34(42(8)9)36(23(5)53-40)57-33-20-41(7,49)39(24(6)52-33)56-31(46)12-2/h13-14,16,21-29,33-40,44,48-49H,11-12,15,17-20H2,1-10H3/b14-13+/t21?,22?,23-,24-,25?,26?,27?,28?,29?,33-,34-,35-,36-,37?,38?,39-,40+,41+/m0/s1", "smiles": "CCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2N(C)C)O)OC3C(CC(C(/C=C/C4C(O4)CC(OC(=O)CC(C3OC)OC(=O)CC)C)O)C)CC=O)C)C"}, {"compound_id": 3261529, "pref_name": "PROPANENITRILE, 2-[(1,1-DIMETHYLETHYL)AZO]-2-METHYL-", "inchikey": "PYKCEDJHRUUDRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N3/c1-7(2,3)10-11-8(4,5)6-9/h1-5H3/b11-10+", "smiles": "CC(C)(C)N=NC(C)(C)C#N"}, {"compound_id": 3199701, "pref_name": "2,4-DIMETHYLPHENOL", "inchikey": "KUFFULVDNCHOFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3", "smiles": "CC1=CC(=C(C=C1)O)C"}, {"compound_id": 3211158, "pref_name": "VALSARTAN BENZYL ESTER", "inchikey": "VXKKFWDUSKMRNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H35N5O3/c1-4-5-15-28(37)36(29(22(2)3)31(38)39-21-24-11-7-6-8-12-24)20-23-16-18-25(19-17-23)26-13-9-10-14-27(26)30-32-34-35-33-30/h6-14,16-19,22,29H,4-5,15,20-21H2,1-3H3,(H,32,33,34,35)", "smiles": "CCCCC(=O)N(Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)C(C(C)C)C(=O)OCc1ccccc1"}, {"compound_id": 3203126, "pref_name": "4-(TRIFLUOROMETHYL)ANTHRANILIC ACID", "inchikey": "NQTLZJODEOHALT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F3NO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,12H2,(H,13,14)", "smiles": "O=C(O)C1=CC=C(C=C1N)C(F)(F)F"}, {"compound_id": 3444846, "pref_name": "3-HEXYL-4-(4-(HEXYLOXY)PHENYL)-4H-1,2,4-TRIAZOLE", "inchikey": "XGMFTTPZPSXNCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31N3O/c1-3-5-7-9-11-20-22-21-17-23(20)18-12-14-19(15-13-18)24-16-10-8-6-4-2/h12-15,17H,3-11,16H2,1-2H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2CCCCCC"}, {"compound_id": 3242153, "pref_name": "5-CHLORO-1-ETHYL-2-METHYL-3-(2-MORPHOLINOETHYL)BENZIMIDAZOLIUM CHLORIDE MONOHYDROCHLORIDE", "inchikey": "JUEFYBNIGJLDAX-UHFFFAOYSA-M", "inchi": "InChI=1/C16H23ClN3O.2ClH/c1-3-19-13(2)20(7-6-18-8-10-21-11-9-18)16-12-14(17)4-5-15(16)19;;/h4-5,12H,3,6-11H2,1-2H3;2*1H/q+1;;/p-1", "smiles": "[Cl-].Cl.ClC=1C=CC2=C(C1)N(C(=[N+]2CC)C)CCN3CCOCC3"}, {"compound_id": 3210939, "pref_name": "DICTAMNINE", "inchikey": "WIONIXOBNMDJFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3", "smiles": "COC1=C2C=COC2=NC2=C1C=CC=C2"}, {"compound_id": 2124633, "pref_name": "METHSCOPOLAMINE BROMIDE", "inchikey": "CXYRUNPLKGGUJF-RAFJPFSSSA-M", "inchi": "InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/m1./s1", "smiles": "C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]"}, {"compound_id": 3240510, "pref_name": "1-METHYLCYCLOPENTENE", "inchikey": "ATQUFXWBVZUTKO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3", "smiles": "C1=C(C)CCC1"}, {"compound_id": 3216136, "pref_name": "2-(PHENYLAMINO)ACRIDIN-9(10H)-ONE", "inchikey": "USTNFRALPDIXCN-UHFFFAOYSA-N", "inchi": "InChI=1/C19H14N2O/c22-19-15-8-4-5-9-17(15)21-18-11-10-14(12-16(18)19)20-13-6-2-1-3-7-13/h1-12,20H,(H,21,22)", "smiles": "O=C1C=2C=CC=CC2NC3=CC=C(C=C13)NC=4C=CC=CC4"}, {"compound_id": 3122907, "pref_name": "GGTI-2418\n", "inchikey": "COLCNDRDBCLVOC-ICSRJNTNSA-N", "inchi": "InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31)/t18-,20-/m0/s1", "smiles": "Cc1nc[nH]c1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc2ccccc2)C1=O"}, {"compound_id": 3459458, "pref_name": "3-METHYL-N-[(6-NITROQUINOXALIN-2-YL)METHYL]BENZENAMINE", "inchikey": "XFDNIIZFVJHMAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O2/c1-11-3-2-4-12(7-11)17-9-13-10-18-16-8-14(20(21)22)5-6-15(16)19-13/h2-8,10,17H,9H2,1H3", "smiles": "Cc1cccc(NCc2cnc3cc(ccc3n2)[N+](=O)[O-])c1"}, {"compound_id": 3216844, "pref_name": "OCTAFLUOROADIPOYL DIFLUORIDE", "inchikey": "FDGCJTUAVVJFMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F10O2/c7-1(17)3(9,10)5(13,14)6(15,16)4(11,12)2(8)18", "smiles": "O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)F"}, {"compound_id": 3206463, "pref_name": "TRETHOCANIC ACID", "inchikey": "WUYGEUSUCRMJJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O3/c1-12(2)7-5-8-13(3)9-6-10-15(4,18)11-14(16)17/h12-13,18H,5-11H2,1-4H3,(H,16,17)", "smiles": "CC(C)CCCC(C)CCCC(C)(O)CC(O)=O"}, {"compound_id": 3224552, "pref_name": "MOPERONE", "inchikey": "AGAHNABIDCTLHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3", "smiles": "Cc1ccc(cc1)C1(O)CCN(CCCC(=O)c2ccc(F)cc2)CC1"}, {"compound_id": 3442502, "pref_name": 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"InChI=1S/C15H21NO2/c1-12(2)18-14(17)15(8-10-16-11-9-15)13-6-4-3-5-7-13/h3-7,12,16H,8-11H2,1-2H3", "smiles": "[Cl-].CC(C)OC(=O)C1(CCNCC1)c1ccccc1.[H+]"}, {"compound_id": 3260517, "pref_name": "BASIC VIOLET 11", "inchikey": "NILXVRMPJNDXNM-UHFFFAOYSA-J", "inchi": "InChI=1S/C29H33N2O3/c1-6-30(7-2)20-14-16-24-26(18-20)34-27-19-21(31(8-3)9-4)15-17-25(27)28(24)22-12-10-11-13-23(22)29(32)33-5/h10-19H,6-9H2,1-5H3/q+1", "smiles": "Cl[Zn--](Cl)(Cl)Cl.CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(C3=CC=CC=C3C(=O)OC)=C2C=C1.CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(C3=CC=CC=C3C(=O)OC)=C2C=C1"}, {"compound_id": 3206870, "pref_name": "2-IODOBENZONITRILE", "inchikey": "JDDAFHUEOVUDFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4IN/c8-7-4-2-1-3-6(7)5-9/h1-4H", "smiles": "Ic1ccccc1C#N"}, {"compound_id": 3436587, "pref_name": "4-METHOXY-N-(6-TRIFLUOROMETHOXYBENZOTHIAZOL-2-YL)BENZAMIDE", "inchikey": "SJPCCNMJCQYWCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N2O3S/c1-23-10-4-2-9(3-5-10)14(22)21-15-20-12-7-6-11(8-13(12)25-15)24-16(17,18)19/h2-8H,1H3,(H,20,21,22)", "smiles": "COc1ccc(cc1)C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2"}, {"compound_id": 3460416, "pref_name": "(R,E)-N-ISOBUTYL-7-METHOXYTETRADEC-4-ENAMIDE", "inchikey": "NUYWXRJQVHFSSS-SXAWMYDMSA-N", "inchi": "InChI=1S/C19H37NO2/c1-5-6-7-8-10-13-18(22-4)14-11-9-12-15-19(21)20-16-17(2)3/h9,11,17-18H,5-8,10,12-16H2,1-4H3,(H,20,21)/b11-9+/t18-/m1/s1", "smiles": "CCCCCCC[C@H](C\\C=C\\CCC(=O)NCC(C)C)OC"}, {"compound_id": 3235447, "pref_name": "DODECYL 4-CHLORO-3,5-BIS[(4,4-DIMETHYL-1,3-DIOXOPENTYL)AMINO]BENZOATE", "inchikey": "YXVUOBYQSNUQSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C33H51ClN2O6/c1-8-9-10-11-12-13-14-15-16-17-18-42-31(41)23-19-24(35-28(39)21-26(37)32(2,3)4)30(34)25(20-23)36-29(40)22-27(38)33(5,6)7/h19-20H,8-18,21-22H2,1-7H3,(H,35,39)(H,36,40)", "smiles": "O=C(OCCCCCCCCCCCC)C=1C=C(NC(=O)CC(=O)C(C)(C)C)C(Cl)=C(C1)NC(=O)CC(=O)C(C)(C)C"}, {"compound_id": 3193345, "pref_name": "MOTRETINIDE", "inchikey": "IYIYMCASGKQOCZ-DJRRULDNSA-N", "inchi": "InChI=1/C23H31NO2/c1-8-24-23(25)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(26-7)20(6)19(21)5/h9-15H,8H2,1-7H3,(H,24,25)", "smiles": "OC(=NCC)C=C(C=CC=C(C=CC=1C(=CC(OC)=C(C1C)C)C)C)C"}, {"compound_id": 3450692, "pref_name": "N'-(4-TRIFLUOROMETHYLBENZYLIDENE)-1-PHENYL-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "UHUNBKQMVNWSPZ-MNDYBZJGSA-N", "inchi": "InChI=1S/C26H17F3N4O/c27-26(28,29)18-12-10-16(11-13-18)15-30-33-25(34)22-14-20-19-8-4-5-9-21(19)31-24(20)23(32-22)17-6-2-1-3-7-17/h1-15,31H,(H,33,34)/b30-15-", "smiles": "FC(F)(F)c1ccc(\\C=N/NC(=O)c2cc3c4ccccc4[nH]c3c(n2)c5ccccc5)cc1"}, {"compound_id": 3257511, "pref_name": "BETA-CYCLODEXTRIN", "inchikey": "WHGYBXFWUBPSRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2", "smiles": "OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O"}, {"compound_id": 3193563, "pref_name": "METHIODAL SODIUM", "inchikey": "COCJIVDXXCJXND-UHFFFAOYSA-M", "inchi": "InChI=1/CH3IO3S.Na/c2-1-6(3,4)5;/h1H2,(H,3,4,5);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CI"}, {"compound_id": 3428816, "pref_name": "12-(2-{1-[2-(NAPHTHALEN-1-YLOXY)-ETHYL]-1H-INDOL-3-YL}-ACETYLAMINO)-DODECANOIC ACID ", "inchikey": "SNYAHUHKEGTDTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H42N2O4/c37-33(35-22-13-7-5-3-1-2-4-6-8-21-34(38)39)25-28-26-36(31-19-12-11-17-29(28)31)23-24-40-32-20-14-16-27-15-9-10-18-30(27)32/h9-12,14-20,26H,1-8,13,21-25H2,(H,35,37)(H,38,39)", "smiles": "OC(=O)CCCCCCCCCCCNC(=O)Cc1cn(CCOc2cccc3ccccc23)c4ccccc14"}, {"compound_id": 3198146, "pref_name": "2-(2-(2-CHLOROETHOXY)ETHOXY)ETHANOL", "inchikey": "KECMLGZOQMJIBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2", "smiles": "OCCOCCOCCCl"}, {"compound_id": 3433385, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 2,6-DICHLORO-5-FLUOROPYRIDINE-3-CARBOXYLATE", "inchikey": "WLKXXCBNLYWSDU-ALVKIIMFSA-N", "inchi": "InChI=1S/C47H62Cl2FNO12/c1-9-23(2)39-26(5)15-16-46(63-39)21-31-18-30(62-46)14-13-25(4)38(24(3)11-10-12-29-22-57-41-37(52)27(6)17-33(45(54)59-31)47(29,41)55)60-36-20-35(56-8)40(28(7)58-36)61-44(53)32-19-34(50)43(49)51-42(32)48/h10-13,17,19,23-24,26,28,30-31,33,35-41,52,55H,9,14-16,18,20-22H2,1-8H3/b11-10+,25-13+,29-12+/t23?,24-,26-,28-,30+,31-,33-,35-,36-,37+,38-,39+,40-,41+,46+,47+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)c5cc(F)c(Cl)nc5Cl)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3241952, "pref_name": "2,4-DIHYDRO-5-METHYL-4-[(4-METHYL-2-NITROPHENYL)AZO]-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "GNRVYZDPVPJTCP-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15N5O3/c1-11-8-9-14(15(10-11)22(24)25)18-19-16-12(2)20-21(17(16)23)13-6-4-3-5-7-13/h3-10,16H,1-2H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=C(C=C2[N+](=O)[O-])C)C=3C=CC=CC3"}, {"compound_id": 3452458, "pref_name": "N-FURFURYL-6-ETHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "NXXIPAFJGDXZEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N5O/c1-2-16-21-17(19-11-14-9-6-10-24-14)15-12-20-23(18(15)22-16)13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3,(H,19,21,22)", "smiles": "CCc1nc(NCc2occc2)c3cnn(c4ccccc4)c3n1"}, {"compound_id": 3206911, "pref_name": "GAMMA-SITOSTEROL", "inchikey": "KZJWDPNRJALLNS-FBZNIEFRSA-N", "inchi": "InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1", "smiles": "C[C@@]1([C@]([C@@H](CC[C@@H](C(C)C)CC)C)([H])CC2)[C@]2([H])[C@@](CC=C3[C@@]4(CC[C@H](O)C3)C)([H])[C@]4([H])CC1"}, {"compound_id": 3441730, "pref_name": "2-(2-BROMO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-4-FLUOROPHENYL)-4,5,6,7-TETRAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "ZCSRSISPNAOKDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrF3N4O3/c1-8-23-26(18(29)24(8)17(21)22)14-7-13(11(19)6-12(14)20)25-15(27)9-4-2-3-5-10(9)16(25)28/h6-7,17H,2-5H2,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Br)cc2F"}, {"compound_id": 3238695, "pref_name": "FLUTROLINE", "inchikey": "OYGDOCFZQVGFIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2", "smiles": "OC(CCCN1CCc2n(c3ccc(F)cc3)c4ccc(F)cc4c2C1)c5ccc(F)cc5"}, {"compound_id": 3459176, "pref_name": "3-(5-(5-CHLORO-2-HYDROXYBENZOYL)PYRIDIN-2-YL)-3H-BENZO-[F]COUMARIN", "inchikey": "UPRQAZUUSICPMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H14ClNO4/c26-16-7-9-22(28)20(11-16)24(29)15-5-8-21(27-13-15)19-12-18-17-4-2-1-3-14(17)6-10-23(18)31-25(19)30/h1-13,28H", "smiles": "Oc1ccc(Cl)cc1C(=O)c2ccc(nc2)C3=Cc4c(OC3=O)ccc5ccccc45"}, {"compound_id": 3457820, "pref_name": "2-[1-(4-METHOXYPHENYL)ETHYLIDENE]-N-(2-CHLOROPHENYL)HYDRAZINE CARBOXAMIDE", "inchikey": "VEIMAXXFQNUOQZ-YBFXNURJSA-N", "inchi": "InChI=1S/C16H16ClN3O2/c1-11(12-7-9-13(22-2)10-8-12)19-20-16(21)18-15-6-4-3-5-14(15)17/h3-10H,1-2H3,(H2,18,20,21)/b19-11+", "smiles": "COc1ccc(cc1)\\C(=N\\NC(=O)Nc2ccccc2Cl)\\C"}, {"compound_id": 3430878, "pref_name": "SQUALENE", "inchikey": "YYGNTYWPHWGJRM-AAJYLUCBSA-N", "inchi": "InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+", "smiles": "CC(=CCC\\C(=C\\CC\\C(=C\\CC\\C=C(/C)\\CC\\C=C(/C)\\CCC=C(C)C)\\C)\\C)C"}, {"compound_id": 3247615, "pref_name": "2-ETHYL-6-METHYLPYRAZINE", "inchikey": "RAFHQTNQEZECFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-3-7-5-8-4-6(2)9-7/h4-5H,3H2,1-2H3", "smiles": "CCc1nc(C)cnc1"}, {"compound_id": 3455775, "pref_name": "2,4-DICHLORO-6-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-1,3,5-TRIAZINE", "inchikey": "HYJUMABTXPCYQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl2N5/c1-4-3-5(2)15(14-4)8-12-6(9)11-7(10)13-8/h3H,1-2H3", "smiles": "Cc1cc(C)n(n1)c2nc(Cl)nc(Cl)n2"}, {"compound_id": 3449507, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-ETHOXYPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "FVZDSFFIMQTOHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F2NO2/c1-2-21-12-8-6-11(7-9-12)15-10-22-17(20-15)16-13(18)4-3-5-14(16)19/h3-9,15H,2,10H2,1H3", "smiles": "CCOc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3250658, "pref_name": "6R-LEUCOVORIN", "inchikey": "VVIAGPKUTFNRDU-OLZOCXBDSA-N", "inchi": "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m1/s1", "smiles": "Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2"}, {"compound_id": 3226427, "pref_name": "3,5-DIMETHYL-1-OXO-2-PYRIDIN-3-YL-1,3-THIAZOLIDIN-4-ONE", "inchikey": "XDJNJKFGIISUQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2S/c1-7-9(13)12(2)10(15(7)14)8-4-3-5-11-6-8/h3-7,10H,1-2H3", "smiles": "CC1C(=O)N(C)C(c2cccnc2)S1=O"}, {"compound_id": 3430883, "pref_name": "4-METHYL-8-PHENYL-10-(TRIFLUOROMETHYL)-4-VINYL-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-B]INDAZOLE-7-CARBONITRILE ", "inchikey": "AZUQTQOSKRFVKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17F3N4/c1-3-20(2)9-10-26-19-17-16(21(22,23)24)11-14(13-7-5-4-6-8-13)15(12-25)18(17)27-28(19)20/h3-8,11,26H,1,9-10H2,2H3", "smiles": "CC1(CCNc2c3c(cc(c4ccccc4)c(C#N)c3nn12)C(F)(F)F)C=C"}, {"compound_id": 3202786, "pref_name": "QUINOXALINE, 2,3,6-TRIMETHYL-", "inchikey": "GQRWKGBOBWHKHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2/c1-7-4-5-10-11(6-7)13-9(3)8(2)12-10/h4-6H,1-3H3", "smiles": "Cc1cc2nc(C)c(C)nc2cc1"}, {"compound_id": 3234641, "pref_name": "N-[(1-ACETYL-1,2,3,4-TETRAHYDRO-6-METHYL-5-NITRO-2-QUINOLYL)METHYL]-N-(1-METHYLETHYL)ACETAMIDE", "inchikey": "DBLZDMNSPRGMCP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H25N3O4/c1-11(2)19(13(4)22)10-15-7-8-16-17(20(15)14(5)23)9-6-12(3)18(16)21(24)25/h6,9,11,15H,7-8,10H2,1-5H3", "smiles": "O=C(N1C2=CC=C(C(=C2CCC1CN(C(=O)C)C(C)C)[N+](=O)[O-])C)C"}, {"compound_id": 3228719, "pref_name": "2,2-DIMETHYLPENTANEDIOIC ACID", "inchikey": "BTUDGPVTCYNYLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)", "smiles": "CC(C)(CCC(=O)O)C(=O)O"}, {"compound_id": 3261756, "pref_name": "(5-ETHYL-1,3-DIOXAN-5-YL)METHYL 2-PROPENOATE", "inchikey": "STGXUBIZGYMIRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O4/c1-3-9(11)14-7-10(4-2)5-12-8-13-6-10/h3H,1,4-8H2,2H3", "smiles": "CCC1(COC(=O)C=C)COCOC1"}, {"compound_id": 3440455, "pref_name": "(E)-METHYL 2-(2-(((1,3-DIMETHYL-5-(O-TOLYLOXY)-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "UPJUNLGCYZQBSC-ITDQDEJLSA-N", "inchi": "InChI=1S/C24H26N4O5/c1-16-10-6-9-13-21(16)33-23-20(17(2)26-28(23)3)14-25-32-15-18-11-7-8-12-19(18)22(27-31-5)24(29)30-4/h6-14H,15H2,1-5H3/b25-14+,27-22+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C\\c2c(C)nn(C)c2Oc3ccccc3C"}, {"compound_id": 3228977, "pref_name": "2,2,5-TRIMETHYLHEX-4-ENYL ACETATE", "inchikey": "GRPUBXWYKFLPCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-9(2)6-7-11(4,5)8-13-10(3)12/h6H,7-8H2,1-5H3", "smiles": "CC(=CCC(C)(C)COC(=O)C)C"}, {"compound_id": 3205318, "pref_name": "CALCIUM DIHEXA-2,4-DIENOATE", "inchikey": "MCFVRESNTICQSJ-UHFFFAOYSA-L", "inchi": "InChI=1/2C6H8O2.Ca/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);/q;;+2/p-2", "smiles": "[Ca+2].O=C([O-])C=CC=CC.[O-]C(=O)C=CC=CC"}, {"compound_id": 3215996, "pref_name": "METHYL 5-METHYLISOXAZOLE-3-CARBOXYLATE", "inchikey": "MVHHQOCEOUNTID-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO3/c1-4-3-5(7-10-4)6(8)9-2/h3H,1-2H3", "smiles": "COC(=O)c1noc(C)c1"}, {"compound_id": 3227651, "pref_name": "4-AMINOBUTANOL", "inchikey": "BLFRQYKZFKYQLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2", "smiles": "[NH3+]CCCCO"}, {"compound_id": 3457724, "pref_name": "4-(4-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YLAMINO)BENZAMIDE", "inchikey": "FLXKJXLZBWOYGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5O3/c19-16(24)13-6-8-14(9-7-13)21-18-20-10-15(23-25)17(22-18)26-11-12-4-2-1-3-5-12/h6-10,12H,1-5,11H2,(H2,19,24)(H,20,21,22)", "smiles": "NC(=O)c1ccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)cc1"}, {"compound_id": 3210823, "pref_name": "FURALAXYL", "inchikey": "CIEXPHRYOLIQQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3", "smiles": "O=C(N(c1c(cccc1C)C)C(C(=O)OC)C)c2occc2"}, {"compound_id": 3452270, "pref_name": "1-(2-CHLORO-5-TRIFLUOROMETHYL-PHENYL)-3-[2-(6-NITRO-4-OXO-2-PHENYL-4H-QUINAZOLIN-3-YL)-ETHYL]-UREA", "inchikey": "XTRYILDWOLFTMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17ClF3N5O4/c25-18-8-6-15(24(26,27)28)12-20(18)31-23(35)29-10-11-32-21(14-4-2-1-3-5-14)30-19-9-7-16(33(36)37)13-17(19)22(32)34/h1-9,12-13H,10-11H2,(H2,29,31,35)", "smiles": "[O-][N+](=O)c1ccc2N=C(N(CCNC(=O)Nc3cc(ccc3Cl)C(F)(F)F)C(=O)c2c1)c4ccccc4"}, {"compound_id": 3210427, "pref_name": "DIQUAT", "inchikey": "SYJFEGQWDCRVNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2", "smiles": "C1C[n+]2ccccc2-c2cccc[n+]12"}, {"compound_id": 3436639, "pref_name": "1-{5-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-3(O-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL}ETHANONE", "inchikey": "YCJMAMFQPDAFIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16Cl2N2O3/c1-12(26)25-18(11-17(24-25)14-4-2-3-5-19(14)27)21-9-8-20(28-21)13-6-7-15(22)16(23)10-13/h2-10,18,27H,11H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2oc(cc2)c3ccc(Cl)c(Cl)c3)c4ccccc4O"}, {"compound_id": 3252163, "pref_name": "[(3,7-DIMETHYLOCTYL)OXY]ACETALDEHYDE", "inchikey": "BGUUSKIYBZUCDC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h8,11-12H,4-7,9-10H2,1-3H3", "smiles": "O=CCOCCC(C)CCCC(C)C"}, {"compound_id": 3237810, "pref_name": "PHENPROBAMATE", "inchikey": "CAMYKONBWHRPDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)", "smiles": "NC(=O)OCCCc1ccccc1"}, {"compound_id": 2322351, "pref_name": "EXIFONE", "inchikey": "XEDWWPGWIXPVRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H", "smiles": "O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O"}, {"compound_id": 3238768, "pref_name": "NAPHTHALENEDISULFONIC ACID, DINONYL-, COMPD. WITH 4,4-DIMETHYLOXAZOLIDINE (1:1)", "inchikey": "FYTHMKUCSALLCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H44O6S2.C5H11NO/c1-3-5-7-9-11-13-15-19-23-24-20-17-18-22-26(24)28(36(32,33)34)27(35(29,30)31)25(23)21-16-14-12-10-8-6-4-2;1-5(2)3-7-4-6-5/h17-18,20,22H,3-16,19,21H2,1-2H3,(H,29,30,31)(H,32,33,34);6H,3-4H2,1-2H3", "smiles": "CC1(C)COCN1.CCCCCCCCCC1=C(CCCCCCCCC)C(=C(C2=CC=CC=C12)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3226774, "pref_name": "LOSMIPROFEN", "inchikey": "JQYJAGNNCNBFRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClO4/c1-10-14(16(19)12-6-8-13(18)9-7-12)4-3-5-15(10)22-11(2)17(20)21/h3-9,11H,1-2H3,(H,20,21)", "smiles": "CC(Oc1cccc(c1C)C(=O)c2ccc(Cl)cc2)C(O)=O"}, {"compound_id": 3439431, "pref_name": "(E)-DIETHYL 4-(2-(3-(TERT-BUTYLAMINO)-3-OXOPROP-1-ENYL)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "BIGYBMJQLJLKQS-CCEZHUSRSA-N", "inchi": "InChI=1S/C26H34N2O5/c1-8-32-24(30)21-16(3)27-17(4)22(25(31)33-9-2)23(21)19-13-11-10-12-18(19)14-15-20(29)28-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3,(H,28,29)/b15-14+", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2\\C=C\\C(=O)NC(C)(C)C)C(=O)OCC)C"}, {"compound_id": 3226974, "pref_name": "[LEU1,MEO-GLU6]MC\u2010HILR", "inchikey": "PZMFYRLMLBDWAA-SJELWDFNSA-N", "inchi": "InChI=1S/C54H84N10O12/c1-13-31(4)28-42-51(71)63-45(52(72)73)35(8)47(67)59-39(20-17-25-57-54(55)56)49(69)58-38(22-21-32(5)27-33(6)43(75-11)29-37-18-15-14-16-19-37)34(7)46(66)60-40(53(74)76-12)23-24-44(65)64(10)36(9)48(68)61-41(26-30(2)3)50(70)62-42/h14-16,18-19,21-22,27,30-31,33-35,38-43,45H,9,13,17,20,23-26,28-29H2,1-8,10-12H3,(H,58,69)(H,59,67)(H,60,66)(H,61,68)(H,62,70)(H,63,71)(H,72,73)(H4,55,56,57)/b22-21+,32-27+/t31-,33-,34-,35-,38-,39-,40+,41+,42-,43-,45+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(OC)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)C[C@@H](C)CC)=O)=O)=O)=O"}, {"compound_id": 3432188, "pref_name": "2-(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-N-PHENYL-1-HYDRAZINECARBOTHIOAMIDE ", "inchikey": "VFNGPRGMGIVBCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4OS/c20-14-13(11-8-4-5-9-12(11)17-14)18-19-15(21)16-10-6-2-1-3-7-10/h1-9H,(H2,16,19,21)(H,17,18,20)", "smiles": "O=C1Nc2ccccc2/C/1=N/NC(=S)Nc3ccccc3"}, {"compound_id": 3208541, "pref_name": "1,1-DICHLORO-3,3,3-TRIMETHYL-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)DISILOXANE", "inchikey": "KPVGLNAGKNDXKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13Cl2F13OSi2/c1-28(2,3)27-29(12,13)5-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h4-5H2,1-3H3", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)O[Si](C)(C)C"}, {"compound_id": 3206532, "pref_name": "HEXAETHYLENE GLYCOL MONODODECYL ETHER", "inchikey": "OJCFEGKCRWEVSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O7/c1-2-3-4-5-6-7-8-9-10-11-13-26-15-17-28-19-21-30-23-24-31-22-20-29-18-16-27-14-12-25/h25H,2-24H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3256447, "pref_name": "CUCURBITACIN C", "inchikey": "DGIGXLXLGBAJJN-TUOUHCSQSA-N", "inchi": "InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1", "smiles": "CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C"}, {"compound_id": 3208776, "pref_name": "DECYL DIPHENYL PHOSPHITE", "inchikey": "GLOQRSIADGSLRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31O3P/c1-2-3-4-5-6-7-8-15-20-23-26(24-21-16-11-9-12-17-21)25-22-18-13-10-14-19-22/h9-14,16-19H,2-8,15,20H2,1H3", "smiles": "CCCCCCCCCCOP(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3193708, "pref_name": "VINFOSILTINE", "inchikey": "BOELCLFVOBIXIF-FCDBPIDASA-N", "inchi": "InChI=1S/C51H72N5O10P/c1-10-47(60)27-32-28-50(46(59)64-9,40-34(19-23-55(29-32)30-47)33-17-14-15-18-37(33)52-40)36-25-35-38(26-39(36)63-8)54(7)43-49(35)21-24-56-22-16-20-48(11-2,42(49)56)44(57)51(43,61)45(58)53-41(31(5)6)67(62,65-12-3)66-13-4/h14-18,20,25-26,31-32,41-44,52,57,60-61H,10-13,19,21-24,27-30H2,1-9H3,(H,53,58)/t32-,41-,42+,43-,44-,47+,48-,49?,50+,51+/m1/s1", "smiles": "CCO[P](=O)(OCC)[C@@H](NC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CCC4([C@H]23)[C@H]1N(C)c5cc(OC)c(cc45)[C@]6(C[C@@H]7CN(CCc8c6[nH]c9ccccc89)C[C@](O)(CC)C7)C(=O)OC)C(C)C"}, {"compound_id": 3225413, "pref_name": "BENZYL [(3AS,4R,6S,6AR)-6-HYDROXY-2,2-DIMETHYLTETRAHYDRO-2H,3AH-CYCLOPENTA[D][1,3]DIOXOL-4-YL]CARBAMATE", "inchikey": "VPICQZQITAJOQA-ZOBORPQBSA-N", "inchi": "InChI=1S/C16H21NO5/c1-16(2)21-13-11(8-12(18)14(13)22-16)17-15(19)20-9-10-6-4-3-5-7-10/h3-7,11-14,18H,8-9H2,1-2H3,(H,17,19)/t11-,12+,13+,14-/m1/s1", "smiles": "CC1(C)OC2C(O)CC(NC(=O)OCc3ccccc3)C2O1"}, {"compound_id": 3450924, "pref_name": "3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)PYRIDINIUM METHIODIDE", "inchikey": "WBMYUKHYHGLUBX-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H10N3S.HI/c1-7-10-9(13-11-7)8-4-3-5-12(2)6-8;/h3-6H,1-2H3;1H/q+1;/p-1", "smiles": "[I-].Cc1nsc(n1)c2ccc[n+](C)c2"}, {"compound_id": 3453977, "pref_name": "HALOXYFOP-P-METHYL", "inchikey": "MFSWTRQUCLNFOM-SECBINFHSA-N", "inchi": "InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3/t9-/m1/s1", "smiles": "COC(=O)[C@@H](C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1"}, {"compound_id": 3253606, "pref_name": "METHYL 2-(DIMETHYLAMINO)-2-PHENYLBUTYRATE", "inchikey": "FFMPNRLNKDYDJN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19NO2/c1-5-13(14(2)3,12(15)16-4)11-9-7-6-8-10-11/h6-10H,5H2,1-4H3", "smiles": "O=C(OC)C(C=1C=CC=CC1)(N(C)C)CC"}, {"compound_id": 3212693, "pref_name": "5-NITROISOPHTHALOYL CHLORIDE", "inchikey": "OHIVUAREQFICPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3Cl2NO4/c9-7(12)4-1-5(8(10)13)3-6(2-4)11(14)15/h1-3H", "smiles": "[O-][N+](=O)c1cc(cc(c1)C(=O)Cl)C(=O)Cl"}, {"compound_id": 3206556, "pref_name": "5-IODOSALICYLIC ACID", "inchikey": "SWDNKOFGNPGRPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)", "smiles": "OC(=O)c1c(O)ccc(I)c1"}, {"compound_id": 3440743, "pref_name": "PROP-2-YNYL DIPHOSPHATE", "inchikey": "CEUAGVILADDFJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h1H,3H2,(H,7,8)(H2,4,5,6)", "smiles": "OP(=O)(O)OP(=O)(O)OCC#C"}, {"compound_id": 2128334, "pref_name": "TAK-901", "inchikey": "WKDACQVEJIVHMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33)", "smiles": "CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1"}, {"compound_id": 3457390, "pref_name": "(S)-2-(1-HYDROXY-4-METHYLPENT-2-YLAMINO)-6-[4-(5-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "ZWHTWAOLEGXRTP-FQEVSTJZSA-N", "inchi": "InChI=1S/C24H30N8O/c1-15(2)5-10-20(33)29-24-30-22(21-23(31-24)32(14-27-21)16(3)4)28-19-8-6-17(7-9-19)18-11-25-13-26-12-18/h6-9,11-16,20,33H,5,10H2,1-4H3,(H2,28,29,30,31)/t20-/m0/s1", "smiles": "CC(C)CC[C@H](O)Nc1nc(Nc2ccc(cc2)c3cncnc3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3428544, "pref_name": "[5-(3-CHLORO-BENZYL)-4,4,6-TRIOXO-5,6-DIHYDRO-4H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-7-YL]-ACETONITRILE", "inchikey": "NRHCEUGPZSVYAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClN3O3S2/c15-11-3-1-2-10(6-11)7-18-14(19)17(5-4-16)12-8-22-9-13(12)23(18,20)21/h1-3,6,8-9H,5,7H2", "smiles": "Clc1cccc(CN2C(=O)N(CC#N)c3cscc3S2(=O)=O)c1"}, {"compound_id": 3225151, "pref_name": "ETHANOL, 2-[(4-AMINO-5-METHOXY-2-METHYLPHENYL)SULFONYL]-, HYDROGEN SULFATE (ESTER)", "inchikey": "MRILAYPKVVWTRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO7S2/c1-7-5-8(11)9(17-2)6-10(7)19(12,13)4-3-18-20(14,15)16/h5-6H,3-4,11H2,1-2H3,(H,14,15,16)", "smiles": "COc1cc(c(C)cc1N)S(=O)(=O)CCOS(=O)(=O)O"}, {"compound_id": 3228007, "pref_name": "2-METHOXYETHYL 4-AMINO-3-BROMO-5-NITROBENZOATE", "inchikey": "VSZRJUOHUCALQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrN2O5/c1-17-2-3-18-10(14)6-4-7(11)9(12)8(5-6)13(15)16/h4-5H,2-3,12H2,1H3", "smiles": "COCCOC(=O)c1cc(Br)c(N)c(c1)[N+](=O)[O-]"}, {"compound_id": 3261014, "pref_name": "7-BROMO-5-METHYLQUINOLIN-8-OL", "inchikey": "JMOVFFLYGIQXMM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3", "smiles": "BrC1=CC(=C2C=CC=NC2=C1O)C"}, {"compound_id": 3250654, "pref_name": "C8 ALCOHOL, PREDOMINATELY LINEAR, 2 EO", "inchikey": "NDSYZZUVPRGESW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O3/c1-2-3-4-5-6-7-9-14-11-12-15-10-8-13/h13H,2-12H2,1H3", "smiles": "OCCOCCOCCCCCCCC"}, {"compound_id": 3250601, "pref_name": "(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)ETHOXYDIHYDROXYSILANE", "inchikey": "URNSYGPDGUIZOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11F13O3Si/c1-2-26-27(24,25)4-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h24-25H,2-4H2,1H3", "smiles": "FC(CC[Si](O)(O)OCC)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3443419, "pref_name": "3-(4-CHLOROPHENYL)-4H-INDENO[1,2-C][1,2]ISOXAZOL-4-ONE", "inchikey": "BYWRMYJVGNFWOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8ClNO2/c17-10-7-5-9(6-8-10)16-13-14(18-20-16)11-3-1-2-4-12(11)15(13)19/h1-8H", "smiles": "Clc1ccc(cc1)c2onc3c4ccccc4C(=O)c23"}, {"compound_id": 3224030, "pref_name": "O-TERPHENYL", "inchikey": "OIAQMFOKAXHPNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14/c1-3-9-15(10-4-1)17-13-7-8-14-18(17)16-11-5-2-6-12-16/h1-14H", "smiles": "c1ccc(cc1)-c1ccccc1-c1ccccc1"}, {"compound_id": 2324939, "pref_name": "NEZULCITINIB", "inchikey": "VQIIUJSNIKEMCK-MHZLTWQESA-N", "inchi": "InChI=1S/C30H37N7O2/c1-6-18-11-21(38)8-10-22(18)19-7-9-23-24(12-19)33-34-28(23)29-31-25-13-27(37(17(2)3)16-26(25)32-29)30(39)36-14-20(15-36)35(4)5/h7-12,17,20,27,38H,6,13-16H2,1-5H3,(H,31,32)(H,33,34)/t27-/m0/s1", "smiles": "CCc1cc(O)ccc1-c1ccc2c(-c3nc4c([nH]3)C[C@@H](C(=O)N3CC(N(C)C)C3)N(C(C)C)C4)n[nH]c2c1"}, {"compound_id": 3443036, "pref_name": "10-[3'-N-PIPERIDINOPROPYL]-1,3-DIMETHYL-10H-ACRIDINONE", "inchikey": "YDFJCCNHBUYUQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O/c1-17-15-18(2)22-21(16-17)25(14-8-13-24-11-6-3-7-12-24)20-10-5-4-9-19(20)23(22)26/h4-5,9-10,15-16H,3,6-8,11-14H2,1-2H3", "smiles": "Cc1cc(C)c2C(=O)c3ccccc3N(CCCN4CCCCC4)c2c1"}, {"compound_id": 3441480, "pref_name": "2-HEPTYL-5-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,3,4-OXADIAZOLE", "inchikey": "GXOGSOUXXAOJJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N4OS/c1-3-4-5-6-7-8-10-14-15-12(17-10)11-9(2)13-16-18-11/h3-8H2,1-2H3", "smiles": "CCCCCCCc1oc(nn1)c2snnc2C"}, {"compound_id": 3257071, "pref_name": "PERFLUORO(N-METHYLMORPHOLINE)", "inchikey": "PQMAKJUXOOVROI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F11NO/c6-1(7)3(10,11)18-4(12,13)2(8,9)17(1)5(14,15)16", "smiles": "FC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F"}, {"compound_id": 3196615, "pref_name": "ZUCLOPENTHIXOL DECANOATE", "inchikey": "QRUAPADZILXULG-WKIKZPBSSA-N", "inchi": "InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13-", "smiles": "CCCCCCCCCC(=O)OCCN1CCN(CCC=C/2c3ccccc3Sc4ccc(Cl)cc24)CC1"}, {"compound_id": 3228654, "pref_name": "3,3'-AZOTOLUENE", "inchikey": "HPSZIXYLILUGIP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N2/c1-11-5-3-7-13(9-11)15-16-14-8-4-6-12(2)10-14/h3-10H,1-2H3", "smiles": "N(=NC1=CC=CC(=C1)C)C2=CC=CC(=C2)C"}, {"compound_id": 2128674, "pref_name": "VINORELBINE", "inchikey": "GBABOYUKABKIAF-IELIFDKJSA-N", "inchi": "InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1", "smiles": "CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2"}, {"compound_id": 3457232, "pref_name": "(S)-METHYL 2-(3-(2,4-DICHLOROPHENYL)ACRYLAMIDO)PROPANOATE", "inchikey": "PHBCFKOUMMFHEP-JQTRYQTASA-N", "inchi": "InChI=1S/C13H13Cl2NO3/c1-8(13(18)19-2)16-12(17)6-4-9-3-5-10(14)7-11(9)15/h3-8H,1-2H3,(H,16,17)/b6-4+/t8-/m0/s1", "smiles": "COC(=O)[C@H](C)NC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3238841, "pref_name": "PANIPENEM", "inchikey": "TYMABNNERDVXID-DLYFRVTGSA-N", "inchi": "InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9+,10-,12-/m1/s1", "smiles": "C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S[C@H]3CCN(C3)C(=N)C)O"}, {"compound_id": 3431653, "pref_name": "MIYABENOL C", "inchikey": "XUNJGSUVBZMUDR-CXAUPMHNSA-N", "inchi": "InChI=1S/C42H32O9/c43-28-10-5-22(6-11-28)4-7-24-14-33(48)21-36-38(24)39(41(50-36)25-2-1-3-30(45)15-25)27-18-34-37(26-16-31(46)20-32(47)17-26)40(51-42(34)35(49)19-27)23-8-12-29(44)13-9-23/h1-21,37,39-41,43-49H/b7-4+/t37-,39+,40+,41-/m1/s1", "smiles": "Oc1ccc(\\C=C\\c2cc(O)cc3O[C@@H]([C@@H](c4cc(O)c5O[C@H]([C@H](c6cc(O)cc(O)c6)c5c4)c7ccc(O)cc7)c23)c8cccc(O)c8)cc1"}, {"compound_id": 3456415, "pref_name": "ALPHA-CHACONINE", "inchikey": "TYNQWWGVEGFKRU-OHIAVPKISA-N", "inchi": "InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,42-,43+,44-,45-/m0/s1", "smiles": "C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@@H]7O[C@@H]9O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]9O)N2C1"}, {"compound_id": 3426939, "pref_name": "GABAZINE", "inchikey": "ACVGNKYJVGNLIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)", "smiles": "COc1ccc(cc1)C2=NN(CCCC(=O)O)C(=N)C=C2"}, {"compound_id": 3261427, "pref_name": "N-DESALKYLVICRIVIROC ", "inchikey": "JBIGWLFHMIEHKP-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H29N5O/c1-13-11-23(10-7-19-13)18(4)5-8-22(9-6-18)17(24)16-14(2)20-12-21-15(16)3/h12-13,19H,5-11H2,1-4H3/t13-/m0/s1", "smiles": "C[C@H]1CN(CCN1)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C"}, {"compound_id": 3225525, "pref_name": "CHLORO(DICHLOROMETHYL)DIMETHYLSILANE", "inchikey": "OICVMMJHLFRGHF-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7Cl3Si/c1-7(2,6)3(4)5/h3H,1-2H3", "smiles": "ClC(Cl)[Si](Cl)(C)C"}, {"compound_id": 3197809, "pref_name": "HC RED 9", "inchikey": "WGLVXBPQHZHCAS-XDHOZWIPSA-N", "inchi": "InChI=1S/C15H15ClN4O2/c1-8-5-12(13(7-14(8)21)20-15(17)22)19-9-3-4-11(18-2)10(16)6-9/h3-7,18H,1-2H3,(H3,17,20,22)", "smiles": "CNc1ccc(cc1Cl)N=C2C=C(C)C(=O)C=C2NC(N)=O"}, {"compound_id": 3458921, "pref_name": "2-AMINO-4-(6-METHYL-2'-(PHENYLTHIO)QUINOLIN-3'-YL)-6-(P-TOLYTHIO)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "APJDPUUFMAQCHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H21N5S2/c1-18-8-11-22(12-9-18)37-30-25(17-32)27(24(16-31)28(33)35-30)23-15-20-14-19(2)10-13-26(20)34-29(23)36-21-6-4-3-5-7-21/h3-15H,1-2H3,(H2,33,35)", "smiles": "Cc1ccc(Sc2nc(N)c(C#N)c(c3cc4cc(C)ccc4nc3Sc5ccccc5)c2C#N)cc1"}, {"compound_id": 3228868, "pref_name": "MYXIN", "inchikey": "JIDVGUQUQSOHOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O4/c1-19-11-7-3-5-9-13(11)15(18)8-4-2-6-10(16)12(8)14(9)17/h2-7,16H,1H3", "smiles": "COc1cccc2c1[n+](c3cccc(c3[n+]2[O-])O)[O-]"}, {"compound_id": 3456223, "pref_name": "2-ISOPROPYL-6-METHYLPYRIMIDIN-4-YL DIMETHYLCARBAMATE", "inchikey": "ZSIBUEOEZDFXCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O2/c1-7(2)10-12-8(3)6-9(13-10)16-11(15)14(4)5/h6-7H,1-5H3", "smiles": "CC(C)c1nc(C)cc(OC(=O)N(C)C)n1"}, {"compound_id": 3259013, "pref_name": "DROFENINE", "inchikey": "AGJBLWCLQCKRJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3", "smiles": "CCN(CC)CCOC(=O)C(C1CCCCC1)c1ccccc1"}, {"compound_id": 3261732, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-HEXADECAOXATETRAHEXACONTAN-1-OL", "inchikey": "BXWMGWONBKCABA-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3445110, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 6-CHLORONICOTINATE", "inchikey": "STQJCFPKOAYITK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN2O4/c17-13-6-5-10(9-18-13)16(22)23-8-7-19-14(20)11-3-1-2-4-12(11)15(19)21/h1-6,9H,7-8H2", "smiles": "Clc1ccc(cn1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3247115, "pref_name": "8-OXABICYCLO[5.1.0]OCTANE", "inchikey": "MLOZFLXCWGERSM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O/c1-2-4-6-7(8-6)5-3-1/h6-7H,1-5H2", "smiles": "O1C2CCCCCC12"}, {"compound_id": 3448702, "pref_name": "1-TERT-BUTYL-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOLE", "inchikey": "UYUOYQFYKAVWLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2/c1-9-6-11-12(7-10(9)2)15(8-14-11)13(3,4)5/h6-8H,1-5H3", "smiles": "Cc1cc2ncn(c2cc1C)C(C)(C)C"}, {"compound_id": 3434719, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-1-(3-NITROPHENYL)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "IEOHBCVRCXGNPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN5O4S/c1-12(2)24-21(29)20(15-6-5-7-17(10-15)28(31)32)27(16-9-8-13(3)18(23)11-16)22(30)19-14(4)33-26-25-19/h5-12,20H,1-4H3,(H,24,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3439658, "pref_name": "N'-(THIOPHEN-2-YLMETHYLENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "XAJJIJZSIYNERM-NTUHNPAUSA-N", "inchi": "InChI=1S/C12H14N4O2S/c1-9-4-5-12(18)16(15-9)8-11(17)14-13-7-10-3-2-6-19-10/h2-3,6-7H,4-5,8H2,1H3,(H,14,17)/b13-7+", "smiles": "CC1=NN(CC(=O)N\\N=C\\c2cccs2)C(=O)CC1"}, {"compound_id": 3216442, "pref_name": "3,4-DIHYDRO-4,7-DIISOPROPYL-2,2-DIMETHYL-2H-1-BENZOPYRAN-4-OL", "inchikey": "CBBXPPAYCJSBPI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O2/c1-11(2)13-7-8-14-15(9-13)19-16(5,6)10-17(14,18)12(3)4/h7-9,11-12,18H,10H2,1-6H3", "smiles": "OC1(C2=CC=C(C=C2OC(C)(C)C1)C(C)C)C(C)C"}, {"compound_id": 3211625, "pref_name": "1-PIPERAZINEACETIC ACID, 4-METHYL-, HYDRAZIDE", "inchikey": "FNXGWGAOSHYTSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N4O/c1-10-2-4-11(5-3-10)6-7(12)9-8/h2-6,8H2,1H3,(H,9,12)", "smiles": "CN1CCN(CC(=O)NN)CC1"}, {"compound_id": 2125908, "pref_name": "BAKUCHIOL", "inchikey": "LFYJSSARVMHQJB-QIXNEVBVSA-N", "inchi": "InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1", "smiles": "C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C"}, {"compound_id": 3215535, "pref_name": "SODIUM 2,4-DIMETHYL-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "HBQYFWMDDXLGBU-UHFFFAOYSA-M", "inchi": "InChI=1/C7H9NO2.Na/c1-4-3-8-5(2)6(4)7(9)10;/h3,8H,1-2H3,(H,9,10);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C(=CNC1C)C"}, {"compound_id": 3443452, "pref_name": "3-[2-{3-OXO-4-[(3-PHENYLPROPYL)THIO]BUTYL}-4-(2-PHENYLETHYL)-1,3-THIAZOL-5-YL]PROPANAL", "inchikey": "VEUUDHJXHDYHBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31NO2S2/c29-19-7-14-26-25(17-15-23-11-5-2-6-12-23)28-27(32-26)18-16-24(30)21-31-20-8-13-22-9-3-1-4-10-22/h1-6,9-12,19H,7-8,13-18,20-21H2", "smiles": "O=CCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc3ccccc3"}, {"compound_id": 3211091, "pref_name": "(HEXADECYLAMIDOPROPYL)TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "OJEDLJOFFJSLLI-UHFFFAOYSA-O", "inchi": "InChI=1S/C22H46N2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)23-20-18-21-24(2,3)4/h5-21H2,1-4H3/p+1", "smiles": "[Cl-].CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C"}, {"compound_id": 3457798, "pref_name": "O-BENZOYL-N'-[(1E)-4-METHYLPHENYLMETHYLIDENE]BENZOHYDRAZIDE", "inchikey": "OOKCHYRCDNUBSO-HZHRSRAPSA-N", "inchi": "InChI=1S/C22H18N2O2/c1-16-11-13-17(14-12-16)15-23-24-22(26)20-10-6-5-9-19(20)21(25)18-7-3-2-4-8-18/h2-15H,1H3,(H,24,26)/b23-15+", "smiles": "Cc1ccc(\\C=N\\NC(=O)c2ccccc2C(=O)c3ccccc3)cc1"}, {"compound_id": 3252123, "pref_name": "2-MORPHOLINO-5-(1H-PYRROL-1-YL)BENZOIC ACID", "inchikey": "ANQJKFVOUAXTCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O3/c18-15(19)13-11-12(16-5-1-2-6-16)3-4-14(13)17-7-9-20-10-8-17/h1-6,11H,7-10H2,(H,18,19)", "smiles": "C1COCCN1C2=C(C=C(C=C2)N3C=CC=C3)C(=O)O"}, {"compound_id": 3238911, "pref_name": "DIETHYL SULPHATE, COMPOUND WITH N,N-BIS[3-(DIMETHYLAMINO)PROPYL]OCTADECANAMIDE", "inchikey": "IAYOMLHYXQZYEK-UHFFFAOYSA-N", "inchi": "InChI=1/C28H59N3O.C4H10O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28(32)31(26-21-24-29(2)3)27-22-25-30(4)5;1-3-7-9(5,6)8-4-2/h6-27H2,1-5H3;3-4H2,1-2H3", "smiles": "O=C(N(CCCN(C)C)CCCN(C)C)CCCCCCCCCCCCCCCCC.O=S(=O)(OCC)OCC"}, {"compound_id": 3257842, "pref_name": "2-METHOXYBENZAMIDE", "inchikey": "MNWSGMTUGXNYHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H2,9,10)", "smiles": "COc1ccccc1C(=O)N"}, {"compound_id": 3213252, "pref_name": "1,4-BENZENEDIAMINE, 2,5-DIETHOXY-N-ETHYL-", "inchikey": "BTOXMNSTGQCTIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O2/c1-4-14-10-8-11(15-5-2)9(13)7-12(10)16-6-3/h7-8,14H,4-6,13H2,1-3H3", "smiles": "CCNc1cc(OCC)c(N)cc1OCC"}, {"compound_id": 3201306, "pref_name": "2-(2,6-DIMETHYLHEPTA-1,5-DIENYL)-4,5-DIMETHYL-1,3-DIOXOLANE", "inchikey": "XPCRVJQZWNHAQD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-10(2)7-6-8-11(3)9-14-15-12(4)13(5)16-14/h7,9,12-14H,6,8H2,1-5H3", "smiles": "O1C(OC(C)C1C)C=C(C)CCC=C(C)C"}, {"compound_id": 3447027, "pref_name": "N-(2-METHYLBUT-3-YN-2-YL)ISOBUTYRAMIDE", "inchikey": "IDTNCUZYHLQRAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO/c1-6-9(4,5)10-8(11)7(2)3/h1,7H,2-5H3,(H,10,11)", "smiles": "CC(C)C(=O)NC(C)(C)C#C"}, {"compound_id": 3221152, "pref_name": "PROSTAGLANDIN F2\u0391 1,9-LACTONE", "inchikey": "ZVWMOTMHZYWJPF-WTKFZEAQSA-N", "inchi": "InChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-16-17-10-7-4-5-8-11-20(23)24-19(17)14-18(16)22/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,18+,19-/m0/s1", "smiles": "CCCCCC(C=CC1C2CC=CCCCC(=O)OC2CC1O)O"}, {"compound_id": 3452693, "pref_name": "4-(4-(1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)VINYL)BENZOYLOXY)BUTYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE", "inchikey": "RENLJBFHUJZDKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H59NO5/c1-32-29-41-43(50(9,10)26-25-48(41,5)6)31-39(32)33(2)34-13-17-36(18-14-34)45(53)55-27-11-12-28-56-46(54)37-19-15-35(16-20-37)44(52)51-38-21-22-40-42(30-38)49(7,8)24-23-47(40,3)4/h13-22,29-31H,2,11-12,23-28H2,1,3-10H3,(H,51,52)", "smiles": "Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)OCCCCOC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C"}, {"compound_id": 3217045, "pref_name": "ISOBORNYL-3-METHYL BUTYRATE", "inchikey": "MPYYVGIJHREDBO-SLEUVZQESA-N", "inchi": "InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12-,15+/m0/s1", "smiles": "CC(C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C"}, {"compound_id": 3460147, "pref_name": "1-AMINO-3-[2-(4-METHYLPHENOXY)-6-METHOXYQUINOLIN-3-YL]PYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "FYLYTRRPYSXEKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20N6O2/c1-17-7-9-19(10-8-17)38-30-21(14-18-13-20(37-2)11-12-24(18)35-30)27-22(15-31)28(33)36-26-6-4-3-5-25(26)34-29(36)23(27)16-32/h3-14H,33H2,1-2H3", "smiles": "COc1ccc2nc(Oc3ccc(C)cc3)c(cc2c1)c4c(C#N)c(N)n5c6ccccc6nc5c4C#N"}, {"compound_id": 3200334, "pref_name": "1,12-DODECANEDIAMINE", "inchikey": "QFTYSVGGYOXFRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2", "smiles": "NCCCCCCCCCCCCN"}, {"compound_id": 3230444, "pref_name": "ALLANTOIN ASCORBATE", "inchikey": "HSPLOTPGQGADEG-GLIHYKARSA-N", "inchi": "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5-8,11H,1H2/t2-,5?,6?/m0/s1", "smiles": "NC(=O)NC1NC(=O)NC1=O.OC[C@H](O)C2OC(=C(O)C2=O)O"}, {"compound_id": 3438358, "pref_name": "(E)2-AMINO-4-(4-CHLOROPHENYL)-9-(4-CHLOROSTYRYL)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "QHTSYNBPPLWIAX-KGVSQERTSA-N", "inchi": "InChI=1S/C27H17Cl2N3O/c28-19-8-1-16(2-9-19)3-12-21-13-6-18-7-14-22-24(17-4-10-20(29)11-5-17)23(15-30)27(31)33-26(22)25(18)32-21/h1-14,24H,31H2/b12-3+", "smiles": "NC1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4ccc(\\C=C\\c5ccc(Cl)cc5)nc4c3O1"}, {"compound_id": 3446990, "pref_name": "N-(ISOQUINOLIN-1-YL)-5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "KKXPSZOKGHSMTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N6O2S/c1-10-9-11(2)22-15(18-10)19-16(20-22)25(23,24)21-14-13-6-4-3-5-12(13)7-8-17-14/h3-9H,1-2H3,(H,17,21)", "smiles": "Cc1cc(C)n2nc(nc2n1)S(=O)(=O)Nc3nccc4ccccc34"}, {"compound_id": 3237458, "pref_name": "CENTRAZENE", "inchikey": "WRINSSLBPNLASA-FOCLMDBBSA-N", "inchi": "InChI=1S/C14H16N4/c1-17(13-9-5-3-6-10-13)15-16-18(2)14-11-7-4-8-12-14/h3-12H,1-2H3/b16-15+", "smiles": "CN(N=NN(C)c1ccccc1)c2ccccc2"}, {"compound_id": 3197347, "pref_name": "CYPRAZEPAM", "inchikey": "CDAZYPQZWWYWDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)23(24)12-18(22-17)21-11-13-6-7-13/h1-5,8-10,13,24H,6-7,11-12H2", "smiles": "ON1CC(=NCC2CC2)N=C3C=CC(=CC3=C1c4ccccc4)Cl"}, {"compound_id": 3440777, "pref_name": "PROSULFOCARB", "inchikey": "NQLVQOSNDJXLKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3", "smiles": "CCCN(CCC)C(=O)SCc1ccccc1"}, {"compound_id": 3241421, "pref_name": "2-OCTYNOIC ACID, 2-PROPEN-1-YL ESTER", "inchikey": "YJHAHRNANWIZTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-7,10H2,1H3", "smiles": "CCCCCC#CC(=O)OCC=C"}, {"compound_id": 3195450, "pref_name": "HEX-2-YN-1-OL", "inchikey": "BTDWSZJDLLLTMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h7H,2-3,6H2,1H3", "smiles": "CCCC#CCO"}, {"compound_id": 3254832, "pref_name": "1-(O-CHLOROBENZYL)-1H-PYRROLE", "inchikey": "HEQHSFOPJKRGFK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10ClN/c12-11-6-2-1-5-10(11)9-13-7-3-4-8-13/h1-8H,9H2", "smiles": "ClC=1C=CC=CC1CN2C=CC=C2"}, {"compound_id": 3436359, "pref_name": "1-PHENYL-3-(1,3-DIMETHYL-2,4,6-PYRIMIDINETRIONE-5-YL)-5-(6-METHYL-4-OXO-4H-1-BENZOPYRAN-3-YL)PYRAZOLINE", "inchikey": "IABXAOAEAZNUCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N4O5/c1-14-9-10-20-16(11-14)22(30)17(13-34-20)19-12-18(26-29(19)15-7-5-4-6-8-15)21-23(31)27(2)25(33)28(3)24(21)32/h4-11,13,19,21H,12H2,1-3H3", "smiles": "CN1C(=O)C(C2=NN(C(C2)C3=COc4ccc(C)cc4C3=O)c5ccccc5)C(=O)N(C)C1=O"}, {"compound_id": 3197112, "pref_name": "1,2-DIBENZYL HYDROGEN BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "DCFMBJGEQFRYCO-UHFFFAOYSA-N", "inchi": "InChI=1/C23H18O6/c24-21(25)18-11-12-19(22(26)28-14-16-7-3-1-4-8-16)20(13-18)23(27)29-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,24,25)", "smiles": "O=C(O)C1=CC=C(C(=O)OCC=2C=CC=CC2)C(=C1)C(=O)OCC=3C=CC=CC3"}, {"compound_id": 3254519, "pref_name": "TITANIUM (III) CHLORIDE", "inchikey": "YONPGGFAJWQGJC-UHFFFAOYSA-K", "inchi": "InChI=1S/3ClH.Ti/h3*1H;/q;;;+3/p-3", "smiles": "Cl[Ti](Cl)Cl"}, {"compound_id": 3195179, "pref_name": "TRIPROPYLTIN ACETATE", "inchikey": "LSBFRYCHYLHPSU-UHFFFAOYSA-M", "inchi": "InChI=1/3C3H7.C2H4O2.Sn/c3*1-3-2;1-2(3)4;/h3*1,3H2,2H3;1H3,(H,3,4);/q;;;;+1/p-1/rC9H21Sn.C2H4O2/c1-4-7-10(8-5-2)9-6-3;1-2(3)4/h4-9H2,1-3H3;1H3,(H,3,4)/q+1;/p-1", "smiles": "O=C([O-])C.[Sn+](CCC)(CCC)CCC"}, {"compound_id": 3215687, "pref_name": "BENZALDEHYDE, 2,5-DIHYDROXY-", "inchikey": "CLFRCXCBWIQVRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H", "smiles": "C1=CC(=C(C=C1O)C=O)O"}, {"compound_id": 3460103, "pref_name": "1-(2-(4-CHLOROPHENYL)-1H-IMIDAZOL-1-YL)-3-(NAPHTHALEN-1-YL)THIOUREA", "inchikey": "CDRVZJGHAFPWKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN4S/c21-16-10-8-15(9-11-16)19-22-12-13-25(19)24-20(26)23-18-7-3-5-14-4-1-2-6-17(14)18/h1-13H,(H2,23,24,26)", "smiles": "Clc1ccc(cc1)c2nccn2NC(=S)Nc3cccc4ccccc34"}, {"compound_id": 3429496, "pref_name": "(S)-2-(5-(3-(4-(1H-1,2,4-TRIAZOL-1-YL)PHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "AOZIYHRDHCZRJS-KRWDZBQOSA-N", "inchi": "InChI=1S/C22H23N3O4/c26-22(27)13-17-3-2-16-12-20(8-9-21(16)17)29-11-1-10-28-19-6-4-18(5-7-19)25-15-23-14-24-25/h4-9,12,14-15,17H,1-3,10-11,13H2,(H,26,27)/t17-/m0/s1", "smiles": "OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)n4cncn4)ccc12"}, {"compound_id": 3450876, "pref_name": "N-ACETYL-3-ETHYL-1-METHYL-N-(4-(4-(METHYLTHIO)PHENOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "IAYUNRFRBRLBTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O3S/c1-5-18-14-22(25(3)24-18)23(28)26(16(2)27)15-17-6-8-19(9-7-17)29-20-10-12-21(30-4)13-11-20/h6-14H,5,15H2,1-4H3", "smiles": "CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(SC)cc3)cc2)C(=O)C)n(C)n1"}, {"compound_id": 2128131, "pref_name": "SARACATINIB", "inchikey": "OUKYUETWWIPKQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)", "smiles": "CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1"}, {"compound_id": 3216875, "pref_name": "4-(4-METHYLPENTEN-3-YL)CYCLOHEX-3-ENE-1-METHANOL", "inchikey": "VUSLNBHTGSEFRW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-4-13(10(2)3)12-7-5-11(9-14)6-8-12/h4,7,10-11,13-14H,1,5-6,8-9H2,2-3H3", "smiles": "OCC1CC=C(CC1)C(C=C)C(C)C"}, {"compound_id": 3194534, "pref_name": "ANTHRACENE, 9,10-DIPHENYL-", "inchikey": "FCNCGHJSNVOIKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25/h1-18H", "smiles": "c1ccc(cc1)c1c2ccccc2c(c2ccccc2)c2c1cccc2"}, {"compound_id": 3436390, "pref_name": "5,5-DIMETHYL-2-(N-2-NITRO-PHENYLUREIDO)-1,3,2-DIAZAPHOSPHORINANE-2-OXIDE", "inchikey": "OFIJEGSUDJSKME-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N5O4P/c1-12(2)7-13-22(21,14-8-12)16-11(18)15-9-5-3-4-6-10(9)17(19)20/h3-6H,7-8H2,1-2H3,(H4,13,14,15,16,18,21)", "smiles": "CC1(C)CNP(=O)(NC(=O)Nc2ccccc2[N+](=O)[O-])NC1"}, {"compound_id": 3243936, "pref_name": "2,3-DIHYDRO-2,2-DIMETHYL-3-OXO-7-BENZOFURANOL", "inchikey": "XLZCZWCXCBPEJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-10(2)9(12)6-4-3-5-7(11)8(6)13-10/h3-5,11H,1-2H3", "smiles": "CC1(C)Oc2c(O)cccc2C1=O"}, {"compound_id": 3237100, "pref_name": "6,7,8,8A-TETRAHYDRO-2,5,5,8A-TETRAMETHYL-5H-1-BENZOPYRAN", "inchikey": "KYOSLSFHZKIUEM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h6-7H,5,8-9H2,1-4H3", "smiles": "O1C(=CC=C2C1(C)CCCC2(C)C)C"}, {"compound_id": 3447821, "pref_name": "2-(4-CHLORO-2-FLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-3-(TRIMETHYLSILYL)PROPAN-2-OL", "inchikey": "OTCYVKMACQAHGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19ClFN3OSi/c1-21(2,3)8-14(20,7-19-10-17-9-18-19)12-5-4-11(15)6-13(12)16/h4-6,9-10,20H,7-8H2,1-3H3", "smiles": "C[Si](C)(C)CC(O)(Cn1cncn1)c2ccc(Cl)cc2F"}, {"compound_id": 3231649, "pref_name": "N,N-BIS(2,4-DINITROPHENYL)-L-HISTIDINE", "inchikey": "DYPVFKXVTXSSTH-KRWDZBQOSA-N", "inchi": "InChI=1S/C18H13N7O10/c26-18(27)17(5-10-8-19-9-20-10)21(13-3-1-11(22(28)29)6-15(13)24(32)33)14-4-2-12(23(30)31)7-16(14)25(34)35/h1-4,6-9,17H,5H2,(H,19,20)(H,26,27)/t17-/m0/s1", "smiles": "OC(=O)[C@H](Cc1cnc[nH]1)N(c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3197625, "pref_name": "SODIUM 2-CHLORO-5-[[5-HYDROXY-4-[(2-HYDROXY-1-NAPHTHYL)AZO]-O-TOLYL]AZO]BENZENESULPHONATE", "inchikey": "FVHLRYJLFWZJDH-UHFFFAOYSA-M", "inchi": "InChI=1/C23H17ClN4O5S.Na/c1-13-10-19(27-28-23-16-5-3-2-4-14(16)6-9-20(23)29)21(30)12-18(13)26-25-15-7-8-17(24)22(11-15)34(31,32)33;/h2-12,29-30H,1H3,(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(N=NC2=CC(O)=C(N=NC3=C(O)C=CC=4C=CC=CC43)C=C2C)=CC=C1Cl"}, {"compound_id": 3258279, "pref_name": "4-[(4-AMINOCYCLOHEXYL)METHYL]-2-METHYLCYCLOHEXYLAMINE", "inchikey": "CBFPZYGJWADJNC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28N2/c1-10-8-12(4-7-14(10)16)9-11-2-5-13(15)6-3-11/h10-14H,2-9,15-16H2,1H3", "smiles": "NC1CCC(CC1)CC2CCC(N)C(C)C2"}, {"compound_id": 3214797, "pref_name": "6-METHYLERGOLINE-8\u00df-CARBOXYLIC ACID", "inchikey": "ORBSYPFBZQJNJE-MPKXVKKWSA-N", "inchi": "InChI=1/C16H18N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-4,7,10,12,14,17H,5-6,8H2,1H3,(H,19,20)", "smiles": "O=C(O)C1CN(C)C2CC3=CNC4=CC=CC(=C43)C2C1"}, {"compound_id": 3450161, "pref_name": "(1S,2S,5S,6S,7R,8R,9R,12R)-5,12-BIS(ACETYLOXY)-6-[(ACETYLOXY)METHYL]-2-HYDROXY-8-(4-METHOXYBUTYL)-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "XYCZNRYBPBOAAH-SQRWVWNNSA-N", "inchi": "InChI=1S/C33H46O11/c1-20(34)40-19-32-25(41-21(2)35)16-17-31(6,38)33(32)28(42-22(3)36)26(30(4,5)44-33)24(15-11-12-18-39-7)27(32)43-29(37)23-13-9-8-10-14-23/h8-10,13-14,24-28,38H,11-12,15-19H2,1-7H3/t24-,25+,26-,27-,28-,31+,32+,33+/m1/s1", "smiles": "COCCCC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]3(COC(=O)C)[C@H](CC[C@](C)(O)[C@]34OC(C)(C)[C@H]1[C@H]4OC(=O)C)OC(=O)C"}, {"compound_id": 3261552, "pref_name": "N,N,N-TRIMETHYLTETRADECAN-1-AMINIUM", "inchikey": "GLFDLEXFOHUASB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1", "smiles": "CCCCCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3234006, "pref_name": "FOMECIN A", "inchikey": "MGMUFSXXHCQPGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O5/c9-2-4-1-6(11)8(13)7(12)5(4)3-10/h1,3,9,11-13H,2H2", "smiles": "c1c(c(c(c(c1O)O)O)C=O)CO"}, {"compound_id": 3251281, "pref_name": "N-(3,4,5-TRIMETHOXYBENZYLIDENE)ANILINE", "inchikey": "JJPMRGWGWAUSRL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17NO3/c1-18-14-9-12(10-15(19-2)16(14)20-3)11-17-13-7-5-4-6-8-13/h4-11H,1-3H3", "smiles": "N(=CC=1C=C(OC)C(OC)=C(OC)C1)C=2C=CC=CC2"}, {"compound_id": 3194853, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 23 EO", "inchikey": "GZUWJUHSWVXLKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C63H128O24/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-65-20-22-67-24-26-69-28-30-71-32-34-73-36-38-75-40-42-77-44-46-79-48-50-81-52-54-83-56-58-85-60-62-87-63-61-86-59-57-84-55-53-82-51-49-80-47-45-78-43-41-76-39-37-74-35-33-72-31-29-70-27-25-68-23-21-66-19-17-64/h64H,2-63H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3259856, "pref_name": "ETHYL (S)-A-[(4-AMINOPHENYL)METHYL]-1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOLE-2-ACETATE", "inchikey": "RYROTMZMTMCWEP-INIZCTEOSA-N", "inchi": "InChI=1/C19H18N2O4/c1-2-25-19(24)16(11-12-7-9-13(20)10-8-12)21-17(22)14-5-3-4-6-15(14)18(21)23/h3-10,16H,2,11,20H2,1H3", "smiles": "O=C(OCC)C(N1C(=O)C=2C=CC=CC2C1=O)CC3=CC=C(N)C=C3"}, {"compound_id": 3196411, "pref_name": "CHOLESTEROL ISOCAPROATE", "inchikey": "VHRIXMXSBYDCAY-FLFWOSPYSA-N", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](OC(CCC(C)C)=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C"}, {"compound_id": 3242214, "pref_name": "2-TRIFLUOROMETHYLPHENOTHIAZINE", "inchikey": "RKGYJVASTMCSHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8F3NS/c14-13(15,16)8-5-6-12-10(7-8)17-9-3-1-2-4-11(9)18-12/h1-7,17H", "smiles": "FC(F)(F)C1=CC=C2SC=3C=CC=CC3NC2=C1"}, {"compound_id": 3214557, "pref_name": "FORMAMIDE, N-(HYDROXYMETHYL)-", "inchikey": "MNQOPPDTVHYCEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NO2/c4-1-3-2-5/h1,5H,2H2,(H,3,4)", "smiles": "OCNC=O"}, {"compound_id": 3229808, "pref_name": "BENZOIC ACID, 5-[[4-[(2-AMINO-3-HYDROXY-6-SULFO-1-NAPHTHALENYL)AZO][1,1-BIPHENYL]-4-YL]AZO]-2-HYDROXY-, DISODIUM SALT", "inchikey": "AWTUKWMLDPIWTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClNO3/c1-17(2)8-12-16(14(21)9-17)13(20)7-15(22)19(12)11-5-3-4-10(18)6-11/h3-6H,7-9H2,1-2H3", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C(=CC2=O)O)c3cccc(Cl)c3"}, {"compound_id": 2323841, "pref_name": "DOTA-NOC", "inchikey": "PZCJTYVWTGPGOH-OKVMNLLFSA-N", "inchi": 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"OC(=O)c1cnc(Cl)s1"}, {"compound_id": 3210013, "pref_name": "4-OXO-4-((4-((2-PYRIDYLAMINO)SULPHONYL)PHENYL)AMINO)BUTYRIC ACID", "inchikey": "CGGZDBFPDDGFMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O5S/c19-14(8-9-15(20)21)17-11-4-6-12(7-5-11)24(22,23)18-13-3-1-2-10-16-13/h1-7,10H,8-9H2,(H,16,18)(H,17,19)(H,20,21)", "smiles": "OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccc1"}, {"compound_id": 3454014, "pref_name": "(R)-BUTYL 2-(4-(5-CHLORO-3-FLUOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "WAHCDVGKSSIALI-GFCCVEGCSA-N", "inchi": "InChI=1S/C18H19ClFNO4/c1-3-4-9-23-18(22)12(2)24-14-5-7-15(8-6-14)25-17-16(20)10-13(19)11-21-17/h5-8,10-12H,3-4,9H2,1-2H3/t12-/m1/s1", "smiles": "CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1"}, {"compound_id": 3241087, "pref_name": "ETHYL (2-HYDROXYPHENYL)ACETATE", "inchikey": "XTRBBJJVAIWTPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-2-13-10(12)7-8-5-3-4-6-9(8)11/h3-6,11H,2,7H2,1H3", "smiles": "CCOC(=O)Cc1c(O)cccc1"}, {"compound_id": 3442929, "pref_name": "6-(2'-PHENYL-1H-INDOL-3'-YL)-2-4-DITHIOXO-1,2,3,4,-TETRAHYDROPYRIMIDIN-5-CARBONITRILE", "inchikey": "FBCMJTQJIMZSLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12N4S2/c20-10-13-17(22-19(25)23-18(13)24)15-12-8-4-5-9-14(12)21-16(15)11-6-2-1-3-7-11/h1-9,21H,(H2,22,23,24,25)", "smiles": "S=C1NC(=S)C(=C(N1)c2c([nH]c3ccccc23)c4ccccc4)C#N"}, {"compound_id": 3245980, "pref_name": "5-NITROISOQUINOLINE", "inchikey": "PYGMPFQCCWBTJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H", "smiles": "[O-][N+](=O)c1cccc2cnccc12"}, {"compound_id": 3202496, "pref_name": "METHYL (2H)FORMATE", "inchikey": "TZIHFWKZFHZASV-VMNATFBRSA-N", "inchi": "InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3/i2D", "smiles": "[2H]C(=O)OC"}, {"compound_id": 3122929, "pref_name": "DNDI-0690", "inchikey": "USIKCXQLXHGVDD-OAHLLOKOSA-N", "inchi": "InChI=1S/C18H15FN4O4/c19-13-3-1-12(2-4-13)16-6-5-14(9-20-16)26-11-15-7-8-22-10-17(23(24)25)21-18(22)27-15/h1-6,9-10,15H,7-8,11H2/t15-/m1/s1", "smiles": "O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(-c3ccc(F)cc3)nc1)CC2"}, {"compound_id": 2123801, "pref_name": "ELETRIPTAN HYDROBROMIDE", "inchikey": "UTINOWOSWSPFLJ-FSRHSHDFSA-N", "inchi": "InChI=1S/C22H26N2O2S.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t19-;/m1./s1", "smiles": "Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12"}, {"compound_id": 3228775, "pref_name": "5H-INDENO(1,2-B)PYRIDIN-5-ONE", "inchikey": "LAHFQGLEIGIEMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7NO/c14-12-9-5-2-1-4-8(9)11-10(12)6-3-7-13-11/h1-7H", "smiles": "O=C1c2cccnc2c2c1cccc2"}, {"compound_id": 3443648, "pref_name": "4-CYANO-1-(4-(2-FLUOROPHENYL)PIPERAZIN-YL)-3-PHENYLPYRIDO[1,2-A]BENZIMIDAZOLE-8-CARBOXYLIC ACID", "inchikey": "DIHPAJGAYFGLAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H22FN5O2/c30-23-8-4-5-9-25(23)33-12-14-34(15-13-33)27-17-21(19-6-2-1-3-7-19)22(18-31)28-32-24-11-10-20(29(36)37)16-26(24)35(27)28/h1-11,16-17H,12-15H2,(H,36,37)", "smiles": "OC(=O)c1ccc2nc3c(C#N)c(cc(N4CCN(CC4)c5ccccc5F)n3c2c1)c6ccccc6"}, {"compound_id": 3200060, "pref_name": "CROTONIAZIDE", "inchikey": "OPDMWUYBTUHESO-XWOLEAKPSA-N", "inchi": "InChI=1S/C10H11N3O/c1-2-3-6-12-13-10(14)9-4-7-11-8-5-9/h2-5,7-8H,6H2,1H3/b3-2?,13-12+", "smiles": "CC=CC=NNC(=O)c1ccncc1"}, {"compound_id": 3230672, "pref_name": "OCTANEDIOIC ACID", "inchikey": "TYFQFVWCELRYAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)", "smiles": "C(CCCC(=O)O)CCC(=O)O"}, {"compound_id": 3241742, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 3-AMINO-4-[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AZO]-", "inchikey": "JWBAKTMKKFYQDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O12S4/c19-17-16(36(27,28)29)10-11-9-14(35(24,25)26)5-6-15(11)18(17)21-20-12-1-3-13(4-2-12)34(22,23)8-7-33-37(30,31)32/h1-6,9-10H,7-8,19H2,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b21-20+", "smiles": "Nc1c(N=Nc2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3244983, "pref_name": "FENCHOL", "inchikey": "IAIHUHQCLTYTSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1", "smiles": "CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O"}, {"compound_id": 3196715, "pref_name": "2-(2-FORMYL-4-NITROPHENOXY)HEXANOIC ACID", "inchikey": "BQZBIATZHUXDFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO6/c1-2-3-4-12(13(16)17)20-11-6-5-10(14(18)19)7-9(11)8-15/h5-8,12H,2-4H2,1H3,(H,16,17)", "smiles": "CCCCC(Oc1ccc(cc1C=O)[N+]([O-])=O)C(O)=O"}, {"compound_id": 3248885, "pref_name": "TRIBROMOCYCLODODECENE", "inchikey": "XMKLLTGRRSJYIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19Br3/c13-10-6-4-2-1-3-5-7-11(14)12(15)9-8-10/h3,5,10-12H,1-2,4,6-9H2", "smiles": "BrC1CCCCC=CCC(Br)C(Br)CC1"}, {"compound_id": 3244358, "pref_name": "PIPOSULFAN", "inchikey": "NUKCGLDCWQXYOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N2O8S2/c1-23(17,18)21-9-3-11(15)13-5-7-14(8-6-13)12(16)4-10-22-24(2,19)20/h3-10H2,1-2H3", "smiles": "C[S](=O)(=O)OCCC(=O)N1CCN(CC1)C(=O)CCO[S](C)(=O)=O"}, {"compound_id": 3444806, "pref_name": "5-(((2-(1H-INDOL-3-YL)ETHYL)(PHENETHYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "GXALFSGMDXYEMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N2O2/c1-30-26-12-11-21(17-25(26)29)19-28(15-13-20-7-3-2-4-8-20)16-14-22-18-27-24-10-6-5-9-23(22)24/h2-12,17-18,27,29H,13-16,19H2,1H3", "smiles": "COc1ccc(CN(CCc2ccccc2)CCc3c[nH]c4ccccc34)cc1O"}, {"compound_id": 3427268, "pref_name": "4-CHLORO-2-(4-(2-(7,9-DIOXO-8-AZASPIRO[4.5]DECAN-8-YL)ETHYL)PIPERAZIN-1-YL)BENZONITRILE ", "inchikey": "GUJILKGAXBCELS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27ClN4O2/c23-18-4-3-17(16-24)19(13-18)26-10-7-25(8-11-26)9-12-27-20(28)14-22(15-21(27)29)5-1-2-6-22/h3-4,13H,1-2,5-12,14-15H2", "smiles": "Clc1ccc(C#N)c(c1)N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2"}, {"compound_id": 3238445, "pref_name": "1-HEPTADECANAMINE, N,N-DIMETHYL-", "inchikey": "WCVHUIPWSPEOIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h4-19H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCN(C)C"}, {"compound_id": 3430763, "pref_name": "2-(2-(4-(4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)PHENOXY)ETHYLAMINO)-N-METHYLACETAMIDE", "inchikey": "SSJLKPMRPVKRDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6O3/c1-26-21(31)13-27-10-11-33-18-8-6-17(7-9-18)30-14-20(16-4-3-5-19(12-16)32-2)22-23(25)28-15-29-24(22)30/h3-9,12,14-15,27H,10-11,13H2,1-2H3,(H,26,31)(H2,25,28,29)", "smiles": "CNC(=O)CNCCOc1ccc(cc1)n2cc(c3cccc(OC)c3)c4c(N)ncnc24"}, {"compound_id": 2323962, "pref_name": "ENISAMIUM", "inchikey": "QOEJDHLJOKRPJG-UHFFFAOYSA-O", "inchi": "InChI=1S/C14H14N2O/c1-16-9-7-13(8-10-16)14(17)15-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/p+1", "smiles": "C[n+]1ccc(C(=O)NCc2ccccc2)cc1"}, {"compound_id": 3246838, "pref_name": "[S(R*,R*)]-1-PHENYLGLYCEROL", "inchikey": "CCFAGRVEHSCROQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c10-6-8(11)9(12)7-4-2-1-3-5-7/h1-5,8-12H,6H2", "smiles": "OCC(O)C(O)c1ccccc1"}, {"compound_id": 2319197, "pref_name": "CROBENETINE", "inchikey": "VCCBCXVFGHTDQN-UODBTFMRSA-N", "inchi": "InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25-/m0/s1", "smiles": "C[C@@H](CN1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1"}, {"compound_id": 3454646, "pref_name": "5-(4-BROMOPHENYLIMINO)-3,4-DIETHYL-1,3,4-THIADIAZOLIDINE-2-THIONE", "inchikey": "NJRBUPKWLQUDOC-KAMYIIQDSA-N", "inchi": "InChI=1S/C12H14BrN3S2/c1-3-15-11(18-12(17)16(15)4-2)14-10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3/b14-11-", "smiles": "CCN1N(CC)\\C(=N\\c2ccc(Br)cc2)\\SC1=S"}, {"compound_id": 3254619, "pref_name": "BUTANAMIDE, N-[4-(4-MORPHOLINYL)PHENYL]-3-OXO-", "inchikey": "GJWXWJLLFSYCIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O3/c1-11(17)10-14(18)15-12-2-4-13(5-3-12)16-6-8-19-9-7-16/h2-5H,6-10H2,1H3,(H,15,18)", "smiles": "CC(=O)CC(=O)Nc1ccc(cc1)N1CCOCC1"}, {"compound_id": 3241154, "pref_name": "1-OCTANAMINE, N,N-DIOCTYL-, BRANCHED", "inchikey": "CXZRAXNXPJFXPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H53N/c1-8-12-13-14-15-16-19-26(21-23(7)24(9-2)10-3)20-17-18-25(11-4)22(5)6/h22-25H,8-21H2,1-7H3", "smiles": "CCCCCCCCN(CCCC(CC)C(C)C)CC(C)C(CC)CC"}, {"compound_id": 3243175, "pref_name": "DIPENTENEDIMERCAPTAN", "inchikey": "SUNXFMPZAFGPFW-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H20S2/c1-7-3-4-9(5-10(7)12)8(2)6-11/h7-12H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1", "smiles": "CC(CS)C1CCC(C)C(S)C1"}, {"compound_id": 3238080, "pref_name": "11\u00df,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 21-HEPTANOATE", "inchikey": "QITCVLFQEFWECI-SLPNHVECSA-N", "inchi": "InChI=1/C28H42O6/c1-4-5-6-7-8-24(32)34-17-23(31)28(33)14-12-21-20-10-9-18-15-19(29)11-13-26(18,2)25(20)22(30)16-27(21,28)3/h15,20-22,25,30,33H,4-14,16-17H2,1-3H3", "smiles": "O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)CCCCCC"}, {"compound_id": 3255994, "pref_name": "TRIETHYLTIN IODIDE", "inchikey": "PRFPAWZEYOPUKM-UHFFFAOYSA-M", "inchi": "InChI=1S/3C2H5.HI.Sn/c3*1-2;;/h3*1H2,2H3;1H;/q;;;;+1/p-1", "smiles": "[I]|[Sn](CC)(CC)CC"}, {"compound_id": 3242504, "pref_name": "2-HYDROXYETHYL METHACRYLATE", "inchikey": "WOBHKFSMXKNTIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCCO"}, {"compound_id": 3204069, "pref_name": "4-HYDROXYINDOLE", "inchikey": "NLMQHXUGJIAKTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H", "smiles": "Oc1cccc2[nH]ccc12"}, {"compound_id": 3224197, "pref_name": "FLUORODIFEN", "inchikey": "HHMCAJWVGYGUEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H", "smiles": "c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3432305, "pref_name": "CARABROL", "inchikey": "FDFBRCKWUMZDTG-AYWPFRTFSA-N", "inchi": "InChI=1S/C16H24O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h9,11-13,17H,2,5-8H2,1,3-4H3/t9-,11+,12+,13-,15-,16+/m0/s1", "smiles": "C[C@H](O)CC[C@H]1[C@]2(C)C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C"}, {"compound_id": 3220340, "pref_name": "BENZALDEHYDE, 2-BROMO-", "inchikey": "NDOPHXWIAZIXPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrO/c8-7-4-2-1-3-6(7)5-9/h1-5H", "smiles": "Brc1c(C=O)cccc1"}, {"compound_id": 3242980, "pref_name": "METHYL 2-METHYL-3-MERCAPTOPROPIONATE", "inchikey": "PXSVQMKXJZTWPN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2S/c1-4(3-8)5(6)7-2/h4,8H,3H2,1-2H3", "smiles": "O=C(OC)C(C)CS"}, {"compound_id": 3254333, "pref_name": "1-ETHYL-2-[(3-ETHYL-4-PHENYL-3H-OXAZOL-2-YLIDENE)METHYL]QUINOLINIUM IODIDE", "inchikey": "QELUHEHBCSOZOG-UHFFFAOYSA-M", "inchi": "InChI=1/C23H23N2O.HI/c1-3-24-20(15-14-19-12-8-9-13-21(19)24)16-23-25(4-2)22(17-26-23)18-10-6-5-7-11-18;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].O1C=C(C=2C=CC=CC2)N(C1=CC=3C=CC=4C=CC=CC4[N+]3CC)CC"}, {"compound_id": 3220388, "pref_name": "9H-CARBAZOLE, 4-(2-OXIRANYLMETHOXY)-", "inchikey": "SVWKIGRDISDRLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c1-2-5-12-11(4-1)15-13(16-12)6-3-7-14(15)18-9-10-8-17-10/h1-7,10,16H,8-9H2", "smiles": "C(Oc1cccc2[nH]c3ccccc3c12)C1CO1"}, {"compound_id": 3246333, "pref_name": "BENZENESULFONAMIDE, 4-CHLORO-3-NITRO-N-PHENYL-", "inchikey": "BEEGBBKQFMABPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClN2O4S/c13-11-7-6-10(8-12(11)15(16)17)20(18,19)14-9-4-2-1-3-5-9/h1-8,14H", "smiles": "[O-][N+](=O)c1c(Cl)ccc(c1)S(=O)(=O)Nc1ccccc1"}, {"compound_id": 3221374, "pref_name": "O-HYDRAZINOBENZENESULPHONIC ACID", "inchikey": "NNUQEZBWGDSLCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)", "smiles": "NNc1ccccc1S(=O)(=O)O"}, {"compound_id": 2125447, "pref_name": "THIETHYLPERAZINE MALEATE", "inchikey": "RVBRTNPNFYFDMZ-SPIKMXEPSA-N", "inchi": "InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-", "smiles": "CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 2126041, "pref_name": "BMS-986020", "inchikey": "GQBRZBHEPUQRPL-LJQANCHMSA-N", "inchi": "InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1", "smiles": "Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1"}, {"compound_id": 3257301, "pref_name": "P-CHLOROPHENYL 2-CHLORO-1,1,2-TRIFLUOROETHYL SULPHONE", 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2-METHOXY-1-PHENOXY-4-(2-PROPENYL)-", "inchikey": "JXCFPQRFQYEEGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O2/c1-3-7-13-10-11-15(16(12-13)17-2)18-14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3", "smiles": "COc1c(Oc2ccccc2)ccc(CC=C)c1"}, {"compound_id": 3445015, "pref_name": "2-HYDROXYETHYL 1-(2-(4-ISOBUTYLPHENYL)PROPANOYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "UEEWWZTXTMHYOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29NO4/c1-14(2)13-16-6-8-17(9-7-16)15(3)19(23)21-10-4-5-18(21)20(24)25-12-11-22/h6-9,14-15,18,22H,4-5,10-13H2,1-3H3", "smiles": "CC(C)Cc1ccc(cc1)C(C)C(=O)N2CCCC2C(=O)OCCO"}, {"compound_id": 3262052, "pref_name": "BICYCLO[3.1.0]HEXAN-2-OL, 2-METHYL-5-(1-METHYLETHYL)-", "inchikey": "KXSDPILWMGFJMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10+/m0/s1", "smiles": "CC(C)[C@]12CC[C@@](C)(O)[C@@H]1C2"}, {"compound_id": 2133996, "pref_name": "TETRACAINE", "inchikey": "GKCBAIGFKIBETG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3", "smiles": "CCCCNc1ccc(C(=O)OCCN(C)C)cc1"}, {"compound_id": 3441605, "pref_name": "(Z)-13-(PYRIDIN-3-YLMETHOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "DRKNEQMTLJRIOS-NMWGTECJSA-N", "inchi": "InChI=1S/C20H31N3O2/c24-20-12-8-6-4-2-1-3-5-7-11-19(13-15-22-20)23-25-17-18-10-9-14-21-16-18/h9-10,14,16H,1-8,11-13,15,17H2,(H,22,24)/b23-19-", "smiles": "O=C1CCCCCCCCCC\\C(=N\\OCc2cccnc2)\\CCN1"}, {"compound_id": 3215871, "pref_name": "1-[1,3,3,6-TETRAMETHYL-1-(PROPAN-2-YL)-2,3-DIHYDRO-1H-INDEN-5-YL]ETHAN-1-ONE", "inchikey": "HADLISHZBKJUMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O/c1-11(2)18(7)10-17(5,6)15-9-14(13(4)19)12(3)8-16(15)18/h8-9,11H,10H2,1-7H3", "smiles": "CC(C)C1(C)CC(C)(C)c2cc(C(C)=O)c(C)cc12"}, {"compound_id": 3220357, "pref_name": "3-NITRO-P-ACETOPHENETIDE", "inchikey": "UOIPFPSGIAWJAQ-UHFFFAOYSA-N", "inchi": 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"ZYAHJRHHDCHNMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h3-4,10H,5-8H2,1-2H3,(H,15,16)", "smiles": "CN1C(=O)N(CC2CCC=CC2)c3nc(C)[nH]c3C1=O"}, {"compound_id": 3196700, "pref_name": "N,N'-DIETHYLCARBANILIDE", "inchikey": "PZIMIYVOZBTARW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3", "smiles": "CCN(C(=O)N(CC)c1ccccc1)c1ccccc1"}, {"compound_id": 3448744, "pref_name": "(Z)-(4-CHLOROPHENYL)(2-(4-(TRIFLUOROMETHYL)BENZYLOXY)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "DNSWBHCVWLEDFJ-MEFGMAGPSA-N", "inchi": "InChI=1S/C22H17ClF3NO2/c1-28-27-21(16-8-12-18(23)13-9-16)19-4-2-3-5-20(19)29-14-15-6-10-17(11-7-15)22(24,25)26/h2-13H,14H2,1H3/b27-21-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2OCc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3240396, "pref_name": "1,1'-ISOPROPYLIDENEBIS[4-(1,1,2,2-TETRAFLUOROETHOXY)BENZENE]", "inchikey": "NILNWNGNABYYHH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H16F8O2/c1-17(2,11-3-7-13(8-4-11)28-18(24,25)15(20)21)12-5-9-14(10-6-12)29-19(26,27)16(22)23/h3-10,15-16H,1-2H3", "smiles": "FC(F)C(F)(F)OC1=CC=C(C=C1)C(C2=CC=C(OC(F)(F)C(F)F)C=C2)(C)C"}, {"compound_id": 3235026, "pref_name": "1,3-DIETHYL-2-THIOBARBITURIC ACID", "inchikey": "SHBTUGJAKBRBBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3", "smiles": "CCN1C(=O)CC(=O)N(CC)C1=S"}, {"compound_id": 3250761, "pref_name": "11-H-PERFLUOROUNDECANOIC ACID", "inchikey": "MMYNPHSPRPZSSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H2F20O2/c12-1(13)3(14,15)5(18,19)7(22,23)9(26,27)11(30,31)10(28,29)8(24,25)6(20,21)4(16,17)2(32)33/h1H,(H,32,33)", "smiles": "O=C(C(C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3239887, "pref_name": "ETHANOL, 2,2'-[1,2-ETHANEDIYLBIS(THIO)]BIS-", "inchikey": "PDHFSBXFZGYBIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2S2/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2", "smiles": 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"CC(C)COC(=O)CCSCCC(=O)OCC(C)C"}, {"compound_id": 3457359, "pref_name": "4-(3-(2,4-DICHLOROPHENYL)-1-PHENYL-4,5-DIHYDRO-1HPYRAZOL-5-YL)-1,3-DIPHENYL-1H-PYRAZOLE", "inchikey": "ZLPBCELDADPGLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22Cl2N4/c31-22-16-17-25(27(32)18-22)28-19-29(36(33-28)24-14-8-3-9-15-24)26-20-35(23-12-6-2-7-13-23)34-30(26)21-10-4-1-5-11-21/h1-18,20,29H,19H2", "smiles": "Clc1ccc(C2=NN(C(C2)c3cn(nc3c4ccccc4)c5ccccc5)c6ccccc6)c(Cl)c1"}, {"compound_id": 3248845, "pref_name": "TRANS-BUTOXY-4-(4-PENTYLCYCLOHEXYL)BENZENE", "inchikey": "UFZFIGQTSGIKME-UHFFFAOYSA-N", "inchi": "InChI=1/C21H34O/c1-3-5-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-6-4-2/h13-16,18-19H,3-12,17H2,1-2H3", "smiles": "O(C1=CC=C(C=C1)C2CCC(CCCCC)CC2)CCCC"}, {"compound_id": 3203377, "pref_name": "ISOBUTYL 3,4-EPOXYBUTYRATE", "inchikey": "KLQCEQLRGRMLBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-6(2)4-11-8(9)3-7-5-10-7/h6-7H,3-5H2,1-2H3", "smiles": "CC(C)COC(=O)CC1CO1"}, {"compound_id": 3223889, "pref_name": "CYCLOPENTANE-1,3-DIOL", "inchikey": "NUUPJBRGQCEZSI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2/c6-4-1-2-5(7)3-4/h4-7H,1-3H2", "smiles": "OC1CCC(O)C1"}, {"compound_id": 3209575, "pref_name": "TIOCARLIDE", "inchikey": "BWBONKHPVHMQHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28)", "smiles": "CC(C)CCOc1ccc(NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1"}, {"compound_id": 3224167, "pref_name": "3-PENTANAMINE, 2,4-DIMETHYL-", "inchikey": "FATQVQVMXNESGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17N/c1-5(2)7(8)6(3)4/h5-7H,8H2,1-4H3", "smiles": "CC(C)C(N)C(C)C"}, {"compound_id": 2319687, "pref_name": "MAGNESIUM TRISILICATE", "inchikey": "GXGAKHNRMVGRPK-UHFFFAOYSA-N", "inchi": "InChI=1S/2Mg.O8Si3/c;;1-9(2)7-11(5,6)8-10(3)4/q2*+2;-4", "smiles": "O=[Si]([O-])O[Si]([O-])([O-])O[Si](=O)[O-].[Mg+2].[Mg+2]"}, {"compound_id": 2319624, "pref_name": "LONAPRISAN", "inchikey": "VHZPUDNSVGRVMB-RXDLHWJPSA-N", "inchi": "InChI=1S/C28H29F5O3/c1-15(34)16-3-5-17(6-4-16)22-14-25(2)23(11-12-26(25,36)27(29,30)28(31,32)33)21-9-7-18-13-19(35)8-10-20(18)24(21)22/h3-6,13,21-23,36H,7-12,14H2,1-2H3/t21-,22+,23-,25-,26-/m0/s1", "smiles": "CC(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1"}, {"compound_id": 3246434, "pref_name": "5-[(1-ETHYLPYRROLIDIN-2-YLIDENE)ETHYLIDENE]DIHYDRO-1,3-DIMETHYL-2-THIOXO-1H,5H-PYRIMIDINE-4,6-DIONE", "inchikey": "KLYFADFDIJGCMP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19N3O2S/c1-4-17-9-5-6-10(17)7-8-11-12(18)15(2)14(20)16(3)13(11)19/h7-8H,4-6,9H2,1-3H3", "smiles": "O=C1C(=CC=C2N(CC)CCC2)C(=O)N(C(=S)N1C)C"}, {"compound_id": 3459736, "pref_name": "4-(4-BROMOPHENYL)-3-(3-CHLOROPHENYL)-1-((DIETHYLAMINO)METHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "HAEFIWPTXUJIOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20BrClN4S/c1-3-23(4-2)13-24-19(26)25(17-10-8-15(20)9-11-17)18(22-24)14-6-5-7-16(21)12-14/h5-12H,3-4,13H2,1-2H3", "smiles": "CCN(CC)CN1N=C(N(C1=S)c2ccc(Br)cc2)c3cccc(Cl)c3"}, {"compound_id": 3428619, "pref_name": "TEBAQUINE", "inchikey": "ZXODOMROLXVJNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25Cl2N3O/c1-3-31(4-2)16-18-13-21(15-23(26(18)32)17-5-7-19(27)8-6-17)30-24-11-12-29-25-14-20(28)9-10-22(24)25/h5-15,32H,3-4,16H2,1-2H3,(H,29,30)", "smiles": "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(c1O)c4ccc(Cl)cc4"}, {"compound_id": 3454524, "pref_name": "N-(3-TRIFLUOROMETHYLPHENYL)-2-(3-TRIFLUOROMETHYLPHENYLAMINO)-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "JFHLGZTVCPGDOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20F6N2O3S/c1-20(2)11-17(29-15-7-3-5-13(9-15)21(23,24)25)19(18(31)12-20)34(32,33)30-16-8-4-6-14(10-16)22(26,27)28/h3-10,29-30H,11-12H2,1-2H3", "smiles": "CC1(C)CC(=O)C(=C(C1)Nc2cccc(c2)C(F)(F)F)S(=O)(=O)Nc3cccc(c3)C(F)(F)F"}, {"compound_id": 3243905, "pref_name": "CYCLOHEXENE, 1-METHOXY-", "inchikey": "HZFQGYWRFABYSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O/c1-8-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3", "smiles": "COC1=CCCCC1"}, {"compound_id": 3245419, "pref_name": "6-DEOXY-6-(FORMYLAMINO)-L-SORBOSE", "inchikey": "REYQKLHOAVJGBY-UBKIQSJTSA-N", "inchi": "InChI=1S/C7H13NO6/c9-2-5(12)7(14)6(13)4(11)1-8-3-10/h3-4,6-7,9,11,13-14H,1-2H2,(H,8,10)/t4-,6+,7+/m0/s1", "smiles": "OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)CNC=O"}, {"compound_id": 3202879, "pref_name": "ETHANOL, 2,2'-[(3-AMINOPHENYL)IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "LQMOHCBAOVGFMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O4/c1-11(17)19-8-6-16(7-9-20-12(2)18)14-5-3-4-13(15)10-14/h3-5,10H,6-9,15H2,1-2H3", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cc(N)ccc1"}, {"compound_id": 3258519, "pref_name": "QUINO[2,3-B]ACRIDINE-7,14-DIONE, 2,9-DICHLORO-5,12-DIHYDRO-", "inchikey": "XPZQBGDNVOHQIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10Cl2N2O2/c21-9-1-3-15-11(5-9)19(25)13-8-18-14(7-17(13)23-15)20(26)12-6-10(22)2-4-16(12)24-18/h1-8H,(H,23,25)(H,24,26)", "smiles": "Clc1ccc2[nH]c3cc4c(cc3c(=O)c2c1)[nH]c1ccc(Cl)cc1c4=O"}, {"compound_id": 3248184, "pref_name": "FENCARBAMIDE", "inchikey": "BZGIPVGCJGXQTA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24N2OS/c1-3-20(4-2)15-16-23-19(22)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3", "smiles": "O=C(SCCN(CC)CC)N(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3247644, "pref_name": "P-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)BENZENESULPHONAMIDE", "inchikey": "GLOOJKUWIGSFGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O3S/c1-7-6-10(14)13(12-7)8-2-4-9(5-3-8)17(11,15)16/h2-5H,6H2,1H3,(H2,11,15,16)", "smiles": "CC1=NN(C(=O)C1)c1ccc(cc1)S(=O)(=O)N"}, {"compound_id": 3242257, "pref_name": "3,3'-((3-METHYLPENTANE-1,5-DIYL)BIS(OXY))BISPROPYLAMINE", "inchikey": "YAGKYVUYEIAZDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28N2O2/c1-12(4-10-15-8-2-6-13)5-11-16-9-3-7-14/h12H,2-11,13-14H2,1H3", "smiles": "CC(CCOCCCN)CCOCCCN"}, {"compound_id": 3457082, "pref_name": "7-ETHOXY-6-METHOXY-2,2,5-TRIMETHYL-2H-CHROMENE", "inchikey": "DNCKBISYXNDIQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O3/c1-6-17-13-9-12-11(10(2)14(13)16-5)7-8-15(3,4)18-12/h7-9H,6H2,1-5H3", "smiles": "CCOc1cc2OC(C)(C)C=Cc2c(C)c1OC"}, {"compound_id": 3230007, "pref_name": "PHOSPHOROTHIOIC ACID, O,O,O-TRIPHENYL ESTERS, TERT-BU DERIVS", "inchikey": "ATEDZYPNONNYFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23O3PS/c1-22(2,3)18-11-10-16-21(17-18)25-26(27,23-19-12-6-4-7-13-19)24-20-14-8-5-9-15-20/h4-17H,1-3H3", "smiles": "CC(C)(C)c1cccc(OP(=S)(Oc2ccccc2)Oc2ccccc2)c1"}, {"compound_id": 2321880, "pref_name": "HEXAFLUORENIUM", "inchikey": "HDZAQYPYABGTCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H42N2/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3/q+2", "smiles": "C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21"}, {"compound_id": 3427841, "pref_name": "ALPHA-TERTHIENYL", "inchikey": "KXSFECAJUBPPFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H", "smiles": "c1csc(c1)c2ccc(s2)c3cccs3"}, {"compound_id": 3429789, "pref_name": "1-BUTANESULFONAMID-N,N'-1,2-ETHANEDIYLBIS ", "inchikey": "SCKHPZKEBNYBFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2O4S2/c1-3-5-9-17(13,14)11-7-8-12-18(15,16)10-6-4-2/h11-12H,3-10H2,1-2H3", "smiles": "CCCCS(=O)(=O)NCCNS(=O)(=O)CCCC"}, {"compound_id": 2122912, "pref_name": "ALFUZOSIN HYDROCHLORIDE", "inchikey": "YTNKWDJILNVLGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H", "smiles": "COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl"}, {"compound_id": 3258084, "pref_name": "PYRIDOXINE 4,5-DICAPRYLATE", "inchikey": "IVCPRWHRGQGMPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H39NO5/c1-4-6-8-10-12-14-22(27)29-18-21-20(17-26)16-25-19(3)24(21)30-23(28)15-13-11-9-7-5-2/h16,26H,4-15,17-18H2,1-3H3", "smiles": "CCCCCCCC(=O)OCc1c(OC(=O)CCCCCCC)c(C)ncc1CO"}, {"compound_id": 3433406, "pref_name": "2-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]ACETIC ACID 1,1-DIMETHYLETHYL ESTER", "inchikey": "WRICPUSVAURFKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN5O4/c1-6-24(10-14-7-8-16(20)21-9-14)18-15(25(27)28)11-23(13-22(18)5)12-17(26)29-19(2,3)4/h7-9H,6,10-13H2,1-5H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CC(=O)OC(C)(C)C)CN2C)[N+](=O)[O-]"}, {"compound_id": 2128138, "pref_name": "SATAVAPTAN", "inchikey": "CDSBFDCCJJDFCV-CKZSCMLPSA-N", "inchi": "InChI=1S/C33H45N3O7S/c1-6-43-25-8-9-27-26(22-25)33(14-11-23(12-15-33)13-16-35-17-19-42-20-18-35)31(38)36(27)44(39,40)29-10-7-24(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-23H,6,11-20H2,1-5H3,(H,34,37)/t23-,33+", "smiles": "CCOc1ccc2c(c1)[C@]1(CC[C@H](CCN3CCOCC3)CC1)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC"}, {"compound_id": 3458085, "pref_name": "ETHYL BETULINATE", "inchikey": "OXWLZVSYHCZISK-BWXYOZBYSA-N", "inchi": "InChI=1S/C32H52O3/c1-9-35-27(34)32-17-12-21(20(2)3)26(32)22-10-11-24-29(6)15-14-25(33)28(4,5)23(29)13-16-31(24,8)30(22,7)18-19-32/h21-26,33H,2,9-19H2,1,3-8H3/t21-,22+,23-,24+,25-,26+,29-,30+,31+,32-/m0/s1", "smiles": "CCOC(=O)[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C(=C)C"}, {"compound_id": 3254102, "pref_name": "3-HYDROXYPILOCARPINE", "inchikey": "CDYVNDYSMAKHRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3/c1-3-11(15)8(6-16-10(11)14)4-9-5-12-7-13(9)2/h5,7-8,15H,3-4,6H2,1-2H3", "smiles": "CCC1(C(Cc2cncn2C)COC1=O)O"}, {"compound_id": 2125016, "pref_name": "POLYTHIAZIDE", "inchikey": "CYLWJCABXYDINA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)", "smiles": "CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O"}, {"compound_id": 3252736, "pref_name": "RANITIDINE TP 34", "inchikey": "GBLGNSMCLGRLJD-ONEGZZNKSA-N", "inchi": "InChI=1S/C4H9N3O2S/c5-4(3-7(8)9)6-1-2-10/h3,6,10H,1-2,5H2/b4-3+", "smiles": "NC(NCCS)=C/[N+]([O-])=O"}, {"compound_id": 3250135, "pref_name": "NONYL ACRYLATE", "inchikey": "MDYPDLBFDATSCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-14-12(13)4-2/h4H,2-3,5-11H2,1H3", "smiles": "CCCCCCCCCOC(=O)C=C"}, {"compound_id": 3221712, "pref_name": "ZOFENOPRIL", "inchikey": "IAIDUHCBNLFXEF-MNEFBYGVSA-N", "inchi": "InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1", "smiles": "C[C@H](CSC(=O)c1ccccc1)C(=O)N2C[C@H](C[C@H]2C(=O)O)Sc3ccccc3"}, {"compound_id": 2323757, "pref_name": "APX-3330", "inchikey": "AALSSIXXBDPENJ-FYWRMAATSA-N", "inchi": "InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)/b15-13+", "smiles": "CCCCCCCCC/C(=C\\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O"}, {"compound_id": 3431712, "pref_name": "(3-(1-(METHOXYCARBAMOIL)ETHYL)PHENYL)(PHENYL)METHYLMETHOXYCARBAMATE ", "inchikey": "TXLUVNBOLSPGOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O5/c1-13(18(22)20-24-2)15-10-7-11-16(12-15)17(26-19(23)21-25-3)14-8-5-4-6-9-14/h4-13,17H,1-3H3,(H,20,22)(H,21,23)", "smiles": "CONC(=O)OC(c1ccccc1)c2cccc(c2)C(C)C(=O)NOC"}, {"compound_id": 3229603, "pref_name": "ALPHA-CHLORO-3-METHYL-4-NITROTOLUENE", "inchikey": "DLYHOEXVOPOBAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,5H2,1H3", "smiles": "Cc1c(ccc(CCl)c1)[N+](=O)[O-]"}, {"compound_id": 3261773, "pref_name": "PROPAN-2-YL [(4R,6R)-6-{2-[2-(4-FLUOROPHENYL)-3-PHENYL-4-(PHENYLCARBAMOYL)-5-(PROPAN-2-YL)-1H-PYRROL-1-YL]ETHYL}-2,2-DIMETHYL-1,3-DIOXAN-4-YL]ACETATE", "inchikey": "PMUDRANUCKOQOE-ROJLCIKYSA-N", "inchi": "InChI=1S/C39H45FN2O5/c1-25(2)36-35(38(44)41-30-15-11-8-12-16-30)34(27-13-9-7-10-14-27)37(28-17-19-29(40)20-18-28)42(36)22-21-31-23-32(47-39(5,6)46-31)24-33(43)45-26(3)4/h7-20,25-26,31-32H,21-24H2,1-6H3,(H,41,44)/t31-,32-/m1/s1", "smiles": "CC(C)OC(=O)C[C@H]1C[C@@H](CCn2c(C(C)C)c(C(=O)Nc3ccccc3)c(c2-c2ccc(F)cc2)-c2ccccc2)OC(C)(C)O1"}, {"compound_id": 3261875, "pref_name": "ANTHRAMYCIN", "inchikey": "VGQOVCHZGQWAOI-HWKANZROSA-N", "inchi": "InChI=1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/b5-3+", "smiles": "Cc1ccc2c(c1O)NC(C3CC(=CN3C2=O)/C=C/C(=O)N)O"}, {"compound_id": 3199591, "pref_name": "2-METHYLNONANE", "inchikey": "SGVYKUFIHHTIFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22/c1-4-5-6-7-8-9-10(2)3/h10H,4-9H2,1-3H3", "smiles": "CCCCCCCC(C)C"}, {"compound_id": 3207709, "pref_name": "6-ACETYL-2,3-DIHYDRO-1,4-THIAZINE", "inchikey": "CKGSCERGPPJRED-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NOS/c1-5(8)6-4-7-2-3-9-6/h4,6H,2-3H2,1H3", "smiles": "CC(=O)C1=CNCCS1"}, {"compound_id": 3232482, "pref_name": "1,3-BENZENEDIOL, 4,6-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "KJFMXIXXYWHFAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15/h7-8,15-16H,1-6H3", "smiles": "CC(C)(C)c1cc(c(O)cc1O)C(C)(C)C"}, {"compound_id": 3259425, "pref_name": "3,4,5-TRICHLORO-2-HYDROXYBENZOYL CHLORIDE", "inchikey": "IQRVLVXGJGIZCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2Cl4O2/c8-3-1-2(7(11)13)6(12)5(10)4(3)9/h1,12H", "smiles": "Oc1c(cc(Cl)c(Cl)c1Cl)C(=O)Cl"}, {"compound_id": 3244476, "pref_name": "ETHYL 2-CYANO-2-(3-THIENYL)ACETATE", "inchikey": "BXETXHHTOKRXCR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9NO2S/c1-2-12-9(11)8(5-10)7-3-4-13-6-7/h3-4,6,8H,2H2,1H3", "smiles": "N#CC(C(=O)OCC)C1=CSC=C1"}, {"compound_id": 3252729, "pref_name": "P-TOLYL CHLOROFORMATE", "inchikey": "XOFZPIYYMJUNRG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7ClO2/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5H,1H3", "smiles": "O=C(Cl)OC1=CC=C(C=C1)C"}, {"compound_id": 3216762, "pref_name": "PROPANOIC ACID, 2-[4-(2-AMINOETHYL)PHENOXY]-2-METHYL-", "inchikey": "RYEJORVMPOOLGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3/c1-12(2,11(14)15)16-10-5-3-9(4-6-10)7-8-13/h3-6H,7-8,13H2,1-2H3,(H,14,15)", "smiles": "CC(C)(Oc1ccc(CCN)cc1)C(O)=O"}, {"compound_id": 3214628, "pref_name": "3-(DICHLOROMETHYLSILYL)PROPYL ACRYLATE", "inchikey": "GBAQKTTVWCCNHH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12Cl2O2Si/c1-3-7(10)11-5-4-6-12(2,8)9/h3H,1,4-6H2,2H3", "smiles": "O=C(OCCC[Si](Cl)(Cl)C)C=C"}, {"compound_id": 3455746, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-3-METHYLPHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "FXRRNHICCWSDDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23Cl2IN2O3/c1-13-12-14(8-9-17(13)30-11-10-18(23)24)26-20(28)15-6-5-7-16(25)19(15)21(29)27-22(2,3)4/h5-10,12H,11H2,1-4H3,(H,26,28)(H,27,29)", "smiles": "Cc1cc(NC(=O)c2cccc(I)c2C(=O)NC(C)(C)C)ccc1OCC=C(Cl)Cl"}, {"compound_id": 3213733, "pref_name": "BENZENECARBOTHIOIC ACID, S-(4,5-DIHYDRO-5-THIOXO-1,3,4-THIADIAZOL-2-YL) ESTER", "inchikey": "KIFSWJVHFMQPOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2OS3/c12-7(6-4-2-1-3-5-6)14-9-11-10-8(13)15-9/h1-5H,(H,10,13)", "smiles": "O=C(Sc1n[nH]c(=S)s1)c1ccccc1"}, {"compound_id": 3226708, "pref_name": "4-((4-AMINO-3,5-DIETHYLPHENYL)METHYL)-2-((4-AMINOPHENYL)METHYL)ANILINE", "inchikey": "DHBSKKSIHAPCJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N3/c1-3-19-14-18(15-20(4-2)24(19)27)11-17-7-10-23(26)21(13-17)12-16-5-8-22(25)9-6-16/h5-10,13-15H,3-4,11-12,25-27H2,1-2H3", "smiles": "CCc1cc(Cc2cc(Cc3ccc(N)cc3)c(N)cc2)cc(CC)c1N"}, {"compound_id": 3442254, "pref_name": "N-(2-FLUOROBENZYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "CZHRXSRJTRCLQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F4N3/c1-12-9-16(13-6-4-7-15(10-13)19(21,22)23)18(26-25-12)24-11-14-5-2-3-8-17(14)20/h2-10H,11H2,1H3,(H,24,26)", "smiles": "Cc1cc(c(NCc2ccccc2F)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3452412, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-ISOPROPYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "RKHXSEWVQGJCRM-NGRIMYGSSA-N", "inchi": "InChI=1S/C22H34N2O2/c1-13(2)24-20(26)18-6-5-16-15-12-23-19-11-14(25)7-9-22(19,4)17(15)8-10-21(16,18)3/h11,13,15-18,23H,5-10,12H2,1-4H3,(H,24,26)/t15-,16-,17-,18+,21-,22+/m0/s1", "smiles": "CC(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3432722, "pref_name": "1-(3-BROMOTHIOPHEN-2-YL)-3-(2-CHLORO-8-METHYLQUINOLIN-3-YL)PROP-2-EN-1-ONE ", "inchikey": "XFCLSUYVILFHIO-AATRIKPKSA-N", "inchi": "InChI=1S/C17H11BrClNOS/c1-10-3-2-4-11-9-12(17(19)20-15(10)11)5-6-14(21)16-13(18)7-8-22-16/h2-9H,1H3/b6-5+", "smiles": "Cc1cccc2cc(\\C=C\\C(=O)c3sccc3Br)c(Cl)nc12"}, {"compound_id": 3455811, "pref_name": "(S)-2-((E)-3,7-DIMETHYL-OCTA-2,6-DIENYLOXY)-4-ISOPROPYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "RAFRURNZKZCGCF-GRYPOMHRSA-N", "inchi": "InChI=1S/C15H28NO2PS/c1-12(2)7-6-8-14(5)9-10-17-19(20)16-15(11-18-19)13(3)4/h7,9,13,15H,6,8,10-11H2,1-5H3,(H,16,20)/b14-9+/t15-,19?/m1/s1", "smiles": "CC(C)[C@H]1COP(=S)(N1)OC\\C=C(/C)\\CCC=C(C)C"}, {"compound_id": 3221427, "pref_name": "3-[(4-CHLOROPHENYL)METHYLENE]PHTHALIDE", "inchikey": "OHRFHJYUEWVXBD-UHFFFAOYSA-N", "inchi": "InChI=1/C15H9ClO2/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(17)18-14/h1-9H", "smiles": "O=C1OC(=CC2=CC=C(Cl)C=C2)C=3C=CC=CC13"}, {"compound_id": 3257426, "pref_name": "NORGESTOMET", "inchikey": "IWSXBCZCPVUWHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3", "smiles": "CC1CC2(C)C(CCC2(OC(C)=O)C(C)=O)C2CCC3=CC(=O)CCC3C12"}, {"compound_id": 3444144, "pref_name": "(2S,4R,4AR,6AS,6BR,10S,12AR)-4,10-DIHYDROXY-2,4A,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-2-CARBOXYLIC ACID", "inchikey": "JTBGJQZJEYVBJZ-FQJCHIKFSA-N", "inchi": "InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20?,21?,22-,23+,26-,27+,28-,29+,30+/m0/s1", "smiles": "CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2CC=C4C5C[C@@](C)(C[C@@H](O)[C@]5(C)CC[C@@]34C)C(=O)O"}, {"compound_id": 3229216, "pref_name": "\u00df-METHYLBICYCLO[2.2.1]HEPTANE-2-PROPANOL", "inchikey": "WSDRMOFXYSCZJK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-8(7-12)4-11-6-9-2-3-10(11)5-9/h8-12H,2-7H2,1H3", "smiles": "OCC(C)CC1CC2CCC1C2"}, {"compound_id": 3205172, "pref_name": "FORMIC ACID, PROPYL ESTER", "inchikey": "KFNNIILCVOLYIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3", "smiles": "CCCOC=O"}, {"compound_id": 3457101, "pref_name": "(5-(DIMETHYLAMINO)-1,3-DITHIANE-2,2-DIYL)BIS(PHENYLMETHANONE)", "inchikey": "CLYHYWMWZOPDJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO2S2/c1-21(2)17-13-24-20(25-14-17,18(22)15-9-5-3-6-10-15)19(23)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C(=O)c2ccccc2)C(=O)c3ccccc3"}, {"compound_id": 3430839, "pref_name": "PATULETIN", "inchikey": "JMIFIYIEXODVTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3", "smiles": "COc1c(O)cc2OC(=C(O)C(=O)c2c1O)c3ccc(O)c(O)c3"}, {"compound_id": 3235891, "pref_name": "AZALANSTAT", "inchikey": "VYNIUBZKEWJOJP-UNMCSNQZSA-N", "inchi": "InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1", "smiles": "Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)cc1"}, {"compound_id": 3431006, "pref_name": "2-(4-HYDROXY-3-METHOXYPHENYL)CHROMAN-4-ONE ", "inchikey": "CZYGRTLVTPFBHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-8,15,17H,9H2,1H3", "smiles": "COc1cc(ccc1O)C2CC(=O)c3ccccc3O2"}, {"compound_id": 3221391, "pref_name": "PHOSPHONIC ACID, P,P'-(1-HYDROXYETHYLIDENE)BIS-, SODIUM SALT (1:2)", "inchikey": "GWBBVOVXJZATQQ-UHFFFAOYSA-L", "inchi": "InChI=1S/C2H8O7P2.2Na/c1-2(3,10(4,5)6)11(7,8)9;;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].CC(O)(P(O)([O-])=O)P(O)([O-])=O"}, {"compound_id": 3447546, "pref_name": "1-[(BENZO[1,2-C]1,2,5-OXADIAZOL-5-YL N1-OXIDE)METHYLIDENE]-4-(2-METHOXYETHYL)SEMICARBAZIDE", "inchikey": "CPRKKGXBZGGENP-NTUHNPAUSA-N", "inchi": "InChI=1S/C11H13N5O4/c1-19-5-4-12-11(17)14-13-7-8-2-3-10-9(6-8)15-20-16(10)18/h2-3,6-7H,4-5H2,1H3,(H2,12,14,17)/b13-7+", "smiles": "COCCNC(=O)N\\N=C\\c1ccc2c(c1)no[n+]2[O-]"}, {"compound_id": 3222401, "pref_name": "LUSAPERIDONE", "inchikey": "ZYXHQIPQIKTEDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O2/c1-15-16(22(26)25-11-5-4-8-21(25)23-15)9-12-24-13-10-20-18(14-24)17-6-2-3-7-19(17)27-20/h2-8,11H,9-10,12-14H2,1H3", "smiles": "CC1=C(CCN2CCc3oc4ccccc4c3C2)C(=O)N5C=CC=CC5=N1"}, {"compound_id": 3236820, "pref_name": "N-ACETYL-BETA-ALANINE", "inchikey": "LJLLAWRMBZNPMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)", "smiles": "CC(=O)NCCC(=O)O"}, {"compound_id": 3217403, "pref_name": "1-[BIS(2-HYDROXYETHYL)AMINO]HEXADECAN-2-OL", "inchikey": "GGHQVHKMWVITSI-UHFFFAOYSA-N", "inchi": "InChI=1/C20H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)19-21(15-17-22)16-18-23/h20,22-24H,2-19H2,1H3", "smiles": "OCCN(CCO)CC(O)CCCCCCCCCCCCCC"}, {"compound_id": 3446660, "pref_name": "(1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOL-4-YL)(PYRROLIDIN-1-YL)METHANONE", "inchikey": "ASILKESRWPLSHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18F3N3O2/c1-22-10-14(16(24)23-7-2-3-8-23)15(21-22)25-11-12-5-4-6-13(9-12)17(18,19)20/h4-6,9-10H,2-3,7-8,11H2,1H3", "smiles": "Cn1cc(C(=O)N2CCCC2)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3229516, "pref_name": "UNDECA-1,5-DIEN-3-OL", "inchikey": "JYWXEBALSPBIIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-3-5-6-7-8-9-10-11(12)4-2/h4,8-9,11-12H,2-3,5-7,10H2,1H3", "smiles": "C=CC(O)CC=CCCCCC"}, {"compound_id": 3211144, "pref_name": "2-(TRIFLUOROMETHYL)PHENYLACETIC ACID", "inchikey": "TYOCDHCKTWANIR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7F3O2/c10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H,13,14)", "smiles": "O=C(O)CC=1C=CC=CC1C(F)(F)F"}, {"compound_id": 3239750, "pref_name": "A-ETHYL-4-PHENYLPIPERIDINE-4-METHANOL", "inchikey": "MULCGBCHXCTWSK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21NO/c1-2-13(16)14(8-10-15-11-9-14)12-6-4-3-5-7-12/h3-7,13,15-16H,2,8-11H2,1H3", "smiles": "OC(CC)C1(C=2C=CC=CC2)CCNCC1"}, {"compound_id": 3234461, "pref_name": "BENZOIC ACID, 2-CHLORO-5-[(PHENYLAMINO)SULFONYL]-", "inchikey": "BYKANEVMPOZIQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNO4S/c14-12-7-6-10(8-11(12)13(16)17)20(18,19)15-9-4-2-1-3-5-9/h1-8,15H,(H,16,17)", "smiles": "OC(=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccccc1"}, {"compound_id": 3246152, "pref_name": "(5-PHENYLHEX-3-EN-2-YL)BENZENE", "inchikey": "ATSCZMXECPRPEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20/c1-15(17-9-5-3-6-10-17)13-14-16(2)18-11-7-4-8-12-18/h3-16H,1-2H3", "smiles": "CC(C=CC(C)c1ccccc1)c1ccccc1"}, {"compound_id": 2324138, "pref_name": "CITARINOSTAT", "inchikey": "VLIUIBXPEDFJRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)", "smiles": "O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO"}, {"compound_id": 3230279, "pref_name": "METHYL 3-HYDROXYBUTYRATE", "inchikey": "LDLDJEAVRNAEBW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3", "smiles": "O=C(OC)CC(O)C"}, {"compound_id": 3235762, "pref_name": "2-ISOPROPOXYCYCLOHEXAN-1-OL", "inchikey": "DEKLMTVOQOWFOL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-7(2)11-9-6-4-3-5-8(9)10/h7-10H,3-6H2,1-2H3", "smiles": "OC1CCCCC1OC(C)C"}, {"compound_id": 3433670, "pref_name": "METHYL 2-(N-(2-METHYL-16-OXOOXACYCLOHEXADECAN-5-YL)SULFAMOYL)BENZOATE", "inchikey": "OKPCIFSVBPWUQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H37NO6S/c1-19-17-18-20(13-9-7-5-3-4-6-8-10-16-23(26)31-19)25-32(28,29)22-15-12-11-14-21(22)24(27)30-2/h11-12,14-15,19-20,25H,3-10,13,16-18H2,1-2H3", "smiles": "COC(=O)c1ccccc1S(=O)(=O)NC2CCCCCCCCCCC(=O)OC(C)CC2"}, {"compound_id": 3252688, "pref_name": "TEMEPHOS", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3", "smiles": "COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1"}, {"compound_id": 3262305, "pref_name": "N2-(1-OXODODECYL)-L-ARGININE", "inchikey": "XTJKNGLLPGBHHO-HNNXBMFYSA-N", "inchi": "InChI=1S/C18H36N4O3/c1-2-3-4-5-6-7-8-9-10-13-16(23)22-15(17(24)25)12-11-14-21-18(19)20/h15H,2-14H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/t15-/m0/s1", "smiles": "CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O"}, {"compound_id": 3247720, "pref_name": "DIBROMOACETIC ACID", "inchikey": "SIEILFNCEFEENQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)", "smiles": "OC(=O)C(Br)Br"}, {"compound_id": 3194386, "pref_name": "ZELANDOPAM", "inchikey": "FULLEMQICAKPOE-JTQLQIEISA-N", "inchi": "InChI=1S/C15H15NO4/c17-12-3-1-8(5-14(12)19)10-6-16-7-11-9(10)2-4-13(18)15(11)20/h1-5,10,16-20H,6-7H2/t10-/m0/s1", "smiles": "[Cl-].Oc1ccc(cc1O)[C@@H]2CNCc3c(O)c(O)ccc23.[H+]"}, {"compound_id": 3199737, "pref_name": "2-IODO-N,N,N-TRIMETHYLETHAN-1-AMINIUM IODIDE", "inchikey": "HUOSDXNNLBQJLM-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H13IN.HI/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].C[N+](C)(C)CCI"}, {"compound_id": 3241587, "pref_name": "4-CYANOPHENYL (S)-4'-(2-METHYLBUTYL)(1,1'-BIPHENYL)-4-CARBOXYLATE", "inchikey": "KSTDUUFIIKDDDT-SFHVURJKSA-N", "inchi": "InChI=1S/C25H23NO2/c1-3-18(2)16-19-4-8-21(9-5-19)22-10-12-23(13-11-22)25(27)28-24-14-6-20(17-26)7-15-24/h4-15,18H,3,16H2,1-2H3/t18-/m0/s1", "smiles": "CC[C@H](C)Cc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)C#N"}, {"compound_id": 3228764, "pref_name": "N-METHYL-N-(TRIMETHYLSILYL)TRIFLUOROACETAMIDE", "inchikey": "MSPCIZMDDUQPGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3", "smiles": "O=C(N(C)[Si](C)(C)C)C(F)(F)F"}, {"compound_id": 3243875, "pref_name": "2,4-DICHLOROANILINE", "inchikey": "KQCMTOWTPBNWDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2", "smiles": "Nc1ccc(Cl)cc1Cl"}, {"compound_id": 3458853, "pref_name": "2-NAPHTHALEN-1-YL-3-(1-THIA-3,4,9-TRI AZA-FLUOREN-2-YL)-THIAZOLIDIN-4-ONE", "inchikey": "KFXFJPGGVXPEHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14N4OS2/c27-18-12-28-21(15-10-5-7-13-6-1-2-8-14(13)15)26(18)22-25-24-19-16-9-3-4-11-17(16)23-20(19)29-22/h1-11,21H,12H2", "smiles": "O=C1CSC(N1c2nnc3c4ccccc4nc3s2)c5cccc6ccccc56"}, {"compound_id": 3451175, "pref_name": "N-(4-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)PHENYL)-2-(2-((5-METHYLFURAN-2-YL)METHYLENE)HYDRAZINYL)ACETAMIDE", "inchikey": "NLTLUZQIRZJFHQ-CFRMEGHHSA-N", "inchi": "InChI=1S/C23H21N5O3/c1-15-7-12-19(31-15)13-24-25-14-22(29)27-17-8-10-18(11-9-17)28-16(2)26-21-6-4-3-5-20(21)23(28)30/h3-13,25H,14H2,1-2H3,(H,27,29)/b24-13-", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(NC(=O)CN\\N=C/c4oc(C)cc4)cc3"}, {"compound_id": 3204400, "pref_name": "OCTYL CYANIDE", "inchikey": "PLZZPPHAMDJOSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17N/c1-2-3-4-5-6-7-8-9-10/h2-8H2,1H3", "smiles": "CCCCCCCCC#N"}, {"compound_id": 3245651, "pref_name": "DIMETHYL(OCTADECYL)PHENETHYLAMMONIUM TOLUENE-P-SULPHONATE", "inchikey": "RNZDMOKIKRLRSX-UHFFFAOYSA-M", "inchi": "InChI=1/C28H52N.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-29(2,3)27-25-28-23-20-19-21-24-28;1-6-2-4-7(5-3-6)11(8,9)10/h19-21,23-24H,4-18,22,25-27H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.C=1C=CC(=CC1)CC[N+](C)(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3445174, "pref_name": "N1(2-METHOXY PHENYL)N3{4[2-HYDROXY-3(5-CARBETHOXY,6-METHYL-2-THIO-4(2NITRO-PHENYL)1,2,3,4-TETRAHYDROPYRIMIDINE-1-YL)PROPOXY]BENZYLIDENE}THIOUREA", "inchikey": "VAVPXLSIEMHSEJ-ATZGPIRCSA-N", "inchi": "InChI=1S/C32H33N5O7S2/c1-4-43-30(39)28-20(2)36(32(46)35-29(28)26-7-5-6-8-27(26)37(40)41)18-23(38)19-44-25-13-9-21(10-14-25)17-33-31(45)34-22-11-15-24(42-3)16-12-22/h5-17,23,29,38H,4,18-19H2,1-3H3,(H,34,45)(H,35,46)/b33-17+", "smiles": "CCOC(=O)C1=C(C)N(CC(O)COc2ccc(\\C=N\\C(=S)Nc3ccc(OC)cc3)cc2)C(=S)NC1c4ccccc4[N+](=O)[O-]"}, {"compound_id": 3447690, "pref_name": "CIS-5-(4-CHLOROBENZYL)-2,2-DIMETHYL-L-(1H-1,2,4-TRIAZOL-L-YLMETHYL)CYCLOPENTANOL", "inchikey": "XWPZUHJBOLQNMN-PBHICJAKSA-N", "inchi": "InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3/t14-,17+/m1/s1", "smiles": "CC1(C)CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3437880, "pref_name": "4-[((Z)-5-BENZYLIDENE-2,4-DIOXOTHIAZOLIDIN-3YL)METHYL]BENZOIC ACID", "inchikey": "UAWKUWALQWIRLT-GDNBJRDFSA-N", "inchi": "InChI=1S/C18H13NO4S/c20-16-15(10-12-4-2-1-3-5-12)24-18(23)19(16)11-13-6-8-14(9-7-13)17(21)22/h1-10H,11H2,(H,21,22)/b15-10-", "smiles": "OC(=O)c1ccc(CN2C(=O)S\\C(=C/c3ccccc3)\\C2=O)cc1"}, {"compound_id": 3430980, "pref_name": "GINKGOLIC ACID 13:0", "inchikey": "VEPUCZUJLKAVNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)", "smiles": "CCCCCCCCCCCCCc1cccc(O)c1C(=O)O"}, {"compound_id": 3244089, "pref_name": "12-HYDROXYNEVIRAPINE", "inchikey": "BFLZKCGARMNKLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2/c1-8-4-6-17-14-12(8)18-15(21)9-3-2-5-16-13(9)19(14)10-7-11(10)20/h2-6,10-11,20H,7H2,1H3,(H,18,21)", "smiles": "Cc1ccnc2c1N=C(c1cccnc1N2C1CC1O)O"}, {"compound_id": 3442995, "pref_name": "1-CYCLOBUTYL-7-(3,5-DIMETHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "PPEAHANXFUBRRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-12-9-22(10-13(2)21-12)15-6-7-16-18(8-15)23(14-4-3-5-14)11-17(19(16)24)20(25)26/h6-8,11-14,21H,3-5,9-10H2,1-2H3,(H,25,26)", "smiles": "CC1CN(CC(C)N1)c2ccc3C(=O)C(=CN(C4CCC4)c3c2)C(=O)O"}, {"compound_id": 3438010, "pref_name": "6-OXO-2-(PENTYLTHIO)-4-(3-(TRIFLUOROMETHYL)PHENYL)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "ATTAHTUZBXIMKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F3N3OS/c1-2-3-4-8-25-16-22-14(13(10-21)15(24)23-16)11-6-5-7-12(9-11)17(18,19)20/h5-7,9H,2-4,8H2,1H3,(H,22,23,24)", "smiles": "CCCCCSC1=NC(=C(C#N)C(=O)N1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3441982, "pref_name": "(E)-N'-((1R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-7,7A-DIHYDROISOBENZOFURAN-5(1H,3H,6H)-YLIDENE)BENZOHYDRAZIDE", "inchikey": "YVXGQBVQZKKSOU-QQPRGAMSSA-N", "inchi": "InChI=1S/C21H20N2O4/c1-13-16(22-23-19(24)14-6-4-3-5-7-14)8-10-21(2)17(13)20(25)27-18(21)15-9-11-26-12-15/h3-7,9,11-12,18H,8,10H2,1-2H3,(H,23,24)/b22-16+/t18-,21+/m0/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC/C/1=N\\NC(=O)c4ccccc4"}, {"compound_id": 3254758, "pref_name": "DODECAN-4-OL", "inchikey": "ZGSIAHIBHSEKPB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h12-13H,3-11H2,1-2H3", "smiles": "OC(CCC)CCCCCCCC"}, {"compound_id": 2123262, "pref_name": "BUTENAFINE HYDROCHLORIDE", "inchikey": "LJBSAUIFGPSHCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H", "smiles": "CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl"}, {"compound_id": 3455857, "pref_name": "(E)-2-(2-((3,5-DICHLOROPYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "QDXVQAPHXNACRS-KGENOOAVSA-N", "inchi": "InChI=1S/C16H15Cl2N3O3/c1-19-15(22)14(21-23-2)12-6-4-3-5-10(12)9-24-16-13(18)7-11(17)8-20-16/h3-8H,9H2,1-2H3,(H,19,22)/b21-14+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ncc(Cl)cc2Cl"}, {"compound_id": 3232356, "pref_name": "1,1'-TELLUROBISETHANE", "inchikey": "ILXWFJOFKUNZJA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10Te/c1-3-5-4-2/h3-4H2,1-2H3", "smiles": "CC[Te]CC"}, {"compound_id": 3198554, "pref_name": "HEXANAL, 2,3,5,5-TETRAMETHYL-", "inchikey": "COJYJCJUBHUSDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-8(9(2)7-11)6-10(3,4)5/h7-9H,6H2,1-5H3", "smiles": "CC(CC(C)(C)C)C(C)C=O"}, {"compound_id": 3231784, "pref_name": "2,2,3,3-TETRAFLUOROCYCLOBUTANEMETHANOL", "inchikey": "DIXNZPIYNXRZEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6F4O/c6-4(7)1-3(2-10)5(4,8)9/h3,10H,1-2H2", "smiles": "OCC1CC(F)(F)C1(F)F"}, {"compound_id": 3244112, "pref_name": "PROPANE-1,3-DIYL BIS(BROMOACETATE)", "inchikey": "OLJMMTCILHIUQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10Br2O4/c8-4-6(10)12-2-1-3-13-7(11)5-9/h1-5H2", "smiles": "BrCC(=O)OCCCOC(=O)CBr"}, {"compound_id": 3447267, "pref_name": "DESMETHYL ROCAGLAMIDE", "inchikey": "UUOCVXYUMKAOKK-GWNOIRNCSA-N", "inchi": "InChI=1S/C28H29NO7/c1-29-26(31)22-23(16-8-6-5-7-9-16)28(17-10-12-18(33-2)13-11-17)27(32,25(22)30)24-20(35-4)14-19(34-3)15-21(24)36-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31)/t22-,23-,25-,27+,28+/m1/s1", "smiles": "CNC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@]2([C@@H]1c4ccccc4)c5ccc(OC)cc5"}, {"compound_id": 3435086, "pref_name": "(CIS)-5-(6-CHLORO-PYRIDIN-3-YLMETHYL)-8-ETHYL-6-NITRO-1,2,3,3A,4,5,7,8,9,9B-DECAHYDRO-5,8,9A-TRIAZA-CYCLOPENTA[A]NAPHTHALENE", "inchikey": "CXDUWEFMMJCTMZ-HUUCEWRRSA-N", "inchi": "InChI=1S/C18H24ClN5O2/c1-2-21-11-16(24(25)26)18-22(9-13-6-7-17(19)20-8-13)10-14-4-3-5-15(14)23(18)12-21/h6-8,14-15H,2-5,9-12H2,1H3/t14-,15-/m1/s1", "smiles": "CCN1CN2[C@@H]3CCC[C@@H]3CN(Cc4ccc(Cl)nc4)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3234285, "pref_name": "N-(2-((2-HYDROXYETHYL)AMINO)ETHYL)-N-STEAROYLSTEARAMIDE", "inchikey": "BDVRPSDVVFAIJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H80N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)42(37-35-41-36-38-43)40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41,43H,3-38H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(CCNCCO)C(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3194406, "pref_name": "4-ALLYL-5-(TERT-BUTYL)-2-METHOXYPHENOL", "inchikey": "DNDJANVQFAOBRN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O2/c1-6-7-10-8-13(16-5)12(15)9-11(10)14(2,3)4/h6,8-9,15H,1,7H2,2-5H3", "smiles": "OC=1C=C(C(=CC1OC)CC=C)C(C)(C)C"}, {"compound_id": 2320403, "pref_name": "MANIDIPINE 6300", "inchikey": "ANEBWFXPVPTEET-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1"}, {"compound_id": 3195454, "pref_name": "2-(1H-BENZIMIDAZOL-2-YL)ANILINE", "inchikey": "YWNXHTNWOQHFRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,14H2,(H,15,16)", "smiles": "Nc1ccccc1c1nc2c([nH]1)cccc2"}, {"compound_id": 3230970, "pref_name": "C.I.SOLVENT VIOLET 9", "inchikey": "QFVDKARCPMTZCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N3O/c1-26(2)22-13-7-19(8-14-22)25(29,20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,29H,1-6H3", "smiles": "CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C"}, {"compound_id": 3208914, "pref_name": "1,1,3,3-TETRAKIS(ALLYLOXY)PROPANE", "inchikey": "NEEDSGVZOLMNNC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O4/c1-5-9-16-14(17-10-6-2)13-15(18-11-7-3)19-12-8-4/h5-8,14-15H,1-4,9-13H2", "smiles": "O(CC=C)C(OCC=C)CC(OCC=C)OCC=C"}, {"compound_id": 3246872, "pref_name": "ALLYL TRIMETHYLHEXANOATE", "inchikey": "DMPNGAXZQQAONL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-5-10-14-11(13)8-7-9-12(3,4)6-2/h5H,1,6-10H2,2-4H3", "smiles": "CCC(C)(C)CCCC(=O)OCC=C"}, {"compound_id": 3259945, "pref_name": "BENZAMIDE, N-[THIOXO(1H-1,2,4-TRIAZOL-3-YLAMINO)METHYL]-", "inchikey": "ISJKWWWRJNONKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N5OS/c16-8(7-4-2-1-3-5-7)13-10(17)14-9-11-6-12-15-9/h1-6H,(H3,11,12,13,14,15,16,17)", "smiles": "C1=CC=C(C=C1)C(=O)NC(=S)NC2=NC=NN2"}, {"compound_id": 3220727, "pref_name": "XIMENYNIC ACID", "inchikey": "VENIIVIRETXKSV-BQYQJAHWSA-N", "inchi": "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/b8-7+", "smiles": "CCCCCCC=CC#CCCCCCCCC(O)=O"}, {"compound_id": 3220004, "pref_name": "BARIUM BIS(NONYLPHENOLATE)", "inchikey": "SBMJKCDBJMFHGS-UHFFFAOYSA-L", "inchi": "InChI=1/2C15H24O.Ba/c2*1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;/h2*9-10,12-13,16H,2-8,11H2,1H3;/q;;+2/p-2", "smiles": "[Ba+2].CCCCCCCCCc1ccccc1[O-].CCCCCCCCCc2ccccc2[O-]"}, {"compound_id": 3224747, "pref_name": "3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOLE-4-ACETONITRILE", "inchikey": "SEISKGMLVBKBHK-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12ClN3/c18-15-8-6-13(7-9-15)17-14(10-11-19)12-21(20-17)16-4-2-1-3-5-16/h1-9,12H,10H2", "smiles": "N#CCC1=CN(N=C1C=2C=CC(Cl)=CC2)C=3C=CC=CC3"}, {"compound_id": 3209487, "pref_name": "BENZONITRILE, 4-CHLORO-2-[[4-[(2-HYDROXYETHYL)AMINO]-2-METHYLPHENYL]AZO]-", "inchikey": "IXOXJFDILDBSDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN4O/c1-11-8-14(19-6-7-22)4-5-15(11)20-21-16-9-13(17)3-2-12(16)10-18/h2-5,8-9,19,22H,6-7H2,1H3/b21-20+", "smiles": "Cc1c(ccc(NCCO)c1)N=Nc1c(ccc(Cl)c1)C#N"}, {"compound_id": 3206698, "pref_name": "C14-SPC", "inchikey": "OYYPDDVTBYAMPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O5S/c1-2-3-4-5-7-10-17(11-8-6-9-12-20(21)22)18-13-15-19(16-14-18)26(23,24)25/h13-17H,2-12H2,1H3,(H,21,22)(H,23,24,25)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCCCC(=O)O)CCCCCCC"}, {"compound_id": 3202003, "pref_name": "3-METHYLOCT-1-YN-3-OL", "inchikey": "ZBDMJPAJZFSKPR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-4-6-7-8-9(3,10)5-2/h2,10H,4,6-8H2,1,3H3", "smiles": "C#CC(O)(C)CCCCC"}, {"compound_id": 3237831, "pref_name": "1,8-BIS[(3-METHYLPHENYL)AMINO]ANTHRAQUINONE", "inchikey": "YBCMHEIWORKATQ-UHFFFAOYSA-N", "inchi": "InChI=1/C28H22N2O2/c1-17-7-3-9-19(15-17)29-23-13-5-11-21-25(23)28(32)26-22(27(21)31)12-6-14-24(26)30-20-10-4-8-18(2)16-20/h3-16,29-30H,1-2H3", "smiles": "O=C1C=2C=CC=C(NC3=CC=CC(=C3)C)C2C(=O)C=4C(=CC=CC14)NC5=CC=CC(=C5)C"}, {"compound_id": 3207731, "pref_name": "ARSOLE", "inchikey": "NXHAKHHKDBVHPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5As/c1-2-4-5-3-1/h1-5H", "smiles": "[AsH]1C=CC=C1"}, {"compound_id": 3214420, "pref_name": "4-METHYLPHENYL CYCLOHEXANECARBOXYLATE", "inchikey": "ROILWCFQYYHWEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3", "smiles": "Cc1ccc(OC(=O)C2CCCCC2)cc1"}, {"compound_id": 3241659, "pref_name": "4-METHYLPENTYL 2-METHYLCROTONATE", "inchikey": "IGQMPEJHZCJCHT-BJMVGYQFSA-N", "inchi": "InChI=1/C11H20O2/c1-5-10(4)11(12)13-8-6-7-9(2)3/h5,9H,6-8H2,1-4H3", "smiles": "O=C(OCCCC(C)C)C(=CC)C"}, {"compound_id": 3441794, "pref_name": "2-(METHYLSULFONYL)-5-(PYRIDIN-4-YL)-1,3,4-OXADIAZOLE", "inchikey": "QETSJTSJLMJERJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O3S/c1-15(12,13)8-11-10-7(14-8)6-2-4-9-5-3-6/h2-5H,1H3", "smiles": "CS(=O)(=O)c1oc(nn1)c2ccncc2"}, {"compound_id": 3428348, "pref_name": "4-{2-BUTYL-5-[1-HYDROXYMETHYL-3-(2-METHYL-THIAZOL-4-YLMETHYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "XWDLJFUUQIEWJV-JJFYIABZSA-N", "inchi": "InChI=1S/C26H29N5O5S/c1-4-5-6-23-27-12-21(29(23)13-18-7-9-19(10-8-18)25(34)36-3)11-22-24(33)31(16-32)26(35)30(22)14-20-15-37-17(2)28-20/h7-12,15,32H,4-6,13-14,16H2,1-3H3/b22-11-", "smiles": "CCCCc1ncc(\\C=C\\2/N(Cc3csc(C)n3)C(=O)N(CO)C2=O)n1Cc4ccc(cc4)C(=O)OC"}, {"compound_id": 3239012, "pref_name": "(2-CHLORO-3-HYDROXYPROPYL)TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "YMRCIAWXHCYGTR-UHFFFAOYSA-M", "inchi": "InChI=1/C6H15ClNO.ClH/c1-8(2,3)4-6(7)5-9;/h6,9H,4-5H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC(CO)C[N+](C)(C)C"}, {"compound_id": 3204926, "pref_name": "3-[3-[4-(5-CHLORO-2-OXO-3H-BENZIMIDAZOL-1-YL)PIPERIDIN-1-YL]PROPYL]-6-HYDROXY-1H-BENZIMIDAZOL-2-ONE", "inchikey": "SWKZXSSZKVNAJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN5O3/c23-14-2-4-20-17(12-14)25-22(31)28(20)15-6-10-26(11-7-15)8-1-9-27-19-5-3-16(29)13-18(19)24-21(27)30/h2-5,12-13,15,29H,1,6-11H2,(H,24,30)(H,25,31)", "smiles": "C(CN1CCC(CC1)n1c2ccc(cc2nc1O)Cl)Cn1c2ccc(cc2nc1O)O"}, {"compound_id": 2128447, "pref_name": "THIAMINE", "inchikey": "JZRWCGZRTZMZEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1", "smiles": "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1"}, {"compound_id": 3439800, "pref_name": "8-(3-CHLOROBENZYLOXY)-5,6-DIHYDRO-4HBENZO[F][1,2,4]TRIAZOLO[4,3-A]AZEPINE", "inchikey": "WQINVGQHGVNLEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN3O/c19-15-5-1-3-13(9-15)11-23-16-7-8-17-14(10-16)4-2-6-18-21-20-12-22(17)18/h1,3,5,7-10,12H,2,4,6,11H2", "smiles": "Clc1cccc(COc2ccc3c(CCCc4nncn34)c2)c1"}, {"compound_id": 3458932, "pref_name": "RAC-2-(E)-BENZYLIDENE-6-(N-METHYL-N-PHENYLAMINOMETHYL)-1-(3-METHOXY)PHENYLCYCLOHEXANOL", "inchikey": "QHGNABMBLIIATG-FCDQGJHFSA-N", "inchi": "InChI=1S/C28H31NO2/c1-29(26-16-7-4-8-17-26)21-25-15-9-13-23(19-22-11-5-3-6-12-22)28(25,30)24-14-10-18-27(20-24)31-2/h3-8,10-12,14,16-20,25,30H,9,13,15,21H2,1-2H3/b23-19+", "smiles": "COc1cccc(c1)C2(O)C(CN(C)c3ccccc3)CCC/C/2=C\\c4ccccc4"}, {"compound_id": 3435496, "pref_name": "TERT-BUTYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-CHLOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "XZZGBKMKJKCVDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN3O4S2/c1-18(2,3)15-22-23(17(25)26-15)12-8-11-13(7-10(12)20)29-16(21-11)28-9-14(24)27-19(4,5)6/h7-8H,9H2,1-6H3", "smiles": "CC(C)(C)OC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Cl)cc2s1"}, {"compound_id": 3452490, "pref_name": "DIETHYL 4-(4-(2-(BENZOTHIAZOL-2-YLAMINO)-2-OXOETHOXY)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "ICFWYAZLUQODRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29N3O6S/c1-5-35-26(33)23-16(3)29-17(4)24(27(34)36-6-2)25(23)18-11-13-19(14-12-18)37-15-22(32)31-28-30-20-9-7-8-10-21(20)38-28/h7-14,25,29H,5-6,15H2,1-4H3,(H,30,31,32)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2)C(=O)OCC)C"}, {"compound_id": 3241231, "pref_name": "LIGUSTALOSIDE A", "inchikey": "WDYYXHRRDDQKPP-CRWKYTNDNA-N", "smiles": "COC(=O)C1=CO[C@H]([C@H](CC=O)[C@@H]1CC(=O)OCCc1ccc(c(c1)O)O)O[C@H]1[C@H](C([C@@H](C(CO)O1)O)O)O"}, {"compound_id": 3442968, "pref_name": "RAC-METHYL 5-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-4-(4-METHOXYPHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "HDPWKYAOGUUHKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H43N3O4/c1-26-32(34(28-16-18-31(43-3)19-17-28)33(27(2)39-26)36(42)44-4)35(41)38-22-11-23-40-24-20-37(21-25-40,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-19,34,39H,11,20-25H2,1-4H3,(H,38,41)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(OC)cc2)C(=O)NCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C"}, {"compound_id": 3428318, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL 3,5-DICHLOROBENZOATE ", "inchikey": "CSBOSTXUDUWTLI-MZXODVADSA-N", "inchi": "InChI=1S/C47H49Cl2NO14/c1-23-31(62-43(58)36(54)35(26-13-9-7-10-14-26)50-41(56)27-15-11-8-12-16-27)21-47(59)40(63-42(57)28-17-29(48)19-30(49)18-28)38-45(6,32(53)20-33-46(38,22-60-33)64-25(3)52)39(55)37(61-24(2)51)34(23)44(47,4)5/h7-19,31-33,35-38,40,53-54,59H,20-22H2,1-6H3,(H,50,56)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cc(Cl)cc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3234171, "pref_name": "(1A,2A,5A)-6,6-DIMETHYLBICYCLO[3.1.1]HEPTANE-2-METHANOL", "inchikey": "LDWAIHWGMRVEFR-CIUDSAMLSA-N", "inchi": "InChI=1/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3", "smiles": "CC1(C)[C@H]2CC[C@@H](CO)[C@@H]1C2"}, {"compound_id": 3442146, "pref_name": "4'-HYDROXYBUTYL-2-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]ACETATE", "inchikey": "SBSPIERXJXTMQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN5O5/c1-3-24(11-15-6-7-17(20)21-10-15)19-16(25(28)29)12-23(14-22(19)2)13-18(27)30-9-5-4-8-26/h6-7,10,26H,3-5,8-9,11-14H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CC(=O)OCCCCO)CN2C)[N+](=O)[O-]"}, {"compound_id": 3432532, "pref_name": "BROMOPROPYLATE", "inchikey": "FOANIXZHAMJWOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3", "smiles": "CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2"}, {"compound_id": 3230612, "pref_name": "METHYL (E)-4-HYDROXY-4-METHYLPENT-2-EN-1-OATE", "inchikey": "GIWZMQDOFIGDGO-SNAWJCMRSA-N", "inchi": "InChI=1/C7H12O3/c1-7(2,9)5-4-6(8)10-3/h4-5,9H,1-3H3", "smiles": "O=C(OC)C=CC(O)(C)C"}, {"compound_id": 3450401, "pref_name": "11-(BENZO[D][1,3]DIOXOL-5-YL)-N-ISOPROPYLUNDECA-2,4-DIENAMIDE", "inchikey": "YEAUONLJGMNQPB-VTKKNFPDSA-N", "inchi": "InChI=1S/C21H29NO3/c1-17(2)22-21(23)12-10-8-6-4-3-5-7-9-11-18-13-14-19-20(15-18)25-16-24-19/h6,8,10,12-15,17H,3-5,7,9,11,16H2,1-2H3,(H,22,23)/b8-6+,12-10+", "smiles": "CC(C)NC(=O)\\C=C\\C=C\\CCCCCCc1ccc2OCOc2c1"}, {"compound_id": 3247674, "pref_name": "1,3,5-TRIAZINE-2(1H)-THIONE, 4-(DIETHYLAMINO)-6-(ETHYLAMINO)-", "inchikey": "GOUKSYJATNOEID-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17N5S/c1-4-10-7-11-8(13-9(15)12-7)14(5-2)6-3/h4-6H2,1-3H3,(H2,10,11,12,13,15)", "smiles": "CCNc1nc(=S)nc([nH]1)N(CC)CC"}, {"compound_id": 3193480, "pref_name": "3-(3-OXO-1H,3H-NAPHTHO[1,8-CD]PYRAN-1-YLIDENE)-3H-INDOLE-7-CARBOXYLIC ACID HYDROCHLORIDE", "inchikey": "FBJOIIPFBQNGHC-UHFFFAOYSA-N", "inchi": "InChI=1/C21H11NO4.ClH/c23-20(24)15-9-3-6-12-16(10-22-18(12)15)19-13-7-1-4-11-5-2-8-14(17(11)13)21(25)26-19;/h1-10H,(H,23,24);1H", "smiles": "Cl.O=C(O)C=1C=CC=C2C1N=CC2=C3OC(=O)C=4C=CC=C5C=CC=C3C54"}, {"compound_id": 3229864, "pref_name": "2-METHYLBICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID", "inchikey": "JZKREHRYLBOJRP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O2/c1-9(8(10)11)5-6-2-3-7(9)4-6/h6-7H,2-5H2,1H3,(H,10,11)", "smiles": "O=C(O)C1(C)CC2CCC1C2"}, {"compound_id": 3242362, "pref_name": "4-METHOXYBENZENEETHANOL", "inchikey": "AUWDOZOUJWEPBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5,10H,6-7H2,1H3", "smiles": "COc1ccc(CCO)cc1"}, {"compound_id": 3197770, "pref_name": "4-TERT-BUTYLTOLUENE", "inchikey": "QCWXDVFBZVHKLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3", "smiles": "Cc1ccc(cc1)C(C)(C)C"}, {"compound_id": 3433713, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-4-METHOXYBENZOHYDRAZIDE", "inchikey": "IRUOHBLPXDLVJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O3/c1-19(2,3)21(20-17(22)14-8-6-5-7-9-14)18(23)15-10-12-16(24-4)13-11-15/h5-13H,1-4H3,(H,20,22)", "smiles": "COc1ccc(cc1)C(=O)N(NC(=O)c2ccccc2)C(C)(C)C"}, {"compound_id": 3459447, "pref_name": "4-(5-((4-FLUOROBENZYL)THIO)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)PYRIDINE", "inchikey": "FSJWMDAJIBYVHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15FN4S/c21-17-8-6-15(7-9-17)14-26-20-24-23-19(16-10-12-22-13-11-16)25(20)18-4-2-1-3-5-18/h1-13H,14H2", "smiles": "Fc1ccc(CSc2nnc(c3ccncc3)n2c4ccccc4)cc1"}, {"compound_id": 3193112, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 28 EO", "inchikey": "NDSNNZVIUIGFNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C74H150O29/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-76-21-23-78-25-27-80-29-31-82-33-35-84-37-39-86-41-43-88-45-47-90-49-51-92-53-55-94-57-59-96-61-63-98-65-67-100-69-71-102-73-74-103-72-70-101-68-66-99-64-62-97-60-58-95-56-54-93-52-50-91-48-46-89-44-42-87-40-38-85-36-34-83-32-30-81-28-26-79-24-22-77-20-18-75/h75H,2-74H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3446719, "pref_name": "2-PHENYL-1-(1H-1,2,4-TRIAZOL-1-YL)-5-TRIMETHYLSILYL-2-PENTANOL", "inchikey": "IYNAJIKIRDBIBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25N3OSi/c1-21(2,3)11-7-10-16(20,12-19-14-17-13-18-19)15-8-5-4-6-9-15/h4-6,8-9,13-14,20H,7,10-12H2,1-3H3", "smiles": "C[Si](C)(C)CCCC(O)(Cn1cncn1)c2ccccc2"}, {"compound_id": 3259325, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(2S)-2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "XRHIELLXTVJOKM-WDZACEAPSA-N", "inchi": "InChI=1S/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/t9-,14-,15-,16+,17-,20?/m0/s1", "smiles": "C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3214462, "pref_name": "INDAN-5-CARBALDEHYDE", "inchikey": "YNGGRNROMJXLCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O/c11-7-8-4-5-9-2-1-3-10(9)6-8/h4-7H,1-3H2", "smiles": "O=Cc1cc2c(CCC2)cc1"}, {"compound_id": 2127077, "pref_name": "JNJ-17166864", "inchikey": "BXCVNDLGUWFNBK-UHFFFAOYSA-O", "inchi": "InChI=1S/C21H24Cl2N2O2/c1-25(2,18-9-11-27-12-10-18)14-15-3-6-17(7-4-15)24-21(26)16-5-8-19(22)20(23)13-16/h3-8,13,18H,9-12,14H2,1-2H3/p+1", "smiles": "C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1"}, {"compound_id": 3219201, "pref_name": "2,6-RESORCYLIC ACID", "inchikey": "AKEUNCKRJATALU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)", "smiles": "C1=CC(=C(C(=C1)O)C(=O)O)O"}, {"compound_id": 3427224, "pref_name": "[[(5-CHLORO-2-PYRIDINYL)AMINO]METHYLENE]-1,1-BISPHOSPHONATE ", "inchikey": "BNMYZGAZFGNKTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)", "smiles": "OP(=O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O"}, {"compound_id": 3235019, "pref_name": "CABENOSIDE D", "inchikey": "XMWIWVZEGGOMAU-CDPRDXQRSA-N", "smiles": "C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C"}, {"compound_id": 3245973, "pref_name": "6-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-3,4-DIHYDRO-2,2,4,7-TETRAMETHYL-2H-QUINOLINE-1-ETHANOL", "inchikey": "NPSSNNKRWJZRQW-UHFFFAOYSA-N", "inchi": "InChI=1/C21H24ClN5O5/c1-12-7-18-15(13(2)11-21(3,4)25(18)5-6-28)10-17(12)23-24-20-16(22)8-14(26(29)30)9-19(20)27(31)32/h7-10,13,28H,5-6,11H2,1-4H3", "smiles": "O=[N+]([O-])C1=CC(Cl)=C(N=NC=2C=C3C(=CC2C)N(CCO)C(C)(C)CC3C)C(=C1)[N+](=O)[O-]"}, {"compound_id": 2127902, "pref_name": "PREGNENOLONE", "inchikey": "ORNBQBCIOKFOEO-QGVNFLHTSA-N", "inchi": "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3454161, "pref_name": "N2-(5-FLUORO-2-METHYLPHENYL)-5,6-DIMETHYL-N3-PENTYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "IQQUCFZTKDIMDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25FN4O2/c1-5-6-7-10-22-19(26)17-18(24-14(4)13(3)23-17)20(27)25-16-11-15(21)9-8-12(16)2/h8-9,11H,5-7,10H2,1-4H3,(H,22,26)(H,25,27)", "smiles": "CCCCCNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(F)ccc2C"}, {"compound_id": 3211123, "pref_name": "CHLORAMPHENICOL SUCCINATE", "inchikey": "LIRCDOVJWUGTMW-ZWNOBZJWSA-N", "inchi": "InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/t10-,13-/m1/s1", "smiles": "OC(C(COC(=O)CCC(=O)[O-])NC(=O)C(Cl)Cl)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3199435, "pref_name": "TRIDECYL ACETATE", "inchikey": "ZDRNMODJXFOYMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-14H2,1-2H3", "smiles": "CCCCCCCCCCCCCOC(C)=O"}, {"compound_id": 3216872, "pref_name": "1-CYANO-2,2,3,3-TETRAFLUOROCYCLOBUTANE", "inchikey": "GSOKLACBKZQEAW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H3F4N/c6-4(7)1-3(2-10)5(4,8)9/h3H,1H2", "smiles": "N#CC1CC(F)(F)C1(F)F"}, {"compound_id": 3454759, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((2-(2,4,5-TRICHLOROPHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "YCVHBBDUUHCJTK-SDNWHVSQSA-N", "inchi": "InChI=1S/C23H17Cl3F3N3O4/c1-34-11-14(21(33)35-2)13-6-4-3-5-12(13)10-36-20-9-19(23(27,28)29)31-22(32-20)30-18-8-16(25)15(24)7-17(18)26/h3-9,11H,10H2,1-2H3,(H,30,31,32)/b14-11+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3cc(Cl)c(Cl)cc3Cl)n2)C(F)(F)F"}, {"compound_id": 3456825, "pref_name": "5'-METHOXY-3,4-DIHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-[1,4,5{5}]OXAZAPHOSPHOLIDINE]-5'-THIONE", "inchikey": "MVTUUACCVLZWEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16NO2PS/c1-14-16(17)13-9-12(15-16)8-4-6-10-5-2-3-7-11(10)12/h2-3,5,7H,4,6,8-9H2,1H3,(H,13,17)", "smiles": "COP1(=S)NCC2(CCCc3ccccc23)O1"}, {"compound_id": 3256268, "pref_name": "ETHYL ISOCYANOACETATE", "inchikey": "FPULFENIJDPZBX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3", "smiles": "[C-]#[N+]CC(=O)OCC"}, {"compound_id": 3456265, "pref_name": "2-(4-METHOXYPHENYL)-5-(P-TOLYLOXYMETHYL)-7H-[1,3,4]OXADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE", "inchikey": "CMJIOIWWMQOXSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O3S/c1-12-3-7-15(8-4-12)25-11-16-20-18(27)21-19-23(16)22-17(26-19)13-5-9-14(24-2)10-6-13/h3-10H,11H2,1-2H3", "smiles": "COc1ccc(cc1)C2=NN3C(=NC(=S)N=C3O2)COc4ccc(C)cc4"}, {"compound_id": 3212990, "pref_name": "ETHANONE, 1-(1A,2,3,5,6A,6B-HEXAHYDRO-3,3,6A-TRIMETHYLOXIRENO[G]BENZOFURAN-5-YL)-", "inchikey": "JEGPYDCSZAKUGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-7(14)8-5-10-12(2,3)6-9-11(15-9)13(10,4)16-8/h5,8-9,11H,6H2,1-4H3", "smiles": "CC1(CC3C(C2(C1=CC(O2)C(C)=O)C)O3)C"}, {"compound_id": 3232852, "pref_name": "SANFETRINEM", "inchikey": "ICFDDEJRXZSWTA-KJFVXYAMSA-N", "inchi": "InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/t6-,7+,8+,9-,11-/m1/s1", "smiles": "CO[C@H]1CCC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C12)C(O)=O"}, {"compound_id": 3446792, "pref_name": "ISOPROPYL 2-(4-PHENOXYPHENOXY)ETHYLCARBAMATE", "inchikey": "IPAXWTWHBMBHOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO4/c1-14(2)22-18(20)19-12-13-21-15-8-10-17(11-9-15)23-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,19,20)", "smiles": "CC(C)OC(=O)NCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3442409, "pref_name": "2-PHENYL-D-DIBOA", "inchikey": "AZUJQOFGMBURBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO3/c16-14-13(10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)15(14)17/h1-9,13,17H", "smiles": "ON1C(=O)C(Oc2ccccc12)c3ccccc3"}, {"compound_id": 3206143, "pref_name": "METHYL 2-ACETAMIDO-5-NITROBENZOATE", "inchikey": "HAKPLTBAUCAFMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O5/c1-6(13)11-9-4-3-7(12(15)16)5-8(9)10(14)17-2/h3-5H,1-2H3,(H,11,13)", "smiles": "COC(=O)c1cc(ccc1N=C(O)C)N(=O)=O"}, {"compound_id": 3251063, "pref_name": "TRIMETHYLANTIMONY DIIODIDE", "inchikey": "ZWMGLCRSQFTQAM-UHFFFAOYSA-L", "inchi": "InChI=1S/3CH3.2HI.Sb/h3*1H3;2*1H;/q;;;;;+2/p-2", "smiles": "C[Sb](C)(C)(I)I"}, {"compound_id": 2319263, "pref_name": "THIETHYLPERAZINE", "inchikey": "XCTYLCDETUVOIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3", "smiles": "CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2"}, {"compound_id": 3455588, "pref_name": "2-CHLORO-N-(1-(3,4-DIMETHOXYPHENYL)-2-METHYLPROP-1-ENYL)-N-(2-METHOXYETHYL)ACETAMIDE", "inchikey": "KRDKBKOEZWDWLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClNO4/c1-12(2)17(19(8-9-21-3)16(20)11-18)13-6-7-14(22-4)15(10-13)23-5/h6-7,10H,8-9,11H2,1-5H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1ccc(OC)c(OC)c1"}, {"compound_id": 3235959, "pref_name": "3,4,5-TRIMETHOXYBENZYLIC ALCOHOL", "inchikey": "QPHLRCUCFDXGLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3", "smiles": "COc1cc(CO)cc(OC)c1OC"}, {"compound_id": 3228758, "pref_name": "2-BUTYNE-1,4-DIAMINE, N,N,N',N'-TETRAMETHYL-", "inchikey": "FFDFQBBNDKGBGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2/c1-9(2)7-5-6-8-10(3)4/h7-8H2,1-4H3", "smiles": "CN(C)CC#CCN(C)C"}, {"compound_id": 3433628, "pref_name": "(25R)-26-O-(BETA-D-GLUCOPYRANOSYL)-FUROST-5-EN-3BETA,22ALPHA,26-TRIOL 3-O-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-ALPHA-L-ARABINOPYRANOSYL-(1->3)-BETA-D-GLUCOPYRANOSIDE", "inchikey": "MPMJTPUDGSNZCJ-FBGZSINUSA-N", "inchi": "InChI=1S/C50H82O22/c1-20(18-64-44-40(61)38(59)35(56)30(16-51)68-44)8-13-50(63)21(2)32-29(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)67-47-43(71-46-41(62)37(58)33(54)22(3)66-46)42(36(57)31(17-52)69-47)70-45-39(60)34(55)28(53)19-65-45/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45+,46+,47-,48+,49+,50-/m1/s1", "smiles": "C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O"}, {"compound_id": 3262422, "pref_name": "POMISARTAN", "inchikey": "SOYCBUUKISWFER-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H30N4O2/c1-3-28-33-30-20(2)16-23(26-19-34-15-7-6-10-29(34)32-26)17-27(30)35(28)18-21-11-13-22(14-12-21)24-8-4-5-9-25(24)31(36)37/h4-5,8-9,11-14,16-17,19H,3,6-7,10,15,18H2,1-2H3,(H,36,37)", "smiles": "CCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5cn6CCCCc6n5"}, {"compound_id": 3240327, "pref_name": "4,4'-OXYBIS(2,6-DIBROMOANILINE)", "inchikey": "XILHJTXOEMTUQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br4N2O/c13-7-1-5(2-8(14)11(7)17)19-6-3-9(15)12(18)10(16)4-6/h1-4H,17-18H2", "smiles": "Nc1c(Br)cc(Oc2cc(Br)c(N)c(Br)c2)cc1Br"}, {"compound_id": 3438825, "pref_name": "5-OXO-N-{2-[4-(PYRIDIN-4-YL)PIPERAZIN-1-YL]ETHYL}-2,4,5, 6-TETRAHYDRO-1H-THIOPYRANO[3,4-C]QUINOLINE-9-CARBOXAMIDE", "inchikey": "DBFJBTVRSZKKTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N5O2S/c30-23(26-8-9-28-10-12-29(13-11-28)18-3-6-25-7-4-18)17-1-2-22-20(15-17)19-5-14-32-16-21(19)24(31)27-22/h1-4,6-7,15H,5,8-14,16H2,(H,26,30)(H,27,31)", "smiles": "O=C(NCCN1CCN(CC1)c2ccncc2)c3ccc4NC(=O)C5=C(CCSC5)c4c3"}, {"compound_id": 3436347, "pref_name": "2-BUTYL-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "LIHVVQORSPIPNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c1-2-3-10-17-15(18)12-8-4-6-11-7-5-9-13(14(11)12)16(17)19/h4-9H,2-3,10H2,1H3", "smiles": "CCCCN1C(=O)c2cccc3cccc(C1=O)c23"}, {"compound_id": 3193364, "pref_name": "4-METHOXY-A-METHYLBENZYL ALCOHOL", "inchikey": "IUUULXXWNYKJSL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3", "smiles": "OC(C1=CC=C(OC)C=C1)C"}, {"compound_id": 3247645, "pref_name": "PLUVIINE", "inchikey": "PPXDSINXGXMGAE-KBRIMQKVSA-N", "smiles": "COC1=C(C=C2[C@@H]3[C@@H](CC=C4[C@H]3N(CC4)CC2=C1)O)OC"}, {"compound_id": 2321000, "pref_name": "[18F]DPA-714", "inchikey": "FLZZFWBNYJNHMY-VNRZBHCFSA-N", "inchi": "InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3/i23-1", "smiles": "CCN(CC)C(=O)Cc1c(-c2ccc(OCC[18F])cc2)nn2c(C)cc(C)nc12"}, {"compound_id": 2124562, "pref_name": "MECAMYLAMINE HYDROCHLORIDE", "inchikey": "PKVZBNCYEICAQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N.ClH/c1-10(2)8-5-6-9(7-8)11(10,3)12-4;/h8-9,12H,5-7H2,1-4H3;1H", "smiles": "CNC1(C)C2CCC(C2)C1(C)C.Cl"}, {"compound_id": 3439872, "pref_name": "2-((4-(4-CHLOROPHENYL)-3-METHYL-1-PHENYL-1HPYRAZOLO[3,4-D]PYRIMIDIN-6-YL)THIO)-1-(4-METHOXYPHENYL)ETHANONE", "inchikey": "FOOZQWANCXIEGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21ClN4O2S/c1-17-24-25(19-8-12-20(28)13-9-19)29-27(30-26(24)32(31-17)21-6-4-3-5-7-21)35-16-23(33)18-10-14-22(34-2)15-11-18/h3-15H,16H2,1-2H3", "smiles": "COc1ccc(cc1)C(=O)CSc2nc(c3ccc(Cl)cc3)c4c(C)nn(c5ccccc5)c4n2"}, {"compound_id": 3453161, "pref_name": "N-(4-HYDROXY-3-METHOXYBENZYLIDENE)-3-(5-(4-HYDROXY-3-METHOXYPHENYL)-1,2,4-OXADIAZOL-3-YL)-3,4-DIHYDRO-2H-CHROMEN-2-AMINE", "inchikey": "QAWHACBVMKDBKU-MZJWZYIUSA-N", "inchi": "InChI=1S/C26H23N3O6/c1-32-22-11-15(7-9-19(22)30)14-27-26-18(12-16-5-3-4-6-21(16)34-26)24-28-25(35-29-24)17-8-10-20(31)23(13-17)33-2/h3-11,13-14,18,26,30-31H,12H2,1-2H3/b27-14+", "smiles": "COc1cc(\\C=N\\C2Oc3ccccc3CC2c4noc(n4)c5ccc(O)c(OC)c5)ccc1O"}, {"compound_id": 3213470, "pref_name": "2-(1-OXOPROPYL)BENZOIC ACID", "inchikey": "JYBOOAWVGOYQFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-2-9(11)7-5-3-4-6-8(7)10(12)13/h3-6H,2H2,1H3,(H,12,13)", "smiles": "CCC(=O)c1ccccc1C(=O)O"}, {"compound_id": 3204846, "pref_name": "BENZYLTRIS(2-ETHYLHEXYL)AMMONIUM BROMIDE", "inchikey": "IZSAOSUADAKHSW-UHFFFAOYSA-M", "inchi": "InChI=1/C31H58N.BrH/c1-7-13-19-28(10-4)24-32(25-29(11-5)20-14-8-2,26-30(12-6)21-15-9-3)27-31-22-17-16-18-23-31;/h16-18,22-23,28-30H,7-15,19-21,24-27H2,1-6H3;1H/q+1;/p-1", "smiles": "[Br-].C=1C=CC(=CC1)C[N+](CC(CC)CCCC)(CC(CC)CCCC)CC(CC)CCCC"}, {"compound_id": 3430845, "pref_name": "LUPULIN A", "inchikey": "UEZOFWAZJUOMCN-BVDQYQNCSA-N", "inchi": "InChI=1S/C30H46O11/c1-8-15(2)26(34)41-25-20(33)12-21-28(6,22-10-19-11-24(35-7)40-27(19)39-22)16(3)9-23(38-18(5)32)29(21,13-36-17(4)31)30(25)14-37-30/h15-16,19-25,27,33H,8-14H2,1-7H3/t15-,16-,19+,20-,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1", "smiles": "CC[C@@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@](C)([C@H](C)C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]13CO3)[C@@H]4C[C@H]5C[C@@H](OC)O[C@H]5O4"}, {"compound_id": 3241614, "pref_name": "DIETHYL DIHYDROGEN DIPHOSPHATE", "inchikey": "RUZMUTWCUZLWQU-UHFFFAOYSA-N", "inchi": "InChI=1/C4H12O7P2/c1-3-9-12(5,6)11-13(7,8)10-4-2/h3-4H2,1-2H3,(H,5,6)(H,7,8)", "smiles": "O=P(O)(OCC)OP(=O)(O)OCC"}, {"compound_id": 3203647, "pref_name": "BROMOFOS", "inchikey": "NYQDCVLCJXRDSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3", "smiles": "COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl"}, {"compound_id": 3221016, "pref_name": "9,10-ANTHRACENEDIONE, 1-[[3-(DIMETHYLAMINO)PROPYL]AMINO]-4-[(4-METHYLPHENYL)AMINO]-", "inchikey": "FTYQWGDZBXEMPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N3O2/c1-17-9-11-18(12-10-17)28-22-14-13-21(27-15-6-16-29(2)3)23-24(22)26(31)20-8-5-4-7-19(20)25(23)30/h4-5,7-14,27-28H,6,15-16H2,1-3H3", "smiles": "CN(C)CCCNc1ccc(Nc2ccc(C)cc2)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3218151, "pref_name": "4-[(2-CHLORO-4,6-DINITROPHENYL)AZO]NAPHTHALEN-1-AMINE", "inchikey": "HTTZEKZZLKWRNB-UHFFFAOYSA-N", "inchi": "InChI=1/C16H10ClN5O4/c17-12-7-9(21(23)24)8-15(22(25)26)16(12)20-19-14-6-5-13(18)10-3-1-2-4-11(10)14/h1-8H,18H2", "smiles": "O=[N+]([O-])C1=CC(Cl)=C(N=NC2=CC=C(N)C=3C=CC=CC23)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3211306, "pref_name": "(+)-IFOSFAMIDE", "inchikey": "HOMGKSMUEGBAAB-CQSZACIVSA-N", "inchi": "InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)/t14-/m1/s1", "smiles": "C1CN(CCCl)[P@@](=O)(NCCCl)OC1"}, {"compound_id": 3198260, "pref_name": "3-IODOBENZOYL CHLORIDE", "inchikey": "DTELTOREECFDBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClIO/c8-7(10)5-2-1-3-6(9)4-5/h1-4H", "smiles": "ClC(=O)c1cc(I)ccc1"}, {"compound_id": 3215482, "pref_name": "[(4-NITROPHENYL)METHYL]SUCCINIC ACID", "inchikey": "DYDFGNHHYHDJLU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NO6/c13-10(14)6-8(11(15)16)5-7-1-3-9(4-2-7)12(17)18/h1-4,8H,5-6H2,(H,13,14)(H,15,16)", "smiles": "O=C(O)CC(C(=O)O)CC1=CC=C(C=C1)[N+](=O)[O-]"}, {"compound_id": 3432742, "pref_name": "(S)-METHYL 2-(3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDO)-3-(4-HYDROXYPHENYL)PROPANOATE ", "inchikey": "WCKQISDLXKTVDV-BOSPYUDASA-N", "inchi": "InChI=1S/C19H19NO6/c1-26-19(25)15(10-12-2-6-14(21)7-3-12)20-18(24)9-5-13-4-8-16(22)17(23)11-13/h2-9,11,15,21-23H,10H2,1H3,(H,20,24)/b9-5+/t15-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)\\C=C\\c2ccc(O)c(O)c2"}, {"compound_id": 3455103, "pref_name": "2-METHYL-N-(4-NEOPENTYLBENZYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "PUSKIESQNZINGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O/c1-20(2,3)12-14-8-10-15(11-9-14)13-21-19(24)18-16-6-5-7-17(16)22-23(18)4/h8-11H,5-7,12-13H2,1-4H3,(H,21,24)", "smiles": "Cn1nc2CCCc2c1C(=O)NCc3ccc(CC(C)(C)C)cc3"}, {"compound_id": 3426783, "pref_name": "LUOTONIN A", "inchikey": "LUMDXNLBIYLTER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(10-21(17)18)9-11-5-1-3-7-14(11)19-16/h1-9H,10H2", "smiles": "O=C1N2Cc3cc4ccccc4nc3C2=Nc5ccccc15"}, {"compound_id": 3460999, "pref_name": "DIMETHOMORPH ", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3", "smiles": "COc1ccc(cc1OC)C(=CC(=O)N2CCOCC2)c3ccc(Cl)cc3"}, {"compound_id": 3203866, "pref_name": "N-[[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULPHONYL]-3-PHENYL-L-ALANINE", "inchikey": "GPIOGTIFRDHWSB-SFHVURJKSA-N", "inchi": "InChI=1/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)", "smiles": "O=C(O)C(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)CC=3C=CC=CC3"}, {"compound_id": 3194791, "pref_name": "OLAFLUR", "inchikey": "KRZCNRGNPAESDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28(22-25-30)20-18-21-29(23-26-31)24-27-32/h30-32H,2-27H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCN(CCO)CCCN(CCO)CCO"}, {"compound_id": 3237472, "pref_name": "METHYL BROMIDE", "inchikey": "GZUXJHMPEANEGY-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3Br/c1-2/h1H3", "smiles": "CBr"}, {"compound_id": 3261188, "pref_name": "3-[2,4-BIS(DIMETHYLAMINO)PHENYL]-3-[4-(DIETHYLAMINO)-O-TOLYL]PHTHALIDE", "inchikey": "YEWGFFJIKYOBSD-UHFFFAOYSA-N", "inchi": "InChI=1/C29H35N3O2/c1-8-32(9-2)22-15-16-24(20(3)18-22)29(25-13-11-10-12-23(25)28(33)34-29)26-17-14-21(30(4)5)19-27(26)31(6)7/h10-19H,8-9H2,1-7H3", "smiles": "O=C1OC(C=2C=CC=CC12)(C3=CC=C(C=C3N(C)C)N(C)C)C4=CC=C(C=C4C)N(CC)CC"}, {"compound_id": 2125454, "pref_name": "THIOTHIXENE HYDROCHLORIDE", "inchikey": "MEUAAEMCZUPORO-LRSHZYOCSA-N", "inchi": "InChI=1S/C23H29N3O2S2.2ClH.2H2O/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26;;;;/h4-5,7-11,17H,6,12-16H2,1-3H3;2*1H;2*1H2/b19-8-;;;;", "smiles": "CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.Cl.Cl.O.O"}, {"compound_id": 3209636, "pref_name": "CARPERIDINE", "inchikey": "IXZCNCWEDOHVLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O3/c1-2-22-16(21)17(14-6-4-3-5-7-14)9-12-19(13-10-17)11-8-15(18)20/h3-7H,2,8-13H2,1H3,(H2,18,20)", "smiles": "CCOC(=O)C1(CCN(CCC(N)=O)CC1)c2ccccc2"}, {"compound_id": 3441246, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)PYRIDIN-2(1H)-YLIDENE)NITRAMIDE", "inchikey": "WWRXFYARCUCGGM-SDNWHVSQSA-N", "inchi": "InChI=1S/C11H9ClN4O2/c12-10-5-4-9(7-13-10)8-15-6-2-1-3-11(15)14-16(17)18/h1-7H,8H2/b14-11+", "smiles": "[O-][N+](=O)\\N=C\\1/C=CC=CN1Cc2ccc(Cl)nc2"}, {"compound_id": 3453651, "pref_name": "2-ISOPROPYL-4-METHYLPHENYL 3-(2,4-DICHLOROPHENYL)ACRYLATE", "inchikey": "MHODRSSAPJZYRJ-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H18Cl2O2/c1-12(2)16-10-13(3)4-8-18(16)23-19(22)9-6-14-5-7-15(20)11-17(14)21/h4-12H,1-3H3/b9-6+", "smiles": "CC(C)c1cc(C)ccc1OC(=O)\\C=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3234017, "pref_name": "ETHYL 2-THIENYLACETATE", "inchikey": "QSUANHXENVRFDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2S/c1-2-10-8(9)6-7-4-3-5-11-7/h3-5H,2,6H2,1H3", "smiles": "CCOC(=O)Cc1cccs1"}, {"compound_id": 3444351, "pref_name": "(E)-METHYL-3-(2-CHLOROPHENYL)-2-(PHENYL)-PROP-2-ENOATE", "inchikey": "DMDPQEQSGZOUTO-SDNWHVSQSA-N", "inchi": "InChI=1S/C16H13ClO2/c1-19-16(18)14(12-7-3-2-4-8-12)11-13-9-5-6-10-15(13)17/h2-11H,1H3/b14-11+", "smiles": "COC(=O)\\C(=C\\c1ccccc1Cl)\\c2ccccc2"}, {"compound_id": 3226061, "pref_name": "PREGNA-4,16-DIENE-3,20-DIONE", "inchikey": "VRRHHTISESGZFN-RKFFNLMFSA-N", "inchi": "InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3", "smiles": "O=C1C=C2CCC3C4CC=C(C(=O)C)C4(C)CCC3C2(C)CC1"}, {"compound_id": 3445922, "pref_name": "1-(4-BROMOBENZYL)-3-(4-(2-CHLOROPHENYL)PIPERAZINE-1-CARBONYL)PYRIDINIUM BROMIDE", "inchikey": "VSUVQTHACOIYQY-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H22BrClN3O.BrH/c24-20-9-7-18(8-10-20)16-26-11-3-4-19(17-26)23(29)28-14-12-27(13-15-28)22-6-2-1-5-21(22)25;/h1-11,17H,12-16H2;1H/q+1;/p-1", "smiles": "[Br-].Clc1ccccc1N2CCN(CC2)C(=O)c3ccc[n+](Cc4ccc(Br)cc4)c3"}, {"compound_id": 3434402, "pref_name": "BISDETHIOBIS(METHYLTHIO)GLIOTOXIN", "inchikey": "DPYAQFVXNBCLEG-YZENIEGJSA-N", "inchi": "InChI=1S/C15H20N2O4S2/c1-16-13(21)15(23-3)10-5-4-6-11(19)9(10)7-17(15)12(20)14(16,8-18)22-2/h4-6,9,11,18-19H,7-8H2,1-3H3/t9-,11-,14+,15+/m0/s1", "smiles": "CS[C@@]1(CO)N(C)C(=O)[C@@]2(SC)N(C[C@@H]3[C@@H](O)C=CC=C23)C1=O"}, {"compound_id": 3439713, "pref_name": "4-(3-METHOXYBENZYLIDENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE", "inchikey": "QLTKTTIKQFRHQF-DEDYPNTBSA-N", "inchi": "InChI=1S/C19H19N3O2/c1-14-18(20-13-15-8-7-11-17(12-15)24-3)19(23)22(21(14)2)16-9-5-4-6-10-16/h4-13H,1-3H3/b20-13+", "smiles": "COc1cccc(\\C=N\\C2=C(C)N(C)N(C2=O)c3ccccc3)c1"}, {"compound_id": 3245040, "pref_name": "ACETALDEHYDE, [(3A,4,5,6,7,7A-HEXAHYDRO- 4,7-METHANO-1H-INDEN-6-YL)OXY]-", "inchikey": "IKAWYZAMQMXCJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c13-4-5-14-12-7-8-6-11(12)10-3-1-2-9(8)10/h1-2,4,8-12H,3,5-7H2", "smiles": "O=CCOC1CC2CC1C3CC=CC23"}, {"compound_id": 3209059, "pref_name": "BIS(2-METHYLPROPYL) (3-PHENYLALLYLIDENE)MALONATE", "inchikey": "UYXJOXINCKDHDM-DHZHZOJOSA-N", "inchi": "InChI=1S/C20H26O4/c1-15(2)13-23-19(21)18(20(22)24-14-16(3)4)12-8-11-17-9-6-5-7-10-17/h5-12,15-16H,13-14H2,1-4H3/b11-8+", "smiles": "CC(C)COC(=O)C(=C/C=C/c1ccccc1)C(=O)OCC(C)C"}, {"compound_id": 2320735, "pref_name": "VOXILAPREVIR", "inchikey": "MKDALIOACIEUJM-XCFCBFDASA-N", "inchi": "InChI=1S/C42H58F2N6O9S/c1-9-25-30-21-50(31(25)34(51)48-41(20-26(41)22(2)3)37(53)49-60(55,56)40(7)16-17-40)36(52)33(39(4,5)6)47-38(54)59-29-18-23(29)12-10-11-15-42(43,44)32-35(58-30)46-28-19-24(57-8)13-14-27(28)45-32/h13-14,19,22-23,25-26,29-31,33H,9-12,15-18,20-21H2,1-8H3,(H,47,54)(H,48,51)(H,49,53)/t23-,25-,26+,29-,30+,31+,33-,41-/m1/s1", "smiles": "CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(C)C"}, {"compound_id": 3239183, "pref_name": "METHYL (2E,5E)-HEPTA-2,5-DIENOATE", "inchikey": "AEKZTVSCWKESCZ-FZWLCVONSA-N", "inchi": "InChI=1/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h3-4,6-7H,5H2,1-2H3", "smiles": "O=C(OC)C=CCC=CC"}, {"compound_id": 3236031, "pref_name": "OCTANE-2,3-DIONE", "inchikey": "XCBBNTFYSLADTO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3", "smiles": "O=C(C(=O)CCCCC)C"}, {"compound_id": 2322398, "pref_name": "CYTOSINE", "inchikey": "OPTASPLRGRRNAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)", "smiles": "Nc1cc[nH]c(=O)n1"}, {"compound_id": 3238203, "pref_name": "1,3,5-TRIAZINE-2,4,6-TRIAMINE, COMPOUND WITH 3,9-DIHYDROXY-2,4,8,10-TETRAOXA-3,9-DIPHOSPHASPIRO[5.5]UNDECANE 3,9-DIOXIDE (2:1)", "inchikey": "JCDRSDQQFZMLMN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O8P2.2C3H6N6/c6-14(7)10-1-5(2-11-14)3-12-15(8,9)13-4-5;2*4-1-7-2(5)9-3(6)8-1/h1-4H2,(H,6,7)(H,8,9);2*(H6,4,5,6,7,8,9)", "smiles": "O=P1(O)OCC2(CO1)COP(=O)(O)OC2.N=1C(=NC(=NC1N)N)N.N=1C(=NC(=NC1N)N)N"}, {"compound_id": 3448739, "pref_name": "(E)-(4-FLUOROPHENYL)(2-((4-(TRIFLUOROMETHYL)PHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "XONSYICLSFVREU-SZXQPVLSSA-N", "inchi": "InChI=1S/C22H17F4NO2/c1-28-27-21(15-6-10-18(23)11-7-15)20-5-3-2-4-16(20)14-29-19-12-8-17(9-13-19)22(24,25)26/h2-13H,14H2,1H3/b27-21+", "smiles": "CO\\N=C(/c1ccc(F)cc1)\\c2ccccc2COc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3213190, "pref_name": "1-CHLOROHEXAHYDRO-2H-AZEPIN-2-ONE", "inchikey": "FCWAYYDINOPRFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10ClNO/c7-8-5-3-1-2-4-6(8)9/h1-5H2", "smiles": "ClN1CCCCCC1=O"}, {"compound_id": 3451216, "pref_name": "N-(4-PYRROL-1-YL)-4-FLUORO-3-TRIFLUOROMETHYLBENZOYL)BENZOIC ACID HYDRAZIDE", "inchikey": "PCJMOUVDOVFOGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13F4N3O2/c20-16-8-5-13(11-15(16)19(21,22)23)18(28)25-24-17(27)12-3-6-14(7-4-12)26-9-1-2-10-26/h1-11H,(H,24,27)(H,25,28)", "smiles": "Fc1ccc(cc1C(F)(F)F)C(=O)NNC(=O)c2ccc(cc2)n3cccc3"}, {"compound_id": 3221156, "pref_name": "2,3,23-TRIHYDROXY-29-METHOXY-11,29-DIOXOOLEAN-12-EN-28-OIC ACID (ESCULENTAGENIN)", "inchikey": "UDGHUYMQCJZOHS-BUPAAZKASA-N", "inchi": "InChI=1S/C31H46O8/c1-26(25(38)39-6)9-11-31(24(36)37)12-10-29(4)17(18(31)14-26)13-19(33)22-27(2)15-20(34)23(35)28(3,16-32)21(27)7-8-30(22,29)5/h13,18,20-23,32,34-35H,7-12,14-16H2,1-6H3,(H,36,37)/t18-,20+,21?,22-,23+,26-,27+,28+,29-,30-,31+/m1/s1", "smiles": "C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC"}, {"compound_id": 3444873, "pref_name": "5-(4-METHYLPHENYLSELANYL)-1-(TOLUENE-4-SULFONYL)-1H-TETRAZOLE", "inchikey": "JYKBMUWWMBGWSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2SSe/c1-11-3-7-13(8-4-11)22(20,21)19-15(16-17-18-19)23-14-9-5-12(2)6-10-14/h3-10H,1-2H3", "smiles": "Cc1ccc([Se]c2nnnn2S(=O)(=O)c3ccc(C)cc3)cc1"}, {"compound_id": 3248020, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, TETRADECYL ESTER", "inchikey": "ATZHWSYYKQKSSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(19)17(2)3/h2,4-16H2,1,3H3", "smiles": "CCCCCCCCCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3229368, "pref_name": "MCPA", "inchikey": "WHKUVVPPKQRRBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)", "smiles": "c1(c(cc(Cl)cc1)C)OCC(O)=O"}, {"compound_id": 3428926, "pref_name": "6-BUTYL-3-METHYL-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRIDIN-2-ONE ", "inchikey": "SLOPYEAGDAPADE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N5O/c1-3-4-7-20-15-10-17(2)24(30)29(20)16-18-11-13-19(14-12-18)21-8-5-6-9-22(21)23-25-27-28-26-23/h5-6,8-15H,3-4,7,16H2,1-2H3,(H,25,26,27,28)", "smiles": "CCCCC1=CC=C(C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3442940, "pref_name": "ETHYL 4-(4-(3-(4-FLUORO-3-METHYLPHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "JQOVRLPIDZPKGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN4O2S2/c1-4-29-20(28)18-13(3)24-21(30)27-19(18)14-5-7-15(8-6-14)25-22(31)26-16-9-10-17(23)12(2)11-16/h5-11,19H,4H2,1-3H3,(H2,24,27,30)(H2,25,26,31)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3ccc(F)c(C)c3)cc2"}, {"compound_id": 3450821, "pref_name": "2-(4-CHLORO-PHENYL)-1,1-DIOXO-1,2,4,5,6,7-HEXAHYDRO-1LAMBDA*6*-BENZO[D]ISOTHIAZOL-3-ONE", "inchikey": "KUTUNACEZIWXFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClNO3S/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)19(15,17)18/h5-8H,1-4H2", "smiles": "Clc1ccc(cc1)N2C(=O)C3=C(CCCC3)S2(=O)=O"}, {"compound_id": 3205488, "pref_name": "P-FORMYLCINNAMIC ACID", "inchikey": "LBOUHDMYVURTMA-AATRIKPKSA-N", "inchi": "InChI=1/C10H8O3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-7H,(H,12,13)", "smiles": "O=CC1=CC=C(C=CC(=O)O)C=C1"}, {"compound_id": 3460671, "pref_name": "3-(4-BROMOPHENYL)-4-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-1-PHENYL-1H-PYRAZOLE", "inchikey": "YJOSCMZATNKHDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19BrN4/c1-18-16-24(30(27-18)22-10-6-3-7-11-22)23-17-29(21-8-4-2-5-9-21)28-25(23)19-12-14-20(26)15-13-19/h2-17H,1H3", "smiles": "Cc1cc(c2cn(nc2c3ccc(Br)cc3)c4ccccc4)n(n1)c5ccccc5"}, {"compound_id": 3449052, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(METHYLTHIO)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "UETIUKKLDQXSLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N6O5S2/c1-25-10-8-11(26-2)18-14(17-10)19-15(22)20-28(23,24)13-12(27-3)16-9-6-4-5-7-21(9)13/h4-8H,1-3H3,(H2,17,18,19,20,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(SC)nc3ccccn23)n1"}, {"compound_id": 3428669, "pref_name": "N-(9-AMINO-6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ACRIDIN-3-YLMETHYL)-4-TRIFLUOROMETHYL-BENZAMIDE ", "inchikey": "FTEVEABUGCVYPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24F3N3O3/c1-32-20-10-17-19(11-21(20)33-2)30-18-9-13(3-8-16(18)22(17)28)12-29-23(31)14-4-6-15(7-5-14)24(25,26)27/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H2,28,30)(H,29,31)", "smiles": "COc1cc2nc3CC(CNC(=O)c4ccc(cc4)C(F)(F)F)CCc3c(N)c2cc1OC"}, {"compound_id": 3226492, "pref_name": "ETHANOL, 2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]-, N-(2-HYDROXYETHYL) DERIV.", "inchikey": "UIVFIHRGZKHWHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H21N3O2/c12-7-5-10-3-1-9-2-4-11-6-8-13/h9-13H,1-8H2", "smiles": "OCCNCCNCCNCCO"}, {"compound_id": 3221046, "pref_name": "5-METHYL-2-THIOPHENECARBOXALDEHYDE", "inchikey": "VAUMDUIUEPIGHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3", "smiles": "Cc1ccc(s1)C=O"}, {"compound_id": 3439143, "pref_name": "4-(4-(4-ETHYLPIPERAZIN-1-YL)-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YLOXY)-2H-CHROMEN-2-ONE", "inchikey": "RXAQVNNMUIQDSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N6O3/c1-2-29-12-14-30(15-13-29)23-26-22(25-17-8-4-3-5-9-17)27-24(28-23)33-20-16-21(31)32-19-11-7-6-10-18(19)20/h3-11,16H,2,12-15H2,1H3,(H,25,26,27,28)", "smiles": "CCN1CCN(CC1)c2nc(Nc3ccccc3)nc(OC4=CC(=O)Oc5ccccc45)n2"}, {"compound_id": 2127836, "pref_name": "PIMONIDAZOLE", "inchikey": "WVWOOAYQYLJEFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O3/c16-10(8-13-5-2-1-3-6-13)9-14-7-4-12-11(14)15(17)18/h4,7,10,16H,1-3,5-6,8-9H2", "smiles": "O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1"}, {"compound_id": 3205534, "pref_name": "AMHC (3-[2-(N,N-DIETHYL-NMETHYLAMMONIUM)ETHYL]-7-HYDROXY-4-METHYLCOUMARIN)", "inchikey": "JGXGFWUTRXWEJX-UHFFFAOYSA-O", "inchi": "InChI=1S/C17H23NO3/c1-5-18(4,6-2)10-9-15-12(3)14-8-7-13(19)11-16(14)21-17(15)20/h7-8,11H,5-6,9-10H2,1-4H3/p+1", "smiles": "CC[N+](C)(CC)CCc1c(C)c2ccc(=O)cc2oc1O"}, {"compound_id": 3200213, "pref_name": "7-HYDROXY-BETA-THUJONE", "inchikey": "BWIMEHVFTVSHCC-NYNCVSEMSA-N", "inchi": "InChI=1S/C10H16O2/c1-6-7-4-10(7,5-8(6)11)9(2,3)12/h6-7,12H,4-5H2,1-3H3/t6-,7+,10+/m0/s1", "smiles": "C[C@H]1[C@H]2C[C@]2(CC1=O)C(C)(C)O"}, {"compound_id": 3443896, "pref_name": "NICOTINIC ACID(3-NITRO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "IFTJSWBIMVIQBU-OVCLIPMQSA-N", "inchi": "InChI=1S/C13H10N4O3/c18-13(11-4-2-6-14-9-11)16-15-8-10-3-1-5-12(7-10)17(19)20/h1-9H,(H,16,18)/b15-8+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\NC(=O)c2cccnc2)c1"}, {"compound_id": 3443179, "pref_name": "RAC-METHYL 2,6-DIMETHYL-4-(4-NITROPHENYL)-5-(3-(4-PHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "OBISJMILURQNPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H36N4O5/c1-20-26(28(27(21(2)32-20)30(36)39-3)24-10-12-25(13-11-24)34(37)38)29(35)31-16-7-17-33-18-14-23(15-19-33)22-8-5-4-6-9-22/h4-6,8-13,23,28,32H,7,14-19H2,1-3H3,(H,31,35)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)c4ccccc4)C"}, {"compound_id": 3209190, "pref_name": "4-AMINOACETANILIDE", "inchikey": "CHMBIJAOCISYEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)", "smiles": "CC(=O)NC1=CC=C(N)C=C1"}, {"compound_id": 3203586, "pref_name": "PITUXATE", "inchikey": "RBGWIGCQQIJVGI-UHFFFAOYSA-N", "inchi": 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"BGZZWXTVIYUUEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)", "smiles": "CS(=O)(=O)NC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3430834, "pref_name": "SKULLCAPFLAVONE II", "inchikey": "GMQFOKBGMKVUQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3", "smiles": "COc1cccc(O)c1C2=CC(=O)c3c(O)c(OC)c(OC)c(OC)c3O2"}, {"compound_id": 3215913, "pref_name": "METHYL N-(5-(ACETYLAMINO)-2-METHOXYPHENYL)-N-(3-METHOXY-3-OXOPROPYL)-BETA-ALANINATE", "inchikey": "XUBDTGBUGMAAHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O6/c1-12(20)18-13-5-6-15(23-2)14(11-13)19(9-7-16(21)24-3)10-8-17(22)25-4/h5-6,11H,7-10H2,1-4H3,(H,18,20)", "smiles": "COC(=O)CCN(CCC(=O)OC)c1cc(NC(=O)C)ccc1OC"}, {"compound_id": 3197929, "pref_name": "4-BROMOTHIOPHENE-2-CARBALDEHYDE", "inchikey": "PDONIKHDXYHTLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3BrOS/c6-4-1-5(2-7)8-3-4/h1-3H", "smiles": "Brc1csc(C=O)c1"}, {"compound_id": 3427769, "pref_name": "(S)-3-[4-(2-DIPHENYLAMINO-ETHOXY)-PHENYL]-2-ETHOXY-PROPIONIC ACID ", "inchikey": "KASBLUIPHVTDNF-DEOSSOPVSA-N", "inchi": "InChI=1S/C25H27NO4/c1-2-29-24(25(27)28)19-20-13-15-23(16-14-20)30-18-17-26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,24H,2,17-19H2,1H3,(H,27,28)/t24-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OCCN(c2ccccc2)c3ccccc3)cc1)C(=O)O"}, {"compound_id": 3257155, "pref_name": "9-ANTHRACENECARBOXALDEHYDE", "inchikey": "YMNKUHIVVMFOFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H", "smiles": "O=Cc1c2ccccc2cc2ccccc12"}, {"compound_id": 3446909, "pref_name": "RS-TRANS-4-BROMO-N-(4-CHLOROBENZYL)-N-ISOBUTYLDEC-2-ENAMIDE", "inchikey": "UOHVOCBNPSTXRQ-SDNWHVSQSA-N", "inchi": "InChI=1S/C21H31BrClNO/c1-4-5-6-7-8-19(22)11-14-21(25)24(15-17(2)3)16-18-9-12-20(23)13-10-18/h9-14,17,19H,4-8,15-16H2,1-3H3/b14-11+", "smiles": "CCCCCCC(Br)\\C=C\\C(=O)N(CC(C)C)Cc1ccc(Cl)cc1"}, {"compound_id": 3218197, "pref_name": "UNII-3ES85MM31Y", "inchikey": "NIBCDDKWFDEBEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H35N7O4S/c1-4-17-39-24-11-10-21(40(37,38)34-15-13-33(6-3)14-16-34)18-22(24)27-30-25-23(5-2)35(32-26(25)28(36)31-27)19-20-9-7-8-12-29-20/h7-12,18H,4-6,13-17,19H2,1-3H3,(H,30,31,36)", "smiles": "CCCOc1ccc(cc1c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1)S(=O)(=O)N1CCN(CC)CC1"}, {"compound_id": 3247221, "pref_name": "4-FLUORO-2-IODOTOLUENE", "inchikey": "RZGYAMQMAVTAKP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FI/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3", "smiles": "FC1=CC=C(C(I)=C1)C"}, {"compound_id": 3455394, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-METHYLIMIDAZO[1,2-B]PYRIDAZINE-3-SULFONAMIDE", "inchikey": "POMQPCCZUMVELW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N7O5S/c1-8-12(21-9(16-8)5-4-6-15-21)27(23,24)20-14(22)19-13-17-10(25-2)7-11(18-13)26-3/h4-7H,1-3H3,(H2,17,18,19,20,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C)nc3cccnn23)n1"}, {"compound_id": 3226511, "pref_name": "3-ETHYLHEPTAN-1-OL", "inchikey": "VRZRVMXNGMZLDB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-3-5-6-9(4-2)7-8-10/h9-10H,3-8H2,1-2H3", "smiles": "OCCC(CC)CCCC"}, {"compound_id": 3243079, "pref_name": "2-(1-ETHYLPENTYL)-1,3-DIOXAN-5-OL", "inchikey": "KTDOCHWZNXJZHB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O3/c1-3-5-6-9(4-2)11-13-7-10(12)8-14-11/h9-12H,3-8H2,1-2H3", "smiles": "OC1COC(OC1)C(CC)CCCC"}, {"compound_id": 3260757, "pref_name": "1H-IMIDAZOLE, 2-METHYL-1-(PHENYLMETHYL)-", "inchikey": "FBHPRUXJQNWTEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2/c1-10-12-7-8-13(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3", "smiles": "Cc1nccn1Cc1ccccc1"}, {"compound_id": 3453835, "pref_name": "N-(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YLCARBAMOYL)-1-((2-FLUOROETHOXY)METHYL)NAPHTHALENE-2-SULFONAMIDE", "inchikey": "CPHHGALGVCVSSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20FN5O6S/c1-29-18-22-16(23-19(24-18)30-2)21-17(26)25-32(27,28)15-8-7-12-5-3-4-6-13(12)14(15)11-31-10-9-20/h3-8H,9-11H2,1-2H3,(H2,21,22,23,24,25,26)", "smiles": "COc1nc(NC(=O)NS(=O)(=O)c2ccc3ccccc3c2COCCF)nc(OC)n1"}, {"compound_id": 3448469, "pref_name": "(E)-(2-CHLOROPHENYL)(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "MJGGTNJREICKPT-NHFJDJAPSA-N", "inchi": "InChI=1S/C21H16ClF3N2O2/c1-28-27-20(17-8-4-5-9-18(17)22)16-7-3-2-6-14(16)13-29-19-11-10-15(12-26-19)21(23,24)25/h2-12H,13H2,1H3/b27-20+", "smiles": "CO\\N=C(\\c1ccccc1Cl)/c2ccccc2COc3ccc(cn3)C(F)(F)F"}, {"compound_id": 3427204, "pref_name": "TAXOL ANALOGUE ", "inchikey": "GDYFQMITGVSQJQ-JBTWBBNCSA-N", "inchi": "InChI=1S/C48H53NO14/c1-25-16-14-15-21-31(25)42(55)49-36(29-17-10-8-11-18-29)37(53)44(57)61-32-23-48(58)41(62-43(56)30-19-12-9-13-20-30)39-46(7,33(52)22-34-47(39,24-59-34)63-28(4)51)40(54)38(60-27(3)50)35(26(32)2)45(48,5)6/h8-21,32-34,36-39,41,52-53,58H,22-24H2,1-7H3,(H,49,55)/t32-,33-,34+,36-,37+,38+,39-,41-,46+,47-,48+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6C)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3258665, "pref_name": "4-AMINO-3,6-BIS[[5-[[4-CHLORO-6-[(O-TOLYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHOPHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "XRCOWDWRWQBLFK-UHFFFAOYSA-N", "inchi": "InChI=1/C42H33Cl2N15O13S4/c1-19-7-3-5-9-24(19)48-41-52-37(43)50-39(54-41)46-22-11-13-28(73(61,62)63)26(17-22)56-58-34-30(75(67,68)69)15-21-16-31(76(70,71)72)35(36(60)32(21)33(34)45)59-57-27-18-23(12-14-29(27)74(64,65)66)47-40-51-38(44)53-42(55-40)49-25-10-6-4-8-20(25)2/h3-18,60H,45H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,46,48,50,52,54)(H2,47,49,51,53,55)", "smiles": "O=S(=O)(O)C1=CC=C(C=C1N=NC2=C(O)C=3C(C=C2S(=O)(=O)O)=CC(=C(N=NC4=CC(=CC=C4S(=O)(=O)O)NC5=NC(Cl)=NC(=N5)NC=6C=CC=CC6C)C3N)S(=O)(=O)O)NC7=NC(Cl)=NC(=N7)NC=8C=CC=CC8C"}, {"compound_id": 3248192, "pref_name": "4,5-DIETHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "UEUMMYRZUZKMRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3O/c1-3-5-7-8-6(10)9(5)4-2/h3-4H2,1-2H3,(H,8,10)", "smiles": "CCn1c(=O)[nH]nc1CC"}, {"compound_id": 3433966, "pref_name": "4-CHLORO-N'-(2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZONIC(DIETHYL PHOSPHORIC)ANHYDRIDE", "inchikey": "DCCICMVFCROFFM-NMWGTECJSA-N", "inchi": 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"1,3,7-NONATRIENE, 4,8-DIMETHYL-", "inchikey": "LUKZREJJLWEWQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+", "smiles": "CC(=CCC/C(=C/C=C)/C)C"}, {"compound_id": 3457309, "pref_name": "(6-METHYL-1,1-DIOXO-2,3-DIHYDRO-1H-1LAMBDA*6*-IMIDAZO[2,1-B]THIAZOL-5-YL)-PIPERIDIN-1-YL-METHANONE", "inchikey": "FUUIWXFRVCNAFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N3O3S/c1-9-10(11(16)14-5-3-2-4-6-14)15-7-8-19(17,18)12(15)13-9/h2-8H2,1H3", "smiles": "Cc1nc2n(CCS2(=O)=O)c1C(=O)N3CCCCC3"}, {"compound_id": 3249288, "pref_name": "SODIUM PENTACHLOROBENZENETHIOLATE", "inchikey": "AAVQRRMGGBTNAA-UHFFFAOYSA-M", "inchi": "InChI=1/C6HCl5S.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1", "smiles": "[Na+].[S-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3200782, "pref_name": "3,6-NONADIEN-1-OL", "inchikey": "PICGPEBVZGCYBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,10H,2,5,8-9H2,1H3", "smiles": "CCC=CCC=CCCO"}, {"compound_id": 3447537, "pref_name": "5-(4-CHLOROPHENYLCARBAMOYL)BENZO[C][1,2,5]OXADIAZOLE 1-OXIDE ", "inchikey": "WJJCGMOFGGXETN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN3O3/c14-9-2-4-10(5-3-9)15-13(18)8-1-6-12-11(7-8)16-20-17(12)19/h1-7H,(H,15,18)", "smiles": "[O-][n+]1onc2cc(ccc12)C(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3449371, "pref_name": "1-CYANOALLYL PROPIONATE", "inchikey": "DOSSBQVDQUEONJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c1-3-6(5-8)10-7(9)4-2/h3,6H,1,4H2,2H3", "smiles": "CCC(=O)OC(C=C)C#N"}, {"compound_id": 3240860, "pref_name": "1,1-BIS(TRIETHOXYSILYL)ETHANE", "inchikey": "FOQJQXVUMYLJSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H34O6Si2/c1-8-15-21(16-9-2,17-10-3)14(7)22(18-11-4,19-12-5)20-13-6/h14H,8-13H2,1-7H3", "smiles": "CCO[Si](OCC)(OCC)C(C)[Si](OCC)(OCC)OCC"}, {"compound_id": 3442593, "pref_name": "(E)-METHYL 1-(4-((2-BUTYL-5-((3-BUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)PHENYL)CYCLOPENTANECARBOXYLATE", "inchikey": "JCRZPGGPEZRMQN-HKOYGPOVSA-N", "inchi": "InChI=1S/C29H38N4O4/c1-4-6-10-25-30-19-23(18-24-26(34)31-28(36)32(24)17-7-5-2)33(25)20-21-11-13-22(14-12-21)29(27(35)37-3)15-8-9-16-29/h11-14,18-19H,4-10,15-17,20H2,1-3H3,(H,31,34,36)/b24-18+", "smiles": "CCCCN1C(=O)NC(=O)/C/1=C\\c2cnc(CCCC)n2Cc3ccc(cc3)C4(CCCC4)C(=O)OC"}, {"compound_id": 2324619, "pref_name": "SENEXIN B", "inchikey": "VNADJTWHOAMTLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N6O/c1-32-10-12-33(13-11-32)27(34)23-6-5-21-14-19(2-4-22(21)16-23)8-9-29-26-24-15-20(17-28)3-7-25(24)30-18-31-26/h2-7,14-16,18H,8-13H2,1H3,(H,29,30,31)", "smiles": "CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1"}, {"compound_id": 3443819, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(4-NITROPHENYL)AMIDE", "inchikey": "KWQPSJNXQYENHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN4O5/c22-17-10-15-19(14-2-1-7-23-18(14)17)25(8-9-27)11-16(20(15)28)21(29)24-12-3-5-13(6-4-12)26(30)31/h1-7,10-11,27H,8-9H2,(H,24,29)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(cc2)[N+](=O)[O-])C(=O)c3cc(Cl)c4ncccc4c13"}, {"compound_id": 3442450, "pref_name": "ETHYL 4-OXO-7-(TRIFLUOROMETHYL)-3-(3-(TRIFLUOROMETHYL)PHENYL)-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "MYUCLEQUSWGWIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F6N5O3/c1-2-29-12(27)9-10(15(19,20)21)23-26-11(9)22-24-25(13(26)28)8-5-3-4-7(6-8)14(16,17)18/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1c2N=NN(C(=O)n2nc1C(F)(F)F)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3122949, "pref_name": "PADNARSERTIB", "inchikey": "MRFOPLWJZULAQD-SWGQDTFXSA-N", "inchi": "InChI=1S/C35H29F3N4O3/c36-28-9-7-24(8-10-28)30-19-26(23-3-5-25(6-4-23)34(44)42-15-13-35(37,38)14-16-42)17-27-18-29(45-33(27)30)21-41-32(43)12-2-22-1-11-31(39)40-20-22/h1-12,17-20H,13-16,21H2,(H2,39,40)(H,41,43)/b12-2+", "smiles": "Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1"}, {"compound_id": 3446753, "pref_name": "(2S,2'S,5S,5'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(5-METHYL-2-PHENYLTHIAZOLIDIN-4-ONE)", "inchikey": "SFUNWVDIBHRLDC-OXFWVDDSSA-N", "inchi": "InChI=1S/C34H32N2O2S2/c1-23-31(37)35(33(39-23)27-9-5-3-6-10-27)29-19-15-25(16-20-29)13-14-26-17-21-30(22-18-26)36-32(38)24(2)40-34(36)28-11-7-4-8-12-28/h3-12,15-24,33-34H,13-14H2,1-2H3/t23-,24-,33-,34-/m0/s1", "smiles": "C[C@@H]1S[C@H](N(C1=O)c2ccc(CCc3ccc(cc3)N4[C@@H](S[C@@H](C)C4=O)c5ccccc5)cc2)c6ccccc6"}, {"compound_id": 3198833, "pref_name": "2-ETHYLDODECANOIC ACID", "inchikey": "SDKATVAEMVYSAB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13(4-2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)", "smiles": "O=C(O)C(CC)CCCCCCCCCC"}, {"compound_id": 3447667, "pref_name": "3-(2,4-DICHLORO-5-(PROP-2-YNYLOXY)PHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "ATTVDRBNQKYLSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2NO4/c1-4-5-21-12-7-11(9(16)6-10(12)17)18-14(19)13(8(2)3)22-15(18)20/h1,6-7H,5H2,2-3H3", "smiles": "CC(=C1OC(=O)N(C1=O)c2cc(OCC#C)c(Cl)cc2Cl)C"}, {"compound_id": 3429906, "pref_name": "2-(2-(4-CHLOROBENZYLOXY)-5-NITROBENZYLIDENE)HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "PXMBUQVULVWSQL-UFWORHAWSA-N", "inchi": "InChI=1S/C15H14ClN5O3/c16-12-3-1-10(2-4-12)9-24-14-6-5-13(21(22)23)7-11(14)8-19-20-15(17)18/h1-8H,9H2,(H4,17,18,20)/b19-8+", "smiles": "NC(=N)N\\N=C\\c1cc(ccc1OCc2ccc(Cl)cc2)[N+](=O)[O-]"}, {"compound_id": 3231466, "pref_name": "PHENETHYL ISOTHIOCYANATE", "inchikey": "IZJDOKYDEWTZSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2", "smiles": "S=C=NCCc1ccccc1"}, {"compound_id": 3237867, "pref_name": "TRISODIUM 4-[[1-HYDROXY-6-[[[(5-HYDROXY-7-SULPHONATO-2-NAPHTHYL)AMINO]CARBONYL]AMINO]-3-SULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "ZKQHPPVXRBTMAM-UHFFFAOYSA-K", "inchi": "InChI=1/C31H22N4O12S3.3Na/c36-26-15-20(48(39,40)41)13-16-11-18(5-7-21(16)26)32-31(38)33-19-6-8-22-17(12-19)14-28(50(45,46)47)29(30(22)37)35-34-25-9-10-27(49(42,43)44)24-4-2-1-3-23(24)25;;;/h1-15,36-37H,(H2,32,33,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC=1C=CC2=C(O)C=C(C=C2C1)S(=O)(=O)[O-])NC=3C=CC=4C(C3)=CC(=C(N=NC5=CC=C(C=6C=CC=CC56)S(=O)(=O)[O-])C4O)S(=O)(=O)[O-]"}, {"compound_id": 2124851, "pref_name": "OXAPROZIN", "inchikey": "OFPXSFXSNFPTHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)", "smiles": "O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1"}, {"compound_id": 3255298, "pref_name": "1,2,3,7,8-PENTACHLORODIBENZO-P-DIOXIN (1,2,3,7,8-PECDD)", "inchikey": "FSPZPQQWDODWAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H", "smiles": "c1c2c(cc(c1Cl)Cl)Oc3c(cc(c(c3Cl)Cl)Cl)O2"}, {"compound_id": 3239741, "pref_name": "3-AMINOPYRAZINE-2-CARBOXYLIC ACID", "inchikey": "ZAGZIOYVEIDDJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10)", "smiles": "Nc1nccnc1C(O)=O"}, {"compound_id": 3212754, "pref_name": "1-(3-METHYL-2-FURYL)PROPAN-1-ONE", "inchikey": "VMZSEQYQURLQCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-3-7(9)8-6(2)4-5-10-8/h4-5H,3H2,1-2H3", "smiles": "CCC(=O)c1c(C)cco1"}, {"compound_id": 3455131, "pref_name": "N-(4-(2-CHLORO-1,1,2-TRIFLUOROETHYLTHIO)-2-FLUOROPHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "LHKLJIKWWMEOSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClF6N2O2S/c17-14(21)16(22,23)28-7-4-5-11(10(20)6-7)24-15(27)25-13(26)12-8(18)2-1-3-9(12)19/h1-6,14H,(H2,24,25,26,27)", "smiles": "FC(Cl)C(F)(F)Sc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1"}, {"compound_id": 2126245, "pref_name": "CI-1040", "inchikey": "GFMMXOIFOQCCGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)", "smiles": "O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl"}, {"compound_id": 3444966, "pref_name": "(R)(-)-2-[3-[4-(4-CHLOROPHENYL)PHENYLMETHYL]PIPERAZINE-1-YL]PROPYLAMINO ACETIC ACID", "inchikey": "LYVWVRYCJMCAKN-JOCHJYFZSA-N", "inchi": "InChI=1S/C22H28ClN3O2/c23-20-9-7-19(8-10-20)22(18-5-2-1-3-6-18)26-15-13-25(14-16-26)12-4-11-24-17-21(27)28/h1-3,5-10,22,24H,4,11-17H2,(H,27,28)/t22-/m1/s1", "smiles": "OC(=O)CNCCCN1CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3"}, {"compound_id": 3204506, "pref_name": "MALONAMIDE", "inchikey": "WRIRWRKPLXCTFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)", "smiles": "NC(=O)CC(=O)N"}, {"compound_id": 3444205, "pref_name": "(S-CIS)-ANTI-N(1)-FURFURYLIDENE-N(2)-T(3)-METHYL-R(2),C(6)-DIPHENYLPIPERIDIN-4-ONEAZINE", "inchikey": "JDHQHTPTHOGYCV-CUTDKUKZSA-N", "inchi": "InChI=1S/C23H23N3O/c1-17-21(26-24-16-20-13-8-14-27-20)15-22(18-9-4-2-5-10-18)25-23(17)19-11-6-3-7-12-19/h2-14,16-17,22-23,25H,15H2,1H3/b24-16+,26-21+", "smiles": "CC1C(NC(C/C/1=N\\N=C\\c2occc2)c3ccccc3)c4ccccc4"}, {"compound_id": 3197720, "pref_name": "DISIALYL-N-TETRAOSE", "inchikey": "FCIROHDMPFOSFG-LAVSNGQLSA-N", "inchi": "InChI=1S/C48H79N3O37/c1-12(57)49-23-15(60)4-47(45(74)75,86-37(23)26(64)17(62)6-52)78-11-22-30(68)36(25(51-14(3)59)42(82-22)85-39-28(66)19(8-54)80-43(33(39)71)83-35-21(10-56)79-41(73)32(70)31(35)69)84-44-34(72)40(29(67)20(9-55)81-44)88-48(46(76)77)5-16(61)24(50-13(2)58)38(87-48)27(65)18(63)7-53/h15-44,52-56,60-73H,4-11H2,1-3H3,(H,49,57)(H,50,58)(H,51,59)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41?,42-,43-,44-,47+,48-/m0/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]5O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O"}, {"compound_id": 3217007, "pref_name": "BENZENEACETIC ACID, .ALPHA.-FORMYL-, METHYL ESTER", "inchikey": "ORJFSDFCHJQCOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-13-10(12)9(7-11)8-5-3-2-4-6-8/h2-7,9H,1H3", "smiles": "COC(=O)C(C=O)c1ccccc1"}, {"compound_id": 3205998, "pref_name": "TETRAISOCYANATOSILANE", "inchikey": "UVVUGWBBCDFNSD-UHFFFAOYSA-N", "inchi": "InChI=1/C4N4O4Si/c9-1-5-13(6-2-10,7-3-11)8-4-12", "smiles": "O=C=N[Si](N=C=O)(N=C=O)N=C=O"}, {"compound_id": 3431645, "pref_name": "2-(NAPHTHALEN-1-YL)-1H-ANTHRA[2,1-D]IMIDAZOLE-6,11-DIONE ", "inchikey": "UMCOPEJXWZMXEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H14N2O2/c28-23-16-9-3-4-10-17(16)24(29)21-19(23)12-13-20-22(21)27-25(26-20)18-11-5-7-14-6-1-2-8-15(14)18/h1-13H,(H,26,27)", "smiles": "O=C1c2ccccc2C(=O)c3c1ccc4nc([nH]c34)c5cccc6ccccc56"}, {"compound_id": 3438722, "pref_name": "ETHYL-6-METHOXY-3-{[(4-METHYL-2-OXO-2H-CHROMEN-7-YL)AMINO]METHYL}-1-BENZOFURAN-2-CARBOXYLATE", "inchikey": "ITKOGMZRPJDWNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21NO6/c1-4-28-23(26)22-18(17-8-6-15(27-3)11-20(17)30-22)12-24-14-5-7-16-13(2)9-21(25)29-19(16)10-14/h5-11,24H,4,12H2,1-3H3", "smiles": "CCOC(=O)c1oc2cc(OC)ccc2c1CNc3ccc4C(=CC(=O)Oc4c3)C"}, {"compound_id": 3250162, "pref_name": "2-PROPENOIC ACID, 3-(4-METHOXYPHENYL)-, PROPYL ESTER", "inchikey": "WZXKPNYMUZGZIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c1-3-10-16-13(14)9-6-11-4-7-12(15-2)8-5-11/h4-9H,3,10H2,1-2H3/b9-6+", "smiles": "CCCOC(=O)/C=C/c1ccc(OC)cc1"}, {"compound_id": 3456314, "pref_name": "2-(4-BROMOPHENYL)TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DIONE", "inchikey": "NDGQNNXSLFWYFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12BrN3O2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2", "smiles": "Brc1ccc(cc1)N2C(=O)N3CCCCN3C2=O"}, {"compound_id": 3221630, "pref_name": "ETHYL 5-HYDROXY-3,4-DIHYDRO-2H-PYRROLE-2-CARBOXYLATE", "inchikey": "QYJOOVQLTTVTJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)", "smiles": "CCOC(=O)C1CCC(=O)N1"}, {"compound_id": 3235801, "pref_name": "MC\u2010FR", "inchikey": "NCIZAPYSXYPFOU-POWPIGGBSA-N", "inchi": "InChI=1S/C52H72N10O12/c1-29(26-30(2)41(74-8)28-36-18-13-10-14-19-36)21-22-37-31(3)44(64)59-39(50(70)71)23-24-42(63)62(7)34(6)47(67)56-33(5)46(66)60-40(27-35-16-11-9-12-17-35)49(69)61-43(51(72)73)32(4)45(65)58-38(48(68)57-37)20-15-25-55-52(53)54/h9-14,16-19,21-22,26,30-33,37-41,43H,6,15,20,23-25,27-28H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,64)(H,60,66)(H,61,69)(H,70,71)(H,72,73)(H4,53,54,55)/b22-21+,29-26+/t30-,31-,32-,33+,37-,38-,39+,40-,41-,43+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3232813, "pref_name": "2-((1-METHYLETHYL)THIO)ETHANOL", "inchikey": "QGONIKZRWOOHBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12OS/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3", "smiles": "CC(C)SCCO"}, {"compound_id": 3243979, "pref_name": "2-NAPHTHALENOL, 1-[(3-NITROPHENYL)AZO]-", "inchikey": "IKTQBBCZGHFCLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3O3/c20-15-9-8-11-4-1-2-7-14(11)16(15)18-17-12-5-3-6-13(10-12)19(21)22/h1-10,17H/b18-16-", "smiles": "[O-][N+](=O)c1cc(N/N=C/2C(=O)C=Cc3c2cccc3)ccc1"}, {"compound_id": 3237980, "pref_name": "(3AS,7AR)-2-(4-HYDROXYBUTYL)-3A,4,5,6,7,7A-HEXAHYDROISOINDOLE-1,3-DIONE", "inchikey": "XRQUXFQQGBBCTI-AOOOYVTPSA-N", "inchi": "InChI=1S/C12H19NO3/c14-8-4-3-7-13-11(15)9-5-1-2-6-10(9)12(13)16/h9-10,14H,1-8H2/t9-,10+", "smiles": "C1CC[C@@H]2[C@H](C1)C(=O)N(CCCCO)C2=O"}, {"compound_id": 3427893, "pref_name": "5-(3-CHLORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-2-OXO-1,2,3,4-TETRAHYDRO-QUINAZOLINE-7-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "KVVJBSJTQQDHPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15Cl3N2O3/c1-30-21(28)13-9-15(12-4-2-5-14(23)8-12)16-11-26-22(29)27(19(16)10-13)20-17(24)6-3-7-18(20)25/h2-10H,11H2,1H3,(H,26,29)", "smiles": "COC(=O)c1cc2N(C(=O)NCc2c(c1)c3cccc(Cl)c3)c4c(Cl)cccc4Cl"}, {"compound_id": 3206294, "pref_name": "DISODIUM 4,4'-BIS[[4-AMINO-6-[(2-HYDROXYETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "QHBWLNCWLAEYIE-SEPHDYHBSA-L", "inchi": "InChI=1/C24H28N12O8S2.2Na/c25-19-31-21(27-7-9-37)35-23(33-19)29-15-5-3-13(17(11-15)45(39,40)41)1-2-14-4-6-16(12-18(14)46(42,43)44)30-24-34-20(26)32-22(36-24)28-8-10-38;;/h1-6,11-12,37-38H,7-10H2,(H,39,40,41)(H,42,43,44)(H4,25,27,29,31,33,35)(H4,26,28,30,32,34,36);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC3=NC(=NC(=N3)NCCO)N)NC4=NC(=NC(=N4)NCCO)N"}, {"compound_id": 3195804, "pref_name": "4-AMINO-5-CHLORO-N-[1-[3-(3-FLUORO-4-HYDROXYPHENOXY)PROPYL]-3BETA-METHOXYPIPERIDINE-4BETA-YL]-2-METHOXYBENZAMIDE", "inchikey": "JXFYESHHMRUHOT-SIKLNZKXSA-N", "inchi": "InChI=1S/C23H29ClFN3O5/c1-31-21-12-18(26)16(24)11-15(21)23(30)27-19-6-8-28(13-22(19)32-2)7-3-9-33-14-4-5-20(29)17(25)10-14/h4-5,10-12,19,22,29H,3,6-9,13,26H2,1-2H3,(H,27,30)/t19-,22+/m0/s1", "smiles": "COc1cc(c(cc1C(=N[C@H]1CCN(CCCOc2ccc(c(c2)F)O)C[C@H]1OC)O)Cl)N"}, {"compound_id": 2127372, "pref_name": "MINOCYCLINE", "inchikey": "DYKFCLLONBREIL-KVUCHLLUSA-N", "inchi": "InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1", "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O"}, {"compound_id": 3432615, "pref_name": "3,3-DIPHENYLPROPANOIC ACID", "inchikey": "BZQGAPWJKAYCHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17)", "smiles": "OC(=O)CC(c1ccccc1)c2ccccc2"}, {"compound_id": 3236914, "pref_name": "OLEYL ACETATE", "inchikey": "GYGAZRPDUOHMAF-KHPPLWFESA-N", "inchi": "InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h10-11H,3-9,12-19H2,1-2H3/b11-10-", "smiles": "CCCCCCCCC=C/CCCCCCCCOC(C)=O"}, {"compound_id": 3443459, "pref_name": "(6-AMINO-2-(4-METHOXYPHENYL)-4H-THIENO[2,3-D][1,3]DITHIIN-5-YL)(4-CHLOROPHENYL)METHANONE", "inchikey": "MTNPHHFAVRMOFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClNO2S3/c1-24-14-8-4-12(5-9-14)19-25-10-15-16(18(22)26-20(15)27-19)17(23)11-2-6-13(21)7-3-11/h2-9,19H,10,22H2,1H3", "smiles": "COc1ccc(cc1)C2SCc3c(S2)sc(N)c3C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3208472, "pref_name": "N,N-DIETHYLPYRIDINE-2-ETHYLAMINE", "inchikey": "PMDWLPBLYZHLHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2/c1-3-13(4-2)10-8-11-7-5-6-9-12-11/h5-7,9H,3-4,8,10H2,1-2H3", "smiles": "CCN(CC)CCc1ncccc1"}, {"compound_id": 3446340, "pref_name": "ETHYL 4-(3'-FLUOROPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "PCCJLNGQSMTZIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17FN4O2/c1-2-28-21(27)18-12-23-20-17(13-24-26(20)16-9-4-3-5-10-16)19(18)25-15-8-6-7-14(22)11-15/h3-13H,2H2,1H3,(H,23,25)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4cccc(F)c4"}, {"compound_id": 3247143, "pref_name": "1,2-BENZENEDICARBOXALDEHYDE", "inchikey": "ZWLUXSQADUDCSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H", "smiles": "O=Cc1ccccc1C=O"}, {"compound_id": 3237759, "pref_name": "6-ETHYL-3-METHYLOCTANE-1,6-DIOL", "inchikey": "CVEQHDJQWCRLHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O2/c1-4-11(13,5-2)8-6-10(3)7-9-12/h10,12-13H,4-9H2,1-3H3", "smiles": "OCCC(C)CCC(O)(CC)CC"}, {"compound_id": 3197544, "pref_name": "OCTADECANOIC ACID, 12-[(1-OXOOCTADECYL)OXY]-, OCTADECYL ESTER", "inchikey": "QGWQWPPETFBXNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H106O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-33-37-41-46-51-57-53(55)49-44-39-35-32-31-34-38-43-48-52(47-42-12-9-6-3)58-54(56)50-45-40-36-30-28-26-24-22-20-18-16-14-11-8-5-2/h52H,4-51H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3207274, "pref_name": "3-(BROMOMETHYL)-1,2,4,5-TETRAFLUOROBENZENE", "inchikey": "QHZBSXQCGIQSID-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3BrF4/c8-2-3-6(11)4(9)1-5(10)7(3)12/h1H,2H2", "smiles": "FC=1C=C(F)C(F)=C(C1F)CBr"}, {"compound_id": 3220953, "pref_name": "BIS(OXIRANYLMETHYL) METHYLCYCLOHEX-4-ENE-1,2-DICARBOXYLATE", "inchikey": "DYNNWXBMMDAYBS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O6/c1-15(14(17)21-9-11-7-19-11)5-3-2-4-12(15)13(16)20-8-10-6-18-10/h2-3,10-12H,4-9H2,1H3", "smiles": "O=C(OCC1OC1)C2CC=CCC2(C(=O)OCC3OC3)C"}, {"compound_id": 3434153, "pref_name": "(S)-1-(3-PHENYLHEPTYL)-1H-1,2,4-TRIAZOLE ", "inchikey": "VHXVJECKQORHQR-HNNXBMFYSA-N", "inchi": "InChI=1S/C15H21N3/c1-2-3-7-15(14-8-5-4-6-9-14)10-11-18-13-16-12-17-18/h4-6,8-9,12-13,15H,2-3,7,10-11H2,1H3/t15-/m0/s1", "smiles": "CCCC[C@@H](CCn1cncn1)c2ccccc2"}, {"compound_id": 3259962, "pref_name": "4,6-DIETHYL-2-METHYL-1,3-BENZENEDIAMINE", "inchikey": "RQEOBXYYEPMCPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2/c1-4-8-6-9(5-2)11(13)7(3)10(8)12/h6H,4-5,12-13H2,1-3H3", "smiles": "CCc1cc(CC)c(N)c(C)c1N"}, {"compound_id": 3226811, "pref_name": "N-[(TRIETHOXYSILYL)METHYL]CYCLOHEXYLAMINE", "inchikey": "WUFHQGLVNNOXMP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H29NO3Si/c1-4-15-18(16-5-2,17-6-3)12-14-13-10-8-7-9-11-13/h13-14H,4-12H2,1-3H3", "smiles": "O(CC)[Si](OCC)(OCC)CNC1CCCCC1"}, {"compound_id": 3196608, "pref_name": "3-CHLOROTHIOANISOLE", "inchikey": "PTGSDZVASWKUHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3", "smiles": "CSc1cccc(Cl)c1"}, {"compound_id": 3430019, "pref_name": "1-(2-CHLORO-3-ETHOXY-6-FLUOROPHENETHYL)-3-(5-CYANOPYRIDIN-2-YL)THIOUREA ", "inchikey": "DUNMXVXAKKVRJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClFN4OS/c1-2-24-14-5-4-13(19)12(16(14)18)7-8-21-17(25)23-15-6-3-11(9-20)10-22-15/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25)", "smiles": "CCOc1ccc(F)c(CCNC(=S)Nc2ccc(cn2)C#N)c1Cl"}, {"compound_id": 3194501, "pref_name": "(R)-4-OXO-4-[(1-PHENYLETHYL)AMINO]BUTYRIC ACID", "inchikey": "WUEKFTPKHWMMIP-SECBINFHSA-N", "inchi": "InChI=1/C12H15NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)", "smiles": "O=C(O)CCC(=O)NC(C=1C=CC=CC1)C"}, {"compound_id": 3441428, "pref_name": "1-HYDROXY-4-ISOPENTOXYBENZENE", "inchikey": "VJLDTDYNROMFED-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-9(2)7-8-13-11-5-3-10(12)4-6-11/h3-6,9,12H,7-8H2,1-2H3", "smiles": "CC(C)CCOc1ccc(O)cc1"}, {"compound_id": 3236592, "pref_name": "(2-DODECENYL)SUCCINIC ANHYDRIDE", "inchikey": "UYCICMIUKYEYEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h10-11,14H,2-9,12-13H2,1H3", "smiles": "CCCCCCCCCC=CCC1CC(=O)OC1=O"}, {"compound_id": 3454461, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANOPROPANAMIDE", "inchikey": "IIZQKMZNTUOVQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN2O/c1-8(7-14)12(16)15-9(2)10-3-5-11(13)6-4-10/h3-6,8-9H,1-2H3,(H,15,16)", "smiles": "CC(NC(=O)C(C)C#N)c1ccc(Cl)cc1"}, {"compound_id": 3449154, "pref_name": "1-ALLYL-2-(ALLYLOXY)-3-ETHOXYBENZENE", "inchikey": "OAQHULIXHLZWAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O2/c1-4-8-12-9-7-10-13(15-6-3)14(12)16-11-5-2/h4-5,7,9-10H,1-2,6,8,11H2,3H3", "smiles": "CCOc1cccc(CC=C)c1OCC=C"}, {"compound_id": 3226238, "pref_name": "1,1-DIMETHYLPROPYL 3,5,5-TRIMETHYLPEROXYHEXANOATE", "inchikey": "NMSKTCFOZXKENS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O3/c1-8-14(6,7)17-16-12(15)9-11(2)10-13(3,4)5/h11H,8-10H2,1-7H3", "smiles": "CCC(C)(C)OOC(=O)CC(C)CC(C)(C)C"}, {"compound_id": 3458007, "pref_name": "4-((4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)AMINO)NICOTINIC ACID", "inchikey": "DSMNHJGONQPHNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O3/c1-9-6-15(20)19-14-7-10(2-3-11(9)14)18-13-4-5-17-8-12(13)16(21)22/h2-8H,1H3,(H,17,18)(H,19,20)(H,21,22)", "smiles": "CC1=CC(=O)Nc2cc(Nc3ccncc3C(=O)O)ccc12"}, {"compound_id": 3234087, "pref_name": "BIS(DODECYLSULFANYLTHIOCARBONYL) DISULFIDE", "inchikey": "UUNRYKCXJSDLRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50S6/c1-3-5-7-9-11-13-15-17-19-21-23-29-25(27)31-32-26(28)30-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCCCCSC(=S)SSC(=S)SCCCCCCCCCCCC"}, {"compound_id": 3445085, "pref_name": "BENZYL ETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "ISESNDVJGSZBMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25ClN2O4S/c1-4-33-26(31)22-16(2)29-17(3)23(27(32)34-14-18-8-6-5-7-9-18)24(22)21-15-35-25(30-21)19-10-12-20(28)13-11-19/h5-13,15,24,29H,4,14H2,1-3H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OCc4ccccc4)C"}, {"compound_id": 3212856, "pref_name": "5-FLUORO-2-NITROTOLUENE", "inchikey": "JHFOWEGCZWLHNW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3", "smiles": "O=[N+]([O-])C1=CC=C(F)C=C1C"}, {"compound_id": 2319962, "pref_name": "CANRENOATE POTASSIUM", "inchikey": "JTZQCHFUGHIPDF-RYVBEKKQSA-M", "inchi": "InChI=1S/C22H30O4.K/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25;/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25);/q;+1/p-1/t16-,17+,18+,20+,21+,22-;/m1./s1", "smiles": "C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]"}, {"compound_id": 2321074, "pref_name": "PEFCALCITOL", "inchikey": "SVCSMAZYWOQCBW-NVJMFHFGSA-N", "inchi": "InChI=1S/C26H34F5NO4/c1-15-18(11-19(33)12-22(15)34)7-6-17-5-4-10-24(3)20(8-9-21(17)24)16(2)36-13-23(35)32-14-25(27,28)26(29,30)31/h6-8,16,19,21-22,33-34H,1,4-5,9-14H2,2-3H3,(H,32,35)/b17-6+,18-7-/t16-,19+,21-,22-,24+/m0/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)C([C@H](C)OCC(=O)NCC(F)(F)C(F)(F)F)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O"}, {"compound_id": 3440759, "pref_name": "(Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-1-CYCLOHEXYL-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDINE", "inchikey": "CBHSOLDBPCTCCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN5O2/c1-3-23(12-15-9-10-18(20)21-11-15)19-17(25(26)27)13-24(14-22(19)2)16-7-5-4-6-8-16/h9-11,16H,3-8,12-14H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)C3CCCCC3)[N+](=O)[O-]"}, {"compound_id": 3440737, "pref_name": "BENZENESULFONIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "KCIYXWHGRKXPSG-AJHZIAPWSA-N", "inchi": "InChI=1S/C27H24O9S/c1-31-22-10-16(11-23(32-2)26(22)36-37(29,30)18-6-4-3-5-7-18)24-19-12-21-20(34-14-35-21)9-15(19)8-17-13-33-27(28)25(17)24/h3-7,9-12,17,24-25H,8,13-14H2,1-2H3/t17-,24+,25-/m0/s1", "smiles": "COc1cc(cc(OC)c1OS(=O)(=O)c2ccccc2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3227762, "pref_name": "6-[BIS[BIS(ISOPROPYL)AMINO]ACETATE]-D-GLUCONIC ACID", "inchikey": "RVSTWRHIGKXTLG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28)", "smiles": "O=C(O)C(O)C(O)C(O)C(O)COC(=O)C(N(C(C)C)C(C)C)N(C(C)C)C(C)C"}, {"compound_id": 3193853, "pref_name": "TETRADEC-9-ENAL", "inchikey": "ANJAOCICJSRZSR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3", "smiles": "CCCCC=CCCCCCCCC=O"}, {"compound_id": 3201850, "pref_name": "6-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-D-GLUCOSE", "inchikey": "CPYCUQCIDSHOHI-IFLAJBTPSA-N", "inchi": "InChI=1/C12H22O10/c1-4-7(16)10(19)11(20)12(22-4)21-3-6(15)9(18)8(17)5(14)2-13/h2,4-12,14-20H,3H2,1H3", "smiles": "O=CC(O)C(O)C(O)C(O)COC1OC(C)C(O)C(O)C1O"}, {"compound_id": 3220346, "pref_name": "SODIUM 1-AMINO-4-[4-(2-CHLOROACETAMIDO)ANILINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHATE", "inchikey": "IMCFOGGSTQCWBU-UHFFFAOYSA-M", "inchi": "InChI=1/C22H16ClN3O6S.Na/c23-10-17(27)26-12-7-5-11(6-8-12)25-15-9-16(33(30,31)32)20(24)19-18(15)21(28)13-3-1-2-4-14(13)22(19)29;/h1-9,25H,10,24H2,(H,26,27)(H,30,31,32);/q;+1/p-1/rC22H15ClN3NaO6S/c23-10-17(28)26-12-7-5-11(6-8-12)25-15-9-16(34(31,32)33-27)20(24)19-18(15)21(29)13-3-1-2-4-14(13)22(19)30/h1-9,25H,10,24H2,(H,26,28)", "smiles": "Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(NC(=O)CCl)cc4)cc1S(=O)(=O)O[Na]"}, {"compound_id": 3437797, "pref_name": "ETHYL,BENZYL-1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "PTGNGDXCVQAGJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N4O4S/c1-5-35-26(33)23-18(2)30-19(3)24(27(34)36-17-20-12-8-6-9-13-20)25(23)22-16-29-28(37-4)32(22)31-21-14-10-7-11-15-21/h6-16,25,30-31H,5,17H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OCc4ccccc4)C"}, {"compound_id": 3213430, "pref_name": "FRAXETIN", "inchikey": "HAVWRBANWNTOJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3", "smiles": "COc1cc2c(oc(=O)cc2)c(O)c1O"}, {"compound_id": 3251976, "pref_name": "3-AMINO-2,4,6-TRIIODO-5-((METHYLAMINO)CARBONYL)BENZOIC ACID", "inchikey": "AKXKBAWZIVNNJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7I3N2O3/c1-14-8(15)2-4(10)3(9(16)17)6(12)7(13)5(2)11/h13H2,1H3,(H,14,15)(H,16,17)", "smiles": "CNC(=O)c1c(I)c(N)c(I)c(C(O)=O)c1I"}, {"compound_id": 3450772, "pref_name": "6-METHOXY-2-ISOPROPENYL-2,3-DIHYDROBENZOFURAN", "inchikey": "XPIOAOWSEHBWKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-8(2)11-6-9-4-5-10(13-3)7-12(9)14-11/h4-5,7,11H,1,6H2,2-3H3", "smiles": "COc1ccc2CC(Oc2c1)C(=C)C"}, {"compound_id": 3197365, "pref_name": "2-(METHYLSULFANYL)-6-OXO-3,6-DIHYDROPYRIMIDINE-4-CARBOXYLIC ACID", "inchikey": "DUBCMCDVRJTNQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O3S/c1-12-6-7-3(5(10)11)2-4(9)8-6/h2H,1H3,(H,10,11)(H,7,8,9)", "smiles": "CSC1=NC(=O)C=C(N1)C(=O)O"}, {"compound_id": 3458936, "pref_name": "RAC-2-(E)-BENZYLIDENE-6-(N-METHYL-N-(P-TOLYL))AMINOMETHYL-1-(4-METHOXY)PHENYLCYCLOHEXANONOL", "inchikey": "PPBQVLVBXDUOPR-LKUDQCMESA-N", "inchi": "InChI=1S/C29H33NO2/c1-22-12-16-27(17-13-22)30(2)21-26-11-7-10-25(20-23-8-5-4-6-9-23)29(26,31)24-14-18-28(32-3)19-15-24/h4-6,8-9,12-20,26,31H,7,10-11,21H2,1-3H3/b25-20+", "smiles": "COc1ccc(cc1)C2(O)C(CN(C)c3ccc(C)cc3)CCC/C/2=C\\c4ccccc4"}, {"compound_id": 3241841, "pref_name": "AMFECLORAL", "inchikey": "VBZDETYCYXPOAK-HVIDBACLSA-N", "inchi": "InChI=1S/C11H12Cl3N/c1-9(15-8-11(12,13)14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b15-8+/t9-/m0/s1", "smiles": "C[C@@H](Cc1ccccc1)/N=C/C(Cl)(Cl)Cl"}, {"compound_id": 3437867, "pref_name": "6-(HEXYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "ZSNPIKAIFOAKMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4O/c1-2-3-4-5-9-20-14-8-6-7-13-12(14)10-16-15-17-11-18-19(13)15/h6-8,10-11H,2-5,9H2,1H3", "smiles": "CCCCCCOc1cccc2c1cnc3ncnn23"}, {"compound_id": 3215820, "pref_name": "DIETHYLENE GLYCOL BIS[BIS(2-CHLOROETHYL)PHOSPHATE]", "inchikey": "BKPSPVSDCLSBBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24Cl4O9P2/c13-1-5-20-26(17,21-6-2-14)24-11-9-19-10-12-25-27(18,22-7-3-15)23-8-4-16/h1-12H2", "smiles": "ClCCOP(=O)(OCCCl)OCCOCCOP(=O)(OCCCl)OCCCl"}, {"compound_id": 3235599, "pref_name": "ACETALDEHYDE, 2-[[(2E)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL]OXY]-", "inchikey": "LAUVMIDRJMQUQL-KPKJPENVSA-N", "inchi": "InChI=1S/C12H20O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7-8H,4,6,9-10H2,1-3H3/b12-7+", "smiles": "CC(C)=CCCC(C)=CCOCC=O"}, {"compound_id": 3236129, "pref_name": "LACTOFERRICIN", "inchikey": "PHEGMCHJJYMADA-IKGCZBKSSA-N", "inchi": "InChI=1S/C141H224N46O29S3/c1-11-77(6)111-133(212)186-112(80(9)189)134(213)183-106(130(209)184-110(76(4)5)132(211)176-97(49-32-61-161-141(155)156)120(199)170-93(45-28-57-157-137(147)148)116(195)166-78(7)113(192)180-103(136(215)216)66-82-36-16-13-17-37-82)74-219-218-73-105(182-123(202)90(42-22-25-54-142)167-114(193)87(145)65-81-34-14-12-15-35-81)129(208)173-95(47-30-59-159-139(151)152)118(197)171-96(48-31-60-160-140(153)154)122(201)178-102(68-84-70-163-89-41-21-19-39-86(84)89)127(206)174-98(51-52-108(146)190)124(203)179-101(67-83-69-162-88-40-20-18-38-85(83)88)126(205)172-94(46-29-58-158-138(149)150)119(198)175-99(53-63-217-10)125(204)169-91(43-23-26-55-143)117(196)168-92(44-24-27-56-144)121(200)177-100(64-75(2)3)115(194)164-71-109(191)165-79(8)135(214)187-62-33-50-107(187)131(210)181-104(72-188)128(207)185-111/h12-21,34-41,69-70,75-80,87,90-107,110-112,162-163,188-189H,11,22-33,42-68,71-74,142-145H2,1-10H3,(H2,146,190)(H,164,194)(H,165,191)(H,166,195)(H,167,193)(H,168,196)(H,169,204)(H,170,199)(H,171,197)(H,172,205)(H,173,208)(H,174,206)(H,175,198)(H,176,211)(H,177,200)(H,178,201)(H,179,203)(H,180,192)(H,181,210)(H,182,202)(H,183,213)(H,184,209)(H,185,207)(H,186,212)(H,215,216)(H4,147,148,157)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161)/t77-,78-,79-,80+,87-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,110-,111-,112-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc7ccccc7)C(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc8ccccc8"}, {"compound_id": 3258827, "pref_name": "BENZOIC ACID, 2,2'-[(BENZOYLIMINO)BIS[2,1-ETHANEDIYL(5-CYANO-2-HYDROXY-4-METHYL-6-OXO-1,3(6H)-PYRIDINEDIYL)AZO]]BIS-, DIETHYL ESTER (9CI)", "inchikey": "IRINQDULKPPFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H39N9O9/c1-5-60-42(58)29-16-10-12-18-33(29)46-48-35-26(3)31(24-44)38(54)51(40(35)56)22-20-50(37(53)28-14-8-7-9-15-28)21-23-52-39(55)32(25-45)27(4)36(41(52)57)49-47-34-19-13-11-17-30(34)43(59)61-6-2/h7-19,54-55H,5-6,20-23H2,1-4H3", "smiles": "CCOC(=O)C1=CC=CC=C1N=NC2=C(C(=C(N(C2=O)CCN(CCN3C(=C(C(=C(C3=O)N=NC4=CC=CC=C4C(=O)OCC)C)C#N)O)C(=O)C5=CC=CC=C5)O)C#N)C"}, {"compound_id": 3217836, "pref_name": "PROPYLHYDRAZINIUM OXALATE", "inchikey": "XOLIYJRWRHEDDW-UHFFFAOYSA-N", "inchi": "InChI=1/2C3H10N2.C2H2O4/c2*1-2-3-5-4;3-1(4)2(5)6/h2*5H,2-4H2,1H3;(H,3,4)(H,5,6)", "smiles": "CCC[NH2+]N.CCC[NH2+]N.[O-]C(=O)C(=O)[O-]"}, {"compound_id": 3196309, "pref_name": "BENZENEETHANAMINE, 4-METHOXY-", "inchikey": "LTPVSOCPYWDIFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3", "smiles": "COc1ccc(CCN)cc1"}, {"compound_id": 3210208, "pref_name": "\u00df-D-GLUCOPYRANOSYLUREA", "inchikey": "FKWQEFWENKGUGF-VFUOTHLCSA-N", "inchi": "InChI=1/C7H14N2O6/c8-7(14)9-6-5(13)4(12)3(11)2(1-10)15-6/h2-6,10-13H,1H2,(H3,8,9,14)", "smiles": "NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3243433, "pref_name": "O-TOLYLHYDRAZINE", "inchikey": "SCZGZDLUGUYLRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-6-4-2-3-5-7(6)9-8/h2-5,9H,8H2,1H3", "smiles": "Cc1c(NN)cccc1"}, {"compound_id": 3122998, "pref_name": "AFICAMTEN", "inchikey": "IOVAZWDIRCRMTM-OAHLLOKOSA-N", "inchi": "InChI=1S/C18H19N5O2/c1-3-16-21-17(22-25-16)12-4-6-14-11(8-12)5-7-15(14)20-18(24)13-9-19-23(2)10-13/h4,6,8-10,15H,3,5,7H2,1-2H3,(H,20,24)/t15-/m1/s1", "smiles": "CCc1nc(-c2ccc3c(c2)CC[C@H]3NC(=O)c2cnn(C)c2)no1"}, {"compound_id": 3436966, "pref_name": "ETHYL 2-(HYDROXY(1H-PYRROL-2-YL)METHYL)OXIRANE-2-CARBOXYLATE", "inchikey": "CNNGYHOGISVOLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4/c1-2-14-9(13)10(6-15-10)8(12)7-4-3-5-11-7/h3-5,8,11-12H,2,6H2,1H3", "smiles": "CCOC(=O)C1(CO1)C(O)c2ccc[nH]2"}, {"compound_id": 3210630, "pref_name": "2,3-BUTANEDIONE, 1,4-DIBROMO-", "inchikey": "RZMOICJDRADLCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Br2O2/c5-1-3(7)4(8)2-6/h1-2H2", "smiles": "BrCC(=O)C(=O)CBr"}, {"compound_id": 3258364, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(3,7,11-TRIMETHYLDODECA-2,6,10-TRIENOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "GNEHABOQLSVVFN-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "CC(=CCCC(=CCCC(=CCOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C)C)C"}, {"compound_id": 3241318, "pref_name": "PERFLUOROOCTANE SULFONAMIDO AMINE", "inchikey": "MSJXTBMNRCTIDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3", "smiles": "C(N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCN(C)C"}, {"compound_id": 3233491, "pref_name": "6-METHYL-N-(1-METHYLPHENETHYL)PYRIDINE-2-METHYLAMINE", "inchikey": "DDVIFPMDYGUUIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-13-7-6-10-16(18-13)12-17-14(2)11-15-8-4-3-5-9-15/h3-10,14,17H,11-12H2,1-2H3", "smiles": "CC(Cc1ccccc1)NCc2cccc(C)n2"}, {"compound_id": 3237208, "pref_name": "2-(PHOSPHONOOXY)ETHYL ACRYLATE", "inchikey": "UDXXYUDJOHIIDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9O6P/c1-2-5(6)10-3-4-11-12(7,8)9/h2H,1,3-4H2,(H2,7,8,9)", "smiles": "OP(=O)(O)OCCOC(=O)C=C"}, {"compound_id": 3251742, "pref_name": "C9 ALCOHOL, PREDOMINATELY LINEAR, 19 EO", "inchikey": "VRWPEUTWUDXOIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H96O20/c1-2-3-4-5-6-7-8-10-49-12-14-51-16-18-53-20-22-55-24-26-57-28-30-59-32-34-61-36-38-63-40-42-65-44-46-67-47-45-66-43-41-64-39-37-62-35-33-60-31-29-58-27-25-56-23-21-54-19-17-52-15-13-50-11-9-48/h48H,2-47H2,1H3", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3444853, "pref_name": "3-(4-CHLOROPHENYL)-4-(4-(HEXYLOXY)PHENYL)-4H-1,2,4-TRIAZOLE", "inchikey": "DKGICUWQDQUVJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O/c1-2-3-4-5-14-25-19-12-10-18(11-13-19)24-15-22-23-20(24)16-6-8-17(21)9-7-16/h6-13,15H,2-5,14H2,1H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2c3ccc(Cl)cc3"}, {"compound_id": 3193888, "pref_name": "ISOBORNYL ACRYLATE", "inchikey": "PSGCQDPCAWOCSH-OUJBWJOFSA-N", "inchi": "InChI=1/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9-,10-,13+/s2", "smiles": "CC1(C)[C@H]2CC[C@]1(C)C(C2)OC(=O)C=C"}, {"compound_id": 3238319, "pref_name": "DIISOPROPYLTELLURIDE OPTOGRADE PRECURSOR", "inchikey": "NYOZTOCADHXMEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14Te/c1-5(2)7-6(3)4/h5-6H,1-4H3", "smiles": "CC(C)[Te]C(C)C"}, {"compound_id": 3262000, "pref_name": "1-ETHOXY-1-HYDROXYMETHANE", "inchikey": "RRLWYLINGKISHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O2/c1-2-5-3-4/h4H,2-3H2,1H3", "smiles": "CCOCO"}, {"compound_id": 2324177, "pref_name": "TRIMETAZIDINE DIHYDROCHLORIDE", "inchikey": "VYFLPFGUVGMBEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O3.2ClH/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16;;/h4-5,15H,6-10H2,1-3H3;2*1H", "smiles": "COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl"}, {"compound_id": 3450595, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)-5-METHOXYPHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "SWBAPLSQXHNMNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17F2N3O6S/c1-24-8-4-5-9(10(6-8)20-27(22,23)15(16)17)13(21)14-18-11(25-2)7-12(19-14)26-3/h4-7,13,15,20-21H,1-3H3", "smiles": "COc1ccc(C(O)c2nc(OC)cc(OC)n2)c(NS(=O)(=O)C(F)F)c1"}, {"compound_id": 3428284, "pref_name": "2-BENZYL-7-METHOXYNAPHTHALEN-1-OL ", "inchikey": "VJZLFKYTZHSIIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O2/c1-20-16-10-9-14-7-8-15(18(19)17(14)12-16)11-13-5-3-2-4-6-13/h2-10,12,19H,11H2,1H3", "smiles": "COc1ccc2ccc(Cc3ccccc3)c(O)c2c1"}, {"compound_id": 3241724, "pref_name": "4-(PYRIDIN-4-YL)-1,3-THIAZOLE-2(3H)-THIONE", "inchikey": "LEQNUYXXLYRUNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2S2/c11-8-10-7(5-12-8)6-1-3-9-4-2-6/h1-5H,(H,10,11)", "smiles": "S=c1[nH]c(cs1)-c1ccncc1"}, {"compound_id": 3222258, "pref_name": "PHENYL VINYL SULFONE", "inchikey": "UJTPZISIAWDGFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2", "smiles": "C=CS(=O)(=O)c1ccccc1"}, {"compound_id": 3452604, "pref_name": "2-{4-[1-(2-HYDROXYBENZOYL)-3-PHENYL-4,5-DIHYDRO-1H-5-PYRAZOLYL]-2-METHOXYPHENOXY}ACETIC ACID", "inchikey": "ZZYRKPOKGJWUFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N2O6/c1-32-23-13-17(11-12-22(23)33-15-24(29)30)20-14-19(16-7-3-2-4-8-16)26-27(20)25(31)18-9-5-6-10-21(18)28/h2-13,20,28H,14-15H2,1H3,(H,29,30)", "smiles": "COc1cc(ccc1OCC(=O)O)C2CC(=NN2C(=O)c3ccccc3O)c4ccccc4"}, {"compound_id": 3194719, "pref_name": "3-ETHYL-2,4-DIMETHYLPENTANE", "inchikey": "VLHAGZNBWKUMRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20/c1-6-9(7(2)3)8(4)5/h7-9H,6H2,1-5H3", "smiles": "CCC(C(C)C)C(C)C"}, {"compound_id": 3240541, "pref_name": "CYCLOPENTANECARBONITRILE, 1-HYDROXY-", "inchikey": "JZHFFOQSXKDOSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO/c7-5-6(8)3-1-2-4-6/h8H,1-4H2", "smiles": "OC1(CCCC1)C#N"}, {"compound_id": 3238733, "pref_name": "TRIMETHYLALLYL ISOCYANURATE", "inchikey": "MPJPKEMZYOAIRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O3/c1-10(2)7-16-13(19)17(8-11(3)4)15(21)18(14(16)20)9-12(5)6/h1,3,5,7-9H2,2,4,6H3", "smiles": "CC(=C)Cn1c(=O)n(CC(C)=C)c(=O)n(CC(C)=C)c1=O"}, {"compound_id": 3234429, "pref_name": "[2-(DIETHYLAMINO)ETHYL]DIMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE HYDROCHLORIDE", "inchikey": "USPDESVXTPIZKD-UHFFFAOYSA-M", "inchi": "InChI=1/C14H29N2O2.2ClH/c1-7-15(8-2)9-10-16(5,6)11-12-18-14(17)13(3)4;;/h3,7-12H2,1-2,4-6H3;2*1H/q+1;;/p-1", "smiles": "[Cl-].Cl.O=C(OCC[N+](C)(C)CCN(CC)CC)C(=C)C"}, {"compound_id": 3242964, "pref_name": "SULOCHRIN", "inchikey": "YJRLSCDUYLRBIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3", "smiles": "Cc1cc(c(c(c1)O)C(=O)c2c(cc(cc2OC)O)C(=O)OC)O"}, {"compound_id": 3232523, "pref_name": "2,4,6-TRICHLORO-S-TRIAZINE", "inchikey": "MGNCLNQXLYJVJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1", "smiles": "Clc1nc(Cl)nc(Cl)n1"}, {"compound_id": 3236352, "pref_name": "METHOXYPROPYL ACETATE", "inchikey": "ZAXXZBQODQDCOW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O3/c1-4-6(8-3)9-5(2)7/h6H,4H2,1-3H3", "smiles": "O=C(OC(OC)CC)C"}, {"compound_id": 3253153, "pref_name": "BIS(OXIRANYLMETHYL) OXALATE", "inchikey": "UEWVYUPDLTWIHL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O6/c9-7(13-3-5-1-11-5)8(10)14-4-6-2-12-6/h5-6H,1-4H2", "smiles": "O=C(OCC1OC1)C(=O)OCC2OC2"}, {"compound_id": 3194928, "pref_name": "3-CHLORO-L-TYROSINE", "inchikey": "ACWBBAGYTKWBCD-ZETCQYMHSA-N", "inchi": "InChI=1/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)", "smiles": "O=C(O)C(N)CC1=CC=C(O)C(Cl)=C1"}, {"compound_id": 3454709, "pref_name": "N-(1-(3-ETHOXY-2-METHYLPROPYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "GKEWLITUDVONSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N4O3/c1-3-16-7-8(2)6-12-5-4-10-9(12)11-13(14)15/h8H,3-7H2,1-2H3,(H,10,11)", "smiles": "CCOCC(C)CN1CCN/C/1=N\\[N+](=O)[O-]"}, {"compound_id": 3438862, "pref_name": "3-(2-(6-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)PHENYL)-2-(2,4-DINITROPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "FARFLQIKUBSKKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N5O5S/c1-13-6-9-17-18(10-13)25-22(24-17)15-4-2-3-5-19(15)26-21(29)12-34-23(26)16-8-7-14(27(30)31)11-20(16)28(32)33/h2-11,23H,12H2,1H3,(H,24,25)", "smiles": "Cc1ccc2nc([nH]c2c1)c3ccccc3N4C(SCC4=O)c5ccc(cc5[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3240059, "pref_name": "3,4-DIFLUOROBENZOPHENONE", "inchikey": "ZJTYHSBOZAQQGF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8F2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H", "smiles": "O=C(C=1C=CC=CC1)C2=CC=C(F)C(F)=C2"}, {"compound_id": 3201965, "pref_name": "3-METHYL-1-((PERFLUOROHEXYL)ETHYL)-1H-IMIDAZOL-3-IUM HEXAFLUOROPHOSPHATE", "inchikey": "ZBUXZWKNRXKPNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F13N2/c1-26-4-5-27(6-26)3-2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4-6H,2-3H2,1H3/q+1", "smiles": "F[P-](F)(F)(F)(F)F.C[N+]1=CN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3227206, "pref_name": "DISODIUM 6-AMINO-5-[[5-[(2-BROMO-1-OXOALLYL)AMINO]-2-SULPHONATOPHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "GGPXXBHMAMKMMH-UHFFFAOYSA-L", "inchi": "InChI=1/C19H15BrN4O7S2.2Na/c1-10(20)19(25)22-12-3-7-17(33(29,30)31)16(9-12)23-24-18-14-5-4-13(32(26,27)28)8-11(14)2-6-15(18)21;;/h2-9H,1,21H2,(H,22,25)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C(N=NC2=C(N)C=CC3=CC(=CC=C32)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-])C(Br)=C"}, {"compound_id": 3432694, "pref_name": "N'-(2-FLUOROBENZYLIDENE)-[2-(2-METHYL)-3-(2-METHYLPHENYL)-4(3H)-QUINAZOLIN-8-YLOXY)]ACETOHYDRAZIDE", "inchikey": "WLSDQAZINZLQSO-VYYCAZPPSA-N", "inchi": "InChI=1S/C25H21FN4O3/c1-16-8-3-6-12-21(16)30-17(2)28-24-19(25(30)32)10-7-13-22(24)33-15-23(31)29-27-14-18-9-4-5-11-20(18)26/h3-14H,15H2,1-2H3,(H,29,31)/b27-14-", "smiles": "CC1=Nc2c(OCC(=O)N\\N=C/c3ccccc3F)cccc2C(=O)N1c4ccccc4C"}, {"compound_id": 3196182, "pref_name": "1,3-NAPHTHALENEDISULFONIC ACID, 6-AMINO-", "inchikey": "KZCSUEYBKAPKNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO6S2/c11-7-1-2-9-6(3-7)4-8(18(12,13)14)5-10(9)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)", "smiles": "Nc1cc2cc(cc(c2cc1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 2319434, "pref_name": "AMBROXOL ACEFYLLINATE", "inchikey": "IPUHJDQWESJTGD-PFWPSKEQSA-N", "inchi": "InChI=1S/C13H18Br2N2O.C9H10N4O4/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h5-6,10-11,17-18H,1-4,7,16H2;4H,3H2,1-2H3,(H,14,15)/t10-,11-;", "smiles": "Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1"}, {"compound_id": 3254583, "pref_name": "DECANE, 1,1-DIMETHOXY-", "inchikey": "NCRNCSZWOOYBQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3", "smiles": "CCCCCCCCCC(OC)OC"}, {"compound_id": 3435686, "pref_name": "3-(8-METHYL-3,6-DIHYDROIMIDAZO[4,5-C]PYRAZOLO[3,4-E]PYRIDAZIN-2-YL)PROPIONIC ACID", "inchikey": "PVTQCOYICGYATP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N6O2/c1-4-7-8-10(16-15-9(7)14-13-4)12-5(11-8)2-3-6(17)18/h2-3H2,1H3,(H,17,18)(H,11,12,16)(H,13,14,15)", "smiles": "Cc1n[nH]c2nnc3nc(CCC(=O)O)[nH]c3c12"}, {"compound_id": 3254636, "pref_name": "2,2'-OXYBIS-1-PROPANOL", "inchikey": "VMKMZRBPOSNUMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3/c1-5(3-7)9-6(2)4-8/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1", "smiles": "CC(CO)OC(C)CO"}, {"compound_id": 3235817, "pref_name": "TRILAURYL CITRATE", "inchikey": "UYERRXOXXRNFHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H80O7/c1-4-7-10-13-16-19-22-25-28-31-34-47-39(43)37-42(46,41(45)49-36-33-30-27-24-21-18-15-12-9-6-3)38-40(44)48-35-32-29-26-23-20-17-14-11-8-5-2/h46H,4-38H2,1-3H3", "smiles": "CCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC"}, {"compound_id": 3428781, "pref_name": "1-BUTYL-3-METHYL-5-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "MSZOAJZIAAZZKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N6O2/c1-3-4-13-29-20(21(23(30)31)15(2)26-29)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)22-24-27-28-25-22/h5-12H,3-4,13-14H2,1-2H3,(H,30,31)(H,24,25,27,28)", "smiles": "CCCCn1nc(C)c(C(=O)O)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3460350, "pref_name": "3-CYCLOHEXYL-5-METHYL-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "FOIGJRIFIAJHNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O2S/c1-8-10-13(20-11(8)12(15)18)16-7-17(14(10)19)9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H2,15,18)", "smiles": "Cc1c(sc2N=CN(C3CCCCC3)C(=O)c12)C(=O)N"}, {"compound_id": 3445548, "pref_name": "4-O-DEMETHYLEPIPODOPHYLLOTOXINYL-2'-CHLORONICOTINATE", "inchikey": "JQZBHNFVHDFZLG-JNTAVDMJSA-N", "inchi": "InChI=1S/C27H22ClNO9/c1-33-19-6-12(7-20(34-2)23(19)30)21-14-8-17-18(37-11-36-17)9-15(14)24(16-10-35-27(32)22(16)21)38-26(31)13-4-3-5-29-25(13)28/h3-9,16,21-22,24,30H,10-11H2,1-2H3/t16-,21+,22-,24+/m0/s1", "smiles": "COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)c4cccnc4Cl)c5cc6OCOc6cc25"}, {"compound_id": 3459039, "pref_name": "METHOXYPROPIOPHENONE-4'-THIOSEMICARBAZONE", "inchikey": "RHQXDNOBAWELTR-RAXLEYEMSA-N", "inchi": "InChI=1S/C11H15N3OS/c1-3-10(13-14-11(12)16)8-4-6-9(15-2)7-5-8/h4-7H,3H2,1-2H3,(H3,12,14,16)/b13-10-", "smiles": "CC\\C(=N\\NC(=S)N)\\c1ccc(OC)cc1"}, {"compound_id": 2123302, "pref_name": "CALCIUM GLUCEPTATE", "inchikey": "FATUQANACHZLRT-KMRXSBRUSA-L", "inchi": "InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1", "smiles": "O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]"}, {"compound_id": 3243799, "pref_name": "QUINOLINE-2-CARBALDEHYDE", "inchikey": "WPYJKGWLDJECQD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7NO/c12-7-9-6-5-8-3-1-2-4-10(8)11-9/h1-7H", "smiles": "O=CC=1N=C2C=CC=CC2=CC1"}, {"compound_id": 3435778, "pref_name": "N'-(4-(PHENYLAMINO)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "WQTSIQXRWTVAOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N9O/c30-17(14-9-12-21-13-10-14)28-29-20-26-18(23-15-6-2-1-3-7-15)25-19(27-20)24-16-8-4-5-11-22-16/h1-13H,(H,28,30)(H3,22,23,24,25,26,27,29)", "smiles": "O=C(NNc1nc(Nc2ccccc2)nc(Nc3ccccn3)n1)c4ccncc4"}, {"compound_id": 3209773, "pref_name": "VINYL HYDROGEN SUCCINATE", "inchikey": "LYHBGVUSOICOJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h2H,1,3-4H2,(H,7,8)", "smiles": "OC(=O)CCC(=O)OC=C"}, {"compound_id": 3216873, "pref_name": "4-CHLOROPHENOL", "inchikey": "WXNZTHHGJRFXKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H", "smiles": "c1cc(ccc1O)Cl"}, {"compound_id": 3197458, "pref_name": "1-(4-FLUOROPHENYL)-4-(P-TOLYLSULPHONYL)PIPERAZINE", "inchikey": "CIGSCDLAXLXDQV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19FN2O2S/c1-14-2-8-17(9-3-14)23(21,22)20-12-10-19(11-13-20)16-6-4-15(18)5-7-16/h2-9H,10-13H2,1H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)C)N2CCN(C3=CC=C(F)C=C3)CC2"}, {"compound_id": 3457726, "pref_name": "4-(4-AMINO-6-ETHOXY-5-FORMYLPYRIMIDIN-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "AHWMQFPWQLNDNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N5O4S/c1-2-22-12-10(7-19)11(14)17-13(18-12)16-8-3-5-9(6-4-8)23(15,20)21/h3-7H,2H2,1H3,(H2,15,20,21)(H3,14,16,17,18)", "smiles": "CCOc1nc(Nc2ccc(cc2)S(=O)(=O)N)nc(N)c1C=O"}, {"compound_id": 3222287, "pref_name": "ALLYLTRIMETHOXYSILANE", "inchikey": "LFRDHGNFBLIJIY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O3Si/c1-5-6-10(7-2,8-3)9-4/h5H,1,6H2,2-4H3", "smiles": "O(C)[Si](OC)(OC)CC=C"}, {"compound_id": 3246765, "pref_name": "3-HYDROXY-7,4P-DIMETHOXYFLAVONE", "inchikey": "IFHXSMSQHPVVSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3", "smiles": "COc1ccc(cc1)c1c(c(=O)c2ccc(cc2o1)OC)O"}, {"compound_id": 3231543, "pref_name": "1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 6-HYDROXY-5-[(2-METHOXY-4-NITROPHENYL)AZO]-2-METHYL-", "inchikey": "WCDDKUNFTZUFEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N4O6/c1-23-19(26)12-5-3-4-11-17(12)13(20(23)27)9-15(18(11)25)22-21-14-7-6-10(24(28)29)8-16(14)30-2/h3-9,21H,1-2H3/b22-15-", "smiles": "COc1c(N/N=c2/cc3c(=O)n(C)c(=O)c4cccc(c2=O)c34)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3252691, "pref_name": "S-1,3-BENZOTHIAZOL-2-YL (2-AMINO-1,3-THIAZOL-4-YL)[(TRIPHENYLMETHOXY)IMINO]ETHANETHIOATE", "inchikey": "UYVFYQGIARQHJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H22N4O2S3/c32-29-33-25(20-38-29)27(28(36)40-30-34-24-18-10-11-19-26(24)39-30)35-37-31(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H,(H2,32,33)", "smiles": "Nc1nc(cs1)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Sc1nc2ccccc2s1"}, {"compound_id": 3241396, "pref_name": "PHENOL, 4-METHYL-2-(1-METHYLCYCLOHEXYL)-", "inchikey": "MQVDCVRWVSDQNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-11-6-7-13(15)12(10-11)14(2)8-4-3-5-9-14/h6-7,10,15H,3-5,8-9H2,1-2H3", "smiles": "Cc1cc(c(O)cc1)C1(C)CCCCC1"}, {"compound_id": 3232410, "pref_name": "1,4-CYCLOHEXANE DIISOCYANATE", "inchikey": "CDMDQYCEEKCBGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h7-8H,1-4H2/t7-,8-", "smiles": "O=C=NC1CCC(CC1)N=C=O"}, {"compound_id": 3211174, "pref_name": "CHEMBL187017", "inchikey": "BWCAVNWKMVHLFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O2/c1-14-10-18(11-15(2)20(14)23)22(8-6-5-7-9-22)19-12-16(3)21(24)17(4)13-19/h10-13,23-24H,5-9H2,1-4H3", "smiles": "CC1=CC(=CC(=C1O)C)C2(CCCCC2)C3=CC(=C(C(=C3)C)O)C"}, {"compound_id": 3233653, "pref_name": "1-AMINO-4-NITROANTHRAQUINONE-2-CARBOXYLIC ACID", "inchikey": "SSLUBNFUCQBYTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8N2O6/c16-12-8(15(20)21)5-9(17(22)23)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5H,16H2,(H,20,21)", "smiles": "Nc1c(cc(c2c1C(=O)c1c(cccc1)C2=O)[N+](=O)[O-])C(=O)O"}, {"compound_id": 3445489, "pref_name": "1-(4-(2-HYDROXY-3-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)PROPOXY)PHENYL)ETHANONE", "inchikey": "DPSGNGUIODYZLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30F3NO4/c1-20(33)21-8-12-25(13-9-21)35-19-24(34)18-32(2)17-16-27(22-6-4-3-5-7-22)36-26-14-10-23(11-15-26)28(29,30)31/h3-15,24,27,34H,16-19H2,1-2H3", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)CC(O)COc3ccc(cc3)C(=O)C"}, {"compound_id": 3433063, "pref_name": "2,6-DIFLUORO-N-(4-(4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D]ISOXAZOL-3-YL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "KWCUMXTURLQDAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F2N3O3/c21-14-4-2-5-15(22)17(14)19(26)24-20(27)23-12-9-7-11(8-10-12)18-13-3-1-6-16(13)28-25-18/h2,4-5,7-10,13,16H,1,3,6H2,(H2,23,24,26,27)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)C3=NOC4CCCC34"}, {"compound_id": 3214854, "pref_name": "ISONONANOIC ACID, COBALT(2+) SALT", "inchikey": "BBIYYYWBBHGJJP-UHFFFAOYSA-L", "inchi": "InChI=1S/2C9H18O2.Co/c2*1-8(2)6-4-3-5-7-9(10)11;/h2*8H,3-7H2,1-2H3,(H,10,11);/q;;+2/p-2", "smiles": "CC(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].[Co+2]"}, {"compound_id": 3453109, "pref_name": "2-BROMO-5-METHOXY-N'-[(1Z)-(4-NITROPHENYL)METHYLENE]BENZOHYDRAZIDE", "inchikey": "KUOOOTMHDLCBHH-MFOYZWKCSA-N", "inchi": "InChI=1S/C15H12BrN3O4/c1-23-12-6-7-14(16)13(8-12)15(20)18-17-9-10-2-4-11(5-3-10)19(21)22/h2-9H,1H3,(H,18,20)/b17-9-", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C/c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3455959, "pref_name": "2-INDAZOL-1 YL-4, 6-DIMETHYLPYRIMIDINE", "inchikey": "QHXRUOXRMBTLHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4/c1-9-7-10(2)16-13(15-9)17-12-6-4-3-5-11(12)8-14-17/h3-8H,1-2H3", "smiles": "Cc1cc(C)nc(n1)n2ncc3ccccc23"}, {"compound_id": 3219788, "pref_name": "P-TOLUENEBORONIC ACID", "inchikey": "BIWQNIMLAISTBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9BO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5,9-10H,1H3", "smiles": "Cc1ccc(cc1)B(O)O"}, {"compound_id": 3256195, "pref_name": "2-FUROIC ACID HYDRAZIDE", "inchikey": "SKTSVWWOAIAIKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2/c6-7-5(8)4-2-1-3-9-4/h1-3H,6H2,(H,7,8)", "smiles": "NNC(=O)c1ccco1"}, {"compound_id": 3452223, "pref_name": "2-AMINO-4-(4-CHLOROPHENYL)-9-METHYL-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "VTGDHSHQGSHPOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClN3O/c1-11-2-3-13-6-9-15-17(12-4-7-14(21)8-5-12)16(10-22)20(23)25-19(15)18(13)24-11/h2-9,17H,23H2,1H3", "smiles": "Cc1ccc2ccc3C(C(=C(N)Oc3c2n1)C#N)c4ccc(Cl)cc4"}, {"compound_id": 3445234, "pref_name": "1-(4-ACETYL)PHENOXY-3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PIPERIDIN-1-YL)PROPAN-2-OL", "inchikey": "UPLGJJLXZOTVIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26F3NO4/c1-16(28)17-2-6-20(7-3-17)30-15-19(29)14-27-12-10-22(11-13-27)31-21-8-4-18(5-9-21)23(24,25)26/h2-9,19,22,29H,10-15H2,1H3", "smiles": "CC(=O)c1ccc(OCC(O)CN2CCC(CC2)Oc3ccc(cc3)C(F)(F)F)cc1"}, {"compound_id": 3230436, "pref_name": "PALDIMYCIN B", "inchikey": "VBFMBQWGGZGDKY-RNMOKUSESA-N", "inchi": "InChI=1S/C43H62N4O23S3/c1-15(2)39(60)67-18(5)43(63)17(4)66-27(10-26(43)64-9)69-33-31(52)35(42(62)11-24(51)29(44)28(34(42)53)38(58)59)68-25(12-65-21(8)50)32(33)70-40(61)30(16(3)72-13-22(36(54)55)45-19(6)48)47-41(71)73-14-23(37(56)57)46-20(7)49/h15-18,22-23,25-27,30-33,35,52,62-63H,10-14,44H2,1-9H3,(H,45,48)(H,46,49)(H,47,71)(H,54,55)(H,56,57)(H,58,59)/t16?,17-,18-,22-,23-,25+,26-,27-,30?,31+,32+,33-,35+,42+,43-/m0/s1", "smiles": "C[C@H]1[C@@]([C@H](C[C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)C(C(C)SC[C@@H](C(=O)O)NC(=O)C)NC(=S)SC[C@@H](C(=O)O)NC(=O)C)COC(=O)C)[C@]3(CC(=O)C(=C(C3=O)C(=O)O)N)O)O)OC)([C@H](C)OC(=O)C(C)C)O"}, {"compound_id": 3241410, "pref_name": "NAPHTHO(2,1,8,7-KLMN)XANTHENE", "inchikey": "UZHFDCLFBVPDGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10O/c1-3-11-7-9-13-10-8-12-4-2-6-15-17(12)18(13)16(11)14(5-1)19-15/h1-10H", "smiles": "O1c2cccc3c2c2c(ccc4cccc1c24)cc3"}, {"compound_id": 3233458, "pref_name": "1-[6-ETHYL-4-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-EN-1-YL]ETHAN-1-ONE", "inchikey": "OLSRXZWBBOJSGK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O/c1-5-15-11-14(8-6-7-12(2)3)9-10-16(15)13(4)17/h7,9,15-16H,5-6,8,10-11H2,1-4H3", "smiles": "O=C(C)C1CC=C(CCC=C(C)C)CC1CC"}, {"compound_id": 3234361, "pref_name": "EPINANDROLON (17-ALPHA-19-NORTESTOSTERON, ALPHA-19-NORTESTOSTERONE, 17-ALPHA-NORTESTOSTERONE, ALPHA NORTESTOSTERONE)", "inchikey": "NPAGDVCDWIYMMC-SHRADXDESA-N", "inchi": "InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17+,18-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@H]2O;C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@H]34"}, {"compound_id": 3247157, "pref_name": "ESTRADIOL 2-O-GLUCURONIDE", "inchikey": "JWRIQYSRJXLEHG-OBRRSLBQSA-N", "inchi": "InChI=1S/C24H32O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/t11-,12+,14-,17-,18-,19-,20+,21-,23+,24-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)O)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3430187, "pref_name": "2-(2-(4-CYANOPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "ZPTRIEISFWRZNM-DARPEHSRSA-N", "inchi": "InChI=1S/C21H20N4OS/c1-3-15-4-8-17(9-5-15)23-20(26)12-19-14-27-21(25(19)2)24-18-10-6-16(13-22)7-11-18/h4-11,14H,3,12H2,1-2H3,(H,23,26)/b24-21+", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N\\c3ccc(cc3)C#N)\\N2C)cc1"}, {"compound_id": 3237307, "pref_name": "6-SULFO-1,2,3,4-TETRAHYDRONAPHTHALENE-1,4-DICARBOXYLIC ACID", "inchikey": "OBMVBAQSIVLJJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O7S/c13-11(14)8-3-4-9(12(15)16)10-5-6(20(17,18)19)1-2-7(8)10/h1-2,5,8-9H,3-4H2,(H,13,14)(H,15,16)(H,17,18,19)", "smiles": "OC(=O)C1CCC(C(O)=O)C2=C1C=CC(=C2)S(O)(=O)=O"}, {"compound_id": 3204063, "pref_name": "GONYAUTOXIN", "inchikey": "OKSSKVHGKYJNLL-LJRZAWCWSA-N", "inchi": "InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)/t3-,4-,5-,9-/m0/s1", "smiles": "C1[C@@H](C([C@@]23N1C(=N[C@H]([C@@H]2NC(=N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)OS(=O)(=O)O"}, {"compound_id": 3235161, "pref_name": "BENOXAFOS", "inchikey": "KEZAYQGUTKCBLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14Cl2NO3PS2/c1-3-16-19(20,17-4-2)21-7-11-15-10-6-8(13)5-9(14)12(10)18-11/h5-6H,3-4,7H2,1-2H3", "smiles": "CCO[P](=S)(OCC)SCc1oc2c(Cl)cc(Cl)cc2n1"}, {"compound_id": 3244708, "pref_name": "5-METHOXYTRYPTOPHAN", "inchikey": "KVNPSKDDJARYKK-JTQLQIEISA-N", "inchi": "InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1", "smiles": "COc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1;COc1ccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c2c1"}, {"compound_id": 3222829, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-4-[[2-METHOXY-5-[(PHENYLAMINO)CARBONYL]PHENYL]AZO]-N-PHENYL-", "inchikey": "JBJBSAHNMRBDSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H24N4O4/c1-39-27-17-16-21(30(37)32-22-11-4-2-5-12-22)19-26(27)34-35-28-24-15-9-8-10-20(24)18-25(29(28)36)31(38)33-23-13-6-3-7-14-23/h2-19,34H,1H3,(H,32,37)(H,33,38)/b35-28-", "smiles": "COc1c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)Nc2ccccc2)cc(cc1)C(=O)Nc1ccccc1"}, {"compound_id": 3450930, "pref_name": "1-(CYANOMETHYL)-3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)PYRIDINIUM BROMIDE", "inchikey": "AEWMOKGOZKUCPE-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H9N4S.BrH/c1-8-12-10(15-13-8)9-3-2-5-14(7-9)6-4-11;/h2-3,5,7H,6H2,1H3;1H/q+1;/p-1", "smiles": "[Br-].Cc1nsc(n1)c2ccc[n+](CC#N)c2"}, {"compound_id": 3244792, "pref_name": "3,3'-[2-BUTYNE-1,4-DIYLBIS(OXY)]BIS[2-HYDROXYPROPANESULPHONIC] ACID", "inchikey": "FMVJTYLDBPDVLA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O10S2/c11-9(7-21(13,14)15)5-19-3-1-2-4-20-6-10(12)8-22(16,17)18/h9-12H,3-8H2,(H,13,14,15)(H,16,17,18)", "smiles": "OC(COCC#CCOCC(O)CS(=O)(=O)O)CS(=O)(=O)O"}, {"compound_id": 2320760, "pref_name": "VILAPRISAN", "inchikey": "JUFWQQVHQFDUOD-ANRPBIDPSA-N", "inchi": "InChI=1S/C27H29F5O4S/c1-24-14-21(15-3-7-18(8-4-15)37(2,35)36)23-19-10-6-17(33)13-16(19)5-9-20(23)22(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,34H,5-6,9-12,14H2,1-2H3/t20-,21+,22-,24-,25-/m0/s1", "smiles": "C[C@]12C[C@H](c3ccc(S(C)(=O)=O)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F"}, {"compound_id": 3221136, "pref_name": "7H-PYRIDO(4,3-C)CARBAZOLE", "inchikey": "WNKWCVDUFJGGSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2/c1-2-4-13-11(3-1)15-12-9-16-8-7-10(12)5-6-14(15)17-13/h1-9,17H", "smiles": "[nH]1c2ccccc2c3c1ccc4ccncc34"}, {"compound_id": 3258991, "pref_name": "CLOBENZEPAM", "inchikey": "IDWVKNARDDZONS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClN3O/c1-20(2)9-10-21-16-8-7-12(18)11-15(16)19-14-6-4-3-5-13(14)17(21)22/h3-8,11,19H,9-10H2,1-2H3", "smiles": "CN(C)CCN1c2ccc(cc2Nc3ccccc3C1=O)Cl"}, {"compound_id": 3444759, "pref_name": "4-(BIS(OXIRAN-2-YLMETHYL)AMINO)-1-METHYL-N-(1-METHYL-5-(1-METHYL-5-(3-(METHYLAMINO)-3-OXOPROPYLCARBAMOYL)-1H-PYRROL-3-YLCARBAMOYL)-1H-PYRROL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE", "inchikey": "BIFAMVWTDMRLEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H36N8O6/c1-29-25(37)5-6-30-26(38)22-7-17(10-33(22)2)31-27(39)23-8-18(11-34(23)3)32-28(40)24-9-19(12-35(24)4)36(13-20-15-41-20)14-21-16-42-21/h7-12,20-21H,5-6,13-16H2,1-4H3,(H,29,37)(H,30,38)(H,31,39)(H,32,40)", "smiles": "CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(cn3C)N(CC4CO4)CC5CO5)cn2C)cn1C"}, {"compound_id": 3217598, "pref_name": "FERRATE(1-),[[N,N'-1,3-PROPANEDIYLBIS[N-(CARBOXYMETHYL)GLYCINATO]](4-)-N,N',O,O',ON,ON']-, AMMONIUM, (OC-6-21)-", "inchikey": "ZSXFRUUGTUCHNM-UHFFFAOYSA-K", "inchi": "InChI=1S/C8H12N2O8.Fe.H3N/c11-5(12)4-9(6(13)14)2-1-3-10(7(15)16)8(17)18;;/h1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;1H3/q;+3;/p-3", "smiles": "[NH4+].[Fe+3].[O-]C(=O)CN(CCCN(C([O-])=O)C([O-])=O)C([O-])=O"}, {"compound_id": 3233856, "pref_name": "P-TRIFLUOROMETHYLBENZYL CHLORIDE", "inchikey": "MCHDHQVROPEJJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2", "smiles": "FC(F)(F)C1=CC=C(CCl)C=C1"}, {"compound_id": 3218290, "pref_name": "HEXADECANE, 1-(ETHENYLOXY)-", "inchikey": "UKDKWYQGLUUPBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-4-2/h4H,2-3,5-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOC=C"}, {"compound_id": 3194350, "pref_name": "BENZENESULFONYL CHLORIDE, 5-(ACETYLAMINO)-2-METHOXY-", "inchikey": "VWKRNDWDKNOMAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO4S/c1-6(12)11-7-3-4-8(15-2)9(5-7)16(10,13)14/h3-5H,1-2H3,(H,11,12)", "smiles": "COc1c(cc(NC(=O)C)cc1)S(=O)(=O)Cl"}, {"compound_id": 2326209, "pref_name": "PACRITINIB CITRATE", "inchikey": "BAHHBHSHSRTKNK-BJILWQEISA-N", "inchi": "InChI=1S/C28H32N4O3.C6H8O7/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b4-3+;", "smiles": "C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 2127547, "pref_name": "NIMESULIDE", "inchikey": "HYWYRSMBCFDLJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3", "smiles": "CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1"}, {"compound_id": 2125902, "pref_name": "AZITHROMYCIN MONOHYDRATE", "inchikey": "HQUPLSLYZHKKQT-WVVFQGGUSA-N", "inchi": "InChI=1S/C38H72N2O12.H2O/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;/h20-33,35,41-43,45-46H,15-19H2,1-14H3;1H2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;/m1./s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.O"}, {"compound_id": 3445556, "pref_name": "4-(4-CHLOROBENZYL)MORPHOLINE", "inchikey": "AVKDDYGWEOMOGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO/c12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13/h1-4H,5-9H2", "smiles": "Clc1ccc(CN2CCOCC2)cc1"}, {"compound_id": 3255888, "pref_name": "1,2,3,7,8-PENTACHLORODIBENZOFURAN (1,2,3,7,8-P5CDF)", "inchikey": "SBMIVUVRFPGOEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H", "smiles": "Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2cc1Cl"}, {"compound_id": 3234966, "pref_name": "8-METHOXYPSORALEN", "inchikey": "QXKHYNVANLEOEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3", "smiles": "COc1c2occc2cc2ccc(=O)oc12"}, {"compound_id": 3228108, "pref_name": "2,6-DICHLOROBENZOIC ACID", "inchikey": "MRUDNSFOFOQZDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)", "smiles": "OC(=O)c1c(Cl)cccc1Cl"}, {"compound_id": 3442446, "pref_name": "ETHYL 3-(4-CHLORO-2-FLUORO-5-PROPOXYPHENYL)-7-(METHYLTHIO)-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "PIOIYKDKJYZMCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFN5O4S/c1-4-6-28-12-8-11(10(19)7-9(12)18)23-17(26)24-14(20-22-23)13(15(21-24)29-3)16(25)27-5-2/h7-8H,4-6H2,1-3H3", "smiles": "CCCOc1cc(N2N=Nc3c(C(=O)OCC)c(SC)nn3C2=O)c(F)cc1Cl"}, {"compound_id": 3260782, "pref_name": "2-ETHYLHEXANAL", "inchikey": "LGYNIFWIKSEESD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3", "smiles": "CCCCC(CC)C=O"}, {"compound_id": 3238862, "pref_name": "4-VINYLCYCLOHEXENE-1,4-DICARBALDEHYDE", "inchikey": "DMZMZBUQFDOHPN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-2-10(8-12)5-3-9(7-11)4-6-10/h2-3,7-8H,1,4-6H2", "smiles": "O=CC1=CCC(C=O)(C=C)CC1"}, {"compound_id": 3453124, "pref_name": "2-BROMO-5-METHOXY-N-[2-(2-METHOXYPHENYL)-4-OXO-1,3-THIAZOLIDIN-3-YL]BENZAMIDE", "inchikey": "XIXVWNFOHGPSQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17BrN2O4S/c1-24-11-7-8-14(19)13(9-11)17(23)20-21-16(22)10-26-18(21)12-5-3-4-6-15(12)25-2/h3-9,18H,10H2,1-2H3,(H,20,23)", "smiles": "COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)c3ccccc3OC"}, {"compound_id": 3260289, "pref_name": "METHYL (2-CHLOROPHENYL)ACETATE", "inchikey": "KHBWTRFWQROKJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3", "smiles": "COC(=O)Cc1ccccc1Cl"}, {"compound_id": 3437920, "pref_name": "N-(4-CHLOROPHENYLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "CLLWVBNQTOJUTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN2OS/c1-6(13)11-9(14)12-8-4-2-7(10)3-5-8/h2-5H,1H3,(H2,11,12,13,14)", "smiles": "CC(=O)NC(=S)Nc1ccc(Cl)cc1"}, {"compound_id": 3244081, "pref_name": "5-BROMO-3-{[(2R)-1-METHYLPYRROLIDIN-2-YL]METHYL}-1H-INDOLE", "inchikey": "JCXOJXALBTZEFE-GFCCVEGCSA-N", "inchi": "InChI=1S/C14H17BrN2/c1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14/h4-5,8-9,12,16H,2-3,6-7H2,1H3/t12-/m1/s1", "smiles": "CN1[C@@H](CC2=CNC3=C2C=C(Br)C=C3)CCC1"}, {"compound_id": 3247059, "pref_name": "CALCIUM CHROMATE", "inchikey": "RFAFBXGYHBOUMV-UHFFFAOYSA-N", "inchi": "InChI=1/Ca.Cr.4O/q+2;;;;2*-1/rCa.CrO4/c;2-1(3,4)5/q+2;-2", "smiles": "[Ca+2].[O-][Cr](=O)(=O)[O-]"}, {"compound_id": 3245254, "pref_name": "2-HYDROXY-2-METHYLPROPANENITRILE", "inchikey": "MWFMGBPGAXYFAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3", "smiles": "CC(C)(O)C#N"}, {"compound_id": 2122833, "pref_name": "ACAMPROSATE CALCIUM", "inchikey": "BUVGWDNTAWHSKI-UHFFFAOYSA-L", "inchi": "InChI=1S/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2", "smiles": "CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]"}, {"compound_id": 3222391, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 3-METHOXY-", "inchikey": "RTBQQRFTCVDODF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h2-7H,1H3,(H,13,14)", "smiles": "COc1cc2c(cccc2)cc1C(=O)O"}, {"compound_id": 3244066, "pref_name": "PROPANOIC ACID, 2,2-DIMETHYL-, 3-METHYL-3-BUTEN-1-YL ESTER", "inchikey": "FJEBKWNPJIZWKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-8(2)6-7-12-9(11)10(3,4)5/h1,6-7H2,2-5H3", "smiles": "CC(=C)CCOC(=O)C(C)(C)C"}, {"compound_id": 3253886, "pref_name": "2-BROMO-2-ETHYLBUTYRYL BROMIDE", "inchikey": "LUTZMJZHVATZQM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10Br2O/c1-3-6(8,4-2)5(7)9/h3-4H2,1-2H3", "smiles": "O=C(Br)C(Br)(CC)CC"}, {"compound_id": 2318928, "pref_name": "AMITIFADINE", "inchikey": "BSMNRYCSBFHEMQ-KCJUWKMLSA-N", "inchi": "InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1", "smiles": "Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl"}, {"compound_id": 3448523, "pref_name": "3-BROMOFURAN-2,5-DIONE", "inchikey": "YPRMWCKXOZFJGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HBrO3/c5-2-1-3(6)8-4(2)7/h1H", "smiles": "BrC1=CC(=O)OC1=O"}, {"compound_id": 3454051, "pref_name": "N-(3,5-DICHLORO-4-(ETHYLDISULFANYL)PHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "LBJHZRLJHNVVRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14Cl2N2OS2/c1-3-16-15-7-14-8-5-9(12)11(10(13)6-8)18-17-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(SSCC)c(Cl)c1"}, {"compound_id": 3233455, "pref_name": "4-[4-[[4-(DIMETHYLAMINO)PHENYL]METHYLENE]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "VRZMESZQDKLNTR-UHFFFAOYSA-N", "inchi": "InChI=1/C19H19N3O4S/c1-13-18(12-14-4-6-15(7-5-14)21(2)3)19(23)22(20-13)16-8-10-17(11-9-16)27(24,25)26/h4-12H,1-3H3,(H,24,25,26)", "smiles": "CN(C)c1ccc(cc1)C=C3C(C)=N/N(c2ccc(cc2)S(O)(=O)=O)C3=O"}, {"compound_id": 3456471, "pref_name": "(3AR,4R,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 2-PHENYLACETATE", "inchikey": "MNNWQAHBHHWJQT-RUZQMMQPSA-N", "inchi": "InChI=1S/C31H32O9/c1-34-22-14-19-20(15-23(22)35-2)29(40-26(32)11-17-9-7-6-8-10-17)21-16-39-31(33)28(21)27(19)18-12-24(36-3)30(38-5)25(13-18)37-4/h6-10,12-15,21,27-29H,11,16H2,1-5H3/t21-,27+,28-,29-/m0/s1", "smiles": "COc1cc2[C@H](OC(=O)Cc3ccccc3)[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c2cc1OC"}, {"compound_id": 3223880, "pref_name": "BENZENEMETHANAMINIUM, N-(3-AMINOPROPYL)-N,N-DIMETHYL-, N-COCO ACYL DERIVS., CHLORIDES", "inchikey": "PFMHXSKWMSCZAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N2/c1-14(2,10-6-9-13)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11,13H2,1-2H3/q+1", "smiles": "C[N+](C)(CCCN)Cc1ccccc1"}, {"compound_id": 3457456, "pref_name": "1-(3-CHLOROPHENYL)-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "GONFXKHQAQABJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14ClN7OS2/c23-14-4-1-5-15(9-14)27-21(32)28-16-6-7-18-17(10-16)20(26-12-25-18)33-22-30-29-19(31-22)13-3-2-8-24-11-13/h1-12H,(H2,27,28,32)", "smiles": "Clc1cccc(NC(=S)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2)c1"}, {"compound_id": 3446783, "pref_name": "ETHYL N-[(N-DODECYLOXYCARBONYL-BUTYLAMINO)SULFENYL]-2-(4-PHENOXYPHENOXY)ETHYL CARBAMATE", "inchikey": "GPQHYKZGJBJJBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H52N2O6S/c1-4-7-9-10-11-12-13-14-15-19-28-41-34(38)35(26-8-5-2)43-36(33(37)39-6-3)27-29-40-30-22-24-32(25-23-30)42-31-20-17-16-18-21-31/h16-18,20-25H,4-15,19,26-29H2,1-3H3", "smiles": "CCCCCCCCCCCCOC(=O)N(CCCC)SN(CCOc1ccc(Oc2ccccc2)cc1)C(=O)OCC"}, {"compound_id": 3212140, "pref_name": "BENZENE, 4-ETHENYL-1,2-DIMETHOXY-", "inchikey": "NJXYTXADXSRFTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3", "smiles": "COc1c(OC)cc(C=C)cc1"}, {"compound_id": 2318759, "pref_name": "ACOTIAMIDE HYDROCHLORIDE", "inchikey": "NPTDXIXCQCFGKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N4O5S.ClH.3H2O/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26;;;;/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27);1H;3*1H2", "smiles": "COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC.Cl.O.O.O"}, {"compound_id": 3258564, "pref_name": "TETRACHLOROTHIOPHENE", "inchikey": "WZXXZHONLFRKGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Cl4S/c5-1-2(6)4(8)9-3(1)7", "smiles": "Clc1c(Cl)c(Cl)c(Cl)s1"}, {"compound_id": 3210238, "pref_name": "3-METHYL-2-BUTENOIC ANHYDRIDE", "inchikey": "YQEIMEGRSTXEMX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O3/c1-7(2)5-9(11)13-10(12)6-8(3)4/h5-6H,1-4H3", "smiles": "O=C(OC(=O)C=C(C)C)C=C(C)C"}, {"compound_id": 3250810, "pref_name": "N-(2,5-DIMETHYLPHENYL)ACETAMIDE", "inchikey": "CXLKSNKWHULUKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-7-4-5-8(2)10(6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12)", "smiles": "Cc1ccc(C)c(c1)N=C(C)O"}, {"compound_id": 3227978, "pref_name": "METHYL 2-((ETHOXYCARBONYL)AMINO)BENZOATE", "inchikey": "XSEONJBZTZZGCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-3-16-11(14)12-9-7-5-4-6-8(9)10(13)15-2/h4-7H,3H2,1-2H3,(H,12,14)", "smiles": "CCOC(=O)Nc1ccccc1C(=O)OC"}, {"compound_id": 3251350, "pref_name": "2,4-PENTADIENOIC ACID, 5-PHENYL-", "inchikey": "FEIQOMCWGDNMHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13)/b8-4+,9-5+", "smiles": "OC(=O)/C=C/C=C/c1ccccc1"}, {"compound_id": 3452293, "pref_name": "(1S,3AS,3BS,7AR,8AS,8BS,8CS,10AS)-N,N-DIETHYL-5,8B,10A-TRIMETHYL-7-OXO-1,2,3,3A,3B,4,5,7,7A,8,8A,8B,8C,9,10,10A-HEXADECAHYDROCYCLOPENTA[I]CYCLOPROPA[A]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "KQVMMYGAEIWJBI-IZCNVRFDSA-N", "inchi": "InChI=1S/C25H38N2O2/c1-6-27(7-2)23(29)19-9-8-17-16-14-26(5)22-13-21(28)15-12-20(15)25(22,4)18(16)10-11-24(17,19)3/h13,15-20H,6-12,14H2,1-5H3/t15-,16+,17+,18+,19-,20+,24+,25+/m1/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3458145, "pref_name": "1-(3-BROMOPHENYL)-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "PLABNBFYFPLYPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9BrN6/c17-10-5-3-4-9(8-10)14-20-22-16-21-19-13-11-6-1-2-7-12(11)18-15(13)23(14)16/h1-8,18H", "smiles": "Brc1cccc(c1)c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3454912, "pref_name": "(E)-2-(2-((4-BENZOYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "CJBWXGZPPQGHSU-XTCLZLMSSA-N", "inchi": "InChI=1S/C24H22N2O4/c1-25-24(28)22(26-29-2)21-11-7-6-10-19(21)16-30-20-14-12-18(13-15-20)23(27)17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,25,28)/b26-22+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(cc2)C(=O)c3ccccc3"}, {"compound_id": 3431415, "pref_name": "DINICONAZOLE", "inchikey": "FBOUIAKEJMZPQG-MLPAPPSSSA-N", "inchi": "InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6-", "smiles": "CC(C)(C)C(O)\\C(=C\\c1ccc(Cl)cc1Cl)\\n2cncn2"}, {"compound_id": 3439299, "pref_name": "3-(4-METHOXYPHENYL)-1-(PYRIDIN-4-YL)PROP-2-EN-1-ONE", "inchikey": "BNQUPHFRYOVZEN-QPJJXVBHSA-N", "inchi": "InChI=1S/C15H13NO2/c1-18-14-5-2-12(3-6-14)4-7-15(17)13-8-10-16-11-9-13/h2-11H,1H3/b7-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccncc2)cc1"}, {"compound_id": 3213442, "pref_name": "DISODIUM 5,10-DIANILINO-3,8-DICHLOROPYRENE-1,6-DIYL BIS(SULPHATE)", "inchikey": "QGXMPHRBUQFMEA-UHFFFAOYSA-L", "inchi": "InChI=1/C28H18Cl2N2O8S2.2Na/c29-19-14-24(40-42(36,37)38)28-22(32-16-9-5-2-6-10-16)12-18-20(30)13-23(39-41(33,34)35)27-21(11-17(19)26(28)25(18)27)31-15-7-3-1-4-8-15;;/h1-14,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])OC1=CC(Cl)=C2C=C(NC=3C=CC=CC3)C=4C(OS(=O)(=O)[O-])=CC(Cl)=C5C=C(NC=6C=CC=CC6)C1=C2C54"}, {"compound_id": 3222007, "pref_name": "1,1,3,4-TETRACHLOROBUTA-1,3-DIENE", "inchikey": "XTSDMNIRVUOODR-UHFFFAOYSA-N", "inchi": "InChI=1/C4H2Cl4/c5-2-3(6)1-4(7)8/h1-2H", "smiles": "ClC=C(Cl)C=C(Cl)Cl"}, {"compound_id": 3261918, "pref_name": "[1AS-(1AA,4A\u00df,8AR*)]-1,1A,4,4A,5,6,7,8-OCTAHYDRO-2,4A,8,8-TETRAMETHYLCYCLOPROPA[D]NAPHTHALENE", "inchikey": "WXQGPFZDVCRBME-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3", "smiles": "C1=C(C)C2CC23C(C)(C)CCCC3(C)C1"}, {"compound_id": 3459556, "pref_name": "6-(2,4,6-TRIMETHOXYPHENYL)-5H-DIBENZO[C,E]AZEPINE-5,7(6H)-DIONE", "inchikey": "QVHKCMDRJMEIDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO5/c1-27-14-12-19(28-2)21(20(13-14)29-3)24-22(25)17-10-6-4-8-15(17)16-9-5-7-11-18(16)23(24)26/h4-13H,1-3H3", "smiles": "COc1cc(OC)c(N2C(=O)c3ccccc3c4ccccc4C2=O)c(OC)c1"}, {"compound_id": 3448956, "pref_name": "2-ALLYL-1-ETHOXY-4-PROPOXYBENZENE", "inchikey": "FWYPLMMBBUHUAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-7-12-11-13(16-10-5-2)8-9-14(12)15-6-3/h4,8-9,11H,1,5-7,10H2,2-3H3", "smiles": "CCCOc1ccc(OCC)c(CC=C)c1"}, {"compound_id": 3460887, "pref_name": "PYRAZOSULFURON ETHYL", "inchikey": "BGNQYGRXEXDAIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)", "smiles": "CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3198552, "pref_name": "THIODIGLYCOLIC ANHYDRIDE", "inchikey": "RIIUAPMWDSRBSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O3S/c5-3-1-8-2-4(6)7-3/h1-2H2", "smiles": "O=C1CSCC(=O)O1"}, {"compound_id": 3435215, "pref_name": "(5-(4-CHLORO-2-(ISOPROPYLCARBAMOYL)-6-METHYLPHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOL-3-YL)METHYL ACETATE", "inchikey": "DPJMWRBPWQZWMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23Cl2N5O4/c1-12(2)27-22(32)17-9-15(24)8-13(3)20(17)28-23(33)19-10-16(11-34-14(4)31)29-30(19)21-18(25)6-5-7-26-21/h5-10,12H,11H2,1-4H3,(H,27,32)(H,28,33)", "smiles": "CC(C)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(COC(=O)C)nn2c3ncccc3Cl"}, {"compound_id": 3211442, "pref_name": "1,4-DIPROPOXYBUT-2-YNE", "inchikey": "ZCTCHUYEFFCKCW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-3-7-11-9-5-6-10-12-8-4-2/h3-4,7-10H2,1-2H3", "smiles": "C(#CCOCCC)COCCC"}, {"compound_id": 3255473, "pref_name": "EMERICID", "inchikey": "BKZOUCVNTCLNFF-IGXZVFLKSA-N", "inchi": "InChI=1S/C44H76O14/c1-21-29(49-12)20-43(56-31(21)22(2)32-23(3)34(51-14)27(7)44(48,57-32)28(8)39(45)46)19-18-40(9,58-43)30-16-17-41(10,54-30)38-25(5)35(52-15)37(53-38)36-24(4)33(50-13)26(6)42(11,47)55-36/h21-38,47-48H,16-20H2,1-15H3,(H,45,46)/t21-,22-,23+,24+,25+,26-,27-,28-,29+,30-,31+,32-,33+,34+,35-,36+,37-,38-,40+,41+,42+,43-,44-/m1/s1", "smiles": "O=C(O)[C@@H](C)[C@]1(O)O[C@@H]([C@H](C)[C@H](OC)[C@H]1C)[C@H](C)[C@H]6O[C@]2(O[C@@](C)(CC2)[C@@H]3O[C@@](C)(CC3)[C@@H]5O[C@@H]([C@H]4O[C@@](O)(C)[C@H](C)[C@@H](OC)[C@@H]4C)[C@H](OC)[C@@H]5C)C[C@H](OC)[C@H]6C"}, {"compound_id": 3446071, "pref_name": "N(1)-SALICYLIDENE-N(2)-CIS-2,6-DIPHENYLTETRAHYDROTHIOPYRAN-4-ONE AZINE", "inchikey": "KPYKMBUTOPMLGX-XVULNQOQSA-N", "inchi": "InChI=1S/C24H22N2OS/c27-22-14-8-7-13-20(22)17-25-26-21-15-23(18-9-3-1-4-10-18)28-24(16-21)19-11-5-2-6-12-19/h1-14,17,23-24,27H,15-16H2/b25-17+,26-21-/t23-,24+/m1/s1", "smiles": "Oc1ccccc1\\C=N\\N=C\\2/C[C@H](S[C@H](C2)c3ccccc3)c4ccccc4"}, {"compound_id": 3196864, "pref_name": "4'-CHLORO-2-HYDROXY-4-(4-PHENYLPIPERAZINE-1-YL)BUTYROPHENONE", "inchikey": "VQHXPTDVTYMBEE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23ClN2O2/c21-17-8-6-16(7-9-17)20(25)19(24)10-11-22-12-14-23(15-13-22)18-4-2-1-3-5-18/h1-9,19,24H,10-15H2", "smiles": "O=C(C1=CC=C(Cl)C=C1)C(O)CCN2CCN(C=3C=CC=CC3)CC2"}, {"compound_id": 3261456, "pref_name": "DI-TERT-BUTYL IMINODICARBOXYLATE", "inchikey": "XCAQIUOFDMREBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO4/c1-9(2,3)14-7(12)11-8(13)15-10(4,5)6/h1-6H3,(H,11,12,13)", "smiles": "CC(C)(C)OC(=O)NC(=O)OC(C)(C)C"}, {"compound_id": 3257253, "pref_name": "P-TERT-BUTYLPERBENZOIC ACID", "inchikey": "TZAJCDOWOPBMKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-11(2,3)9-6-4-8(5-7-9)10(12)14-13/h4-7,13H,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)OO"}, {"compound_id": 3434628, "pref_name": "(2R,3S,5R)-5-(3-(4-CHLOROPHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)-2-(HYDROXYMETHYL)TETRAHYDROFURAN-3-OL", "inchikey": "DKSLXHOFNAGJPC-QJPTWQEYSA-N", "inchi": "InChI=1S/C13H14ClN3O5Se/c14-8-1-3-9(4-2-8)23(20,21)13-15-7-17(16-13)12-5-10(19)11(6-18)22-12/h1-4,7,10-12,18-19H,5-6H2/t10-,11+,12+/m0/s1", "smiles": "OC[C@H]1O[C@H](C[C@@H]1O)n2cnc(n2)[Se](=O)(=O)c3ccc(Cl)cc3"}, {"compound_id": 3215487, "pref_name": "4-(1,1-DIMETHYLHEPTYL)PHENOL", "inchikey": "IJWXCYSPVNCDMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-4-5-6-7-12-15(2,3)13-8-10-14(16)11-9-13/h8-11,16H,4-7,12H2,1-3H3", "smiles": "CCCCCCC(C)(C)c1ccc(O)cc1"}, {"compound_id": 3206893, "pref_name": "PHENOL, 3,5-DIPROPOXY-", "inchikey": "SHZCHGMKOUMNAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O3/c1-3-5-14-11-7-10(13)8-12(9-11)15-6-4-2/h7-9,13H,3-6H2,1-2H3", "smiles": "CCCOc1cc(OCCC)cc(O)c1"}, {"compound_id": 3453541, "pref_name": "4-CHLORO-N-(4-(2-ETHOXYETHOXY)BENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "MZMLGEFSAJOMJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O3/c1-4-15-16(19)17(22(3)21-15)18(23)20-12-13-6-8-14(9-7-13)25-11-10-24-5-2/h6-9H,4-5,10-12H2,1-3H3,(H,20,23)", "smiles": "CCOCCOc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1"}, {"compound_id": 3226944, "pref_name": "MINOXIDIL", "inchikey": "ZFMITUMMTDLWHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)", "smiles": "Nc1cc([nH]c(=N)n1=O)N1CCCCC1"}, {"compound_id": 3195166, "pref_name": "4'-BROMO-A-(PHENYLMETHYL)[1,1'-BIPHENYL]-4-METHANOL", "inchikey": "MSFKWIPDXNDLPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H17BrO/c21-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20(22)14-15-4-2-1-3-5-15/h1-13,20,22H,14H2", "smiles": "BrC=1C=CC(=CC1)C2=CC=C(C=C2)C(O)CC=3C=CC=CC3"}, {"compound_id": 3439614, "pref_name": "1,1'-(1,4-PHENYLENE)BIS(3-(3-METHOXYPHENYL)PROP-2-EN-1-ONE)", "inchikey": "VPBZUWZRTOBMNM-KAVGSWPWSA-N", "inchi": "InChI=1S/C26H22O4/c1-29-23-7-3-5-19(17-23)9-15-25(27)21-11-13-22(14-12-21)26(28)16-10-20-6-4-8-24(18-20)30-2/h3-18H,1-2H3/b15-9+,16-10+", "smiles": "COc1cccc(\\C=C\\C(=O)c2ccc(cc2)C(=O)\\C=C\\c3cccc(OC)c3)c1"}, {"compound_id": 3452218, "pref_name": "2-(AMINOMETHYLENEAMINO)-4-(4-CHLOROPHENYL)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "GRGWOBONVHJUTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClN4O/c21-14-6-3-12(4-7-14)17-15-8-5-13-2-1-9-24-18(13)19(15)26-20(25-11-23)16(17)10-22/h1-9,11,17H,(H2,23,25)", "smiles": "N\\C=N\\C1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4cccnc4c3O1"}, {"compound_id": 3206693, "pref_name": "3-BROMO-1-ETHYL-1,3-DIOXOLO(4,5-G)CINNOLIN-4(1H)-ONE", "inchikey": "PEKXZCZTNAVIJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9BrN2O3/c1-2-14-7-4-9-8(16-5-17-9)3-6(7)10(15)11(12)13-14/h3-4H,2,5H2,1H3", "smiles": "CCn1nc(Br)c(=O)c2cc3c(OCO3)cc12"}, {"compound_id": 3435230, "pref_name": "CYCLOHEXYL 5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "PLGCKMYSOJKBAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25Cl2N5O4/c1-14-11-15(26)12-17(23(33)28-2)21(14)30-24(34)20-13-19(25(35)36-16-7-4-3-5-8-16)31-32(20)22-18(27)9-6-10-29-22/h6,9-13,16H,3-5,7-8H2,1-2H3,(H,28,33)(H,30,34)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(nn2c3ncccc3Cl)C(=O)OC4CCCCC4"}, {"compound_id": 3245657, "pref_name": "DROTEBANOL", "inchikey": "LCAHPIFLPICNRW-OPGCRTJHSA-N", "inchi": "InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15+,18+,19-/m1/s1", "smiles": "COc1ccc2c(c1OC)[C@@]13CCN(C)[C@@H](C2)[C@]1(O)CC[C@@H](O)C3"}, {"compound_id": 3447387, "pref_name": "((1R,4AR,6R,8S,8AR)-8-ACETOXY-5,5,6-TRIMETHYLOCTAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-8A-YL)METHYL ACETATE", "inchikey": "PZHIPRLWEBZWMY-DPFUCDOTSA-N", "inchi": "InChI=1S/C19H30O5/c1-12-9-16(24-14(3)21)19(11-22-13(2)20)15(17(12,4)5)7-6-8-18(19)10-23-18/h12,15-16H,6-11H2,1-5H3/t12-,15-,16+,18+,19+/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CCC[C@]23CO3)C1(C)C"}, {"compound_id": 3253633, "pref_name": "2-HYDROXYOCTADECANESULPH ONIC ACID, SODIUM SALT", "inchikey": "JGBQXHDZRBVCEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)17-23(20,21)22/h18-19H,2-17H2,1H3,(H,20,21,22)", "smiles": "CCCCCCCCCCCCCCCCC(CS(=O)(=O)O)O"}, {"compound_id": 3249719, "pref_name": "2-CHLOROETHYL PROPAN-2-YL CARBONATE", "inchikey": "CJHNKKRUNUMBJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO3/c1-5(2)10-6(8)9-4-3-7/h5H,3-4H2,1-2H3", "smiles": "CC(C)OC(=O)OCCCl"}, {"compound_id": 3208254, "pref_name": "PROPOXON", "inchikey": "NWSLKAUJRNKHFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N5O2/c15-13-12(19(20)21)14(17-8-16-13)18-11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H3,15,16,17,18)", "smiles": "Nc1ncnc(Nc2ccc3ccccc3c2)c1[N+]([O-])=O"}, {"compound_id": 3447127, "pref_name": "(1R,3E,6R,7Z,11S,12S)-DOLABELLA-3,7,18-TRIEN-6,17-OLIDE", "inchikey": "GZHVHSGVLXHODS-HQXJQTDJSA-N", "inchi": "InChI=1S/C20H28O2/c1-13(2)17-8-10-20(4)9-7-14(3)11-16-12-15(19(21)22-16)5-6-18(17)20/h7,12,16-18H,1,5-6,8-11H2,2-4H3/b14-7+/t16-,17-,18+,20+/m1/s1", "smiles": "CC(=C)[C@H]1CC[C@]2(C)C\\C=C(/C)\\C[C@H]3OC(=O)C(=C3)CC[C@@H]12"}, {"compound_id": 3440310, "pref_name": "(3,5-DICHLOROPYRIDIN-2-YLAMINO)METHYLENEDIPHOSPHONIC ACID", "inchikey": "LIZOVHXIILVVKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8Cl2N2O6P2/c7-3-1-4(8)5(9-2-3)10-6(17(11,12)13)18(14,15)16/h1-2,6H,(H,9,10)(H2,11,12,13)(H2,14,15,16)", "smiles": "OP(=O)(O)C(Nc1ncc(Cl)cc1Cl)P(=O)(O)O"}, {"compound_id": 3222752, "pref_name": "4-CYANOBENZOYL CHLORIDE", "inchikey": "USEDMAWWQDFMFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H", "smiles": "ClC(=O)c1ccc(cc1)C#N"}, {"compound_id": 3201922, "pref_name": "DEHYDROSENECIONINE", "inchikey": "UFHUKMOBKQSATC-GVSRJGHBSA-N", "inchi": "InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,7,11,14,22H,6,8-10H2,1-3H3/b12-4+/t11-,14-,18-/m1/s1", "smiles": "C/C=C/1C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O)C"}, {"compound_id": 3460938, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-(((2-(METHYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YL)OXY)METHYL)PHENYL)ACRYLATE ", "inchikey": "AHNARVBAGOMRIJ-JLHYYAGUSA-N", "inchi": "InChI=1S/C18H18F3N3O4/c1-22-17-23-14(18(19,20)21)8-15(24-17)28-9-11-6-4-5-7-12(11)13(10-26-2)16(25)27-3/h4-8,10H,9H2,1-3H3,(H,22,23,24)/b13-10+", "smiles": "CNc1nc(OCc2ccccc2\\C(=C/OC)\\C(=O)OC)cc(n1)C(F)(F)F"}, {"compound_id": 3223351, "pref_name": "1,3-BIS[(2-ETHYLHEXYL)OXY]PROPAN-2-OL", "inchikey": "PHAAUEVTVVDDGA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H40O3/c1-5-9-11-17(7-3)13-21-15-19(20)16-22-14-18(8-4)12-10-6-2/h17-20H,5-16H2,1-4H3", "smiles": "OC(COCC(CC)CCCC)COCC(CC)CCCC"}, {"compound_id": 3194993, "pref_name": "BENZENESULFONAMIDE, 4-AMINO-3,5-DICHLORO-N-ETHYL-2-METHYL-", "inchikey": "SBBHTEMLRJJIGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12Cl2N2O2S/c1-3-13-16(14,15)7-4-6(10)9(12)8(11)5(7)2/h4,13H,3,12H2,1-2H3", "smiles": "CCNS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1C"}, {"compound_id": 3458422, "pref_name": "1,3-BIS(3-AMINO-4-FLUOROBENZYL)-4-BENZYL-5-HYDROXY-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "UVBAPKJSTSROOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34F2N4O2/c34-26-14-11-24(17-28(26)36)20-38-30(16-13-22-7-3-1-4-8-22)32(40)31(19-23-9-5-2-6-10-23)39(33(38)41)21-25-12-15-27(35)29(37)18-25/h1-12,14-15,17-18,30-32,40H,13,16,19-21,36-37H2", "smiles": "Nc1cc(CN2C(CCc3ccccc3)C(O)C(Cc4ccccc4)N(Cc5ccc(F)c(N)c5)C2=O)ccc1F"}, {"compound_id": 3450486, "pref_name": "6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE-2,8-DICARBONITRILE", "inchikey": "DDMKATCFDNBWTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N4/c18-7-12-1-3-16-14(5-12)9-21-11-20(16)10-15-6-13(8-19)2-4-17(15)21/h1-6H,9-11H2", "smiles": "N#Cc1ccc2N3CN(Cc2c1)c4ccc(cc4C3)C#N"}, {"compound_id": 3237797, "pref_name": "BUTENE, 1,4-DICHLORO-", "inchikey": "SWSOIFQIPTXLOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1,3H,2,4H2/b3-1+", "smiles": "ClCC/C=C/Cl"}, {"compound_id": 3434563, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-(4-(TRIFLUOROMETHYL)PHENYL)ETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "HCJZYHQYIJSHBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22F4N4O2S/c1-12(2)28-21(32)20(15-6-8-16(9-7-15)23(25,26)27)31(17-10-5-13(3)18(24)11-17)22(33)19-14(4)34-30-29-19/h5-12,20H,1-4H3,(H,28,32)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3122846, "pref_name": "DASB", "inchikey": "UVWLEPXXYOYDGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3", "smiles": "CN(C)Cc1ccccc1Sc1ccc(C#N)cc1N"}, {"compound_id": 3235207, "pref_name": "4-CHLORO-N-[2-(DODECYLOXY)PHENYL]-1-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "PULQNXRMNDYTKN-UHFFFAOYSA-N", "inchi": "InChI=1/C29H36ClNO3/c1-2-3-4-5-6-7-8-9-10-15-20-34-27-19-14-13-18-26(27)31-29(33)24-21-25(30)22-16-11-12-17-23(22)28(24)32/h11-14,16-19,21,32H,2-10,15,20H2,1H3,(H,31,33)", "smiles": "O=C(NC=1C=CC=CC1OCCCCCCCCCCCC)C=2C=C(Cl)C=3C=CC=CC3C2O"}, {"compound_id": 3439572, "pref_name": "7-O-COUMARINYL(12Z,9R)-9-HYDROXYOCTADEC-12-ENOATE", "inchikey": "DUBJJZFOEMSBOI-SJEJWHSFSA-N", "inchi": "InChI=1S/C27H38O5/c1-2-3-4-5-6-8-11-14-23(28)15-12-9-7-10-13-16-26(29)31-24-19-17-22-18-20-27(30)32-25(22)21-24/h6,8,17-21,23,28H,2-5,7,9-16H2,1H3/b8-6-/t23-/m0/s1", "smiles": "CCCCC\\C=C/CC[C@H](O)CCCCCCCC(=O)Oc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3427596, "pref_name": "1'-[3-(3-CHLOROPHENYL)-4-METHYL(PHENYL)SULFONAMIDOBUTYL]SPIRO[2,3-DIHYDROBENZO[B]THIOPHENE-3,4'-(HEXAHYDROPYRIDINE)] ", "inchikey": "SJPBJQYASJSDFQ-XMMPIXPASA-N", "inchi": "InChI=1S/C29H33ClN2O2S2/c1-31(36(33,34)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-32-18-15-29(16-19-32)22-35-28-13-6-5-12-27(28)29/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CSc3ccccc23)c4cccc(Cl)c4)S(=O)(=O)c5ccccc5"}, {"compound_id": 3196400, "pref_name": "TRANTELINIUM BROMIDE", "inchikey": "KBVFFWSKLQHNSS-SJPCQFCGSA-N", "inchi": "InChI=1S/C23H26NO3/c1-24(2)15-11-12-16(24)14-17(13-15)26-23(25)22-18-7-3-5-9-20(18)27-21-10-6-4-8-19(21)22/h3-10,15-17,22H,11-14H2,1-2H3/q+1/t15-,16+,17?", "smiles": "[Br-].C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)C3c4ccccc4Oc5ccccc35"}, {"compound_id": 3443206, "pref_name": "(E)-1-(3-AMINO-4-METHOXYPHENYL)-3-(3-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "FYOOFMWUYPMUEH-SOFGYWHQSA-N", "inchi": "InChI=1S/C17H17NO3/c1-20-14-5-3-4-12(10-14)6-8-16(19)13-7-9-17(21-2)15(18)11-13/h3-11H,18H2,1-2H3/b8-6+", "smiles": "COc1cccc(\\C=C\\C(=O)c2ccc(OC)c(N)c2)c1"}, {"compound_id": 2126685, "pref_name": "FAVIPIRAVIR", "inchikey": "ZCGNOVWYSGBHAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11)", "smiles": "NC(=O)c1nc(F)cnc1O"}, {"compound_id": 3438312, "pref_name": "4-(5-(4-METHOXYPHENYL)-4H-[1,2,4]TRIAZOL-3-YLMETHOXY)-2H-CHROMEN-2-ONE", "inchikey": "GTOWCEQWLBZNML-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O4/c1-24-13-8-6-12(7-9-13)19-20-17(21-22-19)11-25-16-10-18(23)26-15-5-3-2-4-14(15)16/h2-10H,11H2,1H3,(H,20,21,22)", "smiles": "COc1ccc(cc1)c2nnc(COC3=CC(=O)Oc4ccccc34)[nH]2"}, {"compound_id": 3446217, "pref_name": "P-CYANO-N6-BENZYLADENOSINE", "inchikey": "IREPDRNDMVFTIH-SCFUHWHPSA-N", "inchi": "InChI=1S/C18H18N6O4/c19-5-10-1-3-11(4-2-10)6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,6-7H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(cc4)C#N)ncnc23"}, {"compound_id": 3449496, "pref_name": "(+)-(R)-1-(4-BROMOPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "UGHPRDHLTTXFHF-LLVKDONJSA-N", "inchi": "InChI=1S/C15H15BrN2O/c1-11(12-5-3-2-4-6-12)17-15(19)18-14-9-7-13(16)8-10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccc(Br)cc1)c2ccccc2"}, {"compound_id": 3211511, "pref_name": "MIDAFOTEL", "inchikey": "VZXMZMJSGLFKQI-ABVWVHJUSA-N", "inchi": "InChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+/t7-/m1/s1", "smiles": "OC(=O)[C@H]1CN(CCN1)C/C=C/[P](O)(O)=O"}, {"compound_id": 3247834, "pref_name": "BENZENESULFONIC ACID", "inchikey": "SRSXLGNVWSONIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)", "smiles": "OS(=O)(=O)c1ccccc1"}, {"compound_id": 3233718, "pref_name": "2,4,6,8-TETRAKIS(CHLOROMETHYL)-1,3,5,7-TETROXOCANE", "inchikey": "FGSYJTSGMGQEGO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12Cl4O4/c9-1-5-13-6(2-10)15-8(4-12)16-7(3-11)14-5/h5-8H,1-4H2", "smiles": "ClCC1OC(OC(OC(O1)CCl)CCl)CCl"}, {"compound_id": 3429868, "pref_name": "BETA-HYDROXYISOVALERYLSHIKONIN", "inchikey": "MXANJRGHSFELEJ-MRXNPFEDSA-N", "inchi": "InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3/t16-/m1/s1", "smiles": "CC(=CC[C@@H](OC(=O)CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C"}, {"compound_id": 3455935, "pref_name": "[METHYL(OXIDO){2-[6-(TRIFLUOROMETHYL)PYRIDIN-3-YL]PROPAN-2-YL}-LAMBDA6-SULFANYLIDENE]CYANAMIDE", "inchikey": "IBVQNRSDGMYWNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12F3N3OS/c1-10(2,19(3,18)17-7-15)8-4-5-9(16-6-8)11(12,13)14/h4-6H,1-3H3", "smiles": "CC(C)(c1ccc(nc1)C(F)(F)F)S(=O)(=NC#N)C"}, {"compound_id": 3427552, "pref_name": "NOBILETIN", "inchikey": "MRIAQLRQZPPODS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3", "smiles": "COc1ccc(cc1OC)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2"}, {"compound_id": 3213615, "pref_name": "9-OCTADECENAMIDE, N,N-DIBUTYL-, (9Z)-", "inchikey": "YMGHPIVBMBXPCR-NXVVXOECSA-N", "inchi": "InChI=1S/C26H51NO/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27(24-8-5-2)25-9-6-3/h15-16H,4-14,17-25H2,1-3H3/b16-15-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)N(CCCC)CCCC"}, {"compound_id": 3236909, "pref_name": "2-HYDROXY-3-NITROBIPHENYL", "inchikey": "IIBOYMCHHLZIKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO3/c14-12-10(9-5-2-1-3-6-9)7-4-8-11(12)13(15)16/h1-8,14H", "smiles": "Oc1c(cccc1[N+]([O-])=O)-c1ccccc1"}, {"compound_id": 3218442, "pref_name": "ETHYL HYDROGEN ADIPATE", "inchikey": "UZNLHJCCGYKCIL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)", "smiles": "O=C(O)CCCCC(=O)OCC"}, {"compound_id": 3197641, "pref_name": "2,2'-[(4-METHYLPHENYL)IMINO]DIETHANOL", "inchikey": "JUVSRZCUMWZBFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-10-2-4-11(5-3-10)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3", "smiles": "Cc1ccc(cc1)N(CCO)CCO"}, {"compound_id": 3247323, "pref_name": "IOSIMIDE", "inchikey": "KZYHGCLDUQBASN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30I3N3O9/c22-16-13(19(34)25(1-7-28)2-8-29)17(23)15(21(36)27(5-11-32)6-12-33)18(24)14(16)20(35)26(3-9-30)4-10-31/h28-33H,1-12H2", "smiles": "OCCN(CCO)C(=O)c1c(I)c(C(=O)N(CCO)CCO)c(I)c(C(=O)N(CCO)CCO)c1I"}, {"compound_id": 3434202, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(METHYLSULFINYL)-5-(2,2,2-TRICHLORO-1-(2-FLUOROETHOXY)ETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "YXLSWDKUFBIRPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl5F4N4O2S/c1-32(30)12-10(6-26)28-29(13(12)27-14(15(19,20)21)31-3-2-22)11-8(17)4-7(5-9(11)18)16(23,24)25/h4-5,14,27H,2-3H2,1H3", "smiles": "C[S+]([O-])c1c(nn(c1NC(OCCF)C(Cl)(Cl)Cl)c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N"}, {"compound_id": 3426667, "pref_name": "QUINUCLIDINYL BENZILATE", "inchikey": "HGMITUYOCPPQLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2", "smiles": "OC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4"}, {"compound_id": 2125911, "pref_name": "BALOVAPTAN", "inchikey": "GMPZPHGHNDMRKL-RZDIXWSQSA-N", "inchi": "InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18-", "smiles": "CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1"}, {"compound_id": 3255787, "pref_name": "2-PROPEN-1-OL, 3-PHENYL-, 1-FORMATE", "inchikey": "LBHJXKYRYCUGPD-QPJJXVBHSA-N", "inchi": "InChI=1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/b7-4+", "smiles": "O=COCC=Cc1ccccc1"}, {"compound_id": 3225804, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 13 EO", "inchikey": "DDCLXNYRIUSISG-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H88O17/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-48-17-19-50-21-23-52-25-27-54-29-31-56-33-35-58-37-39-60-40-38-59-36-34-57-32-30-55-28-26-53-24-22-51-20-18-49-16-14-44(47)61-42-43(46)41-45/h43,45-46H,2-42H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3445087, "pref_name": "ETHYL PHENYLETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "JPZKNUWZGKQQAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27ClN2O4S/c1-4-34-27(32)23-17(2)30-18(3)24(28(33)35-15-14-19-8-6-5-7-9-19)25(23)22-16-36-26(31-22)20-10-12-21(29)13-11-20/h5-13,16,25,30H,4,14-15H2,1-3H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OCCc4ccccc4)C"}, {"compound_id": 3236083, "pref_name": "2-(2-ETHOXYETHOXY)ETHANOL", "inchikey": "XXJWXESWEXIICW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3", "smiles": "CCOCCOCCO"}, {"compound_id": 3227742, "pref_name": "NICKEL HYDROXYCARBONATE", "inchikey": "MMCOUVMKNAHQOY-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2O4/c2-1(3)5-4/h4H,(H,2,3)", "smiles": "[Ni].OOC([O-])=O;[Na+].[Na+].[O-]OC([O-])=O"}, {"compound_id": 3218914, "pref_name": "1-CARBOXYETHYL OLEATE", "inchikey": "QFOLLQAEFFNUKU-KHPPLWFESA-N", "inchi": "InChI=1/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h10-11,19H,3-9,12-18H2,1-2H3,(H,23,24)", "smiles": "O=C(OC(C(=O)O)C)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3232722, "pref_name": "3-PHENYL-5-PYRAZOLONE", "inchikey": "YLHCQNBWOZXHIR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8N2O/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11,12)", "smiles": "O=C1C=C(NN1)C=2C=CC=CC2"}, {"compound_id": 3444476, "pref_name": "4-(3-OXO-3-(5-(N-(4-(TRIFLUOROMETHYL)PHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "ABCNYUZHOQNNOZ-MHWRWJLKSA-N", "inchi": "InChI=1S/C30H23F3N2O7S/c1-18(36)41-26-15-9-20(17-27(26)42-19(2)37)10-16-29(38)34-25-7-3-6-24-23(25)5-4-8-28(24)43(39,40)35-22-13-11-21(12-14-22)30(31,32)33/h3-17,35H,1-2H3,(H,34,38)/b16-10+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4ccc(cc4)C(F)(F)F)cc1OC(=O)C"}, {"compound_id": 3438484, "pref_name": "1-[2-(2-CHLORO(3-QUINOLYL))-5-(4-NITROPHENYL)(1,3,4-OXADIAZOLIN-3-YL)]-3-(2-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "DPMGNYKLICHPJQ-SDNWHVSQSA-N", "inchi": "InChI=1S/C26H17ClN4O5/c27-24-20(15-18-6-1-3-7-21(18)28-24)26-30(23(33)14-11-16-5-2-4-8-22(16)32)29-25(36-26)17-9-12-19(13-10-17)31(34)35/h1-15,26,32H/b14-11+", "smiles": "Oc1ccccc1\\C=C\\C(=O)N2N=C(OC2c3cc4ccccc4nc3Cl)c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3200870, "pref_name": "4-PHENYLPENTAN-2-ONE", "inchikey": "SYOVWIRLZABVDO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O/c1-9(8-10(2)12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3", "smiles": "O=C(C)CC(C=1C=CC=CC1)C"}, {"compound_id": 3237998, "pref_name": "3-METHYLBUT-3-ENYL BENZOATE", "inchikey": "BBTRQSDRTFFNSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3", "smiles": "CC(=C)CCOC(=O)C1=CC=CC=C1"}, {"compound_id": 3230574, "pref_name": "4-[(5-CYANO-1,6-DIHYDRO-2-HYDROXY-1,4-DIMETHYL-6-OXOPYRIDIN-3-YL)AZO]BENZOIC ACID", "inchikey": "HXYFIRLXYOQUDP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12N4O4/c1-8-11(7-16)13(20)19(2)14(21)12(8)18-17-10-5-3-9(4-6-10)15(22)23/h3-6,21H,1-2H3,(H,22,23)", "smiles": "N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(C=C2)C(=O)O)C1C)C"}, {"compound_id": 3222253, "pref_name": "A-HYDRAZINO-M-CRESOL DIHYDROCHLORIDE", "inchikey": "ONOJPUDFIOEGCX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O.2ClH/c8-9-5-6-2-1-3-7(10)4-6;;/h1-4,9-10H,5,8H2;2*1H", "smiles": "Cl.Cl.OC1=CC=CC(=C1)CNN"}, {"compound_id": 3435298, "pref_name": "3-(3-((4-CHLOROPHENYL)DISULFANYL)-1H-1,2,4-TRIAZOL-5-YL)PYRIDINE", "inchikey": "VZJJRLLEBSCRCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN4S2/c14-10-3-5-11(6-4-10)19-20-13-16-12(17-18-13)9-2-1-7-15-8-9/h1-8H,(H,16,17,18)", "smiles": "Clc1ccc(SSc2n[nH]c(n2)c3cccnc3)cc1"}, {"compound_id": 3426890, "pref_name": "BETA-NAPHTHOFLAVONE", "inchikey": "OUGIDAPQYNCXRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H", "smiles": "O=C1C=C(Oc2ccc3ccccc3c12)c4ccccc4"}, {"compound_id": 3257680, "pref_name": "SENECIPHYLLINE N-OXIDE", "inchikey": "COHUFMBRBUPZPA-HPHFTHPTSA-N", "inchi": "InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1", "smiles": "C/C=C/1CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O"}, {"compound_id": 3448364, "pref_name": "N-(4-FLUOROPHENYL)-4-(4-(3-(4-METHOXYPHENYL)-5-METHYLISOXAZOL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-CARBOXAMIDE", "inchikey": "PQPDRRGYQWJXOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25FN4O3S/c1-16-23(24(30-34-16)17-3-9-21(33-2)10-4-17)22-15-35-25(29-22)18-11-13-31(14-12-18)26(32)28-20-7-5-19(27)6-8-20/h3-10,15,18H,11-14H2,1-2H3,(H,28,32)", "smiles": "COc1ccc(cc1)c2noc(C)c2c3csc(n3)C4CCN(CC4)C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3222163, "pref_name": "16-HYDROXYTABERSONINE", "inchikey": "FXUFRJQCBVSCRZ-ACRUOGEOSA-N", "inchi": "InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1", "smiles": "CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC"}, {"compound_id": 3222663, "pref_name": "DIMETHYL GLUTAMIC ACID", "inchikey": "JCHFXGIXHDRBFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO4/c1-8(2)5(7(11)12)3-4-6(9)10/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12)", "smiles": "CN(C)C(CCC(O)=O)C(O)=O"}, {"compound_id": 3192918, "pref_name": "2-(3-CHLOROPROPOXY)-1-METHOXY-4-NITROBENZENE", "inchikey": "JHFBALWBVABSLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO4/c1-15-9-4-3-8(12(13)14)7-10(9)16-6-2-5-11/h3-4,7H,2,5-6H2,1H3", "smiles": "COc1ccc(cc1OCCCCl)[N+]([O-])=O"}, {"compound_id": 3197915, "pref_name": "2-HEXADECYLICOSYL OCTANOATE", "inchikey": "JYCUBBLPYZNDAM-UHFFFAOYSA-N", "inchi": "InChI=1/C44H88O2/c1-4-7-10-13-15-17-19-21-23-24-26-28-30-32-35-37-40-43(42-46-44(45)41-38-33-12-9-6-3)39-36-34-31-29-27-25-22-20-18-16-14-11-8-5-2/h43H,4-42H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)CCCCCCC"}, {"compound_id": 3451713, "pref_name": "3-CHLORO-1-(3-CHLORO-PHENYL)-4-(2-CHLORO-QUINOLINE-3-YL)-AZETIDIN-2-ONE", "inchikey": "ZEUNFJQKUYQQNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11Cl3N2O/c19-11-5-3-6-12(9-11)23-16(15(20)18(23)24)13-8-10-4-1-2-7-14(10)22-17(13)21/h1-9,15-16H", "smiles": "ClC1C(N(C1=O)c2cccc(Cl)c2)c3cc4ccccc4nc3Cl"}, {"compound_id": 3195900, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 2 EO", "inchikey": "HWRXGAKHLPEOQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-16-25-14-12-20(23)26-18-19(22)17-21/h19,21-22H,2-18H2,1H3", "smiles": "O=C(CCOCCOCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3452535, "pref_name": "3'-(4-METHYL-PHENYL)-4'-(4-NITRO-PHENYL)-4'HSPIRO[THIOCHROMENE-3,5'-ISOXAZOL]-4(1H)-ONE", "inchikey": "MMCIUJFHXKLMJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N2O4S/c1-15-6-8-17(9-7-15)22-21(16-10-12-18(13-11-16)26(28)29)24(30-25-22)14-31-20-5-3-2-4-19(20)23(24)27/h2-13,21H,14H2,1H3", "smiles": "Cc1ccc(cc1)C2=NOC3(CSc4ccccc4C3=O)C2c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3214279, "pref_name": "2-FLUOROBENZAMIDE", "inchikey": "KGGHWIKBOIQEAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)", "smiles": "O=C(N)C=1C=CC=CC1F"}, {"compound_id": 3458473, "pref_name": "(2S)-2-{2-[11-({[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}METHYL)-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL]ACETAMIDO}-3-PHENYLPROPANOIC ACID", "inchikey": "ZAWFTZALOMZTLH-RHMURZCASA-N", "inchi": "InChI=1S/C33H36N2O8/c36-22(34-20(30(38)39)11-16-7-3-1-4-8-16)14-32(42)26-18-13-19-25-24(18)28(32)29(25)33(43,27(19)26)15-23(37)35-21(31(40)41)12-17-9-5-2-6-10-17/h1-10,18-21,24-29,42-43H,11-15H2,(H,34,36)(H,35,37)(H,38,39)(H,40,41)/t18?,19?,20-,21-,24?,25?,26?,27?,28?,29?,32?,33?/m0/s1", "smiles": "OC(=O)[C@H](Cc1ccccc1)NC(=O)CC2(O)C3C4CC5C6C4C2C6C(O)(CC(=O)N[C@@H](Cc7ccccc7)C(=O)O)C35"}, {"compound_id": 3442381, "pref_name": "(DIMETHOXYPHOSPHORYL)(PHENYL)METHYL 2-(4-CHLORO-2-METHYLPHENOXY)ACETATE", "inchikey": "WPIISJYRNVUOLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClO6P/c1-13-11-15(19)9-10-16(13)24-12-17(20)25-18(26(21,22-2)23-3)14-7-5-4-6-8-14/h4-11,18H,12H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1C)c2ccccc2"}, {"compound_id": 3220726, "pref_name": "METHYLCONIINE", "inchikey": "CUBHREGSQFAWDJ-VIFPVBQESA-N", "inchi": "InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1", "smiles": "CCC[C@H]1CCCCN1C"}, {"compound_id": 3221821, "pref_name": "1-{[2-(2,4-DIFLUOROPHENYL)OXIRAN-2-YL]METHYL}-1H-1,2,4-TRIAZOLE MONOMETHANESULFONATE", "inchikey": "NJBRNNOGZPVNNR-UHFFFAOYSA-N", "smiles": "CS(=O)(=O)O.FC1=C(C=CC(=C1)F)C1(OC1)CN1N=CN=C1"}, {"compound_id": 3434872, "pref_name": "2'-O-METHYLLATIFOLIN", "inchikey": "AUGRADIKXWXROE-GFCCVEGCSA-N", "inchi": "InChI=1S/C18H20O4/c1-5-12(13-8-6-7-9-16(13)20-2)14-10-15(19)18(22-4)11-17(14)21-3/h5-12,19H,1H2,2-4H3/t12-/m1/s1", "smiles": "COc1cc(OC)c(cc1O)[C@H](C=C)c2ccccc2OC"}, {"compound_id": 3235807, "pref_name": "CICAPROST", "inchikey": "ARUGKOZUKWAXDS-SEWALLKFSA-N", "inchi": "InChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)/b16-9+/t15-,17-,18+,19-,20+,21+/m0/s1", "smiles": "CCC#CC[C@H](C)[C@H](O)C#C[C@H]1[C@H](O)C[C@@H]2CC(/C[C@H]12)=CCOCC(O)=O"}, {"compound_id": 3438091, "pref_name": "4-(2-CHLOROBENZOYL)-1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-1H-PYRAZOL-3(2H)-ONE", "inchikey": "CHGRMWPSMVCXHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13Cl3N2O3/c23-13-5-9-15(10-6-13)26-21(29)19(20(28)17-3-1-2-4-18(17)25)22(30)27(26)16-11-7-14(24)8-12-16/h1-12,29H", "smiles": "OC1=C(C(=O)c2ccccc2Cl)C(=O)N(N1c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3438881, "pref_name": "4-CHLORO-8-METHYL-1-(3,4-DIMETHOXYBENZYLIDENEAMINO)-[1,2,4]-TRIAZOLO[4,3-A]QUINOXALINE", "inchikey": "JFKPDNZSKYTZPN-UFFVCSGVSA-N", "inchi": "InChI=1S/C19H16ClN5O2/c1-11-4-6-13-14(8-11)25-18(17(20)22-13)23-24-19(25)21-10-12-5-7-15(26-2)16(9-12)27-3/h4-10H,1-3H3/b21-10+", "smiles": "COc1ccc(\\C=N\\c2nnc3c(Cl)nc4ccc(C)cc4n23)cc1OC"}, {"compound_id": 3457313, "pref_name": "5,4'-DIMETHOXY-3'-HYDROXYFLAVONE-7-BETA-D-RHAMNOPYRANOSIDE", "inchikey": "HYHROPULODHLJM-VBCUTCDNSA-N", "inchi": "InChI=1S/C23H26O10/c1-10-20(26)21(27)22(28)23(31-10)32-12-7-17(30-3)19-14(25)9-16(33-18(19)8-12)11-4-5-15(29-2)13(24)6-11/h4-8,10,16,20-24,26-28H,9H2,1-3H3/t10-,16+,20-,21+,22+,23+/m1/s1", "smiles": "COc1ccc(cc1O)[C@@H]2CC(=O)c3c(OC)cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc3O2"}, {"compound_id": 3445675, "pref_name": "O-ACETYLISORETULINE", "inchikey": "PTRWORWVJKGZCI-BFBXXLLNSA-N", "inchi": "InChI=1S/C23H28N2O3/c1-4-16-12-24-10-9-23-19-7-5-6-8-20(19)25(14(2)26)22(23)18(13-28-15(3)27)17(16)11-21(23)24/h4-8,17-18,21-22H,9-13H2,1-3H3/b16-4-/t17-,18+,21-,22-,23+/m0/s1", "smiles": "C\\C=C/1\\CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H](COC(=O)C)[C@@H]3N(C(=O)C)c5ccccc45"}, {"compound_id": 3249769, "pref_name": "17,21-DIHYDROXYPREGN-4-ENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "IASNEQDWRXBECK-IHKKISOYSA-N", "inchi": "InChI=1/C25H34O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-9-21-19-6-5-17-13-18(28)7-10-23(17,3)20(19)8-11-24(21,25)4/h13,19-21H,5-12,14H2,1-4H3", "smiles": "O=C(OCC(=O)C1(OC(=O)C)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)C"}, {"compound_id": 3449222, "pref_name": "PROPYL 3-(4-HYDROXYPHENYL)ACRYLATE", "inchikey": "AJOXHZKDNCMEKC-VMPITWQZSA-N", "inchi": "InChI=1S/C12H14O3/c1-2-9-15-12(14)8-5-10-3-6-11(13)7-4-10/h3-8,13H,2,9H2,1H3/b8-5+", "smiles": "CCCOC(=O)\\C=C\\c1ccc(O)cc1"}, {"compound_id": 3440380, "pref_name": "(2-CHLORO-4-ETHANESULFONYL-3-ETHOXY-PHENYL)-[2-(2,4-DICHLOROPHENYL)-3-HYDROXY-5-METHYL-3H-IMIDAZOL-4-YL]-METHANONE", "inchikey": "MLVYFPIJOJSTIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl3N2O5S/c1-4-31-20-16(32(29,30)5-2)9-8-14(17(20)24)19(27)18-11(3)25-21(26(18)28)13-7-6-12(22)10-15(13)23/h6-10,28H,4-5H2,1-3H3", "smiles": "CCOc1c(Cl)c(ccc1S(=O)(=O)CC)C(=O)c2c(C)nc(c3ccc(Cl)cc3Cl)n2O"}, {"compound_id": 3244074, "pref_name": "BUTYRAMIDE, 4-DIISOPROPYLAMINO-2,2-DIPHENYL-", "inchikey": "KNIVGGRCJWRCDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2O/c1-17(2)24(18(3)4)16-15-22(21(23)25,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18H,15-16H2,1-4H3,(H2,23,25)", "smiles": "CC(C)N(CCC(C(=O)N)(c1ccccc1)c1ccccc1)C(C)C"}, {"compound_id": 3243002, "pref_name": "1,2,3-PROPANETRIYL TRIS(3-OXODECANOATE)", "inchikey": "JMGZJVGBEHSEEW-UHFFFAOYSA-N", "inchi": "InChI=1/C33H56O9/c1-4-7-10-13-16-19-27(34)22-31(37)40-25-30(42-33(39)24-29(36)21-18-15-12-9-6-3)26-41-32(38)23-28(35)20-17-14-11-8-5-2/h30H,4-26H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CC(=O)CCCCCCC)COC(=O)CC(=O)CCCCCCC)CC(=O)CCCCCCC"}, {"compound_id": 3256611, "pref_name": "5-FORMYLFURFURYL ACETATE", "inchikey": "QAVITTVTXPZTSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,5H2,1H3", "smiles": "CC(=O)OCc1ccc(o1)C=O"}, {"compound_id": 3205131, "pref_name": "2-((3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPYL)AMINO)ETHANOL", "inchikey": "SATBRZBUHWPNPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22N2O/c1-9(2,8-11(3)4)7-10-5-6-12/h10,12H,5-8H2,1-4H3", "smiles": "CN(C)CC(C)(C)CNCCO"}, {"compound_id": 3445995, "pref_name": "N'-(3-BROMOBENZYLIDENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "BHEJFRIGAGWYDL-CIAFOILYSA-N", "inchi": "InChI=1S/C19H15BrN2O2/c20-16-8-3-5-14(11-16)12-21-22-19(23)13-24-18-10-4-7-15-6-1-2-9-17(15)18/h1-12H,13H2,(H,22,23)/b21-12+", "smiles": "Brc1cccc(\\C=N\\NC(=O)COc2cccc3ccccc23)c1"}, {"compound_id": 3456749, "pref_name": "1-(6-CHLORO-3,4-DIHYDRO-3-PHENYL-2-(1H-1,2,4-TRIAZOL-1-YL)-QUINAZOLIN-4-YL)PROPAN-2-ONE", "inchikey": "HPVRJLDUKVRZAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClN5O/c1-13(26)9-18-16-10-14(20)7-8-17(16)23-19(24-12-21-11-22-24)25(18)15-5-3-2-4-6-15/h2-8,10-12,18H,9H2,1H3", "smiles": "CC(=O)CC1N(C(=Nc2ccc(Cl)cc12)n3cncn3)c4ccccc4"}, {"compound_id": 3229435, "pref_name": "2-PHENETHYLISOQUINOLINIUM BROMIDE", "inchikey": "RGEPGGFMNXPUEU-UHFFFAOYSA-M", "inchi": "InChI=1/C17H16N.BrH/c1-2-6-15(7-3-1)10-12-18-13-11-16-8-4-5-9-17(16)14-18;/h1-9,11,13-14H,10,12H2;1H/q+1;/p-1", "smiles": "[Br-].C=1C=CC(=CC1)CC[N+]=2C=CC=3C=CC=CC3C2"}, {"compound_id": 3225726, "pref_name": "ETHYL (E)-4-DECENOATE", "inchikey": "AWNIQMQADACLCJ-CMDGGOBGSA-N", "inchi": "InChI=1/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3", "smiles": "CCCCCC=CCCC(=O)OCC"}, {"compound_id": 3242424, "pref_name": "SORBINICATE", "inchikey": "IMRLNFKFNFLWQF-IYKITFJXSA-N", "inchi": "InChI=1S/C42H32N6O12/c49-37(27-7-1-13-43-19-27)55-25-33(57-39(51)29-9-3-15-45-21-29)35(59-41(53)31-11-5-17-47-23-31)36(60-42(54)32-12-6-18-48-24-32)34(58-40(52)30-10-4-16-46-22-30)26-56-38(50)28-8-2-14-44-20-28/h1-24,33-36H,25-26H2/t33-,34+,35-,36-/m1/s1", "smiles": "[Cl-].O=C(OC[C@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c3cccnc3)[C@@H](COC(=O)c4cccnc4)OC(=O)c5cccnc5)c6cccnc6.[H+]"}, {"compound_id": 3204440, "pref_name": "FLUTIZENOL", "inchikey": "HDPDWVAJUZMKRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24F3N3OS2/c21-20(22,23)15-2-3-18-17(14-15)26(16-4-13-28-19(16)29-18)6-1-5-24-7-9-25(10-8-24)11-12-27/h2-4,13-14,27H,1,5-12H2", "smiles": "OCCN1CCN(CCCN2c3ccsc3Sc4ccc(cc24)C(F)(F)F)CC1"}, {"compound_id": 3219003, "pref_name": "FLA 63", "inchikey": "NXJOFTRBTBDSHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26N4S4/c1-15-5-3-7-17(11-9-15)13(19)21-22-14(20)18-8-4-6-16(2)10-12-18/h3-12H2,1-2H3", "smiles": "C[NH+]1CCCN(CC1)C(=S)SSC(=S)N1CCC[NH+](C)CC1"}, {"compound_id": 3435716, "pref_name": "2-(1-(2,4-DIHYDROXYPHENYL)-3-(4-(DIMETHYLAMINO)PHENYL)ALLYLIDENE)-N-(4-FLUOROPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "KGKDQOLJMJPKKP-VGTSSDOASA-N", "inchi": "InChI=1S/C24H23FN4O3/c1-29(2)19-10-3-16(4-11-19)5-14-22(21-13-12-20(30)15-23(21)31)27-28-24(32)26-18-8-6-17(25)7-9-18/h3-15,30-31H,1-2H3,(H2,26,28,32)/b14-5+,27-22+", "smiles": "CN(C)c1ccc(\\C=C\\C(=N/NC(=O)Nc2ccc(F)cc2)\\c3ccc(O)cc3O)cc1"}, {"compound_id": 3457189, "pref_name": "(E/Z)-3-(1-PHENYL-1-HEPTENYL)PYRIDINE", "inchikey": "AYFODBQZBISICO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N/c1-2-3-4-8-13-18(16-10-6-5-7-11-16)17-12-9-14-19-15-17/h5-7,9-15H,2-4,8H2,1H3", "smiles": "CCCCC\\C=C(/c1ccccc1)\\c2cccnc2"}, {"compound_id": 3219266, "pref_name": "3-FLUORO-4-NITROPHENOL", "inchikey": "CSSGKHVRDGATJL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4FNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H", "smiles": "O=[N+]([O-])C1=CC=C(O)C=C1F"}, {"compound_id": 3430967, "pref_name": "2,3-BIS(4-HYDROXYPHENYL)PENTANENITRILE", "inchikey": "MUSZSITXXJNLPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO2/c1-2-16(12-3-7-14(19)8-4-12)17(11-18)13-5-9-15(20)10-6-13/h3-10,16-17,19-20H,2H2,1H3", "smiles": "CCC(C(C#N)c1ccc(O)cc1)c2ccc(O)cc2"}, {"compound_id": 3225222, "pref_name": "DIISOPROPANOLAMINE", "inchikey": "LVTYICIALWPMFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3", "smiles": "CC(O)CNCC(C)O"}, {"compound_id": 3458871, "pref_name": "8-HYDROXY-4,4-PENTAMETHYLENE BENZOPYRANO[4,3-D](1,2,3)SELENADIAZOLE", "inchikey": "MWWNCBSZBBCSHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O2Se/c17-9-4-5-11-10(8-9)12-13(19-16-15-12)14(18-11)6-2-1-3-7-14/h4-5,8,17H,1-3,6-7H2", "smiles": "Oc1ccc2OC3(CCCCC3)C4=C(N=N[Se]4)c2c1"}, {"compound_id": 3229948, "pref_name": "SULFONAMIDES, C4-8-ALKANE, PERFLUORO, N-[3-(DIMETHYLOXIDOAMINO)PROPYL], POTASSIUM SALTS", "inchikey": "VMBUDJJJCUKMMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14F9N2O3S/c1-20(2,21)5-3-4-19-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h19,21H,3-5H2,1-2H3", "smiles": "C[N](C)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3430010, "pref_name": "N-(3-(2-(3-(5-BROMOPYRIDIN-2-YL)THIOUREIDO)ETHYL)-2,4-DIFLUOROBENZYL)ACETAMIDE ", "inchikey": "SXLRVUYLYFNPIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17BrF2N4OS/c1-10(25)22-8-11-2-4-14(19)13(16(11)20)6-7-21-17(26)24-15-5-3-12(18)9-23-15/h2-5,9H,6-8H2,1H3,(H,22,25)(H2,21,23,24,26)", "smiles": "CC(=O)NCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F"}, {"compound_id": 3226189, "pref_name": "4-METHYLPHENYL MESITYLENESULFONATE", "inchikey": "FWHYSYZWOFUAAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O3S/c1-11-5-7-15(8-6-11)19-20(17,18)16-13(3)9-12(2)10-14(16)4/h5-10H,1-4H3", "smiles": "Cc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1"}, {"compound_id": 3224414, "pref_name": "DICHLORO-7H-BENZ[DE]ANTHRACEN-7-ONE", "inchikey": "BTRQGGVLDWMVPD-UHFFFAOYSA-N", "inchi": "InChI=1/C17H8Cl2O/c18-13-8-9-4-3-7-12-14(9)15(16(13)19)10-5-1-2-6-11(10)17(12)20/h1-8H", "smiles": "O=C1C=2C=CC=CC2C=3C(Cl)=C(Cl)C=C4C=CC=C1C43"}, {"compound_id": 3252374, "pref_name": "N,N\u2032-BIS[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]UREA", "inchikey": "ABOVRDBEJDIBMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl2F6N2O/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26)", "smiles": "C1=CC(=C(C=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C(F)(F)F)Cl"}, {"compound_id": 3253751, "pref_name": "(3E)-1,3-PENTADIENE", "inchikey": "PMJHHCWVYXUKFD-SNAWJCMRSA-N", "inchi": "InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+", "smiles": "CC=CC=C"}, {"compound_id": 3442945, "pref_name": "ETHYL 3-((3AS,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-((S)-PYRROLIDINE-2-CARBOXAMIDO)PROPANOATE", "inchikey": "IJMHYLUDNWVNQH-INJIMESTSA-N", "inchi": "InChI=1S/C18H30N2O7/c1-5-24-12(21)9-11(20-16(22)10-7-6-8-19-10)13-14(23-4)15-17(25-13)27-18(2,3)26-15/h10-11,13-15,17,19H,5-9H2,1-4H3,(H,20,22)/t10-,11?,13?,14+,15-,17-/m0/s1", "smiles": "CCOC(=O)CC(NC(=O)[C@@H]1CCCN1)C2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC"}, {"compound_id": 3447086, "pref_name": "12-EPI-HAPALINDOLE J ISONITRILE", "inchikey": "SLUFHMQYBPOTFZ-XJRBWHPUSA-N", "inchi": "InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18-,19+,21+/m0/s1", "smiles": "C[C@]1(CC[C@H]2[C@@H]([C@H]1[N+]#[C-])c3c[nH]c4cccc(c34)C2(C)C)C=C"}, {"compound_id": 3434765, "pref_name": "(13AR,14S)-N-BUTYL-3,6,7-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-AMINE", "inchikey": "LBCUMVZQBBHDTJ-YIXXDRMTSA-N", "inchi": "InChI=1S/C27H34N2O3/c1-5-6-11-28-27-23-8-7-12-29(23)16-22-21-15-25(32-4)24(31-3)14-20(21)19-13-17(30-2)9-10-18(19)26(22)27/h9-10,13-15,23,27-28H,5-8,11-12,16H2,1-4H3/t23-,27-/m1/s1", "smiles": "CCCCN[C@@H]1[C@H]2CCCN2Cc3c1c4ccc(OC)cc4c5cc(OC)c(OC)cc35"}, {"compound_id": 3241177, "pref_name": "N-BUTYL-M-TOLUIDINE", "inchikey": "UUSGZWZUYJHBJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-3-4-8-12-11-7-5-6-10(2)9-11/h5-7,9,12H,3-4,8H2,1-2H3", "smiles": "CCCCNc1cccc(C)c1"}, {"compound_id": 3446748, "pref_name": "(2S,2'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-(4-METHOXYPHENYL)THIAZOLIDIN-4-ONE)", "inchikey": "NGPDOJWNFHOUOH-HEVIKAOCSA-N", "inchi": "InChI=1S/C34H32N2O4S2/c1-39-29-17-9-25(10-18-29)33-35(31(37)21-41-33)27-13-5-23(6-14-27)3-4-24-7-15-28(16-8-24)36-32(38)22-42-34(36)26-11-19-30(40-2)20-12-26/h5-20,33-34H,3-4,21-22H2,1-2H3/t33-,34-/m0/s1", "smiles": "COc1ccc(cc1)[C@@H]2SCC(=O)N2c3ccc(CCc4ccc(cc4)N5[C@@H](SCC5=O)c6ccc(OC)cc6)cc3"}, {"compound_id": 3262141, "pref_name": "HEXACOSYL 5-OXO-L-PROLINATE", "inchikey": "ICAHUYHJMWQWCZ-LJAQVGFWSA-N", "inchi": "InChI=1S/C31H59NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-35-31(34)29-26-27-30(33)32-29/h29H,2-28H2,1H3,(H,32,33)/t29-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1"}, {"compound_id": 3235343, "pref_name": "METHYL (3\u00df,16\u00df,17A,18\u00df,20A)-18-HYDROXY-11,17-DIMETHOXYYOHIMBAN-16-CARBOXYLATE", "inchikey": "MDJQWFFIUHUJSB-UQVJXISSSA-N", "inchi": "InChI=1/C23H30N2O5/c1-28-13-4-5-14-15-6-7-25-11-12-8-19(26)22(29-2)20(23(27)30-3)16(12)10-18(25)21(15)24-17(14)9-13/h4-5,9,12,16,18-20,22,24,26H,6-8,10-11H2,1-3H3", "smiles": "O=C(OC)C1C(OC)C(O)CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC12"}, {"compound_id": 3450379, "pref_name": "3-(2-CHLOROPYRIDIN-4-YL)-3-(3,4-DIMETHYLPHENYL)-N-(4-HYDROXYPHENETHYL)ACRYLAMIDE", "inchikey": "FNDRUYAUJOLSCN-JCMHNJIXSA-N", "inchi": "InChI=1S/C24H23ClN2O2/c1-16-3-6-19(13-17(16)2)22(20-10-12-26-23(25)14-20)15-24(29)27-11-9-18-4-7-21(28)8-5-18/h3-8,10,12-15,28H,9,11H2,1-2H3,(H,27,29)/b22-15-", "smiles": "Cc1ccc(cc1C)\\C(=C\\C(=O)NCCc2ccc(O)cc2)\\c3ccnc(Cl)c3"}, {"compound_id": 3228808, "pref_name": "1-PROPANAMINE, 3-(METHYLTHIO)-", "inchikey": "KKYSBGWCYXYOHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3", "smiles": "CSCCC[NH3+]"}, {"compound_id": 3251549, "pref_name": "3-PYRIDINECARBONITRILE", "inchikey": "GZPHSAQLYPIAIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H", "smiles": "N#Cc1cccnc1"}, {"compound_id": 3228668, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)-3-HYDROXY-4-[(2-METHOXY-4-NITROPHENYL)AZO]-", "inchikey": "HECMZBWRWWVBJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N6O6/c1-37-21-12-15(31(35)36)7-9-19(21)29-30-22-16-5-3-2-4-13(16)10-17(23(22)32)24(33)26-14-6-8-18-20(11-14)28-25(34)27-18/h2-12,29H,1H3,(H,26,33)(H2,27,28,34)/b30-22-", "smiles": "COc1c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)Nc2cc3c([nH]c(=O)[nH]3)cc2)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3221601, "pref_name": "5-AMINOQUINOLINE", "inchikey": "XMIAFAKRAAMSGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2", "smiles": "Nc1cccc2ncccc12"}, {"compound_id": 3449168, "pref_name": "1-ALLYL-3-METHOXY-2-PROPOXYBENZENE", "inchikey": "MQFDLMABISBAGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-4-7-11-8-6-9-12(14-3)13(11)15-10-5-2/h4,6,8-9H,1,5,7,10H2,2-3H3", "smiles": "CCCOc1c(CC=C)cccc1OC"}, {"compound_id": 3235986, "pref_name": "C.I. PIGMENT YELLOW 74", "inchikey": "ZTISORAUJJGACZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-9-8-12(22(25)26)10-16(14)28-3/h4-10,17H,1-3H3,(H,19,24)", "smiles": "COc1ccccc1NC(=O)C(N=Nc1ccc(cc1OC)[N+]([O-])=O)C(C)=O"}, {"compound_id": 3201539, "pref_name": "ZINC, BIS(2,4-PENTANEDIONATO)-", "inchikey": "NHXVNEDMKGDNPR-UHFFFAOYSA-N", "inchi": "InChI=1S/2C5H7O2.Zn/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2", "smiles": "[Zn++].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O"}, {"compound_id": 3201508, "pref_name": "DIMETHYLPIPERAZINE", "inchikey": "ARHYWWAJZDAYDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14N2/c1-6-5-7-3-4-8(6)2/h6-7H,3-5H2,1-2H3", "smiles": "N1CCN(C)C(C)C1"}, {"compound_id": 3221977, "pref_name": "2-BROMOETHYL METHACRYLATE", "inchikey": "AOUSBQVEVZBMNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9BrO2/c1-5(2)6(8)9-4-3-7/h1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCCBr"}, {"compound_id": 3452673, "pref_name": "(E)-N-(2-HYDROXYETHYL)-N-{4-[3-(3-OXO-1HPYRROLO[3,4-B]QUINOLIN-2(3H)-YL)PROP-1-ENYL]PHENYL}ACETAMIDE", "inchikey": "JEADBADDQPRRMF-ONEGZZNKSA-N", "inchi": "InChI=1S/C24H23N3O3/c28-13-11-25-22(29)14-18-9-7-17(8-10-18)4-3-12-27-16-20-15-19-5-1-2-6-21(19)26-23(20)24(27)30/h1-10,15,28H,11-14,16H2,(H,25,29)/b4-3+", "smiles": "OCCNC(=O)Cc1ccc(\\C=C\\CN2Cc3cc4ccccc4nc3C2=O)cc1"}, {"compound_id": 3220892, "pref_name": "2,5-CYCLOHEXADIEN-1-ONE, 4-(3,5-DIMETHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)-2,6-DIMETHYL-", "inchikey": "QDRFIDSUGRGGAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,1-4H3", "smiles": "CC1=CC(=C2C=C(C)C(=O)C(=C2)C)C=C(C1=O)C"}, {"compound_id": 3437591, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(7-PROPOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "KBFKVYVKGVMQFS-OPIJFSDVSA-N", "inchi": "InChI=1S/C23H29N5O5/c1-2-8-32-14-7-6-13-4-3-5-16(15(13)9-14)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(10-29)33-23/h6-7,9,11-12,16-17,19-20,23,29-31H,2-5,8,10H2,1H3,(H,24,25,27)/t16?,17-,19-,20-,23-/m1/s1", "smiles": "CCCOc1ccc2CCCC(Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c2c1"}, {"compound_id": 3257241, "pref_name": "(3,4-DICHLOROPHENYL)ACETONITRILE", "inchikey": "QWZNCAFWRZZJMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2", "smiles": "Clc1c(Cl)cc(CC#N)cc1"}, {"compound_id": 3218012, "pref_name": "1-METHYLBUTYL DIHYDROGEN PHOSPHATE", "inchikey": "NCVVTDLFKVYDRI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13O4P/c1-3-4-5(2)9-10(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8)", "smiles": "O=P(O)(O)OC(C)CCC"}, {"compound_id": 3208026, "pref_name": "(2E,6E)-NONA-2,6-DIENYL ETHANOATE.", "inchikey": "UHONGPVFPQQOSO-KQWYESAVSA-N", "inchi": "InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,8-9H,3,6-7,10H2,1-2H3/b5-4+,9-8+", "smiles": "CC/C=C/CCC=CCOC(C)=O"}, {"compound_id": 3453131, "pref_name": "2-BROMO-5-METHOXY-N-[2-(6-METHOXY-1-NAPHTHYL)-4-OXO-1,3-THIAZOLIDIN-3-YL]BENZAMIDE", "inchikey": "QVGMPXHQKMJSJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19BrN2O4S/c1-28-14-6-8-16-13(10-14)4-3-5-17(16)22-25(20(26)12-30-22)24-21(27)18-11-15(29-2)7-9-19(18)23/h3-11,22H,12H2,1-2H3,(H,24,27)", "smiles": "COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)c3cccc4cc(OC)ccc34"}, {"compound_id": 3228452, "pref_name": "2,3-DIBROMOBUTYRIC ACID", "inchikey": "HESQKTULJLBDRF-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6Br2O2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8)", "smiles": "O=C(O)C(Br)C(Br)C"}, {"compound_id": 3222862, "pref_name": "TETRADECA-1,3-DIENE", "inchikey": "LRIUTQPZISVIHK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3,5,7H,1,4,6,8-14H2,2H3", "smiles": "C=CC=CCCCCCCCCCC"}, {"compound_id": 3196691, "pref_name": "EUROPIUM, TRIS[4,4,4-TRIFLUORO-1-(2-THIENYL)-1,3-BUTANEDIONATO]-", "inchikey": "JIYALKNSIOHINA-UHFFFAOYSA-N", "inchi": "InChI=1S/3C8H4F3O2S.Eu/c3*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h3*1-4H;/q3*-1;+3", "smiles": "[Eu+3].FC(F)(F)C(=O)[CH-]C(=O)C1=CC=CS1.FC(F)(F)C(=O)[CH-]C(=O)C1=CC=CS1.FC(F)(F)C(=O)[CH-]C(=O)C1=CC=CS1"}, {"compound_id": 3456244, "pref_name": "2-AMINO-6,8-DIBROMO-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "JGHBNLWCZJLOKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Br2N2O3/c11-3-1-4-7(15)6(9(13)16)10(14)17-8(4)5(12)2-3/h1-2H,14H2,(H2,13,16)", "smiles": "NC(=O)C1=C(N)Oc2c(Br)cc(Br)cc2C1=O"}, {"compound_id": 3249732, "pref_name": "PRODOLIC ACID", "inchikey": "IZGMROSLQHXRDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO3/c1-2-8-16(10-14(18)19)15-12(7-9-20-16)11-5-3-4-6-13(11)17-15/h3-6,17H,2,7-10H2,1H3,(H,18,19)", "smiles": "CCCC1(CC(O)=O)OCCc2c1[nH]c3ccccc23"}, {"compound_id": 3429449, "pref_name": "2-(4,9-DIOXO-2,3,4,9-TETRAHYDRONAPHTHO[2,3-B]FURAN-2-YL)PROPAN-2-YL NITRATE ", "inchikey": "XSDSYJPLPOKHMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO6/c1-15(2,22-16(19)20)11-7-10-12(17)8-5-3-4-6-9(8)13(18)14(10)21-11/h3-6,11H,7H2,1-2H3", "smiles": "CC(C)(O[N+](=O)[O-])C1CC2=C(O1)C(=O)c3ccccc3C2=O"}, {"compound_id": 3453440, "pref_name": "N-DECYLCINNAMAMIDE", "inchikey": "CZAQJGUJKDDKTN-FOCLMDBBSA-N", "inchi": "InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-12-17-20-19(21)16-15-18-13-10-9-11-14-18/h9-11,13-16H,2-8,12,17H2,1H3,(H,20,21)/b16-15+", "smiles": "CCCCCCCCCCNC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3459055, "pref_name": "3-(4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENEAMINO)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "ZAILBPQLOQSBAI-ZZEZOPTASA-N", "inchi": "InChI=1S/C18H14N4O2S/c1-12-19-15-10-6-5-9-14(15)17(24)22(12)20-18-21(16(23)11-25-18)13-7-3-2-4-8-13/h2-10H,11H2,1H3/b20-18-", "smiles": "CC1=Nc2ccccc2C(=O)N1\\N=C\\3/SCC(=O)N3c4ccccc4"}, {"compound_id": 3219747, "pref_name": "N-((4-(ACETYLAMINO)PHENYL)SULPHONYL)ACETAMIDE", "inchikey": "YTJJPFRVBNFIBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4S/c1-7(13)11-9-3-5-10(6-4-9)17(15,16)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)C"}, {"compound_id": 3261700, "pref_name": "2,2-BIS(1-METHYLETHYL)-1,3-DIOXOLANE-4-METHANOL", "inchikey": "HHFOOWPWAXNJNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c1-7(2)10(8(3)4)12-6-9(5-11)13-10/h7-9,11H,5-6H2,1-4H3", "smiles": "CC(C)C1(OCC(CO)O1)C(C)C"}, {"compound_id": 3232524, "pref_name": "4-(2,4-DICHLORO-5-METHOXYANILINO)-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE", "inchikey": "UBPYILGKFZZVDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)", "smiles": "COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl"}, {"compound_id": 3254525, "pref_name": "STRYCHNINE", "inchikey": "QMGVPVSNSZLJIA-FVWCLLPLSA-N", "inchi": "InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1", "smiles": "O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c1ccccc61"}, {"compound_id": 2125730, "pref_name": "ALEGLITAZAR", "inchikey": "DAYKLWSKQJBGCS-NRFANRHFSA-N", "inchi": "InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1", "smiles": "CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O"}, {"compound_id": 3214635, "pref_name": "N-(TRIPHENYLPHOSPHORANYLIDENE)-M-TOLUIDINE", "inchikey": "APAFUCDSCJBJKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22NP/c1-21-12-11-13-22(20-21)26-27(23-14-5-2-6-15-23,24-16-7-3-8-17-24)25-18-9-4-10-19-25/h2-20H,1H3", "smiles": "Cc1cc(ccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3215338, "pref_name": "TRIBUTYL(METHACRYLOYLOXY)STANNANE", "inchikey": "LPUCKLOWOWADAC-UHFFFAOYSA-M", "inchi": "InChI=1/C4H6O2.3C4H9.Sn/c1-3(2)4(5)6;3*1-3-4-2;/h1H2,2H3,(H,5,6);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC16H32O2Sn/c1-6-9-12-19(13-10-7-2,14-11-8-3)18-16(17)15(4)5/h4,6-14H2,1-3,5H3", "smiles": "O=C(O[Sn](CCCC)(CCCC)CCCC)C(=C)C"}, {"compound_id": 3208586, "pref_name": "AMINES, TALLOW, 5+2 EO (R=H)", "inchikey": "AEJQRXKSNLRAGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H31NO7/c16-3-7-18-5-1-15-2-6-19-9-11-21-13-14-22-12-10-20-8-4-17/h15-17H,1-14H2", "smiles": "OCCOCCNCCOCCOCCOCCOCCO"}, {"compound_id": 3230176, "pref_name": "1,10-DECANEDIAMINE", "inchikey": "YQLZOAVZWJBZSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-12H2", "smiles": "NCCCCCCCCCCN"}, {"compound_id": 3204348, "pref_name": "TAMOXIFEN N-GLUCURONIDE", "inchikey": "UKFQQYJAYUAYES-VJGYKHGHSA-O", "inchi": "InChI=1S/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/b26-25-/t27-,28-,29+,30-,31?/m0/s1", "smiles": "CC/C(=C(c1ccccc1)/c1ccc(cc1)OCC[N+](C)(C)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)/c1ccccc1"}, {"compound_id": 3453632, "pref_name": "S-SEC-BUTYL O-ETHYL THIAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "NPTAIRDUXNOVSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20NO2PS2/c1-4-9(3)15-13(11,12-5-2)10-6-7-14-8-10/h9H,4-8H2,1-3H3", "smiles": "CCOP(=O)(SC(C)CC)N1CCSC1"}, {"compound_id": 3444858, "pref_name": "4-(4-(HEXYLOXY)PHENYL)-3-PHENETHYL-4H-1,2,4-TRIAZOLE", "inchikey": "KQLYLXPJNWYEHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N3O/c1-2-3-4-8-17-26-21-14-12-20(13-15-21)25-18-23-24-22(25)16-11-19-9-6-5-7-10-19/h5-7,9-10,12-15,18H,2-4,8,11,16-17H2,1H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2CCc3ccccc3"}, {"compound_id": 2321781, "pref_name": "THREONINE", "inchikey": "AYFVYJQAPQTCCC-GBXIJSLDSA-N", "inchi": "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1", "smiles": "C[C@@H](O)[C@H](N)C(=O)O"}, {"compound_id": 3456233, "pref_name": "2-NITROPHENYL DIMETHYLCARBAMATE", "inchikey": "YGFKASVNJRLCHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O4/c1-10(2)9(12)15-8-6-4-3-5-7(8)11(13)14/h3-6H,1-2H3", "smiles": "CN(C)C(=O)Oc1ccccc1[N+](=O)[O-]"}, {"compound_id": 3244752, "pref_name": "5-AMINO-2-NITROBENZOIC ACID", "inchikey": "KZZWQCKYLNIOBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,8H2,(H,10,11)", "smiles": "Nc1cc(C(=O)O)c(cc1)[N+](=O)[O-]"}, {"compound_id": 3448318, "pref_name": "6,7-DIBROMO-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "RFEIMJCTJFDSLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H4Br2N2O2/c12-6-7(13)10(16)11(17)9-8(6)14-5-3-1-2-4-15(5)9/h1-4H", "smiles": "BrC1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3449937, "pref_name": "N-ISOPROPYL-1-METHYL-3-METHYLSULFONYLOXYPYRAZOLE-4-CARBOXAMIDE", "inchikey": "VZUCPMPVNXRBSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3O4S/c1-6(2)10-8(13)7-5-12(3)11-9(7)16-17(4,14)15/h5-6H,1-4H3,(H,10,13)", "smiles": "CC(C)NC(=O)c1cn(C)nc1OS(=O)(=O)C"}, {"compound_id": 3221409, "pref_name": "CIGUATOXIN 2", "inchikey": "RWSYPPRKMNWNII-VYQNUHOXSA-N", "inchi": "InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6-,15-14+/t29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60+/m1/s1", "smiles": "[H]C(=C([H])[C@]1([H])O[C@@]2([H])[C@]([H])(CC=C1)O[C@]1([H])C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@]([H])(O)[C@]7(C)O[C@]8([H])C[C@]([H])(C)C[C@]9([H])O[C@@]%10([H])[C@]([H])(C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])CC([H])=C([H])C[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]2([H])O)O[C@]1([H])[C@@]([H])(C)[C@]([H])(C)[C@]2(CCCO2)O[C@@]1([H])[C@@]([H])(O)[C@]%10([H])C)[C@]([H])(O)CO;C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@@]5(O4)CCCO5)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C/C[C@@H]9[C@@H](O8)C=C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC=C[C@@H](O3)/C=C/[C@@H](CO)O)O)O)(O[C@@H]6C1)C"}, {"compound_id": 3432939, "pref_name": "FLUTRIAFOL", "inchikey": "JWUCHKBSVLQQCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2", "smiles": "OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F"}, {"compound_id": 3210188, "pref_name": "[2,2,2-NITRILOTRI(ETHANOL)-N,O,O,O]PHENYLMERCURY LACTATE", "inchikey": "KHPVKUFFEDXLIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO3.C6H5.Hg/c8-4-1-7(2-5-9)3-6-10;1-2-4-6-5-3-1;/h8-10H,1-6H2;1-5H;/q;;+1", "smiles": "CC(O)C([O-])=O.OCCN(|[Hg+]c1ccccc1)(CCO)CCO"}, {"compound_id": 3234555, "pref_name": "N-METHYLTRIMETHYLENETHIOUREA", "inchikey": "KWRGMBARTDLYSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2S/c1-7-4-2-3-6-5(7)8/h2-4H2,1H3,(H,6,8)", "smiles": "CN1CCCNC1=S"}, {"compound_id": 3223225, "pref_name": "DIMETHOXANATE", "inchikey": "OOVJCSPCMCAXEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3", "smiles": "CN(C)CCOCCOC(=O)N1c2ccccc2Sc2ccccc12"}, {"compound_id": 3231398, "pref_name": "MECLINERTANT", "inchikey": "DYLJVOXRWLXDIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)", "smiles": "COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12"}, {"compound_id": 3447164, "pref_name": "RS-TRANS-4-CHLORO-N-(4-CHLOROBENZYL)-N-ISOPENTYLPENT-2-ENAMIDE ", "inchikey": "ZGSFOGNRYGZQME-RUDMXATFSA-N", "inchi": "InChI=1S/C17H23Cl2NO/c1-13(2)10-11-20(17(21)9-4-14(3)18)12-15-5-7-16(19)8-6-15/h4-9,13-14H,10-12H2,1-3H3/b9-4+", "smiles": "CC(C)CCN(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3258879, "pref_name": "1-CHLORO-4-[3-CHLORO-1-(1-METHYLETHOXY)PROPYL]BENZENE", "inchikey": "KBQWSWLWXZTIKB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16Cl2O/c1-9(2)15-12(7-8-13)10-3-5-11(14)6-4-10/h3-6,9,12H,7-8H2,1-2H3", "smiles": "ClC1=CC=C(C=C1)C(OC(C)C)CCCl"}, {"compound_id": 2123481, "pref_name": "CLADRIBINE", "inchikey": "PTOAARAWEBMLNO-KVQBGUIXSA-N", "inchi": "InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1", "smiles": "Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1"}, {"compound_id": 3452766, "pref_name": "2-(2-((R)-1-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YLTHIO)-1-OXOPROPAN-2-YLAMINO)-2-OXOETHYLTHIO)ACETIC ACID", "inchikey": "OUXKIRZTPKYOEG-JKSUJKDBSA-N", "inchi": "InChI=1S/C22H25NO4S2/c1-15(29-22(27)16(2)23-20(24)13-28-14-21(25)26)12-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,15-16H,12-14H2,1-2H3,(H,23,24)(H,25,26)/t15-,16+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)CSCC(=O)O"}, {"compound_id": 3261209, "pref_name": "CEDR-8-EN-15-YL ACETATE", "inchikey": "AICQDCHSUWFHCC-ZUFFMMDNSA-N", "inchi": "InChI=1S/C17H26O2/c1-11-5-6-15-16(3,4)14-9-17(11,15)8-7-13(14)10-19-12(2)18/h7,11,14-15H,5-6,8-10H2,1-4H3/t11-,14+,15+,17+/m1/s1", "smiles": "C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC=C3COC(C)=O"}, {"compound_id": 3433243, "pref_name": "BIFENTHRIN", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "inchi": "InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1", "smiles": "Cc1c(COC(=O)[C@@H]2[C@H](\\C=C(/Cl)\\C(F)(F)F)C2(C)C)cccc1c3ccccc3"}, {"compound_id": 3211161, "pref_name": "2-AMINO-3-CHLOROANTHRAQUINONE", "inchikey": "VMOJFUJVEWWUAV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H8ClNO2/c15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,16H2", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=CC(N)=C(Cl)C=C13"}, {"compound_id": 3200928, "pref_name": "2-[[2-AMINO-6-[[4-[[4-[(3-CARBOXY-4-HYDROXYPHENYL)AZO]-7-SULPHO-1-NAPHTHYL]AZO]-2,5-DIMETHOXYPHENYL]AZO]-5-HYDROXY-7-SULPHO-1-NAPHTHYL]AZO]-5-NITROBENZOIC ACID", "inchikey": "OZZMOSWNWQDAOA-UHFFFAOYSA-N", "inchi": "InChI=1/C42H30N10O16S2/c1-67-35-18-33(49-51-39-37(70(64,65)66)16-25-23(40(39)54)7-8-28(43)38(25)50-47-31-9-4-20(52(59)60)14-26(31)41(55)56)36(68-2)17-32(35)48-46-30-11-10-29(22-6-5-21(15-24(22)30)69(61,62)63)45-44-19-3-12-34(53)27(13-19)42(57)58/h3-18,53-54H,43H2,1-2H3,(H,55,56)(H,57,58)(H,61,62,63)(H,64,65,66)", "smiles": "COc7cc(N=Nc3ccc(N=Nc1cc(C(O)=O)c(O)cc1)c2ccc(cc23)S(O)(=O)=O)c(cc7N=Nc6c(cc5c(N=Nc4ccc(cc4C(O)=O)[N+]([O-])=O)c(N)ccc5c6O)S(O)(=O)=O)OC"}, {"compound_id": 3122971, "pref_name": "IPN-60090", "inchikey": "GEHZIZWHNLQFAS-OAHLLOKOSA-N", "inchi": "InChI=1S/C24H27F3N8O3/c1-14-7-18(38-19-10-24(26,27)11-19)8-17(29-14)9-22(36)30-21-6-5-16(31-33-21)4-3-15(25)12-35-13-20(32-34-35)23(37)28-2/h5-8,13,15,19H,3-4,9-12H2,1-2H3,(H,28,37)(H,30,33,36)/t15-/m1/s1", "smiles": "CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1"}, {"compound_id": 3241600, "pref_name": "ACETIC ACID, 2,2'-DITHIOBIS-", "inchikey": "DLLMHEDYJQACRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)", "smiles": "OC(=O)CSSCC(O)=O"}, {"compound_id": 3457814, "pref_name": "2-(4-OXOPENTAN-2-YLIDENE)-N-P-TOLYLHYDRAZINECARBOXAMIDE", "inchikey": "YIMQHHYBCVZARZ-XNTDXEJSSA-N", "inchi": "InChI=1S/C13H17N3O2/c1-9-4-6-12(7-5-9)14-13(18)16-15-10(2)8-11(3)17/h4-7H,8H2,1-3H3,(H2,14,16,18)/b15-10+", "smiles": "CC(=O)C\\C(=N\\NC(=O)Nc1ccc(C)cc1)\\C"}, {"compound_id": 3244010, "pref_name": "4-METHOXYISOPHTHALOYL DICHLORIDE", "inchikey": "FKPCRVTXBLUQBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl2O3/c1-14-7-3-2-5(8(10)12)4-6(7)9(11)13/h2-4H,1H3", "smiles": "COc1c(cc(cc1)C(=O)Cl)C(=O)Cl"}, {"compound_id": 3201827, "pref_name": "(S)-2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID", "inchikey": "ONFOSYPQQXJWGS-BYPYZUCNSA-N", "inchi": "InChI=1/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)", "smiles": "CSCC[C@H](O)C(=O)O"}, {"compound_id": 2128319, "pref_name": "TACEDINALINE", "inchikey": "VAZAPHZUAVEOMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)", "smiles": "CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1"}, {"compound_id": 3230213, "pref_name": "PRENYL HEXANOATE", "inchikey": "MUVXQQVJNUBWPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h8H,4-7,9H2,1-3H3", "smiles": "CCCCCC(=O)OCC=C(C)C"}, {"compound_id": 3212357, "pref_name": "2-[2-(3,4-DIHYDRO-6-METHOXY-1(2H)-NAPHTHYLIDENE)ETHYL]-2-ETHYLCYCLOPENTANE-1,3-DIONE", "inchikey": "OMXFYKCGCDGYNC-KAMYIIQDSA-N", "inchi": "InChI=1S/C20H24O3/c1-3-20(18(1S/C20H24O3/c1-3-20(18(21)9-10-19(20)22)12-11-14-5-4-6-15-13-16(23-2)7-8-17(14)15/h7-8,11,13H,3-6,9-10,12H2,1-2H3/b14-11-", "smiles": "CCC1(C(=O)CCC1=O)C/C=C\\2/CCCC3=C2C=CC(=C3)OC"}, {"compound_id": 3429897, "pref_name": "METHYL 3-((4-BROMO-2-((2-CARBAMIMIDOYLHYDRAZONO)METHYL)PHENOXY)METHYL)BENZOATE ", "inchikey": "UFSDZOOUKAFROJ-ZVBGSRNCSA-N", "inchi": "InChI=1S/C17H17BrN4O3/c1-24-16(23)12-4-2-3-11(7-12)10-25-15-6-5-14(18)8-13(15)9-21-22-17(19)20/h2-9H,10H2,1H3,(H4,19,20,22)/b21-9+", "smiles": "COC(=O)c1cccc(COc2ccc(Br)cc2\\C=N\\NC(=N)N)c1"}, {"compound_id": 3200787, "pref_name": "1-METHYLCYCLOPENTANOL", "inchikey": "CAKWRXVKWGUISE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-6(7)4-2-3-5-6/h7H,2-5H2,1H3", "smiles": "CC1(O)CCCC1"}, {"compound_id": 3243591, "pref_name": "1,2,4,5-TETRABROMO-3,6-BIS((PENTABROMOPHENOXY)METHYL)BENZENE", "inchikey": "COCIGRUDDLZNTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H4Br14O2/c21-5-3(1-35-19-15(31)11(27)9(25)12(28)16(19)32)6(22)8(24)4(7(5)23)2-36-20-17(33)13(29)10(26)14(30)18(20)34/h1-2H2", "smiles": "Brc1c(Br)c(Br)c(OCc2c(Br)c(Br)c(COc3c(Br)c(Br)c(Br)c(Br)c3Br)c(Br)c2Br)c(Br)c1Br"}, {"compound_id": 3236346, "pref_name": "TETRACHLOROHEXAFLUOROBUTANE", "inchikey": "KHFGPBNEILANTD-UHFFFAOYSA-N", "inchi": "InChI=1/C4Cl4F6/c5-1(9,3(6,7)8)2(10,11)4(12,13)14", "smiles": "FC(F)(F)C(F)(F)C(F)(Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3440349, "pref_name": "DICHLORBENZURON", "inchikey": "BTYQXKURSPAXLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl3N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)", "smiles": "Clc1ccc(NC(=O)NC(=O)c2c(Cl)cccc2Cl)cc1"}, {"compound_id": 3194427, "pref_name": "THIAZOSULFONE", "inchikey": "KVEZIRCKNOTGKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O2S2/c10-6-1-3-7(4-2-6)16(13,14)8-5-12-9(11)15-8/h1-5H,10H2,(H2,11,12)", "smiles": "Nc1ccc(cc1)[S](=O)(=O)c2sc(N)nc2"}, {"compound_id": 3259387, "pref_name": "9-BUTYL-9H-CARBAZOLE", "inchikey": "SQFONLULGFXJAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N/c1-2-3-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11H,2-3,12H2,1H3", "smiles": "CCCCn1c2c(cccc2)c2c1cccc2"}, {"compound_id": 3441793, "pref_name": "2-(METHYLSULFONYL)-5-(2,3,4-TRIFLUOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "DLXJWGPGCHWLQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5F3N2O3S/c1-18(15,16)9-14-13-8(17-9)4-2-3-5(10)7(12)6(4)11/h2-3H,1H3", "smiles": "CS(=O)(=O)c1oc(nn1)c2ccc(F)c(F)c2F"}, {"compound_id": 3236765, "pref_name": "6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDRO-4H-1,3,5-THIADIAZIN-4-ONE", "inchikey": "LRIJHTTZIWLUKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2OS3/c12-7-10-8(13)15-9(11-7)14-6-4-2-1-3-5-6/h1-5H,(H,10,12,13)", "smiles": "O=c1[nH]c(=S)sc(Sc2ccccc2)n1"}, {"compound_id": 3436399, "pref_name": "(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(4-CARBOXYBUTANOYLOXY)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID", "inchikey": "OHRNBBURUKFASD-RTKWQOCYSA-N", "inchi": "InChI=1S/C35H56O6/c1-21(2)22-13-18-35(30(39)40)20-19-33(6)23(29(22)35)11-12-25-32(5)16-15-26(41-28(38)10-8-9-27(36)37)31(3,4)24(32)14-17-34(25,33)7/h21-26,29H,8-20H2,1-7H3,(H,36,37)(H,39,40)/t22-,23+,24-,25+,26-,29+,32-,33+,34+,35-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O"}, {"compound_id": 3457950, "pref_name": "5-[3-(1-NAPHTHYL)-1-PHENYL-1H-PYRAZOL-4-YL]-2HTETRAZOLE", "inchikey": "CHGXAZPUAYTTPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N6/c1-2-9-15(10-3-1)26-13-18(20-21-24-25-22-20)19(23-26)17-12-6-8-14-7-4-5-11-16(14)17/h1-13H,(H,21,22,24,25)", "smiles": "c1ccc(cc1)n2cc(c3nn[nH]n3)c(n2)c4cccc5ccccc45"}, {"compound_id": 3460810, "pref_name": "4-CARBOXY-2-PHENYL-(2-(4-PHENYLTHIAZOL-2(5H)-YLIDENE)HYDRAZONO)ETHYL-2-P-TOLYLQUINOLINIUMIODIDE", "inchikey": "PPVKCKJNWYHGJB-XRZNTUJQSA-N", "inchi": "InChI=1S/C34H26N4O2S.HI/c1-23-16-18-25(19-17-23)30-22-41-34(35-30)37-36-29(24-10-4-2-5-11-24)21-38-31-15-9-8-14-27(31)28(33(39)40)20-32(38)26-12-6-3-7-13-26;/h2-20H,21-22H2,1H3;1H/b36-29-,37-34-;", "smiles": "[I-].Cc1ccc(cc1)C2=N\\C(=N\\N=C(\\C[n+]3c(cc(C(=O)O)c4ccccc34)c5ccccc5)/c6ccccc6)\\SC2"}, {"compound_id": 3442643, "pref_name": "1-METHYL-2,5-DIOXO-4-PHENYL-1,2,3,4,5,7,8,9-OCTAHYDRO[1,4]DIAZEPINO[5,6-B]PYRROLIZINE-10-CARBONITRILE", "inchikey": "GGVWECHGQDAXKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O2/c1-20-15(23)11-22(12-6-3-2-4-7-12)18(24)17-16(20)13(10-19)14-8-5-9-21(14)17/h2-4,6-7H,5,8-9,11H2,1H3", "smiles": "CN1C(=O)CN(C(=O)c2c1c(C#N)c3CCCn23)c4ccccc4"}, {"compound_id": 3207989, "pref_name": "1-(1-CYCLOHEXEN-1-YL)-5,5-DIETHYLBARBITURIC ACID", "inchikey": "JFISKEILZAUDSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h8H,3-7,9H2,1-2H3,(H,15,17,19)", "smiles": "CCC1(CC)C(=O)NC(=O)N(C2=CCCCC2)C1=O"}, {"compound_id": 3196230, "pref_name": "6,13-DIHYDRODIBENZO(B,I)PHENAZINE", "inchikey": "WEZBHKGNUIINBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2/c1-2-6-14-10-18-17(9-13(14)5-1)21-19-11-15-7-3-4-8-16(15)12-20(19)22-18/h1-12,21-22H", "smiles": "[nH]1c2cc3ccccc3cc2[nH]c2c1cc1ccccc1c2"}, {"compound_id": 3255046, "pref_name": "(E)-(4-METHOXY-2,3,6-TRIMETHYLPHENYL)-3-BUTEN-2-ONE", "inchikey": "VEWGCBYSNCYBAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O2/c1-6-12(15)8-13-9(2)7-14(16-5)11(4)10(13)3/h6-7H,1,8H2,2-5H3", "smiles": "O=C(C=C)CC=1C(=CC(OC)=C(C1C)C)C"}, {"compound_id": 3241256, "pref_name": "2-PYRROLIDINONE, 1-ETHENYL-, POLYMER WITH 1-EICOSENE", "inchikey": "HTLWOXWXUHOLEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40.C6H9NO/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-2-7-5-3-4-6(7)8/h3H,1,4-20H2,2H3;2H,1,3-5H2", "smiles": "C=CN1CCCC1=O.CCCCCCCCCCCCCCCCCCC=C"}, {"compound_id": 3259188, "pref_name": "CHLOROACETIC ACID", "inchikey": "FOCAUTSVDIKZOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)", "smiles": "OC(=O)CCl"}, {"compound_id": 3199031, "pref_name": "CALCIUM ISONONANOATE", "inchikey": "KTYKLJLZEBJWRK-UHFFFAOYSA-L", "inchi": "InChI=1/2C9H18O2.Ca/c2*1-8(2)6-4-3-5-7-9(10)11;/h2*8H,3-7H2,1-2H3,(H,10,11);/q;;+2/p-2", "smiles": "CC(C)CCCCCC(=O)O[Ca]OC(=O)CCCCCC(C)C"}, {"compound_id": 3427296, "pref_name": "P-FLUORO-6-BENZYLTHIOINOSINE ", "inchikey": "CBQDRESFZVYMJZ-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H17FN4O4S/c18-10-3-1-9(2-4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(F)cc4)ncnc23"}, {"compound_id": 3431567, "pref_name": "4-(8-METHOXY-2-(TRIFLUOROMETHYL)QUINOLINE-5-CARBOXAMIDO)-3,5-DIMETHYLPYRIDINE 1-OXIDE ", "inchikey": "OOBLUJRKRDCDBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3O3/c1-10-8-25(27)9-11(2)16(10)24-18(26)13-4-6-14(28-3)17-12(13)5-7-15(23-17)19(20,21)22/h4-9H,1-3H3,(H,24,26)", "smiles": "COc1ccc(C(=O)Nc2c(C)c[n+]([O-])cc2C)c3ccc(nc13)C(F)(F)F"}, {"compound_id": 3204572, "pref_name": "METHYL 3,4,5,7-TETRAHYDRO-3-OXOISOXAZOLO(5,4-C)PYRIDINE-6(2H)-CARBOXYLATE", "inchikey": "CNEXRJOZCQIOAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O4/c1-13-8(12)10-3-2-5-6(4-10)14-9-7(5)11/h2-4H2,1H3,(H,9,11)", "smiles": "COC(=O)N1CCc2c(C1)o[nH]c2=O"}, {"compound_id": 3450135, "pref_name": "1-NEOPENTYL-4-(3-PROPOXYPROPOXY)BENZENE", "inchikey": "YFVCPZNXOVONEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-5-11-18-12-6-13-19-16-9-7-15(8-10-16)14-17(2,3)4/h7-10H,5-6,11-14H2,1-4H3", "smiles": "CCCOCCCOc1ccc(CC(C)(C)C)cc1"}, {"compound_id": 3208745, "pref_name": "2-[6-(2,2-DICYANOVINYL)-1,2,3,4-TETRAHYDRO-2,2,4-TRIMETHYLQUINOLIN-1-YL]ETHYL CARBANILATE", "inchikey": "JWGCHIPZBXVFQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H26N4O2/c1-18-15-25(2,3)29(11-12-31-24(30)28-21-7-5-4-6-8-21)23-10-9-19(14-22(18)23)13-20(16-26)17-27/h4-10,13-14,18H,11-12,15H2,1-3H3,(H,28,30)", "smiles": "N#CC(C#N)=CC1=CC=C2C(=C1)C(C)CC(N2CCOC(=O)NC=3C=CC=CC3)(C)C"}, {"compound_id": 3206896, "pref_name": "2-CYCLOHEXYLBUTYRIC ACID", "inchikey": "RPXFDOOFVNTCQA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,11,12)", "smiles": "O=C(O)C(CC)C1CCCCC1"}, {"compound_id": 3235565, "pref_name": "BENZENESULFONIC ACID, 4-METHYL-3,5-DINITRO-", "inchikey": "SWBCSBNHMVLMKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O7S/c1-4-6(8(10)11)2-5(17(14,15)16)3-7(4)9(12)13/h2-3H,1H3,(H,14,15,16)", "smiles": "Cc1c(cc(cc1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3122965, "pref_name": "DS-1971", "inchikey": "OJKONCJPCULNOW-DYVFJYSZSA-N", "inchi": "InChI=1S/C20H21ClFN5O3S/c1-27-16(6-9-25-27)13-4-2-3-5-17(13)30-18-11-15(22)19(10-14(18)21)31(28,29)26-20-7-8-23-12-24-20/h6-13,17H,2-5H2,1H3,(H,23,24,26)/t13-,17+/m1/s1", "smiles": "Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl"}, {"compound_id": 3204535, "pref_name": "(Z)-N-(3-AMINOPROPYL)-N'-[3-(9-OCTADECENYLAMINO)PROPYL]PROPANE-1,3-DIAMINE", "inchikey": "XWNMFDCGCAFWHB-KTKRTIGZSA-N", "inchi": "InChI=1/C27H58N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-24-19-26-31-27-20-25-30-23-18-21-28/h9-10,29-31H,2-8,11-28H2,1H3", "smiles": "NCCCNCCCNCCCNCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3218335, "pref_name": "FLUOXYMESTRONE", "inchikey": "YLRFCQOZQXIBAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3", "smiles": "CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC12C"}, {"compound_id": 3437735, "pref_name": "8-DODECYL-BERBERINE CHLORIDE", "inchikey": "SAOMAJNUHXWGKX-UHFFFAOYSA-M", "inchi": "InChI=1S/C32H42NO4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-26-31-24(15-16-28(34-2)32(31)35-3)19-27-25-21-30-29(36-22-37-30)20-23(25)17-18-33(26)27;/h15-16,19-21H,4-14,17-18,22H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCc1c2c(OC)c(OC)ccc2cc3c4cc5OCOc5cc4CC[n+]13"}, {"compound_id": 3202546, "pref_name": "PENTANOIC ACID, 5-(DIMETHYLAMINO)-2-METHYL-5-OXO-, METHYL ESTER", "inchikey": "WEFZXWJJPHGTTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO3/c1-7(9(12)13-4)5-6-8(11)10(2)3/h7H,5-6H2,1-4H3", "smiles": "COC(=O)C(C)CCC(=O)N(C)C"}, {"compound_id": 3249932, "pref_name": "SODIUM 4-AMINOBENZOATE", "inchikey": "XETSAYZRDCRPJY-UHFFFAOYSA-M", "smiles": "[Na+].Nc1ccc(cc1)C([O-])=O"}, {"compound_id": 3204522, "pref_name": "TETRAHYDRO-4-METHYL-2H-PYRAN-2-ONE", "inchikey": "YHTLGFCVBKENTE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c1-5-2-3-8-6(7)4-5/h5H,2-4H2,1H3", "smiles": "O=C1OCCC(C)C1"}, {"compound_id": 3211962, "pref_name": "18-OXOCORTISOL", "inchikey": "XUQWWIFROYJHCU-UKSDXMLSSA-N", "inchi": "InChI=1S/C21H28O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,11,14-16,18,22,25,27H,2-7,9-10H2,1H3/t14-,15-,16-,18+,19-,20+,21-/m0/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O"}, {"compound_id": 3208931, "pref_name": "PHENYLMETHYLBARBITURIC ACID", "inchikey": "LSAOZCAKUIANSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16)", "smiles": "CC1(C(=O)NC(=O)NC1=O)c1ccccc1"}, {"compound_id": 3453189, "pref_name": "BROMOHEXYL-3BETA-HYDROXY-URS-12-EN-28-OATE", "inchikey": "GOCJVOGGQZZWGZ-JMBNEQOHSA-N", "inchi": "InChI=1S/C36H59BrO3/c1-24-14-19-36(31(39)40-23-11-9-8-10-22-37)21-20-34(6)26(30(36)25(24)2)12-13-28-33(5)17-16-29(38)32(3,4)27(33)15-18-35(28,34)7/h12,24-25,27-30,38H,8-11,13-23H2,1-7H3/t24-,25+,27+,28-,29+,30+,33+,34-,35-,36+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCCCCCCBr"}, {"compound_id": 3438693, "pref_name": "2-(3,5-DICHLOROPHENYL)-THIAZOLO[3,2-B]-1,2,4-TRIAZOLE-6-ACETIC ACID ETHYL ESTER", "inchikey": "FKMQVNROYMEDBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2N3O2S/c1-2-21-12(20)6-11-7-22-14-17-13(18-19(11)14)8-3-9(15)5-10(16)4-8/h3-5,7H,2,6H2,1H3", "smiles": "CCOC(=O)Cc1csc2nc(nn12)c3cc(Cl)cc(Cl)c3"}, {"compound_id": 2126034, "pref_name": "BMS-919373", "inchikey": "XGKULQQVQWCASY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N6O2S/c26-34(32,33)20-13-18(14-27-16-20)24-30-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(31-24)29-15-19-9-4-5-12-28-19/h1-14,16H,15H2,(H2,26,32,33)(H,29,30,31)", "smiles": "NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1"}, {"compound_id": 2320529, "pref_name": "VIXOTRIGINE", "inchikey": "JESCETIFNOFKEU-SJORKVTESA-N", "inchi": "InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1", "smiles": "NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1"}, {"compound_id": 3426741, "pref_name": "TERT-BUTANOL", "inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3", "smiles": "CC(C)(C)O"}, {"compound_id": 3221525, "pref_name": "FORMYLHYDRAZINE", "inchikey": "XZBIXDPGRMLSTC-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4N2O/c2-3-1-4/h1H,2H2,(H,3,4)", "smiles": "NNC=O"}, {"compound_id": 3196566, "pref_name": "TRICOSAN-1-OL", "inchikey": "FPLNRAYTBIFSFW-UHFFFAOYSA-N", "inchi": "InChI=1/C23H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24/h24H,2-23H2,1H3", "smiles": "OCCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3203782, "pref_name": "ACRANIL", "inchikey": "UDDPPYHULIXFDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26ClN3O2/c1-4-25(5-2)13-15(26)12-23-21-17-8-6-14(22)10-20(17)24-19-9-7-16(27-3)11-18(19)21/h6-11,15,26H,4-5,12-13H2,1-3H3,(H,23,24)", "smiles": "CCN(CC)CC(O)CNc1c2ccc(Cl)cc2nc2ccc(OC)cc12"}, {"compound_id": 3239256, "pref_name": "(4-(4,4'-BIS(2-CARBOXYETHOXY)BENZHYDRYLIDENE)CYCLOHEXA-2,5-DIEN-1-YLIDENE)DIMETHYLAMMONIUM", "inchikey": "DQQXXIXWXMZJEM-UHFFFAOYSA-P", "inchi": "InChI=1S/C27H30N2O6/c28-17-27(18-29)13-9-21(10-14-27)26(19-1-5-22(6-2-19)34-15-11-24(30)31)20-3-7-23(8-4-20)35-16-12-25(32)33/h1-10,13-14H,11-12,15-18,28-29H2,(H,30,31)(H,32,33)", "smiles": "[NH3+]CC1(C[NH3+])C=CC(=C(c2ccc(OCCC(=O)O)cc2)c2ccc(OCCC(=O)O)cc2)C=C1"}, {"compound_id": 3427604, "pref_name": "3,6-BIS[3-(HEXAMETHYLENEIMINO)PIPERIZINOPROPIONAMIDO)ACRIDINE ", "inchikey": "MSWYQCALXGGGBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H41N5O2/c37-30(13-19-35-15-5-1-2-6-16-35)32-26-11-9-24-21-25-10-12-27(23-29(25)34-28(24)22-26)33-31(38)14-20-36-17-7-3-4-8-18-36/h9-12,21-23H,1-8,13-20H2,(H,32,37)(H,33,38)", "smiles": "O=C(CCN1CCCCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCCCC5)cc4nc3c2"}, {"compound_id": 3460857, "pref_name": "4-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-1,3-DIPHENYL-1HPYRAZOLE", "inchikey": "SYGIWEJXYDBSTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4/c1-19-17-24(29(26-19)22-15-9-4-10-16-22)23-18-28(21-13-7-3-8-14-21)27-25(23)20-11-5-2-6-12-20/h2-18H,1H3", "smiles": "Cc1cc(c2cn(nc2c3ccccc3)c4ccccc4)n(n1)c5ccccc5"}, {"compound_id": 3259281, "pref_name": "1,5-DIAMINO-4,8-DIHYDROXY-2-(HYDROXYTOLYL)ANTHRAQUINONE", "inchikey": "VBPUGATXVPUONO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O5/c22-12-5-6-13(25)16-15(12)20(27)17-14(26)7-11(19(23)18(17)21(16)28)10-3-1-9(8-24)2-4-10/h1-7,24-26H,8,22-23H2", "smiles": "Nc1ccc(O)c2C(=O)c3c(N)c(cc(O)c3C(=O)c12)c4ccc(CO)cc4"}, {"compound_id": 3212908, "pref_name": "5-(4-PHENYL-1-PIPERAZINYL)PENTAN-2-ONE HYDROCHLORIDE", "inchikey": "WFMKLVNEJXKTFV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22N2O.ClH/c1-14(18)6-5-9-16-10-12-17(13-11-16)15-7-3-2-4-8-15;/h2-4,7-8H,5-6,9-13H2,1H3;1H", "smiles": "Cl.O=C(C)CCCN1CCN(C=2C=CC=CC2)CC1"}, {"compound_id": 3234887, "pref_name": "1-(4-FLUOROPHENYL)-4-OXOCYCLOHEXANECARBONITRILE", "inchikey": "FNWWTNNFZGBMEM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12FNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2", "smiles": "N#CC1(C2=CC=C(F)C=C2)CCC(=O)CC1"}, {"compound_id": 3440635, "pref_name": "(Z)-3-AMINO-1-(4-CHLOROPHENYL)-4,4,5,5,5-PENTAFLUOROPENT-2-EN-1-ONE", "inchikey": "DPQFDNXOOPVEHC-UITAMQMPSA-N", "inchi": "InChI=1S/C11H7ClF5NO/c12-7-3-1-6(2-4-7)8(19)5-9(18)10(13,14)11(15,16)17/h1-5H,18H2/b9-5-", "smiles": "N\\C(=C/C(=O)c1ccc(Cl)cc1)\\C(F)(F)C(F)(F)F"}, {"compound_id": 3457839, "pref_name": "5-(2,5-DIMETHOXYSTYRYL)-N-P-TOLYL-1,3,4-OXADIAZOL-2-AMINE", "inchikey": "OUUKOHXDGCSAMV-IZZDOVSWSA-N", "inchi": "InChI=1S/C19H19N3O3/c1-13-4-7-15(8-5-13)20-19-22-21-18(25-19)11-6-14-12-16(23-2)9-10-17(14)24-3/h4-12H,1-3H3,(H,20,22)/b11-6+", "smiles": "COc1ccc(OC)c(\\C=C\\c2oc(Nc3ccc(C)cc3)nn2)c1"}, {"compound_id": 3441705, "pref_name": "CIS-N-CYCLOHEXYL-4-METHYL-2-THIOXO-5-(6-(2,2,2-TRIFLUOROETHOXY)PYRIDIN-3-YL)OXAZOLIDINE-3-CARBOXAMIDE", "inchikey": "SWJOBRIAEDWPTC-IAQYHMDHSA-N", "inchi": "InChI=1S/C18H22F3N3O3S/c1-11-15(12-7-8-14(22-9-12)26-10-18(19,20)21)27-17(28)24(11)16(25)23-13-5-3-2-4-6-13/h7-9,11,13,15H,2-6,10H2,1H3,(H,23,25)/t11-,15-/m1/s1", "smiles": "C[C@@H]1[C@@H](OC(=S)N1C(=O)NC2CCCCC2)c3ccc(OCC(F)(F)F)nc3"}, {"compound_id": 3218515, "pref_name": "3,4-DIHYDRO-4-ISOPROPYL-2,2-DIMETHYL-7-OCTYL-2H-1-BENZOPYRAN-6-OL", "inchikey": "JYZPSBQSMQQYOB-UHFFFAOYSA-N", "inchi": "InChI=1/C22H36O2/c1-6-7-8-9-10-11-12-17-13-21-18(14-20(17)23)19(16(2)3)15-22(4,5)24-21/h13-14,16,19,23H,6-12,15H2,1-5H3", "smiles": "OC=1C=C2C(OC(C)(C)CC2C(C)C)=CC1CCCCCCCC"}, {"compound_id": 2124475, "pref_name": "LEVOMETHADYL ACETATE HYDROCHLORIDE", "inchikey": "UXBPQRGCVJOTNT-COBSGTNCSA-N", "inchi": "InChI=1S/C23H31NO2.ClH/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21;/h7-16,18,22H,6,17H2,1-5H3;1H/t18-,22-;/m0./s1", "smiles": "CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1.Cl"}, {"compound_id": 3194995, "pref_name": "(4-TERT-BUTYLPHENYL)ACETONITRILE", "inchikey": "QKJPXROEIJPNHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8H2,1-3H3", "smiles": "CC(C)(C)c1ccc(CC#N)cc1"}, {"compound_id": 3456411, "pref_name": "DESACETYLNIMBIN MW", "inchikey": "GIAFAFYWTVKNOC-HLWYWVJFSA-N", "inchi": "InChI=1S/C28H34O9/c1-13-15(14-8-10-36-24(14)32)11-16-20(13)28(4)17(12-19(30)34-5)27(3)18(29)7-9-26(2,25(33)35-6)22(27)21(31)23(28)37-16/h7-9,15-17,21-23,31H,10-12H2,1-6H3/t15-,16-,17-,21-,22+,23-,26-,27+,28-/m1/s1", "smiles": "COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C23)C)C4=CCOC4=O)[C@H](O)[C@H]5[C@@](C)(C=CC(=O)[C@]15C)C(=O)OC"}, {"compound_id": 3254945, "pref_name": "BENZAMIDE, N-(2,4-DINITROPHENYL)-4-NITRO-", "inchikey": "HNTAKXSYJOAFSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N4O7/c18-13(8-1-3-9(4-2-8)15(19)20)14-11-6-5-10(16(21)22)7-12(11)17(23)24/h1-7H,(H,14,18)", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3238586, "pref_name": "N-(1-OXODODECYL)-DL-METHIONINE", "inchikey": "PFSGUIFKRGNSHV-HNNXBMFYSA-N", "inchi": "InChI=1/C17H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14-22-2/h15H,3-14H2,1-2H3,(H,18,19)(H,20,21)", "smiles": "O=C(NC(C(=O)O)CCSC)CCCCCCCCCCC"}, {"compound_id": 3214531, "pref_name": "2-AMINOTEREPHTHALIC ACID", "inchikey": "GPNNOCMCNFXRAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)", "smiles": "Nc1cc(ccc1C(O)=O)C(O)=O"}, {"compound_id": 3221871, "pref_name": "(1R-(1ALPHA,2BETA,5ALPHA))-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL (2-METHOXYPHENOXY)ACETATE", "inchikey": "FFAHKNVQHACZBR-DAYGRLMNSA-N", "inchi": "InChI=1S/C19H28O4/c1-13(2)15-10-9-14(3)11-18(15)23-19(20)12-22-17-8-6-5-7-16(17)21-4/h5-8,13-15,18H,9-12H2,1-4H3/t14-,15+,18+/m0/s1", "smiles": "COc1ccccc1OCC(=O)OC1CC(C)CCC1C(C)C"}, {"compound_id": 3241926, "pref_name": "4,5-DIMETHYL-2-PROPYLTHIAZOLE", "inchikey": "VCGGTZJUUXVOOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NS/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3", "smiles": "CCCc1nc(C)c(C)s1"}, {"compound_id": 3241961, "pref_name": "TRIMETHYL[(1-OXOALLYL)AMINO]METHYLAMMONIUM CHLORIDE", "inchikey": "ZQYKGADTDCTWSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14N2O.ClH/c1-5-7(10)8-6-9(2,3)4;/h5H,1,6H2,2-4H3;1H", "smiles": "[Cl-].O=C(C=C)NC[N+](C)(C)C"}, {"compound_id": 3230996, "pref_name": "5-CHLOROOXINDOLE", "inchikey": "WWJLCYHYLZZXBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)", "smiles": "Clc1ccc2NC(=O)Cc2c1"}, {"compound_id": 3454046, "pref_name": "N-(3,5-DICHLORO-2,4-DIETHOXYPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "RNOXLICOEWRMMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18Cl2N2O3/c1-4-18-12-9(14)7-10(16-8-17-20-6-3)13(11(12)15)19-5-2/h7-8H,4-6H2,1-3H3,(H,16,17)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(OCC)c(Cl)c1OCC"}, {"compound_id": 3442633, "pref_name": "6-(4-CHLOROBUTYRYLAMINO)-7-CYANO-N-(4-CHLOROPHENYL)-2,3-DIHYDRO-1H-PYRROLIZINE-5-CARBOXAMIDE", "inchikey": "KYZSFEOIBKCFEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18Cl2N4O2/c20-9-1-4-16(26)24-17-14(11-22)15-3-2-10-25(15)18(17)19(27)23-13-7-5-12(21)6-8-13/h5-8H,1-4,9-10H2,(H,23,27)(H,24,26)", "smiles": "ClCCCC(=O)Nc1c(C#N)c2CCCn2c1C(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3249451, "pref_name": "ADINAZOLAM", "inchikey": "GJSLOMWRLALDCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3", "smiles": "CN(C)CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4"}, {"compound_id": 3201039, "pref_name": "N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-HEPTADECAFLUOROUNDECYL)MALEIMIDE", "inchikey": "QGVHMBIQPGFCFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8F17NO2/c16-8(17,4-1-5-33-6(34)2-3-7(33)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2-3H,1,4-5H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN1C(=O)C=CC1=O"}, {"compound_id": 3240086, "pref_name": "7-HYDROXYCHROMONE, 7-HYDROXY-GLUCURONIDE", "inchikey": "OUHVBXUCPLMBNL-DKBOKBLXSA-N", "inchi": "InChI=1S/C15H14O9/c16-8-3-4-22-9-5-6(1-2-7(8)9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1", "smiles": "c1cc2c(=O)ccoc2cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3198755, "pref_name": "SODIUM [[2-METHOXY-4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]METHANESULPHONATE", "inchikey": "AKBVBRIQHNQBFO-UHFFFAOYSA-M", "inchi": "InChI=1/C14H14N4O6S.Na/c1-24-14-8-11(4-7-13(14)15-9-25(21,22)23)17-16-10-2-5-12(6-3-10)18(19)20;/h2-8,15H,9H2,1H3,(H,21,22,23);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(N=NC2=CC=C(NCS(=O)(=O)[O-])C(OC)=C2)C=C1"}, {"compound_id": 3453321, "pref_name": "5-(DIMETHYLAMINO)-2-(4-METHYLPIPERAZINE-1-CARBONYL)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "LUYNDMKRVQPEQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N4OS2/c1-15(2)11-8-19-13(10-14,20-9-11)12(18)17-6-4-16(3)5-7-17/h11H,4-9H2,1-3H3", "smiles": "CN(C)C1CSC(SC1)(C#N)C(=O)N2CCN(C)CC2"}, {"compound_id": 3460697, "pref_name": "4-{4-[2-(4-(2-CHLOROQUINOXALIN-3-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}-THIAZOL-2-OL", "inchikey": "BNCAESZMAFAMKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN5OS/c24-21-22(26-19-4-2-1-3-18(19)25-21)29-13-11-28(12-14-29)10-9-16-5-7-17(8-6-16)20-15-31-23(30)27-20/h1-8,15H,9-14H2,(H,27,30)", "smiles": "Oc1nc(cs1)c2ccc(CCN3CCN(CC3)c4nc5ccccc5nc4Cl)cc2"}, {"compound_id": 3451908, "pref_name": "4-CHLORO-N-(3-(4-NITROPHENYL)-5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZO[D]THIAZOL-2-AMINE", "inchikey": "KZWLTMMRHOGTFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12ClN7O2S/c21-15-4-1-5-16-17(15)23-20(31-16)26-27-18(12-6-8-14(9-7-12)28(29)30)24-25-19(27)13-3-2-10-22-11-13/h1-11H,(H,23,26)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nnc(c3cccnc3)n2Nc4nc5c(Cl)cccc5s4"}, {"compound_id": 3442151, "pref_name": "4'-HYDROXYBUTYL-3-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]PROPANATE", "inchikey": "WOGWCVZWOPZQPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30ClN5O5/c1-3-25(13-16-6-7-18(21)22-12-16)20-17(26(29)30)14-24(15-23(20)2)9-8-19(28)31-11-5-4-10-27/h6-7,12,27H,3-5,8-11,13-15H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCC(=O)OCCCCO)CN2C)[N+](=O)[O-]"}, {"compound_id": 3431564, "pref_name": "DIETHYL-[3-[(8-METHOXY-11H-INDOLO[3,2-C]QUINOLIN-5-IUM-6-YL)AMINO]PROPYL]AMMONIUM", "inchikey": "HGILUFKJFSZULZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4O/c1-4-27(5-2)14-8-13-24-23-21-18-15-16(28-3)11-12-20(18)25-22(21)17-9-6-7-10-19(17)26-23/h6-7,9-12,15,25H,4-5,8,13-14H2,1-3H3,(H,24,26)", "smiles": "CCN(CC)CCCNc1nc2ccccc2c3[nH]c4ccc(OC)cc4c13"}, {"compound_id": 3253898, "pref_name": "5-HYDROXYMETHOXYMETHYL-1-AZA-3,7-DIOXABICYCLO(3.3.0)OCTANE", "inchikey": "LOOVHMYLQJKYRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO4/c9-6-12-3-7-1-10-4-8(7)5-11-2-7/h9H,1-6H2", "smiles": "OCOCC12COCN1COC2"}, {"compound_id": 3218474, "pref_name": "DOXENITOIN [INN:DCF]", "inchikey": "FEJIIZAOQRTGPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O/c18-14-15(17-11-16-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17H,11H2,(H,16,18)", "smiles": "O=C1NCNC1(c1ccccc1)c1ccccc1"}, {"compound_id": 3207778, "pref_name": "4'-N-BUTYL-2 , 3 , 4 , 5-TETRACHLOROBIPHENYL", "inchikey": "FPVXNYKFPZNACZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl4/c1-2-3-4-10-5-7-11(8-6-10)12-9-13(17)15(19)16(20)14(12)18/h5-9H,2-4H2,1H3", "smiles": "CCCCc1ccc(cc1)c2cc(Cl)c(Cl)c(Cl)c2Cl"}, {"compound_id": 3240071, "pref_name": "4,4'-ISOPROPYLIDENEDIPHENYL DIMETHACRYLATE", "inchikey": "QUZSUMLPWDHKCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3", "smiles": "O=C(OC1=CC=C(C=C1)C(C2=CC=C(OC(=O)C(=C)C)C=C2)(C)C)C(=C)C"}, {"compound_id": 3257400, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 5-(ACETYLAMINO)-1-HYDROXY-", "inchikey": "JPUYRWWCTSJJED-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO4/c1-7(15)14-11-4-2-3-9-8(11)5-6-10(12(9)16)13(17)18/h2-6,16H,1H3,(H,14,15)(H,17,18)", "smiles": "CC(=O)Nc1c2ccc(C(=O)O)c(O)c2ccc1"}, {"compound_id": 3201711, "pref_name": "2-(METHYLAMINO)HYDROQUINONE HYDROBROMIDE", "inchikey": "SOBGIHOHRDUYNY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO2.BrH/c1-8-6-4-5(9)2-3-7(6)10;/h2-4,8-10H,1H3;1H", "smiles": "Br.OC1=CC=C(O)C(=C1)NC"}, {"compound_id": 3204756, "pref_name": "(4-NITROPHENYL)METHYL [2R-[1(E),2A,3A]]-A-(1-HYDROXYETHYLIDENE)-4-OXO-3-[(PHENOXYACETYL)AMINO]-2-[[(P-TOLYL)SULPHONYL]THIO]AZETIDINE-1-ACETATE", "inchikey": "XKLYMECUXBBIJO-UHFFFAOYSA-N", "inchi": "InChI=1/C29H27N3O10S2/c1-18-8-14-23(15-9-18)44(39,40)43-28-25(30-24(34)17-41-22-6-4-3-5-7-22)27(35)31(28)26(19(2)33)29(36)42-16-20-10-12-21(13-11-20)32(37)38/h3-15,25,28,33H,16-17H2,1-2H3,(H,30,34)", "smiles": "O=C(OCC1=CC=C(C=C1)N(=O)=O)C(=C(O)C)N2C(=O)C(NC(=O)COC=3C=CC=CC3)C2SS(=O)(=O)C4=CC=C(C=C4)C"}, {"compound_id": 3201021, "pref_name": "(+-)-EPERISONE", "inchikey": "SQUNAWUMZGQQJD-CQSZACIVSA-N", "inchi": "InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3/t14-/m1/s1", "smiles": "CCc1ccc(C(=O)[C@H](C)CN2CCCCC2)cc1"}, {"compound_id": 3253042, "pref_name": "ETHANE, 1-BROMO-2-METHOXY-", "inchikey": "YZUPZGFPHUVJKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7BrO/c1-5-3-2-4/h2-3H2,1H3", "smiles": "COCCBr"}, {"compound_id": 3201816, "pref_name": "4-[[4-CHLORO-6-[[8-HYDROXY-3,6-DISULPHO-7-[(1-SULPHO-2-NAPHTHYL)AZO]-1-NAPHTHYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]BENZOIC ACID", "inchikey": "KWTFBQRJPMYKJM-UHFFFAOYSA-N", "inchi": "InChI=1/C30H20ClN7O12S3/c31-28-34-29(32-17-8-5-15(6-9-17)27(40)41)36-30(35-28)33-21-13-18(51(42,43)44)11-16-12-22(52(45,46)47)24(25(39)23(16)21)38-37-20-10-7-14-3-1-2-4-19(14)26(20)53(48,49)50/h1-13,39H,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,32,33,34,35,36)", "smiles": "O=C(O)C1=CC=C(C=C1)NC2=NC(Cl)=NC(=N2)NC3=CC(=CC=4C=C(C(N=NC=5C=CC=6C=CC=CC6C5S(=O)(=O)O)=C(O)C43)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3232486, "pref_name": "NITRO(2H3)METHANE", "inchikey": "LYGJENNIWJXYER-FIBGUPNXSA-N", "inchi": "InChI=1S/CH3NO2/c1-2(3)4/h1H3/i1D3", "smiles": "[2H]C([2H])([2H])[N+]([O-])=O"}, {"compound_id": 3451750, "pref_name": "4-(3-BROMOPHENYL)-N-(2-CHLOROPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "YMXHRRUCEREPMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrClN3O2/c1-10-15(17(24)22-14-8-3-2-7-13(14)20)16(23-18(25)21-10)11-5-4-6-12(19)9-11/h2-9,16H,1H3,(H,22,24)(H2,21,23,25)", "smiles": "CC1=C(C(NC(=O)N1)c2cccc(Br)c2)C(=O)Nc3ccccc3Cl"}, {"compound_id": 3231520, "pref_name": "ELSAMITRUCIN", "inchikey": "MGQRRMONVLMKJL-KWJIQSIXSA-N", "inchi": "InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1", "smiles": "Cc1ccc2c3c1c(=O)oc4c3c(c(c5c4c(ccc5)O[C@H]6[C@@H]([C@@]([C@H]([C@H](O6)C)O)(C)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)N)O)c(=O)o2"}, {"compound_id": 3442142, "pref_name": "(+)-2'-HYDROXYETHYL-2-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]-2-(4-CHLORO)PHENYL ACETATE", "inchikey": "GHQOQBXQJYBIIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27Cl2N5O5/c1-3-28(13-16-4-9-20(25)26-12-16)22-19(30(33)34)14-29(15-27(22)2)21(23(32)35-11-10-31)17-5-7-18(24)8-6-17/h4-9,12,21,31H,3,10-11,13-15H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)C(C(=O)OCCO)c3ccc(Cl)cc3)[N+](=O)[O-]"}, {"compound_id": 3235001, "pref_name": "2,3,3',4',5',6-HEXABROMOBIPHENYL", "inchikey": "ARNGRRVFGZFOFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-6-1-2-7(14)12(18)10(6)5-3-8(15)11(17)9(16)4-5/h1-4H", "smiles": "BrC1=CC=C(Br)C(=C1Br)C1=CC(Br)=C(Br)C(Br)=C1"}, {"compound_id": 3448957, "pref_name": "2-ALLYL-4-BUTOXY-1-ETHOXYBENZENE", "inchikey": "TZAKSIDZTUCLIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-4-7-11-17-14-9-10-15(16-6-3)13(12-14)8-5-2/h5,9-10,12H,2,4,6-8,11H2,1,3H3", "smiles": "CCCCOc1ccc(OCC)c(CC=C)c1"}, {"compound_id": 3207467, "pref_name": "N,N'-DIBENZYLETHYLENEDIAMMONIO [2S-[2A,5A,6\u00df(S*)]]-BIS[6-[(AMINOPHENYLACETYL)AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE]", "inchikey": "AVKUERGKIZMTKX-NJBDSQKTSA-N", "inchi": "InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O.CC4(C)S[C@@H]5[C@H](NC(=O)[C@H](N)c6ccccc6)C(=O)N5[C@H]4C(O)=O.C(CNCc7ccccc7)NCc8ccccc8;[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C([O-])=O;CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O;CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O;O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O;O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O"}, {"compound_id": 3193914, "pref_name": "N-DESMETHYLAMINOPYRINE", "inchikey": "DAQMTRAJUJQXCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O/c1-12-10-8-13(2)14(11(10)15)9-6-4-3-5-7-9/h3-8,12H,1-2H3", "smiles": "CNc1cn(C)n(c2ccccc2)c1=O"}, {"compound_id": 3458722, "pref_name": "2-(5-(3,7-DIMETHYLOCTA-2,6-DIENYL)-2-HYDROXY-4-METHOXYPHENYL)-5,7-DIHYDROXY-4H-CHROMEN-4-ONE", "inchikey": "QGNFPYTXEYXYEC-LZYBPNLTSA-N", "inchi": "InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-9-17-10-19(20(28)13-23(17)31-4)24-14-22(30)26-21(29)11-18(27)12-25(26)32-24/h6,8,10-14,27-29H,5,7,9H2,1-4H3/b16-8+", "smiles": "COc1cc(O)c(cc1C\\C=C(/C)\\CCC=C(C)C)C2=CC(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 3255201, "pref_name": "TP_6808", "inchikey": "KALNCJBKGRPPOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4F14O6/c1-28-3(27)4(11,12)9(21,22)30-6(14,8(18,19)20)10(23,24)29-5(13,2(25)26)7(15,16)17/h1H3,(H,25,26)", "smiles": "COC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(O)=O)C(F)(F)F"}, {"compound_id": 3243614, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, DIHEXYL ESTER, BRANCHED AND LINEAR", "inchikey": "ALEROMXYYSQFLX-UHFFFAOYSA-N", "inchi": "InChI=1/C20H30O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3", "smiles": "O=C(OCCCC(C)C)C=1C=CC=CC1C(=O)OCCCC(C)C"}, {"compound_id": 3239945, "pref_name": "3-NITROPHTHALONITRILE", "inchikey": "UZJZIZFCQFZDHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H", "smiles": "N#Cc1cccc(c1C#N)N(=O)=O"}, {"compound_id": 3262240, "pref_name": "SCHEMBL12998564", "inchikey": "KWEMUXODTDSRRP-HEHNFIMWSA-N", "inchi": "InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-9-8-12(22(25)26)10-16(14)28-3/h4-10,20H,1-3H3,(H,19,24)/b21-17+", "smiles": "CC(=O)/C(=NNc1ccc(cc1OC)N(=O)=O)/C(=Nc1ccccc1OC)O"}, {"compound_id": 3249186, "pref_name": "5-BROMOURACIL", "inchikey": "LQLQRFGHAALLLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)", "smiles": "Brc1c[nH]c(=O)[nH]c1=O"}, {"compound_id": 3216108, "pref_name": "2-FURFURYL-A-METHYLAMINE", "inchikey": "JYXGCMLOKDKUAX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9NO/c1-5(7)6-3-2-4-8-6/h2-5H,7H2,1H3", "smiles": "O1C=CC=C1C(N)C"}, {"compound_id": 3259534, "pref_name": "PINDONE", "inchikey": "RZKYEQDPDZUERB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3", "smiles": "CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O"}, {"compound_id": 3428255, "pref_name": "2,5-DI(AZIRIDIN-1-YL)-3,6-DICHLOROCYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "AIRALVUNWBGPDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Cl2N2O2/c11-5-7(13-1-2-13)9(15)6(12)8(10(5)16)14-3-4-14/h1-4H2", "smiles": "ClC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)Cl"}, {"compound_id": 3215582, "pref_name": "1,1,3,5-TETRAMETHYL-1H-INDENE", "inchikey": "OIPWFYHULPYGNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16/c1-9-5-6-12-11(7-9)10(2)8-13(12,3)4/h5-8H,1-4H3", "smiles": "CC1=CC(C)(C)c2c1cc(C)cc2"}, {"compound_id": 3213279, "pref_name": "PYRAZINE, 2-[(2-FURANYLMETHYL)THIO]-3-METHYL-", "inchikey": "PFRSWMCUERVSAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3", "smiles": "Cc1nccnc1SCc1ccco1"}, {"compound_id": 3234923, "pref_name": "[2-(2-CHLOROPHENOXY)ETHYL]CYCLOPROPYLAMMONIUM CHLORIDE", "inchikey": "IYBNXXLIJPVZSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14ClNO.ClH/c12-10-3-1-2-4-11(10)14-8-7-13-9-5-6-9;/h1-4,9,13H,5-8H2;1H", "smiles": "[Cl-].ClC=1C=CC=CC1OCC[NH2+]C2CC2"}, {"compound_id": 3219244, "pref_name": "PROPANOIC ACID, 3-CHLORO-2-(CHLOROMETHYL)-2-METHYL-", "inchikey": "DDSPBKFTRPWDLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Cl2O2/c1-5(2-6,3-7)4(8)9/h2-3H2,1H3,(H,8,9)", "smiles": "CC(CCl)(CCl)C(=O)[O-]"}, {"compound_id": 3219032, "pref_name": "3-CAREN-10-OL", "inchikey": "BLWHTASVUYWISZ-BDAKNGLRSA-N", "inchi": "InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)5-9(8)10/h3,8-9,11H,4-6H2,1-2H3/t8-,9+/m1/s1", "smiles": "CC1(C)[C@@H]2CC=C(C[C@H]12)CO"}, {"compound_id": 3221874, "pref_name": "ISO-TENUAZONIC ACID", "inchikey": "KLBSRSYHIIAQTG-XRMGMCJISA-N", "inchi": "InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14)/t5-,7?,8-/m1/s1", "smiles": "OC1=C(C(=O)N[C@@H]1[C@H](C)CC)C(C)=O"}, {"compound_id": 3433758, "pref_name": "(Z)-N'-(1-(2,4-DICHLOROBENZYL)-2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZIDE", "inchikey": "MNLBXAXCJWVDLS-QQTULTPQSA-N", "inchi": "InChI=1S/C22H15Cl2N3O2/c23-16-11-10-15(18(24)12-16)13-27-19-9-5-4-8-17(19)20(22(27)29)25-26-21(28)14-6-2-1-3-7-14/h1-12H,13H2,(H,26,28)/b25-20-", "smiles": "Clc1ccc(CN2C(=O)\\C(=N/NC(=O)c3ccccc3)\\c4ccccc24)c(Cl)c1"}, {"compound_id": 3214998, "pref_name": "4-CHLORO-2,5-DIMETHOXYNITROBENZENE", "inchikey": "ORLPGMKKCAEWOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,1-2H3", "smiles": "COc1cc(c(OC)cc1Cl)[N+]([O-])=O"}, {"compound_id": 3259178, "pref_name": "2-HYDROXYTETRADECANOIC ACID", "inchikey": "JYZJYKOZGGEXSX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)", "smiles": "O=C(O)C(O)CCCCCCCCCCCC"}, {"compound_id": 3232204, "pref_name": "BENZOIC ACID,2-[(AMSO2)ME]-,ME ESTER", "inchikey": "DBOUFTHAEAVMJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3,(H2,10,12,13)", "smiles": "COC(=O)c1ccccc1CS(N)(=O)=O"}, {"compound_id": 3223772, "pref_name": "2,2'-OXYBISACETALDEHYDE", "inchikey": "RWGPAMBILZOZBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O3/c5-1-3-7-4-2-6/h1-2H,3-4H2", "smiles": "O=CCOCC=O"}, {"compound_id": 3430462, "pref_name": "RYANODOL", "inchikey": "POSDEVOSMOCDHR-BPHXWNOMSA-N", "inchi": "InChI=1S/C20H32O8/c1-9(2)17(25)12(22)18(26)13(4)8-16(24)14(17,5)20(18,27)19(28-16)11(21)10(3)6-7-15(13,19)23/h9-12,21-27H,6-8H2,1-5H3/t10-,11+,12+,13-,14-,15-,16-,17+,18+,19+,20+/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](O)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C"}, {"compound_id": 3218045, "pref_name": "TETRAFLUOROPHTHALIC ANHYDRIDE", "inchikey": "BJDDKZDZTHIIJB-UHFFFAOYSA-N", "inchi": "InChI=1/C8F4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11", "smiles": "O=C1OC(=O)C=2C(F)=C(F)C(F)=C(F)C12"}, {"compound_id": 3245554, "pref_name": "2,4-DIBROMO-1-(3-BROMOPHENOXY)BENZENE", "inchikey": "AURKEOPYVUYTLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3O/c13-8-2-1-3-10(6-8)16-12-5-4-9(14)7-11(12)15/h1-7H", "smiles": "BrC1=CC(Br)=C(OC2=CC(Br)=CC=C2)C=C1"}, {"compound_id": 3219205, "pref_name": "PYRAZINE, ETHYL-", "inchikey": "KVFIJIWMDBAGDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3", "smiles": "CCc1nccnc1"}, {"compound_id": 2125054, "pref_name": "PREGABALIN", "inchikey": "AYXYPKUFHZROOJ-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1", "smiles": "CC(C)C[C@H](CN)CC(=O)O"}, {"compound_id": 3233259, "pref_name": "AMINOFLAVONE MIII O-GLUCURONIDE", "inchikey": "ZAJSZDGJFRTTQZ-DCIOMXRHSA-N", "inchi": "InChI=1S/C22H19F3N2O9/c1-6-13(24)15(26)12-10(28)5-11(34-19(12)14(6)25)7-2-3-9(8(23)4-7)27-36-22-18(31)16(29)17(30)20(35-22)21(32)33/h2-5,16-18,20,22,27,29-31H,26H2,1H3,(H,32,33)/t16-,17-,18+,20-,22-/m0/s1", "smiles": "Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)NO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)oc2c1F)N)F"}, {"compound_id": 3204793, "pref_name": "2-(BROMOMETHYL)-2-(2,4-DICHLOROPHENYL)-4-ETHYL-1,3-DIOXOLANE", "inchikey": "WVOHJAWNRZYVCS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13BrCl2O2/c1-2-9-6-16-12(7-13,17-9)10-4-3-8(14)5-11(10)15/h3-5,9H,2,6-7H2,1H3", "smiles": "ClC1=CC=C(C(Cl)=C1)C2(OCC(O2)CC)CBr"}, {"compound_id": 3236515, "pref_name": "(9Z)-N-(2-HYDROXYETHYL)OCTADEC-9-ENAMIDE", "inchikey": "BOWVQLFMWHZBEF-KTKRTIGZSA-N", "inchi": "InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)NCCO"}, {"compound_id": 3437610, "pref_name": "2-(1,3-DIOXO-1H-BENZO[DE]ISOQUINOLIN-2(3H)-YL)-N-PHENYLPROPANAMIDE", "inchikey": "FPOQTKGRHLLBHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O3/c1-13(19(24)22-15-9-3-2-4-10-15)23-20(25)16-11-5-7-14-8-6-12-17(18(14)16)21(23)26/h2-13H,1H3,(H,22,24)", "smiles": "CC(N1C(=O)c2cccc3cccc(C1=O)c23)C(=O)Nc4ccccc4"}, {"compound_id": 2324208, "pref_name": "TEPRENONE", "inchikey": "DJAHKBBSJCDSOZ-AJLBTXRUSA-N", "inchi": "InChI=1S/2C23H38O/c2*1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h2*11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+;20-13+,21-15+,22-17-", "smiles": "CC(=O)CC/C=C(/C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C.CC(=O)CC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C"}, {"compound_id": 3213416, "pref_name": "5,7,10-TRIMETHYLUNDEC-9-ENE-4,6-DIONE", "inchikey": "CFGSDQZJQUFHTO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-6-7-13(15)12(5)14(16)11(4)9-8-10(2)3/h8,11-12H,6-7,9H2,1-5H3", "smiles": "O=C(CCC)C(C(=O)C(C)CC=C(C)C)C"}, {"compound_id": 3217790, "pref_name": "N,N-DIMETHYL-4-((5-NITROTHIAZOL-2-YL)AZO)ANILINE", "inchikey": "SMOQAHWTDRWXHM-BUHFOSPRSA-N", "inchi": "InChI=1S/C11H11N5O2S/c1-15(2)9-5-3-8(4-6-9)13-14-11-12-7-10(19-11)16(17)18/h3-7H,1-2H3/b14-13+", "smiles": "CN(C)c1ccc(cc1)N=Nc1ncc(s1)[N+](=O)[O-]"}, {"compound_id": 3202533, "pref_name": "4-[[4-(BENZOYLAMINO)-2,5-DIMETHOXYPHENYL]AZO]-3-HYDROXY-N-PHENYLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "KUJZBPJNEJUENO-UHFFFAOYSA-N", "inchi": "InChI=1/C32H26N4O5/c1-40-27-19-26(28(41-2)18-25(27)34-31(38)20-11-5-3-6-12-20)35-36-29-23-16-10-9-13-21(23)17-24(30(29)37)32(39)33-22-14-7-4-8-15-22/h3-19,37H,1-2H3,(H,33,39)(H,34,38)", "smiles": "O=C(NC1=CC(OC)=C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC=4C=CC=CC4)C=C1OC)C=5C=CC=CC5"}, {"compound_id": 3444668, "pref_name": "3-[(MESITYLAMINO)METHYLIDENE]-8-METHYL-2H-PYRIDO[1,2-A]PYRIMIDINE-2,4-DIONE", "inchikey": "QZDZBCOJQDAZMZ-XNTDXEJSSA-N", "inchi": "InChI=1S/C19H19N3O2/c1-11-5-6-22-16(9-11)21-18(23)15(19(22)24)10-20-17-13(3)7-12(2)8-14(17)4/h5-10,20H,1-4H3/b15-10+", "smiles": "CC1=CC2=NC(=O)\\C(=C/Nc3c(C)cc(C)cc3C)\\C(=O)N2C=C1"}, {"compound_id": 3208403, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-4-[(PHENYLSULPHONYL)AMINO]ANTHRACENE-2-SULPHONATE", "inchikey": "VNOXSLPRRHHXFL-UHFFFAOYSA-M", "inchi": "InChI=1/C20H14N2O7S2.Na/c21-18-15(31(27,28)29)10-14(22-30(25,26)11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22H,21H2,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NS(=O)(=O)C=4C=CC=CC4)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3236616, "pref_name": "METHYL N-(2{[1-(4-CHLOROPHENYL)-1H-PYRAZOL-3-YL] OXYMETHYL} PHENYL)CARBAMATE", "inchikey": "SEUOYURJKYLAPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN3O3/c1-24-18(23)20-16-5-3-2-4-13(16)12-25-17-10-11-22(21-17)15-8-6-14(19)7-9-15/h2-11H,12H2,1H3,(H,20,23)", "smiles": "COC(=O)Nc1ccccc1COc1ccn(n1)-c1ccc(Cl)cc1"}, {"compound_id": 3213895, "pref_name": "PROPANOIC ACID, 2-METHYL-, PENTYL ESTER", "inchikey": "UYGGIIOLYXRSQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-4-5-6-7-11-9(10)8(2)3/h8H,4-7H2,1-3H3", "smiles": "CCCCCOC(=O)C(C)C"}, {"compound_id": 3210756, "pref_name": "SEZOLAMIDE", "inchikey": "JFLUCCKXAYBETQ-VIFPVBQESA-N", "inchi": "InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1", "smiles": "CC(C)CN[C@H]1CC[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O"}, {"compound_id": 2127483, "pref_name": "NAPHAZOLINE", "inchikey": "CNIIGCLFLJGOGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)", "smiles": "c1ccc2c(CC3=NCCN3)cccc2c1"}, {"compound_id": 3446260, "pref_name": "2-(4-(2-AMINO-6-(3,4,5-TRIMETHOXYPHENYL)PYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE 5,5-DIOXIDE", "inchikey": "FJLVQGHMYSKZMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H28N6O5S/c1-17-28-27(21-8-6-7-9-26(21)42(37,38)35(28)2)34-36(17)20-12-10-18(11-13-20)22-16-23(33-30(31)32-22)19-14-24(39-3)29(41-5)25(15-19)40-4/h6-16H,1-5H3,(H2,31,32,33)", "smiles": "COc1cc(cc(OC)c1OC)c2cc(nc(N)n2)c3ccc(cc3)n4nc5c6ccccc6S(=O)(=O)N(C)c5c4C"}, {"compound_id": 3433870, "pref_name": "1-PENTANOYL-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "JKUFVJVZYRHDPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O2/c1-4-5-10-14(18)17-13-9-7-6-8-12(13)16(11(2)3)15(17)19/h6-9H,2,4-5,10H2,1,3H3", "smiles": "CCCCC(=O)N1C(=O)N(C(=C)C)c2ccccc12"}, {"compound_id": 3448041, "pref_name": "(7S,13S,13AR)-13-HYDROXY-9,10-DIMETHOXY-7-METHYL-5,8,13,13A-TETRAHYDRO-6H-[1,3]DIOXOLO[4,5-G]ISOQUINO[3,2-A]ISOQUINOLIN-7-IUM CHLORIDE", "inchikey": "UDKONGVVEPRSGD-YBSNCERTSA-M", "inchi": "InChI=1S/C21H24NO5.ClH/c1-22-7-6-12-8-17-18(27-11-26-17)9-14(12)19(22)20(23)13-4-5-16(24-2)21(25-3)15(13)10-22;/h4-5,8-9,19-20,23H,6-7,10-11H2,1-3H3;1H/q+1;/p-1/t19-,20+,22+;/m1./s1", "smiles": "[Cl-].COc1ccc2[C@H](O)[C@H]3c4cc5OCOc5cc4CC[N@@+]3(C)Cc2c1OC"}, {"compound_id": 3248554, "pref_name": "M-CHLOROSTYRENE", "inchikey": "BOVQCIDBZXNFEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2", "smiles": "Clc1cccc(C=C)c1"}, {"compound_id": 2320639, "pref_name": "NEOSTIGMINE BROMIDE", "inchikey": "LULNWZDBKTWDGK-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1", "smiles": "CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]"}, {"compound_id": 3427629, "pref_name": "(S)-N-(2-(3-CHLOROPHENYL)-4-(3-OXOSPIRO[ISOINDOLINE-1,4'-PIPERIDINE]-1'-YL)BUTYL)-N-METHYLBENZENESULFONAMIDE ", "inchikey": "LONMDOWNWFZEMN-HSZRJFAPSA-N", "inchi": "InChI=1S/C29H32ClN3O3S/c1-32(37(35,36)25-10-3-2-4-11-25)21-23(22-8-7-9-24(30)20-22)14-17-33-18-15-29(16-19-33)27-13-6-5-12-26(27)28(34)31-29/h2-13,20,23H,14-19,21H2,1H3,(H,31,34)/t23-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)NC(=O)c3ccccc23)c4cccc(Cl)c4)S(=O)(=O)c5ccccc5"}, {"compound_id": 3220259, "pref_name": "3-PHENOXYBENZOIC ACID GLUCURONIDE", "inchikey": "AREJRLCRWVGGGN-NAHJCDBISA-N", "inchi": "InChI=1S/C19H18O9/c20-13-14(21)16(17(23)24)27-19(15(13)22)28-18(25)10-5-4-8-12(9-10)26-11-6-2-1-3-7-11/h1-9,13-16,19-22H,(H,23,24)/t13-,14-,15+,16-,19-/m0/s1", "smiles": "c1ccc(cc1)Oc1cccc(c1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3197139, "pref_name": "2-ACETOXY-M-TOLUIC ACID", "inchikey": "XRBMKGUDDJPAMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-6-4-3-5-8(10(12)13)9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)", "smiles": "CC1=CC=CC(=C1OC(=O)C)C(=O)O"}, {"compound_id": 3194287, "pref_name": "[2-(DIPHENYLMETHOXY)ETHYL]DIETHYLMETHYLAMMONIUM IODIDE", "inchikey": "HKOZYKMXXBHEHT-UHFFFAOYSA-M", "inchi": "InChI=1/C20H28NO.HI/c1-4-21(3,5-2)16-17-22-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,20H,4-5,16-17H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].O(CC[N+](C)(CC)CC)C(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3253690, "pref_name": "PROPYL 2-FUROATE", "inchikey": "HSCVIIISAAEVQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-2-5-11-8(9)7-4-3-6-10-7/h3-4,6H,2,5H2,1H3", "smiles": "CCCOC(=O)c1ccco1"}, {"compound_id": 3445883, "pref_name": "1,7-BIS-(4-HYDROXY-3-METHOXY-PHENYL)-4-[(4-NITRO-PHENYL)-HYDRAZONO]-HEPTA-1,6-DIENE-3,5-DIONE", "inchikey": "HDINGFLKJCRVOO-ACFHMISVSA-N", "inchi": "InChI=1S/C27H23N3O8/c1-37-25-15-17(3-11-21(25)31)5-13-23(33)27(29-28-19-7-9-20(10-8-19)30(35)36)24(34)14-6-18-4-12-22(32)26(16-18)38-2/h3-16,28,31-32H,1-2H3/b13-5+,14-6+", "smiles": "COc1cc(\\C=C\\C(=O)C(=NNc2ccc(cc2)[N+](=O)[O-])C(=O)\\C=C\\c3ccc(O)c(OC)c3)ccc1O"}, {"compound_id": 3225233, "pref_name": "(R)-SEC-BUTYLAMINE", "inchikey": "BHRZNVHARXXAHW-SCSAIBSYSA-N", "inchi": "InChI=1/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3", "smiles": "CC[C@@H](C)N"}, {"compound_id": 3430377, "pref_name": "DEHYDRO-ALPHA-LAPACHONE", "inchikey": "OWFHAMHRUCUSRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-8H,1-2H3", "smiles": "CC1(C)OC2=C(C=C1)C(=O)c3ccccc3C2=O"}, {"compound_id": 3250774, "pref_name": "ETHYL ETHOXYHYDROXYACETATE", "inchikey": "PGALUWKYZXVZMU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O4/c1-3-9-5(7)6(8)10-4-2/h5,7H,3-4H2,1-2H3", "smiles": "O=C(OCC)C(O)OCC"}, {"compound_id": 3247410, "pref_name": "7,7'-((2,2'-DISULPHO(1,1'-BIPHENYL)-4,4'-DIYL)BIS(IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO(2-(CARBAMOYLAMINO)-4,1-PHENYLENE)AZO))BIS(NAPHTHALENE-1,3,6-TRISULPHONIC) ACID", "inchikey": "QQLRAOUUQHSXIJ-WGMFIIQRSA-N", "inchi": "InChI=1S/C52H38Cl2N18O26S8/c53-45-63-49(57-23-3-7-33(35(13-23)61-47(55)73)69-71-37-19-31-21(11-43(37)105(93,94)95)9-27(99(75,76)77)17-41(31)103(87,88)89)67-51(65-45)59-25-1-5-29(39(15-25)101(81,82)83)30-6-2-26(16-40(30)102(84,85)86)60-52-66-46(54)64-50(68-52)58-24-4-8-34(36(14-24)62-48(56)74)70-72-38-20-32-22(12-44(38)106(96,97)98)10-28(100(78,79)80)18-42(32)104(90,91)92/h1-20H,(H3,55,61,73)(H3,56,62,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,57,59,63,65,67)(H2,58,60,64,66,68)/b71-69+,72-70?", "smiles": "NC(=O)NC1=C(C=CC(NC2=NC(NC3=CC(=C(C=C3)C3=C(C=C(NC4=NC(Cl)=NC(NC5=CC(NC(N)=O)=C(C=C5)N=NC5=C(C=C6C=C(C=C(C6=C5)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)=N4)C=C3)S(O)(=O)=O)S(O)(=O)=O)=NC(Cl)=N2)=C1)N=NC1=C(C=C2C=C(C=C(C2=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3257274, "pref_name": "6-(PENT-2-EN-1-YL)TETRAHYDRO-2H-PYRAN-2-ONE", "inchikey": "XPPALVZZCMPTIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3", "smiles": "CC/C=C/CC1CCCC(=O)O1"}, {"compound_id": 3438882, "pref_name": "METHYL 7-CHLORO-11-METHYL-4-OXO-4HPYRIMIDO[2',1':5,1][1,2,4]TRIAZOLO[4,3-A]QUINOXALINE-2-CARBOXYLATE", "inchikey": "MLMZVPGKVWMBQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClN5O3/c1-7-3-4-8-10(5-7)20-13(12(16)17-8)19-21-11(22)6-9(14(23)24-2)18-15(20)21/h3-6H,1-2H3", "smiles": "COC(=O)C1=CC(=O)N2N=C3N(C2=N1)c4cc(C)ccc4N=C3Cl"}, {"compound_id": 3260910, "pref_name": "PHENOL, 2,4-DINITRO-, ACETATE (ESTER)", "inchikey": "CDMLJWCAUSWULM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O6/c1-5(11)16-8-3-2-6(9(12)13)4-7(8)10(14)15/h2-4H,1H3", "smiles": "CC(=O)Oc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3207594, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 9 EO", "inchikey": "XWWIYKNRWYQBBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O13/c1-2-3-4-5-6-7-8-9-10-11-13-38-15-17-40-19-21-42-23-25-44-27-29-46-30-28-45-26-24-43-22-20-41-18-16-39-14-12-34(37)47-32-33(36)31-35/h33,35-36H,2-32H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3194016, "pref_name": "1,4-BIS((3-METHOXYPROPYL)AMINO)ANTHRAQUINONE", "inchikey": "BUXFGXZGTHYNIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-27-13-5-11-23-17-9-10-18(24-12-6-14-28-2)20-19(17)21(25)15-7-3-4-8-16(15)22(20)26/h3-4,7-10,23-24H,5-6,11-14H2,1-2H3", "smiles": "COCCCNc1ccc(NCCCOC)c2c1C(=O)c1ccccc1C2=O"}, {"compound_id": 3213462, "pref_name": "DEHYDROTHIO-4-TOLUIDINE", "inchikey": "XRTJYEIMLZALBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3", "smiles": "Cc1ccc2nc(sc2c1)-c1ccc(N)cc1"}, {"compound_id": 3214813, "pref_name": "ADENOSINE, N-(1-OXOBUTYL)-, CYCLIC 3',5'-(HYDROGEN PHOSPHATE), SODIUM SALT", "inchikey": "NVGDLMUKSMHEQT-FRJWGUMJSA-N", "inchi": "InChI=1S/C14H18N5O7P/c1-2-3-8(20)18-12-9-13(16-5-15-12)19(6-17-9)14-10(21)11-7(25-14)4-24-27(22,23)26-11/h5-7,10-11,14,21H,2-4H2,1H3,(H,22,23)(H,15,16,18,20)/t7-,10-,11-,14-/m1/s1", "smiles": "CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O"}, {"compound_id": 3217358, "pref_name": "METHYL 3-AMINO-4-METHYLTHIOPHENE-2-CARBOXYLATE", "inchikey": "YICRPERKKBDRSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3", "smiles": "COC(=O)c1c(N)c(C)cs1"}, {"compound_id": 3451455, "pref_name": "3-PHENYL-N-PROPYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "CBSLNXRAIYNAGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3S/c1-2-9-14-13(17)16-10-8-12(15-16)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,14,17)", "smiles": "CCCNC(=S)N1CCC(=N1)c2ccccc2"}, {"compound_id": 3426754, "pref_name": "4'-METHOXYFLAVONE", "inchikey": "OMICQBVLCVRFGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3", "smiles": "COc1ccc(cc1)C2=CC(=O)c3ccccc3O2"}, {"compound_id": 3213206, "pref_name": "ACETAMIDE, 2,2'-THIOBIS-", "inchikey": "KQNFZEVUCSXNTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O2S/c5-3(7)1-9-2-4(6)8/h1-2H2,(H2,5,7)(H2,6,8)", "smiles": "NC(=O)CSCC(N)=O"}, {"compound_id": 3223107, "pref_name": "OCTANAMIDE, N,N-DIETHYL-", "inchikey": "FHJRFIYKPIXQNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25NO/c1-4-7-8-9-10-11-12(14)13(5-2)6-3/h4-11H2,1-3H3", "smiles": "CCCCCCCC(=O)N(CC)CC"}, {"compound_id": 3214917, "pref_name": "CERIUM DECANOATE", "inchikey": "BFWOWFDXYMHTCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2.Ce/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2-11H2,1H3,(H,13,14);", "smiles": "[Ce].CCCCCCCCCCCC(O)=O"}, {"compound_id": 3247153, "pref_name": "2H-PERFLUORO(2-METHYLPENTANE)", "inchikey": "MEJBVGIZGKKPCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HF13/c7-2(8,5(15,16)6(17,18)19)1(3(9,10)11)4(12,13)14/h1H", "smiles": "FC(F)(F)C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3234416, "pref_name": "S-2-DIETHYLAMINOETHYL 0-ETHYL METHYLPHOSPHONOTHI", "inchikey": "BKWMHKJLXIRTAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22NO2PS/c1-5-10(6-2)8-9-14-13(4,11)12-7-3/h5-9H2,1-4H3", "smiles": "CCO[P](C)(=O)SCCN(CC)CC"}, {"compound_id": 3207436, "pref_name": "2-(2-METHYLBUTAN-2-YL)ANTHRACENE-9,10-DIONE", "inchikey": "WUKWGUZTPMOXOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O2/c1-4-19(2,3)12-9-10-15-16(11-12)18(21)14-8-6-5-7-13(14)17(15)20/h5-11H,4H2,1-3H3", "smiles": "CCC(C)(C)c1ccc2C(=O)c3c(cccc3)C(=O)c2c1"}, {"compound_id": 3244026, "pref_name": "CALCIUM BIS[2-CHLORO-6-[(2-HYDROXY-1-NAPHTHYL)AZO]TOLUENE-4-SULPHONATE]", "inchikey": "WXNCKGDQVKFDFH-UHFFFAOYSA-L", "inchi": "InChI=1/2C17H13ClN2O4S.Ca/c2*1-10-14(18)8-12(25(22,23)24)9-15(10)19-20-17-13-5-3-2-4-11(13)6-7-16(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/p-2", "smiles": "[Ca+2].Cc3c(N=Nc1c2ccccc2ccc1O)cc(cc3Cl)S([O-])(=O)=O.[O-]S(=O)(=O)c3cc(Cl)c(C)c(N=Nc1c2ccccc2ccc1O)c3"}, {"compound_id": 3206861, "pref_name": "4-(4-AMINOPHENOXY)-N-METHYLPYRIDINE-2-CARBOXAMIDE", "inchikey": "RXZZBPYPZLAEFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O2/c1-15-13(17)12-8-11(6-7-16-12)18-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3,(H,15,17)", "smiles": "CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1"}, {"compound_id": 3193892, "pref_name": "2-(4-AMINOSULPHOPHENYL)-6-METHYLBENZOTHIAZOLE-7-SULPHONIC ACID", "inchikey": "HCHWBHDUXGYWHU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12N2O6S3/c1-7-2-5-10-12(13(7)25(20,21)22)23-14(16-10)9-4-3-8(15)6-11(9)24(17,18)19/h2-6H,15H2,1H3,(H,17,18,19)(H,20,21,22)", "smiles": "O=S(=O)(O)C1=CC(N)=CC=C1C2=NC=3C=CC(=C(C3S2)S(=O)(=O)O)C"}, {"compound_id": 3212393, "pref_name": "N-(4-FLUOROPHENYL)ACETAMIDE", "inchikey": "JHEFOJNPLXSWNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8FNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)", "smiles": "O=C(NC1=CC=C(F)C=C1)C"}, {"compound_id": 3431940, "pref_name": "5-METHYLFURMETHIODIDE", "inchikey": "IHTCZSNKQINGDD-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H16NO.HI/c1-8-5-6-9(11-8)7-10(2,3)4;/h5-6H,7H2,1-4H3;1H/q+1;/p-1", "smiles": "[I-].Cc1oc(C[N+](C)(C)C)cc1"}, {"compound_id": 3442684, "pref_name": "2-{1-[4-CHLOROANILINO(THIOXO)METHYL]-4-PIPERIDYL-METHYL}-5,6-DIMETHOXY-INDANONE", "inchikey": "RGLUAPPZWPWASI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27ClN2O3S/c1-29-21-13-16-12-17(23(28)20(16)14-22(21)30-2)11-15-7-9-27(10-8-15)24(31)26-19-5-3-18(25)4-6-19/h3-6,13-15,17H,7-12H2,1-2H3,(H,26,31)", "smiles": "COc1cc2CC(CC3CCN(CC3)C(=S)Nc4ccc(Cl)cc4)C(=O)c2cc1OC"}, {"compound_id": 3436947, "pref_name": "4-[4-(ETHOXYCARBONYL)-5-PHENYL-1H-PYRAZOL-1-YL]BENZOICACID", "inchikey": "VSUXTDNGDYLBHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O4/c1-2-25-19(24)16-12-20-21(17(16)13-6-4-3-5-7-13)15-10-8-14(9-11-15)18(22)23/h3-12H,2H2,1H3,(H,22,23)", "smiles": "CCOC(=O)c1cnn(c2ccc(cc2)C(=O)O)c1c3ccccc3"}, {"compound_id": 3220177, "pref_name": "DISODIUM C-ISODECYL SULPHONATOSUCCINATE", "inchikey": "XGWOIOIVSZIIKJ-UHFFFAOYSA-L", "inchi": "InChI=1/C14H26O7S.2Na/c1-11(2)8-6-4-3-5-7-9-21-13(15)10-12(14(16)17)22(18,19)20;;/h11-12H,3-10H2,1-2H3,(H,16,17)(H,18,19,20);;/q;2*+1/p-2/rC14H25NaO7S.Na/c1-11(2)8-6-4-3-5-7-9-21-13(16)10-12(14(17)18)23(19,20)22-15;/h11-12H,3-10H2,1-2H3,(H,17,18);/q;+1/p-1", "smiles": "CC(C)CCCCCCCOC(=O)CC(C(=O)O[Na])S(=O)(=O)O[Na]"}, {"compound_id": 3431928, "pref_name": "SID17509249 ", "inchikey": "FLNKMHRHZKBOHW-VMPITWQZSA-N", "inchi": "InChI=1S/C13H9BrO2/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H/b8-5+", "smiles": "Brc1ccc(\\C=C\\C(=O)c2occc2)cc1"}, {"compound_id": 3229621, "pref_name": "BIS[(P-TOLYL)METHYL] DISULPHIDE", "inchikey": "SNMMLKYSGIFPNG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18S2/c1-13-3-7-15(8-4-13)11-17-18-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3", "smiles": "S(SCC1=CC=C(C=C1)C)CC2=CC=C(C=C2)C"}, {"compound_id": 3439308, "pref_name": "1-(2-(2,6-DIFLUOROPHENYL)-7-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-N,N-DIMETHYLMETHANAMINE", "inchikey": "BLMJACZANYKGHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17F2N3/c1-11-7-8-22-14(10-21(2)3)17(20-15(22)9-11)16-12(18)5-4-6-13(16)19/h4-9H,10H2,1-3H3", "smiles": "CN(C)Cc1c(nc2cc(C)ccn12)c3c(F)cccc3F"}, {"compound_id": 3438172, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 2-(1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETATE", "inchikey": "RSBMDLAATWEXQU-NAWOXDROSA-N", "inchi": "InChI=1S/C29H34ClNO4/c1-17(2)23-12-6-18(3)14-27(23)35-28(32)16-24-19(4)31(26-13-11-22(34-5)15-25(24)26)29(33)20-7-9-21(30)10-8-20/h7-11,13,15,17-18,23,27H,6,12,14,16H2,1-5H3/t18-,23+,27-/m1/s1", "smiles": "COc1ccc2c(c1)c(CC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3225663, "pref_name": "ACETIC ACID, ISODECYL ESTER", "inchikey": "CRKWWBFTYGZTBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-11(2)9-7-5-4-6-8-10-14-12(3)13/h11H,4-10H2,1-3H3", "smiles": "CC(C)CCCCCCCOC(C)=O"}, {"compound_id": 3448349, "pref_name": "8-MESITYLDIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "OEDTTWMCNLYKFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3/c1-10-8-11(2)13(12(3)9-10)14-15(19)17-4-6-21-7-5-18(17)16(14)20/h8-9,14H,4-7H2,1-3H3", "smiles": "Cc1cc(C)c(C2C(=O)N3CCOCCN3C2=O)c(C)c1"}, {"compound_id": 2123030, "pref_name": "APALUTAMIDE", "inchikey": "HJBWBFZLDZWPHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)", "smiles": "CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F"}, {"compound_id": 3452523, "pref_name": "4-(4-(1H-BENZO[D]IMIDAZOL-1-YL)PHENYL)-6-(4-FLUOROPHENYL)PYRIMIDIN-2-AMINE", "inchikey": "NEPBQYQCPJYPSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16FN5/c24-17-9-5-15(6-10-17)20-13-21(28-23(25)27-20)16-7-11-18(12-8-16)29-14-26-19-3-1-2-4-22(19)29/h1-14H,(H2,25,27,28)", "smiles": "Nc1nc(cc(n1)c2ccc(cc2)n3cnc4ccccc34)c5ccc(F)cc5"}, {"compound_id": 3260090, "pref_name": "ETHYL 4-HYDROXY-7-METHYL-1,8-NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "KPXWNJGVBKCXKB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12N2O3/c1-3-17-12(16)9-6-13-11-8(10(9)15)5-4-7(2)14-11/h4-6H,3H2,1-2H3,(H,13,14,15)", "smiles": "O=C(OCC)C1=CN=C2N=C(C=CC2=C1O)C"}, {"compound_id": 3218588, "pref_name": "2-ETHYLHEXANOIC ACID TRIGLYCERIDE", "inchikey": "DGSZGZSCHSQXFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3", "smiles": "CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC"}, {"compound_id": 3217741, "pref_name": "EPICRIPTINE", "inchikey": "SBFXHXZNBNFPHV-PXXBSISHSA-N", "inchi": "InChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18-,20-,22-,24-,25+,27+,31-,32+/m1/s1", "smiles": "CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12"}, {"compound_id": 3193367, "pref_name": "ROXOLONIUM METILSULFATE", "inchikey": "SMSOHXZTTQRSQA-QAJMKSIDSA-N", "inchi": "InChI=1S/C37H60NO4/c1-32(2)28-12-15-37(7)30(35(28,5)14-13-29(32)40)27(39)21-25-26-22-34(4,17-16-33(26,3)18-19-36(25,37)6)31(41)42-23-24-11-10-20-38(24,8)9/h21,24,26,28-30,40H,10-20,22-23H2,1-9H3/q+1/t24?,26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1", "smiles": "CO[S]([O-])(=O)=O.CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)OCC6CCC[N+]6(C)C"}, {"compound_id": 3258401, "pref_name": "DODECYL 3-{[2-(3-BENZYL-4-ETHOXY-2,5-DIOXOIMIDAZOLIDIN-1-YL)-4,4-DIMETHYL-3-OXOPENTANOYL]AMINO}-4-CHLOROBENZOATE", "inchikey": "JBTJAJPZXJDKOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H52ClN3O7/c1-6-8-9-10-11-12-13-14-15-19-24-49-36(46)28-22-23-29(39)30(25-28)40-33(44)31(32(43)38(3,4)5)42-34(45)35(48-7-2)41(37(42)47)26-27-20-17-16-18-21-27/h16-18,20-23,25,31,35H,6-15,19,24,26H2,1-5H3,(H,40,44)", "smiles": "CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(N2C(=O)C(OCC)N(Cc3ccccc3)C2=O)C(=O)C(C)(C)C)c1"}, {"compound_id": 3438400, "pref_name": "(R)-3-(2-((METHYLAMINO)METHYL)-2,3-DIHYDRO-1H-PYRROLO[1,2-A]INDOL-9-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "TYJWFYQRCLDXMR-CQSZACIVSA-N", "inchi": "InChI=1S/C23H22N4O2/c1-24-12-14-11-18-19(16-9-5-6-10-17(16)27(18)13-14)20-21(23(29)26-22(20)28)25-15-7-3-2-4-8-15/h2-10,14,24H,11-13H2,1H3,(H2,25,26,28,29)/t14-/m1/s1", "smiles": "CNC[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc5n2C1"}, {"compound_id": 3437697, "pref_name": "4-AMINO-1-PROPYLPYRIDINIUM BROMIDE", "inchikey": "FPTDLQTVCAVQLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2.BrH/c1-2-5-10-6-3-8(9)4-7-10;/h3-4,6-7,9H,2,5H2,1H3;1H", "smiles": "[Br-].CCC[n+]1ccc(N)cc1"}, {"compound_id": 3219797, "pref_name": "2,4,6-TRICHLOROPHENETOLE", "inchikey": "GYDFVBYBCDOBFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl3O/c1-2-12-8-6(10)3-5(9)4-7(8)11/h3-4H,2H2,1H3", "smiles": "CCOc1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3196304, "pref_name": "ETHYLENE GLYCOL PHENYL ETHER METHACRYLATE", "inchikey": "CEXQWAAGPPNOQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3", "smiles": "CC(=C)C(=O)OCCOc1ccccc1"}, {"compound_id": 3232768, "pref_name": "CYCLOPENTANE, IODO-", "inchikey": "PCEBAZIVZVIQEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9I/c6-5-3-1-2-4-5/h5H,1-4H2", "smiles": "IC1CCCC1"}, {"compound_id": 3228040, "pref_name": "9H-PURIN-6-AMINE, N-(PHENYLMETHYL)-9-(TETRAHYDRO-2H-PYRAN-2-YL)-", "inchikey": "POFWRMVFWIJXHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O/c1-2-6-13(7-3-1)10-18-16-15-17(20-11-19-16)22(12-21-15)14-8-4-5-9-23-14/h1-3,6-7,11-12,14H,4-5,8-10H2,(H,18,19,20)", "smiles": "C1CCC(OC1)n2cnc3c(NCc4ccccc4)ncnc23"}, {"compound_id": 3457962, "pref_name": "2-((3-(4-(BENZO[D]THIAZOL-2-YL)PIPERAZIN-1-YL)PROPYL)THIO)-5-(4-BROMOPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "IDFRYPHILJWNFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22BrN5OS2/c23-17-8-6-16(7-9-17)20-25-26-22(29-20)30-15-3-10-27-11-13-28(14-12-27)21-24-18-4-1-2-5-19(18)31-21/h1-2,4-9H,3,10-15H2", "smiles": "Brc1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4nc5ccccc5s4)nn2"}, {"compound_id": 3252506, "pref_name": "1-[BIS(2,4-DINITROPHENYL)METHYL]-4-TERT-BUTYLPYRIDINIUM CHLORIDE", "inchikey": "YFKPEPUEGRCTQU-UHFFFAOYSA-M", "inchi": "InChI=1/C22H20N5O8.ClH/c1-22(2,3)14-8-10-23(11-9-14)21(17-6-4-15(24(28)29)12-19(17)26(32)33)18-7-5-16(25(30)31)13-20(18)27(34)35;/h4-13,21H,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].O=[N+]([O-])C1=CC=C(C(=C1)[N+](=O)[O-])C(C2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+]3=CC=C(C=C3)C(C)(C)C"}, {"compound_id": 3204028, "pref_name": "(2S,4AR,4BS,6AS,7AS,8AS,8BS)-9-HYDROXY-4A,6A-DIMETHYL-7-OXO-1,2,3,4,4A,4B,5,6,6A,7,7A,8,8A,8B,8C,9-HEXADECAHYDROCYCLOPROPA[4,5]CYCLOPENTA[1,2-A]PHENANTHREN-2-YL 2,2-DIMETHYLPROPANOATE", "inchikey": "MLROWSBVFNKEEF-AWBCXTIISA-N", "inchi": "InChI=1S/C25H36O4/c1-23(2,3)22(28)29-14-6-8-24(4)13(10-14)11-18(26)19-17(24)7-9-25(5)20(19)15-12-16(15)21(25)27/h11,14-20,26H,6-10,12H2,1-5H3/t14-,15+,16-,17-,18-,19-,20-,24-,25-/m0/s1", "smiles": "CC(C)(C)C(=O)OC1CCC2(C)C3CCC4(C)C(C5CC5C4=O)C3C(O)C=C2C1"}, {"compound_id": 3209421, "pref_name": "2-METHOXY-4-(1-PROPENYL)PHENYL FORMATE", "inchikey": "QUUXIMKMPYPPDM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O3/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2/h3-8H,1-2H3", "smiles": "O=COC1=CC=C(C=CC)C=C1OC"}, {"compound_id": 3250786, "pref_name": "2-(PERFLUOROOCTYL)ETHYL ACRYLATE (8:2 FLUOROTELOMER ACRYLATE)", "inchikey": "QUKRIOLKOHUUBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7F17O2/c1-2-5(31)32-4-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2H,1,3-4H2", "smiles": "C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(C=C)=O"}, {"compound_id": 3201371, "pref_name": "N-(2-BROMO-4-FLUOROPHENYL)ACETAMIDE", "inchikey": "JAVSBNOXENOHEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrFNO/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4H,1H3,(H,11,12)", "smiles": "CC(=O)Nc1ccc(F)cc1Br"}, {"compound_id": 3196288, "pref_name": "2,3,4,5-TETRACHLORO-6-METHYLPYRIDINE", "inchikey": "OZLPEWBQZDDFCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl4N/c1-2-3(7)4(8)5(9)6(10)11-2/h1H3", "smiles": "Cc1nc(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3216369, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 1 EO", "inchikey": "SAVAUPZFPOAZEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-18-16-22(25)27-20-21(24)19-23/h21,23-24H,2-20H2,1H3", "smiles": "O=C(CCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3250468, "pref_name": "50-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-HEXADECAOXAPENTACONTYL TETRADECANOATE", "inchikey": "DGVVSCSRHQITHH-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCC"}, {"compound_id": 3256152, "pref_name": "2(1H)-NAPHTHALENONE, OCTAHYDRO-6-(1-METHYLETHYL)-", "inchikey": "HEKJOMVJRYMUDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h9-12H,3-8H2,1-2H3", "smiles": "CC(C)C1CCC2CC(=O)CCC2C1"}, {"compound_id": 3437543, "pref_name": "5-((4-TERT-BUTYLBENZYLAMINO)(2,4-DIMETHOXYPHENYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "MWNXAFREYCIFBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N2O6/c1-25(2,3)17-10-8-16(9-11-17)15-27-22(21-23(29)33-26(4,5)34-24(21)30)28-19-13-12-18(31-6)14-20(19)32-7/h8-14,27-28H,15H2,1-7H3", "smiles": "COc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)NCc3ccc(cc3)C(C)(C)C)c(OC)c1"}, {"compound_id": 3230239, "pref_name": "HYDROPEROXIDE, 2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTYL", "inchikey": "QVRCRSYOVMLBKS-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H18O2/c1-7-4-5-8-6-10(7,12-11)9(8,2)3/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1", "smiles": "CC1CCC2CC1(OO)C2(C)C"}, {"compound_id": 3233882, "pref_name": "2-FLUORONAPHTHALENE", "inchikey": "BAGQBTMEEISJLK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7F/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H", "smiles": "FC=1C=CC=2C=CC=CC2C1"}, {"compound_id": 3452873, "pref_name": "4-(5-((5-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL)-1,3,4-OXADIAZOL-2-YL)PHENOL", "inchikey": "OVBUIHJZIHXCRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N6O2S2/c1-13(2)17-12-31-20(23-17)18-24-26-21(28(18)15-6-4-3-5-7-15)32-22-27-25-19(30-22)14-8-10-16(29)11-9-14/h3-13,29H,1-2H3", "smiles": "CC(C)c1csc(n1)c2nnc(Sc3oc(nn3)c4ccc(O)cc4)n2c5ccccc5"}, {"compound_id": 3198115, "pref_name": "4(1H)-PYRIMIDINONE, 6-AMINO-2-(ETHYLTHIO)-", "inchikey": "OYIIQANZEPCOQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3OS/c1-2-11-6-8-4(7)3-5(10)9-6/h3H,2H2,1H3,(H3,7,8,9,10)", "smiles": "CCSc1nc(=O)cc(N)[nH]1"}, {"compound_id": 3221138, "pref_name": "3-ETHYLAMINOPHENOL", "inchikey": "TVKZDKSHNITMRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO/c1-2-9-7-4-3-5-8(10)6-7/h3-6,9-10H,2H2,1H3", "smiles": "OC1=CC=CC(=C1)NCC"}, {"compound_id": 3458429, "pref_name": "4-BENZYL-5-HYDROXY-1,3-BIS(NAPHTHALEN-1-YLMETHYL)-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "DWUNGKZIZFMQAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H38N2O2/c44-40-38(26-25-30-13-3-1-4-14-30)42(28-34-21-11-19-32-17-7-9-23-36(32)34)41(45)43(39(40)27-31-15-5-2-6-16-31)29-35-22-12-20-33-18-8-10-24-37(33)35/h1-24,38-40,44H,25-29H2", "smiles": "OC1C(CCc2ccccc2)N(Cc3cccc4ccccc34)C(=O)N(Cc5cccc6ccccc56)C1Cc7ccccc7"}, {"compound_id": 3243971, "pref_name": "BENZENE, 1,1'-(1,3,3-TRIMETHYL-1-PROPENE-1,3-DIYL)BIS-", "inchikey": "VOOVDZMAQQVAEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20/c1-15(16-10-6-4-7-11-16)14-18(2,3)17-12-8-5-9-13-17/h4-14H,1-3H3/b15-14+", "smiles": "C/C(=CC(C)(C)c1ccccc1)/c1ccccc1"}, {"compound_id": 3451873, "pref_name": "N-(4-BROMOPHENYL)-2-(1-(4-NITROPHENYL)ETHYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "ZXCFBBISNVIGCE-VCHYOVAHSA-N", "inchi": "InChI=1S/C15H13BrN4O3/c1-10(11-2-8-14(9-3-11)20(22)23)18-19-15(21)17-13-6-4-12(16)5-7-13/h2-9H,1H3,(H2,17,19,21)/b18-10+", "smiles": "C\\C(=N/NC(=O)Nc1ccc(Br)cc1)\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3232540, "pref_name": "3-(ALLYLOXY)-2-BROMOPROPAN-1-OL", "inchikey": "LOESVTJXRAAZKI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11BrO2/c1-2-3-9-5-6(7)4-8/h2,6,8H,1,3-5H2", "smiles": "BrC(CO)COCC=C"}, {"compound_id": 3230345, "pref_name": "(1H)-BENZO[B]FLUORENE", "inchikey": "RZKOXMMPOZMIOS-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-6,8-11H,7H2", "smiles": "C=1C=CC2=CC3=C(C=C2C1)C=C4C3=CC=CC4"}, {"compound_id": 3224673, "pref_name": "CYHEPTROPINE", "inchikey": "NAWCPJNPSJBJGQ-YOFSQIOKSA-N", "inchi": "InChI=1S/C24H27NO2/c1-25-18-12-13-19(25)15-20(14-18)27-24(26)23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20?", "smiles": "CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3c4ccccc4CCc5ccccc35"}, {"compound_id": 3460278, "pref_name": "6-(2-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOLE", "inchikey": "RZQSGCXHBZSBTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4O2/c1-25-20-5-3-2-4-19(20)24-10-8-23(9-11-24)12-13-26-16-6-7-17-18(14-16)22-15-21-17/h2-7,14-15H,8-13H2,1H3,(H,21,22)", "smiles": "COc1ccccc1N2CCN(CCOc3ccc4nc[nH]c4c3)CC2"}, {"compound_id": 3452483, "pref_name": "DIETHYL 4-(4-((5-MERCAPTO-1,3,4-OXADIAZOL-2-YL)METHOXY)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "UHXGPJXTHYUAOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O6S/c1-5-28-20(26)17-12(3)23-13(4)18(21(27)29-6-2)19(17)14-7-9-15(10-8-14)30-11-16-24-25-22(32)31-16/h7-10,19,23H,5-6,11H2,1-4H3,(H,25,32)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCc3oc(S)nn3)cc2)C(=O)OCC)C"}, {"compound_id": 3455399, "pref_name": "6-METHOXY-2-PHENYL-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "JPBRCOLXWZJYFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3/c1-21-16-12-15(13-19-10-6-3-7-11-19)17(20)18(22-16)14-8-4-2-5-9-14/h2,4-5,8-9,12,16,18H,3,6-7,10-11,13H2,1H3", "smiles": "COC1OC(C(=O)C(=C1)CN2CCCCC2)c3ccccc3"}, {"compound_id": 3219381, "pref_name": "TETRAHYDRO-4-METHYL-2-PHENYL-2H-PYRAN", "inchikey": "GDAVABNCFOTAOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3", "smiles": "CC1CCOC(C1)c1ccccc1"}, {"compound_id": 3256739, "pref_name": "1H-THIOXANTHENO[2,1,9-DEF]ISOQUINOLINE-1,3(2H)-DIONE, 2-OCTADECYL-", "inchikey": "NCAMLNBWCAVCEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H61NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-37-35(38)29-23-22-28-27-20-17-18-21-31(27)40-32-25-24-30(36(37)39)33(29)34(28)32/h27-34H,2-26H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCN1C(=O)C2=CC=C3SC4=CC=CC=C4C4=CC=C(C1=O)C2=C34;CCCCCCCCCCCCCCCCCCN1C(=O)c2ccc3Sc4ccccc4c5ccc(C1=O)c2c35;CCCCCCCCCCCCCCCCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c2c34)c1=O"}, {"compound_id": 3448115, "pref_name": "(+/-)-(1S,3AS,4R,6AR)-4-(2,6-DIMETHOXYPHENOXY)-1-(3-(HYDROXYMETHYL)-7-METHOXY-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "ZLHBKNXQTWNAJT-PLNXDHSZSA-N", "inchi": "InChI=1S/C24H28O10/c1-27-16-5-4-6-17(28-2)22(16)34-23-24(26)12-32-21(15(24)11-31-23)14-7-20-19(8-18(14)29-3)30-10-13(9-25)33-20/h4-8,13,15,21,23,25-26H,9-12H2,1-3H3/t13?,15-,21-,23-,24-/m1/s1", "smiles": "COc1cccc(OC)c1O[C@H]2OC[C@@H]3[C@H](OC[C@]23O)c4cc5OC(CO)COc5cc4OC"}, {"compound_id": 3454344, "pref_name": "2-CHLORO-N-(2,3-DIMETHYLBENZOFURAN-4-YL)NICOTINAMIDE", "inchikey": "CXWUBLVLBMCKTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O2/c1-9-10(2)21-13-7-3-6-12(14(9)13)19-16(20)11-5-4-8-18-15(11)17/h3-8H,1-2H3,(H,19,20)", "smiles": "Cc1oc2cccc(NC(=O)c3cccnc3Cl)c2c1C"}, {"compound_id": 3455012, "pref_name": "8-(2-ISOPROPYL-4,6-DIMETHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "HWWWCRJYTDTLLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O3/c1-11(2)14-10-12(3)9-13(4)15(14)16-17(21)19-5-7-23-8-6-20(19)18(16)22/h9-11,16H,5-8H2,1-4H3", "smiles": "CC(C)c1cc(C)cc(C)c1C2C(=O)N3CCOCCN3C2=O"}, {"compound_id": 3427913, "pref_name": "4-(3-TRIFLUOROMETHYL-4H-CHROMENO[4,3-C]PYRAZOL-1-YL)-BENZENESULFONAMIDE ", "inchikey": "ARDUNDMCGGZTSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F3N3O3S/c18-17(19,20)16-13-9-26-14-4-2-1-3-12(14)15(13)23(22-16)10-5-7-11(8-6-10)27(21,24)25/h1-8H,9H2,(H2,21,24,25)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3COc4ccccc4c23)C(F)(F)F"}, {"compound_id": 2321581, "pref_name": "CESIUM", "inchikey": "TVFDJXOCXUVLDH-UHFFFAOYSA-N", "inchi": "InChI=1S/Cs", "smiles": "[Cs]"}, {"compound_id": 3211620, "pref_name": "BENZENAMINE, 4-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-N,N-DIETHYL-2,5-DIMETHOXY-", "inchikey": "KEMVMBHOGQWFSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN5O6/c1-5-22(6-2)14-10-16(29-3)13(9-17(14)30-4)20-21-18-12(19)7-11(23(25)26)8-15(18)24(27)28/h7-10H,5-6H2,1-4H3/b21-20+", "smiles": "CCN(CC)c1cc(OC)c(cc1OC)N=Nc1c(cc(cc1Cl)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3254955, "pref_name": "N-(4-(ETHYL(2-HYDROXYETHYL)AMINO)PHENYL)ACETAMIDE", "inchikey": "INEGKZLIDJIKES-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O2/c1-3-14(8-9-15)12-6-4-11(5-7-12)13-10(2)16/h4-7,15H,3,8-9H2,1-2H3,(H,13,16)", "smiles": "CCN(CCO)c1ccc(NC(=O)C)cc1"}, {"compound_id": 3244836, "pref_name": "[2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYL] HYDROGEN ADIPATE", "inchikey": "ZJRNXLJWZAVCCB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O7/c13-5-6-17-7-8-18-9-10-19-12(16)4-2-1-3-11(14)15/h13H,1-10H2,(H,14,15)", "smiles": "O=C(O)CCCCC(=O)OCCOCCOCCO"}, {"compound_id": 3242807, "pref_name": "P-BENZYLOXYBENZYL CHLORIDE", "inchikey": "OEBIVOHKFYSBPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2", "smiles": "OCc1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3202678, "pref_name": "FURAN, 2,2-[OXYBIS(METHYLENE)]BIS-", "inchikey": "YEQMNLGBLPBBNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2", "smiles": "C(OCc1occc1)c2occc2;C1=COC(=C1)COCC2=CC=CO2"}, {"compound_id": 3231502, "pref_name": "ETHYL HYDROGEN CYCLOHEXANE-1,2-DICARBOXYLATE", "inchikey": "XGRJGTBLDJAHTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)", "smiles": "CCOC(=O)C1CCCCC1C(O)=O;CCOC(=O)C1CCCCC1C([O-])=O"}, {"compound_id": 3230983, "pref_name": "(R)-N-METHYLSALSOLINOL", "inchikey": "RKMGOUZXGHZLBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2/h5-7,13-14H,3-4H2,1-2H3", "smiles": "CC1N(C)CCc2cc(O)c(O)cc12"}, {"compound_id": 3213690, "pref_name": "TERT-BUTYL N-HYDROXYCARBAMATE", "inchikey": "DRDVJQOGFWAVLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO3/c1-5(2,3)9-4(7)6-8/h8H,1-3H3,(H,6,7)", "smiles": "CC(C)(C)OC(=O)NO"}, {"compound_id": 3441854, "pref_name": "6-ETHYL-4-METHYL-2H-PYRAN-2-ONE", "inchikey": "OOJGOOZLZPDSGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-3-7-4-6(2)5-8(9)10-7/h4-5H,3H2,1-2H3", "smiles": "CCC1=CC(=CC(=O)O1)C"}, {"compound_id": 3256211, "pref_name": "2-METHOXY-5-NITROTROPONE", "inchikey": "SRVBIVSFLVFSAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c1-13-8-5-3-6(9(11)12)2-4-7(8)10/h2-5H,1H3", "smiles": "COc1ccc(ccc1=O)[N+](=O)[O-]"}, {"compound_id": 3257675, "pref_name": "(2Z)-[({2-[(E)-CARBOXY(METHOXYIMINO)METHYL]BENZYL}OXY)IMINO][3-(TRIFLUOROMETHYL)PHENYL]ACETIC ACID", "inchikey": "FNMBGDHYHINSHI-TYNPDKIBSA-N", "inchi": "InChI=1S/C19H15F3N2O6/c1-29-23-16(18(27)28)14-8-3-2-5-12(14)10-30-24-15(17(25)26)11-6-4-7-13(9-11)19(20,21)22/h2-9H,10H2,1H3,(H,25,26)(H,27,28)/b23-16+,24-15-", "smiles": "CON=C(C(O)=O)c1ccccc1CON=C(/C(O)=O)c1cccc(c1)C(F)(F)F"}, {"compound_id": 3443957, "pref_name": "N-(5-(METHYLTHIO)-1,3,4-THIADIAZOL-2-YL)-2-PHENYLQUINOLINE-4-CARBOXAMIDE", "inchikey": "HBBJXGXGECANHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4OS2/c1-25-19-23-22-18(26-19)21-17(24)14-11-16(12-7-3-2-4-8-12)20-15-10-6-5-9-13(14)15/h2-11H,1H3,(H,21,22,24)", "smiles": "CSc1nnc(NC(=O)c2cc(nc3ccccc23)c4ccccc4)s1"}, {"compound_id": 3228054, "pref_name": "3,5,5-TRIMETHYLHEXANAL", "inchikey": "WTPYRCJDOZVZON-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3", "smiles": "CC(CC=O)CC(C)(C)C"}, {"compound_id": 3460302, "pref_name": "1-(4-BROMOPHENYL)-2-(2-METHYL-1H-IMIDAZOL-1-YL)ETHANOL", "inchikey": "SDKMQQSXCIUDBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13BrN2O/c1-9-14-6-7-15(9)8-12(16)10-2-4-11(13)5-3-10/h2-7,12,16H,8H2,1H3", "smiles": "Cc1nccn1CC(O)c2ccc(Br)cc2"}, {"compound_id": 3232054, "pref_name": "C.I. SOLVENT RED 24", "inchikey": "RCTGMCJBQGBLKT-PAMTUDGESA-N", "inchi": "InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,27H,1-2H3/b26-25+,28-24-", "smiles": "Cc1ccccc1N=Nc1cc(C)c(N/N=C/2C(=O)C=Cc3ccccc23)cc1"}, {"compound_id": 3209028, "pref_name": "SIMETRYN", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)", "smiles": "CCNC1=NC(SC)=NC(NCC)=N1"}, {"compound_id": 3237757, "pref_name": "1-PHENYL-2-BENZYLAMINOPROPANE", "inchikey": "JLCDKDGHTWGGQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N/c1-14(12-15-8-4-2-5-9-15)17-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3", "smiles": "CC(Cc1ccccc1)NCc1ccccc1"}, {"compound_id": 3454239, "pref_name": "N'-BENZYL-N'-TERT-BUTYLBENZOHYDRAZIDE", "inchikey": "IWYDWHLYOHODPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O/c1-18(2,3)20(14-15-10-6-4-7-11-15)19-17(21)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3,(H,19,21)", "smiles": "CC(C)(C)N(Cc1ccccc1)NC(=O)c2ccccc2"}, {"compound_id": 3243308, "pref_name": "DI-SEC-BUTYLAMINE", "inchikey": "OBYVIBDTOCAXSN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3", "smiles": "CCC(C)NC(C)CC"}, {"compound_id": 3194370, "pref_name": "RHOIFOLIN", "inchikey": "RPMNUQRUHXIGHK-PYXJVEIZSA-N", "inchi": "InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1", "smiles": "CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O"}, {"compound_id": 3213562, "pref_name": "DIBUTYLHYDROXYLAMINE", "inchikey": "PAZXUKOJTOTKBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO/c1-3-5-7-9(10)8-6-4-2/h10H,3-8H2,1-2H3", "smiles": "CCCCN(O)CCCC"}, {"compound_id": 3248909, "pref_name": "O-A-D-GLUCOPYRANOSYL-(1<U+2192>6)-O-A-D-GLUCOPYRANOSYL-(1<U+2192>4)-D-GLUCOSE", "inchikey": "OWEGMIWEEQEYGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2", "smiles": "OCC1OC(OCC2OC(OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C2O)C(O)C(O)C1O"}, {"compound_id": 3441799, "pref_name": "(7S,8S,8'R)-3,3'-DIMETHOXY-7,9'-EPOXYLIGNANE-4,4',9-TRIOL", "inchikey": "MHXCIKYXNYCMHY-BXTJHSDWSA-N", "inchi": "InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15+,20+/m0/s1", "smiles": "COc1cc(C[C@H]2CO[C@@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O"}, {"compound_id": 2126332, "pref_name": "CP-461", "inchikey": "NVCAMOJXQVJSOM-XKZIYDEJSA-N", "inchi": "InChI=1S/C25H21FN2O/c1-17-22(13-18-9-11-27-12-10-18)21-8-7-20(26)14-24(21)23(17)15-25(29)28-16-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3,(H,28,29)/b22-13-", "smiles": "CC1=C(CC(=O)NCc2ccccc2)c2cc(F)ccc2/C1=C\\c1ccncc1"}, {"compound_id": 3221853, "pref_name": "ALLYL CHLORIDE", "inchikey": "OSDWBNJEKMUWAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2", "smiles": "ClCC=C"}, {"compound_id": 3261297, "pref_name": "ALLOCUPREIDE SODIUM", "inchikey": "MYBKTPCYKBHNTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2S/c1-2-6-12-11(16)13-9-5-3-4-8(7-9)10(14)15/h2-5,7H,1,6H2,(H,14,15)(H2,12,13,16)", "smiles": "[Na+].[Cu+].[O-]C(=O)c1cccc(NC(=S)[N-]CC=C)c1"}, {"compound_id": 3227131, "pref_name": "SODIUM DIBUTYLDITHIOCARBAMATE", "inchikey": "HUMLQUKVJARKRN-UHFFFAOYSA-M", "smiles": "[Na+].CCCCN(CCCC)C([S-])=S"}, {"compound_id": 3231351, "pref_name": "CHLORODIOCTYLALUMINIUM", "inchikey": "QRQUTSPLBBZERR-UHFFFAOYSA-M", "inchi": "InChI=1/2C8H17.Al.ClH/c2*1-3-5-7-8-6-4-2;;/h2*1,3-8H2,2H3;;1H/q;;+1;/p-1/rC16H34AlCl/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCC[Al](Cl)CCCCCCCC"}, {"compound_id": 3258833, "pref_name": "P-PHENYLAZOPHENOL", "inchikey": "BEYOBVMPDRKTNR-BUHFOSPRSA-N", "inchi": "InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,13H", "smiles": "O=C1C=CC(=NNc2ccccc2)C=C1"}, {"compound_id": 3196131, "pref_name": "5-BROMO-2-ETHOXYPYRIDINE", "inchikey": "WQXZKMUZWPUZGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8BrNO/c1-2-10-7-4-3-6(8)5-9-7/h3-5H,2H2,1H3", "smiles": "CCOc1ccc(Br)cn1"}, {"compound_id": 3227030, "pref_name": "KETOTIFEN N-GLUCURONIDE", "inchikey": "WLTPAELNPGRIGG-AQTBWJFISA-O", "inchi": "InChI=1S/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/p+1/b18-13-", "smiles": "C[N+]1(CC/C(=C/2c3ccccc3CC(=O)c3c2ccs3)/CC1)C1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3241862, "pref_name": "DIOCTADECYL FUMARATE", "inchikey": "XHSDDKAGJYJAQM-ULDVOPSXSA-N", "inchi": 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"SZQYQVHETQTNHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N2O8/c1-36-22-11-13-24(14-12-22)38-29(35)31(18-27(33)34)17-20-7-9-23(10-8-20)37-16-15-25-26(19-32)39-28(30-25)21-5-3-2-4-6-21/h2-14,32H,15-19H2,1H3,(H,33,34)", "smiles": "COc1ccc(cc1)OC(=O)N(Cc1ccc(cc1)OCCc1c(CO)oc(c2ccccc2)n1)CC(=O)O"}, {"compound_id": 3238412, "pref_name": "(2-NITROPHENYL)-PHOSPHORIC TRIAMIDE", "inchikey": "GDPVISFVPDYFPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13)", "smiles": "NP(N)(=O)NC1=CC=CC=C1[N+]([O-])=O"}, {"compound_id": 3437309, "pref_name": "6,6-DICYCLOHEXYL-3-METHOXY-3-(4-NITROPHENYL)-3,6-DIHYDRO-2H-PYRAN", "inchikey": "NVSYKAUHDZCIOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33NO4/c1-28-23(19-12-14-22(15-13-19)25(26)27)16-17-24(29-18-23,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h12-17,20-21H,2-11,18H2,1H3", "smiles": "COC1(COC(C=C1)(C2CCCCC2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3252567, "pref_name": "(1-PROPANYL-3-YLIDENE)TRIPHENOL", "inchikey": "CQOZJDNCADWEKH-UHFFFAOYSA-N", "inchi": "InChI=1/C21H20O3/c22-19-10-4-1-7-15(19)13-14-16(17-8-2-5-11-20(17)23)18-9-3-6-12-21(18)24/h1-12,16,22-24H,13-14H2", "smiles": "OC=1C=CC=CC1CCC(C=2C=CC=CC2O)C=3C=CC=CC3O"}, {"compound_id": 3434760, "pref_name": "2-EXO-HEXOXY-1,4-CINEOLE", "inchikey": "NRWGSFOQBIWMQN-FVQBIDKESA-N", "inchi": "InChI=1S/C16H28O3/c1-5-6-7-8-14(17)18-13-11-16(12(2)3)10-9-15(13,4)19-16/h12-13H,5-11H2,1-4H3/t13-,15-,16-/m1/s1", "smiles": "CCCCCC(=O)O[C@@H]1C[C@]2(CC[C@@]1(C)O2)C(C)C"}, {"compound_id": 3453571, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-1-METHYL-3-PROPYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "CANQQIFDBLHZEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN3O/c1-6-7-15-16(20)17(23(5)22-15)18(24)21-12-13-8-10-14(11-9-13)19(2,3)4/h8-11H,6-7,12H2,1-5H3,(H,21,24)", "smiles": "CCCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl"}, {"compound_id": 3257863, "pref_name": "7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE, 2,3-DIHYDRO-9-HYDROXY-", "inchikey": "GWDMSCZQYHAETO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-2,5,13H,3-4H2", "smiles": "Oc1c2oc(=O)ccc2cc2c1OCC2"}, {"compound_id": 3449066, "pref_name": "REL-(1R,6R)-3-(2-CHLORO-4-(METHYLSULFONYL)BENZOYL)BICYCLO[4.1.0]HEPTANE-2,4-DIONE", "inchikey": "WPFWRDLJWPPAJU-NIHIGFJPSA-N", "inchi": "InChI=1S/C15H13ClO5S/c1-22(20,21)8-2-3-9(11(16)6-8)14(18)13-12(17)5-7-4-10(7)15(13)19/h2-3,6-7,10,13H,4-5H2,1H3/t7-,10-,13?/m1/s1", "smiles": "CS(=O)(=O)c1ccc(C(=O)C2C(=O)C[C@H]3C[C@H]3C2=O)c(Cl)c1"}, {"compound_id": 3222798, "pref_name": "N-[2-CHLORO-3-(PHENYLIMINO)PROP-1-EN-1-YL]ANILINE", "inchikey": "RUZFGJKXFPPZJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2/c16-13(11-17-14-7-3-1-4-8-14)12-18-15-9-5-2-6-10-15/h1-12,17H", "smiles": "ClC(=CNc1ccccc1)C=Nc1ccccc1"}, {"compound_id": 3216501, "pref_name": "1,4-DIPHENYLCYCLOHEXANE-1,4-DIOL", "inchikey": "USAODBZLWPXYON-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O2/c19-17(15-7-3-1-4-8-15)11-13-18(20,14-12-17)16-9-5-2-6-10-16/h1-10,19-20H,11-14H2/t17-,18-", "smiles": "OC1(CCC(O)(CC1)c1ccccc1)c1ccccc1"}, {"compound_id": 3237525, "pref_name": "EICOSAPENTAENOIC ACID ETHYL ESTER", "inchikey": "SSQPWTVBQMWLSZ-AAQCHOMXSA-N", "inchi": "InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-", "smiles": "CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC"}, {"compound_id": 3215433, "pref_name": "(E)-OCTADEC-11-ENOIC ACID", "inchikey": "UWHZIFQPPBDJPM-BQYQJAHWSA-N", "inchi": "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)", "smiles": "O=C(O)CCCCCCCCCC=CCCCCCC"}, {"compound_id": 2319775, "pref_name": "ESTRONE SULFURIC ACID", "inchikey": "JKKFKPJIXZFSSB-CBZIJGRNSA-N", "inchi": "InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O"}, {"compound_id": 2127941, "pref_name": "PRX-08066", "inchikey": "RPYIKXHIQXRXEM-WLHGVMLRSA-N", "inchi": "InChI=1S/C19H17ClFN5S.C4H4O4/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22;5-3(6)1-2-4(7)8/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1+", "smiles": "N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3221637, "pref_name": "GLIPALAMIDE", "inchikey": "OUUYOZGHNAGYNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O3S/c1-9-3-5-11(6-4-9)19(17,18)14-12(16)15-10(2)7-8-13-15/h3-6,8,10H,7H2,1-2H3,(H,14,16)", "smiles": "CC1CC=NN1C(=O)N[S](=O)(=O)c2ccc(C)cc2"}, {"compound_id": 3213796, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(1,5,5-TRIMETHYL-6-OXO-2-BICYCLO[2.2.1]HEPTANYL)OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "FBICJHRJXRZSLK-NJPGAIFGSA-N", "inchi": "InChI=1S/C16H24O8/c1-15(2)6-4-7(16(3,5-6)14(15)22)23-13-10(19)8(17)9(18)11(24-13)12(20)21/h6-11,13,17-19H,4-5H2,1-3H3,(H,20,21)/t6?,7?,8-,9-,10+,11-,13?,16?/m0/s1", "smiles": "CC1(C)C2CC(C(C)(C2)C1=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3245362, "pref_name": "2-(4-CHLOROPHENOXY)-4-(DIMETHYLAMINO)BENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "QIMXDSJMVUABEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN3O/c1-18(2)11-5-8-13(17-16)14(9-11)19-12-6-3-10(15)4-7-12/h3-9H,1-2H3/q+1", "smiles": "F[B-](F)(F)F.CN(C)c1cc(Oc2ccc(Cl)cc2)c(cc1)[N+]#N"}, {"compound_id": 3207295, "pref_name": "4-FLUORO-5-OXO-2,4-BIS(TRIFLUOROMETHYL)-1,3-DIOXOLANE-2-CARBONYL FLUORIDE", "inchikey": "NVLMRLQANVCTOG-UHFFFAOYSA-N", "inchi": "InChI=1/C6F8O4/c7-1(15)4(6(12,13)14)17-2(16)3(8,18-4)5(9,10)11", "smiles": "O=C(F)C1(OC(=O)C(F)(O1)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3203627, "pref_name": "16BETA,17-EPOXY-3BETA-HYDROXY-17ALPHA-PREGN-5-EN-20-ONE", "inchikey": "UQVIXFCYKBWZPJ-YRQPXTNQSA-N", "inchi": "InChI=1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-,21-/m0/s1", "smiles": "CC(=O)[C@]12O[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C"}, {"compound_id": 3194237, "pref_name": "PROPANE, 2-ISOCYANATO-", "inchikey": "GSLTVFIVJMCNBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO/c1-4(2)5-3-6/h4H,1-2H3", "smiles": "CC(C)N=C=O"}, {"compound_id": 3237043, "pref_name": "BENZOYL CHLORIDE, 2,6-DIMETHOXY-", "inchikey": "NDXRPDJVAUCBOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO3/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3", "smiles": "COc1cccc(OC)c1C(=O)Cl"}, {"compound_id": 3232592, "pref_name": "INDOLINE, 5-NITRO-", "inchikey": "WJQWYAJTPPYORB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-2,5,9H,3-4H2", "smiles": "O=N(=O)c1ccc2c(c1)CCN2"}, {"compound_id": 3227036, "pref_name": "ALFENTANIL HYDROCHLORIDE [USAN:USP]", "inchikey": "YYESXRRYBUERKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32N6O3.ClH.H2O/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26;;/h6-10H,4-5,11-17H2,1-3H3;1H;1H2", "smiles": "O.Cl.CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O"}, {"compound_id": 3231386, "pref_name": "2,2-DICHLOROPROPANE", "inchikey": "ZEOVXNVKXIPWMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3", "smiles": "CC(C)(Cl)Cl"}, {"compound_id": 2133986, "pref_name": "DIPHENHYDRAMINE", "inchikey": "ZZVUWRFHKOJYTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3", "smiles": "CN(C)CCOC(c1ccccc1)c1ccccc1"}, {"compound_id": 3260329, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-TETRACOSAOXATETRAHEPTACONTANE-1,74-DIOL", "inchikey": "KQVYYDYNKAKTBP-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 3212028, "pref_name": "1-PYRENEBUTANOIC ACID", "inchikey": "QXYRRCOJHNZVDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22)", "smiles": "OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34"}, {"compound_id": 3222467, "pref_name": "<U+03B3>-METHOXYBENZENEBUTYRONITRILE", "inchikey": "NBSOTRJRBXRKLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO/c1-13-11(8-5-9-12)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8H2,1H3", "smiles": "N#CCCC(OC)C=1C=CC=CC1"}, {"compound_id": 3448381, "pref_name": "S,S'-4-[1-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]-BIS(ISOPROPYLTHIOCARBAMATE)", "inchikey": "CDOHXILNNSWYCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29N3O2S2/c1-10(2)15-13(18)20-8-7-12(9-17(5)6)21-14(19)16-11(3)4/h10-12H,7-9H2,1-6H3,(H,15,18)(H,16,19)", "smiles": "CC(C)NC(=O)SCCC(CN(C)C)SC(=O)NC(C)C"}, {"compound_id": 3222484, "pref_name": "6,7-DIMETHYL-1H-INDENE", "inchikey": "OOOBGDSHHYTWFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12/c1-8-6-7-10-4-3-5-11(10)9(8)2/h3-4,6-7H,5H2,1-2H3", "smiles": "Cc1c(C)c2c(C=CC2)cc1"}, {"compound_id": 3434898, "pref_name": "N-(TRANS-CINNAMOYL)HEXAMETHLENEIMINE", "inchikey": "WHZDUEFIOHTVLZ-ZHACJKMWSA-N", "inchi": "InChI=1S/C15H19NO/c17-15(16-12-6-1-2-7-13-16)11-10-14-8-4-3-5-9-14/h3-5,8-11H,1-2,6-7,12-13H2/b11-10+", "smiles": "O=C(\\C=C\\c1ccccc1)N2CCCCCC2"}, {"compound_id": 3205640, "pref_name": "(((PERFLUORODECYL)ETHYLSULPHONYL)METHYLAMINO)ETHYL ACRYLATE", "inchikey": "VFAOZLUVVQQCPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F21NO4S/c1-3-8(41)44-6-5-40(2)45(42,43)7-4-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h3H,1,4-7H2,2H3", "smiles": "C(N([S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C=C"}, {"compound_id": 3206411, "pref_name": "CHLORTHIOPHOS", "inchikey": "SBLPWPLKGFWLKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Cl2O3PS2/c1-4-14-17(18,15-5-2)16-8-6-9(12)11(13)10(7-8)19-3/h6-7H,4-5H2,1-3H3", "smiles": "CCOP(=S)(OCC)Oc1cc(Cl)c(Cl)c(SC)c1"}, {"compound_id": 3197414, "pref_name": "CHLORDIMORINE", "inchikey": "UXHRUDKGYGPMIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClNO2/c20-18-15-17(16-5-2-1-3-6-16)7-8-19(18)23-12-4-9-21-10-13-22-14-11-21/h1-3,5-8,15H,4,9-14H2", "smiles": "Clc1cc(ccc1OCCCN2CCOCC2)c3ccccc3"}, {"compound_id": 3434143, "pref_name": "(S)-1-(3-(4-CHLOROPHENYL)PENTYL)-1H-1,2,4-TRIAZOLE ", "inchikey": "FGAHRGKCLCDNNS-NSHDSACASA-N", "inchi": "InChI=1S/C13H16ClN3/c1-2-11(7-8-17-10-15-9-16-17)12-3-5-13(14)6-4-12/h3-6,9-11H,2,7-8H2,1H3/t11-/m0/s1", "smiles": "CC[C@@H](CCn1cncn1)c2ccc(Cl)cc2"}, {"compound_id": 3449369, "pref_name": "7-METHYL-2-PHENYL-4H-PYRAZOLO[1,5-C][1,3,5]THIADIAZIN-4-ONE", "inchikey": "OPCDSQILBFYBPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3OS/c1-8-7-10-13-11(9-5-3-2-4-6-9)17-12(16)15(10)14-8/h2-7H,1H3", "smiles": "Cc1cc2N=C(SC(=O)n2n1)c3ccccc3"}, {"compound_id": 3445832, "pref_name": "1-(2-BROMOPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)THIOUREA", "inchikey": "QNYGOUBFMKFLGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BrN3S2/c19-13-7-3-4-8-14(13)20-17(23)22-18-21-16-12-6-2-1-5-11(12)9-10-15(16)24-18/h1-10H,(H2,20,21,22,23)", "smiles": "Brc1ccccc1NC(=S)Nc2nc3c(ccc4ccccc34)s2"}, {"compound_id": 3228227, "pref_name": "PYRROLIDINE, 1-(2-ETHOXY-4-NITROPHENYL)-", "inchikey": "KJWAQCRRFKAAIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O3/c1-2-17-12-9-10(14(15)16)5-6-11(12)13-7-3-4-8-13/h5-6,9H,2-4,7-8H2,1H3", "smiles": "CCOc1c(ccc(c1)[N+](=O)[O-])N1CCCC1"}, {"compound_id": 3450472, "pref_name": "3,9-DICHLORO-2,8-DIFLUORO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "XHOBNYBKRCWRSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2F2N2/c16-10-3-14-8(1-12(10)18)5-20-7-21(14)6-9-2-13(19)11(17)4-15(9)20/h1-4H,5-7H2", "smiles": "Fc1cc2CN3CN(Cc4cc(F)c(Cl)cc34)c2cc1Cl"}, {"compound_id": 3241948, "pref_name": "DOXERCALCIFEROL", "inchikey": "HKXBNHCUPKIYDM-HBZIUUSASA-N", "inchi": "InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12+/t19-,20+,24+,25+,26-,27-,28+/m0/s1", "smiles": "C=C1/C(=C/C=C2CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O"}, {"compound_id": 3429510, "pref_name": "(S)-2-(5-(3-(4-(BENZO[D]THIAZOL-2-YL)-2-METHOXYPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "UBZORZBZKNRJFC-IBGZPJMESA-N", "inchi": "InChI=1S/C28H27NO5S/c1-32-25-16-20(28-29-23-5-2-3-6-26(23)35-28)9-12-24(25)34-14-4-13-33-21-10-11-22-18(15-21)7-8-19(22)17-27(30)31/h2-3,5-6,9-12,15-16,19H,4,7-8,13-14,17H2,1H3,(H,30,31)/t19-/m0/s1", "smiles": "COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc5ccccc5s4"}, {"compound_id": 3209139, "pref_name": "3-[4,5-DIHYDRO-4-[(2-METHOXY-P-TOLYL)AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONAMIDE", "inchikey": "WGIUGLIAGCYZFY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H19N5O4S/c1-11-7-8-15(16(9-11)27-3)20-21-17-12(2)22-23(18(17)24)13-5-4-6-14(10-13)28(19,25)26/h4-10,17H,1-3H3,(H2,19,25,26)", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=C(C=C2OC)C)C3=CC=CC(=C3)S(=O)(=O)N"}, {"compound_id": 2126248, "pref_name": "CICLOPIROX OLAMINE", "inchikey": "MBRHNTMUYWQHMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2.C2H7NO/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10,15H,2-6H2,1H3;4H,1-3H2", "smiles": "Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO"}, {"compound_id": 3460830, "pref_name": "BUTANE-1,4-DIAMINO-N,N'-DIYL-4,4'-BIS(2,3-DIMETHYL-5,6,7,8-TETRAHYDROTHIENO[2,3-B]QUINOLINE", "inchikey": "FCHGCBLWPWESAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H38N4S2/c1-17-19(3)35-29-25(17)27(21-11-5-7-13-23(21)33-29)31-15-9-10-16-32-28-22-12-6-8-14-24(22)34-30-26(28)18(2)20(4)36-30/h5-16H2,1-4H3,(H,31,33)(H,32,34)", "smiles": "Cc1sc2nc3CCCCc3c(NCCCCNc4c5CCCCc5nc6sc(C)c(C)c46)c2c1C"}, {"compound_id": 2128069, "pref_name": "RIVIPANSEL", "inchikey": "VXBNTHRZPJLRSS-PTCSXESPSA-N", "inchi": "InChI=1S/C58H74N6O31S3/c1-27-45(69)47(71)48(72)56(90-27)95-49-35(62-53(74)36-23-41(66)64-58(78)63-36)19-31(20-37(49)92-57-51(94-55(77)29-10-6-3-7-11-29)50(46(70)39(24-65)93-57)91-38(54(75)76)16-28-8-4-2-5-9-28)52(73)60-13-12-59-42(67)25-88-14-15-89-26-43(68)61-34-21-32(96(79,80)81)17-30-18-33(97(82,83)84)22-40(44(30)34)98(85,86)87/h3,6-7,10-11,17-18,21-23,27-28,31,35,37-39,45-51,56-57,65,69-72H,2,4-5,8-9,12-16,19-20,24-26H2,1H3,(H,59,67)(H,60,73)(H,61,68)(H,62,74)(H,75,76)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H2,63,64,66,78)/t27-,31+,35-,37+,38-,39+,45+,46-,47+,48-,49+,50-,51+,56-,57+/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@@H](C(=O)NCCNC(=O)COCCOCC(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)C[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3212204, "pref_name": "1-(2-CHLOROETHYL)-2-(TRIFLUOROMETHYL)BENZENE", "inchikey": "YCNNNSKOYTXTQL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8ClF3/c10-6-5-7-3-1-2-4-8(7)9(11,12)13/h1-4H,5-6H2", "smiles": "FC(F)(F)C=1C=CC=CC1CCCl"}, {"compound_id": 3214273, "pref_name": "2-ETHYLHEXYL 10-ETHYL-4,4-DIMETHYL-7-OXO-8-OXA-3,5-DITHIA-4-STANNATETRADECANOATE", "inchikey": "YAHBZWSDRFSFOO-UHFFFAOYSA-L", "inchi": "InChI=1/2C10H20O2S.2CH3.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;;;/h2*9,13H,3-8H2,1-2H3;2*1H3;/q;;;;+2/p-2/rC22H44O4S2Sn/c1-7-11-13-19(9-3)15-25-21(23)17-27-29(5,6)28-18-22(24)26-16-20(10-4)14-12-8-2/h19-20H,7-18H2,1-6H3", "smiles": "O=C(OCC(CC)CCCC)CS[Sn](SCC(=O)OCC(CC)CCCC)(C)C"}, {"compound_id": 3198435, "pref_name": "PYRIDINE N-OXIDE", "inchikey": "DEINLRGVTJVCOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6NO/c7-6-4-2-1-3-5-6/h1-5,7H/q+1", "smiles": "c1cc[n+](cc1)O"}, {"compound_id": 3432315, "pref_name": "2-AMINO-1,3,4-THIADIAZOLE ", "inchikey": "QUKGLNCXGVWCJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)", "smiles": "Nc1nncs1"}, {"compound_id": 3218890, "pref_name": "UNDECYL 5-OXO-L-PROLINATE", "inchikey": "XWCIHBWSVCHGIS-AWEZNQCLSA-N", "inchi": "InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-13-20-16(19)14-11-12-15(18)17-14/h14H,2-13H2,1H3,(H,17,18)/t14-/m1/s1", "smiles": "CCCCCCCCCCCOC(=O)C1CCC(=O)N1"}, {"compound_id": 3450049, "pref_name": "1,3,4,6-TETRA-O-ACETYL-2-DEOXY-2-N,N,NDIMETHYLHEXYLAMINO-D-GLUCOSE", "inchikey": "FMMBXNBGMXYFKT-HDKZTWHISA-N", "inchi": "InChI=1S/C22H36NO9/c1-13(24)28-12-18-20(29-14(2)25)21(30-15(3)26)19(22(32-18)31-16(4)27)23(5,6)17-10-8-7-9-11-17/h17-22H,7-12H2,1-6H3/q+1/t18-,19-,20-,21-,22?/m1/s1", "smiles": "CC(=O)OC[C@H]1OC(OC(=O)C)[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)[N+](C)(C)C2CCCCC2"}, {"compound_id": 3213471, "pref_name": "(E)-TETRADEC-12-ENYL ACETATE", "inchikey": "CRJBZFQLVNBSHX-ONEGZZNKSA-N", "inchi": "InChI=1/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCC=CC)C"}, {"compound_id": 3258268, "pref_name": "10-HYDROXY-ZALTOPROFEN", "inchikey": "LKGZEJBRWPSWLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10,14,18H,9H2,1H3,(H,19,20)", "smiles": "CC(c1ccc2c(c1)CC(c1ccccc1S2)O)C(=O)O"}, {"compound_id": 3213993, "pref_name": "3-(3-ETHYL-4-PIPERIDYL)-1-[6-[(1-METHYLHEPTYL)OXY]-3-QUINOLYL]PROPAN-1-ONE MONOHYDROCHLORIDE", "inchikey": "AGWXHINPZOQOJD-UHFFFAOYSA-N", "inchi": "InChI=1/C27H40N2O2.ClH/c1-4-6-7-8-9-20(3)31-25-11-12-26-23(17-25)16-24(19-29-26)27(30)13-10-22-14-15-28-18-21(22)5-2;/h11-12,16-17,19-22,28H,4-10,13-15,18H2,1-3H3;1H", "smiles": "Cl.O=C(C1=CN=C2C=CC(OC(C)CCCCCC)=CC2=C1)CCC3CCNCC3CC"}, {"compound_id": 2319492, "pref_name": "AVIBACTAM SODIUM", "inchikey": "RTCIKUMODPANKX-JBUOLDKXSA-M", "inchi": "InChI=1S/C7H11N3O6S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4-,5+;/m1./s1", "smiles": "NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]"}, {"compound_id": 3193116, "pref_name": "DL-2-(4-CHLOROPHENYL)PROPANOIC ACID", "inchikey": "YOZILQVNIWNPFP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9ClO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)", "smiles": "O=C(O)C(C1=CC=C(Cl)C=C1)C"}, {"compound_id": 2124067, "pref_name": "FUROSEMIDE", "inchikey": "ZZUFCTLCJUWOSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)", "smiles": "NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl"}, {"compound_id": 3252049, "pref_name": "1-AMINO-4-[[(DIMETHYLAMINO)METHYL]ANILINO]ANTHRAQUINONE", "inchikey": "KDJPCYAZURWAFR-UHFFFAOYSA-N", "inchi": "InChI=1/C23H21N3O2/c1-26(2)13-14-7-3-6-10-18(14)25-19-12-11-17(24)20-21(19)23(28)16-9-5-4-8-15(16)22(20)27/h3-12,25H,13,24H2,1-2H3", "smiles": "CN(C)Cc1ccccc1Nc2ccc(N)c3C(=O)c4ccccc4C(=O)c23"}, {"compound_id": 3455228, "pref_name": "(R)-INDANOFAN", "inchikey": "PMAAYIYCDXGUAP-FQEVSTJZSA-N", "inchi": "InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3/t20-/m0/s1", "smiles": "CCC1(C[C@]2(CO2)c3cccc(Cl)c3)C(=O)c4ccccc4C1=O"}, {"compound_id": 3220723, "pref_name": "N-(2-HYDROXY-1,1-DIMETHYLETHYL)-2-ISOBUTYL-3-METHYLVALERAMIDE", "inchikey": "CFTZGPRXGIWVIV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H29NO2/c1-7-11(4)12(8-10(2)3)13(17)15-14(5,6)9-16/h10-12,16H,7-9H2,1-6H3,(H,15,17)", "smiles": "O=C(NC(C)(C)CO)C(CC(C)C)C(C)CC"}, {"compound_id": 3221061, "pref_name": "2,3,4,6-TETRABROMOBIPHENYL", "inchikey": "XHVQAQZZPWSOSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-8-6-9(14)11(15)12(16)10(8)7-4-2-1-3-5-7/h1-6H", "smiles": "BrC1=CC(Br)=C(C(Br)=C1Br)C1=CC=CC=C1"}, {"compound_id": 3225420, "pref_name": "5-AMINO-2,4-DIHYDRO-4-METHYL-2-[4-(METHYLSULPHONYL)PHENYL]-3H-PYRAZOL-3-ONE", "inchikey": "GAWHRVNMHWCETC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13N3O3S/c1-7-10(12)13-14(11(7)15)8-3-5-9(6-4-8)18(2,16)17/h3-7H,1-2H3,(H2,12,13)", "smiles": "O=C1N(N=C(N)C1C)C2=CC=C(C=C2)S(=O)(=O)C"}, {"compound_id": 3197283, "pref_name": "MERCUDERAMIDE", "inchikey": "PUSWWQLIFKXNQJ-UHFFFAOYSA-M", "inchi": "InChI=1/C12H14NO5.Hg.H2O/c1-8(14)6-13-12(17)9-4-2-3-5-10(9)18-7-11(15)16;;/h2-5,8,14H,1,6-7H2,(H,13,17)(H,15,16);;1H2/q;+1;/p-1/rC12H15HgNO6/c15-8(5-13-19)6-14-12(18)9-3-1-2-4-10(9)20-7-11(16)17/h1-4,8,15,19H,5-7H2,(H,14,18)(H,16,17)", "smiles": "O[Hg]CC(O)CNC(=O)c1ccccc1OCC(=O)O"}, {"compound_id": 3449841, "pref_name": "(S)-1-(4-HEPTYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "PORFKIBELJBSIB-SFHVURJKSA-N", "inchi": "InChI=1S/C22H30N2O/c1-3-4-5-6-8-11-19-14-16-21(17-15-19)24-22(25)23-18(2)20-12-9-7-10-13-20/h7,9-10,12-18H,3-6,8,11H2,1-2H3,(H2,23,24,25)/t18-/m0/s1", "smiles": "CCCCCCCc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1"}, {"compound_id": 3197652, "pref_name": "3-METHYL-2-(PENTYLOXY)CYCLOPENT-2-EN-1-ONE", "inchikey": "YZNBCHMWGPMYIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-3-4-5-8-13-11-9(2)6-7-10(11)12/h3-8H2,1-2H3", "smiles": "CCCCCOC1=C(C)CCC1=O"}, {"compound_id": 3247638, "pref_name": "DITOPHAL", "inchikey": "DWGXUDUOJPYAOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2S2/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCSC(=O)c1cccc(c1)C(=O)SCC"}, {"compound_id": 2319126, "pref_name": "SETOGEPRAM", "inchikey": "PEGQOIGYZLJMIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15/h5,7-9H,2-4,6,10H2,1H3,(H,14,15)", "smiles": "CCCCCc1cccc(CC(=O)O)c1"}, {"compound_id": 3446993, "pref_name": "N-(7-CHLOROQUINOLIN-8-YL)-5-METHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "LSMMKKYNTPOQHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN6O2S/c1-9-6-8-22-14(18-9)19-15(20-22)25(23,24)21-13-11(16)5-4-10-3-2-7-17-12(10)13/h2-8,21H,1H3", "smiles": "Cc1ccn2nc(nc2n1)S(=O)(=O)Nc3c(Cl)ccc4cccnc34"}, {"compound_id": 3212842, "pref_name": "BIS(TRICHLOROMETHYL)SULFONE", "inchikey": "YBNLWIZAWPBUKQ-UHFFFAOYSA-N", "inchi": 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{"compound_id": 2320915, "pref_name": "CORTIVAZOL", "inchikey": "RKHQGWMMUURILY-UHRZLXHJSA-N", "inchi": "InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3453524, "pref_name": "CIS-(E)-ETHYL 4-(5-((4R,5S,E)-5-HYDROXY-4-METHYLHEX-2-ENYL)-1,3-DIOXAN-2-YL)-3-METHYLBUT-2-ENOATE", "inchikey": "ZRZIZJJZFSFUKE-GJZSMEHLSA-N", "inchi": "InChI=1S/C18H30O5/c1-5-21-17(20)9-13(2)10-18-22-11-16(12-23-18)8-6-7-14(3)15(4)19/h6-7,9,14-16,18-19H,5,8,10-12H2,1-4H3/b7-6+,13-9+/t14-,15+,16-,18-/m1/s1", "smiles": "CCOC(=O)\\C=C(/C)\\C[C@@H]1OC[C@@H](C\\C=C\\[C@@H](C)[C@H](C)O)CO1"}, {"compound_id": 3249740, "pref_name": "2,4,6-TRINITRO-M-TOLUIDINE", "inchikey": 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"InChI=1S/C25H28N2O4/c1-14(28)26-25-21-6-5-9-27(21)13-20-19-12-23(31-4)22(30-3)11-18(19)17-10-15(29-2)7-8-16(17)24(20)25/h7-8,10-12,21,25H,5-6,9,13H2,1-4H3,(H,26,28)/t21-,25+/m0/s1", "smiles": "COc1ccc2c3[C@H](NC(=O)C)[C@@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3242756, "pref_name": "SODIUM 2-OCTYLDODECYL SULPHATE", "inchikey": "YVYSGBVJJBSTII-UHFFFAOYSA-M", "inchi": "InChI=1/C20H42O4S.Na/c1-3-5-7-9-11-12-14-16-18-20(19-24-25(21,22)23)17-15-13-10-8-6-4-2;/h20H,3-19H2,1-2H3,(H,21,22,23);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OCC(CCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3447357, "pref_name": "22,23-DIHYDRO-7-OXO-11,20-DIMETHOXYAZADIRACHTIN", "inchikey": "AHWGXQQNXMJTCM-HQSXHPMYSA-N", "inchi": "InChI=1S/C37H48O16/c1-10-17(2)26(40)51-20-14-21(50-18(3)38)34(28(41)43-6)15-48-23-24(34)33(20)16-49-36(46-9,29(42)44-7)27(33)31(4,25(23)39)37-22-13-19(32(37,5)53-37)35(45-8)11-12-47-30(35)52-22/h10,19-24,27,30H,11-16H2,1-9H3/b17-10+/t19-,20+,21-,22+,23-,24-,27+,30+,31-,32+,33+,34+,35+,36+,37+/m1/s1", "smiles": "COC(=O)[C@]12CO[C@@H]3[C@@H]1[C@]4(CO[C@@](OC)([C@H]4[C@@](C)(C3=O)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OCC[C@]78OC)C(=O)OC)[C@H](C[C@H]2OC(=O)C)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3224913, "pref_name": "2,6,6-TRIMETHYL-2-HYDROXYCYCLOHEXANONE", "inchikey": "FWCGLHYHGUHPRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3", "smiles": "CC1(C)CCCC(C)(O)C1=O"}, {"compound_id": 3445714, "pref_name": "2-(NAPHTHALEN-1-YLOXY)-N'-(1-(4-NITROPHENYL)ETHYLIDENE)ACETOHYDRAZIDE", "inchikey": "RBZFDUNMGFVLPJ-KGENOOAVSA-N", "inchi": "InChI=1S/C20H17N3O4/c1-14(15-9-11-17(12-10-15)23(25)26)21-22-20(24)13-27-19-8-4-6-16-5-2-3-7-18(16)19/h2-12H,13H2,1H3,(H,22,24)/b21-14+", "smiles": "C\\C(=N/NC(=O)COc1cccc2ccccc12)\\c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3434450, "pref_name": "SPIROTETRAMAT", "inchikey": "CLSVJBIHYWPGQY-GGYDESQDSA-N", "inchi": "InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+", "smiles": "CCOC(=O)OC1=C(C(=O)N[C@@]12CC[C@@H](CC2)OC)c3cc(C)ccc3C"}, {"compound_id": 3194649, "pref_name": "BENSULIDE", "inchikey": "RRNIZKPFKNDSRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3", "smiles": "CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1"}, {"compound_id": 3244289, "pref_name": "3-(PERFLUORO(11-METHYLDODECYL))-2-HYDROXYPROPYL DIHYDROGEN PHOSPHATE", "inchikey": "NZFUNOLSROCOSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8F27O5P/c17-4(18,1-3(44)2-48-49(45,46)47)6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)13(34,35)11(30,31)9(26,27)7(22,23)5(19,15(38,39)40)16(41,42)43/h3,44H,1-2H2,(H2,45,46,47)", "smiles": "C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(CO[P](=O)(O)O)O"}, {"compound_id": 3198716, "pref_name": "4-TERT-BUTYLBENZO-15-CROWN-5", "inchikey": "LNNVNAOXLAULPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O5/c1-18(2,3)15-4-5-16-17(14-15)23-13-11-21-9-7-19-6-8-20-10-12-22-16/h4-5,14H,6-13H2,1-3H3", "smiles": "CC(C)(C)C1=CC2=C(C=C1)OCCOCCOCCOCCO2"}, {"compound_id": 3237853, "pref_name": "CORONENE", "inchikey": "VPUGDVKSAQVFFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H", "smiles": "c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61"}, {"compound_id": 3243827, "pref_name": "2,5-DIETHYL-1,3,4-THIADIAZOLE", "inchikey": "BXVZVOBTUSLCIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2S/c1-3-5-7-8-6(4-2)9-5/h3-4H2,1-2H3", "smiles": "CCc1nnc(CC)s1"}, {"compound_id": 3243174, "pref_name": "P-PROPYLPHENYL ACETATE", "inchikey": "NAFYQPWOHMIWTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-3-4-10-5-7-11(8-6-10)13-9(2)12/h5-8H,3-4H2,1-2H3", "smiles": "CCCc1ccc(OC(=O)C)cc1"}, {"compound_id": 3245572, "pref_name": "3,3'-(DECANE-1,10-DIYL)BIS(BENZOTHIAZOLIUM) DIBROMIDE", "inchikey": "JIZYPFRCBQPFGJ-UHFFFAOYSA-L", "inchi": "InChI=1/C24H30N2S2.2BrH/c1(3-5-11-17-25-19-27-23-15-9-7-13-21(23)25)2-4-6-12-18-26-20-28-24-16-10-8-14-22(24)26;;/h7-10,13-16,19-20H,1-6,11-12,17-18H2;2*1H/q+2;;/p-2", "smiles": "[Br-].[Br-].C(CCCCC[n+]1csc2ccccc12)CCCC[n+]3csc4ccccc34"}, {"compound_id": 3256412, "pref_name": "CRYPTOPINE", "inchikey": "XPOJSWHIKCNLEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3", "smiles": "COc1c(OC)cc2c(CCN(C)Cc3c4OCOc4ccc3CC2=O)c1"}, {"compound_id": 3260551, "pref_name": "(R)-TRANS-PINANE", "inchikey": "XOKSLPVRUOBDEW-IWSPIJDZSA-N", "inchi": "InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m1/s1", "smiles": "C[C@@H]1CC[C@@H]2C[C@H]1C2(C)C"}, {"compound_id": 3200175, "pref_name": "METABOLITE F4 OF BENALAXYL-M", "inchikey": "PMBDRAYGASKWPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO3/c1-8-6-5-7-9(2)12(8)14(11(4)15)10(3)13(16)17/h5-7,10H,1-4H3,(H,16,17)", "smiles": "CC(N(C(C)=O)c1c(C)cccc1C)C(O)=O"}, {"compound_id": 3228353, "pref_name": "1,4-DIPHENYLPIPERAZINE", "inchikey": "LLZRSOPHIGKISM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-10H,11-14H2", "smiles": "C1CN(CCN1c1ccccc1)c1ccccc1"}, {"compound_id": 2125553, "pref_name": "TRYPAN BLUE", "inchikey": "ZBNARPCCDMHDDV-HVMBLDELSA-N", "inchi": "InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+", "smiles": "Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O"}, {"compound_id": 3453916, "pref_name": "METHYL 2-METHOXY-2-(3-(M-TOLYLOXYMETHYL)PHENYL)ACETATE", "inchikey": "IGXGPEAKSRRDIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O4/c1-13-6-4-9-16(10-13)22-12-14-7-5-8-15(11-14)17(20-2)18(19)21-3/h4-11,17H,12H2,1-3H3", "smiles": "COC(C(=O)OC)c1cccc(COc2cccc(C)c2)c1"}, {"compound_id": 3239569, "pref_name": "PERFLUORO(3,3'-(PIPERAZINE-1,4-DIYL)DIPROPANOIC ACID)", "inchikey": "ATEOLKSFBUQJLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H2F16N2O4/c11-3(12,1(29)30)5(15,16)27-7(19,20)9(23,24)28(10(25,26)8(27,21)22)6(17,18)4(13,14)2(31)32/h(H,29,30)(H,31,32)", "smiles": "OC(=O)C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(O)=O)C(F)(F)C1(F)F"}, {"compound_id": 3239860, "pref_name": "C16 ALCOHOL, PREDOMINATELY LINEAR 26 EO", "inchikey": "KAXRFMDRUNKWIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C68H138O27/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-70-19-21-72-23-25-74-27-29-76-31-33-78-35-37-80-39-41-82-43-45-84-47-49-86-51-53-88-55-57-90-59-61-92-63-65-94-67-68-95-66-64-93-62-60-91-58-56-89-54-52-87-50-48-85-46-44-83-42-40-81-38-36-79-34-32-77-30-28-75-26-24-73-22-20-71-18-16-69/h69H,2-68H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3209556, "pref_name": "8-FLUOROSULFONYLPERFLUORO(2,5-DIMETHYL-3,6-DIOXAOCTANOYL) FLUORIDE", "inchikey": "KKFBQYPRBYZJNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F16O5S/c9-1(25)2(10,4(12,13)14)28-6(18,19)3(11,5(15,16)17)29-7(20,21)8(22,23)30(24,26)27", "smiles": "FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)S(F)(=O)=O)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3239845, "pref_name": "EINECS 304-420-8", "inchikey": "NACLRLKJUHDKIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C62H70N4O2/c1-3-5-7-9-11-13-15-33-47-67-55-45-31-29-43-53(55)61-63-59(51-39-25-19-26-40-51)60(52-41-27-20-28-42-52)66(61)62(54-44-30-32-46-56(54)68-48-34-16-14-12-10-8-6-4-2)64-57(49-35-21-17-22-36-49)58(65-62)50-37-23-18-24-38-50/h17-32,35-46H,3-16,33-34,47-48H2,1-2H3", "smiles": "CCCCCCCCCCOc1c(cccc1)c1nc(c(n1C1(N=C(C(=N1)c1ccccc1)c1ccccc1)c1c(OCCCCCCCCCC)cccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3427750, "pref_name": "CARBOQUONE", "inchikey": "SHHKQEUPHAENFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)", "smiles": "COC(COC(=O)N)C1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)C"}, {"compound_id": 3122928, "pref_name": "PEMETREXED TROMETHAMINE", "inchikey": "DUORKVZYABUEHW-AHJYMZSGSA-N", "inchi": "InChI=1S/C20H21N5O6.2C4H11NO3.2H2O/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;2*5-4(1-6,2-7)3-8;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);2*6-8H,1-3,5H2;2*1H2/t13-;;;;/m0..../s1", "smiles": "NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O"}, {"compound_id": 3443064, "pref_name": "N,N'-BIS-1,1-DIOXOBENZO[D]ISOTHIAZOL-3-YLETHYLENE-1,2-DIAMINE", "inchikey": "WAFOYJOIKYGOCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O4S2/c21-25(22)13-7-3-1-5-11(13)15(19-25)17-9-10-18-16-12-6-2-4-8-14(12)26(23,24)20-16/h1-8H,9-10H2,(H,17,19)(H,18,20)", "smiles": "O=S1(=O)N=C(NCCNC2=NS(=O)(=O)c3ccccc23)c4ccccc14"}, {"compound_id": 3446338, "pref_name": "ETHYL 4-(3'-METHOXYPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "YEOSDPFLUUZWNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O3/c1-3-29-22(27)19-13-23-21-18(14-24-26(21)16-9-5-4-6-10-16)20(19)25-15-8-7-11-17(12-15)28-2/h4-14H,3H2,1-2H3,(H,23,25)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4cccc(OC)c4"}, {"compound_id": 2127553, "pref_name": "NIRAPARIB", "inchikey": "PCHKPVIQAHNQLW-CQSZACIVSA-N", "inchi": "InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1", "smiles": "NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12"}, {"compound_id": 3259576, "pref_name": "BEPIASTINE", "inchikey": "ZEWJVHFRQFCLFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3OS/c1-18(2)10-11-19-13-7-3-4-8-14(13)21-15-12(16(19)20)6-5-9-17-15/h3-9H,10-11H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccnc2Sc3ccccc13"}, {"compound_id": 3429506, "pref_name": "(S)-2-(5-(3-(4-(4-METHOXYPYRIDIN-3-YL)PHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "HVUXJWMRVBQKNL-FQEVSTJZSA-N", "inchi": "InChI=1S/C26H27NO5/c1-30-25-11-12-27-17-24(25)18-5-7-21(8-6-18)31-13-2-14-32-22-9-10-23-19(15-22)3-4-20(23)16-26(28)29/h5-12,15,17,20H,2-4,13-14,16H2,1H3,(H,28,29)/t20-/m0/s1", "smiles": "COc1ccncc1c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)cc2"}, {"compound_id": 3235409, "pref_name": "N-ALLYL-2,2-DICHLORO-N-[3-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE", "inchikey": "WWINJKYFUBEFBE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10Cl2F3NO/c1-2-6-18(11(19)10(13)14)9-5-3-4-8(7-9)12(15,16)17/h2-5,7,10H,1,6H2", "smiles": "O=C(N(C1=CC=CC(=C1)C(F)(F)F)CC=C)C(Cl)Cl"}, {"compound_id": 3233124, "pref_name": "SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 4,5,6,7-TETRACHLORO-3',6'-DIHYDROXY-", "inchikey": "QCPFFGGFHNZBEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H8Cl4O5/c21-15-13-14(16(22)18(24)17(15)23)20(29-19(13)27)9-3-1-7(25)5-11(9)28-12-6-8(26)2-4-10(12)20/h1-6,25-26H", "smiles": "Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3c2c(Cl)c(Cl)c(Cl)c3Cl)c1"}, {"compound_id": 3214546, "pref_name": "ANGIOTENSINAMIDE", "inchikey": "JYPVVOOBQVVUQV-CGHBYZBKSA-N", "inchi": "InChI=1/C49H70N14O11/c1-26(2)39(61-42(67)33(12-8-18-55-49(52)53)57-41(66)32(50)23-38(51)65)45(70)58-34(20-29-14-16-31(64)17-15-29)43(68)62-40(27(3)4)46(71)59-35(22-30-24-54-25-56-30)47(72)63-19-9-13-37(63)44(69)60-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,64H,8-9,12-13,18-23,50H2,1-4H3,(H2,51,65)(H,54,56)(H,57,66)(H,58,70)(H,59,71)(H,60,69)(H,61,67)(H,62,68)(H,73,74)(H4,52,53,55)", "smiles": "O=C(O)C(NC(=O)C1N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(=O)N)CCCNC(=N)N)C(C)C)CC2=CC=C(O)C=C2)C(C)C)CC=3N=CNC3)CCC1)CC=4C=CC=CC4"}, {"compound_id": 3232516, "pref_name": "HEXYLSULPHAMIC ACID", "inchikey": "YZOHGORKMOMMDA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15NO3S/c1-2-3-4-5-6-7-11(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)", "smiles": "O=S(=O)(O)NCCCCCC"}, {"compound_id": 3211833, "pref_name": "C13 ALKYL DIMETHYL BETAINE", "inchikey": "BKVVTWJESISRQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(2,3)16-17(19)20/h4-16H2,1-3H3", "smiles": "[O-]C(C[N+](C)(C)CCCCCCCCCCCCC)=O"}, {"compound_id": 3433203, "pref_name": "O,O-DIMETHYL ALPHA-(2,4-DIFLUOROPHENOXYACETOXY)BENZYLPHOSPHONATE", "inchikey": "WTDIDDAKYSOMGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17F2O6P/c1-22-26(21,23-2)17(12-6-4-3-5-7-12)25-16(20)11-24-15-9-8-13(18)10-14(15)19/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)cc1F)c2ccccc2"}, {"compound_id": 3232022, "pref_name": "6-CHLORO-N,N'-BIS(3-METHOXYPROPYL)-N,N'-BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "YZIARINZNCQJKR-UHFFFAOYSA-N", "inchi": "InChI=1/C29H54ClN7O2/c1-26(2)17-21(18-27(3,4)34-26)36(13-11-15-38-9)24-31-23(30)32-25(33-24)37(14-12-16-39-10)22-19-28(5,6)35-29(7,8)20-22/h21-22,34-35H,11-20H2,1-10H3", "smiles": "ClC=1N=C(N=C(N1)N(CCCOC)C2CC(NC(C)(C)C2)(C)C)N(CCCOC)C3CC(NC(C)(C)C3)(C)C"}, {"compound_id": 3210377, "pref_name": "M-METHYLCINNAMIC ACID", "inchikey": "JZINNAKNHHQBOS-AATRIKPKSA-N", "inchi": "InChI=1/C10H10O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3,(H,11,12)", "smiles": "O=C(O)C=CC1=CC=CC(=C1)C"}, {"compound_id": 3251786, "pref_name": "BENZO(2'-(1-BENZYL-4-PIPERIDYL))HYDRAZIDE", "inchikey": "QEUTZPRLLBCXNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O/c23-19(17-9-5-2-6-10-17)21-20-18-11-13-22(14-12-18)15-16-7-3-1-4-8-16/h1-10,18,20H,11-15H2,(H,21,23)", "smiles": "O=C(NNC1CCN(Cc2ccccc2)CC1)c1ccccc1"}, {"compound_id": 3236832, "pref_name": "3A-HYDROXY-5\u00df-PREGN-16-ENE-11,20-DIONE 3-ACETATE", "inchikey": "JAZBMNIJZWDVQJ-VEWLMHDZSA-N", "inchi": "InChI=1/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)21(17)20(26)12-23(18,19)4/h7,15-17,19,21H,5-6,8-12H2,1-4H3", "smiles": "O=C(OC1CCC2(C)C3C(=O)CC4(C(=CCC4C3CCC2C1)C(=O)C)C)C"}, {"compound_id": 3448260, "pref_name": "11ALPHA,13-DIHYDRO-13-HYDROXYDEHYDROCOSTUS LACTONE", "inchikey": "JACOXIUOTHSYLC-PEDHHIEDSA-N", "inchi": "InChI=1S/C15H20O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h10-14,16H,1-7H2/t10-,11-,12-,13-,14-/m0/s1", "smiles": "OC[C@H]1[C@@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O"}, {"compound_id": 3223215, "pref_name": "1,3-BENZENEDICARBOXAMIDE, N,N'-BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDINYL)-", "inchikey": "OYNOCRWQLLIRON-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42N4O2/c1-23(2)13-19(14-24(3,4)29-23)27-21(31)17-10-9-11-18(12-17)22(32)28-20-15-25(5,6)30-26(7,8)16-20/h9-12,19-20,29-30H,13-16H2,1-8H3,(H,27,31)(H,28,32)", "smiles": "CC1(C)CC(CC(C)(C)N1)NC(=O)c1cccc(c1)C(=O)NC1CC(C)(C)NC(C)(C)C1"}, {"compound_id": 3445833, "pref_name": "1-(4-BROMOPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)THIOUREA", "inchikey": "FFGPJEXYJOLLIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BrN3S2/c19-12-6-8-13(9-7-12)20-17(23)22-18-21-16-14-4-2-1-3-11(14)5-10-15(16)24-18/h1-10H,(H2,20,21,22,23)", "smiles": "Brc1ccc(NC(=S)Nc2nc3c(ccc4ccccc34)s2)cc1"}, {"compound_id": 3232349, "pref_name": "3-HYDROXY-2-PYRIDONE", "inchikey": "GGOZGYRTNQBSSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)", "smiles": "Oc1ccc[nH]c1=O"}, {"compound_id": 3207807, "pref_name": "2,4-DIHYDRO-2-[2-METHOXY-5-[[2-(PROPIONYLOXY)ETHYL]SULPHONYL]PHENYL]-5-METHYL-4-[(2-NITROPHENYL)AZO]-3H-PYRAZOL-3-ONE", "inchikey": "LJMNBFUCKAXZMW-UHFFFAOYSA-N", "inchi": "InChI=1/C22H23N5O8S/c1-4-20(28)35-11-12-36(32,33)15-9-10-19(34-3)18(13-15)26-22(29)21(14(2)25-26)24-23-16-7-5-6-8-17(16)27(30)31/h5-10,13,21H,4,11-12H2,1-3H3", "smiles": "O=C(OCCS(=O)(=O)C1=CC=C(OC)C(=C1)N2N=C(C)C(N=NC=3C=CC=CC3[N+](=O)[O-])C2=O)CC"}, {"compound_id": 3211304, "pref_name": "1-NAPHTHALENESULFONIC ACID, 6-DIAZO-5,6-DIHYDRO-5-OXO-, 4-BENZOYL-2,3-DIHYDROXYPHENYL ESTER", "inchikey": "IHIUTOYYKWPVFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14N2O7S/c24-25-17-11-9-14-15(21(17)27)7-4-8-19(14)33(30,31)32-18-12-10-16(22(28)23(18)29)20(26)13-5-2-1-3-6-13/h1-12,28-29H", "smiles": "Oc1c(OS(=O)(=O)c2c3C=CC(=[N+]=[N-])C(=O)c3ccc2)ccc(C(=O)c2ccccc2)c1O"}, {"compound_id": 3427116, "pref_name": "3,4-DIMETHYL-1H-PYRROLE-2,5-DICARBALDEHYDE", "inchikey": "OBJSCIPKJZMQMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-5-6(2)8(4-11)9-7(5)3-10/h3-4,9H,1-2H3", "smiles": "Cc1c(C)c(C=O)[nH]c1C=O"}, {"compound_id": 3439178, "pref_name": "N-(4-((3-BUTYL-5-(METHYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "JPHKQYBUUXCHKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N8OS/c1-3-4-9-19-24-27-22(32-2)30(19)14-15-10-12-16(13-11-15)23-21(31)18-8-6-5-7-17(18)20-25-28-29-26-20/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,23,31)(H,25,26,28,29)", "smiles": "CCCCc1nnc(SC)n1Cc2ccc(NC(=O)c3ccccc3c4nnn[nH]4)cc2"}, {"compound_id": 3233636, "pref_name": "[D-LEU1,D-MEO-GLU6,NME-SER7]MC\u2010LR", "inchikey": "CABXVCHSKOMXQY-OLDNHBKMSA-N", "inchi": "InChI=1S/C53H84N10O13/c1-29(2)24-39-48(69)60-40(25-30(3)4)49(70)62-44(51(72)73)34(8)46(67)58-37(18-15-23-56-53(54)55)47(68)57-36(20-19-31(5)26-32(6)42(75-10)27-35-16-13-12-14-17-35)33(7)45(66)59-38(52(74)76-11)21-22-43(65)63(9)41(28-64)50(71)61-39/h12-14,16-17,19-20,26,29-30,32-34,36-42,44,64H,15,18,21-25,27-28H2,1-11H3,(H,57,68)(H,58,67)(H,59,66)(H,60,69)(H,61,71)(H,62,70)(H,72,73)(H4,54,55,56)/b20-19+,31-26+/t32-,33-,34-,36-,37-,38+,39+,40-,41-,42-,44+/m0/s1", "smiles": "O=C(N(C)[C@@H](CO)C(N[C@@H](C1=O)CC(C)C)=O)CC[C@H](C(OC)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3252448, "pref_name": "3-BROMOTOLUENE", "inchikey": "WJIFKOVZNJTSGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3", "smiles": "Cc1cccc(Br)c1"}, {"compound_id": 3248459, "pref_name": "CYCLOBENDAZOLE", "inchikey": "OXLKOMYHDYVIDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)", "smiles": "COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)C1CC1"}, {"compound_id": 3215665, "pref_name": "2-(3-CARBOXY-4-HYDROXYPHENYL)QUINOLINE-4-CARBOXYLIC ACID", "inchikey": "KIWASCBIBBHEML-UHFFFAOYSA-N", "inchi": "InChI=1/C17H11NO5/c19-15-6-5-9(7-12(15)17(22)23)14-8-11(16(20)21)10-3-1-2-4-13(10)18-14/h1-8,19H,(H,20,21)(H,22,23)", "smiles": "O=C(O)C=1C=C(C=CC1O)C2=NC=3C=CC=CC3C(=C2)C(=O)O"}, {"compound_id": 3230808, "pref_name": "1-NAPHTHALENAMINE, N-ETHYL-", "inchikey": "KDFFXYVOTKKBDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2H2,1H3", "smiles": "CCNc1cccc2ccccc12"}, {"compound_id": 3245655, "pref_name": "5-CHLORO-2-FLUOROTOLUENE", "inchikey": "JOXXHDGUTVUBDL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6ClF/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3", "smiles": "FC1=CC=C(Cl)C=C1C"}, {"compound_id": 3447232, "pref_name": "(+/-)-1-ETHYL-3-METHYL-2-NITRO-1-(TETRAHYDRO-3-FURYLMETHYL)GUANIDINE", "inchikey": "VRBFEWHHXRCMFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N4O3/c1-3-12(6-8-4-5-16-7-8)9(10-2)11-13(14)15/h8H,3-7H2,1-2H3,(H,10,11)", "smiles": "CCN(CC1CCOC1)\\C(=N\\[N+](=O)[O-])\\NC"}, {"compound_id": 3196515, "pref_name": "1,1-BIS(ETHYLTHIO)-2-NITROETHYLENE", "inchikey": "WQFYZWXFKNXUQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2S2/c1-3-10-6(11-4-2)5-7(8)9/h5H,3-4H2,1-2H3", "smiles": "CCSC(=C[N+](=O)[O-])SCC"}, {"compound_id": 3458577, "pref_name": "1-ETHOXY-5-ETHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "ZTMBZHPTTXPWOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O3S/c1-3-11-12(17)15-14(18)16(19-4-2)13(11)20-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,18)", "smiles": "CCON1C(=O)NC(=O)C(=C1Sc2ccccc2)CC"}, {"compound_id": 2322294, "pref_name": "GSK-3179106", "inchikey": "IDXKJSSOUXWLDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F4N3O4/c1-4-32-16-9-19(30)27-11-14(16)12-5-6-13(15(23)7-12)8-20(31)28-18-10-17(33-29-18)21(2,3)22(24,25)26/h5-7,9-11H,4,8H2,1-3H3,(H,27,30)(H,28,29,31)", "smiles": "CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1"}, {"compound_id": 3434447, "pref_name": "MOMBASOL", "inchikey": "YRFRXISQCYTJMQ-QMKHVEKRSA-N", "inchi": "InChI=1S/C36H46O13/c1-9-19(2)29(41)32(42)47-31-30(46-18-37)28(20(3)36-25(48-36)14-23(35(31,36)7)22-11-13-44-16-22)33(5)12-10-26(39)49-34(6,17-45-21(4)38)24(33)15-27(40)43-8/h10-13,16,18-19,23-25,28-31,41H,3,9,14-15,17H2,1-2,4-8H3/t19-,23-,24-,25-,28-,29-,30-,31+,33+,34-,35-,36-/m1/s1", "smiles": "CC[C@@H](C)[C@@H](O)C(=O)O[C@H]1[C@H](OC=O)[C@@H](C(=C)[C@@]23O[C@@H]2C[C@H](c4cocc4)[C@]13C)[C@@]5(C)C=CC(=O)O[C@](C)(COC(=O)C)[C@@H]5CC(=O)OC"}, {"compound_id": 3201573, "pref_name": "P-(1,1,2,2-TETRAFLUOROETHOXY)BENZENESULPHONYL CHLORIDE", "inchikey": "BHVOWFNWLROOSU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5ClF4O3S/c9-17(14,15)6-3-1-5(2-4-6)16-8(12,13)7(10)11/h1-4,7H", "smiles": "O=S(=O)(Cl)C1=CC=C(OC(F)(F)C(F)F)C=C1"}, {"compound_id": 3441080, "pref_name": "1-((1H-PYRROL-2-YL)METHYL)-2-(NITROMETHYLENE)IMIDAZOLIDINE ", "inchikey": "WGAIOXKWUFBTLX-VQHVLOKHSA-N", "inchi": "InChI=1S/C9H12N4O2/c14-13(15)7-9-11-4-5-12(9)6-8-2-1-3-10-8/h1-3,7,10-11H,4-6H2/b9-7+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccc[nH]2"}, {"compound_id": 3449149, "pref_name": "2-ALLYL-4-METHOXYPHENOL", "inchikey": "HINCKJDFBMTHPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-4-8-7-9(12-2)5-6-10(8)11/h3,5-7,11H,1,4H2,2H3", "smiles": "COc1ccc(O)c(CC=C)c1"}, {"compound_id": 3451481, "pref_name": "RAC-(3-PHENYL-5-(1-PHENYL-3-P-TOLYL-1H-PYRAZOL-4-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "MPXPWPZBOICFMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H25N5O/c1-22-12-14-24(15-13-22)30-27(21-35(34-30)26-10-6-3-7-11-26)29-20-28(23-8-4-2-5-9-23)33-36(29)31(37)25-16-18-32-19-17-25/h2-19,21,29H,20H2,1H3", "smiles": "Cc1ccc(cc1)c2nn(cc2C3CC(=NN3C(=O)c4ccncc4)c5ccccc5)c6ccccc6"}, {"compound_id": 3436605, "pref_name": "4-(4-{[2-(4-(4-CHLOROPHENYL)-1,3-THIAZOL-2-YL)HYDRAZONO]METHYL}-3-(4-METHYLPHENYL)-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "SWFDMNSIODWVGG-IPPBACCNSA-N", "inchi": "InChI=1S/C26H21ClN6O2S2/c1-17-2-4-19(5-3-17)25-20(15-33(32-25)22-10-12-23(13-11-22)37(28,34)35)14-29-31-26-30-24(16-36-26)18-6-8-21(27)9-7-18/h2-16H,1H3,(H,30,31)(H2,28,34,35)/b29-14+", "smiles": "Cc1ccc(cc1)c2nn(cc2\\C=N\\Nc3nc(cs3)c4ccc(Cl)cc4)c5ccc(cc5)S(=O)(=O)N"}, {"compound_id": 3445504, "pref_name": "3-(4-CHLOROPHENYL)-5-(2,5-DIMETHOXYPHENYL)-1-PHENYLPYRAZOLE", "inchikey": "YDLJGGIUQYIPPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19ClN2O2/c1-27-19-12-13-23(28-2)20(14-19)22-15-21(16-8-10-17(24)11-9-16)25-26(22)18-6-4-3-5-7-18/h3-15H,1-2H3", "smiles": "COc1ccc(OC)c(c1)c2cc(nn2c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3234335, "pref_name": "1H-1,2,4-TRIAZOLE", "inchikey": "NSPMIYGKQJPBQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)", "smiles": "c1nc[nH]n1"}, {"compound_id": 3225465, "pref_name": "4,4'-CARBONIMIDOYLBIS[N-METHYL-O-TOLUIDINE] MONOHYDROCHLORIDE", "inchikey": "DTJAPYHTDACJJX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H21N3.ClH/c1-11-9-13(5-7-15(11)19-3)17(18)14-6-8-16(20-4)12(2)10-14;/h5-10,18-20H,1-4H3;1H", "smiles": "Cl.N=C(C1=CC=C(NC)C(=C1)C)C2=CC=C(NC)C(=C2)C"}, {"compound_id": 3198934, "pref_name": "9,10-ANTHRACENEDIONE, 1,1'-[(4-METHYL-1,3-PHENYLENE)DIIMINO]BIS-", "inchikey": "YPAAQIDLHHHJAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H22N2O4/c1-19-16-17-20(36-27-14-6-12-25-30(27)34(40)23-10-4-2-8-21(23)32(25)38)18-29(19)37-28-15-7-13-26-31(28)35(41)24-11-5-3-9-22(24)33(26)39/h2-18,36-37H,1H3", "smiles": "Cc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3ccc2)cc1Nc1c2C(=O)c3c(cccc3)C(=O)c2ccc1"}, {"compound_id": 3206394, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-(2-HYDROXYETHOXY)-", "inchikey": "YNSMMVQJQULRFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO5/c17-14-11(22-6-5-18)7-10(19)12-13(14)16(21)9-4-2-1-3-8(9)15(12)20/h1-4,7,18-19H,5-6,17H2", "smiles": "Nc1c(OCCO)cc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3257715, "pref_name": "2,4-DICHLORO-1-ISOTHIOCYANATOBENZENE", "inchikey": "WVBNZZHGECFCSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H", "smiles": "Clc1cc(Cl)c(cc1)N=C=S"}, {"compound_id": 3437754, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(3,4-DIMETHOXYPHENYL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "MLDKUXYAKCZJHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N2O11S/c1-7-38-25(29)23-21(15-9-11-17(34-3)19(13-15)36-5)28(27-31)22(24(40(23,32)33)26(30)39-8-2)16-10-12-18(35-4)20(14-16)37-6/h9-14,21-24H,7-8H2,1-6H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2ccc(OC)c(OC)c2)c3ccc(OC)c(OC)c3"}, {"compound_id": 3441362, "pref_name": "1-METHYL-3-(ALPHA-HYDROXY-4-CHLOROBENZYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "SOHWFJFMQQEFOU-KHPPLWFESA-N", "inchi": "InChI=1S/C12H10ClNO3/c1-14-6-9(15)10(12(14)17)11(16)7-2-4-8(13)5-3-7/h2-5,16H,6H2,1H3/b11-10-", "smiles": "CN1CC(=O)\\C(=C(\\O)/c2ccc(Cl)cc2)\\C1=O"}, {"compound_id": 3429108, "pref_name": "ACETIC ACID 5-HYDROXY-6-METHOXY-4-OXO-2-PHENYL-4H-CHROMEN-7-YL ESTER ", "inchikey": "JOBXQUQTWHMPER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O6/c1-10(19)23-15-9-14-16(17(21)18(15)22-2)12(20)8-13(24-14)11-6-4-3-5-7-11/h3-9,21H,1-2H3", "smiles": "COc1c(OC(=O)C)cc2OC(=CC(=O)c2c1O)c3ccccc3"}, {"compound_id": 3202717, "pref_name": "4,6-BIS[2-(4-HYDROXYPHENYL)PROPAN-2-YL]BENZENE-1,3-DIOL", "inchikey": "SGJZXXPWUDGJSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26O4/c1-23(2,15-5-9-17(25)10-6-15)19-13-20(22(28)14-21(19)27)24(3,4)16-7-11-18(26)12-8-16/h5-14,25-28H,1-4H3", "smiles": "CC(C)(C1=CC=C(O)C=C1)C1=CC(=C(O)C=C1O)C(C)(C)C1=CC=C(O)C=C1"}, {"compound_id": 3236713, "pref_name": "ETHYL N-(2-ISOPROPYLCYCLOHEPTANECARBONYL)GLYCINATE", "inchikey": "FOLFMQFDEHZBRV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H27NO3/c1-4-19-14(17)10-16-15(18)13-9-7-5-6-8-12(13)11(2)3/h11-13H,4-10H2,1-3H3,(H,16,18)", "smiles": "O=C(OCC)CNC(=O)C1CCCCCC1C(C)C"}, {"compound_id": 3442054, "pref_name": "ZINC(II)(4-ETHOXYPHENYL)(1-ISOPROPYL-2,4-DIOXOPYRROLIDIN-3-YLIDENE)METHANOLATE", "inchikey": "GJGQHXOUQMJKKG-PFTAMHQLSA-L", "inchi": "InChI=1S/2C16H19NO4.Zn/c2*1-4-21-12-7-5-11(6-8-12)15(19)14-13(18)9-17(10(2)3)16(14)20;/h2*5-8,10,19H,4,9H2,1-3H3;/q;;+2/p-2/b2*15-14-;", "smiles": "[Zn+2].CCOc1ccc(cc1)\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\[O-].CCOc3ccc(cc3)\\C(=C\\4/C(=O)CN(C(C)C)C4=O)\\[O-]"}, {"compound_id": 3214146, "pref_name": "2-AMINOBENZONITRILE", "inchikey": "HLCPWBZNUKCSBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2", "smiles": "Nc1c(cccc1)C#N"}, {"compound_id": 3434847, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "IYGJSAHUCBRNBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl2N3O2/c1-17(23,9-22-11-20-10-21-22)15-7-6-14(8-16(15)19)24-13-4-2-12(18)3-5-13/h2-8,10-11,23H,9H2,1H3", "smiles": "CC(O)(Cn1cncn1)c2ccc(Oc3ccc(Cl)cc3)cc2Cl"}, {"compound_id": 3211097, "pref_name": "N-(2,5-DICHLOROPENTYL)ACETAMIDE", "inchikey": "OARSQJRTKUKHOP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13Cl2NO/c1-6(11)10-5-7(9)3-2-4-8/h7H,2-5H2,1H3,(H,10,11)", "smiles": "O=C(NCC(Cl)CCCCl)C"}, {"compound_id": 3218026, "pref_name": "[D-ASP3]MC-LF", "inchikey": "BWSABZLQEYMURK-BMUDUOPCSA-N", "inchi": "InChI=1S/C51H69N7O12/c1-29(2)24-39-48(64)57-41(51(68)69)28-43(59)53-40(26-35-16-12-10-13-17-35)49(65)54-37(21-20-30(3)25-31(4)42(70-9)27-36-18-14-11-15-19-36)32(5)45(61)55-38(50(66)67)22-23-44(60)58(8)34(7)47(63)52-33(6)46(62)56-39/h10-21,25,29,31-33,37-42H,7,22-24,26-28H2,1-6,8-9H3,(H,52,63)(H,53,59)(H,54,65)(H,55,61)(H,56,62)(H,57,64)(H,66,67)(H,68,69)/b21-20+,30-25+/t31-,32-,33+,37-,38+,39-,40-,41+,42-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3248369, "pref_name": "PERFLUOROTRIDECANOIC ACID (PFTRDA)", "inchikey": "LVDGGZAZAYHXEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13HF25O2/c14-2(15,1(39)40)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38/h(H,39,40)", "smiles": "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3439018, "pref_name": "(Z)-2-(5-CHLORO-1-(4-METHYLBENZYL)-2-OXOINDOLIN-3-YLIDENE)-N-(4-CHLOROPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "OCOFQFXMRHOSOA-MEFGMAGPSA-N", "inchi": "InChI=1S/C23H18Cl2N4OS/c1-14-2-4-15(5-3-14)13-29-20-11-8-17(25)12-19(20)21(22(29)30)27-28-23(31)26-18-9-6-16(24)7-10-18/h2-12H,13H2,1H3,(H2,26,28,31)/b27-21-", "smiles": "Cc1ccc(CN2C(=O)\\C(=N/NC(=S)Nc3ccc(Cl)cc3)\\c4cc(Cl)ccc24)cc1"}, {"compound_id": 3218964, "pref_name": "TETRAETHYL ETHYLENEBISPHOSPHONATE", "inchikey": "RSQYXXACEZCDFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24O6P2/c1-5-13-17(11,14-6-2)9-10-18(12,15-7-3)16-8-4/h5-10H2,1-4H3", "smiles": "CCOP(=O)(CCP(=O)(OCC)OCC)OCC"}, {"compound_id": 3444766, "pref_name": "N-(1,8-DIACETYL-7,9-DIP-TOLYL-4-THIA-1,2,8-TRIAZASPIRO[4.5]DEC-2-EN-3-YL)ACETAMIDE", "inchikey": "NMOYFBWCSOLAPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30N4O3S/c1-16-6-10-21(11-7-16)23-14-26(30(20(5)33)28-25(34-26)27-18(3)31)15-24(29(23)19(4)32)22-12-8-17(2)9-13-22/h6-13,23-24H,14-15H2,1-5H3,(H,27,28,31)", "smiles": "CC(=O)NC1=NN(C(=O)C)C2(CC(N(C(C2)c3ccc(C)cc3)C(=O)C)c4ccc(C)cc4)S1"}, {"compound_id": 3439678, "pref_name": "(Z)-5-((1-PHENYL-3-P-TOLYL-1H-PYRAZOL-4-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "GNWPSEVUYKECFP-BOPFTXTBSA-N", "inchi": "InChI=1S/C20H15N3O2S/c1-13-7-9-14(10-8-13)18-15(11-17-19(24)21-20(25)26-17)12-23(22-18)16-5-3-2-4-6-16/h2-12H,1H3,(H,21,24,25)/b17-11-", "smiles": "Cc1ccc(cc1)c2nn(cc2\\C=C\\3/SC(=O)NC3=O)c4ccccc4"}, {"compound_id": 3193615, "pref_name": "4-METHYLPENTYL 4-(DIMETHYLAMINO)BENZOATE", "inchikey": "UXQNDGIUVXGSEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c1-12(2)6-5-11-18-15(17)13-7-9-14(10-8-13)16(3)4/h7-10,12H,5-6,11H2,1-4H3", "smiles": "CC(C)CCCOC(=O)c1ccc(cc1)N(C)C"}, {"compound_id": 3444279, "pref_name": "5-BENZAMIDO-1-(2,4-DINITROPHENYL)-1H-4-PYRAZOLECARBONITRILE", "inchikey": "ZPDXCNKXDFSQPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10N6O5/c18-9-12-10-19-21(16(12)20-17(24)11-4-2-1-3-5-11)14-7-6-13(22(25)26)8-15(14)23(27)28/h1-8,10H,(H,20,24)", "smiles": "[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])n2ncc(C#N)c2NC(=O)c3ccccc3"}, {"compound_id": 3247013, "pref_name": "1,1,4,7,7-PENTAMETHYLDIETHYLENETRIAMINE", "inchikey": "UKODFQOELJFMII-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3", "smiles": "CN(C)CCN(C)CCN(C)C"}, {"compound_id": 3229481, "pref_name": "2,6-DIISOPROPYLANILINE", "inchikey": "WKBALTUBRZPIPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9H,13H2,1-4H3", "smiles": "CC(C)c1cccc(C(C)C)c1N"}, {"compound_id": 3259032, "pref_name": "3,6,9,12,15,18-HEXAOXAEICOSANE", "inchikey": "IXFAFGFZFQHRLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O6/c1-3-15-5-7-17-9-11-19-13-14-20-12-10-18-8-6-16-4-2/h3-14H2,1-2H3", "smiles": "CCOCCOCCOCCOCCOCCOCC"}, {"compound_id": 3255538, "pref_name": "2-[2-(TETRAHYDROFURFURYLOXY)ETHOXY]ETHANOL", "inchikey": "XOTDXFVGTLWKLI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O4/c10-3-5-11-6-7-12-8-9-2-1-4-13-9/h9-10H,1-8H2", "smiles": "OCCOCCOCC1OCCC1"}, {"compound_id": 3436731, "pref_name": "N'-(3-BROMOBENZYLIDENE)BENZOHYDRAZIDE", "inchikey": "UYQGXLVWJRZIPK-MHWRWJLKSA-N", "inchi": "InChI=1S/C14H11BrN2O/c15-13-8-4-5-11(9-13)10-16-17-14(18)12-6-2-1-3-7-12/h1-10H,(H,17,18)/b16-10+", "smiles": "Brc1cccc(\\C=N\\NC(=O)c2ccccc2)c1"}, {"compound_id": 3440814, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(4-ETHOXYPHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "RHRXGQHBVHJXBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClFN3OS/c1-4-28-15-10-8-14(9-11-15)18-12-13(2)20(29-18)22-25-21(26-27(22)3)19-16(23)6-5-7-17(19)24/h5-12H,4H2,1-3H3", "smiles": "CCOc1ccc(cc1)c2cc(C)c(s2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3227993, "pref_name": "DISODIUM 5-[[4'-[(2,4-DIAMINO-5-SULPHONATOPHENYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "QPZWGYNLLYWYRP-UHFFFAOYSA-L", "inchi": "InChI=1/C27H24N6O6S.2Na/c1-14-9-16(3-6-22(14)31-30-18-5-8-25(34)19(11-18)27(35)36)17-4-7-23(15(2)10-17)32-33-24-13-26(40(37,38)39)21(29)12-20(24)28;;/h3-13,34H,28-29H2,1-2H3,(H,35,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2C)C3=CC=C(N=NC=4C=C(C(N)=CC4N)S(=O)(=O)[O-])C(=C3)C)=CC=C1O"}, {"compound_id": 3449355, "pref_name": "3-METHYL-1-PHENYL-6-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4(5H)-THIONE", "inchikey": "QNGJWRCFQMSUFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N4S/c1-7-9-10(17-12(13(14,15)16)18-11(9)21)20(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,17,18,21)", "smiles": "Cc1nn(c2ccccc2)c3N=C(NC(=S)c13)C(F)(F)F"}, {"compound_id": 3456779, "pref_name": "5-BENZO[1,3]DIOXOL-5-YL-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "MFJXXFUTWBGEAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12NO4PS/c1-12-16(17)11-5-10(15-16)7-2-3-8-9(4-7)14-6-13-8/h2-4,10H,5-6H2,1H3,(H,11,17)", "smiles": "COP1(=S)NCC(O1)c2ccc3OCOc3c2"}, {"compound_id": 3434544, "pref_name": "(E/Z)-2-(CYCLOHEXYLCARBAMOYL)-N'-(2-CHLOROBENZYLIDENE)-5-CHLOROBENZOHYDRAZIDE", "inchikey": "NMWYGVCPXIKEME-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21Cl2N3O2/c22-15-10-11-17(20(27)25-16-7-2-1-3-8-16)18(12-15)21(28)26-24-13-14-6-4-5-9-19(14)23/h4-6,9-13,16H,1-3,7-8H2,(H,25,27)(H,26,28)", "smiles": "Clc1ccc(C(=O)NC2CCCCC2)c(c1)C(=O)N\\N=C\\c3ccccc3Cl"}, {"compound_id": 3207176, "pref_name": "2,4,6-TRIS(1-PHENYLETHYL)PHENYL DIHYDROGEN PHOSPHATE", "inchikey": "IRQQJMNMJVDQPW-UHFFFAOYSA-N", "inchi": "InChI=1/C30H31O4P/c1-21(24-13-7-4-8-14-24)27-19-28(22(2)25-15-9-5-10-16-25)30(34-35(31,32)33)29(20-27)23(3)26-17-11-6-12-18-26/h4-23H,1-3H3,(H2,31,32,33)", "smiles": "O=P(O)(O)OC=1C(=CC(=CC1C(C=2C=CC=CC2)C)C(C=3C=CC=CC3)C)C(C=4C=CC=CC4)C"}, {"compound_id": 3217847, "pref_name": "STA-10C", "inchikey": "BRDFAMGDNFULLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32O5S/c1-2-3-4-5-8-17-12-11-16(9-6-7-10-21(22)23)19-14-13-18(15-20(17)19)27(24,25)26/h13-17H,2-12H2,1H3,(H,22,23)(H,24,25,26)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCC(=O)O)CCCCCC"}, {"compound_id": 3215267, "pref_name": "FAGARINE", "inchikey": "KFBCTNNQFGONHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3", "smiles": "COC1=CC=CC2=C1N=C1OC=CC1=C2OC"}, {"compound_id": 3220441, "pref_name": "3-[[1-[4-[(4-AMINO-3-METHYLBENZOYL)AMINO]PHENYL]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-5-CHLORO-4-HYDROXYBENZENESULPHONIC ACID", "inchikey": "OFGPRXSOMRKYQS-UHFFFAOYSA-N", "inchi": "InChI=1/C24H21ClN6O6S/c1-12-9-14(3-8-19(12)26)23(33)27-15-4-6-16(7-5-15)31-24(34)21(13(2)30-31)29-28-20-11-17(38(35,36)37)10-18(25)22(20)32/h3-11,21,32H,26H2,1-2H3,(H,27,33)(H,35,36,37)", "smiles": "Nc1ccc(cc1C)C(=O)Nc2ccc(cc2)N4/N=C(/C)C(N=Nc3cc(cc(Cl)c3O)S(O)(=O)=O)C4=O"}, {"compound_id": 3456242, "pref_name": "2-AMINO-6-IODO-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "IRVVTWHOWIAOSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7IN2O3/c11-4-1-2-6-5(3-4)8(14)7(9(12)15)10(13)16-6/h1-3H,13H2,(H2,12,15)", "smiles": "NC(=O)C1=C(N)Oc2ccc(I)cc2C1=O"}, {"compound_id": 3254302, "pref_name": "3-NITROBENZANTHRONE", "inchikey": "QAJOWHGESRCVLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H", "smiles": "[O-][N+](=O)c1ccc2-c3ccccc3C(=O)c3cccc1c23"}, {"compound_id": 3195131, "pref_name": "2,4-D, 2-OCTYL ESTER", "inchikey": "GJNVTNDAZUATRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22Cl2O3/c1-3-4-5-6-7-12(2)21-16(19)11-20-15-9-8-13(17)10-14(15)18/h8-10,12H,3-7,11H2,1-2H3", "smiles": "CCCCCCC(C)OC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3254354, "pref_name": "ISONICOTINIC ACID VANILLYLIDENEHYDRAZIDE", "inchikey": "PSWOBQSIXLVPDV-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)/b16-9+", "smiles": "COC1=C(O)C=CC(C=NNC(=O)C2=CC=NC=C2)=C1"}, {"compound_id": 3254876, "pref_name": "ETHYLDIMETHYL[3-[(1-OXODODECYL)AMINO]PROPYL]AMMONIUM ETHYL SULPHATE", "inchikey": "RVJGNLJKCPOIQA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H40N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-16-19(22)20-17-15-18-21(3,4)6-2;1-2-6-7(3,4)5/h5-18H2,1-4H3;2H2,1H3,(H,3,4,5)", "smiles": "O=C(NCCC[N+](C)(C)CC)CCCCCCCCCCC.O=S(=O)([O-])OCC"}, {"compound_id": 3214689, "pref_name": "METHYL (5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOATE", "inchikey": "OFIDNKMQBYGNIW-ZKWNWVNESA-N", "inchi": "InChI=1/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3", "smiles": "O=C(OC)CCCC=CCC=CCC=CCC=CCCCCC"}, {"compound_id": 3200669, "pref_name": "4-HYDROXYCARBAZOLE", "inchikey": "UEOHATPGKDSULR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-7,13-14H", "smiles": "Oc1cccc2[nH]c3ccccc3c12"}, {"compound_id": 3210415, "pref_name": "ISOXAPROLOL", "inchikey": "MOIVIHVEHZGRGG-MDZDMXLPSA-N", "inchi": "InChI=1S/C19H26N2O3/c1-14-11-17(24-21-14)10-9-15-7-5-6-8-18(15)23-13-16(22)12-20-19(2,3)4/h5-11,16,20,22H,12-13H2,1-4H3/b10-9+", "smiles": "Cc1cc(on1)/C=C/c2ccccc2OCC(O)CNC(C)(C)C"}, {"compound_id": 3236599, "pref_name": "(E)-3,7-DIMETHYLOCTA-2,6-DIENYL 2-ETHYLBUTYRATE", "inchikey": "PFVYLGTZGQUUOT-SDNWHVSQSA-N", "inchi": "InChI=1/C16H28O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3", "smiles": "O=C(OCC=C(C)CCC=C(C)C)C(CC)CC"}, {"compound_id": 3459312, "pref_name": "3-(3-(7-CHLOROQUINOLIN-4-YLAMINO)PROPYL)-2-(3-HYDROXYPHENYL)-1,3-THIAZINAN-4-ONE", "inchikey": "CZLLUQZMCCSZSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN3O2S/c23-16-5-6-18-19(7-10-25-20(18)14-16)24-9-2-11-26-21(28)8-12-29-22(26)15-3-1-4-17(27)13-15/h1,3-7,10,13-14,22,27H,2,8-9,11-12H2,(H,24,25)", "smiles": "Oc1cccc(c1)C2SCCC(=O)N2CCCNc3ccnc4cc(Cl)ccc34"}, {"compound_id": 3194399, "pref_name": "6-METHYL-DL-TRYPTOPHAN", "inchikey": "GDMRVYIFGPMUCG-JTQLQIEISA-N", "inchi": "InChI=1/C12H14N2O2/c1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)", "smiles": "OC(=O)[C@@H](N)Cc2cnc1cc(C)ccc12"}, {"compound_id": 3439088, "pref_name": "2-(BIPHENYL-4-YL)-5-METHYLISOINDOLINE-1,3-DIONE", "inchikey": "YFXYEGWCXIHZIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO2/c1-14-7-12-18-19(13-14)21(24)22(20(18)23)17-10-8-16(9-11-17)15-5-3-2-4-6-15/h2-13H,1H3", "smiles": "Cc1ccc2C(=O)N(C(=O)c2c1)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3197163, "pref_name": "C10-ALKYL SULFATE A", "inchikey": "FUWWLJDRAHEFLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O4S/c1-10(2)8-6-4-3-5-7-9-14-15(11,12)13/h10H,3-9H2,1-2H3,(H,11,12,13)", "smiles": "CC(C)CCCCCCCOS(=O)(=O)O"}, {"compound_id": 3226017, "pref_name": "6-METHOXY-2-NAPHTHYLACETIC ACID", "inchikey": "PHJFLPMVEFKEPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)", "smiles": "COc1ccc2cc(CC(=O)O)ccc2c1"}, {"compound_id": 3442196, "pref_name": "2-CYCLOPROPYL-8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "GGFFNCOANZLRFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O4/c1-10-12-5-4-6-13(16(12)17(23)22(21-10)11-7-8-11)26-18-19-14(24-2)9-15(20-18)25-3/h4-6,9,11H,7-8H2,1-3H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(C4CC4)C(=O)c23)C)n1"}, {"compound_id": 3245590, "pref_name": "(2S,3S,4S,5R)-6-[2-[2-(4-CHLOROPHENYL)-1-(4-HYDROXYPHENYL)-6,6-DIMETHYL-5,7-DIHYDROPYRROLIZIN-3-YL]ACETYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "LXLRVOZCAXHOTL-TXZJZKILSA-N", "inchi": "InChI=1S/C29H30ClNO9/c1-29(2)12-19-22(15-5-9-17(32)10-6-15)21(14-3-7-16(30)8-4-14)18(31(19)13-29)11-20(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h3-10,23-26,28,32,34-36H,11-13H2,1-2H3,(H,37,38)/t23-,24-,25+,26-,28?/m0/s1", "smiles": "CC1(C)Cc2c(c3ccc(cc3)O)c(c3ccc(cc3)Cl)c(CC(=O)OC3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)n2C1"}, {"compound_id": 3200912, "pref_name": "5-IODOANTHRANILIC ACID", "inchikey": "GOLGILSVWFKZRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6INO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)", "smiles": "Nc1c(cc(I)cc1)C(=O)O"}, {"compound_id": 3441594, "pref_name": "(E)-13-(4-METHYLBENZYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "ZKUDIZZCYVWUDC-DARPEHSRSA-N", "inchi": "InChI=1S/C22H34N2O2/c1-19-12-14-20(15-13-19)18-26-24-21-10-8-6-4-2-3-5-7-9-11-22(25)23-17-16-21/h12-15H,2-11,16-18H2,1H3,(H,23,25)/b24-21+", "smiles": "Cc1ccc(CO\\N=C\\2/CCCCCCCCCCC(=O)NCC2)cc1"}, {"compound_id": 3431382, "pref_name": "(E)-N-(2-(1H-INDOL-3-YL)ETHYL)-3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDE ", "inchikey": "LNKPAQNDSCOUPS-SOFGYWHQSA-N", "inchi": "InChI=1S/C19H18N2O3/c22-17-7-5-13(11-18(17)23)6-8-19(24)20-10-9-14-12-21-16-4-2-1-3-15(14)16/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-6+", "smiles": "Oc1ccc(\\C=C\\C(=O)NCCc2c[nH]c3ccccc23)cc1O"}, {"compound_id": 3436612, "pref_name": "N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(8-ETHYL-2-METHYLQUINOLINE-4-YL)HYDRAZINE", "inchikey": "JMIDWKIXPOHQQZ-ASBBONTISA-N", "inchi": "InChI=1S/C34H41N3O5/c1-6-24-8-7-9-26-29(18-21(3)36-30(24)26)37-35-19-23-11-13-25(14-12-23)38-31-22(4)28-15-10-20(2)27-16-17-33(5)40-32(39-31)34(27,28)42-41-33/h7-9,11-14,18-20,22,27-28,31-32H,6,10,15-17H2,1-5H3,(H,36,37)/b35-19+/t20-,22-,27+,28+,31+,32-,33-,34-/m1/s1", "smiles": "CCc1cccc2c(N\\N=C\\c3ccc(O[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)cc3)cc(C)nc12"}, {"compound_id": 3209767, "pref_name": "1,3-BIS[3-[[[[(3,5-DIMETHYL-4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)AMINO]OXY]CARBONYL]AMINO]-P-TOLYL]-1,3-DIAZETIDINE-2,4-DIONE", "inchikey": "DGVAZNMIYQGJJV-UHFFFAOYSA-N", "inchi": "InChI=1/C34H30N6O8/c1-17-7-9-25(15-27(17)35-31(43)47-37-23-11-19(3)29(41)20(4)12-23)39-33(45)40(34(39)46)26-10-8-18(2)28(16-26)36-32(44)48-38-24-13-21(5)30(42)22(6)14-24/h7-16H,1-6H3,(H,35,43)(H,36,44)", "smiles": "O=C(ON=C1C=C(C(=O)C(=C1)C)C)NC2=CC(=CC=C2C)N3C(=O)N(C3=O)C4=CC=C(C(=C4)NC(=O)ON=C5C=C(C(=O)C(=C5)C)C)C"}, {"compound_id": 3256144, "pref_name": "2-AMINO-4'-HYDROXYPROPIOPHENONE", "inchikey": "GWCBLDBOWRUFCD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,11H,10H2,1H3", "smiles": "O=C(C1=CC=C(O)C=C1)C(N)C"}, {"compound_id": 2322346, "pref_name": "PYRILAMINE", "inchikey": "YECBIJXISLIIDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3", "smiles": "COc1ccc(CN(CCN(C)C)c2ccccn2)cc1"}, {"compound_id": 3209830, "pref_name": "BIS(2-HYDROXYETHYL)METHYLTETRADECYLAMMONIUM CHLORIDE", "inchikey": "AVOOFNQIYITEED-UHFFFAOYSA-M", "inchi": "InChI=1/C19H42NO2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2,16-18-21)17-19-22;/h21-22H,3-19H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](C)(CCO)CCCCCCCCCCCCCC"}, {"compound_id": 3451943, "pref_name": "2-{N,N-BIS(2'-CHLOROETHYL)}AMINOACETAMIDO-5,4'-DICHLOROBENZOPHENONE", "inchikey": "WLMJTJZBAXKSIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18Cl4N2O2/c20-7-9-25(10-8-21)12-18(26)24-17-6-5-15(23)11-16(17)19(27)13-1-3-14(22)4-2-13/h1-6,11H,7-10,12H2,(H,24,26)", "smiles": "ClCCN(CCCl)CC(=O)Nc1ccc(Cl)cc1C(=O)c2ccc(Cl)cc2"}, {"compound_id": 3440881, "pref_name": "8-CHLORO-5,7-DIMETHYL-N-(4-(TRIFLUOROMETHYL)PHENYL)-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "CCHYPPSQZMBZFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClF3N5O2S/c1-7-11(15)12-20-13(21-23(12)8(2)19-7)26(24,25)22-10-5-3-9(4-6-10)14(16,17)18/h3-6,22H,1-2H3", "smiles": "Cc1nc(C)n2nc(nc2c1Cl)S(=O)(=O)Nc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3439386, "pref_name": "3-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-5,5-DIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "SVPLBPFMIBUFNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N5O2/c28-20-22(16-9-3-1-4-10-16,17-11-5-2-6-12-17)23-21(29)26(20)15-27-19-14-8-7-13-18(19)24-25-27/h1-14H,15H2,(H,23,29)", "smiles": "O=C1NC(C(=O)N1Cn2nnc3ccccc23)(c4ccccc4)c5ccccc5"}, {"compound_id": 3216254, "pref_name": "(3-CHLORO-4-METHOXYPHENYL)METHANAMINIUM CHLORIDE", "inchikey": "IKWWOZCEHOYKAO-UHFFFAOYSA-N", "smiles": "Cl.COc1ccc(CN)cc1Cl"}, {"compound_id": 3435942, "pref_name": "4-[3-PHENYL-4,6-BIS(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "DTGLANFDWRVXRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12F6N4O2S/c21-19(22,23)14-10-15(20(24,25)26)28-18-16(14)17(11-4-2-1-3-5-11)29-30(18)12-6-8-13(9-7-12)33(27,31)32/h1-10H,(H2,27,31,32)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccccc3)c4c(cc(nc24)C(F)(F)F)C(F)(F)F"}, {"compound_id": 2122934, "pref_name": "ALPRAZOLAM", "inchikey": "VREFGVBLTWBCJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3", "smiles": "Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2"}, {"compound_id": 3452499, "pref_name": "TRANS-6-(3,5-DIMETHOXYSTYRYL)-3-(4-METHOXYPHENYL)COUMARIN", "inchikey": "CIULIGYDTHEAQI-SNAWJCMRSA-N", "inchi": "InChI=1S/C26H22O5/c1-28-21-9-7-19(8-10-21)24-15-20-12-17(6-11-25(20)31-26(24)27)4-5-18-13-22(29-2)16-23(14-18)30-3/h4-16H,1-3H3/b5-4+", "smiles": "COc1ccc(cc1)C2=Cc3cc(\\C=C\\c4cc(OC)cc(OC)c4)ccc3OC2=O"}, {"compound_id": 3455470, "pref_name": "N-(2,3-DIMETHYLPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "XPTXXRVSGNVPFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N2O3/c1-9-6-5-7-12(10(9)2)21(4)13(22)8-23-15-11(3)14(20-24-15)16(17,18)19/h5-7H,8H2,1-4H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2cccc(C)c2C"}, {"compound_id": 3223681, "pref_name": "2-ETHYLHEXYL CYCLOPENTANECARBOXYLATE", "inchikey": "PISFVCYDRLJBQS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-3-5-8-12(4-2)11-16-14(15)13-9-6-7-10-13/h12-13H,3-11H2,1-2H3", "smiles": "O=C(OCC(CC)CCCC)C1CCCC1"}, {"compound_id": 3451932, "pref_name": "4-{4-[(1E)-3-OXO-3-(PIPERIDIN-1-YL)PROP-1-EN-1-YL]-1-PHENYL-1H-PYRAZOL-3-YL}PYRIDINE", "inchikey": "PODGFJCATSIXCI-MDZDMXLPSA-N", "inchi": "InChI=1S/C22H22N4O/c27-21(25-15-5-2-6-16-25)10-9-19-17-26(20-7-3-1-4-8-20)24-22(19)18-11-13-23-14-12-18/h1,3-4,7-14,17H,2,5-6,15-16H2/b10-9+", "smiles": "O=C(\\C=C\\c1cn(nc1c2ccncc2)c3ccccc3)N4CCCCC4"}, {"compound_id": 3443399, "pref_name": "6-(2,2'-BIFURAN-5-YL)NICOTINONITRILE", "inchikey": "ZCYYAFAVHUFYBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O2/c15-8-10-3-4-11(16-9-10)12-5-6-14(18-12)13-2-1-7-17-13/h1-7,9H", "smiles": "N#Cc1ccc(nc1)c2oc(cc2)c3occc3"}, {"compound_id": 3218316, "pref_name": "METHYL DEHYDROABIETATE", "inchikey": "PGZCJOPTDHWYES-HMXCVIKNSA-N", "smiles": "C[C@@]1([C@]2([C@@](CCC1)(C)C3=C(CC2)C=C(C(C)C)C=C3)[H])C(OC)=O"}, {"compound_id": 3230862, "pref_name": "PHOSPHORIC ACID, IRON (2+) SALT, (2:3:X) (ANHYDROUS)", "inchikey": "SDEKDNPYZOERBP-UHFFFAOYSA-H", "inchi": "InChI=1S/3Fe.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6", "smiles": "[Fe++].[Fe++].[Fe++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O"}, {"compound_id": 3238210, "pref_name": "CYCLODODECANEFORMYLCARBOXYLIC ACID", "inchikey": "KIYUNVUWDQKWPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c14-12-13-10-8-6-4-2-1-3-5-7-9-11-13/h12-13H,1-11H2", "smiles": "O=CC1CCCCCCCCCCC1"}, {"compound_id": 3196985, "pref_name": "VINYLIDENE BROMIDE", "inchikey": "IWHJPYXAFGKABF-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Br2/c1-2(3)4/h1H2", "smiles": "BrC(=C)Br"}, {"compound_id": 3428246, "pref_name": "TETRAHYDROPIPERINE", "inchikey": "APZYKUZPJCQGPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2", "smiles": "O=C(CCCCc1ccc2OCOc2c1)N3CCCCC3"}, {"compound_id": 3430992, "pref_name": "METHYL 2,2-DIMETHYL-2H-1-BENZOPYRAN-6-CARBOXYLATE ", "inchikey": "BVQOOKUOYKXECX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3/c1-13(2)7-6-9-8-10(12(14)15-3)4-5-11(9)16-13/h4-8H,1-3H3", "smiles": "COC(=O)c1ccc2OC(C)(C)C=Cc2c1"}, {"compound_id": 3257788, "pref_name": "BICYCLO[2.2.1]HEPTANE-2,3-DIOL", "inchikey": "HNMVZUWXQLASRL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c8-6-4-1-2-5(3-4)7(6)9/h4-9H,1-3H2", "smiles": "OC1C2CCC(C2)C1O"}, {"compound_id": 3450552, "pref_name": "METHYL 3-CYCLOPROPYL-2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)PROPANOATE", "inchikey": "IJHKUBJCKQTDOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N4O5S/c1-4-17(5-2)14(20)18-9-15-13(16-18)24(21,22)11(12(19)23-3)8-10-6-7-10/h9-11H,4-8H2,1-3H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(CC2CC2)C(=O)OC"}, {"compound_id": 3431294, "pref_name": "ALPHA-IONONE", "inchikey": "UZFLPKAIBPNNCA-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+", "smiles": "CC(=O)\\C=C\\C1C(=CCCC1(C)C)C"}, {"compound_id": 3259097, "pref_name": "DIETHYL 4-BUTYL-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "ZGAVXRFBMMMOJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO4/c1-6-9-10-13-14(16(19)21-7-2)11(4)18-12(5)15(13)17(20)22-8-3/h13,18H,6-10H2,1-5H3", "smiles": "CCCCC1C(=C(C)NC(=C1C(=O)OCC)C)C(=O)OCC"}, {"compound_id": 3429699, "pref_name": "METHYLISOTHIOCYANATE", "inchikey": "LGDSHSYDSCRFAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3NS/c1-3-2-4/h1H3", "smiles": "CN=C=S"}, {"compound_id": 3249423, "pref_name": "1-BROMO-4-ISOTHIOCYANATO-O-TOLUENE", "inchikey": "RXWYFLRAEYPAIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrNS/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3", "smiles": "Cc1c(Br)ccc(c1)N=C=S"}, {"compound_id": 3242660, "pref_name": "2,2-DICHLORO-1,1,1-TRIFLUOROETHANE", "inchikey": "OHMHBGPWCHTMQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H", "smiles": "FC(F)(F)C(Cl)Cl"}, {"compound_id": 3237727, "pref_name": "OFURACE", "inchikey": "OWDLFBLNMPCXSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3", "smiles": "Cc1cccc(C)c1N(C1CCOC1=O)C(=O)CCl"}, {"compound_id": 3205005, "pref_name": "DICYCLOPROPYLACETALDEHYDE", "inchikey": "VJDWLGLJZNWMFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O/c9-5-8(6-1-2-6)7-3-4-7/h5-8H,1-4H2", "smiles": "O=CC(C1CC1)C1CC1"}, {"compound_id": 3449654, "pref_name": "OBACUNONE-7-OXIME ACETATE", "inchikey": "UYIZBEKHTRLVBH-KVZQGSRKSA-N", "inchi": "InChI=1S/C28H33NO8/c1-15(30)37-29-19-13-18-24(2,3)35-20(31)8-10-25(18,4)17-7-11-26(5)21(16-9-12-33-14-16)34-23(32)22-28(26,36-22)27(17,19)6/h8-10,12,14,17-18,21-22H,7,11,13H2,1-6H3/b29-19+/t17-,18+,21-,22-,25-,26+,27+,28-/m1/s1", "smiles": "CC(=O)O\\N=C\\1/C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]45[C@]13C)c6cocc6"}, {"compound_id": 3445354, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 3-CHLOROBENZOATE", "inchikey": "ZSEWTKDIQIMTSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClNO4/c18-12-5-3-4-11(10-12)17(22)23-9-8-19-15(20)13-6-1-2-7-14(13)16(19)21/h1-7,10H,8-9H2", "smiles": "Clc1cccc(c1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3210819, "pref_name": "TITANIUM TETRACHLORIDE", "inchikey": "XJDNKRIXUMDJCW-UHFFFAOYSA-J", "inchi": "InChI=1S/4ClH.Ti/h4*1H;/q;;;;+4/p-4", "smiles": "Cl[Ti](Cl)(Cl)Cl"}, {"compound_id": 3435417, "pref_name": "3-((4-BROMOPHENYL)DISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "IWHWZVASNKUING-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrN3S2/c9-6-1-3-7(4-2-6)13-14-8-10-5-11-12-8/h1-5H,(H,10,11,12)", "smiles": "Brc1ccc(SSc2nc[nH]n2)cc1"}, {"compound_id": 2128613, "pref_name": "VALACYCLOVIR", "inchikey": "HDOVUKNUBWVHOX-QMMMGPOBSA-N", "inchi": "InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21"}, {"compound_id": 3444856, "pref_name": "4-(4-(HEXYLOXY)PHENYL)-3-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOLE", "inchikey": "LEILFEUNKPTPQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O2/c1-3-4-5-6-15-26-20-13-9-18(10-14-20)24-16-22-23-21(24)17-7-11-19(25-2)12-8-17/h7-14,16H,3-6,15H2,1-2H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2c3ccc(OC)cc3"}, {"compound_id": 3223863, "pref_name": "L-LEUCYL-L-ALANINE HYDRATE", "inchikey": "FTDFAGANYJVHDA-LEUCUCNGSA-N", "inchi": "InChI=1/C9H18N2O3.H2O/c1-5(2)4-7(10)8(12)11-6(3)9(13)14;/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14);1H2", "smiles": "O=C(O)C(NC(=O)C(N)CC(C)C)C.O"}, {"compound_id": 3427333, "pref_name": "N-[3-(6-DIMETHYLAMINO-8-METHYLAMINO-PURIN-9-YLMETHYL)-PHENYL]-FORMAMIDE ", "inchikey": "GPIKXLSJGQKXOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N7O/c1-17-16-21-13-14(22(2)3)18-9-19-15(13)23(16)8-11-5-4-6-12(7-11)20-10-24/h4-7,9-10H,8H2,1-3H3,(H,17,21)(H,20,24)", "smiles": "CNc1nc2c(ncnc2n1Cc3cccc(NC=O)c3)N(C)C"}, {"compound_id": 3227089, "pref_name": "ETHYL 3-HYDROXYBUTYRATE", "inchikey": "OMSUIQOIVADKIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3", "smiles": "CCOC(=O)CC(C)O"}, {"compound_id": 3449445, "pref_name": "2-ETHOXY-6-PROPYL-4H-1,3,2-BENZODIOXAPHOSPHORIN 2-SULFIDE", "inchikey": "QUVSVIQQWBLJAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17O3PS/c1-3-5-10-6-7-12-11(8-10)9-14-16(17,15-12)13-4-2/h6-8H,3-5,9H2,1-2H3", "smiles": "CCCc1ccc2OP(=S)(OCC)OCc2c1"}, {"compound_id": 2128212, "pref_name": "SITAFLOXACIN", "inchikey": "PNUZDKCDAWUEGK-CYZMBNFOSA-N", "inchi": "InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1", "smiles": "N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2"}, {"compound_id": 3214745, "pref_name": "N,N-DIMETHYL-5-NITROPYRIDIN-2-AMINE", "inchikey": "UCAOGXRUJFKQAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O2/c1-9(2)7-4-3-6(5-8-7)10(11)12/h3-5H,1-2H3", "smiles": "CN(C)c1ncc(cc1)[N+](=O)[O-]"}, {"compound_id": 3203881, "pref_name": "9-CHLORO-9-PHENYL-9H-XANTHENE", "inchikey": "HTGMODSTGYKJDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClO/c20-19(14-8-2-1-3-9-14)15-10-4-6-12-17(15)21-18-13-7-5-11-16(18)19/h1-13H", "smiles": "ClC1(c2ccccc2)c2ccccc2Oc2c1cccc2"}, {"compound_id": 3201004, "pref_name": "DL-ALPHA-TOCOPHERYL LINOLEATE", "inchikey": "OFUHPGMOWVHNPN-NFYLBXPESA-N", "inchi": "InChI=1S/C47H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-44(48)49-45-40(6)41(7)46-43(42(45)8)34-36-47(9,50-46)35-27-32-39(5)31-26-30-38(4)29-25-28-37(2)3/h14-15,17-18,37-39H,10-13,16,19-36H2,1-9H3/b15-14-,18-17-", "smiles": "CCCCC/C=CCC=C/CCCCCCCC(=O)Oc1c(C)c(C)c2OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCc2c1C"}, {"compound_id": 3441607, "pref_name": "(Z)-13-(PROPOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "KMWSWIZXMGDSCL-MNDPQUGUSA-N", "inchi": "InChI=1S/C17H32N2O2/c1-2-15-21-19-16-11-9-7-5-3-4-6-8-10-12-17(20)18-14-13-16/h2-15H2,1H3,(H,18,20)/b19-16-", "smiles": "CCCO\\N=C/1\\CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 2321798, "pref_name": "INDIRUBIN", "inchikey": "CRDNMYFJWFXOCH-YPKPFQOOSA-N", "inchi": "InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13-", "smiles": "O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O"}, {"compound_id": 3450720, "pref_name": "3-(3,4-DIMETHOXYPHENYL)-5-(4-METHOXYPHENYL)-6-CARBETHOXY-2-CYCLOHEXEN-1-ONE", "inchikey": "UDDBGFGIXKNNJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26O6/c1-5-30-24(26)23-19(15-6-9-18(27-2)10-7-15)12-17(13-20(23)25)16-8-11-21(28-3)22(14-16)29-4/h6-11,13-14,19,23H,5,12H2,1-4H3", "smiles": "CCOC(=O)C1C(CC(=CC1=O)c2ccc(OC)c(OC)c2)c3ccc(OC)cc3"}, {"compound_id": 2124625, "pref_name": "METHOCARBAMOL", "inchikey": "GNXFOGHNGIVQEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)", "smiles": "COc1ccccc1OCC(O)COC(N)=O"}, {"compound_id": 3194689, "pref_name": "4-[(4-CHLORO-2-NITROPHENYL)AZO]-3-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "VNYYTZFSRNZNFU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H10ClN3O5/c18-10-5-6-13(14(8-10)21(25)26)19-20-15-11-4-2-1-3-9(11)7-12(16(15)22)17(23)24/h1-8,22H,(H,23,24)", "smiles": "O=C(O)C1=CC=2C=CC=CC2C(N=NC3=CC=C(Cl)C=C3[N+](=O)[O-])=C1O"}, {"compound_id": 3259108, "pref_name": "ERGOST-5-EN-3-BETA-OL", "inchikey": "SGNBVLSWZMBQTH-ZRUUVFCLSA-N", "inchi": "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1", "smiles": "O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H](C(C)C)C)CC[C@@]4([H])[C@]3([H])CC=C2C1"}, {"compound_id": 3236543, "pref_name": "CAPRYLYL GLYCERYL ETHER", "inchikey": "GUPXYSSGJWIURR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O3/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h11-13H,2-10H2,1H3", "smiles": "CCCCCCCCOCC(O)CO"}, {"compound_id": 3223196, "pref_name": "2-AMINO-5-NITROTHIAZOLE", "inchikey": "MIHADVKEHAFNPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)", "smiles": "Nc1ncc(s1)[N+]([O-])=O"}, {"compound_id": 3234951, "pref_name": "VALDIPROMIDE", "inchikey": "ACBLZFZDCOGNHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23NO/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-9H2,1-3H3,(H2,12,13)", "smiles": "CCCC(CCC)(CCC)C(=O)N"}, {"compound_id": 3248212, "pref_name": "BENALAXYL-M", "inchikey": "CJPQIRJHIZUAQP-MRXNPFEDSA-N", "inchi": "InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1", "smiles": "C[C@@H](N(C(=O)Cc1ccccc1)c2c(C)cccc2C)C(=O)OC;COC(=O)[C@@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C"}, {"compound_id": 3443019, "pref_name": "DIMETHYL 4'-((1-METHYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)METHYL)BIPHENYL-2,4-DICARBOXYLATE", "inchikey": "AUVLITWAMHZBGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H26N4O4/c1-35-28-7-5-4-6-27(28)34-30(35)22-13-15-26-29(17-22)36(19-33-26)18-20-8-10-21(11-9-20)24-14-12-23(31(37)39-2)16-25(24)32(38)40-3/h4-17,19H,18H2,1-3H3", "smiles": "COC(=O)c1ccc(c2ccc(Cn3cnc4ccc(cc34)c5nc6ccccc6n5C)cc2)c(c1)C(=O)OC"}, {"compound_id": 3441073, "pref_name": "1-(4-CHLOROBENZYL)-2-(NITROMETHYLENE)IMIDAZOLIDINE", "inchikey": "KATOGIJHEDYLRI-DHZHZOJOSA-N", "inchi": "InChI=1S/C11H12ClN3O2/c12-10-3-1-9(2-4-10)7-14-6-5-13-11(14)8-15(16)17/h1-4,8,13H,5-7H2/b11-8+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccc(Cl)cc2"}, {"compound_id": 3429895, "pref_name": "(2E)-2-{5-BROMO-2-[(2-NITROBENZYL)OXY]BENZYLIDENE}HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "RMRUHZFGFPGUGH-UFWORHAWSA-N", "inchi": "InChI=1S/C15H14BrN5O3/c16-12-5-6-14(11(7-12)8-19-20-15(17)18)24-9-10-3-1-2-4-13(10)21(22)23/h1-8H,9H2,(H4,17,18,20)/b19-8+", "smiles": "NC(=N)N\\N=C\\c1cc(Br)ccc1OCc2ccccc2[N+](=O)[O-]"}, {"compound_id": 3226090, "pref_name": "3(2H)-PYRIDAZINONE, 5-AMINO-4-CHLORO-", "inchikey": "FEWPCPCEGBPTAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)", "smiles": "c1(c(nncc1N)O)Cl"}, {"compound_id": 3448560, "pref_name": "6-BROMO-7-PHENYL-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "UZYXKCWIVJPDSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9BrN2O2/c18-13-12(10-6-2-1-3-7-10)16(21)17(22)15-14(13)19-11-8-4-5-9-20(11)15/h1-9H", "smiles": "BrC1=C(C(=O)C(=O)c2c1nc3ccccn23)c4ccccc4"}, {"compound_id": 3262080, "pref_name": "17BETA-HYDROXY-1ALPHA-METHYLANDROST-4-ENE-3-ONE", "inchikey": "KROXBRXHRBCDNO-IFMMWYRXSA-N", "inchi": "InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15-,16-,17-,18-,19-,20-/m0/s1", "smiles": "C[C@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C"}, {"compound_id": 2319883, "pref_name": "GELDANAMYCIN", "inchikey": "QTQAWLPCGQOSGP-KSRBKZBZSA-N", "inchi": "InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1", "smiles": "COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O"}, {"compound_id": 3240799, "pref_name": "1-METHYL-3-(2-METHYLPROPYL)CYCLOHEXANOL", "inchikey": "PMKDAPPYGOWKLX-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H22O/c1-9(2)7-10-5-4-6-11(3,12)8-10/h9-10,12H,4-8H2,1-3H3/t10-,11+/m0/s1", "smiles": "CC(C)CC1CCCC(C)(O)C1"}, {"compound_id": 3451406, "pref_name": "2-[2-(2-FLUOROBIPHENYL-4-YL)PROPANOYL]-N-ALLYL HYDRAZINECARBOTHIOAMIDE", "inchikey": "QSWVQURHCSGEJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20FN3OS/c1-3-11-21-19(25)23-22-18(24)13(2)15-9-10-16(17(20)12-15)14-7-5-4-6-8-14/h3-10,12-13H,1,11H2,2H3,(H,22,24)(H2,21,23,25)", "smiles": "CC(C(=O)NNC(=S)NCC=C)c1ccc(c(F)c1)c2ccccc2"}, {"compound_id": 3453162, "pref_name": "N-(4-BROMOBENZYLIDENE)-3-(5-(4-BROMOPHENYL)-1,2,4-OXADIAZOL-3-YL)-3,4-DIHYDRO-2H-CHROMEN-2-AMINE", "inchikey": "JWDAIJWTKWJNOI-MZJWZYIUSA-N", "inchi": "InChI=1S/C24H17Br2N3O2/c25-18-9-5-15(6-10-18)14-27-24-20(13-17-3-1-2-4-21(17)30-24)22-28-23(31-29-22)16-7-11-19(26)12-8-16/h1-12,14,20,24H,13H2/b27-14+", "smiles": "Brc1ccc(\\C=N\\C2Oc3ccccc3CC2c4noc(n4)c5ccc(Br)cc5)cc1"}, {"compound_id": 3212613, "pref_name": "TESTOSTERONE 17-CYCLOHEXANECARBOXYLATE", "inchikey": "VIMCBTIOPSZXFN-GAPAIOIVSA-N", "inchi": "InChI=1S/C26H38O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h16-17,20-23H,3-15H2,1-2H3/t20-,21+,22-,23-,25+,26-/m0/s1", "smiles": "CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2OC(=O)C1CCCCC1"}, {"compound_id": 3207316, "pref_name": "5-SULPHOISOPHTHALIC ACID, SODIUM SALT", "inchikey": "KCVLTEYALBOUJH-UHFFFAOYSA-M", "inchi": "InChI=1/C8H6O7S.Na/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1/rC8H5NaO7S/c9-16-17(14,15)6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)", "smiles": "OC(=O)c1ccc(c(c1)C(=O)O)S(=O)(=O)O[Na]"}, {"compound_id": 3447457, "pref_name": "(+/-)-1-METHYL-2-NITROMETHYLENE-3-{(TETRAHYDRO-3-FURYL)-METHYL}HEXAHYDROPYRIMIDINE", "inchikey": "LDVDHOMQNLADIE-DHZHZOJOSA-N", "inchi": "InChI=1S/C11H19N3O3/c1-12-4-2-5-13(11(12)8-14(15)16)7-10-3-6-17-9-10/h8,10H,2-7,9H2,1H3/b11-8+", "smiles": "CN1CCCN(CC2CCOC2)/C/1=C/[N+](=O)[O-]"}, {"compound_id": 3253324, "pref_name": "[GLY1,D-ASP3]MC-RR", "inchikey": "XZTWPWTUTORJDG-XDZREONBSA-N", "inchi": "InChI=1S/C47H71N13O12/c1-26(22-27(2)36(72-6)23-30-12-8-7-9-13-30)16-17-31-28(3)40(64)58-34(44(68)69)18-19-39(63)60(5)29(4)41(65)54-25-38(62)56-33(15-11-21-53-47(50)51)43(67)59-35(45(70)71)24-37(61)55-32(42(66)57-31)14-10-20-52-46(48)49/h7-9,12-13,16-17,22,27-28,31-36H,4,10-11,14-15,18-21,23-25H2,1-3,5-6H3,(H,54,65)(H,55,61)(H,56,62)(H,57,66)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,26-22+/t27-,28-,31-,32-,33-,34+,35+,36-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3427284, "pref_name": "5,8-DIMETHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE ", "inchikey": "RZFLHYQFGJSNNI-ZDUSSCGKSA-N", "inchi": "InChI=1S/C17H23N3S/c1-11(2)7-8-19-10-14-12(3)5-6-15-16(14)20(9-13(19)4)17(21)18-15/h5-7,13H,8-10H2,1-4H3,(H,18,21)/t13-/m0/s1", "smiles": "C[C@H]1Cn2c(S)nc3ccc(C)c(CN1CC=C(C)C)c23"}, {"compound_id": 3454653, "pref_name": "RAC-4,4,4-TRIFLUORO-3-(2-METHYL-3-INDOLYLBUTYRICACID", "inchikey": "QTYQUTGBXFKPRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F3NO2/c1-7-12(8-4-2-3-5-10(8)17-7)9(6-11(18)19)13(14,15)16/h2-5,9,17H,6H2,1H3,(H,18,19)", "smiles": "Cc1[nH]c2ccccc2c1C(CC(=O)O)C(F)(F)F"}, {"compound_id": 3434666, "pref_name": "N'-TERT-BUTYL-N'-(2-CHLOROBENZOYL)-2,4-DIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "AGXTYPWWTNQHPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClN2O3/c1-13-12-17-14(2)15(10-11-19(17)28-13)20(26)24-25(22(3,4)5)21(27)16-8-6-7-9-18(16)23/h6-11,13H,12H2,1-5H3,(H,24,26)", "smiles": "CC1Cc2c(C)c(ccc2O1)C(=O)NN(C(=O)c3ccccc3Cl)C(C)(C)C"}, {"compound_id": 3430892, "pref_name": "TRIADIMENOL", "inchikey": "BAZVSMNPJJMILC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3", "smiles": "CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2"}, {"compound_id": 3444678, "pref_name": "4-(4-CHLORO-2-BUTYNYLSELENO)-3-METHYLTHIOQUINOLINE", "inchikey": "ICUAQTXXGJDIQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNSSe/c1-17-13-10-16-12-7-3-2-6-11(12)14(13)18-9-5-4-8-15/h2-3,6-7,10H,8-9H2,1H3", "smiles": "CSc1cnc2ccccc2c1[Se]CC#CCCl"}, {"compound_id": 3209192, "pref_name": "SODIUM HYDROGEN (R)-12-(SULPHONATOOXY)OLEATE", "inchikey": "LXVQWMLOHFDJAM-DPMBMXLASA-L", "inchi": "InChI=1/C18H34O6S.Na/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20;/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22,23);/q;+1/p-2", "smiles": "[Na+].CCCCCC[C@H](CC=C/CCCCCCCC(=O)[O-])OS(=O)(=O)[O-]"}, {"compound_id": 3206339, "pref_name": "2-METHYL-5-(METHYLTHIO)FURAN", "inchikey": "RESBOJMQOGJOMW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2H3", "smiles": "O1C(SC)=CC=C1C"}, {"compound_id": 2321089, "pref_name": "VIDUPIPRANT", "inchikey": "PFWVGKROPKKEDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)", "smiles": "CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1"}, {"compound_id": 3256207, "pref_name": "5-[2-(METHYLTHIO)ETHYL]IMIDAZOLIDINE-2,4-DIONE", "inchikey": "SBKRXUMXMKBCLD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10N2O2S/c1-11-3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10)", "smiles": "O=C1NC(=O)C(N1)CCSC"}, {"compound_id": 3195935, "pref_name": "2-CYCLOHEXEN-1-OL", "inchikey": "PQANGXXSEABURG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2", "smiles": "OC1CCCC=C1"}, {"compound_id": 2131047, "pref_name": "SODIUM FLUORIDE", "inchikey": "PUZPDOWCWNUUKD-UHFFFAOYSA-M", "inchi": "InChI=1S/FH.Na/h1H;/q;+1/p-1", "smiles": "[F-].[Na+]"}, {"compound_id": 2128739, "pref_name": "ZOTEPINE", "inchikey": "HDOZVRUNCMBHFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3", "smiles": "CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21"}, {"compound_id": 3207781, "pref_name": "BENZYL (S)-[4-[(AMINOCARBONYL)AMINO]-1-[[(4-NITROPHENYL)AMINO]CARBONYL]BUTYL]CARBAMATE", "inchikey": "HEAHCFJXSKVWFQ-KRWDZBQOSA-N", "inchi": "InChI=1/C20H23N5O6/c21-19(27)22-12-4-7-17(24-20(28)31-13-14-5-2-1-3-6-14)18(26)23-15-8-10-16(11-9-15)25(29)30/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,23,26)(H,24,28)(H3,21,22,27)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])CCCNC(=O)N"}, {"compound_id": 3252386, "pref_name": "[3-BENZOFURO[2,3-C][1]BENZOXEPIN-12(6H)-YLIDENEPROPYL]DIMETHYLAMMONIUM HYDROGEN FUMARATE", "inchikey": "CGCXMZJMRNPIRE-WLHGVMLRSA-N", "inchi": "InChI=1/C21H21NO2.C4H4O4.H2/c1-22(2)13-7-10-16-15-8-3-5-11-18(15)23-14-20-21(16)17-9-4-6-12-19(17)24-20;5-3(6)1-2-4(7)8;/h3-6,8-12H,7,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H/q;;+1/p-1", "smiles": "[H+].O=C([O-])C=CC(=O)[O-].O1C=2C=CC=CC2C=3C(=CCC[NH+](C)C)C=4C=CC=CC4OCC13"}, {"compound_id": 3442380, "pref_name": "(DIMETHOXYPHOSPHORYL)(PHENYL)METHYL 2-(2,3-DICHLOROPHENOXY)ACETATE", "inchikey": "IVZCIKKXRZUMDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2O6P/c1-22-26(21,23-2)17(12-7-4-3-5-8-12)25-15(20)11-24-14-10-6-9-13(18)16(14)19/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(Cl)c1Cl)c2ccccc2"}, {"compound_id": 3443172, "pref_name": "3-HYDROXY-4-(4-HYDROXY-3-METHOXYBENZYLIDENEAMINO)NAPHTHALENE-1-SULFONIC ACID", "inchikey": "HXNMRUBECGEWCK-VXLYETTFSA-N", "inchi": "InChI=1S/C18H15NO6S/c1-25-16-8-11(6-7-14(16)20)10-19-18-13-5-3-2-4-12(13)17(9-15(18)21)26(22,23)24/h2-10,20-21H,1H3,(H,22,23,24)/b19-10+", "smiles": "COc1cc(\\C=N\\c2c(O)cc(c3ccccc23)S(=O)(=O)O)ccc1O"}, {"compound_id": 3195631, "pref_name": "TRIHEXYL 2-(ACETYLOXY)PROPANE-1,2,3-TRICARBOXYLATE", "inchikey": "TUUQISRYLMFKOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H46O8/c1-5-8-11-14-17-31-23(28)20-26(34-22(4)27,25(30)33-19-16-13-10-7-3)21-24(29)32-18-15-12-9-6-2/h5-21H2,1-4H3", "smiles": "CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(C)=O)C(=O)OCCCCCC"}, {"compound_id": 3235233, "pref_name": "METHYLBENACTYZIUM", "inchikey": "HDAMOICMOAXFLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1", "smiles": "CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3250997, "pref_name": "PROPYLENE GLYCOL DIUNDECANOATE", "inchikey": "KRQMPRFXIVBULR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48O4/c1-4-6-8-10-12-14-16-18-20-24(26)28-22-23(3)29-25(27)21-19-17-15-13-11-9-7-5-2/h23H,4-22H2,1-3H3", "smiles": "CCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCC"}, {"compound_id": 3202252, "pref_name": "2,3-DIHYDRO-1H-PHENALENE", "inchikey": "GKNLVRYWFYXZFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-2,4-6,8H,3,7,9H2", "smiles": "C1Cc2cccc3c2c(C1)ccc3"}, {"compound_id": 3230317, "pref_name": "METHYLDESPHENYLCHLORIDAZON", "inchikey": "XNSGCNYTNLWRKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3", "smiles": "ClC(=C(C=N1)N)C(=O)N1C"}, {"compound_id": 3459242, "pref_name": "7-(4-METHYLPHENYL)-8,9-DIPHENYL-7H-PYRROLO[3,2-E][1,2,4]TRIAZOLO[4,3-C]PYRIMID IN-3-ONE", "inchikey": "KPZOFQJHILWGHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N5O/c1-17-12-14-20(15-13-17)31-23(19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)22-24(31)27-16-30-25(22)28-29-26(30)32/h2-16,22,24H,1H3,(H,29,32)", "smiles": "Cc1ccc(cc1)N2C3N=CN4C(=O)NN=C4C3C(=C2c5ccccc5)c6ccccc6"}, {"compound_id": 3213374, "pref_name": "7-ACETYL-9-ECHIMIDINYLRETRONECINE", "inchikey": "IHRIHUJNKKMIDN-YYGKBEQOSA-N", "inchi": "InChI=1S/C17H27NO7/c1-10(19)17(23,16(3,4)22)15(21)24-9-12-5-7-18-8-6-13(14(12)18)25-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3/t10-,13+,14+,17-/m0/s1", "smiles": "C[C@H](O)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12)C(C)(C)O"}, {"compound_id": 3248709, "pref_name": "2-ETHYL-2-[[[[[4-METHYL-3-[(PHENOXYCARBONYL)AMINO]PHENYL]AMINO]CARBONYL]OXY]METHYL]PROPANE-1,3-DIYL BIS[[4-METHYL-3-[(PHENOXYCARBONYL)AMINO]PHENYL]CARBAMATE]", "inchikey": "VXLGXABNMKFVOG-UHFFFAOYSA-N", "inchi": "InChI=1/C51H50N6O12/c1-5-51(30-64-45(58)52-36-24-21-33(2)42(27-36)55-48(61)67-39-15-9-6-10-16-39,31-65-46(59)53-37-25-22-34(3)43(28-37)56-49(62)68-40-17-11-7-12-18-40)32-66-47(60)54-38-26-23-35(4)44(29-38)57-50(63)69-41-19-13-8-14-20-41/h6-29H,5,30-32H2,1-4H3,(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H,57,63)", "smiles": "O=C(OC=1C=CC=CC1)NC2=CC(=CC=C2C)NC(=O)OCC(COC(=O)NC3=CC=C(C(=C3)NC(=O)OC=4C=CC=CC4)C)(COC(=O)NC5=CC=C(C(=C5)NC(=O)OC=6C=CC=CC6)C)CC"}, {"compound_id": 3449038, "pref_name": "N-(4-CHLORO-6-METHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(ETHYLSULFONYL)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "RWCUNSLDGLRNHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN6O6S2/c1-3-29(24,25)12-13(22-7-5-4-6-10(22)18-12)30(26,27)21-15(23)20-14-17-9(16)8-11(19-14)28-2/h4-8H,3H2,1-2H3,(H2,17,19,20,21,23)", "smiles": "CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc3nc(Cl)cc(OC)n3"}, {"compound_id": 3236090, "pref_name": "ALPHA-BROMO-<U+03B3>-VALEROLACTONE", "inchikey": "FLOKBGAYTGLYGR-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7BrO2/c1-3-2-4(6)5(7)8-3/h3-4H,2H2,1H3", "smiles": "O=C1OC(C)CC1Br"}, {"compound_id": 2324543, "pref_name": "PEMRAMETOSTAT", "inchikey": "JLCCNYVTIWRPIZ-NRFANRHFSA-N", "inchi": "InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)/t21-/m0/s1", "smiles": "CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1"}, {"compound_id": 3446202, "pref_name": "(1-PHENYL-ETHYL)-(9-THIOXO-8,9,10,11-TETRAHYDRO-7H-7,11-DIAZA-9LAMBDA*5*-PHOSPHA-CYCLOOCTA[DE]NAPHTHALEN-9-YLMETHYL)-AMINE", "inchikey": "JXPLCRNCTFIXPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N3PS/c1-16(17-7-3-2-4-8-17)22-13-25(26)14-23-19-11-5-9-18-10-6-12-20(21(18)19)24-15-25/h2-12,16,22-24H,13-15H2,1H3", "smiles": "CC(NCP1(=S)CNc2cccc3cccc(NC1)c23)c4ccccc4"}, {"compound_id": 3235650, "pref_name": "PYRROLIDINE, 1-(2-METHYL-4-NITROPHENYL)-", "inchikey": "GUZLPJVFYLEHSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O2/c1-9-8-10(13(14)15)4-5-11(9)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3", "smiles": "Cc1cc(ccc1N1CCCC1)[N+](=O)[O-]"}, {"compound_id": 3209458, "pref_name": "2,6-NAPHTHALENEDICARBOXYLIC ACID", "inchikey": "RXOHFPCZGPKIRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)", "smiles": "C1=CC2=C(C=CC(=C2)C(=O)O)C=C1C(=O)O"}, {"compound_id": 3203194, "pref_name": "TERPHENYL", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H", "smiles": "c1ccc(cc1)-c1ccc(cc1)-c1ccccc1"}, {"compound_id": 3237082, "pref_name": "ETHANE, 2-BROMO-1-CHLORO-1,1,2-TRIFLUORO-", "inchikey": "PGJNMTLTRPYELM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HBrClF3/c3-1(5)2(4,6)7/h1H", "smiles": "FC(Br)C(F)(F)Cl"}, {"compound_id": 3202641, "pref_name": "TRIETHOXY(METHYL)SILANE", "inchikey": "CPUDPFPXCZDNGI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H18O3Si/c1-5-8-11(4,9-6-2)10-7-3/h5-7H2,1-4H3", "smiles": "O(CC)[Si](OCC)(OCC)C"}, {"compound_id": 3450848, "pref_name": "3-TERT-BUTYL-4-CHLORO-1-METHYL-N-(5-(1,1,2,2-TETRAFLUOROETHYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "PPXYLJHWPNVTCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClF4N5OS/c1-12(2,3)7-5(14)6(23(4)22-7)8(24)19-11-21-20-10(25-11)13(17,18)9(15)16/h9H,1-4H3,(H,19,21,24)", "smiles": "Cn1nc(c(Cl)c1C(=O)Nc2nnc(s2)C(F)(F)C(F)F)C(C)(C)C"}, {"compound_id": 3230425, "pref_name": "ETHYL 4-[[4-[[2-(ALLYLOXY)ETHOXY]CARBONYL]PHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "GQFXCJOAOSYUCK-UHFFFAOYSA-N", "inchi": "InChI=1/C24H24N4O6/c1-3-14-32-15-16-34-23(30)17-10-12-18(13-11-17)25-26-20-21(24(31)33-4-2)27-28(22(20)29)19-8-6-5-7-9-19/h3,5-13,20H,1,4,14-16H2,2H3", "smiles": "O=C(OCCOCC=C)C1=CC=C(N=NC2C(=O)N(N=C2C(=O)OCC)C=3C=CC=CC3)C=C1"}, {"compound_id": 3244757, "pref_name": "BUTANOIC ACID, 3-PHENYL-2-PROPENYL ESTER", "inchikey": "YZYPQKZWNXANRB-UXBLZVDNSA-N", "inchi": "InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+", "smiles": "CCCC(=O)OC/C=C/c1ccccc1"}, {"compound_id": 3229996, "pref_name": "2,2'-[(3,3'-DICHLORO-4,4'-BIPHENYLYLENE)BIS(AZO)]BIS[2',5'-DIMETHOXYACETOACETANILIDE]", "inchikey": "JCCCQHUBURSMDX-UHFFFAOYSA-N", "inchi": "InChI=1/C36H34Cl2N6O8/c1-19(45)33(35(47)39-29-17-23(49-3)9-13-31(29)51-5)43-41-27-11-7-21(15-25(27)37)22-8-12-28(26(38)16-22)42-44-34(20(2)46)36(48)40-30-18-24(50-4)10-14-32(30)52-6/h7-18,33-34H,1-6H3,(H,39,47)(H,40,48)", "smiles": "O=C(NC1=CC(OC)=CC=C1OC)C(N=NC=2C=CC(=CC2Cl)C3=CC=C(N=NC(C(=O)NC4=CC(OC)=CC=C4OC)C(=O)C)C(Cl)=C3)C(=O)C"}, {"compound_id": 3200598, "pref_name": "(Z)-9-DODECEN-1-OL ACETATE", "inchikey": "MFFQOUCMBNXSBK-PLNGDYQASA-N", "inchi": "InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h4-5H,3,6-13H2,1-2H3/b5-4-", "smiles": "CCC=C/CCCCCCCCOC(C)=O"}, {"compound_id": 2124035, "pref_name": "FLURBIPROFEN SODIUM", "inchikey": "GNMBMOULKUXEQF-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H13FO2.Na.2H2O/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;;;/h2-10H,1H3,(H,17,18);;2*1H2/q;+1;;/p-1", "smiles": "CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.O.O.[Na+]"}, {"compound_id": 3455114, "pref_name": "N-(4-TERT-BUTYLPHENETHYL)-2-METHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "AFOYKJUXKTZEPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O/c1-20(2,3)15-10-8-14(9-11-15)12-13-21-19(24)18-16-6-5-7-17(16)22-23(18)4/h8-11H,5-7,12-13H2,1-4H3,(H,21,24)", "smiles": "Cn1nc2CCCc2c1C(=O)NCCc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3440632, "pref_name": "(Z)-3-AMINO-4,4,4-TRIFLUORO-1-(NAPHTHALEN-2-YL)BUT-2-EN-1-ONE", "inchikey": "YAYAVOSWGDVKIP-JYRVWZFOSA-N", "inchi": "InChI=1S/C14H10F3NO/c15-14(16,17)13(18)8-12(19)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,18H2/b13-8-", "smiles": "N\\C(=C/C(=O)c1ccc2ccccc2c1)\\C(F)(F)F"}, {"compound_id": 3235776, "pref_name": "METHYL 2,3-DIMETHOXY-5-((METHYLAMINO)SULPHONYL)BENZOATE", "inchikey": "SCSLYXQZQWKMEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO6S/c1-12-19(14,15)7-5-8(11(13)18-4)10(17-3)9(6-7)16-2/h5-6,12H,1-4H3", "smiles": "CNS(=O)(=O)c1cc(C(=O)OC)c(OC)c(OC)c1"}, {"compound_id": 3427174, "pref_name": "5-(4-(3-(4-(4-ISOBUTYLPHENOXY)-2-PROPYLPHENOXY)PROPOXY)PHENYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "FNKVFLXYXZCKKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H35NO5S/c1-4-6-24-20-27(37-26-11-7-22(8-12-26)19-21(2)3)15-16-28(24)36-18-5-17-35-25-13-9-23(10-14-25)29-30(33)32-31(34)38-29/h7-16,20-21,29H,4-6,17-19H2,1-3H3,(H,32,33,34)", "smiles": "CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 3226351, "pref_name": "6-(CYCLOHEXYLAMINO)-3-METHYL-3H-DIBENZ(F,IJ)ISOQUINOLINE-2,7-DIONE", "inchikey": "JZGUXCXDBKBCDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O2/c1-25-19-12-11-18(24-14-7-3-2-4-8-14)22-21(19)17(13-20(25)26)15-9-5-6-10-16(15)23(22)27/h5-6,9-14,24H,2-4,7-8H2,1H3", "smiles": "Cn1c(=O)cc2c3c(cccc3)c(=O)c3c2c1ccc3NC1CCCCC1"}, {"compound_id": 3224662, "pref_name": "8-CHLORO-3-DIBENZOFURANOL", "inchikey": "UOLJISJGODSFKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7ClO2/c13-7-1-4-11-10(5-7)9-3-2-8(14)6-12(9)15-11/h1-6,14H", "smiles": "OC1=CC=C2C(OC3=CC=C(Cl)C=C23)=C1"}, {"compound_id": 3262446, "pref_name": "AMIDITHION", "inchikey": "GDTZUQIYUMGJRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9)", "smiles": "COCCNC(=O)CSP(=S)(OC)OC"}, {"compound_id": 3199725, "pref_name": "(6R-TRANS)-7-AMINO-3-(HYDROXYMETHYL)-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "BQIMPGFMMOZASS-FFWSUHOLSA-N", "inchi": "InChI=1/C8H10N2O4S/c9-4-6(12)10-5(8(13)14)3(1-11)2-15-7(4)10/h4,7,11H,1-2,9H2,(H,13,14)", "smiles": "O=C(O)C1=C(CO)CSC2N1C(=O)C2N"}, {"compound_id": 3260997, "pref_name": "6,10-DIMETHYLUNDEC-9-EN-2-OL", "inchikey": "FMVQVNCSZAWHFS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,12-14H,5-6,8-10H2,1-4H3", "smiles": "OC(C)CCCC(C)CCC=C(C)C"}, {"compound_id": 2124680, "pref_name": "MIGLUSTAT", "inchikey": "UQRORFVVSGFNRO-UTINFBMNSA-N", "inchi": "InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1", "smiles": "CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO"}, {"compound_id": 3452804, "pref_name": "(E)-2,6-DI-TERT-BUTYL-4-(1-(4-(METHYLSULFONYL)PHENYL)-1-PHENYLPROP-1-EN-2-YL)PHENOL", "inchikey": "PZNBLSUHVMJUOT-OOAXWGSJSA-N", "inchi": "InChI=1S/C30H36O3S/c1-20(23-18-25(29(2,3)4)28(31)26(19-23)30(5,6)7)27(21-12-10-9-11-13-21)22-14-16-24(17-15-22)34(8,32)33/h9-19,31H,1-8H3/b27-20-", "smiles": "C\\C(=C(/c1ccccc1)\\c2ccc(cc2)S(=O)(=O)C)\\c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3248271, "pref_name": "FLAMENOL", "inchikey": "HDVRLUFGYQYLFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3", "smiles": "COc1cc(O)cc(O)c1"}, {"compound_id": 3219517, "pref_name": "DEMETHOXYCURCUMIN O-GLUCURONIDE", "inchikey": "YWKJMTRJZNWNFX-RMUOXEHGSA-N", "inchi": "InChI=1S/C26H26O11/c1-35-20-12-15(5-10-18(29)13-17(28)9-4-14-2-7-16(27)8-3-14)6-11-19(20)36-26-23(32)21(30)22(31)24(37-26)25(33)34/h2-12,21-24,26-27,30-32H,13H2,1H3,(H,33,34)/b9-4+,10-5+/t21-,22-,23+,24-,26+/m0/s1", "smiles": "COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O)ccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3222192, "pref_name": "1-ETHYL-2-METHYLQUINOLINIUM TOLUENE-P-SULPHONATE", "inchikey": "WUMNSSKPKRSZJL-UHFFFAOYSA-M", "inchi": "InChI=1/C12H14N.C7H8O3S/c1-3-13-10(2)8-9-11-6-4-5-7-12(11)13;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "CC[n+]1c(C)ccc2ccccc12.Cc3ccc(cc3)S(=O)(=O)[O-]"}, {"compound_id": 3215618, "pref_name": "TRAZODONE EPOXIDE", "inchikey": "QFERKVDPWYTEPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN5O2/c20-14-3-1-4-15(13-14)23-11-9-22(10-12-23)6-2-7-25-19(26)24-8-5-16-17(27-16)18(24)21-25/h1,3-5,8,13,16-17H,2,6-7,9-12H2", "smiles": "c1cc(cc(c1)N1CCN(CCCn2c(=O)n3C=CC4C(c3n2)O4)CC1)Cl"}, {"compound_id": 3207918, "pref_name": "ETHYLTHIOUREA", "inchikey": "GMEHFXXZSWDEDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2S/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)", "smiles": "CCNC(=S)N"}, {"compound_id": 3434926, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[4-METHOXY-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "SYMAZXOGESAMNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F3IN2O4/c1-20(2,11-30-3)27-19(29)17-13(6-5-7-15(17)25)18(28)26-12-8-9-16(31-4)14(10-12)21(22,23)24/h5-10H,11H2,1-4H3,(H,26,28)(H,27,29)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OC)c(c2)C(F)(F)F"}, {"compound_id": 3221314, "pref_name": "UROCANIC ACID", "inchikey": "LOIYMIARKYCTBW-OWOJBTEDSA-N", "inchi": "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+", "smiles": "C1=C(NC=N1)C=CC(=O)O"}, {"compound_id": 3255687, "pref_name": "PHENYL ISOCYANATE", "inchikey": "DGTNSSLYPYDJGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H", "smiles": "O=C=Nc(cccc1)c1"}, {"compound_id": 3453838, "pref_name": "3-((2,2-DIFLUOROETHOXY)METHYL)-N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "JMQZHIQNCMWQSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16F2N4O6S2/c1-24-10-5-11(25-2)18-13(17-10)19-14(21)20-28(22,23)12-8(3-4-27-12)6-26-7-9(15)16/h3-5,9H,6-7H2,1-2H3,(H2,17,18,19,20,21)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCC(F)F)n1"}, {"compound_id": 3256552, "pref_name": "SODIUM 2''-(P-AMINOPHENYL)-6-METHYL[2,6':2',6''-TERBENZOTHIAZOLE]-7-SULPHONATE", "inchikey": "AKGLQCZVRWSQHL-UHFFFAOYSA-M", "inchi": "InChI=1/C28H18N4O3S4.Na/c1-14-2-9-21-24(25(14)39(33,34)35)38-28(32-21)17-6-11-20-23(13-17)37-27(31-20)16-5-10-19-22(12-16)36-26(30-19)15-3-7-18(29)8-4-15;/h2-13H,29H2,1H3,(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=2SC(=NC2C=CC1C)C3=CC=C4N=C(SC4=C3)C5=CC=C6N=C(SC6=C5)C7=CC=C(N)C=C7"}, {"compound_id": 3438398, "pref_name": "(R)-3-(2-((ETHYL(METHYL)AMINO)METHYL)-2,3-DIHYDRO-1H-PYRROLO[1,2-A]INDOL-9-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "SYHKSQXROXLXAO-MRXNPFEDSA-N", "inchi": "InChI=1S/C25H26N4O2/c1-3-28(2)14-16-13-20-21(18-11-7-8-12-19(18)29(20)15-16)22-23(25(31)27-24(22)30)26-17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3,(H2,26,27,30,31)/t16-/m1/s1", "smiles": "CCN(C)C[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc5n2C1"}, {"compound_id": 3206451, "pref_name": "(Z)-NON-2-EN-1-OL", "inchikey": "NSSALFVIQPAIQK-FPLPWBNLSA-N", "inchi": "InChI=1/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3", "smiles": "CCCCCCC=C/CO"}, {"compound_id": 3240207, "pref_name": "SODIUM 5-AMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "HLQFHTSTLFRMFL-UHFFFAOYSA-M", "inchi": "InChI=1/C14H9NO5S.Na/c15-11-3-1-2-9-12(11)14(17)8-5-4-7(21(18,19)20)6-10(8)13(9)16;/h1-6H,15H2,(H,18,19,20);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=C(N)C2C(=O)C3=CC=C(C=C13)S(=O)(=O)[O-]"}, {"compound_id": 3201211, "pref_name": "TOLUENE-P-SULPHONIC ANHYDRIDE", "inchikey": "PDVFSPNIEOYOQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O5S2/c1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)OS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 2324069, "pref_name": "BOSENTAN", "inchikey": "GJPICJJJRGTNOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)", "smiles": "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO"}, {"compound_id": 3247000, "pref_name": "2-METHYLUNDECYL ACRYLATE", "inchikey": "SUMJDRRSFUWROA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-4-6-7-8-9-10-11-12-14(3)13-17-15(16)5-2/h5,14H,2,4,6-13H2,1,3H3", "smiles": "O=C(OCC(C)CCCCCCCCC)C=C"}, {"compound_id": 3430714, "pref_name": "7-(1,4'-BIPIPERIDIN-1'-YL)-1-CYCLOPROPYL-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "QXZKFGHEAOOAIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4O5/c28-22-17-12-21(27(31)32)20(13-19(17)26(16-4-5-16)14-18(22)23(29)30)25-10-6-15(7-11-25)24-8-2-1-3-9-24/h12-16H,1-11H2,(H,29,30)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(N4CCC(CC4)N5CCCCC5)c(cc3C1=O)[N+](=O)[O-]"}, {"compound_id": 3435700, "pref_name": "(S)-2-(3-(5H-DIBENZ[B,F]AZEPINE-5-YL)-3-OXOPROPYLAMINO)-3-PHENYL PROPANOICACID", "inchikey": "NFIIAKHHCPQNTK-QFIPXVFZSA-N", "inchi": "InChI=1S/C26H24N2O3/c29-25(16-17-27-22(26(30)31)18-19-8-2-1-3-9-19)28-23-12-6-4-10-20(23)14-15-21-11-5-7-13-24(21)28/h1-15,22,27H,16-18H2,(H,30,31)/t22-/m0/s1", "smiles": "OC(=O)[C@H](Cc1ccccc1)NCCC(=O)N2c3ccccc3C=Cc4ccccc24"}, {"compound_id": 3444973, "pref_name": "6-(4-(4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL)BUTYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "RICJLOLAYNNOOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N5O2S2/c24-16-14-15(27-13-12-26-14)17(25)23(16)7-2-1-6-21-8-10-22(11-9-21)18-19-4-3-5-20-18/h3-5H,1-2,6-13H2", "smiles": "O=C1N(CCCCN2CCN(CC2)c3ncccn3)C(=O)C4=C1SCCS4"}, {"compound_id": 3256822, "pref_name": "(3\u00df,5\u00df)-3-[(2,6-DIDEOXY-3,4-DI-O-METHYL-\u00df-D-RIBO-HEXOPYRANOSYL)OXY]-5,14,19-TRIHYDROXYCARD-20(22)-ENOLIDE", "inchikey": "VGZQSTTXBJBTFN-UHFFFAOYSA-N", "inchi": "InChI=1/C31H48O9/c1-18-27(37-4)24(36-3)14-26(39-18)40-20-5-10-29(17-32)22-6-9-28(2)21(19-13-25(33)38-16-19)8-12-31(28,35)23(22)7-11-30(29,34)15-20/h13,18,20-24,26-27,32,34-35H,5-12,14-17H2,1-4H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(OC)C(OC)C6)CCC5(CO)C4CCC23C"}, {"compound_id": 3219275, "pref_name": "CYCLOHEPTYLMETHYLAMINE", "inchikey": "CAOQEOHEZKVYOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17N/c9-7-8-5-3-1-2-4-6-8/h8H,1-7,9H2", "smiles": "NCC1CCCCCC1"}, {"compound_id": 3221254, "pref_name": "(1-METHYLETHYLIDENE)BIS(4,1-CYCLOHEXANEDIYLOXYCARBONYLIMINO(METHYL-3,1-PHENYLENE)IMINOCARBONYLOXY-2,1-ETHANEDIYL) BISMETHACRYLATE", "inchikey": "CZJPAXJJFQZCKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H60N4O12/c1-27(2)39(50)56-23-25-58-41(52)46-35-11-9-13-37(29(35)5)48-43(54)60-33-19-15-31(16-20-33)45(7,8)32-17-21-34(22-18-32)61-44(55)49-38-14-10-12-36(30(38)6)47-42(53)59-26-24-57-40(51)28(3)4/h9-14,31-34H,1,3,15-26H2,2,4-8H3,(H,46,52)(H,47,53)(H,48,54)(H,49,55)/t31-,32-,33-,34+", "smiles": "CC(=C)C(=O)OCCOC(=O)Nc1cccc(NC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)Nc2c(C)c(NC(=O)OCCOC(=O)C(=C)C)ccc2)c1C"}, {"compound_id": 3431862, "pref_name": "2-(4-AMINO-5-(4-HYDROXYPHENETHYL)-4H-1,2,4-TRIAZOL-3-YLTHIO)-1-(3-(THIOPHEN-2-YL)-5-P-TOLYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHANONE ", "inchikey": "YXENTPXWBSNHOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N6O2S2/c1-17-4-9-19(10-5-17)22-15-21(23-3-2-14-35-23)30-32(22)25(34)16-36-26-29-28-24(31(26)27)13-8-18-6-11-20(33)12-7-18/h2-7,9-12,14,22,33H,8,13,15-16,27H2,1H3", "smiles": "Cc1ccc(cc1)C2CC(=NN2C(=O)CSc3nnc(CCc4ccc(O)cc4)n3N)c5cccs5"}, {"compound_id": 2320125, "pref_name": "BMS-863233", "inchikey": "UNDKJUKLBNARIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3O2.ClH/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9;/h3-4,6,9,16H,1-2,5H2,(H,17,18,19);1H", "smiles": "Cl.O=c1[nH]c(C2CCCN2)nc2c1oc1ccc(Cl)cc12"}, {"compound_id": 3445458, "pref_name": "4-(CYCLOHEXYLMETHYL)-6-(6-HYDROXYPYRIDIN-3-YL)-2-(2-MORPHOLINOETHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "GFGGHGYYODWHRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N6O3/c32-22-9-6-19(16-27-22)20-7-8-21-24(29-20)31(17-18-4-2-1-3-5-18)25(33)23(28-21)26-10-11-30-12-14-34-15-13-30/h6-9,16,18H,1-5,10-15,17H2,(H,26,28)(H,27,32)", "smiles": "Oc1ccc(cn1)c2ccc3N=C(NCCN4CCOCC4)C(=O)N(CC5CCCCC5)c3n2"}, {"compound_id": 3448617, "pref_name": "SAMADERINS A", "inchikey": "BHRGGWSNTHQGED-QNHMRRABSA-N", "inchi": "InChI=1S/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3/t11-,12-,13+,14+,16-,17+,18-/m1/s1", "smiles": "CC1=CC(=O)[C@]2(C)[C@H]3[C@@H](O)[C@@H]4OC(=O)[C@H]5[C@]4(C)OC[C@@]35C(=O)C=C12"}, {"compound_id": 3251033, "pref_name": "7-HYDROXYQUINOLINE", "inchikey": "MDFPCFIBVKKSJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-5H,6H2", "smiles": "c1cc2C=CC(=O)Cc2nc1"}, {"compound_id": 3254437, "pref_name": "BENZOIC ACID, 5-[[4-[[7-(DIMETHYLAMINO)-1-HYDROXY-3-SULFO-2-NAPHTHALENYL]AZO][1,1-BIPHENYL]-4-YL]AZO]-2-HYDROXY-, DISODIUM SALT", "inchikey": "FPSFEXLDYWTNPA-UHFFFAOYSA-O", "inchi": "InChI=1S/C9H4FN3O2/c10-4-1-2-6-5(3-4)8(14)7(13-11)9(15)12-6/h1-3,11H/p+1", "smiles": "Fc1ccc2NC(=O)C(=[N+]=[N-])C(=O)c2c1"}, {"compound_id": 3457420, "pref_name": "1-(5-(2,5-DIMETHOXYSTYRYL)-2-(4-NITROPHENYL)-1,3,4-OXADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "KTQSVVZKFGLRLY-IZZDOVSWSA-N", "inchi": "InChI=1S/C20H19N3O6/c1-13(24)22-20(14-4-7-16(8-5-14)23(25)26)29-19(21-22)11-6-15-12-17(27-2)9-10-18(15)28-3/h4-12,20H,1-3H3/b11-6+", "smiles": "COc1ccc(OC)c(\\C=C\\C2=NN(C(O2)c3ccc(cc3)[N+](=O)[O-])C(=O)C)c1"}, {"compound_id": 3435164, "pref_name": "3-((4-CHLOROPHENYLTHIO)METHYL)-N4,N5-DIPROPYLISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "WLARUADUOVYCNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClN3O3S/c1-3-9-20-17(23)15-14(11-26-13-7-5-12(19)6-8-13)22-25-16(15)18(24)21-10-4-2/h5-8H,3-4,9-11H2,1-2H3,(H,20,23)(H,21,24)", "smiles": "CCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCCC"}, {"compound_id": 3234489, "pref_name": "9,12-OCTADECADIENYL METHACRYLATE", "inchikey": "YFEDUIROCRGMGU-UHFFFAOYSA-N", "inchi": "InChI=1/C22H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h8-9,11-12H,2,4-7,10,13-20H2,1,3H3", "smiles": "O=C(OCCCCCCCCC=CCC=CCCCCC)C(=C)C"}, {"compound_id": 3226439, "pref_name": "BENZENE, 1-[2-(2-CHLOROETHOXY)ETHOXY]-4-(1,1,3,3-TETRAMETHYLBUTYL)-", "inchikey": "FITQCDWGUKECBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29ClO2/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9H,10-14H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(OCCOCCCl)cc1"}, {"compound_id": 3450094, "pref_name": "5-[[4-(4-CHLORO-3-NITRO-BENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "CPUCGATWMLEZTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClN3O5S/c18-12-6-3-10(8-14(12)21(24)25)16(23)26-11-4-1-9(2-5-11)7-13-15(22)20-17(27)19-13/h1-6,8,13H,7H2,(H2,19,20,22,27)", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3228117, "pref_name": "3-METHOXY-2,2-DIMETHYLOXIRANE", "inchikey": "FPKWGRVMLLIFSY-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2/c1-5(2)4(6-3)7-5/h4H,1-3H3", "smiles": "O(C)C1OC1(C)C"}, {"compound_id": 2127489, "pref_name": "NAVARIXIN", "inchikey": "AFTCWZSEWTXWTL-BTQNPOSSSA-N", "inchi": "InChI=1S/C21H23N3O5.H2O/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4;/h6-10,13,22-23,25H,5H2,1-4H3;1H2/t13-;/m1./s1", "smiles": "CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1.O"}, {"compound_id": 3428748, "pref_name": "N-(3-PYRIDYLMETHYL)PYRROLIDINE", "inchikey": "YFCWBKBNFCDPDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h3-5,8H,1-2,6-7,9H2", "smiles": "C(N1CCCC1)c2cccnc2"}, {"compound_id": 3457145, "pref_name": "3,4-DICHLORO-N-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "CXMVNXYQQWQYJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl3F3NO2S/c14-9-3-2-8(6-10(9)15)23(21,22)20-12-4-1-7(5-11(12)16)13(17,18)19/h1-6,20H", "smiles": "FC(F)(F)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(Cl)c1"}, {"compound_id": 3200279, "pref_name": "5-ISOBENZOFURANCARBOXYLIC ACID, 1,3-DIHYDRO-1,3-DIOXO-, OXYBIS(METHYLENEOXYMETHYLENE) ESTER", "inchikey": "KVUKZSJWHADELQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14O13/c23-17(11-1-3-13-15(5-11)21(27)34-19(13)25)32-9-30-7-29-8-31-10-33-18(24)12-2-4-14-16(6-12)22(28)35-20(14)26/h1-6H,7-10H2", "smiles": "O=C(OCOCOCOCOC(=O)c1cc2c(cc1)C(=O)OC2=O)c1cc2c(cc1)C(=O)OC2=O"}, {"compound_id": 3202883, "pref_name": "3,4-DICHLORO-1,2,5-THIADIAZOLE", "inchikey": "YNZQOVYRCBAMEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Cl2N2S/c3-1-2(4)6-7-5-1", "smiles": "Clc1nsnc1Cl"}, {"compound_id": 3252247, "pref_name": "1,2,5,6,9,10-HEXABROMOCYCLODODECANE", "inchikey": "DEIGXXQKDWULML-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2", "smiles": "BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br"}, {"compound_id": 3202109, "pref_name": "MOXICOUMONE", "inchikey": "KHVVROKBGPRWFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2O6/c1-17-14-21(25)30-20-16-18(28-12-6-23-2-8-26-9-3-23)15-19(22(17)20)29-13-7-24-4-10-27-11-5-24/h14-16H,2-13H2,1H3", "smiles": "CC1=CC(=O)Oc2cc(OCCN3CCOCC3)cc(OCCN4CCOCC4)c12"}, {"compound_id": 3430755, "pref_name": "5,6-DIMETHOXY-2-(4-(PYRROLIDIN-1-YLMETHYL)BENZYL)-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "XMCHSNBMJUOVNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO3/c1-26-21-13-18-12-19(23(25)20(18)14-22(21)27-2)11-16-5-7-17(8-6-16)15-24-9-3-4-10-24/h5-8,13-14,19H,3-4,9-12,15H2,1-2H3", "smiles": "COc1cc2CC(Cc3ccc(CN4CCCC4)cc3)C(=O)c2cc1OC"}, {"compound_id": 3237457, "pref_name": "2,4-D CHLOROCROTYL ESTER", "inchikey": "NEVMZYLKPFGDJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11Cl3O3/c13-5-1-2-6-17-12(16)8-18-11-4-3-9(14)7-10(11)15/h1-4,7H,5-6,8H2", "smiles": "ClCC=CCOC(=O)COC1=C(Cl)C=C(Cl)C=C1"}, {"compound_id": 3439125, "pref_name": "N-(1-(2,4-DIFLUOROPHENYL)BUT-3-ENYL)-2,4,5-TRIFLUOROANILINE", "inchikey": "BTBXPQUCNVMLDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12F5N/c1-2-3-15(10-5-4-9(17)6-11(10)18)22-16-8-13(20)12(19)7-14(16)21/h2,4-8,15,22H,1,3H2", "smiles": "Fc1ccc(C(CC=C)Nc2cc(F)c(F)cc2F)c(F)c1"}, {"compound_id": 3243643, "pref_name": "C.I. 69020", "inchikey": "RPQNSJZVMKWIRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H25N3O7/c1-53-30-19-18-28(44-42(51)21-10-4-2-5-11-21)32-34(30)41(50)31-26(40(32)49)17-16-23-27-20-29(45-43(52)22-12-6-3-7-13-22)33-35(37(27)46-36(23)31)39(48)25-15-9-8-14-24(25)38(33)47/h2-20,46H,1H3,(H,44,51)(H,45,52)", "smiles": "COc1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1c(ccc3c1[nH]c1c3cc(NC(=O)c3ccccc3)c3c1C(=O)c1c(cccc1)C3=O)C2=O"}, {"compound_id": 3252791, "pref_name": "1-METHYL-1-PHENYLETHYL PEROXYNEODECANOATE", "inchikey": "UTFZIZRBHWOWMD-UHFFFAOYSA-N", "inchi": "InChI=1/C19H30O3/c1-7-19(6,14-13-15(2)3)17(20)21-22-18(4,5)16-11-9-8-10-12-16/h8-12,15H,7,13-14H2,1-6H3", "smiles": "O=C(OOC(C=1C=CC=CC1)(C)C)C(C)(CC)CCC(C)C"}, {"compound_id": 3198268, "pref_name": "TOLPIPRAZOLE", "inchikey": "IYBFBADVQPQHLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N4/c1-14-4-3-5-17(12-14)21-10-8-20(9-11-21)7-6-16-13-15(2)18-19-16/h3-5,12-13H,6-11H2,1-2H3,(H,18,19)", "smiles": "Cc1[nH]nc(CCN2CCN(CC2)c3cccc(C)c3)c1"}, {"compound_id": 3234434, "pref_name": "3,3'-[(2,5-DICHLORO-1,4-PHENYLENE)BIS[IMINO(1-ACETYL-2-OXOETHANE-1,2-DIYL)AZO]]BISPHTHALIC ACID", "inchikey": "QDWHZSGFTFBNGB-UHFFFAOYSA-N", "inchi": "InChI=1/C30H22Cl2N6O12/c1-11(39)23(25(41)37-35-17-7-3-5-13(27(43)44)21(17)29(47)48)33-19-9-16(32)20(10-15(19)31)34-24(12(2)40)26(42)38-36-18-8-4-6-14(28(45)46)22(18)30(49)50/h3-10,23-24,33-34H,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)", "smiles": "O=C(O)C=1C=CC=C(N=NC(=O)C(NC2=CC(Cl)=C(C=C2Cl)NC(C(=O)N=NC3=CC=CC(C(=O)O)=C3C(=O)O)C(=O)C)C(=O)C)C1C(=O)O"}, {"compound_id": 2126486, "pref_name": "DIPYRONE", "inchikey": "UNZIDPIPYUMVPA-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H17N3O4S.Na.H2O/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h4-8H,9H2,1-3H3,(H,18,19,20);;1H2/q;+1;/p-1", "smiles": "Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.O.[Na+]"}, {"compound_id": 3219895, "pref_name": "PERFLUOROHEXANESULPHONYL FLUORIDE", "inchikey": "HSDJWNJDPDJOEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F14O2S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22", "smiles": "O=[S](C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)F"}, {"compound_id": 2321752, "pref_name": "ALLICIN", "inchikey": "JDLKFOPOAOFWQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2", "smiles": "C=CCS[S+]([O-])CC=C"}, {"compound_id": 3251188, "pref_name": "2-ACETYL-3,5-DIMETHYLFURAN", "inchikey": "SQWQZVDNBPEROH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3", "smiles": "CC(=O)c1c(C)cc(C)o1"}, {"compound_id": 3251242, "pref_name": "6-ISOBUTYL-1,1,3,3-TETRAMETHYLINDAN-5-OL", "inchikey": "NZXCKXLASHGCFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O/c1-11(2)7-12-8-13-14(9-15(12)18)17(5,6)10-16(13,3)4/h8-9,11,18H,7,10H2,1-6H3", "smiles": "CC(C)Cc1c(O)cc2c(c1)C(C)(C)CC2(C)C"}, {"compound_id": 3196433, "pref_name": "BORATED LECITHIN", "inchikey": "XLKQWAMTMYIQMG-SVUPRYTISA-N", "inchi": "InChI=1S/C52H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-41,50H,6-7,12-13,18-19,24-25,30-31,36-37,42-49H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-/t50-/m1/s1", "smiles": "CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC"}, {"compound_id": 3242361, "pref_name": "NITROGUANIDINE", "inchikey": "IDCPFAYURAQKDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)", "smiles": "NC(N)=N[N+]([O-])=O"}, {"compound_id": 3256496, "pref_name": "2-(ALLYLOXY)-N-(2-(DIETHYLAMINO)ETHYL)-ALPHA,ALPHA,ALPHA-TRIFLUORO-P-TOLUAMIDE HYDROCHLORIDE", "inchikey": "PYBOYPRLHMLIIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23F3N2O2/c1-4-11-24-15-12-13(17(18,19)20)7-8-14(15)16(23)21-9-10-22(5-2)6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,21,23)", "smiles": "[Cl-].CCN(CC)CCNC(=O)c1c(OCC=C)cc(cc1)C(F)(F)F.[H+]"}, {"compound_id": 3442943, "pref_name": "ETHYL 6-METHYL-2-THIOXO-4-(4-(3-(4-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "AHXNJIGEQAEXKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F3N4O2S2/c1-3-31-19(30)17-12(2)26-20(32)29-18(17)13-4-8-15(9-5-13)27-21(33)28-16-10-6-14(7-11-16)22(23,24)25/h4-11,18H,3H2,1-2H3,(H2,26,29,32)(H2,27,28,33)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3ccc(cc3)C(F)(F)F)cc2"}, {"compound_id": 3202451, "pref_name": "3-HYDROXYNAPHTHALENE-2,6-DISULPHONIC ACID", "inchikey": "IJMIXVXSQKGSPW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8O7S2/c11-9-4-7-3-8(18(12,13)14)2-1-6(7)5-10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)", "smiles": "O=S(=O)(O)C1=CC=C2C=C(C(O)=CC2=C1)S(=O)(=O)O"}, {"compound_id": 3221220, "pref_name": "METHYL 4-AMINO-O-ANISATE", "inchikey": "YUPQMVSYNJQULF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5H,10H2,1-2H3", "smiles": "COC(=O)c1c(OC)cc(N)cc1"}, {"compound_id": 3195798, "pref_name": "6-METHYL-4(1H)-PYRIMIDINONE", "inchikey": "LHRIUKSRPHFASO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)", "smiles": "Cc1cc(=O)nc[nH]1"}, {"compound_id": 3213201, "pref_name": "N,N-DI(2H3)METHYL(2H)FORMAMIDE", "inchikey": "ZMXDDKWLCZADIW-YYWVXINBSA-N", "inchi": "InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3/i1D3,2D3,3D", "smiles": "[2H]C(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H]"}, {"compound_id": 3255683, "pref_name": "FURAN, 2,2,3,3,4,4-HEXAFLUOROTETRAHYDRO-5-(2,2,2-TRIFLUORO-1,1-BIS(TRIFLUOROMETHYL)ETHYL)-", "inchikey": "PCNHGPSESDZSRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HF15O/c9-3(10)1(24-8(22,23)4(3,11)12)2(5(13,14)15,6(16,17)18)7(19,20)21/h1H", "smiles": "C1(C(C(C(F)(O1)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3450843, "pref_name": "3-TERT-BUTYL-1-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "BZXKFNYGLRMSCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14F3N5OS/c1-11(2,3)7-5-6(20(4)19-7)8(21)16-10-18-17-9(22-10)12(13,14)15/h5H,1-4H3,(H,16,18,21)", "smiles": "Cn1nc(cc1C(=O)Nc2nnc(s2)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3257674, "pref_name": "1-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]PYRROLIDINE-2,5-DIONE", "inchikey": "DOHHWSJQPNKWBM-FMIVXFBMSA-N", "inchi": "InChI=1S/C14H21NO2/c1-11(2)5-4-6-12(3)9-10-15-13(16)7-8-14(15)17/h5,9H,4,6-8,10H2,1-3H3/b12-9+", "smiles": "CC(C)=CCCC(C)=CCN1C(=O)CCC1=O"}, {"compound_id": 3244285, "pref_name": "OCTANOIC ACID, DECYL ESTER", "inchikey": "WVWRBUIUZMBLNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-3-5-7-9-10-11-13-15-17-20-18(19)16-14-12-8-6-4-2/h3-17H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)CCCCCCC"}, {"compound_id": 3229573, "pref_name": "1H-INDOL-3-OL, 2-[9-CHLORO-3-(SULFOOXY)NAPHTHO[1,2-B]THIEN-2-YL]-, HYDROGEN SULFATE (ESTER), DISODIUM SALT", "inchikey": "VQNHJDZRCIAIHS-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H12ClNO8S3/c21-13-6-3-4-10-8-9-12-18(30-33(26,27)28)20(31-19(12)15(10)13)16-17(29-32(23,24)25)11-5-1-2-7-14(11)22-16/h1-9,22H,(H,23,24,25)(H,26,27,28)", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)Oc1c([nH]c2c1cccc2)c1c(OS(=O)(=O)[O-])c2c(s1)c1c(Cl)cccc1cc2"}, {"compound_id": 3261696, "pref_name": "N-CYCLOHEXYL-N'-[2-(4-MORPHOLINYL)ETHYL]THIOUREA", "inchikey": "AKYYGBUVZFGJNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25N3OS/c18-13(15-12-4-2-1-3-5-12)14-6-7-16-8-10-17-11-9-16/h12H,1-11H2,(H2,14,15,18)", "smiles": "S=C(NCCN1CCOCC1)NC1CCCCC1"}, {"compound_id": 3207523, "pref_name": "AZOLIMINE", "inchikey": "KPMDCTAAOGEIKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O/c1-12-9(14)7-13(10(12)11)8-5-3-2-4-6-8/h2-6,11H,7H2,1H3", "smiles": "CN1C(=O)CN(C1=N)c2ccccc2"}, {"compound_id": 3262366, "pref_name": "DIDODECYL PHOSPHONATE", "inchikey": "KQWYQZYVKPPMBX-UHFFFAOYSA-N", "inchi": "InChI=1/C24H51O3P/c1-3-5-7-9-11-13-15-17-19-21-23-26-28(25)27-24-22-20-18-16-14-12-10-8-6-4-2/h28H,3-24H2,1-2H3", "smiles": "O=P(OCCCCCCCCCCCC)OCCCCCCCCCCCC"}, {"compound_id": 3212361, "pref_name": "3-CHLORO-4-FLUOROANISOLE", "inchikey": "RWKKEILFRAYSDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClFO/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,1H3", "smiles": "COc1ccc(F)c(Cl)c1"}, {"compound_id": 3230592, "pref_name": "BRYONIOSIDE B", "inchikey": "BQYXEGPEDSNOPN-UEOQDMPUSA-N", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(CC[C@@H]6[C@H](C)CC[C@H](C(C)(C)O)O)C)C)C)C3(C)C)CO)O)O)O)O)O"}, {"compound_id": 3240036, "pref_name": "OCTYL CYCLOHEXANECARBOXYLATE", "inchikey": "TZBMAJZGRONTGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h14H,2-13H2,1H3", "smiles": "CCCCCCCCOC(=O)C1CCCCC1"}, {"compound_id": 3448687, "pref_name": "(E)-1-(4-CHLOROBENZYL)-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "IGXYTYGNNMQNEZ-SRZZPIQSSA-N", "inchi": "InChI=1S/C19H13ClN4O3/c20-14-7-5-13(6-8-14)12-23-17-4-2-1-3-16(17)22-19(23)21-11-15-9-10-18(27-15)24(25)26/h1-11H,12H2/b21-11+", "smiles": "[O-][N+](=O)c1oc(\\C=N\\c2nc3ccccc3n2Cc4ccc(Cl)cc4)cc1"}, {"compound_id": 3429039, "pref_name": "(+)-USNIC ACID", "inchikey": "WEYVVCKOOFYHRW-SFHVURJKSA-N", "inchi": "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1", "smiles": "CC(=O)C1=C(O)C=C2Oc3c(C(=O)C)c(O)c(C)c(O)c3[C@@]2(C)C1=O"}, {"compound_id": 3439053, "pref_name": "1-[(4-NITRO-PHENYLCARBAMOYL)-METHYL]-3-ALLYL-CARBAMOYLPYRIDINIUM CHLORIDE", "inchikey": "JWUQCCXYUXZUJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O4.ClH/c1-2-9-18-17(23)13-4-3-10-20(11-13)12-16(22)19-14-5-7-15(8-6-14)21(24)25;/h2-8,10-11H,1,9,12H2,(H-,18,19,22,23);1H", "smiles": "[Cl-].[O-][N+](=O)c1ccc(NC(=O)C[n+]2cccc(c2)C(=O)NCC=C)cc1"}, {"compound_id": 3240683, "pref_name": "2,2,2-TRIPHENYLACETOPHENONE", "inchikey": "CFBBKHROQRFCNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20O/c27-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H", "smiles": "O=C(c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3245470, "pref_name": "4-(3-CYCLOHEXEN-1-YL)PYRIDINE", "inchikey": "USWHHVUCKNMIRS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-2,6-10H,3-5H2", "smiles": "N=1C=CC(=CC1)C2CC=CCC2"}, {"compound_id": 3226398, "pref_name": "SODIUM 1-ACETOXYTETRADECANOL SULPHATE", "inchikey": "SHKGAKZTRCENGN-UHFFFAOYSA-M", "inchi": "InChI=1/C16H32O6S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(21-15(2)17)22-23(18,19)20;/h16H,3-14H2,1-2H3,(H,18,19,20);/q;+1/p-1", "smiles": "[Na+].O=C(OC(OS(=O)(=O)[O-])CCCCCCCCCCCCC)C"}, {"compound_id": 3451814, "pref_name": "3-(4-METHYLPHENYL)-4-[(4-PHENYLPIPERAZIN-1-YL)METHYL]SYDNONE", "inchikey": "LXSNFYLXBSKJKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O2/c1-16-7-9-18(10-8-16)24-19(20(25)26-21-24)15-22-11-13-23(14-12-22)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3", "smiles": "Cc1ccc(cc1)[n+]2noc([O-])c2CN3CCN(CC3)c4ccccc4"}, {"compound_id": 3429599, "pref_name": "ISARIDIN E", "inchikey": "RTZWJENDDHDLIV-UTKDJJAFSA-N", "inchi": "InChI=1S/C35H53N5O7/c1-21(2)19-27-34(45)40-18-12-15-26(40)31(42)37-25(20-24-13-10-9-11-14-24)33(44)39(8)30(23(5)6)35(46)38(7)29(22(3)4)32(43)36-17-16-28(41)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,43)(H,37,42)/t25-,26-,27?,29-,30-/m0/s1", "smiles": "CC(C)CC1OC(=O)CCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C1=O"}, {"compound_id": 3253429, "pref_name": "1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXO-5-[[2-(3-PHENYL-1,2,4-OXADIAZOL-5-YL)PHENYL]AZO]NICOTINONITRILE", "inchikey": "CFSKOYDJFFEWTM-UHFFFAOYSA-N", "inchi": "InChI=1/C21H14N6O3/c1-12-15(11-22)19(28)24-20(29)17(12)26-25-16-10-6-5-9-14(16)21-23-18(27-30-21)13-7-3-2-4-8-13/h2-10H,1H3,(H2,24,28,29)", "smiles": "N#CC=1C(=O)NC(O)=C(N=NC=2C=CC=CC2C3=NC(=NO3)C=4C=CC=CC4)C1C"}, {"compound_id": 3243230, "pref_name": "TUTIN", "inchikey": "CCAZWUJBLXKBAY-ULZPOIKGSA-N", "inchi": "InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1", "smiles": "CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O"}, {"compound_id": 3208953, "pref_name": "(TRIPHENYLPHOSPHORANYLIDENE)ACETALDEHYDE", "inchikey": "CQCAYWAIRTVXIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H", "smiles": "O=CC=P(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3246116, "pref_name": "BENZENAMINE, 2-NITRO-5-(PHENYLTHIO)-", "inchikey": "AJGJUXSVUPXOHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O2S/c13-11-8-10(6-7-12(11)14(15)16)17-9-4-2-1-3-5-9/h1-8H,13H2", "smiles": "Nc1c(ccc(Sc2ccccc2)c1)[N+](=O)[O-]"}, {"compound_id": 3246474, "pref_name": "BENZENEMETHANOL, 4-AMINO-.ALPHA.-(4-AMINO-3-METHYLPHENYL)-.ALPHA.-(2-CHLOROPHENYL)-3-METHYL-", "inchikey": "ONGDAVRPAVGLAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O/c1-13-11-15(7-9-19(13)23)21(25,17-5-3-4-6-18(17)22)16-8-10-20(24)14(2)12-16/h3-12,25H,23-24H2,1-2H3", "smiles": "Cc1c(N)ccc(c1)C(O)(c1cc(C)c(N)cc1)c1c(Cl)cccc1"}, {"compound_id": 3261781, "pref_name": "BENZONITRILE, 2-(3-((1,1-DIMETHYLETHYL)AMINO)-2-HYDROXYPROPOXY)-5-HYDROXY-", "inchikey": "YKEYQHVHOYKQGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O3/c1-14(2,3)16-8-12(18)9-19-13-5-4-11(17)6-10(13)7-15/h4-6,12,16-18H,8-9H2,1-3H3", "smiles": "CC(C)(C)NCC(COc1ccc(cc1C#N)O)O"}, {"compound_id": 2125528, "pref_name": "TRIFLURIDINE", "inchikey": "VSQQQLOSPVPRAZ-RRKCRQDMSA-N", "inchi": "InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F"}, {"compound_id": 3442077, "pref_name": "3-(3-TRIFLUOROMETHYLBENZENESELENONYL)-[1,2,4]TRIAZOLE-1-CARBOXYLIC ACID DIETHYLAMIDE", "inchikey": "DSIBPIIXJWMTIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15F3N4O3Se/c1-3-20(4-2)13(22)21-9-18-12(19-21)25(23,24)11-7-5-6-10(8-11)14(15,16)17/h5-9H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)[Se](=O)(=O)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3456568, "pref_name": "2-BROMO-N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)BENZAMIDE", "inchikey": "GCQRSLZMHOJBGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrClN3OS/c16-12-4-2-1-3-11(12)13(21)18-15-20-19-14(22-15)9-5-7-10(17)8-6-9/h1-8H,(H,18,20,21)", "smiles": "Clc1ccc(cc1)c2nnc(NC(=O)c3ccccc3Br)s2"}, {"compound_id": 3447009, "pref_name": "N-(4-(4-ACETAMIDOPHENOXY)PHENYL)NICOTINAMIDE", "inchikey": "AIQNWGQXQDLBFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O3/c1-14(24)22-16-4-8-18(9-5-16)26-19-10-6-17(7-11-19)23-20(25)15-3-2-12-21-13-15/h2-13H,1H3,(H,22,24)(H,23,25)", "smiles": "CC(=O)Nc1ccc(Oc2ccc(NC(=O)c3cccnc3)cc2)cc1"}, {"compound_id": 3203225, "pref_name": "2-(2-AMINOETHYL)PYRIDINE", "inchikey": "XPQIPUZPSLAZDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2", "smiles": "C1=CC=NC(=C1)CCN"}, {"compound_id": 3427384, "pref_name": "8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE", "inchikey": "WTTIBCHOELPGFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3S/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)", "smiles": "CC1CN2C(=S)Nc3cccc(CN1CC=C(C)C)c23"}, {"compound_id": 3212317, "pref_name": "PENTYL 2-HYDROXYBENZOATE", "inchikey": "RANVDUNFZBMTBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3", "smiles": "CCCCCOC(=O)c1ccccc1O"}, {"compound_id": 3232219, "pref_name": "(\u00b1)-5-BROMO-6-METHOXY-A-METHYLNAPHTHALENE-2-ACETIC ACID", "inchikey": "JZRWXNBIQCMXSU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13BrO3/c1-8(14(16)17)9-3-5-11-10(7-9)4-6-12(18-2)13(11)15/h3-8H,1-2H3,(H,16,17)", "smiles": "O=C(O)C(C1=CC=C2C(Br)=C(OC)C=CC2=C1)C"}, {"compound_id": 3260207, "pref_name": "ETHYL [4-[[(5-ETHYL-1,3,4-THIADIAZOL-2-YL)AMINO]SULPHONYL]PHENYL]-CARBAMATE", "inchikey": "VFJBHCMPCGLIHV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N4O4S2/c1-3-11-15-16-12(22-11)17-23(19,20)10-7-5-9(6-8-10)14-13(18)21-4-2/h5-8H,3-4H2,1-2H3,(H,14,18)(H,16,17)", "smiles": "O=C(OCC)NC1=CC=C(C=C1)S(=O)(=O)NC2=NN=C(S2)CC"}, {"compound_id": 3429927, "pref_name": "METAXON", "inchikey": "WHKUVVPPKQRRBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)", "smiles": "Cc1cc(Cl)ccc1OCC(=O)O"}, {"compound_id": 3237210, "pref_name": "1-(O-TOLYL)PIPERAZINE", "inchikey": "WICKLEOONJPMEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2/c1-10-4-2-3-5-11(10)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3", "smiles": "Cc1c(cccc1)N1CCNCC1"}, {"compound_id": 3250731, "pref_name": "NEOHEPTANEPEROXOIC ACID, 1,1-DIMETHYLETHYL ESTER", "inchikey": "VNJISVYSDHJQFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O3/c1-10(2,3)8-7-9(12)13-14-11(4,5)6/h7-8H2,1-6H3", "smiles": "CC(C)(C)CCC(=O)OOC(C)(C)C"}, {"compound_id": 2324534, "pref_name": "BI 653048", "inchikey": "AUIFRJWXYUNPPV-QFIPXVFZSA-N", "inchi": "InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1", "smiles": "CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1"}, {"compound_id": 3245759, "pref_name": "4'-BROMO-[1,1'-BIPHENYL]-4-OL ACETATE", "inchikey": "PZPSICDSQWAIBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrO2/c1-10(16)17-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9H,1H3", "smiles": "CC(=O)Oc1ccc(cc1)c2ccc(Br)cc2"}, {"compound_id": 3245280, "pref_name": "BACITRACIN", "inchikey": "KHLIFJVRJNYFGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,39-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)", "smiles": "CCC(C)C(N)C1=NC(CS1)C(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(C(C)CC)C(=O)NC1CCCCNC(=O)C(CC(N)=O)NC(=O)C(CC(O)=O)NC(=O)C(CC2C=NC=N2)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(CCCN)NC1=O)C(C)CC"}, {"compound_id": 3219124, "pref_name": "(Z)-7,7-DIETHOXYHEPT-3-ENE", "inchikey": "BOALWZNGHWYCRG-FPLPWBNLSA-N", "inchi": "InChI=1/C11H22O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-8,11H,4-6,9-10H2,1-3H3", "smiles": "O(CC)C(OCC)CCC=CCC"}, {"compound_id": 3254906, "pref_name": "2-CHLORO-4-(CHLOROMETHYL)-1-(1-METHYLETHOXY)BENZENE", "inchikey": "XZECPLIMOPAQFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Cl2O/c1-7(2)13-10-4-3-8(6-11)5-9(10)12/h3-5,7H,6H2,1-2H3", "smiles": "CC(C)Oc1c(Cl)cc(CCl)cc1"}, {"compound_id": 3252396, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXATRITRIACONTAN-1-OL", "inchikey": "JQSKOFXNLZGQLQ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3249704, "pref_name": "N-ISOVALERYLGLUTAMIC ACID", "inchikey": "HCVIJONZMYVLAW-ZETCQYMHSA-N", "inchi": "InChI=1S/C10H17NO5/c1-6(2)5-8(12)11-7(10(15)16)3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1", "smiles": "CC(C)CC(=O)N[C@@H](CCC(O)=O)C(O)=O"}, {"compound_id": 3246547, "pref_name": "PIPERIDIN-4-ONE, N-BOC PROTECTED", "inchikey": "ROUYFJUVMYHXFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4-7H2,1-3H3", "smiles": "CC(C)(C)OC(=O)N1CCC(=O)CC1"}, {"compound_id": 3231707, "pref_name": "N-ACETYL-DL-LEUCINE", "inchikey": "WXNXCEHXYPACJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)", "smiles": "CC(C)CC(NC(C)=O)C(O)=O"}, {"compound_id": 3458203, "pref_name": "(Z)-2-(5-((6-((4-METHYLBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "HJNJHKSENQOWFB-NHDPSOOVSA-N", "inchi": "InChI=1S/C24H19NO4S2/c1-15-2-4-16(5-3-15)14-29-20-9-8-18-10-17(6-7-19(18)12-20)11-21-23(28)25(13-22(26)27)24(30)31-21/h2-12H,13-14H2,1H3,(H,26,27)/b21-11-", "smiles": "Cc1ccc(COc2ccc3cc(\\C=C\\4/SC(=S)N(CC(=O)O)C4=O)ccc3c2)cc1"}, {"compound_id": 3198667, "pref_name": "17,21-DIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,11,20-TRIONE 21-ACETATE", "inchikey": "RZAMUHXEOMZXET-ABQXZQTJSA-N", "inchi": "InChI=1/C24H30O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-22(15,3)21(17)19(27)11-23(18,4)24(13,29)20(28)12-30-14(2)25/h7-8,10,13,17-18,21,29H,5-6,9,11-12H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CC(C)C4(O)C(=O)COC(=O)C)C"}, {"compound_id": 3229632, "pref_name": "CIS-3,7-DIMETHYL-2,6-OCTADIENYL 3-METHYL-BUTANOATE.", "inchikey": "SOUKTGNMIRUIQN-NTEUORMPSA-N", "inchi": "InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9+", "smiles": "CC(C)CC(=O)OCC=C(C)CCC=C(C)C"}, {"compound_id": 3200661, "pref_name": "SODIUM HYPOBROMITE", "inchikey": "CRWJEUDFKNYSBX-UHFFFAOYSA-N", "inchi": "InChI=1/BrO.Na/c1-2;/q-1;+1", "smiles": "[Na+].[O-]Br"}, {"compound_id": 3258611, "pref_name": "BIS(2-ETHYLBUTYL) PHTHALATE", "inchikey": "RXUXJHZMTDAMFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30O4/c1-5-15(6-2)13-23-19(21)17-11-9-10-12-18(17)20(22)24-14-16(7-3)8-4/h9-12,15-16H,5-8,13-14H2,1-4H3", "smiles": "CCC(CC)COC(=O)c1c(cccc1)C(=O)OCC(CC)CC"}, {"compound_id": 3224058, "pref_name": "4,5-DIHYDRO-4-[[2-METHOXY-5-METHYL-4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "XWBRDSPQNJLYFS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N4O13S3/c1-11-9-14(15(36-2)10-16(11)38(28,29)8-7-37-40(33,34)35)21-22-17-18(20(26)27)23-24(19(17)25)12-3-5-13(6-4-12)39(30,31)32/h3-6,9-10,17H,7-8H2,1-2H3,(H,26,27)(H,30,31,32)(H,33,34,35)", "smiles": "O=C(O)C1=NN(C(=O)C1N=NC=2C=C(C(=CC2OC)S(=O)(=O)CCOS(=O)(=O)O)C)C3=CC=C(C=C3)S(=O)(=O)O"}, {"compound_id": 2318888, "pref_name": "PROPOXYCAINE HYDROCHLORIDE", "inchikey": "GITPCGSPKUQZTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O3.ClH/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H", "smiles": "CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl"}, {"compound_id": 3428433, "pref_name": "4-{2-BUTYL-5-[1,3-DIBUTYL-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "KPIRUMRVPGQFQD-MOHJPFBDSA-N", "inchi": "InChI=1S/C28H38N4O4/c1-5-8-11-25-29-19-23(32(25)20-21-12-14-22(15-13-21)27(34)36-4)18-24-26(33)31(17-10-7-3)28(35)30(24)16-9-6-2/h12-15,18-19H,5-11,16-17,20H2,1-4H3/b24-18-", "smiles": "CCCCN1C(=O)N(CCCC)\\C(=C/c2cnc(CCCC)n2Cc3ccc(cc3)C(=O)OC)\\C1=O"}, {"compound_id": 3199480, "pref_name": "ZINC00145757", "inchikey": "BVTLCUSPIGZVKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8FNS/c1-7-12-10(6-13-7)8-2-4-9(11)5-3-8/h2-6H,1H3", "smiles": "Cc1scc(n1)c2ccc(F)cc2"}, {"compound_id": 3252885, "pref_name": "ETHYL BUTYRATE", "inchikey": "OBNCKNCVKJNDBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3", "smiles": "CCCC(=O)OCC"}, {"compound_id": 3232545, "pref_name": "DIETHYL 1,4-CYCLOHEXANEDICARBOXYLATE", "inchikey": "KRJHRNUTLDTSKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O4/c1-3-15-11(13)9-5-7-10(8-6-9)12(14)16-4-2/h9-10H,3-8H2,1-2H3/t9-,10+", "smiles": "CCOC(=O)C1CCC(CC1)C(=O)OCC"}, {"compound_id": 3438979, "pref_name": "4-(2-(5-CHLORO-1H-BENZO[D]IMIDAZOLE-2-YL)VINYL)PHENOL", "inchikey": "OKFVCJIJYWSOQS-FPYGCLRLSA-N", "inchi": "InChI=1S/C15H11ClN2O/c16-11-4-7-13-14(9-11)18-15(17-13)8-3-10-1-5-12(19)6-2-10/h1-9,19H,(H,17,18)/b8-3+", "smiles": "Oc1ccc(\\C=C\\c2nc3cc(Cl)ccc3[nH]2)cc1"}, {"compound_id": 3440514, "pref_name": "(R)-(+)-1-(4-CHLOROPHENYL)PROPAN-1-OL", "inchikey": "TXAWBKBMGZKBNN-SECBINFHSA-N", "inchi": "InChI=1S/C9H11ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3/t9-/m1/s1", "smiles": "CC[C@@H](O)c1ccc(Cl)cc1"}, {"compound_id": 3441213, "pref_name": "3-(CYCLOPROPYLCARBAMOYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "GRRQKRFJCZTKFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3O3/c1-4-6(9(14)15)7(12-11-4)8(13)10-5-2-3-5/h5H,2-3H2,1H3,(H,10,13)(H,11,12)(H,14,15)", "smiles": "Cc1[nH]nc(C(=O)NC2CC2)c1C(=O)O"}, {"compound_id": 3261113, "pref_name": "4-(O-TOLYLAZO)RESORCINOL", "inchikey": "VIXGTWBKPFCGSF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12N2O2/c1-9-4-2-3-5-11(9)14-15-12-7-6-10(16)8-13(12)17/h2-8,16-17H,1H3", "smiles": "OC1=CC=C(N=NC=2C=CC=CC2C)C(O)=C1"}, {"compound_id": 3249717, "pref_name": "AMIFLOVERINE", "inchikey": "FWOMXAJIAWKNEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27NO3/c1-5-17(6-2)9-10-20-16-12-14(18-7-3)11-15(13-16)19-8-4/h11-13H,5-10H2,1-4H3", "smiles": "CCOc1cc(OCC)cc(OCCN(CC)CC)c1"}, {"compound_id": 3243343, "pref_name": "1-PENTANOL, 2-METHYL-2-PROPYL-", "inchikey": "VEOIPGBMBGMJFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-4-6-9(3,8-10)7-5-2/h10H,4-8H2,1-3H3", "smiles": "CCCC(C)(CO)CCC"}, {"compound_id": 3256627, "pref_name": "DIISOPROPYLZINC", "inchikey": "KDUNMLRPPVCIGP-UHFFFAOYSA-N", "inchi": "InChI=1S/2C3H7.Zn/c2*1-3-2;/h2*3H,1-2H3;", "smiles": "CC(C)[Zn]C(C)C"}, {"compound_id": 3205830, "pref_name": "METHYL 2-((1-OXOBUTYL)AMINO)BENZOATE", "inchikey": "MNUMHOYHSWYZPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-3-6-11(14)13-10-8-5-4-7-9(10)12(15)16-2/h4-5,7-8H,3,6H2,1-2H3,(H,13,14)", "smiles": "CCCC(=O)Nc1ccccc1C(=O)OC"}, {"compound_id": 3254394, "pref_name": "2-BUTYLOCTYL ACRYLATE", "inchikey": "YIQQHZJOSHVSCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-4-7-9-10-12-14(11-8-5-2)13-17-15(16)6-3/h6,14H,3-5,7-13H2,1-2H3", "smiles": "O=C(OCC(CCCC)CCCCCC)C=C"}, {"compound_id": 3448218, "pref_name": "2,2-DICHLORO-N-(4-CHLOROBENZYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "KIJNHKLLFCLTRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16Cl3NO/c1-3-13(9(2)14(13,16)17)12(19)18-8-10-4-6-11(15)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,18,19)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCc2ccc(Cl)cc2"}, {"compound_id": 3236061, "pref_name": "ACETAMIDE, N-[5-[BIS(2-METHOXYETHYL)AMINO]-2-[(2-BROMO-6-CYANO-4-NITROPHENYL)AZO]PHENYL]-", "inchikey": "IMTYOCTYFKYQBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23BrN6O5/c1-14(29)24-20-12-16(27(6-8-32-2)7-9-33-3)4-5-19(20)25-26-21-15(13-23)10-17(28(30)31)11-18(21)22/h4-5,10-12H,6-9H2,1-3H3,(H,24,29)/b26-25+", "smiles": "COCCN(CCOC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Br)cc(cc1C#N)[N+](=O)[O-]"}, {"compound_id": 2124560, "pref_name": "MEBENDAZOLE", "inchikey": "OPXLLQIJSORQAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)", "smiles": "COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1"}, {"compound_id": 3433420, "pref_name": "2-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]ACETIC ACID ETHYL ESTER ", "inchikey": "KPUFYMFRQUIXIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClN5O4/c1-4-22(9-13-6-7-15(18)19-8-13)17-14(23(25)26)10-21(12-20(17)3)11-16(24)27-5-2/h6-8H,4-5,9-12H2,1-3H3", "smiles": "CCOC(=O)CN1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2"}, {"compound_id": 3219695, "pref_name": "1,2,4,5,6,8(OR1,2,4,5,7,8)-HEXAHYDROXYANTHRAQUINONE", "inchikey": "MMRNCQMFQXTUGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O8/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2,15-20H", "smiles": "Oc1cc(O)c2C(=O)c3c(O)c(O)cc(O)c3C(=O)c2c1O"}, {"compound_id": 3197950, "pref_name": "4-CHLORO-5-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "PGAVDCUYQQGYAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,(H,13,14,15)(H,16,17,18)", "smiles": "Oc1c2c(Cl)cc(cc2cc(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3251904, "pref_name": "2-METHYL-1-(3,3,5-TRIMETHYLCYCLOHEXYL)PROPAN-1-ONE", "inchikey": "GEHCZEBBRIVDOD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c1-9(2)12(14)11-6-10(3)7-13(4,5)8-11/h9-11H,6-8H2,1-5H3", "smiles": "O=C(C(C)C)C1CC(C)CC(C)(C)C1"}, {"compound_id": 3244835, "pref_name": "ACTINOQUINOL", "inchikey": "YAMVZYRZAMBCED-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO4S/c1-2-16-9-5-6-10(17(13,14)15)8-4-3-7-12-11(8)9/h3-7H,2H2,1H3,(H,13,14,15)", "smiles": "CCOc1ccc(c2cccnc12)S(O)(=O)=O"}, {"compound_id": 3242473, "pref_name": "GLYCYLVALINE", "inchikey": "STKYPAFSDFAEPH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)", "smiles": "O=C(O)C(NC(=O)CN)C(C)C"}, {"compound_id": 3440720, "pref_name": "5-(5-(4-TERT-BUTYLPHENYL)-3,4-DICHLOROTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "NENNYARMFPESAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19Cl3FN3S/c1-23(2,3)13-10-8-12(9-11-13)19-17(25)18(26)20(31-19)22-28-21(29-30(22)4)16-14(24)6-5-7-15(16)27/h5-11H,1-4H3", "smiles": "Cn1nc(nc1c2sc(c(Cl)c2Cl)c3ccc(cc3)C(C)(C)C)c4c(F)cccc4Cl"}, {"compound_id": 3252304, "pref_name": "(7-AMINO-5-BUTYLPYRAZOLO[1,5-A]PYRIMIDIN-3-YL) HYDROGEN SULFATE", "inchikey": "LQIGRWPKNKBXFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O4S/c1-2-3-4-7-5-9(11)14-10(13-7)8(6-12-14)18-19(15,16)17/h5-6H,2-4,11H2,1H3,(H,15,16,17)", "smiles": "CCCCc1cc(N)n2c(c(cn2)OS(=O)(=O)O)n1"}, {"compound_id": 3214449, "pref_name": "N-[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]BUTYL]-1-HYDROXY-4-[2-[(2-METHOXYETHYL)AMINO]-2-OXOETHOXY]NAPHTHALENE-1-CARBOXAMIDE", "inchikey": "FJHUFSIAXILXDF-UHFFFAOYSA-N", "inchi": "InChI=1/C36H52N2O6/c1-8-34(3,4)26-16-17-31(29(24-26)35(5,6)9-2)43-22-13-12-20-38-33(40)36(41)19-18-30(27-14-10-11-15-28(27)36)44-25-32(39)37-21-23-42-7/h10-11,14-18,24,41H,8-9,12-13,19-23,25H2,1-7H3,(H,37,39)(H,38,40)", "smiles": "O=C(NCCOC)COC1=CCC(O)(C(=O)NCCCCOC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC)C=3C=CC=CC13"}, {"compound_id": 3203206, "pref_name": "2,6-DIMETHYLMORPHOLINE", "inchikey": "HNVIQLPOGUDBSU-UHFFFAOYSA-N", "smiles": "CC1CNCC(O1)C"}, {"compound_id": 3215473, "pref_name": "PROPANE, 1-CHLORO-2-METHYL-", "inchikey": "QTBFPMKWQKYFLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3", "smiles": "CC(C)CCl"}, {"compound_id": 3122887, "pref_name": "CMS-121", "inchikey": "OMHNVUCFPJJLKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO3/c22-18-10-9-13(11-19(18)23)17-12-20(24-14-5-1-2-6-14)15-7-3-4-8-16(15)21-17/h3-4,7-12,14,22-23H,1-2,5-6H2", "smiles": "Oc1ccc(-c2cc(OC3CCCC3)c3ccccc3n2)cc1O"}, {"compound_id": 3216112, "pref_name": "TIXOCORTOL PIVALATE", "inchikey": "BISFDZNIUZIKJD-XDANTLIUSA-N", "inchi": "InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1", "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CSC(=O)C(C)(C)C)O)C)O"}, {"compound_id": 3206682, "pref_name": "N-(BENZYL)-2-[[4-(MORPHOLINO)PHENYL]AZO]-3-OXOBUTYRAMIDE", "inchikey": "KSZYVSZMZJOOJU-UHFFFAOYSA-N", "inchi": "InChI=1/C21H24N4O3/c1-16(26)20(21(27)22-15-17-5-3-2-4-6-17)24-23-18-7-9-19(10-8-18)25-11-13-28-14-12-25/h2-10,20H,11-15H2,1H3,(H,22,27)", "smiles": "O=C(NCC=1C=CC=CC1)C(N=NC2=CC=C(C=C2)N3CCOCC3)C(=O)C"}, {"compound_id": 3255592, "pref_name": "SODIUM ALUMINUM SULFATE DODECAHYDRATE", "inchikey": "ZEMWIYASLJTEHQ-UHFFFAOYSA-J", "inchi": "InChI=1S/Al.Na.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;;2*(H2,1,2,3,4);12*1H2/q+3;+1;;;;;;;;;;;;;;/p-4", "smiles": "O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O"}, {"compound_id": 3218035, "pref_name": "1,2-DIBROMOPROPANE", "inchikey": "XFNJYAKDBJUJAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6Br2/c1-3(5)2-4/h3H,2H2,1H3", "smiles": "BrCC(Br)C"}, {"compound_id": 3244107, "pref_name": "1,1-DIETHOXYHEX-2-YNE", "inchikey": "VUNHOKCOJYJVBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-4-7-8-9-10(11-5-2)12-6-3/h10H,4-7H2,1-3H3", "smiles": "CCCC#CC(OCC)OCC"}, {"compound_id": 3236889, "pref_name": "ALPHA-ERYTHROIDINE", "inchikey": "IXPDLJKEPLTCOU-FFSVYQOJSA-N", "inchi": "InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3/t11-,13+,16+/m1/s1", "smiles": "CO[C@@H]1C[C@]23N(CC=C2C=C1)CC[C@@H]1COC(=O)C=C31"}, {"compound_id": 2127679, "pref_name": "PALIFOSFAMIDE", "inchikey": "BKCJZNIZRWYHBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)", "smiles": "O=P(O)(NCCCl)NCCCl"}, {"compound_id": 3228501, "pref_name": "TRIMETHYLOLPROPANE TRIMETHACRYLATE", "inchikey": "OKKRPWIIYQTPQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3", "smiles": "CCC(COC(=O)C(C)=C)(COC(=O)C(C)=C)COC(=O)C(C)=C"}, {"compound_id": 2122973, "pref_name": "AMINOCAPROIC ACID", "inchikey": "SLXKOJJOQWFEFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)", "smiles": "NCCCCCC(=O)O"}, {"compound_id": 3246950, "pref_name": "4-ETHENYL-PHENOL", "inchikey": "FUGYGGDSWSUORM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2", "smiles": "Oc1ccc(C=C)cc1"}, {"compound_id": 3211039, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(5-CHLORO-2-METHOXYPHENYL)-3-HYDROXY-4-[(2-METHOXY-5-NITROPHENYL)AZO]-", "inchikey": "LBHPJEIHPAGFBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19ClN4O6/c1-35-21-9-7-15(26)12-19(21)27-25(32)18-11-14-5-3-4-6-17(14)23(24(18)31)29-28-20-13-16(30(33)34)8-10-22(20)36-2/h3-13,28H,1-2H3,(H,27,32)/b29-23-", "smiles": "COc1c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)Nc2c(OC)ccc(Cl)c2)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3444306, "pref_name": "2-IODOPHENYLHYDRAZONO-1H-TETRAZOL-5-YL-ACETONITRILE", "inchikey": "XEHCGEDBUMZMTC-MDWZMJQESA-N", "inchi": "InChI=1S/C9H6IN7/c10-6-3-1-2-4-7(6)12-13-8(5-11)9-14-16-17-15-9/h1-4,12H,(H,14,15,16,17)/b13-8+", "smiles": "Ic1ccccc1N\\N=C(/C#N)\\c2nnn[nH]2"}, {"compound_id": 3457051, "pref_name": "6-(BUTYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "KTFWOLKJCSOIAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3S2/c1-3-4-8-15-10-7-5-6-9(11-10)14-16(2,12)13/h5-7H,3-4,8H2,1-2H3", "smiles": "CCCCSc1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3458133, "pref_name": "3,3'-(4-BENZYL-5-HYDROXY-2-OXO-6-PHENETHYLDIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)DIBENZAMIDE", "inchikey": "KYTKGYRYFOOIRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H36N4O4/c36-33(41)28-15-7-13-26(19-28)22-38-30(18-17-24-9-3-1-4-10-24)32(40)31(21-25-11-5-2-6-12-25)39(35(38)43)23-27-14-8-16-29(20-27)34(37)42/h1-16,19-20,30-32,40H,17-18,21-23H2,(H2,36,41)(H2,37,42)", "smiles": "NC(=O)c1cccc(CN2C(CCc3ccccc3)C(O)C(Cc4ccccc4)N(Cc5cccc(c5)C(=O)N)C2=O)c1"}, {"compound_id": 3202877, "pref_name": "TOLCICLATE", "inchikey": "CANCCLAKQQHLNK-UHFFFAOYNA-N", "inchi": "InChI=1S/C20H21NOS/c1-13-4-3-5-16(10-13)21(2)20(23)22-17-8-9-18-14-6-7-15(11-14)19(18)12-17/h3-5,8-10,12,14-15H,6-7,11H2,1-2H3/t14-,15+/m1/s1", "smiles": "CN(C(=S)Oc1ccc2C3CCC(C3)c2c1)c1cc(C)ccc1"}, {"compound_id": 3239024, "pref_name": "MDL 101", "inchikey": "XQAMVCHQGHAELT-YPAWHYETSA-N", "inchi": 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"C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C"}, {"compound_id": 3205082, "pref_name": "(9Z,12Z,15Z)-9,12,15-OCTADECATRIEN-1-OL", "inchikey": "IKYKEVDKGZYRMQ-PDBXOOCHSA-N", "inchi": "InChI=1/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,19H,2,5,8,11-18H2,1H3", "smiles": "OCCCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 3454359, "pref_name": "N-PROPYL-N-(PYRIDIN-3-YLMETHYL)PROPAN-1-AMINE", "inchikey": "GVHIPEJHZMNUQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2/c1-3-8-14(9-4-2)11-12-6-5-7-13-10-12/h5-7,10H,3-4,8-9,11H2,1-2H3", "smiles": "CCCN(CCC)Cc1cccnc1"}, {"compound_id": 3251529, "pref_name": "2-((4-AMINO-3-BROMO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO)BENZOIC ACID", "inchikey": "VXPRZOWVAQRAJK-UHFFFAOYSA-N", "inchi": 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3426599, "pref_name": "DOM", "inchikey": "NTJQREUGJKIARY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3", "smiles": "COc1cc(CC(C)N)c(OC)cc1C"}, {"compound_id": 3234195, "pref_name": "5-(1-BUTYLPYRROLIDIN-2-YLIDENE)-3-ETHYL-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "BJMYCYFLFIEAFO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20N2OS2/c1-3-5-8-14-9-6-7-10(14)11-12(16)15(4-2)13(17)18-11/h3-9H2,1-2H3", "smiles": "O=C1C(SC(=S)N1CC)=C2N(CCC2)CCCC"}, {"compound_id": 3457247, "pref_name": "(S)-PROPYL 2-CINNAMAMIDO-4-METHYLPENTANOATE", "inchikey": "WIALOHNAFPIMRL-OFAQMXQXSA-N", "inchi": "InChI=1S/C18H25NO3/c1-4-12-22-18(21)16(13-14(2)3)19-17(20)11-10-15-8-6-5-7-9-15/h5-11,14,16H,4,12-13H2,1-3H3,(H,19,20)/b11-10+/t16-/m0/s1", "smiles": "CCCOC(=O)[C@H](CC(C)C)NC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3442152, "pref_name": "5'-HYDROXYPENTYL-3-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]PROPANATE", "inchikey": "BAYADAZETPPLFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32ClN5O5/c1-3-26(14-17-7-8-19(22)23-13-17)21-18(27(30)31)15-25(16-24(21)2)10-9-20(29)32-12-6-4-5-11-28/h7-8,13,28H,3-6,9-12,14-16H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCC(=O)OCCCCCO)CN2C)[N+](=O)[O-]"}, {"compound_id": 3439537, "pref_name": "6-(1-ADAMANTYLTHIO)-3-PICOLINE", "inchikey": "WLKOQUKFBJERNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NS/c1-11-2-3-15(17-10-11)18-16-7-12-4-13(8-16)6-14(5-12)9-16/h2-3,10,12-14H,4-9H2,1H3", "smiles": "Cc1ccc(SC23CC4CC(CC(C4)C2)C3)nc1"}, {"compound_id": 3230175, "pref_name": "3-PYRIDINECARBONITRILE, 4-METHYL-2,6-BIS[(4-METHYLPHENYL)AMINO]-5-[2-[2-(TRIFLUOROMETHYL)PHENYL]DIAZENYL]-", "inchikey": "FOICTPKVVFHDJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23F3N6/c1-17-8-12-20(13-9-17)33-26-22(16-32)19(3)25(27(35-26)34-21-14-10-18(2)11-15-21)37-36-24-7-5-4-6-23(24)28(29,30)31/h4-15H,1-3H3,(H2,33,34,35)", "smiles": "Cc1ccc(Nc2nc(Nc3ccc(C)cc3)c(C#N)c(C)c2N=Nc2ccccc2C(F)(F)F)cc1"}, {"compound_id": 3228266, "pref_name": "2-[2-(3,3-DIMETHYLOXIRANYL)VINYL]-2,3-DIMETHYLOXIRANE", "inchikey": "AJXYQJKBNYBUFD-AATRIKPKSA-N", "inchi": "InChI=1/C10H16O2/c1-7-10(4,11-7)6-5-8-9(2,3)12-8/h5-8H,1-4H3", "smiles": "O1C(C)C1(C=CC2OC2(C)C)C"}, {"compound_id": 3199070, "pref_name": "2-METHOXY-P-TOLUIDINE", "inchikey": "CJJLEUQMMMLOFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-6-3-4-7(9)8(5-6)10-2/h3-5H,9H2,1-2H3", "smiles": "COc1cc(C)ccc1N"}, {"compound_id": 3447344, "pref_name": "(12S,20R)-6ALPHA7BETA,19-TRIACETOXY-20-O-ACETYL-4ALPGA,18:15,16-DIEPOXY-NEO-CLERDA-13(16),14-DIENE-20,12-HEMIACETAL", "inchikey": "DLHCSWXOYSNYMX-VXXAHGDQSA-N", "inchi": "InChI=1S/C28H36O11/c1-15-23(36-17(3)30)24(37-18(4)31)28(14-34-16(2)29)22(7-6-9-26(28)13-35-26)27(15)11-21(20-8-10-33-12-20)39-25(27)38-19(5)32/h8,10,12,15,21-25H,6-7,9,11,13-14H2,1-5H3/t15-,21+,22-,23-,24+,25+,26+,27-,28-/m1/s1", "smiles": "C[C@@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@H](CCC[C@]23CO3)[C@@]14C[C@H](O[C@@H]4OC(=O)C)c5cocc5"}, {"compound_id": 3237719, "pref_name": "2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-PENTADECOXYETHOXY)ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHANOL (C15 ALCOHOL, PREDOMINATELY LINEAR 29 EO)", "inchikey": "NQQVSAFPJVFPCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C73H148O30/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-75-18-20-77-22-24-79-26-28-81-30-32-83-34-36-85-38-40-87-42-44-89-46-48-91-50-52-93-54-56-95-58-60-97-62-64-99-66-68-101-70-72-103-73-71-102-69-67-100-65-63-98-61-59-96-57-55-94-53-51-92-49-47-90-45-43-88-41-39-86-37-35-84-33-31-82-29-27-80-25-23-78-21-19-76-17-15-74/h74H,2-73H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3439319, "pref_name": "1-(2-(2,4-DIFLUOROPHENYL)-7-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-N,N-DIMETHYLMETHANAMINE", "inchikey": "GNGUEJCZQBVOHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17F2N3/c1-11-6-7-22-15(10-21(2)3)17(20-16(22)8-11)13-5-4-12(18)9-14(13)19/h4-9H,10H2,1-3H3", "smiles": "CN(C)Cc1c(nc2cc(C)ccn12)c3ccc(F)cc3F"}, {"compound_id": 3205266, "pref_name": "ALLYL CYCLOHEXANECARBOXYLATE", "inchikey": "AIPJCMMALQPRMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2,9H,1,3-8H2", "smiles": "C=CCOC(=O)C1CCCCC1"}, {"compound_id": 3202256, "pref_name": "6-AMINOPYRIDIN-2-OL", "inchikey": "DMIHQARPYPNHJD-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6N2O/c6-4-2-1-3-5(8)7-4/h1-3H,(H3,6,7,8)", "smiles": "OC=1N=C(N)C=CC1"}, {"compound_id": 3444606, "pref_name": "4-[5-(4-CHLOROSULFONYL-PHENYLSULFANYL)-[1,3,4]THIADIAZOL-2-YLAMINO]-BENZENESULFONYLCHLORIDE", "inchikey": "HJLVZOLPWQDYRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2N3O4S4/c15-26(20,21)11-5-1-9(2-6-11)17-13-18-19-14(25-13)24-10-3-7-12(8-4-10)27(16,22)23/h1-8H,(H,17,18)", "smiles": "ClS(=O)(=O)c1ccc(Nc2nnc(Sc3ccc(cc3)S(=O)(=O)Cl)s2)cc1"}, {"compound_id": 3227806, "pref_name": "SPIROLIDE A", "inchikey": "NLUTVFJROHNTFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20-21,26,29,31,33-36,44,46H,1,8-19,22-24H2,2-7H3", "smiles": "CC1CCC23CCC(=C(C2/C=C(/C(CC4C(CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC3=NC1)(C)O)C)O)C)C)C7C=C(C(=O)O7)C"}, {"compound_id": 3235158, "pref_name": "CALCIUM METHACRYLATE", "inchikey": "OAKHANKSRIPFCE-UHFFFAOYSA-L", "inchi": "InChI=1/2C4H6O2.Ca/c2*1-3(2)4(5)6;/h2*1H2,2H3,(H,5,6);/q;;+2/p-2", "smiles": "[Ca+2].CC(=C)C(=O)[O-].CC(=C)C(=O)[O-]"}, {"compound_id": 3212447, "pref_name": "1,2,3,4,6,7,8,9-OCTAHYDROPHENAZINE", "inchikey": "JYYRTWNCBVRKMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H2", "smiles": "C1CCc2nc3c(CCCC3)nc2C1"}, {"compound_id": 3203269, "pref_name": "ETHANONE, 1-[1,1'-BIPHENYL]-4-YL-2-BROMO-", "inchikey": "KGHGZRVXCKCJGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrO/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2", "smiles": "BrCC(=O)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3202791, "pref_name": "3-PENTEN-1-YNE, 3-METHYL-", "inchikey": "GRGVQLWQXHFRHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8/c1-4-6(3)5-2/h1,5H,2-3H3/b6-5-", "smiles": "C/C=C(/C)C#C"}, {"compound_id": 3454973, "pref_name": "(E)-N-BUTYL-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANOACETIMIDAMIDE", "inchikey": "CSPONRXKJGQJJG-GZTJUZNOSA-N", "inchi": "InChI=1S/C13H17ClN4/c1-3-4-7-18(11(2)17-10-15)9-12-5-6-13(14)16-8-12/h5-6,8H,3-4,7,9H2,1-2H3/b17-11+", "smiles": "CCCCN(Cc1ccc(Cl)nc1)\\C(=N\\C#N)\\C"}, {"compound_id": 3435085, "pref_name": "(CIS)-5-(6-CHLORO-PYRIDIN-3-YLMETHYL)-8-ISOPROPYL-6-NITRO-1,2,3,3A,4,5,7,8,9,9B-DECAHYDRO-5,8,9A-TRIAZA-CYCLOPENTA[A]NAPHTHALENE", "inchikey": "VRDIDMAVWCDZBG-HZPDHXFCSA-N", "inchi": "InChI=1S/C19H26ClN5O2/c1-13(2)23-11-17(25(26)27)19-22(9-14-6-7-18(20)21-8-14)10-15-4-3-5-16(15)24(19)12-23/h6-8,13,15-16H,3-5,9-12H2,1-2H3/t15-,16-/m1/s1", "smiles": "CC(C)N1CN2[C@@H]3CCC[C@@H]3CN(Cc4ccc(Cl)nc4)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3260263, "pref_name": "5-BROMO-3-INDOLEACETIC ACID", "inchikey": "WTFGHMZUJMRWBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)", "smiles": "[O-]C(=O)Cc1c[nH]c2ccc(Br)cc12"}, {"compound_id": 3200261, "pref_name": "4-(N-BOC-AMINO)PIPERIDINE", "inchikey": "CKXZPVPIDOJLLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h8,11H,4-7H2,1-3H3,(H,12,13)", "smiles": "CC(C)(C)OC(=O)NC1CC[NH2+]CC1"}, {"compound_id": 3198801, "pref_name": "3-(PERFLUORO-5-METHYLHEXYL)-2-HYDROXYPROPYL METHACRYLATE", "inchikey": "RPDBRTLKDYJCCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F15O3/c1-5(2)7(31)32-4-6(30)3-8(15,16)10(18,19)12(22,23)11(20,21)9(17,13(24,25)26)14(27,28)29/h6,30H,1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 2126504, "pref_name": "DONEPEZIL", "inchikey": "ADEBPBSSDYVVLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3", "smiles": "COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2"}, {"compound_id": 3208597, "pref_name": "SODIUM 4-[[4-[(4-HYDROXY-M-TOLYL)AZO]PHENYL]AMINO]-N-(METHYLSULPHONYL)-3-NITROBENZENESULPHONAMIDATE", "inchikey": "SPCZYEDBLXDAET-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N5O7S2/c1-13-10-16(6-9-20(13)26)23-22-15-5-3-4-14(11-15)21-18-8-7-17(12-19(18)25(27)28)34(31,32)24-33(2,29)30/h3-12,21,24,26H,1-2H3", "smiles": "[Na+].Cc1cc(ccc1[O-])N=Nc2cccc(Nc3ccc(cc3[N+]([O-])=O)[S](=O)(=O)N[S](C)(=O)=O)c2"}, {"compound_id": 3222830, "pref_name": "2,4,5-TRIISOPROPYLPHENOL", "inchikey": "MMALDENJQINSHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-9(2)12-7-14(11(5)6)15(16)8-13(12)10(3)4/h7-11,16H,1-6H3", "smiles": "CC(C)c1cc(C(C)C)c(cc1O)C(C)C"}, {"compound_id": 3241973, "pref_name": "4-((4-AMINOBENZOYL)AMINO)-5-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "BDHMHVFXQQVGII-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O8S2/c18-11-3-1-9(2-4-11)17(21)19-14-7-12(28(22,23)24)5-10-6-13(29(25,26)27)8-15(20)16(10)14/h1-8,20H,18H2,(H,19,21)(H,22,23,24)(H,25,26,27)", "smiles": "Nc1ccc(cc1)C(=O)Nc1cc(cc2cc(cc(O)c12)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 2130750, "pref_name": "ATB-346", "inchikey": "YCNMAPLPQYQJFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)", "smiles": "COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1"}, {"compound_id": 2319379, "pref_name": "MEZLOCILLIN", "inchikey": "YPBATNHYBCGSSN-VWPFQQQWSA-N", "inchi": "InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O"}, {"compound_id": 3453960, "pref_name": "N-TERT-BUTYL-2-CHLORO-3,5-DIMETHYL-N'-(4-METHYLBENZOYL)BENZOHYDRAZIDE", "inchikey": "UDSMHPVMWUPKBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O2/c1-13-7-9-16(10-8-13)19(25)23-24(21(4,5)6)20(26)17-12-14(2)11-15(3)18(17)22/h7-12H,1-6H3,(H,23,25)", "smiles": "Cc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2Cl)C(C)(C)C"}, {"compound_id": 3454279, "pref_name": "1-PALMITOYL-2-LINOLEOYL-3-GLYCEROPHOSPHOCHOLINE", "inchikey": "PGWJECFIJFGQBZ-OHNCOSGTSA-N", "inchi": "InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h11,13,17,19,38H,6-10,12,14-16,18,20-37H2,1-5H3/b13-11-,19-17-", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C\\C=C/CCC"}, {"compound_id": 3455123, "pref_name": "N-(2,3-DICHLORO-4-(1,1,2,2-TETRAFLUOROETHYLTHIO)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "YQJMTROLIXZXMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl2F6N2O2S/c17-11-8(4-5-9(12(11)18)29-16(23,24)14(21)22)25-15(28)26-13(27)10-6(19)2-1-3-7(10)20/h1-5,14H,(H2,25,26,27,28)", "smiles": "FC(F)C(F)(F)Sc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Cl)c1Cl"}, {"compound_id": 3213378, "pref_name": "2-OCTENE, 8-(1-METHOXYETHOXY)-2,6-DIMETHYL-", "inchikey": "YSABATHBMSLQLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-11(2)7-6-8-12(3)9-10-15-13(4)14-5/h7,12-13H,6,8-10H2,1-5H3", "smiles": "COC(C)OCCC(C)CCC=C(C)C"}, {"compound_id": 3458325, "pref_name": "1-(2-(BENZYLOXY)ETHOXY)-5-METHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "VSVYBDIWAFAPMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O4S/c1-15-18(23)21-20(24)22(19(15)27-17-10-6-3-7-11-17)26-13-12-25-14-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,21,23,24)", "smiles": "CC1=C(Sc2ccccc2)N(OCCOCc3ccccc3)C(=O)NC1=O"}, {"compound_id": 3205362, "pref_name": "6-METHOXY-1,4-DIMETHYL-9H-CARBAZOLE-3-CARBALDEHYDE", "inchikey": "CPXAGPKGSHRHIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c1-9-6-11(8-18)10(2)15-13-7-12(19-3)4-5-14(13)17-16(9)15/h4-8,17H,1-3H3", "smiles": "COc1cc2c([nH]c3c(C)cc(C=O)c(C)c23)cc1"}, {"compound_id": 3257574, "pref_name": "N-METHYLMORPHINAN", "inchikey": "IHBSVVZENGBQDY-BBWFWOEESA-N", "inchi": "InChI=1/C17H23N/c1-18-11-10-17-9-5-4-8-15(17)16(18)12-13-6-2-3-7-14(13)17/h2-3,6-7,15-16H,4-5,8-12H2,1H3", "smiles": "C=1C=CC2=C(C1)CC3N(C)CCC24CCCCC34"}, {"compound_id": 3213788, "pref_name": "{3-[(3,3,4,4,4-PENTAFLUOROBUTYL)SULFANYL]-2-{[(3,3,4,4,4-PENTAFLUOROBUTYL)SULFANYL]METHYL}-2-[(PHOSPHONOOXY)METHYL]PROPOXY}PHOSPHONIC ACID", "inchikey": "RRRKUEQTSCNVJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20F10O8P2S2/c14-10(15,12(18,19)20)1-3-34-7-9(5-30-32(24,25)26,6-31-33(27,28)29)8-35-4-2-11(16,17)13(21,22)23/h1-8H2,(H2,24,25,26)(H2,27,28,29)", "smiles": "OP(O)(=O)OCC(COP(O)(O)=O)(CSCCC(F)(F)C(F)(F)F)CSCCC(F)(F)C(F)(F)F"}, {"compound_id": 3449012, "pref_name": "1-BENZYL-3-(HYDROXY(3-NITROPHENYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "OMTGOEPWZCONMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4/c22-18(15-8-4-9-16(12-15)21(24)25)17-10-5-11-20(19(17)23)13-14-6-2-1-3-7-14/h1-4,6-9,12,17-18,22H,5,10-11,13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3214320, "pref_name": "(Z)-N-(2-HYDROXYETHYL)DOCOS-13-ENAMIDE", "inchikey": "UGYSMGXRWBTMRZ-KTKRTIGZSA-N", "inchi": "InChI=1/C24H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h9-10,26H,2-8,11-23H2,1H3,(H,25,27)", "smiles": "O=C(NCCO)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3437161, "pref_name": "3-(5-(4-NITROPHENYL)-1,3,4-OXADIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "AZHXOEIMGGFAAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13N5O4/c28-21-17-8-4-5-9-18(17)23-19(14-6-2-1-3-7-14)26(21)22-25-24-20(31-22)15-10-12-16(13-11-15)27(29)30/h1-13H", "smiles": "[O-][N+](=O)c1ccc(cc1)c2oc(nn2)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3431423, "pref_name": "4-(3,5-DIFLUOROBENZYL)-6-(4-FLUOROPHENYL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "JTAYVRNLCIPSRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23F3N4O2/c27-19-3-1-18(2-4-19)22-5-6-23-25(32-22)33(15-17-11-20(28)13-21(29)12-17)26(34)24(31-23)30-14-16-7-9-35-10-8-16/h1-6,11-13,16H,7-10,14-15H2,(H,30,31)", "smiles": "Fc1ccc(cc1)c2ccc3N=C(NCC4CCOCC4)C(=O)N(Cc5cc(F)cc(F)c5)c3n2"}, {"compound_id": 3444987, "pref_name": "3-(2,3-DIMETHOXYPHENYL)-1-(5-METHYLFURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "RKFUYVPHYBKMSJ-CMDGGOBGSA-N", "inchi": "InChI=1S/C16H16O4/c1-11-7-10-14(20-11)13(17)9-8-12-5-4-6-15(18-2)16(12)19-3/h4-10H,1-3H3/b9-8+", "smiles": "COc1cccc(\\C=C\\C(=O)c2oc(C)cc2)c1OC"}, {"compound_id": 3450893, "pref_name": "2-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYLIMINO]-7-METHOXY-5-METHYLTHIO-2H-1,2,4-THIADIAZOLO[2,3-A]PYRIMIDINE", "inchikey": "SCGQQZOFERSVNF-PYCFMQQDSA-N", "inchi": "InChI=1S/C18H13Cl2N5O3S2/c1-8-14(15(24-28-8)10-5-4-9(19)6-11(10)20)16(26)22-18-23-17-21-12(29-3)7-13(27-2)25(17)30-18/h4-7H,1-3H3/b22-18-", "smiles": "COC1=CC(=NC2=N\\C(=N\\C(=O)c3c(C)onc3c4ccc(Cl)cc4Cl)\\SN12)SC"}, {"compound_id": 3208976, "pref_name": "DEXPANTHENOL (PANTHENOL)", "inchikey": "SNPLKNRPJHDVJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)", "smiles": "CC(C)(CO)C(C(=O)NCCCO)O"}, {"compound_id": 3206611, "pref_name": "SHIKIMIC ACID", "inchikey": "JXOHGGNKMLTUBP-HSUXUTPPSA-N", "inchi": "InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1", "smiles": "O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)O"}, {"compound_id": 3454588, "pref_name": "N-(3-CHLORO-4,5-DIPROPYNYLOXYPHENYL)-N'-METHOXYFORMAMIDINE", "inchikey": "WWHFPJVBJUJTEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O3/c1-4-6-19-13-9-11(16-10-17-18-3)8-12(15)14(13)20-7-5-2/h1-2,8-10H,6-7H2,3H3,(H,16,17)", "smiles": "CO\\N=C\\Nc1cc(Cl)c(OCC#C)c(OCC#C)c1"}, {"compound_id": 3193565, "pref_name": "1,1'-BIPHENYL, 4,4'-BIS[2-(2,5-DIMETHYLPHENYL)ETHENYL]-", "inchikey": "AMDSCXLLKXHWOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H30/c1-23-5-7-25(3)31(21-23)19-13-27-9-15-29(16-10-27)30-17-11-28(12-18-30)14-20-32-22-24(2)6-8-26(32)4/h5-22H,1-4H3/b19-13+,20-14+", "smiles": "Cc1cc(/C=C/c2ccc(cc2)c2ccc(/C=C/c3c(C)ccc(C)c3)cc2)c(C)cc1"}, {"compound_id": 3438828, "pref_name": "5-OXO-N-[2-(PIPERIDIN-1-YL)ETHYL]-2,4,5,6-TETRAHYDRO-1H-THIOPYRANO[3,4-C]QUINOLINE-9-CARBOXAMIDE", "inchikey": "NUOLCLUVCHILQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O2S/c24-19(21-7-10-23-8-2-1-3-9-23)14-4-5-18-16(12-14)15-6-11-26-13-17(15)20(25)22-18/h4-5,12H,1-3,6-11,13H2,(H,21,24)(H,22,25)", "smiles": "O=C(NCCN1CCCCC1)c2ccc3NC(=O)C4=C(CCSC4)c3c2"}, {"compound_id": 3447811, "pref_name": "2-(2,4-DICHLOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-4-(TRIMETHYLSILYL)BUT-3-YN-2-OL", "inchikey": "FIWZIEWIQDDGQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17Cl2N3OSi/c1-22(2,3)7-6-15(21,9-20-11-18-10-19-20)13-5-4-12(16)8-14(13)17/h4-5,8,10-11,21H,9H2,1-3H3", "smiles": "C[Si](C)(C)C#CC(O)(Cn1cncn1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3455155, "pref_name": "BUTYL-(6-BUTYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-AMINE", "inchikey": "CMPHUAKIOZUSMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24NO2PS/c1-3-5-7-13-8-9-15-14(11-13)12-17-19(20,18-15)16-10-6-4-2/h8-9,11H,3-7,10,12H2,1-2H3,(H,16,20)", "smiles": "CCCCNP1(=S)OCc2cc(CCCC)ccc2O1"}, {"compound_id": 3444685, "pref_name": "4-(4-HYDROPHTHALOYLOXY-2-BUTYNYLTHIO)-3-METYLTHIOQUINOLINE", "inchikey": "DEAHLXZSHYGJAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17NO4S2/c1-28-19-14-23-18-7-3-2-6-17(18)20(19)29-13-5-4-12-27-22(26)16-10-8-15(9-11-16)21(24)25/h2-3,6-11,14H,12-13H2,1H3,(H,24,25)", "smiles": "CSc1cnc2ccccc2c1SCC#CCOC(=O)c3ccc(cc3)C(=O)O"}, {"compound_id": 3234597, "pref_name": "CHLORPYRIFOS OXON", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3", "smiles": "CCOP(=O)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3448946, "pref_name": "2-ALLYL-1,4-DIBUTOXYBENZENE", "inchikey": "FRYVUEFNXSQWEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-4-7-12-18-16-10-11-17(19-13-8-5-2)15(14-16)9-6-3/h6,10-11,14H,3-5,7-9,12-13H2,1-2H3", "smiles": "CCCCOc1ccc(OCCCC)c(CC=C)c1"}, {"compound_id": 3433123, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-(4-(TRIFLUOROMETHYL)PHENYL)ETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "ZMYGWECWPQMNPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26ClF3N4O2S/c1-15-8-13-20(14-21(15)27)34(25(36)23-16(2)32-33-37-23)22(24(35)31-19-6-4-3-5-7-19)17-9-11-18(12-10-17)26(28,29)30/h8-14,19,22H,3-7H2,1-2H3,(H,31,35)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3ccc(cc3)C(F)(F)F)C(=O)c4snnc4C"}, {"compound_id": 3216465, "pref_name": "ACETOACETIC ACID, CYCLOHEXYL ESTER", "inchikey": "GJOSRMAVDXJBCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O3/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h9H,2-7H2,1H3", "smiles": "CC(=O)CC(=O)OC1CCCCC1"}, {"compound_id": 3255892, "pref_name": "8-BROMOXANTHOSINE", "inchikey": "YLAPSBFYSPSPLA-UMMCILCDSA-N", "inchi": "InChI=1/C10H11BrN4O6/c11-9-12-3-6(13-10(20)14-7(3)19)15(9)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H2,13,14,19,20)", "smiles": "O=C1NC(=O)C=2N=C(Br)N(C2N1)C3OC(CO)C(O)C3O"}, {"compound_id": 3229885, "pref_name": "4-CHLORO-2-NITRO-N-PHENYLANILINE", "inchikey": "GYOVQZDXSHTPBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClN2O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H", "smiles": "[O-][N+](=O)c1c(Nc2ccccc2)ccc(Cl)c1"}, {"compound_id": 3226947, "pref_name": "BENZOIC ACID, 2-HYDROXY-4-METHOXY-6-METHYL-, ETHYL ESTER", "inchikey": "PJOOIAZRUIIQMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-4-15-11(13)10-7(2)5-8(14-3)6-9(10)12/h5-6,12H,4H2,1-3H3", "smiles": "CCOC(=O)c1c(C)cc(OC)cc1O"}, {"compound_id": 3226421, "pref_name": "TRANS-4-[5-(4-HEPTYLCYCLOHEXYL)-2-PYRIMIDYL]BENZONITRILE", "inchikey": "VJMNQADPCKONIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3/c1-2-3-4-5-6-7-19-8-12-21(13-9-19)23-17-26-24(27-18-23)22-14-10-20(16-25)11-15-22/h10-11,14-15,17-19,21H,2-9,12-13H2,1H3", "smiles": "CCCCCCCC1CCC(CC1)c2cnc(nc2)c3ccc(cc3)C#N"}, {"compound_id": 3197958, "pref_name": "[3S-(3\u00ce\u00b1 ,4A\u00ce\u00b2 ,8A\u00ce\u00b2 )]-N-(TERT-BUTYL)DECAHYDRO-3-ISOQUINOLINECARBOXAMIDE", "inchikey": "UPZBXVBPICTBDP-SRVKXCTJSA-N", "inchi": "InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11-,12-/m0/s1", "smiles": "CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2C[NH2+]1"}, {"compound_id": 3212892, "pref_name": "5-HYDROXYCARBARYL", "inchikey": "AXMHCYHGQSQUDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3/c1-13-12(15)16-11-7-6-10(14)8-4-2-3-5-9(8)11/h2-7,14H,1H3,(H,13,15)", "smiles": "CN=C(O)Oc1ccc(c2ccccc12)O"}, {"compound_id": 3436769, "pref_name": "1-BENZYL-6-(3,4-DIMETHOXYPHENYL)-4-(1-METHYL-1H-PYRROL-2-YL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "NWUVYOSALAWURL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23N3O3/c1-28-13-7-10-22(28)20-15-23(19-11-12-24(31-2)25(14-19)32-3)29(26(30)21(20)16-27)17-18-8-5-4-6-9-18/h4-15H,17H2,1-3H3", "smiles": "COc1ccc(cc1OC)C2=CC(=C(C#N)C(=O)N2Cc3ccccc3)c4cccn4C"}, {"compound_id": 3240189, "pref_name": "2-(2-AMINO-5-BROMOBENZOYL)PYRIDINE", "inchikey": "KHVZPFKJBLTYCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9BrN2O/c13-8-4-5-10(14)9(7-8)12(16)11-3-1-2-6-15-11/h1-7H,14H2", "smiles": "Nc1c(cc(Br)cc1)C(=O)c1ccccn1"}, {"compound_id": 3206733, "pref_name": "FORMYCIN", "inchikey": "KBHMEHLJSZMEMI-KSYZLYKTSA-N", "inchi": "InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1", "smiles": "Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[nH]nc12"}, {"compound_id": 3231582, "pref_name": "1-THIO-BETA-D-GLUCOSE 2,3,4,6-TETRAACETATE", "inchikey": "SFOZKJGZNOBSHF-RGDJUOJXSA-N", "inchi": "InChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10-,11-,12+,13+,14-/m0/s1", "smiles": "CC(=O)OCC1OC(S)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C"}, {"compound_id": 2123492, "pref_name": "CLOBAZAM", "inchikey": "CXOXHMZGEKVPMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3", "smiles": "CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21"}, {"compound_id": 2319322, "pref_name": "DIROXIMEL FUMARATE", "inchikey": "YIMYDTCOUQIDMT-SNAWJCMRSA-N", "inchi": "InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3/b5-4+", "smiles": "COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O"}, {"compound_id": 3440377, "pref_name": "(2-CHLORO-4-ETHANESULFONYL-3-ETHOXY-PHENYL)-(3-HYDROXY-5-METHYL-2-THIOPHEN-2-YL-3H-IMIDAZOL-4-YL)-METHANONE", "inchikey": "UDTITBJIFNFVSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN2O5S2/c1-4-27-18-14(29(25,26)5-2)9-8-12(15(18)20)17(23)16-11(3)21-19(22(16)24)13-7-6-10-28-13/h6-10,24H,4-5H2,1-3H3", "smiles": "CCOc1c(Cl)c(ccc1S(=O)(=O)CC)C(=O)c2c(C)nc(c3cccs3)n2O"}, {"compound_id": 3240580, "pref_name": "BIS[1-[4-(DIMETHYLAMINO)PHENYL]-2-PHENYLETHYLENE-1,2-DITHIOLATO(2-)-S,S]NICKEL", "inchikey": "VPMXSSRMPFXICU-JZONXAMZSA-J", "inchi": "InChI=1S/2C16H17NS2.Ni/c2*1-17(2)14-10-8-13(9-11-14)16(19)15(18)12-6-4-3-5-7-12;/h2*3-11,18-19H,1-2H3;/q;;+4/p-4/b2*16-15-;", "smiles": "[Ni]|1|2(|[S-]C(=C([S-]|1)c3ccc(cc3)N(C)C)c4ccccc4)|[S-]C(=C([S-]|2)c5ccc(cc5)N(C)C)c6ccccc6;CN(C)C1=CC=C(C=C1)C1=C(S[Ni]2(SC(=C(S2)C2=CC=C(C=C2)N(C)C)C2=CC=CC=C2)S1)C1=CC=CC=C1"}, {"compound_id": 3234056, "pref_name": "4-(PHENYLMETHOXY)-1H-INDOLE", "inchikey": "LJFVSIDBFJPKLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c1-2-5-12(6-3-1)11-17-15-8-4-7-14-13(15)9-10-16-14/h1-10,16H,11H2", "smiles": "C(Oc1cccc2c1cc[nH]2)c1ccccc1"}, {"compound_id": 3213749, "pref_name": "3-(1-METHYLETHYL)PENTANE-2,4-DIONE", "inchikey": "BPIHCIRSGQKCLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-5(2)8(6(3)9)7(4)10/h5,8H,1-4H3", "smiles": "CC(C)C(C(=O)C)C(=O)C"}, {"compound_id": 3459035, "pref_name": "2'-CHLOROBENZALDEHYDE-THIOSEMICARBAZONE", "inchikey": "ZGPJVXICCFYSRT-WZUFQYTHSA-N", "inchi": "InChI=1S/C8H8ClN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5-", "smiles": "NC(=S)N\\N=C/c1ccccc1Cl"}, {"compound_id": 3246573, "pref_name": "MALACHITE GREEN CATION", "inchikey": "VFCNQNZNPKRXIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1", "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3"}, {"compound_id": 3434282, "pref_name": "(E/Z)-13-(2-(4-CHLORO-3-METHYLPHENOXY)-2-METHYLPROPANOYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "LWVYBMGPRGMAEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H38ClNO5/c1-20-19-22(16-17-23(20)27)32-26(2,3)25(30)33-28-21-13-10-8-6-4-5-7-9-11-15-24(29)31-18-12-14-21/h16-17,19H,4-15,18H2,1-3H3", "smiles": "Cc1cc(OC(C)(C)C(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2)ccc1Cl"}, {"compound_id": 3210729, "pref_name": "C13 ALCOHOL, 4 EO, 2 PO", "inchikey": "RCYGODSXLIRWOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H56O7/c1-4-5-6-7-8-9-10-11-12-13-14-16-32-24-26(2)34-25-27(3)33-23-22-31-21-20-30-19-18-29-17-15-28/h26-28H,4-25H2,1-3H3", "smiles": "CCCCCCCCCCCCCOCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3226699, "pref_name": "AMMONIUM POTASSIUM HYDROGEN PHOSPHATE", "inchikey": "KYAXVUURGCWDJW-UHFFFAOYSA-N", "inchi": "InChI=1S/K.H3N.H3O4P/c;;1-5(2,3)4/h;1H3;(H3,1,2,3,4)", "smiles": "N.OP(=O)(O)O.[K]"}, {"compound_id": 3237462, "pref_name": "CYCLOOCTANAMINE", "inchikey": "HSOHBWMXECKEKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N/c9-8-6-4-2-1-3-5-7-8/h8H,1-7,9H2", "smiles": "NC1CCCCCCC1"}, {"compound_id": 3453563, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-METHOXY-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "QBAYXBODOMZFHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O2/c1-12-16(23-6)15(21(5)20-12)17(22)19-11-13-7-9-14(10-8-13)18(2,3)4/h7-10H,11H2,1-6H3,(H,19,22)", "smiles": "COc1c(C)nn(C)c1C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3199488, "pref_name": "2-(DIETHYLAMINO)-1-METHYLETHYL METHACRYLATE", "inchikey": "SBLANOOCNKHOSM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21NO2/c1-6-12(7-2)8-10(5)14-11(13)9(3)4/h10H,3,6-8H2,1-2,4-5H3", "smiles": "O=C(OC(C)CN(CC)CC)C(=C)C"}, {"compound_id": 3459719, "pref_name": "6-AMINO-1-(3-CHLOROPHENYL)-4-(4-NITROPHENYL)-3-(TRIFLUOROMETHYL)-1,4-DIHYDROPYRANO[2,3-C]PYRAZOLE-5-CAROBONITRILE", "inchikey": "CTXAWOAKMNDQQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11ClF3N5O3/c21-11-2-1-3-13(8-11)28-19-16(17(27-28)20(22,23)24)15(14(9-25)18(26)32-19)10-4-6-12(7-5-10)29(30)31/h1-8,15H,26H2", "smiles": "NC1=C(C#N)C(c2ccc(cc2)[N+](=O)[O-])c3c(O1)n(nc3C(F)(F)F)c4cccc(Cl)c4"}, {"compound_id": 3432039, "pref_name": "5-STYRYL-1,3,4-OXADIAZOLE-2-THIOL ", "inchikey": "KNRDDHQQKURIEX-VOTSOKGWSA-N", "inchi": "InChI=1S/C10H8N2OS/c14-10-12-11-9(13-10)7-6-8-4-2-1-3-5-8/h1-7H,(H,12,14)/b7-6+", "smiles": "Sc1oc(\\C=C\\c2ccccc2)nn1"}, {"compound_id": 3233410, "pref_name": "3-(PROPYLSULPHINYL)-L-ALANINE", "inchikey": "JZKMSAGUCSIIAH-ITZCMCNPSA-N", "inchi": "InChI=1/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)", "smiles": "O=C(O)C(N)CS(=O)CCC"}, {"compound_id": 3210276, "pref_name": "5-(4-NITROPHENYL)-1H-TETRAZOLE", "inchikey": "MIUOBAHGBPSRKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N5O2/c13-12(14)6-3-1-5(2-4-6)7-8-10-11-9-7/h1-4H,(H,8,9,10,11)", "smiles": "O=N(=O)c1ccc(cc1)c1n[nH]nn1"}, {"compound_id": 3252283, "pref_name": "TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "SZYJELPVAFJOGJ-UHFFFAOYSA-N", "smiles": "[Cl-].C[NH+](C)C"}, {"compound_id": 3236054, "pref_name": "7-HYDROXYLOXAPINE", "inchikey": "CFHDISFPIIFJTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O2/c1-21-6-8-22(9-7-21)18-14-10-12(19)2-5-16(14)24-17-11-13(23)3-4-15(17)20-18/h2-5,10-11,23H,6-9H2,1H3", "smiles": "CN1CCN(CC1)C1=Nc2ccc(O)cc2Oc2ccc(Cl)cc12"}, {"compound_id": 3434685, "pref_name": "N-(IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "DJZWNSRUEJSEEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)", "smiles": "[O-][N+](=O)N=C1NCCN1"}, {"compound_id": 3225473, "pref_name": "4'-CHLORO-2-NITROBIPHENYL", "inchikey": "OMNWKPZIFZJANV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNO2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16/h1-8H", "smiles": "[O-][N+](=O)c1ccccc1-c1ccc(Cl)cc1"}, {"compound_id": 3444840, "pref_name": "N-ETHYL-N-HEXYL-2-(4-(3-(4-METHOXYPHENYL)-3-OXO-2-PHENYLPROP-1-ENYL)PHENOXY)ACETAMIDE", "inchikey": "LNDNJMAONWWRQI-JJKYIXSRSA-N", "inchi": "InChI=1S/C32H37NO4/c1-4-6-7-11-22-33(5-2)31(34)24-37-29-18-14-25(15-19-29)23-30(26-12-9-8-10-13-26)32(35)27-16-20-28(36-3)21-17-27/h8-10,12-21,23H,4-7,11,22,24H2,1-3H3/b30-23+", "smiles": "CCCCCCN(CC)C(=O)COc1ccc(\\C=C(\\C(=O)c2ccc(OC)cc2)/c3ccccc3)cc1"}, {"compound_id": 3435846, "pref_name": "6-[3-(PIPERAZIN-1-YL)PROPOXYL]BENZO[D][1,3]OXATHIOL-2-ONE", "inchikey": "ZILBQCAMAGCBSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O3S/c17-14-19-12-10-11(2-3-13(12)20-14)18-9-1-6-16-7-4-15-5-8-16/h2-3,10,15H,1,4-9H2", "smiles": "O=C1Oc2cc(OCCCN3CCNCC3)ccc2S1"}, {"compound_id": 3254329, "pref_name": "METHIOCHLOR", "inchikey": "LBWJWHHOEQICIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl3S2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3", "smiles": "CSC1=CC=C(C=C1)C(C1=CC=C(SC)C=C1)C(Cl)(Cl)Cl"}, {"compound_id": 3449483, "pref_name": "(+)-(R)-1-(2,3-DICHLOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "ZAWJNEPMNSNCTE-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H14Cl2N2O/c1-10(11-6-3-2-4-7-11)18-15(20)19-13-9-5-8-12(16)14(13)17/h2-10H,1H3,(H2,18,19,20)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cccc(Cl)c1Cl)c2ccccc2"}, {"compound_id": 3220472, "pref_name": "3-BUTENYLBENZENE", "inchikey": "PBGVMIDTGGTBFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2", "smiles": "C=CCCc1ccccc1"}, {"compound_id": 2324308, "pref_name": "ADL-5859", "inchikey": "OPIKUXLJQFYMSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3", "smiles": "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1"}, {"compound_id": 3255022, "pref_name": "4,11-DIAMINO-2,3-DIHYDRO-3-IMINO-2-(3-METHOXYBUTYL)-1H-NAPHTH[2,3-F]ISOINDOLE-1,5,10-TRIONE", "inchikey": "PLCUNNRCOLFNTM-UHFFFAOYSA-N", "inchi": "InChI=1/C21H20N4O4/c1-9(29-2)7-8-25-20(24)14-15(21(25)28)17(23)13-12(16(14)22)18(26)10-5-3-4-6-11(10)19(13)27/h3-6,9,24H,7-8,22-23H2,1-2H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(N)=C4C(=N)N(C(=O)C4=C(N)C13)CCC(OC)C"}, {"compound_id": 3452783, "pref_name": "2-(5-((2,3-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)THIOPHEN-2-YL)-2-(2-(MERCAPTOMETHYL)-4-PHENYLBUTANAMIDO)ACETIC ACID", "inchikey": "QAICUIUPXSIRFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,17,22-23,28H,6-7,10-11H2,(H,21,25)(H,26,27)", "smiles": "OC(=O)C(NC(=O)C(CS)CCc1ccccc1)c2ccc(CN3NNN=C3)s2"}, {"compound_id": 3233577, "pref_name": "3-HYDROXY-4P-METHOXYFLAVONE", "inchikey": "IIBBFGMVMNZMGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3", "smiles": "COc1ccc(cc1)c1c(c(=O)c2ccccc2o1)O"}, {"compound_id": 3261112, "pref_name": "1,3,8-TRIMETHYLNAPHTHALENE", "inchikey": "XYTKCJHHXQVFCK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14/c1-9-7-11(3)13-10(2)5-4-6-12(13)8-9/h4-8H,1-3H3", "smiles": "C=1C=C2C=C(C=C(C2=C(C1)C)C)C"}, {"compound_id": 3245945, "pref_name": "BIOTIN SULFONE", "inchikey": "QPFQYMONYBAUCY-ZKWXMUAHSA-N", "inchi": "InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1", "smiles": "OC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S]1(=O)=O"}, {"compound_id": 3251579, "pref_name": "2-[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AZO]-3-OXO-N-PHENYLBUTYRAMIDE", "inchikey": "DFRWBCUUBVLBGL-UHFFFAOYSA-N", "inchi": "InChI=1/C24H17N3O4/c1-14(28)21(24(31)25-15-8-3-2-4-9-15)27-26-19-13-7-12-18-20(19)23(30)17-11-6-5-10-16(17)22(18)29/h2-13,21H,1H3,(H,25,31)", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(N=NC(C(=O)NC=4C=CC=CC4)C(=O)C)=CC=CC13"}, {"compound_id": 3249530, "pref_name": "2-METHYL-5-METHYLENEADIPIC ACID", "inchikey": "BMQHCCUIUKBSNF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O4/c1-5(7(9)10)3-4-6(2)8(11)12/h6H,1,3-4H2,2H3,(H,9,10)(H,11,12)", "smiles": "O=C(O)C(=C)CCC(C(=O)O)C"}, {"compound_id": 3233213, "pref_name": "(3,4-DIHYDRO-2H-PYRAN-2-YL)METHYL METHACRYLATE", "inchikey": "LPRYJOKKYFKWSI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O3/c1-8(2)10(11)13-7-9-5-3-4-6-12-9/h4,6,9H,1,3,5,7H2,2H3", "smiles": "O=C(OCC1OC=CCC1)C(=C)C"}, {"compound_id": 3432761, "pref_name": "(13AS,14S)-2,3,6-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-AMINE", "inchikey": "ZGCLYFORSLOCKB-WMZHIEFXSA-N", "inchi": "InChI=1S/C23H26N2O3/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)22-18(14)12-25-8-4-5-19(25)23(22)24/h6-7,9-11,19,23H,4-5,8,12,24H2,1-3H3/t19-,23+/m0/s1", "smiles": "COc1ccc2c3CN4CCC[C@H]4[C@@H](N)c3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 2323950, "pref_name": "AMIODARONE HYDROCHLORIDE", "inchikey": "ITPDYQOUSLNIHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29I2NO3.ClH/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3;/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3;1H", "smiles": "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl"}, {"compound_id": 3444931, "pref_name": "4-(2-(CHLOROMETHYL)-5-(4-FLUOROPHENYL)-8,8-DIMETHYL-4,6-DIOXO-3,4,6,7,8,9-HEXAHYDROPYRIMIDO[4,5-B]QUINOLIN-10(5H)-YL)BENZENESULFONAMIDE", "inchikey": "ZVFVTCLGFYYFOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24ClFN4O4S/c1-26(2)11-18-22(19(33)12-26)21(14-3-5-15(28)6-4-14)23-24(30-20(13-27)31-25(23)34)32(18)16-7-9-17(10-8-16)37(29,35)36/h3-10,21H,11-13H2,1-2H3,(H2,29,35,36)(H,30,31,34)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C3=C(C2c4ccc(F)cc4)C(=O)NC(=N3)CCl)c5ccc(cc5)S(=O)(=O)N"}, {"compound_id": 3450027, "pref_name": "N-(5-TERT-BUTYLISOXAZOL-3-YL)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "UQIMPPMSMOSLBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O3S/c1-14(2,3)11-7-12(16-19-11)15-13(20)9-5-4-8(17)6-10(9)18/h4-7,17-18H,1-3H3,(H,15,16,20)", "smiles": "CC(C)(C)c1onc(NC(=S)c2ccc(O)cc2O)c1"}, {"compound_id": 3444516, "pref_name": "N-(4-CHLOROPHENYL)-3-(5-(4-CHLOROPHENYL)-1-(6-CHLOROPYRIDAZIN-3-YL)-1H-PYRAZOL-3-YL)PROPANAMIDE", "inchikey": "HSSLPQJLCFNBKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16Cl3N5O/c23-15-3-1-14(2-4-15)19-13-18(29-30(19)21-11-10-20(25)27-28-21)9-12-22(31)26-17-7-5-16(24)6-8-17/h1-8,10-11,13H,9,12H2,(H,26,31)", "smiles": "Clc1ccc(NC(=O)CCc2cc(c3ccc(Cl)cc3)n(n2)c4ccc(Cl)nn4)cc1"}, {"compound_id": 3233102, "pref_name": "3,6-DIOXABICYCLO[6.3.1]DODECA-1(12),8,10-TRIENE-2,7-DIONE", "inchikey": "LZFNKJKBRGFWDU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8O4/c11-9-7-2-1-3-8(6-7)10(12)14-5-4-13-9/h1-3,6H,4-5H2", "smiles": "O=C1OCCOC(=O)C=2C=CC=C1C2"}, {"compound_id": 3208534, "pref_name": "ACETALDEHYDE, (2-PHENYLETHOXY)-", "inchikey": "IPTBGLHPPBSVHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c11-7-9-12-8-6-10-4-2-1-3-5-10/h1-5,7H,6,8-9H2", "smiles": "O=CCOCCc1ccccc1"}, {"compound_id": 3210344, "pref_name": "[(1S,2S)-2-HYDROXY-2-(3-METHOXYPHENYL)CYCLOHEXYL]-N,N-DIMETHYLMETHANAMINE N-OXIDE", "inchikey": "HBXKSXMNNGHBEA-ZBFHGGJFSA-N", "inchi": "InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1", "smiles": "[O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1"}, {"compound_id": 3258135, "pref_name": "6,10-DIMETHYLUNDECAN-2-ONE", "inchikey": "RBGLEUBCAJNCTR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3", "smiles": "O=C(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3241413, "pref_name": "1H-PYRIDO(3,4-B)INDOL-1-ONE, 2,3,4,9-TETRAHYDRO-6-CHLORO-", "inchikey": "LEAGCIWJKRFYRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClN2O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,14H,3-4H2,(H,13,15)", "smiles": "Clc1cc2c([nH]c3c2CCNC3=O)cc1"}, {"compound_id": 3460892, "pref_name": "SPECIOSIDE", "inchikey": "SKNVKBJSSSJNCI-UIBFFPKISA-N", "inchi": "InChI=1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1", "smiles": "OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)\\C=C\\c4ccc(O)cc4)[C@@H]5O[C@]5(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3200178, "pref_name": "GENTAMICIN C1A", "inchikey": "VEGXETMJINRLTH-BOZYPMBZSA-N", "inchi": "InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1", "smiles": "C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O"}, {"compound_id": 3455691, "pref_name": "2-METHOXYCARBONYL-2-METHOXYIMINO-N(5,5-DIMETHYL-4, 5-DIHYDROISOXAZOL-3 YL)ACETAMIDE", "inchikey": "DTGWWRGSNZEUSQ-QPEQYQDCSA-N", "inchi": "InChI=1S/C10H15N3O5/c1-10(2)5-6(12-18-10)11-8(14)7(13-17-4)9(15)16-3/h5H2,1-4H3,(H,11,12,14)/b13-7-", "smiles": "CO\\N=C(\\C(=O)NC1=NOC(C)(C)C1)/C(=O)OC"}, {"compound_id": 3231838, "pref_name": "METHYL 3-(DIETHYLAMINO)-2-METHYLPROPIONATE", "inchikey": "LIERAMMEIVRHCW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO2/c1-5-10(6-2)7-8(3)9(11)12-4/h8H,5-7H2,1-4H3", "smiles": "O=C(OC)C(C)CN(CC)CC"}, {"compound_id": 3215116, "pref_name": "4-BROMOCATECHOL", "inchikey": "AQVKHRQMAUJBBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H", "smiles": "Oc1c(O)cc(Br)cc1"}, {"compound_id": 2320499, "pref_name": "TRAMIPROSATE", "inchikey": "SNKZJIOFVMKAOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)", "smiles": "NCCCS(=O)(=O)O"}, {"compound_id": 3455632, "pref_name": "5-(2,6-DIFLUOROPHENYL)-2-(4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-OXADIAZOL-3(2H)-ONE", "inchikey": "MYIXHMQLLFROOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7F5N2O3/c16-10-2-1-3-11(17)12(10)13-21-14(23)22(25-13)8-4-6-9(7-5-8)24-15(18,19)20/h1-7H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(O2)c3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3444937, "pref_name": "N-(3-CYANO-4-(4-FLUOROPHENYL)-7,7-DIMETHYL-5-OXO-1-(4-SULFAMOYLPHENYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-2-YL)-3-OXOBUTANAMIDE", "inchikey": "HLMMBJLVXOXGSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27FN4O5S/c1-16(34)12-24(36)32-27-21(15-30)25(17-4-6-18(29)7-5-17)26-22(13-28(2,3)14-23(26)35)33(27)19-8-10-20(11-9-19)39(31,37)38/h4-11,25H,12-14H2,1-3H3,(H,32,36)(H2,31,37,38)", "smiles": "CC(=O)CC(=O)NC1=C(C#N)C(C2=C(CC(C)(C)CC2=O)N1c3ccc(cc3)S(=O)(=O)N)c4ccc(F)cc4"}, {"compound_id": 3439389, "pref_name": "2-((2,5-DIOXO-4,4-DIPHENYLIMIDAZOLIDIN-1-YL)METHYL)ISOINDOLINE-1,3-DIONE", "inchikey": "SFPQMZXTKGACTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17N3O4/c28-20-18-13-7-8-14-19(18)21(29)26(20)15-27-22(30)24(25-23(27)31,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H,15H2,(H,25,31)", "smiles": "O=C1NC(C(=O)N1CN2C(=O)c3ccccc3C2=O)(c4ccccc4)c5ccccc5"}, {"compound_id": 3256652, "pref_name": "DIMETHYL ALLYLMALONATE", "inchikey": "VZNFVLWVVHHMBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4,6H,1,5H2,2-3H3", "smiles": "COC(=O)C(CC=C)C(=O)OC"}, {"compound_id": 3460429, "pref_name": "1,3-DILINOLEOYL-2-OLEIN", "inchikey": "UDQCIYKUZOQISE-GGDOOUPISA-N", "inchi": "InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,54H,4-15,18,21-24,31-53H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,30-27-", "smiles": "CCCCCCCC\\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC"}, {"compound_id": 3247779, "pref_name": "4,4'-DITHIODIANILINE", "inchikey": "MERLDGDYUMSLAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2", "smiles": "Nc1ccc(SSc2ccc(N)cc2)cc1"}, {"compound_id": 3433888, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(2,6-DICHLORO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "DHBZTGIXQDCOGF-LSFURLLWSA-N", "inchi": "InChI=1S/C19H16Cl2N4O2/c1-3-25-10-14(17(26)12-8-7-11(2)23-18(12)25)19(27)24-22-9-13-15(20)5-4-6-16(13)21/h4-10H,3H2,1-2H3,(H,24,27)/b22-9+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2c(Cl)cccc2Cl)C(=O)c3ccc(C)nc13"}, {"compound_id": 3454654, "pref_name": "RAC-4,4,4-TRIFLUORO-3-(4-METHYL-3-INDOLYL)BUTYRICACID", "inchikey": "RNIPVVHUTGWREN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F3NO2/c1-7-3-2-4-10-12(7)8(6-17-10)9(5-11(18)19)13(14,15)16/h2-4,6,9,17H,5H2,1H3,(H,18,19)", "smiles": "Cc1cccc2[nH]cc(C(CC(=O)O)C(F)(F)F)c12"}, {"compound_id": 3209444, "pref_name": "ISOHEPTYL METHACRYLATE", "inchikey": "PBBKPPMXXHOGTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-9(2)7-5-6-8-13-11(12)10(3)4/h9H,3,5-8H2,1-2,4H3", "smiles": "CC(C)CCCCOC(=O)C(C)=C"}, {"compound_id": 3224668, "pref_name": "1,3,2-DIOXATHIANE, 2,2-DIOXIDE", "inchikey": "OQYOVYWFXHQYOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O4S/c4-8(5)6-2-1-3-7-8/h1-3H2", "smiles": "O=S1(=O)OCCCO1"}, {"compound_id": 3203694, "pref_name": "2,3-DIMETHYL-2-(1,1,2-TRIMETHYLPROPYL)OXIRANE", "inchikey": "PVMVAUMLCODUKN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-7(2)9(4,5)10(6)8(3)11-10/h7-8H,1-6H3", "smiles": "O1C(C)C1(C)C(C)(C)C(C)C"}, {"compound_id": 3224957, "pref_name": "4,4'-(1,2-DIETHYLETHYLENE)DIPHENYL DIPROPIONATE", "inchikey": "HZLYMVNJKHJFRO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H30O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16,21-22H,5-8H2,1-4H3", "smiles": "O=C(OC1=CC=C(C=C1)C(CC)C(C2=CC=C(OC(=O)CC)C=C2)CC)CC"}, {"compound_id": 3251791, "pref_name": "(2R)-5-AMINO-2-(3-METHOXYPHENYL)-2-(PROPAN-2-YL)PENTANENITRILE", "inchikey": "BQGFPUBUNKYGEY-OAHLLOKOSA-N", "inchi": "InChI=1S/C15H22N2O/c1-12(2)15(11-17,8-5-9-16)13-6-4-7-14(10-13)18-3/h4,6-7,10,12H,5,8-9,16H2,1-3H3/t15-/m1/s1", "smiles": "CC(C)[C@@](CCCN)(C#N)c1cccc(c1)OC"}, {"compound_id": 3236147, "pref_name": "1-[2,3-DIHYDRO-1,1,2,6-TETRAMETHYL-3-(1-METHYLETHYL)-1H-INDEN-5-YL]ETHAN-1-ONE", "inchikey": "IMRYETFJNLKUHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3", "smiles": "CC(C)C1C(C)C(C)(C)c2cc(C)c(cc12)C(C)=O"}, {"compound_id": 3456858, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)-6-ETHOXYBENZOIC ACID", "inchikey": "JCFCBZWHKYRAJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O5S/c1-4-22-9-6-5-7-10(13(9)14(18)19)23-15-16-11(20-2)8-12(17-15)21-3/h5-8H,4H2,1-3H3,(H,18,19)", "smiles": "CCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O"}, {"compound_id": 2320565, "pref_name": "ORP-101", "inchikey": "LEQOVFCHMOTJKU-WJVXOHEGSA-N", "inchi": "InChI=1S/C60H84N2O8/c1-51(2,3)53(7,63)41-31-55-19-21-59(41,65-9)49-57(55)23-25-61(33-35-11-12-35)43(55)29-37-15-17-39(47(69-49)45(37)57)67-27-28-68-40-18-16-38-30-44-56-20-22-60(66-10,42(32-56)54(8,64)52(4,5)6)50-58(56,46(38)48(40)70-50)24-26-62(44)34-36-13-14-36/h15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3/t41-,42-,43-,44-,49-,50-,53+,54+,55-,56-,57+,58+,59-,60-/m1/s1", "smiles": "CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OCCOc5ccc6c7c5O[C@H]5[C@@]8(OC)CC[C@@]9(C[C@@H]8[C@](C)(O)C(C)(C)C)[C@@H](C6)N(CC6CC6)CC[C@]759)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5"}, {"compound_id": 3215935, "pref_name": "4-CHLORO-2-(3,4-DICHLOROPHENOXY)BENZOTHIAZOLE", "inchikey": "WVZBHTIDWMGRPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl3NOS/c14-8-5-4-7(6-10(8)16)18-13-17-12-9(15)2-1-3-11(12)19-13/h1-6H", "smiles": "Clc1cccc2c1nc(Oc1cc(Cl)c(Cl)cc1)s2"}, {"compound_id": 2321176, "pref_name": "OCHROMYCINONE", "inchikey": "ZAWXOCUFQSQDJS-VIFPVBQESA-N", "inchi": "InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3/t9-/m0/s1", "smiles": "C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1"}, {"compound_id": 3205876, "pref_name": "TP_7833", "inchikey": "BRNJNPGJNOISRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H55OP/c29-25-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20-26-30-27-21-17-18-22-28(30)24-23-27/h27-29H,1-26H2", "smiles": "OCCCCCCCCCCCCCCCCCCCCP1C2CCC1CCCC2"}, {"compound_id": 2127228, "pref_name": "LOBEGLITAZONE", "inchikey": "CHHXEZSCHQVSRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)", "smiles": "COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1"}, {"compound_id": 3251356, "pref_name": "THIONALIDE", "inchikey": "SGMHGVVTMOGJMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)", "smiles": "SCC(=O)Nc1ccc2ccccc2c1"}, {"compound_id": 3454923, "pref_name": "(E)-2-(2-((2,5-DICHLOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "JHSIGAZLNDQWFO-LTGZKZEYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O3/c1-20-17(22)16(21-23-2)13-6-4-3-5-11(13)10-24-15-9-12(18)7-8-14(15)19/h3-9H,10H2,1-2H3,(H,20,22)/b21-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(Cl)ccc2Cl"}, {"compound_id": 3239537, "pref_name": "2,3-BUTANEDIOL, 2,3-DIMETHYL-", "inchikey": "IVDFJHOHABJVEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3", "smiles": "CC(C)(O)C(C)(C)O"}, {"compound_id": 3218578, "pref_name": "2-METHOXYETHYL 4-[[4-[BIS(2-HYDROXYETHYL)AMINO]-2-TOLYL]AZO]-3-BROMO-5-NITROBENZOATE", "inchikey": "IDLLVUHLKAFFSN-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25BrN4O7/c1-14-11-16(25(5-7-27)6-8-28)3-4-18(14)23-24-20-17(22)12-15(13-19(20)26(30)31)21(29)33-10-9-32-2/h3-4,11-13,27-28H,5-10H2,1-2H3", "smiles": "O=C(OCCOC)C1=CC(Br)=C(N=NC2=CC=C(C=C2C)N(CCO)CCO)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3218940, "pref_name": "1-AZIRIDINECARBOXAMIDE, N-OCTADECYL-", "inchikey": "MEMUMYCLWQPAEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21(24)23-19-20-23/h2-20H2,1H3,(H,22,24)", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)N1CC1"}, {"compound_id": 3231775, "pref_name": "ACTINOMYCIN C", "inchikey": "PPCUWAMRRGKSPO-KDKWDEGQSA-N", "inchi": "InChI=1S/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,41,43-46,49-50,64H,17-21,24-27H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,41?,43-,44-,45-,46-,49-,50-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)C2=C(N)C(=O)C(=C3Oc4c(C)ccc(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@@H](NC5=O)C(C)C)c4N=C23)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]7CCCN7C1=O"}, {"compound_id": 3261663, "pref_name": "CARBONIC ACID, COPPER SALT", "inchikey": "AUXGJTQZAZZOBK-UHFFFAOYSA-M", "inchi": "InChI=1/CH2O3.Cu/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1", "smiles": "[Cu+].OC(=O)[O-]"}, {"compound_id": 2128731, "pref_name": "ZINC GLUCONATE", "inchikey": "WHMDKBIGKVEYHS-IYEMJOQQSA-L", "inchi": "InChI=1S/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1", "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Zn+2]"}, {"compound_id": 3226615, "pref_name": "MONOMELITTOSIDE", "inchikey": "WVHRUHMGDQLMBZ-KRWIWSHESA-N", "smiles": "C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O"}, {"compound_id": 3454458, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-4-METHYLPENTANAMIDE", "inchikey": "JJHBARIXUKVKRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN2O/c1-10(2)8-13(9-17)15(19)18-11(3)12-4-6-14(16)7-5-12/h4-7,10-11,13H,8H2,1-3H3,(H,18,19)", "smiles": "CC(C)CC(C#N)C(=O)NC(C)c1ccc(Cl)cc1"}, {"compound_id": 3255819, "pref_name": "1-CHLORO-4-(DIBROMOMETHYL)BENZENE", "inchikey": "JHUHEBLQVJNTOC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5Br2Cl/c8-7(9)5-1-3-6(10)4-2-5/h1-4,7H", "smiles": "ClC1=CC=C(C=C1)C(Br)Br"}, {"compound_id": 3231861, "pref_name": "REC 15-2739", "inchikey": "DUCNHKDCVVSJLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)", "smiles": "COc1ccccc1N2CCN(CCCNC(=O)c3cccc4C(=O)C(=C(Oc34)c5ccccc5)C)CC2"}, {"compound_id": 3244279, "pref_name": "2-AMINOBENZENESULPHONYL FLUORIDE", "inchikey": "OYJFEOGFHBNHRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6FNO2S/c7-11(9,10)6-4-2-1-3-5(6)8/h1-4H,8H2", "smiles": "Nc1ccccc1S(=O)(=O)F"}, {"compound_id": 3445159, "pref_name": "(2S)-3-(1H-IMIDAZOL-5-YL)-2-(2,3,4,5-TETRAACETOXY-6-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYLOXY)HEXYLIDENEAMINO)PROPANOIC ACID", "inchikey": "KXTYAXXZOFHNIV-XSJJJLQFSA-N", "inchi": "InChI=1S/C34H39N3O13/c1-18(23-7-8-25-12-27(45-6)10-9-24(25)11-23)34(44)46-16-30(48-20(3)39)32(50-22(5)41)31(49-21(4)40)29(47-19(2)38)15-36-28(33(42)43)13-26-14-35-17-37-26/h7-12,14-15,17-18,28-32H,13,16H2,1-6H3,(H,35,37)(H,42,43)/b36-15+/t18?,28-,29?,30?,31?,32?/m0/s1", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)\\C=N\\[C@@H](Cc3cnc[nH]3)C(=O)O"}, {"compound_id": 3248974, "pref_name": "MORPHOLINE, 4-(4-NITROPHENYL)-", "inchikey": "IAJDSUYFELYZCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3/c13-12(14)10-3-1-9(2-4-10)11-5-7-15-8-6-11/h1-4H,5-8H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N1CCOCC1"}, {"compound_id": 3214539, "pref_name": "ETHYL 2-ACETYL-4-OXOVALERATE", "inchikey": "WANUOLLLVOSMFL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O4/c1-4-13-9(12)8(7(3)11)5-6(2)10/h8H,4-5H2,1-3H3", "smiles": "O=C(OCC)C(C(=O)C)CC(=O)C"}, {"compound_id": 3242697, "pref_name": "3-NITROPHTHALIC ACID", "inchikey": "KFIRODWJCYBBHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)", "smiles": "OC(=O)c1cccc(c1C(=O)O)[N+](=O)[O-]"}, {"compound_id": 3217610, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-AMINO-3-PHENYL-", "inchikey": "IJCLOOKYCQWSJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO2/c16-12-7-6-11-8-13(10-4-2-1-3-5-10)15(17)18-14(11)9-12/h1-9H,16H2", "smiles": "Nc1cc2c(cc1)cc(c(=O)o2)c1ccccc1"}, {"compound_id": 3250371, "pref_name": "PRENALTEROL", "inchikey": "ADUKCCWBEDSMEB-UHFFFAOYNA-N", "inchi": "InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1", "smiles": "CC(C)NC[C@H](O)COc1ccc(O)cc1"}, {"compound_id": 3243119, "pref_name": "GLYCERYL ADIPATE", "inchikey": "MBAGLYAOSZAUFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O6/c10-5-7(11)6-15-9(14)4-2-1-3-8(12)13/h7,10-11H,1-6H2,(H,12,13)/p-1", "smiles": "OCC(O)COC(=O)CCCCC([O-])=O"}, {"compound_id": 3237065, "pref_name": "HEXA-2,4-DIENEDIAL", "inchikey": "NDCAAPXLWRAESY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H", "smiles": "O=CC=CC=CC=O"}, {"compound_id": 2321314, "pref_name": "MELPHALAN FLUFENAMIDE", "inchikey": "YQZNKYXGZSVEHI-VXKWHMMOSA-N", "inchi": "InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1", "smiles": "CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1"}, {"compound_id": 3241012, "pref_name": "ETHYL 4-ACETYLPHENYLSULPHONYLCARBAMATE", "inchikey": "DDNCKBTWKYSFTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO5S/c1-3-17-11(14)12-18(15,16)10-6-4-9(5-7-10)8(2)13/h4-7H,3H2,1-2H3,(H,12,14)", "smiles": "CCOC(=O)NS(=O)(=O)c1ccc(cc1)C(=O)C"}, {"compound_id": 3446912, "pref_name": "RS-TRANS-4-CHLORO-N-(4-CHLOROBENZYL)-N-ISOBUTYLHEPT-2-ENAMIDE", "inchikey": "OHZFDAIWSZYYOT-ZHACJKMWSA-N", "inchi": "InChI=1S/C18H25Cl2NO/c1-4-5-16(19)10-11-18(22)21(12-14(2)3)13-15-6-8-17(20)9-7-15/h6-11,14,16H,4-5,12-13H2,1-3H3/b11-10+", "smiles": "CCCC(Cl)\\C=C\\C(=O)N(CC(C)C)Cc1ccc(Cl)cc1"}, {"compound_id": 3250527, "pref_name": "5-AMINO-2'-DEOXYURIDINE", "inchikey": "OZMVAFPILSPXRM-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H13N3O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3,10H2,(H,11,15,16)/t5-,6+,7+/m0/s1", "smiles": "Nc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O"}, {"compound_id": 3207419, "pref_name": "DIBUTYLTHIOXOSTANNANE", "inchikey": "JJPZOIJCDNHCJP-UHFFFAOYSA-N", "inchi": "InChI=1/2C4H9.S.Sn/c2*1-3-4-2;;/h2*1,3-4H2,2H3;;/rC8H18SSn/c1-3-5-7-10(9)8-6-4-2/h3-8H2,1-2H3", "smiles": "S=[Sn](CCCC)CCCC"}, {"compound_id": 3206712, "pref_name": "HEXANOIC ACID, 6,6',6''-(1,3,5-TRIAZINE-2,4,6-TRIYLTRIIMINO)TRIS-,COMPD. WITH 2,2',2''-NITRILOTRIS[ETHANOL] (1:3)", "inchikey": "CAQVCPKFGUCELS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36N6O6.3C6H15NO3/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33;3*8-4-1-7(2-5-9)3-6-10/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27);3*8-10H,1-6H2", "smiles": "OCCN(CCO)CCO.OCCN(CCO)CCO.OCCN(CCO)CCO.OC(=O)CCCCCNC1=NC(NCCCCCC(O)=O)=NC(NCCCCCC(O)=O)=N1"}, {"compound_id": 3196202, "pref_name": "4-(1-CYCLODODECEN-1-YL)MORPHOLINE", "inchikey": "SZTBSJOMNRSBGA-YBEGLDIGSA-N", "inchi": "InChI=1/C16H29NO/c1-2-4-6-8-10-16(11-9-7-5-3-1)17-12-14-18-15-13-17/h10H,1-9,11-15H2", "smiles": "O1CCN(C2=CCCCCCCCCCC2)CC1"}, {"compound_id": 3452952, "pref_name": "2-((1-(4-(2-METHYL-4-(3-METHYLBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "BACFHXBHWHHRGA-MGIPQFLWSA-N", "inchi": "InChI=1S/C23H21N5O2S/c1-14-5-4-6-17(11-14)12-20-22(30)28(16(3)24-20)19-9-7-18(8-10-19)15(2)26-27-23-25-21(29)13-31-23/h4-12H,13H2,1-3H3,(H,25,27,29)/b20-12-,26-15+", "smiles": "C\\C(=N/N=C\\1/NC(=O)CS1)\\c2ccc(cc2)N3C(=N\\C(=C/c4cccc(C)c4)\\C3=O)C"}, {"compound_id": 3248267, "pref_name": "3-(1-NAPHTHYL)-4-HYDROXYCOUMARIN", "inchikey": "JFIXHAMAYAVLAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-11,17H", "smiles": "OC1=C(C(=O)c2ccccc2O1)c3cccc4ccccc34"}, {"compound_id": 3250856, "pref_name": "(2,4-DICHLOROBENZYL)DIMETHYL[3-[(1-OXODODECYL)AMINO]PROPYL]AMMONIUM CHLORIDE", "inchikey": "ZUZMMLFLCTWMHS-UHFFFAOYSA-N", "inchi": "InChI=1/C24H40Cl2N2O.ClH/c1-4-5-6-7-8-9-10-11-12-14-24(29)27-17-13-18-28(2,3)20-21-15-16-22(25)19-23(21)26;/h15-16,19H,4-14,17-18,20H2,1-3H3;1H", "smiles": "[Cl-].O=C(NCCC[N+](C)(C)CC1=CC=C(Cl)C=C1Cl)CCCCCCCCCCC"}, {"compound_id": 3448979, "pref_name": "3-(3-METHOXYPHENYL)-1,1-DIMETHYLUREA", "inchikey": "BGDUKFUILQWOAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-12(2)10(13)11-8-5-4-6-9(7-8)14-3/h4-7H,1-3H3,(H,11,13)", "smiles": "COc1cccc(NC(=O)N(C)C)c1"}, {"compound_id": 3200737, "pref_name": "1,4-DICHLORO-2,5-DIMETHYLBENZENE", "inchikey": "UTGSRNVBAFCOEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3", "smiles": "Cc1cc(Cl)c(C)cc1Cl"}, {"compound_id": 3450508, "pref_name": "7-(2-CHLOROPHENYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOLE-3-CARBALDEHYDE", "inchikey": "UHNIAFMIXGZCGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNO3/c14-10-4-2-1-3-8(10)13-12-9(5-6-17-13)11(7-16)18-15-12/h1-4,7,13H,5-6H2", "smiles": "Clc1ccccc1C2OCCc3c(onc23)C=O"}, {"compound_id": 3224917, "pref_name": "1-OXA-4-AZASPIRO[4.5]DECANE-4-ETHANOL", "inchikey": "DLCNHYLWGIBPPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO2/c12-8-6-11-7-9-13-10(11)4-2-1-3-5-10/h12H,1-9H2", "smiles": "OCCN1CCOC11CCCCC1"}, {"compound_id": 3199664, "pref_name": "AMINES, C18 SATURATED 23 EO", "inchikey": "OUIJEYVBEPJKEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C64H131NO23/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-66-21-23-68-25-27-70-29-31-72-33-35-74-37-39-76-41-43-78-45-47-80-49-51-82-53-55-84-57-59-86-61-63-88-64-62-87-60-58-85-56-54-83-52-50-81-48-46-79-44-42-77-40-38-75-36-34-73-32-30-71-28-26-69-24-22-67-20-18-65/h2-65H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3227256, "pref_name": "BUTYLMALONIC ACID", "inchikey": "MCRZWYDXIGCFKO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)", "smiles": "O=C(O)C(C(=O)O)CCCC"}, {"compound_id": 3457361, "pref_name": "3-(4-BROMOPHENYL)-4-(3-(4-(METHYLTHIO)PHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-1-PHENYL-1H-PYRAZOLE", "inchikey": "JTQUMYYFQVHRJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H25BrN4S/c1-37-27-18-14-22(15-19-27)29-20-30(36(33-29)26-10-6-3-7-11-26)28-21-35(25-8-4-2-5-9-25)34-31(28)23-12-16-24(32)17-13-23/h2-19,21,30H,20H2,1H3", "smiles": "CSc1ccc(cc1)C2=NN(C(C2)c3cn(nc3c4ccc(Br)cc4)c5ccccc5)c6ccccc6"}, {"compound_id": 3446985, "pref_name": "2-ISOPROPYL-6-METHYLPYRIMIDIN-4-YL 4-FLUOROBENZOATE", "inchikey": "LMWHREMKTZWBFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15FN2O2/c1-9(2)14-17-10(3)8-13(18-14)20-15(19)11-4-6-12(16)7-5-11/h4-9H,1-3H3", "smiles": "CC(C)c1nc(C)cc(OC(=O)c2ccc(F)cc2)n1"}, {"compound_id": 3210713, "pref_name": "4-(4-CYCLOHEXYL-2-METHYLOXAZOL-5-YL)-2-FLUOROBENZENESULFONAMIDE", "inchikey": "MIMJSJSRRDZIPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19FN2O3S/c1-10-19-15(11-5-3-2-4-6-11)16(22-10)12-7-8-14(13(17)9-12)23(18,20)21/h7-9,11H,2-6H2,1H3,(H2,18,20,21)", "smiles": "Cc1oc(c2ccc(c(F)c2)[S](N)(=O)=O)c(n1)C3CCCCC3"}, {"compound_id": 3459084, "pref_name": "5-[4-(METHYLSULFONYL)BENZYL]-4-({[THIOPHEN-2-YL]METHYLENE}AMINO)-2,4-DIHYDRO-3H-[1,2,4]-TRIAZOLE-3-THIONE", "inchikey": "YIBPPJUFJJMKMO-MHWRWJLKSA-N", "inchi": "InChI=1S/C15H14N4O2S3/c1-24(20,21)13-6-4-11(5-7-13)9-14-17-18-15(22)19(14)16-10-12-3-2-8-23-12/h2-8,10H,9H2,1H3,(H,18,22)/b16-10+", "smiles": "CS(=O)(=O)c1ccc(CC2=NNC(=S)N2\\N=C\\c3cccs3)cc1"}, {"compound_id": 3236443, "pref_name": "1-OCTANETHIOL", "inchikey": "KZCOBXFFBQJQHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3", "smiles": "CCCCCCCCS"}, {"compound_id": 3232462, "pref_name": "FENDOSAL", "inchikey": "HAWWPSYXSLJRBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19NO3/c27-24-13-11-18(14-21(24)25(28)29)26-22-12-10-16-6-4-5-9-19(16)20(22)15-23(26)17-7-2-1-3-8-17/h1-9,11,13-15,27H,10,12H2,(H,28,29)", "smiles": "OC(=O)c1cc(ccc1O)n2c3CCc4ccccc4c3cc2c5ccccc5"}, {"compound_id": 3456769, "pref_name": "SODIUM METHYL ACETYLPHOSPHONATE", "inchikey": "CQZYKOIQTWFNAS-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H7O4P.Na/c1-3(4)8(5,6)7-2;/h1-2H3,(H,5,6);/q;+1/p-1", "smiles": "[Na+].COP(=O)([O-])C(=O)C"}, {"compound_id": 3225851, "pref_name": "ELASTIN", "inchikey": "DPUYCSDGMSDKKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/t17-,19-,20-,22-,23-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC"}, {"compound_id": 3193372, "pref_name": "SILYBIN SODIUM HEMISUCCINATE", "inchikey": "YIDLJQVKFQDISS-DSGKQNAUSA-L", "inchi": "InChI=1S/C33H30O16/c1-44-21-10-15(2-4-18(21)35)31-24(14-45-27(41)8-6-25(37)38)46-20-5-3-16(11-22(20)47-31)32-33(49-28(42)9-7-26(39)40)30(43)29-19(36)12-17(34)13-23(29)48-32/h2-5,10-13,24,31-36H,6-9,14H2,1H3,(H,37,38)(H,39,40)/t24-,31+,32-,33+/m1/s1", "smiles": "[Na+].[Na+].COc1c(O)ccc(c1)[C@H]1Oc2c(O[C@@H]1COC(=O)CCC(=O)[O-])ccc(c2)[C@H]1Oc2c(c(O)cc(O)c2)C(=O)[C@@H]1OC(=O)CCC(=O)[O-]"}, {"compound_id": 3453228, "pref_name": "EXO-3,5-ANHYDRO-6,8-DIDEOXY-1,2-O-(R)-TRICHLOROETHYLIDENE-ALPHA-D-XYLO-1,4-FURANO-7-ULOSE-DI-OMETHYLACETAL", "inchikey": "UDRVGRHJMREVOR-QRGRLYMRSA-N", "inchi": "InChI=1S/C12H17Cl3O6/c1-11(16-2,17-3)4-5-6-7(18-5)8-9(19-6)21-10(20-8)12(13,14)15/h5-10H,4H2,1-3H3/t5?,6-,7-,8-,9-,10-/m1/s1", "smiles": "COC(C)(CC1O[C@@H]2[C@@H]1O[C@@H]3O[C@@H](O[C@H]23)C(Cl)(Cl)Cl)OC"}, {"compound_id": 3239787, "pref_name": "TRYPARSAMIDE", "inchikey": "UEYIAABRKWHXJV-UHFFFAOYSA-M", "inchi": "InChI=1/C8H11AsN2O4.Na/c10-8(12)5-11-7-3-1-6(2-4-7)9(13,14)15;/h1-4,11H,5H2,(H2,10,12)(H2,13,14,15);/q;+1/p-1", "smiles": "[Na+].NC(=O)CNc1ccc(cc1)[As](=O)(O)[O-]"}, {"compound_id": 3441426, "pref_name": "1,3-DIPROPOXYBENZENE", "inchikey": "UTFRNSPYRPYKDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-3-8-13-11-6-5-7-12(10-11)14-9-4-2/h5-7,10H,3-4,8-9H2,1-2H3", "smiles": "CCCOc1cccc(OCCC)c1"}, {"compound_id": 3194946, "pref_name": "PHENOL, 4-(2-METHOXYETHYL)-", "inchikey": "FAYGEALAEQKPDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5,10H,6-7H2,1H3", "smiles": "COCCc1ccc(O)cc1"}, {"compound_id": 3208932, "pref_name": "4-HYDROXY-2P,3,5-TRICHLOROBIPHENYL", "inchikey": "XLRWQPVYQISORN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3O/c13-9-4-2-1-3-8(9)7-5-10(14)12(16)11(15)6-7/h1-6,16H", "smiles": "c1ccc(c(c1)c1cc(c(c(c1)Cl)O)Cl)Cl"}, {"compound_id": 3211087, "pref_name": "RETRONECINE", "inchikey": "HJSJELVDQOXCHO-HTQZYQBOSA-N", "inchi": "InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1", "smiles": "[H][C@@]1(O)CCN2CC=C(CO)[C@]12[H];C1CN2CC=C([C@@H]2[C@@H]1O)CO"}, {"compound_id": 3440410, "pref_name": "(E)-METHYL 2-(2-((2-((E)-3-(3-CHLOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "KSXPJUUZQMZJKP-VYJCLQOASA-N", "inchi": "InChI=1S/C27H23ClO5/c1-31-18-24(27(30)32-2)22-11-4-3-9-20(22)17-33-26-13-6-5-12-23(26)25(29)15-14-19-8-7-10-21(28)16-19/h3-16,18H,17H2,1-2H3/b15-14+,24-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccccc2C(=O)\\C=C\\c3cccc(Cl)c3"}, {"compound_id": 3248109, "pref_name": "TERT-BUTYL FLUORIDE", "inchikey": "GSMZLBOYBDRGBN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9F/c1-4(2,3)5/h1-3H3", "smiles": "FC(C)(C)C"}, {"compound_id": 3229343, "pref_name": "1-PROPANONE, 1-(3-BROMOPHENYL)-2-(METHYLAMINO)-", "inchikey": "PXLYROINIXKFAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12BrNO/c1-7(12-2)10(13)8-4-3-5-9(11)6-8/h3-7,12H,1-2H3", "smiles": "CC(C(=O)C1=CC(=CC=C1)Br)NC"}, {"compound_id": 3251032, "pref_name": "C14 ALCOHOL, 3 EO, 3 PO", "inchikey": "DOODZSYDMXRCDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-33-24-27(2)35-26-29(4)36-25-28(3)34-23-22-32-21-20-31-19-17-30/h27-30H,5-26H2,1-4H3", "smiles": "CCCCCCCCCCCCCCOCC(OCC(OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 3251806, "pref_name": "1,2-DIMETHYL-3-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)PROPEN-1-YL ACETATE", "inchikey": "KLORMDDJTXHNGX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,15H,7,9-10H2,1-6H3", "smiles": "O=C(OC(=C(C)CC1C(=CCCC1(C)C)C)C)C"}, {"compound_id": 3446710, "pref_name": "2-(4-CHLOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-4-TRIMETHYLSILYL-2-BUTANOL", "inchikey": "LOXFBDSWMSBABW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22ClN3OSi/c1-21(2,3)9-8-15(20,10-19-12-17-11-18-19)13-4-6-14(16)7-5-13/h4-7,11-12,20H,8-10H2,1-3H3", "smiles": "C[Si](C)(C)CCC(O)(Cn1cncn1)c2ccc(Cl)cc2"}, {"compound_id": 3194151, "pref_name": "ACETIC ACID, 2-METHOXY-, METHYL ESTER", "inchikey": "QRMHDGWGLNLHMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c1-6-3-4(5)7-2/h3H2,1-2H3", "smiles": "COCC(=O)OC"}, {"compound_id": 3215944, "pref_name": "1-(4-NITROPHENYL)GLYCEROL", "inchikey": "YERGZLQRVWFVAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO5/c11-5-8(12)6-15-9-3-1-7(2-4-9)10(13)14/h1-4,8,11-12H,5-6H2", "smiles": "O=[N+]([O-])C1=CC=C(OCC(O)CO)C=C1"}, {"compound_id": 3456199, "pref_name": "BIPHENYL-4-YL DIMETHYLCARBAMATE", "inchikey": "JRJSIEHIVVSJHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2/c1-16(2)15(17)18-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,1-2H3", "smiles": "CN(C)C(=O)Oc1ccc(cc1)c2ccccc2"}, {"compound_id": 3225463, "pref_name": "2-(1-METHYLETHYL)-3-((2-METHYL-3-THIENYL)THIO)PYRAZINE", "inchikey": "VTNHXYJLRZHYLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2S2/c1-8(2)11-12(14-6-5-13-11)16-10-4-7-15-9(10)3/h4-8H,1-3H3", "smiles": "CC(C)c1c(Sc2c(C)scc2)nccn1"}, {"compound_id": 3246928, "pref_name": "D-(-)-MANDELIC ACID", "inchikey": "IWYDHOAUDWTVEP-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1", "smiles": "O=C(O)[C@H](O)c1ccccc1"}, {"compound_id": 3245053, "pref_name": "CHLORDENE EPOXIDE", "inchikey": "VMNNMBZKONGDDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl6O/c11-6-7(12)9(14)4-2(1-3-5(4)17-3)8(6,13)10(9,15)16/h2-5H,1H2", "smiles": "ClC1=C(Cl)C2(Cl)C3C4OC4CC3C1(Cl)C2(Cl)Cl"}, {"compound_id": 3203196, "pref_name": "ACETAMIDE, N,N'-(9,10-DIHYDRO-9,10-DIOXO-1,8-ANTHRACENEDIYL)BIS-", "inchikey": "RKLPTFIRIIMBDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O4/c1-9(21)19-13-7-3-5-11-15(13)18(24)16-12(17(11)23)6-4-8-14(16)20-10(2)22/h3-8H,1-2H3,(H,19,21)(H,20,22)", "smiles": "CC(=O)Nc1cccc2c1C(=O)c1c(cccc1NC(=O)C)C2=O"}, {"compound_id": 3202033, "pref_name": "CARBAMIC ACID, 2-METHYLPROPYL ESTER", "inchikey": "BRUZQRBVNRKLJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3,(H2,6,7)", "smiles": "CC(C)COC(=O)N"}, {"compound_id": 3196150, "pref_name": "1-NAPHTHALENESULFONIC ACID, 2-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-(3-SULFOPHENYL)-1H-PYRAZOL-4-YL]-, STRONTIUM SALT (1:1)", "inchikey": "FMSXVKXZAKZSRH-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H16N4O7S2.Sr/c1-12-18(20(25)24(23-12)14-6-4-7-15(11-14)32(26,27)28)22-21-17-10-9-13-5-2-3-8-16(13)19(17)33(29,30)31;/h2-11,18H,1H3,(H,26,27,28)(H,29,30,31);/q;+2/p-2", "smiles": "[Sr++].CC1=NN(C(=O)C1N=NC1=C(C2=CC=CC=C2C=C1)S([O-])(=O)=O)C1=CC(=CC=C1)S([O-])(=O)=O"}, {"compound_id": 3259394, "pref_name": "CARBAMIC ACID, (3-HYDROXYPHENYL)-, METHYL ESTER (9CI)", "inchikey": "FFQQCJGNKKIRMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-12-8(11)9-6-3-2-4-7(10)5-6/h2-5,10H,1H3,(H,9,11)", "smiles": "COC(=O)Nc1cccc(O)c1"}, {"compound_id": 3212276, "pref_name": "BENZAMIDE, N,N'-1,2-ETHANEDIYLBIS-", "inchikey": "NWGGAHDZCNJXJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2/c19-15(13-7-3-1-4-8-13)17-11-12-18-16(20)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)", "smiles": "O=C(NCCNC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3238240, "pref_name": "CARBOPHENOTHION OXYGEN ANALOG", "inchikey": "ZSAZGCBSZUURAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16ClO3PS2/c1-3-14-16(13,15-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3", "smiles": "CCO[P](=O)(OCC)SCSc1ccc(Cl)cc1"}, {"compound_id": 3227516, "pref_name": "DIARSENIC PENTAOXIDE", "inchikey": "COHDHYZHOPQOFD-UHFFFAOYSA-N", "inchi": "InChI=1/As2O5/c3-1(4)7-2(5)6", "smiles": "O=[As](=O)O[As](=O)=O"}, {"compound_id": 2133464, "pref_name": "LUTEIN", "inchikey": "KBPHJBAIARWVSC-RGZFRNHPSA-N", "inchi": "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1", "smiles": "CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C"}, {"compound_id": 3433351, "pref_name": "N-(2-CHLOROBENZOYL)-N'-(2,6-DIMETHYL-4-HEPTAFLUOROISOPROPYLPHENYL)-UREA", "inchikey": "UAMUBXGCQDTGCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClF7N2O2/c1-9-7-11(17(21,18(22,23)24)19(25,26)27)8-10(2)14(9)28-16(31)29-15(30)12-5-3-4-6-13(12)20/h3-8H,1-2H3,(H2,28,29,30,31)", "smiles": "Cc1cc(cc(C)c1NC(=O)NC(=O)c2ccccc2Cl)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3256789, "pref_name": "6-AMINONICOTINAMIDE", "inchikey": "ZLWYEPMDOUQDBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)", "smiles": "NC(=O)c1ccc(N)nc1"}, {"compound_id": 3201652, "pref_name": "METHOXYACETALDEHYDE-DIETHYLACETAL", "inchikey": "PCYADPMXIILFTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O3/c1-4-9-7(6-8-3)10-5-2/h7H,4-6H2,1-3H3", "smiles": "CCOC(COC)OCC"}, {"compound_id": 3255134, "pref_name": "N,N,N',N'-TETRAMETHYLSUCCINAMIDE", "inchikey": "RCWUFNWXCIKHPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O2/c1-9(2)7(11)5-6-8(12)10(3)4/h5-6H2,1-4H3", "smiles": "CN(C)C(=O)CCC(=O)N(C)C"}, {"compound_id": 3435059, "pref_name": "N-(2-ETHYL-6-METHYLPHENYL)-2-HYDROXYCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "CFKOICGAOBSHQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO3S/c1-3-12-8-6-7-11(2)15(12)16-20(18,19)14-10-5-4-9-13(14)17/h6-8,13-14,16-17H,3-5,9-10H2,1-2H3", "smiles": "CCc1cccc(C)c1NS(=O)(=O)C2CCCCC2O"}, {"compound_id": 2126144, "pref_name": "CARBOXYAMIDOTRIAZOLE", "inchikey": "WNRZHQBJSXRYJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)", "smiles": "NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N"}, {"compound_id": 3232018, "pref_name": "3,4-DIETHYLPYRIDINE", "inchikey": "APVBPNQCNREQQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-3-8-5-6-10-7-9(8)4-2/h5-7H,3-4H2,1-2H3", "smiles": "CCc1c(CC)cncc1"}, {"compound_id": 2127745, "pref_name": "PERAZINE", "inchikey": "WEYVCQFUGFRXOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1"}, {"compound_id": 3217058, "pref_name": "1-HEXANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUORO-N-(4-HYDROXYBUTYL)-N-METHYL-", "inchikey": "UXBLTIRZNSMGNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12F13NO3S/c1-25(4-2-3-5-26)29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h26H,2-5H2,1H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCO"}, {"compound_id": 3251069, "pref_name": "MOMETASONE", "inchikey": "QLIIKPVHVRXHRI-CXSFZGCWSA-N", "inchi": "InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl"}, {"compound_id": 3427381, "pref_name": "N-(3,5-DICHLOROPYRIDIN-4-YL)-2-ISONICOTINOYL-7-METHOXYBENZOFURAN-4-CARBOXAMIDE ", "inchikey": "UHJAPZBOKPPKGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13Cl2N3O4/c1-29-16-3-2-12(21(28)26-18-14(22)9-25-10-15(18)23)13-8-17(30-20(13)16)19(27)11-4-6-24-7-5-11/h2-10H,1H3,(H,25,26,28)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3cc(oc13)C(=O)c4ccncc4"}, {"compound_id": 3246504, "pref_name": "DIHYDROXYVIOLANTHRENE-5,10-DIONE", "inchikey": "HKKLVMURVKXUTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H16O4/c35-31-20-7-3-1-5-15(20)17-9-12-22-25-18(10-13-23(31)26(17)25)19-11-14-24-28-27(19)30(22)34(38)33(37)29(28)16-6-2-4-8-21(16)32(24)36/h1-14,35-36H", "smiles": "Oc1c2ccccc2c3ccc4c5C(=O)C(=O)c6c7ccccc7c(O)c8ccc(c9ccc1c3c49)c5c68"}, {"compound_id": 3229874, "pref_name": "(17BETA)-17-(((4-(BUTOXYCARBONYL)CYCLOHEXYL)CARBONYL)OXY)ANDROST-4-EN-3-ONE", "inchikey": "GNQXIHJIIJLHQI-YYAIDKQPSA-N", "inchi": "InChI=1S/C31H46O5/c1-4-5-18-35-28(33)20-6-8-21(9-7-20)29(34)36-27-13-12-25-24-11-10-22-19-23(32)14-16-30(22,2)26(24)15-17-31(25,27)3/h19-21,24-27H,4-18H2,1-3H3/t20-,21+,24-,25-,26+,27-,30-,31-/m0/s1", "smiles": "CCCCOC(=O)C1CCC(CC1)C(=O)OC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C"}, {"compound_id": 3449131, "pref_name": "BUTYL PHENYLTHIOMETHYLCARBAMATE", "inchikey": "OCUOLAFSYHMOBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2S/c1-2-3-9-15-12(14)13-10-16-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,13,14)", "smiles": "CCCCOC(=O)NCSc1ccccc1"}, {"compound_id": 3203471, "pref_name": "1,1-DIMETHYLPROP-2-YNYL ACETATE", "inchikey": "HBSFTVGBQDJTAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-5-7(3,4)9-6(2)8/h1H,2-4H3", "smiles": "CC(=O)OC(C)(C)C#C"}, {"compound_id": 3123057, "pref_name": "ULEVOSTINAG", "inchikey": "YSUIQYOGTINQIN-CLMXYZJCSA-N", "inchi": "InChI=1S/C20H22F2N10O9P2S2/c21-8-6-1-36-42(34,44)40-12-7(39-18(9(12)22)31-4-27-10-14(23)25-3-26-15(10)31)2-37-43(35,45)41-13(8)19(38-6)32-5-28-11-16(32)29-20(24)30-17(11)33/h3-9,12-13,18-19H,1-2H2,(H,34,44)(H,35,45)(H2,23,25,26)(H3,24,29,30,33)/t6-,7-,8-,9+,12-,13-,18-,19-,42-,43-/m1/s1", "smiles": "Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](=O)(S)O[C@H]5[C@H](F)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5CO[P@@](=O)(S)O[C@@H]3[C@@H]4F)c2[nH]1"}, {"compound_id": 3216261, "pref_name": "3-PYRIDINECARBONITRILE, 1,2-DIHYDRO-6-HYDROXY-4-METHYL-5-[(2-METHYL-4-NITROPHENYL)AZO]-2-OXO-", "inchikey": "NSFAEYWEEUWUQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N5O4/c1-7-5-9(19(22)23)3-4-11(7)17-18-12-8(2)10(6-15)13(20)16-14(12)21/h3-5,17H,1-2H3,(H,16,20,21)/b18-12+", "smiles": "Cc1c(N/N=C2/C(=O)NC(=O)C(=C2C)C#N)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3122863, "pref_name": "MB-05032", "inchikey": "XJMYIJPPDSZOPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N2O4PS/c1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16/h3-4,6H,5H2,1-2H3,(H2,12,13)(H2,14,15,16)", "smiles": "CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1"}, {"compound_id": 3227796, "pref_name": "5-METHYLBICYCLO[2.2.1]HEPT-2-ENE", "inchikey": "PCBPVYHMZBWMAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12/c1-6-4-7-2-3-8(6)5-7/h2-3,6-8H,4-5H2,1H3", "smiles": "C1=CC2CC1CC2C"}, {"compound_id": 3193231, "pref_name": "1,3,5-HEXATRIENE", "inchikey": "AFVDZBIIBXWASR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5+", "smiles": "C=C/C=C/C=C"}, {"compound_id": 3439293, "pref_name": "1-(3,4-DIFLUOROPHENYL)-3-(2,4-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "HQVRWJVLJXKWTD-VMPITWQZSA-N", "inchi": "InChI=1S/C17H14F2O3/c1-21-13-6-3-11(17(10-13)22-2)5-8-16(20)12-4-7-14(18)15(19)9-12/h3-10H,1-2H3/b8-5+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(F)c(F)c2)c(OC)c1"}, {"compound_id": 3197389, "pref_name": "(1R,2S,3R,5S)-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-3-OL", "inchikey": "REPVLJRCJUVQFA-RBXMUDONSA-N", "inchi": "InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7-,8+,9+/m0/s1", "smiles": "CC1C(O)CC2CC1C2(C)C"}, {"compound_id": 3432014, "pref_name": "GRAVEOLINE", "inchikey": "COBBNRKBTCBWQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3", "smiles": "CN1C(=CC(=O)c2ccccc12)c3ccc4OCOc4c3"}, {"compound_id": 3213653, "pref_name": "N-(2-OXOPROPYL)-N-[2-(2,4,6-TRICHLOROPHENOXY)ETHYL]FORMAMIDE", "inchikey": "KOOVZZFZNASYFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12Cl3NO3/c1-8(18)6-16(7-17)2-3-19-12-10(14)4-9(13)5-11(12)15/h4-5,7H,2-3,6H2,1H3", "smiles": "CC(=O)CN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C=O"}, {"compound_id": 3459546, "pref_name": "N,N',N''-(2,2',2''-NITRILOTRIS(ETHANE-2,1-DIYL)TRIS(3-HYDROXY-1-(2-METHOXYETHYL)-4-OXO-1,4-DIHYDROPYRIDINE-2-CARBOXAMIDE)", "inchikey": "IVFRNROFOKXBCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H45N7O12/c1-50-19-16-38-10-4-22(41)28(44)25(38)31(47)34-7-13-37(14-8-35-32(48)26-29(45)23(42)5-11-39(26)17-20-51-2)15-9-36-33(49)27-30(46)24(43)6-12-40(27)18-21-52-3/h4-6,10-12,44-46H,7-9,13-21H2,1-3H3,(H,34,47)(H,35,48)(H,36,49)", "smiles": "COCCN1C=CC(=O)C(=C1C(=O)NCCN(CCNC(=O)C2=C(O)C(=O)C=CN2CCOC)CCNC(=O)C3=C(O)C(=O)C=CN3CCOC)O"}, {"compound_id": 3231942, "pref_name": "(2S,3S,4S,5R)-6-[2-(5,6-DIMETHYL-9-OXOXANTHEN-4-YL)ACETYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "CUPVOBUYMCVRQB-GWQNJANKSA-N", "inchi": "InChI=1S/C23H22O10/c1-9-6-7-13-15(25)12-5-3-4-11(20(12)32-19(13)10(9)2)8-14(24)31-23-18(28)16(26)17(27)21(33-23)22(29)30/h3-7,16-18,21,23,26-28H,8H2,1-2H3,(H,29,30)/t16-,17-,18+,21-,23?/m0/s1", "smiles": "Cc1ccc2c(=O)c3cccc(CC(=O)OC4[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O4)O)O)O)c3oc2c1C"}, {"compound_id": 3225440, "pref_name": "2,4,5-TRINITROTOLUENE", "inchikey": "FZJGZCSVWGKDAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3", "smiles": "Cc1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3431742, "pref_name": "(7R,8R)-8-(2,4,5-TRIFLUORO-PHENYL)-6,7,8,9-TETRAHYDRO-DIPYRIDO[1,2-A", "inchikey": "SOSYXEPELJIJHZ-RNCFNFMXSA-N", "inchi": "InChI=1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/t9-,13+/m1/s1", "smiles": "N[C@H]1Cn2c(C[C@@H]1c3cc(F)c(F)cc3F)nc4cnccc24"}, {"compound_id": 3432029, "pref_name": "SID17412864 ", "inchikey": "MGUQDEVACYUXKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3OS2/c13-11-15(10(16)7-17-11)12-14-9(6-18-12)8-4-2-1-3-5-8/h1-6,13H,7H2", "smiles": "N=C1SCC(=O)N1c2nc(cs2)c3ccccc3"}, {"compound_id": 3218407, "pref_name": "DIETHYL L-CYSTINATE DIHYDROCHLORIDE", "inchikey": "BDJZWSLXDLQPNZ-FOMWZSOGSA-N", "inchi": "InChI=1/C10H20N2O4S2.2ClH/c1-3-15-9(13)7(11)5-17-18-6-8(12)10(14)16-4-2;;/h7-8H,3-6,11-12H2,1-2H3;2*1H", "smiles": "Cl.Cl.O=C(OCC)C(N)CSSCC(N)C(=O)OCC"}, {"compound_id": 3460291, "pref_name": "1-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)-3-PHENOXYPROPAN-2-OL", "inchikey": "SBXJJHDNZTVDEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O4/c1-10-14-7-13(16(18)19)15(10)8-11(17)9-20-12-5-3-2-4-6-12/h2-7,11,17H,8-9H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CC(O)COc2ccccc2"}, {"compound_id": 3206612, "pref_name": "TIAFIBRATE", "inchikey": "RSLQBRWTDJTEHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H48Cl2O6S2/c1-33(2,41-29-17-13-27(35)14-18-29)31(37)39-21-25-43-23-11-9-7-5-6-8-10-12-24-44-26-22-40-32(38)34(3,4)42-30-19-15-28(36)16-20-30/h13-20H,5-12,21-26H2,1-4H3", "smiles": "CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCSCCCCCCCCCCSCCOC(=O)C(C)(C)Oc2ccc(Cl)cc2"}, {"compound_id": 3437912, "pref_name": "N-(2-METHOXY-4-METHYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "LXHBOXGTRFTFNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2S/c1-11-8-9-13(14(10-11)20-2)17-16(21)18-15(19)12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,17,18,19,21)", "smiles": "COc1cc(C)ccc1NC(=S)NC(=O)c2ccccc2"}, {"compound_id": 3430731, "pref_name": "1-TERT-BUTYL-6-NITRO-4-OXO-7-THIOMORPHOLINO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "CZMWSUYJXWQHSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O5S/c1-18(2,3)20-10-12(17(23)24)16(22)11-8-15(21(25)26)14(9-13(11)20)19-4-6-27-7-5-19/h8-10H,4-7H2,1-3H3,(H,23,24)", "smiles": "CC(C)(C)N1C=C(C(=O)O)C(=O)c2cc(c(cc12)N3CCSCC3)[N+](=O)[O-]"}, {"compound_id": 3439984, "pref_name": "4-(4-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-6-(METHYLAMINO)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE", "inchikey": "XFVXTKSIZPZXFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N7O2/c1-23-19-25-20(24-14-9-7-13(12-22)8-10-14)27-21(26-19)30-17-11-18(29)28(2)16-6-4-3-5-15(16)17/h3-11H,1-2H3,(H2,23,24,25,26,27)", "smiles": "CNc1nc(Nc2ccc(cc2)C#N)nc(OC3=CC(=O)N(C)c4ccccc34)n1"}, {"compound_id": 3252505, "pref_name": "EBIRATIDE", "inchikey": "CLFHFIGNDKHDPG-FGCXHRIYSA-N", "inchi": "InChI=1S/C48H73N11O10S/c1-70(68,69)27-23-36(51)43(62)55-38(21-22-42(60)61)46(65)59-41(30-35-31-52-32-54-35)48(67)58-40(29-34-18-10-7-11-19-34)47(66)56-37(20-12-14-25-50)45(64)57-39(28-33-16-8-6-9-17-33)44(63)53-26-15-5-3-2-4-13-24-49/h6-11,16-19,31-32,36-41H,2-5,12-15,20-30,49-51H2,1H3,(H,52,54)(H,53,63)(H,55,62)(H,56,66)(H,57,64)(H,58,67)(H,59,65)(H,60,61)/t36-,37-,38+,39+,40+,41-/m1/s1", "smiles": "C[S](=O)(=O)CC[C@@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](Cc1[nH]cnc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCCCCCCN"}, {"compound_id": 3222434, "pref_name": "2-METHOXYPYRIDINE", "inchikey": "IWTFOFMTUOBLHG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3", "smiles": "N=1C=CC=CC1OC"}, {"compound_id": 3206355, "pref_name": "2,2'-THIOBIS(4,6-XYLENOL)", "inchikey": "UNYRULLBEFEDBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2S/c1-9-5-11(3)15(17)13(7-9)19-14-8-10(2)6-12(4)16(14)18/h5-8,17-18H,1-4H3", "smiles": "Cc1cc(Sc2cc(C)cc(C)c2O)c(O)c(C)c1"}, {"compound_id": 3227773, "pref_name": "1,4-BUTANEDIYL BIS(CYANOACETATE)", "inchikey": "PKRAUMGVQZMFDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4/c11-5-3-9(13)15-7-1-2-8-16-10(14)4-6-12/h1-4,7-8H2", "smiles": "O=C(CC#N)OCCCCOC(=O)CC#N"}, {"compound_id": 3214047, "pref_name": "HEXYL 2-FUROATE", "inchikey": "KMLFVAGUWNPADU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3", "smiles": "CCCCCCOC(=O)c1ccco1"}, {"compound_id": 3260006, "pref_name": "2,5-DIETHOXY-4-(PYRROLIDIN-1-YL)BENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "WQHVNJMUTDYLEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20N3O2.BF4/c1-3-18-13-10-12(17-7-5-6-8-17)14(19-4-2)9-11(13)16-15;2-1(3,4)5/h9-10H,3-8H2,1-2H3;/q+1;-1", "smiles": "CCOc1cc(N2CCCC2)c(OCC)cc1[N+]#N.F[B-](F)(F)F"}, {"compound_id": 2320062, "pref_name": "ZINC OLEATE", "inchikey": "LPEBYPDZMWMCLZ-CVBJKYQLSA-L", "inchi": "InChI=1S/2C18H34O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9-;", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\\CCCCCCCC(=O)[O-].[Zn+2]"}, {"compound_id": 3451146, "pref_name": "3-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-4HPYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "STABEHLOFUCGKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClN4OS/c17-11-6-4-10(5-7-11)14-19-20-15(23-14)12-9-18-13-3-1-2-8-21(13)16(12)22/h1-9H", "smiles": "Clc1ccc(cc1)c2nnc(s2)C3=CN=C4C=CC=CN4C3=O"}, {"compound_id": 3244443, "pref_name": "6-HEXYL-3,4-DIHYDRO-2H-PYRAN-2-ONE", "inchikey": "JSMWNZYOWCIYJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h8H,2-7,9H2,1H3", "smiles": "CCCCCCC1=CCCC(=O)O1"}, {"compound_id": 2321638, "pref_name": "BRANEBRUTINIB", "inchikey": "VJPPLCNBDLZIFG-ZDUSSCGKSA-N", "inchi": "InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1", "smiles": "CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1"}, {"compound_id": 3437005, "pref_name": "1-ACETYL-5-(3,4,5-TRIMETHOXYPHENYL)-3-(4-MORPHOLINOPHENYL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "XFCGHIHDZXVMHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N3O5/c1-16(28)27-21(18-13-22(29-2)24(31-4)23(14-18)30-3)15-20(25-27)17-5-7-19(8-6-17)26-9-11-32-12-10-26/h5-8,13-14,21H,9-12,15H2,1-4H3", "smiles": "COc1cc(cc(OC)c1OC)C2CC(=NN2C(=O)C)c3ccc(cc3)N4CCOCC4"}, {"compound_id": 3452648, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-BUTYRAMIDOPROPANETHIOATE", "inchikey": "FTLQLFZUJQTFHE-DLBZAZTESA-N", "inchi": "InChI=1S/C22H27NO2S/c1-4-8-21(24)23-17(3)22(25)26-16(2)15-18-11-13-20(14-12-18)19-9-6-5-7-10-19/h5-7,9-14,16-17H,4,8,15H2,1-3H3,(H,23,24)/t16-,17+/m0/s1", "smiles": "CCCC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(cc1)c2ccccc2"}, {"compound_id": 3436635, "pref_name": "1-{5-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-3(P-AMINOPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL}ETHANONE", "inchikey": "KDEHRJBOQMCUNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17Cl2N3O2/c1-12(27)26-19(11-18(25-26)13-2-5-15(24)6-3-13)21-9-8-20(28-21)14-4-7-16(22)17(23)10-14/h2-10,19H,11,24H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2oc(cc2)c3ccc(Cl)c(Cl)c3)c4ccc(N)cc4"}, {"compound_id": 3242533, "pref_name": "PHENYL CYANOACETATE", "inchikey": "SEHASSDIPXUUSI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7NO2/c10-7-6-9(11)12-8-4-2-1-3-5-8/h1-5H,6H2", "smiles": "N#CCC(=O)OC=1C=CC=CC1"}, {"compound_id": 3262424, "pref_name": "RISTOMYCIN A", "inchikey": "SGAHMTIMAXYJKX-WDPGOHCNSA-N", "inchi": 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"Cc1c(cc2cc1Oc3cc(ccc3O)[C@H](C(=O)N[C@@H]4[C@@H](c5ccc6c(c5)Cc7c8c9c(c(c7O6)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)Oc1ccc(cc1C9)[C@H]([C@H]1CC[C@@H](c3cc(cc(c3-c3cc(ccc3O)[C@H](C(=O)N1)NC(=O)[C@@H]8NC(=O)[C@H]2NC4=O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)OC)O[C@@H]1C[C@H]([C@H]([C@@H](O1)C)O)N)O)N)O"}, {"compound_id": 3195250, "pref_name": "N-BENZOYL-DL-GLUTAMIC ACID", "inchikey": "LPJXPACOXRZCCP-VIFPVBQESA-N", "inchi": "InChI=1/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)", "smiles": "O=C(O)CCC(NC(=O)C=1C=CC=CC1)C(=O)O"}, {"compound_id": 3243244, "pref_name": "3-BUTYN-2-AMINE, 2-METHYL-", "inchikey": "VUGCBIWQHSRQBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N/c1-4-5(2,3)6/h1H,6H2,2-3H3", "smiles": "CC(C)(N)C#C"}, {"compound_id": 3447797, "pref_name": "(Z)-3-(2-((1S,4AR,5S,6R,8AR)-5,6,8A-TRIMETHYLOCTAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-5-YL)ETHYLIDENE)TETRAHYDROFURAN-2,5-DIYL DIACETATE", "inchikey": "PUYSRPOTFNSFGW-VKVNOSBOSA-N", "inchi": "InChI=1S/C24H36O6/c1-15-8-12-23(5)19(7-6-10-24(23)14-27-24)22(15,4)11-9-18-13-20(28-16(2)25)30-21(18)29-17(3)26/h9,15,19-21H,6-8,10-14H2,1-5H3/b18-9-/t15-,19-,20?,21?,22+,23-,24-/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)[C@H](CCC[C@@]23CO3)[C@@]1(C)C\\C=C/4\\CC(OC(=O)C)OC4OC(=O)C"}, {"compound_id": 3195114, "pref_name": "2-METHYLNONADECYL METHACRYLATE", "inchikey": "SMGFNKBXAUWIPP-UHFFFAOYSA-N", "inchi": "InChI=1/C24H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(4)21-26-24(25)22(2)3/h23H,2,5-21H2,1,3-4H3", "smiles": "O=C(OCC(C)CCCCCCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3237183, "pref_name": "PYRIDINE, 2,6-DIBROMO-", "inchikey": "FEYDZHNIIMENOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Br2N/c6-4-2-1-3-5(7)8-4/h1-3H", "smiles": "Brc1cccc(Br)n1"}, {"compound_id": 3213076, "pref_name": "(3,4-DICHLOROBENZYL)DODECYLDIMETHYLAMMONIUM CHLORIDE", "inchikey": "YWMSPYAVKFABPD-UHFFFAOYSA-M", "inchi": "InChI=1/C21H36Cl2N.ClH/c1-4-5-6-7-8-9-10-11-12-13-16-24(2,3)18-19-14-15-20(22)21(23)17-19;/h14-15,17H,4-13,16,18H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC1=CC=C(C=C1Cl)C[N+](C)(C)CCCCCCCCCCCC"}, {"compound_id": 3451469, "pref_name": "1-(5-(4-METHYLTHIOPHEN-2-YL)-4H-1,2,4-TRIAZOL-3-YL)CYCLOHEXANOL", "inchikey": "OCFNMGDEXLSNLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3OS/c1-9-7-10(18-8-9)11-14-12(16-15-11)13(17)5-3-2-4-6-13/h7-8,17H,2-6H2,1H3,(H,14,15,16)", "smiles": "Cc1csc(c1)c2nnc([nH]2)C3(O)CCCCC3"}, {"compound_id": 3198771, "pref_name": "3,4,5-TRIMETHYLPYRIDINE", "inchikey": "VCMUWBCBVPWJPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-6-4-9-5-7(2)8(6)3/h4-5H,1-3H3", "smiles": "Cc1cncc(C)c1C"}, {"compound_id": 3428792, "pref_name": "5-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BENZYL-1-PROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "CPVVUAHCXVDNNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N6O2/c1-2-16-34-25(26(28(35)36)24(31-34)17-19-8-4-3-5-9-19)18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)27-29-32-33-30-27/h3-15H,2,16-18H2,1H3,(H,35,36)(H,29,30,32,33)", "smiles": "CCCn1nc(Cc2ccccc2)c(C(=O)O)c1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3228530, "pref_name": "PROPOXYPROPANOL", "inchikey": "WFTFZCCPGNXIPK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O2/c1-3-5-8-6(7)4-2/h6-7H,3-5H2,1-2H3", "smiles": "OC(OCCC)CC"}, {"compound_id": 3260082, "pref_name": "1,2,3,4,6,7,9-HEPTACHLORODIBENZO-P-DIOXIN", "inchikey": "KTJJIBIRZGQFQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HCl7O2/c13-2-1-3(14)9-10(4(2)15)21-12-8(19)6(17)5(16)7(18)11(12)20-9/h1H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC2=C1Cl"}, {"compound_id": 3206014, "pref_name": "ISOTRIDECYL NONYL PHTHALATE", "inchikey": "ZDISDHALDFLPAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H50O4/c1-4-5-6-7-11-14-19-24-33-29(31)27-22-17-18-23-28(27)30(32)34-25-20-15-12-9-8-10-13-16-21-26(2)3/h17-18,22-23,26H,4-16,19-21,24-25H2,1-3H3", "smiles": "CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3201293, "pref_name": "GAMMA-GLUTAMYLORNITHINE", "inchikey": "FCQBDQYWNGUTPD-BQBZGAKWSA-N", "inchi": "InChI=1S/C10H19N3O5/c11-5-1-2-7(10(17)18)13-9(16)6(12)3-4-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1", "smiles": "NCCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O"}, {"compound_id": 3196544, "pref_name": "2,2'-((2,2',3,3',5,5',6,6'-OCTACHLORO(1,1'-BIPHENYL)-4,4'-DIYL)BIS(OXYETHANE-2,1-DIYLOXY))BISETHANOL", "inchikey": "JCAKQWYCRZDXTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18Cl8O6/c21-11-9(12(22)16(26)19(15(11)25)33-7-5-31-3-1-29)10-13(23)17(27)20(18(28)14(10)24)34-8-6-32-4-2-30/h29-30H,1-8H2", "smiles": "OCCOCCOc1c(Cl)c(Cl)c(c(Cl)c1Cl)c1c(Cl)c(Cl)c(OCCOCCO)c(Cl)c1Cl"}, {"compound_id": 2319173, "pref_name": "BARBEXACLONE", "inchikey": "MJCBWPMBFCUHBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3.C10H21N/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-9(11-2)8-10-6-4-3-5-7-10/h3-7H,2H2,1H3,(H2,13,14,15,16,17);9-11H,3-8H2,1-2H3", "smiles": "CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CNC(C)CC1CCCCC1"}, {"compound_id": 3222325, "pref_name": "PROPANE-1,2,3-TRIYL TRIS(CYCLOHEXANE-1,2-DICARBOXYLATE)", "inchikey": "IZWUWCWNWYLTHQ-UHFFFAOYSA-L", "inchi": "InChI=1/C27H38O12/c28-22(29)16-7-1-4-10-19(16)25(34)37-13-15(39-27(36)21-12-6-3-9-18(21)24(32)33)14-38-26(35)20-11-5-2-8-17(20)23(30)31/h15-21H,1-14H2,(H,28,29)(H,30,31)(H,32,33)/p-2", "smiles": "O=C([O-])C1CCCCC1C(=O)OCC(OC(=O)C2CCCCC2C(=O)[O-])COC(=O)C3CCCCC3C(=O)O"}, {"compound_id": 3259606, "pref_name": "TRIBUTYLPHOSPHINE", "inchikey": "TUQOTMZNTHZOKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27P/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3", "smiles": "CCCCP(CCCC)CCCC"}, {"compound_id": 3243438, "pref_name": "PENTAMETHYL-4,13-DIOXO-3,14-DIOXA-5,12-DIAZAHEXADECANEDIYL 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{"compound_id": 3456306, "pref_name": "N-(2-AMINO-2-OXOETHYL)-2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANAMIDE", "inchikey": "JFRQXCZPMGWTFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl2N3O4/c1-9(15(23)20-8-14(19)22)24-11-2-4-12(5-3-11)25-16-13(18)6-10(17)7-21-16/h2-7,9H,8H2,1H3,(H2,19,22)(H,20,23)", "smiles": "CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)NCC(=O)N"}, {"compound_id": 3251434, "pref_name": "N-(4-AMINO-3-NITROPHENYL)ACETAMIDE", "inchikey": "MGVDUDAXURKVCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O3/c1-5(12)10-6-2-3-7(9)8(4-6)11(13)14/h2-4H,9H2,1H3,(H,10,12)", "smiles": "CC(=O)Nc1cc(c(N)cc1)[N+](=O)[O-]"}, {"compound_id": 3228620, "pref_name": "SODIUM 1H-BENZOTRIAZOLIDE", "inchikey": "POCQWBKETUXWSC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4N3.Na/c1-2-4-6-5(3-1)7-9-8-6;/h1-4H;/q-1;+1", "smiles": "[Na+].N1=NC=2C=CC=CC2[N-]1"}, {"compound_id": 3199175, "pref_name": "(2E)-1,4-DICHLOROBUT-2-ENE", "inchikey": "FQDIANVAWVHZIR-OWOJBTEDSA-N", "inchi": "InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+", "smiles": "ClC/C=C/CCl"}, {"compound_id": 3197738, "pref_name": "N,N-DIETHYL-2-HYDROXY-2-PHENYLACETAMIDE", "inchikey": "UXLCWYBQDGCVQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11(14)10-8-6-5-7-9-10/h5-9,11,14H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)C(O)C1=CC=CC=C1"}, {"compound_id": 3433098, "pref_name": "1-(4-CHLOROPHENYL)-3-(3,4-DICHLOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "XPUCGDUSZRAVLO-KRXBUXKQSA-N", "inchi": "InChI=1S/C15H9Cl3O/c16-12-5-3-11(4-6-12)15(19)8-2-10-1-7-13(17)14(18)9-10/h1-9H/b8-2+", "smiles": "Clc1ccc(cc1)C(=O)\\C=C\\c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3212049, "pref_name": "3,6,10-TRIMETHYLUNDECAN-2-OL", "inchikey": "QGAYNYYCZIZJCS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30O/c1-11(2)7-6-8-12(3)9-10-13(4)14(5)15/h11-15H,6-10H2,1-5H3", "smiles": "OC(C)C(C)CCC(C)CCCC(C)C"}, {"compound_id": 3205338, "pref_name": "ETHANIMIDOYL CHLORIDE, 2,2,2-TRICHLORO-N-(PENTACHLOROPHENYL)-", "inchikey": "NHGXWCCMYRPQOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8Cl9N/c9-1-2(10)4(12)6(5(13)3(1)11)18-7(14)8(15,16)17", "smiles": "ClC(=Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3439575, "pref_name": "4-[3-(4-BROMOPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]-1-(4-FLUOROPHENYL)-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "WSPFYUTVJYXJQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H23BrFN3O2/c31-20-11-9-19(10-12-20)30-25(18-34(33-30)22-5-2-1-3-6-22)24-17-28(37)35(23-15-13-21(32)14-16-23)26-7-4-8-27(36)29(24)26/h1-3,5-6,9-16,18,24H,4,7-8,17H2", "smiles": "Fc1ccc(cc1)N2C(=O)CC(C3=C2CCCC3=O)c4cn(nc4c5ccc(Br)cc5)c6ccccc6"}, {"compound_id": 3454658, "pref_name": "RAC-4,4,4-TRIFLUORO-3-(3-METHYL-1H-INDOL-2-YL)BUTANOIC ACID", "inchikey": "XQEOPQWOXMEHEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F3NO2/c1-7-8-4-2-3-5-10(8)17-12(7)9(6-11(18)19)13(14,15)16/h2-5,9,17H,6H2,1H3,(H,18,19)", "smiles": "Cc1c([nH]c2ccccc12)C(CC(=O)O)C(F)(F)F"}, {"compound_id": 3429667, "pref_name": "DANSHENXINKUN A", "inchikey": "MHCXKYJBQMJPRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)20)10(2)8-19/h3-7,10,19,21H,8H2,1-2H3", "smiles": "CC(CO)C1=C(O)C(=O)c2c(ccc3c(C)cccc23)C1=O"}, {"compound_id": 3430157, "pref_name": "2-(2-(3-CHLORO-4-CYANOPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "JECVVWPKYOJQLW-DAFNUICNSA-N", "inchi": "InChI=1S/C21H19ClN4OS/c1-3-14-4-7-16(8-5-14)24-20(27)11-18-13-28-21(26(18)2)25-17-9-6-15(12-23)19(22)10-17/h4-10,13H,3,11H2,1-2H3,(H,24,27)/b25-21-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(C#N)c(Cl)c3)\\N2C)cc1"}, {"compound_id": 3260301, "pref_name": "[4-[2-(DIMETHYLAMINO)ETHOXY]-2-HYDROXYPHENYL] (4-METHYLPHENYL) KETONE HYDROCHLORIDE", "inchikey": "AMQCNBFKHKJOIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H21NO3.ClH/c1-13-4-6-14(7-5-13)18(21)16-9-8-15(12-17(16)20)22-11-10-19(2)3;/h4-9,12,20H,10-11H2,1-3H3;1H", "smiles": "Cl.O=C(C1=CC=C(C=C1)C)C2=CC=C(OCCN(C)C)C=C2O"}, {"compound_id": 3438023, "pref_name": "6-OXO-4-M-TOLYL-2-(4-(TRIFLUOROMETHOXY)BENZYLTHIO)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "BMHKEIMSVYGILH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F3N3O2S/c1-12-3-2-4-14(9-12)17-16(10-24)18(27)26-19(25-17)29-11-13-5-7-15(8-6-13)28-20(21,22)23/h2-9H,11H2,1H3,(H,25,26,27)", "smiles": "Cc1cccc(c1)C2=C(C#N)C(=O)NC(=N2)SCc3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3456439, "pref_name": "1,1,1-TRIFLUORO-3-(P-TOLYLTHIO)PROPAN-2-ONE", "inchikey": "DXUAYHVZAGHKSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9F3OS/c1-7-2-4-8(5-3-7)15-6-9(14)10(11,12)13/h2-5H,6H2,1H3", "smiles": "Cc1ccc(SCC(=O)C(F)(F)F)cc1"}, {"compound_id": 3215445, "pref_name": "4-(4H-1,2,4-TRIAZOL-4-YL)MORPHOLINE", "inchikey": "IHQOUXBCYBOOKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N4O/c1-3-11-4-2-9(1)10-5-7-8-6-10/h5-6H,1-4H2", "smiles": "C1CN(CCO1)n1cnnc1"}, {"compound_id": 3256800, "pref_name": "METHYL TERT-BUTYL ETHER", "inchikey": "BZLVMXJERCGZMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3", "smiles": "COC(C)(C)C"}, {"compound_id": 3258126, "pref_name": "1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 6-BROMO-2-METHYL-", "inchikey": "YOQFUJMBLJZBNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8BrNO2/c1-15-12(16)8-4-2-3-7-10(14)6-5-9(11(7)8)13(15)17/h2-6H,1H3", "smiles": "Cn1c(=O)c2cccc3c2c(ccc3Br)c1=O"}, {"compound_id": 3236435, "pref_name": "(Z)-2-AMINO-A-(METHOXYIMINO)THIAZOL-4-ACETIC ACID", "inchikey": "NLARCUDOUOQRPB-WTKPLQERSA-N", "inchi": "InChI=1/C6H7N3O3S/c1-12-9-4(5(10)11)3-2-13-6(7)8-3/h2H,1H3,(H2,7,8)(H,10,11)", "smiles": "O=C(O)C(=NOC)C=1N=C(SC1)N"}, {"compound_id": 3198590, "pref_name": "UREA, (3-METHYLPHENYL)-", "inchikey": "UVQVMNIYFXZXCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)", "smiles": "Cc1cccc(NC(=O)N)c1"}, {"compound_id": 3221507, "pref_name": "2,4-DIETHYLPHENOL", "inchikey": "LMLAXOBGXCTWBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-3-8-5-6-10(11)9(4-2)7-8/h5-7,11H,3-4H2,1-2H3", "smiles": "CCc1cc(CC)c(O)cc1"}, {"compound_id": 3246295, "pref_name": "DERPANICATE", "inchikey": "MEFAKOINNJLWFO-MAZIBIHTSA-N", "inchi": "InChI=1S/C46H54N8O12S2/c1-45(2,29-63-41(59)31-9-5-15-47-25-31)37(65-43(61)33-11-7-17-49-27-33)39(57)53-19-13-35(55)51-21-23-67-68-24-22-52-36(56)14-20-54-40(58)38(66-44(62)34-12-8-18-50-28-34)46(3,4)30-64-42(60)32-10-6-16-48-26-32/h5-12,15-18,25-28,37-38H,13-14,19-24,29-30H2,1-4H3,(H,51,55)(H,52,56)(H,53,57)(H,54,58)/t37-,38+", "smiles": "CC(C)(COC(=O)c1cccnc1)[C@@H](OC(=O)c2cccnc2)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](OC(=O)c3cccnc3)C(C)(C)COC(=O)c4cccnc4"}, {"compound_id": 3448308, "pref_name": "2-(3-(2,2-DICHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)-5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "JFKOHBSBKRLWOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16Cl2N2O2/c1-16(2)11(8-12(17)18)13(16)15-20-19-14(22-15)9-4-6-10(21-3)7-5-9/h4-8,11,13H,1-3H3", "smiles": "COc1ccc(cc1)c2oc(nn2)C3C(C=C(Cl)Cl)C3(C)C"}, {"compound_id": 3246505, "pref_name": "1,6,10-DODECATRIEN-3-OL, 3,7,11-TRIMETHYL-, 3-ACETATE", "inchikey": "PRNJXUQTUSFYLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3", "smiles": "CC(C)=CCCC(C)=C/CC[C@](C)(OC(C)=O)C=C"}, {"compound_id": 3198645, "pref_name": "N'-METHYL-2-PYRIDONE-5-CARBOXAMIDE", "inchikey": "JLQSXXWTCJPCBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)", "smiles": "CN1C=C(C=CC1=O)C(N)=O"}, {"compound_id": 3448765, "pref_name": "2-(4-CHLOROPHENOXY)-4-(2,6-DICHLOROPHENYL)THIAZOLE", "inchikey": "YXUNUIZVIMKCBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl3NOS/c16-9-4-6-10(7-5-9)20-15-19-13(8-21-15)14-11(17)2-1-3-12(14)18/h1-8H", "smiles": "Clc1ccc(Oc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3225028, "pref_name": "[ISOPROPYLIDENEDICYCLOHEXANE-4,1-DIYL]BIS(TERT-BUTYL) PEROXIDE", "inchikey": "RHZOVXIYEDAUDL-UHFFFAOYSA-N", "inchi": "InChI=1/C23H44O4/c1-21(2,3)26-24-19-13-9-17(10-14-19)23(7,8)18-11-15-20(16-12-18)25-27-22(4,5)6/h17-20H,9-16H2,1-8H3", "smiles": "O(OC(C)(C)C)C1CCC(CC1)C(C)(C)C2CCC(OOC(C)(C)C)CC2"}, {"compound_id": 3196009, "pref_name": "4-OCTYLDIPHENYLAMINE", "inchikey": "DMLLDZGHGNLZNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N/c1-2-3-4-5-6-8-11-18-14-16-20(17-15-18)21-19-12-9-7-10-13-19/h7,9-10,12-17,21H,2-6,8,11H2,1H3", "smiles": "CCCCCCCCc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3205540, "pref_name": "1-NITROSO-5-(PYRIDIN-3-YL)PYRROLIDIN-2-OL", "inchikey": "OPIMKKJZZFWGRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3O2/c13-9-4-3-8(12(9)11-14)7-2-1-5-10-6-7/h1-2,5-6,8-9,13H,3-4H2", "smiles": "c1cc(cnc1)C1CCC(N1N=O)O"}, {"compound_id": 3444667, "pref_name": "3-[(4-ACETYLANILINO)METHYLIDENE]-8-METHYL-2H-PYRIDO[1,2-A]PYRIMIDINE-2,4-DIONE", "inchikey": "PBEZAWVCESMZTR-XNTDXEJSSA-N", "inchi": "InChI=1S/C18H15N3O3/c1-11-7-8-21-16(9-11)20-17(23)15(18(21)24)10-19-14-5-3-13(4-6-14)12(2)22/h3-10,19H,1-2H3/b15-10+", "smiles": "CC(=O)c1ccc(N\\C=C\\2/C(=O)N=C3C=C(C)C=CN3C2=O)cc1"}, {"compound_id": 3197270, "pref_name": "DISODIUM 5-[[4'-[[2,4-DIHYDROXY-3-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "BNANBFLJWROFPW-UHFFFAOYSA-L", "inchi": "InChI=1/C31H22N6O8S.2Na/c38-27-15-11-23(17-25(27)31(41)42)35-32-20-5-1-18(2-6-20)19-3-7-21(8-4-19)33-36-26-14-16-28(39)29(30(26)40)37-34-22-9-12-24(13-10-22)46(43,44)45;;/h1-17,38-40H,(H,41,42)(H,43,44,45);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC4=CC=C(O)C(N=NC5=CC=C(C=C5)S(=O)(=O)[O-])=C4O)C=C3)=CC=C1O"}, {"compound_id": 3220275, "pref_name": "7-ACETAMIDO-3-HYDROXYNAPHTHALENE-1-SULPHONIC ACID", "inchikey": "FQVOHUNTVPFJNU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11NO5S/c1-7(14)13-9-3-2-8-4-10(15)6-12(11(8)5-9)19(16,17)18/h2-6,15H,1H3,(H,13,14)(H,16,17,18)", "smiles": "O=C(NC1=CC=C2C=C(O)C=C(C2=C1)S(=O)(=O)O)C"}, {"compound_id": 2324128, "pref_name": "LERSIVIRINE", "inchikey": "MCPUZZJBAHRIPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3", "smiles": "CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1"}, {"compound_id": 3210970, "pref_name": "DECANOIC ACID, 1,2-ETHANEDIYLBIS(OXY-2,1-ETHANEDIYL) ESTER", "inchikey": "KCNIYOMOUYURBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50O6/c1-3-5-7-9-11-13-15-17-25(27)31-23-21-29-19-20-30-22-24-32-26(28)18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCC"}, {"compound_id": 3209369, "pref_name": "DISODIUM [[4-[(4-AMINO-7-SULPHONATO-1-NAPHTHYL)AZO]PHENYL]AMINO]OXOACETATE", "inchikey": "HFACPUGPODJWNB-UHFFFAOYSA-L", "inchi": "InChI=1/C18H14N4O6S.2Na/c19-15-7-8-16(14-9-12(29(26,27)28)5-6-13(14)15)22-21-11-3-1-10(2-4-11)20-17(23)18(24)25;;/h1-9H,19H2,(H,20,23)(H,24,25)(H,26,27,28);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C(=O)NC1=CC=C(N=NC2=CC=C(N)C=3C=CC(=CC23)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3234047, "pref_name": "2-(METHYLAMINO)NAPHTHALENESULPHONIC ACID", "inchikey": "JIACETSUYANHGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO3S/c1-12-10-7-6-8-4-2-3-5-9(8)11(10)16(13,14)15/h2-7,12H,1H3,(H,13,14,15)", "smiles": "CNc1ccc2ccccc2c1S(=O)(=O)O"}, {"compound_id": 3195169, "pref_name": "CYCLANILIDE", "inchikey": "GLWWLNJJJCTFMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)", "smiles": "OC(=O)C1(CC1)C(=O)Nc1ccc(Cl)cc1Cl"}, {"compound_id": 3435162, "pref_name": "N4,N5-DIALLYL-3-(PHENYLSULFONYLMETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "YZHWWTQISPZXLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O5S/c1-3-10-19-17(22)15-14(21-26-16(15)18(23)20-11-4-2)12-27(24,25)13-8-6-5-7-9-13/h3-9H,1-2,10-12H2,(H,19,22)(H,20,23)", "smiles": "C=CCNC(=O)c1onc(CS(=O)(=O)c2ccccc2)c1C(=O)NCC=C"}, {"compound_id": 2124622, "pref_name": "METHICILLIN SODIUM", "inchikey": "NRZPASQBOYNGHR-HWROMZCQSA-M", "inchi": "InChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-1/t11-,12+,15-;;/m1../s1", "smiles": "COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]"}, {"compound_id": 3196582, "pref_name": "4-((4-ISOPROPOXYPHENYL)SULFONYL)PHENOL", "inchikey": "ZTILAOCGFRDHBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O4S/c1-11(2)19-13-5-9-15(10-6-13)20(17,18)14-7-3-12(16)4-8-14/h3-11,16H,1-2H3", "smiles": "CC(C)Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1"}, {"compound_id": 3214402, "pref_name": "DODECYL \u00df-D-GLUCOPYRANOSIDE", "inchikey": "PYIDGJJWBIBVIA-UYTYNIKBSA-N", "inchi": "InChI=1/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3", "smiles": "CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3243930, "pref_name": "ISOPROPYL 2-(2,4,5-TRICHLOROPHENOXY)PROPIONATE", "inchikey": "HVUJPGRBJNSQCB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13Cl3O3/c1-6(2)17-12(16)7(3)18-11-5-9(14)8(13)4-10(11)15/h4-7H,1-3H3", "smiles": "O=C(OC(C)C)C(OC1=CC(Cl)=C(Cl)C=C1Cl)C"}, {"compound_id": 3432670, "pref_name": "ETHYL 4-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)BUTANOATE", "inchikey": "IVJITFLZWWSRAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O4S2/c1-5-26-15(24)7-6-8-28-17-21-12-10-13(11(20)9-14(12)29-17)23-18(25)27-16(22-23)19(2,3)4/h9-10H,5-8H2,1-4H3", "smiles": "CCOC(=O)CCCSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1"}, {"compound_id": 3250189, "pref_name": "1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXO-1-(PHENYLAMINO)NICOTINONITRILE", "inchikey": "KVWONRVEOSFECU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11N3O2/c1-9-7-12(17)16(13(18)11(9)8-14)15-10-5-3-2-4-6-10/h2-7,15,17H,1H3", "smiles": "N#CC=1C(=O)N(NC=2C=CC=CC2)C(O)=CC1C"}, {"compound_id": 3197993, "pref_name": "4,4'-(1-METHYLOCTYLIDENE)BISPHENOL", "inchikey": "KBWOAGGPYKQCAO-UHFFFAOYSA-N", "inchi": "InChI=1/C21H28O2/c1-3-4-5-6-7-16-21(2,17-8-12-19(22)13-9-17)18-10-14-20(23)15-11-18/h8-15,22-23H,3-7,16H2,1-2H3", "smiles": "OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)(C)CCCCCCC"}, {"compound_id": 3457656, "pref_name": "5-(4-CHLOROPHENYL)-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "FLWCDEFNIWRSTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN4S/c16-11-6-4-10(5-7-11)14-9-13(19-20(14)15(17)21)12-3-1-2-8-18-12/h1-8,14H,9H2,(H2,17,21)", "smiles": "NC(=S)N1N=C(CC1c2ccc(Cl)cc2)c3ccccn3"}, {"compound_id": 3123056, "pref_name": "TREAMID", "inchikey": "RIHNPJLBFJQNRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N6O2/c22-14(20-6-4-12-16-8-9-17-12)2-1-3-15(23)21-7-5-13-18-10-11-19-13/h8-11H,1-7H2,(H,16,17)(H,18,19)(H,20,22)(H,21,23)", "smiles": "O=C(CCCC(=O)NCCc1ncc[nH]1)NCCc1ncc[nH]1"}, {"compound_id": 3208087, "pref_name": "P-HYDROXYFLUNARIZINE", "inchikey": "BORXUYRMIOAMIE-OWOJBTEDSA-N", "inchi": "InChI=1S/C26H26F2N2O/c27-23-9-5-21(6-10-23)26(22-7-11-24(28)12-8-22)30-18-16-29(17-19-30)15-1-2-20-3-13-25(31)14-4-20/h1-14,26,31H,15-19H2/b2-1+", "smiles": "C(=Cc1ccc(cc1)O)/CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F"}, {"compound_id": 3440279, "pref_name": "2-{2-[5-(5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YLSULFANYLMETHYL)-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YLSULFANYLMETHYL]PHENYL}-3-METHOXYACRYLIC ACID METHYL ESTER", "inchikey": "GWQFBVPYBJEXMC-HZHRSRAPSA-N", "inchi": "InChI=1S/C28H27N7O3S2/c1-18-14-19(2)35-26(29-18)30-27(33-35)39-17-24-31-32-28(34(24)21-11-6-5-7-12-21)40-16-20-10-8-9-13-22(20)23(15-37-3)25(36)38-4/h5-15H,16-17H2,1-4H3/b23-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)n2c5ccccc5"}, {"compound_id": 3243455, "pref_name": "8,9,10-TRINORBORNAN-2-ONE", "inchikey": "KPMKEVXVVHNIEY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2", "smiles": "O=C1CC2CCC1C2"}, {"compound_id": 3224954, "pref_name": "N2,9-DIACETYLGUANINE", "inchikey": "GILZZWCROUGLIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N5O3/c1-4(15)11-9-12-7-6(8(17)13-9)10-3-14(7)5(2)16/h3H,1-2H3,(H2,11,12,13,15,17)", "smiles": "CC(=O)Nc1nc(=O)c2c([nH]1)n(cn2)C(=O)C"}, {"compound_id": 3246318, "pref_name": "SODIUM 5-AMINO-8-(PHENYLAZO)NAPHTHALENE-2-SULPHONATE", "inchikey": "LFNJXGCSRNTIPM-UHFFFAOYSA-M", "inchi": "InChI=1/C16H13N3O3S.Na/c17-15-8-9-16(19-18-11-4-2-1-3-5-11)14-10-12(23(20,21)22)6-7-13(14)15;/h1-10H,17H2,(H,20,21,22);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=2C(N)=CC=C(N=NC=3C=CC=CC3)C2C1"}, {"compound_id": 3254067, "pref_name": "3'5'-ANHYDRO THYMIDINE", "inchikey": "OAWLMYIJZBBZTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(16-8)4-15-6/h3,6-8H,2,4H2,1H3,(H,11,13,14)", "smiles": "Cc1cn(C2CC3OCC3O2)c(=O)[nH]c1=O"}, {"compound_id": 3218956, "pref_name": "ETHANOL, 2-(PENTABROMOPHENOXY)-", "inchikey": "ZANXWPPILUXIGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Br5O2/c9-3-4(10)6(12)8(15-2-1-14)7(13)5(3)11/h14H,1-2H2", "smiles": "OCCOc1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3452169, "pref_name": "2-AMINO-6-[4-(2-OXO-2H-CHROMEN-4-YLAMINO)-PHENYL]-4-PHENYL-NICOTINONITRILE", "inchikey": "SFPVEPMXZZOBLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18N4O2/c28-16-22-21(17-6-2-1-3-7-17)14-23(31-27(22)29)18-10-12-19(13-11-18)30-24-15-26(32)33-25-9-5-4-8-20(24)25/h1-15,30H,(H2,29,31)", "smiles": "Nc1nc(cc(c2ccccc2)c1C#N)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3435032, "pref_name": "(+/-)-1,3-DIBENZOYL-1-METHYL-2-NITRO-3-(TETRAHYDRO-3-FURYLMETHYL)GUANIDINE ", "inchikey": "PGWCRVNUVRHIGA-QURGRASLSA-N", "inchi": "InChI=1S/C21H22N4O5/c1-23(19(26)17-8-4-2-5-9-17)21(22-25(28)29)24(14-16-12-13-30-15-16)20(27)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3/b22-21+", "smiles": "CN(C(=O)c1ccccc1)\\C(=N/[N+](=O)[O-])\\N(CC2CCOC2)C(=O)c3ccccc3"}, {"compound_id": 3192941, "pref_name": "NOROPHTHALMIC ACID", "inchikey": "RPVCUZZJCXVVDW-WDSKDSINSA-N", "inchi": "InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1", "smiles": "C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O"}, {"compound_id": 3449561, "pref_name": "1-(3,4-DICHLOROPHENYL)-3-(5-CHLOROBENZIMIDAZOL-2-YL)ACYLUREA", "inchikey": "RUDJFTBVINZTPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl3N4O2/c16-7-1-4-11-12(5-7)21-13(20-11)14(23)22-15(24)19-8-2-3-9(17)10(18)6-8/h1-6H,(H,20,21)(H2,19,22,23,24)", "smiles": "Clc1ccc2[nH]c(nc2c1)C(=O)NC(=O)Nc3ccc(Cl)c(Cl)c3"}, {"compound_id": 3198220, "pref_name": "N,N-DIMETHYL-4-(2-NITRO-1-PROPENYL)-M-TOLUIDINE", "inchikey": "JVMSKGOQBHOVAB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O2/c1-9-7-12(13(3)4)6-5-11(9)8-10(2)14(15)16/h5-8H,1-4H3", "smiles": "O=[N+]([O-])C(=CC1=CC=C(C=C1C)N(C)C)C"}, {"compound_id": 3434376, "pref_name": "N-(1-(4-(TERT-BUTYL)PHENYL)-2-HYDROXYETHYL)-4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "RAVIQIRWFFWWLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN3O2/c1-6-14-16(20)17(23(5)22-14)18(25)21-15(11-24)12-7-9-13(10-8-12)19(2,3)4/h7-10,15,24H,6,11H2,1-5H3,(H,21,25)", "smiles": "CCc1nn(C)c(C(=O)NC(CO)c2ccc(cc2)C(C)(C)C)c1Cl"}, {"compound_id": 3451563, "pref_name": "5-(2-METHOXYETHYL)BENZENE-1,2,3-TRIOL", "inchikey": "HLFKICCDIMPQOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O4/c1-13-3-2-6-4-7(10)9(12)8(11)5-6/h4-5,10-12H,2-3H2,1H3", "smiles": "COCCc1cc(O)c(O)c(O)c1"}, {"compound_id": 3209446, "pref_name": "ALLYLPRODINE", "inchikey": "KGYFOSCXVAXULR-SJLPKXTDSA-N", "inchi": "InChI=1S/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3/t16-,18-/m1/s1", "smiles": "C=CC[C@@H]1CN(C)CC[C@@]1(OC(=O)CC)c1ccccc1"}, {"compound_id": 3203526, "pref_name": "17ALPHA-ETHINYLESTRADIOL", "inchikey": "BFPYWIDHMRZLRN-SLHNCBLASA-N", "inchi": "InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C"}, {"compound_id": 3222687, "pref_name": "AMMONIUM 2,4-DIAMINO-5-[(2-HYDROXY-5-NITROPHENYL)AZO]BENZENESULPHONATE", "inchikey": "FIUJPXQKUDIKOG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11N5O6S.H3N/c13-7-4-8(14)12(24(21,22)23)5-9(7)15-16-10-3-6(17(19)20)1-2-11(10)18;/h1-5,18H,13-14H2,(H,21,22,23);1H3", "smiles": "[NH4+].Oc2ccc(cc2N=Nc1cc(c(N)cc1N)S([O-])(=O)=O)[N+]([O-])=O"}, {"compound_id": 3255214, "pref_name": "N,N'-METHANETETRAYLDI-O-TOLUIDINE", "inchikey": "JCNCSCMYYGONLU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N2/c1-12-7-3-5-9-14(12)16-11-17-15-10-6-4-8-13(15)2/h3-10H,1-2H3", "smiles": "C(=NC=1C=CC=CC1C)=NC=2C=CC=CC2C"}, {"compound_id": 3455453, "pref_name": "N-(2-BROMOPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "QPEMMTPTJBRCDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12BrF3N2O3/c1-8-12(14(16,17)18)19-23-13(8)22-7-11(21)20(2)10-6-4-3-5-9(10)15/h3-6H,7H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2ccccc2Br"}, {"compound_id": 3194912, "pref_name": "1,3-PROPANEDIOL, 2-(2-IODOETHYL)-, DIACETATE", "inchikey": "BBRUXHDMYDKKTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15IO4/c1-7(11)13-5-9(3-4-10)6-14-8(2)12/h9H,3-6H2,1-2H3", "smiles": "CC(=O)OCC(CCI)COC(C)=O"}, {"compound_id": 3225922, "pref_name": "ALFADOLONE", "inchikey": "XWYBFXIUISNTQG-UHFFFAOYSA-N", "inchi": "InChI=1/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3", "smiles": "CC12CCC(O)CC1CCC3C4CCC(C(=O)CO)C4(C)CC(=O)C23"}, {"compound_id": 3215251, "pref_name": "HYDROCARBONS, C12 AND C14, OLEFIN-RICH", "inchikey": "KUYWKHKXFXRJAP-MRYWSNOQSA-N", "inchi": "InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h3-6,9-12H,7-8H2,1-2H3/b5-3+,6-4+,11-9+,12-10+", "smiles": "CC=CCC=CC=CCC=CC"}, {"compound_id": 3458773, "pref_name": "3-(ETHOXYIMINO)-3-(4-ETHOXYPHENYL)PROPANALO-ETHYL OXIME", "inchikey": "LBRXOVAKYDFHBM-LRXYHQOISA-N", "inchi": "InChI=1S/C15H22N2O3/c1-4-18-14-9-7-13(8-10-14)15(17-20-6-3)11-12-16-19-5-2/h7-10,12H,4-6,11H2,1-3H3/b16-12+,17-15-", "smiles": "CCO\\N=C\\C\\C(=N\\OCC)\\c1ccc(OCC)cc1"}, {"compound_id": 3250300, "pref_name": "3-AMINO-4-HYDROXYPHENYLARSONIC ACID", "inchikey": "UAKCHCFOPKOOLI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8AsNO4/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3,9H,8H2,(H2,10,11,12)", "smiles": "Nc1cc(ccc1O)[As](=O)(O)O"}, {"compound_id": 3258574, "pref_name": "2-(1,3,3-TRIMETHYLBUTYL)ALLYL ALCOHOL", "inchikey": "XSBHPGJXCJMNNT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-8(9(2)7-11)6-10(3,4)5/h8,11H,2,6-7H2,1,3-5H3", "smiles": "OCC(=C)C(C)CC(C)(C)C"}, {"compound_id": 3231827, "pref_name": "(2S,3S,4S,5R)-6-[2-(3,4-DIHYDROXYPHENYL)-4-OXOCHROMEN-3-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "DQGGXJWEMYGIRL-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O11/c22-10-6-5-8(7-11(10)23)17-18(13(24)9-3-1-2-4-12(9)30-17)31-21-16(27)14(25)15(26)19(32-21)20(28)29/h1-7,14-16,19,21-23,25-27H,(H,28,29)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1ccc2c(c1)c(=O)c(c(c1ccc(c(c1)O)O)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3219100, "pref_name": "2-CYCLOHEXYL-6-ISOBUTYL-P-CRESOL", "inchikey": "RJDIASVKQBMHBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O/c1-12(2)9-15-10-13(3)11-16(17(15)18)14-7-5-4-6-8-14/h10-12,14,18H,4-9H2,1-3H3", "smiles": "CC(C)Cc1cc(C)cc(C2CCCCC2)c1O"}, {"compound_id": 3437160, "pref_name": "2-PHENYL-3-(5-P-TOLYL-1,3,4-OXADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "QWEYXFYUDZKHIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16N4O2/c1-15-11-13-17(14-12-15)21-25-26-23(29-21)27-20(16-7-3-2-4-8-16)24-19-10-6-5-9-18(19)22(27)28/h2-14H,1H3", "smiles": "Cc1ccc(cc1)c2oc(nn2)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3218566, "pref_name": "HAEMANTHAMINE", "inchikey": "YGPRSGKVLATIHT-HSHDSVGOSA-N", "smiles": "CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O"}, {"compound_id": 2124991, "pref_name": "PIPERAZINE CITRATE", "inchikey": "JDDHUROHDHPVIO-UHFFFAOYSA-N", "inchi": "InChI=1S/2C6H8O7.3C4H10N2/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2", "smiles": "C1CNCCN1.C1CNCCN1.C1CNCCN1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3254299, "pref_name": "1-METHYL-4-(1-METHYLETHYLIDENE)CYCLOHEXYL PROPIONATE", "inchikey": "AAGPAPGSTAMBHM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-5-12(14)15-13(4)8-6-11(7-9-13)10(2)3/h5-9H2,1-4H3", "smiles": "O=C(OC1(C)CCC(=C(C)C)CC1)CC"}, {"compound_id": 2318977, "pref_name": "MK-0812", "inchikey": "UNVWTBOGMHPKJM-CWKRKGSWSA-N", "inchi": "InChI=1S/C24H36F3N3O2/c1-16(2)23(7-4-19(11-23)29-21-6-9-32-14-22(21)31-3)15-30-8-5-20-17(13-30)10-18(12-28-20)24(25,26)27/h10,12,16,19,21-22,29H,4-9,11,13-15H2,1-3H3/t19-,21+,22-,23-/m1/s1", "smiles": "CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](CN2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1"}, {"compound_id": 3199124, "pref_name": "CLOZAPINE,-N-OXIDE", "inchikey": "YWSTWDVPYHSYLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN4O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)23(18)24/h2-7,12,24H,8-11H2,1H3", "smiles": "CN1CCN(CC1)C1=C2C=CC=CC2=NC2=C(C=C(Cl)C=C2)N1O"}, {"compound_id": 3430724, "pref_name": "7-(4-((4-CHLOROPHENYL)(PHENYL)METHYL)PIPERAZIN-1-YL)-1-(4-FLUOROPHENYL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "JEGHIODKJOMECZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H26ClFN4O5/c34-23-8-6-22(7-9-23)31(21-4-2-1-3-5-21)37-16-14-36(15-17-37)29-19-28-26(18-30(29)39(43)44)32(40)27(33(41)42)20-38(28)25-12-10-24(35)11-13-25/h1-13,18-20,31H,14-17H2,(H,41,42)", "smiles": "OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCN(CC4)C(c5ccccc5)c6ccc(Cl)cc6)c(cc3C1=O)[N+](=O)[O-]"}, {"compound_id": 3261172, "pref_name": "[D-ASP3,MSER7]MC\u2010LR", "inchikey": "HBXZQNYNISTYMB-PRSKPVKISA-N", "inchi": "InChI=1S/C48H74N10O13/c1-26(2)21-35-44(65)57-36(47(69)70)24-39(60)53-33(15-12-20-51-48(49)50)43(64)54-32(17-16-27(3)22-28(4)38(71-8)23-31-13-10-9-11-14-31)29(5)41(62)55-34(46(67)68)18-19-40(61)58(7)37(25-59)45(66)52-30(6)42(63)56-35/h9-11,13-14,16-17,22,26,28-30,32-38,59H,12,15,18-21,23-25H2,1-8H3,(H,52,66)(H,53,60)(H,54,64)(H,55,62)(H,56,63)(H,57,65)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,27-22+/t28-,29-,30+,32-,33-,34+,35-,36+,37-,38-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)CC(C)C)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3225219, "pref_name": "HC YELLOW 4", "inchikey": "PNENOUKIPPERMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2", "smiles": "OCCNc1c(OCCO)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3196550, "pref_name": "BENZENESULFONIC ACID, 4-AMINO-5-METHOXY-2-METHYL-", "inchikey": "JBAVAJIXZVRJHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO4S/c1-5-3-6(9)7(13-2)4-8(5)14(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)", "smiles": "COc1cc(c(C)cc1N)S(=O)(=O)O"}, {"compound_id": 3215344, "pref_name": "2-(4-CHLOROPHENYL)-3-OXOVALERONITRILE", "inchikey": "NKRGJBDEEGULAN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10ClNO/c1-2-11(14)10(7-13)8-3-5-9(12)6-4-8/h3-6,10H,2H2,1H3", "smiles": "N#CC(C1=CC=C(Cl)C=C1)C(=O)CC"}, {"compound_id": 2127239, "pref_name": "LOPERAMIDE", "inchikey": "RDOIQAHITMMDAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3", "smiles": "CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3222934, "pref_name": "ETHANE, 1,1,1-TRICHLORO-2-FLUORO-", "inchikey": "ZXUJWPHOPHHZLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl3F/c3-2(4,5)1-6/h1H2", "smiles": "FCC(Cl)(Cl)Cl"}, {"compound_id": 3240073, "pref_name": "2-HYDROXYETHYLHYDRAZINE", "inchikey": "GBHCABUWWQUMAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2", "smiles": "NNCCO"}, {"compound_id": 3208640, "pref_name": "ETHYL 2,3,4,5-TETRACHLOROTETRAHYDRO-2-FUROATE", "inchikey": "VZCGXLVTQVOWKB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8Cl4O3/c1-2-13-6(12)7(11)4(9)3(8)5(10)14-7/h3-5H,2H2,1H3", "smiles": "O=C(OCC)C1(Cl)OC(Cl)C(Cl)C1Cl"}, {"compound_id": 3208112, "pref_name": "3,7-DIMETHYLOCT-7-ENAL", "inchikey": "KQZAHMIZMBERJX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h8,10H,1,4-7H2,2-3H3", "smiles": "O=CCC(C)CCCC(=C)C"}, {"compound_id": 3241398, "pref_name": "COPPER ACETYLACETONATE", "inchikey": "QYJPSWYYEKYVEJ-OHSCNOFNSA-L", "inchi": "InChI=1S/2C5H8O2.Cu/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b4-3+;4-3-;", "smiles": "CC(=O)C=C(C)O[Cu]OC(C)=CC(C)=O"}, {"compound_id": 3230275, "pref_name": "3-METHYL-2-NITROPHENOL", "inchikey": "QIORDSKCCHRSSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3", "smiles": "Cc1cccc(O)c1[N+](=O)[O-]"}, {"compound_id": 3122895, "pref_name": "IOXITALAMIC ACID", "inchikey": "OLAOYPRJVHUHCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)", "smiles": "CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I"}, {"compound_id": 3198623, "pref_name": "4-BENZOYL-3-METHYL-1-PHENYLPYRAZOL-5-ONE", "inchikey": "KJTRXVXWSSPHRV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,18H,1H3", "smiles": "O=C(C=1C=CC=CC1)C=2C(=O)N(NC2C)C=3C=CC=CC3"}, {"compound_id": 3444812, "pref_name": "5-(((4-BROMOBENZYL)(3-MORPHOLINOPROPYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "WIKSFFGAGVJEJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29BrN2O3/c1-27-22-8-5-19(15-21(22)26)17-25(16-18-3-6-20(23)7-4-18)10-2-9-24-11-13-28-14-12-24/h3-8,15,26H,2,9-14,16-17H2,1H3", "smiles": "COc1ccc(CN(CCCN2CCOCC2)Cc3ccc(Br)cc3)cc1O"}, {"compound_id": 3221565, "pref_name": "2-[2-(DIMETHYLAMINO)ETHYL]-2,3-DIHYDRO-1H-INDEN-1-ONE", "inchikey": "XJKFCKOAHVBKLL-UHFFFAOYSA-N", "smiles": "CN(C)CCC1Cc2ccccc2C1=O"}, {"compound_id": 3240981, "pref_name": "2,4,5-TRICHLOROBENZOIC ACID", "inchikey": "PTFNNDHASFGWFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)", "smiles": "OC(=O)c1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3436435, "pref_name": "1,4-BIS[5-(N,N-DIETHYLCARBAMOYL)-THIO-4-CYCLOHEXYL-1,2,4-TRIAZOL-3-YL]-BUTANE", "inchikey": "LACGANHJWQTSTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H50N8O2S2/c1-5-35(6-2)29(39)41-27-33-31-25(37(27)23-17-11-9-12-18-23)21-15-16-22-26-32-34-28(42-30(40)36(7-3)8-4)38(26)24-19-13-10-14-20-24/h23-24H,5-22H2,1-4H3", "smiles": "CCN(CC)C(=O)Sc1nnc(CCCCc2nnc(SC(=O)N(CC)CC)n2C3CCCCC3)n1C4CCCCC4"}, {"compound_id": 3460071, "pref_name": "RAC-2-BENZO[1,3]DIOXOL-5-YL-METHYL-4-[2-(3,4-DIMETHOXY-PHENYL)-ETHYLAMINO]-BUTYRIC ACID METHYL ESTER", "inchikey": "YHQYHKJFIGIULU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO6/c1-25-18-6-4-15(11-20(18)26-2)8-9-23-13-17(22(24)27-3)10-16-5-7-19-21(12-16)29-14-28-19/h4-7,11-12,17,23H,8-10,13-14H2,1-3H3", "smiles": "COC(=O)C(CNCCc1ccc(OC)c(OC)c1)Cc2ccc3OCOc3c2"}, {"compound_id": 3444841, "pref_name": "2-(4-(2,3-BIS(4-METHOXYPHENYL)-3-OXOPROP-1-ENYL)PHENOXY)-N-OCTYLACETAMIDE", "inchikey": "WJBIZYQRAXPLLL-UQRQXUALSA-N", "inchi": "InChI=1S/C33H39NO5/c1-4-5-6-7-8-9-22-34-32(35)24-39-30-16-10-25(11-17-30)23-31(26-12-18-28(37-2)19-13-26)33(36)27-14-20-29(38-3)21-15-27/h10-21,23H,4-9,22,24H2,1-3H3,(H,34,35)/b31-23+", "smiles": "CCCCCCCCNC(=O)COc1ccc(\\C=C(\\C(=O)c2ccc(OC)cc2)/c3ccc(OC)cc3)cc1"}, {"compound_id": 3237502, "pref_name": "N-(2,6-DIMETHYLPHENYL)HYDROXYLAMINE", "inchikey": "YFVSZHCWKQTSGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-6-4-3-5-7(2)8(6)9-10/h3-5,9-10H,1-2H3", "smiles": "Cc1cccc(C)c1NO"}, {"compound_id": 3214019, "pref_name": "2-BROMO-6\u00df-FLUORO-21-HYDROXYPREGNA-1,4,9(11),16-TETRAENE-3,20-DIONE 21-ACETATE", "inchikey": "XKZWOGXOACFWQZ-CKCVXRQJSA-N", "inchi": "InChI=1/C23H24BrFO4/c1-12(26)29-11-21(28)16-5-4-14-13-8-19(25)17-9-20(27)18(24)10-23(17,3)15(13)6-7-22(14,16)2/h5-6,9-10,13-14,19H,4,7-8,11H2,1-3H3", "smiles": "O=C1C=C2C(F)CC3C(=CCC4(C(=CCC34)C(=O)COC(=O)C)C)C2(C=C1Br)C"}, {"compound_id": 3453432, "pref_name": "N-PROPYLCINNAMAMIDE", "inchikey": "BHKSMXCCTNJRDN-CMDGGOBGSA-N", "inchi": "InChI=1S/C12H15NO/c1-2-10-13-12(14)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,13,14)/b9-8+", "smiles": "CCCNC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3443531, "pref_name": "2-HYDROXY-3-METHYLBENZOIC ACID METHYL ESTER", "inchikey": "SUHLUMKZPUMAFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5,10H,1-2H3", "smiles": "COC(=O)c1cccc(C)c1O"}, {"compound_id": 3217617, "pref_name": "N-(2-HYDROXYETHYL)-3,5,5-TRIMETHYLHEXANAMIDE", "inchikey": "JECPTUXNSPVAST-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23NO2/c1-9(8-11(2,3)4)7-10(14)12-5-6-13/h9,13H,5-8H2,1-4H3,(H,12,14)", "smiles": "CC(CC(=O)NCCO)CC(C)(C)C"}, {"compound_id": 3431579, "pref_name": "OXADIARGYL", "inchikey": "IQWMUTFHGXREBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl2N3O3/c1-14(2,3)12-18-19(13(20)22-12)10-7-11(21-5-4-17)9(16)6-8(10)15/h6-7H,5H2,1-3H3", "smiles": "CC(C)(C)C1=NN(C(=O)O1)c2cc(OCC#N)c(Cl)cc2Cl"}, {"compound_id": 3213368, "pref_name": "DIETHYLENETRIAMINE", "inchikey": "RPNUMPOLZDHAAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2", "smiles": "NCCNCCN"}, {"compound_id": 3457498, "pref_name": "5,7-DIHYDROXY-3,6-DIMETHOXY-2-(4-METHOXYPHENYL)CHROMAN-4-ONE", "inchikey": "IOJDFBLITNGTRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,16,18-20H,1-3H3", "smiles": "COC1C(Oc2cc(O)c(OC)c(O)c2C1=O)c3ccc(OC)cc3"}, {"compound_id": 3443381, "pref_name": "3-(3-AMINO-4-(BENZO[D]THIAZOL-2-YL)-5-(PHENYLAMINO)THIOPHENE-2-CARBONYL)-2H-CHROMEN-2-ONE", "inchikey": "ZDVSREHBENEPRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H17N3O3S2/c28-22-21(26-30-18-11-5-7-13-20(18)34-26)25(29-16-9-2-1-3-10-16)35-24(22)23(31)17-14-15-8-4-6-12-19(15)33-27(17)32/h1-14,29H,28H2", "smiles": "Nc1c(sc(Nc2ccccc2)c1c3nc4ccccc4s3)C(=O)C5=Cc6ccccc6OC5=O"}, {"compound_id": 3249209, "pref_name": "4,4'-(VINYLENEBIS((3-SULPHO-4,1-PHENYLENE)IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO))BIS(5-HYDROXY-6-((1-SULPHO-2-NAPHTHYL)AZO)NAPHTHALENE-2,7-DISULPHONIC) ACID", "inchikey": "OWSIQCLPCGXETQ-SKBPJZKVSA-N", "inchi": "InChI=1S/C60H40Cl2N14O23S8/c61-55-67-57(71-59(69-55)65-41-25-33(101(79,80)81)20-30-22-43(100)49(51(77)47(30)41)75-73-39-18-14-27-6-1-3-8-35(27)53(39)106(94,95)96)63-32-16-12-29(45(24-32)104(88,89)90)13-17-37-38(10-5-11-44(37)103(85,86)87)64-58-68-56(62)70-60(72-58)66-42-26-34(102(82,83)84)21-31-23-46(105(91,92)93)50(52(78)48(31)42)76-74-40-19-15-28-7-2-4-9-36(28)54(40)107(97,98)99/h1-26,77-78,100H,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H2,63,65,67,69,71)(H2,64,66,68,70,72)/b17-13+,75-73+,76-74+", "smiles": "OC1=C(N=NC2=C(C3=CC=CC=C3C=C2)S(O)(=O)=O)C(=CC2=CC(=CC(NC3=NC(Cl)=NC(NC4=CC(=C(C=CC5=C(NC6=NC(NC7=C8C(O)=C(N=NC9=C(C%10=CC=CC=C%10C=C9)S(O)(=O)=O)C(=CC8=CC(=C7)S(O)(=O)=O)S(O)(=O)=O)=NC(Cl)=N6)C=CC=C5S(O)(=O)=O)C=C4)S(O)(=O)=O)=N3)=C12)S(O)(=O)=O)S("}, {"compound_id": 3220119, "pref_name": "N-[5-(DIETHYLAMINO)-2-[(2,4-DINITROPHENYL)AZO]PHENYL]ACETAMIDE", "inchikey": "WCUXAQAVBINHFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N6O5/c1-4-22(5-2)13-6-8-15(17(10-13)19-12(3)25)20-21-16-9-7-14(23(26)27)11-18(16)24(28)29/h6-11H,4-5H2,1-3H3,(H,19,25)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CC)CC)C"}, {"compound_id": 3254073, "pref_name": "N-(3-NITROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "JELNBKZALJBEFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N2O7P/c20-17(18-13-6-3-7-14(10-13)19(21)22)15-8-11-4-1-2-5-12(11)9-16(15)26-27(23,24)25/h1-10H,(H,18,20)(H2,23,24,25)", "smiles": "OP(=O)(O)Oc1c(cc2ccccc2c1)C(=O)Nc1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3251169, "pref_name": "5,7-DIHYDRO-2-METHYLTHIENO[3,4-D]PYRIMIDINE", "inchikey": "XSUYIZJJKIKWFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3", "smiles": "Cc1nc2c(CSC2)cn1"}, {"compound_id": 3203443, "pref_name": "UREA, (1-METHYLETHYL)-", "inchikey": "LZMATGARSSLFMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7)", "smiles": "CC(C)NC(=O)N"}, {"compound_id": 3259135, "pref_name": "SCHEMBL7750160", "inchikey": "DVGIHSLYADPMSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23F3N2S/c1-24(2)12-6-3-7-13-25-16-8-4-5-9-18(16)26-19-11-10-15(14-17(19)25)20(21,22)23/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3", "smiles": "CN(C)CCCCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F"}, {"compound_id": 3445029, "pref_name": "5-(((4-BROMOBENZYL)(4-METHOXYPHENYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "XWTFLVKOBSKLKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22BrNO3/c1-26-20-10-8-19(9-11-20)24(14-16-3-6-18(23)7-4-16)15-17-5-12-22(27-2)21(25)13-17/h3-13,25H,14-15H2,1-2H3", "smiles": "COc1ccc(cc1)N(Cc2ccc(Br)cc2)Cc3ccc(OC)c(O)c3"}, {"compound_id": 3436491, "pref_name": "N'-(3-((DIMETHYLAMINO)METHYL)-2-ETHOXYBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "FZJPPSDLOUFDNY-NDENLUEZSA-N", "inchi": "InChI=1S/C18H22N4O2/c1-4-24-17-15(6-5-7-16(17)13-22(2)3)12-20-21-18(23)14-8-10-19-11-9-14/h5-12H,4,13H2,1-3H3,(H,21,23)/b20-12-", "smiles": "CCOc1c(CN(C)C)cccc1\\C=N/NC(=O)c2ccncc2"}, {"compound_id": 3429460, "pref_name": "5,10,15,20-TETRA[4-(4'-GALACTOSYLPIPERAZINYL)PHENYL]PORPHYRIN ", "inchikey": "PDTWGBFBXBIIHA-HGWBJWPRSA-N", "inchi": "InChI=1S/C108H142N12O44/c121-41-65(129)97(161-105-93(149)81(137)77(133)69(45-125)157-105)85(141)89(145)101(153)117-33-25-113(26-34-117)53-9-1-49(2-10-53)73-57-17-19-59(109-57)74(50-3-11-54(12-4-50)114-27-35-118(36-28-114)102(154)90(146)86(142)98(66(130)42-122)162-106-94(150)82(138)78(134)70(46-126)158-106)61-21-23-63(111-61)76(52-7-15-56(16-8-52)116-31-39-120(40-32-116)104(156)92(148)88(144)100(68(132)44-124)164-108-96(152)84(140)80(136)72(48-128)160-108)64-24-22-62(112-64)75(60-20-18-58(73)110-60)51-5-13-55(14-6-51)115-29-37-119(38-30-115)103(155)91(147)87(143)99(67(131)43-123)163-107-95(151)83(139)79(135)71(47-127)159-107/h1-24,65-72,77-100,105-109,112,121-152H,25-48H2/b73-57-,73-58-,74-59-,74-61-,75-60-,75-62-,76-63-,76-64-/t65-,66-,67-,68-,69-,70-,71-,72-,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,105+,106+,107+,108+/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(=O)N2CCN(CC2)c3ccc(cc3)c4c5C=Cc(n5)c(c6ccc(cc6)N7CCN(CC7)C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)CO)c9ccc([nH]9)c(c%10ccc(cc%10)N%11CCN(CC%11)C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12O)[C@H](O)CO)c%13ccc(n%13)c(c%14C=Cc4[nH]%14)c%15ccc(cc%15)N%16CCN(CC%16)C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]%17O[C@H](CO)[C@H](O)[C@H](O)[C@H]%17O)[C@H](O)CO"}, {"compound_id": 3247055, "pref_name": "6BETA-HYDROXY-17BETA-ETHINYLESTRADIOL", "inchikey": "QAPYNJHRINFWAG-YQPXSLGVSA-N", "inchi": "InChI=1S/C21H26O3/c1-4-21(24)10-8-18-19(2)12-17(23)15-11-13(22)5-6-14(15)16(19)7-9-20(18,21)3/h1,5-6,11,16-18,22-24H,7-10,12H2,2-3H3/t16-,17-,18+,19-,20+,21+/m1/s1", "smiles": "C#C[C@@]1(CC[C@H]2[C@]3(C)C[C@H](c4cc(ccc4[C@H]3CC[C@]12C)O)O)O"}, {"compound_id": 3454739, "pref_name": "1-(3-CHLORO-1-METHYL-1H-PYRAZOL-5-YL)ETHANONE", "inchikey": "DCVUDFVRRCRHDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2O/c1-4(10)5-3-6(7)8-9(5)2/h3H,1-2H3", "smiles": "CC(=O)c1cc(Cl)nn1C"}, {"compound_id": 3247599, "pref_name": "5-ALLYL-10,11-DIHYDRO-5H-DIBENZO(A,D)CYCLOHEPTEN-5-OL", "inchikey": "NRNAOONGDDGGHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O/c1-2-13-18(19)16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)18/h2-10,19H,1,11-13H2", "smiles": "OC1(CC=C)c2c(CCc3c1cccc3)cccc2"}, {"compound_id": 3433782, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL SEC-BUTYL OXALATE", "inchikey": "GKQKLGXBPUASER-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15BrClF3N2O4/c1-3-10(2)30-18(28)17(27)29-9-26-15(11-4-6-12(21)7-5-11)13(8-25)14(20)16(26)19(22,23)24/h4-7,10H,3,9H2,1-2H3", "smiles": "CCC(C)OC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3455544, "pref_name": "PYRENOCINE J", "inchikey": "GBPMVIAHTDJTEZ-ZETCQYMHSA-N", "inchi": "InChI=1S/C11H14O4/c1-3-7-4-10-8(6-14-7)9(13-2)5-11(12)15-10/h5,7H,3-4,6H2,1-2H3/t7-/m0/s1", "smiles": "CC[C@H]1CC2=C(CO1)C(=CC(=O)O2)OC"}, {"compound_id": 3198946, "pref_name": "DILAURYL TARTRATE", "inchikey": "XDQOYCJMMFRBQS-CLJLJLNGSA-N", "inchi": "InChI=1S/C28H54O6/c1-3-5-7-9-11-13-15-17-19-21-23-33-27(31)25(29)26(30)28(32)34-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26-/m1/s1", "smiles": "CCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCC"}, {"compound_id": 2128345, "pref_name": "TALAROZOLE", "inchikey": "SNFYYXUGUBUECJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)", "smiles": "CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1"}, {"compound_id": 3208950, "pref_name": "PROPYLENE GLYCOL, ALLYL ETHER", "inchikey": "BQKZEKVKJUIRGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-3-4-8-6(2)5-7/h3,6-7H,1,4-5H2,2H3", "smiles": "CC(CO)OCC=C"}, {"compound_id": 3453770, "pref_name": "2-(ISOBUTYLTHIO)THIAZOL-4-YL METHANESULFONATE", "inchikey": "VUKQRTDWIZJXSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO3S3/c1-6(2)4-13-8-9-7(5-14-8)12-15(3,10)11/h5-6H,4H2,1-3H3", "smiles": "CC(C)CSc1nc(OS(=O)(=O)C)cs1"}, {"compound_id": 3460761, "pref_name": "2-(2-(4-BENZOYLPIPERAZIN-1-YL)-4-PHENYLTHIAZOL-5-YL)-3-(4-CHLOROPHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "YVGYAEBDHYPGQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H26ClN5O2S/c35-25-15-17-26(18-16-25)40-31(36-28-14-8-7-13-27(28)33(40)42)30-29(23-9-3-1-4-10-23)37-34(43-30)39-21-19-38(20-22-39)32(41)24-11-5-2-6-12-24/h1-18H,19-22H2", "smiles": "Clc1ccc(cc1)N2C(=O)c3ccccc3N=C2c4sc(nc4c5ccccc5)N6CCN(CC6)C(=O)c7ccccc7"}, {"compound_id": 3428471, "pref_name": "5-(2-(DIETHYLAMINO)ETHYLAMINO)-8-HYDROXY-1-METHYL-6H-IMIDAZO[4,5,1-DE]ACRIDIN-6-ONE ", "inchikey": "CAHBHXJBZIGLGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O2/c1-4-24(5-2)11-10-22-16-7-8-17-20-19(16)21(27)15-12-14(26)6-9-18(15)25(20)13(3)23-17/h6-9,12,22,26H,4-5,10-11H2,1-3H3", "smiles": "CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4C(=O)c1c23"}, {"compound_id": 3238546, "pref_name": "2-(1,1'-BIPHENYL)-4-YL-5-(1-NAPHTHYL)-1,3,4-OXADIAZOLE", "inchikey": "OOGWPGBDXYDANB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2O/c1-2-7-17(8-3-1)18-13-15-20(16-14-18)23-25-26-24(27-23)22-12-6-10-19-9-4-5-11-21(19)22/h1-16H", "smiles": "o1c(nnc1c1c2ccccc2ccc1)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3201544, "pref_name": "SPIRO[CYCLOHEXANE-1,2'-[1,3]DIOXOLO[4,5-F]BENZOTHIAZOLE], 6'-METHYL-", "inchikey": "TYNPXUCEDICLGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO2S/c1-9-15-10-7-11-12(8-13(10)18-9)17-14(16-11)5-3-2-4-6-14/h7-8H,2-6H2,1H3", "smiles": "Cc1nc2c(s1)cc1OC3(CCCCC3)Oc1c2"}, {"compound_id": 2322118, "pref_name": "AMBUTONIUM", "inchikey": "KFZMXOLSYABOSE-UHFFFAOYSA-O", "inchi": "InChI=1S/C20H26N2O/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3,(H-,21,23)/p+1", "smiles": "CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3246332, "pref_name": "COUMERMYCIN A1", "inchikey": "WTIJXIZOODAMJT-DHFGXMAYSA-N", "inchi": "InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1", "smiles": "Cc1ccc([nH]1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)Oc3ccc4c(c(c(=O)oc4c3C)NC(=O)c5c[nH]c(c5C)C(=O)Nc6c(c7ccc(c(c7oc6=O)C)O[C@H]8[C@@H]([C@@H]([C@H](C(O8)(C)C)OC)OC(=O)c9ccc([nH]9)C)O)O)O)O"}, {"compound_id": 3207710, "pref_name": "DISODIUM 3-[[4-[(7-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-1-NAPHTHYL]AZO]SALICYLATE", "inchikey": "QENJECLVTWIZIG-UHFFFAOYSA-L", "inchi": "InChI=1/C27H19N5O7S.2Na/c28-15-9-8-14-12-23(40(37,38)39)24(26(34)19(14)13-15)32-30-21-11-10-20(16-4-1-2-5-17(16)21)29-31-22-7-3-6-18(25(22)33)27(35)36;;/h1-13,33-34H,28H2,(H,35,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C=1C=CC=C(N=NC2=CC=C(N=NC=3C(O)=C4C=C(N)C=CC4=CC3S(=O)(=O)[O-])C=5C=CC=CC25)C1O"}, {"compound_id": 3260001, "pref_name": "2-(1,1-DIMETHYLETHYL)-4-(1-METHYL-1-PHENYLETHYL)PHENOL", "inchikey": "UYHCLPYFSWPVDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O/c1-18(2,3)16-13-15(11-12-17(16)20)19(4,5)14-9-7-6-8-10-14/h6-13,20H,1-5H3", "smiles": "CC(C)(C)c1c(O)ccc(c1)C(C)(C)c1ccccc1"}, {"compound_id": 3442661, "pref_name": "(E)-1-(4-HYDROXYBENZOFURAN-5-YL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "YTJQYEBILMWVDI-XVNBXDOJSA-N", "inchi": "InChI=1S/C17H12O4/c18-12-4-1-11(2-5-12)3-7-15(19)13-6-8-16-14(17(13)20)9-10-21-16/h1-10,18,20H/b7-3+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2ccc3occc3c2O)cc1"}, {"compound_id": 3237250, "pref_name": "MALEYLACETOACETIC ACID", "inchikey": "GACSIVHAIFQKTC-UPHRSURJSA-N", "inchi": "InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1-", "smiles": "OC(=O)CC(=O)CC(=O)C=C/C(O)=O"}, {"compound_id": 3251642, "pref_name": "2-(4,5-DIBROMO-3,6-DIHYDROXY-2,7-DINITROXANTHEN-9-YL)-BENZOIC ACID, DISODIUM SALT", "inchikey": "GYYTYUGGVBYJHE-UHFFFAOYSA-L", "inchi": "InChI=1/C20H8Br2N2O9.2Na/c21-14-16(25)11(23(29)30)5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(24(31)32)17(26)15(22)19(10)33-18(9)14;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2", "smiles": "[Na]OC(=O)c1ccccc1C2=C3C=C(C(=O)C(=C3Oc4c(Br)c(O[Na])c(cc24)N(=O)=O)Br)N(=O)=O"}, {"compound_id": 2125005, "pref_name": "PODOFILOX", "inchikey": "YJGVMLPVUAXIQN-XVVDYKMHSA-N", "inchi": "InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1", "smiles": "COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC"}, {"compound_id": 3444882, "pref_name": "3-ETHYL-5-[3'-(4H-4-OXO-1-BENZOPYRAN-2-YL)BENZYLIDENE]-2,4-THIAZOLIDINEDIONE", "inchikey": "BTDGHIJPMHTBDT-YBFXNURJSA-N", "inchi": "InChI=1S/C21H15NO4S/c1-2-22-20(24)19(27-21(22)25)11-13-6-5-7-14(10-13)18-12-16(23)15-8-3-4-9-17(15)26-18/h3-12H,2H2,1H3/b19-11+", "smiles": "CCN1C(=O)S\\C(=C\\c2cccc(c2)C3=CC(=O)c4ccccc4O3)\\C1=O"}, {"compound_id": 3256030, "pref_name": "DITETRADECYL SULPHIDE", "inchikey": "OCTONCPZMJYQLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3", "smiles": "CCCCCCCCCCCCCCSCCCCCCCCCCCCCC"}, {"compound_id": 3451982, "pref_name": "DIMETHYL(2-FURYL)-N-(2-METHOXYPHENYL)AMINOMETHYLPHOSPHONATE", "inchikey": "XTHSGXOXKGREIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18NO5P/c1-17-12-8-5-4-7-11(12)15-14(13-9-6-10-20-13)21(16,18-2)19-3/h4-10,14-15H,1-3H3", "smiles": "COc1ccccc1NC(c2occc2)P(=O)(OC)OC"}, {"compound_id": 3234602, "pref_name": "4-TRIDECYL HYDROGEN 2-DODEC-1-ENYLSUCCINATE", "inchikey": "GLFSIVIXYLULGR-UHFFFAOYSA-N", "inchi": "InChI=1/C29H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-28(30)26-27(29(31)32)24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27H,3-21,23,25-26H2,1-2H3,(H,31,32)", "smiles": "O=C(OCCCCCCCCCCCCC)CC(C=CCCCCCCCCCC)C(=O)O"}, {"compound_id": 3230457, "pref_name": "DIMETHYL METHOXYMALONATE", "inchikey": "ORXJMBXYSGGCHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O5/c1-9-4(5(7)10-2)6(8)11-3/h4H,1-3H3", "smiles": "COC(C(=O)OC)C(=O)OC"}, {"compound_id": 3241794, "pref_name": "2-(4-AMINOPHENOXY)ETHANOL", "inchikey": "SRCAKTIYISIAIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6,9H2", "smiles": "Nc1ccc(OCCO)cc1"}, {"compound_id": 3256692, "pref_name": "3,5-DICHLORO-1,2-DINITROBENZENE", "inchikey": "OBRJNJHIDOWUTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl2N2O4/c7-3-1-4(8)6(10(13)14)5(2-3)9(11)12/h1-2H", "smiles": "[O-][N+](=O)c1c(c(Cl)cc(Cl)c1)[N+](=O)[O-]"}, {"compound_id": 3194745, "pref_name": "ACETAMIDE, N-(2-CHLOROETHYL)-", "inchikey": "HSKNJSHFPPHTAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8ClNO/c1-4(7)6-3-2-5/h2-3H2,1H3,(H,6,7)", "smiles": "CC(=O)NCCCl"}, {"compound_id": 3432638, "pref_name": "SID92764202 ", "inchikey": "KWHWFTSHDPJOTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7N3O2/c15-10-7-5-6-3-1-2-4-8(6)12-9(7)13-11(16)14-10/h1-5H,(H2,12,13,14,15,16)", "smiles": "O=C1NC(=O)c2cc3ccccc3nc2N1"}, {"compound_id": 3225511, "pref_name": "PERIODIC ACID", "inchikey": "TWLXDPFBEPBAQB-UHFFFAOYSA-N", "inchi": "InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)", "smiles": "O[I](O)(O)(O)(O)=O"}, {"compound_id": 3236277, "pref_name": "1,1'-DITHIOBIS[N-PHENYLFORMAMIDINE]", "inchikey": "CZKMHYBROYUFDV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N4S2/c15-13(17-11-7-3-1-4-8-11)19-20-14(16)18-12-9-5-2-6-10-12/h1-10H,(H2,15,17)(H2,16,18)", "smiles": "N=C(SSC(=N)NC=1C=CC=CC1)NC=2C=CC=CC2"}, {"compound_id": 2124361, "pref_name": "IPODATE CALCIUM", "inchikey": "HVZGHKKROPCBDE-HZIJXFFPSA-L", "inchi": "InChI=1S/2C12H13I3N2O2.Ca/c2*1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h2*5-6H,3-4H2,1-2H3,(H,18,19);/q;;+2/p-2/b2*16-6+;", "smiles": "CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Ca+2]"}, {"compound_id": 3447158, "pref_name": "RS-TRANS-4-CHLORO-N-(4-CHLOROBENZYL)-N-PROPYLPENT-2-ENAMIDE ", "inchikey": "JQAUEGBGUFKVOY-RUDMXATFSA-N", "inchi": "InChI=1S/C15H19Cl2NO/c1-3-10-18(15(19)9-4-12(2)16)11-13-5-7-14(17)8-6-13/h4-9,12H,3,10-11H2,1-2H3/b9-4+", "smiles": "CCCN(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3232911, "pref_name": "2,3,4,5,6-PENTABROMOETHYLBENZENE", "inchikey": "FIAXCDIQXHJNIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3", "smiles": "CCc1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3222137, "pref_name": "PHOSPHINE, TRIS(4-METHYLPHENYL)-", "inchikey": "WXAZIUYTQHYBFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21P/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15H,1-3H3", "smiles": "CC1=CC=C(C=C1)P(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C"}, {"compound_id": 3221615, "pref_name": "2,6-DIAMINO-8-PURINOL", "inchikey": "LREVGBUCKQNOFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N6O/c6-2-1-3(10-4(7)9-2)11-5(12)8-1/h(H6,6,7,8,9,10,11,12)", "smiles": "Nc1nc(N)c2[nH]c(=O)[nH]c2n1"}, {"compound_id": 3209581, "pref_name": "METHYL 2-[(3-PHENYL-2-PROPEN-1-YLIDENE)AMINO]BENZOATE", "inchikey": "OOJFPYZBLJTFST-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO2/c1-20-17(19)15-11-5-6-12-16(15)18-13-7-10-14-8-3-2-4-9-14/h2-13H,1H3", "smiles": "COC(=O)c1ccccc1N=CC=Cc2ccccc2"}, {"compound_id": 3237278, "pref_name": "STIBOSAMINE", "inchikey": "NLPWTTIYIIOESZ-UHFFFAOYSA-L", "inchi": "InChI=1S/C6H6N.2H2O.O.Sb/c7-6-4-2-1-3-5-6;;;;/h2-5H,7H2;2*1H2;;/q;;;;+2/p-2", "smiles": "CCNCC.Nc1ccc(cc1)[Sb](O)(O)=O"}, {"compound_id": 3434071, "pref_name": "WILFOSIDE K1N", "inchikey": "WXYGKQHQSYONAN-MRNPWORGSA-N", "inchi": "InChI=1S/C58H86O19/c1-31-50(61)39(65-8)26-47(69-31)75-52-33(3)71-49(28-41(52)67-10)77-53-34(4)72-48(29-42(53)68-11)76-51-32(2)70-46(27-40(51)66-9)73-38-20-21-54(6)37(25-38)19-22-57(63)43(54)30-44(74-45(60)18-17-36-15-13-12-14-16-36)55(7)56(62,35(5)59)23-24-58(55,57)64/h12-19,31-34,38-44,46-53,61-64H,20-30H2,1-11H3/b18-17+/t31-,32+,33+,34-,38-,39+,40-,41-,42-,43+,44+,46-,47-,48-,49-,50-,51+,52+,53+,54-,55+,56-,57-,58+/m0/s1", "smiles": "CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](C)O[C@H](C[C@@H]3OC)O[C@@H]4[C@@H](C)O[C@H](C[C@@H]4OC)O[C@H]5CC[C@]6(C)[C@H]7C[C@@H](OC(=O)\\C=C\\c8ccccc8)[C@]9(C)[C@](O)(CC[C@]9(O)[C@]7(O)CC=C6C5)C(=O)C)O[C@@H](C)[C@@H]1O"}, {"compound_id": 3261623, "pref_name": "ETHYL 2-(P-TERT-BUTYLPHENOXY)TETRADECANOATE", "inchikey": "UGKIYNOAGXCLFG-UHFFFAOYSA-N", "inchi": "InChI=1/C26H44O3/c1-6-8-9-10-11-12-13-14-15-16-17-24(25(27)28-7-2)29-23-20-18-22(19-21-23)26(3,4)5/h18-21,24H,6-17H2,1-5H3", "smiles": "O=C(OCC)C(OC1=CC=C(C=C1)C(C)(C)C)CCCCCCCCCCCC"}, {"compound_id": 3230670, "pref_name": "3,4-DIHYDRO-2H-PYRAN-2-CARBALDEHYDE", "inchikey": "NPWYTMFWRRIFLK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O2/c7-5-6-3-1-2-4-8-6/h2,4-6H,1,3H2", "smiles": "O=CC1OC=CCC1"}, {"compound_id": 3243619, "pref_name": "2-(AMINOTHIOXOMETHYL)DITHIOCARBAZIC ACID, COMPOUND WITH TRIETHYLAMINE (1:1)", "inchikey": "WGXQCZBJLRYCHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5N3S3/c3-1(6)4-5-2(7)8/h(H3,3,4,6)(H2,5,7,8)", "smiles": "CCN(CC)CC.NC(=S)NNC(S)=S;[K+].NC(=S)NNC([S-])=S"}, {"compound_id": 3194858, "pref_name": "L-LYSINE HYDROCHLORIDE", "inchikey": "BVHLGVCQOALMSV-JEDNCBNOSA-N", "inchi": "InChI=1/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H", "smiles": "Cl.NCCCC[C@H](N)C(=O)O"}, {"compound_id": 3222797, "pref_name": "15-ACETOXYSCIRPENDIOL", "inchikey": "JEEMXIZVKNXKNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O5/c1-10-4-5-18(9-22-11(2)19)12(8-10)23-15-13(20)14(21)16(18,3)17(15)6-7-17/h8,12-15,20-21H,4-7,9H2,1-3H3", "smiles": "CC1=CC2C(CC1)(C3(C(C(C(C34CC4)O2)O)O)C)COC(=O)C"}, {"compound_id": 3450425, "pref_name": "6-CHLORO-2-(PHENOXYMETHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "ADLAZIUDCGTTHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClNO3/c16-10-6-7-13-12(8-10)15(18)20-14(17-13)9-19-11-4-2-1-3-5-11/h1-8H,9H2", "smiles": "Clc1ccc2N=C(COc3ccccc3)OC(=O)c2c1"}, {"compound_id": 3216177, "pref_name": "1-AMINO-5-CHLORO-4-HYDROXYANTHRAQUINONE", "inchikey": "QAZNDGDSNIGKLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClNO3/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,17H,16H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(c(Cl)ccc1)C2=O"}, {"compound_id": 3455831, "pref_name": "2-(2-CHLOROPHENOXY)-1-(2,2-DIMETHYL-5-(PHENYLAMINO)-1,3,4-THIADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "MTGJOSRHLAQCOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O2S/c1-18(2)22(16(23)12-24-15-11-7-6-10-14(15)19)21-17(25-18)20-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,20,21)", "smiles": "CC1(C)SC(=NN1C(=O)COc2ccccc2Cl)Nc3ccccc3"}, {"compound_id": 3193115, "pref_name": "2-ETHOXYETHYL ACETATE", "inchikey": "SVONRAPFKPVNKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3", "smiles": "CCOCCOC(C)=O"}, {"compound_id": 3228732, "pref_name": "NIFURALDEZONE", "inchikey": "AJSKOLZKIUMPPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N4O5/c8-6(12)7(13)10-9-3-4-1-2-5(16-4)11(14)15/h1-3H,(H2,8,12)(H,10,13)/b9-3+", "smiles": "NC(=O)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]"}, {"compound_id": 3262087, "pref_name": "ACETALDEHYDE, [1-ETHYL-1,3-DIHYDRO-3,3-DIMETHYL-5-(PHENYLSULFONYL)-2H-INDOL-2-YLIDENE]-", "inchikey": "LJIRAJMFCLSDGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO3S/c1-4-21-18-11-10-16(25(23,24)15-8-6-5-7-9-15)14-17(18)20(2,3)19(21)12-13-22/h5-14H,4H2,1-3H3/b19-12-", "smiles": "CCN1c2c(cc(cc2)S(=O)(=O)c2ccccc2)C(C)(C)/C/1=C/C=O"}, {"compound_id": 3426631, "pref_name": "5-[1-(3,4,5-TRIMETHOXYPHENYL)VINYL]-2-METHOXYPHENOL ", "inchikey": "JFZDWXGLUXEEAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O5/c1-19-14-6-5-11(8-13(14)18)7-12-9-15(20-2)17(22-4)16(10-12)21-3/h5-6,8-10,18H,7H2,1-4H3", "smiles": "COc1ccc(Cc2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3215128, "pref_name": "CALDIAMIDE PARENT", "inchikey": "RZESKRXOCXWCFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)", "smiles": "CNC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)NC)CC(O)=O)CC(O)=O"}, {"compound_id": 3260217, "pref_name": "BIS(DODECYLTHIO)DIMETHYLSTANNANE", "inchikey": "STFIYNYAZIBJNK-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H26S.2CH3.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;;;/h2*13H,2-12H2,1H3;2*1H3;/q;;;;+2/p-2/rC26H56S2Sn/c1-5-7-9-11-13-15-17-19-21-23-25-27-29(3,4)28-26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3", "smiles": "S(CCCCCCCCCCCC)[Sn](SCCCCCCCCCCCC)(C)C"}, {"compound_id": 3245520, "pref_name": "UNDECYLENAMIDOPROPYL", "inchikey": "HKDLNTKNLJPAIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3", "smiles": "CN(C)c1ccc(cc1)C1CC2(C)C(CCC2(O)C(C)=O)C2CCC3=CC(=O)CCC3=C12"}, {"compound_id": 3224669, "pref_name": "NITRAMISOLE", "inchikey": "RFAYUIIWPKWNKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O2S/c15-14(16)9-3-1-2-8(6-9)10-7-13-4-5-17-11(13)12-10/h1-3,6,10H,4-5,7H2", "smiles": "[O-][N+](=O)c1cccc(c1)C2CN3CCSC3=N2"}, {"compound_id": 3438949, "pref_name": "3-(2,4-THIAZOLIDINEDIONE-5-ACETYLOXYIMINO)-OLEAN-12-EN-28-OICACID", "inchikey": "OOLSLFDWEBYNOT-YJPNTLHFSA-N", "inchi": "InChI=1S/C35H50N2O6S/c1-30(2)14-16-35(28(40)41)17-15-33(6)20(21(35)19-30)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-34(24,33)7)37-43-26(38)18-22-27(39)36-29(42)44-22/h8,21-24H,9-19H2,1-7H3,(H,40,41)(H,36,39,42)/b37-25+/t21-,22?,23-,24+,32-,33+,34+,35-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC\\C(=N/OC(=O)CC6SC(=O)NC6=O)\\C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3235094, "pref_name": "(Z)-HENICOS-9-EN-11-ONE", "inchikey": "KIIMLDAHZVVLHQ-ZPHPHTNESA-N", "inchi": "InChI=1/C21H40O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3", "smiles": "O=C(C=CCCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3198201, "pref_name": "NAPHTHALENE-2,7-DISULPHONIC ACID, COMPOUND WITH 4-(DIETHYLAMINO)-A-[4-(DIETHYLAMINO)PHENYL]BENZENEMETHANOL (1:1)", "inchikey": "VZXHRZHLSFNNMC-UHFFFAOYSA-N", "inchi": "InChI=1/C21H30N2O.C10H8O6S2/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4;11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h9-16,21,24H,5-8H2,1-4H3;1-6H,(H,11,12,13)(H,14,15,16)", "smiles": "CCN(CC)c1ccc(cc1)C(O)c2ccc(cc2)N(CC)CC.OS(=O)(=O)c3ccc4ccc(cc4c3)S(=O)(=O)O"}, {"compound_id": 3234027, "pref_name": "PYRROLYSINE", "inchikey": "ZFOMKMMPBOQKMC-KXUCPTDWSA-N", "inchi": "InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1", "smiles": "C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O"}, {"compound_id": 3262145, "pref_name": "4-BROMOVALERONITRILE", "inchikey": "HCHUIWDKAUWPJE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8BrN/c1-5(6)3-2-4-7/h5H,2-3H2,1H3", "smiles": "N#CCCC(Br)C"}, {"compound_id": 2320523, "pref_name": "MEPTAZINOL HYDROCHLORIDE", "inchikey": "MPJUSISYVXABBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO.ClH/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;/h6-8,11,17H,3-5,9-10,12H2,1-2H3;1H", "smiles": "CCC1(c2cccc(O)c2)CCCCN(C)C1.Cl"}, {"compound_id": 2126765, "pref_name": "FORETINIB", "inchikey": "CXQHYVUVSFXTMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)", "smiles": "COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1"}, {"compound_id": 3210690, "pref_name": "DIMETHOXYDIMETHYLSILANE", "inchikey": "JJQZDUKDJDQPMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H12O2Si/c1-5-7(3,4)6-2/h1-4H3", "smiles": "O(C)[Si](OC)(C)C"}, {"compound_id": 3452001, "pref_name": "5-(5-METHYL-2-PHENYL-1H-INDOL-3-YL)-7-(4-METHYLPHENYL)PYRIDO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "ONKXVYADQUAOBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H23N5/c1-17-8-11-19(12-9-17)24-15-22(26-28(30)31-16-32-29(26)34-24)25-21-14-18(2)10-13-23(21)33-27(25)20-6-4-3-5-7-20/h3-16,33H,1-2H3,(H2,30,31,32,34)", "smiles": "Cc1ccc(cc1)c2cc(c3c([nH]c4ccc(C)cc34)c5ccccc5)c6c(N)ncnc6n2"}, {"compound_id": 3433213, "pref_name": "O,O-DIMETHYL ALPHA-(2,6-DICHLOROPHENOXYACETOXY)-3-NITROBENZYLPHOSPHONATE", "inchikey": "OPOMFWAKYIFUTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2NO8P/c1-25-29(24,26-2)17(11-5-3-6-12(9-11)20(22)23)28-15(21)10-27-16-13(18)7-4-8-14(16)19/h3-9,17H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1c(Cl)cccc1Cl)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 2131021, "pref_name": "GEMIGLIPTIN", "inchikey": "ZWPRRQZNBDYKLH-VIFPVBQESA-N", "inchi": "InChI=1S/C18H19F8N5O2/c19-16(20)3-1-12(32)31(8-16)6-9(27)5-13(33)30-4-2-10-11(7-30)28-15(18(24,25)26)29-14(10)17(21,22)23/h9H,1-8,27H2/t9-/m0/s1", "smiles": "N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O"}, {"compound_id": 3245622, "pref_name": "PENTHRICHLORAL", "inchikey": "QMSJBEPHXPSJPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11Cl3O4/c8-7(9,10)5-13-3-6(1-11,2-12)4-14-5/h5,11-12H,1-4H2", "smiles": "OCC1(CO)COC(OC1)C(Cl)(Cl)Cl"}, {"compound_id": 3198157, "pref_name": "6-CHLORONICOTINAMIDE", "inchikey": "ZIJAZUBWHAZHPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,8,10)", "smiles": "NC(=O)c1cnc(Cl)cc1"}, {"compound_id": 3245845, "pref_name": "BUTYL ACETOXYACETATE", "inchikey": "GOSQVHOQDBHYGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-3-4-5-11-8(10)6-12-7(2)9/h3-6H2,1-2H3", "smiles": "CCCCOC(=O)COC(=O)C"}, {"compound_id": 3193382, "pref_name": "FRUCTOSAMINE", "inchikey": "IXZISFNWUWKBOM-ARQDHWQXSA-N", "inchi": "InChI=1S/C6H13NO5/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,8-11H,1-2,7H2/t3-,4-,5+,6-/m1/s1", "smiles": "NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3442691, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-METHOXY-4,1-PHENYLENE)BIS(2-(4-SULFAMOYLPHENYLAMINO)ACETATE)", "inchikey": "RKYCRDXHBUMNHD-HMMKTVFPSA-N", "inchi": "InChI=1S/C37H36N4O12S2/c1-50-34-19-24(5-17-32(34)52-36(44)22-40-26-7-13-30(14-8-26)54(38,46)47)3-11-28(42)21-29(43)12-4-25-6-18-33(35(20-25)51-2)53-37(45)23-41-27-9-15-31(16-10-27)55(39,48)49/h3-20,40-41H,21-23H2,1-2H3,(H2,38,46,47)(H2,39,48,49)/b11-3+,12-4+", "smiles": "COc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CNc3ccc(cc3)S(=O)(=O)N)c(OC)c2)ccc1OC(=O)CNc4ccc(cc4)S(=O)(=O)N"}, {"compound_id": 3247753, "pref_name": "2-(2-HYDROXYPROPOXY)-1-METHYLETHYL LAURATE", "inchikey": "SPKKNBYAYDORNI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O4/c1-4-5-6-7-8-9-10-11-12-13-18(20)22-17(3)15-21-14-16(2)19/h16-17,19H,4-15H2,1-3H3", "smiles": "O=C(OC(C)COCC(O)C)CCCCCCCCCCC"}, {"compound_id": 3219828, "pref_name": "3,5-DIBUTYLPYRIDINE", "inchikey": "PJOMZRGTNZQMMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N/c1-3-5-7-12-9-13(8-6-4-2)11-14-10-12/h9-11H,3-8H2,1-2H3", "smiles": "CCCCc1cc(CCCC)cnc1"}, {"compound_id": 3447126, "pref_name": "(1R,3E,7Z,11S,12S)-DOLABELLA-3,7,18-TRIEN-17-OIC ACID", "inchikey": "RSEPFMSDFDKJDO-CYWCEOHPSA-N", "inchi": "InChI=1S/C20H30O2/c1-14(2)17-11-13-20(4)12-10-15(3)6-5-7-16(19(21)22)8-9-18(17)20/h7,10,17-18H,1,5-6,8-9,11-13H2,2-4H3,(H,21,22)/b15-10+,16-7-/t17-,18+,20+/m1/s1", "smiles": "CC(=C)[C@H]1CC[C@]2(C)C\\C=C(/C)\\CC\\C=C(\\CC[C@@H]12)/C(=O)O"}, {"compound_id": 3442574, "pref_name": "(S)-4-(2-(4-(4-(2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)ETHYL)BENZAMIDO)-5-ETHOXY-5-OXOPENTANOYLOXY)ETHOXY)-3-(PHENYLSULFONYL)-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "JOSPBFFNABHUGR-QHCPKHFHSA-N", "inchi": "InChI=1S/C32H33N7O11S/c1-2-47-31(43)23(14-15-24(40)48-16-17-49-29-30(39(44)50-38-29)51(45,46)22-6-4-3-5-7-22)35-27(41)20-11-8-19(9-12-20)10-13-21-18-34-26-25(21)28(42)37-32(33)36-26/h3-9,11-12,18,23H,2,10,13-17H2,1H3,(H,35,41)(H4,33,34,36,37,42)/t23-/m0/s1", "smiles": "CCOC(=O)[C@H](CCC(=O)OCCOc1no[n+]([O-])c1S(=O)(=O)c2ccccc2)NC(=O)c3ccc(CCc4c[nH]c5NC(=NC(=O)c45)N)cc3"}, {"compound_id": 3246350, "pref_name": "1-(PYRROLIDIN-2-YL)PROPAN-2-ONE", "inchikey": "ZAJDAGLJUKMNJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c1-6(9)5-7-3-2-4-8-7/h7-8H,2-5H2,1H3", "smiles": "CC(=O)CC1CCCN1"}, {"compound_id": 2124472, "pref_name": "LEVOLEUCOVORIN", "inchikey": "VVIAGPKUTFNRDU-STQMWFEESA-N", "inchi": "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1", "smiles": "Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O"}, {"compound_id": 3430261, "pref_name": "MALVIDIN", "inchikey": "KZMACGJDUUWFCH-UHFFFAOYSA-O", "inchi": "InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1", "smiles": "COc1cc(cc(OC)c1O)c2[o+]c3cc(O)cc(O)c3cc2O"}, {"compound_id": 3438055, "pref_name": "(Z)-N-((Z)-3,7-DIMETHYLOCTA-2,6-DIENYLIDENE)-5-P-TOLYL-1,3,4-OXADIAZOL-2-AMINE", "inchikey": "QACCWHRRBRAIRC-AZDFLESRSA-N", "inchi": "InChI=1S/C19H23N3O/c1-14(2)6-5-7-15(3)12-13-20-19-22-21-18(23-19)17-10-8-16(4)9-11-17/h6,8-13H,5,7H2,1-4H3/b15-12-,20-13-", "smiles": "CC(=CCC\\C(=C/C=N\\c1oc(nn1)c2ccc(C)cc2)\\C)C"}, {"compound_id": 3237744, "pref_name": "DIBENZYL MALONATE", "inchikey": "RYFCSKVXWRJEOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O4/c18-16(20-12-14-7-3-1-4-8-14)11-17(19)21-13-15-9-5-2-6-10-15/h1-10H,11-13H2", "smiles": "O=C(CC(=O)OCc1ccccc1)OCc1ccccc1"}, {"compound_id": 3232988, "pref_name": "BENZENESULFONIC ACID, 3,3',3''-(1,3,5-TRIAZINE-2,4,6-TRIYLTRIIMINO)TRIS-", "inchikey": "DWRLZGBQVFEEKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N6O9S3/c28-37(29,30)16-7-1-4-13(10-16)22-19-25-20(23-14-5-2-8-17(11-14)38(31,32)33)27-21(26-19)24-15-6-3-9-18(12-15)39(34,35)36/h1-12H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H3,22,23,24,25,26,27)", "smiles": "OS(=O)(=O)c1cc(Nc2nc(Nc3cccc(c3)S(=O)(=O)O)nc(Nc3cccc(c3)S(=O)(=O)O)n2)ccc1"}, {"compound_id": 3249752, "pref_name": "12-HYDROXYIBOGAMINE", "inchikey": "RAUCDOKTMDOIPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3", "smiles": "CCC1CC2CC3c4c(CCN(C2)C13)c1cc(ccc1[nH]4)O"}, {"compound_id": 3250586, "pref_name": "DIPROPYL MALEATE", "inchikey": "DSTWFRCNXMNXTR-WAYWQWQTSA-N", "inchi": "InChI=1/C10H16O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h5-6H,3-4,7-8H2,1-2H3", "smiles": "O=C(OCCC)C=CC(=O)OCCC"}, {"compound_id": 3201329, "pref_name": "METHYLCYCLOHEXYL LAURATE", "inchikey": "CCXBUGPDDXSTNI-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36O2/c1-3-4-5-6-7-8-9-10-12-15-18(20)21-19(2)16-13-11-14-17-19/h3-17H2,1-2H3", "smiles": "O=C(OC1(C)CCCCC1)CCCCCCCCCCC"}, {"compound_id": 3208638, "pref_name": "KAEMPFERIDE", "inchikey": "SQFSKOYWJBQGKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3", "smiles": "COc1ccc(cc1)c1c(O)c(=O)c2c(o1)cc(O)cc2O"}, {"compound_id": 3243211, "pref_name": "2'-DEOXYCYTIDINE 5'-DIPHOSPHATE (DCDP)", "inchikey": "FTDHDKPUHBLBTL-SHYZEUOFSA-N", "inchi": "InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1", "smiles": "O=P(O)(O)OP(=O)(O)OCC2OC(N/1C(=O)/N=C(/N)C=C1)CC2O"}, {"compound_id": 3195905, "pref_name": "NYLESTRIOL", "inchikey": "CHZJRGNDJLJLAW-RIQJQHKOSA-N", "inchi": "InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3/t20-,21-,22+,23-,24+,25+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(OC5CCCC5)ccc34)[C@@H]1C[C@@H](O)[C@@]2(O)C#C"}, {"compound_id": 3434337, "pref_name": "4-(BENZYLIDENEAMINO)-1-((4-(4-METHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "FHKFSRYFGGGJJX-DHRITJCHSA-N", "inchi": "InChI=1S/C20H21F3N8S/c1-15-7-8-24-18(26-15)29-11-9-28(10-12-29)14-30-19(32)31(17(27-30)20(21,22)23)25-13-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3/b25-13+", "smiles": "Cc1ccnc(n1)N2CCN(CN3N=C(N(\\N=C\\c4ccccc4)C3=S)C(F)(F)F)CC2"}, {"compound_id": 2124226, "pref_name": "HYDROXYPROGESTERONE CAPROATE", "inchikey": "DOMWKUIIPQCAJU-LJHIYBGHSA-N", "inchi": "InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1", "smiles": "CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3427945, "pref_name": "5-(3-(DIMETHYLAMINO)PROPYLAMINO)-8-METHYL-6H-[1,2,3]TRIAZOLO[4,5,1-DE]ACRIDIN-6-ONE ", "inchikey": "JAIMMYCQECJYMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O/c1-12-5-8-16-13(11-12)19(25)17-14(20-9-4-10-23(2)3)6-7-15-18(17)24(16)22-21-15/h5-8,11,20H,4,9-10H2,1-3H3", "smiles": "CN(C)CCCNc1ccc2nnn3c4ccc(C)cc4C(=O)c1c23"}, {"compound_id": 3435079, "pref_name": "N-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-2-OXOCYCLOOCTANE-1-SULFONAMIDE", "inchikey": "SUGFBGNWYQBKTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClF3NO3S/c16-10-7-8-12(11(9-10)15(17,18)19)20-24(22,23)14-6-4-2-1-3-5-13(14)21/h7-9,14,20H,1-6H2", "smiles": "FC(F)(F)c1cc(Cl)ccc1NS(=O)(=O)C2CCCCCCC2=O"}, {"compound_id": 3432879, "pref_name": "FISCHERELLIN A", "inchikey": "ZUKZUVCEHJTXBB-UYKZWLSQSA-N", "inchi": "InChI=1S/C26H37N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-19(2)17-22-18-20(3)24(29(22)27)23-25(30)21(4)28(5)26(23)31/h14-15,19-22H,6-9,16-18,27H2,1-5H3/b15-14+,24-23+/t19?,20-,21?,22+/m0/s1", "smiles": "CCCCCC#CC#C\\C=C\\CC(C)C[C@@H]1C[C@H](C)\\C(=C/2\\C(=O)C(C)N(C)C2=O)\\N1N"}, {"compound_id": 3221076, "pref_name": "(3Z)-3-DIBENZ[B,E]OXEPIN-11(6H)-YLIDENE-N-METHYL-1-PROPANAMINE", "inchikey": "HVKCEFHNSNZIHO-YBEGLDIGSA-N", "inchi": "InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-", "smiles": "CNCCC=C1c2ccccc2COc2ccccc12"}, {"compound_id": 3238531, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-(CYCLOHEXYLAMINO)-2-[(2-HYDROXYETHYL)THIO]-", "inchikey": "CBPYVXPFDNCXPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O3S/c23-20-17(28-11-10-25)12-16(24-13-6-2-1-3-7-13)18-19(20)22(27)15-9-5-4-8-14(15)21(18)26/h4-5,8-9,12-13,24-25H,1-3,6-7,10-11,23H2", "smiles": "Nc1c(SCCO)cc(NC2CCCCC2)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3454507, "pref_name": "2-CARENE", "inchikey": "IBVJWOMJGCHRRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3", "smiles": "CC1=CC2C(CC1)C2(C)C"}, {"compound_id": 3234756, "pref_name": "GUANIDINE, N,N'''-1,6-HEXANEDIYLBIS[N'-CYANO-", "inchikey": "YXZZOMVBHPCKMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2,(H3,13,15,17)(H3,14,16,18)", "smiles": "NC(NC#N)=NCCCCCCN=C(N)NC#N"}, {"compound_id": 3210565, "pref_name": "1,3-BUTADIENE", "inchikey": "KAKZBPTYRLMSJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2", "smiles": "C=CC=C"}, {"compound_id": 3235658, "pref_name": "N-((4-AMINO-2-METHYL-5-PYRIMIDYL)METHYL)THIOFORMAMIDE", "inchikey": "FWUKTPVTANTBJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N4S/c1-5-10-3-6(2-9-4-12)7(8)11-5/h3-4H,2H2,1H3,(H,9,12)(H2,8,10,11)", "smiles": "Cc1ncc(CNC=S)c(N)n1"}, {"compound_id": 3435666, "pref_name": "9,10-DIHYDRO-7-(2-METHOXYPHENYL)-7H,11HBENZOPYRANO[3,2-C]CHROMENE-6,8-DIONE", "inchikey": "RTFCQYVTEJLEFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18O5/c1-26-16-10-4-2-7-13(16)19-20-15(24)9-6-12-18(20)27-22-14-8-3-5-11-17(14)28-23(25)21(19)22/h2-5,7-8,10-11,19H,6,9,12H2,1H3", "smiles": "COc1ccccc1C2C3=C(CCCC3=O)OC4=C2C(=O)Oc5ccccc45"}, {"compound_id": 3203743, "pref_name": "(OCTAHYDRO-4,7-METHANO-1H-INDENEDIYL)BIS(METHYLENE) DIBUTYRATE", "inchikey": "HPHBKSDLFUQCJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O4/c1-3-5-17(21)23-12-20(13-24-18(22)6-4-2)10-9-16-14-7-8-15(11-14)19(16)20/h14-16,19H,3-13H2,1-2H3", "smiles": "CCCC(=O)OCC1(CCC2C3CCC(C3)C12)COC(=O)CCC"}, {"compound_id": 3221434, "pref_name": "HEXAHYDRO-1,3,5-TRIS(2-HYDROXYPROPYL)-S-TRIAZINE", "inchikey": "QUGSRMKLRLHUHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27N3O3/c1-10(16)4-13-7-14(5-11(2)17)9-15(8-13)6-12(3)18/h10-12,16-18H,4-9H2,1-3H3", "smiles": "CC(O)CN1CN(CC(C)O)CN(CC(C)O)C1"}, {"compound_id": 3444631, "pref_name": "3,3'-(9,9'-(1,3-PHENYLENE)BIS(1,8-DIOXO-1,2,3,4,5,6,7,8-OCTAHYDROACRIDINE-10,9(9H)-DIYL))DIBENZOIC ACID", "inchikey": "WPAFPKGQPFHHIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H40N2O8/c49-35-18-4-14-31-41(35)39(42-32(15-5-19-36(42)50)47(31)29-12-2-10-27(23-29)45(53)54)25-8-1-9-26(22-25)40-43-33(16-6-20-37(43)51)48(34-17-7-21-38(52)44(34)40)30-13-3-11-28(24-30)46(55)56/h1-3,8-13,22-24,39-40H,4-7,14-21H2,(H,53,54)(H,55,56)", "smiles": "OC(=O)c1cccc(c1)N2C3=C(C(C4=C2CCCC4=O)c5cccc(c5)C6C7=C(CCCC7=O)N(C8=C6C(=O)CCC8)c9cccc(c9)C(=O)O)C(=O)CCC3"}, {"compound_id": 3456701, "pref_name": "1,1,1-TRIFLUORO-3-(PENTYLTHIO)PROPAN-2-ONE", "inchikey": "UPTSPWNCBWANBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13F3OS/c1-2-3-4-5-13-6-7(12)8(9,10)11/h2-6H2,1H3", "smiles": "CCCCCSCC(=O)C(F)(F)F"}, {"compound_id": 3252174, "pref_name": "[(4-FLUOROPHENYL)AMINO]ACETONITRILE", "inchikey": "UAYKXKKZGRYBAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FN2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,11H,6H2", "smiles": "N#CCNC1=CC=C(F)C=C1"}, {"compound_id": 3196315, "pref_name": "2-METHYL-5-HYDROXYETHYLAMINOPHENOL", "inchikey": "YGRFRBUGAPOJDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-7-2-3-8(6-9(7)12)10-4-5-11/h2-3,6,10-12H,4-5H2,1H3", "smiles": "Cc1ccc(NCCO)cc1O"}, {"compound_id": 3216034, "pref_name": "ISOBUTYL NONANOATE", "inchikey": "NVVLMTNIHQHZPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-13(14)15-11-12(2)3/h12H,4-11H2,1-3H3", "smiles": "CCCCCCCCC(=O)OCC(C)C"}, {"compound_id": 3229883, "pref_name": "TRIETHYL 3-BROMOPROPANE-1,1,1-TRICARBOXYLATE", "inchikey": "VIMWZZMUASPQPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19BrO6/c1-4-17-9(14)12(7-8-13,10(15)18-5-2)11(16)19-6-3/h4-8H2,1-3H3", "smiles": "CCOC(=O)C(CCBr)(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3218504, "pref_name": "M-(M-TOLUIDINO)PHENOL", "inchikey": "NNOAVNCSVAGCLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c1-10-4-2-5-11(8-10)14-12-6-3-7-13(15)9-12/h2-9,14-15H,1H3", "smiles": "Cc1cccc(Nc2cccc(O)c2)c1"}, {"compound_id": 3455045, "pref_name": "(+/-)-TETRAHYDROFURAN-3-YL 3,5-DINITROBENZOATE", "inchikey": "ZODYNYWKXJCBHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O7/c14-11(20-10-1-2-19-6-10)7-3-8(12(15)16)5-9(4-7)13(17)18/h3-5,10H,1-2,6H2", "smiles": "[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OC2CCOC2"}, {"compound_id": 3223201, "pref_name": "2-HYDROXYETHYL ISOBUTYRATE", "inchikey": "BEKXVQRVZUYDLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-5(2)6(8)9-4-3-7/h5,7H,3-4H2,1-2H3", "smiles": "CC(C)C(=O)OCCO"}, {"compound_id": 2324169, "pref_name": "MTI-31", "inchikey": "LVPBYQVQBZLDAU-DZIBYMRMSA-N", "inchi": "InChI=1S/C26H30N6O3/c1-16-13-34-11-10-31(16)26-29-23-21(24(30-26)32-19-6-7-20(32)15-35-14-19)8-9-22(28-23)17-4-3-5-18(12-17)25(33)27-2/h3-5,8-9,12,16,19-20H,6-7,10-11,13-15H2,1-2H3,(H,27,33)/t16-,19?,20?/m0/s1", "smiles": "CNC(=O)c1cccc(-c2ccc3c(N4C5CCC4COC5)nc(N4CCOC[C@@H]4C)nc3n2)c1"}, {"compound_id": 3445109, "pref_name": "(+/-)-1,2-DIHYDROACENAPHTHYLEN-1-YL 4-BROMO-3-METHYLBENZOATE", "inchikey": "QPYZLTLQGISONP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15BrO2/c1-12-10-15(8-9-17(12)21)20(22)23-18-11-14-6-2-4-13-5-3-7-16(18)19(13)14/h2-10,18H,11H2,1H3", "smiles": "Cc1cc(ccc1Br)C(=O)OC2Cc3cccc4cccc2c34"}, {"compound_id": 3440243, "pref_name": "(E)-METHYL 2-(2-((3-(1-ACETYL-5-(2-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "MDWXHAUGWIKNLM-LGUFXXKBSA-N", "inchi": "InChI=1S/C30H30N2O6/c1-20(33)32-28(25-14-7-8-15-29(25)36-3)17-27(31-32)21-11-9-12-23(16-21)38-18-22-10-5-6-13-24(22)26(19-35-2)30(34)37-4/h5-16,19,28H,17-18H2,1-4H3/b26-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C3=NN(C(C3)c4ccccc4OC)C(=O)C"}, {"compound_id": 3244123, "pref_name": "C6-GALACTOSE MUSTARD", "inchikey": "COKGUJJIBXWRNV-CYNREMDZSA-N", "inchi": "InChI=1S/C10H19Cl2NO5/c11-1-3-13(4-2-12)5-6-7(14)8(15)9(16)10(17)18-6/h6-10,14-17H,1-5H2/t6-,7+,8+,9-,10?/m1/s1", "smiles": "[Cl-].OC1O[C@H](CN(CCCl)CCCl)[C@H](O)[C@H](O)[C@H]1O.[H+]"}, {"compound_id": 3441331, "pref_name": "2-BUTYL-4-CHLORO-5-((5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "WOUCFBFPYGODBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N4O3/c1-2-3-8-23-17(24)15(19)13(9-20-23)25-10-14-21-22-16(26-14)11-4-6-12(18)7-5-11/h4-7,9H,2-3,8,10H2,1H3", "smiles": "CCCCN1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccc(Cl)cc3"}, {"compound_id": 3213815, "pref_name": "DISODIUM 8-AMINO-4-HYDROXY-3-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "QDTBHMSJYYMBPU-UHFFFAOYSA-L", "inchi": "InChI=1/C22H17N5O7S2.2Na/c23-19-3-1-2-17-18(19)12-20(36(32,33)34)21(22(17)28)27-26-14-6-4-13(5-7-14)24-25-15-8-10-16(11-9-15)35(29,30)31;;/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=C(O)C=4C=CC=C(N)C4C=C3S(=O)(=O)[O-])C=C2)C=C1"}, {"compound_id": 3250775, "pref_name": "4-(1-METHYL-1-PHENYLETHYL)PHENYL METHACRYLATE", "inchikey": "PDLZOMRBHUBXSF-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20O2/c1-14(2)18(20)21-17-12-10-16(11-13-17)19(3,4)15-8-6-5-7-9-15/h5-13H,1H2,2-4H3", "smiles": "O=C(OC1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C)C(=C)C"}, {"compound_id": 3429819, "pref_name": "5-BROMO-8-HYDROXY-6-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "DXCAFICHJXQIKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7BrO3/c1-5-4-8(15)9-6(13)2-3-7(14)10(9)11(5)12/h2-4,15H,1H3", "smiles": "Cc1cc(O)c2C(=O)C=CC(=O)c2c1Br"}, {"compound_id": 3201286, "pref_name": "3-AMINOBENZOYL HYDRAZINE", "inchikey": "JSIVTKBYJLGBPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)", "smiles": "NNC(=O)c1cc(N)ccc1"}, {"compound_id": 3216428, "pref_name": "5,7,8,15-TETRAHYDRO-3,4-DIMETHOXY-6-METHYL[1,3]BENZODIOXOLO[5,6-E][2]BENZAZECIN-14(6H)-ONE", "inchikey": "HYBRYAPKQCZIAE-UHFFFAOYSA-N", "inchi": "InChI=1/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3", "smiles": "O=C1C2=CC=3OCOC3C=C2CCN(C)CC4=C(OC)C(OC)=CC=C4C1"}, {"compound_id": 3239127, "pref_name": "4-[(4-AMINOPHENYL)ETHYLAMINO]BUTANE-1-SULPHONIC ACID", "inchikey": "JPGJBDBLHLPCNM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20N2O3S/c1-2-14(9-3-4-10-18(15,16)17)12-7-5-11(13)6-8-12/h5-8H,2-4,9-10,13H2,1H3,(H,15,16,17)", "smiles": "O=S(=O)(O)CCCCN(C1=CC=C(N)C=C1)CC"}, {"compound_id": 3195643, "pref_name": "2-ISOBUTYLDIHYDRO-4,6-DIMETHYL-1,3,5-DITHIAZINE", "inchikey": "FVPPILNIVWRBNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NS2/c1-6(2)5-9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3", "smiles": "CC1NC(SC(S1)CC(C)C)C"}, {"compound_id": 3230997, "pref_name": "N-[[[2,5-DIMETHYL-4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL]AMINO]CARBONYL]-2,6-DIFLUOROBENZAMIDE", "inchikey": "SJBKMIIWYQKNKW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H14F8N2O3/c1-8-7-13(9(2)6-10(8)17(32,18(22,23)24)19(25,26)27)28-16(31)29-15(30)14-11(20)4-3-5-12(14)21/h3-7,32H,1-2H3,(H2,28,29,30,31)", "smiles": "O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(C(=CC2C)C(O)(C(F)(F)F)C(F)(F)F)C"}, {"compound_id": 3457114, "pref_name": "2,6-DIMETHYL-N-(1-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PHENYL)ETHYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "CXGPVCDTLFROLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24F3N3O2/c1-14-4-13-20-21(14)29-30(3)22(20)23(31)28-15(2)16-5-9-18(10-6-16)32-19-11-7-17(8-12-19)24(25,26)27/h5-12,14-15H,4,13H2,1-3H3,(H,28,31)", "smiles": "CC(NC(=O)c1c2CCC(C)c2nn1C)c3ccc(Oc4ccc(cc4)C(F)(F)F)cc3"}, {"compound_id": 3192964, "pref_name": "PHENOXATHIIN", "inchikey": "GJSGGHOYGKMUPT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H", "smiles": "O1C=2C=CC=CC2SC=3C=CC=CC13"}, {"compound_id": 3450873, "pref_name": "N-ACETYL-3-ETHYL-N-(4-(4-FLUOROPHENOXY)BENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "AOVMDMBVXJYWET-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN3O3/c1-4-18-13-21(25(3)24-18)22(28)26(15(2)27)14-16-5-9-19(10-6-16)29-20-11-7-17(23)8-12-20/h5-13H,4,14H2,1-3H3", "smiles": "CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(F)cc3)cc2)C(=O)C)n(C)n1"}, {"compound_id": 3220211, "pref_name": "BETAMIPRON", "inchikey": "CWXYHOHYCJXYFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)", "smiles": "OC(=O)CCNC(=O)c1ccccc1"}, {"compound_id": 3223849, "pref_name": "1-BUTANESULFONIC ACID, 4-HYDROXY-", "inchikey": "YEGPVWSPNYPPIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O4S/c5-3-1-2-4-9(6,7)8/h5H,1-4H2,(H,6,7,8)", "smiles": "OCCCCS(=O)(=O)O"}, {"compound_id": 3235914, "pref_name": "DECYLBENZENE", "inchikey": "UZILCZKGXMQEQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-8,10,13H2,1H3", "smiles": "CCCCCCCCCCc1ccccc1"}, {"compound_id": 3235834, "pref_name": "5-PHENYLPENTA-2,4-DIENAL", "inchikey": "UWTZBVTWSKWXMN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1-10H", "smiles": "O=CC=CC=CC=1C=CC=CC1"}, {"compound_id": 3258610, "pref_name": "3A,11A,14-TRIHYDROXY-9,13A,15A-TRIMETHYL-1-(5-OXO-2,5-DIHYDROFURAN-3-YL)HEXADECAHYDRO-7AH-CYCLOPENTA[7,8]OXIRENO[8A,9]PHENANTHRO[2,3-B]PYRANO[3,2-E][1,4]DIOXINE-11,15(1H,11AH)-DIONE (LABRIFORMIDIN)", "inchikey": "WSTYKMSHUMUSAY-HBXZBPGDSA-N", "inchi": "InChI=1S/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-17,19,21-22,24,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1", "smiles": "C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O"}, {"compound_id": 3429364, "pref_name": "2-{4-[2-(4-CHLOROPHENYL)PYRIDIN-3-YLMETHOXY]PHENYL}-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "WCRPMXRVEWRLMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H28ClN3O3/c33-25-13-8-21(9-14-25)30-24(5-4-18-34-30)20-39-27-15-10-22(11-16-27)31-35-28-19-23(32(37)38)12-17-29(28)36(31)26-6-2-1-3-7-26/h4-5,8-19,26H,1-3,6-7,20H2,(H,37,38)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4cccnc4c5ccc(Cl)cc5)cc3)n2C6CCCCC6"}, {"compound_id": 3241597, "pref_name": "BARIUM BIS{4-[(2-HYDROXYNAPHTHALEN-1-YL)DIAZENYL]-2-METHYLBENZENE-1-SULFONATE}", "inchikey": "DYYWTFWWAKPJGZ-UHFFFAOYSA-L", "inchi": "InChI=1/2C17H14N2O4S.Ba/c2*1-11-10-13(7-9-16(11)24(21,22)23)18-19-17-14-5-3-2-4-12(14)6-8-15(17)20;/h2*2-10,20H,1H3,(H,21,22,23);/q;;+2/p-2", "smiles": "[Ba+2].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=C1C.O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=C1C"}, {"compound_id": 3430704, "pref_name": "2,3-METHYLENEDIOXY-9,10-DIMETHOXY-13-N-PROPYLPROTOBERBERINE CHLORIDE ", "inchikey": "KZNDORLKZZFWBA-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H24NO4.ClH/c1-4-5-16-15-6-7-19(25-2)23(26-3)18(15)12-24-9-8-14-10-20-21(28-13-27-20)11-17(14)22(16)24;/h6-7,10-12H,4-5,8-9,13H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCc1c2c3cc4OCOc4cc3CC[n+]2cc5c(OC)c(OC)ccc15"}, {"compound_id": 3215368, "pref_name": "1,3-DIALLYL-6-AMINOURACIL MONOHYDRATE", "inchikey": "PRXGTVRJMOEDCX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N3O2.H2O/c1-3-5-12-8(11)7-9(14)13(6-4-2)10(12)15;/h3-4,7H,1-2,5-6,11H2;1H2", "smiles": "O=C1C=C(N)N(C(=O)N1CC=C)CC=C.O"}, {"compound_id": 3448951, "pref_name": "2-ALLYL-4-(ISOPENTYLOXY)-1-PROPOXYBENZENE", "inchikey": "VQUXYZGLWXEHJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-5-7-15-13-16(18-12-10-14(3)4)8-9-17(15)19-11-6-2/h5,8-9,13-14H,1,6-7,10-12H2,2-4H3", "smiles": "CCCOc1ccc(OCCC(C)C)cc1CC=C"}, {"compound_id": 3246477, "pref_name": "5,5'(THIODIPROPANE-3,1-DIYL)BIS(2,4-DIHYDRO-4-PHENYL-3H-1,2,4-TRIAZOLE-3-THIONE)", "inchikey": "RFBFWVSTNUOTMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N6S3/c29-21-25-23-19(27(21)17-9-3-1-4-10-17)13-7-15-31-16-8-14-20-24-26-22(30)28(20)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,25,29)(H,26,30)", "smiles": "S=c1[nH]nc(CCCSCCCc2n[nH]c(=S)n2c2ccccc2)n1c1ccccc1"}, {"compound_id": 2126886, "pref_name": "GS-9191", "inchikey": "YTMOQFAFGKLYIW-CONSDPRKSA-N", "inchi": "InChI=1S/C37H51N8O6P/c1-25(2)21-50-35(46)30(19-27-11-7-5-8-12-27)43-52(48,44-31(36(47)51-22-26(3)4)20-28-13-9-6-10-14-28)24-49-18-17-45-23-39-32-33(40-29-15-16-29)41-37(38)42-34(32)45/h5-14,23,25-26,29-31H,15-22,24H2,1-4H3,(H2,43,44,48)(H3,38,40,41,42)/t30-,31-/m0/s1", "smiles": "CC(C)COC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)N[C@@H](Cc1ccccc1)C(=O)OCC(C)C"}, {"compound_id": 3203820, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 4,5,6,7-TETRACHLORO-2-CYCLODODECYL-", "inchikey": "KWXOAJZZMNBESJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23Cl4NO2/c21-15-13-14(16(22)18(24)17(15)23)20(27)25(19(13)26)12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2", "smiles": "Clc1c(Cl)c(Cl)c(Cl)c2c1C(=O)N(C1CCCCCCCCCCC1)C2=O"}, {"compound_id": 3225506, "pref_name": "3H-PYRAZOL-3-ONE, 2,4-DIHYDRO-5-[(4-NITROPHENYL)AMINO]-2-(2,4,6-TRICHLOROPHENYL)-", "inchikey": "NTDRZJLMIOFNLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl3N4O3/c16-8-5-11(17)15(12(18)6-8)21-14(23)7-13(20-21)19-9-1-3-10(4-2-9)22(24)25/h1-6H,7H2,(H,19,20)", "smiles": "[O-][N+](=O)c1ccc(NC2=NN(C(=O)C2)c2c(Cl)cc(Cl)cc2Cl)cc1"}, {"compound_id": 3246053, "pref_name": "ENDOSULFAN ETHER", "inchikey": "CKPWHXBGVRURFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl6O/c10-5-6(11)8(13)4-2-16-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2", "smiles": "ClC1=C(Cl)C2(Cl)C3COCC3C1(Cl)C2(Cl)Cl"}, {"compound_id": 3257670, "pref_name": "POTASSIUM N-PROPYL-N-((TRIDECAFLUOROHEXYL)SULPHONYL)GLYCINATE", "inchikey": "YRNYBYSOOCBZHR-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H10F13NO4S/c1-2-3-25(4-5(26)27)30(28,29)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h2-4H2,1H3,(H,26,27)", "smiles": "[K+].CCCN(CC([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3429308, "pref_name": "N-TRANS-FERULOYLDOPAMINE", "inchikey": "ZRLYUFOWFPPSTD-QPJJXVBHSA-N", "inchi": "InChI=1S/C18H19NO5/c1-24-17-11-12(3-6-15(17)21)4-7-18(23)19-9-8-13-2-5-14(20)16(22)10-13/h2-7,10-11,20-22H,8-9H2,1H3,(H,19,23)/b7-4+", "smiles": "COc1cc(\\C=C\\C(=O)NCCc2ccc(O)c(O)c2)ccc1O"}, {"compound_id": 3224226, "pref_name": "SARMOXICILLIN", "inchikey": "XMNFWSAYWSUJMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3", "smiles": "COCOC(=O)C1N2C(SC1(C)C)C(N3C(=O)C(NC3(C)C)c4ccc(O)cc4)C2=O"}, {"compound_id": 3210959, "pref_name": "N-HYDROXYOLEAMIDE", "inchikey": "LTXHELLMCCEDJG-KTKRTIGZSA-N", "inchi": "InChI=1/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19-21/h9-10,21H,2-8,11-17H2,1H3,(H,19,20)", "smiles": "O=C(NO)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3199397, "pref_name": "6-FLUORO-2-TRIFLUOROMETHYL-9-HYDROXYTHIOXANTHENE-9-PROPAN-1-OL", "inchikey": "AOUPCZJNJJIMFN-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14F4O2S/c18-11-3-4-12-15(9-11)24-14-5-2-10(17(19,20)21)8-13(14)16(12,23)6-1-7-22/h2-5,8-9,22-23H,1,6-7H2", "smiles": "FC1=CC=C2C(SC3=CC=C(C=C3C2(O)CCCO)C(F)(F)F)=C1"}, {"compound_id": 3214544, "pref_name": "[(CYANOMETHOXY)IMINO]PHENYLACETONITRILE", "inchikey": "PYKLUAIDKVVEOS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7N3O/c11-6-7-14-13-10(8-12)9-4-2-1-3-5-9/h1-5H,7H2", "smiles": "N#CC(=NOCC#N)c1ccccc1"}, {"compound_id": 3452656, "pref_name": "(2'-ETHOXY-BIPHENYL-4-YL)[5-(2-ETHOXY-PHENYL)BENZOFURAN-2-YL]METHANOL", "inchikey": "MOVZEXJJIVXOSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28O4/c1-3-33-28-11-7-5-9-25(28)21-13-15-22(16-14-21)31(32)30-20-24-19-23(17-18-27(24)35-30)26-10-6-8-12-29(26)34-4-2/h5-20,31-32H,3-4H2,1-2H3", "smiles": "CCOc1ccccc1c2ccc(cc2)C(O)c3oc4ccc(cc4c3)c5ccccc5OCC"}, {"compound_id": 3214783, "pref_name": "SUCROSE DECANOATE", "inchikey": "OXTQCKINYRBPJS-LUQRLMJOSA-N", "inchi": "InChI=1/C22H40O12/c1-2-3-4-5-6-7-8-9-15(26)32-20-17(28)14(11-24)33-22(20,12-25)34-21-19(30)18(29)16(27)13(10-23)31-21/h13-14,16-21,23-25,27-30H,2-12H2,1H3", "smiles": "O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)CCCCCCCCC"}, {"compound_id": 3246232, "pref_name": "ALLOTHREONINE, D-", "inchikey": "AYFVYJQAPQTCCC-PWNYCUMCSA-N", "inchi": "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1", "smiles": "CC(C(C(=O)O)N)O"}, {"compound_id": 3445544, "pref_name": "4-O-PODOPHYLLOTOXINYL-5'-BROMONICOTINATE", "inchikey": "LIMVHYFJLLBTFZ-PVUOONDNSA-N", "inchi": "InChI=1S/C28H24BrNO9/c1-33-21-5-13(6-22(34-2)26(21)35-3)23-16-7-19-20(38-12-37-19)8-17(16)25(18-11-36-28(32)24(18)23)39-27(31)14-4-15(29)10-30-9-14/h4-10,18,23-25H,11-12H2,1-3H3/t18-,23+,24-,25-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)c4cncc(Br)c4)c5cc6OCOc6cc25"}, {"compound_id": 3215350, "pref_name": "IOPRONIC ACID", "inchikey": "YMFIJXDFAPHJIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18I3NO5/c1-3-9(15(21)22)7-23-4-5-24-14-11(17)6-10(16)13(12(14)18)19-8(2)20/h6,9H,3-5,7H2,1-2H3,(H,19,20)(H,21,22)/t9-/m0/s1", "smiles": "CCC(COCCOc1c(cc(c(c1I)NC(=O)C)I)I)C(=O)O"}, {"compound_id": 3220791, "pref_name": "2-ACETYL-5-ETHYLPYRAZINE", "inchikey": "MIDJYAWTZWQJGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-3-7-4-10-8(5-9-7)6(2)11/h4-5H,3H2,1-2H3", "smiles": "CCc1cnc(cn1)C(C)=O"}, {"compound_id": 3199590, "pref_name": "2-CHLORO-6-ISOPROPYL-M-CRESOL", "inchikey": "ZBELFWZTAZVRLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClO/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,12H,1-3H3", "smiles": "CC(C)c1ccc(C)c(Cl)c1O"}, {"compound_id": 3204016, "pref_name": "2-OCTENE", "inchikey": "ILPBINAXDRFYPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3-", "smiles": "CCCCC/C=CC"}, {"compound_id": 3222318, "pref_name": "1,4-DIBROMOOCTAFLUOROBUTANE", "inchikey": "RWWUGYJWSVESJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Br2F8/c5-3(11,12)1(7,8)2(9,10)4(6,13)14", "smiles": "FC(F)(Br)C(F)(F)C(F)(F)C(F)(F)Br"}, {"compound_id": 3210883, "pref_name": "PENICILLIN N/SYNNEMATIN B", "inchikey": "MIFYHUACUWQUKT-GPUHXXMPSA-N", "inchi": "InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1", "smiles": "C[C@]1(S[C@H]2N([C@H]1C(=O)O)C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(=O)O)C"}, {"compound_id": 3199671, "pref_name": "THIOUREA", "inchikey": "UMGDCJDMYOKAJW-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)", "smiles": "NC(N)=S"}, {"compound_id": 3228037, "pref_name": "VICRIVIROC N-OXIDE ", "inchikey": "FJGWJMSLTFKZKY-CYFREDJKSA-N", "inchi": "InChI=1S/C28H38F3N5O3/c1-19-16-34(14-15-35(19)24(17-39-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-33(13-11-27)26(37)25-20(2)32-18-36(38)21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1", "smiles": "C[C@H]1CN(CCN1[C@@H](COC)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncn(=O)c1C"}, {"compound_id": 3444094, "pref_name": "N-(3-CHLORO-4-FLUOROPHENYL)-6-METHYL-2-OXO-4-(3-PHENOXYPHENYL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "ZCJBNVWYEPHSRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClFN3O3/c1-14-21(23(30)28-16-10-11-20(26)19(25)13-16)22(29-24(31)27-14)15-6-5-9-18(12-15)32-17-7-3-2-4-8-17/h2-13,22H,1H3,(H,28,30)(H2,27,29,31)", "smiles": "CC1=C(C(NC(=O)N1)c2cccc(Oc3ccccc3)c2)C(=O)Nc4ccc(F)c(Cl)c4"}, {"compound_id": 3433149, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((3-(4-METHOXYPHENYL)ISOXAZOL-5-YL)METHYLAMINO)-4-METHYLPENT-2-ENOATE", "inchikey": "KJUKYHCZLLOWSQ-VZCXRCSSSA-N", "inchi": "InChI=1S/C22H27N3O5/c1-5-28-10-11-29-22(26)19(13-23)21(15(2)3)24-14-18-12-20(25-30-18)16-6-8-17(27-4)9-7-16/h6-9,12,15,24H,5,10-11,14H2,1-4H3/b21-19-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(c1)c2ccc(OC)cc2)\\C(C)C)\\C#N"}, {"compound_id": 3244412, "pref_name": "DIOCTYLBIS(STEAROYLOXY)STANNANE", "inchikey": "UZFVQGTYOXJWTF-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H36O2.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-5-7-8-6-4-2;/h2*2-17H2,1H3,(H,19,20);2*1,3-8H2,2H3;/q;;;;+2/p-2/rC52H104O4Sn/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-39-43-47-51(53)55-57(49-45-41-19-15-11-7-3,50-46-42-20-16-12-8-4)56-52(54)48-44-40-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h5-50H2,1-4H3", "smiles": "O=C(O[Sn](OC(=O)CCCCCCCCCCCCCCCCC)(CCCCCCCC)CCCCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 2320825, "pref_name": "DIQUAFOSOL", "inchikey": "NMLMACJWHPHKGR-NCOIDOBVSA-N", "inchi": "InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1", "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1"}, {"compound_id": 3447249, "pref_name": "((1'R,2'R,4'S,4A'R,5R,8A'S)-4'-ACETOXY-5-(FURAN-3-YL)-5',5'-DIHYDROXY-2'-METHYL-2-OXODECAHYDRO-2H,2'H-SPIRO[FURAN-3,1'-NAPHTHALENE]-4A'-YL)METHYL ACETATE", "inchikey": "NEOFFJHLTWHWBI-USDIWXBASA-N", "inchi": "InChI=1S/C23H30O9/c1-13-9-19(31-15(3)25)22(12-30-14(2)24)18(5-4-7-23(22,27)28)21(13)10-17(32-20(21)26)16-6-8-29-11-16/h6,8,11,13,17-19,27-28H,4-5,7,9-10,12H2,1-3H3/t13-,17-,18-,19+,21-,22+/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CCCC2(O)O)[C@@]13C[C@@H](OC3=O)c4cocc4"}, {"compound_id": 3260614, "pref_name": "8-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "GGZZISOUXJHYOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO4S/c11-9-3-1-2-7-8(9)4-6(5-10(7)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)", "smiles": "Nc1cccc2c(O)cc(cc12)S(=O)(=O)O"}, {"compound_id": 3244654, "pref_name": "PHENOL, 2,4-BIS(1,1-DIMETHYLETHYL)-6-METHYL-", "inchikey": "ZZZRZBIPCKQDQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)9-12(13(10)16)15(5,6)7/h8-9,16H,1-7H3", "smiles": "Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3259424, "pref_name": "ETHANOL, 2-[[2-(ACETYLOXY)ETHYL]AMINO]-", "inchikey": "RMOPCJOZHHOQFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO3/c1-6(9)10-5-3-7-2-4-8/h7-8H,2-5H2,1H3", "smiles": "CC(=O)OCCNCCO"}, {"compound_id": 3441645, "pref_name": "3-NITRO-BENZENESULFONIC ACID 4-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER", "inchikey": "MFKLFAYJQXXIOV-HFZAYPMRSA-N", "inchi": "InChI=1S/C35H30ClNO13S/c1-43-29-11-20(12-30(44-2)33(29)45-3)31-24-14-27-28(49-18-48-27)15-25(24)32(26-17-47-34(38)35(26,31)36)46-16-19-7-9-22(10-8-19)50-51(41,42)23-6-4-5-21(13-23)37(39)40/h4-15,26,31-32H,16-18H2,1-3H3/t26-,31-,32+,35-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccc(OS(=O)(=O)c6cccc(c6)[N+](=O)[O-])cc5)[C@H]7COC(=O)[C@]27Cl"}, {"compound_id": 3218337, "pref_name": "CM 40907", "inchikey": "USEZRIFSJXAMJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClN3O/c16-13-4-2-1-3-12(13)14-5-6-15(18-17-14)19-9-7-11(20)8-10-19/h1-6,11,20H,7-10H2", "smiles": "OC1CCN(CC1)c2ccc(nn2)c3ccccc3Cl"}, {"compound_id": 3234762, "pref_name": "FENCHLORAZOLE-ETHYL", "inchikey": "GMBRUAIJEFRHFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1nc(n(n1)-c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 2122855, "pref_name": "ACETAZOLAMIDE SODIUM", "inchikey": "MRSXAJAOWWFZJJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H6N4O3S2.Na/c1-2(9)6-3-7-8-4(12-3)13(5,10)11;/h1H3,(H3,5,6,7,9,10,11);/q;+1/p-1", "smiles": "CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]"}, {"compound_id": 3242342, "pref_name": "HYDROGEN 9-(2,4-DISULPHONATOPHENYL)-2,3,6,7,12,13,16,17-OCTAHYDRO-1H,5H,11H,15H-XANTHENO[2,3,4-IJ:5,6,7-I'J']DIQUINOLIZIN-18-IUM", "inchikey": "NTLIOARCCUUOAV-UHFFFAOYSA-L", "inchi": "InChI=1/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)/p-1", "smiles": "O=S(=O)([O-])C=1C=CC(C=2C=3C=C4C5=C(C3[O+]=C6C2C=C7C8=C6CCCN8CCC7)CCCN5CCC4)=C(C1)S(=O)(=O)[O-]"}, {"compound_id": 3256267, "pref_name": "4-AMINO-N-(4-AMINOPHENYL)BENZENESULPHONAMIDE", "inchikey": "LWOAIKNLRVQTFT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13N3O2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H,13-14H2", "smiles": "O=S(=O)(NC1=CC=C(N)C=C1)C2=CC=C(N)C=C2"}, {"compound_id": 3437217, "pref_name": "ETHYL METHYL 2,6-DIMETHYL-[4-(4-OXO-6-PHENYL-4H-PYRAN-2-YL)-PHENYL]-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "BXTQTMOVMIQASO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27NO6/c1-5-35-29(33)26-18(3)30-17(2)25(28(32)34-4)27(26)21-13-11-20(12-14-21)24-16-22(31)15-23(36-24)19-9-7-6-8-10-19/h6-16,27,30H,5H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)C3=CC(=O)C=C(O3)c4ccccc4)C(=O)OC)C"}, {"compound_id": 3229960, "pref_name": "3-BROMO-10-(2-BROMO-10-OXOANTHRACEN-9(10H)-YLIDENE)ANTHRACEN-9(10H)-ONE", "inchikey": "RDWYKRDNFXGTBO-UHFFFAOYSA-N", "inchi": "InChI=1/C28H14Br2O2/c29-15-9-11-21-23(13-15)25(17-5-1-3-7-19(17)27(21)31)26-18-6-2-4-8-20(18)28(32)22-12-10-16(30)14-24(22)26/h1-14H", "smiles": "O=C1C=2C=CC=CC2C(C3=CC(Br)=CC=C13)=C4C=5C=CC=CC5C(=O)C=6C=CC(Br)=CC64"}, {"compound_id": 3122890, "pref_name": "INDIGOTINDISULFONATE SODIUM", "inchikey": "KHLVKKOJDHCJMG-QDBORUFSSA-L", "inchi": "InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b14-13+;;", "smiles": "O=C1/C(=C2\\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]"}, {"compound_id": 3458910, "pref_name": "7-(2-CHLORO-6-BROMOQUINOLIN-4-YLOXY)-4-METHYL-2H-CHROMEN-2-ONE", "inchikey": "HHLCVGIBALIOMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11BrClNO3/c1-10-6-19(23)25-16-8-12(3-4-13(10)16)24-17-9-18(21)22-15-5-2-11(20)7-14(15)17/h2-9H,1H3", "smiles": "CC1=CC(=O)Oc2cc(Oc3cc(Cl)nc4ccc(Br)cc34)ccc12"}, {"compound_id": 3445530, "pref_name": "(Z)-5-(2-(4-CHLORO-BENZYLSULFANYL)-4-CHLORO-THIAZOL-5-YL-METHYLENE)-3-BENZYLTHIAZOLIDINE-2,4-DIONE", "inchikey": "MKTCJWJTJCKKJU-YVLHZVERSA-N", "inchi": "InChI=1S/C21H14Cl2N2O2S3/c22-15-8-6-14(7-9-15)12-28-20-24-18(23)16(29-20)10-17-19(26)25(21(27)30-17)11-13-4-2-1-3-5-13/h1-10H,11-12H2/b17-10-", "smiles": "Clc1ccc(CSc2nc(Cl)c(\\C=C\\3/SC(=O)N(Cc4ccccc4)C3=O)s2)cc1"}, {"compound_id": 3443667, "pref_name": "N-DEALKYL-FLURAZEPAM", "inchikey": "DINCAJAWFDEDPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClFN3O/c1-2-22-9-10-24-17-8-7-13(20)11-15(17)19(23-12-18(24)25)14-5-3-4-6-16(14)21/h3-8,11,22H,2,9-10,12H2,1H3", "smiles": "CCNCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13"}, {"compound_id": 3445709, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID[1-(4-CHLORO-PHENYL)-ETHYLIDENE]-HYDRAZIDE", "inchikey": "LBIKBOLLQLCLIA-HYARGMPZSA-N", "inchi": "InChI=1S/C20H17ClN2O2/c1-14(15-9-11-17(21)12-10-15)22-23-20(24)13-25-19-8-4-6-16-5-2-3-7-18(16)19/h2-12H,13H2,1H3,(H,23,24)/b22-14+", "smiles": "C\\C(=N/NC(=O)COc1cccc2ccccc12)\\c3ccc(Cl)cc3"}, {"compound_id": 3199368, "pref_name": "L-TYROSINE, 3-IODO-", "inchikey": "UQTZMGFTRHFAAM-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1", "smiles": "C1=CC(=C(C=C1CC(C(=O)O)N)I)O"}, {"compound_id": 3240131, "pref_name": "N-[3-PHENYL-3-(PYRIDIN-2-YL)PROPYL]FORMAMIDE", "inchikey": "BRZLPCQEKPAETF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O/c18-12-16-11-9-14(13-6-2-1-3-7-13)15-8-4-5-10-17-15/h1-8,10,12,14H,9,11H2,(H,16,18)", "smiles": "O=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1"}, {"compound_id": 3238838, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-5-HYDROXY-4-[(2-METHOXYPHENYL)AMINO]-8-NITRO-", "inchikey": "BKWLXQMMPYJEDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O6/c1-30-15-5-3-2-4-11(15)23-12-7-6-10(22)16-17(12)21(27)19-14(25)9-8-13(24(28)29)18(19)20(16)26/h2-9,23,25H,22H2,1H3", "smiles": "COc1c(Nc2c3C(=O)c4c(C(=O)c3c(N)cc2)c(ccc4O)[N+](=O)[O-])cccc1"}, {"compound_id": 3440456, "pref_name": "(E)-METHYL 2-(2-(((1,3-DIMETHYL-5-(M-TOLYLOXY)-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "YKCKVRHTNKLTOO-ITDQDEJLSA-N", "inchi": "InChI=1S/C24H26N4O5/c1-16-9-8-11-19(13-16)33-23-21(17(2)26-28(23)3)14-25-32-15-18-10-6-7-12-20(18)22(27-31-5)24(29)30-4/h6-14H,15H2,1-5H3/b25-14+,27-22+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C\\c2c(C)nn(C)c2Oc3cccc(C)c3"}, {"compound_id": 3249265, "pref_name": "1-METHYLHEPTYL MERCAPTOACETATE", "inchikey": "ULKCVDYSSGJDNH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2S/c1-3-4-5-6-7-9(2)12-10(11)8-13/h9,13H,3-8H2,1-2H3", "smiles": "O=C(OC(C)CCCCCC)CS"}, {"compound_id": 3252889, "pref_name": "N-[3-(DIETHYLAMINO)-2-HYDROXYPROPYL]-3-METHOXY-1-PHENYL-1H-INDOLE-2-CARBOXAMIDE", "inchikey": "JZQYAVBXJCQSOK-UHFFFAOYSA-N", "inchi": "InChI=1/C23H29N3O3/c1-4-25(5-2)16-18(27)15-24-23(28)21-22(29-3)19-13-9-10-14-20(19)26(21)17-11-7-6-8-12-17/h6-14,18,27H,4-5,15-16H2,1-3H3,(H,24,28)", "smiles": "O=C(NCC(O)CN(CC)CC)C1=C(OC)C=2C=CC=CC2N1C=3C=CC=CC3"}, {"compound_id": 3256755, "pref_name": "1,3-BENZENEDICARBONITRILE, 2,4-DICHLORO-", "inchikey": "YJVPZPBQQWYEQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl2N2/c9-7-1-5(3-11)8(10)6(2-7)4-12/h1-2H", "smiles": "Clc1cc(C#N)c(Cl)c(c1)C#N"}, {"compound_id": 3231359, "pref_name": "(1)(1ALPHA,2BETA,5BETA)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL SALICYLATE", "inchikey": "HHSZIBIMGJYBLL-YGMFQNGZSA-N", "inchi": "InChI=1S/C17H26O3/c1-11(2)13-8-7-12(3)10-14(13)17(16(19)20)9-5-4-6-15(17)18/h4-5,11-14H,6-10H2,1-3H3,(H,19,20)/t12-,13-,14?,17-/m1/s1", "smiles": "CC(C)[C@H]1CC[C@@H](C)CC1[C@@]1(CC=CC=C1O)C([O-])=O"}, {"compound_id": 3247227, "pref_name": "BENZYL THIOCYANATE", "inchikey": "ABNDFSOIUFLJAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2", "smiles": "N#CSCc1ccccc1"}, {"compound_id": 3219225, "pref_name": "DITAZOLE", "inchikey": "UUCMDZWCRNZCOY-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2", "smiles": "OCCN(C1=NC(C=2C=CC=CC2)=C(O1)C=3C=CC=CC3)CCO"}, {"compound_id": 3198527, "pref_name": "CYTIDYLYL(2'<U+2192>5')ADENOSINE", "inchikey": "URZNAIZQTLTEJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-28)36-18(14)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)", "smiles": "O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OC3C(O)C(OC3N4C=NC=5C(=NC=NC54)N)CO)C(O)C2O"}, {"compound_id": 3232463, "pref_name": "PHENOL, 4,6-BIS(1,1-DIMETHYLETHYL)-2,3-DIMETHYL-", "inchikey": "YYJBEOVFNCROQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-10-11(2)14(17)13(16(6,7)8)9-12(10)15(3,4)5/h9,17H,1-8H3", "smiles": "Cc1c(C)c(cc(c1O)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3246177, "pref_name": "BENZOFURAZAN", "inchikey": "AWBOSXFRPFZLOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H", "smiles": "o1nc2ccccc2n1"}, {"compound_id": 2126641, "pref_name": "ESREBOXETINE", "inchikey": "CBQGYUDMJHNJBX-OALUTQOASA-N", "inchi": "InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1", "smiles": "CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1"}, {"compound_id": 3232765, "pref_name": "3-PENTEN-2-ONE", "inchikey": "LABTWGUMFABVFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3-", "smiles": "C/C=CC(=O)C"}, {"compound_id": 3254517, "pref_name": "ISOPROPYL HEXANOATE", "inchikey": "JSHDAORXSNJOBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3", "smiles": "CCCCCC(=O)OC(C)C"}, {"compound_id": 3452110, "pref_name": "1-BENZYL-3-(4-METHYLPHENYL)-N'-QUINOLIN-2-YL-1HPYRAZOLE-5-CARBOHYDRAZIDE", "inchikey": "HYAYUBPEHJLQGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N5O/c1-19-11-13-22(14-12-19)24-17-25(32(31-24)18-20-7-3-2-4-8-20)27(33)30-29-26-16-15-21-9-5-6-10-23(21)28-26/h2-17H,18H2,1H3,(H,28,29)(H,30,33)", "smiles": "Cc1ccc(cc1)c2cc(C(=O)NNc3ccc4ccccc4n3)n(Cc5ccccc5)n2"}, {"compound_id": 3457980, "pref_name": "N-(5-(2-(5-(2-NITROBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "DMOMVDBNJWUUFJ-MAGWUSJRSA-N", "inchi": "InChI=1S/C29H22N6O6S2/c1-17-24(43-28(30-17)31-25(36)18-12-14-21(41-2)15-13-18)26(37)32-33-29-34(20-9-4-3-5-10-20)27(38)23(42-29)16-19-8-6-7-11-22(19)35(39)40/h3-16H,1-2H3,(H,32,37)(H,30,31,36)/b23-16-,33-29-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/S\\C(=C/c4ccccc4[N+](=O)[O-])\\C(=O)N3c5ccccc5"}, {"compound_id": 3247973, "pref_name": "8-BUTYL-5-ETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-SULFONIC ACID", "inchikey": "ZANYAOJPVAPRQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O3S/c1-3-5-6-13-8-7-12(4-2)15-10-9-14(11-16(13)15)20(17,18)19/h9-13H,3-8H2,1-2H3,(H,17,18,19)", "smiles": "O=S(=O)(O)c1ccc2c(c1)C(CCC2CC)CCCC"}, {"compound_id": 3216396, "pref_name": "DILLAPIOL", "inchikey": "LIKYNOPXHGPMIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3", "smiles": "COc1c(CC=C)cc2OCOc2c1OC"}, {"compound_id": 3453229, "pref_name": "ENDO-3,5-ANHYDRO-6,8-DIDEOXY-1,2-O-ISOPROPYLIDENE-ALPHA-D-XYLO-1,4-FURANO-7-ULOSE-DI-O-METHYL ACETAL", "inchikey": "PCBSJIFFYYLYEZ-OXKBGPBOSA-N", "inchi": "InChI=1S/C13H22O6/c1-12(2)18-10-9-8(17-11(10)19-12)7(16-9)6-13(3,14-4)15-5/h7-11H,6H2,1-5H3/t7?,8-,9+,10-,11-/m1/s1", "smiles": "COC(C)(CC1O[C@H]2[C@@H]1O[C@@H]3OC(C)(C)O[C@H]23)OC"}, {"compound_id": 3451265, "pref_name": "2-(3,5-DIBROMO-4-HYDROXYPHENYL)ETHYL BETA-D-GLUCOPYRANOSIDE", "inchikey": "YHYLQJYFRWGWBP-RGCYKPLRSA-N", "inchi": "InChI=1S/C14H18Br2O7/c15-7-3-6(4-8(16)10(7)18)1-2-22-14-13(21)12(20)11(19)9(5-17)23-14/h3-4,9,11-14,17-21H,1-2,5H2/t9-,11-,12+,13-,14-/m1/s1", "smiles": "OC[C@H]1O[C@@H](OCCc2cc(Br)c(O)c(Br)c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3437901, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-3-(2-NITROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "WLKUZKWAPPBQSV-NVQSTNCTSA-N", "inchi": "InChI=1S/C28H24ClN5O4/c1-38-22-13-11-19(12-14-22)23-18-26(32-15-4-5-16-32)33(21-8-6-7-20(29)17-21)28(35)27(23)31-30-24-9-2-3-10-25(24)34(36)37/h2-3,6-14,17-18H,4-5,15-16H2,1H3/b31-30+", "smiles": "COc1ccc(cc1)C2=C(N=Nc3ccccc3[N+](=O)[O-])C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3238556, "pref_name": "ALLYL STEARATE", "inchikey": "HPCIWDZYMSZAEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h4H,2-3,5-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC=C"}, {"compound_id": 2319485, "pref_name": "CAMOSTAT", "inchikey": "XASIMHXSUQUHLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)", "smiles": "CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1"}, {"compound_id": 3246843, "pref_name": "2-CYCLOPENTYL-4-NITROSOPHENOL", "inchikey": "CBCWWMWAAXQAPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c13-11-6-5-9(12-14)7-10(11)8-3-1-2-4-8/h5-8,13H,1-4H2", "smiles": "Oc1c(cc(cc1)N=O)C1CCCC1"}, {"compound_id": 3197824, "pref_name": "6-METHYLENE-2,10,10-TRIMETHYL-1-OXASPIRO[4.5]DEC-7-ENE", "inchikey": "DUPDJVDPPBFBPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3", "smiles": "CC1CCC2(O1)C(=C)C=CCC2(C)C"}, {"compound_id": 3195548, "pref_name": "4-HYDROXYPHENOBARBITAL", "inchikey": "IEPXMKJNWPXDBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)", "smiles": "CCC1(C(=O)NC(=O)NC1=O)c1ccc(O)cc1"}, {"compound_id": 2319053, "pref_name": "SRX246", "inchikey": "ZPKHVQNRKMCYGL-AFAPVMNMSA-N", "inchi": "InChI=1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,47,53)/b19-18+/t29-,35-,36-,37-,39+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1cccc(C(F)(F)F)c1"}, {"compound_id": 3448812, "pref_name": "2-(1H-BENZIMIDAZOL-2-YL)-5-(4-FLUOROBENZYLTHIO)-1,3,4-OXADIAZOLE", "inchikey": "KVLVFRIJJXIXFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11FN4OS/c17-11-7-5-10(6-8-11)9-23-16-21-20-15(22-16)14-18-12-3-1-2-4-13(12)19-14/h1-8H,9H2,(H,18,19)", "smiles": "Fc1ccc(CSc2oc(nn2)c3nc4ccccc4[nH]3)cc1"}, {"compound_id": 3208277, "pref_name": "BIFEPRAMIDE", "inchikey": "GXLWOFJVIBEMCS-UHFFFAOYSA-N", "inchi": "InChI=1/C21H28N2O/c1-4-23(5-2)16-15-22-21(24)17(3)18-11-13-20(14-12-18)19-9-7-6-8-10-19/h6-14,17H,4-5,15-16H2,1-3H3,(H,22,24)", "smiles": "O=C(NCCN(CC)CC)C(C=1C=CC(=CC1)C=2C=CC=CC2)C"}, {"compound_id": 3224655, "pref_name": "3,5,7,9,11,11-HEXACHLORO-2,2,3,4,4,5,6,6,7,8,8,9,10,10,11-PENTADECAFLUOROUNDECANOIC ACID", "inchikey": "RRGASYCLEKMGFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11HCl6F15O2/c12-3(20,2(18,19)1(33)34)7(24,25)4(13,21)8(26,27)5(14,22)9(28,29)6(15,23)10(30,31)11(16,17)32/h(H,33,34)", "smiles": "OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)Cl"}, {"compound_id": 3259528, "pref_name": "ECADOTRIL", "inchikey": "ODUOJXZPIYUATO-LJQANCHMSA-N", "inchi": "InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m1/s1", "smiles": "CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2;CC(=O)SC[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1"}, {"compound_id": 3256112, "pref_name": "1-[(5A,7A)-4,5-EPOXY-3,6-DIMETHOXY-17-METHYL-6,14-ETHENOMORPHINAN-7-YL]ETHANONE", "inchikey": "DGSADVAMZWFCMP-LLGZQOTFSA-N", "inchi": "InChI=1/C23H27NO4/c1-13(25)15-12-21-7-8-23(15,27-4)20-22(21)9-10-24(2)17(21)11-14-5-6-16(26-3)19(28-20)18(14)22/h5-8,15,17,20H,9-12H2,1-4H3", "smiles": "O=C(C)C1CC23C=CC1(OC)C4OC=5C(OC)=CC=C6C5C43CCN(C)C2C6"}, {"compound_id": 3247798, "pref_name": "20-(4-DODECYLPHENOXY)-3,6,9,12,15,18-HEXAOXAICOSAN-1-OL", "inchikey": "DBYCHBRPJCNLSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H58O8/c1-2-3-4-5-6-7-8-9-10-11-12-31-13-15-32(16-14-31)40-30-29-39-28-27-38-26-25-37-24-23-36-22-21-35-20-19-34-18-17-33/h13-16,33H,2-12,17-30H2,1H3", "smiles": "CCCCCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1"}, {"compound_id": 3460918, "pref_name": "9-O-DODECYL-BERBERINE", "inchikey": "QUMABAVFRFZKGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40NO4/c1-3-4-5-6-7-8-9-10-11-12-17-34-31-26-21-32-16-15-24-19-29-30(36-22-35-29)20-25(24)27(32)18-23(26)13-14-28(31)33-2/h13-14,18-21H,3-12,15-17,22H2,1-2H3/q+1", "smiles": "CCCCCCCCCCCCOc1c(OC)ccc2cc3c4cc5OCOc5cc4CC[n+]3cc12"}, {"compound_id": 3201219, "pref_name": "ANATOXIN A", "inchikey": "SGNXVBOIDPPRJJ-PSASIEDQSA-N", "inchi": "InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1", "smiles": "[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(C)=O"}, {"compound_id": 3255950, "pref_name": "IPSP", "inchikey": "KOTOUBGHZHWCCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21O3PS3/c1-6-16(10)7-15-13(14,11-8(2)3)12-9(4)5/h8-9H,6-7H2,1-5H3", "smiles": "CC[S](=O)CS[P](=S)(OC(C)C)OC(C)C"}, {"compound_id": 3221153, "pref_name": "CALCIUM OXIDE", "inchikey": "BRPQOXSCLDDYGP-UHFFFAOYSA-N", "inchi": "InChI=1S/Ca.O/q+2;-2", "smiles": "[O--].[Ca++]"}, {"compound_id": 3240092, "pref_name": "2-METHOXY-P-TOLYL ACETATE", "inchikey": "OMYVQMNBUXUYLM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O3/c1-7-4-5-9(13-8(2)11)10(6-7)12-3/h4-6H,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1OC)C)C"}, {"compound_id": 3256661, "pref_name": "LEUKOTOXIN", "inchikey": "FBUKMFOXMZRGRB-YFHOEESVSA-N", "inchi": "InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-", "smiles": "CCCCC/C=CCC1C(CCCCCCCC(=O)O)O1"}, {"compound_id": 3250554, "pref_name": "1-(2-PYRIDYL)CYCLOHEXAN-1-OL", "inchikey": "PLANJDCYAMHXKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO/c13-11(7-3-1-4-8-11)10-6-2-5-9-12-10/h2,5-6,9,13H,1,3-4,7-8H2", "smiles": "OC1(CCCCC1)c1ncccc1"}, {"compound_id": 3246131, "pref_name": "NICOTINE MET 20-468", "inchikey": "DIRFVGXJKNQUMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30ClN3O9/c1-25(22,9-3-5-13(25)11-4-2-8-23-10-11)20-17(30)15(28)16(29)18(34-20)19(31)24-12(21(32)33)6-7-14(26)27/h2,4,8,10,12-13,15-18,20,28-30H,3,5-7,9H2,1H3,(H,24,31)(H,26,27)(H,32,33)", "smiles": "N1(C3C(C(C(C(O3)C(NC(C(O)=O)CCC(O)=O)=O)O)O)O)(C(c2cnccc2)CCC1)(Cl)C"}, {"compound_id": 3218202, "pref_name": "REMACEMIDE", "inchikey": "YSGASDXSLKIKOD-KRWDZBQOSA-N", "inchi": "InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)/t17-/m0/s1", "smiles": "C[C@@](Cc1ccccc1)(NC(=O)CN)c1ccccc1"}, {"compound_id": 3226543, "pref_name": "NONYLAMINE", "inchikey": "FJDUDHYHRVPMJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N/c1-2-3-4-5-6-7-8-9-10/h2-10H2,1H3", "smiles": "CCCCCCCCCN"}, {"compound_id": 3231970, "pref_name": "4-(2-CYCLOHEXYLPHENOXY)ANILINE", "inchikey": "PLVQWNLOOHOANK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO/c19-15-10-12-16(13-11-15)20-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7,19H2", "smiles": "Nc1ccc(Oc2c(cccc2)C2CCCCC2)cc1"}, {"compound_id": 3258351, "pref_name": ".BETA.-ALANINE, N-[3-(ACETYLAMINO)-4-[(2,4-DINITROPHENYL)AZO]PHENYL]-N-(3-METHOXY-3-OXOPROPYL)-, METHYL ESTER", "inchikey": "FIIPIQBWGBRMTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N6O9/c1-14(29)23-19-12-15(26(10-8-21(30)36-2)11-9-22(31)37-3)4-6-17(19)24-25-18-7-5-16(27(32)33)13-20(18)28(34)35/h4-7,12-13H,8-11H2,1-3H3,(H,23,29)/b25-24+", "smiles": "COC(=O)CCN(CCC(=O)OC)c1cc(NC(=O)C)c(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3230467, "pref_name": "NON-3-ENYL ACETATE", "inchikey": "LRQNQAVSERJKNU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h7-8H,3-6,9-10H2,1-2H3", "smiles": "O=C(OCCC=CCCCCC)C"}, {"compound_id": 3254597, "pref_name": "2,2'-((2,2-BIS(CHLOROMETHYL)PROPANE-1,3-DIYL)BIS(OXY))BIS(5,5-DIMETHYL-1,3,2-DIOXAPHOSPHORINANE) 2,2'-DIOXIDE", "inchikey": "ILIAGSDZPCJDQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28Cl2O8P2/c1-13(2)7-20-26(18,21-8-13)24-11-15(5-16,6-17)12-25-27(19)22-9-14(3,4)10-23-27/h5-12H2,1-4H3", "smiles": "CC1(C)COP(=O)(OCC(CCl)(CCl)COP2(=O)OCC(C)(C)CO2)OC1"}, {"compound_id": 3230756, "pref_name": "4-(2,5-DIMETHYLCYCLOHEXYLIDENE)-2-BUTENAL", "inchikey": "GJCPNEBGQGWASY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-10-6-7-11(2)12(9-10)5-3-4-8-13/h3-5,8,10-11H,6-7,9H2,1-2H3", "smiles": "O=CC=CC=C1CC(C)CCC1C"}, {"compound_id": 3254160, "pref_name": "2,3-DIMETHYLCYCLOHEXAN-1-OL", "inchikey": "KMVFQKNNDPKWOX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-6-4-3-5-8(9)7(6)2/h6-9H,3-5H2,1-2H3", "smiles": "OC1CCCC(C)C1C"}, {"compound_id": 3196424, "pref_name": "3-(2-NAPHTHYL)-L-ALANINE", "inchikey": "JPZXHKDZASGCLU-LBPRGKRZSA-N", "inchi": "InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1", "smiles": "C1=CC=C2C=C(C=CC2=C1)CC(C(=O)O)N"}, {"compound_id": 3204320, "pref_name": "METHYL 2-(METHYLAMINO)BENZOATE", "inchikey": "GVOWHGSUZUUUDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3", "smiles": "CNc1ccccc1C(=O)OC"}, {"compound_id": 3223473, "pref_name": "BENZOIC ACID, 3-NITRO-, METHYL ESTER", "inchikey": "AXLYJLKKPUICKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1H3", "smiles": "COC(=O)c1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3229268, "pref_name": "ACETIC ACID, TRIFLUORO-, PHENYL ESTER", "inchikey": "DVCMYAIUSOSIQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F3O2/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h1-5H", "smiles": "FC(F)(F)C(=O)Oc1ccccc1"}, {"compound_id": 3248256, "pref_name": "METHYLCYCLOHEXYL MYRISTATE", "inchikey": "IDMRXFBHYKSOHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-14-17-20(22)23-21(2)18-15-13-16-19-21/h3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)OC1(C)CCCCC1"}, {"compound_id": 3209525, "pref_name": "PROPANAL, 2-OXO-, 1-OXIME", "inchikey": "OVGLVOLWBBGQHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3/b4-2-", "smiles": "CC(=O)/C=NO"}, {"compound_id": 3433353, "pref_name": "N-BENZOYL-N'-(4-HEPTAFLUOROISOPROPYLPHENYL)UREA", "inchikey": "OIJWUPDIPVAARH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F7N2O2/c18-15(16(19,20)21,17(22,23)24)11-6-8-12(9-7-11)25-14(28)26-13(27)10-4-2-1-3-5-10/h1-9H,(H2,25,26,27,28)", "smiles": "FC(F)(F)C(F)(c1ccc(NC(=O)NC(=O)c2ccccc2)cc1)C(F)(F)F"}, {"compound_id": 3243652, "pref_name": "BIS[2-(DIMETHYLAMINO)ETHYL] MALEATE", "inchikey": "HAHZVQOXFHJPOX-WAYWQWQTSA-N", "inchi": "InChI=1/C12H22N2O4/c1-13(2)7-9-17-11(15)5-6-12(16)18-10-8-14(3)4/h5-6H,7-10H2,1-4H3", "smiles": "O=C(OCCN(C)C)C=CC(=O)OCCN(C)C"}, {"compound_id": 3246194, "pref_name": "4-[METHYL[(NONAFLUOROBUTYL)SULFONYL]AMINO]BUTYL METHACRYLATE", "inchikey": "GJCCTHAVFKJHMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16F9NO4S/c1-8(2)9(24)27-7-5-4-6-23(3)28(25,26)13(21,22)11(16,17)10(14,15)12(18,19)20/h1,4-7H2,2-3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCOC(=O)C(=C)C"}, {"compound_id": 3433569, "pref_name": "3-(BENZYLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "AXEPDWCUTPUIJF-LVWGJNHUSA-N", "inchi": "InChI=1S/C23H34N4OS/c28-21-15-10-5-3-1-2-4-6-11-16-23(17-12-18-24-21)27-26-22(29-23)25-19-20-13-8-7-9-14-20/h7-9,13-14H,1-6,10-12,15-19H2,(H,24,28)/b25-22-", "smiles": "O=C1CCCCCCCCCCC2(CCCN1)S\\C(=N/Cc3ccccc3)\\N=N2"}, {"compound_id": 3255394, "pref_name": "4,5-DIMETHYLTHIAZOLE", "inchikey": "UWSONZCNXUSTKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3", "smiles": "Cc1c(C)ncs1"}, {"compound_id": 3435608, "pref_name": "(E)-METHYL 2-(2-((3-(4-TERT-BUTYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "NQQWRMDHXDBIHG-WEMUOSSPSA-N", "inchi": "InChI=1S/C26H31N3O4/c1-17-22(18-12-14-20(15-13-18)26(2,3)4)27-29(5)24(17)33-16-19-10-8-9-11-21(19)23(28-32-7)25(30)31-6/h8-15H,16H2,1-7H3/b28-23+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(cc3)C(C)(C)C"}, {"compound_id": 3245267, "pref_name": "DO CARPAMINE", "inchikey": "ZLVMAMIPILWYHQ-INIZCTEOSA-N", "inchi": "InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)/t16-/m0/s1", "smiles": "CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC"}, {"compound_id": 3215363, "pref_name": "6-METHYLOCTAN-1-OL", "inchikey": "WWRGKAMABZHMCN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-3-9(2)7-5-4-6-8-10/h9-10H,3-8H2,1-2H3", "smiles": "OCCCCCC(C)CC"}, {"compound_id": 3458601, "pref_name": "2-([5-MERCAPTO-4-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOL-3-YL)METHYLTHIO]-3-PHENETHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "WBGDCYGWXKMCNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23N5O2S2/c1-33-20-13-11-19(12-14-20)31-23(28-29-25(31)34)17-35-26-27-22-10-6-5-9-21(22)24(32)30(26)16-15-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,29,34)", "smiles": "COc1ccc(cc1)n2c(S)nnc2CSC3=Nc4ccccc4C(=O)N3CCc5ccccc5"}, {"compound_id": 3446646, "pref_name": "2,2-DICHLORO-1-ISOPROPYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)CYCLOPROPANECARBOXAMIDE", "inchikey": "MPNVWWBCRLOSON-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Cl2F3N3OS/c1-4(2)8(3-9(8,11)12)5(19)16-7-18-17-6(20-7)10(13,14)15/h4H,3H2,1-2H3,(H,16,18,19)", "smiles": "CC(C)C1(CC1(Cl)Cl)C(=O)Nc2nnc(s2)C(F)(F)F"}, {"compound_id": 3207111, "pref_name": "MONOMETHYL SUCCINATE", "inchikey": "JDRMYOQETPMYQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)", "smiles": "COC(=O)CCC(=O)O"}, {"compound_id": 3201646, "pref_name": "2-BUTENEDIOIC ACID (2E)-, DI-2-PROPENYL ESTER", "inchikey": "ZPOLOEWJWXZUSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-6H,1-2,7-8H2/b6-5+", "smiles": "C=CCOC(=O)/C=C/C(=O)OCC=C"}, {"compound_id": 3444847, "pref_name": "4-(4-(HEXYLOXY)PHENYL)-3-HEPTYL-4H-1,2,4-TRIAZOLE", "inchikey": "HIJUJUKWMBUHSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33N3O/c1-3-5-7-9-10-12-21-23-22-18-24(21)19-13-15-20(16-14-19)25-17-11-8-6-4-2/h13-16,18H,3-12,17H2,1-2H3", "smiles": "CCCCCCCc1nncn1c2ccc(OCCCCCC)cc2"}, {"compound_id": 3229538, "pref_name": "METHYL 1,6-DIMETHYL-5-(1-METHYLVINYL)BICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLATE", "inchikey": "QGLOTHQLJUMRHT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O2/c1-8(2)12-9(3)14(4)7-10(12)6-11(14)13(15)16-5/h10-11H,1,6-7H2,2-5H3", "smiles": "O=C(OC)C1CC2C(C(=C)C)=C(C)C1(C)C2"}, {"compound_id": 3197181, "pref_name": "3-MERCAPTO-3-METHYLBUTYL FORMATE", "inchikey": "VTAPYUYITKYXJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3", "smiles": "CC(C)(CCOC=O)S;CC(C)(S)CCOC=O"}, {"compound_id": 2124160, "pref_name": "HEXACHLOROPHENE", "inchikey": "ACGUYXCXAPNIKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2", "smiles": "Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl"}, {"compound_id": 3444419, "pref_name": "2-(2-AMINO-9-(PHENYLSULFONYL)-9H-PURIN-6-YLAMINO)-N-(5-METHOXYBENZO[D]THIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "OFAJZFFGWOZRON-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N9O4S3/c1-35-12-7-8-15-14(9-12)26-22(37-15)30-21(36)27-16(32)10-24-18-17-19(29-20(23)28-18)31(11-25-17)38(33,34)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H3,23,24,28,29)(H2,26,27,30,32,36)", "smiles": "COc1ccc2sc(NC(=S)NC(=O)CNc3nc(N)nc4c3ncn4S(=O)(=O)c5ccccc5)nc2c1"}, {"compound_id": 3242719, "pref_name": "BENMOXIN", "inchikey": "BEWNZPMDJIGBED-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-17-15(18)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,17,18)", "smiles": "O=C(NNC(C=1C=CC=CC1)C)C=2C=CC=CC2"}, {"compound_id": 3229742, "pref_name": "N-{[3-(2H-BENZOTRIAZOL-2-YL)-2-HYDROXY-5-(2,4,4-TRIMETHYLPENTAN-2-YL)PHENYL]METHYL}-2-METHYLPROP-2-ENAMIDE", "inchikey": "PUKBPIIUNNWYDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N4O2/c1-16(2)23(31)26-14-17-12-18(25(6,7)15-24(3,4)5)13-21(22(17)30)29-27-19-10-8-9-11-20(19)28-29/h8-13,30H,1,14-15H2,2-7H3,(H,26,31)", "smiles": "CC(=C)C(=O)NCc1cc(cc(c1O)-n1nc2ccccc2n1)C(C)(C)CC(C)(C)C"}, {"compound_id": 3228408, "pref_name": "3-METHYLPENT-3-EN-2-ONE", "inchikey": "ZAMCMCQRTZKGDX-UHFFFAOYSA-N", "smiles": "CC=C(C)C(C)=O"}, {"compound_id": 3247454, "pref_name": "2-[(6-NITRO-1,1-DIOXO-2,3-DIHYDRO-1H-1-BENZOTHIOPHEN-3-YL)SULFANYL]ACETOHYDRAZIDE", "inchikey": "OAAWZHMRILBKGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O5S2/c11-12-10(14)4-19-8-5-20(17,18)9-3-6(13(15)16)1-2-7(8)9/h1-3,8H,4-5,11H2,(H,12,14)", "smiles": "NN=C(CSC1CS(=O)(=O)c2c1ccc(c2)N(=O)=O)O"}, {"compound_id": 3230203, "pref_name": "STEAROYL LACTIC ACID", "inchikey": "KHICUSAUSRBPJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27/h20-21H,4-19H2,1-3H3,(H,26,27)", "smiles": "[Ca++].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O.CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O"}, {"compound_id": 3221786, "pref_name": "MESULFENFOS", "inchikey": "DLAPIMGBBDILHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3", "smiles": "CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)C"}, {"compound_id": 3439976, "pref_name": "4-(4-(CYCLOPROPYLAMINO)-6-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE", "inchikey": "FBLCVXHCPSBTSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N7O2/c1-30-18-5-3-2-4-17(18)19(12-20(30)31)32-23-28-21(27-22(29-23)26-16-10-11-16)25-15-8-6-14(13-24)7-9-15/h2-9,12,16H,10-11H2,1H3,(H2,25,26,27,28,29)", "smiles": "CN1C(=O)C=C(Oc2nc(NC3CC3)nc(Nc4ccc(cc4)C#N)n2)c5ccccc15"}, {"compound_id": 3228858, "pref_name": "3,4,4-TRIMETHYLOXAZOLIDINE", "inchikey": "VJMGCRKBPXGKAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO/c1-6(2)4-8-5-7(6)3/h4-5H2,1-3H3", "smiles": "CN1COCC1(C)C"}, {"compound_id": 3460474, "pref_name": "9-ISOPROPYL-6-(1-METHYL-1H-TETRAZOL-5-YLTHIO)-9H-PURINE", "inchikey": "DNBHMPDJZZDLPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N8S/c1-6(2)18-5-13-7-8(18)11-4-12-9(7)19-10-14-15-16-17(10)3/h4-6H,1-3H3", "smiles": "CC(C)n1cnc2c(Sc3nnnn3C)ncnc12"}, {"compound_id": 3432118, "pref_name": "2-[2-(4-CHLORO-PHENYL)-VINYL]-5-NITRO-1H-BENZIMIDAZOLE ", "inchikey": "CCEZORMUHXOROV-FPYGCLRLSA-N", "inchi": "InChI=1S/C15H10ClN3O2/c16-11-4-1-10(2-5-11)3-8-15-17-13-7-6-12(19(20)21)9-14(13)18-15/h1-9H,(H,17,18)/b8-3+", "smiles": "[O-][N+](=O)c1ccc2[nH]c(\\C=C\\c3ccc(Cl)cc3)nc2c1"}, {"compound_id": 3206791, "pref_name": "1,2-BIS(2,4,6-TRIBROMOPHENOXY)ETHANE", "inchikey": "YATIGPZCMOYEGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Br6O2/c15-7-3-9(17)13(10(18)4-7)21-1-2-22-14-11(19)5-8(16)6-12(14)20/h3-6H,1-2H2", "smiles": "Brc1cc(Br)c(OCCOc2c(Br)cc(Br)cc2Br)c(Br)c1"}, {"compound_id": 2125458, "pref_name": "TIAGABINE HYDROCHLORIDE", "inchikey": "YUKARLAABCGMCN-PKLMIRHRSA-N", "inchi": "InChI=1S/C20H25NO2S2.ClH/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);1H/t16-;/m1./s1", "smiles": "Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl"}, {"compound_id": 3219315, "pref_name": "INAPERISONE", "inchikey": "VNFAARJCGSAROU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO/c1-3-14-6-8-15(9-7-14)16(18)13(2)12-17-10-4-5-11-17/h6-9,13H,3-5,10-12H2,1-2H3", "smiles": "[H+].[Cl-].CCc1ccc(cc1)C(=O)C(C)CN2CCCC2"}, {"compound_id": 3240085, "pref_name": "4-(2-NITROBUTYL)MORPHOLINE", "inchikey": "GQHVWDKJTDUZRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O3/c1-2-8(10(11)12)7-9-3-5-13-6-4-9/h8H,2-7H2,1H3", "smiles": "CCC(CN1CCOCC1)[N+]([O-])=O"}, {"compound_id": 3205449, "pref_name": "SODIUM BIS[(3-CHLORO-2-HYDROXY-5-NONYLPHENYL)METHANOLATO(2-)]BORATE(1-)", "inchikey": "AZPZEZCXRXNQMG-UHFFFAOYSA-M", "inchi": "InChI=1/C32H47BCl2O4.Na/c1-3-5-7-9-11-13-15-17-25-19-27(31(36)29(34)21-25)23-37-33-38-24-28-20-26(22-30(35)32(28)39-33)18-16-14-12-10-8-6-4-2;/h19-22,36H,3-18,23-24H2,1-2H3;/q;+1/p-1", "smiles": "CCCCCCCCCc1cc(Cl)c(O[Na])c(COB2OCc3cc(CCCCCCCCC)cc(Cl)c3O2)c1"}, {"compound_id": 3427901, "pref_name": "5-(2-CHLORO-4-FLUORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-7-(PIPERIDIN-4-YLOXY)-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "PAIUNIRTUIJSDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21Cl3FN3O2/c26-20-2-1-3-21(27)24(20)32-23-12-16(34-15-6-8-30-9-7-15)11-18(19(23)13-31-25(32)33)17-5-4-14(29)10-22(17)28/h1-5,10-12,15,30H,6-9,13H2,(H,31,33)", "smiles": "Fc1ccc(c(Cl)c1)c2cc(OC3CCNCC3)cc4N(C(=O)NCc24)c5c(Cl)cccc5Cl"}, {"compound_id": 3256151, "pref_name": "DIOFENOLAN (I)", "inchikey": "ZDOOQPFIGYHZFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O4/c1-2-18-20-13-17(22-18)12-19-14-8-10-16(11-9-14)21-15-6-4-3-5-7-15/h3-11,17-18H,2,12-13H2,1H3", "smiles": "CCC1OCC(COC2=CC=C(OC3=CC=CC=C3)C=C2)O1"}, {"compound_id": 3256380, "pref_name": "4-OCTYLANILINE", "inchikey": "ORKQJTBYQZITLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12H,2-8,15H2,1H3", "smiles": "CCCCCCCCc1ccc(N)cc1"}, {"compound_id": 3212556, "pref_name": "8-BROMOOCT-1-ENE", "inchikey": "SNMOMUYLFLGQQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15Br/c1-2-3-4-5-6-7-8-9/h2H,1,3-8H2", "smiles": "BrCCCCCCC=C"}, {"compound_id": 3437244, "pref_name": "N-HYDROXY-3-(4-((2,4,5-TRIISOPROPYLPHENYL)METHYLSULFONAMIDO)PHENYL)ACRYLAMIDE", "inchikey": "OMGCLJKAFKNFTA-XFXZXTDPSA-N", "inchi": "InChI=1S/C25H34N2O4S/c1-16(2)22-14-24(18(5)6)23(17(3)4)13-20(22)15-32(30,31)27-21-10-7-19(8-11-21)9-12-25(28)26-29/h7-14,16-18,27,29H,15H2,1-6H3,(H,26,28)/b12-9-", "smiles": "CC(C)c1cc(C(C)C)c(cc1CS(=O)(=O)Nc2ccc(\\C=C/C(=O)NO)cc2)C(C)C"}, {"compound_id": 3222410, "pref_name": "N-[3-(DIMETHYLAMINO)PROPYL]-C-HYDROXYOCTADECAN-1-AMIDE", "inchikey": "YAAXNJAZBSQMEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48N2O2/c1-25(2)21-18-20-24-23(27)19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-26/h26H,3-22H2,1-2H3,(H,24,27)", "smiles": "CN(C)CCCNC(=O)CCCCCCCCCCCCCCCCCO"}, {"compound_id": 3235197, "pref_name": "1,3-BENZENEDICARBONITRILE", "inchikey": "LAQPNDIUHRHNCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H", "smiles": "N#Cc1cc(ccc1)C#N"}, {"compound_id": 3230543, "pref_name": "ETHYL 4-ETHOXY-3-OXOBUTYRATE", "inchikey": "RQCOPVYEHVOEMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-3-11-6-7(9)5-8(10)12-4-2/h3-6H2,1-2H3", "smiles": "CCOCC(=O)CC(=O)OCC"}, {"compound_id": 3434549, "pref_name": "N-(1-(2-CHLOROPHENYL)-2-(CYCLOHEXYLAMINO)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "IRNYBYKNADMDFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClFN4O2S/c1-15-12-13-18(14-21(15)27)31(25(33)22-16(2)34-30-29-22)23(19-10-6-7-11-20(19)26)24(32)28-17-8-4-3-5-9-17/h6-7,10-14,17,23H,3-5,8-9H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccccc3Cl)C(=O)c4nnsc4C"}, {"compound_id": 3250194, "pref_name": "BENZAMIDE, N,N-BIS(2-HYDROXYETHYL)-", "inchikey": "LOTWRKOXHCMWDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c13-8-6-12(7-9-14)11(15)10-4-2-1-3-5-10/h1-5,13-14H,6-9H2", "smiles": "OCCN(CCO)C(=O)c1ccccc1"}, {"compound_id": 3241455, "pref_name": "DIMETHYLTHIANTHRENE", "inchikey": "XWTUFPFWNHRJNF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12S2/c1-9-7-8-13-14(10(9)2)16-12-6-4-3-5-11(12)15-13/h3-8H,1-2H3", "smiles": "S1C=2C=CC=CC2SC=3C1=CC=C(C3C)C"}, {"compound_id": 3213440, "pref_name": "PHENYL 4-AMINOSALICYLATE", "inchikey": "DNVVZWSVACQWJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2", "smiles": "Nc1cc(O)c(cc1)C(=O)Oc1ccccc1"}, {"compound_id": 2320611, "pref_name": "ELENBECESTAT", "inchikey": "AACUJFVOHGRMTR-DPXNYUHVSA-N", "inchi": "InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1", "smiles": "C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SC[C@H]12"}, {"compound_id": 3258385, "pref_name": "((5-(ACETYLAMINO)-4-((2-BROMO-4,6-DINITROPHENYL)AZO)-2-ETHOXYPHENYL)IMINO)DI-2,1-ETHANEDIYL BIS(CHLOROACETATE)", "inchikey": "KKRKAZCBHKJVEY-QVIHXGFCSA-N", "inchi": "InChI=1S/C24H25BrCl2N6O10/c1-3-41-21-11-18(29-30-24-16(25)8-15(32(37)38)9-20(24)33(39)40)17(28-14(2)34)10-19(21)31(4-6-42-22(35)12-26)5-7-43-23(36)13-27/h8-11H,3-7,12-13H2,1-2H3,(H,28,34)/b30-29+", "smiles": "CCOc1c(cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1Br)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)CCl)CCOC(=O)CCl"}, {"compound_id": 3447857, "pref_name": "ETHYL 4-(2-(P-TOLYLOXY)HEXYLOXY)BENZOATE", "inchikey": "FOWOENOZRFMQMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O4/c1-4-6-7-21(26-20-12-8-17(3)9-13-20)16-25-19-14-10-18(11-15-19)22(23)24-5-2/h8-15,21H,4-7,16H2,1-3H3", "smiles": "CCCCC(COc1ccc(cc1)C(=O)OCC)Oc2ccc(C)cc2"}, {"compound_id": 3448926, "pref_name": "PROPYLEUGENOL", "inchikey": "ORCYFVZXLWZLMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-4-6-11-7-8-12(15-9-5-2)13(10-11)14-3/h4,7-8,10H,1,5-6,9H2,2-3H3", "smiles": "CCCOc1ccc(CC=C)cc1OC"}, {"compound_id": 3204647, "pref_name": "PHENOL, 2,6-BIS(1,1-DIMETHYLETHYL)-4-NITROSO-", "inchikey": "JLOKPJOOVQELMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-13(2,3)10-7-9(15-17)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3", "smiles": "CC(C)(C)c1cc(cc(c1O)C(C)(C)C)N=O"}, {"compound_id": 3221504, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 12 EO", "inchikey": "SQHPYKUHWAMLHQ-OUKQBFOZSA-N", "inchi": "InChI=1S/C42H85NO12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-37-39-54-41-42-55-40-38-53-36-34-51-32-30-49-28-26-47-24-22-45-20-18-43/h12-13H,2-11,14-43H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3255849, "pref_name": "2,3-DICHLORODIBENZOFURAN", "inchikey": "GETJJZZRPQFSFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O/c13-9-5-8-7-3-1-2-4-11(7)15-12(8)6-10(9)14/h1-6H", "smiles": "ClC1=C(Cl)C=C2C(OC3=CC=CC=C23)=C1;Clc1cc2oc3ccccc3c2cc1Cl"}, {"compound_id": 3209842, "pref_name": "HYDRACRYLIC ACID", "inchikey": "ALRHLSYJTWAHJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)", "smiles": "OCCC(=O)O"}, {"compound_id": 3443323, "pref_name": "N-(DIPHENYLMETHYLENE)(PYRIDIN-3-YL)METHANAMINE", "inchikey": "CPEGDIGUUSEGQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2/c1-3-9-17(10-4-1)19(18-11-5-2-6-12-18)21-15-16-8-7-13-20-14-16/h1-14H,15H2", "smiles": "C(N=C(c1ccccc1)c2ccccc2)c3cccnc3"}, {"compound_id": 3247444, "pref_name": "FUDOSTEINE", "inchikey": "KINWYTAUPKOPCQ-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1", "smiles": "N[C@@H](CSCCCO)C(O)=O"}, {"compound_id": 3204073, "pref_name": "METHYLECGONIDINE", "inchikey": "MPSNEAHFGOEKBI-VXNVDRBHSA-N", "inchi": "InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m1/s1", "smiles": "COC(=O)C1=CC[C@@H]2CC[C@H]1N2C"}, {"compound_id": 3223682, "pref_name": "(17\u0391)-17-HYDROXY-3-OXOANDROSTA-4,9(11)-DIENE-17-CARBONITRILE", "inchikey": "WAYJZBKPYHUYKH-HTDHLNIYSA-N", "inchi": "InChI=1S/C20H25NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h6,11,15,17,23H,3-5,7-10H2,1-2H3/t15-,17+,18+,19+,20+/m1/s1", "smiles": "C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C#N"}, {"compound_id": 3253414, "pref_name": "2H-BENZIMIDAZOL-2-ONE, 5-AMINO-1,3-DIHYDRO-", "inchikey": "BCXSVFBDMPSKPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)", "smiles": "Nc1ccc2[nH]c(=O)[nH]c2c1"}, {"compound_id": 3204207, "pref_name": "CIS-OCTAHYDRO-4A(2H)-NAPHTHYL ACETATE", "inchikey": "COHJFBQTCBAHIJ-HAQNSBGRSA-N", "inchi": "InChI=1/C12H20O2/c1-10(13)14-12-8-4-2-6-11(12)7-3-5-9-12/h11H,2-9H2,1H3", "smiles": "O=C(OC12CCCCC2CCCC1)C"}, {"compound_id": 3194338, "pref_name": "PROPANE, 2-IODO-2-METHYL-", "inchikey": "ANGGPYSFTXVERY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9I/c1-4(2,3)5/h1-3H3", "smiles": "CC(C)(C)I"}, {"compound_id": 3456166, "pref_name": "1-METHYL-N-(2-CHLOROPYRIDIN-4-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "IOEGACKRWCODTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClF3N4O/c1-19-5-7(9(18-19)11(13,14)15)10(20)17-6-2-3-16-8(12)4-6/h2-5H,1H3,(H,16,17,20)", "smiles": "Cn1cc(C(=O)Nc2ccnc(Cl)c2)c(n1)C(F)(F)F"}, {"compound_id": 3220979, "pref_name": "ETHYL 3-(M-AMINOPHENYL)PROPIONATE", "inchikey": "CUNKFKQHEJGIIB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO2/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h3-5,8H,2,6-7,12H2,1H3", "smiles": "O=C(OCC)CCC=1C=CC=C(N)C1"}, {"compound_id": 3426650, "pref_name": "1-PHENYL-9H-BETA-CARBOLINE-3-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "SPYRHCLAUAASCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N2O2/c1-23-19(22)16-11-14-13-9-5-6-10-15(13)20-18(14)17(21-16)12-7-3-2-4-8-12/h2-11,20H,1H3", "smiles": "COC(=O)c1cc2c3ccccc3[nH]c2c(n1)c4ccccc4"}, {"compound_id": 3197726, "pref_name": "(2H7)ANILINE", "inchikey": "PAYRUJLWNCNPSJ-LQHBDRBESA-N", "inchi": "InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i1D,2D,3D,4D,5D/hD2", "smiles": "N([2H])([2H])c1c([2H])c([2H])c([2H])c([2H])c1[2H]"}, {"compound_id": 3434650, "pref_name": "N'-TERT-BUTYL-2,2,4-TRIMETHYL-N'-(4-NITROBENZOYL)-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "UBVKDPDUIBSXTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O5/c1-14-17(11-12-19-18(14)13-23(5,6)31-19)20(27)24-25(22(2,3)4)21(28)15-7-9-16(10-8-15)26(29)30/h7-12H,13H2,1-6H3,(H,24,27)", "smiles": "Cc1c2CC(C)(C)Oc2ccc1C(=O)NN(C(=O)c3ccc(cc3)[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 3453295, "pref_name": "2-(3,4-DICHLOROPHENYL)-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "NPRJQPNAKMSURV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14Cl2N2S2/c1-17(2)10-6-18-13(8-16,19-7-10)9-3-4-11(14)12(15)5-9/h3-5,10H,6-7H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2ccc(Cl)c(Cl)c2"}, {"compound_id": 2126735, "pref_name": "FLORTAUCIPIR", "inchikey": "GETAAWDSFUCLBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H", "smiles": "Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1"}, {"compound_id": 2319299, "pref_name": "AMBENONIUM", "inchikey": "OMHBPUNFVFNHJK-UHFFFAOYSA-P", "inchi": "InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2", "smiles": "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl"}, {"compound_id": 3255317, "pref_name": "5-CHLORO-2,4,6-TRIFLUOROPYRIMIDINE", "inchikey": "GOYNRDSJTYLXBU-UHFFFAOYSA-N", "inchi": "InChI=1/C4ClF3N2/c5-1-2(6)9-4(8)10-3(1)7", "smiles": "FC=1N=C(F)C(Cl)=C(F)N1"}, {"compound_id": 3234281, "pref_name": "DIPOTASSIUM 3,3'-METHYLENEBISNAPHTHALENE-2-SULPHONATE", "inchikey": "DMAKIGMBSNIBDJ-UHFFFAOYSA-L", "inchi": "InChI=1/C21H16O6S2.2K/c22-28(23,24)20-12-16-7-3-1-5-14(16)9-18(20)11-19-10-15-6-2-4-8-17(15)13-21(19)29(25,26)27;;/h1-10,12-13H,11H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2", "smiles": "[K+].[K+].O=S(=O)([O-])C1=CC=2C=CC=CC2C=C1CC3=CC=4C=CC=CC4C=C3S(=O)(=O)[O-]"}, {"compound_id": 3196920, "pref_name": "1,2-EPOXYDECANE", "inchikey": "AAMHBRRZYSORSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-10-9-11-10/h10H,2-9H2,1H3", "smiles": "CCCCCCCCC1CO1"}, {"compound_id": 3220587, "pref_name": "ETHYL 4-HYDROXY-2H-1,2-BENZOTHIAZINE-3-CARBOXYLATE 1,1-DIOXIDE", "inchikey": "KHQMRIBGVBXDMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO5S/c1-2-17-11(14)9-10(13)7-5-3-4-6-8(7)18(15,16)12-9/h3-6,12-13H,2H2,1H3", "smiles": "CCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1"}, {"compound_id": 2321374, "pref_name": "OMBRABULIN", "inchikey": "IXWNTLSTOZFSCM-YVACAVLKSA-N", "inchi": "InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1", "smiles": "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO"}, {"compound_id": 3251715, "pref_name": "DIAMMONIUM GLYCYRRHIZINATE", "inchikey": "SPPIIOPGDLITJE-VLQRKCJKSA-N", "inchi": "InChI=1S/C42H62O16.2H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);2*1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1", "smiles": "N.N.CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O"}, {"compound_id": 3232796, "pref_name": "6-CHLORO-9-[5-(DIETHYLAMINO)PENTAN-2-YLAMINO]ACRIDIN-2-OL", "inchikey": "YKEDRCDYDREDNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28ClN3O/c1-4-26(5-2)12-6-7-15(3)24-22-18-10-8-16(23)13-21(18)25-20-11-9-17(27)14-19(20)22/h8-11,13-15,27H,4-7,12H2,1-3H3,(H,24,25)", "smiles": "CCN(CC)CCCC(C)N=c1c2ccc(cc2[nH]c2ccc(cc12)O)Cl"}, {"compound_id": 3453598, "pref_name": "(Z)-2,4,6-TRIBROMO-N-(OXAZOLIDIN-2-YLIDENE)ANILINE", "inchikey": "DUMALGCLWDWASF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Br3N2O/c10-5-3-6(11)8(7(12)4-5)14-9-13-1-2-15-9/h3-4H,1-2H2,(H,13,14)", "smiles": "Brc1cc(Br)c(\\N=C/2\\NCCO2)c(Br)c1"}, {"compound_id": 3435941, "pref_name": "4-(5-AMINO-3-PHENYL-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "LTJYLJXQZYWCOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2S/c16-15-10-14(11-4-2-1-3-5-11)18-19(15)12-6-8-13(9-7-12)22(17,20)21/h1-10H,16H2,(H2,17,20,21)", "smiles": "Nc1cc(nn1c2ccc(cc2)S(=O)(=O)N)c3ccccc3"}, {"compound_id": 3239546, "pref_name": "3,4-DIHYDRO-2H-PHENANTHREN-1-ONE", "inchikey": "KBARGPSSEIXDQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-2,4-5,8-9H,3,6-7H2", "smiles": "O=C1CCCc2c1ccc1ccccc21"}, {"compound_id": 3203655, "pref_name": "TRIFLUOROMETHANESULFONIC ACID", "inchikey": "ITMCEJHCFYSIIV-UHFFFAOYSA-N", "inchi": "InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)", "smiles": "OS(=O)(=O)C(F)(F)F"}, {"compound_id": 3242646, "pref_name": "DI-P-TOLYLCARBODIIMIDE", "inchikey": "BOSWPVRACYJBSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,1-2H3", "smiles": "Cc1ccc(cc1)N=C=Nc1ccc(C)cc1"}, {"compound_id": 3210474, "pref_name": "BUTANOIC ACID, 3-OXO-, BUTYL ESTER", "inchikey": "REIYHFWZISXFKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3", "smiles": "CCCCOC(=O)CC(=O)C"}, {"compound_id": 3218581, "pref_name": "HEXYL 2-METHYLBUTANOATE", "inchikey": "YUECNVSODFDKOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3", "smiles": "CCCCCCOC(=O)C(C)CC"}, {"compound_id": 3250138, "pref_name": "2-(1,1-DIMETHYL-2-PHENYLETHYL)-5,5-DIMETHYL-1,3-DIOXANE", "inchikey": "XWTCEZISKNEYKD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O2/c1-15(2)11-17-14(18-12-15)16(3,4)10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3", "smiles": "O1CC(C)(C)COC1C(C)(C)CC=2C=CC=CC2"}, {"compound_id": 3459609, "pref_name": "2-AMINO-4-[2-(4-METHOXYPHENOXY)QUINOLIN-3-YL]-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "HVJQSAMZXBBXKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N3O4/c1-31-16-9-11-17(12-10-16)32-26-18(13-15-5-2-3-6-20(15)29-26)23-19(14-27)25(28)33-22-8-4-7-21(30)24(22)23/h2-3,5-6,9-13,23H,4,7-8,28H2,1H3", "smiles": "COc1ccc(Oc2nc3ccccc3cc2C4C(=C(N)OC5=C4C(=O)CCC5)C#N)cc1"}, {"compound_id": 3204949, "pref_name": "N-(N-(N-(N-GLYCYLGLYCYL)GLYCYL)GLYCYL)GLYCINE", "inchikey": "MXHCPCSDRGLRER-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N5O6/c11-1-6(16)12-2-7(17)13-3-8(18)14-4-9(19)15-5-10(20)21/h1-5,11H2,(H,12,16)(H,13,17)(H,14,18)(H,15,19)(H,20,21)", "smiles": "NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O"}, {"compound_id": 3256081, "pref_name": "HEXANOIC ACID, 3-HYDROXY-, ETHYL ESTER", "inchikey": "LYRIITRHDCNUHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3", "smiles": "CCCC(O)CC(=O)OCC"}, {"compound_id": 3253750, "pref_name": "BUTANOIC ACID, 4,4'-DITHIOBIS-", "inchikey": "YYSCJLLOWOUSHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)", "smiles": "[O-]C(=O)CCCSSCCCC(=O)[O-]"}, {"compound_id": 3202662, "pref_name": "5,6-DIMETHOXYPHTHALALDEHYDIC ACID", "inchikey": "HVXXOIGTXJOVON-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13)", "smiles": "O=CC1=CC=C(OC)C(OC)=C1C(=O)O"}, {"compound_id": 3230737, "pref_name": "3-DOCOSENYLSUCCINIC ANHYDRIDE", "inchikey": "WYSMQSIDRZXTBU-UHFFFAOYSA-N", "inchi": "InChI=1/C26H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25(27)29-26(24)28/h21-22,24H,2-20,23H2,1H3", "smiles": "O=C1OC(=O)C(C=CCCCCCCCCCCCCCCCCCCCC)C1"}, {"compound_id": 3196425, "pref_name": "N-CARBAMOYLLORCASERIN", "inchikey": "IBYCTQTUVCNSJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClNO2/c1-8-7-14(12(15)16)5-4-9-2-3-10(13)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)", "smiles": "CC1CN(CCc2ccc(cc12)Cl)C(=O)O"}, {"compound_id": 3454810, "pref_name": "8-FLUORO-1,1-DIMETHYL-5,7-DINITRO-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "FHLZFDUALJABKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13FN2O4/c1-12(2)5-3-4-7-8(14(16)17)6-9(15(18)19)11(13)10(7)12/h6H,3-5H2,1-2H3", "smiles": "CC1(C)CCCc2c(cc(c(F)c12)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3205287, "pref_name": "DIMETHYL METHYLPHOSPHONATE", "inchikey": "VONWDASPFIQPDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3", "smiles": "COP(C)(=O)OC"}, {"compound_id": 3246943, "pref_name": "CARBAZERAN", "inchikey": "QJGVXJYGDBSPSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N4O4/c1-4-19-18(23)26-13-5-7-22(8-6-13)17-14-10-16(25-3)15(24-2)9-12(14)11-20-21-17/h9-11,13H,4-8H2,1-3H3,(H,19,23)", "smiles": "CCNC(=O)OC1CCN(CC1)c2nncc3cc(OC)c(OC)cc23"}, {"compound_id": 3227127, "pref_name": "2-[[4-[(2,5-DICHLOROPHENYL)AZO]-3-METHYLPHENYL]ETHYLAMINO]ETHANOL", "inchikey": "LPTYKUABXWKEEE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19Cl2N3O/c1-3-22(8-9-23)14-5-7-16(12(2)10-14)20-21-17-11-13(18)4-6-15(17)19/h4-7,10-11,23H,3,8-9H2,1-2H3", "smiles": "ClC1=CC=C(Cl)C(N=NC2=CC=C(C=C2C)N(CC)CCO)=C1"}, {"compound_id": 3443710, "pref_name": "8-FLUORO-4-METHYL-1H-CYCLOPENTA[C]QUINOLINE-1,3(2H)-DIONE", "inchikey": "HEDZVPRONHQVAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8FNO2/c1-6-12-10(16)5-11(17)13(12)8-4-7(14)2-3-9(8)15-6/h2-4H,5H2,1H3", "smiles": "Cc1nc2ccc(F)cc2c3C(=O)CC(=O)c13"}, {"compound_id": 3229679, "pref_name": "PENTACHLORONAPTHALENE (PCN 54)", "inchikey": "MKCASBPTHPJCDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H3Cl5/c11-6-1-4-2-8(13)10(15)9(14)5(4)3-7(6)12/h1-3H", "smiles": "ClC1=C(Cl)C(Cl)=CC2=CC(Cl)=C(Cl)C=C21"}, {"compound_id": 3194508, "pref_name": "3-METHYL-1,1-BIS(2-METHYLPROPOXY)BUTANE", "inchikey": "XQJQKXSIFKNEPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O2/c1-10(2)7-13(14-8-11(3)4)15-9-12(5)6/h10-13H,7-9H2,1-6H3", "smiles": "CC(C)COC(CC(C)C)OCC(C)C"}, {"compound_id": 3256431, "pref_name": "2-[(2-CHLORO-1,1,2-TRIFLUOROETHYL)THIO]ANILINE", "inchikey": "FCZIJASKFXRHTO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7ClF3NS/c9-7(10)8(11,12)14-6-4-2-1-3-5(6)13/h1-4,7H,13H2", "smiles": "FC(Cl)C(F)(F)SC=1C=CC=CC1N"}, {"compound_id": 3448278, "pref_name": "2-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-5-HEPTYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "YNFXQIIDBDMAMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23ClN4OS/c1-4-6-7-8-9-10-22-15-18-17-14(21-15)13-12(16)11(5-2)19-20(13)3/h4-10H2,1-3H3", "smiles": "CCCCCCCSc1oc(nn1)c2c(Cl)c(CC)nn2C"}, {"compound_id": 3224588, "pref_name": "SULPROSAL", "inchikey": "CFUIODLLDBTDMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O6S/c11-9-5-2-1-4-8(9)10(12)16-6-3-7-17(13,14)15/h1-2,4-5,11H,3,6-7H2,(H,13,14,15)", "smiles": "Oc1ccccc1C(=O)OCCC[S](O)(=O)=O"}, {"compound_id": 2324843, "pref_name": "VEBICORVIR", "inchikey": "LBJVBJYMZKEREY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12F3N3O4S2/c20-19(21,22)18-24-9-11(30-18)8-23-16(26)10-5-6-15-13(7-10)25-17(27)12-3-1-2-4-14(12)31(15,28)29/h1-7,9H,8H2,(H,23,26)(H,25,27)", "smiles": "O=C(NCc1cnc(C(F)(F)F)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O"}, {"compound_id": 2320135, "pref_name": "DELTA 8-TETRAHYDROCANNOBINOL", "inchikey": "HCAWPGARWVBULJ-IAGOWNOFSA-N", "inchi": "InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1", "smiles": "CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21"}, {"compound_id": 3454237, "pref_name": "N'-BENZOYL-N,N'-DIMETHYLBENZOHYDRAZIDE", "inchikey": "PQEZHJRKUSZEBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2/c1-17(15(19)13-9-5-3-6-10-13)18(2)16(20)14-11-7-4-8-12-14/h3-12H,1-2H3", "smiles": "CN(N(C)C(=O)c1ccccc1)C(=O)c2ccccc2"}, {"compound_id": 3230315, "pref_name": "[D-ASP3,(E)-DHB7]MC-HPHR", "inchikey": "BQQVLFQTGZVVKM-ANYUHGQASA-N", "inchi": "InChI=1S/C52H72N10O12/c1-7-36-47(67)56-33(5)46(66)60-39(23-21-34-15-10-8-11-16-34)49(69)62-41(51(72)73)29-44(64)58-38(19-14-26-55-52(53)54)48(68)59-37(32(4)45(65)61-40(50(70)71)24-25-43(63)57-36)22-20-30(2)27-31(3)42(74-6)28-35-17-12-9-13-18-35/h7-13,15-18,20,22,27,31-33,37-42H,14,19,21,23-26,28-29H2,1-6H3,(H,56,67)(H,57,63)(H,58,64)(H,59,68)(H,60,66)(H,61,65)(H,62,69)(H,70,71)(H,72,73)(H4,53,54,55)/b22-20+,30-27+,36-7+/t31-,32-,33+,37-,38-,39-,40+,41+,42-/m0/s1", "smiles": "O=C(N/C(C(N[C@@H](C1=O)C)=O)=C/C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=CC=C3)=O)=O)=O)=O"}, {"compound_id": 3451924, "pref_name": "1-(2-FUROYL)-4-[(2E)-3-(1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL)PROP-2-ENOYL]PIPERAZINE", "inchikey": "YYVUXFWALMISSL-CMDGGOBGSA-N", "inchi": "InChI=1S/C26H23N5O3/c32-24(29-14-16-30(17-15-29)26(33)23-7-4-18-34-23)9-8-21-19-31(22-5-2-1-3-6-22)28-25(21)20-10-12-27-13-11-20/h1-13,18-19H,14-17H2/b9-8+", "smiles": "O=C(\\C=C\\c1cn(nc1c2ccncc2)c3ccccc3)N4CCN(CC4)C(=O)c5occc5"}, {"compound_id": 3195362, "pref_name": "2-(METHYLTHIO) ETHYL ACETATE", "inchikey": "FWWBWCJMJZHMQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrClN3OS/c1-10-15(17(24)22-14-4-2-3-13(20)9-14)16(23-18(25)21-10)11-5-7-12(19)8-6-11/h2-9,15-16H,1H3,(H,22,24)(H,23,25)", "smiles": "CC1=C(C(NC(=S)N1)c2ccc(Br)cc2)C(=O)Nc3cccc(Cl)c3"}, {"compound_id": 3224230, "pref_name": "1-O-(4-HYDROXY-2-METHYLIDENEBUTANOYL)HEXOPYRANOSE (TULIPOSIDE A)", "inchikey": "SQRUWMQAWMLKPR-DZEUPHNYSA-N", "inchi": "InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1", "smiles": "C=C(CCO)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3233067, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 1 EO", "inchikey": "OKLGLYBNJWMRSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-14-12-18(21)23-16-17(20)15-19/h17,19-20H,2-16H2,1H3", "smiles": "O=C(CCOCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3460575, "pref_name": "6-CHLORO-N-(6-(2,4-DICHLOROPHENYL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOL-3-YL)BENZO[D]THIAZOL-2-AMINE", "inchikey": "DPKTWCAUVBABTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H7Cl3N6S2/c17-7-1-3-9(10(19)5-7)13-24-25-14(22-23-16(25)27-13)21-15-20-11-4-2-8(18)6-12(11)26-15/h1-6H,(H,20,21,22)", "smiles": "Clc1ccc(c(Cl)c1)c2nn3c(Nc4nc5ccc(Cl)cc5s4)nnc3s2"}, {"compound_id": 3261472, "pref_name": "2,4-DIHYDROXYBENZOIC ACID", "inchikey": "UIAFKZKHHVMJGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)", "smiles": "C1=CC(=C(C=C1O)O)C(=O)O"}, {"compound_id": 3196562, "pref_name": "N-NITROSOPIPERIDINE", "inchikey": "UWSDONTXWQOZFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2", "smiles": "O=NN1CCCCC1"}, {"compound_id": 2124856, "pref_name": "OXPRENOLOL HYDROCHLORIDE", "inchikey": "COAJXCLTPGGDAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO3.ClH/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3;/h4-8,12-13,16-17H,1,9-11H2,2-3H3;1H", "smiles": "C=CCOc1ccccc1OCC(O)CNC(C)C.Cl"}, {"compound_id": 3253105, "pref_name": "TRIDECYL MYRISTATE", "inchikey": "CTWLAMKOJQOQLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H54O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3", "smiles": "CCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC"}, {"compound_id": 3206944, "pref_name": "N-(2-(2-OXOIMIDAZOLIDIN-1-YL)ETHYL)ACRYLAMIDE", "inchikey": "AEOWXQHGSWPUER-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3O2/c1-2-7(12)9-3-5-11-6-4-10-8(11)13/h2H,1,3-6H2,(H,9,12)(H,10,13)", "smiles": "C=CC(=O)NCCN1CCNC1=O"}, {"compound_id": 3249586, "pref_name": "2,4-D, BUTOXYETHOXYPROPYL ESTER", "inchikey": "RJKOZHSBYKYUJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24Cl2O5/c1-2-3-7-21-10-11-22-8-4-9-23-17(20)13-24-16-6-5-14(18)12-15(16)19/h5-6,12H,2-4,7-11,13H2,1H3", "smiles": "CCCCOCCOCCCOC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3241324, "pref_name": "2,2,4,5,5'-PENTOCHLOROBIPHENYL (PCB 101)", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H", "smiles": "Clc1ccc(Cl)c(c1)-c1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3237036, "pref_name": "4-HYDROXY-ALPHA-(4-HYDROXYNAPHTHYL)-ALPHA-PHENYLNAPHTHALENE-1-METHANOL", "inchikey": "OUYLDJXFDLBCTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20O3/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(30,18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28-30H", "smiles": "Oc1c2ccccc2c(cc1)C(O)(c1ccccc1)c1c2ccccc2c(O)cc1"}, {"compound_id": 3214310, "pref_name": "1-BUTYL-4-PIPERIDONE", "inchikey": "OCNWYKFGWLGNHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO/c1-2-3-6-10-7-4-9(11)5-8-10/h2-8H2,1H3", "smiles": "CCCCN1CCC(=O)CC1"}, {"compound_id": 3456620, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "AMUZSLDZCOGPDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2OS/c1-20(2,19-21-16-10-6-7-11-17(16)24-19)22-13-12-15(18(22)23)14-8-4-3-5-9-14/h3-12H,13H2,1-2H3", "smiles": "CC(C)(N1CC=C(C1=O)c2ccccc2)c3nc4ccccc4s3"}, {"compound_id": 3254414, "pref_name": "2,3-BIS[(1-OXOOCTYL)OXY]PROPYL STEARATE", "inchikey": "MZOBWBAHWLTJCC-UHFFFAOYSA-N", "inchi": "InChI=1/C37H70O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-27-30-36(39)42-33-34(43-37(40)31-28-24-12-9-6-3)32-41-35(38)29-26-23-11-8-5-2/h34H,4-33H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCC"}, {"compound_id": 3201497, "pref_name": "CICLOPROLOL", "inchikey": "JNDJPKHYZWRRIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3", "smiles": "[H+].[Cl-].CC(C)NCC(O)COc1ccc(OCCOCC2CC2)cc1"}, {"compound_id": 3450038, "pref_name": "TEMBOTRIONE", "inchikey": "IUQAXCIUEPFPSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3", "smiles": "CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F"}, {"compound_id": 3438558, "pref_name": "4{2-[1-(4-CHLORO-BENZOYL)-5-METHOXY-2-METHYL 1H-INDOL-3-YL]ACETOXY}BENZOIC ACID ETHYL ESTER", "inchikey": "HUADZGAVPPYSHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24ClNO6/c1-4-35-28(33)19-7-11-21(12-8-19)36-26(31)16-23-17(2)30(25-14-13-22(34-3)15-24(23)25)27(32)18-5-9-20(29)10-6-18/h5-15H,4,16H2,1-3H3", "smiles": "CCOC(=O)c1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c4ccc(OC)cc24)cc1"}, {"compound_id": 3237669, "pref_name": "FENOXAPROP-ETHYL", "inchikey": "PQKBPHSEKWERTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl"}, {"compound_id": 3216142, "pref_name": "N,N-BIS[[3-(2,3-DIHYDROXYPROPOXY)-2-HYDROXYPROPOXY]METHYL]STEARAMIDE", "inchikey": "XEXUZDAOYNFNDV-UHFFFAOYSA-N", "inchi": "InChI=1/C32H65NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(40)33(26-43-24-30(38)22-41-20-28(36)18-34)27-44-25-31(39)23-42-21-29(37)19-35/h28-31,34-39H,2-27H2,1H3", "smiles": "O=C(N(COCC(O)COCC(O)CO)COCC(O)COCC(O)CO)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3217410, "pref_name": "2-METHOXY-5-NITROBENZYL BROMIDE", "inchikey": "JRHMPHMGOGMNDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8BrNO3/c1-13-8-3-2-7(10(11)12)4-6(8)5-9/h2-4H,5H2,1H3", "smiles": "COc1c(CBr)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3195246, "pref_name": "DOXEPINONE", "inchikey": "YUSHFLBKQQILNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2", "smiles": "O=C1c2ccccc2COc2c1cccc2"}, {"compound_id": 3437656, "pref_name": "1-(2-HYDROXY-3-(4-(2-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)PROPYL)PYRROLIDIN-2-ONE", "inchikey": "YEGRPECBAVNKRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24F3N3O2/c19-18(20,21)15-4-1-2-5-16(15)23-10-8-22(9-11-23)12-14(25)13-24-7-3-6-17(24)26/h1-2,4-5,14,25H,3,6-13H2", "smiles": "OC(CN1CCN(CC1)c2ccccc2C(F)(F)F)CN3CCCC3=O"}, {"compound_id": 3449120, "pref_name": "PHENYL PHENYLTHIOMETHYLCARBAMATE", "inchikey": "MFOFCICCQJVUHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2S/c16-14(17-12-7-3-1-4-8-12)15-11-18-13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16)", "smiles": "O=C(NCSc1ccccc1)Oc2ccccc2"}, {"compound_id": 3235587, "pref_name": "TRIMETHYLTHIOACETIC S-ACID", "inchikey": "JHSXHKMJBWOMRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10OS/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)", "smiles": "CC(C)(C)C(=O)S"}, {"compound_id": 3231184, "pref_name": "A,A'-DITHIOBISFORMAMIDINE HYDROCHLORIDE", "inchikey": "GJLUFTKZCBBYMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N4S2/c3-1(4)7-8-2(5)6/h(H3,3,4)(H3,5,6)", "smiles": "[Cl-].[Cl-].[NH3+]C(=N)SSC([NH3+])=N"}, {"compound_id": 3437158, "pref_name": "3-(5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "LQQVTHLMEQJKFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13ClN4O2/c23-16-12-10-15(11-13-16)20-25-26-22(29-20)27-19(14-6-2-1-3-7-14)24-18-9-5-4-8-17(18)21(27)28/h1-13H", "smiles": "Clc1ccc(cc1)c2oc(nn2)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3227143, "pref_name": "ETHYL 3-(2-FURYL)ACRYLATE", "inchikey": "MWZBTMXISMOMAE-AATRIKPKSA-N", "inchi": "InChI=1/C9H10O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-7H,2H2,1H3", "smiles": "O=C(OCC)C=CC=1OC=CC1"}, {"compound_id": 3460052, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N,N-DIETHYL-4A,6A-DIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "HVYKDVIWDWBQOJ-NUSLZGIJSA-N", "inchi": "InChI=1S/C23H38N2O2/c1-5-25(6-2)21(27)18-9-8-16-15-7-10-19-23(4,14-12-20(26)24-19)17(15)11-13-22(16,18)3/h15-19H,5-14H2,1-4H3,(H,24,26)/t15-,16-,17-,18+,19+,22-,23+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3432024, "pref_name": "4-FLUORO-N-(6-METHOXYBENZO[D]THIAZOL-2-YL)BENZAMIDE ", "inchikey": "LAYNIDVNMKRZNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11FN2O2S/c1-20-11-6-7-12-13(8-11)21-15(17-12)18-14(19)9-2-4-10(16)5-3-9/h2-8H,1H3,(H,17,18,19)", "smiles": "COc1ccc2nc(NC(=O)c3ccc(F)cc3)sc2c1"}, {"compound_id": 3449288, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(2-FLUORO-4-HEXYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "JTSTYDJJARRPCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F3NO/c1-2-3-4-5-7-14-10-11-15(18(24)12-14)19-13-26-21(25-19)20-16(22)8-6-9-17(20)23/h6,8-12,19H,2-5,7,13H2,1H3", "smiles": "CCCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(F)c1"}, {"compound_id": 3261037, "pref_name": "1,4-CHRYSENEDIONE", "inchikey": "UORKIKBNUWJNJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H", "smiles": "O=C4c3c(ccc2c1ccccc1ccc23)C(=O)/C=C/4"}, {"compound_id": 3427069, "pref_name": "JUGLONE", "inchikey": "KQPYUDDGWXQXHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H", "smiles": "Oc1cccc2C(=O)C=CC(=O)c12"}, {"compound_id": 3249310, "pref_name": "N-((1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)ACETYL)GLYCINE", "inchikey": "GGZCEFKSVHSZHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O5/c15-9(13-5-10(16)17)6-14-11(18)7-3-1-2-4-8(7)12(14)19/h1-4H,5-6H2,(H,13,15)(H,16,17)", "smiles": "OC(=O)CNC(=O)CN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3215378, "pref_name": "ETHYL 4-((4,5-DIHYDRO-5-THIOXO-1,3,4-THIADIAZOL-2-YL)AMINO)BENZOATE", "inchikey": "NCWWKHAQSXNADA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O2S2/c1-2-16-9(15)7-3-5-8(6-4-7)12-10-13-14-11(17)18-10/h3-6H,2H2,1H3,(H,12,13)(H,14,17)", "smiles": "CCOC(=O)c1ccc(Nc2n[nH]c(=S)s2)cc1"}, {"compound_id": 3434833, "pref_name": "N-(4-CHLOROPHENYL)-N'-(2,6-DIFLUOROBENZOYL)-N-(MORPHOLINOTHIO)UREA", "inchikey": "HLVIENDXGXMKAB-UHFFFAOYSA-N", "inchi": 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"smiles": "CC(C)OC(=O)CCCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3204664, "pref_name": "SPIROTETRAMAT-DESMETHYL-KETOHYDROXY", "inchikey": "IYCMUFQTWLURRE-PKOCCAFMSA-N", "inchi": "InChI=1S/C17H21NO4/c1-10-3-4-11(2)13(9-10)17(22)14(20)16(18-15(17)21)7-5-12(19)6-8-16/h3-4,9,12,19,22H,5-8H2,1-2H3,(H,18,21)/t12-,16+,17?", "smiles": "Cc1cc(c(C)cc1)C3(O)C(=O)N[C@]2(CC[C@H](CC2)O)C3=O"}, {"compound_id": 3193766, "pref_name": "1,1'-(OCTADECADIENYLIMINO)BISPROPAN-2-OL", "inchikey": "KRJCMKQBBTXQDS-UHFFFAOYSA-N", "inchi": "InChI=1/C24H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(2)26)22-24(3)27/h17-20,23-24,26-27H,4-16,21-22H2,1-3H3", "smiles": "OC(C)CN(C=CC=CCCCCCCCCCCCCCC)CC(O)C"}, {"compound_id": 3254363, "pref_name": "DISODIUM 1-AMINO-4-((2-(((5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO)METHYL)-4-METHYL-5-SULPHONATOPHENYL)AMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "GUVLYNFQTSNHHF-UHFFFAOYSA-L", "inchi": 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"C/C=C1/C[C@H]([C@@](C(=O)OCC2=CC[N@@+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C"}, {"compound_id": 3250004, "pref_name": "(Z)-P-METHOXYCINNAMIC ACID", "inchikey": "AFDXODALSZRGIH-DAXSKMNVSA-N", "inchi": "InChI=1/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)", "smiles": "COc1ccc(C=C/C(=O)O)cc1"}, {"compound_id": 3238992, "pref_name": "(S)-ECONAZOLE NITRATE", "inchikey": "DDXORDQKGIZAME-GMUIIQOCSA-N", "inchi": "InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)/t18-;/m1./s1", "smiles": "[O-][N+](=O)[O-].Clc1ccc(COC(C[n+]2cc[nH]c2)c3ccc(Cl)cc3Cl)cc1"}, {"compound_id": 3457174, "pref_name": "4-METHYL-N-(4-METHYL-2,5-DINITROPHENYL)-3-NITROBENZENESULFONAMIDE", "inchikey": "QXHMVRDFVZQVET-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O8S/c1-8-3-4-10(6-12(8)16(19)20)27(25,26)15-11-7-13(17(21)22)9(2)5-14(11)18(23)24/h3-7,15H,1-2H3", "smiles": "Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc2cc(c(C)cc2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3251909, "pref_name": "2,2',3,3',4,4',5-HEPTACHLOROBIPHENYL", "inchikey": "RMPWIIKNWPVWNG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H", "smiles": "ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl"}, {"compound_id": 3230655, "pref_name": "3-NITRO-1,2,4-TRIAZOLE", "inchikey": "KUEFXPHXHHANKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2N4O2/c7-6(8)2-3-1-4-5-2/h1H,(H,3,4,5)", "smiles": "[O-][N+](=O)c1ncn[nH]1"}, {"compound_id": 3233296, "pref_name": "SODIUM METHYL 1,2,5,6-TETRAHYDRO-1-(2-(4-METHOXYPHENYL)ETHYL)-4-OXIDONICOTINATE", "inchikey": "CPZCCTFNMNIGLI-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H21NO4/c1-20-13-5-3-12(4-6-13)7-9-17-10-8-15(18)14(11-17)16(19)21-2/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1", "smiles": "[Na+].COC(=O)[C-]1CN(CCc2ccc(OC)cc2)CCC1=O"}, {"compound_id": 3445052, "pref_name": "TRANS-1-(2-BENZHYDRYL-1,3-DIOXOLAN-4-YL)-N,N,N-TRIMETHYLMETHANAMINIUM IODIDE", "inchikey": "QQVODEDJDRXHCO-MKSBGGEFSA-M", "inchi": "InChI=1S/C20H26NO2.HI/c1-21(2,3)14-18-15-22-20(23-18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,18-20H,14-15H2,1-3H3;1H/q+1;/p-1/t18-,20-;/m0./s1", "smiles": "[I-].C[N+](C)(C)C[C@H]1CO[C@@H](O1)C(c2ccccc2)c3ccccc3"}, {"compound_id": 3204532, "pref_name": "2-METHOXY-4-(PROP-1-ENYL)PHENYL 3-METHYLBUTYRATE", "inchikey": "JNVPTYXMIALTSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5-8,10-11H,9H2,1-4H3", "smiles": "CC=CC1=CC(=C(C=C1)OC(=O)CC(C)C)OC"}, {"compound_id": 3262105, "pref_name": "BILIRUBIN DIGLUCURONIDE", "inchikey": "HLTFVBDUUMMWMC-ISDVUUGPSA-N", "inchi": "InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,32-39,44-47,52-57H,1-2,9-15H2,3-6H3,(H,60,61)(H,62,63)/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1", "smiles": "CC1=C(C=C)C(NC1=O)=Cc2[nH]c(Cc3[nH]c(/C=C/4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)c(CCC(=O)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)c2C"}, {"compound_id": 3205313, "pref_name": "4-CYCLOPENTYLPIPERAZIN-1-AMINE", "inchikey": "QYHRIASMJNLWHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19N3/c10-12-7-5-11(6-8-12)9-3-1-2-4-9/h9H,1-8,10H2", "smiles": "NN1CCN(CC1)C1CCCC1"}, {"compound_id": 3216452, "pref_name": "11,20-DIOXO-5-\u00df-PREGNAN-3-A-YL ACETATE", "inchikey": "NNMJHVBZUSISMC-UHFFFAOYSA-N", "inchi": "InChI=1/C23H34O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)21(17)20(26)12-23(18,19)4/h15-19,21H,5-12H2,1-4H3", "smiles": "O=C(OC1CCC2(C)C3C(=O)CC4(C)C(C(=O)C)CCC4C3CCC2C1)C"}, {"compound_id": 3441827, "pref_name": "4-CHLORO-5-(1-ETHYL-1H-INDOL-3-YL)OXAZOLE", "inchikey": "MYUILRSISCHIKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O/c1-2-16-7-10(12-13(14)15-8-17-12)9-5-3-4-6-11(9)16/h3-8H,2H2,1H3", "smiles": "CCn1cc(c2ocnc2Cl)c3ccccc13"}, {"compound_id": 3226320, "pref_name": "FEBARBAMATE", "inchikey": "QHZQILHUJDRDAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)", "smiles": "CCCCOCC(CN1C(=O)N=C(O)C(CC)(C1=O)c1ccccc1)OC(O)=N"}, {"compound_id": 3453907, "pref_name": "2-METHOXY-N-METHYL-2-(3-(P-TOLYLOXY)PHENYL)ACETAMIDE", "inchikey": "JKJSVYJMRPNPOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO3/c1-12-7-9-14(10-8-12)21-15-6-4-5-13(11-15)16(20-3)17(19)18-2/h4-11,16H,1-3H3,(H,18,19)", "smiles": "CNC(=O)C(OC)c1cccc(Oc2ccc(C)cc2)c1"}, {"compound_id": 3203797, "pref_name": "2-HYDROXY-GTS-21", "inchikey": "NSXPRBNXDOFFPH-GXDHUFHOSA-N", "inchi": "InChI=1S/C18H18N2O2/c1-22-16-7-6-13(17(21)11-16)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+", "smiles": "COc1ccc(/C=C/2CCCN=C2c2cccnc2)c(c1)O"}, {"compound_id": 3195680, "pref_name": "N-NITROSODIETHYLAMINE", "inchikey": "WBNQDOYYEUMPFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3", "smiles": "O=NN(CC)CC"}, {"compound_id": 3245098, "pref_name": "N-[4-(2,4-DICHLOROPHENOXY)PHENYL]HYDROXYLAMINE", "inchikey": "BUJCMVKZULBFON-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO2/c13-8-1-6-12(11(14)7-8)17-10-4-2-9(15-16)3-5-10/h1-7,15-16H", "smiles": "c1cc(c(cc1Cl)Cl)Oc1ccc(cc1)NO"}, {"compound_id": 3428661, "pref_name": "(E)-3-(2,4-DIMETHOXY-PHENYL)-1-(3-NITRO-PHENYL)-PROPENONE ", "inchikey": "RXEQBCWMBKUXER-VQHVLOKHSA-N", "inchi": "InChI=1S/C17H15NO5/c1-22-15-8-6-12(17(11-15)23-2)7-9-16(19)13-4-3-5-14(10-13)18(20)21/h3-11H,1-2H3/b9-7+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccc(c2)[N+](=O)[O-])c(OC)c1"}, {"compound_id": 3444074, "pref_name": "3,4-DICHLORO-N-[(2-CHLOROQUINOLIN-3-YL)METHYL]-NMETHYLANILINE", "inchikey": "XEMFTFBKBVSAMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl3N2/c1-22(13-6-7-14(18)15(19)9-13)10-12-8-11-4-2-3-5-16(11)21-17(12)20/h2-9H,10H2,1H3", "smiles": "CN(Cc1cc2ccccc2nc1Cl)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3239562, "pref_name": "SILVEX, ISOOCTYL (2-ETHYLHEXYL) ESTER", "inchikey": "XSTLHFQIGNKYFG-UHFFFAOYNA-N", "inchi": "InChI=1S/C17H23Cl3O3/c1-4-6-7-12(5-2)10-22-17(21)11(3)23-16-9-14(19)13(18)8-15(16)20/h8-9,11-12H,4-7,10H2,1-3H3/t11-,12-/m0/s1", "smiles": "CCCCC(CC)COC(=O)C(C)Oc1c(Cl)cc(Cl)c(Cl)c1"}, {"compound_id": 3445912, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-((1-METHYL-1H-PYRROL-2-YL)METHYLENE)GUANIDINE", "inchikey": "JGKWZDQVURWZSF-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H14N6/c1-20-8-4-5-10(20)9-16-13(15)19-14-17-11-6-2-3-7-12(11)18-14/h2-9H,1H3,(H3,15,17,18,19)/b16-9+", "smiles": "Cn1cccc1\\C=N\\C(=N)Nc2nc3ccccc3[nH]2"}, {"compound_id": 3436260, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(2-CHLOROPHENYL)UREA", "inchikey": "ZVRKRMYJZKNVCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClN3OS/c15-9-5-1-2-6-10(9)16-13(19)18-14-17-11-7-3-4-8-12(11)20-14/h1-8H,(H2,16,17,18,19)", "smiles": "Clc1ccccc1NC(=O)Nc2nc3ccccc3s2"}, {"compound_id": 3438770, "pref_name": "DIMETHYL 4-{3-METHOXY-4-[2-(4-METHYLPIPERAZIN-1-YL)-2-OXOETHOXY]-PHENYL}-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "GWVHBVAVAYVKSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33N3O7/c1-15-21(24(30)33-5)23(22(16(2)26-15)25(31)34-6)17-7-8-18(19(13-17)32-4)35-14-20(29)28-11-9-27(3)10-12-28/h7-8,13,23,26H,9-12,14H2,1-6H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCN(C)CC3)c(OC)c2)C(=O)OC)C"}, {"compound_id": 3200432, "pref_name": "2,2',4,4',5,5'-HEXACHLOROBIPHENYL (PCB 153)", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H", "smiles": "Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3205903, "pref_name": "PROTOVERINE", "inchikey": "CKJAABZFXLMMCS-MKKPLVDTSA-N", "inchi": "InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1", "smiles": "C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@@]45O[C@]6(O)[C@@H]([C@@H](O)[C@@H](O)[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O"}, {"compound_id": 3243432, "pref_name": "ACRIDINIUM, 9-[4-(HEXYLOXY)PHENYL]-10-METHYL-, CHLORIDE", "inchikey": "AZKMTXCUMJEDMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28NO/c1-3-4-5-10-19-28-21-17-15-20(16-18-21)26-22-11-6-8-13-24(22)27(2)25-14-9-7-12-23(25)26/h6-9,11-18H,3-5,10,19H2,1-2H3/q+1", "smiles": "[Cl-].CCCCCCOc1ccc(cc1)c2c3ccccc3[n+](C)c4ccccc24"}, {"compound_id": 3223140, "pref_name": "BIS(3,5,5-TRIMETHYLHEXYL) SUCCINATE", "inchikey": "VUPPMERFDOUARD-UHFFFAOYSA-N", "inchi": "InChI=1/C22H42O4/c1-17(15-21(3,4)5)11-13-25-19(23)9-10-20(24)26-14-12-18(2)16-22(6,7)8/h17-18H,9-16H2,1-8H3", "smiles": "O=C(OCCC(C)CC(C)(C)C)CCC(=O)OCCC(C)CC(C)(C)C"}, {"compound_id": 3244893, "pref_name": "3,5-DIETHOXYCARBONYLPYRAZOLE", "inchikey": "MBWXLICVQZUJOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O4/c1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11)", "smiles": "CCOC(=O)c1cc(n[nH]1)C(=O)OCC"}, {"compound_id": 3224801, "pref_name": "(S)-(-)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINCARBONS\u00c4URE", "inchikey": "BWKMGYQJPOAASG-VIFPVBQESA-N", "inchi": "InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1", "smiles": "OC(=O)[C@@H]1Cc2ccccc2CN1"}, {"compound_id": 3235643, "pref_name": "N-(2-AMINOETHYL)-3-OXOBUTYRAMIDE", "inchikey": "WDDZPNJQWYESGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O2/c1-5(9)4-6(10)8-3-2-7/h2-4,7H2,1H3,(H,8,10)", "smiles": "CC(=O)CC(=O)NCCN"}, {"compound_id": 3433752, "pref_name": "(Z)-2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-N'-(2-OXOINDOLIN-3-YLIDENE)ACETOHYDRAZIDE", "inchikey": "LOLNFRZARWIZMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N5O2/c1-9-7-10(2)20(19-9)8-13(21)17-18-14-11-5-3-4-6-12(11)16-15(14)22/h3-7H,8H2,1-2H3,(H,17,21)(H,16,18,22)", "smiles": "Cc1cc(C)n(CC(=O)N\\N=C\\2/C(=O)Nc3ccccc23)n1"}, {"compound_id": 3433817, "pref_name": "3-(BENZYLTHIO)-8-(2-FLUOROPHENYL)-1-PHENYL-1H-PYRAZOLO[3,4-D][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-4(8H)-ONE", "inchikey": "WQFCBXSMBOMTTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17FN6OS/c26-19-13-7-8-14-20(19)30-16-27-32-24(33)21-22(28-25(30)32)31(18-11-5-2-6-12-18)29-23(21)34-15-17-9-3-1-4-10-17/h1-14,16H,15H2", "smiles": "Fc1ccccc1N2C=NN3C(=O)c4c(SCc5ccccc5)nn(c6ccccc6)c4N=C23"}, {"compound_id": 3251797, "pref_name": "1-ETHYNYLCYCLOHEXYL ACETATE", "inchikey": "YASSLXHVJQGNOK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c1-3-10(12-9(2)11)7-5-4-6-8-10/h1H,4-8H2,2H3", "smiles": "O=C(OC1(C#C)CCCCC1)C"}, {"compound_id": 3207659, "pref_name": "PHOMOPSIN A", "inchikey": "GNAZDTZWEGIMKR-QHNZSORYSA-N", "inchi": "InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-14,17,21,24,26-27,29,38,46-47H,3,8-9,12,15H2,1-2,4-7H3,(H,40,51)(H,42,49)(H,44,45)(H,53,54)/b39-20+,41-25+/t17?,21-,24-,26-,27-,29+,36+/m0/s1", "smiles": "CC/C(=C(C(=O)N/C(=C/C(=O)O)/C(=O)O)/NC(=O)[C@@H]1C=CCN1C(=O)[C@@H]2[C@@](OC3=C(C(=CC(=C3)[C@@H]([C@@H](C(=O)N[C@H](C(=O)N2)C(=C)C)NC)O)Cl)O)(C)CC)/C"}, {"compound_id": 3261721, "pref_name": "1-CHLORO-3-(2-HYDROXYETHOXY)PROPAN-2-OL", "inchikey": "DIBFLXZFUXWPNS-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11ClO3/c6-3-5(8)4-9-2-1-7/h5,7-8H,1-4H2", "smiles": "ClCC(O)COCCO"}, {"compound_id": 3241111, "pref_name": "1,2,4-TRIMETHYLBENZENE", "inchikey": "GWHJZXXIDMPWGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3", "smiles": "Cc1ccc(C)c(C)c1"}, {"compound_id": 3253371, "pref_name": "2-((4-AMINO-3-ISOPROPYLPHENYL)METHYL)-4-((4-AMINOPHENYL)METHYL)ANILINE", "inchikey": "WJJZURJLCWMGEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3/c1-15(2)21-14-18(6-10-23(21)26)13-19-12-17(5-9-22(19)25)11-16-3-7-20(24)8-4-16/h3-10,12,14-15H,11,13,24-26H2,1-2H3", "smiles": "CC(C)c1c(N)ccc(Cc2c(N)ccc(Cc3ccc(N)cc3)c2)c1"}, {"compound_id": 3225248, "pref_name": "[1-(2-AMINO-3-METHYLBUTANOYL)PYRROLIDIN-2-YL]BORONIC ACID", "inchikey": "FKCMADOPPWWGNZ-YUMQZZPRSA-N", "inchi": "InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O"}, {"compound_id": 3215961, "pref_name": "4'-ACETYLACRYLANILIDE", "inchikey": "DZFGSPKLORYTIN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NO2/c1-3-11(14)12-10-6-4-9(5-7-10)8(2)13/h3-7H,1H2,2H3,(H,12,14)", "smiles": "O=C(C=C)NC1=CC=C(C=C1)C(=O)C"}, {"compound_id": 3449060, "pref_name": "POTASSIUM METHYL 1-(2-(2,4-DICHLOROPHENOXY)ACETOXY)BUTYLPHOSPHONATE", "inchikey": "CLYGXNOGHCWSHC-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H17Cl2O6P.K/c1-3-4-13(22(17,18)19-2)21-12(16)8-20-11-6-5-9(14)7-10(11)15;/h5-7,13H,3-4,8H2,1-2H3,(H,17,18);/q;+1/p-1", "smiles": "[K+].CCCC(OC(=O)COc1ccc(Cl)cc1Cl)P(=O)([O-])OC"}, {"compound_id": 3458711, "pref_name": "5,7-DIMETHOXY-2-PHENYL-N-PROPYLQUINOLINE-4-AMINE", "inchikey": "BJLGSPWOVYBXPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O2/c1-4-10-21-17-13-16(14-8-6-5-7-9-14)22-18-11-15(23-2)12-19(24-3)20(17)18/h5-9,11-13H,4,10H2,1-3H3,(H,21,22)", "smiles": "CCCNc1cc(nc2cc(OC)cc(OC)c12)c3ccccc3"}, {"compound_id": 3200842, "pref_name": "1-NAPHTHALENESULFONIC ACID, 3-HYDROXY-4-[(2-HYDROXY-1-NAPHTHALENYL)AZO]-7-NITRO-", "inchikey": "SXYCCJAPZKHOLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13N3O6S/c24-18-9-5-12-3-1-2-4-14(12)20(18)22-21-17-8-10-19(30(27,28)29)16-11-13(23(25)26)6-7-15(16)17/h1-11,21H,(H,27,28,29)/b22-20-", "smiles": "[O-][N+](=O)c1cc2c(ccc(N/N=C/3C(=O)C=Cc4ccccc34)c2cc1)S(=O)(=O)[O-]"}, {"compound_id": 3195636, "pref_name": "2',4'-DICHLOROACETOACETANILIDE", "inchikey": "YTKNYOWCICFXOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl2NO2/c1-6(14)4-10(15)13-9-3-2-7(11)5-8(9)12/h2-3,5H,4H2,1H3,(H,13,15)", "smiles": "CC(=O)CC(=O)Nc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3261602, "pref_name": "HEPTANAL, OXIME", "inchikey": "BNYNJIKGRPHFAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO/c1-2-3-4-5-6-7-8-9/h7,9H,2-6H2,1H3/b8-7-", "smiles": "CCCCCC/C=NO"}, {"compound_id": 3460770, "pref_name": "6-(4-METHANESULFONAMIDOPHENYL)-2-PHENYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE", "inchikey": "IPCSORAFDSUVLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3S/c1-24(22,23)19-14-9-7-13(8-10-14)16-11-12-17(21)20(18-16)15-5-3-2-4-6-15/h2-10,19H,11-12H2,1H3", "smiles": "CS(=O)(=O)Nc1ccc(cc1)C2=NN(C(=O)CC2)c3ccccc3"}, {"compound_id": 3206247, "pref_name": "EPIMESTROL", "inchikey": "UHQGCIIQUZBJAE-RRQVMCLOSA-N", "inchi": "InChI=1/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3", "smiles": "COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@H](O)[C@H](O)C[C@@H]12)c4cc3"}, {"compound_id": 3239253, "pref_name": "3-CYANO-N-(1,1-DIMETHYLETHYL)ANDROSTA-3,5-DIENE-17-\u00ce\u00b2-CARBOXAMIDE", "inchikey": "SWSAVZHOUMPGCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36N2O/c1-23(2,3)27-22(28)21-9-8-19-18-7-6-17-14-16(15-26)10-12-24(17,4)20(18)11-13-25(19,21)5/h6,14,18-21H,7-13H2,1-5H3,(H,27,28)", "smiles": "CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(CCC4(C)C3CCC12C)C#N"}, {"compound_id": 3452198, "pref_name": "1-ETHYL-6-FLUORO-1,4-DIHYDRO-7-[4-{5-(2-OXO-2-PCHLOROPHENYLETHYLTHIO)-1,3,4-THIADIAZOL-2-YL}PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "FVCWDPLXAGSSNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClFN5O4S2/c1-2-31-13-18(24(36)37)23(35)17-11-19(28)21(12-20(17)31)32-7-9-33(10-8-32)25-29-30-26(39-25)38-14-22(34)15-3-5-16(27)6-4-15/h3-6,11-13H,2,7-10,14H2,1H3,(H,36,37)", "smiles": "CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(CC3)c4nnc(SCC(=O)c5ccc(Cl)cc5)s4"}, {"compound_id": 3253768, "pref_name": "(2-METHYLOXIRANYL)METHYL METHACRYLATE", "inchikey": "YSBPNMOAQMQEHE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O3/c1-6(2)7(9)10-4-8(3)5-11-8/h1,4-5H2,2-3H3", "smiles": "O=C(OCC1(OC1)C)C(=C)C"}, {"compound_id": 3220467, "pref_name": "(Z)-A-(METHOXYIMINO)FURAN-2-ACETYL CHLORIDE", "inchikey": "HCJIHHSBMCGTGF-TWGQIWQCSA-N", "inchi": "InChI=1/C7H6ClNO3/c1-11-9-6(7(8)10)5-3-2-4-12-5/h2-4H,1H3", "smiles": "O=C(Cl)C(=NOC)C=1OC=CC1"}, {"compound_id": 3450927, "pref_name": "1-BUTYL-3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)PYRIDINIUM IODIDE", "inchikey": "MXQXMJRVWKCILF-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H16N3S.HI/c1-3-4-7-15-8-5-6-11(9-15)12-13-10(2)14-16-12;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].CCCC[n+]1cccc(c1)c2nc(C)ns2"}, {"compound_id": 3199062, "pref_name": "2-NAPHTHALENESULFONAMIDE, 6-HYDROXY-N-(2-HYDROXYETHYL)-N-METHYL-", "inchikey": "BNGPSCLHKGSOLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO4S/c1-14(6-7-15)19(17,18)13-5-3-10-8-12(16)4-2-11(10)9-13/h2-5,8-9,15-16H,6-7H2,1H3", "smiles": "CN(CCO)S(=O)(=O)c1cc2ccc(O)cc2cc1"}, {"compound_id": 3452605, "pref_name": "2-{4-[1-(4-CHLOROBENZOYL)-3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-1H-5-PYRAZOLYL]-2-METHOXYPHENOXY}ACETIC ACID", "inchikey": "SFTZKWVRESBXSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21ClN2O6/c1-33-23-12-17(6-11-22(23)34-14-24(30)31)21-13-20(15-4-9-19(29)10-5-15)27-28(21)25(32)16-2-7-18(26)8-3-16/h2-12,21,29H,13-14H2,1H3,(H,30,31)", "smiles": "COc1cc(ccc1OCC(=O)O)C2CC(=NN2C(=O)c3ccc(Cl)cc3)c4ccc(O)cc4"}, {"compound_id": 3248406, "pref_name": "3',6'-DIHYDROXYSPIRO(ISOBENZOFURAN-1(3H),9'-(9H)THIOXANTHENE)-3-ONE", "inchikey": "PTTMNOGNUQNMFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O4S/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)24-20/h1-10,21-22H", "smiles": "Oc1ccc2c(Sc3cc(O)ccc3C32OC(=O)c2ccccc32)c1"}, {"compound_id": 3239440, "pref_name": "4-AMINONAPHTHALENE-2-SULPHONIC ACID", "inchikey": "HXXMONHYPKNZHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3S/c11-10-6-8(15(12,13)14)5-7-3-1-2-4-9(7)10/h1-6H,11H2,(H,12,13,14)", "smiles": "Nc1cc(cc2c1cccc2)S(=O)(=O)O"}, {"compound_id": 3430231, "pref_name": "N-(4-CHLOROPHENYL)-2-(3-METHYL-2-(4-PHENOXYPHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "UGDICRHZNQAWJT-PNHLSOANSA-N", "inchi": "InChI=1S/C24H20ClN3O2S/c1-28-20(15-23(29)26-18-9-7-17(25)8-10-18)16-31-24(28)27-19-11-13-22(14-12-19)30-21-5-3-2-4-6-21/h2-14,16H,15H2,1H3,(H,26,29)/b27-24-", "smiles": "CN1C(=CS/C/1=N\\c2ccc(Oc3ccccc3)cc2)CC(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3246087, "pref_name": "SODIUM 3-[[[(1,5-DIHYDRO-3-HEPTADECYL-5-THIOXO-4H-1,2,4-TRIAZOL-4-YL)AMINO]CARBONYL]AMINO]BENZENESULPHONATE", "inchikey": "CPOQUTNRVYYLIM-UHFFFAOYSA-M", "inchi": "InChI=1/C26H43N5O4S2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-28-29-26(36)31(24)30-25(32)27-22-18-17-19-23(21-22)37(33,34)35;/h17-19,21H,2-16,20H2,1H3,(H,29,36)(H2,27,30,32)(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=CC(=C1)S(=O)(=O)[O-])NN2C(=S)NN=C2CCCCCCCCCCCCCCCCC"}, {"compound_id": 3428923, "pref_name": "N-((1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-6-BUTYL-2-OXO-1,2-DIHYDROPYRIDIN-3-YL)METHYL)-N,4-DIMETHYLBENZENESULFONAMIDE ", "inchikey": "FIPDYIAKUQIHIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H34N6O3S/c1-4-5-8-27-18-17-26(22-37(3)42(40,41)28-19-11-23(2)12-20-28)32(39)38(27)21-24-13-15-25(16-14-24)29-9-6-7-10-30(29)31-33-35-36-34-31/h6-7,9-20H,4-5,8,21-22H2,1-3H3,(H,33,34,35,36)", "smiles": "CCCCC1=CC=C(CN(C)S(=O)(=O)c2ccc(C)cc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3460120, "pref_name": "N-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHYL)-2-NITROANILINE", "inchikey": "NYMNSGMELPGXQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N5O4/c1-9-14-8-12(17(20)21)15(9)7-6-13-10-4-2-3-5-11(10)16(18)19/h2-5,8,13H,6-7H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CCNc2ccccc2[N+](=O)[O-]"}, {"compound_id": 3202698, "pref_name": "DISULFIDE, 2,3-DIMETHYLPHENYL 2,5-DIMETHYLPHENYL", "inchikey": "KXGBMWQZCKXTKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-8-9-13(3)16(10-11)18-17-15-7-5-6-12(2)14(15)4/h5-10H,1-4H3", "smiles": "Cc1cc(SSc2c(C)c(C)ccc2)c(C)cc1"}, {"compound_id": 3446633, "pref_name": "2-BROMO-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)PROPANAMIDE", "inchikey": "BFIASSCXWRXTRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrF3N3OS/c1-2(7)3(14)11-5-13-12-4(15-5)6(8,9)10/h2H,1H3,(H,11,13,14)", "smiles": "CC(Br)C(=O)Nc1nnc(s1)C(F)(F)F"}, {"compound_id": 3200815, "pref_name": "PROMETHAZINE N-GLUCURONIDE", "inchikey": "ABNKYMDJQOWLOF-UHFFFAOYSA-O", "inchi": "InChI=1S/C23H28N2O6S/c1-13(25(2,3)22-20(28)18(26)19(27)21(31-22)23(29)30)12-24-14-8-4-6-10-16(14)32-17-11-7-5-9-15(17)24/h4-11,13,18-22,26-28H,12H2,1-3H3/p+1", "smiles": "CC(CN1c2ccccc2Sc2ccccc12)[N+](C)(C)C1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3239633, "pref_name": "BIS(PENTABROMOPHENYL) TEREPHTHALATE", "inchikey": "SIHNZOFIOMYDFF-UHFFFAOYSA-N", "inchi": "InChI=1/C20H4Br10O4/c21-7-9(23)13(27)17(14(28)10(7)24)33-19(31)5-1-2-6(4-3-5)20(32)34-18-15(29)11(25)8(22)12(26)16(18)30/h1-4H", "smiles": "O=C(OC=1C(Br)=C(Br)C(Br)=C(Br)C1Br)C2=CC=C(C=C2)C(=O)OC=3C(Br)=C(Br)C(Br)=C(Br)C3Br"}, {"compound_id": 2123685, "pref_name": "DICLOFENAC EPOLAMINE", "inchikey": "DCERVXIINVUMKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2", "smiles": "O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1"}, {"compound_id": 3428970, "pref_name": "2-FLUORO-9-PENT-4-ENYL-8-(3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE ", "inchikey": "ZFDIVMZYALGUMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24FN5O3/c1-5-6-7-8-26-15(23-16-18(22)24-20(21)25-19(16)26)11-12-9-13(27-2)17(29-4)14(10-12)28-3/h5,9-10H,1,6-8,11H2,2-4H3,(H2,22,24,25)", "smiles": "COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC=C)cc(OC)c1OC"}, {"compound_id": 3235071, "pref_name": "4-[(2,4-DINITROPHENYL)AZO]-N-PHENYLNAPHTHALEN-1-AMINE", "inchikey": "LDNMUBGKPCFSHV-UHFFFAOYSA-N", "inchi": "InChI=1/C22H15N5O4/c28-26(29)16-10-11-21(22(14-16)27(30)31)25-24-20-13-12-19(17-8-4-5-9-18(17)20)23-15-6-2-1-3-7-15/h1-14,23H", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(NC=3C=CC=CC3)C=4C=CC=CC24)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3428904, "pref_name": "N-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-METHANESULFONAMIDE ", "inchikey": "GAGINRGEOSSTNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6O3S/c1-3-4-7-21-15-14-20(16-26-35(2,33)34)25(32)31(21)17-18-10-12-19(13-11-18)22-8-5-6-9-23(22)24-27-29-30-28-24/h5-6,8-15,26H,3-4,7,16-17H2,1-2H3,(H,27,28,29,30)", "smiles": "CCCCC1=CC=C(CNS(=O)(=O)C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3433911, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2,6-DIISOPROPYLPHENYL)DIAZENYL)(NITRO)-METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "VEYFXGGKZHIXJI-DKDYXLSVSA-N", "inchi": "InChI=1S/C22H27ClN6O2/c1-14(2)17-6-5-7-18(15(3)4)20(17)26-27-22(29(30)31)21-24-10-11-28(21)13-16-8-9-19(23)25-12-16/h5-9,12,14-15,24H,10-11,13H2,1-4H3/b22-21+,27-26+", "smiles": "CC(C)c1cccc(C(C)C)c1N=N\\C(=C/2\\NCCN2Cc3ccc(Cl)nc3)\\[N+](=O)[O-]"}, {"compound_id": 3197470, "pref_name": "6-DECENOIC ACID", "inchikey": "IZOFWCYKCWUJBY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h4-5H,2-3,6-9H2,1H3,(H,11,12)", "smiles": "O=C(O)CCCCC=CCCC"}, {"compound_id": 3236973, "pref_name": "4,17-DIHYDROXYPREGN-4-ENE-3,20-DIONE 4-ACETATE 17-HEXANOATE", "inchikey": "WRZVFSQVZDEDIK-NTLFILIOSA-N", "inchi": "InChI=1S/C29H42O6/c1-6-7-8-9-25(33)35-29(18(2)30)17-13-22-20-10-11-23-26(34-19(3)31)24(32)14-15-27(23,4)21(20)12-16-28(22,29)5/h20-22H,6-17H2,1-5H3/t20-,21+,22+,27-,28+,29+/m1/s1", "smiles": "CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=C(OC(=O)C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C"}, {"compound_id": 3224502, "pref_name": "2-AMINO-6-((1R,2S)-1,2-DIHYDROXYPROPYL)-7,8-DIHYDRO-4(1H)-PTERIDINONE", "inchikey": "FEMXZDUTFRTWPE-DZSWIPIPSA-N", "inchi": "InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1", "smiles": "CC(C(C1=NC2=C(NC1)NC(=NC2=O)N)O)O"}, {"compound_id": 3449419, "pref_name": "METHYL 3-METHOXY-2-(2-((2-MORPHOLINO-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "QPUFWHJUHHZFCT-DTQAZKPQSA-N", "inchi": "InChI=1S/C21H22F3N3O5/c1-29-13-16(19(28)30-2)15-6-4-3-5-14(15)12-32-18-11-17(21(22,23)24)25-20(26-18)27-7-9-31-10-8-27/h3-6,11,13H,7-10,12H2,1-2H3/b16-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(n2)N3CCOCC3)C(F)(F)F"}, {"compound_id": 3439876, "pref_name": "(Z)-4-((4-(4-CHLOROPHENYL)-3-METHYL-6-OXO-1-PHENYLPYRAZOLO[3,4-D]THIAZOLO[3,2-A]PYRIMIDIN-7(1H,4H,6H)-YLIDENE)METHYL)BENZONITRILE", "inchikey": "QFRXRWFDMDCQAC-HAHDFKILSA-N", "inchi": "InChI=1S/C28H18ClN5OS/c1-17-24-25(20-11-13-21(29)14-12-20)33-27(35)23(15-18-7-9-19(16-30)10-8-18)36-28(33)31-26(24)34(32-17)22-5-3-2-4-6-22/h2-15,25H,1H3/b23-15-", "smiles": "Cc1nn(c2ccccc2)c3N=C4S\\C(=C/c5ccc(cc5)C#N)\\C(=O)N4C(c6ccc(Cl)cc6)c13"}, {"compound_id": 3430291, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-C]PYRIDIN-4-YL)PHENYL)-3-(4-FLUORO-3-METHYLPHENYL)UREA", "inchikey": "OHAWPPHSUKQECV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FN6O/c1-11-8-14(6-7-16(11)21)25-20(28)24-13-4-2-12(3-5-13)15-9-23-10-17-18(15)19(22)27-26-17/h2-10H,1H3,(H3,22,26,27)(H2,24,25,28)", "smiles": "Cc1cc(NC(=O)Nc2ccc(cc2)c3cncc4[nH]nc(N)c34)ccc1F"}, {"compound_id": 3259696, "pref_name": "DODECAN-5-OL", "inchikey": "AVERNHDYEFYHIV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O/c1-3-5-7-8-9-11-12(13)10-6-4-2/h12-13H,3-11H2,1-2H3", "smiles": "OC(CCCC)CCCCCCC"}, {"compound_id": 3207489, "pref_name": "BUTANAMIDE", "inchikey": "DNSISZSEWVHGLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)", "smiles": "CCCC(=O)N"}, {"compound_id": 3255738, "pref_name": "2-OCTYLUNDECANEDIOIC ACID", "inchikey": "IGMCTDOFLKWLPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36O4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)(H,22,23)", "smiles": "O=C(O)CCCCCCCCC(C(=O)O)CCCCCCCC"}, {"compound_id": 3234192, "pref_name": "SUCROSE, MONOALLYL ETHER", "inchikey": "PUHSGHNPZPIVLH-WYJKLPQKSA-N", "inchi": "InChI=1S/C15H26O11/c1-2-3-23-12-11(21)9(19)7(4-16)24-14(12)26-15(6-18)13(22)10(20)8(5-17)25-15/h2,7-14,16-22H,1,3-6H2/t7-,8-,9-,10-,11+,12-,13+,14-,15?/m1/s1", "smiles": "OC[C@H]1O[C@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCC=C)[C@@H](O)[C@@H]1O"}, {"compound_id": 3258454, "pref_name": "NAPHTHALENE-1,2,4-TRIYL TRIACETATE", "inchikey": "QJECYGRWVGWSQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O6/c1-9(17)20-14-8-15(21-10(2)18)16(22-11(3)19)13-7-5-4-6-12(13)14/h4-8H,1-3H3", "smiles": "CC(=O)Oc1cc(OC(=O)C)c2ccccc2c1OC(=O)C"}, {"compound_id": 3227734, "pref_name": "SILICIC ACID, ALUMINUM SODIUM SALT", "inchikey": "NGXPNNPCZMXOCJ-UHFFFAOYSA-N", "inchi": "InChI=1/Al.Na.O3Si/c;;1-4(2)3/q+3;+1;-2", "smiles": "[Na+].[Al+3].[O-][Si](=O)[O-]"}, {"compound_id": 3260535, "pref_name": "2,5-FURANDIONE, DIHYDRO-3-(TETRAPROPENYL)-, REACTION PRODUCTS WITH TRIETHYLENETETRAMINE", "inchikey": "HMPKEASQQFCPHT-XWFIVDQISA-N", "inchi": "InChI=1S/C16H20O3/c1-5-8-11(4)12(9-6-2)14-13(10-7-3)15(17)19-16(14)18/h5-10,13-14H,1-4H3/b8-5+,9-6+,10-7+,12-11-", "smiles": "C/C=C/C1C(C(=O)OC1=O)C(/C=C/C)=C(C)C=CC.NCCNCCNCCN;C/C=C/C1C(C(=O)OC1=O)C(/C=C/C)=C(C)C=CC.Cc2cccc3n[nH]nc23"}, {"compound_id": 3255606, "pref_name": "SODIUM 5-OXO-1-PALMITOYL-L-PROLINATE", "inchikey": "YHJSWPBXHVITHU-FERBBOLQSA-M", "inchi": "InChI=1/C21H37NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(25)26)16-17-20(22)24;/h18H,2-17H2,1H3,(H,25,26);/q;+1/p-1", "smiles": "[Na+].O=C(N1C(=O)CCC1C(=O)[O-])CCCCCCCCCCCCCCC"}, {"compound_id": 3251805, "pref_name": "BENZYL N6-BENZYLOXYCARBONYL-L-LYSINATE HYDROCHLORIDE", "inchikey": "XHBTZNKKLKICJY-FYZYNONXSA-N", "inchi": "InChI=1/C21H26N2O4.ClH/c22-19(20(24)26-15-17-9-3-1-4-10-17)13-7-8-14-23-21(25)27-16-18-11-5-2-6-12-18;/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25);1H", "smiles": "Cl.O=C(OCC=1C=CC=CC1)NCCCCC(N)C(=O)OCC=2C=CC=CC2"}, {"compound_id": 3223020, "pref_name": "CADMIUM DIFORMATE", "inchikey": "BAAYWLNVHTVAJJ-UHFFFAOYSA-L", "inchi": "InChI=1/2CH2O2.Cd/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2", "smiles": "[Cd+2].[O-]C=O.[O-]C=O"}, {"compound_id": 3258229, "pref_name": "CHLORODIFLUOROACETYL FLUORIDE", "inchikey": "GLIRIYXDZMHXGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C2ClF3O/c3-2(5,6)1(4)7", "smiles": "O=C(F)C(F)(F)Cl"}, {"compound_id": 3213538, "pref_name": "3,5-DICHLOROPYRIDIN-4-AMINE", "inchikey": "ISIQAMHROGZHOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4Cl2N2/c6-3-1-9-2-4(7)5(3)8/h1-2H,(H2,8,9)", "smiles": "Nc1c(Cl)cncc1Cl"}, {"compound_id": 3448207, "pref_name": "2,2-DICHLORO-N-(1-(4,5-DICHLOROTHIOPHEN-2-YL)ETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "CXGZXCNWHMJWFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl4NOS/c1-4-12(7(3)13(12,16)17)11(19)18-6(2)9-5-8(14)10(15)20-9/h5-7H,4H2,1-3H3,(H,18,19)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c2cc(Cl)c(Cl)s2"}, {"compound_id": 3212747, "pref_name": "2,2,4-TRIMETHYLPENTYL LAURATE", "inchikey": "AOVJXHIIJRHNOT-UHFFFAOYSA-N", "inchi": "InChI=1/C20H40O2/c1-6-7-8-9-10-11-12-13-14-15-19(21)22-17-20(4,5)16-18(2)3/h18H,6-17H2,1-5H3", "smiles": "O=C(OCC(C)(C)CC(C)C)CCCCCCCCCCC"}, {"compound_id": 3443407, "pref_name": "6-(2,2'-BITHIOPHENE-5-YL)NICOTINAMIDINE", "inchikey": "FUHIHDHPHBAGCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3S2/c15-14(16)9-3-4-10(17-8-9)11-5-6-13(19-11)12-2-1-7-18-12/h1-8H,(H3,15,16)", "smiles": "NC(=N)c1ccc(nc1)c2ccc(s2)c3cccs3"}, {"compound_id": 3446492, "pref_name": "7-(2-OCTYNYLOXY)COUMARIN", "inchikey": "YAIDXAIUSAZPOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O3/c1-2-3-4-5-6-7-12-19-15-10-8-14-9-11-17(18)20-16(14)13-15/h8-11,13H,2-5,12H2,1H3", "smiles": "CCCCCC#CCOc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3248291, "pref_name": "2-[[[[5-[[[4-[[(HEPTADECAFLUOROOCTYL)SULPHONYL]METHYLAMINO]BUTOXY]CARBONYL]AMINO]-2-METHYLPHENYL]AMINO]CARBONYL]OXY]PROPYL METHACRYLATE", "inchikey": "UJJKZLHNWMZYJC-UHFFFAOYSA-N", "inchi": "InChI=1/C29H30F17N3O8S/c1-14(2)19(50)56-13-16(4)57-21(52)48-18-12-17(9-8-15(18)3)47-20(51)55-11-7-6-10-49(5)58(53,54)29(45,46)27(40,41)25(36,37)23(32,33)22(30,31)24(34,35)26(38,39)28(42,43)44/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,47,51)(H,48,52)", "smiles": "O=C(OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC1=CC=C(C(=C1)NC(=O)OC(C)COC(=O)C(=C)C)C"}, {"compound_id": 3457764, "pref_name": "5,6-DIFLUORO-1'-PENTYL-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-ONE", "inchikey": "JJFQLYUVJGTGIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F2NO2/c1-2-3-6-9-23-17-8-5-4-7-13(17)20(19(23)24)12-25-18-11-16(22)15(21)10-14(18)20/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3", "smiles": "CCCCCN1C(=O)C2(COc3cc(F)c(F)cc23)c4ccccc14"}, {"compound_id": 3195528, "pref_name": "2,4,6-TRIS((BIS(2-HYDROXYETHYL)AMINO)METHYL)PHENOL", "inchikey": "XWRUCIJUEHCQDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H39N3O7/c25-7-1-22(2-8-26)15-18-13-19(16-23(3-9-27)4-10-28)21(31)20(14-18)17-24(5-11-29)6-12-30/h13-14,25-31H,1-12,15-17H2", "smiles": "OCCN(CCO)Cc1cc(CN(CCO)CCO)c(O)c(CN(CCO)CCO)c1"}, {"compound_id": 3257003, "pref_name": "(R)-3,7-DIMETHYLOCT-6-ENAL", "inchikey": "NEHNMFOYXAPHSD-UHFFFAOYSA-N", "smiles": "CC(CCC=C(C)C)CC=O"}, {"compound_id": 3193153, "pref_name": "6,10-DIMETHYLUNDECA-5,9-DIEN-2-ONE", "inchikey": "HNZUNIKWNYHEJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3", "smiles": "C/C(C)=CCCC(C)=CCCC(C)=O"}, {"compound_id": 3247285, "pref_name": "BENZENE, (METHYLTHIO)-", "inchikey": 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"InChI=1S/C40H82O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-42-21-23-44-25-27-46-29-31-48-33-35-50-37-39-52-40-38-51-36-34-49-32-30-47-28-26-45-24-22-43-20-18-41/h41H,2-40H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3450237, "pref_name": "2-(3,4-DIFLUOROPHENYL)BENZO[D]THIAZOLE", "inchikey": "VOWQOJZCCMRNQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7F2NS/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)17-13/h1-7H", "smiles": "Fc1ccc(cc1F)c2nc3ccccc3s2"}, {"compound_id": 3447960, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(2-(O-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "RKTFGAJTSQFADF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O2/c1-4-16-19(22)20(25(3)24-16)21(26)23-13-15-10-6-8-12-18(15)27-17-11-7-5-9-14(17)2/h5-12H,4,13H2,1-3H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccccc2Oc3ccccc3C)c1Cl"}, {"compound_id": 3200586, "pref_name": "ESTR-4-ENE-3,17-DIONE", "inchikey": "JRIZOGLBRPZBLQ-QXUSFIETSA-N", "inchi": "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34"}, {"compound_id": 3442074, "pref_name": "10-OXOWIDDROL", "inchikey": "DTHMBAJOMPWLNV-LSDHHAIUSA-N", "inchi": "InChI=1S/C15H24O2/c1-13(2)11-5-8-15(4,17)10-9-14(11,3)7-6-12(13)16/h5,17H,6-10H2,1-4H3/t14-,15+/m0/s1", "smiles": "C[C@]1(O)CC[C@]2(C)CCC(=O)C(C)(C)C2=CC1"}, {"compound_id": 3218768, "pref_name": "ANTIRRHININ", "inchikey": "JCGQHUSHLRRUTM-XYGAWYNKSA-M", "inchi": "InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1", "smiles": "[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3227392, "pref_name": "(3AR,4AS,7AR,8S,9AR)-DECAHYDRO-7A-HYDROXY-4A,8-DIMETHYL-3-METHYLENEAZULENO[6,5-B]FURAN-2,5-DIONE (PERUVIN)", "inchikey": "JPWMRQZYTCWJHW-SAPLOEGBSA-N", "inchi": "InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)19-11)7-14(3)12(16)4-5-15(8,14)18/h8,10-11,18H,2,4-7H2,1,3H3/t8-,10+,11+,14+,15+/m0/s1", "smiles": "C[C@H]1C[C@@H]2[C@H](C[C@]3([C@]1(CCC3=O)O)C)C(=C)C(=O)O2"}, {"compound_id": 3455262, "pref_name": "4-HEPTANOYL-3-MESITYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "IXBNQKKHWPBEMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O3/c1-5-6-7-8-11-19(25)22-21(20-17(3)14-16(2)15-18(20)4)23(26)27-24(22)12-9-10-13-24/h14-15H,5-13H2,1-4H3", "smiles": "CCCCCCC(=O)C1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C"}, {"compound_id": 3440834, "pref_name": "5-[3-CHLORO-5-(4-ETHOXYPHENYL)THIOPHEN-2-YL]-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "ACTISZJPQIVENM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16Cl2FN3OS/c1-3-28-13-9-7-12(8-10-13)17-11-15(23)19(29-17)21-25-20(26-27(21)2)18-14(22)5-4-6-16(18)24/h4-11H,3H2,1-2H3", "smiles": "CCOc1ccc(cc1)c2cc(Cl)c(s2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3231114, "pref_name": "[D\u2010ASP\u00b3,DMADDA5]MCLA", "inchikey": "YEECPBMSOJOCFK-BSBXEUFZSA-N", "inchi": "InChI=1S/C44H63N7O12/c123(2)193342(59)5034(44(62)63)2236(53)4527(6)39(56)4731(161524(3)2025(4)35(52)2130131110121430)26(5)38(55)4832(43(60)61)171837(54)51(9)29(8)41(58)4628(7)40(57)4933/h1016,20,23,2528,3135,52H,8,1719,2122H2,17,9H3,(H,45,53)(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,50,59)(H,60,61)(H,62,63)/b1615+,2420+/t25,26,27,28+,31,32+,33,34+,35/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@@H](O)Cc1ccccc1"}, {"compound_id": 3197313, "pref_name": "ACTINOMYCIN D, 7-NITRO-", "inchikey": "BEHNYWOOBNQPQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O4S/c1-4-14-8-5-6-11-17(14)20(25(3,22)23)13-18(21)19-15-9-7-10-16(12-15)24-2/h5-12H,4,13H2,1-3H3,(H,19,21)", "smiles": "CCc1ccccc1N(CC(=O)Nc2cccc(OC)c2)[S](C)(=O)=O"}, {"compound_id": 3426636, "pref_name": "6-CHLORO-7-(4-IODO-PHENYLAMINO)-ISOQUINOLINE-5,8-DIONE ", "inchikey": "ZHCWPDKTHJKZEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8ClIN2O2/c16-12-13(19-9-3-1-8(17)2-4-9)15(21)11-7-18-6-5-10(11)14(12)20/h1-7,19H", "smiles": "ClC1=C(Nc2ccc(I)cc2)C(=O)c3cnccc3C1=O"}, {"compound_id": 3204290, "pref_name": "IMAZAPIC", "inchikey": "PVSGXWMWNRGTKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)", "smiles": "CC(C)C1(C)N=C(NC1=O)c1ncc(C)cc1C(O)=O"}, {"compound_id": 3214817, "pref_name": "1,1\u2032,1\u2032\u2032,1\u2032\u2032\u2032-(ETHYLENEDINITRILO)TETRAKIS(2-PROPANOL)", "inchikey": "NSOXQYCFHDMMGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3", "smiles": "CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O"}, {"compound_id": 3206505, "pref_name": "(3-BENZOYLPHENYL)ETHANENITRILE", "inchikey": "MHKMCTCMEDUINO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO/c16-10-9-12-5-4-8-14(11-12)15(17)13-6-2-1-3-7-13/h1-8,11H,9H2", "smiles": "O=C(c1ccccc1)c1cccc(CC#N)c1"}, {"compound_id": 3262350, "pref_name": "ACETAMIDE, N-(4-BROMO-2,6-DICHLORO-3-METHYLPHENYL)-", "inchikey": "MRPNWLPYJSSISQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8BrCl2NO/c1-4-6(10)3-7(11)9(8(4)12)13-5(2)14/h3H,1-2H3,(H,13,14)", "smiles": "CC(=O)Nc1c(Cl)cc(Br)c(C)c1Cl"}, {"compound_id": 3258797, "pref_name": "2,2',2''-[METHYLIDYNETRIS(THIO)]TRISACETIC ACID", "inchikey": "ZBNBQISDCFIEQC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O6S3/c8-4(9)1-14-7(15-2-5(10)11)16-3-6(12)13/h7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)", "smiles": "O=C(O)CSC(SCC(=O)O)SCC(=O)O"}, {"compound_id": 3243555, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 1,6-DIHYDROXY-", "inchikey": "GWDGEVHBWRIBPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O4/c12-7-2-4-8-6(5-7)1-3-9(10(8)13)11(14)15/h1-5,12-13H,(H,14,15)", "smiles": "OC(=O)c1c(O)c2ccc(O)cc2cc1"}, {"compound_id": 3233242, "pref_name": "CYCLODODECANE, 1-METHOXY-1-METHYL-", "inchikey": "QACBYNLZEUNZSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O/c1-14(15-2)12-10-8-6-4-3-5-7-9-11-13-14/h3-13H2,1-2H3", "smiles": "COC1(C)CCCCCCCCCCC1"}, {"compound_id": 3246240, "pref_name": "LITHIUM 2-(ACETYLAMINO)ETHANESULPHONATE", "inchikey": "RXGCWMIGJZJKRQ-UHFFFAOYSA-M", "inchi": "InChI=1/C4H9NO4S.Li/c1-4(6)5-2-3-10(7,8)9;/h2-3H2,1H3,(H,5,6)(H,7,8,9);/q;+1/p-1", "smiles": "[Li+].O=C(NCCS(=O)(=O)[O-])C"}, {"compound_id": 3194278, "pref_name": "BIS(BROMOPROPYL) CHLOROETHYL PHOSPHATE", "inchikey": "MXXNFGSAOWFTQG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16Br2ClO4P/c1-4-7(9)14-16(12,13-6(3)11)15-8(10)5-2/h6-8H,4-5H2,1-3H3", "smiles": "O=P(OC(Cl)C)(OC(Br)CC)OC(Br)CC"}, {"compound_id": 3219527, "pref_name": "CEFTIZOXIME ALAPIVOXIL", "inchikey": "VOPANQNVVCPHQR-IVVGYLHBSA-N", "inchi": "InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29)/b27-13-/t10-,14+,18+/m0/s1", "smiles": "CON=C(C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)c3csc(NC(=O)[C@H](C)N)n3"}, {"compound_id": 3237827, "pref_name": "BENZENEPROPANOIC ACID, 3-(2H-BENZOTRIAZOL-2-YL)-5-(1,1-DIMETHYLETHYL)-4-HYDROXY-", "inchikey": "OYGYNUPKLMDVHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O3/c1-19(2,3)13-10-12(8-9-17(23)24)11-16(18(13)25)22-20-14-6-4-5-7-15(14)21-22/h4-7,10-11,25H,8-9H2,1-3H3,(H,23,24)", "smiles": "CC(C)(C)c1cc(CCC(O)=O)cc(c1O)-n1nc2ccccc2n1"}, {"compound_id": 3247621, "pref_name": "2-(BUTAN-2-YL)PHENOL", "inchikey": "NGFPWHGISWUQOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3", "smiles": "CCC(C)c1ccccc1O"}, {"compound_id": 3257877, "pref_name": "HEXACALCIUM HEXAOXOTRIS[SULPHATO(2-)]DIALUMINATE(12-)", "inchikey": "UVVXCQIXXJDZID-UHFFFAOYSA-H", "inchi": "InChI=1S/2Al.6Ca.3H2O4S.6O/c;;;;;;;;3*1-5(2,3)4;;;;;;/h;;;;;;;;3*(H2,1,2,3,4);;;;;;/q2*+3;;;;;;;;;;;;;;;/p-6", "smiles": "[Al+3].[Al+3].O=[Ca].O=[Ca].O=[Ca].O=[Ca].O=[Ca].O=[Ca].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O"}, {"compound_id": 3223914, "pref_name": "VINYL DOCOSANOATE", "inchikey": "RLPIKSHMNSAWRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h4H,2-3,5-23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OC=C"}, {"compound_id": 3214645, "pref_name": "STILBENECARBOXYLIC ACID", "inchikey": "MGJDPQKVELOHMT-ZHACJKMWSA-N", "inchi": "InChI=1/C15H12O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-11H,(H,16,17)", "smiles": "O=C(O)C=1C=CC=CC1C=CC=2C=CC=CC2"}, {"compound_id": 3251798, "pref_name": "BENZAMIDE, 2,4-DIHYDROXY-N-(2-HYDROXYETHYL)-", "inchikey": "HHSJOVPBCHTADG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4/c11-4-3-10-9(14)7-2-1-6(12)5-8(7)13/h1-2,5,11-13H,3-4H2,(H,10,14)", "smiles": "OCCNC(=O)c1c(O)cc(O)cc1"}, {"compound_id": 3214862, "pref_name": "ACETAMIDE, N-[P-ACETYL-.BETA.-HYDROXY-.ALPHA.-(HYDROXYMETHYL)PHENETHYL]-2, 2-DICHLORO-, D-THREO- (8CI)", "inchikey": "PKUBDVAOXLEWBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)", "smiles": "CC(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl"}, {"compound_id": 3253306, "pref_name": "DIOCTADECYL 3-METHYL-4-HYDROXY-5-TERT-BUTYL BENZYLMALONATE", "inchikey": "BWGPMQNKDCPWGG-UHFFFAOYSA-L", "inchi": "InChI=1S/C51H92O5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(44-41-43(3)47(52)46(42-44)50(4,5)6)51(48(53)54,49(55)56)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h41-42,45,52H,7-40H2,1-6H3,(H,53,54)(H,55,56)/p-2", "smiles": "CCCCCCCCCCCCCCCCCCC(C1=CC(=C(O)C(C)=C1)C(C)(C)C)C(CCCCCCCCCCCCCCCCCC)(C([O-])=O)C([O-])=O"}, {"compound_id": 3247205, "pref_name": "4-HYDROXYPHENYLMALONIC ACID", "inchikey": "RXVOSJKRWDTBBH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8O5/c10-6-3-1-5(2-4-6)7(8(11)12)9(13)14/h1-4,7,10H,(H,11,12)(H,13,14)", "smiles": "O=C(O)C(C(=O)O)C1=CC=C(O)C=C1"}, {"compound_id": 3460516, "pref_name": "N-(4-FLUOROBENZYL)-2-[(3-METHYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "BNICRAHEVLRSOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16FN5O2S/c1-12-19(28)24-18-15-4-2-3-5-16(15)23-20(26(18)25-12)29-11-17(27)22-10-13-6-8-14(21)9-7-13/h2-9H,10-11H2,1H3,(H,22,27)", "smiles": "CC1=NN2C(=Nc3ccccc3C2=NC1=O)SCC(=O)NCc4ccc(F)cc4"}, {"compound_id": 3441545, "pref_name": "4-(BUTYLIMINO)-7-METHYL-1H-PYRAZOLO[1,5-C][1,3,5]THIADIAZIN-2(4H)-ONE", "inchikey": "UNGVUBZUWZKKSM-PKNBQFBNSA-N", "inchi": "InChI=1S/C10H14N4OS/c1-3-4-5-11-9-14-8(6-7(2)13-14)12-10(15)16-9/h6H,3-5H2,1-2H3,(H,12,15)/b11-9+", "smiles": "CCCC\\N=C/1\\SC(=O)Nc2cc(C)nn12"}, {"compound_id": 3221368, "pref_name": "IDAVERINE", "inchikey": "FUWZBLSXACKFQX-IBGZPJMESA-N", "inchi": "InChI=1S/C24H39N3O3/c1-6-26(19(2)18-20-9-11-22(30-5)12-10-20)15-7-8-23(28)27-16-13-21(14-17-27)24(29)25(3)4/h9-12,19,21H,6-8,13-18H2,1-5H3/t19-/m0/s1", "smiles": "CCN(CCCC(=O)N1CCC(CC1)C(=O)N(C)C)[C@@H](C)CC2=CC=C(C=C2)OC"}, {"compound_id": 3436004, "pref_name": "5-CHLORO-3-(3-CHLOROPROPYL)-1,3-BENZOXAZOL-2(3H)-ONE", "inchikey": "OPFCKMRHLBCCES-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl2NO2/c11-4-1-5-13-8-6-7(12)2-3-9(8)15-10(13)14/h2-3,6H,1,4-5H2", "smiles": "ClCCCN1C(=O)Oc2ccc(Cl)cc12"}, {"compound_id": 3460425, "pref_name": "(S,E)-7-METHOXY-1-(PYRROLIDIN-1-YL)TETRADEC-4-EN-1-ONE", "inchikey": "FBAKDCOAFPBURK-KOEDOTQGSA-N", "inchi": "InChI=1S/C19H35NO2/c1-3-4-5-6-8-13-18(22-2)14-9-7-10-15-19(21)20-16-11-12-17-20/h7,9,18H,3-6,8,10-17H2,1-2H3/b9-7+/t18-/m0/s1", "smiles": "CCCCCCC[C@@H](C\\C=C\\CCC(=O)N1CCCC1)OC"}, {"compound_id": 2127474, "pref_name": "NALDEMEDINE", "inchikey": "AXQACEQYCPKDMV-RZAWKFBISA-N", "inchi": "InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1", "smiles": "CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1"}, {"compound_id": 3454118, "pref_name": "N,N-DIETHYL-N'-TOSYLPALMITIMIDAMIDE", "inchikey": "MTSLNOOLVMBUFF-DQSJHHFOSA-N", "inchi": "InChI=1S/C27H48N2O2S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-27(29(6-2)7-3)28-32(30,31)26-23-21-25(4)22-24-26/h21-24H,5-20H2,1-4H3/b28-27-", "smiles": "CCCCCCCCCCCCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(CC)CC"}, {"compound_id": 3255539, "pref_name": "2-PHENYLBUTYROPHENONE", "inchikey": "UHKJKVIZTFFFSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O/c1-2-15(13-9-5-3-6-10-13)16(17)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3", "smiles": "CCC(C(=O)c1ccccc1)c2ccccc2"}, {"compound_id": 3431189, "pref_name": "CYCLO-(L-PROLYL-TRANS-4-HYDROXY-L-PROLYL) ", "inchikey": "NUWIAVSANIAUAA-CSMHCCOUSA-N", "inchi": "InChI=1S/C10H14N2O3/c13-6-4-8-10(15)11-3-1-2-7(11)9(14)12(8)5-6/h6-8,13H,1-5H2/t6-,7+,8+/m1/s1", "smiles": "O[C@@H]1C[C@@H]2N(C1)C(=O)[C@@H]3CCCN3C2=O"}, {"compound_id": 3435483, "pref_name": "PAPYRACILLIC ACID", "inchikey": "UEYMIBGYKZFDMD-MQOMDTIOSA-N", "inchi": "InChI=1S/C11H14O5/c1-6-7(2)11(16-10(6,3)13)8(14-4)5-9(12)15-11/h5-6,13H,2H2,1,3-4H3/t6-,10+,11+/m0/s1", "smiles": "COC1=CC(=O)O[C@]12O[C@@](C)(O)[C@@H](C)C2=C"}, {"compound_id": 3217530, "pref_name": "INOSITOL 1,2,6-TRIPHOSPHATE", "inchikey": "GKDKOMAJZATYAY-GCVPSNMTSA-N", "inchi": "InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1?,2-,3+,4-,5-,6?/m1/s1", "smiles": "OC1[C@@H](O)[C@@H](O[P](O)(O)=O)C(O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O"}, {"compound_id": 2123998, "pref_name": "FLAVOXATE HYDROCHLORIDE", "inchikey": "XOEVKNFZUQEERE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H", "smiles": "Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O.Cl"}, {"compound_id": 3248099, "pref_name": "DIPHENYLMETHYL (6R-TRANS)-3-METHYL-8-OXO-7-(PHENYLACETAMIDO)-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE", "inchikey": "KRSQRWDTNJRUNK-CUBQBAPOSA-N", "inchi": "InChI=1/C29H26N2O4S/c1-19-18-36-28-24(30-23(32)17-20-11-5-2-6-12-20)27(33)31(28)25(19)29(34)35-26(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)", "smiles": "O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C3=C(C)CSC4N3C(=O)C4NC(=O)CC=5C=CC=CC5"}, {"compound_id": 2123639, "pref_name": "DEXAMETHASONE ACETATE", "inchikey": "AKUJBENLRBOFTD-RPRRAYFGSA-N", "inchi": "InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"}, {"compound_id": 3248033, "pref_name": "TRIHEXYLALUMINIUM", "inchikey": "ORYGRKHDLWYTKX-UHFFFAOYSA-N", "inchi": "InChI=1/3C6H13.Al/c3*1-3-5-6-4-2;/h3*1,3-6H2,2H3;/rC18H39Al/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3", "smiles": "CCCCCC[Al](CCCCCC)CCCCCC"}, {"compound_id": 3234955, "pref_name": "2,4,5-TRIMETHYLHEPTA-2,6-DIENAL", "inchikey": "JPZHEFRWMYVYQE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-5-9(3)10(4)6-8(2)7-11/h5-7,9-10H,1H2,2-4H3", "smiles": "O=CC(=CC(C)C(C=C)C)C"}, {"compound_id": 3254993, "pref_name": "PERFLUOROOCTYL IODIDE", "inchikey": "KWXGJTSJUKTDQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F17I/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26", "smiles": "FC(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3226556, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 12 EO", "inchikey": "HHSZGGFKTJVWOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H84O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-46-17-19-48-21-23-50-25-27-52-29-31-54-33-35-56-37-38-57-36-34-55-32-30-53-28-26-51-24-22-49-20-18-47-16-14-42(45)58-40-41(44)39-43/h41,43-44H,2-40H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3231487, "pref_name": "3-METHYL-2-PENTYLCYCLOPENTAN-1-OL", "inchikey": "AASLUBJZRBOXBK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h9-12H,3-8H2,1-2H3", "smiles": "OC1CCC(C)C1CCCCC"}, {"compound_id": 3246128, "pref_name": "PYRIMIDINE, 4-METHYL-", "inchikey": "LVILGAOSPDLNRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3", "smiles": "CC1=CC=NC=N1"}, {"compound_id": 3441972, "pref_name": "RAPALEXIN A", "inchikey": "DJDFPSQNQFBWJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2OS/c1-13-9-4-2-3-7-10(9)8(5-11-7)12-6-14/h2-5,11H,1H3", "smiles": "COc1cccc2[nH]cc(N=C=S)c12"}, {"compound_id": 3435788, "pref_name": "ETHYL 2,4-DIOXO-4-PHENYL-3-(2-PHENYLHYDRAZONO)BUTANOATE", "inchikey": "JCRTZIDPRHGEFR-HKWRFOASSA-N", "inchi": "InChI=1S/C18H16N2O4/c1-2-24-18(23)17(22)15(16(21)13-9-5-3-6-10-13)20-19-14-11-7-4-8-12-14/h3-12,19H,2H2,1H3/b20-15-", "smiles": "CCOC(=O)C(=O)\\C(=N/Nc1ccccc1)\\C(=O)c2ccccc2"}, {"compound_id": 3435268, "pref_name": "3-((2-FLUOROPHENYL)DISULFANYL)-5-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "VQKLRTBBNAOBTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8FN3S2/c1-6-11-9(13-12-6)15-14-8-5-3-2-4-7(8)10/h2-5H,1H3,(H,11,12,13)", "smiles": "Cc1nc(SSc2ccccc2F)n[nH]1"}, {"compound_id": 3255709, "pref_name": "ZINC P-TERT-BUTYLBENZOATE", "inchikey": "LYSLZRDZOBAUFL-UHFFFAOYSA-L", "inchi": "InChI=1/2C11H14O2.Zn/c2*1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h2*4-7H,1-3H3,(H,12,13);/q;;+2/p-2", "smiles": "[Zn+2].CC(C)(C)c1ccc(cc1)C(=O)[O-].CC(C)(C)c2ccc(cc2)C(=O)[O-]"}, {"compound_id": 3240960, "pref_name": "CHOLESTA-4,6-DIEN-3\u00df-YL BENZOATE", "inchikey": "KJRLFFDMSLSIGS-LLHZKFLPSA-N", "inchi": "InChI=1/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,22-24,27-31H,9-11,16-21H2,1-5H3", "smiles": "O=C(OC1C=C2C=CC3C(CCC4(C)C3CCC4C(C)CCCC(C)C)C2(C)CC1)C=5C=CC=CC5"}, {"compound_id": 3200449, "pref_name": "4-AMINO-5-FLUORO-1-[(2R,3S,5S)-2-(HYDROXYMETHYL)-3-OXO-1,3LAMBDA~4~-OXATHIOLAN-5-YL]PYRIMIDIN-2(1H)-ONE", "inchikey": "DMOMZPWPIDCLMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14)", "smiles": "Nc1nc(=O)n(cc1F)C1CS(=O)C(CO)O1"}, {"compound_id": 3246199, "pref_name": "2-CHLORO-3-NITRO-5-(TRIFLUOROMETHYL)ANILINE", "inchikey": "DYNANBWWSGPRGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClF3N2O2/c8-6-4(12)1-3(7(9,10)11)2-5(6)13(14)15/h1-2H,12H2", "smiles": "Nc1cc(cc(c1Cl)N(=O)=O)C(F)(F)F"}, {"compound_id": 3445099, "pref_name": "2-[(3AR,7AS)-1,3-DIOXO-1,3,3A,4,7,7A-HEXAHYDRO-2H-ISOINDOL-2-YL]ETHYL2,5-DIFLUOROBENZOATE", "inchikey": "AEUGKVCQLHUKBW-TXEJJXNPSA-N", "inchi": "InChI=1S/C17H15F2NO4/c18-10-5-6-14(19)13(9-10)17(23)24-8-7-20-15(21)11-3-1-2-4-12(11)16(20)22/h1-2,5-6,9,11-12H,3-4,7-8H2/t11-,12+", "smiles": "Fc1ccc(F)c(c1)C(=O)OCCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O"}, {"compound_id": 3215923, "pref_name": "(2-AMINOETHYL)TRIMETHYL CHLORIDE HYDROCHLORIDE", "inchikey": "QMRGNVUDLXOZPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H15N2/c1-7(2,3)5-4-6/h4-6H2,1-3H3/q+1", "smiles": "[Cl-].C[N+](C)(C)CCN"}, {"compound_id": 3214459, "pref_name": "1,1,1-TRIFLUORO-5,5-DIMETHYLHEXANE-2,4-DIONE", "inchikey": "BVPKYBMUQDZTJH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H2,1-3H3", "smiles": "O=C(CC(=O)C(C)(C)C)C(F)(F)F"}, {"compound_id": 3427565, "pref_name": "2-ISOPROPOXY-3-[4-(5-PHENYL-[1,2,4]OXADIAZOL-3-YLMETHOXY)-PHENYL]-PROPIONIC ACID ", "inchikey": "ZERSZVIQLKNOSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O5/c1-14(2)27-18(21(24)25)12-15-8-10-17(11-9-15)26-13-19-22-20(28-23-19)16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3,(H,24,25)", "smiles": "CC(C)OC(Cc1ccc(OCc2noc(n2)c3ccccc3)cc1)C(=O)O"}, {"compound_id": 3244421, "pref_name": "SPIROXAMIN-N-OXID", "inchikey": "QASCBKIDDFXULU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35NO3/c1-6-12-19(20,7-2)13-16-14-21-18(22-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3", "smiles": "CCCN(=O)(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1"}, {"compound_id": 3455295, "pref_name": "2-(CHLOROMETHYL)-1-(METHYLSULFONYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "XHMADHOBJDAENF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN2O2S/c1-15(13,14)12-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6H2,1H3", "smiles": "CS(=O)(=O)n1c(CCl)nc2ccccc12"}, {"compound_id": 3431475, "pref_name": "7-PROPOXYCOUMARIN", "inchikey": "FCCCOTWGEKNZMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h3-6,8H,2,7H2,1H3", "smiles": "CCCOc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3446103, "pref_name": "3,6-DIMETHYL-9-(2-TRIFLUOROMETHYL-4-FLUOROPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "DTWSMFKTCNZWLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F4NO2/c1-10-5-15-20(17(28)7-10)19(21-16(27-15)6-11(2)8-18(21)29)13-4-3-12(23)9-14(13)22(24,25)26/h3-4,9-11,19,27H,5-8H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4ccc(F)cc4C(F)(F)F)C(=O)CC(C)C3"}, {"compound_id": 3259944, "pref_name": "1,2-DICHLOROPROPANE", "inchikey": "KNKRKFALVUDBJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3", "smiles": "CC(Cl)CCl"}, {"compound_id": 3251609, "pref_name": "P-NITROPHENYL N-[(BENZYLOXY)CARBONYL]-L-ISOLEUCINATE", "inchikey": "NJDZCCJYUBNBMK-IBYPIGCZSA-N", "inchi": "InChI=1/C20H22N2O6/c1-3-14(2)18(21-20(24)27-13-15-7-5-4-6-8-15)19(23)28-17-11-9-16(10-12-17)22(25)26/h4-12,14,18H,3,13H2,1-2H3,(H,21,24)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])C(C)CC"}, {"compound_id": 2322414, "pref_name": "WNT-974", "inchikey": "XXYGTCZJJLTAGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)", "smiles": "Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1"}, {"compound_id": 3237500, "pref_name": "2-ISOPROPYL-5,5-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID", "inchikey": "JLLDUMMFTKVTLS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NO2S/c1-5(2)7-10-6(8(11)12)9(3,4)13-7/h5-7,10H,1-4H3,(H,11,12)", "smiles": "O=C(O)C1NC(SC1(C)C)C(C)C"}, {"compound_id": 3240935, "pref_name": "1-CHLORO-4-FLUOROBENZENE", "inchikey": "RJCGZNCCVKIBHO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4ClF/c7-5-1-3-6(8)4-2-5/h1-4H", "smiles": "FC1=CC=C(Cl)C=C1"}, {"compound_id": 3261324, "pref_name": "2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-OCTADEC-6-ENOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHANAMINE (AMINES, C18 MOST STABLE UNSATURATED 17 EO)", "inchikey": "NRHOZVHFMTUETB-OUKQBFOZSA-N", "inchi": "InChI=1S/C52H105NO17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-54-21-23-56-25-27-58-29-31-60-33-35-62-37-39-64-41-43-66-45-47-68-49-51-70-52-50-69-48-46-67-44-42-65-40-38-63-36-34-61-32-30-59-28-26-57-24-22-55-20-18-53/h12-13H,2-11,14-53H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3458763, "pref_name": "3-METHYL-9-METHOXY-5-(4-CHLOROPHENYL)-2-(3,4,5-TRIMETHOXYPHENYL)-PYRIMIDO[4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "FXRCBDZXJZPZGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24ClN3O5/c1-15-30-26-24(28(33)32(15)18-12-22(35-3)27(37-5)23(13-18)36-4)20-14-19(34-2)10-11-21(20)31-25(26)16-6-8-17(29)9-7-16/h6-14H,1-5H3", "smiles": "COc1ccc2nc(c3ccc(Cl)cc3)c4N=C(C)N(C(=O)c4c2c1)c5cc(OC)c(OC)c(OC)c5"}, {"compound_id": 3203660, "pref_name": "BUTANE, 1-[2-[2-(1,1-DIMETHYLETHOXY)ETHOXY]ETHOXY]-", "inchikey": "WQQZDUVVRLTLIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O3/c1-5-6-7-13-8-9-14-10-11-15-12(2,3)4/h5-11H2,1-4H3", "smiles": "CCCCOCCOCCOC(C)(C)C"}, {"compound_id": 3452192, "pref_name": "4-{4-[1-ACETYL-5-(2,4-DICHLORO-PHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "TUTOBAPRBPKKFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19Cl2N3O3/c1-15(32)31-24(19-11-8-17(27)12-21(19)28)13-22(30-31)16-6-9-18(10-7-16)29-23-14-26(33)34-25-5-3-2-4-20(23)25/h2-12,14,24,29H,13H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(Cl)cc2Cl)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3213667, "pref_name": "3-HYDROXY-4-[(4-SULPHONAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "IRPXADUBAQAOKL-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)", "smiles": "OS(=O)(=O)c4ccc(N=Nc1c2ccc(cc2cc(c1O)S(O)(=O)=O)S(O)(=O)=O)c3ccccc34"}, {"compound_id": 3261201, "pref_name": "DISODIUM 5-CHLORO-6-[4,5-DIHYDRO-4-[[2-METHOXY-5-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]TOLUENE-3-SULPHONATE", "inchikey": "MDNHFVJYEPHAAQ-UHFFFAOYSA-L", "inchi": "InChI=1/C20H21ClN4O11S3.2Na/c1-11-8-14(38(29,30)31)9-15(21)19(11)25-20(26)18(12(2)24-25)23-22-16-10-13(4-5-17(16)35-3)37(27,28)7-6-36-39(32,33)34;;/h4-5,8-10,18H,6-7H2,1-3H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2OC)S(=O)(=O)CCOS(=O)(=O)[O-])C3=C(Cl)C=C(C=C3C)S(=O)(=O)[O-]"}, {"compound_id": 3252244, "pref_name": "OCTAHYDRO-7,7,8,8-TETRAMETHYL-2,3B-METHANO-3BH-CYCLOPENTA[1,3]CYCLOPROPA[1,2]BENZENE-4-CARBALDEHYDE", "inchikey": "DHERDKJNYUNHCB-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O/c1-13(2)6-5-10(9-17)16-12-7-11(14(16,3)4)8-15(12,13)16/h9-12H,5-8H2,1-4H3", "smiles": "O=CC1CCC(C)(C)C23CC4CC2C13C4(C)C"}, {"compound_id": 3240952, "pref_name": "METHYL 3-CHLORO-2,5-DIMETHYL-6-HYDROXY-P-ANISATE", "inchikey": "ALHKAHMAUJFZGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO4/c1-5-7(11(14)16-4)9(13)6(2)10(15-3)8(5)12/h13H,1-4H3", "smiles": "COC(=O)c1c(C)c(Cl)c(OC)c(C)c1O"}, {"compound_id": 3457859, "pref_name": "(2S,3S)-2-AMINO-N-(5-((E)-3-(FURAN-2-YL)ACRYLAMIDO)-2-HYDROXYPHENYL)-3-METHYLPENTANAMIDE HYDROCHLORIDE", "inchikey": "ZVJDHAGECMRTOS-LUJIZXJPSA-N", "inchi": "InChI=1S/C19H23N3O4.ClH/c1-3-12(2)18(20)19(25)22-15-11-13(6-8-16(15)23)21-17(24)9-7-14-5-4-10-26-14;/h4-12,18,23H,3,20H2,1-2H3,(H,21,24)(H,22,25);1H/b9-7+;/t12-,18-;/m0./s1", "smiles": "Cl.CC[C@H](C)[C@H](N)C(=O)Nc1cc(NC(=O)\\C=C\\c2occc2)ccc1O"}, {"compound_id": 3236045, "pref_name": "N-(2-CARBOXYETHYL)-BETA-ALANINE", "inchikey": "TXPKUUXHNFRBPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO4/c8-5(9)1-3-7-4-2-6(10)11/h7H,1-4H2,(H,8,9)(H,10,11)", "smiles": "OC(=O)CCNCCC(=O)O"}, {"compound_id": 3196414, "pref_name": "(METHYLIMINO)DIETHANE-2,1-DIYL BIS[4-(DIMETHYLAMINO)-BEN- ZOATE]", "inchikey": "LKOQTCXPJVIMFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31N3O4/c1-24(2)20-10-6-18(7-11-20)22(27)29-16-14-26(5)15-17-30-23(28)19-8-12-21(13-9-19)25(3)4/h6-13H,14-17H2,1-5H3", "smiles": "CN(CCOC(=O)C1=CC=C(C=C1)N(C)C)CCOC(=O)C1=CC=C(C=C1)N(C)C"}, {"compound_id": 2323968, "pref_name": "CEPHALEXIN", "inchikey": "ZAIPMKNFIOOWCQ-UEKVPHQBSA-N", "inchi": "InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1", "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1"}, {"compound_id": 3222584, "pref_name": "[1R-(A,4A\u00df,10AA)]-1,2,3,4,4A,9,10,10A-OCTAHYDRO-7-ISOPROPYL-1,4A-DIMETHYLPHENANTHREN-1-CARBONITRILE", "inchikey": "KSODEYYYINEFHT-UHFFFAOYSA-N", "inchi": "InChI=1/C20H27N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11H2,1-4H3", "smiles": "N#CC1(C)CCCC2(C3=CC=C(C=C3CCC12)C(C)C)C"}, {"compound_id": 3214845, "pref_name": "MOXAPRINDINE", "inchikey": "QQGGXAOUSKREAE-UHFFFAOYSA-N", "inchi": "InChI=1/C23H32N2O/c1-4-24(5-2)16-11-17-25(20-13-7-6-8-14-20)22-18-19-12-9-10-15-21(19)23(22)26-3/h6-10,12-15,22-23H,4-5,11,16-18H2,1-3H3", "smiles": "CCN(CC)CCCN(C1Cc2ccccc2C1OC)c3ccccc3"}, {"compound_id": 2321679, "pref_name": "PHENFORMIN HYDROCHLORIDE", "inchikey": "YSUCWSWKRIOILX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N5.ClH/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H6,11,12,13,14,15);1H", "smiles": "Cl.N=C(N)NC(=N)NCCc1ccccc1"}, {"compound_id": 3209526, "pref_name": "4-HYDROXY-7-[(4-NITROBENZOYL)AMINO]-2-NAPHTHALENESULFONIC ACID", "inchikey": "YKEZWGMBLVPRBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O7S/c20-16-9-14(27(24,25)26)8-11-7-12(3-6-15(11)16)18-17(21)10-1-4-13(5-2-10)19(22)23/h1-9,20H,(H,18,21)(H,24,25,26)", "smiles": "Oc1cc(cc2c1ccc(NC(=O)c1ccc(cc1)[N+](=O)[O-])c2)S(=O)(=O)O"}, {"compound_id": 3237989, "pref_name": "7-METHYLBENZO[C]ACRIDINE-5,6-DIOL", "inchikey": "INGRZFICWPSFBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13NO2/c1-10-11-6-4-5-9-14(11)19-16-12-7-2-3-8-13(12)17(20)18(21)15(10)16/h2-9,20-21H,1H3", "smiles": "Cc1c2ccccc2nc2c3ccccc3c(c(c12)O)O"}, {"compound_id": 3210981, "pref_name": "TP_1935", "inchikey": "XZYVWQGCWJXLCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClO2/c1-13(2,3)12(16)11(15)8-9-4-6-10(14)7-5-9/h4-7,11,15H,8H2,1-3H3", "smiles": "CC(C)(C)C(=O)C(O)Cc1ccc(Cl)cc1"}, {"compound_id": 3205630, "pref_name": "2-PHENYLPROPIONALDEHYDE DIMETHYL ACETAL", "inchikey": "UFOUDYPOSJJEDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-9(11(12-2)13-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3", "smiles": "COC(OC)C(C)c1ccccc1"}, {"compound_id": 3123108, "pref_name": "JNJ-38877618", "inchikey": "KOAWAWHSMVKCON-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H", "smiles": "FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12"}, {"compound_id": 3440833, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(3-CHLORO-5-P-TOLYLTHIOPHEN-2-YL)-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "GCVKZWOPGPLQDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14Cl2FN3S/c1-11-6-8-12(9-7-11)16-10-14(22)18(27-16)20-24-19(25-26(20)2)17-13(21)4-3-5-15(17)23/h3-10H,1-2H3", "smiles": "Cc1ccc(cc1)c2cc(Cl)c(s2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3439985, "pref_name": "4-(4-(DIMETHYLAMINO)-6-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE", "inchikey": "ZXFOVFLQAQOPJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N7O2/c1-28(2)21-25-20(24-15-10-8-14(13-23)9-11-15)26-22(27-21)31-18-12-19(30)29(3)17-7-5-4-6-16(17)18/h4-12H,1-3H3,(H,24,25,26,27)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)C#N)nc(OC3=CC(=O)N(C)c4ccccc34)n1"}, {"compound_id": 3434923, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "YFACBKDYIBZQSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20F3IN2O3/c1-19(2,11-29-3)26-18(28)16-14(8-5-9-15(16)24)17(27)25-13-7-4-6-12(10-13)20(21,22)23/h4-10H,11H2,1-3H3,(H,25,27)(H,26,28)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2cccc(c2)C(F)(F)F"}, {"compound_id": 2124057, "pref_name": "FOSINOPRIL SODIUM", "inchikey": "TVTJZMHAIQQZTL-WATAJHSMSA-M", "inchi": "InChI=1S/C30H46NO7P.Na/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);/q;+1/p-1/t25-,26+,30+,39-;/m1./s1", "smiles": "CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C.[Na+]"}, {"compound_id": 2126864, "pref_name": "GLUTAMIC ACID HYDROCHLORIDE", "inchikey": "RPAJSBKBKSSMLJ-DFWYDOINSA-N", "inchi": "InChI=1S/C5H9NO4.ClH/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H/t3-;/m0./s1", "smiles": "Cl.N[C@@H](CCC(=O)O)C(=O)O"}, {"compound_id": 3431759, "pref_name": "1-ACETYL-3-(4-BROMOPHENYL)-5-PHENYL-4,5-DIHYDRO(1H)-(PYRAZOLE ", "inchikey": "NDDVKHTZDIXGBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrN2O/c1-12(21)20-17(14-5-3-2-4-6-14)11-16(19-20)13-7-9-15(18)10-8-13/h2-10,17H,11H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccccc2)c3ccc(Br)cc3"}, {"compound_id": 2319887, "pref_name": "ERTEBEREL", "inchikey": "XIESSJVMWNJCGZ-VKJFTORMSA-N", "inchi": "InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1", "smiles": "Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1"}, {"compound_id": 3227237, "pref_name": "TARAZEPIDE", "inchikey": "CZPILLBHPRAPCB-AREMUKBSSA-N", "inchi": "InChI=1S/C28H24N4O2/c1-31-22-15-6-5-14-21(22)24(18-9-3-2-4-10-18)29-26(28(31)34)30-27(33)23-17-20-12-7-11-19-13-8-16-32(23)25(19)20/h2-7,9-12,14-15,17,26H,8,13,16H2,1H3,(H,30,33)/t26-/m1/s1", "smiles": "CN1C(=O)[C@@H](NC(=O)c2cc3cccc4c3n2CCC4)N=C(c2ccccc2)c2ccccc21"}, {"compound_id": 3428124, "pref_name": "SALICYLADEHYDE", "inchikey": "SMQUZDBALVYZAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H", "smiles": "Oc1ccccc1C=O"}, {"compound_id": 3203039, "pref_name": "3-HYDROXY-2-NAPHTHO-O-PHENETIDIDE", "inchikey": "NXIGDUAONGBUKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO3/c1-2-23-18-10-6-5-9-16(18)20-19(22)15-11-13-7-3-4-8-14(13)12-17(15)21/h3-12,21H,2H2,1H3,(H,20,22)", "smiles": "CCOc1ccccc1NC(=O)c1cc2ccccc2cc1O"}, {"compound_id": 3215226, "pref_name": "2-AMINO-5-METHYL-1H,5H-PYRIMIDINE-4,6-DIONE", "inchikey": "JAJGJSALTQUCAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7N3O2/c1-2-3(9)7-5(6)8-4(2)10/h2H,1H3,(H3,6,7,8,9,10)", "smiles": "O=C1N=C(N)NC(=O)C1C"}, {"compound_id": 3258898, "pref_name": "HEXANOIC ACID, 2-METHYLPROPYL ESTER", "inchikey": "UXUPPWPIGVTVQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3", "smiles": "CCCCCC(=O)OCC(C)C"}, {"compound_id": 3230961, "pref_name": "2-BROMO-6\u00df-FLUORO-17,21-DIHYDROXY-16\u00df-METHYLPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "YUEHHSDUXVVLBM-LOGJLEGBSA-N", "inchi": "InChI=1/C26H30BrFO6/c1-13-8-18-16-9-21(28)19-10-22(31)20(27)11-24(19,4)17(16)6-7-25(18,5)26(13,34-15(3)30)23(32)12-33-14(2)29/h6,10-11,13,16,18,21H,7-9,12H2,1-5H3", "smiles": "C[C@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(OC(=O)C)C(=O)COC(=O)C)Br"}, {"compound_id": 3239664, "pref_name": "ANHYDROSORBITOL STEARATE", "inchikey": "HVUMOYIDDBPOLL-IIZJTUPISA-N", "inchi": "InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21?,23+,24-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC[C@@H](O)[C@@H]1O"}, {"compound_id": 3439943, "pref_name": "3-{5-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(QUINOLIN-8-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "PZJSEBRCPZMRPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N8O4S/c1-35-12-14-36(15-13-35)25-30-26(39-21-10-4-7-17-8-5-11-29-22(17)21)32-27(31-25)41-28-34-33-23(40-28)19-16-18-6-2-3-9-20(18)38-24(19)37/h2-11,16H,12-15H2,1H3", "smiles": "CN1CCN(CC1)c2nc(Oc3cccc4cccnc34)nc(Sc5oc(nn5)C6=Cc7ccccc7OC6=O)n2"}, {"compound_id": 3429459, "pref_name": "3-ETHYL-2,5-DIHYDROXYCYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "WJSQCAWGGRFZJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-2-4-7(11)5(9)3-6(10)8(4)12/h3,9,12H,2H2,1H3", "smiles": "CCC1=C(O)C(=O)C=C(O)C1=O"}, {"compound_id": 3201654, "pref_name": "2,2'-METHYLENEBIS(3,6-DICYCLOPENTYL-P-CRESOL)", "inchikey": "XDKDANDIFRAGPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H48O2/c1-22-19-28(24-11-3-4-12-24)34(36)30(32(22)26-15-7-8-16-26)21-31-33(27-17-9-10-18-27)23(2)20-29(35(31)37)25-13-5-6-14-25/h19-20,24-27,36-37H,3-18,21H2,1-2H3", "smiles": "Cc1cc(C2CCCC2)c(O)c(Cc2c(C3CCCC3)c(C)cc(C3CCCC3)c2O)c1C1CCCC1"}, {"compound_id": 3439685, "pref_name": "[2-(2-METHYL-5-NITRO-IMIDAZOL-1-YL)-ETHYL]-THIOPHEN-2-YLMETHYLENE-AMINE", "inchikey": "BFJSHKKEUYAKBW-KPKJPENVSA-N", "inchi": "InChI=1S/C11H12N4O2S/c1-9-13-8-11(15(16)17)14(9)5-4-12-7-10-3-2-6-18-10/h2-3,6-8H,4-5H2,1H3/b12-7+", "smiles": "Cc1ncc([N+](=O)[O-])n1CC\\N=C\\c2cccs2"}, {"compound_id": 3446359, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(2''-CHLORO)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "ASEADESIJRXCAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19ClN2/c28-22-16-8-10-18-24(22)30-26(20-13-5-2-6-14-20)27(30)21-15-7-9-17-23(21)29-25(27)19-11-3-1-4-12-19/h1-18,26H", "smiles": "Clc1ccccc1N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3205014, "pref_name": "CSCD465008", "inchikey": "IGQNDARULCASRN-UHFFFAOYSA-N", "smiles": "C1=C(C(=NN1)C(F)F)C(=O)O"}, {"compound_id": 2126485, "pref_name": "DIPHENHYDRAMINE CITRATE", "inchikey": "SPCKHVPPRJWQRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO.C6H8O7/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,17H,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3250904, "pref_name": "3-METHYLBUTYL HEPTANOATE", "inchikey": "AFCXVDRTNQNGHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h11H,4-10H2,1-3H3", "smiles": "CCCCCCC(=O)OCCC(C)C"}, {"compound_id": 3241197, "pref_name": "LUP-20(29)-EN-3-OL, ACETATE, (3\u00df)-", "inchikey": "ODSSDTBFHAYYMD-YOJQYFTNSA-N", "inchi": "InChI=1/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3", "smiles": "O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C)C"}, {"compound_id": 3429385, "pref_name": "2-(2-IODOPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "WETOVIQWBQGOAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12INO/c16-13-9-5-4-8-12(13)15-17-14(10-18-15)11-6-2-1-3-7-11/h1-9,14H,10H2", "smiles": "Ic1ccccc1C2=NC(CO2)c3ccccc3"}, {"compound_id": 3207423, "pref_name": "DIISOHEXADECYL ADIPATE", "inchikey": "BHGAOGZUKUXCDC-UHFFFAOYSA-N", "inchi": "InChI=1/C38H74O4/c1-35(2)29-23-19-15-11-7-5-9-13-17-21-27-33-41-37(39)31-25-26-32-38(40)42-34-28-22-18-14-10-6-8-12-16-20-24-30-36(3)4/h35-36H,5-34H2,1-4H3", "smiles": "O=C(OCCCCCCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3437597, "pref_name": "4-[5-(4-AMINOPHENYL)-1,3,4-OXADIAZOL-2-YL]-PYRIDINE", "inchikey": "VQSLWUCJPFTYEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O/c14-11-3-1-9(2-4-11)12-16-17-13(18-12)10-5-7-15-8-6-10/h1-8H,14H2", "smiles": "Nc1ccc(cc1)c2oc(nn2)c3ccncc3"}, {"compound_id": 3240431, "pref_name": "2'-ANILINO-6'-[ETHYL(P-TOLYL)AMINO]SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "KSQRPGOLPPYMJS-UHFFFAOYSA-N", "inchi": "InChI=1/C35H28N2O3/c1-3-37(26-16-13-23(2)14-17-26)27-18-19-30-33(22-27)39-32-20-15-25(36-24-9-5-4-6-10-24)21-31(32)35(30)29-12-8-7-11-28(29)34(38)40-35/h4-22,36H,3H2,1-2H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)NC=5C=CC=CC5)N(C6=CC=C(C=C6)C)CC)C=7C=CC=CC17"}, {"compound_id": 3443572, "pref_name": "2-PHENYL-6-(4H-1,2,4-TRIAZOL-4-YL)BENZO[D]OXAZOLE", "inchikey": "PRNUIJJTHKMHMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N4O/c1-2-4-11(5-3-1)15-18-13-7-6-12(8-14(13)20-15)19-9-16-17-10-19/h1-10H", "smiles": "o1c(nc2ccc(cc12)n3cnnc3)c4ccccc4"}, {"compound_id": 3430790, "pref_name": "6-BENZYLOXY-3,4-DIHYDRO-1H-QUINOLINE-2-ONE ", "inchikey": "AKRIMPREDWGAJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c18-16-9-6-13-10-14(7-8-15(13)17-16)19-11-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H,17,18)", "smiles": "O=C1CCc2cc(OCc3ccccc3)ccc2N1"}, {"compound_id": 3440489, "pref_name": "3-CHLORO-CINNAMANILIDE", "inchikey": "FCWLPQWRAKGOGU-MDZDMXLPSA-N", "inchi": "InChI=1S/C15H12ClNO/c16-13-6-4-5-12(11-13)9-10-15(18)17-14-7-2-1-3-8-14/h1-11H,(H,17,18)/b10-9+", "smiles": "Clc1cccc(\\C=C\\C(=O)Nc2ccccc2)c1"}, {"compound_id": 3460133, "pref_name": "PHENYL AMINO(2-OXO-2H-CHROMEN-4-YL)METHYLENECARBAMATE", "inchikey": "JJZUGHUCDFSOGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O4/c18-16(19-17(21)22-11-6-2-1-3-7-11)13-10-15(20)23-14-9-5-4-8-12(13)14/h1-10H,(H2,18,19,21)", "smiles": "N\\C(=N\\C(=O)Oc1ccccc1)\\C2=CC(=O)Oc3ccccc23"}, {"compound_id": 3428637, "pref_name": "(Z)-2-CYANO-3-CYCLOPROPYL-3-HYDROXY-N-(4-NITRO-PHENYL)-ACRYLAMIDE ", "inchikey": "VBQYWOSCQGLSQE-QXMHVHEDSA-N", "inchi": "InChI=1S/C13H11N3O4/c14-7-11(12(17)8-1-2-8)13(18)15-9-3-5-10(6-4-9)16(19)20/h3-6,8,17H,1-2H2,(H,15,18)/b12-11-", "smiles": "O\\C(=C(\\C#N)/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\\C2CC2"}, {"compound_id": 2318936, "pref_name": "SAD448", "inchikey": "PMBUDILHPXTDNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O8S/c1-5-35-23(31)20-14(2)12-16-21(15(20)3)22(30)28(19(27-16)13-36-24(32)26-10-11-29)17-8-6-7-9-18(17)37(33,34)25-4/h6-9,12,25,29H,5,10-11,13H2,1-4H3,(H,26,32)", "smiles": "CCOC(=O)c1c(C)cc2nc(COC(=O)NCCO)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C"}, {"compound_id": 3213713, "pref_name": "9\u00df,11A-EPOXY-6\u00df-FLUORO-17,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "JGVCYVYSMAZREV-UMVDDQILSA-N", "inchi": "InChI=1/C26H31FO7/c1-13-8-17-18-10-20(27)19-9-16(30)6-7-23(19,4)26(18)22(34-26)11-24(17,5)25(13,33-15(3)29)21(31)12-32-14(2)28/h6-7,9,13,17-18,20,22H,8,10-12H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(OC(=O)C)(C(=O)COC(=O)C)C4(C)CC5OC532)C"}, {"compound_id": 2127820, "pref_name": "PHENTERMINE", "inchikey": "DHHVAGZRUROJKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3", "smiles": "CC(C)(N)Cc1ccccc1"}, {"compound_id": 3442251, "pref_name": "N-BENZYL-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "KZAKUOOUFMPCFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3/c1-13-10-17(15-8-5-9-16(11-15)19(20,21)22)18(25-24-13)23-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,23,25)", "smiles": "Cc1cc(c(NCc2ccccc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3426563, "pref_name": "5-MEO-DMT", "inchikey": "ZSTKHSQDNIGFLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3", "smiles": "COc1ccc2[nH]cc(CCN(C)C)c2c1"}, {"compound_id": 3239488, "pref_name": "C.I. DISPERSE BLUE 56", "inchikey": "GTSCBNWCTFCFPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9BrN2O4/c15-4-3-7(19)10-11(12(4)17)14(21)9-6(18)2-1-5(16)8(9)13(10)20/h1-3,18-19H,16-17H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(c(N)c(Br)cc1O)C2=O"}, {"compound_id": 3249318, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 3-(2-BENZOTHIAZOLYL)-7-(DIETHYLAMINO)-4-METHYL-", "inchikey": "JSMSNRWNQKNTOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O2S/c1-4-23(5-2)14-10-11-15-13(3)19(21(24)25-17(15)12-14)20-22-16-8-6-7-9-18(16)26-20/h6-12H,4-5H2,1-3H3", "smiles": "CCN(CC)c1cc2c(cc1)c(C)c(c1nc3c(s1)cccc3)c(=O)o2"}, {"compound_id": 3446994, "pref_name": "N-(7-BROMOQUINOLIN-8-YL)-5-METHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "RIUIWENFMORKOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11BrN6O2S/c1-9-6-8-22-14(18-9)19-15(20-22)25(23,24)21-13-11(16)5-4-10-3-2-7-17-12(10)13/h2-8,21H,1H3", "smiles": "Cc1ccn2nc(nc2n1)S(=O)(=O)Nc3c(Br)ccc4cccnc34"}, {"compound_id": 3251306, "pref_name": "3,5-BIS(TRIFLUOROMETHYL)BENZYLAMINE", "inchikey": "DHVHORCFFOSRBP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H,4,16H2", "smiles": "FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)CN"}, {"compound_id": 3225396, "pref_name": "LITHIUM CHLORIDE (LICL)", "inchikey": "KWGKDLIKAYFUFQ-UHFFFAOYSA-M", "inchi": "InChI=1S/ClH.Li/h1H;/q;+1/p-1", "smiles": "[Li+].[Cl-]"}, {"compound_id": 3197156, "pref_name": "2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID", "inchikey": "YIVKWERKOGOQBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O2.H2O/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7;/h1-6H,(H,11,12)(H,13,14);1H2", "smiles": "O.OC(=O)c1cnc([nH]1)c1ccccc1"}, {"compound_id": 2126156, "pref_name": "CASPOFUNGIN", "inchikey": "JYIKNQVWKBUSNH-OGZDCFRISA-N", "inchi": "InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1", "smiles": "CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O"}, {"compound_id": 3456399, "pref_name": "AZADIRADIONE PP", "inchikey": "FIPSZVQMVLODME-WWYKWOEESA-N", "inchi": "InChI=1S/C28H34O7/c1-14(29)34-21-13-18-25(2,3)20(31)8-10-26(18,4)17-7-9-27(5)19(28(17,21)6)12-16(30)23(27)15-11-22(32)35-24(15)33/h8,10-12,17-18,21-23,32H,7,9,13H2,1-6H3/t17-,18+,21-,22?,23-,26-,27-,28-/m1/s1", "smiles": "CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C(=O)C=C4[C@]13C)C5=CC(O)OC5=O"}, {"compound_id": 3217348, "pref_name": "ETHYL 2-ACETOXYPROPIONATE", "inchikey": "BCHOKJRLDTXCSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-4-10-7(9)5(2)11-6(3)8/h5H,4H2,1-3H3", "smiles": "CCOC(=O)C(C)OC(=O)C;CCOC(=O)C(C)OC(C)=O"}, {"compound_id": 3439184, "pref_name": "N-(4-((3-BUTYL-5-(2-METHYLBENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "ORILTBUEVGYFCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N8OS/c1-3-4-13-26-31-34-29(39-19-22-10-6-5-9-20(22)2)37(26)18-21-14-16-23(17-15-21)30-28(38)25-12-8-7-11-24(25)27-32-35-36-33-27/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,30,38)(H,32,33,35,36)", "smiles": "CCCCc1nnc(SCc2ccccc2C)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3435848, "pref_name": "6-[3-(NAPHTHALEN-2-YLOXY)PROPOXYL]BENZO[D][1,3]OXATHIOL-2-ONE", "inchikey": "FNHPYWICAHRXKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O4S/c21-20-24-18-13-17(8-9-19(18)25-20)23-11-3-10-22-16-7-6-14-4-1-2-5-15(14)12-16/h1-2,4-9,12-13H,3,10-11H2", "smiles": "O=C1Oc2cc(OCCCOc3ccc4ccccc4c3)ccc2S1"}, {"compound_id": 3229610, "pref_name": "DOCOSYL 2-ETHYLHEXANOATE", "inchikey": "IVVSKQQLKMIDFD-UHFFFAOYSA-N", "inchi": "InChI=1/C30H60O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-32-30(31)29(6-3)27-8-5-2/h29H,4-28H2,1-3H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCCCCCC)C(CC)CCCC"}, {"compound_id": 3438542, "pref_name": "N-(2,5-DIMETHOXYPHENYL)-2-(5-NITRO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "XCWXCLIDJNBKBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N5O5S/c1-26-10-4-6-14(27-2)13(8-10)19-17(28)21-20-15-11-7-9(22(24)25)3-5-12(11)18-16(15)23/h3-8H,1-2H3,(H,18,20,23)(H2,19,21,28)", "smiles": "COc1ccc(OC)c(NC(=S)N\\N=C\\2/C(=O)Nc3ccc(cc23)[N+](=O)[O-])c1"}, {"compound_id": 3445868, "pref_name": "2-PHENYL-7-UREIDOQUINOLINE-4-CARBOXYLIC ACID", "inchikey": "LLBDGWORPPBNRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O3/c18-17(23)19-11-6-7-12-13(16(21)22)9-14(20-15(12)8-11)10-4-2-1-3-5-10/h1-9H,(H,21,22)(H3,18,19,23)", "smiles": "NC(=O)Nc1ccc2c(cc(nc2c1)c3ccccc3)C(=O)O"}, {"compound_id": 3202159, "pref_name": "CYCLOHEX-1,3-YLENEDIAMINE", "inchikey": "GEQHKFFSPGPGLN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2", "smiles": "NC1CCCC(N)C1"}, {"compound_id": 2320418, "pref_name": "ETIDOCAINE", "inchikey": "VTUSIVBDOCDNHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)", "smiles": "CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C"}, {"compound_id": 3240756, "pref_name": "4-CHLORO-2-FLUOROPHENYLACETONITRILE", "inchikey": "RTQOANCZEAIDEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5ClFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2", "smiles": "Fc1cc(Cl)ccc1CC#N"}, {"compound_id": 3439417, "pref_name": "N-[5-(4-METHOXY-BENZYLIDENE)-2-(3-NITRO-PHENYL)-4-OXOTHIAZOLIDIN-3-YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "MLBDJMYDWAYTID-IMRQLAEWSA-N", "inchi": "InChI=1S/C30H23N3O5S/c1-38-26-16-10-20(11-17-26)18-27-29(35)32(30(39-27)24-8-5-9-25(19-24)33(36)37)31-28(34)23-14-12-22(13-15-23)21-6-3-2-4-7-21/h2-19,30H,1H3,(H,31,34)/b27-18-", "smiles": "COc1ccc(\\C=C\\2/SC(N(NC(=O)c3ccc(cc3)c4ccccc4)C2=O)c5cccc(c5)[N+](=O)[O-])cc1"}, {"compound_id": 2319259, "pref_name": "PHENETURIDE", "inchikey": "AJOQSQHYDOFIOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)", "smiles": "CCC(C(=O)NC(N)=O)c1ccccc1"}, {"compound_id": 3247566, "pref_name": "BENZENEDIAZONIUM, 3-METHOXY-4-(1-PYRROLIDINYL)-, TETRAFLUOROBORATE(1-)", "inchikey": "MCSCKCSPPKQNFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N3O/c1-15-11-8-9(13-12)4-5-10(11)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3/q+1", "smiles": "F[B-](F)(F)F.COc1c(ccc(c1)[N+]#N)N1CCCC1"}, {"compound_id": 3218274, "pref_name": "4-HYDROXY-3-NITRONAPHTHALENE-1-SULPHONIC ACID", "inchikey": "XSXPMEFGYQQBHC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7NO6S/c12-10-7-4-2-1-3-6(7)9(18(15,16)17)5-8(10)11(13)14/h1-5,12H,(H,15,16,17)", "smiles": "O=[N+]([O-])C=1C=C(C=2C=CC=CC2C1O)S(=O)(=O)O"}, {"compound_id": 3443666, "pref_name": "N,N-DIMETHYL-4,4-DIPHENYLBUT-3-EN-2-AMINE", "inchikey": "QZWMYBWMOFESDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15H,1-3H3", "smiles": "CC(C=C(c1ccccc1)c2ccccc2)N(C)C"}, {"compound_id": 3211992, "pref_name": "2,5,9-TRIMETHYL-8-DECEN-5-OL", "inchikey": "XNWZTHGGEVXZCM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O/c1-11(2)7-6-9-13(5,14)10-8-12(3)4/h7,12,14H,6,8-10H2,1-5H3", "smiles": "OC(C)(CCC=C(C)C)CCC(C)C"}, {"compound_id": 3256948, "pref_name": "ETHYL 5-ACETYL-2-BENZYLOXYBENZOATE", "inchikey": "XYYPNTNMOUPRLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O4/c1-3-21-18(20)16-11-15(13(2)19)9-10-17(16)22-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3", "smiles": "CCOC(=O)c1cc(ccc1OCc1ccccc1)C(=O)C"}, {"compound_id": 3430475, "pref_name": "ANETHOLE", "inchikey": "RUVINXPYWBROJD-ONEGZZNKSA-N", "inchi": "InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+", "smiles": "COc1ccc(\\C=C\\C)cc1"}, {"compound_id": 3215079, "pref_name": "HYDROGEN 3-(2-CARBOXYLATOETHYL)-2-[3-[3-(2-CARBOXYLATOETHYL)-3H-BENZOTHIAZOL-2-YLIDENE]-2-METHYLPROP-1-ENYL]BENZOTHIAZOLIUM", "inchikey": "AGZABEYUDPBTMR-UHFFFAOYSA-N", "inchi": "InChI=1/C24H22N2O4S2.H2/c1-16(14-21-25(12-10-23(27)28)17-6-2-4-8-19(17)31-21)15-22-26(13-11-24(29)30)18-7-3-5-9-20(18)32-22;/h2-9,14-15H,10-13H2,1H3,(H-,27,28,29,30);1H/q;+1/p-1", "smiles": "[H+].O=C([O-])CCN1C(SC=2C=CC=CC21)=CC(=CC=3SC=4C=CC=CC4[N+]3CCC(=O)[O-])C"}, {"compound_id": 3204798, "pref_name": "2,4,5-TRIHYDROXYAMPHETAMINE", "inchikey": "FWNNQQDQXAMXMK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO3/c1-5(10)2-6-3-8(12)9(13)4-7(6)11/h3-5,11-13H,2,10H2,1H3", "smiles": "CC(N)CC1=C(O)C=C(O)C(O)=C1"}, {"compound_id": 2319658, "pref_name": "ALVERINE", "inchikey": "ZPFXAOWNKLFJDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3", "smiles": "CCN(CCCc1ccccc1)CCCc1ccccc1"}, {"compound_id": 3261052, "pref_name": "1-BENZYLPIPERIDIN-4-OL", "inchikey": "BPPZXJZYCOETDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2", "smiles": "OC1CCN(Cc2ccccc2)CC1"}, {"compound_id": 2321855, "pref_name": "RITOBEGRON", "inchikey": "VMMYRRFPMAGXNP-BTYIYWSLSA-N", "inchi": "InChI=1S/C21H27NO5/c1-13-11-19(27-12-20(24)25)14(2)10-17(13)8-9-22-15(3)21(26)16-4-6-18(23)7-5-16/h4-7,10-11,15,21-23,26H,8-9,12H2,1-3H3,(H,24,25)/t15-,21-/m0/s1", "smiles": "Cc1cc(OCC(=O)O)c(C)cc1CCN[C@@H](C)[C@H](O)c1ccc(O)cc1"}, {"compound_id": 3229582, "pref_name": "2-METHOXY-5-ISOPROPYLPYRAZINE", "inchikey": "GSVQZEKWEURMLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O/c1-6(2)7-4-10-8(11-3)5-9-7/h4-6H,1-3H3", "smiles": "CC(C)C1=CN=C(C=N1)OC"}, {"compound_id": 3453664, "pref_name": "5-((S)-(2-(1-(3,4-DICHLOROPHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)(METHOXY)METHYL)-3-METHYLISOXAZOLE", "inchikey": "DTPAKZKQFFMMND-XQFHSGSXSA-N", "inchi": "InChI=1S/C21H19Cl2N3O2/c1-13-10-20(28-26-13)21(27-3)17-7-5-4-6-16(17)12-24-25-14(2)15-8-9-18(22)19(23)11-15/h4-12,21H,1-3H3/b24-12+,25-14+/t21-/m0/s1", "smiles": "CO[C@H](c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3435965, "pref_name": "6-IMINO-5-ISOPROPYL-2-THIOXO-5-(3,4,5-TRIMETHOXYBENZYL)TETRAHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "NBAOZRWHBXIUCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O4S/c1-9(2)17(14(18)19-16(25)20-15(17)21)8-10-6-11(22-3)13(24-5)12(7-10)23-4/h6-7,9H,8H2,1-5H3,(H3,18,19,20,21,25)", "smiles": "COc1cc(CC2(C(C)C)C(=N)NC(=S)NC2=O)cc(OC)c1OC"}, {"compound_id": 3452342, "pref_name": "4-[4-OXO-3-(5-OXO-4-PHENYLAZO-4,5-DIHYDRO-1H-PYRAZOL-3-YL)-3,4-DIHYDROQUINAZOLIN-2-YL]-PHENYL-4-METHYLBENZENESULFONATE", "inchikey": "ISCNSTMYNHTQGH-ULIFNZDWSA-N", "inchi": "InChI=1S/C30H22N6O5S/c1-19-11-17-23(18-12-19)42(39,40)41-22-15-13-20(14-16-22)27-31-25-10-6-5-9-24(25)30(38)36(27)28-26(29(37)35-34-28)33-32-21-7-3-2-4-8-21/h2-18,26H,1H3,(H,35,37)/b33-32+", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)C3=Nc4ccccc4C(=O)N3C5=NNC(=O)C5N=Nc6ccccc6"}, {"compound_id": 3437934, "pref_name": "N-(4-BROMOPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "DZERXFZLQUSBAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrN2OS/c15-11-6-8-12(9-7-11)16-14(19)17-13(18)10-4-2-1-3-5-10/h1-9H,(H2,16,17,18,19)", "smiles": "Brc1ccc(NC(=S)NC(=O)c2ccccc2)cc1"}, {"compound_id": 3448476, "pref_name": "(Z)-(4-NITROPHENYL)(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "DGGMTICNKRUBQH-QOMWVZHYSA-N", "inchi": "InChI=1S/C21H16F3N3O4/c1-30-26-20(14-6-9-17(10-7-14)27(28)29)18-5-3-2-4-15(18)13-31-19-11-8-16(12-25-19)21(22,23)24/h2-12H,13H2,1H3/b26-20-", "smiles": "CO\\N=C(\\c1ccc(cc1)[N+](=O)[O-])/c2ccccc2COc3ccc(cn3)C(F)(F)F"}, {"compound_id": 3217130, "pref_name": "N,N-DIMETHYLAMINOACETOHYDRAZIDE MONOHYDROCHLORIDE", "inchikey": "OBXBQDQBTXIDCA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H11N3O.ClH/c1-7(2)3-4(8)6-5;/h3,5H2,1-2H3,(H,6,8);1H", "smiles": "Cl.O=C(NN)CN(C)C"}, {"compound_id": 3207224, "pref_name": "2,4-DICHLORO-6-METHYL-3-(1-METHYLETHYL)PHENOL", "inchikey": "ZIFSLTRSCLGLBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Cl2O/c1-5(2)8-7(11)4-6(3)10(13)9(8)12/h4-5,13H,1-3H3", "smiles": "CC(C)c1c(Cl)cc(C)c(O)c1Cl"}, {"compound_id": 3204173, "pref_name": "SODIUM 4-HYDROXY-3-[(2-HYDROXY-1-NAPHTHYL)AZO]-5-NITROBENZENESULPHONATE", "inchikey": "SYDGESGEMNSMFM-UHFFFAOYSA-M", "inchi": "InChI=1/C16H11N3O7S.Na/c20-14-6-5-9-3-1-2-4-11(9)15(14)18-17-12-7-10(27(24,25)26)8-13(16(12)21)19(22)23;/h1-8,20-21H,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC(=CC(N=NC2=C(O)C=CC=3C=CC=CC32)=C1O)S(=O)(=O)[O-]"}, {"compound_id": 3441392, "pref_name": "1-BUTOXY-2-PENTOXYBENZENE", "inchikey": "OQNUJUDCNPXJHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-3-5-9-13-17-15-11-8-7-10-14(15)16-12-6-4-2/h7-8,10-11H,3-6,9,12-13H2,1-2H3", "smiles": "CCCCCOc1ccccc1OCCCC"}, {"compound_id": 3250514, "pref_name": "2,3-BIS(ACETOXY)PROPYL DOCOSANOATE", "inchikey": "YNDIWSFVSPIYNK-UHFFFAOYSA-N", "inchi": "InChI=1/C29H54O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)34-25-28(35-27(3)31)24-33-26(2)30/h28H,4-25H2,1-3H3", "smiles": "O=C(OCC(OC(=O)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC)C"}, {"compound_id": 3448053, "pref_name": "2-O-BUTANOYL-1,3-DIDEOXY-1,3-DI-S-(N,N-DIETHYLDITHIOCARBAMOYL)GLYCEROL", "inchikey": "IGQYHYTVHIRDAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32N2O2S4/c1-6-11-15(20)21-14(12-24-16(22)18(7-2)8-3)13-25-17(23)19(9-4)10-5/h14H,6-13H2,1-5H3", "smiles": "CCCC(=O)OC(CSC(=S)N(CC)CC)CSC(=S)N(CC)CC"}, {"compound_id": 3216293, "pref_name": "1-(4-AMINO-3,5-DICHLOROPHENYL)ETHAN-1-ONE", "inchikey": "JLPKZJDZXIKSCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl2NO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,11H2,1H3", "smiles": "CC(=O)c1cc(Cl)c(N)c(Cl)c1"}, {"compound_id": 3213072, "pref_name": "4,7,7-TRIMETHYL-4-(3-METHYL-2-BUTENYL)BICYCLO[4.1.0]HEPTAN-3-ONE", "inchikey": "FWQHAOBZTWZRCE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-10(2)6-7-15(5)9-12-11(8-13(15)16)14(12,3)4/h6,11-12H,7-9H2,1-5H3", "smiles": "O=C1CC2C(CC1(C)CC=C(C)C)C2(C)C"}, {"compound_id": 3439548, "pref_name": "BIS(3-PHENYLPROPYL)4-(5-CHLORO-1H-IMIDAZOL-4-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE ", "inchikey": "JYSXMMNBILWKHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32ClN3O4/c1-20-24(29(35)37-17-9-15-22-11-5-3-6-12-22)26(27-28(31)33-19-32-27)25(21(2)34-20)30(36)38-18-10-16-23-13-7-4-8-14-23/h3-8,11-14,19,26,34H,9-10,15-18H2,1-2H3,(H,32,33)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)OCCCc2ccccc2)c3nc[nH]c3Cl)C(=O)OCCCc4ccccc4"}, {"compound_id": 3216329, "pref_name": "2-CHLORO-4-(METHYLSULFONYL)ANILINE", "inchikey": "VLMRGLCBIFWPGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClNO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3", "smiles": "CS(=O)(=O)c1cc(Cl)c(N)cc1"}, {"compound_id": 3431374, "pref_name": "1-ACETYL-5-(3,4-DIMETHOXYPHENYL)-3-PHENYL-4,5-DIHYDRO-((1H)PYRAZOLE ", "inchikey": "FOIXJKJVLPARQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3/c1-13(22)21-17(12-16(20-21)14-7-5-4-6-8-14)15-9-10-18(23-2)19(11-15)24-3/h4-11,17H,12H2,1-3H3", "smiles": "COc1ccc(cc1OC)C2CC(=NN2C(=O)C)c3ccccc3"}, {"compound_id": 3238388, "pref_name": "1,2-DIACETOXYBUT-3-ENE", "inchikey": "MWWXARALRVYLAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O4/c1-4-8(12-7(3)10)5-11-6(2)9/h4,8H,1,5H2,2-3H3", "smiles": "CC(=O)OCC(OC(C)=O)C=C"}, {"compound_id": 3442224, "pref_name": "(E)-METHYL 2-(2-(((Z)-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)(METHYLTHIO)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "HJVFJYZJLDGUIU-UOJDGNAJSA-N", "inchi": "InChI=1S/C21H18F6N2O4S/c1-31-19(30)17(28-32-2)16-7-5-4-6-12(16)11-33-29-18(34-3)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h4-10H,11H2,1-3H3/b28-17+,29-18-", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/SC)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3246997, "pref_name": "C12 ALCOHOL, 6 EO, 1 PO", "inchikey": "IQNQSPYPEMPRQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H56O8/c1-3-4-5-6-7-8-9-10-11-12-14-34-26-27(2)35-25-24-33-23-22-32-21-20-31-19-18-30-17-16-29-15-13-28/h27-28H,3-26H2,1-2H3", "smiles": "CCCCCCCCCCCCOCC(OCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3210590, "pref_name": "TERT-AMYL PEROXY 2-ETHYLHEXYL CARBONATE", "inchikey": "HTCRKQHJUYBQTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O4/c1-6-9-10-12(7-2)11-16-13(15)17-18-14(4,5)8-3/h12H,6-11H2,1-5H3", "smiles": "CCCCC(CC)COC(=O)OOC(C)(C)CC"}, {"compound_id": 3449054, "pref_name": "CYANOPHOS-OXON", "inchikey": "UYPOZCXBRKUQSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10NO4P/c1-12-15(11,13-2)14-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3", "smiles": "COP(=O)(OC)Oc1ccc(cc1)C#N"}, {"compound_id": 3243238, "pref_name": "NAPHTH(2,3-A)ACEANTHRYLENE", "inchikey": "QTOPJEQPIXGHRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-7-16-14-22-21(13-15(16)6-1)20-11-5-9-18-12-17-8-3-4-10-19(17)24(22)23(18)20/h1-14H", "smiles": "C1=CC=C2C=C3C(=CC2=C1)C1=CC=CC2=CC4=CC=CC=C4C3=C12;c1ccc2cc3c(cc2c1)c4cccc5cc6ccccc6c3c45"}, {"compound_id": 3457164, "pref_name": "N-(2-CHLORO-4,6-DINITROPHENYL)-4-METHYL-3-NITROBENZENESULFONAMIDE", "inchikey": "DASZOTSCLAWOMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN4O8S/c1-7-2-3-9(6-11(7)17(21)22)27(25,26)15-13-10(14)4-8(16(19)20)5-12(13)18(23)24/h2-6,15H,1H3", "smiles": "Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc2c(Cl)cc(cc2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3426587, "pref_name": "3-(4-CHLOROPHENYL)-1-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "OQSNPMDWFJMKLH-XCVCLJGOSA-N", "inchi": "InChI=1S/C15H11ClO2/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10,17H/b10-3+", "smiles": "Oc1ccc(cc1)C(=O)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 3209763, "pref_name": "C8 ALKYL POLYGLYCOSIDE, BRANCHED A", "inchikey": "LIASRAIUTPUZSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O6/c1-3-5-9(6-4-2)8-19-14-13(18)12(17)11(16)10(7-15)20-14/h9-18H,3-8H2,1-2H3", "smiles": "CCCC(CCC)COC1C(C(C(C(O1)CO)O)O)O"}, {"compound_id": 3430844, "pref_name": "TAIWANIN E", "inchikey": "YYFMUDJSHVYJGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O7/c21-19-11-5-16-15(26-8-27-16)4-10(11)17(18-12(19)6-23-20(18)22)9-1-2-13-14(3-9)25-7-24-13/h1-5,21H,6-8H2", "smiles": "Oc1c2COC(=O)c2c(c3ccc4OCOc4c3)c5cc6OCOc6cc15"}, {"compound_id": 3449116, "pref_name": "BENZYL PHENYLCARBAMATE", "inchikey": "SGZWYNUJLMTSMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c16-14(15-13-9-5-2-6-10-13)17-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)", "smiles": "O=C(Nc1ccccc1)OCc2ccccc2"}, {"compound_id": 3259828, "pref_name": "ETHYL 4-HYDROXY-3-METHOXYPHENYLACETATE", "inchikey": "AWPMWZHWVKXADV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-3-15-11(13)7-8-4-5-9(12)10(6-8)14-2/h4-6,12H,3,7H2,1-2H3", "smiles": "CCOC(=O)Cc1cc(OC)c(O)cc1"}, {"compound_id": 3233952, "pref_name": "N,N'-[OXYBIS(METHYLENE)]BIS[N-PHENYLANILINE]", "inchikey": "APRDGZRISPKKRL-UHFFFAOYSA-N", "inchi": "InChI=1/C26H24N2O/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-29-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2", "smiles": "O(CN(C=1C=CC=CC1)C=2C=CC=CC2)CN(C=3C=CC=CC3)C=4C=CC=CC4"}, {"compound_id": 3433633, "pref_name": "METHYL(E,E)-3-METHOXY-2-[2-((((1-(6-FLUORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL)PHENYL]PROPENOATE", "inchikey": "QIJFUHLKGLEWSU-LPHPLFSASA-N", "inchi": "InChI=1S/C23H22FNO4/c1-15(18-10-16-8-9-20(24)12-19(16)11-18)25-29-13-17-6-4-5-7-21(17)22(14-27-2)23(26)28-3/h4-10,12,14H,11,13H2,1-3H3/b22-14+,25-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/C)\\C2=Cc3ccc(F)cc3C2"}, {"compound_id": 3227351, "pref_name": "4,5-DIHYDROXY-1-(HYDROXYMETHYL)-3-(METHOXYMETHYL)IMIDAZOLIDIN-2-ONE", "inchikey": "KGMHAIHCEYDEIV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12N2O5/c1-13-3-8-5(11)4(10)7(2-9)6(8)12/h4-5,9-11H,2-3H2,1H3", "smiles": "O=C1N(CO)C(O)C(O)N1COC"}, {"compound_id": 3198914, "pref_name": "2,4-PTERIDINEDIAMINE, 6,7-DIMETHYL-", "inchikey": "NBGMCAGDMQPEBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N6/c1-3-4(2)12-7-5(11-3)6(9)13-8(10)14-7/h1-2H3,(H4,9,10,12,13,14)", "smiles": "Cc1nc2nc(N)nc(N)c2nc1C"}, {"compound_id": 2324555, "pref_name": "LARSUCOSTEROL", "inchikey": "PIUZYOCNZPYXOA-ZHHJOTBYSA-N", "inchi": "InChI=1S/C27H46O5S/c1-18(7-6-14-25(2,3)28)22-10-11-23-21-9-8-19-17-20(32-33(29,30)31)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28H,6-7,9-17H2,1-5H3,(H,29,30,31)/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1", "smiles": "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3230144, "pref_name": "2,4-DIXYLYLSULFONE", "inchikey": "CWZZFEROKOHBGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2S/c1-11-5-7-15(13(3)9-11)19(17,18)16-8-6-12(2)10-14(16)4/h5-10H,1-4H3", "smiles": "Cc1cc(C)c(cc1)S(=O)(=O)c1ccc(C)cc1C"}, {"compound_id": 3219062, "pref_name": "1,3-BENZODIOXOLE, 5-(CHLOROMETHYL)-6-PROPYL-", "inchikey": "HERYYLFZPLNJDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO2/c1-2-3-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-5H,2-3,6-7H2,1H3", "smiles": "CCCc1c(CCl)cc2OCOc2c1"}, {"compound_id": 3240978, "pref_name": "2,2,3-TRIMETHYLCYCLOPENT-3-ENE-1-ETHYL ACETATE", "inchikey": "HBRWKAJTMKFEQR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3", "smiles": "O=C(OCCC1CC=C(C)C1(C)C)C"}, {"compound_id": 3459256, "pref_name": "ETHYL[1H-BENZIMIDAZOL-2-YLDIAZENYL](CYANO)ACETATE", "inchikey": "RGGSLSROTYMAIB-WUKNDPDISA-N", "inchi": "InChI=1S/C12H11N5O2/c1-2-19-11(18)10(7-13)16-17-12-14-8-5-3-4-6-9(8)15-12/h3-6,10H,2H2,1H3,(H,14,15)/b17-16+", "smiles": "CCOC(=O)C(N=Nc1nc2ccccc2[nH]1)C#N"}, {"compound_id": 3206267, "pref_name": "1-PHENYLPYRROLIDINE", "inchikey": "VDQQJMHXZCMNMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2", "smiles": "C1CCN(C1)c1ccccc1"}, {"compound_id": 3198442, "pref_name": "PERCHLOROMETHYLMERCAPTAN", "inchikey": "RYFZYYUIAZYQLC-UHFFFAOYSA-N", "inchi": "InChI=1S/CCl4S/c2-1(3,4)6-5", "smiles": "ClSC(Cl)(Cl)Cl"}, {"compound_id": 3456159, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(4-METHOXYPHENYL)-1,4-DIMETHYL-1H-PYRAZOLE", "inchikey": "WAHKWRCJPUTEAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24Cl4N2O4/c1-15-22(16-5-7-17(31-3)8-6-16)30(2)29-24(15)34-11-4-10-33-23-19(25)13-18(14-20(23)26)32-12-9-21(27)28/h5-9,13-14H,4,10-12H2,1-3H3", "smiles": "COc1ccc(cc1)c2c(C)c(OCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nn2C"}, {"compound_id": 3246708, "pref_name": "1,4-DIMETHYL-4-VINYLCYCLOHEXENE", "inchikey": "CPUVYIYQJVQFRD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16/c1-4-10(3)7-5-9(2)6-8-10/h4-5H,1,6-8H2,2-3H3", "smiles": "C=CC1(C)CC=C(C)CC1"}, {"compound_id": 3435473, "pref_name": "METHYL 2-(6-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-7-FLUORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)PROPANOATE", "inchikey": "XGYCOHMPAGGLKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN2O6/c1-10(20(27)28-2)22-15-8-14(13(21)7-16(15)29-9-17(22)24)23-18(25)11-5-3-4-6-12(11)19(23)26/h7-8,10H,3-6,9H2,1-2H3", "smiles": "COC(=O)C(C)N1C(=O)COc2cc(F)c(cc12)N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3223671, "pref_name": "5-ANDROSTENE-3,16,17-TRIOL", "inchikey": "GUGSXATYPSGVAY-DPKZMNKYSA-N", "inchi": "InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-17,20-22H,4-10H2,1-2H3/t12?,13-,14+,15+,16?,17?,18+,19+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4CC(O)CC[C@]34C)[C@@H]1CC(O)C2O"}, {"compound_id": 3456272, "pref_name": "O,O-BIS(5-ISOPROPYL-2-METHYLPHENYL)PHENYLPHOSPHONOTHIOATE", "inchikey": "DDXARQYEPVOCOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31O2PS/c1-18(2)22-14-12-20(5)25(16-22)27-29(30,24-10-8-7-9-11-24)28-26-17-23(19(3)4)15-13-21(26)6/h7-19H,1-6H3", "smiles": "CC(C)c1ccc(C)c(OP(=S)(Oc2cc(ccc2C)C(C)C)c3ccccc3)c1"}, {"compound_id": 3239279, "pref_name": "2-METHYL-4-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)-2-BUTENAL", "inchikey": "AAPLYDDEQVREDC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h5-6,9,12H,7-8H2,1-4H3", "smiles": "O=CC(=CCC1CC=C(C)C1(C)C)C"}, {"compound_id": 3197214, "pref_name": "3-((4-AMINOPHENYL)METHYL)-O-TOLUIDINE", "inchikey": "HMHAYTIOPQKQJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c1-10-12(3-2-4-14(10)16)9-11-5-7-13(15)8-6-11/h2-8H,9,15-16H2,1H3", "smiles": "Cc1c(N)cccc1Cc1ccc(N)cc1"}, {"compound_id": 3204334, "pref_name": "FAZARABINE", "inchikey": "NMUSYJAQQFHJEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)", "smiles": "NC1=NC(=O)N(C=N1)C2OC(CO)C(O)C2O"}, {"compound_id": 3259791, "pref_name": "6-CHLORO-2,3,4,5-TETRAHYDRO-7,8-DIHYDROXY-1-(4-HYDROXYPHENYL)-1H-3-BENZAZEPINIUM BROMIDE", "inchikey": "DSGOSRLTVBPLCU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16ClNO3.BrH/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;/h1-4,7,13,18-21H,5-6,8H2;1H", "smiles": "[Br-].Oc1ccc(cc1)C2C[NH2+]CCc3c(Cl)c(O)c(O)cc23"}, {"compound_id": 3199290, "pref_name": "C14 ALCOHOL, 7 EO, 1 PO", "inchikey": "PJPWDWRGFNWIIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-39-30-31(2)40-29-28-38-27-26-37-25-24-36-23-22-35-21-20-34-19-18-33-17-15-32/h31-32H,3-30H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOCC(C)OCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3435050, "pref_name": "3-(2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)PROPYL ACETATE", "inchikey": "WXKDGZIFUKGHEJ-VQHVLOKHSA-N", "inchi": "InChI=1S/C9H15N3O4/c1-8(13)16-6-2-4-11-5-3-10-9(11)7-12(14)15/h7,10H,2-6H2,1H3/b9-7+", "smiles": "CC(=O)OCCCN1CCN/C/1=C\\[N+](=O)[O-]"}, {"compound_id": 3440584, "pref_name": "3-(2,6-DIFLUOROPHENYL)-1-METHYL-5-(4-PHENYL-5-(TRIFLUOROMETHYL)THIOPHEN-2-YL)-1H-1,2,4-TRIAZOLE", "inchikey": "FKAKFNWOMWUNMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12F5N3S/c1-28-19(26-18(27-28)16-13(21)8-5-9-14(16)22)15-10-12(11-6-3-2-4-7-11)17(29-15)20(23,24)25/h2-10H,1H3", "smiles": "Cn1nc(nc1c2cc(c3ccccc3)c(s2)C(F)(F)F)c4c(F)cccc4F"}, {"compound_id": 3241795, "pref_name": "MINEPENTATE", "inchikey": "XZUULFZXNSIACY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO3/c1-19(2)12-13-21-14-15-22-17(20)18(10-6-7-11-18)16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-15H2,1-2H3", "smiles": "CN(C)CCOCCOC(=O)C1(CCCC1)c2ccccc2"}, {"compound_id": 3222703, "pref_name": "CHOLEST-5-ENE-3-BETA-YL HEPTANOATE", "inchikey": "KXWDMNPRHKRGKB-DYQRUOQXSA-N", "inchi": "InChI=1/C34H58O2/c1-7-8-9-10-14-32(35)36-27-19-21-33(5)26(23-27)15-16-28-30-18-17-29(25(4)13-11-12-24(2)3)34(30,6)22-20-31(28)33/h15,24-25,27-31H,7-14,16-23H2,1-6H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCC"}, {"compound_id": 3212947, "pref_name": "PERFLUORODECYL IODIDE", "inchikey": "UDWBMXSQHOHKOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10F21I/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32", "smiles": "FC(C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3210411, "pref_name": "TRIDECYL MERCAPTOACETATE", "inchikey": "BANFORNDDZWGFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-15(16)14-18/h18H,2-14H2,1H3", "smiles": "CCCCCCCCCCCCCOC(=O)CS"}, {"compound_id": 3232778, "pref_name": "4-(2,3,6-TRIMETHYLPHENYL)BUT-3-EN-2-ONE", "inchikey": "AHHGVKNOSDJAQN-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H16O/c1-9-5-6-10(2)13(12(9)4)8-7-11(3)14/h5-8H,1-4H3/b8-7+", "smiles": "CC(=O)/C=C/c1c(C)ccc(C)c1C"}, {"compound_id": 2127491, "pref_name": "NAVITOCLAX", "inchikey": "JLYAXFNOILIKPP-KXQOOQHDSA-N", "inchi": "InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1", "smiles": "CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1"}, {"compound_id": 3233682, "pref_name": "SODIUM (Z)-2-[2-(OCTADEC-9-ENYLOXY)ETHOXY]ETHYL SULPHATE", "inchikey": "BMOOYYHLFXDSNF-KVVVOXFISA-M", "inchi": "InChI=1/C22H44O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20-27-21-22-28-29(23,24)25;/h9-10H,2-8,11-22H2,1H3,(H,23,24,25);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OCCOCCOCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3231273, "pref_name": "NERYL ISOBUTYRATE", "inchikey": "OGJYXQFXLSCKTP-LCYFTJDESA-N", "inchi": "InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9-", "smiles": "CC(C)C(=O)OCC=C(C)/CCC=C(C)C;CC(C)C(=O)OCC=C(C)/CCC=C(C)C"}, {"compound_id": 3223900, "pref_name": "RIBOFLAVIN TETRAACE- TATE", "inchikey": "VKVDYPHLGLIXAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N4O10/c1-11-7-17-18(8-12(11)2)29(23-21(26-17)24(34)28-25(35)27-23)9-19(37-14(4)31)22(39-16(6)33)20(38-15(5)32)10-36-13(3)30/h7-8,19-20,22H,9-10H2,1-6H3,(H,28,34,35)", "smiles": "CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(CN1c2cc(C)c(C)cc2N=C3C(=O)NC(=O)N=C13)OC(C)=O"}, {"compound_id": 3202839, "pref_name": "BENZOIC ACID, 2-AMINO-5-[(4-AMINOPHENYL)METHYL]-, ETHYL ESTER", "inchikey": "DPCSKJGUTXCIHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O2/c1-2-20-16(19)14-10-12(5-8-15(14)18)9-11-3-6-13(17)7-4-11/h3-8,10H,2,9,17-18H2,1H3", "smiles": "CCOC(=O)c1c(N)ccc(Cc2ccc(N)cc2)c1"}, {"compound_id": 3452409, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-BENZHYDRYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "WOJPQMHAJQJQJK-JPFNMMHYSA-N", "inchi": "InChI=1S/C32H38N2O2/c1-31-18-16-26-24(20-33-28-19-23(35)15-17-32(26,28)2)25(31)13-14-27(31)30(36)34-29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,19,24-27,29,33H,13-18,20H2,1-2H3,(H,34,36)/t24-,25-,26-,27+,31-,32+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)NC(c5ccccc5)c6ccccc6"}, {"compound_id": 3202278, "pref_name": "13-ETHYL-17A-HYDROXY-18,19-DINORPREGN-4-EN-20-YN-3-ONE BUTYRATE", "inchikey": "GPKLGCALNRZIDS-KRTHDRFRSA-N", "inchi": "InChI=1/C25H34O3/c1-4-7-23(27)28-25(6-3)15-13-22-21-10-8-17-16-18(26)9-11-19(17)20(21)12-14-24(22,25)5-2/h3,16,19-22H,4-5,7-15H2,1-2H3", "smiles": "O=C(OC1(C#C)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC)CCC"}, {"compound_id": 3453822, "pref_name": "O-ETHYL S-ISOBUTYL 2-OXOOXAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "CFCHYYXEFXVKCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18NO4PS/c1-4-14-15(12,16-7-8(2)3)10-5-6-13-9(10)11/h8H,4-7H2,1-3H3", "smiles": "CCOP(=O)(SCC(C)C)N1CCOC1=O"}, {"compound_id": 3439768, "pref_name": "ETHYL 6-METHYL-2-(METHYLTHIO)-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "VUEXTVSGXDJRCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O4S/c1-4-22-14(19)12-9(2)16-15(23-3)17-13(12)10-5-7-11(8-6-10)18(20)21/h5-8,13H,4H2,1-3H3,(H,16,17)", "smiles": "CCOC(=O)C1=C(C)NC(=NC1c2ccc(cc2)[N+](=O)[O-])SC"}, {"compound_id": 3224288, "pref_name": "8-AMINOOCT-4-ENOIC ACID", "inchikey": "VIBUBBGZNCHOEE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-2H,3-7,9H2,(H,10,11)", "smiles": "O=C(O)CCC=CCCCN"}, {"compound_id": 3196699, "pref_name": "2-(2-AMINOPROPAN-2-YL)-N-[(4-FLUOROPHENYL)METHYL]-5-HYDROXY-1-METHYL-6-OXO-1,6-DIHYDROPYRIMIDINE-4-CARBOXAMIDE", "inchikey": "AQLZTHZLYFFVIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19FN4O3/c1-16(2,18)15-20-11(12(22)14(24)21(15)3)13(23)19-8-9-4-6-10(17)7-5-9/h4-7,22H,8,18H2,1-3H3,(H,19,23)", "smiles": "Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)N"}, {"compound_id": 3206716, "pref_name": "2-AMINO-6-{[(3S)-1-(3-METHYLBUTANOYL)PIPERIDIN-3-YL]METHOXY}BENZONITRILE", "inchikey": "JVZOLSUGEDPVRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O2/c1-13(2)9-18(22)21-8-4-5-14(11-21)12-23-17-7-3-6-16(20)15(17)10-19/h3,6-7,13-14H,4-5,8-9,11-12,20H2,1-2H3", "smiles": "CC(C)CC(=O)N1CCCC(COc2cccc(N)c2C#N)C1"}, {"compound_id": 3441734, "pref_name": "2-(2-BROMO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-4-FLUOROPHENYL)HEXAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "XDOGNLSUESEYQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16BrF3N4O3/c1-8-23-26(18(29)24(8)17(21)22)14-7-13(11(19)6-12(14)20)25-15(27)9-4-2-3-5-10(9)16(25)28/h6-7,9-10,17H,2-5H2,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(N3C(=O)C4CCCCC4C3=O)c(Br)cc2F"}, {"compound_id": 3243485, "pref_name": "PYRIDINE, 2-(1-METHYL-2-PYRROLIDINYL)-", "inchikey": "AQCRXZYYMOXFAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2/c1-12-8-4-6-10(12)9-5-2-3-7-11-9/h2-3,5,7,10H,4,6,8H2,1H3", "smiles": "C1=CC=CN=C1C2N(CCC2)C"}, {"compound_id": 3216648, "pref_name": "2-NITRO-4-THIOCYANOANILINE", "inchikey": "QUWHIBBGKKRYFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O2S/c8-4-13-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2", "smiles": "Nc1c(cc(SC#N)cc1)[N+](=O)[O-]"}, {"compound_id": 3206497, "pref_name": "6-FLUORO-2,3-DIHYDRO-4H-1-BENZOPYRAN-4-ONE", "inchikey": "SWBBIJZMIGAZHW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7FO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2", "smiles": "O=C1C2=CC(F)=CC=C2OCC1"}, {"compound_id": 3249296, "pref_name": "METHYL 2-ISOPENTYL-3-OXOCYCLOPENTANEACETATE", "inchikey": "DGSQNDBKBFKKOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O3/c1-9(2)4-6-11-10(5-7-12(11)14)8-13(15)16-3/h9-11H,4-8H2,1-3H3", "smiles": "O=C(OC)CC1CCC(=O)C1CCC(C)C"}, {"compound_id": 3223342, "pref_name": "3,3'-DI-O-METHYLQUERCETIN", "inchikey": "FMEHGPQTMOPUGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3", "smiles": "COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C=C(O)C=C2O1"}, {"compound_id": 3249613, "pref_name": "(+)-4'-(2-METHYLBUTOXY)[1,1'-BIPHENYL]-4-CARBONITRILE", "inchikey": "WBUQBWQWNDKJJR-UHFFFAOYSA-N", "inchi": "InChI=1/C18H19NO/c1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16/h4-11,14H,3,13H2,1-2H3", "smiles": "N#CC=1C=CC(=CC1)C2=CC=C(OCC(C)CC)C=C2"}, {"compound_id": 3226391, "pref_name": "A-METHYL-4-(1-METHYLVINYL)CYCLOHEXENE-1-PROPAN-1-AL", "inchikey": "OSGZAYGTABWPMB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4,9,11,13H,1,5-8H2,2-3H3", "smiles": "O=CC(C)CC1=CCC(C(=C)C)CC1"}, {"compound_id": 3439962, "pref_name": "3-BUTYL-2-(4-HYDROXY-3-METHOXYPHENYL)-2,3-DIHYDROQUINAZOLIN-4(1H)-ONE", "inchikey": "DXEUVBJUXCMWMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O3/c1-3-4-11-21-18(13-9-10-16(22)17(12-13)24-2)20-15-8-6-5-7-14(15)19(21)23/h5-10,12,18,20,22H,3-4,11H2,1-2H3", "smiles": "CCCCN1C(Nc2ccccc2C1=O)c3ccc(O)c(OC)c3"}, {"compound_id": 2125158, "pref_name": "RILPIVIRINE HYDROCHLORIDE", "inchikey": "KZVVGZKAVZUACK-BJILWQEISA-N", "inchi": "InChI=1S/C22H18N6.ClH/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19;/h3-9,11-13H,1-2H3,(H2,25,26,27,28);1H/b4-3+;", "smiles": "Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl"}, {"compound_id": 3437329, "pref_name": "3-METHYL-2-M-TOLYL-4H-CHROMEN-4-ONE", "inchikey": "LSKNKBWDQRFOJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O2/c1-11-6-5-7-13(10-11)17-12(2)16(18)14-8-3-4-9-15(14)19-17/h3-10H,1-2H3", "smiles": "CC1=C(Oc2ccccc2C1=O)c3cccc(C)c3"}, {"compound_id": 3225078, "pref_name": "N,N-DIETHYLSULPHANILIC ACID", "inchikey": "IVZFUJYJXUATPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3S/c1-3-11(4-2)9-5-7-10(8-6-9)15(12,13)14/h5-8H,3-4H2,1-2H3,(H,12,13,14)", "smiles": "CCN(CC)c1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3235676, "pref_name": "4,4'-[4-(2,3-DIHYDRO-1,3,3-TRIMETHYL-1H-INDOL-2-YL)BUTA-1,3-DIENYLIDENE]BIS[N,N-DIMETHYLANILINE]", "inchikey": "AVBBJFZWWYSGND-UHFFFAOYSA-N", "inchi": "InChI=1/C31H37N3/c1-31(2)28-12-8-9-13-29(28)34(7)30(31)14-10-11-27(23-15-19-25(20-16-23)32(3)4)24-17-21-26(22-18-24)33(5)6/h8-22,30H,1-7H3", "smiles": "C=1C=CC2=C(C1)N(C)C(C=CC=C(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N(C)C)C2(C)C"}, {"compound_id": 3201701, "pref_name": "2-(2-FLUOROPHENYL)-5-(2-NAPHTHYL)-1,3,4-OXADIAZOLE", "inchikey": "PQFGTNWSOPHOHE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H11FN2O/c19-16-8-4-3-7-15(16)18-21-20-17(22-18)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H", "smiles": "FC=1C=CC=CC1C2=NN=C(O2)C=3C=CC=4C=CC=CC4C3"}, {"compound_id": 3246945, "pref_name": "2-[1-(2-HYDROXYETHYL)-2-NONYL-4,5-DIHYDROIMIDAZOL-1-IUM-1-YL]ACETIC ACID", "inchikey": "AGBLGIGWXYIHIW-UHFFFAOYSA-O", "inchi": "InChI=1S/C16H30N2O3.Na.H2O/c1-2-3-4-5-6-7-8-9-15-17-10-11-18(15,12-13-19)14-16(20)21;;/h19H,2-14H2,1H3;;1H2/q;+1;/p-1", "smiles": "[OH-].[Na+].CCCCCCCCCC1=NCC[N+]1(CCO)CC([O-])=O"}, {"compound_id": 3213747, "pref_name": "PYRIDINE, 3,5-DICHLORO-2,4,6-TRIFLUORO-", "inchikey": "PKSORSNCSXBXOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5Cl2F3N/c6-1-3(8)2(7)5(10)11-4(1)9", "smiles": "Fc1nc(F)c(Cl)c(F)c1Cl"}, {"compound_id": 3223852, "pref_name": "1-BUTENE, 1-BROMO-", "inchikey": "IUXHPSPHPKXTPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Br/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3+", "smiles": "CC/C=C/Br"}, {"compound_id": 3251597, "pref_name": "BENZENESULFONIC ACID, 4-[(1,3-DIOXOBUTYL)AMINO]-5-METHOXY-2-METHYL-", "inchikey": "YTSYXEDYBAQECZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO6S/c1-7-4-9(13-12(15)5-8(2)14)10(19-3)6-11(7)20(16,17)18/h4,6H,5H2,1-3H3,(H,13,15)(H,16,17,18)", "smiles": "COc1cc(c(C)cc1NC(=O)CC(C)=O)S(O)(=O)=O"}, {"compound_id": 3449480, "pref_name": "(-)-(S)-1-(3,4-DIFLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "XNUCBRBPDHIQSN-JTQLQIEISA-N", "inchi": "InChI=1S/C15H14F2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-12-7-8-13(16)14(17)9-12/h2-10H,1H3,(H2,18,19,20)/t10-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccc(F)c(F)c1)c2ccccc2"}, {"compound_id": 3224742, "pref_name": "LOBELANIDINE", "inchikey": "OWGJQNXIWMMDTH-COPRSSIGSA-N", "smiles": "CN1[C@H](CCC[C@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O"}, {"compound_id": 3432688, "pref_name": "[2-METHYL-3-(2-METHYLPHENYL)-4(3H)-QUINAZOLINON-8-YLOXY]ACETOHYDRAZIDE ", "inchikey": "XVFPPZNQIGXCJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O3/c1-11-6-3-4-8-14(11)22-12(2)20-17-13(18(22)24)7-5-9-15(17)25-10-16(23)21-19/h3-9H,10,19H2,1-2H3,(H,21,23)", "smiles": "CC1=Nc2c(OCC(=O)NN)cccc2C(=O)N1c3ccccc3C"}, {"compound_id": 3262183, "pref_name": "(2\u00df,3A,5A,16\u00df,17\u00df)-2,16-DIPIPERIDIN-1-YLANDROSTA-3,17 DIOL", "inchikey": "SMEIBKQQBOLIMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C29H50N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-27,32-33H,3-19H2,1-2H3", "smiles": "OC1CC2CCC3C(CCC4(C)C(O)C(N5CCCCC5)CC34)C2(C)CC1N6CCCCC6"}, {"compound_id": 3195346, "pref_name": "5,5'-(THIODIMETHYLENE)BIS[4-PHENYL-4H-1,2,4-TRIAZOLE-2-THIOL]", "inchikey": "PYVHIVDMGYDSFX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N6S3/c25-23-13-21(15-7-3-1-4-8-15)17(19-23)11-27-12-18-20-24(26)14-22(18)16-9-5-2-6-10-16/h1-10,25-26H,11-14H2", "smiles": "SN1N=C(N(C=2C=CC=CC2)C1)CSCC3=NN(S)CN3C=4C=CC=CC4"}, {"compound_id": 3430332, "pref_name": "5-METHYL-2-(4-(METHYLSULFONYL)PHENYL)-N-(THIOPHEN-2-YLMETHYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "XKFJWBYEOMEPFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16F3N3O2S2/c1-11-15(18(19,20)21)23-17(12-5-7-14(8-6-12)28(2,25)26)24-16(11)22-10-13-4-3-9-27-13/h3-9H,10H2,1-2H3,(H,22,23,24)", "smiles": "Cc1c(NCc2cccs2)nc(nc1C(F)(F)F)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3223835, "pref_name": "2,6-DICYCLOPENTYLPHENOL", "inchikey": "BMTAWHXOXODJBS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22O/c17-16-14(12-6-1-2-7-12)10-5-11-15(16)13-8-3-4-9-13/h5,10-13,17H,1-4,6-9H2", "smiles": "OC=1C(=CC=CC1C2CCCC2)C3CCCC3"}, {"compound_id": 3211036, "pref_name": "(E)-PHOSPHAMIDON", "inchikey": "RGCLLPNLLBQHPF-HJWRWDBZSA-N", "inchi": "InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3/b9-8-", "smiles": "CCN(CC)C(=O)C(Cl)=C(/C)OP(=O)(OC)OC"}, {"compound_id": 3214166, "pref_name": "DIOXADILOL", "inchikey": "ZJWWWCZRROHPDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO4/c1-16(2,3)17-8-12(18)9-19-10-13-11-20-14-6-4-5-7-15(14)21-13/h4-7,12-13,17-18H,8-11H2,1-3H3", "smiles": "CC(C)(C)NCC(O)COCC1COc2ccccc2O1"}, {"compound_id": 3207940, "pref_name": "N'-(4-AMINO-2-CHLOROPHENYL)-2,2-DIMETHYLPROPIONOHYDRAZIDE", "inchikey": "BPIFGYNBAXQRTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16ClN3O/c1-11(2,3)10(16)15-14-9-5-4-7(13)6-8(9)12/h4-6,14H,13H2,1-3H3,(H,15,16)", "smiles": "CC(C)(C)C(=O)NNC1=C(Cl)C=C(N)C=C1"}, {"compound_id": 2319429, "pref_name": "AZD-5153", "inchikey": "RSMYFSPOTCDHHJ-GOSISDBHSA-N", "inchi": "InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1", "smiles": "COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12"}, {"compound_id": 3441136, "pref_name": "ETHYL 1-(4-CHLOROPHENYL)-3-(2,6-DIFLUOROBENZOYL)UREIDOTHIO(METHYL)CARBAMATE", "inchikey": "NXAVLCNHFUPWBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClF2N3O4S/c1-3-28-18(27)23(2)29-24(12-9-7-11(19)8-10-12)17(26)22-16(25)15-13(20)5-4-6-14(15)21/h4-10H,3H2,1-2H3,(H,22,25,26)", "smiles": "CCOC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(Cl)cc2"}, {"compound_id": 3206440, "pref_name": "PROGABIDE", "inchikey": "IBALRBWGSVJPAP-FXBPSFAMSA-N", "inchi": "InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)/b21-17-", "smiles": "OC(=N)CCCN=C(c1ccc(Cl)cc1)c1cc(F)ccc1O"}, {"compound_id": 3206189, "pref_name": "METHYL (E)-2-DECEN-4-YNOATE", "inchikey": "FNVRFNHQECKJHC-MDZDMXLPSA-N", "inchi": "InChI=1S/C11H16O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-6H2,1-2H3/b10-9+", "smiles": "CCCCCC#C/C=C/C(=O)OC"}, {"compound_id": 3250666, "pref_name": "[3AR-(3AA,5\u00df,8A\u00df,9AA)]-3A,5,6,7,8,8A,9,9A-OCTAHYDRO-5,8A-DIMETHYL-3-METHYLENENAPHTHO[2,3-B]FURAN-2(3H)-ONE", "inchikey": "PXOYOCNNSUAQNS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3", "smiles": "O=C1OC2CC3(C(=CC2C1=C)C(C)CCC3)C"}, {"compound_id": 3437670, "pref_name": "1-[2-(4-ETHOXYCARBONYLPIPERAZINE-1-YL)ACETYL]-3,5-DIMETHYL-2,6-DIPHENYLPIPERIDIN-4-ONE", "inchikey": "RFNOCRVQJNWKBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H37N3O4/c1-5-36-29(35)31-16-14-30(15-17-31)19-25(33)32-26(23-11-7-6-8-12-23)21(3)28(34)22(4)27(32)24-13-9-10-20(2)18-24/h6-13,18,21-22,26-27H,5,14-17,19H2,1-4H3", "smiles": "CCOC(=O)N1CCN(CC(=O)N2C(C(C)C(=O)C(C)C2c3cccc(C)c3)c4ccccc4)CC1"}, {"compound_id": 3443268, "pref_name": "8,9-DIHYDROPIPLARTINE", "inchikey": "WAGZSQGCUXDBOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6,10-11H,5,7-9H2,1-3H3", "smiles": "COc1cc(CCC(=O)N2CCC=CC2=O)cc(OC)c1OC"}, {"compound_id": 3235843, "pref_name": "ETHANOL, 2,2'-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]IMINO]BIS-", "inchikey": "JIPUSMUWJRCMRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN4O4/c17-15-11-14(21(24)25)5-6-16(15)19-18-12-1-3-13(4-2-12)20(7-9-22)8-10-23/h1-6,11,22-23H,7-10H2/b19-18+", "smiles": "OCCN(CCO)c1ccc(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3203633, "pref_name": "METHYL CIS-3-FORMYL-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE", "inchikey": "KVSRWNPBUMDYOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O3/c1-8(2)5(4-9)6(8)7(10)11-3/h4-6H,1-3H3", "smiles": "O=CC1C(C(=O)OC)C1(C)C"}, {"compound_id": 3448070, "pref_name": "1-(4-CHLORO-5-PROPARGYLOXY-2-FLUOROPHENYL)-4-METHYLPIPERAZINE-2,6-DIONE", "inchikey": "HHRNTGKLSPBTGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClFN2O3/c1-3-4-21-12-6-11(10(16)5-9(12)15)18-13(19)7-17(2)8-14(18)20/h1,5-6H,4,7-8H2,2H3", "smiles": "CN1CC(=O)N(C(=O)C1)c2cc(OCC#C)c(Cl)cc2F"}, {"compound_id": 3246368, "pref_name": "1-(1,3-BENZODIOXOL-5-YLCARBONYL)-4-[(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)METHYL]PIPERAZINIUM CHLORIDE", "inchikey": "BIIUXCUKWDKFPF-UHFFFAOYSA-N", "inchi": "InChI=1/C21H22N2O5.ClH/c24-21(15-5-6-18-20(11-15)27-14-26-18)23-9-7-22(8-10-23)12-16-13-25-17-3-1-2-4-19(17)28-16;/h1-6,11,16H,7-10,12-14H2;1H", "smiles": "[Cl-].O=C(C1=CC=C2OCOC2=C1)[NH+]3CCN(CC3)CC4OC=5C=CC=CC5OC4"}, {"compound_id": 3222109, "pref_name": "(3-CHLORO-1-ETHOXYPROPYL)BENZENE", "inchikey": "DTXVPDFYMAYILK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15ClO/c1-2-13-11(8-9-12)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3", "smiles": "ClCCC(OCC)C=1C=CC=CC1"}, {"compound_id": 2125273, "pref_name": "SODIUM SUCCINATE", "inchikey": "KZQSXALQTHVPDQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H6O4.Na/c5-3(6)1-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);/q;+1/p-1", "smiles": "O=C([O-])CCC(=O)O.[Na+]"}, {"compound_id": 3201662, "pref_name": "1,5-HEXADIENE", "inchikey": "PYGSKMBEVAICCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2", "smiles": "C=CCCC=C"}, {"compound_id": 3211200, "pref_name": "2-(HYDROXYMETHYL)-2-METHYLPENTYL ISOPROPYL-CARBAMATE", "inchikey": "CYKYMRWEPMUFSS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H23NO3/c1-5-6-11(4,7-13)8-15-10(14)12-9(2)3/h9,13H,5-8H2,1-4H3,(H,12,14)", "smiles": "O=C(OCC(C)(CO)CCC)NC(C)C"}, {"compound_id": 3448525, "pref_name": "3,4-DIPHENYLFURAN-2,5-DIONE", "inchikey": "OUJCFCNZIUTYBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10O3/c17-15-13(11-7-3-1-4-8-11)14(16(18)19-15)12-9-5-2-6-10-12/h1-10H", "smiles": "O=C1OC(=O)C(=C1c2ccccc2)c3ccccc3"}, {"compound_id": 3236072, "pref_name": "N,N,N',N'-TETRAMETHYL-P-PHENYLENEDIAMINE", "inchikey": "CJAOGUFAAWZWNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2/c1-11(2)9-5-7-10(8-6-9)12(3)4/h5-8H,1-4H3", "smiles": "CN(C)C1=CC=C(C=C1)N(C)C"}, {"compound_id": 3210317, "pref_name": "2-(2,4-DICHLOROPHENOXY)PROPAN-2-OL", "inchikey": "FWMAWTRDKYQUNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2O2/c1-9(2,12)13-8-4-3-6(10)5-7(8)11/h3-5,12H,1-2H3", "smiles": "CC(C)(O)Oc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3446493, "pref_name": "7-ISOPROPOXYCOUMARIN", "inchikey": "XQYLBTNCDDGLDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O3/c1-8(2)14-10-5-3-9-4-6-12(13)15-11(9)7-10/h3-8H,1-2H3", "smiles": "CC(C)Oc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3226949, "pref_name": "ETHYL 2-(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)-1,3-THIAZOLE-4-CARBOXYLATE", "inchikey": "BSHNUKBUTVBBHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3", "smiles": "CCOC(=O)C1=CSC(=N1)C2COC3=CC=CC=C3O2"}, {"compound_id": 3243431, "pref_name": "2-METHOXY-5-(1-METHYL-2-PYRROLIDINYL)PYRIDINE (NICOTINE MET 7-192)", "inchikey": "XBNGALKSPXKWLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-13-7-3-4-10(13)9-5-6-11(14-2)12-8-9/h5-6,8,10H,3-4,7H2,1-2H3", "smiles": "CN1CCCC1C2=CN=C(C=C2)OC"}, {"compound_id": 3216118, "pref_name": "PERFLUORO(3-ISOPROPYL-4-METHYL-2-PENTENE)", "inchikey": "YUWXSBNSEVVXFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F18/c10-2(5(13,14)15)1(3(11,6(16,17)18)7(19,20)21)4(12,8(22,23)24)9(25,26)27", "smiles": "FC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3215951, "pref_name": "5,6-DIMETHYLXANTHENONE-4-ACETIC ACID", "inchikey": "XGOYIMQSIKSOBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)", "smiles": "Cc1ccc2c(oc3c(CC(O)=O)cccc3c2=O)c1C"}, {"compound_id": 3447401, "pref_name": "(E/Z)-(2-((3,4-DICHLOROPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "JYVVXZHLIORPOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N2O3/c1-23-22-18(17-8-9-25-21-17)14-5-3-2-4-12(14)11-24-13-6-7-15(19)16(20)10-13/h2-10H,11H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccc(Cl)c(Cl)c3"}, {"compound_id": 3216638, "pref_name": "4-PIPERIDINEPROPANOL, 1-(2-HYDROXYETHYL)-", "inchikey": "QCZXNEGHMZUDNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO2/c12-8-1-2-10-3-5-11(6-4-10)7-9-13/h10,12-13H,1-9H2", "smiles": "OCCCC1CCN(CCO)CC1"}, {"compound_id": 3198717, "pref_name": "VINMEGALLATE", "inchikey": "YBXKKOCGWBHEBM-DGPALRBDSA-N", "inchi": "InChI=1S/C30H32N2O5/c1-5-30-12-8-13-31-14-11-22-21-9-6-7-10-23(21)32(26(22)28(30)31)20(17-30)18-37-29(33)19-15-24(34-2)27(36-4)25(16-19)35-3/h6-10,12,15-17,28H,5,11,13-14,18H2,1-4H3/t28-,30+/m1/s1", "smiles": "CC[C@]12C=CCN3CCc4c5ccccc5n(C(=C1)COC(=O)c6cc(OC)c(OC)c(OC)c6)c4[C@H]23"}, {"compound_id": 3233392, "pref_name": "HYDROGEN [4-[[4-(DIMETHYLAMINO)PHENYL](3,6-DISULPHONATO-1-NAPHTHYL)METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE]DIMETHYLAMMONIUM", "inchikey": "QTAWOJMFARURQW-UHFFFAOYSA-M", "inchi": "InChI=1/C27H26N2O6S2/c1-28(2)21-9-5-18(6-10-21)27(19-7-11-22(12-8-19)29(3)4)26-17-24(37(33,34)35)16-20-15-23(36(30,31)32)13-14-25(20)26/h5-17H,1-4H3,(H-,30,31,32,33,34,35)/p-1", "smiles": "O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=CC2C(C3=CC=C(C=C3)N(C)C)=C4C=CC(C=C4)=[N+](C)C)S(=O)(=O)[O-]"}, {"compound_id": 3446621, "pref_name": "2-CHLORO-3,3-DIMETHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)BUTANAMIDE", "inchikey": "DTDYSOZQZQLMRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClF3N3OS/c1-8(2,3)4(10)5(17)14-7-16-15-6(18-7)9(11,12)13/h4H,1-3H3,(H,14,16,17)", "smiles": "CC(C)(C)C(Cl)C(=O)Nc1nnc(s1)C(F)(F)F"}, {"compound_id": 3207734, "pref_name": "6-PHENYLHEXAN-2-ONE", "inchikey": "RVHCOKLJDUVNOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3", "smiles": "CC(=O)CCCCc1ccccc1"}, {"compound_id": 3226466, "pref_name": "CELASTROL", "inchikey": "KQJSQWZMSAGSHN-JJWQIEBTSA-N", "inchi": "InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1", "smiles": "CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O"}, {"compound_id": 3434587, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 2-(4-NITROPHENYL)ACETATE", "inchikey": "LJWYFYDASDZJJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N2O6/c1-15-3-4-16(2)20(13-15)22-23(25(26-24(22)30)11-9-19(28)10-12-25)33-21(29)14-17-5-7-18(8-6-17)27(31)32/h3-8,13H,9-12,14H2,1-2H3,(H,26,30)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)Cc3ccc(cc3)[N+](=O)[O-])C4(CCC(=O)CC4)NC2=O"}, {"compound_id": 3429531, "pref_name": "[(1S)-5-{3-[4-(4,5,6,7-TETRAHYDRO-1,3-BENZOTHIAZOL-2-YL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "NTVBAWSNQRKVKF-FQEVSTJZSA-N", "inchi": "InChI=1S/C27H29NO4S/c29-26(30)17-20-7-6-19-16-22(12-13-23(19)20)32-15-3-14-31-21-10-8-18(9-11-21)27-28-24-4-1-2-5-25(24)33-27/h8-13,16,20H,1-7,14-15,17H2,(H,29,30)/t20-/m0/s1", "smiles": "OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4nc5CCCCc5s4)ccc12"}, {"compound_id": 3210183, "pref_name": "C.I. DISPERSE BLUE 1", "inchikey": "JSFUMBWFPQSADC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2", "smiles": "Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O"}, {"compound_id": 3445058, "pref_name": "N-(3,3-DIETHVL-4,5-DIHYDRO-2-OXOFURAN-5-YL)ETHYL OCTANAMIDE", "inchikey": "OGISVKBDATZFIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H33NO3/c1-4-7-8-9-10-11-16(20)19-13-12-15-14-18(5-2,6-3)17(21)22-15/h15H,4-14H2,1-3H3,(H,19,20)", "smiles": "CCCCCCCC(=O)NCCC1CC(CC)(CC)C(=O)O1"}, {"compound_id": 3431982, "pref_name": "N-(2-(2-METHOXYPHENYLAMINO)-2-OXOETHYL)BENZAMIDE ", "inchikey": "SIZGATYVKIWWFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-21-14-10-6-5-9-13(14)18-15(19)11-17-16(20)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,20)(H,18,19)", "smiles": "COc1ccccc1NC(=O)CNC(=O)c2ccccc2"}, {"compound_id": 3223236, "pref_name": "PROPANE, 1,3-DIBROMO-2,2-BIS(BROMOMETHYL)-", "inchikey": "OYSVBCSOQFXYHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Br4/c6-1-5(2-7,3-8)4-9/h1-4H2", "smiles": "BrCC(CBr)(CBr)CBr"}, {"compound_id": 3433991, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(3-ETHOXY-4-HYDROXY-BENZYLIDENE)-HYDRAZIDE", "inchikey": "GVLDWVWYFFTESI-SSDVNMTOSA-N", "inchi": "InChI=1S/C21H22N4O4/c1-4-25-12-16(19(27)15-8-6-13(3)23-20(15)25)21(28)24-22-11-14-7-9-17(26)18(10-14)29-5-2/h6-12,26H,4-5H2,1-3H3,(H,24,28)/b22-11+", "smiles": "CCOc1cc(\\C=N\\NC(=O)C2=CN(CC)c3nc(C)ccc3C2=O)ccc1O"}, {"compound_id": 3428569, "pref_name": "HEPTANE", "inchikey": "IMNFDUFMRHMDMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3", "smiles": "CCCCCCC"}, {"compound_id": 3213404, "pref_name": "N-(DICHLOROHEXYL)-2-BENZOTHIAZOLESULPHENOAMIDE", "inchikey": "WZSIZBYJWQBZPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl2N2S2/c14-12(15)8-2-1-5-9-16-19-13-17-10-6-3-4-7-11(10)18-13/h3-4,6-7,12,16H,1-2,5,8-9H2", "smiles": "ClC(Cl)CCCCCNSc1nc2ccccc2s1"}, {"compound_id": 3218076, "pref_name": "3,6,9,12,15,18,21,24,27,30,33-UNDECAOXANONATETRACONTAN-1-OL", "inchikey": "WSHMHCPFFDEDHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H78O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-40-19-21-42-23-25-44-27-29-46-31-33-48-35-37-50-38-36-49-34-32-47-30-28-45-26-24-43-22-20-41-18-16-39/h39H,2-38H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3193295, "pref_name": "ISOPYRAZAM", "inchikey": "XTDZGXBTXBEZDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26)", "smiles": "CC(C)C1C2CCC1c1c2cccc1NC(=O)c1cn(C)nc1C(F)F"}, {"compound_id": 3215316, "pref_name": "THIACLOPRID", "inchikey": "HOKKPVIRMVDYPB-UVTDQMKNSA-N", "inchi": "InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2", "smiles": "Clc1ncc(cc1)CN2C(=NC#N)SCC2"}, {"compound_id": 2125985, "pref_name": "BILASTINE", "inchikey": "ACCMWZWAEFYUGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)", "smiles": "CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21"}, {"compound_id": 3455483, "pref_name": "N-(1-((6-CHLORO-5-ETHYLPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "UNFPDPNGIKETHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClN5O2/c1-2-9-5-8(6-14-10(9)12)7-16-4-3-13-11(16)15-17(18)19/h5-6H,2-4,7H2,1H3,(H,13,15)", "smiles": "CCc1cc(CN2CCN/C/2=N\\[N+](=O)[O-])cnc1Cl"}, {"compound_id": 3239779, "pref_name": "HYDRAZINOACETIC ACID", "inchikey": "RRBZUCWNYQUCTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2O2/c3-4-1-2(5)6/h4H,1,3H2,(H,5,6)", "smiles": "NNCC(=O)O"}, {"compound_id": 3218269, "pref_name": "TP_5405", "inchikey": "FDJHKYIPKONSGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-10-8-12-13(9-16(10,5)11(2)17)15(3,4)7-6-14(12)18/h8,10,13-14,18H,6-7,9H2,1-5H3", "smiles": "CC1C=C2C(O)CCC(C)(C)C2CC1(C)C(C)=O"}, {"compound_id": 3205076, "pref_name": "1-(4-(2-BROMOETHYL)PHENYL)ETHAN-1-ONE", "inchikey": "SCBYPRYCSIVASE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrO/c1-8(12)10-4-2-9(3-5-10)6-7-11/h2-5H,6-7H2,1H3", "smiles": "CC(=O)c1ccc(CCBr)cc1"}, {"compound_id": 3433176, "pref_name": "O,O-DIMETHYL ALPHA-(2,4-DIBROMOPHENOXYACETOXY)ETHYLPHOSPHONATE", "inchikey": "UXYCBZBDXDXGHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Br2O6P/c1-8(21(16,17-2)18-3)20-12(15)7-19-11-5-4-9(13)6-10(11)14/h4-6,8H,7H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1ccc(Br)cc1Br"}, {"compound_id": 3252021, "pref_name": "AZOTOMYCIN", "inchikey": "ZPTLVAFRSYVZBM-AVGNSLFASA-P", "inchi": "InChI=1S/C17H23N7O8/c18-11(16(29)30)3-6-14(27)23-12(4-1-9(25)7-21-19)15(28)24-13(17(31)32)5-2-10(26)8-22-20/h7-8,11-13,19-20H,1-6,18H2,(H2-2,23,24,27,28,29,30,31,32)/p+2/t11-,12-,13-/m0/s1", "smiles": "[Na+].N[C@@H](CCC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(O)=O)C([O-])=O"}, {"compound_id": 3226537, "pref_name": "N,N-DIMETHYL-N'-(5-NITRO-2-PYRIDYL)PROPANE-1,3-DIAMINE", "inchikey": "HKHGKYUDPOLSFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N4O2/c1-13(2)7-3-6-11-10-5-4-9(8-12-10)14(15)16/h4-5,8H,3,6-7H2,1-2H3,(H,11,12)", "smiles": "CN(C)CCCNc1ncc(cc1)[N+](=O)[O-]"}, {"compound_id": 3216861, "pref_name": "4-DECYLMORPHOLINE", "inchikey": "KAXVRMIUQJXONY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29NO/c1-2-3-4-5-6-7-8-9-10-15-11-13-16-14-12-15/h2-14H2,1H3", "smiles": "CCCCCCCCCCN1CCOCC1"}, {"compound_id": 3199792, "pref_name": "DIPROPYL 3,4,5,6-TETRACHLOROBENZENE-1,2-DICARBOXYLATE", "inchikey": "QJRSPJSHRYYBJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Cl4O4/c1-3-5-21-13(19)7-8(14(20)22-6-4-2)10(16)12(18)11(17)9(7)15/h3-6H2,1-2H3", "smiles": "CCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCC"}, {"compound_id": 3430600, "pref_name": "ETHYL 9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE", "inchikey": "KOVRZNUMIKACTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3", "smiles": "CCOC(=O)c1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3236528, "pref_name": "GERANYL TIGLATE", "inchikey": "OGHBUHJLMHQMHS-KRDNBFTESA-N", "inchi": "InChI=1S/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3/b13-10+,14-6+", "smiles": "CC=C(/C)C(=O)OCC=C(C)CCC=C(C)C"}, {"compound_id": 3203025, "pref_name": "SANTALIDOL", "inchikey": "RGGISOXPWGFYBO-UHFFFAOYNA-N", "inchi": "InChI=1S/C17H30O2/c1-16(2)11-8-9-12(10-11)17(16,3)13-6-5-7-14(19-4)15(13)18/h11-15,18H,5-10H2,1-4H3/t11-,12+,13+,14-,15-,17-/m0/s1", "smiles": "COC1CCCC(C1O)C1(C)C2CCC(C2)C1(C)C"}, {"compound_id": 3226155, "pref_name": "GITALOXIN", "inchikey": "GZZJHPZDXZCDDA-VMGZCELCSA-N", "inchi": "InChI=1S/C42H64O15/c1-20-37(48)28(44)14-34(52-20)56-39-22(3)54-35(16-30(39)46)57-38-21(2)53-33(15-29(38)45)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(47)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-46,48-49H,6-11,13-18H2,1-5H3/t20-,21+,22+,24-,25-,26-,27+,28-,29-,30+,31+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42+/m0/s1", "smiles": "CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C(CC54O)OC=O)C4=CC(=O)OC4)C3)OC2C)OC1C"}, {"compound_id": 3225207, "pref_name": "5-(ACETYLAMINO)-4-HYDROXY-3-[(3-PHOSPHONOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "RXJPLRCBOFBATC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N3O11PS2/c1-9(22)19-14-8-13(34(27,28)29)5-10-6-15(35(30,31)32)17(18(23)16(10)14)21-20-11-3-2-4-12(7-11)33(24,25)26/h2-8,23H,1H3,(H,19,22)(H2,24,25,26)(H,27,28,29)(H,30,31,32)", "smiles": "O=C(NC1=CC(=CC=2C=C(C(N=NC3=CC=CC(=C3)P(=O)(O)O)=C(O)C21)S(=O)(=O)O)S(=O)(=O)O)C"}, {"compound_id": 3257407, "pref_name": "CTX 4A", "inchikey": "QFYRPKKCVYDHFZ-FKFYNGSCSA-N", "inchi": "InChI=1/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9+,13-8+/t30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60+/s2", "smiles": "[H][C@@]12C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@H](O)[C@]7(C)O[C@]8([H])C[C@H](C)C[C@]9([H])O[C@]%10([H])[C@@H](C)[C@H](O)[C@]%11([H])O[C@@]%12(CCCO%12)[C@@H](C)[C@H](C)[C@@]%11([H])O[C@@]%10([H])C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])CC=CC[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@H](O)[C@@]1([H])O[C@@H](C=CC=C)C=CC[C@]1([H])O2"}, {"compound_id": 3199121, "pref_name": "ISONONYL STEARATE", "inchikey": "XUVVLJKRLAXOKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(28)29-25-22-19-18-20-23-26(2)3/h26H,4-25H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCC(C)C"}, {"compound_id": 3228150, "pref_name": "2,4-DINITRORESORCINOL", "inchikey": "LQCKFXAPVKCRRU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4N2O6/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14/h1-2,9-10H", "smiles": "O=[N+]([O-])C1=CC=C(O)C(=C1O)[N+](=O)[O-]"}, {"compound_id": 3454431, "pref_name": "N-(1-(6-CHLOROPYRIDIN-3-YL)ETHYL)-2-CYANO-3,3-DIMETHYLBUTANAMIDE", "inchikey": "ZUFRECCMZPLPLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClN3O/c1-9(10-5-6-12(15)17-8-10)18-13(19)11(7-16)14(2,3)4/h5-6,8-9,11H,1-4H3,(H,18,19)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)nc1"}, {"compound_id": 3429090, "pref_name": "5,6-DIMETHOXY-2-(4-PIPERIDIN-1-YLMETHYL-PHENOXY)-INDAN-1-ONE ", "inchikey": "XLQVMWUFCABLFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO4/c1-26-20-12-17-13-22(23(25)19(17)14-21(20)27-2)28-18-8-6-16(7-9-18)15-24-10-4-3-5-11-24/h6-9,12,14,22H,3-5,10-11,13,15H2,1-2H3", "smiles": "COc1cc2CC(Oc3ccc(CN4CCCCC4)cc3)C(=O)c2cc1OC"}, {"compound_id": 3204693, "pref_name": "TRISODIUM 5-AMINO-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "CHCJFNTZDZEDOV-UHFFFAOYSA-K", "inchi": "InChI=1/C16H13N3O10S3.3Na/c17-10-7-9(30(21,22)23)5-8-6-13(32(27,28)29)15(16(20)14(8)10)19-18-11-3-1-2-4-12(11)31(24,25)26;;;/h1-7,20H,17H2,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(N)C=2C(C1)=CC(=C(N=NC=3C=CC=CC3S(=O)(=O)[O-])C2O)S(=O)(=O)[O-]"}, {"compound_id": 3202810, "pref_name": "6-(ACETYLOXY)-3,5,7,10,16-PENTAHYDROXYGRAYANOTOXAN-14-YL PROPANOATE (PIERISTOXIN F)", "inchikey": "LXIWLIRNRFFNMR-KHHGVDLBSA-N", "inchi": "InChI=1S/C25H40O9/c1-7-17(28)34-19-13-8-9-14-23(6,31)15-10-16(27)21(3,4)25(15,32)20(33-12(2)26)18(29)24(14,19)11-22(13,5)30/h13-16,18-20,27,29-32H,7-11H2,1-6H3/t13?,14?,15-,16?,18+,19?,20?,22+,23+,24?,25-/m0/s1", "smiles": "CCC(=O)O[C@@H]1C2CCC3C1(C[C@@]2(C)O)[C@@H]([C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)OC(=O)C)O"}, {"compound_id": 3222887, "pref_name": "ENNIATIN A1", "inchikey": "OWUREPXBPJFMOK-CIRFPNLUSA-N", "inchi": "InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1", "smiles": "CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C"}, {"compound_id": 3252265, "pref_name": "3-PHENYL-7-(1-METHYL-2-HYDROXYETHOXY)-4H-1-BENZOPYRAN-4-ONE", "inchikey": "MGBMXLMPUFBMPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O4/c1-12(10-19)22-14-7-8-15-17(9-14)21-11-16(18(15)20)13-5-3-2-4-6-13/h2-9,11-12,19H,10H2,1H3", "smiles": "CC(CO)Oc1ccc2c(c1)occ(c1ccccc1)c2=O"}, {"compound_id": 3245625, "pref_name": "CIS-3-CHLORODIHYDRO-5-PHENYLFURAN-2(3H)-ONE", "inchikey": "PPTAMHXAGMBIQQ-IUCAKERBSA-N", "inchi": "InChI=1/C10H9ClO2/c11-8-6-9(13-10(8)12)7-4-2-1-3-5-7/h1-5,8-9H,6H2", "smiles": "O=C1OC(C=2C=CC=CC2)CC1Cl"}, {"compound_id": 3236764, "pref_name": "3-CHLOROPROPYL THIOACETATE", "inchikey": "IOLUCUQNAZTKMN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9ClOS/c1-5(7)8-4-2-3-6/h2-4H2,1H3", "smiles": "O=C(SCCCCl)C"}, {"compound_id": 3432937, "pref_name": "1,3,5-TRIPHENYL-4,5-DIHYDRO-1H-PYRAZOLE ", "inchikey": "FGCZQOHSWGMVPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N2/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)23(22-20)19-14-8-3-9-15-19/h1-15,21H,16H2", "smiles": "C1C(N(N=C1c2ccccc2)c3ccccc3)c4ccccc4"}, {"compound_id": 3431068, "pref_name": "(S)-4-(6-(1-HYDROXY-3-METHYLBUTAN-2-YLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE", "inchikey": "CQZVJEKKNHOFNB-OAHLLOKOSA-N", "inchi": "InChI=1S/C18H19N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,11H2,1-2H3,(H,21,22)/t15-/m1/s1", "smiles": "CC(C)[C@@H](CO)Nc1ccc2ncc(c3ccc(cc3)C#N)n2n1"}, {"compound_id": 3217428, "pref_name": "FLUBENDIAMIDE", "inchikey": "ZGNITFSDLCMLGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)", "smiles": "Cc1cc(ccc1NC(=O)c1cccc(I)c1C(O)=NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3203528, "pref_name": "3-(1H-IMIDAZOL-1-YL)PROPANE-1,2-DIOL", "inchikey": "RHLDLEHHTWLRFG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10N2O2/c9-4-6(10)3-8-2-1-7-5-8/h1-2,5-6,9-10H,3-4H2", "smiles": "OCC(O)CN1C=NC=C1"}, {"compound_id": 3206865, "pref_name": "[SECO\u20104/5]MC\u2010LR", "inchikey": "ROJYIJPCSICOBH-GWRQVWKTSA-N", "inchi": "InChI=1S/C49H76N10O13/c1-26(2)23-37(45(65)58-40(48(70)71)30(6)42(62)55-35(46(66)67)17-14-22-53-49(51)52)57-43(63)31(7)54-44(64)32(8)59(9)39(60)21-20-36(47(68)69)56-41(61)29(5)34(50)19-18-27(3)24-28(4)38(72-10)25-33-15-12-11-13-16-33/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25,50H2,1-7,9-10H3,(H,54,64)(H,55,62)(H,56,61)(H,57,63)(H,58,65)(H,66,67)(H,68,69)(H,70,71)(H4,51,52,53)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1", "smiles": "O=C(O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](N)/C=C/C(/C)=C/[C@H](C)[C@@H](OC)Cc1ccccc1)C(=O)O)C(=O)O"}, {"compound_id": 3218300, "pref_name": "2-HYDROXY-2-PROPYLVALERONITRILE", "inchikey": "YYZBOCPIORDHRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO/c1-3-5-8(10,7-9)6-4-2/h10H,3-6H2,1-2H3", "smiles": "CCCC(O)(CCC)C#N"}, {"compound_id": 2321029, "pref_name": "DROLOXIFENE", "inchikey": "ZQZFYGIXNQKOAV-OCEACIFDSA-N", "inchi": "InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+", "smiles": "CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1"}, {"compound_id": 3453387, "pref_name": "1-(3,7-DIMETHYLOCT-6-ENYL)-1H-IMIDAZOLE", "inchikey": "KFJOCXYLQAGIBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N2/c1-12(2)5-4-6-13(3)7-9-15-10-8-14-11-15/h5,8,10-11,13H,4,6-7,9H2,1-3H3", "smiles": "CC(CCC=C(C)C)CCn1ccnc1"}, {"compound_id": 3227892, "pref_name": "(22\u0392)-22-[[(2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL]OXY]-3-OXOOLEAN-12-EN-28-OIC ACID (LANTADENE A)", "inchikey": "KCLIRHUTOPOHKJ-LSZVMECJSA-N", "inchi": "InChI=1S/C35H52O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-25,27H,12-20H2,1-9H3,(H,38,39)/b21-10-/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1", "smiles": "C/C=C(/C)C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C"}, {"compound_id": 3214710, "pref_name": "AMINES, TALLOW, 5+4 EO (R=CH3)", "inchikey": "GAFMUZXMHZDNOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41NO9/c1-20(2-6-23-10-14-27-16-12-25-8-4-21)3-7-24-11-15-28-18-19-29-17-13-26-9-5-22/h21-22H,2-19H2,1H3", "smiles": "OCCOCCOCCOCCN(C)CCOCCOCCOCCOCCO"}, {"compound_id": 3212392, "pref_name": "DISODIUM 5-(BENZOYLAMINO)-3-[[2-(4-CYCLOHEXYLPHENOXY)PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "CZQNYFSFABWDRS-UHFFFAOYSA-L", "inchi": "InChI=1/C35H31N3O9S2.2Na/c39-34-32-25(19-27(48(41,42)43)21-29(32)36-35(40)24-11-5-2-6-12-24)20-31(49(44,45)46)33(34)38-37-28-13-7-8-14-30(28)47-26-17-15-23(16-18-26)22-9-3-1-4-10-22;;/h2,5-8,11-22,39H,1,3-4,9-10H2,(H,36,40)(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC=CC3OC4=CC=C(C=C4)C5CCCCC5)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=CC=CC6"}, {"compound_id": 3226125, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 3 EO", "inchikey": "JRHWPTOUIKASEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25-20-22-27-23-21-26-19-17-24/h24H,2-23H2,1H3", "smiles": "OCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3205196, "pref_name": "DELSOLINE", "inchikey": "JVBLTQQBEQQLEV-RHDHAXOPSA-N", "inchi": "InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14?,15-,16+,17?,18+,19?,20+,21-,22+,23-,24+,25-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)O)COC"}, {"compound_id": 3259435, "pref_name": "3-(AMINOMETHYL)PYRIDINE", "inchikey": "HDOUGSFASVGDCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2", "smiles": "NCc1cccnc1"}, {"compound_id": 3460011, "pref_name": "(2Z,4Z)-8-METHYL-N-(2,6-DIMETHYLPHENYL)-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "IEKRDNMPMBGBDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4S/c1-12-7-8-17-15(9-12)10-16-11-21-24-20(25-19(16)22-17)23-18-13(2)5-4-6-14(18)3/h4-11H,1-3H3,(H,23,24)", "smiles": "Cc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4c(C)cccc4C"}, {"compound_id": 3224904, "pref_name": "1-(4-CHLORO-3-METHYLPHENYL)ETHAN-1-ONE", "inchikey": "XOIGZLJCLDWTQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3", "smiles": "CC1=C(C=CC(=C1)C(=O)C)Cl"}, {"compound_id": 3446572, "pref_name": "3-CHLORO-N-(3-CHLORO-2,4-DINITRO-6-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "JCSKTPQMDQWTBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-5(13(19,20)21)2-7(24(26)27)8(15)10(9)25(28)29/h1-3H,(H,22,23)", "smiles": "[O-][N+](=O)c1cc(c(Nc2ncc(cc2Cl)C(F)(F)F)c(c1Cl)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3440563, "pref_name": "15-DEACETYLCALONECTRIN", "inchikey": "WGONDYFVCGCNPQ-TYENPDHQSA-N", "inchi": "InChI=1S/C18H26O5/c1-11-4-7-17(9-19)14(8-11)23-15-13(22-12(2)20)5-6-16(17,3)18(15)10-21-18/h8,13-15,19H,4-7,9-10H2,1-3H3/t13-,14-,15-,16-,17-,18-/m1/s1", "smiles": "CC(=O)O[C@@H]1CC[C@]2(C)[C@@]3(CO)CCC(=C[C@H]3O[C@H]1[C@]24CO4)C"}, {"compound_id": 3228953, "pref_name": "ETHYL 2-CYANO-3-[4-[ETHYL[2-[[(PHENYLAMINO)CARBONYL]OXY]ETHYL]AMINO]-2-METHYLPHENYL]ACRYLATE", "inchikey": "ZADPHJPOPUEWIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O4/c1-4-27(13-14-31-24(29)26-21-9-7-6-8-10-21)22-12-11-19(18(3)15-22)16-20(17-25)23(28)30-5-2/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,26,29)/b20-16+", "smiles": "CCOC(=O)/C(=C/c1c(C)cc(cc1)N(CC)CCOC(=O)Nc1ccccc1)/C#N"}, {"compound_id": 3430238, "pref_name": "N-(4-BUTOXYPHENYL)-2-(2-(3-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "LUAWIYQAIIMLCO-LVWGJNHUSA-N", "inchi": "InChI=1S/C22H24FN3O2S/c1-3-4-12-28-20-10-8-17(9-11-20)24-21(27)14-19-15-29-22(26(19)2)25-18-7-5-6-16(23)13-18/h5-11,13,15H,3-4,12,14H2,1-2H3,(H,24,27)/b25-22-", "smiles": "CCCCOc1ccc(NC(=O)CC2=CS\\C(=N/c3cccc(F)c3)\\N2C)cc1"}, {"compound_id": 3242818, "pref_name": "1,3-DIIMINOBENZ(F)ISOINDOLINE", "inchikey": "JAWNWEKHDFBPSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11/h1-6H,(H3,13,14,15)", "smiles": "N=C1NC(=N)C2=C1C=C1C=CC=CC1=C2"}, {"compound_id": 3215562, "pref_name": "1,2-OCTANEDISULFONIC ACID", "inchikey": "QZQALQWPHXLKSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O6S2/c1-2-3-4-5-6-8(16(12,13)14)7-15(9,10)11/h8H,2-7H2,1H3,(H,9,10,11)(H,12,13,14)", "smiles": "CCCCCCC(CS(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3458817, "pref_name": "(E)-N'-(2-CHLOROBENZYLIDENE)-2-HYDROXY-4-METHYLBENZOHYDRAZIDE", "inchikey": "YZDJXFLWOFFTJZ-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H13ClN2O2/c1-10-6-7-12(14(19)8-10)15(20)18-17-9-11-4-2-3-5-13(11)16/h2-9,19H,1H3,(H,18,20)/b17-9+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2ccccc2Cl)c(O)c1"}, {"compound_id": 3200689, "pref_name": "URIDINE 2',3',5'-TRIBENZOATE", "inchikey": "MPYUTOYNCCRZAC-VNSJUHMKSA-N", "inchi": "InChI=1/C30H24N2O9/c33-23-16-17-32(30(37)31-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H,31,33,37)", "smiles": "O=C(OCC1OC(N2C=CC(=O)NC2=O)C(OC(=O)C=3C=CC=CC3)C1OC(=O)C=4C=CC=CC4)C=5C=CC=CC5"}, {"compound_id": 3229194, "pref_name": "LYXOSE", "inchikey": "PYMYPHUHKUWMLA-UOWFLXDJSA-N", "inchi": "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1", "smiles": "OC[C@@H](O)[C@H](O)[C@H](O)C=O"}, {"compound_id": 3204791, "pref_name": "DISODIUM 5-[[4-[ETHYL[(3-SULPHONATOPHENYL)METHYL]AMINO]PHENYL]AZO]-8-(PHENYLAZO)NAPHTHALENE-2-SULPHONATE", "inchikey": "ASQBMQDCZKNNKW-UHFFFAOYSA-L", "inchi": "InChI=1/C31H27N5O6S2.2Na/c1-2-36(21-22-7-6-10-26(19-22)43(37,38)39)25-13-11-24(12-14-25)33-34-30-17-18-31(35-32-23-8-4-3-5-9-23)29-20-27(44(40,41)42)15-16-28(29)30;;/h3-20H,2,21H2,1H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)CN(C2=CC=C(N=NC3=CC=C(N=NC=4C=CC=CC4)C=5C=C(C=CC35)S(=O)(=O)[O-])C=C2)CC"}, {"compound_id": 3444320, "pref_name": "(1S,4AS,10AS)-7-ISOPROPYL-1,4A-DIMETHYL-1-O-TOLYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHRENE", "inchikey": "OTGUZHAZDVOVHZ-JIMJEQGWSA-N", "inchi": "InChI=1S/C26H34/c1-18(2)20-11-13-23-21(17-20)12-14-24-25(4,15-8-16-26(23,24)5)22-10-7-6-9-19(22)3/h6-7,9-11,13,17-18,24H,8,12,14-16H2,1-5H3/t24-,25+,26+/m0/s1", "smiles": "CC(C)c1ccc2c(CC[C@H]3[C@](C)(CCC[C@]23C)c4ccccc4C)c1"}, {"compound_id": 3248872, "pref_name": "[1-(4'-BROMO[1,1'-BIPHENYL]-4-YL)-2-PHENYLETHYL]MALONIC ACID", "inchikey": "KLBROPDJXHQYCC-UHFFFAOYSA-N", "inchi": "InChI=1/C23H19BrO4/c24-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20(21(22(25)26)23(27)28)14-15-4-2-1-3-5-15/h1-13,20-21H,14H2,(H,25,26)(H,27,28)", "smiles": "O=C(O)C(C(=O)O)C(C1=CC=C(C=C1)C=2C=CC(Br)=CC2)CC=3C=CC=CC3"}, {"compound_id": 3246300, "pref_name": "TURANOSE", "inchikey": "SEWFWJUQVJHATO-UGDNZRGBSA-N", "inchi": "InChI=1/C12H22O11/c13-1-5-7(17)8(18)9(19)11(22-5)23-10-6(16)4(15)2-21-12(10,20)3-14/h4-11,13-20H,1-3H2", "smiles": "OCC1OC(OC2C(O)C(O)COC2(O)CO)C(O)C(O)C1O"}, {"compound_id": 3212641, "pref_name": "SACCHARIN N-(2-ACETIC ACID ETHYL ESTER)", "inchikey": "YKCQHUPTHHPHGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO5S/c1-2-17-10(13)7-12-11(14)8-5-3-4-6-9(8)18(12,15)16/h3-6H,2,7H2,1H3", "smiles": "CCOC(=O)CN1C(=O)c2ccccc2S1(=O)=O"}, {"compound_id": 3436140, "pref_name": "1-(2,4-DIFLUOROPHENYL)-3-(4-FLUOROPHENYL)PROPANE-1,3-DIONE", "inchikey": "WOQAAKIVYXJPKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F3O2/c16-10-3-1-9(2-4-10)14(19)8-15(20)12-6-5-11(17)7-13(12)18/h1-7H,8H2", "smiles": "Fc1ccc(cc1)C(=O)CC(=O)c2ccc(F)cc2F"}, {"compound_id": 3438457, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL PROPIONATE", "inchikey": "PELLUIPPBKHUAB-GRYCIOLGSA-N", "inchi": "InChI=1S/C13H24O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1", "smiles": "CCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C"}, {"compound_id": 3241908, "pref_name": "NITRILOTRIACETAT ", "inchikey": "MGFYIUFZLHCRTH-UHFFFAOYSA-K", "inchi": "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3", "smiles": "C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]"}, {"compound_id": 3449875, "pref_name": "4-METHYL-N-PROPYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "VUMRRVXAAWCMQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11Cl3N4/c1-3-4-12-7-14-5(2)13-6(15-7)8(9,10)11/h3-4H2,1-2H3,(H,12,13,14,15)", "smiles": "CCCNc1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3255853, "pref_name": "DIISOPROPYLPHENYLPHOSPHATE", "inchikey": "SFFTXLYPBWITRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19O4P/c1-8(2)10-6-5-7-11(12(10)9(3)4)16-17(13,14)15/h5-9H,1-4H3,(H2,13,14,15)", "smiles": "CC(C)c1cccc(O[P](O)(O)=O)c1C(C)C"}, {"compound_id": 3452254, "pref_name": "1-(2-((6,8-DIFLUOROQUINOLIN-4-YL)AMINO)ETHYL)-3-(2-(TRIFLUOROMETHYL)PHENYL)UREA", "inchikey": "ZYLYEUJWPGQQLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F5N4O/c20-11-9-12-15(5-6-26-17(12)14(21)10-11)25-7-8-27-18(29)28-16-4-2-1-3-13(16)19(22,23)24/h1-6,9-10H,7-8H2,(H,25,26)(H2,27,28,29)", "smiles": "Fc1cc(F)c2nccc(NCCNC(=O)Nc3ccccc3C(F)(F)F)c2c1"}, {"compound_id": 3253671, "pref_name": "SODIUM 4-[(2-BROMO-1-OXOALLYL)AMINO]-2-[[5-CARBAMOYL-1-ETHYL-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-3-PYRIDYL]AZO]BENZENESULPHONATE", "inchikey": "VPKPYBGCJVNQID-UHFFFAOYSA-M", "inchi": "InChI=1/C18H18BrN5O7S.Na/c1-4-24-17(27)13(15(20)25)8(2)14(18(24)28)23-22-11-7-10(21-16(26)9(3)19)5-6-12(11)32(29,30)31;/h5-7,28H,3-4H2,1-2H3,(H2,20,25)(H,21,26)(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=C(N)C=1C(=O)N(C(O)=C(N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC(=O)C(Br)=C)C1C)CC"}, {"compound_id": 3257182, "pref_name": "4,6-BIS(2,3-EPOXYPROPOXY)-2-ETHOXY-1,3,5-TRIAZINE", "inchikey": "MABUNFPSJVOXHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15N3O5/c1-2-15-9-12-10(18-5-7-3-16-7)14-11(13-9)19-6-8-4-17-8/h7-8H,2-6H2,1H3", "smiles": "N=1C(=NC(=NC1OCC2OC2)OCC3OC3)OCC"}, {"compound_id": 3215642, "pref_name": "BENZENAMINE, N,N-DIMETHYL-4-NITRO-", "inchikey": "QJAIOCKFIORVFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3", "smiles": "CN(C)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3215293, "pref_name": "HEXADECYL PROPIONATE", "inchikey": "RSRQBSGZMPVCOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)4-2/h3-18H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CC"}, {"compound_id": 2128274, "pref_name": "SQUARIC ACID DIBUTYL ESTER", "inchikey": "XBRWELTXMQSEIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCOc1c(OCCCC)c(=O)c1=O"}, {"compound_id": 3198819, "pref_name": "2-CYANO-N-((PROPYLAMINO)CARBONYL)ACETAMIDE", "inchikey": "IPYUASJGSWVYAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O2/c1-2-5-9-7(12)10-6(11)3-4-8/h2-3,5H2,1H3,(H2,9,10,11,12)", "smiles": "CCCNC(=O)NC(=O)CC#N"}, {"compound_id": 3196084, "pref_name": "THIOURACIL", "inchikey": "ZEMGGZBWXRYJHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)", "smiles": "O=c1cc[nH]c(=S)[nH]1"}, {"compound_id": 3439524, "pref_name": "2-(5-(2,4-DICHLOROPHENYL)-1H-1,2,4-TRIAZOL-3-YLTHIO)-N,N-DIMETHYLETHANAMINE", "inchikey": "ZMZXLKMRZQONEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14Cl2N4S/c1-18(2)5-6-19-12-15-11(16-17-12)9-4-3-8(13)7-10(9)14/h3-4,7H,5-6H2,1-2H3,(H,15,16,17)", "smiles": "CN(C)CCSc1n[nH]c(n1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3453745, "pref_name": "ETHYL 1-{6-CHLORO-5-[4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL]BENZOTHIAZOL-2-YLTHIO}PROPANOATE", "inchikey": "OHACCMNOCKGYOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClF2N4O3S2/c1-4-26-13(24)7(2)27-15-20-10-6-11(9(17)5-12(10)28-15)23-16(25)22(14(18)19)8(3)21-23/h5-7,14H,4H2,1-3H3", "smiles": "CCOC(=O)C(C)Sc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(Cl)cc2s1"}, {"compound_id": 3209501, "pref_name": "8-HYDROXY-2'-DEOXYGUANOSINE", "inchikey": "HCAJQHYUCKICQH-VPENINKCSA-N", "inchi": "InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1", "smiles": "Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1"}, {"compound_id": 3250397, "pref_name": "(R)-3,4-METHYLENEDIOXYMETHAMPHETAMINE", "inchikey": "SHXWCVYOXRDMCX-MRVPVSSYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/t8-/m1/s1", "smiles": "C[C@H](Cc1ccc2c(c1)OCO2)NC"}, {"compound_id": 3243714, "pref_name": "1-ISOPROPYLPIPERIDIN-4-OL", "inchikey": "UZRXHHMTKCJKTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c1-7(2)9-5-3-8(10)4-6-9/h7-8,10H,3-6H2,1-2H3", "smiles": "CC(C)N1CCC(O)CC1"}, {"compound_id": 3208123, "pref_name": "AGAROSE", "inchikey": "MJQHZNBUODTQTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1", "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3CO[C@H]2[C@H](O)[C@@H](O3)O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H]6CO[C@H]5[C@H](O)[C@H](O)O6)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3456995, "pref_name": "O,O'-DIMETHYL ALPHA-(4-TRIFLUOROMETHYLPHENOXYACETOXY)-ALPHA-(THIEN-2-YL)METHYLPHOSPHONATE", "inchikey": "SORRHFVAGCRBGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16F3O6PS/c1-22-26(21,23-2)15(13-4-3-9-27-13)25-14(20)10-24-12-7-5-11(6-8-12)16(17,18)19/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(cc1)C(F)(F)F)c2cccs2"}, {"compound_id": 3442842, "pref_name": "(E)-N'-BENZYLIDENE-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "KJWVDJRBRPSZPA-FYJGNVAPSA-N", "inchi": "InChI=1S/C20H16N6OS/c27-19(22-21-13-15-7-2-1-3-8-15)14-28-20-23-24-25-26(20)18-12-6-10-16-9-4-5-11-17(16)18/h1-13H,14H2,(H,22,27)/b21-13+", "smiles": "O=C(CSc1nnnn1c2cccc3ccccc23)N\\N=C\\c4ccccc4"}, {"compound_id": 3261579, "pref_name": "1,8-NAPHTHALENEDIAMINE", "inchikey": "YFOOEYJGMMJJLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2", "smiles": "Nc1cccc2cccc(N)c12"}, {"compound_id": 3228421, "pref_name": "BENZYL L-PROLINATE HYDROCHLORIDE", "inchikey": "NEDMOHHWRPHBAL-MERQFXBCSA-N", "inchi": "InChI=1/C12H15NO2.ClH/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;/h1-3,5-6,11,13H,4,7-9H2;1H", "smiles": "Cl.O=C(OCC=1C=CC=CC1)C2NCCC2"}, {"compound_id": 3211689, "pref_name": "BW 58 271", "inchikey": "HPZHFGBKCGWNGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4/c1-10-17-13-12(7-8-15-13)14(18-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,15,16,17,18)", "smiles": "Cc1nc(NCc2ccccc2)c3cc[nH]c3n1"}, {"compound_id": 3446517, "pref_name": "PENTANE-1,5-DIBUTANOATE", "inchikey": "BRNLUFIKYOQVPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-3-8-12(14)16-10-6-5-7-11-17-13(15)9-4-2/h3-11H2,1-2H3", "smiles": "CCCC(=O)OCCCCCOC(=O)CCC"}, {"compound_id": 3427335, "pref_name": "7-(3-AMINO-PYRROLIDIN-1-YL)-1-CYCLOPROPYL-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "JMTRETSMUZMYSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O3/c18-10-5-6-19(8-10)12-3-4-13-15(7-12)20(11-1-2-11)9-14(16(13)21)17(22)23/h3-4,7,9-11H,1-2,5-6,8,18H2,(H,22,23)", "smiles": "NC1CCN(C1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O"}, {"compound_id": 2123271, "pref_name": "CALCIFEDIOL", "inchikey": "WRLFSJXJGJBFJQ-WPUCQFJDSA-N", "inchi": "InChI=1S/C27H44O2.H2O/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29;/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1", "smiles": "C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12.O"}, {"compound_id": 3247236, "pref_name": "2-AMINO-5,6-DICHLOROBENZOTHIAZOLE", "inchikey": "GHKHTBMTSUEBJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2N2S/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,(H2,10,11)", "smiles": "Clc1cc2[nH]c(=N)sc2cc1Cl"}, {"compound_id": 3197631, "pref_name": "3,6,9,12,15,18,21-HEPTAOXATRICOSAN-1-OL", "inchikey": "PJWQOENWHPEPKI-UHFFFAOYSA-N", "smiles": "CCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3197185, "pref_name": "2,2'-(ETHYLENEBIS(OXY))BIS(2-METHYLPROPANE)", "inchikey": "KWGJJEBPCVMBIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c1-9(2,3)11-7-8-12-10(4,5)6/h7-8H2,1-6H3", "smiles": "CC(C)(C)OCCOC(C)(C)C"}, {"compound_id": 3454330, "pref_name": "2-CHLORO-N-(2,3-DIHYDRO-1H-INDEN-4-YL)NICOTINAMIDE", "inchikey": "QVALPYUMLFFXNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2O/c16-14-12(7-3-9-17-14)15(19)18-13-8-2-5-10-4-1-6-11(10)13/h2-3,5,7-9H,1,4,6H2,(H,18,19)", "smiles": "Clc1ncccc1C(=O)Nc2cccc3CCCc23"}, {"compound_id": 3249815, "pref_name": "INOSINYLYL-(3'<U+2192>5')-INOSINE", "inchikey": "YMHBNJSSNDWETP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23N8O12P/c29-1-7-14(13(32)20(38-7)28-6-26-10-16(28)22-4-24-18(10)34)40-41(35,36)37-2-8-11(30)12(31)19(39-8)27-5-25-9-15(27)21-3-23-17(9)33/h3-8,11-14,19-20,29-32H,1-2H2,(H,35,36)(H,21,23,33)(H,22,24,34)", "smiles": "O=P(O)(OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O)OC4C(O)C(OC4CO)N5C=NC=6C(O)=NC=NC65"}, {"compound_id": 3442587, "pref_name": "5-BENZYL-7-(4-CHLORO-PHENYL)-4,4-DIOXO-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "XDOZAJPLZAOHNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN2O3S2/c19-14-6-8-15(9-7-14)21-16-11-25-12-17(16)26(23,24)20(18(21)22)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2", "smiles": "Clc1ccc(cc1)N2C(=O)N(Cc3ccccc3)S(=O)(=O)c4cscc24"}, {"compound_id": 3233164, "pref_name": "ETHANONE, 1-(3-BUTYL-4-METHYLPHENYL)-", "inchikey": "POZXPCYPGRBKIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-4-5-6-12-9-13(11(3)14)8-7-10(12)2/h7-9H,4-6H2,1-3H3", "smiles": "CCCCc1cc(ccc1C)C(C)=O"}, {"compound_id": 3218968, "pref_name": "4,4-DIMETHYLCYCLOPENTENE", "inchikey": "LKXAUCPURVBMRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12/c1-7(2)5-3-4-6-7/h3-4H,5-6H2,1-2H3", "smiles": "CC1(C)CC=CC1"}, {"compound_id": 3452162, "pref_name": "4-{4-[2-AMINO-6-(4-CHLORO-PHENYL)-PYRIMIDIN-4-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "TXGPRIVKWZOCSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17ClN4O2/c26-17-9-5-15(6-10-17)20-13-21(30-25(27)29-20)16-7-11-18(12-8-16)28-22-14-24(31)32-23-4-2-1-3-19(22)23/h1-14,28H,(H2,27,29,30)", "smiles": "Nc1nc(cc(n1)c2ccc(NC3=CC(=O)Oc4ccccc34)cc2)c5ccc(Cl)cc5"}, {"compound_id": 3448182, "pref_name": "4-CHLORO-N-(4-FLUOROBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "ZFUMIANPFHPQRW-RUDMXATFSA-N", "inchi": "InChI=1S/C16H21ClFNO/c1-12(2)10-19(16(20)9-4-13(3)17)11-14-5-7-15(18)8-6-14/h4-9,12-13H,10-11H2,1-3H3/b9-4+", "smiles": "CC(C)CN(Cc1ccc(F)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 2130237, "pref_name": "LY377604", "inchikey": "RBSGUQYXRDKPAE-QFIPXVFZSA-N", "inchi": "InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1", "smiles": "CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12"}, {"compound_id": 3233351, "pref_name": "2-(2(OR4)-ISODODECYLPHENOXY)ETHYL DIHYDROGEN PHOSPHATE", "inchikey": "NUSRVLPSWNCQMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35O5P/c1-18(2)10-8-6-4-3-5-7-9-11-19-12-14-20(15-13-19)24-16-17-25-26(21,22)23/h12-15,18H,3-11,16-17H2,1-2H3,(H2,21,22,23)", "smiles": "CC(C)CCCCCCCCCC1=CC=C(OCCOP(O)(O)=O)C=C1"}, {"compound_id": 3458359, "pref_name": "4-[3,6-BIS(4-CHLOROPHENYL)-4-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "OTSMHNWZEDQJHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H15Cl2F3N4O2S/c26-16-5-1-14(2-6-16)21-13-20(25(28,29)30)22-23(15-3-7-17(27)8-4-15)33-34(24(22)32-21)18-9-11-19(12-10-18)37(31,35)36/h1-13H,(H2,31,35,36)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccc(Cl)cc3)c4c(cc(nc24)c5ccc(Cl)cc5)C(F)(F)F"}, {"compound_id": 3442572, "pref_name": "(4S,5R,6R)-5-ACETAMIDO-4-(2-(5-(DIMETHYLAMINO)NAPHTHALENE-1-SULFONAMIDO)ACETOXY)-2-(7-(NAPHTHALEN-1-YLMETHYLAMINO)-7-OXOHEPTYLOXY)-6-((1R,2R)-1,2,3-TRIHYDROXYPROPYL)TETRAHYDRO-2H-PYRAN-2-CARBOXYLATE", "inchikey": "PFQKQKQLAGIISY-SVZLFMHZSA-N", "inchi": "InChI=1S/C43H54N4O13S/c1-27(49)46-39-35(59-38(52)25-45-61(56,57)36-20-12-17-31-32(36)18-11-19-33(31)47(2)3)23-43(42(54)55,60-41(39)40(53)34(50)26-48)58-22-9-5-4-6-21-37(51)44-24-29-15-10-14-28-13-7-8-16-30(28)29/h7-8,10-20,34-35,39-41,45,48,50,53H,4-6,9,21-26H2,1-3H3,(H,44,51)(H,46,49)(H,54,55)/t34-,35+,39-,40-,41-,43?/m1/s1", "smiles": "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCC(=O)O[C@H]3CC(OCCCCCCC(=O)NCc4cccc5ccccc45)(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]3NC(=O)C)C(=O)O"}, {"compound_id": 3259437, "pref_name": "1,2,3,4,4A,7,8,8A-OCTAHYDRO-2,4A,5,8A-TETRAMETHYL-1-NAPHTHOL", "inchikey": "VCSSFFKXSFZXOA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-10-7-9-13(3)11(2)6-5-8-14(13,4)12(10)15/h6,10,12,15H,5,7-9H2,1-4H3", "smiles": "OC1C(C)CCC2(C(=CCCC12C)C)C"}, {"compound_id": 3256656, "pref_name": "4,4'-OXYBISBUTAN-2-OL", "inchikey": "AFSYRVDDZGJTIL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3", "smiles": "CC(O)CCOCCC(C)O"}, {"compound_id": 3242416, "pref_name": "11-CHLOROPERFLUORO-3-OXAUNDECANESULFONYL FLUORIDE", "inchikey": "UQBUBNOZWZCKIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10ClF21O3S/c11-7(24,25)5(20,21)3(16,17)1(12,13)2(14,15)4(18,19)6(22,23)8(26,27)35-9(28,29)10(30,31)36(32,33)34", "smiles": "FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(F)(=O)=O"}, {"compound_id": 3446122, "pref_name": "4-(7-OXO-3,4-DIPHENYL-6,7-DIHYDRO-PYRAZOLO[3,4-D]PYRIDAZIN-2-YL)-BENZOIC ACID", "inchikey": "OLENAZCQQGXHEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H20N4O5/c36-29-27-25(26(19-7-3-1-4-8-19)32-35(29)24-17-13-22(14-18-24)31(39)40)28(20-9-5-2-6-10-20)34(33-27)23-15-11-21(12-16-23)30(37)38/h1-18H,(H,37,38)(H,39,40)", "smiles": "OC(=O)c1ccc(cc1)N2N=C(c3ccccc3)c4c(nn(c5ccc(cc5)C(=O)O)c4c6ccccc6)C2=O"}, {"compound_id": 3193971, "pref_name": "METHYL O-ACETYL-5-IODOSALICYLATE", "inchikey": "HRVZFEACPOXONC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9IO4/c1-6(12)15-7-3-4-9(11)8(5-7)10(13)14-2/h3-5H,1-2H3", "smiles": "COC(=O)c1c(I)ccc(OC(=O)C)c1"}, {"compound_id": 3429827, "pref_name": "8-CHLORO-5-METHOXY-6-METHYLNAPHTHALENE-1,4-DIONE ", "inchikey": "HETCGHXUBHKRSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO3/c1-6-5-7(13)10-8(14)3-4-9(15)11(10)12(6)16-2/h3-5H,1-2H3", "smiles": "COc1c(C)cc(Cl)c2C(=O)C=CC(=O)c12"}, {"compound_id": 3234409, "pref_name": "PRECHRYSOPHANOL O-GLUCURONIDE", "inchikey": "ZRZIXMBLBGOIRG-OMJXQOQOSA-N", "inchi": "InChI=1S/C21H24O9/c1-8-4-10-6-9-2-3-11(22)7-12(9)15(23)14(10)13(5-8)29-21-18(26)16(24)17(25)19(30-21)20(27)28/h4-6,11,16-19,21-26H,2-3,7H2,1H3,(H,27,28)/t11-,16+,17+,18-,19+,21-/m1/s1", "smiles": "Cc1cc2cc3CC[C@H](Cc3c(c2c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O"}, {"compound_id": 3250671, "pref_name": "2-(3,3-DIMETHYLTRIAZEN-1-YL)BENZOIC ACID", "inchikey": "IUQFGMCLWBGIIA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11N3O2/c1-12(2)11-10-8-6-4-3-5-7(8)9(13)14/h3-6H,1-2H3,(H,13,14)", "smiles": "O=C(O)C=1C=CC=CC1N=NN(C)C"}, {"compound_id": 3449504, "pref_name": "4-(2,4-DICHLOROPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "LATGYPXZGGDQMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2F2NO/c16-8-4-5-9(10(17)6-8)13-7-21-15(20-13)14-11(18)2-1-3-12(14)19/h1-6,13H,7H2", "smiles": "Fc1cccc(F)c1C2=NC(CO2)c3ccc(Cl)cc3Cl"}, {"compound_id": 3258933, "pref_name": "[2-CHLORO-4-(2,4-DICHLOROPHENYL)PHENYL] HYDROGEN SULFATE", "inchikey": "QAPKFUYZESKCHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3O4S/c13-8-2-3-9(10(14)6-8)7-1-4-12(11(15)5-7)19-20(16,17)18/h1-6H,(H,16,17,18)", "smiles": "c1cc(c(cc1c1ccc(cc1Cl)Cl)Cl)OS(=O)(=O)O"}, {"compound_id": 3453832, "pref_name": "N-(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YLCARBAMOYL)-3-((2-FLUOROETHOXY)METHYL)ISOTHIAZOLE-4-SULFONAMIDE", "inchikey": "DDBVUGQYNLZMAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15FN6O6S2/c1-23-11-15-9(16-12(17-11)24-2)14-10(20)19-27(21,22)8-6-26-18-7(8)5-25-4-3-13/h6H,3-5H2,1-2H3,(H2,14,15,16,17,19,20)", "smiles": "COc1nc(NC(=O)NS(=O)(=O)c2csnc2COCCF)nc(OC)n1"}, {"compound_id": 3247841, "pref_name": "6-BROMO-2H-1,2,4-BENZOTHIADIAZINE-7-SULPHONAMIDE 1,1-DIOXIDE", "inchikey": "CAAKQRQFOMKFGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)", "smiles": "NS(=O)(=O)c1c(Br)cc2NC=NS(=O)(=O)c2c1"}, {"compound_id": 3216306, "pref_name": "1-PROPANETHIOL, 2,3-BIS[(2-MERCAPTOETHYL)THIO]-", "inchikey": "CEUQYYYUSUCFKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2", "smiles": "SCCSCC(CS)SCCS"}, {"compound_id": 3199523, "pref_name": "PHENYL THIOXOCHLOROFORMATE", "inchikey": "KOSYAAIZOGNATQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClOS/c8-7(10)9-6-4-2-1-3-5-6/h1-5H", "smiles": "ClC(=S)Oc1ccccc1"}, {"compound_id": 3457124, "pref_name": "N-[4-(4-METHYLSULFONYLPHENOXY)BENZYL]-4-CHLORO-3-ETHYL-1-METHYLPYRAZOLE-5-CARBOXAMIDE", "inchikey": "OWFACZOZBHIADU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O4S/c1-4-18-19(22)20(25(2)24-18)21(26)23-13-14-5-7-15(8-6-14)29-16-9-11-17(12-10-16)30(3,27)28/h5-12H,4,13H2,1-3H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(cc3)S(=O)(=O)C)cc2)c1Cl"}, {"compound_id": 3260431, "pref_name": "MONOETHYLGLYCINEXYLIDIDE", "inchikey": "WRMRXPASUROZGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)", "smiles": "CCNCC(=O)Nc1c(C)cccc1C"}, {"compound_id": 3195069, "pref_name": "METHYL 2-CHLOROBENZOATE", "inchikey": "JAVRNIFMYIJXIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3", "smiles": "COC(=O)c1c(Cl)cccc1"}, {"compound_id": 3251117, "pref_name": "PENTANOIC ACID, 5,5'-DIOXYBIS[5-OXO-", "inchikey": "AZCJWTGZSWIVHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O8/c11-7(12)3-1-5-9(15)17-18-10(16)6-2-4-8(13)14/h1-6H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)CCCC(=O)OOC(=O)CCCC(O)=O"}, {"compound_id": 3452115, "pref_name": "4-(1H-IMIDAZOL-1-YL)PHENYL 1-BENZYL-3-(4-METHYLPHENYL)-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "WZVOQZQTEVCIJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22N4O2/c1-20-7-9-22(10-8-20)25-17-26(31(29-25)18-21-5-3-2-4-6-21)27(32)33-24-13-11-23(12-14-24)30-16-15-28-19-30/h2-17,19H,18H2,1H3", "smiles": "Cc1ccc(cc1)c2cc(C(=O)Oc3ccc(cc3)n4ccnc4)n(Cc5ccccc5)n2"}, {"compound_id": 3452554, "pref_name": "1-(4-OXO-4H-1-BENZOPYRAN-3-YL)-1,1-BIS(4-HYDROXY-1-BENZOPYRAN-2-ONE-3-YL)METHANE", "inchikey": "YIEQGZHYLKMVQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16O8/c29-24-14-7-1-4-10-18(14)34-13-17(24)21(22-25(30)15-8-2-5-11-19(15)35-27(22)32)23-26(31)16-9-3-6-12-20(16)36-28(23)33/h1-13,21,30-31H", "smiles": "OC1=C(C(C2=COc3ccccc3C2=O)C4=C(O)c5ccccc5OC4=O)C(=O)Oc6ccccc16"}, {"compound_id": 3254099, "pref_name": "N-(4-AMINOPHENYL)-N-ETHYLBENZAMIDE", "inchikey": "AODKHJGVTCIHMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O/c1-2-17(14-10-8-13(16)9-11-14)15(18)12-6-4-3-5-7-12/h3-11H,2,16H2,1H3", "smiles": "CCN(C(=O)c1ccccc1)c1ccc(N)cc1"}, {"compound_id": 3228627, "pref_name": "EDIFAS B", "inchikey": "GZCGUPFRVQAUEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O6.C2H4O2.Na/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);", "smiles": "[Na].CC(O)=O.OCC(O)C(O)C(O)C(O)C=O"}, {"compound_id": 3214639, "pref_name": "N-{2-[(4-METHOXYBENZYL)(PYRIDIN-2-YL)AMINO]ETHYL}-N-METHYLFORMAMIDE", "inchikey": "AGBYYCMLOLWSPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O2/c1-19(14-21)11-12-20(17-5-3-4-10-18-17)13-15-6-8-16(22-2)9-7-15/h3-10,14H,11-13H2,1-2H3", "smiles": "COc1ccc(CN(CCN(C)C=O)c2ccccn2)cc1"}, {"compound_id": 3431090, "pref_name": "3-NITRO-9H-PYRIDO[3,4-B]INDOLE", "inchikey": "XQNOYQREYCKAIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7N3O2/c15-14(16)11-5-8-7-3-1-2-4-9(7)13-10(8)6-12-11/h1-6,13H", "smiles": "[O-][N+](=O)c1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3460238, "pref_name": "2-BUTYL-1-[[(1H-TETRAZOLE-5-YL)BIPHENYL-4-YL]METHYL)]-N,N-DIMETHYL-1H-BENZIMIDAZOL-5-AMINE", "inchikey": "CPIJYERRILLKMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N7/c1-4-5-10-26-28-24-17-21(33(2)3)15-16-25(24)34(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27-29-31-32-30-27/h6-9,11-17H,4-5,10,18H2,1-3H3,(H,29,30,31,32)", "smiles": "CCCCc1nc2cc(ccc2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5)N(C)C"}, {"compound_id": 2322066, "pref_name": "AZD-7624", "inchikey": "MXNGYQJJYRVGGJ-QFIPXVFZSA-N", "inchi": "InChI=1S/C25H22N2O/c1-2-22(18-11-5-3-6-12-18)27-25(28)21-17-24(19-13-7-4-8-14-19)26-23-16-10-9-15-20(21)23/h3-17,22H,2H2,1H3,(H,27,28)/t22-/m0/s1", "smiles": "CC[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1"}, {"compound_id": 3436192, "pref_name": "8-((1H-IMIDAZOL-1-YL)METHYL)-6-CHLORO-2-(2-CHLOROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "YRDNXOPUPRDHGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl2N2O2/c20-13-7-12(10-23-6-5-22-11-23)19-15(8-13)17(24)9-18(25-19)14-3-1-2-4-16(14)21/h1-9,11H,10H2", "smiles": "Clc1cc(Cn2ccnc2)c3OC(=CC(=O)c3c1)c4ccccc4Cl"}, {"compound_id": 3254283, "pref_name": "METHYL 4-[[(3-AMINO-4-TOLYL)SULPHONYL]OXY]BENZOATE", "inchikey": "DFKGWPYAFFASDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO5S/c1-10-3-8-13(9-14(10)16)22(18,19)21-12-6-4-11(5-7-12)15(17)20-2/h3-9H,16H2,1-2H3", "smiles": "COC(=O)c1ccc(O[S](=O)(=O)c2ccc(C)c(N)c2)cc1"}, {"compound_id": 3205945, "pref_name": "ACETALDEHYDE DIMETHYLHYDRAZONE", "inchikey": "FDWQPDLACZBQBC-PLNGDYQASA-N", "inchi": "InChI=1/C4H10N2/c1-4-5-6(2)3/h4H,1-3H3", "smiles": "N(=CC)N(C)C"}, {"compound_id": 3437913, "pref_name": "N-(4-PHENOXYPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "BSIDDQFFIIYKEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O2S/c23-19(15-7-3-1-4-8-15)22-20(25)21-16-11-13-18(14-12-16)24-17-9-5-2-6-10-17/h1-14H,(H2,21,22,23,25)", "smiles": "O=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c3ccccc3"}, {"compound_id": 3232583, "pref_name": "17,20-DIHYDROXYPREGN-4-ENE-3,11,20-TRIONE 20-(3-CYCLOPENTYLPROPIONATE)", "inchikey": "KAVWQJRROZYAMX-JFXYQNGBSA-N", "inchi": "InChI=1S/C29H42O6/c1-26-14-12-20(30)16-19(26)9-10-21-22-13-15-29(34,27(22,2)17-23(31)25(21)26)28(3,33)35-24(32)11-8-18-6-4-5-7-18/h16,18,21-22,25,33-34H,4-15,17H2,1-3H3/t21-,22-,25+,26-,27-,28?,29+/m0/s1", "smiles": "CC(O)(OC(=O)CCC1CCCC1)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@]23C"}, {"compound_id": 3207064, "pref_name": "BENZYL DIBROMOACETATE", "inchikey": "QYFPTUAHIPBRJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Br2O2/c10-8(11)9(12)13-6-7-4-2-1-3-5-7/h1-5,8H,6H2", "smiles": "BrC(Br)C(=O)OCc1ccccc1"}, {"compound_id": 3260097, "pref_name": "CALCIUM DIBENZOATE", "inchikey": "NSQPPSOSXWOZNH-UHFFFAOYSA-L", "inchi": "InChI=1/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2", "smiles": "[Ca+2].[O-]C(=O)c1ccccc1.[O-]C(=O)c2ccccc2"}, {"compound_id": 3252880, "pref_name": "ETHYL 2-DIMETHYLAMINOBENZOATE", "inchikey": "ORBFAMHUKZLWSD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO2/c1-4-14-11(13)9-7-5-6-8-10(9)12(2)3/h5-8H,4H2,1-3H3", "smiles": "O=C(OCC)C=1C=CC=CC1N(C)C"}, {"compound_id": 3237578, "pref_name": "2-AMINO-4,5,6,7-TETRAHYDROBENZO(B)THIOPHENE-3-CARBONITRILE", "inchikey": "ADHVMGAFAKSNOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2", "smiles": "Nc1c(C#N)c2c(CCCC2)s1"}, {"compound_id": 3449070, "pref_name": "2-(4-CHLORO-2-NITROBENZOYL)-5-METHYLCYCLOHEXANE-1,3-DIONE", "inchikey": "ZUMLOCKAPDAWMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO5/c1-7-4-11(17)13(12(18)5-7)14(19)9-3-2-8(15)6-10(9)16(20)21/h2-3,6-7,13H,4-5H2,1H3", "smiles": "CC1CC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C1"}, {"compound_id": 3249385, "pref_name": "CERIC AMMONIUM NITRATE", "inchikey": "XMPZTFVPEKAKFH-UHFFFAOYSA-P", "inchi": "InChI=1S/Ce.6NO3.2H3N/c;6*2-1(3)4;;/h;;;;;;;2*1H3/q+4;6*-1;;/p+2", "smiles": "[NH4+].[NH4+].[O-][N+](=O)[O-][Ce+4]([O-][N+]([O-])=O)([O-][N+]([O-])=O)([O-][N+]([O-])=O)([O-][N+]([O-])=O)[O-][N+]([O-])=O"}, {"compound_id": 3459227, "pref_name": "4-CHLORO-7-(4-METHOXYPHENYL)-5-PHENYL-7,7A-DIHYDRO-4AH-PYRROLO[2,3-D]PYRIMIDINE", "inchikey": "GLTUZRFWHMGGER-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClN3O/c1-24-15-9-7-14(8-10-15)23-11-16(13-5-3-2-4-6-13)17-18(20)21-12-22-19(17)23/h2-12,17,19H,1H3", "smiles": "COc1ccc(cc1)N2C=C(C3C2N=CN=C3Cl)c4ccccc4"}, {"compound_id": 3245160, "pref_name": "BENZENAMINE, 4-[(4-AMINOCYCLOHEXYL)METHYL]-", "inchikey": "NRVOGWCXEOJNFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-2,5-6,11,13H,3-4,7-9,14-15H2/t11-,13-", "smiles": "NC1CCC(Cc2ccc(N)cc2)CC1"}, {"compound_id": 3220148, "pref_name": "N-(2-ETHOXY-2-OXOETHYL)-N,N-DIMETHYLHEXADECAN-1-AMINIUM CHLORIDE", "inchikey": "DCZOTHMWVAIKSD-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H46NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(3,4)21-22(24)25-6-2/h5-21H2,1-4H3/q+1", "smiles": "[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)OCC"}, {"compound_id": 3210261, "pref_name": "EBURNAMENIN-14(15H)-ONE", "inchikey": "WYJAPUKIYAZSEM-RBUKOAKNSA-N", "inchi": "InChI=1/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3", "smiles": "CC[C@]12CCCN3CCc4c([C@@H]13)n(C(=O)C2)c5ccccc45"}, {"compound_id": 3212671, "pref_name": "ETHYL 4-PHENYL BUTYRATE", "inchikey": "GGFNXKFGVQQNRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3", "smiles": "CCOC(=O)CCCc1ccccc1"}, {"compound_id": 3198574, "pref_name": "CLETHODIM", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWNA-N", "inchi": "InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+/t12-,13-/m1/s1", "smiles": "CCSC(C)CC1CC(O)=C(\\C(CC)=N\\OC\\C=C\\Cl)C(=O)C1"}, {"compound_id": 3453185, "pref_name": "BROMOMETHYL-3BETA-HYDROXY-URS-12-EN-28-OATE", "inchikey": "XAAOYRNWNNHPAT-QHQGJMPNSA-N", "inchi": "InChI=1S/C31H49BrO3/c1-19-10-15-31(26(34)35-18-32)17-16-29(6)21(25(31)20(19)2)8-9-23-28(5)13-12-24(33)27(3,4)22(28)11-14-30(23,29)7/h8,19-20,22-25,33H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCBr"}, {"compound_id": 3221581, "pref_name": "FAMIRAPRINIUM CHLORIDE", "inchikey": "LLZVAIDABZBAGE-UHFFFAOYSA-O", "inchi": "InChI=1S/C15H17N3O2/c1-11-10-13(12-6-3-2-4-7-12)17-18(15(11)16)9-5-8-14(19)20/h2-4,6-7,10,16H,5,8-9H2,1H3,(H,19,20)/p+1", "smiles": "[Cl-].Cc1cc(n[n+](CCCC(O)=O)c1N)c2ccccc2"}, {"compound_id": 3223597, "pref_name": "2-{[(6-METHOXY-1H-BENZIMIDAZOL-2-YL)SULFANYL]METHYL}-3,5-DIMETHYLPYRIDIN-4(1H)-ONE (4-HYDROXY  OMEPRAZOLE  SULPHIDE)", "inchikey": "LVUFHVGKGMRSQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)", "smiles": "COc1ccc2c(c1)nc([nH]2)SCc1ncc(c(c1C)O)C"}, {"compound_id": 3222291, "pref_name": "METHYL 4-OXOBUTYRATE", "inchikey": "DLZVZNAPRCRXEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O3/c1-8-5(7)3-2-4-6/h4H,2-3H2,1H3", "smiles": "COC(=O)CCC=O"}, {"compound_id": 3431469, "pref_name": "3-[(4-METHYLPIPERAZIN-1-YL)METHYL]-5-PYRIDIN-4-YL-1,3,4-OXADIAZOLE-2(3H)-THIONE ", "inchikey": "BBZWHVUGNOBWSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N5OS/c1-16-6-8-17(9-7-16)10-18-13(20)19-12(15-18)11-2-4-14-5-3-11/h2-5H,6-10H2,1H3", "smiles": "CN1CCN(CN2N=C(OC2=S)c3ccncc3)CC1"}, {"compound_id": 3243757, "pref_name": "2,6-DIMETHOXYNAPHTHALENE", "inchikey": "AHKDVDYNDXGFPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O2/c1-13-11-5-3-10-8-12(14-2)6-4-9(10)7-11/h3-8H,1-2H3", "smiles": "COc1cc2ccc(OC)cc2cc1"}, {"compound_id": 3460592, "pref_name": "(S)-METHYL 2-(1,3-DIHYDROISOINDOL-2-YL)-2-PHENYLACETATE", "inchikey": "KRRZJILSBMIDSD-INIZCTEOSA-N", "inchi": "InChI=1S/C17H17NO2/c1-20-17(19)16(13-7-3-2-4-8-13)18-11-14-9-5-6-10-15(14)12-18/h2-10,16H,11-12H2,1H3/t16-/m0/s1", "smiles": "COC(=O)[C@@H](N1Cc2ccccc2C1)c3ccccc3"}, {"compound_id": 3203808, "pref_name": "3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDEN-5-OL", "inchikey": "LDUKQFUHJZHLRC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h1,3,6-11H,2,4-5H2", "smiles": "OC1CC2CC1C3C=CCC32"}, {"compound_id": 2123212, "pref_name": "BITOLTEROL MESYLATE", "inchikey": "HODFCFXCOMKRCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1"}, {"compound_id": 3224177, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(4-OXO-2-PHENYLCHROMEN-5-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "YFZHQAJHLAMKEF-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H18O9/c22-11-9-14(10-5-2-1-3-6-10)28-12-7-4-8-13(15(11)12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "c1ccc(cc1)c1cc(=O)c2c(cccc2OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)o1"}, {"compound_id": 3236154, "pref_name": "SYRIOGENIN", "inchikey": "SHIBSTMRCDJXLN-SXDIVCDASA-N", "smiles": "C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O"}, {"compound_id": 3216423, "pref_name": "TRISODIUM 4-HYDROXY-5-[[4-[[1-HYDROXY-6-(PHENYLAMINO)-3-SULPHONATO-2-NAPHTHYL]AZO]-5-METHOXY-2-METHYLPHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "PTIWCWYYGIRDIZ-UHFFFAOYSA-K", "inchi": "InChI=1/C34H27N5O12S3.3Na/c1-18-10-27(37-39-33-31(54(48,49)50)14-19-11-22(8-9-25(19)34(33)41)35-21-6-4-3-5-7-21)30(51-2)17-26(18)36-38-28-15-23(52(42,43)44)12-20-13-24(53(45,46)47)16-29(40)32(20)28;;;/h3-17,35,40-41H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C2=C(N=NC=3C=C(OC)C(N=NC=4C(O)=C5C=CC(=CC5=CC4S(=O)(=O)[O-])NC=6C=CC=CC6)=CC3C)C=C(C=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 3203720, "pref_name": "ETHYL HEX-2-ENOATE", "inchikey": "SJRXWMQZUAOMRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3", "smiles": "O=C(OCC)C=CCCC"}, {"compound_id": 3458016, "pref_name": "2-(CYANOMETHYL)-6,7,8,9-TETRAHYDRO-5-(3,4-DIMETHOXYPHENYL)PYRIMIDO[4,5-B]QUINOLIN-4(3H,5H,10H)-ONE", "inchikey": "ZLVMXHWQDYKWEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O3/c1-27-15-8-7-12(11-16(15)28-2)18-13-5-3-4-6-14(13)23-20-19(18)21(26)25-17(24-20)9-10-22/h7-8,11,18H,3-6,9H2,1-2H3,(H2,23,24,25,26)", "smiles": "COc1ccc(cc1OC)C2C3=C(CCCC3)NC4=C2C(=O)NC(=N4)CC#N"}, {"compound_id": 3207264, "pref_name": "1,3-CYCLOPENTADIENE", "inchikey": "ZSWFCLXCOIISFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2", "smiles": "C1C=CC=C1"}, {"compound_id": 3256365, "pref_name": "DECANOIC ACID, DODECYL ESTER", "inchikey": "MNOODXPYABBZMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-3-5-7-9-11-12-13-15-17-19-21-24-22(23)20-18-16-14-10-8-6-4-2/h3-21H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)CCCCCCCCC"}, {"compound_id": 3252793, "pref_name": "1,3-DIETHYL [(4-DODECYL-3-SULPHOPHENYL)AZO]MALONATE", "inchikey": "DHWGRNIBHDJROJ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H40N2O7S/c1-4-7-8-9-10-11-12-13-14-15-16-20-17-18-21(19-22(20)35(30,31)32)26-27-23(24(28)33-5-2)25(29)34-6-3/h17-19,23H,4-16H2,1-3H3,(H,30,31,32)", "smiles": "O=C(OCC)C(N=NC1=CC=C(C(=C1)S(=O)(=O)O)CCCCCCCCCCCC)C(=O)OCC"}, {"compound_id": 3234482, "pref_name": "1,2-DIMETHYL-3-PHENYLPYRROLIDIN-3-YL PROPIONATE HYDROCHLORIDE", "inchikey": "RBBBYDOGRKOESS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21NO2.ClH/c1-4-14(17)18-15(10-11-16(3)12(15)2)13-8-6-5-7-9-13;/h5-9,12H,4,10-11H2,1-3H3;1H", "smiles": "Cl.O=C(OC1(C=2C=CC=CC2)CCN(C)C1C)CC"}, {"compound_id": 3427329, "pref_name": "9-(3-AMINOBENZYL)-6-(DIMETHYLAMINO)-9H-PURIN-8-OL ", "inchikey": "QXGUOKRJPPWETD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N6O/c1-19(2)12-11-13(17-8-16-12)20(14(21)18-11)7-9-4-3-5-10(15)6-9/h3-6,8H,7,15H2,1-2H3,(H,18,21)", "smiles": "CN(C)c1ncnc2c1nc(O)n2Cc3cccc(N)c3"}, {"compound_id": 3227059, "pref_name": "1-METHYL-1-PHENYLTHIOUREA", "inchikey": "MCWZNJNWGQPUGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2S/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,11)", "smiles": "CN(C(=S)N)c1ccccc1"}, {"compound_id": 3194311, "pref_name": "SALMISTEINE", "inchikey": "NKETZBQITRSNRF-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H15NO6S/c1-8(16)15-12(7-13(18)19)22-14(20)10-5-3-4-6-11(10)21-9(2)17/h3-6,12H,7H2,1-2H3,(H,15,16)(H,18,19)/t12-/m0/s1", "smiles": "CC(=O)N[C@H](CC(O)=O)SC(=O)c1ccccc1OC(C)=O"}, {"compound_id": 3222270, "pref_name": "1-(2,6-DICHLOROPHENYL)-3-[3-(DIMETHYLAMINO)PROPYL]UREA", "inchikey": "CAVWHPKIQWWGIN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17Cl2N3O/c1-17(2)8-4-7-15-12(18)16-11-9(13)5-3-6-10(11)14/h3,5-6H,4,7-8H2,1-2H3,(H2,15,16,18)", "smiles": "O=C(NC=1C(Cl)=CC=CC1Cl)NCCCN(C)C"}, {"compound_id": 3215919, "pref_name": "N'-[3-(DIETHYLAMINO)PROPYL]-N,N-DIETHYLPROPANE-1,3-DIAMINE", "inchikey": "MUFLLFPHQQDPIW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H33N3/c1-5-16(6-2)13-9-11-15-12-10-14-17(7-3)8-4/h15H,5-14H2,1-4H3", "smiles": "N(CCCN(CC)CC)CCCN(CC)CC"}, {"compound_id": 3447632, "pref_name": "(3AS,6AS)-2-CYCLOHEXYL-2,3,3A,6A-TETRAHYDROFURO[2,3-B]FURAN", "inchikey": "GAEVKAFGESOSHS-LWALXPGCSA-N", "inchi": "InChI=1S/C12H18O2/c1-2-4-9(5-3-1)11-8-10-6-7-13-12(10)14-11/h6-7,9-12H,1-5,8H2/t10-,11?,12+/m1/s1", "smiles": "C1CCC(CC1)C2C[C@H]3C=CO[C@H]3O2"}, {"compound_id": 3431651, "pref_name": "3-((METHYL(9-(9-OXO-9H-XANTHEN-3-YLOXY)NONYL)AMINO)METHYL)PHENYL METHYLCARBAMATE", "inchikey": "XRFFIVNZOJUHBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H38N2O5/c1-33-32(36)38-26-14-12-13-24(21-26)23-34(2)19-10-6-4-3-5-7-11-20-37-25-17-18-28-30(22-25)39-29-16-9-8-15-27(29)31(28)35/h8-9,12-18,21-22H,3-7,10-11,19-20,23H2,1-2H3,(H,33,36)", "smiles": "CNC(=O)Oc1cccc(CN(C)CCCCCCCCCOc2ccc3C(=O)c4ccccc4Oc3c2)c1"}, {"compound_id": 3249894, "pref_name": "TETRASODIUM 7-[[6-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONATE", "inchikey": "VNDOWZLMZGGEFM-UHFFFAOYSA-J", "inchi": "InChI=1/C24H14ClF2N5O13S4.4Na/c25-19-22(26)29-24(27)30-23(19)28-11-1-2-13-9(3-11)6-18(49(43,44)45)20(21(13)33)32-31-15-8-14-10(5-17(15)48(40,41)42)4-12(46(34,35)36)7-16(14)47(37,38)39;;;;/h1-8,33H,(H,28,29,30)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)[O-])NC=5N=C(F)N=C(F)C5Cl)C=C2C(=C1)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3232488, "pref_name": "4,5,6,7,7-PENTAMETHYLOCT-4-EN-3-ONE", "inchikey": "RJMPLNRTACPFQN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c1-8-12(14)10(3)9(2)11(4)13(5,6)7/h11H,8H2,1-7H3", "smiles": "O=C(C(=C(C)C(C)C(C)(C)C)C)CC"}, {"compound_id": 3223409, "pref_name": "12-HYDROXYEICOSATETRAENOIC ACID", "inchikey": "ZNHVWPKMFKADKW-FYMOKONMSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7+,11-8-,13-10-,17-14-", "smiles": "CCCCCC=C/CC(O)C=C/C=CCC=CCCCC(O)=O"}, {"compound_id": 3205365, "pref_name": "METHYLIMIDAZOLEACETIC ACID", "inchikey": "ZHCKPJGJQOPTLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)", "smiles": "CN1C=C(N=C1)CC(=O)O"}, {"compound_id": 3439857, "pref_name": "4-(1-NAPHTHYL)-5-PHENYL-2-[4-(PERHYDROAZECINO)-2-BUTYNYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "NYDVIWVCDZGRCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N4O/c34-29-32(23-12-11-22-31-20-9-2-1-3-10-21-31)30-28(25-15-5-4-6-16-25)33(29)27-19-13-17-24-14-7-8-18-26(24)27/h4-8,13-19H,1-3,9-10,20-23H2", "smiles": "O=C1N(CC#CCN2CCCCCCC2)N=C(N1c3cccc4ccccc34)c5ccccc5"}, {"compound_id": 3449704, "pref_name": "2-(1H-IMIDAZOL-5-YL)-2,3-DIHYDROPERIMIDINE", "inchikey": "IMRAEKLXHIJGIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4/c1-3-9-4-2-6-11-13(9)10(5-1)17-14(18-11)12-7-15-8-16-12/h1-8,14,17-18H,(H,15,16)", "smiles": "N1C(Nc2cccc3cccc1c23)c4cnc[nH]4"}, {"compound_id": 3252497, "pref_name": "1-[4-(4-METHYL-3-PENTENYL)-3-CYCLOHEXEN-1-YL]ETHAN-1-ONE", "inchikey": "OPMMVURHZYBANA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-11(2)5-4-6-13-7-9-14(10-8-13)12(3)15/h5,7,14H,4,6,8-10H2,1-3H3", "smiles": "O=C(C)C1CC=C(CCC=C(C)C)CC1"}, {"compound_id": 3444825, "pref_name": "5-(((4-BROMOPHENETHYL)(4-NITROBENZYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "OOWVLQHTNRNNCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23BrN2O4/c1-30-23-11-6-19(14-22(23)27)16-25(13-12-17-2-7-20(24)8-3-17)15-18-4-9-21(10-5-18)26(28)29/h2-11,14,27H,12-13,15-16H2,1H3", "smiles": "COc1ccc(CN(CCc2ccc(Br)cc2)Cc3ccc(cc3)[N+](=O)[O-])cc1O"}, {"compound_id": 3436523, "pref_name": "4-{N-[1-(2-AMINO-4-OXO-CHROMEN-3-YL)METH-(E)-YLIDENE]HYDRAZINO}BENZOIC ACID", "inchikey": "ONTNIOLFWQEALR-DJKKODMXSA-N", "inchi": "InChI=1S/C17H13N3O4/c18-16-13(15(21)12-3-1-2-4-14(12)24-16)9-19-20-11-7-5-10(6-8-11)17(22)23/h1-9,20H,18H2,(H,22,23)/b19-9+", "smiles": "NC1=C(\\C=N\\Nc2ccc(cc2)C(=O)O)C(=O)c3ccccc3O1"}, {"compound_id": 3195659, "pref_name": "CYCLOHEXANOL, 2-(1,1-DIMETHYLETHYL)-4-METHYL-", "inchikey": "OOPHUQPRWUXYDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h8-10,12H,5-7H2,1-4H3", "smiles": "CC1CCC(O)C(C1)C(C)(C)C"}, {"compound_id": 2132139, "pref_name": "ABIRATERONE", "inchikey": "GZOSMCIZMLWJML-VJLLXTKPSA-N", "inchi": "InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1", "smiles": "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12"}, {"compound_id": 3232101, "pref_name": "C13 ALCOHOL, PREDOMINATELY LINEAR 19 EO", "inchikey": "ITYDLLQKFYPFJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H104O20/c1-2-3-4-5-6-7-8-9-10-11-12-14-53-16-18-55-20-22-57-24-26-59-28-30-61-32-34-63-36-38-65-40-42-67-44-46-69-48-50-71-51-49-70-47-45-68-43-41-66-39-37-64-35-33-62-31-29-60-27-25-58-23-21-56-19-17-54-15-13-52/h52H,2-51H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3198855, "pref_name": "PHELLOPTERIN", "inchikey": "BMLZFLQMBMYVHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3", "smiles": "COC1=C2C=COC2=C(OCC=C(C)C)C2=C1C=CC(=O)O2"}, {"compound_id": 3440500, "pref_name": "(+/-)-(4-CHLOROPHENYL)(PHENYL)METHANOL", "inchikey": "AJYOOHCNOXWTKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H", "smiles": "OC(c1ccccc1)c2ccc(Cl)cc2"}, {"compound_id": 3247101, "pref_name": "3-(HEXYLOXY)PROPIONONITRILE", "inchikey": "CVGVUZQHVVQSRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO/c1-2-3-4-5-8-11-9-6-7-10/h2-6,8-9H2,1H3", "smiles": "CCCCCCOCCC#N"}, {"compound_id": 3443556, "pref_name": "(E)-5-(4-HYDROXYSTYRYL)BENZENE-1,2,3-TRIOL", "inchikey": "GRZOJEWQFCAKPF-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O4/c15-11-5-3-9(4-6-11)1-2-10-7-12(16)14(18)13(17)8-10/h1-8,15-18H/b2-1+", "smiles": "Oc1ccc(\\C=C\\c2cc(O)c(O)c(O)c2)cc1"}, {"compound_id": 3237323, "pref_name": "3,5-XYLYL ISOCYANATE", "inchikey": "DZSGDHNHQAJZCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3", "smiles": "Cc1cc(cc(C)c1)N=C=O"}, {"compound_id": 2133500, "pref_name": "LAROPIPRANT", "inchikey": "NXFFJDQHYLNEJK-CYBMUJFWSA-N", "inchi": "InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1", "smiles": "CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3"}, {"compound_id": 2125334, "pref_name": "SULFOXONE SODIUM", "inchikey": "AZBNFLZFSZDPQF-UHFFFAOYSA-L", "inchi": "InChI=1S/C14H16N2O6S3.2Na/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20;;/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20);;/q;2*+1/p-2", "smiles": "O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1.[Na+].[Na+]"}, {"compound_id": 3232036, "pref_name": "P-BENZOQUINONE BIS(O-BENZOYLOXIME)", "inchikey": "WMVSVUVZSYRWIY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14N2O4/c23-19(15-7-3-1-4-8-15)25-21-17-11-13-18(14-12-17)22-26-20(24)16-9-5-2-6-10-16/h1-14H", "smiles": "O=C(ON=C1C=CC(=NOC(=O)C=2C=CC=CC2)C=C1)C=3C=CC=CC3"}, {"compound_id": 2324244, "pref_name": "DBPR-108", "inchikey": "VQKSCYBKUIDZEI-STQMWFEESA-N", "inchi": "InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3/t12-,13-/m0/s1", "smiles": "CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N"}, {"compound_id": 3215380, "pref_name": "(ETHOXYMETHYL)OXIRANE", "inchikey": "HQCSZRIVJVOYSU-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2/c1-2-6-3-5-4-7-5/h5H,2-4H2,1H3", "smiles": "O(CC)CC1OC1"}, {"compound_id": 3252849, "pref_name": "4-(TRICHLOROMETHYL)BENZOYL CHLORIDE", "inchikey": "LNIAVCRNJMPGGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl4O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H", "smiles": "ClC(=O)c1ccc(cc1)C(Cl)(Cl)Cl"}, {"compound_id": 3227905, "pref_name": "2,3-DIHYDROXYPROPYL 2-[[8-[(TRIFLUOROMETHYL)THIO]-4-QUINOLYL]AMINO]BENZOATE HYDROCHLORIDE", "inchikey": "WSGIELNUOPWZOB-UHFFFAOYSA-N", "inchi": "InChI=1/C20H17F3N2O4S.ClH/c21-20(22,23)30-17-7-3-5-13-16(8-9-24-18(13)17)25-15-6-2-1-4-14(15)19(28)29-11-12(27)10-26;/h1-9,12,26-27H,10-11H2,(H,24,25);1H", "smiles": "Cl.O=C(OCC(O)CO)C=1C=CC=CC1NC=2C=CN=C3C(SC(F)(F)F)=CC=CC32"}, {"compound_id": 3219037, "pref_name": "SULFASUCCINAMIDE", "inchikey": "RXXXPZYBZLDQKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O5S/c11-18(16,17)8-3-1-7(2-4-8)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)(H2,11,16,17)", "smiles": "NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1"}, {"compound_id": 3450143, "pref_name": "1-(2-BUTOXYETHOXY)-4-ISOBUTYLBENZENE", "inchikey": "LSMHMUILGQCONY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-4-5-10-17-11-12-18-16-8-6-15(7-9-16)13-14(2)3/h6-9,14H,4-5,10-13H2,1-3H3", "smiles": "CCCCOCCOc1ccc(CC(C)C)cc1"}, {"compound_id": 2321035, "pref_name": "MELARSOPROL", "inchikey": "JCYZMTMYPZHVBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)", "smiles": "Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1"}, {"compound_id": 3230699, "pref_name": "3-(PIPERIDIN-1-YLMETHOXY)-1,2-BENZISOTHIAZOLE", "inchikey": "HJXUOFPXICRUTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2OS/c1-4-8-15(9-5-1)10-16-13-11-6-2-3-7-12(11)17-14-13/h2-3,6-7H,1,4-5,8-10H2", "smiles": "C(Oc1nsc2ccccc12)N1CCCCC1"}, {"compound_id": 3454713, "pref_name": "5,5-DIMETHYL-2-(3-METHYL-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)THIAZOL-4(5H)-ONE", "inchikey": "NJVSRTWKLOMJJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2S/c1-9-8-18-11-7-5-4-6-10(11)16(9)13-15-12(17)14(2,3)19-13/h4-7,9H,8H2,1-3H3", "smiles": "CC1COc2ccccc2N1C3=NC(=O)C(C)(C)S3"}, {"compound_id": 3448808, "pref_name": "2-[1-(4-FLUOROBENZYL)-1H-BENZIMIDAZOL-2-YL]-5-(2,4-DICHLOROBENZYLTHIO)-1,3,4-OXADIAZOLE", "inchikey": "NDLOSOXHPYUWJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Cl2FN4OS/c24-16-8-7-15(18(25)11-16)13-32-23-29-28-22(31-23)21-27-19-3-1-2-4-20(19)30(21)12-14-5-9-17(26)10-6-14/h1-11H,12-13H2", "smiles": "Fc1ccc(Cn2c(nc3ccccc23)c4oc(SCc5ccc(Cl)cc5Cl)nn4)cc1"}, {"compound_id": 3442050, "pref_name": "1-SEC-BUTYL-3-((2,4-DIMETHOXYPHENYL)(HYDROXY)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "DMQFMYHASLGBRC-NXVVXOECSA-N", "inchi": "InChI=1S/C17H21NO5/c1-5-10(2)18-9-13(19)15(17(18)21)16(20)12-7-6-11(22-3)8-14(12)23-4/h6-8,10,20H,5,9H2,1-4H3/b16-15-", "smiles": "CCC(C)N1CC(=O)\\C(=C(\\O)/c2ccc(OC)cc2OC)\\C1=O"}, {"compound_id": 3436018, "pref_name": "(2R,4S)-N-(2-(2,6-DIMETHOXYPHENOXY)ETHYL)-4-PHENYLTHIOCHROMAN-2-AMINIUM", "inchikey": "BUACMQWTVWBBNW-GBXCKJPGSA-N", "inchi": "InChI=1S/C25H27NO3S/c1-27-21-12-8-13-22(28-2)25(21)29-16-15-26-24-17-20(18-9-4-3-5-10-18)19-11-6-7-14-23(19)30-24/h3-14,20,24,26H,15-17H2,1-2H3/t20-,24+/m0/s1", "smiles": "COc1cccc(OC)c1OCCN[C@H]2C[C@@H](c3ccccc3)c4ccccc4S2"}, {"compound_id": 3205622, "pref_name": "METHOSERPIDINE", "inchikey": "ULBNWNUHGJLQHO-VKMIBBQISA-N", "inchi": "InChI=1/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3", "smiles": "O=C(OC1CC2CN3CCC=4C=5C=C(OC)C=CC5NC4C3CC2C(C(=O)OC)C1OC)C6=CC(OC)=C(OC)C(OC)=C6"}, {"compound_id": 3204273, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 6 EO", "inchikey": "UYCCHCZOVHESBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H64O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-36-19-21-38-23-25-40-27-28-41-26-24-39-22-20-37-18-16-32(35)42-30-31(34)29-33/h31,33-34H,2-30H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3439946, "pref_name": "3-{5-[4-[4-(2,3-DICHLORO-PHENYL)-PIPERAZIN-1-YL]-6-(QUINOLIN-8-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "YKIDIOKAPITIAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H22Cl2N8O4S/c34-22-9-4-10-23(26(22)35)42-14-16-43(17-15-42)30-37-31(46-25-12-3-7-19-8-5-13-36-27(19)25)39-32(38-30)48-33-41-40-28(47-33)21-18-20-6-1-2-11-24(20)45-29(21)44/h1-13,18H,14-17H2", "smiles": "Clc1cccc(N2CCN(CC2)c3nc(Oc4cccc5cccnc45)nc(Sc6oc(nn6)C7=Cc8ccccc8OC7=O)n3)c1Cl"}, {"compound_id": 3229622, "pref_name": "1,4-DICHLOROPHTHALAZINE", "inchikey": "ODCNAEMHGMYADO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H", "smiles": "C1=CC=C2C(=C1)C(=NN=C2Cl)Cl"}, {"compound_id": 3222891, "pref_name": "ISOOCTYL MERCAPTOACETATE", "inchikey": "RZBBHEJLECUBJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2S/c1-9(2)6-4-3-5-7-12-10(11)8-13/h9,13H,3-8H2,1-2H3", "smiles": "CC(C)CCCCCOC(=O)CS"}, {"compound_id": 3253142, "pref_name": "TETRADECYL 3-[[2-[(2-ETHYLHEXYL)OXY]-2-OXOETHYL]THIO]PROPIONATE", "inchikey": "IAELOIIBNWOIBD-UHFFFAOYSA-N", "inchi": "InChI=1/C27H52O4S/c1-4-7-9-10-11-12-13-14-15-16-17-18-21-30-26(28)20-22-32-24-27(29)31-23-25(6-3)19-8-5-2/h25H,4-24H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CSCCC(=O)OCCCCCCCCCCCCCC"}, {"compound_id": 3244850, "pref_name": "CAPNOIDINE", "inchikey": "IYGYMKDQCDOMRE-QZTJIDSGSA-N", "inchi": "InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m1/s1", "smiles": "CN1CCC2=CC3=C(OCO3)C=C2[C@@H]1[C@@H]1OC(=O)C2=C1C=CC1=C2OCO1"}, {"compound_id": 3199846, "pref_name": "MR 897", "inchikey": "ZAPRLADYRFPQSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO5/c1-11(19)18-12-7-9-13(10-8-12)21-17(2)22-15-6-4-3-5-14(15)16(20)23-17/h3-10H,1-2H3,(H,18,19)", "smiles": "CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1"}, {"compound_id": 3456935, "pref_name": "3-((2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(METHOXY)METHYL)-5-METHYLISOXAZOLE", "inchikey": "AMALHCVCSRTIPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO3/c1-14-9-10-15(2)20(11-14)24-13-17-7-5-6-8-18(17)21(23-4)19-12-16(3)25-22-19/h5-12,21H,13H2,1-4H3", "smiles": "COC(c1cc(C)on1)c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 2126407, "pref_name": "DASOTRALINE", "inchikey": "SRPXSILJHWNFMK-MEDUHNTESA-N", "inchi": "InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1", "smiles": "N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21"}, {"compound_id": 3255229, "pref_name": "TRIFLUORO(1,1,2,2,3,4,4-HEPTAFLUOROBUT-3-ENYL)OXIRANE", "inchikey": "NYAGRQZHLFYEOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F10O/c7-1(2(8)9)3(10,11)4(12,13)5(14)6(15,16)17-5", "smiles": "FC(F)=C(F)C(F)(F)C(F)(F)C1(F)OC1(F)F"}, {"compound_id": 3437139, "pref_name": "N-(4-NITROPHENYL)-3-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)PROPANAMIDE", "inchikey": "ZYNGCIZGTSUQIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N5O4S/c22-14(18-12-3-5-13(6-4-12)21(23)24)7-9-26-16-20-19-15(25-16)11-2-1-8-17-10-11/h1-6,8,10H,7,9H2,(H,18,22)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)CCSc2oc(nn2)c3cccnc3)cc1"}, {"compound_id": 3227956, "pref_name": "1-AMINOBROMO-4,8-DIHYDROXY-5-(METHYLAMINO)ANTHRAQUINONE", "inchikey": "SRBZVJUFHDPRCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11BrN2O4/c1-18-6-2-3-7(19)10-9(6)14(21)11-8(20)4-5(16)13(17)12(11)15(10)22/h2-4,18-20H,17H2,1H3", "smiles": "CNc1c2C(=O)c3c(c(N)c(Br)cc3O)C(=O)c2c(O)cc1"}, {"compound_id": 3253332, "pref_name": "P-CHLORO-ALPHA,ALPHA-DIMETHYLBENZYL ALCOHOL", "inchikey": "JQZCRSDZIWKYBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClO/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6,11H,1-2H3", "smiles": "CC(C)(O)c1ccc(Cl)cc1"}, {"compound_id": 3241140, "pref_name": "ETHYLENE ACRYLATE", "inchikey": "KUDUQBURMYMBIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O4/c1-3-7(9)11-5-6-12-8(10)4-2/h3-4H,1-2,5-6H2", "smiles": "C=CC(=O)OCCOC(=O)C=C"}, {"compound_id": 3208357, "pref_name": "PYRAZINE, 2,6-DIETHYL-", "inchikey": "QDWOWLUANUBTGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-3-7-5-9-6-8(4-2)10-7/h5-6H,3-4H2,1-2H3", "smiles": "CCc1cncc(CC)n1"}, {"compound_id": 3443754, "pref_name": "(+/-)-N-METHYL-1-(3-PHENOXYPHENOXY)PROPAN-2-AMINE OXALATE", "inchikey": "JBVHBSQGJSWQHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO2.C2H2O4/c1-13(17-2)12-18-15-9-6-10-16(11-15)19-14-7-4-3-5-8-14;3-1(4)2(5)6/h3-11,13,17H,12H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CNC(C)COc1cccc(Oc2ccccc2)c1.OC(=O)C(=O)O"}, {"compound_id": 3241644, "pref_name": "O-ORSELLINIC ACID", "inchikey": "AMKYESDOVDKZKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)", "smiles": "Cc1cc(O)cc(O)c1C(=O)O"}, {"compound_id": 3454289, "pref_name": "ISOGLABRATEPHRIN", "inchikey": "QSNBHLXYLHVCLT-ZJSXRUAMSA-N", "inchi": "InChI=1S/C24H20O7/c1-13(25)29-21-23(2,3)31-22(27)24(21)12-28-17-10-9-15-16(26)11-18(30-20(15)19(17)24)14-7-5-4-6-8-14/h4-11,21H,12H2,1-3H3/t21-,24-/m1/s1", "smiles": "CC(=O)O[C@@H]1C(C)(C)OC(=O)[C@@]12COc3ccc4C(=O)C=C(Oc4c23)c5ccccc5"}, {"compound_id": 3197579, "pref_name": "1,1,1-TRICHLORO-2,2,2-TRIFLUOROETHANE", "inchikey": "BOSAWIQFTJIYIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8", "smiles": "FC(F)(F)C(Cl)(Cl)Cl"}, {"compound_id": 3250640, "pref_name": "THIOPEROXYDICARBONIC DIAMIDE ([(H2N)C(S)]2S2), TETRAKIS(2-METHYLPROPYL)-", "inchikey": "QOTYLQBPNZRMNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36N2S4/c1-13(2)9-19(10-14(3)4)17(21)23-24-18(22)20(11-15(5)6)12-16(7)8/h13-16H,9-12H2,1-8H3", "smiles": "CC(C)CN(CC(C)C)C(=S)SSC(=S)N(CC(C)C)CC(C)C"}, {"compound_id": 3254814, "pref_name": "CLINOLAMIDE", "inchikey": "OFSPDNIHQQKLPZ-HZJYTTRNSA-N", "inchi": "InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h6-7,9-10,23H,2-5,8,11-22H2,1H3,(H,25,26)/b7-6-,10-9-", "smiles": "CCCCC/C=CCC=C/CCCCCCCC(=O)NC1CCCCC1"}, {"compound_id": 3446246, "pref_name": "2-(2-((E)-5-(2-CHLOROBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETAMIDO)BENZAMIDE", "inchikey": "JOZOCZLKOCHHCC-OQLLNIDSSA-N", "inchi": "InChI=1S/C19H14ClN3O4S/c20-13-7-3-1-5-11(13)9-15-18(26)23(19(27)28-15)10-16(24)22-14-8-4-2-6-12(14)17(21)25/h1-9H,10H2,(H2,21,25)(H,22,24)/b15-9+", "smiles": "NC(=O)c1ccccc1NC(=O)CN2C(=O)S\\C(=C\\c3ccccc3Cl)\\C2=O"}, {"compound_id": 3427803, "pref_name": "RAC-4-(BENZO[D][1,3]DIOXOL-5-YL)-N3-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE ", "inchikey": "MWOOWQMUFWOYRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H40N4O4/c1-24-31(34(37)41)33(26-14-15-29-30(22-26)44-23-43-29)32(25(2)39-24)35(42)38-18-9-19-40-20-16-36(17-21-40,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-15,22,33,39H,9,16-21,23H2,1-2H3,(H2,37,41)(H,38,42)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)NCCCN2CCC(CC2)(c3ccccc3)c4ccccc4)c5ccc6OCOc6c5)C(=O)N"}, {"compound_id": 3218174, "pref_name": "1,3,5-TRIMETHYL-4-(1-METHYLVINYL)CYCLOHEXENE", "inchikey": "JARFYGJEQCRGOP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20/c1-8(2)12-10(4)6-9(3)7-11(12)5/h6,10-12H,1,7H2,2-5H3", "smiles": "C=C(C)C1C(C=C(C)CC1C)C"}, {"compound_id": 3451694, "pref_name": "2-(2-MERCAPTOQUINOLIN-3-YL)-3-O-TOLYLTHIAZOLIDIN-4-ONE", "inchikey": "MMFZNXDLILSICK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2OS2/c1-12-6-2-5-9-16(12)21-17(22)11-24-19(21)14-10-13-7-3-4-8-15(13)20-18(14)23/h2-10,19H,11H2,1H3,(H,20,23)", "smiles": "Cc1ccccc1N2C(SCC2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3246949, "pref_name": "LACTUCOPICRIN", "inchikey": "QCDLLIUTDGNCPO-AEMJNJESSA-N", "inchi": "InChI=1S/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2,7-8,10H2,1H3/t16-,20+,21-,22-/m0/s1", "smiles": "CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)CC4=CC=C(C=C4)O"}, {"compound_id": 3254165, "pref_name": "NIFURZIDE", "inchikey": "IDUMOVRJNBNOTR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8N4O6S/c17-12(9-4-6-11(23-9)16(20)21)14-13-7-1-2-8-3-5-10(22-8)15(18)19/h1-7H,(H,14,17)", "smiles": "O=C(NN=CC=CC=1OC(=CC1)[N+](=O)[O-])C=2SC(=CC2)[N+](=O)[O-]"}, {"compound_id": 3457121, "pref_name": "4-CHLORO-N-(4-(4-CYANOPHENOXY)BENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UHRJFCGLEWEJGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN4O2/c1-3-18-19(22)20(26(2)25-18)21(27)24-13-15-6-10-17(11-7-15)28-16-8-4-14(12-23)5-9-16/h4-11H,3,13H2,1-2H3,(H,24,27)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(cc3)C#N)cc2)c1Cl"}, {"compound_id": 2321420, "pref_name": "INDEGLITAZAR", "inchikey": "YMPALHOKRBVHOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)", "smiles": "COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1"}, {"compound_id": 3206234, "pref_name": "4-ALLYL-2-METHOXYPHENYL 2-METHYL-2-BUTENOATE", "inchikey": "XRBFCTNRJMOUMF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18O3/c1-5-7-12-8-9-13(14(10-12)17-4)18-15(16)11(3)6-2/h5-6,8-10H,1,7H2,2-4H3", "smiles": "O=C(OC1=CC=C(C=C1OC)CC=C)C(=CC)C"}, {"compound_id": 3448233, "pref_name": "2-(3,3-DIMETHYLBUTANOYL)-5-METHYL-3(2H)-ISOXAZOLONE", "inchikey": "MGFXWXGCMCBTFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3/c1-7-5-8(12)11(14-7)9(13)6-10(2,3)4/h5H,6H2,1-4H3", "smiles": "CC1=CC(=O)N(O1)C(=O)CC(C)(C)C"}, {"compound_id": 3244444, "pref_name": "2-(3-CHLOROPHENOXY)PROPIONAMIDE", "inchikey": "QVTINYNCTADMES-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H10ClNO2/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H2,11,12)/t6-/m0/s1", "smiles": "CC(Oc1cccc(Cl)c1)C(=O)N"}, {"compound_id": 3201561, "pref_name": "2,3,4,5-TETRAFLUOROBENZOTRIFLUORIDE", "inchikey": "ZWVOHERGWLDGFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HF7/c8-3-1-2(7(12,13)14)4(9)6(11)5(3)10/h1H", "smiles": "Fc1cc(c(F)c(F)c1F)C(F)(F)F"}, {"compound_id": 3257343, "pref_name": "6-CHLORO-3-(4-CHLOROPHENYL)-2,4-BIS(2-FLUOROPHENYL)-3,4-DIHYDROQUINAZOLIN-4-OL", "inchikey": "KCJCCFCUGCOEML-UHFFFAOYSA-N", "inchi": "InChI=1/C26H16Cl2F2N2O/c27-16-9-12-18(13-10-16)32-25(19-5-1-3-7-22(19)29)31-24-14-11-17(28)15-21(24)26(32,33)20-6-2-4-8-23(20)30/h1-15,33H", "smiles": "FC=1C=CC=CC1C2=NC3=CC=C(Cl)C=C3C(O)(C=4C=CC=CC4F)N2C5=CC=C(Cl)C=C5"}, {"compound_id": 3198570, "pref_name": "4,4'-((4-HYDROXYPHENYL)-1-METHYLDECYLIDENE)BISPHENOL", "inchikey": "DCFMUIBWZBZJAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H36O3/c1-29(24-12-18-27(31)19-13-24,25-14-20-28(32)21-15-25)22-8-6-4-2-3-5-7-9-23-10-16-26(30)17-11-23/h10-21,30-32H,2-9,22H2,1H3", "smiles": "CC(CCCCCCCCCC1=CC=C(O)C=C1)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1"}, {"compound_id": 3445075, "pref_name": "ETHYL ISOPROPYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "QQALTSQSFBMDGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN2O4S/c1-6-29-22(27)18-13(4)25-14(5)19(23(28)30-12(2)3)20(18)17-11-31-21(26-17)15-7-9-16(24)10-8-15/h7-12,20,25H,6H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC(C)C)C"}, {"compound_id": 3220417, "pref_name": "N-[2-(1-METHYLPYRROLIDIN-2-YL)ETHYL]ACETAMIDE", "inchikey": "ICPOSULTPHUPHV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18N2O/c1-8(12)10-6-5-9-4-3-7-11(9)2/h9H,3-7H2,1-2H3,(H,10,12)", "smiles": "O=C(NCCC1N(C)CCC1)C"}, {"compound_id": 3259476, "pref_name": "3-[[2,4-DIMETHOXY-6-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-1-SULPHONIC ACID", "inchikey": "PWYLBTOLSOJCAB-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N2O12S3/c1-32-12-9-16(33-2)19(18(10-12)35(24,25)8-7-34-37(29,30)31)22-21-15-11-17(36(26,27)28)13-5-3-4-6-14(13)20(15)23/h3-6,9-11,23H,7-8H2,1-2H3,(H,26,27,28)(H,29,30,31)", "smiles": "O=S(=O)(O)OCCS(=O)(=O)C=1C=C(OC)C=C(OC)C1N=NC=2C=C(C=3C=CC=CC3C2O)S(=O)(=O)O"}, {"compound_id": 3198327, "pref_name": "(S)-LACTIC ACID", "inchikey": "JVTAAEKCZFNVCJ-REOHCLBHSA-N", "inchi": "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1", "smiles": "C[C@H](O)C(O)=O"}, {"compound_id": 3211907, "pref_name": "TRIAMMONIUM 5,5'-(3-CARBOXYLATO-4-OXOCYCLOHEXA-2,5-DIENYLIDENEMETHYLENE)DISALICYLATE", "inchikey": "AIPNSHNRCQOTRI-UHFFFAOYSA-N", "inchi": "InChI=1/C22H14O9.3H3N/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);3*1H3", "smiles": "O=C([O-])C1=CC(C=CC1=O)=C(C2=CC=C(O)C(=C2)C(=O)[O-])C3=CC=C(O)C(=C3)C(=O)[O-].[NH4+].[NH4+].[NH4+]"}, {"compound_id": 3211635, "pref_name": "10-UNDECENOIC ACID, 2-PHENYLETHYL ESTER", "inchikey": "BXLGKICTKQVKQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-12-15-19(20)21-17-16-18-13-10-9-11-14-18/h2,9-11,13-14H,1,3-8,12,15-17H2", "smiles": "C=CCCCCCCCCC(=O)OCCc1ccccc1"}, {"compound_id": 3437999, "pref_name": "5-((4-(DIMETHYLAMINO)-2-METHYLPHENYLAMINO)(HEPTAN-2-YL(4-PENTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "VXXBVFNSCIQMTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H51N3O4/c1-9-11-13-15-26(4)38(24-28-19-17-27(18-20-28)16-14-12-10-2)32(31-33(39)41-35(5,6)42-34(31)40)36-30-22-21-29(37(7)8)23-25(30)3/h17-23,26,36H,9-16,24H2,1-8H3", "smiles": "CCCCCC(C)N(Cc1ccc(CCCCC)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3C)N(C)C"}, {"compound_id": 3427357, "pref_name": "GALLIC ACID METHYL ESTER", "inchikey": "FBSFWRHWHYMIOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3", "smiles": "COC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3449651, "pref_name": "7-ALPHA-OBACUNYL ACETATE", "inchikey": "VGEVFODMPBFOHX-XJHXUBQGSA-N", "inchi": "InChI=1S/C28H34O8/c1-15(29)33-19-13-18-24(2,3)35-20(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,36-22)27(17,19)6/h8-10,12,14,17-19,21-22H,7,11,13H2,1-6H3/t17-,18+,19-,21-,22-,25-,26+,27+,28-/m1/s1", "smiles": "CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]45[C@]13C)c6cocc6"}, {"compound_id": 3221526, "pref_name": "DORONENINE", "inchikey": "VDHBZYVHRJQOLV-JHKFPADBSA-N", "inchi": "InChI=1S/C18H25NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h4,9,12,14,16,22H,5-8,10H2,1-3H3/b11-9+/t12-,14-,16-,18-/m1/s1", "smiles": "C[C@@H]1CC(C)=CC(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23"}, {"compound_id": 3447865, "pref_name": "OBLONGANOSIDE A", "inchikey": "XNXBBAVPDDPLJE-IUFVKNBISA-N", "inchi": "InChI=1S/C38H58O10/c1-20-9-14-38(33(44)48-32-31(43)30(42)29(41)23(17-39)46-32)16-15-36(5)22(28(38)21(20)2)7-8-25-34(3)12-11-26-35(4,19-45-27(18-40)47-26)24(34)10-13-37(25,36)6/h7,23-32,39-43H,8-19H2,1-6H3/t23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,34+,35+,36-,37-,38+/m1/s1", "smiles": "CC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H]6O[C@H](CO)OC[C@@]6(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O"}, {"compound_id": 3449328, "pref_name": "2,2-DICHLORO-N-(1-(2,2-DICHLOROCYCLOPROPYL)ETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "RQLQTDYMCOZYRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17Cl4NO/c1-4-10(7(3)12(10,15)16)9(18)17-6(2)8-5-11(8,13)14/h6-8H,4-5H2,1-3H3,(H,17,18)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)C2CC2(Cl)Cl"}, {"compound_id": 3430391, "pref_name": "SWARTZIATRIOSIDE", "inchikey": "RMYDFFXGMJGAGO-SFLLBQKBSA-N", "inchi": "InChI=1S/C47H76O17/c1-42(2)14-16-47(41(57)58)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)62-40-37(64-38-34(55)30(51)24(50)21-59-38)36(32(53)26(20-49)61-40)63-39-35(56)33(54)31(52)25(19-48)60-39/h8,23-40,48-56H,9-21H2,1-7H3,(H,57,58)/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3198712, "pref_name": "DOMOXIN", "inchikey": "IXTXYSAWZICAPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O2/c17-18(10-13-6-2-1-3-7-13)11-14-12-19-15-8-4-5-9-16(15)20-14/h1-9,14H,10-12,17H2", "smiles": "NN(CC1COc2ccccc2O1)Cc3ccccc3"}, {"compound_id": 3200528, "pref_name": "1,7-TETRASILOXANEDIOL, 1,1,3,3,5,5,7,7-OCTAMETHYL-", "inchikey": "VERNMKKMBJGSQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H26O5Si4/c1-14(2,9)11-16(5,6)13-17(7,8)12-15(3,4)10/h9-10H,1-8H3", "smiles": "C[Si](C)(O)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O"}, {"compound_id": 3259317, "pref_name": "3-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]PHENOL", "inchikey": "OFKVNZMFVOPTAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClF3O2/c14-11-6-8(13(15,16)17)4-5-12(11)19-10-3-1-2-9(18)7-10/h1-7,18H", "smiles": "Oc1cccc(Oc2ccc(cc2Cl)C(F)(F)F)c1"}, {"compound_id": 3196744, "pref_name": "CRISMEL", "inchikey": "GIGXYLNNCMPCGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2O4/c1-3-22-17(21)18-23-15-6-4-11(19)8-13(15)10(2)14-9-12(20)5-7-16(14)24-18/h4-10,18H,3H2,1-2H3", "smiles": "CCOC(=O)C1Oc2ccc(Cl)cc2C(C)c3cc(Cl)ccc3O1"}, {"compound_id": 3212384, "pref_name": "PIMELAUTIDE", "inchikey": "BGGBQBAMDUCKFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H52N6O9/c1-3-4-5-6-7-8-9-10-11-15-23(36)32-19(2)27(40)35-22(29(43)44)16-17-24(37)34-21(28(41)42)14-12-13-20(26(31)39)33-25(38)18-30/h19-22H,3-18,30H2,1-2H3,(H2,31,39)(H,32,36)(H,33,38)(H,34,37)(H,35,40)(H,41,42)(H,43,44)", "smiles": "CCCCCCCCCCCC(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(NC(=O)CN)C(N)=O)C(O)=O)C(O)=O"}, {"compound_id": 3436965, "pref_name": "METHYL 2-(HYDROXY(FURAN-2-YL)METHYL)OXIRANE-2-CARBOXYLATE", "inchikey": "WGALOLVQNABXQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O5/c1-12-8(11)9(5-14-9)7(10)6-3-2-4-13-6/h2-4,7,10H,5H2,1H3", "smiles": "COC(=O)C1(CO1)C(O)c2occc2"}, {"compound_id": 3430378, "pref_name": "4-(2-((1H-IMIDAZOL-2-YL)METHYLENE)HYDRAZINYL)-7-CHLOROQUINOLINE ", "inchikey": "FWBXGLILJBMVCT-QGMBQPNBSA-N", "inchi": "InChI=1S/C13H10ClN5/c14-9-1-2-10-11(3-4-15-12(10)7-9)19-18-8-13-16-5-6-17-13/h1-8H,(H,15,19)(H,16,17)/b18-8+", "smiles": "Clc1ccc2c(N\\N=C\\c3ncc[nH]3)ccnc2c1"}, {"compound_id": 3445468, "pref_name": "3ALPHA-17BETA-CINCHOPHYLLINE", "inchikey": "ZOSNISAWXLHCSM-KBFVSZBXSA-N", "inchi": "InChI=1S/C30H34N4O/c1-3-18-17-34-14-12-21-20-7-4-5-8-23(20)32-30(21)26(34)16-19(18)15-25-29-22(11-13-31-25)28-24(33-29)9-6-10-27(28)35-2/h3-10,18-19,25-26,31-33H,1,11-17H2,2H3/t18-,19-,25-,26-/m0/s1", "smiles": "COc1cccc2[nH]c3[C@H](C[C@H]4C[C@@H]5N(CCc6c5[nH]c7ccccc67)C[C@@H]4C=C)NCCc3c12"}, {"compound_id": 3446051, "pref_name": "(S)-4-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)-3-(1-(4-BROMOPHENETHYL)-3-(4-CHLOROPHENYL)UREIDO)-4-OXOBUTANOIC ACID", "inchikey": "KRARSAHINSIBFN-HKYMOOSYSA-N", "inchi": "InChI=1S/C30H36BrClN4O9/c1-30(2)44-26-25(42-3)24(43-28(26)45-30)20(14-22(33)37)35-27(40)21(15-23(38)39)36(13-12-16-4-6-17(31)7-5-16)29(41)34-19-10-8-18(32)9-11-19/h4-11,20-21,24-26,28H,12-15H2,1-3H3,(H2,33,37)(H,34,41)(H,35,40)(H,38,39)/t20-,21-,24-,25+,26-,28-/m0/s1", "smiles": "CO[C@@H]1[C@@H](O[C@H]2OC(C)(C)O[C@@H]12)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)N(CCc3ccc(Br)cc3)C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3211132, "pref_name": "5-CHLORO-2-[2-[4-[(2-CYANOETHYL)ETHYLAMINO]-O-TOLYL]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM CHLORIDE", "inchikey": "WVCKTHFKVZTZHI-UHFFFAOYSA-M", "inchi": "InChI=1/C25H29ClN3.ClH/c1-6-29(15-7-14-27)21-11-8-19(18(2)16-21)9-13-24-25(3,4)22-17-20(26)10-12-23(22)28(24)5;/h8-13,16-17H,6-7,15H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].N#CCCN(C1=CC=C(C=CC2=[N+](C=3C=CC(Cl)=CC3C2(C)C)C)C(=C1)C)CC"}, {"compound_id": 3224090, "pref_name": "3,4-DIMETHOXYAMPHETAMINE", "inchikey": "KAZPHAGSWZTKDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7-8H,6,12H2,1-3H3", "smiles": "CC(CC1=CC(=C(C=C1)OC)OC)N"}, {"compound_id": 3215312, "pref_name": "N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-[ETHYL(2-PHENOXYETHYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "OBMMRQSZTMLKAS-UHFFFAOYSA-N", "inchi": "InChI=1/C24H23BrN6O6/c1-3-29(11-12-37-19-7-5-4-6-8-19)17-9-10-21(22(14-17)26-16(2)32)27-28-24-20(25)13-18(30(33)34)15-23(24)31(35)36/h4-10,13-15H,3,11-12H2,1-2H3,(H,26,32)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CC)CCOC=3C=CC=CC3)C"}, {"compound_id": 3217001, "pref_name": "C15, 10 EO CARBOXYMETHYLATED ACID", "inchikey": "JPZCEFLKTAHSGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H70O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-38-16-17-39-18-19-40-20-21-41-22-23-42-24-25-43-26-27-44-28-29-45-30-31-46-32-33-47-34-35(36)37/h2-34H2,1H3,(H,36,37)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3451572, "pref_name": "3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-(2,4-DIMETHOXYBENZYLIDENE)-2-(PHENYLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "PBWPFLYCZZUTBY-CHNNLWIBSA-N", "inchi": "InChI=1S/C26H22N4O3S/c1-32-19-13-12-17(22(15-19)33-2)14-23-25(31)30(26(34-23)27-18-8-4-3-5-9-18)16-24-28-20-10-6-7-11-21(20)29-24/h3-15H,16H2,1-2H3,(H,28,29)/b23-14+,27-26-", "smiles": "COc1ccc(\\C=C/2\\S\\C(=N/c3ccccc3)\\N(Cc4nc5ccccc5[nH]4)C2=O)c(OC)c1"}, {"compound_id": 3204447, "pref_name": "2-INDOLINONE, 1-METHYL-", "inchikey": "RSQUAQMIGSMNNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3", "smiles": "CN1C(=O)CC2=CC=CC=C21"}, {"compound_id": 3238334, "pref_name": "PYRIDINE, 2-CHLORO-5-(TRIFLUOROMETHYL)-", "inchikey": "JFZJMSDDOOAOIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClF3N/c7-5-2-1-4(3-11-5)6(8,9)10/h1-3H", "smiles": "FC(F)(F)c1ccc(Cl)nc1"}, {"compound_id": 3460954, "pref_name": "BETA-NOOTKATOL", "inchikey": "GFNWRKNVTHDNPV-UXOAXIEHSA-N", "inchi": "InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14+,15+/m1/s1", "smiles": "C[C@@H]1C[C@H](O)C=C2CC[C@H](C[C@@]12C)C(=C)C"}, {"compound_id": 3240077, "pref_name": "2,4(1H,3H)-PYRIMIDINEDIONE, 5-IODO-", "inchikey": "KSNXJLQDQOIRIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)", "smiles": "Ic1c[nH]c(=O)[nH]c1=O"}, {"compound_id": 3208295, "pref_name": "DECANEDINITRILE", "inchikey": "DFJYZCUIKPGCSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-8H2", "smiles": "N#CCCCCCCCCC#N"}, {"compound_id": 3211432, "pref_name": "TOLFAMIDE", "inchikey": "NTZDIRFODDGCIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N3O2P/c1-6-4-2-3-5-7(6)8(12)11-14(9,10)13/h2-5H,1H3,(H5,9,10,11,12,13)", "smiles": "Cc1ccccc1C(=O)N[P](N)(N)=O"}, {"compound_id": 2124503, "pref_name": "LITHIUM CITRATE", "inchikey": "WJSIUCDMWSDDCE-UHFFFAOYSA-K", "inchi": "InChI=1S/C6H8O7.3Li/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3", "smiles": "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+]"}, {"compound_id": 3445365, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 2-NITROBENZOATE", "inchikey": "KNFZWJFFVQAAFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O6/c20-15-11-5-1-2-6-12(11)16(21)18(15)9-10-25-17(22)13-7-3-4-8-14(13)19(23)24/h1-8H,9-10H2", "smiles": "[O-][N+](=O)c1ccccc1C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3261061, "pref_name": "N-CARBAMOTHIOYL-2-METHYLPROPANAMIDE", "inchikey": "QDAGIMDDJUTAFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2OS/c1-3(2)4(8)7-5(6)9/h3H,1-2H3,(H3,6,7,8,9)", "smiles": "CC(C)C(=O)NC(N)=S"}, {"compound_id": 3255203, "pref_name": "AUROTHIOMALATE", "inchikey": "XJHSMFDIQHVMCY-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1", "smiles": "[Au+].OC(=O)CC([S-])C(O)=O"}, {"compound_id": 3452731, "pref_name": "3-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)PROPAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "XLHXVUARQOLBHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H39N3O.3ClH/c23-14-11-16-25-19-17-24(18-20-25)15-9-4-2-1-3-5-10-21-26-22-12-7-6-8-13-22;;;/h6-8,12-13H,1-5,9-11,14-21,23H2;3*1H", "smiles": "Cl.Cl.Cl.NCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1"}, {"compound_id": 3250941, "pref_name": "ESPROQUIN", "inchikey": "YKKQKMDOWYCXEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NOS/c1-2-17(16)11-5-9-15-10-8-13-6-3-4-7-14(13)12-15/h3-4,6-7H,2,5,8-12H2,1H3", "smiles": "[H+].[Cl-].CC[S](=O)CCCN1CCc2ccccc2C1"}, {"compound_id": 3226739, "pref_name": "NONYL DIHYDROGEN PHOSPHATE", "inchikey": "WYAKJXQRALMWPB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21O4P/c1-2-3-4-5-6-7-8-9-13-14(10,11)12/h2-9H2,1H3,(H2,10,11,12)", "smiles": "O=P(O)(O)OCCCCCCCCC"}, {"compound_id": 3197066, "pref_name": "CYCLOOCTANE", "inchikey": "WJTCGQSWYFHTAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2", "smiles": "C1CCCCCCC1"}, {"compound_id": 3123069, "pref_name": "FOSCLEVUDINE ALAFENAMIDE", "inchikey": "FTMNZJASLMPPNW-MHFVGYLCSA-N", "inchi": "InChI=1S/C22H29FN3O9P/c1-12(2)33-21(29)14(4)25-36(31,35-15-8-6-5-7-9-15)32-11-16-18(27)17(23)20(34-16)26-10-13(3)19(28)24-22(26)30/h5-10,12,14,16-18,20,27H,11H2,1-4H3,(H,25,31)(H,24,28,30)/t14-,16-,17+,18-,20-,36-/m0/s1", "smiles": "Cc1cn([C@H]2O[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@H](O)[C@H]2F)c(=O)[nH]c1=O"}, {"compound_id": 3208769, "pref_name": "2-(3-CHLOROPHENYL)-4-[[5-(ETHYLSULPHONYL)-2-HYDROXYPHENYL]AZO]-2,4-DIHYDRO-5-METHYL-3H-PYRAZOL-3-ONE", "inchikey": "ZPRGZCDOVOUNJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17ClN4O4S/c1-3-28(26,27)14-7-8-16(24)15(10-14)20-21-17-11(2)22-23(18(17)25)13-6-4-5-12(19)9-13/h4-10,17,24H,3H2,1-2H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC(=CC=C2O)S(=O)(=O)CC)C=3C=CC=C(Cl)C3"}, {"compound_id": 3242381, "pref_name": "BROMOCHLOROMETHANE", "inchikey": "JPOXNPPZZKNXOV-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2BrCl/c2-1-3/h1H2", "smiles": "ClCBr"}, {"compound_id": 3446113, "pref_name": "4-BENZOYL-1-(4-DIETHYLCARBAMOYL-PHENYL)-5-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID DIETHYLAMIDE", "inchikey": "NVGOQUDLZQOQEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H34N4O3/c1-5-34(6-2)31(38)25-19-21-26(22-20-25)36-29(23-15-11-9-12-16-23)27(30(37)24-17-13-10-14-18-24)28(33-36)32(39)35(7-3)8-4/h9-22H,5-8H2,1-4H3", "smiles": "CCN(CC)C(=O)c1ccc(cc1)n2nc(C(=O)N(CC)CC)c(C(=O)c3ccccc3)c2c4ccccc4"}, {"compound_id": 3438721, "pref_name": "3-BROMO-7-METHOXY-4-{[(4-METHYL-2-OXO-2H-CHROMEN-7-YL)AMINO]METHYL}-2H-CHROMEN-2-ONE", "inchikey": "NANFIQVJPULJKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16BrNO5/c1-11-7-19(24)27-17-8-12(3-5-14(11)17)23-10-16-15-6-4-13(26-2)9-18(15)28-21(25)20(16)22/h3-9,23H,10H2,1-2H3", "smiles": "COc1ccc2C(=C(Br)C(=O)Oc2c1)CNc3ccc4C(=CC(=O)Oc4c3)C"}, {"compound_id": 3193889, "pref_name": "2-PROPENAMIDE, N-[3-[(ACETYLOXY)IMINO]-1,1-DIMETHYLBUTYL]-", "inchikey": "CMQFEJDEGKLHGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O3/c1-6-10(15)12-11(4,5)7-8(2)13-16-9(3)14/h6H,1,7H2,2-5H3,(H,12,15)", "smiles": "CC(=O)O/N=C(C)/CC(C)(C)NC(=O)C=C"}, {"compound_id": 2123416, "pref_name": "CHLOROQUINE PHOSPHATE", "inchikey": "QKICWELGRMTQCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3.2H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;2*1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*(H3,1,2,3,4)", "smiles": "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O"}, {"compound_id": 3447403, "pref_name": "(E/Z)-(2-((2,3-DIMETHYLPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "LVZQKOFQMLCPAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-14-7-6-10-19(15(14)2)24-13-16-8-4-5-9-17(16)20(22-23-3)18-11-12-25-21-18/h4-12H,13H2,1-3H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3cccc(C)c3C"}, {"compound_id": 3438580, "pref_name": "8-(3-(3,4-DIHYDROISOQUINOLIN-2(1H)-YL)PROPYL)-1,3-DIMETHYL-7-PHENYL-1H-IMIDAZO[1,2-F]PURINE-2,4(3H,8H)-DIONE", "inchikey": "ULEYHDIUHCKJRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N6O2/c1-29-24-23(25(34)30(2)27(29)35)33-18-22(20-10-4-3-5-11-20)32(26(33)28-24)15-8-14-31-16-13-19-9-6-7-12-21(19)17-31/h3-7,9-12,18H,8,13-17H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3n(CCCN4CCc5ccccc5C4)c(cn3c2C1=O)c6ccccc6"}, {"compound_id": 3203552, "pref_name": "A-[2-(DIMETHYLAMINO)-1-METHYLETHYL]-A-PHENYLPHENETHYL ALCOHOL", "inchikey": "INTCGJHAECYOBW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H25NO/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3", "smiles": "OC(C=1C=CC=CC1)(CC=2C=CC=CC2)C(C)CN(C)C"}, {"compound_id": 3219523, "pref_name": "GELSEMINE", "inchikey": "NFYYATWFXNPTRM-ZIWPNRSCSA-N", "inchi": "InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13?,15?,16?,17-,19-,20-/m0/s1", "smiles": "CN1C[C@@]2(C=C)C3CC4OCC3C1[C@@H]2[C@@]41C(=O)Nc2ccccc12"}, {"compound_id": 3194959, "pref_name": "3-[(AMINOIMINOMETHYL)THIO]PROPANESULPHONIC ACID", "inchikey": "MQLJIOAPXLAGAP-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10N2O3S2/c5-4(6)10-2-1-3-11(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)", "smiles": "O=S(=O)(O)CCCSC(=N)N"}, {"compound_id": 3220271, "pref_name": "3,3',3'',3'''-(((3-HYDROXYPROPYL)IMINO)BIS(ETHYLENENITRILO))TETRAPROPANOL", "inchikey": "VGXGNFMEUOMDAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H43N3O5/c23-15-1-6-20(7-2-16-24)11-13-22(10-5-19-27)14-12-21(8-3-17-25)9-4-18-26/h23-27H,1-19H2", "smiles": "OCCCN(CCCO)CCN(CCCO)CCN(CCCO)CCCO"}, {"compound_id": 3460452, "pref_name": "N-(6-((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)PYRIDIN-3-YL)PYRAZINE-2-CARBOXAMI-DE", "inchikey": "WEZYXRPIBHJFDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N4O4/c1-12-8-19(25)28-17-9-14(3-4-15(12)17)27-18-5-2-13(10-23-18)24-20(26)16-11-21-6-7-22-16/h2-11H,1H3,(H,24,26)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)c4cnccn4)cn3)ccc12"}, {"compound_id": 3239623, "pref_name": "VINYL 2,2,5,5-TETRAMETHYLHEXANOATE", "inchikey": "KHRVSSXNHCFXGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-7-14-10(13)12(5,6)9-8-11(2,3)4/h7H,1,8-9H2,2-6H3", "smiles": "CC(C)(C)CCC(C)(C)C(=O)OC=C"}, {"compound_id": 3249390, "pref_name": "DIMETHYL((2-OXOCYCLOHEXYL)METHYL)AMMONIUM CHLORIDE", "inchikey": "CLVHTSWMNNSUSH-UHFFFAOYSA-N", "smiles": "Cl.CN(C)CC1CCCCC1=O"}, {"compound_id": 3459554, "pref_name": "6-(2-MORPHOLINOETHYL)-5H-DIBENZO[C,E]AZEPINE-5,7(6H)-DIONE", "inchikey": "LOVXWEBQXQQNGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3/c23-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(24)22(19)10-9-21-11-13-25-14-12-21/h1-8H,9-14H2", "smiles": "O=C1N(CCN2CCOCC2)C(=O)c3ccccc3c4ccccc14"}, {"compound_id": 3440408, "pref_name": "(E)-METHYL 2-(2-((4-CHLORO-2-((E)-3-(4-METHOXYPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "ZOBIDWJAWDBINK-JNCBKRJHSA-N", "inchi": "InChI=1S/C28H25ClO6/c1-32-18-25(28(31)34-3)23-7-5-4-6-20(23)17-35-27-15-11-21(29)16-24(27)26(30)14-10-19-8-12-22(33-2)13-9-19/h4-16,18H,17H2,1-3H3/b14-10+,25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(Cl)cc2C(=O)\\C=C\\c3ccc(OC)cc3"}, {"compound_id": 3445512, "pref_name": "4-[3-(4-CHLOROPHENYL)-5-(2,5-DIHYDROXYPHENYL)PYRAZOL-1-YL]BENZENESULFONAMIDE", "inchikey": "KAIDEVVTQJWUKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClN3O4S/c22-14-3-1-13(2-4-14)19-12-20(18-11-16(26)7-10-21(18)27)25(24-19)15-5-8-17(9-6-15)30(23,28)29/h1-12,26-27H,(H2,23,28,29)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(cc2c3cc(O)ccc3O)c4ccc(Cl)cc4"}, {"compound_id": 3448466, "pref_name": "(E/Z)-(2-FLUOROPHENYL)(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "UWSAWGMPRUXOIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F4N2O2/c1-28-27-20(17-8-4-5-9-18(17)22)16-7-3-2-6-14(16)13-29-19-11-10-15(12-26-19)21(23,24)25/h2-12H,13H2,1H3", "smiles": "CO\\N=C(\\c1ccccc1F)/c2ccccc2COc3ccc(cn3)C(F)(F)F"}, {"compound_id": 3241142, "pref_name": "(+)-DIHYDROCHOLESTEROL", "inchikey": "QYIXCDOBOSTCEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3", "smiles": "CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3234374, "pref_name": "CERIUM TRIS(2-METHYL-2-PROPYLHEXANOATE)", "inchikey": "YGTGPDBRUFALCC-UHFFFAOYSA-K", "inchi": "InChI=1/3C10H20O2.Ce/c3*1-4-6-8-10(3,7-5-2)9(11)12;/h3*4-8H2,1-3H3,(H,11,12);/q;;;+3/p-3", "smiles": "[Ce+3].O=C([O-])C(C)(CCC)CCCC.O=C([O-])C(C)(CCC)CCCC.O=C([O-])C(C)(CCC)CCCC"}, {"compound_id": 3220126, "pref_name": "N-(2-AMINOETHYL)-N'-[3-(TRIMETHOXYSILYL)PROPYL]ETHYLENEDIAMINE", "inchikey": "NHBRUUFBSBSTHM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H27N3O3Si/c1-14-17(15-2,16-3)10-4-6-12-8-9-13-7-5-11/h12-13H,4-11H2,1-3H3", "smiles": "O(C)[Si](OC)(OC)CCCNCCNCCN"}, {"compound_id": 2321980, "pref_name": "AST-487", "inchikey": "ODPGGGTTYSGTGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)", "smiles": "CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1"}, {"compound_id": 3238273, "pref_name": "OXACYCLOHEXADECANE-2,13-DIONE", "inchikey": "QFRZEGADDLNLLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2", "smiles": "O=C1CCCCCCCCCCC(=O)OCCC1"}, {"compound_id": 3435007, "pref_name": "N-(6-(4-CHLOROBENZYLOXY)PYRIDAZIN-3-YLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "YVUKOHNZPNODDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClF2N4O3/c20-12-6-4-11(5-7-12)10-29-16-9-8-15(25-26-16)23-19(28)24-18(27)17-13(21)2-1-3-14(17)22/h1-9H,10H2,(H2,23,24,25,27,28)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(OCc3ccc(Cl)cc3)nn2"}, {"compound_id": 3240529, "pref_name": "MORPHOLINE, 4-(1-CYCLOPENTEN-1-YL)-", "inchikey": "VAPOFMGACKUWCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO/c1-2-4-9(3-1)10-5-7-11-8-6-10/h3H,1-2,4-8H2", "smiles": "C1CC=C(C1)N1CCOCC1"}, {"compound_id": 3232842, "pref_name": "DIETHYL PIMELATE", "inchikey": "LKKOGZVQGQUVHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-3-14-10(12)8-6-5-7-9-11(13)15-4-2/h3-9H2,1-2H3", "smiles": "CCOC(=O)CCCCCC(=O)OCC"}, {"compound_id": 2125834, "pref_name": "ARFORMOTEROL", "inchikey": "BPZSYCZIITTYBL-YJYMSZOUSA-N", "inchi": "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1", "smiles": "COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1"}, {"compound_id": 3205126, "pref_name": "BUT-2-ENE-1,4-DIOL", "inchikey": "ORTVZLZNOYNASJ-OWOJBTEDSA-N", "smiles": "C(C=CCO)O"}, {"compound_id": 3427674, "pref_name": "2-(4-(3-(4-(2-(PROPYLTHIO)PHENYL)PIPERAZIN-1-YL)PROPOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "YEBWFZBYQOGEEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34N4OS/c1-2-22-35-28-11-6-5-10-27(28)33-19-17-32(18-20-33)16-7-21-34-24-14-12-23(13-15-24)29-30-25-8-3-4-9-26(25)31-29/h3-6,8-15H,2,7,16-22H2,1H3,(H,30,31)", "smiles": "CCCSc1ccccc1N2CCN(CCCOc3ccc(cc3)c4nc5ccccc5[nH]4)CC2"}, {"compound_id": 3447882, "pref_name": "VENTILOQUINONE A", "inchikey": "QKLVHWJTSFVTRV-NKWVEPMBSA-N", "inchi": "InChI=1S/C17H16O7/c1-6-4-8-9(7(2)24-6)13(19)11-10(12(8)18)14(20)16-17(15(11)21-3)23-5-22-16/h6-7,20H,4-5H2,1-3H3/t6-,7+/m0/s1", "smiles": "COc1c2OCOc2c(O)c3C(=O)C4=C([C@@H](C)O[C@@H](C)C4)C(=O)c13"}, {"compound_id": 3235196, "pref_name": "QUISQUALIC ACID", "inchikey": "ASNFTDCKZKHJSW-REOHCLBHSA-N", "inchi": "InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1", "smiles": "N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O"}, {"compound_id": 3213081, "pref_name": "3-CHLORO-9H-THIOXANTHEN-9-ONE", "inchikey": "WIRJDTJTGNEUAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7ClOS/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7H", "smiles": "Clc1ccc2c(sc3c(cccc3)c2=O)c1"}, {"compound_id": 3258046, "pref_name": "METHYL 3,3-DIMETHYLBICYCLO[2.2.1]HEPTANE-2-CARBOXYLATE", "inchikey": "RIRHRDQSVNKELB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-11(2)8-5-4-7(6-8)9(11)10(12)13-3/h7-9H,4-6H2,1-3H3", "smiles": "O=C(OC)C1C2CCC(C2)C1(C)C"}, {"compound_id": 3456282, "pref_name": "O-4-ALLYL-2-METHOXYPHENYL O-ETHYL O-HYDROGEN PHOSPHOROTHIOATE", "inchikey": "QTEAIKCDZITNLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17O4PS/c1-4-6-10-7-8-11(12(9-10)14-3)16-17(13,18)15-5-2/h4,7-9H,1,5-6H2,2-3H3,(H,13,18)", "smiles": "CCOP(=S)(O)Oc1ccc(CC=C)cc1OC"}, {"compound_id": 3208200, "pref_name": "BENZENEACETIC ACID, CYCLOHEXYL ESTER", "inchikey": "MNEAZOGMEQUJER-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O2/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2", "smiles": "O=C(Cc1ccccc1)OC2CCCCC2"}, {"compound_id": 3201838, "pref_name": "1H-PYRROLE, 2,5-DIHYDRO-", "inchikey": "JVQIKJMSUIMUDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2", "smiles": "C1NCC=C1"}, {"compound_id": 3225278, "pref_name": "BENZENEMETHANAMINE, 2,4-DICHLORO-", "inchikey": "SJUKJZSTBBSGHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2", "smiles": "NCc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3429541, "pref_name": "5-CHLORO-7-METHYL-1H-INDOLE-2,3-DIONE ", "inchikey": "LDFQLYHDZZPAGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO2/c1-4-2-5(10)3-6-7(4)11-9(13)8(6)12/h2-3H,1H3,(H,11,12,13)", "smiles": "Cc1cc(Cl)cc2C(=O)C(=O)Nc12"}, {"compound_id": 3224868, "pref_name": "HEXANE, 1,1'-[ETHYLIDENEBIS(OXY)]BIS-", "inchikey": "VSFOOCQEJQKBSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h14H,4-13H2,1-3H3", "smiles": "CCCCCCOC(C)OCCCCCC"}, {"compound_id": 3199142, "pref_name": "2-CHLOROBENZOTHIAZOL-4-OL", "inchikey": "SVGBAVVCBYGVCS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4ClNOS/c8-7-9-6-4(10)2-1-3-5(6)11-7/h1-3,10H", "smiles": "ClC1=NC=2C(O)=CC=CC2S1"}, {"compound_id": 3192949, "pref_name": "ETHYL N-[[1-(ISOPROPYL)CYCLOHEPTYL]CARBONYL]GLYCINATE", "inchikey": "MUAYLFNSIRHNHP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H27NO3/c1-4-19-13(17)11-16-14(18)15(12(2)3)9-7-5-6-8-10-15/h12H,4-11H2,1-3H3,(H,16,18)", "smiles": "O=C(OCC)CNC(=O)C1(CCCCCC1)C(C)C"}, {"compound_id": 3446829, "pref_name": "HEXADECANOIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER", "inchikey": "BWKIMRRHTHXCQI-UIIGQQCMSA-N", "inchi": "InChI=1S/C42H50N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-37(45)51-41-29-24-35-34(49-26-50-35)23-28(29)38(39-30(41)25-48-42(39)46)27-21-33-40(36(22-27)47-2)44-32-19-17-16-18-31(32)43-33/h16-19,21-24,30,38-39,41H,3-15,20,25-26H2,1-2H3/t30-,38+,39-,41+/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c4nc5ccccc5nc4c3)c6cc7OCOc7cc16"}, {"compound_id": 3445801, "pref_name": "N-(3,4-DICHLORO-BENZYL)-N-[3-(4-OXO-4H-BENZOPYRANE-2-YL)BENZYL]-3-PHENYLACRYLAMIDE", "inchikey": "BRFHGSSDQZXAPB-JQIJEIRASA-N", "inchi": "InChI=1S/C32H23Cl2NO3/c33-27-15-13-24(18-28(27)34)21-35(32(37)16-14-22-7-2-1-3-8-22)20-23-9-6-10-25(17-23)31-19-29(36)26-11-4-5-12-30(26)38-31/h1-19H,20-21H2/b16-14+", "smiles": "Clc1ccc(CN(Cc2cccc(c2)C3=CC(=O)c4ccccc4O3)C(=O)\\C=C\\c5ccccc5)cc1Cl"}, {"compound_id": 3246450, "pref_name": "DIBENZO[A,C]ACRIDINE", "inchikey": "GUZBPGZOTDAWBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13N/c1-6-12-20-14(7-1)13-19-17-10-3-2-8-15(17)16-9-4-5-11-18(16)21(19)22-20/h1-13H", "smiles": "c1ccc2nc3c4ccccc4c5ccccc5c3cc2c1"}, {"compound_id": 3450802, "pref_name": "2-(2-ISOPROPYL-5-METHYL-PHENOXY)-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "XXYTXMWZTORQFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19O3PS/c1-12(2)15-9-8-13(3)10-17(15)20-21(22)18-11-14-6-4-5-7-16(14)19-21/h4-10,12H,11H2,1-3H3", "smiles": "CC(C)c1ccc(C)cc1OP2(=S)OCc3ccccc3O2"}, {"compound_id": 3247972, "pref_name": "1-[3-(4-{3-CHLORO-4-HYDROXY-7-OXABICYCLO[4.1.0]HEPTA-2,4-DIEN-1-YL}PIPERAZIN-1-YL)PROPYL]-3-ETHYL-4-(2-PHENOXYETHYL)-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-5-ONE", "inchikey": "KOPPHSPBFWSOBD-RDGATRHJSA-N", "inchi": "InChI=1S/C25H32ClN5O4/c1-2-23-27-31(24(33)30(23)15-16-34-19-7-4-3-5-8-19)10-6-9-28-11-13-29(14-12-28)25-18-20(26)21(32)17-22(25)35-25/h3-5,7-8,17-18,22,32H,2,6,9-16H2,1H3/t22-,25+/m1/s1", "smiles": "CCc1nn(CCCN2CCN(CC2)[C@]23C=C(C(=C[C@H]2O3)O)Cl)c(=O)n1CCOc1ccccc1"}, {"compound_id": 3448390, "pref_name": "S,S'-2-((DIMETHYLAMINO)METHYL)PROPANE-1,3-DIYL BIS(ISOPROPYLCARBAMOTHIOATE)", "inchikey": "ROWZFPOPBSGDRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29N3O2S2/c1-10(2)15-13(18)20-8-12(7-17(5)6)9-21-14(19)16-11(3)4/h10-12H,7-9H2,1-6H3,(H,15,18)(H,16,19)", "smiles": "CC(C)NC(=O)SCC(CSC(=O)NC(C)C)CN(C)C"}, {"compound_id": 3217714, "pref_name": "UNII-VG463BM9RL COMPONENT DTJQBBHYRQYDEG-RLHIPHHXSA-N", "inchikey": "DTJQBBHYRQYDEG-RLHIPHHXSA-N", "inchi": "InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14-,15+,20+,22-/m0/s1", "smiles": "COCC[C@@H]1C[C@H]2C[C@@]3(c4c(CCN(C2)[C@H]13)c1ccccc1[nH]4)C(=O)OC"}, {"compound_id": 2125104, "pref_name": "PYRVINIUM PAMOATE", "inchikey": "OOPDAHSJBRZRPH-UHFFFAOYSA-L", "inchi": "InChI=1S/2C26H28N3.C23H16O6/c2*1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h2*6-18H,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q2*+1;/p-2", "smiles": "Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O"}, {"compound_id": 3438322, "pref_name": "3-ACETYL-2,5-BIS(4-FLUOROPHENYL)-2,3-DIHYDRO-1,3,4-OXADIAZOLE", "inchikey": "JXVGJYKOJJIDSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12F2N2O2/c1-10(21)20-16(12-4-8-14(18)9-5-12)22-15(19-20)11-2-6-13(17)7-3-11/h2-9,16H,1H3", "smiles": "CC(=O)N1N=C(OC1c2ccc(F)cc2)c3ccc(F)cc3"}, {"compound_id": 3209010, "pref_name": "CYCLOHEPT-2-EN-1-ONE", "inchikey": "WZCRDVTWUYLPTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h3,5H,1-2,4,6H2", "smiles": "O=C1CCCCC=C1"}, {"compound_id": 3205532, "pref_name": "N-(2-((2-AMINOETHYL)AMINO)ETHYL)-N-DODECYLGLYCINE", "inchikey": "XBBCNNLBNDCZKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-15-21(17-18(22)23)16-14-20-13-12-19/h20H,2-17,19H2,1H3,(H,22,23)", "smiles": "CCCCCCCCCCCCN(CCNCCN)CC(=O)O"}, {"compound_id": 3444842, "pref_name": "2-(4-(2,3-BIS(4-METHOXYPHENYL)-3-OXOPROP-1-ENYL)PHENOXY)-N-DODECYLACETAMIDE", "inchikey": "MUGXXISSAKECAV-ROMHNNFLSA-N", "inchi": "InChI=1S/C37H47NO5/c1-4-5-6-7-8-9-10-11-12-13-26-38-36(39)28-43-34-20-14-29(15-21-34)27-35(30-16-22-32(41-2)23-17-30)37(40)31-18-24-33(42-3)25-19-31/h14-25,27H,4-13,26,28H2,1-3H3,(H,38,39)/b35-27+", "smiles": "CCCCCCCCCCCCNC(=O)COc1ccc(\\C=C(\\C(=O)c2ccc(OC)cc2)/c3ccc(OC)cc3)cc1"}, {"compound_id": 3431930, "pref_name": "N-(5-CHLORO-2-PYRIDYL)PHTHALIMIDE ", "inchikey": "XNQAHKGAKUEWGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7ClN2O2/c14-8-5-6-11(15-7-8)16-12(17)9-3-1-2-4-10(9)13(16)18/h1-7H", "smiles": "Clc1ccc(nc1)N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3193767, "pref_name": "PREZATIDE COPPER ACETATE", "inchikey": "MVORZMQFXBLMHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)", "smiles": "[Cu++].CC(O)=O.CC(O)=O.NCCCCC(NC(=O)C(Cc1[nH]cnc1)NC(=O)CN)C([O-])=O.NCCCCC(NC(=O)C(Cc2[nH]cnc2)[N-]C(=O)CN)C([O-])=O.[H+]"}, {"compound_id": 3429295, "pref_name": "6-(3-CHLORO-2-FLUOROBENZYL)-1-((2S)-1-HYDROXY-3-METHYLBUTAN-2-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "GKPAWDQEYZGYEO-LJQANCHMSA-N", "inchi": "InChI=1S/C22H21ClFNO4/c1-12(2)19(11-26)25-10-16(22(28)29)21(27)15-9-13(6-7-18(15)25)8-14-4-3-5-17(23)20(14)24/h3-7,9-10,12,19,26H,8,11H2,1-2H3,(H,28,29)/t19-/m1/s1", "smiles": "CC(C)[C@@H](CO)N1C=C(C(=O)O)C(=O)c2cc(Cc3cccc(Cl)c3F)ccc12"}, {"compound_id": 3431316, "pref_name": "SID3715879 ", "inchikey": "AQOCOHSUICOLQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3/c1-2-12-8-6-4-3-5-7(8)11-9(12)10/h3-6H,2H2,1H3,(H2,10,11)", "smiles": "CCn1c(N)nc2ccccc12"}, {"compound_id": 3212436, "pref_name": "N,N'-BIS(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)TEREPHTHALDIAMIDE", "inchikey": "SZIMOAXVGHVBAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H20N2O6/c39-31-21-7-1-3-9-23(21)33(41)29-25(31)11-5-13-27(29)37-35(43)19-15-17-20(18-16-19)36(44)38-28-14-6-12-26-30(28)34(42)24-10-4-2-8-22(24)32(26)40/h1-18H,(H,37,43)(H,38,44)", "smiles": "O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O"}, {"compound_id": 3449251, "pref_name": "N-(4-CHLOROBENZYL)-N-(4-METHYL-6-PROPYL-1,3,5-TRIAZIN-2-YL)FORMAMIDE", "inchikey": "MMOUOMNVSSJFCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4O/c1-3-4-14-17-11(2)18-15(19-14)20(10-21)9-12-5-7-13(16)8-6-12/h5-8,10H,3-4,9H2,1-2H3", "smiles": "CCCc1nc(C)nc(n1)N(Cc2ccc(Cl)cc2)C=O"}, {"compound_id": 3246739, "pref_name": "CLAZURIL", "inchikey": "QUUTUGLQZLNABV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10Cl2N4O2/c18-11-3-1-10(2-4-11)14(8-20)13-6-5-12(7-15(13)19)23-17(25)22-16(24)9-21-23/h1-7,9,14H,(H,22,24,25)", "smiles": "Clc1ccc(cc1)C(C#N)c1ccc(cc1Cl)-n1ncc(=O)[nH]c1=O"}, {"compound_id": 3444984, "pref_name": "1-(5-METHYLFURAN-2-YL)-3-(2,4,6-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "PKGFUWUQLQBXNK-VOTSOKGWSA-N", "inchi": "InChI=1S/C17H18O5/c1-11-5-8-15(22-11)14(18)7-6-13-16(20-3)9-12(19-2)10-17(13)21-4/h5-10H,1-4H3/b7-6+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2oc(C)cc2)c(OC)c1"}, {"compound_id": 3204121, "pref_name": "TRISODIUM 4-AMINO-5-HYDROXY-3-[(4-NITROPHENYL)AZO]-6-[(3-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "BBZIESZOMSQAAG-UHFFFAOYSA-K", "inchi": "InChI=1/C22H16N6O12S3.3Na/c23-19-18-11(8-16(42(35,36)37)20(19)26-24-12-4-6-14(7-5-12)28(30)31)9-17(43(38,39)40)21(22(18)29)27-25-13-2-1-3-15(10-13)41(32,33)34;;;/h1-10,29H,23H2,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC4=CC=CC(=C4)S(=O)(=O)[O-])=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1"}, {"compound_id": 3434443, "pref_name": "MUNRONOID L", "inchikey": "SYCZDZIBDLEPHB-KKXJEFAESA-N", "inchi": "InChI=1S/C32H42O9/c1-17(33)38-25-14-24-31(7,22-10-9-21(30(22,25)6)20-11-12-37-16-20)26(39-18(2)34)13-23-29(4,5)41-28(36)15-27(32(23,24)8)40-19(3)35/h10-12,16,21,23-27H,9,13-15H2,1-8H3/t21-,23-,24-,25-,26+,27-,30-,31-,32-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)[C@H](CC(=O)OC(C)(C)[C@@H]3C[C@@H](OC(=O)C)[C@@]2(C)C4=CC[C@@H](c5cocc5)[C@]14C)OC(=O)C"}, {"compound_id": 3215651, "pref_name": "CETOCYCLINE", "inchikey": "IRCLZBUBOWPFCH-ONJZCGHCSA-N", "inchi": "InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-27,30H,6,23H2,1-3H3/t12-,16+,22+/m0/s1", "smiles": "Cc1ccc2c(c3c(c(c2c1O)O)C(=O)[C@]4([C@@H](C3)[C@H](C(=C(C4=O)C(=O)C)O)N)O)C"}, {"compound_id": 3243800, "pref_name": "N,N'-ETHYLENEBIS-D-GLUCONAMIDE", "inchikey": "UYCIRQBRYNXQBW-TWOHWVPZSA-N", "inchi": "InChI=1S/C14H28N2O12/c17-3-5(19)7(21)9(23)11(25)13(27)15-1-2-16-14(28)12(26)10(24)8(22)6(20)4-18/h5-12,17-26H,1-4H2,(H,15,27)(H,16,28)/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3451855, "pref_name": "2-FURAN-2-YL-3-(2-PIPERAZIN-1-YLETHYL)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "LAAWHFQJELUQTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O2S/c17-12-10-19-13(11-2-1-9-18-11)16(12)8-7-15-5-3-14-4-6-15/h1-2,9,13-14H,3-8,10H2", "smiles": "O=C1CSC(N1CCN2CCNCC2)c3occc3"}, {"compound_id": 3429748, "pref_name": "N-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)-N-ETHYLETHANAMINE ", "inchikey": "WVXRYEWVSGIEJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21BrClNO/c1-3-21(4-2)12-15-11-16(19)7-10-18(15)22-13-14-5-8-17(20)9-6-14/h5-11H,3-4,12-13H2,1-2H3", "smiles": "CCN(CC)Cc1cc(Br)ccc1OCc2ccc(Cl)cc2"}, {"compound_id": 3447429, "pref_name": "(E/Z)-(2-(BENZYLOXY)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "MNXHZUNPQZCVEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3/c1-21-20-18(16-11-12-23-19-16)15-9-5-6-10-17(15)22-13-14-7-3-2-4-8-14/h2-12H,13H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2OCc3ccccc3"}, {"compound_id": 3197953, "pref_name": "BENZENESULFONIC ACID, DODECYL-, COMPD. WITH4,4-DIMETHYLOXAZOLIDINE (1:1)", "inchikey": "RZJHMXNKJSOXRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O3S.C5H11NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-5(2)3-7-4-6-5/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6H,3-4H2,1-2H3", "smiles": "CC1(C)COCN1.CCCCCCCCCCCCC1=C(C=CC=C1)S(O)(=O)=O"}, {"compound_id": 3221544, "pref_name": "DODEC-2-ENYLSUCCINIC ACID", "inchikey": "VAHSVKWHLFZJMH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18/h10-11,14H,2-9,12-13H2,1H3,(H,17,18)(H,19,20)", "smiles": "O=C(O)CC(C(=O)O)CC=CCCCCCCCCC"}, {"compound_id": 3210012, "pref_name": "BETA-PROPIOLACTONE", "inchikey": "VEZXCJBBBCKRPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2", "smiles": "O=C1CCO1"}, {"compound_id": 3446018, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL PYRIDINE-2-CARBOXYLATE", "inchikey": "VXEXFIIXBOBHEG-JKZNWJFHSA-N", "inchi": "InChI=1S/C46H50N2O14/c1-24-30(60-42(56)35(52)34(27-15-9-7-10-16-27)48-40(54)28-17-11-8-12-18-28)22-46(57)39(61-41(55)29-19-13-14-20-47-29)37-44(6,31(51)21-32-45(37,23-58-32)62-26(3)50)38(53)36(59-25(2)49)33(24)43(46,4)5/h7-20,30-32,34-37,39,51-52,57H,21-23H2,1-6H3,(H,48,54)/t30-,31-,32+,34-,35+,36+,37-,39-,44+,45-,46+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccn4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3259203, "pref_name": "4,6-BIS(ALLYLOXY)-N-BUTYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "PUGZOQMKGQYAGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N4O2/c1-4-7-8-14-11-15-12(18-9-5-2)17-13(16-11)19-10-6-3/h5-6H,2-4,7-10H2,1H3,(H,14,15,16,17)", "smiles": "CCCCNc1nc(OCC=C)nc(OCC=C)n1"}, {"compound_id": 3250452, "pref_name": "(2-METHYLLACTOYL)SULPHAMIC ACID", "inchikey": "FOQPUOMVBLGTEI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NO5S/c1-4(2,7)3(6)5-11(8,9)10/h7H,1-2H3,(H,5,6)(H,8,9,10)", "smiles": "O=C(NS(=O)(=O)O)C(O)(C)C"}, {"compound_id": 3254752, "pref_name": "M-(1-PYRROLIDINYL)PHENOL", "inchikey": "BMTDPXOFINIBGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c12-10-5-3-4-9(8-10)11-6-1-2-7-11/h3-5,8,12H,1-2,6-7H2", "smiles": "Oc1cccc(c1)N1CCCC1"}, {"compound_id": 3217738, "pref_name": "4-HYDROXY-3-[[4-[(2-HYDROXY-7-SULPHO-1-NAPHTHYL)AZO]-2,5-DIMETHOXYPHENYL]AZO]-8-[(4-SULPHOBENZOYL)AMINO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "VTUPBQLBSPFWSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C35H27N5O14S3/c1-53-29-17-27(30(54-2)16-26(29)37-39-32-23-14-21(56(47,48)49)12-6-18(23)9-13-28(32)41)38-40-33-31(57(50,51)52)15-24-22(34(33)42)4-3-5-25(24)36-35(43)19-7-10-20(11-8-19)55(44,45)46/h3-17,41-42H,1-2H3,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)", "smiles": "O=C(NC1=CC=CC=2C(O)=C(N=NC3=CC(OC)=C(N=NC4=C(O)C=CC5=CC=C(C=C54)S(=O)(=O)O)C=C3OC)C(=CC12)S(=O)(=O)O)C6=CC=C(C=C6)S(=O)(=O)O"}, {"compound_id": 3457073, "pref_name": "6-(PENTAN-2-YLSULFONYL)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "POVAEYAOZFRQCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO5S2/c1-4-6-9(2)19(15,16)11-8-5-7-10(12-11)17-18(3,13)14/h5,7-9H,4,6H2,1-3H3", "smiles": "CCCC(C)S(=O)(=O)c1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3226980, "pref_name": "L(+)-ISOLEUCINE", "inchikey": "AGPKZVBTJJNPAG-UHNVWZDZSA-N", "inchi": "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1", "smiles": "CC[C@@H](C)[C@H](N)C(=O)O"}, {"compound_id": 3457461, "pref_name": "1-(2-METHOXYPHENYL)-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "STUUHQXTIYTUAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N7O2S2/c1-31-19-7-3-2-6-18(19)28-22(33)27-15-8-9-17-16(11-15)21(26-13-25-17)34-23-30-29-20(32-23)14-5-4-10-24-12-14/h2-13H,1H3,(H2,27,28,33)", "smiles": "COc1ccccc1NC(=S)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2"}, {"compound_id": 3193944, "pref_name": "1-(P-FLUOROPHENYL)-N-METHYLCYCLOHEXYLAMINE", "inchikey": "UGURUEVWEYBRSY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18FN/c1-15-13(9-3-2-4-10-13)11-5-7-12(14)8-6-11/h5-8,15H,2-4,9-10H2,1H3", "smiles": "FC1=CC=C(C=C1)C2(NC)CCCCC2"}, {"compound_id": 3456792, "pref_name": "5-(2,4-DIFLUORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "NFKMBFJTFQIWJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10F2NO2PS/c1-13-15(16)12-5-9(14-15)7-3-2-6(10)4-8(7)11/h2-4,9H,5H2,1H3,(H,12,16)", "smiles": "COP1(=S)NCC(O1)c2ccc(F)cc2F"}, {"compound_id": 3439126, "pref_name": "N-{5-[(3-NITROPHENYL)METHYLENE]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}CARBOXAMIDE", "inchikey": "DBBZDCLWUNQFFT-NVMPUMLXSA-N", "inchi": "InChI=1S/C38H27N5O6S/c1-23-9-11-25(12-10-23)34-39-32-8-3-2-7-31(32)36(46)41(34)28-17-13-26(14-18-28)35(45)40-42-37(47)33(22-24-5-4-6-29(21-24)43(48)49)50-38(42)27-15-19-30(44)20-16-27/h2-22,38,44H,1H3,(H,40,45)/b33-22-", "smiles": "Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2c4ccc(cc4)C(=O)NN5C(S\\C(=C/c6cccc(c6)[N+](=O)[O-])\\C5=O)c7ccc(O)cc7"}, {"compound_id": 3193529, "pref_name": "BUTYL HEPTANOATE", "inchikey": "YPQSPODHFDGVAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCCCC(=O)OCCCC"}, {"compound_id": 3261879, "pref_name": "2-(1-(2-(BENZOYLOXY)-3,5-DIMETHYLPHENYL)-2-ISOBUTYL)-4,6-XYLENOL", "inchikey": "AUDGCQQBJPBZHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30O3/c1-17-13-20(4)25(30-26(29)21-10-8-7-9-11-21)22(14-17)16-27(5,6)23-15-18(2)12-19(3)24(23)28/h7-15,28H,16H2,1-6H3", "smiles": "Cc1cc(C)c(OC(=O)c2ccccc2)c(CC(C)(C)c2cc(C)cc(C)c2O)c1"}, {"compound_id": 3204670, "pref_name": "2,2,5,5-TETRAMETHYLPYRROLIDINE-3-CARBOXAMIDE", "inchikey": "POAGFQOGFRYOFM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h6,11H,5H2,1-4H3,(H2,10,12)", "smiles": "O=C(N)C1CC(NC1(C)C)(C)C"}, {"compound_id": 3232816, "pref_name": "2-(2,6-DIMETHYL-1,5-HEPTADIENYL)-1,3-DIOXOLANE-4-METHANOL", "inchikey": "PARQKBHRABMRKU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O3/c1-10(2)5-4-6-11(3)7-13-15-9-12(8-14)16-13/h5,7,12-14H,4,6,8-9H2,1-3H3", "smiles": "OCC1OC(OC1)C=C(C)CCC=C(C)C"}, {"compound_id": 3221899, "pref_name": "PINOLCAINE", "inchikey": "FKFABDZLGKRECY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO2/c1-23(2,20-16-10-11-17-24(20)3)26-22(25)21(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,20-21H,10-11,16-17H2,1-3H3", "smiles": "CN1CCCCC1C(C)(C)OC(=O)C(c2ccccc2)c3ccccc3"}, {"compound_id": 3220559, "pref_name": "TRIMETHYL ISOCYANURATE", "inchikey": "AHWDQDMGFXRVFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O3/c1-7-4(10)8(2)6(12)9(3)5(7)11/h1-3H3", "smiles": "CN1C(=O)N(C)C(N(C1=O)C)=O"}, {"compound_id": 3238286, "pref_name": "N-METHYL-1,3-PROPANEDIAMINE", "inchikey": "QHJABUZHRJTCAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3", "smiles": "CNCCCN"}, {"compound_id": 3223735, "pref_name": "1-NAPHTHALENESULFONIC ACID, 5,6-DIAMINO-", "inchikey": "AWXNJVXWJMGHMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O3S/c11-8-5-4-6-7(10(8)12)2-1-3-9(6)16(13,14)15/h1-5H,11-12H2,(H,13,14,15)", "smiles": "Nc1ccc2c(cccc2S(=O)(=O)O)c1N"}, {"compound_id": 3215679, "pref_name": "2,6-DIMETHYLOCT-7-EN-4-OL", "inchikey": "GXRZVRGDJQMNEL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-5-9(4)7-10(11)6-8(2)3/h5,8-11H,1,6-7H2,2-4H3", "smiles": "OC(CC(C=C)C)CC(C)C"}, {"compound_id": 3220862, "pref_name": "ETHYL 3-CHLOROBENZOATE", "inchikey": "LVFRSNCBCHABAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1cc(Cl)ccc1"}, {"compound_id": 2123225, "pref_name": "BREXPIPRAZOLE", "inchikey": "ZKIAIYBUSXZPLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)", "smiles": "O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1"}, {"compound_id": 3209191, "pref_name": "TRIMETHYL[2-(1-OXOBUTOXY)ETHYL]AMMONIUM BROMIDE", "inchikey": "RPYPSMVHOUZJIP-UHFFFAOYSA-M", "inchi": "InChI=1/C9H20NO2.BrH/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].CCCC(=O)OCC[N+](C)(C)C"}, {"compound_id": 3207901, "pref_name": "ETHANESULFONIC ACID, 2-(CYCLOHEXYLAMINO)-", "inchikey": "MKWKNSIESPFAQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)", "smiles": "[O-]S(=O)(=O)CCNC1CCCCC1"}, {"compound_id": 3231946, "pref_name": "ACETAMIDE, N-(2,5-DIMETHOXYPHENYL)-", "inchikey": "HOZRMSVNIKYCMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-7(12)11-9-6-8(13-2)4-5-10(9)14-3/h4-6H,1-3H3,(H,11,12)", "smiles": "COc1ccc(OC)c(NC(C)=O)c1"}, {"compound_id": 3212532, "pref_name": "3-(4-PYRIDYL)ACRYLIC ACID", "inchikey": "SSAYTINUCCRGDR-OWOJBTEDSA-N", "inchi": "InChI=1/C8H7NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h1-6H,(H,10,11)", "smiles": "O=C(O)C=CC=1C=CN=CC1"}, {"compound_id": 3220887, "pref_name": "5-(BUTAN-2-YL)-2-(2,4-DIMETHYLCYCLOHEX-3-EN-1-YL)-5-METHYL-1,3-DIOXANE", "inchikey": "DASQRZJTRKBKPP-UHFFFAOYNA-N", "inchi": "InChI=1S/C17H30O2/c1-6-14(4)17(5)10-18-16(19-11-17)15-8-7-12(2)9-13(15)3/h9,13-16H,6-8,10-11H2,1-5H3/t13-,14+,15+,16-,17-/m0/s1", "smiles": "CCC(C)C1(C)COC(OC1)C1CCC(=CC1C)C"}, {"compound_id": 3239151, "pref_name": "ZOXAMIDE", "inchikey": "SOUGWDPPRBKJEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)", "smiles": "CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl"}, {"compound_id": 3258092, "pref_name": "3-(TRIMETHOXYSILYL)PROPYLAMINE", "inchikey": "SJECZPVISLOESU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H17NO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4-7H2,1-3H3", "smiles": "O(C)[Si](OC)(OC)CCCN"}, {"compound_id": 3200681, "pref_name": "[(1,3-DIHYDRO-1,1,3-TRIMETHYL-2H-INDEN-2-YLIDENE)METHANE]AZO(2-METHOXYBENZENE)", "inchikey": "ODIHWNINJINILN-ZDIJZBMASA-N", "inchi": "InChI=1S/C20H22N2O/c1-14-15-9-5-6-10-16(15)20(2,3)17(14)13-21-22-18-11-7-8-12-19(18)23-4/h5-14H,1-4H3/b17-13+,22-21?", "smiles": "COc1ccccc1N=NC=C2/C(C)c3ccccc3C2(C)C"}, {"compound_id": 3449615, "pref_name": "(S)-6-CHLORO-N2-(1-PHENYLETHYL)-N4,N4-DIPROPYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "NHGKFNBFJGDLNM-ZDUSSCGKSA-N", "inchi": "InChI=1S/C17H24ClN5/c1-4-11-23(12-5-2)17-21-15(18)20-16(22-17)19-13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,19,20,21,22)/t13-/m0/s1", "smiles": "CCCN(CCC)c1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1"}, {"compound_id": 3247411, "pref_name": "1-DECANAMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-, INNER SALT", "inchikey": "NPKLJZUIYWRNMV-UHFFFAOYSA-O", "inchi": "InChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-11-12-15(2,3)13-14(16)17/h4-13H2,1-3H3", "smiles": "CCCCCCCCCC[N+](C)(C)CC([O-])=O"}, {"compound_id": 3215000, "pref_name": "KAINIC ACID", "inchikey": "VLSMHEGGTFMBBZ-OOZYFLPDSA-N", "inchi": "InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1", "smiles": "CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O"}, {"compound_id": 3212593, "pref_name": "2-CHLORO-N-(2,6-DIETHYLPHENYL)ACETAMIDE", "inchikey": "LBJVHMAYBNQJBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15)", "smiles": "CCc1cccc(CC)c1N=C(CCl)O"}, {"compound_id": 3228973, "pref_name": "BENZENAMINE, N,N-DIMETHYL-2-NITRO-", "inchikey": "NPZDNLCYFLDJFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-9(2)7-5-3-4-6-8(7)10(11)12/h3-6H,1-2H3", "smiles": "CN(C)c1ccccc1[N+](=O)[O-]"}, {"compound_id": 3223385, "pref_name": "MANNIDE MONOOLEATE", "inchikey": "LUXUAZKGQZPOBZ-DJWGODSSSA-N", "inchi": "InChI=1S/C24H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)29-21-19-28-23-20(25)18-27-24(21)23/h9-10,20-21,23-25H,2-8,11-19H2,1H3/b10-9-/t20-,21-,23+,24-/m0/s1", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OC1COC2C(O)COC12"}, {"compound_id": 3428245, "pref_name": "TRIMETHYL-OCTADECYL-AMMONIUM CHLORIDE", "inchikey": "VBIIFPGSPJYLRR-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3456674, "pref_name": "(Z)-3-(4,8-DIMETHYLNONA-3,7-DIENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "AUGRLLDMSFTFTC-WQLSENKSSA-N", "inchi": "InChI=1S/C14H21F3OS/c1-11(2)6-4-7-12(3)8-5-9-19-10-13(18)14(15,16)17/h6,8H,4-5,7,9-10H2,1-3H3/b12-8-", "smiles": "CC(=CCC\\C(=C/CCSCC(=O)C(F)(F)F)\\C)C"}, {"compound_id": 3236793, "pref_name": "2,5-DIBROMO-3-(DIBROMOMETHYL)THIOPHENE", "inchikey": "PZYXTWFXPPWJJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2Br4S/c6-3-1-2(4(7)8)5(9)10-3/h1,4H", "smiles": "BrC(Br)c1c(Br)sc(Br)c1"}, {"compound_id": 3214068, "pref_name": "[(M-TOLYLOXY)METHYL]OXIRANE", "inchikey": "WYAFQPYCJBLWAS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-8-3-2-4-9(5-8)11-6-10-7-12-10/h2-5,10H,6-7H2,1H3", "smiles": "O(C1=CC=CC(=C1)C)CC2OC2"}, {"compound_id": 3448389, "pref_name": "S,S'-[2-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]BIS(METHYLTHIOCARBAMATE)", "inchikey": "UEVLBGOHYQZUCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N3O2S2/c1-11-9(14)16-6-8(5-13(3)4)7-17-10(15)12-2/h8H,5-7H2,1-4H3,(H,11,14)(H,12,15)", "smiles": "CNC(=O)SCC(CSC(=O)NC)CN(C)C"}, {"compound_id": 3204768, "pref_name": "PERFLUOROCYCLOHEXANECARBONYL FLUORIDE", "inchikey": "HDVGMDBHTBNCLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F12O/c8-1(20)2(9)3(10,11)5(14,15)7(18,19)6(16,17)4(2,12)13", "smiles": "FC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3222421, "pref_name": "(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)SILANETRIOL", "inchikey": "UXYQQIJQHQGVRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7F13O3Si/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22-24H,1-2H2", "smiles": "O[Si](O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3446414, "pref_name": "3-BENZYL-4-CHLORO-2,7-DIMETHYL-1,8-NAPHTHYRIDINE", "inchikey": "ZKHSWTKNZCXNJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2/c1-11-8-9-14-16(18)15(12(2)20-17(14)19-11)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3", "smiles": "Cc1ccc2c(Cl)c(Cc3ccccc3)c(C)nc2n1"}, {"compound_id": 3432271, "pref_name": "3-((3,5-DIMETHYLPHENYLTHIO)METHYL)-N4,N5-DIISOPROPYLISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "GARBKQKUNUHQHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O3S/c1-11(2)21-19(24)17-16(23-26-18(17)20(25)22-12(3)4)10-27-15-8-13(5)7-14(6)9-15/h7-9,11-12H,10H2,1-6H3,(H,21,24)(H,22,25)", "smiles": "CC(C)NC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NC(C)C"}, {"compound_id": 3260334, "pref_name": "4-CHLORO-\u00df-METHYLPHENETHYLAMINE HYDROCHLORIDE", "inchikey": "RTPMRVSAKBTCBG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12ClN.ClH/c1-7(6-11)8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H", "smiles": "Cl.ClC1=CC=C(C=C1)C(C)CN"}, {"compound_id": 3211584, "pref_name": "4-PROPYL-9-HYDROXY-1,2,3,4A,5,6-HEXAHYDRONAPHTHOXAZINE", "inchikey": "JCSREICEMHWFAY-HUUCEWRRSA-N", "inchi": "InChI=1S/C15H21NO2/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16/h3,5,10,14-15,17H,2,4,6-9H2,1H3/t14-,15-/m1/s1", "smiles": "CCCN1CCO[C@H]2[C@H]1CCc3ccc(O)cc23"}, {"compound_id": 3250891, "pref_name": "A-CYCLOHEXYLTHIOPHEN-3-ACETONITRILE", "inchikey": "LGYQFTRQQFYQBS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NS/c13-8-12(11-6-7-14-9-11)10-4-2-1-3-5-10/h6-7,9-10,12H,1-5H2", "smiles": "N#CC(C1=CSC=C1)C2CCCCC2"}, {"compound_id": 3248478, "pref_name": "3,6-DIMETHYL-3-VINYLHEPT-5-EN-2-OL.", "inchikey": "VLWIAHOZUQCLJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-6-11(5,10(4)12)8-7-9(2)3/h6-7,10,12H,1,8H2,2-5H3", "smiles": "CC(O)C(C)(CC=C(C)C)C=C"}, {"compound_id": 3217746, "pref_name": "2-[2-[[3-(2-CARBOXYETHYL)-5-CHLORO-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-5-CHLORO-3-(3-SULPHONATOPROPYL)BENZOTHIAZOLIUM", "inchikey": "UPMBCOCBOLASHO-UHFFFAOYSA-N", "inchi": "InChI=1/C25H24Cl2N2O5S3/c1-2-16(13-24-29(10-8-25(30)31)20-15-18(27)5-7-22(20)36-24)12-23-28(9-3-11-37(32,33)34)19-14-17(26)4-6-21(19)35-23/h4-7,12-15H,2-3,8-11H2,1H3,(H-,30,31,32,33,34)", "smiles": "O=C(O)CCN1C(SC2=CC=C(Cl)C=C21)=CC(=CC=3SC=4C=CC(Cl)=CC4[N+]3CCCS(=O)(=O)[O-])CC"}, {"compound_id": 3430128, "pref_name": "NITENPYRAM", "inchikey": "CFRPSFYHXJZSBI-DHZHZOJOSA-N", "inchi": "InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+", "smiles": "CCN(Cc1ccc(Cl)nc1)\\C(=C\\[N+](=O)[O-])\\NC"}, {"compound_id": 3246486, "pref_name": "ETHANOL, 2,2'-[(4-NITROPHENYL)IMINO]BIS-", "inchikey": "CDEQUHCAZLSDTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O4/c13-7-5-11(6-8-14)9-1-3-10(4-2-9)12(15)16/h1-4,13-14H,5-8H2", "smiles": "OCCN(CCO)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3234527, "pref_name": "DODECANEDIOIC ACID, DIHYDRAZIDE", "inchikey": "GRGBENNNGZARRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26N4O2/c13-15-11(17)9-7-5-3-1-2-4-6-8-10-12(18)16-14/h1-10,13-14H2,(H,15,17)(H,16,18)", "smiles": "NNC(=O)CCCCCCCCCCC(=O)NN"}, {"compound_id": 3456545, "pref_name": "4-BROMO-N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-1-METHYL-1H-PYRAZOLE-5-SULFONAMIDE", "inchikey": "ADIYRTFGAQCHAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13BrN6O5S/c1-18-9(6(12)5-13-18)24(20,21)17-11(19)16-10-14-7(22-2)4-8(15-10)23-3/h4-5H,1-3H3,(H2,14,15,16,17,19)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(Br)cnn2C)n1"}, {"compound_id": 3428825, "pref_name": "3,5-BIS(3,4-DICHLOROBENZYLIDENE)PIPERIDIN-4-ONE ", "inchikey": "GJPXGFGIFQWUOC-ACFHMISVSA-N", "inchi": "InChI=1S/C19H13Cl4NO/c20-15-3-1-11(7-17(15)22)5-13-9-24-10-14(19(13)25)6-12-2-4-16(21)18(23)8-12/h1-8,24H,9-10H2/b13-5+,14-6+", "smiles": "Clc1ccc(\\C=C\\2/CNC\\C(=C/c3ccc(Cl)c(Cl)c3)\\C2=O)cc1Cl"}, {"compound_id": 3245743, "pref_name": "6-BROMO-2-[4-(DIETHYLAMINO)PHENYL]-1-ETHYLBENZ[CD]INDOLIUM CHLORIDE", "inchikey": "YSXWPYRZUULDLM-UHFFFAOYSA-M", "inchi": "InChI=1/C23H24BrN2.ClH/c1-4-25(5-2)17-12-10-16(11-13-17)23-19-9-7-8-18-20(24)14-15-21(22(18)19)26(23)6-3;/h7-15H,4-6H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].BrC1=CC=C2C3=C1C=CC=C3C(C=4C=CC(=CC4)N(CC)CC)=[N+]2CC"}, {"compound_id": 3223891, "pref_name": "4-(DIMETHYLAMINO)PIPERIDINE-4-CARBOXAMIDE DIHYDROCHLORIDE", "inchikey": "YINLUNLOGZSSLU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17N3O.2ClH/c1-11(2)8(7(9)12)3-5-10-6-4-8;;/h10H,3-6H2,1-2H3,(H2,9,12);2*1H", "smiles": "Cl.Cl.O=C(N)C1(N(C)C)CCNCC1"}, {"compound_id": 3193611, "pref_name": "AFLOQUALONE N-GLUCURONIDE", "inchikey": "VYGBGLNICWUQHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN3O7/c1-10-4-2-3-5-14(10)26-15(9-23)25-13-7-6-11(8-12(13)21(26)30)24-20-18(29)16(27)17(28)19(33-20)22(31)32/h2-8,16-20,24,27-29H,9H2,1H3,(H,31,32)", "smiles": "Cc1ccccc1n1c(CF)nc2ccc(cc2c1=O)NC1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3201486, "pref_name": "PHENOL, 2-AMINO-4-CHLORO-5-METHYL-", "inchikey": "QDGJHZNOQSIFAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClNO/c1-4-2-7(10)6(9)3-5(4)8/h2-3,10H,9H2,1H3", "smiles": "Cc1c(Cl)cc(N)c(O)c1"}, {"compound_id": 3449678, "pref_name": "3,6-O,O-DIBENZOYL-3-DETIGLOYLISOSWIETENINE", "inchikey": "PVIBLZWKSDYTDM-QSLFXHTKSA-N", "inchi": "InChI=1S/C41H42O10/c1-39(2)32(38(46)50-25-14-10-7-11-15-25)27-20-26-28(16-18-40(3)29(26)21-30(42)51-35(40)23-17-19-48-22-23)41(4,34(27)43)33(39)31(36(44)47-5)37(45)49-24-12-8-6-9-13-24/h6-15,17,19-20,22,27-29,31-33,35H,16,18,21H2,1-5H3/t27-,28-,29-,31+,32-,33-,35-,40+,41+/m0/s1", "smiles": "COC(=O)[C@@H]([C@H]1C(C)(C)[C@@H]([C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c5cocc5)[C@@]1(C)C2=O)C(=O)Oc6ccccc6)C(=O)Oc7ccccc7"}, {"compound_id": 3251725, "pref_name": "2,2',3,3',4,5',6'-HEPTACHLOROBIPHENYL", "inchikey": "CXOYNJAHPUASHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)12(5)19)8-10(17)6(14)3-7(15)11(8)18/h1-3H", "smiles": "ClC1=CC(Cl)=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1"}, {"compound_id": 3226286, "pref_name": "2-(DIMETHYLAMINO)-5,6-DIMETHYL-1H-PYRIMIDIN-4-ONE", "inchikey": "MUEHLDAHWSCFAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)", "smiles": "CN(C)c1nc(=O)c(C)c(C)[nH]1"}, {"compound_id": 3440445, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((3-((E)-3-(4-METHOXYPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "QOGNDNDJVBHJCH-NXBFGJKASA-N", "inchi": "InChI=1S/C28H26O6/c1-31-19-26(28(30)33-3)25-10-5-4-7-22(25)18-34-24-9-6-8-21(17-24)27(29)16-13-20-11-14-23(32-2)15-12-20/h4-17,19H,18H2,1-3H3/b16-13+,26-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccc(OC)cc3"}, {"compound_id": 3225205, "pref_name": "IODETRYL", "inchikey": "OSUWTUZVEDSJAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38I2O2/c1-3-5-6-7-9-12-15-18(21)19(22)16-13-10-8-11-14-17-20(23)24-4-2/h18-19H,3-17H2,1-2H3", "smiles": "CCCCCCCCC(I)C(I)CCCCCCCC(=O)OCC"}, {"compound_id": 3240350, "pref_name": "DIETHYL 2-CYCLOPENTEN-1-YLMALONATE", "inchikey": "UAZCLBJEBNSEDV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O4/c1-3-15-11(13)10(12(14)16-4-2)9-7-5-6-8-9/h5,7,9-10H,3-4,6,8H2,1-2H3", "smiles": "O=C(OCC)C(C(=O)OCC)C1C=CCC1"}, {"compound_id": 3445849, "pref_name": "1-(4-BROMOPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)UREA", "inchikey": "UECOXLGKFNPXJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BrN3OS/c19-12-6-8-13(9-7-12)20-17(23)22-18-21-16-14-4-2-1-3-11(14)5-10-15(16)24-18/h1-10H,(H2,20,21,22,23)", "smiles": "Brc1ccc(NC(=O)Nc2nc3c(ccc4ccccc34)s2)cc1"}, {"compound_id": 3229803, "pref_name": "3-METHYLPENT-2-ENE-1,5-DIOL", "inchikey": "TWUDHDJKTHYMGY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-6(2-4-7)3-5-8/h2,7-8H,3-5H2,1H3", "smiles": "OCC=C(C)CCO"}, {"compound_id": 3198183, "pref_name": "(3,4-EPOXYCYCLOHEXYL)METHYL METHACRYLATE", "inchikey": "FYYIUODUDSPAJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O3/c1-7(2)11(12)13-6-8-3-4-9-10(5-8)14-9/h8-10H,1,3-6H2,2H3", "smiles": "CC(=C)C(=O)OCC1CCC2OC2C1"}, {"compound_id": 3196531, "pref_name": "2-(ETHYLSULPHONYL)-6-NITROBENZOTHIAZOLE", "inchikey": "HEWSLJHLRNJJKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O4S2/c1-2-17(14,15)9-10-7-4-3-6(11(12)13)5-8(7)16-9/h3-5H,2H2,1H3", "smiles": "CCS(=O)(=O)c1nc2ccc(cc2s1)[N+](=O)[O-]"}, {"compound_id": 3251284, "pref_name": "2-(METHANESULFONYL)-1,3-BENZOTHIAZOLE", "inchikey": "YZOXPLQWARQVEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2S2/c1-13(10,11)8-9-6-4-2-3-5-7(6)12-8/h2-5H,1H3", "smiles": "CS(=O)(=O)c1nc2ccccc2s1"}, {"compound_id": 3260656, "pref_name": "6'-HYDROXY-O-DESMETHYLANGOLENSIN", "inchikey": "IEFUAUZFJJOQMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19/h2-8,16-19H,1H3", "smiles": "CC(c1ccc(cc1)O)C(=O)c1c(cc(cc1O)O)O"}, {"compound_id": 3220075, "pref_name": "4-PHENYLBUTYLAMINE", "inchikey": "AGNFWIZBEATIAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2", "smiles": "NCCCCc1ccccc1"}, {"compound_id": 3440491, "pref_name": "2-CHLORO-(2'-NITRO)CINNAMANILIDE", "inchikey": "GHQGPISGCJIZJX-MDZDMXLPSA-N", "inchi": "InChI=1S/C15H11ClN2O3/c16-12-6-2-3-7-13(12)17-15(19)10-9-11-5-1-4-8-14(11)18(20)21/h1-10H,(H,17,19)/b10-9+", "smiles": "[O-][N+](=O)c1ccccc1\\C=C\\C(=O)Nc2ccccc2Cl"}, {"compound_id": 3251846, "pref_name": "HEXAHYDRO-7-[(4-NITROPHENYL)METHYL]-2H-AZEPIN-2-ONE", "inchikey": "RPMRYTUFZUKBQL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2O3/c16-13-4-2-1-3-11(14-13)9-10-5-7-12(8-6-10)15(17)18/h5-8,11H,1-4,9H2,(H,14,16)", "smiles": "O=C1NC(CC2=CC=C(C=C2)[N+](=O)[O-])CCCC1"}, {"compound_id": 3205637, "pref_name": "(Z)-2-(9-OCTADECENYL)-2-IMIDAZOLINE-1-ETHANOL", "inchikey": "XRRROBQIQXHHHV-KTKRTIGZSA-N", "inchi": "InChI=1S/C23H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24-19-20-25(23)21-22-26/h9-10,26H,2-8,11-22H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCCC1=NCCN1CCO"}, {"compound_id": 3199361, "pref_name": "BENZO[A]FLUORANTHENE", "inchikey": "OQDXASJSCOTNQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12/c1-2-8-15-13(6-1)12-14-7-5-11-17-16-9-3-4-10-18(16)20(15)19(14)17/h1-12H", "smiles": "C1=CC=C2C(=C1)C1=CC=CC3=CC4=CC=CC=C4C2=C13;C1=CC=C2C(=C1)C1=C3C2=C2C=CC=CC2=CC3=CC=C1"}, {"compound_id": 3210855, "pref_name": "DISODIUM 4-AMINO-3-[[4-[(2,4-DIAMINOPHENYL)AZO]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "DTKXMLMMQXFTMG-UHFFFAOYSA-L", "inchi": "InChI=1/C28H23N9O7S2.2Na/c29-16-6-11-21(20(30)14-16)35-32-18-7-9-19(10-8-18)34-36-26-22(45(39,40)41)12-15-13-23(46(42,43)44)27(28(38)24(15)25(26)31)37-33-17-4-2-1-3-5-17;;/h1-14,38H,29-31H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(N=NC4=CC=C(N)C=C4N)C=C3)C(N)=C2C(O)=C1N=NC=5C=CC=CC5)S(=O)(=O)[O-]"}, {"compound_id": 3253827, "pref_name": "BENZENE, 1-CHLORO-2-IODO-", "inchikey": "MPEOPBCQHNWNFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClI/c7-5-3-1-2-4-6(5)8/h1-4H", "smiles": "Clc1c(I)cccc1"}, {"compound_id": 3249855, "pref_name": "3,3-DIMETHYLINDAN-5-OL", "inchikey": "PAIGLICXCCZBCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-11(2)6-5-8-3-4-9(12)7-10(8)11/h3-4,7,12H,5-6H2,1-2H3", "smiles": "CC1(C)CCc2c1cc(O)cc2"}, {"compound_id": 3452486, "pref_name": "DIETHYL 4-(N'-(3-CHLORO THIOPHENE-2-CARBONYL)-2-PHENOXYACETOHYDRAZIDE)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "WBLARMGRBVFNDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28ClN3O7S/c1-5-35-25(33)20-14(3)28-15(4)21(26(34)36-6-2)22(20)16-7-9-17(10-8-16)37-13-19(31)29-30-24(32)23-18(27)11-12-38-23/h7-12,22,28H,5-6,13H2,1-4H3,(H,29,31)(H,30,32)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)NNC(=O)c3sccc3Cl)cc2)C(=O)OCC)C"}, {"compound_id": 3452918, "pref_name": "5-(4-METHOXYPHENYL)-N-PHENYL-2-(4-NITROBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "ODHDEQIFSCTEKQ-KQWNVCNZSA-N", "inchi": "InChI=1S/C28H22N4O5S/c1-17-24(26(33)30-20-6-4-3-5-7-20)25(19-10-14-22(37-2)15-11-19)31-27(34)23(38-28(31)29-17)16-18-8-12-21(13-9-18)32(35)36/h3-16,25H,1-2H3,(H,30,33)/b23-16-", "smiles": "COc1ccc(cc1)C2N3C(=NC(=C2C(=O)Nc4ccccc4)C)S\\C(=C/c5ccc(cc5)[N+](=O)[O-])\\C3=O"}, {"compound_id": 3433507, "pref_name": "N-(2,6-DIFLUOROBENZOYL)-N'-(2-FLUORO-4-HEPTAFLUOROISOPROPYLPHENYL)UREA", "inchikey": "PDHXCUDDLRLBAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H8F10N2O2/c18-8-2-1-3-9(19)12(8)13(30)29-14(31)28-11-5-4-7(6-10(11)20)15(21,16(22,23)24)17(25,26)27/h1-6H,(H2,28,29,30,31)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3202300, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)ETHANOL", "inchikey": "ATKFMEGWDYLXBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl3O2/c9-5-3-7(11)8(4-6(5)10)13-2-1-12/h3-4,12H,1-2H2", "smiles": "OCCOc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3448276, "pref_name": "5-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-2-PROPYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "WZPSQONJPSHXAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClN4OS/c1-4-6-18-11-14-13-10(17-11)9-8(12)7(5-2)15-16(9)3/h4-6H2,1-3H3", "smiles": "CCCSc1oc(nn1)c2c(Cl)c(CC)nn2C"}, {"compound_id": 3240733, "pref_name": "OCTANEPEROXOIC ACID, 1,1-DIMETHYLETHYL ESTER", "inchikey": "BWSZXUOMATYHHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O3/c1-5-6-7-8-9-10-11(13)14-15-12(2,3)4/h5-10H2,1-4H3", "smiles": "CCCCCCCC(=O)OOC(C)(C)C"}, {"compound_id": 3450722, "pref_name": "3-(4-FLUOROPHENYL)-5-PHENYL-6-CARBETHOXY-2-CYCLOHEXEN-1-ONE", "inchikey": "QWIIFQFGVSOWJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19FO3/c1-2-25-21(24)20-18(15-6-4-3-5-7-15)12-16(13-19(20)23)14-8-10-17(22)11-9-14/h3-11,13,18,20H,2,12H2,1H3", "smiles": "CCOC(=O)C1C(CC(=CC1=O)c2ccc(F)cc2)c3ccccc3"}, {"compound_id": 3238913, "pref_name": "SARPAGAN-10,17-DIOL", "inchikey": "VTVQHYQGTTVKDE-CCUKBNNFSA-N", "inchi": "InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1", "smiles": "OC=1C=CC=2NC3=C(C2C1)CC4N5CC(=CC)C(CC35)C4CO"}, {"compound_id": 3427694, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(1-PHENYLETHYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "VDBADUIMECELIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29N7O/c1-3-4-14-26-31-35(20(2)22-10-6-5-7-11-22)28(36)34(26)19-21-15-17-23(18-16-21)24-12-8-9-13-25(24)27-29-32-33-30-27/h5-13,15-18,20H,3-4,14,19H2,1-2H3,(H,29,30,32,33)", "smiles": "CCCCC1=NN(C(C)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3428724, "pref_name": "2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-3-CARBOXYLIC ACID ", "inchikey": "FSNCEEGOMTYXKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)", "smiles": "OC(=O)C1Cc2c(CN1)[nH]c3ccccc23"}, {"compound_id": 3256171, "pref_name": "4-(MORPHOLINOMETHYL)-2,5-XYLENOL HYDROCHLORIDE", "inchikey": "RIQXULCAEXVXDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-10-8-13(15)11(2)7-12(10)9-14-3-5-16-6-4-14/h7-8,15H,3-6,9H2,1-2H3", "smiles": "[H+].[Cl-].Cc1cc(CN2CCOCC2)c(C)cc1O"}, {"compound_id": 3457334, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-2-PHENYLACETAMIDE", "inchikey": "MTLBVIUDKGPUQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26FN3O4/c25-18-6-8-20(9-7-18)32-15-14-28-22(30)24(27-23(28)31)12-10-19(11-13-24)26-21(29)16-17-4-2-1-3-5-17/h1-9,19H,10-16H2,(H,26,29)(H,27,31)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NC(=O)Cc4ccccc4)C2=O)cc1"}, {"compound_id": 3252580, "pref_name": "3,4,5-TRIBROMO-2-CHLORO-6-METHYLPHENOL", "inchikey": "MHOWPSNCMPUDPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Br3ClO/c1-2-3(8)4(9)5(10)6(11)7(2)12/h12H,1H3", "smiles": "Cc1c(Br)c(Br)c(Br)c(Cl)c1O"}, {"compound_id": 3429052, "pref_name": "(Z)-1-(4-FLUOROSTYRYL)-3,5-DIMETHOXYBENZENE ", "inchikey": "BXIQOACOSDGVBH-ARJAWSKDSA-N", "inchi": "InChI=1S/C16H15FO2/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11H,1-2H3/b4-3-", "smiles": "COc1cc(OC)cc(\\C=C/c2ccc(F)cc2)c1"}, {"compound_id": 3447373, "pref_name": "MUNRONIN C", "inchikey": "NIHFQUOLHVRBPD-LELWZTHMSA-N", "inchi": "InChI=1S/C28H32O9/c1-13-21-22(35-19(30)7-9-26(21,5)17-12-20(31)37-25(17,3)4)23(34-14(2)29)27(6)16(11-18-28(13,27)36-18)15-8-10-33-24(15)32/h7-9,16-18,21-23H,1,10-12H2,2-6H3/t16-,17-,18+,21+,22+,23-,26-,27+,28+/m0/s1", "smiles": "CC(=O)O[C@H]1[C@@H]2OC(=O)C=C[C@@](C)([C@H]3CC(=O)OC3(C)C)[C@@H]2C(=C)[C@@]45O[C@@H]4C[C@@H](C6=CCOC6=O)[C@]15C"}, {"compound_id": 3254303, "pref_name": "1,8-OCTANEDITHIOL", "inchikey": "PGTWZHXOSWQKCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2", "smiles": "SCCCCCCCCS"}, {"compound_id": 3456032, "pref_name": "N-BUTYL-2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)NICOTINAMIDE", "inchikey": "WZHYYONJKRLKOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N6O6S/c1-4-5-8-18-14(24)11-7-6-9-19-15(11)30(26,27)23-17(25)22-16-20-12(28-2)10-13(21-16)29-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,24)(H2,20,21,22,23,25)", "smiles": "CCCCNC(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3254732, "pref_name": "BUTANEDIOIC ACID, SULFO-, 1,4-BIS(1,3-DIMETHYLBUTYL) ESTER, SODIUM SALT", "inchikey": "BTJYKXPSPBJJDQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H30O7S.Na/c1-10(2)7-12(5)22-15(17)9-14(24(19,20)21)16(18)23-13(6)8-11(3)4;/h10-14H,7-9H2,1-6H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].CC(C)CC(C)OC(=O)CC(C(=O)OC(C)CC(C)C)S([O-])(=O)=O"}, {"compound_id": 3253814, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-HYDROXYETHYL ESTER, POLYMER WITH BUTYL 2-PROPENOATE, METHYL 2-METHYL-2-PROPENOATE AND 2-PROPENOIC ACID", "inchikey": "FEUFEGJTJIHPOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h2-5H2,1H3,(H,8,9)", "smiles": "CCCCC(=C)C([O-])=O.COC(=O)C(C)=C.CC(=C)C(=O)OCCO.OC(=O)C=C;CCCCC(=C)C(O)=O.CC(=C)C(=O)OCCO.C=Cc1ccccc1;CCCCC(=C)C(O)=O.CC(=C)C(=O)OCCO.OC(=O)C=C.C=Cc1ccccc1;CCCCC(=C)C(O)=O.COC(=O)C(C)=C.OC(=O)C=C.C=Cc1ccccc1;CCCCC(=C)C(O)=O.COC(=O)C(C)=C.CC(O)COC(=O)C(C)=C.OC(=O)C=C.C=Cc1ccccc1;CCCCC(=C)C(O)=O.COC(=O)C(C)=C.CC(=C)C(=O)OCCO.OC(=O)C=C.C=Cc1ccccc1;[NH4+].CCCCC(=C)C(O)=O.CC(=C)C([O-])=O.C=Cc1ccccc1;CCCCCCCCCCCCOC(=O)C(C)=C.CCCCC(=C)C(O)=O;CCCCC(=C)C(O)=O.COC(=O)C(C)=C.CC(=C)C(=O)OCCO.CC(=C)c1ccccc1.C=Cc2ccccc2"}, {"compound_id": 3440585, "pref_name": "5-(5-CHLORO-4-(4-CHLOROPHENYL)THIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "PALYUZUIMAIBOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11Cl3FN3S/c1-26-19(24-18(25-26)16-13(21)3-2-4-14(16)23)15-9-12(17(22)27-15)10-5-7-11(20)8-6-10/h2-9H,1H3", "smiles": "Cn1nc(nc1c2cc(c(Cl)s2)c3ccc(Cl)cc3)c4c(F)cccc4Cl"}, {"compound_id": 3453779, "pref_name": "4-(ISOBUTYLSULFONYL)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "IZHJHCQWQFERPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO5S2/c1-8(2)7-18(14,15)9-4-5-11-10(6-9)16-17(3,12)13/h4-6,8H,7H2,1-3H3", "smiles": "CC(C)CS(=O)(=O)c1ccnc(OS(=O)(=O)C)c1"}, {"compound_id": 3444317, "pref_name": "3BETA-ACETOXY-16ALPHA-[2(2-ACETOXY ETHOXY)-ETHOXY]-PREGN-5-EN-20-ONE", "inchikey": "GNIJDEXPULDQLR-WEDUVFFXSA-N", "inchi": "InChI=1S/C29H44O7/c1-18(30)27-26(35-15-13-33-12-14-34-19(2)31)17-25-23-7-6-21-16-22(36-20(3)32)8-10-28(21,4)24(23)9-11-29(25,27)5/h6,22-27H,7-17H2,1-5H3/t22-,23+,24-,25-,26+,27-,28-,29-/m0/s1", "smiles": "CC(=O)OCCOCCO[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)C)OC(=O)C"}, {"compound_id": 2127095, "pref_name": "KANAMYCIN", "inchikey": "SBUJHOSQTJFQJX-NOAMYHISSA-N", "inchi": "InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1", "smiles": "NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3237507, "pref_name": "BUFROLIN", "inchikey": "ATDAQVMTZXUIJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O6/c1-2-3-4-8-5-9-12(21)6-10(17(23)24)20-16(9)14-13(22)7-11(18(25)26)19-15(8)14/h5H,2-4,6-7H2,1H3,(H,23,24)(H,25,26)", "smiles": "CCCCc1cc2C(=O)C=C(Nc2c3C(=O)C=C(Nc13)C(O)=O)C(O)=O"}, {"compound_id": 3451138, "pref_name": "3-(5-MERCAPTO-1,3,4-OXADIAZOL-2-YL)-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "OZRJWYGADWWKHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N4O2S/c15-9-6(8-12-13-10(17)16-8)5-11-7-3-1-2-4-14(7)9/h1-5H,(H,13,17)", "smiles": "Sc1oc(nn1)C2=CN=C3C=CC=CN3C2=O"}, {"compound_id": 3235760, "pref_name": "1,1,1-TRIFLUORO-5-METHYLHEXANE-2,4-DIONE", "inchikey": "LOTZGJDCTDDVCS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9F3O2/c1-4(2)5(11)3-6(12)7(8,9)10/h4H,3H2,1-2H3", "smiles": "O=C(CC(=O)C(F)(F)F)C(C)C"}, {"compound_id": 3428172, "pref_name": "2-METHOXY-5-[(Z)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-PYRAZINE ", "inchikey": "CXAAWMWZNUEDOS-WAYWQWQTSA-N", "inchi": "InChI=1S/C16H18N2O4/c1-19-13-7-11(8-14(20-2)16(13)22-4)5-6-12-9-18-15(21-3)10-17-12/h5-10H,1-4H3/b6-5-", "smiles": "COc1cnc(\\C=C/c2cc(OC)c(OC)c(OC)c2)cn1"}, {"compound_id": 3247070, "pref_name": "PHENOL, 4-[(2-NITROPHENYL)AMINO]-", "inchikey": "HSDSBIUUVWRHTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O3/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(16)17/h1-8,13,15H", "smiles": "Oc1ccc(Nc2ccccc2[N+]([O-])=O)cc1"}, {"compound_id": 3437871, "pref_name": "6-(BENZYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "FEYNGWXNXUMHGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4O/c1-2-5-12(6-3-1)10-21-15-8-4-7-14-13(15)9-17-16-18-11-19-20(14)16/h1-9,11H,10H2", "smiles": "C(Oc1cccc2c1cnc3ncnn23)c4ccccc4"}, {"compound_id": 2124120, "pref_name": "GLYCOPYRRONIUM TOSYLATE", "inchikey": "UOWOLENSDISMPG-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H28NO3.C7H8O3S.H2O/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;1-6-2-4-7(5-3-6)11(8,9)10;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;2-5H,1H3,(H,8,9,10);1H2/q+1;;/p-1", "smiles": "C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cc1ccc(S(=O)(=O)[O-])cc1.O"}, {"compound_id": 2320813, "pref_name": "DERSALAZINE", "inchikey": "RIRCDXXMYTZTPE-SDYUWQRISA-N", "inchi": "InChI=1S/C36H33N5O4/c1-24-37-32-9-5-6-10-33(32)41(24)23-25-17-19-40(20-18-25)35(43)22-30(26-7-3-2-4-8-26)27-11-13-28(14-12-27)38-39-29-15-16-34(42)31(21-29)36(44)45/h2-16,21-22,25,42H,17-20,23H2,1H3,(H,44,45)/b30-22-,39-38+", "smiles": "Cc1nc2ccccc2n1CC1CCN(C(=O)/C=C(/c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1"}, {"compound_id": 3244337, "pref_name": "[1,1'-BIPHENYL]-4,4'-DIAMINE, N,N'-DIPHENYL-", "inchikey": "FDRNXKXKFNHNCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2/c1-3-7-21(8-4-1)25-23-15-11-19(12-16-23)20-13-17-24(18-14-20)26-22-9-5-2-6-10-22/h1-18,25-26H", "smiles": "N(c1ccccc1)c1ccc(cc1)c1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3249283, "pref_name": "2-METHYL-4-(DIMETHYLAMINO)AZOBENZENE", "inchikey": "QXTOLYZIJUDOIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3/c1-12-11-14(18(2)3)9-10-15(12)17-16-13-7-5-4-6-8-13/h4-11H,1-3H3/b17-16+", "smiles": "CN(C)c1cc(C)c(cc1)N=Nc1ccccc1"}, {"compound_id": 3229734, "pref_name": "TETRADECYL 3-AMINO-2-BUTENOATE", "inchikey": "CYQRNPRRACEWDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-18(20)16-17(2)19/h16H,3-15,19H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCC)C=C(N)C"}, {"compound_id": 3227390, "pref_name": "DIETHYL FORMAMIDOMALONATE", "inchikey": "PFLHGSJLYNJIOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO5/c1-3-13-7(11)6(9-5-10)8(12)14-4-2/h5-6H,3-4H2,1-2H3,(H,9,10)", "smiles": "CCOC(=O)C(NC=O)C(=O)OCC"}, {"compound_id": 3449322, "pref_name": "ETHYL 4-[(1-N-PROPYLINDOL-2-YL)METHOXY]BENZOATE", "inchikey": "SSFRMLLGCWBNAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO3/c1-3-13-22-18(14-17-7-5-6-8-20(17)22)15-25-19-11-9-16(10-12-19)21(23)24-4-2/h5-12,14H,3-4,13,15H2,1-2H3", "smiles": "CCCn1c(COc2ccc(cc2)C(=O)OCC)cc3ccccc13"}, {"compound_id": 3236441, "pref_name": "N-[1-(2,4-DICHLORO-6-METHOXYLPHENL)-4,5-DIHYDRO-5-OXO-1H-PYRAZOL-3YL]-N'-(4-LAURYLPHENYL)UREA", "inchikey": "QKNRRHFGTUTFFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38Cl2N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-16-23(17-15-21)32-29(37)33-26-20-27(36)35(34-26)28-24(31)18-22(30)19-25(28)38-2/h14-19H,3-13,20H2,1-2H3,(H2,32,33,34,37)", "smiles": "CCCCCCCCCCCCc1ccc(NC(=O)NC2=NN(C(=O)C2)c2c(OC)cc(Cl)cc2Cl)cc1"}, {"compound_id": 3235854, "pref_name": "HEPTAFLUOROISOPROPYL ACRYLATE", "inchikey": "JTCVKNUSIGHJRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3F7O2/c1-2-3(14)15-4(7,5(8,9)10)6(11,12)13/h2H,1H2", "smiles": "FC(F)(F)C(F)(OC(=O)C=C)C(F)(F)F"}, {"compound_id": 3432730, "pref_name": "N'-(4-DIMETHYLAMINOBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "MSHOEHQTHKGVOD-GZTJUZNOSA-N", "inchi": "InChI=1S/C15H16N4O/c1-19(2)14-5-3-12(4-6-14)11-17-18-15(20)13-7-9-16-10-8-13/h3-11H,1-2H3,(H,18,20)/b17-11+", "smiles": "CN(C)c1ccc(\\C=N\\NC(=O)c2ccncc2)cc1"}, {"compound_id": 3222838, "pref_name": "HEXYL 2,4-DICHLOROPHENOXYACETATE", "inchikey": "OXMFKAXXVZLYAE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18Cl2O3/c1-2-3-4-5-8-18-14(17)10-19-13-7-6-11(15)9-12(13)16/h6-7,9H,2-5,8,10H2,1H3", "smiles": "O=C(OCCCCCC)COC1=CC=C(Cl)C=C1Cl"}, {"compound_id": 3440221, "pref_name": "5-(2,4-DICHLOROPHENOXY)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE O-(2-CHLOROTHIAZOL-5-YL)METHYL OXIME", "inchikey": "PJSXKTMALJONPC-GFXGDVFHSA-N", "inchi": "InChI=1S/C16H10Cl3F3N4O2S/c1-26-14(28-12-3-2-8(17)4-11(12)18)10(13(25-26)16(20,21)22)6-24-27-7-9-5-23-15(19)29-9/h2-6H,7H2,1H3/b24-6+", "smiles": "Cn1nc(c(\\C=N\\OCc2cnc(Cl)s2)c1Oc3ccc(Cl)cc3Cl)C(F)(F)F"}, {"compound_id": 3427074, "pref_name": "CARBOFURAN", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)", "smiles": "CNC(=O)Oc1cccc2CC(C)(C)Oc12"}, {"compound_id": 3447445, "pref_name": "3-(4-CHLORO-2-FLUORO-5-ISOPROPOXYPHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "YBWRFLLMAWRCAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClFNO4/c1-7(2)13-14(19)18(15(20)22-13)11-6-12(21-8(3)4)9(16)5-10(11)17/h5-6,8H,1-4H3", "smiles": "CC(C)Oc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Cl"}, {"compound_id": 3215081, "pref_name": "1,6-OCTADIENE, 3-ETHOXY-3,7-DIMETHYL-", "inchikey": "GSFBRCUXDDCNKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-6-12(5,13-7-2)10-8-9-11(3)4/h6,9H,1,7-8,10H2,2-5H3", "smiles": "CCOC(C)(CCC=C(C)C)C=C"}, {"compound_id": 3426975, "pref_name": "TROLOX", "inchikey": "GLEVLJDDWXEYCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)", "smiles": "Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)O"}, {"compound_id": 3233029, "pref_name": "BIS(2-PROPYLHEXYL) PHTHALATE", "inchikey": "NQHKLPYJSBLNDH-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-5-9-15-21(13-7-3)19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-22(14-8-4)16-10-6-2/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3", "smiles": "O=C(OCC(CCC)CCCC)C=1C=CC=CC1C(=O)OCC(CCC)CCCC"}, {"compound_id": 3220687, "pref_name": "MC-AHPPAAHPPA", "inchikey": "BTTNRPYLPGDHOC-HRTZVOIPSA-N", "inchi": "InChI=1S/C59H77N7O14/c1-34(32-35(2)49(80-8)33-42-14-10-9-11-15-42)20-29-45-36(3)52(70)64-48(58(76)77)30-31-50(69)66(7)39(6)55(73)60-38(5)54(72)63-47(19-13-17-41-23-27-44(68)28-24-41)57(75)65-51(59(78)79)37(4)53(71)62-46(56(74)61-45)18-12-16-40-21-25-43(67)26-22-40/h9-11,14-15,20-29,32,35-38,45-49,51,67-68H,6,12-13,16-19,30-31,33H2,1-5,7-8H3,(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,64,70)(H,65,75)(H,76,77)(H,78,79)/b29-20+,34-32+/t35-,36-,37-,38+,45-,46-,47-,48+,49-,51+/m0/s1", "smiles": "O=C(CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC1=CC=CC=C1)NC([C@H](CCCC2=CC=C(O)C=C2)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N3)CCCC4=CC=C(O)C=C4)=O)=O)=O)=O)N(C)C(C(N[C@@H](C3=O)C)=O)=C"}, {"compound_id": 3238397, "pref_name": "BETA-D-GALACTOSE", "inchikey": "WQZGKKKJIJFFOK-FPRJBGLDSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1", "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3259782, "pref_name": "(2R)-2-HYDROXYPROPANOIC ACID 2-METHYLPROPYL ESTER", "inchikey": "PFEZQIWIVSFGSC-ZCFIWIBFSA-N", "inchi": "InChI=1S/C7H14O3/c1-5(2)3-4-6(8)7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1", "smiles": "CC(C)CC[C@@H](O)C(O)=O"}, {"compound_id": 3439398, "pref_name": "4-OXO-6,8-DIMETHYL-1,4-DIHYDRO-1,2,4-TRIAZINO[4,3-E]PURINE-7,9(6H,8H)-DIONE-3-CARBONITRILE", "inchikey": "VEVCZDQVMOEJES-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N7O3/c1-15-6-5(8(19)16(2)10(15)20)12-9-14-13-4(3-11)7(18)17(6)9/h1-2H3,(H,12,14)", "smiles": "CN1C(=O)N(C)c2c(nc3NN=C(C#N)C(=O)n23)C1=O"}, {"compound_id": 3431007, "pref_name": "PHORATE", "inchikey": "BULVZWIRKLYCBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3", "smiles": "CCOP(=S)(OCC)SCSCC"}, {"compound_id": 3459380, "pref_name": "METHYL 11-(3-AMINOPROPYLAMINO)-5-METHYL-5H-INDOLO[2,3-B]QUINOLINE-9-CARBOXYLATE", "inchikey": "IZUGBQOJMMFNNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O2/c1-25-17-7-4-3-6-14(17)19(23-11-5-10-22)18-15-12-13(21(26)27-2)8-9-16(15)24-20(18)25/h3-4,6-9,12,15-16,23H,5,10-11,22H2,1-2H3", "smiles": "COC(=O)C1=CC2C(C=C1)N=C3N(C)c4ccccc4C(=C23)NCCCN"}, {"compound_id": 3436875, "pref_name": "3-METHOXY-4,2',4',6'-TETRAHYDROXYCHALCONE", "inchikey": "WQWVIIRCVOZVPN-HWKANZROSA-N", "inchi": "InChI=1S/C16H14O6/c1-22-15-6-9(2-4-11(15)18)3-5-12(19)16-13(20)7-10(17)8-14(16)21/h2-8,17-18,20-21H,1H3/b5-3+", "smiles": "COc1cc(\\C=C\\C(=O)c2c(O)cc(O)cc2O)ccc1O"}, {"compound_id": 3434053, "pref_name": "(E)-4-TERT-BUTOXY-4-OXOBUT-2-EN-2-YL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE", "inchikey": "GQPGXBKABVUGCP-FMIVXFBMSA-N", "inchi": "InChI=1S/C22H19ClF3NO7/c1-12(9-19(28)34-21(2,3)4)32-20(29)15-11-14(6-7-17(15)27(30)31)33-18-8-5-13(10-16(18)23)22(24,25)26/h5-11H,1-4H3/b12-9+", "smiles": "C\\C(=C/C(=O)OC(C)(C)C)\\OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3446998, "pref_name": "N-(7-FLUOROQUINOLIN-8-YL)-5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "MOYIMNJGRLRSSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FN6O2S/c1-9-8-10(2)23-15(19-9)20-16(21-23)26(24,25)22-14-12(17)6-5-11-4-3-7-18-13(11)14/h3-8,22H,1-2H3", "smiles": "Cc1cc(C)n2nc(nc2n1)S(=O)(=O)Nc3c(F)ccc4cccnc34"}, {"compound_id": 3212848, "pref_name": "TAPRIZOSIN", "inchikey": "OLYXPBZBZBVRGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N6O4S/c1-34-20-13-19-22(21(23(20)35-2)18-8-4-5-11-27-18)24(26)29-25(28-19)31-12-10-16-15(14-31)7-6-9-17(16)30-36(3,32)33/h4-9,11,13,30H,10,12,14H2,1-3H3,(H2,26,28,29)", "smiles": "COc1cc2nc(nc(N)c2c(c3ccccn3)c1OC)N4CCc5c(C4)cccc5N[S](C)(=O)=O"}, {"compound_id": 3457157, "pref_name": "ETHYL 3-CHLORO-4-(4-CHLOROPHENYLSULFONAMIDO)BENZOATE", "inchikey": "UGXYXPMCUICKPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2NO4S/c1-2-22-15(19)10-3-8-14(13(17)9-10)18-23(20,21)12-6-4-11(16)5-7-12/h3-9,18H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1"}, {"compound_id": 3244770, "pref_name": "N-BENZENESULPHONYLPYRROLE", "inchikey": "PPPXRIUHKCOOMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-9H", "smiles": "O=S(=O)(c1ccccc1)n1cccc1"}, {"compound_id": 3240200, "pref_name": "PIMELIC ACID, CALCIUM SALT", "inchikey": "USYJXNNLQOTDLW-UHFFFAOYSA-L", "inchi": "InChI=1S/C7H12O4.Ca/c8-6(9)4-2-1-3-5-7(10)11;/h1-5H2,(H,8,9)(H,10,11);/q;+2/p-2", "smiles": "[Ca++].[O-]C(=O)CCCCCC([O-])=O"}, {"compound_id": 3211759, "pref_name": "DIBENZOTHIOPHENE, 4-METHYL-", "inchikey": "NICUQYHIOMMFGV-UHFFFAOYSA-N", "smiles": "CC1=C2C(C3=CC=CC=C3S2)=CC=C1"}, {"compound_id": 2319155, "pref_name": "CYSTEINE", "inchikey": "XUJNEKJLAYXESH-REOHCLBHSA-N", "inchi": "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1", "smiles": "N[C@@H](CS)C(=O)O"}, {"compound_id": 3439281, "pref_name": "FURAN-2-YL METHYLENE-[3-(4-(3-(FURAN-2-YL METHYLENE)AMINO)PROPYL)-PIPERAZIN-1-YL)PROPYL]AMINE", "inchikey": "OIAIRSNXCWAIPN-KSTNYAOJSA-N", "inchi": "InChI=1S/C20H28N4O2/c1-5-19(25-15-1)17-21-7-3-9-23-11-13-24(14-12-23)10-4-8-22-18-20-6-2-16-26-20/h1-2,5-6,15-18H,3-4,7-14H2/b21-17+,22-18+", "smiles": "C(C\\N=C\\c1occc1)CN2CCN(CCC\\N=C\\c3occc3)CC2"}, {"compound_id": 3429222, "pref_name": "12-[2-(BENZYL-METHYL-AMINO)-ETHYL]-2,3-DIMETHOXY-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE", "inchikey": "VSRFWSKODMQGLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27N3O5/c1-31(16-18-7-5-4-6-8-18)9-10-32-28-21-13-26-27(37-17-36-26)14-23(21)30-15-22(28)19-11-24(34-2)25(35-3)12-20(19)29(32)33/h4-8,11-15H,9-10,16-17H2,1-3H3", "smiles": "COc1cc2C(=O)N(CCN(C)Cc3ccccc3)c4c(cnc5cc6OCOc6cc45)c2cc1OC"}, {"compound_id": 3198792, "pref_name": "FENSULFOTHION SULFONE", "inchikey": "VTFZEBCYVXMEBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17O5PS2/c1-4-14-17(18,15-5-2)16-10-6-8-11(9-7-10)19(3,12)13/h6-9H,4-5H2,1-3H3", "smiles": "CCOP(=S)(OCC)Oc1ccc(cc1)S(C)(=O)=O"}, {"compound_id": 3196523, "pref_name": "2,4-DIFLUOROBENZAMIDE", "inchikey": "KTXFXDMDYZIXSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5F2NO/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)", "smiles": "O=C(N)C1=CC=C(F)C=C1F"}, {"compound_id": 3255004, "pref_name": "PARGOLOL", "inchikey": "UFNAECVCKNHAKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO3/c1-5-10-19-14-8-6-7-9-15(14)20-12-13(18)11-17-16(2,3)4/h1,6-9,13,17-18H,10-12H2,2-4H3", "smiles": "CC(C)(C)NCC(O)COc1ccccc1OCC#C"}, {"compound_id": 3261166, "pref_name": "TOLMETIN GLUCURONIDE", "inchikey": "MEFIGCPEYJZFFC-ZFORQUDYSA-N", "inchi": "InChI=1S/C21H23NO9/c1-10-3-5-11(6-4-10)15(24)13-8-7-12(22(13)2)9-14(23)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h3-8,16-19,21,25-27H,9H2,1-2H3,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1", "smiles": "Cc1ccc(cc1)C(=O)c1ccc(CC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)n1C"}, {"compound_id": 3223302, "pref_name": "1H-BENZIMIDAZOLE, 2-(5-ETHYL-2-PYRIDINYL)-", "inchikey": "XOVPZXXZORJJCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3/c1-2-10-7-8-13(15-9-10)14-16-11-5-3-4-6-12(11)17-14/h3-9H,2H2,1H3,(H,16,17)", "smiles": "CCc1cnc(cc1)c1nc2c([nH]1)cccc2"}, {"compound_id": 3434671, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-PROPYLIMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "WKARNRMSBPAFQN-NTCAYCPXSA-N", "inchi": "InChI=1S/C12H16ClN5O2/c1-2-5-16-6-7-17(12(16)15-18(19)20)9-10-3-4-11(13)14-8-10/h3-4,8H,2,5-7,9H2,1H3/b15-12+", "smiles": "CCCN1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-]"}, {"compound_id": 3259629, "pref_name": "N-(2-AMINO-5-(PHENYLTHIO)PHENYL)-2-METHOXYACETAMIDE", "inchikey": "CTJWFLXXSAXYMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O2S/c1-19-10-15(18)17-14-9-12(7-8-13(14)16)20-11-5-3-2-4-6-11/h2-9H,10,16H2,1H3,(H,17,18)", "smiles": "COCC(=O)Nc1c(N)ccc(Sc2ccccc2)c1"}, {"compound_id": 3252744, "pref_name": "UREA, N-PROPYL-N-[2-(2,4,6-TRICHLOROPHENOXY)ETHYL]-", "inchikey": "MPNJTIZLDHWBFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18)", "smiles": "CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(N)=O"}, {"compound_id": 2321535, "pref_name": "VALOPICITABINE DIHYDROCHLORIDE", "inchikey": "XENHXZMAOSTXGD-DSMKLBDQSA-N", "inchi": "InChI=1S/C15H24N4O6.2ClH/c1-7(2)10(17)12(21)25-11-8(6-20)24-13(15(11,3)23)19-5-4-9(16)18-14(19)22;;/h4-5,7-8,10-11,13,20,23H,6,17H2,1-3H3,(H2,16,18,22);2*1H/t8-,10+,11-,13-,15-;;/m1../s1", "smiles": "CC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@]1(C)O.Cl.Cl"}, {"compound_id": 3244260, "pref_name": "PICEATANNOL", "inchikey": "CDRPUGZCRXZLFL-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+", "smiles": "C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O"}, {"compound_id": 3236981, "pref_name": "HYPOXANTHINE", "inchikey": "FDGQSTZJBFJUBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)", "smiles": "O=c1nc[nH]c2nc[nH]c12"}, {"compound_id": 3208590, "pref_name": "(PERFLUOROTETRADECYL)ETHYL 2-METHYL-2-PROPENOATE", "inchikey": "KLVRPMUTIRAYBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H9F29O2/c1-5(2)6(50)51-4-3-7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)17(41,42)18(43,44)19(45,46)20(47,48)49/h1,3-4H2,2H3", "smiles": "C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C"}, {"compound_id": 3457754, "pref_name": "5-METHOXY-1'-(((S)-TETRAHYDROFURAN-2-YL)METHYL)-2H-SPIRO[FURO[2,3-C]PYRIDINE-3,3'-INDOLIN]-2'-ONE", "inchikey": "ZPBJZVCHEDJNGK-SZQRVLIRSA-N", "inchi": "InChI=1S/C20H20N2O4/c1-24-18-9-15-17(10-21-18)26-12-20(15)14-6-2-3-7-16(14)22(19(20)23)11-13-5-4-8-25-13/h2-3,6-7,9-10,13H,4-5,8,11-12H2,1H3/t13-,20?/m0/s1", "smiles": "COc1cc2c(OCC23C(=O)N(C[C@@H]4CCCO4)c5ccccc35)cn1"}, {"compound_id": 3453504, "pref_name": "N-(2,6-DIFLUOROPHENYL)-2-(5-FLUORO-2-OXO-1,2-DIHYDRO-3HINDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "YWZJALQWSXTZSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F3N4OS/c16-7-4-5-11-8(6-7)12(14(23)19-11)21-22-15(24)20-13-9(17)2-1-3-10(13)18/h1-6H,(H,19,21,23)(H2,20,22,24)", "smiles": "Fc1ccc2NC(=O)\\C(=N/NC(=S)Nc3c(F)cccc3F)\\c2c1"}, {"compound_id": 3259638, "pref_name": "1,3-DIOXOLANE-4-METHANOL, 2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-, 4-METHYLBENZENESULFONATE (ESTER), (2R,4R)-REL-", "inchikey": "WAXNIYHZFWRPGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)OCC1COC(Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl"}, {"compound_id": 3202937, "pref_name": "N-[(2-CHLOROPHENYL)METHYL]THIOPHENE-2-ETHYLAMINE HYDROCHLORIDE", "inchikey": "KEOKHDKWKYGPGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClNS/c14-13-6-2-1-4-11(13)10-15-8-7-12-5-3-9-16-12/h1-6,9,15H,7-8,10H2", "smiles": "[H+].[Cl-].Clc1ccccc1CNCCc2sccc2"}, {"compound_id": 2324137, "pref_name": "SERABELISIB", "inchikey": "BLGWHBSBBJNKJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)", "smiles": "Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCOCC5)n4c3)ccc2o1"}, {"compound_id": 3200329, "pref_name": "2,2',3,4,5,6-HEXABROMOBIPHENYL", "inchikey": "DJHWAIPYZDRNMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H", "smiles": "BrC1=CC=CC=C1C1=C(Br)C(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3455281, "pref_name": "3-(2-BROMOBENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "QULSVMKLFGCNNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14BrF3N2O/c1-12-9-16(13-6-4-7-15(10-13)19(21,22)23)18(25-24-12)26-11-14-5-2-3-8-17(14)20/h2-10H,11H2,1H3", "smiles": "Cc1cc(c(OCc2ccccc2Br)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3451349, "pref_name": "N'-(2-NITROBENZYLIDENE)-4-(1H-2,5-DIMETHYLPYRROL-1-YL)BENZOHYDRAZIDE", "inchikey": "DHWVQLOGARKAHP-FYJGNVAPSA-N", "inchi": "InChI=1S/C20H18N4O3/c1-14-7-8-15(2)23(14)18-11-9-16(10-12-18)20(25)22-21-13-17-5-3-4-6-19(17)24(26)27/h3-13H,1-2H3,(H,22,25)/b21-13+", "smiles": "Cc1ccc(C)n1c2ccc(cc2)C(=O)N\\N=C\\c3ccccc3[N+](=O)[O-]"}, {"compound_id": 3441008, "pref_name": "METHYL 3-(3-METHOXYPHENYL)PROPANOATE", "inchikey": "FYJALTJARZKGEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-13-10-5-3-4-9(8-10)6-7-11(12)14-2/h3-5,8H,6-7H2,1-2H3", "smiles": "COC(=O)CCc1cccc(OC)c1"}, {"compound_id": 3245761, "pref_name": "2-[3-[1-[4-[(ACETAMIDO)SULPHONYL]BUTYL]-5,6-DICHLORO-3-ETHYL-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-YLIDENE]PROP-1-ENYL]-3-ETHYL-5-PHENYLBENZOXAZOLIUM BROMIDE", "inchikey": "QURZVYYMLRHGOA-UHFFFAOYSA-N", "inchi": "InChI=1/C33H34Cl2N4O4S.BrH/c1-4-37-28-21-26(34)27(35)22-29(28)39(18-9-10-19-44(41,42)36-23(3)40)32(37)14-11-15-33-38(5-2)30-20-25(16-17-31(30)43-33)24-12-7-6-8-13-24;/h6-8,11-17,20-22H,4-5,9-10,18-19H2,1-3H3;1H", "smiles": "[Br-].O=C(NS(=O)(=O)CCCCN1C2=CC(Cl)=C(Cl)C=C2N(C1=CC=CC=3OC4=CC=C(C=C4[N+]3CC)C=5C=CC=CC5)CC)C"}, {"compound_id": 3458167, "pref_name": "3,5-DIAMINO-1-(BENZOTHIAZOL-2''-YL)-4-(4'-FLUOROPHENYLAZO)PYRAZOLE", "inchikey": "VYLCUWHJURVXIX-QURGRASLSA-N", "inchi": "InChI=1S/C16H12FN7S/c17-9-5-7-10(8-6-9)21-22-13-14(18)23-24(15(13)19)16-20-11-3-1-2-4-12(11)25-16/h1-8H,19H2,(H2,18,23)/b22-21+", "smiles": "Nc1nn(c(N)c1N=Nc2ccc(F)cc2)c3nc4ccccc4s3"}, {"compound_id": 3460240, "pref_name": "2-BUTYL-1-[[(1H-TETRAZOLE-5-YL)BIPHENYL-4-YL]METHYL)]-N,N-DIETHYL-1H-BENZIMIDAZOL-5-AMINE", "inchikey": "DRBSRKHMFGJWKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33N7/c1-4-7-12-28-30-26-19-23(35(5-2)6-3)17-18-27(26)36(28)20-21-13-15-22(16-14-21)24-10-8-9-11-25(24)29-31-33-34-32-29/h8-11,13-19H,4-7,12,20H2,1-3H3,(H,31,32,33,34)", "smiles": "CCCCc1nc2cc(ccc2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5)N(CC)CC"}, {"compound_id": 3452292, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-6-CHLORO-N,N-DIETHYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "KTLYVMHWENVCAM-FIIPNDBVSA-N", "inchi": "InChI=1S/C23H35ClN2O2/c1-5-26(6-2)21(28)17-8-7-15-14-13-25-20-19(24)18(27)10-12-23(20,4)16(14)9-11-22(15,17)3/h14-17,25H,5-13H2,1-4H3/t14-,15-,16-,17+,22-,23+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3447948, "pref_name": "4-CHLORO-1-METHYL-N-(4-(P-TOLYLOXY)BENZYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WMWBRKZTQNSHQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClF3N3O2/c1-12-3-7-14(8-4-12)29-15-9-5-13(6-10-15)11-25-19(28)17-16(21)18(20(22,23)24)26-27(17)2/h3-10H,11H2,1-2H3,(H,25,28)", "smiles": "Cc1ccc(Oc2ccc(CNC(=O)c3c(Cl)c(nn3C)C(F)(F)F)cc2)cc1"}, {"compound_id": 3231512, "pref_name": "(3-HYDROXY-P-TOLYL)UREA", "inchikey": "ANLILZBBUVRVRP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N2O2/c1-5-2-3-6(4-7(5)11)10-8(9)12/h2-4,11H,1H3,(H3,9,10,12)", "smiles": "O=C(N)NC1=CC=C(C(O)=C1)C"}, {"compound_id": 3216620, "pref_name": "4-(2-CYANOPHENOXY)-6-HYDROXYPYRIMIDINE", "inchikey": "AEPJWPTWMHUKLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7N3O2/c12-6-8-3-1-2-4-9(8)16-11-5-10(15)13-7-14-11/h1-5,7H,(H,13,14,15)", "smiles": "Oc1cc(Oc2ccccc2C#N)ncn1"}, {"compound_id": 3215269, "pref_name": "PERFLUOROHEXYL PHOSPHONIC ACID (PFHXPA)", "inchikey": "AGCUFKNHQDVTAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2F13O3P/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H2,20,21,22)", "smiles": "FC(F)(C(F)(F)P(O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3235553, "pref_name": "4-METHOXY-N-{2-[2-(PIPERIDIN-2-YL)ETHYL]PHENYL}BENZAMIDE", "inchikey": "QLMVRMLCNYDKJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O2/c1-25-19-13-10-17(11-14-19)21(24)23-20-8-3-2-6-16(20)9-12-18-7-4-5-15-22-18/h2-3,6,8,10-11,13-14,18,22H,4-5,7,9,12,15H2,1H3,(H,23,24)", "smiles": "COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1"}, {"compound_id": 3248926, "pref_name": "CHEMBL395753", "inchikey": "XYMPPRJBUSAOQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O5/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,15-16,18-19H,5H2", "smiles": "OC1=CC=C(CC(=O)C2=C(O)C=C(O)C=C2O)C=C1"}, {"compound_id": 3446694, "pref_name": "3-(4-(2,4-DICHLOROPHENYL)THIAZOL-2-YL)-2-IMINOTHIAZOLIDIN-4-ONE", "inchikey": "KGSUAWOGFODSJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl2N3OS2/c13-6-1-2-7(8(14)3-6)9-4-20-12(16-9)17-10(18)5-19-11(17)15/h1-4,15H,5H2", "smiles": "Clc1ccc(c(Cl)c1)c2csc(n2)N3C(=N)SCC3=O"}, {"compound_id": 3200259, "pref_name": "5'-OXO-CLINDAMYCIN", "inchikey": "MQJODWIMZXTPFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31ClN2O6S/c1-5-6-9-7-10(21(3)17(9)26)16(25)20-11(8(2)19)15-13(23)12(22)14(24)18(27-15)28-4/h8-15,18,22-24H,5-7H2,1-4H3,(H,20,25)", "smiles": "CCCC1CC(N(C)C1=O)C(=O)NC(C(C)Cl)C1OC(SC)C(O)C(O)C1O"}, {"compound_id": 3456643, "pref_name": "CIS-1,2,3,4,5,6-HEXAHYDROPHTHALOYL-L-THREONINE", "inchikey": "YZRNDUASCRBMLX-HXFLIBJXSA-N", "inchi": "InChI=1S/C12H17NO5/c1-6(14)9(12(17)18)13-10(15)7-4-2-3-5-8(7)11(13)16/h6-9,14H,2-5H2,1H3,(H,17,18)/t6-,7-,8+,9+/m1/s1", "smiles": "C[C@@H](O)[C@H](N1C(=O)[C@@H]2CCCC[C@@H]2C1=O)C(=O)O"}, {"compound_id": 3438102, "pref_name": "N'-(3-(METHYLTHIO)BENZYLIDENE)DODECANEHYDRAZIDE", "inchikey": "HWMPMWWZWUBZAD-HEHNFIMWSA-N", "inchi": "InChI=1S/C20H32N2OS/c1-3-4-5-6-7-8-9-10-11-15-20(23)22-21-17-18-13-12-14-19(16-18)24-2/h12-14,16-17H,3-11,15H2,1-2H3,(H,22,23)/b21-17+", "smiles": "CCCCCCCCCCCC(=O)N\\N=C\\c1cccc(SC)c1"}, {"compound_id": 3442316, "pref_name": "9,9-DIMETHYL-12-THIOPHEN-2YL-8,9,10,12-TETRAHYDRO-BENZO[A]XANTHENES-11-THIONE", "inchikey": "SZFSIEWZZSIFQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20OS2/c1-23(2)12-17-21(18(25)13-23)22(19-8-5-11-26-19)20-15-7-4-3-6-14(15)9-10-16(20)24-17/h3-11,22H,12-13H2,1-2H3", "smiles": "CC1(C)CC2=C(C(c3cccs3)c4c(O2)ccc5ccccc45)C(=S)C1"}, {"compound_id": 3200319, "pref_name": "2,2-DICHLORO-N-[3-HYDROXY-1-{[(MORPHOLIN-4-YL)ACETYL]OXY}-1-(4-NITROPHENYL)PROPAN-2-YL]ETHANIMIDIC ACID (CHLORAMPHENICOL 4-MORPHOLINEACETATE)", "inchikey": "ITLKERMFQPDNAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21Cl2N3O7/c18-16(19)17(25)20-13(10-23)15(11-1-3-12(4-2-11)22(26)27)29-14(24)9-21-5-7-28-8-6-21/h1-4,13,15-16,23H,5-10H2,(H,20,25)", "smiles": "OCC(NC(=O)C(Cl)Cl)C(OC(=O)CN1CCOCC1)c1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3458398, "pref_name": "2-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)THIAZOL-4(5H)-ONE", "inchikey": "OPJJIZQEKJZUKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F2N3OS/c19-12-7-4-8-13(20)17(12)15-9-14(11-5-2-1-3-6-11)22-23(15)18-21-16(24)10-25-18/h1-8,15H,9-10H2", "smiles": "Fc1cccc(F)c1C2CC(=NN2C3=NC(=O)CS3)c4ccccc4"}, {"compound_id": 3441580, "pref_name": "(E)-13-(ETHOXYIMINO)AZACYCLOHEXADECAN-2-ONE", "inchikey": "OOPWYZNDXFKKEK-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H32N2O2/c1-2-21-19-16-12-9-7-5-3-4-6-8-10-14-17(20)18-15-11-13-16/h2-15H2,1H3,(H,18,20)/b19-16+", "smiles": "CCO\\N=C\\1/CCCCCCCCCCC(=O)NCCC1"}, {"compound_id": 3246384, "pref_name": "ANHYDROERYTHROMYCIN A", "inchikey": "YKAVHPRGGAUFDN-JTQLBUQXSA-N", "inchi": "InChI=1S/C37H65NO12/c1-14-25-36(10)29(40)22(6)37(50-36)18(2)16-35(9,49-37)31(48-33-27(39)24(38(11)12)15-19(3)44-33)20(4)28(21(5)32(42)46-25)47-26-17-34(8,43-13)30(41)23(7)45-26/h18-31,33,39-41H,14-17H2,1-13H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,33+,34-,35-,36-,37+/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@]2(C)C[C@@H](C)[C@]3(O2)O[C@@]1(C)[C@H](O)[C@H]3C"}, {"compound_id": 3245542, "pref_name": "3-(4-CHLOROPHENYL)-2-CYCLOPROPYL-4-(1H-1,2,4-TRIAZOL-1-YL)BUTANE-1,3-DIOL", "inchikey": "IVFRBVSPAOYOOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3O2/c16-13-5-3-12(4-6-13)15(21,8-19-10-17-9-18-19)14(7-20)11-1-2-11/h3-6,9-11,14,20-21H,1-2,7-8H2", "smiles": "OCC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1"}, {"compound_id": 3243823, "pref_name": "N-[2-[2-[BIS(2-METHYLPROPYL)PHENOXY]ETHOXY]ETHYL]-N,N-DIMETHYLAMINE", "inchikey": "UQHKVRFAYPCQOO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H35NO2/c1-16(2)14-18-8-7-9-20(19(18)15-17(3)4)23-13-12-22-11-10-21(5)6/h7-9,16-17H,10-15H2,1-6H3", "smiles": "O(C1=CC=CC(=C1CC(C)C)CC(C)C)CCOCCN(C)C"}, {"compound_id": 3227884, "pref_name": "METHACRYLALDEHYDE", "inchikey": "STNJBCKSHOAVAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3", "smiles": "CC(=C)C=O"}, {"compound_id": 3203754, "pref_name": "L-DILACTIDE", "inchikey": "JJTUDXZGHPGLLC-IMJSIDKUSA-N", "inchi": "InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3/t3-,4-/m0/s1", "smiles": "C[C@@H]1OC(=O)[C@H](C)OC1=O"}, {"compound_id": 3252606, "pref_name": "CIS-1,2-DIAMINOCYCLOHEXANE SULFATE", "inchikey": "SSJXIUAHEKJCMH-OLQVQODUSA-N", "inchi": "InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+", "smiles": "N[C@@H]1CCCC[C@@H]1N.O[S](O)(=O)=O;[NH3+][C@H]1CCCC[C@H]1[NH3+]"}, {"compound_id": 3440164, "pref_name": "3-(4-METHOXYPHENYL)-5-(4-FLUOROPHENYL)AMINO-6-(4-FLUOROPHENYL)THIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "WZNMTYXHVOPYAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16F2N4O2S2/c1-32-19-12-10-17(11-13-19)29-21-20(34-24(29)33)22(31)30(18-8-4-15(26)5-9-18)23(28-21)27-16-6-2-14(25)3-7-16/h2-13H,1H3,(H,27,28)", "smiles": "COc1ccc(cc1)N2C(=S)SC3=C2N=C(Nc4ccc(F)cc4)N(C3=O)c5ccc(F)cc5"}, {"compound_id": 3430354, "pref_name": "[2-(4-METHANESULFONYLPHENYL)-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]-(3-METHYLBENZYL)AMINE ", "inchikey": "SNFGCKVCPRRLSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3O2S/c1-13-4-3-5-14(10-13)12-24-18-11-17(20(21,22)23)25-19(26-18)15-6-8-16(9-7-15)29(2,27)28/h3-11H,12H2,1-2H3,(H,24,25,26)", "smiles": "Cc1cccc(CNc2cc(nc(n2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)c1"}, {"compound_id": 3251083, "pref_name": "ETHENETRICARBONITRILE, [4-[BUTYL(2-PHENYLETHYL)AMINO]PHENYL]-", "inchikey": "TVMZZRBABRWPFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4/c1-2-3-14-27(15-13-19-7-5-4-6-8-19)22-11-9-20(10-12-22)23(18-26)21(16-24)17-25/h4-12H,2-3,13-15H2,1H3", "smiles": "CCCCN(CCc1ccccc1)c1ccc(cc1)C(C#N)=C(C#N)C#N"}, {"compound_id": 3253725, "pref_name": "A-[2,3-DIHYDRO-3-(TETRAHYDRO-1,3-DIMETHYL-2,4,6-TRIOXO-5(2H)-PYRIMIDINYLIDENE)-1H-ISOINDOL-1-YLIDENE]-1H-BENZIMIDAZOLE-2-ACETONITRILE", "inchikey": "RXQFNYIQKDNLMM-UHFFFAOYSA-N", "inchi": "InChI=1/C23H16N6O3/c1-28-21(30)17(22(31)29(2)23(28)32)19-13-8-4-3-7-12(13)18(27-19)14(11-24)20-25-15-9-5-6-10-16(15)26-20/h3-10,27H,1-2H3,(H,25,26)", "smiles": "CN1C(=O)C(=c2c3ccccc3c(=C(C#N)c4[nH]c5ccccc5n4)[nH]2)C(=O)N(C1=O)C"}, {"compound_id": 3194101, "pref_name": "CLOXIMATE", "inchikey": "TXUGZLRUFAAHAO-LFIBNONCSA-N", "inchi": "InChI=1S/C14H19ClN2O3/c1-11(12-4-6-13(15)7-5-12)16-20-10-14(18)19-9-8-17(2)3/h4-7H,8-10H2,1-3H3/b16-11+", "smiles": "CN(C)CCOC(=O)CON=C(/C)c1ccc(Cl)cc1"}, {"compound_id": 3431072, "pref_name": "(S)-2-(3-(4-AMINOPHENYL)IMIDAZO[1,2-B]PYRIDAZIN-6-YLAMINO)-3-METHYLBUTAN-1-OL", "inchikey": "MTSRWGLEMVERFA-CQSZACIVSA-N", "inchi": "InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-7-8-17-19-9-15(22(17)21-16)12-3-5-13(18)6-4-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1", "smiles": "CC(C)[C@@H](CO)Nc1ccc2ncc(c3ccc(N)cc3)n2n1"}, {"compound_id": 3248510, "pref_name": "ERYTHRULOSE", "inchikey": "UQPHVQVXLPRNCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2", "smiles": "OCC(O)C(=O)CO"}, {"compound_id": 3246874, "pref_name": "1-BUTANESULFONAMIDE, 1,1,2,2,3,3,4,4,4-NONAFLUORO-N-(PHENYLMETHYL)-", "inchikey": "WZKSJOOHUDPYFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F9NO2S/c12-8(13,10(16,17)18)9(14,15)11(19,20)24(22,23)21-6-7-4-2-1-3-5-7/h1-5,21H,6H2", "smiles": "C1=CC=C(C=C1)CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3222248, "pref_name": "BENZENE, 1,4-DINITROSO-", "inchikey": "MKZXROSCOHNKDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4H", "smiles": "O=Nc1ccc(cc1)N=O"}, {"compound_id": 3199403, "pref_name": "3-[(4-AMINO-2,2-DIOXIDO-1H-2,1,3-BENZOTHIADIAZIN-5-YL)OXY]-2,2-DIMETHYL-N-PROPYLPROPANAMIDE", "inchikey": "BLUFUTBSOUBUDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4O4S/c1-4-8-17-14(20)15(2,3)9-23-11-7-5-6-10-12(11)13(16)19-24(21,22)18-10/h5-7,18H,4,8-9H2,1-3H3,(H2,16,19)(H,17,20)", "smiles": "CCCNC(=O)C(C)(C)COc2cccc1NS(=O)(=O)N=C(N)c12"}, {"compound_id": 3229391, "pref_name": "OCTADECANOIC ACID, 12-[(1-OXOOCTADECYL)OXY]-, 2-OCTYLDODECYL ESTER", "inchikey": "XMFXBMLFOSSELI-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H110O4/c1-5-9-13-17-20-22-23-24-25-26-27-28-34-39-45-51-56(58)60-54(48-42-16-12-8-4)49-43-37-32-29-30-33-38-44-50-55(57)59-52-53(46-40-35-19-15-11-7-3)47-41-36-31-21-18-14-10-6-2/h53-54H,5-52H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3247273, "pref_name": "(6)-GINGEROL", "inchikey": "NLDDIKRKFXEWBK-AWEZNQCLSA-N", "inchi": "InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1", "smiles": "CCCCC[C@H](O)CC(=O)CCc1cc(OC)c(O)cc1"}, {"compound_id": 3211434, "pref_name": "NODULARIN", "inchikey": "IXBQSRWSVIBXNC-HSKGSTCASA-N", "inchi": "InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1", "smiles": "NC(=N)NCCC[C@@H]2NC(=O)[C@@H](C)[C@@H](NC(=O)C(=CC)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](/C=C/C(/C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC2=O)C(=O)O)C(O)=O"}, {"compound_id": 3206052, "pref_name": "2-[[5-ACETAMIDO-4-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-2-METHOXYPHENYL](2-HYDROXYETHYL)AMINO]ETHYL ACETATE", "inchikey": "PTFFWQCVPCXSOG-UHFFFAOYSA-N", "inchi": "InChI=1/C21H23ClN6O9/c1-12(30)23-16-10-18(26(4-6-29)5-7-37-13(2)31)20(36-3)11-17(16)24-25-21-15(22)8-14(27(32)33)9-19(21)28(34)35/h8-11,29H,4-7H2,1-3H3,(H,23,30)", "smiles": "O=C(OCCN(C1=CC(NC(=O)C)=C(N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=C1OC)CCO)C"}, {"compound_id": 3253731, "pref_name": "12:2 FLUOROTELOMER ALDEHYDE", "inchikey": "OFHYKJHONPWSJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H3F25O/c15-3(16,1-2-40)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h2H,1H2", "smiles": "O=CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3428355, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-2,5-DIOXO-3-PHENETHYL-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "CXFPZCWCMDELAK-HFTWOUSFSA-N", "inchi": "InChI=1S/C32H38N4O4/c1-4-6-13-29-33-22-27(36(29)23-25-14-16-26(17-15-25)31(38)40-3)21-28-30(37)35(19-7-5-2)32(39)34(28)20-18-24-11-9-8-10-12-24/h8-12,14-17,21-22H,4-7,13,18-20,23H2,1-3H3/b28-21-", "smiles": "CCCCN1C(=O)N(CCc2ccccc2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3454644, "pref_name": "5-(4-BROMOPHENYLIMINO)-3,4-DIMETHYL-1,3,4-THIADIAZOLIDINE-2-THIONE", "inchikey": "VWILMLOPRDSTLW-XFXZXTDPSA-N", "inchi": "InChI=1S/C10H10BrN3S2/c1-13-9(16-10(15)14(13)2)12-8-5-3-7(11)4-6-8/h3-6H,1-2H3/b12-9-", "smiles": "CN1N(C)\\C(=N\\c2ccc(Br)cc2)\\SC1=S"}, {"compound_id": 3217227, "pref_name": "NONAMETHYLENEDIAMINE", "inchikey": "SXJVFQLYZSNZBT-UHFFFAOYSA-P", "inchi": "InChI=1S/C9H22N2/c10-8-6-4-2-1-3-5-7-9-11/h1-11H2/p+2", "smiles": "[NH3+]CCCCCCCCC[NH3+]"}, {"compound_id": 3253280, "pref_name": "2,3-DIBROMO-3-(4-NITROPHENYL)PROPIOPHENONE", "inchikey": "RECMEXFQKOOMMK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11Br2NO3/c16-13(10-6-8-12(9-7-10)18(20)21)14(17)15(19)11-4-2-1-3-5-11/h1-9,13-14H", "smiles": "O=C(C=1C=CC=CC1)C(Br)C(Br)C2=CC=C(C=C2)[N+](=O)[O-]"}, {"compound_id": 3432845, "pref_name": "(2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-AMINO-17-(2-AMINO-2-OXOETHYL)-2-BENZYL-5-(CARBOXYMETHYL)-13-HYDROXY-14-ISOBUTYL-20-ISOPROPYL-8,11-DIMETHYL-4,7,10,16,19,22-HEXAOXO-3,6,9,15,18,21-HEXAAZAPENTACOSANE-1,25-DIOIC ACID", "inchikey": "JCNFYXCBSRPSLY-QYTLZHMISA-N", "inchi": "InChI=1S/C39H60N8O14/c1-18(2)12-24(43-36(57)25(16-29(41)49)45-38(59)32(19(3)4)47-35(56)23(40)15-30(50)51)28(48)13-20(5)33(54)42-21(6)34(55)44-26(17-31(52)53)37(58)46-27(39(60)61)14-22-10-8-7-9-11-22/h7-11,18-21,23-28,32,48H,12-17,40H2,1-6H3,(H2,41,49)(H,42,54)(H,43,57)(H,44,55)(H,45,59)(H,46,58)(H,47,56)(H,50,51)(H,52,53)(H,60,61)/t20-,21+,23+,24+,25+,26+,27+,28+,32+/m1/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O"}, {"compound_id": 3256651, "pref_name": "OCTAHYDRO-3,3,5,5-TETRAMETHYLNAPHTHALENE-2(1H)-ONE", "inchikey": "DGPIAHAFWKJURE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-13(2)7-5-6-10-8-12(15)14(3,4)9-11(10)13/h10-11H,5-9H2,1-4H3", "smiles": "O=C1CC2CCCC(C)(C)C2CC1(C)C"}, {"compound_id": 3257114, "pref_name": "1,2,3,4,7-PENTACHLORODIBENZO-P-DIOXIN", "inchikey": "WRNGAZFESPEMCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-1-2-5-6(3-4)19-12-10(17)8(15)7(14)9(16)11(12)18-5/h1-3H", "smiles": "ClC1=CC=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC2=C1;Clc1ccc2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c1"}, {"compound_id": 3197453, "pref_name": "2-(4-SEC-BUTYLPHENOXY)ETHANOL", "inchikey": "XMPKZDNQLSEWRU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2/c1-3-10(2)11-4-6-12(7-5-11)14-9-8-13/h4-7,10,13H,3,8-9H2,1-2H3", "smiles": "OCCOC1=CC=C(C=C1)C(C)CC"}, {"compound_id": 3456721, "pref_name": "N-ETHYL-N-METHYL-4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "GMKNSGBPQBZMKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3S/c1-6-18(3)16(19)15-14(17-10(2)22-15)11-7-8-12(20-4)13(9-11)21-5/h7-9H,6H2,1-5H3", "smiles": "CCN(C)C(=O)c1sc(C)nc1c2ccc(OC)c(OC)c2"}, {"compound_id": 3216743, "pref_name": "METHYL N-(3-(ACETYLAMINO)PHENYL)-N-ETHYL-BETA-ALANINATE", "inchikey": "AOEBDRLRNJNHSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O3/c1-4-16(9-8-14(18)19-3)13-7-5-6-12(10-13)15-11(2)17/h5-7,10H,4,8-9H2,1-3H3,(H,15,17)", "smiles": "CCN(CCC(=O)OC)c1cccc(NC(=O)C)c1"}, {"compound_id": 2124935, "pref_name": "PENTAZOCINE LACTATE", "inchikey": "QNLDTXPVZPRSAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO.C3H6O3/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;1-2(4)3(5)6/h5-7,12,14,18,21H,8-11H2,1-4H3;2,4H,1H3,(H,5,6)", "smiles": "CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.CC(O)C(=O)O"}, {"compound_id": 3219045, "pref_name": "ETHYLHEXYL NEOPEN- TANOATE", "inchikey": "DGGIWFWLKMKNQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-6-8-9-11(7-2)10-15-12(14)13(3,4)5/h11H,6-10H2,1-5H3", "smiles": "CCCCC(CC)COC(=O)C(C)(C)C"}, {"compound_id": 3200118, "pref_name": "DECYL PROP-2-ENOATE", "inchikey": "FWLDHHJLVGRRHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-15-13(14)4-2/h4H,2-3,5-12H2,1H3", "smiles": "CCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3437757, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(3-CHLOROPHENYL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "QETSABMWMLZVEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl2N2O7S/c1-3-32-21(27)19-17(13-7-5-9-15(23)11-13)26(25-29)18(14-8-6-10-16(24)12-14)20(34(19,30)31)22(28)33-4-2/h5-12,17-20H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2cccc(Cl)c2)c3cccc(Cl)c3"}, {"compound_id": 3450259, "pref_name": "4-(3-FLUOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "WBYOPVMUUKFMPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10FNO/c15-12-6-3-5-10(8-12)14-13-7-2-1-4-11(13)9-17-16-14/h1-8H,9H2", "smiles": "Fc1cccc(c1)C2=NOCc3ccccc23"}, {"compound_id": 3209748, "pref_name": "TRIBUTYLTIN NEODECANOATE", "inchikey": "VQDRCPXJECPFKI-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H20O2.3C4H9.Sn/c1-10(2,3)8-6-4-5-7-9(11)12;3*1-3-4-2;/h4-8H2,1-3H3,(H,11,12);3*1,3-4H2,2H3;/q;;;;+1/p-1", "smiles": "CCCC[Sn](CCCC)(CCCC)OC(=O)CCCCCC(C)(C)C"}, {"compound_id": 3238818, "pref_name": "7-OXA-3,20-DIAZADISPIRO[5.1.11.2]HENEICOSANE-20-PROPANOIC ACID, 2,2,4,4-TETRAMETHYL-21-OXO-, TETRADECYL ESTER", "inchikey": "OLBWDGJTEXRJLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H72N2O4/c1-6-7-8-9-10-11-12-13-17-20-23-26-31-44-34(42)28-27-33-37(4,5)41-36(2,3)32-39(33)35(43)40-38(45-39)29-24-21-18-15-14-16-19-22-25-30-38/h33,41H,6-32H2,1-5H3,(H,40,43)/t33-,39+/m0/s1", "smiles": "CCCCCCCCCCCCCCOC(=O)CCC1C2(CC(C)(C)NC1(C)C)OC1(CCCCCCCCCCC1)NC2=O"}, {"compound_id": 3452752, "pref_name": "5-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)-N'-(1-P-TOLYLETHYLIDENE)ACETOHYDRAZIDE", "inchikey": "UATATLRKNJMRQC-OVVQPSECSA-N", "inchi": "InChI=1S/C25H26N6OS2/c1-16(2)21-14-33-24(26-21)23-29-30-25(31(23)20-8-6-5-7-9-20)34-15-22(32)28-27-18(4)19-12-10-17(3)11-13-19/h5-14,16H,15H2,1-4H3,(H,28,32)/b27-18+", "smiles": "CC(C)c1csc(n1)c2nnc(SCC(=O)N\\N=C(/C)\\c3ccc(C)cc3)n2c4ccccc4"}, {"compound_id": 3442102, "pref_name": "(E)-METHYL 2-(2-(((Z)-AMINO(3,5-BIS(TRIFLUOROMETHYL)PHENYL)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "FSUDVJCZALEDMW-LQKURTRISA-N", "inchi": "InChI=1S/C20H17F6N3O4/c1-31-18(30)16(28-32-2)15-6-4-3-5-11(15)10-33-29-17(27)12-7-13(19(21,22)23)9-14(8-12)20(24,25)26/h3-9H,10H2,1-2H3,(H2,27,29)/b28-16+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/N)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3460794, "pref_name": "4-[(2-BROMO-BENZYLIDINE)-AMINO]-2-[4-(5-MERCAPTO-[1,3,4]OXADIAZOL-2-YL)PHENYL]-5-METHYL-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE", "inchikey": "KZGFHAGPFSHPKD-KEBDBYFISA-N", "inchi": "InChI=1S/C18H13BrN6O2S/c1-11-23-25(14-8-6-12(7-9-14)16-21-22-17(28)27-16)18(26)24(11)20-10-13-4-2-3-5-15(13)19/h2-10H,1H3,(H,22,28)/b20-10+", "smiles": "CC1=NN(C(=O)N1\\N=C\\c2ccccc2Br)c3ccc(cc3)c4oc(S)nn4"}, {"compound_id": 3449439, "pref_name": "6-BUTYL-2-ETHOXY-4H-1,3,2-BENZODIOXAPHOSPHORIN 2-SULFIDE", "inchikey": "QTZYYPZXXKDLNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19O3PS/c1-3-5-6-11-7-8-13-12(9-11)10-15-17(18,16-13)14-4-2/h7-9H,3-6,10H2,1-2H3", "smiles": "CCCCc1ccc2OP(=S)(OCC)OCc2c1"}, {"compound_id": 3222172, "pref_name": "ALLETORPHINE", "inchikey": "OSQIRUUENNTOQL-MWFGDBNCSA-N", "inchi": "InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19?,20?,23?,24-,25?,26?,27?/m1/s1", "smiles": "CCC[C@@](C)(O)C1CC23C=CC1(OC)C4Oc5c(O)ccc6CC2N(CCC34c56)CC=C"}, {"compound_id": 3207683, "pref_name": "1,7-HEPTANEDIOL", "inchikey": "SXCBDZAEHILGLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2", "smiles": "OCCCCCCCO"}, {"compound_id": 3216225, "pref_name": "5-HYDROXYMETHYLTHIAZOLE", "inchikey": "WKBQQWDVVHGWDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NOS/c6-2-4-1-5-3-7-4/h1,3,6H,2H2", "smiles": "OCc1cncs1"}, {"compound_id": 3252499, "pref_name": "TP_7452", "inchikey": "QGLMDGAZUQSORY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O2/c1-11(2)13-5-7-14(8-6-13)16-10-9-15(12(3)4)17(19)18(16)20/h5-12,19-20H,1-4H3", "smiles": "CC(C)c1ccc(cc1)-c1ccc(C(C)C)c(O)c1O"}, {"compound_id": 2320160, "pref_name": "CG-400549", "inchikey": "YCLREGRRHGLOAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3", "smiles": "Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O"}, {"compound_id": 3247497, "pref_name": "CYCLOHEXYL(2,2-DIMETHOXYETHYL)AMMONIUM CHLORIDE", "inchikey": "VAPIPGSCONDQCL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21NO2.ClH/c1-12-10(13-2)8-11-9-6-4-3-5-7-9;/h9-11H,3-8H2,1-2H3;1H", "smiles": "[Cl-].O(C)C(OC)C[NH2+]C1CCCCC1"}, {"compound_id": 3199741, "pref_name": "2,3-DIHYDRO-1,4-BENZODIOXIN-6-METHANOL", "inchikey": "FFLHNBGNAWYMRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,10H,3-4,6H2", "smiles": "OCc1cc2c(OCCO2)cc1"}, {"compound_id": 3199885, "pref_name": "(PROPOXYMETHYL)BENZENE", "inchikey": "RPTKMZRQBREOMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-2-8-11-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "smiles": "CCCOCc1ccccc1"}, {"compound_id": 2127234, "pref_name": "LOMETREXOL", "inchikey": "ZUQBAQVRAURMCL-DOMZBBRYSA-N", "inchi": "InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1", "smiles": "Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2"}, {"compound_id": 3196210, "pref_name": "MONOISOBUTYLPHTHALIC ACID", "inchikey": "WXVFMRKUWGIPRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-7(2)6-8-4-3-5-9(11(13)14)10(8)12(15)16/h3-5,7H,6H2,1-2H3,(H,13,14)(H,15,16)", "smiles": "CC(C)CC1=CC=CC(C(O)=O)=C1C(O)=O"}, {"compound_id": 3247648, "pref_name": "N-HEXANE", "inchikey": "VLKZOEOYAKHREP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3", "smiles": "CCCCCC"}, {"compound_id": 3452617, "pref_name": "N'-(1-(4-NITROPHENYL)ETHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "PSIGUJJWQPMOLX-OMCISZLKSA-N", "inchi": "InChI=1S/C12H8F3N5O3S/c1-6(7-2-4-8(5-3-7)20(22)23)16-18-11(21)9-10(12(13,14)15)17-19-24-9/h2-5H,1H3,(H,18,21)/b16-6+", "smiles": "C\\C(=N/NC(=O)c1snnc1C(F)(F)F)\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3209975, "pref_name": "METHYL-2-O-FUCOPYRANOSYLFUCOPYRANOSIDE 4-SULFATE", "inchikey": "KKTRJVXLCNQXDK-RJZXRGNQSA-N", "inchi": "InChI=1S/C13H24O12S/c1-4-6(14)7(15)8(16)12(22-4)24-11-9(17)10(25-26(18,19)20)5(2)23-13(11)21-3/h4-17H,1-3H3,(H,18,19,20)/t4-,5-,6+,7+,8-,9+,10+,11-,12-,13+/m0/s1", "smiles": "[Na+].CO[C@@H]1O[C@@H](C)[C@@H](O[S]([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O"}, {"compound_id": 3458888, "pref_name": "2,2-BIS-(4-METHYLAMINO-PHENYL)-INDAN-1,3-DIONE", "inchikey": "ZLDNFPINCMVARU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O2/c1-24-17-11-7-15(8-12-17)23(16-9-13-18(25-2)14-10-16)21(26)19-5-3-4-6-20(19)22(23)27/h3-14,24-25H,1-2H3", "smiles": "CNc1ccc(cc1)C2(C(=O)c3ccccc3C2=O)c4ccc(NC)cc4"}, {"compound_id": 3460279, "pref_name": "6-(2-(4-(3-METHOXYPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOLE", "inchikey": "JHLSGMNEEQFWIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4O2/c1-25-17-4-2-3-16(13-17)24-9-7-23(8-10-24)11-12-26-18-5-6-19-20(14-18)22-15-21-19/h2-6,13-15H,7-12H2,1H3,(H,21,22)", "smiles": "COc1cccc(c1)N2CCN(CCOc3ccc4nc[nH]c4c3)CC2"}, {"compound_id": 3238207, "pref_name": "6-(MORPHOLINO)PYRIDIN-3-AMINE", "inchikey": "VVTSPTCBHTWXMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O/c10-8-1-2-9(11-7-8)12-3-5-13-6-4-12/h1-2,7H,3-6,10H2", "smiles": "Nc1c[nH+]c(cc1)N1CCOCC1"}, {"compound_id": 3458477, "pref_name": "3-(((3-(PYRIDIN-4-YL)-1-(P-TOLYL)-1H-PYRAZOL-4-YL)METHYLENE)AMINO)-2-(M-TOLYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "RCKDFTIEYBKWBL-HNSNBQBZSA-N", "inchi": "InChI=1S/C31H24N6O/c1-21-10-12-26(13-11-21)36-20-25(29(35-36)23-14-16-32-17-15-23)19-33-37-30(24-7-5-6-22(2)18-24)34-28-9-4-3-8-27(28)31(37)38/h3-20H,1-2H3/b33-19+", "smiles": "Cc1ccc(cc1)n2cc(\\C=N\\N3C(=O)c4ccccc4N=C3c5cccc(C)c5)c(n2)c6ccncc6"}, {"compound_id": 3216768, "pref_name": "1-(BENZYL)PYRROLIDIN-3-OL", "inchikey": "YQMXOIAIYXXXEE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2", "smiles": "OC1CN(CC=2C=CC=CC2)CC1"}, {"compound_id": 3453556, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "BGOIURVQIYBHJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3O/c1-15-19(23)20(26(25-15)18-8-6-5-7-9-18)21(27)24-14-16-10-12-17(13-11-16)22(2,3)4/h5-13H,14H2,1-4H3,(H,24,27)", "smiles": "Cc1nn(c2ccccc2)c(C(=O)NCc3ccc(cc3)C(C)(C)C)c1Cl"}, {"compound_id": 3220751, "pref_name": "CARBONOCHLORIDIC ACID, (1-METHYLETHYLIDENE)DI-4,1-PHENYLENE ESTER", "inchikey": "MMWCQWOKHLEYSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2O4/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21/h3-10H,1-2H3", "smiles": "CC(C)(c1ccc(OC(=O)Cl)cc1)c1ccc(OC(=O)Cl)cc1"}, {"compound_id": 3458045, "pref_name": "(2S,5S,8S,11S,14S,20S,26S,29S)-29-AMINO-20-(2-AMINO-2-OXOETHYL)-8,11-BIS(4-AMINOBUTYL)-2,5,14-TRIS(3-GUANIDINOPROPYL)-26-(4-HYDROXYBENZYL)-23,23-DIMETHYL-4,7,10,13,16,19,22,25,28-NONAOXO-3,6,9,12,15,18,21,24,27-NONAAZADOTRIACONTANE-1,32-DIOIC ACID", "inchikey": "SNBJVDQZIGEWIJ-QSVFAHTRSA-N", "inchi": "InChI=1S/C54H94N22O15/c1-54(2,76-48(88)37(26-29-15-17-30(77)18-16-29)74-42(82)31(57)19-20-41(80)81)50(91)75-38(27-39(58)78)43(83)68-28-40(79)69-32(12-7-23-65-51(59)60)44(84)70-33(10-3-5-21-55)45(85)71-34(11-4-6-22-56)46(86)72-35(13-8-24-66-52(61)62)47(87)73-36(49(89)90)14-9-25-67-53(63)64/h15-18,31-38,77H,3-14,19-28,55-57H2,1-2H3,(H2,58,78)(H,68,83)(H,69,79)(H,70,84)(H,71,85)(H,72,86)(H,73,87)(H,74,82)(H,75,91)(H,76,88)(H,80,81)(H,89,90)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1", "smiles": "CC(C)(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O"}, {"compound_id": 3207696, "pref_name": "3,4-DIHYDRO-5,8-DIMETHOXYNAPHTHALEN-1(2H)-ONE", "inchikey": "VAMWBRIIBYQTGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-14-10-6-7-11(15-2)12-8(10)4-3-5-9(12)13/h6-7H,3-5H2,1-2H3", "smiles": "COc1c2CCCC(=O)c2c(OC)cc1"}, {"compound_id": 3203635, "pref_name": "3A,17,21-TRIHYDROXY-5\u00df-PREGNANE-11,20-DIONE 3,21-DI(ACETATE)", "inchikey": "PXQRJZNDFRAFTF-BQCMLFGMSA-N", "inchi": "InChI=1/C25H36O7/c1-14(26)31-13-21(29)25(30)10-8-19-18-6-5-16-11-17(32-15(2)27)7-9-23(16,3)22(18)20(28)12-24(19,25)4/h16-19,22,30H,5-13H2,1-4H3", "smiles": "O=C(OCC(=O)C1(O)CCC2C3CCC4CC(OC(=O)C)CCC4(C)C3C(=O)CC21C)C"}, {"compound_id": 3201391, "pref_name": "4-AMINO-3-[[5-[[5-CHLORO-6-METHYL-2-(METHYLSULPHONYL)-4-PYRIMIDINYL]AMINO]-2-SULPHOPHENYL]AZO]-6-[(2,5-DISULPHOPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID, POTASSIUM SODIUM SALT", "inchikey": "HSTJDCWUQJTBNV-XYCGZJHESA-N", "inchi": "InChI=1S/C28H23ClN8O18S6/c1-11-22(29)27(33-28(31-11)56(2,39)40)32-13-3-5-17(58(44,45)46)15(9-13)34-36-24-19(60(50,51)52)7-12-8-20(61(53,54)55)25(26(38)21(12)23(24)30)37-35-16-10-14(57(41,42)43)4-6-18(16)59(47,48)49/h3-10,25H,30H2,1-2H3,(H,31,32,33)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b36-34?,37-35+", "smiles": "[Na+].[Na+].[K+].[K+].[K+].Cc1nc(nc(Nc2ccc(c(c2)N=Nc3c(N)c4C(=O)C(=N/Nc5cc(ccc5[S]([O-])(=O)=O)[S]([O-])(=O)=O)/C(=Cc4cc3[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c1Cl)[S](C)(=O)=O"}, {"compound_id": 3244315, "pref_name": "(3\u00df,5\u00df,16\u00df)-3-[(2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL)OXY]-14,16-DIHYDROXYCARD-20(22)-ENOLIDE 16-ACETATE", "inchikey": "QWTDCDSWAVIWER-DVZRJHCKSA-N", "inchi": "InChI=1/C31H46O9/c1-16-28(35)23(33)13-26(38-16)40-20-7-9-29(3)19(12-20)5-6-22-21(29)8-10-30(4)27(18-11-25(34)37-15-18)24(39-17(2)32)14-31(22,30)36/h11,16,19-24,26-28,33,35-36H,5-10,12-15H2,1-4H3", "smiles": "O=C1OCC(=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(OC6OC(C)C(O)C(O)C6)CCC5(C)C4CCC23C"}, {"compound_id": 3122880, "pref_name": "SLC-0111", "inchikey": "YJQZNWPYLCNRLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12FN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)", "smiles": "NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1"}, {"compound_id": 3450986, "pref_name": "(Z)-2-METHOXY-2-OXOETHYL 3-((6-CHLOROPYRIDIN-3-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "JKJRNKKVSKREGV-RAXLEYEMSA-N", "inchi": "InChI=1S/C14H14ClN3O4S/c1-21-12(19)8-22-14(20)10(5-16)13(23-2)18-7-9-3-4-11(15)17-6-9/h3-4,6,18H,7-8H2,1-2H3/b13-10-", "smiles": "COC(=O)COC(=O)\\C(=C(\\NCc1ccc(Cl)nc1)/SC)\\C#N"}, {"compound_id": 3450499, "pref_name": "1,7-DIBROMO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "DTBUHFJYVXUENS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Br2N2/c16-12-3-1-5-14-10(12)7-19-9-18(14)8-11-13(17)4-2-6-15(11)19/h1-6H,7-9H2", "smiles": "Brc1cccc2N3CN(Cc12)c4cccc(Br)c4C3"}, {"compound_id": 3206228, "pref_name": "DISODIUM N-DECYLDIPHENYL ETHER DISULFONATE", "inchikey": "HXOSOIUOLGXZFL-UHFFFAOYSA-L", "inchi": "InChI=1S/C22H30O7S2/c1-2-3-4-5-6-7-8-9-13-18-14-12-16-20(22(18)31(26,27)28)29-19-15-10-11-17-21(19)30(23,24)25/h10-12,14-17H,2-9,13H2,1H3,(H,23,24,25)(H,26,27,28)", "smiles": "[Na+].[Na+].CCCCCCCCCCc1cccc(Oc2c(cccc2)S(=O)(=O)[O-])c1S(=O)(=O)[O-]"}, {"compound_id": 3195190, "pref_name": "2-AMINO-4-({1-[(CARBOXYMETHYL)CARBAMOYL]-2-[(2,4-DINITROPHENYL)SULFANYL]ETHYL}CARBAMOYL)BUTANOIC ACID", "inchikey": "FXEUKVKGTKDDIQ-UWVGGRQHSA-N", "inchi": "InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O"}, {"compound_id": 3237378, "pref_name": "[1,1'-BICYCLOHEXYL]-4-CARBONITRILE, 4'-PENTYL-, (TRANS,TRANS)-", "inchikey": "HWMHRQOJZXBQBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h15-18H,2-13H2,1H3/t15-,16-,17+,18-", "smiles": "CCCCCC1CCC(CC1)C1CCC(CC1)C#N"}, {"compound_id": 3223960, "pref_name": "2-(2-HYDROXYETHOXY)ETHYL ACETATE", "inchikey": "XXXFZKQPYACQLD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O4/c1-6(8)10-5-4-9-3-2-7/h7H,2-5H2,1H3", "smiles": "O=C(OCCOCCO)C"}, {"compound_id": 3454321, "pref_name": "2-CHLORO-N-(3-ETHYLPHENYL)NICOTINAMIDE", "inchikey": "YAOOKDLPPDAZQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O/c1-2-10-5-3-6-11(9-10)17-14(18)12-7-4-8-16-13(12)15/h3-9H,2H2,1H3,(H,17,18)", "smiles": "CCc1cccc(NC(=O)c2cccnc2Cl)c1"}, {"compound_id": 3216919, "pref_name": "UNDECANOYL CHLORIDE, 11-BROMO-", "inchikey": "QWHOIFRYXGBPRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20BrClO/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10H2", "smiles": "ClC(=O)CCCCCCCCCCBr"}, {"compound_id": 3235506, "pref_name": "3,7-DIMETHYLOCT-7-ENYL 2-METHYLPROPANOATE.", "inchikey": "KHCGLDOOFYZQKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3", "smiles": "CC(C)C(=O)OCCC(C)CCCC(C)=C"}, {"compound_id": 3199813, "pref_name": "2-PHENYLNICOTINIC ACID", "inchikey": "VLQVAEFYIADOKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c14-12(15)10-7-4-8-13-11(10)9-5-2-1-3-6-9/h1-8H,(H,14,15)", "smiles": "OC(=O)c1cccnc1c1ccccc1"}, {"compound_id": 3443403, "pref_name": "4-[5-(THIOPHEN-2-YL)FURAN-2-YL]BENZONITRILE", "inchikey": "HWGBAGXMOYHIJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9NOS/c16-10-11-3-5-12(6-4-11)13-7-8-14(17-13)15-2-1-9-18-15/h1-9H", "smiles": "N#Cc1ccc(cc1)c2oc(cc2)c3cccs3"}, {"compound_id": 3428928, "pref_name": "N-((1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-6-BUTYL-2-OXO-1,2-DIHYDROPYRIDIN-3-YL)METHYL)-N-BENZYL-4-METHYLBENZENESULFONAMIDE ", "inchikey": "HAODXFCPCFJKSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H38N6O3S/c1-3-4-12-33-22-21-32(27-43(25-29-10-6-5-7-11-29)48(46,47)34-23-15-28(2)16-24-34)38(45)44(33)26-30-17-19-31(20-18-30)35-13-8-9-14-36(35)37-39-41-42-40-37/h5-11,13-24H,3-4,12,25-27H2,1-2H3,(H,39,40,41,42)", "smiles": "CCCCC1=CC=C(CN(Cc2ccccc2)S(=O)(=O)c3ccc(C)cc3)C(=O)N1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6"}, {"compound_id": 3216668, "pref_name": "2-CHLORO-N-PHENYLACETAMIDE", "inchikey": "VONWPEXRCLHKRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)", "smiles": "ClCC(=O)Nc1ccccc1"}, {"compound_id": 3444760, "pref_name": "4-AMINO-N-(5-(5-(3-AMINO-3-(CYANOIMINO)PROPYLCARBAMOYL)-1-METHYL-1H-PYRROL-3-YLCARBAMOYL)-1-METHYL-1H-PYRROL-3-YL)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE HYDROCHLORIDE", "inchikey": "CAUYTGJKCSBTET-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N10O3.ClH/c1-30-9-13(24)6-16(30)21(34)28-15-8-18(32(3)11-15)22(35)29-14-7-17(31(2)10-14)20(33)26-5-4-19(25)27-12-23;/h6-11H,4-5,24H2,1-3H3,(H2,25,27)(H,26,33)(H,28,34)(H,29,35);1H", "smiles": "Cl.Cn1cc(N)cc1C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCC\\C(=N\\C#N)\\N)n(C)c3)n(C)c2"}, {"compound_id": 3197195, "pref_name": "2-MERCAPTOPYRIDINE MONOXIDE", "inchikey": "FGVVTMRZYROCTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H", "smiles": "[Zn++](|[S-]c1cccc[n+]1[O-])|[S-]c2cccc[n+]2[O-]"}, {"compound_id": 3240869, "pref_name": "7-LEUCYLAMIDO-4-METHYLCOUMARIN", "inchikey": "GTAAIHRZANUVJS-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H20N2O3/c1-9(2)6-13(17)16(20)18-11-4-5-12-10(3)7-15(19)21-14(12)8-11/h4-5,7-9,13H,6,17H2,1-3H3,(H,18,20)/t13-/m0/s1", "smiles": "CC(C)C[C@H](N)C(=O)Nc1cc2c(cc1)c(C)cc(=O)o2"}, {"compound_id": 3446197, "pref_name": "S007-1558 (S)", "inchikey": "KBVPHVCPUVDXOQ-SFHVURJKSA-N", "inchi": "InChI=1S/C19H19N3O4S/c1-26-12-6-8-13(9-7-12)27(24,25)22-11-17-15(10-18(22)19(20)23)14-4-2-3-5-16(14)21-17/h2-9,18,21H,10-11H2,1H3,(H2,20,23)/t18-/m0/s1", "smiles": "COc1ccc(cc1)S(=O)(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N"}, {"compound_id": 3217460, "pref_name": "1-PENTANESULFONAMIDE, N-ETHYL-1,1,2,2,3,3,4,4,5,5,5-UNDECAFLUORO-N-(2-HYDROXYETHYL)-", "inchikey": "GBPAQIZWHVCENQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10F11NO3S/c1-2-21(3-4-22)25(23,24)9(19,20)7(14,15)5(10,11)6(12,13)8(16,17)18/h22H,2-4H2,1H3", "smiles": "CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3259543, "pref_name": "LUP-20(29)-EN-28-OIC ACID, 3-HYDROXY-, (3\u00df)-", "inchikey": "QGJZLNKBHJESQX-FZFNOLFKSA-N", "inchi": "InChI=1/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)", "smiles": "O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1"}, {"compound_id": 3437100, "pref_name": "2-(N-(4-((S)-2-ACETAMIDO-3-((R)-1-CARBOXY-3-(METHYLTHIO)PROPYLAMINO)-3-OXOPROPYL)-2-ETHYLPHENYL)-1-CARBOXYFORMAMIDO)BENZOIC ACID", "inchikey": "NETUISBIVSBETI-UXHICEINSA-N", "inchi": "InChI=1S/C27H31N3O9S/c1-4-17-13-16(14-20(28-15(2)31)23(32)29-19(26(36)37)11-12-40-3)9-10-21(17)30(24(33)27(38)39)22-8-6-5-7-18(22)25(34)35/h5-10,13,19-20H,4,11-12,14H2,1-3H3,(H,28,31)(H,29,32)(H,34,35)(H,36,37)(H,38,39)/t19-,20+/m1/s1", "smiles": "CCc1cc(C[C@H](NC(=O)C)C(=O)N[C@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c2ccccc2C(=O)O"}, {"compound_id": 2321948, "pref_name": "GSK-376501", "inchikey": "OIDYMQICWGYEDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35)", "smiles": "COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1"}, {"compound_id": 3251962, "pref_name": "4-ETHOXYPHENYL TRANS-4-BUTYLCYCLOHEXANOATE", "inchikey": "JAYBMJPZPJBTQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O3/c1-3-5-6-15-7-9-16(10-8-15)19(20)22-18-13-11-17(12-14-18)21-4-2/h11-16H,3-10H2,1-2H3", "smiles": "CCCCC1CCC(CC1)C(=O)Oc2ccc(OCC)cc2"}, {"compound_id": 3249660, "pref_name": "3-METHOXY-4-METHYLBENZALDEHYDE", "inchikey": "TVDHPUFLDYYBPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7-3-4-8(6-10)5-9(7)11-2/h3-6H,1-2H3", "smiles": "COc1cc(C=O)ccc1C"}, {"compound_id": 3206135, "pref_name": "2-OXOAZETIDINIUM 4-ACETATE", "inchikey": "MJLWTDHESLDDBB-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5NO.C2H4O2/c5-3-1-2-4-3;1-2(3)4/h1-2H2,(H,4,5);1H3,(H,3,4)", "smiles": "O=C([O-])C.O=C1CC[NH2+]1"}, {"compound_id": 3457430, "pref_name": "4-(2-(2-(3,5-DIETHYLPHENOXY)ETHOXY)BENZYLIDENE)-1-PHENYLPYRAZOLIDINE-3,5-DIONE", "inchikey": "ZLXQYZGZTPOCPM-PLRJNAJWSA-N", "inchi": "InChI=1S/C28H28N2O4/c1-3-20-16-21(4-2)18-24(17-20)33-14-15-34-26-13-9-8-10-22(26)19-25-27(31)29-30(28(25)32)23-11-6-5-7-12-23/h5-13,16-19H,3-4,14-15H2,1-2H3,(H,29,31)/b25-19-", "smiles": "CCc1cc(CC)cc(OCCOc2ccccc2\\C=C/3\\C(=O)NN(C3=O)c4ccccc4)c1"}, {"compound_id": 3431088, "pref_name": "MILBEMECTIN", "inchikey": "YCVABLHKZBLQCC-WZBKEDBGSA-N", "inchi": "InChI=1S/C30H44O7/c1-18-6-5-7-22-17-34-27-26(31)11-10-25(30(22,27)33)28(32)35-24-15-23(9-8-19(2)14-18)37-29(16-24)13-12-20(3)21(4)36-29/h5-8,18,20-21,23-27,31,33H,9-17H2,1-4H3/b6-5+,19-8+,22-7+/t18-,20-,21+,23+,24-,25-,26+,27+,29-,30+/m0/s1", "smiles": "C[C@@H]1C\\C(=C\\C[C@@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@@H](C)O3)O2)OC(=O)[C@@H]4CC[C@@H](O)[C@H]5OC\\C(=C/C=C/1)\\[C@@]45O)\\C"}, {"compound_id": 3441405, "pref_name": "1,2-DIBUTOXYBENZENE", "inchikey": "GHKFGRVGAQYZNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-3-5-11-15-13-9-7-8-10-14(13)16-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3", "smiles": "CCCCOc1ccccc1OCCCC"}, {"compound_id": 2126299, "pref_name": "COCAINE", "inchikey": "ZPUCINDJVBIVPJ-LJISPDSOSA-N", "inchi": "InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1", "smiles": "COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C"}, {"compound_id": 3209303, "pref_name": "4-[(4-AMINO-M-TOLYL)METHYL]-2-ISOPROPYL-6-PROPYLANILINE", "inchikey": "UUWZLRCYGVPTGG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H28N2/c1-5-6-17-11-16(12-18(13(2)3)20(17)22)10-15-7-8-19(21)14(4)9-15/h7-9,11-13H,5-6,10,21-22H2,1-4H3", "smiles": "NC1=CC=C(C=C1C)CC=2C=C(C(N)=C(C2)C(C)C)CCC"}, {"compound_id": 3197065, "pref_name": "2-BUTENE-1,4-DIAMINE, N,N'-DIMETHYL-", "inchikey": "QXDVFQAKOKIPCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2/c1-7-5-3-4-6-8-2/h3-4,7-8H,5-6H2,1-2H3/b4-3+", "smiles": "CNC/C=C/CNC"}, {"compound_id": 3209955, "pref_name": "3,5-DINITROBENZYL ALCOHOL", "inchikey": "GPHYIQCSMDYRGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3,10H,4H2", "smiles": "OCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3442451, "pref_name": "ETHYL 7-METHYL-4-OXO-3-(2-(TRIFLUOROMETHYL)PHENYL)-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "YRNLQZYGVPKEHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F3N5O3/c1-3-26-13(24)11-8(2)20-23-12(11)19-21-22(14(23)25)10-7-5-4-6-9(10)15(16,17)18/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)nn2C(=O)N(N=Nc12)c3ccccc3C(F)(F)F"}, {"compound_id": 3224631, "pref_name": "BIS-SEC-BUTYL PEROXYDICARBONATE", "inchikey": "NSGQRLUGQNBHLD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O6/c1-5-7(3)13-9(11)15-16-10(12)14-8(4)6-2/h7-8H,5-6H2,1-4H3", "smiles": "O=C(OOC(=O)OC(C)CC)OC(C)CC"}, {"compound_id": 3445738, "pref_name": "(2S)-(9H-FLUOREN-9-YL)METHYL 1-(3-ETHOXY-1-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "BPBPSSCYQNTNCQ-NSRZAAFYSA-N", "inchi": "InChI=1S/C32H39NO8/c1-5-37-26(34)17-25(27-28(36-4)29-31(39-27)41-32(2,3)40-29)33-16-10-15-24(33)30(35)38-18-23-21-13-8-6-11-19(21)20-12-7-9-14-22(20)23/h6-9,11-14,23-25,27-29,31H,5,10,15-18H2,1-4H3/t24-,25?,27+,28-,29+,31+/m0/s1", "smiles": "CCOC(=O)CC([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N3CCC[C@H]3C(=O)OCC4c5ccccc5c6ccccc46"}, {"compound_id": 3213495, "pref_name": "PENTAFLUOROETHYL TRIFLUOROVINYL ETHER", "inchikey": "GWTYBAOENKSFAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F8O/c5-1(6)2(7)13-4(11,12)3(8,9)10", "smiles": "C(=C(F)F)(OC(C(F)(F)F)(F)F)F"}, {"compound_id": 3452890, "pref_name": "(E)-N-(2-BROMOPHENYL)CINNAMAMIDE", "inchikey": "FZGNQEIHILPJBW-ZHACJKMWSA-N", "inchi": "InChI=1S/C15H12BrNO/c16-13-8-4-5-9-14(13)17-15(18)11-10-12-6-2-1-3-7-12/h1-11H,(H,17,18)/b11-10+", "smiles": "Brc1ccccc1NC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3453338, "pref_name": "4-METHYL-N-(2-METHYL-6-NITROPHENYL)-3-NITROBENZENESULFONAMIDE", "inchikey": "RWVMAGQTBAQAHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O6S/c1-9-6-7-11(8-13(9)17(20)21)24(22,23)15-14-10(2)4-3-5-12(14)16(18)19/h3-8,15H,1-2H3", "smiles": "Cc1cccc(c1NS(=O)(=O)c2ccc(C)c(c2)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3254578, "pref_name": "SINCALIDE", "inchikey": "IZTQOLKUZKXIRV-YRVFCXMDSA-N", "inchi": "InChI=1/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)", "smiles": "O=C(O)CC(N)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC=1C=CC=CC1)CC(=O)O)CCSC)CC2=CNC=3C=CC=CC32)CCSC)CC4=CC=C(OS(=O)(=O)O)C=C4"}, {"compound_id": 3210264, "pref_name": "[2-[3-(1,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-4H-PYRAZOL-4-YLIDENE)-1-PROPENYL]PHENOXY]ACETIC ACID", "inchikey": "CPDCFQUIJBFGEV-UHFFFAOYSA-N", "inchi": "InChI=1/C21H18N2O4/c1-15-18(21(26)23(22-15)17-10-3-2-4-11-17)12-7-9-16-8-5-6-13-19(16)27-14-20(24)25/h2-13H,14H2,1H3,(H,24,25)", "smiles": "O=C(O)COC=1C=CC=CC1C=CC=C2C(=O)N(N=C2C)C=3C=CC=CC3"}, {"compound_id": 3460961, "pref_name": "BENZO[C][1,2,5]OXADIAZOLE 1-OXIDE", "inchikey": "OKEAMBAZBICIFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O2/c9-8-6-4-2-1-3-5(6)7-10-8/h1-4H", "smiles": "[O-][n+]1onc2ccccc12"}, {"compound_id": 3456351, "pref_name": "4-METHYL-1-(2-(6-METHYLBENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "UUWCZMVTXWNEIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2OS/c1-14-10-11-17-18(12-14)26-21(23-17)22(3,4)24-13-15(2)19(20(24)25)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccc(C)cc3s2)c4ccccc4"}, {"compound_id": 3205656, "pref_name": "HYDRAZINE, [4-(PHENYLSULFONYL)PHENYL]-", "inchikey": "TUJNVZMPIUFYFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2S/c13-14-10-6-8-12(9-7-10)17(15,16)11-4-2-1-3-5-11/h1-9,14H,13H2", "smiles": "NNc1ccc(cc1)S(=O)(=O)c1ccccc1"}, {"compound_id": 3231904, "pref_name": "1,3-DIMETHYL-2-METHYLENE-1H-INDOLINE", "inchikey": "XYKUJMLDHFKSIA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13N/c1-8-9(2)12(3)11-7-5-4-6-10(8)11/h4-8H,2H2,1,3H3", "smiles": "C=C1N(C=2C=CC=CC2C1C)C"}, {"compound_id": 3230305, "pref_name": "4-BROMO-A-CYCLOPROPYL-A-METHYLBENZYL ALCOHOL", "inchikey": "AKWHXCFLUPFEEX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13BrO/c1-11(13,8-2-3-8)9-4-6-10(12)7-5-9/h4-8,13H,2-3H2,1H3", "smiles": "BrC1=CC=C(C=C1)C(O)(C)C2CC2"}, {"compound_id": 3236650, "pref_name": "2-OXO-1,2-DIPHENYLETHYL ACRYLATE", "inchikey": "MSMAPCFQRXQMRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O3/c1-2-15(18)20-17(14-11-7-4-8-12-14)16(19)13-9-5-3-6-10-13/h2-12,17H,1H2", "smiles": "C=CC(=O)OC(C(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3429253, "pref_name": "PROPYLPARABEN", "inchikey": "QELSKZZBTMNZEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3", "smiles": "CCCOC(=O)c1ccc(O)cc1"}, {"compound_id": 3220927, "pref_name": "(\u00b1)-2-(ACETYLAMINO)-4-MERCAPTOBUTYRAMIDE", "inchikey": "KGJSSLCIQCIWPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O2S/c1-4(9)8-5(2-3-11)6(7)10/h5,11H,2-3H2,1H3,(H2,7,10)(H,8,9)", "smiles": "CC(=O)NC(CCS)C(N)=O"}, {"compound_id": 2321838, "pref_name": "CYTISINICLINE", "inchikey": "ANJTVLIZGCUXLD-DTWKUNHWSA-N", "inchi": "InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1", "smiles": "O=c1cccc2n1C[C@@H]1CNC[C@H]2C1"}, {"compound_id": 2125294, "pref_name": "SPECTINOMYCIN HYDROCHLORIDE", "inchikey": "DCHJOVNPPSBWHK-UXXUFHFZSA-N", "inchi": "InChI=1S/C14H24N2O7.2ClH.5H2O/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;;;;;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1", "smiles": "CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O.Cl.Cl.O.O.O.O.O"}, {"compound_id": 3212249, "pref_name": "SILANE, TRIMETHOXY(3-METHOXYPROPYL)-", "inchikey": "JPMBLOQPQSYOMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18O4Si/c1-8-6-5-7-12(9-2,10-3)11-4/h5-7H2,1-4H3", "smiles": "COCCC[Si](OC)(OC)OC"}, {"compound_id": 2127012, "pref_name": "INDIBULIN", "inchikey": "SOLIIYNRSAWTSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28)", "smiles": "O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12"}, {"compound_id": 3441824, "pref_name": "5-(1H-INDOL-3-YL)OXAZOLE", "inchikey": "AHGVTWJUSLDERM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2O/c1-2-4-10-8(3-1)9(5-13-10)11-6-12-7-14-11/h1-7,13H", "smiles": "o1cncc1c2c[nH]c3ccccc23"}, {"compound_id": 3246609, "pref_name": "2,5-DIMETHOXYBENZONITRILE", "inchikey": "HWAMEJIMXIXLIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,1-2H3", "smiles": "COc1cc(C#N)c(OC)cc1"}, {"compound_id": 3238266, "pref_name": "METHYL 2-(ACETYLAMINO)BENZOATE", "inchikey": "UYQKZKVNYKOXHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-7(12)11-9-6-4-3-5-8(9)10(13)14-2/h3-6H,1-2H3,(H,11,12)", "smiles": "COC(=O)c1ccccc1NC(C)=O"}, {"compound_id": 3452145, "pref_name": "8-FLUORONAPHTHALENE-1,2,4,5-TETRAYL TETRAACETATE", "inchikey": "WMJVQUBQEZRYHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FO8/c1-8(20)24-13-6-5-12(19)16-17(13)14(25-9(2)21)7-15(26-10(3)22)18(16)27-11(4)23/h5-7H,1-4H3", "smiles": "CC(=O)Oc1ccc(F)c2c(OC(=O)C)c(OC(=O)C)cc(OC(=O)C)c12"}, {"compound_id": 3223538, "pref_name": "NONANEDIOIC ACID, BIS(PHENYLMETHYL) ESTER", "inchikey": "AEPUKSBIJZXFCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28O4/c24-22(26-18-20-12-6-4-7-13-20)16-10-2-1-3-11-17-23(25)27-19-21-14-8-5-9-15-21/h4-9,12-15H,1-3,10-11,16-19H2", "smiles": "O=C(CCCCCCCC(=O)OCc1ccccc1)OCc1ccccc1"}, {"compound_id": 3446293, "pref_name": "(2S,3R)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-3-METHYL-2-(1-PHENETHYL-3-O-TOLYLUREIDO)PENTANAMIDE", "inchikey": "VQTAVOHUDPTJNW-SVWIDAOASA-N", "inchi": "InChI=1S/C39H50N4O7/c1-6-25(2)32(43(22-21-27-16-9-7-10-17-27)38(46)42-29-20-14-13-15-26(29)3)36(45)41-30(23-31(40)44)33-34(47-24-28-18-11-8-12-19-28)35-37(48-33)50-39(4,5)49-35/h7-20,25,30,32-35,37H,6,21-24H2,1-5H3,(H2,40,44)(H,41,45)(H,42,46)/t25-,30+,32+,33+,34-,35+,37+/m1/s1", "smiles": "CC[C@@H](C)[C@H](N(CCc1ccccc1)C(=O)Nc2ccccc2C)C(=O)N[C@@H](CC(=O)N)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5"}, {"compound_id": 3443280, "pref_name": "1-CYCLOPROPYL-6-FLUORO-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-N'-(3-NITROBENZYLIDENE)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "UUZPHVGNKVABRJ-OHUYPAJKSA-N", "inchi": "InChI=1S/C31H29FN6O5/c1-43-24-9-7-21(8-10-24)35-11-13-36(14-12-35)29-17-28-25(16-27(29)32)30(39)26(19-37(28)22-5-6-22)31(40)34-33-18-20-3-2-4-23(15-20)38(41)42/h2-4,7-10,15-19,22H,5-6,11-14H2,1H3,(H,34,40)/b33-18-", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)N\\N=C/c5cccc(c5)[N+](=O)[O-])C(=O)c4cc3F)C6CC6"}, {"compound_id": 3239495, "pref_name": "N-TERT-BUTYLBUTYLAMINE", "inchikey": "VACPZDQXUAOTFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N/c1-5-6-7-9-8(2,3)4/h9H,5-7H2,1-4H3", "smiles": "CCCCNC(C)(C)C"}, {"compound_id": 3218777, "pref_name": "[D-LEU1,DHA7]MC-LR", "inchikey": "KOIJCFISWXUGAO-NEFNCPLOSA-N", "inchi": "InChI=1S/C51H78N10O12/c1-27(2)23-38-47(67)60-39(24-28(3)4)48(68)61-42(50(71)72)32(8)44(64)57-36(17-14-22-54-51(52)53)46(66)56-35(19-18-29(5)25-30(6)40(73-10)26-34-15-12-11-13-16-34)31(7)43(63)58-37(49(69)70)20-21-41(62)55-33(9)45(65)59-38/h11-13,15-16,18-19,25,27-28,30-32,35-40,42H,9,14,17,20-24,26H2,1-8,10H3,(H,55,62)(H,56,66)(H,57,64)(H,58,63)(H,59,65)(H,60,67)(H,61,68)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-25+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3199088, "pref_name": "4-MORPHOLINEETHANESULFONIC ACID", "inchikey": "SXGZJKUKBWWHRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)", "smiles": "OS(=O)(=O)CCN1CCOCC1"}, {"compound_id": 3195306, "pref_name": "4-NITROBENZYL [2R-(2A,5\u00df,6A,7\u00df)]-3-METHYLENE-8-OXO-7-(PHENOXYACETAMIDO)-5-THIA-1-AZABICYCLO[4.2.0]OCTANE-2-CARBOXYLATE 5-OXIDE", "inchikey": "HBKWKOGDTHDLLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O8S/c1-14-13-35(32)22-19(24-18(27)12-33-17-5-3-2-4-6-17)21(28)25(22)20(14)23(29)34-11-15-7-9-16(10-8-15)26(30)31/h2-10,19-20,22H,1,11-13H2,(H,24,27)", "smiles": "[O-][N+](=O)c1ccc(COC(=O)C2N3C(C(NC(=O)COc4ccccc4)C3=O)[S](=O)CC2=C)cc1"}, {"compound_id": 3450218, "pref_name": "(R)-1-(3,5-DICHLOROPHENYL)-3-(1-PHENYLETHYL)UREA", "inchikey": "ROQZTCZJEZZMTJ-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H14Cl2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-14-8-12(16)7-13(17)9-14/h2-10H,1H3,(H2,18,19,20)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cc(Cl)cc(Cl)c1)c2ccccc2"}, {"compound_id": 3245482, "pref_name": "P-BROMO-DL-PHENYLALANINE", "inchikey": "PEMUHKUIQHFMTH-QMMMGPOBSA-N", "inchi": "InChI=1/C9H10BrNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)", "smiles": "O=C(O)C(N)CC1=CC=C(Br)C=C1"}, {"compound_id": 3251345, "pref_name": "2,6-BIS(1H-PYRROL-2-YLMETHYLENE)CYCLOHEXAN-1-ONE", "inchikey": "UKIUACHVRRQMGB-DCIPZJNNSA-N", "inchi": "InChI=1/C16H16N2O/c19-16-12(10-14-6-2-8-17-14)4-1-5-13(16)11-15-7-3-9-18-15/h2-3,6-11,17-18H,1,4-5H2", "smiles": "O=C1C(=CC2=CC=CN2)CCCC1=CC3=CC=CN3"}, {"compound_id": 3245618, "pref_name": "ETHYL 2-HYDROXYVALERATE", "inchikey": "MQGTZMCASHTGBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O3/c1-3-5-6(8)7(9)10-4-2/h6,8H,3-5H2,1-2H3", "smiles": "O=C(OCC)C(O)CCC"}, {"compound_id": 3436521, "pref_name": "2-AMINO-3-[(2,5-DICHLOROPHENYL)HYDRAZONOMETHYL]-CHROMEN-4-ONE", "inchikey": "WIIYIQPTRMEIQR-DNTJNYDQSA-N", "inchi": "InChI=1S/C16H11Cl2N3O2/c17-9-5-6-12(18)13(7-9)21-20-8-11-15(22)10-3-1-2-4-14(10)23-16(11)19/h1-8,21H,19H2/b20-8+", "smiles": "NC1=C(\\C=N\\Nc2cc(Cl)ccc2Cl)C(=O)c3ccccc3O1"}, {"compound_id": 3226146, "pref_name": "BENZYL CYCLOPENTANEVALERATE", "inchikey": "ONKIFINYCDJCBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O2/c18-17(19-14-16-11-2-1-3-12-16)13-7-6-10-15-8-4-5-9-15/h1-3,11-12,15H,4-10,13-14H2", "smiles": "O=C(CCCCC1CCCC1)OCc1ccccc1"}, {"compound_id": 3440252, "pref_name": "2-(DICHLOROMETHYL)-2,5,5-TRIMETHYL-1,3-DIOXANE", "inchikey": "CNZVXXJWOYNBFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14Cl2O2/c1-7(2)4-11-8(3,6(9)10)12-5-7/h6H,4-5H2,1-3H3", "smiles": "CC1(C)COC(C)(OC1)C(Cl)Cl"}, {"compound_id": 3235932, "pref_name": "1-OCTADECANAMINE, N-OCTADECYL-", "inchikey": "HKUFIYBZNQSHQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H75N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3459627, "pref_name": "2-AMINO-4-[6-METHOXY-2-PHENOXYQUINOLIN-3-YL]-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "CPGAFQURGCMNJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25N3O4/c1-28(2)13-22(32)25-23(14-28)35-26(30)20(15-29)24(25)19-12-16-11-18(33-3)9-10-21(16)31-27(19)34-17-7-5-4-6-8-17/h4-12,24H,13-14,30H2,1-3H3", "smiles": "COc1ccc2nc(Oc3ccccc3)c(cc2c1)C4C(=C(N)OC5=C4C(=O)CC(C)(C)C5)C#N"}, {"compound_id": 3452572, "pref_name": "1-(2'-ETHOXY-BIPHENYL-4-YL)-1-[5-(2-ETHOXY-PHENYL)-BENZOFURAN-2-YL]PROPAN-1-OL", "inchikey": "GDGCNHANAKRLNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H32O4/c1-4-33(34,26-18-15-23(16-19-26)27-11-7-9-13-30(27)35-5-2)32-22-25-21-24(17-20-29(25)37-32)28-12-8-10-14-31(28)36-6-3/h7-22,34H,4-6H2,1-3H3", "smiles": "CCOc1ccccc1c2ccc(cc2)C(O)(CC)c3oc4ccc(cc4c3)c5ccccc5OCC"}, {"compound_id": 3253462, "pref_name": "1,3,3-TRIMETHYL-2-NORBORNANOL, (1S-EXO)-", "inchikey": "IAIHUHQCLTYTSF-WEDXCCLWSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1", "smiles": "CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1O"}, {"compound_id": 3245382, "pref_name": "PHOSPHONIC ACID, [1,6-HEXANEDIYLBIS[NITRILOBIS(METHYLENE)]]TETRAKIS-", "inchikey": "KIDJHPQACZGFTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H28N2O12P4/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)", "smiles": "OP(O)(=O)CN(CCCCCCN(CP(O)(O)=O)CP(O)(O)=O)CP(O)(O)=O"}, {"compound_id": 3210402, "pref_name": "LILLY 26475", "inchikey": "OLXAYPPTCHXQRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-5-4-6-9(12)7-8/h4-7,13-14H,1-3H3", "smiles": "CC(C)(O)C(C)(O)c1cccc(Cl)c1"}, {"compound_id": 3213505, "pref_name": "1H-BENZIMIDAZOLE-2-ACETONITRILE", "inchikey": "BWOVACANEIVHST-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12)", "smiles": "N#CCc1nc2c([nH]1)cccc2"}, {"compound_id": 3213246, "pref_name": "ACECAINIDE", "inchikey": "KEECCEWTUVWFCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)", "smiles": "CCN(CC)CCNC(=O)c1ccc(cc1)N=C(C)O"}, {"compound_id": 3427221, "pref_name": "ANTHRARUFIN", "inchikey": "JPICKYUTICNNNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H", "smiles": "Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12"}, {"compound_id": 3441148, "pref_name": "6-BROMO-2-(THIOPHEN-2-YL)CHROMAN-4-ONE", "inchikey": "FAUOUSNYIAAPFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9BrO2S/c14-8-3-4-11-9(6-8)10(15)7-12(16-11)13-2-1-5-17-13/h1-6,12H,7H2", "smiles": "Brc1ccc2OC(CC(=O)c2c1)c3cccs3"}, {"compound_id": 3197192, "pref_name": "1H-IMIDAZOLE, 4,5-DIHYDRO-", "inchikey": "MTNDZQHUAFNZQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2/c1-2-5-3-4-1/h3H,1-2H2,(H,4,5)", "smiles": "C1CN=CN1"}, {"compound_id": 3213996, "pref_name": "2,6-DIMETHYLTHIOMORPHOLINE", "inchikey": "HEFKKYCXFOTNTB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NS/c1-5-3-7-4-6(2)8-5/h5-7H,3-4H2,1-2H3", "smiles": "S1C(C)CNCC1C"}, {"compound_id": 3232931, "pref_name": "RETINYL LINOLEATE", "inchikey": "XJKITIOIYQCXQR-DOTGLYPQSA-N", "inchi": "InChI=1S/C38H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h11-12,14-15,22,24-25,28-30H,7-10,13,16-21,23,26-27,31-32H2,1-6H3/b12-11-,15-14-,25-22+,29-28+,33-24-,34-30-", "smiles": "CCCCC/C=CCC=C/CCCCCCCC(=O)OC/C=C(C)C=CC=C(C)/C=C/C1=C(C)CCCC1(C)C"}, {"compound_id": 3209503, "pref_name": "3,7-DIMETHYLOCT-6-ENENITRILE", "inchikey": "MTDAKBBUYMYKAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3", "smiles": "CC(CCC=C(C)C)CC#N"}, {"compound_id": 3221252, "pref_name": "5-AMINO-9-(DIMETHYLAMINO)-10-METHYLBENZO[A]PHENOXAZIN-7-IUM CHLORIDE", "inchikey": "ABASSERKNXVFAX-UHFFFAOYSA-M", "inchi": "InChI=1/C19H18N3O.ClH/c1-11-8-15-17(10-16(11)22(2)3)23-18-9-14(20)12-6-4-5-7-13(12)19(18)21-15;/h4-10H,20H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].N=1C=2C=C(C(=CC2[O+]=C3C=C(N)C=4C=CC=CC4C13)N(C)C)C"}, {"compound_id": 3435203, "pref_name": "(5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOL-3-YL)METHYL 4-CHLOROBUTANOATE", "inchikey": "ZAQZJILXZKENMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22Cl3N5O4/c1-13-9-14(25)10-16(22(33)27-2)20(13)29-23(34)18-11-15(12-35-19(32)6-3-7-24)30-31(18)21-17(26)5-4-8-28-21/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,27,33)(H,29,34)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(COC(=O)CCCCl)nn2c3ncccc3Cl"}, {"compound_id": 3256417, "pref_name": "TRAMADOL MET 7 -295", "inchikey": "TZYWSXFKKVEEMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO4/c1-17(2)10-11-4-5-12(18)9-16(11,20)14-8-13(21-3)6-7-15(14)19/h6-8,11-12,18-20H,4-5,9-10H2,1-3H3", "smiles": "C1(C(CN(C)C)CCC(O)C1)(O)c2cc(OC)ccc2O"}, {"compound_id": 3240842, "pref_name": "2,2',3,4',5',6-HEXACHLOROBIPHENYL (PCB 149)", "inchikey": "LKHLFUVHHXCNJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H", "smiles": "ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=CC=C1Cl"}, {"compound_id": 3243071, "pref_name": "CADMIUM DIPOTASSIUM TETRACYANIDE", "inchikey": "AMFARPFBUUDQLJ-UHFFFAOYSA-N", "inchi": "InChI=1/4CN.Cd.2K/c4*1-2;;;/q4*-1;+2;2*+1", "smiles": "[K+].[K+].[Cd+2].[C-]#N.[C-]#N.[C-]#N.[C-]#N"}, {"compound_id": 3225186, "pref_name": "BENZENEPROPANOL, 1-PROPANOATE", "inchikey": "GTNCESCYZPMXCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3", "smiles": "CCC(=O)OCCCc1ccccc1"}, {"compound_id": 3432165, "pref_name": "SID858288 ", "inchikey": "JFSVMQBWCVYVBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O2/c14-9-4-5-10(15)13(9)7-12-8-3-1-2-6-11-8/h1-3,6H,4-5,7H2,(H,11,12)", "smiles": "O=C1CCC(=O)N1CNc2ccccn2"}, {"compound_id": 3205562, "pref_name": "BENZENE, 1-BROMO-4,5-DIMETHOXY-2-NITRO-", "inchikey": "DGUDEQARXVYDBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8BrNO4/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2/h3-4H,1-2H3", "smiles": "COc1cc(Br)c(cc1OC)[N+](=O)[O-]"}, {"compound_id": 3460023, "pref_name": "(2Z,4Z)-8-METHOXY-N-O-TOLYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "BZRNAJVERYTNRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4OS/c1-12-5-3-4-6-16(12)22-19-23-20-11-14-9-13-10-15(24-2)7-8-17(13)21-18(14)25-19/h3-11H,1-2H3,(H,22,23)", "smiles": "COc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4ccccc4C"}, {"compound_id": 2123807, "pref_name": "ELUXADOLINE", "inchikey": "QFNHIDANIVGXPE-FNZWTVRRSA-N", "inchi": "InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1", "smiles": "COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O"}, {"compound_id": 3439531, "pref_name": "2-(3-(2-(DIETHYLAMINO)ETHYLTHIO)-1H-1,2,4-TRIAZOL-5-YL)PHENOL", "inchikey": "QSSNFAPREPBDKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4OS/c1-3-18(4-2)9-10-20-14-15-13(16-17-14)11-7-5-6-8-12(11)19/h5-8,19H,3-4,9-10H2,1-2H3,(H,15,16,17)", "smiles": "CCN(CC)CCSc1n[nH]c(n1)c2ccccc2O"}, {"compound_id": 3235871, "pref_name": "TETRAHYDROPYRIMIDINE-2-THIONE", "inchikey": "NVHNGVXBCWYLFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)", "smiles": "S=C1NCCCN1"}, {"compound_id": 3213633, "pref_name": "2-NAPHTHALENETHIOL", "inchikey": "RFCQDOVPMUSZMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H", "smiles": "Sc1ccc2ccccc2c1"}, {"compound_id": 3260488, "pref_name": "(2-HYDROXYETHYL)DIMETHYL[A-METHYL-10H-PHENOTHIAZINE-10-ETHYL] CHLORIDE", "inchikey": "PDSVTRQOBUIQBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N2OS/c1-15(21(2,3)12-13-22)14-20-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)20/h4-11,15,22H,12-14H2,1-3H3/q+1", "smiles": "[Cl-].CC(CN1c2ccccc2Sc3ccccc13)[N+](C)(C)CCO"}, {"compound_id": 3243847, "pref_name": "BROMODICHLORONITROMETHANE", "inchikey": "JMZWGJLCNQYBHT-UHFFFAOYSA-N", "inchi": "InChI=1S/CBrCl2NO2/c2-1(3,4)5(6)7", "smiles": "C([N+](=O)[O-])(Cl)(Cl)Br"}, {"compound_id": 3200272, "pref_name": "DIMETHYL 4,4'-OXYDIBENZOATE", "inchikey": "CGARGJZZBOHMIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14O5/c1-19-15(17)11-3-7-13(8-4-11)21-14-9-5-12(6-10-14)16(18)20-2/h3-10H,1-2H3", "smiles": "O=C(OC)C1=CC=C(OC2=CC=C(C=C2)C(=O)OC)C=C1"}, {"compound_id": 3232115, "pref_name": "2-(4-METHYLPHENYL)PROPANAL", "inchikey": "JTZWVKUZBNHSSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3", "smiles": "CC(C=O)c1ccc(C)cc1"}, {"compound_id": 3202169, "pref_name": "4-(OCTAHYDRO-5H-4,7-METHANOINDEN-5-YLIDENE)BUTANAL", "inchikey": "WFEISWUNAJPLRX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O/c15-7-2-1-4-10-8-11-9-14(10)13-6-3-5-12(11)13/h4,7,11-14H,1-3,5-6,8-9H2", "smiles": "O=CCCC=C1/CC2CC1C3CCCC23"}, {"compound_id": 3442880, "pref_name": "7-(4-METHYLBENZYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "HUIQQLDUXYBVHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO3/c1-12-2-4-13(5-3-12)11-21-14-6-7-16-15(10-14)17(19)18-8-9-20-16/h2-7,10H,8-9,11H2,1H3,(H,18,19)", "smiles": "Cc1ccc(COc2ccc3OCCNC(=O)c3c2)cc1"}, {"compound_id": 3244913, "pref_name": "2,2'-[OXYBIS(ETHYLENEOXYMETHYLENE)]BISOXIRANE", "inchikey": "SEFYJVFBMNOLBK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O5/c1(3-12-5-9-7-14-9)11-2-4-13-6-10-8-15-10/h9-10H,1-8H2", "smiles": "O(CCOCC1OC1)CCOCC2OC2"}, {"compound_id": 3441889, "pref_name": "3-(HYDROXY(4-PENTYLPHENYL)METHYLENE)-1-METHYLPYRROLIDINE-2,4-DIONE", "inchikey": "YOGWILQLKRHNML-NXVVXOECSA-N", "inchi": "InChI=1S/C17H21NO3/c1-3-4-5-6-12-7-9-13(10-8-12)16(20)15-14(19)11-18(2)17(15)21/h7-10,20H,3-6,11H2,1-2H3/b16-15-", "smiles": "CCCCCc1ccc(cc1)\\C(=C\\2/C(=O)CN(C)C2=O)\\O"}, {"compound_id": 3247960, "pref_name": "DIBENZO[A,L]PYRENE", "inchikey": "JNTHRSHGARDABO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H", "smiles": "c1cc2c(cc1)c1c3c(ccc4c3c(ccc4)c3c1cccc3)c2"}, {"compound_id": 3204975, "pref_name": "1-BUTYL-2-METHYLNAPHTHALENE", "inchikey": "RJFYXVFTHRILQA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18/c1-3-4-8-14-12(2)10-11-13-7-5-6-9-15(13)14/h5-7,9-11H,3-4,8H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C=CC(=C2CCCC)C"}, {"compound_id": 3439405, "pref_name": "5,7,9-TRIMETHYL-3-THIOXO-2,3-DIHYDRO-1,2,4-TRIAZOLO[4,3-E]PURINE-6,8(5H,7H,9H)-DIONE", "inchikey": "ARJGBAQBJKPIRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N6O2S/c1-12-4-5(15-7(12)10-11-8(15)18)13(2)9(17)14(3)6(4)16/h1-3H3,(H,11,18)", "smiles": "CN1C(=O)N(C)C2=C(N(C)C3=NNC(=S)N23)C1=O"}, {"compound_id": 3453447, "pref_name": "N-ISOPROPYL-3-(4-ISOPROPYLPHENYL)ACRYLAMIDE", "inchikey": "DBVHGEFMGHZDQB-JXMROGBWSA-N", "inchi": "InChI=1S/C15H21NO/c1-11(2)14-8-5-13(6-9-14)7-10-15(17)16-12(3)4/h5-12H,1-4H3,(H,16,17)/b10-7+", "smiles": "CC(C)NC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3228634, "pref_name": "PRETIADIL", "inchikey": "FYVHKPBTSMGGBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N3O2S/c1-21(20-22-12-5-4-6-13-22)27(2)18-11-19-29-24-15-8-7-14-23(24)28(3)32(30,31)26-17-10-9-16-25(26)29/h4-10,12-17,21H,11,18-20H2,1-3H3", "smiles": "CC(Cc1ccccc1)N(C)CCCN2c3ccccc3N(C)[S](=O)(=O)c4ccccc24"}, {"compound_id": 3198107, "pref_name": "TINOFEDRINE", "inchikey": "JQSHEDRVRBSFCZ-YWZLYKJASA-N", "inchi": "InChI=1S/C20H21NOS2/c1-15(20(22)16-5-3-2-4-6-16)21-10-7-19(17-8-11-23-13-17)18-9-12-24-14-18/h2-9,11-15,20-22H,10H2,1H3/t15-,20-/m0/s1", "smiles": "C[C@H](NCC=C(c1cscc1)c1cscc1)[C@H](O)c1ccccc1"}, {"compound_id": 3237322, "pref_name": "(S)-1-[(3,4-DIMETHOXYPHENYL)METHYL]-1,2,3,4-TETRAHYDRO-6-METHOXY-2-METHYLISOQUINOLIN-7-OL", "inchikey": "OKORHWXYDBSYNO-INIZCTEOSA-N", "inchi": "InChI=1/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3", "smiles": "OC=1C=C2C(=CC1OC)CCN(C)C2CC3=CC=C(OC)C(OC)=C3"}, {"compound_id": 3236511, "pref_name": "N-(2-(BROMOMETHYL)-3-CHLOROPHENYL)BENZAMIDE", "inchikey": "BMSGZRZPBBFGEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrClNO/c15-9-11-12(16)7-4-8-13(11)17-14(18)10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)", "smiles": "Clc1cccc(NC(=O)c2ccccc2)c1CBr"}, {"compound_id": 3245516, "pref_name": "DI-\u039c-CHLOROBIS((1,2,5,6-\u0397)-1,5-CYCLOOCTADIENE)DIRHODIUM", "inchikey": "FMBIEDKOSFJPEL-PHFPKPIQSA-L", "inchi": "InChI=1S/C8H12.2ClH.Rh/c1-2-4-6-8-7-5-3-1;;;/h1-2,7-8H,3-6H2;2*1H;/q;;;+2/p-2/b2-1-,8-7-;;;", "smiles": "[Cl-].[Cl-].[Rh++].[H]C1=C([H])CCC([H])=C([H])CC1"}, {"compound_id": 3229379, "pref_name": "3-AMINOACETOPHENONE", "inchikey": "CKQHAYFOPRIUOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3", "smiles": "C1=C(C=CC=C1C(C)=O)N"}, {"compound_id": 2321460, "pref_name": "ELSULFAVIRINE SODIUM", "inchikey": "UJFARQSHFFWJHD-UHFFFAOYSA-M", "inchi": "InChI=1S/C24H17BrCl2FN3O5S.Na/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16;/h3-8,10-11H,2,9H2,1H3,(H2,30,31,32,33);/q;+1/p-1", "smiles": "CCC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1.[Na+]"}, {"compound_id": 2319348, "pref_name": "TELRATOLIMOD", "inchikey": "RRTPWQXEERTRRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H59N5O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-27-33(42)38-28-22-23-29-43-41-32(26-6-4-2)40-34-35(41)30-24-20-21-25-31(30)39-36(34)37/h20-21,24-25H,3-19,22-23,26-29H2,1-2H3,(H2,37,39)(H,38,42)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCCOn1c(CCCC)nc2c(N)nc3ccccc3c21"}, {"compound_id": 3258225, "pref_name": "4-[2-[(3R,4S,5S,6S)-6-CARBOXY-3,4,5-TRIHYDROXYOXAN-2-YL]-5-PYRIDIN-4-YL-1,2,4-TRIAZOL-3-YL]PYRIDINE-2-CARBONITRILIUM", "inchikey": "JKWKMCHCIBXGTI-ZBCYVVTKSA-O", "inchi": "InChI=1S/C19H16N6O6/c20-8-11-7-10(3-6-22-11)17-23-16(9-1-4-21-5-2-9)24-25(17)18-14(28)12(26)13(27)15(31-18)19(29)30/h1-7,12-15,18,26-28H,(H,29,30)/p+1/t12-,13-,14+,15-,18?/m0/s1", "smiles": "c1cnccc1c1nc(c2ccnc(c2)C#[NH+])n(C2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)n1"}, {"compound_id": 3194550, "pref_name": "PIPERYLONE", "inchikey": "LBFGQUCAQWAFNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O/c1-3-15-16(13-7-5-4-6-8-13)18-20(17(15)21)14-9-11-19(2)12-10-14/h4-8,14,18H,3,9-12H2,1-2H3", "smiles": "CCc1c([nH]n(C2CCN(C)CC2)c1=O)-c1ccccc1"}, {"compound_id": 3234366, "pref_name": "2-ETHYLBUTYL ACRYLATE", "inchikey": "JGRXEBOFWPLEAV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-4-8(5-2)7-11-9(10)6-3/h6,8H,3-5,7H2,1-2H3", "smiles": "O=C(OCC(CC)CC)C=C"}, {"compound_id": 3212380, "pref_name": "6:2 FLUOROTELOMER PHOSPHATE DIESTER", "inchikey": "ZDYYWMSLMLTXDM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)", "smiles": "FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3217800, "pref_name": "4-CHLORODIBENZOFURAN", "inchikey": "RHRYBWFAHXCUCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7ClO/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H", "smiles": "ClC1=C2OC3=CC=CC=C3C2=CC=C1;Clc1cccc2c1oc3ccccc23"}, {"compound_id": 3434584, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 2-(3,4-DICHLOROPHENYL)ACETATE", "inchikey": "GCJRBFLQEWDYMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23Cl2NO4/c1-14-3-4-15(2)18(11-14)22-23(25(28-24(22)31)9-7-17(29)8-10-25)32-21(30)13-16-5-6-19(26)20(27)12-16/h3-6,11-12H,7-10,13H2,1-2H3,(H,28,31)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)Cc3ccc(Cl)c(Cl)c3)C4(CCC(=O)CC4)NC2=O"}, {"compound_id": 3248318, "pref_name": "N-(4-METHOXYPHENYL)-N-METHYL-P-ANISIDINE", "inchikey": "JBSYDIKKOAPATG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO2/c1-16(12-4-8-14(17-2)9-5-12)13-6-10-15(18-3)11-7-13/h4-11H,1-3H3", "smiles": "COc1ccc(cc1)N(C)c1ccc(OC)cc1"}, {"compound_id": 3445461, "pref_name": "18,19-DIHYDRO USAMBARINE OXALATE", "inchikey": "HDFJAPBRNKFLDA-TUODKQIOSA-N", "inchi": "InChI=1S/C30H34N4.C2H2O4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29;3-1(4)2(5)6/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3;(H,3,4)(H,5,6)/t19-,20+,27-,28-;/m0./s1", "smiles": "CN1CCc2c([nH]c3ccccc23)[C@@H]1C[C@@H]4C[C@@H]5N(CCc6c5[nH]c7ccccc67)C[C@@H]4C=C.OC(=O)C(=O)O"}, {"compound_id": 3450432, "pref_name": "7-CHLORO-2-((4-CHLOROPHENOXY)METHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "AOCFBFDBIZYXKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2NO3/c16-9-1-4-11(5-2-9)20-8-14-18-13-7-10(17)3-6-12(13)15(19)21-14/h1-7H,8H2", "smiles": "Clc1ccc(OCC2=Nc3cc(Cl)ccc3C(=O)O2)cc1"}, {"compound_id": 3445169, "pref_name": "(4-HYDROXYPHENYL)(5-(4-METHOXYPHENYL)-2-THIOXO-1,3,4-THIADIAZOL-3(2H)-YL)METHANONE", "inchikey": "VYEPFTKPKSCRRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O3S2/c1-21-13-8-4-10(5-9-13)14-17-18(16(22)23-14)15(20)11-2-6-12(19)7-3-11/h2-9,19H,1H3", "smiles": "COc1ccc(cc1)C2=NN(C(=O)c3ccc(O)cc3)C(=S)S2"}, {"compound_id": 3193399, "pref_name": "ACLANTATE", "inchikey": "KMGLZXXYCVKWOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNO4S/c1-9-4-3-5-12(14(9)16)17-13-7-22-6-11(13)15(19)21-8-20-10(2)18/h3-7,17H,8H2,1-2H3", "smiles": "CC(=O)OCOC(=O)c1cscc1Nc2cccc(C)c2Cl"}, {"compound_id": 2320276, "pref_name": "ELLAGIC ACID", "inchikey": "AFSDNFLWKVMVRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H", "smiles": "O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23"}, {"compound_id": 3446179, "pref_name": "5-(4-CHLOROPHENYL)-N'-[4-(4-CHLOROPHENYL)-3-PHENYLTHIAZOL-2(3H)-YLIDENE]ISOXAZOLE-3-CARBOHYDRAZIDE", "inchikey": "UQOUTCVHFOAYJH-GNVQSUKOSA-N", "inchi": "InChI=1S/C25H16Cl2N4O2S/c26-18-10-6-16(7-11-18)22-15-34-25(31(22)20-4-2-1-3-5-20)29-28-24(32)21-14-23(33-30-21)17-8-12-19(27)13-9-17/h1-15H,(H,28,32)/b29-25-", "smiles": "Clc1ccc(cc1)C2=CS\\C(=N/NC(=O)c3cc(on3)c4ccc(Cl)cc4)\\N2c5ccccc5"}, {"compound_id": 2324664, "pref_name": "OXYPHENISATINE", "inchikey": "SJDACOMXKWHBOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)", "smiles": "O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3238208, "pref_name": "METHYL 3-(CHLOROCARBONYL)THIAZOLIDINE-4-CARBOXYLATE", "inchikey": "CORDKGQLHLMDGC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8ClNO3S/c1-11-5(9)4-2-12-3-8(4)6(7)10/h4H,2-3H2,1H3", "smiles": "O=C(Cl)N1CSCC1C(=O)OC"}, {"compound_id": 3226923, "pref_name": "NICOTINOYLPROCAINE", "inchikey": "NTPIQBSWTZGMTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3/c1-3-22(4-2)12-13-25-19(24)15-7-9-17(10-8-15)21-18(23)16-6-5-11-20-14-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,21,23)", "smiles": "CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cccnc2)cc1"}, {"compound_id": 3211971, "pref_name": "C16 ALCOHOL, PREDOMINATELY LINEAR 17 EO", "inchikey": "JUBGIVZNTPEBDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H102O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-52-19-21-54-23-25-56-27-29-58-31-33-60-35-37-62-39-41-64-43-45-66-47-49-68-50-48-67-46-44-65-42-40-63-38-36-61-34-32-59-30-28-57-26-24-55-22-20-53-18-16-51/h51H,2-50H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3261762, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-(ETHYLAMINO)-4-METHYL-", "inchikey": "OTNIKUTWXUODJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c1-3-13-9-4-5-10-8(2)6-12(14)15-11(10)7-9/h4-7,13H,3H2,1-2H3", "smiles": "CCNc1cc2c(cc1)c(C)cc(=O)o2"}, {"compound_id": 3459681, "pref_name": "(E)-3-(5-(4-HYDROXYBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "DRLIPRVOYFRVPC-VXLYETTFSA-N", "inchi": "InChI=1S/C18H11N3O4/c22-13-7-5-11(6-8-13)10-19-18-21-20-16(25-18)14-9-12-3-1-2-4-15(12)24-17(14)23/h1-10,22H/b19-10+", "smiles": "Oc1ccc(\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O)cc1"}, {"compound_id": 2127450, "pref_name": "MSX-122", "inchikey": "PXZXYRKDDXKDTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)", "smiles": "c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1"}, {"compound_id": 3242843, "pref_name": "1-[4-(DIMETHYLAMINO)PHENYL]-2-HYDROXY-2-PHENYLETHAN-1-ONE", "inchikey": "SOLBSNQBVLAREX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17NO2/c1-17(2)14-10-8-13(9-11-14)16(19)15(18)12-6-4-3-5-7-12/h3-11,15,18H,1-2H3", "smiles": "O=C(C1=CC=C(C=C1)N(C)C)C(O)C=2C=CC=CC2"}, {"compound_id": 3253234, "pref_name": "PERFLUORO-3-ETHYL-2,4-DIMETHYL-2-PENTENE", "inchikey": "KJIGYKCIAQBHEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F18/c10-3(7(19,20)21,8(22,23)24)1(4(11,12)9(25,26)27)2(5(13,14)15)6(16,17)18", "smiles": "FC(F)(F)C(=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3231471, "pref_name": "2-[(2,6-DIMETHYLPHENYL)(HYDROXYACETYL)AMINO]PROPIONIC ACID", "inchikey": "FLFYKLJZDDSXEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO4/c1-8-5-4-6-9(2)12(8)14(11(16)7-15)10(3)13(17)18/h4-6,10,15H,7H2,1-3H3,(H,17,18)", "smiles": "Cc1cccc(C)c1N(C(C)C(=O)O)C(=O)CO"}, {"compound_id": 3226528, "pref_name": "5-CHLORO-2-PYRIDINOL", "inchikey": "SZFUWUOHDRMCKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)", "smiles": "Clc1c[nH]c(=O)cc1"}, {"compound_id": 3221530, "pref_name": "2-DIETHOXYMETHYL-1-PHENYLHEPT-1-ENE", "inchikey": "MPKOLWUWOADQCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O2/c1-4-7-9-14-17(18(19-5-2)20-6-3)15-16-12-10-8-11-13-16/h8,10-13,15,18H,4-7,9,14H2,1-3H3", "smiles": "CCCCCC(=C/c1ccccc1)C(OCC)OCC"}, {"compound_id": 3427399, "pref_name": "2-ACETYL-N-(3,5-DICHLOROPYRIDIN-4-YL)-7-METHOXY-N-METHYLBENZOFURAN-4-CARBOXAMIDE ", "inchikey": "FBVRPENWLNLGLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N2O4/c1-9(23)15-6-11-10(4-5-14(25-3)17(11)26-15)18(24)22(2)16-12(19)7-21-8-13(16)20/h4-8H,1-3H3", "smiles": "COc1ccc(C(=O)N(C)c2c(Cl)cncc2Cl)c3cc(oc13)C(=O)C"}, {"compound_id": 3236476, "pref_name": "ETHYL AMIDINOMETHYLCARBAMATE, DIMETHYL DERIVATIVE", "inchikey": "ZYYMSGZAJCHIJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N3O2/c1-4-12-7(11)10-5-6(8-2)9-3/h4-5H2,1-3H3,(H,8,9)(H,10,11)", "smiles": "CCOC(=O)NCC(NC)=NC"}, {"compound_id": 3234677, "pref_name": "PENTANAL, 5,5-DIMETHOXY-", "inchikey": "USXHLNDEUDDSKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-9-7(10-2)5-3-4-6-8/h6-7H,3-5H2,1-2H3", "smiles": "COC(CCCC=O)OC"}, {"compound_id": 3438547, "pref_name": "(E)-1-(3-BROMO-2-HYDROXYL-4,6-DIMETHOXYPHENYL)-3-(2,5-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "PITHTDZSXTVHPQ-FNORWQNLSA-N", "inchi": "InChI=1S/C19H19BrO6/c1-23-12-6-8-14(24-2)11(9-12)5-7-13(21)17-15(25-3)10-16(26-4)18(20)19(17)22/h5-10,22H,1-4H3/b7-5+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2c(O)c(Br)c(OC)cc2OC)c1"}, {"compound_id": 3224443, "pref_name": "LOCICORTOLONE DICIBATE", "inchikey": "YHKWQBFYBUXNDL-KSKHBUKASA-N", "inchi": "InChI=1S/C36H50Cl2O5/c1-22-18-28-27-15-14-25-19-26(39)16-17-35(25,3)36(27,38)30(37)20-34(28,2)31(22)29(40)21-42-33(41)43-32(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h16-17,19,22-24,27-28,30-32H,4-15,18,20-21H2,1-3H3/t22?,27-,28-,30-,31+,34-,35-,36-/m0/s1", "smiles": "CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@H]1C(=O)COC(=O)OC(C5CCCCC5)C6CCCCC6"}, {"compound_id": 3225509, "pref_name": "1,6-NAPHTHALENEDISULFONIC ACID, 8-HYDROXY-", "inchikey": "XQAFHGXXHIZSGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O7S2/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)", "smiles": "Oc1c2c(cccc2S(=O)(=O)O)cc(c1)S(=O)(=O)O"}, {"compound_id": 3209397, "pref_name": "N-(2-((4-((DIMETHYLAMINO)SULPHONYL)-2-NITROPHENYL)THIO)PHENYL)FORMAMIDE", "inchikey": "KWISCMZQXDJACS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O5S2/c1-17(2)25(22,23)11-7-8-15(13(9-11)18(20)21)24-14-6-4-3-5-12(14)16-10-19/h3-10H,1-2H3,(H,16,19)", "smiles": "CN(C)S(=O)(=O)c1cc(c(Sc2c(NC=O)cccc2)cc1)[N+](=O)[O-]"}, {"compound_id": 3454903, "pref_name": "3-SEC-BUTYL-4-PROPYL-2,6,7-TRIOXA-1-PHOSPHA-BICYCLO[2.2.2]OCTANE1-SUL FIDE", "inchikey": "WSERJLKLVKHELW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21O3PS/c1-4-6-11-7-12-15(16,13-8-11)14-10(11)9(3)5-2/h9-10H,4-8H2,1-3H3", "smiles": "CCCC12COP(=S)(OC1)OC2C(C)CC"}, {"compound_id": 3203722, "pref_name": "POLYGLYCERYL-2 STEA- RATE", "inchikey": "VOLDGOBJEHURBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O6/c25-19-22(27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24(29)30-21-23(28)20-26/h22-23,25-28H,1-21H2", "smiles": "OCC(O)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO"}, {"compound_id": 3444017, "pref_name": "3-ETHYL 5-METHYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "UZJCXNPNICABCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClN3O4/c1-6-10-20-14(15(18)21-10)13-11(16(22)24-5)8(3)19-9(4)12(13)17(23)25-7-2/h13,19H,6-7H2,1-5H3,(H,20,21)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2[nH]c(CC)nc2Cl)C(=O)OC)C"}, {"compound_id": 3203594, "pref_name": "PERFLUORO-2,5,8,11-TETRAMETHYL-3,6,9,12-TETRAOXAPENTADECANOYL FLUORIDE", "inchikey": "QDHLRGOEEBWEIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15F30O5/c16-1(46)2(17,7(23,24)25)47-13(40,41)4(20,9(29,30)31)49-15(44,45)6(22,11(35,36)37)50-14(42,43)5(21,10(32,33)34)48-12(38,39)3(18,19)8(26,27)28", "smiles": "FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3250855, "pref_name": "3-(3-HYDROXYPROPOXY)PROPYL SALICYLATE", "inchikey": "MCMYXBUPCAZMFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5/c14-7-3-8-17-9-4-10-18-13(16)11-5-1-2-6-12(11)15/h1-2,5-6,14-15H,3-4,7-10H2", "smiles": "OCCCOCCCOC(=O)c1ccccc1O"}, {"compound_id": 3194633, "pref_name": "REVENAST", "inchikey": "NOSNJBQFOSLJCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N5O/c33-27-22-25(23-10-3-1-4-11-23)32(24-12-5-2-6-13-24)31(27)17-9-16-29-18-20-30(21-19-29)26-14-7-8-15-28-26/h1-8,10-15,22H,9,16-21H2", "smiles": "[Cl-].O=c1cc(n(n1CCCN1CCN(CC1)c1ncccc1)c1ccccc1)c1ccccc1.[H+]"}, {"compound_id": 3214264, "pref_name": "3H,3H-PERFLUORO-2,4-HEXANEDIONE", "inchikey": "MGKBKOFWQWACLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2F8O2/c7-4(8,6(12,13)14)2(15)1-3(16)5(9,10)11/h1H2", "smiles": "FC(F)(F)C(=O)CC(=O)C(F)(F)C(F)(F)F"}, {"compound_id": 2125127, "pref_name": "RANITIDINE HYDROCHLORIDE", "inchikey": "GGWBHVILAJZWKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H", "smiles": "CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl"}, {"compound_id": 3251500, "pref_name": "2-FLUORO-4-IDIOANILINE", "inchikey": "CUMTUBVTKOYYOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5FIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2", "smiles": "Nc1ccc(I)cc1F"}, {"compound_id": 3207889, "pref_name": "2,5-PYRIDINEDICARBOXYLIC ACID", "inchikey": "LVPMIMZXDYBCDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)", "smiles": "OC(=O)c1cnc(cc1)C(=O)O"}, {"compound_id": 3438705, "pref_name": "4,5-DIHYDROXY-7-(OCTYLOXY)-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBOXYLIC ACID", "inchikey": "YLYMYSGWPPTDSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24O7/c1-2-3-4-5-6-7-8-30-14-11-16-20(18(25)12-14)22(27)19-15(21(16)26)9-13(23(28)29)10-17(19)24/h9-12,24-25H,2-8H2,1H3,(H,28,29)", "smiles": "CCCCCCCCOc1cc(O)c2C(=O)c3c(O)cc(cc3C(=O)c2c1)C(=O)O"}, {"compound_id": 3458877, "pref_name": "2-(4-AMINO-2-METHOXY-PHENYL)-2-HYDROXY-INDAN-1,3-DIONE", "inchikey": "CXHBZMJBSQPGMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO4/c1-21-13-8-9(17)6-7-12(13)16(20)14(18)10-4-2-3-5-11(10)15(16)19/h2-8,20H,17H2,1H3", "smiles": "COc1cc(N)ccc1C2(O)C(=O)c3ccccc3C2=O"}, {"compound_id": 3238660, "pref_name": "N-UNDECYL CYANIDE", "inchikey": "VXCUURYYWGCLIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3", "smiles": "CCCCCCCCCCCC#N"}, {"compound_id": 3451386, "pref_name": "2-(6-METHOXYNAPHTHALEN-2-YL)-N-(4-(N-(5-METHYLISOXAZOL-3-YL)SULFAMOYL)PHENYL)PROPANAMIDE", "inchikey": "ZMWFPSKMVMLMCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O5S/c1-15-12-23(26-32-15)27-33(29,30)22-10-7-20(8-11-22)25-24(28)16(2)17-4-5-19-14-21(31-3)9-6-18(19)13-17/h4-14,16H,1-3H3,(H,25,28)(H,26,27)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)Nc3ccc(cc3)S(=O)(=O)Nc4cc(C)on4"}, {"compound_id": 3202915, "pref_name": "{5-CHLORO-1'-[(5-CHLORO-2-FLUOROPHENYL)METHYL]-2,2',5'-TRIOXOSPIRO[INDOLE-3,3'-PYRROLIDIN]-1(2H)-YL}ACETIC ACID", "inchikey": "IXKFWNVFUXXEFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13Cl2FN2O5/c21-11-1-3-14(23)10(5-11)8-25-16(26)7-20(19(25)30)13-6-12(22)2-4-15(13)24(18(20)29)9-17(27)28/h1-6H,7-9H2,(H,27,28)", "smiles": "C1C(=O)N(C(=O)C12C3=C(C=CC(=C3)Cl)N(C2=O)CC(=O)O)CC4=C(C=CC(=C4)Cl)F"}, {"compound_id": 3234562, "pref_name": "2,4-DIBROMO-6-FLUOROANILINE", "inchikey": "YJLXEKFYZIBUPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br2FN/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2", "smiles": "Nc1c(F)cc(Br)cc1Br"}, {"compound_id": 3224779, "pref_name": "4-FLUORO-4'-(TRIFLUOROMETHYL)BENZOPHENONE", "inchikey": "GYZZOEFAMMXSIK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H8F4O/c15-12-7-3-10(4-8-12)13(19)9-1-5-11(6-2-9)14(16,17)18/h1-8H", "smiles": "O=C(C1=CC=C(F)C=C1)C2=CC=C(C=C2)C(F)(F)F"}, {"compound_id": 3458772, "pref_name": "3-(4-ETHOXYPHENYL)-3-(METHOXYIMINO)PROPANALO-METHYL OXIME", "inchikey": "MUTZPDOTYBCARQ-BZTGPAQBSA-N", "inchi": "InChI=1S/C13H18N2O3/c1-4-18-12-7-5-11(6-8-12)13(15-17-3)9-10-14-16-2/h5-8,10H,4,9H2,1-3H3/b14-10+,15-13-", "smiles": "CCOc1ccc(cc1)\\C(=N/OC)\\C\\C=N\\OC"}, {"compound_id": 3228724, "pref_name": "3-AMINO-P-TOLUIC ACID", "inchikey": "XKFIFYROMAAUDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)", "smiles": "Cc1ccc(cc1N)C(=O)O"}, {"compound_id": 3216024, "pref_name": "ISOOCTADECANOIC ACID, ISOHEXADECYL ESTER", "inchikey": "DHGBAFGZLVRESL-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O2/c1-32(2)28-24-20-16-12-8-5-6-10-14-18-22-26-30-34(35)36-31-27-23-19-15-11-7-9-13-17-21-25-29-33(3)4/h32-33H,5-31H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3199620, "pref_name": "ETHYL 2-BROMOVALERATE", "inchikey": "ORSIRXYHFPHWTN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13BrO2/c1-3-5-6(8)7(9)10-4-2/h6H,3-5H2,1-2H3", "smiles": "O=C(OCC)C(Br)CCC"}, {"compound_id": 3207923, "pref_name": "THIAZOLE, 2-ETHYL-4,5-DIMETHYL-", "inchikey": "BVOKJOZBJOWZNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3", "smiles": "CCC1=NC(C)=C(C)S1"}, {"compound_id": 3235620, "pref_name": "SODIUM 2-METHYL-1-NAPHTHALENESULFONATE", "inchikey": "GCNLRNBDDUYJMP-UHFFFAOYSA-M", "inchi": "InChI=1/C11H10O3S.Na/c1-8-6-7-9-4-2-3-5-10(9)11(8)15(12,13)14;/h2-7H,1H3,(H,12,13,14);/q;+1/p-1", "smiles": "[Na+].Cc1ccc2ccccc2c1S(=O)(=O)[O-]"}, {"compound_id": 3234234, "pref_name": "11-METHYLDODECYL LAURATE", "inchikey": "YTPNTTUPPCGZPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O2/c1-4-5-6-7-8-9-13-16-19-22-25(26)27-23-20-17-14-11-10-12-15-18-21-24(2)3/h24H,4-23H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3194113, "pref_name": "1-AZABICYCLO(2.2.2)OCTANE, 4-PHENYL-", "inchikey": "CSKNWIPXDBBWRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N/c1-2-4-12(5-3-1)13-6-9-14(10-7-13)11-8-13/h1-5H,6-11H2", "smiles": "C1CC2(CCN1CC2)c1ccccc1"}, {"compound_id": 3213588, "pref_name": "CYCLOHEXANECARBONYL CHLORIDE", "inchikey": "RVOJTCZRIKWHDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11ClO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2", "smiles": "ClC(=O)C1CCCCC1"}, {"compound_id": 3224652, "pref_name": "TIODAZOSIN", "inchikey": "MULPYFRDYRZMDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N7O4S/c1-27-12-8-10-11(9-13(12)28-2)20-17(21-14(10)19)25-6-4-24(5-7-25)16(26)15-22-23-18(29-15)30-3/h8-9H,4-7H2,1-3H3,(H2,19,20,21)", "smiles": "COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4oc(SC)nn4"}, {"compound_id": 3204815, "pref_name": "3-METHYLBUTYL VALERATE", "inchikey": "UBLAMKHIFZBBSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3", "smiles": "CCCCC(=O)OCCC(C)C"}, {"compound_id": 3448118, "pref_name": "(+/-)-(1S,3AS,4R,6AR)-4-(2,6-DIMETHOXYPHENOXY)-1-(7-METHOXY-3-(METHOXYMETHYL)-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "DNYKSVPWPPDXOD-LMVKMBQASA-N", "inchi": "InChI=1S/C25H30O10/c1-27-10-14-11-31-20-9-19(30-4)15(8-21(20)34-14)22-16-12-32-24(25(16,26)13-33-22)35-23-17(28-2)6-5-7-18(23)29-3/h5-9,14,16,22,24,26H,10-13H2,1-4H3/t14?,16-,22-,24-,25-/m1/s1", "smiles": "COCC1COc2cc(OC)c(cc2O1)[C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34"}, {"compound_id": 3237265, "pref_name": "2-NITRONAPHTHALENE", "inchikey": "ZJYJZEAJZXVAMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H", "smiles": "[O-][N+](=O)c1ccc2ccccc2c1"}, {"compound_id": 3205247, "pref_name": "1-BROMOBUTANE-2,3-DIONE 3-OXIME", "inchikey": "ZVOVQZPLRVLEMI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6BrNO2/c1-3(6-8)4(7)2-5/h8H,2H2,1H3", "smiles": "O=C(C(=NO)C)CBr"}, {"compound_id": 2324356, "pref_name": "KETOPROFEN LYSINE", "inchikey": "VHIORVCHBUEWEP-ZSCHJXSPSA-N", "inchi": "InChI=1S/C16H14O3.C6H14N2O2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-4-2-1-3-5(8)6(9)10/h2-11H,1H3,(H,18,19);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1", "smiles": "CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.NCCCC[C@H](N)C(=O)O"}, {"compound_id": 3242465, "pref_name": "OCTAHYDRO-1,5-METHANO-3H-CYCLOPENT[C]OXEPIN-3-ONE", "inchikey": "MHCQWHPTAZHNSX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c11-10-5-6-4-9(12-10)8-3-1-2-7(6)8/h6-9H,1-5H2", "smiles": "O=C1OC2CC(C1)C3CCCC23"}, {"compound_id": 3217969, "pref_name": "1,4-DIBROMOCYCLOHEXANE", "inchikey": "OALGWDQLKYPDRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10Br2/c7-5-1-2-6(8)4-3-5/h5-6H,1-4H2/t5-,6-", "smiles": "BrC1CCC(Br)CC1"}, {"compound_id": 2321168, "pref_name": "AMMONIUM TRICHLOROTELLURATE", "inchikey": "NTCZXUFXVRQSMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5Cl3O2Te/c3-8(4,5)6-1-2-7-8/h8H,1-2H2", "smiles": "Cl[TeH]1(Cl)(Cl)OCCO1"}, {"compound_id": 3460208, "pref_name": "1-CYCLOPROPYL-6-FLUORO-7-{4-[(4-METHOXY-PHENYLAMINO)-METHYL]-[1,2,3]TRIAZOL-1-YL}-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "DBCGWWFTCFNCEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20FN5O4/c1-33-16-6-2-13(3-7-16)25-10-14-11-29(27-26-14)21-9-20-17(8-19(21)24)22(30)18(23(31)32)12-28(20)15-4-5-15/h2-3,6-9,11-12,15,25H,4-5,10H2,1H3,(H,31,32)", "smiles": "COc1ccc(NCc2cn(nn2)c3cc4N(C=C(C(=O)O)C(=O)c4cc3F)C5CC5)cc1"}, {"compound_id": 3254915, "pref_name": "4-DODECYLBENZENEDIAZONIUM CHLORIDE", "inchikey": "GOELRBDNVKNLNY-UHFFFAOYSA-M", "inchi": "InChI=1/C18H29N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(20-19)16-14-17;/h13-16H,2-12H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].N#[N+]C1=CC=C(C=C1)CCCCCCCCCCCC"}, {"compound_id": 2123025, "pref_name": "ANILERIDINE HYDROCHLORIDE", "inchikey": "UDUQHZSAAWGSPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2.ClH/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18;/h3-11H,2,12-17,23H2,1H3;1H", "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.Cl"}, {"compound_id": 3231772, "pref_name": "12-HEXACYCLO[11.7.1.14,20.02,11.03,8.017,21]DOCOSA-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-UNDECAENYLMETHYL HYDROGEN SULFATE", "inchikey": "NVLCELHVDANZKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14O4S/c24-28(25,26)27-12-19-17-6-2-4-14-7-8-16-11-15-5-1-3-13-9-10-18(19)23(20(13)15)22(16)21(14)17/h1-11H,12H2,(H,24,25,26)", "smiles": "c1cc2ccc3c(COS(=O)(=O)O)c4cccc5ccc6cc(c1)c2c3c6c45"}, {"compound_id": 3454035, "pref_name": "3-(1-HYDROXYETHYLIDENE)-5-(4-NITROBENZYL)PYRROLIDINE-2,4-DIONE", "inchikey": "BWJKBKKFCSBSQC-XFFZJAGNSA-N", "inchi": "InChI=1S/C13H12N2O5/c1-7(16)11-12(17)10(14-13(11)18)6-8-2-4-9(5-3-8)15(19)20/h2-5,10,16H,6H2,1H3,(H,14,18)/b11-7-", "smiles": "C\\C(=C/1\\C(=O)NC(Cc2ccc(cc2)[N+](=O)[O-])C1=O)\\O"}, {"compound_id": 3248436, "pref_name": "CARVEOL", "inchikey": "BAVONGHXFVOKBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3", "smiles": "CC(=C)C1CC=C(C)C(O)C1"}, {"compound_id": 3236984, "pref_name": "N-[2-(2,4,6-TRICHLOROPHENOXY)ETHYL]PROPAN-1-AMINE", "inchikey": "CLFQSOIBYICELN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3", "smiles": "CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl"}, {"compound_id": 2128439, "pref_name": "TETRACYCLINE", "inchikey": "OFVLGDICTFRJMM-WESIUVDSSA-N", "inchi": "InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12"}, {"compound_id": 3199835, "pref_name": "1-PHENANTHRENEMETHANOL, TETRADECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, (1R,4AR,4BS,10AR)-", "inchikey": "KBAYQFWFCOOCIC-GJTWTXHOSA-N", "inchi": "InChI=1S/C20H36O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h14-18,21H,5-13H2,1-4H3/t15?,16?,17-,18-,19-,20+/m0/s1", "smiles": "CC(C)C1CC[C@H]2C(CC[C@H]3[C@](C)(CO)CCC[C@]23C)C1"}, {"compound_id": 3220836, "pref_name": "2-PENTANONE, 3-(PHENYLMETHYLENE)-", "inchikey": "QQKHASOJMBEMJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c1-3-12(10(2)13)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9+", "smiles": "CC/C(=Cc1ccccc1)/C(=O)C"}, {"compound_id": 3455061, "pref_name": "(1R,4S,5S,6R,7S,9R,12R)-4-ACETYL-5,12-BIS(ACETYLOXY)-6-HYDROXY-2,10,10-TRIMETHYL-8-OXO-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "WBJOQVJIIVVGAO-LSQNWIATSA-N", "inchi": "InChI=1S/C27H32O10/c1-13-12-18(14(2)28)21(34-15(3)29)26(33)23(36-24(32)17-10-8-7-9-11-17)20(31)19-22(35-16(4)30)27(13,26)37-25(19,5)6/h7-11,13,18-19,21-23,33H,12H2,1-6H3/t13?,18-,19-,21+,22-,23-,26-,27-/m1/s1", "smiles": "CC1C[C@@H]([C@H](OC(=O)C)[C@@]2(O)[C@H](OC(=O)c3ccccc3)C(=O)[C@@H]4[C@@H](OC(=O)C)[C@]12OC4(C)C)C(=O)C"}, {"compound_id": 3246291, "pref_name": "EPICATECHIN METABO5", "inchikey": "VYWFHBSBNKNWSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c12-9-3-1-2-8(6-9)7-10-4-5-11(13)14-10/h1-3,6,10,12H,4-5,7H2", "smiles": "c1cc(cc(c1)O)CC1CCC(=O)O1"}, {"compound_id": 3199055, "pref_name": "(4-((4-ANILINO-1-NAPHTHYL)(4-(DIMETHYLAMINO)PHENYL)METHYLENE)CYCLOHEXA-2,5-DIEN-1-YLIDENE)DIMETHYLAMMONIUM HYDROGEN SUCCINATE", "inchikey": "UIKGQAYBECALQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34N4/c1-37(2)27-14-12-24(13-15-27)32(25-18-20-33(22-34,23-35)21-19-25)30-16-17-31(29-11-7-6-10-28(29)30)36-26-8-4-3-5-9-26/h3-21,36H,22-23,34-35H2,1-2H3", "smiles": "OC(=O)CCC(=O)[O-].OC(=O)CCC(=O)[O-].CN(C)c1ccc(cc1)C(=C1C=CC(C[NH3+])(C[NH3+])C=C1)c1ccc(Nc2ccccc2)c2ccccc12"}, {"compound_id": 3445404, "pref_name": "9-CHLORO-6,13-DIHYDRO-2-METHYL-7-PHENYL-5H-INDOLO[3,2-C]ACRIDINE", "inchikey": "KKHZPKMHCPQZDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19ClN2/c1-15-7-9-18-19-10-11-20-24(16-5-3-2-4-6-16)21-14-17(27)8-12-22(21)28-26(20)25(19)29-23(18)13-15/h2-9,12-14,29H,10-11H2,1H3", "smiles": "Cc1ccc2c3CCc4c(nc5ccc(Cl)cc5c4c6ccccc6)c3[nH]c2c1"}, {"compound_id": 3428935, "pref_name": "SID49643193 ", "inchikey": "IIIXDDOCSBCSNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N4O2/c17-16(18)9-3-4-10-11(6-9)15-12(14-10)8-2-1-5-13-7-8/h1-7H,(H,14,15)", "smiles": "[O-][N+](=O)c1ccc2[nH]c(nc2c1)c3cccnc3"}, {"compound_id": 3250361, "pref_name": "6-HYDROXYBENTAZONE", "inchikey": "PVKWIOBXPPFARA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4S/c1-6(2)12-10(14)8-5-7(13)3-4-9(8)11-17(12,15)16/h3-6,11,13H,1-2H3", "smiles": "CC(C)N1C(=O)C2=C(C=CC(=C2)O)NS1(=O)=O"}, {"compound_id": 3220476, "pref_name": "BENZENESULFONAMIDE, N-(2-HYDROXYETHYL)-3-NITRO-", "inchikey": "JVJNXCUFDJYKJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O5S/c11-5-4-9-16(14,15)8-3-1-2-7(6-8)10(12)13/h1-3,6,9,11H,4-5H2", "smiles": "OCCNS(=O)(=O)c1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3448773, "pref_name": "N-(4-CHLOROPHENYL)-4-(2,6-DIFLUOROPHENYL)THIAZOL-2-AMINE", "inchikey": "HCIZHAPJEROEHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClF2N2S/c16-9-4-6-10(7-5-9)19-15-20-13(8-21-15)14-11(17)2-1-3-12(14)18/h1-8H,(H,19,20)", "smiles": "Fc1cccc(F)c1c2csc(Nc3ccc(Cl)cc3)n2"}, {"compound_id": 3247533, "pref_name": "N-HYDROXY-1-AMINOPYRENE", "inchikey": "LQWUGNODGKKHOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11NO/c18-17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-18H", "smiles": "c1cc2ccc3ccc(c4ccc(c1)c2c34)NO"}, {"compound_id": 3209631, "pref_name": "6-HYDROXYREBAMIPIDE", "inchikey": "IMRUHDNHNAKMPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN2O5/c20-12-3-1-10(2-4-12)18(25)22-16(19(26)27)7-11-8-17(24)21-15-6-5-13(23)9-14(11)15/h1-6,8-9,16,23H,7H2,(H,21,24)(H,22,25)(H,26,27)", "smiles": "c1cc(ccc1C(=O)NC(Cc1cc(nc2ccc(cc12)O)O)C(=O)O)Cl"}, {"compound_id": 2319175, "pref_name": "SPEBRUTINIB", "inchikey": "KXBDTLQSDKGAEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)", "smiles": "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1"}, {"compound_id": 3239189, "pref_name": "2-AMINO-5,6-DIMETHYL-1H-PYRIMIDIN-4-ONE", "inchikey": "APWRLAZEMYLHKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O/c1-3-4(2)8-6(7)9-5(3)10/h1-2H3,(H3,7,8,9,10)", "smiles": "Cc1c(C)c(=O)nc(N)[nH]1"}, {"compound_id": 3196250, "pref_name": "5-CHLORO-2-METHYL-3-(3-SULPHONATOPROPYL)BENZOXAZOLIUM", "inchikey": "FGLWJZIQGDRVHX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12ClNO4S/c1-8-13(5-2-6-18(14,15)16)10-7-9(12)3-4-11(10)17-8/h3-4,7H,2,5-6H2,1H3", "smiles": "O=S(=O)([O-])CCC[N+]=1C=2C=C(Cl)C=CC2OC1C"}, {"compound_id": 3237134, "pref_name": "TRIS(PENTAFLUOROPHENYL)PHOSPHINE", "inchikey": "FQLSDFNKTNBQLC-UHFFFAOYSA-N", "inchi": "InChI=1/C18F15P/c19-1-4(22)10(28)16(11(29)5(1)23)34(17-12(30)6(24)2(20)7(25)13(17)31)18-14(32)8(26)3(21)9(27)15(18)33", "smiles": "FC=1C(F)=C(F)C(=C(F)C1F)P(C=2C(F)=C(F)C(F)=C(F)C2F)C=3C(F)=C(F)C(F)=C(F)C3F"}, {"compound_id": 3241034, "pref_name": "TRISODIUM 5-[[4-CHLORO-6-[[4-(6-METHYL-7-SULPHONATOBENZOTHIAZOL-2-YL)PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(P-TOLYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "SHZOIXHRIIIBKW-UHFFFAOYSA-K", "inchi": "InChI=1/C34H25ClN8O10S4.3Na/c1-16-3-8-21(9-4-16)42-43-27-25(56(48,49)50)14-19-13-22(55(45,46)47)15-24(26(19)28(27)44)38-34-40-32(35)39-33(41-34)36-20-10-6-18(7-11-20)31-37-23-12-5-17(2)30(29(23)54-31)57(51,52)53;;;/h3-15,44H,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,36,38,39,40,41);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(C=C3)C)C(O)=C2C(=C1)NC=4N=C(Cl)N=C(N4)NC5=CC=C(C=C5)C6=NC=7C=CC(=C(C7S6)S(=O)(=O)[O-])C)S(=O)(=O)[O-]"}, {"compound_id": 3430820, "pref_name": "CYNAURICUOSIDE A", "inchikey": "PQKKKNBCAVRSLP-FCTLULCYSA-N", "inchi": "InChI=1S/C70H108O24/c1-38-49(35-84-32-46-26-53(81-9)50(39(2)87-46)36-86-34-48-28-55(83-11)64(41(4)89-48)94-65-63(76)62(75)61(74)56(31-71)92-65)52(80-8)27-47(88-38)33-85-37-51-40(3)90-60(29-54(51)82-10)91-45-20-21-66(6)44(25-45)19-22-69(78)57(66)30-58(93-59(73)18-17-43-15-13-12-14-16-43)67(7)68(77,42(5)72)23-24-70(67,69)79/h12-19,38-41,45-58,60-65,71,74-79H,20-37H2,1-11H3/b18-17+/t38-,39+,40+,41-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56-,57+,58+,60-,61-,62+,63-,64-,65+,66-,67+,68+,69-,70+/m0/s1", "smiles": "CO[C@H]1C[C@H](COC[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](OC(=O)\\C=C\\c6ccccc6)[C@]7(C)[C@@](O)(CC[C@]7(O)[C@]5(O)CC=C4C3)C(=O)C)O[C@@H](C)[C@H]1COC[C@H]8C[C@H](OC)[C@H](COC[C@H]9C[C@@H](OC)[C@@H](O[C@H]%10O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]%10O)[C@H](C)O9)[C@@H](C)O8"}, {"compound_id": 3259717, "pref_name": "OMEPRAZOLE SULFONE", "inchikey": "IXEQEYRTSRFZEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)", "smiles": "COc1ccc2nc([nH]c2c1)S(=O)(=O)Cc1ncc(C)c(OC)c1C"}, {"compound_id": 3217167, "pref_name": "1,1,1,3,3,5,5,5-OCTAFLUORO-2,2,4,4-TETRAKIS(TRIFLUOROMETHYL)PENTANE", "inchikey": "OBGZODCYKSYLOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F20/c10-3(11,1(4(12,13)14,5(15,16)17)6(18,19)20)2(7(21,22)23,8(24,25)26)9(27,28)29", "smiles": "FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3231981, "pref_name": "FLORDIPINE", "inchikey": "RSXGUJLKWYUPMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(=C(C1c3ccccc3C(F)(F)F)C(=O)OCC)C"}, {"compound_id": 3225900, "pref_name": "SULFILIMINE, S,S-BIS(1-METHYLETHYL)-N-[(4-METHYLPHENYL)SULFONYL]-", "inchikey": "LOROWSYNFCQEIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO2S2/c1-10(2)17(11(3)4)14-18(15,16)13-8-6-12(5)7-9-13/h6-11H,1-5H3", "smiles": "CC(C)S(=NS(=O)(=O)c1ccc(C)cc1)C(C)C"}, {"compound_id": 3198708, "pref_name": "8-BROMO-2,3,4-TRICHLORODIBENZOFURAN", "inchikey": "HSGAYFKTYSUSKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4BrCl3O/c13-5-1-2-9-6(3-5)7-4-8(14)10(15)11(16)12(7)17-9/h1-4H", "smiles": "Clc1cc2c3cc(Br)ccc3oc2c(Cl)c1Cl"}, {"compound_id": 3438791, "pref_name": "(S)-N-(4,5-DIMETHYLTHIAZOL-2-YL)-1-((S)-2-((S)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "YBVPXLYUVNYFKN-RDBSUJKOSA-N", "inchi": "InChI=1S/C18H27FN4O4S/c1-4-5-7-12(14(19)16(25)22-27)17(26)23-9-6-8-13(23)15(24)21-18-20-10(2)11(3)28-18/h12-14,27H,4-9H2,1-3H3,(H,22,25)(H,20,21,24)/t12-,13+,14+/m1/s1", "smiles": "CCCC[C@H]([C@H](F)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)Nc2nc(C)c(C)s2"}, {"compound_id": 3216052, "pref_name": "3-METHYLISOTHIAZOL-5-AMINE", "inchikey": "CQMHIXRPQGPCNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2S/c1-3-2-4(5)7-6-3/h2H,5H2,1H3", "smiles": "Cc1nsc(N)c1"}, {"compound_id": 3235123, "pref_name": "3-(TRIETHOXYSILYL)PROPYL METHACRYLATE", "inchikey": "URDOJQUSEUXVRP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O5Si/c1-6-16-19(17-7-2,18-8-3)11-9-10-15-13(14)12(4)5/h4,6-11H2,1-3,5H3", "smiles": "O=C(OCCC[Si](OCC)(OCC)OCC)C(=C)C"}, {"compound_id": 3428766, "pref_name": "2-(2-HYDROXY-2-(1H-1,2,4-TRIAZOL-5-YL)ETHYL)MALONIC ACID", "inchikey": "ZOIRLRGDSXUXTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O5/c11-4(5-8-2-9-10-5)1-3(6(12)13)7(14)15/h2-4,11H,1H2,(H,12,13)(H,14,15)(H,8,9,10)", "smiles": "OC(CC(C(=O)O)C(=O)O)c1nc[nH]n1"}, {"compound_id": 3235356, "pref_name": "2,2',3,4,4'-PENTACHLOROBIPHENYL", "inchikey": "LACXVZHAJMVESG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-6-1-2-7(10(15)5-6)8-3-4-9(14)12(17)11(8)16/h1-5H", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1"}, {"compound_id": 3246482, "pref_name": "2-BROMO-6-(MESYL)-4-NITROANILINE", "inchikey": "RVMXXBKHMJQXLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrN2O4S/c1-15(13,14)6-3-4(10(11)12)2-5(8)7(6)9/h2-3H,9H2,1H3", "smiles": "CS(=O)(=O)c1cc(cc(Br)c1N)[N+](=O)[O-]"}, {"compound_id": 3225844, "pref_name": "1-(2,4-DIHYDROXYPHENYL)UNDECANONE", "inchikey": "ZCDLYKFRHUMMOU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O3/c1-2-3-4-5-6-7-8-9-15(18)12-14-10-11-16(19)13-17(14)20/h10-11,13,19-20H,2-9,12H2,1H3", "smiles": "O=C(CC1=CC=C(O)C=C1O)CCCCCCCCC"}, {"compound_id": 3204195, "pref_name": "4-CHLORO-3,5-DINITROTOLUENE", "inchikey": "JMDVARRGYWIJGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,1H3", "smiles": "Cc1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3437394, "pref_name": "2-(3-(2,5-DIMETHOXYBENZYLIDENE)-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "XCPZTZIKYBUQAR-OQLLNIDSSA-N", "inchi": "InChI=1S/C21H21NO5/c1-13-5-4-6-17-20(13)22(12-19(23)24)11-15(21(17)25)9-14-10-16(26-2)7-8-18(14)27-3/h4-10H,11-12H2,1-3H3,(H,23,24)/b15-9+", "smiles": "COc1ccc(OC)c(\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O)c1"}, {"compound_id": 3210205, "pref_name": "(1,3-DIPHENYLBUTYL)-O-XYLENE", "inchikey": "BTNYARJZYPLRIO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-18-11-10-16-23(20(18)3)24(22-14-8-5-9-15-22)17-19(2)21-12-6-4-7-13-21/h4-16,19,24H,17H2,1-3H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=C(C2C)C)CC(C=3C=CC=CC3)C"}, {"compound_id": 3237638, "pref_name": "ISOPROPYL 4-OXOVALERATE", "inchikey": "MGJRGGIHFUREHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-6(2)11-8(10)5-4-7(3)9/h6H,4-5H2,1-3H3", "smiles": "CC(C)OC(=O)CCC(=O)C"}, {"compound_id": 2127788, "pref_name": "PF-06260414", "inchikey": "ZKAVFOXYJCREBQ-SNVBAGLBSA-N", "inchi": "InChI=1S/C14H14N4O2S/c1-10-8-17-21(19,20)18(9-10)12-2-3-13-11(6-12)4-5-16-14(13)7-15/h2-6,10,17H,8-9H2,1H3/t10-/m1/s1", "smiles": "C[C@@H]1CNS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1"}, {"compound_id": 3234980, "pref_name": "DIACETOLOL", "inchikey": "AWOGXJOBNAWQSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O4/c1-10(2)17-8-14(21)9-22-16-6-5-13(18-12(4)20)7-15(16)11(3)19/h5-7,10,14,17,21H,8-9H2,1-4H3,(H,18,20)", "smiles": "CC(C)NCC(COC1=C(C=C(C=C1)NC(=O)C)C(=O)C)O"}, {"compound_id": 3225556, "pref_name": "3', 5'-DIHYDRODIOL", "inchikey": "MRCKOKWQDZYFLT-IHHACARCSA-N", "inchi": "InChI=1S/C25H40O7/c1-6-25(4,5)24(30)32-20-9-13(2)23(29)18-12-19(27)14(3)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h12-17,19-20,22-23,26-27,29H,6-11H2,1-5H3/t13-,14-,15-,16-,17+,19?,20+,22-,23?/m1/s1", "smiles": "CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C(C2=CC([C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)O)[C@@H]12)O)O"}, {"compound_id": 3200506, "pref_name": "(PERFLUOROHEXYL)ETHYLENE", "inchikey": "FYQFWFHDPNXORA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3F13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H,1H2", "smiles": "C(C(C(C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)=C"}, {"compound_id": 3241500, "pref_name": "1-PHENYLPENTAN-3-ONE", "inchikey": "GLVAUXMKXKUEEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "smiles": "CCC(=O)CCc1ccccc1"}, {"compound_id": 3214715, "pref_name": "8-CHLORO-6-(O-FLUOROPHENYL)-1-METHYL-4H-IMIDAZO[1,5-A][1,4]BENZODIAZEPINE-3-CARBOXYLIC ACID", "inchikey": "WZNYKINYEPCGAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H13ClFN3O2/c1-10-23-18(19(25)26)16-9-22-17(12-4-2-3-5-14(12)21)13-8-11(20)6-7-15(13)24(10)16/h2-8H,9H2,1H3,(H,25,26)", "smiles": "O=C(O)C=1N=C(N2C=3C=CC(Cl)=CC3C(=NCC12)C=4C=CC=CC4F)C"}, {"compound_id": 3460285, "pref_name": "5-(2-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE", "inchikey": "ONAGXNNVAPQSIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4O2S/c1-25-16-4-2-15(3-5-16)24-10-8-23(9-11-24)12-13-26-17-6-7-18-19(14-17)22-20(27)21-18/h2-7,14H,8-13H2,1H3,(H2,21,22,27)", "smiles": "COc1ccc(cc1)N2CCN(CCOc3ccc4NC(=S)Nc4c3)CC2"}, {"compound_id": 3219262, "pref_name": "N-(6-AMINOHEXYL)-6-HYDROXYHEXANAMIDE", "inchikey": "PPTSELWQYYWEQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26N2O2/c13-9-5-1-2-6-10-14-12(16)8-4-3-7-11-15/h15H,1-11,13H2,(H,14,16)", "smiles": "NCCCCCCNC(=O)CCCCCO"}, {"compound_id": 3439160, "pref_name": "7-[4-(4-ACETYL-PIPERAZINE-1-YL)-6-PHENYLAMINO-[1,3,5]TRIAZIN-2-YLOXY]-4-METHYL-CHROMEN-2-ONE", "inchikey": "YAGRAFKCNWOCEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N6O4/c1-16-14-22(33)35-21-15-19(8-9-20(16)21)34-25-28-23(26-18-6-4-3-5-7-18)27-24(29-25)31-12-10-30(11-13-31)17(2)32/h3-9,14-15H,10-13H2,1-2H3,(H,26,27,28,29)", "smiles": "CC(=O)N1CCN(CC1)c2nc(Nc3ccccc3)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n2"}, {"compound_id": 3243857, "pref_name": "4-[2-[5-[4-(DIETHYLAMINO)PHENYL]-4,5-DIHYDRO-1-(2-PYRIDYL)-1H-PYRAZOL-3-YL]VINYL]-N,N-DIETHYLANILINE", "inchikey": "DHQRQJGKJDBZCM-SFQUDFHCSA-N", "inchi": "InChI=1/C30H37N5/c1-5-33(6-2)27-18-13-24(14-19-27)12-17-26-23-29(35(32-26)30-11-9-10-22-31-30)25-15-20-28(21-16-25)34(7-3)8-4/h9-22,29H,5-8,23H2,1-4H3", "smiles": "N=1C=CC=CC1N2N=C(C=CC3=CC=C(C=C3)N(CC)CC)CC2C4=CC=C(C=C4)N(CC)CC"}, {"compound_id": 3260266, "pref_name": "HEX-3(CIS)-ENYL ANISATE", "inchikey": "ZGOSWPQISOWVCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O3/c1-3-4-5-6-11-17-14(15)12-7-9-13(16-2)10-8-12/h4-5,7-10H,3,6,11H2,1-2H3", "smiles": "CCC=CCCOC(=O)C1=CC=C(C=C1)OC"}, {"compound_id": 3204387, "pref_name": "3-METHOXYACETANILIDE", "inchikey": "OIEFZHJNURGFFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-7(11)10-8-4-3-5-9(6-8)12-2/h3-6H,1-2H3,(H,10,11)", "smiles": "COc1cccc(NC(=O)C)c1"}, {"compound_id": 3208871, "pref_name": "N-(N-GLYCYLGLYCYL)-DL-VALINE", "inchikey": "OLPPXYMMIARYAL-QMMMGPOBSA-N", "inchi": "InChI=1/C9H17N3O4/c1-5(2)8(9(15)16)12-7(14)4-11-6(13)3-10/h5,8H,3-4,10H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)", "smiles": "O=C(O)C(NC(=O)CNC(=O)CN)C(C)C"}, {"compound_id": 3242925, "pref_name": "SPA-6DC", "inchikey": "ITNHKYWGMBIQRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O7S/c15-13(16)3-1-2-10(6-9-14(17)18)11-4-7-12(8-5-11)22(19,20)21/h4-5,7-8,10H,1-3,6,9H2,(H,15,16)(H,17,18)(H,19,20,21)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCC(=O)O)CCCC(=O)O"}, {"compound_id": 3212460, "pref_name": "DL-3-(METHYLTHIO)BUTANONE", "inchikey": "HFVLNCDRAMUMCC-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3", "smiles": "O=C(C)C(SC)C"}, {"compound_id": 3246028, "pref_name": "(E,E)-TETRADECA-9,11-DIENYL ACETATE", "inchikey": "RFEQLTBBKNKGGJ-YTXTXJHMSA-N", "inchi": "InChI=1/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-7H,3,8-15H2,1-2H3", "smiles": "CCC=CC=CCCCCCCCCOC(=O)C"}, {"compound_id": 3236653, "pref_name": "M 236303", "inchikey": "DHOSLALLSFSWAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N2O7S/c1-17(2)24(16-25,19-7-9-22(31-3)23(15-19)32-4)11-5-12-26-13-10-18-6-8-21(20(27)14-18)33-34(28,29)30/h6-9,14-15,17,26-27H,5,10-13H2,1-4H3,(H,28,29,30)", "smiles": "COc1ccc(cc1OC)C(CCCNCCc1ccc(OS(O)(=O)=O)c(O)c1)(C#N)C(C)C"}, {"compound_id": 3233679, "pref_name": "4-CYCLOHEXADECEN-1-ONE", "inchikey": "CFIXYAOLNMNXPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h8,10H,1-7,9,11-15H2/b10-8+", "smiles": "O=C1CCCCCCCCCCC/C=CCC1"}, {"compound_id": 3259071, "pref_name": "BARIUM CHROMATE", "inchikey": "QFFVPLLCYGOFPU-UHFFFAOYSA-N", "inchi": "InChI=1S/Ba.Cr.4O/q+2;;;;2*-1", "smiles": "[Ba++].[O-][Cr]([O-])(=O)=O"}, {"compound_id": 3226456, "pref_name": "TRAMADOL MET 12 -425", "inchikey": "FDZPQJYMSANEJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31NO8/c1-22(2)11-13-6-3-4-9-21(13,12-7-5-8-14(23)10-12)30-20-17(26)15(24)16(25)18(29-20)19(27)28/h5,7-8,10,13,15-18,20,23-26H,3-4,6,9,11H2,1-2H3,(H,27,28)", "smiles": "C1(C(CN(C)C)CCCC1)(OC3OC(C(O)=O)C(O)C(O)C3O)c2cc(O)ccc2"}, {"compound_id": 3206542, "pref_name": "N-[1-(2,6-DIMETHYLPHENOXY)PROPAN-2-YL]PROPANAMIDE", "inchikey": "KQTNKAWCVIBWHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-5-13(16)15-12(4)9-17-14-10(2)7-6-8-11(14)3/h6-8,12H,5,9H2,1-4H3,(H,15,16)", "smiles": "CCC(=O)NC(C)COc1c(C)cccc1C"}, {"compound_id": 3237334, "pref_name": "(E)-HEPT-3-ENOIC ACID", "inchikey": "BCYXFRMDZWKZSF-SNAWJCMRSA-N", "inchi": "InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h4-5H,2-3,6H2,1H3,(H,8,9)", "smiles": "O=C(O)CC=CCCC"}, {"compound_id": 3228430, "pref_name": "1-O-A-D-GLUCOPYRANOSYL-D-MANNITOL", "inchikey": "SERLAGPUMNYUCK-DCUALPFSSA-N", "inchi": "InChI=1/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3211550, "pref_name": "DIACETONE ALCOHOL", "inchikey": "SWXVUIWOUIDPGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3", "smiles": "CC(=O)CC(C)(C)O"}, {"compound_id": 3435254, "pref_name": "[[(5AS,8AS,9R)-8-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-5A,6,8A,9-TETRAHYDROISOBENZOFURO[6,5-F][1,3]BENZODIOXOL-5-YLIDENE]AMINO]METHANESULFONATE", "inchikey": "XDJBOQFVCQOEFS-ZTQFJCKZSA-N", "inchi": "InChI=1S/C28H24N2O12S/c1-36-22-7-14(8-23(37-2)27(22)38-3)24-17-10-20-21(41-13-40-20)11-18(17)26(19-12-39-28(31)25(19)24)29-42-43(34,35)16-6-4-5-15(9-16)30(32)33/h4-11,19,24-25H,12-13H2,1-3H3/b29-26-/t19-,24+,25+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)\\C(=N/OS(=O)(=O)c4cccc(c4)[N+](=O)[O-])\\c5cc6OCOc6cc25"}, {"compound_id": 3445661, "pref_name": "(4AS,6AS,6BR,8AS,10R,12AS,12BR,14BS)-10-(2-CARBOXYBENZYL)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID", "inchikey": "BDQAKTKBOAXNHH-TYLLEQMUSA-N", "inchi": "InChI=1S/C38H54O4/c1-33(2)18-20-38(32(41)42)21-19-36(6)27(28(38)23-33)12-13-30-35(5)16-14-25(22-24-10-8-9-11-26(24)31(39)40)34(3,4)29(35)15-17-37(30,36)7/h8-12,25,28-30H,13-23H2,1-7H3,(H,39,40)(H,41,42)/t25-,28+,29+,30-,35+,36-,37-,38+/m1/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](Cc6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3230986, "pref_name": "1-(3,3,5-TRIMETHYLCYCLOHEXYL)PROPAN-1-ONE", "inchikey": "AQNZBQGJMZUXQX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-5-11(13)10-6-9(2)7-12(3,4)8-10/h9-10H,5-8H2,1-4H3", "smiles": "O=C(CC)C1CC(C)CC(C)(C)C1"}, {"compound_id": 3253821, "pref_name": "3'-TRIFLUOROMETHYLACETANILIDE", "inchikey": "HNIPNANLYHXYDE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8F3NO/c1-6(14)13-8-4-2-3-7(5-8)9(10,11)12/h2-5H,1H3,(H,13,14)", "smiles": "O=C(NC1=CC=CC(=C1)C(F)(F)F)C"}, {"compound_id": 3455143, "pref_name": "N-(2,5-DICHLORO-4-(2-CHLORO-1,1,2-TRIFLUOROETHYLSULFINYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "AMMWUVYBCBVVCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl3F5N2O3S/c17-6-5-11(30(29)16(23,24)14(19)22)7(18)4-10(6)25-15(28)26-13(27)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,25,26,27,28)", "smiles": "[O-][S+](c1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl)C(F)(F)C(F)Cl"}, {"compound_id": 3220982, "pref_name": "DI-P-TOLYL SULPHIDE", "inchikey": "NRXWFTYEJYEOGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-10H,1-2H3", "smiles": "Cc1ccc(Sc2ccc(C)cc2)cc1"}, {"compound_id": 3440711, "pref_name": "5-(5-(BIPHENYL-4-YL)-3,4-DICHLOROTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "RQUOFZNUPHWESA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H15Cl3FN3S/c1-32-25(30-24(31-32)19-17(26)8-5-9-18(19)29)23-21(28)20(27)22(33-23)16-12-10-15(11-13-16)14-6-3-2-4-7-14/h2-13H,1H3", "smiles": "Cn1nc(nc1c2sc(c(Cl)c2Cl)c3ccc(cc3)c4ccccc4)c5c(F)cccc5Cl"}, {"compound_id": 3208058, "pref_name": "DISODIUM 2-[(7-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]BENZOATE", "inchikey": "JAASVAXWTKMZPV-UHFFFAOYSA-L", "inchi": "InChI=1/C17H13N3O6S.2Na/c18-10-6-5-9-7-14(27(24,25)26)15(16(21)12(9)8-10)20-19-13-4-2-1-3-11(13)17(22)23;;/h1-8,21H,18H2,(H,22,23)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C=1C=CC=CC1N=NC=2C(O)=C3C=C(N)C=CC3=CC2S(=O)(=O)[O-]"}, {"compound_id": 2126910, "pref_name": "HESPERIDIN", "inchikey": "QUQPHWDTPGMPEX-QJBIFVCTSA-N", "inchi": "InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1", "smiles": "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O"}, {"compound_id": 3222648, "pref_name": "COCAINE NITRATE", "inchikey": "WMKJGEFEFFCBPM-VZXSFKIWSA-N", "inchi": "InChI=1/C17H21NO4.HNO3/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;2-1(3)4/h3-7,12-15H,8-10H2,1-2H3;(H,2,3,4)", "smiles": "COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3.O[N+](=O)[O-]"}, {"compound_id": 3242803, "pref_name": "1,3-CYCLOPENTANEDIONE", "inchikey": "LOGSONSNCYTHPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2", "smiles": "O=C1CCC(=O)C1"}, {"compound_id": 3452582, "pref_name": "10-(1-ALLYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,7,7-TRIMETHYL-7,8-DIHYDROPYRANO[4,3-B]CHROMENE-1,9(6H,10H)-DIONE", "inchikey": "BSBWZDUBXJIRDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25NO5/c1-5-10-28-18-9-7-6-8-16(18)12-17(25(28)30)22-23-19(29)13-27(3,4)14-21(23)33-20-11-15(2)32-26(31)24(20)22/h5-9,11-12,22H,1,10,13-14H2,2-4H3", "smiles": "CC1=CC2=C(C(C3=Cc4ccccc4N(CC=C)C3=O)C5=C(CC(C)(C)CC5=O)O2)C(=O)O1"}, {"compound_id": 3453917, "pref_name": "METHYL 2-METHOXY-2-(3-(P-TOLYLOXYMETHYL)PHENYL)ACETATE", "inchikey": "KZFFLELJMKLGFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O4/c1-13-7-9-16(10-8-13)22-12-14-5-4-6-15(11-14)17(20-2)18(19)21-3/h4-11,17H,12H2,1-3H3", "smiles": "COC(C(=O)OC)c1cccc(COc2ccc(C)cc2)c1"}, {"compound_id": 3234055, "pref_name": "21-HYDROXYPREGNA-1,4,9(11),16-TETRAENE-3,20-DIONE 21-ACETATE", "inchikey": "UFEOMHFPJREVTP-PTRHGPIFSA-N", "inchi": "InChI=1S/C23H26O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7-10,12,17-18H,4-6,11,13H2,1-3H3/t17-,18-,22+,23-/m1/s1", "smiles": "CC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)C=CC4(C)C3=CCC12C"}, {"compound_id": 3209989, "pref_name": "DIBENZ[A,H]ANTHRACENE", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H", "smiles": "c1ccc2c(c1)ccc1cc3c(ccc4ccccc34)cc21"}, {"compound_id": 3428883, "pref_name": "6-(4-FLUORO-PHENYL)-5-(4-METHANESULFONYL-PHENYL)-THIAZOLO[3,2-B][1,2,4]TRIAZOLE ", "inchikey": "YUYGIQKCRIEWAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12FN3O2S2/c1-25(22,23)14-8-4-12(5-9-14)16-15(11-2-6-13(18)7-3-11)21-17(24-16)19-10-20-21/h2-10H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2sc3ncnn3c2c4ccc(F)cc4"}, {"compound_id": 3437935, "pref_name": "1-BENZOYL-3-(2,5-DICHLOROPHENYL)THIOUREA ", "inchikey": "DEWHSBUUMWHCGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2N2OS/c15-10-6-7-11(16)12(8-10)17-14(20)18-13(19)9-4-2-1-3-5-9/h1-8H,(H2,17,18,19,20)", "smiles": "Clc1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2)c1"}, {"compound_id": 3244961, "pref_name": "15-HYDROXYPENTADECANOIC ACID", "inchikey": "BZUNJUAMQZRJIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)", "smiles": "OCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3429230, "pref_name": "2,3-DIMETHOXY-12-(2-PIPERAZIN-1-YL-ETHYL)-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE", "inchikey": "OOEHOPSGXVHFSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N4O5/c1-31-20-9-15-16(10-21(20)32-2)25(30)29(8-7-28-5-3-26-4-6-28)24-17-11-22-23(34-14-33-22)12-19(17)27-13-18(15)24/h9-13,26H,3-8,14H2,1-2H3", "smiles": "COc1cc2C(=O)N(CCN3CCNCC3)c4c(cnc5cc6OCOc6cc45)c2cc1OC"}, {"compound_id": 3444799, "pref_name": "2-PROPYL-3-(4-FLUOROPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "OAKAVFFBHQEUBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15FN2O/c1-2-5-16-19-15-7-4-3-6-14(15)17(21)20(16)13-10-8-12(18)9-11-13/h3-4,6-11H,2,5H2,1H3", "smiles": "CCCC1=Nc2ccccc2C(=O)N1c3ccc(F)cc3"}, {"compound_id": 3453166, "pref_name": "N-(4-CHLOROBENZYLIDENE)-3-(5-(4-CHLOROPHENYL)-1,2,4-OXADIAZOL-3-YL)-3,4-DIHYDRO-2H-CHROMEN-2-AMINE", "inchikey": "QUADMZISTJBDIP-MZJWZYIUSA-N", "inchi": "InChI=1S/C24H17Cl2N3O2/c25-18-9-5-15(6-10-18)14-27-24-20(13-17-3-1-2-4-21(17)30-24)22-28-23(31-29-22)16-7-11-19(26)12-8-16/h1-12,14,20,24H,13H2/b27-14+", "smiles": "Clc1ccc(\\C=N\\C2Oc3ccccc3CC2c4noc(n4)c5ccc(Cl)cc5)cc1"}, {"compound_id": 3452365, "pref_name": "4-(3-BROMOBENZYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "CJCPLSYDHIGVNY-GRSHGNNSSA-N", "inchi": "InChI=1S/C17H10BrNO2/c18-12-5-3-4-11(8-12)10-19-15-9-16(20)17(21)14-7-2-1-6-13(14)15/h1-10H/b19-10-", "smiles": "Brc1cccc(\\C=N/C2=CC(=O)C(=O)c3ccccc23)c1"}, {"compound_id": 3250470, "pref_name": "BENZENAMINE, 4,4'-[(2-CHLOROPHENYL)METHYLENE]BIS[N-ETHYL-2-METHYL-", "inchikey": "PQXNGDLMOOLIHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29ClN2/c1-5-27-23-13-11-19(15-17(23)3)25(21-9-7-8-10-22(21)26)20-12-14-24(28-6-2)18(4)16-20/h7-16,25,27-28H,5-6H2,1-4H3", "smiles": "CCNc1ccc(cc1C)C(c1ccc(NCC)c(C)c1)c1c(Cl)cccc1"}, {"compound_id": 3230200, "pref_name": "[R-(R*,R*)]-3,3'-DITHIOBIS[2-AMINO-N-2-NAPHTHYLPROPIONAMIDE]", "inchikey": "REEVAJUPLLWYBH-UHFFFAOYSA-N", "inchi": "InChI=1/C26H26N4O2S2/c27-23(25(31)29-21-11-9-17-5-1-3-7-19(17)13-21)15-33-34-16-24(28)26(32)30-22-12-10-18-6-2-4-8-20(18)14-22/h1-14,23-24H,15-16,27-28H2,(H,29,31)(H,30,32)", "smiles": "O=C(NC=1C=CC=2C=CC=CC2C1)C(N)CSSCC(N)C(=O)NC=3C=CC=4C=CC=CC4C3"}, {"compound_id": 3213625, "pref_name": "HEPTADECANE", "inchikey": "NDJKXXJCMXVBJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCC"}, {"compound_id": 3201164, "pref_name": "DIPOTASSIUM P,P'-SULPHONYLBIS(PHENOLATE)", "inchikey": "WVROGQAIKKWETI-UHFFFAOYSA-L", "inchi": "InChI=1S/C12H10O4S.2K/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;;/h1-8,13-14H;;/q;2*+1/p-2", "smiles": "[K+].[K+].[O-]C1=CC=C(C=C1)S(=O)(=O)C1=CC=C([O-])C=C1"}, {"compound_id": 3439440, "pref_name": "N-[5-(2-DIETHYLAMINOETHOXY)NAPHTHALEN-1-YL]ISOBUTYRAMIDE", "inchikey": "BOYLIYHQFRYURN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O2/c1-5-22(6-2)13-14-24-19-12-8-9-16-17(19)10-7-11-18(16)21-20(23)15(3)4/h7-12,15H,5-6,13-14H2,1-4H3,(H,21,23)", "smiles": "CCN(CC)CCOc1cccc2c(NC(=O)C(C)C)cccc12"}, {"compound_id": 3253158, "pref_name": "1-(5,5-DIMETHYL-1-CYCLOHEXEN-1-YL)-3-METHYLPENT-4-EN-1-ONE", "inchikey": "UUQUGOSCTSPPIO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-5-11(2)9-13(15)12-7-6-8-14(3,4)10-12/h5,7,11H,1,6,8-10H2,2-4H3", "smiles": "O=C(C1=CCCC(C)(C)C1)CC(C=C)C"}, {"compound_id": 3252726, "pref_name": "N-(2,6-DICHLOROPHENYL)-4,5-DIHYDRO-1-(TETRAHYDRO-2H-PYRAN-2-YL)-1H-IMIDAZOL-2-AMINE", "inchikey": "OVDYQESYGJDCSB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17Cl2N3O/c15-10-4-3-5-11(16)13(10)18-14-17-7-8-19(14)12-6-1-2-9-20-12/h3-5,12H,1-2,6-9H2,(H,17,18)", "smiles": "ClC1=CC=CC(Cl)=C1NC2=NCCN2C3OCCCC3"}, {"compound_id": 3252372, "pref_name": "2,4-D-ISOBUTYL", "inchikey": "GPSGZZSRFJXXBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14Cl2O3/c1-8(2)6-17-12(15)7-16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7H2,1-2H3", "smiles": "CC(C)COC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3229597, "pref_name": "GERMANIUM SULFIDE (GES2)", "inchikey": "YIZVROFXIVWAAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/GeS2/c2-1-3", "smiles": "S=[Ge]=S"}, {"compound_id": 3260522, "pref_name": "BENZOTHIAZOLE, 2,5-DIMETHYL-", "inchikey": "XHANCLXYCNTZMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3", "smiles": "Cc1nc2c(s1)ccc(C)c2"}, {"compound_id": 3431628, "pref_name": "(-)-BORNEOL", "inchikey": "DTGKSKDOIYIVQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3", "smiles": "CC1(C)C2CCC1(C)C(O)C2"}, {"compound_id": 3241221, "pref_name": "DIOCTADECYL PHOSPHONATE", "inchikey": "LUJKYTUFQMQIBA-UHFFFAOYSA-N", "inchi": "InChI=1/C36H75O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40(37)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-36H2,1-2H3", "smiles": "O=P(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3220577, "pref_name": "3-THIAZOLIDINEPROPIONIC ACID, 4-OXO-2-THIOXO-", "inchikey": "SWAHCTPCIUXXTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO3S2/c8-4-3-12-6(11)7(4)2-1-5(9)10/h1-3H2,(H,9,10)", "smiles": "OC(=O)CCN1C(=O)CSC1=S"}, {"compound_id": 3244568, "pref_name": "BENZENAMINE, 4,4'-METHYLENEBIS[N-(1-METHYLPENTYLIDENE)-", "inchikey": "JDKFIBYYGNZCBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2/c1-5-7-9-20(3)26-24-15-11-22(12-16-24)19-23-13-17-25(18-14-23)27-21(4)10-8-6-2/h11-18H,5-10,19H2,1-4H3/b26-20-,27-21+", "smiles": "CCCCC(=Nc1ccc(Cc2ccc(cc2)N=C(C)CCCC)cc1)C"}, {"compound_id": 3241975, "pref_name": "PREVENTOL D2", "inchikey": "JCTHGPXQXLMSDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O2/c1-3-7-14(8-4-1)11-16-13-17-12-15-9-5-2-6-10-15/h1-10H,11-13H2", "smiles": "C(OCC1=CC=CC=C1)OCC1=CC=CC=C1"}, {"compound_id": 3252804, "pref_name": "SORBITAN, TRIOCTANOATE", "inchikey": "YPSQXMOPHRARAQ-LPKQAODOSA-N", "inchi": "InChI=1S/C30H54O8/c1-4-7-10-13-16-19-26(32)36-24(22-31)29-30(38-28(34)21-18-15-12-9-6-3)25(23-35-29)37-27(33)20-17-14-11-8-5-2/h24-25,29-31H,4-23H2,1-3H3/t24-,25+,29-,30-/m1/s1", "smiles": "CCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](OC(=O)CCCCCCC)[C@H]1OC(=O)CCCCCCC"}, {"compound_id": 3221014, "pref_name": "ISOTRIDECANOIC ACID", "inchikey": "SIOLDWZBFABPJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)", "smiles": "CC(C)CCCCCCCCCC(=O)O"}, {"compound_id": 3213958, "pref_name": "PENTACARBONYLIRON", "inchikey": "FYOFOKCECDGJBF-UHFFFAOYSA-N", "inchi": "InChI=1/5CO.Fe/c5*1-2;/q;;;;;+2", "smiles": "[Fe].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]"}, {"compound_id": 3208341, "pref_name": "1-METHYL-N,N',N''-TRIS(1-METHYLPROPYL)SILANETRIAMINE", "inchikey": "OGVVDLMGEQARAV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H33N3Si/c1-8-11(4)14-17(7,15-12(5)9-2)16-13(6)10-3/h11-16H,8-10H2,1-7H3", "smiles": "N(C(C)CC)[Si](NC(C)CC)(NC(C)CC)C"}, {"compound_id": 3192920, "pref_name": "GUAIACOL NICOTINATE", "inchikey": "KVPUDAXRVGUATI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c1-16-11-6-2-3-7-12(11)17-13(15)10-5-4-8-14-9-10/h2-9H,1H3", "smiles": "COc1ccccc1OC(=O)c1cnccc1"}, {"compound_id": 3194377, "pref_name": "PHENYL 5,6,7,8-TETRAHYDRO-1-HYDROXY-2-NAPHTHOATE", "inchikey": "ILYUJAPQYVAEIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O3/c18-16-14-9-5-4-6-12(14)10-11-15(16)17(19)20-13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2", "smiles": "Oc1c(ccc2c1CCCC2)C(=O)Oc1ccccc1"}, {"compound_id": 3195506, "pref_name": "PROPANEDIOIC ACID, HEPTYL-, DIMETHYL ESTER", "inchikey": "UPVFLKZRQSPLQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-4-5-6-7-8-9-10(11(13)15-2)12(14)16-3/h10H,4-9H2,1-3H3", "smiles": "CCCCCCCC(C(=O)OC)C(=O)OC"}, {"compound_id": 3226198, "pref_name": "3-METHOXYACETOPHENONE", "inchikey": "BAYUSCHCCGXLAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3", "smiles": "COc1cccc(c1)C(=O)C"}, {"compound_id": 3221430, "pref_name": "3-CHLORO-2-METHOXYPROPENE", "inchikey": "YHGBBOXHHMFPBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO/c1-4(3-5)6-2/h1,3H2,2H3", "smiles": "COC(=C)CCl"}, {"compound_id": 3431451, "pref_name": "ETHYL 2-(6-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-7-FLUORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)BUTANOATE", "inchikey": "SPIQHPCAUPKLPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN2O6/c1-3-15(22(29)30-4-2)24-17-10-16(14(23)9-18(17)31-11-19(24)26)25-20(27)12-7-5-6-8-13(12)21(25)28/h9-10,15H,3-8,11H2,1-2H3", "smiles": "CCOC(=O)C(CC)N1C(=O)COc2cc(F)c(cc12)N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3229253, "pref_name": "ETHOXYDIISOBUTYLALUMINIUM", "inchikey": "XGAIERUWZADBAO-UHFFFAOYSA-N", "inchi": "InChI=1/2C4H9.C2H5O.Al/c2*1-4(2)3;1-2-3;/h2*4H,1H2,2-3H3;2H2,1H3;/q;;-1;+1/rC10H23AlO/c1-6-12-11(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3", "smiles": "CCO[Al](CC(C)C)CC(C)C"}, {"compound_id": 3222214, "pref_name": "2(3H)-BENZOTHIAZOLONE, HYDRAZONE", "inchikey": "JYSUYJCLUODSLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3S/c8-10-7-9-5-3-1-2-4-6(5)11-7/h1-4H,8H2,(H,9,10)", "smiles": "NNc1nc2c(s1)cccc2"}, {"compound_id": 3245768, "pref_name": "N-[N-[(PHENYLMETHOXY)CARBONYL]-L-ISOLEUCYL]-L-ALANINE", "inchikey": "ODCYXWIILYCUCZ-WGIUUAEBSA-N", "inchi": "InChI=1/C17H24N2O5/c1-4-11(2)14(15(20)18-12(3)16(21)22)19-17(23)24-10-13-8-6-5-7-9-13/h5-9,11-12,14H,4,10H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)O)C)C(C)CC"}, {"compound_id": 3257239, "pref_name": "1H,3H-NAPHTHO(1,8-CD)PYRAN-1,3-DIONE", "inchikey": "GRSMWKLPSNHDHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6H", "smiles": "O=C1OC(=O)c2cccc3cccc1c23"}, {"compound_id": 3447554, "pref_name": "2-(2-CHLOROACETAMIDO)-N-(4-CHLOROPHENYL)-3-(FURAN-2-YL)PROPANAMIDE", "inchikey": "KCCDUGWPRVOETC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl2N2O3/c16-9-14(20)19-13(8-12-2-1-7-22-12)15(21)18-11-5-3-10(17)4-6-11/h1-7,13H,8-9H2,(H,18,21)(H,19,20)", "smiles": "ClCC(=O)NC(Cc1occc1)C(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3195294, "pref_name": "O-BENZYL-L-TYROSINE TOLUENE-P-SULPHONATE", "inchikey": "PJGVHBLZZQDFFM-RSAXXLAASA-N", "inchi": "InChI=1S/C16H17NO3/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13/h1-9,15,18H,10-11,17H2/t15-/m0/s1", "smiles": "Cc1ccc(cc1)S(=O)(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1"}, {"compound_id": 3459488, "pref_name": "2-(5-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)THIAZOL-4(5H)-ONE", "inchikey": "NXLXKAWLUJUKJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN4OS/c1-13-7-8-17-15(9-13)10-16(21(23)24-17)19-11-18(14-5-3-2-4-6-14)26-27(19)22-25-20(28)12-29-22/h2-10,19H,11-12H2,1H3", "smiles": "Cc1ccc2nc(Cl)c(cc2c1)C3CC(=NN3C4=NC(=O)CS4)c5ccccc5"}, {"compound_id": 3219814, "pref_name": "(2S,3S,4S,5R)-6-[3-(1,5-DIMETHYL-2,4,6-TRIOXO-1,3-DIAZINAN-5-YL)CYCLOHEX-2-EN-1-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "KJVMQZNJQDWAMS-RXEJOWTBSA-N", "inchi": "InChI=1S/C18H24N2O10/c1-18(15(26)19-17(28)20(2)16(18)27)7-4-3-5-8(6-7)29-14-11(23)9(21)10(22)12(30-14)13(24)25/h6,8-12,14,21-23H,3-5H2,1-2H3,(H,24,25)(H,19,26,28)/t8?,9-,10-,11+,12-,14?,18?/m0/s1", "smiles": "CC1(C2=CC(CCC2)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C(=NC(=O)N(C)C1=O)O"}, {"compound_id": 3232843, "pref_name": "2',4'-DIHYDROXYBUTYROPHENONE", "inchikey": "IWADIQGGJLCBRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-2-3-9(12)8-5-4-7(11)6-10(8)13/h4-6,11,13H,2-3H2,1H3", "smiles": "CCCC(=O)c1c(O)cc(O)cc1"}, {"compound_id": 3442214, "pref_name": "(Z)-3'-BROMOAURONE", "inchikey": "USXZSYNCVBBWTB-ZROIWOOFSA-N", "inchi": "InChI=1S/C15H9BrO2/c16-11-5-3-4-10(8-11)9-14-15(17)12-6-1-2-7-13(12)18-14/h1-9H/b14-9-", "smiles": "Brc1cccc(\\C=C\\2/Oc3ccccc3C2=O)c1"}, {"compound_id": 3439457, "pref_name": "6,8-DIBROMO-2-(4-FLUOROPHENYL)-2,3-DIHYDROQUINOLIN-4(1H)-ONE", "inchikey": "VJJGTEPKHCFGRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Br2FNO/c16-9-5-11-14(20)7-13(19-15(11)12(17)6-9)8-1-3-10(18)4-2-8/h1-6,13,19H,7H2", "smiles": "Fc1ccc(cc1)C2CC(=O)c3cc(Br)cc(Br)c3N2"}, {"compound_id": 3249865, "pref_name": "1,2-DIHYDRO-5-METHYL-3H-PYRAZOL-3-ONE HYDRAZONE DIHYDROCHLORIDE", "inchikey": "OXSDGCIUEYBNHT-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8N4.2ClH/c1-3-2-4(6-5)8-7-3;;/h2H,5H2,1H3,(H2,6,7,8);2*1H", "smiles": "Cl.Cl.N(N)=C1C=C(NN1)C"}, {"compound_id": 3238961, "pref_name": "ZOTEPINE N-OXIDE", "inchikey": "IZIOJMRQCYPVQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNO2S/c1-20(2,21)9-10-22-16-11-13-5-3-4-6-17(13)23-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3", "smiles": "CN(=O)(C)CCOC1=Cc2ccccc2Sc2ccc(cc12)Cl"}, {"compound_id": 3432605, "pref_name": "ETHEPHON", "inchikey": "UDPGUMQDCGORJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)", "smiles": "OP(=O)(O)CCCl"}, {"compound_id": 3233846, "pref_name": "8-METHOXYCEDRANE", "inchikey": "HRGPYCVTDOECMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O/c1-11-6-7-12-14(2,3)13-10-16(11,12)9-8-15(13,4)17-5/h11-13H,6-10H2,1-5H3", "smiles": "COC1(C)CCC23CC1C(C)(C)C2CCC3C"}, {"compound_id": 3441573, "pref_name": "(E/Z)-13-(BUTOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "SJTDPEJIWFUXLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H35NO3/c1-2-3-17-23-20-18-13-10-8-6-4-5-7-9-11-15-19(21)22-16-12-14-18/h2-17H2,1H3", "smiles": "CCCCO\\N=C/1\\CCCCCCCCCCC(=O)OCCC1"}, {"compound_id": 3253373, "pref_name": "(2R)-2-[4-(3-METHYLTHIOPHEN-2-YL)PHENYL]PROPANOIC ACID", "inchikey": "DTOPKPBTCXKNFF-SNVBAGLBSA-N", "inchi": "InChI=1S/C14H14O2S/c1-9-7-8-17-13(9)12-5-3-11(4-6-12)10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16)/t10-/m1/s1", "smiles": "Cc1ccsc1c1ccc(cc1)[C@@H](C)C(=O)O"}, {"compound_id": 3239551, "pref_name": "OXAZOLE, 4,5-DIMETHYL-2-PROPYL-", "inchikey": "SDRFPOFMNGISHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3", "smiles": "CCCc1nc(C)c(C)o1"}, {"compound_id": 3451082, "pref_name": "4-(BENZYLOXY)-N-(3,4-DIMETHOXYBENZYL)BENZAMIDE", "inchikey": "KOPUJJNVTPJOKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23NO4/c1-26-21-13-8-18(14-22(21)27-2)15-24-23(25)19-9-11-20(12-10-19)28-16-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,24,25)", "smiles": "COc1ccc(CNC(=O)c2ccc(OCc3ccccc3)cc2)cc1OC"}, {"compound_id": 3226141, "pref_name": "(17\u00df)-17-METHYL-2'H-ANDROST-2-ENO[3,2-C]PYRAZOL-17-OL", "inchikey": "QBCSWYQAQBHPRM-UHFFFAOYSA-N", "inchi": "InChI=1/C21H32N2O/c1-19-10-6-14-9-13-22-23(14)18(19)5-4-15-16(19)7-11-20(2)17(15)8-12-21(20,3)24/h6,9,13,15-18,22,24H,4-5,7-8,10-12H2,1-3H3", "smiles": "OC1(C)CCC2C3CCC4N5NC=CC5=CCC4(C)C3CCC21C"}, {"compound_id": 3225997, "pref_name": "3-BUTEN-2-ONE, 4-(3,5,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)-", "inchikey": "DGFJDZRKSVHFAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-9-7-10(2)12(4)13(8-9)6-5-11(3)14/h5-7,10,12-13H,8H2,1-4H3", "smiles": "CC1C=C(C)CC(C=CC(C)=O)C1C"}, {"compound_id": 3440816, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-5-(3-METHYL-5-(3-(TRIFLUOROMETHOXY)PHENYL)THIOPHEN-2-YL)-1H-1,2,4-TRIAZOLE", "inchikey": "QUUXIKHVFNRCAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14ClF4N3OS/c1-11-9-16(12-5-3-6-13(10-12)30-21(24,25)26)31-18(11)20-27-19(28-29(20)2)17-14(22)7-4-8-15(17)23/h3-10H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4cccc(OC(F)(F)F)c4"}, {"compound_id": 3437385, "pref_name": "2-(3-(4-FLUOROBENZYLIDENE)-6-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "UQQFQAUPFLCNBN-NTEUORMPSA-N", "inchi": "InChI=1S/C19H16FNO3/c1-12-2-7-17-16(8-12)19(24)14(10-21(17)11-18(22)23)9-13-3-5-15(20)6-4-13/h2-9H,10-11H2,1H3,(H,22,23)/b14-9+", "smiles": "Cc1ccc2N(CC(=O)O)C\\C(=C/c3ccc(F)cc3)\\C(=O)c2c1"}, {"compound_id": 3428711, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-11-NITRO-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "QKANXVQSRQMWOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O4/c1-21(2)9-10-22-19(24)14-7-3-5-12-11-13-6-4-8-15(23(26)27)17(13)18(16(12)14)20(22)25/h3-8,11H,9-10H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4cccc(c4c(C1=O)c23)[N+](=O)[O-]"}, {"compound_id": 3243266, "pref_name": "MCPA-ISOBUTYL", "inchikey": "VETMCNQKJNFMHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClO3/c1-9(2)7-17-13(15)8-16-12-5-4-11(14)6-10(12)3/h4-6,9H,7-8H2,1-3H3", "smiles": "CC(C)COC(=O)COc1ccc(Cl)cc1C"}, {"compound_id": 3253460, "pref_name": "5-(3,4-DICHLOROPHENYL)-3H-1,2-DITHIOLE-3-THIONE", "inchikey": "KHWNRPHUPFMHFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4Cl2S3/c10-6-2-1-5(3-7(6)11)8-4-9(12)14-13-8/h1-4H", "smiles": "ClC1=C(Cl)C=C(C=C1)C1=CC(=S)SS1"}, {"compound_id": 3451471, "pref_name": "4-(5-(1-HYDROXY-3,3,5-TRIMETHYLCYCLOHEXYL)-4H-1,2,4-TRIAZOL-3-YL)PHENOL", "inchikey": "YOJXZVLIHRVDIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O2/c1-11-8-16(2,3)10-17(22,9-11)15-18-14(19-20-15)12-4-6-13(21)7-5-12/h4-7,11,21-22H,8-10H2,1-3H3,(H,18,19,20)", "smiles": "CC1CC(C)(C)CC(O)(C1)c2nnc([nH]2)c3ccc(O)cc3"}, {"compound_id": 3249874, "pref_name": "BUTANE, 1,1-DIETHOXY-", "inchikey": "UVHXZFGCCJLFMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-4-7-8(9-5-2)10-6-3/h8H,4-7H2,1-3H3", "smiles": "CCCC(OCC)OCC"}, {"compound_id": 3235896, "pref_name": "(1A,3A,8A)-9-OXABICYCLO[6.1.0]NONAN-3-OL", "inchikey": "FHRVMGIEUUPKQO-PRJMDXOYSA-N", "inchi": "InChI=1/C8H14O2/c9-6-3-1-2-4-7-8(5-6)10-7/h6-9H,1-5H2", "smiles": "OC1CCCCC2OC2C1"}, {"compound_id": 3244888, "pref_name": "2,3-DIHYDROXY-2-PHENYLPROPIOPHENONE", "inchikey": "AOGNACZDZNOTSN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O3/c16-11-15(18,13-9-5-2-6-10-13)14(17)12-7-3-1-4-8-12/h1-10,16,18H,11H2", "smiles": "O=C(C=1C=CC=CC1)C(O)(C=2C=CC=CC2)CO"}, {"compound_id": 3199980, "pref_name": "POTASSIUM 3-SULPHOPROPYL METHACRYLATE", "inchikey": "PNOXUQIZPBURMT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O5S.K/c1-6(2)7(8)12-4-3-5-13(9,10)11;/h1,3-5H2,2H3,(H,9,10,11);/q;+1", "smiles": "[K+].O=C(OCCCS(=O)(=O)O)C(=C)C"}, {"compound_id": 3239443, "pref_name": "1,4-BENZENEDIAMINE, N,N'-BIS(2-METHYLPHENYL)-", "inchikey": "MDZBMZIJIUEQJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2/c1-15-7-3-5-9-19(15)21-17-11-13-18(14-12-17)22-20-10-6-4-8-16(20)2/h3-14,21-22H,1-2H3", "smiles": "Cc1ccccc1Nc1ccc(Nc2c(C)cccc2)cc1"}, {"compound_id": 3215812, "pref_name": "C.I. DISPERSE RED 60", "inchikey": "MHXFWEJMQVIWDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO4/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2", "smiles": "Nc1c(Oc2ccccc2)cc(O)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 2129146, "pref_name": "ENTINOSTAT", "inchikey": "INVTYAOGFAGBOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)", "smiles": "Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1"}, {"compound_id": 3245807, "pref_name": "2-FURANCARBOXALDEHYDE, 5-METHYL-", "inchikey": "OUDFNZMQXZILJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3", "smiles": "Cc1oc(C=O)cc1"}, {"compound_id": 3242901, "pref_name": "SULFO (2S)-2-(6-HYDROXYNAPHTHALEN-2-YL)PROPANOATE", "inchikey": "PWQKGXQZPPKRFB-QMMMGPOBSA-N", "inchi": "InChI=1S/C13H12O6S/c1-8(13(15)19-20(16,17)18)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,16,17,18)/t8-/m0/s1", "smiles": "C[C@@H](c1ccc2cc(ccc2c1)O)C(=O)OS(=O)(=O)O"}, {"compound_id": 3221702, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXATETRACONTAN-1-OL", "inchikey": "YAMTWWUZRPSEMV-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3460374, "pref_name": "1-CYCLOPROPYL-6-FLUORO-4-OXO-7-(4-PYRROLIDIN-1-YLMETHYL-[1,2,3]TRIAZOL-1-YL)-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLICACID", "inchikey": "CVMIQHBEWOFHMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20FN5O3/c21-16-7-14-17(25(13-3-4-13)11-15(19(14)27)20(28)29)8-18(16)26-10-12(22-23-26)9-24-5-1-2-6-24/h7-8,10-11,13H,1-6,9H2,(H,28,29)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(CN5CCCC5)nn4"}, {"compound_id": 3204596, "pref_name": "2-ANTHRACENESULFONIC ACID, 1-AMINO-4-((3-((4-CHLORO-6-((4-((2-(SULFOOXY)ETHYL)SULFONYL)PHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-2,4,6-TRIMETHYL-5-SULFOPHENYL)AMINO)-9,10-DIHYDRO-9,10-DIOXO-, POTASSIUM SODIUM SALT", "inchikey": "QROLPAZTPZXWHY-UHFFFAOYSA-K", "inchi": "InChI=1S/C34H30ClN7O14S4.K.2Na/c1-15-27(38-22-14-23(58(47,48)49)26(36)25-24(22)29(43)20-6-4-5-7-21(20)30(25)44)16(2)31(59(50,51)52)17(3)28(15)39-34-41-32(35)40-33(42-34)37-18-8-10-19(11-9-18)57(45,46)13-12-56-60(53,54)55;;;/h4-11,14,38H,12-13,36H2,1-3H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,37,39,40,41,42);;;/q;3*+1/p-3", "smiles": "[Na+].[K+].Cc1c(Nc2c3C(=O)c4ccccc4C(=O)c3c(N)c(c2)S(=O)(=O)O)c(C)c(c(C)c1Nc1nc(Nc2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)O)nc(Cl)n1)S(=O)(=O)O"}, {"compound_id": 2123749, "pref_name": "DORZOLAMIDE HYDROCHLORIDE", "inchikey": "OSRUSFPMRGDLAG-QMGYSKNISA-N", "inchi": "InChI=1S/C10H16N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8-;/m0./s1", "smiles": "CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl"}, {"compound_id": 3446647, "pref_name": "1-BUTYL-2,2-DICHLORO-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)CYCLOPROPANECARBOXAMIDE", "inchikey": "KRGXFYLABWOWOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12Cl2F3N3OS/c1-2-3-4-9(5-10(9,12)13)6(20)17-8-19-18-7(21-8)11(14,15)16/h2-5H2,1H3,(H,17,19,20)", "smiles": "CCCCC1(CC1(Cl)Cl)C(=O)Nc2nnc(s2)C(F)(F)F"}, {"compound_id": 3219677, "pref_name": "N-(2-METHOXYPHENYL)HYDROXYLAMINE, O-ACETYL", "inchikey": "BHCWTPPZVHKEHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c1-7(11)13-10-8-5-3-4-6-9(8)12-2/h3-6,10H,1-2H3", "smiles": "CC(=O)ONc1ccccc1OC"}, {"compound_id": 3230747, "pref_name": "ETHYL 3-P-TOLYLOXIRANE-2-CARBOXYLATE", "inchikey": "UMSHXRVBYUKRDF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O3/c1-3-14-12(13)11-10(15-11)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3", "smiles": "O=C(OCC)C1OC1C2=CC=C(C=C2)C"}, {"compound_id": 3229296, "pref_name": "2-[(S)-[4-(CYCLOPROPYLMETHOXY)PYRIDIN-2-YL]METHANESULFINYL]-5-FLUORO-1H-1,3-BENZODIAZOLE", "inchikey": "DIUOJMLXZJHNDR-DEOSSOPVSA-N", "inchi": "InChI=1S/C17H16FN3O2S/c18-12-3-4-15-16(7-12)21-17(20-15)24(22)10-13-8-14(5-6-19-13)23-9-11-1-2-11/h3-8,11H,1-2,9-10H2,(H,20,21)/t24-/m0/s1", "smiles": "C1CC1COc1ccnc(c1)C[S@](=O)c1nc2ccc(cc2[nH]1)F"}, {"compound_id": 3431149, "pref_name": "4-(3-(4-CHLOROPHENYL)THIOUREIDO)-N-(THIAZOL-2-YL)BENZENESULFONAMIDE ", "inchikey": "NGAYTPQETINQLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN4O2S3/c17-11-1-3-12(4-2-11)19-15(24)20-13-5-7-14(8-6-13)26(22,23)21-16-18-9-10-25-16/h1-10H,(H,18,21)(H2,19,20,24)", "smiles": "Clc1ccc(NC(=S)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)cc1"}, {"compound_id": 3249276, "pref_name": "2-(3,3-DIMETHYLBICYCLO[2.2.1]HEPT-2-YL)ETHANOL", "inchikey": "DUINBOMGEZFPDK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-11(2)9-4-3-8(7-9)10(11)5-6-12/h8-10,12H,3-7H2,1-2H3", "smiles": "OCCC1C2CCC(C2)C1(C)C"}, {"compound_id": 3208313, "pref_name": "3A,21-DIHYDROXY-5\u00df-PREGNANE-11,20-DIONE", "inchikey": "XWYBFXIUISNTQG-RHBMFIQRSA-N", "inchi": "InChI=1/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3", "smiles": "O=C(CO)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C"}, {"compound_id": 3210199, "pref_name": "PHENOL, 2-CYCLOHEXYL-4-METHYL-", "inchikey": "GTLMTHAWEBRMGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3", "smiles": "Cc1cc(C2CCCCC2)c(O)cc1"}, {"compound_id": 3440331, "pref_name": "(E)-METHYL 2-(2-((3-(1-ACETYL-5-P-TOLYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "OPUZGEKUQJOCAS-ZXVVBBHZSA-N", "inchi": "InChI=1S/C30H30N2O5/c1-20-12-14-22(15-13-20)29-17-28(31-32(29)21(2)33)23-9-7-10-25(16-23)37-18-24-8-5-6-11-26(24)27(19-35-3)30(34)36-4/h5-16,19,29H,17-18H2,1-4H3/b27-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C3=NN(C(C3)c4ccc(C)cc4)C(=O)C"}, {"compound_id": 3210024, "pref_name": "6-AMINO-2-IMINO-5-[(3,4,5-TRIMETHOXYPHENYL)METHYL]PYRIMIDIN-1(2H)-OL", "inchikey": "WDZLEQOJJCXUSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O4/c1-20-10-5-8(6-11(21-2)12(10)22-3)4-9-7-17-14(16)18(19)13(9)15/h5-7H,4,15H2,1-3H3,(H2,16,17)", "smiles": "COc1cc(Cc2cnc(N)[n+]([O-])c2N)cc(OC)c1OC"}, {"compound_id": 3449086, "pref_name": "E-3,6-EPIDIOXY-1-METHYL-4-ISOPROPENYLCYCLOHEXENE", "inchikey": "VYLLQEUSXSRTJV-UTLUCORTSA-N", "inchi": "InChI=1S/C10H14O2/c1-6(2)8-5-9-7(3)4-10(8)12-11-9/h4,8-10H,1,5H2,2-3H3/t8-,9+,10+/m1/s1", "smiles": "CC(=C)[C@H]1C[C@@H]2OO[C@H]1C=C2C"}, {"compound_id": 3219909, "pref_name": "HEXACHLOROPROPENE", "inchikey": "VFDYKPARTDCDCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl6/c4-1(2(5)6)3(7,8)9", "smiles": "ClC(=C(Cl)C(Cl)(Cl)Cl)Cl"}, {"compound_id": 3249359, "pref_name": "(TETRAHYDROPYRAN-2-YL)METHYL METHACRYLATE", "inchikey": "FOKLVOHHYNATHU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O3/c1-8(2)10(11)13-7-9-5-3-4-6-12-9/h9H,1,3-7H2,2H3", "smiles": "O=C(OCC1OCCCC1)C(=C)C"}, {"compound_id": 3203895, "pref_name": "BENZENAMINE, 3-IODO-4-METHYL- (9CI)", "inchikey": "RRUDMHNAMZFNEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8IN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3", "smiles": "Cc1c(I)cc(N)cc1"}, {"compound_id": 3443513, "pref_name": "4-METHYL-8-(MORPHOLINOSULFONYL)-2-O-TOLYL-1H-CYCLOPENTA[C]QUINOLINE-1,3(2H)-DIONE", "inchikey": "CXUUXQDGDPVDKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N2O5S/c1-14-5-3-4-6-17(14)22-23(27)20-15(2)25-19-8-7-16(13-18(19)21(20)24(22)28)32(29,30)26-9-11-31-12-10-26/h3-8,13,22H,9-12H2,1-2H3", "smiles": "Cc1ccccc1C2C(=O)c3c(C)nc4ccc(cc4c3C2=O)S(=O)(=O)N5CCOCC5"}, {"compound_id": 3435193, "pref_name": "N-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(METHYLSULFONAMIDOMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "LCNGKFSKJZHWNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl2N6O4S/c1-11-7-12(21)8-14(19(29)23-2)17(11)26-20(30)16-9-13(10-25-33(3,31)32)27-28(16)18-15(22)5-4-6-24-18/h4-9,25H,10H2,1-3H3,(H,23,29)(H,26,30)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(CNS(=O)(=O)C)nn2c3ncccc3Cl"}, {"compound_id": 3253099, "pref_name": "PENTABROMOBENZOIC ACID", "inchikey": "DWSGWKLIVYONLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HBr5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)", "smiles": "OC(=O)c1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3198299, "pref_name": "4-METHYLBENZYL CHLORIDE", "inchikey": "DMHZDOTYAVHSEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Cl/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3", "smiles": "Cc1ccc(CCl)cc1"}, {"compound_id": 3435149, "pref_name": "(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALENE-4-CARBOXYLIC ACID 4-METHOXY-BENZYL ESTER", "inchikey": "CAFQSSIRHIBQGW-KWTBFXGESA-N", "inchi": "InChI=1S/C30H29NO9/c1-33-18-7-5-16(6-8-18)13-37-30(32)27-21-14-40-31-28(21)20-12-23-22(38-15-39-23)11-19(20)26(27)17-9-24(34-2)29(36-4)25(10-17)35-3/h5-12,21,26-27H,13-15H2,1-4H3/t21-,26+,27-/m0/s1", "smiles": "COc1ccc(COC(=O)[C@H]2[C@@H]3CON=C3c4cc5OCOc5cc4[C@H]2c6cc(OC)c(OC)c(OC)c6)cc1"}, {"compound_id": 3431267, "pref_name": "2-(3-HYDROXY-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)ACETALDEHYDE ", "inchikey": "IPNLDANGCFDNDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)12(9)16/h1-4,6,16H,5H2", "smiles": "OC1=C(CC=O)C(=O)c2ccccc2C1=O"}, {"compound_id": 3207401, "pref_name": "PHOSPHINE, (1,1-DIMETHYLETHYL)-", "inchikey": "ZGNPLWZYVAFUNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11P/c1-4(2,3)5/h5H2,1-3H3", "smiles": "CC(C)(C)P"}, {"compound_id": 2324059, "pref_name": "VECABRUTINIB", "inchikey": "QLRRJMOBVVGXEJ-XHSDSOJGSA-N", "inchi": "InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1", "smiles": "NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O"}, {"compound_id": 3242391, "pref_name": "ETHYL 3-CHLORO-4-HYDROXY-5-METHOXYBENZOATE", "inchikey": "JSMDCMPQIMLIOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO4/c1-3-15-10(13)6-4-7(11)9(12)8(5-6)14-2/h4-5,12H,3H2,1-2H3", "smiles": "CCOC(=O)c1cc(Cl)c(O)c(OC)c1"}, {"compound_id": 3198536, "pref_name": "FURAN, 2,2'-[THIOBIS(METHYLENE)]BIS-", "inchikey": "UYLKDZXJEKFFHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2S/c1-3-9(11-5-1)7-13-8-10-4-2-6-12-10/h1-6H,7-8H2", "smiles": "C(SCc1ccco1)c1ccco1"}, {"compound_id": 3435128, "pref_name": "(S)-5-OXO-1-((2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE-2-CARBOXYLIC ACID", "inchikey": "WHMYPWSOKGMCLN-SFHVURJKSA-N", "inchi": "InChI=1S/C24H25NO7/c1-29-19-8-13-7-14(12-25-18(24(27)28)5-6-23(25)26)16-10-21(31-3)22(32-4)11-17(16)15(13)9-20(19)30-2/h7-11,18H,5-6,12H2,1-4H3,(H,27,28)/t18-/m0/s1", "smiles": "COc1cc2cc(CN3[C@@H](CCC3=O)C(=O)O)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3197851, "pref_name": "PERFLUIDONE", "inchikey": "WHTBVLXUSXVMEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F3NO4S2/c1-10-9-12(23(19,20)11-5-3-2-4-6-11)7-8-13(10)18-24(21,22)14(15,16)17/h2-9,18H,1H3", "smiles": "Cc1c(NS(=O)(=O)C(F)(F)F)ccc(c1)S(=O)(=O)c1ccccc1"}, {"compound_id": 2125541, "pref_name": "TRIPELENNAMINE HYDROCHLORIDE", "inchikey": "FSSICIQKZGUEAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3.ClH/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15;/h3-11H,12-14H2,1-2H3;1H", "smiles": "CN(C)CCN(Cc1ccccc1)c1ccccn1.Cl"}, {"compound_id": 3446746, "pref_name": "4,4'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(AZAN-1-YL-1-YLIDENE)BIS(METHAN-1-YL-1-YLIDENE)BIS(2-METHOXYPHENOL)", "inchikey": "GAZNSLYPSMMSST-GKTLAHRSSA-N", "inchi": "InChI=1S/C30H28N2O4/c1-35-29-17-23(9-15-27(29)33)19-31-25-11-5-21(6-12-25)3-4-22-7-13-26(14-8-22)32-20-24-10-16-28(34)30(18-24)36-2/h5-20,33-34H,3-4H2,1-2H3/b31-19+,32-20+", "smiles": "COc1cc(\\C=N\\c2ccc(CCc3ccc(cc3)\\N=C\\c4ccc(O)c(OC)c4)cc2)ccc1O"}, {"compound_id": 3241508, "pref_name": "6-AMINO-5-[(4-AMINOPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "SEBMYYJENAJZOW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14N4O4S/c17-10-2-4-11(5-3-10)19-20-16-13(18)6-1-9-7-12(25(22,23)24)8-14(21)15(9)16/h1-8,21H,17-18H2,(H,22,23,24)", "smiles": "O=S(=O)(O)C1=CC(O)=C2C(N=NC3=CC=C(N)C=C3)=C(N)C=CC2=C1"}, {"compound_id": 3441582, "pref_name": "(Z)-13-(ALLYLOXYIMINO)AZACYCLOHEXADECAN-2-ONE", "inchikey": "BDOQBOYIKZFMJF-JZJYNLBNSA-N", "inchi": "InChI=1S/C18H32N2O2/c1-2-16-22-20-17-12-9-7-5-3-4-6-8-10-14-18(21)19-15-11-13-17/h2H,1,3-16H2,(H,19,21)/b20-17-", "smiles": "C=CCO\\N=C/1\\CCCCCCCCCCC(=O)NCCC1"}, {"compound_id": 3457042, "pref_name": "6-CHLORO-1,1-DIOXO-2,3-DIHYDRO-1H-1LAMBDA*6*-IMIDAZO[2,1-B]THIAZOLE-5-CARBOXYLIC ACID(2,6-DICHLORO-PHENYL)-AMIDE", "inchikey": "GRMIWTLAEKVTRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl3N3O3S/c13-6-2-1-3-7(14)8(6)16-11(19)9-10(15)17-12-18(9)4-5-22(12,20)21/h1-3H,4-5H2,(H,16,19)", "smiles": "Clc1cccc(Cl)c1NC(=O)c2c(Cl)nc3n2CCS3(=O)=O"}, {"compound_id": 3236043, "pref_name": "CHOLESTA-5,7-DIENE-1A,3\u00df-DIYL DIACETATE", "inchikey": "ZJSVLATWWDIYJS-LNNOUWJJSA-N", "inchi": "InChI=1/C31H48O4/c1-19(2)9-8-10-20(3)26-13-14-27-25-12-11-23-17-24(34-21(4)32)18-29(35-22(5)33)31(23,7)28(25)15-16-30(26,27)6/h11-12,19-20,24,26-29H,8-10,13-18H2,1-7H3", "smiles": "O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C)CCCC(C)C)C2(C)C(OC(=O)C)C1)C"}, {"compound_id": 3222156, "pref_name": "N-(4-METHOXYPHENYL)-N-OCTYLFORMAMIDE", "inchikey": "OSWAHUZAQGHENF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2/c1-3-4-5-6-7-8-13-17(14-18)15-9-11-16(19-2)12-10-15/h9-12,14H,3-8,13H2,1-2H3", "smiles": "CCCCCCCCN(C=O)c1ccc(OC)cc1"}, {"compound_id": 3208367, "pref_name": "3-(4-BROMOPHENYL)-3-CHLOROMETHACRYLALDEHYDE", "inchikey": "PQJAQDUUQAVIGD-JXMROGBWSA-N", "inchi": "InChI=1/C10H8BrClO/c1-7(6-13)10(12)8-2-4-9(11)5-3-8/h2-6H,1H3", "smiles": "O=CC(=C(Cl)C1=CC=C(Br)C=C1)C"}, {"compound_id": 3239269, "pref_name": "2,2,3,3,3-PENTAFLUORO-1-METHOXYPROPANOL", "inchikey": "FHGKXFQZUUSHPB-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5F5O2/c1-11-2(10)3(5,6)4(7,8)9/h2,10H,1H3", "smiles": "FC(F)(F)C(F)(F)C(O)OC"}, {"compound_id": 3259451, "pref_name": "4-AMINO-1-METHYL-3-PROPYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "PZMXDLWWQHYXGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N4O/c1-3-4-5-6(9)7(8(10)13)12(2)11-5/h3-4,9H2,1-2H3,(H2,10,13)", "smiles": "CCCC1=NN(C(=C1N)C(=O)N)C"}, {"compound_id": 3225303, "pref_name": "4-CHLORO-2',4'-DIMETHOXYBUTYROPHENONE", "inchikey": "XWCCYSWTIUDHGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO3/c1-15-9-5-6-10(12(8-9)16-2)11(14)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3", "smiles": "COc1cc(OC)c(cc1)C(=O)CCCCl"}, {"compound_id": 3440947, "pref_name": "REL-EXO-(1R,5R,11S)-5,11-DIMETHYL-1,2,5,6-TETRAHYDRO-4H-1,5-METHANO-BENZO[E][1,3]DIAZOCIN-3-YLIDENE-CYANAMIDE", "inchikey": "PJUMQBWLHIGDER-MRCXROJRSA-N", "inchi": "InChI=1S/C14H16N4/c1-9-12-11-6-4-3-5-10(11)7-14(9,2)18-13(17-12)16-8-15/h3-6,9,12H,7H2,1-2H3,(H2,16,17,18)/t9-,12+,14+/m0/s1", "smiles": "C[C@H]1[C@H]2N\\C(=N\\C#N)\\N[C@]1(C)Cc3ccccc23"}, {"compound_id": 3261520, "pref_name": "4-HYDROXYSULFINPYRAZONE", "inchikey": "NZGXIFCGKSHTGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O4S/c26-19-13-11-18(12-14-19)25-23(28)21(15-16-30(29)20-9-5-2-6-10-20)22(27)24(25)17-7-3-1-4-8-17/h1-14,21,26H,15-16H2", "smiles": "c1ccc(cc1)N1C(=O)C(CCS(=O)c2ccccc2)C(=O)N1c1ccc(cc1)O"}, {"compound_id": 3238984, "pref_name": "DICHLORMETHAZANONE", "inchikey": "FTBWWORDOHNJDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11Cl2NO3S/c1-14-10(15)4-5-18(16,17)11(14)7-2-3-8(12)9(13)6-7/h2-3,6,11H,4-5H2,1H3", "smiles": "CN1C(c2ccc(Cl)c(Cl)c2)[S](=O)(=O)CCC1=O"}, {"compound_id": 3241116, "pref_name": "BENZENESULFONAMIDE, 4-[3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]-", "inchikey": "VZTHUHAJEZPWNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClN3O2S/c16-12-3-1-11(2-4-12)15-9-10-19(18-15)13-5-7-14(8-6-13)22(17,20)21/h1-8H,9-10H2,(H2,17,20,21)", "smiles": "NS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1"}, {"compound_id": 3207473, "pref_name": "BROMOCHLOROACETONITRILE", "inchikey": "BMWPPNAUMLRKML-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HBrClN/c3-2(4)1-5/h2H", "smiles": "ClC(Br)C#N"}, {"compound_id": 3434417, "pref_name": "CARABRYL 3-CHLOROBENZOATE", "inchikey": "NQVBNYPADSPSQL-VPTZSQRWSA-N", "inchi": "InChI=1S/C22H25ClO4/c1-12(26-21(25)14-5-4-6-15(23)9-14)7-8-17-18-10-16-13(2)20(24)27-19(16)11-22(17,18)3/h4-6,9,12,16-19H,2,7-8,10-11H2,1,3H3/t12?,16-,17?,18+,19-,22-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4cccc(Cl)c4"}, {"compound_id": 3197432, "pref_name": "BIS(CYCLOPENT-2-ENYL) ETHER", "inchikey": "JHXDCKWLPYBHJY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-2-6-9(5-1)11-10-7-3-4-8-10/h1,3,5,7,9-10H,2,4,6,8H2", "smiles": "O(C1C=CCC1)C2C=CCC2"}, {"compound_id": 2126195, "pref_name": "CELGOSIVIR HYDROCHLORIDE", "inchikey": "KXNZMBFOWDNCRU-QVMZSJACSA-N", "inchi": "InChI=1S/C12H21NO5.ClH/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16;/h7-8,10-12,14,16-17H,2-6H2,1H3;1H/t7-,8-,10+,11+,12+;/m0./s1", "smiles": "CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O.Cl"}, {"compound_id": 3200374, "pref_name": "2-PHENOXYETHYL N-(4-((3,5-DINITRO-2-THIENYL)AZO)-3-METHYLPHENYL)-N-ETHYL-BETA-ALANINATE", "inchikey": "FQGKQTRMFPRMQB-OCEACIFDSA-N", "inchi": "InChI=1S/C24H25N5O7S/c1-3-27(12-11-23(30)36-14-13-35-19-7-5-4-6-8-19)18-9-10-20(17(2)15-18)25-26-24-21(28(31)32)16-22(37-24)29(33)34/h4-10,15-16H,3,11-14H2,1-2H3/b26-25+", "smiles": "CCN(CCC(=O)OCCOC1=CC=CC=C1)C1=CC(C)=C(C=C1)N=NC1=C(C=C(S1)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3441167, "pref_name": "2-(PYRIDIN-3-YL)CHROMAN-4-ONE", "inchikey": "MTWWWZCZZFGTEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO2/c16-12-8-14(10-4-3-7-15-9-10)17-13-6-2-1-5-11(12)13/h1-7,9,14H,8H2", "smiles": "O=C1CC(Oc2ccccc12)c3cccnc3"}, {"compound_id": 3198692, "pref_name": "3-AMINO-5-BENZAMIDO-4-HYDROXYBENZENESULPHONIC ACID", "inchikey": "CUQJYQHDIVIFIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O5S/c14-10-6-9(21(18,19)20)7-11(12(10)16)15-13(17)8-4-2-1-3-5-8/h1-7,16H,14H2,(H,15,17)(H,18,19,20)", "smiles": "Nc1c(O)c(NC(=O)c2ccccc2)cc(c1)S(=O)(=O)O"}, {"compound_id": 3193581, "pref_name": "(E)-3,7-DIMETHYLOCTA-2,6-DIENYL 2-METHYLBUTYRATE", "inchikey": "PEQMAZJTEUEQJP-JLHYYAGUSA-N", "inchi": "InChI=1/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3", "smiles": "CCC(C)C(=O)OCC=C(/C)CCC=C(C)C"}, {"compound_id": 3242313, "pref_name": "N-(4,5,6,7-TETRAHYDRO-7-OXOBENZO[B]-4-THIENYL)ACETAMIDE", "inchikey": "RSZVADWXNPHYKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2S/c1-6(12)11-8-2-3-9(13)10-7(8)4-5-14-10/h4-5,8H,2-3H2,1H3,(H,11,12)", "smiles": "CC(=O)NC1CCC(=O)c2sccc12"}, {"compound_id": 3262365, "pref_name": "HEXYL ISOOCTYL PHTHALATE", "inchikey": "GFFGRXBREAKWET-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34O4/c1-4-5-6-11-16-25-21(23)19-14-9-10-15-20(19)22(24)26-17-12-7-8-13-18(2)3/h9-10,14-15,18H,4-8,11-13,16-17H2,1-3H3", "smiles": "CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C"}, {"compound_id": 3258183, "pref_name": "METHYL L-LEUCINATE", "inchikey": "QVDXUKJJGUSGLS-LURJTMIESA-N", "inchi": "InChI=1/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3", "smiles": "COC(=O)[C@@H](N)CC(C)C"}, {"compound_id": 2123729, "pref_name": "DISULFIRAM", "inchikey": "AUZONCFQVSMFAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3", "smiles": "CCN(CC)C(=S)SSC(=S)N(CC)CC"}, {"compound_id": 3245594, "pref_name": "7-THIA-8-OXOGUANOSINE", "inchikey": "SJDLGGQSZOOSAA-PAKFIHPESA-N", "inchi": "InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-5,8,15-17H,1H2,(H2,11,13,18)/t2-,3-,4-,5?,8-/m1/s1", "smiles": "NC1=NC(=O)C2=C(N1)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)S2"}, {"compound_id": 3216621, "pref_name": "BETA-CADINENE", "inchikey": "USDOQCCMRDNVAH-KKUMJFAQSA-N", "inchi": "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1", "smiles": "CC(C)[C@@H]1CC=C(C)[C@@H]2CC=C(C)C[C@@H]12"}, {"compound_id": 2123787, "pref_name": "EDARAVONE", "inchikey": "QELUYTUMUWHWMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3", "smiles": "CC1=NN(c2ccccc2)C(=O)C1"}, {"compound_id": 3448117, "pref_name": "(+/-)-(1S,3AS,4R,6AR)-1-(3-(BENZYLOXYMETHYL)-7-METHOXY-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)-4-(2,6-DIMETHOXYPHENOXY)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "TVBJRZSEQYCNOO-ORUCMOACSA-N", "inchi": "InChI=1S/C31H34O10/c1-33-23-10-7-11-24(34-2)29(23)41-30-31(32)18-39-28(22(31)17-38-30)21-12-27-26(13-25(21)35-3)37-16-20(40-27)15-36-14-19-8-5-4-6-9-19/h4-13,20,22,28,30,32H,14-18H2,1-3H3/t20?,22-,28-,30-,31-/m1/s1", "smiles": "COc1cccc(OC)c1O[C@H]2OC[C@@H]3[C@H](OC[C@]23O)c4cc5OC(COCc6ccccc6)COc5cc4OC"}, {"compound_id": 3256405, "pref_name": "MAZOKALIM", "inchikey": "QRWJAZGUFLTYOL-GXFFEGLMSA-N", "inchi": "InChI=1S/C23H28N6O6/c1-5-33-19(31)7-6-12-29-21(26-27-28-29)14-8-9-16-15(13-14)20(23(4,32)22(2,3)35-16)34-18-11-10-17(30)24-25-18/h8-11,13,18,20,32H,5-7,12H2,1-4H3/t18?,20-,23+/m1/s1", "smiles": "CCOC(=O)CCCn1nnnc1c2ccc3OC(C)(C)[C@@](C)(O)[C@H](OC4=NNC(=O)C=C4)c3c2"}, {"compound_id": 3433534, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(E)-KETOXIME N-O-BUTYL ETHER", "inchikey": "RZBLAEDHVXNGPL-LNCIWOMLSA-N", "inchi": "InChI=1S/C17H29NO/c1-6-7-13-19-18-15(3)10-11-16-14(2)9-8-12-17(16,4)5/h9-11,16H,6-8,12-13H2,1-5H3/b11-10+,18-15+", "smiles": "CCCCO\\N=C(/C)\\C=C\\C1C(=CCCC1(C)C)C"}, {"compound_id": 3447744, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-1-METHYL-N-(1-PHENYLETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "XDDLTNVZGZPIOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3O2/c1-13(14-7-4-3-5-8-14)24-18(27)17-12-26(2)25-19(17)28-16-10-6-9-15(11-16)20(21,22)23/h3-13H,1-2H3,(H,24,27)", "smiles": "CC(NC(=O)c1cn(C)nc1Oc2cccc(c2)C(F)(F)F)c3ccccc3"}, {"compound_id": 3217976, "pref_name": "QUINIDINE-N-OXIDE", "inchikey": "WVDIZKMXQMCCAA-IKJOXUIJSA-N", "inchi": "InChI=1S/C20H24N2O3/c1-3-13-12-22(24)9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(25-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-,22?/m0/s1", "smiles": "C=C[C@H]1CN2(=O)CC[C@H]1C[C@@H]2[C@H](c1ccnc2ccc(cc12)OC)O"}, {"compound_id": 3430249, "pref_name": "2-(2-(3-CHLORO-4-METHOXYPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "ZUUVOUGWQUFYMK-ATJXCDBQSA-N", "inchi": "InChI=1S/C20H20ClN3O3S/c1-24-15(11-19(25)22-13-4-7-16(26-2)8-5-13)12-28-20(24)23-14-6-9-18(27-3)17(21)10-14/h4-10,12H,11H2,1-3H3,(H,22,25)/b23-20-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(OC)c(Cl)c3)\\N2C)cc1"}, {"compound_id": 3453579, "pref_name": "4-BROMO-N-TERT-BUTYL-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "JCQDYZFHKIEGBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16BrN3O/c1-6-7(11)8(14(5)13-6)9(15)12-10(2,3)4/h1-5H3,(H,12,15)", "smiles": "Cc1nn(C)c(C(=O)NC(C)(C)C)c1Br"}, {"compound_id": 3197302, "pref_name": "TP_2003", "inchikey": "GAZQWEXWEDYOKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H29N3/c1-3-7-14(8-4-1)17-11-16-12-18(13-17)15-9-5-2-6-10-15/h14-16H,1-13H2", "smiles": "C1CCC(CC1)N1CNCN(C1)C1CCCCC1"}, {"compound_id": 3205654, "pref_name": "JWH-098", "inchikey": "CNTCHEBQQFICNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27NO2/c1-4-5-10-17-27-18(2)25(22-13-8-9-14-23(22)27)26(28)21-15-16-24(29-3)20-12-7-6-11-19(20)21/h6-9,11-16H,4-5,10,17H2,1-3H3", "smiles": "CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)OC)C"}, {"compound_id": 3439744, "pref_name": "ETHYL-2-METHYL-4-(4-DIMETHYLAMINO PHENYL)-4HPYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE-3-CARBOXYLATE", "inchikey": "FEWUNIPESAYXJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O2S/c1-5-27-21(26)19-14(2)23-22-25(17-8-6-7-9-18(17)28-22)20(19)15-10-12-16(13-11-15)24(3)4/h6-13,20H,5H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c4ccc(cc4)N(C)C"}, {"compound_id": 3441809, "pref_name": "N-(2-(2-(4-TERT-BUTYLBENZYLIDENE)HYDRAZINECARBONYL)-4-CHLORO-6-METHYLPHENYL)-2-CHLORONICOTINAMIDE", "inchikey": "POGPQJXTZAGWOD-NUJZUDFISA-N", "inchi": "InChI=1S/C25H24Cl2N4O2/c1-15-12-18(26)13-20(21(15)30-23(32)19-6-5-11-28-22(19)27)24(33)31-29-14-16-7-9-17(10-8-16)25(2,3)4/h5-14H,1-4H3,(H,30,32)(H,31,33)/b29-14-", "smiles": "Cc1cc(Cl)cc(C(=O)N\\N=C/c2ccc(cc2)C(C)(C)C)c1NC(=O)c3cccnc3Cl"}, {"compound_id": 3429994, "pref_name": "1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-THIAZOL-2-YL-THIOUREA ", "inchikey": "DLYWQFUMFDBURV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClFN3S2/c13-9-2-1-3-10(14)8(9)4-5-15-11(18)17-12-16-6-7-19-12/h1-3,6-7H,4-5H2,(H2,15,16,17,18)", "smiles": "Fc1cccc(Cl)c1CCNC(=S)Nc2nccs2"}, {"compound_id": 3239287, "pref_name": "SALICYLHYDROXAMIC ACID", "inchikey": "HBROZNQEVUILML-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)", "smiles": "C1=CC=C(C(=C1)C(=O)NO)O"}, {"compound_id": 3210495, "pref_name": "[5-[1-(FURAN-2-YL)-3-(METHYLAMINO)PROPOXY]-2-METHOXYNAPHTHALEN-1-YL] HYDROGEN SULFATE", "inchikey": "BIOIJFFUDCEYJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO7S/c1-20-11-10-17(16-7-4-12-25-16)26-15-6-3-5-14-13(15)8-9-18(24-2)19(14)27-28(21,22)23/h3-9,12,17,20H,10-11H2,1-2H3,(H,21,22,23)", "smiles": "CNCCC(c1ccco1)Oc1cccc2c1ccc(c2OS(=O)(=O)O)OC"}, {"compound_id": 3233208, "pref_name": "PROPANAMIDE, N-[3-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]-", "inchikey": "YDTRGLRXKJCCLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O3/c1-2-13(18)14-11-4-3-5-12(10-11)15(6-8-16)7-9-17/h3-5,10,16-17H,2,6-9H2,1H3,(H,14,18)", "smiles": "CCC(=O)Nc1cccc(c1)N(CCO)CCO"}, {"compound_id": 3200301, "pref_name": "THIOCYANIC ACID, 3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL ESTER", "inchikey": "RJSWEHLKQSQEHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4F13NS/c10-4(11,1-2-24-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2", "smiles": "FC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(F)CCSC#N"}, {"compound_id": 3212059, "pref_name": "BENZOYL CHLORIDE, 3-METHYL-", "inchikey": "YHOYYHYBFSYOSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3", "smiles": "Cc1cccc(c1)C(=O)Cl"}, {"compound_id": 3241809, "pref_name": "BENZOIC ACID, 4-(DIMETHYLAMINO)-, PENTYL ESTER", "inchikey": "LXTZRIBXKVRLOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-4-5-6-11-17-14(16)12-7-9-13(10-8-12)15(2)3/h7-10H,4-6,11H2,1-3H3", "smiles": "CCCCCOC(=O)c1ccc(cc1)N(C)C"}, {"compound_id": 3248081, "pref_name": "(3-BENZOYL-2-METHOXYPHENYL)ACETIC ACID", "inchikey": "OTSCNWKNPQLUII-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-20-16-12(10-14(17)18)8-5-9-13(16)15(19)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,17,18)", "smiles": "COc1c(CC(=O)O)cccc1C(=O)c1ccccc1"}, {"compound_id": 3434392, "pref_name": "12BETA-HYDROXY-13ALPHA-METHOXYVERRUCULOGEN TR-2", "inchikey": "IQQGHQDLZFLSGU-YZQOHXRLSA-N", "inchi": "InChI=1S/C23H29N3O6/c1-22(2,29)11-16-18-17(13-8-7-12(31-3)10-14(13)24-18)19(32-4)23(30)21(28)25-9-5-6-15(25)20(27)26(16)23/h7-8,10,15-16,19,24,29-30H,5-6,9,11H2,1-4H3/t15-,16-,19-,23-/m0/s1", "smiles": "CO[C@H]1c2c([nH]c3cc(OC)ccc23)[C@H](CC(C)(C)O)N4C(=O)[C@@H]5CCCN5C(=O)[C@@]14O"}, {"compound_id": 3196732, "pref_name": "VALPROINS\u00c3\u00a4UREGLUKURONID", "inchikey": "XXKSYIHWRBBHIC-JVWRJRKNSA-N", "inchi": "InChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14-/m0/s1", "smiles": "CCCC(CCC)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O"}, {"compound_id": 3233275, "pref_name": "SODIUM 2-[[(DIETHYLAMINO)THIOXOMETHYL]THIO]ETHANESULPHONATE", "inchikey": "AFIMJRRIIXAUAJ-UHFFFAOYSA-M", "inchi": "InChI=1/C7H15NO3S3.Na/c1-3-8(4-2)7(12)13-5-6-14(9,10)11;/h3-6H2,1-2H3,(H,9,10,11);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCSC(=S)N(CC)CC"}, {"compound_id": 3457620, "pref_name": "4-(5-(3-(4-(BENZO[D]OXAZOL-2-YL)PIPERAZIN-1-YL)PROPYLTHIO)-1,3,4-OXADIAZOL-2-YL)PHENOL", "inchikey": "SPXPFLMPZFLAQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O3S/c28-17-8-6-16(7-9-17)20-24-25-22(30-20)31-15-3-10-26-11-13-27(14-12-26)21-23-18-4-1-2-5-19(18)29-21/h1-2,4-9,28H,3,10-15H2", "smiles": "Oc1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4oc5ccccc5n4)nn2"}, {"compound_id": 3227730, "pref_name": "N-ETHYL (2E,6Z)-NONADIENAMIDE", "inchikey": "ARSJQOAYGVNWEK-MLCWLASSSA-N", "inchi": "InChI=1S/C11H19NO/c1-3-5-6-7-8-9-10-11(13)12-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,12,13)/b6-5-,10-9+", "smiles": "O=C(/C=C/CCC=C/CC)NCC"}, {"compound_id": 3205715, "pref_name": "DIMETHYL TEREPHTHALATE", "inchikey": "WOZVHXUHUFLZGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3", "smiles": "COC(=O)c1ccc(cc1)C(=O)OC"}, {"compound_id": 3196554, "pref_name": "(E)-4-METHYL-2-(PENT-1-ENYL)-1,3-DIOXOLANE", "inchikey": "WMWBRDXHCMVBJG-AATRIKPKSA-N", "inchi": "InChI=1/C9H16O2/c1-3-4-5-6-9-10-7-8(2)11-9/h5-6,8-9H,3-4,7H2,1-2H3", "smiles": "O1CC(OC1C=CCCC)C"}, {"compound_id": 3231891, "pref_name": "1'(OR 2')-(ISOPROPYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "LRCPYBHPYVZWBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-6H,1-2H3,(H,12,13)", "smiles": "CC(=NNC(=O)c1ccncc1)C"}, {"compound_id": 3231500, "pref_name": "9-OCTADECENOIC ACID (9Z)-, TETRADECYL ESTER", "inchikey": "DHZWALZKPWZSMA-ZCXUNETKSA-N", "inchi": "InChI=1S/C32H62O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32(33)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18H,3-16,19-31H2,1-2H3/b18-17-", "smiles": "CCCCCCCCCCCCCCOC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3195931, "pref_name": "CARBOPROST | THAM", "inchikey": "DLJKPYFALUEJCK-WJDSMEDOSA-N", "inchi": "InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1", "smiles": "CCCCC[C@](C)(O)/C=C/[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C/C=CCCCC(=O)O"}, {"compound_id": 3245636, "pref_name": "NONYL OCTANOATE", "inchikey": "HSGQXSBXGSRINJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)CCCCCCC"}, {"compound_id": 3210850, "pref_name": "2,4-D TETRAHYDROFURFURYL ESTER", "inchikey": "SBXXZSKNQDULKP-UHFFFAOYNA-N", "inchi": "InChI=1S/C13H14Cl2O4/c14-9-3-4-12(11(15)6-9)18-8-13(16)19-7-10-2-1-5-17-10/h3-4,6,10H,1-2,5,7-8H2/t10-/m1/s1", "smiles": "Clc1ccc(OCC(=O)OCC2CCCO2)c(Cl)c1"}, {"compound_id": 3259495, "pref_name": "1,3-DIACETOXY-1,1,3,3-TETRABUTYLDISTANNOXANE", "inchikey": "JLHADLTXDDGZFX-UHFFFAOYSA-L", "inchi": "InChI=1/4C4H9.2C2H4O2.O.2Sn/c4*1-3-4-2;2*1-2(3)4;;;/h4*1,3-4H2,2H3;2*1H3,(H,3,4);;;/q;;;;;;;2*+1/p-2/rC20H42O5Sn2/c1-7-11-15-26(16-12-8-2,23-19(5)21)25-27(17-13-9-3,18-14-10-4)24-20(6)22/h7-18H2,1-6H3", "smiles": "O=C(O[Sn](O[Sn](OC(=O)C)(CCCC)CCCC)(CCCC)CCCC)C"}, {"compound_id": 3441621, "pref_name": "(Z)-13-(BENZYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "VASFWECVSJIYNP-ATJXCDBQSA-N", "inchi": "InChI=1S/C21H32N2O2/c24-21-15-11-6-4-2-1-3-5-10-14-20(16-17-22-21)23-25-18-19-12-8-7-9-13-19/h7-9,12-13H,1-6,10-11,14-18H2,(H,22,24)/b23-20-", "smiles": "O=C1CCCCCCCCCC\\C(=N\\OCc2ccccc2)\\CCN1"}, {"compound_id": 3225389, "pref_name": "4-BENZYLOXY-2-HYDROXYBENZOPHENONE", "inchikey": "SXJSETSRWNDWPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O3/c21-19-13-17(23-14-15-7-3-1-4-8-15)11-12-18(19)20(22)16-9-5-2-6-10-16/h1-13,21H,14H2", "smiles": "Oc1c(ccc(OCc2ccccc2)c1)C(=O)c1ccccc1"}, {"compound_id": 3245458, "pref_name": "RUBIADIN", "inchikey": "IRZTUXPRIUZXMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3", "smiles": "CC1=C(O)C=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O"}, {"compound_id": 3209502, "pref_name": "C15 ALCOHOL, 5 EO, 3 PO", "inchikey": "SGYHIXWUHMVTPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-40-29-32(2)42-31-34(4)43-30-33(3)41-28-27-39-26-25-38-24-23-37-22-21-36-20-18-35/h32-35H,5-31H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCOCC(OCC(OCC(C)OCCOCCOCCOCCOCCO)C)C"}, {"compound_id": 3193900, "pref_name": "TP_8304", "inchikey": "YSTZPSFGKYGSMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H20N2O4/c1-17-6-15-25-23(16-17)31-28(34-25)20-11-8-18(9-12-20)7-10-19-13-14-21(27(33)26(19)32)29-30-22-4-2-3-5-24(22)35-29/h2-16,32-33H,1H3", "smiles": "Cc1ccc2oc(nc2c1)-c1ccc(C=Cc2ccc(-c3nc4ccccc4o3)c(O)c2O)cc1"}, {"compound_id": 3444940, "pref_name": "ETHYL 2-(5-(4-FLUOROPHENYL)-8,8-DIMETHYL-4,6-DIOXO-10-(4-SULFAMOYLPHENYL)-6,7,8,9-TETRAHYDROPYRIMIDO[4,5-B]QUINOLIN-3(4H,5H,10H)-YL)ACETATE", "inchikey": "GFYVCCWMQXGUGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29FN4O6S/c1-4-40-23(36)15-33-16-32-27-26(28(33)37)24(17-5-7-18(30)8-6-17)25-21(13-29(2,3)14-22(25)35)34(27)19-9-11-20(12-10-19)41(31,38)39/h5-12,16,24H,4,13-15H2,1-3H3,(H2,31,38,39)", "smiles": "CCOC(=O)CN1C=NC2=C(C(C3=C(CC(C)(C)CC3=O)N2c4ccc(cc4)S(=O)(=O)N)c5ccc(F)cc5)C1=O"}, {"compound_id": 3429919, "pref_name": "N-(6-CHLORO-BENZOTHIAZOL-2-YL)-4-(3-METHYL-THIOUREIDO)-BENZENESULFONAMIDE ", "inchikey": "HELDYWGCSLWANS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN4O2S3/c1-17-14(23)18-10-3-5-11(6-4-10)25(21,22)20-15-19-12-7-2-9(16)8-13(12)24-15/h2-8H,1H3,(H,19,20)(H2,17,18,23)", "smiles": "CNC(=S)Nc1ccc(cc1)S(=O)(=O)Nc2nc3ccc(Cl)cc3s2"}, {"compound_id": 3208362, "pref_name": "1-IODOPENTADECAFLUOROHEPTANE", "inchikey": "AHUMDLIBMIYQMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F15I/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I"}, {"compound_id": 2127225, "pref_name": "LIXIVAPTAN", "inchikey": "PPHTXRNHTVLQED-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)", "smiles": "Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1"}, {"compound_id": 3202767, "pref_name": "METHYL 2,4,5-TRICHLOROPHENYL SULFIDE", "inchikey": "RWDHTEMSFGMSDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3S/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,1H3", "smiles": "CSc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3250707, "pref_name": "4-CHLORO-2',4'-DIMETHYLBUTYROPHENONE", "inchikey": "JVJAFFIEOZLZBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO/c1-9-5-6-11(10(2)8-9)12(14)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3", "smiles": "Cc1ccc(C(=O)CCCCl)c(C)c1"}, {"compound_id": 3230929, "pref_name": "2-[[4-[[4-[[4-CHLORO-6-[(2,5-DISULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]METHYLAMINO]PHENYL]AZO]-5-METHOXY-2-METHYLPHENYL]AZO]BENZENE-1,4-DISULPHONIC ACID", "inchikey": "JMFQAOOSZDYBGF-UHFFFAOYSA-N", "inchi": "InChI=1/C30H26ClN9O13S4/c1-16-12-22(25(53-3)15-21(16)37-39-24-14-20(55(44,45)46)9-11-27(24)57(50,51)52)38-36-17-4-6-18(7-5-17)40(2)30-34-28(31)33-29(35-30)32-23-13-19(54(41,42)43)8-10-26(23)56(47,48)49/h4-15H,1-3H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,32,33,34,35)", "smiles": "O=S(=O)(O)C1=CC=C(C(N=NC=2C=C(OC)C(N=NC3=CC=C(C=C3)N(C=4N=C(Cl)N=C(N4)NC5=CC(=CC=C5S(=O)(=O)O)S(=O)(=O)O)C)=CC2C)=C1)S(=O)(=O)O"}, {"compound_id": 3249730, "pref_name": "ETHANETHIOIC ACID, S-[2-(2-BENZOTHIAZOLYLAMINO)-2-OXOETHYL] ESTER", "inchikey": "GQPQOIREORTKLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O2S2/c1-7(14)16-6-10(15)13-11-12-8-4-2-3-5-9(8)17-11/h2-5H,6H2,1H3,(H,12,13,15)", "smiles": "CC(=O)SCC(=O)Nc1nc2c(s1)cccc2"}, {"compound_id": 3231550, "pref_name": "TETRASODIUM 4-AMINO-3,6-BIS[[5-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHONATOPHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "ORAUROUWISTJCC-UHFFFAOYSA-J", "inchi": "InChI=1/C28H21Cl2N15O13S4.4Na/c29-23-36-25(32)40-27(38-23)34-10-1-3-14(59(47,48)49)12(7-10)42-44-20-16(61(53,54)55)5-9-6-17(62(56,57)58)21(22(46)18(9)19(20)31)45-43-13-8-11(2-4-15(13)60(50,51)52)35-28-39-24(30)37-26(33)41-28;;;;/h1-8,46H,31H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H3,32,34,36,38,40)(H3,33,35,37,39,41);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC(=CC=C4S(=O)(=O)[O-])NC=5N=C(Cl)N=C(N5)N)C3N)S(=O)(=O)[O-])NC=6N=C(Cl)N=C(N6)N"}, {"compound_id": 3201407, "pref_name": "1,2-DICHLORO-2-FLUOROPROPANE", "inchikey": "OTKOPXLUNRNYCD-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5Cl2F/c1-3(5,6)2-4/h2H2,1H3", "smiles": "FC(Cl)(C)CCl"}, {"compound_id": 3215904, "pref_name": "7-AMINO-4-HYDROXY-8-[(3-SULPHOPHENYL)AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "LZFJOVCOABZZFH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N3O7S2/c17-14-5-4-12-13(7-11(8-15(12)20)28(24,25)26)16(14)19-18-9-2-1-3-10(6-9)27(21,22)23/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)", "smiles": "O=S(=O)(O)C=1C=CC=C(N=NC2=C(N)C=CC3=C(O)C=C(C=C23)S(=O)(=O)O)C1"}, {"compound_id": 3225517, "pref_name": "3-HYDROXY-N-1-NAPHTHYL-2-NAPHTHAMIDE", "inchikey": "QGZGJNPVHADCFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO2/c23-20-13-16-8-2-1-7-15(16)12-18(20)21(24)22-19-11-5-9-14-6-3-4-10-17(14)19/h1-13,23H,(H,22,24)", "smiles": "Oc1cc2ccccc2cc1C(=O)Nc1cccc2c1cccc2"}, {"compound_id": 3231907, "pref_name": "IN-ECD73", "inchikey": "HWZYDXZSGZCNEA-UHFFFAOYSA-N", "smiles": "CC1=CC(=CC2=C1N=C3C(=CC=CN3C2=O)Cl)Cl"}, {"compound_id": 3208454, "pref_name": "3-AMINO-N-(2,4-DIMETHYLPHENYL)-4-METHYLBENZAMIDE", "inchikey": "RUEOLHBWSOMCKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O/c1-10-4-7-15(12(3)8-10)18-16(19)13-6-5-11(2)14(17)9-13/h4-9H,17H2,1-3H3,(H,18,19)", "smiles": "Cc1cc(C)c(NC(=O)c2cc(N)c(C)cc2)cc1"}, {"compound_id": 3210180, "pref_name": "SODIUM 3-[(1,5-DIHYDROXY-2-NAPHTHYL)AZO]-4-HYDROXY-5-NITROBENZENESULPHONATE", "inchikey": "MLJAXWJCHOAYFH-UHFFFAOYSA-M", "inchi": "InChI=1/C16H11N3O8S.Na/c20-14-3-1-2-10-9(14)4-5-11(15(10)21)17-18-12-6-8(28(25,26)27)7-13(16(12)22)19(23)24;/h1-7,20-22H,(H,25,26,27);/q;+1/p-1", "smiles": 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"InChI=1S/C14H14/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3", "smiles": "CC(c1ccccc1)c1ccccc1"}, {"compound_id": 3453738, "pref_name": "1-[6-CHLORO-2-(METHYLTHIO)BENZOTHIAZOL-5-YL]-3-METHYL-4-DIFLUOROMETHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "ZTCXDRVSCJAIBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClF2N4OS2/c1-5-17-19(12(20)18(5)10(14)15)8-4-7-9(3-6(8)13)22-11(16-7)21-2/h3-4,10H,1-2H3", "smiles": "CSc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(Cl)cc2s1"}, {"compound_id": 3247778, "pref_name": "ETHYL 6-((6-(2-(DIMETHYLAMINO)ETHYL)-4-METHOXY-1,3-BENZODIOXOL-5-YL)ACETYL)-2,3-DIMETHOXYBENZOATE", "inchikey": "MKJDRNNCXMLCPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31NO8/c1-7-32-25(28)21-16(8-9-19(29-4)23(21)31-6)18(27)13-17-15(10-11-26(2)3)12-20-24(22(17)30-5)34-14-33-20/h8-9,12H,7,10-11,13-14H2,1-6H3", "smiles": "CCOC(=O)c1c(ccc(OC)c1OC)C(=O)Cc1c(OC)c2c(OCO2)cc1CCN(C)C"}, {"compound_id": 3436604, "pref_name": "4-(3-(4-METHYLPHENYL)-4-{[2-(4-PHENYL-1,3-THIAZOL-2-YL)HYDRAZONO]-METHYL}-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "CQEGHOQYDAMMDI-RWPZCVJISA-N", "inchi": "InChI=1S/C26H22N6O2S2/c1-18-7-9-20(10-8-18)25-21(16-32(31-25)22-11-13-23(14-12-22)36(27,33)34)15-28-30-26-29-24(17-35-26)19-5-3-2-4-6-19/h2-17H,1H3,(H,29,30)(H2,27,33,34)/b28-15+", "smiles": "Cc1ccc(cc1)c2nn(cc2\\C=N\\Nc3nc(cs3)c4ccccc4)c5ccc(cc5)S(=O)(=O)N"}, {"compound_id": 3437459, "pref_name": "N'-(1-(4-BROMOPHENYL)-3-P-TOLYL-1H-PYRAZOL-5-YL)-N,N-DIMETHYLFORMIMIDAMIDE", "inchikey": "XCWOMSKJBLESOU-FYJGNVAPSA-N", "inchi": "InChI=1S/C19H19BrN4/c1-14-4-6-15(7-5-14)18-12-19(21-13-23(2)3)24(22-18)17-10-8-16(20)9-11-17/h4-13H,1-3H3/b21-13+", "smiles": "CN(C)\\C=N\\c1cc(nn1c2ccc(Br)cc2)c3ccc(C)cc3"}, {"compound_id": 3250073, "pref_name": "3-DECANOL", "inchikey": "ICEQLCZWZXUUIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3", "smiles": "CCCCCCCC(O)CC"}, {"compound_id": 3246425, "pref_name": "3-[TRIS(2-ETHOXYETHOXY)SILYL]PROPANETHIOL", "inchikey": "OMMHJLCBYPEZEV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H34O6SSi/c1-4-16-8-11-19-23(15-7-14-22,20-12-9-17-5-2)21-13-10-18-6-3/h22H,4-15H2,1-3H3", "smiles": "SCCC[Si](OCCOCC)(OCCOCC)OCCOCC"}, {"compound_id": 3445645, "pref_name": "12-PHENYL-8,12-DIHYDRO-9H-BENZO[5,6]CHROMENO[2,3-D]PYRIMIDINE-9,11(10H)-DITHIONE", "inchikey": "JTWKDJAZKVUSDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N2OS2/c25-20-18-16(13-7-2-1-3-8-13)17-14-9-5-4-6-12(14)10-11-15(17)24-19(18)22-21(26)23-20/h1-11,16H,(H2,22,23,25,26)", "smiles": "S=C1NC2=C(C(c3ccccc3)c4c(O2)ccc5ccccc45)C(=S)N1"}, {"compound_id": 3220519, "pref_name": "3-PHENOXYBENZENEMETHANOL", "inchikey": "KGANAERDZBAECK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2", "smiles": "c1(Oc2ccccc2)cc(ccc1)CO"}, {"compound_id": 3209859, "pref_name": "3,4-DIETHOXYPHENETHYLAMINE", "inchikey": "YOUNXJAJHCCMNK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7-8,13H2,1-2H3", "smiles": "O(C1=CC=C(C=C1OCC)CCN)CC"}, {"compound_id": 3212472, "pref_name": "N-METHYLDOPAMINE 4-O-PHOSPHATE", "inchikey": "WHEGQKBWPSOMHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14NO5P/c1-10-5-4-7-2-3-9(8(11)6-7)15-16(12,13)14/h2-3,6,10-11H,4-5H2,1H3,(H2,12,13,14)", "smiles": "CNCCc1ccc(O[P](O)(O)=O)c(O)c1"}, {"compound_id": 3437492, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(2,6-DICHLORO,4-NITRO-CHLOROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "WPBNOMVQNVFOAC-JEIPZWNWSA-N", "inchi": "InChI=1S/C28H21Cl4N5O4/c1-41-19-9-7-16(8-10-19)20-14-23(38)36(18-6-4-5-17(29)13-18)28(35-11-2-3-12-35)26(20)33-34-27-21(30)15-22(37(39)40)24(31)25(27)32/h4-10,13-15H,2-3,11-12H2,1H3/b34-33+", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2N=Nc3c(Cl)cc(c(Cl)c3Cl)[N+](=O)[O-])N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3442866, "pref_name": "7-(HEXYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "IPKOGDZPMCPUFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO3/c1-2-3-4-5-9-18-12-6-7-14-13(11-12)15(17)16-8-10-19-14/h6-7,11H,2-5,8-10H2,1H3,(H,16,17)", "smiles": "CCCCCCOc1ccc2OCCNC(=O)c2c1"}, {"compound_id": 3456899, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(5-METHYL-1,3,4-OXADIAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "LBAHNSXIIYPSLK-FCDQGJHFSA-N", "inchi": "InChI=1S/C20H21N3O3/c1-13-9-10-14(2)18(11-13)25-12-16-7-5-6-8-17(16)19(23-24-4)20-22-21-15(3)26-20/h5-11H,12H2,1-4H3/b23-19+", "smiles": "CO\\N=C(\\c1oc(C)nn1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3225063, "pref_name": "C14 ALCOHOL, 5 EO 1 T-BUO", "inchikey": "KLNSBQBTIFSCPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O7/c1-28(2,3)35-18-15-13-11-9-7-5-4-6-8-10-12-14-17-30-20-22-32-24-26-34-27-25-33-23-21-31-19-16-29/h29H,4-27H2,1-3H3", "smiles": "OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCOC(C)(C)C"}, {"compound_id": 3234394, "pref_name": "N-[5-(DIETHYLAMINO)-2-[[6-(METHYLSULPHONYL)-2-BENZOTHIAZOLYL]AZO]PHENYL]ACETAMIDE", "inchikey": "WQMTZBFEBBDAAD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23N5O3S2/c1-5-25(6-2)14-7-9-16(18(11-14)21-13(3)26)23-24-20-22-17-10-8-15(30(4,27)28)12-19(17)29-20/h7-12H,5-6H2,1-4H3,(H,21,26)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=NC=3C=CC(=CC3S2)S(=O)(=O)C)N(CC)CC)C"}, {"compound_id": 3246183, "pref_name": "IRIGENIN", "inchikey": "TUGWPJJTQNLKCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3", "smiles": "COc1cc(cc(O)c1OC)c1coc2cc(O)c(OC)c(O)c2c1=O"}, {"compound_id": 3243405, "pref_name": "1,3,5-TRIAZINE-2,4-DISULFENAMIDE, 6-(DIETHYLAMINO)-N,N'-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "TZMRQBUUKHDXFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30N6S2/c1-9-21(10-2)11-16-12(22-19-14(3,4)5)18-13(17-11)23-20-15(6,7)8/h19-20H,9-10H2,1-8H3", "smiles": "CCN(CC)c1nc(SNC(C)(C)C)nc(SNC(C)(C)C)n1"}, {"compound_id": 3205841, "pref_name": "3-CYCLOOCTYLIDENE-2-METHYLPROPYL ACETATE", "inchikey": "RUFVZOVYGPWUAD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-12(11-16-13(2)15)10-14-8-6-4-3-5-7-9-14/h10,12H,3-9,11H2,1-2H3", "smiles": "O=C(OCC(C=C1CCCCCCC1)C)C"}, {"compound_id": 3193193, "pref_name": "DEMOCONAZOLE", "inchikey": "ABVFVJRTKMVJMV-XDHOZWIPSA-N", "inchi": "InChI=1S/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2/b19-12+", "smiles": "Clc1ccc(OCCOC(=C/n2ccnc2)/c3ccc(Cl)cc3Cl)cc1"}, {"compound_id": 3227267, "pref_name": "4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-ALPHA-(METHOXYMETHYL)BENZENEMETHANOL", "inchikey": "OFRYBPCSEMMZHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3", "smiles": "COCC(O)c1ccc(OCC(O)CNC(C)C)cc1"}, {"compound_id": 3205078, "pref_name": "BUTOPROZINE", "inchikey": "NRTGWAAGLRTUJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H38N2O2/c1-4-7-17-29(18-8-5-2)19-11-21-32-26-15-13-24(14-16-26)28(31)27-23(6-3)22-25-12-9-10-20-30(25)27/h9-10,12-16,20,22H,4-8,11,17-19,21H2,1-3H3", "smiles": "[Cl-].CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c2n3ccccc3cc2CC.[H+]"}, {"compound_id": 3208825, "pref_name": "1-(2-FURFURYLTHIO)PROPANONE", "inchikey": "WWWHLSMCOBIZNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2S/c1-7(9)5-11-6-8-3-2-4-10-8/h2-4H,5-6H2,1H3", "smiles": "CC(=O)CSCC1=CC=CO1;CC(=O)CSCc1occc1"}, {"compound_id": 2319089, "pref_name": "PYRIDOXAL PHOSPHATE", "inchikey": "NGVDGCNFYWLIFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)", "smiles": "Cc1ncc(COP(=O)(O)O)c(C=O)c1O"}, {"compound_id": 3233417, "pref_name": "3-[(9,10-DIHYDRO-4-HYDROXY-9,10-DIOXOANTHRYL)AMINO]-2-METHYLPROPIONONITRILE", "inchikey": "QTQLGVMGVQNRMC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14N2O3/c1-10(8-19)9-20-13-6-7-14(21)16-15(13)17(22)11-4-2-3-5-12(11)18(16)23/h2-7,10,20-21H,9H2,1H3", "smiles": "N#CC(C)CNC1=CC=C(O)C=2C(=O)C=3C=CC=CC3C(=O)C12"}, {"compound_id": 3215528, "pref_name": "2-HYDROXYETHYLAMINO-5-NITROANISOLE", "inchikey": "DZFVBIGUJAYIFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O4/c1-15-9-6-7(11(13)14)2-3-8(9)10-4-5-12/h2-3,6,10,12H,4-5H2,1H3", "smiles": "COc1cc(ccc1NCCO)[N+]([O-])=O"}, {"compound_id": 3259094, "pref_name": "4-OXO-L-PROLINE", "inchikey": "HFXAFXVXPMUQCQ-BYPYZUCNSA-N", "inchi": "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)", "smiles": "OC(=O)[C@@H]1CC(=O)CN1"}, {"compound_id": 3435844, "pref_name": "6-[3-(MORPHOLIN-4-YL)PROPOXYL]BENZO[D][1,3]OXATHIOL-2-ONE", "inchikey": "WKVOKMBYYSSVCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO4S/c16-14-19-12-10-11(2-3-13(12)20-14)18-7-1-4-15-5-8-17-9-6-15/h2-3,10H,1,4-9H2", "smiles": "O=C1Oc2cc(OCCCN3CCOCC3)ccc2S1"}, {"compound_id": 3437361, "pref_name": "3-[2-(4-CHLORO-PHENYLAMINO)-ETHYL]-5-PHENYL-OXAZOLIDINE-2,4-DIONE", "inchikey": "FFSYWVVOOQJTPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2O3/c18-13-6-8-14(9-7-13)19-10-11-20-16(21)15(23-17(20)22)12-4-2-1-3-5-12/h1-9,15,19H,10-11H2", "smiles": "Clc1ccc(NCCN2C(=O)OC(C2=O)c3ccccc3)cc1"}, {"compound_id": 3251821, "pref_name": "4-[[5-(AMINOCARBONYL)-2-CHLOROPHENYL]AZO]-3-HYDROXY-N-PHENYLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "KNGRMBNMWIOJAB-UHFFFAOYSA-N", "inchi": "InChI=1/C24H17ClN4O3/c25-19-11-10-15(23(26)31)13-20(19)28-29-21-17-9-5-4-6-14(17)12-18(22(21)30)24(32)27-16-7-2-1-3-8-16/h1-13,30H,(H2,26,31)(H,27,32)", "smiles": "O=C(N)C1=CC=C(Cl)C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC=4C=CC=CC4)=C1"}, {"compound_id": 3250125, "pref_name": "17-A-METHYLANDROSTA-1,5-DIENE-3-\u00df,17-\u00df-DIOL", "inchikey": "MQKCILYFKAJWDB-DTMQFJJTSA-N", "inchi": "InChI=1/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,6,9,14-17,21-22H,5,7-8,10-12H2,1-3H3", "smiles": "OC1C=CC2(C(=CCC3C2CCC4(C)C3CCC4(O)C)C1)C"}, {"compound_id": 3220631, "pref_name": "ESCULENTOSIDE S", "inchikey": "XPZGXZBKRPZWMJ-IUYHOEDPSA-N", "smiles": "C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)OC"}, {"compound_id": 3220229, "pref_name": "BASIC RED 2", "inchikey": "OARRHUQTFTUEOS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N4.ClH/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;/h3-11H,1-2H3,(H3,21,22);1H", "smiles": "[Cl-].N=1C=2C=C(C(N)=CC2[N+](C=3C=CC=CC3)=C4C=C(N)C(=CC14)C)C"}, {"compound_id": 3236602, "pref_name": "HEXACOSANOIC ACID", "inchikey": "XMHIUKTWLZUKEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O"}, {"compound_id": 3444899, "pref_name": "DIPHENYL-[1-(TOLUENE-4-SULFONYL)-PIPERIDIN-4-YL]-METHANOL", "inchikey": "ZMUFCPNODSSSIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27NO3S/c1-20-12-14-24(15-13-20)30(28,29)26-18-16-23(17-19-26)25(27,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23,27H,16-19H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(O)(c3ccccc3)c4ccccc4"}, {"compound_id": 3255194, "pref_name": "DISODIUM 4-[[3-[[1-(2-CHLORO-5-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZOYL]AMINO]-4'-[(2,5,6-TRICHLOROPYRIMIDIN-4-YL)AMINO][1,1'-BIPHENYL]-3-SULPHONATE", "inchikey": "KKZFYAXJSKXATG-UHFFFAOYSA-L", "inchi": "InChI=1/C33H22Cl4N8O8S2.2Na/c1-16-28(32(47)45(44-16)25-15-22(54(48,49)50)10-11-23(25)34)43-42-21-4-2-3-19(13-21)31(46)39-24-12-7-18(14-26(24)55(51,52)53)17-5-8-20(9-6-17)38-30-27(35)29(36)40-33(37)41-30;;/h2-15,28H,1H3,(H,39,46)(H,38,40,41)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C=C1S(=O)(=O)[O-])C=2C=CC(=CC2)NC=3N=C(Cl)N=C(Cl)C3Cl)C=4C=CC=C(N=NC5C(=O)N(N=C5C)C6=CC(=CC=C6Cl)S(=O)(=O)[O-])C4"}, {"compound_id": 3193678, "pref_name": "HEXANAMIDE, N,N-1,2-ETHANEDIYLBIS-", "inchikey": "JUFADMDNFLYBPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28N2O2/c1-3-5-7-9-13(17)15-11-12-16-14(18)10-8-6-4-2/h3-12H2,1-2H3,(H,15,17)(H,16,18)", "smiles": "CCCCCC(=O)NCCNC(=O)CCCCC"}, {"compound_id": 3428881, "pref_name": "2-(4-((3-BUTYL-5-(2-(METHYLAMINO)-2-OXOETHYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "DDUJLOANTAXFAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N5O4S/c1-3-4-9-20-27-28-24(34-15-21(30)25-2)29(20)14-16-10-12-17(13-11-16)26-22(31)18-7-5-6-8-19(18)23(32)33/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,25,30)(H,26,31)(H,32,33)", "smiles": "CCCCc1nnc(SCC(=O)NC)n1Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2"}, {"compound_id": 3231050, "pref_name": "4-METHYL-2-PROPYLHEX-2-EN-1-OL", "inchikey": "CBRXKJQGYHDDIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-4-6-10(8-11)7-9(3)5-2/h7,9,11H,4-6,8H2,1-3H3", "smiles": "OCC(=CC(C)CC)CCC"}, {"compound_id": 3255138, "pref_name": "2,2'-OXYBIS(1,3-DICHLOROPROPANE)", "inchikey": "QMDIZIDCORWBJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10Cl4O/c7-1-5(2-8)11-6(3-9)4-10/h5-6H,1-4H2", "smiles": "ClCC(CCl)OC(CCl)CCl"}, {"compound_id": 3254101, "pref_name": "REMIPROSTOL", "inchikey": "ZZVPHCPLTZTOBC-BZXXIRPUSA-N", "inchi": "InChI=1S/C25H36O5/c1-25(29,17-15-19-10-7-8-11-19)16-9-13-21-20(22(26)18-23(21)27)12-5-3-4-6-14-24(28)30-2/h3-4,9-10,13,15,17,20-21,23,27,29H,5-8,11-12,14,16,18H2,1-2H3/b4-3+,13-9+,17-15+/t20-,21-,23-,25?/m1/s1", "smiles": "COC(=O)CC/C=C/CC[C@@H]1[C@@H](C=CCC(C)(O)C=CC2=CCCC2)[C@H](O)CC1=O"}, {"compound_id": 3224639, "pref_name": "1-(1-CHLOROETHYL)-4-ISOBUTYLBENZENE", "inchikey": "SPBVCQUMYJRBMD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17Cl/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9-10H,8H2,1-3H3", "smiles": "ClC(C1=CC=C(C=C1)CC(C)C)C"}, {"compound_id": 3444395, "pref_name": "(2R)-2-(6-(CARBOXYMETHYL)-4-HYDROXY-7-OXO-3,5,6,7-TETRAHYDRO-2H-FURO[2,3-F]ISOINDOL-2-YL)PROPANOIC ACID", "inchikey": "BJKOERVLRQSJPG-ZMMDDIOLSA-N", "inchi": "InChI=1S/C15H15NO7/c1-6(15(21)22)10-3-8-11(23-10)2-7-9(13(8)19)4-16(14(7)20)5-12(17)18/h2,6,10,19H,3-5H2,1H3,(H,17,18)(H,21,22)/t6-,10?/m1/s1", "smiles": "C[C@H](C1Cc2c(O)c3CN(CC(=O)O)C(=O)c3cc2O1)C(=O)O"}, {"compound_id": 2123370, "pref_name": "CEFTRIAXONE SODIUM", "inchikey": "XMCDZRXQAGFWAK-PMCOHIMVSA-L", "inchi": "InChI=1S/C18H18N8O7S3.2Na.3H2O/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;;;;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);;;3*1H2/q;2*+1;;;/p-2/b24-8-;;;;;/t9-,15-;;;;;/m1...../s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.O.O.O.[Na+].[Na+]"}, {"compound_id": 3437781, "pref_name": "2-(4-NITROPHENYLIMINO)-5-(2-NITROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "QLGGTVXOEQHOHG-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H10N4O5S/c21-15-14(9-10-3-1-2-4-13(10)20(24)25)26-16(18-15)17-11-5-7-12(8-6-11)19(22)23/h1-9H,(H,17,18,21)/b14-9-", "smiles": "[O-][N+](=O)c1ccc(cc1)\\N=C\\2/NC(=O)\\C(=C\\c3ccccc3[N+](=O)[O-])\\S2"}, {"compound_id": 3443212, "pref_name": "(E)-1-(3-AMINO-4-METHOXYPHENYL)-3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "MMRXOIFFSOFCAN-FNORWQNLSA-N", "inchi": "InChI=1S/C19H21NO5/c1-22-16-8-6-13(11-14(16)20)15(21)7-5-12-9-17(23-2)19(25-4)18(10-12)24-3/h5-11H,20H2,1-4H3/b7-5+", "smiles": "COc1ccc(cc1N)C(=O)\\C=C\\c2cc(OC)c(OC)c(OC)c2"}, {"compound_id": 3454110, "pref_name": "N,N-DIETHYL-N'-TOSYLHEPTANIMIDAMIDE", "inchikey": "SKEQYZDGWOAYBY-HNENSFHCSA-N", "inchi": "InChI=1S/C18H30N2O2S/c1-5-8-9-10-11-18(20(6-2)7-3)19-23(21,22)17-14-12-16(4)13-15-17/h12-15H,5-11H2,1-4H3/b19-18-", "smiles": "CCCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(CC)CC"}, {"compound_id": 3259488, "pref_name": "HEPTYL OLEATE", "inchikey": 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"(Z)-N-(1-(1-BENZOYL-2-TERT-BUTYL-2-(3-CHLOROBENZOYL)HYDRAZINYLTHIO)-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "HLEXJLPBCXYLLJ-ZXPTYKNPSA-N", "inchi": "InChI=1S/C27H27Cl2N7O4S/c1-27(2,3)34(24(37)21-10-7-11-22(28)16-21)35(25(38)20-8-5-4-6-9-20)41-33-15-14-32(26(33)31-36(39)40)18-19-12-13-23(29)30-17-19/h4-13,16-17H,14-15,18H2,1-3H3/b31-26-", "smiles": "CC(C)(C)N(N(SN1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-])C(=O)c3ccccc3)C(=O)c4cccc(Cl)c4"}, {"compound_id": 3430252, "pref_name": "PIPERANINE", "inchikey": "QHWOFMXDKFORMO-XVNBXDOJSA-N", "inchi": "InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+", "smiles": "O=C(\\C=C\\CCc1ccc2OCOc2c1)N3CCCCC3"}, {"compound_id": 3427478, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-15-{[(2R,3S)-3-(FURAN-2-YLFORMAMIDO)-2-HYDROXY-3-PHENYLPROPANOYL]OXY}-1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "OZLOKBVNWFMQFL-MHHARFCSSA-N", "inchi": "InChI=1S/C45H49NO15/c1-23-29(59-41(54)34(50)33(26-14-9-7-10-15-26)46-39(52)28-18-13-19-56-28)21-45(55)38(60-40(53)27-16-11-8-12-17-27)36-43(6,30(49)20-31-44(36,22-57-31)61-25(3)48)37(51)35(58-24(2)47)32(23)42(45,4)5/h7-19,29-31,33-36,38,49-50,55H,20-22H2,1-6H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6occc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3438611, "pref_name": "1-BIPHENYLYL-3-(4''-METHOXYPHENYL)-2-PROPEN-1-ONE", "inchikey": "MNESAXRIWTZNSF-CXUHLZMHSA-N", "inchi": "InChI=1S/C22H18O2/c1-24-21-14-7-17(8-15-21)9-16-22(23)20-12-10-19(11-13-20)18-5-3-2-4-6-18/h2-16H,1H3/b16-9+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)c3ccccc3)cc1"}, {"compound_id": 3431188, "pref_name": "TREMETONE", "inchikey": "UVYUUQGGBNKRFU-CYBMUJFWSA-N", "inchi": "InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1", "smiles": "CC(=C)[C@H]1Cc2cc(ccc2O1)C(=O)C"}, {"compound_id": 2128307, "pref_name": "SURAMIN", "inchikey": "FIAFUQMPZJWCLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)", "smiles": "Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1"}, {"compound_id": 3223971, "pref_name": "PROPANENITRILE, 3-[ETHYL[4-[[6-(METHYLSULFONYL)-2-BENZOTHIAZOLYL]AZO]PHENYL]AMINO]-", "inchikey": "FHWQRHRVFYUHRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N5O2S2/c1-3-24(12-4-11-20)15-7-5-14(6-8-15)22-23-19-21-17-10-9-16(28(2,25)26)13-18(17)27-19/h5-10,13H,3-4,12H2,1-2H3/b23-22+", "smiles": "CCN(CCC#N)c1ccc(cc1)N=Nc1nc2ccc(cc2s1)S(=O)(=O)C"}, {"compound_id": 3223486, "pref_name": "DESBROMOLEPTOPHOS", "inchikey": "HBGSTGQUUANUBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2O2PS/c1-16-18(19,11-5-3-2-4-6-11)17-13-9-10(14)7-8-12(13)15/h2-9H,1H3", "smiles": "CO[P](=S)(Oc1cc(Cl)ccc1Cl)c2ccccc2"}, {"compound_id": 3211277, "pref_name": "ETHYL 5-(PHENYLMETHOXY)-1H-INDOLE-2-CARBOXYLATE", "inchikey": "DCIFXYFKVKDOLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO3/c1-2-21-18(20)17-11-14-10-15(8-9-16(14)19-17)22-12-13-6-4-3-5-7-13/h3-11,19H,2,12H2,1H3", "smiles": "CCOC(=O)c1cc2c([nH]1)ccc(OCc1ccccc1)c2"}, {"compound_id": 3457416, "pref_name": "N'-(4-CHLOROBENZYLIDENE)-3-(2,5-DIMETHOXYPHENYL)ACRYLOHYDRAZIDE", "inchikey": "CIGSBCIJOLHRPQ-XWISFQRESA-N", "inchi": "InChI=1S/C18H17ClN2O3/c1-23-16-8-9-17(24-2)14(11-16)5-10-18(22)21-20-12-13-3-6-15(19)7-4-13/h3-12H,1-2H3,(H,21,22)/b10-5+,20-12+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)N\\N=C\\c2ccc(Cl)cc2)c1"}, {"compound_id": 3250799, "pref_name": "BIS[(1-OXOALLYL)AMINO]ACETIC ACID", "inchikey": "LVKKFNORSNCNPP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N2O4/c1-3-5(11)9-7(8(13)14)10-6(12)4-2/h3-4,7H,1-2H2,(H,9,11)(H,10,12)(H,13,14)", "smiles": "O=C(O)C(NC(=O)C=C)NC(=O)C=C"}, {"compound_id": 3239310, "pref_name": "2,4-BIS(4-HYDROXYPHENYL)-3-ETHYLHEXANE", "inchikey": "DUTFBSAKKUNBAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3", "smiles": "CCC(C(C)c1ccc(O)cc1)C(CC)c1ccc(O)cc1"}, {"compound_id": 2128024, "pref_name": "REMIFENTANIL", "inchikey": "ZTVQQQVZCWLTDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3", "smiles": "CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1"}, {"compound_id": 3249835, "pref_name": "N-[2-[(5-NITROTHIAZOL-2-YL)AZO]-5-[(PHENYLSULPHONYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "LMVIHKFPEMITLX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N6O5S2/c1-11(24)19-15-9-12(22-30(27,28)13-5-3-2-4-6-13)7-8-14(15)20-21-17-18-10-16(29-17)23(25)26/h2-10,22H,1H3,(H,19,24)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=NC=C(S2)[N+](=O)[O-])NS(=O)(=O)C=3C=CC=CC3)C"}, {"compound_id": 3203064, "pref_name": "2-METHYL-2,3,4,5,6,7,8,9,10,11,12,13-DODECAHYDRO-1H-CYCLOPENTA[12]ANNULENE", "inchikey": "CMHQGTXOGZJYPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28/c1-14-12-15-10-8-6-4-2-3-5-7-9-11-16(15)13-14/h14H,2-13H2,1H3", "smiles": "CC1CC2=C(C1)CCCCCCCCCC2"}, {"compound_id": 3220332, "pref_name": "4-(1-METHYLPROPYL)-2-NITROPHENOL", "inchikey": "GCDCKEORRIGZKI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO3/c1-3-7(2)8-4-5-10(12)9(6-8)11(13)14/h4-7,12H,3H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC(=CC=C1O)C(C)CC"}, {"compound_id": 3216567, "pref_name": "TOYOCAMYCIN", "inchikey": "XOKJUSAYZUAMGJ-WOUKDFQISA-N", "inchi": "InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1", "smiles": "c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N"}, {"compound_id": 3253277, "pref_name": "BUTANE-1,3-DITHIOL", "inchikey": "XMEPRJBZFCWFKN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3", "smiles": "SCCC(S)C"}, {"compound_id": 3431577, "pref_name": "CLOMAZONE", "inchikey": "KIEDNEWSYUYDSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3", "smiles": "CC1(C)CON(Cc2ccccc2Cl)C1=O"}, {"compound_id": 3221109, "pref_name": "HEXAHYDRO-1H-AZEPINE-2-PENTYLAMINE", "inchikey": "MPSFGRAGPXQWOM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24N2/c12-9-5-1-3-7-11-8-4-2-6-10-13-11/h11,13H,1-10,12H2", "smiles": "NCCCCCC1NCCCCC1"}, {"compound_id": 3452164, "pref_name": "4-{4-[2-AMINO-6-(2-HYDROXY-PHENYL)-PYRIMIDIN-4-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "YWPIEKYZQZFWBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N4O3/c26-25-28-19(13-20(29-25)17-5-1-3-7-22(17)30)15-9-11-16(12-10-15)27-21-14-24(31)32-23-8-4-2-6-18(21)23/h1-14,27,30H,(H2,26,28,29)", "smiles": "Nc1nc(cc(n1)c2ccccc2O)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3443101, "pref_name": "2-[N-(4-NITROBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(2,3-DICHLOROPIPERAZINE-1-YL)METHANONE", "inchikey": "MSUZTFPOEONGOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N6O3S/c18-13-14(19)24(8-7-20-13)16(26)9-3-2-6-21-15(9)23-17-22-12-10(25(27)28)4-1-5-11(12)29-17/h1-6,13-14,20H,7-8H2,(H,21,22,23)", "smiles": "[O-][N+](=O)c1cccc2sc(Nc3ncccc3C(=O)N4CCNC(Cl)C4Cl)nc12"}, {"compound_id": 2318676, "pref_name": "QUININE BISULFATE", "inchikey": "AMEXZRFCGITZNZ-HZQSTTLBSA-N", "inchi": "InChI=1S/C20H24N2O2.2H2O4S/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;2*1-5(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*(H2,1,2,3,4)/t13-,14-,19-,20+;;/m0../s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O.O=S(=O)(O)O"}, {"compound_id": 2322202, "pref_name": "RIPASUDIL", "inchikey": "QSKQVZWVLOIIEV-NSHDSACASA-N", "inchi": "InChI=1S/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/t11-/m0/s1", "smiles": "C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12"}, {"compound_id": 3242128, "pref_name": "PERACLOPONE", "inchikey": "IAKCDZCRAWGHFD-YDZHTSKRSA-N", "inchi": "InChI=1S/C20H23Cl2N3O2/c21-17-7-5-16(6-8-17)13-23-27-15-18(26)14-24-9-11-25(12-10-24)20-4-2-1-3-19(20)22/h1-8,13,18,26H,9-12,14-15H2/b23-13+", "smiles": "OC(CON=Cc1ccc(Cl)cc1)CN2CCN(CC2)c3ccccc3Cl"}, {"compound_id": 3217611, "pref_name": "DISODIUM 2-[[4-[[2-HYDROXY-5-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AMINO]-5-NITROBENZENESULPHONATE", "inchikey": "OFIKJWLVHDMOMC-UHFFFAOYSA-L", "inchi": "InChI=1/C24H18N6O11S2.2Na/c31-22-10-5-16(26-20-9-7-18(30(34)35)13-24(20)43(39,40)41)11-21(22)28-27-15-3-1-14(2-4-15)25-19-8-6-17(29(32)33)12-23(19)42(36,37)38;;/h1-13,25-26,31H,(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC3=CC(=CC=C3O)NC4=CC=C(C=C4S(=O)(=O)[O-])[N+](=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3437401, "pref_name": "2-(8-CHLORO-4-OXO-3-(2,3,4-TRIMETHOXYBENZYLIDENE)-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "FYZGHMAIRYCWPB-UKTHLTGXSA-N", "inchi": "InChI=1S/C21H20ClNO6/c1-27-16-8-7-12(20(28-2)21(16)29-3)9-13-10-23(11-17(24)25)18-14(19(13)26)5-4-6-15(18)22/h4-9H,10-11H2,1-3H3,(H,24,25)/b13-9+", "smiles": "COc1ccc(\\C=C\\2/CN(CC(=O)O)c3c(Cl)cccc3C2=O)c(OC)c1OC"}, {"compound_id": 3230845, "pref_name": "1,3-BENZENEDISULFONIC ACID, 4-[BIS(2,3,6,7-TETRAHYDRO-8-HYDROXY-1H,5H-BENZO[IJ]QUINOLIZIN-9-YL)METHYL]-", "inchikey": "QIVGPQXLZYCSEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H34N2O8S2/c34-30-22-7-3-13-32-11-1-5-18(28(22)32)15-24(30)27(21-10-9-20(42(36,37)38)17-26(21)43(39,40)41)25-16-19-6-2-12-33-14-4-8-23(29(19)33)31(25)35/h9-10,15-17,27,34-35H,1-8,11-14H2,(H,36,37,38)(H,39,40,41)", "smiles": "Oc1c2CCCN3CCCc(cc1C(c1cc4c5N(CCC4)CCCc5c1O)c1c(cc(cc1)S(=O)(=O)O)S(=O)(=O)O)c23"}, {"compound_id": 3460566, "pref_name": "N-(6-CHLOROBENZO[D]THIAZOL-2-YL)-5-PHENYL-1,3,4-OXADIAZOL-2-AMINE", "inchikey": "MVJPDXAPMSOZLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClN4OS/c16-10-6-7-11-12(8-10)22-15(17-11)18-14-20-19-13(21-14)9-4-2-1-3-5-9/h1-8H,(H,17,18,20)", "smiles": "Clc1ccc2nc(Nc3oc(nn3)c4ccccc4)sc2c1"}, {"compound_id": 3449907, "pref_name": "RAC-(E)-2-(2-((1-(4-(DIFLUOROMETHOXY)PHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "UWZDKQONLGSVRZ-ZMOGYAJESA-N", "inchi": "InChI=1S/C20H22F2N2O4/c1-13(14-8-10-16(11-9-14)28-20(21)22)24-27-12-15-6-4-5-7-17(15)18(26-3)19(25)23-2/h4-11,18,20H,12H2,1-3H3,(H,23,25)/b24-13+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccc(OC(F)F)cc2"}, {"compound_id": 3236636, "pref_name": "C13 ALCOHOL, 2 EO, 4 PO", "inchikey": "JPOLQIWKWHRGPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60O7/c1-6-7-8-9-10-11-12-13-14-15-16-18-32-22-26(2)34-24-28(4)36-25-29(5)35-23-27(3)33-21-20-31-19-17-30/h26-30H,6-25H2,1-5H3", "smiles": "CCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCCOCCO)C)C"}, {"compound_id": 3236433, "pref_name": "1,1,2,2-TETRAFLUORO-2-[(1,1,1,2,3,3-HEXAFLUORO-3-HYDROXYPROPAN-2-YL)OXY]ETHANE-1-SULFONIC ACID", "inchikey": "OGSIMMYBSZDLSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2F10O5S/c6-1(2(7,8)9,3(10,11)16)20-4(12,13)5(14,15)21(17,18)19/h16H,(H,17,18,19)", "smiles": "OC(F)(F)C(F)(OC(F)(F)C(F)(F)S(O)(=O)=O)C(F)(F)F"}, {"compound_id": 3228534, "pref_name": "PROMETRYN", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)", "smiles": "CC(C)NC1=NC(=NC(=N1)SC)NC(C)C"}, {"compound_id": 3435960, "pref_name": "N-(2-METHOXYPHENYL)-N'-[4-(4-NITROPHENYL)-1,3-THIAZOL-2-YL]-1,3,4-THIADIAZOLE-2,5-DIAMINE", "inchikey": "ZVQUAFUJWIHFID-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N6O3S2/c1-27-15-5-3-2-4-13(15)19-17-22-23-18(29-17)21-16-20-14(10-28-16)11-6-8-12(9-7-11)24(25)26/h2-10H,1H3,(H,19,22)(H,20,21,23)", "smiles": "COc1ccccc1Nc2nnc(Nc3nc(cs3)c4ccc(cc4)[N+](=O)[O-])s2"}, {"compound_id": 3443170, "pref_name": "3-HYDROXY-4-(2-HYDROXY-3-METHOXYBENZYLIDENEAMINO)NAPHTHALENE-1-SULFONIC ACID", "inchikey": "BBEFMTYZQSXGRN-VXLYETTFSA-N", "inchi": "InChI=1S/C18H15NO6S/c1-25-15-8-4-5-11(18(15)21)10-19-17-13-7-3-2-6-12(13)16(9-14(17)20)26(22,23)24/h2-10,20-21H,1H3,(H,22,23,24)/b19-10+", "smiles": "COc1cccc(\\C=N\\c2c(O)cc(c3ccccc23)S(=O)(=O)O)c1O"}, {"compound_id": 3456707, "pref_name": "1,1,1-TRIFLUORO-3-(NONYLTHIO)PROPAN-2-ONE", "inchikey": "YZKRQQCMCVMMSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21F3OS/c1-2-3-4-5-6-7-8-9-17-10-11(16)12(13,14)15/h2-10H2,1H3", "smiles": "CCCCCCCCCSCC(=O)C(F)(F)F"}, {"compound_id": 2126146, "pref_name": "CARDIOPET", "inchikey": "DDTRZLZETKPBPQ-GARXDOFDSA-N", "inchi": "InChI=1S/C18H33FO2/c1-2-3-4-5-6-7-11-17(19)12-9-8-10-15-13-16(15)14-18(20)21/h15-17H,2-14H2,1H3,(H,20,21)/t15-,16+,17?/m1/s1", "smiles": "CCCCCCCCC(F)CCCC[C@@H]1C[C@H]1CC(=O)O"}, {"compound_id": 3258815, "pref_name": "[4-[2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY]-3-HYDROXYPHENYL]ACETAMIDE (ATENOLOL MET 9 - 280)", "inchikey": "RYNASJKPXMIYQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-13-4-3-10(5-12(13)18)6-14(15)19/h3-5,9,11,16-18H,6-8H2,1-2H3,(H2,15,19)", "smiles": "O(c1c(O)cc(CC(N)=O)cc1)CC(CNC(C)C)O"}, {"compound_id": 3235870, "pref_name": "3,7-DIMETHYLOCTA-3,6-DIENOIC ACID", "inchikey": "LYZWBENYAKKYLM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5-6H,4,7H2,1-3H3,(H,11,12)", "smiles": "O=C(O)CC(=CCC=C(C)C)C"}, {"compound_id": 3244037, "pref_name": "(S)-A-AMINO-N-2-NAPHTHYL-1H-IMIDAZOLE-4-PROPIONAMIDE", "inchikey": "DKDILZBBFKZMRO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)", "smiles": "O=C(NC=1C=CC=2C=CC=CC2C1)C(N)CC=3N=CNC3"}, {"compound_id": 3201819, "pref_name": "1,2,3-BENZOTRIAZIN-4(1H)-ONE", "inchikey": "DMSSTTLDFWKBSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)", "smiles": "O=c1nn[nH]c2c1cccc2"}, {"compound_id": 3453996, "pref_name": "4-(PENTYLOXY)BENZIMIDAMIDE HYDROCHLORIDE", "inchikey": "RWWGTKHNYULAJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O.ClH/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14;/h5-8H,2-4,9H2,1H3,(H3,13,14);1H", "smiles": "Cl.CCCCCOc1ccc(cc1)C(=N)N"}, {"compound_id": 3441283, "pref_name": "2-(4-CHLORO-2-FLUORO-5-ISOPROPOXYPHENYL)-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "VKVNUKCSFHAYTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClFNO2/c1-10(2)22-16-8-15(14(19)7-13(16)18)20-9-11-5-3-4-6-12(11)17(20)21/h7-8,10H,3-6,9H2,1-2H3", "smiles": "CC(C)Oc1cc(N2CC3=C(CCCC3)C2=O)c(F)cc1Cl"}, {"compound_id": 3457993, "pref_name": "2'-HYDROXY-4,4',6'-TRIISOPRENYLOXYCHALCONE", "inchikey": "RLTSMNGOBWAQRU-FMIVXFBMSA-N", "inchi": "InChI=1S/C29H34O5/c1-20(2)13-15-32-24-10-7-23(8-11-24)9-12-26(30)29-27(31)17-25(34-19-22(5)6)18-28(29)33-16-14-21(3)4/h7-14,17-19,31H,15-16H2,1-6H3/b12-9+", "smiles": "CC(=CCOc1ccc(\\C=C\\C(=O)c2c(O)cc(OC=C(C)C)cc2OCC=C(C)C)cc1)C"}, {"compound_id": 3442809, "pref_name": "N-(6-CHLORO-2-METHOXY-ACRIDIN-9-YL)-N'-[3-(6-CHLORO-2-METHOXY-ACRIDIN-9-YLAMINO)-PROPYL]-PROPANE-1,3-DIAMINE TRIS(TRIFLUOROACETATE)", "inchikey": "HFLVLMFLGOBXDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H33Cl2N5O2.3C2HF3O2/c1-42-23-7-11-29-27(19-23)33(25-9-5-21(35)17-31(25)40-29)38-15-3-13-37-14-4-16-39-34-26-10-6-22(36)18-32(26)41-30-12-8-24(43-2)20-28(30)34;3*3-2(4,5)1(6)7/h5-12,17-20,37H,3-4,13-16H2,1-2H3,(H,38,40)(H,39,41);3*(H,6,7)", "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46)c2c1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F"}, {"compound_id": 3234935, "pref_name": "1-[2-(SULPHONATOOXY)ETHYL]PYRIDINIUM", "inchikey": "VUOQDVJCGIRTJN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO4S/c9-13(10,11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "O=S(=O)([O-])OCC[N+]=1C=CC=CC1"}, {"compound_id": 3459747, "pref_name": "2-METHYL-2-PHENYL-1,3,4-OXADIAZINAN-5-ONE", "inchikey": "RGYSKVDHQNRVIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2/c1-10(8-5-3-2-4-6-8)12-11-9(13)7-14-10/h2-6,12H,7H2,1H3,(H,11,13)", "smiles": "CC1(NNC(=O)CO1)c2ccccc2"}, {"compound_id": 3192910, "pref_name": "2,2'-AZOBIS(1,3-DIMETHYLBUTYL) DIACETATE", "inchikey": "DCUPDSXPDMGCHV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30N2O4/c1-9(2)15(11(5)21-13(7)19)17-18-16(10(3)4)12(6)22-14(8)20/h9-12,15-16H,1-8H3", "smiles": "O=C(OC(C)C(N=NC(C(OC(=O)C)C)C(C)C)C(C)C)C"}, {"compound_id": 3224817, "pref_name": "3,7-DIMETHYLOCTA-1,3,7-TRIENE", "inchikey": "XJPBRODHZKDRCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+", "smiles": "CC(=C)CC/C=C(C)/C=C"}, {"compound_id": 2320243, "pref_name": "FURAPREVIR", "inchikey": "GZRNOYTVBWWFLJ-NTPALUMKSA-N", "inchi": "InChI=1S/C47H56N6O10S/c1-28(2)60-32-21-19-29(20-22-32)40-49-38-34-16-11-12-18-37(34)63-39(38)42(50-40)61-33-25-36-41(54)51-47(44(56)52-64(58,59)46(3)23-24-46)26-30(47)13-7-5-4-6-8-17-35(43(55)53(36)27-33)48-45(57)62-31-14-9-10-15-31/h7,11-13,16,18-22,28,30-31,33,35-36H,4-6,8-10,14-15,17,23-27H2,1-3H3,(H,48,57)(H,51,54)(H,52,56)/b13-7-/t30-,33-,35+,36+,47-/m1/s1", "smiles": "CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1"}, {"compound_id": 3254240, "pref_name": "EDIFENPHOS", "inchikey": "AWZOLILCOUMRDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3", "smiles": "CCOP(=O)(Sc1ccccc1)Sc1ccccc1"}, {"compound_id": 3209947, "pref_name": "1-(CARBOXYMETHYL)-1-(2-HYDROXYETHYL)-4-(PERFLUORO-1-OXODECYL)PIPERAZINIUM", "inchikey": "XZONSUWWBDTFJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15F19N2O4/c19-10(20,9(43)38-1-3-39(4-2-38,5-6-40)7-8(41)42)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)37/h40H,1-7H2", "smiles": "C1C[N+](CCN1C(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCO)CC(=O)[O-]"}, {"compound_id": 3459307, "pref_name": "4-((5-METHOXY-2-PHENYL-1H-INDOL-3-YL)(5-METHYL-2-PHENYL-1H-INDOL-3-YL)METHYL)-3-METHYL-1HPYRAZOL-5(4H)-ONE", "inchikey": "LTTPABZYUPJTFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H30N4O2/c1-20-14-16-27-25(18-20)30(33(36-27)22-10-6-4-7-11-22)32(29-21(2)38-39-35(29)40)31-26-19-24(41-3)15-17-28(26)37-34(31)23-12-8-5-9-13-23/h4-19,29,32,36-37H,1-3H3,(H,39,40)", "smiles": "COc1ccc2[nH]c(c3ccccc3)c(C(C4C(=O)NN=C4C)c5c([nH]c6ccc(C)cc56)c7ccccc7)c2c1"}, {"compound_id": 3238885, "pref_name": "1,1'-OXYBIS(DECYLBENZENE)", "inchikey": "VQTHOVRCXYJWMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H50O/c1-3-5-7-9-11-13-15-18-22-29-26-27-32(33-31-24-20-17-21-25-31)28-30(29)23-19-16-14-12-10-8-6-4-2/h17,20-21,24-28H,3-16,18-19,22-23H2,1-2H3", "smiles": "CCCCCCCCCCc1ccc(Oc2ccccc2)cc1CCCCCCCCCC"}, {"compound_id": 3224074, "pref_name": "5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-7-YL 2-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE", "inchikey": "VCCNKWWXYVWTLT-CYZBKYQRSA-N", "inchi": "InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1", "smiles": "CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O"}, {"compound_id": 3257960, "pref_name": "3-(3,4-DIMETHOXYPHENYL)-2-METHYL-6-OXOHEXANE-3-CARBONITRILE", "inchikey": "WANYSCJGLCSVDW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H21NO3/c1-12(2)16(11-17,8-5-9-18)13-6-7-14(19-3)15(10-13)20-4/h6-7,9-10,12H,5,8H2,1-4H3", "smiles": "N#CC(C1=CC=C(OC)C(OC)=C1)(CCC=O)C(C)C"}, {"compound_id": 2123537, "pref_name": "CORTISONE ACETATE", "inchikey": "ITRJWOMZKQRYTA-RFZYENFJSA-N", "inchi": "InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C"}, {"compound_id": 3446734, "pref_name": "ETHYL 4-(2-(6-METHYLPYRIDIN-3-YLOXY)BUTOXY)BENZOATE", "inchikey": "JHCYJYNSSVBFDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO4/c1-4-16(24-18-9-6-14(3)20-12-18)13-23-17-10-7-15(8-11-17)19(21)22-5-2/h6-12,16H,4-5,13H2,1-3H3", "smiles": "CCOC(=O)c1ccc(OCC(CC)Oc2ccc(C)nc2)cc1"}, {"compound_id": 3231742, "pref_name": "C.I. VAT BROWN 3", "inchikey": "AAKMSGQPNUGLAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H23N3O6/c46-37-24-14-7-8-15-25(24)38(47)34-33(37)30(44-42(51)22-12-5-2-6-13-22)20-28-23-18-19-27-32(35(23)45-36(28)34)40(49)26-16-9-17-29(31(26)39(27)48)43-41(50)21-10-3-1-4-11-21/h1-20,45H,(H,43,50)(H,44,51)", "smiles": "O=C(Nc1cc2c([nH]c3c2ccc2c3C(=O)c3cccc(NC(=O)c4ccccc4)c3C2=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1"}, {"compound_id": 3226036, "pref_name": "3-BUTEN-2-ONE, 4-(4-METHOXYPHENYL)-", "inchikey": "WRRZKDVBPZBNJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+", "smiles": "COc1ccc(/C=C/C(=O)C)cc1"}, {"compound_id": 3260722, "pref_name": "(2-HYDROXYETHYL) HYDROGEN SUCCINATE", "inchikey": "DPIASIXITIGMOO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O5/c7-3-4-11-6(10)2-1-5(8)9/h7H,1-4H2,(H,8,9)", "smiles": "O=C(O)CCC(=O)OCCO"}, {"compound_id": 3261638, "pref_name": "THIOPHENE, TETRAIODO-", "inchikey": "VWDOXSASHQWCRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4I4S/c5-1-2(6)4(8)9-3(1)7", "smiles": "Ic1c(I)c(I)c(I)s1"}, {"compound_id": 3246781, "pref_name": "3-CHLORO-4-MORPHOLINO-1,2,5-THIADIAZOLE", "inchikey": "LAUCCQWGVCJGFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClN3OS/c7-5-6(9-12-8-5)10-1-3-11-4-2-10/h1-4H2", "smiles": "Clc1nsnc1N1CCOCC1"}, {"compound_id": 3238544, "pref_name": "BULNESOL", "inchikey": "LGOFSGDSFQNIAT-SCRDCRAPSA-N", "inchi": "InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h11-12,14,16H,5-9H2,1-4H3/t11-,12+,14-/m0/s1", "smiles": "C[C@H]1CCC2=C(C)CC[C@H](C[C@@H]12)C(C)(C)O"}, {"compound_id": 3452606, "pref_name": "2-{4-[1-(4-CHLOROBENZOYL)-3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-5-PYRAZOLYL]-2-METHOXYPHENOXY}ACETIC ACID", "inchikey": "FZDUMKHFJZNGRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl2N2O5/c1-33-23-12-17(6-11-22(23)34-14-24(30)31)21-13-20(15-2-7-18(26)8-3-15)28-29(21)25(32)16-4-9-19(27)10-5-16/h2-12,21H,13-14H2,1H3,(H,30,31)", "smiles": "COc1cc(ccc1OCC(=O)O)C2CC(=NN2C(=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3437873, "pref_name": "6-(3-FLUOROBENZYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "QOUQUZQZTYFBJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11FN4O/c17-12-4-1-3-11(7-12)9-22-15-6-2-5-14-13(15)8-18-16-19-10-20-21(14)16/h1-8,10H,9H2", "smiles": "Fc1cccc(COc2cccc3c2cnc4ncnn34)c1"}, {"compound_id": 3262383, "pref_name": "ROSMARINIC ACID", "inchikey": "DOUMFZQKYFQNTF-ZZXKWVIFSA-N", "inchi": "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1", "smiles": "OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc(O)c(O)c2"}, {"compound_id": 3224826, "pref_name": "AG7088", "inchikey": "CAYJBRBGZBCZKO-BHGBQCOSSA-N", "inchi": "InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1", "smiles": "CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1"}, {"compound_id": 3203960, "pref_name": "BIS(4-METHYLOCTYL) PHTHALATE", "inchikey": "YWWKENIVKIAFNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-5-7-13-21(3)15-11-19-29-25(27)23-17-9-10-18-24(23)26(28)30-20-12-16-22(4)14-8-6-2/h9-10,17-18,21-22H,5-8,11-16,19-20H2,1-4H3", "smiles": "O=C(OCCCC(C)CCCC)C=1C=CC=CC1C(=O)OCCCC(C)CCCC"}, {"compound_id": 3248592, "pref_name": "5,5'-SULPHINYLBISRESORCINOL", "inchikey": "QGUGHEPTGGWCBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O5S/c13-7-1-8(14)4-11(3-7)18(17)12-5-9(15)2-10(16)6-12/h1-6,13-16H", "smiles": "Oc1cc(cc(O)c1)S(=O)c1cc(O)cc(O)c1"}, {"compound_id": 2321596, "pref_name": "GOSSYPOL ACETIC ACID", "inchikey": "LJKDPUCDUDLUOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H42O14/c1-17(2)31-27-13-19(5)33(39(53-23(9)47)35(27)29(15-43)37(51-21(7)45)41(31)55-25(11)49)34-20(6)14-28-32(18(3)4)42(56-26(12)50)38(52-22(8)46)30(16-44)36(28)40(34)54-24(10)48/h13-18H,1-12H3", "smiles": "CC(=O)Oc1c(OC(C)=O)c(C=O)c2c(OC(C)=O)c(-c3c(C)cc4c(C(C)C)c(OC(C)=O)c(OC(C)=O)c(C=O)c4c3OC(C)=O)c(C)cc2c1C(C)C"}, {"compound_id": 3232459, "pref_name": "1-OLEOYL LYSOPHOSPHATIDYLCHOLINE", "inchikey": "YAMUFBLWGFFICM-SEYXRHQNSA-O", "inchi": "InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCC(O)CO[P]([O-])(=O)OCC[N+](C)(C)C"}, {"compound_id": 3208772, "pref_name": "ALPHA,ALPHA-BIS(4-(DIETHYLAMINO)PHENYL)-4-((4-ETHOXYPHENYL)AMINO)NAPHTHALENE-1-METHANOL", "inchikey": "ZINZGONCUCSXAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H45N3O2/c1-6-41(7-2)32-21-15-29(16-22-32)39(43,30-17-23-33(24-18-30)42(8-3)9-4)37-27-28-38(36-14-12-11-13-35(36)37)40-31-19-25-34(26-20-31)44-10-5/h11-28,40,43H,6-10H2,1-5H3", "smiles": "CCOC1=CC=C(NC2=CC=C(C3=CC=CC=C23)C(O)(C2=CC=C(C=C2)N(CC)CC)C2=CC=C(C=C2)N(CC)CC)C=C1"}, {"compound_id": 3458035, "pref_name": "1-(4-NITROBENZYL)-3-{(BIS(2-CHLOROETHYL)AMINO)CARBAMOYL}-1,4-DIHYDROPYRIDINE", "inchikey": "HYSIZEVUWDILHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19Cl2N3O3/c18-7-10-21(11-8-19)17(23)15-2-1-9-20(13-15)12-14-3-5-16(6-4-14)22(24)25/h1,3-6,9,13H,2,7-8,10-12H2", "smiles": "[O-][N+](=O)c1ccc(CN2C=CCC(=C2)C(=O)N(CCCl)CCCl)cc1"}, {"compound_id": 3446860, "pref_name": "3,5-DICHLORO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-4-METHYLPYRIDIN-2-AMINE", "inchikey": "JKPIDASMRMDKJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl3F3N4O4/c1-4-6(14)3-20-12(8(4)15)21-10-7(22(24)25)2-5(13(17,18)19)9(16)11(10)23(26)27/h2-3H,1H3,(H,20,21)", "smiles": "Cc1c(Cl)cnc(Nc2c(cc(c(Cl)c2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])c1Cl"}, {"compound_id": 3442588, "pref_name": "5-BENZYL-7-(2-CHLORO-PHENYL)-4,4-DIOXO-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "ROODKBHYPFLEDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN2O3S2/c19-14-8-4-5-9-15(14)21-16-11-25-12-17(16)26(23,24)20(18(21)22)10-13-6-2-1-3-7-13/h1-9,11-12H,10H2", "smiles": "Clc1ccccc1N2C(=O)N(Cc3ccccc3)S(=O)(=O)c4cscc24"}, {"compound_id": 3445239, "pref_name": "1-(4-(TRIFLUOROMETHYL)PHENOXY)-3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PIPERIDIN-1-YL)PROPAN-2-OL", "inchikey": "NQYQMFACJMVZFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23F6NO3/c23-21(24,25)15-1-5-18(6-2-15)31-14-17(30)13-29-11-9-20(10-12-29)32-19-7-3-16(4-8-19)22(26,27)28/h1-8,17,20,30H,9-14H2", "smiles": "OC(COc1ccc(cc1)C(F)(F)F)CN2CCC(CC2)Oc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3457298, "pref_name": "2,5-DICHLORO-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "HHGYGSZRHUBDTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2N5O4S/c1-23-9-6-16-13(24-2)20-11(9)17-12(18-20)19-25(21,22)10-5-7(14)3-4-8(10)15/h3-6H,1-2H3,(H,18,19)", "smiles": "COc1cnc(OC)n2nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc12"}, {"compound_id": 3206706, "pref_name": "PENTANOIC ACID, 2-METHYL-, BUTYL ESTER", "inchikey": "FMVUGLMJUHFPSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-4-6-8-12-10(11)9(3)7-5-2/h9H,4-8H2,1-3H3", "smiles": "CCCCOC(=O)C(C)CCC"}, {"compound_id": 3455976, "pref_name": "3-METHYL-4-NITROPHENYL PHENYLCARBAMATE", "inchikey": "ZJNVFBXHSDXFSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O4/c1-10-9-12(7-8-13(10)16(18)19)20-14(17)15-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,17)", "smiles": "Cc1cc(OC(=O)Nc2ccccc2)ccc1[N+](=O)[O-]"}, {"compound_id": 3240325, "pref_name": "2-(6-METHYL-2-QUINOLYL)-1H-INDENE-1,3(2H)-DIONE", "inchikey": "VAIIGTVFJAYEKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13NO2/c1-11-6-8-15-12(10-11)7-9-16(20-15)17-18(21)13-4-2-3-5-14(13)19(17)22/h2-10,17H,1H3", "smiles": "Cc1cc2ccc(nc2cc1)C1C(=O)c2ccccc2C1=O"}, {"compound_id": 3257411, "pref_name": "1-[N-[(PHENYLMETHOXY)CARBONYL]-L-PHENYLALANYL]-L-PROLINE", "inchikey": "SLQMUASKUOLVIO-OALUTQOASA-N", "inchi": "InChI=1/C22H24N2O5/c25-20(24-13-7-12-19(24)21(26)27)18(14-16-8-3-1-4-9-16)23-22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,28)(H,26,27)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)N2CCCC2C(=O)O)CC=3C=CC=CC3"}, {"compound_id": 3208548, "pref_name": "2-ISOPROPYLAMINO-4-METHYLBENZONITRILE", "inchikey": "HVKRBGJBJXDAGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2/c1-8(2)13-11-6-9(3)4-5-10(11)7-12/h4-6,8,13H,1-3H3", "smiles": "CC(C)Nc1c(ccc(C)c1)C#N"}, {"compound_id": 3235129, "pref_name": "JACOLINE", "inchikey": "FMWJEBGSMAOQNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3", "smiles": "CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)O)O"}, {"compound_id": 3440187, "pref_name": "DIFTRIFMEOURON-S-METHOMYL", "inchikey": "QKOKKPMPCOCMKN-LUOAPIJWSA-N", "inchi": "InChI=1S/C20H17F5N4O5S2/c1-11(35-3)27-34-19(32)28(2)36-29(12-7-9-13(10-8-12)33-20(23,24)25)18(31)26-17(30)16-14(21)5-4-6-15(16)22/h4-10H,1-3H3,(H,26,30,31)/b27-11+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(OC(F)(F)F)cc2)\\C"}, {"compound_id": 3220001, "pref_name": "4-FLUOROTHIOBENZAMIDE", "inchikey": "VQFOHZWOKJQOGO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)", "smiles": "FC1=CC=C(C=C1)C(=S)N"}, {"compound_id": 3438008, "pref_name": "4-(4-ISOPROPYLPHENYL)-2-(3-METHYLBENZYLTHIO)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "YDRBSINVDKYSAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3OS/c1-14(2)17-7-9-18(10-8-17)20-19(12-23)21(26)25-22(24-20)27-13-16-6-4-5-15(3)11-16/h4-11,14H,13H2,1-3H3,(H,24,25,26)", "smiles": "CC(C)c1ccc(cc1)C2=C(C#N)C(=O)NC(=N2)SCc3cccc(C)c3"}, {"compound_id": 3202486, "pref_name": "IN-MM671", "inchikey": "UQWLSCVKSAZQLB-UHFFFAOYSA-N", "smiles": "CCCN1C(=O)C2=C(C=CC=C2)N=C1OCCC"}, {"compound_id": 3455912, "pref_name": "N,N'-(3,3'-(DECANE-1,10-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "BAGKOBAZPHKDPG-DENOHBPFSA-N", "inchi": "InChI=1S/C28H38Cl2N10O4/c29-25-11-9-23(19-31-25)21-37-17-15-35(27(37)33-39(41)42)13-7-5-3-1-2-4-6-8-14-36-16-18-38(28(36)34-40(43)44)22-24-10-12-26(30)32-20-24/h9-12,19-20H,1-8,13-18,21-22H2/b33-27-,34-28+", "smiles": "[O-][N+](=O)\\N=C/1\\N(CCCCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3217964, "pref_name": "CHOLEST-5-EN-3\u00df-YL ISOVALERATE", "inchikey": "HWVAWHHNNDOXDU-PTHRTHQKSA-N", "inchi": "InChI=1/C32H54O2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(33)19-22(3)4)15-17-31(24,6)29(26)16-18-32(27,28)7/h11,21-23,25-29H,8-10,12-20H2,1-7H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CC(C)C"}, {"compound_id": 3202402, "pref_name": "O-BENZYL-D-SERINE", "inchikey": "IDGQXGPQOGUGIX-SECBINFHSA-N", "inchi": "InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1", "smiles": "N[C@H](COCc1ccccc1)C(=O)O"}, {"compound_id": 3453918, "pref_name": "METHYL 2-(3-((2-ETHYLPHENOXY)METHYL)PHENYL)-2-METHOXYACETATE", "inchikey": "KPEWEAQTKNMVTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O4/c1-4-15-9-5-6-11-17(15)23-13-14-8-7-10-16(12-14)18(21-2)19(20)22-3/h5-12,18H,4,13H2,1-3H3", "smiles": "CCc1ccccc1OCc2cccc(c2)C(OC)C(=O)OC"}, {"compound_id": 3437969, "pref_name": "PROPYL 3-(3,4-DIMETHOXYPHENYL)-2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)ACRYLATE", "inchikey": "JQASOANYWFFRAG-LFVJCYFKSA-N", "inchi": "InChI=1S/C30H29NO7S/c1-4-15-37-29(33)24(16-20-7-14-25(35-2)26(17-20)36-3)21-8-12-23(13-9-21)38-22-10-5-19(6-11-22)18-27-28(32)31-30(34)39-27/h5-14,16-17,27H,4,15,18H2,1-3H3,(H,31,32,34)/b24-16+", "smiles": "CCCOC(=O)\\C(=C\\c1ccc(OC)c(OC)c1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3449734, "pref_name": "O-ISOBUTYL-N-(2-(4-PHENOXYPHENOXY)ETHYL)HYDROXYLAMINE", "inchikey": "DEDJAQIARWQQIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3/c1-15(2)14-21-19-12-13-20-16-8-10-18(11-9-16)22-17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3", "smiles": "CC(C)CONCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3225918, "pref_name": "TRISODIUM 5,8-BIS[(2,6-DIETHYL-4-METHYL-3-SULPHONATOPHENYL)AMINO]-9,10-DIHYDRO-1,4-DIHYDROXY-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "GWRVNGCWBZYRAZ-UHFFFAOYSA-K", "inchi": "InChI=1/C36H38N2O13S3.3Na/c1-7-18-13-16(5)35(53(46,47)48)20(9-3)30(18)37-22-11-12-23(38-31-19(8-2)14-17(6)36(21(31)10-4)54(49,50)51)27-26(22)33(41)28-24(39)15-25(52(43,44)45)32(40)29(28)34(27)42;;;/h11-15,37-40H,7-10H2,1-6H3,(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1C2=C(O)C=C(C(O)=C2C(=O)C=3C(=CC=C(NC=4C(=CC(=C(C4CC)S(=O)(=O)[O-])C)CC)C13)NC=5C(=CC(=C(C5CC)S(=O)(=O)[O-])C)CC)S(=O)(=O)[O-]"}, {"compound_id": 3225216, "pref_name": "HEPTYL (9Z,12Z,15Z)-9,12,15-OCTADECATRIENOATE", "inchikey": "CZTWVENJLWKPDK-LNCSVHMCSA-N", "inchi": "InChI=1/C25H44O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25(26)27-24-22-20-8-6-4-2/h5,7,10-11,13-14H,3-4,6,8-9,12,15-24H2,1-2H3", "smiles": "O=C(OCCCCCCC)CCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 3459000, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-((S)-2-MERCAPTO-4-METHYLPENTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "VSWMKFWTWGIJGV-WCSIJFPASA-N", "inchi": "InChI=1S/C27H34N2O4S/c1-18(2)16-23(34)24(30)29-27(14-6-7-15-27)26(33)28-22(25(31)32)17-19-10-12-21(13-11-19)20-8-4-3-5-9-20/h3-5,8-13,18,22-23,34H,6-7,14-17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t22?,23-/m0/s1", "smiles": "CC(C)C[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 3430123, "pref_name": "5-HEXYL-2-(PYRIDIN-2-YLOXY)PHENOL", "inchikey": "GGLAALKBNDMDTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO2/c1-2-3-4-5-8-14-10-11-16(15(19)13-14)20-17-9-6-7-12-18-17/h6-7,9-13,19H,2-5,8H2,1H3", "smiles": "CCCCCCc1ccc(Oc2ccccn2)c(O)c1"}, {"compound_id": 3237420, "pref_name": "ETHYL 3-METHYL-4-OXO-2-BUTENOATE", "inchikey": "YLFXEUMFBVGYEL-GQCTYLIASA-N", "inchi": "InChI=1S/C7H10O3/c1-3-10-7(9)4-6(2)5-8/h4-5H,3H2,1-2H3/b6-4+", "smiles": "CCOC(=O)C=C(/C)C=O"}, {"compound_id": 3249351, "pref_name": "GAMMA-RESORCYLIC ACID, 4-METHYL-", "inchikey": "YBZAVRDNSPUMFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3,9-10H,1H3,(H,11,12)", "smiles": "Cc1cc(O)c(C(=O)O)c(O)c1"}, {"compound_id": 3204538, "pref_name": "4-PENTENOIC ACID, ETHYL ESTER", "inchikey": "PTVSRINJXWDIKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h3H,1,4-6H2,2H3", "smiles": "CCOC(=O)CCC=C"}, {"compound_id": 3439649, "pref_name": "2-[{(P-ANISYL)AMINO}METHYL]-8-PHENYL-PYRAZOLO[3,4-D][1,3,4]THIADIAZOLO[3,2-A]PYRIMIDIN-4(1H)-ONE", "inchikey": "RRKBBHYQDPAENW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N6O2S/c1-28-15-9-7-13(8-10-15)21-12-17-24-26-19(27)16-11-22-25(14-5-3-2-4-6-14)18(16)23-20(26)29-17/h2-11,21H,12H2,1H3", "smiles": "COc1ccc(NCC2=NN3C(=Nc4c(cnn4c5ccccc5)C3=O)S2)cc1"}, {"compound_id": 3221551, "pref_name": "PROPOXUR", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)", "smiles": "CC(C)Oc1ccccc1OC(=O)NC"}, {"compound_id": 3252870, "pref_name": "BIS(2-METHYLDECYL) PHTHALATE", "inchikey": "KROXVIOWGRNMQS-UHFFFAOYSA-N", "inchi": "InChI=1/C30H50O4/c1-5-7-9-11-13-15-19-25(3)23-33-29(31)27-21-17-18-22-28(27)30(32)34-24-26(4)20-16-14-12-10-8-6-2/h17-18,21-22,25-26H,5-16,19-20,23-24H2,1-4H3", "smiles": "O=C(OCC(C)CCCCCCCC)C=1C=CC=CC1C(=O)OCC(C)CCCCCCCC"}, {"compound_id": 3209837, "pref_name": "FUMONISIN B3", "inchikey": "CPCRJSQNWHCGOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)", "smiles": "CCCCC(C)C(C(CC(C)CC(CCCCCCC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O"}, {"compound_id": 3457100, "pref_name": "1-(2-BENZOYL-5-(DIMETHYLAMINO)-1,3-DITHIAN-2-YL)ETHANONE", "inchikey": "JGPPCEDHWIJHHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO2S2/c1-11(17)15(14(18)12-7-5-4-6-8-12)19-9-13(10-20-15)16(2)3/h4-8,13H,9-10H2,1-3H3", "smiles": "CN(C)C1CSC(SC1)(C(=O)C)C(=O)c2ccccc2"}, {"compound_id": 3455655, "pref_name": "2-(2,3-DIFLUORO-4-(TRIFLUOROMETHOXY)PHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "BMWJWCUKHQEXKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H5F7N2O2S/c16-6-2-1-3-7(17)10(6)13-23-14(25)24(27-13)8-4-5-9(12(19)11(8)18)26-15(20,21)22/h1-5H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3ccc(OC(F)(F)F)c(F)c3F"}, {"compound_id": 3442667, "pref_name": "(E)-1-(6-HYDROXYBENZOFURAN-5-YL)-3-(2,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "PKQAWOGVCQGCGF-SNAWJCMRSA-N", "inchi": "InChI=1S/C20H18O6/c1-23-17-11-20(25-3)19(24-2)9-12(17)4-5-15(21)14-8-13-6-7-26-18(13)10-16(14)22/h4-11,22H,1-3H3/b5-4+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2cc3ccoc3cc2O)cc1OC"}, {"compound_id": 3246888, "pref_name": "BROMODIETHYLALUMINIUM", "inchikey": "JJSGABFIILQOEY-UHFFFAOYSA-M", "inchi": "InChI=1/2C2H5.Al.BrH/c2*1-2;;/h2*1H2,2H3;;1H/q;;+1;/p-1/rC4H10AlBr/c1-3-5(6)4-2/h3-4H2,1-2H3", "smiles": "CC[Al](Br)CC"}, {"compound_id": 3441320, "pref_name": "N-(4-CHLOROPHENYLCARBAMOYL)-2-OXOCYCLOHEPTANE-1-SULFONAMIDE", "inchikey": "NAJKTBKAZCYTCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN2O4S/c15-10-6-8-11(9-7-10)16-14(19)17-22(20,21)13-5-3-1-2-4-12(13)18/h6-9,13H,1-5H2,(H2,16,17,19)", "smiles": "Clc1ccc(NC(=O)NS(=O)(=O)C2CCCCCC2=O)cc1"}, {"compound_id": 3261795, "pref_name": "MESULFAMIDE", "inchikey": "AXUWLXLMZKNGIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O5S2/c8-16(13,14)7-3-1-6(2-4-7)9-5-15(10,11)12/h1-4,9H,5H2,(H2,8,13,14)(H,10,11,12)", "smiles": "N[S](=O)(=O)c1ccc(NC[S](O)(=O)=O)cc1;[Na+].N[S](=O)(=O)c1ccc(NC[S](O)(=O)=O)cc1"}, {"compound_id": 3446164, "pref_name": "2-(N'-(2-CHLORO-BENZYLIDENE-HYDRAZINO))-3-(3-METHOXYPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "AABQHQYXIOGYRM-OYKKKHCWSA-N", "inchi": "InChI=1S/C22H17ClN4O2/c1-29-17-9-6-8-16(13-17)27-21(28)18-10-3-5-12-20(18)25-22(27)26-24-14-15-7-2-4-11-19(15)23/h2-14H,1H3,(H,25,26)/b24-14-", "smiles": "COc1cccc(c1)N2C(=Nc3ccccc3C2=O)N\\N=C/c4ccccc4Cl"}, {"compound_id": 3452893, "pref_name": "5-HYDROXY-2-((QUINOLIN-8-YLOXY)METHYL)-4H-PYRAN-4-ONE", "inchikey": "OAEWGHRQSZUWBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO4/c17-12-7-11(19-9-13(12)18)8-20-14-5-1-3-10-4-2-6-16-15(10)14/h1-7,9,18H,8H2", "smiles": "OC1=COC(=CC1=O)COc2cccc3cccnc23"}, {"compound_id": 3260539, "pref_name": "4-(((1,1-DIMETHYLETHYL)AMINO)ACETYL)-1,2-PHENYLENE DI-P-TOLUATE", "inchikey": "BKHHMEFQCZTOSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,29H,17H2,1-5H3", "smiles": "Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(=O)CNC(C)(C)C"}, {"compound_id": 3428617, "pref_name": "4,4'-DIMETHOXYCHALCONE", "inchikey": "HDXVSZWKIHQDES-LFYBBSHMSA-N", "inchi": "InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(OC)cc2)cc1"}, {"compound_id": 3251130, "pref_name": "TERT-BUTYL OCTANOATE", "inchikey": "BRHAUGJKIFZHDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h5-10H2,1-4H3", "smiles": "CCCCCCCC(=O)OC(C)(C)C"}, {"compound_id": 3210403, "pref_name": "METHYL 3-OXOICOSANOATE", "inchikey": "ZHYWEHNCZJJFQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24-2/h3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)CC(=O)OC"}, {"compound_id": 3256095, "pref_name": "4-(4-ACETYLPIPERAZIN-4-YL)PHENOL", "inchikey": "AGVNLFCRZULMKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3", "smiles": "CC(=O)N1CCN(CC1)c1ccc(O)cc1"}, {"compound_id": 3451419, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-[(3-FLUOROPHENYL)METHYLENE]PROPANEHYDRAZIDE", "inchikey": "NLXHFLIFBNJDDH-AFUMVMLFSA-N", "inchi": "InChI=1S/C22H18F2N2O/c1-15(22(27)26-25-14-16-6-5-9-19(23)12-16)18-10-11-20(21(24)13-18)17-7-3-2-4-8-17/h2-15H,1H3,(H,26,27)/b25-14+", "smiles": "CC(C(=O)N\\N=C\\c1cccc(F)c1)c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3448880, "pref_name": "1-(2,4-DIMETHYLPHENYL)-3-(5-(2-FLUOROPHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)-6-METHYLPYRIDAZIN-4(1H)-ONE", "inchikey": "USPFVLBJFHULTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18FN5OS/c1-12-8-9-17(13(2)10-12)27-14(3)11-18(28)19(26-27)20-24-25-21(29-20)23-16-7-5-4-6-15(16)22/h4-11H,1-3H3,(H,23,25)", "smiles": "CC1=CC(=O)C(=NN1c2ccc(C)cc2C)c3nnc(Nc4ccccc4F)s3"}, {"compound_id": 3210643, "pref_name": "4-AMINO-4'-NITROBENZANILIDE", "inchikey": "YCYKUNZVKNJOPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O3/c14-10-3-1-9(2-4-10)13(17)15-11-5-7-12(8-6-11)16(18)19/h1-8H,14H2,(H,15,17)", "smiles": "Nc1ccc(cc1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3458712, "pref_name": "N-BUTYL-5,7-DIMETHOXY-2-PHENYLQUINOLINE-4-AMINE", "inchikey": "PDUABDJEEBIIKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O2/c1-4-5-11-22-18-14-17(15-9-7-6-8-10-15)23-19-12-16(24-2)13-20(25-3)21(18)19/h6-10,12-14H,4-5,11H2,1-3H3,(H,22,23)", "smiles": "CCCCNc1cc(nc2cc(OC)cc(OC)c12)c3ccccc3"}, {"compound_id": 3446491, "pref_name": "7-(2-PENTYNYLOXY)COUMARIN", "inchikey": "XFWZLFMHGVFWHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-2-3-4-9-16-12-7-5-11-6-8-14(15)17-13(11)10-12/h5-8,10H,2,9H2,1H3", "smiles": "CCC#CCOc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3457039, "pref_name": "GAGEOMACROLACTIN 2", "inchikey": "RQTSCDVSKIOZMR-DEKVHSLYSA-N", "inchi": "InChI=1S/C31H46O10/c1-22-14-8-4-3-5-10-18-25(38-2)20-23(33)15-9-6-11-16-24(17-12-7-13-19-27(34)39-22)40-31-30(37)29(36)28(35)26(21-32)41-31/h3,5-7,9-13,16,18-19,22-26,28-33,35-37H,4,8,14-15,17,20-21H2,1-2H3/b5-3+,9-6-,12-7+,16-11+,18-10+,19-13-/t22-,23+,24-,25+,26+,28+,29-,30+,31+/m1/s1", "smiles": "CO[C@@H]1C[C@@H](O)C\\C=C/C=C/[C@H](C\\C=C\\C=C/C(=O)O[C@H](C)CCC\\C=C\\C=C\\1)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O"}, {"compound_id": 3237683, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[[(1R,3S,4S,7R,8S)-7-HYDROXY-8,11,11-TRIMETHYL-4-TRICYCLO[5.3.1.03,8]UNDECANYL]METHOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "SOAWPLUCMRWYQW-WFOPRKHUSA-N", "inchi": "InChI=1S/C21H34O8/c1-19(2)11-5-6-20(3)12(8-11)10(4-7-21(19,20)27)9-28-18-15(24)13(22)14(23)16(29-18)17(25)26/h10-16,18,22-24,27H,4-9H2,1-3H3,(H,25,26)/t10-,11-,12+,13+,14+,15-,16+,18?,20+,21-/m1/s1", "smiles": "CC1(C)[C@@H]2CC[C@@]3(C)[C@@H](C2)[C@H](CC[C@@]13O)COC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3198389, "pref_name": "BREFANOLOL", "inchikey": "YYUZPBGIBVJYSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-22(2,13-12-16-6-4-3-5-7-16)23-15-20(25)18-8-10-19-17(14-18)9-11-21(26)24-19/h3-8,10,14,20,23,25H,9,11-13,15H2,1-2H3,(H,24,26)", "smiles": "CC(C)(CCc1ccccc1)NCC(O)c2ccc3NC(=O)CCc3c2"}, {"compound_id": 3440800, "pref_name": "TRANS-(R)-1,3-DIMETHYL-3-HYDROXY-N-[1-(4-BROMO-PHENYL)ETHYL]CYCLOBUTANECARBOXAMIDE", "inchikey": "OQDPCGZROKBOIV-VCTAVGKDSA-N", "inchi": "InChI=1S/C15H20BrNO2/c1-10(11-4-6-12(16)7-5-11)17-13(18)14(2)8-15(3,19)9-14/h4-7,10,19H,8-9H2,1-3H3,(H,17,18)/t10-,14-,15-/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@]1(C)C[C@](C)(O)C1)c2ccc(Br)cc2"}, {"compound_id": 3198764, "pref_name": "BENZENAMINE, 4-[(2,4-DIMETHYLPHENYL)AZO]-2,5-DIMETHYL-", "inchikey": "HGBRQTVTZZIIAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3/c1-10-5-6-15(12(3)7-10)18-19-16-9-11(2)14(17)8-13(16)4/h5-9H,17H2,1-4H3/b19-18-", "smiles": "Cc1ccc(N=Nc2c(C)cc(N)c(C)c2)c(C)c1"}, {"compound_id": 3453640, "pref_name": "S-SEC-BUTYL O-ETHYL 2,5-DIOXOPYRROLIDIN-1-YLPHOSPHONOTHIOATE", "inchikey": "DIMMZVNBHOTSBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18NO4PS/c1-4-8(3)17-16(14,15-5-2)11-9(12)6-7-10(11)13/h8H,4-7H2,1-3H3", "smiles": "CCOP(=O)(SC(C)CC)N1C(=O)CCC1=O"}, {"compound_id": 3230947, "pref_name": "4-NITROSODIPHENYLAMINE", "inchikey": "OIJHFHYPXWSVPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H", "smiles": "O=Nc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3426830, "pref_name": "3,3-DIMETHYL-PENTANEDIOIC ACID MONO-[(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-(4-CARBOXY-3,3-DIMETHYL-BUTYRYLOXYMETHYL)-1-ISOPROPENYL-5A,5B,8,8,11A-PENTAMETHYL-ICOSAHYDRO-CYCLOPENTA[A]CHRYSEN-9-YL] ESTER ", "inchikey": "MPCSQAWQRMXLDD-XQGDTMAASA-N", "inchi": "InChI=1S/C44H70O8/c1-27(2)28-14-19-44(26-51-35(49)24-38(3,4)22-33(45)46)21-20-42(10)29(37(28)44)12-13-31-41(9)17-16-32(40(7,8)30(41)15-18-43(31,42)11)52-36(50)25-39(5,6)23-34(47)48/h28-32,37H,1,12-26H2,2-11H3,(H,45,46)(H,47,48)/t28-,29+,30-,31+,32-,37+,41-,42+,43+,44+/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(COC(=O)CC(C)(C)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 3255156, "pref_name": "1-PHENYLCYCLOHEXANECARBONITRILE", "inchikey": "AUXIEQKHXAYAHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c14-11-13(9-5-2-6-10-13)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2", "smiles": "N#CC1(CCCCC1)c1ccccc1"}, {"compound_id": 3231118, "pref_name": "[3-(DODECYLOXY)-2-HYDROXYPROPYL]DIMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "XOMIGPCQFPTNGG-UHFFFAOYSA-M", "inchi": "InChI=1/C23H46NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-17-27-20-22(25)19-24(4,5)16-18-28-23(26)21(2)3;/h22,25H,2,6-20H2,1,3-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](C)(C)CC(O)COCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3451731, "pref_name": "4-(1-(BENZYLAMINO)-2-(MERCAPTOMETHYL)-1H-IMIDAZOL-5-YL)-N-(2-CHLOROPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "LUPZRRITLLGJBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23ClN6O2S/c1-14-20(22(31)28-17-10-6-5-9-16(17)24)21(29-23(32)27-14)18-12-25-19(13-33)30(18)26-11-15-7-3-2-4-8-15/h2-10,12,21,26,33H,11,13H2,1H3,(H,28,31)(H2,27,29,32)", "smiles": "CC1=C(C(NC(=O)N1)c2cnc(CS)n2NCc3ccccc3)C(=O)Nc4ccccc4Cl"}, {"compound_id": 3437016, "pref_name": "2-(3-CHLORO-4-FLUOROPHENYLIMINO)-5-(2-CHLOROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "SHPCPUSFJSEUSD-AUWJEWJLSA-N", "inchi": "InChI=1S/C16H9Cl2FN2OS/c17-11-4-2-1-3-9(11)7-14-15(22)21-16(23-14)20-10-5-6-13(19)12(18)8-10/h1-8H,(H,20,21,22)/b14-7-", "smiles": "Fc1ccc(cc1Cl)\\N=C\\2/NC(=O)\\C(=C\\c3ccccc3Cl)\\S2"}, {"compound_id": 3234371, "pref_name": "4-[(5-CHLORO-2-HYDROXYPHENYL)AZO]RESORCINOL", "inchikey": "HXIZKRMUCMXEQN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9ClN2O3/c13-7-1-4-11(17)10(5-7)15-14-9-3-2-8(16)6-12(9)18/h1-6,16-18H", "smiles": "ClC1=CC=C(O)C(N=NC2=CC=C(O)C=C2O)=C1"}, {"compound_id": 3208994, "pref_name": "2,4-DITHIOPYRIMIDINE", "inchikey": "ZEQIWKHCJWRNTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2S2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)", "smiles": "S=c1[nH]ccc(=S)[nH]1"}, {"compound_id": 3256733, "pref_name": "1-ETHOXY-4-NITROBENZENE", "inchikey": "NWPKEYHUZKMWKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3", "smiles": "CCOc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3458284, "pref_name": "12-(4-CHLOROPHENYL)-7,8,9,10,11,12-HEXAHYDRO-2-PHENYL-[1,2,4]TRIAZOLO[2',3':3,4]PYRIMIDO[6,5-B]QUINOLINE", "inchikey": "AQLIHCVVNYBWMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20ClN5/c25-17-12-10-15(11-13-17)20-18-8-4-5-9-19(18)27-23-21(20)24-28-22(29-30(24)14-26-23)16-6-2-1-3-7-16/h1-3,6-7,10-14,20,27H,4-5,8-9H2", "smiles": "Clc1ccc(cc1)C2C3=C(CCCC3)Nc4ncn5nc(nc5c24)c6ccccc6"}, {"compound_id": 3248787, "pref_name": "(TETRAHYDRO-2-FURYL)METHYL ISOVALERATE", "inchikey": "JBXNPSNIQOJUOE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h8-9H,3-7H2,1-2H3", "smiles": "O=C(OCC1OCCC1)CC(C)C"}, {"compound_id": 3429309, "pref_name": "KRESOXIM-METHYL", "inchikey": "ZOTBXTZVPHCKPN-HTXNQAPBSA-N", "inchi": "InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2ccccc2C"}, {"compound_id": 3215661, "pref_name": "C4 ALKYLAMINO[ETHYL] SULFOSUCCINATE", "inchikey": "BTFGMHJHXAHIEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO5S/c1-3-5-6-11-9(12)7(4-2)8(10(11)13)17(14,15)16/h7-8H,3-6H2,1-2H3,(H,14,15,16)", "smiles": "O=C1N(CCCC)C(C(C1CC)S(=O)(O)=O)=O"}, {"compound_id": 3443905, "pref_name": "CIS-(E)-2-(3-(2,4-DICHLOROPHENOXY)-2-(4-CHLOROPHENYL)-4-OXOAZETIDIN-1-YL)-5-(2-(5-CHLORO-3-METHYL-1-PHENYL-1HPYRAZOL-4-YL)VINYL)-6,7-DIHYDRO-7,7-DIMETHYLBENZO[B]THIOPHENE-3-CARBONITRILE", "inchikey": "KTWJFFLEZOMRGI-KRDVMPNMSA-N", "inchi": "InChI=1S/C38H28Cl4N4O2S/c1-21-27(35(42)46(44-21)26-7-5-4-6-8-26)15-9-22-17-28-29(20-43)37(49-34(28)38(2,3)19-22)45-32(23-10-12-24(39)13-11-23)33(36(45)47)48-31-16-14-25(40)18-30(31)41/h4-18,32-33H,19H2,1-3H3/b15-9+/t32-,33+/m1/s1", "smiles": "Cc1nn(c(Cl)c1\\C=C\\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccc(Cl)cc6)c7ccccc7"}, {"compound_id": 3196539, "pref_name": "ISO-C13 ALCOHOL, 18 EO", "inchikey": "KZOIVLHLQKNZCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H100O19/c1-49(2)11-9-7-5-3-4-6-8-10-13-51-15-17-53-19-21-55-23-25-57-27-29-59-31-33-61-35-37-63-39-41-65-43-45-67-47-48-68-46-44-66-42-40-64-38-36-62-34-32-60-30-28-58-26-24-56-22-20-54-18-16-52-14-12-50/h49-50H,3-48H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3200451, "pref_name": "4-TOLYL ACETATE", "inchikey": "CDJJKTLOZJAGIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3", "smiles": "CC(=O)Oc1ccc(C)cc1"}, {"compound_id": 2126092, "pref_name": "BUNAZOSIN", "inchikey": "RHLJLALHBZGAFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)", "smiles": "CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1"}, {"compound_id": 3455338, "pref_name": "2-CHLORO-N-(NAPHTHALEN-1-YL)-N-(1-PHENYLVINYL)ACETAMIDE", "inchikey": "APNKAUJMCWNYJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClNO/c1-15(16-8-3-2-4-9-16)22(20(23)14-21)19-13-7-11-17-10-5-6-12-18(17)19/h2-13H,1,14H2", "smiles": "ClCC(=O)N(C(=C)c1ccccc1)c2cccc3ccccc23"}, {"compound_id": 3252339, "pref_name": "HIPPEASTRINE", "inchikey": "DGQPIOQRPAGNGB-DANNLKNASA-N", "inchi": "InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1", "smiles": "CN1CCC2=C[C@H](O)[C@H]3OC(=O)C4=CC5=C(OCO5)C=C4[C@H]3[C@H]12"}, {"compound_id": 3238161, "pref_name": "2-AMINO-5-BROMO-2'-FLUOROBENZOPHENONE", "inchikey": "XCOKDXNGCQXFCV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9BrFNO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2", "smiles": "O=C(C=1C=CC=CC1F)C2=CC(Br)=CC=C2N"}, {"compound_id": 3202005, "pref_name": "A,2-DIMETHYLCYCLOHEXANEMETHANOL", "inchikey": "HKOKDMODHRUISP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O/c1-7-5-3-4-6-9(7)8(2)10/h7-10H,3-6H2,1-2H3", "smiles": "OC(C)C1CCCCC1C"}, {"compound_id": 3255534, "pref_name": "BUTYLNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "KGRKBAKQGAXOFO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16O3S/c1-2-3-7-13-12-8-5-4-6-11(12)9-10-14(13)18(15,16)17/h4-6,8-10H,2-3,7H2,1H3,(H,15,16,17)", "smiles": "O=S(=O)(O)C=1C=CC=2C=CC=CC2C1CCCC"}, {"compound_id": 3433890, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(2,4-DIMETHOXY-BENZYLIDENE)-HYDRAZIDE", "inchikey": "KMBMRPABFPIUNT-SSDVNMTOSA-N", "inchi": "InChI=1S/C21H22N4O4/c1-5-25-12-17(19(26)16-9-6-13(2)23-20(16)25)21(27)24-22-11-14-7-8-15(28-3)10-18(14)29-4/h6-12H,5H2,1-4H3,(H,24,27)/b22-11+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccc(OC)cc2OC)C(=O)c3ccc(C)nc13"}, {"compound_id": 3246419, "pref_name": "1,4,7-TRIMETHYL-1,4,7-TRIAZACYCLONONANE", "inchikey": "WLDGDTPNAKWAIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N3/c1-10-4-6-11(2)8-9-12(3)7-5-10/h4-9H2,1-3H3", "smiles": "CN1CCN(CCN(CC1)C)C"}, {"compound_id": 3205779, "pref_name": "2-CHLORO-1-METHYL-4-NITROBENZENE", "inchikey": "LLYXJBROWQDVMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3", "smiles": "Cc1ccc(cc1Cl)[N+]([O-])=O"}, {"compound_id": 3434138, "pref_name": "1-[(3R)-3-PHENYLPENTYL]-1H-1,2,4-TRIAZOLE ", "inchikey": "YRAYCMUIHGZPKZ-GFCCVEGCSA-N", "inchi": "InChI=1S/C13H17N3/c1-2-12(13-6-4-3-5-7-13)8-9-16-11-14-10-15-16/h3-7,10-12H,2,8-9H2,1H3/t12-/m1/s1", "smiles": "CC[C@H](CCn1cncn1)c2ccccc2"}, {"compound_id": 3254871, "pref_name": "DECYLDIMETHYLBENZYLAMMONIUM", "inchikey": "UARILQSOMYIQCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1", "smiles": "[Cl-].CCCCCCCCCC[N+](C)(C)Cc1ccccc1"}, {"compound_id": 3438206, "pref_name": "2-OXO-2-(THIOPHEN-2-YLAMINO)ETHYL N'-(1-PHENYL-3-(THIOPHEN-2-YL)-1H-PYRAZOL-4-YL)METHYLENECARBAMOHYDRAZONOTHIOATE", "inchikey": "XBFIYGPKRQUCFK-FMCGGJTJSA-N", "inchi": "InChI=1S/C21H18N6OS3/c22-21(31-14-18(28)24-19-9-5-11-30-19)25-23-12-15-13-27(16-6-2-1-3-7-16)26-20(15)17-8-4-10-29-17/h1-13H,14H2,(H2,22,25)(H,24,28)/b23-12-", "smiles": "N\\C(=N\\N=C/c1cn(nc1c2cccs2)c3ccccc3)\\SCC(=O)Nc4cccs4"}, {"compound_id": 3194548, "pref_name": "10:2 FLUOROTELOMER IODIDE", "inchikey": "HVWXRMINOYZYCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4F21I/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2", "smiles": "C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CI"}, {"compound_id": 3249412, "pref_name": "1,2,2,2-TETRACHLOROETHYL CHLOROFORMATE", "inchikey": "RINXZIYBNVEZRT-SFOWXEAESA-N", "inchi": "InChI=1S/C3HCl5O2/c4-1(3(6,7)8)10-2(5)9/h1H/t1-/m0/s1", "smiles": "Cl[C@@H](OC(Cl)=O)C(Cl)(Cl)Cl"}, {"compound_id": 3232957, "pref_name": "BIS(OXIRANYLMETHYL) 3,4,5,6-TETRACHLOROCYCLOHEXENE-1,2-DICARBOXYLATE", "inchikey": "HRRTVPCKXPJNNB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14Cl4O6/c15-9-7(13(19)23-3-5-1-21-5)8(10(16)12(18)11(9)17)14(20)24-4-6-2-22-6/h5-6,9-12H,1-4H2", "smiles": "O=C(OCC1OC1)C2=C(C(=O)OCC3OC3)C(Cl)C(Cl)C(Cl)C2Cl"}, {"compound_id": 3199151, "pref_name": "N,N-BIS(3-AMINOPROPYL)DECYLAMINE", "inchikey": "HKEBWESLPJXKAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H37N3/c1-2-3-4-5-6-7-8-9-14-19(15-10-12-17)16-11-13-18/h2-18H2,1H3", "smiles": "CCCCCCCCCCN(CCCN)CCCN"}, {"compound_id": 3441527, "pref_name": "6-(CYCLOHEXYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZIN-4(1H)-ONE", "inchikey": "MAOMEXJLKRUVDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4OS/c16-10-8-6-12-15-9(8)14-11(17-10)13-7-4-2-1-3-5-7/h6-7H,1-5H2,(H2,12,13,14,15)", "smiles": "O=C1SC(=Nc2[nH]ncc12)NC3CCCCC3"}, {"compound_id": 3429512, "pref_name": "[(1S)-5-{3-[4-(5-ACETYL-4-METHYL-1,3-THIAZOL-2-YL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "DEVPNPBNEIOOMX-FQEVSTJZSA-N", "inchi": "InChI=1S/C26H27NO5S/c1-16-25(17(2)28)33-26(27-16)18-6-8-21(9-7-18)31-12-3-13-32-22-10-11-23-19(14-22)4-5-20(23)15-24(29)30/h6-11,14,20H,3-5,12-13,15H2,1-2H3,(H,29,30)/t20-/m0/s1", "smiles": "CC(=O)c1sc(nc1C)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)cc2"}, {"compound_id": 3240380, "pref_name": "1-METHOXY-2-PROPANOL", "inchikey": "ARXJGSRGQADJSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3", "smiles": "COCC(C)O"}, {"compound_id": 3435281, "pref_name": "ETHYL 2-((5-P-TOLYL-1H-1,2,4-TRIAZOL-3-YL)DISULFANYL)BENZOATE", "inchikey": "PBTSDVPJBWUYMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O2S2/c1-3-23-17(22)14-6-4-5-7-15(14)24-25-18-19-16(20-21-18)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H,19,20,21)", "smiles": "CCOC(=O)c1ccccc1SSc2n[nH]c(n2)c3ccc(C)cc3"}, {"compound_id": 3247486, "pref_name": "HEXATRIACONTAN-17-OL", "inchikey": "XFHYBLDFZAHMTK-UHFFFAOYSA-N", "inchi": "InChI=1/C36H74O/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-36(37)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h36-37H,3-35H2,1-2H3", "smiles": "OC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3252122, "pref_name": "SODIUM 1-AMINO-4-[(2,6-DIETHYL-4-METHYLPHENYL)AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "BKUNBYVIXSEXFQ-UHFFFAOYSA-M", "inchi": "InChI=1/C25H24N2O5S.Na/c1-4-14-10-13(3)11-15(5-2)23(14)27-18-12-19(33(30,31)32)22(26)21-20(18)24(28)16-8-6-7-9-17(16)25(21)29;/h6-12,27H,4-5,26H2,1-3H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC=4C(=CC(=CC4CC)C)CC"}, {"compound_id": 3216488, "pref_name": "1-BUTANONE, 3-METHYL-2-(1-METHYLETHYL)-1-PHENYL-", "inchikey": "FYQORWFOIQDIHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-10(2)13(11(3)4)14(15)12-8-6-5-7-9-12/h5-11,13H,1-4H3", "smiles": "CC(C)C(C(C)C)C(=O)c1ccccc1"}, {"compound_id": 3454061, "pref_name": 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"smiles": "C1OCOCO1"}, {"compound_id": 3445596, "pref_name": "6,8-DIBROMO-3-(6-BROMOBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "CHSZIRJFVUQTIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H10Br3N3OS/c22-12-6-7-16-17(10-12)29-21(25-16)27-19(11-4-2-1-3-5-11)26-18-14(20(27)28)8-13(23)9-15(18)24/h1-10H", "smiles": "Brc1ccc2nc(sc2c1)N3C(=O)c4cc(Br)cc(Br)c4N=C3c5ccccc5"}, {"compound_id": 3207599, "pref_name": "PALMITOLEIC ACID", "inchikey": "SECPZKHBENQXJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)", "smiles": "CCCCCCC=CCCCCCCCC(O)=O"}, {"compound_id": 3218720, "pref_name": "AE F020686", "inchikey": "AQIHDXGKQHFBNW-UHFFFAOYSA-N", "smiles": "CC(C(=O)O)OC1=CC=C(C=C1)O"}, {"compound_id": 3242990, "pref_name": "ZINC02949712", "inchikey": "BXGYIRIVTYGQAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13F3O3/c1-2-3-6-19-9-4-5-10-11(14(15,16)17)8-13(18)20-12(10)7-9/h4-5,7-8H,2-3,6H2,1H3", "smiles": "CCCCOc1ccc2c(cc(=O)oc2c1)C(F)(F)F"}, {"compound_id": 3242423, "pref_name": "BENZENE, 1,2-DICHLORO-4-(METHYLSULFONYL)-", "inchikey": "DNWUINQASFDJJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O2S/c1-12(10,11)5-2-3-6(8)7(9)4-5/h2-4H,1H3", "smiles": "CS(=O)(=O)c1cc(Cl)c(Cl)cc1"}, {"compound_id": 3230327, "pref_name": "JWH-122", "inchikey": "HUKJQMKQFWYIHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25NO/c1-3-4-9-16-26-17-23(21-12-7-8-13-24(21)26)25(27)22-15-14-18(2)19-10-5-6-11-20(19)22/h5-8,10-15,17H,3-4,9,16H2,1-2H3", "smiles": "CCCCCn1cc(C(=O)c2ccc(C)c3ccccc23)c2ccccc12"}, {"compound_id": 3246613, "pref_name": "4-BROMO-2-NITROTOLUENE", "inchikey": "KZNXALJXBRSMFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3", "smiles": "Cc1ccc(Br)cc1[N+](=O)[O-]"}, {"compound_id": 3211283, "pref_name": "3,3,5-TRIMETHYLCYCLOHEXANONE", "inchikey": "POSWICCRDBKBMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3", "smiles": 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"inchikey": "GAXDEROCNMZYCS-QXMHVHEDSA-N", "inchi": "InChI=1/C20H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(2)3/h11-12H,4-10,13-19H2,1-3H3", "smiles": "O=C(N(C)C)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3251267, "pref_name": "4-[(NONADECAFLUORODECENYL)OXY]BENZENESULFONIC ACID, SODIUM SALT", "inchikey": "CJGYUIJKVJLYKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H5F19O4S/c17-7(8(18)19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)39-5-1-3-6(4-2-5)40(36,37)38/h1-4H,(H,36,37,38)", "smiles": "OS(=O)(=O)C1=CC=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F)C=C1"}, {"compound_id": 3194161, "pref_name": "1-BENZYL-4-PHENYLPIPERIDINE-4-CARBOXAMIDE", "inchikey": "LTUVVZKXVNALKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O/c20-18(22)19(17-9-5-2-6-10-17)11-13-21(14-12-19)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H2,20,22)", "smiles": "NC(=O)C1(CCN(Cc2ccccc2)CC1)c1ccccc1"}, {"compound_id": 3430950, "pref_name": "(1S,3R)-N-(3,5-BIS(TRI FLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-(3-METHYLTETRAHYDRO-2H-PYRAN-4-YLAMINO)CYCLOPENTANECARBOXAMIDE ", "inchikey": "AWFVUZFXTNVVQX-YYKXFKMVSA-N", "inchi": "InChI=1S/C24H32F6N2O2/c1-14(2)22(6-4-19(11-22)32-20-5-7-34-13-15(20)3)21(33)31-12-16-8-17(23(25,26)27)10-18(9-16)24(28,29)30/h8-10,14-15,19-20,32H,4-7,11-13H2,1-3H3,(H,31,33)/t15?,19-,20?,22+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCOCC2C)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3242496, "pref_name": "ISOPROPYL PHOSPHORODITHIOATE", "inchikey": "SZXCCXFNQHQRGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15O2PS2/c1-5(2)7-9(10,11)8-6(3)4/h5-6H,1-4H3,(H,10,11)", "smiles": "CC(C)OP(S)(=S)OC(C)C"}, {"compound_id": 3217211, "pref_name": "TENIPOSIDE CATECHOL ", "inchikey": "HFNGFXBXLSRAKX-KHIFWGIGSA-N", "inchi": "InChI=1S/C31H30O13S/c1-37-19-6-12(5-16(32)24(19)33)22-13-7-17-18(41-11-40-17)8-14(13)27(15-9-38-29(36)23(15)22)43-31-26(35)25(34)28-20(42-31)10-39-30(44-28)21-3-2-4-45-21/h2-8,15,20,22-23,25-28,30-35H,9-11H2,1H3/t15-,20+,22+,23-,25+,26+,27+,28+,30+,31-/m0/s1", "smiles": "COc1cc(cc(c1O)O)[C@@H]1c2cc3c(cc2[C@H]([C@H]2COC(=O)[C@H]12)O[C@H]1[C@@H]([C@H]([C@H]2[C@@H](CO[C@@H](c4cccs4)O2)O1)O)O)OCO3"}, {"compound_id": 3228215, "pref_name": "1,3-DIHYDRO-5,6-DIMETHYL-2H-BENZIMIDAZOL-2-ONE", "inchikey": "ORWJLFLEIZBRBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O/c1-5-3-7-8(4-6(5)2)11-9(12)10-7/h3-4H,1-2H3,(H2,10,11,12)", "smiles": "Cc1cc2c([nH]c(=O)[nH]2)cc1C"}, {"compound_id": 3449530, "pref_name": "4-(4-BROMOPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "BTHSKBNIIDWPDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrF2NO/c16-10-6-4-9(5-7-10)13-8-20-15(19-13)14-11(17)2-1-3-12(14)18/h1-7,13H,8H2", "smiles": "Fc1cccc(F)c1C2=NC(CO2)c3ccc(Br)cc3"}, {"compound_id": 3443943, "pref_name": 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"InChI=1/C16H16N2O4S/c1-9-8-23-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)", "smiles": "CC1=C(N2[C@@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O"}, {"compound_id": 3457016, "pref_name": "O,O'-DIMETHYL ALPHA-(4-TRIFLUOROMETHYLPHENOXYACETOXY)-ALPHA-(FURAN-2-YL)METHYLPHOSPHONATE", "inchikey": "LNXMUDJRAVALRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16F3O7P/c1-22-27(21,23-2)15(13-4-3-9-24-13)26-14(20)10-25-12-7-5-11(6-8-12)16(17,18)19/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(cc1)C(F)(F)F)c2occc2"}, {"compound_id": 3208628, "pref_name": "3-(2-CHLOROPHENOXY)PROPIONIC ACID", "inchikey": "UZFYWLRSVDZCSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO3/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)", "smiles": "OC(=O)CCOc1c(Cl)cccc1"}, {"compound_id": 3433738, "pref_name": "(E)-UNDEC-2-EN-1-OL", "inchikey": "SKBIQKQBLQHOSU-MDZDMXLPSA-N", "inchi": "InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10,12H,2-8,11H2,1H3/b10-9+", "smiles": "CCCCCCCC\\C=C\\CO"}, {"compound_id": 3240354, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXADOTRIACONTAN-1-OL", "inchikey": "YZEARKLIPBHQHG-UHFFFAOYSA-N", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3455137, "pref_name": "N-(2-BROMO-4-(2-CHLORO-1,1,2-TRIFLUOROETHYLTHIO)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "ZWCLEORPOFXSKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9BrClF5N2O2S/c17-8-6-7(28-16(22,23)14(18)21)4-5-11(8)24-15(27)25-13(26)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,24,25,26,27)", "smiles": "FC(Cl)C(F)(F)Sc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Br)c1"}, {"compound_id": 3200275, "pref_name": "1,3-BIS[2-[(2-AMINOBENZOYL)OXY]ETHYL]-5,5-DIMETHYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "DKCHNRMHCRZPJP-UHFFFAOYSA-N", "inchi": "InChI=1/C23H26N4O6/c1-23(2)21(30)26(11-13-32-19(28)15-7-3-5-9-17(15)24)22(31)27(23)12-14-33-20(29)16-8-4-6-10-18(16)25/h3-10H,11-14,24-25H2,1-2H3", "smiles": "O=C(OCCN1C(=O)N(CCOC(=O)C=2C=CC=CC2N)C(C1=O)(C)C)C=3C=CC=CC3N"}, {"compound_id": 3239290, "pref_name": "3,5-DI-ISOBUTYL-1,2,4-TRITHIOLANE", "inchikey": "KDWIVNVANGCLCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20S3/c1-7(2)5-9-11-10(13-12-9)6-8(3)4/h7-10H,5-6H2,1-4H3", "smiles": "CC(C)CC1SC(SS1)CC(C)C"}, {"compound_id": 3243457, "pref_name": "DOISYNOLIC ACID", "inchikey": "GEGYYIFBFKSCPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h5,7,10,14-16,19H,3-4,6,8-9H2,1-2H3,(H,20,21)", "smiles": "CCC1C2CCc3cc(O)ccc3C2CCC1(C)C(O)=O"}, {"compound_id": 3257014, "pref_name": "HYDROXY(4-HYDROXYPHENYL)ACETIC ACID", "inchikey": "YHXHKYRQLYQUIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)", "smiles": "C1=CC(=CC=C1C(C(=O)O)O)O"}, {"compound_id": 3240346, "pref_name": "20-CARBOXYLEUKOTRIENE B4", "inchikey": "SXWGPVJGNOLNHT-VFLUTPEKSA-N", "inchi": 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"DDTMTHCUKRELBA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12N2O5/c1-13-5-4(11)7(2-9)6(12)8(5)3-10/h4-5,9-11H,2-3H2,1H3", "smiles": "O=C1N(CO)C(O)C(OC)N1CO"}, {"compound_id": 3453859, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((1,1,1-TRIFLUORO-2-METHYLPROPAN-2-YLOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "AESBFZXCSSKZMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F3N4O6S2/c1-15(2,16(17,18)19)29-8-9-5-6-30-12(9)31(25,26)23-14(24)22-13-20-10(27-3)7-11(21-13)28-4/h5-7H,8H2,1-4H3,(H2,20,21,22,23,24)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COC(C)(C)C(F)(F)F)n1"}, {"compound_id": 3251951, "pref_name": "TRISODIUM 4-AMINO-3-[[4-[(4-AMINO-2-HYDROXYPHENYL)AZO]PHENYL]AZO]-5-HYDROXY-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "SYHSTTOURQZMDM-UHFFFAOYSA-K", "inchi": "InChI=1/C28H22N8O11S3.3Na/c29-15-1-10-20(21(37)13-15)34-31-16-2-4-17(5-3-16)32-35-26-22(49(42,43)44)11-14-12-23(50(45,46)47)27(28(38)24(14)25(26)30)36-33-18-6-8-19(9-7-18)48(39,40)41;;;/h1-13,37-38H,29-30H2,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(N=NC5=CC=C(N)C=C5O)C=C4)C3N)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3239528, "pref_name": "PROPANE, 2-METHYL-2-NITRO-", "inchikey": "AIMREYQYBFBEGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-4(2,3)5(6)7/h1-3H3", "smiles": "CC(C)(C)[N+](=O)[O-]"}, {"compound_id": 3239187, "pref_name": "4H-PYRAN-2-CARBOXYLIC ACID, 5-HYDROXY-4-OXO-", "inchikey": "UUUICOMMFFTCHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)", "smiles": "OC(=O)c1cc(=O)c(O)co1"}, {"compound_id": 3203439, "pref_name": "2,6,9,10-TETRAMETHYL-1-OXASPIRO[4.5]DECA-3,6-DIENE", "inchikey": "WYTVJTNOJJKEEQ-UHFFFAOYNA-N", "inchi": "InChI=1S/C13H20O/c1-9-5-6-10(2)13(12(9)4)8-7-11(3)14-13/h6-9,11-12H,5H2,1-4H3/t9-,11+,12+,13-/m1/s1", "smiles": "CC1OC2(C=C1)C(C)C(C)CC=C2C"}, {"compound_id": 3238685, "pref_name": "2-(DIETHYLAMINO)-6-METHYL-1H-PYRIMIDIN-4-ONE", "inchikey": "NQCPECCCWDWTJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13)", "smiles": "CCN(CC)c1nc(=O)cc(C)[nH]1"}, {"compound_id": 2321839, "pref_name": "IPRINDOLE", "inchikey": "PLIGPBGDXASWPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3", "smiles": "CN(C)CCCn1c2c(c3ccccc31)CCCCCC2"}, {"compound_id": 3225243, "pref_name": "[(CHLOROMETHYL)SULPHINYL]BENZENE", "inchikey": "WCUSVVDFUIMPKY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7ClOS/c8-6-10(9)7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "O=S(C=1C=CC=CC1)CCl"}, {"compound_id": 3259312, "pref_name": 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"InChI=1S/C17H16O3/c1-13(18)20-17-11-7-15(8-12-17)4-3-14-5-9-16(19-2)10-6-14/h3-12H,1-2H3/b4-3-", "smiles": "COc1ccc(\\C=C/c2ccc(OC(=O)C)cc2)cc1"}, {"compound_id": 3452547, "pref_name": "2,3-BIS-(8-QUINOLYLOXYMETHYL)QUINOXALINE", "inchikey": "FJEVRDPVCMJAIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20N4O2/c1-2-12-22-21(11-1)31-23(17-33-25-13-3-7-19-9-5-15-29-27(19)25)24(32-22)18-34-26-14-4-8-20-10-6-16-30-28(20)26/h1-16H,17-18H2", "smiles": "C(Oc1cccc2cccnc12)c3nc4ccccc4nc3COc5cccc6cccnc56"}, {"compound_id": 3204344, "pref_name": "BENZENEACETONITRILE, .ALPHA.-(HYDROXYIMINO)-", "inchikey": "MJCQFBKIFDVTTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H/b10-8-", "smiles": "O/N=C(/C#N)c1ccccc1"}, {"compound_id": 3197026, "pref_name": "C.I. ACID YELLOW 9", "inchikey": "FPVGTPBMTFTMRT-UHFFFAOYSA-L", "inchi": "InChI=1/C12H11N3O6S2.2Na/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18;;/h1-7H,13H2,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S([O-])(=O)c1cc(ccc1N)N=Nc2ccc(cc2)S([O-])(=O)=O"}, {"compound_id": 3221234, "pref_name": "4-(4-FLUOROPHENYL)PIPERIDIN-4-OL", "inchikey": "QXWRXWPNHLIZBV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14FNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2", "smiles": "FC1=CC=C(C=C1)C2(O)CCNCC2"}, {"compound_id": 3194339, "pref_name": "8-ETHOXYQUINOLINE", "inchikey": "UGRGZOJMYMJWLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO/c1-2-13-10-7-3-5-9-6-4-8-12-11(9)10/h3-8H,2H2,1H3", "smiles": "CCOc1cccc2cccnc12"}, {"compound_id": 3455084, "pref_name": "1-(4-((1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)PHENYL)ETHANONE", "inchikey": "NXGHBALYBJZCOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O2/c1-12(20)13-7-9-14(10-8-13)21-11-17-18-15-5-3-4-6-16(15)19(17)2/h3-10H,11H2,1-2H3", "smiles": "CC(=O)c1ccc(OCc2nc3ccccc3n2C)cc1"}, {"compound_id": 3193257, "pref_name": "IOGLUCOMIDE", "inchikey": "ASFIRRNYUOVVLY-JVOWFEOISA-N", "inchi": "InChI=1S/C20H28I3N3O13/c1-24-18(37)6-7(21)10(25-19(38)16(35)14(33)12(31)4(29)2-27)9(23)11(8(6)22)26-20(39)17(36)15(34)13(32)5(30)3-28/h4-5,12-17,27-36H,2-3H2,1H3,(H,24,37)(H,25,38)(H,26,39)/t4-,5-,12-,13-,14+,15+,16-,17-/m1/s1", "smiles": "CNC(=O)c1c(I)c(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(I)c(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1I"}, {"compound_id": 3219727, "pref_name": "2-{[(4-CHLORO-3-METHYLPYRIDIN-2-YL)METHYL]SULFANYL}-1H-BENZIMIDAZOLE", "inchikey": "NKBICFMRRCFCFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3S/c1-9-10(15)6-7-16-13(9)8-19-14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)", "smiles": "Cc1c(Cl)ccnc1CSc1nc2ccccc2[nH]1"}, {"compound_id": 3243281, "pref_name": "2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHYL NONANOATE", "inchikey": "YAPDBJRPYRJSFF-UHFFFAOYSA-N", "smiles": "CCCCCCCCC(=O)OCCOCCOCCO"}, {"compound_id": 3226425, "pref_name": "2,3,4',6-TETRACHLOROBIPHENYL", "inchikey": "FXRXQYZZALWWGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)11-9(14)5-6-10(15)12(11)16/h1-6H", "smiles": "ClC1=CC=C(C=C1)C1=C(Cl)C=CC(Cl)=C1Cl"}, {"compound_id": 3199099, "pref_name": "HEXANEDIOL DISTEA- RATE", "inchikey": "TWXPKKOLCJDQBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41(43)45-39-35-31-32-36-40-46-42(44)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 2125355, "pref_name": "TALC", "inchikey": "XBPUDTAATCFDRE-UHFFFAOYSA-N", "inchi": "InChI=1S/3Mg.4O2Si.3O/c;;;4*1-3-2;;;", "smiles": "O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O"}, {"compound_id": 3450278, "pref_name": "5-CHLORO-3-FLUORO-2-(4-{(R)-1-[5-(2-PROPYNYLTHIO)-1,3,4-OXADIAZOL-2-YL]ETHOXY}PHENOXY)PYRIDINE", "inchikey": "OGGSBDZYPVYMLG-LLVKDONJSA-N", "inchi": "InChI=1S/C18H13ClFN3O3S/c1-3-8-27-18-23-22-16(26-18)11(2)24-13-4-6-14(7-5-13)25-17-15(20)9-12(19)10-21-17/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)c3oc(SCC#C)nn3"}, {"compound_id": 3243759, "pref_name": "[3-CHLORO-2-HYDROXYPROPYL]DIETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "UBFIULPXXGFOHV-UHFFFAOYSA-M", "inchi": "InChI=1/C13H25ClNO3.ClH/c1-5-15(6-2,10-12(16)9-14)7-8-18-13(17)11(3)4;/h12,16H,3,5-10H2,1-2,4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](CC)(CC)CC(O)CCl)C(=C)C"}, {"compound_id": 3437681, "pref_name": "6-{[4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YLTHIO]METHYL}-N2-O-TOLYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "GJIPVIYUFJYFTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N9S/c1-16-7-5-6-10-19(16)27-23-29-20(28-22(25)30-23)15-34-24-32-31-21(17-11-13-26-14-12-17)33(24)18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H3,25,27,28,29,30)", "smiles": "Cc1ccccc1Nc2nc(N)nc(CSc3nnc(c4ccncc4)n3c5ccccc5)n2"}, {"compound_id": 3219183, "pref_name": "[SECO\u20101/2]MC\u2010FR", "inchikey": "NGLPKMLVTYMODN-UUUMXHOZSA-N", "inchi": "InChI=1S/C52H74N10O13/c1-29(26-30(2)41(75-8)28-36-18-13-10-14-19-36)21-22-38(31(3)44(64)60-40(50(71)72)23-24-42(63)62(7)34(6)46(66)57-33(5)49(69)70)58-48(68)39(20-15-25-56-52(54)55)59-45(65)32(4)43(51(73)74)61-47(67)37(53)27-35-16-11-9-12-17-35/h9-14,16-19,21-22,26,30-33,37-41,43H,6,15,20,23-25,27-28,53H2,1-5,7-8H3,(H,57,66)(H,58,68)(H,59,65)(H,60,64)(H,61,67)(H,69,70)(H,71,72)(H,73,74)(H4,54,55,56)/b22-21+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40+,41-,43+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C(O)=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC1=CC=CC=C1)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N)CC2=CC=CC=C2)=O)=O)=O)=O"}, {"compound_id": 3458220, "pref_name": "N-(5-(4-BROMOPHENYL)-1-(2,4-DICHLOROPHENYL)-4-METHYL-1H-PYRAZOL-3-YL)PIPERIDINE-1-CARBOXAMIDE", "inchikey": "OKFVHQOOPINIEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21BrCl2N4O/c1-14-20(15-5-7-16(23)8-6-15)29(19-10-9-17(24)13-18(19)25)27-21(14)26-22(30)28-11-3-2-4-12-28/h5-10,13H,2-4,11-12H2,1H3,(H,26,27,30)", "smiles": "Cc1c(NC(=O)N2CCCCC2)nn(c3ccc(Cl)cc3Cl)c1c4ccc(Br)cc4"}, {"compound_id": 3219525, "pref_name": "MONO(2-ETHYL-5-OXOHEXYL)PHTHALATE", "inchikey": "HCWNFKHKKHNSSL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)", "smiles": "CCC(CCC(C)=O)COC(=O)C1=CC=CC=C1C(O)=O"}, {"compound_id": 3245276, "pref_name": "9-DECEN-2-ONE", "smiles": "CC(=O)CCCCCCC=C"}, {"compound_id": 3235593, "pref_name": "AUREOBASIDIN A", "inchikey": "RLMLFADXHJLPSQ-QKCBWMAHSA-N", "inchi": "InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39-,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1", "smiles": "CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)[C@H](C)CC)C(C)(C)O)C)CC(C)C)C(C)C)C"}, {"compound_id": 3216460, "pref_name": "TRIMETHYLGALLIUM", "inchikey": "XCZXGTMEAKBVPV-UHFFFAOYSA-N", "inchi": "InChI=1/3CH3.Ga/h3*1H3;/rC3H9Ga/c1-4(2)3/h1-3H3", "smiles": "C[Ga](C)C"}, {"compound_id": 3249131, "pref_name": "4-BROMOISOQUINOLINE", "inchikey": "SCRBSGZBTHKAHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H", "smiles": "Brc1cncc2c1cccc2"}, {"compound_id": 3231306, "pref_name": "1,1-DI-(4-METHOXYPHENYL)-1-[4-(1H,1H,2H,2H-PERFLUORODECYL)PHENYL]METHYL CHLORIDE", "inchikey": "BYTTZNJBGFBIDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H22ClF17O2/c1-50-21-11-7-19(8-12-21)24(32,20-9-13-22(51-2)14-10-20)18-5-3-17(4-6-18)15-16-23(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)49/h3-14H,15-16H2,1-2H3", "smiles": "COC1=CC=C(C=C1)C(Cl)(C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C1=CC=C(OC)C=C1"}, {"compound_id": 3435637, "pref_name": "2-AMINO-4-(3-METHYLTHIOPHEN-2-YL)-5,6,7,8-TETRAHYDROQUINOLINE-3-CARBONITRILE", "inchikey": "LYQBXDSVEGYNIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3S/c1-9-6-7-19-14(9)13-10-4-2-3-5-12(10)18-15(17)11(13)8-16/h6-7H,2-5H2,1H3,(H2,17,18)", "smiles": "Cc1ccsc1c2c3CCCCc3nc(N)c2C#N"}, {"compound_id": 3455608, "pref_name": "1-ISOPROPYL-5-(3-METHOXYPHENYL)IMIDAZOLE", "inchikey": "YVLNXAXMPKNZNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O/c1-10(2)15-9-14-8-13(15)11-5-4-6-12(7-11)16-3/h4-10H,1-3H3", "smiles": "COc1cccc(c1)c2cncn2C(C)C"}, {"compound_id": 3457281, "pref_name": "METHYL(1S,3S)-2,2-DIMETHYL-3-[(Z)-2-PHENYLVINYL]CYCLOPROPANE-1-CARBOXYLATE", "inchikey": "VIMNPLWHPFATBD-GWJJPBGRSA-N", "inchi": "InChI=1S/C15H18O2/c1-15(2)12(13(15)14(16)17-3)10-9-11-7-5-4-6-8-11/h4-10,12-13H,1-3H3/b10-9-/t12-,13+/m0/s1", "smiles": "COC(=O)[C@H]1[C@H](\\C=C/c2ccccc2)C1(C)C"}, {"compound_id": 3227913, "pref_name": "NICTINDOLE", "inchikey": "SOOXXPIIPHUERK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O/c1-11(2)16-15(13-7-3-4-8-14(13)19-16)17(20)12-6-5-9-18-10-12/h3-11,19H,1-2H3", "smiles": "CC(C)c1c(C(=O)c2cnccc2)c2c([nH]1)cccc2"}, {"compound_id": 3204773, "pref_name": "4-(AMINOMETHYL)PYROCATECHOL HYDROBROMIDE", "inchikey": "BVFZTXFCZAXSHN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO2.BrH/c8-4-5-1-2-6(9)7(10)3-5;/h1-3,9-10H,4,8H2;1H", "smiles": "Br.OC1=CC=C(C=C1O)CN"}, {"compound_id": 3243773, "pref_name": "1-(2-HYDROXY-5-METHYLPHENYL)DODECAN-1-ONE OXIME", "inchikey": "OOXQDZTUGOJLHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31NO2/c1-3-4-5-6-7-8-9-10-11-12-18(20-22)17-15-16(2)13-14-19(17)21/h13-15,21-22H,3-12H2,1-2H3", "smiles": "CCCCCCCCCCCC(=NO)c1cc(C)ccc1O"}, {"compound_id": 3230773, "pref_name": "CYCLOSPORINE_A", "inchikey": "PMATZTZNYRCHOR-UITTWSBISA-N", "inchi": "InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41-,42+,43-,44-,45-,46+,47+,49+,50+,51-,52-/m1/s1", "smiles": "C/C=C/C[C@@H](C)[C@H]([C@@H]1C(=N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=N[C@H](C)C(=N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C)O)O)O)O)O"}, {"compound_id": 3457048, "pref_name": "6-(ETHYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "ZOYYTOUKXDTYGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3S2/c1-3-13-8-6-4-5-7(9-8)12-14(2,10)11/h4-6H,3H2,1-2H3", "smiles": "CCSc1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3250473, "pref_name": "[D-LEU1,D-MEO-GLU6]MC-LR", "inchikey": "FDKBJUJOGLCGGN-SGPOGQQTSA-N", "inchi": "InChI=1S/C53H82N10O12/c1-29(2)25-40-49(69)61-41(26-30(3)4)50(70)62-44(51(71)72)34(8)46(66)58-38(19-16-24-56-53(54)55)48(68)57-37(21-20-31(5)27-32(6)42(74-11)28-36-17-14-13-15-18-36)33(7)45(65)59-39(52(73)75-12)22-23-43(64)63(10)35(9)47(67)60-40/h13-15,17-18,20-21,27,29-30,32-34,37-42,44H,9,16,19,22-26,28H2,1-8,10-12H3,(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H,61,69)(H,62,70)(H,71,72)(H4,54,55,56)/b21-20+,31-27+/t32-,33-,34-,37-,38-,39+,40+,41-,42-,44+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(OC)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3220929, "pref_name": "ETHYL 2-CHLORONICOTINATE", "inchikey": "PMIMPBYTPPRBGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1cccnc1Cl"}, {"compound_id": 3456811, "pref_name": "5-DIETHOXYMETHYL-2-METHOXY-5-PHENYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "NSUNHBPWCYQALW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22NO4PS/c1-4-17-13(18-5-2)14(12-9-7-6-8-10-12)11-15-20(21,16-3)19-14/h6-10,13H,4-5,11H2,1-3H3,(H,15,21)", "smiles": "CCOC(OCC)C1(CNP(=S)(OC)O1)c2ccccc2"}, {"compound_id": 3235359, "pref_name": "2-ETHYL-2-(HYDROXYMETHYL)PROPANE-1,3-DIYL DIDOCOSANOATE", "inchikey": "FZRXTKKJZHXPKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H98O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(52)54-46-50(6-3,45-51)47-55-49(53)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h51H,4-47H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3432449, "pref_name": "SALANNIN", "inchikey": "CJHBVBNPNXOWBA-NCVPXDMDSA-N", "inchi": "InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9-/t21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@@]2(C)[C@H](C[C@@H](OC(=O)C)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@H](C(=C5[C@@]14C)C)c6cocc6)[C@H]23)OC(=O)\\C(=C/C)\\C"}, {"compound_id": 2127213, "pref_name": "LIOTHYRONINE", "inchikey": "AUYYCJSJGJYCDS-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1", "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O"}, {"compound_id": 3201724, "pref_name": "2-ETHYLHEXYL (9Z,12Z)-OCTADECA-9,12-DIENOATE", "inchikey": "PSAAPHZQPIWZFX-HDXUUTQWSA-N", "inchi": "InChI=1/C26H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h11-12,14-15,25H,4-10,13,16-24H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3245813, "pref_name": "1',2'-DIHYDRO-6'-HYDROXY-3,4'-DIMETHYL-2'-OXO-5'-[[4-(PHENYLAZO)PHENYL]AZO]-1,3'-BIPYRIDINIUM CHLORIDE", "inchikey": "YFDDDHSGJRONOY-UHFFFAOYSA-N", "inchi": "InChI=1/C24H20N6O2.2ClH/c1-16-7-6-14-30(15-16)22-17(2)21(23(31)25-24(22)32)29-28-20-12-10-19(11-13-20)27-26-18-8-4-3-5-9-18;;/h3-15H,1-2H3,(H-,25,26,28,31,32);2*1H", "smiles": "[Cl-].[Cl-].O=C1C(=C(C(N=NC2=CC=C(N=NC=3C=CC=CC3)C=C2)=C(O)[NH2+]1)C)[N+]=4C=CC=C(C4)C"}, {"compound_id": 3429377, "pref_name": "2-(4-CHLOROPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "KXPXLAZHNMFWDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNO/c16-13-8-6-12(7-9-13)15-17-14(10-18-15)11-4-2-1-3-5-11/h1-9,14H,10H2", "smiles": "Clc1ccc(cc1)C2=NC(CO2)c3ccccc3"}, {"compound_id": 3207201, "pref_name": "TETRASODIUM 3,3'-[(3,3'-DIMETHYL[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[5-AMINO-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE]", "inchikey": "GLNADSQYFUSGOU-UHFFFAOYSA-J", "inchi": "InChI=1/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(N)C2=C(O)C(N=NC3=CC=C(C=C3C)C4=CC=C(N=NC=5C(O)=C6C(N)=CC(=CC6=CC5S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C4)C)=C(C=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 3248465, "pref_name": "2-[2-TERT-BUTOXYPROPOXY]PROPAN-1-OL", "inchikey": "GYIXQTJAIAZSHP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O3/c1-8(6-11)12-7-9(2)13-10(3,4)5/h8-9,11H,6-7H2,1-5H3", "smiles": "OCC(OCC(OC(C)(C)C)C)C"}, {"compound_id": 2321938, "pref_name": "ABT-126", "inchikey": "QZDCYUCETTWCMO-CDFKWJNJSA-N", "inchi": "InChI=1S/C17H19N3OS/c1-2-4-12(5-3-1)16-18-19-17(22-16)21-15-13-6-11-7-14(15)10-20(8-11)9-13/h1-5,11,13-15H,6-10H2/t11?,13-,14?,15-/m0/s1", "smiles": "c1ccc(-c2nnc(O[C@@H]3C4CC5C[C@H]3CN(C5)C4)s2)cc1"}, {"compound_id": 3445097, "pref_name": "3-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)PROPYL 2,5-DIFLUOROBENZOATE", "inchikey": "XLJIPSKXAIARPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F2NO4/c19-11-6-7-15(20)14(10-11)18(24)25-9-3-8-21-16(22)12-4-1-2-5-13(12)17(21)23/h1-2,4-7,10H,3,8-9H2", "smiles": "Fc1ccc(F)c(c1)C(=O)OCCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 2320788, "pref_name": "2-OCTYL CYANOACRYLATE", "inchikey": "CQVWXNBVRLKXPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO2/c1-4-5-6-7-8-11(3)15-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3", "smiles": "C=C(C#N)C(=O)OC(C)CCCCCC"}, {"compound_id": 3261137, "pref_name": "METHYL 2-METHYLBUTYRATE", "inchikey": "OCWLYWIFNDCWRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3", "smiles": "CCC(C)C(=O)OC"}, {"compound_id": 3228957, "pref_name": "2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHYL PALMITATE", "inchikey": "KDXRKUWZYUGWKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-20-26-19-18-25-17-16-23/h23H,2-21H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCOCCOCCO"}, {"compound_id": 3434381, "pref_name": "BACILLOMYCIN D(C14)", "inchikey": "HLSPZWSBIMJSOK-LPBBGKEJSA-N", "inchi": "InChI=1S/C48H73N9O16/c1-26(2)11-8-6-4-5-7-9-12-29-22-38(62)51-33(24-40(65)66)44(69)53-32(21-28-14-16-30(60)17-15-28)43(68)54-34(23-37(49)61)48(73)57-20-10-13-36(57)46(71)52-31(18-19-39(63)64)42(67)55-35(25-58)45(70)56-41(27(3)59)47(72)50-29/h14-17,26-27,29,31-36,41,58-60H,4-13,18-25H2,1-3H3,(H2,49,61)(H,50,72)(H,51,62)(H,52,71)(H,53,69)(H,54,68)(H,55,67)(H,56,70)(H,63,64)(H,65,66)/t27-,29?,31+,32-,33+,34-,35-,36+,41+/m1/s1", "smiles": "CC(C)CCCCCCCCC1CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1"}, {"compound_id": 3252638, "pref_name": "NAPROPAMIDE", "inchikey": "WXZVAROIGSFCFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)C(C)OC1=C2C=CC=CC2=CC=C1"}, {"compound_id": 3219378, "pref_name": "1,2-DIPHENYLETHANOL", "inchikey": "GBGXVCNOKWAMIP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14-15H,11H2", "smiles": "OC(C=1C=CC=CC1)CC=2C=CC=CC2"}, {"compound_id": 3206376, "pref_name": "CARBAMIC ACID, [2-[(2-CHLORO-4-NITROPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]-, 2-ETHOXYETHYL ESTER", "inchikey": "BASKGNLLUQTLND-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26ClN5O5/c1-4-26(5-2)15-7-10-19(20(14-15)23-21(28)32-12-11-31-6-3)25-24-18-9-8-16(27(29)30)13-17(18)22/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,28)/b25-24-", "smiles": "CCOCCOC(=O)Nc1c(ccc(c1)N(CC)CC)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3240582, "pref_name": "DISODIUM 3,3'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS(4-AMINONAPHTHALENE-1-SULPHONATE)", "inchikey": "XVJNOIOHMFFFIP-UHFFFAOYSA-L", 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"O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCS(C)(=O)=O)=O)=O)=O)=O"}, {"compound_id": 3456675, "pref_name": "(Z)-1,1,1-TRIFLUORO-3-(8-METHOXY-4,8-DIMETHYLNON-3-ENYLTHIO)PROPAN-2-ONE", "inchikey": "WYVVOTBRVYMMFA-WQLSENKSSA-N", "inchi": "InChI=1S/C15H25F3O2S/c1-12(7-5-9-14(2,3)20-4)8-6-10-21-11-13(19)15(16,17)18/h8H,5-7,9-11H2,1-4H3/b12-8-", "smiles": "COC(C)(C)CCC\\C(=C/CCSCC(=O)C(F)(F)F)\\C"}, {"compound_id": 3202588, "pref_name": "SODIUM 2-[[[2-CHLORO-4-[[1-(3-CHLOROPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-5-HYDROXYPHENYL]SULPHONYL]AMINO]BENZOATE", "inchikey": "ZSNAWJQXWUXEBG-UHFFFAOYSA-M", "inchi": "InChI=1/C23H17Cl2N5O6S.Na/c1-12-21(22(32)30(28-12)14-6-4-5-13(24)9-14)27-26-18-10-16(25)20(11-19(18)31)37(35,36)29-17-8-3-2-7-15(17)23(33)34;/h2-11,21,29,31H,1H3,(H,33,34);/q;+1/p-1", "smiles": 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"HLIGKHFHQXRAOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5,14-15H2", "smiles": "Nc1ccc(O)c(Cc2cc(N)ccc2O)c1"}, {"compound_id": 3192906, "pref_name": "DISODIUM 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-4-[[3-SULPHONATO-4-[(2,5,6-TRICHLOROPYRIMIDIN-4-YL)AMINO]PHENYL]AMINO]ANTHRACENE-2-SULPHONATE", "inchikey": "FYMOBWPMQLSRNE-UHFFFAOYSA-L", "inchi": "InChI=1/C24H14Cl3N5O8S2.2Na/c25-18-22(26)31-24(27)32-23(18)30-12-6-5-9(7-14(12)41(35,36)37)29-13-8-15(42(38,39)40)19(28)17-16(13)20(33)10-3-1-2-4-11(10)21(17)34;;/h1-8,29H,28H2,(H,30,31,32)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(NC=5N=C(Cl)N=C(Cl)C5Cl)C(=C4)S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]"}, {"compound_id": 3427413, "pref_name": "3-((3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)(3-(3-TERT-BUTYLPHENOXY)PHENYL)AMINO)-1,1,1-TRIFLUOROPROPAN-2-OL ", "inchikey": "KBCYRJMHJBESOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28F7NO3/c1-26(2,3)19-8-5-10-21(14-19)38-22-11-6-9-20(15-22)36(17-24(37)27(31,32)33)16-18-7-4-12-23(13-18)39-28(34,35)25(29)30/h4-15,24-25,37H,16-17H2,1-3H3", "smiles": "CC(C)(C)c1cccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)c1"}, {"compound_id": 3452269, "pref_name": "1-(4-METHYLSULFANYL-PHENYL)-3-[2-(6-NITRO-4-OXO-2-PHENYL-4H-QUINAZOLIN-3-YL)-ETHYL]-UREA", "inchikey": "PWSMJPWFECQWFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N5O4S/c1-34-19-10-7-17(8-11-19)26-24(31)25-13-14-28-22(16-5-3-2-4-6-16)27-21-12-9-18(29(32)33)15-20(21)23(28)30/h2-12,15H,13-14H2,1H3,(H2,25,26,31)", "smiles": "CSc1ccc(NC(=O)NCCN2C(=O)c3cc(ccc3N=C2c4ccccc4)[N+](=O)[O-])cc1"}, {"compound_id": 3196224, "pref_name": "2,3-BIS[(2-ETHYLHEXYL)OXY]PROPAN-1-OL", "inchikey": "BRPQFUCEJUMNGY-UHFFFAOYSA-N", "inchi": "InChI=1/C19H40O3/c1-5-9-11-17(7-3)14-21-16-19(13-20)22-15-18(8-4)12-10-6-2/h17-20H,5-16H2,1-4H3", "smiles": "OCC(OCC(CC)CCCC)COCC(CC)CCCC"}, {"compound_id": 3210983, "pref_name": "2,4-UNDECADIENAL", "inchikey": "UVIUIIFPIWRILL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3", "smiles": "CCCCCCC=CC=CC=O"}, {"compound_id": 3209607, "pref_name": "15BETA-HYDROXYTESTOSTERONE", "inchikey": "KYGUQDTWUBBBSD-XJBBOAPUSA-N", "inchi": "InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15-,16+,17-,18+,19-/m1/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C[C@H]([C@@H]12)O)O"}, {"compound_id": 3226840, "pref_name": "DEFLAZACORT", "inchikey": "FBHSPRKOSMHSIF-GRMWVWQJSA-N", "inchi": "InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C"}, {"compound_id": 3216205, "pref_name": "FLUVALINATE", "inchikey": "INISTDXBRIBGOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3", "smiles": "CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1"}, {"compound_id": 3193428, "pref_name": "3-HYDROXY-4-AMINOPYRIDINE", "inchikey": "DBDKLFOUWUHPDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7)", "smiles": "c1c[nH]cc(c1=N)O"}, {"compound_id": 3201181, "pref_name": "4,4-DIMETHYL-2-PHENYL-2-OXAZOLINE", "inchikey": "UGNSMKDDFAUGFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO/c1-11(2)8-13-10(12-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3", "smiles": "CC1(C)COC(=N1)c1ccccc1"}, {"compound_id": 2320826, "pref_name": "LADOSTIGIL", "inchikey": "LHXOCOHMBFOVJS-OAHLLOKOSA-N", "inchi": "InChI=1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t15-/m1/s1", "smiles": "C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21"}, {"compound_id": 3436713, "pref_name": "(2-O-TOLYLETHYLIDENE)HYDRAZINE", "inchikey": "PRUMUAAHGPKUEG-YRNVUSSQSA-N", "inchi": "InChI=1S/C9H12N2/c1-8-4-2-3-5-9(8)6-7-11-10/h2-5,7H,6,10H2,1H3/b11-7+", "smiles": "Cc1ccccc1C\\C=N\\N"}, {"compound_id": 3431993, "pref_name": "BENODANIL", "inchikey": "LJOZMWRYMKECFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)", "smiles": "Ic1ccccc1C(=O)Nc2ccccc2"}, {"compound_id": 3202957, "pref_name": "N,N,N,-TRIETHYLETHANAMINIUM 1,1,2,2,3,3,4,4,4-NONAFLUOROBUTANE-1-SULFONATE", "inchikey": "YHJYQOPSLSJYOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19F9NO3S/c1-5-22(6-2,7-3)8(4)25-26(23,24)12(20,21)10(15,16)9(13,14)11(17,18)19/h8H,5-7H2,1-4H3/q+1", "smiles": "CC[N+](CC)(CC)C(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3193160, "pref_name": "OCTANOYL-COENZYME A", "inchikey": "KQMZYOXOBSXMII-CECATXLMSA-N", "inchi": "InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1", "smiles": "CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O"}, {"compound_id": 3455784, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6,7-DIHYDRO-5H-CYCLOPENTA[D]PYRIMIDIN-4-OL", "inchikey": "BKQSWBXHEMVUHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O/c1-7-6-8(2)16(15-7)12-13-10-5-3-4-9(10)11(17)14-12/h6H,3-5H2,1-2H3,(H,13,14,17)", "smiles": "Cc1cc(C)n(n1)c2nc(O)c3CCCc3n2"}, {"compound_id": 3211069, "pref_name": "N-[3-(TRIMETHOXYSILYL)PROPYL]BUTYLAMINE", "inchikey": "XCOASYLMDUQBHW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H25NO3Si/c1-5-6-8-11-9-7-10-15(12-2,13-3)14-4/h11H,5-10H2,1-4H3", "smiles": "O(C)[Si](OC)(OC)CCCNCCCC"}, {"compound_id": 3200875, "pref_name": "METHYL 3-(ACETOXY)ISOCROTONATE", "inchikey": "DEJKBQLJBNGQIU-SNAWJCMRSA-N", "inchi": "InChI=1/C7H10O4/c1-5(11-6(2)8)4-7(9)10-3/h4H,1-3H3", "smiles": "O=C(OC)C=C(OC(=O)C)C"}, {"compound_id": 3205505, "pref_name": "BIS(2-HYDROXYETHYL)METHYL(3-(PERFLUORODECYL)-2-HYDROXYPROPYL)AMMONIUM IODIDE", "inchikey": "MUAOZRGEITXUSH-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H19F21NO3/c1-40(2-4-41,3-5-42)7-8(43)6-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h8,41-43H,2-7H2,1H3/q+1", "smiles": "[I-].C[N+](CCO)(CCO)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3229817, "pref_name": "TRISODIUM 5-[(7-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-8-[[4-(PHENYLAZO)-6-SULPHONATONAPHTHYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "PIQVJYULRMZYIJ-UHFFFAOYSA-K", "inchi": "InChI=1/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-31-13-15-33(29-19-24(55(48,49)50)9-11-26(29)31)41-40-30-12-14-32(39-38-22-4-2-1-3-5-22)28-18-23(54(45,46)47)8-10-25(28)30;;;/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(N=NC4=C(O)C5=CC(N)=CC=C5C=C4S(=O)(=O)[O-])C=6C=CC(=CC36)S(=O)(=O)[O-])=CC=C(N=NC=7C=CC=CC7)C2C1"}, {"compound_id": 3252895, "pref_name": "1,3-PROPANEDIAMINE, N,N'-BIS(3-PHENYL-2-PROPENYLIDENE)-", "inchikey": "HDFJFEQZDSFGBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2/c1-3-10-20(11-4-1)14-7-16-22-18-9-19-23-17-8-15-21-12-5-2-6-13-21/h1-8,10-17H,9,18-19H2/b14-7+,15-8+,22-16+,23-17+", "smiles": "C(CN=C/C=C/c1ccccc1)CN=C/C=C/c1ccccc1"}, {"compound_id": 3460855, "pref_name": "(Z)-3-BROMO-4-(3-(4-FLUOROPHENYL)-1-(4-NITROPHENYL)-1HPYRAZOL-4-YL)BUT-3-EN-2-ONE", "inchikey": "VUWRKTNPWCNTCQ-ZDLGFXPLSA-N", "inchi": "InChI=1S/C19H13BrFN3O3/c1-12(25)18(20)10-14-11-23(16-6-8-17(9-7-16)24(26)27)22-19(14)13-2-4-15(21)5-3-13/h2-11H,1H3/b18-10-", "smiles": "CC(=O)\\C(=C\\c1cn(nc1c2ccc(F)cc2)c3ccc(cc3)[N+](=O)[O-])\\Br"}, {"compound_id": 3202927, "pref_name": "BENZOIC ACID, 4-[(1-OXOHEXYL)OXY]-, 4-PROPYLPHENYL ESTER", "inchikey": "KGYHDKQBNLIFKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26O4/c1-3-5-6-8-21(23)25-19-15-11-18(12-16-19)22(24)26-20-13-9-17(7-4-2)10-14-20/h9-16H,3-8H2,1-2H3", "smiles": "CCCCCC(=O)Oc1ccc(cc1)C(=O)Oc1ccc(CCC)cc1"}, {"compound_id": 3246869, "pref_name": "(-)-[3-CYANO-3-(3,4-DIMETHOXYPHENYL)HEX-6-YL][2-(3,4-DIMETHOXYPHENYL)ETHYL]METHYLAMMONIUM CHLORIDE", "inchikey": "GXSNJQVFIBEXRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H36N2O4.ClH/c1-7-26(19-27,21-10-12-23(30-4)25(18-21)32-6)14-8-15-28(2)16-13-20-9-11-22(29-3)24(17-20)31-5;/h9-12,17-18H,7-8,13-16H2,1-6H3;1H", "smiles": "[Cl-].N#CC(C1=CC=C(OC)C(OC)=C1)(CC)CCC[NH+](C)CCC2=CC=C(OC)C(OC)=C2"}, {"compound_id": 3249246, "pref_name": "1,2-ETHANEDIAMINE, N,N-DIMETHYL-N'-(PHENYLMETHYL)-", "inchikey": "LLSJAFHDYCTFCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2/c1-13(2)9-8-12-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3", "smiles": "CN(C)CCNCc1ccccc1"}, {"compound_id": 3240896, "pref_name": "HEXADECYLMALONIC ACID", "inchikey": "MVDKKZZVTWHVMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h17H,2-16H2,1H3,(H,20,21)(H,22,23)", "smiles": "CCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O"}, {"compound_id": 3428248, "pref_name": "ISONICOTINIC ACID OCTYL ESTER", "inchikey": "GGLVNUJXRYCZHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-2-3-4-5-6-7-12-17-14(16)13-8-10-15-11-9-13/h8-11H,2-7,12H2,1H3", "smiles": "CCCCCCCCOC(=O)c1ccncc1"}, {"compound_id": 3245159, "pref_name": "6-HYDROXYMETHYLBENZO[A]PYRENE", "inchikey": "FJQLVOHCPDYIFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14O/c22-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11,22H,12H2", "smiles": "c1ccc2c(c1)c1ccc3cccc4ccc(c2CO)c1c34"}, {"compound_id": 3235904, "pref_name": "DODECLONIUM BROMIDE", "inchikey": "CKGHXNXUAQJNMJ-UHFFFAOYSA-M", "inchi": "InChI=1/C22H39ClNO.BrH/c1-4-5-6-7-8-9-10-11-12-13-18-24(2,3)19-20-25-22-16-14-21(23)15-17-22;/h14-17H,4-13,18-20H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].ClC1=CC=C(OCC[N+](C)(C)CCCCCCCCCCCC)C=C1"}, {"compound_id": 3210780, "pref_name": "VIPROSTOL", "inchikey": "TWCQWABAGCMHLL-XOPJCJAOSA-N", "inchi": "InChI=1S/C23H36O5/c1-4-6-15-23(27,5-2)16-11-13-19-18(20(24)17-21(19)25)12-9-7-8-10-14-22(26)28-3/h5,7,9,11,13,18-19,21,25,27H,2,4,6,8,10,12,14-17H2,1,3H3/b9-7+,13-11+/t18-,19-,21?,23?/m1/s1", "smiles": "CCCCC(O)(C/C=C/[C@H]1C(O)CC(=O)[C@@H]1CC=CCCCC(=O)OC)C=C"}, {"compound_id": 3442016, "pref_name": "(E-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(NITRO(THIOCYANATO)METHYLENE)-2,3-DIHYDRO-1H-BENZO[D]IMIDAZOLE", "inchikey": "OZAXBUPIDPVDQK-CCEZHUSRSA-N", "inchi": "InChI=1S/C15H10ClN5O2S/c16-13-6-5-10(7-18-13)8-20-12-4-2-1-3-11(12)19-14(20)15(21(22)23)24-9-17/h1-7,19H,8H2/b15-14+", "smiles": "[O-][N+](=O)\\C(=C/1\\Nc2ccccc2N1Cc3ccc(Cl)nc3)\\SC#N"}, {"compound_id": 3432261, "pref_name": "SID26661162 ", "inchikey": "BUWAYMSRXIGLRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O4S/c1-4-9-20-18(23)16-15(22-26-17(16)19(24)21-10-5-2)12-27-14-8-6-7-13(11-14)25-3/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,20,23)(H,21,24)", "smiles": "CCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NCCC"}, {"compound_id": 3429823, "pref_name": "4-CHLORO-3-METHYL-5,8-DIOXO-5,8-DIHYDRONAPHTHALEN-1-YL ACETATE", "inchikey": "VVSLJEVVISWLNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO4/c1-6-5-10(18-7(2)15)11-8(16)3-4-9(17)12(11)13(6)14/h3-5H,1-2H3", "smiles": "CC(=O)Oc1cc(C)c(Cl)c2C(=O)C=CC(=O)c12"}, {"compound_id": 3201517, "pref_name": "ANTHRA[1,9-CD]PYRAZOL-6(2H)-ONE, 9-CHLORO-2-[2-(1-METHYLETHYL)-7-OXO-7H-BENZ[DE]ANTHRACEN-3-YL]-", "inchikey": "HQYKQKYCFCRGGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H21ClN2O2/c1-17(2)25-16-26-19-7-3-4-8-20(19)33(38)23-10-5-9-22(29(23)26)32(25)37-28-12-6-11-24-30(28)31(36-37)27-15-18(35)13-14-21(27)34(24)39/h3-17H,1-2H3", "smiles": "CC(C)c1cc2c3c(cccc3c1n1nc3c4c(cccc14)c(=O)c1c3cc(Cl)cc1)C(=O)c1ccccc21"}, {"compound_id": 3214776, "pref_name": "MITOZOLOMIDE", "inchikey": "QXYYYPFGTSJXNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN6O2/c8-1-2-14-7(16)13-3-10-4(5(9)15)6(13)11-12-14/h3H,1-2H2,(H2,9,15)", "smiles": "NC(=O)c1c2nnn(CCCl)c(=O)n2cn1"}, {"compound_id": 3230637, "pref_name": "1,4:3,6-DIANHYDRO-D-GLUCITOL MONOOLEATE", "inchikey": "JDRAOGVAQOVDEB-ANOHMWSOSA-N", "inchi": "InChI=1/C24H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)29-21-19-28-23-20(25)18-27-24(21)23/h9-10,20-21,23-25H,2-8,11-19H2,1H3", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12"}, {"compound_id": 3433337, "pref_name": "6-F-4-VAL-D-DIBOA", "inchikey": "YYCXOCZEXPTWMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14FNO4/c1-2-3-4-13(17)19-15-10-7-9(14)5-6-11(10)18-8-12(15)16/h5-7H,2-4,8H2,1H3", "smiles": "CCCCC(=O)ON1C(=O)COc2ccc(F)cc12"}, {"compound_id": 3435710, "pref_name": "1-[1-(2,5-DIHYDROXYPHENYL)-3-(4-METHOXYPHENYL)ALLYLIDENE]-4-(4-BROMOPHENYL)SEMICARBAZIDE", "inchikey": "CACCGMCSLFGKHB-CJOQMGBKSA-N", "inchi": "InChI=1S/C23H20BrN3O4/c1-31-19-10-2-15(3-11-19)4-12-21(20-14-18(28)9-13-22(20)29)26-27-23(30)25-17-7-5-16(24)6-8-17/h2-14,28-29H,1H3,(H2,25,27,30)/b12-4+,26-21+", "smiles": "COc1ccc(\\C=C\\C(=N/NC(=O)Nc2ccc(Br)cc2)\\c3cc(O)ccc3O)cc1"}, {"compound_id": 3232351, "pref_name": "1,4-BIS(TRICHLOROMETHYL)BENZENE", "inchikey": "OTEKOJQFKOIXMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H", "smiles": "ClC(Cl)(Cl)c1ccc(cc1)C(Cl)(Cl)Cl"}, {"compound_id": 3246693, "pref_name": "5-MERCAPTO-O-ANISIC ACID", "inchikey": "FNDCOFKQOCGHEI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8O3S/c1-11-7-3-2-5(12)4-6(7)8(9)10/h2-4,12H,1H3,(H,9,10)", "smiles": "O=C(O)C1=CC(S)=CC=C1OC"}, {"compound_id": 3429475, "pref_name": "(S)-2-(5-(3-(4-ETHOXYPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "ILAWTYKZSXTVGV-KRWDZBQOSA-N", "inchi": "InChI=1S/C22H26O5/c1-2-25-18-6-8-19(9-7-18)26-12-3-13-27-20-10-11-21-16(14-20)4-5-17(21)15-22(23)24/h6-11,14,17H,2-5,12-13,15H2,1H3,(H,23,24)/t17-/m0/s1", "smiles": "CCOc1ccc(OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)cc1"}, {"compound_id": 3455486, "pref_name": "N-(1-((6-CHLORO-5-PHENYLPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "MUPHCSPQJDQVNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClN5O2/c16-14-13(12-4-2-1-3-5-12)8-11(9-18-14)10-20-7-6-17-15(20)19-21(22)23/h1-5,8-9H,6-7,10H2,(H,17,19)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1Cc2cnc(Cl)c(c2)c3ccccc3"}, {"compound_id": 3437741, "pref_name": "2-DIETHYLAMINO-N-[5-(4-FLUOROBENZYL)-[1,3,4]THIADIAZOL-2-YL]ACETAMIDE", "inchikey": "STFXQZXIBKJFEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19FN4OS/c1-3-20(4-2)10-13(21)17-15-19-18-14(22-15)9-11-5-7-12(16)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,17,19,21)", "smiles": "CCN(CC)CC(=O)Nc1nnc(Cc2ccc(F)cc2)s1"}, {"compound_id": 3223672, "pref_name": "2,4-DIOXASPIRO[5.5]UNDEC-8-ENE, 3-ETHYL-", "inchikey": "HGDOZLGKGGHYFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-2-10-12-8-11(9-13-10)6-4-3-5-7-11/h3-4,10H,2,5-9H2,1H3", "smiles": "CCC1OCC2(CCC=CC2)CO1"}, {"compound_id": 3203271, "pref_name": "2-CHLORO-5-NITROBENZONITRILE", "inchikey": "ZGILLTVEEBNDOB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H", "smiles": "N#CC1=CC(=CC=C1Cl)[N+](=O)[O-]"}, {"compound_id": 3440441, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(4-ETHYLPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "VEUYGVKJTINBRY-ZINJUWMYSA-N", "inchi": "InChI=1S/C29H28O5/c1-4-21-12-14-22(15-13-21)16-17-28(30)23-9-7-10-25(18-23)34-19-24-8-5-6-11-26(24)27(20-32-2)29(31)33-3/h5-18,20H,4,19H2,1-3H3/b17-16+,27-20+", "smiles": "CCc1ccc(\\C=C\\C(=O)c2cccc(OCc3ccccc3\\C(=C/OC)\\C(=O)OC)c2)cc1"}, {"compound_id": 3442710, "pref_name": "6-(5'-CHLORO-2'-PHENYL-1H-INDOL-3'-YL)-4-OXO-1,2,3,4-TETRAHYDRO-2-THIOXOPYRIMIDIN-5-CARBONITRILE", "inchikey": "KPJYGOAUCMXZDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11ClN4OS/c20-11-6-7-14-12(8-11)15(16(22-14)10-4-2-1-3-5-10)17-13(9-21)18(25)24-19(26)23-17/h1-8,22H,(H2,23,24,25,26)", "smiles": "Clc1ccc2[nH]c(c3ccccc3)c(C4=C(C#N)C(=O)NC(=S)N4)c2c1"}, {"compound_id": 3441616, "pref_name": "(E)-13-(HEPTYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "OELDSEBUVDVVNR-BSYVCWPDSA-N", "inchi": "InChI=1S/C21H40N2O2/c1-2-3-4-11-14-19-25-23-20-15-12-9-7-5-6-8-10-13-16-21(24)22-18-17-20/h2-19H2,1H3,(H,22,24)/b23-20+", "smiles": "CCCCCCCO\\N=C\\1/CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 3438650, "pref_name": "N2,N4-BIS(3-CHLORO-4-FLUOROPHENYL)-N6-(4-(4-NITROPHENYL)THIAZOL-2-YL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "KUKMJBJMIYRSGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14Cl2F2N8O2S/c25-16-9-13(3-7-18(16)27)29-21-32-22(30-14-4-8-19(28)17(26)10-14)34-23(33-21)35-24-31-20(11-39-24)12-1-5-15(6-2-12)36(37)38/h1-11H,(H3,29,30,31,32,33,34,35)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2csc(Nc3nc(Nc4ccc(F)c(Cl)c4)nc(Nc5ccc(F)c(Cl)c5)n3)n2"}, {"compound_id": 3243754, "pref_name": "METHYLAMINE", "inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5N/c1-2/h2H2,1H3", "smiles": "CN"}, {"compound_id": 3206767, "pref_name": "(\u00b1)-N-(2-BROMO-3-METHYL-1-OXOBUTYL)-GLYCINE", "inchikey": "JDPOKKNSGDLJEF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12BrNO3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)", "smiles": "O=C(O)CNC(=O)C(Br)C(C)C"}, {"compound_id": 3441323, "pref_name": "N-(2,5-DICHLOROPHENYLCARBAMOYL)-2-OXOCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "WNLGVZDBBSGNGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14Cl2N2O4S/c14-8-5-6-9(15)10(7-8)16-13(19)17-22(20,21)12-4-2-1-3-11(12)18/h5-7,12H,1-4H2,(H2,16,17,19)", "smiles": "Clc1ccc(Cl)c(NC(=O)NS(=O)(=O)C2CCCCC2=O)c1"}, {"compound_id": 3432828, "pref_name": "3,3'-(PYRIDIN-3-YLMETHYLENE)BIS(4,7-DIHYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "FXBQFSDQNSBOAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H15NO8/c26-12-3-5-14-16(8-12)32-23(30)19(21(14)28)18(11-2-1-7-25-10-11)20-22(29)15-6-4-13(27)9-17(15)33-24(20)31/h1-10,18,26-29H", "smiles": "OC1=C(C(C2=C(O)c3ccc(O)cc3OC2=O)c4cccnc4)C(=O)Oc5cc(O)ccc15"}, {"compound_id": 2321437, "pref_name": "REMIMAZOLAM BESYLATE", "inchikey": "QMTKNJZIWGTNTE-LMOVPXPDSA-N", "inchi": "InChI=1S/C21H19BrN4O2.C6H6O3S/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21;7-10(8,9)6-4-2-1-3-5-6/h3-6,8,10-12,17H,7,9H2,1-2H3;1-5H,(H,7,8,9)/t17-;/m0./s1", "smiles": "COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.O=S(=O)(O)c1ccccc1"}, {"compound_id": 3440004, "pref_name": "4-METHYL-N-[4-(4-CHLORO-BENZYLOXY)-PHENYL]-N-(TOLUENE-4-SULFONYL)-BENZENESULFONAMIDE", "inchikey": "UKYXXJBXDVYMTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24ClNO5S2/c1-20-3-15-26(16-4-20)35(30,31)29(36(32,33)27-17-5-21(2)6-18-27)24-11-13-25(14-12-24)34-19-22-7-9-23(28)10-8-22/h3-18H,19H2,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)S(=O)(=O)c4ccc(C)cc4"}, {"compound_id": 3429359, "pref_name": "2-(4-((4'-CHLORO-4-(METHYLCARBAMOYL)BIPHENYL-2-YL)METHOXY)PHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "CDLAJHCAPWVRPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H32ClN3O4/c1-37-34(40)24-11-17-30(22-7-13-27(36)14-8-22)26(19-24)21-43-29-15-9-23(10-16-29)33-38-31-20-25(35(41)42)12-18-32(31)39(33)28-5-3-2-4-6-28/h7-20,28H,2-6,21H2,1H3,(H,37,40)(H,41,42)", "smiles": "CNC(=O)c1ccc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3458419, "pref_name": "1-((3-AMINO-1H-INDAZOL-6-YL)METHYL)-3-(3-AMINOBENZYL)-4-BENZYL-5-HYDROXY-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "FRHCSYHLGWHLJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H36N6O2/c35-27-13-7-12-25(18-27)21-40-31(20-24-10-5-2-6-11-24)32(41)30(17-15-23-8-3-1-4-9-23)39(34(40)42)22-26-14-16-28-29(19-26)37-38-33(28)36/h1-14,16,18-19,30-32,41H,15,17,20-22,35H2,(H3,36,37,38)", "smiles": "Nc1cccc(CN2C(Cc3ccccc3)C(O)C(CCc4ccccc4)N(Cc5ccc6c(N)n[nH]c6c5)C2=O)c1"}, {"compound_id": 3447712, "pref_name": "PROPYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZOATE", "inchikey": "CMELNHMMZONLJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNO4/c1-2-9-24-18(23)14-10-11(7-8-15(14)19)20-16(21)12-5-3-4-6-13(12)17(20)22/h7-8,10H,2-6,9H2,1H3", "smiles": "CCCOC(=O)c1cc(ccc1Cl)N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 3434286, "pref_name": "(E/Z)-13-(2-(4-CHLORO-2-METHYLPHENOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "ZIYBTEMPVFGHEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34ClNO5/c1-19-17-20(25)14-15-22(19)30-18-24(28)31-26-21-11-8-6-4-2-3-5-7-9-13-23(27)29-16-10-12-21/h14-15,17H,2-13,16,18H2,1H3", "smiles": "Cc1cc(Cl)ccc1OCC(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3192929, "pref_name": "BENZENE, 1-BROMO-2,4-DINITRO-", "inchikey": "PBOPJYORIDJAFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H", "smiles": "[O-][N+](=O)c1cc(c(Br)cc1)[N+](=O)[O-]"}, {"compound_id": 3197278, "pref_name": "BENZOIC ACID, 3,4-DIMETHOXY-", "inchikey": "DAUAQNGYDSHRET-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)", "smiles": "COc1ccc(cc1OC)C(O)=O"}, {"compound_id": 3437489, "pref_name": "4-[4-(4-BENZYL-PIPERAZIN-1-YL)-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZINE-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "WFNRNDYOHBCFSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24F3N9O/c31-30(32,33)24-16-22(11-10-21(24)17-34)37-27-38-28(42-14-12-41(13-15-42)18-20-6-2-1-3-7-20)40-29(39-27)43-26-23-8-4-5-9-25(23)35-19-36-26/h1-11,16,19H,12-15,18H2,(H,37,38,39,40)", "smiles": "FC(F)(F)c1cc(Nc2nc(Oc3ncnc4ccccc34)nc(n2)N5CCN(Cc6ccccc6)CC5)ccc1C#N"}, {"compound_id": 3215908, "pref_name": "3-SULPHOPROPYL 3-HYDROXYPROPANE-1-SULPHONATE", "inchikey": "DFPRQLAQGLLHCP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O7S2/c7-3-1-6-15(11,12)13-4-2-5-14(8,9)10/h7H,1-6H2,(H,8,9,10)", "smiles": "O=S(=O)(O)CCCOS(=O)(=O)CCCO"}, {"compound_id": 3211690, "pref_name": "6-(4-CARBOXY-2-ETHYLSULFONYL-5-METHOXYANILINO)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID  (AMISULPRIDE-MET 21 -435)", "inchikey": "WDACQBYVDBLLFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO11S/c1-3-29(25,26)9-4-6(15(21)22)8(27-2)5-7(9)17-14-12(20)10(18)11(19)13(28-14)16(23)24/h4-5,10-14,17-20H,3H2,1-2H3,(H,21,22)(H,23,24)", "smiles": "S(=O)(c1c(NC2OC(C(O)=O)C(O)C(C2O)O)cc(OC)c(C(O)=O)c1)(CC)=O"}, {"compound_id": 3257685, "pref_name": "2-FLUORO-4-HYDROXYBENZONITRILE", "inchikey": "REIVHYDACHXPNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4FNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H", "smiles": "OC1=CC(F)=C(C=C1)C#N"}, {"compound_id": 3444104, "pref_name": "(E)-N-DIETHYL-3-(2-CHLOROPHENYL)-2-(PHENYL)-PROP-2-ENAMIDE", "inchikey": "QDASWNLAOGAPCX-SAPNQHFASA-N", "inchi": "InChI=1S/C19H20ClNO/c1-3-21(4-2)19(22)17(15-10-6-5-7-11-15)14-16-12-8-9-13-18(16)20/h5-14H,3-4H2,1-2H3/b17-14+", "smiles": "CCN(CC)C(=O)\\C(=C\\c1ccccc1Cl)\\c2ccccc2"}, {"compound_id": 3233637, "pref_name": "ALPHA-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-HEPTADECAFLUORONONYL)AZIRIDINE-1-ETHANOL", "inchikey": "SONGXJCUEWDGMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F17NO/c14-6(15,3-5(32)4-31-1-2-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5,32H,1-4H2", "smiles": "OC(CN1CC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2128272, "pref_name": "SPIRAMYCIN", "inchikey": "ACTOXUHEUCPTEW-CEUOBAOPSA-N", "inchi": "InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1", "smiles": "CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O"}, {"compound_id": 3244649, "pref_name": "METHYL 3-PHENYL-L-ALANINATE", "inchikey": "VSDUZFOSJDMAFZ-VIFPVBQESA-N", "inchi": "InChI=1/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3", "smiles": "O=C(OC)C(N)CC=1C=CC=CC1"}, {"compound_id": 3428525, "pref_name": "2-CHLORO-N-(4-CHLOROPHENYL)-5-(N-(4-ISOBUTYL-4H-1,2,4-TRIAZOL-3-YL)SULFAMOYL)-4-MERCAPTOBENZAMIDE ", "inchikey": "LYABGRNWDJSGCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19Cl2N5O3S2/c1-11(2)9-26-10-22-24-19(26)25-31(28,29)17-7-14(15(21)8-16(17)30)18(27)23-13-5-3-12(20)4-6-13/h3-8,10-11,30H,9H2,1-2H3,(H,23,27)(H,24,25)", "smiles": "CC(C)Cn1cnnc1NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3)c(Cl)cc2S"}, {"compound_id": 3236012, "pref_name": "PHOSPHORIC ACID, ISOOCTYL DIPHENYL ESTER", "inchikey": "RCRYBQKHEDNBDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27O4P/c1-18(2)12-6-5-11-17-22-25(21,23-19-13-7-3-8-14-19)24-20-15-9-4-10-16-20/h3-4,7-10,13-16,18H,5-6,11-12,17H2,1-2H3", "smiles": "CC(C)CCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 2124056, "pref_name": "FOSFOMYCIN TROMETHAMINE", "inchikey": "QZJIMDIBFFHQDW-LMLSDSMGSA-N", "inchi": "InChI=1S/C4H11NO3.C3H7O4P/c5-4(1-6,2-7)3-8;1-2-3(7-2)8(4,5)6/h6-8H,1-3,5H2;2-3H,1H3,(H2,4,5,6)/t;2-,3+/m.0/s1", "smiles": "C[C@@H]1O[C@@H]1P(=O)(O)O.NC(CO)(CO)CO"}, {"compound_id": 3248502, "pref_name": "OXODEOXY GUANOSINE", "inchikey": "CSFDEODRLMJPFZ-RBAIJXOFSA-N", "inchi": "InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,10,16-17,19H,1-2H2,(H2,11,14,18)/t3-,4+,5?,10?/m0/s1", "smiles": "NC1=NC(=O)C2=NC(O)N(C3C[C@H](O)[C@@H](CO)O3)C2=N1"}, {"compound_id": 3228473, "pref_name": "1-BROMO-1,2,2-TRIPHENYLETHANE", "inchikey": "PXVGWCYECQPJFN-UHFFFAOYSA-N", "inchi": "InChI=1/C20H17Br/c21-20(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19-20H", "smiles": "BrC(C=1C=CC=CC1)C(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3211636, "pref_name": "HEXAHYDRO-1H-AZEPINE-1-CARBALDEHYDE", "inchikey": "AIPVTTKYSPOWFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c9-7-8-5-3-1-2-4-6-8/h7H,1-6H2", "smiles": "O=CN1CCCCCC1"}, {"compound_id": 3206749, "pref_name": "2,6-TOLUENEDIAMINE", "inchikey": "RLYCRLGLCUXUPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3", "smiles": "Cc1c(N)cccc1N"}, {"compound_id": 3232342, "pref_name": "2,6-DIHDROXYANTHRAQUINONE", "inchikey": "APAJFZPFBHMFQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H", "smiles": "OC1=CC=C2C(=O)C3=CC(O)=CC=C3C(=O)C2=C1"}, {"compound_id": 3204371, "pref_name": "PENTANE,3,3-DIMETHYL-", "inchikey": "AEXMKKGTQYQZCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3", "smiles": "CCC(C)(C)CC"}, {"compound_id": 3457592, "pref_name": "8-ACETYLOXY-20-ETHYL-3,13,15-TRIHYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITAN-14-YL BENZOATE(3-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA) ", "inchikey": "XFSBVAOIAHNAPC-SZKNDIEASA-N", "inchi": "InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23-,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1", "smiles": "CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](OC(=O)C)([C@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6OC(=O)c7ccccc7"}, {"compound_id": 3232691, "pref_name": "2-PHENYLACETIC ACID", "inchikey": "WLJVXDMOQOGPHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)", "smiles": "c1ccc(cc1)CC(=O)O"}, {"compound_id": 3216195, "pref_name": "3-METHYLCYCLOHEXANE-1,2-DIONE", "inchikey": "JDXJKLGWPNXSHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3", "smiles": "CC1CCCC(=O)C1=O"}, {"compound_id": 3200105, "pref_name": "(4-AMINO-2-IMINO-2,3-DIHYDROPTERIDIN-6-YL)METHANOL", "inchikey": "CYNARAWTVHQHDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1,14H,2H2,(H4,8,9,10,12,13)", "smiles": "Nc1nc(N)c2nc(CO)cnc2n1"}, {"compound_id": 3194329, "pref_name": "N-ACETYL-L-TRYPTOPHANAMIDE", "inchikey": "KVVNHTMDRVYYII-NSHDSACASA-N", "inchi": "InChI=1/C13H15N3O2/c1-8(17)16-13(18)11(14)6-9-7-15-12-5-3-2-4-10(9)12/h2-5,7,11,15H,6,14H2,1H3,(H,16,17,18)", "smiles": "CC(=O)NC(=O)[C@@H](N)Cc2cnc1ccccc12"}, {"compound_id": 3238581, "pref_name": "3-PHENYLBUTAN-1-OL", "inchikey": "SQGBBDFDRHDJCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3", "smiles": "OCCC(C=1C=CC=CC1)C"}, {"compound_id": 3248037, "pref_name": "NP-NITROSONORNICOTINE, N-GLUCURONIDE", "inchikey": "PSNAJRIZSDTBSS-GRTDBQQJSA-O", "inchi": "InChI=1S/C15H19N3O7/c19-10-11(20)13(15(22)23)25-14(12(10)21)17-5-1-3-8(7-17)9-4-2-6-18(9)16-24/h1,3,5,7,9-14,19-21H,2,4,6H2/p+1/t9?,10-,11-,12+,13-,14?/m0/s1", "smiles": "c1cc(c[n+](c1)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C1CCCN1N=O"}, {"compound_id": 3247447, "pref_name": "4-[(6-HYDROXY-5-NITRO-M-TOLYL)AZO]-3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE", "inchikey": "KWJWDVPQMWEOCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15N5O4/c1-10-8-13(16(23)14(9-10)22(25)26)18-19-15-11(2)20-21(17(15)24)12-6-4-3-5-7-12/h3-9,15,23H,1-2H3", "smiles": "O=C1N(N=C(C)C1N=NC=2C=C(C=C(C2O)[N+](=O)[O-])C)C=3C=CC=CC3"}, {"compound_id": 3233945, "pref_name": "METHYL 7-OXOHEPTANOATE", "inchikey": "NJVFYRBRYZXABC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-11-8(10)6-4-2-3-5-7-9/h7H,2-6H2,1H3", "smiles": "COC(=O)CCCCCC=O"}, {"compound_id": 3460365, "pref_name": "2-(9-ETHYL-9H-CARBAZOL-3-YLAMINO)-2-OXOETHYL DIETHYLCARBAMODITHIOATE", "inchikey": "AJOOMLSFGUQYNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3OS2/c1-4-23(5-2)21(26)27-14-20(25)22-15-11-12-19-17(13-15)16-9-7-8-10-18(16)24(19)6-3/h7-13H,4-6,14H2,1-3H3,(H,22,25)", "smiles": "CCN(CC)C(=S)SCC(=O)Nc1ccc2c(c1)c3ccccc3n2CC"}, {"compound_id": 3198341, "pref_name": "UREA, TRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL-", "inchikey": "QYYHPAUOLCHORH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O/c12-10(14)13-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H3,12,13,14)/t7-,8+,9-,11-", "smiles": "NC(=O)NC12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3226900, "pref_name": "1-[(DIMETHYLAMINO)ETHYL]-4-METHYLPIPERAZINE", "inchikey": "LGRZMVLKUDUPSB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21N3/c1-9(10(2)3)12-7-5-11(4)6-8-12/h9H,5-8H2,1-4H3", "smiles": "N(C)(C)C(N1CCN(C)CC1)C"}, {"compound_id": 3235716, "pref_name": "PENTAFLUOROPROPIONAMIDE", "inchikey": "KQTOYEUYHXUEDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2F5NO/c4-2(5,1(9)10)3(6,7)8/h(H2,9,10)", "smiles": "NC(=O)C(F)(F)C(F)(F)F"}, {"compound_id": 3439619, "pref_name": "N-(9-HYDROXY-9-MORPHOLIN-4-YL-,6,7,9,9A-TETRAHYDRO-5HPYRIMIDO[5,4-A]PYRROLIZIN-4-YL)ACETAMIDE", "inchikey": "IESJQSWKAWITSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N5O3/c1-10(21)18-14-12-11-3-2-4-20(11)15(22,13(12)16-9-17-14)19-5-7-23-8-6-19/h9,13,22H,2-8H2,1H3,(H,16,17,18,21)", "smiles": "CC(=O)NC1=NC=NC2C1=C3CCCN3C2(O)N4CCOCC4"}, {"compound_id": 3442882, "pref_name": "7-(3,4-DIMETHOXYBENZYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "AIMAKQVTRDFTMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO5/c1-21-16-5-3-12(9-17(16)22-2)11-24-13-4-6-15-14(10-13)18(20)19-7-8-23-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,20)", "smiles": "COc1ccc(COc2ccc3OCCNC(=O)c3c2)cc1OC"}, {"compound_id": 2125866, "pref_name": "ATIPRIMOD", "inchikey": "SERHTTSLBVGRBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3", "smiles": "CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1"}, {"compound_id": 3227467, "pref_name": "METHYL 2-NONENOATE", "inchikey": "ZWNPUELCBZVMDA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3", "smiles": "COC(=O)C=CCCCCCC"}, {"compound_id": 3449953, "pref_name": "5-(4'-CHLOROPHENYL)-3-(4''-FLUOROPHENYL)-ISOXAZOLE", "inchikey": "BOPZHZDZLWWONB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClFNO/c16-12-5-1-11(2-6-12)15-9-14(18-19-15)10-3-7-13(17)8-4-10/h1-9H", "smiles": "Fc1ccc(cc1)c2cc(on2)c3ccc(Cl)cc3"}, {"compound_id": 3261051, "pref_name": "OXACEPROL", "inchikey": "BAPRUDZDYCKSOQ-RITPCOANSA-N", "inchi": "InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1", "smiles": "CC(=O)N1C[C@H](O)C[C@H]1C(=O)O"}, {"compound_id": 3204256, "pref_name": "VENLAFAXINE MET 2-248", "inchikey": "GWUHRVOHFDNAQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O3/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,11,14,17H,2-4,9-10H2,1H3", "smiles": "OC1(CCCCC1)C(C=O)c2ccc(OC)cc2"}, {"compound_id": 3194252, "pref_name": "4,5-DIPHENYLIMIDAZOLE", "inchikey": "CPHGOBGXZQKCKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)", "smiles": "C1=CC=C(C=C1)C2=C(N=CN2)C3=CC=CC=C3"}, {"compound_id": 3214435, "pref_name": "1-OCTADECANAMINE, N-(1-METHYLETHYL)-", "inchikey": "WHFZOMWNDCWQRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H45N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(2)3/h21-22H,4-20H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCNC(C)C"}, {"compound_id": 3440717, "pref_name": "5-(5-(4-CHLORO-2-FLUOROPHENYL)-3-METHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "XDAIXEDNIUEDNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13Cl2F2N3S/c1-10-8-16(12-7-6-11(21)9-15(12)24)28-18(10)20-25-19(26-27(20)2)17-13(22)4-3-5-14(17)23/h3-9H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(Cl)cc4F"}, {"compound_id": 3450807, "pref_name": "2-HEPTYLOXY-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "BSYWBOIAOCMZQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21O3PS/c1-2-3-4-5-8-11-15-18(19)16-12-13-9-6-7-10-14(13)17-18/h6-7,9-10H,2-5,8,11-12H2,1H3", "smiles": "CCCCCCCOP1(=S)OCc2ccccc2O1"}, {"compound_id": 3238008, "pref_name": "1-CHLORO-2-(DIETHYLAMINE)ETHANE HYDROCHLORIDE", "inchikey": "RAGSWDIQBBZLLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14ClN.ClH/c1-3-8(4-2)6-5-7;/h3-6H2,1-2H3;1H", "smiles": "Cl.CCN(CC)CCCl"}, {"compound_id": 3193108, "pref_name": "KANAMYCIN B", "inchikey": "SKKLOUVUUNMCJE-FQSMHNGLSA-N", "inchi": "InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1", "smiles": "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N"}, {"compound_id": 3231666, "pref_name": "TIFLAMIZOLE", "inchikey": "XUOAKFNMJMYKBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10F6N2O2S/c18-11-5-1-9(2-6-11)13-14(10-3-7-12(19)8-4-10)25-16(24-13)28(26,27)17(22,23)15(20)21/h1-8,15H,(H,24,25)", "smiles": "FC(F)C(F)(F)[S](=O)(=O)c1[nH]c(c2ccc(F)cc2)c(n1)c3ccc(F)cc3"}, {"compound_id": 3245459, "pref_name": "P-TOLYL 4-CHLOROBENZOATE", "inchikey": "FNKKDQKBNWQMMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO2/c1-10-2-8-13(9-3-10)17-14(16)11-4-6-12(15)7-5-11/h2-9H,1H3", "smiles": "Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1"}, {"compound_id": 3250945, "pref_name": "9-OCTADECENYLGUANIDINE MONOHYDROCHLORIDE", "inchikey": "ZWBBBGYIGHZAIS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H39N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21;/h9-10H,2-8,11-18H2,1H3,(H4,20,21,22);1H", "smiles": "Cl.N=C(N)NCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3207643, "pref_name": "ETHYL 2-CYANO-3-METHYLHEPT-4-YNOATE", "inchikey": "XIYQGENNNXSWPM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO2/c1-4-6-7-9(3)10(8-12)11(13)14-5-2/h9-10H,4-5H2,1-3H3", "smiles": "N#CC(C(=O)OCC)C(C#CCC)C"}, {"compound_id": 3229248, "pref_name": "DECYL 2-METHYLPROPANOATE", "inchikey": "HGOZECVJNYXKMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-16-14(15)13(2)3/h13H,4-12H2,1-3H3", "smiles": "CCCCCCCCCCOC(=O)C(C)C"}, {"compound_id": 3440954, "pref_name": "4,9-DIMETHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "MEUGNJBVLZWFJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O/c1-8-3-4-11-9(5-8)10-6-13(2,18-11)17-12(16-10)15-7-14/h3-5,10H,6H2,1-2H3,(H2,15,16,17)", "smiles": "Cc1ccc2OC3(C)CC(N\\C(=N\\C#N)\\N3)c2c1"}, {"compound_id": 3198990, "pref_name": "4-OXO-2E-HEXENAL", "inchikey": "GVKYFODEMNCLGS-ONEGZZNKSA-N", "inchi": "InChI=1S/C6H8O2/c1-2-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+", "smiles": "O=CC=CC(=O)CC"}, {"compound_id": 3227633, "pref_name": "[D-SER1,ADMADDA5]MC-LR", "inchikey": "LIAFLGINUNSQGF-ABEBPWJESA-N", "inchi": "InChI=1S/C50H74N10O14/c1-26(2)22-37-46(68)59-41(49(72)73)30(6)43(65)55-35(16-13-21-53-50(51)52)45(67)54-34(18-17-27(3)23-28(4)39(74-32(8)62)24-33-14-11-10-12-15-33)29(5)42(64)56-36(48(70)71)19-20-40(63)60(9)31(7)44(66)58-38(25-61)47(69)57-37/h10-12,14-15,17-18,23,26,28-30,34-39,41,61H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,54,67)(H,55,65)(H,56,64)(H,57,69)(H,58,66)(H,59,68)(H,70,71)(H,72,73)(H4,51,52,53)/b18-17+,27-23+/t28-,29-,30-,34-,35-,36+,37-,38+,39-,41+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CO)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC(C)=O)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3246600, "pref_name": "1,3-BENZENEDICARBONYL DICHLORIDE", "inchikey": "FDQSRULYDNDXQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H", "smiles": "ClC(=O)c1cccc(c1)C(Cl)=O"}, {"compound_id": 3217990, "pref_name": "2-BROMO-5-METHYLTHIOPHENE", "inchikey": "ACDLOOGOFKSUPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5BrS/c1-4-2-3-5(6)7-4/h2-3H,1H3", "smiles": "Cc1ccc(Br)s1"}, {"compound_id": 3256206, "pref_name": "ACRYLOYL CHLORIDE", "inchikey": "HFBMWMNUJJDEQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3ClO/c1-2-3(4)5/h2H,1H2", "smiles": "O=C(Cl)C=C"}, {"compound_id": 3212724, "pref_name": "ETHYL L-ORNITHINE DIHYDROCHLORIDE", "inchikey": "FGDABGPSQJJTDH-ILKKLZGPSA-N", "inchi": "InChI=1S/C7H16N2O2/c1-2-11-7(10)6(9)4-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m1/s1", "smiles": "Cl.Cl.CCOC(=O)C(N)CCCN"}, {"compound_id": 3195046, "pref_name": "PIPERIDINE", "inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2", "smiles": "C1CCNCC1"}, {"compound_id": 3256061, "pref_name": "2-BUTYLIDENECYCLOHEXANONE", "inchikey": "MYSLPKPAMDRDGE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-2-3-6-9-7-4-5-8-10(9)11/h6H,2-5,7-8H2,1H3", "smiles": "O=C1C(=CCCC)CCCC1"}, {"compound_id": 3432950, "pref_name": "ADROGOLIDE HYDROCHLORIDE", "inchikey": "NPEZSCRKHFTLPE-MYXGOWFTSA-N", "inchi": "InChI=1S/C22H25NO4S.ClH/c1-4-5-15-9-17-21(28-15)11-23-18-7-6-14-8-19(26-12(2)24)20(27-13(3)25)10-16(14)22(17)18;/h8-10,18,22-23H,4-7,11H2,1-3H3;1H/t18-,22+;/m1./s1", "smiles": "Cl.CCCc1cc2[C@H]3[C@@H](CCc4cc(OC(=O)C)c(OC(=O)C)cc34)NCc2s1"}, {"compound_id": 3436667, "pref_name": "N,N'-(3,3'-(PIPERAZINE-1,4-DIYL)BIS(PROPANE-3,1-DIYL))BIS(5-METHYL-2-(TRIFLUOROMETHYL)-5H-INDOLO[2,3-B]QUINOLIN-11-AMINE)", "inchikey": "CAIBFGBABXQNEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H42F6N8/c1-55-35-15-13-27(43(45,46)47)25-31(35)39(37-29-9-3-5-11-33(29)53-41(37)55)51-17-7-19-57-21-23-58(24-22-57)20-8-18-52-40-32-26-28(44(48,49)50)14-16-36(32)56(2)42-38(40)30-10-4-6-12-34(30)54-42/h3-6,9-16,25-26,51-52H,7-8,17-24H2,1-2H3", "smiles": "Cn1c2ccc(cc2c(NCCCN3CCN(CCCNc4c5cc(ccc5n(C)c6nc7ccccc7c46)C(F)(F)F)CC3)c8c9ccccc9nc18)C(F)(F)F"}, {"compound_id": 3251975, "pref_name": "5,6-DIMETHOXY-2-(PIPERIDIN-4-YLMETHYL)-2,3-DIHYDROINDEN-1-ONE", "inchikey": "PGBZORAISITZTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h9-11,13,18H,3-8H2,1-2H3", "smiles": "COc1cc2CC(CC3CCNCC3)C(=O)c2cc1OC"}, {"compound_id": 3451328, "pref_name": "1-(5-(4-(2,5-DIMETHYL-1H-PYRROL-1-YL)PHENYL)-2-(4-(DIMETHYLAMINO)PHENYL)-1,3,4-OXADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "KODQUBNTXQORAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O2/c1-16-6-7-17(2)27(16)22-14-8-19(9-15-22)23-25-28(18(3)29)24(30-23)20-10-12-21(13-11-20)26(4)5/h6-15,24H,1-5H3", "smiles": "CN(C)c1ccc(cc1)C2OC(=NN2C(=O)C)c3ccc(cc3)n4c(C)ccc4C"}, {"compound_id": 3247021, "pref_name": "TRICHLOROHEPTAFLUOROBUTANE", "inchikey": "HCRLMIMQLZJAEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Cl3F7/c5-3(6,7)1(8,9)2(10,11)4(12,13)14", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(Cl)(Cl)Cl"}, {"compound_id": 3433568, "pref_name": "3-(NAPHTHALEN-1-YLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "AGTLFDKKXHWGBI-FVDSYPCUSA-N", "inchi": "InChI=1S/C26H34N4OS/c31-24-17-7-5-3-1-2-4-6-10-18-26(19-12-20-27-24)30-29-25(32-26)28-23-16-11-14-21-13-8-9-15-22(21)23/h8-9,11,13-16H,1-7,10,12,17-20H2,(H,27,31)/b28-25-", "smiles": "O=C1CCCCCCCCCCC2(CCCN1)S\\C(=N/c3cccc4ccccc34)\\N=N2"}, {"compound_id": 3253369, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 14 EO", "inchikey": "BFQYVAUURHUWPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H96O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-52-19-21-54-23-25-56-27-29-58-31-33-60-35-37-62-39-41-64-43-44-65-42-40-63-38-36-61-34-32-59-30-28-57-26-24-55-22-20-53-18-16-48(51)66-46-47(50)45-49/h47,49-50H,2-46H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3446112, "pref_name": "4-BENZOYL-1-(4-ETHYLCARBAMOYL-PHENYL)-5-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID ETHYLAMIDE", "inchikey": "IDIULWCRYVQAEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N4O3/c1-3-29-27(34)21-15-17-22(18-16-21)32-25(19-11-7-5-8-12-19)23(24(31-32)28(35)30-4-2)26(33)20-13-9-6-10-14-20/h5-18H,3-4H2,1-2H3,(H,29,34)(H,30,35)", "smiles": "CCNC(=O)c1ccc(cc1)n2nc(C(=O)NCC)c(C(=O)c3ccccc3)c2c4ccccc4"}, {"compound_id": 3208849, "pref_name": "P,P',P''-(1,3,5-TRIAZINE-2,4,6-TRIYLTRIIMINO)TRISPHENOL", "inchikey": "JGMXHTPPZYBREQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N6O3/c28-16-7-1-13(2-8-16)22-19-25-20(23-14-3-9-17(29)10-4-14)27-21(26-19)24-15-5-11-18(30)12-6-15/h1-12,28-30H,(H3,22,23,24,25,26,27)", "smiles": "Oc1ccc(Nc2nc(Nc3ccc(O)cc3)nc(Nc3ccc(O)cc3)n2)cc1"}, {"compound_id": 3223322, "pref_name": "SODIUM O-ETHYL DITHIOCARBONATE", "inchikey": "RZFBEFUNINJXRQ-UHFFFAOYSA-M", "smiles": "[Na+].CCOC([S-])=S"}, {"compound_id": 3253701, "pref_name": "4-(1-OXO-3-PHENYLALLYL)MORPHOLINE", "inchikey": "AXICCPYRMWRPMS-VOTSOKGWSA-N", "inchi": "InChI=1/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2", "smiles": "O=C(C=CC=1C=CC=CC1)N2CCOCC2"}, {"compound_id": 3447065, "pref_name": "7-MEOCO-D-DIBOA", "inchikey": "ZMWNJEMHNHRWBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO5/c1-15-10(13)6-2-3-7-8(4-6)16-5-9(12)11(7)14/h2-4,14H,5H2,1H3", "smiles": "COC(=O)c1ccc2N(O)C(=O)COc2c1"}, {"compound_id": 3441630, "pref_name": "4-METHYL-N-(4-(4-NITROPHENYL)THIAZOL-2-YL)-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "HOUPEVBOBPRINZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N5O3S2/c1-7-11(23-17-16-7)12(19)15-13-14-10(6-22-13)8-2-4-9(5-3-8)18(20)21/h2-6H,1H3,(H,14,15,19)", "smiles": "Cc1nnsc1C(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3459974, "pref_name": "(3S,4S)-4-(3-CHLORO-BENZOYLOXY)-3-HYDROXY-2,2-DIMETHYL-6-OXO-3,4-DIHYDRO-2H,6H-1,5-DIOXA-TRIPHENYLENE-8-CARBOXYLIC ACID ETHYL ESTER", "inchikey": "ALUHVYZHOZSXGB-DQEYMECFSA-N", "inchi": "InChI=1S/C28H23ClO8/c1-4-34-27(33)18-13-19(30)35-23-20(18)16-10-5-6-11-17(16)22-21(23)24(25(31)28(2,3)37-22)36-26(32)14-8-7-9-15(29)12-14/h5-13,24-25,31H,4H2,1-3H3/t24-,25-/m0/s1", "smiles": "CCOC(=O)C1=CC(=O)Oc2c3[C@H](OC(=O)c4cccc(Cl)c4)[C@H](O)C(C)(C)Oc3c5ccccc5c12"}, {"compound_id": 3439595, "pref_name": "7-PHENYL-2-(THIOPHEN-2-YL)-5-(TRIFLUOROMETHYL)-1,8-NAPHTHYRIDIN-4-AMINE", "inchikey": "OVOKJMUSMTVZLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12F3N3S/c20-19(21,22)12-9-14(11-5-2-1-3-6-11)24-18-17(12)13(23)10-15(25-18)16-7-4-8-26-16/h1-10H,(H2,23,24,25)", "smiles": "Nc1cc(nc2nc(cc(c12)C(F)(F)F)c3ccccc3)c4cccs4"}, {"compound_id": 3240622, "pref_name": "LAUROLEIC ACID", "inchikey": "XZJZNZATFHOMSJ-KTKRTIGZSA-N", "inchi": "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9-", "smiles": "CCCCCCCC/C=CCC(=O)O"}, {"compound_id": 3254091, "pref_name": "ETHANAMINE, 2-BROMO-", "inchikey": "IZQAUUVBKYXMET-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6BrN/c3-1-2-4/h1-2,4H2", "smiles": "[NH3+]CCBr"}, {"compound_id": 3235427, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 16 EO", "inchikey": "AUNCYUHOAPSMAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H112O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-60-21-23-62-25-27-64-29-31-66-33-35-68-37-39-70-41-43-72-45-47-74-49-51-76-52-50-75-48-46-73-44-42-71-40-38-69-36-34-67-32-30-65-28-26-63-24-22-61-20-18-56(59)77-54-55(58)53-57/h55,57-58H,2-54H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3452333, "pref_name": "5-((3-(6-CHLORO-2-OXO-2H-CHROMENE-3-YL)-1PHENYL1HPYRAZOL4YL)METHYLENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "KVSDTNMVQHABGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13ClN4O5/c24-14-6-7-18-12(8-14)9-16(22(31)33-18)19-13(10-17-20(29)25-23(32)26-21(17)30)11-28(27-19)15-4-2-1-3-5-15/h1-11H,(H2,25,26,29,30,32)", "smiles": "Clc1ccc2OC(=O)C(=Cc2c1)c3nn(cc3C=C4C(=O)NC(=O)NC4=O)c5ccccc5"}, {"compound_id": 3214861, "pref_name": "1-BENZYL-3-METHYL-4-PIPERIDONE", "inchikey": "OVQAJYCAXPHYNV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17NO/c1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3", "smiles": "O=C1CCN(CC=2C=CC=CC2)CC1C"}, {"compound_id": 3454962, "pref_name": "(1R,2R,5S)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)-5-ETHYLCYCLOPENTANOL", "inchikey": "UFFCRPUNHBSGJK-ZMSDIMECSA-N", "inchi": "InChI=1S/C17H22ClN3O/c1-2-14-5-6-15(9-13-3-7-16(18)8-4-13)17(14,22)10-21-12-19-11-20-21/h3-4,7-8,11-12,14-15,22H,2,5-6,9-10H2,1H3/t14-,15+,17+/m0/s1", "smiles": "CC[C@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3256826, "pref_name": "PHENOL, 2-(4,5-DIMETHYL-1,3-DIOXOLAN-2-YL)-, METHYLCARBAMATE", "inchikey": "KHOCVCJZJLCLGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO4/c1-8-9(2)17-12(16-8)10-6-4-5-7-11(10)18-13(15)14-3/h4-9,12H,1-3H3,(H,14,15)", "smiles": "CNC(=O)Oc1ccccc1C2OC(C)C(C)O2"}, {"compound_id": 3453034, "pref_name": "(2-(4-CHLOROPHENYL)BENZO[H]QUINOLIN-4-YL)(1,4-DIHYDROPYRIDIN-2-YL)METHANOL", "inchikey": "QSBRSGQCVRPMID-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19ClN2O/c26-18-11-8-17(9-12-18)23-15-21(25(29)22-7-3-4-14-27-22)20-13-10-16-5-1-2-6-19(16)24(20)28-23/h1-2,4-15,25,27,29H,3H2", "smiles": "OC(C1=CCC=CN1)c2cc(nc3c2ccc4ccccc34)c5ccc(Cl)cc5"}, {"compound_id": 3449421, "pref_name": "METHYL 2-(2-((5,6-DIMETHYL-2-(PHENYLAMINO)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "DZTVJFZBVDEPAR-RCCKNPSSSA-N", "inchi": "InChI=1S/C24H25N3O4/c1-16-17(2)25-24(26-19-11-6-5-7-12-19)27-22(16)31-14-18-10-8-9-13-20(18)21(15-29-3)23(28)30-4/h5-13,15H,14H2,1-4H3,(H,25,26,27)/b21-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2nc(Nc3ccccc3)nc(C)c2C"}, {"compound_id": 3208895, "pref_name": "2-METHYL-6-(PHENYLMETHYLENE)CYCLOHEXAN-1-ONE", "inchikey": "OOXAOPCNIYOINQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16O/c1-11-6-5-9-13(14(11)15)10-12-7-3-2-4-8-12/h2-4,7-8,10-11H,5-6,9H2,1H3", "smiles": "O=C1C(=CC=2C=CC=CC2)CCCC1C"}, {"compound_id": 2125516, "pref_name": "TRIAMCINOLONE HEXACETONIDE", "inchikey": "TZIZWYVVGLXXFV-FLRHRWPCSA-N", "inchi": "InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1", "smiles": "CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C"}, {"compound_id": 3199965, "pref_name": "[7S-(7A,7AA,14A,14A\u00df)]-DODECAHYDRO-5(OR 12)-METHYL-7,14-METHANO-2H,6H-DIPYRIDO[1,2-A:1',2'-E][1,5]DIAZOCINIUM IODIDE", "inchikey": "STKWQVDROHCHEU-HSIGWWPKSA-N", "inchi": "InChI=1S/C16H29N2/c1-18-9-5-3-7-16(18)13-10-14(12-18)15-6-2-4-8-17(15)11-13/h13-16H,2-12H2,1H3/q+1/t13-,14+,15+,16+,18?/m0/s1", "smiles": "[I-].C[N+]12CCCC[C@@H]1[C@H]3C[C@H](C2)[C@H]4CCCCN4C3"}, {"compound_id": 3445699, "pref_name": "2-(1,3-BENZOTHIAZOL-2-YLSULFANYL)-N'-[4-(4-BROMOPHENOXY)BENZYLIDENE]ACETOHYDRAZIDE", "inchikey": "WWLBQNOXKZALKW-ZMOGYAJESA-N", "inchi": "InChI=1S/C22H16BrN3O2S2/c23-16-7-11-18(12-8-16)28-17-9-5-15(6-10-17)13-24-26-21(27)14-29-22-25-19-3-1-2-4-20(19)30-22/h1-13H,14H2,(H,26,27)/b24-13+", "smiles": "Brc1ccc(Oc2ccc(\\C=N\\NC(=O)CSc3nc4ccccc4s3)cc2)cc1"}, {"compound_id": 3228052, "pref_name": "OXANTEL", "inchikey": "VRYKTHBAWRESFI-VOTSOKGWSA-N", "inchi": "InChI=1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/b7-6+", "smiles": "CN1CCCN=C1C=Cc2cccc(O)c2;CN1CCCN=C1C=Cc2cccc(O)c2.OC(=O)c3cc4ccccc4c(Cc5c(O)c(cc6ccccc56)C(O)=O)c3O"}, {"compound_id": 3436556, "pref_name": "4,5-DIHYDRO-4-(2-NITROPHENYL)-3-METHYL-1-(10HPHENOTHIAZIN-8-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-6-THIOL", "inchikey": "AVXDWKDDLIXKGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N6O2S2/c1-13-21-22(15-6-2-4-8-18(15)30(31)32)26-24(33)27-23(21)29(28-13)14-10-11-20-17(12-14)25-16-7-3-5-9-19(16)34-20/h2-12,21-23,25H,1H3,(H2,26,27,33)", "smiles": "CC1=NN(C2N=C(S)NC(C12)c3ccccc3[N+](=O)[O-])c4ccc5Sc6ccccc6Nc5c4"}, {"compound_id": 2322328, "pref_name": "DM-1157", "inchikey": "QRCZXFIANKOFOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31ClN6/c29-21-8-9-23-24(10-16-33-27(23)20-21)30-15-5-17-35-18-11-22(12-19-35)34-28(25-6-1-3-13-31-25)26-7-2-4-14-32-26/h1-4,6-10,13-14,16,20,22,28,34H,5,11-12,15,17-19H2,(H,30,33)", "smiles": "Clc1ccc2c(NCCCN3CCC(NC(c4ccccn4)c4ccccn4)CC3)ccnc2c1"}, {"compound_id": 3244950, "pref_name": "1,2-EPOXY-3-(PROPENYLOXY)PROPANE", "inchikey": "QXONIHMUSQFKJU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2-3,6H,4-5H2,1H3", "smiles": "O(C=CC)CC1OC1"}, {"compound_id": 3205744, "pref_name": "6-METHYL-1H-PURIN-2-AMINE", "inchikey": "AFWWNHLDHNSVSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5/c1-3-4-5(9-2-8-4)11-6(7)10-3/h2H,1H3,(H3,7,8,9,10,11)", "smiles": "Cc1nc(N)nc2c1[nH]cn2"}, {"compound_id": 3210289, "pref_name": "FEXICAINE", "inchikey": "LHQKYSCQIUUKDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2O4/c1-3-4-19-30-21-11-13-22(14-12-21)31-20-25(28)27(18-17-26-15-7-8-16-26)23-9-5-6-10-24(23)29-2/h5-6,9-14H,3-4,7-8,15-20H2,1-2H3", "smiles": "CCCCOc1ccc(OCC(=O)N(CCN2CCCC2)c3ccccc3OC)cc1"}, {"compound_id": 3219601, "pref_name": "BENZOIC ACID, 2,3,4,5-TETRACHLORO-6-[(DIHEXYLAMINO)CARBONYL]-", "inchikey": "DOVOIHLVRGFQDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27Cl4NO3/c1-3-5-7-9-11-25(12-10-8-6-4-2)19(26)13-14(20(27)28)16(22)18(24)17(23)15(13)21/h3-12H2,1-2H3,(H,27,28)", "smiles": "CCCCCCN(CCCCCC)C(=O)c1c(C(=O)O)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3458275, "pref_name": "20-ETHYL-3,8,13,15-TETRAHYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITAN-14-YL BENZOATE(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)", "inchikey": "DHJXZSFKLJCHLH-JDDFSEPKSA-N", "inchi": "InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21-,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1", "smiles": "CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](O)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@H]([C@H](OC)[C@H]23)C14"}, {"compound_id": 3432054, "pref_name": "2-(4-CHLOROPHENYL)-6-NITRO-1H-BENZIMIDAZOLE ", "inchikey": "KJXNOHLXULKUIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN3O2/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13/h1-7H,(H,15,16)", "smiles": "[O-][N+](=O)c1ccc2[nH]c(nc2c1)c3ccc(Cl)cc3"}, {"compound_id": 3446855, "pref_name": "5-CHLORO-6-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINAMIDE", "inchikey": "WEZGBIUJIAJMNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl2F3N5O5/c14-6-1-4(11(19)24)3-20-12(6)21-9-7(22(25)26)2-5(13(16,17)18)8(15)10(9)23(27)28/h1-3H,(H2,19,24)(H,20,21)", "smiles": "NC(=O)c1cnc(Nc2c(cc(c(Cl)c2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])c(Cl)c1"}, {"compound_id": 3195919, "pref_name": "NEODECANOIC ACID, VANADIUM SALT", "inchikey": "KIPNDGFAMRFXOV-UHFFFAOYSA-K", "inchi": "InChI=1S/3C10H20O2.V/c3*1-4-6-7-8-10(3,5-2)9(11)12;/h3*4-8H2,1-3H3,(H,11,12);/q;;;+3/p-3", "smiles": "[V+3].CCCCCC(C)(CC)C([O-])=O.CCCCCC(C)(CC)C([O-])=O.CCCCCC(C)(CC)C([O-])=O"}, {"compound_id": 3198903, "pref_name": "REPIN", "inchikey": "HQZJODBJOBTCPI-VHCPEVEQSA-N", "inchi": "InChI=1S/C19H22O7/c1-8-4-11(25-17(22)18(3)6-23-18)13-9(2)16(21)26-15(13)14-10(8)5-12(20)19(14)7-24-19/h10-15,20H,1-2,4-7H2,3H3/t10-,11-,12+,13+,14+,15+,18-,19-/m0/s1", "smiles": "[H][C@@]12[C@H](CC(=C)[C@@H]3C[C@@H](O)[C@@]4(CO4)[C@@]3([H])[C@]1([H])OC(=O)C2=C)OC(=O)[C@]1(C)CO1"}, {"compound_id": 3214006, "pref_name": "BENZOIC ACID, 3-PHENOXY-, METHYL ESTER", "inchikey": "GWNMDCSPTJONPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-16-14(15)11-6-5-9-13(10-11)17-12-7-3-2-4-8-12/h2-10H,1H3", "smiles": "COC(=O)c1cc(Oc2ccccc2)ccc1"}, {"compound_id": 3248530, "pref_name": "GLUTACONYL-COENZYME A", "inchikey": "URTLOTISFJPPOU-HWKANZROSA-N", "inchi": "InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+", "smiles": "CC(C)(CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CCC(O)=O"}, {"compound_id": 3453668, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-1-(3-(TRIFLUOROMETHYL)PHENYL)ETHYL OXIME", "inchikey": "FGODETMFEHELKH-VSICBDRASA-N", "inchi": "InChI=1S/C22H21F3N4O2/c1-15(16-8-6-9-18(13-16)22(23,24)25)31-27-14-17-7-4-5-10-19(17)20(28-30-3)21-26-11-12-29(21)2/h4-15H,1-3H3/b27-14+,28-20+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OC(C)c2cccc(c2)C(F)(F)F)\\c3nccn3C"}, {"compound_id": 3205680, "pref_name": "METHYL (S)-(-)-LACTATE", "inchikey": "LPEKGGXMPWTOCB-UHFFFAOYSA-N", "smiles": "COC(=O)C(C)O"}, {"compound_id": 3217577, "pref_name": "PERFLUNAFENE", "inchikey": "UWEYRJFJVCLAGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16", "smiles": "FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F"}, {"compound_id": 3451125, "pref_name": "(E)-6-HYDROXY-2-(3,4,5-TRIHYDROXYSTYRYL)-4H-CHROMEN-4-ONE", "inchikey": "MKGQIDVZULIUHP-HNQUOIGGSA-N", "inchi": "InChI=1S/C17H12O6/c18-10-2-4-16-12(7-10)13(19)8-11(23-16)3-1-9-5-14(20)17(22)15(21)6-9/h1-8,18,20-22H/b3-1+", "smiles": "Oc1ccc2OC(=CC(=O)c2c1)\\C=C\\c3cc(O)c(O)c(O)c3"}, {"compound_id": 3210481, "pref_name": "DIETHYL 2,3-DIETHYL-2-BUTENEDIOATE", "inchikey": "QLOWJACUTHAHSK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O4/c1-5-9(11(13)15-7-3)10(6-2)12(14)16-8-4/h5-8H2,1-4H3", "smiles": "O=C(OCC)C(=C(C(=O)OCC)CC)CC"}, {"compound_id": 3198212, "pref_name": "L-G-GLUTAMYL-S-{[2-(2,4,6-TRICHLOROPHENOXY)ETHYL]CARBAMOYL}-L-CYSTEINYLGLYCINE", "inchikey": "HZMMMVGQXDUITB-STQMWFEESA-N", "inchi": "InChI=1S/C19H23Cl3N4O8S/c20-9-5-10(21)16(11(22)6-9)34-4-3-24-19(33)35-8-13(17(30)25-7-15(28)29)26-14(27)2-1-12(23)18(31)32/h5-6,12-13H,1-4,7-8,23H2,(H,24,33)(H,25,30)(H,26,27)(H,28,29)(H,31,32)/t12-,13-/m0/s1", "smiles": "[H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSC(=O)NCCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N([H])CC(O)=O)C(O)=O"}, {"compound_id": 3247311, "pref_name": "P-VINYLCINNAMONITRILE", "inchikey": "FNWLIFTZDCZCIR-ONEGZZNKSA-N", "inchi": "InChI=1/C11H9N/c1-2-10-5-7-11(8-6-10)4-3-9-12/h2-8H,1H2", "smiles": "N#CC=CC1=CC=C(C=C)C=C1"}, {"compound_id": 3457729, "pref_name": "2-(3-(4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YLAMINO)PHENYL)ACETONITRILE", "inchikey": "HSOAJSRVFMRIRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N6O2/c20-10-9-13-7-4-8-15(11-13)22-19-23-17(21)16(25-26)18(24-19)27-12-14-5-2-1-3-6-14/h4,7-8,11,14H,1-3,5-6,9,12H2,(H3,21,22,23,24)", "smiles": "Nc1nc(Nc2cccc(CC#N)c2)nc(OCC3CCCCC3)c1N=O"}, {"compound_id": 3230382, "pref_name": "3-METHYL-2-[5-(3-METHYL-3H-BENZOXAZOL-2-YLIDENE)PENTA-1,3-DIENYL]BENZOXAZOLIUM P-TOLUENESULPHONATE", "inchikey": "TYKOZQCHNVLQEU-UHFFFAOYSA-M", "inchi": "InChI=1/C21H19N2O2.C7H8O3S/c1-22-16-10-6-8-12-18(16)24-20(22)14-4-3-5-15-21-23(2)17-11-7-9-13-19(17)25-21;1-6-2-4-7(5-3-6)11(8,9)10/h3-15H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.O1C=2C=CC=CC2N(C1=CC=CC=CC=3OC=4C=CC=CC4[N+]3C)C"}, {"compound_id": 3430092, "pref_name": "2-(2-METHOXYETHYL)-6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-ENE", "inchikey": "LMGBUUJTWAQRHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O/c1-12(2)10-5-4-9(6-7-13-3)11(12)8-10/h4,10-11H,5-8H2,1-3H3", "smiles": "COCCC1=CCC2CC1C2(C)C"}, {"compound_id": 3450882, "pref_name": "N-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYL]-N'-(4-METHYL-6-METHYLTHIOPYRIMIDIN-2-YL)THIOUREA", "inchikey": "BDYLIZWCCQDOCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N5O2S2/c1-8-6-13(29-3)22-17(21-8)24-18(28)23-16(26)14-9(2)27-25-15(14)11-5-4-10(19)7-12(11)20/h4-7H,1-3H3,(H2,21,22,23,24,26,28)", "smiles": "CSc1cc(C)nc(NC(=S)NC(=O)c2c(C)onc2c3ccc(Cl)cc3Cl)n1"}, {"compound_id": 3241441, "pref_name": "(3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]PROPANESULFONATE", "inchikey": "UMCMPZBLKLEWAF-BCTGSCMUSA-O", "inchi": "InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/p+1/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1", "smiles": "C[C@H](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3439894, "pref_name": "1-{4-[3-(2,5-DIMETHYLTHIOPHEN-3-YL)-4,5-DIHYDRO-1HPYRAZOL-5-YL]PHENYL}PIPERIDINE", "inchikey": "DBYMXPIIDJSMRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3S/c1-14-12-18(15(2)24-14)20-13-19(21-22-20)16-6-8-17(9-7-16)23-10-4-3-5-11-23/h6-9,12,19,21H,3-5,10-11,13H2,1-2H3", "smiles": "Cc1cc(C2=NNC(C2)c3ccc(cc3)N4CCCCC4)c(C)s1"}, {"compound_id": 3261231, "pref_name": "GLIBUTIMINE", "inchikey": "NFGPIRVQFCRUFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N4O3S/c1-2-6-20(26)23-14-13-17-9-11-19(12-10-17)29(27,28)25-16-15-24(21(25)22)18-7-4-3-5-8-18/h3-4,9-12,18,22H,2,5-8,13-16H2,1H3,(H,23,26)", "smiles": "CCCC(=O)NCCc1ccc(cc1)[S](=O)(=O)N2CCN(C3CCC=CC3)C2=N"}, {"compound_id": 3437192, "pref_name": "(2R,3R,4S,5R)-2-(6-(5-CHLORO-2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "LWSLSFIOFQAXJJ-XTMLTMLVSA-N", "inchi": "InChI=1S/C19H20ClN5O4/c20-10-2-3-11-9(5-10)1-4-12(11)24-17-14-18(22-7-21-17)25(8-23-14)19-16(28)15(27)13(6-26)29-19/h2-3,5,7-8,12-13,15-16,19,26-28H,1,4,6H2,(H,21,22,24)/t12?,13-,15-,16-,19-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCc5cc(Cl)ccc45)ncnc23"}, {"compound_id": 3210251, "pref_name": "3,4-DIMETHOXYBENZAMIDE", "inchikey": "XNDZRGTVUVVHQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H2,10,11)", "smiles": "COc1c(OC)cc(cc1)C(=O)N"}, {"compound_id": 3230835, "pref_name": "VANADIUM, TRIS(2-METHYL-1-PROPANOLATO)OXO-, (T-4)-", "inchikey": "NBYJLHSXTCUHOS-UHFFFAOYSA-N", "inchi": "InChI=1S/3C4H9O.O.V/c3*1-4(2)3-5;;/h3*4H,3H2,1-2H3;;/q3*-1;;+3", "smiles": "CC(C)CO[V](=O)(OCC(C)C)OCC(C)C"}, {"compound_id": 2123263, "pref_name": "BUTOCONAZOLE NITRATE", "inchikey": "ZHPWRQIPPNZNML-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)", "smiles": "Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O"}, {"compound_id": 3438975, "pref_name": "4-(2-(5-NITRO-1H-BENZO[D]IMIDAZOLE-2-YL)VINYL)PHENOL", "inchikey": "ZENCBUUHQKYYSV-FPYGCLRLSA-N", "inchi": "InChI=1S/C15H11N3O3/c19-12-5-1-10(2-6-12)3-8-15-16-13-7-4-11(18(20)21)9-14(13)17-15/h1-9,19H,(H,16,17)/b8-3+", "smiles": "Oc1ccc(\\C=C\\c2nc3cc(ccc3[nH]2)[N+](=O)[O-])cc1"}, {"compound_id": 3443762, "pref_name": "4-(2-PHENOXYPHENYL)-1-(1-P-TOLYLETHYLIDENE)SEMICARBAZIDE", "inchikey": "QMJABBQNKUNFBR-JJIBRWJFSA-N", "inchi": "InChI=1S/C22H21N3O2/c1-16-12-14-18(15-13-16)17(2)24-25-22(26)23-20-10-6-7-11-21(20)27-19-8-4-3-5-9-19/h3-15H,1-2H3,(H2,23,25,26)/b24-17+", "smiles": "C\\C(=N/NC(=O)Nc1ccccc1Oc2ccccc2)\\c3ccc(C)cc3"}, {"compound_id": 3195100, "pref_name": "DISODIUM 1-AMINO-4-[[3-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-2-METHYL-5-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "ZNJIJUTZYLARBY-UHFFFAOYSA-L", "inchi": "InChI=1/C25H16ClF2N5O8S2.2Na/c1-9-13(6-10(42(36,37)38)7-14(9)31-24-19(26)23(27)32-25(28)33-24)30-15-8-16(43(39,40)41)20(29)18-17(15)21(34)11-4-2-3-5-12(11)22(18)35;;/h2-8,30H,29H2,1H3,(H,31,32,33)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC(=CC(NC=5N=C(F)N=C(F)C5Cl)=C4C)S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]"}, {"compound_id": 3439620, "pref_name": "N-(9-HYDROXY-9-MORPHOLIN-4-YL-,6,7,9,9A-TETRAHYDRO-5HPYRIMIDO[5,4-A]PYRROLIZIN-4-YL)BENZAMIDE", "inchikey": "AJZNZZOIWBXPSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5O3/c26-19(14-5-2-1-3-6-14)23-18-16-15-7-4-8-25(15)20(27,17(16)21-13-22-18)24-9-11-28-12-10-24/h1-3,5-6,13,17,27H,4,7-12H2,(H,21,22,23,26)", "smiles": "OC1(C2N=CN=C(NC(=O)c3ccccc3)C2=C4CCCN14)N5CCOCC5"}, {"compound_id": 3203691, "pref_name": "7-HYDROXY-3-METHYLFLAVONE", "inchikey": "SUNCCQBNDWHMPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,17H,1H3", "smiles": "Cc1c(=O)c2ccc(cc2oc1c1ccccc1)O"}, {"compound_id": 2124966, "pref_name": "PHENSUXIMIDE", "inchikey": "WLWFNJKHKGIJNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3", "smiles": "CN1C(=O)CC(c2ccccc2)C1=O"}, {"compound_id": 3260835, "pref_name": "1H-PYRROLE, 3-METHYL-", "inchikey": "FEKWWZCCJDUWLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3", "smiles": "Cc1cc[nH]c1"}, {"compound_id": 2127081, "pref_name": "JNJ-37822681", "inchikey": "UVUYWJWYRLJHEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)", "smiles": "Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F"}, {"compound_id": 3231358, "pref_name": "TETRYLAMMONIUM BROMIDE", "inchikey": "HWCKGOZZJDHMNC-UHFFFAOYSA-M", "inchi": "InChI=1/C8H20N.BrH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].CC[N+](CC)(CC)CC"}, {"compound_id": 3454997, "pref_name": "4-CHLORO-N1-(4-CHLORO-2-METHYLPHENYL)-N2-ISOPROPYLPHTHALAMIDE", "inchikey": "JOIAFFBIGQTHPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N2O2/c1-10(2)21-18(24)15-9-13(20)4-6-14(15)17(23)22-16-7-5-12(19)8-11(16)3/h4-10H,1-3H3,(H,21,24)(H,22,23)", "smiles": "CC(C)NC(=O)c1cc(Cl)ccc1C(=O)Nc2ccc(Cl)cc2C"}, {"compound_id": 3452235, "pref_name": "(3-(4-HYDROXY-3-METHYLPHENYL)-5-PHENYL-2,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "PUZHEAKRWJBFAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O2/c1-15-13-18(7-8-21(15)26)19-14-20(16-5-3-2-4-6-16)25(24-19)22(27)17-9-11-23-12-10-17/h2-14,20,24,26H,1H3", "smiles": "Cc1cc(ccc1O)C2=CC(N(N2)C(=O)c3ccncc3)c4ccccc4"}, {"compound_id": 3203252, "pref_name": "DIALLYL DIGLYCOL CARBONATE", "inchikey": "JHQVCQDWGSXTFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O7/c1-3-5-16-11(13)18-9-7-15-8-10-19-12(14)17-6-4-2/h3-4H,1-2,5-10H2", "smiles": "C=CCOC(=O)OCCOCCOC(=O)OCC=C"}, {"compound_id": 3452204, "pref_name": "1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-7-[4-{5-(2-OXO-2-PCHLOROPHENYLETHYLTHIO)-1,3,4-THIADIAZOL-2-YL}PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "UYTSXMHQGFNRAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23ClFN5O4S2/c28-16-3-1-15(2-4-16)23(35)14-39-27-31-30-26(40-27)33-9-7-32(8-10-33)22-12-21-18(11-20(22)29)24(36)19(25(37)38)13-34(21)17-5-6-17/h1-4,11-13,17H,5-10,14H2,(H,37,38)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)c5nnc(SCC(=O)c6ccc(Cl)cc6)s5)c(F)cc3C1=O"}, {"compound_id": 3201347, "pref_name": "1,3,5-TRIAZINE-2,4-DIAMINE, 6-(4-PENTENYL)-", "inchikey": "DNROWNDXCCMFHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N5/c1-2-3-4-5-6-11-7(9)13-8(10)12-6/h2H,1,3-5H2,(H4,9,10,11,12,13)", "smiles": "Nc1nc(CCCC=C)nc(N)n1"}, {"compound_id": 3218421, "pref_name": "MARINOBUFAGENIN", "inchikey": "JMNQTHQLNRILMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3", "smiles": "CC12CCC3C(CCC4(O)CC(O)CCC34C)C11OC1CC2C1=COC(=O)C=C1"}, {"compound_id": 3445304, "pref_name": "4-[5-(4-FLUOROPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-3-PYRAZOLYL]-2-METHYLPHENOL", "inchikey": "XKIBMXKGXXFPKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19FN2O/c1-15-13-17(9-12-22(15)26)20-14-21(16-7-10-18(23)11-8-16)25(24-20)19-5-3-2-4-6-19/h2-13,21,26H,14H2,1H3", "smiles": "Cc1cc(ccc1O)C2=NN(C(C2)c3ccc(F)cc3)c4ccccc4"}, {"compound_id": 3249089, "pref_name": "NAXAPROSTENE", "inchikey": "OINUMRGCICIETD-CGKNXJIZSA-N", "inchi": "InChI=1S/C25H32O4/c26-23(18-6-2-1-3-7-18)10-9-21-22-14-17(13-20(22)15-24(21)27)11-16-5-4-8-19(12-16)25(28)29/h4-5,8-12,18,20-24,26-27H,1-3,6-7,13-15H2,(H,28,29)/b10-9+,17-11+/t20-,21+,22-,23+,24+/m0/s1", "smiles": "O[C@@H]1C[C@@H]2CC(/C[C@@H]2[C@H]1C=C[C@@H](O)C3CCCCC3)=Cc4cccc(c4)C(O)=O"}, {"compound_id": 3211121, "pref_name": "2-PHENYLPROPYL 2-PHENYLPROPIONATE", "inchikey": "SZNYOTYMJZKVGV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20O2/c1-14(16-9-5-3-6-10-16)13-20-18(19)15(2)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3", "smiles": "O=C(OCC(C=1C=CC=CC1)C)C(C=2C=CC=CC2)C"}, {"compound_id": 3229470, "pref_name": "HEXYTHIAZOX", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "inchi": "InChI=1/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/s2", "smiles": "C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)C1=CC=C(Cl)C=C1"}, {"compound_id": 3208840, "pref_name": "CHOLESTERYL BUTYRATE", "inchikey": "CKDZWMVGDHGMFR-GTPODGLVSA-N", "inchi": "InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1", "smiles": "CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C"}, {"compound_id": 3203925, "pref_name": "4-METHOXYBENZYL AZIDOFORMATE", "inchikey": "NQBRFIXRZDTIRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O3/c1-14-8-4-2-7(3-5-8)6-15-9(13)11-12-10/h2-5H,6H2,1H3", "smiles": "COc1ccc(COC(=O)N=[N+]=[N-])cc1"}, {"compound_id": 2321276, "pref_name": "OCTENIDINE HYDROCHLORIDE", "inchikey": "SMGTYJPMKXNQFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H", "smiles": "CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl"}, {"compound_id": 3443823, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(2,5-DIMETHYLPHENYL)AMIDE", "inchikey": "XOEIKYHVFWALSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20ClN3O3/c1-13-5-6-14(2)19(10-13)26-23(30)17-12-27(8-9-28)21-15-4-3-7-25-20(15)18(24)11-16(21)22(17)29/h3-7,10-12,28H,8-9H2,1-2H3,(H,26,30)", "smiles": "Cc1ccc(C)c(NC(=O)C2=CN(CCO)c3c(cc(Cl)c4ncccc34)C2=O)c1"}, {"compound_id": 3254038, "pref_name": "CP-199331", "inchikey": "OFYJBLBCZNRWLC-DLUDVSRJSA-N", "inchi": "InChI=1S/C26H21F5N2O6S2/c1-37-21-4-2-15(33-41(35,36)26(29,30)31)7-13(21)6-14-11-39-22-5-3-16(8-17(22)25(14)34)38-12-24-32-20-9-18(27)19(28)10-23(20)40-24/h2-5,7-10,14,25,33-34H,6,11-12H2,1H3/t14-,25-/m1/s1", "smiles": "COc1ccc(cc1C[C@@H]1COc2ccc(cc2[C@@H]1O)OCc1nc2cc(c(cc2s1)F)F)NS(=O)(=O)C(F)(F)F"}, {"compound_id": 3459141, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(2-NITROPHENYL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "PBUNOJHKFDLQTF-SDNWHVSQSA-N", "inchi": "InChI=1S/C24H18N4O4S/c29-22(14-11-16-5-1-4-8-21(16)28(31)32)17-9-12-18(13-10-17)25-23(30)15-33-24-26-19-6-2-3-7-20(19)27-24/h1-14H,15H2,(H,25,30)(H,26,27)/b14-11+", "smiles": "[O-][N+](=O)c1ccccc1\\C=C\\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2"}, {"compound_id": 3215794, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-AMINO-4-METHYL-", "inchikey": "GLNDAGDHSLMOKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3", "smiles": "CC1=CC(=O)OC2=CC(N)=CC=C12"}, {"compound_id": 3426907, "pref_name": "TRANS-(6-NITROCYCLOHEX-3-ENYL)BENZENE", "inchikey": "UXWVJBRZRRCUHU-NWDGAFQWSA-N", "inchi": "InChI=1S/C12H13NO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2/t11-,12+/m0/s1", "smiles": "[O-][N+](=O)[C@@H]1CC=CC[C@H]1c2ccccc2"}, {"compound_id": 3435391, "pref_name": "N-TERT-BUTYL-4-METHYL-N'-(3-NITROBENZOYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "NRXNTFXOFBCMFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5O4S/c1-9-12(25-18-16-9)14(22)19(15(2,3)4)17-13(21)10-6-5-7-11(8-10)20(23)24/h5-8H,1-4H3,(H,17,21)", "smiles": "Cc1nnsc1C(=O)N(NC(=O)c2cccc(c2)[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 3202318, "pref_name": "1-OCTANAMINE, N-OCTYL-", "inchikey": "LAWOZCWGWDVVSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3", "smiles": "CCCCCCCCNCCCCCCCC"}, {"compound_id": 3444817, "pref_name": "TERT-BUTYL 2-((4-BROMOPHENETHYL)(3-HYDROXY-4-METHOXYBENZYL)AMINO)ACETATE", "inchikey": "HFJALWRNJLHUOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28BrNO4/c1-22(2,3)28-21(26)15-24(12-11-16-5-8-18(23)9-6-16)14-17-7-10-20(27-4)19(25)13-17/h5-10,13,25H,11-12,14-15H2,1-4H3", "smiles": "COc1ccc(CN(CCc2ccc(Br)cc2)CC(=O)OC(C)(C)C)cc1O"}, {"compound_id": 3203413, "pref_name": "5(4H)-THEBENIDINONE", "inchikey": "DZFROCAXLIJHAR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H9NO/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16-15)14(10)13(9)11/h1-8H,(H,16,17)", "smiles": "O=C1NC=2C=CC=C3C=CC4=CC=CC1=C4C32"}, {"compound_id": 3219172, "pref_name": "A-[2-(DIMETHYLAMINO)-1-METHYLETHYL]BENZHYDRYL ALCOHOL HYDROCHLORIDE", "inchikey": "YWAGQZNXGUHOSX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23NO.ClH/c1-15(14-19(2)3)18(20,16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,15,20H,14H2,1-3H3;1H", "smiles": "Cl.OC(C=1C=CC=CC1)(C=2C=CC=CC2)C(C)CN(C)C"}, {"compound_id": 3260241, "pref_name": "1-BENZYL-2-METHYLPYRIDINIUM BROMIDE", "inchikey": "LKGFNNSOZPTLSS-UHFFFAOYSA-M", "inchi": "InChI=1/C13H14N.BrH/c1-12-7-5-6-10-14(12)11-13-8-3-2-4-9-13;/h2-10H,11H2,1H3;1H/q+1;/p-1", "smiles": "[Br-].C=1C=CC(=CC1)C[N+]=2C=CC=CC2C"}, {"compound_id": 3223009, "pref_name": "M-(1,1,2,2-TETRAFLUOROETHOXY)BENZALDEHYDE", "inchikey": "LAFOZKQZOGJYKC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6F4O2/c10-8(11)9(12,13)15-7-3-1-2-6(4-7)5-14/h1-5,8H", "smiles": "O=CC=1C=CC=C(OC(F)(F)C(F)F)C1"}, {"compound_id": 3433481, "pref_name": "(E)-DIISOPROPYL(3-(BENZYLAMINO)-2-CYANO-1-(METHYLTHIO)-3-OXOPROP-1-ENYLAMINO)(PHENYL)METHYLPHOSPHONATE", "inchikey": "AABQJBMJAIKCND-YYDJUVGSSA-N", "inchi": "InChI=1S/C25H32N3O4PS/c1-18(2)31-33(30,32-19(3)4)24(21-14-10-7-11-15-21)28-25(34-5)22(16-26)23(29)27-17-20-12-8-6-9-13-20/h6-15,18-19,24,28H,17H2,1-5H3,(H,27,29)/b25-22+", "smiles": "CS\\C(=C(/C#N)\\C(=O)NCc1ccccc1)\\NC(c2ccccc2)P(=O)(OC(C)C)OC(C)C"}, {"compound_id": 3198784, "pref_name": "PURPUROGALLIN", "inchikey": "WDGFFVCWBZVLCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)", "smiles": "Oc1cc2cccc(=O)c(O)c2c(O)c1O"}, {"compound_id": 3442770, "pref_name": "3-(5-(4-(DIMETHYLAMINO)PHENYL)-1,3,4-OXADIAZOL-2-YL)-2-STYRYLQUINAZOLIN-4(3H)-ONE", "inchikey": "ZAZFFWVBDWVXOP-SFQUDFHCSA-N", "inchi": "InChI=1S/C26H21N5O2/c1-30(2)20-15-13-19(14-16-20)24-28-29-26(33-24)31-23(17-12-18-8-4-3-5-9-18)27-22-11-7-6-10-21(22)25(31)32/h3-17H,1-2H3/b17-12+", "smiles": "CN(C)c1ccc(cc1)c2oc(nn2)N3C(=Nc4ccccc4C3=O)\\C=C\\c5ccccc5"}, {"compound_id": 3452594, "pref_name": "7-(1-ALLYL-6-METHOXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-10,10-DIMETHYL-9,11-DIHYDROBENZOPYRANO[3,2-C]CHROMENE-6,8(7H)-DIONE", "inchikey": "IHCDJWOTYKLVHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H27NO6/c1-5-12-32-21-11-10-18(36-4)13-17(21)14-20(29(32)34)25-26-22(33)15-31(2,3)16-24(26)37-28-19-8-6-7-9-23(19)38-30(35)27(25)28/h5-11,13-14,25H,1,12,15-16H2,2-4H3", "smiles": "COc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C4=C(CC(C)(C)CC4=O)OC5=C3C(=O)Oc6ccccc56"}, {"compound_id": 3193359, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(4-PROPYLPHENOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "LZQQIZJNVCGDPN-HXMBFPRCSA-N", "inchi": "InChI=1S/C15H20O7/c1-2-3-8-4-6-9(7-5-8)21-15-12(18)10(16)11(17)13(22-15)14(19)20/h4-7,10-13,15-18H,2-3H2,1H3,(H,19,20)/t10-,11-,12+,13-,15?/m0/s1", "smiles": "CCCc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3246180, "pref_name": "2-PERFLUOROOCTYL ETHANOIC ACID", "inchikey": "XTBXSCIWOVSSGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H3F17O2/c11-3(12,1-2(28)29)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1H2,(H,28,29)", "smiles": "C(C(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3448845, "pref_name": "(2R,3S,3AR,9BR)-2-ETHYL-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMEN-3-OL", "inchikey": "FEOCLONIJRVAEW-YVECIDJPSA-N", "inchi": "InChI=1S/C13H16O3/c1-2-10-11(14)13-12(16-10)9-6-4-3-5-8(9)7-15-13/h3-6,10-14H,2,7H2,1H3/t10-,11+,12-,13-/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1O"}, {"compound_id": 2321916, "pref_name": "ZAMICASTAT", "inchikey": "ZSSLCFLHEFXANG-GOSISDBHSA-N", "inchi": "InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1", "smiles": "Fc1cc(F)c2c(c1)C[C@@H](n1c(CCNCc3ccccc3)c[nH]c1=S)CO2"}, {"compound_id": 3437507, "pref_name": "2-(N-(2-BENZYLPHENYL)-2-OXOPROPANAMIDO)BENZOIC ACID", "inchikey": "PIARYCZBLKOBDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO4/c1-16(25)22(26)24(21-14-8-6-12-19(21)23(27)28)20-13-7-5-11-18(20)15-17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,27,28)", "smiles": "CC(=O)C(=O)N(c1ccccc1Cc2ccccc2)c3ccccc3C(=O)O"}, {"compound_id": 3428751, "pref_name": "METHYL 1-(3-(5-ACETYL-4-(BENZO[D][1,3]DIOXOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3-CARBOXAMIDO)PROPYL)-4-PHENYLPIPERIDINE-4-CARBOXYLATE ", "inchikey": "SDLAGDZFGDPJLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H39N3O6/c1-21-28(23(3)37)30(24-11-12-26-27(19-24)42-20-41-26)29(22(2)35-21)31(38)34-15-8-16-36-17-13-33(14-18-36,32(39)40-4)25-9-6-5-7-10-25/h5-7,9-12,19,30,35H,8,13-18,20H2,1-4H3,(H,34,38)", "smiles": "COC(=O)C1(CCN(CCCNC(=O)C2=C(C)NC(=C(C2c3ccc4OCOc4c3)C(=O)C)C)CC1)c5ccccc5"}, {"compound_id": 3261050, "pref_name": "N,N-BIS[3-(DIMETHYLAMINO)PROPYL]-N',N'-DIMETHYLPROPANE-1,3-DIAMINE", "inchikey": "DTKANQSCBACEPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H36N4/c1-16(2)10-7-13-19(14-8-11-17(3)4)15-9-12-18(5)6/h7-15H2,1-6H3", "smiles": "CN(C)CCCN(CCCN(C)C)CCCN(C)C"}, {"compound_id": 3242894, "pref_name": "BENZENESULFONIC ACID, 2,2-OXYBIS[4-DODECYL-, DISODIUM SALT", "inchikey": "CLBUXKQURIRYQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-21-23-31-25-27-35(44(37,38)39)33(29-31)43-34-30-32(26-28-36(34)45(40,41)42)24-22-20-18-16-14-12-10-8-6-4-2/h25-30H,3-24H2,1-2H3,(H,37,38,39)(H,40,41,42)", "smiles": "[Na+].[Na+].CCCCCCCCCCCCc1ccc(c(Oc2cc(CCCCCCCCCCCC)ccc2[S]([O-])(=O)=O)c1)[S]([O-])(=O)=O"}, {"compound_id": 2319825, "pref_name": "PHENCYNONATE", "inchikey": "ROZOEEGFKDFEFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3", "smiles": "CN1CC2CCCC(C1)C2OC(=O)C(O)(c1ccccc1)C1CCCC1"}, {"compound_id": 3427077, "pref_name": "2-ETHYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3,5-DIHYDRO-IMIDAZO[4,5-C]PYRIDIN-4-ONE ", "inchikey": "AAIHSHZCQFBIQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N7O/c1-2-19-24-18-11-12-23-22(30)20(18)29(19)13-14-7-9-15(10-8-14)16-5-3-4-6-17(16)21-25-27-28-26-21/h3-12H,2,13H2,1H3,(H,23,30)(H,25,26,27,28)", "smiles": "CCc1nc2ccnc(O)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3246601, "pref_name": "DICHLOROBIS(<U+03B7>-CYCLOPENTADIENYL)TITANIUM", "inchikey": "HNUKMDPEDCSDKO-UHFFFAOYSA-L", "inchi": "InChI=1/2C5H5.2ClH.Ti/c2*1-2-4-5-3-1;;;/h2*1-3H,4H2;2*1H;/q;;;;+2/p-2/rC10H10Ti.2ClH/c1-2-6-9(5-1)11-10-7-3-4-8-10;;/h1-5,7H,6,8H2;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].C1C=CC=C1[Ti+2]C2=CC=CC2"}, {"compound_id": 3226554, "pref_name": "2-CHLORO-2,3,3-TRIMETHYLBUTANE", "inchikey": "IFMWWVGVDOTBNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl/c1-6(2,3)7(4,5)8/h1-5H3", "smiles": "CC(C)(C)C(C)(C)Cl"}, {"compound_id": 3200798, "pref_name": "PENTANEDIOIC ACID, BIS[2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHYL] ESTER", "inchikey": "VYYKGEAVUMSSBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48O10/c1-3-5-10-28-12-14-30-16-18-32-20-22-34-24(26)8-7-9-25(27)35-23-21-33-19-17-31-15-13-29-11-6-4-2/h3-23H2,1-2H3", "smiles": "CCCCOCCOCCOCCOC(=O)CCCC(=O)OCCOCCOCCOCCCC"}, {"compound_id": 3238311, "pref_name": "MAGNESIUM LITHOSPERMATE B", "inchikey": "SNKFFCBZYFGCQN-BJMVGYQFSA-N", "inchi": "InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+", "smiles": "[Mg++].Oc1ccc(CC(OC(=O)/C=C/c2ccc(O)c3OC(C(C(=O)OC(Cc4ccc(O)c(O)c4)C([O-])=O)c23)c5ccc(O)c(O)c5)C([O-])=O)cc1O"}, {"compound_id": 3215063, "pref_name": "4-CHLORO-ALPHA,ALPHA-DIMETHYLPHENETHYLIC ALCOHOL", "inchikey": "WAAJRPRSQXYYAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClO/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6,12H,7H2,1-2H3", "smiles": "CC(C)(O)Cc1ccc(Cl)cc1"}, {"compound_id": 3447382, "pref_name": "(+/-)-(1R,7AS)-1-(FURAN-3-YL)-4,4,7A-TRIMETHYL-5,6,7,7A-TETRAHYDRO-1H-INDEN-2(4H)-ONE", "inchikey": "UTPUUMJKPXKHMY-GDBMZVCRSA-N", "inchi": "InChI=1S/C16H20O2/c1-15(2)6-4-7-16(3)13(15)9-12(17)14(16)11-5-8-18-10-11/h5,8-10,14H,4,6-7H2,1-3H3/t14-,16-/m1/s1", "smiles": "CC1(C)CCC[C@@]2(C)[C@@H](C(=O)C=C12)c3cocc3"}, {"compound_id": 3204272, "pref_name": "4-ETHOXYPHENOL", "inchikey": "LKVFCSWBKOVHAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3", "smiles": "CCOc1ccc(O)cc1"}, {"compound_id": 3236034, "pref_name": "3,4'-DICHLORODIPHENYL ETHER", "inchikey": "HPRGYUWRGCTBAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H", "smiles": "Clc1ccc(Oc2cccc(Cl)c2)cc1"}, {"compound_id": 3208483, "pref_name": "PHENOXYACETALDEHYDE", "inchikey": "XFFILAFLGDUMBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c9-6-7-10-8-4-2-1-3-5-8/h1-6H,7H2", "smiles": "O=CCOc1ccccc1"}, {"compound_id": 3231599, "pref_name": "ALLYL ACETATE", "inchikey": "FWZUNOYOVVKUNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3", "smiles": "CC(=O)OCC=C"}, {"compound_id": 3225746, "pref_name": "TRIS(CHLOROPROPYL) THIOPHOSPHATE", "inchikey": "XIXQYPDYOGTEEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18Cl3O3PS/c1-4-7(10)13-16(17,14-8(11)5-2)15-9(12)6-3/h7-9H,4-6H2,1-3H3/t7-,8-,9+/m0/s1", "smiles": "CCC(Cl)OP(=S)(OC(Cl)CC)OC(Cl)CC"}, {"compound_id": 3238148, "pref_name": "2,3,3',4'-TETRACHLOROBIPHENYL", "inchikey": "UNCGJRRROFURDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-9-5-4-7(6-11(9)15)8-2-1-3-10(14)12(8)16/h1-6H", "smiles": "ClC1=CC=CC(=C1Cl)C1=CC(Cl)=C(Cl)C=C1"}, {"compound_id": 2123934, "pref_name": "ETHOPROPAZINE HYDROCHLORIDE", "inchikey": "VXPCQISYVPFYRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2S.ClH/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21;/h6-13,15H,4-5,14H2,1-3H3;1H", "smiles": "CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl"}, {"compound_id": 3442440, "pref_name": "L-LYSINE-4-NITROPHENOXYACETICACID", "inchikey": "CQASVBGBLNBGFN-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H19N3O6/c15-12(14(19)20)3-1-2-8-16-13(18)9-23-11-6-4-10(5-7-11)17(21)22/h4-7,12H,1-3,8-9,15H2,(H,16,18)(H,19,20)/t12-/m0/s1", "smiles": "N[C@@H](CCCCNC(=O)COc1ccc(cc1)[N+](=O)[O-])C(=O)O"}, {"compound_id": 3229879, "pref_name": "FOLPET", "inchikey": "HKIOYBQGHSTUDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H", "smiles": "ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3237639, "pref_name": "N-CYCLOHEXYLPYRIDIN-2-AMINE", "inchikey": "UUMQKWWKCDCMJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2/c1-2-6-10(7-3-1)13-11-8-4-5-9-12-11/h4-5,8-10H,1-3,6-7H2,(H,12,13)", "smiles": "C1CCC(CC1)Nc1ncccc1"}, {"compound_id": 3225327, "pref_name": "PERFLUOROPENTANE SULFONAMIDO AMINE", "inchikey": "VGJZPFMDBNZBTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13F11N2O2S/c1-23(2)5-3-4-22-26(24,25)10(20,21)8(15,16)6(11,12)7(13,14)9(17,18)19/h22H,3-5H2,1-2H3", "smiles": "C(N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCN(C)C"}, {"compound_id": 3430080, "pref_name": "6-(3,3-DIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL)HEXAN-3-YL ACETATE", "inchikey": "FQKVQIOTVGTPSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H30O2/c1-5-15(19-12(2)18)7-6-8-16-13-9-10-14(11-13)17(16,3)4/h13-16H,5-11H2,1-4H3", "smiles": "CCC(CCCC1C2CCC(C2)C1(C)C)OC(=O)C"}, {"compound_id": 3447402, "pref_name": "(E/Z)-SOXAZOL-3-YL(2-((2,3,5-TRICHLOROPHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "LZLPQEQXUHERMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl3N2O3/c1-24-23-18(15-6-7-26-22-15)13-5-3-2-4-11(13)10-25-16-9-12(19)8-14(20)17(16)21/h2-9H,10H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3cc(Cl)cc(Cl)c3Cl"}, {"compound_id": 3453578, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-PROPYLBENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "AGJRHTHSJOUJPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClN3O/c1-4-6-12-7-9-13(10-8-12)11-19-17(22)16-15(18)14(5-2)20-21(16)3/h7-10H,4-6,11H2,1-3H3,(H,19,22)", "smiles": "CCCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1"}, {"compound_id": 3220312, "pref_name": "(4A,8A,12A,13R,14R)-16-ISOPROPYL-17,19-DINORATIS-15-ENE-4,13,14-TRICARBOXYLIC ACID, CYCLIC 13,14-ANHYDRIDE", "inchikey": "FEPCMSPFPMPWJK-UHFFFAOYSA-N", "inchi": "InChI=1/C24H32O5/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(27)28)16(24)10-13(14)17-18(24)20(26)29-19(17)25/h11-13,15-18H,5-10H2,1-4H3,(H,27,28)", "smiles": "O=C1OC(=O)C2C1C3C(=CC42CCC5C(C(=O)O)(C)CCCC5(C)C4C3)C(C)C"}, {"compound_id": 3433591, "pref_name": "ETHYL 2-(6-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZO[D]THIAZOL-2-YLTHIO)-2-METHYLPROPANOATE", "inchikey": "LOQSCWVMMKHKFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O4S2/c1-4-28-19(27)21(2,3)30-20-23-14-10-15(13(22)9-16(14)29-20)24-17(25)11-7-5-6-8-12(11)18(24)26/h9-10H,4-8H2,1-3H3", "smiles": "CCOC(=O)C(C)(C)Sc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2s1"}, {"compound_id": 3215876, "pref_name": "BIS[2-[BIS(2-HYDROXYETHYL)AMINO]ETHYL] 2-DOCOSENYLSUCCINATE", "inchikey": "GQGFMBDBKPWSDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C38H74N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36(38(46)48-34-28-40(25-31-43)26-32-44)35-37(45)47-33-27-39(23-29-41)24-30-42/h20-21,36,41-44H,2-19,22-35H2,1H3", "smiles": "O=C(OCCN(CCO)CCO)CC(C(=O)OCCN(CCO)CCO)CC=CCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3452318, "pref_name": "2-(2-((2,5-DIMETHOXYBENZYLIDENE)HYDRAZONO)-3-PHENYL-2,3-DIHYDROTHIAZOL-4-YL)BENZENE-1,4-DIOL", "inchikey": "ZCRLKDHCQGXIPO-HLMATHERSA-N", "inchi": "InChI=1S/C24H21N3O4S/c1-30-19-9-11-23(31-2)16(12-19)14-25-26-24-27(17-6-4-3-5-7-17)21(15-32-24)20-13-18(28)8-10-22(20)29/h3-15,28-29H,1-2H3/b25-14+,26-24-", "smiles": "COc1ccc(OC)c(\\C=N\\N=C\\2/SC=C(N2c3ccccc3)c4cc(O)ccc4O)c1"}, {"compound_id": 3192837, "pref_name": "BEFETUPITANT", "inchikey": "ZGNPLCMMVKCTHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29F6N3O2/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-40-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3", "smiles": "CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2cnc(cc2c3ccccc3C)N4CCOCC4"}, {"compound_id": 3199160, "pref_name": "1,3,6-TRICHLORODIBENZO-P-DIOXIN", "inchikey": "LNPVMVSAUXUGHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O2/c13-6-4-8(15)12-10(5-6)17-11-7(14)2-1-3-9(11)16-12/h1-5H", "smiles": "ClC1=CC(Cl)=C2OC3=CC=CC(Cl)=C3OC2=C1"}, {"compound_id": 3251614, "pref_name": "1-ETHYL-5-[(1-ETHYL-2-PYRROLIDINYLIDENE)ETHYLIDENE]-3-METHYL-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "CIVNXUBWFVBYKC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21N3OS/c1-4-16-10-6-7-11(16)8-9-12-13(18)15(3)14(19)17(12)5-2/h8-9H,4-7,10H2,1-3H3", "smiles": "O=C1C(=CC=C2N(CC)CCC2)N(C(=S)N1C)CC"}, {"compound_id": 3195573, "pref_name": "1-(3,4-DIHYDRO-2-NAPHTHYL)PYRROLIDINE", "inchikey": "YWYAUYAEQBYZFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N/c1-2-6-13-11-14(8-7-12(13)5-1)15-9-3-4-10-15/h1-2,5-6,11H,3-4,7-10H2", "smiles": "C1CCN(C1)C1=Cc2c(CC1)cccc2"}, {"compound_id": 3215006, "pref_name": "5-(4-HYDROXYPHENYL)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "UMTNMIARZPDSDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O3/c12-6-3-1-5(2-4-6)7-8(13)11-9(14)10-7/h1-4,7,12H,(H2,10,11,13,14)", "smiles": "Oc1ccc(cc1)C1NC(=O)NC1=O"}, {"compound_id": 3197843, "pref_name": "HYDROGEN 5-METHYL-2-[2-[[5-PHENYL-3-(3-SULPHONATOPROPYL)-3H-BENZOXAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-3-(3-SULPHONATOPROPYL)BENZOXAZOLIUM", "inchikey": "NFYQVUOVNAWSLM-UHFFFAOYSA-N", "inchi": "InChI=1/C32H34N2O8S2.H2/c1-3-24(20-31-33(15-7-17-43(35,36)37)27-19-23(2)11-13-29(27)41-31)21-32-34(16-8-18-44(38,39)40)28-22-26(12-14-30(28)42-32)25-9-5-4-6-10-25;/h4-6,9-14,19-22H,3,7-8,15-18H2,1-2H3,(H-,35,36,37,38,39,40);1H/q;+1/p-1", "smiles": "[H+].O=S(=O)([O-])CCCN1C(OC=2C=CC(=CC21)C=3C=CC=CC3)=CC(=CC=4OC=5C=CC(=CC5[N+]4CCCS(=O)(=O)[O-])C)CC"}, {"compound_id": 3460271, "pref_name": "6-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "NLBCAUCTUSFOKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N4O/c1-26-21-7-3-2-6-20(21)25-13-11-24(12-14-25)10-4-5-17-8-9-18-19(15-17)23-16-22-18/h2-3,6-9,15-16H,4-5,10-14H2,1H3,(H,22,23)", "smiles": "COc1ccccc1N2CCN(CCCc3ccc4nc[nH]c4c3)CC2"}, {"compound_id": 3227703, "pref_name": "1-(2-CHLORO-4-METHANESULPHONYL-3-METHYL-PHENYL)ETHANONE", "inchikey": "KLJPFWVJHXRIPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO3S/c1-6-9(15(3,13)14)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3", "smiles": "CC(=O)c1ccc(c(C)c1Cl)S(C)(=O)=O"}, {"compound_id": 3250349, "pref_name": "ETHYL 3,5-BIS(BENZYLOXY)BENZOATE", "inchikey": "RQXAEHUFPQJLDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22O4/c1-2-25-23(24)20-13-21(26-16-18-9-5-3-6-10-18)15-22(14-20)27-17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3", "smiles": "CCOC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1"}, {"compound_id": 3201909, "pref_name": "5'-HYDROXYLORNOXICAM", "inchikey": "NQOMZUZLRFQVLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClN3O5S2/c1-17-10(13(20)16-9-3-2-6(18)5-15-9)11(19)12-7(24(17,21)22)4-8(14)23-12/h2-5,18-19H,1H3,(H,15,16,20)", "smiles": "CN1C(=C(c2c(cc(Cl)s2)S1(=O)=O)O)C(=Nc1ccc(cn1)O)O"}, {"compound_id": 3259552, "pref_name": "ISOPENTYLDIOL", "inchikey": "HJJZIMFAIMUSBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3", "smiles": "CC(C)C(O)CO"}, {"compound_id": 3221698, "pref_name": "DODECANAMIDE", "inchikey": "ILRSCQWREDREME-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)", "smiles": "CCCCCCCCCCCC(N)=O"}, {"compound_id": 3259209, "pref_name": "16-METHYLHEPTADECYL (Z)-DOCOS-13-ENOATE", "inchikey": "BDYMKXOJTJMBDU-QXMHVHEDSA-N", "inchi": "InChI=1S/C40H78O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-31-34-37-40(41)42-38-35-32-29-26-23-20-17-18-21-24-27-30-33-36-39(2)3/h11-12,39H,4-10,13-38H2,1-3H3/b12-11-", "smiles": "CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3214087, "pref_name": "5-BENZYLOXYTRYPTOPHAN", "inchikey": "DFGNDJBYANKHIO-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22)", "smiles": "NC(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)O"}, {"compound_id": 2324092, "pref_name": "SEPRANOLONE", "inchikey": "AURFZBICLPNKBZ-FZCSVUEKSA-N", "inchi": "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3248129, "pref_name": "2-AMINO-6-IODOPURINE", "inchikey": "CQYPNVKLVHHOSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4IN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)", "smiles": "Nc1nc(I)c2nc[nH]c2n1"}, {"compound_id": 3219231, "pref_name": "ACETAMIDE, 2-(2,4-DICHLOROPHENOXY)-", "inchikey": "VGVRFARTWVJNQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl2NO2/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H2,11,12)", "smiles": "NC(=O)COc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3227474, "pref_name": "METHYL 5-THIOXO-L-PROLINATE", "inchikey": "BDNFWMHPTDPFIT-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H9NO2S/c1-9-6(8)4-2-3-5(10)7-4/h4H,2-3H2,1H3,(H,7,10)/t4-/m0/s1", "smiles": "COC(=O)C1CCC(=S)N1"}, {"compound_id": 3438379, "pref_name": "7,4'-DI-O-METHYLISOXANTHOHUMOL", "inchikey": "MRUCPTGFOUAUDY-IBGZPJMESA-N", "inchi": "InChI=1S/C23H26O5/c1-14(2)6-11-17-20(26-4)13-21(27-5)22-18(24)12-19(28-23(17)22)15-7-9-16(25-3)10-8-15/h6-10,13,19H,11-12H2,1-5H3/t19-/m0/s1", "smiles": "COc1ccc(cc1)[C@@H]2CC(=O)c3c(OC)cc(OC)c(CC=C(C)C)c3O2"}, {"compound_id": 3226656, "pref_name": "4-PENTYLCYCLOHEXANONE", "inchikey": "UKLNPJDLSPMJMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h10H,2-9H2,1H3", "smiles": "CCCCCC1CCC(=O)CC1"}, {"compound_id": 3236192, "pref_name": "ADENOSINE 5'-[HYDROGEN (PHOSPHONOMETHYL)PHOSPHONATE]", "inchikey": "OLCWZBFDIYXLAA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)", "smiles": "O=P(O)(O)CP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O"}, {"compound_id": 3240819, "pref_name": "BIS(TRIDECAFLUOROHEXYL) DISULPHIDE", "inchikey": "OCCOAYPOGQDEOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12F26S2/c13-1(14,5(21,22)9(29,30)31)3(17,18)7(25,26)11(35,36)39-40-12(37,38)8(27,28)4(19,20)2(15,16)6(23,24)10(32,33)34", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)SSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3210032, "pref_name": "4H-1,3,5-OXADIAZIN-4-ONE, TETRAHYDRO-3,5-BIS(HYDROXYMETHYL)-", "inchikey": "QQAVKLGSLZBVBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O4/c8-1-6-3-11-4-7(2-9)5(6)10/h8-9H,1-4H2", "smiles": "OCN1COCN(CO)C1=O"}, {"compound_id": 3251015, "pref_name": "5-(3,5-DI-SEC-BUTYLCYCLOPENT-1-ENYL)-2,3,5-TRIHYDROXYVALERIC ACID", "inchikey": "RKOUCPMGBBKLNK-UHFFFAOYSA-N", "inchi": "InChI=1/C18H32O5/c1-5-10(3)12-7-13(11(4)6-2)14(8-12)15(19)9-16(20)17(21)18(22)23/h8,10-13,15-17,19-21H,5-7,9H2,1-4H3,(H,22,23)", "smiles": "O=C(O)C(O)C(O)CC(O)C1=CC(CC1C(C)CC)C(C)CC"}, {"compound_id": 3247639, "pref_name": "N-DEMETHYL-DA-8159", "inchikey": "NVYLYDOUWHBMEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34N6O4S/c1-4-7-19-21-22(29-28-19)24(31)27-23(26-21)18-15-17(9-10-20(18)34-14-5-2)35(32,33)25-12-11-16-8-6-13-30(16)3/h9-10,15-16,25H,4-8,11-14H2,1-3H3,(H,28,29)(H,26,27,31)", "smiles": "CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCCC)S(=O)(=O)NCCC3CCCN3C)n2)n[nH]1"}, {"compound_id": 3258793, "pref_name": "POTASSIUM PROPIONATE", "inchikey": "BWILYWWHXDGKQA-UHFFFAOYSA-M", "inchi": "InChI=1/C3H6O2.K/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1", "smiles": "[K+].CCC(=O)[O-]"}, {"compound_id": 3247082, "pref_name": "CYCLETANIDE", "inchikey": "CVKNDPRBJVBDSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO2/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14,17H,7H2,1H3", "smiles": "Cc1ncc2C(OCc2c1O)c3ccc(Cl)cc3"}, {"compound_id": 3207988, "pref_name": "(TRANS)-1,1'-(1,2-CYCLOPROPANEDIYL)BISBENZENE", "inchikey": "ZSIYTDQNAOYUNE-HUUCEWRRSA-N", "inchi": "InChI=1S/C15H14/c1-3-7-12(8-4-1)14-11-15(14)13-9-5-2-6-10-13/h1-10,14-15H,11H2/t14-,15-/m1/s1", "smiles": "C1[C@@H]([C@H]1c2ccccc2)c3ccccc3"}, {"compound_id": 3450193, "pref_name": "(S)-1-(2-ETHYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "YTWVLJCQNXAWRM-ZDUSSCGKSA-N", "inchi": "InChI=1S/C17H20N2O/c1-3-14-9-7-8-12-16(14)19-17(20)18-13(2)15-10-5-4-6-11-15/h4-13H,3H2,1-2H3,(H2,18,19,20)/t13-/m0/s1", "smiles": "CCc1ccccc1NC(=O)N[C@@H](C)c2ccccc2"}, {"compound_id": 3223865, "pref_name": "METHYL 7,18-DIHYDROXY-1,3,11,12,14,15,16,17,18,19,20,21-DODECAHYDROYOHIMBAN-19-CARBOXYLATE", "inchikey": "XKJJSWXADRRQKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O4/c1-27-21(26)19-14-9-17-20-13(15-8-12(24)3-4-16(15)22-20)6-7-23(17)10-11(14)2-5-18(19)25/h3-4,8,11,14,17-19,22,24-25H,2,5-7,9-10H2,1H3", "smiles": "COC(=O)C1C2CC3c4c(CCN3CC2CCC1O)c1cc(ccc1[nH]4)O"}, {"compound_id": 3240877, "pref_name": "BENZ[C]ACRIDINE", "inchikey": "OAPPEBNXKAKQGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)18-17(14)15/h1-11H", "smiles": "c1ccc2nc3c(ccc4ccccc34)cc2c1"}, {"compound_id": 3261519, "pref_name": "BROMOETHYLMERCURY", "inchikey": "UREACWLAXSOUKG-UHFFFAOYSA-M", "inchi": "InChI=1/C2H5.BrH.Hg/c1-2;;/h1H2,2H3;1H;/q;;+1/p-1/rC2H5BrHg/c1-2-4-3/h2H2,1H3", "smiles": "CC[Hg]Br"}, {"compound_id": 2127405, "pref_name": "MK-5108", "inchikey": "LCVIRAZGMYMNNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)", "smiles": "O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1"}, {"compound_id": 3207647, "pref_name": "2,9-BIS(3-METHOXYPROPYL)ANTHRA(2,1,9-DEF:6,5,10-D'E'F')DIISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE", "inchikey": "YCBSHFWAUYDPQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H26N2O6/c1-39-15-3-13-33-29(35)21-9-5-17-19-7-11-23-28-24(32(38)34(31(23)37)14-4-16-40-2)12-8-20(26(19)28)18-6-10-22(30(33)36)27(21)25(17)18/h5-12H,3-4,13-16H2,1-2H3", "smiles": "COCCCn1c(=O)c2ccc3c4ccc5c(=O)n(CCCOC)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56"}, {"compound_id": 3204671, "pref_name": "N-[(BENZYLOXY)CARBONYL]-L-TYROSINE", "inchikey": "MCRMUCXATQAAMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)", "smiles": "OC(=O)C(Cc1ccc(O)cc1)NC(=O)OCc2ccccc2"}, {"compound_id": 3457711, "pref_name": "6-(CYCLOHEXYLMETHOXY)-5-NITROPYRIMIDINE-2,4-DIAMINE", "inchikey": "NZRXIIPDHJPCRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N5O3/c12-9-8(16(17)18)10(15-11(13)14-9)19-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)", "smiles": "Nc1nc(N)c(c(OCC2CCCCC2)n1)[N+](=O)[O-]"}, {"compound_id": 3243771, "pref_name": "DIBUTOXYETHOXYETHYL PHTHALATE", "inchikey": "GOBKHNHHHSPHEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O8/c1-3-5-11-27-13-15-29-17-19-31-23(25)21-9-7-8-10-22(21)24(26)32-20-18-30-16-14-28-12-6-4-2/h7-10H,3-6,11-20H2,1-2H3", "smiles": "CCCCOCCOCCOC(=O)C1=C(C=CC=C1)C(=O)OCCOCCOCCCC"}, {"compound_id": 3208636, "pref_name": "ARCTIGENIN", "inchikey": "NQWVSMVXKMHKTF-JKSUJKDBSA-N", "inchi": "InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1", "smiles": "COc1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O"}, {"compound_id": 3241670, "pref_name": "LEAD TUNGSTATE", "inchikey": "NKTZYSOLHFIEMF-UHFFFAOYSA-N", "inchi": "InChI=1S/4O.Pb.W/q;;2*-1;+2;", "smiles": "[Pb++].[O-][W]([O-])(=O)=O"}, {"compound_id": 3208318, "pref_name": "METHYL 4-HYDROXY-3-(1-OXOPROPYL)PHENYLACETATE", "inchikey": "FWPZORRTDTZVAB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O4/c1-3-10(13)9-6-8(4-5-11(9)14)7-12(15)16-2/h4-6,14H,3,7H2,1-2H3", "smiles": "O=C(OC)CC1=CC=C(O)C(=C1)C(=O)CC"}, {"compound_id": 3230303, "pref_name": "ETHYL 5-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "XYIOIOHRWLZCDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-14-15(10(12)2)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)n(nc1)c1ccccc1"}, {"compound_id": 3238111, "pref_name": "DECA-1,5,9-TRIENE", "inchikey": "GMGYODAMPOELNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16/c1-3-5-7-9-10-8-6-4-2/h3-4,9-10H,1-2,5-8H2", "smiles": "C=CCCC=CCCC=C"}, {"compound_id": 3239053, "pref_name": "O-NITROPHENYL 1-THIO-\u00df-D-GALACTOPYRANOSIDE", "inchikey": "SZAOZNVCHHBUDZ-RUXWNWLUSA-N", "inchi": "InChI=1/C12H15NO7S/c14-5-7-9(15)10(16)11(17)12(20-7)21-8-4-2-1-3-6(8)13(18)19/h1-4,7,9-12,14-17H,5H2", "smiles": "O=[N+]([O-])C=1C=CC=CC1SC2OC(CO)C(O)C(O)C2O"}, {"compound_id": 3236550, "pref_name": "4,4'-PROPANE-1,1-DIYLDIPHENOL", "inchikey": "YKPAABNCNAGAAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O2/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,15-17H,2H2,1H3", "smiles": "CCC(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3198445, "pref_name": "1,5-NAPHTHALENEDISULFONIC ACID, 3-[(4-AMINO-2-METHOXY-5-METHYLPHENYL)AZO]-", "inchikey": "GOYZRNVYLJNOGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O7S2/c1-10-6-15(16(28-2)9-14(10)19)21-20-11-7-13-12(18(8-11)30(25,26)27)4-3-5-17(13)29(22,23)24/h3-9H,19H2,1-2H3,(H,22,23,24)(H,25,26,27)/b21-20-", "smiles": "COc1c(cc(C)c(N)c1)N=Nc1cc2c(cccc2c(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3454254, "pref_name": "N'-TERT-BUTYL-N'-HEXANOYL-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "ZFZDRAPGYFEAMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30N2O2/c1-7-8-9-10-17(22)21(19(4,5)6)20-18(23)16-12-14(2)11-15(3)13-16/h11-13H,7-10H2,1-6H3,(H,20,23)", "smiles": "CCCCCC(=O)N(NC(=O)c1cc(C)cc(C)c1)C(C)(C)C"}, {"compound_id": 3255083, "pref_name": "METHYL (S)-CYCLOPENT-2-ENE-1-TRIDECANOATE", "inchikey": "PEZOXKYCEXAUDW-GOSISDBHSA-N", "inchi": "InChI=1/C19H34O2/c1-21-19(20)17-11-9-7-5-3-2-4-6-8-10-14-18-15-12-13-16-18/h12,15,18H,2-11,13-14,16-17H2,1H3", "smiles": "O=C(OC)CCCCCCCCCCCCC1C=CCC1"}, {"compound_id": 3253402, "pref_name": "HEXAMETHYLBENZENE", "inchikey": "YUWFEBAXEOLKSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3", "smiles": "Cc1c(C)c(C)c(C)c(C)c1C"}, {"compound_id": 3216485, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-DIAMINO-2,3-DICHLORO-", "inchikey": "KZYAYVSWIPZDKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2N2O2/c15-9-10(16)12(18)8-7(11(9)17)13(19)5-3-1-2-4-6(5)14(8)20/h1-4H,17-18H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(Cl)c1Cl"}, {"compound_id": 3230636, "pref_name": "OMIGANAN", "inchikey": "MVPAMLBUDIFYGK-BHDRXCTLSA-N", "inchi": "InChI=1S/C90H127N27O12/c1-5-51(4)75(92)85(127)113-68(41-50(2)3)80(122)109-67(32-18-38-102-90(98)99)79(121)114-71(44-54-48-105-62-27-12-8-23-58(54)62)86(128)116-39-19-34-74(116)84(126)112-70(43-53-47-104-61-26-11-7-22-57(53)61)82(124)115-72(45-55-49-106-63-28-13-9-24-59(55)63)87(129)117-40-20-33-73(117)83(125)111-69(42-52-46-103-60-25-10-6-21-56(52)60)81(123)110-66(31-17-37-101-89(96)97)78(120)108-65(30-16-36-100-88(94)95)77(119)107-64(76(93)118)29-14-15-35-91/h6-13,21-28,46-51,64-75,103-106H,5,14-20,29-45,91-92H2,1-4H3,(H2,93,118)(H,107,119)(H,108,120)(H,109,122)(H,110,123)(H,111,125)(H,112,126)(H,113,127)(H,114,121)(H,115,124)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/t51-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1", "smiles": "CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](Cc6c[nH]c7ccccc67)C(=O)N8CCC[C@H]8C(=O)N[C@@H](Cc9c[nH]c%10ccccc9%10)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O"}, {"compound_id": 3261444, "pref_name": "7H-PERFLUOROHEPTANOYL CHLORIDE", "inchikey": "SQQWEKUYKNKPOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HClF12O/c8-1(21)3(11,12)5(15,16)7(19,20)6(17,18)4(13,14)2(9)10/h2H", "smiles": "C(C(C(C(C(C(C(=O)Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3238723, "pref_name": "INDORENATE", "inchikey": "YFEDJMLMWJSRJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3", "smiles": "COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12"}, {"compound_id": 3229590, "pref_name": "5-A-CHOLESTA-8,24-DIEN-3-\u00df-OL", "inchikey": "CGSJXLIKVBJVRY-UHFFFAOYSA-N", "inchi": "InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3", "smiles": "OC1CCC2(C3=C(CCC2C1)C4CCC(C(C)CCC=C(C)C)C4(C)CC3)C"}, {"compound_id": 3258083, "pref_name": "12-O-TETRADECANOYLPHORBOL-13-ACETATE", "inchikey": "PHEDXBVPIONUQT-RGYGYFBISA-N", "inchi": "InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1", "smiles": "CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O"}, {"compound_id": 3197583, "pref_name": "(2S-TRANS)-18-CARBOXY-20-(CARBOXYMETHYL)-13-ETHYL-2,3-DIHYDRO-3,7,12,17-TETRAMETHYL-8-VINYL-21H,23H-PORPHINE-2-PROPIONIC ACID", "inchikey": "UGTRVJHIKNMHLL-UWJYYQICSA-N", "inchi": "InChI=1/C34H34N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)", "smiles": "O=C(O)C=1C=2N=C(C=C3N=C(C=C4N=C(C=C5N=C(C2CC(=O)O)C(CCC(=O)O)C5C)C(=C4C=C)C)C(=C3CC)C)C1C"}, {"compound_id": 3431206, "pref_name": "5-METHOXY-2,2-DIMETHYL-6-(2-METHYL-1-OXO-2-BUTENYL)-10-PROPYL-2H,8H-BENZO[1,2-B", "inchikey": "RMUWCAYGHBNRQJ-MDWZMJQESA-N", "inchi": "InChI=1S/C23H26O5/c1-7-9-14-12-16(24)27-22-17(14)21-15(10-11-23(4,5)28-21)20(26-6)18(22)19(25)13(3)8-2/h8,10-12H,7,9H2,1-6H3/b13-8+", "smiles": "CCCC1=CC(=O)Oc2c(C(=O)\\C(=C\\C)\\C)c(OC)c3C=CC(C)(C)Oc3c12"}, {"compound_id": 3433542, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(Z)-KETOXIME N-O-METHYL ETHER", "inchikey": "AELHASQYTOGISV-YHAURASGSA-N", "inchi": "InChI=1S/C14H23NO/c1-11-7-6-10-14(3,4)13(11)9-8-12(2)15-16-5/h7-9,13H,6,10H2,1-5H3/b9-8+,15-12-", "smiles": "CO\\N=C(\\C)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 2320009, "pref_name": "ABAMETAPIR", "inchikey": "PTRATZCAGVBFIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3", "smiles": "Cc1ccc(-c2ccc(C)cn2)nc1"}, {"compound_id": 3234508, "pref_name": "2,2',3,4,4',5,5'-HEPTACHLOROBIPHENYL (PCB 180)", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H", "smiles": "Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3204986, "pref_name": "1-METHYLPIPERIDINE-2-ETHANOL", "inchikey": "OVMRRCXDBKEQIU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NO/c1-9-6-3-2-4-8(9)5-7-10/h8,10H,2-7H2,1H3", "smiles": "OCCC1N(C)CCCC1"}, {"compound_id": 3454637, "pref_name": "4-(4-BROMOPHENYL)-1,2-DIMETHYL-5-THIOXO-1,2,4-TRIAZOLIDIN-3-ONE", "inchikey": "KMXVVYBZPIHOLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10BrN3OS/c1-12-9(15)14(10(16)13(12)2)8-5-3-7(11)4-6-8/h3-6H,1-2H3", "smiles": "CN1N(C)C(=S)N(C1=O)c2ccc(Br)cc2"}, {"compound_id": 3245545, "pref_name": "2,3-BIS(2-HYDROXY-1-OXOPROPOXY)PROPYL PALMITATE", "inchikey": "VBXKJDLCCOSZKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H46O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)31-18-22(33-25(30)21(3)27)19-32-24(29)20(2)26/h20-22,26-27H,4-19H2,1-3H3", "smiles": "O=C(OCC(OC(=O)C(O)C)COC(=O)C(O)C)CCCCCCCCCCCCCCC"}, {"compound_id": 3453211, "pref_name": "5-((2'-CARBOXYBIPHENYL-4-YL)METHYL)-3-ISOPROPYL-1-PROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "FBPHXLSMDYRNLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N2O4/c1-4-13-26-20(21(24(29)30)22(25-26)15(2)3)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23(27)28/h5-12,15H,4,13-14H2,1-3H3,(H,27,28)(H,29,30)", "smiles": "CCCn1nc(C(C)C)c(C(=O)O)c1Cc2ccc(cc2)c3ccccc3C(=O)O"}, {"compound_id": 3427355, "pref_name": "1-METHYL-5-NITRO-1H-INDOLE-2,3-DIONE ", "inchikey": "JPTDPTOWOMFBRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O4/c1-10-7-3-2-5(11(14)15)4-6(7)8(12)9(10)13/h2-4H,1H3", "smiles": "CN1C(=O)C(=O)c2cc(ccc12)[N+](=O)[O-]"}, {"compound_id": 3453776, "pref_name": "3-(ISOBUTYLTHIO)ISOQUINOLIN-1-YL METHANESULFONATE", "inchikey": "FQISLDKPWKUQFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO3S2/c1-10(2)9-19-13-8-11-6-4-5-7-12(11)14(15-13)18-20(3,16)17/h4-8,10H,9H2,1-3H3", "smiles": "CC(C)CSc1cc2ccccc2c(OS(=O)(=O)C)n1"}, {"compound_id": 3456932, "pref_name": "5-((2-(((1-(2,4-DICHLOROPHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)(METHOXY)METHYL)-3-METHYLISOXAZOLE", "inchikey": "UZKHASGTFIAKOX-OEIKEGJISA-N", "inchi": "InChI=1S/C21H19Cl2N3O2/c1-13-10-20(28-26-13)21(27-3)18-7-5-4-6-15(18)12-24-25-14(2)17-9-8-16(22)11-19(17)23/h4-12,21H,1-3H3/b24-12+,25-14+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3ccc(Cl)cc3Cl"}, {"compound_id": 3253692, "pref_name": "SESQUIMUSTARD: 1,2-BIS(2-CHLOROETHYLTHIO)ETHANE", "inchikey": "AMGNHZVUZWILSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl2S2/c7-1-3-9-5-6-10-4-2-8/h1-6H2", "smiles": "ClCCSCCSCCCl"}, {"compound_id": 3201410, "pref_name": "HEX-1-YN-3-OL", "inchikey": "LTFTWJYRQNTCHI-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3/t6-/m0/s1", "smiles": "CCCC(O)C#C"}, {"compound_id": 3198256, "pref_name": "OCTAFLUOROCYCLOBUTANE", "inchikey": "BCCOBQSFUDVTJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10", "smiles": "FC1(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 2321277, "pref_name": "BENTAMAPIMOD", "inchikey": "XCPPIJCBCWUBNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2", "smiles": "N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1"}, {"compound_id": 3219668, "pref_name": "2-CHLORO-4-(1H-PYRAZOL-3-YL)BENZONITRILE", "inchikey": "BCINLNFBTLIGBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClN3/c11-9-5-7(1-2-8(9)6-12)10-3-4-13-14-10/h1-5H,(H,13,14)", "smiles": "Clc1cc(ccc1C#N)-c1ccn[nH]1"}, {"compound_id": 3455945, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-4-METHYLQUINAZOLINE", "inchikey": "INABPRTYBURVHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4/c1-9-8-10(2)18(17-9)14-15-11(3)12-6-4-5-7-13(12)16-14/h4-8H,1-3H3", "smiles": "Cc1cc(C)n(n1)c2nc(C)c3ccccc3n2"}, {"compound_id": 3444575, "pref_name": "MONOFLUORO-METHYL-ORNITHINE", "inchikey": "PYSFCFGTQFSVRE-ZCFIWIBFSA-N", "inchi": "InChI=1S/C6H13FN2O2/c7-4-6(9,5(10)11)2-1-3-8/h1-4,8-9H2,(H,10,11)/t6-/m1/s1", "smiles": "NCCC[C@@](N)(CF)C(=O)O"}, {"compound_id": 2123117, "pref_name": "AZATHIOPRINE SODIUM", "inchikey": "WISNYKIQFMKSDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N7O2S.Na/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8;/h2-4H,1H3;/q-1;+1", "smiles": "Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12.[Na+]"}, {"compound_id": 3253451, "pref_name": "3-PYRIDINECARBONITRILE, 5-[[2-CHLORO-4-(PHENYLAZO)PHENYL]AZO]-2,6-BIS[(3-METHOXYPROPYL)AMINO]-4-METHYL-", "inchikey": "XBRHSBAEGUSQAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31ClN8O2/c1-19-22(18-29)26(30-13-7-15-37-2)32-27(31-14-8-16-38-3)25(19)36-35-24-12-11-21(17-23(24)28)34-33-20-9-5-4-6-10-20/h4-6,9-12,17H,7-8,13-16H2,1-3H3,(H2,30,31,32)/b34-33+,36-35+", "smiles": "COCCCNc1nc(NCCCOC)c(N=Nc2ccc(cc2Cl)N=Nc2ccccc2)c(C)c1C#N"}, {"compound_id": 2124651, "pref_name": "METHYLTESTOSTERONE", "inchikey": "GCKMFJBGXUYNAG-HLXURNFRSA-N", "inchi": "InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O"}, {"compound_id": 3434383, "pref_name": "(3S,8AS)-3-(HYDROXYMETHYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE", "inchikey": "AHTDIKDEEMDJGD-WDSKDSINSA-N", "inchi": "InChI=1S/C8H12N2O3/c11-4-5-8(13)10-3-1-2-6(10)7(12)9-5/h5-6,11H,1-4H2,(H,9,12)/t5-,6-/m0/s1", "smiles": "OC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O"}, {"compound_id": 3222141, "pref_name": "2,4-DINITROSORESORCINOL", "inchikey": "IBZJGOGLCABLDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O4/c9-4-2-1-3(7-11)6(10)5(4)8-12/h1-2,9-10H", "smiles": "Oc1c(N=O)c(O)c(cc1)N=O"}, {"compound_id": 3454598, "pref_name": "4-CHLORO-N-(3-(FURAN-2-YL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "NWAUCQQKENMCJF-FYWRMAATSA-N", "inchi": "InChI=1S/C13H10ClN3OS/c1-17-12(11-3-2-8-18-11)16-13(19-17)15-10-6-4-9(14)5-7-10/h2-8H,1H3/b15-13+", "smiles": "CN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3occc3"}, {"compound_id": 3432677, "pref_name": "5-TERT-BUTYL-3-(6-CHLORO-2-(PROP-2-YNYLTHIO)BENZO[D]THIAZOL-5-YL)-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "RASWNBYQBOTPTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O2S2/c1-5-6-23-14-18-10-8-11(9(17)7-12(10)24-14)20-15(21)22-13(19-20)16(2,3)4/h1,7-8H,6H2,2-4H3", "smiles": "CC(C)(C)C1=NN(C(=O)O1)c2cc3nc(SCC#C)sc3cc2Cl"}, {"compound_id": 3251461, "pref_name": "4-TERT-BUTYLPHENYL SALICYLATE", "inchikey": "DBOSBRHMHBENLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O3/c1-17(2,3)12-8-10-13(11-9-12)20-16(19)14-6-4-5-7-15(14)18/h4-11,18H,1-3H3", "smiles": "CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1"}, {"compound_id": 3440183, "pref_name": "DIFLUBENZURON-S-METHOMYL", "inchikey": "FVIMZQYRESEMGR-BHGWPJFGSA-N", "inchi": "InChI=1S/C19H17ClF2N4O4S2/c1-11(31-3)24-30-19(29)25(2)32-26(13-9-7-12(20)8-10-13)18(28)23-17(27)16-14(21)5-4-6-15(16)22/h4-10H,1-3H3,(H,23,27,28)/b24-11+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(Cl)cc2)\\C"}, {"compound_id": 2319545, "pref_name": "ERGOLOID", "inchikey": "ZQLJWTRXKINMIN-BEJKIDSHSA-N", "inchi": "InChI=1S/C35H41N5O5.2C32H43N5O5.C31H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t23-,25-,27-,28+,29+,34-,35+;20-,22-,24-,25+,26+,31-,32+;18?,20-,22-,24-,25+,27+,31-,32+;19-,21-,23-,24+,26+,30-,31+/m1111/s1", "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12"}, {"compound_id": 3454424, "pref_name": "2-CYANO-3,3-DIMETHYL-N-(1-(4-(TRIFLUOROMETHYL)PHENYL)ETHYL)BUTANAMIDE", "inchikey": "VTBWAKNQUFGUGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F3N2O/c1-10(21-14(22)13(9-20)15(2,3)4)11-5-7-12(8-6-11)16(17,18)19/h5-8,10,13H,1-4H3,(H,21,22)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(cc1)C(F)(F)F"}, {"compound_id": 3440113, "pref_name": "3-(3,4-DICHLOROPHENYL)-2-(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-HYDROQUINAZOLIN-4-ONE", "inchikey": "KBUBZHSRUISIBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H22Cl4N4O2/c37-27-10-4-1-7-23(27)33-41-31-12-6-3-9-25(31)35(45)43(33)18-17-21-13-16-32-26(19-21)36(46)44(22-14-15-29(39)30(40)20-22)34(42-32)24-8-2-5-11-28(24)38/h1-16,19-20H,17-18H2", "smiles": "Clc1ccc(cc1Cl)N2C(=O)c3cc(CCN4C(=O)c5ccccc5N=C4c6ccccc6Cl)ccc3N=C2c7ccccc7Cl"}, {"compound_id": 3209043, "pref_name": "N-(TERT-BUTOXYCARBONYL)-S-(P-METHOXYBENZYL)-L-CYSTEINE", "inchikey": "VRTXRNJMNFVTOM-ZDUSSCGKSA-N", "inchi": "InChI=1/C16H23NO5S/c1-16(2,3)22-15(20)17-13(14(18)19)10-23-9-11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)", "smiles": "COc1ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1"}, {"compound_id": 3434439, "pref_name": "CARABRYL ALPHA-NAPHTHYLACETATE", "inchikey": "ZONYRESIFZJCPA-JDFKTLLWSA-N", "inchi": "InChI=1S/C27H30O4/c1-16(30-25(28)13-19-9-6-8-18-7-4-5-10-20(18)19)11-12-22-23-14-21-17(2)26(29)31-24(21)15-27(22,23)3/h4-10,16,21-24H,2,11-15H2,1,3H3/t16?,21-,22?,23+,24-,27-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)Cc4cccc5ccccc45"}, {"compound_id": 3202635, "pref_name": "BENZOIC ACID, 4-BROMO-, ETHYL ESTER", "inchikey": "XZIAFENWXIQIKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(Br)cc1"}, {"compound_id": 3452415, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A ,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXYLIC ACID ADAMANTAN-1-YLAMIDE", "inchikey": "FMINZTNMQYSSFY-QOFLHBTFSA-N", "inchi": "InChI=1S/C29H42N2O2/c1-27-8-6-23-21(16-30-25-12-20(32)5-7-28(23,25)2)22(27)3-4-24(27)26(33)31-29-13-17-9-18(14-29)11-19(10-17)15-29/h12,17-19,21-24,30H,3-11,13-16H2,1-2H3,(H,31,33)/t17?,18?,19?,21-,22-,23-,24+,27-,28+,29?/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)NC56CC7CC(CC(C7)C5)C6"}, {"compound_id": 3258219, "pref_name": "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-HEXADECAFLUORO-9-(VINYLOXY)NONANE", "inchikey": "PLZIKMVNRWVJKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6F16O/c1-2-28-3-5(14,15)7(18,19)9(22,23)11(26,27)10(24,25)8(20,21)6(16,17)4(12)13/h2,4H,1,3H2", "smiles": "C(OC=C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3207824, "pref_name": "1-ADAMANTANOL", "inchikey": "VLLNJDMHDJRNFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2/t7-,8+,9-,10-", "smiles": "OC12CC3CC(CC(C3)C1)C2"}, {"compound_id": 2128481, "pref_name": "TIROFIBAN", "inchikey": "COKMIXFXJJXBQG-NRFANRHFSA-N", "inchi": "InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1", "smiles": "CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O"}, {"compound_id": 3453574, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-1-METHYL-3-PHENYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UMNZYKIEGRLFNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3O/c1-22(2,3)17-12-10-15(11-13-17)14-24-21(27)20-18(23)19(25-26(20)4)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3,(H,24,27)", "smiles": "Cn1nc(c(Cl)c1C(=O)NCc2ccc(cc2)C(C)(C)C)c3ccccc3"}, {"compound_id": 3247064, "pref_name": "3-(2,2-DICHLOROVINYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLIC ACID", "inchikey": "LLMLSUSAKZVFOA-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6+/m0/s1", "smiles": "CC1(C)C(C=C(Cl)Cl)C1C(=O)O"}, {"compound_id": 3232430, "pref_name": "5,6-DIHYDRODIHYDROXYCARBARYL", "inchikey": "VZXYUKHHAOELFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNO/c1-11-14(16)4-3-5-15(11)17-10-12-6-8-13(18-2)9-7-12/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)C=Nc2cccc(Cl)c2C"}, {"compound_id": 3231544, "pref_name": "2-CHLORO-5-METHYLPHENOL", "inchikey": "SMFHPCZZAAMJJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3", "smiles": "Cc1cc(O)c(Cl)cc1"}, {"compound_id": 3222181, "pref_name": "1H-INDOLE-1-PROPANENITRILE, 3-FORMYL-2-PHENYL-", "inchikey": "SUPYBCMCZGDUBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O/c19-11-6-12-20-17-10-5-4-9-15(17)16(13-21)18(20)14-7-2-1-3-8-14/h1-5,7-10,13H,6,12H2", "smiles": "O=Cc1c(n(CCC#N)c2c1cccc2)c1ccccc1"}, {"compound_id": 3261136, "pref_name": "PERFLUORODODECANESULFONIC ACID (PFDOS)", "inchikey": "CFCRODHVHXGTPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HF25O3S/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)41(38,39)40/h(H,38,39,40)", "smiles": "O=[S](=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3231752, "pref_name": "2-(((4-(((4,6-DIMETHYL-2-PYRIMIDINYL)AMINO)SULPHONYL)PHENYL)AMINO)CARBONYL)BENZOIC ACID", "inchikey": "ASNQBPSYZGXIDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4O5S/c1-12-11-13(2)22-20(21-12)24-30(28,29)15-9-7-14(8-10-15)23-18(25)16-5-3-4-6-17(16)19(26)27/h3-11H,1-2H3,(H,23,25)(H,26,27)(H,21,22,24)", "smiles": "Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3c(cccc3)C(=O)O)cc2)n1"}, {"compound_id": 3221831, "pref_name": "DECYL ISOUNDECYL PHTHALATE", "inchikey": "IKSMHHLEDXGDIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H48O4/c1-4-5-6-7-8-10-13-18-23-32-28(30)26-21-16-17-22-27(26)29(31)33-24-19-14-11-9-12-15-20-25(2)3/h16-17,21-22,25H,4-15,18-20,23-24H2,1-3H3", "smiles": "CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC(C)C"}, {"compound_id": 3426957, "pref_name": "4-METHYL-5-PHENYL-1-PROPYL-1H-PYRAZOLE-3-CARBOXYLIC ACID PIPERIDIN-1-YLAMIDE ", "inchikey": "CCAVJKKSPCZNBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N4O/c1-3-12-23-18(16-10-6-4-7-11-16)15(2)17(20-23)19(24)21-22-13-8-5-9-14-22/h4,6-7,10-11H,3,5,8-9,12-14H2,1-2H3,(H,21,24)", "smiles": "CCCn1nc(C(=O)NN2CCCCC2)c(C)c1c3ccccc3"}, {"compound_id": 3256397, "pref_name": "4-(P-HYDROXYPHENYL)BUTAN-2-OL", "inchikey": "SFUCGABQOMYVJW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3", "smiles": "OC1=CC=C(C=C1)CCC(O)C"}, {"compound_id": 3242760, "pref_name": "D-PHENYLGLYCINAMIDE", "inchikey": "KIYRSYYOVDHSPG-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H10N2O/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H2,10,11)/t7-/m1/s1", "smiles": "N[C@@H](C(N)=O)C1=CC=CC=C1"}, {"compound_id": 3237411, "pref_name": "ALLYL ISOBUTYRATE", "inchikey": "QNBDJTKBKITRJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-4-5-9-7(8)6(2)3/h4,6H,1,5H2,2-3H3", "smiles": "CC(C)C(=O)OCC=C"}, {"compound_id": 3248906, "pref_name": "2,3-DICHLORO-5-(TRICHLOROMETHYL)PYRIDINE", "inchikey": "XVBWGQSXLITICX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl5N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H", "smiles": "Clc1cc(cnc1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3245056, "pref_name": "MYRISTYL 3-MERCAPTOPROPIONATE", "inchikey": "ZFPOOXOHYITZFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-17(18)14-16-20/h20H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CCS"}, {"compound_id": 3251362, "pref_name": "2-(2-FURFURYLIDENE)CYCLOHEXAN-1-ONE", "inchikey": "XLILSZDCLCSYMR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O2/c12-11-6-2-1-4-9(11)8-10-5-3-7-13-10/h3,5,7-8H,1-2,4,6H2", "smiles": "O=C1C(=CC=2OC=CC2)CCCC1"}, {"compound_id": 3213763, "pref_name": "SODIUM LAURYL GLYCERYL ETHER SULFONATE", "inchikey": "SKLBVENTCWBDHA-HNNXBMFYSA-M", "inchi": "InChI=1S/C15H32O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15(16)14-20-22(17,18)21/h15-16H,2-14H2,1H3,(H,17,18,21)/p-1/t15-/m0/s1", "smiles": "[Na+].CCCCCCCCCCCCOC[C@H](O)CO[S]([O-])(=O)=S"}, {"compound_id": 3214703, "pref_name": "N-(3-DIMETHYLAMINOPROPYL)METHACRYLAMIDE", "inchikey": "GDFCSMCGLZFNFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12)", "smiles": "CN(C)CCCNC(=O)C(C)=C"}, {"compound_id": 3225725, "pref_name": "7,7'-(CARBONYLDIIMINO)BIS[4-HYDROXY-2-NAPHTHALENESULFONIC ACID]", "inchikey": "PCGISRHGYLRXSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O9S2/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)", "smiles": "Oc1c2ccc(NC(=O)Nc3cc4cc(cc(O)c4cc3)S(=O)(=O)O)cc2cc(c1)S(=O)(=O)O"}, {"compound_id": 3440883, "pref_name": "METHYL 3-CHLORO-2-(8-CHLORO-5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDO)BENZOATE", "inchikey": "LXKVRAOBSTVVOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2N5O4S/c1-7-11(17)13-19-15(20-22(13)8(2)18-7)27(24,25)21-12-9(14(23)26-3)5-4-6-10(12)16/h4-6,21H,1-3H3", "smiles": "COC(=O)c1cccc(Cl)c1NS(=O)(=O)c2nc3c(Cl)c(C)nc(C)n3n2"}, {"compound_id": 3222149, "pref_name": "N,N-DIMETHYL-4-(4-PHENOXYQUINAZOLIN-2-YL)ANILINE", "inchikey": "FUZVMZFXKNHVJY-UHFFFAOYSA-N", "inchi": "InChI=1/C22H19N3O/c1-25(2)17-14-12-16(13-15-17)21-23-20-11-7-6-10-19(20)22(24-21)26-18-8-4-3-5-9-18/h3-15H,1-2H3", "smiles": "N=1C(=NC=2C=CC=CC2C1OC=3C=CC=CC3)C=4C=CC(=CC4)N(C)C"}, {"compound_id": 3200411, "pref_name": "1-AMINO-4-((2-METHOXYPHENYL)AMINO)ANTHRAQUINONE", "inchikey": "KCHSQBUPMQJKRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O3/c1-26-17-9-5-4-8-15(17)23-16-11-10-14(22)18-19(16)21(25)13-7-3-2-6-12(13)20(18)24/h2-11,23H,22H2,1H3", "smiles": "COc1ccccc1Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)cc1"}, {"compound_id": 3203715, "pref_name": "DIHYDROIMPRANINE", "inchikey": "WMVFFRXSRDHDPV-LEIMWKHHSA-N", "smiles": "C[C@H]1CC[C@H]([C@@H](C)[C@@H]2C=C[C@H]3[C@@H]4C[C@H]([C@H]5C[C@H](CC[C@]5(C)[C@H]4C[C@@]3(C)C2)O)O)N(C)C1"}, {"compound_id": 3428708, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-9-METHOXY-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "ZVVZBPFEEYGYKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O3/c1-22(2)9-10-23-20(24)17-6-4-5-13-11-14-12-15(26-3)7-8-16(14)19(18(13)17)21(23)25/h4-8,11-12H,9-10H2,1-3H3", "smiles": "COc1ccc2c3C(=O)N(CCN(C)C)C(=O)c4cccc(cc2c1)c34"}, {"compound_id": 3193194, "pref_name": "3,5-DIETHYL-4-HYDROXYBENZALDEHYDE", "inchikey": "MLNOWFFHYALTKS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-3-9-5-8(7-12)6-10(4-2)11(9)13/h5-7,13H,3-4H2,1-2H3", "smiles": "O=CC=1C=C(C(O)=C(C1)CC)CC"}, {"compound_id": 3236300, "pref_name": "N-PHENYL-N'-(4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL)BENZENE-1,4-DIAMINE", "inchikey": "FANJOUDFTDBLDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N2/c1-25(2,3)19-26(4,5)20-11-13-22(14-12-20)28-24-17-15-23(16-18-24)27-21-9-7-6-8-10-21/h6-18,27-28H,19H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1"}, {"compound_id": 3199132, "pref_name": "24-METHYLCHOLESTA-5,22(E)-DIEN-3\u0392-OL", "inchikey": "OILXMJHPFNGGTO-OAFVHITRSA-N", "inchi": "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1", "smiles": "CC(C)C(C)C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3256785, "pref_name": "(3Z)-1,10,11,12,13,13-HEXACHLOROTRICYCLO[8.2.1.02,9]TRIDECA-3,11-DIENE", "inchikey": "BPSZNUALJQAYNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12Cl6/c14-9-10(15)12(17)8-6-4-2-1-3-5-7(8)11(9,16)13(12,18)19/h3,5,7-8H,1-2,4,6H2/b5-3-", "smiles": "C1CCC2C(/C=C\\C1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl"}, {"compound_id": 3209206, "pref_name": "2-CYANOACETAMIDE", "inchikey": "DGJMPUGMZIKDRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)", "smiles": "NC(=O)CC#N"}, {"compound_id": 3225518, "pref_name": "METHOQUIN-BUTYL", "inchikey": "HBVUDJVVVFGZMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO2/c1-3-4-9-18-15(17)14-11(2)10-16-13-8-6-5-7-12(13)14/h5-8,10H,3-4,9H2,1-2H3", "smiles": "CCCCOC(=O)c1c(C)cnc2ccccc12"}, {"compound_id": 3446078, "pref_name": "1-CYCLOPROPYL-6-FLUORO-3-[5-(2-NAPHTHYLOXYMETHYL)-1,3,4-OXADIAZOL-2-YL]-7-PIPERAZINO-1,4-DIHYDRO-4-QUINOLINONE", "inchikey": "XIMCCVIFHAJKLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26FN5O3/c30-24-14-22-25(15-26(24)34-11-9-31-10-12-34)35(20-6-7-20)16-23(28(22)36)29-33-32-27(38-29)17-37-21-8-5-18-3-1-2-4-19(18)13-21/h1-5,8,13-16,20,31H,6-7,9-12,17H2", "smiles": "Fc1cc2C(=O)C(=CN(C3CC3)c2cc1N4CCNCC4)c5oc(COc6ccc7ccccc7c6)nn5"}, {"compound_id": 3460371, "pref_name": "2-METHOXY-5-(6-(3,4,5-TRIMETHOXYPHENYL)HEXA-1,3,5-TRIENYL)PHENOL", "inchikey": "QYNUEGJOUPCWKD-YHDXSUECSA-N", "inchi": "InChI=1S/C22H24O5/c1-24-19-12-11-16(13-18(19)23)9-7-5-6-8-10-17-14-20(25-2)22(27-4)21(15-17)26-3/h5-15,23H,1-4H3/b6-5+,9-7-,10-8+", "smiles": "COc1ccc(\\C=C/C=C/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3255753, "pref_name": "6-HYDROXYMETHYLETORICOXIB", "inchikey": "SCVWZQQMIZJGJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O3S/c1-25(23,24)16-6-3-12(4-7-16)17-8-14(19)10-21-18(17)13-2-5-15(11-22)20-9-13/h2-10,22H,11H2,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c1cc(cnc1c1ccc(CO)nc1)Cl"}, {"compound_id": 3449653, "pref_name": "OBACUNONE-7-OXIME", "inchikey": "LAJOODYAMYZCHO-GUKSJENZSA-N", "inchi": "InChI=1S/C26H31NO7/c1-22(2)16-12-17(27-30)25(5)15(23(16,3)9-7-18(28)33-22)6-10-24(4)19(14-8-11-31-13-14)32-21(29)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,30H,6,10,12H2,1-5H3/b27-17+/t15-,16+,19-,20-,23-,24+,25+,26-/m1/s1", "smiles": "CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1C\\C(=N/O)\\[C@]3(C)[C@@H]2CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]345)c6cocc6"}, {"compound_id": 3210538, "pref_name": "GERMANICOL", "inchikey": "QMUXVPRGNJLGRT-PNTWTTAKSA-N", "smiles": "CC1(CC[C@@]2(CC[C@@]3([C@@H](C2=C1)CC[C@@H]4[C@]5(CC[C@@H](C(C)([C@@H]5CC[C@@]34C)C)O)C)C)C)C"}, {"compound_id": 3437639, "pref_name": "1-(2-OXOPYRROLIDIN-1-YL)-3-(4-PHENYLPIPERAZIN-1-YL)PROPAN-2-YL BENZYLCARBAMATE", "inchikey": "QZPVIQJHAKIIGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N4O3/c30-24-12-7-13-29(24)20-23(32-25(31)26-18-21-8-3-1-4-9-21)19-27-14-16-28(17-15-27)22-10-5-2-6-11-22/h1-6,8-11,23H,7,12-20H2,(H,26,31)", "smiles": "O=C(NCc1ccccc1)OC(CN2CCN(CC2)c3ccccc3)CN4CCCC4=O"}, {"compound_id": 3453113, "pref_name": "2-BROMO-5-METHOXY-N'-[(1Z)-PYRIDIN-3-YLMETHYLENE]BENZOHYDRAZIDE", "inchikey": "XTDGPGNYVPZXSB-MFOYZWKCSA-N", "inchi": "InChI=1S/C14H12BrN3O2/c1-20-11-4-5-13(15)12(7-11)14(19)18-17-9-10-3-2-6-16-8-10/h2-9H,1H3,(H,18,19)/b17-9-", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C/c2cccnc2"}, {"compound_id": 3204356, "pref_name": "5-HEXYNOIC ACID", "inchikey": "VPFMEXRVUOPYRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)", "smiles": "[O-]C(=O)CCCC#C"}, {"compound_id": 3459420, "pref_name": "(5Z)-5-(2-OXOINDOLIN-3-YLIDENE)-2-(4-PHENYLTHIAZOL-2-YLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "DHDXNHZWVZVDJK-YVLHZVERSA-N", "inchi": "InChI=1S/C21H14N4O2S2/c26-18-14(13-8-4-5-9-15(13)22-18)10-17-19(27)24-21(29-17)25-20-23-16(11-28-20)12-6-2-1-3-7-12/h1-11,14H,(H,22,26)(H,23,24,25,27)/b17-10-", "smiles": "O=C1Nc2ccccc2C1\\C=C\\3/S\\C(=N\\c4nc(cs4)c5ccccc5)\\NC3=O"}, {"compound_id": 3256381, "pref_name": "2,4-D, DIMETHYLOLEYLAMINE SALT", "inchikey": "KGXUYVOKSRCTEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O2/c1-5(11)12-8-3-2-6(9)4-7(8)10/h2-4H,1H3", "smiles": "CCCCCCCCC=C/CCCCCCCCN(C)C.CC(=O)Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3206495, "pref_name": "2-HEXYLCYCLOPENT-2-ENYL ACETATE", "inchikey": "KGARLMJLKLKQMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-3-4-5-6-8-12-9-7-10-13(12)15-11(2)14/h9,13H,3-8,10H2,1-2H3", "smiles": "O=C(OC1C(=CCC1)CCCCCC)C"}, {"compound_id": 3200233, "pref_name": "1-[(1-ETHYL-2-PYRROLIDINYL)METHYL]-5-(P-TOLYL)BIGUANIDE", "inchikey": "OWAANMSIPJPLRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N6/c1-3-22-10-4-5-14(22)11-19-15(17)21-16(18)20-13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3,(H5,17,18,19,20,21)", "smiles": "CCN1CCCC1CN=C(N)N=C(N)Nc2ccc(C)cc2"}, {"compound_id": 3220483, "pref_name": "AMMONIUM SODIUM 5-METHOXY-4-[[2-[[2-METHOXY-5-METHYL-4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-1,3-DIOXOBUTYL]AMINO]-2-METHYLBENZENESULPHONATE", "inchikey": "LEKJZKMNUQOOBO-UHFFFAOYSA-M", "inchi": "InChI=1/C22H27N3O13S3.H3N.Na/c1-12-9-16(18(37-5)10-19(12)39(28,29)7-6-38-41(33,34)35)24-25-21(14(3)26)22(27)23-15-8-13(2)20(40(30,31)32)11-17(15)36-4;;/h8-11,21H,6-7H2,1-5H3,(H,23,27)(H,30,31,32)(H,33,34,35);1H3;/q;;+1/p-1", "smiles": "[Na+].O=C(NC=1C=C(C(=CC1OC)S(=O)(=O)[O-])C)C(N=NC=2C=C(C(=CC2OC)S(=O)(=O)CCOS(=O)(=O)[O-])C)C(=O)C.[NH4+]"}, {"compound_id": 3216559, "pref_name": "1-OCTADECANAMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-, INNER SALT", "inchikey": "HVYJSOSGTDINLW-UHFFFAOYSA-O", "inchi": "InChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22(24)25/h4-21H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)CC([O-])=O"}, {"compound_id": 3459423, "pref_name": "4-PHENETHYL-N-(4-(TRIFLUOROMETHOXY)PHENYL)-1,4-DIAZEPANE-1-CARBOXAMIDE", "inchikey": "YBERAEMRXSFROV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24F3N3O2/c22-21(23,24)29-19-9-7-18(8-10-19)25-20(28)27-13-4-12-26(15-16-27)14-11-17-5-2-1-3-6-17/h1-3,5-10H,4,11-16H2,(H,25,28)", "smiles": "FC(F)(F)Oc1ccc(NC(=O)N2CCCN(CCc3ccccc3)CC2)cc1"}, {"compound_id": 2324341, "pref_name": "FAMOTIDINE", "inchikey": "XUFQPHANEAPEMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)", "smiles": "NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1"}, {"compound_id": 3223191, "pref_name": "CADRALAZINE", "inchikey": "QLTVVOATEHFXLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)", "smiles": "CCOC(=O)NNc1ccc(nn1)N(CC)CC(C)O"}, {"compound_id": 3209870, "pref_name": "BENZYL ANTHRANILATE", "inchikey": "ZHZPDMZPDWXVMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9H,10,15H2", "smiles": "Nc1c(cccc1)C(=O)OCc1ccccc1"}, {"compound_id": 3435926, "pref_name": "3-(2-AMINOPHENYL)-N-[(4-DIMETHLYPHENYL)METHYLENE]-5-(BENZYLTHIO)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "QNUWTTKZCOOWBI-KOEQRZSOSA-N", "inchi": "InChI=1S/C24H22N4OS/c1-29-22-14-12-20(13-15-22)17-25-28-23(16-19-8-4-2-5-9-19)26-27-24(28)30-18-21-10-6-3-7-11-21/h2-15,17H,16,18H2,1H3/b25-17+", "smiles": "COc1ccc(\\C=N\\n2c(Cc3ccccc3)nnc2SCc4ccccc4)cc1"}, {"compound_id": 3428720, "pref_name": "(E)-3-(2,4-DICHLORO-PHENYL)-1-(2,4-DIMETHOXY-PHENYL)-2-METHYL-PROPENONE ", "inchikey": "BUOFZASIAIOVHV-DHZHZOJOSA-N", "inchi": "InChI=1S/C18H16Cl2O3/c1-11(8-12-4-5-13(19)9-16(12)20)18(21)15-7-6-14(22-2)10-17(15)23-3/h4-10H,1-3H3/b11-8+", "smiles": "COc1ccc(C(=O)\\C(=C\\c2ccc(Cl)cc2Cl)\\C)c(OC)c1"}, {"compound_id": 3251240, "pref_name": "PENTACHLORO-7H-BENZIMIDAZO(2,1-A)BENZ(DE)ISOQUINOLIN-7-ONE", "inchikey": "UUGQSBNOQIHGAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H5Cl5N2O/c19-7-5-6-10-11(13(7)20)14(21)16(23)15(22)12(10)17-24-8-3-1-2-4-9(8)25(17)18(6)26/h1-5H", "smiles": "Clc1c(Cl)c2c3c(c1)c(=O)n1c4ccccc4nc1c3c(Cl)c(Cl)c2Cl"}, {"compound_id": 3197868, "pref_name": "CALCIUM DIASCORBATE", "inchikey": "BLORRZQTHNGFTI-UHFFFAOYSA-L", "inchi": "InChI=1/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2", "smiles": "OCC(O)C1OC(=O)C(=C1O[Ca]OC2=C(O)C(=O)OC2C(O)CO)O"}, {"compound_id": 3435330, "pref_name": "(3-FLUOROPHENYL)(3-NITROBENZYLIDENE)AMINE", "inchikey": "WCTUIBGVHFHCJP-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H9FN2O2/c14-11-4-2-5-12(8-11)15-9-10-3-1-6-13(7-10)16(17)18/h1-9H/b15-9+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\c2cccc(F)c2)c1"}, {"compound_id": 3431777, "pref_name": "2-CARBOXYBENZENEACETIC ACID", "inchikey": "ZHQLTKAVLJKSKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)", "smiles": "OC(=O)Cc1ccccc1C(=O)O"}, {"compound_id": 3259309, "pref_name": "5-[[5-CHLORO-6-METHYL-2-(METHYLSULPHONYL)-4-PYRIMIDINYL]AMINO]-4-HYDROXY-3-[(2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, POTASSIUM SODIUM SALT", "inchikey": "FEZZSMBCKRLWIA-BYYHNAKLSA-N", "inchi": "InChI=1S/C22H18ClN5O12S4/c1-10-18(23)21(26-22(24-10)41(2,30)31)25-14-9-12(42(32,33)34)7-11-8-16(44(38,39)40)19(20(29)17(11)14)28-27-13-5-3-4-6-15(13)43(35,36)37/h3-9,19H,1-2H3,(H,24,25,26)(H,32,33,34)(H,35,36,37)(H,38,39,40)/b28-27+", "smiles": "[Na+].[K+].[K+].Cc1nc(nc(Nc2cc(cc3C=C(C(=N/Nc4ccccc4[S]([O-])(=O)=O)C(=O)c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c1Cl)[S](C)(=O)=O"}, {"compound_id": 3430162, "pref_name": "2-(2-(4-CHLOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-(TRIFLUOROMETHOXY)PHENYL)ACETAMIDE", "inchikey": "GTMRSFSZNNZDHS-XIEYBQDHSA-N", "inchi": "InChI=1S/C19H15ClF3N3O2S/c1-26-15(11-29-18(26)25-14-4-2-12(20)3-5-14)10-17(27)24-13-6-8-16(9-7-13)28-19(21,22)23/h2-9,11H,10H2,1H3,(H,24,27)/b25-18+", "smiles": "CN1C(=CS/C/1=N/c2ccc(Cl)cc2)CC(=O)Nc3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3243996, "pref_name": "METHYL PHENOTHIAZIN-2-YL KETONE", "inchikey": "JWGBOHJGWOPYCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3", "smiles": "CC(=O)c1ccc2Sc3c(Nc2c1)cccc3"}, {"compound_id": 2127096, "pref_name": "KETAMINE", "inchikey": "YQEZLKZALYSWHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3", "smiles": "CNC1(c2ccccc2Cl)CCCCC1=O"}, {"compound_id": 3196840, "pref_name": "(8,9-Z)-ISOMER OF AVERMECTIN B1A", "inchikey": "RRZXIRBKKLTSOM-QKSITBEFSA-N", "inchi": "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/t25-,26+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1", "smiles": "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(C)=CC[C@@H]6C[C@H](OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@H]3C)[C@@]45O)C[C@@]7(O6)C=C[C@H](C)[C@H](O7)[C@@H](C)CC"}, {"compound_id": 3430054, "pref_name": "2-SULFONAMIDO-5-(4'-METHOXYPHENYL)-6-PHENYLIMIDAZO[2,1-B]-1,3,4-THIADIAZOLE ", "inchikey": "BCMJUVLSEBENTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O3S2/c1-24-13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)19-16-21(15)20-17(25-16)26(18,22)23/h2-10H,1H3,(H2,18,22,23)", "smiles": "COc1ccc(cc1)c2c(nc3sc(nn23)S(=O)(=O)N)c4ccccc4"}, {"compound_id": 3194533, "pref_name": "6-CHLORO-2-CYCLOHEXYL-2,3-DIHYDRO-1,3-DIOXO-1H-ISOINDOLE-5-SULPHONAMIDE", "inchikey": "TXIGQWQDDHQHSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN2O4S/c15-11-6-9-10(7-12(11)22(16,20)21)14(19)17(13(9)18)8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,16,20,21)", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)C(=O)N(C1CCCCC1)C2=O"}, {"compound_id": 3253565, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(2,5-DIMETHOXYPHENYL)-3-HYDROXY-", "inchikey": "LAKNSQZHAUYJJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO4/c1-23-14-7-8-18(24-2)16(11-14)20-19(22)15-9-12-5-3-4-6-13(12)10-17(15)21/h3-11,21H,1-2H3,(H,20,22)", "smiles": "COc1ccc(OC)c(NC(=O)c2cc3ccccc3cc2O)c1"}, {"compound_id": 3204573, "pref_name": "4',4'''-AZOBIS[N-[5-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL][1,1'-BIPHENYL]-4-CARBOXAMIDE]", "inchikey": "WXNSNFJLYJBMBT-UHFFFAOYSA-N", "inchi": "InChI=1/C68H42N6O8/c75-61-51-17-9-21-55(59(51)63(77)49-15-7-19-53(57(49)61)69-65(79)43-11-3-1-4-12-43)71-67(81)45-27-23-39(24-28-45)41-31-35-47(36-32-41)73-74-48-37-33-42(34-38-48)40-25-29-46(30-26-40)68(82)72-56-22-10-18-52-60(56)64(78)50-16-8-20-54(58(50)62(52)76)70-66(80)44-13-5-2-6-14-44/h1-38H,(H,69,79)(H,70,80)(H,71,81)(H,72,82)", "smiles": "O=C(NC1=CC=CC=2C(=O)C=3C(=CC=CC3C(=O)C12)NC(=O)C4=CC=C(C=C4)C5=CC=C(N=NC6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)NC8=CC=CC=9C(=O)C=%10C(=CC=CC%10C(=O)C89)NC(=O)C=%11C=CC=CC%11)C=C5)C=%12C=CC=CC%12"}, {"compound_id": 3259331, "pref_name": "1-(6,6-DIMETHYL-2-METHYLENE-3-CYCLOHEXEN-1-YL)-1-BUTEN-2-ONE", "inchikey": "NTFPXECSILEYKG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8,12H,2,9H2,1,3-4H3", "smiles": "O=C(C=CC)C1C(=C)C=CCC1(C)C"}, {"compound_id": 3195915, "pref_name": "4-(4-NITROPHENYL)BUTYRIC ACID", "inchikey": "WQMLUHZFRFCQDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15/h4-7H,1-3H2,(H,12,13)", "smiles": "OC(=O)CCCc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3201811, "pref_name": "PREDNISOLONE 21-(DISODIUM PHOSPHATE)", "inchikey": "VJZLQIPZNBPASX-UHFFFAOYSA-L", "inchi": "InChI=1/C21H29O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/rC21H27Na2O8P/c1-19-7-5-13(24)9-12(19)3-4-14-15-6-8-21(27,20(15,2)10-16(25)18(14)19)17(26)11-29-32(28,30-22)31-23/h5,7,9,14-16,18,25,27H,3-4,6,8,10-11H2,1-2H3", "smiles": "CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COP(=O)(O[Na])O[Na]"}, {"compound_id": 3436236, "pref_name": "4-(3-HYDROXY-PHENOXYMETHYL)-6-BROMOCOUMARIN", "inchikey": "ZJMVDWHSIZXUNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrO4/c17-11-4-5-15-14(7-11)10(6-16(19)21-15)9-20-13-3-1-2-12(18)8-13/h1-8,18H,9H2", "smiles": "Oc1cccc(OCC2=CC(=O)Oc3ccc(Br)cc23)c1"}, {"compound_id": 3221189, "pref_name": "3-(4-METHOXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1-ONE", "inchikey": "YQNPVOBVGNGYHD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16O5/c1-21-12-5-2-10(3-6-12)4-7-13(18)16-14(19)8-11(17)9-15(16)20/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3", "smiles": "O=C(C=1C(O)=CC(O)=CC1O)CCC2=CC=C(OC)C=C2"}, {"compound_id": 3201512, "pref_name": "3-METHYLBUT-3-EN-1-YL HEXANOATE", "inchikey": "PFKCNOUVNPEGIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h2,4-9H2,1,3H3", "smiles": "CCCCCC(=O)OCCC(=C)C"}, {"compound_id": 3225974, "pref_name": "1-(P-FLUOROPHENYL)PIPERAZINE\u00c2\u00a0(PFPP)", "inchikey": "AVJKDKWRVSSJPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13FN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2", "smiles": "Fc1ccc(cc1)N1CCNCC1"}, {"compound_id": 3451482, "pref_name": "RAC-(5-(3-(4-FLUOROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "UGPUHYDZSPCOMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22FN5O/c31-24-13-11-22(12-14-24)29-26(20-35(34-29)25-9-5-2-6-10-25)28-19-27(21-7-3-1-4-8-21)33-36(28)30(37)23-15-17-32-18-16-23/h1-18,20,28H,19H2", "smiles": "Fc1ccc(cc1)c2nn(cc2C3CC(=NN3C(=O)c4ccncc4)c5ccccc5)c6ccccc6"}, {"compound_id": 3459393, "pref_name": "METHYL 11-(3-AMINOPROPYLAMINO)-2-CHLORO-5-METHYL-5HINDOLO[2,3-B]QUINOLINE-9-CARBOXYLATE", "inchikey": "QZRIEZNEQSNBLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23BrN4O2/c1-26-17-7-5-13(22)11-15(17)19(24-9-3-8-23)18-14-10-12(21(27)28-2)4-6-16(14)25-20(18)26/h4-7,10-11,14,16,24H,3,8-9,23H2,1-2H3", "smiles": "COC(=O)C1=CC2C(C=C1)N=C3N(C)c4ccc(Br)cc4C(=C23)NCCCN"}, {"compound_id": 3452513, "pref_name": "4-CHLORO-3-(2-(4-NITRO-1H-BENZO[D]IMIDAZOL-2-YLTHIO)ACETAMIDO)BENZOIC ACID", "inchikey": "DRQXYGFBNZSYPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN4O5S/c17-9-5-4-8(15(23)24)6-11(9)18-13(22)7-27-16-19-10-2-1-3-12(21(25)26)14(10)20-16/h1-6H,7H2,(H,18,22)(H,19,20)(H,23,24)", "smiles": "OC(=O)c1ccc(Cl)c(NC(=O)CSc2nc3c(cccc3[nH]2)[N+](=O)[O-])c1"}, {"compound_id": 3447800, "pref_name": "(12R)-12,15,16-TRIACETOXY-NEOCLEROD-3,13E-DIENE", "inchikey": "ZQFHWCWAPUVGOS-LKYLEVJKSA-N", "inchi": "InChI=1S/C26H40O6/c1-17-9-8-10-24-25(17,6)13-11-18(2)26(24,7)15-23(32-21(5)29)22(16-31-20(4)28)12-14-30-19(3)27/h9,12,18,23-24H,8,10-11,13-16H2,1-7H3/b22-12+/t18-,23-,24+,25+,26+/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)C[C@@H](OC(=O)C)\\C(=C\\COC(=O)C)\\COC(=O)C"}, {"compound_id": 2320937, "pref_name": "PHENETHICILLIN POTASSIUM", "inchikey": "ORMNNUPLFAPCFD-DVLYDCSHSA-M", "inchi": "InChI=1S/C17H20N2O5S.K/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19;/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23);/q;+1/p-1/t9?,11-,12+,15-;/m1./s1", "smiles": "CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[K+]"}, {"compound_id": 2122946, "pref_name": "AMIFAMPRIDINE", "inchikey": "OYTKINVCDFNREN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)", "smiles": "Nc1ccncc1N"}, {"compound_id": 2321801, "pref_name": "SF-1126", "inchikey": "SVNJBEMPMKWDCO-KCHLEUMXSA-N", "inchi": "InChI=1S/C39H48N8O14/c40-39(41)42-13-5-10-26(36(55)43-20-31(51)45-27(18-33(52)53)37(56)46-28(21-48)38(57)58)44-30(50)11-12-34(54)60-22-47(14-16-59-17-15-47)32-19-29(49)25-9-4-8-24(35(25)61-32)23-6-2-1-3-7-23/h1-4,6-9,19,26-28,48H,5,10-18,20-22H2,(H9-,40,41,42,43,44,45,46,50,51,52,53,55,56,57,58)/t26-,27-,28-/m0/s1", "smiles": "N=C(N)NCCC[C@H](NC(=O)CCC(=O)OC[N+]1(c2cc(=O)c3cccc(-c4ccccc4)c3o2)CCOCC1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)[O-]"}, {"compound_id": 3238507, "pref_name": "UNDECANOIC ANHYDRIDE", "inchikey": "DGJTZXXNXZVULP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O3/c1-3-5-7-9-11-13-15-17-19-21(23)25-22(24)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCC(=O)OC(=O)CCCCCCCCCC"}, {"compound_id": 3259656, "pref_name": "4-((ACETYLAMINO)METHYL)CYCLOHEXANECARBOXYLIC ACID", "inchikey": "IFYATEIGOYKKKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h8-9H,2-6H2,1H3,(H,11,12)(H,13,14)/t8-,9-", "smiles": "CC(=O)NCC1CCC(CC1)C(=O)O"}, {"compound_id": 3236916, "pref_name": "12-HETE", "inchikey": "ZNHVWPKMFKADKW-VXBMJZGYSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+", "smiles": "CCCCC/C=CCC(/C=C/C=CC/C=CCCCC(=O)O)O"}, {"compound_id": 3225424, "pref_name": "2-METHYLDODEC-11-EN-2-OL", "inchikey": "XMZZQSLRRDAHIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4,14H,1,5-12H2,2-3H3", "smiles": "CC(C)(O)CCCCCCCCC=C"}, {"compound_id": 3229959, "pref_name": "BENZOIC ACID, O-(4-BIPHENYLYLCARBONYL)-", "inchikey": "NBYNVBRXIUUSIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O3/c21-19(17-8-4-5-9-18(17)20(22)23)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,22,23)", "smiles": "OC(=O)c1ccccc1C(=O)c1ccc(cc1)-c1ccccc1"}, {"compound_id": 3458416, "pref_name": "1-((3-AMINO-1H-INDAZOL-5-YL)METHYL)-3,6-DIBENZYL-5-HYDROXY-4-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "QYRBHDADFBLWJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H35N5O2/c35-33-28-20-27(16-18-29(28)36-37-33)23-39-31(21-25-12-6-2-7-13-25)32(40)30(19-17-24-10-4-1-5-11-24)38(34(39)41)22-26-14-8-3-9-15-26/h1-16,18,20,30-32,40H,17,19,21-23H2,(H3,35,36,37)", "smiles": "Nc1n[nH]c2ccc(CN3C(Cc4ccccc4)C(O)C(CCc5ccccc5)N(Cc6ccccc6)C3=O)cc12"}, {"compound_id": 3259320, "pref_name": "BUTANAMIDE, N,N'-(3,3'-DIMETHYL[1,1'-BIPHENYL]-4,4'-DIYL)BIS[3-OXO-", "inchikey": "CRRLDLPBQWRVGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O4/c1-13-9-17(5-7-19(13)23-21(27)11-15(3)25)18-6-8-20(14(2)10-18)24-22(28)12-16(4)26/h5-10H,11-12H2,1-4H3,(H,23,27)(H,24,28)", "smiles": "CC(=O)CC(=O)Nc1ccc(cc1C)-c1ccc(NC(=O)CC(C)=O)c(C)c1"}, {"compound_id": 3198143, "pref_name": "2-BUTANONE, 4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-", "inchikey": "JHJCHCSUEGPIGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3", "smiles": "CC(=O)CCC1C(=CCCC1(C)C)C"}, {"compound_id": 3199902, "pref_name": "(2S,3S,4S,5R)-6-(4-BUTOXYCARBONYLPHENOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "GZCNKLAIZRKKTB-CLDVFSPQSA-N", "inchi": "InChI=1S/C17H22O9/c1-2-3-8-24-16(23)9-4-6-10(7-5-9)25-17-13(20)11(18)12(19)14(26-17)15(21)22/h4-7,11-14,17-20H,2-3,8H2,1H3,(H,21,22)/t11-,12-,13+,14-,17?/m0/s1", "smiles": "CCCCOC(=O)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3250598, "pref_name": "1-(DIPROPYLAMINO)PROPAN-2-OL", "inchikey": "LAOZQNBBEXGXBN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21NO/c1-4-6-10(7-5-2)8-9(3)11/h9,11H,4-8H2,1-3H3", "smiles": "OC(C)CN(CCC)CCC"}, {"compound_id": 3241113, "pref_name": "LETIMIDE", "inchikey": "GRPWANKDBCDDEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O3/c1-3-15(4-2)9-10-16-13(17)11-7-5-6-8-12(11)19-14(16)18/h5-8H,3-4,9-10H2,1-2H3", "smiles": "CCN(CC)CCN1C(=O)Oc2ccccc2C1=O"}, {"compound_id": 3197740, "pref_name": "2-IMINO-A-(M-NITROPHENYL)THIAZOLIDIN-3-ETHANOL", "inchikey": "HUXFDEDCBFPIJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13N3O3S/c12-11-13(4-5-18-11)7-10(15)8-2-1-3-9(6-8)14(16)17/h1-3,6,10,12,15H,4-5,7H2", "smiles": "OC(CN1CCSC1=N)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3217679, "pref_name": "2,5-PIPERAZINEDIONE", "inchikey": "BXRNXXXXHLBUKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)", "smiles": "C1C(=O)NCC(=O)N1"}, {"compound_id": 3231069, "pref_name": "N,N'-DIPHENYLTEREPHTHALDIAMIDE", "inchikey": "MXHDSBYJGVZESK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O2/c23-19(21-17-7-3-1-4-8-17)15-11-13-16(14-12-15)20(24)22-18-9-5-2-6-10-18/h1-14H,(H,21,23)(H,22,24)", "smiles": "O=C(Nc1ccccc1)c1ccc(cc1)C(=O)Nc1ccccc1"}, {"compound_id": 3252692, "pref_name": "1-CHLORO-3-PHENOXYPROPAN-2-OL", "inchikey": "HCTDRZMGZRHFJV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11ClO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7H2", "smiles": "ClCC(O)COC=1C=CC=CC1"}, {"compound_id": 3242299, "pref_name": "TSU-68 METABOLITE 2", "inchikey": "NTSFCHHACMZKEA-JYRVWZFOSA-N", "inchi": "InChI=1S/C18H18N2O4/c1-9-11(6-7-16(22)23)10(2)19-14(9)8-13-12-4-3-5-15(21)17(12)20-18(13)24/h3-5,8,19,21H,6-7H2,1-2H3,(H,20,24)(H,22,23)/b13-8-", "smiles": "Cc1c(CCC(=O)O)c(C)[nH]c1/C=C1/c2cccc(c2N=C1O)O"}, {"compound_id": 3240267, "pref_name": "1-(BROMOMETHYL)-2-(TRIFLUOROMETHYL)BENZENE", "inchikey": "TXVVVEUSVBLDED-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6BrF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2", "smiles": "FC(F)(F)C=1C=CC=CC1CBr"}, {"compound_id": 3212410, "pref_name": "5-[[4-CHLORO-6-(ETHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(1-SULPHO-2-NAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "MAHODVOXZFERKN-UHFFFAOYSA-N", "inchi": "InChI=1/C31H24ClN7O10S3/c1-2-39(19-9-4-3-5-10-19)31-35-29(32)34-30(36-31)33-23-16-20(50(41,42)43)14-18-15-24(51(44,45)46)26(27(40)25(18)23)38-37-22-13-12-17-8-6-7-11-21(17)28(22)52(47,48)49/h3-16,40H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,33,34,35,36)", "smiles": "Clc5nc(Nc3cc(cc4cc(c(N=Nc2ccc1ccccc1c2S(O)(=O)=O)c(O)c34)S(O)(=O)=O)S(O)(=O)=O)nc(n5)N(CC)c6ccccc6"}, {"compound_id": 3197009, "pref_name": "ZINC DIPROPIONATE", "inchikey": "XDWXRAYGALQIFG-UHFFFAOYSA-L", "inchi": "InChI=1/2C3H6O2.Zn/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2", "smiles": "[Zn+2].CCC(=O)[O-].CCC(=O)[O-]"}, {"compound_id": 3228456, "pref_name": "3A,6A,7A-TRIHYDROXY-5\u00df-CHOLAN-24-OIC ACID", "inchikey": "DKPMWHFRUGMUKF-KWXDGCAGSA-N", "inchi": "InChI=1/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)", "smiles": "O=C(O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3213612, "pref_name": "17\u00df-HYDROXY-4,17-DIMETHYLANDROST-4-EN-3-ONE", "inchikey": "QVYNWPHQQYUBFK-FNEKEKTMSA-N", "inchi": "InChI=1/C21H32O2/c1-13-15-6-5-14-16(19(15,2)10-9-18(13)22)7-11-20(3)17(14)8-12-21(20,4)23/h14,16-17,23H,5-12H2,1-4H3", "smiles": "O=C1C(=C2CCC3C(CCC4(C)C3CCC4(O)C)C2(C)CC1)C"}, {"compound_id": 2126865, "pref_name": "GLUTAMINE", "inchikey": "ZDXPYRJPNDTMRX-VKHMYHEASA-N", "inchi": "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1", "smiles": "NC(=O)CC[C@H](N)C(=O)O"}, {"compound_id": 3202222, "pref_name": "P-CRESYL GLYCIDYL ETHER", "inchikey": "CUFXMPWHOWYNSO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-8-2-4-9(5-3-8)11-6-10-7-12-10/h2-5,10H,6-7H2,1H3", "smiles": "Cc1ccc(OCC2CO2)cc1"}, {"compound_id": 3208774, "pref_name": "MYRICITRIN", "inchikey": "DCYOADKBABEMIQ-OWMUPTOHSA-N", "inchi": 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"smiles": "COC(=O)c1cc(cc(NC(=O)CCC(=O)Nc2cc(cc(c2)C(=O)OC)C(=O)OC)c1)C(=O)OC"}, {"compound_id": 2321496, "pref_name": "BUCETIN", "inchikey": "LIAWQASKBFCRNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)", "smiles": "CCOc1ccc(NC(=O)CC(C)O)cc1"}, {"compound_id": 3238655, "pref_name": "N-DODECYLPROPANE-1,3-DIAMINE", "inchikey": "XMMDVXFQGOEOKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H34N2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h17H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCNCCCN"}, {"compound_id": 3427756, "pref_name": "(Z)-2-(4'-ACETOXYPHENYL)-1-(3,4,5-TRIMETHOXYPHENYL)ETHENE ", "inchikey": "SYAOAXJVQVJDPD-WAYWQWQTSA-N", "inchi": "InChI=1S/C19H20O5/c1-13(20)24-16-9-7-14(8-10-16)5-6-15-11-17(21-2)19(23-4)18(12-15)22-3/h5-12H,1-4H3/b6-5-", "smiles": "COc1cc(\\C=C/c2ccc(OC(=O)C)cc2)cc(OC)c1OC"}, {"compound_id": 3225305, "pref_name": "ROXIBOLONE", "inchikey": "JOFBZBDWOWPUMO-QARKFJNLSA-N", "inchi": "InChI=1S/C21H28O5/c1-19-9-13(18(24)25)15(22)8-11(19)4-5-12-14-6-7-21(3,26)20(14,2)10-16(23)17(12)19/h8-9,12,14,16-17,23,26H,4-7,10H2,1-3H3,(H,24,25)/t12-,14-,16-,17+,19-,20-,21-/m0/s1", "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(O)=O"}, {"compound_id": 3444347, "pref_name": "4-[5-(4-BROMO-PHENYLAMINO)-[1,3,4]THIADIAZOL-2-YLSULFANYL]-BENZENESULFONYLCHLORIDE", "inchikey": "RJPQRFLCPWTBFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9BrClN3O2S3/c15-9-1-3-10(4-2-9)17-13-18-19-14(23-13)22-11-5-7-12(8-6-11)24(16,20)21/h1-8H,(H,17,18)", "smiles": "ClS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(Br)cc3)s2)cc1"}, {"compound_id": 3257856, "pref_name": "BORNENE", "inchikey": "KUKRLSJNTMLPPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-9(2)8-4-6-10(9,3)7-5-8/h4,6,8H,5,7H2,1-3H3", "smiles": "CC1(C)C2CCC1(C)C=C2"}, {"compound_id": 3259083, "pref_name": "IDENAST", "inchikey": "PQUOXFMVMMJVCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31FN4O2/c1-35-25-14-12-24(13-15-25)33-27-7-3-2-6-26(27)28(34)32(33)17-5-4-16-30-18-20-31(21-19-30)23-10-8-22(29)9-11-23/h2-3,6-15H,4-5,16-21H2,1H3", "smiles": "COc1ccc(cc1)N2N(CCCCN3CCN(CC3)c4ccc(F)cc4)C(=O)c5ccccc25"}, {"compound_id": 3220755, "pref_name": "BUTANOIC ACID, 4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-", "inchikey": "LZSDVFDKDUZVFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O3/c1-7-19(3,4)15-11-12-17(23-13-9-10-18(21)22)16(14-15)20(5,6)8-2/h11-12,14H,7-10,13H2,1-6H3,(H,21,22)", "smiles": "CCC(C)(C)c1cc(c(OCCCC(=O)O)cc1)C(C)(C)CC"}, {"compound_id": 3447076, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "UAERZVRPLVLOSV-JXMROGBWSA-N", "inchi": "InChI=1S/C16H12N2O2/c19-12-8-5-11(6-9-12)7-10-15(20)16-17-13-3-1-2-4-14(13)18-16/h1-10,19H,(H,17,18)/b10-7+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2nc3ccccc3[nH]2)cc1"}, {"compound_id": 3242899, "pref_name": "2-NAPHTHYLPYRIDINE", "inchikey": "VLRSADZEDXVUPG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11N/c1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15/h1-11H", "smiles": "N=1C=CC=CC1C=2C=CC=C3C=CC=CC32"}, {"compound_id": 3238804, "pref_name": "BUTYL 4-OXOPENTANOATE", "inchikey": "ISBWNEKJSSLXOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3", "smiles": "CCCCOC(=O)CCC(C)=O"}, {"compound_id": 3229979, "pref_name": "(PENTAFLUOROPHENOXY)ACETIC ACID", "inchikey": "SMXPFEBIAASLOR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H3F5O3/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1H2,(H,14,15)", "smiles": "O=C(O)COC=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3259433, "pref_name": "2,6-DIISOPROPYLNAPHTHALENE", "inchikey": "GWLLTEXUIOFAFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20/c1-11(2)13-5-7-16-10-14(12(3)4)6-8-15(16)9-13/h5-12H,1-4H3", "smiles": "C2=CC1=CC(=CC=C1C=C2C(C)C)C(C)C"}, {"compound_id": 3242042, "pref_name": "1,4-DIFLUORO-2-NITROBENZENE", "inchikey": "XNJAYQHWXYJBBD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3F2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H", "smiles": "O=[N+]([O-])C1=CC(F)=CC=C1F"}, {"compound_id": 3450007, "pref_name": "4-HYDROXY-3-MESITYL-1-METHOXY-5,5-DIMETHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "GEJFQXMCELCLFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO3/c1-9-7-10(2)12(11(3)8-9)13-14(18)16(4,5)17(20-6)15(13)19/h7-8,18H,1-6H3", "smiles": "CON1C(=O)C(=C(O)C1(C)C)c2c(C)cc(C)cc2C"}, {"compound_id": 3230611, "pref_name": "N,N'-DIMETHYLBENZIDINE", "inchikey": "JGGQWILNAAODRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12/h3-10,15-16H,1-2H3", "smiles": "CNc1ccc(cc1)c2ccc(NC)cc2"}, {"compound_id": 3451399, "pref_name": "2-(2-FLUORO-4-BIPHENYLYL)-N-[2-(2,6-DIFLUOROPHENYL)-4-OXO-1,3-THIAZOLIDINE-3-YL]PROPANAMIDE", "inchikey": "LFTOCSUGPMYXAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19F3N2O2S/c1-14(16-10-11-17(20(27)12-16)15-6-3-2-4-7-15)23(31)28-29-21(30)13-32-24(29)22-18(25)8-5-9-19(22)26/h2-12,14,24H,13H2,1H3,(H,28,31)", "smiles": "CC(C(=O)NN1C(SCC1=O)c2c(F)cccc2F)c3ccc(c(F)c3)c4ccccc4"}, {"compound_id": 3248450, "pref_name": "TRANS-4-HYDROXY-1-(1-OXOBUTYL)-L-PROLINE", "inchikey": "POHGHGLKBPAVNJ-RQJHMYQMSA-N", "inchi": "InChI=1S/C9H15NO4/c1-2-3-8(12)10-5-6(11)4-7(10)9(13)14/h6-7,11H,2-5H2,1H3,(H,13,14)/t6-,7-/m1/s1", "smiles": "CCCC(=O)N1CC(O)CC1C(=O)O"}, {"compound_id": 3442326, "pref_name": "METHYL(1R,3R)-3-FORMYL-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "KVSRWNPBUMDYOQ-RITPCOANSA-N", "inchi": "InChI=1S/C8H12O3/c1-8(2)5(4-9)6(8)7(10)11-3/h4-6H,1-3H3/t5-,6+/m1/s1", "smiles": "COC(=O)[C@@H]1[C@@H](C=O)C1(C)C"}, {"compound_id": 2320344, "pref_name": "ABROCITINIB", "inchikey": "IUEWXNHSKRWHDY-PHIMTYICSA-N", "inchi": "InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+", "smiles": "CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1"}, {"compound_id": 3211206, "pref_name": "VIMINOL", "inchikey": "ZILPIBYANAFGMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31ClN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3", "smiles": "CCC(C)N(CC(O)c1cccn1Cc1ccccc1Cl)C(C)CC"}, {"compound_id": 3211959, "pref_name": "DIHYDROCORTISOL", "inchikey": "ACSFOIGNUQUIGE-AIPUTVCKSA-N", "inchi": "InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1", "smiles": "C[C@]12CCC(=O)C[C@H]1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23"}, {"compound_id": 3201315, "pref_name": "N-BENZOYL-DL-ALANINE", "inchikey": "UAQVHNZEONHPQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)", "smiles": "CC(NC(=O)c1ccccc1)C(O)=O"}, {"compound_id": 3225825, "pref_name": "BENZENEMETHANOL, 4-NITRO-, ACETATE (ESTER)", "inchikey": "QNXQLPUEZYZYFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3", "smiles": "CC(=O)OCc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3193229, "pref_name": "CYCLOHEXANONE, 2-OCTYLIDENE-", "inchikey": "FOTNXVZRWMBVGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h10H,2-9,11-12H2,1H3/b13-10+", "smiles": "CCCCCCC/C=C/1CCCCC1=O"}, {"compound_id": 3445730, "pref_name": "(S)-3-BENZYL-1-(2-HYDROXYBENZYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "TZSSLIIKQKXCOQ-GPDNFFQDSA-N", "inchi": "InChI=1S/C26H30N2O7/c1-26(2)34-23-22(32-3)21(33-24(23)35-26)18-13-20(30)28(14-16-9-5-4-6-10-16)25(31)27(18)15-17-11-7-8-12-19(17)29/h4-12,18,21-24,29H,13-15H2,1-3H3/t18-,21+,22-,23+,24+/m0/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(Cc4ccccc4)C(=O)N3Cc5ccccc5O"}, {"compound_id": 3249663, "pref_name": "MATRINE", "inchikey": "ZSBXGIUJOOQZMP-JLNYLFASSA-N", "inchi": "InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1", "smiles": "C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1"}, {"compound_id": 3222313, "pref_name": "TRIDECYL ERUCATE", "inchikey": "BGNWQYFHLCCUTB-MSUUIHNZSA-N", "inchi": "InChI=1S/C35H68O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-14-12-10-8-6-4-2/h16-17H,3-15,18-34H2,1-2H3/b17-16-", "smiles": "CCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3209517, "pref_name": "1,3,5-TRIAZINE-2,4,6-TRIAMINE, N,N-DI-2-PROPENYL-", "inchikey": "ROHTVIURAJBDES-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N6/c1-3-5-15(6-4-2)9-13-7(10)12-8(11)14-9/h3-4H,1-2,5-6H2,(H4,10,11,12,13,14)", "smiles": "Nc1nc(nc(N)n1)N(CC=C)CC=C"}, {"compound_id": 3214005, "pref_name": "CHLOROFLUOROACETIC ACID", "inchikey": "JBIKZDFUXGHTHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2ClFO2/c3-1(4)2(5)6/h1H,(H,5,6)", "smiles": "C(C(=O)O)(Cl)F"}, {"compound_id": 3440801, "pref_name": "CIS-(R)-3-ETHYNYL-3-HYDROXY-1-METHYL-N-[1-(4-BROMOPHEN-YL)ETHYL]CYCLOBUTANECARBOXAMIDE", "inchikey": "CVYOJEXRZCBFKV-LYRGGWFBSA-N", "inchi": "InChI=1S/C16H18BrNO2/c1-4-16(20)9-15(3,10-16)14(19)18-11(2)12-5-7-13(17)8-6-12/h1,5-8,11,20H,9-10H2,2-3H3,(H,18,19)/t11-,15-,16+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@]1(C)C[C@@](O)(C1)C#C)c2ccc(Br)cc2"}, {"compound_id": 3451903, "pref_name": "6-METHOXY-N-(3-(4-NITROPHENYL)-5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZO[D]THIAZOL-2-AMINE", "inchikey": "UOYXXTMUNWEIAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N7O3S/c1-31-16-8-9-17-18(11-16)32-21(23-17)26-27-19(13-4-6-15(7-5-13)28(29)30)24-25-20(27)14-3-2-10-22-12-14/h2-12H,1H3,(H,23,26)", "smiles": "COc1ccc2nc(Nn3c(nnc3c4cccnc4)c5ccc(cc5)[N+](=O)[O-])sc2c1"}, {"compound_id": 3253210, "pref_name": "1-PENTEN-3-ONE, 2-METHYL-1-(2,2,6-TRIMETHYLCYCLOHEXEN-1-YL)-", "inchikey": "KTGXDHVCKICOMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-6-14(16)12(3)10-13-11(2)8-7-9-15(13,4)5/h10H,6-9H2,1-5H3", "smiles": "CCC(=O)C(C)=CC1=C(C)CCCC1(C)C"}, {"compound_id": 3194291, "pref_name": "2-(4-NITROPHENYLTHIO)PYRIMIDINE", "inchikey": "VFZRGLKTZAKXCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N3O2S/c14-13(15)8-2-4-9(5-3-8)16-10-11-6-1-7-12-10/h1-7H", "smiles": "[O-][N+](=O)c1ccc(Sc2ncccn2)cc1"}, {"compound_id": 3123022, "pref_name": "EXARAFENIB", "inchikey": "GZMYLSJUNSCMTD-MOPGFXCFSA-N", "inchi": "InChI=1S/C26H34F3N5O3/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36)/t18-,19+/m1/s1", "smiles": "Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N[C@H](C)CO)nc(N2CCOCC2)c1"}, {"compound_id": 3454655, "pref_name": "RAC-4,4,4-TRIFLUORO-3-(S-METHYL-3-INDOLYLBUTYRICACID", "inchikey": "YMINSTSPWAELET-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F3NO2/c1-7-2-3-11-8(4-7)9(6-17-11)10(5-12(18)19)13(14,15)16/h2-4,6,10,17H,5H2,1H3,(H,18,19)", "smiles": "Cc1ccc2[nH]cc(C(CC(=O)O)C(F)(F)F)c2c1"}, {"compound_id": 3430593, "pref_name": "MYRTENOL", "inchikey": "RXBQNMWIQKOSCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3", "smiles": "CC1(C)C2CC=C(CO)C1C2"}, {"compound_id": 3433496, "pref_name": "(E)-2-ETHOXYETHYL 2-CYANO-3-((DIBUTOXYPHOSPHORYL)(PHENYL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "GJEVHDLBFTYGGB-XTQSDGFTSA-N", "inchi": "InChI=1S/C24H37N2O6PS/c1-5-8-15-31-33(28,32-16-9-6-2)22(20-13-11-10-12-14-20)26-23(34-4)21(19-25)24(27)30-18-17-29-7-3/h10-14,22,26H,5-9,15-18H2,1-4H3/b23-21+", "smiles": "CCCCOP(=O)(OCCCC)C(N\\C(=C(\\C#N)/C(=O)OCCOCC)\\SC)c1ccccc1"}, {"compound_id": 3427509, "pref_name": "P-CHLOROPHENYL(METHYL)THIOSEMICARBAZONE", "inchikey": "SIGLNNLOFZKOCC-SDQBBNPISA-N", "inchi": "InChI=1S/C9H10ClN3S/c1-6(12-13-9(11)14)7-2-4-8(10)5-3-7/h2-5H,1H3,(H3,11,13,14)/b12-6-", "smiles": "C\\C(=N\\N=C(/N)\\S)\\c1ccc(Cl)cc1"}, {"compound_id": 3233200, "pref_name": "ETHANOL, 2-AMINO-, DIHYDROGEN PHOSPHATE (ESTER)", "inchikey": "SUHOOTKUPISOBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)", "smiles": "C(COP(=O)(O)O)N"}, {"compound_id": 3200855, "pref_name": "N-[2-[(2-AMINOETHYL)AMINO]ETHYL]-9,12,15-OCTADECATRIENAMIDE", "inchikey": "DNMNDVSFVZUBTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)25-21-20-24-19-18-23/h3-4,6-7,9-10,24H,2,5,8,11-21,23H2,1H3,(H,25,26)", "smiles": "O=C(NCCNCCN)CCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 3429502, "pref_name": "((1S)-5-{3-[4-(3-THIENYL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1HINDEN-1-YL)ACETIC ACID ", "inchikey": "YHQDLCWZPPUBLZ-IBGZPJMESA-N", "inchi": "InChI=1S/C24H24O4S/c25-24(26)15-19-3-2-18-14-22(8-9-23(18)19)28-12-1-11-27-21-6-4-17(5-7-21)20-10-13-29-16-20/h4-10,13-14,16,19H,1-3,11-12,15H2,(H,25,26)/t19-/m0/s1", "smiles": "OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4ccsc4)ccc12"}, {"compound_id": 3427709, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(2-(DIMETHYLAMINO)PHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "DNYAPNXIBFDABQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N8O/c1-4-5-14-26-31-36(25-13-9-8-12-24(25)34(2)3)28(37)35(26)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)27-29-32-33-30-27/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,29,30,32,33)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5N(C)C"}, {"compound_id": 3450938, "pref_name": "1-(2,4-DICHLOROPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "RYMZRMGJRSZKBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19Cl2NO3/c1-2-15(12-23-17-9-8-14(19)10-16(17)20)24-18(22)21-11-13-6-4-3-5-7-13/h3-10,15H,2,11-12H2,1H3,(H,21,22)", "smiles": "CCC(COc1ccc(Cl)cc1Cl)OC(=O)NCc2ccccc2"}, {"compound_id": 3426838, "pref_name": "BETULIN", "inchikey": "FVWJYYTZTCVBKE-ROUWMTJPSA-N", "inchi": "InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 3232933, "pref_name": "2-METHYL-3-(1-METHYLETHOXY)PYRAZINE", "inchikey": "FRCMVXLVVCXOHO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12N2O/c1-6(2)11-8-7(3)9-4-5-10-8/h4-6H,1-3H3", "smiles": "N=1C=CN=C(C1OC(C)C)C"}, {"compound_id": 3215570, "pref_name": "2-(CHLOROMETHYL)ANISOLE", "inchikey": "UAWVMPOAIVZWFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6H2,1H3", "smiles": "COc1ccccc1CCl"}, {"compound_id": 3435375, "pref_name": "3-(4-(4-NITROPHENOXY)BUTOXY)PHENYL METHYLCARBAMATE", "inchikey": "WDNHKZOQGLRCKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O6/c1-19-18(21)26-17-6-4-5-16(13-17)25-12-3-2-11-24-15-9-7-14(8-10-15)20(22)23/h4-10,13H,2-3,11-12H2,1H3,(H,19,21)", "smiles": "CNC(=O)Oc1cccc(OCCCCOc2ccc(cc2)[N+](=O)[O-])c1"}, {"compound_id": 3218647, "pref_name": "CYCLOTENE PROPIONATE", "inchikey": "NKRMCRMCMGRKHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-3-8(11)12-9-6(2)4-5-7(9)10/h3-5H2,1-2H3", "smiles": "CCC(=O)OC1=C(C)CCC1=O"}, {"compound_id": 3432641, "pref_name": "PYMETROZINE", "inchikey": "QHMTXANCGGJZRX-WUXMJOGZSA-N", "inchi": "InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+", "smiles": "CC1=NNC(=O)N(C1)\\N=C\\c2cccnc2"}, {"compound_id": 3212094, "pref_name": "CALCIUM METASILICATE", "inchikey": "OYACROKNLOSFPA-UHFFFAOYSA-N", "inchi": "InChI=1/Ca.O3Si/c;1-4(2)3/q+2;-2", "smiles": "[Ca+2].[O-][Si](=O)[O-]"}, {"compound_id": 3222416, "pref_name": "3-BUTEN-2-OL, 4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-, 2-ACETATE", "inchikey": "WHHAWKIPTSGTNC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h7-9,12,14H,6,10H2,1-5H3", "smiles": "CC(OC(C)=O)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3212095, "pref_name": "PHENOL, 3-ETHOXY-", "inchikey": "VBIKLMJHBGFTPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3", "smiles": "CCOc1cccc(O)c1"}, {"compound_id": 3258798, "pref_name": "TRIOCTYLALUMINIUM", "inchikey": "LFXVBWRMVZPLFK-UHFFFAOYSA-N", "inchi": "InChI=1/3C8H17.Al/c3*1-3-5-7-8-6-4-2;/h3*1,3-8H2,2H3;/rC24H51Al/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3", "smiles": "CCCCCCCC[Al](CCCCCCCC)CCCCCCCC"}, {"compound_id": 3243336, "pref_name": "7-NITROINDAZOLE", "inchikey": "PQCAUHUKTBHUSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)", "smiles": "[O-][N+](=O)c1cccc2c1[nH]nc2"}, {"compound_id": 3257424, "pref_name": "2-(OCTADECYLAMINO)ETHANOL", "inchikey": "YGCMLNDQGHTAPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22/h21-22H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCNCCO"}, {"compound_id": 3248475, "pref_name": "4-NITROBENZOYL CHLORIDE", "inchikey": "SKDHHIUENRGTHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H", "smiles": "[O-][N+](=O)c1ccc(cc1)C(Cl)=O"}, {"compound_id": 3246006, "pref_name": ".BETA.-ALANINE, N-[3-(ACETYLAMINO)PHENYL]-N-(3-METHOXY-3-OXOPROPYL)-, METHYL ESTER", "inchikey": "SXJIGSGZTVVZEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O5/c1-12(19)17-13-5-4-6-14(11-13)18(9-7-15(20)22-2)10-8-16(21)23-3/h4-6,11H,7-10H2,1-3H3,(H,17,19)", "smiles": "COC(=O)CCN(CCC(=O)OC)c1cc(NC(=O)C)ccc1"}, {"compound_id": 2123942, "pref_name": "ETODOLAC", "inchikey": "NNYBQONXHNTVIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)", "smiles": "CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3"}, {"compound_id": 3435431, "pref_name": "N-(4-CHLORO-2-(2-(2,4-DICHLOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "ALGVAPRAVKGJRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24Cl3N3O2/c1-12-7-15(23)8-16(19(12)26-18(28)10-21(2,3)4)20(29)27-25-11-13-5-6-14(22)9-17(13)24/h5-9,25H,10-11H2,1-4H3,(H,26,28)(H,27,29)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccc(Cl)cc2Cl)c1NC(=O)CC(C)(C)C"}, {"compound_id": 3244071, "pref_name": "PROPANENITRILE, 3-(METHYLAMINO)-", "inchikey": "UNIJBMUBHBAUET-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3", "smiles": "CNCCC#N"}, {"compound_id": 3220316, "pref_name": "2-NITROBENZIDINE", "inchikey": "OESUYYFUIPUBIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O2/c13-10-4-1-8(2-5-10)9-3-6-11(14)12(7-9)15(16)17/h1-7H,13-14H2", "smiles": "Nc1ccc(cc1)c2ccc(N)c(c2)[N+]([O-])=O"}, {"compound_id": 3215466, "pref_name": "SODIUM 4-HYDROXYBUTANOATE", "inchikey": "XYGBKMMCQDZQOZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H8O3.Na/c5-3-1-2-4(6)7;/h5H,1-3H2,(H,6,7);/q;+1/p-1", "smiles": "[Na+].OCCCC([O-])=O"}, {"compound_id": 3428046, "pref_name": "PYRIDIN-3-YLMETHYL 4-(2-AMINO-3-METHYLPHENYLCARBAMOYL)BENZYLCARBAMATE ", "inchikey": "BDMPYCLZPLBFPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O3/c1-15-4-2-6-19(20(15)23)26-21(27)18-9-7-16(8-10-18)13-25-22(28)29-14-17-5-3-11-24-12-17/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)", "smiles": "Cc1cccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1N"}, {"compound_id": 3261077, "pref_name": "1,1,5,5,5-HEXAMETHYL-3,3-BIS[(TRIMETHYLSILYL)OXY]TRISILOXANE", "inchikey": "VNRWTCZXQWOWIG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H36O4Si5/c1-17(2,3)13-21(14-18(4,5)6,15-19(7,8)9)16-20(10,11)12/h1-12H3", "smiles": "O([Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C"}, {"compound_id": 3195523, "pref_name": "DIETHYL (1-METHYLBUTYL)ALLYLMALONATE", "inchikey": "VTRMVPBHEGUYBA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O4/c1-6-10-12(5)15(11-7-2,13(16)18-8-3)14(17)19-9-4/h7,12H,2,6,8-11H2,1,3-5H3", "smiles": "O=C(OCC)C(C(=O)OCC)(CC=C)C(C)CCC"}, {"compound_id": 3197057, "pref_name": "4-CHLORO-6-ETHYL-5-FLUOROPYRIMIDINE", "inchikey": "LKTGVRWVTAJGMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClFN2/c1-2-4-5(8)6(7)10-3-9-4/h3H,2H2,1H3", "smiles": "CCc1ncnc(Cl)c1F"}, {"compound_id": 3456845, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-NITROBENZOIC ACID", "inchikey": "MHYNYCYXGYKAHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O7/c1-21-9-6-10(22-2)15-13(14-9)23-8-5-3-4-7(16(19)20)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2cccc(c2C(=O)O)[N+](=O)[O-])n1"}, {"compound_id": 3193872, "pref_name": "2-[(11H-DIBENZO[B,E]AZEPIN-6-YL)METHYL]-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "QAVFEJRLIYLUBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16N2O2/c26-22-18-10-4-5-11-19(18)23(27)25(22)14-21-17-9-3-1-7-15(17)13-16-8-2-6-12-20(16)24-21/h1-12H,13-14H2", "smiles": "O=C1N(CC2=Nc3ccccc3Cc3ccccc23)C(=O)c2ccccc12"}, {"compound_id": 3196838, "pref_name": "CATECHOL", "inchikey": "YCIMNLLNPGFGHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H", "smiles": "Oc1ccccc1O"}, {"compound_id": 3459626, "pref_name": "2-AMINO-4-[6-METHYL-2-(4-FLUOROPHENOXY)QUINOLIN-3-YL]-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "MSUSGNNIYSVMGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22FN3O3/c1-27(2)12-21(32)24-22(13-27)34-25(30)19(14-29)23(24)18-11-15-5-3-4-6-20(15)31-26(18)33-17-9-7-16(28)8-10-17/h3-11,23H,12-13,30H2,1-2H3", "smiles": "CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C2c3cc4ccccc4nc3Oc5ccc(F)cc5)N"}, {"compound_id": 3219941, "pref_name": "IMPRANINE", "inchikey": "YWTDTKWYDRWAKX-BDHLFTEASA-N", "inchi": "InChI=1S/C28H45NO2/c1-17-6-9-25(29(5)16-17)18(2)19-7-8-22-21-13-26(31)23-12-20(30)10-11-28(23,4)24(21)15-27(22,3)14-19/h7-8,17-25,30H,6,9-16H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-,27+,28-/m0/s1", "smiles": "C[C@H]1CC[C@H](N(C1)C)[C@@H](C)[C@H]2C[C@@]3(C[C@@H]4[C@@H]([C@H]3C=C2)CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C"}, {"compound_id": 3431450, "pref_name": "METHYL 2-(6-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-7-FLUORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)BUTANOATE", "inchikey": "RDCOWBIDDUCJOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21FN2O6/c1-3-14(21(28)29-2)23-16-9-15(13(22)8-17(16)30-10-18(23)25)24-19(26)11-6-4-5-7-12(11)20(24)27/h8-9,14H,3-7,10H2,1-2H3", "smiles": "CCC(N1C(=O)COc2cc(F)c(cc12)N3C(=O)C4=C(CCCC4)C3=O)C(=O)OC"}, {"compound_id": 3216837, "pref_name": "DIMETHYL CHLOROTHIOPHOSPHATE", "inchikey": "XFBJRFNXPUCPKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6ClO2PS/c1-4-6(3,7)5-2/h1-2H3", "smiles": "COP(Cl)(=S)OC"}, {"compound_id": 3429246, "pref_name": "(S)-2-((S)-2-ACETYLAMINO-3-PHENYL-PROPIONYLAMINO)-3-[4-((S)-1,1,3-TRIOXO-1LAMBDA*6*-ISOTHIAZOLIDIN-5-YL)-PHENYL]-PROPIONAMIDE ", "inchikey": "UILYPHAKDBTKQV-UFYCRDLUSA-N", "inchi": "InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1", "smiles": "CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)NS3(=O)=O)C(=O)N"}, {"compound_id": 3439941, "pref_name": "3-(5-{4-(QUINOLIN-4-YLOXY)-6-[4-(2,3,4-TRIMETHOXY-BENZYL)-PIPERAZIN-1-YL]-1,3,5-TRIAZIN-2-YLSULFANYL}-[1,3,4]OXADIAZOL-2-YL)-CHROMEN-2-ONE", "inchikey": "LMEBLPGZFNPROP-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H32N8O7S/c1-47-28-14-13-24(30(48-2)31(28)49-3)21-44-16-18-45(19-17-44)34-39-35(51-27-12-6-9-22-10-7-15-38-29(22)27)41-36(40-34)53-37-43-42-32(52-37)25-20-23-8-4-5-11-26(23)50-33(25)46/h4-15,20H,16-19,21H2,1-3H3", "smiles": "COc1ccc(CN2CCN(CC2)c3nc(Oc4cccc5cccnc45)nc(Sc6oc(nn6)C7=Cc8ccccc8OC7=O)n3)c(OC)c1OC"}, {"compound_id": 3210227, "pref_name": "4-IMIDAZOLIDINONE, 2-THIOXO-", "inchikey": "UGWULZWUXSCWPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2OS/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)", "smiles": "O=C1CNC(=S)N1"}, {"compound_id": 2124566, "pref_name": "MECLIZINE HYDROCHLORIDE", "inchikey": "KDLHYOMCWBWLMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27ClN2.2ClH.H2O/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23;;;/h2-13,18,25H,14-17,19H2,1H3;2*1H;1H2", "smiles": "Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl.O"}, {"compound_id": 3438778, "pref_name": "ETHYL METHYL 4-(4-{2-[(3-METHYLPIPERIDIN-1-YL)OXY]-2-OXOETHOXY}-PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "SUCOXVPEAUWHQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34N2O6/c1-6-33-26(31)23-18(4)27-17(3)22(25(30)32-5)24(23)19-9-11-20(12-10-19)34-15-21(29)28-13-7-8-16(2)14-28/h9-12,16,24,27H,6-8,13-15H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCCC(C)C3)cc2)C(=O)OC)C"}, {"compound_id": 3441579, "pref_name": "(E)-13-(PYRIDIN-3-YLMETHOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "DRKNEQMTLJRIOS-FCDQGJHFSA-N", "inchi": "InChI=1S/C20H31N3O2/c24-20-12-8-6-4-2-1-3-5-7-11-19(13-15-22-20)23-25-17-18-10-9-14-21-16-18/h9-10,14,16H,1-8,11-13,15,17H2,(H,22,24)/b23-19+", "smiles": "O=C1CCCCCCCCCC\\C(=N/OCc2cccnc2)\\CCN1"}, {"compound_id": 3250142, "pref_name": "PENTANEDIOIC ACID, BIS(2-MERCAPTOETHYL) ESTER", "inchikey": "UDUCJYFINGFFDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4S2/c10-8(12-4-6-14)2-1-3-9(11)13-5-7-15/h14-15H,1-7H2", "smiles": "SCCOC(=O)CCCC(=O)OCCS"}, {"compound_id": 3247918, "pref_name": "(4-(1-(4-HYDROXYPHENYL)-1-METHYLETHYL)PHENYL) HYDROGEN FUMARATE", "inchikey": "YGVINVPNQKMIAI-VAWYXSNFSA-N", "inchi": "InChI=1S/C19H18O5/c1-19(2,13-3-7-15(20)8-4-13)14-5-9-16(10-6-14)24-18(23)12-11-17(21)22/h3-12,20H,1-2H3,(H,21,22)/b12-11+", "smiles": "CC(C)(c1ccc(O)cc1)c1ccc(OC(=O)/C=C/C(=O)O)cc1"}, {"compound_id": 3198273, "pref_name": "7-CHLORO-5-(1-CHLOROCYCLOHEXYL)-1,3-DIHYDRO-1-METHYL-2H-1,4-BENZODIAZEPIN-2-ONE", "inchikey": "VCBSSHVDTFGHBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18Cl2N2O/c1-20-13-6-5-11(17)9-12(13)15(19-10-14(20)21)16(18)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3", "smiles": "CN1c2c(cc(Cl)cc2)C(=NCC1=O)C1(Cl)CCCCC1"}, {"compound_id": 3252834, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(2-METHYLPROPYL)AMINO]-", "inchikey": "AWGCJODNVVGFRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O2/c1-13(2)11-23-17-9-10-18(24-12-14(3)4)20-19(17)21(25)15-7-5-6-8-16(15)22(20)26/h5-10,13-14,23-24H,11-12H2,1-4H3", "smiles": "CC(C)CNc1ccc(NCC(C)C)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3432265, "pref_name": "SID26660096 ", "inchikey": "GLNDWEJKUGXYMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O3S/c1-5-7-21-19(24)17-16(23-26-18(17)20(25)22-8-6-2)12-27-15-10-13(3)9-14(4)11-15/h5-6,9-11H,1-2,7-8,12H2,3-4H3,(H,21,24)(H,22,25)", "smiles": "Cc1cc(C)cc(SCc2noc(C(=O)NCC=C)c2C(=O)NCC=C)c1"}, {"compound_id": 3238308, "pref_name": "\u00df-AMINO-1H-INDOLE-3-PROPANOL", "inchikey": "UDQCRUSSQAXPJY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2", "smiles": "OCC(N)CC1=CNC=2C=CC=CC21"}, {"compound_id": 3201979, "pref_name": "SCOPOLETIN", "inchikey": "RODXRVNMMDRFIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3", "smiles": "COc1cc2ccc(=O)oc2cc1O"}, {"compound_id": 3259779, "pref_name": "4,5-DIMETHYLSALICYLIC ACID", "inchikey": "VFIVMIIQIYPVCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-5-3-7(9(11)12)8(10)4-6(5)2/h3-4,10H,1-2H3,(H,11,12)", "smiles": "Cc1cc(O)c(cc1C)C(=O)O"}, {"compound_id": 3255861, "pref_name": "5-(2,6-DIMETHYLHEPTYL)DIHYDROFURAN-2(3H)-ONE", "inchikey": "BTTSJYDTMZIVIN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-10(2)5-4-6-11(3)9-12-7-8-13(14)15-12/h10-12H,4-9H2,1-3H3", "smiles": "O=C1OC(CC1)CC(C)CCCC(C)C"}, {"compound_id": 3452898, "pref_name": "(E)-5-HYDROXY-2-STYRYL-4H-PYRAN-4-ONE", "inchikey": "MNHOQMDYICSUMJ-VOTSOKGWSA-N", "inchi": "InChI=1S/C13H10O3/c14-12-8-11(16-9-13(12)15)7-6-10-4-2-1-3-5-10/h1-9,15H/b7-6+", "smiles": "OC1=COC(=CC1=O)\\C=C\\c2ccccc2"}, {"compound_id": 3442416, "pref_name": "TRIDEC-D-DIBOA", "inchikey": "LSLFWVHUYPATBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31NO4/c1-2-3-4-5-6-7-8-9-10-11-16-21(24)26-22-18-14-12-13-15-19(18)25-17-20(22)23/h12-15H,2-11,16-17H2,1H3", "smiles": "CCCCCCCCCCCCC(=O)ON1C(=O)COc2ccccc12"}, {"compound_id": 3247847, "pref_name": "SODIUM ALKYL NAPHTHALENESULFONATES", "inchikey": "MRIOWYUNDFDYOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3S/c1-9(2)13-11-6-4-3-5-10(11)7-8-12(13)17(14,15)16/h3-9H,1-2H3,(H,14,15,16)", "smiles": "[Na].CC(C)c1c2ccccc2ccc1[S](O)(=O)=O"}, {"compound_id": 3197390, "pref_name": "ACETAMIDE, 2-CYANO-N-[(ETHYLAMINO)CARBONYL]-2-(HYDROXYIMINO)-", "inchikey": "LKDPYACUJRSFNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N4O3/c1-2-8-6(12)9-5(11)4(3-7)10-13/h13H,2H2,1H3,(H2,8,9,11,12)/b10-4+", "smiles": "CCNC(=O)NC(=O)C(=NO)C#N"}, {"compound_id": 3238673, "pref_name": "PPG-26 OLEATE", "inchikey": "YWBLIYFXWVRDAA-MDZDMXLPSA-N", "inchi": "InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)24-20-17-19-22/h9-10,22H,2-8,11-20H2,1H3/b10-9+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OCCCO"}, {"compound_id": 3193319, "pref_name": "3-OXOBUTYRONITRILE", "inchikey": "OPXYNEYEDHAXOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3", "smiles": "CC(=O)CC#N"}, {"compound_id": 3220920, "pref_name": "SODIUM 2-METHYL-2-[(1-OXOALLYL)AMINO]PROPANESULPHONATE", "inchikey": "XHZPRMZZQOIPDS-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)/p-1", "smiles": "CC(C)(CS(=O)(=O)[O-])NC(=O)C=C"}, {"compound_id": 3455869, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((3,5,6-TRICHLORO-4-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "KUYZDOWIQFEOTD-LGJNPRDNSA-N", "inchi": "InChI=1S/C17H13Cl3F3N3O3/c1-24-15(27)13(26-28-2)9-6-4-3-5-8(9)7-29-16-12(19)10(17(21,22)23)11(18)14(20)25-16/h3-6H,7H2,1-2H3,(H,24,27)/b26-13+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2nc(Cl)c(Cl)c(c2Cl)C(F)(F)F"}, {"compound_id": 2319309, "pref_name": "CYSTINE", "inchikey": "LEVWYRKDKASIDU-IMJSIDKUSA-N", "inchi": "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1", "smiles": "N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O"}, {"compound_id": 3237734, "pref_name": "HYDROXYPHENOXY PROPIONIC ACID", "inchikey": "AQIHDXGKQHFBNW-ZCFIWIBFSA-N", "inchi": "InChI=1S/C9H10O4/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6,10H,1H3,(H,11,12)/t6-/m1/s1", "smiles": "C[C@@H](Oc1ccc(O)cc1)C(O)=O"}, {"compound_id": 3457897, "pref_name": "(E)-1-MORPHOLIN-4-YL(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "FACQYSYWUYJQCQ-SNAWJCMRSA-N", "inchi": "InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3/b5-4+", "smiles": "COc1cc(\\C=C\\C(=O)N2CCOCC2)cc(OC)c1OC"}, {"compound_id": 3450461, "pref_name": "BIPHENYL-4-YL((2S,3R)-3-P-TOLYLOXIRAN-2-YL)METHANONE", "inchikey": "YTWPBIRBABDJAN-FGZHOGPDSA-N", "inchi": "InChI=1S/C22H18O2/c1-15-7-9-19(10-8-15)21-22(24-21)20(23)18-13-11-17(12-14-18)16-5-3-2-4-6-16/h2-14,21-22H,1H3/t21-,22-/m1/s1", "smiles": "Cc1ccc(cc1)[C@H]2O[C@@H]2C(=O)c3ccc(cc3)c4ccccc4"}, {"compound_id": 2132404, "pref_name": "AZD1446", "inchikey": "GTUIQNHJSXQMKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClN2O2/c12-10-2-1-9(16-10)11(15)14-5-7-3-13-4-8(7)6-14/h1-2,7-8,13H,3-6H2", "smiles": "O=C(c1ccc(Cl)o1)N1CC2CNCC2C1"}, {"compound_id": 3201463, "pref_name": "7-CHLORO-5-(2-FLUOROPHENYL)-1,3-DIHYDRO-1-(2,2,2-TRIFLUOROETHYL)-2H-1,4-BENZODIAZEPIN-2-ONE", "inchikey": "YFSXBSRGIRSXAD-UHFFFAOYSA-N", "inchi": "InChI=1/C17H11ClF4N2O/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2", "smiles": "O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3F)CC(F)(F)F"}, {"compound_id": 3440487, "pref_name": "3-NITRO-CINNAMANILIDE", "inchikey": "GTJRARGKGRCIBY-MDZDMXLPSA-N", "inchi": "InChI=1S/C15H12N2O3/c18-15(16-13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)17(19)20/h1-11H,(H,16,18)/b10-9+", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\C(=O)Nc2ccccc2)c1"}, {"compound_id": 3450313, "pref_name": "1-METHYL-N-(2-PHENYLTHIOPHEN-3-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "IIERXLLBBBICGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12F3N3OS/c1-22-9-11(14(21-22)16(17,18)19)15(23)20-12-7-8-24-13(12)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,23)", "smiles": "Cn1cc(C(=O)Nc2ccsc2c3ccccc3)c(n1)C(F)(F)F"}, {"compound_id": 3255193, "pref_name": "2-METHYL-1-NAPHTHALENEACETONITRILE", "inchikey": "WRJGSBPPDFYVSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N/c1-10-6-7-11-4-2-3-5-13(11)12(10)8-9-14/h2-7H,8H2,1H3", "smiles": "Cc1c(CC#N)c2c(cccc2)cc1"}, {"compound_id": 3237939, "pref_name": "METHACRYLIC ACID, 2-(DIMETHYLAMINO)-1-((DIMETHYLAMINO)METHYL)ETHYL ESTER", "inchikey": "AUBDFVCIDMEAKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2O2/c1-9(2)11(14)15-10(7-12(3)4)8-13(5)6/h10H,1,7-8H2,2-6H3", "smiles": "CN(C)CC(CN(C)C)OC(=O)C(=C)C"}, {"compound_id": 2321949, "pref_name": "MANDELIC ACID", "inchikey": "IWYDHOAUDWTVEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)", "smiles": "O=C(O)C(O)c1ccccc1"}, {"compound_id": 3235616, "pref_name": "OCTADECANOIC ACID, 1,2-ETHANEDIYL ESTER", "inchikey": "FPVVYTCTZKCSOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3455517, "pref_name": "3-(4-DIMETHYLAMINOCINNAMYLIDENE)MYOSMINE", "inchikey": "NIUISXMKWGHQOB-NWMDFGRSSA-N", "inchi": "InChI=1S/C20H21N3/c1-23(2)19-10-8-16(9-11-19)5-3-6-17-12-14-22-20(17)18-7-4-13-21-15-18/h3-11,13,15H,12,14H2,1-2H3/b5-3+,17-6+", "smiles": "CN(C)c1ccc(\\C=C\\C=C\\2/CCN=C2c3cccnc3)cc1"}, {"compound_id": 3224020, "pref_name": "FENAZAQUIN", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3", "smiles": "CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1"}, {"compound_id": 3212529, "pref_name": "(1,1,1,2,3,3,3-HEPTAFLUOROPROPAN-2-YL)(PHENYL)IODANIUM TRIFLUOROMETHANESULFONATE", "inchikey": "WOQZCEBAEAQHQE-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H5F7I/c10-7(8(11,12)13,9(14,15)16)17-6-4-2-1-3-5-6/h1-5H/q+1", "smiles": "[O-]S(=O)(=O)C(F)(F)F.FC(F)(F)C(F)([I+]C1=CC=CC=C1)C(F)(F)F"}, {"compound_id": 3199335, "pref_name": "ETHYL 5-AMINO-2',5'-DIMETHYL-4'-NITRO-2'H-[1,3'-BIPYRAZOLE]-4-CARBOXYLATE", "inchikey": "UTKCWORNTOSMAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N6O4/c1-4-21-11(18)7-5-13-16(9(7)12)10-8(17(19)20)6(2)14-15(10)3/h5H,4,12H2,1-3H3", "smiles": "CCOC(=O)c1cnn(c1N)c1n(C)nc(c1N(=O)=O)C"}, {"compound_id": 3208158, "pref_name": 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"OWODMVTTWPVWQA-COFJZONBSA-N", "inchi": "InChI=1S/C30H46O7/c1-25(23(34)35)10-12-30(24(36)37)13-11-28(4)17(18(30)14-25)6-7-21-26(2)15-19(32)22(33)27(3,16-31)20(26)8-9-29(21,28)5/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)", "smiles": "C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O"}, {"compound_id": 3219933, "pref_name": "(3AR,4S,6AR,9AR,9BR)-DODECAHYDRO-3,6,9-TRIS(METHYLENE)-2,8-DIOXOAZULENO[4,5-B]FURAN-4-YL 2-(HYDROXYMETHYL)-2-PROPENOATE", "inchikey": "MSTZNVVCBOEAGA-ZZTPXLKCSA-N", "inchi": "InChI=1S/C19H20O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12,14-17,20H,1-7H2/t12-,14-,15-,16+,17+/m0/s1", "smiles": "C=C1C[C@@H]([C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)C(=O)C[C@@H]12)OC(=O)C(=C)CO"}, {"compound_id": 3441641, "pref_name": "2-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-5-(5-METHYLTHIOPHEN-2-YL)-1,3,4-OXADIAZOLE", "inchikey": "RIQMDFBJSBTLMT-UHFFFAOYSA-N", "inchi": 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"CCOc1ncc(C)c2NC(C)=C(C(c3ccc(cc3OC)C#N)c12)C(O)=O"}, {"compound_id": 3427025, "pref_name": "2-AMINO-N-(2-TOLYL)BENZAMIDE ", "inchikey": "UOXHTELQAYPDBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15/h2-9H,15H2,1H3,(H,16,17)", "smiles": "Cc1ccccc1NC(=O)c2ccccc2N"}, {"compound_id": 3254713, "pref_name": "C.I. DISPERSE ORANGE 61", "inchikey": "MWMJPPMTXZJLIK-QURGRASLSA-N", "inchi": "InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3/b22-21+", "smiles": "CCN(CCC#N)c1ccc(cc1)/N=N/c2c(cc(cc2Br)[N+](=O)[O-])Br"}, {"compound_id": 2127073, "pref_name": "ITOPRIDE", "inchikey": "QQQIECGTIMUVDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)", "smiles": "COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC"}, {"compound_id": 3208554, "pref_name": "METHACRYLOYL CHLORIDE", "inchikey": "VHRYZQNGTZXDNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClO/c1-3(2)4(5)6/h1H2,2H3", "smiles": "CC(=C)C(=O)Cl"}, {"compound_id": 3449811, "pref_name": "(S)-1-(2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "SCKARAFQEXXJCX-JTQLQIEISA-N", "inchi": "InChI=1S/C16H14F4N2O/c1-10(11-5-3-2-4-6-11)21-15(23)22-14-9-12(16(18,19)20)7-8-13(14)17/h2-10H,1H3,(H2,21,22,23)/t10-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cc(ccc1F)C(F)(F)F)c2ccccc2"}, {"compound_id": 3248776, "pref_name": "ETHYL 7-(2,6-DIMETHYL-4-PYRIDYL)-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLATE", "inchikey": "YZZRTZDYWJVJCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3/c1-4-24-19(23)16-10-20-17-9-13(5-6-15(17)18(16)22)14-7-11(2)21-12(3)8-14/h5-10H,4H2,1-3H3,(H,20,22)", "smiles": "CCOC(=O)c1c[nH]c2c(ccc(c2)c2cc(C)nc(C)c2)c1=O"}, {"compound_id": 3261244, "pref_name": "PENTANOIC ACID, 2-METHYLPROPYL ESTER", "inchikey": "ADNADZOSMJDVIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3", "smiles": "CCCCC(=O)OCC(C)C"}, {"compound_id": 3258530, "pref_name": "GANGLIOSIDE, GD2", "inchikey": "FFILOTSTFMXQJC-QCFYAKGBSA-N", "inchi": 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"WGIAUTGOUJDVEI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-3,6-7,11-12H,4-5,8-9H2", "smiles": "C=1C=CC(=CC1)C2NCCCC2"}, {"compound_id": 3245187, "pref_name": "(2S,3S,4S,5R)-6-[[(4R,4AR,7S,7AR,12BS)-9-METHOXY-3-METHYL-2,4,4A,7,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-7-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "CRWVOYRJXPDBPM-CJXISONYSA-N", "inchi": "InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23?,24-/m0/s1", "smiles": "CN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3442228, "pref_name": "N-(2-CHLOROBENZYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "DRDMOFDEIXBNKK-UHFFFAOYSA-N", "inchi": 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"[Na+].[Na+].O=C([O-])C1=CC=C2C(=O)C(C(=O)C2=C1)C3=NC4=CC=C(C=C4C=C3)C5=NC=6C=CC(=C(C6S5)S(=O)(=O)[O-])C"}, {"compound_id": 3255296, "pref_name": "BIS(ISOCYANATOMETHYL)BENZENE", "inchikey": "FKTHNVSLHLHISI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8N2O2/c13-7-11-5-9-3-1-2-4-10(9)6-12-8-14/h1-4H,5-6H2", "smiles": "O=C=NCC=1C=CC=CC1CN=C=O"}, {"compound_id": 3197325, "pref_name": "D-GLUCOPYRANOSIDE METHYL 2,6-DIOLEATE", "inchikey": "GCHVTEWZZDWDIA-FRCMOREXSA-N", "inchi": "InChI=1S/C43H78O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(44)49-36-37-40(46)41(47)42(43(48-3)50-37)51-39(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37,40-43,46-47H,4-17,22-36H2,1-3H3/b20-18+,21-19+/t37-,40-,41+,42-,43?/m1/s1", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1OC(OC)[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@@H](O)[C@@H]1O"}, {"compound_id": 3439479, "pref_name": "9-HYDROXY-9-MORPHOLIN-2-PHENYL-3,4,6,7,9,9A-HEXAHYDRO-5H-PYRIMIDO[5,4-A]PYRROLIZIN-4(5H)-ONE", "inchikey": "RACUMTXUEMARBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O3/c24-18-15-14-7-4-8-23(14)19(25,22-9-11-26-12-10-22)16(15)20-17(21-18)13-5-2-1-3-6-13/h1-3,5-6,16,25H,4,7-12H2,(H,20,21,24)", "smiles": "OC1(C2N=C(NC(=O)C2=C3CCCN13)c4ccccc4)N5CCOCC5"}, {"compound_id": 3223632, "pref_name": "5-CHLOROBENZOTRIAZOLE", "inchikey": "PZBQVZFITSVHAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)", "smiles": "Clc1ccc2n[nH]nc2c1"}, {"compound_id": 3449963, "pref_name": "3-(4''-METHOXYPHENYL)-5-PHENYLISOXAZOLE", "inchikey": "WKUIJNBVNZBYOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO2/c1-18-14-9-7-12(8-10-14)15-11-16(19-17-15)13-5-3-2-4-6-13/h2-11H,1H3", "smiles": "COc1ccc(cc1)c2cc(on2)c3ccccc3"}, {"compound_id": 3246668, "pref_name": "AMINES, TALLOW, 1+3 EO (R=CH3)", "inchikey": "JGHQBWIZMVAURD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21NO4/c1-10(2-4-11)3-6-13-8-9-14-7-5-12/h11-12H,2-9H2,1H3", "smiles": "OCCN(C)CCOCCOCCO"}, {"compound_id": 3458159, "pref_name": "1-(4-HYDROXY)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "WNIRQNAFFDIQTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N6O/c23-10-7-5-9(6-8-10)14-19-21-16-20-18-13-11-3-1-2-4-12(11)17-15(13)22(14)16/h1-8,17,23H", "smiles": "Oc1ccc(cc1)c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3229529, "pref_name": "5,8,11-TRIOXAPENTADECA-1,15-DIYL DIACETATE", "inchikey": "ATHFLNGYVMMERW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O7/c1-15(17)22-9-5-3-7-19-11-13-21-14-12-20-8-4-6-10-23-16(2)18/h3-14H2,1-2H3", "smiles": "CC(=O)OCCCCOCCOCCOCCCCOC(C)=O"}, {"compound_id": 3219986, "pref_name": "3:2 FLUOROTELOMER IODIDE", "inchikey": "TZNRRNKRZXHADL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4F7I/c6-3(7,1-2-13)4(8,9)5(10,11)12/h1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)CCI"}, {"compound_id": 3244809, "pref_name": "TETRAPROPYLENE GLYCOL, MONOMETHYL ETHER", "inchikey": "UTHSRMJVXNYLKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O5/c1-10(14)6-16-12(3)8-18-13(4)9-17-11(2)7-15-5/h10-14H,6-9H2,1-5H3", "smiles": "COCC(C)OCC(C)OCC(C)OCC(C)O"}, {"compound_id": 3242753, "pref_name": "(R,R)-(+)-2,4-DIMETHYLHEPTAN-1-OL", "inchikey": "HVRFWRROUIDGQO-RKDXNWHRSA-N", "inchi": "InChI=1S/C9H20O/c1-4-5-8(2)6-9(3)7-10/h8-10H,4-7H2,1-3H3/t8-,9-/m1/s1", "smiles": "CCC[C@@H](C)C[C@@H](C)CO"}, {"compound_id": 3225140, "pref_name": "5-TERT-BUTYL-M-TOLUIC ACID", "inchikey": "KFTYUKLBWUVVPI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-8-5-9(11(13)14)7-10(6-8)12(2,3)4/h5-7H,1-4H3,(H,13,14)", "smiles": "O=C(O)C=1C=C(C=C(C1)C(C)(C)C)C"}, {"compound_id": 3234565, "pref_name": "3-METHYLBUTYL 3-METHYLBUTANOATE", "inchikey": "XINCECQTMHSORG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3", "smiles": "CC(C)CCOC(=O)CC(C)C"}, {"compound_id": 3232407, "pref_name": "METHYL OCTYL SULFIDE", "inchikey": "AHCJTMBRROLNHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20S/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3", "smiles": "CCCCCCCCSC"}, {"compound_id": 2320138, "pref_name": "ABT 737", "inchikey": "HPLNQCPCUACXLM-PGUFJCEWSA-N", "inchi": "InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1", "smiles": "CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]"}, {"compound_id": 3444147, "pref_name": "1-(4-CHLORO-PHENYL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "NTMIVIWCALTRGY-MDZDMXLPSA-N", "inchi": "InChI=1S/C24H26ClNO4/c1-26-13-11-17(12-14-26)23-22(29-3)15-21(28-2)19(24(23)30-4)9-10-20(27)16-5-7-18(25)8-6-16/h5-11,15H,12-14H2,1-4H3/b10-9+", "smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\\C=C\\C(=O)c3ccc(Cl)cc3"}, {"compound_id": 3209293, "pref_name": "3,7-DIMETHYL-7-OCTEN-1-OL PROPANOATE.", "inchikey": "HIOFEMJTKIEZFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h12H,2,5-10H2,1,3-4H3", "smiles": "CCC(=O)OCCC(C)CCCC(C)=C"}, {"compound_id": 3432998, "pref_name": "TYLOPHORINE 2-HYDROXYSUCCINIC ACID SALT", "inchikey": "TWYMIIDBMKEYEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO4.C4H6O5/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;5-2(4(8)9)1-3(6)7/h9-12,14H,5-8,13H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)", "smiles": "COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(CC(=O)O)C(=O)O"}, {"compound_id": 3460851, "pref_name": "(Z)-3-BROMO-4-(3-(4-FLUOROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)BUT-3-EN-2-ONE", "inchikey": "LEFYGPLMZMPVAC-WQRHYEAKSA-N", "inchi": "InChI=1S/C19H14BrFN2O/c1-13(24)18(20)11-15-12-23(17-5-3-2-4-6-17)22-19(15)14-7-9-16(21)10-8-14/h2-12H,1H3/b18-11-", "smiles": "CC(=O)\\C(=C\\c1cn(nc1c2ccc(F)cc2)c3ccccc3)\\Br"}, {"compound_id": 3441068, "pref_name": "1-CYCLOHEXYL-2-(NITROMETHYLENE)IMIDAZOLIDINE", "inchikey": "CQXMYCPCVIENPL-CSKARUKUSA-N", "inchi": "InChI=1S/C10H17N3O2/c14-13(15)8-10-11-6-7-12(10)9-4-2-1-3-5-9/h8-9,11H,1-7H2/b10-8+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1C2CCCCC2"}, {"compound_id": 3257222, "pref_name": "4-BROMOMANDELIC ACID", "inchikey": "BHZBRPQOYFDTAB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)", "smiles": "O=C(O)C(O)C1=CC=C(Br)C=C1"}, {"compound_id": 3255565, "pref_name": "IODOTRIMETHYLSILANE", "inchikey": "CSRZQMIRAZTJOY-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9ISi/c1-5(2,3)4/h1-3H3", "smiles": "I[Si](C)(C)C"}, {"compound_id": 3192971, "pref_name": "(-)-BETA-BOURBONENE", "inchikey": "YIRAHEODBQONHI-ZQNQSHIBSA-N", "inchi": "InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13?,14+,15-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2([C@H]1[C@@H]3[C@H]2CCC3=C)C"}, {"compound_id": 3227299, "pref_name": "2-PIPERIDINOBENZONITRILE", "inchikey": "MEBVSLLKZSAIGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2/c13-10-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2", "smiles": "N#Cc1ccccc1N1CCCCC1"}, {"compound_id": 3430984, "pref_name": "COMMUNESIN B", "inchikey": "XZFSMUXVAYCHFO-RPCCRITPSA-N", "inchi": "InChI=1S/C32H36N4O2/c1-5-6-7-15-24(37)35-18-16-31-21-12-8-9-13-22(21)33-28-32(31)17-19-36(29(31)35)26(27-30(2,3)38-27)20-11-10-14-23(25(20)32)34(28)4/h5-15,26-29,33H,16-19H2,1-4H3/b6-5+,15-7+/t26-,27+,28+,29+,31-,32-/m0/s1", "smiles": "C\\C=C\\C=C\\C(=O)N1CC[C@]23[C@H]1N4CC[C@]25[C@H](Nc6ccccc36)N(C)c7cccc([C@H]4[C@H]8OC8(C)C)c57"}, {"compound_id": 3454127, "pref_name": "3-(ALLYLOXYMETHYL)-N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "HEEWQSBRRNFXKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4O6S2/c1-4-6-25-9-10-5-7-26-13(10)27(21,22)19-15(20)18-14-16-11(23-2)8-12(17-14)24-3/h4-5,7-8H,1,6,9H2,2-3H3,(H2,16,17,18,19,20)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCC=C)n1"}, {"compound_id": 3239385, "pref_name": "NONYL DECANOATE", "inchikey": "JZHKSJXMXQZMCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-3-5-7-9-11-13-15-17-19(20)21-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)CCCCCCCCC"}, {"compound_id": 3206802, "pref_name": "1-METHOXY-4-METHYLBENZENE", "inchikey": "CHLICZRVGGXEOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3", "smiles": "COc1ccc(C)cc1"}, {"compound_id": 3206656, "pref_name": "ETICYCLIDINE", "inchikey": "IFYLVUHLOOCYBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N/c1-2-15-14(11-7-4-8-12-14)13-9-5-3-6-10-13/h3,5-6,9-10,15H,2,4,7-8,11-12H2,1H3", "smiles": "CCNC1(CCCCC1)C1=CC=CC=C1"}, {"compound_id": 3446448, "pref_name": "4-(7-CHLORO-4-PHENYL-1,8-NAPHTHYRIDIN-2-YL)MORPHOLINE", "inchikey": "XPBMAEDOYXEOAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN3O/c19-16-7-6-14-15(13-4-2-1-3-5-13)12-17(21-18(14)20-16)22-8-10-23-11-9-22/h1-7,12H,8-11H2", "smiles": "Clc1ccc2c(cc(nc2n1)N3CCOCC3)c4ccccc4"}, {"compound_id": 3242782, "pref_name": "C14 ALCOHOL, 5 EO, 5 PO", "inchikey": "CULJNPMAWRRWKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H80O11/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-45-30-35(2)47-32-37(4)49-34-39(6)50-33-38(5)48-31-36(3)46-29-28-44-27-26-43-25-24-42-23-22-41-21-19-40/h35-40H,7-34H2,1-6H3", "smiles": "CCCCCCCCCCCCCCOCC(C)OCC(C)OCC(OCC(C)OCC(C)OCCOCCOCCOCCOCCO)C"}, {"compound_id": 3445249, "pref_name": "N-OCTANOIC ACID 3,3-DIETHYL-4,5-DIHYDRO-2-OXOFURAN-5YLETHYL ESTER", "inchikey": "SCGIUXIWMFXILQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O4/c1-4-7-8-9-10-11-16(19)21-13-12-15-14-18(5-2,6-3)17(20)22-15/h15H,4-14H2,1-3H3", "smiles": "CCCCCCCC(=O)OCCC1CC(CC)(CC)C(=O)O1"}, {"compound_id": 3456928, "pref_name": "5-(METHOXY(2-(((1-P-TOLYLETHYLIDENE)HYDRAZONO)METHYL)PHENYL)METHYL)-3-METHYLISOXAZOLE", "inchikey": "QWOJPXMXGTWJLG-ZYYGRNHMSA-N", "inchi": "InChI=1S/C22H23N3O2/c1-15-9-11-18(12-10-15)17(3)24-23-14-19-7-5-6-8-20(19)22(26-4)21-13-16(2)25-27-21/h5-14,22H,1-4H3/b23-14+,24-17+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3ccc(C)cc3"}, {"compound_id": 2324503, "pref_name": "BAY1436032", "inchikey": "RNMAUIMMNAHKQR-QFBILLFUSA-N", "inchi": "InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1", "smiles": "C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1"}, {"compound_id": 3211260, "pref_name": "1-[2,4-BIS(1-METHYLETHYL)PHENYL]ETHAN-1-ONE", "inchikey": "XOPUXCIYHBVIAW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O/c1-9(2)12-6-7-13(11(5)15)14(8-12)10(3)4/h6-10H,1-5H3", "smiles": "O=C(C1=CC=C(C=C1C(C)C)C(C)C)C"}, {"compound_id": 3460300, "pref_name": "1-(BIPHENYL-4-YL)-2-(2-METHYL-1H-IMIDAZOL-1-YL)ETHANONE", "inchikey": "GPSOPQXEZCQWKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O/c1-14-19-11-12-20(14)13-18(21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-12H,13H2,1H3", "smiles": "Cc1nccn1CC(=O)c2ccc(cc2)c3ccccc3"}, {"compound_id": 3460360, "pref_name": "2-(9-ETHYL-9H-CARBAZOL-3-YLAMINO)-2-OXOETHYL 4-ETHYLPIPERAZINE-1-CARBODITHIOATE", "inchikey": "XVMQFWXHRPVBEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4OS2/c1-3-25-11-13-26(14-12-25)23(29)30-16-22(28)24-17-9-10-21-19(15-17)18-7-5-6-8-20(18)27(21)4-2/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,24,28)", "smiles": "CCN1CCN(CC1)C(=S)SCC(=O)Nc2ccc3c(c2)c4ccccc4n3CC"}, {"compound_id": 3201182, "pref_name": "1,2-DIBROMO-1-CHLORO-1,2,2-TRIFLUOROETHANE", "inchikey": "OVZATIUQXBLIQT-UHFFFAOYSA-N", "inchi": "InChI=1/C2Br2ClF3/c3-1(5,6)2(4,7)8", "smiles": "FC(F)(Br)C(F)(Cl)Br"}, {"compound_id": 2127043, "pref_name": "IOMAZENIL", "inchikey": "FRIZVHMAECRUBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3", "smiles": "CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2"}, {"compound_id": 3229383, "pref_name": "NAPHTHALAZINE", "inchikey": "QBEFRSDYCFCLQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N2/c1-3-13-21-17(7-1)9-5-11-19(21)15-23-24-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-16H/b23-15+,24-16+", "smiles": "C(=NN=Cc1c2ccccc2ccc1)/c1cccc2c1cccc2"}, {"compound_id": 3245938, "pref_name": "DODECANE-1-SULPHONYL CHLORIDE", "inchikey": "PBULHKIPTBIZHO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3", "smiles": "O=S(=O)(Cl)CCCCCCCCCCCC"}, {"compound_id": 3217021, "pref_name": "ISO SILDENAFIL", "inchikey": "AEHJOHLAUWUPQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(25-27(17)4)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)", "smiles": "CCCC1=C2C(=NN1C)C(=O)N=C(N2)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC"}, {"compound_id": 3212610, "pref_name": "5-HEXENYL ISOTHIOCYANATE", "inchikey": "WRFHVMFZOJHYGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NS/c1-2-3-4-5-6-8-7-9/h2H,1,3-6H2", "smiles": "C=CCCCCN=C=S"}, {"compound_id": 3248966, "pref_name": "BENDIOCARB", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)", "smiles": "CNC(=O)Oc1cccc2OC(C)(C)Oc12"}, {"compound_id": 3205573, "pref_name": "ISOPROPYL L-METHIONATE HYDROCHLORIDE", "inchikey": "ONXXRAMAPIOLSS-FJXQXJEOSA-N", "inchi": "InChI=1S/C8H17NO2S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1", "smiles": "Cl.CSCCC(N)C(=O)OC(C)C"}, {"compound_id": 3231209, "pref_name": "SODIUM 8-[(2-HYDROXY-1-NAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "KLDJASJUZOFMPP-UHFFFAOYSA-M", "inchi": "InChI=1/C20H14N2O4S.Na/c23-19-11-9-13-4-1-2-6-16(13)20(19)22-21-18-7-3-5-14-8-10-15(12-17(14)18)27(24,25)26;/h1-12,23H,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=2C=CC=C(N=NC3=C(O)C=CC=4C=CC=CC43)C2C1"}, {"compound_id": 3427977, "pref_name": "(2R,3S,4R,5R)-2-(AZIDOMETHYL)-5-(5-BROMO-4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "FWELCOVBAZVDFP-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H10BrClN6O3/c12-4-2-19(10-6(4)9(13)15-3-16-10)11-8(21)7(20)5(22-11)1-17-18-14/h2-3,5,7-8,11,20-21H,1H2/t5-,7-,8-,11-/m1/s1", "smiles": "O[C@@H]1[C@@H](CN=[N+]=[N-])O[C@H]([C@@H]1O)n2cc(Br)c3c(Cl)ncnc23"}, {"compound_id": 3226533, "pref_name": "CHLORO(PHENYL)ACETIC ACID", "inchikey": "QKSGIGXOKHZCQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7ClO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)", "smiles": "O=C(O)C(Cl)C=1C=CC=CC1"}, {"compound_id": 3451250, "pref_name": "1-(2-METHOXYPHENYL)-4-HYDROXY-3-(HYDROXYMETHYL)-6,7-DIMETHOXYNAPHTHALENE-2-CARBOXYLIC ACID LACTONE", "inchikey": "VEURPDKIJJILSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O6/c1-24-15-7-5-4-6-11(15)18-12-8-16(25-2)17(26-3)9-13(12)20(22)14-10-27-21(23)19(14)18/h4-9,22H,10H2,1-3H3", "smiles": "COc1cc2c(O)c3COC(=O)c3c(c4ccccc4OC)c2cc1OC"}, {"compound_id": 3443874, "pref_name": "9-FLUORO-2,3-DIHYDRO-6-[3-(4-AMINO-4,5-DIHYDRO-1-(3-OXOBUTYL)-5-SULFANYLENE-1H-1,2,4-TRIAZOL-3-YL)]-3-METHYL-10-(4-METHYLPIPERAZIN-1-Y)-[1,4]OXAZINO[2,3,4-IJ]QUINOLIN-7-ONE", "inchikey": "VXHVDQSELSFNBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28FN7O3S/c1-13-12-34-21-18-15(10-17(24)19(21)28-8-6-27(3)7-9-28)20(33)16(11-29(13)18)22-26-30(5-4-14(2)32)23(35)31(22)25/h10-11,13H,4-9,12,25H2,1-3H3", "smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C5=NN(CCC(=O)C)C(=S)N5N"}, {"compound_id": 3236751, "pref_name": "2,5-DIHYDROXYBENZONITRILE", "inchikey": "APGLXTXFTYAQKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO2/c8-4-5-3-6(9)1-2-7(5)10/h1-3,9-10H", "smiles": "Oc1cc(C#N)c(O)cc1"}, {"compound_id": 3454148, "pref_name": "N2-TERT-BUTYL-N3-(5-CHLORO-2-METHYLPHENYL)-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "HPMAPLVHEFDXHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN4O2/c1-10-7-8-13(20)9-14(10)23-17(25)15-16(18(26)24-19(4,5)6)22-12(3)11(2)21-15/h7-9H,1-6H3,(H,23,25)(H,24,26)", "smiles": "Cc1ccc(Cl)cc1NC(=O)c2nc(C)c(C)nc2C(=O)NC(C)(C)C"}, {"compound_id": 3246148, "pref_name": "DICHLORO-1,3,5-TRIAZINETRIONE", "inchikey": "CEJLBZWIKQJOAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)", "smiles": "[K+].ClN1C(=O)[N-]C(=O)N(Cl)C1=O"}, {"compound_id": 3459591, "pref_name": "1-{[(2,6-DICHLOROPHENYL)-3-(FURAN-2-YL)]METHYLENE}-1,3-DIHYDRO-INDOL-2-ONE", "inchikey": "QWBVGQSWIOWZLL-KAMYIIQDSA-N", "inchi": "InChI=1S/C19H11Cl2NO2/c20-15-7-3-8-16(21)18(15)22-17-9-2-1-6-13(17)14(19(22)23)11-12-5-4-10-24-12/h1-11H/b14-11-", "smiles": "Clc1cccc(Cl)c1N2C(=O)\\C(=C/c3occc3)\\c4ccccc24"}, {"compound_id": 3454629, "pref_name": "N-(2-BENZYL-3-(4-CHLOROPHENYL)-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-4-CHLOROANILINE", "inchikey": "JOUDFGZSBCPACA-DARPEHSRSA-N", "inchi": "InChI=1S/C21H15Cl2N3S/c22-17-8-6-16(7-9-17)20-25-21(24-19-12-10-18(23)11-13-19)27-26(20)14-15-4-2-1-3-5-15/h1-13H,14H2/b24-21+", "smiles": "Clc1ccc(cc1)\\N=C/2\\SN(Cc3ccccc3)C(=N2)c4ccc(Cl)cc4"}, {"compound_id": 3241063, "pref_name": "TRIBUTYLTIN UNDECYLENATE", "inchikey": "KZURGOINEWGQDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23O.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12;3*1-3-4-2;/h2-11H2,1H3;3*1,3-4H2,2H3;/q-1;;;;+1", "smiles": "CCCCCCCCCCC[O]|[Sn](CCCC)(CCCC)CCCC"}, {"compound_id": 3202615, "pref_name": "PHENOL, 2,6-BIS[[BIS(2-HYDROXYETHYL)AMINO]METHYL]-4-DODECYL-", "inchikey": "OULHAICTILGDPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-25-21-26(23-29(13-17-31)14-18-32)28(35)27(22-25)24-30(15-19-33)16-20-34/h21-22,31-35H,2-20,23-24H2,1H3", "smiles": "CCCCCCCCCCCCc1cc(CN(CCO)CCO)c(O)c(CN(CCO)CCO)c1"}, {"compound_id": 3226278, "pref_name": "2-THIOPHENECARBOXYLIC ACID, 3-AMINO-, METHYL ESTER", "inchikey": "TWEQNZZOOFKOER-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,7H2,1H3", "smiles": "COC(=O)c1c(N)ccs1"}, {"compound_id": 2125796, "pref_name": "ANAMORELIN HYDROCHLORIDE", "inchikey": "VFYAEUWJFGTGGO-GHTUPXNNSA-N", "inchi": "InChI=1S/C31H42N6O3.ClH/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22;/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39);1H/t26-,31-;/m1./s1", "smiles": "CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1.Cl"}, {"compound_id": 2319103, "pref_name": "CYCLOPENTHIAZIDE", "inchikey": "BKYKPTRYDKTTJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O"}, {"compound_id": 3242315, "pref_name": "1,10-PHENANTHROLINE, 4,7-DIPHENYL-", "inchikey": "DHDHJYNTEFLIHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H", "smiles": "c1ccc(cc1)c1ccnc2c1ccc1c(ccnc21)c1ccccc1"}, {"compound_id": 3253191, "pref_name": "2-PROPENAMIDE, POLYMER WITH ETHENYLBENZENE", "inchikey": "KMNONFBDPKFXOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8.C3H5NO/c1-2-8-6-4-3-5-7-8;1-2-3(4)5/h2-7H,1H2;2H,1H2,(H2,4,5)", "smiles": "OC(=N)C=C.C=CC1=CC=CC=C1"}, {"compound_id": 3438180, "pref_name": "4-(7-((E)-3-CARBOXY-3-HYDROXYACRYLOYL)-4-(4-FLUOROBENZYL)-1-OXO-1,4-DIHYDRONAPHTHALEN-2-YL)-2-HYDROXY-4-OXOBUT-2-ENOIC ACID", "inchikey": "WXWGMVWFUMTFAQ-STRHEEPSSA-N", "inchi": "InChI=1S/C25H17FO9/c26-15-4-1-12(2-5-15)7-14-9-18(20(28)11-22(30)25(34)35)23(31)17-8-13(3-6-16(14)17)19(27)10-21(29)24(32)33/h1-6,8-11,14,29-30H,7H2,(H,32,33)(H,34,35)/b21-10+,22-11-", "smiles": "OC(=O)\\C(=C/C(=O)c1ccc2C(Cc3ccc(F)cc3)C=C(C(=O)\\C=C(/O)\\C(=O)O)C(=O)c2c1)\\O"}, {"compound_id": 3221050, "pref_name": "ACLARUBICINS", "inchikey": "USZYSDMBJDPRIF-SVEJIMAYSA-N", "inchi": "InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18?,19?,20?,24?,27?,28-,29?,30?,31?,35-,39?,40?,42+/m0/s1", "smiles": "CC[C@@]1(O)C[C@H](OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC"}, {"compound_id": 3439309, "pref_name": "2-(3-((DIMETHYLAMINO)METHYL)-7-METHYLIMIDAZO[1,2-A]PYRIDIN-2-YL)PHENOL", "inchikey": "OLPLHKPOXOUIIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O/c1-12-8-9-20-14(11-19(2)3)17(18-16(20)10-12)13-6-4-5-7-15(13)21/h4-10,21H,11H2,1-3H3", "smiles": "CN(C)Cc1c(nc2cc(C)ccn12)c3ccccc3O"}, {"compound_id": 3451282, "pref_name": "N-(4-ACETAMIDOPHENYL)-2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)ACETAMIDE", "inchikey": "OFZCCGXBUXKZFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H44N8O2/c1-21-14-22(2)18-40(17-21)32-37-31(38-33(39-32)41-19-23(3)15-24(4)20-41)26-6-8-27(9-7-26)34-16-30(43)36-29-12-10-28(11-13-29)35-25(5)42/h6-13,21-24,34H,14-20H2,1-5H3,(H,35,42)(H,36,43)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4ccc(NC(=O)C)cc4)cc3)N5CC(C)CC(C)C5"}, {"compound_id": 3211033, "pref_name": "2-PHENYLINDAN", "inchikey": "PZZIWXQGJNDBRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-15/h1-9,15H,10-11H2", "smiles": "C1C(Cc2c1cccc2)c1ccccc1"}, {"compound_id": 3226940, "pref_name": "15-ACETYLDEOXYNIVALENOL", "inchikey": "IDGRYIRJIFKTAN-KLOHDQKESA-N", "inchi": "InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17?/m1/s1", "smiles": "CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)COC(=O)C"}, {"compound_id": 3200740, "pref_name": "DECYL DODECYL TRIMETHYLADIPATE", "inchikey": "CFMBRMRAFRPVRE-UHFFFAOYSA-N", "inchi": "InChI=1/C31H60O4/c1-6-8-10-12-14-16-17-19-20-22-26-34-29(32)25-24-28(3)31(4,5)30(33)35-27-23-21-18-15-13-11-9-7-2/h28H,6-27H2,1-5H3", "smiles": "O=C(OCCCCCCCCCCCC)CCC(C)C(C(=O)OCCCCCCCCCC)(C)C"}, {"compound_id": 3236525, "pref_name": "9-OCTADECENOIC ACID (9Z)-, HEXYL ESTER", "inchikey": "FIENEGBWDWHXGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24(25)26-23-21-8-6-4-2/h13-14H,3-12,15-23H2,1-2H3/b14-13-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OCCCCCC"}, {"compound_id": 3449394, "pref_name": "7BETA-ISOPROPYL-1ALPHA,10BETA-DIMETHYL-2,6,8,9-TETRAHYDRO-NAPHTHALEN-3-ONE", "inchikey": "NCHNAEUZABPVLT-ZOWXZIJZSA-N", "inchi": "InChI=1S/C15H24O/c1-10(2)12-5-6-15(4)11(3)7-14(16)9-13(15)8-12/h9-12H,5-8H2,1-4H3/t11-,12+,15-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2(C)[C@@H](C)CC(=O)C=C2C1"}, {"compound_id": 3251608, "pref_name": "VIOMYCIN", "inchikey": "GXFAIFRPOKBQRV-GHXCTMGLSA-N", "inchi": "InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1", "smiles": "NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)=CNC(N)=O)[C@H]1C[C@H](O)N=C(N)N1"}, {"compound_id": 3430752, "pref_name": "2-{3-[(DIETHYLAMINO)METHYL]BENZYL}-5,6-DIMETHOXY-2,3-DIHYDROINDEN-1-ONE ", "inchikey": "MDZMZBMFJIRMKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO3/c1-5-24(6-2)15-17-9-7-8-16(10-17)11-19-12-18-13-21(26-3)22(27-4)14-20(18)23(19)25/h7-10,13-14,19H,5-6,11-12,15H2,1-4H3", "smiles": "CCN(CC)Cc1cccc(CC2Cc3cc(OC)c(OC)cc3C2=O)c1"}, {"compound_id": 3428137, "pref_name": "EUGENYL ACETATE", "inchikey": "SCCDQYPEOIRVGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3", "smiles": "COc1cc(CC=C)ccc1OC(=O)C"}, {"compound_id": 3250841, "pref_name": "1H-IMIDAZOLE, 2-HEPTADECYL-", "inchikey": "YTWBFUCJVWKCCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20/h18-19H,2-17H2,1H3,(H,21,22)", "smiles": "CCCCCCCCCCCCCCCCCc1ncc[nH]1"}, {"compound_id": 3458430, "pref_name": "(4-BENZYLIDENE-2-METHYLOXAZOL-5(4H)-YLIDENE)-2-PHENYLHYDRAZONE", "inchikey": "LATCUHBVXITJBP-DKUVWEONSA-N", "inchi": "InChI=1S/C17H15N3O/c1-13-18-16(12-14-8-4-2-5-9-14)17(21-13)20-19-15-10-6-3-7-11-15/h2-12,19H,1H3/b16-12+,20-17-", "smiles": "CC1=N\\C(=C\\c2ccccc2)\\C(=N\\Nc3ccccc3)\\O1"}, {"compound_id": 3202344, "pref_name": "DIISOBUTYL FUMARATE", "inchikey": "RSRICHZMFPHXLE-AATRIKPKSA-N", "inchi": "InChI=1/C12H20O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3", "smiles": "CC(C)COC(=O)C=CC(=O)OCC(C)C"}, {"compound_id": 3451065, "pref_name": "(1R,2S,5S,6R,7R,9S,10S,11S,12S,13E)-13-[(BENZYLOXY)IMINO]-2,6,9,11-TETRAHYDROXY-1,5,10-TRIMETHYL-15-OXO-11-(PROPAN-2-YL)-8-OXATETRACYCLO[7.4.1.1^{7,10}.0^{2,7}]PENTADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "NLVNZOGYPDGMDP-MGBYNBLKSA-N", "inchi": "InChI=1S/C32H40N2O9/c1-18(2)31(40)24(42-25(36)21-12-9-15-33-21)22(34-41-16-20-10-7-6-8-11-20)27(4)17-30(39)28(31,5)26(37)32(43-30)23(35)19(3)13-14-29(27,32)38/h6-12,15,18-19,23-24,33,35,38-40H,13-14,16-17H2,1-5H3/b34-22-/t19-,23+,24-,27+,28-,29-,30-,31+,32-/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)\\C(=N\\OCc3ccccc3)\\[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)[C@@H](C)CC[C@]46O)C(=O)[C@]15C"}, {"compound_id": 3234753, "pref_name": "C.I. DISPERSE BLUE 79 (CL/METHOXY)", "inchikey": "VRTQJBZLCYJJCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)/b27-26+", "smiles": "COc1cc(N=Nc2c(cc(cc2Cl)[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CCOC(=O)C)CCOC(=O)C"}, {"compound_id": 3440327, "pref_name": "(E)-METHYL 2-(2-((3-(1-ACETYL-5-(2-BROMOPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "HPZQULLPVFEYGP-XIEYBQDHSA-N", "inchi": "InChI=1S/C29H27BrN2O5/c1-19(33)32-28(24-13-6-7-14-26(24)30)16-27(31-32)20-10-8-11-22(15-20)37-17-21-9-4-5-12-23(21)25(18-35-2)29(34)36-3/h4-15,18,28H,16-17H2,1-3H3/b25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C3=NN(C(C3)c4ccccc4Br)C(=O)C"}, {"compound_id": 3434972, "pref_name": "2-[(2-CHLOROPHENOXY)ACETOXY](METHYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "ZNILFOGCKFCFGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClO6P/c1-11(23(18)20-9-15(2,3)10-21-23)22-14(17)8-19-13-7-5-4-6-12(13)16/h4-7,11H,8-10H2,1-3H3", "smiles": "CC(OC(=O)COc1ccccc1Cl)P2(=O)OCC(C)(C)CO2"}, {"compound_id": 3429574, "pref_name": "3-{7-[(4-METHOXYBENZYL)METHYLAMINO]HEPTYLOXY}XANTHEN-9-ONE ", "inchikey": "LARYSHBOMUVFBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33NO4/c1-30(21-22-12-14-23(32-2)15-13-22)18-8-4-3-5-9-19-33-24-16-17-26-28(20-24)34-27-11-7-6-10-25(27)29(26)31/h6-7,10-17,20H,3-5,8-9,18-19,21H2,1-2H3", "smiles": "COc1ccc(CN(C)CCCCCCCOc2ccc3C(=O)c4ccccc4Oc3c2)cc1"}, {"compound_id": 3231504, "pref_name": "(Z)-N-(3-AMINOPROPYL)-9-OCTADECENAMIDE", "inchikey": "ZHNIMKDTJODGTK-KTKRTIGZSA-N", "inchi": "InChI=1/C21H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22/h9-10H,2-8,11-20,22H2,1H3,(H,23,24)", "smiles": "O=C(NCCCN)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3437373, "pref_name": "3-[2-(4-FLUORO-PHENYLAMINO)-ETHYL]-5,5-DIPHENYL-IMIDAZOLIDINE-2,4-DIONE", "inchikey": "HKFRTLNEALWJIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20FN3O2/c24-19-11-13-20(14-12-19)25-15-16-27-21(28)23(26-22(27)29,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,25H,15-16H2,(H,26,29)", "smiles": "Fc1ccc(NCCN2C(=O)NC(C2=O)(c3ccccc3)c4ccccc4)cc1"}, {"compound_id": 3214743, "pref_name": "METHANONE, PHENYL-2-PYRIDINYL-, OXIME", "inchikey": "RSJDEVMJZLLAHS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10N2O/c15-14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9,15H", "smiles": "ON=C(C1=NC=CC=C1)C=2C=CC=CC2"}, {"compound_id": 3231621, "pref_name": "OCTADECANOIC ACID, 2-[2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHOXY]ETHYL ESTER", "inchikey": "SBKDIDITONHJHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)32-25-24-31-23-22-30-21-20-29-19-18-27/h27H,2-25H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCO"}, {"compound_id": 3221589, "pref_name": "1-(2-FURYL)PROPANE-1,2-DIONE", "inchikey": "JXZJRYDTSDCGLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3", "smiles": "CC(=O)C(=O)c1ccco1"}, {"compound_id": 3439879, "pref_name": "3-METHYL-1-PHENYL-4-(THIOPHEN-2-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-6-THIOL", "inchikey": "LSHGMQYFTFCWMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4S2/c1-10-13-14(12-8-5-9-22-12)17-16(21)18-15(13)20(19-10)11-6-3-2-4-7-11/h2-9H,1H3,(H,17,18,21)", "smiles": "Cc1nn(c2ccccc2)c3nc(S)nc(c4cccs4)c13"}, {"compound_id": 3247522, "pref_name": "HEXANEDIOIC ACID, OXIRANYLMETHYL ESTER", "inchikey": "ACVCIJWFRHNPBF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O5/c10-8(11)3-1-2-4-9(12)14-6-7-5-13-7/h7H,1-6H2,(H,10,11)", "smiles": "O=C(O)CCCCC(=O)OCC1OC1"}, {"compound_id": 3216191, "pref_name": "MIKWELIANIN", "inchikey": "DUBCCGAQYVUYEU-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O"}, {"compound_id": 3433919, "pref_name": "(E)-4-ETHOXY-3-METHYL-4-OXOBUT-2-EN-2-YL 2-CHLORO-5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)BENZOATE", "inchikey": "NVTIPNRZTYJQQT-VAWYXSNFSA-N", "inchi": "InChI=1S/C21H17Cl2F3O5/c1-4-29-19(27)11(2)12(3)30-20(28)15-10-14(6-7-16(15)22)31-18-8-5-13(9-17(18)23)21(24,25)26/h5-10H,4H2,1-3H3/b12-11+", "smiles": "CCOC(=O)\\C(=C(/C)\\OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl)\\C"}, {"compound_id": 3250651, "pref_name": "NSC293112", "inchikey": "UUOFEGCVQGJQAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O4/c1-8-4-5-10-9(2)14(17)18-12(10)13-15(3,19-13)7-6-11(8)16/h10,12-13H,1-2,4-7H2,3H3", "smiles": "CC12CCC(=O)C(=C)CCC3C(OC(=O)C3=C)C1O2"}, {"compound_id": 3258007, "pref_name": "(3R,4R,5R)-4-BENZYLOXY-5-[(1R)-I ,2-DIBENZYLOXYETHYL] TETRAHYDROFURAN-2,3-DIOL", "inchikey": "ZEJKXJXUVQVSEA-OGJKZRMOSA-N", "inchi": "InChI=1S/C27H30O6/c28-24-26(32-18-22-14-8-3-9-15-22)25(33-27(24)29)23(31-17-21-12-6-2-7-13-21)19-30-16-20-10-4-1-5-11-20/h1-15,23-29H,16-19H2/t23-,24-,25-,26-,27?/m1/s1", "smiles": "OC1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O"}, {"compound_id": 3434797, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL 3-BROMOBENZOATE", "inchikey": "XUYUSOBYGUFMNX-PLMTUMEDSA-N", "inchi": "InChI=1S/C21H19BrO5/c1-12-16(26-19(23)13-4-3-5-15(22)10-13)6-8-21(2)17(12)20(24)27-18(21)14-7-9-25-11-14/h3-5,7,9-11,16,18H,6,8H2,1-2H3/t16-,18+,21-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)c4cccc(Br)c4"}, {"compound_id": 3236838, "pref_name": "DILAURYL SUCCINATE", "inchikey": "JBJMZCVEBLDYCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCC"}, {"compound_id": 3207026, "pref_name": "2-PROPENOIC ACID, EICOSYL ESTER", "inchikey": "NGYRYRBDIPYKTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23(24)4-2/h4H,2-3,5-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3223963, "pref_name": "(5-ETHYL-2,2-DIMETHYL-1,3-DIOXAN-5-YL)METHYL ACRYLATE", "inchikey": "WVGMRRVFEUTSKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O4/c1-5-10(13)14-7-12(6-2)8-15-11(3,4)16-9-12/h5H,1,6-9H2,2-4H3", "smiles": "CCC1(COC(=O)C=C)COC(C)(C)OC1"}, {"compound_id": 3432238, "pref_name": "2-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(PYRIDIN-4-YL)-1,3,4-OXADIAZOLE ", "inchikey": "MITPHGWLWUXYQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N5OS/c1-2-4-12-11(3-1)17-13(18-12)9-22-15-20-19-14(21-15)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)", "smiles": "C(Sc1oc(nn1)c2ccncc2)c3nc4ccccc4[nH]3"}, {"compound_id": 3246580, "pref_name": "ETHYL TRANS-3-(2,2-DICHLOROVINYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE", "inchikey": "QPTWKDNRYCGMJM-SVRRBLITSA-N", "inchi": "InChI=1S/C10H14Cl2O2/c1-4-14-9(13)8-6(5-7(11)12)10(8,2)3/h5-6,8H,4H2,1-3H3/t6-,8+/m1/s1", "smiles": "CCOC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C"}, {"compound_id": 3445589, "pref_name": "6,8-DIBROMO-3-(5-METHOXYBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "CHPBCSAAGBLFKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13Br2N3O2S/c1-29-14-7-8-18-17(11-14)25-22(30-18)27-20(12-5-3-2-4-6-12)26-19-15(21(27)28)9-13(23)10-16(19)24/h2-11H,1H3", "smiles": "COc1ccc2sc(nc2c1)N3C(=O)c4cc(Br)cc(Br)c4N=C3c5ccccc5"}, {"compound_id": 3427285, "pref_name": "1-(4-METHOXYPHENYL)PIPERAZINE ", "inchikey": "MRDGZSKYFPGAKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-14-11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3", "smiles": "COc1ccc(cc1)N2CCNCC2"}, {"compound_id": 3239114, "pref_name": "1-PROPANAMINE, 3-(TETRADECYLOXY)-", "inchikey": "XIFDDGOEJJEZBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18/h2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCOCCCN"}, {"compound_id": 3200558, "pref_name": "1H,1H-PERFLUORONONYLAMINE", "inchikey": "IHVFAVFXCUPMEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4F17N/c10-2(11,1-27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h1,27H2", "smiles": "NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3262143, "pref_name": "BETIATIDE", "inchikey": "VDPYMEBVIDZKMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O6S/c19-11(16-6-12(20)18-8-14(22)23)7-17-13(21)9-25-15(24)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,19)(H,17,21)(H,18,20)(H,22,23)", "smiles": "O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1"}, {"compound_id": 3250661, "pref_name": "2,4-DIAMINO-5,6-DIHYDRO-6,6-DIMETHYL-5-(4-METHOXYPHENYL)-S-TRIAZINE", "inchikey": "KLCSZLKQTXQCTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N5O/c1-12(2)16-10(13)15-11(14)17(12)8-4-6-9(18-3)7-5-8/h4-7H,1-3H3,(H4,13,14,15,16)", "smiles": "COc1ccc(cc1)N2C(=NC(=NC2(C)C)N)N"}, {"compound_id": 3203930, "pref_name": "SORBITAN, TRI-10-UNDECENOATE", "inchikey": "WQLFZTYACWPFGS-UDKDVIIMSA-N", "inchi": "InChI=1S/C39H66O8/c1-4-7-10-13-16-19-22-25-28-35(41)45-33(31-40)38-39(47-37(43)30-27-24-21-18-15-12-9-6-3)34(32-44-38)46-36(42)29-26-23-20-17-14-11-8-5-2/h4-6,33-34,38-40H,1-3,7-32H2/t33-,34+,38-,39-/m1/s1", "smiles": "OC[C@@H](OC(=O)CCCCCCCCC=C)[C@H]1OC[C@H](OC(=O)CCCCCCCCC=C)[C@H]1OC(=O)CCCCCCCCC=C"}, {"compound_id": 3199412, "pref_name": "2-[2-HYDROXY-4-[2-HYDROXY-3-(PROPAN-2-YLAMINO)PROPOXY]PHENYL]ACETAMIDE  (ATENOLOL MET 10 - 282)", "inchikey": "CGWFELPGBKEMSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-4-3-10(5-14(15)19)13(18)6-12/h3-4,6,9,11,16-18H,5,7-8H2,1-2H3,(H2,15,19)", "smiles": "O(c1ccc(CC(N)=O)c(O)c1)CC(CNC(C)C)O"}, {"compound_id": 3236920, "pref_name": "7,8-DIMETHOXY-1,3-DIHYDRO-2H-3-BENZAZEPIN-2-ONE", "inchikey": "CPNZASIAJKSBBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h3-6H,7H2,1-2H3,(H,13,14)", "smiles": "COc1cc2CC(=O)NC=Cc2cc1OC"}, {"compound_id": 3255422, "pref_name": "2-(2-PYRIDYLAZO)-4-SULPHO-1-NAPHTHYL PIVALATE", "inchikey": "AIOACQSIUYJNGF-UHFFFAOYSA-N", "inchi": "InChI=1/C20H19N3O5S/c1-20(2,3)19(24)28-18-14-9-5-4-8-13(14)16(29(25,26)27)12-15(18)22-23-17-10-6-7-11-21-17/h4-12H,1-3H3,(H,25,26,27)", "smiles": "O=C(OC1=C(N=NC2=NC=CC=C2)C=C(C=3C=CC=CC13)S(=O)(=O)O)C(C)(C)C"}, {"compound_id": 3259037, "pref_name": "1-VINYLHEXYL HEXANOATE", "inchikey": "NZGQZMCGLBFVDE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-4-7-9-11-13(6-3)16-14(15)12-10-8-5-2/h6,13H,3-5,7-12H2,1-2H3", "smiles": "O=C(OC(C=C)CCCCC)CCCCC"}, {"compound_id": 3432649, "pref_name": "(+)-CITRONELLOL", "inchikey": "QMVPMAAFGQKVCJ-SNVBAGLBSA-N", "inchi": "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1", "smiles": "C[C@@H](CCO)CCC=C(C)C"}, {"compound_id": 3231920, "pref_name": "ETHYL 4-HYDROXYCYCLOHEXANECARBOXYLATE", "inchikey": "BZKQJSLASWRDNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8,10H,2-6H2,1H3/t7-,8-", "smiles": "CCOC(=O)C1CCC(O)CC1"}, {"compound_id": 3249325, "pref_name": "CHLORO[(DICHLOROPHENYL)METHYL]METHYLBENZENE", "inchikey": "YCYYKQAOEBEMPG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11Cl3/c15-12-8-4-7-11(14(12)17)9-13(16)10-5-2-1-3-6-10/h1-8,13H,9H2", "smiles": "ClC1=CC=CC(=C1Cl)CC(Cl)C=2C=CC=CC2"}, {"compound_id": 3208201, "pref_name": "2-BROMOACETOPHENONE", "inchikey": "LIGACIXOYTUXAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "BrCC(=O)c1ccccc1"}, {"compound_id": 3253325, "pref_name": "17\u00df-HYDROXYESTR-4-EN-3-ONE 17-[3-[4-(HEXYLOXY)PHENYL]PROPIONATE]", "inchikey": "PQKRYXHYWWQULJ-JMKYFRMNSA-N", "inchi": "InChI=1/C33H46O4/c1-3-4-5-6-21-36-26-12-7-23(8-13-26)9-18-32(35)37-31-17-16-30-29-14-10-24-22-25(34)11-15-27(24)28(29)19-20-33(30,31)2/h7-8,12-13,22,27-31H,3-6,9-11,14-21H2,1-2H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C)CCC5=CC=C(OCCCCCC)C=C5"}, {"compound_id": 3195473, "pref_name": "1,1-DIMETHYLETHYL (((2,4,6-TRIMETHYLPHENYL)SULPHONYL)OXY)CARBAMATE", "inchikey": "WVMDSNGINQNHLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO5S/c1-9-7-10(2)12(11(3)8-9)21(17,18)20-15-13(16)19-14(4,5)6/h7-8H,1-6H3,(H,15,16)", "smiles": "Cc1cc(C)c(c(C)c1)S(=O)(=O)ONC(=O)OC(C)(C)C"}, {"compound_id": 3210091, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-DIAMINO-4,5-DIHYDROXY-, METHYLATED", "inchikey": "RCXRKILASXYMGJ-BEBNZLKISA-N", "inchi": "InChI=1S/C16H16N2O4/c1-5-3-7-9(16(22)13(5)18)15(21)11-10(14(7)20)8(19)4-6(2)12(11)17/h3-4,7,9,13,19H,17-18H2,1-2H3/t7?,9-,13+/m0/s1", "smiles": "CC1=CC2=C(O)c3c(O)cc(C)c(N)c3C(=O)[C@H]2C(=O)[C@@H]1N"}, {"compound_id": 3199548, "pref_name": "CALCIUM BIS(DIHYDROGENORTHOPHOSPHATE)", "inchikey": "YYRMJZQKEFZXMX-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2", "smiles": "[Ca++].OP(O)([O-])=O.OP(O)([O-])=O"}, {"compound_id": 3218090, "pref_name": "HYDROXYKYNURENINE", "inchikey": "VCKPUUFAIGNJHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)", "smiles": "C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N"}, {"compound_id": 3235873, "pref_name": "PROPYL BENZOATE", "inchikey": "UDEWPOVQBGFNGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "smiles": "CCCOC(=O)c1ccccc1"}, {"compound_id": 3195686, "pref_name": "2-PROPANAMINE, N-METHYL-", "inchikey": "GPASKFIFXOCRNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N/c1-4(2)5-3/h1-3H3", "smiles": "CN=C(C)C"}, {"compound_id": 3438648, "pref_name": "6-CHLORO-N2,N4-BIS(4-CHLOROPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "QFXLZCCVKGLOAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl3N5/c16-9-1-5-11(6-2-9)19-14-21-13(18)22-15(23-14)20-12-7-3-10(17)4-8-12/h1-8H,(H2,19,20,21,22,23)", "smiles": "Clc1ccc(Nc2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)cc1"}, {"compound_id": 3215301, "pref_name": "CYCLOOCTENE, (1Z)-", "inchikey": "URYYVOIYTNXXBN-UPHRSURJSA-N", "inchi": "InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2/b2-1-", "smiles": "C1CCCC=C/CC1"}, {"compound_id": 3443850, "pref_name": "3-(4'-CHLOROPHENYL)-1-[3-(4-METHOXYPHENYL)-3,4-DIHYDRO-2H-BENZO[E][1,3]OXAZINE-6-YL]-PROPENONE", "inchikey": "LKEUSNHBFYODAY-UUILKARUSA-N", "inchi": "InChI=1S/C24H20ClNO3/c1-28-22-10-8-21(9-11-22)26-15-19-14-18(5-13-24(19)29-16-26)23(27)12-4-17-2-6-20(25)7-3-17/h2-14H,15-16H2,1H3/b12-4+", "smiles": "COc1ccc(cc1)N2COc3ccc(cc3C2)C(=O)\\C=C\\c4ccc(Cl)cc4"}, {"compound_id": 3209489, "pref_name": "2,3-DICHLORO-1,3-BUTADIENE", "inchikey": "LIFLRQVHKGGNSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Cl2/c1-3(5)4(2)6/h1-2H2", "smiles": "ClC(=C)C(Cl)=C"}, {"compound_id": 3228407, "pref_name": "1,2,6-TRICHLORODIBENZOFURAN", "inchikey": "CYRZCBUWRUACKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-7-4-5-9-10(11(7)15)6-2-1-3-8(14)12(6)16-9/h1-5H", "smiles": "ClC1=C2OC3=CC=C(Cl)C(Cl)=C3C2=CC=C1"}, {"compound_id": 3193987, "pref_name": "1-PHENYLCYCLOPENTANECARBOXYLIC ACID", "inchikey": "RHPCYZLXNNRRMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)", "smiles": "OC(=O)C1(CCCC1)c1ccccc1"}, {"compound_id": 3459704, "pref_name": "N'-(3,4-DIHYDROXYBENZYLIDENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "GLIIPAYOVIBZIF-OPEKNORGSA-N", "inchi": "InChI=1S/C20H15F3N4O3/c21-20(22,23)13-3-1-4-14(10-13)26-18-15(5-2-8-24-18)19(30)27-25-11-12-6-7-16(28)17(29)9-12/h1-11,28-29H,(H,24,26)(H,27,30)/b25-11+", "smiles": "Oc1ccc(\\C=N\\NC(=O)c2cccnc2Nc3cccc(c3)C(F)(F)F)cc1O"}, {"compound_id": 3247988, "pref_name": "6,7-DIHYDRO-5H-CYCLOPENTA(B)PYRIDINE", "inchikey": "KRNSYSYRLQDHDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N/c1-3-7-4-2-6-9-8(7)5-1/h2,4,6H,1,3,5H2", "smiles": "C1Cc2c(C1)nccc2"}, {"compound_id": 3205734, "pref_name": "2-(2-BUTOXYETHOXY)ETHYL METHACRYLATE", "inchikey": "QGTBRAFPWNISIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-4-5-6-14-7-8-15-9-10-16-12(13)11(2)3/h2,4-10H2,1,3H3", "smiles": "CCCCOCCOCCOC(=O)C(C)=C"}, {"compound_id": 3255695, "pref_name": "1-(METHYLAMINO)PROPAN-2-OL", "inchikey": "AEKHFLDILSDXBL-UHFFFAOYSA-N", "inchi": "InChI=1/C4H11NO/c1-4(6)3-5-2/h4-6H,3H2,1-2H3", "smiles": "OC(C)CNC"}, {"compound_id": 3225095, "pref_name": "N,N-DIETHYL-2'-METHYLSPIRO[2H-1-BENZOPYRAN-2,3'-[3H]NAPHTHO[2,1-B]PYRAN]-7-AMINE", "inchikey": "REHJAYRQNDAEBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H25NO2/c1-4-27(5-2)21-12-10-20-14-15-26(29-25(20)17-21)18(3)16-23-22-9-7-6-8-19(22)11-13-24(23)28-26/h6-17H,4-5H2,1-3H3", "smiles": "O1C2=CC=C3C=CC=CC3=C2C=C(C)C14OC=5C=C(C=CC5C=C4)N(CC)CC"}, {"compound_id": 3452362, "pref_name": "4-(4-HYDROXYBENZYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "JNJBRPJSZLAGHU-ZDLGFXPLSA-N", "inchi": "InChI=1S/C17H11NO3/c19-12-7-5-11(6-8-12)10-18-15-9-16(20)17(21)14-4-2-1-3-13(14)15/h1-10,19H/b18-10-", "smiles": "Oc1ccc(\\C=N/C2=CC(=O)C(=O)c3ccccc23)cc1"}, {"compound_id": 3250211, "pref_name": "L-ANSERINE", "inchikey": "MYYIAHXIVFADCU-QMMMGPOBSA-N", "inchi": "InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1", "smiles": "CN1C=NC=C1CC(C(=O)O)NC(=O)CCN"}, {"compound_id": 3228917, "pref_name": "1-METHYL-3-OCTYLINDAN", "inchikey": "TZOILYATZQCBGS-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28/c1-3-4-5-6-7-8-11-16-14-15(2)17-12-9-10-13-18(16)17/h9-10,12-13,15-16H,3-8,11,14H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C(C)CC2CCCCCCCC"}, {"compound_id": 3204283, "pref_name": "BIS(2-HYDROXY-3-DECYLOXYPROPYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "NKDCGCAEPRFSGN-UHFFFAOYSA-M", "inchi": 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"inchi": "InChI=1S/C11H20O5/c1-2-3-4-5-9(13)6-11(15)16-8-10(14)7-12/h10,12,14H,2-8H2,1H3", "smiles": "OCC(O)COC(=O)CC(=O)CCCCC"}, {"compound_id": 3441647, "pref_name": "BENZENESULFONIC ACID 2-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER", "inchikey": "BFJWYHKLEZOSSZ-JZVMGXJFSA-N", "inchi": "InChI=1S/C35H31ClO11S/c1-40-29-13-21(14-30(41-2)33(29)42-3)31-23-15-27-28(46-19-45-27)16-24(23)32(25-18-44-34(37)35(25,31)36)43-17-20-9-7-8-12-26(20)47-48(38,39)22-10-5-4-6-11-22/h4-16,25,31-32H,17-19H2,1-3H3/t25-,31-,32+,35-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccccc5OS(=O)(=O)c6ccccc6)[C@H]7COC(=O)[C@]27Cl"}, {"compound_id": 2128046, "pref_name": "RIBOCICLIB", "inchikey": "RHXHGRAEPCAFML-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)", "smiles": "CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1"}, {"compound_id": 3204174, "pref_name": "BENZOIC ACID, 4-FLUORO-, ETHYL ESTER", "inchikey": "UMPRJGKLMUDRHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9FO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(F)cc1"}, {"compound_id": 3244729, "pref_name": "TAURULTAM", "inchikey": "RJGYJMFQWGPBGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O2S/c6-8(7)2-1-4-3-5-8/h4-5H,1-3H2", "smiles": "O=[S]1(=O)CCNCN1"}, {"compound_id": 3203857, "pref_name": "OCTADECANOIC ACID, C32-36-BRANCHED ALKYL ESTERS", "inchikey": "SAXKQSWQZQNNKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H104O2/c1-11-15-17-19-20-21-22-23-24-25-26-27-28-29-31-36-52(53)54-40-39-47(9)42-51(44(5)6)38-37-49(13-3)43-48(10)50(14-4)41-46(8)35-32-34-45(7)33-30-18-16-12-2/h44-51H,11-43H2,1-10H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCC(C)CC(CCC(CC)CC(C)C(CC)CC(C)CCCC(C)CCCCCC)C(C)C"}, {"compound_id": 3259486, "pref_name": "DECYL BENZOATE", "inchikey": "CUSUFTNOPPMGBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-12-15-19-17(18)16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3", "smiles": "CCCCCCCCCCOC(=O)c1ccccc1"}, {"compound_id": 3201256, "pref_name": "METHYL 4-METHYLBENZOATE", "inchikey": "QSSJZLPUHJDYKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3", "smiles": "COC(=O)c1ccc(C)cc1"}, {"compound_id": 3238429, "pref_name": "2,5-DIFLUOROTEREPHTHALIC ACID", "inchikey": "LWKOWFVDUSZDRA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14)", "smiles": "O=C(O)C1=CC(F)=C(C=C1F)C(=O)O"}, {"compound_id": 3214186, "pref_name": "2-ETHYL-2-[[2-(HYDROXYMETHYL)-2-[[2-(HYDROXYMETHYL)BUTOXY]METHYL]BUTOXY]METHYL]PROPANE-1,3-DIOL", "inchikey": "PRLKHYMOWYNKPG-UHFFFAOYSA-N", "inchi": "InChI=1/C17H36O6/c1-4-15(7-18)8-22-13-17(6-3,11-21)14-23-12-16(5-2,9-19)10-20/h15,18-21H,4-14H2,1-3H3", "smiles": "OCC(COCC(CO)(COCC(CO)(CO)CC)CC)CC"}, {"compound_id": 3458019, "pref_name": "6-(6,8-DIMETHOXY-2H-BENZO[E][1,3]OXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "ZXCIPHRVRNAZCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21NO5/c1-28-19-10-17-14-26(15-30-25(17)24(12-19)29-2)18-8-9-22-20(11-18)21(27)13-23(31-22)16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3", "smiles": "COc1cc2CN(COc2c(OC)c1)c3ccc4OC(=CC(=O)c4c3)c5ccccc5"}, {"compound_id": 3214177, "pref_name": "2-[[4-[(2-BROMOALLYL)(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-5-NITROBENZONITRILE", "inchikey": "GMDXUESJQCRDNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16BrN5O3/c1-13(19)12-23(8-9-25)16-4-2-15(3-5-16)21-22-18-7-6-17(24(26)27)10-14(18)11-20/h2-7,10,25H,1,8-9,12H2", "smiles": "N#CC1=CC(=CC=C1N=NC2=CC=C(C=C2)N(CC(Br)=C)CCO)[N+](=O)[O-]"}, {"compound_id": 3255263, "pref_name": "DIOCTADECYL MALATE", "inchikey": "PNSDHQDPDMOPCP-UHFFFAOYSA-N", 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"CN1CN(CN(C1=S)c1c(C)cc(C)cc1)C1CCCCC1"}, {"compound_id": 2124788, "pref_name": "NITROGLYCERIN", "inchikey": "SNIOPGDIGTZGOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2", "smiles": "O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]"}, {"compound_id": 2122947, "pref_name": "AMIFAMPRIDINE PHOSPHATE", "inchikey": "KAICRBBQCRKMPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3.H3O4P/c6-4-1-2-8-3-5(4)7;1-5(2,3)4/h1-3H,7H2,(H2,6,8);(H3,1,2,3,4)", "smiles": "Nc1ccncc1N.O=P(O)(O)O"}, {"compound_id": 3453600, "pref_name": "(Z)-3,4,5-TRIMETHOXY-N-(OXAZOLIDIN-2-YLIDENE)ANILINE", "inchikey": "DKCPSRXAUMUGKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O4/c1-15-9-6-8(14-12-13-4-5-18-12)7-10(16-2)11(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)", "smiles": "COc1cc(cc(OC)c1OC)\\N=C/2\\NCCO2"}, {"compound_id": 3206480, "pref_name": "1H-IMIDAZOLE, 4-METHYL-2-PHENYL-", "inchikey": "TYOXIFXYEIILLY-UHFFFAOYSA-N", "inchi": 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"N-[[(AMINOCARBONYL)AMINO]METHYL]ACRYLAMIDE", "inchikey": "AHFCYFDSTXEZKS-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9N3O2/c1-2-4(9)7-3-8-5(6)10/h2H,1,3H2,(H,7,9)(H3,6,8,10)", "smiles": "O=C(N)NCNC(=O)C=C"}, {"compound_id": 3193882, "pref_name": "3-[4-(4-FLUOROPHENYL)-5-(METHOXYMETHYL)-2,6-DI(PROPAN-2-YL)PYRIDIN-3-YL]PROP-2-ENAL", "inchikey": "HEGITGKZHDOFJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26FNO2/c1-14(2)21-18(7-6-12-25)20(16-8-10-17(23)11-9-16)19(13-26-5)22(24-21)15(3)4/h6-12,14-15H,13H2,1-5H3", "smiles": "COCc1c(nc(C(C)C)c(C=CC=O)c1-c1ccc(F)cc1)C(C)C"}, {"compound_id": 3459285, "pref_name": "4-BENZOYL-1-{[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETYL}THIOSEMICARBAZIDE", "inchikey": "LFRWVPKJJGXRPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N6O2S2/c31-20(26-28-23(33)25-22(32)18-12-6-2-7-13-18)16-34-24-29-27-21(17-10-4-1-5-11-17)30(24)19-14-8-3-9-15-19/h1-15H,16H2,(H,26,31)(H2,25,28,32,33)", "smiles": "O=C(CSc1nnc(c2ccccc2)n1c3ccccc3)NNC(=S)NC(=O)c4ccccc4"}, {"compound_id": 3206589, "pref_name": "BIS(2-ETHYLHEXYL) PHOSPHATE", "inchikey": "SEGLCEQVOFDUPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)", "smiles": "CCCCC(CC)COP(O)(=O)OCC(CC)CCCC"}, {"compound_id": 3204484, "pref_name": "(TRIMETHYLSILYL)ACETONITRILE", "inchikey": "WJKMUGYQMMXILX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11NSi/c1-7(2,3)5-4-6/h5H2,1-3H3", "smiles": "N#CC[Si](C)(C)C"}, {"compound_id": 3444688, "pref_name": "4-(4-BENZOYLOXY-2-BUTYNYLSELENO)-3-METHYLTHIOQUINOLINE", "inchikey": "NNBCCLAMVRKMIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO2SSe/c1-25-19-15-22-18-12-6-5-11-17(18)20(19)26-14-8-7-13-24-21(23)16-9-3-2-4-10-16/h2-6,9-12,15H,13-14H2,1H3", "smiles": "CSc1cnc2ccccc2c1[Se]CC#CCOC(=O)c3ccccc3"}, {"compound_id": 3259350, "pref_name": "TRICHLOROPHENYLSTANNANE", "inchikey": "UBOGEXSQACVGEC-UHFFFAOYSA-K", "inchi": "InChI=1/C6H5.3ClH.Sn/c1-2-4-6-5-3-1;;;;/h1-5H;3*1H;/q;;;;+3/p-3/rC6H5Cl3Sn/c7-10(8,9)6-4-2-1-3-5-6/h1-5H", "smiles": "Cl[Sn](Cl)(Cl)C=1C=CC=CC1"}, {"compound_id": 3195967, "pref_name": "3,3-DICHLORO-2-OXOINDOLINE-5-SULPHONYL CHLORIDE", "inchikey": "XXQVRYBFEWKZBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl3NO3S/c9-8(10)5-3-4(16(11,14)15)1-2-6(5)12-7(8)13/h1-3H,(H,12,13)", "smiles": "ClC1(Cl)C(=O)Nc2ccc(cc12)S(=O)(=O)Cl"}, {"compound_id": 3440066, "pref_name": "2-(4-BROMOPHENYLAMINO)-N'-(2-NITROBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "IULNLQDYZOHSFU-GIJQJNRQSA-N", "inchi": "InChI=1S/C15H13BrN4O3/c16-12-5-7-13(8-6-12)17-10-15(21)19-18-9-11-3-1-2-4-14(11)20(22)23/h1-9,17H,10H2,(H,19,21)/b18-9+", "smiles": "[O-][N+](=O)c1ccccc1\\C=N\\NC(=O)CNc2ccc(Br)cc2"}, {"compound_id": 3236305, "pref_name": "2,6-DICHLORO-4-METHYLNICOTINONITRILE", "inchikey": "LSPMHHJCDSFAAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2N2/c1-4-2-6(8)11-7(9)5(4)3-10/h2H,1H3", "smiles": "Cc1c(C#N)c(Cl)nc(Cl)c1"}, {"compound_id": 3232715, "pref_name": "[(7-CARBOXY-4-FORMYL-3,8-DIHYDROXY-1,6-DIMETHYL-11-OXO-11H-DIBENZO[B,E][1,4]DIOXEPIN-9-YL)METHYL] HYDROGEN FUMARATE", "inchikey": "VEGGRTFDFMUBPD-ONEGZZNKSA-N", "inchi": "InChI=1/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)", "smiles": "O=CC1=C(O)C=C(C=2C(=O)OC3=C(OC12)C(=C(C(=O)O)C(O)=C3COC(=O)C=CC(=O)O)C)C"}, {"compound_id": 3257208, "pref_name": "N-BENZYLOXYCARBONYL-L-GLUTAMIC ANHYDRIDE", "inchikey": "QPCWVANVMONZDQ-PMACEKPBSA-N", "inchi": "InChI=1/C26H28N2O11/c29-21(30)13-11-19(27-25(35)37-15-17-7-3-1-4-8-17)23(33)39-24(34)20(12-14-22(31)32)28-26(36)38-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,27,35)(H,28,36)(H,29,30)(H,31,32)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)OC(=O)C(NC(=O)OCC=2C=CC=CC2)CCC(=O)O)CCC(=O)O"}, {"compound_id": 3247297, "pref_name": "4-(DIMETHYLAMINO)-A,2-DIMETHYLPHENETHYLAMINE", "inchikey": "HFQMYSHATTXRTC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20N2/c1-9-7-12(14(3)4)6-5-11(9)8-10(2)13/h5-7,10H,8,13H2,1-4H3", "smiles": "NC(C)CC1=CC=C(C=C1C)N(C)C"}, {"compound_id": 3260736, "pref_name": "BENZAL CHLORIDE", "inchikey": "CAHQGWAXKLQREW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H", "smiles": "ClC(Cl)c1ccccc1"}, {"compound_id": 3260371, "pref_name": "ETHAMETSULFURON METHYL METABOLITE (IN-N7469)", "inchikey": "ZZEYMBQEGCWGFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N6O6S/c1-14-10-15-11(17-12(21)16-10)18-13(22)19-26(23,24)8-6-4-3-5-7(8)9(20)25-2/h3-6H,1-2H3,(H4,14,15,16,17,18,19,21,22)", "smiles": "CNc2nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)nc(O)n2"}, {"compound_id": 3430648, "pref_name": "OLEANOLIC ACID 3-O-SUCCINATE", "inchikey": "ZLVQQEYNCCJVLQ-VGBCDPHKSA-N", "inchi": "InChI=1S/C34H52O6/c1-29(2)16-18-34(28(38)39)19-17-32(6)21(22(34)20-29)8-9-24-31(5)14-13-25(40-27(37)11-10-26(35)36)30(3,4)23(31)12-15-33(24,32)7/h8,22-25H,9-20H2,1-7H3,(H,35,36)(H,38,39)/t22-,23-,24+,25-,31-,32+,33+,34-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3242009, "pref_name": "N-DESMETHYL DILTIAZEM", "inchikey": "YOMLDISQSWWYOT-FIWHBWSRSA-N", "inchi": "InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(26-3)11-9-15)28-18-7-5-4-6-17(18)23(21(19)25)13-12-22-2/h4-11,19-20,22H,12-13H2,1-3H3/t19-,20?/m1/s1", "smiles": "CNCCN1C(=O)[C@H](OC(=O)C)C(Sc2c1cccc2)c1ccc(cc1)OC"}, {"compound_id": 3242165, "pref_name": "6'-EXOMETHYLENE", "inchikey": "WDTQWJUBUXHODX-BGYTUHEHSA-N", "inchi": "InChI=1S/C25H36O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,16,18-21,23,26H,2,6,9-10,12-14H2,1,3-5H3/t16-,18+,19+,20-,21-,23-/m0/s1", "smiles": "CCC(C)(C)C(=O)O[C@H]1CC(=C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)O)[C@@H]12"}, {"compound_id": 3230233, "pref_name": "12-OXO-5-A-SPIROSTAN-3-\u00df-YL ACETATE", "inchikey": "LQHPUHRUAHGURO-UHFFFAOYSA-N", "inchi": "InChI=1/C28H42O5/c1-16-25-23(33-28(16)10-5-6-12-31-28)14-22-20-8-7-18-13-19(32-17(2)29)9-11-26(18,3)21(20)15-24(30)27(22,25)4/h16,18-23,25H,5-15H2,1-4H3", "smiles": "O=C(OC1CCC2(C)C(CCC3C2CC(=O)C4(C)C3CC5OC6(OCCCC6)C(C)C54)C1)C"}, {"compound_id": 3223313, "pref_name": "CYCLODODECA[C]FURAN, 1,3,3A,4,5,6,7,8,9,10,11,13A-DODECAHYDRO-", "inchikey": "QQPBNXSJUXIDLT-CLFYSBASSA-N", "inchi": "InChI=1S/C14H24O/c1-2-4-6-8-10-14-12-15-11-13(14)9-7-5-3-1/h7,9,13-14H,1-6,8,10-12H2/b9-7-", "smiles": "C1CCCCC2COCC2C=C/CCC1"}, {"compound_id": 3217688, "pref_name": "TRANS-DL-CYCLOPENTANE-1,2-DICARBOXYLIC ACID", "inchikey": "ASJCSAKCMTWGAH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)", "smiles": "O=C(O)C1CCCC1C(=O)O"}, {"compound_id": 3208068, "pref_name": "3,3',4,4'-TETRACHLOROBIPHENYL (PCB 77)", "inchikey": "UQMGJOKDKOLIDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H", "smiles": "ClC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(Cl)C=C1"}, {"compound_id": 3244588, "pref_name": "NAPHTH[1,2-D][1,2,3]OXADIAZOLE-5-SULFONIC ACID, 8-NITRO-", "inchikey": "SQHJNWIFJGDCQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5N3O6S/c14-13(15)5-1-2-6-7(3-5)10-8(19-12-11-10)4-9(6)20(16,17)18/h1-4H,(H,16,17,18)", "smiles": "OS(=O)(=O)c1c2ccc(cc2c2nnoc2c1)[N+](=O)[O-]"}, {"compound_id": 3460587, "pref_name": "1-(3,4-DICHLOROPHENYL)-3-(4-(4-METHYLPIPERAZINE-1-CARBONYL)PHENYL)UREA", "inchikey": "QXZJTEKZXIMJOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20Cl2N4O2/c1-24-8-10-25(11-9-24)18(26)13-2-4-14(5-3-13)22-19(27)23-15-6-7-16(20)17(21)12-15/h2-7,12H,8-11H2,1H3,(H2,22,23,27)", "smiles": "CN1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2"}, {"compound_id": 3231495, "pref_name": "BUTANAMIDE, N-(3-AMINO-4-CHLOROPHENYL)-4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-", "inchikey": "BKETUCNJDZSSEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H37ClN2O2/c1-7-25(3,4)18-11-14-23(20(16-18)26(5,6)8-2)31-15-9-10-24(30)29-19-12-13-21(27)22(28)17-19/h11-14,16-17H,7-10,15,28H2,1-6H3,(H,29,30)", "smiles": "CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(N)c2)c(c1)C(C)(C)CC"}, {"compound_id": 3218601, "pref_name": "BENZOIC ACID, 3-[[2,4-DIAMINO-5-[[4-[(4-NITRO-2-SULFOPHENYL)AMINO]PHENYL]AZO]PHENYL]AZO]-2-HYDROXY-5-SULFO-", "inchikey": "BGGDFJOSVFIDAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N8O11S2/c26-17-10-18(27)21(31-32-22-9-15(45(39,40)41)8-16(24(22)34)25(35)36)11-20(17)30-29-13-3-1-12(2-4-13)28-19-6-5-14(33(37)38)7-23(19)46(42,43)44/h1-11,28,31H,26-27H2,(H,35,36)(H,39,40,41)(H,42,43,44)/b30-29?,32-22-", "smiles": "Nc1cc(N)c(cc1N/N=C1/C=C(C=C(C(=O)O)C1=O)S(=O)(=O)O)N=Nc1ccc(Nc2c(cc(cc2)[N+](=O)[O-])S(=O)(=O)O)cc1"}, {"compound_id": 3225674, "pref_name": "AMMONIUM ALUMINUM SULFATE DODECAHYDRATE", "inchikey": "WZUKKIPWIPZMAS-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.H3N.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;1H3;2*(H2,1,2,3,4);12*1H2/q+3;;;;;;;;;;;;;;;/p-3", "smiles": "[NH4+].O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O"}, {"compound_id": 3443089, "pref_name": "2,4-BIS[(4-METHYLENE-5-OXO-2-PHENYL TETRAHYDROFURAN-2-YL)METHYL]-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "BFFYQYCIUDTSOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N3O6/c1-18-13-26(35-23(18)32,20-9-5-3-6-10-20)16-29-22(31)15-28-30(25(29)34)17-27(14-19(2)24(33)36-27)21-11-7-4-8-12-21/h3-12,15H,1-2,13-14,16-17H2", "smiles": "C=C1CC(CN2N=CC(=O)N(CC3(CC(=C)C(=O)O3)c4ccccc4)C2=O)(OC1=O)c5ccccc5"}, {"compound_id": 3195999, "pref_name": "BUTANENITRILE", "inchikey": "KVNRLNFWIYMESJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3", "smiles": "CCCC#N"}, {"compound_id": 3441786, "pref_name": "S-4-(1,3-DIOXOISOINDOLIN-2-YL)BUTYL O,O-DIETHYL PHOSPHOROTHIOATE", "inchikey": "ZCPLATPMENEVQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22NO5PS/c1-3-21-23(20,22-4-2)24-12-8-7-11-17-15(18)13-9-5-6-10-14(13)16(17)19/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3", "smiles": "CCOP(=O)(OCC)SCCCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3248563, "pref_name": "O-TOLUNITRILE, ALPHA-CYANO-", "inchikey": "GKHSEDFDYXZGCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5H2", "smiles": "N#CCc1c(cccc1)C#N"}, {"compound_id": 3459755, "pref_name": "N-(4-(2-AMINO-5-((3-CHLOROPHENYL)DIAZENYL)THIAZOL-4-YL)PHENYL)BENZAMIDE", "inchikey": "YBRBZAYJLNOMEC-BYYHNAKLSA-N", "inchi": "InChI=1S/C22H16ClN5OS/c23-16-7-4-8-18(13-16)27-28-21-19(26-22(24)30-21)14-9-11-17(12-10-14)25-20(29)15-5-2-1-3-6-15/h1-13H,(H2,24,26)(H,25,29)/b28-27+", "smiles": "Nc1nc(c2ccc(NC(=O)c3ccccc3)cc2)c(N=Nc4cccc(Cl)c4)s1"}, {"compound_id": 2323623, "pref_name": "RACEMETYROSINE", "inchikey": "NHTGHBARYWONDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)", "smiles": "CC(N)(Cc1ccc(O)cc1)C(=O)O"}, {"compound_id": 3248471, "pref_name": "BUTANOIC ACID, (3-OXO-1(3H)-ISOBENZOFURANYLIDENE)DI-4,1-PHENYLENE ESTER", "inchikey": "JKODXQNSKLMPQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26O6/c1-3-7-25(29)32-21-15-11-19(12-16-21)28(24-10-6-5-9-23(24)27(31)34-28)20-13-17-22(18-14-20)33-26(30)8-4-2/h5-6,9-18H,3-4,7-8H2,1-2H3", "smiles": "CCCC(=O)Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(OC(=O)CCC)cc1"}, {"compound_id": 3251214, "pref_name": "N-METHYL-M-ANISIDINE", "inchikey": "ZFMZSZMUFWRAOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-9-7-4-3-5-8(6-7)10-2/h3-6,9H,1-2H3", "smiles": "CNc1cc(OC)ccc1"}, {"compound_id": 3221222, "pref_name": "C8 ALKYLAMINO SULFOSUCCINATE", "inchikey": "NAIJMFUHRJRNOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21NO5S/c1-2-3-4-5-6-7-8-13-11(14)9-10(12(13)15)19(16,17)18/h10H,2-9H2,1H3,(H,16,17,18)", "smiles": "O=C1N(CCCCCCCC)C(C(C1)S(=O)(O)=O)=O"}, {"compound_id": 3454496, "pref_name": "(E)-METHYL 2-(2-((3-CHLORO-4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "VIXSVXNFWNBLBI-FCDQGJHFSA-N", "inchi": "InChI=1S/C21H18ClNO6/c1-12-15-9-8-14(10-17(15)29-20(24)18(12)22)28-11-13-6-4-5-7-16(13)19(23-27-3)21(25)26-2/h4-10H,11H2,1-3H3/b23-19+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2ccc3C(=C(Cl)C(=O)Oc3c2)C"}, {"compound_id": 3242002, "pref_name": "AMMONIUM ISOVALERATE", "inchikey": "RKCHCKMAQPJXBM-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2.H3N/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);1H3", "smiles": "[NH4+].CC(C)CC(=O)[O-]"}, {"compound_id": 3200066, "pref_name": "PEROXYDICARBONIC ACID, BIS(1-METHYLETHYL) ESTER", "inchikey": "BWJUFXUULUEGMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O6/c1-5(2)11-7(9)13-14-8(10)12-6(3)4/h5-6H,1-4H3", "smiles": "CC(C)OC(=O)OOC(=O)OC(C)C"}, {"compound_id": 3230647, "pref_name": "PERIMETHAZINE", "inchikey": "WYRWAVVTDKZRIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2S/c1-16(14-23-11-9-17(25)10-12-23)15-24-19-5-3-4-6-21(19)27-22-8-7-18(26-2)13-20(22)24/h3-8,13,16-17,25H,9-12,14-15H2,1-2H3", "smiles": "CC(CN1CCC(CC1)O)CN2c3ccccc3Sc4c2cc(cc4)OC"}, {"compound_id": 3223276, "pref_name": "1-TRIDECANETHIOL", "inchikey": "IPBROXKVGHZHJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3", "smiles": "CCCCCCCCCCCCCS"}, {"compound_id": 3232447, "pref_name": "3-ISOPROPYL-2-METHYL-2,5-HEPTADIEN-4-ONE", "inchikey": "OBKOUVQSHQKPBW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-6-7-10(12)11(8(2)3)9(4)5/h6-8H,1-5H3", "smiles": "O=C(C=CC)C(=C(C)C)C(C)C"}, {"compound_id": 3225842, "pref_name": "2-METHYLALLYL ISOBUTYRATE", "inchikey": "SMCDNXLLJDMHQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-6(2)5-10-8(9)7(3)4/h7H,1,5H2,2-4H3", "smiles": "CC(C)C(=O)OCC(=C)C"}, {"compound_id": 3432346, "pref_name": "1-[5-(BENZO[D][1,3]DIOXOL-6-YL)-4,5-DIHYDRO-3-(3-NITROPHENYL)PYRAZOL-1-YL]ETHANONE ", "inchikey": "JGXMPABBJPIUPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O5/c1-11(22)20-16(13-5-6-17-18(8-13)26-10-25-17)9-15(19-20)12-3-2-4-14(7-12)21(23)24/h2-8,16H,9-10H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccc3OCOc3c2)c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3219305, "pref_name": "1,2-PROPANEDIAMINE, 2-METHYL-", "inchikey": "OPCJOXGBLDJWRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3", "smiles": "CC(C)(N)CN"}, {"compound_id": 3430169, "pref_name": "N-(4-BUTOXYPHENYL)-2-(3-METHYL-2-(4-(TRIFLUOROMETHYL)PHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "VODIZLUTMMPJEK-XAYXJRQQSA-N", "inchi": "InChI=1S/C23H24F3N3O2S/c1-3-4-13-31-20-11-9-17(10-12-20)27-21(30)14-19-15-32-22(29(19)2)28-18-7-5-16(6-8-18)23(24,25)26/h5-12,15H,3-4,13-14H2,1-2H3,(H,27,30)/b28-22+", "smiles": "CCCCOc1ccc(NC(=O)CC2=CS\\C(=N\\c3ccc(cc3)C(F)(F)F)\\N2C)cc1"}, {"compound_id": 3453639, "pref_name": "S-SEC-BUTYL O-ETHYL 2-OXOOXAZOL-3(2H)-YLPHOSPHONOTHIOATE", "inchikey": "XAJRSVXIDOTGLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16NO4PS/c1-4-8(3)16-15(12,14-5-2)10-6-7-13-9(10)11/h6-8H,4-5H2,1-3H3", "smiles": "CCOP(=O)(SC(C)CC)N1C=COC1=O"}, {"compound_id": 3249867, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-PROPOXY-", "inchikey": "RZCQJZFWJZHMPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO/c1-2-11-18-16-9-7-15(8-10-16)14-5-3-13(12-17)4-6-14/h3-10H,2,11H2,1H3", "smiles": "CCCOc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3224921, "pref_name": "DIMETHYLTHIAMBUTENE", "inchikey": "CANBGVXYBPOLRR-NSHDSACASA-N", "inchi": "InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3/t11-/m0/s1", "smiles": "C[C@@H](C=C(c1cccs1)c1cccs1)N(C)C"}, {"compound_id": 3459415, "pref_name": "(5Z)-5-((1-METHYL-5-NITRO-1H-IMIDAZOL-2-YL)METHYLENE)-2-(THIAZOL-2-YLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "HYZXVTHRHNXHNH-VURMDHGXSA-N", "inchi": "InChI=1S/C12H9N5O3S2/c1-16-7(2-3-9(16)17(19)20)6-8-10(18)14-12(22-8)15-11-13-4-5-21-11/h2-6H,1H3,(H,13,14,15,18)/b8-6-", "smiles": "Cn1c(\\C=C\\2/S\\C(=N\\c3nccs3)\\NC2=O)ccc1[N+](=O)[O-]"}, {"compound_id": 3436513, "pref_name": "(Z)-N,N-DIALLYL-2-(1-PHENYLETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "QYWPFFXJVDSEOT-SSZFMOIBSA-N", "inchi": "InChI=1S/C15H19N3S/c1-4-11-18(12-5-2)15(19)17-16-13(3)14-9-7-6-8-10-14/h4-10H,1-2,11-12H2,3H3,(H,17,19)/b16-13-", "smiles": "C\\C(=N\\NC(=S)N(CC=C)CC=C)\\c1ccccc1"}, {"compound_id": 3453529, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-PENTYLBENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "KJLIPPRJNJGLDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN3O/c1-4-6-7-8-14-9-11-15(12-10-14)13-21-19(24)18-17(20)16(5-2)22-23(18)3/h9-12H,4-8,13H2,1-3H3,(H,21,24)", "smiles": "CCCCCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1"}, {"compound_id": 3436319, "pref_name": "6-METHYL-4-[2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL]-2-OXO-N-(PYRIDIN-3-YL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "QGDKBTRZPDDIEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N7O2S/c1-13-17(19(29)25-15-9-6-10-22-11-15)18(26-20(30)24-13)16-12-23-21(31-2)28(16)27-14-7-4-3-5-8-14/h3-12,18,27H,1-2H3,(H,25,29)(H2,24,26,30)", "smiles": "CSc1ncc(C2NC(=O)NC(=C2C(=O)Nc3cccnc3)C)n1Nc4ccccc4"}, {"compound_id": 3429400, "pref_name": "2-(2-FLUOROPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "MMGRLDUNRZEAQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12FNO/c16-13-9-5-4-8-12(13)15-17-14(10-18-15)11-6-2-1-3-7-11/h1-9,14H,10H2", "smiles": "Fc1ccccc1C2=NC(CO2)c3ccccc3"}, {"compound_id": 3244282, "pref_name": "ALKANES, C11-15, ISO-", "inchikey": "PEYBKVQWVSPNDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28/c1-6-8-12(4)10-13(5)9-11(3)7-2/h11-13H,6-10H2,1-5H3", "smiles": "CCCC(C)CC(C)CC(C)CC"}, {"compound_id": 3458532, "pref_name": "1-(2-AZIDOETHOXY)-5-METHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "YHIBGXWNDCREQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N5O3S/c1-9-11(19)16-13(20)18(21-8-7-15-17-14)12(9)22-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,19,20)", "smiles": "CC1=C(Sc2ccccc2)N(OCCN=[N+]=[N-])C(=O)NC1=O"}, {"compound_id": 3456536, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-1-METHYL-4-PROPIONYL-1H-PYRAZOLE-5-SULFONAMIDE", "inchikey": "XKBOOQOSDJSNOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N6O6S/c1-5-9(21)8-7-15-20(2)12(8)27(23,24)19-14(22)18-13-16-10(25-3)6-11(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)", "smiles": "CCC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3436058, "pref_name": "5-(7-CHLOROQUINOLIN-4-YLAMINO)-2-((4-FLUOROPHENYLAMINO)METHYL)PHENOL", "inchikey": "QIFJAAMWTFEUST-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClFN3O/c23-15-2-8-19-20(9-10-25-21(19)11-15)27-18-5-1-14(22(28)12-18)13-26-17-6-3-16(24)4-7-17/h1-12,26,28H,13H2,(H,25,27)", "smiles": "Oc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1CNc4ccc(F)cc4"}, {"compound_id": 3207361, "pref_name": "1H-[1,2,4]OXADIAZOLO-[4,3,A]QUINOXALIN-1-ONE", "inchikey": "LZMHWZHOZLVYDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5N3O2/c13-9-12-7-4-2-1-3-6(7)10-5-8(12)11-14-9/h1-5H", "smiles": "O=C1ON=C2C=NC3=CC=CC=C3N12"}, {"compound_id": 3243582, "pref_name": "N-METHYL-3,3-DIPHENYLPROPYLAMINE", "inchikey": "AKEGHAUFMKCWGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N/c1-17-13-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3", "smiles": "CNCCC(c1ccccc1)c1ccccc1"}, {"compound_id": 3458119, "pref_name": "4-[3-(3-NITRO-BENZOYL)-2,4-DIOXO-THIAZOLIDIN-5-YLIDENEMETHYL]-N-(4-PHENYL-THIAZOL-2-YL)-BENZENESULFONAMIDE", "inchikey": "RQWDPPHMZZQMPG-XKZIYDEJSA-N", "inchi": "InChI=1S/C26H16N4O7S3/c31-23(18-7-4-8-19(14-18)30(34)35)29-24(32)22(39-26(29)33)13-16-9-11-20(12-10-16)40(36,37)28-25-27-21(15-38-25)17-5-2-1-3-6-17/h1-15H,(H,27,28)/b22-13-", "smiles": "[O-][N+](=O)c1cccc(c1)C(=O)N2C(=O)S\\C(=C/c3ccc(cc3)S(=O)(=O)Nc4nc(cs4)c5ccccc5)\\C2=O"}, {"compound_id": 3430363, "pref_name": "(4-FLUOROBENZYL)-[2-(4-METHANESULFONYLPHENYL)-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]AMINE ", "inchikey": "JMSUJBHMFHREJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F4N3O2S/c1-29(27,28)15-8-4-13(5-9-15)18-25-16(19(21,22)23)10-17(26-18)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NCc3ccc(F)cc3)cc(n2)C(F)(F)F"}, {"compound_id": 3450363, "pref_name": "FLUSULFAMIDE", "inchikey": "GNVDAZSPJWCIQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)c(Cl)c1"}, {"compound_id": 3452596, "pref_name": "2-{4-[1-(4-CHLOROBENZOYL)-3-(4-METHOXYPHENYL)-4,5-DIHYDRO-1H-5-PYRAZOLYL]-2-METHOXYPHENOXY}ACETIC ACID", "inchikey": "RSMKTPBXWVSGFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClN2O6/c1-33-20-10-5-16(6-11-20)21-14-22(29(28-21)26(32)17-3-8-19(27)9-4-17)18-7-12-23(24(13-18)34-2)35-15-25(30)31/h3-13,22H,14-15H2,1-2H3,(H,30,31)", "smiles": "COc1ccc(cc1)C2=NN(C(C2)c3ccc(OCC(=O)O)c(OC)c3)C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3232615, "pref_name": "3-FUROIC ACID", "inchikey": "IHCCAYCGZOLTEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)", "smiles": "C1=COC=C1C(=O)O"}, {"compound_id": 3209851, "pref_name": "DECABROMODIPHENYLETHANE ALCOHOL", "inchikey": "LBIAAXZHYAEDKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4Br10O/c15-5-2(6(16)10(20)13(23)9(5)19)1-3(25)4-7(17)11(21)14(24)12(22)8(4)18/h3,25H,1H2", "smiles": "OC(Cc1c(Br)c(Br)c(Br)c(Br)c1Br)c1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3200367, "pref_name": "4-ETHYLPHENYL BUTYRATE", "inchikey": "LJJIVMPTNVPYMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-3-5-12(13)14-11-8-6-10(4-2)7-9-11/h6-9H,3-5H2,1-2H3", "smiles": "CCCC(=O)Oc1ccc(CC)cc1"}, {"compound_id": 3232165, "pref_name": "SARMENTOGENIN", "inchikey": "FLMSQRUGSHIKCT-DDZQJACLSA-N", "inchi": "InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1", "smiles": "C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1"}, {"compound_id": 3262226, "pref_name": "METHANONE, PHENYL(2,4,6-TRIHYDROXYPHENYL)-", "inchikey": "CPEXFJVZFNYXGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H", "smiles": "Oc1cc(O)c(C(=O)c2ccccc2)c(O)c1"}, {"compound_id": 2126860, "pref_name": "GLUCOSAMINE SULFATE", "inchikey": "CVCQAQVBOPNTFI-AAONGDSNSA-N", "inchi": "InChI=1S/2C6H13NO5.H2O4S/c2*7-3-5(10)4(9)2(1-8)12-6(3)11;1-5(2,3)4/h2*2-6,8-11H,1,7H2;(H2,1,2,3,4)/t2*2-,3-,4-,5-,6?;/m11./s1", "smiles": "N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=S(=O)(O)O"}, {"compound_id": 3452484, "pref_name": "DIETHYL 4-(N'-(THIOPHENE-2-CARBONYL)-2-PHENOXYACETOHYDRAZIDE)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "QUGMEVVTPCPXGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O7S/c1-5-34-25(32)21-15(3)27-16(4)22(26(33)35-6-2)23(21)17-9-11-18(12-10-17)36-14-20(30)28-29-24(31)19-8-7-13-37-19/h7-13,23,27H,5-6,14H2,1-4H3,(H,28,30)(H,29,31)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)NNC(=O)c3cccs3)cc2)C(=O)OCC)C"}, {"compound_id": 3434784, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL ISONICOTINATE", "inchikey": "FYYWLZGXVSSGDC-FXAWDEMLSA-N", "inchi": "InChI=1S/C20H19NO5/c1-20-7-2-3-14(12-25-18(22)13-4-8-21-9-5-13)16(20)19(23)26-17(20)15-6-10-24-11-15/h4-6,8-11,17H,2-3,7,12H2,1H3/t17-,20+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)COC(=O)c4ccncc4"}, {"compound_id": 3436761, "pref_name": "6-(4-BROMOPHENYL)-4-(1-METHYL-1H-PYRROL-2-YL)-1-NITROSO-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "OFZWZUSYBVYXLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11BrN4O2/c1-21-8-2-3-15(21)13-9-16(11-4-6-12(18)7-5-11)22(20-24)17(23)14(13)10-19/h2-9H,1H3", "smiles": "Cn1cccc1C2=C(C#N)C(=O)N(N=O)C(=C2)c3ccc(Br)cc3"}, {"compound_id": 3253135, "pref_name": "2-(3,5-DIMETHYLPHENYL)ETHYL ISOBUTYRATE", "inchikey": "XZMQEOBINXEKCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-10(2)14(15)16-6-5-13-8-11(3)7-12(4)9-13/h7-10H,5-6H2,1-4H3", "smiles": "CC(C)C(=O)OCCc1cc(C)cc(C)c1"}, {"compound_id": 3453347, "pref_name": "N-(2-FLUORO-4-NITROPHENYL)-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE", "inchikey": "XRLKRLRQZHZGFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F4N2O4S/c14-11-7-9(19(20)21)4-5-12(11)18-24(22,23)10-3-1-2-8(6-10)13(15,16)17/h1-7,18H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)c(F)c1"}, {"compound_id": 3437622, "pref_name": "4-(6-OXO-3-(PHENYL)-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)-N-(PROPYLCARBAMOTHIOYL)BENZENE SULFONAMIDE", "inchikey": "RQJKJZROULYWHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O3S2/c1-2-14-21-20(28)23-29(26,27)17-10-8-16(9-11-17)24-19(25)13-12-18(22-24)15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H2,21,23,28)", "smiles": "CCCNC(=S)NS(=O)(=O)c1ccc(cc1)N2N=C(CCC2=O)c3ccccc3"}, {"compound_id": 3437900, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-3-(3-NITROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "VNUIMDMMDNBXOP-NVQSTNCTSA-N", "inchi": "InChI=1S/C28H24ClN5O4/c1-38-24-12-10-19(11-13-24)25-18-26(32-14-2-3-15-32)33(22-8-4-6-20(29)16-22)28(35)27(25)31-30-21-7-5-9-23(17-21)34(36)37/h4-13,16-18H,2-3,14-15H2,1H3/b31-30+", "smiles": "COc1ccc(cc1)C2=C(N=Nc3cccc(c3)[N+](=O)[O-])C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3436986, "pref_name": "2-AMINO-4-(2-(4-FLUOROPHENYL)-1H-INDOL-3-YL)-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "BTGQMARYGBZEQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18FN3O2/c25-14-10-8-13(9-11-14)23-21(15-4-1-2-5-17(15)28-23)20-16(12-26)24(27)30-19-7-3-6-18(29)22(19)20/h1-2,4-5,8-11,20,28H,3,6-7,27H2", "smiles": "NC1=C(C#N)C(C2=C(CCCC2=O)O1)c3c([nH]c4ccccc34)c5ccc(F)cc5"}, {"compound_id": 2320570, "pref_name": "NELIVAPTAN", "inchikey": "NJXZWIIMWNEOGJ-WEWKHQNJSA-N", "inchi": "InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1", "smiles": "COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1"}, {"compound_id": 3448879, "pref_name": "1-(2,4-DIMETHYLPHENYL)-6-METHYL-3-(5-(3-(TRIFLUOROMETHYL)PHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)PYRIDAZIN-4(1H)-ONE", "inchikey": "RKBLJQYLLYUISO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18F3N5OS/c1-12-7-8-17(13(2)9-12)30-14(3)10-18(31)19(29-30)20-27-28-21(32-20)26-16-6-4-5-15(11-16)22(23,24)25/h4-11H,1-3H3,(H,26,28)", "smiles": "CC1=CC(=O)C(=NN1c2ccc(C)cc2C)c3nnc(Nc4cccc(c4)C(F)(F)F)s3"}, {"compound_id": 3194815, "pref_name": "3-AMINO-2-CHLORO-3-OXOPROPIONIC ACID", "inchikey": "WRTQHIZEMSJYQK-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4ClNO3/c4-1(2(5)6)3(7)8/h1H,(H2,5,6)(H,7,8)", "smiles": "O=C(O)C(Cl)C(=O)N"}, {"compound_id": 3242119, "pref_name": "(+)-CEDROL", "inchikey": "SVURIXNDRWRAFU-OGMFBOKVSA-N", "inchi": "InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1", "smiles": "C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)O"}, {"compound_id": 3438316, "pref_name": "3-ACETYL-5-(4-FLUOROPHENYL)-2-(4-(DIMETHYLAMINO)PHENYL)-2,3-DIHYDRO-1,3,4-OXADIAZOLE", "inchikey": "WSMAXDSOZKWEMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18FN3O2/c1-12(23)22-18(14-6-10-16(11-7-14)21(2)3)24-17(20-22)13-4-8-15(19)9-5-13/h4-11,18H,1-3H3", "smiles": "CN(C)c1ccc(cc1)C2OC(=NN2C(=O)C)c3ccc(F)cc3"}, {"compound_id": 3450400, "pref_name": "11-(BENZO[D][1,3]DIOXOL-5-YL)-1-(PIPERIDIN-1-YL)UNDECA-2,4-DIEN-1-ONE", "inchikey": "SQCPJUNCCWGGSM-UYGNLJLNSA-N", "inchi": "InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,9,13-15,18H,1-3,5,7-8,10-12,16-17,19H2/b6-4+,13-9+", "smiles": "O=C(\\C=C\\C=C\\CCCCCCc1ccc2OCOc2c1)N3CCCCC3"}, {"compound_id": 3226323, "pref_name": "RHODIUM", "inchikey": "MHOVAHRLVXNVSD-UHFFFAOYSA-N", "inchi": "InChI=1/Rh/q+2", "smiles": "[Rh]"}, {"compound_id": 2123155, "pref_name": "BENDAMUSTINE HYDROCHLORIDE", "inchikey": "ZHSKUOZOLHMKEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21Cl2N3O2.ClH/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23;/h5-6,11H,2-4,7-10H2,1H3,(H,22,23);1H", "smiles": "Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21"}, {"compound_id": 3217983, "pref_name": "BIS-ETHOXYDIGLYCOL CYCLOHEXANE 1,4-DICARBOXYLATE", "inchikey": "JNFDQAYPZCYWLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H36O8/c1-3-23-9-11-25-13-15-27-19(21)17-5-7-18(8-6-17)20(22)28-16-14-26-12-10-24-4-2/h17-18H,3-16H2,1-2H3", "smiles": "CCOCCOCCOC(=O)C1CCC(CC1)C(=O)OCCOCCOCC"}, {"compound_id": 3206623, "pref_name": "6-HYDROXYHEXAN-2-ONE", "inchikey": "UALYCKSVHDYQRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-6(8)4-2-3-5-7/h7H,2-5H2,1H3", "smiles": "CC(=O)CCCCO"}, {"compound_id": 3441225, "pref_name": "5-(3-CHLOROPHENYL)-6-THIOXO-6,7-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "KOTVXEYITOQIPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClN4OS/c12-6-2-1-3-7(4-6)16-10(17)8-5-13-15-9(8)14-11(16)18/h1-5H,(H2,13,14,15,18)", "smiles": "Clc1cccc(c1)N2C(=S)Nc3[nH]ncc3C2=O"}, {"compound_id": 3451188, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-5-(THIOPHEN-2-YL)-3H-IMIDAZO[4,5-C]PYRIDIN-4(5H)-ONE", "inchikey": "LINVQEDPWSEFTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25N7OS/c1-2-3-9-24-29-23-15-16-34(25-10-6-17-37-25)28(36)26(23)35(24)18-19-11-13-20(14-12-19)21-7-4-5-8-22(21)27-30-32-33-31-27/h4-8,10-17H,2-3,9,18H2,1H3,(H,30,31,32,33)", "smiles": "CCCCc1nc2C=CN(C(=O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5)c6cccs6"}, {"compound_id": 2321546, "pref_name": "FLUTRIMAZOLE", "inchikey": "QHMWCHQXCUNUAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H", "smiles": "Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1"}, {"compound_id": 3225939, "pref_name": "2-ETHYLHEXYL 3-METHOXYPROPYL ADIPATE", "inchikey": "HDPFFQNSADQKPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O5/c1-4-6-10-16(5-2)15-23-18(20)12-8-7-11-17(19)22-14-9-13-21-3/h16H,4-15H2,1-3H3", "smiles": "O=C(OCCCOC)CCCCC(=O)OCC(CC)CCCC"}, {"compound_id": 3225254, "pref_name": "4'-MERCAPTOACETANILIDE", "inchikey": "AYEQJLOHMLYKAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)", "smiles": "CC(=O)Nc1ccc(S)cc1"}, {"compound_id": 3442035, "pref_name": "3-(HYDROXY(4-ISOPROPOXYPHENYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "OMFPGIZCGBOHGI-NXVVXOECSA-N", "inchi": "InChI=1S/C17H21NO4/c1-10(2)18-9-14(19)15(17(18)21)16(20)12-5-7-13(8-6-12)22-11(3)4/h5-8,10-11,20H,9H2,1-4H3/b16-15-", "smiles": "CC(C)Oc1ccc(cc1)\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 3432855, "pref_name": "DIETHYL MALEATE", "inchikey": "IEPRKVQEAMIZSS-WAYWQWQTSA-N", "inchi": "InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-", "smiles": "CCOC(=O)\\C=C/C(=O)OCC"}, {"compound_id": 3433973, "pref_name": "2-(DIETHOXYPHOSPHORYL)-N'-(2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZONIC(DIETHYL PHOSPHORIC)ANHYDRIDE", "inchikey": "ANDPVQPTYABJRQ-RWEWTDSWSA-N", "inchi": "InChI=1S/C23H29N3O8P2/c1-5-30-35(28,31-6-2)20-16-12-10-14-18(20)23(34-36(29,32-7-3)33-8-4)26-25-21-17-13-9-11-15-19(17)24-22(21)27/h9-16H,5-8H2,1-4H3,(H,24,25,27)/b26-23-", "smiles": "CCOP(=O)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\c3ccccc3P(=O)(OCC)OCC"}, {"compound_id": 3199719, "pref_name": "TERT-BUTYL 6-CHLORO-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDOLE-1-CARBOXYLATE", "inchikey": "JFNOJLRXOALBQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25BClNO4/c1-17(2,3)24-16(23)22-11-14(13-9-8-12(21)10-15(13)22)20-25-18(4,5)19(6,7)26-20/h8-11H,1-7H3", "smiles": "CC(C)(C)OC(=O)N1C=C(B2OC(C)(C)C(C)(C)O2)C2=C1C=C(Cl)C=C2"}, {"compound_id": 3460977, "pref_name": "3-(3-P-TOLYL-1,2,4-OXADIAZOL-5-YL)-PROPIONIC ACID ", "inchikey": "DEEIJRMZDVOOAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3/c1-8-2-4-9(5-3-8)12-13-10(17-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)", "smiles": "Cc1ccc(cc1)c2noc(CCC(=O)O)n2"}, {"compound_id": 3451741, "pref_name": "ETHYL 4-(4-BROMOPHENYL)-1,6-DIMETHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "DQBQQPZFRYBNBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17BrN2O3/c1-4-21-14(19)12-9(2)18(3)15(20)17-13(12)10-5-7-11(16)8-6-10/h5-8,13H,4H2,1-3H3,(H,17,20)", "smiles": "CCOC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(Br)cc2"}, {"compound_id": 3428171, "pref_name": "2-METHOXY-5-[(Z)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-PYRIMIDINE ", "inchikey": "HIQKGTPXXOYPMY-WAYWQWQTSA-N", "inchi": "InChI=1S/C16H18N2O4/c1-19-13-7-11(8-14(20-2)15(13)21-3)5-6-12-9-17-16(22-4)18-10-12/h5-10H,1-4H3/b6-5-", "smiles": "COc1cc(\\C=C/c2cnc(OC)nc2)cc(OC)c1OC"}, {"compound_id": 3428132, "pref_name": "4-CHLORO-7-(3-ETHYL-PENT-2-ENYL)-8-METHYL-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE HCL ", "inchikey": "FSSMMXGYUTZUEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3S/c1-4-13(5-2)6-7-21-11-14-8-15(19)9-16-17(14)22(10-12(21)3)18(23)20-16/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H,20,23)", "smiles": "CCC(=CCN1Cc2cc(Cl)cc3nc(S)n(CC1C)c23)CC"}, {"compound_id": 3230134, "pref_name": "1,2-DHD", "inchikey": "JFOYASYEGPXNJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13NO2/c23-19-10-7-13-6-9-18-16(20(13)21(19)24)11-15-14-4-2-1-3-12(14)5-8-17(15)22-18/h1-11,23-24H", "smiles": "c1ccc2c(c1)ccc1c2cc2c(ccc3ccc(c(c23)O)O)n1"}, {"compound_id": 3440425, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((4-((E)-3-P-TOLYLACRYLOYL)PHENOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "MXBMCBYPWMAGNP-GUAQNBCKSA-N", "inchi": "InChI=1S/C28H26O5/c1-20-8-10-21(11-9-20)12-17-27(29)22-13-15-24(16-14-22)33-18-23-6-4-5-7-25(23)26(19-31-2)28(30)32-3/h4-17,19H,18H2,1-3H3/b17-12+,26-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3ccc(C)cc3"}, {"compound_id": 3207922, "pref_name": "2-(1-NAPHTHYLMETHYLTHIO)PROPIONIC ACID", "inchikey": "CAGUQMQWIJSSPX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O2S/c1-10(14(15)16)17-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3,(H,15,16)", "smiles": "O=C(O)C(SCC1=CC=CC=2C=CC=CC21)C"}, {"compound_id": 3453953, "pref_name": "N-TERT-BUTYL-2-ETHOXY-N'-(4-METHOXYBENZOYL)BENZOHYDRAZIDE", "inchikey": "HUWGTBXXQLWSOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O4/c1-6-27-18-10-8-7-9-17(18)20(25)23(21(2,3)4)22-19(24)15-11-13-16(26-5)14-12-15/h7-14H,6H2,1-5H3,(H,22,24)", "smiles": "CCOc1ccccc1C(=O)N(NC(=O)c2ccc(OC)cc2)C(C)(C)C"}, {"compound_id": 3254534, "pref_name": "TRIS[4-(1-PHENYLETHYL)PHENYL] PHOSPHATE", "inchikey": "LVNYEUXPFPQSNE-UHFFFAOYSA-N", "inchi": "InChI=1/C42H39O4P/c1-31(34-13-7-4-8-14-34)37-19-25-40(26-20-37)44-47(43,45-41-27-21-38(22-28-41)32(2)35-15-9-5-10-16-35)46-42-29-23-39(24-30-42)33(3)36-17-11-6-12-18-36/h4-33H,1-3H3", "smiles": "O=P(OC1=CC=C(C=C1)C(C=2C=CC=CC2)C)(OC3=CC=C(C=C3)C(C=4C=CC=CC4)C)OC5=CC=C(C=C5)C(C=6C=CC=CC6)C"}, {"compound_id": 3210789, "pref_name": "DIAZINON", "inchikey": "FHIVAFMUCKRCQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3", "smiles": "CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C"}, {"compound_id": 3458881, "pref_name": "2,2-BIS-(4-AMINO-3-METHOXY-PHENYL)-INDAN-1,3-DIONE", "inchikey": "CNMIXGCPYVWTSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O4/c1-28-19-11-13(7-9-17(19)24)23(14-8-10-18(25)20(12-14)29-2)21(26)15-5-3-4-6-16(15)22(23)27/h3-12H,24-25H2,1-2H3", "smiles": "COc1cc(ccc1N)C2(C(=O)c3ccccc3C2=O)c4ccc(N)c(OC)c4"}, {"compound_id": 3232789, "pref_name": "5,6-BETA-IONONE EPOXIDE", "inchikey": "ZTJZJYUGOJYHCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3", "smiles": "CC(=O)/C=C/C12OC1(C)CCCC2(C)C"}, {"compound_id": 3207496, "pref_name": "12:2 FLUOROTELOMER CARBOXYLIC ACID", "inchikey": "DHZIKHSVLXMVQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H3F25O2/c15-3(16,1-2(40)41)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h1H2,(H,40,41)", "smiles": "OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)F)=O"}, {"compound_id": 3448177, "pref_name": "4-CHLORO-N-(4-CHLOROBENZYL)-N-TERT-PENTYLPENT-2-ENAMIDE", "inchikey": "GIUYEOHREZDSJA-IZZDOVSWSA-N", "inchi": "InChI=1S/C17H23Cl2NO/c1-5-17(3,4)20(16(21)11-6-13(2)18)12-14-7-9-15(19)10-8-14/h6-11,13H,5,12H2,1-4H3/b11-6+", "smiles": "CCC(C)(C)N(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3194190, "pref_name": "1-BROMO-2-FLUOROBENZENE", "inchikey": "IPWBFGUBXWMIPR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4BrF/c7-5-3-1-2-4-6(5)8/h1-4H", "smiles": "FC=1C=CC=CC1Br"}, {"compound_id": 3199817, "pref_name": "5-HYDROXY-4-METHOXY-1-METHYLPYRIDINE-2,6(1H,3H)-DIONE", "inchikey": "JFMQRHZXDOZVMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO4/c1-8-5(9)3-4(12-2)6(10)7(8)11/h10H,3H2,1-2H3", "smiles": "COC1=C(O)C(=O)N(C)C(=O)C1"}, {"compound_id": 3257259, "pref_name": "BIVALIRUDIN", "inchikey": "OIRCOABEOLEUMC-GEJPAHFPSA-N", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](N)Cc4ccccc4)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N[C@@H](CC(C)C)C(=O)O"}, {"compound_id": 2127734, "pref_name": "PEMIGATINIB", "inchikey": "HCDMJFOHIXMBOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)", "smiles": "CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21"}, {"compound_id": 3221342, "pref_name": "DIBUTYL TRISULFIDE", "inchikey": "MFNTTYYYVNGQPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18S3/c1-3-5-7-9-11-10-8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCSSSCCCC"}, {"compound_id": 3199533, "pref_name": "2,3,4-TRIMETHOXY-6-METHYLBENZALDEHYDE", "inchikey": 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"OSPFRDQPEGVISE-BENRWUELSA-N", "inchi": "InChI=1S/C14H16ClN3O3/c1-2-20-5-6-21-14(19)12(7-16)10-17-8-11-3-4-13(15)18-9-11/h3-4,9-10,17H,2,5-6,8H2,1H3/b12-10-", "smiles": "CCOCCOC(=O)\\C(=C/NCc1ccc(Cl)nc1)\\C#N"}, {"compound_id": 3252195, "pref_name": "4-HEXADECYLSULPHONYLANILINE", "inchikey": "CQZYNBUYMYMJFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26(24,25)22-18-16-21(23)17-19-22/h16-19H,2-15,20,23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3205388, "pref_name": "A-PHENYL-A-2-THIENYLMORPHOLINEPROPAN-1-OL", "inchikey": "KSDLQUXUZHPAGK-UHFFFAOYSA-N", "inchi": "InChI=1/C17H21NO2S/c19-11-8-17(16-7-4-14-21-16,15-5-2-1-3-6-15)18-9-12-20-13-10-18/h1-7,14,19H,8-13H2", "smiles": "OCCC(C=1SC=CC1)(C=2C=CC=CC2)N3CCOCC3"}, {"compound_id": 3231551, "pref_name": "2-AMINO-2'-CHLOROBENZOPHENONE", "inchikey": "PKSVTEMCGNQIMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNO/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8H,15H2", "smiles": "Nc1c(cccc1)C(=O)c1c(Cl)cccc1"}, {"compound_id": 3234957, "pref_name": "BUTANEDIOIC ACID, 1,4-BIS(2-ETHYLHEXYL) ESTER", "inchikey": "WMNULTDOANGXRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)CCC(=O)OCC(CC)CCCC"}, {"compound_id": 2131093, "pref_name": "AZD9056", "inchikey": "HSQAARMBHJCUOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)", "smiles": "O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl"}, {"compound_id": 3195234, "pref_name": "5-[[2-AMINO-4-HYDROXY-5-[[4-[(4-NITRO-2-SULPHOPHENYL)AMINO]PHENYL]AZO]PHENYL]AZO]-4-HYDROXY-3-[[4-[(4-NITRO-2-SULPHOPHENYL)AMINO]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "ONKAQVKGLACWNT-UHFFFAOYSA-N", "inchi": 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"pref_name": "NEOANDROGRAPHOLIDE", "inchikey": "YGCYRQKJYWQXHG-RDNQFMDVSA-N", "inchi": "InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1", "smiles": "C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O"}, {"compound_id": 3244193, "pref_name": "BIS(1,1-DIMETHYLETHYL)DIMETHYLNAPHTHALENE", "inchikey": "OMLQMAOLMRPWAN-UHFFFAOYSA-N", "inchi": "InChI=1/C20H28/c1-13-14(2)17(19(3,4)5)18(20(6,7)8)16-12-10-9-11-15(13)16/h9-12H,1-8H3", "smiles": "C=1C=CC=2C(C1)=C(C(=C(C2C(C)(C)C)C(C)(C)C)C)C"}, {"compound_id": 3222552, "pref_name": "TERRITREM A", "inchikey": "LCJHAHVVYAVVPA-UHFFFAOYSA-N", "inchi": "InChI=1/C28H30O9/c1-24(2)7-6-21(29)26(4)27(24,31)9-8-25(3)28(26,32)13-16-18(37-25)12-17(36-23(16)30)15-10-19(33-5)22-20(11-15)34-14-35-22/h6-7,10-12,31-32H,8-9,13-14H2,1-5H3", "smiles": "COC1=CC(=CC2=C1OCO2)C1=CC2=C(CC3(O)C(C)(CCC4(O)C(C)(C)C=CC(=O)C34C)O2)C(=O)O1"}, {"compound_id": 3453202, "pref_name": "3-[(4-BENZYLPIPERAZIN-1-YL)METHYL]-5-(PYRIDIN-4-YL)-1,3,4-OXADIAZOLE-2(3H)THIONE", "inchikey": "ONGRDHJSYYTAKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5OS/c26-19-24(21-18(25-19)17-6-8-20-9-7-17)15-23-12-10-22(11-13-23)14-16-4-2-1-3-5-16/h1-9H,10-15H2", "smiles": "S=C1OC(=NN1CN2CCN(Cc3ccccc3)CC2)c4ccncc4"}, {"compound_id": 3215556, "pref_name": "3,7-DIMETHYLOCT-6-ENAL OXIME", "inchikey": "JUCCIEVMICHZPK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19NO/c1-9(2)5-4-6-10(3)7-8-11-12/h5,8,10,12H,4,6-7H2,1-3H3", "smiles": "ON=CCC(C)CCC=C(C)C"}, {"compound_id": 3260541, "pref_name": "DISODIUM 3(OR 4)-[[6,7-DICHLORO-4-[(2,6-DIMETHYLSULPHONATOPHENYL)AMINO]-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]AMINO]-2,4(OR 3,5)-DIMETHYLBENZENESULPHONATE", "inchikey": "CHVFVGBVVVTYNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24Cl2N2O8S2/c1-13-5-9-23(43(37,38)39)15(3)27(13)33-21-7-8-22(34-28-14(2)6-10-24(16(28)4)44(40,41)42)26-25(21)29(35)17-11-19(31)20(32)12-18(17)30(26)36/h5-12,33-34H,1-4H3,(H,37,38,39)(H,40,41,42)", "smiles": "[Na+].[Na+].Cc1ccc(c(C)c1Nc2ccc(Nc3c(C)ccc(c3C)[S]([O-])(=O)=O)c4C(=O)c5cc(Cl)c(Cl)cc5C(=O)c24)[S]([O-])(=O)=O"}, {"compound_id": 3460669, "pref_name": "N-[4-(4-HYDROXY-6-METHYL-2-OXO-2H-PYRAN-3-YL)-1,3-THIAZOL-2-YL]-2-[N-METHYLPIPERAZINE]ACETAMIDE", "inchikey": "FDKDEIBBXVTHSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O4S/c1-10-7-12(21)14(15(23)24-10)11-9-25-16(17-11)18-13(22)8-20-5-3-19(2)4-6-20/h7,9,21H,3-6,8H2,1-2H3,(H,17,18,22)", "smiles": "CN1CCN(CC(=O)Nc2nc(cs2)C3=C(O)C=C(C)OC3=O)CC1"}, {"compound_id": 3245934, "pref_name": "2-(2-METHOXYPHENYL)-3-OXOBUTYRONITRILE", "inchikey": "GGRUMFZLJSHJFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NO2/c1-8(13)10(7-12)9-5-3-4-6-11(9)14-2/h3-6,10H,1-2H3", "smiles": "N#CC(C(=O)C)C=1C=CC=CC1OC"}, {"compound_id": 3257999, "pref_name": "BUTANOIC ACID, 3-METHYL-, METHYL ESTER", "inchikey": "OQAGVSWESNCJJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3", "smiles": "COC(=O)CC(C)C"}, {"compound_id": 3260972, "pref_name": "3-METHOXYPREGNA-3,5-DIENE-21,17A-CARBOLACTONE", "inchikey": "OKMHWOWJDRPCCT-UHFFFAOYSA-N", "inchi": "InChI=1/C23H32O3/c1-21-10-6-16(25-3)14-15(21)4-5-17-18(21)7-11-22(2)19(17)8-12-23(22)13-9-20(24)26-23/h4,14,17-19H,5-13H2,1-3H3", "smiles": "O=C1OC2(CC1)CCC3C4CC=C5C=C(OC)CCC5(C)C4CCC32C"}, {"compound_id": 3193506, "pref_name": "4-(CYANOACETYL)MORPHOLINE", "inchikey": "AUZPMUJGZZSMCP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O2/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2", "smiles": "N#CCC(=O)N1CCOCC1"}, {"compound_id": 3251162, "pref_name": "1,2-BIS(4-FLUOROPHENYL)-2-HYDROXYETHAN-1-ONE", "inchikey": "VGZHWXAFILGMSR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13,17H", "smiles": "O=C(C1=CC=C(F)C=C1)C(O)C2=CC=C(F)C=C2"}, {"compound_id": 3239832, "pref_name": "N-[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]-9-OCTADECENAMIDE", "inchikey": "WQTPDIMWAXFYPL-UHFFFAOYSA-N", "inchi": "InChI=1/C24H50N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)28-23-22-27-21-20-26-19-18-25/h9-10,26-27H,2-8,11-23,25H2,1H3,(H,28,29)", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)NCCNCCNCCN"}, {"compound_id": 3238939, "pref_name": "2-NONENENITRILE", "inchikey": "WOVJAWMZNOWDII-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15N/c1-2-3-4-5-6-7-8-9-10/h7-8H,2-6H2,1H3", "smiles": "CCCCCCC=CC#N"}, {"compound_id": 3439017, "pref_name": "(Z)-2-(5-FLUORO-1-(4-FLUOROBENZYL)-2-OXOINDOLIN-3-YLIDENE)-N-P-TOLYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "MJVSWWVPEHUGDA-MEFGMAGPSA-N", "inchi": "InChI=1S/C23H18F2N4OS/c1-14-2-9-18(10-3-14)26-23(31)28-27-21-19-12-17(25)8-11-20(19)29(22(21)30)13-15-4-6-16(24)7-5-15/h2-12H,13H2,1H3,(H2,26,28,31)/b27-21-", "smiles": "Cc1ccc(NC(=S)N\\N=C\\2/C(=O)N(Cc3ccc(F)cc3)c4ccc(F)cc24)cc1"}, {"compound_id": 3246847, "pref_name": "3,4-DIHYDRO-6-METHYL-2H-1-BENZOTHIOPYRAN 1,1-DIOXIDE", "inchikey": "WSZWAAAVGHPCNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2S/c1-8-4-5-10-9(7-8)3-2-6-13(10,11)12/h4-5,7H,2-3,6H2,1H3", "smiles": "Cc1cc2c(cc1)S(=O)(=O)CCC2"}, {"compound_id": 3257998, "pref_name": "2-METHYL-6-FURFURYLTHIOPYRAZINE", "inchikey": "KVROPEIAOPWQEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3", "smiles": "n2c(SCc1occc1)cncc2C"}, {"compound_id": 3439629, "pref_name": "N-(7-CYANO-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO)-1H-PYRROLIZIN-6-YL)ACETAMIDE", "inchikey": "LSTWAABUWXAWIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4O3/c1-10(19)16-13-11(9-15)12-3-2-4-18(12)14(13,20)17-5-7-21-8-6-17/h13,20H,2-8H2,1H3,(H,16,19)", "smiles": "CC(=O)NC1C(=C2CCCN2C1(O)N3CCOCC3)C#N"}, {"compound_id": 3202212, "pref_name": "5-SULFOANTHRANILIC ACID", "inchikey": "MJNYPLCGWXFYPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)", "smiles": "Nc1ccc(cc1C(O)=O)S(O)(=O)=O"}, {"compound_id": 3232457, "pref_name": "2'-DEOXYADENOSINE 5'-MONOPHOSPHATE (DAMP)", "inchikey": "KHWCHTKSEGGWEX-RRKCRQDMSA-N", "inchi": "InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1", "smiles": "C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O"}, {"compound_id": 3453562, "pref_name": "N-(4-TERT-BUTYLBENZYL)-1,3-DIMETHYL-4-NITRO-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UEIZNGMWRVFHBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O3/c1-11-14(21(23)24)15(20(5)19-11)16(22)18-10-12-6-8-13(9-7-12)17(2,3)4/h6-9H,10H2,1-5H3,(H,18,22)", "smiles": "Cc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1[N+](=O)[O-]"}, {"compound_id": 3204214, "pref_name": "PARFUMINE", "inchikey": "AHNUBWYOIHCGFN-FQEVSTJZSA-N", "inchi": "InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3/t20-/m0/s1", "smiles": "COC1=C(O)C=C2C(CCN(C)[C@@]22CC3=C(C2=O)C2=C(OCO2)C=C3)=C1"}, {"compound_id": 3210860, "pref_name": "BUTEN-2-YL HEXANOATE", "inchikey": "WOHMRHQZSGWKOD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-4-6-7-8-10(11)12-9(3)5-2/h3-8H2,1-2H3", "smiles": "O=C(OC(=C)CC)CCCCC"}, {"compound_id": 3245815, "pref_name": "N-1-HYDROXYMETHYL-2,3-DIHYDROXYPROPYL-2,2,5,5-TETRAMETHYLPYRROLIDIN-1-OXYL-3-CARBOXAMIDE", "inchikey": "AMPRMQJPOQBXQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26N2O5/c1-12(2)5-8(13(3,4)15(12)20)11(19)14-9(6-16)10(18)7-17/h8-10,16-18,20H,5-7H2,1-4H3,(H,14,19)", "smiles": "CC1(C)CC(C(=O)NC(CO)C(O)CO)C(C)(C)N1[O]"}, {"compound_id": 3454464, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-3,3-DIMETHYL-2-(METHYLSULFINYL)BUTANAMIDE", "inchikey": "IGQMQQMTJLEKNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22ClNO2S/c1-10(11-6-8-12(16)9-7-11)17-14(18)13(20(5)19)15(2,3)4/h6-10,13H,1-5H3,(H,17,18)", "smiles": "CC(NC(=O)C([S+](C)[O-])C(C)(C)C)c1ccc(Cl)cc1"}, {"compound_id": 3457437, "pref_name": "11-DEOXOCUCURBITACIN-I-2-O-BETA-D-GLUCOSIDE", "inchikey": "KCWXQFKDAGXQKV-OTTKNRTFSA-N", "inchi": "InChI=1S/C36H54O11/c1-31(2,44)12-11-24(39)36(8,45)28-20(38)16-35(7)23-10-9-18-19(33(23,5)13-14-34(28,35)6)15-21(29(43)32(18,3)4)46-30-27(42)26(41)25(40)22(17-37)47-30/h9,11-12,15,19-20,22-23,25-28,30,37-38,40-42,44-45H,10,13-14,16-17H2,1-8H3/b12-11+/t19-,20-,22-,23-,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1", "smiles": "CC(C)(O)\\C=C\\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)CC[C@]12C"}, {"compound_id": 3442818, "pref_name": "4-ACETYL-2-(4'-HYDROXY)PHENYL-5-METHYL-1-VINYL-2,3-DIHYDRO-1H-1,2,3-TRIAZOLE", "inchikey": "NKCSBRSKPFMDFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O2/c1-4-15-9(2)13(10(3)17)14-16(15)11-5-7-12(18)8-6-11/h4-8,14,18H,1H2,2-3H3", "smiles": "CC(=O)C1=C(C)N(C=C)N(N1)c2ccc(O)cc2"}, {"compound_id": 3195268, "pref_name": "HEPTADECANE, 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-HEXADECAMETHYL-", "inchikey": "UCUGLVJQUIRCPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68/c1-26(2,3)19-28(7,8)21-30(11,12)23-32(15,16)25-33(17,18)24-31(13,14)22-29(9,10)20-27(4,5)6/h19-25H2,1-18H3", "smiles": "CC(C)(C)CC(C)(C)CC(C)(C)CC(C)(C)CC(C)(C)CC(C)(C)CC(C)(C)CC(C)(C)C"}, {"compound_id": 3433071, "pref_name": "2,6-DIFLUORO-N-(4-(5-OCTYLISOXAZOL-3-YL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "KZRBAIPMOVYTHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27F2N3O3/c1-2-3-4-5-6-7-9-19-16-22(30-33-19)17-12-14-18(15-13-17)28-25(32)29-24(31)23-20(26)10-8-11-21(23)27/h8,10-16H,2-7,9H2,1H3,(H2,28,29,31,32)", "smiles": "CCCCCCCCc1onc(c1)c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2"}, {"compound_id": 3448788, "pref_name": "1-CINNAMYL-3-((2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)PYRROLIDIN-2-ONE", "inchikey": "JMHXLQAHRXFNAM-QPJJXVBHSA-N", "inchi": "InChI=1S/C22H23NO4/c24-21(17-8-9-19-20(15-17)27-14-13-26-19)18-10-12-23(22(18)25)11-4-7-16-5-2-1-3-6-16/h1-9,15,18,21,24H,10-14H2/b7-4+", "smiles": "OC(C1CCN(C\\C=C\\c2ccccc2)C1=O)c3ccc4OCCOc4c3"}, {"compound_id": 3196720, "pref_name": "SODIUM 9-OCTADECENE-1-SULPHONATE", "inchikey": "HDRLZNWDSGYGBZ-UHFFFAOYSA-M", "inchi": "InChI=1/C18H36O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3428692, "pref_name": "N-[2-(2-DIMETHYLAMINO-ETHYL)-1,3-DIOXO-2,3-DIHYDRO-1H-DIBENZO[DE,H]ISOQUINOLIN-10-YL]-ACETAMIDE", "inchikey": "TZRXNBKXIZWBIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O3/c1-13(26)23-16-8-7-14-11-15-5-4-6-17-19(15)20(18(14)12-16)22(28)25(21(17)27)10-9-24(2)3/h4-8,11-12H,9-10H2,1-3H3,(H,23,26)", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4ccc(NC(=O)C)cc4c(C1=O)c23"}, {"compound_id": 3245084, "pref_name": "BUTYL 1H-INDOLE-3-ACETATE", "inchikey": "GRFMAWCPVKWLFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO2/c1-2-3-8-17-14(16)9-11-10-15-13-7-5-4-6-12(11)13/h4-7,10,15H,2-3,8-9H2,1H3", "smiles": "CCCCOC(=O)Cc1c[nH]c2c1cccc2"}, {"compound_id": 3200574, "pref_name": "2-[N-(4-CHLORO-2-METHYLPHENYL)CARBAMOYL]-3-NAPHTHYL ACETATE", "inchikey": "YDDXGGLEFKLWAW-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16ClNO3/c1-12-9-16(21)7-8-18(12)22-20(24)17-10-14-5-3-4-6-15(14)11-19(17)25-13(2)23/h3-11H,1-2H3,(H,22,24)", "smiles": "O=C(OC1=CC=2C=CC=CC2C=C1C(=O)NC3=CC=C(Cl)C=C3C)C"}, {"compound_id": 3250848, "pref_name": "RAMIPRILAT", "inchikey": "KEDYTOTWMPBSLG-HILJTLORSA-N", "inchi": "InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1", "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O"}, {"compound_id": 3221549, "pref_name": "VINYLCYCLOHEXANE", "inchikey": "LDLDYFCCDKENPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14/c1-2-8-6-4-3-5-7-8/h2,8H,1,3-7H2", "smiles": "C=CC1CCCCC1"}, {"compound_id": 3431588, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-1,4A,6A-TRIMETHYL-2-OXO-N-PENTYLHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "FZSXHRMZIAUGIF-QKONGSNMSA-N", "inchi": "InChI=1S/C25H42N2O2/c1-5-6-7-16-26-23(29)20-10-9-18-17-8-11-21-25(3,15-13-22(28)27(21)4)19(17)12-14-24(18,20)2/h17-21H,5-16H2,1-4H3,(H,26,29)/t17-,18-,19-,20+,21+,24-,25+/m0/s1", "smiles": "CCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3202805, "pref_name": "ZAPRINAST", "inchikey": "REZGGXNDEMKIQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)", "smiles": "CCCOC1=CC=CC=C1C2=NC(=O)C3=NNNC3=N2"}, {"compound_id": 3204893, "pref_name": "5-(BROMOMETHYL)-2-FURALDEHYDE", "inchikey": "HJYHSCTYDCMXPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrO2/c7-3-5-1-2-6(4-8)9-5/h1-2,4H,3H2", "smiles": "BrCc1ccc(o1)C=O"}, {"compound_id": 3444010, "pref_name": "DIPROPYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "FSKBWIRISDKKEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28ClN3O4/c1-6-9-27-19(25)14-11(4)22-12(5)15(20(26)28-10-7-2)16(14)17-18(21)24-13(8-3)23-17/h16,22H,6-10H2,1-5H3,(H,23,24)", "smiles": "CCCOC(=O)C1=C(C)NC(=C(C1c2[nH]c(CC)nc2Cl)C(=O)OCCC)C"}, {"compound_id": 3437614, "pref_name": "3-[2-{5-(2-HYDROXYPHENYL)-1,3,4-OXADIAZOL-2-YLTHIO}ACETYL]-2H-CHROMEN-2-ONE", "inchikey": "FYGHRTDDDNYZQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12N2O5S/c22-14-7-3-2-6-12(14)17-20-21-19(26-17)27-10-15(23)13-9-11-5-1-4-8-16(11)25-18(13)24/h1-9,22H,10H2", "smiles": "Oc1ccccc1c2oc(SCC(=O)C3=Cc4ccccc4OC3=O)nn2"}, {"compound_id": 3447972, "pref_name": "(E)-ETHYL 3-(3-(TRIFLUOROMETHYL)PHENYL)-4,5,6,7-TETRAHYDROBENZO[D]THIAZOL-2(3H)-YLIDENECARBAMATE", "inchikey": "ADQMTUFRPDETRD-RCCKNPSSSA-N", "inchi": "InChI=1S/C17H17F3N2O2S/c1-2-24-16(23)21-15-22(13-8-3-4-9-14(13)25-15)12-7-5-6-11(10-12)17(18,19)20/h5-7,10H,2-4,8-9H2,1H3/b21-15+", "smiles": "CCOC(=O)\\N=C/1\\SC2=C(CCCC2)N1c3cccc(c3)C(F)(F)F"}, {"compound_id": 3450845, "pref_name": "3-TERT-BUTYL-4-IODO-1-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "HNWBNHXENCSMKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13F3IN5OS/c1-11(2,3)7-5(16)6(21(4)20-7)8(22)17-10-19-18-9(23-10)12(13,14)15/h1-4H3,(H,17,19,22)", "smiles": "Cn1nc(c(I)c1C(=O)Nc2nnc(s2)C(F)(F)F)C(C)(C)C"}, {"compound_id": 2126116, "pref_name": "CALCIUM DOBESILATE", "inchikey": "QGNBTYAQAPLTMX-UHFFFAOYSA-L", "inchi": "InChI=1S/2C6H6O5S.Ca/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;/h2*1-3,7-8H,(H,9,10,11);/q;;+2/p-2", "smiles": "O=S(=O)([O-])c1cc(O)ccc1O.O=S(=O)([O-])c1cc(O)ccc1O.[Ca+2]"}, {"compound_id": 3232771, "pref_name": "PENTANE-2,4-DIOL", "inchikey": "GTCCGKPBSJZVRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3", "smiles": "OC(C)CC(O)C"}, {"compound_id": 3238521, "pref_name": "2,3-DIHYDROXYFUMARIC ACID", "inchikey": "BZCOSCNPHJNQBP-OWOJBTEDSA-N", "inchi": "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)", "smiles": "O=C(O)C(O)=C(O)C(=O)O"}, {"compound_id": 3437673, "pref_name": "1-[2-(4-ETHOXYCARBONYLPIPERAZINE-1-YL)ACETYL]-3-METHYL-2,6-BIS(M-FLUOROPHENYL)PIPERIDIN-4-ONE", "inchikey": "VZXNYQWBEWYENS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31F2N3O4/c1-3-36-27(35)31-12-10-30(11-13-31)17-25(34)32-23(19-6-4-8-21(28)14-19)16-24(33)18(2)26(32)20-7-5-9-22(29)15-20/h4-9,14-15,18,23,26H,3,10-13,16-17H2,1-2H3", "smiles": "CCOC(=O)N1CCN(CC(=O)N2C(CC(=O)C(C)C2c3cccc(F)c3)c4cccc(F)c4)CC1"}, {"compound_id": 3460976, "pref_name": "2-(DIMETHYLAMINO)ETHYL DIMETHYLCARBAMATE", "inchikey": "CKFCYMDUKBIIHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O2/c1-8(2)5-6-11-7(10)9(3)4/h5-6H2,1-4H3", "smiles": "CN(C)CCOC(=O)N(C)C"}, {"compound_id": 3442902, "pref_name": "DI-O-CHLOROACETYLCURCUMIN", "inchikey": "YVHQRPMIUVALCP-FCXRPNKRSA-N", "inchi": "InChI=1S/C25H22Cl2O8/c1-32-22-11-16(5-9-20(22)34-24(30)14-26)3-7-18(28)13-19(29)8-4-17-6-10-21(23(12-17)33-2)35-25(31)15-27/h3-12H,13-15H2,1-2H3/b7-3+,8-4+", "smiles": "COc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CCl)c(OC)c2)ccc1OC(=O)CCl"}, {"compound_id": 3197284, "pref_name": "(2,2-BIS(NONYLOXY)ETHYL)BENZENE", "inchikey": "GUGANXZUIVXJBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H46O2/c1-3-5-7-9-11-13-18-22-27-26(24-25-20-16-15-17-21-25)28-23-19-14-12-10-8-6-4-2/h15-17,20-21,26H,3-14,18-19,22-24H2,1-2H3", "smiles": "CCCCCCCCCOC(Cc1ccccc1)OCCCCCCCCC"}, {"compound_id": 3258263, "pref_name": "N-NITROSO-N-ETHYLANILINE", "inchikey": "WXRXVZXYLBWKRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-2-10(9-11)8-6-4-3-5-7-8/h3-7H,2H2,1H3", "smiles": "CCN(N=O)c1ccccc1"}, {"compound_id": 3459027, "pref_name": "1-(1-(NAPHTH-2-YL)ETHYLIDENE)-4-PHENYLTHIOSEMICARBAZIDE", "inchikey": "WJRBQTIOMCBJEI-STZFKDTASA-N", "inchi": "InChI=1S/C19H17N3S/c1-14(16-12-11-15-7-5-6-8-17(15)13-16)21-22-19(23)20-18-9-3-2-4-10-18/h2-13H,1H3,(H2,20,22,23)/b21-14-", "smiles": "C\\C(=N\\NC(=S)Nc1ccccc1)\\c2ccc3ccccc3c2"}, {"compound_id": 3210038, "pref_name": "3-NITRO-4-PHENOXY-5-SULPHAMOYLBENZOIC ACID", "inchikey": "NXJUSSNAIUIVKY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10N2O7S/c14-23(20,21)11-7-8(13(16)17)6-10(15(18)19)12(11)22-9-4-2-1-3-5-9/h1-7H,(H,16,17)(H2,14,20,21)", "smiles": "O=C(O)C=1C=C(C(OC=2C=CC=CC2)=C(C1)S(=O)(=O)N)[N+](=O)[O-]"}, {"compound_id": 3234161, "pref_name": "1,1'-(IMINODIETHANE-2,1-DIYL)BIS(2-AMINO-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE)", "inchikey": "GATGYMBYAYXMFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N7O2/c11-9-14-7(18)5-16(9)3-1-13-2-4-17-6-8(19)15-10(17)12/h13H,1-6H2,(H2,11,14,18)(H2,12,15,19)", "smiles": "NC1=NC(=O)CN1CCNCCN1CC(=O)N=C1N"}, {"compound_id": 3192968, "pref_name": "(METHYLTHIO)ACETIC ACID", "inchikey": "HGTBAIVLETUVCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)", "smiles": "CSCC(O)=O"}, {"compound_id": 3258200, "pref_name": "TRIBROMOINDIGO", "inchikey": "QTVVYIZRATVXBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H7Br3N2O2/c17-6-1-2-11-8(3-6)15(22)13(20-11)14-16(23)9-4-7(18)5-10(19)12(9)21-14/h1-5,20-21H", "smiles": "Brc1ccc2NC(C(=O)c2c1)=C1Nc2c(cc(Br)cc2Br)C1=O"}, {"compound_id": 3239355, "pref_name": "CIS-3,5,5-TRIMETHYLCYCLOHEXAN-1-OL", "inchikey": "BRRVXFOKWJKTGG-JGVFFNPUSA-N", "inchi": "InChI=1/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3", "smiles": "C[C@H]1C[C@@H](O)CC(C)(C)C1"}, {"compound_id": 3235373, "pref_name": "4-[(DIMETHYLAMINO)METHYL]-2,5-DIMETHYLPHENOL HYDROCHLORIDE", "inchikey": "MQWJOFTUFWVKJU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17NO.ClH/c1-8-6-11(13)9(2)5-10(8)7-12(3)4;/h5-6,13H,7H2,1-4H3;1H", "smiles": "Cl.OC=1C=C(C(=CC1C)CN(C)C)C"}, {"compound_id": 3236698, "pref_name": "CARBAMIC ACID, N-(3-ISOCYANATOMETHYLPHENYL)-, 2-ETHYLHEXYL ESTER", "inchikey": "HZXOAHQYDYYYQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O3/c1-3-5-7-14(4-2)12-22-17(21)19-16-9-6-8-15(10-16)11-18-13-20/h6,8-10,14H,3-5,7,11-12H2,1-2H3,(H,19,21)", "smiles": "CCCCC(CC)COC(=O)Nc1cccc(CN=C=O)c1"}, {"compound_id": 3247145, "pref_name": "HEXADECYL (4-CHLORO-3-((4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL)AMINO)PHENYL)CARBAMATE", "inchikey": "NBLZYZCFWBIZBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H42Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-43-32(42)37-24-16-17-25(34)28(21-24)38-29-22-30(41)40(39-29)31-26(35)19-23(33)20-27(31)36/h16-17,19-21H,2-15,18,22H2,1H3,(H,37,42)(H,38,39)", "smiles": "CCCCCCCCCCCCCCCCOC(=O)Nc1ccc(Cl)c(NC2=NN(C(=O)C2)c2c(Cl)cc(Cl)cc2Cl)c1"}, {"compound_id": 3235988, "pref_name": "MYCLOBUTANIL", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3", "smiles": "Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2"}, {"compound_id": 3259370, "pref_name": "1,4,5,8,9,10-HEXAHYDROANTHRACENE", "inchikey": "LNRAWXJRDXDHJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-4H,5-10H2", "smiles": "C1C=CCC2=C1CC1=C(CC=CC1)C2"}, {"compound_id": 3432974, "pref_name": "3-({[BIS-(2-METHOXY-ETHOXY)-PHOSPHORYL]-PHENYL-METHYL}-AMINO)-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID 2-METHOXY-ETHYL ESTER", "inchikey": "RLFFEYIFRGFUOI-CZIZESTLSA-N", "inchi": "InChI=1S/C21H31N2O8PS/c1-26-10-13-29-21(24)18(16-22)20(33-4)23-19(17-8-6-5-7-9-17)32(25,30-14-11-27-2)31-15-12-28-3/h5-9,19,23H,10-15H2,1-4H3/b20-18+", "smiles": "COCCOC(=O)\\C(=C(/NC(c1ccccc1)P(=O)(OCCOC)OCCOC)\\SC)\\C#N"}, {"compound_id": 3253839, "pref_name": "2,4,6-TRIBROMOANILINE", "inchikey": "GVPODVKBTHCGFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2", "smiles": "Nc1c(Br)cc(Br)cc1Br"}, {"compound_id": 3211688, "pref_name": "N,N-DIETHYLMETHANESULPHONAMIDE", "inchikey": "KSEMETYAQIUBQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO2S/c1-4-6(5-2)9(3,7)8/h4-5H2,1-3H3", "smiles": "CCN(CC)S(=O)(=O)C"}, {"compound_id": 3257495, "pref_name": "BENZYLSUCCINATE", "inchikey": "UGUBQKZSNQWWEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)", "smiles": "OC(=O)CCC(=O)OCc1ccccc1"}, {"compound_id": 2126205, "pref_name": "CENICRIVIROC", "inchikey": "PNDKCRDVVKJPKG-WHERJAGFSA-N", "inchi": "InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1", "smiles": "CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1"}, {"compound_id": 3256421, "pref_name": "4-AMINO-2-METHYLQUINOLINE", "inchikey": "COCFIBRMFPWUDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H2,11,12)", "smiles": "Cc1cc(N)c2ccccc2n1"}, {"compound_id": 3219164, "pref_name": "1-PENTEN-3-ONE, 1-(2,4,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)-", "inchikey": "FDKVIOKCJHJJNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-5-13(15)6-7-14-11(3)8-10(2)9-12(14)4/h6-8,11-12,14H,5,9H2,1-4H3", "smiles": "CCC(=O)/C=C/C1C(C)CC(=CC1C)C"}, {"compound_id": 3214467, "pref_name": "2,3,3',4,4',5'-HEXACHLOROBIPHENYL (PCB 157)", "inchikey": "YTWXDQVNPCIEOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-7-2-1-6(10(16)12(7)18)5-3-8(14)11(17)9(15)4-5/h1-4H", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1"}, {"compound_id": 3209839, "pref_name": "BIS(2,4-DIMETHYLBENZOYL) PEROXIDE -", "inchikey": "JRKBQVTYVJXPBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O4/c1-11-5-7-15(13(3)9-11)17(19)21-22-18(20)16-8-6-12(2)10-14(16)4/h5-10H,1-4H3", "smiles": "CC1=CC(C)=C(C=C1)C(=O)OOC(=O)C1=C(C)C=C(C)C=C1"}, {"compound_id": 3252730, "pref_name": "3,5-BIS(TRIFLUOROMETHYL)BENZENEDIAZONIUM", "inchikey": "OBUHATYQFHFCRT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H3F6N2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)16-15/h1-3H/q+1", "smiles": "N#[N+]C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3230869, "pref_name": "DODECYL (9Z,12Z)-OCTADECA-9,12-DIENOATE", "inchikey": "YEVRRNZSZWIYCX-BIXSNLIQSA-N", "inchi": "InChI=1/C30H56O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17H,3-10,12,14-15,18-29H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3458786, "pref_name": "3-(4-BROMO-2-FLUOROBENZYLSULFONYL)-N-(4-CHLOROBENZYLIDENE)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "XKZMQXORVLZBRI-NSKAYECMSA-N", "inchi": "InChI=1S/C22H18BrClFN5O2S2/c1-13(2)19-11-33-21(27-19)20-28-29-22(30(20)26-10-14-3-7-17(24)8-4-14)34(31,32)12-15-5-6-16(23)9-18(15)25/h3-11,13H,12H2,1-2H3/b26-10+", "smiles": "CC(C)c1csc(n1)c2nnc(n2\\N=C\\c3ccc(Cl)cc3)S(=O)(=O)Cc4ccc(Br)cc4F"}, {"compound_id": 3251165, "pref_name": "1-HEXYLPYRROLIDINE", "inchikey": "OUKZCQQNMWXMNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N/c1-2-3-4-5-8-11-9-6-7-10-11/h2-10H2,1H3", "smiles": "CCCCCCN1CCCC1"}, {"compound_id": 3454181, "pref_name": "2-METHOXY-N-METHYL-2-(3-(P-TOLYLOXYMETHYL)PHENYL)ACETAMIDE", "inchikey": "RQNBGKWLYUJFEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO3/c1-13-7-9-16(10-8-13)22-12-14-5-4-6-15(11-14)17(21-3)18(20)19-2/h4-11,17H,12H2,1-3H3,(H,19,20)", "smiles": "CNC(=O)C(OC)c1cccc(COc2ccc(C)cc2)c1"}, {"compound_id": 3257475, "pref_name": "4-BROMOBENZENE-1,2-DIAMINE", "inchikey": "WIHHVKUARKTSBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2", "smiles": "Nc1ccc(Br)cc1N"}, {"compound_id": 3207626, "pref_name": "5,8-DIMETHYLQUINOLINE", "inchikey": "VVLZEQKZPNOPNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N/c1-8-5-6-9(2)11-10(8)4-3-7-12-11/h3-7H,1-2H3", "smiles": "Cc1c2cccnc2c(C)cc1"}, {"compound_id": 3438462, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL CINNAMATE", "inchikey": "XUHLCFAFTMPEKX-GVDLSJHMSA-N", "inchi": "InChI=1S/C19H26O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-8,10,12,14-15,17-18H,9,11,13H2,1-3H3/b12-10+/t15-,17+,18-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3226790, "pref_name": "2,2,6,6-TETRACHLORO-1-HYDROXYCYCLOHEXANECARBOXAMIDE", "inchikey": "RVKIWQKIIQDAJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9Cl4NO2/c8-5(9)2-1-3-6(10,11)7(5,14)4(12)13/h14H,1-3H2,(H2,12,13)", "smiles": "NC(=O)C1(O)C(Cl)(Cl)CCCC1(Cl)Cl"}, {"compound_id": 3243686, "pref_name": "N,N-DIMETHYLTRIDECYLAMINE", "inchikey": "ADXNPXDFKKWVGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h4-15H2,1-3H3", "smiles": "CCCCCCCCCCCCCN(C)C"}, {"compound_id": 3254746, "pref_name": "METHYL 2-PHENYLPROPIONATE", "inchikey": "DZIQUZJSNSZOCH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3", "smiles": "O=C(OC)C(C=1C=CC=CC1)C"}, {"compound_id": 3259323, "pref_name": "2-(2-HYDROXYETHOXY)ETHYL CYCLOHEXANECARBOXYLATE", "inchikey": "IBDLWKKCNXTUCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c12-6-7-14-8-9-15-11(13)10-4-2-1-3-5-10/h10,12H,1-9H2", "smiles": "OCCOCCOC(=O)C1CCCCC1"}, {"compound_id": 3227795, "pref_name": "2-HYDROXY-1,4-NAPHTHOQUINONE", "inchikey": "CSFWPUWCSPOLJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H", "smiles": "C1=CC=C2C(=C1)C(=O)C=C(C2=O)O"}, {"compound_id": 3225500, "pref_name": "THIAZOLE, 2-ETHYL-4-METHYL-", "inchikey": "VGRVKVGGUPOCMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NS/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3", "smiles": "CCc1nc(C)cs1"}, {"compound_id": 2324922, "pref_name": "FF-10101", "inchikey": "HJFSVYUFOXAVAA-YUAYGMJFSA-N", "inchi": "InChI=1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/b12-10+/t22-/m0/s1", "smiles": "CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C"}, {"compound_id": 3250406, "pref_name": "2-(4-FLUOROPHENYL)-5-PHENYLOXAZOLE", "inchikey": "LYJAYIOONPEHJW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10FNO/c16-13-8-6-12(7-9-13)15-17-10-14(18-15)11-4-2-1-3-5-11/h1-10H", "smiles": "FC=1C=CC(=CC1)C2=NC=C(O2)C=3C=CC=CC3"}, {"compound_id": 3205068, "pref_name": "2,2'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[3-OXO-N-PHENYLBUTYRAMIDE]", "inchikey": "DMPXHEMGDYKSFL-UHFFFAOYSA-N", "inchi": "InChI=1/C34H32N6O6/c1-21(41)31(33(43)35-25-11-7-5-8-12-25)39-37-27-17-15-23(19-29(27)45-3)24-16-18-28(30(20-24)46-4)38-40-32(22(2)42)34(44)36-26-13-9-6-10-14-26/h5-20,31-32H,1-4H3,(H,35,43)(H,36,44)", "smiles": "O=C(NC=1C=CC=CC1)C(N=NC=2C=CC(=CC2OC)C3=CC=C(N=NC(C(=O)NC=4C=CC=CC4)C(=O)C)C(OC)=C3)C(=O)C"}, {"compound_id": 3431148, "pref_name": "4-(3-(3-CHLORO-4-METHYLPHENYL)THIOUREIDO)-N-(5-METHYLISOXAZOL-3-YL)BENZENESULFONAMIDE ", "inchikey": "SQSQXNWXVOPLPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClN4O3S2/c1-11-3-4-14(10-16(11)19)21-18(27)20-13-5-7-15(8-6-13)28(24,25)23-17-9-12(2)26-22-17/h3-10H,1-2H3,(H,22,23)(H2,20,21,27)", "smiles": "Cc1onc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C)c(Cl)c3)cc2)c1"}, {"compound_id": 3211875, "pref_name": "TRIPROPYLENE GLYCOL DIACRYLATE", "inchikey": "LJRSZGKUUZPHEB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O6/c1-6-14(16)20-9-12(4)18-8-11(3)19-10-13(5)21-15(17)7-2/h6-7,11-13H,1-2,8-10H2,3-5H3", "smiles": "O=C(OCC(OCC(OCC(OC(=O)C=C)C)C)C)C=C"}, {"compound_id": 2127653, "pref_name": "OTAMIXABAN", "inchikey": "PFGVNLZDWRZPJW-OPAMFIHVSA-N", "inchi": "InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1", "smiles": "COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1"}, {"compound_id": 3249206, "pref_name": "CYCLOHEXAN-1-ONE TERT-BUTYLHYDRAZONE", "inchikey": "JWJIUAWMOSFEKA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20N2/c1-10(2,3)12-11-9-7-5-4-6-8-9/h12H,4-8H2,1-3H3", "smiles": "N(NC(C)(C)C)=C1CCCCC1"}, {"compound_id": 3457503, "pref_name": "(E)-2,5-DIHYDROXY-3-METHYL-6-(PENTADEC-10-ENYL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "KQWFKXIAVOXCLU-VOTSOKGWSA-N", "inchi": "InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(25)19(23)17(2)20(24)22(18)26/h6-7,23,26H,3-5,8-16H2,1-2H3/b7-6+", "smiles": "CCCC\\C=C\\CCCCCCCCCC1=C(O)C(=O)C(=C(O)C1=O)C"}, {"compound_id": 3438551, "pref_name": "(E)-1-(3-BROMO-2-HYDROXY-4,6-DIMETHOXYPHENYL)-3-(3-BROMOPHENYL)PROP-2-EN-1-ONE", "inchikey": "QEVNHNOVKIMEKY-VOTSOKGWSA-N", "inchi": "InChI=1S/C17H14Br2O4/c1-22-13-9-14(23-2)16(19)17(21)15(13)12(20)7-6-10-4-3-5-11(18)8-10/h3-9,21H,1-2H3/b7-6+", "smiles": "COc1cc(OC)c(C(=O)\\C=C\\c2cccc(Br)c2)c(O)c1Br"}, {"compound_id": 3438413, "pref_name": "METHYL-2-((2E,4E)-5-(BENZO[D][1,3]DIOXOL-6-YL)PENTA-2,4-DIENAMIDO)ACETATE", "inchikey": "BUPFMHSULUOIRG-ZUVMSYQZSA-N", "inchi": "InChI=1S/C15H15NO5/c1-19-15(18)9-16-14(17)5-3-2-4-11-6-7-12-13(8-11)21-10-20-12/h2-8H,9-10H2,1H3,(H,16,17)/b4-2+,5-3+", "smiles": "COC(=O)CNC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1"}, {"compound_id": 3454780, "pref_name": "5',7'-DINITRO-N-(PENTAN-3-YL)-3',4'-DIHYDRO-2'H-SPIRO[CYCLOHEXANE-1,1'-NAPHTHALEN]-6'-AMINE", "inchikey": "ZBTHOPZGQIUUKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N3O4/c1-3-14(4-2)21-18-17(22(24)25)13-16-15(19(18)23(26)27)9-8-12-20(16)10-6-5-7-11-20/h13-14,21H,3-12H2,1-2H3", "smiles": "CCC(CC)Nc1c(cc2c(CCCC23CCCCC3)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3215235, "pref_name": "1,4-METHANO-1,4,4A,9A-TETRAHYDRO-9H-FLUORENE", "inchikey": "XUFPYLQWLKKGDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14/c1-2-4-12-9(3-1)8-13-10-5-6-11(7-10)14(12)13/h1-6,10-11,13-14H,7-8H2", "smiles": "C1C2C=CC1C3C2CC4=CC=CC=C34"}, {"compound_id": 3213207, "pref_name": "HEPTYLPARABEN", "inchikey": "ZTJORNVITHUQJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3", "smiles": "CCCCCCCOC(=O)c1ccc(O)cc1"}, {"compound_id": 3246977, "pref_name": "BENZYLOXYCARBONYLTRYPTOPHAN", "inchikey": "AHYFYYVVAXRMKB-KRWDZBQOSA-N", "inchi": "InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1", "smiles": "[O-]C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1"}, {"compound_id": 3430871, "pref_name": "EPIFRIEDELINOL", "inchikey": "XCDQFROEGGNAER-PFOIMGGJSA-N", "inchi": "InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1", "smiles": "C[C@H]1[C@@H](O)CC[C@@H]2[C@]1(C)CC[C@H]3[C@@]2(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]34C"}, {"compound_id": 3247348, "pref_name": "4-THIACYCLOHEXANONE", "inchikey": "OVRJVKCZJCNSOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8OS/c6-5-1-3-7-4-2-5/h1-4H2", "smiles": "O=C1CCSCC1"}, {"compound_id": 3203943, "pref_name": "(Z,E,Z)-TRIDECA-4,7,10-TRIEN-1-YL ACETATE", "inchikey": "WSXRBDKQLAZFRN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h4-5,7-8,10-11H,3,6,9,12-14H2,1-2H3", "smiles": "O=C(OCCCC=CCC=CCC=CCC)C"}, {"compound_id": 3221038, "pref_name": "CUSCOHYGRINE", "inchikey": "ZEBIACKKLGVLFZ-TXEJJXNPSA-N", "smiles": "CN1CCC[C@@H]1CC(=O)C[C@@H]2CCCN2C"}, {"compound_id": 3218010, "pref_name": "1-(3-BUTOXYPROPOXY)PROPAN-1-OL", "inchikey": "LNFLHXZJCVGTSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O3/c1-3-5-7-12-8-6-9-13-10(11)4-2/h10-11H,3-9H2,1-2H3/t10-/m1/s1", "smiles": "CCCCOCCCOC(O)CC"}, {"compound_id": 2130313, "pref_name": "MK0686", "inchikey": "WZZIQHIQMWJNLU-LLVKDONJSA-N", "inchi": "InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1", "smiles": "COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1"}, {"compound_id": 3242326, "pref_name": "3-[(1,3-DIHYDRO-1,3,3-TRIMETHYL-2H-INDOL-2-YLIDENE)ETHYLIDENE]-9-ETHYL-3H-CARBAZOLIUM CHLORIDE", "inchikey": "JPMARVPXSSJVDI-UHFFFAOYSA-M", "inchi": "InChI=1/C27H27N2.ClH/c1-5-29-23-12-8-6-10-20(23)21-18-19(14-16-24(21)29)15-17-26-27(2,3)22-11-7-9-13-25(22)28(26)4;/h6-18H,5H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CC[N+]=2c1ccccc1/C/3=C/C(/C=CC=23)=CC=C5N(C)c4ccccc4C5(C)C"}, {"compound_id": 3235582, "pref_name": "2,2'-BIPYRIDINE", "inchikey": "ROFVEXUMMXZLPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H", "smiles": "c1ccc(nc1)-c1ccccn1"}, {"compound_id": 3460885, "pref_name": "STEMOFOLINE", "inchikey": "DTVYAHOULQCSMS-JQANZLKUSA-N", "inchi": "InChI=1S/C22H29NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h11,13-16H,5-10H2,1-4H3/b19-18-/t11-,13-,14?,15+,16+,21-,22+/m0/s1", "smiles": "CCCC[C@]12[C@H]3C[C@H]4[C@H]5[C@H](C)\\C(=C/6\\OC(=O)C(=C6OC)C)\\O[C@]5(O3)C1CCN24"}, {"compound_id": 3252515, "pref_name": "UMESPIRONE", "inchikey": "BXNRTMZZILHVNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3", "smiles": "CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(CC3)c4ccccc4OC)C(=O)C(C1=O)C2(C)C"}, {"compound_id": 3437857, "pref_name": "1-(4-BROMOPHENYL)4-(2-CHLOROPYRIDIN-3-YL)AMINOPHTHALAZINE", "inchikey": "PJQGPISMYRKLJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12BrClN4/c20-13-9-7-12(8-10-13)17-14-4-1-2-5-15(14)19(25-24-17)23-16-6-3-11-22-18(16)21/h1-11H,(H,23,25)", "smiles": "Clc1ncccc1Nc2nnc(c3ccc(Br)cc3)c4ccccc24"}, {"compound_id": 3252341, "pref_name": "CLOMESONE", "inchikey": "SEHSPJCWCBQHPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9ClO5S2/c1-11(6,7)4-12(8,9)10-3-2-5/h2-4H2,1H3", "smiles": "C[S](=O)(=O)C[S](=O)(=O)OCCCl"}, {"compound_id": 2123105, "pref_name": "AVANAFIL", "inchikey": "WEAJZXNPAWBCOA-INIZCTEOSA-N", "inchi": "InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1", "smiles": "COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl"}, {"compound_id": 3199117, "pref_name": "DODECANAMIDE, N-[3-(4-MORPHOLINYL)PROPYL]-", "inchikey": "QKJRNVLZJXENQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38N2O2/c1-2-3-4-5-6-7-8-9-10-12-19(22)20-13-11-14-21-15-17-23-18-16-21/h2-18H2,1H3,(H,20,22)", "smiles": "CCCCCCCCCCCC(=O)NCCCN1CCOCC1"}, {"compound_id": 3247805, "pref_name": "PICOLINAFEN", "inchikey": "CWKFPEBMTGKLKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)", "smiles": "Fc1ccc(NC(=O)c2cccc(Oc3cccc(c3)C(F)(F)F)n2)cc1"}, {"compound_id": 2126720, "pref_name": "FILOREXANT", "inchikey": "NPFDWHQSDBWQLH-QZTJIDSGSA-N", "inchi": "InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1", "smiles": "Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1"}, {"compound_id": 2127550, "pref_name": "NIMUSTINE", "inchikey": "VFEDRRNHLBGPNN-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3/t22-,25+,26+,28-,29+,30+,33+,34-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)c5ccc(Cl)cc5Cl"}, {"compound_id": 3212330, "pref_name": "OMEGA-CONOTOXIN G VIA (REDUCED)", "inchikey": "XJKFZICVAPPHCK-NZPQQUJLSA-N", "inchi": 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"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(N)=O"}, {"compound_id": 3433757, "pref_name": "(Z)-N'-(1-(2-METHYLBENZYL)-2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZIDE", "inchikey": "APUWWUMAFLVFJN-FLFQWRMESA-N", "inchi": "InChI=1S/C23H19N3O2/c1-16-9-5-6-12-18(16)15-26-20-14-8-7-13-19(20)21(23(26)28)24-25-22(27)17-10-3-2-4-11-17/h2-14H,15H2,1H3,(H,25,27)/b24-21-", "smiles": "Cc1ccccc1CN2C(=O)\\C(=N/NC(=O)c3ccccc3)\\c4ccccc24"}, {"compound_id": 3213063, "pref_name": "7-METHYLINDOLE", "inchikey": "KGWPHCDTOLQQEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-7-3-2-4-8-5-6-10-9(7)8/h2-6,10H,1H3", "smiles": "Cc1c2[nH]ccc2ccc1"}, {"compound_id": 3229736, "pref_name": "4'-NITROBENZANILIDE", "inchikey": "GMGQGZYFQSCZCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)14-11-6-8-12(9-7-11)15(17)18/h1-9H,(H,14,16)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)c2ccccc2)cc1"}, {"compound_id": 3235809, "pref_name": "OPC-13463", "inchikey": "BXLPPWLKFWCWOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7H,1-3H3,(H,19,20)", "smiles": "Cc1c(c(c2cccc(c2)N(=O)=O)c(c(C)n1)C(=O)OC)C(=O)O"}, {"compound_id": 2124000, "pref_name": "FLIBANSERIN", "inchikey": "PPRRDFIXUUSXRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)", "smiles": "O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1"}, {"compound_id": 3239238, "pref_name": "2-(BENZYL)-6-ETHOXY-7-METHOXY-1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "ZAGFAVZXMJYQOE-UHFFFAOYSA-N", "inchi": "InChI=1/C22H19NO4/c1-3-27-18-12-10-16-19-15(9-11-17(26-2)20(18)19)21(24)23(22(16)25)13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3", "smiles": "O=C1C2=CC=C(OC)C=3C(OCC)=CC=C(C(=O)N1CC=4C=CC=CC4)C23"}, {"compound_id": 3448859, "pref_name": "BENZO[D][1,3]DIOXOL-5-YL(DIETHOXYPHOSPHORYL)METHYL 2-(3-(TRIFLUOROMETHYL)PHENOXY)ACETATE", "inchikey": "UUZKFCHVBZMKNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F3O8P/c1-3-30-33(26,31-4-2)20(14-8-9-17-18(10-14)29-13-28-17)32-19(25)12-27-16-7-5-6-15(11-16)21(22,23)24/h5-11,20H,3-4,12-13H2,1-2H3", "smiles": "CCOP(=O)(OCC)C(OC(=O)COc1cccc(c1)C(F)(F)F)c2ccc3OCOc3c2"}, {"compound_id": 3196878, "pref_name": "3-(OCTADECYLAMINO)PROPANE-1,2-DIOL", "inchikey": "ULIKETKXKSFNTL-UHFFFAOYSA-N", "inchi": "InChI=1/C21H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21(24)20-23/h21-24H,2-20H2,1H3", "smiles": "OCC(O)CNCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3430986, "pref_name": "OPHIOBOLIN I", "inchikey": "PWHAYWTWJLFKJT-MUKMEUIDSA-N", "inchi": "InChI=1S/C25H36O3/c1-15(2)10-19-12-17(4)25(28-19)9-8-24(5)13-20-16(3)11-21(27)23(20)18(14-26)6-7-22(24)25/h6,10-11,17,19-20,22-23,26H,7-9,12-14H2,1-5H3/b18-6-/t17-,19-,20+,22+,23-,24+,25-/m0/s1", "smiles": "C[C@H]1C[C@@H](O[C@@]12CC[C@]3(C)C[C@H]4[C@@H](C(=O)C=C4C)\\C(=C/C[C@@H]23)\\CO)C=C(C)C"}, {"compound_id": 3429589, "pref_name": "(2E,4E)-1,5-DIPHENYLPENTA-2,4-DIEN-1-ONE ", "inchikey": "QONKLJMPKWQQFG-HPIZBCMHSA-N", "inchi": "InChI=1S/C17H14O/c18-17(16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-14H/b11-7+,14-8+", "smiles": "O=C(\\C=C\\C=C\\c1ccccc1)c2ccccc2"}, {"compound_id": 3431734, "pref_name": "(R)-4-(4-(3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL)-1,4-DIAZEPANE-1-CARBONYL)BENZOIC ACID", "inchikey": "NXUBRAZWHJADLI-QGZVFWFLSA-N", "inchi": "InChI=1S/C23H24F3N3O4/c24-18-13-20(26)19(25)11-16(18)10-17(27)12-21(30)28-6-1-7-29(9-8-28)22(31)14-2-4-15(5-3-14)23(32)33/h2-5,11,13,17H,1,6-10,12,27H2,(H,32,33)/t17-/m1/s1", "smiles": "N[C@@H](CC(=O)N1CCCN(CC1)C(=O)c2ccc(cc2)C(=O)O)Cc3cc(F)c(F)cc3F"}, {"compound_id": 3221828, "pref_name": "1,6-HEXANEDIYLBIS[TRICHLOROSILANE]", "inchikey": "ICJGKYTXBRDUMV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12Cl6Si2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2", "smiles": "Cl[Si](Cl)(Cl)CCCCCC[Si](Cl)(Cl)Cl"}, {"compound_id": 3197848, "pref_name": "1-(5-CHLORO-2-HYDROXYPHENYLAZO)-2-NAPHTHOL", "inchikey": "HQKOBNMULFASAN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11ClN2O2/c17-11-6-8-14(20)13(9-11)18-19-16-12-4-2-1-3-10(12)5-7-15(16)21/h1-9,20-21H", "smiles": "ClC1=CC=C(O)C(N=NC2=C(O)C=CC=3C=CC=CC32)=C1"}, {"compound_id": 3229928, "pref_name": "ETHYL HYDROGEN 7A-(ACETYLTHIO)-17A-HYDROXY-3-OXOPREGN-4-ENE-21,21-DICARBOXYLATE <U+03B3>-LACTONE", "inchikey": "KRLMIXGEJNGQOO-UHFFFAOYSA-N", "inchi": "InChI=1/C27H36O6S/c1-5-32-23(30)18-14-27(33-24(18)31)11-8-20-22-19(7-10-26(20,27)4)25(3)9-6-17(29)12-16(25)13-21(22)34-15(2)28/h12,18-22H,5-11,13-14H2,1-4H3", "smiles": "O=C(SC1CC2=CC(=O)CCC2(C)C3CCC4(C)C(CCC54OC(=O)C(C(=O)OCC)C5)C13)C"}, {"compound_id": 3251719, "pref_name": "DI-TERT-BUTYL PHTHALATE", "inchikey": "RYCNBIYTZSGSPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O4/c1-15(2,3)19-13(17)11-9-7-8-10-12(11)14(18)20-16(4,5)6/h7-10H,1-6H3", "smiles": "CC(C)(C)OC(=O)c1c(cccc1)C(=O)OC(C)(C)C"}, {"compound_id": 3242623, "pref_name": "1,2-ETHANEDIAMINE, N,N-BIS(2-AMINOETHYL)-", "inchikey": "MBYLVOKEDDQJDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2", "smiles": "NCCN(CCN)CCN"}, {"compound_id": 3226368, "pref_name": "CHLOROMETHYL METHYL ETHER", "inchikey": "XJUZRXYOEPSWMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3", "smiles": "COCCl"}, {"compound_id": 3215821, "pref_name": "PENTASODIUM 3-[[4-[[4-[[4-CHLORO-6-[(3-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2,5-DIMETHYLPHENYL]AZO]-2,5-DISULPHONATOPHENYL]AZO]-4-HYDROXY-5-(PHENYLAMINO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "WXWWFFKUYGVUIQ-UHFFFAOYSA-I", "inchi": "InChI=1/C39H31ClN10O16S5.5Na/c1-19-12-27(20(2)11-26(19)43-39-45-37(40)44-38(46-39)42-23-9-6-10-24(15-23)67(52,53)54)47-48-28-17-32(70(61,62)63)29(18-31(28)69(58,59)60)49-50-35-33(71(64,65)66)14-21-13-25(68(55,56)57)16-30(34(21)36(35)51)41-22-7-4-3-5-8-22;;;;;/h3-18,41,51H,1-2H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,42,43,44,45,46);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC(=C(N=NC=4C=C(C(N=NC=5C(O)=C6C(C=C(C=C6NC=7C=CC=CC7)S(=O)(=O)[O-])=CC5S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])S(=O)(=O)[O-])C=C3C)C"}, {"compound_id": 3444673, "pref_name": "8-METHYL-3-{[(4-METHYL-2-PYRIDINYL)AMINO]METHYLIDENE}-2HPYRIDO[1,2-]PYRIMIDINE-2,4-DIONE", "inchikey": "LIVPUPHSGJTVTP-FMIVXFBMSA-N", "inchi": "InChI=1S/C16H14N4O2/c1-10-3-5-17-13(7-10)18-9-12-15(21)19-14-8-11(2)4-6-20(14)16(12)22/h3-9H,1-2H3,(H,17,18)/b12-9+", "smiles": "CC1=CC2=NC(=O)\\C(=C/Nc3cc(C)ccn3)\\C(=O)N2C=C1"}, {"compound_id": 3220848, "pref_name": "5METHOXY-2-NITROANILINE", "inchikey": "QEHVRGACCVLLNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3", "smiles": "COc1cc(N)c(cc1)[N+](=O)[O-]"}, {"compound_id": 3431504, "pref_name": "5,6,7-TRIMETHOXYCOUMARIN", "inchikey": "FOBNRKTURPWTQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3", "smiles": "COc1cc2OC(=O)C=Cc2c(OC)c1OC"}, {"compound_id": 3434558, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-O-TOLYLETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "UFLOMOXZTIWIBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29FN4O2S/c1-16-9-7-8-12-21(16)24(25(32)28-19-10-5-4-6-11-19)31(20-14-13-17(2)22(27)15-20)26(33)23-18(3)34-30-29-23/h7-9,12-15,19,24H,4-6,10-11H2,1-3H3,(H,28,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccccc3C)C(=O)c4nnsc4C"}, {"compound_id": 3233263, "pref_name": "TETRAPROPYLAMMONIUM", "inchikey": "OSBSFAARYOCBHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1", "smiles": "CCC[N+](CCC)(CCC)CCC"}, {"compound_id": 3459118, "pref_name": "1-(5-CHLORO-2-HYDROXYPHENYL)-3-(3-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "BJLBUIYKSNQHQA-GQCTYLIASA-N", "inchi": "InChI=1S/C15H11ClO3/c16-11-5-7-15(19)13(9-11)14(18)6-4-10-2-1-3-12(17)8-10/h1-9,17,19H/b6-4+", "smiles": "Oc1cccc(\\C=C\\C(=O)c2cc(Cl)ccc2O)c1"}, {"compound_id": 3234961, "pref_name": "ISOVERTICINE", "inchikey": "IUKLSMSEHKDIIP-RZNVUHDWSA-N", "inchi": "InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1", "smiles": "C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O"}, {"compound_id": 2322069, "pref_name": "16.ALPHA.-BROMOEPIANDROSTERONE", "inchikey": "CWVMWSZEMZOUPC-JUAXIXHSSA-N", "inchi": "InChI=1S/C19H29BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]12"}, {"compound_id": 3459776, "pref_name": "NAPHTHALEN-2-YL 1-PHENYL-3-(THIOPHEN-3-YL)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "FKRUGFAFQIETPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2O2S/c27-24(28-21-11-10-17-6-4-5-7-18(17)14-21)22-15-26(20-8-2-1-3-9-20)25-23(22)19-12-13-29-16-19/h1-16H", "smiles": "O=C(Oc1ccc2ccccc2c1)c3cn(nc3c4ccsc4)c5ccccc5"}, {"compound_id": 3193948, "pref_name": "N-(4-HYDROXYPHENYL)-4-((4-HYDROXYPHENYL)AMINO)-3-NITROBENZENESULPHONAMIDE", "inchikey": "BZMNJADAIGWBPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O6S/c22-14-5-1-12(2-6-14)19-17-10-9-16(11-18(17)21(24)25)28(26,27)20-13-3-7-15(23)8-4-13/h1-11,19-20,22-23H", "smiles": "Oc1ccc(Nc2c(cc(cc2)S(=O)(=O)Nc2ccc(O)cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3457106, "pref_name": "5-(DIMETHYLAMINO)-1,3-DITHIANE-2,2-DICARBONITRILE", "inchikey": "WBGSKTRGCQQTNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3S2/c1-11(2)7-3-12-8(5-9,6-10)13-4-7/h7H,3-4H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)C#N"}, {"compound_id": 3451620, "pref_name": "4-METHYL-2-(BENZOYL-N,N-DIACETYL-HYDRAZINYL)-1,3-SELENAZOLE", "inchikey": "KEDPDNNPZFYSFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O3Se/c1-10-9-22-15(16-10)18(12(3)20)17(11(2)19)14(21)13-7-5-4-6-8-13/h4-9H,1-3H3", "smiles": "CC(=O)N(N(C(=O)C)C1=NC(=C[Se]1)C)C(=O)c2ccccc2"}, {"compound_id": 3435899, "pref_name": "RAC-3-(O-TOLYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-2-YLOXY)METHYL)-6-PHENYLPYRAN-2-ONE", "inchikey": "ZFJWVOKAQZASCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24O4S/c1-20-9-5-8-14-26(20)34-27-25(30)18-29(33-28(27)31,23-12-3-2-4-13-23)19-32-24-16-15-21-10-6-7-11-22(21)17-24/h2-17,30H,18-19H2,1H3", "smiles": "Cc1ccccc1SC2=C(O)CC(COc3ccc4ccccc4c3)(OC2=O)c5ccccc5"}, {"compound_id": 3438548, "pref_name": "(E)-1-(3-BROMO-2-HYDROXYL-4,6-DIMETHOXYPHENYL)-3-(2,4-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "QUTZJDSOAQZPHD-SOFGYWHQSA-N", "inchi": "InChI=1S/C19H19BrO6/c1-23-12-7-5-11(14(9-12)24-2)6-8-13(21)17-15(25-3)10-16(26-4)18(20)19(17)22/h5-10,22H,1-4H3/b8-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2c(O)c(Br)c(OC)cc2OC)c(OC)c1"}, {"compound_id": 3213398, "pref_name": "MOBENZOXAMINE", "inchikey": "DFNYDADZMXPPLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H35FN2O3/c1-35-28-15-11-26(12-16-28)30(25-6-3-2-4-7-25)36-23-22-33-20-18-32(19-21-33)17-5-8-29(34)24-9-13-27(31)14-10-24/h2-4,6-7,9-16,30H,5,8,17-23H2,1H3", "smiles": "COc1ccc(cc1)C(OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c4ccccc4"}, {"compound_id": 3249386, "pref_name": "N-(2-CHLOROETHYL)-4-FLUORO-A-(4-FLUOROPHENYL)BENZYLAMINE HYDROCHLORIDE", "inchikey": "ONOVBJIUJFBSCI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14ClF2N.ClH/c16-9-10-19-15(11-1-5-13(17)6-2-11)12-3-7-14(18)8-4-12;/h1-8,15,19H,9-10H2;1H", "smiles": "Cl.FC1=CC=C(C=C1)C(NCCCl)C2=CC=C(F)C=C2"}, {"compound_id": 3224985, "pref_name": "2-METHYLBUTYL 3-METHYLBUTENOATE", "inchikey": "CEVOEEDUEYZGMY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-5-9(4)7-12-10(11)6-8(2)3/h6,9H,5,7H2,1-4H3", "smiles": "O=C(OCC(C)CC)C=C(C)C"}, {"compound_id": 3220293, "pref_name": "DODECYL (R)-12-HYDROXYOLEATE", "inchikey": "RAPSKERQUJHWAM-HYTUOHKXSA-N", "inchi": "InChI=1/C30H58O3/c1-3-5-7-9-10-11-14-17-20-24-28-33-30(32)27-23-19-16-13-12-15-18-22-26-29(31)25-21-8-6-4-2/h18,22,29,31H,3-17,19-21,23-28H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCC)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3202967, "pref_name": "PICRYL SULFONE", "inchikey": "LBSKWFDEDNVDAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4N6O14S/c19-13(20)5-1-7(15(23)24)11(8(2-5)16(25)26)33(31,32)12-9(17(27)28)3-6(14(21)22)4-10(12)18(29)30/h1-4H", "smiles": "[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])S(=O)(=O)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3448061, "pref_name": "(3AR,4S,5S,8AR)-5-(3-HYDROXYPROP-1-EN-2-YL)-3,8-DIMETHYLENEDECAHYDROAZULEN-4-OL", "inchikey": "WKISBWAEMCVJQO-AJNGGQMLSA-N", "inchi": "InChI=1S/C15H22O2/c1-9-4-7-13(11(3)8-16)15(17)14-10(2)5-6-12(9)14/h12-17H,1-8H2/t12-,13-,14-,15-/m0/s1", "smiles": "OCC(=C)[C@@H]1CCC(=C)[C@@H]2CCC(=C)[C@@H]2[C@H]1O"}, {"compound_id": 3247854, "pref_name": "DIDODECYL SEBACATE", "inchikey": "HIKZOIYUQFYFBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-19-23-27-31-37-33(35)29-25-21-17-18-22-26-30-34(36)38-32-28-24-20-16-14-12-10-8-6-4-2/h3-32H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCC"}, {"compound_id": 3235744, "pref_name": "1,1'-OXYDIUNDECANE", "inchikey": "TXYKVMGAIGVXFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3", "smiles": "CCCCCCCCCCCOCCCCCCCCCCC"}, {"compound_id": 3238983, "pref_name": "1,1,1,2-TETRACHLORO-2-FLUOROETHANE", "inchikey": "SRCNPEKLEHSVCL-UHFFFAOYSA-N", "inchi": "InChI=1/C2HCl4F/c3-1(7)2(4,5)6/h1H", "smiles": "FC(Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3211170, "pref_name": "2',3',4',5',6'-PENTAFLUOROACETOPHENONE", "inchikey": "FBGHCYZBCMDEOX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H3F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h1H3", "smiles": "O=C(C=1C(F)=C(F)C(F)=C(F)C1F)C"}, {"compound_id": 3450763, "pref_name": "7-ACETYL-2-ISOPROPENYL-4,6-DIMETHOXY-2,3-DIHYDROBENZOFURAN", "inchikey": "HCOSOTDOGAIVIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O4/c1-8(2)11-6-10-12(17-4)7-13(18-5)14(9(3)16)15(10)19-11/h7,11H,1,6H2,2-5H3", "smiles": "COc1cc(OC)c(C(=O)C)c2OC(Cc12)C(=C)C"}, {"compound_id": 3432132, "pref_name": "4-METHYLBENZOIC ACID METHYL ESTER", "inchikey": "QSSJZLPUHJDYKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3", "smiles": "COC(=O)c1ccc(C)cc1"}, {"compound_id": 3252136, "pref_name": "DIMETHYL CYANOIMIDODICARBONATE", "inchikey": "UPHLRKZLABBYRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O4/c1-10-4(8)7(3-6)5(9)11-2/h1-2H3", "smiles": "COC(=O)N(C#N)C(=O)OC"}, {"compound_id": 3249727, "pref_name": "4-[2-[(2-HYDROXYPROPYL)AMINO]ETHYL]-A-METHYLPIPERAZINE-1-ETHANOL", "inchikey": "XANQSUUVEHXZHA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27N3O2/c1-11(16)9-13-3-4-14-5-7-15(8-6-14)10-12(2)17/h11-13,16-17H,3-10H2,1-2H3", "smiles": "OC(C)CNCCN1CCN(CC1)CC(O)C"}, {"compound_id": 3210174, "pref_name": "ETHYLBIS(1-PHENYLETHYL)BENZENE", "inchikey": "HHCOXQKOLLRJQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-4-20-16-11-17-23(18(2)21-12-7-5-8-13-21)24(20)19(3)22-14-9-6-10-15-22/h5-19H,4H2,1-3H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=C(C2C(C=3C=CC=CC3)C)CC)C"}, {"compound_id": 3211573, "pref_name": "FENOXANIL", "inchikey": "IUOKJNROJISWRO-UHFFFAOYNA-N", "inchi": "InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/t10-,15-/m1/s1", "smiles": "CC(C)C(C)(NC(=O)C(C)Oc1c(Cl)cc(Cl)cc1)C#N"}, {"compound_id": 3212634, "pref_name": "2,4(1H,3H)-PYRIMIDINEDITHIONE, 6-METHYL-", "inchikey": "CQOAJLIZQSKDFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2S2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)", "smiles": "Cc1cc(=S)[nH]c(=S)[nH]1"}, {"compound_id": 3437347, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])-3-[N-{(3-CHLORO-2-OXO-4-(2-HYDROXY-3-NITRO PHENYL(AZETIDINE-1-YL)AMINO}CARBONYL]QUINOLINE", "inchikey": "XVBMMVLXKBRYBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Cl2N5O6/c1-9-7-15(24)27-13-6-5-10-18(16(9)13)26-8-12(20(10)31)22(33)28-29-19(17(25)23(29)34)11-3-2-4-14(21(11)32)30(35)36/h2-8,17,19,32H,1H3,(H,26,31)(H,28,33)", "smiles": "Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5cccc(c5O)[N+](=O)[O-]"}, {"compound_id": 3227880, "pref_name": "BIS(TERT-BUTYL) METHYLENEBIS(CYCLOHEXANE-4,1-DIYL)BIS(PEROXYCARBAMATE)", "inchikey": "RMJANOJJCNOSAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H42N2O6/c1-22(2,3)30-28-20(26)24-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)25-21(27)29-31-23(4,5)6/h16-19H,7-15H2,1-6H3,(H,24,26)(H,25,27)/t16-,17-,18-,19-", "smiles": "CC(C)(C)OOC(=O)NC1CCC(CC2CCC(CC2)NC(=O)OOC(C)(C)C)CC1"}, {"compound_id": 3460050, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N-(2-(DIETHYLAMINO)-2-OXOETHYL)-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "BSJSJGWDVZKDCR-QQEIBLFOSA-N", "inchi": "InChI=1S/C26H43N3O3/c1-6-29(7-2)23(31)16-27-24(32)20-10-9-18-17-8-11-21-26(4,15-13-22(30)28(21)5)19(17)12-14-25(18,20)3/h17-21H,6-16H2,1-5H3,(H,27,32)/t17-,18-,19-,20+,21+,25-,26+/m0/s1", "smiles": "CCN(CC)C(=O)CNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3202943, "pref_name": "1-(1,3-BENZODIOXOL-5-YL)ACETONE", "inchikey": "XIYKRJLTYKUWAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3", "smiles": "CC(=O)CC1=CC2=C(C=C1)OCO2"}, {"compound_id": 2324283, "pref_name": "LEMUTEPORFIN", "inchikey": "LHXFPSQJODNWEW-DVNHMXKTSA-N", "inchi": "InChI=1S/C45H50N4O9/c1-9-18-57-40(51)15-12-28-25(4)32-20-35-27(10-2)24(3)33(46-35)21-38-31-14-11-30(43(53)55-7)42(44(54)56-8)45(31,6)39(49-38)23-34-26(5)29(13-16-41(52)58-19-17-50)37(48-34)22-36(28)47-32/h10-11,14,20-23,42,47,49-50H,2,9,12-13,15-19H2,1,3-8H3/b35-20-,37-22-,38-21-,39-23-", "smiles": "C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OCCC)C(CCC(=O)OCCO)=C4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC"}, {"compound_id": 3451519, "pref_name": "1-(4-NITROPHENYL)-4-(4-(TRIFLUOROMETHYL)PHENYL)-1H-PYRAZOLE", "inchikey": "CLDQYHFVCCQQSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10F3N3O2/c17-16(18,19)13-3-1-11(2-4-13)12-9-20-21(10-12)14-5-7-15(8-6-14)22(23)24/h1-10H", "smiles": "[O-][N+](=O)c1ccc(cc1)n2cc(cn2)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3193321, "pref_name": "BENZENAMINE, 4-[(3-NITROPHENYL)AZO]-", "inchikey": "MDMDJAOEKAAIGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4O2/c13-9-4-6-10(7-5-9)14-15-11-2-1-3-12(8-11)16(17)18/h1-8H,13H2/b15-14-", "smiles": "Nc1ccc(cc1)N=Nc1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 2323664, "pref_name": "BEVENOPRAN", "inchikey": "ZGCYVRNZWGUXNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)", "smiles": "COc1cc(CNCCC2CCOCC2)ccc1Oc1cnc(C(N)=O)cn1"}, {"compound_id": 3447804, "pref_name": "N-(3-OXODECANOYL)-2-PYRROLIDINONE", "inchikey": "HZSKOCKRDDVQTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23NO3/c1-2-3-4-5-6-8-12(16)11-14(18)15-10-7-9-13(15)17/h2-11H2,1H3", "smiles": "CCCCCCCC(=O)CC(=O)N1CCCC1=O"}, {"compound_id": 3440094, "pref_name": "5-BENZOYL-6-METHYL-4-(3-PHENOXYPHENYL)-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "UQCSSRHENUFWRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2O3/c1-16-21(23(27)17-9-4-2-5-10-17)22(26-24(28)25-16)18-11-8-14-20(15-18)29-19-12-6-3-7-13-19/h2-15,22H,1H3,(H2,25,26,28)", "smiles": "CC1=C(C(NC(=O)N1)c2cccc(Oc3ccccc3)c2)C(=O)c4ccccc4"}, {"compound_id": 3239837, "pref_name": "N,N'-(1,2-DIHYDROXY-1,2-ETHANEDIYL)BIS(ACRYLAMIDE)", "inchikey": "ZMLXKXHICXTSDM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12N2O4/c1-3-5(11)9-7(13)8(14)10-6(12)4-2/h3-4,7-8,13-14H,1-2H2,(H,9,11)(H,10,12)", "smiles": "O=C(C=C)NC(O)C(O)NC(=O)C=C"}, {"compound_id": 3441990, "pref_name": "(3R,3AR,E)-3-(FURAN-3-YL)-3A,7-DIMETHYL-6-(2-(2-NITROPHENYL)HYDRAZONO)-3A,4,5,6-TETRAHYDROISOBENZOFURAN-1(3H)-ONE", "inchikey": "SXJPBCIHAUCIKY-PGSUTNFGSA-N", "inchi": "InChI=1S/C20H19N3O5/c1-12-14(21-22-15-5-3-4-6-16(15)23(25)26)7-9-20(2)17(12)19(24)28-18(20)13-8-10-27-11-13/h3-6,8,10-11,18,22H,7,9H2,1-2H3/b21-14+/t18-,20+/m0/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC/C/1=N\\Nc4ccccc4[N+](=O)[O-]"}, {"compound_id": 3254522, "pref_name": "PROBENAZOLE", "inchikey": "WHHIPMZEDGBUCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2", "smiles": "C=CCOC1=NS(=O)(=O)c2ccccc12"}, {"compound_id": 3442168, "pref_name": "3-(4-NITROBENZENESELENONYL)-[1,2,4]TRIAZOLE-1-CARBOXYLICACID DIETHYLAMIDE", "inchikey": "CBSBXKAUHJFPFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N5O5Se/c1-3-16(4-2)13(19)17-9-14-12(15-17)24(22,23)11-7-5-10(6-8-11)18(20)21/h5-9H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)[Se](=O)(=O)c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3255106, "pref_name": "2-CHLORO-6-METHOXYPYRIDINE", "inchikey": "VAVGOGHLNAJECD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO/c1-9-6-4-2-3-5(7)8-6/h2-4H,1H3", "smiles": "COc1nc(Cl)ccc1"}, {"compound_id": 3195698, "pref_name": "7-AMINO-1-METHYL-5-PHENYL-1,3-DIHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE", "inchikey": "OALPQSAJOMDTDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10,17H2,1H3", "smiles": "CN1C(=O)CN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3"}, {"compound_id": 3249518, "pref_name": "2-PHENYLETHYL 2-ETHYLHEXANOATE", "inchikey": "DLUUSIFAGWCEES-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O2/c1-3-5-11-15(4-2)16(17)18-13-12-14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3", "smiles": "O=C(OCCC=1C=CC=CC1)C(CC)CCCC"}, {"compound_id": 3204541, "pref_name": "5-OXOOCTANOIC ACID", "inchikey": "OHGVWVVPDOAZSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-2-4-7(9)5-3-6-8(10)11/h2-6H2,1H3,(H,10,11)", "smiles": "CCCC(=O)CCCC(O)=O"}, {"compound_id": 3226698, "pref_name": "OCTAPHENYLCYCLOTETRASILOXANE", "inchikey": "VSIKJPJINIDELZ-UHFFFAOYSA-N", "inchi": "InChI=1/C48H40O4Si4/c1-9-25-41(26-10-1)53(42-27-11-2-12-28-42)49-54(43-29-13-3-14-30-43,44-31-15-4-16-32-44)51-56(47-37-21-7-22-38-47,48-39-23-8-24-40-48)52-55(50-53,45-33-17-5-18-34-45)46-35-19-6-20-36-46/h1-40H", "smiles": "O1[Si](O[Si](O[Si](O[Si]1(C=2C=CC=CC2)C=3C=CC=CC3)(C=4C=CC=CC4)C=5C=CC=CC5)(C=6C=CC=CC6)C=7C=CC=CC7)(C=8C=CC=CC8)C=9C=CC=CC9"}, {"compound_id": 3435303, "pref_name": "3-(2,4-DICHLORO-6-NITROPHENYL)THIOPHENE", "inchikey": "GRNKISYJYYQSFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5Cl2NO2S/c11-7-3-8(12)10(6-1-2-16-5-6)9(4-7)13(14)15/h1-5H", "smiles": "[O-][N+](=O)c1cc(Cl)cc(Cl)c1c2ccsc2"}, {"compound_id": 3230289, "pref_name": "2,4(1H,3H)-PTERIDINEDIONE, 1,3-DIMETHYL-", "inchikey": "LMXZVISHHDYBFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3", "smiles": "O=C2c1nccnc1N(C(=O)N2C)C"}, {"compound_id": 3240017, "pref_name": "MEPIQUAT", "inchikey": "NNCAWEWCFVZOGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3/q+1", "smiles": "C[N+]1(C)CCCCC1"}, {"compound_id": 3207487, "pref_name": "[1,1'-BIPHENYL]-2,2'-DIOL, 3,3',5,5'-TETRAKIS(1,1-DIMETHYLETHYL)-", "inchikey": "GDGDLBOVIAWEAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H42O2/c1-25(2,3)17-13-19(23(29)21(15-17)27(7,8)9)20-14-18(26(4,5)6)16-22(24(20)30)28(10,11)12/h13-16,29-30H,1-12H3", "smiles": "CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)-c1cc(cc(c1O)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3435563, "pref_name": "2-(4-METHOXYPHENYL)-5-(5-(2-NITROPHENYL)FURAN-2-YL)-1,3,4-OXADIAZOLE", "inchikey": "DOHGIZCBVZJOAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13N3O5/c1-25-13-8-6-12(7-9-13)18-20-21-19(27-18)17-11-10-16(26-17)14-4-2-3-5-15(14)22(23)24/h2-11H,1H3", "smiles": "COc1ccc(cc1)c2oc(nn2)c3oc(cc3)c4ccccc4[N+](=O)[O-]"}, {"compound_id": 3232596, "pref_name": "1,3-BENZENEDICARBOXYLIC ACID, 4-HYDROXY-, DIMETHYL ESTER", "inchikey": "ALBUJVBOIXVVLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3", "smiles": "COC(=O)c1cc(C(=O)OC)c(O)cc1"}, {"compound_id": 3250844, "pref_name": "ANDROSTENEDIONE", "inchikey": "AEMFNILZOJDQLW-LHHMMCJZSA-N", "inchi": "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15+,16-,18+,19+/m1/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21"}, {"compound_id": 3243010, "pref_name": "N-LEUCYLDOXORUBICIN", "inchikey": "HROXIDVVXKDCBD-ZUWKMVCBSA-N", "inchi": "InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14-,17-,18-,20-,22-,27+,33-/m0/s1", "smiles": "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO"}, {"compound_id": 3226165, "pref_name": "1-(1-ETHOXYETHOXY)PENT-2-YNE", "inchikey": "BDQDVYYARGPWKU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-4-6-7-8-11-9(3)10-5-2/h9H,4-5,8H2,1-3H3", "smiles": "C(#CCC)COC(OCC)C"}, {"compound_id": 3196118, "pref_name": "DISODIUM 8-[(4-METHYLPHENYL)AMINO]-5-[[4-[(6-SULPHONATO-1-NAPHTHYL)AZO]-1-NAPHTHYL]AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "MCUGYVNNLMUUGR-UHFFFAOYSA-L", "inchi": "InChI=1/C37H27N5O6S2.2Na/c1-23-12-14-25(15-13-23)38-35-21-20-34(30-9-5-11-36(37(30)35)50(46,47)48)42-41-33-19-18-32(28-7-2-3-8-29(28)33)40-39-31-10-4-6-24-22-26(49(43,44)45)16-17-27(24)31;;/h2-22,38H,1H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(N=NC=4C=CC(NC5=CC=C(C=C5)C)=C6C4C=CC=C6S(=O)(=O)[O-])C=7C=CC=CC37)=CC=CC2C1"}, {"compound_id": 3211548, "pref_name": "1,2,3,4,6,9-HEXACHLORODIBENZO-P-DIOXIN", "inchikey": "UDYXCMRDCOVQLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O2/c13-3-1-2-4(14)10-9(3)19-11-7(17)5(15)6(16)8(18)12(11)20-10/h1-2H", "smiles": "ClC1=CC=C(Cl)C2=C1OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1O2"}, {"compound_id": 3255485, "pref_name": "BENZENE-1,3,5-TRISULPHONYL TRICHLORIDE", "inchikey": "HDPRVQJRZUJZPT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3Cl3O6S3/c7-16(10,11)4-1-5(17(8,12)13)3-6(2-4)18(9,14)15/h1-3H", "smiles": "O=S(=O)(Cl)C=1C=C(C=C(C1)S(=O)(=O)Cl)S(=O)(=O)Cl"}, {"compound_id": 3259247, "pref_name": "DIPROPYL 2,5-PYRIDINEDICARBOXYLATE", "inchikey": "IITCWRFYJWUUPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3", "smiles": "CCCOC(=O)c1ccc(nc1)C(=O)OCCC"}, {"compound_id": 3454277, "pref_name": "FLUOPYRAM", "inchikey": "KVDJTXBXMWJJEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)", "smiles": "FC(F)(F)c1cnc(CCNC(=O)c2ccccc2C(F)(F)F)c(Cl)c1"}, {"compound_id": 3197612, "pref_name": "TRIBUTYLAMINE", "inchikey": "IMFACGCPASFAPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3", "smiles": "N(CCCC)(CCCC)CCCC"}, {"compound_id": 3214878, "pref_name": "1,2,4-TRIMETHYLCYCLOHEXANE", "inchikey": "VCJPCEVERINRSG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3", "smiles": "CC1CCC(C)C(C)C1"}, {"compound_id": 3241488, "pref_name": "1,2,3,6-TETRAHYDRO-1-(2-HYDROXYETHYL)-2,6-DIOXOPYRIMIDINE-4-CARBOXYLIC ACID", "inchikey": "JUYJMQNDFCMXIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O5/c10-2-1-9-5(11)3-4(6(12)13)8-7(9)14/h3,10H,1-2H2,(H,8,14)(H,12,13)", "smiles": "OCCn1c(=O)[nH]c(cc1=O)C(=O)O"}, {"compound_id": 2125763, "pref_name": "AMBROXOL", "inchikey": "JBDGDEWWOUBZPM-XYPYZODXSA-N", "inchi": "InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11-", "smiles": "Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1"}, {"compound_id": 3459375, "pref_name": "4-[6'-(6''-CHLOROCOUMARIN-3''-YL)-IMIDAZO[2,1-B][1,3,4]THIADIAZOL-2'-YL]-3-P-CHLOROPHENYL SYDNONE", "inchikey": "JUOQDAXLSJJDPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H9Cl2N5O4S/c22-11-1-4-13(5-2-11)28-17(20(30)32-26-28)18-25-27-9-15(24-21(27)33-18)14-8-10-7-12(23)3-6-16(10)31-19(14)29/h1-9H", "smiles": "[O-]c1[o+]nn(c2ccc(Cl)cc2)c1c3nn4cc(nc4s3)C5=Cc6cc(Cl)ccc6OC5=O"}, {"compound_id": 3459211, "pref_name": "17-(PYRIDIN-4-YLMETHYL)-17-AZAPENTACYCLO[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]NONADECA-2,4,6,9(14),10,12-HEXAENE-16,18-DIONE", "inchikey": "LDNPUMDNFWHJDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N2O2/c27-23-21-19-15-5-1-2-6-16(15)20(18-8-4-3-7-17(18)19)22(21)24(28)26(23)13-14-9-11-25-12-10-14/h1-12,19-22H,13H2", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1Cc6ccncc6"}, {"compound_id": 2128469, "pref_name": "TINOSTAMUSTINE", "inchikey": "GISXTRIGVCKQBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26)", "smiles": "Cn1c(CCCCCCC(=O)NO)nc2cc(N(CCCl)CCCl)ccc21"}, {"compound_id": 3444562, "pref_name": "5-ACETYL-6-METHYL-3-PHENYLSULFONYLPYRIDIN-2(1H)-ONE", "inchikey": "KOAGRBGDRQGPIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO4S/c1-9-12(10(2)16)8-13(14(17)15-9)20(18,19)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,15,17)", "smiles": "CC(=O)C1=C(C)NC(=O)C(=C1)S(=O)(=O)c2ccccc2"}, {"compound_id": 3216532, "pref_name": "METHYL 4-CHLOROINDOLYL-3-ACETATE", "inchikey": "SYPGJEURLIGNPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClNO2/c1-15-10(14)5-7-6-13-9-4-2-3-8(12)11(7)9/h2-4,6,13H,5H2,1H3", "smiles": "COC(=O)Cc1c[nH]c2cccc(Cl)c12"}, {"compound_id": 3443079, "pref_name": "4-CHLORO-N-((1,1,3-TRIOXO-2,3-DIHYDROBENZO[D]ISOTHIAZOL-2YL)CARBONYL)BENZENESULFONAMIDE", "inchikey": "PWXDIRMYAZDBTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClN2O6S2/c15-9-5-7-10(8-6-9)24(20,21)16-14(19)17-13(18)11-3-1-2-4-12(11)25(17,22)23/h1-8H,(H,16,19)", "smiles": "Clc1ccc(cc1)S(=O)(=O)NC(=O)N2C(=O)c3ccccc3S2(=O)=O"}, {"compound_id": 3218087, "pref_name": "5-NITRO-2-THENOIC ACID", "inchikey": "UNEPVPOHGXLUIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3NO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)", "smiles": "OC(=O)c1ccc(s1)[N+](=O)[O-]"}, {"compound_id": 3430012, "pref_name": "1-(3-(DIMETHYLAMINO)-2,6-DIFLUOROPHENETHYL)-3-(5-BROMOPYRIDIN-2-YL)THIOUREA ", "inchikey": "SJGIKNOOIMIQBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17BrF2N4S/c1-23(2)13-5-4-12(18)11(15(13)19)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,7-8H2,1-2H3,(H2,20,21,22,24)", "smiles": "CN(C)c1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F"}, {"compound_id": 3237633, "pref_name": "(E)-3-FORMYLBUT-2-ENYL ACETATE", "inchikey": "LPDDKAJRWGPGSI-ZZXKWVIFSA-N", "inchi": "InChI=1S/C7H10O3/c1-6(5-8)3-4-10-7(2)9/h3,5H,4H2,1-2H3/b6-3+", "smiles": "CC(=O)OCC=C(/C)C=O"}, {"compound_id": 3448012, "pref_name": "2,2-DICHLORO-1-ETHYL-3-METHYL-N-(4-METHYLPHENETHYL)CYCLOPROPANECARBOXAMIDE", "inchikey": "KNBMRXFJTDSGMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21Cl2NO/c1-4-15(12(3)16(15,17)18)14(20)19-10-9-13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,19,20)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2ccc(C)cc2"}, {"compound_id": 3443689, "pref_name": "3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-1-((4-(4-FLUOROBENZOYL)PIPERAZIN-1-YL)METHYL)INDOLIN-2-ONE", "inchikey": "KKIOSURQDPKILF-RGINJTCGSA-N", "inchi": "InChI=1S/C34H33ClFN7O5/c1-46-27-15-20(16-28(47-2)30(27)48-3)14-22-18-38-34(40-31(22)37)39-29-25-17-23(35)6-9-26(25)43(33(29)45)19-41-10-12-42(13-11-41)32(44)21-4-7-24(36)8-5-21/h4-9,15-18H,10-14,19H2,1-3H3,(H2,37,38,40)/b39-29-", "smiles": "COc1cc(Cc2cnc(\\N=C\\3/C(=O)N(CN4CCN(CC4)C(=O)c5ccc(F)cc5)c6ccc(Cl)cc36)nc2N)cc(OC)c1OC"}, {"compound_id": 3259008, "pref_name": "1,9-DIMETHYLPHENANTHRENE", "inchikey": "UGZLIZPBSLIKKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14/c1-11-6-5-9-15-14-8-4-3-7-13(14)12(2)10-16(11)15/h3-10H,1-2H3", "smiles": "Cc1cccc2c1cc(C)c1ccccc21"}, {"compound_id": 3203438, "pref_name": "ATAQUIMAST", "inchikey": "ZQAGGAUAOFYNIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O/c1-3-14-9-7-5-4-6-8(9)13-10(12-2)11(14)15/h4-7H,3H2,1-2H3,(H,12,13)", "smiles": "CCN1C(=O)C(=Nc2ccccc12)NC"}, {"compound_id": 3244384, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-(3-METHOXYPHENYL)-4-OXOCHROMEN-3-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "PPNVNENSEFLUSY-XTLXVGOWSA-N", "inchi": "InChI=1S/C22H20O10/c1-29-11-6-4-5-10(9-11)18-19(14(23)12-7-2-3-8-13(12)30-18)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1", "smiles": "COc1cccc(c1)c1c(c(=O)c2ccccc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3252442, "pref_name": "HEXADECYL (9Z,12Z)-OCTADECA-9,12-DIENOATE", "inchikey": "MJCPRFASSBVGQD-OHNCOSGTSA-N", "inchi": "InChI=1/C34H64O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18,20-33H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3437411, "pref_name": "2-(4-CHLOROPHENYLIMINO)-5-(4-CHLOROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "HIQRVAVFPXJGND-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H10Cl2N2OS/c17-11-3-1-10(2-4-11)9-14-15(21)20-16(22-14)19-13-7-5-12(18)6-8-13/h1-9H,(H,19,20,21)/b14-9-", "smiles": "Clc1ccc(\\C=C\\2/S\\C(=N\\c3ccc(Cl)cc3)\\NC2=O)cc1"}, {"compound_id": 3442248, "pref_name": "6-METHYL-N-(4-(TRIFLUOROMETHOXY)PHENYL)-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "VVMFCGQISNMNMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13F6N3O/c1-11-9-16(12-3-2-4-13(10-12)18(20,21)22)17(28-27-11)26-14-5-7-15(8-6-14)29-19(23,24)25/h2-10H,1H3,(H,26,28)", "smiles": "Cc1cc(c(Nc2ccc(OC(F)(F)F)cc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 2128687, "pref_name": "VOLINANSERIN", "inchikey": "HXTGXYRHXAGCFP-OAQYLSRUSA-N", "inchi": "InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1", "smiles": "COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC"}, {"compound_id": 3231415, "pref_name": "(\u00b1)-OCT-1-YN-3-OL", "inchikey": "VUGRNZHKYVHZSN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3", "smiles": "CCCCCC(O)C#C"}, {"compound_id": 3215779, "pref_name": "AR,AR'-DIMETHYL 4,4'-CARBONYLDIPHTHALATE", "inchikey": "ZCDIDXLJWKRUGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14O9/c1-27-18(25)11-5-3-9(7-13(11)16(21)22)15(20)10-4-6-12(19(26)28-2)14(8-10)17(23)24/h3-8H,1-2H3,(H,21,22)(H,23,24)", "smiles": "COC(=O)c1ccc(cc1C(=O)O)C(=O)c1cc(C(=O)O)c(cc1)C(=O)OC"}, {"compound_id": 2125220, "pref_name": "SELEGILINE HYDROCHLORIDE", "inchikey": "IYETZZCWLLUHIJ-UTONKHPSSA-N", "inchi": "InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1", "smiles": "C#CCN(C)[C@H](C)Cc1ccccc1.Cl"}, {"compound_id": 3444455, "pref_name": "6-(P-TOLYLAMINO)QUINAZOLINE-5,8-DIONE", "inchikey": "LKOVPXHIPLKZQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3O2/c1-9-2-4-10(5-3-9)18-12-6-13(19)14-11(15(12)20)7-16-8-17-14/h2-8,18H,1H3", "smiles": "Cc1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1"}, {"compound_id": 3452037, "pref_name": "4,6-DIACETYL-1,3-DI(4-CHLOROPHENYLCARBONYLOXY)BENZENE", "inchikey": "NZIMZPDVAOLQFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16Cl2O6/c1-13(27)19-11-20(14(2)28)22(32-24(30)16-5-9-18(26)10-6-16)12-21(19)31-23(29)15-3-7-17(25)8-4-15/h3-12H,1-2H3", "smiles": "CC(=O)c1cc(C(=O)C)c(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c3ccc(Cl)cc3"}, {"compound_id": 3243906, "pref_name": "ARNOLOL", "inchikey": "LAWLHMWODZUZJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23NO3/c1-14(2,15)13(16)10-18-12-6-4-11(5-7-12)8-9-17-3/h4-7,13,16H,8-10,15H2,1-3H3", "smiles": "COCCc1ccc(OCC(O)C(C)(C)N)cc1"}, {"compound_id": 3432036, "pref_name": "N-(4-CHLOROPHENYL)-2-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)ACETAMIDE ", "inchikey": "NFSHFXMRXMWBJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN4O2S/c16-11-3-5-12(6-4-11)18-13(21)9-23-15-20-19-14(22-15)10-2-1-7-17-8-10/h1-8H,9H2,(H,18,21)", "smiles": "Clc1ccc(NC(=O)CSc2oc(nn2)c3cccnc3)cc1"}, {"compound_id": 3209214, "pref_name": "(3Z)-5-{3-BENZENESULFONAMIDO-6-HYDROXYBICYCLO[2.2.1]HEPTAN-2-YL}PENT-3-ENOIC ACID", "inchikey": "JJKBBLIIFRKQPZ-PLNGDYQASA-N", "inchi": "InChI=1S/C18H23NO5S/c20-16-11-12-10-15(16)14(8-4-5-9-17(21)22)18(12)19-25(23,24)13-6-2-1-3-7-13/h1-7,12,14-16,18-20H,8-11H2,(H,21,22)/b5-4-", "smiles": "c1ccc(cc1)S(=O)(=O)NC1C2CC(C1C/C=CCC(=O)O)C(C2)O"}, {"compound_id": 3199681, "pref_name": "BULGARSENINE", "inchikey": "KUYRTCOXLIWTED-GFNGHZCASA-N", "smiles": "C[C@@H]1C/C(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)O)/C"}, {"compound_id": 3460469, "pref_name": "9-(CYCLOBUTYLMETHYL)-N-(1H-TETRAZOL-5-YL)-9HPURIN-6-AMINE", "inchikey": "RRTATTNZYATJFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N9/c1-2-7(3-1)4-20-6-14-8-9(12-5-13-10(8)20)15-11-16-18-19-17-11/h5-7H,1-4H2,(H2,12,13,15,16,17,18,19)", "smiles": "C(C1CCC1)n2cnc3c(Nc4nnn[nH]4)ncnc23"}, {"compound_id": 3213390, "pref_name": "3-[(2-AMINO-4-CHLOROPHENYL)AMINO]PROPAN-1-OL", "inchikey": "CVMASFUKIRVFIM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13ClN2O/c10-7-2-3-9(8(11)6-7)12-4-1-5-13/h2-3,6,12-13H,1,4-5,11H2", "smiles": "ClC1=CC=C(NCCCO)C(N)=C1"}, {"compound_id": 3433986, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-N'-(BUTYLDISULFANYL)BENZOHYDRAZIDE", "inchikey": "UUMAFNOKVRASHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2S2/c1-5-6-17-27-28-24(21(26)19-15-11-8-12-16-19)23(22(2,3)4)20(25)18-13-9-7-10-14-18/h7-16H,5-6,17H2,1-4H3", "smiles": "CCCCSSN(N(C(=O)c1ccccc1)C(C)(C)C)C(=O)c2ccccc2"}, {"compound_id": 3252927, "pref_name": "L-DIHYDROOROTIC ACID", "inchikey": "UFIVEPVSAGBUSI-REOHCLBHSA-N", "inchi": "InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1", "smiles": "C1C(NC(=O)NC1=O)C(=O)O"}, {"compound_id": 3255478, "pref_name": "7-ETHYL-2-METHYLUNDEC-2-EN-4-ONE", "inchikey": "YJJRWDWACWCKIH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O/c1-5-7-8-13(6-2)9-10-14(15)11-12(3)4/h11,13H,5-10H2,1-4H3", "smiles": "O=C(C=C(C)C)CCC(CC)CCCC"}, {"compound_id": 3209917, "pref_name": "1,3-BIS(DICHLOROMETHYL)-1,1,3,3-TETRAMETHYLDISILOXANE", "inchikey": "YMDCHYWOAHMASL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14Cl4OSi2/c1-12(2,5(7)8)11-13(3,4)6(9)10/h5-6H,1-4H3", "smiles": "ClC(Cl)[Si](O[Si](C)(C)C(Cl)Cl)(C)C"}, {"compound_id": 3198377, "pref_name": "5,6-DIMETHOXY-M-CRESOL", "inchikey": "XBGHSBRNXBJICG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-6-4-7(10)9(12-3)8(5-6)11-2/h4-5,10H,1-3H3", "smiles": "COc1cc(C)cc(O)c1OC"}, {"compound_id": 3213704, "pref_name": "(1ALPHA,2BETA,5ALPHA)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL PALMITATE", "inchikey": "VGLJQMIPINKCBI-GVAUOCQISA-N", "inchi": "InChI=1S/C26H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(27)28-25-21-23(4)19-20-24(25)22(2)3/h22-25H,5-21H2,1-4H3/t23-,24+,25-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C"}, {"compound_id": 3429603, "pref_name": "5-(4-CHLOROPHENYL)-2-(4-METHOXYPHENYL)-3-METHYLPYRIMIDO[4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "VDIRAKJSZVXYEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18ClN3O2/c1-15-27-24-22(25(30)29(15)18-11-13-19(31-2)14-12-18)20-5-3-4-6-21(20)28-23(24)16-7-9-17(26)10-8-16/h3-14H,1-2H3", "smiles": "COc1ccc(cc1)N2C(=Nc3c(nc4ccccc4c3C2=O)c5ccc(Cl)cc5)C"}, {"compound_id": 3441833, "pref_name": "2-CHLORO-1-(3-(4-CHLOROOXAZOL-5-YL)-1H-INDOL-1-YL)ETHANONE", "inchikey": "YZJQRGDINWLJNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2N2O2/c14-5-11(18)17-6-9(12-13(15)16-7-19-12)8-3-1-2-4-10(8)17/h1-4,6-7H,5H2", "smiles": "ClCC(=O)n1cc(c2ocnc2Cl)c3ccccc13"}, {"compound_id": 3454360, "pref_name": "N-BUTYL-N-(PYRIDIN-3-YLMETHYL)BUTAN-1-AMINE", "inchikey": "ZQTJXFGUXQBJSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N2/c1-3-5-10-16(11-6-4-2)13-14-8-7-9-15-12-14/h7-9,12H,3-6,10-11,13H2,1-2H3", "smiles": "CCCCN(CCCC)Cc1cccnc1"}, {"compound_id": 3238716, "pref_name": "ETHYL 2-AMINO-A-(HYDROXYIMINO)THIAZOL-4-ACETATE", "inchikey": "BTEPYCPXBCCSDL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9N3O3S/c1-2-13-6(11)5(10-12)4-3-14-7(8)9-4/h3,12H,2H2,1H3,(H2,8,9)", "smiles": "ON=C(c1csc(N)n1)C(=O)OCC"}, {"compound_id": 3226012, "pref_name": "2-HYDROXY-1,2-BIS(3-PHENOXYPHENYL)ETHAN-1-ONE", "inchikey": "DDDGBXZGYPJRKI-UHFFFAOYSA-N", "inchi": "InChI=1/C26H20O4/c27-25(19-9-7-15-23(17-19)29-21-11-3-1-4-12-21)26(28)20-10-8-16-24(18-20)30-22-13-5-2-6-14-22/h1-18,25,27H", "smiles": "O=C(C=1C=CC=C(OC=2C=CC=CC2)C1)C(O)C=3C=CC=C(OC=4C=CC=CC4)C3"}, {"compound_id": 3432061, "pref_name": "SID17509680 ", "inchikey": "IPXFIAVYHUNYTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNO3/c13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)14(15)16/h1-8H", "smiles": "[O-][N+](=O)c1ccccc1Oc2ccccc2Cl"}, {"compound_id": 3428504, "pref_name": "(5-AMINO-1H-INDOL-2-YL)-(4-METHYLPIPERAZIN-1-YL)METHANONE ", "inchikey": "ZSDMEHVZVQRYNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7,15H2,1H3", "smiles": "CN1CCN(CC1)C(=O)c2cc3cc(N)ccc3[nH]2"}, {"compound_id": 3231865, "pref_name": "1-[[1-(ISOPROPYL)CYCLOHEXYL]CARBONYL]PYRROLIDINE", "inchikey": "VYGLAJBJMFWDCM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H25NO/c1-12(2)14(8-4-3-5-9-14)13(16)15-10-6-7-11-15/h12H,3-11H2,1-2H3", "smiles": "O=C(N1CCCC1)C2(CCCCC2)C(C)C"}, {"compound_id": 3235717, "pref_name": "CLIDANAC", "inchikey": "OIRAEJWYWSAQNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7H2,(H,18,19)", "smiles": "OC(=O)C1CCc2cc(C3CCCCC3)c(Cl)cc12"}, {"compound_id": 3259086, "pref_name": "1-(3'-CARBOXYPROPYL)-3,7-DIMETHYLXANTHINE", "inchikey": "WKASGTGXOGALBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)", "smiles": "Cn1cnc2n(C)c(=O)n(CCCC(O)=O)c(=O)c12"}, {"compound_id": 3252273, "pref_name": "TEROXALENE", "inchikey": "LRQIJOWDNRNLDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H41ClN2O/c1-5-28(3,4)24-11-14-26(15-12-24)32-21-9-7-6-8-16-30-17-19-31(20-18-30)25-13-10-23(2)27(29)22-25/h10-15,22H,5-9,16-21H2,1-4H3", "smiles": "CCC(C)(C)c1ccc(OCCCCCCN2CCN(CC2)c3ccc(C)c(Cl)c3)cc1"}, {"compound_id": 3436343, "pref_name": "2-BENZYL-6-(BENZYLAMINO)-5-NITRO-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "PPFOFTVYNPGKFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19N3O4/c30-25-20-13-7-12-19-23(20)21(26(31)28(25)16-18-10-5-2-6-11-18)14-22(29(32)33)24(19)27-15-17-8-3-1-4-9-17/h1-14,27H,15-16H2", "smiles": "[O-][N+](=O)c1cc2C(=O)N(Cc3ccccc3)C(=O)c4cccc(c1NCc5ccccc5)c24"}, {"compound_id": 3259623, "pref_name": "(2S,3S,4S,5R)-6-[2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-6-METHOXY-4-OXOCHROMEN-7-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "UWBKEKWTUMGDCN-ICNUUSJMSA-N", "inchi": "InChI=1S/C22H20O13/c1-32-19-13(34-22-18(29)16(27)17(28)20(35-22)21(30)31)6-12-14(15(19)26)10(25)5-11(33-12)7-2-3-8(23)9(24)4-7/h2-6,16-18,20,22-24,26-29H,1H3,(H,30,31)/t16-,17-,18+,20-,22?/m0/s1", "smiles": "COc1c(cc2c(c(=O)cc(c3ccc(c(c3)O)O)o2)c1O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3428402, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-3-(2-METHYL-THIAZOL-4-YLMETHYL)-2,5-DIOXO-IMIDAZOLIDIN-(4E)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID ", "inchikey": "OAJFTPHVUSXSHM-ZVHZXABRSA-N", "inchi": "InChI=1S/C28H33N5O4S/c1-4-6-8-25-29-15-23(32(25)16-20-9-11-21(12-10-20)27(35)36)14-24-26(34)31(13-7-5-2)28(37)33(24)17-22-18-38-19(3)30-22/h9-12,14-15,18H,4-8,13,16-17H2,1-3H3,(H,35,36)/b24-14+", "smiles": "CCCCN1C(=O)N(Cc2csc(C)n2)\\C(=C\\c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)O)\\C1=O"}, {"compound_id": 3217290, "pref_name": "HEXAMETHYLENEIMINE", "inchikey": "ZSIQJIWKELUFRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2", "smiles": "C1CCCNCC1"}, {"compound_id": 3220809, "pref_name": "2-(2-METHOXYPHENOXY)PYRIDINE", "inchikey": "YSBYEQVJUQJNFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-14-10-6-2-3-7-11(10)15-12-8-4-5-9-13-12/h2-9H,1H3", "smiles": "COc1c(Oc2ncccc2)cccc1"}, {"compound_id": 3205511, "pref_name": "3-(1H-IMIDAZOL-4-YLMETHYL)-OCTAHYDROPYRROLO[1,2-A]PIPERAZINE-1,4-DIONE", "inchikey": "NAKUGCPAQTUSBE-IUCAKERBSA-N", "inchi": "InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1", "smiles": "O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]12"}, {"compound_id": 3262370, "pref_name": "3,3,6,6-TETRAMETHYL-1,4-DIOXANE-2,5-DIONE", "inchikey": "GZYXPXGNODDCBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O4/c1-7(2)5(9)12-8(3,4)6(10)11-7/h1-4H3", "smiles": "CC1(C)OC(=O)C(C)(C)OC1=O"}, {"compound_id": 3438354, "pref_name": "3-(7-(4-BROMOPHENYL)-5-(3-METHYL-1,5-DIPHENYL-1HPYRAZOL-4-YL)-4-OXO-1,4-DIHYDROPYRIDO[2,3-D]PYRIMIDIN-2-YL)ACRYLIC ACID", "inchikey": "VPQPTCFDBDIOLM-WUKNDPDISA-N", "inchi": "InChI=1S/C32H22BrN5O3/c1-19-28(30(21-8-4-2-5-9-21)38(37-19)23-10-6-3-7-11-23)24-18-25(20-12-14-22(33)15-13-20)34-31-29(24)32(41)36-26(35-31)16-17-27(39)40/h2-18H,1H3,(H,39,40)(H,34,35,36,41)/b17-16+", "smiles": "Cc1nn(c2ccccc2)c(c3ccccc3)c1c4cc(nc5N=C(NC(=O)c45)\\C=C\\C(=O)O)c6ccc(Br)cc6"}, {"compound_id": 3443539, "pref_name": "BENZOIC ACID HEXYL ESTER", "inchikey": "UUGLJVMIFJNVFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3", "smiles": "CCCCCCOC(=O)c1ccccc1"}, {"compound_id": 3221661, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-4-[[4-(1,1-DIMETHYLETHYL)-2-METHYLPHENYL]AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "GPELPEMTBJRDAD-UHFFFAOYSA-M", "inchi": "InChI=1/C25H24N2O5S.Na/c1-13-11-14(25(2,3)4)9-10-17(13)27-18-12-19(33(30,31)32)22(26)21-20(18)23(28)15-7-5-6-8-16(15)24(21)29;/h5-12,27H,26H2,1-4H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(C=C4C)C(C)(C)C"}, {"compound_id": 3254792, "pref_name": "3-CYCLOHEXENE-1-METHANOL, .ALPHA.,.ALPHA.,4-TRIMETHYL-, 2-AMINOBENZOATE", "inchikey": "UHUIKPAIJHOKNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO2/c1-12-8-10-13(11-9-12)17(2,3)20-16(19)14-6-4-5-7-15(14)18/h4-8,13H,9-11,18H2,1-3H3/t13-/m1/s1", "smiles": "CC1=CCC(CC1)C(C)(C)OC(=O)c2ccccc2N"}, {"compound_id": 3233575, "pref_name": "2-HYDROXY-6-(ISOPROPYL)-3-METHYLCYCLOHEX-2-EN-1-ONE", "inchikey": "QSIMLPCPCXVYDD-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3/t8-/m1/s1", "smiles": "CC(C)C1CCC(=C(O)C1=O)C"}, {"compound_id": 3231581, "pref_name": "3H-PYRIMIDIN-4-ONE", "inchikey": "TZYQTWHRLVDYPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h2-3H,1H2", "smiles": "O=C1CC=NC=N1"}, {"compound_id": 3215601, "pref_name": "5-FLUORO-2-NITROBENZOTRIFLUORIDE", "inchikey": "WMQOSURXFLBTPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H", "smiles": "[O-][N+](=O)c1ccc(F)cc1C(F)(F)F"}, {"compound_id": 2324958, "pref_name": "ZIMLOVISERTIB", "inchikey": "JKDGKIBAOAFRPJ-ZBINZKHDSA-N", "inchi": "InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1", "smiles": "CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12"}, {"compound_id": 3243326, "pref_name": "(Z)-1,1'-[VINYLENEBIS(THIO)]BISPROPANE", "inchikey": "WERZWRCQQURDDW-FPLPWBNLSA-N", "inchi": "InChI=1S/C8H16S2/c1-3-5-9-7-8-10-6-4-2/h7-8H,3-6H2,1-2H3/b8-7-", "smiles": "CCCSC=C/SCCC"}, {"compound_id": 3232166, "pref_name": "PROPANOL, 1(OR 2)-ETHOXY-", "smiles": "C*.CCOCCO |lp:4:2,7:2,m:1:5.6|"}, {"compound_id": 3252318, "pref_name": "ACETAMIDE, N-[3-[BIS(PHENYLMETHYL)AMINO]-4-METHOXYPHENYL]-", "inchikey": "AFABFCARSKKBAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N2O2/c1-18(26)24-21-13-14-23(27-2)22(15-21)25(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-15H,16-17H2,1-2H3,(H,24,26)", "smiles": "COc1c(cc(NC(=O)C)cc1)N(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3215464, "pref_name": "1,1,5-TRIMETHYL-6-HEPTENOL", "inchikey": "XSNQECSCDATQEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3", "smiles": "CC(CCCC(C)(C)O)C=C"}, {"compound_id": 3451861, "pref_name": "3-CHLORO-1-{2-[4-(CHLOROACETYL)PIPERAZIN-1-YL]ETHYL}-4-(4-HYDROXY-3-METHOXYPHENYL)AZETIDIN-2-ONE", "inchikey": "XJEBBXFFQSWMSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23Cl2N3O4/c1-27-14-10-12(2-3-13(14)24)17-16(20)18(26)23(17)9-6-21-4-7-22(8-5-21)15(25)11-19/h2-3,10,16-17,24H,4-9,11H2,1H3", "smiles": "COc1cc(ccc1O)C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl"}, {"compound_id": 3252096, "pref_name": "3-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]ETHYLAMINO]PROPIONONITRILE", "inchikey": "GXWKYWHBRDHRFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17Cl2N5O2/c1-3-24(8-4-7-21)13-5-6-17(12(2)9-13)22-23-18-15(19)10-14(25(26)27)11-16(18)20/h5-6,9-11H,3-4,8H2,1-2H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=C(Cl)C=C(C=C2Cl)[N+](=O)[O-])C(=C1)C)CC"}, {"compound_id": 3235074, "pref_name": "4,7-METHANO-1H-INDENE, 3A,4,5,6,7,7A-HEXAHYDRO-5-METHOXY-", "inchikey": "QGIIMMFKVVKYGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-12-11-6-7-5-10(11)9-4-2-3-8(7)9/h2,4,7-11H,3,5-6H2,1H3", "smiles": "COC1CC2CC1C3C=CCC23"}, {"compound_id": 3210896, "pref_name": "N-(2,4-DIMETHYLPHENYL)-2-[(4-METHYL-2-NITROPHENYL)AZO]-3-OXOBUTYRAMIDE", "inchikey": "LYXFVDLRJONRTM-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20N4O4/c1-11-5-7-15(13(3)9-11)20-19(25)18(14(4)24)22-21-16-8-6-12(2)10-17(16)23(26)27/h5-10,18H,1-4H3,(H,20,25)", "smiles": "O=C(NC1=CC=C(C=C1C)C)C(N=NC2=CC=C(C=C2[N+](=O)[O-])C)C(=O)C"}, {"compound_id": 3197036, "pref_name": "1,5-PENTANEDIOL, 2,4-DIETHYL-", "inchikey": "OJRJDENLRJHEJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O2/c1-3-8(6-10)5-9(4-2)7-11/h8-11H,3-7H2,1-2H3", "smiles": "CCC(CO)CC(CC)CO"}, {"compound_id": 3257612, "pref_name": "DIHYDROJASMONE LACTONE", "inchikey": "ALWUKGXLBSQSMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3", "smiles": "CCCCCCC1(C)CCC(=O)O1"}, {"compound_id": 3218070, "pref_name": "ALPHA-BISABOLOL ", "inchikey": "RGZSQWQPBWRIAQ-CABCVRRESA-N", "inchi": "InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1", "smiles": "CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1"}, {"compound_id": 3253062, "pref_name": "3-PHENOXYPROPYL METHACRYLATE", "inchikey": "JNRPOURQJNXRPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c1-11(2)13(14)16-10-6-9-15-12-7-4-3-5-8-12/h3-5,7-8H,1,6,9-10H2,2H3", "smiles": "CC(=C)C(=O)OCCCOc1ccccc1"}, {"compound_id": 3248460, "pref_name": "SODIUM 4-HYDROXY-3-[[3-(PHENYLSULPHAMOYL)-P-TOLYL]AZO]NAPHTHALENESULPHONATE", "inchikey": "KKJOSHGDFRDDGD-UHFFFAOYSA-M", "inchi": "InChI=1/C23H19N3O6S2.Na/c1-15-11-12-17(13-21(15)33(28,29)26-16-7-3-2-4-8-16)24-25-20-14-22(34(30,31)32)18-9-5-6-10-19(18)23(20)27;/h2-14,26-27H,1H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(N=NC2=CC=C(C(=C2)S(=O)(=O)NC=3C=CC=CC3)C)=C(O)C=4C=CC=CC41"}, {"compound_id": 2320797, "pref_name": "DIFENOXIN", "inchikey": "UFIVBRCCIRTJTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)", "smiles": "N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3255829, "pref_name": "2-(3-CHLORO-2,4,6-TRINITROPHENOXY)PHENOL", "inchikey": "HUVGOOBXOSSKNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6ClN3O8/c13-10-6(14(18)19)5-7(15(20)21)12(11(10)16(22)23)24-9-4-2-1-3-8(9)17/h1-5,17H", "smiles": "Oc1c(Oc2c(c(Cl)c(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])cccc1"}, {"compound_id": 3454355, "pref_name": "N-(PYRIDIN-3-YLMETHYL)PROPAN-1-AMINE", "inchikey": "GCBOUAABYXKHIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-2-5-10-7-9-4-3-6-11-8-9/h3-4,6,8,10H,2,5,7H2,1H3", "smiles": "CCCNCc1cccnc1"}, {"compound_id": 3460280, "pref_name": "6-(2-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOLE", "inchikey": "DPFNZUNUOJCQOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4O2/c1-25-17-4-2-16(3-5-17)24-10-8-23(9-11-24)12-13-26-18-6-7-19-20(14-18)22-15-21-19/h2-7,14-15H,8-13H2,1H3,(H,21,22)", "smiles": "COc1ccc(cc1)N2CCN(CCOc3ccc4nc[nH]c4c3)CC2"}, {"compound_id": 3449408, "pref_name": "TETRAHYDRONOOTKATONE KETAL", "inchikey": "AERFYYFWVNMLMU-GXRBRPDZSA-N", "inchi": "InChI=1S/C17H30O2/c1-12(2)14-5-6-15-11-17(18-7-8-19-17)9-13(3)16(15,4)10-14/h12-15H,5-11H2,1-4H3/t13-,14-,15?,16+/m1/s1", "smiles": "CC(C)[C@@H]1CCC2CC3(C[C@@H](C)[C@]2(C)C1)OCCO3"}, {"compound_id": 3437536, "pref_name": "ETHYL 3-(4-BROMOPHENYL)-2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)ACRYLATE", "inchikey": "DUFVVAFJYQBSJI-HZHRSRAPSA-N", "inchi": "InChI=1S/C27H22BrNO5S/c1-2-33-26(31)23(15-17-3-9-20(28)10-4-17)19-7-13-22(14-8-19)34-21-11-5-18(6-12-21)16-24-25(30)29-27(32)35-24/h3-15,24H,2,16H2,1H3,(H,29,30,32)/b23-15+", "smiles": "CCOC(=O)\\C(=C\\c1ccc(Br)cc1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3243524, "pref_name": "1,2-DIMETHOXY-12-METHYL[1,3]BENZODIOXOLO[5,6-C]PHENANTHRIDINIUM", "inchikey": "LLEJIEBFSOEYIV-UHFFFAOYSA-N", "inchi": "InChI=1/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1", "smiles": "COc1ccc2c(c[n+](C)c3c2ccc4cc5OCOc5cc34)c1OC"}, {"compound_id": 3236035, "pref_name": "C13 ALCOHOL, 2 EO, 5 PO", "inchikey": "AKXJUJSEUMUTFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O8/c1-7-8-9-10-11-12-13-14-15-16-17-19-35-23-28(2)37-25-30(4)39-27-32(6)40-26-31(5)38-24-29(3)36-22-21-34-20-18-33/h28-33H,7-27H2,1-6H3", "smiles": "CCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCCOCCO)C)C"}, {"compound_id": 3211905, "pref_name": "2-NAPHTHYLAMINE, 1-NITRO-", "inchikey": "JNWGFQCTJCIODS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12(13)14/h1-6H,11H2", "smiles": "Nc1ccc2ccccc2c1[N+](=O)[O-]"}, {"compound_id": 3203619, "pref_name": "BENZENEACETIC ACID, 3,7-DIMETHYL-6-OCTEN-1-YL ESTER", "inchikey": "CVJBFMVLVJZZMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3", "smiles": "CC(CCOC(=O)Cc1ccccc1)CCC=C(C)C"}, {"compound_id": 3236618, "pref_name": "THIOBIS(4,1-PHENYL)-S,S,S',S'-TETRAPHENYLDISULFONIUM BISHEXAFLUOROPHOSPHATE", "inchikey": "YLVPBWWLXQQGJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H28S3.2F6P/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;2*1-7(2,3,4,5)6/h1-28H;;/q+2;2*-1", "smiles": "F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.S(C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3441454, "pref_name": "METHYL 1-(2-HYDROXYPHENYL)-BETA-CARBOLINE-3-CARBOXYLATE", "inchikey": "NMVROCDWLYWOCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N2O3/c1-24-19(23)15-10-13-11-6-2-4-8-14(11)20-18(13)17(21-15)12-7-3-5-9-16(12)22/h2-10,20,22H,1H3", "smiles": "COC(=O)c1cc2c3ccccc3[nH]c2c(n1)c4ccccc4O"}, {"compound_id": 3261141, "pref_name": "2,5-DIETHYLTHIAZOLE", "inchikey": "PATFUZGQWONVOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NS/c1-3-6-5-8-7(4-2)9-6/h5H,3-4H2,1-2H3", "smiles": "CCc1cnc(CC)s1"}, {"compound_id": 3201510, "pref_name": "2,2-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYL BIS[(R)-12-HYDROXYOLEATE]", "inchikey": "QSKPHLWYYSTCMY-HWDNKUKLSA-N", "inchi": "InChI=1/C41H76O8/c1-3-5-7-21-27-37(44)29-23-17-13-9-11-15-19-25-31-39(46)48-35-41(33-42,34-43)36-49-40(47)32-26-20-16-12-10-14-18-24-30-38(45)28-22-8-6-4-2/h17-18,23-24,37-38,42-45H,3-16,19-22,25-36H2,1-2H3", "smiles": "O=C(OCC(CO)(CO)COC(=O)CCCCCCCC=CCC(O)CCCCCC)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3215021, "pref_name": "LEAD 2,4,6-TRINITRO-M-PHENYLENE DIOXIDE", "inchikey": "WETZJIOEDGMBMA-UHFFFAOYSA-L", "inchi": "InChI=1S/C6H3N3O8.Pb/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;/h1,10-11H;/q;+2/p-2", "smiles": "[Pb++].[O-]C1=C(C([O-])=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3243894, "pref_name": "2-HYDROXYBUTYL 2-(2-OXOIMIDAZOLIDIN-1-YL)ETHYL MALEATE", "inchikey": "URNIKBZAMSRPMA-ARJAWSKDSA-N", "inchi": "InChI=1/C13H20N2O6/c1-2-10(16)9-21-12(18)4-3-11(17)20-8-7-15-6-5-14-13(15)19/h3-4,10,16H,2,5-9H2,1H3,(H,14,19)", "smiles": "O=C(OCCN1C(=O)NCC1)C=CC(=O)OCC(O)CC"}, {"compound_id": 3460596, "pref_name": "(S)-2-(1,3-DIHYDROISOINDOL-2-YL)-2-PHENYLACETIC ACID", "inchikey": "GWIUQCDNDXZBDJ-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H15NO2/c18-16(19)15(12-6-2-1-3-7-12)17-10-13-8-4-5-9-14(13)11-17/h1-9,15H,10-11H2,(H,18,19)/t15-/m0/s1", "smiles": "OC(=O)[C@@H](N1Cc2ccccc2C1)c3ccccc3"}, {"compound_id": 3199119, "pref_name": "HEX-5-YN-3-OL", "inchikey": "AJYGRAORQSCNED-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O/c1-3-5-6(7)4-2/h1,6-7H,4-5H2,2H3", "smiles": "C#CCC(O)CC"}, {"compound_id": 3450361, "pref_name": "MILBEMYCIN A3", "inchikey": "ZLBGSRMUSVULIE-GSMJGMFJSA-N", "inchi": "InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1", "smiles": "C[C@@H]1C\\C(=C\\C[C@@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@@H](C)O3)O2)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC\\C(=C/C=C/1)\\[C@@]45O)\\C"}, {"compound_id": 3443223, "pref_name": "7-(4-ETHYLPIPERAZIN-1-YL)-4-OXO-1-PROPYL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "QVWZXOKAEWZCHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O3/c1-3-7-22-13-16(19(24)25)18(23)15-6-5-14(12-17(15)22)21-10-8-20(4-2)9-11-21/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,24,25)", "smiles": "CCCN1C=C(C(=O)O)C(=O)c2ccc(cc12)N3CCN(CC)CC3"}, {"compound_id": 3227990, "pref_name": "ANNOTINE", "inchikey": "AAZRLGLWPJJDGC-KPYWPBPJSA-N", "inchi": "InChI=1S/C16H21NO3/c1-14-9-15-10-4-2-6-17(15)7-3-5-16(15,19)12(14)8-11(10)20-13(14)18/h3,5,10-12,19H,2,4,6-9H2,1H3/t10-,11-,12-,14?,15+,16+/m1/s1", "smiles": "CC12C[C@@]34[C@@H]5CCCN3CC=C[C@]4(O)[C@@H]1C[C@H]5OC2=O"}, {"compound_id": 3246953, "pref_name": "BENZOIC ACID, 3,5-DICHLORO-4-HYDROXY-", "inchikey": "AULKDLUOQCUNOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)", "smiles": "OC(=O)c1cc(Cl)c(O)c(Cl)c1"}, {"compound_id": 3225125, "pref_name": "3-(TRIFLUOROMETHOXY)BENZOIC ACID", "inchikey": "OKPFIWIMBJNFSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)", "smiles": "C1=CC(=CC(=C1)OC(F)(F)F)C(=O)O"}, {"compound_id": 3198768, "pref_name": "DICYCLANIL", "inchikey": "PKTIFYGCWCQRSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14)", "smiles": "Nc1nc(NC2CC2)nc(N)c1C#N"}, {"compound_id": 3428247, "pref_name": "2-METHYL HEPTYL ISONICOTINATE", "inchikey": "SJGJCJLSSXJWOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-3-4-5-6-12(2)11-17-14(16)13-7-9-15-10-8-13/h7-10,12H,3-6,11H2,1-2H3", "smiles": "CCCCCC(C)COC(=O)c1ccncc1"}, {"compound_id": 3219299, "pref_name": "2,5-DIAMINO-1,8-DIHYDROXYANTHRAQUINONE", "inchikey": "KKIZIJGDUTUFQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O4/c15-6-3-4-8(17)11-10(6)12(18)5-1-2-7(16)13(19)9(5)14(11)20/h1-4,17,19H,15-16H2", "smiles": "Nc1ccc2C(=O)c3c(c(O)ccc3N)C(=O)c2c1O"}, {"compound_id": 3214522, "pref_name": "2-ETHOXY-2-OXOETHYL 4-[(5-CYANO-1,6-DIHYDRO-2-HYDROXY-1,4-DIMETHYL-6-OXOPYRIDIN-3-YL)AZO]BENZOATE", "inchikey": "AAXGXZRAUBPCRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N4O6/c1-4-28-15(24)10-29-19(27)12-5-7-13(8-6-12)21-22-16-11(2)14(9-20)17(25)23(3)18(16)26/h5-8,26H,4,10H2,1-3H3", "smiles": "N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(C=C2)C(=O)OCC(=O)OCC)C1C)C"}, {"compound_id": 3451654, "pref_name": "1-(3-HYDROXYPHENYL)-3-(PYRIDIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "VQKPHRGDVPGCLD-BQYQJAHWSA-N", "inchi": "InChI=1S/C14H11NO2/c16-13-6-3-4-11(10-13)14(17)8-7-12-5-1-2-9-15-12/h1-10,16H/b8-7+", "smiles": "Oc1cccc(c1)C(=O)\\C=C\\c2ccccn2"}, {"compound_id": 3218067, "pref_name": "DECARBAMOYLGONYAUTOXIN-4", "inchikey": "AXKNFGCPJPRVCA-RGDLXGNYSA-N", "inchi": "InChI=1S/C9H16N6O8S/c10-6-12-5-3(2-16)15(19)7(11)14-1-4(23-24(20,21)22)9(17,18)8(5,14)13-6/h3-5,11,16-19H,1-2H2,(H3,10,12,13)(H,20,21,22)/t3-,4-,5-,8-/m0/s1", "smiles": "C1[C@@H](C([C@@]23N1C(=N)N([C@H]([C@@H]2NC(=N3)N)CO)O)(O)O)OS(=O)(=O)O"}, {"compound_id": 3243065, "pref_name": "3,4-DIHYDRO-2H-PYRIDO(1,2-A)PYRIMIDIN-2-ONE", "inchikey": "XQIOBBHIEUGFCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O/c11-8-4-6-10-5-2-1-3-7(10)9-8/h1-3,5H,4,6H2", "smiles": "O=C1CCn2ccccc2=N1"}, {"compound_id": 3442294, "pref_name": "N-BENZYL-3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-1H-PYRROLE-2-CARBOXAMIDE", "inchikey": "XWGXRLVYGBOGQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13BrClN3O/c20-16-15(10-22)17(13-6-8-14(21)9-7-13)24-18(16)19(25)23-11-12-4-2-1-3-5-12/h1-9,24H,11H2,(H,23,25)", "smiles": "Clc1ccc(cc1)c2[nH]c(C(=O)NCc3ccccc3)c(Br)c2C#N"}, {"compound_id": 3252216, "pref_name": "2,4,6-TRIS(PENTAFLUOROETHYL)-1,3,5-TRIAZINE", "inchikey": "MQBPAXAOMVELQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F15N3/c10-4(11,7(16,17)18)1-25-2(5(12,13)8(19,20)21)27-3(26-1)6(14,15)9(22,23)24", "smiles": "FC(F)(F)C(F)(F)C1=NC(=NC(=N1)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F"}, {"compound_id": 2128089, "pref_name": "ROSIGLITAZONE", "inchikey": "YASAKCUCGLMORW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)", "smiles": "CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1"}, {"compound_id": 3226489, "pref_name": "FLUORACIZINE", "inchikey": "VHEOUJNDDFHPGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3", "smiles": "[H+].[Cl-].CCN(CC)CCC(=O)N1c2ccccc2Sc3ccc(cc13)C(F)(F)F"}, {"compound_id": 3220545, "pref_name": "2-AMINO-N-[2-(2-CHLOROBENZOYL)-4-NITROPHENYL]ACETAMIDE MONOHYDROCHLORIDE", "inchikey": "LIUNSHRFYDLAAB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12ClN3O4.ClH/c16-12-4-2-1-3-10(12)15(21)11-7-9(19(22)23)5-6-13(11)18-14(20)8-17;/h1-7H,8,17H2,(H,18,20);1H", "smiles": "Cl.O=C(C=1C=CC=CC1Cl)C2=CC(=CC=C2NC(=O)CN)[N+](=O)[O-]"}, {"compound_id": 3216467, "pref_name": "CARBENZIDE", "inchikey": "MSIUIUDKTKNUET-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O2/c1-3-15-11(14)13-12-9(2)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3,(H,13,14)", "smiles": "CCOC(=O)NNC(C)c1ccccc1"}, {"compound_id": 3225171, "pref_name": "OCTADECANOIC ACID, 12-HYDROXY-, 2,3-DIHYDROXYPROPYL ESTER", "inchikey": "RVNAQNUKCZKJCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h19-20,22-24H,2-18H2,1H3", "smiles": "CCCCCCC(O)CCCCCCCCCCC(=O)OCC(O)CO"}, {"compound_id": 3214160, "pref_name": "2,2-DIETHYLPENT-4-ENAL", "inchikey": "OSMBRCLJMASATQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-4-7-9(5-2,6-3)8-10/h4,8H,1,5-7H2,2-3H3", "smiles": "O=CC(CC=C)(CC)CC"}, {"compound_id": 3198915, "pref_name": "6,6-DIMETHYLHEPTYL ACETATE", "inchikey": "KMRJEJMGUAKIDS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-10(12)13-9-7-5-6-8-11(2,3)4/h5-9H2,1-4H3", "smiles": "O=C(OCCCCCC(C)(C)C)C"}, {"compound_id": 3454974, "pref_name": "(E)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANO-N-PENTYLACETIMIDAMIDE", "inchikey": "KZXSNLGQJXVOEY-LDADJPATSA-N", "inchi": "InChI=1S/C14H19ClN4/c1-3-4-5-8-19(12(2)18-11-16)10-13-6-7-14(15)17-9-13/h6-7,9H,3-5,8,10H2,1-2H3/b18-12+", "smiles": "CCCCCN(Cc1ccc(Cl)nc1)\\C(=N\\C#N)\\C"}, {"compound_id": 3447352, "pref_name": "11-METHOXY-2',3'22,23-TETRAHYDROAZADIRACHTIN", "inchikey": "CVIFMYDGEULFIB-BEQUSKTGSA-N", "inchi": "InChI=1S/C36H50O16/c1-9-16(2)25(39)50-19-13-20(49-17(3)37)33(27(40)43-6)14-47-22-23(33)32(19)15-48-35(45-8,28(41)44-7)26(32)30(4,24(22)38)36-21-12-18(31(36,5)52-36)34(42)10-11-46-29(34)51-21/h16,18-24,26,29,38,42H,9-15H2,1-8H3/t16?,18-,19+,20-,21+,22-,23-,24-,26+,29+,30-,31+,32+,33+,34+,35+,36+/m1/s1", "smiles": "CCC(C)C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@]2(CO[C@H]3[C@@H](O)[C@](C)([C@H]4[C@]1(CO[C@]4(OC)C(=O)OC)[C@H]23)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OCC[C@]78O)C(=O)OC"}, {"compound_id": 3245610, "pref_name": "4-CHLOROPHENYL METHYL SULFOXIDE", "inchikey": "UBDUBBTYCRJUHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClOS/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,1H3", 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"InChI=1S/C30H64P.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-30H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCC[P+](C)(C)CCCCCCCCCCCCCC"}, {"compound_id": 3236460, "pref_name": "N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "XVAIDCNLVLTVFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)", "smiles": "COc1ccc(NC(C)=O)cc1"}, {"compound_id": 3202244, "pref_name": "SULOCARBILATE", "inchikey": "UHXMTGXWCGEIQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O5S/c10-17(14,15)8-3-1-7(2-4-8)11-9(13)16-6-5-12/h1-4,12H,5-6H2,(H,11,13)(H2,10,14,15)", "smiles": "N[S](=O)(=O)c1ccc(NC(=O)OCCO)cc1"}, {"compound_id": 3450574, "pref_name": "BUTYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLPENTANOATE", "inchikey": "OCDCDNLYDPKQQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H30N4O5S/c1-6-9-10-26-15(22)14(11-13(4)5)27(24,25)16-18-12-21(19-16)17(23)20(7-2)8-3/h12-14H,6-11H2,1-5H3", "smiles": "CCCCOC(=O)C(CC(C)C)S(=O)(=O)c1ncn(n1)C(=O)N(CC)CC"}, {"compound_id": 3428073, "pref_name": "2-{[1-(2-MERCAPTO-4-METHYL-PENTANOYLAMINO)-CYCLOPENTANECARBONYL]-AMINO}-3-(6-THIOPHEN-3-YL-PYRIDIN-3-YL)-PROPIONIC ACID ", "inchikey": "ZNGXLYHLOLWISP-ANYOKISRSA-N", "inchi": "InChI=1S/C24H31N3O4S2/c1-15(2)11-20(32)21(28)27-24(8-3-4-9-24)23(31)26-19(22(29)30)12-16-5-6-18(25-13-16)17-7-10-33-14-17/h5-7,10,13-15,19-20,32H,3-4,8-9,11-12H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t19?,20-/m0/s1", "smiles": "CC(C)C[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(nc2)c3ccsc3)C(=O)O"}, {"compound_id": 3458368, "pref_name": "4-[6-(4-FLUOROPHENYL)-3-(4-METHYLPHENYL)-4-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "IXFGEXQDOWNGQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18F4N4O2S/c1-15-2-4-17(5-3-15)24-23-21(26(28,29)30)14-22(16-6-8-18(27)9-7-16)32-25(23)34(33-24)19-10-12-20(13-11-19)37(31,35)36/h2-14H,1H3,(H2,31,35,36)", "smiles": "Cc1ccc(cc1)c2nn(c3ccc(cc3)S(=O)(=O)N)c4nc(cc(c24)C(F)(F)F)c5ccc(F)cc5"}, {"compound_id": 3243802, "pref_name": "5,6-DIMETHYL-1H-INDENE", "inchikey": "RDAOPSHEXLLEKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12/c1-8-6-10-4-3-5-11(10)7-9(8)2/h3-4,6-7H,5H2,1-2H3", "smiles": "Cc1cc2c(C=CC2)cc1C"}, {"compound_id": 3432721, "pref_name": "3-(2-CHLORO-8-METHYLQUINOLIN-3-YL)-1-(2,5-DICHLOROTHIOPHEN-3-YL)PROP-2-EN-1-ONE ", "inchikey": "YEAOBPPEZKYQLE-AATRIKPKSA-N", "inchi": "InChI=1S/C17H10Cl3NOS/c1-9-3-2-4-10-7-11(16(19)21-15(9)10)5-6-13(22)12-8-14(18)23-17(12)20/h2-8H,1H3/b6-5+", "smiles": "Cc1cccc2cc(\\C=C\\C(=O)c3cc(Cl)sc3Cl)c(Cl)nc12"}, {"compound_id": 3251089, "pref_name": "CYCLOHEXYL 4-METHYLVALERATE", "inchikey": "RVFXIBIYHVOHKF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-10(2)8-9-12(13)14-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3", "smiles": "O=C(OC1CCCCC1)CCC(C)C"}, {"compound_id": 3440644, "pref_name": "2-ETHYL-4,5,14,15-TETRAOXATETRACYCLO[6.4.1.1^{2,7}.1^{3,6}]PENTADECAN-13-ONE", "inchikey": "TYAAQAOBPUCEQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5/c1-2-13-8-6-4-3-5-7(9(8)14)10(16-13)11-15-12(13)18-17-11/h7-8,10-12H,2-6H2,1H3", "smiles": "CCC12OC(C3OOC1O3)C4CCCCC2C4=O"}, {"compound_id": 3229303, "pref_name": "HYDROCAFFEIC ACID POLYMER", "inchikey": "DZAUWHJDUNRCTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)", "smiles": "C1=CC(=C(C=C1CCC(=O)O)O)O"}, {"compound_id": 3214725, "pref_name": "NORVERAPAMIL", "inchikey": "UPKQNCPKPOLASS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3", "smiles": "COc1ccc(CCNCCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC"}, {"compound_id": 3199983, "pref_name": "[3-(DODECYLOXY)-2-HYDROXYPROPYL]DIETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "HALQYYLIBACXCS-UHFFFAOYSA-M", "inchi": "InChI=1/C25H50NO4.ClH/c1-6-9-10-11-12-13-14-15-16-17-19-29-22-24(27)21-26(7-2,8-3)18-20-30-25(28)23(4)5;/h24,27H,4,6-22H2,1-3,5H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](CC)(CC)CC(O)COCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3198393, "pref_name": "2,3-DIHYDRO-2,2-DIMETHYL-4-[[1-NAPHTHYL-4-(PHENYLAZO)]AZO]-1H-PERIMIDINE", "inchikey": "GKZXVIDZGVPNII-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26N6/c1-28(2)30-25-17-9-12-21-18-19-29(27(31-28)26(21)25,33-35-34-32-22-13-4-3-5-14-22)24-16-8-11-20-10-6-7-15-23(20)24/h3-19,27,30-31H,1-2H3", "smiles": "CC1(C)NC2c3c(N1)cccc3C=CC2(N=NN=Nc4ccccc4)c5cccc6ccccc56"}, {"compound_id": 3242215, "pref_name": "PHOSPHORIC ACID, .GAMMA.-.OMEGA.-PERFLUORO-C8-16-ALKYL ESTERS, COMPDS. WITH DIETHANOLAMINE", "inchikey": "YJKRMSUXBRRLCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H6F34NO4P/c19-3(20,7(27,28)11(35,36)15(43,44)45)5(23,24)9(31,32)13(39,40)17(49,50)56-58(55,53-1-2-54)57-18(51,52)14(41,42)10(33,34)6(25,26)4(21,22)8(29,30)12(37,38)16(46,47)48/h54H,1-2H2,(H,53,55)", "smiles": "OCCNP(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3429560, "pref_name": "RHODANINE", "inchikey": "KIWUVOGUEXMXSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)", "smiles": "O=C1CSC(=S)N1"}, {"compound_id": 3234832, "pref_name": "1,2-DIHYDRO-1-PHENYLNAPHTHALENE", "inchikey": "MEUOGBCTOLDRCM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16/h1-11,16H,12H2", "smiles": "C=1C=CC(=CC1)C2C=3C=CC=CC3C=CC2"}, {"compound_id": 3454993, "pref_name": "2-(3-(2,6-DICHLORO-4-(2,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(TRIFLUOROMETHYL)PYRIDINE", "inchikey": "RTQJHMUACCCYME-WQLSENKSSA-N", "inchi": "InChI=1S/C18H14Cl4F3NO3/c19-8-12(20)10-29-13-6-14(21)17(15(22)7-13)28-5-1-4-27-16-3-2-11(9-26-16)18(23,24)25/h2-3,6-9H,1,4-5,10H2/b12-8-", "smiles": "FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OC\\C(=C\\Cl)\\Cl)cc2Cl)nc1"}, {"compound_id": 3440843, "pref_name": "5-(3-CHLORO-5-P-TOLYLTHIOPHEN-2-YL)-3-(2,6-DIFLUOROPHENYL)-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "RAJHBDXDFSRPAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClF2N3S/c1-11-6-8-12(9-7-11)16-10-13(21)18(27-16)20-24-19(25-26(20)2)17-14(22)4-3-5-15(17)23/h3-10H,1-2H3", "smiles": "Cc1ccc(cc1)c2cc(Cl)c(s2)c3nc(nn3C)c4c(F)cccc4F"}, {"compound_id": 3255663, "pref_name": "C9 ALCOHOL, PREDOMINATELY LINEAR, 11 EO", "inchikey": "GBUSZTSBEQUMGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O12/c1-2-3-4-5-6-7-8-10-33-12-14-35-16-18-37-20-22-39-24-26-41-28-30-43-31-29-42-27-25-40-23-21-38-19-17-36-15-13-34-11-9-32/h32H,2-31H2,1H3", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3429283, "pref_name": "5-NITRO-2-PYRIDIN-2-YL-1(3)H-BENZOIMIDAZOLE ", "inchikey": "VRZGTMSSHMHGPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N4O2/c17-16(18)8-4-5-9-11(7-8)15-12(14-9)10-3-1-2-6-13-10/h1-7H,(H,14,15)", "smiles": "[O-][N+](=O)c1ccc2[nH]c(nc2c1)c3ccccn3"}, {"compound_id": 3216698, "pref_name": "PERHYDROACENAPHTHENE", "inchikey": "FZDZWLDRELLWNN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h9-12H,1-8H2", "smiles": "C1CC2CCCC3CCC(C1)C23"}, {"compound_id": 3262008, "pref_name": "C.I. PIGMENT RED 123", "inchikey": "SUAFEKASGNVLFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H26N2O6/c1-3-47-23-9-5-21(6-10-23)41-37(43)29-17-13-25-27-15-19-31-36-32(40(46)42(39(31)45)22-7-11-24(12-8-22)48-4-2)20-16-28(34(27)36)26-14-18-30(38(41)44)35(29)33(25)26/h5-20H,3-4H2,1-2H3", "smiles": "CCOc1ccc(cc1)n1c(=O)c2ccc3c4ccc5c(=O)n(c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56)c1ccc(OCC)cc1"}, {"compound_id": 3207028, "pref_name": "1-(CHLOROMETHYL)-4-(PHENYLTHIO)BENZENE", "inchikey": "RLFHPRWHJYDGSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10H2", "smiles": "ClCc1ccc(Sc2ccccc2)cc1"}, {"compound_id": 3448506, "pref_name": "N-[DIETHYLAMINO-[[3-[(2-FLUOROPHENYL)METHYL]-2-FURYL]OXY]PHOSPHORYL]-N-ETHYL-ETHANAMINE", "inchikey": "JBNNWJAHBMRGRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28FN2O3P/c1-5-21(6-2)26(23,22(7-3)8-4)25-19-17(13-14-24-19)15-16-11-9-10-12-18(16)20/h9-14H,5-8,15H2,1-4H3", "smiles": "CCN(CC)P(=O)(Oc1occc1Cc2ccccc2F)N(CC)CC"}, {"compound_id": 3259562, "pref_name": "2,7-DIISOPROPYLNAPHTHALENE", "inchikey": "YGDMAJYAQCDTNG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20/c1-11(2)14-7-5-13-6-8-15(12(3)4)10-16(13)9-14/h5-12H,1-4H3", "smiles": "C=1C=C(C=C2C=C(C=CC12)C(C)C)C(C)C"}, {"compound_id": 3438237, "pref_name": "1-[2-(2-CHLORO(3-QUINOLYL))-5-(4-NITROPHENYL)(1,3,4-OXADIAZOLIN-3-YL)]-3-(2-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "FJYCRLACDSBROO-SDNWHVSQSA-N", "inchi": "InChI=1S/C26H16ClN5O6/c27-24-20(15-18-6-1-3-7-21(18)28-24)26-30(23(33)14-11-16-5-2-4-8-22(16)32(36)37)29-25(38-26)17-9-12-19(13-10-17)31(34)35/h1-15,26H/b14-11+", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NN(C(O2)c3cc4ccccc4nc3Cl)C(=O)\\C=C\\c5ccccc5[N+](=O)[O-]"}, {"compound_id": 3254449, "pref_name": "BENZENEMETHANAMINE, 4-METHYL-", "inchikey": "HMTSWYPNXFHGEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3", "smiles": "Cc1ccc(CN)cc1"}, {"compound_id": 3452584, "pref_name": "10-(1-ALLYL-6-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,7,7-TRIMETHYL-7,8-DIHYDROPYRANO[4,3-B]CHROMENE-1,9(6H,10H)-DIONE", "inchikey": "BHDOGXFLKNGYCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27NO5/c1-6-9-29-19-8-7-15(2)10-17(19)12-18(26(29)31)23-24-20(30)13-28(4,5)14-22(24)34-21-11-16(3)33-27(32)25(21)23/h6-8,10-12,23H,1,9,13-14H2,2-5H3", "smiles": "CC1=CC2=C(C(C3=Cc4cc(C)ccc4N(CC=C)C3=O)C5=C(CC(C)(C)CC5=O)O2)C(=O)O1"}, {"compound_id": 3429122, "pref_name": "PENTANEDIOIC ACID BIS-[(4-CARBAMIMIDOYL-PHENYL)-AMIDE] ", "inchikey": "NXMXVZDGJTYBCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N6O2/c20-18(21)12-4-8-14(9-5-12)24-16(26)2-1-3-17(27)25-15-10-6-13(7-11-15)19(22)23/h4-11H,1-3H2,(H3,20,21)(H3,22,23)(H,24,26)(H,25,27)", "smiles": "NC(=N)c1ccc(NC(=O)CCCC(=O)Nc2ccc(cc2)C(=N)N)cc1"}, {"compound_id": 3214644, "pref_name": "4-NITRO-N-[2-[(4-NITROBENZOYL)AMINO]PROPYL]BENZAMIDE", "inchikey": "JRINMZUBOOCAEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O6/c1-11(19-17(23)13-4-8-15(9-5-13)21(26)27)10-18-16(22)12-2-6-14(7-3-12)20(24)25/h2-9,11H,10H2,1H3,(H,18,22)(H,19,23)", "smiles": "CC(CNC(=O)c1ccc(cc1)[N+]([O-])=O)NC(=O)c1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3460607, "pref_name": "4-(4-(3-(4-CHLOROPHENYL)THIOUREIDO)PHENYLTHIO)-N-METHYLPICOLINAMIDE", "inchikey": "CDXLFIOOYHXFLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN4OS2/c1-22-19(26)18-12-17(10-11-23-18)28-16-8-6-15(7-9-16)25-20(27)24-14-4-2-13(21)3-5-14/h2-12H,1H3,(H,22,26)(H2,24,25,27)", "smiles": "CNC(=O)c1cc(Sc2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)ccn1"}, {"compound_id": 3202409, "pref_name": "7-METHOXYFLAVONOL", "inchikey": "IPRIGHIBTRMTDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3", "smiles": "COc1ccc2c(c1)oc(c1ccccc1)c(c2=O)O"}, {"compound_id": 3256929, "pref_name": "2-CHLORO-2-PROPEN-1-OL", "inchikey": "OSCXYTRISGREIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO/c1-3(4)2-5/h5H,1-2H2", "smiles": "OCC(=C)Cl"}, {"compound_id": 3207229, "pref_name": "1,3,3-TRIMETHYL-2-[1-(METHYLPHENYLHYDRAZONO)ETHYL]-3H-INDOLIUM CHLORIDE", "inchikey": "GBJJMSLCFBLYHV-UHFFFAOYSA-M", "inchi": "InChI=1/C20H24N3.ClH/c1-15(21-23(5)16-11-7-6-8-12-16)19-20(2,3)17-13-9-10-14-18(17)22(19)4;/h6-14H,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].N(=C(C1=[N+](C=2C=CC=CC2C1(C)C)C)C)N(C=3C=CC=CC3)C"}, {"compound_id": 3257306, "pref_name": "DODECAN-4-ONE", "inchikey": "AVQSOIZWTINZLU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h3-11H2,1-2H3", "smiles": "O=C(CCC)CCCCCCCC"}, {"compound_id": 3433849, "pref_name": "1-(2-ETHYLBUTANOYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "BLEINNYPESKTRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O2/c1-5-12(6-2)15(19)18-14-10-8-7-9-13(14)17(11(3)4)16(18)20/h7-10,12H,3,5-6H2,1-2,4H3", "smiles": "CCC(CC)C(=O)N1C(=O)N(C(=C)C)c2ccccc12"}, {"compound_id": 3451739, "pref_name": "ETHYL 4-(4-BROMOPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "JTXAZYHFWIYHKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15BrN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-4-6-10(15)7-5-9/h4-7,12H,3H2,1-2H3,(H2,16,17,20)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(Br)cc2"}, {"compound_id": 3441053, "pref_name": "DODECYL 3,4-DIMETHOXYBENZOATE", "inchikey": "FAFOXLXPFPLJOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34O4/c1-4-5-6-7-8-9-10-11-12-13-16-25-21(22)18-14-15-19(23-2)20(17-18)24-3/h14-15,17H,4-13,16H2,1-3H3", "smiles": "CCCCCCCCCCCCOC(=O)c1ccc(OC)c(OC)c1"}, {"compound_id": 3256377, "pref_name": "(2S,3S,4S,5R)-6-[1-(2,6-DIMETHYLPHENOXY)PROPAN-2-YLAMINO]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "XXMULGPNDWROEN-RNQPHIEHSA-N", "inchi": "InChI=1S/C17H25NO8/c1-8-5-4-6-9(2)14(8)24-7-10(3)18-26-17-13(21)11(19)12(20)15(25-17)16(22)23/h4-6,10-13,15,17-21H,7H2,1-3H3,(H,22,23)/t10?,11-,12-,13+,15-,17?/m0/s1", "smiles": "Cc1cccc(C)c1OCC(C)NOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3217216, "pref_name": "2-BENZILOYLOXYETHYLETHYLDIMETHYLAMMONIUM CHLORIDE", "inchikey": "TVCAZGSWNBZVJN-UHFFFAOYSA-M", "inchi": "InChI=1/C20H26NO3.ClH/c1-4-21(2,3)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,4,15-16H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](C)(C)CC)C(O)(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 2324828, "pref_name": "GAMITRINIB", "inchikey": "PMARJMMYAAMURY-FATWHCHZSA-O", "inchi": "InChI=1S/C53H66N3O8P/c1-36-31-44-49(55-29-18-7-8-19-30-65(41-23-12-9-13-24-41,42-25-14-10-15-26-42)43-27-16-11-17-28-43)46(57)35-45(51(44)59)56-52(60)37(2)21-20-22-40(62-5)34-47(64-53(54)61)38(3)33-39(4)50(58)48(32-36)63-6/h9-17,20-28,33,35-36,39-40,47-48,50,58H,7-8,18-19,29-32,34H2,1-6H3,(H3-,54,55,56,57,59,60,61)/p+1/b22-20-,37-21+,38-33+/t36-,39+,40+,47-,48+,50-/m1/s1", "smiles": "CO[C@H]1C[C@H](C)CC2=C(NCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)C=C(NC(=O)/C(C)=C/C=C\\[C@H](OC)C[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O"}, {"compound_id": 3257547, "pref_name": "3-AMINO-4-FLUOROBENZOIC ACID", "inchikey": "WFSPEVFSRUTRCN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)", "smiles": "O=C(O)C1=CC=C(F)C(N)=C1"}, {"compound_id": 3240011, "pref_name": "2-BROMO-1-(3-NITROPHENYL)ETHAN-1-ONE", "inchikey": "GZHPNIQBPGUSSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2", "smiles": "[O-][N+](=O)c1cc(ccc1)C(=O)CBr"}, {"compound_id": 3217030, "pref_name": "1-(4-FLUOROPHENYL)PENTAN-1-ONE", "inchikey": "HBJRRAMFTUDWMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13FO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3", "smiles": "O=C(C1=CC=C(F)C=C1)CCCC"}, {"compound_id": 3208703, "pref_name": "PHENYL ISOTHIOCYANATE", "inchikey": "QKFJKGMPGYROCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H", "smiles": "S=C=Nc1ccccc1"}, {"compound_id": 3209848, "pref_name": "5-METHYLFURAN-2(5H)-ONE", "inchikey": "BGLUXFNVVSVEET-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3", "smiles": "O=C1OC(C=C1)C"}, {"compound_id": 2321932, "pref_name": "PERICIAZINE", "inchikey": "LUALIOATIOESLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2", "smiles": "N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2"}, {"compound_id": 3201661, "pref_name": "OLPRINONE", "inchikey": "VSFXCKOGIDRCOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8,12H,1H3", "smiles": "CC1=C(C=C(C#N)C(=O)N1)c2ccc3nccn3c2"}, {"compound_id": 3224771, "pref_name": "NAPRODOXIME", "inchikey": "KLWGWDOTUDKLKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15)", "smiles": "CC(/C(=NO)/N)Oc1cccc2c1cccc2"}, {"compound_id": 3227523, "pref_name": "TETRADECANEDIOIC ACID, DIMETHYL ESTER", "inchikey": "ZDJFDFNNEAPGOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O4/c1-19-15(17)13-11-9-7-5-3-4-6-8-10-12-14-16(18)20-2/h3-14H2,1-2H3", "smiles": "COC(=O)CCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3228082, "pref_name": "TP_6533", "inchikey": "LFMADAKQXLYXDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17,25H,1-5H3", "smiles": "CNc1ccc(cc1)C(=C1C=CC(C=C1)=[N](C)C)c1ccc(cc1)N(C)C"}, {"compound_id": 3449000, "pref_name": "1-BENZYL-3-(HYDROXY(PHENYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "LLSXNYNDMVYILK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO2/c21-18(16-10-5-2-6-11-16)17-12-7-13-20(19(17)22)14-15-8-3-1-4-9-15/h1-6,8-11,17-18,21H,7,12-14H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccccc3"}, {"compound_id": 3239083, "pref_name": "1,1,5-TRIMETHYLHEPTYL BUTYRATE", "inchikey": "XXNUYFMLMIVIND-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-6-9-13(15)16-14(4,5)11-8-10-12(3)7-2/h12H,6-11H2,1-5H3", "smiles": "O=C(OC(C)(C)CCCC(C)CC)CCC"}, {"compound_id": 3437729, "pref_name": "2-(4-(DIMETHYLAMINO)BENZYLIDENEAMINO)PHENOL ", "inchikey": "GJZBNSJPZKCNPU-LFIBNONCSA-N", "inchi": "InChI=1S/C15H16N2O/c1-17(2)13-9-7-12(8-10-13)11-16-14-5-3-4-6-15(14)18/h3-11,18H,1-2H3/b16-11+", "smiles": "CN(C)c1ccc(\\C=N\\c2ccccc2O)cc1"}, {"compound_id": 3455776, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "RUGYNGIMTAFTLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4/c1-8-7-9(2)16(15-8)12-13-10-5-3-4-6-11(10)14-12/h3-7H,1-2H3,(H,13,14)", "smiles": "Cc1cc(C)n(n1)c2nc3ccccc3[nH]2"}, {"compound_id": 3238998, "pref_name": "11-HYDROXYUNDECANOIC ACID", "inchikey": "KNRCBASNXNXUQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h12H,1-10H2,(H,13,14)", "smiles": "OCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3443059, "pref_name": "7-CHLORO-1-CYCLOPROPYL-6-FLUORO-N'-(4-HYDROXYBENZYLIDENE)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "RYEKXWXJQJIBHL-AQHIEDMUSA-N", "inchi": "InChI=1S/C20H15ClFN3O3/c21-16-8-18-14(7-17(16)22)19(27)15(10-25(18)12-3-4-12)20(28)24-23-9-11-1-5-13(26)6-2-11/h1-2,5-10,12,26H,3-4H2,(H,24,28)/b23-9-", "smiles": "Oc1ccc(\\C=N/NC(=O)C2=CN(C3CC3)c4cc(Cl)c(F)cc4C2=O)cc1"}, {"compound_id": 3429978, "pref_name": "1-(4-FLUOROPHENETHYL)-3-(THIAZOL-2-YL)THIOUREA ", "inchikey": "WGSDLRNUZBUXDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12FN3S2/c13-10-3-1-9(2-4-10)5-6-14-11(17)16-12-15-7-8-18-12/h1-4,7-8H,5-6H2,(H2,14,15,16,17)", "smiles": "Fc1ccc(CCNC(=S)Nc2nccs2)cc1"}, {"compound_id": 3253642, "pref_name": "2,4-DIHYDROXYBENZALDEHYDE OXIME", "inchikey": "YIAZXUFZAYNWTP-XBXARRHUSA-N", "inchi": "InChI=1/C7H7NO3/c9-6-2-1-5(4-8-11)7(10)3-6/h1-4,9-11H", "smiles": "ON=CC1=CC=C(O)C=C1O"}, {"compound_id": 3221143, "pref_name": "1,1,2,2-TETRACHLOROETHANE", "inchikey": "QPFMBZIOSGYJDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H", "smiles": "C(C(Cl)Cl)(Cl)Cl"}, {"compound_id": 3214870, "pref_name": "3-(3-METHOXYPROPYL)-2-SULFANYLIDENE-2,3-DIHYDROQUINAZOLIN-4(1H)-ONE", "inchikey": "KMPHWZNAXDTNMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2S/c1-16-8-4-7-14-11(15)9-5-2-3-6-10(9)13-12(14)17/h2-3,5-6H,4,7-8H2,1H3,(H,13,17)", "smiles": "COCCCN1C(=O)C2=CC=CC=C2NC1=S"}, {"compound_id": 3204661, "pref_name": "CLOMEGESTONE", "inchikey": "GQBSINXSPAZDSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29ClO3/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-20(18,3)16(15)6-8-21(17,4)22(12,26)13(2)24/h10-12,15-17,26H,5-9H2,1-4H3", "smiles": "CC1CC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC2(C)C1(O)C(C)=O"}, {"compound_id": 2324157, "pref_name": "RESMETIROM", "inchikey": "FDBYIYFVSAHJLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)", "smiles": "CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O"}, {"compound_id": 3452100, "pref_name": "3-(3-MERCAPTO-5-(PHENOXYMETHYL)-4H-1,2,4-TRIAZOL-4-YL)-2-(3-(4-METHOXYPHENYL)-1H-PYRAZOL-4-YL)THIAZOLIDIN-4-ONE", "inchikey": "PZLOBGROOPVYAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N6O3S2/c1-30-15-9-7-14(8-10-15)20-17(11-23-25-20)21-28(19(29)13-33-21)27-18(24-26-22(27)32)12-31-16-5-3-2-4-6-16/h2-11,21H,12-13H2,1H3,(H,23,25)(H,26,32)", "smiles": "COc1ccc(cc1)c2n[nH]cc2C3SCC(=O)N3n4c(S)nnc4COc5ccccc5"}, {"compound_id": 3229754, "pref_name": "5-HYDROXYTOLUENE-2,4-DISULPHONIC ACID", "inchikey": "VXBOGQDATFKUAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O7S2/c1-4-2-5(8)7(16(12,13)14)3-6(4)15(9,10)11/h2-3,8H,1H3,(H,9,10,11)(H,12,13,14)", "smiles": "Cc1cc(O)c(cc1S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3218252, "pref_name": "AMFONELIC ACID", "inchikey": "WHHHJDGNBVQNAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23)", "smiles": "CCN1C=C(C(O)=O)C(=O)c2ccc(Cc3ccccc3)nc12"}, {"compound_id": 3225743, "pref_name": "5,6,7,8-TETRAHYDROQUINOXALINE", "inchikey": "XCZPDOCRSYZOBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h5-6H,1-4H2", "smiles": "C1CCc2c(C1)nccn2"}, {"compound_id": 3232270, "pref_name": "N-ACETYL-5-AMINOSALICYLIC ACID", "inchikey": "GEFDRROBUCULOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)", "smiles": "CC(=O)Nc1ccc(O)c(c1)C(O)=O"}, {"compound_id": 3213830, "pref_name": "DIHYDRO-5-METHYL-2,4(1H,3H)-PYRIMIDINEDIONE", "inchikey": "NBAKTGXDIBVZOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)", "smiles": "CC1CNC(=O)NC1=O"}, {"compound_id": 3235564, "pref_name": "2-(2-BUTOXYETHOXY)ETHYL ACETATE", "inchikey": "VXQBJTKSVGFQOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O4/c1-3-4-5-12-6-7-13-8-9-14-10(2)11/h3-9H2,1-2H3", "smiles": "CCCCOCCOCCOC(C)=O"}, {"compound_id": 3215866, "pref_name": "\u00df-ETHOXYPHENETHYL ALCOHOL", "inchikey": "QISVRAXIZYUGJB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c1-2-12-10(8-11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3", "smiles": "OCC(OCC)C=1C=CC=CC1"}, {"compound_id": 3253953, "pref_name": "2,2,2-TRIFLUORO-N-(HYDROXYMETHYL)ACETAMIDE", "inchikey": "URUWXKFAEKTWKG-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4F3NO2/c4-3(5,6)2(9)7-1-8/h8H,1H2,(H,7,9)", "smiles": "O=C(NCO)C(F)(F)F"}, {"compound_id": 3217750, "pref_name": "PROPANENITRILE, 3-[[2-(BENZOYLOXY)ETHYL][4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL]AMINO]-", "inchikey": "SAOBGDZFYGSXJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19Cl2N5O4/c25-21-15-20(31(33)34)16-22(26)23(21)29-28-18-7-9-19(10-8-18)30(12-4-11-27)13-14-35-24(32)17-5-2-1-3-6-17/h1-3,5-10,15-16H,4,12-14H2/b29-28+", "smiles": "[O-][N+](=O)c1cc(Cl)c(N=Nc2ccc(cc2)N(CCOC(=O)c2ccccc2)CCC#N)c(Cl)c1"}, {"compound_id": 3214398, "pref_name": "FLUOROQUINOLONIC ACID", "inchikey": "ISPVACVJFUIDPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClFNO3/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6/h3-6H,1-2H2,(H,18,19)", "smiles": "c1c2c(cc(c1F)Cl)n(cc(c2=O)C(=O)O)C3CC3"}, {"compound_id": 3208773, "pref_name": "METHYL 2-[(2-METHYLDECYL)AMINO]BENZOATE", "inchikey": "DVEFEVWZTSDZQP-UHFFFAOYSA-N", "inchi": "InChI=1/C19H31NO2/c1-4-5-6-7-8-9-12-16(2)15-20-18-14-11-10-13-17(18)19(21)22-3/h10-11,13-14,16,20H,4-9,12,15H2,1-3H3", "smiles": "O=C(OC)C=1C=CC=CC1NCC(C)CCCCCCCC"}, {"compound_id": 3197083, "pref_name": "CHLORODINITROBENZENE", "inchikey": "KYDXWCHDUCDNGR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3ClN2O4/c7-4-2-1-3-5(8(10)11)6(4)9(12)13/h1-3H", "smiles": "O=[N+]([O-])C=1C=CC=C(Cl)C1[N+](=O)[O-]"}, {"compound_id": 3456684, "pref_name": "1,1,1-TRIFLUORO-3-(2-PHENOXYPHENYLTHIO)PROPAN-2-ONE", "inchikey": "UCWUEHKBMMMIIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11F3O2S/c16-15(17,18)14(19)10-21-13-9-5-4-8-12(13)20-11-6-2-1-3-7-11/h1-9H,10H2", "smiles": "FC(F)(F)C(=O)CSc1ccccc1Oc2ccccc2"}, {"compound_id": 3226473, "pref_name": "1,4-ANHYDRO-D-GLUCITOL DISTEARATE", "inchikey": "RISFDIQRSIKVAS-FOGKZQIUSA-N", "inchi": "InChI=1S/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)48-38-36-47-41(37(44)35-43)42(38)49-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-44H,3-36H2,1-2H3/t37-,38-,41-,42-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC1COC(C(O)CO)C1OC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 2127385, "pref_name": "MITOGUAZONE", "inchikey": "MXWHMTNPTTVWDM-NXOFHUPFSA-N", "inchi": "InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3+", "smiles": "CC(/C=N/NC(=N)N)=N\\NC(=N)N"}, {"compound_id": 3214272, "pref_name": "(4-METHYL-1,3-PHENYLENE)BIS[IMINOCARBONYLOXY(2-METHYL-2,1-ETHANEDIYL)] DIACRYLATE", "inchikey": "XLUSIRDIYAYDCT-UHFFFAOYSA-N", "inchi": "InChI=1/C21H26N2O8/c1-6-18(24)28-11-14(4)30-20(26)22-16-9-8-13(3)17(10-16)23-21(27)31-15(5)12-29-19(25)7-2/h6-10,14-15H,1-2,11-12H2,3-5H3,(H,22,26)(H,23,27)", "smiles": "O=C(OCC(OC(=O)NC1=CC=C(C(=C1)NC(=O)OC(C)COC(=O)C=C)C)C)C=C"}, {"compound_id": 3439277, "pref_name": "4-(3-(4-(3-(4-HYDROXY-3-METHOXY BENZYLIDENEAMINE)PROPYL)PIPERAZIN-1-YL)-PROPYLIMINO)-METHYL)-2-METHOXY PHENOL", "inchikey": "RXCIEEVBHLJKNN-MKYUKRCKSA-N", "inchi": "InChI=1S/C26H36N4O4/c1-33-25-17-21(5-7-23(25)31)19-27-9-3-11-29-13-15-30(16-14-29)12-4-10-28-20-22-6-8-24(32)26(18-22)34-2/h5-8,17-20,31-32H,3-4,9-16H2,1-2H3/b27-19+,28-20+", "smiles": "COc1cc(\\C=N\\CCCN2CCN(CCC\\N=C\\c3ccc(O)c(OC)c3)CC2)ccc1O"}, {"compound_id": 2125741, "pref_name": "ALISKIREN", "inchikey": "UXOWGYHJODZGMF-QORCZRPOSA-N", "inchi": "InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1", "smiles": "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC"}, {"compound_id": 3247357, "pref_name": "C.I. PIGMENT ORANGE 5", "inchikey": "HBHZKFOUIUMKHV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H10N4O5/c21-15-8-5-10-3-1-2-4-12(10)16(15)18-17-13-7-6-11(19(22)23)9-14(13)20(24)25/h1-9,21H", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=C(O)C=CC=3C=CC=CC32)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3441453, "pref_name": "METHYL 1-(4-CHLOROPHENYL)-BETA-CARBOLINE-3-CARBOXYLATE", "inchikey": "DTWOZTKIUZICRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN2O2/c1-24-19(23)16-10-14-13-4-2-3-5-15(13)21-18(14)17(22-16)11-6-8-12(20)9-7-11/h2-10,21H,1H3", "smiles": "COC(=O)c1cc2c3ccccc3[nH]c2c(n1)c4ccc(Cl)cc4"}, {"compound_id": 3204078, "pref_name": "3-[[1-(4,5-DIMETHYL-3,6-DIOXO-2-PROPYLCYCLOHEXA-1,4-DIEN-1-YL)TETRADECYL]SULPHONYL]-N-[5-HYDROXY-8-[[2-(METHYLSULPHONYL)-4-NITROPHENYL]AZO]-1-NAPHTHYL]BENZENESULPHONAMIDE", "inchikey": "CFCNSPRNIQVZPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C48H58N4O11S3/c1-6-8-9-10-11-12-13-14-15-16-17-25-43(46-38(20-7-2)47(54)32(3)33(4)48(46)55)65(60,61)35-21-18-22-36(31-35)66(62,63)51-41-24-19-23-37-42(53)29-28-40(45(37)41)50-49-39-27-26-34(52(56)57)30-44(39)64(5,58)59/h18-19,21-24,26-31,43,51,53H,6-17,20,25H2,1-5H3", "smiles": "O=C1C(=C(C(=O)C(=C1CCC)C(CCCCCCCCCCCCC)S(=O)(=O)C=2C=CC=C(C2)S(=O)(=O)NC3=CC=CC=4C(O)=CC=C(N=NC5=CC=C(C=C5S(=O)(=O)C)[N+](=O)[O-])C34)C)C"}, {"compound_id": 3459657, "pref_name": "6-(3,4-DIMETHOXYPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "UHVBBIOZOONVNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O4S/c1-24-16-8-5-12(9-17(16)25-2)15-10-14(19-18(26)20-15)11-3-6-13(7-4-11)21(22)23/h3-9,15H,10H2,1-2H3,(H,20,26)", "smiles": "COc1ccc(cc1OC)C2CC(=NC(=S)N2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 2125441, "pref_name": "THEOPHYLLINE", "inchikey": "ZFXYFBGIUFBOJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)", "smiles": "Cn1c(=O)c2[nH]cnc2n(C)c1=O"}, {"compound_id": 2319331, "pref_name": "FINERENONE", "inchikey": "BTBHLEZXCOBLCY-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)/t17-/m1/s1", "smiles": "CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2"}, {"compound_id": 3427878, "pref_name": "5-(2-CHLORO-4-FLUOROPHENYL)-7-(1-(CYCLOBUTYLMETHYL)PIPERIDIN-4-YL)-1-(2,6-DICHLOROPHENYL)-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE ", "inchikey": "VATQLKILEGFOAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H29Cl3FN3O/c31-25-5-2-6-26(32)29(25)37-28-14-20(19-9-11-36(12-10-19)17-18-3-1-4-18)13-23(24(28)16-35-30(37)38)22-8-7-21(34)15-27(22)33/h2,5-8,13-15,18-19H,1,3-4,9-12,16-17H2,(H,35,38)", "smiles": "Fc1ccc(c(Cl)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)C5CCN(CC6CCC6)CC5"}, {"compound_id": 3197789, "pref_name": "2,4(1H,3H)-PYRIMIDINEDIONE, 5,6-DIMETHYL- (9CI)", "inchikey": "PZVLJGKJIMBYNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)", "smiles": "Cc1c(C)c(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3253008, "pref_name": "IONCANLIDIC ACID (123 I)", "inchikey": "YAONEUNUMVOKNQ-NHTLRXQVSA-N", "inchi": "InChI=1S/C21H33IO2/c22-20-17-15-19(16-18-20)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(23)24/h15-18H,1-14H2,(H,23,24)/i22-4", "smiles": "OC(=O)CCCCCCCCCCCCCCc1ccc([123I])cc1"}, {"compound_id": 3195608, "pref_name": "METHYL HEXANEDIOATE", "inchikey": "UOBSVARXACCLLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)", "smiles": "COC(=O)CCCCC(=O)O"}, {"compound_id": 3447814, "pref_name": "2-(4-FLUOROPHENYL)-1-(2H-1,2,3-TRIAZOL-2-YL)-3-(TRIMETHYLSILYL)PROPAN-2-OL", "inchikey": "AGLZCGVFHDFKMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20FN3OSi/c1-20(2,3)11-14(19,10-18-16-8-9-17-18)12-4-6-13(15)7-5-12/h4-9,19H,10-11H2,1-3H3", "smiles": "C[Si](C)(C)CC(O)(Cn1nccn1)c2ccc(F)cc2"}, {"compound_id": 3440735, "pref_name": "4-BROMO-BENZENESULFONIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "SLWFFHBTBJVUAK-CSKMKTBNSA-N", "inchi": "InChI=1S/C27H23BrO9S/c1-32-22-9-15(10-23(33-2)26(22)37-38(30,31)18-5-3-17(28)4-6-18)24-19-11-21-20(35-13-36-21)8-14(19)7-16-12-34-27(29)25(16)24/h3-6,8-11,16,24-25H,7,12-13H2,1-2H3/t16-,24+,25-/m0/s1", "smiles": "COc1cc(cc(OC)c1OS(=O)(=O)c2ccc(Br)cc2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3216913, "pref_name": "11-\u00df,17-A,21-TRIHYDROXY-6-A-METHYLPREGN-4-ENE-3,20-DIONE", "inchikey": "FQWLSWNUHFREIQ-PJHHCJLFSA-N", "inchi": "InChI=1/C22H32O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h9,12,14-15,17,19,23,25,27H,4-8,10-11H2,1-3H3", "smiles": "O=C1C=C2C(C)CC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1"}, {"compound_id": 3195947, "pref_name": "DIHYDROCAPSAICINE", "inchikey": "MKVNHBVBZJTLJG-SOFGYWHQSA-N", "smiles": "CC(C)C=CCCCCC(=O)NCC1CC=C(C(=C1)OC)O"}, {"compound_id": 3256592, "pref_name": "ETHOXYQUIN", "inchikey": "DECIPOUIJURFOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3", "smiles": "CCOc1ccc2NC(C)(C)C=C(C)c2c1"}, {"compound_id": 3445817, "pref_name": "N-CHLOROACETYL-2,6-DIPHENYLPIPERIDIN-4-ONE", "inchikey": "SQYPYZUIDTZWHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClNO2/c20-13-19(23)21-17(14-7-3-1-4-8-14)11-16(22)12-18(21)15-9-5-2-6-10-15/h1-10,17-18H,11-13H2", "smiles": "ClCC(=O)N1C(CC(=O)CC1c2ccccc2)c3ccccc3"}, {"compound_id": 3253302, "pref_name": "BRIVUDINE", "inchikey": "ODZBBRURCPAEIQ-PIXDULNESA-N", "inchi": "InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1", "smiles": "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C=CBr)c(=O)[nH]c1=O"}, {"compound_id": 3240283, "pref_name": "4-CHLOROBENZOPHENONE", "inchikey": "UGVRJVHOJNYEHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H", "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl"}, {"compound_id": 3249488, "pref_name": "1,2-ETHANEDIAMINE, N-[2-(DIMETHYLAMINO)ETHYL]-N',N'-DIMETHYL-N-PHENYL-", "inchikey": "XYBJECRQHXFCDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25N3/c1-15(2)10-12-17(13-11-16(3)4)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3", "smiles": "CN(C)CCN(CCN(C)C)c1ccccc1"}, {"compound_id": 3428583, "pref_name": "3-(3-HYDROXY-PHENYL)-2-(4-HYDROXY-PHENYL)-PROPIONITRILE ", "inchikey": "HBUZYBIFLYMXQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c16-10-13(12-4-6-14(17)7-5-12)8-11-2-1-3-15(18)9-11/h1-7,9,13,17-18H,8H2", "smiles": "Oc1ccc(cc1)C(Cc2cccc(O)c2)C#N"}, {"compound_id": 3255521, "pref_name": "TRIS(2-CHLOROPROPYL) THIOPHOSPHATE", "inchikey": "KOPSEXPNNGBHAH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18Cl3O3PS/c1-7(10)4-14-16(13,15-5-8(2)11)17-6-9(3)12/h7-9H,4-6H2,1-3H3", "smiles": "O=P(OCC(Cl)C)(OCC(Cl)C)SCC(Cl)C"}, {"compound_id": 3430348, "pref_name": "N-ISOPROPYL-2-(4-METHANESULFONYLPHENYL)-N'-THIOPHEN-2-YLMETHYLPYRIMIDINE-4,6-DIAMINE ", "inchikey": "VKYBVWXVXZGXSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O2S2/c1-13(2)21-18-11-17(20-12-15-5-4-10-26-15)22-19(23-18)14-6-8-16(9-7-14)27(3,24)25/h4-11,13H,12H2,1-3H3,(H2,20,21,22,23)", "smiles": "CC(C)Nc1cc(NCc2cccs2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3243342, "pref_name": "4-(4-(TERT-BUTYL)-2-CYCLOPENTYLPHENOXY)BUTYLAMINE", "inchikey": "HQYSGCWZWRSPJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31NO/c1-19(2,3)16-10-11-18(21-13-7-6-12-20)17(14-16)15-8-4-5-9-15/h10-11,14-15H,4-9,12-13,20H2,1-3H3", "smiles": "CC(C)(C)c1cc(C2CCCC2)c(OCCCCN)cc1"}, {"compound_id": 3223079, "pref_name": "1-PHENYLETHYL BUTYRATE", "inchikey": "GGKADXREVJTZMF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3", "smiles": "O=C(OC(C=1C=CC=CC1)C)CCC"}, {"compound_id": 3429167, "pref_name": "THIOPHENE-2-SULFONIC ACID (3-{(R)-1-HYDROXY-2-[(R)-2-(7-METHOXY-1H-INDOL-3-YL)-1-METHYL-ETHYLAMINO]-ETHYL}-PHENYL)-AMIDE ", "inchikey": "GGFAWZQZGYUXOY-IERDGZPVSA-N", "inchi": "InChI=1S/C24H27N3O4S2/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)31-2)25-15-21(28)17-6-3-7-19(13-17)27-33(29,30)23-10-5-11-32-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1", "smiles": "COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12"}, {"compound_id": 3212852, "pref_name": "ETHANONE, 1-(4-HYDROXYPHENYL)-2-(METHYLAMINO)-", "inchikey": "MTQOKMDKQJVMSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,10-11H,6H2,1H3", "smiles": "CNCC(=O)c1ccc(O)cc1"}, {"compound_id": 3441289, "pref_name": "BIS-[[1-(6-CHLORO-3-PYRIDINYLMETHYL)-2-NITROIMINOIMIDAZOLIDIN-3-YLMETHYL]-CARBONYLOXY]ETHANE", "inchikey": "ITSWIWMEQDUFGP-HCTXVGCHSA-N", "inchi": "InChI=1S/C24H26Cl2N10O8/c25-19-3-1-17(11-27-19)13-31-5-7-33(23(31)29-35(39)40)15-21(37)43-9-10-44-22(38)16-34-8-6-32(24(34)30-36(41)42)14-18-2-4-20(26)28-12-18/h1-4,11-12H,5-10,13-16H2/b29-23+,30-24+", "smiles": "[O-][N+](=O)\\N=C/1\\N(CC(=O)OCCOC(=O)CN2CCN(Cc3ccc(Cl)nc3)/C/2=N\\[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3232763, "pref_name": "HEXAFLUORO-2,2,3,3-TETRACHLOROBUTANE", "inchikey": "BZBLUUDREZEDDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Cl4F6/c5-1(6,3(9,10)11)2(7,8)4(12,13)14", "smiles": "FC(F)(F)C(Cl)(Cl)C(Cl)(Cl)C(F)(F)F"}, {"compound_id": 2126076, "pref_name": "BRINCIDOFOVIR", "inchikey": "WXJFKKQWPMNTIM-VWLOTQADSA-N", "inchi": "InChI=1S/C27H52N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32)/t25-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O"}, {"compound_id": 2320732, "pref_name": "DENUFOSOL TETRASODIUM", "inchikey": "PASYJVRFGUDDEW-WMUGRWSXSA-J", "inchi": "InChI=1S/C18H27N5O21P4.4Na/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29;;;;/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29);;;;/q;4*+1/p-4/t8-,9+,10+,13+,14+,15+,16+;;;;/m0..../s1", "smiles": "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1.[Na+].[Na+].[Na+].[Na+]"}, {"compound_id": 3460554, "pref_name": "3-HYDROXY-4-METHOXY-N-(3,4,5-TRIMETHOXYBENZYL)BENZENAMINIUM CHLORIDE", "inchikey": "WJUKLRCLNNXWSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO5.ClH/c1-20-14-6-5-12(9-13(14)19)18-10-11-7-15(21-2)17(23-4)16(8-11)22-3;/h5-9,18-19H,10H2,1-4H3;1H", "smiles": "Cl.COc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3452341, "pref_name": "2-(5-(4-(TOSYLOXY)PHENY1)-1H-TETRAZOL-L-YL)BENZOICACID", "inchikey": "TVNYMKJIQQEFBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O5S/c1-14-6-12-17(13-7-14)31(28,29)30-16-10-8-15(9-11-16)20-22-23-24-25(20)19-5-3-2-4-18(19)21(26)27/h2-13H,1H3,(H,26,27)", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)c3nnnn3c4ccccc4C(=O)O"}, {"compound_id": 3192962, "pref_name": "[3S-(3A,5A,8A)]-1-METHYL-1-(1,2,3,4,5,6,7,8-OCTAHYDRO-3,8-DIMETHYLAZULEN-5-YL)ETHYL PHENYLACETATE", "inchikey": "UTINEQJTEXCBGS-UHFFFAOYSA-N", "inchi": "InChI=1/C23H32O2/c1-16-10-12-19(15-21-17(2)11-13-20(16)21)23(3,4)25-22(24)14-18-8-6-5-7-9-18/h5-9,16-17,19H,10-15H2,1-4H3", "smiles": "O=C(OC(C)(C)C1CC2=C(CCC2C)C(C)CC1)CC=3C=CC=CC3"}, {"compound_id": 3224163, "pref_name": "1-NITRO-2-(4-NITROPHENOXY)BENZENE", "inchikey": "KDIBCWWBNMTRPK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8N2O5/c15-13(16)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)14(17)18/h1-8H", "smiles": "O=[N+]([O-])C1=CC=C(OC=2C=CC=CC2[N+](=O)[O-])C=C1"}, {"compound_id": 3438411, "pref_name": "(S)-DIMETHYL 2-((2E,4E)-5-(BENZO[D][1,3]DIOXOL-5-YL)PENTA-2,4-DIENAMIDO)SUCCINATE", "inchikey": "UAJYNOZQOBNTJI-XNCQCXSQSA-N", "inchi": "InChI=1S/C18H19NO7/c1-23-17(21)10-13(18(22)24-2)19-16(20)6-4-3-5-12-7-8-14-15(9-12)26-11-25-14/h3-9,13H,10-11H2,1-2H3,(H,19,20)/b5-3+,6-4+/t13-/m0/s1", "smiles": "COC(=O)C[C@H](NC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1)C(=O)OC"}, {"compound_id": 3259889, "pref_name": "DICAPRYLYL ETHER", "inchikey": "NKJOXAZJBOMXID-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCOCCCCCCCC"}, {"compound_id": 3194448, "pref_name": "METHYL 6-CHLOROHEXANOATE", "inchikey": "RZYHYFOTLPEKJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13ClO2/c1-10-7(9)5-3-2-4-6-8/h2-6H2,1H3", "smiles": "COC(=O)CCCCCCl"}, {"compound_id": 2320422, "pref_name": "NS-2359", "inchikey": "PGYDXVBZYKQYCS-VPWBDBDCSA-N", "inchi": "InChI=1S/C16H21Cl2NO/c1-19-11-4-6-16(19)13(9-20-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,11-13,16H,4,6,8-9H2,1-2H3/t11-,12+,13+,16+/m0/s1", "smiles": "COC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C"}, {"compound_id": 3261110, "pref_name": "ALOXISTATIN", "inchikey": "SRVFFFJZQVENJC-IHRRRGAJSA-N", "inchi": "InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1", "smiles": "CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C"}, {"compound_id": 3221796, "pref_name": "CARBONYLBIS[[(2-PHENYL-1H-IMIDAZOLE-1-YL)CARBONYL]BENZOIC ACID", "inchikey": "WTHIQILJEIBYQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O3/c20-16(13-6-8-14(9-7-13)17(21)22)19-11-10-18-15(19)12-4-2-1-3-5-12/h1-11H,(H,21,22)", "smiles": "OC(=O)c1ccc(cc1)C(=O)n2ccnc2c3ccccc3"}, {"compound_id": 2322009, "pref_name": "BICYCLOL", "inchikey": "KXMTXZACPVCDMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3", "smiles": "COC(=O)c1cc(OC)c2c(c1-c1c(CO)cc(OC)c3c1OCO3)OCO2"}, {"compound_id": 3252894, "pref_name": "1-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YL)PROPAN-1-ONE HYDROCHLORIDE", "inchikey": "WYQBWHKVARJNDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10Cl2N2O.ClH/c1-8(16-5-4-15-7-16)12(17)10-3-2-9(13)6-11(10)14;/h2-8H,1H3;1H", "smiles": "Cl.O=C(C1=CC=C(Cl)C=C1Cl)C(N2C=NC=C2)C"}, {"compound_id": 3234003, "pref_name": "BENZENE, (2,2-DIMETHOXYETHOXY)-", "inchikey": "QHMTZLHLQBIYJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-11-10(12-2)8-13-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3", "smiles": "COC(COc1ccccc1)OC"}, {"compound_id": 3452153, "pref_name": "(S)-2-(4-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-2H-PYRAN-2-CARBOXYLIC ACID", "inchikey": "CBAPCEBKWQCANY-RUZDIDTESA-N", "inchi": "InChI=1S/C25H23NO5/c1-18-22(26-23(31-18)20-7-3-2-4-8-20)13-16-29-21-11-9-19(10-12-21)17-25(24(27)28)14-5-6-15-30-25/h2-12,14-15H,13,16-17H2,1H3,(H,27,28)/t25-/m1/s1", "smiles": "Cc1oc(nc1CCOc2ccc(C[C@@]3(OC=CC=C3)C(=O)O)cc2)c4ccccc4"}, {"compound_id": 3199225, "pref_name": "1-[4-HYDROXY-3-(METHYLTHIO)PHENYL]ETHAN-1-ONE", "inchikey": "YEKMPDIPAODYPH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O2S/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3", "smiles": "O=C(C1=CC=C(O)C(SC)=C1)C"}, {"compound_id": 3459913, "pref_name": "2-AMINO-7,7-BIS(2-BROMOETHYL)-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-3-CARBONITRILE", "inchikey": "DBBQTIGOFHPPSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Br2N3O3/c22-7-5-20(6-8-23)9-15(27)17-16(10-20)29-18(25)13(11-24)21(17)12-3-1-2-4-14(12)26-19(21)28/h1-4H,5-10,25H2,(H,26,28)", "smiles": "NC1=C(C#N)C2(C(=O)Nc3ccccc23)C4=C(CC(CCBr)(CCBr)CC4=O)O1"}, {"compound_id": 2126688, "pref_name": "FEDOVAPAGON", "inchikey": "RUOLFWZIFNQQGH-DEOSSOPVSA-N", "inchi": "InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1", "smiles": "Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C"}, {"compound_id": 3220833, "pref_name": "3,4-DIHYDRO-5-HYDROXY-(1H)-ISOQUINOLINE-2-CARBALDEHYDE", "inchikey": "REHVPMWAQZHMID-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c12-7-11-5-4-9-8(6-11)2-1-3-10(9)13/h1-3,7,13H,4-6H2", "smiles": "Oc1cccc2c1CCN(C2)C=O"}, {"compound_id": 2123772, "pref_name": "DROXIDOPA", "inchikey": "QXWYKJLNLSIPIN-JGVFFNPUSA-N", "inchi": "InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1", "smiles": "N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1"}, {"compound_id": 3456349, "pref_name": "1-[[1-(BENZOTHIAZOL-2-YL)-1-METHYL]ETHYL]-4-METHYL-3-PHENYL-3-PYRROLIN-2-ONE", "inchikey": "BVTGQXHJDPSMEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2OS/c1-14-13-23(19(24)18(14)15-9-5-4-6-10-15)21(2,3)20-22-16-11-7-8-12-17(16)25-20/h4-12H,13H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccccc4"}, {"compound_id": 3233851, "pref_name": "1-(BENZYL)-2-(NITROMETHYLENE)PYRROLIDINE", "inchikey": "QGRRJDFZPVWRGG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14N2O2/c15-14(16)10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2", "smiles": "O=[N+]([O-])C=C1N(CC=2C=CC=CC2)CCC1"}, {"compound_id": 3251928, "pref_name": "HEXANOIC ACID, 3-MERCAPTOHEXYL ESTER", "inchikey": "KVXKOWZLYWBURN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3", "smiles": "CCCCCC(=O)OCCC(S)CCC"}, {"compound_id": 3438982, "pref_name": "4-(4-AMINOPHENYL)-6-PHENYL-1,6-DIHYDROPYRIMIDINE-2-THIOL", "inchikey": "JXEVNSASBKTLMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3S/c17-13-8-6-12(7-9-13)15-10-14(18-16(20)19-15)11-4-2-1-3-5-11/h1-10,14H,17H2,(H2,18,19,20)", "smiles": "Nc1ccc(cc1)C2=CC(NC(=N2)S)c3ccccc3"}, {"compound_id": 3215264, "pref_name": "TRIBUTYL(STEAROYLOXY)STANNANE", "inchikey": "GQZXITZWLBSSOI-UHFFFAOYSA-M", "inchi": "InChI=1/C18H36O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3-4-2;/h2-17H2,1H3,(H,19,20);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC30H62O2Sn/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30(31)32-33(27-10-6-2,28-11-7-3)29-12-8-4/h5-29H2,1-4H3", "smiles": "O=C(O[Sn](CCCC)(CCCC)CCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3432198, "pref_name": "N4,N5-DIBENZYL-3-((3-METHOXYPHENYLTHIO)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "XHXKFMOEDRNITE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25N3O4S/c1-33-21-13-8-14-22(15-21)35-18-23-24(26(31)28-16-19-9-4-2-5-10-19)25(34-30-23)27(32)29-17-20-11-6-3-7-12-20/h2-15H,16-18H2,1H3,(H,28,31)(H,29,32)", "smiles": "COc1cccc(SCc2noc(C(=O)NCc3ccccc3)c2C(=O)NCc4ccccc4)c1"}, {"compound_id": 3205634, "pref_name": "A,A,\u00df,\u00df-TETRAFLUORO-M-METHYLPHENETOLE", "inchikey": "LZZXOCVBAKJDOO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8F4O/c1-6-3-2-4-7(5-6)14-9(12,13)8(10)11/h2-5,8H,1H3", "smiles": "FC(F)C(F)(F)OC1=CC=CC(=C1)C"}, {"compound_id": 3443768, "pref_name": "2-(2-NITROBENZYLIDENE)-N-(2-PHENOXYPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "LFSAJXMKZVMDCF-KGENOOAVSA-N", "inchi": "InChI=1S/C20H16N4O4/c25-20(23-21-14-15-8-4-6-12-18(15)24(26)27)22-17-11-5-7-13-19(17)28-16-9-2-1-3-10-16/h1-14H,(H2,22,23,25)/b21-14+", "smiles": "[O-][N+](=O)c1ccccc1\\C=N\\NC(=O)Nc2ccccc2Oc3ccccc3"}, {"compound_id": 3441870, "pref_name": "WKLFKKILKVL-NH2", "inchikey": "AGELPNDANXGLPJ-MEEQHHTLSA-N", "inchi": "InChI=1S/C73H123N17O11/c1-11-47(10)62(73(101)88-59(39-45(6)7)69(97)84-55(31-19-23-35-76)67(95)89-61(46(8)9)72(100)85-57(63(79)91)37-43(2)3)90-68(96)56(32-20-24-36-77)82-65(93)54(30-18-22-34-75)83-71(99)60(40-48-25-13-12-14-26-48)87-70(98)58(38-44(4)5)86-66(94)53(29-17-21-33-74)81-64(92)51(78)41-49-42-80-52-28-16-15-27-50(49)52/h12-16,25-28,42-47,51,53-62,80H,11,17-24,29-41,74-78H2,1-10H3,(H2,79,91)(H,81,92)(H,82,93)(H,83,99)(H,84,97)(H,85,100)(H,86,94)(H,87,98)(H,88,101)(H,89,95)(H,90,96)/t47-,51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 3431495, "pref_name": "GNF-PF-1297 ", "inchikey": "YOHKWEFKBJNRBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3O3/c1-10-16-14-5-3-2-4-13(14)15(19)17(10)11-6-8-12(9-7-11)18(20)21/h2-9H,1H3", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3451601, "pref_name": "N-(4-(2-CHLOROPHENYL)-6-(2,6-DICHLOROQUINOLIN-3-YL)PYRIMIDIN-2-YL)-2-MORPHOLINOACETAMIDE", "inchikey": "OPCDBVXGTPYPKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl3N5O2/c26-16-5-6-20-15(11-16)12-18(24(28)29-20)22-13-21(17-3-1-2-4-19(17)27)30-25(31-22)32-23(34)14-33-7-9-35-10-8-33/h1-6,11-13H,7-10,14H2,(H,30,31,32,34)", "smiles": "Clc1ccc2nc(Cl)c(cc2c1)c3cc(nc(NC(=O)CN4CCOCC4)n3)c5ccccc5Cl"}, {"compound_id": 3451011, "pref_name": "9,21-EPOXYRYANODINE", "inchikey": "BLFWHBSHUQXUKD-HKIOEROGSA-N", "inchi": "InChI=1S/C25H33NO10/c1-12(2)22(31)16(35-14(27)13-6-5-9-26-13)23(32)17(3)10-21(30)18(22,4)25(23,33)24(36-21)15(28)19(11-34-19)7-8-20(17,24)29/h5-6,9,12,15-16,26,28-33H,7-8,10-11H2,1-4H3/t15-,16-,17+,18+,19?,20+,21+,22-,23-,24-,25-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)C7(CC[C@]46O)CO7)[C@@]3(O)[C@]15C"}, {"compound_id": 3207038, "pref_name": "PHOSACETIM", "inchikey": "XIBXUAZIZXDFTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl2N2O2PS/c1-10(17)18-21(22,19-13-6-2-11(15)3-7-13)20-14-8-4-12(16)5-9-14/h2-9H,1H3,(H2,17,18,22)", "smiles": "CC(=NP(=S)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)N"}, {"compound_id": 2128098, "pref_name": "RRX-001", "inchikey": "JODKFOVZURLVTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h1-3H2", "smiles": "O=C(CBr)N1CC([N+](=O)[O-])([N+](=O)[O-])C1"}, {"compound_id": 3208305, "pref_name": "METHYLARBUTIN", "inchikey": "SIXFVXJMCGPTRB-UJPOAAIJSA-N", "smiles": "COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O"}, {"compound_id": 3224576, "pref_name": "PENNOGENIN", "inchikey": "SYYHBUHOUUETMI-WJOMMTHPSA-N", "inchi": "InChI=1S/C27H42O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h5,16-17,19-23,28-29H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1"}, {"compound_id": 3209667, "pref_name": "CIS-2-HEPTYL-CYCLOPROPANECARBOXYLIC ACID", "inchikey": "CEVYHFHDLQMAMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-9-8-10(9)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)", "smiles": "O=C(O)C1CC1CCCCCCC"}, {"compound_id": 2322110, "pref_name": "CEFPIROME", "inchikey": "DKOQGJHPHLTOJR-WHRDSVKCSA-N", "inchi": "InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1"}, {"compound_id": 3433797, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL ETHYL OXALATE", "inchikey": "SDIKYXNCOOZSEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11BrClF3N2O4/c1-2-27-15(25)16(26)28-8-24-13(9-3-5-10(19)6-4-9)11(7-23)12(18)14(24)17(20,21)22/h3-6H,2,8H2,1H3", "smiles": "CCOC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3194887, "pref_name": "HYDROXYMETHYLDIPHENYLSILANE", "inchikey": "CBMQIDZFEYECES-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14OSi/c14-11-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15H,11H2", "smiles": "OC[SiH](C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3221718, "pref_name": "IRON, COMPLEXES WITH DIAZOTIZED 5-AMINO-2-(PHENYLAMINO)BENZENESULFONIC ACID MONOSODIUM SALT COUPLED WITH 4-[(2-HYDROXY-3,5-DINITROPHENYL)AZO]-1,3-BENZENEDIOL, DIAZOTIZED 4-NITROBENZENAMINE AND DIAZOTIZED 3-AMINOBENZENESULFONIC ACID MONOSODIUM SALT", "inchikey": "CRHANLBBEMGBTG-BUHFOSPRSA-N", "inchi": "InChI=1S/C12H8N4O7/c17-7-1-2-8(11(18)5-7)13-14-9-3-6(15(20)21)4-10(12(9)19)16(22)23/h1-4,8,19H,5H2/b14-13+", "smiles": "[Na+].[Na+].[Fe].Nc1ccc(cc1)[N+]([O-])=O.Nc2cccc(c2)[S]([O-])(=O)=O.Nc3ccc(Nc4ccccc4)c(c3)[S]([O-])(=O)=O.OC5=CC(=O)C=CC5=N/Nc6cc(cc(c6O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3218454, "pref_name": "3-AMINO-5-(((2-HYDROXYETHYL)AMINO)CARBONYL)BENZOIC ACID", "inchikey": "RLCNQTMQGDYITJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4/c11-8-4-6(9(14)12-1-2-13)3-7(5-8)10(15)16/h3-5,13H,1-2,11H2,(H,12,14)(H,15,16)", "smiles": "Nc1cc(cc(c1)C(=O)O)C(=O)NCCO"}, {"compound_id": 3241056, "pref_name": "6-CHLOROTHYMOL", "inchikey": "KFZXVMNBUMVKLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3", "smiles": "CC(C)c1cc(Cl)c(C)cc1O"}, {"compound_id": 3219184, "pref_name": "DIALIFOR", "inchikey": "MUMQYXACQUZOFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3", "smiles": "CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O"}, {"compound_id": 3437813, "pref_name": "DI-TERT-BUTYL 2,6-DIMETHYL-4-(2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "INUDZEACQKDNLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N4O4S/c1-16-20(23(32)34-26(3,4)5)22(21(17(2)29-16)24(33)35-27(6,7)8)19-15-28-25(36-9)31(19)30-18-13-11-10-12-14-18/h10-15,22,29-30H,1-9H3", "smiles": "CSc1ncc(C2C(=C(C)NC(=C2C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C)n1Nc3ccccc3"}, {"compound_id": 3219978, "pref_name": "5-BROMO-7-IODOQUINOLIN-8-OL", "inchikey": "IMYWOQVNTHOMNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5BrINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H", "smiles": "Oc1c2ncccc2c(Br)cc1I"}, {"compound_id": 3258045, "pref_name": "3-[4-(OCTADECYLTHIO)PHENYL]-6-([1,1'-BIPHENYL]-4-YL)-2,5 DIHYDROPYRROLO[3,4-C]PYRROLE-1,4-DIONE", "inchikey": "NYJLYPLYQOSAOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H52N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-47-36-29-27-35(28-30-36)40-38-37(41(45)44-40)39(43-42(38)46)34-25-23-33(24-26-34)32-21-18-17-19-22-32/h17-19,21-30H,2-16,20,31H2,1H3,(H,43,46)(H,44,45)", "smiles": "CCCCCCCCCCCCCCCCCCSC1=CC=C(C=C1)C1=C2C(=O)NC(=C2C(=O)N1)C1=CC=C(C=C1)C1=CC=CC=C1"}, {"compound_id": 3454298, "pref_name": "9-CARBOXY-4-(HYDROXYIMINO)NONAN-3-AMINIUM CHLORIDE", "inchikey": "OJIVIEKEDLAGJD-NBYYMMLRSA-N", "inchi": "InChI=1S/C10H20N2O3.ClH/c1-2-8(11)9(12-15)6-4-3-5-7-10(13)14;/h8,15H,2-7,11H2,1H3,(H,13,14);1H/b12-9+;", "smiles": "Cl.CCC(N)\\C(=N\\O)\\CCCCCC(=O)O"}, {"compound_id": 3453355, "pref_name": "2-CHLORO-N-(2-CHLORO-4-NITROPHENYL)-5-(TRIFLUOROMETHYL)BENZENESULFONAMIDE", "inchikey": "HYOCOKLORFSRQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2F3N2O4S/c14-9-3-1-7(13(16,17)18)5-12(9)25(23,24)19-11-4-2-8(20(21)22)6-10(11)15/h1-6,19H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2cc(ccc2Cl)C(F)(F)F)c(Cl)c1"}, {"compound_id": 3437259, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3,5-DIMETHYL-4-(4''-METHYLPHENYLAZO)PYRAZOLE", "inchikey": "RYSLNSFCPQAJSS-QURGRASLSA-N", "inchi": "InChI=1S/C18H14ClN5OS/c1-10-3-6-13(7-4-10)21-22-16-11(2)23-24(17(16)25)18-20-14-8-5-12(19)9-15(14)26-18/h3-9,25H,1-2H3/b22-21+", "smiles": "Cc1ccc(cc1)N=Nc2c(C)nn(c2O)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3446828, "pref_name": "DODECANOIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER", "inchikey": "ZPMKLQNBPUBHTH-HWRCDAILSA-N", "inchi": "InChI=1S/C38H42N2O7/c1-3-4-5-6-7-8-9-10-11-16-33(41)47-37-25-20-31-30(45-22-46-31)19-24(25)34(35-26(37)21-44-38(35)42)23-17-29-36(32(18-23)43-2)40-28-15-13-12-14-27(28)39-29/h12-15,17-20,26,34-35,37H,3-11,16,21-22H2,1-2H3/t26-,34+,35-,37+/m0/s1", "smiles": "CCCCCCCCCCCC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c4nc5ccccc5nc4c3)c6cc7OCOc7cc16"}, {"compound_id": 3251611, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXATETRAPENTACONTAN-1-OL", "inchikey": "PPMWSSPEDSJIAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H82O15/c1-3-5-7-9-11-41-13-15-43-17-19-45-21-23-47-25-27-49-29-31-51-33-35-53-37-39-55-40-38-54-36-34-52-32-30-50-28-26-48-24-22-46-20-18-44-16-14-42-12-10-8-6-4-2/h3-40H2,1-2H3", "smiles": "CCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC"}, {"compound_id": 3215828, "pref_name": "DISODIUM P,P'-(2,3-DIHYDRO-2-OXO-1H-IMIDAZOLE-4,5-DIYL)BIS(BENZENESULPHONATE)", "inchikey": "APSHMRVPXPERJJ-UHFFFAOYSA-L", "inchi": "InChI=1/C15H12N2O7S2.2Na/c18-15-16-13(9-1-5-11(6-2-9)25(19,20)21)14(17-15)10-3-7-12(8-4-10)26(22,23)24;;/h1-8H,(H2,16,17,18)(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2/rC15H10N2Na2O7S2/c18-25-27(21,22)11-5-1-9(2-6-11)13-14(17-15(20)16-13)10-3-7-12(8-4-10)28(23,24)26-19/h1-8H,(H2,16,17,20)", "smiles": "[Na]OS(=O)(=O)c1ccc(cc1)C2=C(NC(=O)N2)c3ccc(cc3)S(=O)(=O)O[Na]"}, {"compound_id": 3213587, "pref_name": "5-{3-TERT-BUTYL-1-[(3-METHYLPHENYL)METHYL]-1H-PYRAZOL-5-YL}-1,3,4-OXADIAZOLE-2(3H)-THIONE", "inchikey": "UEICSZSCEGYIDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4OS/c1-11-6-5-7-12(8-11)10-21-13(15-18-19-16(23)22-15)9-14(20-21)17(2,3)4/h5-9H,10H2,1-4H3,(H,19,23)", "smiles": "CC1=CC(=CC=C1)CN2C(=CC(=N2)C(C)(C)C)C3=NNC(=S)O3"}, {"compound_id": 3200318, "pref_name": "METHYL TRICLOSAN", "inchikey": "NLYDHBBTVWMLFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl3O2/c1-17-13-7-9(15)3-5-12(13)18-11-4-2-8(14)6-10(11)16/h2-7H,1H3", "smiles": "COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3232597, "pref_name": "N,N'-((2,2-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYL)BIS(OXYMETHYLENE))BIS(ACRYLAMIDE)", "inchikey": "QFNMALAPRQGEBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N2O6/c1-3-11(18)14-9-20-7-13(5-16,6-17)8-21-10-15-12(19)4-2/h3-4,16-17H,1-2,5-10H2,(H,14,18)(H,15,19)", "smiles": "OCC(CO)(COCNC(=O)C=C)COCNC(=O)C=C"}, {"compound_id": 3206794, "pref_name": "ETHYL 5-HYDROXY-1H-INDOLE-2-CARBOXYLATE", "inchikey": "WANAXLMRGYGCPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO3/c1-2-15-11(14)10-6-7-5-8(13)3-4-9(7)12-10/h3-6,12-13H,2H2,1H3", "smiles": "CCOC(=O)c1cc2c([nH]1)ccc(O)c2"}, {"compound_id": 3454376, "pref_name": "N-ETHYL-4-PHENYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "VMZTUVGIBMZTBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11Cl3N4/c1-2-16-11-18-9(8-6-4-3-5-7-8)17-10(19-11)12(13,14)15/h3-7H,2H2,1H3,(H,16,17,18,19)", "smiles": "CCNc1nc(nc(n1)C(Cl)(Cl)Cl)c2ccccc2"}, {"compound_id": 3223956, "pref_name": "5,6-DIHYDRO-4,5-DIMETHYL-2-(2-METHYL-1-PROPENYL)-2H-PYRAN", "inchikey": "WGEIRZDNNHZMRY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-8(2)5-11-6-9(3)10(4)7-12-11/h5-6,10-11H,7H2,1-4H3", "smiles": "O1CC(C(=CC1C=C(C)C)C)C"}, {"compound_id": 3446687, "pref_name": "7-(2,4-DICHLOROBENZOYLOXY)COUMARIN", "inchikey": "OAAGNVBDLHBTPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl2O4/c17-10-3-5-12(13(18)7-10)16(20)21-11-4-1-9-2-6-15(19)22-14(9)8-11/h1-8H", "smiles": "Clc1ccc(C(=O)Oc2ccc3C=CC(=O)Oc3c2)c(Cl)c1"}, {"compound_id": 3260103, "pref_name": "DIMETHYLAMINOACETONITRILE", "inchikey": "PLXBWEPPAAQASG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3", "smiles": "CN(C)CC#N"}, {"compound_id": 3213900, "pref_name": "NICKEL DICYANIDE", "inchikey": "NLEUXPOVZGDKJI-UHFFFAOYSA-N", "inchi": "InChI=1/2CN.Ni/c2*1-2;/q2*-1;+2", "smiles": "[Ni+2].[C-]#N.[C-]#N"}, {"compound_id": 3432831, "pref_name": "3,3'-((9H-FLUOREN-2-YL)METHYLENE)BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "ISHMDZQJPXVGLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H20O6/c33-29-22-9-3-5-11-24(22)37-31(35)27(29)26(28-30(34)23-10-4-6-12-25(23)38-32(28)36)18-13-14-21-19(16-18)15-17-7-1-2-8-20(17)21/h1-14,16,26,33-34H,15H2", "smiles": "OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4ccc5c(Cc6ccccc56)c4)C(=O)Oc7ccccc17"}, {"compound_id": 3427138, "pref_name": "2-(1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-1H-BENZO[D]IMIDAZOL-7-YL)ACETIC ACID ", "inchikey": "IBWIQETZJNZLNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N6O2/c1-2-3-11-24-28-23-10-6-7-20(16-25(34)35)26(23)33(24)17-18-12-14-19(15-13-18)21-8-4-5-9-22(21)27-29-31-32-30-27/h4-10,12-15H,2-3,11,16-17H2,1H3,(H,34,35)(H,29,30,31,32)", "smiles": "CCCCc1nc2cccc(CC(=O)O)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 2320912, "pref_name": "LURTOTECAN", "inchikey": "RVFGKBWWUQOIOU-NDEPHWFRSA-N", "inchi": "InChI=1S/C28H30N4O6/c1-3-28(35)20-11-22-25-18(14-32(22)26(33)19(20)15-38-27(28)34)17(13-31-6-4-30(2)5-7-31)16-10-23-24(12-21(16)29-25)37-9-8-36-23/h10-12,35H,3-9,13-15H2,1-2H3/t28-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3"}, {"compound_id": 3204115, "pref_name": "(E)-3-HEXENYL (2Z,4Z)-2,4-DECADIENOATE", "inchikey": "GDCDHOABPPVBLT-DBQLZJNWSA-N", "inchi": "InChI=1/C16H26O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h6,8,10-12,14H,3-5,7,9,13,15H2,1-2H3", "smiles": "O=C(OCCC=CCC)C=CC=CCCCCC"}, {"compound_id": 3205379, "pref_name": "4-METHYLUMBELLIFERYL GLUCURONIDE", "inchikey": "ARQXEQLMMNGFDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)", "smiles": "Cc1cc(=O)oc2cc(OC3OC(C(O)C(O)C3O)C(O)=O)ccc12"}, {"compound_id": 3200361, "pref_name": "4-FLUOROTOLUENE", "inchikey": "WRWPPGUCZBJXKX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7F/c1-6-2-4-7(8)5-3-6/h2-5H,1H3", "smiles": "FC1=CC=C(C=C1)C"}, {"compound_id": 3197540, "pref_name": "DELVOMYCIN", "inchikey": "HMSYAPGFKGSXAJ-PAHGNTJYSA-N", "inchi": "InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9-,14-12+,17-16+,20-15+,21-13+,25-18+,26-19+/t27-,28-,30-,31+,34+,35+,36-,37+,38+,39-,43-/m1/s1", "smiles": "CC[C@H](C(=O)NC/C=C/C=C(C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(C)/C(=O)c2c(=O)cc[nH]c2O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)/C=C/C=CC)(C)C)O)O)O"}, {"compound_id": 3431884, "pref_name": "CIS-N-(4-(4-AMINO-1-(4-(4-(3-METHOXYPROPYL)PIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "SGQJPPQXKVUHGS-PSWAGMNNSA-N", "inchi": "InChI=1S/C32H38ClN9O2/c1-43-19-3-14-40-15-17-41(18-16-40)23-10-12-24(13-11-23)42-31-27(30(34)35-20-36-31)28(39-42)21-6-8-22(9-7-21)37-32-38-26-5-2-4-25(33)29(26)44-32/h2,4-9,20,23-24H,3,10-19H2,1H3,(H,37,38)(H2,34,35,36)/t23-,24+", "smiles": "COCCCN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)cc4)c7c(N)ncnc37"}, {"compound_id": 3235398, "pref_name": "PICONOL", "inchikey": "SHNUBALDGXWUJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2", "smiles": "OCc1ncccc1"}, {"compound_id": 3235053, "pref_name": "7(S),20(R)-DIHYDROXY-16(R)-METHYL-10-PHENYL-24-OXA[14]CYTOCHALASA-6(12),13(E)-DIENE-1,23-DIONE", "inchikey": "WIULKAASLBZREV-UHFFFAOYSA-N", "inchi": "InChI=1/C29H39NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,22-24,26-27,31,33H,3,7,9-10,13,15-17H2,1-2H3,(H,30,34)", "smiles": "O=C1OC23C(=O)NC(CC=4C=CC=CC4)C3C(C(=C)C(O)C2C=CCC(C)CCCC(O)CC1)C"}, {"compound_id": 3429700, "pref_name": "(E)-3-(4-(METHYLTHIO)PHENYL)-1-PHENYLPROP-2-EN-1-ONE ", "inchikey": "COMMOHWAHKXFGL-FMIVXFBMSA-N", "inchi": "InChI=1S/C16H14OS/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-9+", "smiles": "CSc1ccc(\\C=C\\C(=O)c2ccccc2)cc1"}, {"compound_id": 3440751, "pref_name": "PYRIDIN-3-YLMETHYL TRIHYDROGEN DIPHOSPHATE", "inchikey": "ZGCXLEIPHNIRMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-2-1-3-7-4-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)", "smiles": "OP(=O)(O)OP(=O)(O)OCc1cccnc1"}, {"compound_id": 3229922, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, DIOCTYL ESTER (DIOCTYLMALEATE)", "inchikey": "TVWTZAGVNBPXHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3", "smiles": "CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC"}, {"compound_id": 3449573, "pref_name": "N,N'-(3,3'-(PROPANE-1,3-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "IMVHHLBCVJNKCV-CRYYDKFDSA-N", "inchi": "InChI=1S/C21H24Cl2N10O4/c22-18-4-2-16(12-24-18)14-30-10-8-28(20(30)26-32(34)35)6-1-7-29-9-11-31(21(29)27-33(36)37)15-17-3-5-19(23)25-13-17/h2-5,12-13H,1,6-11,14-15H2/b26-20+,27-21+", "smiles": "[O-][N+](=O)\\N=C\\1/N(CCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3257034, "pref_name": "TRIIODOTHYRONINE (T3)", "inchikey": "AUYYCJSJGJYCDS-LBPRGKRZSA-N", "smiles": "C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O"}, {"compound_id": 3197358, "pref_name": "METHIONAL DIETHYL ACETAL", "inchikey": "FKAZTVDSOBDTFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2S/c1-4-9-8(10-5-2)6-7-11-3/h8H,4-7H2,1-3H3", "smiles": "CCOC(CCSC)OCC"}, {"compound_id": 3214741, "pref_name": "2,3-DIHYDRO-1,4-BENZODIOXIN-6-CARBALDEHYDE", "inchikey": "CWKXDPPQCVWXAG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2", "smiles": "O=CC1=CC=C2OCCOC2=C1"}, {"compound_id": 3452042, "pref_name": "1-{2,4-DIMETHOXY-5-[3-(3-METHOXYPHENYL)-2-PROPENOYL]PHENYL}-3-(3-METHOXYPHENYL)-2-PROPEN-1-ONE", "inchikey": "RTSODWNGQWDWEZ-PHEQNACWSA-N", "inchi": "InChI=1S/C28H26O6/c1-31-21-9-5-7-19(15-21)11-13-25(29)23-17-24(28(34-4)18-27(23)33-3)26(30)14-12-20-8-6-10-22(16-20)32-2/h5-18H,1-4H3/b13-11+,14-12+", "smiles": "COc1cccc(\\C=C\\C(=O)c2cc(C(=O)\\C=C\\c3cccc(OC)c3)c(OC)cc2OC)c1"}, {"compound_id": 3246420, "pref_name": "ACETAMIDE, N-[2-[(2,6-DIBROMO-4-NITROPHENYL)AZO]-5-[[2-(2-ETHOXYETHOXY)ETHYL]ETHYLAMINO]PHENYL]-", "inchikey": "LGKOFTCGDOTCJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27Br2N5O5/c1-4-28(8-9-34-11-10-33-5-2)16-6-7-20(21(14-16)25-15(3)30)26-27-22-18(23)12-17(29(31)32)13-19(22)24/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,25,30)/b27-26+", "smiles": "CCOCCOCCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Br)cc(cc1Br)[N+](=O)[O-]"}, {"compound_id": 3243690, "pref_name": "PENTANE-1,5-DIYL BIS(3-BROMOPROPIONATE)", "inchikey": "XFUTVHAXMLALRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18Br2O4/c12-6-4-10(14)16-8-2-1-3-9-17-11(15)5-7-13/h1-9H2", "smiles": "BrCCC(=O)OCCCCCOC(=O)CCBr"}, {"compound_id": 3446549, "pref_name": "3-CHLORO-N-(3-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "AJGDYHHWTMDMEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H7Cl2F9N4O5/c21-10-3-7(18(23,24)25)1-2-13(10)40-16-9(20(29,30)31)5-12(34(36)37)14(15(16)35(38)39)33-17-11(22)4-8(6-32-17)19(26,27)28/h1-6H,(H,32,33)", "smiles": "[O-][N+](=O)c1cc(c(Oc2ccc(cc2Cl)C(F)(F)F)c(c1Nc3ncc(cc3Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3459154, "pref_name": "4-((5-CHLORO-2-PHENYL-1H-INDOL-3-YL)(1HINDOL-3-YL)METHYL)-3-METHYL-1H-PYRAZOL-5(4H)-ONE", "inchikey": "HCDWHENVAZKSOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21ClN4O/c1-15-23(27(33)32-31-15)24(20-14-29-21-10-6-5-9-18(20)21)25-19-13-17(28)11-12-22(19)30-26(25)16-7-3-2-4-8-16/h2-14,23-24,29-30H,1H3,(H,32,33)", "smiles": "CC1=NNC(=O)C1C(c2c[nH]c3ccccc23)c4c([nH]c5ccc(Cl)cc45)c6ccccc6"}, {"compound_id": 3432536, "pref_name": "2-(4-CHLOROPHENYL)-5-(5-METHYL-3-(4-NITROPHENYL)-4,5-DIHYDROISOXAZOL-5-YL)-1,3,4-OXADIAZOLE ", "inchikey": "LEDAUVNBKIUBHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN4O4/c1-18(17-21-20-16(26-17)12-2-6-13(19)7-3-12)10-15(22-27-18)11-4-8-14(9-5-11)23(24)25/h2-9H,10H2,1H3", "smiles": "CC1(CC(=NO1)c2ccc(cc2)[N+](=O)[O-])c3oc(nn3)c4ccc(Cl)cc4"}, {"compound_id": 3247388, "pref_name": "5-FLUORO-5,7,7-TRIS(TRIFLUOROMETHYL)-6-(2,2,2-TRIFLUORO-1-(TRIFLUOROMETHYL)ETHYLIDENE)-1,4-DIOXEPANE", "inchikey": "GSGMLVXKSLFVQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H4F16O2/c12-6(11(25,26)27)3(4(7(13,14)15)8(16,17)18)5(9(19,20)21,10(22,23)24)28-1-2-29-6/h1-2H2", "smiles": "FC(F)(F)C(=C1C(F)(OCCOC1(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3253856, "pref_name": "ACETAMIDE, N-(2-AMINO-4-NITROPHENYL)-", "inchikey": "OSPPRBGGVRKEJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O3/c1-5(12)10-8-3-2-6(11(13)14)4-7(8)9/h2-4H,9H2,1H3,(H,10,12)", "smiles": "CC(=O)Nc1ccc(cc1N)[N+](=O)[O-]"}, {"compound_id": 3240841, "pref_name": "5-CHLORO-2-[2-[4-(DIMETHYLAMINO)PHENYL]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM CHLORIDE", "inchikey": "ASOVORFALUQZRZ-UHFFFAOYSA-M", "inchi": "InChI=1/C21H24ClN2.ClH/c1-21(2)18-14-16(22)9-12-19(18)24(5)20(21)13-8-15-6-10-17(11-7-15)23(3)4;/h6-14H,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC=1C=CC2=C(C1)C(C(C=CC3=CC=C(C=C3)N(C)C)=[N+]2C)(C)C"}, {"compound_id": 3250549, "pref_name": "2-HYDROXYCYCLOHEXAN-1-ONE", "inchikey": "ODZTXUXIYGJLMC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2", "smiles": "O=C1CCCCC1O"}, {"compound_id": 2320199, "pref_name": "POTASH, SULFURATED", "inchikey": "PFSBHPPVZHPSCB-UHFFFAOYSA-L", "inchi": "InChI=1S/4K.H2O3S2.S/c;;;;1-5(2,3)4;/h;;;;(H2,1,2,3,4);/q;;2*+1;;/p-2", "smiles": "O=S([O-])([O-])=S.[K+].[K+].[K]S[K]"}, {"compound_id": 3454579, "pref_name": "DIDECYLDIMETHYLAMMONIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "QATORPWGMHIFSU-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H48N.C8H6Cl2O3/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h5-22H2,1-4H3;1-3H,4H2,(H,11,12)/q+1;/p-1", "smiles": "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[O-]C(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3205146, "pref_name": "DISODIUM 1-AMINO-4-[[2-[[[4-CHLORO-6-(2-METHOXYETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]METHYL]-4-METHYL-6-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "PICWZTBMIQPVRH-UHFFFAOYSA-L", "inchi": "InChI=1/C28H25ClN6O10S2.2Na/c1-13-9-14(12-31-27-33-26(29)34-28(35-27)45-8-7-44-2)23(19(10-13)47(41,42)43)32-17-11-18(46(38,39)40)22(30)21-20(17)24(36)15-5-3-4-6-16(15)25(21)37;;/h3-6,9-11,32H,7-8,12,30H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,31,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC=4C(=CC(=CC4S(=O)(=O)[O-])C)CNC=5N=C(Cl)N=C(N5)OCCOC"}, {"compound_id": 3249716, "pref_name": "4-(ACETYLAMINO)-5-CHLORO-N-[2-(DIETHYLAMINO)ETHYL]-2-METHOXYBENZAMIDE", "inchikey": "CUDFIXBYMDJBQT-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24ClN3O3/c1-5-20(6-2)8-7-18-16(22)12-9-13(17)14(19-11(3)21)10-15(12)23-4/h9-10H,5-8H2,1-4H3,(H,18,22)(H,19,21)", "smiles": "O=C(NCCN(CC)CC)C1=CC(Cl)=C(C=C1OC)NC(=O)C"}, {"compound_id": 3449083, "pref_name": "Z-3,6-EPIDIOXY-1-METHYL-4-ISOPROPYLCYCLOHEXENE", "inchikey": "PAGUSKCEKZOQHZ-OPRDCNLKSA-N", "inchi": "InChI=1S/C10H16O2/c1-6(2)8-5-9-7(3)4-10(8)12-11-9/h4,6,8-10H,5H2,1-3H3/t8-,9-,10-/m1/s1", "smiles": "CC(C)[C@H]1C[C@H]2OO[C@@H]1C=C2C"}, {"compound_id": 3229680, "pref_name": "ETHYL 2,4,5-TRIFLUOROBENZOYLACETATE", "inchikey": "OTCJYVJORKMTHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9F3O3/c1-2-17-11(16)5-10(15)6-3-8(13)9(14)4-7(6)12/h3-4H,2,5H2,1H3", "smiles": "CCOC(=O)CC(=O)c1cc(F)c(F)cc1F"}, {"compound_id": 3212655, "pref_name": "T-2 TOXIN", "inchikey": "BXFOFFBJRFZBQZ-QYWOHJEZSA-N", "inchi": "InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1", "smiles": "CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C"}, {"compound_id": 3437372, "pref_name": "3-[2-(4-CHLORO-PHENYLAMINO)-ETHYL]-5,5-DIPHENYL-IMIDAZOLIDINE-2,4-DIONE", "inchikey": "VXOCQGSGLITGJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20ClN3O2/c24-19-11-13-20(14-12-19)25-15-16-27-21(28)23(26-22(27)29,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,25H,15-16H2,(H,26,29)", "smiles": "Clc1ccc(NCCN2C(=O)NC(C2=O)(c3ccccc3)c4ccccc4)cc1"}, {"compound_id": 2126303, "pref_name": "CODEINE PHOSPHATE", "inchikey": "JPGKFBXFEQWCAI-CCLYOLAMSA-N", "inchi": "InChI=1S/C18H21NO3.H3O4P.H2O/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-5(2,3)4;/h3-6,11-13,17,20H,7-9H2,1-2H3;(H3,1,2,3,4);1H2/t11-,12+,13-,17-,18-;;/m0../s1", "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O.O=P(O)(O)O"}, {"compound_id": 3457296, "pref_name": "2-METHOXY-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "QOIVYTBTANOGEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5O5S/c1-22-9-6-4-5-7-11(9)25(20,21)18-13-16-12-10(23-2)8-15-14(24-3)19(12)17-13/h4-8H,1-3H3,(H,17,18)", "smiles": "COc1ccccc1S(=O)(=O)Nc2nc3c(OC)cnc(OC)n3n2"}, {"compound_id": 3251125, "pref_name": "2,2,2-TRIFLUOROETHYL PERFLUOROBUTANESULFONATE", "inchikey": "KJGYBFLEIPDFNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2F12O3S/c7-2(8,9)1-21-22(19,20)6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2", "smiles": "FC(F)(F)COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3214730, "pref_name": "EMODIN GLUCOSIDE", "inchikey": "ZXXFEBMBNPRRSI-DPEQZQOSSA-N", "inchi": "InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20+,21-/m1/s1", "smiles": "Cc1cc2c(c(c1)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)c4c(cc(cc4O)O)C2=O"}, {"compound_id": 3259215, "pref_name": "2-PHENYL-5-PROPYLPYRAZINE", "inchikey": "LEOYBBISWJJHQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2/c1-2-6-12-9-15-13(10-14-12)11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3", "smiles": "CCCc1ncc(nc1)c1ccccc1"}, {"compound_id": 3440120, "pref_name": "7-O-COUMARINYL UNDEC-10-ENOATE", "inchikey": "DWAZFLAWPNFUKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O4/c1-2-3-4-5-6-7-8-9-10-19(21)23-17-13-11-16-12-14-20(22)24-18(16)15-17/h2,11-15H,1,3-10H2", "smiles": "C=CCCCCCCCCC(=O)Oc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3257289, "pref_name": "4-AMINO-N-(2-METHYLQUINOLIN-8-YL)BENZENESULFONAMIDE", "inchikey": "KNNBCKCRMMYSKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O2S/c1-11-5-6-12-3-2-4-15(16(12)18-11)19-22(20,21)14-9-7-13(17)8-10-14/h2-10,19H,17H2,1H3", "smiles": "CC1=NC2=C(C=CC=C2NS(=O)(=O)C3=CC=C(C=C3)N)C=C1"}, {"compound_id": 3459987, "pref_name": "(2Z,4Z)-N-(2-CHLOROPHENYL)-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "YLMSXUHUWLBXPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN4S/c1-11-5-4-6-12-9-13-10-20-23-18(24-17(13)22-16(11)12)21-15-8-3-2-7-14(15)19/h2-10H,1H3,(H,21,23)", "smiles": "Cc1cccc2cc3C=NN=C(Nc4ccccc4Cl)Sc3nc12"}, {"compound_id": 3254387, "pref_name": "HEPT-6-ENOIC ACID", "inchikey": "RWNJOXUVHRXHSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)", "smiles": "OC(=O)CCCCC=C"}, {"compound_id": 3445642, "pref_name": "5-PHENYL-1,5-DIHYDRO-2H-CHROMENO[2,3-D]PYRIMIDINE-2,4(3H)-DITHIONE", "inchikey": "LLXRQHKLENDQRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2OS2/c21-16-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)20-15(14)18-17(22)19-16/h1-9,13H,(H2,18,19,21,22)", "smiles": "S=C1NC2=C(C(c3ccccc3)c4ccccc4O2)C(=S)N1"}, {"compound_id": 3219567, "pref_name": "ASPIDININ", "inchikey": "MCZBLHFHWQZZGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O7/c1-5-7-11-9-15(23)12(20(27)28-11)10-13-17(24)16(14(22)8-6-2)19(26)21(3,4)18(13)25/h9,12,24-25H,5-8,10H2,1-4H3", "smiles": "CCCC1=CC(=O)C(C(=O)O1)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O"}, {"compound_id": 3197125, "pref_name": "1-(METHYLTHIO)PENTAN-3-ONE", "inchikey": "LEZZIANNWFYCND-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3", "smiles": "CCC(=O)CCSC"}, {"compound_id": 3212616, "pref_name": "2H-FURO[2,3-H]-1-BENZOPYRAN-2-ONE, 5-METHOXY-", "inchikey": "AJSPSRWWZBBIOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3", "smiles": "COC1=C2C=CC(=O)OC2=C2C=COC2=C1"}, {"compound_id": 2123272, "pref_name": "CALCIPOTRIENE", "inchikey": "LWQQLNNNIPYSNX-UROSTWAQSA-N", "inchi": "InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O"}, {"compound_id": 3225651, "pref_name": "2-OXO-2H-1-BENZOPYRAN-6-SULPHONIC ACID", "inchikey": "SXOYTVCGDVNJOF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6O5S/c10-9-4-1-6-5-7(15(11,12)13)2-3-8(6)14-9/h1-5H,(H,11,12,13)", "smiles": "O=C1OC=2C=CC(=CC2C=C1)S(=O)(=O)O"}, {"compound_id": 3220266, "pref_name": "BUTYL 2,3-DICHLOROPROPIONATE", "inchikey": "RQSDGSZMJSYKBB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12Cl2O2/c1-2-3-4-11-7(10)6(9)5-8/h6H,2-5H2,1H3", "smiles": "O=C(OCCCC)C(Cl)CCl"}, {"compound_id": 3222085, "pref_name": "3\u00df,17-DIHYDROXYPREGN-5-EN-20-ONE 3,17-DI(ACETATE)", "inchikey": "JLYQTAVPLWZAFP-JNFBOQJPSA-N", "inchi": "InChI=1/C25H36O5/c1-15(26)25(30-17(3)28)13-10-22-20-7-6-18-14-19(29-16(2)27)8-11-23(18,4)21(20)9-12-24(22,25)5/h6,19-22H,7-14H2,1-5H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C3CCC4(OC(=O)C)C(=O)C)C2(C)CC1)C"}, {"compound_id": 3203338, "pref_name": "2-HYDROXYTETRADECYL METHACRYLATE", "inchikey": "RLWDMMUWHLHTBF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)15-21-18(20)16(2)3/h17,19H,2,4-15H2,1,3H3", "smiles": "O=C(OCC(O)CCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3199525, "pref_name": "BUTANAMIDE, N-(4-HYDROXYPHENYL)-", "inchikey": "KESXDDATSRRGAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-3-10(13)11-8-4-6-9(12)7-5-8/h4-7,12H,2-3H2,1H3,(H,11,13)", "smiles": "CCCC(=O)Nc1ccc(O)cc1"}, {"compound_id": 3245658, "pref_name": "2-BENZYLCYCLOHEXAN-1-ONE", "inchikey": "CUYLPYBYCYQGCE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2", "smiles": "O=C1CCCCC1CC=2C=CC=CC2"}, {"compound_id": 3450096, "pref_name": "5-[[4-(4-NITROBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "MOVNAXLBEMWACZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O5S/c21-15-14(18-17(26)19-15)9-10-1-7-13(8-2-10)25-16(22)11-3-5-12(6-4-11)20(23)24/h1-8,14H,9H2,(H2,18,19,21,26)", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3231418, "pref_name": "4-METHYLFLUORENE", "inchikey": "OPFILOLCFWFBNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12/c1-10-5-4-7-12-9-11-6-2-3-8-13(11)14(10)12/h2-8H,9H2,1H3", "smiles": "Cc1c2c(Cc3c2cccc3)ccc1"}, {"compound_id": 3227812, "pref_name": "STEARAMIDOPROPYLDIMETHYL-BETA-HYDROXYETHYLAMMONIUM-DIHYDROGEN PHOSPHATE", "inchikey": "CDWDDCFBDRKNLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52N2O2.H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)26-21-19-22-27(2,3)23-24-28;1-5(2,3)4/h28H,4-24H2,1-3H3;(H3,1,2,3,4)", "smiles": "OP(O)([O-])=O.CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO"}, {"compound_id": 3209719, "pref_name": "2-BUTENE, 1-BROMO-3-METHYL-", "inchikey": "LOYZVRIHVZEDMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9Br/c1-5(2)3-4-6/h3H,4H2,1-2H3", "smiles": "CC(=CCBr)C"}, {"compound_id": 3260271, "pref_name": "11\u00df,21-DIHYDROXY-16A,17-(ISOPROPYLIDENEDIOXY)PREGN-4-ENE-3,20-DIONE 21-ACETATE", "inchikey": "JJCMNPASNQSMEE-UHFFFAOYSA-N", "inchi": "InChI=1/C26H36O7/c1-14(27)31-13-20(30)26-21(32-23(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-24(15,4)22(17)19(29)12-25(18,26)5/h10,17-19,21-22,29H,6-9,11-13H2,1-5H3", "smiles": "O=C(OCC(=O)C12OC(OC2CC3C4CCC5=CC(=O)CCC5(C)C4C(O)CC31C)(C)C)C"}, {"compound_id": 3232043, "pref_name": "3-BROMOPHENETOLE", "inchikey": "LQBMPJSTUHWGDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2H2,1H3", "smiles": "CCOc1cc(Br)ccc1"}, {"compound_id": 3250999, "pref_name": "4-FORMYLTETRAHYDROPYRAN", "inchikey": "CXLGNJCMPWUZKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c7-5-6-1-3-8-4-2-6/h5-6H,1-4H2", "smiles": "O=CC1CCOCC1"}, {"compound_id": 3432018, "pref_name": "3,5-DIPHENYLISOXAZOLE", "inchikey": "HECRDSFKLUVCAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-11H", "smiles": "o1nc(cc1c2ccccc2)c3ccccc3"}, {"compound_id": 3231483, "pref_name": "METHYL PERFLUOROETHYL KETONE", "inchikey": "ZHJANTJICQVKOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3F5O/c1-2(10)3(5,6)4(7,8)9/h1H3", "smiles": "CC(=O)C(F)(F)C(F)(F)F"}, {"compound_id": 2320217, "pref_name": "OXOLAMINE", "inchikey": "IDCHQQSVJAAUQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3", "smiles": "CCN(CC)CCc1nc(-c2ccccc2)no1"}, {"compound_id": 3213488, "pref_name": "DIBUTYL PEROXIDE", "inchikey": "PAOHAQSLJSMLAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCOOCCCC"}, {"compound_id": 3224464, "pref_name": "1-METHYLPROPYL (4-CHLORO-2-METHYLPHENOXY)ACETATE", "inchikey": "LWONKMHYBQQECY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17ClO3/c1-4-10(3)17-13(15)8-16-12-6-5-11(14)7-9(12)2/h5-7,10H,4,8H2,1-3H3", "smiles": "O=C(OC(C)CC)COC1=CC=C(Cl)C=C1C"}, {"compound_id": 3233379, "pref_name": "TETRAMETHRIN", "inchikey": "CXBMCYHAMVGWJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3", "smiles": "CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C"}, {"compound_id": 3436653, "pref_name": "3-(1-(2-(4-(4-CHLOROPHENYL)THIAZOL-2-YL)HYDRAZONO)ETHY)-4-HYDROXY-6-METHYL-2H-PYRAN-2-ONE", "inchikey": "KYPVHSLMEHWEIX-KEBDBYFISA-N", "inchi": "InChI=1S/C17H14ClN3O3S/c1-9-7-14(22)15(16(23)24-9)10(2)20-21-17-19-13(8-25-17)11-3-5-12(18)6-4-11/h3-8,22H,1-2H3,(H,19,21)/b20-10+", "smiles": "C\\C(=N/Nc1nc(cs1)c2ccc(Cl)cc2)\\C3=C(O)C=C(C)OC3=O"}, {"compound_id": 3220717, "pref_name": "CHINOMETHIONATE", "inchikey": "FBQQHUGEACOBDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3", "smiles": "Cc1ccc2nc3sc(=O)sc3nc2c1"}, {"compound_id": 3434998, "pref_name": "4-HYDROXY-1-METHOXYCARBONYL-BETA-CARBOLINE", "inchikey": "SRJGEVLILAHFEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O3/c1-18-13(17)12-11-10(9(16)6-14-12)7-4-2-3-5-8(7)15-11/h2-6,15-16H,1H3", "smiles": "COC(=O)c1ncc(O)c2c3ccccc3[nH]c12"}, {"compound_id": 3432511, "pref_name": "2-OXO-2H-CHROMENE-3-CARBOHYDRAZIDE", "inchikey": "CYBJAPNIFNGQQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O3/c11-12-9(13)7-5-6-3-1-2-4-8(6)15-10(7)14/h1-5H,11H2,(H,12,13)", "smiles": "NNC(=O)C1=Cc2ccccc2OC1=O"}, {"compound_id": 3219083, "pref_name": "2-(2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHOXY)ETHYL ACRYLATE", "inchikey": "QUASZQPLPKGIJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O6/c1-2-11(13)17-10-9-16-8-7-15-6-5-14-4-3-12/h2,12H,1,3-10H2", "smiles": "OCCOCCOCCOCCOC(=O)C=C"}, {"compound_id": 3222103, "pref_name": "4-METHOXYBUTYRIC ACID", "inchikey": "VRRCYIFZBSJBAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-8-4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)", "smiles": "COCCCC(=O)O"}, {"compound_id": 3222720, "pref_name": "DROMOSTANOLONE", "inchikey": "IKXILDNPCZPPRV-RFMGOVQKSA-N", "inchi": "InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1", "smiles": "C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O"}, {"compound_id": 3212740, "pref_name": "BENZENE, 2-(BROMOMETHYL)-1,3-DICHLORO- (9CI)", "inchikey": "PDFGFQUSSYSWNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrCl2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2", "smiles": "Clc1cccc(Cl)c1CBr"}, {"compound_id": 3431359, "pref_name": "(E)-2-(4-(TRIFLUOROMETHOXY)STYRYL)-4H-CHROMEN-4-ONE ", "inchikey": "GYZWAZAZEOTJDX-JXMROGBWSA-N", "inchi": "InChI=1S/C18H11F3O3/c19-18(20,21)24-13-8-5-12(6-9-13)7-10-14-11-16(22)15-3-1-2-4-17(15)23-14/h1-11H/b10-7+", "smiles": "FC(F)(F)Oc1ccc(\\C=C\\C2=CC(=O)c3ccccc3O2)cc1"}, {"compound_id": 3210503, "pref_name": "ACEVALTRATE", "inchikey": "FWKBQAVMKVZEOT-STCFVSJZSA-N", "inchi": "InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1", "smiles": "CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)C)C2=C[C@H](OC(=O)CC(C)(C)OC(=O)C)[C@]3(CO3)[C@@H]12"}, {"compound_id": 3239852, "pref_name": "[D-HIL1]MC-LR", "inchikey": "HVANFGKLTKFVDQ-GBHADRNMSA-N", "inchi": 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"CC1=CN(C(=O)c2cccc(C)c2)C(=S)N1c3ccc(Cl)cc3"}, {"compound_id": 3246468, "pref_name": "3-(OCTYLOXY)PROPANENITRILE", "inchikey": "JUBCYGQFVNMTIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO/c1-2-3-4-5-6-7-10-13-11-8-9-12/h2-8,10-11H2,1H3", "smiles": "CCCCCCCCOCCC#N"}, {"compound_id": 3233270, "pref_name": "2-((3-HYDROXY-4-METHYLPHENYL)AMINO)ACETAMIDE", "inchikey": "VSSLBIBNTSJNSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c1-6-2-3-7(4-8(6)12)11-5-9(10)13/h2-4,11-12H,5H2,1H3,(H2,10,13)", "smiles": "Cc1c(O)cc(NCC(=O)N)cc1"}, {"compound_id": 3201957, "pref_name": "5-(DIFLUOROMETHOXY)-1H-BENZIMIDAZOLE-2-THIOL", "inchikey": "HJMVPNAZPFZXCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6F2N2OS/c9-7(10)13-4-1-2-5-6(3-4)12-8(14)11-5/h1-3,7H,(H2,11,12,14)", "smiles": "FC(F)Oc1ccc2[nH]c(=S)[nH]c2c1"}, {"compound_id": 3231645, "pref_name": "DISODIUM 8-[[4-(ACETYLCYCLOHEXYLAMINO)PHENYL]AZO]-7-HYDROXYNAPHTHALENE-1,3-DISULPHONATE", "inchikey": "WLFRNSIJIIFBAL-UHFFFAOYSA-L", "inchi": "InChI=1/C24H25N3O8S2.2Na/c1-15(28)27(18-5-3-2-4-6-18)19-10-8-17(9-11-19)25-26-24-21(29)12-7-16-13-20(36(30,31)32)14-22(23(16)24)37(33,34)35;;/h7-14,18,29H,2-6H2,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(N(C1=CC=C(N=NC=2C(O)=CC=C3C=C(C=C(C32)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1)C4CCCCC4)C"}, {"compound_id": 3210563, "pref_name": "CYCLOPROPANECARBOXYLIC ACID, 2,2-DIMETHYL-3-(2-METHYL-1-PROPEN-1-YL)-, (1S,3R)-", "inchikey": "XLOPRKKSAJMMEW-HTQZYQBOSA-N", "inchi": "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m1/s1", "smiles": "CC(=CC1[C@H](C(=O)O)C1(C)C)C"}, {"compound_id": 3211880, "pref_name": "BETAPRODINE", "inchikey": "UVAZQQHAVMNMHE-CZUORRHYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16-/m1/s1", "smiles": "CCC(=O)O[C@@]1(CCN(C)C[C@H]1C)C1=CC=CC=C1"}, {"compound_id": 3238085, "pref_name": "PENTAERYTHRITOL TETRAACETATE", "inchikey": "OUHCZCFQVONTOC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O8/c1-9(14)18-5-13(6-19-10(2)15,7-20-11(3)16)8-21-12(4)17/h5-8H2,1-4H3", "smiles": "O=C(OCC(COC(=O)C)(COC(=O)C)COC(=O)C)C"}, {"compound_id": 3249203, "pref_name": "2-(PROPYLTHIO)ETHANOL", "inchikey": "KCWWXXYQPUDKBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12OS/c1-2-4-7-5-3-6/h6H,2-5H2,1H3", "smiles": "CCCSCCO"}, {"compound_id": 3258259, "pref_name": "2-TOLYL ISOTHIOCYANATE", "inchikey": "JYKYYPPZLPVIBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NS/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3", "smiles": "Cc1c(cccc1)N=C=S"}, {"compound_id": 3227778, "pref_name": "2,4,7-TRICHLORODIBENZOFURAN", "inchikey": "SZBZRVJHPZIGAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-1-2-8-9-3-7(14)4-10(15)12(9)16-11(8)5-6/h1-5H", "smiles": "ClC1=CC=C2C(OC3=C(Cl)C=C(Cl)C=C23)=C1"}, {"compound_id": 3208793, "pref_name": "OCTANOIC ACID, 4-ETHYL-", "inchikey": "PWKJMPFEQOHBAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/p-1/t9-/m1/s1", "smiles": "CCCC[C@@H](CC)CCC([O-])=O"}, {"compound_id": 3195723, "pref_name": "PHOSPHANILIC ACID", "inchikey": "OAOBMEMWHJWPNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8NO3P/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)", "smiles": "Nc1ccc(cc1)P(=O)(O)O"}, {"compound_id": 3237511, "pref_name": "N-DL-LEUCYL-DL-LEUCINE", "inchikey": "LCPYQJIKPJDLLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)", "smiles": "CC(C)CC(N)C(=O)NC(CC(C)C)C(O)=O"}, {"compound_id": 3203917, "pref_name": "(2-((2-(ETHYLTHIO)ETHYL)THIO)ETHYL)UREA", "inchikey": "IKZUKWVJEAFQBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2OS2/c1-2-11-5-6-12-4-3-9-7(8)10/h2-6H2,1H3,(H3,8,9,10)", "smiles": "CCSCCSCCNC(=O)N"}, {"compound_id": 3212219, "pref_name": "2-(4-CHLOROPHENYL)-4-[[4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL]AZO]-2,4-DIHYDRO-5-METHYL-3H-PYRAZOL-3-ONE", "inchikey": "XBOFPBRUOXECDR-UHFFFAOYSA-N", "inchi": "InChI=1/C17H11Cl2F3N4O/c1-9-15(16(27)26(25-9)12-5-2-10(18)3-6-12)24-23-14-7-4-11(19)8-13(14)17(20,21)22/h2-8,15H,1H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=C(Cl)C=C2C(F)(F)F)C3=CC=C(Cl)C=C3"}, {"compound_id": 3193925, "pref_name": "3-AMINONONAN-2-OL", "inchikey": "SKURPTBUALFOED-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21NO/c1-3-4-5-6-7-9(10)8(2)11/h8-9,11H,3-7,10H2,1-2H3", "smiles": "OC(C)C(N)CCCCCC"}, {"compound_id": 3428925, "pref_name": "1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-6-BUTYL-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE ", "inchikey": "JNUMCKKXPMYLHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N6O/c1-2-3-6-20-14-13-19(15-25)24(31)30(20)16-17-9-11-18(12-10-17)21-7-4-5-8-22(21)23-26-28-29-27-23/h4-5,7-14H,2-3,6,16H2,1H3,(H,26,27,28,29)", "smiles": "CCCCC1=CC=C(C#N)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3457633, "pref_name": "1-(2-HYDROXYETHOXY)-6-(PHENYLTHIO)-5-VINYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "WOSWLTHADJVQHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O4S/c1-2-11-12(18)15-14(19)16(20-9-8-17)13(11)21-10-6-4-3-5-7-10/h2-7,17H,1,8-9H2,(H,15,18,19)", "smiles": "OCCON1C(=O)NC(=O)C(=C1Sc2ccccc2)C=C"}, {"compound_id": 3213116, "pref_name": "2,4,9,11-TETRABROMODIBENZO[A,H]PHENAZINE-1,8-DIOL", "inchikey": "DZGFRQHKGWYVBY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H8Br4N2O2/c21-9-5-11(23)19(27)15-7(9)1-3-13-17(15)26-14-4-2-8-10(22)6-12(24)20(28)16(8)18(14)25-13/h1-6,27-28H", "smiles": "BrC=1C=C(Br)C=2C=CC=3N=C4C(=NC3C2C1O)C=CC5=C(Br)C=C(Br)C(O)=C45"}, {"compound_id": 3254267, "pref_name": "4-CHLOROPHENYL CYCLOPROPYL KETONE", "inchikey": "OPSFCTBBDIDFJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2", "smiles": "Clc1ccc(cc1)C(=O)C1CC1"}, {"compound_id": 3248325, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-BIS[(4-METHYLPHENYL)AMINO]-", "inchikey": "YNPQDABMOAMHNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N2O2/c1-17-9-13-19(14-10-17)29-23-7-3-5-21-25(23)28(32)26-22(27(21)31)6-4-8-24(26)30-20-15-11-18(2)12-16-20/h3-16,29-30H,1-2H3", "smiles": "Cc1ccc(Nc2cccc3c2C(=O)c2c(cccc2Nc2ccc(C)cc2)C3=O)cc1"}, {"compound_id": 3260820, "pref_name": "CYCLOHEXYL 2-CYANOACRYLATE", "inchikey": "ILRMPAUJTPZAIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-8(7-11)10(12)13-9-5-3-2-4-6-9/h9H,1-6H2", "smiles": "C=C(C#N)C(=O)OC1CCCCC1"}, {"compound_id": 3438660, "pref_name": "4-(3-METHOXYPHENYL)-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE", "inchikey": "SYRGNPNLMLLKJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2S/c1-18-14-7-4-6-13(9-14)17-10-12-5-2-3-8-15(12)19-11-16(17)20/h2-9H,10-11H2,1H3", "smiles": "COc1cccc(c1)N2Cc3ccccc3OCC2=S"}, {"compound_id": 3260647, "pref_name": "CALYSTEGINE B3", "inchikey": "FXFBVZOJVHCEDO-IECVIRLLSA-N", "inchi": "InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6-,7-/m1/s1", "smiles": "C1C[C@]2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O"}, {"compound_id": 3253578, "pref_name": "[(6Z)-ADDA5]MC-RR", "inchikey": "JIGDOBKZMULDHS-SRKJTSIASA-N", "inchi": "InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24-/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@H](C)C1=O)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3226866, "pref_name": "P,P'-DDD", "inchikey": "AHJKRLASYNVKDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H", "smiles": "ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3200466, "pref_name": "2-NAPHTHALENOL, DECAHYDRO-", "inchikey": "UPMAOXLCTXPPAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-11H,1-7H2", "smiles": "OC1CCC2CCCCC2C1"}, {"compound_id": 3217985, "pref_name": "4-(TERT-BUTYL)-2,6-DIMETHYLBENZENE-1,3-DIAMINE", "inchikey": "UKPBRMXSRADUQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N2/c1-6-13(4,5)10-7-8(2)11(14)9(3)12(10)15/h7H,6,14-15H2,1-5H3", "smiles": "CCC(C)(C)c1cc(C)c(N)c(C)c1N"}, {"compound_id": 3209573, "pref_name": "CYCLODODECANE", "inchikey": "DDTBPAQBQHZRDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2", "smiles": "C1CCCCCCCCCCC1"}, {"compound_id": 3457791, "pref_name": "2-AMINO-5-(2-(4-AMINOPHENYL)-4-OXOQUINAZOLIN-3(4H)-YL)-5-OXOPENTANOIC ACID", "inchikey": "BTSIFQLMYJHOII-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O4/c20-12-7-5-11(6-8-12)17-22-15-4-2-1-3-13(15)18(25)23(17)16(24)10-9-14(21)19(26)27/h1-8,14H,9-10,20-21H2,(H,26,27)", "smiles": "NC(CCC(=O)N1C(=O)c2ccccc2N=C1c3ccc(N)cc3)C(=O)O"}, {"compound_id": 2123784, "pref_name": "ECHOTHIOPHATE IODIDE", "inchikey": "OVXQHPWHMXOFRD-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H23NO3PS.HI/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5;/h6-9H2,1-5H3;1H/q+1;/p-1", "smiles": "CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-]"}, {"compound_id": 3206269, "pref_name": "AE C657188", "inchikey": "HXRMCZBDTDCCOP-UHFFFAOYSA-N", "smiles": "C1=C(C(=NC=C1C(F)(F)F)C(=O)O)Cl"}, {"compound_id": 3244454, "pref_name": "4-ETHYLCATECHOL", "inchikey": "HFLGBNBLMBSXEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3", "smiles": "CCc1cc(O)c(O)cc1"}, {"compound_id": 3253848, "pref_name": "HEXANENITRILE, 6-AMINO-", "inchikey": "KBMSFJFLSXLIDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2/c7-5-3-1-2-4-6-8/h1-5,7H2", "smiles": "NCCCCCC#N"}, {"compound_id": 3449386, "pref_name": "(Z)-2-METHOXYETHYL 3-(4-((2-CHLOROTHIAZOL-5-YL)METHOXY)BENZYLAMINO)-2-CYANOPENT-2-ENOATE", "inchikey": "APSRLBYBCCUVSY-ZCXUNETKSA-N", "inchi": "InChI=1S/C20H22ClN3O4S/c1-3-18(17(10-22)19(25)27-9-8-26-2)23-11-14-4-6-15(7-5-14)28-13-16-12-24-20(21)29-16/h4-7,12,23H,3,8-9,11,13H2,1-2H3/b18-17-", "smiles": "CC\\C(=C(/C#N)\\C(=O)OCCOC)\\NCc1ccc(OCc2cnc(Cl)s2)cc1"}, {"compound_id": 3442192, "pref_name": "2-(3-CHLOROBENZYL)-8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "QDLWZPVIQGXYAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN4O4/c1-13-16-8-5-9-17(31-22-24-18(29-2)11-19(25-22)30-3)20(16)21(28)27(26-13)12-14-6-4-7-15(23)10-14/h4-11H,12H2,1-3H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(Cc4cccc(Cl)c4)C(=O)c23)C)n1"}, {"compound_id": 3458966, "pref_name": "7-CHLORO-4-IMINO-2-METHYLSULFANYL-4H-9-THIA-1,4A-DIAZA-FLUORENE-3-CARBONITRILE", "inchikey": "DBXRPBBLKKNERM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7ClN4S2/c1-18-11-7(5-14)10(15)17-8-3-2-6(13)4-9(8)19-12(17)16-11/h2-4,15H,1H3", "smiles": "CSC1=C(C#N)C(=N)N2C(=N1)Sc3cc(Cl)ccc23"}, {"compound_id": 3428011, "pref_name": "3-(4-BENZYLPIPERIDIN-1-YL)-N-(2-CHLOROPHENYL)PROPANAMIDE ", "inchikey": "XFBLWWYGVKPLIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O/c22-19-8-4-5-9-20(19)23-21(25)12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)", "smiles": "Clc1ccccc1NC(=O)CCN2CCC(Cc3ccccc3)CC2"}, {"compound_id": 3451369, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N'-((5-METHYLFURAN-2-YL)METHYLENE)PROPANEHYDRAZIDE", "inchikey": "XETQVIWYDFNDKX-GXHLCREISA-N", "inchi": "InChI=1S/C15H13Cl3N2O3/c1-8-3-4-10(22-8)7-19-20-15(21)9(2)23-14-6-12(17)11(16)5-13(14)18/h3-7,9H,1-2H3,(H,20,21)/b19-7-", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)N\\N=C/c2oc(C)cc2"}, {"compound_id": 3441719, "pref_name": "(E)-13-(METHOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "MYFMEYROOPWPNE-SAPNQHFASA-N", "inchi": "InChI=1S/C15H28N2O2/c1-19-17-14-10-8-6-4-2-3-5-7-9-11-15(18)16-13-12-14/h2-13H2,1H3,(H,16,18)/b17-14+", "smiles": "CO\\N=C\\1/CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 3248723, "pref_name": "2-ETHOXYETHYL ACETOACETATE", "inchikey": "JKUOURUUCRHADD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O4/c1-3-11-4-5-12-8(10)6-7(2)9/h3-6H2,1-2H3", "smiles": "O=C(OCCOCC)CC(=O)C"}, {"compound_id": 3438233, "pref_name": "1-[2-(2-CHLORO(3-QUINOLYL))-5-(4-NITROPHENYL)(1,3,4-OXADIAZOLIN-3-YL)]-3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "XCTLUVILXNDQCJ-MDWZMJQESA-N", "inchi": "InChI=1S/C29H23ClN4O7/c1-38-23-14-17(15-24(39-2)26(23)40-3)8-13-25(35)33-29(21-16-19-6-4-5-7-22(19)31-27(21)30)41-28(32-33)18-9-11-20(12-10-18)34(36)37/h4-16,29H,1-3H3/b13-8+", "smiles": "COc1cc(\\C=C\\C(=O)N2N=C(OC2c3cc4ccccc4nc3Cl)c5ccc(cc5)[N+](=O)[O-])cc(OC)c1OC"}, {"compound_id": 3210281, "pref_name": "3,4,4',5-TETRABROMOBIPHENYL", "inchikey": "BQOPMOAYELIJRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H", "smiles": "BrC1=CC=C(C=C1)C1=CC(Br)=C(Br)C(Br)=C1;Brc1ccc(cc1)c2cc(Br)c(Br)c(Br)c2"}, {"compound_id": 3453051, "pref_name": "2-(1-(4-(4-(2-HYDROXYBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "SUVIBFVYPBUTDF-ZSZRBZNDSA-N", "inchi": "InChI=1S/C20H19N5O2S/c1-12(23-24-20(21)28)14-7-9-16(10-8-14)25-13(2)22-17(19(25)27)11-15-5-3-4-6-18(15)26/h3-11,26H,1-2H3,(H3,21,24,28)/b17-11+,23-12+", "smiles": "C\\C(=N/NC(=S)N)\\c1ccc(cc1)N2C(=N\\C(=C\\c3ccccc3O)\\C2=O)C"}, {"compound_id": 3249712, "pref_name": "AMINOPARATHION", "inchikey": "XIZOTXGJXSTQDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3", "smiles": "CCO[P](=S)(OCC)Oc1ccc(N)cc1"}, {"compound_id": 2128450, "pref_name": "THIOCOLCHICOSIDE", "inchikey": "LEQAKWQJCITZNK-MSQQGMGVSA-N", "inchi": "InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16?,19-,22-,23+,24-,27-/m1/s1", "smiles": "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2"}, {"compound_id": 3452788, "pref_name": "(2-(4-(METHYLSULFONYL)PHENYL)ETHENE-1,1-DIYL)DIBENZENE", "inchikey": "ALFJCBCLDRTOBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O2S/c1-24(22,23)20-14-12-17(13-15-20)16-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16H,1H3", "smiles": "CS(=O)(=O)c1ccc(C=C(c2ccccc2)c3ccccc3)cc1"}, {"compound_id": 3218900, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 19 EO", "inchikey": "NKKVWRYWTQDIHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C55H112O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-57-20-22-59-24-26-61-28-30-63-32-34-65-36-38-67-40-42-69-44-46-71-48-50-73-52-54-75-55-53-74-51-49-72-47-45-70-43-41-68-39-37-66-35-33-64-31-29-62-27-25-60-23-21-58-19-17-56/h56H,2-55H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3433028, "pref_name": "SCANDENIN A", "inchikey": "FBYUSRDOVZUEHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)25-21(24(18)31-6)22(28)20(26(29)32-25)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3", "smiles": "COc1ccc(cc1)C2=C(O)c3c(OC)c(CC=C(C)C)c4OC(C)(C)C=Cc4c3OC2=O"}, {"compound_id": 3438051, "pref_name": "3-[2-{5-(1-(4-ISOBUTYLPHENYL)ETHYL)-1,3,4-OXADIAZOL-2-YLTHIO}ACETYL]-2H-CHROMEN-2-ONE", "inchikey": "ZDFMIASXABMUSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N2O4S/c1-15(2)12-17-8-10-18(11-9-17)16(3)23-26-27-25(31-23)32-14-21(28)20-13-19-6-4-5-7-22(19)30-24(20)29/h4-11,13,15-16H,12,14H2,1-3H3", "smiles": "CC(C)Cc1ccc(cc1)C(C)c2oc(SCC(=O)C3=Cc4ccccc4OC3=O)nn2"}, {"compound_id": 3196018, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-(DIETHYLAMINO)-3-(5-PHENYL-1,3,4-THIADIAZOL-2-YL)-", "inchikey": "JBYNUUNOLLCWRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O2S/c1-3-24(4-2)16-11-10-15-12-17(21(25)26-18(15)13-16)20-23-22-19(27-20)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3", "smiles": "CCN(CC)c1cc2c(cc1)cc(c1nnc(s1)c1ccccc1)c(=O)o2"}, {"compound_id": 3205565, "pref_name": "1-PENTANOL, 2,2,4-TRIMETHYL-", "inchikey": "CWPPDTVYIJETDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3", "smiles": "CC(C)CC(C)(C)CO"}, {"compound_id": 3446081, "pref_name": "1-CYCLOPROPYL-6-FLUORO-3-(5-(PHENOXYMETHYL)-1,3,4-OXADIAZOL-2-YL)-7-(PIPERAZIN-1-YL)QUINOLIN-4(1H)-ONE", "inchikey": "NYDQSESSNYHKDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24FN5O3/c26-20-12-18-21(13-22(20)30-10-8-27-9-11-30)31(16-6-7-16)14-19(24(18)32)25-29-28-23(34-25)15-33-17-4-2-1-3-5-17/h1-5,12-14,16,27H,6-11,15H2", "smiles": "Fc1cc2C(=O)C(=CN(C3CC3)c2cc1N4CCNCC4)c5oc(COc6ccccc6)nn5"}, {"compound_id": 3197430, "pref_name": "2-(PHENOXYMETHYL)BENZOIC ACID", "inchikey": "YKNORODREYVARM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)", "smiles": "OC(=O)c1c(COc2ccccc2)cccc1"}, {"compound_id": 3247675, "pref_name": "CAMPTOTHECIN", "inchikey": "VSJKWCGYPAHWDS-FQEVSTJZSA-N", "inchi": "InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1", "smiles": "CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccccc5c4)O"}, {"compound_id": 3220605, "pref_name": "CIS-1,2,3,6-TETRAHYDRO-4-METHYLPHTHALIC ANHYDRIDE", "inchikey": "OEMSKMUAMXLNKL-NKWVEPMBSA-N", "inchi": "InChI=1/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2,6-7H,3-4H2,1H3", "smiles": "CC1=CC[C@H]2[C@@H](C1)C(=O)OC2=O"}, {"compound_id": 3442026, "pref_name": "3-((4-(ALLYLOXY)-2-METHOXYPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "IEGLVURDGCAHAX-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H21NO5/c1-5-8-24-12-6-7-13(15(9-12)23-4)17(21)16-14(20)10-19(11(2)3)18(16)22/h5-7,9,11,21H,1,8,10H2,2-4H3/b17-16-", "smiles": "COc1cc(OCC=C)ccc1\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 3226134, "pref_name": "4-BENZYL-2-CHLOROPHENOL", "inchikey": "SBMDBLZQVGUFAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClO/c14-12-9-11(6-7-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2", "smiles": "Oc1ccc(Cc2ccccc2)cc1Cl"}, {"compound_id": 3210493, "pref_name": "1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)BUTAN-1-ONE", "inchikey": "YSNUQUZESSITCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-9H2,1-4H3", "smiles": "CCCC(=O)C1=C(C)CCCC1(C)C"}, {"compound_id": 3225077, "pref_name": "1-OCTADECYLBIGUANIDE MONOHYDROCHLORIDE", "inchikey": "MNWJUMZPXYLPGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20(23)25-19(21)22/h2-18H2,1H3,(H6,21,22,23,24,25)", "smiles": "[H+].[Cl-].CCCCCCCCCCCCCCCCCCN=C(N)N=C(N)N"}, {"compound_id": 3454348, "pref_name": "2-CHLORO-N-(2,2-DIETHYLCHROMAN-8-YL)NICOTINAMIDE", "inchikey": "YOXKQTDYIFBFAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O2/c1-3-19(4-2)11-10-13-7-5-9-15(16(13)24-19)22-18(23)14-8-6-12-21-17(14)20/h5-9,12H,3-4,10-11H2,1-2H3,(H,22,23)", "smiles": "CCC1(CC)CCc2cccc(NC(=O)c3cccnc3Cl)c2O1"}, {"compound_id": 3237619, "pref_name": "(DICHLOROBENZYL)DIMETHYLTETRADECYLAMMONIUM CHLORIDE", "inchikey": "XDWIXQICVFNIMI-UHFFFAOYSA-M", "inchi": "InChI=1/C23H40Cl2N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-26(2,3)20-21-17-16-18-22(24)23(21)25;/h16-18H,4-15,19-20H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC1=CC=CC(=C1Cl)C[N+](C)(C)CCCCCCCCCCCCCC"}, {"compound_id": 3205764, "pref_name": "TOLOXYCHLORINOL", "inchikey": "IPVVZYZTTKHXKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16Cl6O5/c1-8-4-2-3-5-10(8)23-6-9(25-12(22)14(18,19)20)7-24-11(21)13(15,16)17/h2-5,9,11-12,21-22H,6-7H2,1H3", "smiles": "Cc1ccccc1OCC(COC(O)C(Cl)(Cl)Cl)OC(O)C(Cl)(Cl)Cl"}, {"compound_id": 3230312, "pref_name": "4-HYDROXY-3-[(4-SULPHO-1-NAPHTHYL)AZO]NAPHTHALENE-1-SULPHONIC ACID", "inchikey": "TVWOWDDBXAFQDG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29)", "smiles": "OS(=O)(=O)c4ccc(N=Nc2cc(c1ccccc1c2O)S(O)(=O)=O)c3ccccc34"}, {"compound_id": 3455282, "pref_name": "3-(3-BROMOBENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "XZBUKYSJJLEDKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14BrF3N2O/c1-12-8-17(14-5-3-6-15(10-14)19(21,22)23)18(25-24-12)26-11-13-4-2-7-16(20)9-13/h2-10H,11H2,1H3", "smiles": "Cc1cc(c(OCc2cccc(Br)c2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3261647, "pref_name": "C.I. PIGMENT RED 178", "inchikey": "PXUJYZVHENREBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H26N6O4/c55-45-37-23-19-33-35-21-25-39-44-40(48(58)54(47(39)57)32-17-13-30(14-18-32)52-50-28-9-5-2-6-10-28)26-22-36(42(35)44)34-20-24-38(43(37)41(33)34)46(56)53(45)31-15-11-29(12-16-31)51-49-27-7-3-1-4-8-27/h1-26H", "smiles": "O=c1n(-c2ccc(cc2)N=Nc2ccccc2)c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)n(-c1ccc(cc1)N=Nc1ccccc1)c5=O"}, {"compound_id": 3241635, "pref_name": "DIETHYL (2-(PHENYLTHIO)ETHYL)MALONATE", "inchikey": "XNJMBDCTYAVRKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O4S/c1-3-18-14(16)13(15(17)19-4-2)10-11-20-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3", "smiles": "CCOC(=O)C(CCSc1ccccc1)C(=O)OCC"}, {"compound_id": 3255989, "pref_name": "ISOBUTYL 3,3-DIMETHYLBUTYRATE", "inchikey": "FMJJFNNEPDJCSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-8(2)7-12-9(11)6-10(3,4)5/h8H,6-7H2,1-5H3", "smiles": "CC(C)COC(=O)CC(C)(C)C"}, {"compound_id": 3443041, "pref_name": "10-[4'-N-(METHYLPIPERAZINO)BUTYL]-1,3-DIMETHYL-10H-ACRIDINONE", "inchikey": "VJJNLRDYEDVRMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3O/c1-18-16-19(2)23-22(17-18)27(21-9-5-4-8-20(21)24(23)28)11-7-6-10-26-14-12-25(3)13-15-26/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3", "smiles": "CN1CCN(CCCCN2c3ccccc3C(=O)c4c(C)cc(C)cc24)CC1"}, {"compound_id": 2318882, "pref_name": "ZOTAROLIMUS", "inchikey": "CGTADGCBEXYWNE-JUKNQOCSSA-N", "inchi": "InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1", "smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C"}, {"compound_id": 3195728, "pref_name": "4-ANILINOPIPERIDINE-4-CARBOXAMIDE", "inchikey": "WAIIZELGDHTPRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N3O/c13-11(16)12(6-8-14-9-7-12)15-10-4-2-1-3-5-10/h1-5,14-15H,6-9H2,(H2,13,16)", "smiles": "NC(=O)C1(CCNCC1)Nc1ccccc1"}, {"compound_id": 2131794, "pref_name": "AZD4818", "inchikey": "RKWKLTLIBREDHD-DEOSSOPVSA-N", "inchi": "InChI=1S/C24H32ClN3O4/c1-17(29)27-22-8-7-21(30)13-23(22)32-16-24(2,31)15-26-20-9-11-28(12-10-20)14-18-3-5-19(25)6-4-18/h3-8,13,20,26,30-31H,9-12,14-16H2,1-2H3,(H,27,29)/t24-/m0/s1", "smiles": "CC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1"}, {"compound_id": 3436207, "pref_name": "8-((DIETHYLAMINO)METHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "BAAKRDRUYYREGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O4/c1-3-21(4-2)13-15-6-5-7-17-18(23)12-19(26-20(15)17)14-8-10-16(11-9-14)22(24)25/h5-12H,3-4,13H2,1-2H3", "smiles": "CCN(CC)Cc1cccc2C(=O)C=C(Oc12)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3430543, "pref_name": "DIHYDROUSAMBARENSINE", "inchikey": "JBQRORTXNDQJOM-AGDKNOKHSA-N", "inchi": "InChI=1S/C29H32N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-10,19,23,27,29,31-32H,11-17H2,1H3/b18-2+/t19-,23?,27-,29?/m0/s1", "smiles": "C\\C=C\\1/CN2CCC3C(Nc4ccccc34)[C@@H]2C[C@@H]1CC5=NCCc6c5[nH]c7ccccc67"}, {"compound_id": 3246827, "pref_name": "S-CHLOROMETHYL BUTANETHIOLSULFONATE", "inchikey": "QXLZSNUTPJQQHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11ClO2S2/c1-2-3-4-10(7,8)9-5-6/h2-5H2,1H3", "smiles": "CCCCS(=O)(=O)SCCl"}, {"compound_id": 2322270, "pref_name": "PROGLUMIDE", "inchikey": "DGMKFQYCZXERLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)", "smiles": "CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1"}, {"compound_id": 3454822, "pref_name": "N,N,5,5-TETRAMETHYL-3-NITRO-5,6,7,8-TETRAHYDRONAPHTHALEN-2-AMINE", "inchikey": "XRUJWFLUNVYGCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O2/c1-14(2)7-5-6-10-8-12(15(3)4)13(16(17)18)9-11(10)14/h8-9H,5-7H2,1-4H3", "smiles": "CN(C)c1cc2CCCC(C)(C)c2cc1[N+](=O)[O-]"}, {"compound_id": 3459173, "pref_name": "6-BROMO-3-(5-(5-CHLORO-2-HYDROXYBENZOYL)PYRIDIN-2-YL)-COUMARIN", "inchikey": "DATDTFJBCJABES-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11BrClNO4/c22-13-2-6-19-12(7-13)8-15(21(27)28-19)17-4-1-11(10-24-17)20(26)16-9-14(23)3-5-18(16)25/h1-10,25H", "smiles": "Oc1ccc(Cl)cc1C(=O)c2ccc(nc2)C3=Cc4cc(Br)ccc4OC3=O"}, {"compound_id": 3259368, "pref_name": "N-(3-(TETRADECYLAMINO)PROPYL)-D-GLUCONAMIDE", "inchikey": "XFVQQMHINKBMJQ-YUMYIRISSA-N", "inchi": "InChI=1S/C23H48N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-16-14-17-25-23(31)22(30)21(29)20(28)19(27)18-26/h19-22,24,26-30H,2-18H2,1H3,(H,25,31)/t19-,20-,21-,22-/m0/s1", "smiles": "CCCCCCCCCCCCCCNCCCNC(=O)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3452424, "pref_name": "4-(2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-YL)PHENYL-4-METHYLBENZENESULFONATE", "inchikey": "FAYNQFCNVYYYEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N3O3S/c1-16-6-12-19(13-7-16)30(27,28)29-18-10-8-17(9-11-18)22-25-21-5-3-2-4-20(21)23-24-14-15-26(22)23/h2-13H,14-15H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)C3=Nc4ccccc4C5=NCCN35"}, {"compound_id": 3252120, "pref_name": "2-BROMO-4-METHYLANISOLE", "inchikey": "DHPUIKWBNXTXOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,1-2H3", "smiles": "COc1ccc(C)cc1Br"}, {"compound_id": 3206891, "pref_name": "5-(8Z-PENTADECENYL)RESORCINOL", "inchikey": "TUGAUFMQYWZJAB-FPLPWBNLSA-N", "inchi": "InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-", "smiles": "CCCCCCC=C/CCCCCCCC1=CC(O)=CC(O)=C1"}, {"compound_id": 3451571, "pref_name": "3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-(2-CHLOROBENZYLIDENE)-2-(PHENYLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "KZDOQUUJCQHHER-QPVYCHHJSA-N", "inchi": "InChI=1S/C24H17ClN4OS/c25-18-11-5-4-8-16(18)14-21-23(30)29(24(31-21)26-17-9-2-1-3-10-17)15-22-27-19-12-6-7-13-20(19)28-22/h1-14H,15H2,(H,27,28)/b21-14+,26-24-", "smiles": "Clc1ccccc1\\C=C/2\\S\\C(=N/c3ccccc3)\\N(Cc4nc5ccccc5[nH]4)C2=O"}, {"compound_id": 3433447, "pref_name": "(Z)-3-BENZYL-5-(2-BROMOBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "MRAMEPZJXVBGNL-WJDWOHSUSA-N", "inchi": "InChI=1S/C18H13BrO2/c19-17-9-5-4-8-14(17)11-16-12-15(18(20)21-16)10-13-6-2-1-3-7-13/h1-9,11-12H,10H2/b16-11-", "smiles": "Brc1ccccc1\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3"}, {"compound_id": 3210307, "pref_name": "3-CARBOXY-1-METHYL-1H-PYRROLE-2-ACETIC ACID", "inchikey": "HCEANTQTOYOMSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO4/c1-9-3-2-5(8(12)13)6(9)4-7(10)11/h2-3H,4H2,1H3,(H,10,11)(H,12,13)", "smiles": "Cn1ccc(C(=O)O)c1CC(=O)O"}, {"compound_id": 3238904, "pref_name": "BREVETOXIN B2", "inchikey": "JQZZSWFXESQFCL-BRWIRKPWSA-N", "inchi": "InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48(58)59/h8-9,14,26,28-44,46-47,55-56H,10-13,15-25,54H2,1-7H3,(H,58,59)/b9-8-/t26-,28?,29-,30?,31-,32+,33+,34+,35+,36-,37+,38-,39+,40-,41+,42-,43-,44-,46-,47-,49+,50-,51+,52+,53+,72?/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H](C[C@]3([C@H](O2)C[C@H]4[C@H](O3)C(=CC(=O)O4)C)C)O[C@@H]5[C@@H]1O[C@H]6C[C@@H]7[C@](C[C@@H]8[C@@](O7)(C/C=C[C@@H]9[C@@H](O8)C[C@@H]1[C@@H](O9)C[C@@H]2[C@@](O1)([C@H](C[C@H](O2)CC(CO)CS(=O)CC(C(=O)O)N)O)C)C)(O[C@@]6(CC5)C)C"}, {"compound_id": 3435478, "pref_name": "(E)-4-OXOHEXADEC-2-ENOIC ACID", "inchikey": "SWMQZEIJDYTILH-BUHFOSPRSA-N", "inchi": "InChI=1S/C16H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19/h13-14H,2-12H2,1H3,(H,18,19)/b14-13+", "smiles": "CCCCCCCCCCCCC(=O)\\C=C\\C(=O)O"}, {"compound_id": 3244822, "pref_name": "VINYLBENZOIC ACID", "inchikey": "XUDBVJCTLZTSDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O2/c1-2-7-5-3-4-6-8(7)9(10)11/h2-6H,1H2,(H,10,11)", "smiles": "OC(=O)c1c(C=C)cccc1"}, {"compound_id": 3221210, "pref_name": "P-ETHYLPHENYL ISOCYANATE", "inchikey": "FWPYUSLQCQDLJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-2-8-3-5-9(6-4-8)10-7-11/h3-6H,2H2,1H3", "smiles": "CCc1ccc(cc1)N=C=O"}, {"compound_id": 3226695, "pref_name": "METHYL TRIAZOLE-F8426", "inchikey": "NWYXIJQIYNJLNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5F2N3O/c1-2-7-8-4(10)9(2)3(5)6/h2-3H,1H3", "smiles": "O=C1NN=C(C)N1C(F)F"}, {"compound_id": 3227045, "pref_name": "DISODIUM 7-[(3-CHLORO-1-OXOPROPYL)AMINO]-4-HYDROXY-3-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "JTMJWWWNXCSBCD-UHFFFAOYSA-L", "inchi": "InChI=1/C19H16ClN3O8S2.2Na/c20-8-7-17(24)21-13-3-6-15-11(9-13)10-16(33(29,30)31)18(19(15)25)23-22-12-1-4-14(5-2-12)32(26,27)28;;/h1-6,9-10,25H,7-8H2,(H,21,24)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])CCCl"}, {"compound_id": 3239251, "pref_name": "9-FLUORO-11\u00df,17,21-TRIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-HEXANOATE", "inchikey": "KZMKFAJYVZNKJS-DGAWKMIRSA-N", "inchi": "InChI=1/C28H39FO6/c1-5-6-7-8-24(33)35-16-23(32)28(34)17(2)13-21-20-10-9-18-14-19(30)11-12-25(18,3)27(20,29)22(31)15-26(21,28)4/h11-12,14,17,20-22,31,34H,5-10,13,15-16H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)CCCCC)C4(C)CC(O)C32F)C"}, {"compound_id": 3438200, "pref_name": 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"InChI=1S/C21H18N4O8S2/c1-22-16-7-9-17(10-8-16)23-24-18-6-4-14(20(12-18)34(28,29)30)2-3-15-5-11-19(25(26)27)13-21(15)35(31,32)33/h2-13,22H,1H3,(H,28,29,30)(H,31,32,33)/b3-2+,24-23+", "smiles": "CNc1ccc(cc1)N=Nc1cc(c(/C=C/c2c(cc(cc2)[N+](=O)[O-])S(=O)(=O)O)cc1)S(=O)(=O)O"}, {"compound_id": 3232012, "pref_name": "3-DESMETHYLCOLCHICINE", "inchikey": "JRRUSQGIRBEMRN-HNNXBMFYSA-N", "inchi": "InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1", "smiles": "COC1=C(O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC"}, {"compound_id": 2318920, "pref_name": "HYZETIMIBE", "inchikey": "HEHHPZYUXSFAPV-SMOXZEHUSA-N", "inchi": "InChI=1S/C25H21F2NO3/c26-19-6-1-16(2-7-19)18(15-29)5-14-23-24(17-3-12-22(30)13-4-17)28(25(23)31)21-10-8-20(27)9-11-21/h1-13,23-24,29-30H,14-15H2/b18-5+/t23-,24-/m1/s1", "smiles": "O=C1[C@H](C/C=C(\\CO)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1"}, {"compound_id": 3444231, "pref_name": "5-BROMO-7,12-DIOXA-1,11-DIAZA-BENZO[A]ANTHRACENE", "inchikey": "HSLCGDCRXHPKHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7BrN2O2/c15-9-7-11-13(12-8(9)3-1-5-16-12)19-14-10(18-11)4-2-6-17-14/h1-7H", "smiles": "Brc1cc2Oc3cccnc3Oc2c4ncccc14"}, {"compound_id": 3228612, "pref_name": "3,3-DICHLORO-2,2-DIHYDROXYCYCLOHEXAN-1-ONE", "inchikey": "CMFHEHLGXLKUKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8Cl2O3/c7-5(8)3-1-2-4(9)6(5,10)11/h10-11H,1-3H2", "smiles": "OC1(O)C(=O)CCCC1(Cl)Cl"}, {"compound_id": 3233982, "pref_name": "3,6-BIS(O-SULPHOPHENYLAZO)-4,5-DIHYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "ILROUJLNAZOVJV-UHFFFAOYSA-N", "inchi": "InChI=1/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-5-1-3-7-14(12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-6-2-4-8-15(13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)", "smiles": "OS(=O)(=O)c4ccccc4N=Nc1c(O)c3c(cc1S(O)(=O)=O)cc(c(N=Nc2ccccc2S(O)(=O)=O)c3O)S(O)(=O)=O"}, {"compound_id": 2123033, "pref_name": "APRACLONIDINE HYDROCHLORIDE", "inchikey": "OTQYGBJVDRBCHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H", "smiles": "Cl.Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1"}, {"compound_id": 3441652, "pref_name": "3-NITRO-BENZENESULFONIC ACID 2-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,45-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER", "inchikey": "LAHDPBKEYHNBOC-JZVMGXJFSA-N", "inchi": "InChI=1S/C35H30ClNO13S/c1-43-29-11-20(12-30(44-2)33(29)45-3)31-23-14-27-28(49-18-48-27)15-24(23)32(25-17-47-34(38)35(25,31)36)46-16-19-7-4-5-10-26(19)50-51(41,42)22-9-6-8-21(13-22)37(39)40/h4-15,25,31-32H,16-18H2,1-3H3/t25-,31-,32+,35-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccccc5OS(=O)(=O)c6cccc(c6)[N+](=O)[O-])[C@H]7COC(=O)[C@]27Cl"}, {"compound_id": 3231331, "pref_name": "DIMERCAPTOMETHANE", "inchikey": "INBDPOJZYZJUDA-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4S2/c2-1-3/h2-3H,1H2", "smiles": "C(S)S;SCS"}, {"compound_id": 3246938, "pref_name": "2,4-D ISOPROPYL ESTER", "inchikey": "WHOKDONDRZNCBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12Cl2O3/c1-7(2)16-11(14)6-15-10-4-3-8(12)5-9(10)13/h3-5,7H,6H2,1-2H3", "smiles": "CC(C)OC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3252952, "pref_name": "PHENYL BIGUANIDE", "inchikey": "CUQCMXFWIMOWRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)", "smiles": "[Cl-].NC(=NC(=Nc1ccccc1)N)N.[H+]"}, {"compound_id": 3431274, "pref_name": "TRIFLUMIZOLE", "inchikey": "HSMVPDGQOIQYSR-KGENOOAVSA-N", "inchi": "InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+", "smiles": "CCCOC\\C(=N/c1ccc(Cl)cc1C(F)(F)F)\\n2ccnc2"}, {"compound_id": 3436546, "pref_name": "2-(4-ACETAMIDOPHENYL)-4-(4-METHYLSULFONYLPHENYL)-5-PHENYL-1H-IMIDAZOLE", "inchikey": "OCTWYSMPGBBJET-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3O3S/c1-16(28)25-20-12-8-19(9-13-20)24-26-22(17-6-4-3-5-7-17)23(27-24)18-10-14-21(15-11-18)31(2,29)30/h3-15H,1-2H3,(H,25,28)(H,26,27)", "smiles": "CC(=O)Nc1ccc(cc1)c2nc(c3ccc(cc3)S(=O)(=O)C)c([nH]2)c4ccccc4"}, {"compound_id": 3251154, "pref_name": "ETHYL 2-PROPYLACETOACETATE", "inchikey": "VHOACUZAQKMOEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O3/c1-4-6-8(7(3)10)9(11)12-5-2/h8H,4-6H2,1-3H3", "smiles": "O=C(OCC)C(C(=O)C)CCC"}, {"compound_id": 3236387, "pref_name": "TOLUALDEHYDE GLYCERYL ACETAL", "inchikey": "NCMQNBRXQZBDML-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-8-4-2-3-5-10(8)11-13-6-9(12)7-14-11/h2-5,9,11-12H,6-7H2,1H3", "smiles": "CC1=CC=CC=C1C2OCC(CO2)O"}, {"compound_id": 3438511, "pref_name": "(S)-N2-(4,5-DIMETHYLTHIAZOL-2-YL)-N1-(2-(HYDROXYAMINO)-2-OXOETHYL)-N1-ISOPENTYLPYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "DTHVBABBHDWJID-AWEZNQCLSA-N", "inchi": "InChI=1S/C18H29N5O4S/c1-11(2)7-9-22(10-15(24)21-27)18(26)23-8-5-6-14(23)16(25)20-17-19-12(3)13(4)28-17/h11,14,27H,5-10H2,1-4H3,(H,21,24)(H,19,20,25)/t14-/m0/s1", "smiles": "CC(C)CCN(CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)Nc2nc(C)c(C)s2"}, {"compound_id": 3246976, "pref_name": "5-(4-CHLOROBUTYL)-1-CYCLOHEXYL-1H-TETRAZOLE", "inchikey": "INTQSGGUSUSCTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19ClN4/c12-9-5-4-8-11-13-14-15-16(11)10-6-2-1-3-7-10/h10H,1-9H2", "smiles": "ClCCCCc1nnnn1C1CCCCC1"}, {"compound_id": 3206915, "pref_name": "6,7-DIHYDRO-3-METHYL-5H-1-PYRINDINE", "inchikey": "HTSNODFENVAWHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c1-7-5-8-3-2-4-9(8)10-6-7/h5-6H,2-4H2,1H3", "smiles": "Cc1cc2c(CCC2)nc1"}, {"compound_id": 2321040, "pref_name": "TEGLARINAD CHLORIDE", "inchikey": "DAHMXVAETAAQOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H42ClN5O8.ClH/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28;/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34);1H", "smiles": "COCCOCCOCCOCCOC(=O)OC[n+]1ccc(N/C(=N/C#N)NCCCCCCOc2ccc(Cl)cc2)cc1.[Cl-]"}, {"compound_id": 3432656, "pref_name": "BUTYL CINNAMATE", "inchikey": "OHHIVLJVBNCSHV-MDZDMXLPSA-N", "inchi": "InChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3/b10-9+", "smiles": "CCCCOC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3212416, "pref_name": "TRIETHYL 1-(ACETYLAMINO)HEPTANE-1,1,7-TRICARBOXYLATE", "inchikey": "GWLOQRTYICVFMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31NO7/c1-5-24-15(21)12-10-8-9-11-13-18(19-14(4)20,16(22)25-6-2)17(23)26-7-3/h5-13H2,1-4H3,(H,19,20)", "smiles": "CCOC(=O)CCCCCCC(NC(=O)C)(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3258952, "pref_name": "ALENTEMOL", "inchikey": "TWUJBHBRYYTEDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3", "smiles": "CCCN(CCC)C1Cc2cccc3cc(O)cc(C1)c23"}, {"compound_id": 3237984, "pref_name": "THIAMINE THIOZOLE", "inchikey": "BKAWJIRCKVUVED-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3", "smiles": "Cc1ncsc1CCO"}, {"compound_id": 3215101, "pref_name": "1,1-DICHLORO-1-FLUOROETHANE", "inchikey": "FRCHKSNAZZFGCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3", "smiles": "CC(F)(Cl)Cl"}, {"compound_id": 3228096, "pref_name": "RHOEAGENINE", "inchikey": "XUYAYNRYVXHNOQ-GGPKGHCWSA-N", "smiles": "CN1CCC2=CC3=C(C=C2[C@@H]4[C@H]1C5=C([C@H](O4)O)C6=C(C=C5)OCO6)OCO3"}, {"compound_id": 3230673, "pref_name": "N-METHYL-N-(PYRIDINE-2-YL)FORMAMIDE", "inchikey": "DIRVEOCOAHGVJV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8N2O/c1-9(6-10)7-4-2-3-5-8-7/h2-6H,1H3", "smiles": "O=CN(C1=NC=CC=C1)C"}, {"compound_id": 2127342, "pref_name": "METHOXYAMINE", "inchikey": "GMPKIPWJBDOURN-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5NO/c1-3-2/h2H2,1H3", "smiles": "CON"}, {"compound_id": 3453966, "pref_name": "N-TERT-BUTYL-N'-(4-BUTYLBENZOYL)-2-ETHOXYBENZOHYDRAZIDE", "inchikey": "QXSMVCGTOSHISL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N2O3/c1-6-8-11-18-14-16-19(17-15-18)22(27)25-26(24(3,4)5)23(28)20-12-9-10-13-21(20)29-7-2/h9-10,12-17H,6-8,11H2,1-5H3,(H,25,27)", "smiles": "CCCCc1ccc(cc1)C(=O)NN(C(=O)c2ccccc2OCC)C(C)(C)C"}, {"compound_id": 3198753, "pref_name": "3-[BENZOYL(METHYL)AMINO]-20-(DIMETHYLAMINO)PREGNAN-4-YL ACETATE (PACHYSANDRINE A)", "inchikey": "ZQUSGHWWSCAMAR-BIVHXRCOSA-N", "inchi": "InChI=1S/C33H50N2O3/c1-21(34(5)6)25-15-16-26-24-13-14-28-30(38-22(2)36)29(35(7)31(37)23-11-9-8-10-12-23)18-20-33(28,4)27(24)17-19-32(25,26)3/h8-12,21,24-30H,13-20H2,1-7H3/t21?,24?,25-,26?,27?,28+,29?,30-,32-,33-/m1/s1", "smiles": "CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4OC(=O)C)N(C)C(=O)C5=CC=CC=C5)C)C)N(C)C"}, {"compound_id": 3456542, "pref_name": "ETHYL 5-(N-(4-METHOXY-6-METHYLPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "RFHMTMUDPYWOSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N6O6S/c1-5-26-12(21)9-7-15-20(3)11(9)27(23,24)19-14(22)18-13-16-8(2)6-10(17-13)25-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)", "smiles": "CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc2nc(C)cc(OC)n2"}, {"compound_id": 3460129, "pref_name": "METHYL AMINO(2-OXO-2H-CHROMEN-4-YL)METHYLENECARBAMATE", "inchikey": "HONVCOVSHUCNKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O4/c1-17-12(16)14-11(13)8-6-10(15)18-9-5-3-2-4-7(8)9/h2-6H,1H3,(H2,13,14,16)", "smiles": "COC(=O)\\N=C(\\N)/C1=CC(=O)Oc2ccccc12"}, {"compound_id": 3450269, "pref_name": "4-(3,4-DICHLOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "QOBKNHXVHUMQAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2NO/c15-12-6-5-9(7-13(12)16)14-11-4-2-1-3-10(11)8-18-17-14/h1-7H,8H2", "smiles": "Clc1ccc(cc1Cl)C2=NOCc3ccccc23"}, {"compound_id": 3233087, "pref_name": "VITAMIN K2", "inchikey": "PTWSIIUEOFZCHW-NTCAYCPXSA-N", "inchi": "InChI=1S/C21H24O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+", "smiles": "CC(C)=CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O"}, {"compound_id": 3214287, "pref_name": "BUTANE-1,4-DIYL DINONANOATE", "inchikey": "NSZQGANCYYPANK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O4/c1-3-5-7-9-11-13-17-21(23)25-19-15-16-20-26-22(24)18-14-12-10-8-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCC"}, {"compound_id": 3236246, "pref_name": "2,2'-(TETRADECYLIMINO)DIETHANOL", "inchikey": "CPHJEACXPATRSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCN(CCO)CCO"}, {"compound_id": 3435005, "pref_name": "N-(6-ETHOXYPYRIDAZIN-3-YLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "QWKBAUJZLCZHSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F2N4O3/c1-2-23-11-7-6-10(19-20-11)17-14(22)18-13(21)12-8(15)4-3-5-9(12)16/h3-7H,2H2,1H3,(H2,17,18,19,21,22)", "smiles": "CCOc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)nn1"}, {"compound_id": 3258656, "pref_name": "2-(2-(2-METHOXYETHOXY)ETHOXY)ETHYL ACRYLATE", "inchikey": "NMLCFUMBGQIRJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O5/c1-3-10(11)15-9-8-14-7-6-13-5-4-12-2/h3H,1,4-9H2,2H3", "smiles": "COCCOCCOCCOC(=O)C=C"}, {"compound_id": 3230409, "pref_name": "3-[3,4-BIS(ACETOXY)PHENYL]ACRYLIC ACID", "inchikey": "ZDIYGBWFISUTHI-GQCTYLIASA-N", "inchi": "InChI=1/C13H12O6/c1-8(14)18-11-5-3-10(4-6-13(16)17)7-12(11)19-9(2)15/h3-7H,1-2H3,(H,16,17)", "smiles": "O=C(O)C=CC1=CC=C(OC(=O)C)C(OC(=O)C)=C1"}, {"compound_id": 3260078, "pref_name": "DECANOYL-COENZYME A", "inchikey": "CNKJPHSEFDPYDB-HSJNEKGZSA-N", "inchi": "InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1", "smiles": "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCC"}, {"compound_id": 3445824, "pref_name": "4-FLUOROBENZOIC ACID[(4-(3-(DIMETHYLAMINO)PROPOXY)PHENYL)METHYLENE]HYDRAZIDE", "inchikey": "ILBVJYWFDPUSCH-KGENOOAVSA-N", "inchi": "InChI=1S/C19H22FN3O2/c1-23(2)12-3-13-25-18-10-4-15(5-11-18)14-21-22-19(24)16-6-8-17(20)9-7-16/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)/b21-14+", "smiles": "CN(C)CCCOc1ccc(\\C=N\\NC(=O)c2ccc(F)cc2)cc1"}, {"compound_id": 3193288, "pref_name": "1-(2,4-DICHLOROPHENYL)CYCLOPROPANECARBONYL CHLORIDE", "inchikey": "SSCVXWJUAAXOLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl3O/c11-6-1-2-7(8(12)5-6)10(3-4-10)9(13)14/h1-2,5H,3-4H2", "smiles": "ClC(=O)C1(CC1)c1ccc(Cl)cc1Cl"}, {"compound_id": 3257603, "pref_name": "3-METHYLHEXAN-2-ONE", "inchikey": "GYWYASONLSQZBB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O/c1-4-5-6(2)7(3)8/h6H,4-5H2,1-3H3", "smiles": "O=C(C)C(C)CCC"}, {"compound_id": 3199258, "pref_name": "4,7-METHANO-1H-INDENE, 6-(DIETHOXYMETHYL)-3A,4,5,6,7,7A-HEXAHYDRO-", "inchikey": "MKDRAXRIIOTPLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-3-16-15(17-4-2)14-9-10-8-13(14)12-7-5-6-11(10)12/h5-6,10-15H,3-4,7-9H2,1-2H3", "smiles": "CCOC(OCC)C1CC2CC1C3CC=CC23"}, {"compound_id": 3230684, "pref_name": "PROPANE, 2-(ETHENYLOXY)-2-METHYL-", "inchikey": "PGYJSURPYAAOMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-5-7-6(2,3)4/h5H,1H2,2-4H3", "smiles": "CC(C)(C)OC=C"}, {"compound_id": 3212825, "pref_name": "3-ETHYLPENT-1-YN-3-AMINE", "inchikey": "WHNOKDNCUNZBLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N/c1-4-7(8,5-2)6-3/h1H,5-6,8H2,2-3H3", "smiles": "CCC([NH3+])(CC)C#C"}, {"compound_id": 3257335, "pref_name": "1,2-DIHYDRO-1,3-DIMETHYL-4-[(METHYLPHENYLHYDRAZONO)METHYL]-2-OXOPYRIMIDINIUM CHLORIDE", "inchikey": "VTNDVRYGYRYJKM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18N4O.ClH/c1-16-10-9-13(17(2)14(16)19)11-15-18(3)12-7-5-4-6-8-12;/h4-11,13H,1-3H3;1H", "smiles": "[Cl-].O=C1N(C)C(C=NN(C=2C=CC=CC2)C)C=C[NH+]1C"}, {"compound_id": 3439342, "pref_name": "5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-2-(2-FLUOROETHYL)-2H-1,2,3-TRIAZOLE", "inchikey": "URFXIDMSSXKUNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl3FN3/c17-11-3-1-10(2-4-11)15-16(22-23(21-15)8-7-20)13-6-5-12(18)9-14(13)19/h1-6,9H,7-8H2", "smiles": "FCCn1nc(c2ccc(Cl)cc2)c(n1)c3ccc(Cl)cc3Cl"}, {"compound_id": 3206035, "pref_name": "GLYCERYL TRIRICINOLEATE", "inchikey": "ZEMPKEQAKRGZGQ-GXCCKLQBSA-N", "inchi": "InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25+,35-26+,36-27+", "smiles": "CCCCCCC(O)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CC(O)CCCCCC)OC(=O)CCCCCCC/C=C/CC(O)CCCCCC"}, {"compound_id": 3446839, "pref_name": "ACETIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER", "inchikey": "QDUYIMZOFQBASJ-KBRRSMIASA-N", "inchi": "InChI=1S/C28H22N2O7/c1-13(31)37-27-16-10-22-21(35-12-36-22)9-15(16)24(25-17(27)11-34-28(25)32)14-7-20-26(23(8-14)33-2)30-19-6-4-3-5-18(19)29-20/h3-10,17,24-25,27H,11-12H2,1-2H3/t17-,24+,25-,27+/m0/s1", "smiles": "COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](OC(=O)C)c6cc7OCOc7cc46"}, {"compound_id": 3259985, "pref_name": "DIPROGULIC ACID", "inchikey": "FWCBATIDXGJRMF-FLNNQWSLSA-N", "inchi": "InChI=1/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14)", "smiles": "O=C(O)C12OC3COC(OC3C2OC(O1)(C)C)(C)C"}, {"compound_id": 3199273, "pref_name": "2,3,4,6,7,8,9,10-OCTAHYDROPYRIMIDO[1,2-A]AZEPINIUM (P-TOLYLSULPHONATE)", "inchikey": "VAIAHWBLSPENDF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16N2.C7H8O3S/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H2;2-5H,1H3,(H,8,9,10)", "smiles": "Cc1ccc(cc1)S(=O)(=O)[O-].C2CCC3=[N+](CC2)CCCN3"}, {"compound_id": 3444797, "pref_name": "2-ETHYL-3-PHENYL-3H-QUINAZOLIN-4-ONE", "inchikey": "FDLSIWMJFKVWIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O/c1-2-15-17-14-11-7-6-10-13(14)16(19)18(15)12-8-4-3-5-9-12/h3-11H,2H2,1H3", "smiles": "CCC1=Nc2ccccc2C(=O)N1c3ccccc3"}, {"compound_id": 3441873, "pref_name": "N-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,14,17,26-TETRAKIS(4-AMINOBUTYL)-11-BENZYL-20-SEC-BUTYL-32-CARBAMOYL-1-(1H-INDOL-3-YL)-8,23-DIISOBUTYL-29-ISOPROPYL-34-METHYL-3,6,9,12,15,18,21,24,27,30-DECAOXO-4,7,10,13,16,19,22,25,28,31-DECAAZAPENTATRIACONTAN-2-YL)BENZAMIDE", "inchikey": "LDFQZRXXUULNFB-UIDMTDNKSA-N", "inchi": "InChI=1S/C80H127N17O12/c1-11-52(10)68(80(109)95-64(44-50(6)7)75(104)90-60(36-22-26-40-83)73(102)96-67(51(8)9)79(108)91-62(69(85)98)42-48(2)3)97-74(103)61(37-23-27-41-84)87-71(100)58(34-20-24-38-81)88-77(106)65(45-53-28-14-12-15-29-53)94-76(105)63(43-49(4)5)93-72(101)59(35-21-25-39-82)89-78(107)66(92-70(99)54-30-16-13-17-31-54)46-55-47-86-57-33-19-18-32-56(55)57/h12-19,28-33,47-52,58-68,86H,11,20-27,34-46,81-84H2,1-10H3,(H2,85,98)(H,87,100)(H,88,106)(H,89,107)(H,90,104)(H,91,108)(H,92,99)(H,93,101)(H,94,105)(H,95,109)(H,96,102)(H,97,103)/t52-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 2128502, "pref_name": "TONAPOFYLLINE", "inchikey": "ZWTVVWUOTJRXKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)", "smiles": "CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O"}, {"compound_id": 3196799, "pref_name": "3-(P-CUMENYL)-2-OCTYLPROPIONALDEHYDE", "inchikey": "OITFAOHCTDPSPO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H32O/c1-4-5-6-7-8-9-10-19(16-21)15-18-11-13-20(14-12-18)17(2)3/h11-14,16-17,19H,4-10,15H2,1-3H3", "smiles": "O=CC(CC1=CC=C(C=C1)C(C)C)CCCCCCCC"}, {"compound_id": 3445674, "pref_name": "ISORETULINE", "inchikey": "IJTKEUDLEABZCZ-OBXVOMKNSA-N", "inchi": "InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/b14-3-/t15-,16+,19-,20?,21+/m0/s1", "smiles": "C\\C=C/1\\CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H](CO)C3N(C(=O)C)c5ccccc45"}, {"compound_id": 3200593, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 16 EO", "inchikey": "AURNZFSTWDUYIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H92O18/c1-3-4-5-6-7-8-9-10-11-12-14-49-16-18-51-20-22-53-24-26-55-28-30-57-32-34-59-36-38-61-40-42-63-44-45-64-43-41-62-39-37-60-35-33-58-31-29-56-27-25-54-23-21-52-19-17-50-15-13-46(47)48-2/h3-45H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3250865, "pref_name": "4-(2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY)BUTYRYL CHLORIDE", "inchikey": "WBQWCMNVBGTAAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31ClO2/c1-7-19(3,4)15-11-12-17(23-13-9-10-18(21)22)16(14-15)20(5,6)8-2/h11-12,14H,7-10,13H2,1-6H3", "smiles": "CCC(C)(C)c1cc(c(OCCCC(=O)Cl)cc1)C(C)(C)CC"}, {"compound_id": 3225877, "pref_name": "BROMODIFLUOROACETYL CHLORIDE", "inchikey": "LYJKGSALBRSKNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2BrClF2O/c3-2(5,6)1(4)7", "smiles": "FC(F)(Br)C(Cl)=O"}, {"compound_id": 3450618, "pref_name": "N-(4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL)-4-NITROBENZENESULFONAMIDE", "inchikey": "HNRBZOZJKVPAPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F4N2O4S/c14-12-6-1-8(7-11(12)13(15,16)17)18-24(22,23)10-4-2-9(3-5-10)19(20)21/h1-7,18H", "smiles": "[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2ccc(F)c(c2)C(F)(F)F"}, {"compound_id": 3438745, "pref_name": "1-BENZHYDRYL-4-[1,3,7-TRIMETHYL-2,6(3H,7H)-DIOXO-1H-PURINE-8-AMINOPROPYL]-PIPERAZINE", "inchikey": "IKOKSFFWUGZELJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H35N7O2/c1-31-24-25(32(2)28(37)33(3)26(24)36)30-27(31)29-15-10-16-34-17-19-35(20-18-34)23(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,23H,10,15-20H2,1-3H3,(H,29,30)", "smiles": "CN1C(=O)N(C)c2nc(NCCCN3CCN(CC3)C(c4ccccc4)c5ccccc5)n(C)c2C1=O"}, {"compound_id": 3451392, "pref_name": "2-(6-METHOXYNAPHTHALEN-2-YL)-N-(4AHPHENOTHIAZIN-7-YL)PROPANAMIDE", "inchikey": "UGOOKPGYFRGNIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N2O2S/c1-16(17-7-8-19-14-21(30-2)11-9-18(19)13-17)26(29)27-20-10-12-23-25(15-20)31-24-6-4-3-5-22(24)28-23/h3-16,28H,1-2H3,(H,27,29)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)Nc3ccc4Nc5ccccc5Sc4c3"}, {"compound_id": 3453533, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(TRIMETHYLSILYL)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "VIDRAPIHUNFCBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClN3OSi/c1-6-14-15(18)16(21(2)20-14)17(22)19-11-12-7-9-13(10-8-12)23(3,4)5/h7-10H,6,11H2,1-5H3,(H,19,22)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(cc2)[Si](C)(C)C)c1Cl"}, {"compound_id": 3260412, "pref_name": "4-TERT-BUTYLCYCLOHEXYL CHLOROFORMATE", "inchikey": "YXFSGPPQRCUVRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19ClO2/c1-11(2,3)8-4-6-9(7-5-8)14-10(12)13/h8-9H,4-7H2,1-3H3", "smiles": "CC(C)(C)C1CCC(CC1)OC(Cl)=O"}, {"compound_id": 3220750, "pref_name": "N,N',3-TRIPHENYLCARBAZAMIDINE", "inchikey": "IIKIDHJZPRTCEK-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N4/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)23-22-18-14-8-3-9-15-18/h1-15,22H,(H2,20,21,23)", "smiles": "N(C=1C=CC=CC1)=C(NNC=2C=CC=CC2)NC=3C=CC=CC3"}, {"compound_id": 2124972, "pref_name": "PHENYLBUTAZONE", "inchikey": "VYMDGNCVAMGZFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3", "smiles": "CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O"}, {"compound_id": 3254398, "pref_name": "11-AZIDO-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-HEPTADECAFLUOROUNDECANE", "inchikey": "GYAWTXGPAGMMFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6F17N3/c12-4(13,2-1-3-30-31-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-3H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN=[N+]=[N-]"}, {"compound_id": 3449670, "pref_name": "(1R,2R,4R)-2,4-DICHLORO-1-(2-CHLOROVINYL)-1-METHYL-5-METHYLENECYCLOHEXANE", "inchikey": "UIGKAXNXTQIYIW-XWUSIBNTSA-N", "inchi": "InChI=1S/C10H13Cl3/c1-7-6-10(2,3-4-11)9(13)5-8(7)12/h3-4,8-9H,1,5-6H2,2H3/b4-3+/t8-,9-,10+/m1/s1", "smiles": "C[C@@]1(CC(=C)[C@H](Cl)C[C@H]1Cl)\\C=C\\Cl"}, {"compound_id": 3455644, "pref_name": "2-(2-CHLORO-4-(TRIFLUOROMETHOXY)PHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "IELQXUDHWGPALZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H6ClF5N2O2S/c16-8-6-7(25-15(19,20)21)4-5-11(8)23-14(24)22-13(26-23)12-9(17)2-1-3-10(12)18/h1-6H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3ccc(OC(F)(F)F)cc3Cl"}, {"compound_id": 3245013, "pref_name": "DAZOXIBEN", "inchikey": "XQGZSYKGWHUSDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)", "smiles": "O=C(O)c1ccc(OCCn2ccnc2)cc1"}, {"compound_id": 3235791, "pref_name": "4-[[4-[[(3,6-DICHLOROPYRIDAZIN-4-YL)CARBONYL]AMINO]-2-SULPHOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "QMDPJAHMESDXOK-UHFFFAOYSA-N", "inchi": "InChI=1/C21H13Cl2N7O10S2/c22-15-8-12(18(23)28-26-15)19(31)24-9-1-6-13(14(7-9)42(38,39)40)25-27-16-17(21(33)34)29-30(20(16)32)10-2-4-11(5-3-10)41(35,36)37/h1-8,16H,(H,24,31)(H,33,34)(H,35,36,37)(H,38,39,40)", "smiles": "O=C(O)C1=NN(C(=O)C1N=NC2=CC=C(C=C2S(=O)(=O)O)NC(=O)C3=CC(Cl)=NN=C3Cl)C4=CC=C(C=C4)S(=O)(=O)O"}, {"compound_id": 3226849, "pref_name": "4,4',4''-(1-VINYL-2-YLIDENE)TRIANISOLE", "inchikey": "DMGVRXGFVGFXGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22O3/c1-24-20-10-4-17(5-11-20)16-23(18-6-12-21(25-2)13-7-18)19-8-14-22(26-3)15-9-19/h4-16H,1-3H3", "smiles": "COc1ccc(C=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1"}, {"compound_id": 3455790, "pref_name": "4,6-DIMETHYL-2-(1H-1,2,4-TRIAZOL-1-YL)PYRIMIDINE", "inchikey": "QFAFBSIQZYFRJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N5/c1-6-3-7(2)12-8(11-6)13-5-9-4-10-13/h3-5H,1-2H3", "smiles": "Cc1cc(C)nc(n1)n2cncn2"}, {"compound_id": 3430895, "pref_name": "ISONICOTINONITRILE", "inchikey": "GPHQHTOMRSGBNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H", "smiles": "N#Cc1ccncc1"}, {"compound_id": 3246663, "pref_name": "DISODIUM 8-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]-5-[[4-[(PHENYLSULPHONYL)OXY]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "KSZNUSASVDLFBT-UHFFFAOYSA-L", "inchi": "InChI=1/C34H24N6O11S3.2Na/c41-40(42)25-12-17-33(34(20-25)53(46,47)48)35-22-6-8-23(9-7-22)36-39-32-19-18-31(29-16-15-28(21-30(29)32)52(43,44)45)38-37-24-10-13-26(14-11-24)51-54(49,50)27-4-2-1-3-5-27;;/h1-21,35H,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC3=CC=C(N=NC4=CC=C(OS(=O)(=O)C=5C=CC=CC5)C=C4)C=6C=CC(=CC36)S(=O)(=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3257869, "pref_name": "ACETAMIDE, N-[5-[BIS(2-BUTOXYETHYL)AMINO]-2-[(5-NITRO-2-THIAZOLYL)AZO]PHENYL]-", "inchikey": "VGJJSEWJLPZTRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34N6O5S/c1-4-6-12-33-14-10-28(11-15-34-13-7-5-2)19-8-9-20(21(16-19)25-18(3)30)26-27-23-24-17-22(35-23)29(31)32/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,25,30)/b27-26+", "smiles": "CCCCOCCN(CCOCCCC)c1cc(NC(=O)C)c(cc1)N=Nc1ncc(s1)[N+](=O)[O-]"}, {"compound_id": 3248803, "pref_name": "SODIUM 2-AMINO-5-NITROBENZENESULPHONATE", "inchikey": "VTMRGLXTSDVXAE-UHFFFAOYSA-M", "smiles": "[Na+].Nc1ccc(cc1S([O-])(=O)=O)[N+]([O-])=O"}, {"compound_id": 3446332, "pref_name": "ETHYL 4-[(5-METHYLPYRIDIN-2-YL)AMINO]-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "AEPYCDGCKJJMTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N5O2/c1-3-28-21(27)17-12-23-20-16(13-24-26(20)15-7-5-4-6-8-15)19(17)25-18-10-9-14(2)11-22-18/h4-13H,3H2,1-2H3,(H,22,23,25)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4ccc(C)cn4"}, {"compound_id": 3235413, "pref_name": "VALERYL CHLORIDE", "inchikey": "XGISHOFUAFNYQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO/c1-2-3-4-5(6)7/h2-4H2,1H3", "smiles": "CCCCC(Cl)=O"}, {"compound_id": 3455100, "pref_name": "N-(4-TERT-BUTYLBENZYL)-6-ETHYL-2-METHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "YTHFHWXMMDQLSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N3O/c1-6-15-9-12-17-18(15)23-24(5)19(17)20(25)22-13-14-7-10-16(11-8-14)21(2,3)4/h7-8,10-11,15H,6,9,12-13H2,1-5H3,(H,22,25)", "smiles": "CCC1CCc2c1nn(C)c2C(=O)NCc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3444878, "pref_name": "1,3-DIETHYL-5-(4-(4-OXO-4H-CHROMEN-2-YL)BENZYLIDENE)-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "KMMNTIWFTJFJBN-AQTBWJFISA-N", "inchi": "InChI=1S/C23H20N2O3S/c1-3-24-18(22(27)25(4-2)23(24)29)13-15-9-11-16(12-10-15)21-14-19(26)17-7-5-6-8-20(17)28-21/h5-14H,3-4H2,1-2H3/b18-13-", "smiles": "CCN1C(=S)N(CC)\\C(=C/c2ccc(cc2)C3=CC(=O)c4ccccc4O3)\\C1=O"}, {"compound_id": 3446879, "pref_name": "3-MERCAPTO-4 PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "PUGUFBAPNSPHHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3S/c12-8-10-9-6-11(8)7-4-2-1-3-5-7/h1-6H,(H,10,12)", "smiles": "Sc1nncn1c2ccccc2"}, {"compound_id": 3211218, "pref_name": "DELTA(1)-PIPERIDINE-2-CARBOXYLIC ACID", "inchikey": "GEJXSVNGWOSZPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)", "smiles": "OC(=O)C1=NCCCC1"}, {"compound_id": 3239439, "pref_name": "NARANOL", "inchikey": "RQYOELZDSAMKIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO2/c1-12-10-19(2)11-14-9-16-15-6-4-3-5-13(15)7-8-17(16)21-18(12,14)20/h3-8,12,14,20H,9-11H2,1-2H3", "smiles": "CC1CN(C)CC2Cc3c(OC12O)ccc4ccccc34"}, {"compound_id": 3449025, "pref_name": "1-BENZYL-3-(HYDROXY(4-PHENOXYPHENYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "BACTXILEMUXJMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25NO3/c27-24(20-13-15-22(16-14-20)29-21-10-5-2-6-11-21)23-12-7-17-26(25(23)28)18-19-8-3-1-4-9-19/h1-6,8-11,13-16,23-24,27H,7,12,17-18H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccc(Oc4ccccc4)cc3"}, {"compound_id": 3430076, "pref_name": "OBACUNONE", "inchikey": "MAYJEFRPIKEYBL-OASIGRBWSA-N", "inchi": "InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1", "smiles": "CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]3(C)[C@@H]2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c6cocc6"}, {"compound_id": 3231523, "pref_name": "P-PENTYLPHENYL P-PENTYLBENZOATE", "inchikey": "VWDNHTVWLXZZEK-UHFFFAOYSA-N", "inchi": "InChI=1/C23H30O2/c1-3-5-7-9-19-11-15-21(16-12-19)23(24)25-22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3", "smiles": "O=C(OC1=CC=C(C=C1)CCCCC)C2=CC=C(C=C2)CCCCC"}, {"compound_id": 3196542, "pref_name": "PIDOLACETAMOL", "inchikey": "MLJROESCSXWNAJ-NSHDSACASA-N", "inchi": "InChI=1S/C13H14N2O4/c1-8(16)14-9-2-4-10(5-3-9)19-13(18)11-6-7-12(17)15-11/h2-5,11H,6-7H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1", "smiles": "CC(=O)Nc1ccc(OC(=O)[C@@H]2CCC(=O)N2)cc1"}, {"compound_id": 3219749, "pref_name": "CHITOBIOSE", "inchikey": "VUALREFPJJODHZ-JTCHKQLLSA-N", "inchi": "InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-/m0/s1", "smiles": "N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@H](O)CO"}, {"compound_id": 3258196, "pref_name": "SODIUM HYDROXYMETHANESULFONATE", "inchikey": "UOULCEYHQNCFFH-UHFFFAOYSA-M", "inchi": "InChI=1/CH4O4S.Na/c2-1-6(3,4)5;/h2H,1H2,(H,3,4,5);/q;+1/p-1", "smiles": "[Na+].OCS(=O)(=O)[O-]"}, {"compound_id": 3254743, "pref_name": "3-BUTYL-2-[3-(3-BUTYL-(3H)-BENZOTHIAZOL-2-YLIDENE)PROPEN-1-YL]BENZOTHIAZOLIUM IODIDE", "inchikey": "VBFRASUJWLKNDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29N2S2/c1-3-5-18-26-20-12-7-9-14-22(20)28-24(26)16-11-17-25-27(19-6-4-2)21-13-8-10-15-23(21)29-25/h7-17H,3-6,18-19H2,1-2H3/q+1", "smiles": "[I-].CCCCN1C(Sc2ccccc12)=CC=Cc3sc4ccccc4[n+]3CCCC"}, {"compound_id": 3197117, "pref_name": "[(P-BROMOPHENOXY)METHYL]OXIRANE", "inchikey": "YKUYKENINQNULY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9BrO2/c10-7-1-3-8(4-2-7)11-5-9-6-12-9/h1-4,9H,5-6H2", "smiles": "BrC1=CC=C(OCC2OC2)C=C1"}, {"compound_id": 3251573, "pref_name": "DIPROPYLENE GLYCOL DIMETHYL ETHER", "inchikey": "XOHUEYCVLUUEJJ-UWTATZPHSA-N", "inchi": "InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1", "smiles": "OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O"}, {"compound_id": 3237752, "pref_name": "(2H)FORMIC (2)ACID", "inchikey": "BDAGIHXWWSANSR-PFUFQJKNSA-N", "inchi": "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/i1D/hD", "smiles": "O([2H])C(=O)[2H]"}, {"compound_id": 3229178, "pref_name": "AR-E22 7-(CHLOROMETHYL)BENZ(A)ANTHRACENE", "inchikey": "KUEKYPPUOKZVFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl/c20-12-19-16-8-4-2-6-14(16)11-18-15-7-3-1-5-13(15)9-10-17(18)19/h1-11H,12H2", "smiles": "ClCc1c2ccccc2cc3c1ccc4ccccc34"}, {"compound_id": 3442064, "pref_name": "1-CYCLOPROPYL-3-((4-ETHOXYPHENYL)(HYDROXY)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "ISFCHRGANLSTNH-PFONDFGASA-N", "inchi": "InChI=1S/C16H17NO4/c1-2-21-12-7-3-10(4-8-12)15(19)14-13(18)9-17(16(14)20)11-5-6-11/h3-4,7-8,11,19H,2,5-6,9H2,1H3/b15-14-", "smiles": "CCOc1ccc(cc1)\\C(=C\\2/C(=O)CN(C3CC3)C2=O)\\O"}, {"compound_id": 3195973, "pref_name": "TERT-BUTYL PEROXYACETATE", "inchikey": "SWAXTRYEYUTSAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-5(7)8-9-6(2,3)4/h1-4H3", "smiles": "CC(=O)OOC(C)(C)C"}, {"compound_id": 3457608, "pref_name": "ACONITANE-8,13,14,15-TETROL,4-(METHOXYMETHYL)-20-METHYL-1,6,16-TRIMETHOXY-14-BENZOATE(1-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)", "inchikey": "MDFCJNFOINXVSU-MMNMYEMUSA-N", "inchi": "InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18+,19-,20-,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1", "smiles": "COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](O)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@H]([C@H](OC)[C@H]13)C4N(C)C2"}, {"compound_id": 3255826, "pref_name": "2-IODOSYLBENZOIC ACID", "inchikey": "IFPHDUVGLXEIOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)", "smiles": "OC(=O)c1c(cccc1)[I]=O"}, {"compound_id": 3221677, "pref_name": "N,N''-PROPANE-1,3-DIYLBIS[N'-OCTADECYLUREA]", "inchikey": "UZXKVMHAGOJYHP-UHFFFAOYSA-N", "inchi": "InChI=1/C41H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-40(46)44-38-35-39-45-41(47)43-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3,(H2,42,44,46)(H2,43,45,47)", "smiles": "O=C(NCCCNC(=O)NCCCCCCCCCCCCCCCCCC)NCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3214093, "pref_name": "BENZENEMETHANOL, .ALPHA.-ETHYL-4-METHOXY-", "inchikey": "RELLLNVFFUWXHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7,10-11H,3H2,1-2H3", "smiles": "CCC(O)c1ccc(OC)cc1"}, {"compound_id": 3249442, "pref_name": "(E)-1-(4-IMIDAZOL-1-YLPHENYL)-3-[4-(METHYLAMINO)PHENYL]PROP-2-EN-1-ONE", "inchikey": "KMDOGQAGZRZRPI-NYYWCZLTSA-N", "inchi": "InChI=1S/C19H17N3O/c1-20-17-7-2-15(3-8-17)4-11-19(23)16-5-9-18(10-6-16)22-13-12-21-14-22/h2-14,20H,1H3/b11-4+", "smiles": "CNc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)n1ccnc1"}, {"compound_id": 3222125, "pref_name": "1-(2-HYDROXY-5-TERT-NONYLPHENYL)ETHAN-1-ONE OXIME", "inchikey": "JYMCOARJJBRNPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO2/c1-13(18-20)15-12-14(9-10-16(15)19)8-6-5-7-11-17(2,3)4/h9-10,12-13,15H,5-8,11H2,1-4H3", "smiles": "CC(NO)=C/1C=C(CCCCCC(C)(C)C)C=CC1=O"}, {"compound_id": 3259252, "pref_name": "PENTAQUINE", "inchikey": "VKXQZROIIKPELG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27N3O/c1-14(2)19-9-5-4-6-10-20-17-13-16(22-3)12-15-8-7-11-21-18(15)17/h7-8,11-14,19-20H,4-6,9-10H2,1-3H3", "smiles": "COC1=CC(NCCCCCNC(C)C)=C2N=CC=CC2=C1"}, {"compound_id": 3192917, "pref_name": "IMIPRAMINOXIDE", "inchikey": "QZIQORUGXBPDSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3", "smiles": "CN(C)(=O)CCCN1c2ccccc2CCc2ccccc12"}, {"compound_id": 3200382, "pref_name": "N-[4-[[5-TERT-BUTYL-2-HYDROXYPHENYL]AZO]PHENYL]BENZAMIDE", "inchikey": "CYESRZCGNJEARP-UHFFFAOYSA-N", "inchi": "InChI=1/C23H23N3O2/c1-23(2,3)17-9-14-21(27)20(15-17)26-25-19-12-10-18(11-13-19)24-22(28)16-7-5-4-6-8-16/h4-15,27H,1-3H3,(H,24,28)", "smiles": "O=C(NC1=CC=C(N=NC2=CC(=CC=C2O)C(C)(C)C)C=C1)C=3C=CC=CC3"}, {"compound_id": 3211579, "pref_name": "4-(4-AMINO-1-NAPHTHYLAZO)BENZENESULPHONIC ACID", "inchikey": "OOXOSYJUYWJBFW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N3O3S/c17-15-9-10-16(14-4-2-1-3-13(14)15)19-18-11-5-7-12(8-6-11)23(20,21)22/h1-10H,17H2,(H,20,21,22)", "smiles": "OS(=O)(=O)c3ccc(N=Nc1ccc(N)c2ccccc12)cc3"}, {"compound_id": 2318872, "pref_name": "KD7040", "inchikey": "ZJFFPGMGWOEQLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O2S/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3", "smiles": "CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1"}, {"compound_id": 3434525, "pref_name": "N'-TERT-BUTYL-2,2,4-TRIMETHYL-N'-(2-NITROBENZOYL)-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "UKFRUHIAQFWPDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O5/c1-14-15(11-12-19-17(14)13-23(5,6)31-19)20(27)24-25(22(2,3)4)21(28)16-9-7-8-10-18(16)26(29)30/h7-12H,13H2,1-6H3,(H,24,27)", "smiles": "Cc1c2CC(C)(C)Oc2ccc1C(=O)NN(C(=O)c3ccccc3[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 3257063, "pref_name": "3,3,10,10-TETRAMETHOXY-2,11-DIOXA-3,10-DISILADODECANE", "inchikey": "GFKCWAROGHMSTC-UHFFFAOYSA-N", "smiles": "CO[Si](CCCCCC[Si](OC)(OC)OC)(OC)OC"}, {"compound_id": 3460725, "pref_name": "4'-METHOXY-5,7,3',5'-TETRAHYDROXYFLAVANONE-3-O-BETA-DRHAMNOPYRANOSYL-(1->2)-BETA-D-RHAMNOPYRANOSIDE", "inchikey": "IHNVQYQTTWTESZ-VGLXBWPQSA-N", "inchi": "InChI=1S/C28H34O16/c1-8-17(33)20(36)22(38)27(40-8)44-26-21(37)18(34)9(2)41-28(26)43-25-19(35)16-12(30)6-11(29)7-15(16)42-23(25)10-4-13(31)24(39-3)14(32)5-10/h4-9,17-18,20-23,25-34,36-38H,1-3H3/t8-,9-,17-,18-,20+,21+,22+,23-,25+,26+,27+,28+/m1/s1", "smiles": "COc1c(O)cc(cc1O)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O"}, {"compound_id": 3440383, "pref_name": "PROTHIOCONAZOLE", "inchikey": "MNHVNIJQQRJYDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)", "smiles": "OC(CN1N=CNC1=S)(Cc2ccccc2Cl)C3(Cl)CC3"}, {"compound_id": 2126774, "pref_name": "FOSCARNET", "inchikey": "ZJAOAACCNHFJAH-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)", "smiles": "O=C(O)P(=O)(O)O"}, {"compound_id": 3447989, "pref_name": "N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)ISOBUTYRAMIDE", "inchikey": "ZUHUXIJJWZONAC-RGEXLXHISA-N", "inchi": "InChI=1S/C15H15F3N2OS/c1-9(2)13(21)19-14-20(8-10(3)22-14)12-6-4-5-11(7-12)15(16,17)18/h4-9H,1-3H3/b19-14-", "smiles": "CC(C)C(=O)\\N=C\\1/SC(=CN1c2cccc(c2)C(F)(F)F)C"}, {"compound_id": 3210311, "pref_name": "SSR126768", "inchikey": "UENRBNCNIZQNTR-XIFFEERXSA-N", "inchi": "InChI=1S/C33H31Cl2N3O4/c1-5-37(19-21-7-6-14-36-18-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(41-3)17-30(23)42-4/h6-18H,5,19-20H2,1-4H3/t33-/m0/s1", "smiles": "CCN(CC1=CN=CC=C1)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C"}, {"compound_id": 3231756, "pref_name": "MIFOBATE", "inchikey": "VQHUQHAPWMNBLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17ClO7P2/c1-15-20(13,16-2)11(19-21(14,17-3)18-4)9-5-7-10(12)8-6-9/h5-8,11H,1-4H3", "smiles": "CO[P](=O)(OC)OC(c1ccc(Cl)cc1)[P](=O)(OC)OC"}, {"compound_id": 3219348, "pref_name": "5-BROMO-2-HYDROXY-4-METHOXYBENZOPHENONE", "inchikey": "QUHNPDOXVFJYCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrO3/c1-18-13-8-12(16)10(7-11(13)15)14(17)9-5-3-2-4-6-9/h2-8,16H,1H3", "smiles": "COc1cc(O)c(cc1Br)C(=O)c1ccccc1"}, {"compound_id": 3242096, "pref_name": "N-(4-AMINOPHENYL)MALEIMIDE", "inchikey": "XOPCHXSYQHXLHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O2/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(12)14/h1-6H,11H2", "smiles": "Nc1ccc(cc1)N1C(=O)C=CC1=O"}, {"compound_id": 3241407, "pref_name": "BENZENEMETHANOL, 4-AMINO-.ALPHA.-(4-AMINOPHENYL)-.ALPHA.-[4-(PHENYLAMINO)PHENYL]-", "inchikey": "PKYBTWMTSARYJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N3O/c26-21-12-6-18(7-13-21)25(29,19-8-14-22(27)15-9-19)20-10-16-24(17-11-20)28-23-4-2-1-3-5-23/h1-17,28-29H,26-27H2", "smiles": "Nc1ccc(cc1)C(O)(c1ccc(N)cc1)c1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3235908, "pref_name": "2,4-DIHYDRO-4-[[2-HYDROXY-5-(METHYLSULPHONYL)-4-NITROPHENYL]AZO]-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "MOWONGIRBKAENJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15N5O6S/c1-10-16(17(24)21(20-10)11-6-4-3-5-7-11)19-18-12-8-15(29(2,27)28)13(22(25)26)9-14(12)23/h3-9,16,23H,1-2H3", "smiles": "O=C1N(N=C(C)C1N=NC=2C=C(C(=CC2O)[N+](=O)[O-])S(=O)(=O)C)C=3C=CC=CC3"}, {"compound_id": 3432323, "pref_name": "1-(1H-INDOL-2-YL)-2-PHENYLETHANONE ", "inchikey": "ZPNWJGPRXXTUNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO/c18-16(10-12-6-2-1-3-7-12)15-11-13-8-4-5-9-14(13)17-15/h1-9,11,17H,10H2", "smiles": "O=C(Cc1ccccc1)c2cc3ccccc3[nH]2"}, {"compound_id": 3220140, "pref_name": "S-METOLACHLOR", "inchikey": "WVQBLGZPHOPPFO-LBPRGKRZSA-N", "smiles": "CCc1cccc(C)c1N([C@@H](C)COC)C(=O)CCl"}, {"compound_id": 3240285, "pref_name": "1-(2-ETHYL-BUTYL)-CYCLOHEXANECARBOXYLIC ACID", "inchikey": "XRKJBJLXKLOLKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-3-11(4-2)10-13(12(14)15)8-6-5-7-9-13/h11H,3-10H2,1-2H3,(H,14,15)", "smiles": "CCC(CC)CC1(CCCCC1)C(O)=O"}, {"compound_id": 3457702, "pref_name": "3-(4-CHLOROBENZYL)-6,8-DIIODO-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "LYSZCAJNYLPUSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClI2N2O/c1-9-20-15-13(6-12(18)7-14(15)19)16(22)21(9)8-10-2-4-11(17)5-3-10/h2-7H,8H2,1H3", "smiles": "CC1=Nc2c(I)cc(I)cc2C(=O)N1Cc3ccc(Cl)cc3"}, {"compound_id": 3194205, "pref_name": "1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE", "inchikey": "FFBDFADSZUINTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)", "smiles": "CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O"}, {"compound_id": 3254567, "pref_name": "TRIMETHYLSILYL ISOCYANATE", "inchikey": "NIZHERJWXFHGGU-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NOSi/c1-7(2,3)5-4-6/h1-3H3", "smiles": "O=C=N[Si](C)(C)C"}, {"compound_id": 3199654, "pref_name": "2-[[4-[[2-(CARBAMOYLAMINO)-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE]AMINO]PHENYL]ETHYLAMINO]ACETAMIDE", "inchikey": "PMHOFGLSMYOLRF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H21N5O3/c1-3-23(10-17(19)25)13-6-4-12(5-7-13)21-14-8-11(2)16(24)9-15(14)22-18(20)26/h4-9H,3,10H2,1-2H3,(H2,19,25)(H3,20,22,26)", "smiles": "O=C(N)NC1=CC(=O)C(=CC1=NC2=CC=C(C=C2)N(CC(=O)N)CC)C"}, {"compound_id": 3255503, "pref_name": "2-CHLORO-1-METHYLCYCLOPROPANECARBOXYLIC ACID", "inchikey": "UDAHHJRBNYAHSW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7ClO2/c1-5(4(7)8)2-3(5)6/h3H,2H2,1H3,(H,7,8)", "smiles": "O=C(O)C1(C)CC1Cl"}, {"compound_id": 3259600, "pref_name": "1-CARBOXY-7-(DIMETHYLAMINO)-3,4-DIHYDROXYPHENOXAZIN-5-IUM CHLORIDE", "inchikey": "XDYRJZQEGXNVIT-UHFFFAOYSA-M", "inchi": "InChI=1/C15H12N2O5.ClH/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19;/h3-6H,1-2H3,(H2-,16,18,19,20,21);1H", "smiles": "[Cl-].O=C(O)C1=CC(O)=C(O)C2=[O+]C=3C=C(C=CC3N=C21)N(C)C"}, {"compound_id": 3435545, "pref_name": "ARACHIDIN-2", "inchikey": "WWFOQQIWOKJBSJ-SNAWJCMRSA-N", "inchi": "InChI=1S/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-9,11-12,20-22H,10H2,1-2H3/b5-4+", "smiles": "CC(=CCc1c(O)cc(\\C=C\\c2ccc(O)cc2)cc1O)C"}, {"compound_id": 3431845, "pref_name": "2-HYDRAZINYL-4-METHYLBENZO[D]THIAZOLE ", "inchikey": "DYWNRVWOUASMDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3S/c1-5-3-2-4-6-7(5)10-8(11-9)12-6/h2-4H,9H2,1H3,(H,10,11)", "smiles": "Cc1cccc2sc(NN)nc12"}, {"compound_id": 2321585, "pref_name": "ADELMIDROL", "inchikey": "PAHZPHDAJQIETD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)", "smiles": "O=C(CCCCCCCC(=O)NCCO)NCCO"}, {"compound_id": 3453872, "pref_name": "RAC-4-PENTENYL-2-[N-(1H-IMIDAZOL-1-YLCARBONYL)METHYLAMINO]BUTANOATE", "inchikey": "RSRVVKZOXCYALY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O3/c1-4-6-7-10-20-13(18)12(5-2)16(3)14(19)17-9-8-15-11-17/h4,8-9,11-12H,1,5-7,10H2,2-3H3", "smiles": "CCC(N(C)C(=O)n1ccnc1)C(=O)OCCCC=C"}, {"compound_id": 3196363, "pref_name": "611-631-1", "inchikey": "WJXSOVAGEAAECT-UHFFFAOYSA-N", "smiles": "CC[Si](ON=C(C)C)(ON=C(C)C)ON=C(C)C"}, {"compound_id": 3457372, "pref_name": "(S)-2-(1-HYDROXY-3-METHYLBUT-2-YLAMINO)-6-[3-(2-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "NTHMDBBWWNTVAZ-SFHVURJKSA-N", "inchi": "InChI=1S/C23H28N8O/c1-14(2)11-18(32)28-23-29-21(19-22(30-23)31(13-26-19)15(3)4)27-17-8-5-7-16(12-17)20-24-9-6-10-25-20/h5-10,12-15,18,32H,11H2,1-4H3,(H2,27,28,29,30)/t18-/m0/s1", "smiles": "CC(C)C[C@H](O)Nc1nc(Nc2cccc(c2)c3ncccn3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3224476, "pref_name": "ISOAMYL ACETOACETATE", "inchikey": "XHRGPLDMNNGHCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3", "smiles": "CC(C)CCOC(=O)CC(=O)C"}, {"compound_id": 3449733, "pref_name": "1-(4-ISOBUTOXYBUTOXY)-4-PHENOXYBENZENE", "inchikey": "XFHOWYMIURYWDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O3/c1-17(2)16-21-14-6-7-15-22-18-10-12-20(13-11-18)23-19-8-4-3-5-9-19/h3-5,8-13,17H,6-7,14-16H2,1-2H3", "smiles": "CC(C)COCCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3236726, "pref_name": "BENZENAMINE, 3,3'-[1,3-PHENYLENEBIS(OXY)]BIS-", "inchikey": "DKKYOQYISDAQER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O2/c19-13-4-1-6-15(10-13)21-17-8-3-9-18(12-17)22-16-7-2-5-14(20)11-16/h1-12H,19-20H2", "smiles": "Nc1cc(Oc2cc(Oc3cc(N)ccc3)ccc2)ccc1"}, {"compound_id": 3427955, "pref_name": "4-METHOXY ETHYL CINNAMATE", "inchikey": "DHNGCHLFKUPGPX-RMKNXTFCSA-N", "inchi": "InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+", "smiles": "CCOC(=O)\\C=C\\c1ccc(OC)cc1"}, {"compound_id": 3231608, "pref_name": "ASTEROMYCIN", "inchikey": "AMNAZJFEONUVTD-JSIPAXRHSA-N", "inchi": "InChI=1S/C16H25N7O8/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30)/t6?,9-,10-,11+,12-,15+/m0/s1", "smiles": "O=C(NC(C(=O)N[C@@H]2[C@H](O[C@@H](N1C(=O)N=C(N)/C=C/1)[C@H](O)[C@H]2O)C(=O)N)CO)CNC"}, {"compound_id": 3224045, "pref_name": "2-CHLORO-5-(CHLOROMETHYL)PYRIDINE", "inchikey": "SKCNYHLTRZIINA-UHFFFAOYSA-N", "smiles": "ClC1=NC=C(C=C1)CCl"}, {"compound_id": 3230743, "pref_name": "2-PYRIDINEMETHANAMINE", "inchikey": "WOXFMYVTSLAQMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2", "smiles": "NCc1ncccc1"}, {"compound_id": 2320917, "pref_name": "PRATOSARTAN", "inchikey": "KCTFTBCZZUBAKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)", "smiles": "CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CCCC2"}, {"compound_id": 3460535, "pref_name": "N-(2-NITROPHENYL)-2-[(2-OXO-3-(4-METHYLPHENYL)-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "TTYKDAULWWPSRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N6O4S/c1-15-10-12-16(13-11-15)22-24(33)28-23-17-6-2-3-7-18(17)27-25(30(23)29-22)36-14-21(32)26-19-8-4-5-9-20(19)31(34)35/h2-13H,14H2,1H3,(H,26,32)", "smiles": "Cc1ccc(cc1)C2=NN3C(=Nc4ccccc4C3=NC2=O)SCC(=O)Nc5ccccc5[N+](=O)[O-]"}, {"compound_id": 3214451, "pref_name": "AVERMECTIN B1A", "inchikey": "RRZXIRBKKLTSOM-XPNPUAGNSA-N", "inchi": "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1", "smiles": "CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)C=CC=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C"}, {"compound_id": 3232108, "pref_name": "FR-33", "inchikey": "YJPFLFAWBYRCEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23FN2O3/c1-21-17(24)13-19(18(21)25)8-11-22(12-9-19)10-2-3-16(23)14-4-6-15(20)7-5-14/h4-7H,2-3,8-13H2,1H3", "smiles": "CN1C(=O)CC2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O"}, {"compound_id": 3246624, "pref_name": "TRISODIUM 5-AMINO-3-[[4-[[4-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]PHENYL]AZO]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "YBDCRIBGAOBGMN-UHFFFAOYSA-K", "inchi": "InChI=1/C32H24N8O11S3.3Na/c33-18-1-10-24-16(11-18)13-26(53(46,47)48)29(31(24)41)39-37-21-6-2-19(3-7-21)35-36-20-4-8-22(9-5-20)38-40-30-27(54(49,50)51)14-17-12-23(52(43,44)45)15-25(34)28(17)32(30)42;;;/h1-15,41-42H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(N)C2=C(O)C(N=NC3=CC=C(N=NC4=CC=C(N=NC=5C(O)=C6C=CC(N)=CC6=CC5S(=O)(=O)[O-])C=C4)C=C3)=C(C=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 3195669, "pref_name": "4,4'-HEXYLIDENEBISPHENOL", "inchikey": "AYADRHKBOQJWQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O2/c19-17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(20)14-10-16/h7-14,19-20H,1-6H2", "smiles": "CCCCCC(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3214258, "pref_name": "1,5-NAPHTHALENEDISULFONIC ACID, 3-[[3-METHOXY-4-[(METHYLSULFONYL)AMINO]PHENYL]AZO]-", "inchikey": "ROWHQOFXHWIFGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O9S3/c1-30-16-9-11(6-7-15(16)21-31(2,22)23)19-20-12-8-14-13(18(10-12)33(27,28)29)4-3-5-17(14)32(24,25)26/h3-10,21H,1-2H3,(H,24,25,26)(H,27,28,29)/b20-19-", "smiles": "COc1cc(ccc1NS(=O)(=O)C)N=Nc1cc2c(cccc2c(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3430174, "pref_name": "N-(4-(DIFLUOROMETHYL)PHENYL)-2-(2-(4-METHOXYPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "GPAQZOZNMRQROH-GFMRDNFCSA-N", "inchi": "InChI=1S/C20H19F2N3O2S/c1-25-16(11-18(26)23-14-5-3-13(4-6-14)19(21)22)12-28-20(25)24-15-7-9-17(27-2)10-8-15/h3-10,12,19H,11H2,1-2H3,(H,23,26)/b24-20-", "smiles": "COc1ccc(cc1)\\N=C\\2/SC=C(CC(=O)Nc3ccc(cc3)C(F)F)N2C"}, {"compound_id": 2128655, "pref_name": "VERNAKALANT HYDROCHLORIDE", "inchikey": "JMHYCBFEEFHTMK-IIUXMCBISA-N", "inchi": "InChI=1S/C20H31NO4.ClH/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21;/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3;1H/t16-,17-,18-;/m1./s1", "smiles": "COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC.Cl"}, {"compound_id": 2320933, "pref_name": "PROSCILLARIDIN", "inchikey": "MYEJFUXQJGHEQK-ALRJYLEOSA-N", "inchi": "InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3440679, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(4-(1,1,2,3,3,3-HEXAFLUOROPROPOXY)PHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "ILTLHGICZLYCDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15ClF7N3OS/c1-11-10-16(12-6-8-13(9-7-12)35-23(30,31)21(26)22(27,28)29)36-18(11)20-32-19(33-34(20)2)17-14(24)4-3-5-15(17)25/h3-10,21H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(OC(F)(F)C(F)C(F)(F)F)cc4"}, {"compound_id": 3195663, "pref_name": "BENZENE, 1-ETHENYL-2-METHOXY-", "inchikey": "SFBTTWXNCQVIEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-3-8-6-4-5-7-9(8)10-2/h3-7H,1H2,2H3", "smiles": "COc1ccccc1C=C"}, {"compound_id": 3227179, "pref_name": "RU 28000", "inchikey": "KAATUXNTWXVJKI-QWFCFKBJSA-N", "inchi": "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20-/m1/s1", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1"}, {"compound_id": 3254978, "pref_name": "DIPOTASSIUM SILICATE", "inchikey": "NNHHDJVEYQHLHG-UHFFFAOYSA-N", "inchi": "InChI=1/2K.O3Si/c;;1-4(2)3/q2*+1;-2", "smiles": "[K+].[K+].[O-][Si](=O)[O-]"}, {"compound_id": 3434262, "pref_name": "3-ETHYL-N-(2-HYDROXY-1-(4-(PENTYLOXY)PHENYL)ETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZHDZVJPNDUTPHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N3O3/c1-4-6-7-12-26-17-10-8-15(9-11-17)18(14-24)21-20(25)19-13-16(5-2)22-23(19)3/h8-11,13,18,24H,4-7,12,14H2,1-3H3,(H,21,25)", "smiles": "CCCCCOc1ccc(cc1)C(CO)NC(=O)c2cc(CC)nn2C"}, {"compound_id": 3206266, "pref_name": "5-NITROACENAPHTHENE", "inchikey": "CUARLQDWYSRQDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2", "smiles": "[O-][N+](=O)c1ccc2CCc3cccc1c23"}, {"compound_id": 3452825, "pref_name": "(2S)-2-({[1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}AMINO)-3-METHYL BUTANOIC ACID", "inchikey": "UDYPFVVDGBSJJC-AWEZNQCLSA-N", "inchi": "InChI=1S/C18H19F3N2O4/c1-4-23-8-12(16(25)22-14(9(2)3)17(26)27)15(24)11-6-5-10(7-13(11)23)18(19,20)21/h5-9,14H,4H2,1-3H3,(H,22,25)(H,26,27)/t14-/m0/s1", "smiles": "CCN1C=C(C(=O)N[C@@H](C(C)C)C(=O)O)C(=O)c2ccc(cc12)C(F)(F)F"}, {"compound_id": 3231894, "pref_name": "METHYL 2-{[(4-HYDROXYPHENYL)SULFONYL]OXY}BENZOATE", "inchikey": "QOIBXXHHWIWXTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O6S/c1-19-14(16)12-4-2-3-5-13(12)20-21(17,18)11-8-6-10(15)7-9-11/h2-9,15H,1H3", "smiles": "COC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1"}, {"compound_id": 3241763, "pref_name": "CHRYSAMMINIC ACID", "inchikey": "YYOOOMNEONKALI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4N4O12/c19-11-5(17(27)28)1-3(15(23)24)7-9(11)14(22)10-8(13(7)21)4(16(25)26)2-6(12(10)20)18(29)30/h1-2,19-20H", "smiles": "Oc1c2C(=O)c3c(C(=O)c2c(cc1[N+](=O)[O-])[N+](=O)[O-])c(cc(c3O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3235214, "pref_name": "((4-CHLORO-2,5-DIMETHOXYPHENYL)THIO)ACETIC ACID", "inchikey": "VRRGRVBJGRIZGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO4S/c1-14-7-4-9(16-5-10(12)13)8(15-2)3-6(7)11/h3-4H,5H2,1-2H3,(H,12,13)", "smiles": "COc1cc(SCC(=O)O)c(OC)cc1Cl"}, {"compound_id": 3433836, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-NITROBENZOATE", "inchikey": "AOEJEKHKFQWMNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10BrClF3N3O4/c21-16-14(9-26)17(11-5-7-12(22)8-6-11)27(18(16)20(23,24)25)10-32-19(29)13-3-1-2-4-15(13)28(30)31/h1-8H,10H2", "smiles": "[O-][N+](=O)c1ccccc1C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F"}, {"compound_id": 3442525, "pref_name": "(2R,3R,4R,5S)-2-((3S,4R,5R,6S)-6-(DOCOSYLOXY)-4,5-DIHYDROXYTETRAHYDRO-2H-PYRAN-3-YLOXY)-3-HYDROXY-5-((2R,3R,4S,5S)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-YLOXY)TETRAHYDRO-2H-PYRAN-4-YL ACETATE", "inchikey": "IXDAJTSZNPIIOX-WEQTXMJBSA-N", "inchi": "InChI=1S/C39H72O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-47-37-34(45)32(43)29(25-49-37)52-39-35(46)36(51-27(2)40)30(26-50-39)53-38-33(44)31(42)28(41)24-48-38/h28-39,41-46H,3-26H2,1-2H3/t28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38+,39+/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCCCCCCO[C@H]1OC[C@H](O[C@H]2OC[C@H](O[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)C)[C@H]2O)[C@H](O)[C@H]1O"}, {"compound_id": 3243603, "pref_name": "4-OXO-4H-1-BENZOPYRAN-2-CARBONYL CHLORIDE", "inchikey": "FAEHWELEABAGRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5ClO3/c11-10(13)9-5-7(12)6-3-1-2-4-8(6)14-9/h1-5H", "smiles": "ClC(=O)c1cc(=O)c2c(o1)cccc2"}, {"compound_id": 3453200, "pref_name": "3-[(4-ETHYLPIPERAZIN-1-YL)METHYL]-5-PYRIDIN-4-YL-1,3,4-OXADIAZOLE-2(3H)THIONE", "inchikey": "LUJZIOJOMQWQLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N5OS/c1-2-17-7-9-18(10-8-17)11-19-14(21)20-13(16-19)12-3-5-15-6-4-12/h3-6H,2,7-11H2,1H3", "smiles": "CCN1CCN(CN2N=C(OC2=S)c3ccncc3)CC1"}, {"compound_id": 3261152, "pref_name": "C.I. PIGMENT YELLOW 73", "inchikey": "QPHCXDDGQQLPIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN4O5/c1-10(23)16(17(24)19-13-5-3-4-6-15(13)27-2)21-20-12-8-7-11(18)9-14(12)22(25)26/h3-9,16H,1-2H3,(H,19,24)", "smiles": "COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+]([O-])=O)C(C)=O"}, {"compound_id": 3227099, "pref_name": "DAIMURON", "inchikey": "NNYRZQHKCHEXSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20)", "smiles": "Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1"}, {"compound_id": 3232906, "pref_name": "BENZYL (5-{[4-({5-[ACETYL(HYDROXY)AMINO]PENTYL}AMINO)-4-OXOBUTANOYL](HYDROXY)AMINO}PENTYL)CARBAMATE", "inchikey": "YXOUACQAUXKIEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38N4O7/c1-20(29)27(33)17-9-3-7-15-25-22(30)13-14-23(31)28(34)18-10-4-8-16-26-24(32)35-19-21-11-5-2-6-12-21/h2,5-6,11-12,33-34H,3-4,7-10,13-19H2,1H3,(H,25,30)(H,26,32)", "smiles": "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)OCc1ccccc1"}, {"compound_id": 3232119, "pref_name": "PRIDINOL MESILATE", "inchikey": "CNGZDVMAVFKQNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO3S/c1-26(23,24)25-21(19-11-5-2-6-12-19,20-13-7-3-8-14-20)15-18-22-16-9-4-10-17-22/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3", "smiles": "CS(=O)(=O)OC(CCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1;CS(=O)(=O)OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3443218, "pref_name": "1-(2,6-DIFLUOROPHENYL)-7-(3-((METHYLAMINO)METHYL)PYRROLIDIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "PFXSASAQKDMNJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F2N3O3/c1-25-10-13-7-8-26(11-13)14-5-6-15-19(9-14)27(12-16(21(15)28)22(29)30)20-17(23)3-2-4-18(20)24/h2-6,9,12-13,25H,7-8,10-11H2,1H3,(H,29,30)", "smiles": "CNCC1CCN(C1)c2ccc3C(=O)C(=CN(c3c2)c4c(F)cccc4F)C(=O)O"}, {"compound_id": 3451336, "pref_name": "N-(4-PYRROL-1-YL)-4-CHLORO BENZOYL)BENZOIC ACID HYDRAZIDE", "inchikey": "ZRIVSYHYXNGMAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN3O2/c19-15-7-3-13(4-8-15)17(23)20-21-18(24)14-5-9-16(10-6-14)22-11-1-2-12-22/h1-12H,(H,20,23)(H,21,24)", "smiles": "Clc1ccc(cc1)C(=O)NNC(=O)c2ccc(cc2)n3cccc3"}, {"compound_id": 3430988, "pref_name": "CIS-ASARONE", "inchikey": "RKFAZBXYICVSKP-WAYWQWQTSA-N", "inchi": "InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-", "smiles": "COc1cc(OC)c(\\C=C/C)cc1OC"}, {"compound_id": 3252333, "pref_name": "TP_8256", "inchikey": "DCPLUNQBEXSKEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClF2N4O4S/c15-9-12(16)20-14(17)21-13(9)19-6-1-2-7-5(3-6)4-8(26(23,24)25)10(18)11(7)22/h1-4,22H,18H2,(H,19,20,21)(H,23,24,25)", "smiles": "Nc1c(O)c2ccc(Nc3nc(F)nc(F)c3Cl)cc2cc1S(O)(=O)=O"}, {"compound_id": 3442570, "pref_name": "N-((1H-BENZO[D]IMIDAZOL-2-YL)METHYL)-N-METHYL-1-(QUINOLIN-8-YL)METHANAMINE", "inchikey": "HPUZZMOOTJYNPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4/c1-23(13-18-21-16-9-2-3-10-17(16)22-18)12-15-7-4-6-14-8-5-11-20-19(14)15/h2-11H,12-13H2,1H3,(H,21,22)", "smiles": "CN(Cc1cccc2cccnc12)Cc3nc4ccccc4[nH]3"}, {"compound_id": 3209689, "pref_name": "PROPYL 3-(3-FURYL)ACRYLATE", "inchikey": "NKJKUMDOQWJRSH-ONEGZZNKSA-N", "inchi": "InChI=1/C10H12O3/c1-2-6-13-10(11)4-3-9-5-7-12-8-9/h3-5,7-8H,2,6H2,1H3", "smiles": "O=C(OCCC)C=CC1=COC=C1"}, {"compound_id": 2324297, "pref_name": "TIMCODAR", "inchikey": "MQSMWZHHUGSULF-QNGWXLTQSA-N", "inchi": "InChI=1S/C43H45ClN4O6/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3/t37-/m0/s1", "smiles": "COc1cc(C(=O)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)C(=O)N(Cc2ccccc2)C(CCc2ccncc2)CCc2ccncc2)cc(OC)c1OC"}, {"compound_id": 2320552, "pref_name": "RANELIC ACID", "inchikey": "DJSXNILVACEBLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O8S/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)", "smiles": "N#Cc1c(N(CC(=O)O)CC(=O)O)sc(C(=O)O)c1CC(=O)O"}, {"compound_id": 3459097, "pref_name": "2-(2-OXO-5-(5'-FLUORO-2'-METHOXYBIPHENYL-3-YL)-1,3,4-OXADIAZOL-3(2H)-YL)ETHYL 3,4-DICHLOROBENZENESULFONATE", "inchikey": "HUYICGBPBXYKTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17Cl2FN2O6S/c1-32-21-8-5-16(26)12-18(21)14-3-2-4-15(11-14)22-27-28(23(29)34-22)9-10-33-35(30,31)17-6-7-19(24)20(25)13-17/h2-8,11-13H,9-10H2,1H3", "smiles": "COc1ccc(F)cc1c2cccc(c2)C3=NN(CCOS(=O)(=O)c4ccc(Cl)c(Cl)c4)C(=O)O3"}, {"compound_id": 3232040, "pref_name": "2,3,6,7-TETRAMETHYLNAPHTHALENE", "inchikey": "QYEOHOUFXNEWEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16/c1-9-5-13-7-11(3)12(4)8-14(13)6-10(9)2/h5-8H,1-4H3", "smiles": "Cc1cc2cc(C)c(C)cc2cc1C"}, {"compound_id": 3240987, "pref_name": "PHENYLETHYLENE DI(ACETATE)", "inchikey": "IEQZOGVCLYQXDH-UHFFFAOYSA-L", "inchi": "InChI=1/C8H8.2C2H4O2/c1-2-8-6-4-3-5-7-8;2*1-2(3)4/h2-7H,1H2;2*1H3,(H,3,4)/p-2", "smiles": "O=C([O-])C.C=Cc1ccccc1.[O-]C(C)=O"}, {"compound_id": 3215250, "pref_name": "1,2-ETHANEDIAMINE, N,N'-DIMETHYL-N,N'-BIS(PHENYLMETHYL)-", "inchikey": "VRPZLDIUBCEYBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2/c1-19(15-17-9-5-3-6-10-17)13-14-20(2)16-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3", "smiles": "CN(CCN(C)Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3237187, "pref_name": "N2-[(PHENYLMETHOXY)CARBONYL]-L-ASPARAGINE", "inchikey": "FUCKRCGERFLLHP-VIFPVBQESA-N", "inchi": "InChI=1/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)O)CC(=O)N"}, {"compound_id": 2124605, "pref_name": "METFORMIN HYDROCHLORIDE", "inchikey": "OETHQSJEHLVLGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H", "smiles": "CN(C)C(=N)NC(=N)N.Cl"}, {"compound_id": 3446802, "pref_name": "ETHYLENE GLYCOL DIOCTANOATE", "inchikey": "HTNFLUQQANUSLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O4/c1-3-5-7-9-11-13-17(19)21-15-16-22-18(20)14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCC(=O)OCCOC(=O)CCCCCCC"}, {"compound_id": 3243018, "pref_name": "7-AMINO-4-METHYL-1,8-NAPHTHYRIDIN-2-OL", "inchikey": "URBSEJOKAKIABF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O/c1-5-4-8(13)12-9-6(5)2-3-7(10)11-9/h2-4H,1H3,(H3,10,11,12,13)", "smiles": "Cc1cc(=O)[nH]c2c1ccc(N)n2"}, {"compound_id": 3429481, "pref_name": "{(1S)-5-[3-(2-PROPYLPHENOXY)PROPOXY]-2,3-DIHYDRO-1H-INDEN-1-YL}ACETIC ACID ", "inchikey": "YWWBTQCQZFKBMY-IBGZPJMESA-N", "inchi": "InChI=1S/C23H28O4/c1-2-6-17-7-3-4-8-22(17)27-14-5-13-26-20-11-12-21-18(15-20)9-10-19(21)16-23(24)25/h3-4,7-8,11-12,15,19H,2,5-6,9-10,13-14,16H2,1H3,(H,24,25)/t19-/m0/s1", "smiles": "CCCc1ccccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2"}, {"compound_id": 3204707, "pref_name": "SAPERCONAZOLE", "inchikey": "HUADITLKOCMHSB-AVQIMAJZSA-N", "inchi": "InChI=1S/C35H38F2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m1/s1", "smiles": "CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(O5)c7ccc(F)cc7F)cc4"}, {"compound_id": 3200377, "pref_name": "4-PHENYL-5-TETRADECYLTHIAZOL-2-AMINE", "inchikey": "WYDPIVMKULHMBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36N2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21-22(25-23(24)26-21)20-17-14-13-15-18-20/h13-15,17-18H,2-12,16,19H2,1H3,(H2,24,25)", "smiles": "CCCCCCCCCCCCCCc1c(nc(N)s1)c1ccccc1"}, {"compound_id": 3194270, "pref_name": "N-(1-OXO-9-OCTADECENYL)GLYCINE", "inchikey": "HPFXACZRFJDURI-UHFFFAOYSA-N", "inchi": "InChI=1/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)", "smiles": "O=C(CCCCCCCC=CCCCCCCCC)NCC(O)=O"}, {"compound_id": 3439862, "pref_name": "N,N'-DIMETHYL-S-(2,3,4,5,6-PENTABROMOBENZYL)ISOTHIOURONIUM BROMIDE", "inchikey": "WHTWPSNOMCOJJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Br5N2S.BrH/c1-16-10(17-2)18-3-4-5(11)7(13)9(15)8(14)6(4)12;/h3H2,1-2H3,(H,16,17);1H", "smiles": "Br.CN\\C(=N\\C)\\SCc1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3248310, "pref_name": "DIMETHYL PHENYLPHOSPHONITE", "inchikey": "LMZLQYYLELWCCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11O2P/c1-9-11(10-2)8-6-4-3-5-7-8/h3-7H,1-2H3", "smiles": "COP(OC)c1ccccc1"}, {"compound_id": 3203564, "pref_name": "BUTAPROST", "inchikey": "XRISENIKJUKIHD-LHQZMKCDSA-N", "inchi": "InChI=1S/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3/b11-8+/t18-,19-,21-,22-/m1/s1", "smiles": "CCCC1(CCC1)[C@H](O)CC=C[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC"}, {"compound_id": 3256750, "pref_name": "2-AMINO-1-BENZYLBENZIMIDAZOLE", "inchikey": "LXIDSOCBAAMGJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3/c15-14-16-12-8-4-5-9-13(12)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,15,16)", "smiles": "Nc1nc2c(cccc2)n1Cc1ccccc1"}, {"compound_id": 3228662, "pref_name": "[D\u2010ASP\u00b3,ADMADDA5]MC\u2010VR", "inchikey": "HISFNJANPCSYHI-VVVSBFLZSA-N", "inchi": "InChI=1S/C48H70N10O13/c1-25(2)40-45(66)56-36(47(69)70)24-38(60)53-34(16-13-21-51-48(49)50)44(65)54-33(18-17-26(3)22-27(4)37(71-31(8)59)23-32-14-11-10-12-15-32)28(5)41(62)55-35(46(67)68)19-20-39(61)58(9)30(7)43(64)52-29(6)42(63)57-40/h10-12,14-15,17-18,22,25,27-29,33-37,40H,7,13,16,19-21,23-24H2,1-6,8-9H3,(H,52,64)(H,53,60)(H,54,65)(H,55,62)(H,56,66)(H,57,63)(H,67,68)(H,69,70)(H4,49,50,51)/b18-17+,26-22+/t27-,28-,29+,33-,34-,35+,36+,37-,40-/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(C)C)C(=O)O"}, {"compound_id": 3227624, "pref_name": "ADONITOXOL (ADONITOXILOGENIN-RHA)", "inchikey": "WREOBZCLAMYMIG-BBNLJEPRSA-N", "inchi": "InChI=1S/C29H44O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,14,16-20,22-26,30-31,33-36H,3-8,10-13H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1", "smiles": "O[C@@]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](O[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C)CC4)CO)CC[C@@]1([C@H]([C@@H](O)C2)C1=CC(=O)OC1)C"}, {"compound_id": 3254368, "pref_name": "5-MESYL-2-((2-NITROPHENYL)THIO)ANILINE", "inchikey": "QVTHYCXLXGKSTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O4S2/c1-21(18,19)9-6-7-12(10(14)8-9)20-13-5-3-2-4-11(13)15(16)17/h2-8H,14H2,1H3", "smiles": "CS(=O)(=O)c1cc(N)c(Sc2c(cccc2)[N+](=O)[O-])cc1"}, {"compound_id": 3453214, "pref_name": "5-[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL]-4-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL ", "inchikey": "MDRGRGNHYNPKGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N6OS2/c1-31-20-14-12-19(13-15-20)29-21(25-27-23(29)32)16-33-24-28-26-22(17-8-4-2-5-9-17)30(24)18-10-6-3-7-11-18/h2-15H,16H2,1H3,(H,27,32)", "smiles": "COc1ccc(cc1)n2c(S)nnc2CSc3nnc(c4ccccc4)n3c5ccccc5"}, {"compound_id": 3222526, "pref_name": "ORYSASTROBIN", "inchikey": "JHIPUJPTQJYEQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)", "smiles": "CNC(=O)C(=NOC)c1ccccc1CON=C(C)C(=NOC)C(C)=NOC"}, {"compound_id": 3207671, "pref_name": "PYRAZINE, 2-METHOXY-3-(4-METHYLPENTYL)-", "inchikey": "HQNJHPJFKOLFHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O/c1-9(2)5-4-6-10-11(14-3)13-8-7-12-10/h7-9H,4-6H2,1-3H3", "smiles": "COc1c(CCCC(C)C)nccn1"}, {"compound_id": 3450329, "pref_name": "N-(BIPHENYL-2-YL)-2-METHYL-4-(TRIFLUOROMETHYL)THIAZOLE-5-CARBOXAMIDE", "inchikey": "SPUOHNXUEJGKPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F3N2OS/c1-11-22-16(18(19,20)21)15(25-11)17(24)23-14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-10H,1H3,(H,23,24)", "smiles": "Cc1nc(c(s1)C(=O)Nc2ccccc2c3ccccc3)C(F)(F)F"}, {"compound_id": 3434217, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-1,4-DIMETHYL-3-NITRO-6-PROPOXY-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "OVAQLCQYEGUAMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN4O3/c1-4-7-24-14-8-11(2)15(21(22)23)16(20(14)3)19-10-12-5-6-13(17)18-9-12/h5-6,9,11,14,19H,4,7-8,10H2,1-3H3", "smiles": "CCCOC1CC(C)C(=C(NCc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3260606, "pref_name": "(E)-6-(2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL)HEX-5-ENE-2,4-DIONE", "inchikey": "MDWSMUFPCWONGB-BQYQJAHWSA-N", "inchi": "InChI=1/C15H22O2/c1-11-6-5-9-15(3,4)14(11)8-7-13(17)10-12(2)16/h6-8,14H,5,9-10H2,1-4H3", "smiles": "O=C(C=CC1C(=CCCC1(C)C)C)CC(=O)C"}, {"compound_id": 3210088, "pref_name": "5-DEOXY-1,2,3-TRI-O-ACETYL-D-RIBOFURANOSIDE", "inchikey": "NXEJETQVUQAKTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O7/c1-5-9(16-6(2)12)10(17-7(3)13)11(15-5)18-8(4)14/h5,9-11H,1-4H3", "smiles": "CC1OC(OC(C)=O)C(OC(C)=O)C1OC(C)=O"}, {"compound_id": 3431502, "pref_name": "PRENYLETIN", "inchikey": "AWEFUQDNSBBNCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O4/c1-9(2)5-6-17-13-8-12-10(7-11(13)15)3-4-14(16)18-12/h3-5,7-8,15H,6H2,1-2H3", "smiles": "CC(=CCOc1cc2OC(=O)C=Cc2cc1O)C"}, {"compound_id": 3206068, "pref_name": "DODECAMETHYLCYCLOHEXASILOXANE", "inchikey": "IUMSDRXLFWAGNT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H36O6Si6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1-12H3", "smiles": "O1[Si](O[Si](O[Si](O[Si](O[Si](O[Si]1(C)C)(C)C)(C)C)(C)C)(C)C)(C)C"}, {"compound_id": 3247827, "pref_name": "4-(2-HYDROXYPHENYL)BUT-3-EN-2-ONE", "inchikey": "OIKUPYQBJLSNAS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O2/c1-8(11)6-7-9-4-2-3-5-10(9)12/h2-7,12H,1H3", "smiles": "O=C(C=CC=1C=CC=CC1O)C"}, {"compound_id": 3212396, "pref_name": "3,4-DICHLOROBENZYL ALCOHOL", "inchikey": "FVJIUQSKXOYFKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2", "smiles": "OCc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3259760, "pref_name": "ENFENAMIC ACID", "inchikey": "HLNLBEFKHHCAMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2/c17-15(18)13-8-4-5-9-14(13)16-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2,(H,17,18)", "smiles": "OC(=O)c1ccccc1NCCc2ccccc2"}, {"compound_id": 3260268, "pref_name": "POLY[OXY(METHYL-1,2-ETHANEDIYL)], .ALPHA.-HYDRO-.OMEGA.-HYDROXY-,POLYMER WITH 1,6-DIISOCYANATOHEXANE", "inchikey": "XWFLWMVSZVDPOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H94N2O17/c1-33(20-50)54-22-35(3)56-24-37(5)58-26-39(7)60-28-41(9)62-30-43(11)64-32-45(13)66-47(53)49-19-17-15-14-16-18-48-46(52)65-44(12)31-63-42(10)29-61-40(8)27-59-38(6)25-57-36(4)23-55-34(2)21-51/h33-45,50-51H,14-32H2,1-13H3,(H,48,52)(H,49,53)", "smiles": "CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OC(O)=NCCCCCCN=C(O)OC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO"}, {"compound_id": 3236797, "pref_name": "1-(2-METHYL-10H-THIENO[2,3-B][1,5]BENZODIAZEPIN-4-YL)PIPERAZIN-2-OL", "inchikey": "JSXLNAYXPFDCKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4OS/c1-10-8-11-15(20-7-6-17-9-14(20)21)18-12-4-2-3-5-13(12)19-16(11)22-10/h2-5,8,14,17,19,21H,6-7,9H2,1H3", "smiles": "Cc1cc2C(=Nc3ccccc3Nc2s1)N1CCNCC1O"}, {"compound_id": 3245059, "pref_name": "BENZENESULFONAMIDE, 3-[(5-AMINO-9,10-DIHYDRO-4,8-DIHYDROXY-9,10-DIOXO-1-ANTHRACENYL)AMINO]-", "inchikey": "DMYARGFVXSUNTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O6S/c21-11-4-6-13(24)17-15(11)19(26)18-14(25)7-5-12(16(18)20(17)27)23-9-2-1-3-10(8-9)30(22,28)29/h1-8,23-25H,21H2,(H2,22,28,29)", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(O)ccc(Nc3cccc(c3)S(=O)(=O)N)c1C2=O"}, {"compound_id": 3445031, "pref_name": "5-(((4-CHLOROBENZYL)(4-METHOXYPHENYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "KKOLVLLYVAVJRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClNO3/c1-26-20-10-8-19(9-11-20)24(14-16-3-6-18(23)7-4-16)15-17-5-12-22(27-2)21(25)13-17/h3-13,25H,14-15H2,1-2H3", "smiles": "COc1ccc(cc1)N(Cc2ccc(Cl)cc2)Cc3ccc(OC)c(O)c3"}, {"compound_id": 3431783, "pref_name": "(2S,3S,11BS)-3-(3-(FLUOROMETHYL)PHENYL)-9,10-DIMETHOXY-2,3,4,6,7,11B-HEXAHYDRO-1H-PYRIDO[2,1-A]ISOQUINOLIN-2-AMINE", "inchikey": "OQMKJZHTWPQABR-AABGKKOBSA-N", "inchi": "InChI=1S/C22H27FN2O2/c1-26-21-9-16-6-7-25-13-18(15-5-3-4-14(8-15)12-23)19(24)11-20(25)17(16)10-22(21)27-2/h3-5,8-10,18-20H,6-7,11-13,24H2,1-2H3/t18-,19+,20+/m1/s1", "smiles": "COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)c4cccc(CF)c4"}, {"compound_id": 3197331, "pref_name": "DIPHENYLPHOSPHINE OXIDE", "inchikey": "YFPJFKYCVYXDJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H/q+1", "smiles": "O=[P+](c1ccccc1)c2ccccc2"}, {"compound_id": 3248916, "pref_name": "UREA, 2-THIO-1-P-TOLYL-", "inchikey": "VXLFMCZPFIKKDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2S/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)", "smiles": "Cc1ccc(NC(=S)N)cc1"}, {"compound_id": 3459798, "pref_name": "5-(3,4-DIMETHOXYPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "GPMNTMJNMPEFLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O5/c1-22-15-8-5-12(9-17(15)23-2)16-10-14(18-24-16)11-3-6-13(7-4-11)19(20)21/h3-9,16H,10H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2CC(=NO2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3225809, "pref_name": "2-(ETHYLTHIO)-1-PHENYLETHAN-1-ONE", "inchikey": "OGASNHSCMVVLCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12OS/c1-2-12-8-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "smiles": "O=C(C=1C=CC=CC1)CSCC"}, {"compound_id": 3240581, "pref_name": "D-GLUCITOL 1,6-BIS(BROMOACETATE)", "inchikey": "LDSLASZUQAQSGH-MLTZYSBQSA-N", "inchi": "InChI=1S/C10H16Br2O8/c11-1-7(15)19-3-5(13)9(17)10(18)6(14)4-20-8(16)2-12/h5-6,9-10,13-14,17-18H,1-4H2/t5-,6+,9-,10-/m1/s1", "smiles": "O[C@@H](COC(=O)CBr)[C@@H](O)[C@H](O)[C@H](O)COC(=O)CBr"}, {"compound_id": 3226759, "pref_name": "AMISULPRIDE-MET 35 -562", "inchikey": "TXDVFJMCVSPVJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36ClN3O11S/c1-4-27(24,22-19(31)17(29)18(30)20(38-22)23(33)34)10-12(28)6-11(27)9-26-21(32)13-7-16(39(35,36)5-2)14(25)8-15(13)37-3/h7-8,11-12,17-20,22,28-31H,4-6,9-10,25H2,1-3H3,(H,26,32)(H,33,34)", "smiles": "S(=O)(c1c(N)cc(OC)c(C(NCC2N(C3C(C(C(C(O3)C(O)=O)O)O)O)(CC(C2)O)(Cl)CC)=O)c1)(CC)=O"}, {"compound_id": 3254748, "pref_name": "4-FLUORO-3-METHYLPHENOL", "inchikey": "RVYGYYVGWSCWGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7FO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3", "smiles": "Cc1cc(O)ccc1F"}, {"compound_id": 3207440, "pref_name": "1,3-DIFLUORO-5-NITROBENZENE", "inchikey": "AUQBBDWDLJSKMI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3F2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H", "smiles": "O=[N+]([O-])C=1C=C(F)C=C(F)C1"}, {"compound_id": 3202754, "pref_name": "(PERFLUOROCYCLOHEXYL)METHYL PROP-2-ENOATE", "inchikey": "OZGWOALFBHODRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5F11O2/c1-2-4(22)23-3-5(11)6(12,13)8(16,17)10(20,21)9(18,19)7(5,14)15/h2H,1,3H2", "smiles": "FC1(F)C(F)(F)C(F)(F)C(F)(COC(=O)C=C)C(F)(F)C1(F)F"}, {"compound_id": 3219150, "pref_name": "[BIS[4-(DIMETHYLAMINO)PHENYL]METHYL]UREA", "inchikey": "FWSHXIWSIVMIHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N4O/c1-21(2)15-9-5-13(6-10-15)17(20-18(19)23)14-7-11-16(12-8-14)22(3)4/h5-12,17H,1-4H3,(H3,19,20,23)", "smiles": "CN(C)c1ccc(cc1)C(NC(=O)N)c1ccc(cc1)N(C)C"}, {"compound_id": 3449382, "pref_name": "(E)-2-METHOXYETHYL 3-(4-((2-CHLOROTHIAZOL-5-YL)METHOXY)-3-METHOXYBENZYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "ZTSAHMOCZDFEMI-OBGWFSINSA-N", "inchi": "InChI=1S/C20H22ClN3O5S2/c1-26-6-7-28-19(25)15(9-22)18(30-3)23-10-13-4-5-16(17(8-13)27-2)29-12-14-11-24-20(21)31-14/h4-5,8,11,23H,6-7,10,12H2,1-3H3/b18-15+", "smiles": "COCCOC(=O)\\C(=C(/NCc1ccc(OCc2cnc(Cl)s2)c(OC)c1)\\SC)\\C#N"}, {"compound_id": 3236925, "pref_name": "PHENOL, 4,4'-[OXYBIS(2,1-ETHANEDIYLTHIO)]BIS-", "inchikey": "NOMXFWAANLCUKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O3S2/c17-13-1-5-15(6-2-13)20-11-9-19-10-12-21-16-7-3-14(18)4-8-16/h1-8,17-18H,9-12H2", "smiles": "Oc1ccc(SCCOCCSc2ccc(O)cc2)cc1"}, {"compound_id": 3195810, "pref_name": "3-(4-FLUOROPHENOXY)PROPIONIC ACID", "inchikey": "QCEDXODAYRWQRH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9FO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)", "smiles": "O=C(O)CCOC1=CC=C(F)C=C1"}, {"compound_id": 2322210, "pref_name": "TRIPELENNAMINE", "inchikey": "UFLGIAIHIAPJJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3", "smiles": "CN(C)CCN(Cc1ccccc1)c1ccccn1"}, {"compound_id": 2126589, "pref_name": "ENECADIN", "inchikey": "SZSHJTJCJOWMHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3", "smiles": "Cc1nc(OCCCCCN2CCCCC2)cc(-c2ccc(F)cc2)n1"}, {"compound_id": 3227678, "pref_name": "2'-METHYL(1,1'-BIPHENYL)-3-OL", "inchikey": "MCSAAIIHOSTYBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O/c1-10-5-2-3-8-13(10)11-6-4-7-12(14)9-11/h2-9,14H,1H3", "smiles": "Cc1ccccc1c1cc(O)ccc1"}, {"compound_id": 3206705, "pref_name": "2-METHYLNAPHTHALENE-1-CARBONYL CHLORIDE", "inchikey": "PTOWDOKEXPHSFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3", "smiles": "Cc1c(C(=O)Cl)c2ccccc2cc1"}, {"compound_id": 2323983, "pref_name": "MURAMYL DIPEPTIDE", "inchikey": "BSOQXXWZTUDTEL-QAQREVAFSA-N", "inchi": "InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19?/m0/s1", "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O"}, {"compound_id": 3256477, "pref_name": "ERLOTINIB M14", "inchikey": "MTLKTHNRZJKPRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O4/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(28-10-9-26-2)20(27-8-7-25)13-18(17)22-14-23-21/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24)", "smiles": "C#Cc1cccc(c1)Nc1c2cc(c(cc2ncn1)OCCO)OCCOC"}, {"compound_id": 3250813, "pref_name": "FUNICULOSIN (ANTHRAQUINONE)", "inchikey": "FHFHNVHRVKQQHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c1-6-5-9(17)11-12(13(6)18)14(19)7-3-2-4-8(16)10(7)15(11)20/h2-5,16-18H,1H3", "smiles": "Cc1cc(O)c2C(=O)c3c(cccc3O)C(=O)c2c1O"}, {"compound_id": 3436094, "pref_name": "(R)-11-AMINO-3,3-DIMETHYL-12-(3-NITROPHENYL)-2,3,4,7,8,9,10,12-OCTAHYDRO-1H-CHROMENO[2,3-B]QUINOLIN-1-ONE", "inchikey": "BUTRKOWGWNAFSX-IBGZPJMESA-N", "inchi": "InChI=1S/C24H25N3O4/c1-24(2)11-17(28)20-18(12-24)31-23-21(22(25)15-8-3-4-9-16(15)26-23)19(20)13-6-5-7-14(10-13)27(29)30/h5-7,10,19H,3-4,8-9,11-12H2,1-2H3,(H2,25,26)/t19-/m0/s1", "smiles": "CC1(C)CC(=O)C2=C(C1)Oc3nc4CCCCc4c(N)c3[C@H]2c5cccc(c5)[N+](=O)[O-]"}, {"compound_id": 3201526, "pref_name": "1-(BROMOMETHYL)-3-(TRIFLUOROMETHYL)BENZENE", "inchikey": "MYYYZNVAUZVXBO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6BrF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2", "smiles": "FC(F)(F)C=1C=CC=C(C1)CBr"}, {"compound_id": 3438078, "pref_name": "2-(1-((1-(PYRIDIN-3-YL)ETHYLIDENEAMINO)METHYL)CYCLOHEXYL)ACETIC ACID", "inchikey": "UHVUZUPBDGBFDI-QGOAFFKASA-N", "inchi": "InChI=1S/C16H22N2O2/c1-13(14-6-5-9-17-11-14)18-12-16(10-15(19)20)7-3-2-4-8-16/h5-6,9,11H,2-4,7-8,10,12H2,1H3,(H,19,20)/b18-13+", "smiles": "C\\C(=N/CC1(CC(=O)O)CCCCC1)\\c2cccnc2"}, {"compound_id": 3257602, "pref_name": "2-AMINOPYRIDINE", "inchikey": "ICSNLGPSRYBMBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)", "smiles": "NC1=NC=CC=C1"}, {"compound_id": 3254830, "pref_name": "2-METHYL-3-(METHYLTHIO)FURAN", "inchikey": "OQVAOEIMSKZGAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H3", "smiles": "CSc1c(C)occ1"}, {"compound_id": 2321674, "pref_name": "BUDIODARONE", "inchikey": "ZXOSVKYCXLTVGS-KRWDZBQOSA-N", "inchi": "InChI=1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1", "smiles": "CC[C@H](C)OC(=O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1"}, {"compound_id": 3235175, "pref_name": "BICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLIC ACID, 3-(1-METHYLETHYL)-, ETHYL ESTER, (2-EXO,3-ENDO)-", "inchikey": "HJEFAEQTNTXLHL-WRWGMCAJSA-N", "inchi": "InChI=1S/C13H20O2/c1-4-15-13(14)12-10-6-5-9(7-10)11(12)8(2)3/h5-6,8-12H,4,7H2,1-3H3/t9-,10+,11-,12-/m1/s1", "smiles": "CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C=C2)[C@H]1C(C)C"}, {"compound_id": 3227867, "pref_name": "1-\u00df-D-ARABINOFURANOSYL-5-FLUORO-(1H,3H)-PYRIMIDINE-2,4-DIONE", "inchikey": "FHIDNBAQOFJWCA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)", "smiles": "OCC1OC(C(O)C1O)N2C=C(F)C(=O)NC2=O"}, {"compound_id": 2128446, "pref_name": "TEZOSENTAN", "inchikey": "TUYWTLTWNJOZNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H,30,31,34)(H,32,33,35,36)", "smiles": "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1OCCO"}, {"compound_id": 3459685, "pref_name": "1,4-BIS(7-BROMO-10H-BENZO[B]PYRIDO[2,3-E][1,4]THIAZIN-10-YL)BUT-2E-ENE", "inchikey": "HQGLROOPKIZUAB-OWOJBTEDSA-N", "inchi": "InChI=1S/C26H18Br2N4S2/c27-17-7-9-19-23(15-17)33-21-5-3-11-29-25(21)31(19)13-1-2-14-32-20-10-8-18(28)16-24(20)34-22-6-4-12-30-26(22)32/h1-12,15-16H,13-14H2/b2-1+", "smiles": "Brc1ccc2N(C\\C=C\\CN3c4ccc(Br)cc4Sc5cccnc35)c6ncccc6Sc2c1"}, {"compound_id": 3261482, "pref_name": "N,N,N-TRIMETHYLOCTADECAN-1-AMINIUM", "inchikey": "PDSVZUAJOIQXRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1", "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3456571, "pref_name": "N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-NITROBENZAMIDE", "inchikey": "KRZFGJFGEXQYPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClN4O3S/c16-10-7-5-9(6-8-10)14-18-19-15(24-14)17-13(21)11-3-1-2-4-12(11)20(22)23/h1-8H,(H,17,19,21)", "smiles": "[O-][N+](=O)c1ccccc1C(=O)Nc2nnc(s2)c3ccc(Cl)cc3"}, {"compound_id": 3259382, "pref_name": "(2S,3S,4S,5R)-6-[2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYLINDOL-3-YL]ACETYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "QCBWEVBGELGABM-PZYOUWLLSA-N", "inchi": "InChI=1S/C25H24ClNO10/c1-11-15(10-18(28)36-25-21(31)19(29)20(30)22(37-25)24(33)34)16-9-14(35-2)7-8-17(16)27(11)23(32)12-3-5-13(26)6-4-12/h3-9,19-22,25,29-31H,10H2,1-2H3,(H,33,34)/t19-,20-,21+,22-,25?/m0/s1", "smiles": "Cc1c(CC(=O)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC"}, {"compound_id": 3450668, "pref_name": "1-(3-CHLOROPHENYLTHIO)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "QVFURRGCPYQAHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClNO2S/c1-2-16(13-23-17-10-6-9-15(19)11-17)22-18(21)20-12-14-7-4-3-5-8-14/h3-11,16H,2,12-13H2,1H3,(H,20,21)", "smiles": "CCC(CSc1cccc(Cl)c1)OC(=O)NCc2ccccc2"}, {"compound_id": 3436344, "pref_name": "2-BUTYL-6-(BUTYLAMINO)-5-NITRO-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "UXEHONDHCUDAEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O4/c1-3-5-10-21-18-13-8-7-9-14-17(13)15(12-16(18)23(26)27)20(25)22(19(14)24)11-6-4-2/h7-9,12,21H,3-6,10-11H2,1-2H3", "smiles": "CCCCNc1c(cc2C(=O)N(CCCC)C(=O)c3cccc1c23)[N+](=O)[O-]"}, {"compound_id": 2318697, "pref_name": "ABC-294640", "inchikey": "CAOTVXGYTWCKQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)", "smiles": "O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2"}, {"compound_id": 3455160, "pref_name": "BUTYL-(6-SEC-BUTYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-AMINE", "inchikey": "GAZREZZJJYMQEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24NO2PS/c1-4-6-9-16-19(20)17-11-14-10-13(12(3)5-2)7-8-15(14)18-19/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,16,20)", "smiles": "CCCCNP1(=S)OCc2cc(ccc2O1)C(C)CC"}, {"compound_id": 3257984, "pref_name": "DESETHYLAPRINDINE", "inchikey": "JVKNBCGVGGFZLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2/c1-2-21-13-8-14-22(19-11-4-3-5-12-19)20-15-17-9-6-7-10-18(17)16-20/h3-7,9-12,20-21H,2,8,13-16H2,1H3", "smiles": "CCNCCCN(c1ccccc1)C1Cc2ccccc2C1"}, {"compound_id": 3221415, "pref_name": "1-CHLORONAPHTHALENE", "inchikey": "JTPNRXUCIXHOKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H", "smiles": "Clc1cccc2ccccc12"}, {"compound_id": 3252661, "pref_name": "3,3-BIS(CHLOROMETHYL)OXETANE", "inchikey": "CXURGFRDGROIKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Cl2O/c6-1-5(2-7)3-8-4-5/h1-4H2", "smiles": "ClCC1(CCl)COC1"}, {"compound_id": 2128876, "pref_name": "MENTHOL", "inchikey": "NOOLISFMXDJSKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3", "smiles": "CC1CCC(C(C)C)C(O)C1"}, {"compound_id": 3261159, "pref_name": "DIPROPYLMALONIC ACID", "inchikey": "DIRSQLKNZQKDBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)", "smiles": "CCCC(CCC)(C(O)=O)C(O)=O"}, {"compound_id": 3220361, "pref_name": "C11, 10 EO CARBOXYMETHYLATED ACID", "inchikey": "INGRUCBAYLQULT-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H62O12/c1-2-3-4-5-6-7-8-9-10-11-34-12-13-35-14-15-36-16-17-37-18-19-38-20-21-39-22-23-40-24-25-41-26-27-42-28-29-43-30-31(32)33/h2-30H2,1H3,(H,32,33)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC"}, {"compound_id": 3434823, "pref_name": "N'-(2,6-DIFLUOROBENZOYL)-N-(4-(TRIFLUOROMETHOXYL)PHENYL)-N-((4-TRIFLUOROMETHOXYL)BENZENAMINYLDITHIO)UREA", "inchikey": "XMNAHKLANGOWBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13F8N3O4S2/c23-16-2-1-3-17(24)18(16)19(34)31-20(35)33(13-6-10-15(11-7-13)37-22(28,29)30)39-38-32-12-4-8-14(9-5-12)36-21(25,26)27/h1-11,32H,(H,31,34,35)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(SSNc2ccc(OC(F)(F)F)cc2)c3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3216043, "pref_name": "2-[METHYL[(PERFLUOROHEXYL)ETHYLSULFONYL]AMINO]ETHYL 2-PROPENOATE", "inchikey": "HATNGDPVYXXGKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14F13NO4S/c1-3-8(29)32-6-5-28(2)33(30,31)7-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3H,1,4-7H2,2H3", "smiles": "C(N([S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C=C"}, {"compound_id": 3202098, "pref_name": "2-BROMO-1-[4-(METHYLSULFONYL)PHENYL]ETHANONE", "inchikey": "JOCMYOUZIDSYFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO3S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3", "smiles": "C[S](=O)(=O)c1ccc(cc1)C(=O)CBr"}, {"compound_id": 3244345, "pref_name": "BUTAFOSFAN", "inchikey": "WCXWARPXYQCRPP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H18NO2P/c1-4-5-6-8-7(2,3)11(9)10/h8,11H,4-6H2,1-3H3,(H,9,10)", "smiles": "O=P(O)C(NCCCC)(C)C"}, {"compound_id": 3444942, "pref_name": "4-(4-METHOXYPHENYL)-6-(3,4,5-TRIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "LCVIXCCSXDDQAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O4S/c1-23-14-7-5-12(6-8-14)15-11-16(22-20(27)21-15)13-9-17(24-2)19(26-4)18(10-13)25-3/h5-11,15H,1-4H3,(H2,21,22,27)", "smiles": "COc1ccc(cc1)C2NC(=S)NC(=C2)c3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3456346, "pref_name": "1-(2-(6-CHLOROBENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "BESJNFOAEXDENT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN2OS/c1-13-12-24(19(25)18(13)14-7-5-4-6-8-14)21(2,3)20-23-16-10-9-15(22)11-17(16)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccc(Cl)cc3s2)c4ccccc4"}, {"compound_id": 3459150, "pref_name": "4-(BIS(5-CHLORO-2-PHENYL-1H-INDOL-3-YL)METHYL)-3-METHYL-1H-PYRAZOL-5(4H)-ONE", "inchikey": "CJDXOECHJZIHMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H24Cl2N4O/c1-18-27(33(40)39-38-18)30(28-23-16-21(34)12-14-25(23)36-31(28)19-8-4-2-5-9-19)29-24-17-22(35)13-15-26(24)37-32(29)20-10-6-3-7-11-20/h2-17,27,30,36-37H,1H3,(H,39,40)", "smiles": "CC1=NNC(=O)C1C(c2c([nH]c3ccc(Cl)cc23)c4ccccc4)c5c([nH]c6ccc(Cl)cc56)c7ccccc7"}, {"compound_id": 3439827, "pref_name": "N-(3-((E)-3-(3-BROMO-2,4,6-TRIMETHOXYPHENYL)ACRYLOYL)PHENYL)-3-METHYLBENZAMIDE", "inchikey": "CCLDBQDGCRDUAV-VAWYXSNFSA-N", "inchi": "InChI=1S/C26H24BrNO5/c1-16-7-5-9-18(13-16)26(30)28-19-10-6-8-17(14-19)21(29)12-11-20-22(31-2)15-23(32-3)24(27)25(20)33-4/h5-15H,1-4H3,(H,28,30)/b12-11+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2cccc(NC(=O)c3cccc(C)c3)c2)c(OC)c1Br"}, {"compound_id": 2126003, "pref_name": "BISOPROLOL", "inchikey": "VHYCDWMUTMEGQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3", "smiles": "CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1"}, {"compound_id": 3232764, "pref_name": "2-HYDROXY-1-[4-(2-HYDROXYETHOXY)PHENYL]-2-METHYLPROPAN-1-ONE", "inchikey": "GJKGAPPUXSSCFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13/h3-6,13,15H,7-8H2,1-2H3", "smiles": "CC(C)(C(=O)C1=CC=C(C=C1)OCCO)O"}, {"compound_id": 3251668, "pref_name": "HEXYLCYCLOPENTANE", "inchikey": "LKHGKBBAJAFMSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22/c1-2-3-4-5-8-11-9-6-7-10-11/h11H,2-10H2,1H3", "smiles": "CCCCCCC1CCCC1"}, {"compound_id": 3455021, "pref_name": "8-(3,5-DIETHYLBIPHENYL-4-YL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "HVQXYFWZZCVJBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N2O3/c1-3-16-14-19(18-8-6-5-7-9-18)15-17(4-2)20(16)21-22(26)24-10-12-28-13-11-25(24)23(21)27/h5-9,14-15,21H,3-4,10-13H2,1-2H3", "smiles": "CCc1cc(cc(CC)c1C2C(=O)N3CCOCCN3C2=O)c4ccccc4"}, {"compound_id": 3230100, "pref_name": "3-METHYL-3-PHENYLPENTANE-1,5-DIOL", "inchikey": "QIGUSNIFPVCARD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-12(7-9-13,8-10-14)11-5-3-2-4-6-11/h2-6,13-14H,7-10H2,1H3", "smiles": "CC(CCO)(CCO)c1ccccc1"}, {"compound_id": 3457595, "pref_name": "ACONITANE-3,8,10,13,14,15-HEXOL,20-ETHYL-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY-,8-ACETATE14-BENZOATE(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)", "inchikey": "GMSKTJVHWUUOMY-FDQCPMBWSA-N", "inchi": "InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21-,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1", "smiles": "CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@@H]([C@H](OC)[C@H]23)[C@@]5(OC(=O)C)[C@@H](O)[C@H](OC)[C@@]6(O)C[C@]4(O)[C@@H]5[C@H]6OC(=O)c7ccccc7"}, {"compound_id": 3207365, "pref_name": "DI-2-NAPHTHYL ETHER", "inchikey": "DZRLNYVDCIYXPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O/c1-3-7-17-13-19(11-9-15(17)5-1)21-20-12-10-16-6-2-4-8-18(16)14-20/h1-14H", "smiles": "O(c1ccc2ccccc2c1)c1ccc2ccccc2c1"}, {"compound_id": 3200200, "pref_name": "N-(2-AMINOETHYL)-N'-OCTADECYLETHYLENEDIAMINE", "inchikey": "DBNYMXPUYZOHQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H49N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22-25-20-18-23/h24-25H,2-23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCNCCNCCN"}, {"compound_id": 3195111, "pref_name": "5-CHLORO-3-HYDROXY-2,2-DIMETHYL-N-(8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL)-3H-1-BENZOFURAN-7-CARBOXAMIDE", "inchikey": "NBWGHXIOQAPXMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25ClN2O3/c1-19(2)17(23)14-6-10(20)7-15(16(14)25-19)18(24)21-11-8-12-4-5-13(9-11)22(12)3/h6-7,11-13,17,23H,4-5,8-9H2,1-3H3,(H,21,24)", "smiles": "CC1(C)C(c2cc(cc(c2O1)C(=NC1CC2CCC(C1)N2C)O)Cl)O"}, {"compound_id": 3219110, "pref_name": "BENZENESULFONIC ACID, 3-METHYL-, SODIUM SALT)", "inchikey": "JDQDSEVNMTYMOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)", "smiles": "[Na].Cc1cccc(c1)[S](O)(=O)=O;Cc1cccc(c1)[S](O)(=O)=O;Cc1cccc(c1)[S](O)(=O)=O.CC2(C)COCN2"}, {"compound_id": 3222650, "pref_name": "3-BROMOBENZYL ALCOHOL", "inchikey": "FSWNRRSWFBXQCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2", "smiles": "OCc1cccc(Br)c1"}, {"compound_id": 3239071, "pref_name": "2-DODECEN-1-OL", "inchikey": "MLRYPOCSLBIUHY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-11,13H,2-9,12H2,1H3", "smiles": "CCCCCCCCCC=CCO"}, {"compound_id": 3454881, "pref_name": "N2-(2,5-DIMETHYLPHENYL)-N3,N3,5,6-TETRAMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "CHIJGGPAQWTZBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4O2/c1-10-7-8-11(2)14(9-10)21-17(23)15-16(18(24)22(5)6)20-13(4)12(3)19-15/h7-9H,1-6H3,(H,21,23)", "smiles": "CN(C)C(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3440364, "pref_name": "(E)-2,6-DIFLUORO-N-(4-((ISOBUTOXYIMINO)METHYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "HMVBJLVYHZJEGM-LSHDLFTRSA-N", "inchi": "InChI=1S/C19H19F2N3O3/c1-12(2)11-27-22-10-13-6-8-14(9-7-13)23-19(26)24-18(25)17-15(20)4-3-5-16(17)21/h3-10,12H,11H2,1-2H3,(H2,23,24,25,26)/b22-10+", "smiles": "CC(C)CO\\N=C\\c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3254773, "pref_name": "4205CERM", "inchikey": "FITWYAUFKJXWPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35NO2/c1-4-10-20(11-6-5-7-12-20)23-17-19(16-22-15-18(2)3)21-13-8-9-14-21/h18-19H,5-9,11-17H2,1-3H3", "smiles": "[H+].[Cl-].CC#CC1(CCCCC1)OCC(COCC(C)C)N2CCCC2"}, {"compound_id": 3199213, "pref_name": "THIAMIN TRIPHOSPHATE", "inchikey": "IWLROWZYZPNOFC-UHFFFAOYSA-O", "inchi": "InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1", "smiles": "Cc1ncc(Cn2c[s+]c(CCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1"}, {"compound_id": 2322354, "pref_name": "CENTANAFADINE", "inchikey": "HKHCSWPSUSWGLI-CABCVRRESA-N", "inchi": "InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1", "smiles": "c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1"}, {"compound_id": 3198797, "pref_name": "ETHYLENE UREA", "inchikey": "YAMHXTCMCPHKLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)", "smiles": "O=C1NCCN1"}, {"compound_id": 3199210, "pref_name": "2-OCTADECYLFUMARIC ACID", "inchikey": "DORSXXCBNVVKKP-FMQUCBEESA-N", "inchi": "InChI=1/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24/h19H,2-18H2,1H3,(H,23,24)(H,25,26)", "smiles": "O=C(O)C=C(C(=O)O)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3257576, "pref_name": "OCTASODIUM 2,2'-[(2,2'-DISULPHONATO[1,1'-BIPHENYL]-4,4'-DIYL)BIS[IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO(1-HYDROXY-3-SULPHONATONAPHTHALENE-6,2-DIYL)AZO]]BISNAPHTHALENE-1,5-DISULPHONATE", "inchikey": "ZONNZHBNEGFXSA-UHFFFAOYSA-F", "inchi": "InChI=1/C58H38Cl2N14O26S8.8Na/c59-53-65-55(61-27-7-11-31-25(19-27)21-45(105(89,90)91)47(49(31)75)73-71-39-17-15-35-37(51(39)107(95,96)97)3-1-5-41(35)101(77,78)79)69-57(67-53)63-29-9-13-33(43(23-29)103(83,84)85)34-14-10-30(24-44(34)104(86,87)88)64-58-68-54(60)66-56(70-58)62-28-8-12-32-26(20-28)22-46(106(92,93)94)48(50(32)76)74-72-40-18-16-36-38(52(40)108(98,99)100)4-2-6-42(36)102(80,81)82;;;;;;;;/h1-24,75-76H,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H2,61,63,65,67,69)(H2,62,64,66,68,70);;;;;;;;/q;8*+1/p-8", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)[O-])NC5=NC(Cl)=NC(=N5)NC6=CC=C(C7=CC=C(C=C7S(=O)(=O)[O-])NC=8N=C(Cl)N=C(N8)NC=9C=CC=%10C(C9)=CC(=C(N=NC%11=CC=C%12C(C=CC=C%12S(=O)(=O)[O-])=C%11S(=O)(=O)[O-])C%10O)S(=O)(=O)[O-])C(=C6)S(=O)(=O)[O-])C2S(=O)(=O)[O-]"}, {"compound_id": 3239076, "pref_name": "2-HYDROXYETHYL 2-(ISOPROPYL)-5-METHYLCYCLOHEXANECARBOXYLATE", "inchikey": "NNPFZDMSNIETII-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O3/c1-9(2)11-5-4-10(3)8-12(11)13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3", "smiles": "O=C(OCCO)C1CC(C)CCC1C(C)C"}, {"compound_id": 3220337, "pref_name": "2,4,6-TRI(PROPAN-2-YL)BENZENE-1,3-DIAMINE", "inchikey": "UCUPHRPMBXOFAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26N2/c1-8(2)11-7-12(9(3)4)15(17)13(10(5)6)14(11)16/h7-10H,16-17H2,1-6H3", "smiles": "CC(C)c1cc(C(C)C)c(N)c(C(C)C)c1N"}, {"compound_id": 3241023, "pref_name": "SUCCINIMIDYL ACETATE", "inchikey": "SIFCHNIAAPMMKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO4/c1-4(8)11-7-5(9)2-3-6(7)10/h2-3H2,1H3", "smiles": "CC(=O)ON1C(=O)CCC1=O"}, {"compound_id": 3257798, "pref_name": "THIENO(2,3-B)THIOPHENE, 2,5-DIBROMO-", "inchikey": "QHVWXMMQBYLRTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Br2S2/c7-4-1-3-2-5(8)10-6(3)9-4/h1-2H", "smiles": "BrC1=CC2=C(S1)SC(Br)=C2"}, {"compound_id": 3259601, "pref_name": "TETRAHYDRODEMETHOXYDIFERULOYLMETHANE", "inchikey": "HJFYFYWETUVIHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,21,24H,4-5,9-10,13H2,1H3", "smiles": "COc1c(O)ccc(CCC(=O)CC(=O)CCc2ccc(O)cc2)c1"}, {"compound_id": 3444531, "pref_name": "ETHYL 6-METHYL-4-STYRYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "AMECLYLJNKGTGH-KTKRTIGZSA-N", "inchi": "InChI=1S/C16H18N2O2S/c1-3-20-15(19)14-11(2)17-16(21)18-13(14)10-9-12-7-5-4-6-8-12/h4-10,13H,3H2,1-2H3,(H2,17,18,21)/b10-9-", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1\\C=C/c2ccccc2"}, {"compound_id": 3196355, "pref_name": "ETHANONE, 1-[2-(1,1-DIMETHYLETHYL)-4,6-DIMETHYLPHENYL]-", "inchikey": "GSFYTAZYMJWICZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-9-7-10(2)13(11(3)15)12(8-9)14(4,5)6/h7-8H,1-6H3", "smiles": "CC(=O)c1c(cc(C)cc1C)C(C)(C)C"}, {"compound_id": 3459787, "pref_name": "2-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)AMINO]-N'-(4-OXO-3-PHENYL-1,3-THIAZOLIDIN-2-YLIDENE)ACETOHYDRAZIDE", "inchikey": "IHXNLOPWDXTPDQ-GFMRDNFCSA-N", "inchi": "InChI=1S/C20H22N6O3S/c27-18(13-21-15-6-7-17(22-12-15)25-8-10-29-11-9-25)23-24-20-26(19(28)14-30-20)16-4-2-1-3-5-16/h1-7,12,21H,8-11,13-14H2,(H,23,27)/b24-20-", "smiles": "O=C(CNc1ccc(nc1)N2CCOCC2)N\\N=C\\3/SCC(=O)N3c4ccccc4"}, {"compound_id": 3216666, "pref_name": "N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-4-(2-METHOXYETHOXY)-5-[(2-METHOXYETHYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "DIJWTZBMIPOHKM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23ClN6O8/c1-12(28)23-15-10-17(22-4-5-33-2)19(35-7-6-34-3)11-16(15)24-25-20-14(21)8-13(26(29)30)9-18(20)27(31)32/h8-11,22H,4-7H2,1-3H3,(H,23,28)", "smiles": "O=C(NC=1C=C(NCCOC)C(OCCOC)=CC1N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C"}, {"compound_id": 2319229, "pref_name": "C-1311", "inchikey": "CUNDRHORZHFPLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O2/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3", "smiles": "CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23"}, {"compound_id": 3217946, "pref_name": "2-CHLORO-3-NITROTOLUENE", "inchikey": "XTSGZXRUCAWXKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,1H3", "smiles": "Cc1cccc(c1Cl)[N+](=O)[O-]"}, {"compound_id": 3226490, "pref_name": "4-THIAZOLIDINONE, 3-ETHYL-5-(3-METHYL-2-THIAZOLIDINYLIDENE)-2-THIOXO-", "inchikey": "LLNMOYQUPSTPAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2OS3/c1-3-11-7(12)6(15-9(11)13)8-10(2)4-5-14-8/h3-5H2,1-2H3/b8-6+", "smiles": "CCN1C(=S)S/C(=C2/SCCN2C)/C1=O"}, {"compound_id": 3217707, "pref_name": "1-[(2-ISOPROPYL-1,3-THIAZOL-4-YL)METHYL]-1-METHYL-3-[(3S)-2-OXOTETRAHYDROFURAN-3-YL]UREA", "inchikey": "CCSVVYNNTWRTHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O3S/c1-8(2)11-14-9(7-20-11)6-16(3)13(18)15-10-4-5-19-12(10)17/h7-8,10H,4-6H2,1-3H3,(H,15,18)/t10-/m0/s1", "smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H]2CCOC2=O)cs1"}, {"compound_id": 3221823, "pref_name": "1-(METHYLSULFANYL)DODECANE", "inchikey": "KJWHJDGMOQJLGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28S/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h3-13H2,1-2H3", "smiles": "CCCCCCCCCCCCSC"}, {"compound_id": 3206412, "pref_name": "CHLORIMURON-ETHYL", "inchikey": "NSWAMPCUPHPTTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)", "smiles": "CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC"}, {"compound_id": 3436585, "pref_name": "1-(2,6-DIFLUOROPHENYL)-3-(6-METHOXYBENZOTHIAZOL-2-YL)UREA", "inchikey": "PLRUCBGDWVVNCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11F2N3O2S/c1-22-8-5-6-11-12(7-8)23-15(18-11)20-14(21)19-13-9(16)3-2-4-10(13)17/h2-7H,1H3,(H2,18,19,20,21)", "smiles": "COc1ccc2nc(NC(=O)Nc3c(F)cccc3F)sc2c1"}, {"compound_id": 3203704, "pref_name": "ETHYL 2-NITRO-3-PHENYL-L-ALANINATE", "inchikey": "LVYBWCGMATWZRF-LLVKDONJSA-N", "inchi": "InChI=1S/C11H14N2O4/c1-2-17-10(14)11(12,13(15)16)8-9-6-4-3-5-7-9/h3-7H,2,8,12H2,1H3/t11-/m1/s1", "smiles": "CCOC(=O)[C@@](N)(CC1=CC=CC=C1)[N+]([O-])=O"}, {"compound_id": 3221921, "pref_name": "6-CHLORO-M-ANISIDINE", "inchikey": "GBOUQGUQUUPGLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClNO/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3", "smiles": "COc1ccc(Cl)c(N)c1"}, {"compound_id": 3227841, "pref_name": "1,4-DIOXASPIRO[4.5]DECANE, 8-(1,1-DIMETHYLETHYL)-", "inchikey": "SCKWSYISXZVCQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-11(2,3)10-4-6-12(7-5-10)13-8-9-14-12/h10H,4-9H2,1-3H3", "smiles": "CC(C)(C)C1CCC2(CC1)OCCO2"}, {"compound_id": 3196787, "pref_name": "TETRADECYL ACETATE", "inchikey": "IOUUIFSIQMVYKP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-15H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCC)C"}, {"compound_id": 3204554, "pref_name": "PROPANOIC ACID, 3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYL-, METHYL ESTER", "inchikey": "RQEPEDPOJQCJJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O4/c1-6(3-7,4-8)5(9)10-2/h7-8H,3-4H2,1-2H3", "smiles": "COC(=O)C(C)(CO)CO"}, {"compound_id": 3447524, "pref_name": "RAC-1-(3-(4-(4-(BENZYLOXY)BENZYLOXY)BENZYLOXY)-2-(2,4-DICHLOROPHENYL)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "VHMSMCQOJVBQSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H29Cl2N3O3/c33-28-10-15-31(32(34)16-28)27(17-37-23-35-22-36-37)21-38-18-25-6-11-29(12-7-25)40-20-26-8-13-30(14-9-26)39-19-24-4-2-1-3-5-24/h1-16,22-23,27H,17-21H2", "smiles": "Clc1ccc(C(COCc2ccc(OCc3ccc(OCc4ccccc4)cc3)cc2)Cn5cncn5)c(Cl)c1"}, {"compound_id": 3235646, "pref_name": "BENZENESULFONAMIDE, N-PHENYL-N-[(TRICHLOROMETHYL)THIO]-", "inchikey": "CAXJFBOSFXRPOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl3NO2S2/c14-13(15,16)20-17(11-7-3-1-4-8-11)21(18,19)12-9-5-2-6-10-12/h1-10H", "smiles": "ClC(Cl)(Cl)SN(c1ccccc1)S(=O)(=O)c1ccccc1"}, {"compound_id": 3451326, "pref_name": "1-(5-(4-(2,5-DIMETHYL-1H-PYRROL-1-YL)PHENYL)-2-(2-NITROPHENYL)-1,3,4-OXADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "FOADKDWFWXMRJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O4/c1-14-8-9-15(2)24(14)18-12-10-17(11-13-18)21-23-25(16(3)27)22(30-21)19-6-4-5-7-20(19)26(28)29/h4-13,22H,1-3H3", "smiles": "CC(=O)N1N=C(OC1c2ccccc2[N+](=O)[O-])c3ccc(cc3)n4c(C)ccc4C"}, {"compound_id": 3196297, "pref_name": "PREGNANETRIOL", "inchikey": "SCPADBBISMMJAW-UHHUKTEYSA-N", "inchi": "InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1", "smiles": "CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O"}, {"compound_id": 3449536, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-(TRIMETHYLSILYL)PHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "HTBZEOIWLXKLGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19F2NOSi/c1-23(2,3)13-9-7-12(8-10-13)16-11-22-18(21-16)17-14(19)5-4-6-15(17)20/h4-10,16H,11H2,1-3H3", "smiles": "C[Si](C)(C)c1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3450657, "pref_name": "1-[(6-CHLOROPYRIDIN-3-YL)METHYL]PIPERAZINE-2,3-DIONE", "inchikey": "HVZQSNUGEHHPNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClN3O2/c11-8-2-1-7(5-13-8)6-14-4-3-12-9(15)10(14)16/h1-2,5H,3-4,6H2,(H,12,15)", "smiles": "Clc1ccc(CN2CCNC(=O)C2=O)cn1"}, {"compound_id": 3214474, "pref_name": "1-NAPHTHALENESULFONIC ACID, 4-AMINO-3-HYDROXY-", "inchikey": "RXCMFQDTWCCLBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)", "smiles": "Nc1c(O)cc(c2ccccc12)S(=O)(=O)O"}, {"compound_id": 3199292, "pref_name": "1-BROMO-2,4,6-TRIFLUOROBENZENE", "inchikey": "PZBSPSOGEVCRQI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2BrF3/c7-6-4(9)1-3(8)2-5(6)10/h1-2H", "smiles": "FC=1C=C(F)C(Br)=C(F)C1"}, {"compound_id": 3434228, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N-ETHYL-6-ISOPROPOXY-1,4-DIMETHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "UKGJYRXXEHLFME-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27ClN4O3/c1-6-22(11-14-7-8-15(19)20-10-14)18-17(23(24)25)13(4)9-16(21(18)5)26-12(2)3/h7-8,10,12-13,16H,6,9,11H2,1-5H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(C(C)CC(OC(C)C)N2C)[N+](=O)[O-]"}, {"compound_id": 3217623, "pref_name": "1-AMINO-4-BROMO-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-SULFONIC ACID", "inchikey": "QZZSAWGVHXXMID-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21)", "smiles": "Nc1c2C(=O)c3ccccc3C(=O)c2c(Br)cc1S(O)(=O)=O"}, {"compound_id": 3428253, "pref_name": "2,5-DI(AZIRIDIN-1-YL)-3,6-DIBROMOCYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "VDWTYFRZGBERPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Br2N2O2/c11-5-7(13-1-2-13)9(15)6(12)8(10(5)16)14-3-4-14/h1-4H2", "smiles": "BrC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)Br"}, {"compound_id": 3206082, "pref_name": "4-[(2-AMINOCYCLOHEXYL)METHYL]-O-TOLUIDINE", "inchikey": "CRHCRZNTDDWSCP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N2/c1-10-8-11(6-7-13(10)15)9-12-4-2-3-5-14(12)16/h6-8,12,14H,2-5,9,15-16H2,1H3", "smiles": "NC1=CC=C(C=C1C)CC2CCCCC2N"}, {"compound_id": 3207539, "pref_name": "2,4,8,10-TETRAOXA-3,9-DIPHOSPHASPIRO[5.5]UNDECANE, 3,9-DICHLORO-, 3,9-DIOXIDE", "inchikey": "OCSPARJUBMYNLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Cl2O6P2/c6-14(8)10-1-5(2-11-14)3-12-15(7,9)13-4-5/h1-4H2/t5-,14-,15-/m1/s1", "smiles": "ClP1(=O)OCC2(CO1)COP(=O)(Cl)OC2"}, {"compound_id": 3452021, "pref_name": "2-(6-NITRO-2-TRIFLUOROMETHYL-1H-BENZIMIDAZOL-1-YL)ACETONITRILE", "inchikey": "GHHYAKRRVCVQBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5F3N4O2/c11-10(12,13)9-15-7-2-1-6(17(18)19)5-8(7)16(9)4-3-14/h1-2,5H,4H2", "smiles": "[O-][N+](=O)c1ccc2nc(n(CC#N)c2c1)C(F)(F)F"}, {"compound_id": 3259214, "pref_name": "ERYTHRO-3-AMINOASPARTIC ACID", "inchikey": "PGNYNCTUBKSHHL-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8N2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,5-6H2,(H,7,8)(H,9,10)", "smiles": "O=C(O)C(N)C(N)C(=O)O"}, {"compound_id": 3247992, "pref_name": "BALDRINAL", "inchikey": "QIUOVIRIFZOCLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3", "smiles": "CC(=O)OCC1=COC=C2C(C=O)=CC=C12"}, {"compound_id": 3432530, "pref_name": "PRETILACHLOR", "inchikey": "YLPGTOIOYRQOHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3", "smiles": "CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC"}, {"compound_id": 3448675, "pref_name": "PYRETHRIN", "inchikey": "VJFUPGQZSXIULQ-XIGJTORUSA-N", "inchi": "InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1", "smiles": "COC(=O)\\C(=C\\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)C\\C=C/C=C)C1(C)C)\\C"}, {"compound_id": 3431448, "pref_name": "2-(7-FLUORO-2-METHYL-3-OXO-4-(PROP-2-YNYL)-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)-5-METHYLISOINDOLINE-1,3-DIONE", "inchikey": "YGGFBJKJOQHWKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15FN2O4/c1-4-7-23-17-10-16(15(22)9-18(17)28-12(3)19(23)25)24-20(26)13-6-5-11(2)8-14(13)21(24)27/h1,5-6,8-10,12H,7H2,2-3H3", "smiles": "CC1Oc2cc(F)c(cc2N(CC#C)C1=O)N3C(=O)c4ccc(C)cc4C3=O"}, {"compound_id": 3253760, "pref_name": "2-(DIMETHYLAMINO)ETHYL METHACRYLATE", "inchikey": "JKNCOURZONDCGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3", "smiles": "CN(C)CCOC(=O)C(C)=C"}, {"compound_id": 3256084, "pref_name": "DIBENZOTHIOPHENE, 3-METHYL-", "inchikey": "URUCEYZTJIJMLX-UHFFFAOYSA-N", "smiles": "CC1=CC=C(C2=CC=CC=C2S3)C3=C1"}, {"compound_id": 3434461, "pref_name": "(Z)-2-CHLORO-5-((2-(2-(FURAN-3-YL)-1-NITROVINYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)PYRIDINE HYDROCHLORIC ACID SALT", "inchikey": "CLXGPZZFGOMQMU-QCCGTXRUSA-N", "inchi": "InChI=1S/C15H13ClN4O3.ClH/c16-14-2-1-12(8-18-14)9-19-5-4-17-15(19)13(20(21)22)7-11-3-6-23-10-11;/h1-3,6-8,10H,4-5,9H2;1H/b13-7-;", "smiles": "Cl.[O-][N+](=O)\\C(=C/c1cocc1)\\C2=NCCN2Cc3ccc(Cl)nc3"}, {"compound_id": 3454479, "pref_name": "(E)-METHYL 2-(2-((4-(6-CHLOROPYRIDIN-3-YL)-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "JIWPXFOIYQQLNB-PXLXIMEGSA-N", "inchi": "InChI=1S/C26H20ClNO6/c1-31-15-22(26(30)32-2)19-6-4-3-5-17(19)14-33-18-8-9-20-21(12-25(29)34-23(20)11-18)16-7-10-24(27)28-13-16/h3-13,15H,14H2,1-2H3/b22-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C(=CC(=O)Oc3c2)c4ccc(Cl)nc4"}, {"compound_id": 3217542, "pref_name": "TRIPOTASSIUM CITRATE", "inchikey": "QEEAPRPFLLJWCF-UHFFFAOYSA-K", "smiles": "[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O"}, {"compound_id": 3215756, "pref_name": "METHYL 3-CHLORO-P-ANISATE", "inchikey": "PINQDVFQCCFACD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3", "smiles": "COC(=O)c1ccc(OC)c(Cl)c1"}, {"compound_id": 3252444, "pref_name": "2,6-DIMETHYL-2-HEPTANOL", "inchikey": "HGDVHRITTGWMJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3", "smiles": "CC(C)CCCC(C)(C)O"}, {"compound_id": 3451564, "pref_name": "3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-(4-CHLOROBENZYLIDENE)-2-(4-METHYL PHENYLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "ZFIRQAXUXGQVEE-BUNZEZOSSA-N", "inchi": "InChI=1S/C25H19ClN4OS/c1-16-6-12-19(13-7-16)27-25-30(15-23-28-20-4-2-3-5-21(20)29-23)24(31)22(32-25)14-17-8-10-18(26)11-9-17/h2-14H,15H2,1H3,(H,28,29)/b22-14-,27-25-", "smiles": "Cc1ccc(cc1)\\N=C\\2/S\\C(=C/c3ccc(Cl)cc3)\\C(=O)N2Cc4nc5ccccc5[nH]4"}, {"compound_id": 3429103, "pref_name": "3-NITRO-N-PHENYL-BENZENESULFONAMIDE ", "inchikey": "OXJDTNIWMQCOQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O4S/c15-14(16)11-7-4-8-12(9-11)19(17,18)13-10-5-2-1-3-6-10/h1-9,13H", "smiles": "[O-][N+](=O)c1cccc(c1)S(=O)(=O)Nc2ccccc2"}, {"compound_id": 3196136, "pref_name": "FORMALDEHYDE, POLYMER WITH6-PHENYL-1,3,5-TRIAZINE-2,4-DIAMINE, BUTYLATED", "inchikey": "MSYLJRIXVZCQHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N5.CH2O/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;1-2/h1-5H,(H4,10,11,12,13,14);1H2", "smiles": "C=O.N=C1NC(=N)N=C(N1)C1=CC=CC=C1"}, {"compound_id": 3440756, "pref_name": "PYRIDIN-3-YL-PROPYL-DIPHOSPHATE", "inchikey": "LJAGTTOZXGTTTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO7P2/c10-17(11,12)16-18(13,14)15-6-2-4-8-3-1-5-9-7-8/h1,3,5,7H,2,4,6H2,(H,13,14)(H2,10,11,12)", "smiles": "OP(=O)(O)OP(=O)(O)OCCCc1cccnc1"}, {"compound_id": 3232350, "pref_name": "TETRABROMOCYCLODODECADIENE", "inchikey": "PFVPRSFKPPWGTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16Br4/c13-9-5-3-1-2-4-6-10(14)12(16)8-7-11(9)15/h1-4,9-12H,5-8H2", "smiles": "BrC1CCC(Br)C(Br)CC=CC=CCC1Br"}, {"compound_id": 3430970, "pref_name": "LIGUSTILIDE", "inchikey": "IQVQXVFMNOFTMU-FLIBITNWSA-N", "inchi": "InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-", "smiles": "CCC\\C=C\\1/OC(=O)C2=C1CCC=C2"}, {"compound_id": 3456010, "pref_name": "4-NITROPHENYL METHYLCARBAMATE", "inchikey": "CKMRVKWJCOOIFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O4/c1-9-8(11)14-7-4-2-6(3-5-7)10(12)13/h2-5H,1H3,(H,9,11)", "smiles": "CNC(=O)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3255889, "pref_name": "5-CHLORO-7-[[4-[(2-CYANOETHYL)ETHYLAMINO]PHENYL]AZO]-1,3-DIMETHYL-1H-BENZOTRIAZOLIUM METHYL SULPHATE", "inchikey": "ZWYBMYDAKNKDJC-UHFFFAOYSA-N", "inchi": "InChI=1/C19H22ClN7.CH4O4S/c1-4-27(11-5-10-21)16-8-6-15(7-9-16)22-23-17-12-14(20)13-18-19(17)26(3)24-25(18)2;1-5-6(2,3)4/h6-9,12-13,24H,4-5,11H2,1-3H3;1H3,(H,2,3,4)", "smiles": "N#CCCN(C1=CC=C(N=NC2=CC(Cl)=CC3=C2[NH+](NN3C)C)C=C1)CC.O=S(=O)([O-])OC"}, {"compound_id": 3459824, "pref_name": "5-(3,4-DIMETHOXYPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "FCEKGOPGMPGPPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O4/c1-23-16-8-5-12(9-17(16)24-2)15-10-14(18-19-15)11-3-6-13(7-4-11)20(21)22/h3-9,15,19H,10H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2CC(=NN2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3457923, "pref_name": "4-{[1-(4-METHOXYPHENYL)-3-OXO-3-(2-OXO-2H-CHROMEN-3-YL)PROPYL]AMINO}BENZOIC ACID", "inchikey": "IDDBECKCOGYPNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21NO6/c1-32-20-12-8-16(9-13-20)22(27-19-10-6-17(7-11-19)25(29)30)15-23(28)21-14-18-4-2-3-5-24(18)33-26(21)31/h2-14,22,27H,15H2,1H3,(H,29,30)", "smiles": "COc1ccc(cc1)C(CC(=O)C2=Cc3ccccc3OC2=O)Nc4ccc(cc4)C(=O)O"}, {"compound_id": 3252092, "pref_name": "N-CYCLOHEXYLANILINE", "inchikey": "TXTHKGMZDDTZFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2", "smiles": "C1CCC(CC1)Nc1ccccc1"}, {"compound_id": 2322425, "pref_name": "FOSMANOGEPIX", "inchikey": "JQONJQKKVAHONF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N4O6P/c23-22-19(4-3-11-26(22)15-31-33(27,28)29)20-13-18(25-32-20)12-16-6-8-17(9-7-16)14-30-21-5-1-2-10-24-21/h1-11,13,23H,12,14-15H2,(H2,27,28,29)", "smiles": "Nc1c(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)ccc[n+]1COP(=O)([O-])O"}, {"compound_id": 3257778, "pref_name": "1(3H)-ISOBENZOFURANONE, 3,3-BIS(6-HYDROXY[1,1'-BIPHENYL]-3-YL)-", "inchikey": "TYHJGSAUZOLXEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H22O4/c33-29-17-15-23(19-26(29)21-9-3-1-4-10-21)32(28-14-8-7-13-25(28)31(35)36-32)24-16-18-30(34)27(20-24)22-11-5-2-6-12-22/h1-20,33-34H", "smiles": "OC1=C(C=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC(=C(O)C=C1)C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 2321266, "pref_name": "N-METHYL-D-ASPARTIC ACID (NMDA)", "inchikey": "HOKKHZGPKSLGJE-GSVOUGTGSA-N", "inchi": "InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1", "smiles": "CN[C@H](CC(=O)O)C(=O)O"}, {"compound_id": 3428395, "pref_name": "5-(4-{2-[1-(5-PHENYL-PYRIDIN-2-YL)-ETH-(E)-YLIDENEAMINOOXY]-ETHOXY}-BENZYL)-THIAZOLIDINE-2,4-DIONE ", "inchikey": "SKFBHBYQZHUEME-OGLMXYFKSA-N", "inchi": "InChI=1S/C25H23N3O4S/c1-17(22-12-9-20(16-26-22)19-5-3-2-4-6-19)28-32-14-13-31-21-10-7-18(8-11-21)15-23-24(29)27-25(30)33-23/h2-12,16,23H,13-15H2,1H3,(H,27,29,30)/b28-17+", "smiles": "C\\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\\c3ccc(cn3)c4ccccc4"}, {"compound_id": 3246562, "pref_name": "3-CYANO-7-HYDROXYCOUMARIN", "inchikey": "IJQYTHQDUDCJEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H", "smiles": "c1cc(cc2c1cc(C#N)c(=O)o2)O"}, {"compound_id": 3204213, "pref_name": "2-BROMO-5-FLUOROBENZALDEHYDE", "inchikey": "CJUCIKJLMFVWIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrFO/c8-7-2-1-6(9)3-5(7)4-10/h1-4H", "smiles": "Fc1ccc(Br)c(C=O)c1"}, {"compound_id": 3433453, "pref_name": "(Z)-3-((4-BENZYL-5-OXOFURAN-2(5H)-YLIDENE)METHYL)BENZONITRILE ", "inchikey": "LCONRNQYWHVINT-WQRHYEAKSA-N", "inchi": "InChI=1S/C19H13NO2/c20-13-16-8-4-7-15(9-16)11-18-12-17(19(21)22-18)10-14-5-2-1-3-6-14/h1-9,11-12H,10H2/b18-11-", "smiles": "O=C1O\\C(=C/c2cccc(c2)C#N)\\C=C1Cc3ccccc3"}, {"compound_id": 3439144, "pref_name": "4-{4-[4-(3-CHLORO-PHENYL)-PIPERAZINE-1-YL]-6-PHENYLAMINO-[1,3,5]TRIAZIN-2-YLOXY}-CHROMEN-2-ONE", "inchikey": "OSOFYUFFVMTWFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23ClN6O3/c29-19-7-6-10-21(17-19)34-13-15-35(16-14-34)27-31-26(30-20-8-2-1-3-9-20)32-28(33-27)38-24-18-25(36)37-23-12-5-4-11-22(23)24/h1-12,17-18H,13-16H2,(H,30,31,32,33)", "smiles": "Clc1cccc(c1)N2CCN(CC2)c3nc(Nc4ccccc4)nc(OC5=CC(=O)Oc6ccccc56)n3"}, {"compound_id": 3427058, "pref_name": "CARPROPAMID", "inchikey": "RXDMAYSSBPYBFW-NAUIOFCNSA-N", "inchi": "InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10?,14?/m1/s1", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)N[C@H](C)c2ccc(Cl)cc2"}, {"compound_id": 3217751, "pref_name": "4-AMINOIMIDAZOLE", "inchikey": "QRZMXADUXZADTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)", "smiles": "Nc1[nH]cnc1"}, {"compound_id": 3457242, "pref_name": "ISOPROPYL 2-CINNAMAMIDOACETATE", "inchikey": "NKCHUOCEGNQEET-CMDGGOBGSA-N", "inchi": "InChI=1S/C14H17NO3/c1-11(2)18-14(17)10-15-13(16)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,15,16)/b9-8+", "smiles": "CC(C)OC(=O)CNC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3220056, "pref_name": "MONO-C18 ALKYL SULFOSUCCINATE", "inchikey": "HEIDDYGTHXZQGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-21(23)19-20(22(24)25)30(26,27)28/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28)", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O"}, {"compound_id": 3123098, "pref_name": "SAFIMALTIB", "inchikey": "APWRZPQBPCAXFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11F6N5O2/c21-19(22,23)15-8-10(4-6-27-15)30-18(33)13-9-29-31(16(13)20(24,25)26)14-3-1-2-12-11(14)5-7-28-17(12)32/h1-9H,(H,28,32)(H,27,30,33)", "smiles": "O=C(Nc1ccnc(C(F)(F)F)c1)c1cnn(-c2cccc3c(=O)[nH]ccc23)c1C(F)(F)F"}, {"compound_id": 3197043, "pref_name": "N-(TERT-BUTYLOXYCARBONYL)-L-THREONINE", "inchikey": "LLHOYOCAAURYRL-GDVGLLTNSA-N", "inchi": "InChI=1/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)C(O)C"}, {"compound_id": 3442724, "pref_name": "3-BENZYL-1-(4-BROMOBENZYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "KCIHLUPQHNXQQD-WZNAITLGSA-N", "inchi": "InChI=1S/C26H29BrN2O6/c1-26(2)34-23-22(32-3)21(33-24(23)35-26)19-13-20(30)29(15-16-7-5-4-6-8-16)25(31)28(19)14-17-9-11-18(27)12-10-17/h4-12,19,21-24H,13-15H2,1-3H3/t19?,21-,22+,23-,24-/m1/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C3CC(=O)N(Cc4ccccc4)C(=O)N3Cc5ccc(Br)cc5"}, {"compound_id": 3449744, "pref_name": "N-(2-(4-BENZYLPHENOXY)ETHYL)-O-CYCLOHEXYLHYDROXYLAMINE", "inchikey": "FIVKPRDVHCZOQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO2/c1-3-7-18(8-4-1)17-19-11-13-20(14-12-19)23-16-15-22-24-21-9-5-2-6-10-21/h1,3-4,7-8,11-14,21-22H,2,5-6,9-10,15-17H2", "smiles": "C(COc1ccc(Cc2ccccc2)cc1)NOC3CCCCC3"}, {"compound_id": 3260675, "pref_name": "A,A,A-TRIFLUORO-2-NITRO-P-TOLUIDINE", "inchikey": "ATXBGHLILIABGX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2", "smiles": "O=[N+]([O-])C1=CC(=CC=C1N)C(F)(F)F"}, {"compound_id": 3251833, "pref_name": "CYCLOOCT-4-EN-1-YL ACETATE", "inchikey": "QWGXPNSOYZOCHH-IHWYPQMZSA-N", "inchi": "InChI=1/C10H16O2/c1-9(11)12-10-7-5-3-2-4-6-8-10/h2-3,10H,4-8H2,1H3", "smiles": "O=C(OC1CCC=CCCC1)C"}, {"compound_id": 3455437, "pref_name": "N-ETHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)-N-PHENYLACETAMIDE", "inchikey": "MMVHMYGOIBJMPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F3N2O3/c1-3-20(11-7-5-4-6-8-11)12(21)9-22-14-10(2)13(19-23-14)15(16,17)18/h4-8H,3,9H2,1-2H3", "smiles": "CCN(C(=O)COc1onc(c1C)C(F)(F)F)c2ccccc2"}, {"compound_id": 3449610, "pref_name": "(R)-6-CHLORO-N2-ETHYL-N4-(1-PHENYLETHYL)-N2-PROPYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "TXNFRWGPPRYDPR-GFCCVEGCSA-N", "inchi": "InChI=1S/C16H22ClN5/c1-4-11-22(5-2)16-20-14(17)19-15(21-16)18-12(3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3,(H,18,19,20,21)/t12-/m1/s1", "smiles": "CCCN(CC)c1nc(Cl)nc(N[C@H](C)c2ccccc2)n1"}, {"compound_id": 3446093, "pref_name": "3-(BIPHENYL-4-YL-1-(5-BROMOTHIEN-2-YL)-)PROP-2-EN-1-ONE", "inchikey": "ARJWXBFGGZJNQU-DHZHZOJOSA-N", "inchi": "InChI=1S/C19H13BrOS/c20-19-13-12-18(22-19)17(21)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-13H/b11-8+", "smiles": "Brc1ccc(s1)C(=O)\\C=C\\c2ccc(cc2)c3ccccc3"}, {"compound_id": 3233934, "pref_name": "ALPHA-KETOCAPROIC ACID", "inchikey": "XNIHZNNZJHYHLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)", "smiles": "CCCCC(=O)C(O)=O"}, {"compound_id": 3213478, "pref_name": "2-METHYLMYRISTIC ACID", "inchikey": "BWCZFWIRIAYLHO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17)", "smiles": "O=C(O)C(C)CCCCCCCCCCCC"}, {"compound_id": 3234069, "pref_name": "4-METHYL-6-(NAPHTHYLAZO)BENZENE-1,3-DIAMINE", "inchikey": "ISAXZYNEXMETQQ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16N4/c1-11-9-17(15(19)10-14(11)18)21-20-16-8-4-6-12-5-2-3-7-13(12)16/h2-10H,18-19H2,1H3", "smiles": "N(=NC=1C=C(C(N)=CC1N)C)C2=CC=CC=3C=CC=CC23"}, {"compound_id": 3231138, "pref_name": "2,5-ANHYDRO-5-(HYDROXYMETHYL)-6-O-TETRADECANOYLUNDEC-6-ULOPYRANOSE", "inchikey": "ZDHFXSHOJAMQQP-GNLNNVQDSA-N", "inchi": "InChI=1S/C26H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(30)38-26(24(35)22(33)20(31)17(14-27)37-26)25(16-29)23(34)21(32)18(15-28)36-25/h17-18,20-24,27-29,31-35H,2-16H2,1H3/t17-,18-,20-,21-,22+,23+,24-,25+,26+/m1/s1", "smiles": "O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)CCCCCCCCCCCCC"}, {"compound_id": 3222221, "pref_name": "2,2',3,3',5,5',6,6'-OCTAFLUORO-4,4'-DINITRO-1,1'-BIPHENYL", "inchikey": "FHSUVJURYZPEIO-UHFFFAOYSA-N", "inchi": "InChI=1/C12F8N2O4/c13-3-1(4(14)8(18)11(7(3)17)21(23)24)2-5(15)9(19)12(22(25)26)10(20)6(2)16", "smiles": "O=[N+]([O-])C1=C(F)C(F)=C(C(F)=C1F)C=2C(F)=C(F)C(=C(F)C2F)[N+](=O)[O-]"}, {"compound_id": 3259421, "pref_name": "4-((PHENYLSULPHONYL)OXY)PHTHALIC ACID", "inchikey": "HOWKEJQAUVTCTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O7S/c15-13(16)11-7-6-9(8-12(11)14(17)18)21-22(19,20)10-4-2-1-3-5-10/h1-8H,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1c(cc(OS(=O)(=O)c2ccccc2)cc1)C(=O)O"}, {"compound_id": 3236347, "pref_name": "2,5,8,11,14,17,20,23,26,29,32,35,38,41-TETRADECAOXATRITETRACONTAN-43-OL", "inchikey": "FIZLVWZQZZCBQJ-UHFFFAOYSA-N", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3456612, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-(PYRIDIN-3-YL)-1H-PYRROL-2(5H)-ONE", "inchikey": "ZLQWDFDKDJUBGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3OS/c1-13-12-23(18(24)17(13)14-7-6-10-21-11-14)20(2,3)19-22-15-8-4-5-9-16(15)25-19/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4cccnc4"}, {"compound_id": 3253479, "pref_name": "(4,4-DIMETHYL-2,5-DIOXO-1,3-IMIDAZOLIDINEDIYL)DI-2,1-ETHANEDIYL 3-MERCAPTOPROPIONATE", "inchikey": "LJOCSZWVBPUWHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O6S2/c1-15(2)13(20)16(5-7-22-11(18)3-9-24)14(21)17(15)6-8-23-12(19)4-10-25/h24-25H,3-10H2,1-2H3", "smiles": "CC1(C)N(CCOC(=O)CCS)C(=O)N(CCOC(=O)CCS)C1=O"}, {"compound_id": 3215690, "pref_name": "7-OH-METOSULAM (M2)", "inchikey": "XVHOJFIIGLVOKN-UHFFFAOYSA-N", "smiles": "CC1=CC=C(C(=C1Cl)NS(=O)(=O)C2=NN3C(=CC(=NC3=N2)OC)O)Cl"}, {"compound_id": 3460091, "pref_name": "N-(3-HYDROXYPHENYL)-2-(1H-IMIDAZOL-1-YL)ACETAMIDE", "inchikey": "UNDHSYDBQKGUKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O2/c15-10-3-1-2-9(6-10)13-11(16)7-14-5-4-12-8-14/h1-6,8,15H,7H2,(H,13,16)", "smiles": "Oc1cccc(NC(=O)Cn2ccnc2)c1"}, {"compound_id": 3240821, "pref_name": "CYANOPHOS", "inchikey": "SCKHCCSZFPSHGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3", "smiles": "COP(=S)(OC)Oc1ccc(cc1)C#N"}, {"compound_id": 3211044, "pref_name": "ETHYL 5-HYDROXY-6-METHYL-4-OXO-4H-PYRAN-2-CARBOXYLATE", "inchikey": "LXHGALLQKKIMAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O5/c1-3-13-9(12)7-4-6(10)8(11)5(2)14-7/h4,11H,3H2,1-2H3", "smiles": "CCOC(=O)c1cc(=O)c(O)c(C)o1"}, {"compound_id": 3203327, "pref_name": "1-(DOCOS-13-ENYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID", "inchikey": "CDCVCKDFKJKQJN-UHFFFAOYSA-N", "inchi": "InChI=1/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-24-25(27(30)31)23-26(28)29/h9-10,25H,2-8,11-24H2,1H3,(H,30,31)", "smiles": "O=C1N(CCCCCCCCCCCCC=CCCCCCCCC)CC(C(=O)O)C1"}, {"compound_id": 3244930, "pref_name": "4,4'-BIS(1-BUTYLPENTYL)-2,2'-BIPYRIDINE", "inchikey": "BLDQUHPMDSICNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H44N2/c1-5-9-13-23(14-10-6-2)25-17-19-29-27(21-25)28-22-26(18-20-30-28)24(15-11-7-3)16-12-8-4/h17-24H,5-16H2,1-4H3", "smiles": "CCCCC(CCCC)c1cc(ncc1)c1cc(ccn1)C(CCCC)CCCC"}, {"compound_id": 3234546, "pref_name": "3-PHENYL-3-PROPYLPENTANE-1,5-DIOL", "inchikey": "RCNZXFQYVXUHBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-2-8-14(9-11-15,10-12-16)13-6-4-3-5-7-13/h3-7,15-16H,2,8-12H2,1H3", "smiles": "CCCC(CCO)(CCO)c1ccccc1"}, {"compound_id": 3205147, "pref_name": "3,3'-OXYBIS-1-PROPANOL", "inchikey": "SZXQTJUDPRGNJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2", "smiles": "OCCCOCCCO"}, {"compound_id": 3442610, "pref_name": "(R)-O-BENZYL-N-1-HYDROXYMETHYL PROPYL CARBAMATE", "inchikey": "SBWYBQRWDXWJDV-LLVKDONJSA-N", "inchi": "InChI=1S/C12H17NO3/c1-2-11(8-14)13-12(15)16-9-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,13,15)/t11-/m1/s1", "smiles": "CC[C@H](CO)NC(=O)OCc1ccccc1"}, {"compound_id": 3194927, "pref_name": "OCTACOSYL METHACRYLATE", "inchikey": "DOSZZJGMUXDZAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H62O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-32(33)31(2)3/h2,4-30H2,1,3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3224411, "pref_name": "1-(METHYLOCTADECYLAMINO)PROPAN-2-OL", "inchikey": "FIIVRQMXFMRFJI-UHFFFAOYSA-N", "inchi": "InChI=1/C22H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(3)21-22(2)24/h22,24H,4-21H2,1-3H3", "smiles": "OC(C)CN(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3210045, "pref_name": "1,3-PROPANEDIAMINE, N,N'-DIMETHYL-N-[3-(METHYLAMINO)PROPYL]-", "inchikey": "PQYGBJHVVYREGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H23N3/c1-10-6-4-8-12(3)9-5-7-11-2/h10-11H,4-9H2,1-3H3", "smiles": "CNCCCN(C)CCCNC"}, {"compound_id": 3445578, "pref_name": "(4-BROMOPHENYL)(MORPHOLINO)METHANETHIONE", "inchikey": "ODPCYSHKSFQFRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12BrNOS/c12-10-3-1-9(2-4-10)11(15)13-5-7-14-8-6-13/h1-4H,5-8H2", "smiles": "Brc1ccc(cc1)C(=S)N2CCOCC2"}, {"compound_id": 3240198, "pref_name": "ISOSTEARYL NEOPEN- TANOATE", "inchikey": "JSOVGYMVTPPEND-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46O2/c1-21(2)19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25-22(24)23(3,4)5/h21H,6-20H2,1-5H3", "smiles": "CC(C)CCCCCCCCCCCCCCCOC(=O)C(C)(C)C"}, {"compound_id": 3237955, "pref_name": "N-D-GLUCONOYL-BETA-ALANINE", "inchikey": "IHYVWNRKXGTLCO-CCXZUQQUSA-N", "inchi": "InChI=1S/C9H17NO8/c11-3-4(12)6(15)7(16)8(17)9(18)10-2-1-5(13)14/h4,6-8,11-12,15-17H,1-3H2,(H,10,18)(H,13,14)/t4-,6-,7+,8-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCCC(O)=O"}, {"compound_id": 3251320, "pref_name": "1,1'-(PROPYLENEDIOXY)DIPROPAN-2-OL", "inchikey": "LEQCJROTXBYLEU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O4/c1-7(10)4-12-6-9(3)13-5-8(2)11/h7-11H,4-6H2,1-3H3", "smiles": "OC(C)COCC(OCC(O)C)C"}, {"compound_id": 3430513, "pref_name": "MONOCROTALINE N-OXIDE", "inchikey": "LHVAZUAALQTANZ-ANYXPJNNSA-N", "inchi": "InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-,17?/m0/s1", "smiles": "C[C@H]1C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23"}, {"compound_id": 3214307, "pref_name": "O-BENZYLBENZOIC ACID", "inchikey": "FESDHLLVLYZNFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)", "smiles": "OC(=O)c1c(Cc2ccccc2)cccc1"}, {"compound_id": 2320292, "pref_name": "IOBENGUANE SULFATE I 131", "inchikey": "XNACDNPGABUBFR-GNPGNDBSSA-N", "inchi": "InChI=1S/2C8H10IN3.H2O4S/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h2*1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)/i2*9+4;", "smiles": "N=C(N)NCc1cccc([131I])c1.N=C(N)NCc1cccc([131I])c1.O=S(=O)(O)O"}, {"compound_id": 3199026, "pref_name": "PERASTINE", "inchikey": "ZVWXNGJQZCPYLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)22-17-16-21-14-8-3-9-15-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2", "smiles": "C1CCN(CC1)CCOC(c2ccccc2)c3ccccc3"}, {"compound_id": 3194768, "pref_name": "7,9-DIHYDRO-1,3,9-TRIMETHYL-1H-PURINE-2,6,8(3H)-TRIONE", "inchikey": "CWENCZHQIWXCCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14)", "smiles": "Cn1c(=O)[nH]c2c1n(C)c(=O)n(C)c2=O"}, {"compound_id": 3258053, "pref_name": "IPOMEANOL", "inchikey": "RJYQLMILDVERHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,10H,2-3H2,1H3", "smiles": "CC(O)CCC(=O)c1cocc1"}, {"compound_id": 2318729, "pref_name": "ALMASILATE", "inchikey": "PIEXSEDEFNIKCT-UHFFFAOYSA-N", "inchi": "InChI=1S/2Al.Mg.4O3Si.H2O/c;;;4*1-4(2)3;/h;;;;;;;1H2/q2*+3;+2;4*-2;", "smiles": "O.O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Al+3].[Al+3].[Mg+2]"}, {"compound_id": 3216930, "pref_name": "1-CHLORO-1,1,2-TRIFLUOROETHANE", "inchikey": "HILNUELUDBMBJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2ClF3/c3-2(5,6)1-4/h1H2", "smiles": "FCC(F)(F)Cl"}, {"compound_id": 3241930, "pref_name": "PROPYL ISOCYANATE", "inchikey": "OQURWGJAWSLGQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO/c1-2-3-5-4-6/h2-3H2,1H3", "smiles": "CCCN=C=O"}, {"compound_id": 3437687, "pref_name": "6-[(1H-BENZO[D]IMIDAZOL-2-YLTHIO)METHYL]-N2-(4-CHLOROPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "XFIGUSATNZORBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN7S/c18-10-5-7-11(8-6-10)20-16-24-14(23-15(19)25-16)9-26-17-21-12-3-1-2-4-13(12)22-17/h1-8H,9H2,(H,21,22)(H3,19,20,23,24,25)", "smiles": "Nc1nc(CSc2nc3ccccc3[nH]2)nc(Nc4ccc(Cl)cc4)n1"}, {"compound_id": 3444646, "pref_name": "2-(4-BENZYLPIPERIDIN-1-YL)CYCLOHEXYL ACETATE", "inchikey": "FWDJBQGSJBAJPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29NO2/c1-16(22)23-20-10-6-5-9-19(20)21-13-11-18(12-14-21)15-17-7-3-2-4-8-17/h2-4,7-8,18-20H,5-6,9-15H2,1H3", "smiles": "CC(=O)OC1CCCCC1N2CCC(Cc3ccccc3)CC2"}, {"compound_id": 3222203, "pref_name": "4-(HYDROXYMETHYL)OXAZOLIDINE-2,5-DIONE", "inchikey": "KVUIJQRUDVLWAI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5NO4/c6-1-2-3(7)9-4(8)5-2/h2,6H,1H2,(H,5,8)", "smiles": "O=C1OC(=O)C(N1)CO"}, {"compound_id": 3249924, "pref_name": "2-METHOXYETHYL 4-[[2-(ACETYLAMINO)-4-[BIS(2-HYDROXYETHYL)AMINO]-5-ETHOXYPHENYL]AZO]-3-CYANO-5-NITROBENZOATE", "inchikey": "GGCRADARBDTZLF-UHFFFAOYSA-N", "inchi": "InChI=1/C25H30N6O9/c1-4-39-23-14-20(19(27-16(2)34)13-21(23)30(5-7-32)6-8-33)28-29-24-18(15-26)11-17(12-22(24)31(36)37)25(35)40-10-9-38-3/h11-14,32-33H,4-10H2,1-3H3,(H,27,34)", "smiles": "N#CC=1C=C(C=C(C1N=NC=2C=C(OCC)C(=CC2NC(=O)C)N(CCO)CCO)[N+](=O)[O-])C(=O)OCCOC"}, {"compound_id": 3209050, "pref_name": "2-METHYL-1-(3-SULPHONATOPROPYL)QUINOLINIUM", "inchikey": "XOQBXKBUTMRNQS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15NO3S/c1-11-7-8-12-5-2-3-6-13(12)14(11)9-4-10-18(15,16)17/h2-3,5-8H,4,9-10H2,1H3", "smiles": "O=S(=O)([O-])CCC[N+]=1C=2C=CC=CC2C=CC1C"}, {"compound_id": 3254739, "pref_name": "4-[[4-(DIPHENYLMETHYLPIPERAZIN-1-YL]METHYL]-N-ETHYLBENZENE-1,2-DIAMINE", "inchikey": "RSQNEZNUWFHLAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N4/c1-2-28-25-14-13-21(19-24(25)27)20-29-15-17-30(18-16-29)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,26,28H,2,15-18,20,27H2,1H3", "smiles": "CCNc1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1N"}, {"compound_id": 3451527, "pref_name": "(E)-1-(6'-HYDROXY-1',3'-DIMETHYL-1',2',3',4'-TETRAHYDRO-2',4'-DIOXOPYRIMIDIN-5'-YL)-3-[-P-{(1''-(P-CHLOROPHENYL)-1H-1'',2'',3''-TRIAZOL-4''-YL)METHOXY}PHENYL]-PROP-2-ENE-1-ONE", "inchikey": "DESVUNGKJMNEOO-LFYBBSHMSA-N", "inchi": "InChI=1S/C24H20ClN5O5/c1-28-22(32)21(23(33)29(2)24(28)34)20(31)12-5-15-3-10-19(11-4-15)35-14-17-13-30(27-26-17)18-8-6-16(25)7-9-18/h3-13,32H,14H2,1-2H3/b12-5+", "smiles": "CN1C(=C(C(=O)\\C=C\\c2ccc(OCc3cn(nn3)c4ccc(Cl)cc4)cc2)C(=O)N(C)C1=O)O"}, {"compound_id": 2124536, "pref_name": "MACITENTAN", "inchikey": "JGCMEBMXRHSZKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)", "smiles": "CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1"}, {"compound_id": 3449432, "pref_name": "2-(4-(4-ETHYLPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "HFVYYOKUNNKBDF-CPNJWEJPSA-N", "inchi": "InChI=1S/C18H21NO3/c1-3-15-5-7-17(8-6-15)22-18-11-9-16(10-12-18)20-14-13-19-21-4-2/h5-13H,3-4,14H2,1-2H3/b19-13+", "smiles": "CCO\\N=C\\COc1ccc(Oc2ccc(CC)cc2)cc1"}, {"compound_id": 3215157, "pref_name": "3-(DIETHYLAMINO)-4'-FLUOROPROPIOPHENONE HYDROCHLORIDE", "inchikey": "AKNWAXJGJZVLIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18FNO/c1-3-15(4-2)10-9-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3", "smiles": "Cl.CCN(CC)CCC(=O)c1ccc(F)cc1"}, {"compound_id": 3447679, "pref_name": "3-(2,4-DICHLOROPHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "RKGJWRREKVKPCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO3/c1-6(2)10-11(16)15(12(17)18-10)9-4-3-7(13)5-8(9)14/h3-5H,1-2H3", "smiles": "CC(=C1OC(=O)N(C1=O)c2ccc(Cl)cc2Cl)C"}, {"compound_id": 3435167, "pref_name": "OMEGA-HYDROXYPACHYBASIN", "inchikey": "UZLMVCOKWZNITE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-7-8-5-11-13(12(17)6-8)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2", "smiles": "OCc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 3255484, "pref_name": "POLYGLYCERYL-4 OLEATE", "inchikey": "RAIRMBHOCCUQAG-ALCCZGGFSA-N", "inchi": "InChI=1S/C36H70O14/c37-19-27(43)14-12-10-8-6-4-2-1-3-5-7-9-11-13-26(15-28(44)20-38)33(16-29(45)21-39)34(17-30(46)22-40)35(18-31(47)23-41)36(49)50-25-32(48)24-42/h5,7,26-35,37-48H,1-4,6,8-25H2/b7-5-", "smiles": "OCC(O)CCCCCCCCCC=C/CCCC(CC(O)CO)C(CC(O)CO)C(CC(O)CO)C(CC(O)CO)C(=O)OCC(O)CO"}, {"compound_id": 3242579, "pref_name": "BRYODULCOSIGENIN", "inchikey": "FPMQKXQOBKDVHF-ZGUWQJCPSA-N", "inchi": "InChI=1S/C30H50O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-24,31-32,34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24?,28+,29-,30+/m1/s1", "smiles": "C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C"}, {"compound_id": 3206908, "pref_name": "BENZENE-1,2,3,4-TETRACARBOXYLIC ACID", "inchikey": "GCAIEATUVJFSMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O8/c11-7(12)3-1-2-4(8(13)14)6(10(17)18)5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)", "smiles": "OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O"}, {"compound_id": 3252017, "pref_name": "7-ETHYLIDENE-4,21-BIS(PROPAN-2-YL)-2-OXA-12,13-DITHIA-5,8,20,23-TETRAAZABICYCLO[8.7.6]TRICOS-16-ENE-3,6,9,19,22-PENTONE", "inchikey": "OHRURASPPZQGQM-HMLXJHLFSA-N", "inchi": "InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7?,16-6-/t15-,17-,19-,20+/m1/s1", "smiles": "C/C=C1NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O"}, {"compound_id": 3221305, "pref_name": "ACEPERONE", "inchikey": "VDGZERMDPAAZEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28)", "smiles": "CC(=O)NCC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccccc1"}, {"compound_id": 3435135, "pref_name": "(R)-1-((10-BROMO-2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "IZUTWKFKUGEKHR-GOSISDBHSA-N", "inchi": "InChI=1S/C24H27BrN2O5/c1-29-19-8-13-14-9-20(30-2)22(32-4)11-16(14)23(25)17(15(13)10-21(19)31-3)12-27-7-5-6-18(27)24(26)28/h8-11,18H,5-7,12H2,1-4H3,(H2,26,28)/t18-/m1/s1", "smiles": "COc1cc2c(Br)c(CN3CCC[C@@H]3C(=O)N)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3254304, "pref_name": "APHIDICOLIN GLYCINATE", "inchikey": "IOASYARYEYRREA-GTPITJCNSA-N", "inchi": "InChI=1S/C22H37NO5/c1-19(12-24)16-4-3-14-9-15-10-21(14,20(16,2)6-5-17(19)25)7-8-22(15,27)13-28-18(26)11-23/h14-17,24-25,27H,3-13,23H2,1-2H3/t14-,15+,16-,17+,19-,20-,21-,22-/m0/s1", "smiles": "[Cl-].C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]3C[C@@H]4C[C@]23CC[C@]4(O)COC(=O)CN.[H+]"}, {"compound_id": 3193302, "pref_name": "3-(TRICHLOROSILYL)PROPIONONITRILE", "inchikey": "OLBGECWYBGXCNV-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4Cl3NSi/c4-8(5,6)3-1-2-7/h1,3H2", "smiles": "N#CCC[Si](Cl)(Cl)Cl"}, {"compound_id": 3437113, "pref_name": "REL-(1S,3S,3AR,9BS)-ETHYL 4-(4-METHOXYPHENYL)-3A-NITRO-3-(4-NITROPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCHROMENO[3,4-C]PYRROLE-1-CARBOXYLATE", "inchikey": "RKJYDMRQQNOIRY-SCVKYSIUSA-N", "inchi": "InChI=1S/C27H25N3O8/c1-3-37-26(31)23-22-20-6-4-5-7-21(20)38-25(17-10-14-19(36-2)15-11-17)27(22,30(34)35)24(28-23)16-8-12-18(13-9-16)29(32)33/h4-15,22-25,28H,3H2,1-2H3/t22-,23-,24-,25?,27+/m0/s1", "smiles": "CCOC(=O)[C@H]1N[C@@H](c2ccc(cc2)[N+](=O)[O-])[C@]3(C(Oc4ccccc4[C@@H]13)c5ccc(OC)cc5)[N+](=O)[O-]"}, {"compound_id": 3429536, "pref_name": "GINKGOLIDE C", "inchikey": "SDFUECHWMIWNAG-ANJFEFBOSA-N", "inchi": "InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)19-14(26)29-10-6(21)7(16(2,3)4)17(20(10,19)18(5,11)27)9(23)13(25)30-15(17)31-19/h5-11,15,21-23,27H,1-4H3/t5-,6+,7+,8+,9+,10?,11+,15+,17+,18-,19-,20-/m1/s1", "smiles": 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{"compound_id": 3216609, "pref_name": "5-HYDROXY-3,13,21-TRIAZAPENTACYCLO[11.8.0.02,10.04,9.015,20]HENICOSA-1(21),2(10),4(9),5,7,15,17,19-OCTAEN-14-ONE", "inchikey": "ZJQXOYNZSJVQDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O2/c22-14-7-3-5-10-11-8-9-21-17(16(11)20-15(10)14)19-13-6-2-1-4-12(13)18(21)23/h1-7,20,22H,8-9H2", "smiles": "c1ccc2c(c1)c(=O)n1CCc3c4cccc(c4[nH]c3c1n2)O"}, {"compound_id": 3197123, "pref_name": "TRIMETHYLSILYL 10-UNDECENOATE", "inchikey": "VMXRWOBZWPBJEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2Si/c1-5-6-7-8-9-10-11-12-13-14(15)16-17(2,3)4/h5H,1,6-13H2,2-4H3", "smiles": "C[Si](C)(C)OC(=O)CCCCCCCCC=C"}, {"compound_id": 3250415, "pref_name": "1,3-DIMETHYL-5-NITROURACIL", "inchikey": "SDLBIQNBDPOOPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7N3O4/c1-7-3-4(9(12)13)5(10)8(2)6(7)11/h3H,1-2H3", "smiles": "O=C1C(=CN(C(=O)N1C)C)[N+](=O)[O-]"}, {"compound_id": 3239949, "pref_name": "2-HYDROXYHEXYL DIHYDROGEN PHOSPHATE", "inchikey": "SXDJZSWZEVDTKV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15O5P/c1-2-3-4-6(7)5-11-12(8,9)10/h6-7H,2-5H2,1H3,(H2,8,9,10)", "smiles": "O=P(O)(O)OCC(O)CCCC"}, {"compound_id": 3221824, "pref_name": "BENZENAMINE, 4-[2-(2-BENZOTHIAZOLYL)ETHENYL]-N,N-DIMETHYL-", "inchikey": "MVMOMSLTZMMLJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2S/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17/h3-12H,1-2H3/b12-9+", "smiles": "CN(C)c1ccc(/C=C/c2nc3c(s2)cccc3)cc1"}, {"compound_id": 3446387, "pref_name": "N-NITROSO-T(3)-ISOPROPYL-R(2),C(6)-DI-2'-FURYLPIPERIDIN-4-ONE OXIME", "inchikey": "NWPZRIXQMTYQNK-PDGQHHTCSA-N", "inchi": "InChI=1S/C17H20N2O4/c1-11(2)16-12(18-21)9-13(14-5-3-7-22-14)19(10-20)17(16)15-6-4-8-23-15/h3-8,10-11,13,16-17,21H,9H2,1-2H3/b18-12-", "smiles": "CC(C)C1C(N(C=O)C(C/C/1=N/O)c2occc2)c3occc3"}, {"compound_id": 3261435, "pref_name": "1-CHLOROBUTAN-2-ONE", "inchikey": "AALRHBLMAVGWRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO/c1-2-4(6)3-5/h2-3H2,1H3", "smiles": "CCC(=O)CCl"}, {"compound_id": 3431546, "pref_name": "4-CHLORO-2-(3,4-DICHLOROPHENYLCARBAMOYL)PHENYL HEPTYLCARBAMATE ", "inchikey": "TWLVZSJGQMPIPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23Cl3N2O3/c1-2-3-4-5-6-11-25-21(28)29-19-10-7-14(22)12-16(19)20(27)26-15-8-9-17(23)18(24)13-15/h7-10,12-13H,2-6,11H2,1H3,(H,25,28)(H,26,27)", "smiles": "CCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)c(Cl)c2"}, {"compound_id": 3195908, "pref_name": "4-HYDROXY-3,5-BIS(ISOPROPYL)BENZALDEHYDE", "inchikey": "WVGDLTQPAQUBMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-8(2)11-5-10(7-14)6-12(9(3)4)13(11)15/h5-9,15H,1-4H3", "smiles": "CC(C)c1cc(C=O)cc(C(C)C)c1O"}, {"compound_id": 3207540, "pref_name": "2-BENZYL-1-(2-HYDROXYETHYL)-3-[(2-METHYL-1H-INDOL-3-YL)AZO]-1H-PYRAZOLIUM CHLORIDE", "inchikey": "AUDCGGDWHQSDMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N5O/c1-16-21(18-9-5-6-10-19(18)22-16)24-23-20-11-12-25(13-14-27)26(20)15-17-7-3-2-4-8-17/h2-12,21,27H,13-15H2,1H3/q+1", "smiles": "[Cl-].CC1=Nc2ccccc2C1=N/Nc3cc[n+](CCO)n3Cc4ccccc4"}, {"compound_id": 3236786, "pref_name": "2-SEC-BUTYLANILINE", "inchikey": "XAGPXEVNCJHXCL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15N/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8H,3,11H2,1-2H3", "smiles": "NC=1C=CC=CC1C(C)CC"}, {"compound_id": 3440860, "pref_name": "N-[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YL-PROPYL]ACETAMIDE", "inchikey": "MSMFATFCLWGZMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14Cl2N4O/c1-9(20)17-5-10(6-19-8-16-7-18-19)12-3-2-11(14)4-13(12)15/h2-4,7-8,10H,5-6H2,1H3,(H,17,20)", "smiles": "CC(=O)NCC(Cn1cncn1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3210105, "pref_name": "2-HYDROXY-3-METHOXYBENZALDEHYDE", "inchikey": "JJVNINGBHGBWJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3", "smiles": "COc1c(O)c(C=O)ccc1"}, {"compound_id": 2124693, "pref_name": "MIVACURIUM CHLORIDE", "inchikey": "WMSYWJSZGVOIJW-ONUALHDOSA-L", "inchi": "InChI=1S/C58H80N2O14.2ClH/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10;;/h13-14,31-38,45-46H,15-30H2,1-12H3;2*1H/q+2;;/p-2/b14-13+;;/t45-,46-,59?,60?;;/m1../s1", "smiles": "COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-]"}, {"compound_id": 3435430, "pref_name": "N-(4-CHLORO-2-METHYL-6-(2-(3-(TRIFLUOROMETHYL)BENZYL)HYDRAZINECARBONYL)PHENYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "QCLMOAAECIICGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClF3N3O2/c1-13-8-16(23)10-17(19(13)28-18(30)11-21(2,3)4)20(31)29-27-12-14-6-5-7-15(9-14)22(24,25)26/h5-10,27H,11-12H2,1-4H3,(H,28,30)(H,29,31)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2cccc(c2)C(F)(F)F)c1NC(=O)CC(C)(C)C"}, {"compound_id": 3214967, "pref_name": "2-(2-(2-BUTOXYETHOXY)ETHOXY)ETHYLAMINE", "inchikey": "LXLXYIZJFSMUMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23NO3/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h2-11H2,1H3", "smiles": "CCCCOCCOCCOCCN"}, {"compound_id": 3210842, "pref_name": "5-[[4-CHLORO-6-(4-NONYLPHENOXY)-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "BUMVIGLKISJXLT-UHFFFAOYSA-N", "inchi": "InChI=1/C34H35ClN6O8S2/c1-2-3-4-5-6-7-9-12-22-15-17-25(18-16-22)49-34-38-32(35)37-33(39-34)36-27-21-26(50(43,44)45)19-23-20-28(51(46,47)48)30(31(42)29(23)27)41-40-24-13-10-8-11-14-24/h8,10-11,13-21,42H,2-7,9,12H2,1H3,(H,43,44,45)(H,46,47,48)(H,36,37,38,39)", "smiles": "O=S(=O)(O)C1=CC=2C=C(C(N=NC=3C=CC=CC3)=C(O)C2C(=C1)NC=4N=C(Cl)N=C(N4)OC5=CC=C(C=C5)CCCCCCCCC)S(=O)(=O)O"}, {"compound_id": 3244546, "pref_name": "1-PENTANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,5-UNDECAFLUORO-N-(2-HYDROXYETHYL)-N-METHYL-", "inchikey": "BRBCKWCOTRPYGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8F11NO3S/c1-20(2-3-21)24(22,23)8(18,19)6(13,14)4(9,10)5(11,12)7(15,16)17/h21H,2-3H2,1H3", "smiles": "CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3436549, "pref_name": "2-(4-CHLOROPHENYL)-4-(4-METHYLSULFONYLPHENYL)-5-PHENYL-1H-IMIDAZOLE", "inchikey": "YFKXWONBIRMKRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN2O2S/c1-28(26,27)19-13-9-16(10-14-19)21-20(15-5-3-2-4-6-15)24-22(25-21)17-7-11-18(23)12-8-17/h2-14H,1H3,(H,24,25)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc([nH]c2c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3432161, "pref_name": "6-HYDROXY-2,2-PENTAMETHYLENE-2,3-DIHYDROBENZOPYRAN-4-ONE ", "inchikey": "MWAGQRLEBNHEKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O3/c15-10-4-5-13-11(8-10)12(16)9-14(17-13)6-2-1-3-7-14/h4-5,8,15H,1-3,6-7,9H2", "smiles": "Oc1ccc2OC3(CCCCC3)CC(=O)c2c1"}, {"compound_id": 2128737, "pref_name": "ZOSUQUIDAR", "inchikey": "IHOVFYSQUDPMCN-DBEBIPAYSA-N", "inchi": "InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1", "smiles": "O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1"}, {"compound_id": 3259641, "pref_name": "BUTA-1,3-DIENYL METHYL ETHER", "inchikey": "KOCUMXQOUWPSLK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O/c1-3-4-5-6-2/h3-5H,1H2,2H3", "smiles": "O(C=CC=C)C"}, {"compound_id": 3222127, "pref_name": "4-[2-(4-HYDROXYCYCLOHEXYL)-2-PROPANYL]CYCLOHEXANONE", "inchikey": "VXOIZCXQZJOEMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h11-13,16H,3-10H2,1-2H3", "smiles": "CC(C)(C1CCC(O)CC1)C1CCC(=O)CC1"}, {"compound_id": 3257108, "pref_name": "HEXYL 5-OXO-L-PROLINATE", "inchikey": "IHPADOUYLWBQEN-VIFPVBQESA-N", "inchi": "InChI=1/C11H19NO3/c1-2-3-4-5-8-15-11(14)9-6-7-10(13)12-9/h9H,2-8H2,1H3,(H,12,13)", "smiles": "O=C1NC(C(=O)OCCCCCC)CC1"}, {"compound_id": 3212450, "pref_name": "CALCIUM 4-[(3-CHLORO-2-METHYL-5-SULPHONATOPHENYL)AZO]-3-HYDROXY-2-NAPHTHOATE", "inchikey": "JATZAHVTOPMNOD-UHFFFAOYSA-L", "inchi": "InChI=1/C18H13ClN2O6S.Ca/c1-9-14(19)7-11(28(25,26)27)8-15(9)20-21-16-12-5-3-2-4-10(12)6-13(17(16)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2", "smiles": "[Ca+2].Cc3c(N=Nc1c2ccccc2cc(C([O-])=O)c1O)cc(cc3Cl)S([O-])(=O)=O"}, {"compound_id": 3209559, "pref_name": "P-[[4-(DIMETHYLAMINO)PHENYL]AZO]BENZENESULPHONYL CHLORIDE", "inchikey": "VTVWTPGLLAELLI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14ClN3O2S/c1-18(2)13-7-3-11(4-8-13)16-17-12-5-9-14(10-6-12)21(15,19)20/h3-10H,1-2H3", "smiles": "O=S(=O)(Cl)C1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1"}, {"compound_id": 3443300, "pref_name": "(E)-1-(3-HYDROXY-5-(4-HYDROXYSTYRYL)PHENYL)-3-(3,4,5-TRIHYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "NGWCNVDUMJPZSJ-KYSLCSEMSA-N", "inchi": "InChI=1S/C23H18O6/c24-18-6-3-14(4-7-18)1-2-15-9-17(13-19(25)10-15)20(26)8-5-16-11-21(27)23(29)22(28)12-16/h1-13,24-25,27-29H/b2-1+,8-5+", "smiles": "Oc1ccc(\\C=C\\c2cc(O)cc(c2)C(=O)\\C=C\\c3cc(O)c(O)c(O)c3)cc1"}, {"compound_id": 3435634, "pref_name": "[(2-BENZYLCARBAMOYL-2-CYANO-1-METHYLSULFANYL-VINYLAMINO)-(2-FLUORO-PHENYL)-METHYL]-PHOSPHONIC ACID BIS-(2-ETHOXY-ETHYL)ESTER", "inchikey": "VHTDYHKCHFXOHA-SLEBQGDGSA-N", "inchi": "InChI=1S/C27H35FN3O6PS/c1-4-34-15-17-36-38(33,37-18-16-35-5-2)26(22-13-9-10-14-24(22)28)31-27(39-3)23(19-29)25(32)30-20-21-11-7-6-8-12-21/h6-14,26,31H,4-5,15-18,20H2,1-3H3,(H,30,32)/b27-23+", "smiles": "CCOCCOP(=O)(OCCOCC)C(N\\C(=C(\\C#N)/C(=O)NCc1ccccc1)\\SC)c2ccccc2F"}, {"compound_id": 3456795, "pref_name": "5-(3,4-DIFLUORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "YOZVNZRNVNQYST-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10F2NO2PS/c1-13-15(16)12-5-9(14-15)6-2-3-7(10)8(11)4-6/h2-4,9H,5H2,1H3,(H,12,16)", "smiles": "COP1(=S)NCC(O1)c2ccc(F)c(F)c2"}, {"compound_id": 3432237, "pref_name": "2,4-HEXADIENAL", "inchikey": "BATOPAZDIZEVQF-MQQKCMAXSA-N", "inchi": "InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+", "smiles": "C\\C=C\\C=C\\C=O"}, {"compound_id": 3427391, "pref_name": "7-PROPYL-8-METHYL-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE ", "inchikey": "MCPJZHMZVKLMDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3S/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h4-6,10H,3,7-9H2,1-2H3,(H,15,18)", "smiles": "CCCN1Cc2cccc3NC(=S)N(CC1C)c23"}, {"compound_id": 3233627, "pref_name": "2-PROPENOIC ACID, 2-CYANO-, 2-METHYLPROPYL ESTER", "inchikey": "QRWOVIRDHQJFDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c1-6(2)5-11-8(10)7(3)4-9/h6H,3,5H2,1-2H3", "smiles": "CC(C)COC(=O)C(=C)C#N"}, {"compound_id": 3202760, "pref_name": "2-HYDROXYPROPANE-1,3-DIYL BIS(2-PROPYLVALERATE)", "inchikey": "YNBUCIVBTUJAIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O5/c1-5-9-15(10-6-2)18(21)23-13-17(20)14-24-19(22)16(11-7-3)12-8-4/h15-17,20H,5-14H2,1-4H3", "smiles": "CCCC(CCC)C(=O)OCC(O)COC(=O)C(CCC)CCC"}, {"compound_id": 3460900, "pref_name": "4-METHYL-(4'-HYDROXY)CINNAMANILIDE", "inchikey": "JKPCWPAVEKIDRM-IZZDOVSWSA-N", "inchi": "InChI=1S/C16H15NO2/c1-12-2-7-14(8-3-12)17-16(19)11-6-13-4-9-15(18)10-5-13/h2-11,18H,1H3,(H,17,19)/b11-6+", "smiles": "Cc1ccc(NC(=O)\\C=C\\c2ccc(O)cc2)cc1"}, {"compound_id": 3220968, "pref_name": "3H-PYRAZOL-3-ONE, 5-AMINO-2-(2-CHLORO-4,6-DIMETHYLPHENYL)-2,4-DIHYDRO-", "inchikey": "CIBYYNKTGAUUAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClN3O/c1-6-3-7(2)11(8(12)4-6)15-10(16)5-9(13)14-15/h3-4H,5H2,1-2H3,(H2,13,14)", "smiles": "Cc1cc(C)c(N2N=C(N)CC2=O)c(Cl)c1"}, {"compound_id": 3227681, "pref_name": "N-[2-[2-(2-BROMO-4,6-DINITROPHENYL)DIAZENYL]-5-(DI-2-PROPEN-1-YLAMINO)-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "WXDXQSMFRITTEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21BrN6O6/c1-5-7-26(8-6-2)18-11-16(23-13(3)29)17(12-20(18)34-4)24-25-21-15(22)9-14(27(30)31)10-19(21)28(32)33/h5-6,9-12H,1-2,7-8H2,3-4H3,(H,23,29)/b25-24+", "smiles": "COc1c(cc(NC(=O)C)c(c1)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])N(CC=C)CC=C"}, {"compound_id": 3201243, "pref_name": "1-(3-CHLOROPHENYL)IMIDAZOLIDIN-2-ONE", "inchikey": "XQRTVHGPSVYJAS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9ClN2O/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-3,6H,4-5H2,(H,11,13)", "smiles": "O=C1NCCN1C=2C=CC=C(Cl)C2"}, {"compound_id": 3197954, "pref_name": "4,5-DIMETHYL-1H-IMIDAZOLE", "inchikey": "YSWBFLWKAIRHEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2/c1-4-5(2)7-3-6-4/h3H,1-2H3,(H,6,7)", "smiles": "Cc1c(C)nc[nH]1"}, {"compound_id": 3204199, "pref_name": "2,2',4,4',6-PENTABROMOBIPHENYL", "inchikey": "CNHYHTHMZVENHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-6-1-2-8(9(15)3-6)12-10(16)4-7(14)5-11(12)17/h1-5H", "smiles": "BrC1=CC=C(C(Br)=C1)C1=C(Br)C=C(Br)C=C1Br;Brc1ccc(c(Br)c1)c2c(Br)cc(Br)cc2Br"}, {"compound_id": 3447073, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-O-TOLYLPROP-2-EN-1-ONE", "inchikey": "JSZVZZSMHPMENU-ZHACJKMWSA-N", "inchi": "InChI=1S/C17H14N2O/c1-12-6-2-3-7-13(12)10-11-16(20)17-18-14-8-4-5-9-15(14)19-17/h2-11H,1H3,(H,18,19)/b11-10+", "smiles": "Cc1ccccc1\\C=C\\C(=O)c2nc3ccccc3[nH]2"}, {"compound_id": 3239436, "pref_name": "3,4,7,8,11,12-HEXABROMOCYCLODODECA-1,5,9-TRIENE", "inchikey": "HVIIZEINTLSKNX-OGRRCNLLSA-N", "inchi": "InChI=1/C12H12Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h1-12H", "smiles": "BrC1C=CC(Br)C(Br)C=CC(Br)C(Br)C=CC1Br"}, {"compound_id": 3212488, "pref_name": "N-NITROSOFENFLURAMINE", "inchikey": "JVGWNJLSTCQSCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3", "smiles": "CCN(C(C)Cc1cccc(c1)C(F)(F)F)N=O"}, {"compound_id": 3249834, "pref_name": "2ALPHA-HYDROXYTESTOSTERONE", "inchikey": "ZOIPFFUVGMVQGE-DTQPDNRZSA-N", "inchi": "InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](C[C@]34C)O)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3195850, "pref_name": "TETRAPHENYLPHOSPHONIUM", "inchikey": "USFPINLPPFWTJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1", "smiles": "c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 2123702, "pref_name": "DIGITOXIN", "inchikey": "WDJUZGPOPHTGOT-XUDUSOBPSA-N", "inchi": "InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1", "smiles": "C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O"}, {"compound_id": 3193309, "pref_name": "5-METHYL-2-OCTANONE", "inchikey": "UPVLGOPSYZTLGB-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H18O/c1-4-5-8(2)6-7-9(3)10/h8H,4-7H2,1-3H3/t8-/m0/s1", "smiles": "CCCC(C)CCC(=O)C"}, {"compound_id": 3198487, "pref_name": "2,3,7,8-TETRACHLORODIBENZOFURAN (2,3,7,8-T4CDF)", "inchikey": "KSMVNVHUTQZITP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H", "smiles": "Clc1cc2oc3cc(Cl)c(Cl)cc3c2cc1Cl"}, {"compound_id": 3241334, "pref_name": "(2E,4E)-HEPTA-2,4-DIENAL", "inchikey": "SATICYYAWWYRAM-VNKDHWASSA-N", "inchi": "InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+", "smiles": "CC/C=C/C=C/C=O"}, {"compound_id": 3450421, "pref_name": "7-CHLORO-2-((2,4-DICHLOROPHENOXY)METHYL)-3-METHYL-3H-QUINAZOLIN-4-ONE", "inchikey": "SXIVQNXZQAQGME-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl3N2O2/c1-21-14(8-23-13-6-5-9(17)7-12(13)19)20-15-10(16(21)22)3-2-4-11(15)18/h2-7H,8H2,1H3", "smiles": "CN1C(=Nc2c(Cl)cccc2C1=O)COc3ccc(Cl)cc3Cl"}, {"compound_id": 3245359, "pref_name": "DIMETHYL 4-AMINOPHTHALATE", "inchikey": "NTBHQNDXAJXRPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO4/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5H,11H2,1-2H3", "smiles": "COC(=O)c1ccc(N)cc1C(=O)OC"}, {"compound_id": 3225596, "pref_name": "3-[(2,4-DIHYDROXYPHENYL)AZO]NAPHTHALENE-1,5-DISULPHONIC ACID", "inchikey": "UFXDZIMDGJTGAG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12N2O8S2/c19-10-4-5-13(14(20)8-10)18-17-9-6-12-11(16(7-9)28(24,25)26)2-1-3-15(12)27(21,22)23/h1-8,19-20H,(H,21,22,23)(H,24,25,26)", "smiles": "O=S(=O)(O)C1=CC=CC=2C1=CC(N=NC3=CC=C(O)C=C3O)=CC2S(=O)(=O)O"}, {"compound_id": 3430283, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[4,3-C]PYRIDIN-4-YL)PHENYL)-3-(3,5-DIMETHYLPHENYL)UREA", "inchikey": "BPYQHIKNAWZNRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N6O/c1-12-9-13(2)11-16(10-12)25-21(28)24-15-5-3-14(4-6-15)19-18-17(7-8-23-19)26-27-20(18)22/h3-11H,1-2H3,(H3,22,26,27)(H2,24,25,28)", "smiles": "Cc1cc(C)cc(NC(=O)Nc2ccc(cc2)c3nccc4[nH]nc(N)c34)c1"}, {"compound_id": 2124699, "pref_name": "MONOBENZONE", "inchikey": "VYQNWZOUAUKGHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2", "smiles": "Oc1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3456369, "pref_name": "(E)-1-(5-BUTYLPYRAZIN-2-YL)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "TWUVVIIJHPCWPI-SOFGYWHQSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-3-4-5-14-11-20-15(12-19-14)16(21)8-6-13-7-9-17(22)18(10-13)23-2/h6-12,22H,3-5H2,1-2H3/b8-6+", "smiles": "CCCCc1cnc(cn1)C(=O)\\C=C\\c2ccc(O)c(OC)c2"}, {"compound_id": 3447483, "pref_name": "N-(3-(3-(TRIFLUOROMETHYL)PHENOXY)-1-METHYL-1H-PYRAZOL-4-YL)BENZAMIDE", "inchikey": "OVEUJXHGXKBBJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3O2/c1-24-11-15(22-16(25)12-6-3-2-4-7-12)17(23-24)26-14-9-5-8-13(10-14)18(19,20)21/h2-11H,1H3,(H,22,25)", "smiles": "Cn1cc(NC(=O)c2ccccc2)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3215084, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(6-METHOXY-4-OXO-3-PHENYLCHROMEN-7-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "OCPRWOGVEWQIOO-QAKXDBDYSA-N", "inchi": "InChI=1S/C22H20O10/c1-29-14-7-11-13(30-9-12(16(11)23)10-5-3-2-4-6-10)8-15(14)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22?/m0/s1", "smiles": "COc1cc2c(cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)occ(c1ccccc1)c2=O"}, {"compound_id": 3224883, "pref_name": "2-PROPENOIC ACID, 3-(4-NITROPHENYL)-, ETHYL ESTER", "inchikey": "PFBQVGXIMLXCQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3/b8-5+", "smiles": "CCOC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3209932, "pref_name": "BUTYL 2-ETHYLBUTYRATE", "inchikey": "YARHPYLJZOUSGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-4-7-8-12-10(11)9(5-2)6-3/h9H,4-8H2,1-3H3", "smiles": "CCCCOC(=O)C(CC)CC"}, {"compound_id": 3252465, "pref_name": "BENZO(B)NAPHTHO(2,3-D)FURAN", "inchikey": "FTMRMQALUDDFQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10O/c1-2-6-12-10-16-14(9-11(12)5-1)13-7-3-4-8-15(13)17-16/h1-10H", "smiles": "o1c2c(cccc2)c2c1cc1ccccc1c2"}, {"compound_id": 3221598, "pref_name": "15-HETE", "inchikey": "JSFATNQSLKRBCI-USWFWKISSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+", "smiles": "CCCCCC(/C=C/C=CC/C=CC/C=CCCCC(=O)O)O"}, {"compound_id": 3230926, "pref_name": "M-TOLYLHYDRAZINE", "inchikey": "GPTOGZLZMLJZCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-6-3-2-4-7(5-6)9-8/h2-5,9H,8H2,1H3", "smiles": "Cc1cc(NN)ccc1"}, {"compound_id": 2321705, "pref_name": "CARBENICILLIN PHENYL", "inchikey": "NZDASSHFKWDBBU-KVMCETHSSA-N", "inchi": "InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O"}, {"compound_id": 2123757, "pref_name": "DOXYCYCLINE", "inchikey": "XQTWDDCIUJNLTR-CVHRZJFOSA-N", "inchi": "InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1", "smiles": "C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O"}, {"compound_id": 3242892, "pref_name": "BIS(4-BROMOPHENYL) SULPHIDE", "inchikey": "CLPVCAXOQZIJGW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8Br2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H", "smiles": "BrC1=CC=C(SC2=CC=C(Br)C=C2)C=C1"}, {"compound_id": 3434771, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL 2-PHENYLACETATE", "inchikey": "IGNHEUSECLLHOA-RBBKRZOGSA-N", "inchi": "InChI=1S/C22H22O5/c1-22-10-5-8-16(14-26-18(23)12-15-6-3-2-4-7-15)19(22)21(24)27-20(22)17-9-11-25-13-17/h2-4,6-7,9,11,13,20H,5,8,10,12,14H2,1H3/t20-,22+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)COC(=O)Cc4ccccc4"}, {"compound_id": 2127945, "pref_name": "PSILOCYBINE", "inchikey": "QVDSEJDULKLHCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)", "smiles": "CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12"}, {"compound_id": 3441435, "pref_name": "2,5-BIS-[1-(6-CHLORO-3-PYRIDINYLMETHYL)-2-NITROIMINOIMIDAZOLIDIN-3-YLMETHYL]THIOPHENE", "inchikey": "CWUFWAMBOVQRTB-HCTXVGCHSA-N", "inchi": "InChI=1S/C24H24Cl2N10O4S/c25-21-5-1-17(11-27-21)13-31-7-9-33(23(31)29-35(37)38)15-19-3-4-20(41-19)16-34-10-8-32(24(34)30-36(39)40)14-18-2-6-22(26)28-12-18/h1-6,11-12H,7-10,13-16H2/b29-23+,30-24+", "smiles": "[O-][N+](=O)\\N=C\\1/N(Cc2ccc(Cl)nc2)CCN1Cc3ccc(CN4CCN(Cc5ccc(Cl)nc5)/C/4=N\\[N+](=O)[O-])s3"}, {"compound_id": 3206807, "pref_name": "6-CHLOROPIPERONYL CHLORIDE", "inchikey": "APJKOQPCHGXQBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O2/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-2H,3-4H2", "smiles": "ClCc1cc2c(OCO2)cc1Cl"}, {"compound_id": 2128684, "pref_name": "VOGLIBOSE", "inchikey": "FZNCGRZWXLXZSZ-CIQUZCHMSA-N", "inchi": "InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1", "smiles": "OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3243495, "pref_name": "CLADRIBINE", "inchikey": "PTOAARAWEBMLNO-KVQBGUIXSA-N", "inchi": "InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1", "smiles": "Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1"}, {"compound_id": 3250864, "pref_name": "BENZENE, 2-BROMO-1,3,5-TRIETHYL-", "inchikey": "GYPGUOPEQLYKQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17Br/c1-4-9-7-10(5-2)12(13)11(6-3)8-9/h7-8H,4-6H2,1-3H3", "smiles": "CCc1cc(CC)c(Br)c(CC)c1"}, {"compound_id": 3460636, "pref_name": "4-CARBAMOYL-1-(2-HYDROXYBENZYL)PIPERIDINIUM CHLORIDE", "inchikey": "GNDSGXXXTBTKNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O2.ClH/c14-13(17)10-5-7-15(8-6-10)9-11-3-1-2-4-12(11)16;/h1-4,10,16H,5-9H2,(H2,14,17);1H", "smiles": "Cl.NC(=O)C1CCN(Cc2ccccc2O)CC1"}, {"compound_id": 3435309, "pref_name": "3,5-DINITRO-BENZOIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "YZMZGIBVYWYVPB-CSKMKTBNSA-N", "inchi": "InChI=1S/C28H22N2O12/c1-37-22-7-14(24-19-10-21-20(40-12-41-21)6-13(19)3-16-11-39-28(32)25(16)24)8-23(38-2)26(22)42-27(31)15-4-17(29(33)34)9-18(5-15)30(35)36/h4-10,16,24-25H,3,11-12H2,1-2H3/t16-,24+,25-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3254284, "pref_name": "1-AMINO-2-NAPHTHOL", "inchikey": "FHMMQQXRSYSWCM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO/c11-10-8-4-2-1-3-7(8)5-6-9(10)12/h1-6,12H,11H2", "smiles": "Nc1c(O)ccc2ccccc12"}, {"compound_id": 3217101, "pref_name": "5-ETHYLIDENE-2-NORBORNENE", "inchikey": "OJOWICOBYCXEKR-KRXBUXKQSA-N", "inchi": "InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7,9H,5-6H2,1H3/b8-2+", "smiles": "CC=C1/CC2CC1C=C2"}, {"compound_id": 3430516, "pref_name": "(5R)-5-VINYL-1,3-OXAZOLIDINE-2-THIONE ", "inchikey": "UZQVYLOFLQICCT-SCSAIBSYSA-N", "inchi": "InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1", "smiles": "C=C[C@@H]1CNC(=S)O1"}, {"compound_id": 3458373, "pref_name": "4-[6-METHYL-3-PHENYL-4-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "WFSYDWYHMUSPGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F3N4O2S/c1-12-11-16(20(21,22)23)17-18(13-5-3-2-4-6-13)26-27(19(17)25-12)14-7-9-15(10-8-14)30(24,28)29/h2-11H,1H3,(H2,24,28,29)", "smiles": "Cc1cc(c2c(nn(c3ccc(cc3)S(=O)(=O)N)c2n1)c4ccccc4)C(F)(F)F"}, {"compound_id": 3429702, "pref_name": "3-(4-CHLOROPHENYL)-1-(2-HYDROXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "ZKBILMWSVPPRAT-JXMROGBWSA-N", "inchi": "InChI=1S/C15H11ClO2/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,17H/b10-7+", "smiles": "Oc1ccccc1C(=O)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 3456087, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-(4-PHENOXYPHENOXY)PHENYL)ACETAMIDE", "inchikey": "ULUBDDVHAIRNTA-DARPEHSRSA-N", "inchi": "InChI=1S/C22H20N2O4/c1-23-22(25)21(24-26-2)19-10-6-7-11-20(19)28-18-14-12-17(13-15-18)27-16-8-4-3-5-9-16/h3-15H,1-2H3,(H,23,25)/b24-21+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccc(Oc3ccccc3)cc2"}, {"compound_id": 3448863, "pref_name": "TREHAZOLIN", "inchikey": "NRKVPNOUINUNKY-UXTOMXPUSA-N", "inchi": "InChI=1S/C13H22N2O10/c16-1-3-4(18)5(19)6(20)11(24-3)15-12-14-9-8(25-12)7(21)10(22)13(9,23)2-17/h3-11,16-23H,1-2H2,(H,14,15)/t3-,4-,5+,6-,7-,8-,9-,10+,11+,13+/m1/s1", "smiles": "OC[C@H]1O[C@H](NC2=N[C@@H]3[C@H](O2)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3438889, "pref_name": "2-(2-(4-CHLOROPHENYL)-2,3-DIHYDROBENZO[B][1,4]THIAZEPIN-4-YL)PHENOL", "inchikey": "BBINGBZMFOMNKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClNOS/c22-15-11-9-14(10-12-15)21-13-18(16-5-1-3-7-19(16)24)23-17-6-2-4-8-20(17)25-21/h1-12,21,24H,13H2", "smiles": "Oc1ccccc1C2=Nc3ccccc3SC(C2)c4ccc(Cl)cc4"}, {"compound_id": 3230207, "pref_name": "CHLORO-2-THIENYLMERCURY", "inchikey": "ZHYQQIZNGJOGSG-UHFFFAOYSA-M", "inchi": "InChI=1/C4H3S.ClH.Hg/c1-2-4-5-3-1;;/h1-3H;1H;/q;;+1/p-1/rC4H3ClHgS/c5-6-4-2-1-3-7-4/h1-3H", "smiles": "Cl[Hg]c1cccs1"}, {"compound_id": 3458248, "pref_name": "1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-METHOXY-PHENYL ESTER", "inchikey": "IHCBOGBUQCZYIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N3O3/c1-27-18-7-9-19(10-8-18)28-22(26)20-15-25(17-5-3-2-4-6-17)24-21(20)16-11-13-23-14-12-16/h2-15H,1H3", "smiles": "COc1ccc(OC(=O)c2cn(nc2c3ccncc3)c4ccccc4)cc1"}, {"compound_id": 3436232, "pref_name": "1-(3-HYDROXY-PHENOXYMETHYL)-BENZO[F]COUMARIN", "inchikey": "MJKUMYIRRHEIGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O4/c21-15-5-3-6-16(11-15)23-12-14-10-19(22)24-18-9-8-13-4-1-2-7-17(13)20(14)18/h1-11,21H,12H2", "smiles": "Oc1cccc(OCC2=CC(=O)Oc3ccc4ccccc4c23)c1"}, {"compound_id": 3209889, "pref_name": "2,2-DIFLUOROPROPANE", "inchikey": "YZXSQDNPKVBDOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6F2/c1-3(2,4)5/h1-2H3", "smiles": "CC(C)(F)F"}, {"compound_id": 3242722, "pref_name": "4-HEXEN-3-ONE", "inchikey": "FEWIGMWODIRUJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3-", "smiles": "CCC(=O)/C=CC"}, {"compound_id": 3198688, "pref_name": "6-METHOXY-N-METHYL-3-NITROPYRIDIN-2-AMINE", "inchikey": "RSFNGZVULJTWHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O3/c1-8-7-5(10(11)12)3-4-6(9-7)13-2/h3-4H,1-2H3,(H,8,9)", "smiles": "CNc1nc(OC)ccc1[N+](=O)[O-]"}, {"compound_id": 3447505, "pref_name": "10Z,14E,16E-OCTADECA-10,14,16-TRIENE-12-YNOIC ACID", "inchikey": "KDVOULUCGQGVQH-IUDSIRJBSA-N", "inchi": "InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8-9H,10-17H2,1H3,(H,19,20)/b3-2+,5-4+,9-8-", "smiles": "C\\C=C\\C=C\\C#C\\C=C/CCCCCCCCC(=O)O"}, {"compound_id": 2322052, "pref_name": "AMIBEGRON", "inchikey": "RDJQCOBTKKAQAH-FPOVZHCZSA-N", "inchi": "InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1", "smiles": "CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2"}, {"compound_id": 2125989, "pref_name": "BIMOSIAMOSE", "inchikey": "RYWCQJDEHXJHRI-XJMXIVSISA-N", "inchi": "InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1", "smiles": "O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1"}, {"compound_id": 3262011, "pref_name": "PROPYL ISOME", "inchikey": "UEKQGZQLUMSLNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O6/c1-4-6-23-19(21)17-12(3)8-13-9-15-16(26-11-25-15)10-14(13)18(17)20(22)24-7-5-2/h9-10,12,17-18H,4-8,11H2,1-3H3", "smiles": "CCCOC(=O)C1C(C)Cc2cc3OCOc3cc2C1C(=O)OCCC"}, {"compound_id": 3261642, "pref_name": "METRAFENONE", "inchikey": "AMSPWOYQQAWRRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3", "smiles": "Brc2ccc(OC)c(C(=O)c1c(cc(OC)c(OC)c1OC)C)c2C"}, {"compound_id": 3456336, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "UBLPAOGIIRWCOL-LSDHQDQOSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-14-8-9-15(2)19(12-14)24-13-16-6-4-5-7-17(16)20(22-23-3)18-10-11-25-21-18/h4-12H,13H2,1-3H3/b22-20+", "smiles": "CO\\N=C(\\c1ccon1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3450404, "pref_name": "3-AMINO-5-CHLORO-2-((4-CHLOROPHENOXY)METHYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "FMCWKULFBYWAFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2N3O2/c16-9-4-6-10(7-5-9)22-8-13-19-12-3-1-2-11(17)14(12)15(21)20(13)18/h1-7H,8,18H2", "smiles": "NN1C(=Nc2cccc(Cl)c2C1=O)COc3ccc(Cl)cc3"}, {"compound_id": 3228056, "pref_name": "4,4'-DICARBOXYDIPHENYLSULPHIDE", "inchikey": "FJXIPWRKSXGKSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)", "smiles": "C1=CC(=CC=C1C(=O)O)SC2=CC=C(C=C2)C(=O)O"}, {"compound_id": 2324060, "pref_name": "ISOPENTYL 2-CYANOACRYLATE", "inchikey": "GASDVTHQNCFANM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-7(2)4-5-12-9(11)8(3)6-10/h7H,3-5H2,1-2H3", "smiles": "C=C(C#N)C(=O)OCCC(C)C"}, {"compound_id": 3223941, "pref_name": "2,5-DIETHYLTETRAHYDROFURAN", "inchikey": "YKWLEIXVUHRKEF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-3-7-5-6-8(4-2)9-7/h7-8H,3-6H2,1-2H3", "smiles": "O1C(CC)CCC1CC"}, {"compound_id": 3428434, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-2,5-DIOXO-3-(4-TRIFLUOROMETHYL-BENZYL)-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "PFPDAYPYRISXEH-IMRQLAEWSA-N", "inchi": "InChI=1S/C32H35F3N4O4/c1-4-6-8-28-36-19-26(38(28)20-22-9-13-24(14-10-22)30(41)43-3)18-27-29(40)37(17-7-5-2)31(42)39(27)21-23-11-15-25(16-12-23)32(33,34)35/h9-16,18-19H,4-8,17,20-21H2,1-3H3/b27-18-", "smiles": "CCCCN1C(=O)N(Cc2ccc(cc2)C(F)(F)F)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3257438, "pref_name": "BIS[3-(FORMYLAMINO)PROPYL](4-METHOXY-3-NITROBENZYL)METHYLAMMONIUM CHLORIDE", "inchikey": "HIFAZIVOMHDTBX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26N4O5.ClH/c1-21(9-3-7-18-13-22,10-4-8-19-14-23)12-15-5-6-17(26-2)16(11-15)20(24)25;/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3,(H-,18,19,22,23);1H", "smiles": "[Cl-].O=CNCCC[N+](C)(CC1=CC=C(OC)C(=C1)[N+](=O)[O-])CCCNC=O"}, {"compound_id": 3242427, "pref_name": "N-METHYLNITROACETAMIDE", "inchikey": "RXGDLJRIJKYANC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2O3/c1-4-3(6)2-5(7)8/h2H2,1H3,(H,4,6)", "smiles": "CNC(=O)C[N+]([O-])=O"}, {"compound_id": 3460979, "pref_name": "3-[3-(4-BROMOPHENYL)-1,2,4-OXADIAZOL-5-YL]-PROPIONIC ACID ", "inchikey": "LBFLFJKKZLTGOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9BrN2O3/c12-8-3-1-7(2-4-8)11-13-9(17-14-11)5-6-10(15)16/h1-4H,5-6H2,(H,15,16)", "smiles": "OC(=O)CCc1onc(n1)c2ccc(Br)cc2"}, {"compound_id": 3254844, "pref_name": "FLUCARBAZONE-SODIUM", "inchikey": "UOUXAYAIONPXDH-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H11F3N4O6S/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15/h3-6H,1-2H3,(H,17,20)", "smiles": "[Na+].COc1nn(C(=O)NS(=O)(=O)c2c(OC(F)(F)F)cccc2)c(=O)n1C"}, {"compound_id": 3260497, "pref_name": "BENZAMIDE, 2,2'-DITHIOBIS-", "inchikey": "OEEHSSKRJOGQMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O2S2/c15-13(17)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(16)18/h1-8H,(H2,15,17)(H2,16,18)", "smiles": "NC(=O)c1ccccc1SSc1c(cccc1)C(=O)N"}, {"compound_id": 3442786, "pref_name": "4,5,6-TRIBROMO-7-O-[2-HYDROXY-3-(4-METHYLPIPERAZIN)PROPYL]-2,3-DIHYDRO-2,2-DIMETHYLBENZOFURAN", "inchikey": "FMQFEUFCLYYCQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23Br3N2O3/c1-17(2)8-10-12(18)13(19)14(20)16(15(10)25-17)24-9-11(23)22-6-4-21(3)5-7-22/h11,23H,4-9H2,1-3H3", "smiles": "CN1CCN(CC1)C(O)COc2c(Br)c(Br)c(Br)c3CC(C)(C)Oc23"}, {"compound_id": 3203718, "pref_name": "ISOCAFFEINE", "inchikey": "LPHGQDQBBGAPDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3", "smiles": "Cn1cnc2c1n(C)c(=O)n(C)c2=O"}, {"compound_id": 3445275, "pref_name": "6-CHLORO-7-[[O-(CHLOROMETHYL)PHENYL]METHYL]PURINE", "inchikey": "PSRRAHZAHLKVIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2N4/c14-5-9-3-1-2-4-10(9)6-19-8-18-13-11(19)12(15)16-7-17-13/h1-4,7-8H,5-6H2", "smiles": "ClCc1ccccc1Cn2cnc3ncnc(Cl)c23"}, {"compound_id": 3217595, "pref_name": "(1-CHLOROETHYL)BENZENE", "inchikey": "GTLWADFFABIGAE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3", "smiles": "ClC(C=1C=CC=CC1)C"}, {"compound_id": 3239504, "pref_name": "DIISOPROPYLNITROSAMINE", "inchikey": "AUIKJTGFPFLMFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O/c1-5(2)8(7-9)6(3)4/h5-6H,1-4H3", "smiles": "CC(C)N(N=O)C(C)C"}, {"compound_id": 3212945, "pref_name": "DIMETHYL 3-METHYLPENT-2-ENEDIOATE", "inchikey": "GBQBEQOEGMZCOH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O4/c1-6(4-7(9)11-2)5-8(10)12-3/h4H,5H2,1-3H3", "smiles": "O=C(OC)C=C(C)CC(=O)OC"}, {"compound_id": 3252872, "pref_name": "1H-IMIDAZOLE-1-ETHANOL, 2-DODECYL-4,5-DIHYDRO-", "inchikey": "IGRVZEVKOQUHMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-17-18-13-14-19(17)15-16-20/h20H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCC1=NCCN1CCO"}, {"compound_id": 3229427, "pref_name": "BENZOIC ACID, P-BROMO-, HYDRAZIDE", "inchikey": "UYIMBYKIIMYFPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)", "smiles": "NNC(=O)c1ccc(Br)cc1"}, {"compound_id": 3248050, "pref_name": "4-[(4-CHLORO-2,5-DIMETHOXYPHENYL)AZO]-2,4-DIHYDRO-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "KROVXDRIZCELEG-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17ClN4O3/c1-11-17(18(24)23(22-11)12-7-5-4-6-8-12)21-20-14-10-15(25-2)13(19)9-16(14)26-3/h4-10,17H,1-3H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC(OC)=C(Cl)C=C2OC)C=3C=CC=CC3"}, {"compound_id": 3453400, "pref_name": "(S)-ETHYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)PROPANOATE", "inchikey": "ZZBKXTXZCCABGD-YKWSONSWSA-N", "inchi": "InChI=1S/C17H23NO3/c1-5-21-17(20)13(4)18-16(19)11-8-14-6-9-15(10-7-14)12(2)3/h6-13H,5H2,1-4H3,(H,18,19)/b11-8+/t13-/m0/s1", "smiles": "CCOC(=O)[C@H](C)NC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3448086, "pref_name": "2-(4-CHLOROPHENOXY)BENZONITRILE", "inchikey": "OAKRNCISUVTPPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClNO/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-8H", "smiles": "Clc1ccc(Oc2ccccc2C#N)cc1"}, {"compound_id": 3229696, "pref_name": "RHODOMOLIN A", "inchikey": "LVTNTYUMDOSYCN-UNXWYAAGSA-N", "inchi": "InChI=1S/C21H34O6/c1-10-11-6-7-12-16(23)20(11,9-19(12,4)25)8-13(22)21(26)14(10)15(27-5)17(24)18(21,2)3/h11-17,22-26H,1,6-9H2,2-5H3/t11-,12+,13+,14+,15-,16+,17-,19+,20-,21+/m0/s1", "smiles": "C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@@H]([C@@H](C4(C)C)O)OC)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)O"}, {"compound_id": 3243877, "pref_name": "NAPHTHALENE-1,6-DIOL", "inchikey": "FZZQNEVOYIYFPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H", "smiles": "Oc1cc2cccc(O)c2cc1"}, {"compound_id": 3433409, "pref_name": "3-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]PROPIONIC ACID PROPYL ESTER ", "inchikey": "IZYOJJIQHZNFOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN5O4/c1-4-10-29-18(26)8-9-23-13-16(25(27)28)19(22(3)14-23)24(5-2)12-15-6-7-17(20)21-11-15/h6-7,11H,4-5,8-10,12-14H2,1-3H3", "smiles": "CCCOC(=O)CCN1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2"}, {"compound_id": 3451554, "pref_name": "3-(2,3,4-TRIHYDROXYPHENYL)-3-(4-ISOPROPYL-3-NITROPHENYL)PHTHALIDE", "inchikey": "BKFUUTHFUBTQCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO7/c1-12(2)14-8-7-13(11-18(14)24(29)30)23(17-9-10-19(25)21(27)20(17)26)16-6-4-3-5-15(16)22(28)31-23/h3-12,25-27H,1-2H3", "smiles": "CC(C)c1ccc(cc1[N+](=O)[O-])C2(OC(=O)c3ccccc23)c4ccc(O)c(O)c4O"}, {"compound_id": 3253643, "pref_name": "BUZEPIDE", "inchikey": "SLJXUJZUTPFXRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O/c23-21(25)22(19-11-5-3-6-12-19,20-13-7-4-8-14-20)15-18-24-16-9-1-2-10-17-24/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25)", "smiles": "NC(=O)C(CCN1CCCCCC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3221000, "pref_name": "2-ETHYLHEXYL 5(OR 6)-[[(2-ETHYLHEXYL)OXY]CARBONYL]-4-HEXYLCYCLOHEX-2-ENE-1-OCTANOATE", "inchikey": "DVFSRCNTNCWQSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H68O4/c1-6-11-14-18-25-34(27-28-36(38)40-29-31(9-4)20-12-7-2)35(26-19-24-33-22-16-15-17-23-33)37(39)41-30-32(10-5)21-13-8-3/h16,22,31-35H,6-15,17-21,23-30H2,1-5H3", "smiles": "CCCCCCC(CCC(=O)OCC(CC)CCCC)C(CCCC1CCCC=C1)C(=O)OCC(CC)CCCC"}, {"compound_id": 3221562, "pref_name": "4,7-DIMETHYLQUINOLINE", "inchikey": "LOMBYWOEYMBBGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N/c1-8-3-4-10-9(2)5-6-12-11(10)7-8/h3-7H,1-2H3", "smiles": "Cc1cc2c(cc1)c(C)ccn2"}, {"compound_id": 3194986, "pref_name": "6-ISOPROPYL-1,1,3,3-TETRAMETHYLINDAN-5-OL", "inchikey": "BNMAIYLEWZZFLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O/c1-10(2)11-7-12-13(8-14(11)17)16(5,6)9-15(12,3)4/h7-8,10,17H,9H2,1-6H3", "smiles": "CC(C)c1c(O)cc2c(c1)C(C)(C)CC2(C)C"}, {"compound_id": 3201299, "pref_name": "BUNAFTINE", "inchikey": "WWGZXRYELYWJBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N2O/c1-4-7-15-23(17-16-22(5-2)6-3)21(24)20-14-10-12-18-11-8-9-13-19(18)20/h8-14H,4-7,15-17H2,1-3H3", "smiles": "CCCCN(CCN(CC)CC)C(=O)c1c2ccccc2ccc1"}, {"compound_id": 3436839, "pref_name": "9-(4-BROMOPHENYL)-N-HYDROXY-9-OXONONANAMIDE", "inchikey": "LAXMUHGSCCLVIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20BrNO3/c16-13-10-8-12(9-11-13)14(18)6-4-2-1-3-5-7-15(19)17-20/h8-11,20H,1-7H2,(H,17,19)", "smiles": "ONC(=O)CCCCCCCC(=O)c1ccc(Br)cc1"}, {"compound_id": 3220918, "pref_name": "METHANONE, [4-(METHOXYMETHYL)PHENYL]PHENYL-", "inchikey": "NLNLATCMOFUMFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c1-17-11-12-7-9-14(10-8-12)15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3", "smiles": "COCc1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3446796, "pref_name": "DIETHYL[6-(2-PHENYLETHYL)-2-OXO-2H-PYRAN-4-YL]PHOSPHOROTHIONATE", "inchikey": "SLCCBHFUARHQGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21O5PS/c1-3-19-23(24,20-4-2)22-16-12-15(21-17(18)13-16)11-10-14-8-6-5-7-9-14/h5-9,12-13H,3-4,10-11H2,1-2H3", "smiles": "CCOP(=S)(OCC)OC1=CC(=O)OC(=C1)CCc2ccccc2"}, {"compound_id": 3458459, "pref_name": "(2S)-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)BENZYL]-2-OXOETHYL}-3-PHENYL-2-({[4-(TRIFLUOROMETHYL)PHENYL]ACETYL}AMINO)PROPANAMIDE", "inchikey": "QBATVDUEFUNXGP-ZEQRLZLVSA-N", "inchi": "InChI=1S/C30H27F3N4O6S/c31-30(32,33)22-12-8-20(9-13-22)16-26(38)35-24(15-18-4-2-1-3-5-18)29(41)36-23(28(34)40)14-19-6-10-21(11-7-19)25-17-27(39)37-44(25,42)43/h1-13,17,23-24H,14-16H2,(H2,34,40)(H,35,38)(H,36,41)(H,37,39)/t23-,24-/m0/s1", "smiles": "NC(=O)[C@H](Cc1ccc(cc1)C2=CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccc(cc4)C(F)(F)F"}, {"compound_id": 3253015, "pref_name": "DIETIFEN", "inchikey": "KMICWMXRUOETFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO2/c1-3-22(4-2)16-17-24-20-13-11-19(12-14-20)21(23)15-10-18-8-6-5-7-9-18/h5-9,11-14H,3-4,10,15-17H2,1-2H3", "smiles": "CCN(CC)CCOc1ccc(cc1)C(=O)CCc2ccccc2"}, {"compound_id": 3205989, "pref_name": "2,3-DIMETHYLPENTAN-2-OL", "inchikey": "YRSIFCHKXFKNME-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O/c1-5-6(2)7(3,4)8/h6,8H,5H2,1-4H3", "smiles": "OC(C)(C)C(C)CC"}, {"compound_id": 3208013, "pref_name": "ACETAMIDE, N-[5-[(BUTYLAMINO)SULFONYL]-2-METHOXYPHENYL]-", "inchikey": "BVTDOTROSKUSHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O4S/c1-4-5-8-14-20(17,18)11-6-7-13(19-3)12(9-11)15-10(2)16/h6-7,9,14H,4-5,8H2,1-3H3,(H,15,16)", "smiles": "CCCCNS(=O)(=O)c1cc(NC(=O)C)c(OC)cc1"}, {"compound_id": 3204310, "pref_name": "ALLYL 2-ETHYLBUTYRATE", "inchikey": "NBKXNUWCFMZFMM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-4-7-11-9(10)8(5-2)6-3/h4,8H,1,5-7H2,2-3H3", "smiles": "O=C(OCC=C)C(CC)CC"}, {"compound_id": 3217107, "pref_name": "2-MERCAPTOPROPANOL", "inchikey": "QNNVICQPXUUBSN-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8OS/c1-3(5)2-4/h3-5H,2H2,1H3", "smiles": "OCC(S)C"}, {"compound_id": 3262263, "pref_name": "N-(2-BENZYLPHENYL)-2-CHLOROACETAMIDE", "inchikey": "YZCYKOPNFLUUIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNO/c16-11-15(18)17-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)", "smiles": "ClCC(=O)Nc1ccccc1Cc1ccccc1"}, {"compound_id": 2127619, "pref_name": "ONAPRISTONE", "inchikey": "IEXUMDBQLIVNHZ-YOUGDJEHSA-N", "inchi": "InChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1", "smiles": "CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H](CC[C@]3(O)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1"}, {"compound_id": 3225485, "pref_name": "TRIDECAN-3-ONE", "inchikey": "ZDIXOWNDGFVYNK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O/c1-3-5-6-7-8-9-10-11-12-13(14)4-2/h3-12H2,1-2H3", "smiles": "O=C(CC)CCCCCCCCCC"}, {"compound_id": 3215966, "pref_name": "BENZONITRILE, 4-(5-HEPTYL-2-PYRIMIDINYL)-", "inchikey": "VSNGFYYRBATOTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3/c1-2-3-4-5-6-7-16-13-20-18(21-14-16)17-10-8-15(12-19)9-11-17/h8-11,13-14H,2-7H2,1H3", "smiles": "CCCCCCCc1cnc(nc1)c1ccc(cc1)C#N"}, {"compound_id": 3201612, "pref_name": "(Z)-N-PYREN-1-YL-9-OCTADECENAMIDE", "inchikey": "WPMOMVAOAJIBNR-KTKRTIGZSA-N", "inchi": "InChI=1/C34H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(36)35-31-26-24-29-22-21-27-18-17-19-28-23-25-30(31)34(29)33(27)28/h9-10,17-19,21-26H,2-8,11-16,20H2,1H3,(H,35,36)", "smiles": "O=C(NC1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3216783, "pref_name": "1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID", "inchikey": "ZEVWQFWTGHFIDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2O4/c8-4(9)2-3(5(10)11)7-1-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)", "smiles": "OC(=O)c1c(nc[nH]1)C(=O)O"}, {"compound_id": 3455851, "pref_name": "N-(4-TERT-BUTYLBENZYL)-1-ETHYL-3-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZNAHGMNMWRFJBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O/c1-6-21-16(11-13(2)20-21)17(22)19-12-14-7-9-15(10-8-14)18(3,4)5/h7-11H,6,12H2,1-5H3,(H,19,22)", "smiles": "CCn1nc(C)cc1C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3229422, "pref_name": "BIS(BICYCLO[2.2.1]HEPT-5-EN-2-YLMETHYL) (1,2,3,4,4A,5,8,8A-OCTAHYDRO-1,4:5,8-DIMETHANONAPHTHALEN-2-YL)METHYL PHOSPHITE", "inchikey": "NIRGFKHWMBFGPY-UHFFFAOYSA-N", "inchi": "InChI=1/C29H39O3P/c1-3-19-7-17(1)9-24(19)14-30-33(31-15-25-10-18-2-4-20(25)8-18)32-16-26-12-23-13-27(26)29-22-6-5-21(11-22)28(23)29/h1-6,17-29H,7-16H2", "smiles": "O(P(OCC1CC2C=CC1C2)OCC3CC4CC3C5C6C=CC(C6)C45)CC7CC8C=CC7C8"}, {"compound_id": 3230384, "pref_name": "3-ETHYL-2-PHENYLPYRIDINE", "inchikey": "LAQPYTPYLZTORG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N/c1-2-11-9-6-10-14-13(11)12-7-4-3-5-8-12/h3-10H,2H2,1H3", "smiles": "CCc1cccnc1c1ccccc1"}, {"compound_id": 3447786, "pref_name": "N-(3-((6-CHLOROPYRIDIN-3-YL)METHYL)-1,3,5-OXADIAZINAN-4-YLIDENE)NITRAMIDE", "inchikey": "RHEABVUOLZOFCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN5O3/c10-8-2-1-7(3-11-8)4-14-6-18-5-12-9(14)13-15(16)17/h1-3H,4-6H2,(H,12,13)", "smiles": "[O-][N+](=O)\\N=C\\1/NCOCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3246631, "pref_name": "1,5-PENTANEDIYL BISMETHACRYLATE", "inchikey": "WNGDGLDJIWDQAB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O4/c1-10(2)12(14)16-8-6-5-7-9-17-13(15)11(3)4/h1,3,5-9H2,2,4H3", "smiles": "O=C(OCCCCCOC(=O)C(=C)C)C(=C)C"}, {"compound_id": 3245939, "pref_name": "UMBELLIFERONE", "inchikey": "ORHBXUUXSCNDEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H", "smiles": "Oc1ccc2ccc(=O)oc2c1"}, {"compound_id": 3262343, "pref_name": "2-FLUOROACETAMIDE", "inchikey": "FVTWJXMFYOXOKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)", "smiles": "NC(=O)CF"}, {"compound_id": 3258679, "pref_name": "4-CHLORO-2-IODOANILINE", "inchikey": "FLEJOBRWKBPUOX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5ClIN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2", "smiles": "ClC1=CC=C(N)C(I)=C1"}, {"compound_id": 3456526, "pref_name": "ETHYL 5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "FQCIECQAKBSDSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17F3N6O7S/c1-5-31-12(25)9-10(15(16,17)18)22-24(2)11(9)32(27,28)23-14(26)21-13-19-7(29-3)6-8(20-13)30-4/h6H,5H2,1-4H3,(H2,19,20,21,23,26)", "smiles": "CCOC(=O)c1c(nn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)C(F)(F)F"}, {"compound_id": 2124662, "pref_name": "METRIZAMIDE", "inchikey": "BAQCROVBDNBEEB-UBYUBLNFSA-N", "inchi": "InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1", "smiles": "CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I"}, {"compound_id": 3249505, "pref_name": "1,5,6,7,8,8A-HEXAHYDRO-1,8A-DIMETHYL-7-(1-METHYLVINYL)NAPHTHALENE", "inchikey": "NJUGTTLPVRLVGH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5-7,12-13H,1,8-10H2,2-4H3", "smiles": "C=C(C)C1CCC2=CC=CC(C)C2(C)C1"}, {"compound_id": 3262312, "pref_name": "1,4-BUTANEDIAMINE, N,N'-DIETHYL-", "inchikey": "WHDUKLPCKZTPFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2/c1-3-9-7-5-6-8-10-4-2/h9-10H,3-8H2,1-2H3", "smiles": "CCNCCCCNCC"}, {"compound_id": 3458839, "pref_name": "4-((1H-BENZO[D]IMIDAZOL-1-YL)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "JVHBOKUJGHTQJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O3/c1-23-13-8-6-12(7-9-13)21-16(17(22)24-19-21)10-20-11-18-14-4-2-3-5-15(14)20/h2-9,11H,10H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2Cn3cnc4ccccc34"}, {"compound_id": 3206252, "pref_name": "2,5,7,10-TETRAOXAUNDECANE", "inchikey": "QWRBKBNCFWPVJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O4/c1-8-3-5-10-7-11-6-4-9-2/h3-7H2,1-2H3", "smiles": "COCCOCOCCOC"}, {"compound_id": 3443808, "pref_name": "5-(4-(BENZYLOXY)PHENYL)-3-(4-METHYLPHENYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "MCKOBBKCCXELOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21NO2/c1-17-7-9-19(10-8-17)22-15-23(26-24-22)20-11-13-21(14-12-20)25-16-18-5-3-2-4-6-18/h2-14,23H,15-16H2,1H3", "smiles": "Cc1ccc(cc1)C2=NOC(C2)c3ccc(OCc4ccccc4)cc3"}, {"compound_id": 3248827, "pref_name": "PRENISTEINE", "inchikey": "ULHWZNASVJIOEM-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1", "smiles": "CC(C)=CCSC[C@H](N)C(O)=O"}, {"compound_id": 3442814, "pref_name": "ETHYL 2-((2-HYDROXYNAPHTHALEN-1-YL)METHYLENEAMINO)-5,6,7,8-TETRAHYDRO-4H-CYCLOHEPTA[B]THIOPHENE-3-CARBOXYLATE", "inchikey": "CITUOMGJPZYHIM-ZVHZXABRSA-N", "inchi": "InChI=1S/C23H23NO3S/c1-2-27-23(26)21-17-10-4-3-5-11-20(17)28-22(21)24-14-18-16-9-7-6-8-15(16)12-13-19(18)25/h6-9,12-14,25H,2-5,10-11H2,1H3/b24-14+", "smiles": "CCOC(=O)c1c2CCCCCc2sc1\\N=C\\c3c(O)ccc4ccccc34"}, {"compound_id": 3430184, "pref_name": "N-(4-ISOPROPYLPHENYL)-2-(3-METHYL-2-(4-(TRIFLUOROMETHYL)PHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "DTFPHMOHXIMWBY-SZXQPVLSSA-N", "inchi": "InChI=1S/C22H22F3N3OS/c1-14(2)15-4-8-17(9-5-15)26-20(29)12-19-13-30-21(28(19)3)27-18-10-6-16(7-11-18)22(23,24)25/h4-11,13-14H,12H2,1-3H3,(H,26,29)/b27-21+", "smiles": "CC(C)c1ccc(NC(=O)CC2=CS\\C(=N\\c3ccc(cc3)C(F)(F)F)\\N2C)cc1"}, {"compound_id": 3236208, "pref_name": "5-PHENYL-2,3,7,8-TETRAKIS(PHENYLAMINO)PHENAZINIUM CHLORIDE", "inchikey": "PFMDTQAXUAHESB-UHFFFAOYSA-N", "inchi": "InChI=1/C42H32N6.ClH/c1-6-16-30(17-7-1)43-35-26-39-41(28-37(35)45-32-20-10-3-11-21-32)48(34-24-14-5-15-25-34)42-29-38(46-33-22-12-4-13-23-33)36(27-40(42)47-39)44-31-18-8-2-9-19-31;/h1-29H,(H3,43,44,45,46,47);1H", "smiles": "[Cl-].N=1C=2C=C(NC=3C=CC=CC3)C(=CC2[N+](C=4C=CC=CC4)=C5C=C(NC=6C=CC=CC6)C(=CC15)NC=7C=CC=CC7)NC=8C=CC=CC8"}, {"compound_id": 3445254, "pref_name": "OCTANOIC ACID 3,3-DIETHYL-4,5-DIHYDRO-2-OXOFURAN-5-YLMETHYL ESTER", "inchikey": "HSGZAUOVRBQBIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H30O4/c1-4-7-8-9-10-11-15(18)20-13-14-12-17(5-2,6-3)16(19)21-14/h14H,4-13H2,1-3H3", "smiles": "CCCCCCCC(=O)OCC1CC(CC)(CC)C(=O)O1"}, {"compound_id": 3447730, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-ETHYL-1-METHYL-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "IQFAJZVHUTXFEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20F3N3O2/c1-4-9-23(5-2)16(24)14-11-22(3)21-15(14)25-13-8-6-7-12(10-13)17(18,19)20/h6-8,10-11H,4-5,9H2,1-3H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1Oc2cccc(c2)C(F)(F)F"}, {"compound_id": 3244972, "pref_name": "FENOXAPROP-P-ETHYL", "inchikey": "PQKBPHSEKWERTG-LLVKDONJSA-N", "inchi": "InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1", "smiles": "CCOC(=O)[C@@H](C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1"}, {"compound_id": 3220917, "pref_name": "3,3-DIMETHYLCYCLOPENTENE", "inchikey": "FONFXXNTLGAHGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12/c1-7(2)5-3-4-6-7/h3,5H,4,6H2,1-2H3", "smiles": "CC1(C)CCC=C1"}, {"compound_id": 2320108, "pref_name": "FLAVONE", "inchikey": "VHBFFQKBGNRLFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H", "smiles": "O=c1cc(-c2ccccc2)oc2ccccc12"}, {"compound_id": 3200818, "pref_name": "1-[5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]PIPERIDINE-4-CARBOXYLIC ACID", "inchikey": "KNDSIDUPVUCATQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13F3N2O2/c13-12(14,15)9-1-2-10(16-7-9)17-5-3-8(4-6-17)11(18)19/h1-2,7-8H,3-6H2,(H,18,19)", "smiles": "C1CN(CCC1C(=O)O)C2=NC=C(C=C2)C(F)(F)F"}, {"compound_id": 3231809, "pref_name": "4,4-DIMETHYL-3,5,8-TRIOXABICYCLO[5.1.0]OCTANE", "inchikey": "GEKNCWQQNMEIMS-UHFFFAOYSA-N", "smiles": "CC2(C)OCC1OC1CO2"}, {"compound_id": 3254378, "pref_name": "2,2'-THIOBIS(3,6-DICYCLOPENTYL-P-CRESOL)", "inchikey": "WFOYLYVWPLFHKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H46O2S/c1-21-19-27(23-11-3-4-12-23)31(35)33(29(21)25-15-7-8-16-25)37-34-30(26-17-9-10-18-26)22(2)20-28(32(34)36)24-13-5-6-14-24/h19-20,23-26,35-36H,3-18H2,1-2H3", "smiles": "Cc1cc(C2CCCC2)c(O)c(Sc2c(C3CCCC3)c(C)cc(C3CCCC3)c2O)c1C1CCCC1"}, {"compound_id": 3239913, "pref_name": "17-BROMO-6\u00df,9-DIFLUORO-11\u00df,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "XHSXHDWPLGGYKW-VRCYOTQUSA-N", "inchi": "InChI=1/C24H29BrF2O5/c1-12-7-15-16-9-18(26)17-8-14(29)5-6-21(17,3)24(16,27)19(30)10-22(15,4)23(12,25)20(31)11-32-13(2)28/h5-6,8,12,15-16,18-19,30H,7,9-11H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(Br)(C(=O)COC(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3200173, "pref_name": "TETRAPROPYLENEBENZENE", "inchikey": "NYIQECIYDUSNRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30/c1-5-9-15-13-16(10-6-2)18(12-8-4)17(14-15)11-7-3/h13-14H,5-12H2,1-4H3", "smiles": "CCCc1cc(CCC)c(CCC)c(CCC)c1"}, {"compound_id": 3225136, "pref_name": "M-[4,5-DIHYDRO-5-OXO-3-[4-[(1-OXOHEXADECYL)AMINO]PHENYL]-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "UXCYZDBBKWJIJU-UHFFFAOYSA-N", "inchi": "InChI=1/C31H43N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-30(35)32-26-21-19-25(20-22-26)29-24-31(36)34(33-29)27-16-15-17-28(23-27)40(37,38)39/h15-17,19-23H,2-14,18,24H2,1H3,(H,32,35)(H,37,38,39)", "smiles": "O=C(NC=1C=CC(=CC1)C2=NN(C(=O)C2)C3=CC=CC(=C3)S(=O)(=O)O)CCCCCCCCCCCCCCC"}, {"compound_id": 3254996, "pref_name": "PARODILOL", "inchikey": "RJZLPXDYXSPJSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O2/c1-23(2,12-16-13-25-20-7-4-3-6-18(16)20)26-14-17(27)15-28-22-9-5-8-21-19(22)10-11-24-21/h3-11,13,17,24-27H,12,14-15H2,1-2H3", "smiles": "CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc3cccc4[nH]ccc34"}, {"compound_id": 3218842, "pref_name": "PHOSPHONIC DICHLORIDE, ETHYL-", "inchikey": "OWGJXSYVHQEVHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5Cl2OP/c1-2-6(3,4)5/h2H2,1H3", "smiles": "CCP(=O)(Cl)Cl"}, {"compound_id": 3261371, "pref_name": "2H-BENZIMIDAZOLE-2-THIONE, 5-AMINO-1,3-DIHYDRO-", "inchikey": "BXDMTLVCACMNJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)", "smiles": "Nc1ccc2[nH]c(=S)[nH]c2c1"}, {"compound_id": 3429339, "pref_name": "2-(4-(BIPHENYL-2-YLMETHOXY)-3-FLUOROPHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "QZHDODSXXXOUIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H29FN2O3/c34-28-19-23(16-18-31(28)39-21-25-11-7-8-14-27(25)22-9-3-1-4-10-22)32-35-29-20-24(33(37)38)15-17-30(29)36(32)26-12-5-2-6-13-26/h1,3-4,7-11,14-20,26H,2,5-6,12-13,21H2,(H,37,38)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4ccccc4c5ccccc5)c(F)c3)n2C6CCCCC6"}, {"compound_id": 2321384, "pref_name": "PRINABEREL", "inchikey": "MQIMZDXIAHJKQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2", "smiles": "C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12"}, {"compound_id": 3202124, "pref_name": "ETHYL (2-(1,1-DIMETHYLETHYL)PHENOXY)ACETATE", "inchikey": "ZGSKZKUYGQAKDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O3/c1-5-16-13(15)10-17-12-9-7-6-8-11(12)14(2,3)4/h6-9H,5,10H2,1-4H3", "smiles": "CCOC(=O)COc1c(cccc1)C(C)(C)C"}, {"compound_id": 3222210, "pref_name": "3-(3-HYDROXYPROPYL)-5-METHOXY-2-METHYLBENZOTHIAZOLIUM IODIDE", "inchikey": "XBGABTWBPWSCNG-UHFFFAOYSA-M", "inchi": "InChI=1/C12H16NO2S.HI/c1-9-13(6-3-7-14)11-8-10(15-2)4-5-12(11)16-9;/h4-5,8,14H,3,6-7H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].OCCC[N+]=1C=2C=C(OC)C=CC2SC1C"}, {"compound_id": 3193517, "pref_name": "TP_5298", "inchikey": "LCQQCXCLSYOCPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl12O/c19-9-10(20)13(23)7-3-5(1-2-6(7)12(9,22)16(13,27)28)8-4-11(21)15(25,26)14(8,24)18(30)17(11,29)31-18/h5-8H,1-4H2", "smiles": "ClC1=C(Cl)C2(Cl)C3CC(CCC3C1(Cl)C2(Cl)Cl)C1CC2(Cl)C3(Cl)OC3(Cl)C1(Cl)C2(Cl)Cl"}, {"compound_id": 3250177, "pref_name": "TRIPOTASSIUM 7-[[4-[[4-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]PHENYL]AZO]PHENYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONATE", "inchikey": "CMWDUSGRNJDXKX-UHFFFAOYSA-K", "inchi": "InChI=1/C26H16ClF2N7O9S3.3K/c27-23-24(28)31-26(29)32-25(23)30-13-1-3-14(4-2-13)33-34-15-5-7-16(8-6-15)35-36-17-9-19-20(21(10-17)47(40,41)42)11-18(46(37,38)39)12-22(19)48(43,44)45;;;/h1-12H,(H,30,31,32)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3", "smiles": "[K+].[K+].[K+].O=S(=O)([O-])C1=CC=2C(=CC(N=NC3=CC=C(N=NC4=CC=C(C=C4)NC=5N=C(F)N=C(F)C5Cl)C=C3)=CC2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3207497, "pref_name": "4-ISOXAZOLECARBOXYLIC ACID, 3-(2,6-DICHLOROPHENYL)-5-METHYL-", "inchikey": "WQXUUMUOERZZAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)", "smiles": "Cc1c(C(=O)O)c(no1)c1c(Cl)cccc1Cl"}, {"compound_id": 3249016, "pref_name": "3-METHYLPYRIDINE-2,6-DIAMINE", "inchikey": "XKDZQCLCLGOJHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3/c1-4-2-3-5(7)9-6(4)8/h2-3H,1H3,(H4,7,8,9)", "smiles": "Cc1ccc(N)nc1N"}, {"compound_id": 3460177, "pref_name": "N-(1-PROPYL-4-PIPERIDINYL)PROPIONANILIDE", "inchikey": "HDNAZKBGDIBSLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N2O/c1-3-12-18-13-10-16(11-14-18)19(17(20)4-2)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3", "smiles": "CCCN1CCC(CC1)N(C(=O)CC)c2ccccc2"}, {"compound_id": 3427678, "pref_name": "{3-BUTYL-5-OXO-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL}-PHENYL-ACETIC ACID METHYL ESTER ", "inchikey": "WPQQQVTXYDQTAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29N7O3/c1-3-4-14-25-32-36(26(28(37)39-2)22-10-6-5-7-11-22)29(38)35(25)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)27-30-33-34-31-27/h5-13,15-18,26H,3-4,14,19H2,1-2H3,(H,30,31,33,34)", "smiles": "CCCCC1=NN(C(C(=O)OC)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 2125538, "pref_name": "TRIMIPRAMINE MALEATE", "inchikey": "YDGHCKHAXOUQOS-BTJKTKAUSA-N", "inchi": "InChI=1S/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3244500, "pref_name": "2,6-DIAMINO-4-NITROTOLUENE", "inchikey": "SPOWAUDUGZVURQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3", "smiles": "Cc1c(N)cc(cc1N)[N+](=O)[O-]"}, {"compound_id": 3255180, "pref_name": "9-FLUORENYLMETHYLSUCCINIMIDYL CARBONATE", "inchikey": "WMSUFWLPZLCIHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO5/c21-17-9-10-18(22)20(17)25-19(23)24-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16H,9-11H2", "smiles": "O=C(OCC1c2ccccc2-c2ccccc12)ON1C(=O)CCC1=O"}, {"compound_id": 3226984, "pref_name": "BENZYL(2-HYDROXYETHYL)DIMETHYLAMMONIUM HYDROXIDE", "inchikey": "TVVUHQXSPNKNOA-UHFFFAOYSA-M", "inchi": "InChI=1/C11H18NO.H2O/c1-12(2,8-9-13)10-11-6-4-3-5-7-11;/h3-7,13H,8-10H2,1-2H3;1H2/q+1;/p-1", "smiles": "[OH-].C[N+](C)(CCO)Cc1ccccc1"}, {"compound_id": 3446306, "pref_name": "3-(3-ACETYLPHENYL)-1-(2-HYDROXYBENZYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "RSFMYESLHFNACR-LUSVUHTQSA-N", "inchi": "InChI=1S/C27H30N2O8/c1-15(30)16-9-7-10-18(12-16)29-21(32)13-19(28(26(29)33)14-17-8-5-6-11-20(17)31)22-23(34-4)24-25(35-22)37-27(2,3)36-24/h5-12,19,22-25,31H,13-14H2,1-4H3/t19?,22-,23+,24-,25-/m1/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C3CC(=O)N(C(=O)N3Cc4ccccc4O)c5cccc(c5)C(=O)C"}, {"compound_id": 3213561, "pref_name": "2,4-DIMETHYLHEPTA-2,6-DIEN-1-OL", "inchikey": "YBRHBMHQQIEOOL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-4-5-8(2)6-9(3)7-10/h4,6,8,10H,1,5,7H2,2-3H3", "smiles": "OCC(=CC(C)CC=C)C"}, {"compound_id": 3238423, "pref_name": "POTASSIUM DECANOATE", "inchikey": "QDIGBJJRWUZARS-UHFFFAOYSA-M", "inchi": "InChI=1/C10H20O2.K/c1-2-3-4-5-6-7-8-9-10(11)12;/h2-9H2,1H3,(H,11,12);/q;+1/p-1", "smiles": "[K+].CCCCCCCCCC(=O)[O-]"}, {"compound_id": 3216183, "pref_name": "(1-CHLOROETHYL)TRIMETHYLSILANE", "inchikey": "UWJVDEZZIPJQRF-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13ClSi/c1-5(6)7(2,3)4/h5H,1-4H3", "smiles": "ClC(C)[Si](C)(C)C"}, {"compound_id": 3208099, "pref_name": "TETRAHYDROCYCLOPENTA[C]PYRROLE-1,3(2H,3AH)-DIONE", "inchikey": "QCWDCTDYSDJKTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c9-6-4-2-1-3-5(4)7(10)8-6/h4-5H,1-3H2,(H,8,9,10)", "smiles": "O=C1NC(=O)C2CCCC12"}, {"compound_id": 3437684, "pref_name": "6-{[4-(4-BROMOBENZYLIDENEAMINO)-5-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO]METHYL}-N2-O-TOLYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "IKTXEBKKCICAAY-WKULSOCRSA-N", "inchi": "InChI=1S/C26H22BrN9S/c1-17-7-5-6-10-21(17)30-25-32-22(31-24(28)33-25)16-37-26-35-34-23(19-8-3-2-4-9-19)36(26)29-15-18-11-13-20(27)14-12-18/h2-15H,16H2,1H3,(H3,28,30,31,32,33)/b29-15+", "smiles": "Cc1ccccc1Nc2nc(N)nc(CSc3nnc(c4ccccc4)n3\\N=C\\c5ccc(Br)cc5)n2"}, {"compound_id": 3435399, "pref_name": "N-TERT-BUTYL-N'-(3-METHOXYBENZOYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "IBIYWALKDABCKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O3S/c1-10-13(24-19-17-10)15(22)20(16(2,3)4)18-14(21)11-7-6-8-12(9-11)23-5/h6-9H,1-5H3,(H,18,21)", "smiles": "COc1cccc(c1)C(=O)NN(C(=O)c2snnc2C)C(C)(C)C"}, {"compound_id": 3205947, "pref_name": "4-MESYLANILINE", "inchikey": "XJEVFFNOMKXBLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3", "smiles": "CS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3446696, "pref_name": "5-(3-NITROBENZYLIDENE)-2-IMINO-3-(4-PHENYLTHIAZOL-2-YL)-THIAZOLIDIN-4-ONE", "inchikey": "OTGYEYHJCWJWIR-UDIJICLVSA-N", "inchi": "InChI=1S/C19H12N4O3S2/c20-18-22(19-21-15(11-27-19)13-6-2-1-3-7-13)17(24)16(28-18)10-12-5-4-8-14(9-12)23(25)26/h1-11,20H/b16-10-,20-18?", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\2/SC(=N)N(C2=O)c3nc(cs3)c4ccccc4)c1"}, {"compound_id": 3200372, "pref_name": "C9, 6 EO CARBOXYMETHYLATED ACID", "inchikey": "YFXKKHQMRCOGJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O8/c1-2-3-4-5-6-7-8-9-24-10-11-25-12-13-26-14-15-27-16-17-28-18-19-29-20-21(22)23/h2-20H2,1H3,(H,22,23)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCCCCCCCC"}, {"compound_id": 3433206, "pref_name": "O,O-DIMETHYL ALPHA-(4-TRIFLUOROMETHYLPHENOXYACETOXY)BENZYLPHOSPHONATE", "inchikey": "GOMXWGAJZSOJJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3O6P/c1-24-28(23,25-2)17(13-6-4-3-5-7-13)27-16(22)12-26-15-10-8-14(9-11-15)18(19,20)21/h3-11,17H,12H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(cc1)C(F)(F)F)c2ccccc2"}, {"compound_id": 3238256, "pref_name": "IMAZAQUIN", "inchikey": "CABMTIJINOIHOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)", "smiles": "CC(C)C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(O)=O"}, {"compound_id": 3197002, "pref_name": "3H-PYRAZOL-3-ONE, 2,4-DIHYDRO-2-(4-NITROPHENYL)-5-(1-PYRROLIDINYL)-", "inchikey": "GMXRVALYFNKUTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3/c18-13-9-12(15-7-1-2-8-15)14-16(13)10-3-5-11(6-4-10)17(19)20/h3-6H,1-2,7-9H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N1N=C(CC1=O)N1CCCC1"}, {"compound_id": 3459241, "pref_name": "3-METHYL-7-(4-METHOXYPHENYL)-9-PHENYL-7H-PYRROLO[3,2-E][1,2,4]TRIAZOLO[4,3-C]PYRIMIDINE", "inchikey": "JMVCLSNEUUCWCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N5O/c1-14-23-24-21-19-18(15-6-4-3-5-7-15)12-25(20(19)22-13-26(14)21)16-8-10-17(27-2)11-9-16/h3-13,19-20H,1-2H3", "smiles": "COc1ccc(cc1)N2C=C(C3C2N=Cn4c(C)nnc34)c5ccccc5"}, {"compound_id": 3448688, "pref_name": "(E)-1-(3-CHLOROBENZYL)-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "HIQVFDHHUVTZHW-SRZZPIQSSA-N", "inchi": "InChI=1S/C19H13ClN4O3/c20-14-5-3-4-13(10-14)12-23-17-7-2-1-6-16(17)22-19(23)21-11-15-8-9-18(27-15)24(25)26/h1-11H,12H2/b21-11+", "smiles": "[O-][N+](=O)c1oc(\\C=N\\c2nc3ccccc3n2Cc4cccc(Cl)c4)cc1"}, {"compound_id": 3208519, "pref_name": "[(4S,5S)-4-BENZYL-2-OXO-5-OXAZOLIDINYL]METHYL 4-NITROBENZENESULFONATE", "inchikey": "BONCYQJFFSZGTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O7S/c20-17-18-15(10-12-4-2-1-3-5-12)16(26-17)11-25-27(23,24)14-8-6-13(7-9-14)19(21)22/h1-9,15-16H,10-11H2,(H,18,20)", "smiles": "[O-][N+](=O)c1ccc(cc1)S(=O)(=O)OCC1OC(=O)NC1Cc1ccccc1"}, {"compound_id": 3200523, "pref_name": "(3\u00df,22E,24R)-STIGMASTA-5,22-DIEN-3-OL", "inchikey": "HCXVJBMSMIARIN-KEJCWXRGSA-N", "inchi": "InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3", "smiles": "CC[C@@H](C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C"}, {"compound_id": 3232902, "pref_name": "5-(2-ETHYL-2H-TETRAZOL-5-YL)-1,2,3,6-TETRAHYDRO-PYRIDINE", "inchikey": "KWCDFRUNFDIIQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N5/c1-2-13-11-8(10-12-13)7-4-3-5-9-6-7/h4,9H,2-3,5-6H2,1H3", "smiles": "CCn1nc(C2=CCCNC2)nn1"}, {"compound_id": 3215199, "pref_name": "3-(PERFLUORO-3-METHYLBUTYL)-1,2-PROPENOXIDE", "inchikey": "BKXKCZGEIQKTBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F11O/c9-4(10,1-3-2-20-3)6(12,13)5(11,7(14,15)16)8(17,18)19/h3H,1-2H2", "smiles": "FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)CC1CO1"}, {"compound_id": 3220729, "pref_name": "[(4-METHYLBENZENE-1-SULFONYL)AZANEDIYL]DI(ETHANE-2,1-DIYL) BIS(4-METHYLBENZENE-1-SULFONATE)", "inchikey": "VJDZYMIEDBLSDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29NO8S3/c1-20-4-10-23(11-5-20)35(27,28)26(16-18-33-36(29,30)24-12-6-21(2)7-13-24)17-19-34-37(31,32)25-14-8-22(3)9-15-25/h4-15H,16-19H2,1-3H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)OCCN(CCOS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3193011, "pref_name": "N-ETHYLCARBAZOLE-3-CARBALDEHYDE", "inchikey": "QGJXVBICNCIWEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c1-2-16-14-6-4-3-5-12(14)13-9-11(10-17)7-8-15(13)16/h3-10H,2H2,1H3", "smiles": "CCn1c2ccc(C=O)cc2c2c1cccc2"}, {"compound_id": 3246288, "pref_name": "TRISODIUM 4-AMINO-3-[[4-[[4-[[2-[[2-(DIETHYLAMINO)ETHYL]AMINO]-4-HYDROXYPHENYL]AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "PBUMHIAOLPCTKW-UHFFFAOYSA-K", "inchi": "InChI=1/C40H40N10O11S3.3Na/c1-3-50(4-2)19-18-42-32-23-29(51)15-17-30(32)47-44-27-12-10-25(11-13-27)43-31-16-14-28(22-33(31)62(53,54)55)46-48-38-34(63(56,57)58)20-24-21-35(64(59,60)61)39(40(52)36(24)37(38)41)49-45-26-8-6-5-7-9-26;;;/h5-17,20-23,42-43,51-52H,3-4,18-19,41H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(NC4=CC=C(N=NC5=CC=C(O)C=C5NCCN(CC)CC)C=C4)C(=C3)S(=O)(=O)[O-])C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]"}, {"compound_id": 3254555, "pref_name": "BRYONIOSIDE F", "inchikey": "IMFAPKVFQZYYJK-CKPIZJOLSA-N", "smiles": "C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C"}, {"compound_id": 3233568, "pref_name": "2-METHOXY-4-(METHOXYMETHYL)PHENOL", "inchikey": "USDDPDQEVLAOBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-11-6-7-3-4-8(10)9(5-7)12-2/h3-5,10H,6H2,1-2H3", "smiles": "COCc1ccc(O)c(OC)c1"}, {"compound_id": 3235755, "pref_name": "4-(DIPROPYLAMINO)BENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "RDTDIKYQWZGNFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N3/c1-3-9-15(10-4-2)12-7-5-11(14-13)6-8-12/h5-8H,3-4,9-10H2,1-2H3/q+1", "smiles": "[B+++].[F-].[F-].[F-].[F-].CCCN(CCC)c1ccc(cc1)[N+]#N"}, {"compound_id": 3234408, "pref_name": "AMFLUTIZOLE", "inchikey": "KVMCEGAWQYTFKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7F3N2O2S/c12-11(13,14)6-3-1-2-5(4-6)8-7(15)9(10(17)18)19-16-8/h1-4H,15H2,(H,17,18)", "smiles": "Nc1c(snc1c2cccc(c2)C(F)(F)F)C(O)=O"}, {"compound_id": 3434445, "pref_name": "MUNRONOID N", "inchikey": "ARVSMUSRXNCDPF-WIARBTHKSA-N", "inchi": "InChI=1S/C34H46O9/c1-9-17(2)30(38)43-25-14-23(42-18(3)35)31(4)16-41-27-28(31)34(25,7)22-13-24(39-8)33(6)21(32(22,5)29(27)37)12-20(36)26(33)19-10-11-40-15-19/h9-12,15,20,22-29,36-37H,13-14,16H2,1-8H3/b17-9+/t20-,22+,23-,24+,25+,26-,27-,28+,29-,31-,32+,33+,34+/m1/s1", "smiles": "CO[C@H]1C[C@@H]2[C@@]3(C)[C@H](C[C@@H](OC(=O)C)[C@@]4(C)CO[C@@H]([C@@H](O)[C@@]2(C)C5=C[C@@H](O)[C@@H](c6cocc6)[C@]15C)[C@H]34)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3459486, "pref_name": "2-(5-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-3-(3-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)THIAZOL-4(5H)-ONE", "inchikey": "CKDYEFYAOGAJQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN5O3S/c1-12-5-6-17-14(7-12)9-16(21(23)24-17)19-10-18(13-3-2-4-15(8-13)28(30)31)26-27(19)22-25-20(29)11-32-22/h2-9,19H,10-11H2,1H3", "smiles": "Cc1ccc2nc(Cl)c(cc2c1)C3CC(=NN3C4=NC(=O)CS4)c5cccc(c5)[N+](=O)[O-]"}, {"compound_id": 3210453, "pref_name": "4,4'-OXYBIS(BENZENESULFOHYDRAZIDE)", "inchikey": "NBOCQTNZUPTTEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O5S2/c13-15-22(17,18)11-5-1-9(2-6-11)21-10-3-7-12(8-4-10)23(19,20)16-14/h1-8,15-16H,13-14H2", "smiles": "NNS(=O)(=O)c1ccc(Oc2ccc(cc2)S(=O)(=O)NN)cc1"}, {"compound_id": 3438695, "pref_name": "1-(CARBOXYMETHYL)-6,8-DIFLUORO-7-(4-METHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "ZRZBQHKDAUFHBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17F2N3O5/c1-20-2-4-21(5-3-20)15-11(18)6-9-14(13(15)19)22(8-12(23)24)7-10(16(9)25)17(26)27/h6-7H,2-5,8H2,1H3,(H,23,24)(H,26,27)", "smiles": "CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CC(=O)O)c3c2F)C(=O)O"}, {"compound_id": 3458172, "pref_name": "3,5-DIAMINO-4-(4'-FLUOROPHENYLAZO)-1-(4''-METHYLQUINOLIN-2''-YL)PYRAZOLE", "inchikey": "ITNHZFNFKGOPSX-OCOZRVBESA-N", "inchi": "InChI=1S/C19H16FN7/c1-11-10-16(23-15-5-3-2-4-14(11)15)27-19(22)17(18(21)26-27)25-24-13-8-6-12(20)7-9-13/h2-10H,22H2,1H3,(H2,21,26)/b25-24+", "smiles": "Cc1cc(nc2ccccc12)n3nc(N)c(N=Nc4ccc(F)cc4)c3N"}, {"compound_id": 2321382, "pref_name": "PAPAVERETUM", "inchikey": "LGFMXOTUSSVQJV-LYAFVJFSSA-N", "inchi": "InChI=1S/C20H21NO4.C18H21NO3.C17H19NO3.3ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;;;/h5-8,10-12H,9H2,1-4H3;3-6,11-13,17,20H,7-9H2,1-2H3;2-5,10-11,13,16,19-20H,6-8H2,1H3;3*1H/t;11-,12+,13-,17?,18-;10-,11+,13-,16-,17-;;;/m.00.../s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.COc1ccc2c3c1OC1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.Cl.Cl.Cl"}, {"compound_id": 3458394, "pref_name": "(E)-N'-(4-METHOXYBENZYLIDENE)-2-(2-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)THIAZOL-4-YL)ACETOHYDRAZIDE", "inchikey": "SJXCQVXZMWPZOE-WCMJOSRZSA-N", "inchi": "InChI=1S/C28H25F2N5O2S/c1-37-21-12-10-18(11-13-21)16-31-33-26(36)14-20-17-38-28(32-20)35-25(27-22(29)8-5-9-23(27)30)15-24(34-35)19-6-3-2-4-7-19/h2-13,16,20,25H,14-15,17H2,1H3,(H,33,36)/b31-16+", "smiles": "COc1ccc(\\C=N\\NC(=O)CC2CSC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5)cc1"}, {"compound_id": 3207075, "pref_name": "DOCOSYL HYDROGEN AZELATE", "inchikey": "CNIVJDHCHFZRFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-35-31(34)28-25-22-20-21-24-27-30(32)33/h2-29H2,1H3,(H,32,33)", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)O"}, {"compound_id": 3248640, "pref_name": "TRIOLEYL  PHOSPHATE", "inchikey": "SVETUDAIEHYIKZ-IUPFWZBJSA-N", "inchi": "InChI=1S/C54H105O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-59(55,57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27-", "smiles": "CCCCCCCCC=C/CCCCCCCCO[P](=O)(OCCCCCCCCC=C/CCCCCCCC)OCCCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3260428, "pref_name": "BENZENESULFONIC ACID, DODECYL-, COMPD. 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"QFFCYTLOTYIJMR-XMGTWHOFSA-N", "inchi": "InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1", "smiles": "CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C"}, {"compound_id": 3232546, "pref_name": "2,2-BIS[[(1-OXODECYL)OXY]METHYL]-1,3-PROPANEDIYL DIDECANOATE", "inchikey": "MXNODNKXIIQMMI-UHFFFAOYSA-N", "inchi": "InChI=1/C45H84O8/c1-5-9-13-17-21-25-29-33-41(46)50-37-45(38-51-42(47)34-30-26-22-18-14-10-6-2,39-52-43(48)35-31-27-23-19-15-11-7-3)40-53-44(49)36-32-28-24-20-16-12-8-4/h5-40H2,1-4H3", "smiles": "O=C(OCC(COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3253773, "pref_name": "DIDECANOIC ACID, DIESTER WITH GLYCEROL", "inchikey": "BPYWNJQNVNYQSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-19-21(24)20-28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3", "smiles": "O=C(OCC(O)COC(=O)CCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3432548, "pref_name": "2-(3-CHLOROPHENYL)-5-(3-(4-CHLOROPHENYL)-5-METHYL-4,5-DIHYDROISOXAZOL-5-YL)-1,3,4-OXADIAZOLE ", "inchikey": "YMNNHBULWAIQTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl2N3O2/c1-18(10-15(23-25-18)11-5-7-13(19)8-6-11)17-22-21-16(24-17)12-3-2-4-14(20)9-12/h2-9H,10H2,1H3", "smiles": "CC1(CC(=NO1)c2ccc(Cl)cc2)c3oc(nn3)c4cccc(Cl)c4"}, {"compound_id": 3255921, "pref_name": "2,3,4,5,6-PENTAFLUOROBENZAMIDE", "inchikey": "WPWWHXPRJFDTTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H2F5NO/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H2,13,14)", "smiles": "O=C(N)C=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3426597, "pref_name": "5-(5-DIMETHYLAMINO-PENTYLAMINO)-8-HYDROXY-2,10B-DIAZA-ACEANTHRYLEN-6-ONE ", "inchikey": "QKFVLCVSWCAMCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O2/c1-24(2)11-5-3-4-10-22-16-7-8-17-20-19(16)21(27)15-12-14(26)6-9-18(15)25(20)13-23-17/h6-9,12-13,22,26H,3-5,10-11H2,1-2H3", "smiles": "CN(C)CCCCCNc1ccc2ncn3c4ccc(O)cc4C(=O)c1c23"}, {"compound_id": 3442506, "pref_name": "(3S)-ETHYL 3-((3AR,6S)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(3-(1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-ETHOXY-3-OXOPROPYLAMINO)PROPYLAMINO)PROPANOATE", "inchikey": "SOTNZZQJQQNKRQ-LOETWCMCSA-N", "inchi": "InChI=1S/C41H58N2O12/c1-7-46-30(44)22-28(32-34(48-24-26-16-11-9-12-17-26)36-38(50-32)54-40(3,4)52-36)42-20-15-21-43-29(23-31(45)47-8-2)33-35(49-25-27-18-13-10-14-19-27)37-39(51-33)55-41(5,6)53-37/h9-14,16-19,28-29,32-39,42-43H,7-8,15,20-25H2,1-6H3/t28?,29?,32-,33+,34+,35-,36-,37+,38-,39+", "smiles": "CCOC(=O)CC(NCCCNC(CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc3ccccc3)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OCc6ccccc6"}, {"compound_id": 3239612, "pref_name": "4-TERT-BUTYLPHENYL CYCLOPROPYL KETONE", "inchikey": "XVDLXILLBPXUPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O/c1-14(2,3)12-8-6-11(7-9-12)13(15)10-4-5-10/h6-10H,4-5H2,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)C1CC1"}, {"compound_id": 3437820, "pref_name": "METHYL,METHOXYETHYL1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "RPOPNXKXWRWXTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4O5S/c1-14-18(21(28)31-4)20(19(15(2)25-14)22(29)32-12-11-30-3)17-13-24-23(33-5)27(17)26-16-9-7-6-8-10-16/h6-10,13,20,25-26H,11-12H2,1-5H3", "smiles": "COCCOC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OC)C"}, {"compound_id": 3247091, "pref_name": "BENZAMIDE, N-(AMINOCARBONYL)- (9CI)", "inchikey": "HRYILSDLIGTCOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)", "smiles": "NC(=O)NC(=O)c1ccccc1"}, {"compound_id": 3243339, "pref_name": "CHLORFENVINPHOS MIX OF Z&AMP", "inchikey": "FSAVDKDHPDSCTO-XYOKQWHBSA-N", "inchi": "InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+", "smiles": "CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl"}, {"compound_id": 3234107, "pref_name": "ARGININIC ACID", "inchikey": "BMFMQGXDDJALKQ-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H13N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h4,10H,1-3H2,(H,11,12)(H4,7,8,9)/t4-/m0/s1", "smiles": "[H][C@](O)(CCCNC(N)=N)C(O)=O;NC(N)=NCCC[C@H](O)C(O)=O"}, {"compound_id": 3218838, "pref_name": "DOXEPIN N-GLUCURONIDE", "inchikey": "HIWVLLQQFXUDIX-GZTJUZNOSA-O", "inchi": "InChI=1S/C25H29NO7/c1-26(2,24-22(29)20(27)21(28)23(33-24)25(30)31)13-7-11-17-16-9-4-3-8-15(16)14-32-19-12-6-5-10-18(17)19/h3-6,8-12,20-24,27-29H,7,13-14H2,1-2H3/p+1/b17-11+", "smiles": "C[N+](C)(CC/C=C/1c2ccccc2COc2ccccc12)C1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3220379, "pref_name": "3-(CHLOROMETHYL)-1,2,3-BENZOTRIAZIN-4(3H)-ONE", "inchikey": "DIBUQPIFKGWZDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN3O/c9-5-12-8(13)6-3-1-2-4-7(6)10-11-12/h1-4H,5H2", "smiles": "ClCn1nnc2c(cccc2)c1=O"}, {"compound_id": 3259965, "pref_name": "OCTADECANOIC ACID, 2-SULFOETHYL ESTER, SODIUM SALT", "inchikey": "LEEHDJJMXGSXDH-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)25-18-19-26(22,23)24/h2-19H2,1H3,(H,22,23,24)", "smiles": "[Na+].CCCCCCCCCCCCCCCCCC(=O)OCCS(=O)(=O)[O-]"}, {"compound_id": 3216640, "pref_name": "DIISOOCTYL 4,4-[(DIOCTYLSTANNYLENE)BIS(OXY)]BIS[4-OXOISOCROTONATE]", "inchikey": "XITDVRBPGQGVFK-UHFFFAOYSA-L", "inchi": "InChI=1S/2C12H20O4.2C8H17.Sn/c2*1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14;2*1-3-5-7-8-6-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-8H2,2H3;/q;;;;+2/p-2", "smiles": "CCCCCCCC[Sn](CCCCCCCC)(OC(=O)C=CC(=O)OCCCCCC(C)C)OC(=O)C=CC(=O)OCCCCCC(C)C"}, {"compound_id": 3259343, "pref_name": "EXO-BORNYL BUTYRATE", "inchikey": "VIPNQHBVIDJXJE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-5-6-12(15)16-11-9-10-7-8-14(11,4)13(10,2)3/h10-11H,5-9H2,1-4H3", "smiles": "CCCC(=O)OC1CC2CCC1(C)C2(C)C"}, {"compound_id": 3216277, "pref_name": "ENPRAZEPINE", "inchikey": "VXCSCOXOGWUYKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2/c1-16-18-10-5-4-9-17(18)15-22(14-8-13-21(2)3)20-12-7-6-11-19(16)20/h4-7,9-12H,1,8,13-15H2,2-3H3", "smiles": "CN(C)CCCN1Cc2ccccc2C(=C)c3ccccc13"}, {"compound_id": 3202778, "pref_name": "2,2-DICHLORO-3-OXOBUTYRYL CHLORIDE", "inchikey": "VZAAUKXTLDGLID-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3Cl3O2/c1-2(8)4(6,7)3(5)9/h1H3", "smiles": "CC(=O)C(Cl)(Cl)C(=O)Cl"}, {"compound_id": 3242055, "pref_name": "2,3,3,3-TETRAFLUORO-2-(PERFLUOROETHOXY)PROPANOYL FLUORIDE", "inchikey": "UVHZTXUBKSUXED-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F10O2/c6-1(16)2(7,3(8,9)10)17-5(14,15)4(11,12)13", "smiles": "FC(=O)C(F)(OC(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3449255, "pref_name": "N-BENZYL-N-(4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-YL)ACETAMIDE", "inchikey": "KMCQFUADQJMPFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13F3N4O/c1-9-18-12(14(15,16)17)20-13(19-9)21(10(2)22)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3", "smiles": "CC(=O)N(Cc1ccccc1)c2nc(C)nc(n2)C(F)(F)F"}, {"compound_id": 3446961, "pref_name": "(+/-)-O-SYN-1-(2-FLUOROBENZYLOXY)-2-N-PENTYL-2,3-EPOXYCYCLOPENTANE", "inchikey": "PFNMPBWKDBBJDB-IXDOHACOSA-N", "inchi": "InChI=1S/C17H23FO2/c1-2-3-6-11-17-15(9-10-16(17)20-17)19-12-13-7-4-5-8-14(13)18/h4-5,7-8,15-16H,2-3,6,9-12H2,1H3/t15-,16+,17-/m1/s1", "smiles": "CCCCC[C@]12O[C@H]1CC[C@H]2OCc3ccccc3F"}, {"compound_id": 3212248, "pref_name": "STEARIC MONOETHANOLAMIDE", "inchikey": "XDJMWTMWHKGSEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)24-18-19(21)22/h2-18H2,1H3,(H2,21,22)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(N)=O"}, {"compound_id": 3195592, "pref_name": "DISODIUM 6-HYDROXY-5-[[2-HYDROXY-3-[(2-HYDROXYNAPHTHYL)AZO]-5-SULPHONATOPHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "VXQDQJNUUKARQY-UHFFFAOYSA-L", "inchi": "InChI=1/C26H18N4O9S2.2Na/c31-22-9-5-14-3-1-2-4-18(14)24(22)29-27-20-12-17(41(37,38)39)13-21(26(20)33)28-30-25-19-8-7-16(40(34,35)36)11-15(19)6-10-23(25)32;;/h1-13,31-33H,(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC(O)=C2N=NC3=CC(=CC(N=NC4=C(O)C=CC=5C=CC=CC54)=C3O)S(=O)(=O)[O-])=C1"}, {"compound_id": 3430563, "pref_name": "CHIRICANINE A", "inchikey": "LJFRYKIVTYCTIO-MDZDMXLPSA-N", "inchi": "InChI=1S/C19H20O2/c1-14(2)8-11-17-18(20)12-16(13-19(17)21)10-9-15-6-4-3-5-7-15/h3-10,12-13,20-21H,11H2,1-2H3/b10-9+", "smiles": "CC(=CCc1c(O)cc(\\C=C\\c2ccccc2)cc1O)C"}, {"compound_id": 3427254, "pref_name": "FLAVONOL", "inchikey": "HVQAJTFOCKOKIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H", "smiles": "OC1=C(Oc2ccccc2C1=O)c3ccccc3"}, {"compound_id": 3447577, "pref_name": "(E)-ETHYL 3-[(S)-1-PHENYLETHYLAMINO]-3-(4-NITROPHENYLAMINO)-2-CYANOACRYLATE", "inchikey": "BSRMWUGJATZJDM-HLAUDOPJSA-N", "inchi": "InChI=1S/C20H20N4O4/c1-3-28-20(25)18(13-21)19(22-14(2)15-7-5-4-6-8-15)23-16-9-11-17(12-10-16)24(26)27/h4-12,14,22-23H,3H2,1-2H3/b19-18+/t14-/m0/s1", "smiles": "CCOC(=O)\\C(=C(/N[C@@H](C)c1ccccc1)\\Nc2ccc(cc2)[N+](=O)[O-])\\C#N"}, {"compound_id": 3252625, "pref_name": "BENZYLDIMETHYLNONYLAMMONIUM CHLORIDE", "inchikey": "YCIAXEFELBZLQG-UHFFFAOYSA-M", "inchi": "InChI=1/C18H32N.ClH/c1-4-5-6-7-8-9-13-16-19(2,3)17-18-14-11-10-12-15-18;/h10-12,14-15H,4-9,13,16-17H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCCC"}, {"compound_id": 3241641, "pref_name": "4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-HEPTADECAFLUORO-1-PHENOXYUNDECAN-2-OL", "inchikey": "LXBFURBCWJWTTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F17O2/c18-10(19,6-8(35)7-36-9-4-2-1-3-5-9)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-5,8,35H,6-7H2", "smiles": "OC(COC1=CC=CC=C1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3212253, "pref_name": "(2-CHLORO-1-ETHOXYETHYL)BENZENE", "inchikey": "HYANGOOKKONSQK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13ClO/c1-2-12-10(8-11)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3", "smiles": "ClCC(OCC)C=1C=CC=CC1"}, {"compound_id": 3235463, "pref_name": "5-FLUORO-O-ANISALDEHYDE", "inchikey": "CRLDWFVRQNUUSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-5H,1H3", "smiles": "COc1ccc(F)cc1C=O"}, {"compound_id": 3226086, "pref_name": "OMACICLOVIR", "inchikey": "SCBFBAWJWLXVHS-ZCFIWIBFSA-N", "inchi": "InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)3-6(4-17)1-2-16/h5-6,16-17H,1-4H2,(H3,11,13,14,18)/t6-/m1/s1", "smiles": "NC1=NC(=O)c2ncn(C[C@H](CO)CCO)c2N1"}, {"compound_id": 3436495, "pref_name": "N'-(3((DIPHENYLAMINO)-METHYL)-2-ETHOXYBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "ZLBVWYYZOXKTOP-COEJQBHMSA-N", "inchi": "InChI=1S/C28H26N4O2/c1-2-34-27-23(20-30-31-28(33)22-16-18-29-19-17-22)10-9-11-24(27)21-32(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-20H,2,21H2,1H3,(H,31,33)/b30-20-", "smiles": "CCOc1c(CN(c2ccccc2)c3ccccc3)cccc1\\C=N/NC(=O)c4ccncc4"}, {"compound_id": 3219733, "pref_name": "C.I. PIGMENT VIOLET 23", "inchikey": "CGLVZFOCZLHKOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H22Cl2N4O2/c1-3-39-23-11-7-5-9-17(23)19-13-21-27(15-25(19)39)41-33-29(35)32-34(30(36)31(33)37-21)42-28-16-26-20(14-22(28)38-32)18-10-6-8-12-24(18)40(26)4-2/h5-16H,3-4H2,1-2H3", "smiles": "CCn1c2ccccc2c2cc3N=c4c(Cl)c5Oc6cc7n(CC)c8ccccc8c7cc6N=c5c(Cl)c4Oc3cc12"}, {"compound_id": 2324354, "pref_name": "DIATRIZOIC ACID", "inchikey": "YVPYQUNUQOZFHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)", "smiles": "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I"}, {"compound_id": 3460920, "pref_name": "YADANZIOSIDE L", "inchikey": "VQXORSYVERYBCU-VHHACQDSSA-N", "inchi": "InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(37)50-24-26-33-11-47-34(26,30(44)46-6)27(42)22(41)25(33)32(5)9-15(36)23(13(2)14(32)8-17(33)49-28(24)43)51-29-21(40)20(39)19(38)16(10-35)48-29/h7,14,16-17,19-22,24-27,29,35,38-42,45H,8-11H2,1-6H3/b12-7+/t14-,16+,17+,19+,20-,21+,22+,24+,25+,26+,27-,29-,32-,33+,34+/m0/s1", "smiles": "COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)\\C=C(/C)\\C(C)(C)O)[C@@H]24"}, {"compound_id": 3222234, "pref_name": "2-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]BENZOIC ACID", "inchikey": "JHMOLDMNRXZOMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N4O3/c1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24/h2-10,15H,1H3,(H,23,24)", "smiles": "O=C(O)C=1C=CC=CC1N=NC2C(=O)N(N=C2C)C=3C=CC=CC3"}, {"compound_id": 3214699, "pref_name": "SODIUM BIS(P-TERT-BUTYLPHENYL) PHOSPHATE", "inchikey": "SNAQARSCIHDMGI-UHFFFAOYSA-M", "inchi": "InChI=1/C20H27O4P.Na/c1-19(2,3)15-7-11-17(12-8-15)23-25(21,22)24-18-13-9-16(10-14-18)20(4,5)6;/h7-14H,1-6H3,(H,21,22);/q;+1/p-1", "smiles": "[Na+].CC(C)(C)c1ccc(OP(=O)([O-])Oc2ccc(cc2)C(C)(C)C)cc1"}, {"compound_id": 3448931, "pref_name": "5-BUTOXY-2-METHYL-2,3-DIHYDROBENZOFURAN", "inchikey": "VFKSMNWLUDOTFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-3-4-7-14-12-5-6-13-11(9-12)8-10(2)15-13/h5-6,9-10H,3-4,7-8H2,1-2H3", "smiles": "CCCCOc1ccc2OC(C)Cc2c1"}, {"compound_id": 3204964, "pref_name": "INDAN-4-AMINE", "inchikey": "RXTJLDXSGNEJIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c10-9-6-2-4-7-3-1-5-8(7)9/h2,4,6H,1,3,5,10H2", "smiles": "Nc1cccc2c1CCC2"}, {"compound_id": 3441334, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(PERFLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "PUOYQJCVAQKIPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClF5N4O3/c1-17(2,3)27-16(28)9(18)6(4-24-27)29-5-7-25-26-15(30-7)8-10(19)12(21)14(23)13(22)11(8)20/h4H,5H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3c(F)c(F)c(F)c(F)c3F"}, {"compound_id": 3245984, "pref_name": "4-AMINO-N-(4-AMINO-2,5-DIETHOXYPHENYL)BENZAMIDE", "inchikey": "NRCOFIYEWYNLRL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H21N3O3/c1-3-22-15-10-14(16(23-4-2)9-13(15)19)20-17(21)11-5-7-12(18)8-6-11/h5-10H,3-4,18-19H2,1-2H3,(H,20,21)", "smiles": "O=C(NC=1C=C(OCC)C(N)=CC1OCC)C2=CC=C(N)C=C2"}, {"compound_id": 3192882, "pref_name": "DIDESMETHYL SUMATRIPTAN", "inchikey": "MURZXKIEJFJMPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N3O2S/c1-15-7-10(4-5-13)11-6-9(2-3-12(11)15)8-18(14,16)17/h2-3,6-7H,4-5,8,13H2,1H3,(H2,14,16,17)", "smiles": "Cn1cc(CCN)c2cc(CS(=O)(=O)N)ccc12"}, {"compound_id": 3234493, "pref_name": "N-[2-[(2-CYANO-4-NITROPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]ACETAMIDE", "inchikey": "UZZRIEWLRMPYRP-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20N6O3/c1-4-24(5-2)15-6-9-18(19(11-15)21-13(3)26)23-22-17-8-7-16(25(27)28)10-14(17)12-20/h6-11H,4-5H2,1-3H3,(H,21,26)", "smiles": "N#CC1=CC(=CC=C1N=NC2=CC=C(C=C2NC(=O)C)N(CC)CC)[N+](=O)[O-]"}, {"compound_id": 3457780, "pref_name": "4-(1H-INDOL-3-YLAZO)-N-(2-METHOXY-PHENYL)-BENZAMIDE", "inchikey": "JMXYBTOZKUPYQP-QPLCGJKRSA-N", "inchi": "InChI=1S/C22H18N4O2/c1-28-21-9-5-4-8-19(21)24-22(27)15-10-12-16(13-11-15)25-26-20-14-23-18-7-3-2-6-17(18)20/h2-14,23H,1H3,(H,24,27)/b26-25-", "smiles": "COc1ccccc1NC(=O)c2ccc(cc2)N=Nc3c[nH]c4ccccc34"}, {"compound_id": 3262169, "pref_name": "BUTYL OCTYL PHTHALATE", "inchikey": "MURWRBWZIMXKGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30O4/c1-3-5-7-8-9-12-16-24-20(22)18-14-11-10-13-17(18)19(21)23-15-6-4-2/h10-11,13-14H,3-9,12,15-16H2,1-2H3", "smiles": "CCCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCC"}, {"compound_id": 3257115, "pref_name": "ETHYL HYDROGEN GLUTARATE", "inchikey": "MYMNBFURSYZQBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-2-11-7(10)5-3-4-6(8)9/h2-5H2,1H3,(H,8,9)", "smiles": "CCOC(=O)CCCC(=O)O"}, {"compound_id": 3209514, "pref_name": "3-CHLOROPROPIONITRILE", "inchikey": "GNHMRTZZNHZDDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2", "smiles": "ClCCC#N"}, {"compound_id": 3437334, "pref_name": "3-METHYL-2-(4'-METHYLPHENYL)BENZOPYRON-4-ONE", "inchikey": "CTPVCSURNBVSOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O2/c1-11-7-9-13(10-8-11)17-12(2)16(18)14-5-3-4-6-15(14)19-17/h3-10H,1-2H3", "smiles": "CC1=C(Oc2ccccc2C1=O)c3ccc(C)cc3"}, {"compound_id": 3196329, "pref_name": "1-BROMOHEXAHYDRO-2H-AZEPIN-2-ONE", "inchikey": "GJNCXCPHNRATIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10BrNO/c7-8-5-3-1-2-4-6(8)9/h1-5H2", "smiles": "O=C1N(Br)CCCCC1"}, {"compound_id": 3430307, "pref_name": "[2-(4-METHANESULFONYLPHENYL)-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]-(1-PHENYLETHYL)AMINE ", "inchikey": "CCZASVSAEXZSCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3O2S/c1-13(14-6-4-3-5-7-14)24-18-12-17(20(21,22)23)25-19(26-18)15-8-10-16(11-9-15)29(2,27)28/h3-13H,1-2H3,(H,24,25,26)", "smiles": "CC(Nc1cc(nc(n1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F)c3ccccc3"}, {"compound_id": 3443482, "pref_name": "7-METHOXY-3-METHYLCARBAZOLE", "inchikey": "LSJKTACHQLSTIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-9-3-6-13-12(7-9)11-5-4-10(16-2)8-14(11)15-13/h3-8,15H,1-2H3", "smiles": "COc1ccc2c(c1)[nH]c3ccc(C)cc23"}, {"compound_id": 2128738, "pref_name": "ZOSUQUIDAR TRIHYDROCHLORIDE", "inchikey": "ZPFVQKPWGDRLHL-WITOOOCMSA-N", "inchi": "InChI=1S/C32H31F2N3O2.3ClH/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27;;;/h1-14,21,29-31,38H,15-20H2;3*1H/t21-,29-,30+,31-;;;/m1.../s1", "smiles": "Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1"}, {"compound_id": 3220831, "pref_name": "3-BENZYL-1-DECYL-4,5-DIHYDRO-1H-IMIDAZOLIUM CHLORIDE", "inchikey": "YLYNHRUXTWGICK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H34N2.ClH/c1-2-3-4-5-6-7-8-12-15-21-16-17-22(19-21)18-20-13-10-9-11-14-20;/h9-11,13-14H,2-8,12,15-19H2,1H3;1H", "smiles": "[Cl-].C=1C=CC(=CC1)CN2CC[NH+](C2)CCCCCCCCCC"}, {"compound_id": 3251161, "pref_name": "9-METHYLBENZ(A)ANTHRACENE", "inchikey": "KYJPMPXTXCFCRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14/c1-13-6-7-15-12-19-16(11-17(15)10-13)9-8-14-4-2-3-5-18(14)19/h2-12H,1H3", "smiles": "CC1=CC2=C(C=C1)C=C1C(C=CC3=CC=CC=C13)=C2;Cc1ccc2cc3c(ccc4ccccc34)cc2c1"}, {"compound_id": 3245295, "pref_name": "ALPHA-D-CELLOBIOSE OCTAACETATE", "inchikey": "WOTQVEKSRLZRSX-UHFFFAOYSA-N", "inchi": "InChI=1/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3", "smiles": "O=C(OCC1OC(OC2C(OC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3253505, "pref_name": "N,N-DI-N-BUTYL-2-(1,2-DIHYDRO-3-HYDROXY-6-ISOPROPYL-2-QUINOLYLIDENE)-1,3-DIOXOINDAN-5-CARBOXAMIDE", "inchikey": "KOEKGGSKIRCMGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N2O4/c1-5-7-13-32(14-8-6-2)30(36)20-9-11-22-23(16-20)29(35)26(28(22)34)27-25(33)17-21-15-19(18(3)4)10-12-24(21)31-27/h9-12,15-18,31,33H,5-8,13-14H2,1-4H3", "smiles": "CCCCN(CCCC)C(=O)c1ccc2C(=O)C(C(=O)c2c1)=C1Nc2ccc(cc2C=C1O)C(C)C"}, {"compound_id": 3458282, "pref_name": "6,7,8,9-TETRAHYDRO-5-(3,4-DIMETHOXYPHENYL)-2-(4-DIMETHYLAMINOPHENYL)PYRIMIDO[4,5-B]QUINOLIN-4(3H,5H,10H)-ONE", "inchikey": "IPXQWCADFZORAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N4O3/c1-31(2)18-12-9-16(10-13-18)25-29-26-24(27(32)30-25)23(19-7-5-6-8-20(19)28-26)17-11-14-21(33-3)22(15-17)34-4/h9-15,23H,5-8H2,1-4H3,(H2,28,29,30,32)", "smiles": "COc1ccc(cc1OC)C2C3=C(CCCC3)NC4=C2C(=O)NC(=N4)c5ccc(cc5)N(C)C"}, {"compound_id": 3434871, "pref_name": "LATIFOLIN DIMETHYL ETHER", "inchikey": "URKKNZURNAPUAP-CYBMUJFWSA-N", "inchi": "InChI=1S/C19H22O4/c1-6-13(14-9-7-8-10-16(14)20-2)15-11-18(22-4)19(23-5)12-17(15)21-3/h6-13H,1H2,2-5H3/t13-/m1/s1", "smiles": "COc1cc(OC)c(cc1OC)[C@H](C=C)c2ccccc2OC"}, {"compound_id": 3245907, "pref_name": "AE 0592496 (O-ETHYL-S-PROPYLPHOSPHOROTHIOIC ACID)", "inchikey": "JHUCCRNKXWBDTO-UHFFFAOYSA-N", "smiles": "CCCSP(=O)(O)OCC"}, {"compound_id": 3436983, "pref_name": "2-AMINO-7,7-DIMETHYL-4-(2-(4-NITROPHENYL)-1H-INDOL-3-YL)-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "VLZPEPJNQVTSFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N4O4/c1-26(2)11-19(31)23-20(12-26)34-25(28)17(13-27)21(23)22-16-5-3-4-6-18(16)29-24(22)14-7-9-15(10-8-14)30(32)33/h3-10,21,29H,11-12,28H2,1-2H3", "smiles": "CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C2c3c([nH]c4ccccc34)c5ccc(cc5)[N+](=O)[O-])N"}, {"compound_id": 3451971, "pref_name": "N-(4-ETHOXYPHENYL)-2-(4-METHYLPENTAN-2-YLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "KEBJUNSBZHQIES-SFQUDFHCSA-N", "inchi": "InChI=1S/C15H23N3O2/c1-5-20-14-8-6-13(7-9-14)16-15(19)18-17-12(4)10-11(2)3/h6-9,11H,5,10H2,1-4H3,(H2,16,18,19)/b17-12+", "smiles": "CCOc1ccc(NC(=O)N\\N=C(/C)\\CC(C)C)cc1"}, {"compound_id": 3447933, "pref_name": "N-ACETYL-3-TERT-BUTYL-4-CHLORO-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "OYGXYSMRUFLLDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34ClN3O4/c1-8-31-13-11-18-9-10-19(16(2)15-18)32-14-12-28(17(3)29)23(30)21-20(25)22(24(4,5)6)26-27(21)7/h9-10,15H,8,11-14H2,1-7H3", "smiles": "CCOCCc1ccc(OCCN(C(=O)C)C(=O)c2c(Cl)c(nn2C)C(C)(C)C)c(C)c1"}, {"compound_id": 3427497, "pref_name": "N-(4-CYANOPHENYLCARBAMOTHIOYL)-2-(2,4-DICHLOROPHENYL)ACETIMIDAMIDE ", "inchikey": "BGUQTTNCBWZLQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N4S/c17-12-4-3-11(14(18)8-12)7-15(20)22-16(23)21-13-5-1-10(9-19)2-6-13/h1-6,8H,7H2,(H3,20,21,22,23)", "smiles": "Clc1ccc(CC(=N)NC(=S)Nc2ccc(cc2)C#N)c(Cl)c1"}, {"compound_id": 3212478, "pref_name": "(4E)-4-{[4-(DIETHYLAMINO)-2-ETHOXYPHENYL]IMINO}-1-OXO-N-PROPYL-1,4-DIHYDRONAPHTHALENE-2-CARBOXAMIDE", "inchikey": "MHSZVBOHIAAPSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N3O3/c1-5-15-27-26(31)21-17-23(19-11-9-10-12-20(19)25(21)30)28-22-14-13-18(29(6-2)7-3)16-24(22)32-8-4/h9-14,16-17H,5-8,15H2,1-4H3,(H,27,31)", "smiles": "CCCNC(=O)C1=CC(=Nc2ccc(cc2OCC)N(CC)CC)c2ccccc2C1=O"}, {"compound_id": 3438647, "pref_name": "6-CHLORO-N2,N4-BIS(4-FLUOROPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "SODGCBNUEYHQNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClF2N5/c16-13-21-14(19-11-5-1-9(17)2-6-11)23-15(22-13)20-12-7-3-10(18)4-8-12/h1-8H,(H2,19,20,21,22,23)", "smiles": "Fc1ccc(Nc2nc(Cl)nc(Nc3ccc(F)cc3)n2)cc1"}, {"compound_id": 3459041, "pref_name": "2'-METHYLBENZALDEHYDE-THIOSEMICARBAZONE", "inchikey": "HFJJVDKBEWNQLV-WDZFZDKYSA-N", "inchi": "InChI=1S/C9H11N3S/c1-7-4-2-3-5-8(7)6-11-12-9(10)13/h2-6H,1H3,(H3,10,12,13)/b11-6-", "smiles": "Cc1ccccc1\\C=N/NC(=S)N"}, {"compound_id": 3456833, "pref_name": "5-(4-CHLORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "IFEFSUZKBHBCKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClNO2PS/c1-12-14(15)11-6-9(13-14)7-2-4-8(10)5-3-7/h2-5,9H,6H2,1H3,(H,11,15)", "smiles": "COP1(=S)NCC(O1)c2ccc(Cl)cc2"}, {"compound_id": 3453890, "pref_name": "1-BENZYL-2-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "UMPADWCAGUMCEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2/c17-15-8-6-14(7-9-15)16-18-10-11-19(16)12-13-4-2-1-3-5-13/h1-9H,10-12H2", "smiles": "Clc1ccc(cc1)C2=NCCN2Cc3ccccc3"}, {"compound_id": 3432506, "pref_name": "(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHANOL ", "inchikey": "OBENDWOJIFFDLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O/c1-5-3-6(2)8(4-9)7-5/h3,9H,4H2,1-2H3", "smiles": "Cc1cc(C)n(CO)n1"}, {"compound_id": 2322306, "pref_name": "TT-301", "inchikey": "ZPJGUEPHFXPAQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N7/c1-2-5-19(6-3-1)21-17-20(18-7-11-24-12-8-18)22(28-27-21)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2", "smiles": "c1ccc(-c2cc(-c3ccncc3)c(N3CCN(c4ncccn4)CC3)nn2)cc1"}, {"compound_id": 3223850, "pref_name": "2,4,6-TRIBROMORESORCINOL", "inchikey": "YADZSMVDNYXOOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Br3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H", "smiles": "Oc1c(Br)c(O)c(Br)cc1Br"}, {"compound_id": 2125836, "pref_name": "ARGININE", "inchikey": "ODKSFYDXXFIFQN-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1", "smiles": "N=C(N)NCCC[C@H](N)C(=O)O"}, {"compound_id": 3216633, "pref_name": "SULFAZECIN", "inchikey": "MOBOUQJWGBVNCR-NQYJQULFSA-N", "inchi": "InChI=1S/C12H20N4O9S/c1-6(14-8(17)4-3-7(13)10(19)20)9(18)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,22,23,24)/t6-,7-,12-/m1/s1", "smiles": "C[C@H](C(=O)N[C@]1(CN(C1=O)S(=O)(=O)O)OC)NC(=O)CC[C@H](C(=O)O)N"}, {"compound_id": 3244227, "pref_name": "SODIUM [[4-[(4-HYDROXYPHENYL)AZO]-5-METHOXY-2-METHYLPHENYL]AZO]-4-BENZENESULPHONATE", "inchikey": "SWGDCCBVZPMYRH-UHFFFAOYSA-M", "inchi": "InChI=1/C20H18N4O5S.Na/c1-13-11-19(24-22-14-3-7-16(25)8-4-14)20(29-2)12-18(13)23-21-15-5-9-17(10-6-15)30(26,27)28;/h3-12,25H,1-2H3,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(OC)C(N=NC3=CC=C(O)C=C3)=CC2C)C=C1"}, {"compound_id": 3436492, "pref_name": "N'-(3-((DIETHYLAMINO)METHYL)-2-ETHOXYBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "BZDRIPVYMWXTFS-HMAPJEAMSA-N", "inchi": "InChI=1S/C20H26N4O2/c1-4-24(5-2)15-18-9-7-8-17(19(18)26-6-3)14-22-23-20(25)16-10-12-21-13-11-16/h7-14H,4-6,15H2,1-3H3,(H,23,25)/b22-14-", "smiles": "CCOc1c(CN(CC)CC)cccc1\\C=N/NC(=O)c2ccncc2"}, {"compound_id": 3237972, "pref_name": "PHENOL, 2,4-BIS[(DODECYLTHIO)METHYL]-6-METHYL-", "inchikey": "VTFXHGBOGGGYDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H60OS2/c1-4-6-8-10-12-14-16-18-20-22-24-35-28-31-26-30(3)33(34)32(27-31)29-36-25-23-21-19-17-15-13-11-9-7-5-2/h26-27,34H,4-25,28-29H2,1-3H3", "smiles": "CCCCCCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCCCCCC)c1"}, {"compound_id": 3449571, "pref_name": "2,2-DIBROMO-1-ETHOXY-(2',4'-DICHLORO)STYRENE", "inchikey": "BBRPVQUXUWSQMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Br2Cl2O/c1-2-15-9(10(11)12)7-4-3-6(13)5-8(7)14/h3-5H,2H2,1H3", "smiles": "CCOC(=C(Br)Br)c1ccc(Cl)cc1Cl"}, {"compound_id": 3252875, "pref_name": "EICOSANOIC ACID, EICOSYL ESTER", "inchikey": "VJFBRZCPEBSUHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3227429, "pref_name": "1,3-BENZENEDICARBOXYLIC ACID, 5-CHLORO-", "inchikey": "PLPFTLXIQQYOMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5ClO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)", "smiles": "OC(=O)c1cc(cc(Cl)c1)C(=O)O"}, {"compound_id": 3241300, "pref_name": "ROLICYPRINE", "inchikey": "UGSLDMJXBQKDCT-WOPDTQHZSA-N", "inchi": "InChI=1S/C14H16N2O2/c17-13-7-6-11(15-13)14(18)16-12-8-10(12)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,17)(H,16,18)/t10-,11+,12+/m1/s1", "smiles": "O=C(N[C@H]1C[C@@H]1C1=CC=CC=C1)[C@@H]1CCC(=O)N1"}, {"compound_id": 3201971, "pref_name": "2-ETHYL-2-[[[[(3-ISOCYANATO-4-METHYLPHENYL)AMINO]CARBONYL]OXY]METHYL]PROPYLENE (3-ISOCYANATO-4-METHYLPHENYL)CARBAMATE", "inchikey": "XHLFUMPVVXAFKO-UHFFFAOYSA-N", "inchi": "InChI=1/C33H32N6O9/c1-5-33(15-46-30(43)37-24-9-6-21(2)27(12-24)34-18-40,16-47-31(44)38-25-10-7-22(3)28(13-25)35-19-41)17-48-32(45)39-26-11-8-23(4)29(14-26)36-20-42/h6-14H,5,15-17H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)", "smiles": "O=C=NC1=CC(=CC=C1C)NC(=O)OCC(COC(=O)NC2=CC=C(C(N=C=O)=C2)C)(COC(=O)NC3=CC=C(C(N=C=O)=C3)C)CC"}, {"compound_id": 3454595, "pref_name": "(E)-4-CHLORO-N-(2-METHYL-3-(4-NITROPHENYL)-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "PFEIEZDKZFBXKF-BMRADRMJSA-N", "inchi": "InChI=1S/C15H11ClN4O2S/c1-19-14(10-2-8-13(9-3-10)20(21)22)18-15(23-19)17-12-6-4-11(16)5-7-12/h2-9H,1H3/b17-15+", "smiles": "CN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3238896, "pref_name": "REL-(3AR,6E,10R,11AS)-3A,4,5,8,9,10,11,11A-OCTAHYDRO-9-HYDROXY-3,6,10-TRIMETHYLCYCLODECA[B]FURAN-2(3H)-ONE (HYDROXYPELENOLIDE)", "inchikey": "LAOQYXNUSDEVJK-OIWGWEPPSA-N", "inchi": "InChI=1S/C15H24O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,10-14,16H,4,6-8H2,1-3H3/b9-5+/t10-,11?,12-,13?,14+/m0/s1", "smiles": "C[C@H]1C[C@@H]2[C@@H](CC/C(=C/C[C@H]1O)/C)[C@H](C(=O)O2)C"}, {"compound_id": 3215027, "pref_name": "3-PENTENOIC ACID, 2-METHYL-, HEXYL ESTER, (E)-", "inchikey": "BSKRYZBCMPUFRS-WEVVVXLNSA-N", "inchi": "InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5+", "smiles": "CCCCCCOC(=O)C(C)C=CC"}, {"compound_id": 3458267, "pref_name": "2-(4-NITROBENZYLIDENE)-N-[3-(PYRIDIN-4-YL)-5-SULFANYL-4H-1,2,4-TRIAZOL-4YL]HYDRAZINE CARBOTHIOAMIDE", "inchikey": "VJZQGOOCSPVHIW-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H12N8O2S2/c24-23(25)12-3-1-10(2-4-12)9-17-19-14(26)21-22-13(18-20-15(22)27)11-5-7-16-8-6-11/h1-9H,(H,20,27)(H2,19,21,26)/b17-9+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\NC(=S)Nn2c(S)nnc2c3ccncc3)cc1"}, {"compound_id": 3254849, "pref_name": "C10 ALKYLAMINO[ETHYL] SULFOSUCCINATE", "inchikey": "ITMZCFCXFMLPQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H29NO5S/c1-3-5-6-7-8-9-10-11-12-17-15(18)13(4-2)14(16(17)19)23(20,21)22/h13-14H,3-12H2,1-2H3,(H,20,21,22)", "smiles": "O=C1N(CCCCCCCCCC)C(C(C1CC)S(=O)(O)=O)=O"}, {"compound_id": 3434351, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-(2-FLUORO-4-METHYLPHENYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "NHDFZADPCXLXPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20ClFN6O3/c1-16-4-6-18(19(28)11-16)24-26(14-29,15-30)22(20-3-2-10-37-20)23(34(35)36)25-32(8-9-33(24)25)13-17-5-7-21(27)31-12-17/h2-7,10-12,22,24H,8-9,13H2,1H3", "smiles": "Cc1ccc(C2N3CCN(Cc4ccc(Cl)nc4)C3=C(C(c5occc5)C2(C#N)C#N)[N+](=O)[O-])c(F)c1"}, {"compound_id": 3195241, "pref_name": "1,5-BIS(2-HYDROXYPHENYL)PENTA-1,4-DIEN-3-ONE", "inchikey": "YNVAHBUBGBLIEY-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14O3/c18-15(11-9-13-5-1-3-7-16(13)19)12-10-14-6-2-4-8-17(14)20/h1-12,19-20H", "smiles": "O=C(C=CC=1C=CC=CC1O)C=CC=2C=CC=CC2O"}, {"compound_id": 3250835, "pref_name": "DIETHYL ISOPROPYLIDENEMALONATE", "inchikey": "WEISAZNMMVPNTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h5-6H2,1-4H3", "smiles": "CCOC(=O)C(=C(C)C)C(=O)OCC"}, {"compound_id": 3199749, "pref_name": "EUROPATE(1-),TETRAKIS(4,4,4-TRIFLUORO-1-PHENYL-1,3-BUTANEDIONATO-O,O')-, HYDROGEN, COMPD. WITH N-METHYLMETHANAMINE (1:1)", "inchikey": "IJSKSXONISPXJT-MZHNTKRMSA-O", "inchi": "InChI=1S/4C10H7F3O2.C2H7N.Eu/c4*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;1-3-2;/h4*1-6,15H;3H,1-2H3;/p+1/b4*9-6-;;", "smiles": "[H+].CNC.C1=CC=C(C=C1)C(=O)/C=C(O)/C(F)(F)F.C1=CC=C(C=C1)C(=O)/C=C(O)/C(F)(F)F.C1=CC=C(C=C1)C(=O)/C=C(O)/C(F)(F)F.C1=CC=C(C=C1)C(=O)/C=C(O)/C(F)(F)F.[Eu]"}, {"compound_id": 3219031, "pref_name": "N-OCTYL-D-GLUCONAMIDE", "inchikey": "KTMBZDQOFPBYBL-FVCCEPFGSA-N", "inchi": "InChI=1/C14H29NO6/c1-2-3-4-5-6-7-8-15-14(21)13(20)12(19)11(18)10(17)9-16/h10-13,16-20H,2-9H2,1H3,(H,15,21)", "smiles": "O=C(NCCCCCCCC)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3436781, "pref_name": "7-(3,4-DIMETHOXYBENZYLIDENE)-3-(3,4-DIMETHOXYPHENYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOLE", "inchikey": "WVWOLURZQILOEV-FOWTUZBSSA-N", "inchi": "InChI=1S/C24H28N2O4/c1-27-19-10-8-15(13-21(19)29-3)12-16-6-5-7-18-23(16)25-26-24(18)17-9-11-20(28-2)22(14-17)30-4/h8-14,18,24,26H,5-7H2,1-4H3/b16-12+", "smiles": "COc1ccc(\\C=C\\2/CCCC3C(NN=C23)c4ccc(OC)c(OC)c4)cc1OC"}, {"compound_id": 3207008, "pref_name": "2-[2-[[4-CHLORO-3-[[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]AMINO]-2-OXOETHYL]ISOICOSENOIC ACID", "inchikey": "YATOPWSWDHHXFS-ONEGZZNKSA-N", "inchi": "InChI=1S/C37H48Cl4N4O4/c1-25(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26(37(48)49)20-34(46)42-28-18-19-29(39)32(23-28)43-33-24-35(47)45(44-33)36-30(40)21-27(38)22-31(36)41/h3-4,18-19,21-23,25-26H,5-17,20,24H2,1-2H3,(H,42,46)(H,43,44)(H,48,49)/b4-3+", "smiles": "CC(C)CCCCCC/C=C/CCCCCCCC(CC(=O)Nc1ccc(Cl)c(NC2=NN(C(=O)C2)c3c(Cl)cc(Cl)cc3Cl)c1)C(O)=O"}, {"compound_id": 3448204, "pref_name": "2,2-DICHLORO-N-(1-(4-CHLOROTHIOPHEN-2-YL)ETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "IGNIAVOVZBPQHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl3NOS/c1-4-12(8(3)13(12,15)16)11(18)17-7(2)10-5-9(14)6-19-10/h5-8H,4H2,1-3H3,(H,17,18)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c2cc(Cl)cs2"}, {"compound_id": 3432273, "pref_name": "HYDROCINNAMYL ALCOHOL", "inchikey": "VAJVDSVGBWFCLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2", "smiles": "OCCCc1ccccc1"}, {"compound_id": 3209137, "pref_name": "N,N'-DIBUTYLHEXANE-1,6-DIAMINE", "inchikey": "VZRUGPJUVWRHKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H3", "smiles": "CCCCNCCCCCCNCCCC"}, {"compound_id": 3438365, "pref_name": "(E)ETHYL 2-AMINO-4-(4-BROMOPHENYL)-9-(4-CHLOROSTYRYL)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBOXYLATE", "inchikey": "YDYOGFZTTMCBPG-LHHJGKSTSA-N", "inchi": "InChI=1S/C29H22BrClN2O3/c1-2-35-29(34)25-24(18-6-10-20(30)11-7-18)23-16-9-19-8-15-22(33-26(19)27(23)36-28(25)32)14-5-17-3-12-21(31)13-4-17/h3-16,24H,2,32H2,1H3/b14-5+", "smiles": "CCOC(=O)C1=C(N)Oc2c(ccc3ccc(\\C=C\\c4ccc(Cl)cc4)nc23)C1c5ccc(Br)cc5"}, {"compound_id": 3225462, "pref_name": "3-FURANOL, TETRAHYDRO-", "inchikey": "XDPCNPCKDGQBAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c5-4-1-2-6-3-4/h4-5H,1-3H2", "smiles": "OC1CCOC1"}, {"compound_id": 3214371, "pref_name": "2-METHYLUNDECANE-2-THIOL", "inchikey": "FRQQKWGDKVGLFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26S/c1-4-5-6-7-8-9-10-11-12(2,3)13/h13H,4-11H2,1-3H3", "smiles": "CCCCCCCCCC(C)(C)S"}, {"compound_id": 3435093, "pref_name": "S-METHYL 3-(3-INDOLYL)PROPYLDITHIOCARBONATE", "inchikey": "NUZDWEJOUAPHSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NOS2/c1-17-13(16)15-8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3", "smiles": "CSC(=S)OCCCc1c[nH]c2ccccc12"}, {"compound_id": 3248467, "pref_name": "R-TETRAHYDROPAPAVERINE", "inchikey": "YXWQTVWJNHKSCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3", "smiles": "COc1ccc(CC2NCCc3cc(OC)c(OC)cc23)cc1OC"}, {"compound_id": 3254289, "pref_name": "3-HYDROXYMETHYL-2,5-DIMETHYLPHENYL METHYLCARBAMATE", "inchikey": "PLIDENDWVBYBNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c1-7-4-9(6-13)8(2)10(5-7)15-11(14)12-3/h4-5,13H,6H2,1-3H3,(H,12,14)", "smiles": "CNC(=O)Oc1cc(C)cc(CO)c1C"}, {"compound_id": 3449888, "pref_name": "RAC-(Z)-2-METHOXY-2-(2-((1-(4-METHOXYPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-N-METHYLACETAMIDE", "inchikey": "WJVYVMZLTLLBOJ-HMAPJEAMSA-N", "inchi": "InChI=1S/C20H24N2O4/c1-14(15-9-11-17(24-3)12-10-15)22-26-13-16-7-5-6-8-18(16)19(25-4)20(23)21-2/h5-12,19H,13H2,1-4H3,(H,21,23)/b22-14-", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(\\C)/c2ccc(OC)cc2"}, {"compound_id": 3203645, "pref_name": "LAMIVUDINE ACID", "inchikey": "PIIRVEZNDVLYQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)", "smiles": "Nc1ccn(C2CSC(O2)C(O)=O)c(=O)n1"}, {"compound_id": 3262376, "pref_name": "1,3,5-TRIAZINE-2,4,6-TRIAMINE, N,N',N''-TRIPHENYL-", "inchikey": "GGHBKCSNURXPNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N6/c1-4-10-16(11-5-1)22-19-25-20(23-17-12-6-2-7-13-17)27-21(26-19)24-18-14-8-3-9-15-18/h1-15H,(H3,22,23,24,25,26,27)", "smiles": "N(c1ccccc1)c1nc(Nc2ccccc2)nc(Nc2ccccc2)n1"}, {"compound_id": 3238802, "pref_name": "TRIDEC-12-EN-2-ONE", "inchikey": "UYCZPLKICNDOCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3H,1,4-12H2,2H3", "smiles": "CC(=O)CCCCCCCCCC=C"}, {"compound_id": 3230622, "pref_name": "2-((3-((1-OXOALLYL)OXY)-2,2-BIS(((1-OXOALLYL)OXY)METHYL)PROPOXY)METHYL)-2-((1-OXOPROPOXY)METHYL)-1,3-PROPANEDIYL DIACRYLATE", "inchikey": "HIVQCJOGAHNXBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H36O13/c1-7-21(29)36-15-27(16-37-22(30)8-2,17-38-23(31)9-3)13-35-14-28(18-39-24(32)10-4,19-40-25(33)11-5)20-41-26(34)12-6/h7-11H,1-5,12-20H2,6H3", "smiles": "CCC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3456191, "pref_name": "3-CHLOROPHENYL DIMETHYLCARBAMATE", "inchikey": "BLJYGSCKXITQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO2/c1-11(2)9(12)13-8-5-3-4-7(10)6-8/h3-6H,1-2H3", "smiles": "CN(C)C(=O)Oc1cccc(Cl)c1"}, {"compound_id": 3203209, "pref_name": "OCTADECANAMIDE, N-[2-[(AMINOCARBONYL)(2-HYDROXYETHYL)AMINO]ETHYL]-", "inchikey": "DHUMLDQZOQCRKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)25-18-19-26(20-21-27)23(24)29/h27H,2-21H2,1H3,(H2,24,29)(H,25,28)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCN(CCO)C(=O)N"}, {"compound_id": 3255268, "pref_name": "(4-BUTOXYPHENOXY)ACETIC ACID", "inchikey": "CKROMSAARMUYAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-2-3-8-15-10-4-6-11(7-5-10)16-9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)", "smiles": "CCCCOc1ccc(OCC(=O)O)cc1"}, {"compound_id": 2318849, "pref_name": "TC-2216", "inchikey": "NXIPMBQVNTWEEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N3/c1-3-11(9-13-6-1)15-8-5-12(10-15)4-2-7-14-12/h1,3,6,9,14H,2,4-5,7-8,10H2", "smiles": "c1cncc(N2CCC3(CCCN3)C2)c1"}, {"compound_id": 3435030, "pref_name": "(+/-)-1,1,3-TRIMETHYL-2-NITRO-3-(TETRAHYDRO-3-FURYL-METHYL)GUANIDINE ", "inchikey": "HKAFLLDBCZBQQM-MDZDMXLPSA-N", "inchi": "InChI=1S/C9H18N4O3/c1-11(2)9(10-13(14)15)12(3)6-8-4-5-16-7-8/h8H,4-7H2,1-3H3/b10-9+", "smiles": "CN(C)\\C(=N/[N+](=O)[O-])\\N(C)CC1CCOC1"}, {"compound_id": 3446797, "pref_name": "DIMETHYL [6-(2-PHENYL-ETHYL)-2-OXO-2H-PYRAN-4-YL]PHOSPHOROTHIONATE", "inchikey": "NSCKORIYXPZIOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17O5PS/c1-17-21(22,18-2)20-14-10-13(19-15(16)11-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3", "smiles": "COP(=S)(OC)OC1=CC(=O)OC(=C1)CCc2ccccc2"}, {"compound_id": 3458443, "pref_name": "N'-[1-PHENYLETHYLIDENE]PIPERAZINE-1-CARBOTHIOHYDRAZIDE", "inchikey": "CRJANVQHCNJKRY-PTNGSMBKSA-N", "inchi": "InChI=1S/C13H18N4S/c1-11(12-5-3-2-4-6-12)15-16-13(18)17-9-7-14-8-10-17/h2-6,14H,7-10H2,1H3,(H,16,18)/b15-11-", "smiles": "C\\C(=N\\NC(=S)N1CCNCC1)\\c2ccccc2"}, {"compound_id": 3440577, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(3,5-DIMETHYL-4-(4-(TRIFLUOROMETHYL)PHENYL)THIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "NTUJBMYIMRWIQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClF4N3S/c1-11-17(13-7-9-14(10-8-13)22(25,26)27)12(2)31-19(11)21-28-20(29-30(21)3)18-15(23)5-4-6-16(18)24/h4-10H,1-3H3", "smiles": "Cc1sc(c(C)c1c2ccc(cc2)C(F)(F)F)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3212961, "pref_name": "D-GLUCITOL HEXAKIS(DIHYDROGEN PHOSPHATE)", "inchikey": "GPTYWYWIIFHSHG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H20O24P6/c7-31(8,9)25-1-3(27-33(13,14)15)5(29-35(19,20)21)6(30-36(22,23)24)4(28-34(16,17)18)2-26-32(10,11)12/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)", "smiles": "O=P(O)(O)OCC(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)COP(=O)(O)O"}, {"compound_id": 3433698, "pref_name": "N-(1-(1-BENZOYL-2-TERT-BUTYL-2-(4-METHOXYBENZOYL)HYDRAZINYLTHIO)-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "APPNJENDJRFKCY-QVTSOHHYSA-N", "inchi": "InChI=1S/C28H30ClN7O5S/c1-28(2,3)34(25(37)22-11-13-23(41-4)14-12-22)35(26(38)21-8-6-5-7-9-21)42-33-17-16-32(27(33)31-36(39)40)19-20-10-15-24(29)30-18-20/h5-15,18H,16-17,19H2,1-4H3/b31-27-", "smiles": "COc1ccc(cc1)C(=O)N(N(SN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])C(=O)c4ccccc4)C(C)(C)C"}, {"compound_id": 3218072, "pref_name": "2,4-DINITRO-3-PHENYL-L-ALANINE", "inchikey": "LLVUHQYJZJUDAM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9N3O6/c10-7(9(13)14)3-5-1-2-6(11(15)16)4-8(5)12(17)18/h1-2,4,7H,3,10H2,(H,13,14)", "smiles": "O=C(O)C(N)CC1=CC=C(C=C1N(=O)=O)N(=O)=O"}, {"compound_id": 3444130, "pref_name": "2,3,8-TRIHYDROXY-7-METHOXYCHROMENO[5,4,3-CDE]CHROMENE-5,10-DIONE", "inchikey": "HJDSQISQUWFNIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8O8/c1-21-7-3-5-9-8-4(14(19)23-13(9)11(7)18)2-6(16)10(17)12(8)22-15(5)20/h2-3,16-18H,1H3", "smiles": "COc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34"}, {"compound_id": 3250534, "pref_name": "BENZENESULFONAMIDE, N,N-DIBUTYL-4-CHLORO-", "inchikey": "CLVOYFRAZKMSPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22ClNO2S/c1-3-5-11-16(12-6-4-2)19(17,18)14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3", "smiles": "CCCCN(CCCC)[S](=O)(=O)c1ccc(Cl)cc1"}, {"compound_id": 3452587, "pref_name": "10-(1-ALLYL-6-CHLORO-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3-METHYL-7,8-DIHYDROPYRANO[4,3-B]CHROMENE-1,9(6H,10H)-DIONE", "inchikey": "OFKSSKGEUDSEOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20ClNO5/c1-3-9-27-17-8-7-15(26)11-14(17)12-16(24(27)29)21-22-18(28)5-4-6-19(22)32-20-10-13(2)31-25(30)23(20)21/h3,7-8,10-12,21H,1,4-6,9H2,2H3", "smiles": "CC1=CC2=C(C(C3=Cc4cc(Cl)ccc4N(CC=C)C3=O)C5=C(CCCC5=O)O2)C(=O)O1"}, {"compound_id": 3235550, "pref_name": "2,5-FURANDIONE, POLYMER WITH 1-TETRADECENE", "inchikey": "UNRSNCKZHFVYJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28.C4H2O3/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;5-3-1-2-4(6)7-3/h3H,1,4-14H2,2H3;1-2H", "smiles": "O=C1OC(=O)C=C1.CCCCCCCCCCCCC=C"}, {"compound_id": 3203560, "pref_name": "5,6-DIACETOXY-L-ASCORBIC ACID", "inchikey": "ZKNBGGQFSSARJS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O8/c1-4(11)16-3-6(17-5(2)12)9-7(13)8(14)10(15)18-9/h6,9,13-14H,3H2,1-2H3", "smiles": "O=C1OC(C(O)=C1O)C(OC(=O)C)COC(=O)C"}, {"compound_id": 3227903, "pref_name": "5-METHOXY-2-MERCAPTOBENZIMIDAZOLE", "inchikey": "KOFBRZWVWJCLGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12)", "smiles": "COc1ccc2[nH]c(=S)[nH]c2c1"}, {"compound_id": 3439057, "pref_name": "3-(4-METHOXY-PHENYLCARBAMOYL)-1-[(P-TOLYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "HWEIGJDRGLLCBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O3.ClH/c1-16-5-7-18(8-6-16)23-21(26)15-25-13-3-4-17(14-25)22(27)24-19-9-11-20(28-2)12-10-19;/h3-14H,15H2,1-2H3,(H-,23,24,26,27);1H", "smiles": "[Cl-].COc1ccc(NC(=O)c2ccc[n+](CC(=O)Nc3ccc(C)cc3)c2)cc1"}, {"compound_id": 2124734, "pref_name": "NAPHAZOLINE HYDROCHLORIDE", "inchikey": "DJDFFEBSKJCGHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2.ClH/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;/h1-7H,8-10H2,(H,15,16);1H", "smiles": "Cl.c1ccc2c(CC3=NCCN3)cccc2c1"}, {"compound_id": 3213757, "pref_name": "BROMOMETHYL 4-METHOXYPHENYL KETONE", "inchikey": "XQJAHBHCLXUGEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3", "smiles": "COc1ccc(cc1)C(=O)CBr"}, {"compound_id": 3215522, "pref_name": "SODIUM METABORATE", "inchikey": "NVIFVTYDZMXWGX-UHFFFAOYSA-N", "inchi": "InChI=1/BO2.Na/c2-1-3;/q-1;+1", "smiles": "[Na+].[O-]B=O"}, {"compound_id": 3240734, "pref_name": "(L)-ALPHA-TERPINEOL", "inchikey": "WUOACPNHFRMFPN-SECBINFHSA-N", "inchi": "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1", "smiles": "CC1=CC[C@H](CC1)C(C)(C)O"}, {"compound_id": 3449123, "pref_name": "3-PHENYLPROPYL PHENYLTHIOMETHYLCARBAMATE", "inchikey": "GJZVINGQHLORAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO2S/c19-17(18-14-21-16-11-5-2-6-12-16)20-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12H,7,10,13-14H2,(H,18,19)", "smiles": "O=C(NCSc1ccccc1)OCCCc2ccccc2"}, {"compound_id": 3122852, "pref_name": "CYCLO(PROLYLGLYCYL)", "inchikey": "OWOHLURDBZHNGG-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1", "smiles": "O=C1NCC(=O)N2CCC[C@@H]12"}, {"compound_id": 3225491, "pref_name": "4-ETHOXYPENT-3-EN-2-ONE", "inchikey": "QYEVFNRONKBUNY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-4-9-7(3)5-6(2)8/h5H,4H2,1-3H3", "smiles": "O=C(C=C(OCC)C)C"}, {"compound_id": 3235443, "pref_name": "1,4-DICHLOROBUTAN-2-OL", "inchikey": "CKNNDWZSFAPUJS-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Cl2O/c5-2-1-4(7)3-6/h4,7H,1-3H2", "smiles": "ClCCC(O)CCl"}, {"compound_id": 3248786, "pref_name": "4-HYDROXY-4-(3-HYDROXY-1-BUTENYL)-3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-ONE", "inchikey": "KPQMCAKZRXOZLB-KOIHBYQTSA-N", "inchi": "InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1", "smiles": "C[C@@H](O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C"}, {"compound_id": 3199991, "pref_name": "METABOLITE MET-42 OF PENTHOXAMID", "inchikey": "GYARHYFRNLPDTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO5S/c1-4-22-11-10-17(15(18)12-23(19,20)21)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3,(H,19,20,21)", "smiles": "CCOCCN(C(=O)CS(O)(=O)=O)C(=C(C)C)c1ccccc1"}, {"compound_id": 3240426, "pref_name": "C18-ALKYL 4 ETHYL SULFATE", "inchikey": "JBWQKXLCLDLKAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-19-20-31-21-22-32-23-24-33-25-26-34-35(27,28)29/h2-26H2,1H3,(H,27,28,29)", "smiles": "OS(OCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC)(=O)=O"}, {"compound_id": 3426819, "pref_name": "PYRROLIDINE", "inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2", "smiles": "C1CCNC1"}, {"compound_id": 3239036, "pref_name": "BUZEPIDE METIODIDE", "inchikey": "HDGFUOKLIQJQCS-UHFFFAOYSA-O", "inchi": "InChI=1S/C23H30N2O/c1-25(17-10-2-3-11-18-25)19-16-23(22(24)26,20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-9,12-15H,2-3,10-11,16-19H2,1H3,(H-,24,26)/p+1", "smiles": "[I-].C[N+]1(CCCCCC1)CCC(C(N)=O)(c2ccccc2)c3ccccc3"}, {"compound_id": 3258352, "pref_name": "6-BROMO-1H-INDOLE", "inchikey": "MAWGHOPSCKCTPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H", "smiles": "Brc1ccc2cc[nH]c2c1"}, {"compound_id": 3240871, "pref_name": "5-[[4-(3,4-DIHYDRO-4-OXO-2-QUINAZOLINYL)PHENYL]AZO]-2,6-DIHYDROXY-4-METHYLNICOTINONITRILE", "inchikey": "YPICLNDUWOLQPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H14N6O3/c1-11-15(10-22)20(29)25-21(30)17(11)27-26-13-8-6-12(7-9-13)18-23-16-5-3-2-4-14(16)19(28)24-18/h2-9H,1H3,(H,23,24,28)(H2,25,29,30)", "smiles": "N#CC1=C(O)N=C(O)C(N=NC=2C=CC(=CC2)C3=NC=4C=CC=CC4C(=O)N3)=C1C"}, {"compound_id": 3427683, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-M-TOLYL-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "GPZUZXGXTKUFKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N7O/c1-3-4-12-25-30-34(22-9-7-8-19(2)17-22)27(35)33(25)18-20-13-15-21(16-14-20)23-10-5-6-11-24(23)26-28-31-32-29-26/h5-11,13-17H,3-4,12,18H2,1-2H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5cccc(C)c5"}, {"compound_id": 3202107, "pref_name": "BENZENESULFONYL CHLORIDE, 2-NITRO-", "inchikey": "WPHUUIODWRNJLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1c(cccc1)S(=O)(=O)Cl"}, {"compound_id": 3262242, "pref_name": "NONAN-4-OL", "inchikey": "IXUOEGRSQCCEHB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-3-5-6-8-9(10)7-4-2/h9-10H,3-8H2,1-2H3", "smiles": "OC(CCC)CCCCC"}, {"compound_id": 3224383, "pref_name": "(2-BROMO-1-METHOXYETHYL)BENZENE", "inchikey": "XLUICHSZBNGJHF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11BrO/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3", "smiles": "BrCC(OC)C=1C=CC=CC1"}, {"compound_id": 3225200, "pref_name": "ACETIAMINE", "inchikey": "ISIPQAHMLLFSFR-XNTDXEJSSA-N", "inchi": "InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+", "smiles": "Cc1ncc(c(n1)N)CN(C=O)/C(=C(CCOC(=O)C)/SC(=O)C)/C"}, {"compound_id": 2126176, "pref_name": "CEDIRANIB MALEATE", "inchikey": "JRMGHBVACUJCRP-BTJKTKAUSA-N", "inchi": "InChI=1S/C25H27FN4O3.C4H4O4/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30;5-3(6)1-2-4(7)8/h6-7,12-15,29H,3-5,8-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3212160, "pref_name": "CONVOLVINE", "inchikey": "HDLNHIIKSUHARQ-UHFFFAOYSA-N", "smiles": "COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3)OC"}, {"compound_id": 3241997, "pref_name": "SEBACAMIDE", "inchikey": "VDBXLXRWMYNMHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2O2/c11-9(13)7-5-3-1-2-4-6-8-10(12)14/h1-8H2,(H2,11,13)(H2,12,14)", "smiles": "NC(=O)CCCCCCCCC(=O)N"}, {"compound_id": 3437147, "pref_name": "2-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(4-NITROPHENYL)ACETAMIDE", "inchikey": "GZUPJQXATUWFPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N7O4S/c25-15(18-11-5-7-12(8-6-11)24(26)27)10-29-17-21-20-16(28-17)9-23-14-4-2-1-3-13(14)19-22-23/h1-8H,9-10H2,(H,18,25)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)CSc2oc(Cn3nnc4ccccc34)nn2)cc1"}, {"compound_id": 2321583, "pref_name": "INDALPINE", "inchikey": "SADQVAVFGNTEOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2", "smiles": "c1ccc2c(CCC3CCNCC3)c[nH]c2c1"}, {"compound_id": 3435587, "pref_name": "(E)-2-(2-((1,4-DIMETHYL-3-(4-(2,2,2-TRIFLUOROETHOXY)PHENYL)-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "MTGZZDXZRBRPQE-MWAVMZGNSA-N", "inchi": "InChI=1S/C24H25F3N4O4/c1-15-20(16-9-11-18(12-10-16)35-14-24(25,26)27)29-31(3)23(15)34-13-17-7-5-6-8-19(17)21(30-33-4)22(32)28-2/h5-12H,13-14H2,1-4H3,(H,28,32)/b30-21+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(C)c(nn2C)c3ccc(OCC(F)(F)F)cc3"}, {"compound_id": 3201941, "pref_name": "TRANS-4-(1-OXOBUTOXY)-1-(1-OXOBUTYL)-L-PROLINE", "inchikey": "XRFHWHZZTBJRTA-ZJUUUORDSA-N", "inchi": "InChI=1S/C13H21NO5/c1-3-5-11(15)14-8-9(7-10(14)13(17)18)19-12(16)6-4-2/h9-10H,3-8H2,1-2H3,(H,17,18)/t9-,10-/m0/s1", "smiles": "CCCC(=O)OC1CC(N(C1)C(=O)CCC)C(=O)O"}, {"compound_id": 2324826, "pref_name": "APG115", "inchikey": "YJCZPJQGFSSFOL-MNZPCBJKSA-N", "inchi": "InChI=1S/C34H38Cl2FN3O4/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44)/t25-,27+,31?,32?,34+/m0/s1", "smiles": "CCN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2"}, {"compound_id": 3233539, "pref_name": "ALPHA-THUJONE, 4-O-GLUCURONIDE", "inchikey": "UILIWLYYTHIBJT-BSVWXJLRSA-N", "inchi": "InChI=1S/C16H24O9/c1-5(2)16-4-6(16)15(3,23)11(20)12(16)25-14-9(19)7(17)8(18)10(24-14)13(21)22/h5-10,12,14,17-19,23H,4H2,1-3H3,(H,21,22)/t6-,7+,8+,9-,10+,12-,14?,15+,16+/m1/s1", "smiles": "CC(C)[C@@]12C[C@@H]1[C@@](C)(C(=O)[C@H]2OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3207494, "pref_name": "AE 1344122", "inchikey": "RQFCURAIFZONFT-UHFFFAOYSA-N", "smiles": "CS(=O)C1=CC(=CN=C1C(=O)O)C(F)(F)F"}, {"compound_id": 3253707, "pref_name": "BIS(3-CYCLOHEXYLPROPYL) PHTHALATE", "inchikey": "IPPGURVEOVWSRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H38O4/c27-25(29-19-9-15-21-11-3-1-4-12-21)23-17-7-8-18-24(23)26(28)30-20-10-16-22-13-5-2-6-14-22/h7-8,17-18,21-22H,1-6,9-16,19-20H2", "smiles": "O=C(OCCCC1CCCCC1)c1c(cccc1)C(=O)OCCCC1CCCCC1"}, {"compound_id": 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OXIME", "inchikey": "QYNVTCIYDCILBS-LNVKXUELSA-N", "inchi": "InChI=1S/C21H22N2O3/c1-14-9-10-15(2)19(11-14)25-13-17-7-5-6-8-18(17)21(23-24-4)20-12-16(3)22-26-20/h5-12H,13H2,1-4H3/b23-21-", "smiles": "CO\\N=C(/c1onc(C)c1)\\c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3257650, "pref_name": "3,6,9,12,15,18,21,24,27,30,33-UNDECAOXAPENTATETRACONTAN-1-OL", "inchikey": "QEZQGPFAVAAYQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O12/c1-2-3-4-5-6-7-8-9-10-11-13-36-15-17-38-19-21-40-23-25-42-27-29-44-31-33-46-34-32-45-30-28-43-26-24-41-22-20-39-18-16-37-14-12-35/h35H,2-34H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3438938, "pref_name": "3-BUTYL-1-[2-(4-PHENYLPIPERAZIN-1-YL)ETHYL]QUINAZOLINE-2,4(1H,3H)-DIONE", "inchikey": "KDXXICLRTMYXJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N4O2/c1-2-3-13-28-23(29)21-11-7-8-12-22(21)27(24(28)30)19-16-25-14-17-26(18-15-25)20-9-5-4-6-10-20/h4-12H,2-3,13-19H2,1H3", "smiles": "CCCCN1C(=O)N(CCN2CCN(CC2)c3ccccc3)c4ccccc4C1=O"}, {"compound_id": 3215905, "pref_name": "SODIUM 1-[4-(CHLOROACETAMIDO)PHENYL] 2-[[2-AMINO-6-[[ETHYL(4-SULPHONATOPHENYL)AMINO]SULPHONYL]-8-HYDROXY-1-NAPHTHYL]AZO]BENZENESULPHONATE", "inchikey": "SJTMOIQQBWWNMR-UHFFFAOYSA-M", "inchi": "InChI=1/C32H28ClN5O10S3.Na/c1-2-38(22-10-14-24(15-11-22)50(43,44)45)49(41,42)25-17-20-7-16-26(34)32(31(20)28(39)18-25)37-36-27-5-3-4-6-29(27)51(46,47)48-23-12-8-21(9-13-23)35-30(40)19-33;/h3-18,39H,2,19,34H2,1H3,(H,35,40)(H,43,44,45);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=C(OS(=O)(=O)C=2C=CC=CC2N=NC3=C(N)C=CC4=CC(=CC(O)=C43)S(=O)(=O)N(C5=CC=C(C=C5)S(=O)(=O)[O-])CC)C=C1)CCl"}, {"compound_id": 2324631, "pref_name": "SENAPARIB", "inchikey": "VBTUJTGLLREMNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20F2N6O3/c25-17-6-5-15(14-32-19-4-1-3-18(26)20(19)21(33)29-24(32)35)13-16(17)22(34)30-9-11-31(12-10-30)23-27-7-2-8-28-23/h1-8,13H,9-12,14H2,(H,29,33,35)", "smiles": "O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1"}, {"compound_id": 3431011, "pref_name": "TEUCVIN", "inchikey": "XJRMFKRYVTYFPN-UISQBHBMSA-N", "inchi": "InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3/t10-,13+,14+,15+,19-/m1/s1", "smiles": "C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]14C[C@H](OC4=O)c5cocc5"}, {"compound_id": 3261002, "pref_name": "INDAN-1-CARBOXYLIC ACID", "inchikey": "JBQMFBWTKWOSQX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O2/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2,(H,11,12)", "smiles": "O=C(O)C1C=2C=CC=CC2CC1"}, {"compound_id": 3224926, "pref_name": "1,3,4,7,9-PENTACHLORODIBENZOFURAN", "inchikey": "GFXPLABVZOBCCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-5(14)9-8(2-4)18-12-10(9)6(15)3-7(16)11(12)17/h1-3H", "smiles": "ClC1=CC(Cl)=C2C(OC3=C(Cl)C(Cl)=CC(Cl)=C23)=C1"}, {"compound_id": 3209982, "pref_name": "3-ETHYL-2-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)-2-METHYLPROP-1-ENYL]BENZOTHIAZOLIUM CHLORIDE", "inchikey": "AKJSLZJYCTZNGZ-UHFFFAOYSA-M", "inchi": "InChI=1/C22H23N2S2.ClH/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CC[n+]3c4ccccc4sc3C=C(C)C=C2Sc1ccccc1N2CC"}, {"compound_id": 3448822, "pref_name": "2-(1H-BENZIMIDAZOL-2-YL)-5-ETHYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "RFKGTJYTKDGCNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N4OS/c1-2-17-11-15-14-10(16-11)9-12-7-5-3-4-6-8(7)13-9/h3-6H,2H2,1H3,(H,12,13)", "smiles": "CCSc1oc(nn1)c2nc3ccccc3[nH]2"}, {"compound_id": 3217816, "pref_name": "(2-HYDROXYETHYL) HYDROGEN GLUTARATE", "inchikey": "VCGUYZUZNZHTGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O5/c8-4-5-12-7(11)3-1-2-6(9)10/h8H,1-5H2,(H,9,10)", "smiles": "O=C(O)CCCC(=O)OCCO"}, {"compound_id": 3209006, "pref_name": "METHYL 7-{4-[2-(2-METHOXY-2-OXOETHOXY)ETHOXY]PHENYL}HEPTANOATE", "inchikey": "AWCKHGHJGUQVSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O6/c1-22-18(20)8-6-4-3-5-7-16-9-11-17(12-10-16)25-14-13-24-15-19(21)23-2/h9-12H,3-8,13-15H2,1-2H3", "smiles": "O=C(OC)CCCCCCc1ccc(OCCOCC(=O)OC)cc1"}, {"compound_id": 3228536, "pref_name": "OPC 7241", "inchikey": "JATLJHBAMQKRDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O3/c1-11-3-4-12-16-13(18(24)14(19(25)26)10-23(11)16)9-15(20)17(12)22-7-5-21(2)6-8-22/h9-11H,3-8H2,1-2H3,(H,25,26)", "smiles": "CC1CCc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O"}, {"compound_id": 3203642, "pref_name": "PHOSPHINECARBOXYLIC ACID, DIETHOXY-, METHYL ESTER, OXIDE", "inchikey": "MLJVWFGPQCOELH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13O5P/c1-4-10-12(8,11-5-2)6(7)9-3/h4-5H2,1-3H3", "smiles": "CCOP(=O)(OCC)C(=O)OC"}, {"compound_id": 3459915, "pref_name": "2-AMINO-7,7-BIS(4-BROMOBUTYL)-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-3-CARBONITRILE", "inchikey": "SNQMFHGRXQKDFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27Br2N3O3/c26-11-5-3-9-24(10-4-6-12-27)13-19(31)21-20(14-24)33-22(29)17(15-28)25(21)16-7-1-2-8-18(16)30-23(25)32/h1-2,7-8H,3-6,9-14,29H2,(H,30,32)", "smiles": "NC1=C(C#N)C2(C(=O)Nc3ccccc23)C4=C(CC(CCCCBr)(CCCCBr)CC4=O)O1"}, {"compound_id": 3234196, "pref_name": "1,1,5,6-TETRAMETHYLINDAN-4-OL", "inchikey": "DEJZBGOXTSKQOX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O/c1-8-7-11-10(12(14)9(8)2)5-6-13(11,3)4/h7,14H,5-6H2,1-4H3", "smiles": "OC=1C(=C(C=C2C1CCC2(C)C)C)C"}, {"compound_id": 3449915, "pref_name": "RAC-(E)-2-METHOXY-N-METHYL-2-(2-((1-(3-(TRIFLUOROMETHYL)PHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "MXPFJAWZGFREMA-DHRITJCHSA-N", "inchi": "InChI=1S/C20H21F3N2O3/c1-13(14-8-6-9-16(11-14)20(21,22)23)25-28-12-15-7-4-5-10-17(15)18(27-3)19(26)24-2/h4-11,18H,12H2,1-3H3,(H,24,26)/b25-13+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2cccc(c2)C(F)(F)F"}, {"compound_id": 3262029, "pref_name": "5-[[4-[[4-[[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHO-1-ANTHRYL)AMINO]-2-SULPHOPHENYL]AMINO]-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]-2-HYDROXYBENZOIC ACID", "inchikey": "YBCFCHUWSLKEGT-UHFFFAOYSA-N", "inchi": "InChI=1/C42H30N10O11S2/c43-36-33(65(61,62)63)20-30(34-35(36)38(55)27-9-5-4-8-26(27)37(34)54)44-24-14-16-29(32(19-24)64(58,59)60)47-42-49-40(45-21-6-2-1-3-7-21)48-41(50-42)46-22-10-12-23(13-11-22)51-52-25-15-17-31(53)28(18-25)39(56)57/h1-20,44,53H,43H2,(H,56,57)(H,58,59,60)(H,61,62,63)(H3,45,46,47,48,49,50)", "smiles": "OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)Nc8nc(Nc3ccccc3)nc(Nc7ccc(Nc6cc(c(N)c5C(=O)c4ccccc4C(=O)c56)S(O)(=O)=O)cc7S(O)(=O)=O)n8"}, {"compound_id": 3442004, "pref_name": "(E)-N'-(((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYLENE)-3-METHYLBENZOHYDRAZIDE", "inchikey": "BHHBJRWCBRAOTN-VFJYRVFXSA-N", "inchi": "InChI=1S/C22H22N2O4/c1-14-5-3-6-15(11-14)20(25)24-23-12-16-7-4-9-22(2)18(16)21(26)28-19(22)17-8-10-27-13-17/h3,5-6,8,10-13,19H,4,7,9H2,1-2H3,(H,24,25)/b23-12+/t19-,22+/m0/s1", "smiles": "Cc1cccc(c1)C(=O)N\\N=C\\C2=C3C(=O)O[C@@H](c4cocc4)[C@]3(C)CCC2"}, {"compound_id": 3228382, "pref_name": "OCTADECANOIC ACID, 41-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONT-1-YL ESTER", "inchikey": "PDASDZQPCWGLAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H92O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-46(48)62-45-44-61-43-42-60-41-40-59-39-38-58-37-36-57-35-34-56-33-32-55-31-30-54-29-28-53-27-26-52-25-24-51-23-22-50-21-20-49-19-18-47/h47H,2-45H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3206760, "pref_name": "TRICHLORO(OCTADECYL)SILANE", "inchikey": "PYJJCSYBSYXGQQ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H37Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3", "smiles": "Cl[Si](Cl)(Cl)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3227107, "pref_name": "9,10-ANTHRACENEDIONE, 1-HYDROXY-4-[[4-[(METHYLSULFONYL)OXY]PHENYL]AMINO]-", "inchikey": "NTZOUXAZCADJBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO6S/c1-29(26,27)28-13-8-6-12(7-9-13)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3", "smiles": "CS(=O)(=O)Oc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(O)cc2)cc1"}, {"compound_id": 3239009, "pref_name": "PROPOXATE", "inchikey": "LKGPZAQFNYKISK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3", "smiles": "O=C(OCCC)C1=CN=CN1C(C=2C=CC=CC2)C"}, {"compound_id": 3459743, "pref_name": "1-(3-(4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)PHENYL)-4,5-DIHYDRO-5-PHENYLPYRAZOL-1-YL)ETHANONE", "inchikey": "SHGACEMEYWIXAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24N6O4/c1-19(34)32-27(22-5-3-2-4-6-22)15-26(29-32)21-9-13-25(14-10-21)37-18-23-17-31(30-28-23)16-20-7-11-24(12-8-20)33(35)36/h2-14,17,27H,15-16,18H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccccc2)c3ccc(OCc4cn(Cc5ccc(cc5)[N+](=O)[O-])nn4)cc3"}, {"compound_id": 3444813, "pref_name": "5-(((4-BROMOPHENETHYL)(PHENETHYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "FATBLHBCBYTNCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26BrNO2/c1-28-24-12-9-21(17-23(24)27)18-26(15-13-19-5-3-2-4-6-19)16-14-20-7-10-22(25)11-8-20/h2-12,17,27H,13-16,18H2,1H3", "smiles": "COc1ccc(CN(CCc2ccccc2)CCc3ccc(Br)cc3)cc1O"}, {"compound_id": 3240620, "pref_name": "SODIUM P-HYDROXY-N,N-DIMETHYLBENZENESULPHONAMIDATE", "inchikey": "JYBMFOQKJJJCPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3S/c1-9(2)13(11,12)8-5-3-7(10)4-6-8/h3-6,10H,1-2H3", "smiles": "[Na+].CN(C)[S](=O)(=O)c1ccc([O-])cc1"}, {"compound_id": 3208338, "pref_name": "NUARIMOL", "inchikey": "SAPGTCDSBGMXCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H", "smiles": "OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl"}, {"compound_id": 3260708, "pref_name": "BOLMANTALATE", "inchikey": "NCXAMLZZPQRJGY-UBVRKXONSA-N", "inchi": "InChI=1S/C29H40O3/c1-28-9-8-23-22-5-3-21(30)13-20(22)2-4-24(23)25(28)6-7-26(28)32-27(31)29-14-17-10-18(15-29)12-19(11-17)16-29/h13,17-19,22-26H,2-12,14-16H2,1H3/t17?,18?,19?,22?,23-,24?,25+,26+,28?,29?/m1/s1", "smiles": "CC12CC[C@H]3C(CCC4=CC(=O)CCC34)[C@@H]1CC[C@@H]2OC(=O)C56CC7CC(CC(C7)C5)C6"}, {"compound_id": 3438706, "pref_name": "7-(DODECYLOXY)-4,5-DIHYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBOXYLIC ACID", "inchikey": "WWYHXVKECLOLKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32O7/c1-2-3-4-5-6-7-8-9-10-11-12-34-18-15-20-24(22(29)16-18)26(31)23-19(25(20)30)13-17(27(32)33)14-21(23)28/h13-16,28-29H,2-12H2,1H3,(H,32,33)", "smiles": "CCCCCCCCCCCCOc1cc(O)c2C(=O)c3c(O)cc(cc3C(=O)c2c1)C(=O)O"}, {"compound_id": 3205796, "pref_name": "IROXANADINE", "inchikey": "QWVRTSZDKPRPDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4O/c1-2-7-18(8-3-1)10-13-11-19-17-14(16-13)12-5-4-6-15-9-12/h4-6,9,13H,1-3,7-8,10-11H2,(H,16,17)", "smiles": "C1CCN(CC1)CC2CONC(=N2)c3cccnc3"}, {"compound_id": 3242430, "pref_name": "2,5-DIHYDRO-2,2,5,5-TETRAMETHYL-1H-PYRROLE-3-CARBOXAMIDE", "inchikey": "ACFYUJLIWIDSFM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)", "smiles": "O=C(N)C1=CC(NC1(C)C)(C)C"}, {"compound_id": 3255095, "pref_name": "DICHLORO(METHYLTHIO)PHENOL", "inchikey": "FOJSPJUWKDLBIN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6Cl2OS/c1-11-5-3-2-4(10)6(8)7(5)9/h2-3,10H,1H3", "smiles": "ClC1=C(Cl)C(SC)=CC=C1O"}, {"compound_id": 3456157, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(2,4-DICHLOROPHENYL)-1,4-DIMETHYL-1H-PYRAZOLE", "inchikey": "YJUYNZDFDAZHEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20Cl6N2O3/c1-13-21(16-5-4-14(24)10-17(16)25)31(2)30-23(13)34-8-3-7-33-22-18(26)11-15(12-19(22)27)32-9-6-20(28)29/h4-6,10-12H,3,7-9H2,1-2H3", "smiles": "Cc1c(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nn(C)c1c3ccc(Cl)cc3Cl"}, {"compound_id": 3199341, "pref_name": "TRISODIUM 4-[(1-HYDROXY-4-SULPHONATO-2-NAPHTHYL)AZO]-5,5'-DIMETHYL-4'-[[4-[[(4-METHYLPHENYL)SULPHONYL]OXY]PHENYL]AZO][1,1'-BIPHENYL]-2,2'-DISULPHONATE", "inchikey": "VIIUOXGZDWUVCX-UHFFFAOYSA-K", "inchi": "InChI=1/C37H30N4O13S4.3Na/c1-21-8-14-26(15-9-21)58(52,53)54-25-12-10-24(11-13-25)38-39-31-18-35(56(46,47)48)29(16-22(31)2)30-17-23(3)32(19-36(30)57(49,50)51)40-41-33-20-34(55(43,44)45)27-6-4-5-7-28(27)37(33)42;;;/h4-20,42H,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(N=NC=2C=C(C(=CC2C)C3=CC(=C(N=NC4=CC=C(OS(=O)(=O)C5=CC=C(C=C5)C)C=C4)C=C3S(=O)(=O)[O-])C)S(=O)(=O)[O-])=C(O)C=6C=CC=CC61"}, {"compound_id": 3459903, "pref_name": "2'-AMINO-2,5'-DIOXO-5'H-SPIRO[INDOLINE-3,4'-PYRANO[3,2-C]CHROMENE]-3'-CARBONITRILE", "inchikey": "LVMGNROSSQSESR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11N3O4/c21-9-12-17(22)27-16-10-5-1-4-8-14(10)26-18(24)15(16)20(12)11-6-2-3-7-13(11)23-19(20)25/h1-8H,22H2,(H,23,25)", "smiles": "NC1=C(C#N)C2(C(=O)Nc3ccccc23)C4=C(O1)c5ccccc5OC4=O"}, {"compound_id": 3250289, "pref_name": "BENZENE, 4-CHLORO-1-METHYL-2-NITRO-", "inchikey": "SQFLFRQWPBEDHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3", "smiles": "Cc1ccc(Cl)cc1[N+]([O-])=O"}, {"compound_id": 3231563, "pref_name": "BENZO[RST]PHENANTHRO[10,1,2-CDE]PENTAPHENE-9,18-DIONE, 2,11-DICHLORO-", "inchikey": "DCRJAUKEOAHQJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H14Cl2O2/c35-15-1-3-17-19-5-7-21-24-10-12-26-32-20(18-4-2-16(36)14-28(18)34(26)38)6-8-22(30(24)32)23-9-11-25(31(19)29(21)23)33(37)27(17)13-15/h1-14H", "smiles": "Clc1cc2c(cc1)c1ccc3c4ccc5C(=O)c6c(ccc(Cl)c6)c6c5c4c(cc6)c4c3c1c(cc4)C2=O"}, {"compound_id": 3203094, "pref_name": "ARCLOFENIN", "inchikey": "MSDLMFOYXOFYBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O6/c20-13-6-7-15(14(8-13)19(28)12-4-2-1-3-5-12)21-16(23)9-22(10-17(24)25)11-18(26)27/h1-8H,9-11H2,(H,21,23)(H,24,25)(H,26,27)", "smiles": "OC(=O)CN(CC(O)=O)CC(=O)Nc1ccc(Cl)cc1C(=O)c2ccccc2"}, {"compound_id": 3218098, "pref_name": "2-NAPHTHALENOL, 1-(2-BENZOTHIAZOLYLAZO)-", "inchikey": "NXFVJTJWPUVTKK-UHFFFAOYSA-N", "inchi": "InChI=1/C17H11N3OS/c21-14-10-9-11-5-1-2-6-12(11)16(14)19-20-17-18-13-7-3-4-8-15(13)22-17/h1-10,21H", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=NC=4C=CC=CC4S3"}, {"compound_id": 3436792, "pref_name": "2,5-BIS(3-HYDROXYBENZYLIDENE)CYCLOPENTANONE", "inchikey": "ZWTZKZDFAIDISY-KAVGSWPWSA-N", "inchi": "InChI=1S/C19H16O3/c20-17-5-1-3-13(11-17)9-15-7-8-16(19(15)22)10-14-4-2-6-18(21)12-14/h1-6,9-12,20-21H,7-8H2/b15-9+,16-10+", "smiles": "Oc1cccc(\\C=C\\2/CC\\C(=C/c3cccc(O)c3)\\C2=O)c1"}, {"compound_id": 3254903, "pref_name": "3-PYRIDINOL", "inchikey": "GRFNBEZIAWKNCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H", "smiles": "OC1=CN=CC=C1"}, {"compound_id": 3261653, "pref_name": "1,1'-PHENYLIMINODIPROPAN-2-OL", "inchikey": "FKOMNQCOHKHUCP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19NO2/c1-10(14)8-13(9-11(2)15)12-6-4-3-5-7-12/h3-7,10-11,14-15H,8-9H2,1-2H3", "smiles": "OC(C)CN(C=1C=CC=CC1)CC(O)C"}, {"compound_id": 3229682, "pref_name": "[(2,4-DIBROMO-5-METHYLPHENOXY)METHYL]OXIRANE", "inchikey": "ZBJLKYJROIWGKA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10Br2O2/c1-6-2-10(9(12)3-8(6)11)14-5-7-4-13-7/h2-3,7H,4-5H2,1H3", "smiles": "BrC=1C=C(Br)C(=CC1OCC2OC2)C"}, {"compound_id": 2125404, "pref_name": "TELAVANCIN HYDROCHLORIDE", "inchikey": "GSSIWSIRBWAZHG-ACOPVEIWSA-N", "inchi": "InChI=1S/C80H106Cl2N11O27P.ClH/c1-7-8-9-10-11-12-13-14-21-85-22-23-87-80(5)32-57(115-37(4)71(80)103)119-70-68(102)67(101)55(34-94)118-79(70)120-69-53-28-41-29-54(69)117-52-20-17-40(27-46(52)82)65(99)63-77(109)91-61(78(110)111)43-30-50(96)44(33-86-35-121(112,113)114)66(100)58(43)42-25-38(15-18-49(42)95)59(74(106)93-63)90-75(107)60(41)89-73(105)48(31-56(83)97)88-76(108)62(92-72(104)47(84-6)24-36(2)3)64(98)39-16-19-51(116-53)45(81)26-39;/h15-20,25-30,36-37,47-48,55,57,59-65,67-68,70-71,79,84-87,94-96,98-103H,7-14,21-24,31-35H2,1-6H3,(H2,83,97)(H,88,108)(H,89,105)(H,90,107)(H,91,109)(H,92,104)(H,93,106)(H,110,111)(H2,112,113,114);1H/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-;/m0./s1", "smiles": "CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O.Cl"}, {"compound_id": 3258885, "pref_name": "NIFLUMIC ACID MET 47 -634", "inchikey": "JCVDVMPSOFSLSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25F3N2O14/c26-25(27,28)8-3-1-4-9(7-8)30-19-10(5-2-6-29-19)21(39)43-24-16(36)12(32)14(34)18(42-24)22(40)44-23-15(35)11(31)13(33)17(41-23)20(37)38/h1-7,11-18,23-24,31-36H,(H,29,30)(H,37,38)", "smiles": "FC(F)(c1cc(Nc2ncccc2C(OC3C(O)C(O)C(O)C(C(OC4C(O)C(O)C(O)C(C(O)=O)O4)=O)O3)=O)ccc1)F"}, {"compound_id": 3227505, "pref_name": "LINUSTATIN", "inchikey": "FERSMFQBWVBKQK-CXTTVELOSA-N", "inchi": "InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1", "smiles": "CC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O"}, {"compound_id": 3443472, "pref_name": "1-PHENYL-3-[4-HYDROXY-[1]BENZOPYRAN-2-ONE-3-YL]-5-[5-(2'HYDROXYPHENYL)-1-PHENYLPYRAZOL-4-YL]PYRAZOLINE", "inchikey": "FBHQGOYLSOBXSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H24N4O4/c38-28-17-9-7-15-23(28)31-25(20-34-37(31)22-13-5-2-6-14-22)27-19-26(35-36(27)21-11-3-1-4-12-21)30-32(39)24-16-8-10-18-29(24)41-33(30)40/h1-18,20,27,38-39H,19H2", "smiles": "OC1=C(C(=O)Oc2ccccc12)C3=NN(C(C3)c4cnn(c5ccccc5)c4c6ccccc6O)c7ccccc7"}, {"compound_id": 3433601, "pref_name": "ETHYL 2-(5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "BWDRWBVBIKDUCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17FN2O4S2/c1-2-26-16(23)9-27-19-21-13-8-14(12(20)7-15(13)28-19)22-17(24)10-5-3-4-6-11(10)18(22)25/h7-8H,2-6,9H2,1H3", "smiles": "CCOC(=O)CSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2s1"}, {"compound_id": 3429307, "pref_name": "3-(4-METHOXYBENZOFURAN-5-YL)-5-(4-METHOXYPHENYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "DKHOBSRJLBAKFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO4/c1-21-13-5-3-12(4-6-13)18-11-16(20-24-18)14-7-8-17-15(9-10-23-17)19(14)22-2/h3-10,18H,11H2,1-2H3", "smiles": "COc1ccc(cc1)C2CC(=NO2)c3ccc4occc4c3OC"}, {"compound_id": 3193772, "pref_name": "BENZENE, 1,1-OXYBIS[HEXADECYL-", "inchikey": "NIJNKCLSDJUGBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H74O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-41-38-39-44(45-43-36-32-29-33-37-43)40-42(41)35-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32-33,36-40H,3-28,30-31,34-35H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCc1ccc(Oc2ccccc2)cc1CCCCCCCCCCCCCCCC"}, {"compound_id": 3216188, "pref_name": "11-(CHLOROACETYL)-5,11-DIHYDRO-6H-PYRIDO(2,3-B)(1,4)BENZODIAZEPIN-6-ONE", "inchikey": "RMBZFWLMYVPNGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClN3O2/c15-8-12(19)18-11-6-2-1-4-9(11)14(20)17-10-5-3-7-16-13(10)18/h1-7H,8H2,(H,17,20)", "smiles": "ClCC(=O)n1c2c(cccc2)c(=O)[nH]c2cccnc12"}, {"compound_id": 3198235, "pref_name": "N-(4-(METHYLTHIO)PHENYL)ACRYLAMIDE", "inchikey": "JFYDGNATTIHYIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NOS/c1-3-10(12)11-8-4-6-9(13-2)7-5-8/h3-7H,1H2,2H3,(H,11,12)", "smiles": "CSc1ccc(NC(=O)C=C)cc1"}, {"compound_id": 3431807, "pref_name": "CHLORIMURON ETHYL", "inchikey": "NSWAMPCUPHPTTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)", "smiles": "CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(Cl)cc(OC)n2"}, {"compound_id": 3235304, "pref_name": "2,5-DICHLORO-4-[4-[(2-CHLOROPHENYL)AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "MLABKJBGEAOKTC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11Cl3N4O4S/c1-8-15(21-20-12-5-3-2-4-9(12)17)16(24)23(22-8)13-6-11(19)14(7-10(13)18)28(25,26)27/h2-7,15H,1H3,(H,25,26,27)", "smiles": "OS(=O)(=O)c1cc(Cl)c(cc1Cl)N3/N=C(/C)C(N=Nc2ccccc2Cl)C3=O"}, {"compound_id": 3200980, "pref_name": "4,4'-DIFLUOROBENZHYDRYL ALCOHOL", "inchikey": "WCTZPQWLFWZYJE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H", "smiles": "FC1=CC=C(C=C1)C(O)C2=CC=C(F)C=C2"}, {"compound_id": 3223182, "pref_name": "(E)-2-CHLORO-3-(DICHLOROMETHYL)-2-BUTENEDIOIC ACID", "inchikey": "CNMCESFYDAVNPQ-OWOJBTEDSA-N", "inchi": "InChI=1S/C5H3Cl3O4/c6-2(5(11)12)1(3(7)8)4(9)10/h3H,(H,9,10)(H,11,12)/b2-1+", "smiles": "OC(=O)C(Cl)=C(C(Cl)Cl)/C(O)=O"}, {"compound_id": 3224895, "pref_name": "N,N-DIMETHYL-2,4,6-TRINITROANILINE", "inchikey": "CHAGGWKJBGUBBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3", "smiles": "CN(C)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3219586, "pref_name": "3-METHYLUNDECANOIC ACID", "inchikey": "SHTJBHFHMAKAPT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-3-4-5-6-7-8-9-11(2)10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)", "smiles": "O=C(O)CC(C)CCCCCCCC"}, {"compound_id": 3441584, "pref_name": "(Z)-13-(BUTOXYIMINO)AZACYCLOHEXADECAN-2-ONE", "inchikey": "VGIPMDOKDOJYSS-UZYVYHOESA-N", "inchi": "InChI=1S/C19H36N2O2/c1-2-3-17-23-21-18-13-10-8-6-4-5-7-9-11-15-19(22)20-16-12-14-18/h2-17H2,1H3,(H,20,22)/b21-18-", "smiles": "CCCCO\\N=C/1\\CCCCCCCCCCC(=O)NCCC1"}, {"compound_id": 3207292, "pref_name": "7,12-DIMETHYLBENZ(A)ANTHRACENE", "inchikey": "ARSRBNBHOADGJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3", "smiles": "Cc1c2ccccc2c(C)c2c1ccc1ccccc21"}, {"compound_id": 3255198, "pref_name": "N-[N-(CHLOROACETYL)GLYCYL]-DL-VALINE", "inchikey": "BKNMSZCXSKJYBI-QMMMGPOBSA-N", "inchi": "InChI=1/C9H15ClN2O4/c1-5(2)8(9(15)16)12-7(14)4-11-6(13)3-10/h5,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)", "smiles": "O=C(O)C(NC(=O)CNC(=O)CCl)C(C)C"}, {"compound_id": 3247936, "pref_name": "O,P'-DDE", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H", "smiles": "ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl"}, {"compound_id": 3230885, "pref_name": "4,17BETA-DIHYDROXY-4-ANDROSTENE-3-ONE", "inchikey": "BQOIJSIMMIDHMO-FBPKJDBXSA-N", "inchi": "InChI=1S/C19H28O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,16,21-22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1", "smiles": "[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C"}, {"compound_id": 3427132, "pref_name": "1-ISOTHIOCYANATOHEXANE", "inchikey": "WXYAXKKXIGHXDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3", "smiles": "CCCCCCN=C=S"}, {"compound_id": 3240857, "pref_name": "METHYL 4-HYDROXY-3-METHOXYPHENYLACETATE", "inchikey": "JJJSFAGPWHEUBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-13-9-5-7(3-4-8(9)11)6-10(12)14-2/h3-5,11H,6H2,1-2H3", "smiles": "COC(=O)Cc1cc(OC)c(O)cc1"}, {"compound_id": 3460898, "pref_name": "BENTHIAVALICARB-ISOPROPYL", "inchikey": "USRKFGIXLGKMKU-ABAIWWIYSA-N", "inchi": "InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1", "smiles": "CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1"}, {"compound_id": 3239765, "pref_name": "CHLOROFLUOROTRIMETHYLANTIMONY", "inchikey": "FELKUNVYNVZPNU-UHFFFAOYSA-L", "inchi": "InChI=1S/3CH3.ClH.FH.Sb/h3*1H3;2*1H;/q;;;;;+2/p-2", "smiles": "C[Sb](C)(C)(F)Cl"}, {"compound_id": 3197941, "pref_name": "4-(4-IODO-1H-PYRAZOL-1-YL)PIPERIDINE, 4-(4-IOD-1H-PYRAZOL-1-YL)-PIPERIDINE, 4-(4-IODO-1H-PYRAZOL-1-YL)PIPERIDINE", "inchikey": "GYYVRUODGBPRHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12IN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2", "smiles": "Ic1cnn(c1)C1CCNCC1"}, {"compound_id": 3426639, "pref_name": "6-CHLORO-7-(4-CHLORO-PHENYLAMINO)-ISOQUINOLINE-5,8-DIONE ", "inchikey": "SCMGAYUCFCAGCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl2N2O2/c16-8-1-3-9(4-2-8)19-13-12(17)14(20)10-5-6-18-7-11(10)15(13)21/h1-7,19H", "smiles": "ClC1=C(Nc2ccc(Cl)cc2)C(=O)c3cnccc3C1=O"}, {"compound_id": 3220007, "pref_name": "OCTANOYL FLUORIDE, 2,2,3,3,4,4,5,5,6,6,7,8,8,8-TETRADECAFLUORO-7-(TRIFLUOROMETHYL)-", "inchikey": "MTWYDIQAJFAPGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F18O/c10-1(28)2(11,12)4(14,15)6(18,19)7(20,21)5(16,17)3(13,8(22,23)24)9(25,26)27", "smiles": "O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3213988, "pref_name": "P-BROMOPHENYL PROPIONATE", "inchikey": "JPUYGYIPZTYGTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c1-2-9(11)12-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3", "smiles": "CCC(=O)Oc1ccc(Br)cc1"}, {"compound_id": 3432906, "pref_name": "1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-3-OXO-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBOXYLIC ACID (4-METHOXYPHENYL)AMIDE ", "inchikey": "HIIFQIMJGPONBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16Cl2N2O4/c1-31-19-12-2-14(3-13-19)21(28)20-22(29)26(17-8-4-15(24)5-9-17)27(23(20)30)18-10-6-16(25)7-11-18/h2-13,29H,1H3", "smiles": "COc1ccc(cc1)C(=O)C2=C(O)N(N(C2=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3445519, "pref_name": "5-CHLORO-2-CYCLOHEXYL-6-NITROBENZO[D]OXAZOLE", "inchikey": "FFSVFNKSYGTOOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN2O3/c14-9-6-10-12(7-11(9)16(17)18)19-13(15-10)8-4-2-1-3-5-8/h6-8H,1-5H2", "smiles": "[O-][N+](=O)c1cc2oc(nc2cc1Cl)C3CCCCC3"}, {"compound_id": 3193667, "pref_name": "6-NITROQUINOLIN-5-YLAMINE", "inchikey": "TYBYHEXFKFLRFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N3O2/c10-9-6-2-1-5-11-7(6)3-4-8(9)12(13)14/h1-5H,10H2", "smiles": "Nc1c(ccc2ncccc12)[N+](=O)[O-]"}, {"compound_id": 3259715, "pref_name": "BENZOIC ACID, 2-(NONYLIDENEAMINO)-, METHYL ESTER", "inchikey": "KRMRLVKJOSLHQF-NBVRZTHBSA-N", "inchi": "InChI=1S/C17H25NO2/c1-3-4-5-6-7-8-11-14-18-16-13-10-9-12-15(16)17(19)20-2/h9-10,12-14H,3-8,11H2,1-2H3", "smiles": "CCCCCCCCC=Nc1ccccc1C(=O)OC"}, {"compound_id": 3428712, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-4-HYDROXY-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "FWVFINSGMNAREF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O3/c1-21(2)9-10-22-19(24)17-14-6-4-3-5-12(14)11-13-7-8-15(23)18(16(13)17)20(22)25/h3-8,11,23H,9-10H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2c(O)ccc3cc4ccccc4c(C1=O)c23"}, {"compound_id": 3225963, "pref_name": "AMISULPRIDE-MET 18 -399", "inchikey": "DBKDZRDLSJJHTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29N3O5S/c1-5-21-9-7-8-12(21)11-20-18(22)13-10-14(27(23,24)6-2)15(19)17(26-4)16(13)25-3/h10,12H,5-9,11,19H2,1-4H3,(H,20,22)", "smiles": "S(=O)(c1c(N)c(OC)c(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3434032, "pref_name": "METHYL 6-(2,4-DICHLOROBENZOYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "ZJJHSKRDLUATHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12Cl2N2O3/c1-28-21(27)14-5-3-7-17-19(14)25-16-6-2-4-13(18(16)24-17)20(26)12-9-8-11(22)10-15(12)23/h2-10H,1H3", "smiles": "COC(=O)c1cccc2nc3c(cccc3nc12)C(=O)c4ccc(Cl)cc4Cl"}, {"compound_id": 3236994, "pref_name": "PHOSPHINE, 1,3-PROPANEDIYLBIS[DIPHENYL-", "inchikey": "LVEYOSJUKRVCCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26P2/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27/h1-12,14-21H,13,22-23H2", "smiles": "C(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1"}, {"compound_id": 3222309, "pref_name": "TERT-BUTYLHYDROXYLAMINE ACETATE", "inchikey": "QGYZLVSWEOXOFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO/c1-4(2,3)5-6/h5-6H,1-3H3", "smiles": "CC(=O)[O-].CC(C)(C)NO"}, {"compound_id": 3204099, "pref_name": "SILICIC ACID, ETHYL ESTER", "inchikey": "JDAIJCNBFIWLJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C2H6O3Si/c1-2-5-6(3)4/h3H,2H2,1H3", "smiles": "O=[Si](O)OCC"}, {"compound_id": 3203510, "pref_name": "CYCLOPENTANETHIOL", "inchikey": "WVDYBOADDMMFIY-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10S/c6-5-3-1-2-4-5/h5-6H,1-4H2", "smiles": "SC1CCCC1"}, {"compound_id": 3218518, "pref_name": "SODIUM 4-{PERFLUORO[4-ETHYL-3,4-DIMETHYLHEX-2-EN-2-YL]OXY}BENZENE-1-SULFONATE", "inchikey": "YRGZRQQDHPUQBE-UHFFFAOYSA-M", "inchi": "InChI=1/C16H5F19O4S.Na/c17-10(18,19)7(8(11(20,21)22)39-5-1-3-6(4-2-5)40(36,37)38)9(14(27,28)29,12(23,24)15(30,31)32)13(25,26)16(33,34)35;/h1-4H,(H,36,37,38);/q;+1/p-1", "smiles": "[Na+].FC(F)(F)C(F)(F)C(C(=C(Oc1ccc(cc1)S([O-])(=O)=O)C(F)(F)F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3444198, "pref_name": "2,5-DI(AZIRIDIN-1-YL)-3,6-BIS(METHYLAMINO)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "VTBCDAHQYBQOLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4O2/c1-13-7-9(15-3-4-15)12(18)8(14-2)10(11(7)17)16-5-6-16/h13-14H,3-6H2,1-2H3", "smiles": "CNC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)NC"}, {"compound_id": 3196439, "pref_name": "2-BROMO-6-METHYLPYRIDINE", "inchikey": "SOHDPICLICFSOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6BrN/c1-5-3-2-4-6(7)8-5/h2-4H,1H3", "smiles": "Cc1cccc(Br)n1"}, {"compound_id": 3261008, "pref_name": "5-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-4-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "VTPTUNHSVKMSOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4S2/c1-4-6(14-5(2)9-4)7-10-11-8(13)12(7)3/h1-3H3,(H,11,13)", "smiles": "CC1=C(SC(=N1)C)C2=NNC(=S)N2C"}, {"compound_id": 3442332, "pref_name": "TRANS-2-(3-(4-TERT-BUTYLPHENYL)-2-METHYLPROPYL)-6-HYDROXY-5,8A-DIMETHYLDECAHYDROISOQUINOLINIUM", "inchikey": "WGLCKRKVHNBWOJ-YOSHQONOSA-N", "inchi": "InChI=1S/C25H41NO/c1-18(15-20-7-9-21(10-8-20)24(3,4)5)16-26-14-12-22-19(2)23(27)11-13-25(22,6)17-26/h7-10,18-19,22-23,27H,11-17H2,1-6H3/t18?,19-,22-,23-,25+/m0/s1", "smiles": "CC(CN1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1)Cc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3434635, "pref_name": "((2R,3S,5R)-3-ACETOXY-5-(3-(PHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-2-YL)METHYL ACETATE", "inchikey": "KXUPQFMEVDYYOZ-ARFHVFGLSA-N", "inchi": "InChI=1S/C17H19N3O7Se/c1-11(21)25-9-15-14(26-12(2)22)8-16(27-15)20-10-18-17(19-20)28(23,24)13-6-4-3-5-7-13/h3-7,10,14-16H,8-9H2,1-2H3/t14-,15+,16+/m0/s1", "smiles": "CC(=O)OC[C@H]1O[C@H](C[C@@H]1OC(=O)C)n2cnc(n2)[Se](=O)(=O)c3ccccc3"}, {"compound_id": 3244602, "pref_name": "DIMETHYL 4-(METHYLTHIO)PHENYL PHOSPHATE", "inchikey": "BUDNNLHZOCBLAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3", "smiles": "CO[P](=O)(OC)Oc1ccc(SC)cc1"}, {"compound_id": 3428007, "pref_name": "3-(4-BENZYL-PIPERAZIN-1-YL)-N-(2-ETHYL-PHENYL)-PROPIONAMIDE ", "inchikey": "SOMANSAYQLKRSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-22(26)12-13-24-14-16-25(17-15-24)18-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)", "smiles": "CCc1ccccc1NC(=O)CCN2CCN(Cc3ccccc3)CC2"}, {"compound_id": 3208100, "pref_name": "TITANIUM NITRIDE", "inchikey": "NRTOMJZYCJJWKI-UHFFFAOYSA-N", "inchi": "InChI=1S/N.Ti", "smiles": "N#[Ti]"}, {"compound_id": 3195209, "pref_name": "[(3R,6R)-6-(METHYLAMINO)-4,4-DIPHENYLHEPTAN-3-YL] ACETATE", "inchikey": "VWCUGCYZZGRKEE-DYESRHJHSA-N", "inchi": "InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/t17-,21-/m1/s1", "smiles": "CC[C@H](C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1)OC(=O)C"}, {"compound_id": 3441175, "pref_name": "6-BROMO-2-(FURAN-2-YL)CHROMAN-4-ONE", "inchikey": "NLOKGSWTOVIFSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9BrO3/c14-8-3-4-11-9(6-8)10(15)7-13(17-11)12-2-1-5-16-12/h1-6,13H,7H2", "smiles": "Brc1ccc2OC(CC(=O)c2c1)c3occc3"}, {"compound_id": 2124429, "pref_name": "LAMOTRIGINE", "inchikey": "PYZRQGJRPPTADH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)", "smiles": "Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1"}, {"compound_id": 3236863, "pref_name": "ISOPROPYL METHOXY- CINNAMATE", "inchikey": "XATKDVHSLQMHSY-RMKNXTFCSA-N", "inchi": "InChI=1S/C13H16O3/c1-10(2)16-13(14)9-6-11-4-7-12(15-3)8-5-11/h4-10H,1-3H3/b9-6+", "smiles": "COc1ccc(C=CC(=O)OC(C)C)cc1"}, {"compound_id": 3206279, "pref_name": "ESAFLOXACIN", "inchikey": "BQDVLIDLHOSQHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17FN4O3/c1-2-19-7-10(15(22)23)12(21)9-5-11(16)14(18-13(9)19)20-4-3-8(17)6-20/h5,7-8H,2-4,6,17H2,1H3,(H,22,23)", "smiles": "CCN1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N3CCC(N)C3"}, {"compound_id": 3452323, "pref_name": "2-(2-((4-HYDROXY-3-METHOXYBENZYLIDENE)HYDRAZONO)-3-P-TOLYL-2,3-DIHYDROTHIAZOL-4-YL)BENZENE-1,4-DIOL", "inchikey": "CGCMKXOSENFKNG-KYMYYYNMSA-N", "inchi": "InChI=1S/C24H21N3O4S/c1-15-3-6-17(7-4-15)27-20(19-12-18(28)8-10-21(19)29)14-32-24(27)26-25-13-16-5-9-22(30)23(11-16)31-2/h3-14,28-30H,1-2H3/b25-13+,26-24-", "smiles": "COc1cc(\\C=N\\N=C\\2/SC=C(N2c3ccc(C)cc3)c4cc(O)ccc4O)ccc1O"}, {"compound_id": 3243632, "pref_name": "N-[4-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]-4-[(DIMETHYLAMINO)SULPHONYL]BENZAMIDE", "inchikey": "YUITVXXZMQHAMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C30H23N3O6S/c1-33(2)40(38,39)20-14-12-19(13-15-20)30(37)32-24-17-16-23(31-29(36)18-8-4-3-5-9-18)25-26(24)28(35)22-11-7-6-10-21(22)27(25)34/h3-17H,1-2H3,(H,31,36)(H,32,37)", "smiles": "O=C(NC1=CC=C(NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(C)C)C=3C(=O)C=4C=CC=CC4C(=O)C13)C=5C=CC=CC5"}, {"compound_id": 2123344, "pref_name": "CEFACLOR", "inchikey": "WKJGTOYAEQDNIA-IOOZKYRYSA-N", "inchi": "InChI=1S/C15H14ClN3O4S.H2O/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7;/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23);1H2/t9-,10-,14-;/m1./s1", "smiles": "N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1.O"}, {"compound_id": 2324516, "pref_name": "INUPADENANT", "inchikey": "QYCCLUSYHJXDEX-RWYGWLOXSA-N", "inchi": "InChI=1S/C25H26F2N8O4S2/c1-41(37)12-11-39-19-14-17(15(26)13-16(19)27)33-7-4-32(5-8-33)6-9-34-22-20(40-25(34)36)23-29-21(18-3-2-10-38-18)31-35(23)24(28)30-22/h2-3,10,13-14H,4-9,11-12H2,1H3,(H2,28,30)/t41-/m0/s1", "smiles": "C[S@+]([O-])CCOc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F"}, {"compound_id": 3427257, "pref_name": "(9-BENZYL-8-BROMO-9H-PURIN-6-YL)-DIMETHYL-AMINE ", "inchikey": "JOBDAXIUTBQUGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14BrN5/c1-19(2)12-11-13(17-9-16-12)20(14(15)18-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "CN(C)c1ncnc2c1nc(Br)n2Cc3ccccc3"}, {"compound_id": 3257023, "pref_name": "HYDROXYCITRONELLAL", "inchikey": "WPFVBOQKRVRMJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3", "smiles": "CC(CCCC(C)(C)O)CC=O"}, {"compound_id": 3239027, "pref_name": "SODIUM 3-(TRIMETHYLSILYL)PROPANE-1-SULPHONATE HYDRATE", "inchikey": "USHJXRFOMFFRJS-UHFFFAOYSA-M", "inchi": "InChI=1/C6H16O3SSi.Na.H2O/c1-11(2,3)6-4-5-10(7,8)9;;/h4-6H2,1-3H3,(H,7,8,9);;1H2/q;+1;/p-1", "smiles": "[Na+].O=S(=O)([O-])CCC[Si](C)(C)C.O"}, {"compound_id": 3226896, "pref_name": "4'-BROMO-O-ACETOTOLUIDIDE", "inchikey": "IJZSFOIZVXCSFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10BrNO/c1-6-5-8(10)3-4-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)", "smiles": "CC(=O)Nc1ccc(Br)cc1C"}, {"compound_id": 3444408, "pref_name": "3-HYDROXYCYCLOBUTANE-1,2-DIONE", "inchikey": "YNWBKXOSXCJJBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O3/c5-2-1-3(6)4(2)7/h2,5H,1H2", "smiles": "OC1CC(=O)C1=O"}, {"compound_id": 3196341, "pref_name": "ETHANOL, 2-[2-(BENZOYLOXY)ETHOXY]-", "inchikey": "DNUPYEDSAQDUSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c12-6-7-14-8-9-15-11(13)10-4-2-1-3-5-10/h1-5,12H,6-9H2", "smiles": "OCCOCCOC(=O)c1ccccc1"}, {"compound_id": 3245381, "pref_name": "DISODIUM 5-[[4'-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-3-METHYLSALICYLATE", "inchikey": "MZXMXFDRJVJSAB-UHFFFAOYSA-L", "inchi": "InChI=1/C32H28N6O7S.2Na/c1-17-13-21(5-11-27(17)34-33-23-15-19(3)30(39)26(16-23)32(41)42)22-6-12-28(18(2)14-22)35-36-29-20(4)37-38(31(29)40)24-7-9-25(10-8-24)46(43,44)45;;/h5-16,29,39H,1-4H3,(H,41,42)(H,43,44,45);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2C)C3=CC=C(N=NC4C(=O)N(N=C4C)C5=CC=C(C=C5)S(=O)(=O)[O-])C(=C3)C)=CC(=C1O)C"}, {"compound_id": 3209057, "pref_name": "CARPESIOLIN", "inchikey": "IOUNDPHKKPZPKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3", "smiles": "CC1CC2OC(=O)C(=C)C2C(O)C2(C)C1CCC2=O"}, {"compound_id": 3214872, "pref_name": "PHENMEDIPHAM", "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)", "smiles": "COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1"}, {"compound_id": 3201551, "pref_name": "5-CHLORO-ALPHA,ALPHA,ALPHA-TRIFLUORO-2-NITROTOLUENE", "inchikey": "CFPIGEXZPWTNOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3ClF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H", "smiles": "[O-][N+](=O)c1ccc(Cl)cc1C(F)(F)F"}, {"compound_id": 3429034, "pref_name": "2-[3-(4-AMINO-5-PHENYL-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-BENZYLAMINO]-ETHANOL ", "inchikey": "MDPXBTVEVMPBMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N5O/c22-20-19-18(16-6-2-1-3-7-16)13-26(21(19)25-14-24-20)17-8-4-5-15(11-17)12-23-9-10-27/h1-8,11,13-14,23,27H,9-10,12H2,(H2,22,24,25)", "smiles": "Nc1ncnc2c1c(cn2c3cccc(CNCCO)c3)c4ccccc4"}, {"compound_id": 3445673, "pref_name": "3-ISOCORYNANTHEOL", "inchikey": "KBMIVGVAJKVWBU-QWQRMKEZSA-N", "inchi": "InChI=1S/C19H26N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,13-14,18,20,22H,2,7-12H2,1H3/t13-,14+,18-/m1/s1", "smiles": "CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1CCO"}, {"compound_id": 3256956, "pref_name": "PIPERAZINE, 1-(3-CHLOROPROPYL)-4-METHYL-", "inchikey": "AUERUDPETOKUPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17ClN2/c1-10-5-7-11(8-6-10)4-2-3-9/h2-8H2,1H3", "smiles": "CN1CCN(CCCCl)CC1"}, {"compound_id": 3258154, "pref_name": "(1R,2S,5R)-5-METHYL-2-(PROPAN-2-YL)CYCLOHEXYL 5-(4-AMINO-5-FLUORO-2-OXOPYRIMIDIN-1(2H)-YL)-1,3-OXATHIOLANE-2-CARBOXYLATE", "inchikey": "AUTCQXVTOIJYOT-URSAWGJDSA-N", "inchi": "InChI=1S/C18H26FN3O4S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)22-7-12(19)15(20)21-18(22)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H2,20,21,24)/t10-,11+,13-,14?,17?/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1OC(CS1)n1cc(F)c(N)nc1=O"}, {"compound_id": 3208884, "pref_name": "MC\u2010HPHR", "inchikey": "JBHWKMHTUYRELH-CKWYSMNFSA-N", "inchi": "InChI=1S/C53H74N10O12/c1-30(28-31(2)42(75-8)29-37-18-13-10-14-19-37)21-23-38-32(3)45(65)61-41(51(71)72)25-26-43(64)63(7)35(6)48(68)57-34(5)47(67)60-40(24-22-36-16-11-9-12-17-36)50(70)62-44(52(73)74)33(4)46(66)59-39(49(69)58-38)20-15-27-56-53(54)55/h9-14,16-19,21,23,28,31-34,38-42,44H,6,15,20,22,24-27,29H2,1-5,7-8H3,(H,57,68)(H,58,69)(H,59,66)(H,60,67)(H,61,65)(H,62,70)(H,71,72)(H,73,74)(H4,54,55,56)/b23-21+,30-28+/t31-,32-,33-,34+,38-,39-,40-,41+,42-,44+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=CC=C3)=O)=O)=O)=O"}, {"compound_id": 3449606, "pref_name": "(R)-6-CHLORO-N2-ETHYL-N2-ISOPROPYL-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "XZBUOKBGYBLVFE-GFCCVEGCSA-N", "inchi": "InChI=1S/C16H22ClN5/c1-5-22(11(2)3)16-20-14(17)19-15(21-16)18-12(4)13-9-7-6-8-10-13/h6-12H,5H2,1-4H3,(H,18,19,20,21)/t12-/m1/s1", "smiles": "CCN(C(C)C)c1nc(Cl)nc(N[C@H](C)c2ccccc2)n1"}, {"compound_id": 3204374, "pref_name": "1-BUTANONE, 1-(4-BROMOPHENYL)-", "inchikey": "HOIDKJFWEVIJAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3", "smiles": "CCCC(=O)c1ccc(Br)cc1"}, {"compound_id": 3459906, "pref_name": "2'-AMINO-1-(3-BROMOPROPYL)-2,5'-DIOXO-5'H-SPIRO[INDOLINE-3,4'-PYRANO[3,2-C]CHROMENE]-3'-CARBONITRILE", "inchikey": "DBXZCIYJGSEFCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16BrN3O4/c24-10-5-11-27-16-8-3-2-7-14(16)23(22(27)29)15(12-25)20(26)31-19-13-6-1-4-9-17(13)30-21(28)18(19)23/h1-4,6-9H,5,10-11,26H2", "smiles": "NC1=C(C#N)C2(C(=O)N(CCCBr)c3ccccc23)C4=C(O1)c5ccccc5OC4=O"}, {"compound_id": 3441559, "pref_name": "1-ETHOXY-4-PENTOXYBENZENE", "inchikey": "YKOSOMSRGYJYMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-3-5-6-11-15-13-9-7-12(8-10-13)14-4-2/h7-10H,3-6,11H2,1-2H3", "smiles": "CCCCCOc1ccc(OCC)cc1"}, {"compound_id": 3212940, "pref_name": "TIOXIC ACID", "inchikey": "VUUPJGYIOAVFAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O4S/c1-3-16-6-7(13(18)19)11(17)10-8(16)4-5-9-12(10)21-14(20)15(9)2/h4-6H,3H2,1-2H3,(H,18,19)", "smiles": "CCN1C=C(C(O)=O)C(=O)c2c3SC(=O)N(C)c3ccc12"}, {"compound_id": 3459350, "pref_name": "2-(1H-INDOL-3-YL)-5-NITRO-1H-BENZIMIDAZOLE", "inchikey": "DFGSYXYAZFSUEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N4O2/c20-19(21)9-5-6-13-14(7-9)18-15(17-13)11-8-16-12-4-2-1-3-10(11)12/h1-8,16H,(H,17,18)", "smiles": "[O-][N+](=O)c1ccc2[nH]c(nc2c1)c3c[nH]c4ccccc34"}, {"compound_id": 3256561, "pref_name": "BIS(2-(PERFLUORODODECYL)ETHYL) HYDROGEN PHOSPHATE", "inchikey": "BRIQAVTVXOWEGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H9F50O4P/c29-5(30,7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(53,54)19(57,58)21(61,62)23(65,66)25(69,70)27(73,74)75)1-3-81-83(79,80)82-4-2-6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)18(55,56)20(59,60)22(63,64)24(67,68)26(71,72)28(76,77)78/h1-4H2,(H,79,80)", "smiles": "C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO[P](=O)(OCCC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3459234, "pref_name": "7-(4-METHOXYPHENYL)-9-PHENYL-7H-PYRROLO[3,2-E][1,2,4]TRIAZOLO[4,3-C]PYRIMIDINE", "inchikey": "PXGDYWBQNROEIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N5O/c1-26-16-9-7-15(8-10-16)25-11-17(14-5-3-2-4-6-14)18-19(25)21-12-24-13-22-23-20(18)24/h2-13,18-19H,1H3", "smiles": "COc1ccc(cc1)N2C=C(C3C2N=Cn4cnnc34)c5ccccc5"}, {"compound_id": 3453593, "pref_name": "(Z)-2,5-DIFLUORO-N-(OXAZOLIDIN-2-YLIDENE)ANILINE", "inchikey": "RBJXTNJUVACAFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8F2N2O/c10-6-1-2-7(11)8(5-6)13-9-12-3-4-14-9/h1-2,5H,3-4H2,(H,12,13)", "smiles": "Fc1ccc(F)c(c1)\\N=C/2\\NCCO2"}, {"compound_id": 3449790, "pref_name": "1-ISOBUTYL-4-(3-PROPOXYPROPOXY)BENZENE", "inchikey": "QBBBAIKILBQEET-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-4-10-17-11-5-12-18-16-8-6-15(7-9-16)13-14(2)3/h6-9,14H,4-5,10-13H2,1-3H3", "smiles": "CCCOCCCOc1ccc(CC(C)C)cc1"}, {"compound_id": 3444830, "pref_name": "5-(((2,4-DICHLOROBENZYL)(PHENETHYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "QXLFIWWJJLWFPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23Cl2NO2/c1-28-23-10-7-18(13-22(23)27)15-26(12-11-17-5-3-2-4-6-17)16-19-8-9-20(24)14-21(19)25/h2-10,13-14,27H,11-12,15-16H2,1H3", "smiles": "COc1ccc(CN(CCc2ccccc2)Cc3ccc(Cl)cc3Cl)cc1O"}, {"compound_id": 3222375, "pref_name": "7-BENZOTHIAZOLESULFONIC ACID, 2-[4-[2-[1-[[(2-METHOXY-5-METHYL-4-SULFOPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]DIAZENYL]PHENYL]-6-METHYL-, AMMONIUM SODIUM SALT (1:1:1)", "inchikey": "BPSOMXDZJFRMBW-NFOZGECASA-M", "inchi": "InChI=1S/C26H24N4O9S3/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38)/b30-29+/t22-/m0/s1", "smiles": "[NH4+].[Na+].COc1c(NC(=O)C(N=Nc2ccc(cc2)c2nc3c(s2)c(c(C)cc3)S(=O)(=O)[O-])C(=O)C)cc(C)c(c1)S(=O)(=O)[O-]"}, {"compound_id": 3437977, "pref_name": "ETHYL 2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)-3-(4-NITROPHENYL)ACRYLATE", "inchikey": "LWROWIYVIJYLTF-HZHRSRAPSA-N", "inchi": "InChI=1S/C27H22N2O7S/c1-2-35-26(31)23(15-17-3-9-20(10-4-17)29(33)34)19-7-13-22(14-8-19)36-21-11-5-18(6-12-21)16-24-25(30)28-27(32)37-24/h3-15,24H,2,16H2,1H3,(H,28,30,32)/b23-15+", "smiles": "CCOC(=O)\\C(=C\\c1ccc(cc1)[N+](=O)[O-])\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3448114, "pref_name": "(+/-)-(1S,3AS,4R,6AR)-1-(3-(CHLOROMETHYL)-7-METHOXY-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)-4-(2,6-DIMETHOXYPHENOXY)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "BKURZQDTNXVDHR-PLNXDHSZSA-N", "inchi": "InChI=1S/C24H27ClO9/c1-27-16-5-4-6-17(28-2)22(16)34-23-24(26)12-32-21(15(24)11-31-23)14-7-20-19(8-18(14)29-3)30-10-13(9-25)33-20/h4-8,13,15,21,23,26H,9-12H2,1-3H3/t13?,15-,21-,23-,24-/m1/s1", "smiles": "COc1cccc(OC)c1O[C@H]2OC[C@@H]3[C@H](OC[C@]23O)c4cc5OC(CCl)COc5cc4OC"}, {"compound_id": 3231075, "pref_name": "2,3-DIHYDRO-1H-PYRROLO(1,2-A)BENZIMIDAZOLE", "inchikey": "RUFZNDNBXKOZQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c1-2-5-9-8(4-1)11-10-6-3-7-12(9)10/h1-2,4-5H,3,6-7H2", "smiles": "C1Cn2c(C1)nc1c2cccc1"}, {"compound_id": 3223590, "pref_name": "4,4'-BIPHENYLDIOL", "inchikey": "VCCBEIPGXKNHFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H", "smiles": "Oc1ccc(cc1)-c1ccc(O)cc1"}, {"compound_id": 3234532, "pref_name": "4-AMINOAZOBENZENE", "inchikey": "QPQKUYVSJWQSDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2", "smiles": "Nc1ccc(cc1)N=Nc1ccccc1"}, {"compound_id": 3258539, "pref_name": "ISOPENTYL MYRISTATE", "inchikey": "AISCBZKHUSXEOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(20)21-17-16-18(2)3/h18H,4-17H2,1-3H3", "smiles": "CCCCCCCCCCCCCC(=O)OCCC(C)C"}, {"compound_id": 2322072, "pref_name": "PHENAZOCINE HYDROBROMIDE", "inchikey": "MNMGNPZLUMHSKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO.BrH/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17;/h3-9,15-16,21,24H,10-14H2,1-2H3;1H", "smiles": "Br.CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1"}, {"compound_id": 2124118, "pref_name": "GLYCOPYRROLATE", "inchikey": "VPNYRYCIDCJBOM-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1", "smiles": "C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-]"}, {"compound_id": 3257116, "pref_name": "VINERINE", "inchikey": "SRKHGHLMEDVZRX-CHWCZTQMSA-N", "smiles": "C[C@H]1[C@@H]2CN3CC[C@]4([C@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=C(C=C(C=C5)OC)NC4=O"}, {"compound_id": 3236746, "pref_name": "ACETAMIDE, N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]-", "inchikey": "WFFKSTRPZWRBEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26)/b22-21+", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3438590, "pref_name": "1-[1-(4-FLUOROPHENYL)BUT-3-ENYL]NAPHTHALEN-2-OL", "inchikey": "LZQFOSPCGDNZAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FO/c1-2-5-17(15-8-11-16(21)12-9-15)20-18-7-4-3-6-14(18)10-13-19(20)22/h2-4,6-13,17,22H,1,5H2", "smiles": "Oc1ccc2ccccc2c1C(CC=C)c3ccc(F)cc3"}, {"compound_id": 3207703, "pref_name": "4-AMINO-4'-FLUORO-3-NITROBENZOPHENONE", "inchikey": "WGHPYSRSLNIWOT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9FN2O3/c14-10-4-1-8(2-5-10)13(17)9-3-6-11(15)12(7-9)16(18)19/h1-7H,15H2", "smiles": "O=C(C1=CC=C(F)C=C1)C2=CC=C(N)C(=C2)[N+](=O)[O-]"}, {"compound_id": 3436861, "pref_name": "(Z)-N,N-DIBENZYL-2-BENZYLIDENEHYDRAZINECARBOTHIOAMIDE", "inchikey": "SLFYNLIQGMMJRH-KQWNVCNZSA-N", "inchi": "InChI=1S/C22H21N3S/c26-22(24-23-16-19-10-4-1-5-11-19)25(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-16H,17-18H2,(H,24,26)/b23-16-", "smiles": "S=C(N\\N=C/c1ccccc1)N(Cc2ccccc2)Cc3ccccc3"}, {"compound_id": 3449797, "pref_name": "3-(4-(PENTAN-3-YLOXY)PHENOXY)PROPANAL O-ISOPROPYL OXIME", "inchikey": "BTERSLVHOGVBSY-LDADJPATSA-N", "inchi": "InChI=1S/C17H27NO3/c1-5-15(6-2)20-17-10-8-16(9-11-17)19-13-7-12-18-21-14(3)4/h8-12,14-15H,5-7,13H2,1-4H3/b18-12+", "smiles": "CCC(CC)Oc1ccc(OCC\\C=N\\OC(C)C)cc1"}, {"compound_id": 3236405, "pref_name": "(4-METHOXYPHENYL) DIPHENYLMETHANOL", "inchikey": "WCRRRAKYYPJJMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3", "smiles": "COc1ccc(cc1)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3202097, "pref_name": "(1S)-1,3,3-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-ONE", "inchikey": "LHXDLQBQYFFVNW-MHPPCMCBSA-N", "inchi": "InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3", "smiles": "C[C@]12CCC(C1)C(C)(C)C2=O"}, {"compound_id": 2319976, "pref_name": "MEDRONIC ACID", "inchikey": "MBKDYNNUVRNNRF-UHFFFAOYSA-N", "inchi": "InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)", "smiles": "O=P(O)(O)CP(=O)(O)O"}, {"compound_id": 3233150, "pref_name": "N-BUTYL-N'-NITRO-N-NITROSOGUANIDINE", "inchikey": "FJNCPBNCTRDXFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N5O3/c1-2-3-4-9(8-11)5(6)7-10(12)13/h2-4H2,1H3,(H2,6,7)", "smiles": "CCCCN(N=O)/C(=N/[N+](=O)[O-])/N"}, {"compound_id": 3221918, "pref_name": "6,15-DIMETHOXYBENZO(B)NAPHTH(1',2',3':1,8)ISOQUINO(5,4-HI)THEBENIDINE-9,18-DIONE", "inchikey": "BLKCDOIRQUQMOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H50N2O4/c1-39-33-27-19-11-13-22-26-24(19)28(34(40-2)36-30(26)16-8-4-6-10-18(16)32(22)38)20-12-14-21-25(23(20)27)29(35-33)15-7-3-5-9-17(15)31(21)37/h15-30,33-36H,3-14H2,1-2H3/t15-,16-,17-,18+,19+,20+,21+,22+,23+,24-,25+,26-,27+,28-,29+,30+,33+,34+/m1/s1", "smiles": "COc1c2c3c4c(c(OC)nc5c6ccccc6C(=O)c(cc3)c45)c3c2c2c(cc3)C(=O)c3ccccc3c2n1"}, {"compound_id": 3205749, "pref_name": "2-PROPENAL, 2-METHYL-3-[4-(1-METHYLETHYL)PHENYL]-", "inchikey": "YCAMGBSPHGCQDC-DHZHZOJOSA-N", "inchi": "InChI=1S/C13H16O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-10H,1-3H3/b11-8+", "smiles": "CC(C)c1ccc(cc1)C=C(/C)C=O"}, {"compound_id": 3247154, "pref_name": "1,4-BENZENEDIAMINE, 2,5-DIETHOXY-N,N-DIETHYL-", "inchikey": "ILVYHPABHVLWQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N2O2/c1-5-16(6-2)12-10-13(17-7-3)11(15)9-14(12)18-8-4/h9-10H,5-8,15H2,1-4H3", "smiles": "CCOc1cc(N)c(OCC)cc1N(CC)CC"}, {"compound_id": 3193104, "pref_name": "METHYL 12-METHOXY-13-(17-METHOXY-17-OXOVOBASAN-3A-YL)IBOGAMINE-18-CARBOXYLATE", "inchikey": "VCMIRXRRQJNZJT-ZNLRHDTNSA-N", "inchi": "InChI=1/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3", "smiles": "O=C(OC)C1C2C(=CC)CN(C)C1CC=3C=4C=CC=CC4NC3C(C5=CC=6NC7=C(C6C=C5OC)CCN8CC9CC(CC)C8C7(C(=O)OC)C9)C2"}, {"compound_id": 3248374, "pref_name": "ETHANAMINE, 2,2-DIETHOXY-", "inchikey": "HJKLEAOXCZIMPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO2/c1-3-8-6(5-7)9-4-2/h6H,3-5,7H2,1-2H3", "smiles": "CCOC(CN)OCC"}, {"compound_id": 3443864, "pref_name": "6-(4-AMINO-1-(4-(3-NITROPHENYL)-3-OXOBUTYL)-5-THIOXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)-9-FLUORO-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-2H-[1,4]OXAZINO[2,3,4-IJ]QUINOLIN-7(3H)-ONE", "inchikey": "BBCPXCJOMTXTMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31FN8O5S/c1-17-16-43-27-24-21(14-23(30)25(27)34-10-8-33(2)9-11-34)26(40)22(15-35(17)24)28-32-36(29(44)37(28)31)7-6-20(39)13-18-4-3-5-19(12-18)38(41)42/h3-5,12,14-15,17H,6-11,13,16,31H2,1-2H3", "smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C5=NN(CCC(=O)Cc6cccc(c6)[N+](=O)[O-])C(=S)N5N"}, {"compound_id": 3434486, "pref_name": "O,O'-DI-N-BUTYLPHENYL[3-((S)-1-CYCLOHEXYLETHYL)THIOUREIDO]METHYLPHOSPHONATE", "inchikey": "WVZVDUPVYLAVDO-AJZOCDQUSA-N", "inchi": "InChI=1S/C24H41N2O3PS/c1-4-6-18-28-30(27,29-19-7-5-2)23(22-16-12-9-13-17-22)26-24(31)25-20(3)21-14-10-8-11-15-21/h9,12-13,16-17,20-21,23H,4-8,10-11,14-15,18-19H2,1-3H3,(H2,25,26,31)/t20-,23?/m0/s1", "smiles": "CCCCOP(=O)(OCCCC)C(NC(=S)N[C@@H](C)C1CCCCC1)c2ccccc2"}, {"compound_id": 3213905, "pref_name": "NEQUINATE", "inchikey": "NNOPDLNHPOLRRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)", "smiles": "CCCCc1cc2c([nH]cc(C(=O)OC)c2=O)cc1OCc1ccccc1"}, {"compound_id": 3254125, "pref_name": "PROPANENITRILE, 3-[2-(DIMETHYLAMINO)ETHOXY]-", "inchikey": "MNAXYNVBGBASIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O/c1-9(2)5-7-10-6-3-4-8/h3,5-7H2,1-2H3", "smiles": "CN(C)CCOCCC#N"}, {"compound_id": 2127736, "pref_name": "PENCLOMEDINE", "inchikey": "DZVPGIORVGSQMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl5NO2/c1-15-5-3(9)6(8(11,12)13)14-7(16-2)4(5)10/h1-2H3", "smiles": "COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC)c1Cl"}, {"compound_id": 3243344, "pref_name": "HEXAHYDROPENTALENONE", "inchikey": "RCMSABHBOBOMFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c9-8-5-4-6-2-1-3-7(6)8/h1-5H2", "smiles": "O=C1CCC2=C1CCC2"}, {"compound_id": 3237471, "pref_name": "DIHYDROANDROSTENDIONE", "inchikey": "RAJWOBJTTGJROA-WZNAKSSCSA-N", "inchi": "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O"}, {"compound_id": 3452837, "pref_name": "ETHYL(2S, 3R)-2-({[1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}AMINO)-3-METHYL PENTANOATE", "inchikey": "DCXQZFZKQSBHPE-PXAZEXFGSA-N", "inchi": "InChI=1S/C21H25F3N2O4/c1-5-12(4)17(20(29)30-7-3)25-19(28)15-11-26(6-2)16-10-13(21(22,23)24)8-9-14(16)18(15)27/h8-12,17H,5-7H2,1-4H3,(H,25,28)/t12-,17+/m1/s1", "smiles": "CCOC(=O)[C@@H](NC(=O)C1=CN(CC)c2cc(ccc2C1=O)C(F)(F)F)[C@H](C)CC"}, {"compound_id": 3232275, "pref_name": "2'-METHOXYFLAVONE", "inchikey": "YEHDMSUNJUONMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-18-14-8-4-3-7-12(14)16-10-13(17)11-6-2-5-9-15(11)19-16/h2-10H,1H3", "smiles": "COC1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2"}, {"compound_id": 3194378, "pref_name": "1-AMINO-4-((4-CHLORO-3-SULPHOPHENYL)AMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "KGIBPJBSPMINCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClN2O8S2/c21-12-6-5-9(7-14(12)32(26,27)28)23-13-8-15(33(29,30)31)18(22)17-16(13)19(24)10-3-1-2-4-11(10)20(17)25/h1-8,23H,22H2,(H,26,27,28)(H,29,30,31)", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2cc(c(Cl)cc2)S(=O)(=O)O)cc1S(=O)(=O)O"}, {"compound_id": 3441718, "pref_name": "(1R,3S,4AS,8S,8AS)-7,8-BIS(HYDROXYMETHYL)-3,8A-DIMETHYL-4-METHYLENE-1,2,3,4,4A,5,8,8A-OCTAHYDRONAPHTHALEN-1-YL CINNAMATE", "inchikey": "VTIFJQDCHVYKFM-PKCWWXAYSA-N", "inchi": "InChI=1S/C24H30O4/c1-16-13-22(28-23(27)12-9-18-7-5-4-6-8-18)24(3)20(17(16)2)11-10-19(14-25)21(24)15-26/h4-10,12,16,20-22,25-26H,2,11,13-15H2,1,3H3/b12-9+/t16-,20-,21-,22+,24-/m0/s1", "smiles": "C[C@H]1C[C@@H](OC(=O)\\C=C\\c2ccccc2)[C@]3(C)[C@@H](CO)C(=CC[C@H]3C1=C)CO"}, {"compound_id": 3209312, "pref_name": "2:2 FLUOROTELOMER IODIDE", "inchikey": "PPXVPFPTMXFUDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4F5I/c5-3(6,1-2-10)4(7,8)9/h1-2H2", "smiles": "FC(F)(F)C(F)(F)CCI"}, {"compound_id": 3202855, "pref_name": "ETHYL 5-HYDROXY-2-METHYLINDOLE-3-CARBOXYLATE", "inchikey": "BSNHKSUAAMJXBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)[nH]c2c1cc(O)cc2"}, {"compound_id": 3454915, "pref_name": "(E)-2-(2-((3-(DIMETHYLAMINO)PHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "FMNYETGKVNNCOE-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H23N3O3/c1-20-19(23)18(21-24-4)17-11-6-5-8-14(17)13-25-16-10-7-9-15(12-16)22(2)3/h5-12H,13H2,1-4H3,(H,20,23)/b21-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(c2)N(C)C"}, {"compound_id": 3216849, "pref_name": "4-PYRIDINYLACETONE", "inchikey": "ILRVKOYYFFNXDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3", "smiles": "CC(=O)Cc1ccncc1"}, {"compound_id": 3432372, "pref_name": "1-(3-(FURAN-2-YL)-4,5-DIHYDRO-5-(2,3-DICHLOROPHENYL)-PYRAZOL-1-YL)ETHANONE ", "inchikey": "HHINKWMIRPCUFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2N2O2/c1-9(20)19-13(10-4-2-5-11(16)15(10)17)8-12(18-19)14-6-3-7-21-14/h2-7,13H,8H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2cccc(Cl)c2Cl)c3occc3"}, {"compound_id": 3210173, "pref_name": "MONODESETHYL QUINACRINE, DIHYDROCHLORIDE", "inchikey": "PLRMAPKCAIMEDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26ClN3O/c1-4-23-11-5-6-14(2)24-21-17-9-7-15(22)12-20(17)25-19-10-8-16(26-3)13-18(19)21/h7-10,12-14,23H,4-6,11H2,1-3H3,(H,24,25)", "smiles": "CCNCCCC(C)N=c1c2ccc(cc2[nH]c2ccc(cc12)OC)Cl"}, {"compound_id": 2320158, "pref_name": "PHENETHICILLIN", "inchikey": "NONJJLVGHLVQQM-JHXYUMNGSA-N", "inchi": "InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1", "smiles": "CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O"}, {"compound_id": 3459960, "pref_name": "4-AMINO-N-((4-OXO-3-M-TOLYL-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "UXKNAYBJZIUJAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O3S/c1-15-5-4-6-17(13-15)26-21(25-20-8-3-2-7-19(20)22(26)27)14-24-30(28,29)18-11-9-16(23)10-12-18/h2-13,24H,14,23H2,1H3", "smiles": "Cc1cccc(c1)N2C(=Nc3ccccc3C2=O)CNS(=O)(=O)c4ccc(N)cc4"}, {"compound_id": 3436309, "pref_name": "4-(4-{[2-(4-(4-CHLOROPHENYL)-1,3-THIAZOL-2-YL)HYDRAZONO]METHYL}-3-PHENYL-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "QWOYKAOZTFKYKW-CCVNUDIWSA-N", "inchi": "InChI=1S/C25H19ClN6O2S2/c26-20-8-6-17(7-9-20)23-16-35-25(29-23)30-28-14-19-15-32(31-24(19)18-4-2-1-3-5-18)21-10-12-22(13-11-21)36(27,33)34/h1-16H,(H,29,30)(H2,27,33,34)/b28-14+", "smiles": "NS(=O)(=O)c1ccc(cc1)n2cc(\\C=N\\Nc3nc(cs3)c4ccc(Cl)cc4)c(n2)c5ccccc5"}, {"compound_id": 3247812, "pref_name": "CARVACRYL METHYL ETHER", "inchikey": "YVLHTQPPMZOCOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-8H,1-4H3", "smiles": "COc1cc(ccc1C)C(C)C"}, {"compound_id": 3246784, "pref_name": "4-HYDROXYOCTENAL", "inchikey": "PYWFGGNTBVBZAT-GQCTYLIASA-N", "inchi": "InChI=1S/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h4,6-8,10H,2-3,5H2,1H3/b6-4+", "smiles": "[H]C(C=O)=C([H])C(O)CCCC"}, {"compound_id": 3446154, "pref_name": "3-[N-(4-METHYLPHENYL-2-THIOXO-2,3-DIHYDROTHIAZOL-3-YL)AMINOCARBONYLMETHYL]-2(1H)-QUINOXALINONE", "inchikey": "YBTDLWDSMDFQJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O2S2/c1-12-6-8-13(9-7-12)17-11-28-20(27)24(17)23-18(25)10-16-19(26)22-15-5-3-2-4-14(15)21-16/h2-9,11H,10H2,1H3,(H,22,26)(H,23,25)", "smiles": "Cc1ccc(cc1)C2=CSC(=S)N2NC(=O)CC3=Nc4ccccc4NC3=O"}, {"compound_id": 3444327, "pref_name": "(1S,4AS,10AR)-7-ISOPROPYL-1,4A-DIMETHYL-1-O-TOLYL-1,2,3,4,4A,5,6,7,8,9,10,10A-DODECAHYDROPHENANTHRENE", "inchikey": "FVXDBVLHFWCCQV-HEPOIJRFSA-N", "inchi": "InChI=1S/C26H38/c1-18(2)20-11-13-23-21(17-20)12-14-24-25(4,15-8-16-26(23,24)5)22-10-7-6-9-19(22)3/h6-7,9-10,18,20,24H,8,11-17H2,1-5H3/t20?,24-,25+,26+/m0/s1", "smiles": "CC(C)C1CCC2=C(CC[C@@H]3[C@]2(C)CCC[C@]3(C)c4ccccc4C)C1"}, {"compound_id": 3227870, "pref_name": "6-O-DESMETHYL DONEPEZIL", "inchikey": "DJRBBQJREIMIEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO3/c1-27-22-13-18-12-19(23(26)20(18)14-21(22)25)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3", "smiles": "COc1cc2CC(CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1O"}, {"compound_id": 3455596, "pref_name": "1-ISOPROPYL-5-(3-PHENOXYPHENYL)IMIDAZOLE", "inchikey": "JHABDJYTNVMVGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O/c1-14(2)20-13-19-12-18(20)15-7-6-10-17(11-15)21-16-8-4-3-5-9-16/h3-14H,1-2H3", "smiles": "CC(C)n1cncc1c2cccc(Oc3ccccc3)c2"}, {"compound_id": 2320651, "pref_name": "CLOFOREX", "inchikey": "TZWKUQDQKPYNLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-4-17-12(16)15-13(2,3)9-10-5-7-11(14)8-6-10/h5-8H,4,9H2,1-3H3,(H,15,16)", "smiles": "CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1"}, {"compound_id": 3447090, "pref_name": "XYLOCCENSIN V", "inchikey": "HTMCMJXLLHUKQL-WJXZPDHISA-N", "inchi": "InChI=1S/C35H40O15/c1-16(36)44-22-13-33-30(6)20(11-23(39)42-8)28(4)15-32(30,41)35(47-18(3)38,26(28)45-17(2)37)27-34(33,50-31(7,48-27)49-33)21-12-24(40)46-25(29(21,22)5)19-9-10-43-14-19/h9-10,12,14,20,22,25-27,41H,11,13,15H2,1-8H3/t20-,22-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34+,35-/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@@]2(C)C[C@]3(O)[C@@]1(C)[C@]45C[C@@H](OC(=O)C)[C@]6(C)[C@H](OC(=O)C=C6[C@@]47O[C@](C)(O[C@H]7[C@]3(OC(=O)C)[C@@H]2OC(=O)C)O5)c8cocc8"}, {"compound_id": 3203495, "pref_name": "3-OXO-3-PHENYL-1-(3-THIENYL)PROPYL AMINOMETHANEDITHIOATE", "inchikey": "PEGKBRXZOKOCGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NOS3/c15-14(17)19-13(11-6-7-18-9-11)8-12(16)10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H2,15,17)", "smiles": "C1=CC=C(C=C1)C(=O)CC(C2=CSC=C2)SC(=S)N"}, {"compound_id": 3252158, "pref_name": "2-AMINO-6-NITRO-4-NEOPENTYLPHENOL", "inchikey": "NVKBPXZFYMDQOR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16N2O3/c1-11(2,3)6-7-4-8(12)10(14)9(5-7)13(15)16/h4-5,14H,6,12H2,1-3H3", "smiles": "O=[N+]([O-])C1=CC(=CC(N)=C1O)CC(C)(C)C"}, {"compound_id": 3443557, "pref_name": "(E)-5-(3,5-DIHYDROXYSTYRYL)BENZENE-1,2,3-TRIOL", "inchikey": "PBRNOKNVNSKDQZ-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O5/c15-10-3-8(4-11(16)7-10)1-2-9-5-12(17)14(19)13(18)6-9/h1-7,15-19H/b2-1+", "smiles": "Oc1cc(O)cc(\\C=C\\c2cc(O)c(O)c(O)c2)c1"}, {"compound_id": 2324307, "pref_name": "AZILSARTAN", "inchikey": "KGSXMPPBFPAXLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)", "smiles": "CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1"}, {"compound_id": 2323808, "pref_name": "IOMEPROL", "inchikey": "NJKDOADNQSYQEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)", "smiles": "CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I"}, {"compound_id": 3253984, "pref_name": "CHOLESTA-4,6-DIENE-3\u00df-OL", "inchikey": "KIULDMFHZZHYKZ-DPAQBDIFSA-N", "inchi": "InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,21-25,28H,6-8,11-16H2,1-5H3", "smiles": "OC1C=C2C=CC3C(CCC4(C)C3CCC4C(C)CCCC(C)C)C2(C)CC1"}, {"compound_id": 3260199, "pref_name": "QUILLIFOLINE", "inchikey": "GMZAHGCTRHHQKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24ClNO2/c1-24-20-12-16-8-10-23-9-7-15(14-3-5-17(22)6-4-14)11-19(23)18(16)13-21(20)25-2/h3-6,12-13,15,19H,7-11H2,1-2H3", "smiles": "COc1cc2CCN3CCC(CC3c2cc1OC)c4ccc(Cl)cc4"}, {"compound_id": 3236440, "pref_name": "MC-RM", "inchikey": "GCIDJNJNMDMVFQ-MCUDKQGFSA-N", "inchi": "InChI=1S/C48H72N10O12S/c1-26(24-27(2)37(70-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-34(16-13-22-51-48(49)50)45(65)57-39(47(68)69)29(4)41(61)54-35(21-23-71-9)44(64)53-33/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCSC)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3223441, "pref_name": "ACETONITRILE, IODO-", "inchikey": "VODKOOOHHCAWFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2IN/c3-1-2-4/h1H2", "smiles": "ICC#N"}, {"compound_id": 3460498, "pref_name": "2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-5,7-DIMETHOXYCHROMAN-4-ONE", "inchikey": "AVQDNAMMGLOZKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O7/c1-22-11-7-14(23-2)18-12(20)9-13(26-15(18)8-11)10-5-16(24-3)19(21)17(6-10)25-4/h5-8,13,21H,9H2,1-4H3", "smiles": "COc1cc(OC)c2C(=O)CC(Oc2c1)c3cc(OC)c(O)c(OC)c3"}, {"compound_id": 3231635, "pref_name": "BENZENE SULFONIC ACID, 3.3'-[[6-(4-MORPHOLINYL)-1.3.5-TRIA- ZINE-2.4-DIYL]BIS[IMINO[2-(ACETYLAMINO)-4.1-PHENYLENE]- AZO]]BIS-, DISODIUM SALT", "inchikey": "YZBBSFQXWRJDPR-UHFFFAOYSA-L", "inchi": "InChI=1S/C35H34N12O9S2.2Na/c1-21(48)36-31-19-23(9-11-29(31)45-43-25-5-3-7-27(17-25)57(50,51)52)38-33-40-34(42-35(41-33)47-13-15-56-16-14-47)39-24-10-12-30(32(20-24)37-22(2)49)46-44-26-6-4-8-28(18-26)58(53,54)55;;/h3-12,17-20H,13-16H2,1-2H3,(H,36,48)(H,37,49)(H,50,51,52)(H,53,54,55)(H2,38,39,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].CC(=O)NC1=C(C=CC(NC2=NC(=NC(NC3=CC(NC(C)=O)=C(C=C3)N=NC3=CC=CC(=C3)S([O-])(=O)=O)=N2)N2CCOCC2)=C1)N=NC1=CC=CC(=C1)S([O-])(=O)=O"}, {"compound_id": 3215632, "pref_name": "LANREOTIDE", "inchikey": "PUDHBTGHUJUUFI-SCTWWAJVSA-N", "inchi": "InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)/t30-,38-,40+,41+,42-,43+,44+,45+,46+/m1/s1", "smiles": "CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CSSCC(NC1=O)C(=O)NC(C(C)O)C(N)=O)NC(=O)C(N)Cc1ccc2ccccc2c1"}, {"compound_id": 3198872, "pref_name": "PROTOPORPHYRINOGEN", "inchikey": "PDLRSACZRWHPNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H52N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,17,19-26,28-29,31-32,35,37-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)", "smiles": "CC1C2CC3NC(CC4=C(C)C(C=C)C(=N4)CC5NC(CC(N2)C1CCC(O)=O)C(CCC(O)=O)C5C)C(C=C)C3C"}, {"compound_id": 3429780, "pref_name": "(2S,3S)-2-((1R,4S)-4-([1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YL)CYCLOHEXYL)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXOBUTANAMIDE", "inchikey": "BGSCYJBANJLMBU-LNMJFAINSA-N", "inchi": "InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-11-10-22(23,24)12-29)15-8-6-14(7-9-15)16-4-3-5-17-26-13-27-30(16)17/h3-5,13-15,18-19H,6-12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1", "smiles": "CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CCC(F)(F)C1)[C@@H]2CC[C@H](CC2)c3cccc4ncnn34"}, {"compound_id": 3239056, "pref_name": "4,4'-PROPANE-2,2-DIYLBIS(2-TERT-BUTYLPHENOL)", "inchikey": "ZDRSNHRWLQQICP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32O2/c1-21(2,3)17-13-15(9-11-19(17)24)23(7,8)16-10-12-20(25)18(14-16)22(4,5)6/h9-14,24-25H,1-8H3", "smiles": "CC(C)(C)C1=C(O)C=CC(=C1)C(C)(C)C1=CC(=C(O)C=C1)C(C)(C)C"}, {"compound_id": 3258855, "pref_name": "2-[3-(9-BUTYL-1,1,3,3,5,5,7,7,9,9-DECAMETHYLPENTASILOXANYL)PROPOXY]ETHYL METHACRYLATE", "inchikey": "NEWDMEQZRLPOKM-UHFFFAOYSA-N", "smiles": "CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOCCOC(=O)C(C)=C"}, {"compound_id": 3454484, "pref_name": "(E)-METHYL 2-(2-((3-HEXYL-4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "JKJQYELCTNCHNC-XIEYBQDHSA-N", "inchi": "InChI=1S/C28H32O6/c1-5-6-7-8-12-23-19(2)22-15-14-21(16-26(22)34-28(23)30)33-17-20-11-9-10-13-24(20)25(18-31-3)27(29)32-4/h9-11,13-16,18H,5-8,12,17H2,1-4H3/b25-18+", "smiles": "CCCCCCC1=C(C)c2ccc(OCc3ccccc3\\C(=C/OC)\\C(=O)OC)cc2OC1=O"}, {"compound_id": 3460776, "pref_name": "(Z)-2-((4-(4-METHOXYPHENYL)-5-OXO-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)-3-PHENYLACRYLONITRILE", "inchikey": "BOYFPHKRMMXXKV-RVDMUPIBSA-N", "inchi": "InChI=1S/C18H15N5O2/c1-25-17-9-7-16(8-10-17)23-18(24)22(20-21-23)13-15(12-19)11-14-5-3-2-4-6-14/h2-11H,13H2,1H3/b15-11+", "smiles": "COc1ccc(cc1)N2N=NN(C\\C(=C\\c3ccccc3)\\C#N)C2=O"}, {"compound_id": 3237562, "pref_name": "HEPSULFAM", "inchikey": "GOJJWDOZNKBUSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2O6S2/c8-16(10,11)14-6-4-2-1-3-5-7-15-17(9,12)13/h1-7H2,(H2,8,10,11)(H2,9,12,13)", "smiles": "N[S](=O)(=O)OCCCCCCCO[S](N)(=O)=O"}, {"compound_id": 3439138, "pref_name": "2-AMINO-4-(COUMARIN-3YL)-6-(2-BROMOPHENYL)PYRIMIDINE", "inchikey": "KHSLGNYAJLVJNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12BrN3O2/c20-14-7-3-2-6-12(14)15-10-16(23-19(21)22-15)13-9-11-5-1-4-8-17(11)25-18(13)24/h1-10H,(H2,21,22,23)", "smiles": "Nc1nc(cc(n1)c2ccccc2Br)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3445261, "pref_name": "2-(2-(4-METHOXYPHENYL)-2-OXOETHYL)-5,6-DIMETHYL-2,3-DIHYDRO-BENZOIMIDAZOLE-1,3-DICARBOXYLIC ACID DIETHYL ESTER", "inchikey": "AQSMPKYMCXBNIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O6/c1-6-31-23(28)25-19-12-15(3)16(4)13-20(19)26(24(29)32-7-2)22(25)14-21(27)17-8-10-18(30-5)11-9-17/h8-13,22H,6-7,14H2,1-5H3", "smiles": "CCOC(=O)N1C(CC(=O)c2ccc(OC)cc2)N(C(=O)OCC)c3cc(C)c(C)cc13"}, {"compound_id": 3257844, "pref_name": "ABT-515", "inchikey": "LWZNUUHYKJKYDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O3S/c1-11(18(21)16(17)20)7-8-13-9-10-14(22-13)15(19)12-5-3-2-4-6-12/h2-6,9-11,15,19,21H,1H3,(H2,17,20)", "smiles": "CC(C#Cc1ccc(C(c2ccccc2)O)s1)N(C(=N)O)O"}, {"compound_id": 3235326, "pref_name": "DICHLOROBIS(1,1-DIMETHYLETHYL)SILANE", "inchikey": "PDYPRPVKBUOHDH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18Cl2Si/c1-7(2,3)11(9,10)8(4,5)6/h1-6H3", "smiles": "Cl[Si](Cl)(C(C)(C)C)C(C)(C)C"}, {"compound_id": 3193263, "pref_name": "3-FLUOROPHENOL", "inchikey": "SJTBRFHBXDZMPS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H", "smiles": "FC1=CC=CC(O)=C1"}, {"compound_id": 3227659, "pref_name": "1,1,1,2,2,3,4,4,5,5,5-UNDECAFLUORO-3-(TRIFLUOROMETHYL)PENTANE", "inchikey": "GXSFAIDPYIEIEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F14/c7-1(4(12,13)14,2(8,9)5(15,16)17)3(10,11)6(18,19)20", "smiles": "FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F"}, {"compound_id": 3203244, "pref_name": "METHYL 4-CHLORO-3-PHENYLALANINATE", "inchikey": "FBHPVOLRIXZZMD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12ClNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3", "smiles": "O=C(OC)C(N)CC1=CC=C(Cl)C=C1"}, {"compound_id": 3445887, "pref_name": "N-[BIS-(5-(4-HYDROXY-3-METHOXY-PHENYL)-2,5-DIHYDRO-ISOXAZOL-3-YL)-METHYLENE]-N'-(4-NITRO-PHENYL)-HYDRAZINE", "inchikey": "UMMBFRPLVOOZOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25N5O8/c1-37-25-11-15(3-9-21(25)33)23-13-19(30-39-23)27(29-28-17-5-7-18(8-6-17)32(35)36)20-14-24(40-31-20)16-4-10-22(34)26(12-16)38-2/h3-14,23-24,28,30-31,33-34H,1-2H3", "smiles": "COc1cc(ccc1O)C2ONC(=C2)C(=NNc3ccc(cc3)[N+](=O)[O-])C4=CC(ON4)c5ccc(O)c(OC)c5"}, {"compound_id": 3443559, "pref_name": "2-[4-(CIS-3,4-DIHYDRO-2,2-DIMETHYL-3-PHENYL-7-METHOXYBEZOPYRAN-4-YL)-PHENOXY]PROPIONIC ACID HYDRAZIDE", "inchikey": "NSDGQNZVWSWZCN-ZPADTNKLSA-N", "inchi": "InChI=1S/C27H30N2O4/c1-17(26(30)29-28)32-20-12-10-18(11-13-20)24-22-15-14-21(31-4)16-23(22)33-27(2,3)25(24)19-8-6-5-7-9-19/h5-17,24-25H,28H2,1-4H3,(H,29,30)/t17?,24-,25-/m1/s1", "smiles": "COc1ccc2[C@H]([C@@H](c3ccccc3)C(C)(C)Oc2c1)c4ccc(OC(C)C(=O)NN)cc4"}, {"compound_id": 3197905, "pref_name": "7-DIETHYLAMINO-4-METHYLCOUMARIN", "inchikey": "AFYCEAFSNDLKSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3", "smiles": "CCN(CC)c1ccc2c(C)cc(=O)oc2c1"}, {"compound_id": 3447372, "pref_name": "MUNRONIN D", "inchikey": "FSPDOKDIFCCWRB-LELWZTHMSA-N", "inchi": "InChI=1S/C28H33NO8/c1-13-21-22(35-19(31)7-9-26(21,5)17-12-20(32)37-25(17,3)4)23(34-14(2)30)27(6)16(11-18-28(13,27)36-18)15-8-10-29-24(15)33/h7-9,16-18,21-23H,1,10-12H2,2-6H3,(H,29,33)/t16-,17-,18+,21+,22+,23-,26-,27+,28+/m0/s1", "smiles": "CC(=O)O[C@H]1[C@@H]2OC(=O)C=C[C@@](C)([C@H]3CC(=O)OC3(C)C)[C@@H]2C(=C)[C@@]45O[C@@H]4C[C@@H](C6=CCNC6=O)[C@]15C"}, {"compound_id": 3458143, "pref_name": "1-(4-METHOXY)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "FQQVQRKYFCMEFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N6O/c1-24-11-8-6-10(7-9-11)15-20-22-17-21-19-14-12-4-2-3-5-13(12)18-16(14)23(15)17/h2-9,18H,1H3", "smiles": "COc1ccc(cc1)c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 2124938, "pref_name": "PENTETATE ZINC TRISODIUM", "inchikey": "HVASDHJNLYRZEA-UHFFFAOYSA-I", "inchi": "InChI=1S/C14H23N3O10.3Na.Zn/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;/q;3*+1;+2/p-5", "smiles": "O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Zn+2]"}, {"compound_id": 3215328, "pref_name": "[4-(BROMOMETHYL)PHENYL]PHENYLETHANEDIONE", "inchikey": "QELAVTMDKHSMOP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11BrO2/c16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12/h1-9H,10H2", "smiles": "O=C(C=1C=CC=CC1)C(=O)C2=CC=C(C=C2)CBr"}, {"compound_id": 3436586, "pref_name": "4-FLUORO-N-(6-TRIFLUOROMETHOXYBENZOTHIAZOL-2-YL)BENZAMIDE", "inchikey": "SYYVIIHWBKHMNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8F4N2O2S/c16-9-3-1-8(2-4-9)13(22)21-14-20-11-6-5-10(7-12(11)24-14)23-15(17,18)19/h1-7H,(H,20,21,22)", "smiles": "Fc1ccc(cc1)C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2"}, {"compound_id": 3232220, "pref_name": "4-(N-METHYL-N-NITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE", "inchikey": "FLAQQSHRLBFIEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3", "smiles": "CN(CCCC(=O)C1=CC=CN=C1)N=O"}, {"compound_id": 3216540, "pref_name": "9-HYDROXY-2,5,11-TRIMETHYL-6H-PYRIDO[4,3-B]CARBAZOLIUM IODIDE", "inchikey": "VBYXSZHHBDXMNX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N2O.HI/c1-10-15-9-20(3)7-6-13(15)11(2)18-17(10)14-8-12(21)4-5-16(14)19-18;/h4-9,21H,1-3H3;1H", "smiles": "[I-].OC1=CC=C2NC=3C(C2=C1)=C(C=4C=[N+](C=CC4C3C)C)C"}, {"compound_id": 3209122, "pref_name": "ACETONITRILE, PIPERIDINO-", "inchikey": "CLVBVRODHJFTGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2", "smiles": "N#CCN1CCCCC1"}, {"compound_id": 3261254, "pref_name": "1-[[(3AR,4S,9AS,9BR)-2,3,3A,4,5,7,9A,9B-OCTAHYDRO-4-HYDROXY-6-METHYL-3-METHYLENE-2,7-DIOXOAZULENO[4,5-B]FURAN-9-YL]METHYL] ETHANEDIOATE (LACTUCIN-15-OXALATE)", "inchikey": "LMOXWYJMYLUOMS-VZLIPTOUSA-N", "inchi": "InChI=1S/C17H16O8/c1-6-3-9(18)12-7(2)16(22)25-14(12)13-8(4-10(19)11(6)13)5-24-17(23)15(20)21/h4,9,12-14,18H,2-3,5H2,1H3,(H,20,21)/t9-,12+,13-,14-/m0/s1", "smiles": "CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O"}, {"compound_id": 3427645, "pref_name": "{1-[(S)-4-(BENZENESULFONYL-METHYL-AMINO)-3-PHENYL-BUTYL]-PIPERIDIN-4-YL}-CARBAMIC ACID TERT-BUTYL ESTER ", "inchikey": "SBGKQWHYEYPEJC-HSZRJFAPSA-N", "inchi": "InChI=1S/C27H39N3O4S/c1-27(2,3)34-26(31)28-24-16-19-30(20-17-24)18-15-23(22-11-7-5-8-12-22)21-29(4)35(32,33)25-13-9-6-10-14-25/h5-14,23-24H,15-21H2,1-4H3,(H,28,31)/t23-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC(CC1)NC(=O)OC(C)(C)C)c2ccccc2)S(=O)(=O)c3ccccc3"}, {"compound_id": 3199467, "pref_name": "4-(2-{5-[2-(DIPROPYLAMINO)ETHYL]-2-METHOXYPHENOXY}ETHYL)PHENOL", "inchikey": "XGMGOPZOOJNJPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33NO3/c1-4-14-24(15-5-2)16-12-20-8-11-22(26-3)23(18-20)27-17-13-19-6-9-21(25)10-7-19/h6-11,18,25H,4-5,12-17H2,1-3H3", "smiles": "CCCN(CCC)CCc1ccc(c(c1)OCCc1ccc(cc1)O)OC"}, {"compound_id": 3201553, "pref_name": "APADOLINE", "inchikey": "KXMAIWXPZGQNCR-QGZVFWFLSA-N", "inchi": "InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m1/s1", "smiles": "CCCNC(=O)c1ccc2Sc3ccccc3N([C@H](C)CN4CCCC4)c2c1"}, {"compound_id": 3456702, "pref_name": "3-(TERT-BUTYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "RXZAGKWSRRGDAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11F3OS/c1-6(2,3)12-4-5(11)7(8,9)10/h4H2,1-3H3", "smiles": "CC(C)(C)SCC(=O)C(F)(F)F"}, {"compound_id": 3457852, "pref_name": "(S,E)-2-AMINO-N-(5-(3-(FURAN-2-YL)ACRYLAMIDO)-2-HYDROXYPHENYL)-5-(3-NITROGUANIDINO)PENTANAMIDE HYDROCHLORIDE", "inchikey": "ZDIMAMOHDIABTL-NHBIONMLSA-N", "inchi": "InChI=1S/C19H23N7O6.ClH/c20-14(4-1-9-22-19(21)25-26(30)31)18(29)24-15-11-12(5-7-16(15)27)23-17(28)8-6-13-3-2-10-32-13;/h2-3,5-8,10-11,14,27H,1,4,9,20H2,(H,23,28)(H,24,29)(H3,21,22,25);1H/b8-6+;/t14-;/m0./s1", "smiles": "Cl.N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)Nc1cc(NC(=O)\\C=C\\c2occc2)ccc1O"}, {"compound_id": 3444684, "pref_name": "4-CHLORO-3-(4-CINNAMOYLOXY-2-BUTYNYLTHIO)QUINOLINE", "inchikey": "KRPOTOKPDJLUCN-OUKQBFOZSA-N", "inchi": "InChI=1S/C22H16ClNO2S/c23-22-18-10-4-5-11-19(18)24-16-20(22)27-15-7-6-14-26-21(25)13-12-17-8-2-1-3-9-17/h1-5,8-13,16H,14-15H2/b13-12+", "smiles": "Clc1c(SCC#CCOC(=O)\\C=C\\c2ccccc2)cnc3ccccc13"}, {"compound_id": 3218367, "pref_name": "9-FLUORO-11\u00df,17,21-TRIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(VALERATE)", "inchikey": "VPPBYLVCVQXCGD-LKKVRGJNSA-N", "inchi": "InChI=1/C32H45FO7/c1-6-8-10-27(37)39-19-26(36)32(40-28(38)11-9-7-2)20(3)16-24-23-13-12-21-17-22(34)14-15-29(21,4)31(23,33)25(35)18-30(24,32)5/h14-15,17,20,23-25,35H,6-13,16,18-19H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(OC(=O)CCCC)(C(=O)COC(=O)CCCC)C4(C)CC(O)C32F)C"}, {"compound_id": 3240513, "pref_name": "N-(2,4-DIMETHOXYPHENYL)-3-HYDROXY-4-[(4-METHOXYPHENYL)AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "OFTBEVOAJZJTDC-UHFFFAOYSA-N", "inchi": "InChI=1/C26H23N3O5/c1-32-18-10-8-17(9-11-18)28-29-24-20-7-5-4-6-16(20)14-21(25(24)30)26(31)27-22-13-12-19(33-2)15-23(22)34-3/h4-15,30H,1-3H3,(H,27,31)", "smiles": "O=C(NC1=CC=C(OC)C=C1OC)C2=CC=3C=CC=CC3C(N=NC4=CC=C(OC)C=C4)=C2O"}, {"compound_id": 3238966, "pref_name": "DISODIUM 4-[(2,4-DICHLOROBENZOYL)AMINO]-5-HYDROXY-6-[(2-METHOXYPHENYL)AZO]NAPHTHALENE-1,7-DISULPHONATE", "inchikey": "LMRUODWSEVNSID-UHFFFAOYSA-L", "inchi": "InChI=1/C24H17Cl2N3O9S2.2Na/c1-38-18-5-3-2-4-16(18)28-29-22-20(40(35,36)37)11-14-19(39(32,33)34)9-8-17(21(14)23(22)30)27-24(31)13-7-6-12(25)10-15(13)26;;/h2-11,30H,1H3,(H,27,31)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C=2C=C(C(N=NC=3C=CC=CC3OC)=C(O)C12)S(=O)(=O)[O-])S(=O)(=O)[O-])C4=CC=C(Cl)C=C4Cl"}, {"compound_id": 3457376, "pref_name": "2-CHLORO-6-[3-(5-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "SFIQNGXRRVFNJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN7/c1-11(2)26-10-22-15-16(24-18(19)25-17(15)26)23-14-5-3-4-12(6-14)13-7-20-9-21-8-13/h3-11H,1-2H3,(H,23,24,25)", "smiles": "CC(C)n1cnc2c(Nc3cccc(c3)c4cncnc4)nc(Cl)nc12"}, {"compound_id": 3229042, "pref_name": "METHYL 3-(METHYLTHIO)BUTANOATE", "inchikey": "HJJHJUWCICDDEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2S/c1-5(9-3)4-6(7)8-2/h5H,4H2,1-3H3", "smiles": "CC(CC(=O)OC)SC"}, {"compound_id": 3433821, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL FORMATE", "inchikey": "BDJYGHOIUYAIQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7BrClF3N2O2/c15-11-10(5-20)12(8-1-3-9(16)4-2-8)21(6-23-7-22)13(11)14(17,18)19/h1-4,7H,6H2", "smiles": "FC(F)(F)c1c(Br)c(C#N)c(c2ccc(Cl)cc2)n1COC=O"}, {"compound_id": 3432216, "pref_name": "SID56436733 ", "inchikey": "HCMMPLSOWUBZAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNO/c14-11-7-4-8-12(9-11)15-13(16)10-5-2-1-3-6-10/h1-9H,(H,15,16)", "smiles": "Clc1cccc(NC(=O)c2ccccc2)c1"}, {"compound_id": 3195472, "pref_name": "2,6-DIBROMOSULFANILAMIDE", "inchikey": "DLXJPWSYRLLYSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Br2N2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12)", "smiles": "Nc1c(Br)cc(cc1Br)S(=O)(=O)N"}, {"compound_id": 3254243, "pref_name": "DIETHYL 2,3-DICYANOFUMARATE", "inchikey": "WOLPMKLWSJWZNO-BQYQJAHWSA-N", "inchi": "InChI=1/C10H10N2O4/c1-3-15-9(13)7(5-11)8(6-12)10(14)16-4-2/h3-4H2,1-2H3", "smiles": "N#CC(C(=O)OCC)=C(C#N)C(=O)OCC"}, {"compound_id": 2126712, "pref_name": "FIACITABINE", "inchikey": "GIMSJJHKKXRFGV-BYPJNBLXSA-N", "inchi": "InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1", "smiles": "Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I"}, {"compound_id": 3442460, "pref_name": "ETHYL 3-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-7-(METHYLTHIO)-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "ASARGLRYZYDASW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClF3N5O3S/c1-3-27-13(25)10-11-20-22-23(14(26)24(11)21-12(10)28-2)9-6-7(15(17,18)19)4-5-8(9)16/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(SC)nn2C(=O)N(N=Nc12)c3cc(ccc3Cl)C(F)(F)F"}, {"compound_id": 3457928, "pref_name": "N-(2-(5-METHOXY-4-OXO-4H-PYRIDO[2,3,4-KL]ACRIDIN-6-YL)ETHYL)ACETAMIDE", "inchikey": "ZYSLZTATDFNZBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O3/c1-11(24)21-9-8-14-17-16-13(12-5-3-4-6-15(12)23-17)7-10-22-18(16)19(25)20(14)26-2/h3-7,10H,8-9H2,1-2H3,(H,21,24)", "smiles": "COC1=C(CCNC(=O)C)c2nc3ccccc3c4ccnc(C1=O)c24"}, {"compound_id": 3196021, "pref_name": "1-(4,5-DIHYDRO-1H-IMIDAZOL-2-YLMETHYL)-2,3,4,5-TETRAHYDRO-1-BENZAZEPINE", "inchikey": "TZYNTOLBNMSWOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3/c1-2-7-13-12(5-1)6-3-4-10-17(13)11-14-15-8-9-16-14/h1-2,5,7H,3-4,6,8-11H2,(H,15,16)", "smiles": "C(N1CCCCC2=CC=CC=C12)C1=NCCN1"}, {"compound_id": 3438581, "pref_name": "1-(3-(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)PROPYL)-2',3'-DIHYDROSPIRO[IMIDAZOLIDINE-4,1'-INDENE]-2,5-DIONE", "inchikey": "KZTDHZBRVIVNTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27F3N4O2/c26-25(27,28)19-6-3-7-20(17-19)31-15-13-30(14-16-31)11-4-12-32-22(33)24(29-23(32)34)10-9-18-5-1-2-8-21(18)24/h1-3,5-8,17H,4,9-16H2,(H,29,34)", "smiles": "FC(F)(F)c1cccc(c1)N2CCN(CCCN3C(=O)NC4(CCc5ccccc45)C3=O)CC2"}, {"compound_id": 3432527, "pref_name": "1-(M-TOLYLCARBAMOYL-METHYL)-PYRIDINIUM CHLORIDE ", "inchikey": "TUOCUULNECCREM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O.ClH/c1-12-6-5-7-13(10-12)15-14(17)11-16-8-3-2-4-9-16;/h2-10H,11H2,1H3;1H", "smiles": "[Cl-].Cc1cccc(NC(=O)C[n+]2ccccc2)c1"}, {"compound_id": 3216907, "pref_name": "1,4-BIS(4-AMINOPHENOXY)BENZENE", "inchikey": "JCRRFJIVUPSNTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O2/c19-13-1-5-15(6-2-13)21-17-9-11-18(12-10-17)22-16-7-3-14(20)4-8-16/h1-12H,19-20H2", "smiles": "Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)cc2)cc1"}, {"compound_id": 3211426, "pref_name": "EPILACTOSE", "inchikey": "DKXNBNKWCZZMJT-QMRWEYQWSA-N", "inchi": "InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8+,9+,10-,11-,12+/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O"}, {"compound_id": 3246436, "pref_name": "3-[(2-HYDROXYETHYL)THIO]-1,2-PROPANEDIOL", "inchikey": "RFEMNKMKESLWMT-UHFFFAOYNA-N", "inchi": "InChI=1S/C5H12O3S/c6-1-2-9-4-5(8)3-7/h5-8H,1-4H2/t5-/m0/s1", "smiles": "OCCSCC(O)CO"}, {"compound_id": 3206823, "pref_name": "1-(2-CYANOETHYL)-5-OXO-L-PROLINE", "inchikey": "MISMXAVSVZNOFP-LURJTMIESA-N", "inchi": "InChI=1/C8H10N2O3/c9-4-1-5-10-6(8(12)13)2-3-7(10)11/h6H,1-3,5H2,(H,12,13)", "smiles": "N#CCCN1C(=O)CCC1C(=O)O"}, {"compound_id": 2123968, "pref_name": "FENOPROFEN CALCIUM", "inchikey": "LZPBLUATTGKZBH-UHFFFAOYSA-L", "inchi": "InChI=1S/2C15H14O3.Ca.2H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h2*2-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2", "smiles": "CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2]"}, {"compound_id": 3227308, "pref_name": "[6R-(6A,7\u00df)]-3-(ACETOXYMETHYL)-7-(HYDROXYPHENYLACETAMIDO)-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "CNAGMNMBHMQZPF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18N2O7S/c1-9(21)27-7-11-8-28-17-12(16(24)20(17)13(11)18(25)26)19-15(23)14(22)10-5-3-2-4-6-10/h2-6,12,14,17,22H,7-8H2,1H3,(H,19,23)(H,25,26)", "smiles": "O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)C(O)C=3C=CC=CC3"}, {"compound_id": 3245858, "pref_name": "N-(4-FLUORO-3-NITROPHENYL)ACETAMIDE", "inchikey": "KLHCAOSRFFAKQV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FN2O3/c1-5(12)10-6-2-3-7(9)8(4-6)11(13)14/h2-4H,1H3,(H,10,12)", "smiles": "O=C(NC1=CC=C(F)C(=C1)[N+](=O)[O-])C"}, {"compound_id": 3429550, "pref_name": "2-AMINO-3-CYANO-7-(DIMETHYLAMINO)-4-(2-METHOXYPHENYL)-4H-CHROMENE ", "inchikey": "FUBZFCWMCGQOOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O2/c1-22(2)12-8-9-14-17(10-12)24-19(21)15(11-20)18(14)13-6-4-5-7-16(13)23-3/h4-10,18H,21H2,1-3H3", "smiles": "COc1ccccc1C2C(=C(N)Oc3cc(ccc23)N(C)C)C#N"}, {"compound_id": 3440784, "pref_name": "PTCIPSGQPCPYNENCCSQSCTFKENENGNTVKRCD", "inchikey": "LGFJJRDAHSFIEV-JNXUAVJYSA-N", "inchi": 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"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CS)C(=O)N4CCC[C@H]4C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc6ccccc6)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O"}, {"compound_id": 3198410, "pref_name": "DISODIUM 3-[[4-(ACETYLAMINO)PHENYL]AZO]-4-HYDROXY-5-[(PHENYLSULPHONYL)AMINO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "CLUCWDAGPIWTPZ-UHFFFAOYSA-L", "inchi": "InChI=1/C24H20N4O10S3.2Na/c1-14(29)25-16-7-9-17(10-8-16)26-27-23-21(41(36,37)38)12-15-11-19(40(33,34)35)13-20(22(15)24(23)30)28-39(31,32)18-5-3-2-4-6-18;;/h2-13,28,30H,1H3,(H,25,29)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C(O)=C3C(C=C(C=C3NS(=O)(=O)C=4C=CC=CC4)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3246826, "pref_name": "SODIUM 3-(4,5-DICHLORO-O-TOLYL)-1-(1,3-DIHYDRO-1-OXO-5-ISOBENZOFURANYL)-4,5-DIHYDRO-1H-PYRAZOLE-4-METHANESULPHONATE", "inchikey": "WTELQDTYDULSAP-UHFFFAOYSA-M", "inchi": "InChI=1/C19H16Cl2N2O5S.Na/c1-10-4-16(20)17(21)6-15(10)18-12(9-29(25,26)27)7-23(22-18)13-2-3-14-11(5-13)8-28-19(14)24;/h2-6,12H,7-9H2,1H3,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=C1OCC2=CC(=CC=C12)N3N=C(C=4C=C(Cl)C(Cl)=CC4C)C(C3)CS(=O)(=O)[O-]"}, {"compound_id": 3215201, "pref_name": "(2-FLUOROPHENYL)UREA", "inchikey": "PAWVOCWEWJXILY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7FN2O/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)", "smiles": "O=C(N)NC=1C=CC=CC1F"}, {"compound_id": 3214958, "pref_name": "TETRASODIUM 5,5'-[THIOBIS[(3-SULPHONATO-P-PHENYLENE)AZO]]DISALICYLATE", "inchikey": "SRAQQSCMMDMFKH-UHFFFAOYSA-J", "inchi": "InChI=1/C26H18N4O12S3.4Na/c31-21-7-1-13(9-17(21)25(33)34)27-29-19-5-3-15(11-23(19)44(37,38)39)43-16-4-6-20(24(12-16)45(40,41)42)30-28-14-2-8-22(32)18(10-14)26(35)36;;;;/h1-12,31-32H,(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(SC3=CC=C(N=NC4=CC=C(O)C(=C4)C(=O)[O-])C(=C3)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])=CC=C1O"}, {"compound_id": 3236098, "pref_name": "OCTYLPHTHALIDE", "inchikey": "MYGRPRSFUHJZPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O2/c1-2-3-4-5-6-7-12-15-13-10-8-9-11-14(13)16(17)18-15/h8-11,15H,2-7,12H2,1H3", "smiles": "CCCCCCCCC1OC(=O)c2ccccc12"}, {"compound_id": 3193385, "pref_name": "6-FLUORO-DL-TRYPTOPHAN", "inchikey": "YMEXGEAJNZRQEH-VIFPVBQESA-N", "inchi": "InChI=1/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)", "smiles": "OC(=O)[C@@H](N)Cc2cnc1cc(F)ccc12"}, {"compound_id": 3451947, "pref_name": "3-(NAPHTHALEN-1-YLMETHYL)-5-PHENYL-4-(PIPERIDIN-4-YL)-1H-PYRAZOL-1-OL", "inchikey": "FCDCOFMWYRUNBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N3O/c29-28-25(20-8-2-1-3-9-20)24(19-13-15-26-16-14-19)23(27-28)17-21-11-6-10-18-7-4-5-12-22(18)21/h1-12,19,26,29H,13-17H2", "smiles": "On1nc(Cc2cccc3ccccc23)c(C4CCNCC4)c1c5ccccc5"}, {"compound_id": 3203874, "pref_name": "2,2'-THIOBIS[6-TERT-BUTYL-P-CRESOL]", "inchikey": "MQWCQFCZUNBTCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O2S/c1-13-9-15(21(3,4)5)19(23)17(11-13)25-18-12-14(2)10-16(20(18)24)22(6,7)8/h9-12,23-24H,1-8H3", "smiles": "Cc1cc(Sc2cc(C)cc(c2O)C(C)(C)C)c(O)c(c1)C(C)(C)C"}, {"compound_id": 3211468, "pref_name": "ISOFEZOLAC", "inchikey": "LZRDDINFIHUVCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O2/c26-21(27)16-20-22(17-10-4-1-5-11-17)23(18-12-6-2-7-13-18)24-25(20)19-14-8-3-9-15-19/h1-15H,16H2,(H,26,27)", "smiles": "OC(=O)Cc1c(c(nn1c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3200847, "pref_name": "1-HEXANOL, 3-MERCAPTO-, 1-ACETATE", "inchikey": "JUCARGIKESIVLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3", "smiles": "CCCC(S)CCOC(C)=O"}, {"compound_id": 3227706, "pref_name": "TETRASODIUM 5-[[1-HYDROXY-6-(PHENYLAMINO)-3-SULPHONATO-2-NAPHTHYL]AZO]-8-[[6-SULPHONATO-4-[(3-SULPHONATOPHENYL)AZO]NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "CTIIFDITHFRQBX-UHFFFAOYSA-J", "inchi": "InChI=1/C42H29N7O13S4.4Na/c50-42-31-12-9-26(43-25-5-2-1-3-6-25)19-24(31)20-40(66(60,61)62)41(42)49-48-37-16-18-39(35-23-30(65(57,58)59)11-14-33(35)37)47-46-36-15-17-38(34-22-29(64(54,55)56)10-13-32(34)36)45-44-27-7-4-8-28(21-27)63(51,52)53;;;;/h1-23,43,50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC3=CC=C(N=NC=4C(O)=C5C=CC(=CC5=CC4S(=O)(=O)[O-])NC=6C=CC=CC6)C=7C=CC(=CC37)S(=O)(=O)[O-])C=8C=CC(=CC28)S(=O)(=O)[O-])C1"}, {"compound_id": 3460948, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-(((2-(PHENYLAMINO)-6,7-DIHYDRO-5H-CYCLOPENTA[D]PYRIMIDIN-4-YL)OXY)METHYL)PHENYL)ACRYLATE ", "inchikey": "NEYGCNRSVNJVAK-LTGZKZEYSA-N", "inchi": "InChI=1S/C25H25N3O4/c1-30-16-21(24(29)31-2)19-12-7-6-9-17(19)15-32-23-20-13-8-14-22(20)27-25(28-23)26-18-10-4-3-5-11-18/h3-7,9-12,16H,8,13-15H2,1-2H3,(H,26,27,28)/b21-16+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2nc(Nc3ccccc3)nc4CCCc24"}, {"compound_id": 3448631, "pref_name": "(2-(4-FLUOROPHENYLIMINO)THIAZOLIDINE-4,4-DIYL)DIMETHANOL", "inchikey": "LYNRMQUJSNJVLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13FN2O2S/c12-8-1-3-9(4-2-8)13-10-14-11(5-15,6-16)7-17-10/h1-4,15-16H,5-7H2,(H,13,14)", "smiles": "OCC1(CO)CS\\C(=N/c2ccc(F)cc2)\\N1"}, {"compound_id": 3201059, "pref_name": "TETRASODIUM 2-[[2-AMINO-6-[[4-[[4-[(3-CARBOXYLATO-4-HYDROXYPHENYL)AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]-2,5-DIMETHOXYPHENYL]AZO]-5-HYDROXY-7-SULPHONATO-1-NAPHTHYL]AZO]-5-NITROBENZOATE", "inchikey": "IZOQBFQNGWEGKO-UHFFFAOYSA-J", "inchi": "InChI=1/C42H30N10O16S2.4Na/c1-67-35-18-33(49-51-39-37(70(64,65)66)16-25-23(40(39)54)7-8-28(43)38(25)50-47-31-9-4-20(52(59)60)14-26(31)41(55)56)36(68-2)17-32(35)48-46-30-11-10-29(22-6-5-21(15-24(22)30)69(61,62)63)45-44-19-3-12-34(53)27(13-19)42(57)58;;;;/h3-18,53-54H,43H2,1-2H3,(H,55,56)(H,57,58)(H,61,62,63)(H,64,65,66);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(N=NC=3C=C(OC)C(N=NC=4C(O)=C5C=CC(N)=C(N=NC6=CC=C(C=C6C(=O)[O-])[N+](=O)[O-])C5=CC4S(=O)(=O)[O-])=CC3OC)C=7C=C(C=CC27)S(=O)(=O)[O-])=CC=C1O"}, {"compound_id": 3195349, "pref_name": "3-BROMO-4-HYDROXYBENZYL ALCOHOL", "inchikey": "HAFQFRJTRZBJJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-3,9-10H,4H2", "smiles": "OCc1cc(Br)c(O)cc1"}, {"compound_id": 3237056, "pref_name": "N-BENZYLOXYCARBONYL-DL-TRYPTOPHAN", "inchikey": "AHYFYYVVAXRMKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)", "smiles": "OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc3ccccc3"}, {"compound_id": 3205601, "pref_name": "DIMETHYL A,A'-DICHLOROTRICYCLO[3.3.1.13,7]DECANE-1,3-DIACETATE", "inchikey": "AADCSFJSFODVPA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22Cl2O4/c1-21-13(19)11(17)15-4-9-3-10(5-15)7-16(6-9,8-15)12(18)14(20)22-2/h9-12H,3-8H2,1-2H3", "smiles": "O=C(OC)C(Cl)C12CC3CC(C1)CC(C3)(C2)C(Cl)C(=O)OC"}, {"compound_id": 3448982, "pref_name": "3-(3-HYDROXYPHENYL)-1,1-DIMETHYLUREA", "inchikey": "HQSQPMWCWCOTBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c1-11(2)9(13)10-7-4-3-5-8(12)6-7/h3-6,12H,1-2H3,(H,10,13)", "smiles": "CN(C)C(=O)Nc1cccc(O)c1"}, {"compound_id": 3240135, "pref_name": "5-NITROISOPHTHALIC ACID", "inchikey": "NBDAHKQJXVLAID-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)", "smiles": "OC(=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O"}, {"compound_id": 3230713, "pref_name": "GLISENTIDE", "inchikey": "NSJYMFYVNWVGON-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N3O5S/c1-30-20-9-5-4-8-19(20)21(26)23-15-14-16-10-12-18(13-11-16)31(28,29)25-22(27)24-17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14-15H2,1H3,(H,23,26)(H2,24,25,27)", "smiles": "COc1c(cccc1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCC1"}, {"compound_id": 3210159, "pref_name": "6-BROMO-2-NAPHTHYL BETA-D-XYLOPYRANOSIDE", "inchikey": "WHFCYXMRDUCMTI-BARDWOONSA-N", "inchi": "InChI=1S/C15H15BrO5/c16-10-3-1-9-6-11(4-2-8(9)5-10)21-15-14(19)13(18)12(17)7-20-15/h1-6,12-15,17-19H,7H2/t12-,13+,14-,15+/m1/s1", "smiles": "O[C@@H]1CO[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@H]1O"}, {"compound_id": 3229493, "pref_name": "1,3-BENZODIOXOLE-5-METHANOL", "inchikey": "BHUIUXNAPJIDOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2", "smiles": "OCc1cc2c(OCO2)cc1"}, {"compound_id": 3220010, "pref_name": "N-T-BOC VALACYCLOVIR", "inchikey": "FGLBYLSLCQBNHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N6O6/c1-10(2)11(21-17(27)30-18(3,4)5)15(26)29-7-6-28-9-24-8-20-12-13(24)22-16(19)23-14(12)25/h8,10-11H,6-7,9H2,1-5H3,(H,21,27)(H3,19,22,23,25)", "smiles": "CC(C)C(NC(=O)OC(C)(C)C)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O"}, {"compound_id": 3224982, "pref_name": "BENZENE, 1,4-BIS[2-(2-METHYLPHENYL)ETHENYL]-", "inchikey": "QKLPIYTUUFFRLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22/c1-19-7-3-5-9-23(19)17-15-21-11-13-22(14-12-21)16-18-24-10-6-4-8-20(24)2/h3-18H,1-2H3/b17-15+,18-16+", "smiles": "Cc1c(/C=C/c2ccc(/C=C/c3c(C)cccc3)cc2)cccc1"}, {"compound_id": 2125077, "pref_name": "PROPARACAINE HYDROCHLORIDE", "inchikey": "BFUUJUGQJUTPAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O3.ClH/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H", "smiles": "CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl"}, {"compound_id": 3446038, "pref_name": "(S)-3-(1-(FURAN-2-YL)-3-P-TOLYLUREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "OFXBEWCFVQWDOO-FZHKGVQDSA-N", "inchi": "InChI=1S/C23H29N3O7/c1-13-7-9-14(10-8-13)25-22(28)26(17-6-5-11-30-17)15(12-16(24)27)18-19(29-4)20-21(31-18)33-23(2,3)32-20/h5-11,15,18-21H,12H2,1-4H3,(H2,24,27)(H,25,28)/t15-,18+,19-,20+,21+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(C(=O)Nc3ccc(C)cc3)c4occc4"}, {"compound_id": 3458790, "pref_name": "2-(4-CHLOROBENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-1,3,4-OXADIAZOLE", "inchikey": "IACMGCCNLHFMGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClN3O3S2/c1-9(2)12-7-23-14(17-12)13-18-19-15(22-13)24(20,21)8-10-3-5-11(16)6-4-10/h3-7,9H,8H2,1-2H3", "smiles": "CC(C)c1csc(n1)c2oc(nn2)S(=O)(=O)Cc3ccc(Cl)cc3"}, {"compound_id": 3437719, "pref_name": "2-CHLORO-7-METHYL-3-(3-THIOPHEN-3-YL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)QUINOLINE", "inchikey": "MOVVJDYKMPQOCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3S/c1-10-2-3-11-7-13(17(18)19-14(11)6-10)16-8-15(20-21-16)12-4-5-22-9-12/h2-7,9,16,21H,8H2,1H3", "smiles": "Cc1ccc2cc(C3CC(=NN3)c4ccsc4)c(Cl)nc2c1"}, {"compound_id": 3208242, "pref_name": "CELLOBIOSE", "inchikey": "GUBGYTABKSRVRQ-ASMJPISFSA-N", "inchi": "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1", "smiles": "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3244911, "pref_name": "ACETIC ACID, (DIMETHOXYPHOSPHINYL)-, METHYL ESTER", "inchikey": "SIGOIUCRXKUEIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3", "smiles": "COC(=O)CP(=O)(OC)OC"}, {"compound_id": 3458126, "pref_name": "1,6-DIBENZYL-5-HYDROXY-4-(1-HYDROXY-2-PHENYLETHYL)TETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "QSKGZBATWUYUIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N2O3/c29-23(17-20-12-6-2-7-13-20)24-25(30)22(16-19-10-4-1-5-11-19)28(26(31)27-24)18-21-14-8-3-9-15-21/h1-15,22-25,29-30H,16-18H2,(H,27,31)", "smiles": "OC(Cc1ccccc1)C2NC(=O)N(Cc3ccccc3)C(Cc4ccccc4)C2O"}, {"compound_id": 3222897, "pref_name": "(S)-(-)-MEXILETINE, N-HYDROXY", "inchikey": "ABMUWCMGKRQAIK-JTQLQIEISA-N", "inchi": "InChI=1S/C11H17NO2/c1-8-5-4-6-9(2)11(8)14-7-10(3)12-13/h4-6,10,12-13H,7H2,1-3H3/t10-/m0/s1", "smiles": "Cc1cccc(C)c1OC[C@H](C)NO"}, {"compound_id": 3251245, "pref_name": "MECARBAM", "inchikey": "KLGMSAOQDHLCOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3", "smiles": "CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC"}, {"compound_id": 3453412, "pref_name": "N-ISOBUTYL-3-(4-ISOPROPYLPHENYL)ACRYLAMIDE", "inchikey": "QIRANKRJVMTKON-JXMROGBWSA-N", "inchi": "InChI=1S/C16H23NO/c1-12(2)11-17-16(18)10-7-14-5-8-15(9-6-14)13(3)4/h5-10,12-13H,11H2,1-4H3,(H,17,18)/b10-7+", "smiles": "CC(C)CNC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3441599, "pref_name": "(Z)-13-(4-NITROBENZYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "NZIIZCUZXTUPMR-NMWGTECJSA-N", "inchi": "InChI=1S/C21H31N3O4/c25-21-10-8-6-4-2-1-3-5-7-9-19(15-16-22-21)23-28-17-18-11-13-20(14-12-18)24(26)27/h11-14H,1-10,15-17H2,(H,22,25)/b23-19-", "smiles": "[O-][N+](=O)c1ccc(CO\\N=C/2\\CCCCCCCCCCC(=O)NCC2)cc1"}, {"compound_id": 3441572, "pref_name": "(E/Z)-13-(ALLYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "APIPQFYPRVYBGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31NO3/c1-2-15-22-19-17-12-9-7-5-3-4-6-8-10-14-18(20)21-16-11-13-17/h2H,1,3-16H2", "smiles": "C=CCO\\N=C/1\\CCCCCCCCCCC(=O)OCCC1"}, {"compound_id": 3253048, "pref_name": "1-BUTYL (SULPHOOXY)-9-OCTADECENOATE", "inchikey": "QRPPTXRAVGJJPW-UHFFFAOYSA-N", "inchi": "InChI=1/C22H42O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(28-29(24,25)26)22(23)27-20-6-4-2/h12-13,21H,3-11,14-20H2,1-2H3,(H,24,25,26)", "smiles": "O=C(OCCCC)C(OS(=O)(=O)O)CCCCCCC=CCCCCCCCC"}, {"compound_id": 3230901, "pref_name": "13-OXABICYCLO[10.1.0]TRIDECANE", "inchikey": "VLJLXEKIAALSJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h11-12H,1-10H2", "smiles": "C1CCCCCC2OC2CCCC1"}, {"compound_id": 3213500, "pref_name": "1-BENZYL-5,5-DIETHYLBARBITURIC ACID", "inchikey": "YSCCFYUEQXOKHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3/c1-3-15(4-2)12(18)16-14(20)17(13(15)19)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,16,18,20)", "smiles": "CCC1(CC)C(=O)NC(=O)N(Cc2ccccc2)C1=O"}, {"compound_id": 3233216, "pref_name": "ETHYL 4-ISOTHIOCYANATOPIPERIDINE-1-CARBOXYLATE", "inchikey": "LKKAWMNEPUOSKW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2O2S/c1-2-13-9(12)11-5-3-8(4-6-11)10-7-14/h8H,2-6H2,1H3", "smiles": "O=C(OCC)N1CCC(N=C=S)CC1"}, {"compound_id": 3228051, "pref_name": "FPL 52791", "inchikey": "CJTURQGHQPDNDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O4/c1-17(2,3)10-7-11-13(19)9-14(16(20)21)22-15(11)12(8-10)18(4,5)6/h7-9H,1-6H3,(H,20,21)", "smiles": "CC(C)(C)c1cc2C(=O)C=C(Oc2c(c1)C(C)(C)C)C(O)=O"}, {"compound_id": 3209163, "pref_name": "OCTAHYDRO-5-HYDROXY-4,7-METHANO-1H-INDENECARBOXYLIC ACID", "inchikey": "FORIVXAMKGSSHE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O3/c12-9-4-5-3-8(9)6-1-2-7(10(5)6)11(13)14/h5-10,12H,1-4H2,(H,13,14)", "smiles": "O=C(O)C1CCC2C3CC(CC3O)C12"}, {"compound_id": 3258015, "pref_name": "2,4,6-TRIS(TRIFLUOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "LSGBKABSSSIRJF-UHFFFAOYSA-N", "inchi": "InChI=1/C6F9N3/c7-4(8,9)1-16-2(5(10,11)12)18-3(17-1)6(13,14)15", "smiles": "FC(F)(F)C=1N=C(N=C(N1)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3240479, "pref_name": "ISOBUTYLTHIOBENZENE", "inchikey": "UQRLAGGSKUVKMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14S/c1-9(2)8-11-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "CC(C)CSc1ccccc1"}, {"compound_id": 3458017, "pref_name": "6-(6-METHYL-2H-1,3-BENZOXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "NDJAWTOTXRSKFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19NO3/c1-16-7-9-22-18(11-16)14-25(15-27-22)19-8-10-23-20(12-19)21(26)13-24(28-23)17-5-3-2-4-6-17/h2-13H,14-15H2,1H3", "smiles": "Cc1ccc2OCN(Cc2c1)c3ccc4OC(=CC(=O)c4c3)c5ccccc5"}, {"compound_id": 3206704, "pref_name": "(1A,3AA,4A,6\u00df,7A,7AA)-OCTAHYDRO-4,7-METHANO-1H-INDENE-1,6-DIMETHANOL", "inchikey": "LDQSOXHNCNMAKA-PAUJSFGCSA-N", "inchi": "InChI=1/C12H20O2/c13-5-7-1-2-10-8-3-9(6-14)11(4-8)12(7)10/h7-14H,1-6H2", "smiles": "OCC1CCC2C3CC(CO)C(C3)C12"}, {"compound_id": 3437518, "pref_name": "5-CHLORO-3-(PROP-2-YN-1-YL)-1,3-BENZOXAZOL-2(3H)-ONE", "inchikey": "PEWMBJKQVZQEIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClNO2/c1-2-5-12-8-6-7(11)3-4-9(8)14-10(12)13/h1,3-4,6H,5H2", "smiles": "Clc1ccc2OC(=O)N(CC#C)c2c1"}, {"compound_id": 3197803, "pref_name": "2-BROMOACRYLONITRILE", "inchikey": "CMPIGRYBIGUGTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2BrN/c1-3(4)2-5/h1H2", "smiles": "BrC(=C)C#N"}, {"compound_id": 3199722, "pref_name": "ACETIC ACID, CHLOROOXO-, ETHYL ESTER", "inchikey": "OWZFULPEVHKEKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClO3/c1-2-8-4(7)3(5)6/h2H2,1H3", "smiles": "CCOC(=O)C(=O)Cl"}, {"compound_id": 3205800, "pref_name": "ESTRA-1(10),2,4,16-TETRAEN-3-OL", "inchikey": "CRMOMCHYBNOFIV-BDXSIMOUSA-N", "inchi": "InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1", "smiles": "CC12CCC3C(C1CC=C2)CCC4=C3C=CC(=C4)O"}, {"compound_id": 3431147, "pref_name": "4-(3-(3-BROMOPHENYL)THIOUREIDO)-N-(5-METHYLISOXAZOL-3-YL)BENZENESULFONAMIDE ", "inchikey": "QPECIPZOCWPNBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrN4O3S2/c1-11-9-16(21-25-11)22-27(23,24)15-7-5-13(6-8-15)19-17(26)20-14-4-2-3-12(18)10-14/h2-10H,1H3,(H,21,22)(H2,19,20,26)", "smiles": "Cc1onc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(Br)c3)cc2)c1"}, {"compound_id": 3218058, "pref_name": "[D-ASP\u00b3,DHB7]MC\u2010AHAR", "inchikey": "IHQWIGUDUPUIKA-JZRHOFFSSA-N", "inchi": "InChI=1S/C49H74N10O12/c1-8-10-12-18-36-46(66)59-38(48(69)70)27-41(61)55-35(19-15-24-52-49(50)51)45(65)56-34(21-20-28(3)25-29(4)39(71-7)26-32-16-13-11-14-17-32)30(5)42(62)58-37(47(67)68)22-23-40(60)54-33(9-2)44(64)53-31(6)43(63)57-36/h9,11,13-14,16-17,20-21,25,29-31,34-39H,8,10,12,15,18-19,22-24,26-27H2,1-7H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,63)(H,58,62)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b21-20+,28-25+,33-9?/t29-,30-,31+,34-,35-,36-,37+,38+,39-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCCC)NC(=O)[C@@H](C)NC(=O)C(=CC)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3452072, "pref_name": "5-(2-PHENYL-1H-INDOL-3-YL)-7-(4-CHLOROPHENYL)PYRIDO[2,3-D]PYRIMIDIN-4(3H)-ONE", "inchikey": "ATGVXZIVUGKTBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H17ClN4O/c28-18-12-10-16(11-13-18)22-14-20(24-26(32-22)29-15-30-27(24)33)23-19-8-4-5-9-21(19)31-25(23)17-6-2-1-3-7-17/h1-15,31H,(H,29,30,32,33)", "smiles": "Clc1ccc(cc1)c2cc(c3C(=O)NC=Nc3n2)c4c([nH]c5ccccc45)c6ccccc6"}, {"compound_id": 3234444, "pref_name": "1,4-DIBROMO-2-BUTENEE", "inchikey": "RMXLHIUHKIVPAB-UHFFFAOYSA-N", "smiles": "BrCC=CCBr"}, {"compound_id": 3251734, "pref_name": "2-(HYDROXYMETHYL)BENZOIC ACID", "inchikey": "MGMNPSAERQZUIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)", "smiles": "c(ccc1C(=O)O)cc1CO"}, {"compound_id": 3249337, "pref_name": "DITOLYL ETHER", "inchikey": "CYXMOAZSOPXQOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O/c1-11-7-3-5-9-13(11)15-14-10-6-4-8-12(14)2/h3-10H,1-2H3", "smiles": "Cc1ccccc1Oc1ccccc1C"}, {"compound_id": 2125788, "pref_name": "AMSACRINE", "inchikey": "XCPGHVQEEXUHNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)", "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12"}, {"compound_id": 3260689, "pref_name": "6-CHLORO-4-[[4-[(2-CYANOETHYL)ETHYLAMINO]PHENYL]AZO]-1,3-DIMETHYL-1H-BENZIMIDAZOLIUM CHLORIDE", "inchikey": "DWYRDQVEQVWYSB-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23ClN6.ClH/c1-4-27(11-5-10-22)17-8-6-16(7-9-17)23-24-18-12-15(21)13-19-20(18)26(3)14-25(19)2;/h6-9,12-13H,4-5,11,14H2,1-3H3;1H", "smiles": "[Cl-].N#CCCN(C1=CC=C(N=NC2=CC(Cl)=CC3=C2N(C)C[NH+]3C)C=C1)CC"}, {"compound_id": 3225378, "pref_name": "1-(4-PYRIDYL)PIPERAZINE", "inchikey": "OQZBAQXTXNIPRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3/c1-3-10-4-2-9(1)12-7-5-11-6-8-12/h1-4,11H,5-8H2", "smiles": "C1CN(CCN1)c1ccncc1"}, {"compound_id": 3228966, "pref_name": "5-OXO-L-PROPYL-L-PROLINAMIDE", "inchikey": "VFKVIVDERFUZPW-LURJTMIESA-N", "inchi": "InChI=1S/C8H14N2O2/c1-2-5-9-8(12)6-3-4-7(11)10-6/h6H,2-5H2,1H3,(H,9,12)(H,10,11)/t6-/m0/s1", "smiles": "CCCNC(=O)[C@@H]1CCC(=O)N1"}, {"compound_id": 3459138, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(3-CHLOROPHENYL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "ZYMBUQHYAJWEKK-MDWZMJQESA-N", "inchi": "InChI=1S/C24H18ClN3O2S/c25-18-5-3-4-16(14-18)8-13-22(29)17-9-11-19(12-10-17)26-23(30)15-31-24-27-20-6-1-2-7-21(20)28-24/h1-14H,15H2,(H,26,30)(H,27,28)/b13-8+", "smiles": "Clc1cccc(\\C=C\\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)c1"}, {"compound_id": 3438955, "pref_name": "ETHYL 2-[3-(4-CHLOROPHENYLAMINO)-6-OXO-1,6-DIHYDROPYRIDAZIN-1-YL]ACETATE", "inchikey": "FPOQDROJHUGHSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN3O3/c1-2-21-14(20)9-18-13(19)8-7-12(17-18)16-11-5-3-10(15)4-6-11/h3-8H,2,9H2,1H3,(H,16,17)", "smiles": "CCOC(=O)CN1N=C(Nc2ccc(Cl)cc2)C=CC1=O"}, {"compound_id": 3241080, "pref_name": "ETHYL 2-CYANO-2-ETHYLBUTYRATE", "inchikey": "MYPRYLUIKAKSET-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO2/c1-4-9(5-2,7-10)8(11)12-6-3/h4-6H2,1-3H3", "smiles": "CCOC(=O)C(CC)(CC)C#N"}, {"compound_id": 3234608, "pref_name": "1-PROPENE, 1-BROMO-2-CHLORO-", "inchikey": "LEUMKYBSYBFZEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4BrCl/c1-3(5)2-4/h2H,1H3/b3-2-", "smiles": "C/C(=C/Br)/Cl"}, {"compound_id": 3441057, "pref_name": "METHYL 2-METHOXYBENZOATE", "inchikey": "PFYHAAAQPNMZHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H3", "smiles": "COC(=O)c1ccccc1OC"}, {"compound_id": 3451810, "pref_name": "3-(4-METHYLPHENYL)-4-(PIPERAZIN-1-YLMETHYL)SYDNONE", "inchikey": "GQKKGJWDQGGZBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O2/c1-11-2-4-12(5-3-11)18-13(14(19)20-16-18)10-17-8-6-15-7-9-17/h2-5,15H,6-10H2,1H3", "smiles": "Cc1ccc(cc1)[n+]2noc([O-])c2CN3CCNCC3"}, {"compound_id": 3241272, "pref_name": "1,1,1,3,3-PENTACHLOROPROPANONE", "inchikey": "RVSIFWBAGVMQKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl5O/c4-2(5)1(9)3(6,7)8/h2H", "smiles": "ClC(Cl)C(=O)C(Cl)(Cl)Cl"}, {"compound_id": 3456188, "pref_name": "5,6-DIBUTOXY-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-METHYL-7-NITRO-2,3,5,6-TETRAHYDRO-1H-PYRROLO[1,2-A]IMIDAZOLE", "inchikey": "DSNLCBAXISCKKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31ClN4O4/c1-4-6-12-29-19-18(26(27)28)20-24(15-16-8-9-17(22)23-14-16)10-11-25(20)21(19,3)30-13-7-5-2/h8-9,14,19H,4-7,10-13,15H2,1-3H3", "smiles": "CCCCOC1C(=C2N(Cc3ccc(Cl)nc3)CCN2C1(C)OCCCC)[N+](=O)[O-]"}, {"compound_id": 3213849, "pref_name": "PEROXIDE, (1-METHYLPROPYLIDENE)BIS[(1,1-DIMETHYLPROPYL)", "inchikey": "IVOIHMSMNONJSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O4/c1-9-12(4,5)15-17-14(8,11-3)18-16-13(6,7)10-2/h9-11H2,1-8H3", "smiles": "CCC(C)(C)OOC(C)(CC)OOC(C)(C)CC"}, {"compound_id": 3197382, "pref_name": "6:2 FLUOROTELOMER SULFONIC ACID", "inchikey": "VIONGDJUYAYOPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)", "smiles": "FC(F)(CCS(=O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3245389, "pref_name": "1-(2,2-DIMETHOXYETHOXY)-2-ETHYLHEXANE", "inchikey": "DMBSAAZSRLMQPK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O3/c1-5-7-8-11(6-2)9-15-10-12(13-3)14-4/h11-12H,5-10H2,1-4H3", "smiles": "O(C)C(OC)COCC(CC)CCCC"}, {"compound_id": 3229432, "pref_name": "NONYL 3-MERCAPTOPROPIONATE", "inchikey": "KBTDRFBLCRALTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-10-14-12(13)9-11-15/h15H,2-11H2,1H3", "smiles": "CCCCCCCCCOC(=O)CCS"}, {"compound_id": 3198769, "pref_name": "NICOTINE MET 19-419", "inchikey": "AGFNSKCBDIZKNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN2O9S/c1-19(17,7-3-5-10(19)9-4-2-6-18-8-9)15-13(28-29(24,25)26)11(20)12(21)14(27-15)16(22)23/h2,4,6,8,10-15,20-21H,3,5,7H2,1H3,(H,22,23)(H,24,25,26)", "smiles": "N1(C3C(C(C(C(O3)C(O)=O)O)O)OS(=O)(O)=O)(C(c2cnccc2)CCC1)(Cl)C"}, {"compound_id": 2123451, "pref_name": "CHOLINE FENOFIBRATE", "inchikey": "JWAZHODZSADEHB-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H15ClO4.C5H14NO/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-6(2,3)4-5-7/h3-10H,1-2H3,(H,20,21);7H,4-5H2,1-3H3/q;+1/p-1", "smiles": "CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].C[N+](C)(C)CCO"}, {"compound_id": 3260469, "pref_name": "D,L-SEC-BUTYL D,L-LACTATE", "inchikey": "DGHQMSLDUXOQEO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O3/c1-4-5(2)10-7(9)6(3)8/h5-6,8H,4H2,1-3H3", "smiles": "O=C(OC(C)CC)C(O)C"}, {"compound_id": 3435041, "pref_name": "N-ETHYL-N-METHYL-2-NITRO-N-((TETRAHYDROFURAN-3-YL)METHYL)ETHENE-1,1-DIAMINE ", "inchikey": "PUSVVOZJZNYOPO-JXMROGBWSA-N", "inchi": "InChI=1S/C10H19N3O3/c1-3-12(6-9-4-5-16-8-9)10(11-2)7-13(14)15/h7,9,11H,3-6,8H2,1-2H3/b10-7+", "smiles": "CCN(CC1CCOC1)\\C(=C\\[N+](=O)[O-])\\NC"}, {"compound_id": 3427634, "pref_name": "ALLYL-{1-[(S)-4-(BENZENESULFONYL-METHYL-AMINO)-3-PHENYL-BUTYL]-PIPERIDIN-4-YL}-CARBAMIC ACID BENZYL ESTER ", "inchikey": "KBSWOGHNRPKEDN-SSEXGKCCSA-N", "inchi": "InChI=1S/C33H41N3O4S/c1-3-22-36(33(37)40-27-28-13-7-4-8-14-28)31-20-24-35(25-21-31)23-19-30(29-15-9-5-10-16-29)26-34(2)41(38,39)32-17-11-6-12-18-32/h3-18,30-31H,1,19-27H2,2H3/t30-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC(CC1)N(CC=C)C(=O)OCc2ccccc2)c3ccccc3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3434015, "pref_name": "(5-(3-CHLOROPHENYL)FURAN-2-YL)METHYL 2,6-DICHLOROBENZOYLCARBAMATE", "inchikey": "PLGLIBNKZOLHDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl3NO4/c20-12-4-1-3-11(9-12)16-8-7-13(27-16)10-26-19(25)23-18(24)17-14(21)5-2-6-15(17)22/h1-9H,10H2,(H,23,24,25)", "smiles": "Clc1cccc(c1)c2oc(COC(=O)NC(=O)c3c(Cl)cccc3Cl)cc2"}, {"compound_id": 3226867, "pref_name": "AMINOFLAVONE M-VI", "inchikey": "OLLJBHLSMFUULQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N2O4/c1-5-10(18)12(21-24)9-13(22)14(23)15(25-16(9)11(5)19)6-2-3-8(20)7(17)4-6/h2-4,21,23-24H,20H2,1H3", "smiles": "Cc1c(c(c2c(=O)c(c(c3ccc(c(c3)F)N)oc2c1F)O)NO)F"}, {"compound_id": 3244722, "pref_name": "ETHANE, 1,2-DIIODO-", "inchikey": "GBBZLMLLFVFKJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4I2/c3-1-2-4/h1-2H2", "smiles": "ICCI"}, {"compound_id": 3200387, "pref_name": "1,2,4-TRIMETHYLNAPHTHALENE", "inchikey": "JCNGSJUYPCVGAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-9-8-10(2)12-6-4-5-7-13(12)11(9)3/h4-8H,1-3H3", "smiles": "Cc1cc(C)c(C)c2c1cccc2"}, {"compound_id": 3248412, "pref_name": "C.I. ACID RED 73, DISODIUM SALT", "inchikey": "IMFORQFZCYFVDA-NNRWMFKNSA-N", "inchi": "InChI=1S/C22H16N4O7S2.2Na/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15;;/h1-13,25H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b24-23?,26-22+;;", "smiles": "[Na+].[Na+].[O-][S](=O)(=O)c1cc2C=CC(=O)C(=N/Nc3ccc(cc3)N=Nc4ccccc4)c2c(c1)[S]([O-])(=O)=O"}, {"compound_id": 3222546, "pref_name": "PYRIMIDINE, TETRACHLORO-", "inchikey": "GVBHCMNXRKOJRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Cl4N2/c5-1-2(6)9-4(8)10-3(1)7", "smiles": "Clc1nc(Cl)c(Cl)c(Cl)n1"}, {"compound_id": 3446257, "pref_name": "N-(4-ACETYL-2-HYDROXYPHENYL)METHANESULFONAMIDE", "inchikey": "PBEIRZIBJDQPAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4S/c1-6(11)7-3-4-8(9(12)5-7)10-15(2,13)14/h3-5,10,12H,1-2H3", "smiles": "CC(=O)c1ccc(NS(=O)(=O)C)c(O)c1"}, {"compound_id": 3260993, "pref_name": "2-BROMOACETALDEHYDE", "inchikey": "NMPVEAUIHMEAQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3BrO/c3-1-2-4/h2H,1H2", "smiles": "C(C=O)Br"}, {"compound_id": 3211256, "pref_name": "5-(ISOPROPYL)-2-METHYLCYCLOHEXEN-1-YL ACETATE", "inchikey": "FXHCRZPQIWGVNY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h8,11H,5-7H2,1-4H3", "smiles": "O=C(OC1=C(C)CCC(C1)C(C)C)C"}, {"compound_id": 2124375, "pref_name": "ISOFLUROPHATE", "inchikey": "MUCZHBLJLSDCSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3", "smiles": "CC(C)OP(=O)(F)OC(C)C"}, {"compound_id": 3212805, "pref_name": "1-ETHYL-1,2-DIHYDRO-5H-TETRAZOL-5-ONE", "inchikey": "YVVZUMUVGRLSRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6N4O/c1-2-7-3(8)4-5-6-7/h2H2,1H3,(H,4,6,8)", "smiles": "O=C1N=NNN1CC"}, {"compound_id": 3451093, "pref_name": "EXO-3,5-ANHYDRO-6,8-DIDEOXY-1,2-O-ISOPROPYLIDENE-ALPHA-D-XYLO-1,4-FURANO-7-ULOSE-DI-O-METHYL ACETAL", "inchikey": "PCBSJIFFYYLYEZ-HHXWRROTSA-N", "inchi": "InChI=1S/C13H22O6/c1-12(2)18-10-9-8(17-11(10)19-12)7(16-9)6-13(3,14-4)15-5/h7-11H,6H2,1-5H3/t7?,8-,9-,10-,11-/m1/s1", "smiles": "COC(C)(CC1O[C@@H]2[C@@H]1O[C@@H]3OC(C)(C)O[C@H]23)OC"}, {"compound_id": 3244171, "pref_name": "CYCLOHEXANONE, 2,4-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "NYOHMJCUHOBGBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h10-11H,7-9H2,1-6H3", "smiles": "CC(C)(C)C1CCC(=O)C(C1)C(C)(C)C"}, {"compound_id": 3442511, "pref_name": "N-(12-AMINODODECYL)-2-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)ACETAMIDE", "inchikey": "QRALSGYJOBEZSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H36N2O4/c1-19-16-24(28)30-22-17-20(12-13-21(19)22)29-18-23(27)26-15-11-9-7-5-3-2-4-6-8-10-14-25/h12-13,16-17H,2-11,14-15,18,25H2,1H3,(H,26,27)", "smiles": "CC1=CC(=O)Oc2cc(OCC(=O)NCCCCCCCCCCCCN)ccc12"}, {"compound_id": 3256566, "pref_name": "3-CYCLOPENTYLPROPIONYL CHLORIDE", "inchikey": "SZQVEGOXJYTLLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13ClO/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2", "smiles": "ClC(=O)CCC1CCCC1"}, {"compound_id": 3453611, "pref_name": "N-(4-CHLOROBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "MMPKQMNSYQFAEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2O/c11-9-3-1-8(2-4-9)7-13-10-12-5-6-14-10/h1-4H,5-7H2,(H,12,13)", "smiles": "Clc1ccc(CNC2=NCCO2)cc1"}, {"compound_id": 3192987, "pref_name": "2-(2-METHYLBUTAN-2-YL)CYCLOHEXYL ACETATE", "inchikey": "YEVACTAGDANHRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-5-13(3,4)11-8-6-7-9-12(11)15-10(2)14/h11-12H,5-9H2,1-4H3", "smiles": "CCC(C)(C)C1CCCCC1OC(C)=O"}, {"compound_id": 3239449, "pref_name": "TRIS(1,3-DIHYDROXYPROP-2-YL) BORATE", "inchikey": "WWNXZGLIVBDXMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21BO9/c11-1-7(2-12)17-10(18-8(3-13)4-14)19-9(5-15)6-16/h7-9,11-16H,1-6H2", "smiles": "OCC(CO)OB(OC(CO)CO)OC(CO)CO"}, {"compound_id": 3427848, "pref_name": "1,1,1-TRIFLUORONONAN-2-ONE ", "inchikey": "NDQOKFMZSIKVBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15F3O/c1-2-3-4-5-6-7-8(13)9(10,11)12/h2-7H2,1H3", "smiles": "CCCCCCCC(=O)C(F)(F)F"}, {"compound_id": 2127496, "pref_name": "NEBICAPONE", "inchikey": "MRFOLGFFTUGAEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2", "smiles": "O=C(Cc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1"}, {"compound_id": 3453837, "pref_name": "N-(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YLCARBAMOYL)-1-(3-((2-FLUOROETHOXY)METHYL)THIOPHEN-2-YL)METHANESULFONAMIDE", "inchikey": "DREIJVRDHNCBHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18FN5O6S2/c1-24-13-17-11(18-14(19-13)25-2)16-12(21)20-28(22,23)8-10-9(3-6-27-10)7-26-5-4-15/h3,6H,4-5,7-8H2,1-2H3,(H2,16,17,18,19,20,21)", "smiles": "COc1nc(NC(=O)NS(=O)(=O)Cc2sccc2COCCF)nc(OC)n1"}, {"compound_id": 3247748, "pref_name": "PHENYL ACETOACETATE", "inchikey": "PFENPVAFZTUOOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h2-6H,7H2,1H3", "smiles": "CC(=O)CC(=O)Oc1ccccc1"}, {"compound_id": 3235079, "pref_name": "1-(4-AMINO-3,5-DICHLOROPHENYL)-2-[(1,1-DIMETHYLETHYL)AMINO]ETHAN-1-ONE HYDROCHLORIDE", "inchikey": "VCMBTLCRANMPCO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,16H,6,15H2,1-3H3;1H", "smiles": "Cl.O=C(C1=CC(Cl)=C(N)C(Cl)=C1)CNC(C)(C)C"}, {"compound_id": 3200585, "pref_name": "DI-TERT-BUTYL BICARBAMATE", "inchikey": "TYSZETYVESRFNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2O4/c1-9(2,3)15-7(13)11-12-8(14)16-10(4,5)6/h1-6H3,(H,11,13)(H,12,14)", "smiles": "CC(C)(C)OC(=O)NNC(=O)OC(C)(C)C"}, {"compound_id": 3220243, "pref_name": "PENTHIOPYRAD", "inchikey": "PFFIDZXUXFLSSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)", "smiles": "CC(C)CC(C)C1=C(C=CS1)NC(=O)C2=CN(N=C2C(F)(F)F)C"}, {"compound_id": 3429664, "pref_name": "CHROMAFENOZIDE", "inchikey": "HPNSNYBUADCFDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)", "smiles": "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc3OCCCc3c2C)C(C)(C)C"}, {"compound_id": 3441897, "pref_name": "3-((2,4-DIMETHYLPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "RQIIVEYJOUEMTJ-PFONDFGASA-N", "inchi": "InChI=1S/C16H19NO3/c1-9(2)17-8-13(18)14(16(17)20)15(19)12-6-5-10(3)7-11(12)4/h5-7,9,19H,8H2,1-4H3/b15-14-", "smiles": "CC(C)N1CC(=O)\\C(=C(\\O)/c2ccc(C)cc2C)\\C1=O"}, {"compound_id": 3238359, "pref_name": "DIPENTYL MALEATE", "inchikey": "NFCMRHDORQSGIS-KTKRTIGZSA-N", "inchi": "InChI=1S/C14H24O4/c1-3-5-7-11-17-13(15)9-10-14(16)18-12-8-6-4-2/h9-10H,3-8,11-12H2,1-2H3/b10-9-", "smiles": "CCCCCOC(=O)/C=CC(=O)OCCCCC"}, {"compound_id": 3225555, "pref_name": "GERANYL ACETATE", "inchikey": "HIGQPQRQIQDZMP-DHZHZOJOSA-N", "inchi": "InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+", "smiles": "CC(C)=CCCC(C)=CCOC(C)=O"}, {"compound_id": 3450158, "pref_name": "7-OXO-13,14,15,16-TETRANORLABD-8(17)-EN-12-AL", "inchikey": "NOTUMAFJLQEUEE-DUVNUKRYSA-N", "inchi": "InChI=1S/C16H24O2/c1-11-12(6-9-17)16(4)8-5-7-15(2,3)14(16)10-13(11)18/h9,12,14H,1,5-8,10H2,2-4H3/t12-,14-,16+/m0/s1", "smiles": "CC1(C)CCC[C@]2(C)[C@@H](CC=O)C(=C)C(=O)C[C@@H]12"}, {"compound_id": 3210304, "pref_name": "MYCOPHENOLIC ACID GLUCURONIDE", "inchikey": "BYFGTSAYQQIUCN-HGIHDBQLSA-N", "inchi": "InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/b9-4+/t15-,16-,17+,20-,23+/m0/s1", "smiles": "C/C(=CCc1c(c(C)c2COC(=O)c2c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC)/CCC(=O)O"}, {"compound_id": 3247114, "pref_name": "(2-CARBOXY-M-TOLYL)HYDROXYMERCURY, MONOSODIUM SALT", "inchikey": "ZRKHGTJFBSPATN-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H7O2.Hg.H2O/c1-6-4-2-3-5-7(6)8(9)10;;/h2-4H,1H3,(H,9,10);;1H2/q;+1;/p-1", "smiles": "O|[Hg]c1cccc(C)c1C(O)=O.[Na+]"}, {"compound_id": 3210101, "pref_name": "NONANE, 1,9-DIIODO-", "inchikey": "QVXLFUVDXDMDFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18I2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2", "smiles": "ICCCCCCCCCI"}, {"compound_id": 3205569, "pref_name": "1-[3-[(DIMETHYLAMINO)METHYL]-4-HYDROXYPHENYL]ETHANONE", "inchikey": "WAENDPRPZPEBQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8(13)9-4-5-11(14)10(6-9)7-12(2)3/h4-6,14H,7H2,1-3H3", "smiles": "CN(C)Cc1cc(ccc1O)C(C)=O"}, {"compound_id": 3204077, "pref_name": "(4R,9BETA,16ALPHA)-16,20,25-TRIHYDROXY-9,10,14-TRIMETHYL-1,11,22-TRIOXO-4,9-CYCLO-9,10-SECOCHOLESTA-2,5-DIEN-2-YL BETA-D-GLUCOPYRANOSIDE", "inchikey": "QCAZYVAEXLGYLV-HPCBBFKLSA-N", "inchi": "InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10-12,14-16H2,1-8H3/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1", "smiles": "CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C"}, {"compound_id": 3455840, "pref_name": "2-(2-CHLOROPHENOXY)-1-(5-(4-CHLOROPHENYLAMINO)-2-PHENYL-1,3,4-THIADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "SHEGWCSWUOYSEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17Cl2N3O2S/c23-16-10-12-17(13-11-16)25-22-26-27(21(30-22)15-6-2-1-3-7-15)20(28)14-29-19-9-5-4-8-18(19)24/h1-13,21H,14H2,(H,25,26)", "smiles": "Clc1ccc(NC2=NN(C(S2)c3ccccc3)C(=O)COc4ccccc4Cl)cc1"}, {"compound_id": 3427314, "pref_name": "M-METHYL-6-BENZYLTHIOINOSINE ", "inchikey": "RFGAQVIVJYKHHC-SCFUHWHPSA-N", "inchi": "InChI=1S/C18H20N4O4S/c1-10-3-2-4-11(5-10)7-27-17-13-16(19-8-20-17)22(9-21-13)18-15(25)14(24)12(6-23)26-18/h2-5,8-9,12,14-15,18,23-25H,6-7H2,1H3/t12-,14-,15-,18-/m1/s1", "smiles": "Cc1cccc(CSc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c1"}, {"compound_id": 3443363, "pref_name": "2-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)-N-(5-2-CHLOROPHENYL-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "BIBXOLJIONCAKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN4O3S2/c14-7-4-2-1-3-6(7)11-17-18-12(23-11)15-9(19)5-8-10(20)16-13(21)22-8/h1-4,8H,5H2,(H,15,18,19)(H,16,20,21)", "smiles": "Clc1ccccc1c2nnc(NC(=O)CC3SC(=O)NC3=O)s2"}, {"compound_id": 3259747, "pref_name": "PROPYL CHLOROACETATE", "inchikey": "QJZNRCWAXUGABH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO2/c1-2-3-8-5(7)4-6/h2-4H2,1H3", "smiles": "CCCOC(=O)CCl"}, {"compound_id": 3231810, "pref_name": "6-BENZOYL-2-METHOXYNAPHTHALENE", "inchikey": "NGPLOXCCMGHIEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O2/c1-20-17-10-9-14-11-16(8-7-15(14)12-17)18(19)13-5-3-2-4-6-13/h2-12H,1H3", "smiles": "COc1cc2ccc(cc2cc1)C(=O)c1ccccc1"}, {"compound_id": 3458782, "pref_name": "3-(4-METHOXYPHENYL)-1-HYDROXY-3-OXOPROPANE-1-SULFONATE SODIUM", "inchikey": "AOZGKBOITNTPLR-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H12O6S.Na/c1-16-8-4-2-7(3-5-8)9(11)6-10(12)17(13,14)15;/h2-5,10,12H,6H2,1H3,(H,13,14,15);/q;+1/p-1", "smiles": "[Na+].COc1ccc(cc1)C(=O)CC(O)S(=O)(=O)[O-]"}, {"compound_id": 3195654, "pref_name": "SULFOXAFLOR METABOLITE (X11519540)", "inchikey": "HTDSUIIOMMBPMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10F3NO2S/c1-6(16(2,14)15)7-3-4-8(13-5-7)9(10,11)12/h3-6H,1-2H3", "smiles": "CC(C1=CN=C(C=C1)C(F)(F)F)S(=O)(=O)C"}, {"compound_id": 3233755, "pref_name": "11-OXO-17,23-EPOXYVERATRAMAN-3-YL HEXOPYRANOSIDE (PSEUDOJERVINE)", "inchikey": "HYDDDNUKNMMWBD-WJWSUNTISA-N", "inchi": "InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15?,17?,19-,20?,21?,22+,23?,25?,26-,27+,29?,30?,31+,32?,33-/m0/s1", "smiles": "C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1"}, {"compound_id": 3228343, "pref_name": "2-METHOXY-4-NITROBENZOYL CHLORIDE", "inchikey": "DJDAPLBWGIXUAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO4/c1-14-7-4-5(10(12)13)2-3-6(7)8(9)11/h2-4H,1H3", "smiles": "COc1c(ccc(c1)[N+](=O)[O-])C(=O)Cl"}, {"compound_id": 3255603, "pref_name": "2,2-DICHLORO-N-(4-CHLORO-2-NITROPHENYL)ACETAMIDE", "inchikey": "QKFACLSIOLLYTR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5Cl3N2O3/c9-4-1-2-5(6(3-4)13(15)16)12-8(14)7(10)11/h1-3,7H,(H,12,14)", "smiles": "O=C(NC1=CC=C(Cl)C=C1[N+](=O)[O-])C(Cl)Cl"}, {"compound_id": 3447462, "pref_name": "1-METHYL-2-NITRO-3-{(2-METHOXY)TETRAHYDRO-3-FURYLMETHYL}GUANIDINE", "inchikey": "IGNOYRDGRHSCQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N4O4/c1-9-8(11-12(13)14)10-5-6-3-4-16-7(6)15-2/h6-7H,3-5H2,1-2H3,(H2,9,10,11)", "smiles": "CN\\C(=N/[N+](=O)[O-])\\NCC1CCOC1OC"}, {"compound_id": 3220936, "pref_name": "ETHAMETSULFURON METHYL METABOLITE (IN-RXR81)", "inchikey": "DUYAXPVHTPXPBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N6O6S/c1-24-8(19)6-4-2-3-5-7(6)25(22,23)18-12(21)17-10-14-9(13)15-11(20)16-10/h2-5H,1H3,(H5,13,14,15,16,17,18,20,21)", "smiles": "Nc2nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)nc(O)n2"}, {"compound_id": 3243945, "pref_name": "3-[[(1-HYDROXY-2-NAPHTHYL)CARBONYL]AMINO]-4-(METHYLOCTADECYLAMINO)BENZOIC ACID", "inchikey": "NZRIXKUVUIVTFM-UHFFFAOYSA-N", "inchi": "InChI=1/C37H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-39(2)34-26-24-30(37(42)43)28-33(34)38-36(41)32-25-23-29-21-18-19-22-31(29)35(32)40/h18-19,21-26,28,40H,3-17,20,27H2,1-2H3,(H,38,41)(H,42,43)", "smiles": "O=C(O)C1=CC=C(C(=C1)NC(=O)C=2C=CC=3C=CC=CC3C2O)N(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3459056, "pref_name": "3-(4-AMINO-3-PHENYLTHIAZOL-2(3H)-YLIDENEAMINO)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "SLCCONHCLSXXNT-UZYVYHOESA-N", "inchi": "InChI=1S/C18H15N5OS/c1-12-20-15-10-6-5-9-14(15)17(24)23(12)21-18-22(16(19)11-25-18)13-7-3-2-4-8-13/h2-11H,19H2,1H3/b21-18-", "smiles": "CC1=Nc2ccccc2C(=O)N1\\N=C\\3/SC=C(N)N3c4ccccc4"}, {"compound_id": 3456514, "pref_name": "4-CHLORO-N-(5-((2,4-DIMETHYLPHENOXY)METHYL)-1,3,4-THIADIAZOL-2-YLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "NIMOZJWXJIVZKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN4O2S2/c1-11-3-8-15(12(2)9-11)26-10-16-23-24-19(28-16)22-18(27)21-17(25)13-4-6-14(20)7-5-13/h3-9H,10H2,1-2H3,(H2,21,22,24,25,27)", "smiles": "Cc1ccc(OCc2nnc(NC(=S)NC(=O)c3ccc(Cl)cc3)s2)c(C)c1"}, {"compound_id": 3431531, "pref_name": "SID516989 ", "inchikey": "IOZVKDXPBWBUKY-LQIBPGRFSA-N", "inchi": "InChI=1S/C19H18O3/c1-21-18-11-5-15(6-12-18)3-9-17(20)10-4-16-7-13-19(22-2)14-8-16/h3-14H,1-2H3/b9-3+,10-4+", "smiles": "COc1ccc(\\C=C\\C(=O)\\C=C\\c2ccc(OC)cc2)cc1"}, {"compound_id": 3249446, "pref_name": "1-AMINO-4-[[4-[[4-CHLORO-6-[[3(OR4)-SULPHOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-3-SULPHOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "VXFCBAKKUOMQFH-UHFFFAOYSA-N", "inchi": "InChI=1/C23H16N6O8S2/c24-20-17(39(35,36)37)8-15(18-19(20)22(31)13-4-2-1-3-12(13)21(18)30)28-11-5-6-14(16(7-11)38(32,33)34)29-23-26-9-25-10-27-23/h1-10,28H,24H2,(H,32,33,34)(H,35,36,37)(H,25,26,27,29)", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(NC=5N=CN=CN5)C(=C4)S(=O)(=O)O)=C13)S(=O)(=O)O"}, {"compound_id": 3246431, "pref_name": "CHLORPHENIRAMINE N-OXIDE", "inchikey": "NMEICKDXQPVPKK-OAHLLOKOSA-N", "inchi": "InChI=1S/C16H19ClN2O/c1-19(2,20)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m1/s1", "smiles": "CN(C)(=O)CC[C@H](c1ccc(Cl)cc1)c1ccccn1"}, {"compound_id": 3225047, "pref_name": "1,2,3-PROPANETRIOL, POLYMER WITH (CHLOROMETHYL)OXIRANE", "inchikey": "UQDDVIGJWPTDNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO.C3H8O3/c4-1-3-2-5-3;4-1-3(6)2-5/h3H,1-2H2;3-6H,1-2H2", "smiles": "ClCC1CO1.OCC(O)CO"}, {"compound_id": 2322049, "pref_name": "SIPONIMOD FUMARATE", "inchikey": "JNLIKIBISICTMS-PEJBKAKVSA-N", "inchi": "InChI=1S/2C29H35F3N2O3.C4H4O4/c2*1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32;5-3(6)1-2-4(7)8/h2*9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36);1-2H,(H,5,6)(H,7,8)/b2*33-19+;2-1+", "smiles": "CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3233245, "pref_name": "PHOSPHAMIDON (E ISOMER)", "inchikey": "RGCLLPNLLBQHPF-CMDGGOBGSA-N", "inchi": "InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3/b9-8+", "smiles": "CCN(CC)C(=O)/C(=C(/C)OP(=O)(OC)OC)/Cl"}, {"compound_id": 3453170, "pref_name": "3,4-DIHYDRO-N-(3-PHENYLALLYLIDENE)-3-(5-STYRYL-1,2,4-OXADIAZOL-3-YL)-2H-CHROMEN-2-AMINE", "inchikey": "MNMVUPHPSGFSQJ-XWTKVMSWSA-N", "inchi": "InChI=1S/C28H23N3O2/c1-3-10-21(11-4-1)14-9-19-29-28-24(20-23-15-7-8-16-25(23)32-28)27-30-26(33-31-27)18-17-22-12-5-2-6-13-22/h1-19,24,28H,20H2/b14-9+,18-17+,29-19-", "smiles": "C1C(C(Oc2ccccc12)\\N=C/C=C/c3ccccc3)c4noc(\\C=C\\c5ccccc5)n4"}, {"compound_id": 3201967, "pref_name": "TETRAISOPROPYLSTANNANE", "inchikey": "NJASUIDIZMMYED-UHFFFAOYSA-N", "inchi": "InChI=1/4C3H7.Sn/c4*1-3-2;/h4*3H,1-2H3;/rC12H28Sn/c1-9(2)13(10(3)4,11(5)6)12(7)8/h9-12H,1-8H3", "smiles": "CC(C)[Sn](C(C)C)(C(C)C)C(C)C"}, {"compound_id": 3442732, "pref_name": "3-(4-FLUOROPHENYL)-1-(FURAN-2-YL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "HMODFAGXJHIOSN-XTIXFMTESA-N", "inchi": "InChI=1S/C22H23FN2O7/c1-22(2)31-19-18(28-3)17(30-20(19)32-22)14-11-15(26)24(13-8-6-12(23)7-9-13)21(27)25(14)16-5-4-10-29-16/h4-10,14,17-20H,11H2,1-3H3/t14?,17-,18+,19-,20-/m1/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C3CC(=O)N(C(=O)N3c4occc4)c5ccc(F)cc5"}, {"compound_id": 3443800, "pref_name": "1-(2-METHYL-4-OXO-4H-QUINAZOLIN-3-YL)-4-HYDROXY BENZENE", "inchikey": "NTYLZXMLRWNIMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c1-10-16-14-5-3-2-4-13(14)15(19)17(10)11-6-8-12(18)9-7-11/h2-9,18H,1H3", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(O)cc3"}, {"compound_id": 3260814, "pref_name": "LANTHIONINE", "inchikey": "DWPCPZJAHOETAG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)", "smiles": "O=C(O)C(N)CSCC(N)C(=O)O"}, {"compound_id": 3239818, "pref_name": "4-TERT-BUTOXYBENZYLAMINE", "inchikey": "HOKKUMFXFSCQHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-7H,8,12H2,1-3H3", "smiles": "CC(C)(C)Oc1ccc(CN)cc1"}, {"compound_id": 3203399, "pref_name": "METHYL HYDROGEN 2-DODECENYLSUCCINATE", "inchikey": "ODEWOYUSIFGKRS-UHFFFAOYSA-M", "inchi": "InChI=1/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(14-16(18)19)17(20)21-2/h11-12,15H,3-10,13-14H2,1-2H3,(H,18,19)/p-1", "smiles": "O=C([O-])CC(C(=O)OC)CC=CCCCCCCCCC"}, {"compound_id": 3429338, "pref_name": "2-(4-(BIPHENYL-2-YLMETHOXY)-2-METHOXYPHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "ZVULSSSMANUZDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H32N2O4/c1-39-32-21-27(40-22-25-12-8-9-15-28(25)23-10-4-2-5-11-23)17-18-29(32)33-35-30-20-24(34(37)38)16-19-31(30)36(33)26-13-6-3-7-14-26/h2,4-5,8-12,15-21,26H,3,6-7,13-14,22H2,1H3,(H,37,38)", "smiles": "COc1cc(OCc2ccccc2c3ccccc3)ccc1c4nc5cc(ccc5n4C6CCCCC6)C(=O)O"}, {"compound_id": 3236151, "pref_name": "5-METHYL-3-(1,1,3,3-TETRAMETHYLBUTYL)PYROCATECHOL", "inchikey": "KEUANYXDVWBCRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-10-7-11(13(17)12(16)8-10)15(5,6)9-14(2,3)4/h7-8,16-17H,9H2,1-6H3", "smiles": "Cc1cc(c(O)c(O)c1)C(C)(C)CC(C)(C)C"}, {"compound_id": 3435464, "pref_name": "ETHYL 2-(7-FLUORO-6-(5-NITRO-1,3-DIOXOISOINDOLIN-2-YL)-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)PROPANOATE", "inchikey": "GMSGVBIVVSWHED-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16FN3O8/c1-3-32-21(29)10(2)23-16-8-15(14(22)7-17(16)33-9-18(23)26)24-19(27)12-5-4-11(25(30)31)6-13(12)20(24)28/h4-8,10H,3,9H2,1-2H3", "smiles": "CCOC(=O)C(C)N1C(=O)COc2cc(F)c(cc12)N3C(=O)c4ccc(cc4C3=O)[N+](=O)[O-]"}, {"compound_id": 3203320, "pref_name": "DODEC-11-EN-2-ONE", "inchikey": "OPLPMLGBZCNBGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3H,1,4-11H2,2H3", "smiles": "CC(=O)CCCCCCCCC=C"}, {"compound_id": 2125149, "pref_name": "RIBOCICLIB SUCCINATE", "inchikey": "NHANOMFABJQAAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N8O.C4H6O4/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30;5-3(6)1-2-4(7)8/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28);1-2H2,(H,5,6)(H,7,8)", "smiles": "CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.O=C(O)CCC(=O)O"}, {"compound_id": 3260445, "pref_name": "2,4-DICHLOROTOLUENE", "inchikey": "FUNUTBJJKQIVSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3", "smiles": "Cc1ccc(Cl)cc1Cl"}, {"compound_id": 3231828, "pref_name": "2,4,8,10-TETRAOXASPIRO(5.5)UNDECANE-3,9-BISPROPIONOHYDRAZIDE", "inchikey": "YCZPNCIOGSJLMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N4O6/c14-16-9(18)1-3-11-20-5-13(6-21-11)7-22-12(23-8-13)4-2-10(19)17-15/h11-12H,1-8,14-15H2,(H,16,18)(H,17,19)/t11-,12-,13-/m0/s1", "smiles": "NNC(=O)CCC1OCC2(CO1)COC(CCC(=O)NN)OC2"}, {"compound_id": 3241083, "pref_name": "2-ACETAMIDO-3-HYDROXYPROPANOIC ACID", "inchikey": "JJIHLJJYMXLCOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)", "smiles": "CC(=O)NC(CO)C(=O)O"}, {"compound_id": 3451621, "pref_name": "BENZYLIDEN-SELENOSEMICARBAZIDE", "inchikey": "DPWVMSHLCZCSMQ-UXBLZVDNSA-N", "inchi": "InChI=1S/C8H9N3Se/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)/b10-6+", "smiles": "NC(=[Se])N\\N=C\\c1ccccc1"}, {"compound_id": 3226410, "pref_name": "METHIOPROPAMINE\u00c2\u00a0(MPA)", "inchikey": "HPHUWHKFQXTZPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NS/c1-7(9-2)6-8-4-3-5-10-8/h3-5,7,9H,6H2,1-2H3", "smiles": "CNC(C)Cc1cccs1"}, {"compound_id": 3220196, "pref_name": "3-\u00df-HYDROXYPREGNA-5,16-DIEN-20-ONE", "inchikey": "YLFRRPUBVUAHSR-RRPFGEQOSA-N", "inchi": "InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3", "smiles": "O=C(C1=CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C"}, {"compound_id": 3220993, "pref_name": "BENZENESULFONIC ACID, 3,3'-(3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS[6-HYDROXY-, SODIUM SALT (1:3)", "inchikey": "BLWPFMRCWCZECF-UHFFFAOYSA-K", "inchi": "InChI=1/C20H14O10S2.3Na/c21-15-7-5-11(9-17(15)31(24,25)26)20(14-4-2-1-3-13(14)19(23)30-20)12-6-8-16(22)18(10-12)32(27,28)29;;;/h1-10,21-22H,(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].OC1=CC=C(C=C1S([O-])(=O)=O)C1(OC(=O)C2=CC=CC=C12)C1=CC=C([O-])C(=C1)S([O-])(=O)=O"}, {"compound_id": 3434730, "pref_name": "GLYCEOLLIN II", "inchikey": "DDJVLBCETGUEBO-AZUAARDMSA-N", "inchi": "InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1", "smiles": "CC1(C)Oc2cc3OC[C@]4(O)[C@@H](Oc5cc(O)ccc45)c3cc2C=C1"}, {"compound_id": 3433792, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-(ISOPROPYLAMINO)-2-OXOACETATE", "inchikey": "VUGWTXXLUJQGDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrClF3N3O3/c1-9(2)25-16(27)17(28)29-8-26-14(10-3-5-11(20)6-4-10)12(7-24)13(19)15(26)18(21,22)23/h3-6,9H,8H2,1-2H3,(H,25,27)", "smiles": "CC(C)NC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3214977, "pref_name": "2,4,6-TRIMETHOXYPHENOL", "inchikey": "HSJYYLNJWGKZMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O4/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5,10H,1-3H3", "smiles": "COc1cc(OC)c(O)c(OC)c1"}, {"compound_id": 3215939, "pref_name": "4-(2,5-XYLYLAZO)-O-TOLUIDINE", "inchikey": "OETSEAZERPXVGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3/c1-10-4-5-11(2)15(8-10)18-17-14-7-6-13(16)9-12(14)3/h4-9H,16H2,1-3H3", "smiles": "Cc1ccc(C)c(c1)N=Nc2ccc(N)cc2C"}, {"compound_id": 3234691, "pref_name": "2-[N-[2-[(Z)-OCTADEC-9-ENYLAMINO]ETHYL]ACETAMIDO]ETHYL ACETATE", "inchikey": "WBXMSJPVUUSZHF-QXMHVHEDSA-N", "inchi": "InChI=1/C26H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21-22-28(25(2)29)23-24-31-26(3)30/h11-12,27H,4-10,13-24H2,1-3H3", "smiles": "O=C(OCCN(C(=O)C)CCNCCCCCCCCC=CCCCCCCCC)C"}, {"compound_id": 3205024, "pref_name": "1,2,2-TRICHLORO-1,1-DIFLUOROETHANE", "inchikey": "FQAMAOOEZDRHHB-UHFFFAOYSA-N", "inchi": "InChI=1/C2HCl3F2/c3-1(4)2(5,6)7/h1H", "smiles": "FC(F)(Cl)C(Cl)Cl"}, {"compound_id": 3222460, "pref_name": "2-(BROMOMETHYL)-5-FLUORO-2,3-DIHYDROBENZOFURAN", "inchikey": "LWMNGWOYGHJPHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8BrFO/c10-5-8-4-6-3-7(11)1-2-9(6)12-8/h1-3,8H,4-5H2", "smiles": "FC1=CC=C2OC(CBr)CC2=C1"}, {"compound_id": 3241290, "pref_name": "SPIRIPROSTIL", "inchikey": "FFUQYYWTQVXVNM-YRNRMSPPSA-N", "inchi": "InChI=1S/C20H34N2O4/c1-2-3-4-7-10-15-13-14-20(18(25)21-19(26)22-20)16(15)11-8-5-6-9-12-17(23)24/h15-16H,2-14H2,1H3,(H,23,24)(H2,21,22,25,26)/t15-,16+,20-/m0/s1", "smiles": "CCCCCC[C@H]1CC[C@]2(NC(=O)NC2=O)[C@@H]1CCCCCCC(O)=O"}, {"compound_id": 3193296, "pref_name": "SODIUM 3-[[4-ACETAMIDOPHENYL]AZO]-7-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "WOXMKPXZTRBQBG-UHFFFAOYSA-M", "inchi": "InChI=1/C18H16N4O5S.Na/c1-10(23)20-13-3-5-14(6-4-13)21-22-17-16(28(25,26)27)9-11-8-12(19)2-7-15(11)18(17)24;/h2-9,24H,19H2,1H3,(H,20,23)(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=C(N=NC=2C(O)=C3C=CC(N)=CC3=CC2S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3458163, "pref_name": "1-(9-ANTHRYL)-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "YCOPCMNKNJLSFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N6/c1-3-9-16-14(7-1)13-15-8-2-4-10-17(15)20(16)22-27-29-24-28-26-21-18-11-5-6-12-19(18)25-23(21)30(22)24/h1-7,9,11-12,14-16,25H,8,10,13H2", "smiles": "C1C=CCC2=C(C3C=CC=CC3CC12)c4nnc5nnc6c7ccccc7[nH]c6n45"}, {"compound_id": 3199478, "pref_name": "1H-DIBENZO(DE,H)QUINOLINE-2,7-DIONE", "inchikey": "NHOYROCTVIDOJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO2/c18-13-8-9-4-3-7-12-14(9)15(17-13)10-5-1-2-6-11(10)16(12)19/h1-8H,(H,17,18)", "smiles": "O=c1[nH]c2c3c(cccc3c(=O)c3ccccc23)c1"}, {"compound_id": 3236339, "pref_name": "N,N'-ETHYLENEBIS(3,4,5,6-TETRACHLOROPHTHALIMIDE)", "inchikey": "UXBPFRRDCKDGFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H4Cl8N2O4/c19-7-3-4(8(20)12(24)11(7)23)16(30)27(15(3)29)1-2-28-17(31)5-6(18(28)32)10(22)14(26)13(25)9(5)21/h1-2H2", "smiles": "Clc1c(Cl)c(Cl)c(Cl)c2c1C(=O)N(CCN1C(=O)c3c(C1=O)c(Cl)c(Cl)c(Cl)c3Cl)C2=O"}, {"compound_id": 3446666, "pref_name": "5-(PYRIDIN-3-YL)-1,2,4-OXADIAZOLE", "inchikey": "WPSIEWINXDEPSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O/c1-2-6(4-8-3-1)7-9-5-10-11-7/h1-5H", "smiles": "o1ncnc1c2cccnc2"}, {"compound_id": 3249500, "pref_name": "CARBONIC ACID, 1,1-DIMETHYLETHYL 4-NITROPHENYL ESTER", "inchikey": "XNPGBDJTEBCMHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO5/c1-11(2,3)17-10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3", "smiles": "CC(C)(C)OC(=O)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3441710, "pref_name": "(1R,4AS,6S,8R,8AS)-8-HYDROXY-6,8A-DIMETHYL-5-METHYLENE-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-1,2-DICARBALDEHYDE", "inchikey": "AKSBEXNBIJAHCH-MKJLKUPLSA-N", "inchi": "InChI=1S/C15H20O3/c1-9-6-14(18)15(3)12(10(9)2)5-4-11(7-16)13(15)8-17/h4,7-9,12-14,18H,2,5-6H2,1,3H3/t9-,12-,13-,14+,15-/m0/s1", "smiles": "C[C@H]1C[C@@H](O)[C@@]2(C)[C@@H](CC=C(C=O)[C@@H]2C=O)C1=C"}, {"compound_id": 2128806, "pref_name": "TENOFOVIR ALAFENAMIDE", "inchikey": "LDEKQSIMHVQZJK-CAQYMETFSA-N", "inchi": "InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1", "smiles": "CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1"}, {"compound_id": 2125131, "pref_name": "RASAGILINE MESYLATE", "inchikey": "JDBJJCWRXSVHOQ-UTONKHPSSA-N", "inchi": "InChI=1S/C12H13N.CH4O3S/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-5(2,3)4/h1,3-6,12-13H,7-9H2;1H3,(H,2,3,4)/t12-;/m1./s1", "smiles": "C#CCN[C@@H]1CCc2ccccc21.CS(=O)(=O)O"}, {"compound_id": 3261436, "pref_name": "3-METHYLPHENYL CYCLOHEXANECARBOXYLATE", "inchikey": "WSOGYYKXYMIDJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O2/c1-11-6-5-9-13(10-11)16-14(15)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3", "smiles": "Cc1cccc(OC(=O)C2CCCCC2)c1"}, {"compound_id": 3232266, "pref_name": "ETHYLYLIDENE TRIACETATE", "inchikey": "AAGNGQHUXRGJEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O6/c1-5(9)12-4-8(13-6(2)10)14-7(3)11/h8H,4H2,1-3H3", "smiles": "CC(=O)OCC(OC(=O)C)OC(=O)C"}, {"compound_id": 3218695, "pref_name": "BENZENEACETIC ACID, 2,5-DIHYDROXY-", "inchikey": "IGMNYECMUMZDDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)", "smiles": "C1=CC(=C(C=C1O)CC(=O)O)O"}, {"compound_id": 3262269, "pref_name": "ISOXADIFEN-ETHYL", "inchikey": "MWKVXOJATACCCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3", "smiles": "C1(C(OCC)=O)=NOC(C1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3235141, "pref_name": "3-ETHYL-2-METHYLPENT-4-EN-2-OL", "inchikey": "QLZRBRNPJYJRDB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-5-7(6-2)8(3,4)9/h5,7,9H,1,6H2,2-4H3", "smiles": "OC(C)(C)C(C=C)CC"}, {"compound_id": 3228886, "pref_name": "ETHYL N-(1-ISOPROPYLCYCLOPENTANECARBONYL)GLYCINATE", "inchikey": "WLBAKXAIXDYCQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23NO3/c1-4-17-11(15)9-14-12(16)13(10(2)3)7-5-6-8-13/h10H,4-9H2,1-3H3,(H,14,16)", "smiles": "CCOC(=O)CNC(=O)C1(CCCC1)C(C)C"}, {"compound_id": 3194084, "pref_name": "N-MALEIMIDE", "inchikey": "MEZJQXVOMGUAMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO2/c1-10-6-7-11-4-2-3-5-12(11)15(10)16-13(17)8-9-14(16)18/h2-9H,1H3", "smiles": "Cc1c(N2C(=O)C=CC2=O)c2c(cccc2)cc1"}, {"compound_id": 2128552, "pref_name": "TRIMETHAPHAN", "inchikey": "CHQOEHPMXSHGCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1", "smiles": "O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1"}, {"compound_id": 3226768, "pref_name": "N2-FORMYL-L-ASPARAGINE", "inchikey": "JAVLYLWAJRRFPC-VKHMYHEASA-N", "inchi": "InChI=1/C5H8N2O4/c6-4(9)1-3(5(10)11)7-2-8/h2-3H,1H2,(H2,6,9)(H,7,8)(H,10,11)", "smiles": "O=CNC(C(=O)O)CC(=O)N"}, {"compound_id": 3223751, "pref_name": "1,2,3,4,5-PENTAMETHYL-1H-PYRROLE", "inchikey": "IQBFHKGECNYUMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N/c1-6-7(2)9(4)10(5)8(6)3/h1-5H3", "smiles": "Cn1c(C)c(C)c(C)c1C"}, {"compound_id": 3426868, "pref_name": "(S)-2-((R)-1-(1H-INDOL-3-YL)PROPAN-2-YLAMINO)-1-(3-CHLOROPHENYL)ETHANOL ", "inchikey": "AGWBMRMDTWHPJM-BFUOFWGJSA-N", "inchi": "InChI=1S/C19H21ClN2O/c1-13(9-15-11-22-18-8-3-2-7-17(15)18)21-12-19(23)14-5-4-6-16(20)10-14/h2-8,10-11,13,19,21-23H,9,12H2,1H3/t13-,19-/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2ccccc12)NC[C@@H](O)c3cccc(Cl)c3"}, {"compound_id": 3252175, "pref_name": "UNDECAFLUOROPENTYL 2-METHYLPROP-2-ENOATE", "inchikey": "BWIUYRXKEFSAJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5F11O2/c1-3(2)4(21)22-9(19,20)7(14,15)5(10,11)6(12,13)8(16,17)18/h1H2,2H3", "smiles": "CC(=C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3212828, "pref_name": "METHYL TETRAHYDRO-2-FURANCARBOXYLATE", "inchikey": "IXHZGHPQQTXOKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-8-6(7)5-3-2-4-9-5/h5H,2-4H2,1H3", "smiles": "COC(=O)C1CCCO1"}, {"compound_id": 3231324, "pref_name": "4-ANILINOFURAN-2(5H)-ONE", "inchikey": "CMEWGTYCQMDKHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c12-10-6-9(7-13-10)11-8-4-2-1-3-5-8/h1-6,11H,7H2", "smiles": "O=C1OCC(=C1)Nc1ccccc1"}, {"compound_id": 3436981, "pref_name": "PHASEOLOIDIN", "inchikey": "MVFYXXNAFZRZAM-RGCYKPLRSA-N", "inchi": "InChI=1S/C14H18O9/c15-5-9-11(19)12(20)13(21)14(23-9)22-8-2-1-7(16)3-6(8)4-10(17)18/h1-3,9,11-16,19-21H,4-5H2,(H,17,18)/t9-,11-,12+,13-,14-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2ccc(O)cc2CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3248079, "pref_name": "2,3,4,5,6-PENTAFLUOROBENZYL 3-(2,2-DICHLOROVINYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE", "inchikey": "YATDSXRLIUJOQN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11Cl2F5O2/c1-15(2)6(3-7(16)17)8(15)14(23)24-4-5-9(18)11(20)13(22)12(21)10(5)19/h3,6,8H,4H2,1-2H3", "smiles": "CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2c(F)c(F)c(F)c(F)c2F"}, {"compound_id": 3454959, "pref_name": "(1S,2S,5S)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)-5-ETHYLCYCLOPENTANOL", "inchikey": "UFFCRPUNHBSGJK-ZOBUZTSGSA-N", "inchi": "InChI=1S/C17H22ClN3O/c1-2-14-5-6-15(9-13-3-7-16(18)8-4-13)17(14,22)10-21-12-19-11-20-21/h3-4,7-8,11-12,14-15,22H,2,5-6,9-10H2,1H3/t14-,15-,17-/m0/s1", "smiles": "CC[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn3cncn3"}, {"compound_id": 3451001, "pref_name": "ETHYL 2-(2-OXO-2H-CHROMEN-7-YLOXY)ACETATE", "inchikey": "ISXXLZFMWXHVPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O5/c1-2-16-13(15)8-17-10-5-3-9-4-6-12(14)18-11(9)7-10/h3-7H,2,8H2,1H3", "smiles": "CCOC(=O)COc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3449212, "pref_name": "SODIUM 2-(2,4-DICHLOROPHENOXY)ACETATE ", "inchikey": "RFOHRSIAXQACDB-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H6Cl2O3.Na/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;/h1-3H,4H2,(H,11,12);/q;+1/p-1", "smiles": "[Na+].[O-]C(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3226026, "pref_name": "2-{[2-(DIMETHYLAMINO)ETHYL](METHYL)AMINO}ETHANOL", "inchikey": "LSYBWANTZYUTGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2O/c1-8(2)4-5-9(3)6-7-10/h10H,4-7H2,1-3H3", "smiles": "CN(C)CCN(C)CCO"}, {"compound_id": 3202351, "pref_name": "2-ETHYLHEXYL 2-ETHYLHEXANOATE", "inchikey": "OUCGJMIVSYHBEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-5-9-11-14(7-3)13-18-16(17)15(8-4)12-10-6-2/h14-15H,5-13H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)C(CC)CCCC"}, {"compound_id": 3220560, "pref_name": "OROTIDINE 5'-MONOPHOSPHATE", "inchikey": "KYOBSHFOBAOFBF-XVFCMESISA-N", "inchi": "InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1", "smiles": "O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(=O)nc(cc1C(=O)O)O)COP(=O)(O)O"}, {"compound_id": 3261292, "pref_name": "SODIUM HYDROGEN MALATE, ESTER WITH GLYCEROL (3:1)", "inchikey": "UPOUOFQXOIMMFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O15/c16-7(1-10(19)20)13(25)28-4-6(30-15(27)9(18)3-12(23)24)5-29-14(26)8(17)2-11(21)22/h6-9,16-18H,1-5H2,(H,19,20)(H,21,22)(H,23,24)", "smiles": "[Na+].[Na+].[Na+].OC(CC([O-])=O)C(=O)OCC(COC(=O)C(O)CC([O-])=O)OC(=O)C(O)CC([O-])=O"}, {"compound_id": 3239402, "pref_name": "ALPHA-FURIL", "inchikey": "SXPUVBFQXJHYNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H", "smiles": "O=C(C(=O)c1ccco1)c1ccco1"}, {"compound_id": 3427392, "pref_name": "2-ACETYL-N-(2-CHLOROPYRIDIN-3-YL)-7-METHOXYBENZOFURAN-4-CARBOXAMIDE ", "inchikey": "QHCGTIDBZVWMRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O4/c1-9(21)14-8-11-10(5-6-13(23-2)15(11)24-14)17(22)20-12-4-3-7-19-16(12)18/h3-8H,1-2H3,(H,20,22)", "smiles": "COc1ccc(C(=O)Nc2cccnc2Cl)c3cc(oc13)C(=O)C"}, {"compound_id": 3255991, "pref_name": "CYCLOTETRADECANE", "inchikey": "KATXJJSCAPBIOB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H2", "smiles": "C1CCCCCCCCCCCCC1"}, {"compound_id": 3453182, "pref_name": "3BETA-HYDROXY-OLEAN-12-EN-28-PRENYLATE", "inchikey": "KLGMAXQIMCVYAF-PUZPAKLESA-N", "inchi": "InChI=1S/C35H56O3/c1-23(2)14-21-38-29(37)35-19-17-30(3,4)22-25(35)24-10-11-27-32(7)15-13-28(36)31(5,6)26(32)12-16-34(27,9)33(24,8)18-20-35/h10,14,25-28,36H,11-13,15-22H2,1-9H3/t25-,26-,27+,28-,32-,33+,34+,35-/m0/s1", "smiles": "CC(=CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C"}, {"compound_id": 3440764, "pref_name": "(Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1-(2-METHOXYLPHENYL)-1,2,3,6-TETRAHYDROPYRIMIDINE", "inchikey": "WICLXCHNTMUVAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN5O3/c1-4-24(12-15-9-10-19(21)22-11-15)20-17(26(27)28)13-25(14-23(20)2)16-7-5-6-8-18(16)29-3/h5-11H,4,12-14H2,1-3H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)c3ccccc3OC)[N+](=O)[O-]"}, {"compound_id": 3250512, "pref_name": "DINICONAZOLE-M", "inchikey": "FBOUIAKEJMZPQG-BLXFFLACSA-N", "inchi": "InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+/t14-/m0/s1", "smiles": "CC(C)(C)[C@H](/C(=Cc1ccc(cc1Cl)Cl)/n2cncn2)O"}, {"compound_id": 3221872, "pref_name": "1,4-BENZENEDIAMINE, N,N,N',N'-TETRAKIS[4-(DIETHYLAMINO)PHENYL]-", "inchikey": "CEASIDDAJACXTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H60N6/c1-9-47(10-2)37-17-25-41(26-18-37)51(42-27-19-38(20-28-42)48(11-3)12-4)45-33-35-46(36-34-45)52(43-29-21-39(22-30-43)49(13-5)14-6)44-31-23-40(24-32-44)50(15-7)16-8/h17-36H,9-16H2,1-8H3", "smiles": "CCN(CC)c1ccc(cc1)N(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC"}, {"compound_id": 3431834, "pref_name": "3-(1H-PYRAZOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "ALMSMDKNGFZAEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N7/c1-2-15-18-9(1)11-5-14-12-6-13-10(7-19(11)12)8-3-16-17-4-8/h1-7H,(H,15,18)(H,16,17)", "smiles": "c1cc(n[nH]1)c2cnc3cnc(cn23)c4cn[nH]c4"}, {"compound_id": 3207933, "pref_name": "TERT-BUTYL 2,4-DICHLORO-3-OXOBUTYRATE", "inchikey": "UHHZHVDHAQZWES-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12Cl2O3/c1-8(2,3)13-7(12)6(10)5(11)4-9/h6H,4H2,1-3H3", "smiles": "O=C(OC(C)(C)C)C(Cl)C(=O)CCl"}, {"compound_id": 3439297, "pref_name": "1-(NAPHTHALEN-1-YL)-3-(2,3,4-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "HTGCBDIBMMEKDS-ACCUITESSA-N", "inchi": "InChI=1S/C22H20O4/c1-24-20-14-12-16(21(25-2)22(20)26-3)11-13-19(23)18-10-6-8-15-7-4-5-9-17(15)18/h4-14H,1-3H3/b13-11+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccc3ccccc23)c(OC)c1OC"}, {"compound_id": 3225326, "pref_name": "DEOXYCORTICOSTERONE ACETATE", "inchikey": "VPGRYOFKCNULNK-ACXQXYJUSA-N", "inchi": "InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1", "smiles": "CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C"}, {"compound_id": 3207360, "pref_name": "1H-INDOLO[3,2,1-DE]PYRIDO[3,2,1-IJ][1,5]NAPHTHYRIDINE-12-CARBOXYLIC ACID, 13A-ETHYL-2,3,5,6,12,13,13A,13B-OCTAHYDRO-12-HYDROXY-9-METHOXY-, METHYL ESTER, (12S,13AS,13BS)- (VINCINE)", "inchikey": "QMSXPSURJTUZMP-HJNYFJLDSA-N", "inchi": "InChI=1S/C22H28N2O4/c1-4-21-9-5-10-23-11-8-16-15-7-6-14(27-2)12-17(15)24(18(16)19(21)23)22(26,13-21)20(25)28-3/h6-7,12,19,26H,4-5,8-11,13H2,1-3H3/t19-,21+,22+/m1/s1", "smiles": "CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=C(N4[C@](C2)(C(=O)OC)O)C=C(C=C5)OC"}, {"compound_id": 3439491, "pref_name": "[4,5-DIHYDRO-3-(NAPHTH-2-YL)-5-(3-NITROPHENYL)-1HPYRAZOL-1-YL]-ETHANONE", "inchikey": "BQJWQBQVZOZUAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O3/c25-11-10-23-21(18-6-3-7-19(13-18)24(26)27)14-20(22-23)17-9-8-15-4-1-2-5-16(15)12-17/h1-9,11-13,21H,10,14H2", "smiles": "[O-][N+](=O)c1cccc(c1)C2CC(=NN2CC=O)c3ccc4ccccc4c3"}, {"compound_id": 3427091, "pref_name": "3-[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)CARBONYL]PYRIDINE ", "inchikey": "NWMWQSWQZUSDIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O/c1-8-6-9(2)14(13-8)11(15)10-4-3-5-12-7-10/h3-7H,1-2H3", "smiles": "Cc1cc(C)n(n1)C(=O)c2cccnc2"}, {"compound_id": 3242482, "pref_name": "BIS(2-(2-ETHOXYETHOXY)ETHYL) PHTHALATE", "inchikey": "BWTZODIETZQWSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30O8/c1-3-23-9-11-25-13-15-27-19(21)17-7-5-6-8-18(17)20(22)28-16-14-26-12-10-24-4-2/h5-8H,3-4,9-16H2,1-2H3", "smiles": "CCOCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOCC"}, {"compound_id": 3253983, "pref_name": "CLOXYFONAC", "inchikey": "ZJRUTGDCLVIVRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)", "smiles": "OCc1cc(Cl)ccc1OCC(=O)O"}, {"compound_id": 3231014, "pref_name": "1,3-CYCLOHEXADIENE, 2-METHYL-", "inchikey": "XMWINMVFKPHMJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3", "smiles": "CC1=CCCC=C1"}, {"compound_id": 3445066, "pref_name": "DICYCLOPENTYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "WGLQLLFJVVSXRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31ClN2O4S/c1-16-23(27(32)34-20-7-3-4-8-20)25(22-15-36-26(31-22)18-11-13-19(29)14-12-18)24(17(2)30-16)28(33)35-21-9-5-6-10-21/h11-15,20-21,25,30H,3-10H2,1-2H3", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)OC2CCCC2)c3csc(n3)c4ccc(Cl)cc4)C(=O)OC5CCCC5"}, {"compound_id": 3247525, "pref_name": "AMMONIUM CHLORIDE ((NH4)CL)", "inchikey": "NLXLAEXVIDQMFP-UHFFFAOYSA-N", "inchi": "InChI=1S/ClH.H3N/h1H;1H3", "smiles": "[NH4+].[Cl-]"}, {"compound_id": 3258468, "pref_name": "2-METHYL-4-[[4-[[4-[(3-TOLYL)AMINO]PHENYL][4-[(3-TOLYLIMINO]-2,5-CYCLOHEXADIEN-1-YLIDENE]METHYL]PHENYL]AMINO]BENZENESULPHONIC ACID", "inchikey": "IIXWWFPZFCVALL-UHFFFAOYSA-N", "inchi": "InChI=1/C40H35N3O3S/c1-27-6-4-8-36(24-27)41-33-16-10-30(11-17-33)40(31-12-18-34(19-13-31)42-37-9-5-7-28(2)25-37)32-14-20-35(21-15-32)43-38-22-23-39(29(3)26-38)47(44,45)46/h4-26,41,43H,1-3H3,(H,44,45,46)", "smiles": "O=S(=O)(O)C1=CC=C(C=C1C)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC(=C4)C)C=C3)C5=CC=C(C=C5)NC6=CC=CC(=C6)C"}, {"compound_id": 3248649, "pref_name": "2-ANTHRACENESULFONIC ACID, 9,10-DIHYDRO-1,4-DIHYDROXY-9,10-DIOXO-3-(4-SULFOPHENOXY)-", "inchikey": "YCNHRWJJRCWZQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O11S2/c21-15-11-3-1-2-4-12(11)16(22)14-13(15)17(23)19(20(18(14)24)33(28,29)30)31-9-5-7-10(8-6-9)32(25,26)27/h1-8,23-24H,(H,25,26,27)(H,28,29,30)", "smiles": "Oc1c2C(=O)c3c(cccc3)C(=O)c2c(O)c(c1Oc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3259503, "pref_name": "2-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENE-1-CARBONITRILE", "inchikey": "ZJTPYSDRFRXYMI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-11(2)6-5-9-12-7-3-4-8-13(12)10-14/h3,6-7,12-13H,4-5,8-9H2,1-2H3", "smiles": "N#CC1CCC=CC1CCC=C(C)C"}, {"compound_id": 3452030, "pref_name": "ETHYL-2-(6-BENZOYL-2-(TRIFLUOROMETHYL)-1HBENZO[D]IMIDAZOLE-1-YL)ACETATE", "inchikey": "SPGWTYGGBIKWJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F3N2O3/c1-2-27-16(25)11-24-15-10-13(17(26)12-6-4-3-5-7-12)8-9-14(15)23-18(24)19(20,21)22/h3-10H,2,11H2,1H3", "smiles": "CCOC(=O)Cn1c(nc2ccc(cc12)C(=O)c3ccccc3)C(F)(F)F"}, {"compound_id": 3211964, "pref_name": "1H-1,2,4-TRIAZOLE-1-METHANAMINE, N,N-BIS(2-ETHYLHEXYL)-", "inchikey": "AVBBHCMDRGQBNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38N4/c1-5-9-11-18(7-3)13-22(17-23-16-20-15-21-23)14-19(8-4)12-10-6-2/h15-16,18-19H,5-14,17H2,1-4H3", "smiles": "CCCCC(CC)CN(CC(CC)CCCC)Cn1cncn1"}, {"compound_id": 3428194, "pref_name": "N-(4-(3-CHLORO-4-FLUOROPHENYLAMINO)-3-CYANO-7-(TRIFLUOROMETHOXY)QUINOLIN-6-YL)-4-(DIMETHYLAMINO)BUT-2-ENAMIDE ", "inchikey": "TVFXIBINWPOVQP-ONEGZZNKSA-N", "inchi": "InChI=1S/C23H18ClF4N5O2/c1-33(2)7-3-4-21(34)32-19-9-15-18(10-20(19)35-23(26,27)28)30-12-13(11-29)22(15)31-14-5-6-17(25)16(24)8-14/h3-6,8-10,12H,7H2,1-2H3,(H,30,31)(H,32,34)/b4-3+", "smiles": "CN(C)C\\C=C\\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OC(F)(F)F)C#N"}, {"compound_id": 3215719, "pref_name": "LYCOFLEXINE", "inchikey": "SJIMDGIDDDGXLI-OSRSDYAFSA-N", "smiles": "CC1CC2CC(=O)C34C2(CCCN(C3)CCC4)C(=O)C1"}, {"compound_id": 3230815, "pref_name": "ACETIC ACID, 2,2'-HYDRAZINYLIDENEBIS-", "inchikey": "QQQMJWSOHKTWDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O4/c5-6(1-3(7)8)2-4(9)10/h1-2,5H2,(H,7,8)(H,9,10)", "smiles": "NN(CC(O)=O)CC(O)=O"}, {"compound_id": 3456713, "pref_name": "1,1,1-TRIFLUORO-3-(TRIDECYLTHIO)PROPAN-2-ONE", "inchikey": "CCXRITMRLKUCTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H29F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-14-15(20)16(17,18)19/h2-14H2,1H3", "smiles": "CCCCCCCCCCCCCSCC(=O)C(F)(F)F"}, {"compound_id": 3219505, "pref_name": "BRILLIANT GREEN CATION", "inchikey": "HXCILVUBKWANLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1", "smiles": "CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3"}, {"compound_id": 3218219, "pref_name": "3,3-[VINYLENEBIS[(3-SULPHO-P-PHENYLENE)AZO]]BIS[6-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONIC] ACID, LITHIUM SODIUM SALT , COMPOUND WITH 2,2-(METHYLIMINO)DIETHANOL", "inchikey": "SIJXIJVTMFHNFM-GPEOJNFKSA-N", "inchi": "InChI=1S/C34H26N6O14S4/c35-21-7-4-19-12-29(57(49,50)51)31(33(41)24(19)14-21)39-37-23-9-6-18(27(16-23)55(43,44)45)3-1-17-2-10-26(28(11-17)56(46,47)48)38-40-32-30(58(52,53)54)13-20-5-8-22(36)15-25(20)34(32)42/h1-16,31-32H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b3-1+,39-37+,40-38+", "smiles": "[Li+].[Na+].[Na+].[Na+].CN(CCO)CCO.Nc1ccc2C=C(C(=N/Nc3ccc(C=Cc4ccc(NN=C5C(=O)c6cc(N)ccc6C=C5[S]([O-])(=O)=O)c(c4)[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)C(=O)c2c1)[S]([O-])(=O)=O"}, {"compound_id": 3217150, "pref_name": "2,3-EPOXYPROPYL OLEATE", "inchikey": "VWYIWOYBERNXLX-KTKRTIGZSA-N", "inchi": "InChI=1/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3", "smiles": "O=C(OCC1OC1)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3458851, "pref_name": "3-(6-CHLORO-1-THIA-3, 4, 9-TRIAZA-FLUOREN-2-YL)-2-PYRIDIN-2-YL-THIAZOLIDIN-4-ONE", "inchikey": "BGXJBFIMRZPJSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10ClN5OS2/c18-9-4-5-11-10(7-9)14-15(20-11)26-17(22-21-14)23-13(24)8-25-16(23)12-3-1-2-6-19-12/h1-7,16H,8H2", "smiles": "Clc1ccc2nc3sc(nnc3c2c1)N4C(SCC4=O)c5ccccn5"}, {"compound_id": 3460163, "pref_name": "2-(BENZYLSULFONYL)-5-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "JLYVRVVGAIMTBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O4S2/c1-13-16-19(29-17(13)18(22)25)23-21(24(20(16)26)15-10-6-3-7-11-15)30(27,28)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H2,22,25)", "smiles": "Cc1c(sc2N=C(N(C(=O)c12)c3ccccc3)S(=O)(=O)Cc4ccccc4)C(=O)N"}, {"compound_id": 3223722, "pref_name": "ETOPOSIDE CATECHOL", "inchikey": "CYOJPLOJEPTJMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30O13/c1-10-35-8-19-26(39-10)23(31)24(32)28(40-19)41-25-13-6-17-16(37-9-38-17)5-12(13)20(21-14(25)7-36-27(21)33)11-3-15(29)22(30)18(4-11)34-2/h3-6,10,14,19-21,23-26,28-32H,7-9H2,1-2H3", "smiles": "CC1OCC2C(C(C(C(O2)OC2c3cc4c(cc3C(c3cc(c(c(c3)OC)O)O)C3C2COC3=O)OCO4)O)O)O1"}, {"compound_id": 3211110, "pref_name": "REMIKIREN", "inchikey": "UXIGZRQVLGFTOU-VQXQMPIVSA-N", "inchi": "InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1", "smiles": "CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1"}, {"compound_id": 3210901, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-[2-[2-(ACETYLAMINO)PHENYL]ETHYL]-4-[[4-(DIETHYLAMINO)-2-METHYLPHENYL]IMINO]-1,4-DIHYDRO-1-OXO-", "inchikey": "XFESIBWPGWHDKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H34N4O3/c1-5-36(6-2)24-15-16-28(21(3)19-24)35-30-20-27(31(38)26-13-9-8-12-25(26)30)32(39)33-18-17-23-11-7-10-14-29(23)34-22(4)37/h7-16,19-20H,5-6,17-18H2,1-4H3,(H,33,39)(H,34,37)/b35-30-", "smiles": "CCN(CC)c1ccc(N=C2C=C(C(=O)NCCc3c(NC(=O)C)cccc3)C(=O)c3c2cccc3)c(C)c1"}, {"compound_id": 3441305, "pref_name": "N-(4-CHLOROPHENYLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "RYSDJQDANSTAGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27ClN2O4S/c20-15-11-13-16(14-12-15)21-19(24)22-27(25,26)18-10-8-6-4-2-1-3-5-7-9-17(18)23/h11-14,18H,1-10H2,(H2,21,22,24)", "smiles": "Clc1ccc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)cc1"}, {"compound_id": 3443176, "pref_name": "4-(2,4-DICHLOROBENZYLIDENEAMINO)-3-HYDROXYNAPHTHALENE-1-SULFONIC ACID", "inchikey": "MXYQMKMXCUCMKR-AWQFTUOYSA-N", "inchi": "InChI=1S/C17H11Cl2NO4S/c18-11-6-5-10(14(19)7-11)9-20-17-13-4-2-1-3-12(13)16(8-15(17)21)25(22,23)24/h1-9,21H,(H,22,23,24)/b20-9+", "smiles": "Oc1cc(c2ccccc2c1\\N=C\\c3ccc(Cl)cc3Cl)S(=O)(=O)O"}, {"compound_id": 3202982, "pref_name": "BENZENESULFONIC ACID, 2-[[4-[[2,4-DIAMINO-5-[(2-HYDROXY-5-SULFOPHENYL)AZO]PHENYL]AZO]PHENYL]AMINO]-5-NITRO-", "inchikey": "NHVZQBVLWFFFOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N8O9S2/c25-17-11-18(26)21(30-31-22-10-16(42(36,37)38)6-8-23(22)33)12-20(17)29-28-14-3-1-13(2-4-14)27-19-7-5-15(32(34)35)9-24(19)43(39,40)41/h1-12,27,30H,25-26H2,(H,36,37,38)(H,39,40,41)/b29-28-,31-22+", "smiles": "Nc1cc(N)c(cc1N/N=C/1C=C(C=CC1=O)S(=O)(=O)O)N=Nc1ccc(Nc2c(cc(cc2)[N+](=O)[O-])S(=O)(=O)O)cc1"}, {"compound_id": 3215113, "pref_name": "FROXIPROST", "inchikey": "REFZGTXXBBUTMJ-AOZJWXRTSA-N", "inchi": "InChI=1S/C24H29F3O6/c1-32-23(31)10-5-3-2-4-9-19-20(22(30)14-21(19)29)12-11-17(28)15-33-18-8-6-7-16(13-18)24(25,26)27/h2,4-8,10-13,17,19-22,28-30H,3,9,14-15H2,1H3/b4-2-,10-5-,12-11+/t17-,19?,20-,21?,22?/m1/s1", "smiles": "COC(=O)/C=CCC=C/CC1C(O)CC(O)[C@@H]1C=C[C@@H](O)COc2cccc(c2)C(F)(F)F"}, {"compound_id": 3207209, "pref_name": "HEXYL CINNAMATE", "inchikey": "UYWPFEKMTYDVQM-VAWYXSNFSA-N", "inchi": "InChI=1/C15H20O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14/h5-7,9-12H,2-4,8,13H2,1H3", "smiles": "O=C(OCCCCCC)C=CC=1C=CC=CC1"}, {"compound_id": 3228811, "pref_name": "(1R-CIS)-1-(2,2,6-TRIMETHYLCYCLOHEXYL)ETHANONE", "inchikey": "LGEFCQRTSXYJAD-SCZZXKLOSA-N", "inchi": "InChI=1S/C11H20O/c1-8-6-5-7-11(3,4)10(8)9(2)12/h8,10H,5-7H2,1-4H3/t8-,10+/m1/s1", "smiles": "C[C@@H]1CCCC(C)(C)[C@@H]1C(C)=O"}, {"compound_id": 3433124, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-1-(2-NITROPHENYL)-2-OXOETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "UGZGSZDZNBPSFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClN5O4S/c1-15-12-13-18(14-20(15)26)30(25(33)23-16(2)28-29-36-23)22(19-10-6-7-11-21(19)31(34)35)24(32)27-17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3ccccc3[N+](=O)[O-])C(=O)c4snnc4C"}, {"compound_id": 3238826, "pref_name": "(\u00b1)-1-BROMO-2-METHYLBUTANE", "inchikey": "XKVLZBNEPALHIO-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11Br/c1-3-5(2)4-6/h5H,3-4H2,1-2H3", "smiles": "CCC(C)CBr"}, {"compound_id": 3226797, "pref_name": "2-(((PROPYLAMINO)CARBONYL)OXY)ETHYL ACRYLATE", "inchikey": "ZBFDHSKICZVELA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO4/c1-3-5-10-9(12)14-7-6-13-8(11)4-2/h4H,2-3,5-7H2,1H3,(H,10,12)", "smiles": "CCCNC(=O)OCCOC(=O)C=C"}, {"compound_id": 3260038, "pref_name": "CIS-4-PHENYLTHIO-L-PROLIN", "inchikey": "PCIUUPKYZVILEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2S/c13-11(14)10-6-9(7-12-10)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)", "smiles": "OC(=O)C1CC(CN1)Sc1ccccc1"}, {"compound_id": 3249814, "pref_name": "1H-AZEPINE-1-CARBOXAMIDE, N,N',N''-[(2,4,6-TRIOXO-1,3,5-TRIAZINE-1,3,5(2H,4H,6H)-TRIYL)TRIS(METHYL-3,1-PHENYLENE)]TRIS[HEXAHYDRO-2-OXO-", "inchikey": "SQUJXPIMSYXOJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H51N9O9/c1-28-31(46-40(58)49-25-10-4-7-22-37(49)55)16-13-19-34(28)52-43(61)53(35-20-14-17-32(29(35)2)47-41(59)50-26-11-5-8-23-38(50)56)45(63)54(44(52)62)36-21-15-18-33(30(36)3)48-42(60)51-27-12-6-9-24-39(51)57/h13-21H,4-12,22-27H2,1-3H3,(H,46,58)(H,47,59)(H,48,60)", "smiles": "Cc1c(cccc1NC(=O)N1CCCCCC1=O)n1c(=O)n(c(=O)n(c1=O)c1c(C)c(NC(=O)N2CCCCCC2=O)ccc1)c1c(C)c(NC(=O)N2CCCCCC2=O)ccc1"}, {"compound_id": 3260071, "pref_name": "N-L-LEUCYL-L-LEUCINE", "inchikey": "LCPYQJIKPJDLLB-UWVGGRQHSA-N", "inchi": "InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10-/m1/s1", "smiles": "CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O"}, {"compound_id": 3247628, "pref_name": "SODIUM 2-(1-CARBOXYETHOXY)-1-METHYL-2-OXOETHYL HEXANOATE", "inchikey": "AMJZVHHOVFFTOM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O6.Na/c1-4-5-6-7-10(13)17-9(3)12(16)18-8(2)11(14)15;/h8-9H,4-7H2,1-3H3,(H,14,15);/q;+1", "smiles": "[Na+].O=C(OC(C(=O)OC(C(=O)O)C)C)CCCCC"}, {"compound_id": 3431752, "pref_name": "PELARGONIDIN", "inchikey": "XVFMGWDSJLBXDZ-UHFFFAOYSA-O", "inchi": "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1", "smiles": "Oc1ccc(cc1)c2[o+]c3cc(O)cc(O)c3cc2O"}, {"compound_id": 3440146, "pref_name": "3-(2-METHOXYBENZYL)-4-(2-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "XIAQZEKSPRCUOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3/c1-22-14-9-5-3-7-12(14)11-16-18-19-17(21)20(16)13-8-4-6-10-15(13)23-2/h3-10H,11H2,1-2H3,(H,19,21)", "smiles": "COc1ccccc1CC2=NNC(=O)N2c3ccccc3OC"}, {"compound_id": 3240168, "pref_name": "VANADIUM", "inchikey": "LEONUFNNVUYDNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/V", "smiles": "[V]"}, {"compound_id": 3205229, "pref_name": "P-CHLOROBENZYLIDENEMALONITRILE", "inchikey": "FQSXBLOWLYPURG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5ClN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-5H", "smiles": "ClC1=CC=C(C=C(C#N)C#N)C=C1"}, {"compound_id": 3244806, "pref_name": "AMINES, C18 SATURATED 19 EO", "inchikey": "UQCYLLGJEUZMOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H115NO19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-58-21-23-60-25-27-62-29-31-64-33-35-66-37-39-68-41-43-70-45-47-72-49-51-74-53-55-76-56-54-75-52-50-73-48-46-71-44-42-69-40-38-67-36-34-65-32-30-63-28-26-61-24-22-59-20-18-57/h2-57H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3237851, "pref_name": "1-CHLORO-2-(1-METHYLETHOXY)BENZENE", "inchikey": "JJOKVZBVPCSGJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClO/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7H,1-2H3", "smiles": "CC(C)Oc1ccccc1Cl"}, {"compound_id": 3215397, "pref_name": "CYCLOOCTEN-1-YL ACETATE", "inchikey": "GCKRQQJBNDAYRT-JXMROGBWSA-N", "inchi": "InChI=1/C10H16O2/c1-9(11)12-10-7-5-3-2-4-6-8-10/h7H,2-6,8H2,1H3", "smiles": "O=C(OC1=CCCCCCC1)C"}, {"compound_id": 3253733, "pref_name": "1,1,1-TRIMETHYL-N,N-BIS(TRIMETHYLSILYL)SILYLAMINE", "inchikey": "PEGHITPVRNZWSI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H27NSi3/c1-11(2,3)10(12(4,5)6)13(7,8)9/h1-9H3", "smiles": "N([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C"}, {"compound_id": 3239940, "pref_name": "AMMONIUM PERFLUORONONANOATE", "inchikey": "ORBBVPFDROYXQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9HF17O2.H3N/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26;/h(H,27,28);1H3", "smiles": "[NH4+].[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3197075, "pref_name": "2-HYDROXYTETRACOSYL 12-HYDROXYOCTADECANOATE", "inchikey": "AZHGNMQXHATDEK-UHFFFAOYSA-N", "inchi": "InChI=1/C42H84O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-33-37-41(44)39-46-42(45)38-34-30-27-24-23-25-28-32-36-40(43)35-31-8-6-4-2/h40-41,43-44H,3-39H2,1-2H3", "smiles": "O=C(OCC(O)CCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3457107, "pref_name": "5-(DIMETHYLAMINO)-2-PROPYL-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "OSMPLFNENCOKQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2S2/c1-4-5-10(8-11)13-6-9(7-14-10)12(2)3/h9H,4-7H2,1-3H3", "smiles": "CCCC1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3459837, "pref_name": "CIS-1-ISOPROPYL-4-(4-(METHYLSULFONYL)PHENYL)-3-PHENOXY-AZETIDIN-2-ONE", "inchikey": "QGBAWXKTUGBPFG-MSOLQXFVSA-N", "inchi": "InChI=1S/C19H21NO4S/c1-13(2)20-17(14-9-11-16(12-10-14)25(3,22)23)18(19(20)21)24-15-7-5-4-6-8-15/h4-13,17-18H,1-3H3/t17-,18+/m1/s1", "smiles": "CC(C)N1[C@@H]([C@H](Oc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3428045, "pref_name": "PYRIDIN-3-YLMETHYL 4-(2-AMINO-4-CHLOROPHENYLCARBAMOYL)BENZYLCARBAMATE ", "inchikey": "LSUMFFKZSHRRLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN4O3/c22-17-7-8-19(18(23)10-17)26-20(27)16-5-3-14(4-6-16)12-25-21(28)29-13-15-2-1-9-24-11-15/h1-11H,12-13,23H2,(H,25,28)(H,26,27)", "smiles": "Nc1cc(Cl)ccc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2"}, {"compound_id": 2322085, "pref_name": "IOFLUBENZAMIDE", "inchikey": "UPRRZQGAQRAODM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)", "smiles": "CCN(CC)CCNC(=O)c1cc(I)c(NC(=O)c2ccc(F)cc2)cc1OC"}, {"compound_id": 3244058, "pref_name": "CORYDALINE", "inchikey": "VRSRXLJTYQVOHC-YEJXKQKISA-N", "inchi": "InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1", "smiles": "COC1=C(OC)C=C2[C@H]3[C@@H](C)C4=C(CN3CCC2=C1)C(OC)=C(OC)C=C4"}, {"compound_id": 3448408, "pref_name": "(1S,3AS,4R,6AR)-4-(2,6-DIMETHOXYPHENOXY)-1-((2R,3R/2S,3S)-7-METHOXY-3-(METHOXYMETHYL)-2-METHYL-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "FFWVWYBZKASJPL-OHXUAORHSA-N", "inchi": "InChI=1S/C26H32O10/c1-14-22(12-28-2)35-20-9-15(19(31-5)10-21(20)34-14)23-16-11-32-25(26(16,27)13-33-23)36-24-17(29-3)7-6-8-18(24)30-4/h6-10,14,16,22-23,25,27H,11-13H2,1-5H3/t14-,16-,22-,23-,25-,26-/m1/s1", "smiles": "COC[C@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2O[C@@H]1C"}, {"compound_id": 3226383, "pref_name": "N-[4-[4-(TERT-BUTYL)PHENOXY]PHENYL]-1-HYDROXY-4-(PHENYLAZO)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "MEVAAZHTGVFWTB-UHFFFAOYSA-N", "inchi": "InChI=1/C33H29N3O3/c1-33(2,3)22-13-17-25(18-14-22)39-26-19-15-23(16-20-26)34-32(38)29-21-30(36-35-24-9-5-4-6-10-24)27-11-7-8-12-28(27)31(29)37/h4-21,37H,1-3H3,(H,34,38)", "smiles": "O=C(NC1=CC=C(OC2=CC=C(C=C2)C(C)(C)C)C=C1)C=3C=C(N=NC=4C=CC=CC4)C=5C=CC=CC5C3O"}, {"compound_id": 3195687, "pref_name": "DHABB", "inchikey": "ZVTVIPHSXNUZQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-2-8(11)5-7-3-4-9(12)10(13)6-7/h3-4,6,8,12-13H,2,5,11H2,1H3", "smiles": "CCC(Cc1ccc(c(c1)O)O)N"}, {"compound_id": 3203189, "pref_name": "N-NITROSO-N-METHYL-N-HYDROXYMETHYLAMINE", "inchikey": "CDKXZKUBCGJTDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2O2/c1-4(2-5)3-6/h5H,2H2,1H3", "smiles": "CN(CO)N=O"}, {"compound_id": 3445421, "pref_name": "17-OXIMINO-5-ANDROSTEN-3BETA-YL PHENOXYACETATE", "inchikey": "KMFOEDVIXQJKLD-IUPGVIDCSA-N", "inchi": "InChI=1S/C27H35NO4/c1-26-14-12-20(32-25(29)17-31-19-6-4-3-5-7-19)16-18(26)8-9-21-22-10-11-24(28-30)27(22,2)15-13-23(21)26/h3-8,20-23,30H,9-17H2,1-2H3/b28-24+/t20-,21-,22-,23-,26-,27-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC(=O)COc5ccccc5)[C@@H]1CC/C/2=N\\O"}, {"compound_id": 3455503, "pref_name": "4-BROMOPYRIDIN-3-YL(NAPHTHALEN-1-YL)METHYL N,N-DIMETHYLCARBAMATE", "inchikey": "XZLGPVAQAOUJKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17BrN2O2/c1-22(2)19(23)24-18(16-12-21-11-10-17(16)20)15-9-5-7-13-6-3-4-8-14(13)15/h3-12,18H,1-2H3", "smiles": "CN(C)C(=O)OC(c1cccc2ccccc12)c3cnccc3Br"}, {"compound_id": 3437440, "pref_name": "2-(4-METHOXYPHENYL)-4(5)-(3-CHLOROPHENYL)IMIDAZOLE", "inchikey": "WVGOLVNWIGKTDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O/c1-20-14-7-5-11(6-8-14)16-18-10-15(19-16)12-3-2-4-13(17)9-12/h2-10H,1H3,(H,18,19)", "smiles": "COc1ccc(cc1)c2nc(c[nH]2)c3cccc(Cl)c3"}, {"compound_id": 2127281, "pref_name": "MAGNESIUM PIDOLATE", "inchikey": "JQAACYUZYRBHGG-QHTZZOMLSA-L", "inchi": "InChI=1S/2C5H7NO3.Mg/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*3-;/m00./s1", "smiles": "O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]"}, {"compound_id": 3204760, "pref_name": "HYDRACARBAZINE [INN:DCF]", "inchikey": "WRYZEGZNBYOMLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N5O/c6-5(11)3-1-2-4(8-7)10-9-3/h1-2H,7H2,(H2,6,11)(H,8,10)", "smiles": "NNc1nnc(cc1)C(=O)N"}, {"compound_id": 3447162, "pref_name": "N-TERT-BUTYL-4-CHLORO-N-(4-CHLOROBENZYL)PENT-2-ENAMIDE ", "inchikey": "FCJZPUXPOXVIQZ-BJMVGYQFSA-N", "inchi": "InChI=1S/C16H21Cl2NO/c1-12(17)5-10-15(20)19(16(2,3)4)11-13-6-8-14(18)9-7-13/h5-10,12H,11H2,1-4H3/b10-5+", "smiles": "CC(Cl)\\C=C\\C(=O)N(Cc1ccc(Cl)cc1)C(C)(C)C"}, {"compound_id": 3444725, "pref_name": "N'-(1-(2-HYDROXYPHENYL)ETHYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "MAOCCGZSMYLPJX-MHWRWJLKSA-N", "inchi": "InChI=1S/C14H13N3O2/c1-10(12-4-2-3-5-13(12)18)16-17-14(19)11-6-8-15-9-7-11/h2-9,18H,1H3,(H,17,19)/b16-10+", "smiles": "C\\C(=N/NC(=O)c1ccncc1)\\c2ccccc2O"}, {"compound_id": 3430412, "pref_name": "2-(HEPTADECYL)FURAN", "inchikey": "ZDPKHSYNGVAHHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21/h17,19-20H,2-16,18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCc1occc1"}, {"compound_id": 2127063, "pref_name": "ISLATRAVIR", "inchikey": "IKKXOSBHLYMWAE-QRPMWFLTSA-N", "inchi": "InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1", "smiles": "C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O"}, {"compound_id": 3460467, "pref_name": "9-BENZYL-N-(1H-TETRAZOL-5-YL)-9H-PURIN-6-AMINE", "inchikey": "NMSQZWASOQWCJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N9/c1-2-4-9(5-3-1)6-22-8-16-10-11(14-7-15-12(10)22)17-13-18-20-21-19-13/h1-5,7-8H,6H2,(H2,14,15,17,18,19,20,21)", "smiles": "C(c1ccccc1)n2cnc3c(Nc4nnn[nH]4)ncnc23"}, {"compound_id": 3200262, "pref_name": "DECYL ISOTRIDECYL PHTHALATE", "inchikey": "BDXQRNJWNXJZFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H52O4/c1-4-5-6-7-8-12-15-20-25-34-30(32)28-23-18-19-24-29(28)31(33)35-26-21-16-13-10-9-11-14-17-22-27(2)3/h18-19,23-24,27H,4-17,20-22,25-26H2,1-3H3", "smiles": "CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3250269, "pref_name": "2,3-DIMETHYLVALERALDEHYDE", "inchikey": "BOHKXQAJUVXBDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O/c1-4-6(2)7(3)5-8/h5-7H,4H2,1-3H3", "smiles": "O=CC(C)C(C)CC"}, {"compound_id": 3247223, "pref_name": "4-METHYL-DL-TRYPTOPHAN", "inchikey": "FPJGLSZLQLNZIW-VIFPVBQESA-N", "inchi": "InChI=1/C12H14N2O2/c1-7-3-2-4-10-11(7)8(6-14-10)5-9(13)12(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)", "smiles": "OC(=O)[C@@H](N)Cc2cnc1cccc(C)c12"}, {"compound_id": 3226470, "pref_name": "2-CHLOROTHIAZOLE", "inchikey": "KLEYVGWAORGTIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H", "smiles": "Clc1nccs1"}, {"compound_id": 3194755, "pref_name": "4-(3-OXOBUTYL)PHENYL ISOVALERATE", "inchikey": "TXFRWSBGEBFNFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O3/c1-11(2)10-15(17)18-14-8-6-13(7-9-14)5-4-12(3)16/h6-9,11H,4-5,10H2,1-3H3", "smiles": "CC(C)CC(=O)Oc1ccc(CCC(=O)C)cc1"}, {"compound_id": 3215510, "pref_name": "7-HYDROXY-3,7-DIMETHYLOCTANENITRILE", "inchikey": "UQHYGZPJERPFLI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19NO/c1-9(6-8-11)5-4-7-10(2,3)12/h9,12H,4-7H2,1-3H3", "smiles": "N#CCC(C)CCCC(O)(C)C"}, {"compound_id": 3233661, "pref_name": "4-PIPERIDINECARBOXYLIC ACID, 2,2,6,6-TETRAMETHYL-", "inchikey": "QKXWNEXHGMFIGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO2/c1-9(2)5-7(8(12)13)6-10(3,4)11-9/h7,11H,5-6H2,1-4H3,(H,12,13)", "smiles": "CC1(C)CC(CC(C)(C)N1)C(=O)O"}, {"compound_id": 3211448, "pref_name": "MELENGESTROL", "inchikey": "OKHAOBQKCCIRLO-IBVJIVQJSA-N", "inchi": "InChI=1S/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3/t17-,18-,20+,21+,22-,23-/m0/s1", "smiles": "CC(=O)[C@@]1(O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C"}, {"compound_id": 3205237, "pref_name": "SULFURIC ACID, MONOPROPYL ESTER, SODIUM SALT", "inchikey": "CEHCOJSZSZWUIG-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H8O4S/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H,4,5,6)", "smiles": "[Na+].CCCOS(=O)(=O)[O-]"}, {"compound_id": 3231886, "pref_name": "1-OCTADECANAMINE", "inchikey": "REYJJPSVUYRZGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCN"}, {"compound_id": 3211168, "pref_name": "GLYCINE, N-METHYL-N-NITROSO-", "inchikey": "HJMPSKKJHVWPBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2O3/c1-5(4-8)2-3(6)7/h2H2,1H3,(H,6,7)", "smiles": "CN(CC(O)=O)N=O"}, {"compound_id": 3204468, "pref_name": "2,4,5-TRICHLOROPHENOXYACETIC ACID, 3-BUTOXYPROPYL ESTER", "inchikey": "ISEZZVFHNHWUQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19Cl3O4/c1-2-3-5-20-6-4-7-21-15(19)10-22-14-9-12(17)11(16)8-13(14)18/h8-9H,2-7,10H2,1H3", "smiles": "CCCCOCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3455917, "pref_name": "N-(1-(3,3,3-TRIFLUOROPROPYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "CIQRYHXNVWJWCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9F3N4O2/c7-6(8,9)1-3-12-4-2-10-5(12)11-13(14)15/h1-4H2,(H,10,11)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1CCC(F)(F)F"}, {"compound_id": 3261069, "pref_name": "2-OXAZOLIDINONE, 3-METHYL-", "inchikey": "VWIIJDNADIEEDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO2/c1-5-2-3-7-4(5)6/h2-3H2,1H3", "smiles": "CN1CCOC1=O"}, {"compound_id": 3258845, "pref_name": "4,4',5,5'-TETRAMETHOXY-2,2'-DIMETHYL-1,1'-BIPHENYL", "inchikey": "BYUPFZBHZMJFLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O4/c1-11-7-15(19-3)17(21-5)9-13(11)14-10-18(22-6)16(20-4)8-12(14)2/h7-10H,1-6H3", "smiles": "COc1cc(C)c(cc1OC)c1c(C)cc(OC)c(OC)c1"}, {"compound_id": 3226230, "pref_name": "APYRAMIDE", "inchikey": "KWUFTKVMXUYTBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23ClN2O5/c1-16-23(15-26(32)35-21-10-8-20(9-11-21)29-17(2)31)24-14-22(34-3)12-13-25(24)30(16)27(33)18-4-6-19(28)7-5-18/h4-14H,15H2,1-3H3,(H,29,31)", "smiles": "COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)Oc1ccc(NC(=O)C)cc1"}, {"compound_id": 3204600, "pref_name": "METAZACHLOR", "inchikey": "STEPQTYSZVCJPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3", "smiles": "N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O"}, {"compound_id": 3215396, "pref_name": "PIPERIDINE, 1-(2-PHENYLETHYL)-", "inchikey": "DBDVAKGHPZJLTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14/h1,3-4,7-8H,2,5-6,9-12H2", "smiles": "C(Cc1ccccc1)N1CCCCC1"}, {"compound_id": 3198306, "pref_name": "(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.04,13.08,13]HEXADECAN-10-OL", "inchikey": "BJDCWCLMFKKGEE-RZULFSQCSA-N", "inchi": "InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13-,14+,15-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O)O[C@H]3[C@]42[C@H]1CC[C@@](C)(O3)OO4"}, {"compound_id": 3443623, "pref_name": "4-(6-METHOXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,4,7,8-TETRAHYDROQUINAZOLINE-2,5(1H,6H)-DIONE", "inchikey": "NUDBOMVGQPLJJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O4/c1-25-10-5-6-12-9(7-10)8-11(17(23)19-12)16-15-13(20-18(24)21-16)3-2-4-14(15)22/h5-8,16H,2-4H2,1H3,(H,19,23)(H2,20,21,24)", "smiles": "COc1ccc2NC(=O)C(=Cc2c1)C3NC(=O)NC4=C3C(=O)CCC4"}, {"compound_id": 3207476, "pref_name": "ALPHA-BROMO-O-CHLOROTOLUENE", "inchikey": "PURSZYWBIQIANP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrCl/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2", "smiles": "Clc1c(CBr)cccc1"}, {"compound_id": 3232497, "pref_name": "3,5-DIBROMOTYROSINE", "inchikey": "COESHZUDRKCEPA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)", "smiles": "NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O"}, {"compound_id": 3225641, "pref_name": "SCHIZANDRIN", "inchikey": "YEFOAORQXAOVJQ-RZFZLAGVSA-N", "inchi": "InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1", "smiles": "C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC)OC)OC"}, {"compound_id": 3212835, "pref_name": "SULFPYROXYLINE", "inchikey": "FBFBRAFXKGRRHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O4S/c1-11(2)22-14-7-3-12(4-8-14)16(19)18-23(20,21)15-9-5-13(17)6-10-15/h3-11H,17H2,1-2H3,(H,18,19)", "smiles": "CC(C)Oc1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3225260, "pref_name": "4-(TRIMETHOXYSILYL)BUTYRONITRILE", "inchikey": "FPJPAIQDDFIEKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO3Si/c1-9-12(10-2,11-3)7-5-4-6-8/h4-5,7H2,1-3H3", "smiles": "N#CCCC[Si](OC)(OC)OC"}, {"compound_id": 3459956, "pref_name": "N-(4-(N-((3-(4-BROMOPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "KWOPHERBKPTJMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19BrN4O4S/c1-15(29)26-17-8-12-19(13-9-17)33(31,32)25-14-22-27-21-5-3-2-4-20(21)23(30)28(22)18-10-6-16(24)7-11-18/h2-13,25H,14H2,1H3,(H,26,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccc(Br)cc4"}, {"compound_id": 3244183, "pref_name": "N,N-DIISOPROPYLMETHANESULFONAMIDE", "inchikey": "PYLMQBNMCVJPNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO2S/c1-6(2)8(7(3)4)11(5,9)10/h6-7H,1-5H3", "smiles": "CC(N([S](C)(=O)=O)C(C)C)C"}, {"compound_id": 3203967, "pref_name": "4,5-DIHYDROXY-1,3-DIMETHYLIMIDAZOLIDIN-2-ONE", "inchikey": "LGJMYGMNWHYGCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O3/c1-6-3(8)4(9)7(2)5(6)10/h3-4,8-9H,1-2H3", "smiles": "CN1C(O)C(O)N(C)C1=O"}, {"compound_id": 2130887, "pref_name": "VESTIPITANT", "inchikey": "SBBYBXSFWOLDDG-JLTOFOAXSA-N", "inchi": "InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1", "smiles": "Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1"}, {"compound_id": 3261722, "pref_name": "N-FORMYL-L-VALINE", "inchikey": "QBYYLBWFBPAOKU-YFKPBYRVSA-N", "inchi": "InChI=1/C6H11NO3/c1-4(2)5(6(9)10)7-3-8/h3-5H,1-2H3,(H,7,8)(H,9,10)", "smiles": "O=CNC(C(=O)O)C(C)C"}, {"compound_id": 3246552, "pref_name": "4-METHYL-2-NITROANILINE", "inchikey": "DLURHXYXQYMPLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3", "smiles": "Cc1ccc(N)c(c1)[N+]([O-])=O"}, {"compound_id": 3449379, "pref_name": "3-FLUORO-2-HYDROXY-2-METHYLPROPANENITRILE", "inchikey": "USTQBHSSNOJGMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6FNO/c1-4(7,2-5)3-6/h7H,2H2,1H3", "smiles": "CC(O)(CF)C#N"}, {"compound_id": 3449986, "pref_name": "4-(4-BUTYLPHENOXY)-N-((4,5-DIMETHOXY-2-METHYL-3,6-DIOXOCYCLOHEXA-1,4-DIENYL)METHYL)-N-METHYLBENZAMIDE", "inchikey": "LCWHXSKIEDVNCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31NO6/c1-6-7-8-19-9-13-21(14-10-19)35-22-15-11-20(12-16-22)28(32)29(3)17-23-18(2)24(30)26(33-4)27(34-5)25(23)31/h9-16H,6-8,17H2,1-5H3", "smiles": "CCCCc1ccc(Oc2ccc(cc2)C(=O)N(C)CC3=C(C)C(=O)C(=C(OC)C3=O)OC)cc1"}, {"compound_id": 2128383, "pref_name": "TBA-354", "inchikey": "ZXSGSFMORAILEY-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1", "smiles": "O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2"}, {"compound_id": 3427630, "pref_name": "N-{4-[4-(3-BENZYL-3-METHYL-1-PROPYL-UREIDO)-PIPERIDIN-1-YL]-2-PHENYL-BUTYL}-N-METHYL-BENZENESULFONAMIDE ", "inchikey": "KAPOEWFIQGCQKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H46N4O3S/c1-4-23-38(34(39)35(2)27-29-14-8-5-9-15-29)32-21-25-37(26-22-32)24-20-31(30-16-10-6-11-17-30)28-36(3)42(40,41)33-18-12-7-13-19-33/h5-19,31-32H,4,20-28H2,1-3H3", "smiles": "CCCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)N(C)Cc4ccccc4"}, {"compound_id": 3458743, "pref_name": "5-(4-CHLOROPHENYL)-4-METHOXY-2-{[(5-METHOXY-1HBENZIMIDAZOL-2-YL)SULFINYL]METHYL}-THIENO[2,3-D]PYRIMIDINE", "inchikey": "ZDAFTEQVHAYMPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN4O3S2/c1-29-14-7-8-16-17(9-14)25-22(24-16)32(28)11-18-26-20(30-2)19-15(10-31-21(19)27-18)12-3-5-13(23)6-4-12/h3-10H,11H2,1-2H3,(H,24,25)", "smiles": "COc1ccc2[nH]c(nc2c1)[S+]([O-])Cc3nc(OC)c4c(csc4n3)c5ccc(Cl)cc5"}, {"compound_id": 3435709, "pref_name": "N-(4-BROMOPHENYL)-2-(1-(2,5-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)ALLYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "ZEICSUZXNXEOII-CGGXSEMNSA-N", "inchi": "InChI=1S/C22H18BrN3O4/c23-15-4-6-16(7-5-15)24-22(30)26-25-20(19-13-18(28)10-12-21(19)29)11-3-14-1-8-17(27)9-2-14/h1-13,27-29H,(H2,24,26,30)/b11-3+,25-20+", "smiles": "Oc1ccc(\\C=C\\C(=N/NC(=O)Nc2ccc(Br)cc2)\\c3cc(O)ccc3O)cc1"}, {"compound_id": 3454613, "pref_name": "5-(4-CHLOROPHENYLIMINO)-N,N-DIETHYL-2-METHYL-2,5-DIHYDRO-1,2,4-THIADIAZOL-3-AMINE", "inchikey": "FZGIMMPVXLSMMB-NTCAYCPXSA-N", "inchi": "InChI=1S/C13H17ClN4S/c1-4-18(5-2)13-16-12(19-17(13)3)15-11-8-6-10(14)7-9-11/h6-9H,4-5H2,1-3H3/b15-12+", "smiles": "CCN(CC)C1=N\\C(=N/c2ccc(Cl)cc2)\\SN1C"}, {"compound_id": 3445892, "pref_name": "4,4'-(1E,10E)-2,2'-(1-CHLOROACETYL-1H-PYRAZOLE-3,5-DIYL)-BIS-(ETHANE-2,1-DIYL)-BIS-(2-METHOXY-PHENOL)", "inchikey": "XTZQIRPPTLVRGD-FCXRPNKRSA-N", "inchi": "InChI=1S/C23H21ClN2O5/c1-30-21-11-15(5-9-19(21)27)3-7-17-13-18(26(25-17)23(29)14-24)8-4-16-6-10-20(28)22(12-16)31-2/h3-13,27-28H,14H2,1-2H3/b7-3+,8-4+", "smiles": "COc1cc(\\C=C\\c2cc(\\C=C\\c3ccc(O)c(OC)c3)n(n2)C(=O)CCl)ccc1O"}, {"compound_id": 3246946, "pref_name": "DESNITRO-IMIDACLOPRID", "inchikey": "UEQZFAGVRGWPDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12)", "smiles": "Clc1ncc(cc1)CN2C(=N/CC2)N"}, {"compound_id": 2324290, "pref_name": "INFIGRATINIB PHOSPHATE", "inchikey": "GUQNHCGYHLSITB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31Cl2N7O3.H3O4P/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28;1-5(2,3)4/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31);(H3,1,2,3,4)", "smiles": "CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.O=P(O)(O)O"}, {"compound_id": 3256777, "pref_name": "NICKEL, BIS[2,3-BIS(HYDROXYIMINO-.KAPPA.N)-N-PHENYLBUTANAMIDATO]-", "inchikey": "OLXUNAUDZFVIET-UHFFFAOYSA-L", "inchi": "InChI=1S/C10H11N3O3/c1-7(12-15)9(13-16)10(14)11-8-5-3-2-4-6-8/h2-6,12,15H,1H3,(H,11,14)/b9-7-", "smiles": "[Ni++].C/C(=C(/N=O)C(=O)Nc1ccccc1)/N[O-].C/C(=C(/N=O)C(=O)Nc1ccccc1)/N[O-]"}, {"compound_id": 3254310, "pref_name": "N-[(O-NITROPHENYL)THIO]-L-SERINE", "inchikey": "RMZDLHKFENWOGO-LURJTMIESA-N", "inchi": "InChI=1/C9H10N2O5S/c12-5-6(9(13)14)10-17-8-4-2-1-3-7(8)11(15)16/h1-4,6,10,12H,5H2,(H,13,14)", "smiles": "O=C(O)C(NSC=1C=CC=CC1[N+](=O)[O-])CO"}, {"compound_id": 2133403, "pref_name": "Z160", "inchikey": "VCPMZDWBEWTGNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2", "smiles": "O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1"}, {"compound_id": 3252613, "pref_name": "N-GLYCYL-DL-SERINE", "inchikey": "BCCRXDTUTZHDEU-VKHMYHEASA-N", "inchi": "InChI=1/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)", "smiles": "O=C(O)C(NC(=O)CN)CO"}, {"compound_id": 3214666, "pref_name": "BENZENESULFONIC ACID, 2-AMINO-5-CHLORO-4-ETHYL-", "inchikey": "DJOIZOKQHNHZPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClNO3S/c1-2-5-3-7(10)8(4-6(5)9)14(11,12)13/h3-4H,2,10H2,1H3,(H,11,12,13)", "smiles": "CCc1c(Cl)cc(c(N)c1)S(=O)(=O)O"}, {"compound_id": 3226816, "pref_name": "NEODECANOIC ACID, COBALT SALT", "inchi": "InChI=1/2C10H20O2.Co/c2*1-5-10(4,9(11)12)7-6-8(2)3;/h2*8H,5-7H2,1-4H3,(H,11,12);/q;;+2/p-2", "smiles": "[Co+2].CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-]"}, {"compound_id": 3435877, "pref_name": "6-BROMO-3-(4-(3-CHLORO-2-(2-HYDROXYPHENYL)-4-OXOAZETIDIN-1-YL)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "BVGVNHKJQROPOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H24BrCl3N4O3/c37-21-12-17-29-25(19-21)35(46)43(31(41-29)18-20-6-1-3-10-28(20)42-33-26(38)8-5-9-27(33)39)22-13-15-23(16-14-22)44-34(32(40)36(44)47)24-7-2-4-11-30(24)45/h1-17,19,32,34,42,45H,18H2", "smiles": "Oc1ccccc1C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl"}, {"compound_id": 3446683, "pref_name": "7-(4-CHLOROBENZOYLOXY)COUMARIN", "inchikey": "VRYOATOHSLRGGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClO4/c17-12-5-1-11(2-6-12)16(19)20-13-7-3-10-4-8-15(18)21-14(10)9-13/h1-9H", "smiles": "Clc1ccc(cc1)C(=O)Oc2ccc3C=CC(=O)Oc3c2"}, {"compound_id": 3245498, "pref_name": "3-PYRIDAZINAMINE, 6-CHLORO-", "inchikey": "DTXVKPOKPFWSFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)", "smiles": "Nc1ccc(Cl)nn1"}, {"compound_id": 3244486, "pref_name": "[D-LEU1,D-ASP3]MC-LR", "inchikey": "AVSMHCMQBTVLHC-IBQQIYNOSA-N", "inchi": "InChI=1S/C51H78N10O12/c1-28(2)23-38-47(67)59-39(24-29(3)4)48(68)60-40(50(71)72)27-42(62)55-36(17-14-22-54-51(52)53)46(66)56-35(19-18-30(5)25-31(6)41(73-10)26-34-15-12-11-13-16-34)32(7)44(64)57-37(49(69)70)20-21-43(63)61(9)33(8)45(65)58-38/h11-13,15-16,18-19,25,28-29,31-32,35-41H,8,14,17,20-24,26-27H2,1-7,9-10H3,(H,55,62)(H,56,66)(H,57,64)(H,58,65)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,30-25+/t31-,32-,35-,36-,37+,38+,39-,40+,41-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3198192, "pref_name": "(S)-1,2-O-(2,2,2-TRICHLOROETHYLIDENE)-A-D-GLUCOFURANOSE", "inchikey": "OJYGBLRPYBAHRT-GVUNPQSCSA-N", "inchi": "InChI=1/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2", "smiles": "ClC(Cl)(Cl)[C@H]1O[C@@H]2[C@@H](O)[C@H](O[C@@H]2O1)[C@H](O)CO"}, {"compound_id": 3210043, "pref_name": "4-CHLOROBENZENEMETHANOL", "inchikey": "PTHGDVCPCZKZKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2", "smiles": "OCc1ccc(Cl)cc1"}, {"compound_id": 3452404, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-9A,11A-DIMETHYL-7-OXO-N',N'-DIPHENYL-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOHYDRAZIDE", "inchikey": "MQOUPVQZLSJCNN-PMWCCKDCSA-N", "inchi": "InChI=1S/C31H37N3O2/c1-30-18-16-26-24(20-32-28-19-23(35)15-17-31(26,28)2)25(30)13-14-27(30)29(36)33-34(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,19,24-27,32H,13-18,20H2,1-2H3,(H,33,36)/t24-,25-,26-,27+,30-,31+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)NN(c5ccccc5)c6ccccc6"}, {"compound_id": 3212502, "pref_name": "4-METHOXYCHALCONE", "inchikey": "XUFXKBJMCRJATM-FMIVXFBMSA-N", "inchi": "InChI=1S/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-9+", "smiles": "COC1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2"}, {"compound_id": 3237475, "pref_name": "COPPER(2+), BIS(1,2-ETHANEDIAMINE-?N1,?N2)-, (SP-4-1)-", "inchikey": "DWNDOWPLWVPZOT-UHFFFAOYSA-N", "inchi": "InChI=1S/2C2H7N2.Cu/c2*3-1-2-4;/h2*3H,1-2,4H2;/q2*-1;+2", "smiles": "NCCN[Cu]NCCN"}, {"compound_id": 3202337, "pref_name": "(4-NITROPHENYL)METHYL [5R-[5A,6A(R*)]]-6-(1-HYDROXYETHYL)-3-[[2-[[[(4-NITROPHENYL)METHOXY]CARBONYL]AMINO]ETHYL]THIO]-7-OXO-1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CARBOXYLATE", "inchikey": "GOIVJQWRIDIJOW-LDHILPOSSA-N", "inchi": "InChI=1S/C26H26N4O10S/c1-15(31)22-20-12-21(41-11-10-27-26(34)40-14-17-4-8-19(9-5-17)30(37)38)23(28(20)24(22)32)25(33)39-13-16-2-6-18(7-3-16)29(35)36/h2-9,15,20,22,31H,10-14H2,1H3,(H,27,34)/t15-,20-,22?/m1/s1", "smiles": "C[C@@H](O)C1[C@H]2CC(=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+]([O-])=O)SCCNC(=O)OCc4ccc(cc4)[N+]([O-])=O"}, {"compound_id": 3233466, "pref_name": "HEPTADECAN-4-ONE", "inchikey": "UIDOOQRSFZDBLK-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34O/c1-3-5-6-7-8-9-10-11-12-13-14-16-17(18)15-4-2/h3-16H2,1-2H3", "smiles": "O=C(CCC)CCCCCCCCCCCCC"}, {"compound_id": 3205474, "pref_name": "1-BROMO-2,4-DIMETHOXYBENZENE", "inchikey": "NIUZVSQOXJIHBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3", "smiles": "COc1ccc(Br)c(OC)c1"}, {"compound_id": 3194975, "pref_name": "1-PROPANESULFONIC ACID, 3-MERCAPTO-, MONOSODIUM SALT", "inchikey": "FRTIVUOKBXDGPD-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H8O3S2.Na/c4-8(5,6)3-1-2-7;/h7H,1-3H2,(H,4,5,6);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)CCCS"}, {"compound_id": 3211482, "pref_name": "1,3-DIBROMOBUTANE", "inchikey": "XZNGUVQDFJHPLU-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Br2/c1-4(6)2-3-5/h4H,2-3H2,1H3", "smiles": "BrCCC(Br)C"}, {"compound_id": 3442334, "pref_name": "TRIBUTYL(4-ETHYLBENZYL)PHOSPHONIUM CHLORIDE", "inchikey": "AXPHNTJWWMSXIT-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H38P.ClH/c1-5-9-16-22(17-10-6-2,18-11-7-3)19-21-14-12-20(8-4)13-15-21;/h12-15H,5-11,16-19H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCC[P+](CCCC)(CCCC)Cc1ccc(CC)cc1"}, {"compound_id": 3208802, "pref_name": "2,5-BIS(3-FLUOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "ROYCICSWSRZMRS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H8F2N2O/c15-11-5-1-3-9(7-11)13-17-18-14(19-13)10-4-2-6-12(16)8-10/h1-8H", "smiles": "FC1=CC=CC(=C1)C2=NN=C(O2)C=3C=CC=C(F)C3"}, {"compound_id": 3210585, "pref_name": "N-(3-CHLOROPROPYL)PIPERIDINE HYDROCHLORIDE", "inchikey": "OBOBUDMMFXRNDO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16ClN.ClH/c9-5-4-8-10-6-2-1-3-7-10;/h1-8H2;1H", "smiles": "Cl.ClCCCN1CCCCC1"}, {"compound_id": 3236156, "pref_name": "IRON TRIS(DIMETHYLARSINATE)", "inchikey": "LZHICUSBBXKVSP-UHFFFAOYSA-K", "inchi": "InChI=1/3C2H7AsO2.Fe/c3*1-3(2,4)5;/h3*1-2H3,(H,4,5);/q;;;+3/p-3", "smiles": "[Fe+3].C[As](C)([O-])=O.C[As](C)([O-])=O.C[As](C)([O-])=O"}, {"compound_id": 3444936, "pref_name": "4-(2-AMINO-3-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-4-(4-FLUOROPHENYL)-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDROQUINOLIN-1(4H)-YL)BENZENESULFONAMIDE", "inchikey": "HAEIIAKEJBRORS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28FN5O3S/c1-26(2)13-19-22(20(33)14-26)21(15-3-5-16(27)6-4-15)23(25-30-11-12-31-25)24(28)32(19)17-7-9-18(10-8-17)36(29,34)35/h3-10,21H,11-14,28H2,1-2H3,(H,30,31)(H2,29,34,35)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C(=C(C2c3ccc(F)cc3)C4=NCCN4)N)c5ccc(cc5)S(=O)(=O)N"}, {"compound_id": 3252577, "pref_name": "BEFLUBUTAMID", "inchikey": "FFQPZWRNXKPNPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24)", "smiles": "CCC(Oc1ccc(F)c(c1)C(F)(F)F)C(=O)NCc1ccccc1"}, {"compound_id": 2126537, "pref_name": "EDETATE DISODIUM", "inchikey": "OVBJJZOQPCKUOR-UHFFFAOYSA-L", "inchi": "InChI=1S/C10H16N2O8.2Na.2H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;2*1H2/q;2*+1;;/p-2", "smiles": "O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+]"}, {"compound_id": 3437172, "pref_name": "(2R,3R,4S,5R)-2-(6-((5-HYDROXY-6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-5-YL)METHYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "OWHFOAHUKOQIKB-HMEVAIEQSA-N", "inchi": "InChI=1S/C22H27N5O5/c28-9-15-17(29)18(30)21(32-15)27-12-26-16-19(24-11-25-20(16)27)23-10-22(31)8-4-3-6-13-5-1-2-7-14(13)22/h1-2,5,7,11-12,15,17-18,21,28-31H,3-4,6,8-10H2,(H,23,24,25)/t15-,17-,18-,21-,22?/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC4(O)CCCCc5ccccc45)ncnc23"}, {"compound_id": 3195650, "pref_name": "ETHYL 3-AMINO-4,4,4-TRIFLUOROCROTONATE", "inchikey": "IYGIDMFLAFAPGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h10H,2-3H2,1H3", "smiles": "CCOC(=O)C=C(/N)C(F)(F)F"}, {"compound_id": 3437320, "pref_name": "2-((3-HYDROXYPHENYLIMINO)METHYL)-6-METHOXY-4-((4-METHOXYPHENYL)DIAZENYL)PHENOL", "inchikey": "VSESGZQJTQMNPQ-QTANEOQUSA-N", "inchi": "InChI=1S/C21H19N3O4/c1-27-19-8-6-15(7-9-19)23-24-17-10-14(21(26)20(12-17)28-2)13-22-16-4-3-5-18(25)11-16/h3-13,25-26H,1-2H3/b22-13+,24-23+", "smiles": "COc1ccc(cc1)N=Nc2cc(OC)c(O)c(\\C=N\\c3cccc(O)c3)c2"}, {"compound_id": 3203803, "pref_name": "BARBITURIC ACID, 1,3-DIMETHYL-5-ETHYL-", "inchikey": "QBCQXNDNMOHQIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O3/c1-4-5-6(11)9(2)8(13)10(3)7(5)12/h5H,4H2,1-3H3", "smiles": "CCC1C(=O)N(C)C(=O)N(C)C1=O"}, {"compound_id": 3457913, "pref_name": "4-{[3-(1-BENZOFURAN-2-YL)-3-OXO-1-PHENYLPROPYL]AMINO}BENZOIC ACID", "inchikey": "CKDUCHZSZWZSJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19NO4/c26-21(23-14-18-8-4-5-9-22(18)29-23)15-20(16-6-2-1-3-7-16)25-19-12-10-17(11-13-19)24(27)28/h1-14,20,25H,15H2,(H,27,28)", "smiles": "OC(=O)c1ccc(NC(CC(=O)c2oc3ccccc3c2)c4ccccc4)cc1"}, {"compound_id": 3242085, "pref_name": "2-PROPOXYETHYL METHACRYLATE", "inchikey": "NSIWGZFZGMIPEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-4-5-11-6-7-12-9(10)8(2)3/h2,4-7H2,1,3H3", "smiles": "CCCOCCOC(=O)C(=C)C"}, {"compound_id": 3216944, "pref_name": "GAMMA-CYCLODEXTRIN", "inchikey": "GDSRMADSINPKSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2", "smiles": "OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O"}, {"compound_id": 3243580, "pref_name": "9,10-ANTHRACENEDIONE, 4,8-DIAMINO-2-[4-(2-ETHOXYETHOXY)PHENYL]-1,5-DIHYDROXY-", "inchikey": "VNWSDQPCIMGECC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N2O6/c1-2-31-9-10-32-13-5-3-12(4-6-13)14-11-16(26)19-21(22(14)28)24(30)18-15(25)7-8-17(27)20(18)23(19)29/h3-8,11,27-28H,2,9-10,25-26H2,1H3", "smiles": "CCOCCOc1ccc(cc1)c1c(O)c2c(c(N)c1)C(=O)c1c(O)ccc(N)c1C2=O"}, {"compound_id": 3442638, "pref_name": "6-(2-CHLOROACETAMIDO)-7-CYANO-N-P-TOLYL-2,3-DIHYDRO-1H-PYRROLIZINE-5-CARBOXAMIDE", "inchikey": "KMBKXQYMLUOSOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClN4O2/c1-11-4-6-12(7-5-11)21-18(25)17-16(22-15(24)9-19)13(10-20)14-3-2-8-23(14)17/h4-7H,2-3,8-9H2,1H3,(H,21,25)(H,22,24)", "smiles": "Cc1ccc(NC(=O)c2c(NC(=O)CCl)c(C#N)c3CCCn23)cc1"}, {"compound_id": 3427988, "pref_name": "SANGIVAMYCIN", "inchikey": "OBZJZDHRXBKKTJ-JTFADIMSSA-N", "inchi": "InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1", "smiles": "NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3ncnc(N)c13"}, {"compound_id": 3199959, "pref_name": "1-METHYLHISTIDINE", "inchikey": "BRMWTNUJHUMWMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)", "smiles": "Cn1cnc(CC(N)C(O)=O)c1"}, {"compound_id": 3455791, "pref_name": "2-(3,5-DIMETHYL-1H-1,2,4-TRIAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "PZUGBATUMIWNTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N5/c1-6-5-7(2)12-10(11-6)15-9(4)13-8(3)14-15/h5H,1-4H3", "smiles": "Cc1cc(C)nc(n1)n2nc(C)nc2C"}, {"compound_id": 3227450, "pref_name": "S,S'-DIMETHYL DITHIOCARBONATE", "inchikey": "IUXMJLLWUTWQFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6OS2/c1-5-3(4)6-2/h1-2H3", "smiles": "CSC(=O)SC"}, {"compound_id": 3234492, "pref_name": "2E,4E-HEXADIENOIC ACID", "inchikey": "WSWCOQWTEOXDQX-MQQKCMAXSA-N", "inchi": "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+", "smiles": "CC=CC=CC(O)=O"}, {"compound_id": 3448454, "pref_name": "ISOPROPYL ETHYL(METHYL(4-NITROPHENOXY)PHOSPHOROTHIOYL)CARBAMATE", "inchikey": "WJFAGUPITOAFCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N2O5PS/c1-5-14(13(16)19-10(2)3)21(4,22)20-12-8-6-11(7-9-12)15(17)18/h6-10H,5H2,1-4H3", "smiles": "CCN(C(=O)OC(C)C)P(=S)(C)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3253274, "pref_name": "TRISODIUM 6-[(7-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-3-[[4-[[4-AMINO-6(OR 7)-SULPHONATONAPHTHYL]AZO]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "ZHFRUBUQJRJWPO-UHFFFAOYSA-K", "inchi": "InChI=1/C36H26N8O11S3.3Na/c37-20-3-1-18-13-31(57(50,51)52)33(35(45)26(18)15-20)44-41-23-4-2-19-14-32(58(53,54)55)34(36(46)27(19)16-23)43-40-22-7-5-21(6-8-22)39-42-30-12-11-29(38)25-10-9-24(17-28(25)30)56(47,48)49;;;/h1-17,45-46H,37-38H2,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N)=CC=C(N=NC3=CC=C(N=NC=4C(O)=C5C=C(N=NC=6C(O)=C7C=C(N)C=CC7=CC6S(=O)(=O)[O-])C=CC5=CC4S(=O)(=O)[O-])C=C3)C2C1"}, {"compound_id": 3444371, "pref_name": "N-[3-CHLORO-2-(4-CHLOROPHENYL)-4-OXOAZETIDIN-1-YL]ISONICOTINAMIDE", "inchikey": "GLUMHYBIXUSZOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2N3O2/c16-11-3-1-9(2-4-11)13-12(17)15(22)20(13)19-14(21)10-5-7-18-8-6-10/h1-8,12-13H,(H,19,21)", "smiles": "ClC1C(N(NC(=O)c2ccncc2)C1=O)c3ccc(Cl)cc3"}, {"compound_id": 3217027, "pref_name": "L-THREO-3-PHENYLSERINE", "inchikey": "VHVGNTVUSQUXPS-JGVFFNPUSA-N", "inchi": "InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m0/s1", "smiles": "O=C(O)C(N)C(O)c1ccccc1"}, {"compound_id": 3431283, "pref_name": "2-(4-HYDROXYBENZYLIDENE)-N-P-TOLYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "ZFTGSQDGEHIOBY-MHWRWJLKSA-N", "inchi": "InChI=1S/C15H15N3OS/c1-11-2-6-13(7-3-11)17-15(20)18-16-10-12-4-8-14(19)9-5-12/h2-10,19H,1H3,(H2,17,18,20)/b16-10+", "smiles": "Cc1ccc(NC(=S)N\\N=C\\c2ccc(O)cc2)cc1"}, {"compound_id": 3249771, "pref_name": "PENTANOIC ACID, PHENYLMETHYL ESTER", "inchikey": "YZJCDVRXBOPXSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3", "smiles": "CCCCC(=O)OCc1ccccc1"}, {"compound_id": 3430305, "pref_name": "BENZYL-[6-TERT-BUTYL-2-(4-METHANESULFONYLPHENYL)-PYRIMIDIN-4-YL]AMINE ", "inchikey": "PSUBOTDNVFZXTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O2S/c1-22(2,3)19-14-20(23-15-16-8-6-5-7-9-16)25-21(24-19)17-10-12-18(13-11-17)28(4,26)27/h5-14H,15H2,1-4H3,(H,23,24,25)", "smiles": "CC(C)(C)c1cc(NCc2ccccc2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3431282, "pref_name": "2-(4-HYDROXYBENZYLIDENE)-N-M-TOLYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "BOZBVLIPFSLIEU-MHWRWJLKSA-N", "inchi": "InChI=1S/C15H15N3OS/c1-11-3-2-4-13(9-11)17-15(20)18-16-10-12-5-7-14(19)8-6-12/h2-10,19H,1H3,(H2,17,18,20)/b16-10+", "smiles": "Cc1cccc(NC(=S)N\\N=C\\c2ccc(O)cc2)c1"}, {"compound_id": 3257910, "pref_name": "2,2',3,5,5'-PENTACHLOROBIPHENYL", "inchikey": "CRCBRZBVCDKPGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-6-1-2-10(15)8(3-6)9-4-7(14)5-11(16)12(9)17/h1-5H", "smiles": "ClC1=CC=C(Cl)C(=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1"}, {"compound_id": 3214295, "pref_name": "DELTAMETHRIN", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "inchi": "InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1"}, {"compound_id": 3201126, "pref_name": "SODIUM 4-[(1,5-DIHYDROXY-2-NAPHTHYL)AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "CIZAKYJKLFQMBS-UHFFFAOYSA-M", "inchi": "InChI=1/C20H14N2O5S.Na/c23-18-7-3-6-15-13(18)8-9-17(20(15)24)22-21-16-10-11-19(28(25,26)27)14-5-2-1-4-12(14)16;/h1-11,23-24H,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=CC=3C(O)=CC=CC3C2O)C=4C=CC=CC41"}, {"compound_id": 3238255, "pref_name": "SINEMET", "inchikey": "TZFNLOMSOLWIDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)", "smiles": "CC(Cc1ccc(O)c(O)c1)(NN)C(O)=O.N[C@@H](Cc2ccc(O)c(O)c2)C(O)=O"}, {"compound_id": 3214132, "pref_name": "TRISODIUM 4,5-DIHYDRO-4-[[4-(6-METHYL-7-SULPHONATOBENZOTHIAZOL-2-YL)PHENYL]AZO]-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "NYNDYBLXCWXHKE-UHFFFAOYSA-K", "inchi": "InChI=1/C24H17N5O9S3.3Na/c1-12-2-11-17-20(21(12)41(36,37)38)39-22(25-17)13-3-5-14(6-4-13)26-27-18-19(24(31)32)28-29(23(18)30)15-7-9-16(10-8-15)40(33,34)35;;;/h2-11,18H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC=C(C=C2)C3=NC=4C=CC(=C(C4S3)S(=O)(=O)[O-])C)C5=CC=C(C=C5)S(=O)(=O)[O-]"}, {"compound_id": 3122883, "pref_name": "PHENYRAMIDOL", "inchikey": "ZEAJXCPGHPJVNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13/h1-9,12,16H,10H2,(H,14,15)", "smiles": "OC(CNc1ccccn1)c1ccccc1"}, {"compound_id": 3251783, "pref_name": "ETHYL 2-[[[2,4(OR3,5)-DIMETHYL-3-CYCLOHEXEN-1-YL]METHYL]AMINO]BENZOATE", "inchikey": "LMNKTHVCBXOUSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO2/c1-4-21-18(20)16-7-5-6-8-17(16)19-12-15-10-9-13(2)11-14(15)3/h5-8,11,14-15,19H,4,9-10,12H2,1-3H3", "smiles": "CCOC(=O)c1ccccc1NCC2CCC(=CC2C)C"}, {"compound_id": 3450774, "pref_name": "4,5,6-TRIMETHOXY-2-ISOPROPENYL-2,3-DIHYDROBENZOFURAN", "inchikey": "KIFAJBAWLLNUFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O4/c1-8(2)10-6-9-11(18-10)7-12(15-3)14(17-5)13(9)16-4/h7,10H,1,6H2,2-5H3", "smiles": "COc1cc2OC(Cc2c(OC)c1OC)C(=C)C"}, {"compound_id": 3445445, "pref_name": "4-(1-BENZYL-1H-INDOL-2-YL)-2-HYDROXY-4-OXOBUT-2-ENOIC ACID", "inchikey": "LAVDAHBRWQWCEE-WQRHYEAKSA-N", "inchi": "InChI=1S/C19H15NO4/c21-17(11-18(22)19(23)24)16-10-14-8-4-5-9-15(14)20(16)12-13-6-2-1-3-7-13/h1-11,22H,12H2,(H,23,24)/b18-11-", "smiles": "OC(=O)\\C(=C\\C(=O)c1cc2ccccc2n1Cc3ccccc3)\\O"}, {"compound_id": 3220298, "pref_name": "PHENYLTHIOTRIMETHYLSILANE", "inchikey": "VJMQFIRIMMSSRW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14SSi/c1-11(2,3)10-9-7-5-4-6-8-9/h4-8H,1-3H3", "smiles": "S(C=1C=CC=CC1)[Si](C)(C)C"}, {"compound_id": 3427516, "pref_name": "2,5-DI(AZIRIDIN-1-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "RCWJMKCTHJPXJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2", "smiles": "O=C1C=C(N2CC2)C(=O)C=C1N3CC3"}, {"compound_id": 3231038, "pref_name": "[2-[ETHYL[4-[(3-PHENYL-1,2,4-THIADIAZOL-5-YL)AZO]PHENYL]AMINO]ETHYL]TRIMETHYLAMMONIUM HYDROGEN SULPHATE", "inchikey": "ZVVIGMZJYMRCAI-UHFFFAOYSA-M", "inchi": "InChI=1/C21H27N6S.H2O4S.H2/c1-5-26(15-16-27(2,3)4)19-13-11-18(12-14-19)23-24-21-22-20(25-28-21)17-9-7-6-8-10-17;1-5(2,3)4;/h6-14H,5,15-16H2,1-4H3;(H2,1,2,3,4);1H/q+1;;+1/p-2", "smiles": "[H+].[O-]S([O-])(=O)=O.C[N+](C)(C)CCN(CC)c1ccc(cc1)N=Nc2nc(ns2)c3ccccc3"}, {"compound_id": 3198856, "pref_name": "2-[CHLORO(4-FLUOROPHENYL)METHYLENE]VALERALDEHYDE", "inchikey": "YTOXIGMVFIBCBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12ClFO/c1-2-3-10(8-15)12(13)9-4-6-11(14)7-5-9/h4-8H,2-3H2,1H3", "smiles": "O=CC(=C(Cl)C1=CC=C(F)C=C1)CCC"}, {"compound_id": 3259120, "pref_name": "2-HEPTANONE, 6-METHYL-", "inchikey": "DPLGXGDPPMLJHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3", "smiles": "CC(C)CCCC(=O)C"}, {"compound_id": 3432311, "pref_name": "2-(2,4-DIOXO-5-(4-PHENOXYBENZYLIDENE)THIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "DXXUCYIEDLGBND-GDNBJRDFSA-N", "inchi": "InChI=1S/C18H13NO5S/c20-16(21)11-19-17(22)15(25-18(19)23)10-12-6-8-14(9-7-12)24-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10-", "smiles": "OC(=O)CN1C(=O)S\\C(=C/c2ccc(Oc3ccccc3)cc2)\\C1=O"}, {"compound_id": 3230587, "pref_name": "N-[2-[[(1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-7H-PURIN-7-YL)ACETYL]THIO]-1-OXOPROPYL]GLYCINE", "inchikey": "ALIAQOABEFSRDU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17N5O6S/c1-7(12(23)15-4-8(20)21)26-9(22)5-19-6-16-11-10(19)13(24)18(3)14(25)17(11)2/h6-7H,4-5H2,1-3H3,(H,15,23)(H,20,21)", "smiles": "O=C(O)CNC(=O)C(SC(=O)CN1C=NC2=C1C(=O)N(C(=O)N2C)C)C"}, {"compound_id": 3200592, "pref_name": "5-PHENYL-2,3,7-TRIS(PHENYLAMINO)PHENAZINIUM CHLORIDE", "inchikey": "QEUAIXPHEOFATM-UHFFFAOYSA-N", "inchi": "InChI=1/C36H27N5.ClH/c1-5-13-26(14-6-1)37-29-21-22-31-35(23-29)41(30-19-11-4-12-20-30)36-25-33(39-28-17-9-3-10-18-28)32(24-34(36)40-31)38-27-15-7-2-8-16-27;/h1-25H,(H2,37,38,39,40);1H", "smiles": "[Cl-].N=1C=2C=CC(=CC2[N+](C=3C=CC=CC3)=C4C=C(NC=5C=CC=CC5)C(=CC14)NC=6C=CC=CC6)NC=7C=CC=CC7"}, {"compound_id": 3123072, "pref_name": "MITIPERSTAT", "inchikey": "BHKKSKOHRFHHIN-MRVPVSSYSA-N", "inchi": "InChI=1S/C15H15ClN4OS/c1-8(17)11-6-10(16)3-2-9(11)7-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,8,18H,7,17H2,1H3,(H,19,21,22)/t8-/m1/s1", "smiles": "C[C@@H](N)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21"}, {"compound_id": 3219794, "pref_name": "4-TERT-BUTYL-3-HYDROXY-2,6-XYLYLACETONITRILE", "inchikey": "OUKJZHRCKQJXSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO/c1-9-8-12(14(3,4)5)13(16)10(2)11(9)6-7-15/h8,16H,6H2,1-5H3", "smiles": "Cc1cc(c(O)c(C)c1CC#N)C(C)(C)C"}, {"compound_id": 3452779, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(4-METHOXYBENZAMIDO)PROPANETHIOATE", "inchikey": "ZJOZIEKBMMZHIJ-RBUKOAKNSA-N", "inchi": "InChI=1S/C26H27NO3S/c1-18(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)31-26(29)19(2)27-25(28)23-13-15-24(30-3)16-14-23/h4-16,18-19H,17H2,1-3H3,(H,27,28)/t18-,19+/m0/s1", "smiles": "COc1ccc(cc1)C(=O)N[C@H](C)C(=O)S[C@@H](C)Cc2ccc(cc2)c3ccccc3"}, {"compound_id": 3197735, "pref_name": "SELENIUM", "inchikey": "BUGBHKTXTAQXES-UHFFFAOYSA-N", "inchi": "InChI=1S/Se", "smiles": "[Se]"}, {"compound_id": 3436174, "pref_name": "7-METHYL-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "PPEMVWGYDQPRLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11NO4/c1-10-2-7-13-14(18)9-15(21-16(13)8-10)11-3-5-12(6-4-11)17(19)20/h2-9H,1H3", "smiles": "Cc1ccc2C(=O)C=C(Oc2c1)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3245856, "pref_name": "QUINOLINE-8-SULPHONYL CHLORIDE", "inchikey": "JUYUYCIJACTHMK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6ClNO2S/c10-14(12,13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H", "smiles": "O=S(=O)(Cl)C1=CC=CC2=CC=CN=C21"}, {"compound_id": 3195648, "pref_name": "1,1,1,2,2,4,4,5,5,5-DECAFLUORO-3-PENTANONE", "inchikey": "ALVFUQVKODCQQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F10O/c6-2(7,4(10,11)12)1(16)3(8,9)5(13,14)15", "smiles": "FC(F)(F)C(F)(F)C(=O)C(F)(F)C(F)(F)F"}, {"compound_id": 3201345, "pref_name": "1-METHYL-1-(4-METHYL-3-CYCLOHEXEN-1-YL)ETHYL PHENYLACETATE", "inchikey": "DIRWDZLUWISLGU-UHFFFAOYSA-N", "inchi": "InChI=1/C18H24O2/c1-14-9-11-16(12-10-14)18(2,3)20-17(19)13-15-7-5-4-6-8-15/h4-9,16H,10-13H2,1-3H3", "smiles": "O=C(OC(C)(C)C1CC=C(C)CC1)CC=2C=CC=CC2"}, {"compound_id": 3459865, "pref_name": "5-(4-CHLOROPHENYL)-N-(4-FLUOROPHENYL)-7-METHYL-2-(2-NITROBENZYLIDENE)-3-OXO-3,5-DIHYDRO-2H-THIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "BWHJXBLEFZDFMP-HYARGMPZSA-N", "inchi": "InChI=1S/C27H18ClFN4O4S/c1-15-23(25(34)31-20-12-10-19(29)11-13-20)24(16-6-8-18(28)9-7-16)32-26(35)22(38-27(32)30-15)14-17-4-2-3-5-21(17)33(36)37/h2-14,24H,1H3,(H,31,34)/b22-14+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccccc3[N+](=O)[O-])\\C2=O)c4ccc(Cl)cc4)C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3237281, "pref_name": "DIETHYL [(5-CHLORO-4-METHYL-2-SULPHOPHENYL)AZO]MALONATE", "inchikey": "JUIHWJWUBFEXDS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17ClN2O7S/c1-4-23-13(18)12(14(19)24-5-2)17-16-10-7-9(15)8(3)6-11(10)25(20,21)22/h6-7,12H,4-5H2,1-3H3,(H,20,21,22)", "smiles": "O=C(OCC)C(N=NC1=CC(Cl)=C(C=C1S(=O)(=O)O)C)C(=O)OCC"}, {"compound_id": 3253273, "pref_name": "2-(TRIFLUOROMETHYL)PHENYLHYDRAZINE", "inchikey": "LJORWWOXCXNLOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7F3N2/c8-7(9,10)12-11-6-4-2-1-3-5-6/h1-5,11-12H", "smiles": "FC(F)(F)NNc1ccccc1"}, {"compound_id": 3194431, "pref_name": "TRIS[[1,1'-BIPHENYL]-2-OXY]PHOSPHINE", "inchikey": "DAZUWKNHFLGZSN-UHFFFAOYSA-N", "inchi": "InChI=1/C36H27O3P/c1-4-16-28(17-5-1)31-22-10-13-25-34(31)37-40(38-35-26-14-11-23-32(35)29-18-6-2-7-19-29)39-36-27-15-12-24-33(36)30-20-8-3-9-21-30/h1-27H", "smiles": "O(C=1C=CC=CC1C=2C=CC=CC2)P(OC=3C=CC=CC3C=4C=CC=CC4)OC=5C=CC=CC5C=6C=CC=CC6"}, {"compound_id": 3200119, "pref_name": "ALPHA-PEROXYACHIFOLID", "inchikey": "UMHHYRUGXILZJB-MVKXAPRWSA-N", "smiles": "C/C=C(C)/C(=O)O[C@@]1([C@@H](C[C@@H]2[C@@H](C3C14C=C[C@@]3(OO4)C)OC(=O)C2=C)O)C"}, {"compound_id": 3261674, "pref_name": "1-NAPHTHALENESULFONIC ACID, 6-DIAZO-5,6-DIHYDRO-5-OXO-, PHENYL ESTER", "inchikey": "JNHDJPUXRUTTMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N2O4S/c17-18-14-10-9-12-13(16(14)19)7-4-8-15(12)23(20,21)22-11-5-2-1-3-6-11/h1-10H", "smiles": "[N-]=[N+]=C1C=Cc2c(cccc2C1=O)S(=O)(=O)Oc1ccccc1"}, {"compound_id": 3239976, "pref_name": "P-NITROPHENYL 2-ACETAMIDO-2-DEOXY-A-D-GALACTOPYRANOSIDE", "inchikey": "OMRLTNCLYHKQCK-RGDJUOJXSA-N", "inchi": "InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)", "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3213309, "pref_name": "3,8,13,18-TETRAMETHYL-21H,23H-PORPHINE-2,7,12,17-TETRAPROPIONIC ACID", "inchikey": "NQBIKNWQKZFJFX-UHFFFAOYSA-N", "inchi": "InChI=1/C36H36N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)", "smiles": "O=C(O)CCC=1C=2N=C(C=C3N=C(C=C4N=C(C=C5N=C(C2)C(=C5CCC(=O)O)C)C(=C4CCC(=O)O)C)C(=C3CCC(=O)O)C)C1C"}, {"compound_id": 3212738, "pref_name": "SENECIPHYLLINE", "inchikey": "FCEVNJIUIMLVML-QPSVUOIXSA-N", "inchi": "InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1", "smiles": "CC=C1CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23"}, {"compound_id": 3198876, "pref_name": "1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)PENT-1-EN-3-ONE", "inchikey": "LMWNGLDCJDIIBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3", "smiles": "CCC(=O)C=CC1=C(C)CCCC1(C)C"}, {"compound_id": 3242906, "pref_name": "CICHORIIN", "inchikey": "WNBCMONIPIJTSB-TVKJYDDYSA-N", "inchi": "InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1", "smiles": "OC[C@H]1O[C@@H](OC2=C(O)C=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3257161, "pref_name": "P-(TRIFLUOROMETHOXY)BENZENESULPHONYL CHLORIDE", "inchikey": "UHCDBMIOLNKDHG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4ClF3O3S/c8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h1-4H", "smiles": "O=S(=O)(Cl)C1=CC=C(OC(F)(F)F)C=C1"}, {"compound_id": 3224548, "pref_name": "N,N'-DIETHYL-N''-ISOPROPYL-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "ANCXQLFAWHZRLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N6/c1-5-11-8-14-9(12-6-2)16-10(15-8)13-7(3)4/h7H,5-6H2,1-4H3,(H3,11,12,13,14,15,16)", "smiles": "CCNc1nc(NC(C)C)nc(NCC)n1"}, {"compound_id": 3450484, "pref_name": "2,8-DIETHOXY-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "PNPFDNWXTXUVJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O2/c1-3-22-16-5-7-18-14(9-16)11-20-13-21(18)12-15-10-17(23-4-2)6-8-19(15)20/h5-10H,3-4,11-13H2,1-2H3", "smiles": "CCOc1ccc2N3CN(Cc2c1)c4ccc(OCC)cc4C3"}, {"compound_id": 3207878, "pref_name": "N-(3-(DIMETHYLAMINO)PROPYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "DFTPLSXMJPFUMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O2/c1-18(2)9-5-8-17-16(20)14-10-12-6-3-4-7-13(12)11-15(14)19/h3-4,6-7,10-11,19H,5,8-9H2,1-2H3,(H,17,20)", "smiles": "CN(C)CCCNC(=O)c1cc2c(cccc2)cc1O"}, {"compound_id": 3215022, "pref_name": "4,4,5,5,6,6,7,7,7-NONAFLUOROHEPTYL IODIDE", "inchikey": "BPQUIZZKLVTZOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F9I/c8-4(9,2-1-3-17)5(10,11)6(12,13)7(14,15)16/h1-3H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCI"}, {"compound_id": 3208673, "pref_name": "4-NITRO-N-[3-(TRIETHOXYSILYL)PROPYL]BENZAMIDE", "inchikey": "NMWDYCNYWCIATE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26N2O6Si/c1-4-22-25(23-5-2,24-6-3)13-7-12-17-16(19)14-8-10-15(11-9-14)18(20)21/h8-11H,4-7,12-13H2,1-3H3,(H,17,19)", "smiles": "O=C(NCCC[Si](OCC)(OCC)OCC)C1=CC=C(C=C1)[N+](=O)[O-]"}, {"compound_id": 3259430, "pref_name": "BIS(PENTAFLUOROPHENYL) PHENYL PHOSPHITE", "inchikey": "NIXDKPKOZYHAIG-UHFFFAOYSA-N", "inchi": "InChI=1/C18H5F10O3P/c19-7-9(21)13(25)17(14(26)10(7)22)30-32(29-6-4-2-1-3-5-6)31-18-15(27)11(23)8(20)12(24)16(18)28/h1-5H", "smiles": "FC=1C(F)=C(F)C(OP(OC=2C=CC=CC2)OC=3C(F)=C(F)C(F)=C(F)C3F)=C(F)C1F"}, {"compound_id": 3232857, "pref_name": "ETHYL BUTYLDITHIOCARBAMATE", "inchikey": "WGMRJSBTYSJRKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NS2/c1-3-5-6-8-7(9)10-4-2/h3-6H2,1-2H3,(H,8,9)", "smiles": "CCCCNC(=S)SCC"}, {"compound_id": 3437609, "pref_name": "2-(1,3-DIOXO-1H-BENZO[DE]ISOQUINOLIN-2(3H)-YL)-N-ETHYLPROPANAMIDE", "inchikey": "HSVMUIJQBWWQTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O3/c1-3-18-15(20)10(2)19-16(21)12-8-4-6-11-7-5-9-13(14(11)12)17(19)22/h4-10H,3H2,1-2H3,(H,18,20)", "smiles": "CCNC(=O)C(C)N1C(=O)c2cccc3cccc(C1=O)c23"}, {"compound_id": 3427606, "pref_name": "1,1'-(3,3'-(ACRIDINEIUM-3,6-DIYLBIS(AZANEDIYL))BIS(3-OXOPROPANE-3,1-DIYL))DIPYRROLIDINIUM ", "inchikey": "WQSTTZVZUNIDBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H33N5O2/c33-26(9-15-31-11-1-2-12-31)28-22-7-5-20-17-21-6-8-23(19-25(21)30-24(20)18-22)29-27(34)10-16-32-13-3-4-14-32/h5-8,17-19H,1-4,9-16H2,(H,28,33)(H,29,34)", "smiles": "O=C(CCN1CCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC5)cc4nc3c2"}, {"compound_id": 3218719, "pref_name": "2-ETHYLHEXYL 10-ETHYL-4-[[2-[(2-ETHYLHEXYL)OXY]-2-OXOETHYL]THIO]-4-OCTYL-7-OXO-8-OXA-3,5-DITHIA-4-STANNATETRADECANOATE", "inchikey": "VHKGIWUCVBAITR-UHFFFAOYSA-K", "inchi": "InChI=1/3C10H20O2S.C8H17.Sn/c3*1-3-5-6-9(4-2)7-12-10(11)8-13;1-3-5-7-8-6-4-2;/h3*9,13H,3-8H2,1-2H3;1,3-8H2,2H3;/q;;;;+3/p-3/rC38H74O6S3Sn/c1-8-15-19-20-21-22-26-48(45-30-36(39)42-27-33(12-5)23-16-9-2,46-31-37(40)43-28-34(13-6)24-17-10-3)47-32-38(41)44-29-35(14-7)25-18-11-4/h33-35H,8-32H2,1-7H3", "smiles": "O=C(OCC(CC)CCCC)CS[Sn](SCC(=O)OCC(CC)CCCC)(SCC(=O)OCC(CC)CCCC)CCCCCCCC"}, {"compound_id": 3434252, "pref_name": "N-(1-(4-(TERT-BUTYL)PHENYL)-2-CHLOROETHYL)-4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "YCNOZPZQQRSFRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25Cl2N3O/c1-6-14-16(21)17(24(5)23-14)18(25)22-15(11-20)12-7-9-13(10-8-12)19(2,3)4/h7-10,15H,6,11H2,1-5H3,(H,22,25)", "smiles": "CCc1nn(C)c(C(=O)NC(CCl)c2ccc(cc2)C(C)(C)C)c1Cl"}, {"compound_id": 3234899, "pref_name": "1-(1-METHYLPYRROLIDIN-2-YL)PROPAN-2-OL (HYGROLINE)", "inchikey": "CWMYODFAUAJKIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3", "smiles": "C[C@H](C[C@H]1CCCN1C)O"}, {"compound_id": 3211523, "pref_name": "N(4)-ADENOSYL-N(4)-METHYL-2,4-DIAMINOBUTANOIC ACID", "inchikey": "JISVTSUBJCPLSV-TWBCTODHSA-N", "inchi": "InChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1", "smiles": "CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"}, {"compound_id": 3436444, "pref_name": "RIPOSTATIN", "inchikey": "FZTZYQPMLRRZMO-NRTLNBBSSA-N", "inchi": "InChI=1S/C30H38O6/c1-22(13-15-24-10-6-4-7-11-24)14-16-26(31)20-28-21-27(32)17-23(2)9-5-3-8-12-25(18-29(33)34)19-30(35)36-28/h3-4,6-11,13,19,27-28,32H,5,12,14-18,20-21H2,1-2H3,(H,33,34)/b8-3+,22-13+,23-9+,25-19+/t27-,28+/m1/s1", "smiles": "C\\C(=C/Cc1ccccc1)\\CCC(=O)C[C@H]2C[C@H](O)C\\C(=C\\C\\C=C\\C\\C(=C/C(=O)O2)\\CC(=O)O)\\C"}, {"compound_id": 3199766, "pref_name": "PHENOL, 4-(OCTYLOXY)-", "inchikey": "HFRUPPHPJRZOCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11,15H,2-7,12H2,1H3", "smiles": "CCCCCCCCOc1ccc(O)cc1"}, {"compound_id": 2127404, "pref_name": "MK-3577", "inchikey": "FYRJJCYFYLLOSC-LXFBAYGMSA-N", "inchi": "InChI=1S/C30H30ClFN2O3/c1-3-4-23(19-5-7-21(8-6-19)30(37)33-14-13-27(35)36)28(20-9-11-22(31)12-10-20)25-17-34-29-24(25)15-18(2)16-26(29)32/h5-12,15-17,23,28,34H,3-4,13-14H2,1-2H3,(H,33,37)(H,35,36)/t23-,28+/m1/s1", "smiles": "CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12"}, {"compound_id": 3211459, "pref_name": "FLUORENE-4-CARBOXYLIC ACID", "inchikey": "WJNBLUOXTBTGMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2/c15-14(16)12-7-3-5-10-8-9-4-1-2-6-11(9)13(10)12/h1-7H,8H2,(H,15,16)", "smiles": "OC(=O)c1c2c(Cc3c2cccc3)ccc1"}, {"compound_id": 3198532, "pref_name": "HEXANOIC ACID, 6-[[(4-METHYLPHENYL)SULFONYL]AMINO]-", "inchikey": "GLKZGJGPYOFPKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO4S/c1-11-6-8-12(9-7-11)19(17,18)14-10-4-2-3-5-13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)", "smiles": "Cc1ccc(cc1)S(=O)(=O)NCCCCCC(O)=O"}, {"compound_id": 3443305, "pref_name": "2-[N-(6-NITROBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "MFJKDOSOUFTRPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N6O4S/c26-11-10-23-6-8-24(9-7-23)18(27)14-2-1-5-20-17(14)22-19-21-15-4-3-13(25(28)29)12-16(15)30-19/h1-5,12,26H,6-11H2,(H,20,21,22)", "smiles": "OCCN1CCN(CC1)C(=O)c2cccnc2Nc3nc4ccc(cc4s3)[N+](=O)[O-]"}, {"compound_id": 3436980, "pref_name": "ENTADAMIDE", "inchikey": "NBRCIHAGNJRRRI-GORDUTHDSA-N", "inchi": "InChI=1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+", "smiles": "CS\\C=C\\C(=O)NCCO"}, {"compound_id": 3192850, "pref_name": "METHANETHIOL", "inchikey": "LSDPWZHWYPCBBB-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4S/c1-2/h2H,1H3", "smiles": "CS"}, {"compound_id": 3198978, "pref_name": "ETHYL DIMETHYLHEXANOATE", "inchikey": "LFKWULYOKKJLPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-5-7-8-10(3,4)9(11)12-6-2/h5-8H2,1-4H3", "smiles": "CCCCC(C)(C)C(=O)OCC"}, {"compound_id": 3222186, "pref_name": "DIISOBUTYLTIN OXIDE", "inchikey": "OLDLSRQAQAFQSU-UHFFFAOYSA-N", "inchi": "InChI=1S/2C4H9.O.Sn/c2*1-4(2)3;;/h2*4H,1H2,2-3H3;;", "smiles": "CC(C)C[Sn](=O)CC(C)C"}, {"compound_id": 3237246, "pref_name": "CADMIUM IODIDE", "inchikey": "OKIIEJOIXGHUKX-UHFFFAOYSA-L", "inchi": "InChI=1/Cd.2HI/h;2*1H/q+2;;/p-2", "smiles": "[Cd+2].[I-].[I-]"}, {"compound_id": 3236819, "pref_name": "C15 ALKYL AMIDOPROPYL AMINE OXIDE", "inchikey": "DBVXIEKWLPPCAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)20-17-15-18-21-23/h2-18,21H2,1H3,(H,20,22)", "smiles": "[O-][N+]([H])([H])CCCNC(CCCCCCCCCCCCCCC)=O"}, {"compound_id": 3442769, "pref_name": "2-(4-CHLOROSTYRYL)-3-(5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "ICLJOYYZZLKGSR-OVCLIPMQSA-N", "inchi": "InChI=1S/C25H17ClN4O3/c1-32-19-13-9-17(10-14-19)23-28-29-25(33-23)30-22(15-8-16-6-11-18(26)12-7-16)27-21-5-3-2-4-20(21)24(30)31/h2-15H,1H3/b15-8+", "smiles": "COc1ccc(cc1)c2oc(nn2)N3C(=Nc4ccccc4C3=O)\\C=C\\c5ccc(Cl)cc5"}, {"compound_id": 3250068, "pref_name": "ERGOSTA-5,7,22-TRIEN-3-\u00df-YL ACETATE", "inchikey": "NGEVNHYPVVOXPB-RZZBNZQCSA-N", "inchi": "InChI=1/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19-21,24,26-28H,12-18H2,1-7H3", "smiles": "O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1)C"}, {"compound_id": 3212587, "pref_name": "2-PROPENOIC ACID, 2-[[[[[1,3,3-TRIMETHYL-5-[[[2-[(1-OXO-2-PROPENYL)OXY]ETHOXY]CARBONYL]AMINO]CYCLOHEXYL]METHYL]AMINO]CARBONYL]OXY]ETHYL ESTER", "inchikey": "IMSBADSIQBESPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34N2O8/c1-6-17(25)29-8-10-31-19(27)23-15-22(5)13-16(12-21(3,4)14-22)24-20(28)32-11-9-30-18(26)7-2/h6-7,16H,1-2,8-15H2,3-5H3,(H,23,27)(H,24,28)", "smiles": "CC1(C)CC(CC(C)(CNC(=O)OCCOC(=O)C=C)C1)NC(=O)OCCOC(=O)C=C"}, {"compound_id": 3249323, "pref_name": "(Z)-2-(HEX-3-ENYLOXY)-3-METHYLCYCLOPENT-2-EN-1-ONE", "inchikey": "KJWUAEBWOUQMNW-PLNGDYQASA-N", "inchi": "InChI=1/C12H18O2/c1-3-4-5-6-9-14-12-10(2)7-8-11(12)13/h4-5H,3,6-9H2,1-2H3", "smiles": "O=C1C(OCCC=CCC)=C(C)CC1"}, {"compound_id": 3231749, "pref_name": "2-AMINO-5-CHLORO-A-METHYLBENZHYDRYL ALCOHOL", "inchikey": "SIGGISMALGOPAO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14ClNO/c1-14(17,10-5-3-2-4-6-10)12-9-11(15)7-8-13(12)16/h2-9,17H,16H2,1H3", "smiles": "ClC1=CC=C(N)C(=C1)C(O)(C=2C=CC=CC2)C"}, {"compound_id": 3245302, "pref_name": "BUTANOIC ACID, 3-OXO-, (1R,2S,5R)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL ESTER", "inchikey": "QSVQIPXQOCAWHP-UHTWSYAYSA-N", "inchi": "InChI=1S/C14H24O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-10,12-13H,5-8H2,1-4H3/t10-,12+,13-/m0/s1", "smiles": "CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CC(C)=O"}, {"compound_id": 2127117, "pref_name": "LACTITOL", "inchikey": "VQHSOMBJVWLPSR-JVCRWLNRSA-N", "inchi": "InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1", "smiles": "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO"}, {"compound_id": 3429741, "pref_name": "AGLAFOLIN", "inchikey": "VFTGDXPPYSWBSO-GWNOIRNCSA-N", "inchi": "InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1", "smiles": "COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@]2([C@@H]1c4ccccc4)c5ccc(OC)cc5"}, {"compound_id": 3427864, "pref_name": "5-(2-CHLORO-4-FLUORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-7-(1-METHYL-PIPERIDIN-4-YL)-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "LILWDAALVDRYDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23Cl3FN3O/c1-32-9-7-15(8-10-32)16-11-19(18-6-5-17(30)13-23(18)29)20-14-31-26(34)33(24(20)12-16)25-21(27)3-2-4-22(25)28/h2-6,11-13,15H,7-10,14H2,1H3,(H,31,34)", "smiles": "CN1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl"}, {"compound_id": 3435873, "pref_name": "6-BROMO-3-(4-(3-CHLORO-2-(4-(DIETHYLAMINO)-2-HYDROXYPHENYL)-4-OXOAZETIDIN-1-YL)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "FUMKSAWDQMOONL-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H33BrCl3N5O3/c1-3-47(4-2)27-17-18-28(34(50)22-27)38-36(44)40(52)49(38)26-15-13-25(14-16-26)48-35(45-33-19-12-24(41)21-29(33)39(48)51)20-23-8-5-6-11-32(23)46-37-30(42)9-7-10-31(37)43/h5-19,21-22,36,38,46,50H,3-4,20H2,1-2H3", "smiles": "CCN(CC)c1ccc(C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl)c(O)c1"}, {"compound_id": 3200806, "pref_name": "5-CHLORO-2-METHYL-1-PHENYL-1H-BENZIMIDAZOLE", "inchikey": "BDYHHBOQBZEHLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2/c1-10-16-13-9-11(15)7-8-14(13)17(10)12-5-3-2-4-6-12/h2-9H,1H3", "smiles": "Cc1nc2cc(Cl)ccc2n1c1ccccc1"}, {"compound_id": 3260613, "pref_name": "2-METHOXY-4-(5,5,6-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)PHENOL", "inchikey": "NUEKYQUPPRJHFP-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24O2/c1-10-13-8-12(17(10,2)3)9-14(13)11-5-6-15(18)16(7-11)19-4/h5-7,10,12-14,18H,8-9H2,1-4H3", "smiles": "OC1=CC=C(C=C1OC)C2CC3CC2C(C)C3(C)C"}, {"compound_id": 3196095, "pref_name": "PRALMORELIN", "inchikey": "VJBAWMTTYDQWBO-MQENXCALSA-N", "inchi": "InChI=1S/C45H55N9O6/c1-27(47)40(55)54-43(58)37(18-10-11-21-46)51-44(59)38(24-29-12-4-3-5-13-29)53-45(60)39(25-33-26-49-36-17-9-8-16-34(33)36)52-41(56)28(2)50-42(57)35(48)23-30-19-20-31-14-6-7-15-32(31)22-30/h3-9,12-17,19-20,22,26-28,35,37-39,49H,10-11,18,21,23-25,46-48H2,1-2H3,(H,50,57)(H,51,59)(H,52,56)(H,53,60)(H,54,55,58)/t27-,28+,35-,37+,38-,39+/m1/s1", "smiles": "C[C@@H](N)C(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](N)Cc4ccc5ccccc5c4"}, {"compound_id": 3459213, "pref_name": "ETHYL 3,5-DIAMINO-1-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)-1H-PYRROLE-2-CARBOXYLATE", "inchikey": "DAUOJPSLHOGEEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N5O3/c1-3-24-16(23)14-11(17)8-13(18)21(14)20-9(2)19-12-7-5-4-6-10(12)15(20)22/h4-8H,3,17-18H2,1-2H3", "smiles": "CCOC(=O)c1c(N)cc(N)n1N2C(=Nc3ccccc3C2=O)C"}, {"compound_id": 3455798, "pref_name": "1-(1-(4,6-DIMETHYLPYRIMIDIN-2-YL)-3,5-DIMETHYL-1H-PYRAZOL-4-YL)ETHANONE", "inchikey": "QSDIMYAFOOLAKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O/c1-7-6-8(2)15-13(14-7)17-10(4)12(11(5)18)9(3)16-17/h6H,1-5H3", "smiles": "CC(=O)c1c(C)nn(c1C)c2nc(C)cc(C)n2"}, {"compound_id": 3198683, "pref_name": "DIETHYL (1-METHYLBUTYL)VINYLMALONATE", "inchikey": "QEWHCHQTQURLGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O4/c1-6-10-11(5)14(7-2,12(15)17-8-3)13(16)18-9-4/h7,11H,2,6,8-10H2,1,3-5H3", "smiles": "O=C(OCC)C(C=C)(C(=O)OCC)C(C)CCC"}, {"compound_id": 3452589, "pref_name": "7-(1-ALLYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-9,10,11-TRIHYDROBENZOPYRANO[3,2-C]CHROMENE-6,8(7H)-DIONE", "inchikey": "SYXLBTQONZMLAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21NO5/c1-2-14-29-19-10-5-3-8-16(19)15-18(27(29)31)23-24-20(30)11-7-13-22(24)33-26-17-9-4-6-12-21(17)34-28(32)25(23)26/h2-6,8-10,12,15,23H,1,7,11,13-14H2", "smiles": "C=CCN1C(=O)C(=Cc2ccccc12)C3C4=C(CCCC4=O)OC5=C3C(=O)Oc6ccccc56"}, {"compound_id": 3192819, "pref_name": "AMMONIUM ACRYLATE", "inchikey": "WPKYZIPODULRBM-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4O2.H3N/c1-2-3(4)5;/h2H,1H2,(H,4,5);1H3", "smiles": "[NH4+].[O-]C(=O)C=C"}, {"compound_id": 3253180, "pref_name": "N,2,2-TRIETHYLBUTYRAMIDE", "inchikey": "KNBPKAJPYBLHSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO/c1-5-10(6-2,7-3)9(12)11-8-4/h5-8H2,1-4H3,(H,11,12)", "smiles": "CCNC(=O)C(CC)(CC)CC"}, {"compound_id": 3236966, "pref_name": "DICHLORO(METHYL)(VINYL)SILANE", "inchikey": "YLJJAVFOBDSYAN-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6Cl2Si/c1-3-6(2,4)5/h3H,1H2,2H3", "smiles": "Cl[Si](Cl)(C=C)C"}, {"compound_id": 3252023, "pref_name": "DIMETHYL 4-OXOPIPERIDINE-1,3-DICARBOXYLATE", "inchikey": "GBZKFFZVVUNDFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO5/c1-14-8(12)6-5-10(9(13)15-2)4-3-7(6)11/h6H,3-5H2,1-2H3", "smiles": "COC(=O)C1CN(CCC1=O)C(=O)OC"}, {"compound_id": 3193453, "pref_name": "2-HYDROXYSEBACIC ACID", "inchikey": "LPIOYESQKJFWPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O5/c11-8(10(14)15)6-4-2-1-3-5-7-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)", "smiles": "OC(CCCCCCCC(O)=O)C(O)=O"}, {"compound_id": 3251917, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 26 EO", "inchikey": "YXSKVEAKHLWCHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C66H132O28/c1-3-4-5-6-7-8-9-10-11-12-14-69-16-18-71-20-22-73-24-26-75-28-30-77-32-34-79-36-38-81-40-42-83-44-46-85-48-50-87-52-54-89-56-58-91-60-62-93-64-65-94-63-61-92-59-57-90-55-53-88-51-49-86-47-45-84-43-41-82-39-37-80-35-33-78-31-29-76-27-25-74-23-21-72-19-17-70-15-13-66(67)68-2/h3-65H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3226395, "pref_name": "2-HYDROXYPROPYL BROMOACETATE", "inchikey": "YLKMTQHJTPXQOL-UHFFFAOYNA-N", "inchi": "InChI=1S/C5H9BrO3/c1-4(7)3-9-5(8)2-6/h4,7H,2-3H2,1H3/t4-/m1/s1", "smiles": "CC(O)COC(=O)CBr"}, {"compound_id": 3234206, "pref_name": "BUTYL 2-HYDROXY-2-METHYLBUTYRATE", "inchikey": "KQNGQDFVTYRMDN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O3/c1-4-6-7-12-8(10)9(3,11)5-2/h11H,4-7H2,1-3H3", "smiles": "O=C(OCCCC)C(O)(C)CC"}, {"compound_id": 3436787, "pref_name": "1-(7-(4-FLUOROBENZYLIDENE)-3-(4-FLUOROPHENYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOL-2-YL)ETHANONE", "inchikey": "YTFUSKKFMOVPSQ-GHRIWEEISA-N", "inchi": "InChI=1S/C22H20F2N2O/c1-14(27)26-22(16-7-11-19(24)12-8-16)20-4-2-3-17(21(20)25-26)13-15-5-9-18(23)10-6-15/h5-13,20,22H,2-4H2,1H3/b17-13+", "smiles": "CC(=O)N1N=C2C(CCC/C/2=C\\c3ccc(F)cc3)C1c4ccc(F)cc4"}, {"compound_id": 3449950, "pref_name": "ETHYL 4-((3-METHOXY-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)METHOXY)BENZOATE", "inchikey": "FPHXMCGBAKZXFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24O4/c1-3-24-21(22)15-8-10-19(11-9-15)25-14-18-12-16-6-4-5-7-17(16)13-20(18)23-2/h8-13H,3-7,14H2,1-2H3", "smiles": "CCOC(=O)c1ccc(OCc2cc3CCCCc3cc2OC)cc1"}, {"compound_id": 3239229, "pref_name": "4-HYDROXYBENZOPHENONE", "inchikey": "NPFYZDNDJHZQKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H", "smiles": "Oc1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3254123, "pref_name": "2,2'-[[4-[(2,4-DINITROPHENYL)AZO]-3-METHYLPHENYL]IMINO]BISETHANOL", "inchikey": "DYGLYJSNAZJJCB-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19N5O6/c1-12-10-13(20(6-8-23)7-9-24)2-4-15(12)18-19-16-5-3-14(21(25)26)11-17(16)22(27)28/h2-5,10-11,23-24H,6-9H2,1H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2C)N(CCO)CCO)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3441315, "pref_name": "N-(4-ACETYLPHENYLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "ZCTNSLDAEKJYMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N2O5S/c1-16(24)17-12-14-18(15-13-17)22-21(26)23-29(27,28)20-11-9-7-5-3-2-4-6-8-10-19(20)25/h12-15,20H,2-11H2,1H3,(H2,22,23,26)", "smiles": "CC(=O)c1ccc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)cc1"}, {"compound_id": 3257007, "pref_name": "BENZENE, 1-ISOCYANATO-3-METHOXY-", "inchikey": "NPOVTGVGOBJZPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3", "smiles": "COc1cccc(c1)N=C=O"}, {"compound_id": 3213013, "pref_name": "2-AMINO-1-DODECYL-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE", "inchikey": "KVCDEHQTTHXOFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H29N3O/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14(19)17-15(18)16/h2-13H2,1H3,(H2,16,17,19)", "smiles": "CCCCCCCCCCCCN1CC(=O)N=C1N"}, {"compound_id": 3460213, "pref_name": "1-CYCLOPROPYL-7-(4-DIMETHYLAMINOMETHYL-[1,2,3]TRIAZOL-1-YL)-6-FLUORO-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLICACID", "inchikey": "YQLQRXFWJSIIMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18FN5O3/c1-22(2)7-10-8-24(21-20-10)16-6-15-12(5-14(16)19)17(25)13(18(26)27)9-23(15)11-3-4-11/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,26,27)", "smiles": "CN(C)Cc1cn(nn1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4"}, {"compound_id": 3208372, "pref_name": "SINTROPIUM", "inchikey": "NCCCVLZKNQKUCJ-ZVBHREPYSA-N", "inchi": "InChI=1S/C19H36NO2/c1-6-8-15(9-7-2)19(21)22-18-12-16-10-11-17(13-18)20(16,5)14(3)4/h14-18H,6-13H2,1-5H3/q+1/t16-,17+,18?,20?", "smiles": "[Br-].CCCC(CCC)C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)C(C)C"}, {"compound_id": 3239538, "pref_name": "4,8,12,16-TETRAMETHYLHEPTANOIC ACID", "inchikey": "ORMFWDWAJNERRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21(22)23/h17-20H,6-16H2,1-5H3,(H,22,23)", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(O)=O"}, {"compound_id": 3200155, "pref_name": "CARBAMIC ACID, (3,4-DICHLOROPHENYL)-, 2-[BUTYL[4-(2,2-DICYANOETHENYL)-3-METHYLPHENYL]AMINO]ETHYL ESTER", "inchikey": "YCNGUBLHXKRMKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24Cl2N4O2/c1-3-4-9-30(21-7-5-19(17(2)12-21)13-18(15-27)16-28)10-11-32-24(31)29-20-6-8-22(25)23(26)14-20/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,29,31)", "smiles": "CCCCN(CCOC(=O)Nc1cc(Cl)c(Cl)cc1)c1ccc(C=C(C#N)C#N)c(C)c1"}, {"compound_id": 3260508, "pref_name": "5,8,8-TRIMETHYL-3-OXATRICYCLO[5.1.0.02,4]OCTANE", "inchikey": "KNHFDBGGSOSGEO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-5-4-6-7(10(6,2)3)9-8(5)11-9/h5-9H,4H2,1-3H3", "smiles": "O1C2C1C3C(CC2C)C3(C)C"}, {"compound_id": 3220187, "pref_name": "8-ETHYL-3-(3-FORMAMIDOSALICYLAMIDO)-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL ISOVALERATE", "inchikey": "UYYBNWFGENCEMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N2O9/c1-6-15-21(35-18(28)10-12(2)3)14(5)34-24(32)19(13(4)33-23(15)31)26-22(30)16-8-7-9-17(20(16)29)25-11-27/h7-9,11-15,19,21,29H,6,10H2,1-5H3,(H,25,27)(H,26,30)", "smiles": "CCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(NC(=O)c2cccc(NC=O)c2O)C(C)OC1=O"}, {"compound_id": 3456366, "pref_name": "(E)-3-(4-HYDROXY-3-METHOXYPHENYL)-1-(PYRAZIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "UWNHCBULNGAWNS-DUXPYHPUSA-N", "inchi": "InChI=1S/C14H12N2O3/c1-19-14-8-10(3-5-13(14)18)2-4-12(17)11-9-15-6-7-16-11/h2-9,18H,1H3/b4-2+", "smiles": "COc1cc(\\C=C\\C(=O)c2cnccn2)ccc1O"}, {"compound_id": 3223816, "pref_name": "2-METHYL-5-NITROBENZOIC ACID", "inchikey": "DJRFJAVPROZZFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "Cc1c(cc(cc1)[N+](=O)[O-])C(=O)[O-]"}, {"compound_id": 3220921, "pref_name": "BUCUMOLOL", "inchikey": "CIJVBYRUFLGDHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3", "smiles": "Cc1ccc(OCC(O)CNC(C)(C)C)c2OC(=O)C=Cc12"}, {"compound_id": 3452549, "pref_name": "2,3-BIS-(5-CHLORO-8-QUINOLYLOXYMETHYL)QUINOXALINE", "inchikey": "AYQZDQXRLYTMQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18Cl2N4O2/c29-19-9-11-25(27-17(19)5-3-13-31-27)35-15-23-24(34-22-8-2-1-7-21(22)33-23)16-36-26-12-10-20(30)18-6-4-14-32-28(18)26/h1-14H,15-16H2", "smiles": "Clc1ccc(OCc2nc3ccccc3nc2COc4ccc(Cl)c5cccnc45)c6ncccc16"}, {"compound_id": 3435574, "pref_name": "1-(2-(2-CHLOROPHENYL)-5-(5-(4-FLUOROPHENYL)FURAN-2-YL)-1,3,4-OXADIAZOL-3(2H)-YL)PROPAN-1-ONE", "inchikey": "XIFHQTRLUFDSNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClFN2O3/c1-2-19(26)25-21(15-5-3-4-6-16(15)22)28-20(24-25)18-12-11-17(27-18)13-7-9-14(23)10-8-13/h3-12,21H,2H2,1H3", "smiles": "CCC(=O)N1N=C(OC1c2ccccc2Cl)c3oc(cc3)c4ccc(F)cc4"}, {"compound_id": 3259511, "pref_name": "C.I. DIRECT BLUE 80", "inchikey": "FTGXCLZZPPMCHU-UHFFFAOYSA-F", "inchi": "InChI=1S/C32H22N4O16S4/c37-25-11-15(1-7-23(25)33-35-29-21-5-3-19(53(41,42)43)9-17(21)13-27(31(29)39)55(47,48)49)16-2-8-24(26(38)12-16)34-36-30-22-6-4-20(54(44,45)46)10-18(22)14-28(32(30)40)56(50,51)52/h1-14,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b35-33+,36-34+", "smiles": "[Na+].[Na+].[Na+].[Na+].[Cu++].[Cu++].[O-]c1c(ccc(c1)c1cc([O-])c(cc1)N=Nc1c([O-])c(cc2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])N=Nc1c([O-])c(cc2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3241556, "pref_name": "2-[3-[5-CHLORO-3-ETHYL-1,3-DIHYDRO-1-[3-(TRIETHYLAMMONIO)PROPYL]-2H-BENZIMIDAZOL-2-YLIDENE]-1-PROPENYL]-1-ETHYLNAPHTH[1,2-D]OXAZOLIUM DIPERCHLORATE", "inchikey": "RXMDZRVBDBWJKZ-UHFFFAOYSA-L", "inchi": "InChI=1/C34H43ClN4O.2ClHO4/c1-6-36-30-25-27(35)20-21-29(30)38(23-14-24-39(8-3,9-4)10-5)32(36)17-13-18-33-37(7-2)34-28-16-12-11-15-26(28)19-22-31(34)40-33;2*2-1(3,4)5/h11-13,15-22,25H,6-10,14,23-24H2,1-5H3;2*(H,2,3,4,5)/q+2;;/p-2", "smiles": "O=Cl(=O)(=O)[O-].O=Cl(=O)(=O)[O-].ClC1=CC=C2C(=C1)N(C(=CC=CC=3OC4=CC=C5C=CC=CC5=C4[N+]3CC)N2CCC[N+](CC)(CC)CC)CC"}, {"compound_id": 2319287, "pref_name": "MAGNESIUM LACTATE", "inchikey": "OVGXLJDWSLQDRT-UHFFFAOYSA-L", "inchi": "InChI=1S/2C3H6O3.Mg/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2", "smiles": "CC(O)C(=O)[O-].CC(O)C(=O)[O-].[Mg+2]"}, {"compound_id": 3429612, "pref_name": "NATSUDAIDAI", "inchikey": "CCJBNIRSVUKABH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3", "smiles": "COc1ccc(cc1OC)C2=C(O)C(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2"}, {"compound_id": 3229018, "pref_name": "ROBININ", "inchikey": "PEFASEPMJYRQBW-HKWQTAEVSA-N", "inchi": "InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1", "smiles": "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O"}, {"compound_id": 3445195, "pref_name": "3,3'-(1,2-PHENYLENE)BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "SJLVGKJFOJYDPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14O6/c25-21-15-9-3-5-11-17(15)29-23(27)19(21)13-7-1-2-8-14(13)20-22(26)16-10-4-6-12-18(16)30-24(20)28/h1-12,25-26H", "smiles": "OC1=C(C(=O)Oc2ccccc12)c3ccccc3C4=C(O)c5ccccc5OC4=O"}, {"compound_id": 3224183, "pref_name": "2-IMINOIMIDAZOLIDIN-4-ONE", "inchikey": "TYKJILJOXAHUFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3O/c4-3-5-1-2(7)6-3/h1H2,(H3,4,5,6,7)", "smiles": "NC1=NCC(=O)N1"}, {"compound_id": 3197224, "pref_name": "2,4-DIOXO-1,3-DIAZETIDINE-1,3-BIS(HEXAMETHYLENE) DIISOCYANATE", "inchikey": "ZIZJPRKHEXCVLL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24N4O4/c21-13-17-9-5-1-3-7-11-19-15(23)20(16(19)24)12-8-4-2-6-10-18-14-22/h1-12H2", "smiles": "O=C=NCCCCCCN1C(=O)N(C1=O)CCCCCCN=C=O"}, {"compound_id": 3223395, "pref_name": "ALPHA-BUTYLCINNAMALDEHYDE", "inchikey": "GFBCBQNBXRPRQD-JLHYYAGUSA-N", "inchi": "InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10+", "smiles": "CCCCC(C=O)=C/c1ccccc1"}, {"compound_id": 3258883, "pref_name": "1-OCTENE, 7-METHOXY-3,7-DIMETHYL-", "inchikey": "WKBYNERMZLXALA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-6-10(2)8-7-9-11(3,4)12-5/h6,10H,1,7-9H2,2-5H3", "smiles": "COC(C)(C)CCCC(C)C=C"}, {"compound_id": 3249789, "pref_name": "5-CHLORO-2-(4-CHLOROPHENOXY)-N,N-DIETHYLANILINE", "inchikey": "NHKAINUQCSTXKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17Cl2NO/c1-3-19(4-2)15-11-13(18)7-10-16(15)20-14-8-5-12(17)6-9-14/h5-11H,3-4H2,1-2H3", "smiles": "CCN(CC)c1c(Oc2ccc(Cl)cc2)ccc(Cl)c1"}, {"compound_id": 3431755, "pref_name": "1-(5-(4-METHOXYPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHANONE ", "inchikey": "ZPDSCMQRJLPXDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O2/c1-13(21)20-18(15-8-10-16(22-2)11-9-15)12-17(19-20)14-6-4-3-5-7-14/h3-11,18H,12H2,1-2H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)C)c3ccccc3"}, {"compound_id": 3245854, "pref_name": "CAMAZEPAM", "inchikey": "PXBVEXGRHZFEOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3", "smiles": "CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O"}, {"compound_id": 3259447, "pref_name": "CIS-HEX-2-EN-1-OL", "inchikey": "ZCHHRLHTBGRGOT-PLNGDYQASA-N", "inchi": "InChI=1/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3", "smiles": "CCCC=C/CO"}, {"compound_id": 3246458, "pref_name": "METHOPROTRYNE", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)", "smiles": "COCCCNc1nc(NC(C)C)nc(SC)n1"}, {"compound_id": 3438351, "pref_name": "6-(4-BROMOPHENYL)-4-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "OWYXIEUIUNDTTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H19BrN4O/c1-18-26(23-16-25(31-28(34)24(23)17-30)19-12-14-21(29)15-13-19)27(20-8-4-2-5-9-20)33(32-18)22-10-6-3-7-11-22/h2-16H,1H3,(H,31,34)", "smiles": "Cc1nn(c2ccccc2)c(c3ccccc3)c1C4=C(C#N)C(=O)NC(=C4)c5ccc(Br)cc5"}, {"compound_id": 3254763, "pref_name": "TRIPROPYLENE GLYCOL", "inchikey": "SNAJJYBUNRAGEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O4/c1-4-8(10)12-6-7(3)13-9(11)5-2/h7-11H,4-6H2,1-3H3", "smiles": "CCC(O)OCC(C)OC(O)CC"}, {"compound_id": 3243123, "pref_name": "JWH-149", "inchikey": "JTJAMXUOXJGSCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27NO/c1-4-5-10-17-27-19(3)25(23-13-8-9-14-24(23)27)26(28)22-16-15-18(2)20-11-6-7-12-21(20)22/h6-9,11-16H,4-5,10,17H2,1-3H3", "smiles": "CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)C)C"}, {"compound_id": 3438661, "pref_name": "4-(4-IODOPHENYL)-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE", "inchikey": "SHHQEPUVBXEXAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12INOS/c16-12-5-7-13(8-6-12)17-9-11-3-1-2-4-14(11)18-10-15(17)19/h1-8H,9-10H2", "smiles": "Ic1ccc(cc1)N2Cc3ccccc3OCC2=S"}, {"compound_id": 3426876, "pref_name": "3,3-DIMETHYL-1-BUTANOL ", "inchikey": "DUXCSEISVMREAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3", "smiles": "CC(C)(C)CCO"}, {"compound_id": 2323722, "pref_name": "SONLICROMANOL", "inchikey": "LZYWLEPSQNXESC-KUHUBIRLSA-N", "inchi": "InChI=1S/C19H28N2O3/c1-11-12(2)17-15(13(3)16(11)22)7-8-19(4,24-17)18(23)21-14-6-5-9-20-10-14/h14,20,22H,5-10H2,1-4H3,(H,21,23)/t14-,19+/m1/s1", "smiles": "Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N[C@@H]1CCCNC1)O2"}, {"compound_id": 3438583, "pref_name": "1-(3-(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)PROPYL)-3',4'-DIHYDRO-2'H-SPIRO[IMIDAZOLIDINE-4,1'-NAPHTHALENE]-2,5-DIONE", "inchikey": "IBUBZYSNQQYOIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29F3N4O2/c27-26(28,29)20-8-3-9-21(18-20)32-16-14-31(15-17-32)12-5-13-33-23(34)25(30-24(33)35)11-4-7-19-6-1-2-10-22(19)25/h1-3,6,8-10,18H,4-5,7,11-17H2,(H,30,35)", "smiles": "FC(F)(F)c1cccc(c1)N2CCN(CCCN3C(=O)NC4(CCCc5ccccc45)C3=O)CC2"}, {"compound_id": 3250859, "pref_name": "GLYCYCLAMIDE", "inchikey": "RIGBPMDIGYBTBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O3S/c1-11-7-9-13(10-8-11)20(18,19)16-14(17)15-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,15,16,17)", "smiles": "Cc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1"}, {"compound_id": 3233719, "pref_name": "PEROXIDE, BIS(2-CHLOROBENZOYL)", "inchikey": "JMYZLRSSLFFUQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2O4/c15-11-7-3-1-5-9(11)13(17)19-20-14(18)10-6-2-4-8-12(10)16/h1-8H", "smiles": "ClC1=C(C=CC=C1)C(=O)OOC(=O)C1=C(Cl)C=CC=C1"}, {"compound_id": 2324496, "pref_name": "AZD2461", "inchikey": "HYNBNUYQTQIHJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27)", "smiles": "COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1"}, {"compound_id": 3200827, "pref_name": "1-BUTOXY-2-VINYLOXY ETHANE", "inchikey": "UNMYKPSSIFZORM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-3-5-6-10-8-7-9-4-2/h4H,2-3,5-8H2,1H3", "smiles": "CCCCOCCOC=C"}, {"compound_id": 3257801, "pref_name": "QUINOLINE, 1,2,3,4-TETRAHYDRO-4-METHYL-", "inchikey": "OXNZWCYNCDWCJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-5,8,11H,6-7H2,1H3", "smiles": "CC1CCNc2ccccc12"}, {"compound_id": 3211225, "pref_name": "4-ETHOXYBUTAN-1-OL", "inchikey": "QRUOTIJTSNETKW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O2/c1-2-8-6-4-3-5-7/h7H,2-6H2,1H3", "smiles": "CCOCCCCO"}, {"compound_id": 3232551, "pref_name": "2-AMINOACETANILIDE", "inchikey": "MPXAYYWSDIKNTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)", "smiles": "NCC(=O)Nc1ccccc1"}, {"compound_id": 3213599, "pref_name": "PROPANEDINITRILE, [[4-[[2-(2-BENZOTHIAZOLYLTHIO)ETHYL]ETHYLAMINO]-2-METHYLPHENYL]METHYLENE]-", "inchikey": "IOUGHRXCRJHWEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4S2/c1-3-26(10-11-27-22-25-20-6-4-5-7-21(20)28-22)19-9-8-18(16(2)12-19)13-17(14-23)15-24/h4-9,12-13H,3,10-11H2,1-2H3", "smiles": "CCN(CCSc1nc2c(s1)cccc2)c1ccc(C=C(C#N)C#N)c(C)c1"}, {"compound_id": 3221861, "pref_name": "(E)-ISOELEMICIN", "inchikey": "RRXOQHQFJOQLQR-AATRIKPKSA-N", "inchi": "InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+", "smiles": "COc1cc(C=CC)cc(OC)c1OC"}, {"compound_id": 3445571, "pref_name": "BIPHENYL-4-YL(MORPHOLINO)METHANONE", "inchikey": "WFDSANQQYSPKDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO2/c19-17(18-10-12-20-13-11-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9H,10-13H2", "smiles": "O=C(N1CCOCC1)c2ccc(cc2)c3ccccc3"}, {"compound_id": 2124387, "pref_name": "ISOSULFAN BLUE", "inchikey": "NLUFDZBOHMOBOE-UHFFFAOYSA-M", "inchi": "InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1", "smiles": "CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1.[Na+]"}, {"compound_id": 3450510, "pref_name": "(E/Z)-7-(2-CHLOROPHENYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOLE-3-CARBALDEHYDE OXIME", "inchikey": "SFMYRLCLNDVNJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O3/c14-10-4-2-1-3-8(10)13-12-9(5-6-18-13)11(7-15-17)19-16-12/h1-4,7,13,17H,5-6H2", "smiles": "O\\N=C\\c1onc2C(OCCc12)c3ccccc3Cl"}, {"compound_id": 3220376, "pref_name": "BENZO[B]THIOPHEN-3(2H)-ONE, 4,7-DICHLORO-", "inchikey": "RXBGQMAHSXLVLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2OS/c9-4-1-2-5(10)8-7(4)6(11)3-12-8/h1-2H,3H2", "smiles": "Clc1ccc(Cl)c2c1SCC2=O"}, {"compound_id": 3197645, "pref_name": "OXAZOLE, 2-ETHYL-4,5-DIHYDRO-", "inchikey": "NYEZZYQZRQDLEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3", "smiles": "CCC1=NCCO1"}, {"compound_id": 2324847, "pref_name": "TAS0612", "inchikey": "UVKWCPOZHXNKAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H36F3N9O/c1-26(2,3)35-11-10-32-18-7-6-17(19-14-20(39-38-19)28(29,30)31)36-22(18)16-8-12-40(13-9-16)24-21-23(33-15-34-24)37-25(41)27(21,4)5/h6-7,15-16,32,35H,8-14H2,1-5H3,(H,33,34,37,41)", "smiles": "CC(C)(C)NCCNc1ccc(C2=NN=C(C(F)(F)F)C2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1"}, {"compound_id": 3429989, "pref_name": "1-[2-(2,5-DIMETHOXY-PHENYL)-ETHYL]-3-THIAZOL-2-YL-THIOUREA ", "inchikey": "KDZKARFVKQOTDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O2S2/c1-18-11-3-4-12(19-2)10(9-11)5-6-15-13(20)17-14-16-7-8-21-14/h3-4,7-9H,5-6H2,1-2H3,(H2,15,16,17,20)", "smiles": "COc1ccc(OC)c(CCNC(=S)Nc2nccs2)c1"}, {"compound_id": 3238393, "pref_name": "P-(P-NITROPHENOXY)TOLUENE", "inchikey": "OCIIHACECRRKPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c1-10-2-6-12(7-3-10)17-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3", "smiles": "Cc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3431386, "pref_name": "DIMETHACHLON", "inchikey": "CFZLNRGUBAVQNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2", "smiles": "Clc1cc(Cl)cc(c1)N2C(=O)CCC2=O"}, {"compound_id": 3440793, "pref_name": "(R)-3,3-DIFLUORO-1-METHYL-N-[1-(4-BROMOPHENYL)ETHYL]-CYCLOBUTANECARBOXAMIDE", "inchikey": "ILRPZWLINQPOKW-SECBINFHSA-N", "inchi": "InChI=1S/C14H16BrF2NO/c1-9(10-3-5-11(15)6-4-10)18-12(19)13(2)7-14(16,17)8-13/h3-6,9H,7-8H2,1-2H3,(H,18,19)/t9-/m1/s1", "smiles": "C[C@@H](NC(=O)C1(C)CC(F)(F)C1)c2ccc(Br)cc2"}, {"compound_id": 3219409, "pref_name": "1-(2,6,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)PENT-1-EN-3-ONE", "inchikey": "ZQJCPDKTEXSWTH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h6-9,11,13H,5,10H2,1-4H3", "smiles": "O=C(C=CC1C(C=CCC1(C)C)C)CC"}, {"compound_id": 3444698, "pref_name": "5-(3-METHYL-5-PHENYL-1H-PYRAZOL-1-YLMETHYL)-3H-1,3,4-OXADIAZOLE-2-THIONE", "inchikey": "QSCHLHZXPRQPSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4OS/c1-9-7-11(10-5-3-2-4-6-10)17(16-9)8-12-14-15-13(19)18-12/h2-7H,8H2,1H3,(H,15,19)", "smiles": "Cc1cc(c2ccccc2)n(CC3=NNC(=S)O3)n1"}, {"compound_id": 3431119, "pref_name": "5-((6-NITRO-4-OXO-4H-CHROMEN-3-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE ", "inchikey": "XPIVKSRUOHPCIX-XCVCLJGOSA-N", "inchi": "InChI=1S/C13H6N2O6S/c16-11-6(3-10-12(17)14-13(18)22-10)5-21-9-2-1-7(15(19)20)4-8(9)11/h1-5H,(H,14,17,18)/b10-3+", "smiles": "[O-][N+](=O)c1ccc2OC=C(\\C=C/3\\SC(=O)NC3=O)C(=O)c2c1"}, {"compound_id": 3442108, "pref_name": "(E)-METHYL 2-(2-(((Z)-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)(ISOPROPYLTHIO)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "LKEKOFNYFNYGQR-GJQFTQDBSA-N", "inchi": "InChI=1S/C23H22F6N2O4S/c1-13(2)36-20(15-9-16(22(24,25)26)11-17(10-15)23(27,28)29)31-35-12-14-7-5-6-8-18(14)19(30-34-4)21(32)33-3/h5-11,13H,12H2,1-4H3/b30-19+,31-20-", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/SC(C)C)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3209173, "pref_name": "ACETOXYANDROSTENEDIONE", "inchikey": "LRXSFNGKRCOHRS-VMRCMBGLSA-N", "inchi": "InChI=1S/C21H28O4/c1-12(22)25-19-16-5-4-13-14-6-7-18(24)21(14,3)10-8-15(13)20(16,2)11-9-17(19)23/h13-15H,4-11H2,1-3H3/t13-,14-,15-,20+,21-/m0/s1", "smiles": "CC(=O)OC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O"}, {"compound_id": 3200187, "pref_name": "DIHYDRO-3-(1,3,5,7-TETRAMETHYL-2-OCTENYL)FURAN-2,5-DIONE", "inchikey": "SFCLDKUUKKOPQU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O3/c1-10(2)6-11(3)7-12(4)8-13(5)14-9-15(17)19-16(14)18/h8,10-11,13-14H,6-7,9H2,1-5H3", "smiles": "O=C1OC(=O)C(C1)C(C=C(C)CC(C)CC(C)C)C"}, {"compound_id": 3436353, "pref_name": "2-(4-(BUT-2-YNYLOXY)PHENYLSULFONAMIDO)-N-HYDROXYPROPANAMIDE", "inchikey": "FNRFZJFDQHKMHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15-10(2)13(16)14-17/h5-8,10,15,17H,9H2,1-2H3,(H,14,16)", "smiles": "CC#CCOc1ccc(cc1)S(=O)(=O)NC(C)C(=O)NO"}, {"compound_id": 3198019, "pref_name": "1-PHENYL-3,3-DIMETHYLTRIAZENE", "inchikey": "LLROQAGEAVDYFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3/c1-11(2)10-9-8-6-4-3-5-7-8/h3-7H,1-2H3/b10-9-", "smiles": "CN(C)N=Nc1ccccc1"}, {"compound_id": 3433589, "pref_name": "ETHYL 4-(6-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZO[D]THIAZOL-2-YLTHIO)BUTANOATE", "inchikey": "BYQGTQLFPSYWFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O4S2/c1-2-28-18(25)8-5-9-29-21-23-15-11-16(14(22)10-17(15)30-21)24-19(26)12-6-3-4-7-13(12)20(24)27/h10-11H,2-9H2,1H3", "smiles": "CCOC(=O)CCCSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2s1"}, {"compound_id": 3209626, "pref_name": "DESMETHOXYACETYLIOPROMID", "inchikey": "FTNNWQKXUALWMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20I3N3O6/c1-21(3-7(25)5-23)15(27)9-10(16)8(11(17)13(19)12(9)18)14(26)20-2-6(24)4-22/h6-7,22-25H,2-5,19H2,1H3,(H,20,26)", "smiles": "CN(CC(O)CO)C(=O)c1c(I)c(N)c(I)c(C(=O)NCC(O)CO)c1I"}, {"compound_id": 3205478, "pref_name": "ISOFENPHOS", "inchikey": "HOQADATXFBOEGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)", "smiles": "CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C"}, {"compound_id": 3200817, "pref_name": "2,4-DIMETHYL-2-OXAZOLINE-4-METHANOL", "inchikey": "YWLSGHOSSUXBJK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11NO2/c1-5-7-6(2,3-8)4-9-5/h8H,3-4H2,1-2H3", "smiles": "OCC1(N=C(OC1)C)C"}, {"compound_id": 3224189, "pref_name": "S-METHYL 4-METHYLPENTANETHIOATE", "inchikey": "JOCKEOCKSBOIQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14OS/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3", "smiles": "CSC(=O)CCC(C)C"}, {"compound_id": 3453507, "pref_name": "2-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-N-[4-(TRIFLUOROMETHOXY)PHENYL]-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "RGEYMJQTYUJKOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10F4N4O2S/c17-8-1-6-12-11(7-8)13(14(25)22-12)23-24-15(27)21-9-2-4-10(5-3-9)26-16(18,19)20/h1-7H,(H2,21,24,27)(H,22,23,25)", "smiles": "Fc1ccc2NC(=O)\\C(=N/NC(=S)Nc3ccc(OC(F)(F)F)cc3)\\c2c1"}, {"compound_id": 3436829, "pref_name": "2-(2,6-DIMETHOXYPHENYL)-5-HYDROXY-6,7,8-TRIMETHOXY-4H-CHROMEN-4-ONE", "inchikey": "FFSJMCTUMIHWJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O8/c1-23-11-7-6-8-12(24-2)15(11)13-9-10(21)14-16(22)18(25-3)20(27-5)19(26-4)17(14)28-13/h6-9,22H,1-5H3", "smiles": "COc1cccc(OC)c1C2=CC(=O)c3c(O)c(OC)c(OC)c(OC)c3O2"}, {"compound_id": 3435477, "pref_name": "(2E)-4-OXOHEXADEC-2-ENOIC ACID", "inchikey": "YVMXUQKPIIUPBK-IERUDJENSA-M", "inchi": "InChI=1S/C16H28O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19;/h13-14H,2-12H2,1H3,(H,18,19);/q;+1/p-1/b14-13+;", "smiles": "[Na+].CCCCCCCCCCCCC(=O)\\C=C\\C(=O)[O-]"}, {"compound_id": 3436743, "pref_name": "4-(7-CHLORO-QUINOLIN-4-YLAMINO)-2-N-PROPYLAMINOMETHYL-PHENOL", "inchikey": "TVHALYXSTJHOBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3O/c1-2-8-21-12-13-10-15(4-6-19(13)24)23-17-7-9-22-18-11-14(20)3-5-16(17)18/h3-7,9-11,21,24H,2,8,12H2,1H3,(H,22,23)", "smiles": "CCCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O"}, {"compound_id": 3211357, "pref_name": "DISODIUM 4-[[2,4-DIHYDROXY-3-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "PCUPWMNGSHVQCM-UHFFFAOYSA-L", "inchi": "InChI=1/C22H16N4O8S2.2Na/c27-19-11-9-18(22(28)21(19)26-23-13-5-7-14(8-6-13)35(29,30)31)25-24-17-10-12-20(36(32,33)34)16-4-2-1-3-15(16)17;;/h1-12,27-28H,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C(O)=CC=C(N=NC3=CC=C(C=4C=CC=CC34)S(=O)(=O)[O-])C2O)C=C1"}, {"compound_id": 3235461, "pref_name": "(2,4,6-TRIOXOTRIAZINE-1,3,5(2H,4H,6H)-TRIYL)TRIS(METHYL-M-PHENYLENE) ISOCYANATE", "inchikey": "NEQZCEZVSYQHDT-UHFFFAOYSA-N", "inchi": "InChI=1/C27H18N6O6/c1-16-4-7-19(10-22(16)28-13-34)31-25(37)32(20-8-5-17(2)23(11-20)29-14-35)27(39)33(26(31)38)21-9-6-18(3)24(12-21)30-15-36/h4-12H,1-3H3", "smiles": "O=C=NC1=CC(=CC=C1C)N2C(=O)N(C(=O)N(C2=O)C3=CC=C(C(N=C=O)=C3)C)C4=CC=C(C(N=C=O)=C4)C"}, {"compound_id": 3261827, "pref_name": "CARNOSOL", "inchikey": "XUSYGBPHQBWGAD-PJSUUKDQSA-N", "inchi": "InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1", "smiles": "CC(C)c1cc2[C@@H]3C[C@H]4C(C)(C)CCC[C@]4(C(=O)O3)c2c(O)c1O"}, {"compound_id": 3237971, "pref_name": "DEVAPAMIL", "inchikey": "VMVKIDPOEOLUFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3", "smiles": "COc1cccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)c1"}, {"compound_id": 3452076, "pref_name": "5-(5-CHLORO-2-PHENYL-1H-INDOL-3-YL)-7-PHENYLPYRIDO[2,3-D]PYRIMIDIN-4(3H)-ONE", "inchikey": "JSKYYFWYNRXQFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H17ClN4O/c28-18-11-12-21-19(13-18)23(25(31-21)17-9-5-2-6-10-17)20-14-22(16-7-3-1-4-8-16)32-26-24(20)27(33)30-15-29-26/h1-15,31H,(H,29,30,32,33)", "smiles": "Clc1ccc2[nH]c(c3ccccc3)c(c4cc(nc5N=CNC(=O)c45)c6ccccc6)c2c1"}, {"compound_id": 3219635, "pref_name": "CALCINED GYPSUM", "inchikey": "ZOMBKNNSYQHRCA-UHFFFAOYSA-J", "inchi": "InChI=1S/2Ca.2H2O4S.H2O/c;;2*1-5(2,3)4;/h;;2*(H2,1,2,3,4);1H2/q2*+2;;;/p-4", "smiles": "O.[Ca++].[Ca++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O"}, {"compound_id": 3226010, "pref_name": "2-(4,8-DIMETHYLNONA-3,7-DIENYL)-4-METHYL-1,3-DIOXOLANE", "inchikey": "HFTWTTJHFSWSIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-12(2)7-5-8-13(3)9-6-10-15-16-11-14(4)17-15/h7,9,14-15H,5-6,8,10-11H2,1-4H3", "smiles": "O1CC(OC1CCC=C(C)CCC=C(C)C)C"}, {"compound_id": 2127290, "pref_name": "MAPROTILINE", "inchikey": "QSLMDECMDJKHMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3", "smiles": "CNCCCC12CCC(c3ccccc31)c1ccccc12"}, {"compound_id": 3242372, "pref_name": "17-HYDROXY-17-(3-HYDROXYPROPYL)-13-METHYL-11-[4-(METHYLAMINO)PHENYL]-1,2,6,7,8,11,12,14,15,16-DECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE", "inchikey": "WYWIXJQPMTVGKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H37NO3/c1-27-17-24(18-4-7-20(29-2)8-5-18)26-22-11-9-21(31)16-19(22)6-10-23(26)25(27)12-14-28(27,32)13-3-15-30/h4-5,7-8,16,23-25,29-30,32H,3,6,9-15,17H2,1-2H3", "smiles": "CC12CC(c3ccc(cc3)NC)C3=C4CCC(=O)C=C4CCC3C1CCC2(CCCO)O"}, {"compound_id": 3220731, "pref_name": "2-METHYLBUTYL 2-(4-CHLORO-2-METHYLPHENOXY)PROPIONATE", "inchikey": "XALBPNKLACRSBK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21ClO3/c1-5-10(2)9-18-15(17)12(4)19-14-7-6-13(16)8-11(14)3/h6-8,10,12H,5,9H2,1-4H3", "smiles": "O=C(OCC(C)CC)C(OC1=CC=C(Cl)C=C1C)C"}, {"compound_id": 2318841, "pref_name": "CILAZAPRIL", "inchikey": "HHHKFGXWKKUNCY-FHWLQOOXSA-N", "inchi": "InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O"}, {"compound_id": 3229279, "pref_name": "1-BENZYL-4-[(4-FLUOROPHENYL)AMINO]PIPERIDINE-4-CARBONITRILE", "inchikey": "GBJAQCLSQLBKOW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20FN3/c20-17-6-8-18(9-7-17)22-19(15-21)10-12-23(13-11-19)14-16-4-2-1-3-5-16/h1-9,22H,10-14H2", "smiles": "N#CC1(NC2=CC=C(F)C=C2)CCN(CC=3C=CC=CC3)CC1"}, {"compound_id": 3251290, "pref_name": "PERFLUOROPENTANOIC ACID (PFPEA)", "inchikey": "CXZGQIAOTKWCDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)", "smiles": "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3197376, "pref_name": "2,6-DICHLORO-3-PYRIDYLAMINE", "inchikey": "MJVZSRZTBDMYLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4Cl2N2/c6-4-2-1-3(8)5(7)9-4/h1-2H,8H2", "smiles": "Nc1ccc(Cl)nc1Cl"}, {"compound_id": 3239519, "pref_name": "(S)-4-AMINO-5-[(4-NITROPHENYL)AMINO]-5-OXOVALERIC ACID", "inchikey": "JXQXNQKTUGNZLD-VIFPVBQESA-N", "inchi": "InChI=1/C11H13N3O5/c12-9(5-6-10(15)16)11(17)13-7-1-3-8(4-2-7)14(18)19/h1-4,9H,5-6,12H2,(H,13,17)(H,15,16)", "smiles": "O=C(O)CCC(N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-]"}, {"compound_id": 3229112, "pref_name": "2-PHENOXYNICOTINONITRILE", "inchikey": "KMQFYNLYTMIJPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O/c13-9-10-5-4-8-14-12(10)15-11-6-2-1-3-7-11/h1-8H", "smiles": "N#Cc1c(Oc2ccccc2)nccc1"}, {"compound_id": 3194982, "pref_name": "BIS(2-ETHYLHEXYL) FUMARATE", "inchikey": "ROPXFXOUUANXRR-UHFFFAOYSA-N", "smiles": "CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC"}, {"compound_id": 3253196, "pref_name": "PHENOL, 4-[(4-AMINOPHENYL)AZO]-", "inchikey": "NCKPQOUTAMSEAO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11N3O/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(16)8-6-11/h1-8,16H,13H2", "smiles": "OC1=CC=C(N=NC2=CC=C(N)C=C2)C=C1"}, {"compound_id": 3206785, "pref_name": "2-HYDROXY-3-PHENOXYPROPYL PROP-2-ENOATE", "inchikey": "HHQAGBQXOWLTLL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O4/c1-2-12(14)16-9-10(13)8-15-11-6-4-3-5-7-11/h2-7,10,13H,1,8-9H2", "smiles": "O=C(OCC(O)COC=1C=CC=CC1)C=C"}, {"compound_id": 3454151, "pref_name": "N2-(5-FLUORO-2-METHYLPHENYL)-N3,5,6-TRIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "ZDIYYSALCBESOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17FN4O2/c1-8-5-6-11(17)7-12(8)21-16(23)14-13(15(22)18-4)19-9(2)10(3)20-14/h5-7H,1-4H3,(H,18,22)(H,21,23)", "smiles": "CNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(F)ccc2C"}, {"compound_id": 3428936, "pref_name": "THEAFLAVIN", "inchikey": "IPMYMEWFZKHGAX-ZKSIBHASSA-N", "inchi": "InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1", "smiles": "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1C3=Cc4c(cc(O)c(O)c4C(=O)C(=C3)O)[C@H]5Oc6cc(O)cc(O)c6C[C@H]5O"}, {"compound_id": 3239669, "pref_name": "1,3-DIPHENYLACETONE OXIME", "inchikey": "SXEBLVKLMOIGER-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO/c17-16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,17H,11-12H2", "smiles": "ON=C(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 2125786, "pref_name": "AMRUBICIN", "inchikey": "VJZITPJGSQKZMX-XDPRQOKASA-N", "inchi": "InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1", "smiles": "CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O"}, {"compound_id": 3260951, "pref_name": "BENZOIC ACID, 4-[(BUTOXYCARBONYL)OXY]-, 4-ETHOXYPHENYL ESTER", "inchikey": "GIJIKFKGLZGENN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22O6/c1-3-5-14-24-20(22)26-18-8-6-15(7-9-18)19(21)25-17-12-10-16(11-13-17)23-4-2/h6-13H,3-5,14H2,1-2H3", "smiles": "CCCCOC(=O)Oc1ccc(cc1)C(=O)Oc1ccc(OCC)cc1"}, {"compound_id": 3203669, "pref_name": "3-METHYL-2-(METHYLIMINO)THIAZOLIDIN-4-ONE MONOHYDROCHLORIDE", "inchikey": "ZCISRBSBDUVXMI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8N2OS.ClH/c1-6-5-7(2)4(8)3-9-5;/h3H2,1-2H3;1H", "smiles": "Cl.O=C1N(C(=NC)SC1)C"}, {"compound_id": 3243518, "pref_name": "4-ETHYLANILINE", "inchikey": "HRXZRAXKKNUKRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3", "smiles": "CCc1ccc(N)cc1"}, {"compound_id": 3218761, "pref_name": "(3,4-DIMETHOXY-7-BICYCLO[4.2.0]OCTA-1,3,5-TRIENYL)METHANAMINE", "inchikey": "JDZSBHBIJDIACW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3,6,12H2,1-2H3", "smiles": "COc1cc2CC(CN)c2cc1OC"}, {"compound_id": 3426916, "pref_name": "BRIVUDINE", "inchikey": "ODZBBRURCPAEIQ-PIXDULNESA-N", "inchi": "InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1", "smiles": "OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(\\C=C\\Br)C(=O)NC2=O"}, {"compound_id": 3244682, "pref_name": "BENZOXAZOLE, 5-METHYL-2-[4-[2-(5-METHYL-2-BENZOXAZOLYL)ETHENYL]PHENYL]-", "inchikey": "UYEBVQUTQHTYOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N2O2/c1-15-3-10-21-19(13-15)25-23(27-21)12-7-17-5-8-18(9-6-17)24-26-20-14-16(2)4-11-22(20)28-24/h3-14H,1-2H3/b12-7+", "smiles": "Cc1cc2c(oc(/C=C/c3ccc(cc3)c3nc4c(o3)ccc(C)c4)n2)cc1"}, {"compound_id": 3192993, "pref_name": "1-PROPANAMINE, 3-ETHOXY-", "inchikey": "SOYBEXQHNURCGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO/c1-2-7-5-3-4-6/h2-6H2,1H3", "smiles": "CCOCCCN"}, {"compound_id": 3210786, "pref_name": "HEXAETHYL TETRAPHOSPHATE", "inchikey": "VOUXIKYKDQCCLL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H30O11P4/c1-7-17-24(13,18-8-2)26(15,21-11-5)23-27(16,22-12-6)25(14,19-9-3)20-10-4/h7-12H2,1-6H3", "smiles": "O=P(OCC)(OCC)P(=O)(OCC)OP(=O)(OCC)P(=O)(OCC)OCC"}, {"compound_id": 3254412, "pref_name": "1-HYDROXYBENZO[A]PYRENE", "inchikey": "SFZMXWGXHHIMNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O/c1-2-4-14-11(3-1)9-12-5-6-13-10-17-20(21-17)16-8-7-15(14)18(12)19(13)16/h1-10,17,20H", "smiles": "c1ccc2c(c1)cc1ccc3=CC4C(c5ccc2c1c35)O4"}, {"compound_id": 3213352, "pref_name": "6-AMINO-1-METHYL-5-NITROSOURACIL", "inchikey": "AHOWVSJPUQTRNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N4O3/c1-9-3(6)2(8-12)4(10)7-5(9)11/h6H2,1H3,(H,7,10,11)", "smiles": "Cn1c(=O)[nH]c(=O)c(N=O)c1N"}, {"compound_id": 3427321, "pref_name": "2-CYANO-N-(5,5-DIMETHYL-4,5-DIHYDRO-ISOXAZOL-3-YLMETHYL)-2-[(E)-METHOXYIMINO]-ACETAMIDE ", "inchikey": "ISMUILFZUHWXQF-RIYZIHGNSA-N", "inchi": "InChI=1S/C10H14N4O3/c1-10(2)4-7(13-17-10)6-12-9(15)8(5-11)14-16-3/h4,6H2,1-3H3,(H,12,15)/b14-8+", "smiles": "CO\\N=C(/C#N)\\C(=O)NCC1=NOC(C)(C)C1"}, {"compound_id": 3238828, "pref_name": "PENTYL METHACRYLATE", "inchikey": "GYDSPAVLTMAXHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-4-5-6-7-11-9(10)8(2)3/h2,4-7H2,1,3H3", "smiles": "CCCCCOC(=O)C(=C)C"}, {"compound_id": 2318780, "pref_name": "CIPRALISANT MALEATE", "inchikey": "QIQWRCNAPQJQLL-COALEZEGSA-N", "inchi": "InChI=1S/C14H20N2.C4H4O4/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13;5-3(6)1-2-4(7)8/h9-12H,5,7-8H2,1-3H3,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-;/m1./s1", "smiles": "CC(C)(C)CCC#C[C@@H]1C[C@H]1c1c[nH]cn1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3223306, "pref_name": "ZINC01038198", "inchikey": "RGKIPPTUVGBBQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13BrN4O2S3/c1-8-13(15)9(2)19(18-8)24(20,21)12-5-4-11(23-12)10-6-7-16-14(17-10)22-3/h4-7H,1-3H3", "smiles": "CC1=C(C(=NN1S(=O)(=O)C2=CC=C(S2)C3=NC(=NC=C3)SC)C)Br"}, {"compound_id": 3440283, "pref_name": "[2-(1H-BENZOIMIDAZOL-2-YLSULFANYLMETHYL)PHENYL]METHOXYIMINOACETIC ACID METHYL ESTER", "inchikey": "XBXOSKNVPBEDFQ-LTGZKZEYSA-N", "inchi": "InChI=1S/C18H17N3O3S/c1-23-17(22)16(21-24-2)13-8-4-3-7-12(13)11-25-18-19-14-9-5-6-10-15(14)20-18/h3-10H,11H2,1-2H3,(H,19,20)/b21-16+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CSc2nc3ccccc3[nH]2"}, {"compound_id": 3435619, "pref_name": "(E)-METHYL 2-(2-((3-(3,4-DIMETHYLPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "NAGYZOZLEWLDDB-YYDJUVGSSA-N", "inchi": "InChI=1S/C23H25N3O4/c1-15-10-11-17(12-16(15)2)20-13-21(26(3)24-20)30-14-18-8-6-7-9-19(18)22(25-29-5)23(27)28-4/h6-13H,14H2,1-5H3/b25-22+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(C)c(C)c3"}, {"compound_id": 3261664, "pref_name": "COBALT BIS(2-ETHYLHEXANOATE)", "inchikey": "QAEKNCDIHIGLFI-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H16O2.Co/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2", "smiles": "[Co++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O"}, {"compound_id": 3248639, "pref_name": "6\u00df-FLUORO-16A,17,21-TRIHYDROXYPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 21-ACETATE", "inchikey": "YGJGUDWTWGIYMD-AKSOXMLASA-N", "inchi": "InChI=1/C23H27FO6/c1-12(25)30-11-20(28)23(29)19(27)10-16-14-9-18(24)17-8-13(26)4-6-21(17,2)15(14)5-7-22(16,23)3/h4-6,8,14,16,18-19,27,29H,7,9-11H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C2=CCC4(C)C3CC(O)C4(O)C(=O)COC(=O)C)C"}, {"compound_id": 3433580, "pref_name": "ETHYL 3-(6-CHLORO-5-(1,3-DIOXOISOINDOLIN-2-YL)BENZO[D]THIAZOL-2-YLTHIO)PROPANOATE", "inchikey": "QGJDPAADDPJUTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN2O4S2/c1-2-27-17(24)7-8-28-20-22-14-10-15(13(21)9-16(14)29-20)23-18(25)11-5-3-4-6-12(11)19(23)26/h3-6,9-10H,2,7-8H2,1H3", "smiles": "CCOC(=O)CCSc1nc2cc(N3C(=O)c4ccccc4C3=O)c(Cl)cc2s1"}, {"compound_id": 3224266, "pref_name": "FENTHION OXON", "inchikey": "ZNRZGJAHNMGWQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3", "smiles": "O=P(OC)(OC)Oc1ccc(SC)c(c1)C"}, {"compound_id": 3207261, "pref_name": "3-BROMO-4,5-DIMETHOXYBENZALDEHYDE", "inchikey": "ICVODPFGWCUVJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO3/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-5H,1-2H3", "smiles": "COc1c(OC)c(Br)cc(C=O)c1"}, {"compound_id": 3427885, "pref_name": "1-(2,6-DICHLORO-PHENYL)-2-OXO-5-(3-TRIFLUOROMETHYL-PHENYL)-1,2,3,4-TETRAHYDRO-QUINAZOLINE-7-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "JPMVCHCFHWRPMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Cl2F3N2O3/c1-33-21(31)13-9-15(12-4-2-5-14(8-12)23(26,27)28)16-11-29-22(32)30(19(16)10-13)20-17(24)6-3-7-18(20)25/h2-10H,11H2,1H3,(H,29,32)", "smiles": "COC(=O)c1cc2N(C(=O)NCc2c(c1)c3cccc(c3)C(F)(F)F)c4c(Cl)cccc4Cl"}, {"compound_id": 3227352, "pref_name": "1-HEPTYL-1,2,3,4-TETRAHYDRO-4-METHYLNAPHTHALENE", "inchikey": "SBMIKEMQTOPDTC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28/c1-3-4-5-6-7-10-16-14-13-15(2)17-11-8-9-12-18(16)17/h8-9,11-12,15-16H,3-7,10,13-14H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C(C)CCC2CCCCCCC"}, {"compound_id": 3441756, "pref_name": "(3,4-DICHLOROPHENYL)(HYDROXY)METHYLPHOSPHONIC ACID", "inchikey": "PRYADGLPOUGSHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl2O4P/c8-5-2-1-4(3-6(5)9)7(10)14(11,12)13/h1-3,7,10H,(H2,11,12,13)", "smiles": "OC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O"}, {"compound_id": 3122865, "pref_name": "CEPHARANTHINE", "inchikey": "YVPXVXANRNDGTA-WDYNHAJCSA-N", "inchi": "InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1", "smiles": "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C"}, {"compound_id": 3200944, "pref_name": "3-(2-CHLOROETHYL)QUINAZOLINE-2,4(1H,3H)-DIONE", "inchikey": "HWFSVCPXNLEACG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15)", "smiles": "ClCCn1c(=O)[nH]c2c(cccc2)c1=O"}, {"compound_id": 3443344, "pref_name": "1-[6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(2-NITROPHENYL)THIOUREA", "inchikey": "RKQWUJDBDZXNRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN5O5S/c23-15-10-13-19(12-4-3-7-24-18(12)15)27(8-9-29)11-14(20(13)30)21(31)26-22(34)25-16-5-1-2-6-17(16)28(32)33/h1-7,10-11,29H,8-9H2,(H2,25,26,31,34)", "smiles": "OCCN1C=C(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])C(=O)c3cc(Cl)c4ncccc4c13"}, {"compound_id": 3231845, "pref_name": "3-(OXIRANYLMETHOXY)-2,2-BIS[(OXIRANYLMETHOXY)METHYL]PROPANOL", "inchikey": "VTPXYFSCMLIIFK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O7/c15-7-14(8-16-1-11-4-19-11,9-17-2-12-5-20-12)10-18-3-13-6-21-13/h11-13,15H,1-10H2", "smiles": "OCC(COCC1OC1)(COCC2OC2)COCC3OC3"}, {"compound_id": 2321313, "pref_name": "PYRANTEL", "inchikey": "YSAUAVHXTIETRK-AATRIKPKSA-N", "inchi": "InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+", "smiles": "CN1CCCN=C1/C=C/c1cccs1"}, {"compound_id": 3227090, "pref_name": "DINOSEB METHYL ETHER", "inchikey": "UVYHORVGKZXEMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O5/c1-4-7(2)9-5-8(12(14)15)6-10(13(16)17)11(9)18-3/h5-7H,4H2,1-3H3", "smiles": "CCC(C)c1cc(cc(c1OC)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3437000, "pref_name": "1-ACETYL-3-(4-MORPHOLINOPHENYL)-5-(2-THIENYL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "NLNZGCBPAUKTMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O2S/c1-14(23)22-18(19-3-2-12-25-19)13-17(20-22)15-4-6-16(7-5-15)21-8-10-24-11-9-21/h2-7,12,18H,8-11,13H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2cccs2)c3ccc(cc3)N4CCOCC4"}, {"compound_id": 3242392, "pref_name": "6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "XPHVDOXZJRTIMV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)", "smiles": "O=C(O)C1=CCC2CC1C2(C)C"}, {"compound_id": 3232437, "pref_name": "2-CHLORO-4-(PIPERAZIN-1-YL)PHENOL", "inchikey": "FXECOYYRPDGOQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O/c11-9-7-8(1-2-10(9)14)13-5-3-12-4-6-13/h1-2,7,12,14H,3-6H2", "smiles": "c1cc(c(cc1N1CCNCC1)Cl)O"}, {"compound_id": 3429591, "pref_name": "(+)-PINORESINOL", "inchikey": "HGXBRUKMWQGOIE-NSMLZSOPSA-N", "inchi": "InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1", "smiles": "COc1cc(ccc1O)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c4ccc(O)c(OC)c4"}, {"compound_id": 3245446, "pref_name": "BENZYL GLUCOSINOLATES", "inchikey": "QQGLQYQXUKHWPX-BXLHIMNRSA-N", "inchi": "InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1", "smiles": "C1=CC=C(C=C1)C/C(=NOS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O"}, {"compound_id": 3199682, "pref_name": "2-THIOPHENESULFONAMIDE", "inchikey": "KTFDYVNEGTXQCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H,(H2,5,6,7)", "smiles": "NS(=O)(=O)c1cccs1"}, {"compound_id": 3198169, "pref_name": "DISODIUM 3,3'-[CYCLOHEXYLIDENEBIS[(2-METHOXY-4,1-PHENYLENE)AZO]]BIS(4,6-DIHYDROXYNAPHTHALENE-2-SULPHONATE)", "inchikey": "XUZHXIHNGUZLPL-UHFFFAOYSA-L", "inchi": "InChI=1/C40H36N4O12S2.2Na/c1-55-32-18-24(8-12-30(32)41-43-36-34(57(49,50)51)16-22-6-10-26(45)20-28(22)38(36)47)40(14-4-3-5-15-40)25-9-13-31(33(19-25)56-2)42-44-37-35(58(52,53)54)17-23-7-11-27(46)21-29(23)39(37)48;;/h6-13,16-21,45-48H,3-5,14-15H2,1-2H3,(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=CC(O)=CC2=C(O)C1N=NC3=CC=C(C=C3OC)C4(C5=CC=C(N=NC=6C(O)=C7C=C(O)C=CC7=CC6S(=O)(=O)[O-])C(OC)=C5)CCCCC4"}, {"compound_id": 3241092, "pref_name": "2,4-DIPROPYL-1,3-DIOXOLANE", "inchikey": "BMIAHVTUYOZZGB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-3-5-8-7-10-9(11-8)6-4-2/h8-9H,3-7H2,1-2H3", "smiles": "O1CC(OC1CCC)CCC"}, {"compound_id": 3244117, "pref_name": "2-((2,6-DICHLOROPHENYL)AMINO)BENZALDEHYDE", "inchikey": "MILOIOYXRHLAAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2NO/c14-10-5-3-6-11(15)13(10)16-12-7-2-1-4-9(12)8-17/h1-8,16H", "smiles": "Clc1cccc(Cl)c1Nc1ccccc1C=O"}, {"compound_id": 3228423, "pref_name": "(2S,3S,4S,5R)-6-(2,5-DIOXO-4,4-DIPHENYLIMIDAZOLIDIN-1-YL)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "MFWASOUYXGTTLJ-CLYSKQOPSA-N", "inchi": "InChI=1S/C21H20N2O8/c24-13-14(25)16(18(27)28)31-17(15(13)26)23-19(29)21(22-20(23)30,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-17,24-26H,(H,22,30)(H,27,28)/t13-,14-,15+,16-,17?/m0/s1", "smiles": "c1ccc(cc1)C1(c2ccccc2)C(=O)N(C2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C(=N1)O"}, {"compound_id": 3207785, "pref_name": "N-TRIDECYLNAPHTHALEN-2-AMINE", "inchikey": "VTHLRNWWADIQMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H35N/c1-2-3-4-5-6-7-8-9-10-11-14-19-24-23-18-17-21-15-12-13-16-22(21)20-23/h12-13,15-18,20,24H,2-11,14,19H2,1H3", "smiles": "CCCCCCCCCCCCCNc1ccc2ccccc2c1"}, {"compound_id": 3436911, "pref_name": "1-(2-(4-METHOXYPHENYL)-2-(2-PHENYLHYDRAZONO)ETHYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "QAZBUKVEPZKXJL-DAFNUICNSA-N", "inchi": "InChI=1S/C22H20N4O/c1-27-19-13-11-17(12-14-19)21(25-24-18-7-3-2-4-8-18)15-26-16-23-20-9-5-6-10-22(20)26/h2-14,16,24H,15H2,1H3/b25-21-", "smiles": "COc1ccc(cc1)\\C(=N/Nc2ccccc2)\\Cn3cnc4ccccc34"}, {"compound_id": 3445970, "pref_name": "2-AMINO-N,N-DIMETHYLBENZAMIDE", "inchikey": "DPXIIVXPZPOINE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O/c1-11(2)9(12)7-5-3-4-6-8(7)10/h3-6H,10H2,1-2H3", "smiles": "CN(C)C(=O)c1ccccc1N"}, {"compound_id": 3259189, "pref_name": "N-[3-(TRIFLUOROMETHYL)PHENYL]PYRIDIN-2-AMINE", "inchikey": "REUSIJSELXIDND-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F3N2/c13-12(14,15)9-4-3-5-10(8-9)17-11-6-1-2-7-16-11/h1-8H,(H,16,17)", "smiles": "FC(F)(c1cc(Nc2ncccc2)ccc1)F"}, {"compound_id": 3233752, "pref_name": "5-[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AZO]-2,6-BIS[(2-METHOXYETHYL)AMINO]-4-METHYLNICOTINONITRILE", "inchikey": "YYXXGEUJUGIQRT-UHFFFAOYSA-N", "inchi": "InChI=1/C27H26N6O4/c1-16-20(15-28)26(29-11-13-36-2)31-27(30-12-14-37-3)23(16)33-32-21-10-6-9-19-22(21)25(35)18-8-5-4-7-17(18)24(19)34/h4-10H,11-14H2,1-3H3,(H2,29,30,31)", "smiles": "N#CC1=C(N=C(NCCOC)C(N=NC2=CC=CC=3C(=O)C=4C=CC=CC4C(=O)C23)=C1C)NCCOC"}, {"compound_id": 3233670, "pref_name": "9H-PYRIDO(3,4-B)INDOLE, MONOHYDROCHLORIDE", "inchikey": "NEECSQBLLQEFLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2.ClH/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;/h1-7,13H;1H", "smiles": "Cl.N1C2=CC=CC=C2C2=C1C=NC=C2"}, {"compound_id": 3228978, "pref_name": "ETHANESULFONIC ACID, 2,2-(HYDROXYIMINO)BIS-, SODIUM SALT (1:2)", "inchikey": "JIJSGQYJSRWCLG-UHFFFAOYSA-L", "inchi": "InChI=1S/C4H11NO7S2.2Na/c6-5(1-3-13(7,8)9)2-4-14(10,11)12;;/h6H,1-4H2,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].ON(CCS([O-])(=O)=O)CCS([O-])(=O)=O"}, {"compound_id": 3259900, "pref_name": "4-BROMO-2-FLUOROBENZYLAMINE HYDROCHLORIDE", "inchikey": "RLTFBWCBGIZCDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2", "smiles": "[NH3+]Cc1ccc(Br)cc1F"}, {"compound_id": 2125282, "pref_name": "SOLRIAMFETOL", "inchikey": "UCTRAOBQFUDCSR-SECBINFHSA-N", "inchi": "InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1", "smiles": "NC(=O)OC[C@H](N)Cc1ccccc1"}, {"compound_id": 3231893, "pref_name": "1-(OCTAHYDRO-3,8,8-TRIMETHYL-2-NAPHTHYL)PROPAN-1-ONE", "inchikey": "MVHVQIVFVLTBFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-5-15(17)13-10-14-12(9-11(13)2)7-6-8-16(14,3)4/h6-7,11-14H,5,8-10H2,1-4H3", "smiles": "CCC(=O)C1CC2C(CC1C)C=CCC2(C)C"}, {"compound_id": 3202800, "pref_name": "5-METHYLISOXAZOLE-3-CARBONYL CHLORIDE", "inchikey": "XMVNMWDLOGSUSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClNO2/c1-3-2-4(5(6)8)7-9-3/h2H,1H3", "smiles": "Cc1cc(no1)C(=O)Cl"}, {"compound_id": 3194042, "pref_name": "2,5,8,11-TETRAAZATRIDECANAMIDE, 13-AMINO-N-[2-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]-", "inchikey": "CJHLBUPFEOHCOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H44N10O/c18-1-3-20-5-7-22-9-11-24-13-15-26-17(28)27-16-14-25-12-10-23-8-6-21-4-2-19/h20-25H,1-16,18-19H2,(H2,26,27,28)", "smiles": "NCCNCCNCCNCCNC(=O)NCCNCCNCCNCCN"}, {"compound_id": 3261589, "pref_name": "4-NITROBENZALDEHYDE", "inchikey": "BXRFQSNOROATLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H", "smiles": "[O-][N+](=O)c1ccc(C=O)cc1"}, {"compound_id": 3442705, "pref_name": "4-(5'-METHYL-2'-PHENYL-1H-INDOL-3'-YL)-6-HYDRAZINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-AMINE", "inchikey": "UKXQDAUNVKLETP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N8/c1-10-7-8-13-12(9-10)14(16(23-13)11-5-3-2-4-6-11)17-15-18(21)27-28-19(15)25-20(24-17)26-22/h2-9,23H,22H2,1H3,(H4,21,24,25,26,27,28)", "smiles": "Cc1ccc2[nH]c(c3ccccc3)c(c4nc(NN)nc5[nH]nc(N)c45)c2c1"}, {"compound_id": 3217118, "pref_name": "EPIPREGNANOLONE", "inchikey": "AURFZBICLPNKBZ-GRWISUQFSA-N", "inchi": "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3257524, "pref_name": "SODIUM 4-[3-(4-CHLOROPHENYL)-4,5-DIHYDRO-5-PHENYL-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "UTJLWJQDJWWHIB-UHFFFAOYSA-M", "inchi": "InChI=1/C21H17ClN2O3S.Na/c22-17-8-6-15(7-9-17)20-14-21(16-4-2-1-3-5-16)24(23-20)18-10-12-19(13-11-18)28(25,26)27;/h1-13,21H,14H2,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(C=C1)N2N=C(C=3C=CC(Cl)=CC3)CC2C=4C=CC=CC4"}, {"compound_id": 3440900, "pref_name": "2-AMINO-4-BUTYL-7,7-DIMETHYL-7,8-DIHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "XBGWNXVJTNMJRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O/c1-4-5-6-9-12-10(17-13(15)16-9)7-14(2,3)8-11(12)18/h4-8H2,1-3H3,(H2,15,16,17)", "smiles": "CCCCc1nc(N)nc2CC(C)(C)CC(=O)c12"}, {"compound_id": 3217098, "pref_name": "5-METHYL-N-(2-(4-SULFAMOYLPHENYL)ETHYL)PYRAZINE-2-CARBOXAMIDE", "inchikey": "IMEZLHZLIANIAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O3S/c1-10-8-18-13(9-17-10)14(19)16-7-6-11-2-4-12(5-3-11)22(15,20)21/h2-5,8-9H,6-7H2,1H3,(H,16,19)(H2,15,20,21)", "smiles": "Cc1ncc(nc1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N"}, {"compound_id": 3216675, "pref_name": "1-(2-ETHYLHEXYL)-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "XPZDQTNHPYEIQQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22N2O2/c1-4-6-7-12(5-2)10-17-14(18)8-11(3)13(9-16)15(17)19/h8,12,18H,4-7,10H2,1-3H3", "smiles": "N#CC=1C(=O)N(C(O)=CC1C)CC(CC)CCCC"}, {"compound_id": 3259199, "pref_name": "TETRAKIS(2-ETHOXYETHYL) ORTHOSILICATE", "inchikey": "OTTUQUOINFJTBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H36O8Si/c1-5-17-9-13-21-25(22-14-10-18-6-2,23-15-11-19-7-3)24-16-12-20-8-4/h5-16H2,1-4H3", "smiles": "O(CC)CCO[Si](OCCOCC)(OCCOCC)OCCOCC"}, {"compound_id": 3206147, "pref_name": "BENZO[RST]PHENANTHRO[10,1,2-CDE]PENTAPHENE-9,18-DIONE, 6,15-DIMETHOXY-", "inchikey": "QAYWRCZPILDEGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C36H20O4/c1-39-27-15-25-17-7-3-5-9-19(17)35(37)23-14-12-22-32-28(40-2)16-26-18-8-4-6-10-20(18)36(38)24-13-11-21(34(32)30(24)26)31(27)33(22)29(23)25/h3-16H,1-2H3", "smiles": "O=C1C=2C=CC=CC2C=3C=C(OC)C=4C=5C=CC=6C(=O)C=7C=CC=CC7C8=CC(OC)=C(C9=CC=C1C3C94)C5C68"}, {"compound_id": 3196854, "pref_name": "TETRASODIUM 5-(ACETYLAMINO)-3-[[4-[[3,5-DIMETHYL-4-[(8-SULPHONATO-2-NAPHTHYL)AZO]PHENYL]AZO]-2-ETHOXY-6-SULPHONATO-1-NAPHTHYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "UNRFTGAEECGZGJ-UHFFFAOYSA-J", "inchi": "InChI=1/C42H35N7O15S4.4Na/c1-5-64-35-20-33(46-45-27-13-21(2)39(22(3)14-27)47-44-26-10-9-24-7-6-8-36(31(24)17-26)67(58,59)60)32-18-28(65(52,53)54)11-12-30(32)40(35)48-49-41-37(68(61,62)63)16-25-15-29(66(55,56)57)19-34(43-23(4)50)38(25)42(41)51;;;;/h6-20,51H,5H2,1-4H3,(H,43,50)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C(OCC)=CC(N=NC=4C=C(C(N=NC5=CC=C6C=CC=C(C6=C5)S(=O)(=O)[O-])=C(C4)C)C)=C7C=C(C=CC37)S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C"}, {"compound_id": 3231732, "pref_name": "N-ACETYLGALACTOSAMINE 4,6-BISULFATE", "inchikey": "JDJXXRJSUJZYDJ-OSMVPFSASA-N", "inchi": "InChI=1S/C8H15NO12S2/c1-4(11)9-5(2-10)7(13)8(21-23(17,18)19)6(12)3-20-22(14,15)16/h2,5-8,12-13H,3H2,1H3,(H,9,11)(H,14,15,16)(H,17,18,19)/t5-,6+,7+,8-/m0/s1", "smiles": "CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O)CO[S](O)(=O)=O"}, {"compound_id": 3239990, "pref_name": "1,2-DICHLORO-1-FLUOROETHYLENE", "inchikey": "LWDGFGTYBDRKHU-UPHRSURJSA-N", "inchi": "InChI=1/C2HCl2F/c3-1-2(4)5/h1H", "smiles": "FC(Cl)=CCl"}, {"compound_id": 3429515, "pref_name": "[(1S)-5-{3-[4-(4-ETHOXY-5-METHYL-1,3-THIAZOL-2-YL)-2-PROPYLPHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "XFEBTJLTAZGGPY-NRFANRHFSA-N", "inchi": "InChI=1S/C29H35NO5S/c1-4-7-22-16-23(29-30-28(33-5-2)19(3)36-29)10-13-26(22)35-15-6-14-34-24-11-12-25-20(17-24)8-9-21(25)18-27(31)32/h10-13,16-17,21H,4-9,14-15,18H2,1-3H3,(H,31,32)/t21-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(OCC)c(C)s4"}, {"compound_id": 3250762, "pref_name": "AU 8001", "inchikey": "FILYHFFLMZBUSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O4/c1-15-4-6-17(7-5-15)23(28)21-13-10-19(25(21)3)14-22(27)29-20-11-8-18(9-12-20)24-16(2)26/h4-13H,14H2,1-3H3,(H,24,26)", "smiles": "Cn1c(CC(=O)Oc2ccc(NC(=O)C)cc2)ccc1C(=O)c1ccc(C)cc1"}, {"compound_id": 2127931, "pref_name": "PROPIVERINE", "inchikey": "QPCVHQBVMYCJOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3", "smiles": "CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3220215, "pref_name": "4',5,7-TRIHYDROXY-3'-METHOXYFLAVONE", "inchikey": "SCZVLDHREVKTSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3", "smiles": "COc1c(O)ccc(c1)c1cc(=O)c2c(o1)cc(O)cc2O"}, {"compound_id": 2125036, "pref_name": "PRALATREXATE", "inchikey": "OGSBUKJUDHAQEA-WMCAAGNKSA-N", "inchi": "InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1", "smiles": "C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1"}, {"compound_id": 3205116, "pref_name": "PHENOL, 3-CHLORO-4-METHYL-", "inchikey": "VQZRLBWPEHFGCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3", "smiles": "Cc1ccc(O)cc1Cl"}, {"compound_id": 3438299, "pref_name": "7-CHLORO-3-(1-(4-HYDROXYPHENYL)ETHYLIDENEAMINO)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "XJEOFPXLMJRMDX-AFUMVMLFSA-N", "inchi": "InChI=1S/C22H16ClN3O2/c1-14(15-7-10-18(27)11-8-15)25-26-21(16-5-3-2-4-6-16)24-20-13-17(23)9-12-19(20)22(26)28/h2-13,27H,1H3/b25-14+", "smiles": "C\\C(=N/N1C(=O)c2ccc(Cl)cc2N=C1c3ccccc3)\\c4ccc(O)cc4"}, {"compound_id": 3192952, "pref_name": "CARBOXYFENITROTHION", "inchikey": "VQQKSYZYVZFNSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10NO7PS/c1-15-18(19,16-2)17-6-3-4-8(10(13)14)7(5-6)9(11)12/h3-5H,1-2H3,(H,11,12)", "smiles": "COP(=S)(OC)Oc1ccc(c(c1)C(O)=O)[N+]([O-])=O"}, {"compound_id": 3429250, "pref_name": "7-BENZYLOXYL-4,5-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]QUINOLINE ", "inchikey": "OBQQUSIDALXHDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O/c1-2-4-13(5-3-1)11-21-15-7-8-16-14(10-15)6-9-17-19-18-12-20(16)17/h1-5,7-8,10,12H,6,9,11H2", "smiles": "C(Oc1ccc2c(CCc3nncn23)c1)c4ccccc4"}, {"compound_id": 3244212, "pref_name": "DIETHYLENE GLYCOL ABIETATE", "inchikey": "PXVVQEJCUSSVKQ-XWVZOOPGSA-N", "inchi": "InChI=1S/C24H38O4/c1-17(2)18-6-8-20-19(16-18)7-9-21-23(20,3)10-5-11-24(21,4)22(26)28-15-14-27-13-12-25/h7,16-17,20-21,25H,5-6,8-15H2,1-4H3/t20-,21+,23+,24+/m0/s1", "smiles": "CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OCCOCCO)[C@H]2CC1"}, {"compound_id": 3444363, "pref_name": "N-[3-CHLORO-2-(2-HYDROXY-PHENYL)-4-OXOAZETIDIN-1YL]ISONICOTINAMIDE", "inchikey": "ORYBEPNLTKQSOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O3/c16-12-13(10-3-1-2-4-11(10)20)19(15(12)22)18-14(21)9-5-7-17-8-6-9/h1-8,12-13,20H,(H,18,21)", "smiles": "Oc1ccccc1C2C(Cl)C(=O)N2NC(=O)c3ccncc3"}, {"compound_id": 3200955, "pref_name": "1H-BENZIMIDAZOL-5-AMINE, 2-(4-AMINOPHENYL)-", "inchikey": "XAFOTXWPFVZQAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2,(H,16,17)", "smiles": "Nc1ccc(cc1)c1nc2c([nH]1)cc(N)cc2"}, {"compound_id": 3239451, "pref_name": "4-(DIMETHOXYMETHYL)-1-(4-METHYLPENTYL)CYCLOHEXENE", "inchikey": "WMFBFSHKNMJVFB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-12(2)6-5-7-13-8-10-14(11-9-13)15(16-3)17-4/h8,12,14-15H,5-7,9-11H2,1-4H3", "smiles": "O(C)C(OC)C1CC=C(CCCC(C)C)CC1"}, {"compound_id": 3458271, "pref_name": "2-(3-HYDROXY-4-METHOXYBENZYLIDENE)-N-[3-(PYRIDIN-4-YL)-5-SULFANYL-4H-1,2,4-TRIAZOL-4-YL]HYDRAZINE CARBOTHIOAMIDE", "inchikey": "FORBMCAKUWUCNQ-GIJQJNRQSA-N", "inchi": "InChI=1S/C16H15N7O2S2/c1-25-13-3-2-10(8-12(13)24)9-18-20-15(26)22-23-14(19-21-16(23)27)11-4-6-17-7-5-11/h2-9,24H,1H3,(H,21,27)(H2,20,22,26)/b18-9+", "smiles": "COc1ccc(\\C=N\\NC(=S)Nn2c(S)nnc2c3ccncc3)cc1O"}, {"compound_id": 3454229, "pref_name": "N-TERT-BUTYL-N'-HEXANOYL-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "QEVLRKKDPFKKNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30N2O2/c1-7-8-9-10-17(22)20-21(19(4,5)6)18(23)16-12-14(2)11-15(3)13-16/h11-13H,7-10H2,1-6H3,(H,20,22)", "smiles": "CCCCCC(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C"}, {"compound_id": 3448805, "pref_name": "1-BENZYL-3-(1-HYDROXYHEPTYL)PIPERIDIN-2-ONE", "inchikey": "HQUIQLAQIKGHII-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO2/c1-2-3-4-8-13-18(21)17-12-9-14-20(19(17)22)15-16-10-6-5-7-11-16/h5-7,10-11,17-18,21H,2-4,8-9,12-15H2,1H3", "smiles": "CCCCCCC(O)C1CCCN(Cc2ccccc2)C1=O"}, {"compound_id": 2318904, "pref_name": "ACESULFAME", "inchikey": "YGCFIWIQZPHFLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)", "smiles": "CC1=CC(=O)NS(=O)(=O)O1"}, {"compound_id": 3259196, "pref_name": "1-AMINO-4-[(4-METHYLPHENYL)AMINO]-2-(PHENYLSULPHONYL)ANTHRAQUINONE", "inchikey": "HGEORFVMRAZOSF-UHFFFAOYSA-N", "inchi": "InChI=1/C27H20N2O4S/c1-16-11-13-17(14-12-16)29-21-15-22(34(32,33)18-7-3-2-4-8-18)25(28)24-23(21)26(30)19-9-5-6-10-20(19)27(24)31/h2-15,29H,28H2,1H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)C=4C=CC=CC4)NC5=CC=C(C=C5)C"}, {"compound_id": 3221062, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(4-CHLORO-2-METHYLPHENYL)-3-HYDROXY-", "inchikey": "PSRNXESQSJEQMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClNO2/c1-11-8-14(19)6-7-16(11)20-18(22)15-9-12-4-2-3-5-13(12)10-17(15)21/h2-10,21H,1H3,(H,20,22)", "smiles": "Cc1c(NC(=O)c2c(O)cc3ccccc3c2)ccc(Cl)c1"}, {"compound_id": 3195295, "pref_name": "2-BENZYLIDENECYCLOHEXAN-1-ONE", "inchikey": "VCDPHYIZVFJQCD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2", "smiles": "O=C1C(=CC=2C=CC=CC2)CCCC1"}, {"compound_id": 3199387, "pref_name": "N,N-BIS(2-HYDROXYETHYL)DODECANAMIDE", "inchikey": "AOMUHOFOVNGZAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3", "smiles": "CCCCCCCCCCCC(=O)N(CCO)CCO"}, {"compound_id": 3456864, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-3-FLUOROBENZOIC ACID", "inchikey": "TWONUWVDDKFBGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11FN2O5/c1-19-9-6-10(20-2)16-13(15-9)21-11-7(12(17)18)4-3-5-8(11)14/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2c(F)cccc2C(=O)O)n1"}, {"compound_id": 3429754, "pref_name": "1-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)PIPERIDIN-4-OL ", "inchikey": "KGIIBFMVNOITPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21BrClNO2/c20-16-3-6-19(24-13-14-1-4-17(21)5-2-14)15(11-16)12-22-9-7-18(23)8-10-22/h1-6,11,18,23H,7-10,12-13H2", "smiles": "OC1CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1"}, {"compound_id": 3238421, "pref_name": "PINOXADEN", "inchikey": "MGOHCFMYLBAPRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3", "smiles": "CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC"}, {"compound_id": 3233944, "pref_name": "9,10-DIHYDRO-8-NITRO-9,10-DIOXOANTHRACENE-1-SULPHONIC ACID", "inchikey": "VGIVZECXTZAEHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7NO7S/c16-13-7-3-1-5-9(15(18)19)11(7)14(17)12-8(13)4-2-6-10(12)23(20,21)22/h1-6H,(H,20,21,22)", "smiles": "OS(=O)(=O)c1cccc2c1C(=O)c1c(cccc1[N+](=O)[O-])C2=O"}, {"compound_id": 3203506, "pref_name": "CITRAMALIC ACID", "inchikey": "XFTRTWQBIOMVPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)", "smiles": "CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 2323613, "pref_name": ".ALPHA.-R-LIPOIC ACID CHOLINE ESTER CHLORIDE", "inchikey": "QMADNKDMPGZUKN-UTONKHPSSA-M", "inchi": "InChI=1S/C13H26NO2S2.ClH/c1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12;/h12H,4-11H2,1-3H3;1H/q+1;/p-1/t12-;/m1./s1", "smiles": "C[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1.[Cl-]"}, {"compound_id": 3240595, "pref_name": "3-CHLORO-4-(MORPHOLINO)BENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "OHQOJCAEFMMUFB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11ClN3O.BF4/c11-9-7-8(13-12)1-2-10(9)14-3-5-15-6-4-14;2-1(3,4)5/h1-2,7H,3-6H2;/q+1;-1", "smiles": "F[B-](F)(F)F.Clc1cc(ccc1N2CCOCC2)[N+]#N"}, {"compound_id": 3454012, "pref_name": "(R)-ISOPROPYL 2-(4-(5-CHLORO-3-FLUOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "CCUXAFJOPOJSKZ-LLVKDONJSA-N", "inchi": "InChI=1S/C17H17ClFNO4/c1-10(2)22-17(21)11(3)23-13-4-6-14(7-5-13)24-16-15(19)8-12(18)9-20-16/h4-11H,1-3H3/t11-/m1/s1", "smiles": "CC(C)OC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1"}, {"compound_id": 3454855, "pref_name": "4-BUTYL-N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "LSAQXGKWPIAKSA-XUTLUUPISA-N", "inchi": "InChI=1S/C19H20ClN3S/c1-3-4-5-14-6-12-17(13-7-14)21-19-22-18(23(2)24-19)15-8-10-16(20)11-9-15/h6-13H,3-5H2,1-2H3/b21-19+", "smiles": "CCCCc1ccc(cc1)\\N=C/2\\SN(C)C(=N2)c3ccc(Cl)cc3"}, {"compound_id": 3221516, "pref_name": "O,O'-(5-OXO-1,3-DIOXOLAN-4-YLIDENE)BIS(METHYLENECARBONYL)DI(SALICYLIC ACID)", "inchikey": "MZRMRMTUUHHONC-UHFFFAOYSA-N", "inchi": "InChI=1/C21H16O11/c22-16(31-14-7-3-1-5-12(14)18(24)25)9-21(20(28)29-11-30-21)10-17(23)32-15-8-4-2-6-13(15)19(26)27/h1-8H,9-11H2,(H,24,25)(H,26,27)", "smiles": "O=C(O)C=1C=CC=CC1OC(=O)CC2(OCOC2=O)CC(=O)OC=3C=CC=CC3C(=O)O"}, {"compound_id": 3234742, "pref_name": "CHLORO-1,1,1-TRIFLUOROETHANE", "inchikey": "CYXIKYKBLDZZNW-UHFFFAOYSA-N", "inchi": "InChI=1/C2H2ClF3/c3-1-2(4,5)6/h1H2", "smiles": "FC(F)(F)CCl"}, {"compound_id": 3443085, "pref_name": "2-[(4-METHYLENE-5-OXO-2-(4-PHENYLPHENYL)TETRAHYDROFURAN-2-YL)METHYL]-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "XCKBRBKXAREXGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O4/c1-14-11-21(28-19(14)26,13-24-20(27)23-18(25)12-22-24)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,12H,1,11,13H2,(H,23,25,27)", "smiles": "C=C1CC(CN2N=CC(=O)NC2=O)(OC1=O)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3458177, "pref_name": "4-ACETAMIDOPHENYL-2-[{2-(NITROOXY)ETHYL}(4-SULPHAMOYLPHENYL)AMINO]BENZOATE", "inchikey": "GJDAENKUCRPWCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4O8S/c1-16(28)25-17-6-10-19(11-7-17)35-23(29)21-4-2-3-5-22(21)26(14-15-34-27(30)31)18-8-12-20(13-9-18)36(24,32)33/h2-13H,14-15H2,1H3,(H,25,28)(H2,24,32,33)", "smiles": "CC(=O)Nc1ccc(OC(=O)c2ccccc2N(CCO[N+](=O)[O-])c3ccc(cc3)S(=O)(=O)N)cc1"}, {"compound_id": 3250273, "pref_name": "1-TETRACOSANOL", "inchikey": "TYWMIZZBOVGFOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h25H,2-24H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCO"}, {"compound_id": 3444388, "pref_name": "(1R,3S,4S)-3,5-BIS(3-(3,4-DIHYDROXYPHENYL)ACRYLOYLOXY)-1,4-DIHYDROXYCYCLOHEXANECARBOXYLIC ACID", "inchikey": "KRZBCHWVBQOTNZ-NZACTKQZSA-N", "inchi": "InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20?,23+,25-/m0/s1", "smiles": "O[C@@H]1[C@H](C[C@](O)(CC1OC(=O)\\C=C\\c2ccc(O)c(O)c2)C(=O)O)OC(=O)\\C=C\\c3ccc(O)c(O)c3"}, {"compound_id": 3440141, "pref_name": "N-(3-METHOXYPHENYL)-2-(3-(3-METHOXYPHENYL)PROPANOYL)HYDRAZINECARBOXAMIDE", "inchikey": "OBWMXDHPZMJIFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O4/c1-24-15-7-3-5-13(11-15)9-10-17(22)20-21-18(23)19-14-6-4-8-16(12-14)25-2/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)(H2,19,21,23)", "smiles": "COc1cccc(CCC(=O)NNC(=O)Nc2cccc(OC)c2)c1"}, {"compound_id": 3448282, "pref_name": "2-(3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-5-ETHYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "HTHLGUSLMVMFTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4OS/c1-4-7-6-8(14(3)13-7)9-11-12-10(15-9)16-5-2/h6H,4-5H2,1-3H3", "smiles": "CCSc1oc(nn1)c2cc(CC)nn2C"}, {"compound_id": 3441346, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-PHENYL-1,3,4-OXADIAZOL-2-YL)METHYLTHIO)PYRIDAZIN-3(2H)-ONE", "inchikey": "VQWNCKFOMFICDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN4O2S/c1-17(2,3)22-16(23)14(18)12(9-19-22)25-10-13-20-21-15(24-13)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2oc(nn2)c3ccccc3"}, {"compound_id": 2321912, "pref_name": "PENBUTOLOL", "inchikey": "KQXKVJAGOJTNJS-HNNXBMFYSA-N", "inchi": "InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1", "smiles": "CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1"}, {"compound_id": 3230253, "pref_name": "BENZALDEHYDE, P-PHENYLTHIO-", "inchikey": "VDNBWBPUFMZCEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H", "smiles": "O=Cc1ccc(Sc2ccccc2)cc1"}, {"compound_id": 3205753, "pref_name": "DISODIUM 2-[[[2-CARBOXYLATOPHENYL]AMINO]SULPHONYL]-5-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL]AZO]BENZOATE", "inchikey": "LZUZAWMLZRSQGJ-UHFFFAOYSA-L", "inchi": "InChI=1/C24H19N5O7S.2Na/c1-14-21(22(30)29(27-14)16-7-3-2-4-8-16)26-25-15-11-12-20(18(13-15)24(33)34)37(35,36)28-19-10-6-5-9-17(19)23(31)32;;/h2-13,21,28H,1H3,(H,31,32)(H,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C=1C=CC=CC1NS(=O)(=O)C2=CC=C(N=NC3C(=O)N(N=C3C)C=4C=CC=CC4)C=C2C(=O)[O-]"}, {"compound_id": 3444617, "pref_name": "(Z)-1-(4-AMINO-2-BUTENYL)-5-METHYLCYTOSINE", "inchikey": "BUHCOYARYJTIJC-IHWYPQMZSA-N", "inchi": "InChI=1S/C9H14N4O/c1-7-6-13(5-3-2-4-10)9(14)12-8(7)11/h2-3,6H,4-5,10H2,1H3,(H2,11,12,14)/b3-2-", "smiles": "CC1=CN(C\\C=C/CN)C(=O)N=C1N"}, {"compound_id": 3455940, "pref_name": "({6-[CHLORO(DIFLUORO)METHYL]PYRIDIN-3-YL}METHYL)(METHYL)OXIDO-LAMBDA~4~-SULFANYLIDENECYANAMIDE", "inchikey": "SPYUPRUPIRGMCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClF2N3OS/c1-17(16,15-6-13)5-7-2-3-8(14-4-7)9(10,11)12/h2-4H,5H2,1H3", "smiles": "CS(=O)(=NC#N)Cc1ccc(nc1)C(F)(F)Cl"}, {"compound_id": 3442418, "pref_name": "UNDEC-D-DIBOA", "inchikey": "XROLASWYYQHEIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO4/c1-2-3-4-5-6-7-8-9-14-19(22)24-20-16-12-10-11-13-17(16)23-15-18(20)21/h10-13H,2-9,14-15H2,1H3", "smiles": "CCCCCCCCCCC(=O)ON1C(=O)COc2ccccc12"}, {"compound_id": 3432752, "pref_name": "6',7'-EPOXYBERGAMOTTIN", "inchikey": "OOKSPQLCQUBEKU-MDWZMJQESA-N", "inchi": "InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8+", "smiles": "C\\C(=C/COc1c2C=CC(=O)Oc2cc3occc13)\\CCC4OC4(C)C"}, {"compound_id": 3199079, "pref_name": "DECARBOFURAN", "inchikey": "JTBBRGSSVACAJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-7-6-8-4-3-5-9(10(8)14-7)15-11(13)12-2/h3-5,7H,6H2,1-2H3,(H,12,13)", "smiles": "CNC(=O)OC1=CC=CC2=C1OC(C)C2;CNC(=O)Oc1cccc2CC(C)Oc12"}, {"compound_id": 3244482, "pref_name": "3-CYCLOPENTENE-1-ACETIC ACID, 2,2,3-TRIMETHYL-, ETHYL ESTER", "inchikey": "RPDFFQYGAMUWKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-5-14-11(13)8-10-7-6-9(2)12(10,3)4/h6,10H,5,7-8H2,1-4H3/t10-/m0/s1", "smiles": "CCOC(=O)C[C@@H]1CC=C(C)C1(C)C"}, {"compound_id": 3204676, "pref_name": "3-[3-[3-(5-HYDROXY-5,6,7,8-TETRAHYDRO-1,8-NAPHTHYRIDIN-2-YL)PROPYL]-2-OXOIMIDAZOLIDIN-1-YL]-3-(6-OXO-1H-PYRIDIN-3-YL)PROPANOIC ACID", "inchikey": "IKASYDCFWNCNOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N5O5/c28-18-7-8-23-21-16(18)5-4-15(25-21)2-1-9-26-10-11-27(22(26)32)17(12-20(30)31)14-3-6-19(29)24-13-14/h3-6,13,17-18,28H,1-2,7-12H2,(H,23,25)(H,24,29)(H,30,31)", "smiles": "C(Cc1ccc2C(CCNc2n1)O)CN1CCN(C(CC(=O)O)c2ccc(nc2)O)C1=O"}, {"compound_id": 3230228, "pref_name": "1,1,1,3,5,5,5-HEPTAMETHYLTRISILOXANE", "inchikey": "QNWOFLWXQGHSRH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H22O2Si3/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,1-7H3", "smiles": "O([SiH](O[Si](C)(C)C)C)[Si](C)(C)C"}, {"compound_id": 3198573, "pref_name": "O-CYMEN-5Y-OL", "inchikey": "IJALWSVNUBBQRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3", "smiles": "CC(C)c1ccc(O)cc1C"}, {"compound_id": 3235410, "pref_name": "8-AMINO-1-[(5-CHLORO-2-HYDROXYPHENYL)AZO]-2-NAPHTHOL", "inchikey": "MODDSRRCELJUHE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12ClN3O2/c17-10-5-7-13(21)12(8-10)19-20-16-14(22)6-4-9-2-1-3-11(18)15(9)16/h1-8,21-22H,18H2", "smiles": "ClC1=CC=C(O)C(N=NC2=C(O)C=CC=3C=CC=C(N)C32)=C1"}, {"compound_id": 3248018, "pref_name": "ETHYLPHOSPHONIC ACID", "inchikey": "GATNOFPXSDHULC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)", "smiles": "CCP(=O)([O-])[O-]"}, {"compound_id": 2321415, "pref_name": "BACAMPICILLIN", "inchikey": "PFOLLRNADZZWEX-FFGRCDKISA-N", "inchi": "InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1", "smiles": "CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C"}, {"compound_id": 3448772, "pref_name": "N-(4-CHLOROPHENYL)-4-(2,6-DICHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "ZXBGBCVXFDJDNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl3N2S/c16-9-4-6-10(7-5-9)19-15-20-13(8-21-15)14-11(17)2-1-3-12(14)18/h1-8H,(H,19,20)", "smiles": "Clc1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3228237, "pref_name": "4-METHYLPENT-3-EN-2-ONE", "inchikey": "SHOJXDKTYKFBRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3", "smiles": "CC(C)=CC(C)=O"}, {"compound_id": 3202371, "pref_name": "BENZENEACETIC ACID, .ALPHA.-OXO-, METHYL ESTER", "inchikey": "YLHXLHGIAMFFBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "COC(=O)C(=O)c1ccccc1"}, {"compound_id": 3196767, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, HEXYL OCTYL ESTER", "inchikey": "LZCTXAGBGKLUBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34O4/c1-3-5-7-9-10-14-18-26-22(24)20-16-12-11-15-19(20)21(23)25-17-13-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3", "smiles": "CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC"}, {"compound_id": 3441274, "pref_name": "ETHYL 2-(2-CHLORO-5-(1,3-DIOXO-1H-ISOINDOL-2(3H,3AH,4H,5H,6H,7H,7AH)-YL)-4-FLUOROPHENOXY)ACETATE", "inchikey": "SFRFSTUEZLYBAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClFNO5/c1-2-25-16(22)9-26-15-8-14(13(20)7-12(15)19)21-17(23)10-5-3-4-6-11(10)18(21)24/h7-8,10-11H,2-6,9H2,1H3", "smiles": "CCOC(=O)COc1cc(N2C(=O)C3CCCCC3C2=O)c(F)cc1Cl"}, {"compound_id": 3431939, "pref_name": "SID26754438 ", "inchikey": "MCMNCKMDUDICKW-VMPITWQZSA-N", "inchi": "InChI=1S/C13H10O2S/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9,14H/b8-5+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2cccs2)cc1"}, {"compound_id": 3254022, "pref_name": "TRISODIUM 3-[[4-[[4-[(4-AMINOPHENYL)AZO]-6-SULPHONATONAPHTHYL]AZO]-6-SULPHONATONAPHTHYL]AZO]-4-HYDROXYNAPHTHALENE-1-SULPHONATE", "inchikey": "NBAONFGKBCDXQW-UHFFFAOYSA-K", "inchi": "InChI=1/C36H25N7O10S3.3Na/c37-20-5-7-21(8-6-20)38-39-32-15-13-30(24-11-9-22(17-28(24)32)54(45,46)47)40-42-33-16-14-31(25-12-10-23(18-29(25)33)55(48,49)50)41-43-34-19-35(56(51,52)53)26-3-1-2-4-27(26)36(34)44;;;/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(N=NC=4C=C(C=5C=CC=CC5C4O)S(=O)(=O)[O-])C=6C=CC(=CC36)S(=O)(=O)[O-])=CC=C(N=NC7=CC=C(N)C=C7)C2C1"}, {"compound_id": 3207410, "pref_name": "4,4-DIMETHOXYBUTAN-2-OL", "inchikey": "QBOIGWDDFIREJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O3/c1-5(7)4-6(8-2)9-3/h5-7H,4H2,1-3H3", "smiles": "OC(C)CC(OC)OC"}, {"compound_id": 3205464, "pref_name": "2-METHYL-1H-IMIDAZOLE-4-CARBODITHIOIC ACID", "inchikey": "IZYGCWIXHKMALW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2S2/c1-3-6-2-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)", "smiles": "Cc1ncc([nH]1)C(=S)S"}, {"compound_id": 3459402, "pref_name": "4-(4-(4-AMINO-2-METHYLQUINOLIN-6-YLAMINO)-6-(METHYLTHIO)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE", "inchikey": "TWECDJVDDORTKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N8S/c1-12-9-17(23)16-10-15(7-8-18(16)24-12)26-20-27-19(28-21(29-20)30-2)25-14-5-3-13(11-22)4-6-14/h3-10H,1-2H3,(H2,23,24)(H2,25,26,27,28,29)", "smiles": "CSc1nc(Nc2ccc(cc2)C#N)nc(Nc3ccc4nc(C)cc(N)c4c3)n1"}, {"compound_id": 2321253, "pref_name": "POTASSIUM PHOSPHATE, MONOBASIC", "inchikey": "GNSKLFRGEWLPPA-UHFFFAOYSA-M", "inchi": "InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1", "smiles": "O=P([O-])(O)O.[K+]"}, {"compound_id": 3260822, "pref_name": "9,10-ANTHRACENEDIONE, 1,3-DIHYDROXY-", "inchikey": "WPWWKBNOXTZDQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H", "smiles": "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 3259749, "pref_name": "SODIUM 2-METHYLPROP-2-ENE-1-SULFONATE", "inchikey": "SZHIIIPPJJXYRY-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);/q;+1/p-1", "smiles": "[Na+].CC(=C)CS([O-])(=O)=O"}, {"compound_id": 3228254, "pref_name": "BENZOIC ACID, 2-AMINO-3,5-DIBROMO-, METHYL ESTER", "inchikey": "NGXVMFCGYYHEGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Br2NO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3", "smiles": "COC(=O)c1c(N)c(Br)cc(Br)c1"}, {"compound_id": 3219620, "pref_name": "ICOSAHYDRODIBENZO[B,K][1,4,7,10,13,16]HEXAOXACYCLOOCTADECIN", "inchikey": "BBGKDYHZQOSNMU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H36O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h17-20H,1-16H2", "smiles": "O1CCOC2CCCCC2OCCOCCOC3CCCCC3OCC1"}, {"compound_id": 3247658, "pref_name": "HEXADECYL 3-AMINO-2-BUTENOATE", "inchikey": "WOLABOYSWAHDTO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-20(22)18-19(2)21/h18H,3-17,21H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCCCC)C=C(N)C"}, {"compound_id": 2320299, "pref_name": "XANTHINOL NIACINATE", "inchikey": "GEPMAHVDJHFBJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)", "smiles": "CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1"}, {"compound_id": 3223629, "pref_name": "TRIDECYL SALICYLATE", "inchikey": "VLMWBWYAHNRUGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-14-17-23-20(22)18-15-12-13-16-19(18)21/h12-13,15-16,21H,2-11,14,17H2,1H3", "smiles": "CCCCCCCCCCCCCOC(=O)c1ccccc1O"}, {"compound_id": 3202384, "pref_name": "3-METHYLBUTANAL", "inchikey": "YGHRJJRRZDOVPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3", "smiles": "CC(C)CC=O"}, {"compound_id": 3210793, "pref_name": "BROMOCHLORO-5,5-DIMETHYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "BUUDGFAFKIZPSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6BrClN2O2/c6-1-5(2-7)3(10)8-4(11)9-5/h1-2H2,(H2,8,9,10,11)", "smiles": "C(C1(C(=O)NC(=O)N1)CBr)Cl"}, {"compound_id": 3460497, "pref_name": "2-(4-HYDROXY-3-METHOXYPHENYL)-5,7-DIMETHOXYCHROMAN-4-ONE", "inchikey": "IGNZKNJYBDCCCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O6/c1-21-11-7-16(23-3)18-13(20)9-14(24-17(18)8-11)10-4-5-12(19)15(6-10)22-2/h4-8,14,19H,9H2,1-3H3", "smiles": "COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccc(O)c(OC)c3"}, {"compound_id": 3123058, "pref_name": "VALILOXYBATE", "inchikey": "RMGPNQKZEPTAOC-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H17NO4/c1-6(2)8(10)9(13)14-5-3-4-7(11)12/h6,8H,3-5,10H2,1-2H3,(H,11,12)/t8-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)OCCCC(=O)O"}, {"compound_id": 3452276, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-BENZHYDRYL-5,9A,11A-TRIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "ZZTHGPFXLVWJQY-HVENGYOASA-N", "inchi": "InChI=1S/C33H40N2O2/c1-32-19-17-27-25(21-35(3)29-20-24(36)16-18-33(27,29)2)26(32)14-15-28(32)31(37)34-30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,20,25-28,30H,14-19,21H2,1-3H3,(H,34,37)/t25-,26-,27-,28+,32-,33+/m0/s1", "smiles": "CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(c4ccccc4)c5ccccc5)[C@@]3(C)CC[C@@H]2[C@@]6(C)CCC(=O)C=C16"}, {"compound_id": 3207506, "pref_name": "CANNABICHROMENIC ACID", "inchikey": "HRHJHXJQMNWQTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)", "smiles": "CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1C(=O)O)O"}, {"compound_id": 3205627, "pref_name": "TRIBENZYLPHENOL", "inchikey": "XDESGXRLUIHEJT-UHFFFAOYSA-N", "inchi": "InChI=1/C27H24O/c28-27-17-16-24(18-21-10-4-1-5-11-21)25(19-22-12-6-2-7-13-22)26(27)20-23-14-8-3-9-15-23/h1-17,28H,18-20H2", "smiles": "OC1=CC=C(C(=C1CC=2C=CC=CC2)CC=3C=CC=CC3)CC=4C=CC=CC4"}, {"compound_id": 3229744, "pref_name": "N,N'-[DITHIOBIS[2-(2-HYDROXYETHYL)-1-METHYLVINYLENE]]BIS[N-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]FORMAMIDE", "inchikey": "GFEGEDUIIYDMOX-UHFFFAOYSA-N", "inchi": "InChI=1/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)", "smiles": "CC(=C(CCO)SSC(=C(C)N(Cc1cnc(C)nc1N)C=O)CCO)N(Cc2cnc(C)nc2N)C=O"}, {"compound_id": 3230354, "pref_name": "1-TERT-BUTOXY-3-METHYL-3-BUTEN-2-OL", "inchikey": "VJPAQMNQYGXQOW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-7(2)8(10)6-11-9(3,4)5/h8,10H,1,6H2,2-5H3", "smiles": "OC(C(=C)C)COC(C)(C)C"}, {"compound_id": 3457155, "pref_name": "ETHYL 4-(3-(TRIFLUOROMETHYL)PHENYLSULFONAMIDO)BENZOATE", "inchikey": "HBMSERAWKPWZJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F3NO4S/c1-2-24-15(21)11-6-8-13(9-7-11)20-25(22,23)14-5-3-4-12(10-14)16(17,18)19/h3-10,20H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)cc1"}, {"compound_id": 3223717, "pref_name": "6-HYDROXYTHIONUPHLUTINE B", "inchikey": "GAKRXIIHJWAJNM-YMIHBEBRSA-N", "inchi": "InChI=1S/C30H42N2O3S/c1-20-3-5-26(22-9-13-34-15-22)31-18-29(11-7-24(20)31)17-30(36-19-29)12-8-25-21(2)4-6-27(32(25)28(30)33)23-10-14-35-16-23/h9-10,13-16,20-21,24-28,33H,3-8,11-12,17-19H2,1-2H3/t20-,21-,24+,25+,26+,27+,28-,29+,30-/m1/s1", "smiles": "C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@@]4(CC[C@H]5[C@@H](CC[C@H](N5[C@@H]4O)C6=COC=C6)C)SC3)C7=COC=C7"}, {"compound_id": 2124747, "pref_name": "NEDOCROMIL SODIUM", "inchikey": "JQEKDNLKIVGXAU-UHFFFAOYSA-L", "inchi": "InChI=1S/C19H17NO7.2Na/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);;/q;2*+1/p-2", "smiles": "CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])n(CC)c12.[Na+].[Na+]"}, {"compound_id": 3221789, "pref_name": "3,3,5-TRIMETHYLCYCLOHEXYL PHENYLACETATE", "inchikey": "JJRRLZZVCHJDHV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24O2/c1-13-9-15(12-17(2,3)11-13)19-16(18)10-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3", "smiles": "O=C(OC1CC(C)CC(C)(C)C1)CC=2C=CC=CC2"}, {"compound_id": 3208352, "pref_name": "BK 34-530", "inchikey": "ZYGBSDBJSDMKLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O/c1-16-4-2-3-5-21(16)23-12-10-22(11-13-23)19-8-6-18-15-20(24)9-7-17(18)14-19/h2-5,7,9,15,19,24H,6,8,10-14H2,1H3", "smiles": "Cc1ccccc1N2CCN(CC2)C3CCc4cc(O)ccc4C3"}, {"compound_id": 3206779, "pref_name": "3,6,9,12,15-PENTAOXAHEPTADECANE-1,17-DIYL DIACRYLATE", "inchikey": "DMMSYVRRDYJQSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O9/c1-3-17(19)26-15-13-24-11-9-22-7-5-21-6-8-23-10-12-25-14-16-27-18(20)4-2/h3-4H,1-2,5-16H2", "smiles": "C=CC(=O)OCCOCCOCCOCCOCCOCCOC(=O)C=C"}, {"compound_id": 3207430, "pref_name": "DIMETHYLOL DIMETHYL HYDANTOIN", "inchikey": "UPAOWTAFCNXMEO-AATRIKPKSA-N", "inchi": "InChI=1S/C11H7Cl3N2/c12-11(13,14)6-5-8-7-15-9-3-1-2-4-10(9)16-8/h1-7H/b6-5+", "smiles": "ClC(Cl)(Cl)C=CC1=NC2=CC=CC=C2N=C1"}, {"compound_id": 3199948, "pref_name": "BIS[2-BUTENE-2,3-DITHIOLATO(2-)-S,S]NICKEL", "inchikey": "IESZCLCREYNMHG-FDGPNNRMSA-J", "inchi": "InChI=1S/2C4H8S2.Ni/c2*1-3(5)4(2)6;/h2*5-6H,1-2H3;/q;;+4/p-4/b2*4-3-;", "smiles": "[Ni]|1|2(|[S-]C(=C(C)[S-]|1)C)|[S-]C(=C(C)[S-]|2)C"}, {"compound_id": 3439260, "pref_name": "2-[5-(4-FLUOROPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1,3-BENZOTHIAZOLE-6-SULFONAMIDE", "inchikey": "DVQWEVASXIISFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10F4N4O2S2/c18-10-3-1-9(2-4-10)13-8-15(17(19,20)21)24-25(13)16-23-12-6-5-11(29(22,26)27)7-14(12)28-16/h1-8H,(H2,22,26,27)", "smiles": "NS(=O)(=O)c1ccc2nc(sc2c1)n3nc(cc3c4ccc(F)cc4)C(F)(F)F"}, {"compound_id": 3444943, "pref_name": "6-(2,5-DIMETHOXYPHENYL)-4-(4-METHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "GZYMFWVQIXJPCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3S/c1-22-13-6-4-12(5-7-13)16-11-17(21-19(25)20-16)15-10-14(23-2)8-9-18(15)24-3/h4-11,16H,1-3H3,(H2,20,21,25)", "smiles": "COc1ccc(cc1)C2NC(=S)NC(=C2)c3cc(OC)ccc3OC"}, {"compound_id": 3456886, "pref_name": "2,6-DIMETHYL-N-(4-(4-NITROPHENOXY)BENZYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "JDIUYPUNNJKDLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O4/c1-14-3-12-19-20(14)24-25(2)21(19)22(27)23-13-15-4-8-17(9-5-15)30-18-10-6-16(7-11-18)26(28)29/h4-11,14H,3,12-13H2,1-2H3,(H,23,27)", "smiles": "CC1CCc2c1nn(C)c2C(=O)NCc3ccc(Oc4ccc(cc4)[N+](=O)[O-])cc3"}, {"compound_id": 3242934, "pref_name": "BETA-CYFLUTHRIN", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "inchi": "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m0/s1", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1"}, {"compound_id": 3443258, "pref_name": "N-(3,4-DIFLUOROPHENYL)-2-(3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)ACETAMIDE", "inchikey": "GLCQCBQZSNWZSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13F2N3O2/c1-10-17(24)22(15-5-3-2-4-14(15)20-10)9-16(23)21-11-6-7-12(18)13(19)8-11/h2-8H,9H2,1H3,(H,21,23)", "smiles": "CC1=Nc2ccccc2N(CC(=O)Nc3ccc(F)c(F)c3)C1=O"}, {"compound_id": 3225101, "pref_name": "CHOLEST-5-EN-3\u00df-YL TOLUENE-P-SULPHONATE", "inchikey": "RNZDACWUXZHQMI-CRQOXBRUSA-N", "inchi": "InChI=1/C34H52O3S/c1-23(2)8-7-9-25(4)30-16-17-31-29-15-12-26-22-27(37-38(35,36)28-13-10-24(3)11-14-28)18-20-33(26,5)32(29)19-21-34(30,31)6/h10-14,23,25,27,29-32H,7-9,15-22H2,1-6H3", "smiles": "O=S(=O)(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C5=CC=C(C=C5)C"}, {"compound_id": 3260803, "pref_name": "MORPHINE GLUCURONIDE", "inchikey": "GNJCUHZOSOYIEC-GAROZEBRSA-N", "inchi": "InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1", "smiles": "CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O"}, {"compound_id": 3246767, "pref_name": "3,7-DIMETHYLOCTAN-3-YL ACETATE", "inchikey": "RBKRCARRXLFUGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h10H,6-9H2,1-5H3", "smiles": "CCC(C)(CCCC(C)C)OC(C)=O"}, {"compound_id": 3454799, "pref_name": "BUTYL 1,3,5,5-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBOXYLATE", "inchikey": "IJBUSODZJAZMLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O2/c1-6-7-11-21-18(20)17-13(2)12-16-15(14(17)3)9-8-10-19(16,4)5/h12H,6-11H2,1-5H3", "smiles": "CCCCOC(=O)c1c(C)cc2c(CCCC2(C)C)c1C"}, {"compound_id": 3211721, "pref_name": "BIS(CYCLOHEX-3-EN-1-YLMETHYL) HEXANEDIOATE", "inchikey": "PJRVYFKLOAROIV-UHFFFAOYNA-N", "inchi": "InChI=1S/C20H30O4/c21-19(23-15-17-9-3-1-4-10-17)13-7-8-14-20(22)24-16-18-11-5-2-6-12-18/h1-3,5,17-18H,4,6-16H2/t17-,18+", "smiles": "O=C(CCCCC(=O)OCC1CCC=CC1)OCC1CCC=CC1"}, {"compound_id": 3448280, "pref_name": "2-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-5-(1-ETHOXYCARBONYLETHYLTHIO)-1,3,4-OXADIAZOLE", "inchikey": "BGQIAFWNAHBRNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClN4O3S/c1-5-8-9(14)10(18(4)17-8)11-15-16-13(21-11)22-7(3)12(19)20-6-2/h7H,5-6H2,1-4H3", "smiles": "CCOC(=O)C(C)Sc1oc(nn1)c2c(Cl)c(CC)nn2C"}, {"compound_id": 3244751, "pref_name": "3,6,9,12,15,18,21,24,27,30-DECAOXATRITETRACONTAN-1-OL", "inchikey": "JPEAHLRGZPDLOT-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3242457, "pref_name": "C.I. PIGMENT BLUE 61", "inchikey": "DVPLSZDCYOJSOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H29N3O3S/c41-44(42,43)36-14-8-7-13-35(36)40-34-25-19-29(20-26-34)37(27-15-21-32(22-16-27)38-30-9-3-1-4-10-30)28-17-23-33(24-18-28)39-31-11-5-2-6-12-31/h1-26,38-39H,(H,41,42,43)", "smiles": "OS(=O)(=O)c1ccccc1N=C1C=CC(C=C1)=C(c1ccc(Nc2ccccc2)cc1)c1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3225313, "pref_name": "DISODIUM 6-AMINO-5-[(4-CHLORO-2-SULPHONATOPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "MHPWAVWWZGMFKF-UHFFFAOYSA-L", "inchi": "InChI=1/C16H12ClN3O7S2.2Na/c17-9-2-4-12(14(6-9)29(25,26)27)19-20-16-11(18)3-1-8-5-10(28(22,23)24)7-13(21)15(8)16;;/h1-7,21H,18H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC3=CC=C(Cl)C=C3S(=O)(=O)[O-])=C1"}, {"compound_id": 3257604, "pref_name": "N,N-DIMETHYLMETHACRYLAMIDE", "inchikey": "QRWZCJXEAOZAAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO/c1-5(2)6(8)7(3)4/h1H2,2-4H3", "smiles": "CN(C)C(=O)C(=C)C"}, {"compound_id": 3259891, "pref_name": "BIS(2-METHYLPROPYL) 2,2'-(METHYLENEBIS(THIO))BISACETATE", "inchikey": "JTRYLXWWGAXJJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4S2/c1-10(2)5-16-12(14)7-18-9-19-8-13(15)17-6-11(3)4/h10-11H,5-9H2,1-4H3", "smiles": "CC(C)COC(=O)CSCSCC(=O)OCC(C)C"}, {"compound_id": 3436636, "pref_name": "1-(3-(4-BROMOPHENYL)-5-(5-(3,4-DICHLOROPHENYL)FURAN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHANONE", "inchikey": "YQGQAYWYAJKRTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15BrCl2N2O2/c1-12(27)26-19(11-18(25-26)13-2-5-15(22)6-3-13)21-9-8-20(28-21)14-4-7-16(23)17(24)10-14/h2-10,19H,11H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2oc(cc2)c3ccc(Cl)c(Cl)c3)c4ccc(Br)cc4"}, {"compound_id": 3228994, "pref_name": "BENZOPHENONE, 2,2'-DIHYDROXY-4-(OCTYLOXY)-", "inchikey": "XRCGPZWJUXJKJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O4/c1-2-3-4-5-6-9-14-25-16-12-13-18(20(23)15-16)21(24)17-10-7-8-11-19(17)22/h7-8,10-13,15,22-23H,2-6,9,14H2,1H3", "smiles": "CCCCCCCCOc1cc(O)c(cc1)C(=O)c1c(O)cccc1"}, {"compound_id": 3232595, "pref_name": "SODIUM 2-(4-AMINOPHENYL)-6-METHYLBENZOTHIAZOLESULPHONATE", "inchikey": "FTZKCHJUCUBJDH-UHFFFAOYSA-M", "inchi": "InChI=1/C14H14N2O3S2.Na/c1-9-2-7-12-13(8-9)20-14(16-12,21(17,18)19)10-3-5-11(15)6-4-10;/h2-8,16H,15H2,1H3,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1(SC2=CC(=CC=C2N1)C)C3=CC=C(N)C=C3"}, {"compound_id": 3260660, "pref_name": "DIETHYL[4-[[4-(DIMETHYLAMINO)PHENYL]PHENYLMETHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]AMMONIUM CHLORIDE", "inchikey": "QPMPOXXSMJFBNK-UHFFFAOYSA-M", "inchi": "InChI=1/C25H29N2.ClH/c1-5-27(6-2)24-18-14-22(15-19-24)25(20-10-8-7-9-11-20)21-12-16-23(17-13-21)26(3)4;/h7-19H,5-6H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C(C2=CC=C(C=C2)N(C)C)=C3C=CC(C=C3)=[N+](CC)CC"}, {"compound_id": 3193307, "pref_name": "9-FLUORO-11\u00df,17,21-TRIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-VALERATE", "inchikey": "FEROCCAEIIKMJT-OMPPIWKSSA-N", "inchi": "InChI=1/C27H37FO6/c1-5-6-7-23(32)34-15-22(31)27(33)16(2)12-20-19-9-8-17-13-18(29)10-11-24(17,3)26(19,28)21(30)14-25(20,27)4/h10-11,13,16,19-21,30,33H,5-9,12,14-15H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)CCCC)C4(C)CC(O)C32F)C"}, {"compound_id": 3456909, "pref_name": "(E)-(2-((2,4-DICHLOROPHENOXY)METHYL)PHENYL)(1-METHYL-1H-IMIDAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "MXMOIVJWENSQQT-PTGBLXJZSA-N", "inchi": "InChI=1S/C19H17Cl2N3O2/c1-24-10-9-22-19(24)18(23-25-2)15-6-4-3-5-13(15)12-26-17-8-7-14(20)11-16(17)21/h3-11H,12H2,1-2H3/b23-18+", "smiles": "CO\\N=C(/c1ccccc1COc2ccc(Cl)cc2Cl)\\c3nccn3C"}, {"compound_id": 3435211, "pref_name": "(5-(2-(BENZYLCARBAMOYL)-4-CHLORO-6-METHYLPHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOL-3-YL)METHYL ACETATE", "inchikey": "IHYYVNNSCWSTTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23Cl2N5O4/c1-16-11-19(28)12-21(26(36)31-14-18-7-4-3-5-8-18)24(16)32-27(37)23-13-20(15-38-17(2)35)33-34(23)25-22(29)9-6-10-30-25/h3-13H,14-15H2,1-2H3,(H,31,36)(H,32,37)", "smiles": "CC(=O)OCc1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NCc3ccccc3)n(n1)c4ncccc4Cl"}, {"compound_id": 3258367, "pref_name": "2-(HYDROXYMETHYL)PHENYL-\u00df-D-GLUCOPYRANOSIDE 6-BENZOATE", "inchikey": "HHSKNLJWHGXWPK-BFMVXSJESA-N", "inchi": "InChI=1/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2", "smiles": "O=C(OCC1OC(OC=2C=CC=CC2CO)C(O)C(O)C1O)C=3C=CC=CC3"}, {"compound_id": 3258892, "pref_name": "LITHIUM TRIS(1-METHYLETHYL)NAPHTHALENESULPHONATE", "inchikey": "QOAXBEFVRXXVJR-UHFFFAOYSA-M", "inchi": "InChI=1/C19H26O3S.Li/c1-11(2)16-14-9-7-8-10-15(14)19(23(20,21)22)18(13(5)6)17(16)12(3)4;/h7-13H,1-6H3,(H,20,21,22);/q;+1/p-1", "smiles": "[Li+].CC(C)c1c(C(C)C)c(c2ccccc2c1C(C)C)S(=O)(=O)[O-]"}, {"compound_id": 3223412, "pref_name": "ISOPROPYL 2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPANECARBOXYLATE", "inchikey": "KTDHAAMLKPAGNH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-8(2)7-10-11(13(10,5)6)12(14)15-9(3)4/h7,9-11H,1-6H3", "smiles": "O=C(OC(C)C)C1C(C=C(C)C)C1(C)C"}, {"compound_id": 3440064, "pref_name": "2-(4-ETHOXYPHENYLAMINO)-N'-(PROPAN-2-YLIDENE)ACETOHYDRAZIDE", "inchikey": "HVUNQTACVAKFRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O2/c1-4-18-12-7-5-11(6-8-12)14-9-13(17)16-15-10(2)3/h5-8,14H,4,9H2,1-3H3,(H,16,17)", "smiles": "CCOc1ccc(NCC(=O)NN=C(C)C)cc1"}, {"compound_id": 3199461, "pref_name": "6-CHLORONICOTINIC ACID", "inchikey": "UAWMVMPAYRWUFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)", "smiles": "OC(=O)c1ccc(Cl)nc1"}, {"compound_id": 3195151, "pref_name": "TERT-BUTYLCYCLOHEXANE", "inchikey": "XTVMZZBLCLWBPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20/c1-10(2,3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3", "smiles": "CC(C)(C)C1CCCCC1"}, {"compound_id": 3261558, "pref_name": "ALUMINUM TRISACETOACETATE", "inchikey": "QWKOJPUROFIHOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3/b4-3-", "smiles": "[Al+++].CC([O-])=CC(C)=O.CC([O-])=CC(C)=O.CC([O-])=CC(C)=O"}, {"compound_id": 3254472, "pref_name": "AZOPHTHALIC ANHYDRIDE", "inchikey": "RSAGQQQIRZLFHJ-ISLYRVAYSA-N", "inchi": "InChI=1S/C16H6N2O6/c19-13-7-3-1-5-9(11(7)15(21)23-13)17-18-10-6-2-4-8-12(10)16(22)24-14(8)20/h1-6H/b18-17+", "smiles": "O=C1OC(=O)c2c1cccc2N=Nc1cccc2c1C(=O)OC2=O"}, {"compound_id": 3222143, "pref_name": "(R)-[3-CARBOXY-2-[(1-OXOHEXADECYL)OXY]PROPYL]TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "GAMKNLFIHBMGQT-ZMBIFBSDSA-N", "inchi": "InChI=1/C23H45NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4;/h21H,5-20H2,1-4H3;1H", "smiles": "[Cl-].CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C"}, {"compound_id": 2320350, "pref_name": "EXEPORFINIUM CHLORIDE", "inchikey": "KJLHJQGDBJNMPU-XRFOENPRSA-L", "inchi": "InChI=1S/C44H50N6O2.2ClH/c1-49(2,3)25-7-27-51-37-17-9-31(10-18-37)43-39-21-13-33(45-39)29-35-15-23-41(47-35)44(42-24-16-36(48-42)30-34-14-22-40(43)46-34)32-11-19-38(20-12-32)52-28-8-26-50(4,5)6;;/h9-24,29-30,45,48H,7-8,25-28H2,1-6H3;2*1H/q+2;;/p-2/b33-29-,34-30-,35-29-,36-30-,43-39-,43-40-,44-41-,44-42-;;", "smiles": "C[N+](C)(C)CCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-]"}, {"compound_id": 3225852, "pref_name": "ETHANE, (CHLOROMETHOXY)-", "inchikey": "FCYRSDMGOLYDHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7ClO/c1-2-5-3-4/h2-3H2,1H3", "smiles": "CCOCCl"}, {"compound_id": 3211570, "pref_name": "16-HYDROXYTESTOSTERONE ", "inchikey": "YMCWOAZGWMZGQT-FPNLOETNSA-N", "inchi": "InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16-,17+,18+,19+/m1/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]([C@@H]2O)O"}, {"compound_id": 3228650, "pref_name": "ACETIC ACID, 2-(2-METHYLBUTOXY)-, 2-PROPEN-1-YL ESTER", "inchikey": "GWFJURKHPPFFMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c1-4-6-13-10(11)8-12-7-9(3)5-2/h4,9H,1,5-8H2,2-3H3", "smiles": "CCC(C)COCC(=O)OCC=C"}, {"compound_id": 3220744, "pref_name": "METOQUIZINE", "inchikey": "WGPJQOGQDROQGQ-YVWKXTFCSA-N", "inchi": "InChI=1S/C22H27N5O/c1-13-8-14(2)27(24-13)22(28)23-16-10-18-17-6-5-7-19-21(17)15(11-25(19)3)9-20(18)26(4)12-16/h5-8,11,16,18,20H,9-10,12H2,1-4H3,(H,23,28)/t16-,18-,20-/m1/s1", "smiles": "CN1C[C@@H](C[C@H]2[C@H]1Cc3cn(C)c4cccc2c34)NC(=O)n5nc(C)cc5C"}, {"compound_id": 3220034, "pref_name": "BIS(2-(SUCCINIMIDOOXYCARBONYLOXY)ETHYL)SULFONE", "inchikey": "XUDGDVPXDYGCTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O12S/c17-9-1-2-10(18)15(9)27-13(21)25-5-7-29(23,24)8-6-26-14(22)28-16-11(19)3-4-12(16)20/h1-8H2", "smiles": "O=C(OCCS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O"}, {"compound_id": 2323831, "pref_name": "NORCANTHARIDIN", "inchikey": "JAABVEXCGCXWRR-KAZBKCHUSA-N", "inchi": "InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4-,5-,6+/m1/s1", "smiles": "O=C1OC(=O)[C@H]2[C@@H]1[C@H]1CC[C@H]2O1"}, {"compound_id": 3198681, "pref_name": "HEPTADECANE-8-SULFONIC ACID", "inchikey": "LMLLURWLQBVGGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O3S/c1-3-5-7-9-10-12-14-16-17(21(18,19)20)15-13-11-8-6-4-2/h17H,3-16H2,1-2H3,(H,18,19,20)", "smiles": "CCCCCCCCCC(CCCCCCC)S(O)(=O)=O"}, {"compound_id": 3240564, "pref_name": "N-ACETYL-D-VALINE", "inchikey": "IHYJTAOFMMMOPX-ZCFIWIBFSA-N", "inchi": "InChI=1/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)", "smiles": "CC(C)[C@@H](NC(=O)C)C(=O)O"}, {"compound_id": 2322132, "pref_name": "ELSULFAVIRINE", "inchikey": "ULTDEARCBRNRGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32)", "smiles": "CCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1"}, {"compound_id": 3216479, "pref_name": "2-(DODECYLOXY)PYRIDINE", "inchikey": "PQKOSPVOQVXHCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18-17/h11-12,14-15H,2-10,13,16H2,1H3", "smiles": "CCCCCCCCCCCCOc1ncccc1"}, {"compound_id": 3212599, "pref_name": "4-BROMO-3-CHLOROPHENYLUREA", "inchikey": "NYJNWHXQEZOISL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3BrClNS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H", "smiles": "Clc1cc(ccc1Br)N=C=S"}, {"compound_id": 3227432, "pref_name": "6-METHOXY-2-METHYLQUINOLINE", "inchikey": "NAGJQQFMJKMXJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO/c1-8-3-4-9-7-10(13-2)5-6-11(9)12-8/h3-7H,1-2H3", "smiles": "COc1cc2c(cc1)nc(C)cc2"}, {"compound_id": 2126624, "pref_name": "ERDOSTEINE", "inchikey": "QGFORSXNKQLDNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)", "smiles": "O=C(O)CSCC(=O)NC1CCSC1=O"}, {"compound_id": 3251565, "pref_name": "1-HEXENE, 6-BROMO-", "inchikey": "RIMXEJYJXDBLIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11Br/c1-2-3-4-5-6-7/h2H,1,3-6H2", "smiles": "BrCCCCC=C"}, {"compound_id": 3203222, "pref_name": "METHYL CYCLOPENTYLIDENEACETATE", "inchikey": "ZDBCSZOFHPULAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-10-8(9)6-7-4-2-3-5-7/h6H,2-5H2,1H3", "smiles": "COC(=O)C=C1CCCC1"}, {"compound_id": 3244842, "pref_name": "3-DIETHYLAMINOPROPYL CINNAMATE", "inchikey": "CHLMFHKZCVSJIJ-VAWYXSNFSA-N", "inchi": "InChI=1S/C16H23NO2/c1-3-17(4-2)13-8-14-19-16(18)12-11-15-9-6-5-7-10-15/h5-7,9-12H,3-4,8,13-14H2,1-2H3/b12-11+", "smiles": "[H+].[Cl-].CCN(CC)CCCOC(=O)C=Cc1ccccc1"}, {"compound_id": 2124220, "pref_name": "HYDROGEN PEROXIDE", "inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N", "inchi": "InChI=1S/H2O2/c1-2/h1-2H", "smiles": "OO"}, {"compound_id": 3240438, "pref_name": "EPITIOSTANOL", "inchikey": "OBMLHUPNRURLOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3", "smiles": "CC12CCC3C(CCC4CC5SC5CC34C)C1CCC2O"}, {"compound_id": 3194438, "pref_name": "ETHYL 5-OXODECANOATE", "inchikey": "ZAHUTEIIIFGYHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O3/c1-3-5-6-8-11(13)9-7-10-12(14)15-4-2/h3-10H2,1-2H3", "smiles": "CCCCCC(=O)CCCC(=O)OCC"}, {"compound_id": 3195625, "pref_name": "(E)-DEC-4-ENE", "inchikey": "SOVOPSCRHKEUNJ-VQHVLOKHSA-N", "inchi": "InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h7,9H,3-6,8,10H2,1-2H3", "smiles": "C(=CCCCCC)CCC"}, {"compound_id": 3205300, "pref_name": "1,5-BIS(CHLOROMETHYL)NAPHTHALENE", "inchikey": "HJTAZXHBEBIQQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Cl2/c13-7-9-3-1-5-11-10(8-14)4-2-6-12(9)11/h1-6H,7-8H2", "smiles": "ClCc1cccc2c(CCl)cccc12"}, {"compound_id": 3434349, "pref_name": "7-CHLOROFLAVONE", "inchikey": "GBUGAQKBGDUOIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClO2/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9H", "smiles": "Clc1ccc2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3430966, "pref_name": "2,3-BIS(4-HYDROXYPHENYL)BUTANENITRILE", "inchikey": "NGADMKRMBVYAPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c1-11(12-2-6-14(18)7-3-12)16(10-17)13-4-8-15(19)9-5-13/h2-9,11,16,18-19H,1H3", "smiles": "CC(C(C#N)c1ccc(O)cc1)c2ccc(O)cc2"}, {"compound_id": 3445177, "pref_name": "6-(4-(4-(PYRIDIN-2-YL)PIPERAZIN-1-YL)BUTYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "MFPIPGYFUGLBOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N4O2S2/c24-18-16-17(27-14-13-26-16)19(25)23(18)8-4-3-7-21-9-11-22(12-10-21)15-5-1-2-6-20-15/h1-2,5-6H,3-4,7-14H2", "smiles": "O=C1N(CCCCN2CCN(CC2)c3ccccn3)C(=O)C4=C1SCCS4"}, {"compound_id": 3197535, "pref_name": "AMMONIUM DIHEPTYLNAPHTHALENESULPHONATE", "inchikey": "UWASBNOHSIELBY-UHFFFAOYSA-N", "inchi": "InChI=1/C24H36O3S.H3N/c1-3-5-7-9-11-15-20-19-21-16-13-14-18-23(21)24(28(25,26)27)22(20)17-12-10-8-6-4-2;/h13-14,16,18-19H,3-12,15,17H2,1-2H3,(H,25,26,27);1H3", "smiles": "O=S(=O)([O-])C=1C=2C=CC=CC2C=C(C1CCCCCCC)CCCCCCC.[NH4+]"}, {"compound_id": 3247961, "pref_name": "1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "LHCPRYRLDOSKHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)", "smiles": "Nc1ncnc2c1cn[nH]2"}, {"compound_id": 3254238, "pref_name": "17BETA-TRENBOLONE", "inchikey": "MEHHPFQKXOUFFV-OWSLCNJRSA-N", "inchi": "InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1", "smiles": "[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]"}, {"compound_id": 3243014, "pref_name": "GENDENAFIL", "inchikey": "YJBDHZKAVGNHET-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O3/c1-5-7-14-16-17(23(4)22-14)19(25)21-18(20-16)13-10-12(11(3)24)8-9-15(13)26-6-2/h8-10H,5-7H2,1-4H3,(H,20,21,25)", "smiles": "CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)C(C)=O"}, {"compound_id": 2323660, "pref_name": "GPI-1485", "inchikey": "FOPALECPEUVCTL-QMMMGPOBSA-N", "inchi": "InChI=1S/C12H19NO4/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O"}, {"compound_id": 3445051, "pref_name": "5-(((4-BROMOPHENETHYL)(4-TERT-BUTYLBENZYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "SXRALVHHMCYORB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32BrNO2/c1-27(2,3)23-10-5-21(6-11-23)18-29(16-15-20-7-12-24(28)13-8-20)19-22-9-14-26(31-4)25(30)17-22/h5-14,17,30H,15-16,18-19H2,1-4H3", "smiles": "COc1ccc(CN(CCc2ccc(Br)cc2)Cc3ccc(cc3)C(C)(C)C)cc1O"}, {"compound_id": 3251722, "pref_name": "2,2,3,3,4,4,4-HEPTAFLUORO-N-(2,2,3,3,4,4,4-HEPTAFLUOROBUTYL)BUTAN-1-AMINE", "inchikey": "ZBFYNWWMCBFWFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F14N/c9-3(10,5(13,14)7(17,18)19)1-23-2-4(11,12)6(15,16)8(20,21)22/h23H,1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)CNCC(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3249196, "pref_name": "DISODIUM OLEAMIDO PEG-2 SULFOSUCCINATE", "inchikey": "GXDRQPUNLFMMKM-MDZDMXLPSA-N", "inchi": "InChI=1S/C26H47NO9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)27-18-19-35-20-21-36-25(29)22-23(26(30)31)37(32,33)34/h9-10,23H,2-8,11-22H2,1H3,(H,27,28)(H,30,31)(H,32,33,34)/b10-9+", "smiles": "[Na+].[Na+].CCCCCCCC/C=C/CCCCCCCC(=O)NCCOCCOC(=O)CC(C([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3222013, "pref_name": "BENZOIC ACID, 2-HYDROXY-5-NITRO-", "inchikey": "PPDRLQLKHRZIJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)", "smiles": "OC(=O)c1cc(ccc1O)[N+]([O-])=O"}, {"compound_id": 3260105, "pref_name": "3-BROMO-4-HYDROXYPHENYLACETIC ACID", "inchikey": "BFVCOQXPSXVGPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)", "smiles": "OC(=O)Cc1cc(Br)c(O)cc1"}, {"compound_id": 3227041, "pref_name": "ISOPROPYL TRIDECANOATE", "inchikey": "CZYGEVQQOCNIML-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-16(17)18-15(2)3/h15H,4-14H2,1-3H3", "smiles": "CCCCCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3250389, "pref_name": "P-(TERT-BUTYL)BENZYL ACETATE", "inchikey": "QSCOAHKJRIJKQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-10(14)15-9-11-5-7-12(8-6-11)13(2,3)4/h5-8H,9H2,1-4H3", "smiles": "O=C(OCC1=CC=C(C=C1)C(C)(C)C)C"}, {"compound_id": 3205982, "pref_name": "5,6-CHRYSENEDIONE", "inchikey": "HZGMNNQOPOLCIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10O2/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18(17)20/h1-10H", "smiles": "O=C3c4c(c2c(c1ccccc1cc2)C3=O)cccc4"}, {"compound_id": 3211358, "pref_name": "LASALOCID", "inchikey": "BBMULGJBVDDDNI-OWKLGTHSSA-N", "inchi": "InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1", "smiles": "CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]1CC[C@](O)(CC)[C@H](C)O1)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=C(C(O)=O)C(O)=C(C)C=C1"}, {"compound_id": 3436248, "pref_name": "N-[3-(6-METHOXY-COUMARIN-4-YLMETHOXY)-PHENYL]-ACETAMIDE", "inchikey": "MNKRAEPSWVZBAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO5/c1-12(21)20-14-4-3-5-16(9-14)24-11-13-8-19(22)25-18-7-6-15(23-2)10-17(13)18/h3-10H,11H2,1-2H3,(H,20,21)", "smiles": "COc1ccc2OC(=O)C=C(COc3cccc(NC(=O)C)c3)c2c1"}, {"compound_id": 3261744, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 3-HYDROXY-, METHYL ESTER", "inchikey": "YVVBECLPRBAATK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c1-15-12(14)10-6-8-4-2-3-5-9(8)7-11(10)13/h2-7,13H,1H3", "smiles": "COC(=O)c1c(O)cc2ccccc2c1"}, {"compound_id": 2123439, "pref_name": "CHLORPROMAZINE HYDROCHLORIDE", "inchikey": "FBSMERQALIEGJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H", "smiles": "CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl"}, {"compound_id": 2122978, "pref_name": "AMINOSALICYLATE SODIUM", "inchikey": "GMUQJDAYXZXBOT-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H7NO3.Na.2H2O/c8-4-1-2-5(7(10)11)6(9)3-4;;;/h1-3,9H,8H2,(H,10,11);;2*1H2/q;+1;;/p-1", "smiles": "Nc1ccc(C(=O)[O-])c(O)c1.O.O.[Na+]"}, {"compound_id": 3254576, "pref_name": "ETINTIDINE", "inchikey": "KEDVUOWPLAHMLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N6S/c1-3-4-14-12(16-8-13)15-5-6-19-7-11-10(2)17-9-18-11/h1,9H,4-7H2,2H3,(H,17,18)(H2,14,15,16)", "smiles": "[Cl-].Cc1c(CSCCNC(=NCC#C)NC#N)nc[nH]1.[H+]"}, {"compound_id": 3222175, "pref_name": "4-(ACETYLAMINO)PHTHALIC ACID", "inchikey": "HFRRJDNGAZANLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO5/c1-5(12)11-6-2-3-7(9(13)14)8(4-6)10(15)16/h2-4H,1H3,(H,11,12)(H,13,14)(H,15,16)", "smiles": "CC(=O)Nc1ccc(C(=O)O)c(c1)C(=O)O"}, {"compound_id": 2123357, "pref_name": "CEFOTAXIME SODIUM", "inchikey": "AZZMGZXNTDTSME-JUZDKLSSSA-M", "inchi": "InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+]"}, {"compound_id": 3223241, "pref_name": "3-(ISOPROPYLAMINO)PROPANE-1,2-DIOL", "inchikey": "YKBZGEJJKPNRSI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15NO2/c1-5(2)7-3-6(9)4-8/h5-9H,3-4H2,1-2H3", "smiles": "OCC(O)CNC(C)C"}, {"compound_id": 3459046, "pref_name": "2-BUTOXY-3-CHLORO-3,4-DIHYDRO-2H-1-BENZOTHIOPYRAN-4-OL", "inchikey": "RFAZUNBQCNNIIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClO2S/c1-2-3-8-16-13-11(14)12(15)9-6-4-5-7-10(9)17-13/h4-7,11-13,15H,2-3,8H2,1H3", "smiles": "CCCCOC1Sc2ccccc2C(O)C1Cl"}, {"compound_id": 3454074, "pref_name": "N'-ETHOXY-N-(4-ETHYLPHENYL)FORMIMIDAMIDE", "inchikey": "DHEPTYXYAVYAER-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-3-10-5-7-11(8-6-10)12-9-13-14-4-2/h5-9H,3-4H2,1-2H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1ccc(CC)cc1"}, {"compound_id": 3212535, "pref_name": "18-HETE", "inchikey": "PPCHNRUZQWLEMF-XBOCNYGYSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-", "smiles": "CCC(CCC=CCC=CCC=CCC=CCCCC(=O)O)O"}, {"compound_id": 3248995, "pref_name": "CHLOROFENETHAZINE", "inchikey": "ILROKGAXBGPFAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN2S/c1-18(2)9-10-19-13-5-3-4-6-15(13)20-16-8-7-12(17)11-14(16)19/h3-8,11H,9-10H2,1-2H3", "smiles": "CN(C)CCN1c2ccccc2Sc2ccc(Cl)cc12"}, {"compound_id": 3218555, "pref_name": "ESCULENTOSIDE L", "inchikey": "UVWCAIWHFSJANE-HKNRWETISA-N", "smiles": "C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC"}, {"compound_id": 3257606, "pref_name": "VINYL BROMIDE", "inchikey": "INLLPKCGLOXCIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Br/c1-2-3/h2H,1H2", "smiles": "BrC=C"}, {"compound_id": 3454236, "pref_name": "BENZOIC ACID N'-BENZOYL-N'-CYCLOHEXYLMETHYL-HYDRAZIDE", "inchikey": "QLFORKOADGIJGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O2/c24-20(18-12-6-2-7-13-18)22-23(16-17-10-4-1-5-11-17)21(25)19-14-8-3-9-15-19/h2-3,6-9,12-15,17H,1,4-5,10-11,16H2,(H,22,24)", "smiles": "O=C(NN(CC1CCCCC1)C(=O)c2ccccc2)c3ccccc3"}, {"compound_id": 3235966, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENECARBOXYLIC ACID", "inchikey": "ONBQOCZVFSXWQW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O2/c12-11(13)9-4-3-8-6-1-2-7(5-6)10(8)9/h6-10H,1-5H2,(H,12,13)", "smiles": "O=C(O)C1CCC2C3CCC(C3)C12"}, {"compound_id": 3215845, "pref_name": "1-ETHYLPYRROLIDIN-3-OL", "inchikey": "IDBNECMSCRAUNU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO/c1-2-7-4-3-6(8)5-7/h6,8H,2-5H2,1H3", "smiles": "OC1CN(CC)CC1"}, {"compound_id": 3200433, "pref_name": "1,18-OCTADECANEDIYL BISMETHACRYLATE", "inchikey": "FDSSBYGJHFPUAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H46O4/c1-23(2)25(27)29-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-30-26(28)24(3)4/h1,3,5-22H2,2,4H3", "smiles": "CC(=C)C(=O)OCCCCCCCCCCCCCCCCCCOC(=O)C(C)=C"}, {"compound_id": 2124149, "pref_name": "HALOFANTRINE HYDROCHLORIDE", "inchikey": "WANGFTDWOFGECH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30Cl2F3NO.ClH/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23;/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3;1H", "smiles": "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl"}, {"compound_id": 3429509, "pref_name": "(S)-2-(5-(3-(4-(6,7-DIHYDRO-5H-PYRANO[2,3-D]THIAZOL-2-YL)-2-METHOXYPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "NEKYUSPFTJAEJF-SFHVURJKSA-N", "inchi": "InChI=1S/C27H29NO6S/c1-31-23-15-19(27-28-26-24(35-27)4-2-11-34-26)7-10-22(23)33-13-3-12-32-20-8-9-21-17(14-20)5-6-18(21)16-25(29)30/h7-10,14-15,18H,2-6,11-13,16H2,1H3,(H,29,30)/t18-/m0/s1", "smiles": "COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc5OCCCc5s4"}, {"compound_id": 3449549, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(3-FLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "HFHFGDVPLKAVBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F3NO/c16-10-4-1-3-9(7-10)13-8-20-15(19-13)14-11(17)5-2-6-12(14)18/h1-7,13H,8H2", "smiles": "Fc1cccc(c1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3252826, "pref_name": "HALOSULFURON-METHYL", "inchikey": "FMGZEUWROYGLAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)", "smiles": "COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1"}, {"compound_id": 3236429, "pref_name": "1-BENZYL-1,2,3,6-TETRAHYDRO-4-(2-METHYL-1,3-DIOXOLAN-2-YL)PYRIDINE", "inchikey": "KUQFLKWSSWDYEK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H21NO2/c1-16(18-11-12-19-16)15-7-9-17(10-8-15)13-14-5-3-2-4-6-14/h2-7H,8-13H2,1H3", "smiles": "O1CCOC1(C2=CCN(CC=3C=CC=CC3)CC2)C"}, {"compound_id": 3427925, "pref_name": "5-(3-DIMETHYLAMINO-PROPYLAMINO)-8-HYDROXY-1,2,10B-TRIAZA-ACEANTHRYLEN-6-ONE ", "inchikey": "GGLHADFEHBYVER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N5O2/c1-22(2)9-3-8-19-13-5-6-14-17-16(13)18(25)12-10-11(24)4-7-15(12)23(17)21-20-14/h4-7,10,19,24H,3,8-9H2,1-2H3", "smiles": "CN(C)CCCNc1ccc2nnn3c4ccc(O)cc4C(=O)c1c23"}, {"compound_id": 3456043, "pref_name": "2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N-ETHYLNICOTINAMIDE", "inchikey": "SDDIRQTYXUCBSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N6O6S/c1-4-16-12(22)9-6-5-7-17-13(9)28(24,25)21-15(23)20-14-18-10(26-2)8-11(19-14)27-3/h5-8H,4H2,1-3H3,(H,16,22)(H2,18,19,20,21,23)", "smiles": "CCNC(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3433146, "pref_name": "2-ETHOXYETHYL 3-((3-(4-TERT-BUTYLPHENYL)ISOXAZOL-5-YL)METHYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "GORIHHYXLXJJEC-LNVKXUELSA-N", "inchi": "InChI=1S/C25H33N3O4/c1-7-30-12-13-31-24(29)21(15-26)23(17(2)3)27-16-20-14-22(28-32-20)18-8-10-19(11-9-18)25(4,5)6/h8-11,14,17,27H,7,12-13,16H2,1-6H3/b23-21-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(c1)c2ccc(cc2)C(C)(C)C)\\C(C)C)\\C#N"}, {"compound_id": 3438507, "pref_name": "(S)-N1-(2-CYCLOPENTYLETHYL)-N1-(2-(HYDROXYAMINO)-2-OXOETHYL)-N2-(PYRAZIN-2-YL)PYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "MFPNGRXUXRGPOY-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H28N6O4/c26-17(23-29)13-24(11-7-14-4-1-2-5-14)19(28)25-10-3-6-15(25)18(27)22-16-12-20-8-9-21-16/h8-9,12,14-15,29H,1-7,10-11,13H2,(H,23,26)(H,21,22,27)/t15-/m0/s1", "smiles": "ONC(=O)CN(CCC1CCCC1)C(=O)N2CCC[C@H]2C(=O)Nc3cnccn3"}, {"compound_id": 3216503, "pref_name": "3,6,9,12,15,18,21,24,27,30-DECAOXAHENTETRACONTAN-1-OL", "inchikey": "FGOLUKGSPRJRJO-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3221441, "pref_name": "(BROMOMETHYL)CYCLOBUTANE", "inchikey": "FLHFTXCMKFVKRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9Br/c6-4-5-2-1-3-5/h5H,1-4H2", "smiles": "BrCC1CCC1"}, {"compound_id": 3233025, "pref_name": "4-(4-ISOPROPYLPHENYL)BUTAN-2-ONE", "inchikey": "URPGTYOPLRABIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-10(2)13-8-6-12(7-9-13)5-4-11(3)14/h6-10H,4-5H2,1-3H3", "smiles": "CC(C)c1ccc(CCC(=O)C)cc1"}, {"compound_id": 3431224, "pref_name": "4-(3-(4-HYDROXYPHENYL)-1H-INDOL-2-YL)BENZENESULFONAMIDE", "inchikey": "PHPRYDLGOXSUBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O3S/c21-26(24,25)16-11-7-14(8-12-16)20-19(13-5-9-15(23)10-6-13)17-3-1-2-4-18(17)22-20/h1-12,22-23H,(H2,21,24,25)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2c4ccc(O)cc4"}, {"compound_id": 3213978, "pref_name": "4-(BROMOMETHYL)BENZOPHENONE", "inchikey": "RYULULVJWLRDQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H,10H2", "smiles": "BrCc1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3244996, "pref_name": "2-(3-{4-[2-(3-FLUOROPHENYL)ETHYL]PIPERAZIN-1-YL}PROPYL)-5-(1,2,4-TRIAZOL-4-YL)-1H-INDOLE", "inchikey": "HYDKUVPEVOHALC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29FN6/c26-22-4-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-5-23-16-21-17-24(6-7-25(21)29-23)32-18-27-28-19-32/h1,3-4,6-7,15-19,29H,2,5,8-14H2", "smiles": "c1cc(CCN2CCN(CCCc3cc4cc(ccc4[nH]3)n3cnnc3)CC2)cc(c1)F"}, {"compound_id": 3225444, "pref_name": "2-ANISIDINE", "inchikey": "VMPITZXILSNTON-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3", "smiles": "COc1ccccc1N"}, {"compound_id": 3239982, "pref_name": "1,6-BIS(VINYLOXY)HEXANE", "inchikey": "JOSFJABFAXRZJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-3-11-9-7-5-6-8-10-12-4-2/h3-4H,1-2,5-10H2", "smiles": "O(C=C)CCCCCCOC=C"}, {"compound_id": 3253753, "pref_name": "2-MORPHOLINO-2-PHENYLACETAMIDE", "inchikey": "GVSAMGMSPJMQHK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O2/c13-12(15)11(10-4-2-1-3-5-10)14-6-8-16-9-7-14/h1-5,11H,6-9H2,(H2,13,15)", "smiles": "O=C(N)C(C=1C=CC=CC1)N2CCOCC2"}, {"compound_id": 3211529, "pref_name": "2-(1-METHYL-2-PYRROLIDINE)ETHANOL", "inchikey": "FYVMBPXFPFAECB-ZETCQYMHSA-N", "inchi": "InChI=1S/C7H15NO/c1-8-5-2-3-7(8)4-6-9/h7,9H,2-6H2,1H3/t7-/m0/s1", "smiles": "C[NH+]1CCC[C@H]1CCO"}, {"compound_id": 3444959, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[3-[4-[N-(6-CHLOROPYRIDAZINE-3-YL)AMINO]SULFONYL]PHENYLAMINO]PROPYLPIPERAZINE", "inchikey": "KDVNWGCDXNWZLT-SSEXGKCCSA-N", "inchi": "InChI=1S/C30H32Cl2N6O2S/c31-25-9-7-24(8-10-25)30(23-5-2-1-3-6-23)38-21-19-37(20-22-38)18-4-17-33-26-11-13-27(14-12-26)41(39,40)36-29-16-15-28(32)34-35-29/h1-3,5-16,30,33H,4,17-22H2,(H,35,36)/t30-/m1/s1", "smiles": "Clc1ccc(cc1)[C@H](N2CCN(CCCNc3ccc(cc3)S(=O)(=O)Nc4ccc(Cl)nn4)CC2)c5ccccc5"}, {"compound_id": 3249888, "pref_name": "CYCLODODECANOL, 1-FORMATE", "inchikey": "WGFQFIYJBLNXIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c14-12-15-13-10-8-6-4-2-1-3-5-7-9-11-13/h12-13H,1-11H2", "smiles": "O=COC1CCCCCCCCCCC1"}, {"compound_id": 3246109, "pref_name": "3-CHLORO-2-HYDROXYPROPYL-N,N,N-TRIPROPYLAMMONIUM CHLORIDE", "inchikey": "UJGASLPMQXIPEY-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H27ClNO.ClH/c1-4-7-14(8-5-2,9-6-3)11-12(15)10-13;/h12,15H,4-11H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CCC[N+](CCC)(CCC)CC(O)CCl"}, {"compound_id": 2324336, "pref_name": "FISOGATINIB", "inchikey": "MGZKYOAQVGSSGC-DLBZAZTESA-N", "inchi": "InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1", "smiles": "C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1"}, {"compound_id": 3207512, "pref_name": "1H-PYRROLIZINE-1-METHANOL, HEXAHYDRO-, (1S-CIS)-", "inchikey": "LOFDEIYZIAVXHE-HTQZYQBOSA-N", "inchi": "InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/t7-,8-/m1/s1", "smiles": "OC[C@H]1CCN2CCC[C@H]12"}, {"compound_id": 3451650, "pref_name": "(R)-3-(3-CHLOROPHENYL)-2-((2S,3S,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)THIAZOLIDIN-4-ONE", "inchikey": "ALMXKFHVHSOQAJ-QKGWFMCXSA-N", "inchi": "InChI=1S/C14H16ClNO5S/c15-7-2-1-3-8(4-7)16-10(18)6-22-14(16)13-12(20)11(19)9(5-17)21-13/h1-4,9,11-14,17,19-20H,5-6H2/t9-,11-,12+,13+,14-/m1/s1", "smiles": "OC[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)[C@H]2SCC(=O)N2c3cccc(Cl)c3"}, {"compound_id": 3233136, "pref_name": "17\u00df-HYDROXY-2-(HYDROXYMETHYLENE)-17-METHYLANDROSTAN-3-ONE", "inchikey": "ICMWWNHDUZJFDW-WRHLTIRBSA-N", "inchi": "InChI=1/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3", "smiles": "O=C3CC4CC[C@@H]2[C@H](CC[C@@]1(C)[C@H]2CC[C@]1(C)O)[C@@]4(C)CC3=CO"}, {"compound_id": 3233850, "pref_name": "LS-53675", "inchikey": "MRXDGVXSWIXTQL-LROMGURASA-N", "inchi": "InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H]1CCNC(=N)N1)C(=O)N[C@H](C=O)Cc1ccccc1"}, {"compound_id": 3255164, "pref_name": "MAFOPRAZINE", "inchikey": "PHOCQBYGUQPMIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28FN3O3/c1-17(27)24-18-8-9-21(22(16-18)28-2)29-15-5-10-25-11-13-26(14-12-25)20-7-4-3-6-19(20)23/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,24,27)", "smiles": "COc1cc(NC(C)=O)ccc1OCCCN2CCN(CC2)c3ccccc3F"}, {"compound_id": 2126544, "pref_name": "EFAPROXIRAL", "inchikey": "BNFRJXLZYUTIII-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)", "smiles": "Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1"}, {"compound_id": 3237470, "pref_name": "TETRAKIS(2-ETHYLHEXANOIC) ACID, TETRAANHYDRIDE WITH SILICIC ACID", "inchikey": "UNKOLEUDCQIVBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H60O8Si/c1-9-17-21-25(13-5)29(33)37-41(38-30(34)26(14-6)22-18-10-2,39-31(35)27(15-7)23-19-11-3)40-32(36)28(16-8)24-20-12-4/h25-28H,9-24H2,1-8H3", "smiles": "CCCCC(CC)C(=O)O[Si](OC(=O)C(CC)CCCC)(OC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC"}, {"compound_id": 3207809, "pref_name": "1-(ALLYL)-1H-INDOLE", "inchikey": "HVTZRDOAWZPREA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11N/c1-2-8-12-9-7-10-5-3-4-6-11(10)12/h2-7,9H,1,8H2", "smiles": "C=CCN1C=CC=2C=CC=CC21"}, {"compound_id": 3211332, "pref_name": "N,N'-[IMINOBIS(ETHANE-2,1-DIYLIMINOETHANE-2,1-DIYL)]BISHEXADECAN-1-AMIDE", "inchikey": "MAWMCFJFQROXAI-UHFFFAOYSA-N", "inchi": "InChI=1/C40H83N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(46)44-37-35-42-33-31-41-32-34-43-36-38-45-40(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-43H,3-38H2,1-2H3,(H,44,46)(H,45,47)", "smiles": "O=C(NCCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 2128221, "pref_name": "SNS-314", "inchikey": "FAYAUAZLLLJJGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)", "smiles": "O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1"}, {"compound_id": 3253901, "pref_name": "[1,1'-BICYCLOPENTYL]-2-OL", "inchikey": "QMWSCHMOUMCING-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c11-10-7-3-6-9(10)8-4-1-2-5-8/h8-11H,1-7H2", "smiles": "OC1CCCC1C2CCCC2"}, {"compound_id": 3237795, "pref_name": "2,6-DIMETHYLBENZOPHENONE", "inchikey": "HBPDHOUFKMTSHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O/c1-11-7-6-8-12(2)14(11)15(16)13-9-4-3-5-10-13/h3-10H,1-2H3", "smiles": "Cc1cccc(C)c1C(=O)c1ccccc1"}, {"compound_id": 3234721, "pref_name": "BENZOIC ACID, 2-(ETHYLAMINO)-", "inchikey": "SPEGUNZOHLFGCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)", "smiles": "CCNc1ccccc1C(=O)O"}, {"compound_id": 2320961, "pref_name": "BETULINIC ACID", "inchikey": "QGJZLNKBHJESQX-FZFNOLFKSA-N", "inchi": "InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1", "smiles": "C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12"}, {"compound_id": 3254793, "pref_name": "4H-1-BENZOPYRAN-4-ONE, 2-(4-METHOXYPHENYL)-", "inchikey": "OMICQBVLCVRFGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3", "smiles": "COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2"}, {"compound_id": 3245776, "pref_name": "BENZENEMETHANOL, 3,4-DIMETHOXY-", "inchikey": "OEGPRYNGFWGMMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3", "smiles": "COc1c(OC)cc(CO)cc1"}, {"compound_id": 3232051, "pref_name": "1,4-DIOXANE-2,6-DIONE", "inchikey": "PIYNUZCGMLCXKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O4/c5-3-1-7-2-4(6)8-3/h1-2H2", "smiles": "O=C1COCC(=O)O1"}, {"compound_id": 3230187, "pref_name": "TRISODIUM 5-(ACETYLAMINO)-4-HYDROXY-3-[[2-METHOXY-5-METHYL-4-[(4-NITRO-2-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "MSKPSYHSTBZRNV-UHFFFAOYSA-K", "inchi": "InChI=1/C26H22N6O14S3.3Na/c1-12-6-19(21(46-3)11-18(12)29-28-17-5-4-15(32(35)36)9-22(17)48(40,41)42)30-31-25-23(49(43,44)45)8-14-7-16(47(37,38)39)10-20(27-13(2)33)24(14)26(25)34;;;/h4-11,34H,1-3H3,(H,27,33)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC(=C(N=NC4=CC=C(C=C4S(=O)(=O)[O-])[N+](=O)[O-])C=C3OC)C)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C"}, {"compound_id": 3240108, "pref_name": "BUTANE, 2,2-DICHLORO-", "inchikey": "BSRTYNDWQXVCKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8Cl2/c1-3-4(2,5)6/h3H2,1-2H3", "smiles": "CCC(C)(Cl)Cl"}, {"compound_id": 3204419, "pref_name": "(4-AMINO-2-CHLOROPHENYL)(4-CHLOROPHENYL)ACETONITRILE", "inchikey": "GJYVIYJLSWIBLM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10Cl2N2/c15-10-3-1-9(2-4-10)13(8-17)12-6-5-11(18)7-14(12)16/h1-7,13H,18H2", "smiles": "N#CC(C1=CC=C(Cl)C=C1)C2=CC=C(N)C=C2Cl"}, {"compound_id": 3246342, "pref_name": "1,3,5-TRIAZINE, 2,4-DICHLORO-6-(METHYLTHIO)-", "inchikey": "MWPZLWRHHPWTFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3Cl2N3S/c1-10-4-8-2(5)7-3(6)9-4/h1H3", "smiles": "CSc1nc(Cl)nc(Cl)n1"}, {"compound_id": 3207833, "pref_name": "PENTAFLUOROIODOBENZENE", "inchikey": "OPYHNLNYCRZOGY-UHFFFAOYSA-N", "inchi": "InChI=1/C6F5I/c7-1-2(8)4(10)6(12)5(11)3(1)9", "smiles": "FC=1C(F)=C(F)C(I)=C(F)C1F"}, {"compound_id": 3251297, "pref_name": "TETRASODIUM 5,5'-[IMINOBIS[(1-HYDROXY-3-SULPHONATO-6,2-NAPHTHYLENE)AZO(5-METHOXY-2-METHYL-4,1-PHENYLENE)AZO]]BIS(SALICYLATE)", "inchikey": "RTRXPNPIAJNQFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H39N9O16S2/c1-23-13-37(41(74-3)21-35(23)54-52-29-7-11-39(60)33(19-29)49(64)65)56-58-45-43(76(68,69)70)17-25-15-27(5-9-31(25)47(45)62)51-28-6-10-32-26(16-28)18-44(77(71,72)73)46(48(32)63)59-57-38-14-24(2)36(22-42(38)75-4)55-53-30-8-12-40(61)34(20-30)50(66)67/h5-22,51,60-63H,1-4H3,(H,64,65)(H,66,67)(H,68,69,70)(H,71,72,73)", "smiles": "[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2ccc(O)c(c2)C([O-])=O)c(C)cc1N=Nc3c(O)c4ccc(Nc5ccc6c(O)c(N=Nc7cc(C)c(cc7OC)N=Nc8ccc(O)c(c8)C([O-])=O)c(cc6c5)[S]([O-])(=O)=O)cc4cc3[S]([O-])(=O)=O"}, {"compound_id": 3208431, "pref_name": "2-PYRIDINECARBOXALDEHYDE", "inchikey": "CSDSSGBPEUDDEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H", "smiles": "O=Cc1ccccn1"}, {"compound_id": 3234499, "pref_name": "PNU-159682", "inchikey": "WZFKYQVEFUDASY-BXGVMUGRSA-N", "inchi": "InChI=1S/C32H35NO13/c1-13-31-16(33-10-22(42-3)43-12-20(33)46-31)7-21(44-13)45-18-9-32(40,19(35)11-34)8-15-24(18)30(39)26-25(28(15)37)27(36)14-5-4-6-17(41-2)23(14)29(26)38/h4-6,13,16,18,20-22,31,34,37,39-40H,7-12H2,1-3H3/t13-,16-,18-,20?,21-,22?,31+,32-/m0/s1", "smiles": "C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@H]1C[C@@](Cc3c1c(c1c(C(=O)c4cccc(c4C1=O)OC)c3O)O)(C(=O)CO)O)N1CC(OC)OCC1O2"}, {"compound_id": 3200038, "pref_name": "2-[[4-[(2-CYANOETHYL)[2-[[4-(DIBUTYLAMINO)-6-FLUORO-1,3,5-TRIAZIN-2-YL]OXY]ETHYL]AMINO]PHENYL]AZO]-5-(PHENYLAZO)THIOPHENE-3-CARBONITRILE", "inchikey": "VJGMBVBSKSYWOW-UHFFFAOYSA-N", "inchi": "InChI=1/C33H36FN11OS/c1-3-5-18-45(19-6-4-2)32-37-31(34)38-33(39-32)46-22-21-44(20-10-17-35)28-15-13-27(14-16-28)41-43-30-25(24-36)23-29(47-30)42-40-26-11-8-7-9-12-26/h7-9,11-16,23H,3-6,10,18-22H2,1-2H3", "smiles": "N#CC=1C=C(N=NC=2C=CC=CC2)SC1N=NC3=CC=C(C=C3)N(CCC#N)CCOC4=NC(F)=NC(=N4)N(CCCC)CCCC"}, {"compound_id": 3196227, "pref_name": "2-PERFLUOROHEXYL ETHANOIC ACID", "inchikey": "LRWIIEJPCFNNCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23)", "smiles": "C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3198106, "pref_name": "SACCHARINATE", "inchikey": "CVHZOJJKTDOEJC-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/p-1", "smiles": "c1cccc2c1C(=O)[N-]S2(=O)=O"}, {"compound_id": 3251621, "pref_name": "M-[(P-FLUOROPHENYL)SULPHONYL]TOLUENE", "inchikey": "OTJNJSHIASASQC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11FO2S/c1-10-3-2-4-13(9-10)17(15,16)12-7-5-11(14)6-8-12/h2-9H,1H3", "smiles": "O=S(=O)(C1=CC=C(F)C=C1)C=2C=CC=C(C2)C"}, {"compound_id": 3216511, "pref_name": "(S)-P-(2-METHYLBUTYL)PHENYL P-(HEXYLOXY)BENZOATE", "inchikey": "GRCRRVLEAGHZGB-IBGZPJMESA-N", "inchi": "InChI=1/C24H32O3/c1-4-6-7-8-17-26-22-15-11-21(12-16-22)24(25)27-23-13-9-20(10-14-23)18-19(3)5-2/h9-16,19H,4-8,17-18H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)CC(C)CC)C2=CC=C(OCCCCCC)C=C2"}, {"compound_id": 3252963, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-5-[(2,4-DIBROMOPHENYL)AMINO]-4,8-DIHYDROXY-", "inchikey": "ROMDDSWHQOFEBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12Br2N2O4/c21-8-1-3-11(9(22)7-8)24-12-4-6-14(26)18-16(12)20(28)17-13(25)5-2-10(23)15(17)19(18)27/h1-7,24-26H,23H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(O)ccc(Nc3ccc(Br)cc3Br)c1C2=O"}, {"compound_id": 3246214, "pref_name": "PYRAZINE, 2-ETHYL-3-METHOXY-", "inchikey": "DPCILIMHENXHQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3", "smiles": "CCc1c(OC)nccn1"}, {"compound_id": 3454323, "pref_name": "2-CHLORO-N-(3-ISOPROPOXYPHENYL)NICOTINAMIDE", "inchikey": "MHQGPBVRTXPZDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2O2/c1-10(2)20-12-6-3-5-11(9-12)18-15(19)13-7-4-8-17-14(13)16/h3-10H,1-2H3,(H,18,19)", "smiles": "CC(C)Oc1cccc(NC(=O)c2cccnc2Cl)c1"}, {"compound_id": 3451662, "pref_name": "2-(4-METHOXYBENZYLIDENE)-N-PHENYLHYDRAZINECARBOXAMIDE", "inchikey": "XRWZKLFYEYRJAG-WJDWOHSUSA-N", "inchi": "InChI=1S/C15H15N3O2/c1-20-14-9-7-12(8-10-14)11-16-18-15(19)17-13-5-3-2-4-6-13/h2-11H,1H3,(H2,17,18,19)/b16-11-", "smiles": "COc1ccc(\\C=N/NC(=O)Nc2ccccc2)cc1"}, {"compound_id": 3239356, "pref_name": "LINDANE (G-HCH)", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "inchi": "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+", "smiles": "ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl"}, {"compound_id": 2321292, "pref_name": "BEPRIDIL", "inchikey": "UIEATEWHFDRYRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3", "smiles": "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1"}, {"compound_id": 3450538, "pref_name": "4-(3-METHYLISOXAZOL-5-YL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "DLJXVGRCOLWHQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O2/c1-8-6-11(16-13-8)12-10-5-3-2-4-9(10)7-15-14-12/h2-6H,7H2,1H3", "smiles": "Cc1cc(on1)C2=NOCc3ccccc23"}, {"compound_id": 3452350, "pref_name": "2[2-CHLORO,4-NITROPHENYLIMINO]-5-(PYRIDIN-2-YLMETHYLIDENE)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "PTFVUUMAWIEURO-QPEQYQDCSA-N", "inchi": "InChI=1S/C15H9ClN4O3S/c16-11-8-10(20(22)23)4-5-12(11)18-15-19-14(21)13(24-15)7-9-3-1-2-6-17-9/h1-8H,(H,18,19,21)/b13-7-", "smiles": "[O-][N+](=O)c1ccc(\\N=C/2\\NC(=O)\\C(=C\\c3ccccn3)\\S2)c(Cl)c1"}, {"compound_id": 3227312, "pref_name": "2,2'-OXYDIPROPAN-2-OL", "inchikey": "PRHCBRXAHBBRKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3/c1-5(2,7)9-6(3,4)8/h7-8H,1-4H3", "smiles": "CC(C)(O)OC(C)(C)O"}, {"compound_id": 3215158, "pref_name": "ROZEREM", "inchikey": "YLXDSYKOBKBWJQ-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1", "smiles": "CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3"}, {"compound_id": 3208835, "pref_name": "DIPENTYLAMINE", "inchikey": "JACMPVXHEARCBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23N/c1-3-5-7-9-11-10-8-6-4-2/h11H,3-10H2,1-2H3", "smiles": "CCCCCNCCCCC"}, {"compound_id": 3436245, "pref_name": "N-[3-(7-METHYL-COUMARIN-4-YLMETHOXY)-PHENYL]-ACETAMIDE", "inchikey": "XLSRULIWPYSJDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO4/c1-12-6-7-17-14(9-19(22)24-18(17)8-12)11-23-16-5-3-4-15(10-16)20-13(2)21/h3-10H,11H2,1-2H3,(H,20,21)", "smiles": "CC(=O)Nc1cccc(OCC2=CC(=O)Oc3cc(C)ccc23)c1"}, {"compound_id": 3457845, "pref_name": "N-[5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YL]-5-OXO-1-PHENYLPYRROLIDINE-3-CARBOXAMIDE", "inchikey": "QJDYPTRYVIRCQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4O4/c1-27-16-9-7-13(8-10-16)19-22-23-20(28-19)21-18(26)14-11-17(25)24(12-14)15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,21,23,26)", "smiles": "COc1ccc(cc1)c2oc(NC(=O)C3CN(C(=O)C3)c4ccccc4)nn2"}, {"compound_id": 3242638, "pref_name": "1-CYCLOPROPYL-6,7-DIFLUORO-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "KNEXGVPHPGXAGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F2NO3/c14-9-3-7-11(4-10(9)15)16(6-1-2-6)5-8(12(7)17)13(18)19/h3-6H,1-2H2,(H,18,19)", "smiles": "OC(=O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O"}, {"compound_id": 3206108, "pref_name": "6-OXAHEPTACYCLO[11.10.2.02,8.05,7.010,24.017,25.018,23]PENTACOSA-1(24),2(8),3,5(7),9,11,13(25),14,16,18,20,22-DODECAENE", "inchikey": "RNWHENHYLHGYSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H12O/c1-2-6-17-15(5-1)16-7-3-4-13-8-9-14-12-19-18(10-11-20-24(19)25-20)23(17)22(14)21(13)16/h1-12H", "smiles": "c1ccc2c(c1)c1cccc3ccc4cc5c(ccc6c5O6)c2c4c13"}, {"compound_id": 3232369, "pref_name": "BUTOPYRONOXYL", "inchikey": "OKIJSNGRQAOIGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h7H,4-6,8H2,1-3H3", "smiles": "CCCCOC(=O)C1=CC(=O)CC(C)(C)O1"}, {"compound_id": 3258806, "pref_name": "TETRAMETHRIN [(1R)-TRANS ISOMER]", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "inchi": "InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14-,15+/m1/s1", "smiles": "CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C"}, {"compound_id": 3240883, "pref_name": "HEXADECYL METHACRYLATE-OCTADECYL METHACRYLATE, COPOLYMER", "inchikey": "DPCZFLNQURFCBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O2.C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3/h2,4-20H2,1,3H3;2,4-18H2,1,3H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)C(C)=C.CCCCCCCCCCCCCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3199448, "pref_name": "8-HYDROXYCARVOTANACETONE", "inchikey": "DJOOMNLGIUGRKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8,12H,5-6H2,1-3H3", "smiles": "CC1=CCC(CC1=O)C(O)(C)C"}, {"compound_id": 3454931, "pref_name": "(E)-2-(2-((3,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "QYGRYGHXMFNAAM-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H22N2O3/c1-13-9-14(2)11-16(10-13)24-12-15-7-5-6-8-17(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(C)cc(C)c2"}, {"compound_id": 3237741, "pref_name": "ETHYL 1-METHYL-3-(4-METHYL-3-PENTENYL)CYCLOHEX-3-ENE-1-CARBOXYLATE", "inchikey": "YWGWPZZZWHDBPD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O2/c1-5-18-15(17)16(4)11-7-10-14(12-16)9-6-8-13(2)3/h8,10H,5-7,9,11-12H2,1-4H3", "smiles": "O=C(OCC)C1(C)CC(=CCC1)CCC=C(C)C"}, {"compound_id": 3209205, "pref_name": "N-TERT-BUTOXYCARBONYL-D-METHIONINE", "inchikey": "IMUSLIHRIYOHEV-SSDOTTSWSA-N", "inchi": "InChI=1/C10H19NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CCSC"}, {"compound_id": 3225322, "pref_name": "BUTANOYL FLUORIDE", "inchikey": "GSJWYIDMIRQHMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7FO/c1-2-3-4(5)6/h2-3H2,1H3", "smiles": "CCCC(=O)F"}, {"compound_id": 3440185, "pref_name": "METHYL N-(1-(4-CYANOPHENYL)-3-(2,6-DIFLUOROBENZOYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "OAZNNHYZRISNIQ-BRJLIKDPSA-N", "inchi": "InChI=1S/C20H17F2N5O4S2/c1-12(32-3)25-31-20(30)26(2)33-27(14-9-7-13(11-23)8-10-14)19(29)24-18(28)17-15(21)5-4-6-16(17)22/h4-10H,1-3H3,(H,24,28,29)/b25-12+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(cc2)C#N)\\C"}, {"compound_id": 3218085, "pref_name": "DIPIPANONE", "inchikey": "SVDHSZFEQYXRDC-UHFFFAOYSA-N", "inchi": "InChI=1/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3", "smiles": "O=C(CC)C(C=1C=CC=CC1)(C=2C=CC=CC2)CC(N3CCCCC3)C"}, {"compound_id": 3220219, "pref_name": "PHENOL, 2,2'-THIOBIS[4-CHLORO-6-NITRO-", "inchikey": "ZAOJWJAARUYTMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2N2O6S/c13-5-1-7(15(19)20)11(17)9(3-5)23-10-4-6(14)2-8(12(10)18)16(21)22/h1-4,17-18H", "smiles": "Oc1c(cc(Cl)cc1Sc1c(O)c(cc(Cl)c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3450849, "pref_name": "3-TERT-BUTYL-4-CHLORO-1-METHYL-N-(5-(PERFLUOROPROPYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "XDXUNSIOIHZCFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClF7N5OS/c1-11(2,3)7-5(15)6(27(4)26-7)8(28)23-10-25-24-9(29-10)12(16,17)13(18,19)14(20,21)22/h1-4H3,(H,23,25,28)", "smiles": "Cn1nc(c(Cl)c1C(=O)Nc2nnc(s2)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3222734, "pref_name": "2-ETHYL-1-(2,4,6-TRIMETHYLBENZOYL)-1H-IMIDAZOLE", "inchikey": "QLRYDIRQUQZTKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O/c1-5-13-16-6-7-17(13)15(18)14-11(3)8-10(2)9-12(14)4/h6-9H,5H2,1-4H3", "smiles": "CCc1nccn1C(=O)c1c(C)cc(C)cc1C"}, {"compound_id": 3228372, "pref_name": "PSEUDOURIDINE", "inchikey": "PTJWIQPHWPFNBW-GBNDHIKLSA-N", "inchi": "InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1", "smiles": "C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O"}, {"compound_id": 3212467, "pref_name": "2-[2-(2,3-DIHYDRO-1,5-DIMETHYL-3-OXO-2-PHENYL-1H-PYRAZOL-4-YL)-3-(3-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)PROP-1-ENYL]-6-METHOXY-3-METHYLBENZOTHIAZOLIUM IODIDE", "inchikey": "PFYFHWLUMWVNCA-UHFFFAOYSA-M", "inchi": "InChI=1/C31H29N4O2S2.HI/c1-20-30(31(36)35(34(20)4)22-11-7-6-8-12-22)21(17-28-32(2)24-13-9-10-14-26(24)38-28)18-29-33(3)25-16-15-23(37-5)19-27(25)39-29;/h6-19H,1-5H3;1H/q+1;/p-1", "smiles": "[I-].O=C1C(C(C=C2SC=3C=CC=CC3N2C)=CC=4SC=5C=C(OC)C=CC5[N+]4C)=C(N(N1C=6C=CC=CC6)C)C"}, {"compound_id": 3199876, "pref_name": "3-(BUTYLTHIO)PROPANE-1,2-DIOL", "inchikey": "GXPOMGCOBZJZAW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O2S/c1-2-3-4-10-6-7(9)5-8/h7-9H,2-6H2,1H3", "smiles": "OCC(O)CSCCCC"}, {"compound_id": 3448611, "pref_name": "THAXTOMIN A", "inchikey": "QRDNJYNIEGRRKV-PGRDOPGGSA-N", "inchi": "InChI=1S/C22H22N4O6/c1-24-18(10-14-12-23-16-7-4-8-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-5-3-6-15(27)9-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3/t18-,22+/m0/s1", "smiles": "CN1[C@@H](Cc2c[nH]c3cccc(c23)[N+](=O)[O-])C(=O)N(C)[C@@](O)(Cc4cccc(O)c4)C1=O"}, {"compound_id": 3195674, "pref_name": "QUINACRIDONE", "inchikey": "NRCMAYZCPIVABH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12N2O2/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24/h1-10H,(H,21,23)(H,22,24)", "smiles": "O=c1c2ccccc2[nH]c2cc3c(cc12)[nH]c1ccccc1c3=O"}, {"compound_id": 3253175, "pref_name": "2,2-DICHLORO-2-FLUOROETHANOL", "inchikey": "LJTFLXOWPJPVCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl2FO/c3-2(4,5)1-6/h6H,1H2", "smiles": "C(C(Cl)(Cl)F)O"}, {"compound_id": 3219676, "pref_name": "BENZENAMINE, 4-METHYL-N-PHENYL-", "inchikey": "AGHYMXKKEXDUTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10,14H,1H3", "smiles": "Cc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3443614, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(4-METHOXYPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "DPWVNGHUYUVTAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23ClN4O6S/c1-39-19-8-4-18(5-9-19)32-40(37,38)20-10-6-17(7-11-20)31-28(36)23-16-33(13-14-34)26-21-3-2-12-30-25(21)24(29)15-22(26)27(23)35/h2-12,15-16,32,34H,13-14H2,1H3,(H,31,36)", "smiles": "COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(Cl)c5ncccc45)C3=O)cc2)cc1"}, {"compound_id": 3241514, "pref_name": "TANIPLON", "inchikey": "OYKONKGGKFFMDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5O2/c1-8-15-12(18-21-8)10-7-19-11-6-4-3-5-9(11)13(20-2)17-14(19)16-10/h7H,3-6H2,1-2H3", "smiles": "COc1nc2nc(cn2c3CCCCc13)c4noc(C)n4"}, {"compound_id": 3255344, "pref_name": "INDAZOLE-3-CARBOXYLIC ACID", "inchikey": "BHXVYTQDWMQVBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c11-8(12)7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)(H,11,12)", "smiles": "OC(=O)c1n[nH]c2ccccc12"}, {"compound_id": 3434331, "pref_name": "1,1'-(PIPERAZINE-1,4-DIYLBIS(METHYLENE))BIS(4-(4-METHOXYBENZYLIDENEAMINO)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE)", "inchikey": "RIDGCPBVMDLPMQ-KTGRAOHMSA-N", "inchi": "InChI=1S/C28H28F6N10O2S2/c1-45-21-7-3-19(4-8-21)15-35-43-23(27(29,30)31)37-41(25(43)47)17-39-11-13-40(14-12-39)18-42-26(48)44(24(38-42)28(32,33)34)36-16-20-5-9-22(46-2)10-6-20/h3-10,15-16H,11-14,17-18H2,1-2H3/b35-15+,36-16+", "smiles": "COc1ccc(\\C=N\\N2C(=S)N(CN3CCN(CN4N=C(N(\\N=C\\c5ccc(OC)cc5)C4=S)C(F)(F)F)CC3)N=C2C(F)(F)F)cc1"}, {"compound_id": 3202569, "pref_name": "N-PHENYL-1H-1,2,4-TRIAZOLE-3,5-DIAMINE", "inchikey": "SFXBTXYONCDQJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N5/c9-7-11-8(13-12-7)10-6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12,13)", "smiles": "C1=CC=C(C=C1)NC2=NNC(=N2)N"}, {"compound_id": 2123414, "pref_name": "CHLOROPROCAINE HYDROCHLORIDE", "inchikey": "SZKQYDBPUCZLRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H", "smiles": "CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.Cl"}, {"compound_id": 3460838, "pref_name": "4-{4-[(5-{1,2-DITHIOLAN-3-YL}-1-OXOPENTYL)AMINO]BUTYL}AMINO-2,3-DIMETHYL-5,6,7,8-TETRAHYDROTHIENO[2,3-B]QUINOLINE", "inchikey": "VSAQYDUAMVZEBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37N3OS3/c1-17-18(2)31-25-23(17)24(20-10-4-5-11-21(20)28-25)27-15-8-7-14-26-22(29)12-6-3-9-19-13-16-30-32-19/h19H,3-16H2,1-2H3,(H,26,29)(H,27,28)", "smiles": "Cc1sc2nc3CCCCc3c(NCCCCNC(=O)CCCCC4CCSS4)c2c1C"}, {"compound_id": 3230356, "pref_name": "METHYL 2-({4-[2-(2-BROMO-4,6-DINITROPHENYL)DIAZEN-1-YL]-5-ACETAMIDO-2-METHOXYPHENYL}(2-METHOXY-2-OXOETHYL)AMINO)ACETATE", "inchikey": "TWMVKFBKKKQSHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21BrN6O10/c1-11(29)23-14-7-16(26(9-19(30)37-3)10-20(31)38-4)18(36-2)8-15(14)24-25-21-13(22)5-12(27(32)33)6-17(21)28(34)35/h5-8H,9-10H2,1-4H3,(H,23,29)", "smiles": "COC(=O)CN(CC(=O)OC)c1cc(NC(C)=O)c(cc1OC)N=Nc1c(Br)cc(cc1[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 2126046, "pref_name": "BMS-986142", "inchikey": "ZRYMMWAJAFUANM-INIZCTEOSA-N", "inchi": "InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1", "smiles": "Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O"}, {"compound_id": 2126189, "pref_name": "CEFTIZOXIME", "inchikey": "NNULBSISHYWZJU-LLKWHZGFSA-N", "inchi": "InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1"}, {"compound_id": 3218485, "pref_name": "4-BROMO-A-ETHYLBENZYL ALCOHOL", "inchikey": "QLMFTKHAIDWIDC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3", "smiles": "BrC1=CC=C(C=C1)C(O)CC"}, {"compound_id": 3215167, "pref_name": "BENZYLTRIMETHYLAMMONIUM", "inchikey": "YOUGRGFIHBUKRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1", "smiles": "C[N+](C)(C)Cc1ccccc1"}, {"compound_id": 3223760, "pref_name": "C.I. DIRECT RED 80", "inchikey": "DKTSEHNTNVXHGW-UVKHEJMHSA-N", "inchi": "InChI=1S/C45H32N10O21S6/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64/h1-22,41-42H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b50-48?,51-49?,54-52+,55-53+", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc(cc1)N=Nc2ccc(NN=C3C(=O)c4ccc(NC(=O)Nc5ccc6C(=O)C(=N/Nc7ccc(cc7[S]([O-])(=O)=O)N=Nc8ccc(cc8)[S]([O-])(=O)=O)C(=Cc6c5)[S]([O-])(=O)=O)cc4C=C3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O"}, {"compound_id": 3432898, "pref_name": "BUTYL 3-(4-HYDROXY-3-METHOXYPHENYL)ACRYLATE", "inchikey": "JTQRZRRDNZAHMH-SOFGYWHQSA-N", "inchi": "InChI=1S/C14H18O4/c1-3-4-9-18-14(16)8-6-11-5-7-12(15)13(10-11)17-2/h5-8,10,15H,3-4,9H2,1-2H3/b8-6+", "smiles": "CCCCOC(=O)\\C=C\\c1ccc(O)c(OC)c1"}, {"compound_id": 3225272, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-DIHYDROXY-4-[[(2-HYDROXYETHYL)PHENYL]AMINO]-5-NITRO-", "inchikey": "CFPXMCKUVHXIKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N2O7/c25-10-9-11-1-3-12(4-2-11)23-13-5-7-15(26)19-17(13)21(28)18-14(24(30)31)6-8-16(27)20(18)22(19)29/h1-8,23,25-27H,9-10H2", "smiles": "OCCc1ccc(Nc2c3C(=O)c4c(ccc(O)c4C(=O)c3c(O)cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3446803, "pref_name": "PROPYLENE GLYCOL-1,2-DIBUTANOATE", "inchikey": "RWNOITVZTGQIRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-4-6-10(12)14-8-9(3)15-11(13)7-5-2/h9H,4-8H2,1-3H3", "smiles": "CCCC(=O)OCC(C)OC(=O)CCC"}, {"compound_id": 3213512, "pref_name": "2-CHLORO-1,4-DIAMINOBENZENE", "inchikey": "MGLZGLAFFOMWPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)", "smiles": "Nc1ccc(N)c(Cl)c1.O[S](O)(=O)=O"}, {"compound_id": 3445465, "pref_name": "HOLSTIINE", "inchikey": "BLJOXWGKDCMTMU-PGBKOQGOSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-3-13-11-23(2)9-8-22-16-6-4-5-7-17(16)24-19(22)15(14(13)10-18(22)25)12-28-21(27)20(24)26/h3-7,14-15,19,21,27H,8-12H2,1-2H3/b13-3-/t14-,15+,19-,21-,22+/m0/s1", "smiles": "C\\C=C/1\\CN(C)CC[C@@]23[C@@H]4[C@H](CO[C@H](O)C(=O)N4c5ccccc25)[C@H]1CC3=O"}, {"compound_id": 3426640, "pref_name": "6-CHLORO-7-(4-FLUOROPHENYLAMINO)ISOQUINOLINE-5,8-DIONE ", "inchikey": "MWFXHPQYQACGAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8ClFN2O2/c16-12-13(19-9-3-1-8(17)2-4-9)15(21)11-7-18-6-5-10(11)14(12)20/h1-7,19H", "smiles": "Fc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1"}, {"compound_id": 3201800, "pref_name": "3H-1,2-DITHIOLE-3-THIONE, 4-PHENYL-", "inchikey": "UKPKVVDYQDZSTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6S3/c10-9-8(6-11-12-9)7-4-2-1-3-5-7/h1-6H", "smiles": "S=C1SSC=C1c2ccccc2"}, {"compound_id": 3215205, "pref_name": "4,5-DIBROMOTHENOIC ACID", "inchikey": "USFXRYVNRUMABJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2Br2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)", "smiles": "OC(=O)c1cc(Br)c(Br)s1"}, {"compound_id": 3433857, "pref_name": "1-(2-PHENOXYACETYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "UIYPJEVBJSOWTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3/c1-13(2)19-15-10-6-7-11-16(15)20(18(19)22)17(21)12-23-14-8-4-3-5-9-14/h3-11H,1,12H2,2H3", "smiles": "CC(=C)N1C(=O)N(C(=O)COc2ccccc2)c3ccccc13"}, {"compound_id": 2128717, "pref_name": "YOHIMBINE HYDROCHLORIDE", "inchikey": "PIPZGJSEDRMUAW-VJDCAHTMSA-N", "inchi": "InChI=1S/C21H26N2O3.ClH/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;/h2-5,12,15,17-19,22,24H,6-11H2,1H3;1H/t12-,15-,17-,18-,19+;/m0./s1", "smiles": "COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O.Cl"}, {"compound_id": 3217697, "pref_name": "1-HEXANESULFONAMIDE, N-ETHYL-1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUORO-N-(2-HYDROXYETHYL)-", "inchikey": "SSGYCIQAXNQIBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10F13NO3S/c1-2-24(3-4-25)28(26,27)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h25H,2-4H2,1H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCO)C"}, {"compound_id": 3439093, "pref_name": "2-(1,3-DIOXOISOINDOLIN-2-YL)BENZONITRILE", "inchikey": "OJYFCZCIKOVPIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8N2O2/c16-9-10-5-1-4-8-13(10)17-14(18)11-6-2-3-7-12(11)15(17)19/h1-8H", "smiles": "O=C1N(C(=O)c2ccccc12)c3ccccc3C#N"}, {"compound_id": 2125091, "pref_name": "PRUCALOPRIDE SUCCINATE", "inchikey": "QZRSNVSQLGRAID-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3O3.C4H6O4/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14;5-3(6)1-2-4(7)8/h11-12H,2-10,20H2,1H3,(H,21,23);1-2H2,(H,5,6)(H,7,8)", "smiles": "COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.O=C(O)CCC(=O)O"}, {"compound_id": 3222056, "pref_name": "N-BUTYL-2-CHLORO-5-NITROBENZAMIDE", "inchikey": "YDKDPVDEANOMEE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13ClN2O3/c1-2-3-6-13-11(15)9-7-8(14(16)17)4-5-10(9)12/h4-5,7H,2-3,6H2,1H3,(H,13,15)", "smiles": "O=C(NCCCC)C1=CC(=CC=C1Cl)[N+](=O)[O-]"}, {"compound_id": 3427896, "pref_name": "4-(3-(2-(DIMETHYLAMINO)ETHYL)-1H-INDOL-1-YLSULFONYL)ANILINE ", "inchikey": "FBZNHEBASSSMLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O2S/c1-20(2)12-11-14-13-21(18-6-4-3-5-17(14)18)24(22,23)16-9-7-15(19)8-10-16/h3-10,13H,11-12,19H2,1-2H3", "smiles": "CN(C)CCc1cn(c2ccccc12)S(=O)(=O)c3ccc(N)cc3"}, {"compound_id": 3226580, "pref_name": "2-[[5,5-DIMETHYL-3-[[3-(3-SULPHONATOPROPYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]CYCLOHEX-2-EN-1-YLIDENE]METHYL]-3-ETHYLBENZOTHIAZOLIUM", "inchikey": "YRFUOEGOPWKHQT-UHFFFAOYSA-N", "inchi": "InChI=1/C29H32N2O3S3/c1-4-30-23-10-5-7-12-25(23)35-27(30)17-21-16-22(20-29(2,3)19-21)18-28-31(14-9-15-37(32,33)34)24-11-6-8-13-26(24)36-28/h5-8,10-13,16-18H,4,9,14-15,19-20H2,1-3H3", "smiles": "O=S(=O)([O-])CCCN1C(SC=2C=CC=CC21)=CC3=CC(=CC=4SC=5C=CC=CC5[N+]4CC)CC(C)(C)C3"}, {"compound_id": 3239074, "pref_name": "4-[BIS(2-ETHYLHEXYL)AMINO]-4-OXO-2-BUTENOIC ACID", "inchikey": "NKMCVFGPISGASH-UHFFFAOYSA-N", "inchi": "InChI=1/C20H37NO3/c1-5-9-11-17(7-3)15-21(19(22)13-14-20(23)24)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3,(H,23,24)", "smiles": "O=C(O)C=CC(=O)N(CC(CC)CCCC)CC(CC)CCCC"}, {"compound_id": 3446298, "pref_name": "(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(3-BENZYL-1-(4-METHOXYPHENETHYL)UREIDO)-4-(METHYLTHIO)BUTANAMIDE", "inchikey": "AMENWTHLAFUQKW-GVMHXILBSA-N", "inchi": "InChI=1S/C39H50N4O8S/c1-39(2)50-35-34(48-25-28-13-9-6-10-14-28)33(49-37(35)51-39)30(23-32(40)44)42-36(45)31(20-22-52-4)43(21-19-26-15-17-29(47-3)18-16-26)38(46)41-24-27-11-7-5-8-12-27/h5-18,30-31,33-35,37H,19-25H2,1-4H3,(H2,40,44)(H,41,46)(H,42,45)/t30-,31-,33-,34+,35-,37-/m0/s1", "smiles": "COc1ccc(CCN([C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc4ccccc4)C(=O)NCc5ccccc5)cc1"}, {"compound_id": 3235184, "pref_name": "N,N-BIS(2-HYDROXYETHYL)TETRADECANAMIDE", "inchikey": "SKDZEPBJPGSFHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)19(14-16-20)15-17-21/h20-21H,2-17H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)N(CCO)CCO"}, {"compound_id": 3433445, "pref_name": "(Z)-3-BENZYL-5-(2-METHYLBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "YAFKCLKXBOUMKJ-PDGQHHTCSA-N", "inchi": "InChI=1S/C19H16O2/c1-14-7-5-6-10-16(14)12-18-13-17(19(20)21-18)11-15-8-3-2-4-9-15/h2-10,12-13H,11H2,1H3/b18-12-", "smiles": "Cc1ccccc1\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3"}, {"compound_id": 3450992, "pref_name": "RAC-2-(FLUOROACETYLAMINO)-3-(2-FURYL)PROPANOIC ACID", "inchikey": "UTNZYJFZVKMCLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10FNO4/c10-5-8(12)11-7(9(13)14)4-6-2-1-3-15-6/h1-3,7H,4-5H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)C(Cc1occc1)NC(=O)CF"}, {"compound_id": 3242898, "pref_name": "3 BETA,15 BETA,17 ALPHA-TRIHYDROXY-5-PREGNEN-20-ONE", "inchikey": "VWUZUCWRCBMJNW-YZUCACDQSA-N", "inchi": "InChI=1S/C21H32O4/c1-12(22)21(25)11-17(24)18-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(18,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16-,17+,18+,19-,20-,21-/m0/s1", "smiles": "CC(=O)[C@@]1(O)C[C@@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3444401, "pref_name": "6-METHOXY-3,7-DIMETHYLISOCHROMAN-8-OL", "inchikey": "OQMJILQCXYKZEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-7-4-9-5-11(14-3)8(2)12(13)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3", "smiles": "COc1cc2CC(C)OCc2c(O)c1C"}, {"compound_id": 3254889, "pref_name": "ETHANONE, 1-BICYCLO[2.2.1]HEPT-5-EN-2-YL-, OXIME", "inchikey": "BKMAIDRLVDHVHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-6(10-11)9-5-7-2-3-8(9)4-7/h2-3,7-9,11H,4-5H2,1H3", "smiles": "C/C(=N/O)C1CC2CC1C=C2"}, {"compound_id": 3217945, "pref_name": "2-PYRIDINECARBOXALDEHYDE, 2-QUINOLINYLHYDRAZONE", "inchikey": "RQKUHYQNHJJIFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4/c1-2-7-14-12(5-1)8-9-15(18-14)19-17-11-13-6-3-4-10-16-13/h1-11H,(H,18,19)/b17-11+", "smiles": "N(/N=C/c1ncccc1)c1ccc2ccccc2n1"}, {"compound_id": 3460013, "pref_name": "(2Z,4Z)-N-(4-ETHYLPHENYL)-8-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "HIXYMSKSGPRSHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4S/c1-3-14-5-7-17(8-6-14)22-20-24-21-12-16-11-15-10-13(2)4-9-18(15)23-19(16)25-20/h4-12H,3H2,1-2H3,(H,22,24)", "smiles": "CCc1ccc(NC2=NN=Cc3cc4cc(C)ccc4nc3S2)cc1"}, {"compound_id": 3458446, "pref_name": "N'-[(4-METHYLPHENYL)METHYLIDENE]PIPERAZINE-1-CARBOTHIOHYDRAZIDE", "inchikey": "OLUJTYXIKDCBLD-XNTDXEJSSA-N", "inchi": "InChI=1S/C13H18N4S/c1-11-2-4-12(5-3-11)10-15-16-13(18)17-8-6-14-7-9-17/h2-5,10,14H,6-9H2,1H3,(H,16,18)/b15-10+", "smiles": "Cc1ccc(\\C=N\\NC(=S)N2CCNCC2)cc1"}, {"compound_id": 3235116, "pref_name": "2-BROMO-4'-(TRIFLUOROMETHYL)ACETOPHENONE", "inchikey": "HEMROKPXTCOASZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6BrF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h1-4H,5H2", "smiles": "FC(F)(F)c1ccc(cc1)C(=O)CBr"}, {"compound_id": 3229225, "pref_name": "1-M-TOLYLSEMICARBAZIDE", "inchikey": "CWLVXOXYLODUHV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11N3O/c1-6-3-2-4-7(5-6)10-11-8(9)12/h2-5,10H,1H3,(H3,9,11,12)", "smiles": "O=C(N)NNC1=CC=CC(=C1)C"}, {"compound_id": 2318657, "pref_name": "OXETHAZAINE", "inchikey": "FTLDJPRFCGDUFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3", "smiles": "CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1"}, {"compound_id": 3443863, "pref_name": "3-(4-BROMOPHENYLAMINO)METHYL-2-CHLOROQUINOLINE", "inchikey": "JIMDCCIQGVRTMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12BrClN2/c17-13-5-7-14(8-6-13)19-10-12-9-11-3-1-2-4-15(11)20-16(12)18/h1-9,19H,10H2", "smiles": "Clc1nc2ccccc2cc1CNc3ccc(Br)cc3"}, {"compound_id": 2324514, "pref_name": "VAROGLUTAMSTAT", "inchikey": "XHIKZWOEFZENIX-GOSISDBHSA-N", "inchi": "InChI=1S/C19H20N4O2/c1-2-9-25-15-6-3-13(4-7-15)18-11-20-19(24)23(18)14-5-8-16-17(10-14)22-12-21-16/h3-8,10,12,18H,2,9,11H2,1H3,(H,20,24)(H,21,22)/t18-/m1/s1", "smiles": "CCCOc1ccc([C@H]2CNC(=O)N2c2ccc3[nH]cnc3c2)cc1"}, {"compound_id": 3212195, "pref_name": "DICLOFENAC-GLUKURONIDE", "inchikey": "BXYGZJMOJYSHOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21Cl2NO7/c21-11-5-3-6-12(22)16(11)23-13-7-2-1-4-10(13)8-15(25)30-20-19(28)18(27)17(26)14(9-24)29-20/h1-7,14,17-20,23-24,26-28H,8-9H2", "smiles": "OCC1OC(OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)C(O)C(O)C1O"}, {"compound_id": 3202294, "pref_name": "1,2,3,4-TETRAHYDRO-1-(3-PYRIDYLCARBONYL)QUINOLIN-8-OL", "inchikey": "GUQABSUKMJPZHH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N2O2/c18-13-7-1-4-11-6-3-9-17(14(11)13)15(19)12-5-2-8-16-10-12/h1-2,4-5,7-8,10,18H,3,6,9H2", "smiles": "O=C(C=1C=NC=CC1)N2C=3C(O)=CC=CC3CCC2"}, {"compound_id": 3460673, "pref_name": "4-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-3-(4-NITROPHENYL)-1-PHENYL-1H-PYRAZOLE", "inchikey": "VSIMQGNTXCYRQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19N5O2/c1-18-16-24(29(26-18)21-10-6-3-7-11-21)23-17-28(20-8-4-2-5-9-20)27-25(23)19-12-14-22(15-13-19)30(31)32/h2-17H,1H3", "smiles": "Cc1cc(c2cn(nc2c3ccc(cc3)[N+](=O)[O-])c4ccccc4)n(n1)c5ccccc5"}, {"compound_id": 3441533, "pref_name": "6-(ETHYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "UBZNGSQPJUTNAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4S2/c1-2-8-7-10-5-4(3-9-11-5)6(12)13-7/h3H,2H2,1H3,(H2,8,9,10,11)", "smiles": "CCNC1=Nc2[nH]ncc2C(=S)S1"}, {"compound_id": 3439957, "pref_name": "3-BROMO-N-METHYLBOLDINE IODIDE", "inchikey": "NWFGVMRZCFMSMX-ZOWNYOTGSA-N", "inchi": "InChI=1S/C20H22BrNO4.HI/c1-22(2)6-5-11-16-13(22)7-10-8-14(23)15(25-3)9-12(10)17(16)20(26-4)19(24)18(11)21;/h8-9,13H,5-7H2,1-4H3,(H-,23,24);1H/t13-;/m0./s1", "smiles": "[I-].COc1cc2c(C[C@H]3c4c(CC[N+]3(C)C)c(Br)c(O)c(OC)c24)cc1O"}, {"compound_id": 3433502, "pref_name": "(E,E)-ALPHA-(METHOXYIMINO)-N-METHYL-2-[(((1-(1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL]PHENYLACETAMIDE", "inchikey": "HFHHFULFAGHDDL-GFUUNDCYSA-N", "inchi": "InChI=1S/C22H23N3O3/c1-15(19-12-16-8-4-5-9-17(16)13-19)24-28-14-18-10-6-7-11-20(18)21(25-27-3)22(26)23-2/h4-12H,13-14H2,1-3H3,(H,23,26)/b24-15+,25-21+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1CO\\N=C(/C)\\C2=Cc3ccccc3C2"}, {"compound_id": 3218732, "pref_name": "TEBUFENPYRAD", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)", "smiles": "CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C"}, {"compound_id": 3431907, "pref_name": "ALPHA-THUJAPLICIN", "inchikey": "TUFYVOCKVJOUIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12)", "smiles": "CC(C)C1=C(O)C(=O)C=CC=C1"}, {"compound_id": 3446945, "pref_name": "N-ETHYL-1-METHYL-3-(4-(METHYLTHIO)BENZYLOXY)-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "BYNNWMWCNADMMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O2S/c1-5-11-21(6-2)18(22)16-12-20(3)19-17(16)23-13-14-7-9-15(24-4)10-8-14/h7-10,12H,5-6,11,13H2,1-4H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCc2ccc(SC)cc2"}, {"compound_id": 3254409, "pref_name": "(S)-4-METHYLOXAZOLIDINE-2,5-DIONE", "inchikey": "DTETYCNJKAUROO-REOHCLBHSA-N", "inchi": "InChI=1S/C4H5NO3/c1-2-3(6)8-4(7)5-2/h2H,1H3,(H,5,7)/t2-/m1/s1", "smiles": "CC1NC(=O)OC1=O"}, {"compound_id": 3242079, "pref_name": "1H-IMIDAZOLE-2-CARBONITRILE, 5-CHLORO-4-(4-METHYLPHENYL)-", "inchikey": "AHLIZUWPYRQFHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClN3/c1-7-2-4-8(5-3-7)10-11(12)15-9(6-13)14-10/h2-5H,1H3,(H,14,15)", "smiles": "Cc1ccc(cc1)-c1nc([nH]c1Cl)C#N"}, {"compound_id": 3222697, "pref_name": "ATHAMANTIN", "inchikey": "KPLBOWKEQXYXSD-PKTZIBPZSA-N", "inchi": "InChI=1S/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3/t22-,23+/m1/s1", "smiles": "CC(C)CC(=O)O[C@H]1[C@H](OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)CC(C)C"}, {"compound_id": 3255900, "pref_name": "1-AMINO-5-((7-OXO-7H-BENZ(DE)ANTHRACEN-3-YL)AMINO)ANTHRAQUINONE", "inchikey": "GOIRGOFDFRJVMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H18N2O3/c32-23-12-4-10-21-27(23)30(35)22-11-5-13-25(28(22)31(21)36)33-24-15-14-17-16-6-1-2-7-18(16)29(34)20-9-3-8-19(24)26(17)20/h1-15,33H,32H2", "smiles": "Nc1c2C(=O)c3cccc(Nc4ccc5c6c(cccc6)C(=O)c6cccc4c56)c3C(=O)c2ccc1"}, {"compound_id": 3226576, "pref_name": "(9Z,12Z,15Z)-9,12,15-OCTADECATRIENAMIDE", "inchikey": "NHUOWASJBBPFMB-PDBXOOCHSA-N", "inchi": "InChI=1/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H2,19,20)", "smiles": "O=C(N)CCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 3254579, "pref_name": "1,1'-(1,2-DIETHYL-1,2-DIMETHYLETHYLENE)BISBENZENE", "inchikey": "WQJUBZMZVKITBU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H26/c1-5-19(3,17-13-9-7-10-14-17)20(4,6-2)18-15-11-8-12-16-18/h7-16H,5-6H2,1-4H3", "smiles": "C=1C=CC(=CC1)C(C)(CC)C(C=2C=CC=CC2)(C)CC"}, {"compound_id": 3197359, "pref_name": "POTASSIUM 2-(4-CHLOROPHENYL)-1-ETHYL-1,4-DIHYDRO-6-METHYL-4-OXO-3", "inchikey": "GQFJDWYHPRLNHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNO3/c1-3-17-9(2)8-12(18)13(15(19)20)14(17)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3,(H,19,20)", "smiles": "[K+].CCN1C(=CC(=O)C(=C1c2ccc(Cl)cc2)C([O-])=O)C"}, {"compound_id": 3245156, "pref_name": "DISODIUM 2,2'-(9,10-DIOXOANTHRACENE-1,4-DIYLDIIMINO)BIS(5-BUTYLBENZENESULPHONATE", "inchikey": "BOXAUJCFZBSNKZ-UHFFFAOYSA-L", "inchi": "InChI=1/C34H34N2O8S2.2Na/c1-3-5-9-21-13-15-25(29(19-21)45(39,40)41)35-27-17-18-28(32-31(27)33(37)23-11-7-8-12-24(23)34(32)38)36-26-16-14-22(10-6-4-2)20-30(26)46(42,43)44;;/h7-8,11-20,35-36H,3-6,9-10H2,1-2H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/rC34H32N2Na2O8S2/c1-3-5-9-21-13-15-25(29(19-21)47(41,42)45-37)35-27-17-18-28(32-31(27)33(39)23-11-7-8-12-24(23)34(32)40)36-26-16-14-22(10-6-4-2)20-30(26)48(43,44)46-38/h7-8,11-20,35-36H,3-6,9-10H2,1-2H3", "smiles": "CCCCc1ccc(Nc2ccc(Nc3ccc(CCCC)cc3S(=O)(=O)O[Na])c4C(=O)c5ccccc5C(=O)c24)c(c1)S(=O)(=O)O[Na]"}, {"compound_id": 3214653, "pref_name": "CHANDONIUM IODIDE", "inchikey": "JSIHCKINONIDNP-BEQZQCNLSA-N", "inchi": "InChI=1S/C26H46N2/c1-25-14-12-21(28(5)17-6-7-18-28)19-20(25)10-11-22-23(25)13-15-26(2)24(22)9-8-16-27(26,3)4/h10,21-24H,6-9,11-19H2,1-5H3/q+2/t21-,22+,23-,24-,25-,26-/m0/s1", "smiles": "[I-].[I-].C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC[N+]4(C)C)[N+]5(C)CCCC5"}, {"compound_id": 3446184, "pref_name": "5-(4-CHLOROPHENYL)-N-(1,3-DIOXOISOINDOLIN-2-YL)ISOXAZOLE-3-CARBOXAMIDE", "inchikey": "GJNRCNLAZRFOKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10ClN3O4/c19-11-7-5-10(6-8-11)15-9-14(21-26-15)16(23)20-22-17(24)12-3-1-2-4-13(12)18(22)25/h1-9H,(H,20,23)", "smiles": "Clc1ccc(cc1)c2onc(c2)C(=O)NN3C(=O)c4ccccc4C3=O"}, {"compound_id": 3212209, "pref_name": "5-(BENZOTHIAZOL-2-YLTHIO)-3-PHENYL-1,3,4-THIADIAZOLE-2(3H)-THIONE", "inchikey": "GLDUYWAMKOSGDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9N3S4/c19-15-18(10-6-2-1-3-7-10)17-14(22-15)21-13-16-11-8-4-5-9-12(11)20-13/h1-9H", "smiles": "S=c1sc(Sc2nc3c(s2)cccc3)nn1c1ccccc1"}, {"compound_id": 3450841, "pref_name": "3-SEC-BUTYL-4-CHLORO-1-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ICAOBQPPGJOGPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClF3N5OS/c1-4-5(2)7-6(13)8(21(3)20-7)9(22)17-11-19-18-10(23-11)12(14,15)16/h5H,4H2,1-3H3,(H,17,19,22)", "smiles": "CCC(C)c1nn(C)c(C(=O)Nc2nnc(s2)C(F)(F)F)c1Cl"}, {"compound_id": 3253216, "pref_name": "1,2-ETHANEDIAMINE, N,N'-BIS(PHENYLMETHYLENE)-", "inchikey": "QBAKBJNOARBSGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2/b17-13-,18-14+", "smiles": "C(CN=Cc1ccccc1)N=Cc1ccccc1"}, {"compound_id": 3430303, "pref_name": "BENZYL-[2-(4-METHANESULFONYLPHENYL)-6-METHOXYPYRIMIDIN-4-YL]AMINE ", "inchikey": "DOQVKLKAKMSXTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O3S/c1-25-18-12-17(20-13-14-6-4-3-5-7-14)21-19(22-18)15-8-10-16(11-9-15)26(2,23)24/h3-12H,13H2,1-2H3,(H,20,21,22)", "smiles": "COc1cc(NCc2ccccc2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 2318800, "pref_name": "MOFAROTENE", "inchikey": "OUQPTBCOEKUHBH-LSDHQDQOSA-N", "inchi": "InChI=1S/C29H39NO2/c1-22(24-8-11-26-27(21-24)29(4,5)13-12-28(26,2)3)20-23-6-9-25(10-7-23)32-19-16-30-14-17-31-18-15-30/h6-11,20-21H,12-19H2,1-5H3/b22-20+", "smiles": "C/C(=C\\c1ccc(OCCN2CCOCC2)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C"}, {"compound_id": 3454378, "pref_name": "N,N-DIMETHYL-4-PHENYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "CTKBIEGQZOJSPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11Cl3N4/c1-19(2)11-17-9(8-6-4-3-5-7-8)16-10(18-11)12(13,14)15/h3-7H,1-2H3", "smiles": "CN(C)c1nc(nc(n1)C(Cl)(Cl)Cl)c2ccccc2"}, {"compound_id": 3246182, "pref_name": "DIBENZO(A,E)PYRENE", "inchikey": "KGHMWBNEMFNJFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-8-17-16(6-1)14-22-19-10-4-3-9-18(19)20-11-5-7-15-12-13-21(17)24(22)23(15)20/h1-14H", "smiles": "c1cc2c(cc1)c1cc3ccccc3c3ccc4cccc2c4c13"}, {"compound_id": 3222871, "pref_name": "N,N,N',N'-TETRAMETHYLGLUTARAMIDE", "inchikey": "WFXSOGZBNQWNIV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18N2O2/c1-10(2)8(12)6-5-7-9(13)11(3)4/h5-7H2,1-4H3", "smiles": "O=C(N(C)C)CCCC(=O)N(C)C"}, {"compound_id": 3228716, "pref_name": "5-NITRO-2-FURALDEHYDE (5-NITROFURFURYLENE)HYDRAZONE", "inchikey": "LIELVKLOFLWIGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6N4O6/c15-13(16)9-3-1-7(19-9)5-11-12-6-8-2-4-10(20-8)14(17)18/h1-6H", "smiles": "O=N(=O)C=1OC(C=NN=CC=2OC(=CC2)N(=O)=O)=CC1"}, {"compound_id": 3222775, "pref_name": "5-(HYDROXYMETHYL-2-FUROYL)GLYCINE", "inchikey": "HBULKUDERNWOBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO5/c10-4-5-1-2-6(14-5)8(13)9-3-7(11)12/h1-2,10H,3-4H2,(H,9,13)(H,11,12)", "smiles": "OCC1=CC=C(O1)C(=O)NCC(O)=O"}, {"compound_id": 3244455, "pref_name": "ETHANETHIOIC ACID, S-(2,5-DIMETHYL-3-FURANYL) ESTER", "inchikey": "LULNJORVPBVGRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2S/c1-5-4-8(6(2)10-5)11-7(3)9/h4H,1-3H3", "smiles": "CC(=O)Sc1c(C)oc(C)c1"}, {"compound_id": 3215869, "pref_name": "BECLOTIAMINE", "inchikey": "QNJSQRKKBAWIPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClN4S/c1-8-11(3-4-13)18-7-17(8)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/q+1", "smiles": "[Cl-].Cc1ncc(C[n+]2csc(CCCl)c2C)c(N)n1"}, {"compound_id": 3201208, "pref_name": "BUTYL 4-NITROBENZOATE", "inchikey": "DVTGVOHTTDVRJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-2-3-8-16-11(13)9-4-6-10(7-5-9)12(14)15/h4-7H,2-3,8H2,1H3", "smiles": "CCCCOC(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3242386, "pref_name": "TRIETHOXY(ETHYL)SILANE", "inchikey": "DENFJSAFJTVPJR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H20O3Si/c1-5-9-12(8-4,10-6-2)11-7-3/h5-8H2,1-4H3", "smiles": "O(CC)[Si](OCC)(OCC)CC"}, {"compound_id": 3226100, "pref_name": "ETHANOL, 2-(OCTYLPHENOXY)- = OCTYLPHENOLETHOXYLATE", "inchikey": "GLDUZMNCEGHSBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)18-14-13-17/h8-9,11-12,17H,2-7,10,13-14H2,1H3", "smiles": "CCCCCCCCc1ccccc1OCCO"}, {"compound_id": 3259533, "pref_name": "N-PENTYLANILINE", "inchikey": "UMNSMBWAESLVOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-2-3-7-10-12-11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7,10H2,1H3", "smiles": "CCCCCNc1ccccc1"}, {"compound_id": 3254447, "pref_name": "ACEFLURANOL", "inchikey": "WSTGQGOLZDAWND-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26F2O8/c1-7-19(18-9-21(27)25(35-16(6)31)23(11-18)33-14(4)29)12(2)17-8-20(26)24(34-15(5)30)22(10-17)32-13(3)28/h8-12,19H,7H2,1-6H3", "smiles": "CCC(C(C)c1cc(F)c(OC(C)=O)c(OC(C)=O)c1)c2cc(F)c(OC(C)=O)c(OC(C)=O)c2"}, {"compound_id": 3221945, "pref_name": "SODIUM LAUROAMPHO- HYDROXYPROPYLSULFO- NATE", "inchikey": "JPZZJXMARQFUAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38N2O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-19-20(14-15-22)12-13-21(19)16-18(23)17-27(24,25)26;/h18,22H,2-17H2,1H3,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCC[C+]1N(CCO)CCN1CC([O-])C[S]([O-])(=O)=O"}, {"compound_id": 3449938, "pref_name": "1-BENZOYL INDOLE-3-ACETIC ACID", "inchikey": "WJZAUHSWEJWXPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO3/c19-16(20)10-13-11-18(15-9-5-4-8-14(13)15)17(21)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20)", "smiles": "OC(=O)Cc1cn(C(=O)c2ccccc2)c3ccccc13"}, {"compound_id": 2127892, "pref_name": "PRADEFOVIR MESYLATE", "inchikey": "JXQUAHHUSMJUFV-HZPZRMRQSA-N", "inchi": "InChI=1S/C17H19ClN5O4P.CH4O3S/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23;1-5(2,3)4/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21);1H3,(H,2,3,4)/t14-,28+;/m0./s1", "smiles": "CS(=O)(=O)O.Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Cl)c2)O1"}, {"compound_id": 3460087, "pref_name": "1-(3-CHLOROPHENYLAMINO)-3-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)PROPAN-2-ONE", "inchikey": "HGFCYFDCISOYDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN4O3/c1-9-16-13(18(20)21)8-17(9)7-12(19)6-15-11-4-2-3-10(14)5-11/h2-5,8,15H,6-7H2,1H3", "smiles": "Cc1nc(cn1CC(=O)CNc2cccc(Cl)c2)[N+](=O)[O-]"}, {"compound_id": 3236987, "pref_name": "O-METHOXYPHENYL SULFATE", "inchikey": "AQTYXAPIHMXAAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)", "smiles": "COc1ccccc1OS(=O)(=O)O"}, {"compound_id": 3224053, "pref_name": ".BETA.-ALANINE, N-ETHYL-N-PHENYL-, METHYL ESTER", "inchikey": "AGKYCLGMYBHGSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-3-13(10-9-12(14)15-2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3", "smiles": "CCN(CCC(=O)OC)c1ccccc1"}, {"compound_id": 3260034, "pref_name": "1,2-DIHYDRO-3-OXO-2-PHENYL-3H-PYRAZOL-1-YL ETHYL CARBONATE", "inchikey": "LGWFCQQARLTHNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12N2O4/c1-2-17-12(16)18-13-9-8-11(15)14(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3", "smiles": "O=C(ON1C=CC(=O)N1C=2C=CC=CC2)OCC"}, {"compound_id": 3454880, "pref_name": "N2-(2,5-DIMETHYLPHENYL)-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "QAQDHORYWTWODR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4O2/c1-8-5-6-9(2)12(7-8)20-16(22)14-13(15(17)21)18-10(3)11(4)19-14/h5-7H,1-4H3,(H2,17,21)(H,20,22)", "smiles": "Cc1ccc(C)c(NC(=O)c2nc(C)c(C)nc2C(=O)N)c1"}, {"compound_id": 3259645, "pref_name": "2-NITRO-4'-CHLORO DIPHENYL SULFIDE", "inchikey": "QDZAHNHWJFQWDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNO2S/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H", "smiles": "[O-][N+](=O)c1ccccc1Sc1ccc(Cl)cc1"}, {"compound_id": 3238682, "pref_name": "6-AMINO-2-THIOURACIL HYDRATE", "inchikey": "MXSAOUYLOGZLEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H2,(H3,5,6,7,8,9)", "smiles": "O=C1NC(=S)N=C(N)C1"}, {"compound_id": 3220087, "pref_name": "1-[(2-AMINOETHYL)AMINO]OCTADECAN-2-OL", "inchikey": "HUUDYFZAGJOSBT-UHFFFAOYSA-N", "inchi": "InChI=1/C20H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19-22-18-17-21/h20,22-23H,2-19,21H2,1H3", "smiles": "OC(CNCCN)CCCCCCCCCCCCCCCC"}, {"compound_id": 3212893, "pref_name": "QUINOLINE, 8-CHLORO-", "inchikey": "RUSMDMDNFUYZTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H", "smiles": "Clc1c2ncccc2ccc1"}, {"compound_id": 3202873, "pref_name": "METHYL 2,3-DIBROMO-2-METHYLPROPANOATE", "inchikey": "GVLXNUSEDDXIGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Br2O2/c1-5(7,3-6)4(8)9-2/h3H2,1-2H3/t5-/m0/s1", "smiles": "COC(=O)C(C)(Br)CBr"}, {"compound_id": 3261503, "pref_name": "1,5-HEPTADIEN-3-YNE", "inchikey": "AIKGMUZHUHXBCF-GQCTYLIASA-N", "inchi": "InChI=1S/C7H8/c1-3-5-7-6-4-2/h3-4,6H,1H2,2H3/b6-4+", "smiles": "C/C=C/C#CC=C"}, {"compound_id": 3222932, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 9 EO", "inchikey": "HAQLXHFTIJFPDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-37-20-22-39-24-26-41-28-30-43-32-34-45-35-33-44-31-29-42-27-25-40-23-21-38-19-17-36/h36H,2-35H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 2132781, "pref_name": "SODIUM SULFATE", "inchikey": "PMZURENOXWZQFD-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "O=S(=O)([O-])[O-].[Na+].[Na+]"}, {"compound_id": 3438052, "pref_name": "(Z)-N-((Z)-3,7-DIMETHYLOCTA-2,6-DIENYLIDENE)-5-PHENYL-1,3,4-OXADIAZOL-2-AMINE", "inchikey": "LPMSZEJTKXETIV-MLBUPBODSA-N", "inchi": "InChI=1S/C18H21N3O/c1-14(2)8-7-9-15(3)12-13-19-18-21-20-17(22-18)16-10-5-4-6-11-16/h4-6,8,10-13H,7,9H2,1-3H3/b15-12-,19-13-", "smiles": "CC(=CCC\\C(=C/C=N\\c1oc(nn1)c2ccccc2)\\C)C"}, {"compound_id": 3459822, "pref_name": "5-(4-CHLOROPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDRO-1HPYRAZOLE", "inchikey": "GCUZKILEXUQVBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O2/c16-12-5-1-10(2-6-12)14-9-15(18-17-14)11-3-7-13(8-4-11)19(20)21/h1-8,14,17H,9H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NNC(C2)c3ccc(Cl)cc3"}, {"compound_id": 3458771, "pref_name": "3-(4-ETHOXYPHENYL)-3-OXOPROPANAL O-ETHYL OXIME", "inchikey": "UBLXYZCALULEPU-GXDHUFHOSA-N", "inchi": "InChI=1S/C13H17NO3/c1-3-16-12-7-5-11(6-8-12)13(15)9-10-14-17-4-2/h5-8,10H,3-4,9H2,1-2H3/b14-10+", "smiles": "CCO\\N=C\\CC(=O)c1ccc(OCC)cc1"}, {"compound_id": 3223781, "pref_name": "1-PROPENE, 3,3',3''-[[(2-PROPENYLOXY)-1-ETHANYL-2-YLIDENE]TRIS(OXY)]TRIS-", "inchikey": "BXAAQNFGSQKPDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O4/c1-5-9-15-13(16-10-6-2)14(17-11-7-3)18-12-8-4/h5-8,13-14H,1-4,9-12H2", "smiles": "C=CCOC(OCC=C)C(OCC=C)OCC=C"}, {"compound_id": 3214663, "pref_name": "3-CYCLOHEXENE-1-CARBONITRILE, 3,5-DIMETHYL-", "inchikey": "PHYAMLKALRTMOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-7-3-8(2)5-9(4-7)6-10/h3,7,9H,4-5H2,1-2H3", "smiles": "CC1CC(CC(=C1)C)C#N"}, {"compound_id": 2124818, "pref_name": "OLAPARIB", "inchikey": "FDLYAMZZIXQODN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)", "smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1"}, {"compound_id": 3206432, "pref_name": "2,3-EPOXYPROPYL 4-(2-METHOXYETHYL)PHENYL ETHER", "inchikey": "UEOWFGJMGUIGHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-13-7-6-10-2-4-11(5-3-10)14-8-12-9-15-12/h2-5,12H,6-9H2,1H3", "smiles": "COCCc1ccc(OCC2CO2)cc1"}, {"compound_id": 3198512, "pref_name": "2,3,4,5-TETRACHLOROBIPHENYL", "inchikey": "HLQDGCWIOSOMDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H", "smiles": "Clc1cc(c(Cl)c(Cl)c1Cl)-c1ccccc1"}, {"compound_id": 3245911, "pref_name": "STRYCHNINE PHOSPHATE", "inchikey": "VNIVZTFZIJTNDV-ZEYGOCRCSA-N", "inchi": "InChI=1/C21H22N2O2.H3O4P/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-5(2,3)4/h1-5,13,16-17,19-20H,6-11H2;(H3,1,2,3,4)", "smiles": "OP(O)(=O)O.O=C1C[C@@H]2OCC=C5CN3CC[C@]64c7ccccc7N1[C@H]6[C@H]2[C@H]5C[C@H]34"}, {"compound_id": 3210382, "pref_name": "6,7-DIHYDROCANRENONE", "inchikey": "UWBICEKKOYXZRG-NEFAYWBCNA-N", "inchi": "InChI=1/C22H30O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h13,16-18H,3-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/s2", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]21CCC(=O)O1"}, {"compound_id": 3221765, "pref_name": "1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 2-HYDROXY-", "inchikey": "KTWCUGUUDHJVIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7NO3/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11)16/h1-6,16H", "smiles": "On1c(=O)c2cccc3cccc(c1=O)c23"}, {"compound_id": 3212845, "pref_name": "2-(4-AMINOPHENYL)ETHYLAMINE", "inchikey": "LNPMZQXEPNWCMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6,9-10H2", "smiles": "NCCc1ccc(N)cc1"}, {"compound_id": 3196988, "pref_name": "4-CYCLOHEXYLCYCLOHEXANOL", "inchikey": "AFKMHDZOVNDWLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h10-13H,1-9H2/t11-,12+", "smiles": "OC1CCC(CC1)C1CCCCC1"}, {"compound_id": 3255942, "pref_name": "2,2,2-TRIBROMOACETAMIDE", "inchikey": "ORCCSQMJUGMAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Br3NO/c3-2(4,5)1(6)7/h(H2,6,7)", "smiles": "NC(=O)C(Br)(Br)Br"}, {"compound_id": 3233195, "pref_name": "4,4'-THIOBIPHENYL", "inchikey": "VRPKUXAKHIINGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H", "smiles": "Sc1ccc(cc1)c1ccc(S)cc1"}, {"compound_id": 2124719, "pref_name": "NAFCILLIN SODIUM", "inchikey": "OCXSDHJRMYFTMA-KMFBOIRUSA-M", "inchi": "InChI=1S/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/q;+1;/p-1/t15-,16+,19-;;/m1../s1", "smiles": "CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]"}, {"compound_id": 3460079, "pref_name": "1-(2-MERCAPTO-5-(4-NITROPHENYL)-1H-IMIDAZOL-1-YL)-3-(4-METHOXYPHENYL)THIOUREA", "inchikey": "AJACZCOXBKQJDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N5O3S2/c1-25-14-8-4-12(5-9-14)19-16(26)20-21-15(10-18-17(21)27)11-2-6-13(7-3-11)22(23)24/h2-10H,1H3,(H,18,27)(H2,19,20,26)", "smiles": "COc1ccc(NC(=S)Nn2c(S)ncc2c3ccc(cc3)[N+](=O)[O-])cc1"}, {"compound_id": 3224283, "pref_name": "1-((1-METHYLETHYL)THIO)PROPANE", "inchikey": "BDFDQOJJDDORSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14S/c1-4-5-7-6(2)3/h6H,4-5H2,1-3H3", "smiles": "CCCSC(C)C"}, {"compound_id": 3233137, "pref_name": "OCTADECANAMIDE, N,N-DIBUTYL-10-(SULFOOXY)-, SODIUM SALT", "inchikey": "LFGJCKCFFPLEBI-UHFFFAOYSA-M", "inchi": "InChI=1S/C26H51NO7S.Na/c1-3-5-22-27(23-6-4-2)25(28)20-16-12-8-7-10-14-18-24(34-35(31,32)33)19-15-11-9-13-17-21-26(29)30;/h24H,3-23H2,1-2H3,(H,29,30)(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].CCCCN(CCCC)C(=O)CCCCCCCCC(CCCCCCCC([O-])=O)OS(O)(=O)=O"}, {"compound_id": 3230752, "pref_name": "AR-TURMERONE", "inchikey": "NAAJVHHFAXWBOK-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1", "smiles": "CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C"}, {"compound_id": 3456141, "pref_name": "5-(4-CHLOROPHENYL)-3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-1-METHYL-1H-PYRAZOLE", "inchikey": "MQWGAZBGLPURHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19Cl5N2O3/c1-29-19(14-3-5-15(23)6-4-14)13-21(28-29)31-8-2-9-32-22-17(24)11-16(12-18(22)25)30-10-7-20(26)27/h3-7,11-13H,2,8-10H2,1H3", "smiles": "Cn1nc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1c3ccc(Cl)cc3"}, {"compound_id": 3196918, "pref_name": "N-BENZYLIDENE-M-TOLUIDINE", "inchikey": "RAMVBCXRKUNVQT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13N/c1-12-6-5-9-14(10-12)15-11-13-7-3-2-4-8-13/h2-11H,1H3", "smiles": "N(=CC=1C=CC=CC1)C2=CC=CC(=C2)C"}, {"compound_id": 3216542, "pref_name": "2-[[(1,3-DIHYDRO-1,3-DIMETHYL-2H-BENZIMIDAZOL-2-YLIDENE)METHYL]AZO]-3-METHYLBENZOTHIAZOLIUM ACETATE", "inchikey": "OWCGXKHEAXZCBC-UHFFFAOYSA-M", "inchi": "InChI=1/C18H18N5S.C2H4O2/c1-21-13-8-4-5-9-14(13)22(2)17(21)12-19-20-18-23(3)15-10-6-7-11-16(15)24-18;1-2(3)4/h4-12H,1-3H3;1H3,(H,3,4)/q+1;/p-1", "smiles": "[O-]C(C)=O.CN4c1ccccc1N(C)C/4=CN=Nc3sc2ccccc2[n+]3C"}, {"compound_id": 3443987, "pref_name": "N-(2-PYRIDYL)-2-[6-(BENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "BUZHNFIVTICZHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O3S/c25-19(23-18-8-4-5-11-22-18)13-24-16-10-9-15(12-17(16)28-21(24)27)20(26)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,23,25)", "smiles": "O=C(CN1C(=O)Sc2cc(ccc12)C(=O)c3ccccc3)Nc4ccccn4"}, {"compound_id": 3431040, "pref_name": "XANTHOMICROL", "inchikey": "SAMBWAJRKKEEOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3", "smiles": "COc1c(O)c2C(=O)C=C(Oc2c(OC)c1OC)c3ccc(O)cc3"}, {"compound_id": 3446612, "pref_name": "N-ACETYL-N-(4-(4-CYANOPHENOXY)BENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WCEBXJIFJHFWEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4O3/c1-4-19-13-22(26(3)25-19)23(29)27(16(2)28)15-18-7-11-21(12-8-18)30-20-9-5-17(14-24)6-10-20/h5-13H,4,15H2,1-3H3", "smiles": "CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C)n(C)n1"}, {"compound_id": 2123559, "pref_name": "CYCLOPHOSPHAMIDE", "inchikey": "PWOQRKCAHTVFLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2", "smiles": "O.O=P1(N(CCCl)CCCl)NCCCO1"}, {"compound_id": 3460629, "pref_name": "3-(2,3-DIOXOINDOLIN-1-YL)PROPYL 4-(3,4-DICHLOROPHENYL)PIPERAZINE-1-CARBODITHIOATE", "inchikey": "DOPKOXGJOKICAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21Cl2N3O2S2/c23-17-7-6-15(14-18(17)24)25-9-11-26(12-10-25)22(30)31-13-3-8-27-19-5-2-1-4-16(19)20(28)21(27)29/h1-2,4-7,14H,3,8-13H2", "smiles": "Clc1ccc(cc1Cl)N2CCN(CC2)C(=S)SCCCN3C(=O)C(=O)c4ccccc34"}, {"compound_id": 3431618, "pref_name": "3-(NAPHTHALEN-2-YL)-1-PHENYLPROP-2-EN-1-ONE", "inchikey": "PPOCACRLAHOHAW-ACCUITESSA-N", "inchi": "InChI=1S/C19H14O/c20-19(17-7-2-1-3-8-17)13-11-15-10-12-16-6-4-5-9-18(16)14-15/h1-14H/b13-11+", "smiles": "O=C(\\C=C\\c1ccc2ccccc2c1)c3ccccc3"}, {"compound_id": 3246851, "pref_name": "AMMONIUM 5-AMINO-2-NITROBENZENESULPHONATE", "inchikey": "PYYHPWAJORDQFM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6N2O5S.H3N/c7-4-1-2-5(8(9)10)6(3-4)14(11,12)13;/h1-3H,7H2,(H,11,12,13);1H3", "smiles": "O=[N+]([O-])C1=CC=C(N)C=C1S(=O)(=O)[O-].[NH4+]"}, {"compound_id": 3209583, "pref_name": "BUTYLLITHIUM", "inchikey": "MZRVEZGGRBJDDB-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;/rC4H9Li/c1-2-3-4-5/h2-4H2,1H3", "smiles": "[Li]CCCC"}, {"compound_id": 3442639, "pref_name": "6-(2-CHLOROACETAMIDO)-N-(4-CHLOROPHENYL)-7-CYANO-2,3-DIHYDRO-1H-PYRROLIZINE-5-CARBOXAMIDE", "inchikey": "DCCSSABVIHUOAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N4O2/c18-8-14(24)22-15-12(9-20)13-2-1-7-23(13)16(15)17(25)21-11-5-3-10(19)4-6-11/h3-6H,1-2,7-8H2,(H,21,25)(H,22,24)", "smiles": "ClCC(=O)Nc1c(C#N)c2CCCn2c1C(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 2321433, "pref_name": "MIP-1095 I-123", "inchikey": "LFEGKCKGGNXWDV-NKNRFTOXSA-N", "inchi": "InChI=1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1/i20-4", "smiles": "O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc([123I])cc1)C(=O)O)C(=O)O"}, {"compound_id": 3257324, "pref_name": "6-AMINOBENZOTHIAZOLE", "inchikey": "FAYAYUOZWYJNBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2S/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2", "smiles": "Nc1cc2c(cc1)ncs2"}, {"compound_id": 3225796, "pref_name": "(Z)-3,7-DIMETHYLOCTA-2,6-DIENYL 2-METHYLBUTYRATE", "inchikey": "PEQMAZJTEUEQJP-RAXLEYEMSA-N", "inchi": "InChI=1/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3", "smiles": "O=C(OCC=C(C)CCC=C(C)C)C(C)CC"}, {"compound_id": 3195148, "pref_name": "TETRADECAHYDRO-1,4:5,8:9,10-TRIMETHYLANTHRACENE-2-METHYLAMINE", "inchikey": "RIZITHXTPOYYMA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H27N/c19-7-11-4-10-5-12(11)18-14-6-13(17(10)18)15-8-1-2-9(3-8)16(14)15/h8-18H,1-7,19H2", "smiles": "NCC1CC2CC1C3C4CC(C5C6CCC(C6)C45)C23"}, {"compound_id": 3436624, "pref_name": "(3-BROMO-2-HYDROXY-4,6-DIMETHOXYPHENYL)(O-TOLYL)METHANONE", "inchikey": "WZXUTOKELKERCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15BrO4/c1-9-6-4-5-7-10(9)15(18)13-11(20-2)8-12(21-3)14(17)16(13)19/h4-8,19H,1-3H3", "smiles": "COc1cc(OC)c(C(=O)c2ccccc2C)c(O)c1Br"}, {"compound_id": 3228860, "pref_name": "4-ALLYL-2-METHOXYPHENYL BENZOATE", "inchikey": "ZOGNBLKDKPCKGB-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3", "smiles": "O=C(OC1=CC=C(C=C1OC)CC=C)C=2C=CC=CC2"}, {"compound_id": 3240421, "pref_name": "FURAPROFEN", "inchikey": "ODZUWQAFWMLWCF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14O3/c1-11(17(18)19)13-8-5-9-14-15(10-20-16(13)14)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)", "smiles": "O=C(O)C(C1=CC=CC2=C1OC=C2C=3C=CC=CC3)C"}, {"compound_id": 2320346, "pref_name": "ETHYL ISOTHIOCYANATE", "inchikey": "HBNYJWAFDZLWRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3", "smiles": "CCN=C=S"}, {"compound_id": 3206233, "pref_name": "1-(VINYLOXY)OCTANE", "inchikey": "XXCVIFJHBFNFBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-3-5-6-7-8-9-10-11-4-2/h4H,2-3,5-10H2,1H3", "smiles": "CCCCCCCCOC=C"}, {"compound_id": 3257714, "pref_name": "B 612", "inchikey": "FQWNGSKQHPNIQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20Cl3N2O3P/c10-2-6-14(7-3-11)18(16,17-9-4-12)13-5-1-8-15/h15H,1-9H2,(H,13,16)", "smiles": "OCCCN[P](=O)(OCCCl)N(CCCl)CCCl"}, {"compound_id": 3238725, "pref_name": "BENZENAMINE, 4,4'-METHYLENEBIS[2-[(4-AMINOPHENYL)METHYL]-", "inchikey": "BCYHURLIXRJERG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4/c28-24-7-1-18(2-8-24)14-22-16-20(5-11-26(22)30)13-21-6-12-27(31)23(17-21)15-19-3-9-25(29)10-4-19/h1-12,16-17H,13-15,28-31H2", "smiles": "Nc1ccc(Cc2cc(Cc3cc(Cc4ccc(N)cc4)c(N)cc3)ccc2N)cc1"}, {"compound_id": 3453323, "pref_name": "METHYL BENZIMIDAZOL-2-YL CARBAMATE", "inchikey": "ZAIRCVNISFRBHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O2/c1-10-9(13)14-8-11-6-4-2-3-5-7(6)12-8/h2-5H,1H3,(H,10,13)(H,11,12)", "smiles": "CNC(=O)Oc1nc2ccccc2[nH]1"}, {"compound_id": 3221304, "pref_name": "(PHENYLMETHYL)-4-[(PHENYLMETHYL)PHENYL]PHENOL", "inchikey": "FMUWLBYSIFCENA-UHFFFAOYSA-N", "inchi": "InChI=1/C26H22O/c27-26-16-15-23(19-24(26)18-21-11-5-2-6-12-21)25-14-8-7-13-22(25)17-20-9-3-1-4-10-20/h1-16,19,27H,17-18H2", "smiles": "OC1=CC=C(C=C1CC=2C=CC=CC2)C=3C=CC=CC3CC=4C=CC=CC4"}, {"compound_id": 3204151, "pref_name": "TRICHLORODODECYLSTANNANE", "inchikey": "QONBXEOLXRAITN-UHFFFAOYSA-K", "inchi": "InChI=1/C12H25.3ClH.Sn/c1-3-5-7-9-11-12-10-8-6-4-2;;;;/h1,3-12H2,2H3;3*1H;/q;;;;+3/p-3/rC12H25Cl3Sn/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3", "smiles": "Cl[Sn](Cl)(Cl)CCCCCCCCCCCC"}, {"compound_id": 3440175, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-5-(3-PHENYLALLYLOXY)-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "OMDRYSYIAZWLPV-DAXSKMNVSA-N", "inchi": "InChI=1S/C22H23ClN4O3/c23-20-10-8-18(15-24-20)16-25-12-13-26-21(11-9-19(22(25)26)27(28)29)30-14-4-7-17-5-2-1-3-6-17/h1-8,10,15,21H,9,11-14,16H2/b7-4-", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(CC1)OC\\C=C/c4ccccc4"}, {"compound_id": 3235748, "pref_name": "TRELOXINATE", "inchikey": "BORQIQWYKSNHKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2O4/c1-20-15(19)16-21-13-4-2-11(17)7-9(13)6-10-8-12(18)3-5-14(10)22-16/h2-5,7-8,16H,6H2,1H3", "smiles": "COC(=O)C1Oc2ccc(Cl)cc2Cc3cc(Cl)ccc3O1"}, {"compound_id": 3445488, "pref_name": "1-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPAN-2-OL", "inchikey": "YWKQKXOEKQEVAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27F6NO3/c1-34(17-22(35)18-36-23-11-7-20(8-12-23)26(28,29)30)16-15-25(19-5-3-2-4-6-19)37-24-13-9-21(10-14-24)27(31,32)33/h2-14,22,25,35H,15-18H2,1H3", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)CC(O)COc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3200333, "pref_name": "PROPANOIC ACID, 2-CHLORO-, ETHYL ESTER", "inchikey": "JEAVBVKAYUCPAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)Cl"}, {"compound_id": 3223555, "pref_name": "SULAZEPAM", "inchikey": "MWGWTOPCKLQYEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2S/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3", "smiles": "CN1C(=S)CN=C(c2ccccc2)c3cc(Cl)ccc13"}, {"compound_id": 2128343, "pref_name": "TALAMPANEL", "inchikey": "JACAAXNEHGBPOQ-LLVKDONJSA-N", "inchi": "InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1", "smiles": "CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3"}, {"compound_id": 3454539, "pref_name": "PHYLLOSTICTINE C", "inchikey": "YGGLUCINPIRCRP-UEYRFKDSSA-N", "inchi": "InChI=1S/C18H29NO6/c1-4-19-16(23)14-12-10-25-18(24-3,15(12)22)13(21)8-6-5-7-9-17(14,19)11(2)20/h11,13,15,20-22H,4-10H2,1-3H3/b14-12-/t11?,13-,15-,17-,18-/m0/s1", "smiles": "CCN1C(=O)\\C\\2=C\\3/CO[C@@](OC)([C@@H](O)CCCCC[C@@]12C(C)O)[C@H]3O"}, {"compound_id": 3254489, "pref_name": "2,9-BENZODIOXACYCLODODECIN-1,10-DIONE, 3,4,5,6,7,8-HEXAHYDRO-", "inchikey": "DGMTZMCDDBNVPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O4/c15-13-11-7-3-4-8-12(11)14(16)18-10-6-2-1-5-9-17-13/h3-4,7-8H,1-2,5-6,9-10H2", "smiles": "O=C1OCCCCCCOC(=O)c2c1cccc2"}, {"compound_id": 3204972, "pref_name": "4,5-DIHYDRO-2-PENTADECYL-1H-IMIDAZOLE-1-ETHYLAMINE", "inchikey": "GYUKZDZTBTXSHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-22-17-19-23(20)18-16-21/h2-19,21H2,1H3", "smiles": "CCCCCCCCCCCCCCCC1=NCCN1CCN"}, {"compound_id": 3220465, "pref_name": "2-CYANO-N-(3,3,5-TRIMETHYLCYCLOHEXYL)ACETAMIDE", "inchikey": "DOQDNMZNLGZKFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O/c1-9-6-10(8-12(2,3)7-9)14-11(15)4-5-13/h9-10H,4,6-8H2,1-3H3,(H,14,15)", "smiles": "CC1CC(CC(C1)(C)C)NC(=O)CC#N"}, {"compound_id": 3427369, "pref_name": "QUERCETAGETIN", "inchikey": "ZVOLCUVKHLEPEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H", "smiles": "OC1=C(Oc2cc(O)c(O)c(O)c2C1=O)c3ccc(O)c(O)c3"}, {"compound_id": 3200073, "pref_name": "5-OXO-1-[(P-TOLYL)SULPHONYL]-L-PROLINE", "inchikey": "AIQSXWLOKKCHFH-JTQLQIEISA-N", "inchi": "InChI=1/C12H13NO5S/c1-8-2-4-9(5-3-8)19(17,18)13-10(12(15)16)6-7-11(13)14/h2-5,10H,6-7H2,1H3,(H,15,16)", "smiles": "O=C(O)C1N(C(=O)CC1)S(=O)(=O)C2=CC=C(C=C2)C"}, {"compound_id": 3243421, "pref_name": "2,3-DIHYDROBENZOFURAN-6,7-DIOL DIACETATE", "inchikey": "CQKXMCFHRBEEAO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O5/c1-7(13)16-10-4-3-9-5-6-15-11(9)12(10)17-8(2)14/h3-4H,5-6H2,1-2H3", "smiles": "O=C(OC1=CC=C2C(OCC2)=C1OC(=O)C)C"}, {"compound_id": 2125731, "pref_name": "ALENDRONIC ACID", "inchikey": "OGSPWJRAVKPPFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)", "smiles": "NCCCC(O)(P(=O)(O)O)P(=O)(O)O"}, {"compound_id": 3196146, "pref_name": "NAME CONFIDENTIAL OR NOT AVAILABLE_21954", "inchikey": "XZYSXTRIDCPTPX-ICKDMQSESA-N", "inchi": "InChI=1S/C8H18N8O4/c9-7(10)15-13-1-3(14-16-8(11)12)5(19)6(20)4(18)2-17/h1,4-6,17-20H,2H2,(H4,9,10,15)(H4,11,12,16)/b13-1+,14-3+/t4-,5-,6+/m0/s1", "smiles": "O=S(=O)(O)O.OCC(O)C(O)C(O)C(=NN=C(/N)N)C=NN=C(/N)N"}, {"compound_id": 3453179, "pref_name": "3BETA-HYDROXY-URS-12-EN-28-PROPARGYLATE", "inchikey": "YPJZTZJGWLTHSA-ABODYXKQSA-N", "inchi": "InChI=1S/C33H50O3/c1-9-20-36-28(35)33-17-12-21(2)22(3)27(33)23-10-11-25-30(6)15-14-26(34)29(4,5)24(30)13-16-32(25,8)31(23,7)18-19-33/h1,10,21-22,24-27,34H,11-20H2,2-8H3/t21-,22+,24+,25-,26+,27+,30+,31-,32-,33+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCC#C"}, {"compound_id": 3194215, "pref_name": "1-METHYL-4-PIPERIDONE", "inchikey": "HUUPVABNAQUEJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO/c1-7-4-2-6(8)3-5-7/h2-5H2,1H3", "smiles": "CN1CCC(=O)CC1"}, {"compound_id": 3260707, "pref_name": "CEFOVECIN", "inchikey": "ZJGQFXVQDVCVOK-QFKLAVHZSA-N", "smiles": "CON=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)[C@@H]3CCCO3)c4csc(N)n4"}, {"compound_id": 3448199, "pref_name": "S-2-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)-2-NITROETHYL BENZOTHIOATE", "inchikey": "TWDUSTVZJYMPCZ-BMRADRMJSA-N", "inchi": "InChI=1S/C18H17ClN4O3S/c19-16-7-6-13(10-21-16)11-22-9-8-20-17(22)15(23(25)26)12-27-18(24)14-4-2-1-3-5-14/h1-7,10,20H,8-9,11-12H2/b17-15+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\CSC(=O)c3ccccc3"}, {"compound_id": 3444114, "pref_name": "CIS-(E)-2-(3-(2,4-DICHLOROPHENOXY)-2-(2-CHLOROPHENYL)-4-OXOAZETIDIN-1-YL)-5-(2-(5-CHLORO-3-METHYL-1-PHENYL-1HPYRAZOL-4-YL)VINYL)-6,7-DIHYDRO-7,7-DIMETHYLBENZO[B]THIOPHENE-3-CARBONITRILE", "inchikey": "DIFJBOJTGFUVRA-IECPFHNRSA-N", "inchi": "InChI=1S/C38H28Cl4N4O2S/c1-21-25(35(42)46(44-21)24-9-5-4-6-10-24)15-13-22-17-27-28(20-43)37(49-34(27)38(2,3)19-22)45-32(26-11-7-8-12-29(26)40)33(36(45)47)48-31-16-14-23(39)18-30(31)41/h4-18,32-33H,19H2,1-3H3/b15-13+/t32-,33+/m1/s1", "smiles": "Cc1nn(c(Cl)c1\\C=C\\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccccc6Cl)c7ccccc7"}, {"compound_id": 3204113, "pref_name": "DIMETHYL CARBATE", "inchikey": "VGQLNJWOULYVFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3", "smiles": "COC(=O)C1C2CC(C=C2)C1C(=O)OC"}, {"compound_id": 3237790, "pref_name": "METHYL 2-(DIMETHOXYPHOSPHINYL)ACRYLATE", "inchikey": "HRTGCDRCJQKACR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11O5P/c1-5(6(7)9-2)12(8,10-3)11-4/h1H2,2-4H3", "smiles": "COC(=O)C(=C)P(=O)(OC)OC"}, {"compound_id": 3206960, "pref_name": "1,3-DIMETHYL-1,3-DIPHENYLUREA", "inchikey": "ADCBKYIHQQCFHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O/c1-16(13-9-5-3-6-10-13)15(18)17(2)14-11-7-4-8-12-14/h3-12H,1-2H3", "smiles": "O=C(N(c1ccccc1)C)N(c2ccccc2)C"}, {"compound_id": 3439599, "pref_name": "2-PHENYL-4-(TRIFLUOROMETHYL)-7,8,9,10-TETRAHYDRO-6HCYCLOHEPTA[B][1,8]-NAPHTHYRIDIN-5-AMINE", "inchikey": "WDGPMSCKIAVOFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3/c21-20(22,23)14-11-16(12-7-3-1-4-8-12)26-19-17(14)18(24)13-9-5-2-6-10-15(13)25-19/h1,3-4,7-8,11H,2,5-6,9-10H2,(H2,24,25,26)", "smiles": "Nc1c2CCCCCc2nc3nc(cc(c13)C(F)(F)F)c4ccccc4"}, {"compound_id": 2321148, "pref_name": "ONATASERTIB", "inchikey": "UFKLYTOEMRFKAD-SHTZXODSSA-N", "inchi": "InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15-", "smiles": "CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1"}, {"compound_id": 3228004, "pref_name": "7-AMINO-5-PHENYL-2,3-BIS(PHENYLAMINO)PHENAZINIUM CHLORIDE", "inchikey": "SSPMWRJUTFVWHT-UHFFFAOYSA-N", "inchi": "InChI=1/C30H23N5.ClH/c31-21-16-17-25-29(18-21)35(24-14-8-3-9-15-24)30-20-27(33-23-12-6-2-7-13-23)26(19-28(30)34-25)32-22-10-4-1-5-11-22;/h1-20H,(H3,31,32,33,34);1H", "smiles": "[Cl-].N=1C=2C=CC(N)=CC2[N+](C=3C=CC=CC3)=C4C=C(NC=5C=CC=CC5)C(=CC14)NC=6C=CC=CC6"}, {"compound_id": 3208501, "pref_name": "1-(4-(DIMETHYLAMINO)PHENYL)-3-METHYLUREA", "inchikey": "YIEYUMZIUOPBII-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O/c1-11-10(14)12-8-4-6-9(7-5-8)13(2)3/h4-7H,1-3H3,(H2,11,12,14)", "smiles": "CNC(=O)Nc1ccc(cc1)N(C)C"}, {"compound_id": 3224133, "pref_name": "4-HEPTENAL, (4Z)-", "inchikey": "VVGOCOMZRGWHPI-ARJAWSKDSA-N", "inchi": "InChI=1/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3", "smiles": "CCC=C/CCC=O"}, {"compound_id": 3204180, "pref_name": "3-METHYL-2-THENOIC ACID", "inchikey": "IFLKEBSJTZGCJG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)", "smiles": "O=C(O)C=1SC=CC1C"}, {"compound_id": 2123585, "pref_name": "DAPAGLIFLOZIN", "inchikey": "JVHXJTBJCFBINQ-ADAARDCZSA-N", "inchi": "InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1", "smiles": "CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1"}, {"compound_id": 3257416, "pref_name": "1,1,2-TRIMETHYL-1H-BENZO[E]INDOLE", "inchikey": "WJZSZXCWMATYFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3", "smiles": "CC1=Nc2ccc3ccccc3c2C1(C)C"}, {"compound_id": 3227702, "pref_name": "2,3,4-TRIMETHOXYBENZOIC ACID", "inchikey": "HZNQSWJZTWOTKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O5/c1-13-7-5-4-6(10(11)12)8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)", "smiles": "COc1c(OC)c(OC)c(cc1)C(=O)[O-]"}, {"compound_id": 3257792, "pref_name": "1-(1,2,3,5,6,7-HEXAHYDROTETRAMETHYL-S-INDACENYL)ETHANONE", "inchikey": "BKTMTSLLVROZJR-UHFFFAOYSA-N", "inchi": "InChI=1/C18H24O/c1-11-15-9-13-7-6-8-14(13)10-16(15)18(5,12(2)19)17(11,3)4/h9-11H,6-8H2,1-5H3", "smiles": "O=C(C)C1(C2=CC3=C(C=C2C(C)C1(C)C)CCC3)C"}, {"compound_id": 3203561, "pref_name": "3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPYL METHACRYLATE", "inchikey": "APZPSKFMSWZPKL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O5/c1-7(2)8(13)14-6-9(3-10,4-11)5-12/h10-12H,1,3-6H2,2H3", "smiles": "O=C(OCC(CO)(CO)CO)C(=C)C"}, {"compound_id": 3427790, "pref_name": "N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-N-METHYL-QUINOLINE-8-SULFONAMIDE ", "inchikey": "SHRJWZUAWVEGAF-GXIPDCQLSA-N", "inchi": "InChI=1S/C32H33Cl2N3O3S2/c1-36(42(39,40)30-10-4-6-23-7-5-16-35-31(23)30)21-25(24-11-12-27(33)28(34)20-24)13-17-37-18-14-32(15-19-37)22-41(38)29-9-3-2-8-26(29)32/h2-12,16,20,25H,13-15,17-19,21-22H2,1H3/t25-,41?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5cccc6cccnc56"}, {"compound_id": 3248625, "pref_name": "OXECLOSPORIN", "inchikey": "XZDDMPMZGYEESG-VNHFGJPGSA-N", "inchi": "InChI=1S/C64H115N11O14/c1-24-26-27-42(15)54(78)53-58(82)66-44(25-2)59(83)69(17)34-50(77)70(18)46(30-36(3)4)57(81)68-51(40(11)12)63(87)71(19)47(31-37(5)6)56(80)65-43(16)55(79)67-45(35-89-29-28-76)60(84)72(20)48(32-38(7)8)61(85)73(21)49(33-39(9)10)62(86)74(22)52(41(13)14)64(88)75(53)23/h24,26,36-49,51-54,76,78H,25,27-35H2,1-23H3,(H,65,80)(H,66,82)(H,67,79)(H,68,81)/b26-24+/t42-,43+,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-/m1/s1", "smiles": "C/C=C/C[C@@H](C)[C@H]([C@H]1C(=N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=N[C@@H](C)C(=N[C@H](COCCO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C)O)O)O)O)O"}, {"compound_id": 2324774, "pref_name": "DPOC-4088", "inchikey": "AATHXZYXWMKUFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)", "smiles": "O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F"}, {"compound_id": 3457182, "pref_name": "(E)-1-(4-CHLOROPHENYL)ETHANONE O-2-(METHOXY(3-METHYLISOXAZOL-5-YL)METHYL)BENZYL OXIME", "inchikey": "GRRBAEHQESFWFF-BUVRLJJBSA-N", "inchi": "InChI=1S/C21H21ClN2O3/c1-14-12-20(27-23-14)21(25-3)19-7-5-4-6-17(19)13-26-24-15(2)16-8-10-18(22)11-9-16/h4-12,21H,13H2,1-3H3/b24-15+", "smiles": "COC(c1onc(C)c1)c2ccccc2CO\\N=C(/C)\\c3ccc(Cl)cc3"}, {"compound_id": 2125549, "pref_name": "TROMETHAMINE", "inchikey": "LENZDBCJOHFCAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2", "smiles": "NC(CO)(CO)CO"}, {"compound_id": 3444177, "pref_name": "N-(5-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-HYDROXY-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)-1,1,1-TRIFLUOROMETHANESULFONAMIDE", "inchikey": "MSFPOPRWJNALHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16F3N3O3S/c15-14(16,17)24(22,23)20-12-9-2-1-3-10(13-18-6-7-19-13)8(9)4-5-11(12)21/h4-5,10,20-21H,1-3,6-7H2,(H,18,19)", "smiles": "Oc1ccc2C(CCCc2c1NS(=O)(=O)C(F)(F)F)C3=NCCN3"}, {"compound_id": 3196349, "pref_name": "MELARSOPROL", "inchikey": "JCYZMTMYPZHVBF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)", "smiles": "Nc1nc(N)nc(Nc2ccc(cc2)[As]3SCC(CO)S3)n1"}, {"compound_id": 2126711, "pref_name": "FEZOLINETANT", "inchikey": "PPSNFPASKFYPMN-SECBINFHSA-N", "inchi": "InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1", "smiles": "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1"}, {"compound_id": 3455873, "pref_name": "(Z)-2-(METHOXYIMINO)-N-METHYL-2-(2-((6-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "JASNSCRXIJTPFV-HAHDFKILSA-N", "inchi": "InChI=1S/C17H16F3N3O3/c1-21-16(24)15(23-25-2)12-7-4-3-6-11(12)10-26-14-9-5-8-13(22-14)17(18,19)20/h3-9H,10H2,1-2H3,(H,21,24)/b23-15-", "smiles": "CNC(=O)\\C(=N/OC)\\c1ccccc1COc2cccc(n2)C(F)(F)F"}, {"compound_id": 3220242, "pref_name": "2-((P-AMINOPHENYL)SULPHONYL)ETHANOL", "inchikey": "CSCNRHJJGXZFGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4,10H,5-6,9H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)CCO"}, {"compound_id": 3428951, "pref_name": "2,5-DI(AZIRIDIN-1-YL)-3,6-DI(PYRROLIDIN-1-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "ULXLNOJYXVNTHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N4O2/c23-17-13(19-5-1-2-6-19)15(21-9-10-21)18(24)14(16(17)22-11-12-22)20-7-3-4-8-20/h1-12H2", "smiles": "O=C1C(=C(N2CCCC2)C(=O)C(=C1N3CCCC3)N4CC4)N5CC5"}, {"compound_id": 3195868, "pref_name": "ISAMOLTANE", "inchikey": "XVTVPGKWYHWYAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O2/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18/h3-10,13-14,17,19H,11-12H2,1-2H3", "smiles": "CC(C)NCC(O)COc1ccccc1n2cccc2"}, {"compound_id": 3205391, "pref_name": "3-CHLORO-4-ISOCYANATOTOLUENE", "inchikey": "QVCZOTVTRWNPAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3", "smiles": "Cc1cc(Cl)c(cc1)N=C=O"}, {"compound_id": 3196056, "pref_name": "2-(ETHYL{4-[(E)-(4-NITROPHENYL)DIAZENYL]PHENYL}AMINO)-N,N,N-TRIMETHYLETHANAMINIUM CHLORIDE", "inchikey": "CDXPPAZRPFJAIY-ANVLNOONSA-M", "inchi": "InChI=1S/C19H26N5O2/c1-5-22(14-15-24(2,3)4)18-10-6-16(7-11-18)20-21-17-8-12-19(13-9-17)23(25)26/h6-13H,5,14-15H2,1-4H3/q+1/b21-20-", "smiles": "[Cl-].CCN(CC[N+](C)(C)C)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3195689, "pref_name": "NOREA", "inchikey": "YGLMVCVJLXREAK-MTVMDMGHSA-N", "inchi": "InChI=1S/C13H22N2O/c1-15(2)13(16)14-12-7-8-6-11(12)10-5-3-4-9(8)10/h8-12H,3-7H2,1-2H3,(H,14,16)/t8-,9-,10+,11-,12-/m0/s1", "smiles": "CN(C)C(=O)NC1CC2CC1C1CCCC21"}, {"compound_id": 2122943, "pref_name": "AMBRISENTAN", "inchikey": "OUJTZYPIHDYQMC-LJQANCHMSA-N", "inchi": "InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1", "smiles": "COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O"}, {"compound_id": 3442236, "pref_name": "6-METHYL-N-P-TOLYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "DQYKNWSIQQSQKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3/c1-12-6-8-16(9-7-12)23-18-17(10-13(2)24-25-18)14-4-3-5-15(11-14)19(20,21)22/h3-11H,1-2H3,(H,23,25)", "smiles": "Cc1ccc(Nc2nnc(C)cc2c3cccc(c3)C(F)(F)F)cc1"}, {"compound_id": 3196052, "pref_name": "N-3-BROMOPROPYLPHTHALIMIDE", "inchikey": "VKJCJJYNVIYVQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10BrNO2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,6-7H2", "smiles": "BrCCCN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3214190, "pref_name": "2-ETHYLHEXYL 3-MERCAPTOPROPIONATE", "inchikey": "SUODCTNNAKSRHB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3", "smiles": "O=C(OCC(CC)CCCC)CCS"}, {"compound_id": 3448898, "pref_name": "(3R,3AS,8R,9BS)-8-HYDROXY-3-(HYDROXYMETHYL)-6,9-DIMETHYLENEDECAHYDROAZULENO[4,5-B]FURAN-2(9BH)-ONE", "inchikey": "LVEDRXPCZZIZMQ-UUCSXLKQSA-N", "inchi": "InChI=1S/C15H20O4/c1-7-3-4-9-11(6-16)15(18)19-14(9)13-8(2)12(17)5-10(7)13/h9-14,16-17H,1-6H2/t9-,10?,11-,12+,13?,14-/m0/s1", "smiles": "OC[C@H]1[C@@H]2CCC(=C)C3C[C@@H](O)C(=C)C3[C@H]2OC1=O"}, {"compound_id": 3251938, "pref_name": "DAMASCONE", "inchikey": "BGTBFNDXYDYBEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3", "smiles": "CC=CC(=O)C1=C(C)CCCC1(C)C"}, {"compound_id": 3249207, "pref_name": "1-BROMO-4-CHLOROBUTANE", "inchikey": "NIDSRGCVYOEDFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8BrCl/c5-3-1-2-4-6/h1-4H2", "smiles": "ClCCCCBr"}, {"compound_id": 3231455, "pref_name": "2-TERT-BUTYLPHENOL", "inchikey": "WJQOZHYUIDYNHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3", "smiles": "CC(C)(C)c1ccccc1O"}, {"compound_id": 3194743, "pref_name": "1,2-ACEANTHRYLENEDIONE", "inchikey": "YAIBDWAANBTYIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H", "smiles": "C1=CC=C2C(=C1)C=C3C=CC=C4C3=C2C(=O)C4=O"}, {"compound_id": 3207587, "pref_name": "BENZENEMETHANOL, .ALPHA.,.ALPHA.-DIPHENYL-", "inchikey": "LZTRCELOJRDYMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H", "smiles": "OC(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3449185, "pref_name": "1-METHOXY-3-ALLYLOXYBENZENE", "inchikey": "SDAFXVLZQDVGCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-7-12-10-6-4-5-9(8-10)11-2/h3-6,8H,1,7H2,2H3", "smiles": "COc1cccc(OCC=C)c1"}, {"compound_id": 3443356, "pref_name": "2-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)-N-(5-2-NITROPHENYL-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "JPNSDQYDYZKGEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N5O5S2/c19-9(5-8-10(20)15-13(21)24-8)14-12-17-16-11(25-12)6-3-1-2-4-7(6)18(22)23/h1-4,8H,5H2,(H,14,17,19)(H,15,20,21)", "smiles": "[O-][N+](=O)c1ccccc1c2nnc(NC(=O)CC3SC(=O)NC3=O)s2"}, {"compound_id": 3235998, "pref_name": "3,6,9,12,15,18,21,24,27-NONAOXATETRACONTAN-1-OL", "inchikey": "JEGXGVPVHUDCKD-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3254607, "pref_name": "2-ACETAMIDO-4-METHYLTHIAZOLE-5-SULPHONYL CHLORIDE", "inchikey": "NXGKPRKPUCSEIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2O3S2/c1-3-5(14(7,11)12)13-6(8-3)9-4(2)10/h1-2H3,(H,8,9,10)", "smiles": "CC(=O)Nc1nc(C)c(s1)S(=O)(=O)Cl"}, {"compound_id": 3229295, "pref_name": "3-CYCLOHEXENE-1-CARBOXYLIC ACID, 4-(1-METHYLETHYL)-", "inchikey": "SVVRHSSIDPLFOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3,7,9H,4-6H2,1-2H3,(H,11,12)", "smiles": "CC(C)C1=CCC(CC1)C(O)=O"}, {"compound_id": 3428944, "pref_name": "ANHYDRORYANODINE", "inchikey": "PFPMKZBSCJNBMC-KGSHZRFRSA-N", "inchi": "InChI=1S/C25H33NO8/c1-12(2)17-14(4)23(31)24(32,19(17)33-20(29)15-7-6-10-26-15)21(5)11-16(27)34-25(23)18(28)13(3)8-9-22(21,25)30/h6-7,10,12-13,18-19,26,28,30-32H,8-9,11H2,1-5H3/t13-,18+,19+,21-,22-,23+,24+,25+/m0/s1", "smiles": "CC(C)C1=C(C)[C@@]2(O)[C@@](O)([C@@H]1OC(=O)c3ccc[nH]3)[C@@]4(C)CC(=O)O[C@@]25[C@H](O)[C@@H](C)CC[C@]45O"}, {"compound_id": 3214685, "pref_name": "N-PHENYL-4-[[4-(PHENYLAMINO)PHENYL][4-(PHENYLIMINO)CYCLOHEXA-2,5-DIEN-1-YLIDENE]METHYL]ANILINE MONOHYDROCHLORIDE", "inchikey": "JMCKWTQLJNQCTD-UHFFFAOYSA-N", "inchi": "InChI=1/C37H29N3.ClH/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;/h1-27,38-39H;1H", "smiles": "Cl.N(C=1C=CC=CC1)=C2C=CC(C=C2)=C(C3=CC=C(C=C3)NC=4C=CC=CC4)C5=CC=C(C=C5)NC=6C=CC=CC6"}, {"compound_id": 3225304, "pref_name": "BENZENAMINE, 4-(1-METHYL-1-PHENYLETHYL)-N-PHENYL-", "inchikey": "NWCCPBWXLZTMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N/c1-21(2,17-9-5-3-6-10-17)18-13-15-20(16-14-18)22-19-11-7-4-8-12-19/h3-16,22H,1-2H3", "smiles": "CC(C)(c1ccccc1)c1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3200171, "pref_name": "3A,4,5,7A-TETRAHYDRO-3,6-DIMETHYLBENZOFURAN-2(3H)-ONE", "inchikey": "NQWBFQXRASPNLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3", "smiles": "CC1C2CCC(=CC2OC1=O)C"}, {"compound_id": 3456293, "pref_name": "2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)-N-METHOXYPROPANAMIDE", "inchikey": "NVAHIMFGCBTOOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl2N2O4/c1-9(14(20)19-21-2)22-11-3-5-12(6-4-11)23-15-13(17)7-10(16)8-18-15/h3-9H,1-2H3,(H,19,20)", "smiles": "CONC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 3201260, "pref_name": "CIS-N-(CYCLOHEXYLTHIO)HEXAHYDROPHTHALIMIDE", "inchikey": "YFQKGNTXACFMOY-TXEJJXNPSA-N", "inchi": "InChI=1/C14H21NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h10-12H,1-9H2", "smiles": "O=C1N(SC2CCCCC2)C(=O)C3CCCCC13"}, {"compound_id": 3218622, "pref_name": "2,6-BIS(1-PHENYLETHYL)-4-METHYLPHENOL", "inchikey": "QFCGHEBLSUPGPF-UHFFFAOYNA-N", "inchi": "InChI=1S/C23H24O/c1-16-14-21(17(2)19-10-6-4-7-11-19)23(24)22(15-16)18(3)20-12-8-5-9-13-20/h4-15,17-18,24H,1-3H3/t17-,18-/m1/s1", "smiles": "CC(c1ccccc1)c1cc(C)cc(C(C)c2ccccc2)c1O"}, {"compound_id": 3240521, "pref_name": "FOSMENIC ACID", "inchikey": "DFFCSGGDLGVQFC-UHFFFAOYSA-O", "inchi": "InChI=1S/C7H11O3P/c8-7(11(9)10)6-4-2-1-3-5-6/h1-2,6-8H,3-5H2/p+1", "smiles": "OC(C1CCC=CC1)[P+](O)=O"}, {"compound_id": 3246153, "pref_name": "CLOCINIZINE", "inchikey": "ZSQANMZWGKYDER-JXMROGBWSA-N", "inchi": "InChI=1S/C26H27ClN2/c27-25-15-13-24(14-16-25)26(23-11-5-2-6-12-23)29-20-18-28(19-21-29)17-7-10-22-8-3-1-4-9-22/h1-16,26H,17-21H2/b10-7+", "smiles": "Clc1ccc(cc1)C(N2CCN(CC2)CC=Cc3ccccc3)c4ccccc4"}, {"compound_id": 3434062, "pref_name": "2-CHLORO-4-ISOPROPYLAMINO-6-(2-CHLORO-5-PYRIDYLMETHYLAMINO)-1,3,5-TRIAZINE", "inchikey": "PWSHWERTQOCDRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14Cl2N6/c1-7(2)17-12-19-10(14)18-11(20-12)16-6-8-3-4-9(13)15-5-8/h3-5,7H,6H2,1-2H3,(H2,16,17,18,19,20)", "smiles": "CC(C)Nc1nc(Cl)nc(NCc2ccc(Cl)nc2)n1"}, {"compound_id": 3243560, "pref_name": "4-(2-METHOXYETHYL)ANILINE", "inchikey": "LGBFKALRQPQBJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5H,6-7,10H2,1H3", "smiles": "COCCc1ccc(N)cc1"}, {"compound_id": 3452531, "pref_name": "3'-(4-NITRO-PHENYL)-4'-(4-METHYL-PHENYL)-4'HSPIRO[ISOTHIOCHROMENE-3,5'-ISOXAZOL]-4(1H)-ONE", "inchikey": "CPVDTFUQEXCLOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N2O4S/c1-15-6-8-16(9-7-15)21-22(17-10-12-19(13-11-17)26(28)29)25-30-24(21)23(27)20-5-3-2-4-18(20)14-31-24/h2-13,21H,14H2,1H3", "smiles": "Cc1ccc(cc1)C2C(=NOC23SCc4ccccc4C3=O)c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3194494, "pref_name": "2-AMINO-5-CHLORO-2'-FLUOROBENZOPHENONE", "inchikey": "GTGMXPIQRQSORU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9ClFNO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2", "smiles": "O=C(C=1C=CC=CC1F)C2=CC(Cl)=CC=C2N"}, {"compound_id": 3260295, "pref_name": "TRIBUTYLMETHYLAMMONIUM BROMIDE", "inchikey": "DHAWHVVWUNNONG-UHFFFAOYSA-M", "inchi": "InChI=1/C13H30N.BrH/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;/h5-13H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].CCCC[N+](C)(CCCC)CCCC"}, {"compound_id": 3197001, "pref_name": "41-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTYL PALMITATE", "inchikey": "NCMWKUHMNHWWPG-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCCCC"}, {"compound_id": 3252379, "pref_name": "BUTYL NONYL PHTHALATE", "inchikey": "VDNXOMXXJXUGHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32O4/c1-3-5-7-8-9-10-13-17-25-21(23)19-15-12-11-14-18(19)20(22)24-16-6-4-2/h11-12,14-15H,3-10,13,16-17H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCC"}, {"compound_id": 3229617, "pref_name": "3,7-DIMETHYLOCT-6-ENYL 5-OXO-DL-PROLINATE", "inchikey": "IPCMWVOBEOLDAO-ABLWVSNPSA-N", "inchi": "InChI=1/C15H25NO3/c1-11(2)5-4-6-12(3)9-10-19-15(18)13-7-8-14(17)16-13/h5,12-13H,4,6-10H2,1-3H3,(H,16,17)", "smiles": "O=C(OCCC(C)CCC=C(C)C)C1NC(=O)CC1"}, {"compound_id": 3223556, "pref_name": "BUTOBENDINE", "inchikey": "BHXWZZRVYBZYDN-PMJAMFPQSA-N", "inchi": "InChI=1S/C32H48N2O10/c1-11-19(29(33-3)43-31(35)21-15-23(37-5)27(41-9)24(16-21)38-6)13-14-20(12-2)30(34-4)44-32(36)22-17-25(39-7)28(42-10)26(18-22)40-8/h15-20,29-30,33-34H,11-14H2,1-10H3/t19-,20?,29?,30?/m0/s1", "smiles": "CC[C@@H](CCC(CC)C(NC)OC(=O)c1cc(OC)c(OC)c(OC)c1)C(NC)OC(=O)c2cc(OC)c(OC)c(OC)c2"}, {"compound_id": 3259578, "pref_name": "6,6'-DIMETHYL(1,1'-BIPHENYL)-3,3',4,4'-TETRAOL", "inchikey": "XYSDSCUWKAPQBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O4/c1-7-3-11(15)13(17)5-9(7)10-6-14(18)12(16)4-8(10)2/h3-6,15-18H,1-2H3", "smiles": "Cc1cc(O)c(O)cc1c1cc(O)c(O)cc1C"}, {"compound_id": 3247335, "pref_name": "HE2000", "inchikey": "CWVMWSZEMZOUPC-JUAXIXHSSA-N", "inchi": "InChI=1S/C19H29BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](Br)C2=O"}, {"compound_id": 3202113, "pref_name": "C.I. REACTIVE YELLOW 86", "inchikey": "JUNRGNKPIKIXLL-BGBYJAETSA-L", "inchi": "InChI=1S/C18H16Cl2N8O9S2/c1-3-28-14(30)11(13(21)29)6(2)12(15(28)31)27-26-8-4-7(22-18-24-16(19)23-17(20)25-18)9(38(32,33)34)5-10(8)39(35,36)37/h4-5,31H,3H2,1-2H3,(H2,21,29)(H,32,33,34)(H,35,36,37)(H,22,23,24,25)/b27-26+", "smiles": "[Na+].[Na+].CCn1c(O)c(N=Nc2c(cc(c(Nc3nc(Cl)nc(Cl)n3)c2)S(=O)(=O)O)S(=O)(=O)O)c(C)c(C(=O)N)c1=O"}, {"compound_id": 3201108, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 3-HYDROXYPROPYL ESTER", "inchikey": "GNSFRPWPOGYVLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-6(2)7(9)10-5-3-4-8/h8H,1,3-5H2,2H3", "smiles": "CC(=C)C(=O)OCCCO"}, {"compound_id": 3239197, "pref_name": "SLAFRAMINE", "inchikey": "YYIUHLPAZILPSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3", "smiles": "CC(=O)OC1CCN2CC(N)CCC12"}, {"compound_id": 3220501, "pref_name": "CARBAMIC ACID, [[3-(AMINOMETHYL)PHENYL]METHYL]-", "inchikey": "HYKFCGUBCWWEBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c10-5-7-2-1-3-8(4-7)6-11-9(12)13/h1-4,11H,5-6,10H2,(H,12,13)", "smiles": "NCc1cccc(CNC(=O)O)c1"}, {"compound_id": 3443058, "pref_name": "7-CHLORO-1-CYCLOPROPYL-6-FLUORO-N'-(2-HYDROXYBENZYLIDENE)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "RFANGGNOCMWSSS-AQHIEDMUSA-N", "inchi": "InChI=1S/C20H15ClFN3O3/c21-15-8-17-13(7-16(15)22)19(27)14(10-25(17)12-5-6-12)20(28)24-23-9-11-3-1-2-4-18(11)26/h1-4,7-10,12,26H,5-6H2,(H,24,28)/b23-9-", "smiles": "Oc1ccccc1\\C=N/NC(=O)C2=CN(C3CC3)c4cc(Cl)c(F)cc4C2=O"}, {"compound_id": 3251383, "pref_name": "1,2-DIHYDRO-4,6-DIMETHYL-2-OXONICOTINAMIDE", "inchikey": "FVNMEZMALQNFNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-4-3-5(2)10-8(12)6(4)7(9)11/h3H,1-2H3,(H2,9,11)(H,10,12)", "smiles": "Cc1cc(C)c(C(=O)N)c(=O)[nH]1"}, {"compound_id": 3427593, "pref_name": "N-PHTHALOYLANTHRANILIC ACID", "inchikey": "RSKJDIQHYKWJLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9NO4/c17-13-9-5-1-2-6-10(9)14(18)16(13)12-8-4-3-7-11(12)15(19)20/h1-8H,(H,19,20)", "smiles": "OC(=O)c1ccccc1N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3245418, "pref_name": "C.I. DISPERSE BLUE 26", "inchikey": "OKZNPGWYVNZKKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)14-10(20)6-4-8(18-2)12(14)16(13)22/h3-6,17-20H,1-2H3", "smiles": "CNc1ccc(O)c2c1C(=O)c1c(C2=O)c(NC)ccc1O"}, {"compound_id": 3244802, "pref_name": "TRIS(NONYLPHENYL) PHOSPHATE", "inchikey": "OOZBTDPWFHJVEK-UHFFFAOYSA-N", "inchi": "InChI=1/C45H69O4P/c1-4-7-10-13-16-19-22-31-40-34-25-28-37-43(40)47-50(46,48-44-38-29-26-35-41(44)32-23-20-17-14-11-8-5-2)49-45-39-30-27-36-42(45)33-24-21-18-15-12-9-6-3/h25-30,34-39H,4-24,31-33H2,1-3H3", "smiles": "O=P(OC=1C=CC=CC1CCCCCCCCC)(OC=2C=CC=CC2CCCCCCCCC)OC=3C=CC=CC3CCCCCCCCC"}, {"compound_id": 3439048, "pref_name": "1-[(4-METHYLSULFANYL-PHENYLCARBAMOYL)-METHYL]-3-(PHENYLCARBAMOYL)-PYRIDINIUM CHLORIDE", "inchikey": "SYVIECUUDCTCOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O2S.ClH/c1-27-19-11-9-18(10-12-19)22-20(25)15-24-13-5-6-16(14-24)21(26)23-17-7-3-2-4-8-17;/h2-14H,15H2,1H3,(H-,22,23,25,26);1H", "smiles": "[Cl-].CSc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccccc3)cc1"}, {"compound_id": 3226702, "pref_name": "N-BUTYLOLEAMIDE", "inchikey": "WLUWZVUXQSJMCW-SEYXRHQNSA-N", "inchi": "InChI=1/C22H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)23-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3,(H,23,24)", "smiles": "O=C(NCCCC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3258545, "pref_name": "1-BENZYL-1H-PYRAZOL-5-AMINE", "inchikey": "CJDYNUBRSBSSJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3/c11-10-6-7-12-13(10)8-9-4-2-1-3-5-9/h1-7H,8,11H2", "smiles": "Nc1ccnn1Cc1ccccc1"}, {"compound_id": 3227228, "pref_name": "DISODIUM 5,5'-[(1,4-DIOXOBUT-2-ENE-1,4-DIYL)BIS(IMINO-P-PHENYLENEAZO)]DISALICYLATE", "inchikey": "WQJRLJRUKDTIAY-UHFFFAOYSA-L", "inchi": "InChI=1/C30H22N6O8.2Na/c37-25-11-9-21(15-23(25)29(41)42)35-33-19-5-1-17(2-6-19)31-27(39)13-14-28(40)32-18-3-7-20(8-4-18)34-36-22-10-12-26(38)24(16-22)30(43)44;;/h1-16,37-38H,(H,31,39)(H,32,40)(H,41,42)(H,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC(=O)C=CC(=O)NC3=CC=C(N=NC4=CC=C(O)C(=C4)C(=O)[O-])C=C3)=CC=C1O"}, {"compound_id": 3239813, "pref_name": "LITHIUM P-[[P-[[P-(DIETHYLAMINO)PHENYL]AZO]PHENYL]AZO]BENZENESULPHONATE", "inchikey": "XHJGMLSNEAAFDN-UHFFFAOYSA-M", "inchi": "InChI=1/C22H23N5O3S.Li/c1-3-27(4-2)21-13-9-19(10-14-21)25-23-17-5-7-18(8-6-17)24-26-20-11-15-22(16-12-20)31(28,29)30;/h5-16H,3-4H2,1-2H3,(H,28,29,30);/q;+1/p-1", "smiles": "[Li+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=C3)N(CC)CC)C=C2)C=C1"}, {"compound_id": 3235685, "pref_name": "2-((5-NITRO-2-PYRIDYL)AMINO)ETHANOL", "inchikey": "STGZMDMCSWZWHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O3/c11-4-3-8-7-2-1-6(5-9-7)10(12)13/h1-2,5,11H,3-4H2,(H,8,9)", "smiles": "OCCNc1ncc(cc1)[N+](=O)[O-]"}, {"compound_id": 3213212, "pref_name": "MC-NFKA", "inchikey": "PLRHHYYFAQRVST-DJNDZUCYSA-N", "inchi": "InChI=1S/C51H66N8O14/c1-27(23-28(2)41(73-9)24-34-15-11-10-12-16-34)19-20-36-29(3)44(63)56-38(50(69)70)21-22-42(62)59(8)33(7)48(67)54-32(6)47(66)57-39(25-40(61)35-17-13-14-18-37(35)52-26-60)49(68)58-43(51(71)72)30(4)45(64)53-31(5)46(65)55-36/h10-20,23,26,28-32,36,38-39,41,43H,7,21-22,24-25H2,1-6,8-9H3,(H,52,60)(H,53,64)(H,54,67)(H,55,65)(H,56,63)(H,57,66)(H,58,68)(H,69,70)(H,71,72)/b20-19+,27-23+/t28-,29-,30-,31-,32+,36-,38+,39-,41-,43+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](C)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C(C=CC=C3)=C3NC=O)=O)=O)=O)=O)=O"}, {"compound_id": 3198937, "pref_name": "GLUCOSULFAMIDE", "inchikey": "YEYZSIPYIGWRIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N2O11S2/c16-5-9(18)10(19)11(20)12(21)13(28(24,25)26)15-7-1-3-8(4-2-7)27(22,23)14-6-17/h1-4,9-21H,5-6H2,(H,24,25,26)", "smiles": "[Na+].OCN[S](=O)(=O)c1ccc(NC(C(O)C(O)C(O)C(O)CO)[S](O)(=O)=O)cc1"}, {"compound_id": 3243941, "pref_name": "9-FLUORO-11\u00df,21-DIHYDROXYPREGNA-1,4,16-TRIENE-3,20-DIONE 21-ACETATE", "inchikey": "YVPGZUWNVLRAKT-XYNXPQAZSA-N", "inchi": "InChI=1/C23H27FO5/c1-13(25)29-12-19(27)18-7-6-16-17-5-4-14-10-15(26)8-9-22(14,3)23(17,24)20(28)11-21(16,18)2/h7-10,16-17,20,28H,4-6,11-12H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC=C(C(=O)COC(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3237850, "pref_name": "ETHYL CYCLOHEXANE PROPIONATE", "inchikey": "NRVPMFHPHGBQLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h10H,2-9H2,1H3", "smiles": "CCOC(=O)CCC1CCCCC1"}, {"compound_id": 3196471, "pref_name": "N-BENZYLBENZAMIDE", "inchikey": "LKQUCICFTHBFAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)", "smiles": "O=C(NCc1ccccc1)c1ccccc1"}, {"compound_id": 3260251, "pref_name": "2-CHLOROBENZYL CHLORIDE", "inchikey": "BASMANVIUSSIIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2", "smiles": "ClCc1ccccc1Cl"}, {"compound_id": 3453019, "pref_name": "3-CARBOXAMIDO-8-CHLORO-2-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-4-OXO-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE", "inchikey": "VQHTTWMQPZOAJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClN5O3S/c18-10-1-2-11-12(9-10)27-17-20-15(13(14(19)25)16(26)23(11)17)22-5-3-21(4-6-22)7-8-24/h1-2,9,24H,3-8H2,(H2,19,25)", "smiles": "NC(=O)C1=C(N=C2Sc3cc(Cl)ccc3N2C1=O)N4CCN(CCO)CC4"}, {"compound_id": 3206783, "pref_name": "1,3-BIS(2-HYDROXYETHOXY)PROPAN-2-OL", "inchikey": "ODMOFUHYUDOOFU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O5/c8-1-3-11-5-7(10)6-12-4-2-9/h7-10H,1-6H2", "smiles": "OCCOCC(O)COCCO"}, {"compound_id": 3204659, "pref_name": "4,6-DIAMINO-2(1H)-PYRIMIDINETHIONE", "inchikey": "QCAWOHUJKPKOMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)", "smiles": "Nc1cc(N)nc(=S)[nH]1"}, {"compound_id": 3214614, "pref_name": "NICOTINE MET 22-487", "inchikey": "GGJMOFDMTVBYBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31ClN2O11/c1-24(22,7-3-5-10(24)9-4-2-6-23-8-9)18-16(12(26)13(27)17(33-18)19(30)31)34-21-15(29)11(25)14(28)20(32)35-21/h2,4,6,8,10-18,20-21,25-29,32H,3,5,7H2,1H3,(H,30,31)", "smiles": "N1(C3C(C(C(C(O3)C(O)=O)O)O)OC4OC(C(C(C4O)O)O)O)(C(c2cnccc2)CCC1)(Cl)C"}, {"compound_id": 3206389, "pref_name": "NAMINTEROL", "inchikey": "NHMIZLSLXVYTTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2O3/c1-13(7-14-3-5-18(24-2)6-4-14)21-11-19(23)16-8-15(12-22)9-17(20)10-16/h3-6,8-10,13,19,21-23H,7,11-12,20H2,1-2H3", "smiles": "COc1ccc(CC(C)NCC(O)c2cc(N)cc(CO)c2)cc1"}, {"compound_id": 3455072, "pref_name": "BENZOIC ACID(1R,4S,5S,6R,7S,8R,9R,12R)-5,8,12-TRIACETOXY-4-ACETYL-6-HYDROXY-2,10,10-TRIMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-7-YL ESTER", "inchikey": "GZLDHWRFYBTNAA-RZKXHYTPSA-N", "inchi": "InChI=1S/C29H36O11/c1-14-13-20(15(2)30)23(37-17(4)32)28(35)25(39-26(34)19-11-9-8-10-12-19)22(36-16(3)31)21-24(38-18(5)33)29(14,28)40-27(21,6)7/h8-12,14,20-25,35H,13H2,1-7H3/t14?,20-,21-,22-,23+,24-,25+,28-,29-/m1/s1", "smiles": "CC1C[C@@H]([C@H](OC(=O)C)[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)C)[C@@H]4[C@@H](OC(=O)C)[C@]12OC4(C)C)C(=O)C"}, {"compound_id": 3255170, "pref_name": "1,2,3,7-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "SKGXYFVQZVPEFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-1-2-7-8(3-5)17-9-4-6(14)10(15)11(16)12(9)18-7/h1-4H", "smiles": "ClC1=CC=C2OC3=C(OC2=C1)C=C(Cl)C(Cl)=C3Cl"}, {"compound_id": 3226527, "pref_name": "2-(2-(2-METHOXYETHOXY)ETHOXY)BENZENE-1,4-DIAMINE", "inchikey": "XJKJEBRXZVBBCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O3/c1-14-4-5-15-6-7-16-11-8-9(12)2-3-10(11)13/h2-3,8H,4-7,12-13H2,1H3", "smiles": "COCCOCCOc1c(N)ccc(N)c1"}, {"compound_id": 3194437, "pref_name": "PYRROLIDINE, 1-(2,5-DIBUTOXY-4-NITROPHENYL)-", "inchikey": "UNMQMJVEAHOWNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O4/c1-3-5-11-23-17-14-16(20(21)22)18(24-12-6-4-2)13-15(17)19-9-7-8-10-19/h13-14H,3-12H2,1-2H3", "smiles": "CCCCOc1cc(N2CCCC2)c(OCCCC)cc1[N+](=O)[O-]"}, {"compound_id": 3441693, "pref_name": "CNIDILIDE", "inchikey": "UXDIXFDKSPCUIX-AXFHLTTASA-N", "inchi": "InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1", "smiles": "CCCC[C@@H]1OC(=O)[C@@H]2C=CCC[C@H]12"}, {"compound_id": 3208434, "pref_name": "3H-PYRAZOL-3-ONE, 2-(4-AMINOPHENYL)-5-ETHOXY-2,4-DIHYDRO-", "inchikey": "IZFXFWHTVIURLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O2/c1-2-16-10-7-11(15)14(13-10)9-5-3-8(12)4-6-9/h3-6H,2,7,12H2,1H3", "smiles": "CCOC1=NN(C(=O)C1)c1ccc(N)cc1"}, {"compound_id": 3203508, "pref_name": "1-AMINO-4-HYDROXY-2-(4-(2-PHENOXYETHOXY)PHENOXY)ANTHRAQUINONE", "inchikey": "XRESJEKELBUBIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21NO6/c29-26-23(16-22(30)24-25(26)28(32)21-9-5-4-8-20(21)27(24)31)35-19-12-10-18(11-13-19)34-15-14-33-17-6-2-1-3-7-17/h1-13,16,30H,14-15,29H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1Oc1ccc(OCCOc2ccccc2)cc1"}, {"compound_id": 3430408, "pref_name": "OKARAMINE A", "inchikey": "XOYCJCSLHCTYSV-HTFKTHENSA-N", "inchi": "InChI=1S/C32H32N4O3/c1-6-31(4,5)36-23-14-10-8-12-21(23)32(39)18-25-27(37)34-16-15-30(2,3)26-20(19-11-7-9-13-22(19)33-26)17-24(34)28(38)35(25)29(32)36/h6-17,25,29,33,39H,1,18H2,2-5H3/b16-15-,24-17-/t25-,29-,32-/m1/s1", "smiles": "CC(C)(C=C)N1[C@H]2N3[C@H](C[C@@]2(O)c4ccccc14)C(=O)N5\\C=C/C(C)(C)c6[nH]c7ccccc7c6\\C=C/5\\C3=O"}, {"compound_id": 3232910, "pref_name": "BUTYL \u00df-D-GLUCOPYRANOSIDE", "inchikey": "BZANQLIRVMZFOS-HOTMZDKISA-N", "inchi": "InChI=1/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3", "smiles": "CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3456136, "pref_name": "5-TERT-BUTYL-N-(3-HYDROXYPHENYL)-2-PYRAZINECARBOXAMIDE", "inchikey": "NPTDZPNKARLYAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O2/c1-15(2,3)13-9-16-12(8-17-13)14(20)18-10-5-4-6-11(19)7-10/h4-9,19H,1-3H3,(H,18,20)", "smiles": "CC(C)(C)c1cnc(cn1)C(=O)Nc2cccc(O)c2"}, {"compound_id": 3436133, "pref_name": "1-(2,4-DIFLUOROPHENYL)-3-P-TOLYLPROPANE-1,3-DIONE", "inchikey": "UBDTUEAEKXZKQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12F2O2/c1-10-2-4-11(5-3-10)15(19)9-16(20)13-7-6-12(17)8-14(13)18/h2-8H,9H2,1H3", "smiles": "Cc1ccc(cc1)C(=O)CC(=O)c2ccc(F)cc2F"}, {"compound_id": 3221936, "pref_name": "ETHANONE, 1-[1,6-DIMETHYL-4-(4-METHYL-3-PENTENYL)-3-CYCLOHEXEN-1-YL]-", "inchikey": "QKKSNZVRCDPKTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-12(2)7-6-8-15-9-10-16(5,14(4)17)13(3)11-15/h7,9,13H,6,8,10-11H2,1-5H3", "smiles": "CC1CC(=CCC1(C)C(C)=O)CCC=C(C)C"}, {"compound_id": 3255696, "pref_name": "18-HYDROXYRETINOIC ACID", "inchikey": "XSJOIRFEYHJNAW-FCKHSPHMSA-N", "inchi": "InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13+", "smiles": "C/C(=CC=CC(=CC(=O)O)C)/C=C/C1=C(CCCC1(C)C)CO"}, {"compound_id": 3255655, "pref_name": "6-METHYL-4-(2-METHYL-1-PROPENYL)OCT-5-EN-2-ONE", "inchikey": "MMLUMKGUBDXUCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-6-11(4)8-13(7-10(2)3)9-12(5)14/h7-8,13H,6,9H2,1-5H3", "smiles": "CC/C(C)=C/C(CC(C)=O)C=C(C)C"}, {"compound_id": 3240696, "pref_name": "1-[3-(DIMETHYLAMINO)PROPYL]UREA", "inchikey": "IIVBUJGYWCCLNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N3O/c1-9(2)5-3-4-8-6(7)10/h3-5H2,1-2H3,(H3,7,8,10)", "smiles": "CN(C)CCCNC(N)=O"}, {"compound_id": 3444278, "pref_name": "5-ADAMANTAMIDO-1-(2,4-DINITROPHENYL)-1H-4-PYRAZOLECARBONITRILE", "inchikey": "AJNWJAAHBUJBTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N6O5/c22-10-15-11-23-25(17-2-1-16(26(29)30)6-18(17)27(31)32)19(15)24-20(28)21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,11-14H,3-5,7-9H2,(H,24,28)", "smiles": "[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])n2ncc(C#N)c2NC(=O)C34CC5CC(CC(C5)C3)C4"}, {"compound_id": 2124981, "pref_name": "PIMAVANSERIN TARTRATE", "inchikey": "RGSULKHNAKTFIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/2C25H34FN3O2.C4H6O6/c2*1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;5-1(3(7)8)2(6)4(9)10/h2*4-11,19,23H,12-18H2,1-3H3,(H,27,30);1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3250820, "pref_name": "1-[(DIMETHYLPHENYL)AZO]-2-NAPHTHOL", "inchikey": "OZIPZYGKCQRLKN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N2O/c1-12-6-5-9-16(13(12)2)19-20-18-15-8-4-3-7-14(15)10-11-17(18)21/h3-11,21H,1-2H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=CC=CC(=C3C)C"}, {"compound_id": 3238338, "pref_name": "PROPANE-1,2,3-TRIYL TRIVALERATE", "inchikey": "PZJLFHDNXGAZHU-UHFFFAOYSA-N", "inchi": "InChI=1/C18H32O6/c1-4-7-10-16(19)22-13-15(24-18(21)12-9-6-3)14-23-17(20)11-8-5-2/h15H,4-14H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CCCC)COC(=O)CCCC)CCCC"}, {"compound_id": 3233040, "pref_name": "BUTANOIC ACID, 2-METHYLBUTYL ESTER", "inchikey": "MBZKQDXXFMITAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-4-6-9(10)11-7-8(3)5-2/h8H,4-7H2,1-3H3", "smiles": "CCCC(=O)OCC(C)CC"}, {"compound_id": 3239271, "pref_name": "ESCULAMINE", "inchikey": "VQSXXDXNONIOGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO6/c1-9-6-13(20)22-15-10(9)7-12(19)14(21)11(15)8-16(2-4-17)3-5-18/h6-7,17-19,21H,2-5,8H2,1H3", "smiles": "[Cl-].CC1=CC(=O)Oc2c(C[NH+](CCO)CCO)c(O)c(O)cc12"}, {"compound_id": 3224505, "pref_name": "PHENYL 4-CHLORO-3-OXOBUTYRATE", "inchikey": "RMNCNUDRSVATNM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9ClO3/c11-7-8(12)6-10(13)14-9-4-2-1-3-5-9/h1-5H,6-7H2", "smiles": "O=C(OC=1C=CC=CC1)CC(=O)CCl"}, {"compound_id": 3452200, "pref_name": "1-ETHYL-6-FLUORO-1,4-DIHYDRO-7-[4-{5-(2-OXO-2-PNITROPHENYLETHYLTHIO)-1,3,4-THIADIAZOL-2-YL}PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "WUJCJNBCKGELHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23FN6O6S2/c1-2-30-13-18(24(36)37)23(35)17-11-19(27)21(12-20(17)30)31-7-9-32(10-8-31)25-28-29-26(41-25)40-14-22(34)15-3-5-16(6-4-15)33(38)39/h3-6,11-13H,2,7-10,14H2,1H3,(H,36,37)", "smiles": "CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(CC3)c4nnc(SCC(=O)c5ccc(cc5)[N+](=O)[O-])s4"}, {"compound_id": 3200344, "pref_name": "ISOBUTYL CYCLOHEXYLPROPIONATE", "inchikey": "JAFAFLLABLOGLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3", "smiles": "CC(C)COC(=O)CCC1CCCCC1"}, {"compound_id": 3251397, "pref_name": "3,5,5-TRIMETHYLHEXYL DIHYDROGEN PHOSPHATE", "inchikey": "CPVSQXHMFHZDCI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21O4P/c1-8(7-9(2,3)4)5-6-13-14(10,11)12/h8H,5-7H2,1-4H3,(H2,10,11,12)", "smiles": "O=P(O)(O)OCCC(C)CC(C)(C)C"}, {"compound_id": 3240760, "pref_name": "2,4,6-TRIMETHYLPIPERIDINE", "inchikey": "GELXVDNNZSIRQA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17N/c1-6-4-7(2)9-8(3)5-6/h6-9H,4-5H2,1-3H3", "smiles": "N1C(C)CC(C)CC1C"}, {"compound_id": 3196670, "pref_name": "TERBUFOS SULFOXIDE", "inchikey": "KKOYBOFPUBHPFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3", "smiles": "CCOP(=S)(OCC)SCS(=O)C(C)(C)C"}, {"compound_id": 3440373, "pref_name": "(2-CHLORO-4-ETHANESULFONYL-3-ETHOXY-PHENYL)-(3-HYDROXY-5-METHYL-3H-IMIDAZOL-4-YL)-METHANONE", "inchikey": "ZZGALUOTCAIANV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN2O5S/c1-4-23-15-11(24(21,22)5-2)7-6-10(12(15)16)14(19)13-9(3)17-8-18(13)20/h6-8,20H,4-5H2,1-3H3", "smiles": "CCOc1c(Cl)c(ccc1S(=O)(=O)CC)C(=O)c2c(C)ncn2O"}, {"compound_id": 2128218, "pref_name": "SIVELESTAT", "inchikey": "BTGNGJJLZOIYID-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)", "smiles": "CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1"}, {"compound_id": 3456738, "pref_name": "(S)-6-CARBAMOYLMETHYLOXY-2,3-DIMETHOXYPHENANTHRO-[9,10-B]INDOLIZIDINE", "inchikey": "WNRWVFNKJBKSSV-ZDUSSCGKSA-N", "inchi": "InChI=1S/C23H24N2O4/c1-27-21-10-18-16-8-13-4-3-7-25(13)12-20(16)15-6-5-14(29-23(24)26)9-17(15)19(18)11-22(21)28-2/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3,(H2,24,26)/t13-/m0/s1", "smiles": "COc1cc2c3C[C@@H]4CCCN4Cc3c5ccc(OC(=O)N)cc5c2cc1OC"}, {"compound_id": 3238585, "pref_name": "4,8-DICYCLOHEXYL-2,10-DIMETHYL-6-(OCTADECYLOXY)-12H-DIBENZO(D,G)(1,3,2)DIOXAPHOSPHOCIN", "inchikey": "WBZZEDPMJDXDFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H71O3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-46-49-47-44-40(31-36(2)33-42(44)38-26-21-19-22-27-38)35-41-32-37(3)34-43(45(41)48-49)39-28-23-20-24-29-39/h31-34,38-39H,4-30,35H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCOP1Oc2c(cc(C)cc2Cc2cc(C)cc(C3CCCCC3)c2O1)C1CCCCC1"}, {"compound_id": 3239907, "pref_name": "(3-AMINOPHENYL)URONIUM CHLORIDE", "inchikey": "VTTUKXZEJFCOIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O.ClH/c8-5-2-1-3-6(4-5)10-7(9)11;/h1-4H,8H2,(H3,9,10,11);1H", "smiles": "[Cl-].Nc1cccc(c1)[NH+]=C(N)O"}, {"compound_id": 3458867, "pref_name": "6-HYDROXY-2,2-HEXAMETHYLENE-2,3-DIHYDROBENZOPYRAN-4-ONE THIOSEMICARBAZONE", "inchikey": "YJEMRRRBFMNSFI-QGOAFFKASA-N", "inchi": "InChI=1S/C16H21N3O2S/c17-15(22)19-18-13-10-16(7-3-1-2-4-8-16)21-14-6-5-11(20)9-12(13)14/h5-6,9,20H,1-4,7-8,10H2,(H3,17,19,22)/b18-13+", "smiles": "NC(=S)N\\N=C\\1/CC2(CCCCCC2)Oc3ccc(O)cc13"}, {"compound_id": 3214172, "pref_name": "4-(METHYLTHIO)BUTANOL", "inchikey": "JNTVUHZXIJFHAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3", "smiles": "CSCCCCO"}, {"compound_id": 3227418, "pref_name": "3-[2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]-1,1-DIMETHYLUREA", "inchikey": "WPKYGXCUDANURX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10ClF3N2O/c1-16(2)9(17)15-8-5-6(10(12,13)14)3-4-7(8)11/h3-5H,1-2H3,(H,15,17)", "smiles": "O=C(NC1=CC(=CC=C1Cl)C(F)(F)F)N(C)C"}, {"compound_id": 3231094, "pref_name": "5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID, 8-OXO-7-[(2-PHENYLACETYL)AMINO]-3-[[4-(4-PYRIDINYL)-2-THIAZOLYL]THIO]-, DIPHENYLMETHYL ESTER, (6R,7R)-", "inchikey": "VXJFBSXELWIKCO-KAODMTDESA-N", "inchi": "InChI=1S/C36H28N4O4S3/c41-29(20-23-10-4-1-5-11-23)39-30-33(42)40-31(35(43)44-32(25-12-6-2-7-13-25)26-14-8-3-9-15-26)28(22-45-34(30)40)47-36-38-27(21-46-36)24-16-18-37-19-17-24/h1-19,21,30,32,34H,20,22H2,(H,39,41)/t30-,34-/m1/s1", "smiles": "O=C(Cc1ccccc1)N[C@H]1[C@H]2SCC(Sc3nc(cs3)-c3ccncc3)=C(N2C1=O)C(=O)OC(c1ccccc1)c1ccccc1"}, {"compound_id": 3454309, "pref_name": "7-CARBOXY-2-OXOHEPTAN-1-AMINIUM CHLORIDE", "inchikey": "UUDMHRYCKXFSKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO3.ClH/c9-6-7(10)4-2-1-3-5-8(11)12;/h1-6,9H2,(H,11,12);1H", "smiles": "Cl.NCC(=O)CCCCCC(=O)O"}, {"compound_id": 3450099, "pref_name": "TAGALSIN H", "inchikey": "ZWZOZRNYABZXCN-JAQSECSASA-N", "inchi": "InChI=1S/C19H30O3/c1-6-17(3)9-10-19(5)14(12-17)7-8-18(4,13(2)20)15(19)11-16(21)22/h6,14-15H,1,7-12H2,2-5H3,(H,21,22)/t14-,15-,17-,18+,19-/m0/s1", "smiles": "CC(=O)[C@@]1(C)CC[C@H]2C[C@](C)(CC[C@]2(C)[C@H]1CC(=O)O)C=C"}, {"compound_id": 3436086, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-(3-NITROPHENYL)-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "CNDPWIJZPHZPKX-SFHVURJKSA-N", "inchi": "InChI=1S/C22H23N3O5/c1-3-29-22(26)17-12(2)30-21-19(20(23)15-9-4-5-10-16(15)24-21)18(17)13-7-6-8-14(11-13)25(27)28/h6-8,11,18H,3-5,9-10H2,1-2H3,(H2,23,24)/t18-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3251404, "pref_name": "3-HYDROXY-4-[[2-METHYL-5-[(1-METHYLETHOXY)CARBONYL]PHENYL]AZO]-2-NAPHTHOIC ACID", "inchikey": "PUXFWKDBUFGVKA-UHFFFAOYSA-N", "inchi": "InChI=1/C22H20N2O5/c1-12(2)29-22(28)15-9-8-13(3)18(11-15)23-24-19-16-7-5-4-6-14(16)10-17(20(19)25)21(26)27/h4-12,25H,1-3H3,(H,26,27)", "smiles": "O=C(O)C1=CC=2C=CC=CC2C(N=NC3=CC(=CC=C3C)C(=O)OC(C)C)=C1O"}, {"compound_id": 3209149, "pref_name": "DIHYDRO-3-METHYL-2H-PYRAN-2,6(3H)-DIONE", "inchikey": "YQLVIOYSGHEJDA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O3/c1-4-2-3-5(7)9-6(4)8/h4H,2-3H2,1H3", "smiles": "O=C1OC(=O)C(C)CC1"}, {"compound_id": 3240810, "pref_name": "(E)-1-(1-CYCLODODECEN-1-YL)ETHAN-1-ONE", "inchikey": "MLCBOXBUBJRZHC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-13(15)14-11-9-7-5-3-2-4-6-8-10-12-14/h11H,2-10,12H2,1H3", "smiles": "O=C(C1=CCCCCCCCCCC1)C"}, {"compound_id": 3197736, "pref_name": "N-[2-[(2,3-DIHYDRO-1,5-DIMETHYL-3-OXO-2-PHENYL-1H-PYRAZOL-4-YL)AMINO]-2-OXOETHYL]NICOTINAMIDE MONOHYDROCHLORIDE", "inchikey": "KUACECLRQMFTQS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H19N5O3.ClH/c1-13-17(19(27)24(23(13)2)15-8-4-3-5-9-15)22-16(25)12-21-18(26)14-7-6-10-20-11-14;/h3-11H,12H2,1-2H3,(H,21,26)(H,22,25);1H", "smiles": "Cl.O=C(NCC(=O)NC=1C(=O)N(C=2C=CC=CC2)N(C1C)C)C=3C=NC=CC3"}, {"compound_id": 3435658, "pref_name": "2-ACETAMIDO-N-(2-METHOXYBENZYL)ACRYLAMIDE", "inchikey": "PYIUYXOOFHQOQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O3/c1-9(15-10(2)16)13(17)14-8-11-6-4-5-7-12(11)18-3/h4-7H,1,8H2,2-3H3,(H,14,17)(H,15,16)", "smiles": "COc1ccccc1CNC(=O)C(=C)NC(=O)C"}, {"compound_id": 3249040, "pref_name": "(R)-(-)-LAVANDULOL", "inchikey": "CZVXBFUKBZRMKR-JTQLQIEISA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1", "smiles": "CC(=CC[C@@H](CO)C(=C)C)C;CC(C)=CC[C@@H](CO)C(C)=C"}, {"compound_id": 3211913, "pref_name": "3-(BENZOYLOXY)-2-METHYL-4H-PYRAN-4-ONE", "inchikey": "GBNUKEJIAQPSJH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10O4/c1-9-12(11(14)7-8-16-9)17-13(15)10-5-3-2-4-6-10/h2-8H,1H3", "smiles": "O=C(OC=1C(=O)C=COC1C)C=2C=CC=CC2"}, {"compound_id": 3251942, "pref_name": "ACETYLACETIC ACID, SODIUM SALT", "inchikey": "UAKCMIIOSJFOTD-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H6O3.Na/c1-3(5)2-4(6)7;/h2H2,1H3,(H,6,7);/q;+1/p-1", "smiles": "[Na+].CC(=O)CC([O-])=O"}, {"compound_id": 3231637, "pref_name": "3-CHLORO-4-(DICHLOROMETHYL)-2(5H)-FURANONE", "inchikey": "WNQKLIFDPFSPIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Cl3O2/c6-3-2(4(7)8)1-10-5(3)9/h4H,1H2", "smiles": "ClC(Cl)C1=C(Cl)C(=O)OC1"}, {"compound_id": 3209362, "pref_name": "(2R-TRANS)-2-(2,2-BIS(4-(ACETOXY)PHENYL)-1,3-BENZODIOXOL-5-YL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,5,7-TRIOL", "inchikey": "LFPLGZNEEHJDAC-JTSJOTPCSA-N", "inchi": "InChI=1S/C32H26O10/c1-17(33)38-23-8-4-20(5-9-23)32(21-6-10-24(11-7-21)39-18(2)34)41-28-12-3-19(13-30(28)42-32)31-27(37)16-25-26(36)14-22(35)15-29(25)40-31/h3-15,27,31,35-37H,16H2,1-2H3/t27-,31+/m0/s1", "smiles": "CC(=O)Oc1ccc(cc1)C1(Oc2c(O1)cc(cc2)C1Oc2cc(O)cc(O)c2CC1O)c1ccc(OC(=O)C)cc1"}, {"compound_id": 3459236, "pref_name": "7-(4-METHOXYPHENYL)-8,9-DIPHENYL-7H-PYRROLO[3,2-E][1,2,4]TRIAZOLO[4,3-C]PYRIMID IN-3-THIONE", "inchikey": "HKYJXXZAROCSCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N5OS/c1-32-20-14-12-19(13-15-20)31-23(18-10-6-3-7-11-18)21(17-8-4-2-5-9-17)22-24(31)27-16-30-25(22)28-29-26(30)33/h2-16,22,24H,1H3,(H,29,33)", "smiles": "COc1ccc(cc1)N2C3N=CN4C(=S)NN=C4C3C(=C2c5ccccc5)c6ccccc6"}, {"compound_id": 3253395, "pref_name": "2,2-BIS(HYDROXYMETHYL)PROPANE-1,3-DIYL DIMYRISTATE", "inchikey": "WSETZJFXXOFEBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H64O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-31(36)38-29-33(27-34,28-35)30-39-32(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-30H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCC"}, {"compound_id": 3218140, "pref_name": "2-PROPYNYL METHACRYLATE", "inchikey": "PZAWASVJOPLHCJ-UHFFFAOYSA-N", "inchi": 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{"compound_id": 3215292, "pref_name": "DIPROPYL TARTRATE", "inchikey": "WCHBXSPACACNBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O6/c1-3-5-15-9(13)7(11)8(12)10(14)16-6-4-2/h7-8,11-12H,3-6H2,1-2H3", "smiles": "CCCOC(=O)C(O)C(O)C(=O)OCCC"}, {"compound_id": 2319006, "pref_name": "DSM-265", "inchikey": "OIZSVTOIBNSVOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3", "smiles": "Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1"}, {"compound_id": 2319997, "pref_name": "VT-1598", "inchikey": "UDGASIIGNCBLSI-PMERELPUSA-N", "inchi": "InChI=1S/C31H20F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2/t30-/m0/s1", "smiles": "N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1"}, {"compound_id": 3446117, "pref_name": "1-{4-[4-BENZOYL-3-(3-PHENYL-UREIDOCARBONYL)-5-PHENYL-PYRAZOL-1-YL]-BENZOYL}-3-PHENYL-UREA", "inchikey": "JHMINSZHRQCZJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H28N6O5/c45-34(26-15-7-2-8-16-26)31-32(36(47)42-38(49)40-29-19-11-4-12-20-29)43-44(33(31)25-13-5-1-6-14-25)30-23-21-27(22-24-30)35(46)41-37(48)39-28-17-9-3-10-18-28/h1-24H,(H2,39,41,46,48)(H2,40,42,47,49)", "smiles": "O=C(NC(=O)c1ccc(cc1)n2nc(C(=O)NC(=O)Nc3ccccc3)c(C(=O)c4ccccc4)c2c5ccccc5)Nc6ccccc6"}, {"compound_id": 3215070, "pref_name": "2,5-CYCLOHEXADIENE-1,4-DIONE, 2,5-DICHLORO-", "inchikey": "LNXVNZRYYHFMEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H", "smiles": "ClC1=CC(=O)C(=CC1=O)Cl"}, {"compound_id": 3246284, "pref_name": "PIRIQUALONE", "inchikey": "MYGZNGAHFWOCLI-UHFFFAOYSA-N", "inchi": "InChI=1/C22H17N3O/c1-16-8-2-5-12-20(16)25-21(14-13-17-9-6-7-15-23-17)24-19-11-4-3-10-18(19)22(25)26/h2-15H,1H3", "smiles": "O=C1C=2C=CC=CC2N=C(C=CC3=NC=CC=C3)N1C=4C=CC=CC4C"}, {"compound_id": 3444724, "pref_name": "N'-(1-(2,5-DIMETHOXYPHENYL)ETHYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "XWZDQVWRJSGQHU-WOJGMQOQSA-N", "inchi": "InChI=1S/C16H17N3O3/c1-11(14-10-13(21-2)4-5-15(14)22-3)18-19-16(20)12-6-8-17-9-7-12/h4-10H,1-3H3,(H,19,20)/b18-11+", "smiles": "COc1ccc(OC)c(c1)\\C(=N\\NC(=O)c2ccncc2)\\C"}, {"compound_id": 3452749, "pref_name": "5'-(4-ISOPROPYLTHIAZOL-2-YL)-4'-PHENYL-4'H-1',2',4'-TRIAZOL-3'-YLTHIO-(4''-NITROMETHYLBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "COXQXPBITPVULW-WGOQTCKBSA-N", "inchi": "InChI=1S/C24H23N7O3S2/c1-15(2)20-13-35-23(25-20)22-28-29-24(30(22)18-7-5-4-6-8-18)36-14-21(32)27-26-16(3)17-9-11-19(12-10-17)31(33)34/h4-13,15H,14H2,1-3H3,(H,27,32)/b26-16+", "smiles": "CC(C)c1csc(n1)c2nnc(SCC(=O)N\\N=C(/C)\\c3ccc(cc3)[N+](=O)[O-])n2c4ccccc4"}, {"compound_id": 3456520, "pref_name": "2-(5-((2-CHLOROPHENOXY)METHYL)-1,3,4-THIADIAZOL-2-YLAMINO)BENZOIC ACID", "inchikey": "MKHAEYOPCFKCMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O3S/c17-11-6-2-4-8-13(11)23-9-14-19-20-16(24-14)18-12-7-3-1-5-10(12)15(21)22/h1-8H,9H2,(H,18,20)(H,21,22)", "smiles": "OC(=O)c1ccccc1Nc2nnc(COc3ccccc3Cl)s2"}, {"compound_id": 3258693, "pref_name": "N-(3-CARBOXY-1-OXO-SULFOPROPYL)-N-C16", "inchikey": "CWQUNXSKASSJGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H37NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(21)17(19(22)23)27(24,25)26/h17H,2-16H2,1H3,(H,20,21)(H,22,23)(H,24,25,26)", "smiles": "O=C(C(C(O)=O)S(O)(=O)=O)NCCCCCCCCCCCCCCCC"}, {"compound_id": 3219988, "pref_name": "HEXANOIC ACID", "inchikey": "FUZZWVXGSFPDMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)", "smiles": "CCCCCC(O)=O"}, {"compound_id": 3207740, "pref_name": "ARISTOLOCHIC ACID IA", "inchikey": "LGZIKBZSCRORQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO7/c18-11-3-1-2-7-8(11)4-10(17(21)22)13-9(16(19)20)5-12-15(14(7)13)24-6-23-12/h1-5,18H,6H2,(H,19,20)", "smiles": "OC(=O)C1=CC2=C(OCO2)C2=C3C=CC=C(O)C3=CC(=C12)[N+]([O-])=O"}, {"compound_id": 3226449, "pref_name": "ISOFENPHOS-OXON", "inchikey": "DZUPKTNAUCDVTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24NO5P/c1-6-19-22(18,16-11(2)3)21-14-10-8-7-9-13(14)15(17)20-12(4)5/h7-12H,6H2,1-5H3,(H,16,18)", "smiles": "CCOP(=O)(NC(C)C)Oc1ccccc1C(=O)OC(C)C"}, {"compound_id": 3247158, "pref_name": "DIVANADIUM PENTAOXIDE", "inchikey": "GNTDGMZSJNCJKK-UHFFFAOYSA-N", "inchi": "InChI=1S/5O.2V", "smiles": "O=[V](=O)O[V](=O)=O"}, {"compound_id": 3122969, "pref_name": "REVUMENIB", "inchikey": "FRVSRBKUQZKTOW-YOCNBXQISA-N", "inchi": "InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3/t24-,26-", "smiles": "CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C"}, {"compound_id": 3435671, "pref_name": "9,10-DIHYDRO-7-(4-METHYLPHENYL)-7H,11HBENZOPYRANO[3,2-C]CHROMENE-6,8-DIONE", "inchikey": "QAMVTGJGIVJVJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18O4/c1-13-9-11-14(12-10-13)19-20-16(24)6-4-8-18(20)26-22-15-5-2-3-7-17(15)27-23(25)21(19)22/h2-3,5,7,9-12,19H,4,6,8H2,1H3", "smiles": "Cc1ccc(cc1)C2C3=C(CCCC3=O)OC4=C2C(=O)Oc5ccccc45"}, {"compound_id": 3443234, "pref_name": "1-CYCLOPROPYL-7-(3-((ISOPROPYLAMINO)METHYL)PYRROLIDIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "KIXKJNJCHBOALF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O3/c1-13(2)22-10-14-7-8-23(11-14)16-5-6-17-19(9-16)24(15-3-4-15)12-18(20(17)25)21(26)27/h5-6,9,12-15,22H,3-4,7-8,10-11H2,1-2H3,(H,26,27)", "smiles": "CC(C)NCC1CCN(C1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O"}, {"compound_id": 3452560, "pref_name": "1-{2-[2-(2'-ACETYL-BIPHENYL-4-CARBONYL)-BENZOFURAN-5-YL]-PHENYL}ETHANONE", "inchikey": "UZURWYXYRHXNDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H22O4/c1-19(32)25-7-3-5-9-27(25)21-11-13-22(14-12-21)31(34)30-18-24-17-23(15-16-29(24)35-30)28-10-6-4-8-26(28)20(2)33/h3-18H,1-2H3", "smiles": "CC(=O)c1ccccc1c2ccc(cc2)C(=O)c3oc4ccc(cc4c3)c5ccccc5C(=O)C"}, {"compound_id": 3209220, "pref_name": "DICUMYL PEROXIDE", "inchikey": "XMNIXWIUMCBBBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O2/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3", "smiles": "CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1"}, {"compound_id": 2323958, "pref_name": "IDRONOXIL", "inchikey": "ZZUBHVMHNVYXRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2", "smiles": "Oc1ccc(C2=Cc3ccc(O)cc3OC2)cc1"}, {"compound_id": 3200100, "pref_name": "1,3:2,5:4,6-TRI-O-METHYLENE-D-MANNITOL", "inchikey": "QQQVHHWRMWBKNS-BZNPZCIMSA-N", "inchi": "InChI=1/C9H14O6/c1-6-8(14-3-10-1)9-7(13-5-12-6)2-11-4-15-9/h6-9H,1-5H2", "smiles": "O1COC2C(OCOC3COCOC32)C1"}, {"compound_id": 3451076, "pref_name": "N-(2-METHOXYBENZYL)DODECANAMIDE", "inchikey": "UMEMSQITRYEXGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33NO2/c1-3-4-5-6-7-8-9-10-11-16-20(22)21-17-18-14-12-13-15-19(18)23-2/h12-15H,3-11,16-17H2,1-2H3,(H,21,22)", "smiles": "CCCCCCCCCCCC(=O)NCc1ccccc1OC"}, {"compound_id": 3437853, "pref_name": "1-(4-BROMOPHENYL)-4-(PIPERIDIN-1-YL)PHTHALAZINE", "inchikey": "YECRYSXBDLBNPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18BrN3/c20-15-10-8-14(9-11-15)18-16-6-2-3-7-17(16)19(22-21-18)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-13H2", "smiles": "Brc1ccc(cc1)c2nnc(N3CCCCC3)c4ccccc24"}, {"compound_id": 3438142, "pref_name": "5-PHENYL-12-(PYRROLIDIN-1-YL)-3-[2-(PIPERIDIN-1-YL)ETHYL]-1,2,5,6,8,9,10,11,12,12A-DECAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPINE-1,6-DIONE", "inchikey": "OGOYACSIZXJWNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H38N6O2/c35-27-24-25-22(32-17-9-10-18-32)13-5-8-19-33(25)28(36)34(21-11-3-1-4-12-21)26(24)29-23(30-27)14-20-31-15-6-2-7-16-31/h1,3-4,11-12,22,25H,2,5-10,13-20H2,(H,29,30,35)", "smiles": "O=C1NC(=NC2=C1C3C(CCCCN3C(=O)N2c4ccccc4)N5CCCC5)CCN6CCCCC6"}, {"compound_id": 3441643, "pref_name": "(R)-DICHLORPROP", "inchikey": "MZHCENGPTKEIGP-RXMQYKEDSA-N", "inchi": "InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O"}, {"compound_id": 3432827, "pref_name": "SID131066 ", "inchikey": "MXNZCIQNSJMZST-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4O4/c19-7-1-15-9-11(17-3-4-17)14(22)10(16-2-8-20)12(13(9)21)18-5-6-18/h15-16,19-20H,1-8H2", "smiles": "OCCNC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)NCCO"}, {"compound_id": 3435018, "pref_name": "3-((4-CHLOROPHENYLSULFONYL)METHYL)-N4,N5-DIISOPROPYLISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "RRXDJIXMNBRJOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClN3O5S/c1-10(2)20-17(23)15-14(22-27-16(15)18(24)21-11(3)4)9-28(25,26)13-7-5-12(19)6-8-13/h5-8,10-11H,9H2,1-4H3,(H,20,23)(H,21,24)", "smiles": "CC(C)NC(=O)c1onc(CS(=O)(=O)c2ccc(Cl)cc2)c1C(=O)NC(C)C"}, {"compound_id": 3194957, "pref_name": "SODIUM 5-ACETYL-2-(HEXADECYLOXY)BENZENESULPHONATE", "inchikey": "LXLBWODRGWJMLM-UHFFFAOYSA-M", "inchi": "InChI=1/C24H40O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-23-18-17-22(21(2)25)20-24(23)30(26,27)28;/h17-18,20H,3-16,19H2,1-2H3,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=C(C1=CC=C(OCCCCCCCCCCCCCCCC)C(=C1)S(=O)(=O)[O-])C"}, {"compound_id": 3258404, "pref_name": "BIS(2-ETHYLHEXYL) [R(R*,R*)]-TARTRATE", "inchikey": "UQKDJFLNVHKDRR-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38O6/c1-5-9-11-15(7-3)13-25-19(23)17(21)18(22)20(24)26-14-16(8-4)12-10-6-2/h15-18,21-22H,5-14H2,1-4H3", "smiles": "O=C(OCC(CC)CCCC)C(O)C(O)C(=O)OCC(CC)CCCC"}, {"compound_id": 3251106, "pref_name": "RACEMETHORPHAN", "inchikey": "MKXZASYAUGDDCJ-CGTJXYLNSA-N", "inchi": "InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1", "smiles": "COC1=CC=C2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3C)C2=C1"}, {"compound_id": 3205094, "pref_name": "1-[[(1-OXOOCTADECYL)OXY]METHYL]ETHYLENE 2,3-BIS(ACETOXY)SUCCINATE", "inchikey": "MGNDTAFZQITDRD-UHFFFAOYSA-M", "inchi": "InChI=1/C37H58O18/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(42)49-22-28(55-37(48)33(54-27(5)41)31(35(45)46)52-25(3)39)23-50-36(47)32(53-26(4)40)30(34(43)44)51-24(2)38/h28,30-33H,6-23H2,1-5H3,(H,43,44)(H,45,46)/p-1", "smiles": "O=C(OC(C(=O)[O-])C(OC(=O)C)C(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)C(OC(=O)C)C(OC(=O)C)C(=O)O)C"}, {"compound_id": 3224478, "pref_name": "CYCLOHEXYL (4-(2-MORPHOLINOETHOXY)PHENYL)CARBAMATE MONOHYDROCHLORIDE", "inchikey": "JGQKZMFKXLKHAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28N2O4/c22-19(25-18-4-2-1-3-5-18)20-16-6-8-17(9-7-16)24-15-12-21-10-13-23-14-11-21/h6-9,18H,1-5,10-15H2,(H,20,22)", "smiles": "Cl.O=C(Nc1ccc(OCCN2CCOCC2)cc1)OC1CCCCC1"}, {"compound_id": 3453731, "pref_name": "2-[6-CHLORO-5-(4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL)BENZOTHIAZOL-2-YLTHIO]ACETIC ACID", "inchikey": "AOLKKUJQXGWYIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClF2N4O3S2/c1-5-18-20(13(23)19(5)11(15)16)8-3-7-9(2-6(8)14)25-12(17-7)24-4-10(21)22/h2-3,11H,4H2,1H3,(H,21,22)", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc3nc(SCC(=O)O)sc3cc2Cl"}, {"compound_id": 3241553, "pref_name": "ELAIDOYLAMIDE", "inchikey": "FATBGEAMYMYZAF-MDZDMXLPSA-N", "inchi": "InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(N)=O"}, {"compound_id": 3227817, "pref_name": "ALUMINUM SESQUISULFATE", "inchikey": "DIZPMCHEQGEION-UHFFFAOYSA-H", "inchi": "InChI=1/2Al.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6", "smiles": "[Al+3].[Al+3].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]"}, {"compound_id": 3452179, "pref_name": "2-AMINO-4-(2,4-DIHYDROXY-PHENYL)-6-[4-(2-OXO-2HCHROMEN-4-YLAMINO)-PHENYL]-NICOTINONITRILE", "inchikey": "DKHLYTKSRDACOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18N4O4/c28-14-21-20(18-10-9-17(32)11-24(18)33)12-22(31-27(21)29)15-5-7-16(8-6-15)30-23-13-26(34)35-25-4-2-1-3-19(23)25/h1-13,30,32-33H,(H2,29,31)", "smiles": "Nc1nc(cc(c2ccc(O)cc2O)c1C#N)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3456992, "pref_name": "O,O'-DIMETHYL ALPHA-(2-CHLOROPHENOXYACETOXY)-ALPHA-(THIEN-2-YL)-METHYLPHOSPHONATE", "inchikey": "VETRYRYOPBBRNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClO6PS/c1-19-23(18,20-2)15(13-8-5-9-24-13)22-14(17)10-21-12-7-4-3-6-11(12)16/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccccc1Cl)c2cccs2"}, {"compound_id": 3445224, "pref_name": "METHYL 12-PROPYLAMINO-13-NITRO-7-OXO DEHYDRODEISOPROPYLABIETATE", "inchikey": "DDFIORMMTVXHJK-HMXCVIKNSA-N", "inchi": "InChI=1S/C21H28N2O5/c1-5-9-22-15-11-14-13(10-16(15)23(26)27)17(24)12-18-20(14,2)7-6-8-21(18,3)19(25)28-4/h10-11,18,22H,5-9,12H2,1-4H3/t18-,20-,21-/m1/s1", "smiles": "CCCNc1cc2c(cc1[N+](=O)[O-])C(=O)C[C@H]3[C@@](C)(CCC[C@]23C)C(=O)OC"}, {"compound_id": 3255012, "pref_name": "2,6-DI-TERT-BUTYL-1-METHYLPIPERIDINE", "inchikey": "GWIVMGASCWOOFD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H29N/c1-13(2,3)11-9-8-10-12(15(11)7)14(4,5)6/h11-12H,8-10H2,1-7H3", "smiles": "N1(C)C(CCCC1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3444029, "pref_name": "9-(BENZO[D][1,3]DIOXOL-5-YL)-6,7-DIMETHOXY-4-(PENTYLOXY)NAPHTHO[2,3-C]FURAN-1(3H)-ONE", "inchikey": "CBRDZZLPOVERIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26O7/c1-4-5-6-9-30-25-17-12-21(29-3)20(28-2)11-16(17)23(24-18(25)13-31-26(24)27)15-7-8-19-22(10-15)33-14-32-19/h7-8,10-12H,4-6,9,13-14H2,1-3H3", "smiles": "CCCCCOc1c2COC(=O)c2c(c3ccc4OCOc4c3)c5cc(OC)c(OC)cc15"}, {"compound_id": 3232028, "pref_name": "N2-BENZYL PENTACHLOROPHENYL N2-CARBOXY-L-(2-AMINOGLUTARAMATE)", "inchikey": "GUYCMAYBPDXYPY-JTQLQIEISA-N", "inchi": "InChI=1S/C19H15Cl5N2O5/c20-12-13(21)15(23)17(16(24)14(12)22)31-18(28)10(6-7-11(25)27)26-19(29)30-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,25,27)(H,26,29)/t10-/m0/s1", "smiles": "NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3256409, "pref_name": "[GLY1,D-ASP\u00b3,ADMADDA5,DHB7]MC\u2010LR", "inchikey": "KFIUIFFHYOQVQQ-FMOMRVHJSA-N", "inchi": "InChI=1S/C48H70N10O13/c1-8-32-43(64)52-25-41(62)55-36(21-26(2)3)45(66)58-37(47(69)70)24-40(61)54-34(15-12-20-51-48(49)50)44(65)56-33(29(6)42(63)57-35(46(67)68)18-19-39(60)53-32)17-16-27(4)22-28(5)38(71-30(7)59)23-31-13-10-9-11-14-31/h8-11,13-14,16-17,22,26,28-29,33-38H,12,15,18-21,23-25H2,1-7H3,(H,52,64)(H,53,60)(H,54,61)(H,55,62)(H,56,65)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,27-22+,32-8?/t28-,29-,33-,34-,35+,36-,37+,38-/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(=CC)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)CCCNC(=N)N"}, {"compound_id": 3209785, "pref_name": "FURAN, 2,2'-METHYLENEBIS-", "inchikey": "YHGNXEIQSHICNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6H,7H2", "smiles": "C(c1ccco1)c1ccco1"}, {"compound_id": 3196232, "pref_name": "P-(P-NITROPHENOXY)ANISOLE", "inchikey": "NBCQLWNLTLMGCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO4/c1-17-11-6-8-13(9-7-11)18-12-4-2-10(3-5-12)14(15)16/h2-9H,1H3", "smiles": "COc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3252756, "pref_name": "3-CHLORODIHYDRO-5-METHYLFURAN-2(3H)-ONE", "inchikey": "RQQWSVYYNYGIOF-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7ClO2/c1-3-2-4(6)5(7)8-3/h3-4H,2H2,1H3", "smiles": "O=C1OC(C)CC1Cl"}, {"compound_id": 3453964, "pref_name": "N'-TERT-BUTYL-N'-(2-CHLOROBENZOYL)-5-METHYLCHROMAN-6-CARBOHYDRAZIDE", "inchikey": "NHBORXJQYDFLHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClN2O3/c1-14-15-9-7-13-28-19(15)12-11-16(14)20(26)24-25(22(2,3)4)21(27)17-8-5-6-10-18(17)23/h5-6,8,10-12H,7,9,13H2,1-4H3,(H,24,26)", "smiles": "Cc1c2CCCOc2ccc1C(=O)NN(C(=O)c3ccccc3Cl)C(C)(C)C"}, {"compound_id": 3255980, "pref_name": "(8A,9R)-10,11-DIHYDROCINCHONAN-9-OL", "inchikey": "WFJNHVWTKZUUTR-KODHJQJWSA-N", "inchi": "InChI=1/C19H24N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3", "smiles": "CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c3ccnc4ccccc34"}, {"compound_id": 3211301, "pref_name": "NAPHTHALENE, 1,2,3,4-TETRAHYDRO-1,1,4,4-TETRAMETHYL-", "inchikey": "CCQKWSZYTOCEIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20/c1-13(2)9-10-14(3,4)12-8-6-5-7-11(12)13/h5-8H,9-10H2,1-4H3", "smiles": "CC1(C)CCC(C)(C)c2ccccc12"}, {"compound_id": 3223454, "pref_name": "3-ETHYLHEPTYL 2,5-DIMETHYLHEPTYL PHTHALATE", "inchikey": "RPEMFIXNDWKIKW-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-6-9-12-22(8-3)17-18-29-25(27)23-13-10-11-14-24(23)26(28)30-19-21(5)16-15-20(4)7-2/h10-11,13-14,20-22H,6-9,12,15-19H2,1-5H3", "smiles": "O=C(OCCC(CC)CCCC)C=1C=CC=CC1C(=O)OCC(C)CCC(C)CC"}, {"compound_id": 3225198, "pref_name": "C8 SORBITAN DIESTER", "inchikey": "OXQOXWFIRBGQFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40O7/c1-3-5-7-9-11-13-19(25)27-15-17(23)21-22(18(24)16-28-21)29-20(26)14-12-10-8-6-4-2/h17-18,21-24H,3-16H2,1-2H3", "smiles": "OC1C(C(C(COC(CCCCCCC)=O)O)OC1)OC(CCCCCCC)=O"}, {"compound_id": 3224486, "pref_name": "1-(2,6-XYLYL)PIPERAZINE", "inchikey": "JDVUSTNITSGJOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2/c1-10-4-3-5-11(2)12(10)14-8-6-13-7-9-14/h3-5,13H,6-9H2,1-2H3", "smiles": "Cc1cccc(C)c1N1CCNCC1"}, {"compound_id": 3208029, "pref_name": "4-((3-HYDROXY-2-PYRIDYL)CARBONYL)MORPHOLINE", "inchikey": "UJSXQDGMTOJTDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3/c13-8-2-1-3-11-9(8)10(14)12-4-6-15-7-5-12/h1-3,13H,4-7H2", "smiles": "Oc1cccnc1C(=O)N1CCOCC1"}, {"compound_id": 3206302, "pref_name": "POLY(BENZOFURAN-CO-INDENE)", "inchikey": "KPAPHODVWOVUJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8.C8H6O/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8/h1-6H,7H2;1-6H", "smiles": "C1C=CC2=CC=CC=C12.O1C=CC2=CC=CC=C12"}, {"compound_id": 3261207, "pref_name": "MANNURONIC ACID", "inchikey": "IAJILQKETJEXLJ-MBMOQRBOSA-N", "inchi": "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)", "smiles": "O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O"}, {"compound_id": 3454902, "pref_name": "3-ISOBUTYL-4-PROPYL-2,6,7-TRIOXA-1-PHOSPHA-BICYCLO[2.2.2]OCTANE1-SULF IDE", "inchikey": "XXHQTFMOEXINRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21O3PS/c1-4-5-11-7-12-15(16,13-8-11)14-10(11)6-9(2)3/h9-10H,4-8H2,1-3H3", "smiles": "CCCC12COP(=S)(OC1)OC2CC(C)C"}, {"compound_id": 3437582, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(5-NITRO-2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "BLJIHDOJSGZOBR-XTMLTMLVSA-N", "inchi": "InChI=1S/C19H20N6O6/c26-6-13-15(27)16(28)19(31-13)24-8-22-14-17(20-7-21-18(14)24)23-12-4-1-9-5-10(25(29)30)2-3-11(9)12/h2-3,5,7-8,12-13,15-16,19,26-28H,1,4,6H2,(H,20,21,23)/t12?,13-,15-,16-,19-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCc5cc(ccc45)[N+](=O)[O-])ncnc23"}, {"compound_id": 3248094, "pref_name": "METHYL L-ALANINATE", "inchikey": "DWKPPFQULDPWHX-VKHMYHEASA-N", "inchi": "InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1", "smiles": "COC(=O)[C@H](C)N"}, {"compound_id": 3448038, "pref_name": "(13R,13AS)-9,10-DIMETHOXY-13-METHYL-5,8,13,13A-TETRAHYDRO-6H-[1,3]DIOXOLO[4,5-G]ISOQUINO[3,2-A]ISOQUINOLIN-7-IUM CHLORIDE", "inchikey": "VLQOKEUMHGUXQF-QRZZJFFBSA-N", "inchi": "InChI=1S/C21H23NO4.ClH/c1-12-14-4-5-17(23-2)21(24-3)16(14)10-22-7-6-13-8-18-19(26-11-25-18)9-15(13)20(12)22;/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3;1H/t12-,20+;/m1./s1", "smiles": "Cl.COc1ccc2[C@@H](C)[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC"}, {"compound_id": 3211908, "pref_name": "PENT-2-EN-4-YN-1-OL", "inchikey": "TWJDCTNDUKKEMU-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6O/c1-2-3-4-5-6/h1,3-4,6H,5H2", "smiles": "C#CC=CCO"}, {"compound_id": 3452408, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-9A,11A-DIMETHYL-7-OXO-N-TRITYL-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "UKDMDCIRQTXGLS-LEVIVBMPSA-N", "inchi": "InChI=1S/C38H42N2O2/c1-36-23-21-32-30(25-39-34-24-29(41)20-22-37(32,34)2)31(36)18-19-33(36)35(42)40-38(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,24,30-33,39H,18-23,25H2,1-2H3,(H,40,42)/t30-,31-,32-,33+,36-,37+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)NC(c5ccccc5)(c6ccccc6)c7ccccc7"}, {"compound_id": 3223702, "pref_name": "PHOSPHOCYSTEAMINE SODIUM", "inchikey": "VZEGNYNPDZDIRW-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)", "smiles": "[Na+].NCCSP(=O)(O)[O-]"}, {"compound_id": 3194174, "pref_name": "N-(2-METHOXYPHENYL)ACETAMIDE", "inchikey": "FGOFNVXHDGQVBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11)", "smiles": "COc1c(NC(=O)C)cccc1"}, {"compound_id": 3201388, "pref_name": "ETHYL HYDROXY[(2-METHYL-1-OXOALLYL)AMINO]ACETATE", "inchikey": "NOLVPZDOFTZBTP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO4/c1-4-13-8(12)7(11)9-6(10)5(2)3/h7,11H,2,4H2,1,3H3,(H,9,10)", "smiles": "O=C(NC(O)C(=O)OCC)C(=C)C"}, {"compound_id": 3220404, "pref_name": "BENZENE, 1-(CHLOROMETHYL)-2-(1-METHYLETHYL)-", "inchikey": "ABJGYUSFOIMJPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13Cl/c1-8(2)10-6-4-3-5-9(10)7-11/h3-6,8H,7H2,1-2H3", "smiles": "CC(C)c1c(CCl)cccc1"}, {"compound_id": 3442560, "pref_name": "(E)-1-(4-IMIDAZOL-1-YL-PHENYL)-3-(3,4,5,-TRIMETHOXYPHENYL)-PROP-2-EN-1-ONE", "inchikey": "YWNQTDQVRGRTMT-RUDMXATFSA-N", "inchi": "InChI=1S/C21H20N2O4/c1-25-19-12-15(13-20(26-2)21(19)27-3)4-9-18(24)16-5-7-17(8-6-16)23-11-10-22-14-23/h4-14H,1-3H3/b9-4+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc(cc2)n3ccnc3)cc(OC)c1OC"}, {"compound_id": 3207232, "pref_name": "DIPHOSPHORUS PENTAOXIDE", "inchikey": "YWEUIGNSBFLMFL-UHFFFAOYSA-N", "inchi": "InChI=1/O5P2/c1-6(2)5-7(3)4", "smiles": "O=P(=O)OP(=O)=O"}, {"compound_id": 3447198, "pref_name": "METHYL 1-(2-(3,5-DICHLOROPHENYL)PROPAN-2-YL)-4-(METHOXYMETHYL)-2-OXO-3-PHENYL-2,3-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "DVWGAZMRWCJHSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23Cl2NO4/c1-22(2,16-10-18(24)12-19(25)11-16)26-13-17(14-29-3)23(20(26)27,21(28)30-4)15-8-6-5-7-9-15/h5-13H,14H2,1-4H3", "smiles": "COCC1=CN(C(=O)C1(C(=O)OC)c2ccccc2)C(C)(C)c3cc(Cl)cc(Cl)c3"}, {"compound_id": 3450449, "pref_name": "(2E)-1-(4'-FLUOREPHENYL)-3-(P-CHLOROPHENYL)-2-PROPEN-1-ONE", "inchikey": "WXGUVJMPLPVNHX-XCVCLJGOSA-N", "inchi": "InChI=1S/C15H10ClFO/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10H/b10-3+", "smiles": "Fc1ccc(cc1)C(=O)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 2320199, "pref_name": "POTASH, SULFURATED", "inchikey": "SVBPGTPJQNVAMV-UHFFFAOYSA-N", "inchi": "InChI=1S/2K.H2O3S2.S/c;;1-5(2,3)4;/h;;(H2,1,2,3,4);", "smiles": "O=S(O)(O)=S.[K]S[K]"}, {"compound_id": 3454956, "pref_name": "(1S,2S)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)CYCLOPENTANOL", "inchikey": "QEEHVPIONMGPLD-DZGCQCFKSA-N", "inchi": "InChI=1S/C15H18ClN3O/c16-14-5-3-12(4-6-14)8-13-2-1-7-15(13,20)9-19-11-17-10-18-19/h3-6,10-11,13,20H,1-2,7-9H2/t13-,15+/m0/s1", "smiles": "O[C@@]1(Cn2cncn2)CCC[C@H]1Cc3ccc(Cl)cc3"}, {"compound_id": 3260380, "pref_name": "4,4-BIS(4-FLUOROPHENYL)BUTAN-1-OL", "inchikey": "BMPMPXFWCYAFJO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16F2O/c17-14-7-3-12(4-8-14)16(2-1-11-19)13-5-9-15(18)10-6-13/h3-10,16,19H,1-2,11H2", "smiles": "FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)CCCO"}, {"compound_id": 3428790, "pref_name": "3-METHYL-1-PROPYL-5-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "DAQKOSAHXFQTFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N6O2/c1-3-12-28-19(20(22(29)30)14(2)25-28)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-23-26-27-24-21/h4-11H,3,12-13H2,1-2H3,(H,29,30)(H,23,24,26,27)", "smiles": "CCCn1nc(C)c(C(=O)O)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3257384, "pref_name": "1,2,3,6-TETRAHYDRO-4-METHYL-N-(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)PHTHALIMIDE", "inchikey": "XIMXZMJOUJVSOT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28N2O2/c1-11-6-7-13-14(8-11)16(22)20(15(13)21)12-9-17(2,3)19-18(4,5)10-12/h6,12-14,19H,7-10H2,1-5H3", "smiles": "O=C1N(C(=O)C2CC(=CCC12)C)C3CC(NC(C)(C)C3)(C)C"}, {"compound_id": 3260387, "pref_name": "3-CHLORO-4-(N-CYCLOHEXYL-N-METHYLAMINO)ANILINE", "inchikey": "SZFJCDGNNBDKBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClN2/c1-16(11-5-3-2-4-6-11)13-8-7-10(15)9-12(13)14/h7-9,11H,2-6,15H2,1H3", "smiles": "CN(C1CCCCC1)c1ccc(N)cc1Cl"}, {"compound_id": 3442869, "pref_name": "7-(DODECYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "RCZARMLBCKBUTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-10-11-15-24-18-12-13-20-19(17-18)21(23)22-14-16-25-20/h12-13,17H,2-11,14-16H2,1H3,(H,22,23)", "smiles": "CCCCCCCCCCCCOc1ccc2OCCNC(=O)c2c1"}, {"compound_id": 3239910, "pref_name": "7-[[2-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-\u00df-D-GLUCOPYRANOSYL]OXY]-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-4H-BENZOPYRAN-4-ONE", "inchikey": "ZEJXENDZTYVXDP-UHFFFAOYSA-N", "inchi": "InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3", "smiles": "O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5"}, {"compound_id": 3232594, "pref_name": "2,3,4,7,8-PENTACHLORODIBENZOFURAN ( 2,3,4,7,8-  PECDF)", "inchikey": "OGBQILNBLMPPDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H", "smiles": "ClC1=CC2=C(C=C1Cl)C1=C(O2)C(Cl)=C(Cl)C(Cl)=C1"}, {"compound_id": 2125512, "pref_name": "TRETINOIN", "inchikey": "SHGAZHPCJJPHSC-YCNIQYBTSA-N", "inchi": "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1"}, {"compound_id": 3211153, "pref_name": "SULINDAC", "inchikey": "MLKXDPUZXIRXEP-MFOYZWKCSA-N", "inchi": "InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-", "smiles": "CC1=C(CC(O)=O)c2cc(F)ccc2C1=C/c1ccc(cc1)S(C)=O"}, {"compound_id": 2125229, "pref_name": "SERTRALINE HYDROCHLORIDE", "inchikey": "BLFQGGGGFNSJKA-XHXSRVRCSA-N", "inchi": "InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1", "smiles": "CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl"}, {"compound_id": 3434798, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL 4-BROMOBENZOATE", "inchikey": "OSHCINJTRLNRSK-PLMTUMEDSA-N", "inchi": "InChI=1S/C21H19BrO5/c1-12-16(26-19(23)13-3-5-15(22)6-4-13)7-9-21(2)17(12)20(24)27-18(21)14-8-10-25-11-14/h3-6,8,10-11,16,18H,7,9H2,1-2H3/t16-,18+,21-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)c4ccc(Br)cc4"}, {"compound_id": 3219666, "pref_name": "1H-AZEPINE-1-ACETONITRILE, HEXAHYDRO-", "inchikey": "OHKGIEVCPHMZKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N2/c9-5-8-10-6-3-1-2-4-7-10/h1-4,6-8H2", "smiles": "N#CCN1CCCCCC1"}, {"compound_id": 3248456, "pref_name": "OCTAFLUOROADIPIC ACID", "inchikey": "AXRSOGFYDSXLQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2F8O4/c7-3(8,1(15)16)5(11,12)6(13,14)4(9,10)2(17)18/h(H,15,16)(H,17,18)", "smiles": "O=C(C(C(C(C(C(O)=O)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3203374, "pref_name": "N-(O-NITROPHENYLTHIO)-L-ISOLEUCINE", "inchikey": "UFHDHBSNSXORPU-LYNSQETBSA-N", "inchi": "InChI=1/C12H16N2O4S/c1-3-8(2)11(12(15)16)13-19-10-7-5-4-6-9(10)14(17)18/h4-8,11,13H,3H2,1-2H3,(H,15,16)", "smiles": "O=C(O)C(NSC=1C=CC=CC1[N+](=O)[O-])C(C)CC"}, {"compound_id": 3433435, "pref_name": "(5Z)-3-BENZYL-5-(3-NITROBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "VJHSJFXKLRSGMG-BOPFTXTBSA-N", "inchi": "InChI=1S/C18H13NO4/c20-18-15(9-13-5-2-1-3-6-13)12-17(23-18)11-14-7-4-8-16(10-14)19(21)22/h1-8,10-12H,9H2/b17-11-", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)c1"}, {"compound_id": 2321711, "pref_name": "IODOHIPPURATE SODIUM I 123", "inchikey": "XYITYKDGJLHYPW-TWDNZPFZSA-M", "inchi": "InChI=1S/C9H8INO3.Na/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13;/h1-4H,5H2,(H,11,14)(H,12,13);/q;+1/p-1/i10-4;", "smiles": "O=C([O-])CNC(=O)c1ccccc1[123I].[Na+]"}, {"compound_id": 3459846, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-7-(FURAN-2-CARBONYL)-4A,6A-DIMETHYLTETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-2(3H)-ONE", "inchikey": "ROJWSSSDVOLADS-AMLHBDFJSA-N", "inchi": "InChI=1S/C23H31NO3/c1-22-11-9-16-14(5-8-19-23(16,2)12-10-20(25)24-19)15(22)6-7-17(22)21(26)18-4-3-13-27-18/h3-4,13-17,19H,5-12H2,1-2H3,(H,24,25)/t14-,15-,16-,17+,19+,22-,23+/m0/s1", "smiles": "C[C@]12CCC(=O)N[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)c5occc5)[C@@]4(C)CC[C@H]23"}, {"compound_id": 3261535, "pref_name": "5-AMINO-2-PHENYLPYRIDAZIN-3(2H)-ONE", "inchikey": "FSMPZHMHKJEXDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O/c11-8-6-10(14)13(12-7-8)9-4-2-1-3-5-9/h1-7H,11H2", "smiles": "Nc1cc(=O)n(nc1)c1ccccc1"}, {"compound_id": 3193751, "pref_name": "2,2-BIS[[3-(OCTYLTHIO)-1-OXOPROPOXY]METHYL]PROPANE-1,3-DIYL BIS[3-(OCTYLTHIO)PROPIONATE]", "inchikey": "RKRWNUJRTRJCND-UHFFFAOYSA-N", "inchi": "InChI=1/C49H92O8S4/c1-5-9-13-17-21-25-33-58-37-29-45(50)54-41-49(42-55-46(51)30-38-59-34-26-22-18-14-10-6-2,43-56-47(52)31-39-60-35-27-23-19-15-11-7-3)44-57-48(53)32-40-61-36-28-24-20-16-12-8-4/h5-44H2,1-4H3", "smiles": "O=C(OCC(COC(=O)CCSCCCCCCCC)(COC(=O)CCSCCCCCCCC)COC(=O)CCSCCCCCCCC)CCSCCCCCCCC"}, {"compound_id": 3437377, "pref_name": "2-(3-(4-ETHOXYBENZYLIDENE)-6-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "ASHALCMCOWKLTQ-LFIBNONCSA-N", "inchi": "InChI=1S/C21H21NO4/c1-3-26-17-7-5-15(6-8-17)11-16-12-22(13-20(23)24)19-9-4-14(2)10-18(19)21(16)25/h4-11H,3,12-13H2,1-2H3,(H,23,24)/b16-11+", "smiles": "CCOc1ccc(\\C=C\\2/CN(CC(=O)O)c3ccc(C)cc3C2=O)cc1"}, {"compound_id": 3214999, "pref_name": "2-AMINO-3,5-DIBROMOBENZALDEHYDE", "inchikey": "RCPAZWISSAVDEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H,10H2", "smiles": "Nc1c(Br)cc(Br)cc1C=O"}, {"compound_id": 3436297, "pref_name": "2-[3-(4-ETHYL-PIPERZIN-1YL)-PROPYL]-6-PHENYL-4-PYRIDIN-2-YLMETHYL-2H-PYRIDAZIN-3-ONE", "inchikey": "OSYBZSCAQSYPAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N5O/c1-2-28-15-17-29(18-16-28)13-8-14-30-25(31)22(19-23-11-6-7-12-26-23)20-24(27-30)21-9-4-3-5-10-21/h3-7,9-12,20H,2,8,13-19H2,1H3", "smiles": "CCN1CCN(CCCN2N=C(C=C(Cc3ccccn3)C2=O)c4ccccc4)CC1"}, {"compound_id": 3216658, "pref_name": "NIFURTOINOL", "inchikey": "UIDWQGRXEVDFCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2", "smiles": "OCN1C(=O)CN(N=Cc2ccc(o2)[N+]([O-])=O)C1=O"}, {"compound_id": 3447580, "pref_name": "4-FLUORO-2-(7-FLUORO-4-(3-IODOPROP-2-YNYL)-3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "JXFGVDINLGKISK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H9F2IN2O4/c20-11-4-1-3-10-17(11)19(27)24(18(10)26)13-8-14-15(7-12(13)21)28-9-16(25)23(14)6-2-5-22/h1,3-4,7-8H,6,9H2", "smiles": "Fc1cccc2C(=O)N(C(=O)c12)c3cc4N(CC#CI)C(=O)COc4cc3F"}, {"compound_id": 3224689, "pref_name": "AMCINAFAL", "inchikey": "NSZFBGIRFCHKOE-LFZVSNMSSA-N", "inchi": "InChI=1/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC5OC(OC5(C(=O)CO)C4(C)CC(O)C32F)(CC)CC)C"}, {"compound_id": 3197882, "pref_name": "FERTIRELIN", "inchikey": "DGCPIBPDYFLAAX-YTAGXALCSA-N", "inchi": "InChI=1S/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1", "smiles": "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc5[nH]cnc5)NC(=O)[C@@H]6CCC(=O)N6"}, {"compound_id": 3453480, "pref_name": "METHYL 2-(2-((3-(4-BROMOPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "KLCCSPDGLWPZMC-XMHGGMMESA-N", "inchi": "InChI=1S/C22H21BrN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b19-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(Br)cc3"}, {"compound_id": 3240145, "pref_name": "2-CHLORO-1-(3-ACETOXYPHENOXY)-4-(TRIFLUOROMETHYL)BENZENE", "inchikey": "KNFRYRRZMRETJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClF3O3/c1-9(20)21-11-3-2-4-12(8-11)22-14-6-5-10(7-13(14)16)15(17,18)19/h2-8H,1H3", "smiles": "CC(=O)Oc1cccc(Oc2ccc(cc2Cl)C(F)(F)F)c1"}, {"compound_id": 3256280, "pref_name": "BIS(2-{ETHYL[(PERFLUOROHEPTYL)SULFONYL]AMINO}ETHYL) HYDROGEN PHOSPHATE", "inchikey": "YCAARETZDBIMDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19F30N2O8PS2/c1-3-53(64(57,58)21(49,50)17(39,40)13(31,32)9(23,24)11(27,28)15(35,36)19(43,44)45)5-7-61-63(55,56)62-8-6-54(4-2)65(59,60)22(51,52)18(41,42)14(33,34)10(25,26)12(29,30)16(37,38)20(46,47)48/h3-8H2,1-2H3,(H,55,56)", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC)CO[P](OCCN([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC)(O)=O"}, {"compound_id": 3220353, "pref_name": "2-BENZYLISOQUINOLINIUM CHLORIDE", "inchikey": "RFBYOCFNLRHJGJ-UHFFFAOYSA-M", "inchi": "InChI=1/C16H14N.ClH/c1-2-6-14(7-3-1)12-17-11-10-15-8-4-5-9-16(15)13-17;/h1-11,13H,12H2;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+]=2C=CC=3C=CC=CC3C2"}, {"compound_id": 3439142, "pref_name": "4-(4-(4-METHYLPIPERAZIN-1-YL)-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YLOXY)-2H-CHROMEN-2-ONE", "inchikey": "LAPOUAYUXJEMOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N6O3/c1-28-11-13-29(14-12-28)22-25-21(24-16-7-3-2-4-8-16)26-23(27-22)32-19-15-20(30)31-18-10-6-5-9-17(18)19/h2-10,15H,11-14H2,1H3,(H,24,25,26,27)", "smiles": "CN1CCN(CC1)c2nc(Nc3ccccc3)nc(OC4=CC(=O)Oc5ccccc45)n2"}, {"compound_id": 3222638, "pref_name": "LINOGLIRIDE", "inchikey": "OPPLDIXFHYTSSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4O/c1-19-9-5-8-15(19)18-16(20-10-12-21-13-11-20)17-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3", "smiles": "CN1CCCC1=NC(=Nc2ccccc2)N3CCOCC3.OC(=O)C=CC(O)=O"}, {"compound_id": 3215317, "pref_name": "N-PHTHALOYL-L-PHENYLALANINE", "inchikey": "VAYRSTHMTWUHGE-AWEZNQCLSA-N", "inchi": "InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)/t14-/m0/s1", "smiles": "OC(=O)[C@H](Cc1ccccc1)N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3258051, "pref_name": "SALVIANOLIC ACID B", "inchikey": "SNKFFCBZYFGCQN-VWUOOIFGSA-N", "inchi": "InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1", "smiles": "C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O"}, {"compound_id": 3251964, "pref_name": "N,N'-DIPROPYLBUTANE-1,4-DIAMINE", "inchikey": "OHTVZIMDFZDLPB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H24N2/c1-3-7-11-9-5-6-10-12-8-4-2/h11-12H,3-10H2,1-2H3", "smiles": "N(CCC)CCCCNCCC"}, {"compound_id": 3252211, "pref_name": "A-BUTYL-2-HYDROXYCYCLOPENTANEMETHANOL", "inchikey": "JTZFISXWDUSGDL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-2-3-6-9(11)8-5-4-7-10(8)12/h8-12H,2-7H2,1H3", "smiles": "OC(CCCC)C1CCCC1O"}, {"compound_id": 3458114, "pref_name": "4-[3-(3-METHYL-BENZOYL)-2,4-DIOXO-THIAZOLIDIN-5-YLIDENEMETHYL]-N-(4-PHENYL-THIAZOL-2-YL)-BENZENESULFONAMIDE", "inchikey": "OJEIXDDGOSQCMF-HAHDFKILSA-N", "inchi": "InChI=1S/C27H19N3O5S3/c1-17-6-5-9-20(14-17)24(31)30-25(32)23(37-27(30)33)15-18-10-12-21(13-11-18)38(34,35)29-26-28-22(16-36-26)19-7-3-2-4-8-19/h2-16H,1H3,(H,28,29)/b23-15-", "smiles": "Cc1cccc(c1)C(=O)N2C(=O)S\\C(=C/c3ccc(cc3)S(=O)(=O)Nc4nc(cs4)c5ccccc5)\\C2=O"}, {"compound_id": 3235155, "pref_name": "2-FURANMETHANOL, TETRAHYDRO-, 2-ACETATE", "inchikey": "AAQDYYFAFXGBFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-6(8)10-5-7-3-2-4-9-7/h7H,2-5H2,1H3", "smiles": "CC(=O)OCC1CCCO1"}, {"compound_id": 3430051, "pref_name": "LARREIN", "inchikey": "RMVZCGQXCSTLFG-VQHVLOKHSA-N", "inchi": "InChI=1S/C16H14O4/c1-20-16-14(18)10-8-12(15(16)19)13(17)9-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b9-7+", "smiles": "COc1c(O)ccc(C(=O)\\C=C\\c2ccccc2)c1O"}, {"compound_id": 2127176, "pref_name": "LEUCOVORIN", "inchikey": "VVIAGPKUTFNRDU-ABLWVSNPSA-N", "inchi": "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1", "smiles": "Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O"}, {"compound_id": 3202998, "pref_name": "1-NAPHTHALENAMINE, N-METHYL-", "inchikey": "AKEYUWUEAXIBTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3", "smiles": "CNc1cccc2c1cccc2"}, {"compound_id": 3249419, "pref_name": "3-METHYLPENTYL ISOBUTYRATE", "inchikey": "LZNMQJJPLLZBLG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-5-9(4)6-7-12-10(11)8(2)3/h8-9H,5-7H2,1-4H3", "smiles": "O=C(OCCC(C)CC)C(C)C"}, {"compound_id": 2321799, "pref_name": "XIMELAGATRAN", "inchikey": "ZXIBCJHYVWYIKI-PZJWPPBQSA-N", "inchi": "InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1", "smiles": "CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\\O)cc1)C1CCCCC1"}, {"compound_id": 3218602, "pref_name": "N-MONODEMETHYLOLOPATADINE", "inchikey": "VQMJUHOJPCPUAM-IDUWFGFVSA-N", "inchi": "InChI=1S/C20H21NO3/c1-21-10-4-7-17-16-6-3-2-5-15(16)13-24-19-9-8-14(11-18(17)19)12-20(22)23/h2-3,5-9,11,21H,4,10,12-13H2,1H3,(H,22,23)/b17-7-", "smiles": "CNCC/C=C1/c2ccccc2COc2ccc(cc12)CC(=O)O"}, {"compound_id": 3230492, "pref_name": "ALPHA-L-SORBOPYRANOSE, 1,2-O-(1-METHYLETHYLIDENE)-", "inchikey": "NCPKAWHTYZABFG-XQXXSGGOSA-N", "inchi": "InChI=1S/C9H16O6/c1-8(2)14-4-9(15-8)7(12)6(11)5(10)3-13-9/h5-7,10-12H,3-4H2,1-2H3/t5-,6+,7-,9-/m0/s1", "smiles": "CC1(C)OC[C@@]2(O1)OC[C@H](O)[C@@H](O)[C@@H]2O"}, {"compound_id": 3255450, "pref_name": "TAU-FLUVALINATE", "inchikey": "INISTDXBRIBGOC-XMMISQBUSA-N", "inchi": "InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1", "smiles": "CC(C)[C@H](C(=O)OC(C#N)c1cccc(c1)Oc2ccccc2)Nc3ccc(cc3Cl)C(F)(F)F"}, {"compound_id": 3447067, "pref_name": "4-HYDROXY-2-METHOXY-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "YOZATHXJJPZWLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-13-9-8(11)10(12)6-4-2-3-5-7(6)14-9/h2-5,9,12H,1H3", "smiles": "COC1Oc2ccccc2N(O)C1=O"}, {"compound_id": 3205273, "pref_name": "3,5-DIBROMOPYRIDINE", "inchikey": "SOSPMXMEOFGPIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Br2N/c6-4-1-5(7)3-8-2-4/h1-3H", "smiles": "Brc1cc(Br)cnc1"}, {"compound_id": 3202631, "pref_name": "2-METHOXYETHANOL", "inchikey": "XNWFRZJHXBZDAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3", "smiles": "COCCO"}, {"compound_id": 3257692, "pref_name": "2-[(3,5-DIAMINOPHENYL)AZO]-4-[(2,4-DIAMINOPHENYL)AZO]ANISOLE", "inchikey": "NILXYKBVKQHIOD-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20N8O/c1-28-19-5-3-14(24-26-17-4-2-11(20)9-16(17)23)10-18(19)27-25-15-7-12(21)6-13(22)8-15/h2-10H,20-23H2,1H3", "smiles": "N(=NC1=CC=C(N)C=C1N)C2=CC=C(OC)C(N=NC=3C=C(N)C=C(N)C3)=C2"}, {"compound_id": 3207472, "pref_name": "2,2-DIBUTYL-1,3,2-OXATHIASTANNOLAN-5-ONE", "inchikey": "OLOQHZSCBTUIGQ-UHFFFAOYSA-L", "inchi": "InChI=1/2C4H9.C2H4O2S.Sn/c2*1-3-4-2;3-2(4)1-5;/h2*1,3-4H2,2H3;5H,1H2,(H,3,4);/q;;;+2/p-2/rC10H20O2SSn/c1-3-5-7-14(8-6-4-2)12-10(11)9-13-14/h3-9H2,1-2H3", "smiles": "O=C1O[Sn](SC1)(CCCC)CCCC"}, {"compound_id": 3252331, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-(DODECYLOXY)-", "inchikey": "WYSZDBDWXPAHDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33NO/c1-2-3-4-5-6-7-8-9-10-11-20-27-25-18-16-24(17-19-25)23-14-12-22(21-26)13-15-23/h12-19H,2-11,20H2,1H3", "smiles": "CCCCCCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3436784, "pref_name": "4-(7-(4-ACETOXY-3-METHOXYBENZYLIDENE)-2-ACETYL-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOL-3-YL)-2-METHOXYPHENYL ACETATE", "inchikey": "QJQRVOITZZPHFB-DEDYPNTBSA-N", "inchi": "InChI=1S/C28H30N2O7/c1-16(31)30-28(21-10-12-24(37-18(3)33)26(15-21)35-5)22-8-6-7-20(27(22)29-30)13-19-9-11-23(36-17(2)32)25(14-19)34-4/h9-15,22,28H,6-8H2,1-5H3/b20-13+", "smiles": "COc1cc(\\C=C\\2/CCCC3C(N(N=C23)C(=O)C)c4ccc(OC(=O)C)c(OC)c4)ccc1OC(=O)C"}, {"compound_id": 3224866, "pref_name": "ACETYLPYRAZINE", "inchikey": "DBZAKQWXICEWNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3", "smiles": "CC(=O)c1cnccn1"}, {"compound_id": 3225443, "pref_name": "GLYCERIN DIMETHYL ETHER", "inchikey": "ZESKRVSPQJVIMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O3/c1-7-3-5(6)4-8-2/h5-6H,3-4H2,1-2H3", "smiles": "COCC(O)COC"}, {"compound_id": 3240731, "pref_name": "CIS-2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YLMETHYL BENZOATE", "inchikey": "FIAXLIKXDPKHMU-OXQOHEQNSA-N", "inchi": "InChI=1S/C20H17Cl2N3O4/c21-15-6-7-17(18(22)8-15)20(11-25-13-23-12-24-25)28-10-16(29-20)9-27-19(26)14-4-2-1-3-5-14/h1-8,12-13,16H,9-11H2/t16-,20-/m1/s1", "smiles": "Clc1ccc(c(Cl)c1)[C@]1(Cn2cncn2)OC[C@@H](COC(=O)c2ccccc2)O1"}, {"compound_id": 2320176, "pref_name": "PHYTIC ACID", "inchikey": "IMQLKJBTEOYOSI-GPIVLXJGSA-N", "inchi": "InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-", "smiles": "O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O"}, {"compound_id": 3194526, "pref_name": 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{"compound_id": 3247498, "pref_name": "1-BUTYL-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "UGNXZCBVIDOPCO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14N2O2/c1-3-4-5-13-10(14)6-8(2)9(7-12)11(13)15/h6,14H,3-5H2,1-2H3", "smiles": "N#CC=1C(=O)N(C(O)=CC1C)CCCC"}, {"compound_id": 3458913, "pref_name": "2-AMINO-4-(6'-METHYL-2'-(P-TOLYLTHIO)QUINOLIN-3'-YL)-6-(P-TOLYLTHIO)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "LBQOCCUYNZTBPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H23N5S2/c1-18-4-9-22(10-5-18)37-30-24(15-21-14-20(3)8-13-27(21)35-30)28-25(16-32)29(34)36-31(26(28)17-33)38-23-11-6-19(2)7-12-23/h4-15H,1-3H3,(H2,34,36)", "smiles": "Cc1ccc(Sc2nc3ccc(C)cc3cc2c4c(C#N)c(N)nc(Sc5ccc(C)cc5)c4C#N)cc1"}, {"compound_id": 3235140, "pref_name": "C14 ALCOHOL, 6 EO, 3 PO", "inchikey": "OWXHFRCTJWPZKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-42-30-33(2)44-32-35(4)45-31-34(3)43-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-17-36/h33-36H,5-32H2,1-4H3", "smiles": "CCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3459513, "pref_name": "6,6'-(6-AMINO-1,3,5-TRIAZINE-2,4-DIYL)BIS(AZANEDIYL)BIS(4-AMINO-1,2-DIMETHYLQUINOLINIUM)", "inchikey": "FYKAZMKTRQUZNR-UHFFFAOYSA-P", "inchi": "InChI=1S/C25H26N10/c1-13-9-19(26)17-11-15(5-7-21(17)34(13)3)29-24-31-23(28)32-25(33-24)30-16-6-8-22-18(12-16)20(27)10-14(2)35(22)4/h5-12,26-27H,1-4H3,(H4,28,29,30,31,32,33)/p+2", "smiles": "Cc1cc(N)c2cc(Nc3nc(N)nc(Nc4ccc5c(c4)c(N)cc(C)[n+]5C)n3)ccc2[n+]1C"}, {"compound_id": 3231590, "pref_name": "2-(2,4-DICHLOROPHENYL)-2-METHYL-1,3-DIOXOLANE", "inchikey": "HAXWHYNRHOLHCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Cl2O2/c1-10(13-4-5-14-10)8-3-2-7(11)6-9(8)12/h2-3,6H,4-5H2,1H3", "smiles": "CC1(OCCO1)c1c(Cl)cc(Cl)cc1"}, {"compound_id": 3218781, "pref_name": "3-METHYLCOUMARIN", "inchikey": "VIIIJFZJKFXOGG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8O2/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h2-6H,1H3", "smiles": "O=C1OC=2C=CC=CC2C=C1C"}, {"compound_id": 3239947, "pref_name": "BROMOMALEIC ANHYDRIDE", "inchikey": "YPRMWCKXOZFJGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HBrO3/c5-2-1-3(6)8-4(2)7/h1H", "smiles": "BrC1=CC(=O)OC1=O"}, {"compound_id": 3446868, "pref_name": "4-(3-CHLOROPHENYL)-3-PROPARGYLTHIO-4H-1,2,4-TRIAZOLE", "inchikey": "WZAOKHIUXKYZTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClN3S/c1-2-6-16-11-14-13-8-15(11)10-5-3-4-9(12)7-10/h1,3-5,7-8H,6H2", "smiles": "Clc1cccc(c1)n2cnnc2SCC#C"}, {"compound_id": 3231128, "pref_name": "4-PHTHALIMIDOBUTYRIC ACID", "inchikey": "HMKSXJBFBVGLJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h1-2,4-5H,3,6-7H2,(H,14,15)", "smiles": "OC(=O)CCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 2126295, "pref_name": "COBIPROSTONE", "inchikey": "SDDSJMXGJNWMJY-BRHAQHMBSA-N", "inchi": "InChI=1S/C21H34F2O5/c1-3-14(2)13-20(22,23)21(27)11-10-16-15(17(24)12-18(16)28-21)8-6-4-5-7-9-19(25)26/h14-16,18,27H,3-13H2,1-2H3,(H,25,26)/t14-,15+,16+,18+,21+/m0/s1", "smiles": "CC[C@H](C)CC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1"}, {"compound_id": 3427004, "pref_name": "QUIZALOFOP ETHYL ESTER", "inchikey": "OSUHJPCHFDQAIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1"}, {"compound_id": 3228872, "pref_name": "2-[(2,3-EPOXYPROPOXY)METHYL]FURAN", "inchikey": "RUGWIVARLJMKDM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O3/c1-2-7(10-3-1)4-9-5-8-6-11-8/h1-3,8H,4-6H2", "smiles": "O1C=CC=C1COCC2OC2"}, {"compound_id": 3204263, "pref_name": "4,5-DIHYDRO-2-(2-METHOXYPHENYL)-1H-IMIDAZOLE", "inchikey": "TXONMTHZPYUUSK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12N2O/c1-13-9-5-3-2-4-8(9)10-11-6-7-12-10/h2-5H,6-7H2,1H3,(H,11,12)", "smiles": "N1=C(NCC1)C=2C=CC=CC2OC"}, {"compound_id": 3213474, "pref_name": "2,3-DIHYDRO-2-PHENYL-4-BENZOPYRONE HYDRAZONE", "inchikey": "LTYOJFOTFBGRPP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N2O/c16-17-13-10-15(11-6-2-1-3-7-11)18-14-9-5-4-8-12(13)14/h1-9,15H,10,16H2", "smiles": "N(N)=C1C=2C=CC=CC2OC(C=3C=CC=CC3)C1"}, {"compound_id": 3453344, "pref_name": "3,4-DICHLORO-N-(2-METHYL-4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "RPTIJBOQUYLVBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2N2O4S/c1-8-6-9(17(18)19)2-5-13(8)16-22(20,21)10-3-4-11(14)12(15)7-10/h2-7,16H,1H3", "smiles": "Cc1cc(ccc1NS(=O)(=O)c2ccc(Cl)c(Cl)c2)[N+](=O)[O-]"}, {"compound_id": 3450904, "pref_name": "4-(4'-FLUOROPHENYL)-6-(4''-METHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "PMRVXTODMPBNEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15FN2OS/c1-21-14-8-4-12(5-9-14)16-10-15(19-17(22)20-16)11-2-6-13(18)7-3-11/h2-10,15H,1H3,(H2,19,20,22)", "smiles": "COc1ccc(cc1)C2=CC(NC(=S)N2)c3ccc(F)cc3"}, {"compound_id": 3458571, "pref_name": "6-(3-FLUOROPHENYLTHIO)-1-(2-HYDROXYETHOXY)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "SKBHFZFFQSGMON-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13FN2O4S/c1-8-11(18)15-13(19)16(20-6-5-17)12(8)21-10-4-2-3-9(14)7-10/h2-4,7,17H,5-6H2,1H3,(H,15,18,19)", "smiles": "CC1=C(Sc2cccc(F)c2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3445250, "pref_name": "4-BROMOBENZOIC ACID 3,3-DIETHVL-4,5-DIHYDRO-2-OXOFURAN-5-YLMETHYL ESTER", "inchikey": "JWIJVPVUBRZEGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19BrO4/c1-3-16(4-2)9-13(21-15(16)19)10-20-14(18)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3", "smiles": "CCC1(CC)CC(COC(=O)c2ccc(Br)cc2)OC1=O"}, {"compound_id": 3241866, "pref_name": "CAMIVERINE", "inchikey": "HKVGEMSALZULPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30N2O2/c1-16(2)10-15-23-19(22)18(17-8-4-3-5-9-17)20-11-14-21-12-6-7-13-21/h3-5,8-9,16,18,20H,6-7,10-15H2,1-2H3", "smiles": "CC(C)CCOC(=O)C(NCCN1CCCC1)c2ccccc2"}, {"compound_id": 3243571, "pref_name": "PROTOPAPAVERINE", "inchikey": "WBMGWJGLUWZFEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO4/c1-20-7-6-13-10-16(21)17(22)11-14(13)15(20)8-12-4-5-18(23-2)19(9-12)24-3/h4-7,9-11,22H,8H2,1-3H3", "smiles": "COc1c(OC)cc(Cc2c3cc(O)c(=O)cc3ccn2C)cc1"}, {"compound_id": 3257184, "pref_name": "(8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL) 5-HYDROXY-1H-INDOLE-3-CARBOXYLATE", "inchikey": "DKXQNOVTLKKEJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O3/c1-19-10-2-3-11(19)7-13(6-10)22-17(21)15-9-18-16-5-4-12(20)8-14(15)16/h4-5,8-11,13,18,20H,2-3,6-7H2,1H3", "smiles": "CN1C2CCC1CC(C2)OC(=O)c1c[nH]c2ccc(cc12)O"}, {"compound_id": 3259501, "pref_name": "1-BENZYL-4-(METHYLAMINO)PIPERIDINE-4-CARBONITRILE", "inchikey": "NVTHHBZDNKNEDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3/c1-16-14(12-15)7-9-17(10-8-14)11-13-5-3-2-4-6-13/h2-6,16H,7-11H2,1H3", "smiles": "CNC1(CCN(Cc2ccccc2)CC1)C#N"}, {"compound_id": 3214740, "pref_name": "4-[[4-(TERT-BUTYL)PHENOXY]METHYL]-5-NITROVERATROLE", "inchikey": "MJXVEVVESMBQBK-UHFFFAOYSA-N", "inchi": "InChI=1/C19H23NO5/c1-19(2,3)14-6-8-15(9-7-14)25-12-13-10-17(23-4)18(24-5)11-16(13)20(21)22/h6-11H,12H2,1-5H3", "smiles": "O=[N+]([O-])C1=CC(OC)=C(OC)C=C1COC2=CC=C(C=C2)C(C)(C)C"}, {"compound_id": 3446009, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-15-{[(2R,3S)-3-(2,2-DIMETHYLPROPANAMIDO)-2-HYDROXY-4,4-DIMETHYLPENTANOYL]OXY}-1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "UBQLNHSXBRDUSP-VQQGRJEZSA-N", "inchi": "InChI=1S/C43H59NO14/c1-21-25(56-36(51)29(48)32(38(4,5)6)44-37(52)39(7,8)9)19-43(53)34(57-35(50)24-16-14-13-15-17-24)31-41(12,26(47)18-27-42(31,20-54-27)58-23(3)46)33(49)30(55-22(2)45)28(21)40(43,10)11/h13-17,25-27,29-32,34,47-48,53H,18-20H2,1-12H3,(H,44,52)/t25-,26-,27+,29+,30+,31-,32+,34-,41+,42-,43+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C(C)(C)C)C(C)(C)C)C(=C1C5(C)C)C"}, {"compound_id": 3207634, "pref_name": "1,1'-[ISOBUTYLIDENEBIS(OXY)]BIS[2-ETHYLHEXANE]", "inchikey": "BCZAQIZGCCZLOA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H42O2/c1-7-11-13-18(9-3)15-21-20(17(5)6)22-16-19(10-4)14-12-8-2/h17-20H,7-16H2,1-6H3", "smiles": "O(CC(CC)CCCC)C(OCC(CC)CCCC)C(C)C"}, {"compound_id": 3227531, "pref_name": "SODIUM 2-HEPTADECYL-1-METHYL-1H-BENZIMIDAZOLE-7-SULPHONATE", "inchikey": "QLIHKCFMDGTQNZ-UHFFFAOYSA-M", "inchi": "InChI=1/C25H42N2O3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26-22-19-18-20-23(31(28,29)30)25(22)27(24)2;/h18-20H,3-17,21H2,1-2H3,(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=CC=2N=C(N(C21)C)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3242066, "pref_name": "(BUTYLAMINE)[[2,2-THIOBIS[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOLATO]](2-)-O,O,S]NICKEL", "inchikey": "DPLLDVMBMPQDCO-UHFFFAOYSA-L", "inchi": "InChI=1S/C28H42O2S.C4H11N.Ni/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6;1-2-3-4-5;/h11-16,29-30H,17-18H2,1-10H3;2-5H2,1H3;/q;;+2/p-2", "smiles": "[Ni++].CCCCN.CC(C)(C)CC(C)(C)C1=CC=C([O-])C(SC2=CC(=CC=C2[O-])C(C)(C)CC(C)(C)C)=C1"}, {"compound_id": 3217300, "pref_name": "N,N'-[(3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS[(6-HYDROXY-3,1-PHENYLENE)METHYLENE]]BIS[N-(CARBOXYMETHYL)GLYCINE", "inchikey": "QHKMTHBQSIKVAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H28N2O12/c33-23-7-5-19(9-17(23)11-31(13-25(35)36)14-26(37)38)30(22-4-2-1-3-21(22)29(43)44-30)20-6-8-24(34)18(10-20)12-32(15-27(39)40)16-28(41)42/h1-10,33-34H,11-16H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)", "smiles": "c1ccc2c(c1)C(=O)OC2(c3ccc(c(c3)CN(CC(=O)O)CC(=O)O)O)c4ccc(c(c4)CN(CC(=O)O)CC(=O)O)O"}, {"compound_id": 3200893, "pref_name": "TIAPIRINOL", "inchikey": "ZLIAWSCQKUNLSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O4S/c1-6-10(16)9(7(5-15)4-13-6)11-14-8(12(17)18)2-3-19-11/h4,8,11,14-16H,2-3,5H2,1H3,(H,17,18)", "smiles": "Cc1ncc(CO)c(C2NC(CCS2)C(O)=O)c1O"}, {"compound_id": 2126791, "pref_name": "FRUQUINTINIB", "inchikey": "BALLNEJQLSTPIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25)", "smiles": "CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12"}, {"compound_id": 3451545, "pref_name": "SODIUM 3-HYDROXY-6-HYDROXIMINOCHOLESTANE 3-SULFATE", "inchikey": "XONYLNMKBMQLEH-OKIQHKNLSA-M", "inchi": "InChI=1S/C27H47NO5S.Na/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(28-29)24-15-19(33-34(30,31)32)11-13-27(24,5)23(20)12-14-26(21,22)4;/h17-24,29H,6-16H2,1-5H3,(H,30,31,32);/q;+1/p-1/b28-25-;/t18-,19+,20+,21-,22+,23+,24?,26-,27-;/m1./s1", "smiles": "[Na+].CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C\\C(=N\\O)\\C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-]"}, {"compound_id": 3447742, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-CYCLOPROPYL-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "ZEMFQECUJDNZKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14F3N3O2/c1-21-8-12(13(22)19-10-5-6-10)14(20-21)23-11-4-2-3-9(7-11)15(16,17)18/h2-4,7-8,10H,5-6H2,1H3,(H,19,22)", "smiles": "Cn1cc(C(=O)NC2CC2)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3245816, "pref_name": "PONASTERONE A", "inchikey": "PJYYBCXMCWDUAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3", "smiles": "CC(C)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C"}, {"compound_id": 3229356, "pref_name": "DIMETHYL ETHER", "inchikey": "LCGLNKUTAGEVQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3", "smiles": "COC"}, {"compound_id": 3442592, "pref_name": "(Z)-4-((2-BUTYL-5-((3-BUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)-N-(TRIFLUOROMETHYL)BENZENESULFONAMIDE", "inchikey": "ZJFUGXXNBVDURE-UYRXBGFRSA-N", "inchi": "InChI=1S/C23H28F3N5O4S/c1-3-5-7-20-27-14-17(13-19-21(32)28-22(33)30(19)12-6-4-2)31(20)15-16-8-10-18(11-9-16)36(34,35)29-23(24,25)26/h8-11,13-14,29H,3-7,12,15H2,1-2H3,(H,28,32,33)/b19-13-", "smiles": "CCCCN1C(=O)NC(=O)/C/1=C/c2cnc(CCCC)n2Cc3ccc(cc3)S(=O)(=O)NC(F)(F)F"}, {"compound_id": 3240101, "pref_name": "BENZENESULFONIC ACID, 4-(DIMETHYLAMINO)-", "inchikey": "KZVBBVPCVQEVQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3S/c1-9(2)7-3-5-8(6-4-7)13(10,11)12/h3-6H,1-2H3,(H,10,11,12)", "smiles": "CN(C)c1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3251508, "pref_name": "ACETYL SULFAMETHOXYPYRAZINE", "inchikey": "GWVCIJWBGGVDJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O4S/c1-9(18)17(12-13(21-2)16-8-7-15-12)22(19,20)11-5-3-10(14)4-6-11/h3-8H,14H2,1-2H3", "smiles": "CC(=O)N(c1c(nccn1)OC)S(=O)(=O)c2ccc(cc2)N"}, {"compound_id": 3229562, "pref_name": "ETHYL 3-FUROATE", "inchikey": "LOFDXZJSDVCYAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1cocc1"}, {"compound_id": 3442992, "pref_name": "1-ISOPROPYL-7-(3-((METHYLAMINO)METHYL)PYRROLIDIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "MQMDWUOXOHTLLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O3/c1-12(2)22-11-16(19(24)25)18(23)15-5-4-14(8-17(15)22)21-7-6-13(10-21)9-20-3/h4-5,8,11-13,20H,6-7,9-10H2,1-3H3,(H,24,25)", "smiles": "CNCC1CCN(C1)c2ccc3C(=O)C(=CN(C(C)C)c3c2)C(=O)O"}, {"compound_id": 3255050, "pref_name": "N-(2-METHOXYPHENYL)-3-OXOBUTANAMIDE", "inchikey": "KYYRTDXOHQYZPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2/h3-6H,7H2,1-2H3,(H,12,14)", "smiles": "COc1ccccc1NC(=O)CC(C)=O"}, {"compound_id": 3428254, "pref_name": "2,3,5,6-TETRA(AZIRIDIN-1-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "GNSPPAGSLFPHSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O2/c19-13-9(15-1-2-15)10(16-3-4-16)14(20)12(18-7-8-18)11(13)17-5-6-17/h1-8H2", "smiles": "O=C1C(=C(N2CC2)C(=O)C(=C1N3CC3)N4CC4)N5CC5"}, {"compound_id": 3252222, "pref_name": "TRIETHYLLEAD", "inchikey": "CBTNQWNORLDNTB-UHFFFAOYSA-N", "inchi": "InChI=1S/3C2H5.Pb/c3*1-2;/h3*1H2,2H3;", "smiles": "CC[Pb](CC)CC |^1:2|"}, {"compound_id": 3456358, "pref_name": "4-METHYL-1-(2-(5-METHYLBENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "JYMCIOLUPLMXGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2OS/c1-14-10-11-18-17(12-14)23-21(26-18)22(3,4)24-13-15(2)19(20(24)25)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3cc(C)ccc3s2)c4ccccc4"}, {"compound_id": 2323745, "pref_name": "POLAPREZINC", "inchikey": "CQOVPNPJLQNMDC-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1", "smiles": "NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O"}, {"compound_id": 3445152, "pref_name": "(2S)-2-(2,3,4,5-TETRAACETOXY-6-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYLOXY)HEXYLIDENEAMINO)PROPANOIC ACID", "inchikey": "QRVGTQJHLZWYBU-ZDRMVXGISA-N", "inchi": "InChI=1S/C31H37NO13/c1-16(22-8-9-24-13-25(40-7)11-10-23(24)12-22)31(39)41-15-27(43-19(4)34)29(45-21(6)36)28(44-20(5)35)26(42-18(3)33)14-32-17(2)30(37)38/h8-14,16-17,26-29H,15H2,1-7H3,(H,37,38)/b32-14+/t16?,17-,26?,27?,28?,29?/m0/s1", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)\\C=N\\[C@@H](C)C(=O)O"}, {"compound_id": 2321212, "pref_name": "OZ277", "inchikey": "VXYZBLXGCYNIHP-CAGINOIPSA-N", "inchi": "InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25)/t14-,15?,16?,17?,18?,21+,22-", "smiles": "CC(C)(N)CNC(=O)C[C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3"}, {"compound_id": 3254645, "pref_name": "DIACETYLCURCUMIN", "inchikey": "GQRYDKSIXWXTSH-NXZHAISVSA-N", "inchi": "InChI=1S/C25H24O8/c1-16(26)32-22-11-7-18(13-24(22)30-3)5-9-20(28)15-21(29)10-6-19-8-12-23(33-17(2)27)25(14-19)31-4/h5-14H,15H2,1-4H3/b9-5+,10-6+", "smiles": "COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O"}, {"compound_id": 3241591, "pref_name": "2,5-DIMETHOXY(1,1'-BIPHENYL)-4-AMINE", "inchikey": "ZCUNPZLHSGUNOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO2/c1-16-13-9-12(15)14(17-2)8-11(13)10-6-4-3-5-7-10/h3-9H,15H2,1-2H3", "smiles": "COc1cc(c(OC)cc1N)c1ccccc1"}, {"compound_id": 3230533, "pref_name": "(3'-CARBOXYMETHYL-5-(2-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)-1-METHYL-ETHYLIDENE)-4,4'-DIOXO-2'-THIOXO-(2,5')BITHIAZOLIDINYLIDEN-3-YL)-ACETIC ACID", "inchikey": "NLBVDNLIVPMPQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O6S4/c1-3-23-12-6-4-5-7-13(12)33-14(23)8-11(2)17-19(30)24(9-15(26)27)21(34-17)18-20(31)25(10-16(28)29)22(32)35-18/h4-8H,3,9-10H2,1-2H3,(H,26,27)(H,28,29)", "smiles": "CCN1C(Sc2ccccc12)=CC(C)=c1sc(=C2SC(=S)N(CC(O)=O)C2=O)n(CC(O)=O)c1=O"}, {"compound_id": 3448797, "pref_name": "1-BENZYL-3-(HYDROXY(QUINOLIN-3-YL)METHYL)PIPERIDIN-2-ONE", "inchikey": "YKUXXJIJRLTFPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O2/c25-21(18-13-17-9-4-5-11-20(17)23-14-18)19-10-6-12-24(22(19)26)15-16-7-2-1-3-8-16/h1-5,7-9,11,13-14,19,21,25H,6,10,12,15H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3cnc4ccccc4c3"}, {"compound_id": 3249485, "pref_name": "9-OCTADECENOIC ACID (9Z)-, PROPYL ESTER", "inchikey": "BVWMJLIIGRDFEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h11-12H,3-10,13-20H2,1-2H3/b12-11-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OCCC"}, {"compound_id": 3433533, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(E)-KETOXIME N-O-(1\\\"-METHYL)ETHYL ETHER", "inchikey": "NKDAVNQJSALWSM-XYJQQDCNSA-N", "inchi": "InChI=1S/C16H27NO/c1-12(2)18-17-14(4)9-10-15-13(3)8-7-11-16(15,5)6/h8-10,12,15H,7,11H2,1-6H3/b10-9+,17-14+", "smiles": "CC(C)O\\N=C(/C)\\C=C\\C1C(=CCCC1(C)C)C"}, {"compound_id": 3204162, "pref_name": "1-ISOBUTYL-3,4-DIPHENYLPYRAZOLE-5-ACETIC ACID", "inchikey": "JBJASTVVFKIZBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O2/c1-15(2)14-23-18(13-19(24)25)20(16-9-5-3-6-10-16)21(22-23)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,24,25)", "smiles": "CC(C)Cn1nc(c2ccccc2)c(c3ccccc3)c1CC(O)=O"}, {"compound_id": 3244168, "pref_name": "PHOSPHONITRILE CHLORIDE", "inchikey": "UXJHQBVRZUANLK-UHFFFAOYSA-N", "inchi": "InChI=1S/Cl2NP/c1-4(2)3", "smiles": "ClP(Cl)#N"}, {"compound_id": 3452967, "pref_name": "1-BENZOYL-N-4-METHYLBENZENESULFONYL-1,2,3,4-TETRAHYDROISOQUINOLINETHIOSEMICARBAZONE", "inchikey": "OQJVHKIWMLCACH-XTCLZLMSSA-N", "inchi": "InChI=1S/C24H24N4O2S2/c1-17-11-13-20(14-12-17)32(29,30)28-16-15-18-7-5-6-10-21(18)23(28)22(26-27-24(25)31)19-8-3-2-4-9-19/h2-14,23H,15-16H2,1H3,(H3,25,27,31)/b26-22+", "smiles": "Cc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2\\C(=N\\NC(=S)N)\\c4ccccc4"}, {"compound_id": 3439854, "pref_name": "4-(1-NAPHTHYL)-5-PHENYL-2-[4-(2,6-DIMETHYLPIPERIDINO)-2-BUTYNYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "FMUGXQQOARNTER-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N4O/c1-22-12-10-13-23(2)31(22)20-8-9-21-32-29(34)33(28(30-32)25-15-4-3-5-16-25)27-19-11-17-24-14-6-7-18-26(24)27/h3-7,11,14-19,22-23H,10,12-13,20-21H2,1-2H3", "smiles": "CC1CCCC(C)N1CC#CCN2N=C(N(C2=O)c3cccc4ccccc34)c5ccccc5"}, {"compound_id": 3432602, "pref_name": "QUINALPHOS", "inchikey": "JYQUHIFYBATCCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3", "smiles": "CCOP(=S)(OCC)Oc1cnc2ccccc2n1"}, {"compound_id": 3454032, "pref_name": "TENUAZONIC ACID", "inchikey": "CGMTUJFWROPELF-SREVYHEPSA-N", "inchi": "InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,12H,4H2,1-3H3,(H,11,14)/b7-6-", "smiles": "CCC(C)C1NC(=O)\\C(=C(\\C)/O)\\C1=O"}, {"compound_id": 2123756, "pref_name": "DOXORUBICIN HYDROCHLORIDE", "inchikey": "MWWSFMDVAYGXBV-RUELKSSGSA-N", "inchi": "InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22+,27-;/m0./s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl"}, {"compound_id": 3256565, "pref_name": "BENZOIC ACID, 2-AMINO-3,5-DIIODO-", "inchikey": "RFIBDMCPIREZKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5I2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)", "smiles": "Nc1c(I)cc(I)cc1C(=O)O"}, {"compound_id": 2324411, "pref_name": "FENOLDOPAM MESYLATE", "inchikey": "CVKUMNRCIJMVAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClNO3.CH4O3S/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;1-5(2,3)4/h1-4,7,13,18-21H,5-6,8H2;1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1"}, {"compound_id": 3251418, "pref_name": "3,5-DICHLOROPYRIDIN-4-OL", "inchikey": "PBMSPXWTKREEHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Cl2NO/c6-3-1-8-2-4(7)5(3)9/h1-3H", "smiles": "ClC1=CNC=C(Cl)C1=O"}, {"compound_id": 3246724, "pref_name": "1,2-OCTANEDIOL", "inchikey": "AEIJTFQOBWATKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3", "smiles": "CCCCCCC(O)CO"}, {"compound_id": 3450060, "pref_name": "8,14-SECOGAMMACERA-7,14-DIENE-3,2-DIONE", "inchikey": "XTJWBCKPPUGGCV-VJIFFPPFSA-N", "inchi": "InChI=1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h9-10,21-24H,11-18H2,1-8H3/t21-,22-,23-,24-,29+,30+/m0/s1", "smiles": "CC1=CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC[C@H]3C(=CC[C@H]4C(C)(C)C(=O)CC[C@]34C)C"}, {"compound_id": 3226932, "pref_name": "1,4:3,6-DIANHYDRO-D-GLUCITOL DIOLEATE", "inchikey": "NSDNRRCEYUFXNV-PAZPDNHQSA-N", "inchi": "InChI=1/C42H74O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)47-37-35-45-42-38(36-46-41(37)42)48-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-42H,3-16,21-36H2,1-2H3", "smiles": "O=C(OC1COC2C(OC(=O)CCCCCCCC=CCCCCCCCC)COC12)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3221707, "pref_name": "KK-42", "inchikey": "JLGZMQRNESBDEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2/c1-16(2)8-7-9-17(3)12-19-13-20-15-21(19)14-18-10-5-4-6-11-18/h4-6,8,10-13,15H,7,9,14H2,1-3H3", "smiles": "CC(C)=CCCC(C)=Cc1cncn1Cc1ccccc1"}, {"compound_id": 3206724, "pref_name": "1-(2-CHLOROETHOXY)-4-DODECYLBENZENE", "inchikey": "KFPRSDHSMFRDKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)22-18-17-21/h13-16H,2-12,17-18H2,1H3", "smiles": "CCCCCCCCCCCCc1ccc(OCCCl)cc1"}, {"compound_id": 3433832, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-AMINOBENZOATE", "inchikey": "OBAXYWMZOMXMNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12BrClF3N3O2/c21-16-14(9-26)17(11-5-7-12(22)8-6-11)28(18(16)20(23,24)25)10-30-19(29)13-3-1-2-4-15(13)27/h1-8H,10,27H2", "smiles": "Nc1ccccc1C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F"}, {"compound_id": 3458854, "pref_name": "6-ACETOXY-4'-ACETYL-2'-ACETYLAMIDO-2,2-PENTAMETHYLENESPIROCHROMAN-4,5'-D2-1,3,4-THIADIAZOLINE", "inchikey": "XCDHFOJUCIHTIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O5S/c1-13(25)22-19-23-24(14(2)26)21(30-19)12-20(9-5-4-6-10-20)29-18-8-7-16(11-17(18)21)28-15(3)27/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,22,23,25)", "smiles": "CC(=O)NC1=NN(C(=O)C)C2(CC3(CCCCC3)Oc4ccc(OC(=O)C)cc24)S1"}, {"compound_id": 3456152, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(4-ETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOLE", "inchikey": "PJJRUEGKEAXZKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26Cl4N2O3/c1-4-17-6-8-18(9-7-17)23-16(2)25(30-31(23)3)34-12-5-11-33-24-20(26)14-19(15-21(24)27)32-13-10-22(28)29/h6-10,14-15H,4-5,11-13H2,1-3H3", "smiles": "CCc1ccc(cc1)c2c(C)c(OCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nn2C"}, {"compound_id": 3447016, "pref_name": "N,N-DIALLYL-2,2,2-TRICHLOROACETAMIDE", "inchikey": "FCLMEOAIBNBGBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10Cl3NO/c1-3-5-12(6-4-2)7(13)8(9,10)11/h3-4H,1-2,5-6H2", "smiles": "ClC(Cl)(Cl)C(=O)N(CC=C)CC=C"}, {"compound_id": 3194968, "pref_name": "3ALPHA-HYDROXY-1,8-CINEOLE", "inchikey": "WHIKIYRWRMRQNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7-8,11H,4-6H2,1-3H3", "smiles": "CC1(C)C2CCC(C)(CC2O)O1"}, {"compound_id": 3206695, "pref_name": "3-HYDROXY-MORPHINAN -GLUCURONIDE", "inchikey": "QYVMECDBFFRIEZ-OYXPUGGQSA-N", "inchi": "InChI=1S/C22H29NO7/c24-16-17(25)19(20(27)28)30-21(18(16)26)29-12-5-4-11-9-15-13-3-1-2-6-22(13,7-8-23-15)14(11)10-12/h4-5,10,13,15-19,21,23-26H,1-3,6-9H2,(H,27,28)/t13-,15+,16-,17-,18+,19-,21+,22+/m0/s1", "smiles": "C1CC[C@@]23CCN[C@H](Cc4ccc(cc34)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)[C@@H]2C1"}, {"compound_id": 3445935, "pref_name": "(1,1'-(1,4-PHENYLENEBIS(METHYLENE))BIS(PIPERIDINE-3,1-DIYL))BIS((4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHANONE)DIHYDROCHLORIDE", "inchikey": "IGGRYFHDRNIPFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H48N10O2.2ClH/c47-33(43-17-21-45(22-18-43)35-37-11-3-12-38-35)31-5-1-15-41(27-31)25-29-7-9-30(10-8-29)26-42-16-2-6-32(28-42)34(48)44-19-23-46(24-20-44)36-39-13-4-14-40-36;;/h3-4,7-14,31-32H,1-2,5-6,15-28H2;2*1H", "smiles": "Cl.Cl.O=C(C1CCCN(Cc2ccc(CN3CCCC(C3)C(=O)N4CCN(CC4)c5ncccn5)cc2)C1)N6CCN(CC6)c7ncccn7"}, {"compound_id": 3445150, "pref_name": "INDOMETHACIN-HESPERTIN", "inchikey": "SJTMQJDJZXEKQK-HKBQPEDESA-N", "inchi": "InChI=1S/C35H28ClNO9/c1-18-24(25-13-22(43-2)9-10-26(25)37(18)35(42)19-4-7-21(36)8-5-19)16-33(41)45-23-14-28(39)34-29(40)17-31(46-32(34)15-23)20-6-11-30(44-3)27(38)12-20/h4-15,31,38-39H,16-17H2,1-3H3/t31-/m0/s1", "smiles": "COc1ccc2c(c1)c(CC(=O)Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(OC)c(O)c5)c(C)n2C(=O)c6ccc(Cl)cc6"}, {"compound_id": 3221018, "pref_name": "2,5-DIHYDRO-3,6-DI-P-TOLYLPYRROLO(3,4-C)PYRROLE-1,4-DIONE", "inchikey": "JFCVZQUZTJIYBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O2/c1-11-3-7-13(8-4-11)17-15-16(20(24)21-17)18(22-19(15)23)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,21,24)(H,22,23)", "smiles": "Cc1ccc(cc1)c1c2c(=O)[nH]c(c2c(=O)[nH]1)c1ccc(C)cc1"}, {"compound_id": 3247732, "pref_name": "1H-INDEN-1-ONE,6-(2,5-DIMETHYLBENZOYL)-3- HYDROXY-2-(3-HYDROXY-2-QU INOLINYL)-", "inchikey": "PGAAWVKSUVQIOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19NO4/c1-14-7-8-15(2)19(11-14)25(30)17-9-10-18-20(12-17)27(32)23(26(18)31)24-22(29)13-16-5-3-4-6-21(16)28-24/h3-13,29,31H,1-2H3", "smiles": "CC1=CC(C(=O)C2=CC3=C(C=C2)C(O)=C(C3=O)C2=C(O)C=C3C=CC=CC3=N2)=C(C)C=C1"}, {"compound_id": 3206368, "pref_name": "HEME", "inchikey": "GCMDQUJMSWYDHF-IYLOFOHXSA-N", "inchi": "InChI=1S/C34H42N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-22,24-25,29-30H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b26-13-,27-14-,28-15-,32-16-;", "smiles": "[Fe+4]|1|2|3|[N-]4C5C=C6[N-]|1C(=C(CCC(O)=O)C6C)C=C7[N-]|2C(=CC8[N-]|3C(=CC4C(C=C)C5C)C(C)C8C=C)C(C)C7CCC(O)=O"}, {"compound_id": 3441212, "pref_name": "3-(CYCLOPROPYLCARBAMOYL)-5-METHYLISOXAZOLE-4-CARBOXYLIC ACID", "inchikey": "GGFPYSZYOXZNDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O4/c1-4-6(9(13)14)7(11-15-4)8(12)10-5-2-3-5/h5H,2-3H2,1H3,(H,10,12)(H,13,14)", "smiles": "Cc1onc(C(=O)NC2CC2)c1C(=O)O"}, {"compound_id": 3225282, "pref_name": "(ETHOXYMETHYL)CYCLODODECANE", "inchikey": "OGYDYKGQVKCZED-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O/c1-2-16-14-15-12-10-8-6-4-3-5-7-9-11-13-15/h15H,2-14H2,1H3", "smiles": "O(CC)CC1CCCCCCCCCCC1"}, {"compound_id": 3225971, "pref_name": "TRISODIUM 3-[[4-[[[4-[[2-(ACETYLAMINO)-4-HYDROXYPHENYL]AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-4-AMINO-5-HYDROXY-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "BKYJOYYNEXOICV-UHFFFAOYSA-K", "inchi": "InChI=1/C37H29N9O13S3.3Na/c1-19(47)39-29-18-26(48)12-15-28(29)44-41-24-8-6-22(7-9-24)40-37(50)20-2-4-23(5-3-20)42-45-34-30(61(54,55)56)16-21-17-31(62(57,58)59)35(36(49)32(21)33(34)38)46-43-25-10-13-27(14-11-25)60(51,52)53;;;/h2-18,48-49H,38H2,1H3,(H,39,47)(H,40,50)(H,51,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(O)C=C2NC(=O)C)C=C1)C3=CC=C(N=NC=4C(N)=C5C(C=C(C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])=C5O)S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])C=C3"}, {"compound_id": 3204453, "pref_name": "BENZENEDIMETHANOL, AR-(2-PROPENYLOXY)-", "inchikey": "PBVPXGDABWOZGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-4-5-14-11-7(2)6-9(12)8(3)10(11)13/h4,6,12-13H,1,5H2,2-3H3", "smiles": "Cc1cc(O)c(C)c(O)c1OCC=C"}, {"compound_id": 3447465, "pref_name": "1-METHYL-2-NITRO-3-{(5,5-DIMETHYL)TETRAHYDRO-3-FURYLMETHYL}GUANIDINE", "inchikey": "IGMPYCFYLKOGGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N4O3/c1-9(2)4-7(6-16-9)5-11-8(10-3)12-13(14)15/h7H,4-6H2,1-3H3,(H2,10,11,12)", "smiles": "CN\\C(=N/[N+](=O)[O-])\\NCC1COC(C)(C)C1"}, {"compound_id": 3456510, "pref_name": "5-(4-CHLOROPHENYL)-2-((2,4-DIMETHYLPHENOXY)METHYL)-7H-[1,3,4]THIADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE", "inchikey": "CGVVXJIXLMSYTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN4OS2/c1-11-3-8-15(12(2)9-11)25-10-16-23-24-17(13-4-6-14(20)7-5-13)21-18(26)22-19(24)27-16/h3-9H,10H2,1-2H3", "smiles": "Cc1ccc(OCC2=NN3C(=NC(=S)N=C3c4ccc(Cl)cc4)S2)c(C)c1"}, {"compound_id": 3193487, "pref_name": "1,1-DIMETHYLSILACYCLOHEXANE", "inchikey": "VPVXTYYXTKCTPM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16Si/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3", "smiles": "C[Si]1(C)CCCCC1"}, {"compound_id": 3201138, "pref_name": "3A,4,7,7A-TETRAHYDRO-4,7-METHANO-1H-INDENYL ACRYLATE", "inchikey": "VEVJYJYFAXTUGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h2-6,8-11,13H,1,7H2", "smiles": "O=C(OC1C=CC2C3C=CC(C3)C12)C=C"}, {"compound_id": 2126644, "pref_name": "ESTRAMUSTINE PHOSPHATE", "inchikey": "ADFOJJHRTBFFOF-RBRWEJTLSA-N", "inchi": "InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O"}, {"compound_id": 3253247, "pref_name": "METHYL PROP-1-ENYL TRISULFIDE", "inchikey": "WPRUFZZPIFLBDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3-4H,1-2H3", "smiles": "CC=CSSSC"}, {"compound_id": 3248252, "pref_name": "N,N-DIMETHYL-2-[(4-METHYL-1,3,2-DIOXABORINAN-2-YL)OXY]ETHYLAMINE", "inchikey": "NYGGAFJPZFOXAN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18BNO3/c1-8-4-6-11-9(13-8)12-7-5-10(2)3/h8H,4-7H2,1-3H3", "smiles": "O(B1OCCC(O1)C)CCN(C)C"}, {"compound_id": 3228401, "pref_name": "TRIMETHYL PHOSPHITE", "inchikey": "CYTQBVOFDCPGCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9O3P/c1-4-7(5-2)6-3/h1-3H3", "smiles": "COP(OC)OC"}, {"compound_id": 3220671, "pref_name": "5,6-DIMETHYLHEPTAN-1-OL", "inchikey": "JSRZLXKKHMYWLL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-8(2)9(3)6-4-5-7-10/h8-10H,4-7H2,1-3H3", "smiles": "OCCCCC(C)C(C)C"}, {"compound_id": 3428879, "pref_name": "N-{4-[3-BUTYL-5-(2-HYDROXY-ETHYLSULFANYL)-[1,2,4]TRIAZOL-4-YLMETHYL]-PHENYL}-PHTHALAMIC ACID ", "inchikey": "YBNPQDJXBUCQRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N4O4S/c1-2-3-8-20-25-26-23(32-14-13-28)27(20)15-16-9-11-17(12-10-16)24-21(29)18-6-4-5-7-19(18)22(30)31/h4-7,9-12,28H,2-3,8,13-15H2,1H3,(H,24,29)(H,30,31)", "smiles": "CCCCc1nnc(SCCO)n1Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2"}, {"compound_id": 3221008, "pref_name": "FURSALAN", "inchikey": "INGVKLACODHWHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13Br2NO3/c13-7-4-9(11(16)10(14)5-7)12(17)15-6-8-2-1-3-18-8/h4-5,8,16H,1-3,6H2,(H,15,17)", "smiles": "Oc1c(Br)cc(Br)cc1C(=O)NCC2CCCO2"}, {"compound_id": 3230583, "pref_name": "ISOPROPYL 2-PHENOXYISOBUTYRATE", "inchikey": "CRHGSXZRDVJBLL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O3/c1-10(2)15-12(14)13(3,4)16-11-8-6-5-7-9-11/h5-10H,1-4H3", "smiles": "O=C(OC(C)C)C(OC=1C=CC=CC1)(C)C"}, {"compound_id": 3211254, "pref_name": "2-CHLORO-1-((2,4-DICHLOROPHENYL)METHYL)-4-NITROBENZENE", "inchikey": "CVIPZLAFYGJMQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl3NO2/c14-10-3-1-8(12(15)6-10)5-9-2-4-11(17(18)19)7-13(9)16/h1-4,6-7H,5H2", "smiles": "[O-][N+](=O)c1cc(Cl)c(Cc2c(Cl)cc(Cl)cc2)cc1"}, {"compound_id": 3435376, "pref_name": "3-(4-(4-NITROPHENOXY)BUT-2-ENYLOXY)PHENYL METHYLCARBAMATE", "inchikey": "OPMDHEITDMRVAS-NSCUHMNNSA-N", "inchi": "InChI=1S/C18H18N2O6/c1-19-18(21)26-17-6-4-5-16(13-17)25-12-3-2-11-24-15-9-7-14(8-10-15)20(22)23/h2-10,13H,11-12H2,1H3,(H,19,21)/b3-2+", "smiles": "CNC(=O)Oc1cccc(OC\\C=C\\COc2ccc(cc2)[N+](=O)[O-])c1"}, {"compound_id": 3218727, "pref_name": "6-ISOPROPYL-O-TOLUIDINE", "inchikey": "DDTKYVBFPULMGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-7(2)9-6-4-5-8(3)10(9)11/h4-7H,11H2,1-3H3", "smiles": "CC(C)c1cccc(C)c1N"}, {"compound_id": 3211715, "pref_name": "BENZYL ACETATE", "inchikey": "QUKGYYKBILRGFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3", "smiles": "CC(=O)OCc1ccccc1"}, {"compound_id": 3447037, "pref_name": "EPOXYPRIEURIANIN", "inchikey": "RCAJZZHXBIKARG-VKXSZFOESA-N", "inchi": "InChI=1S/C38H50O15/c1-10-18(2)31(43)34(46)51-32-29(33(44)45)30(19(3)38-26(52-38)13-23(37(32,38)8)22-11-12-48-16-22)36(7)24(14-27(41)47-9)35(6,17-49-20(4)39)53-28(42)15-25(36)50-21(5)40/h11-12,16,18,23-26,29-32,43H,3,10,13-15,17H2,1-2,4-9H3,(H,44,45)/t18-,23-,24+,25+,26-,29-,30-,31-,32+,35-,36-,37+,38-/m1/s1", "smiles": "CC[C@@H](C)[C@@H](O)C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@@]23O[C@@H]2C[C@H](c4cocc4)[C@@]13C)[C@@]5(C)[C@H](CC(=O)O[C@](C)(COC(=O)C)[C@@H]5CC(=O)OC)OC(=O)C)C(=O)O"}, {"compound_id": 3234836, "pref_name": "ISOPROPYL CYCLOHEXANECARBOXYLATE", "inchikey": "PMQZNGSMBAGPRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3", "smiles": "CC(C)OC(=O)C1CCCCC1"}, {"compound_id": 3202665, "pref_name": "(4Z)-4-ETHYLIDENE-7,17-DIHYDROXY-7-(HYDROXYMETHYL)-6-METHYLIDENE-2,9-DIOXA-14-AZATRICYCLO[9.5.1.014,17]HEPTADEC-11-ENE-3,8-DIONE", "inchikey": "DXKDPBHFDYKQEW-BASWHVEKSA-N", "inchi": "InChI=1S/C18H23NO7/c1-3-12-8-11(2)17(23,10-20)16(22)25-9-13-4-6-19-7-5-14(18(13,19)24)26-15(12)21/h3-4,14,20,23-24H,2,5-10H2,1H3/b12-3-", "smiles": "C/C=C1/CC(=C)C(CO)(C(=O)OCC2=CCN3CCC(C23O)OC1=O)O"}, {"compound_id": 3458370, "pref_name": "4-[6-(4-BROMOPHENYL)-3-(4-METHYLPHENYL)-4-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "CPWLFIKTTQDJQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18BrF3N4O2S/c1-15-2-4-17(5-3-15)24-23-21(26(28,29)30)14-22(16-6-8-18(27)9-7-16)32-25(23)34(33-24)19-10-12-20(13-11-19)37(31,35)36/h2-14H,1H3,(H2,31,35,36)", "smiles": "Cc1ccc(cc1)c2nn(c3ccc(cc3)S(=O)(=O)N)c4nc(cc(c24)C(F)(F)F)c5ccc(Br)cc5"}, {"compound_id": 3207811, "pref_name": "2-(4-FLUOROPHENOXY)ACETAMIDE", "inchikey": "PNGGWQMSHKIEAF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8FNO2/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H2,10,11)", "smiles": "O=C(N)COC1=CC=C(F)C=C1"}, {"compound_id": 3251831, "pref_name": "2-METHOXYCYCLOHEXAN-1-OL", "inchikey": "DCQQZLGQRIVCNH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O2/c1-9-7-5-3-2-4-6(7)8/h6-8H,2-5H2,1H3", "smiles": "OC1CCCCC1OC"}, {"compound_id": 3249560, "pref_name": "STEVIOSIDE", "inchikey": "UEDUENGHJMELGK-HYDKPPNVSA-N", "inchi": "InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1", "smiles": "CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O"}, {"compound_id": 3204633, "pref_name": "HEXABORON DIZINC UNDECAOXIDE", "inchikey": "OSHGZAHTGPVONH-UHFFFAOYSA-N", "inchi": "InChI=1S/6B.11O.2Zn/q6*+3;9*-2;2*-1;2*+1", "smiles": "[B+3].[B+3].[B+3].[B+3].[B+3].[B+3].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O-][Zn+].[O-][Zn+]"}, {"compound_id": 3443597, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(2-METHYLPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "WZDDMLRASPVSML-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N4O6S/c1-17-5-2-3-7-23(17)31-39(37,38)19-10-8-18(9-11-19)30-28(36)22-16-32(13-14-33)26-20-6-4-12-29-25(20)24(34)15-21(26)27(22)35/h2-12,15-16,31,33-34H,13-14H2,1H3,(H,30,36)", "smiles": "Cc1ccccc1NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(O)c5ncccc45)C3=O)cc2"}, {"compound_id": 3450079, "pref_name": "5-[[4-(2-FURYLFORMYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "DNFGOAUJBFYAIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O4S/c18-13-11(16-15(22)17-13)8-9-3-5-10(6-4-9)21-14(19)12-2-1-7-20-12/h1-7,11H,8H2,(H2,16,17,18,22)", "smiles": "O=C(Oc1ccc(CC2NC(=S)NC2=O)cc1)c3occc3"}, {"compound_id": 3452087, "pref_name": "(E)-2-(4-METHOXYSTYRYL)-5-HYDROXY-4H-CHROMEN-4-ONE", "inchikey": "DKYFPTWWHPAYGW-JXMROGBWSA-N", "inchi": "InChI=1S/C18H14O4/c1-21-13-8-5-12(6-9-13)7-10-14-11-16(20)18-15(19)3-2-4-17(18)22-14/h2-11,19H,1H3/b10-7+", "smiles": "COc1ccc(\\C=C\\C2=CC(=O)c3c(O)cccc3O2)cc1"}, {"compound_id": 3241146, "pref_name": "(3-CHLORO-2-HYDROXYPROPYL)TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "CSPHGSFZFWKVDL-UHFFFAOYSA-M", "smiles": "[Cl-].C[N+](C)(C)CC(O)CCl"}, {"compound_id": 3244118, "pref_name": "N,N-DIMETHYLSPHINGOSINE", "inchikey": "YRXOQXUDKDCXME-QRHQGITANA-N", "inchi": "InChI=1/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/s2", "smiles": "CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O"}, {"compound_id": 3195514, "pref_name": "3-(2-METHYL-4-NITROPHENYL)-1-TRIAZENE-1-CARBONITRILE", "inchikey": "BSAGCFIQELKZPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N5O2/c1-6-4-7(13(14)15)2-3-8(6)11-12-10-5-9/h2-4H,1H3,(H,10,11)", "smiles": "Cc1c(NN=NC#N)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3195072, "pref_name": "BENZENE, 1,2,3,4-TETRACHLORO-5,6-DIMETHOXY-", "inchikey": "NCYHCGGUQGDEQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl4O2/c1-13-7-5(11)3(9)4(10)6(12)8(7)14-2/h1-2H3", "smiles": "COc1c(Cl)c(Cl)c(Cl)c(Cl)c1OC"}, {"compound_id": 3251415, "pref_name": "3',4'-DIFLUOROPROPIOPHENONE", "inchikey": "FSZOBSMJJFHVCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8F2O/c1-2-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3", "smiles": "O=C(C1=CC=C(F)C(F)=C1)CC"}, {"compound_id": 3255911, "pref_name": "CARBAMIC ACID, PHENYL-, ETHYL ESTER", "inchikey": "LBKPGNUOUPTQKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)", "smiles": "CCOC(=O)Nc1ccccc1"}, {"compound_id": 3194178, "pref_name": "CYCLOPENTANE, NITRO-", "inchikey": "CJSZWOGCKKDSJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2", "smiles": "[O-][N+](=O)C1CCCC1"}, {"compound_id": 3431260, "pref_name": "2-(THIEN-2''-YL)-4-(3'-HYDROXYPHENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPINE ", "inchikey": "RPBZUFRIXGCULF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NOS2/c21-14-6-3-5-13(11-14)16-12-19(18-9-4-10-22-18)23-17-8-2-1-7-15(17)20-16/h1-11,19,21H,12H2", "smiles": "Oc1cccc(c1)C2=Nc3ccccc3SC(C2)c4cccs4"}, {"compound_id": 3452566, "pref_name": "1-(4'-ETHYL-BIPHENYL-4-YL)-1-[5-(4-ETHYL-PHENYL)-BENZOFURAN-2-YL]-2-METHYL-PROPAN-1-OL", "inchikey": "VMSZAYCXGXZMHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34O2/c1-5-24-7-11-26(12-8-24)27-15-18-31(19-16-27)34(35,23(3)4)33-22-30-21-29(17-20-32(30)36-33)28-13-9-25(6-2)10-14-28/h7-23,35H,5-6H2,1-4H3", "smiles": "CCc1ccc(cc1)c2ccc(cc2)C(O)(C(C)C)c3oc4ccc(cc4c3)c5ccc(CC)cc5"}, {"compound_id": 3214490, "pref_name": "BENZENE, 1,1'-(1,2-ETHYNEDIYL)BIS-", "inchikey": "JRXXLCKWQFKACW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H", "smiles": "c1ccc(cc1)C#Cc1ccccc1"}, {"compound_id": 3252251, "pref_name": "A-TERT-BUTYL-\u00df-(CYCLOHEXYLMETHYLENE)-1H-1,2,4-TRIAZOL-1-ETHANOL", "inchikey": "CNFMJLVJDNGPHR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3", "smiles": "OC(C(=CC1CCCCC1)N2N=CN=C2)C(C)(C)C"}, {"compound_id": 3213375, "pref_name": "(4-FLUOROPHENYL)[4-(4-FLUOROPHENYL)-4-HYDROXY-1-METHYL-3-PIPERIDIN YL]METHANONE", "inchikey": "PPQZABOURJVKNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19F2NO2/c1-22-11-10-19(24,14-4-8-16(21)9-5-14)17(12-22)18(23)13-2-6-15(20)7-3-13/h2-9,17,24H,10-12H2,1H3", "smiles": "CN1CCC(O)(C(C1)C(=O)c2ccc(F)cc2)c3ccc(F)cc3;[H+].[Cl-].CN1CCC(O)(C(C1)C(=O)c2ccc(F)cc2)c3ccc(F)cc3"}, {"compound_id": 3450708, "pref_name": "5-(3,4-DIMETHOXYPHENYL)-3-PHENYL-6-CARBETHOXY-2-CYCLOHEXEN-1-ONE", "inchikey": "KQHYUKDHQXMGCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24O5/c1-4-28-23(25)22-18(16-10-11-20(26-2)21(14-16)27-3)12-17(13-19(22)24)15-8-6-5-7-9-15/h5-11,13-14,18,22H,4,12H2,1-3H3", "smiles": "CCOC(=O)C1C(CC(=CC1=O)c2ccccc2)c3ccc(OC)c(OC)c3"}, {"compound_id": 3219515, "pref_name": "3-(PIPERAZIN-1-YL)PROPANE-1,2-DIOL", "inchikey": "UXQHRRWIFFJGMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16N2O2/c10-6-7(11)5-9-3-1-8-2-4-9/h7-8,10-11H,1-6H2", "smiles": "OCC(O)CN1CCNCC1"}, {"compound_id": 3438123, "pref_name": "(S)-5-(1-(NICOTINAMIDO)ETHYL)-1,3,4-OXADIAZOLE-2(3H)-THIONE", "inchikey": "PDZLDIWHPSFVGO-LURJTMIESA-N", "inchi": "InChI=1S/C10H10N4O2S/c1-6(9-13-14-10(17)16-9)12-8(15)7-3-2-4-11-5-7/h2-6H,1H3,(H,12,15)(H,14,17)/t6-/m0/s1", "smiles": "C[C@H](NC(=O)c1cccnc1)C2=NNC(=S)O2"}, {"compound_id": 3248044, "pref_name": "CYCLOPHOSPHAMIDE", "inchikey": "CMSMOCZEIVJLDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)", "smiles": "ClCCN(CCCl)P1(=O)NCCCO1"}, {"compound_id": 3219611, "pref_name": "17,21-DIHYDROXY-16ALPHA-METHYLPREGNA-4,9(11)-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "SNMKPDYDNGYYEM-PYAFTSMNSA-N", "inchi": "InChI=1S/C24H32O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h8,12,14,18,20,28H,5-7,9-11,13H2,1-4H3/t14-,18-,20-,22+,23+,24+/m0/s1", "smiles": "CC1CC2C3CCC4=CC(=O)CCC4(C)C3=CCC2(C)C1(O)C(=O)COC(=O)C"}, {"compound_id": 3219137, "pref_name": "4-[(5-CHLORO-2-METHYLPHENYL)AZO]-N-(4-CHLOROPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "WHRWETMIEWDFCP-UHFFFAOYSA-N", "inchi": "InChI=1/C24H17Cl2N3O2/c1-14-6-7-17(26)13-21(14)28-29-22-19-5-3-2-4-15(19)12-20(23(22)30)24(31)27-18-10-8-16(25)9-11-18/h2-13,30H,1H3,(H,27,31)", "smiles": "O=C(NC1=CC=C(Cl)C=C1)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4C)=C2O"}, {"compound_id": 3207680, "pref_name": "ANDROST-5-ENE-3-\u00df,17-A-DIOL DI(ACETATE)", "inchikey": "QXKRUGDXPWHXHL-MHYDGWTMSA-N", "inchi": "InChI=1/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3", "smiles": "CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC[C@H]4[C@@H]3CC=C2C1)OC(=O)C"}, {"compound_id": 3450089, "pref_name": "5-[[4-(2-NITROBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "ROIRHTXJFQJGFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O5S/c21-15-13(18-17(26)19-15)9-10-5-7-11(8-6-10)25-16(22)12-3-1-2-4-14(12)20(23)24/h1-8,13H,9H2,(H2,18,19,21,26)", "smiles": "[O-][N+](=O)c1ccccc1C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3228807, "pref_name": "METRAFAZOLINE", "inchikey": "NNPAYYPIPSQZRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2/c1-11-8-15-12-2-4-13(5-3-12)16(15)9-14(11)10-17-18-6-7-19-17/h8-9,12-13H,2-7,10H2,1H3,(H,18,19)", "smiles": "Cc1cc2C3CCC(CC3)c2cc1CC4=NCCN4"}, {"compound_id": 3223583, "pref_name": "DICHLORODIOCTYLSTANNANE", "inchikey": "SBOSGIJGEHWBKV-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H17.2ClH.Sn/c2*1-3-5-7-8-6-4-2;;;/h2*1,3-8H2,2H3;2*1H;/q;;;;+2/p-2/rC16H34Cl2Sn/c1-3-5-7-9-11-13-15-19(17,18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "Cl[Sn](Cl)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3441248, "pref_name": "2-CHLORO-5-((2-(NITROMETHYLENE)PYRROLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "ULPODHWNXKGNNU-CSKARUKUSA-N", "inchi": "InChI=1S/C11H12ClN3O2/c12-11-4-3-9(6-13-11)7-14-5-1-2-10(14)8-15(16)17/h3-4,6,8H,1-2,5,7H2/b10-8+", "smiles": "[O-][N+](=O)\\C=C\\1/CCCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3431008, "pref_name": "T-BUTYLBICYCLOPHOSPHOROTHIONATE", "inchikey": "VTBHBNXGFPTBJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3", "smiles": "CC(C)(C)C12COP(=S)(OC1)OC2"}, {"compound_id": 3433800, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL BUTYL OXALATE", "inchikey": "PKQWVGUKSCYKAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15BrClF3N2O4/c1-2-3-8-29-17(27)18(28)30-10-26-15(11-4-6-12(21)7-5-11)13(9-25)14(20)16(26)19(22,23)24/h4-7H,2-3,8,10H2,1H3", "smiles": "CCCCOC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3441465, "pref_name": "1-(6-CHLORO-3-PYRIDINEMETHYL)-5-(3-ETHOXYCARBONYLPROPYL)-1,3,5-HEXAHYDROTRIAZINE-2-N-NITROIMINE", "inchikey": "KCNCBQBEPCBWFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClN6O4/c1-2-26-14(23)4-3-7-20-10-18-15(19-22(24)25)21(11-20)9-12-5-6-13(16)17-8-12/h5-6,8H,2-4,7,9-11H2,1H3,(H,18,19)", "smiles": "CCOC(=O)CCCN1CN\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1"}, {"compound_id": 3204274, "pref_name": "TRISODIUM 4-(BENZOYLAMINO)-6-[[5-[[[(2,3-DICHLOROQUINOXALIN-6-YL)CARBONYL]METHYLAMINO]METHYL]-2-SULPHONATOPHENYL]AZO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONATE", "inchikey": "MBHWQCFJZPZRGR-UHFFFAOYSA-K", "inchi": "InChI=1/C34H24Cl2N6O12S3.3Na/c35-32-33(36)39-23-13-19(7-8-21(23)38-32)25(43)16-37-15-17-6-10-27(56(49,50)51)24(12-17)41-42-30-28(57(52,53)54)14-20-26(55(46,47)48)11-9-22(29(20)31(30)44)40-34(45)18-4-2-1-3-5-18;;;/h1-14,37,44H,15-16H2,(H,40,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(C=2C=C(C(N=NC3=CC(=CC=C3S(=O)(=O)[O-])CNCC(=O)C=4C=CC5=NC(Cl)=C(Cl)N=C5C4)=C(O)C12)S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=CC=CC6"}, {"compound_id": 2127064, "pref_name": "ISOFLAVONE", "inchikey": "GOMNOOKGLZYEJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H", "smiles": "O=c1c(-c2ccccc2)coc2ccccc12"}, {"compound_id": 3434830, "pref_name": "N-(4-CHLOROPHENYL)-N-(DIETHYLAMINYLTHIO)-N'-(2,6-DIFLUOROBENZOYL)UREA", "inchikey": "SEFZARPLTSYSGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClF2N3O2S/c1-3-23(4-2)27-24(13-10-8-12(19)9-11-13)18(26)22-17(25)16-14(20)6-5-7-15(16)21/h5-11H,3-4H2,1-2H3,(H,22,25,26)", "smiles": "CCN(CC)SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(Cl)cc2"}, {"compound_id": 3443824, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID PHENYLAMIDE", "inchikey": "KJOQWMFHJVNZOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O4/c25-10-9-24-12-16(21(28)23-13-5-2-1-3-6-13)20(27)15-11-17(26)18-14(19(15)24)7-4-8-22-18/h1-8,11-12,25-26H,9-10H2,(H,23,28)", "smiles": "OCCN1C=C(C(=O)Nc2ccccc2)C(=O)c3cc(O)c4ncccc4c13"}, {"compound_id": 3194597, "pref_name": "STA-10DC", "inchikey": "WPAOHAOWYFRHKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32O7S/c23-21(24)8-6-4-2-1-3-5-7-16-9-10-17(11-14-22(25)26)20-15-18(30(27,28)29)12-13-19(16)20/h12-13,15-17H,1-11,14H2,(H,23,24)(H,25,26)(H,27,28,29)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCCCC(=O)O)CCC(=O)O"}, {"compound_id": 3426923, "pref_name": "ANACARDIC ACID", "inchikey": "ADFWQBGTDJIESE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)", "smiles": "CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O"}, {"compound_id": 3444136, "pref_name": "(S)-2-((2S,3S)-4-(3-((R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY)-3-OXOPROP-1-ENYL)-2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-2,3-DIHYDROBENZOFURAN-3-CARBONYLOXY)-3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID", "inchikey": "SNKFFCBZYFGCQN-ZQDRKSDISA-N", "inchi": "InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28+,31+,32-/m1/s1", "smiles": "OC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)[C@@H]2[C@H](Oc3c(O)ccc(\\C=C\\C(=O)O[C@H](Cc4ccc(O)c(O)c4)C(=O)O)c23)c5ccc(O)c(O)c5"}, {"compound_id": 3428614, "pref_name": "(-)-7-EPI-DEOXYNUPHARIDINE", "inchikey": "VACYOTYBTLYIEB-UXOAXIEHSA-N", "inchi": "InChI=1S/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12-,14+,15+/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@H](C)CC[C@H](N2C1)c3cocc3"}, {"compound_id": 3442739, "pref_name": "3-BENZYL-6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-1-(4-BROMOBENZYL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "WGUBXZUBIHVZTM-ZVGZIQSMSA-N", "inchi": "InChI=1S/C32H33BrN2O6/c1-32(2)40-29-28(38-20-23-11-7-4-8-12-23)27(39-30(29)41-32)25-17-26(36)35(19-21-9-5-3-6-10-21)31(37)34(25)18-22-13-15-24(33)16-14-22/h3-16,25,27-30H,17-20H2,1-2H3/t25?,27-,28+,29-,30-/m1/s1", "smiles": "CC1(C)O[C@H]2O[C@@H]([C@H](OCc3ccccc3)[C@H]2O1)C4CC(=O)N(Cc5ccccc5)C(=O)N4Cc6ccc(Br)cc6"}, {"compound_id": 3440151, "pref_name": "N-(2-METHOXYPHENYL)-2{2-(2-METHOXYPHENYL)ACETYL}HYDRAZINECARBOXAMIDE", "inchikey": "AYXWRMXBMFIHJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O4/c1-23-14-9-5-3-7-12(14)11-16(21)19-20-17(22)18-13-8-4-6-10-15(13)24-2/h3-10H,11H2,1-2H3,(H,19,21)(H2,18,20,22)", "smiles": "COc1ccccc1CC(=O)NNC(=O)Nc2ccccc2OC"}, {"compound_id": 3212412, "pref_name": "TERT-BUTYL 2-BUTENOATE", "inchikey": "QHSPZGZEUDEIQM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-5-6-7(9)10-8(2,3)4/h5-6H,1-4H3", "smiles": "O=C(OC(C)(C)C)C=CC"}, {"compound_id": 3200518, "pref_name": "1-(2-OXO-2-PHENYLETHYL)PYRIDINIUM BROMIDE", "inchikey": "PXSUMUYPXZEXDT-UHFFFAOYSA-M", "inchi": "InChI=1/C13H12NO.BrH/c15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;/h1-10H,11H2;1H/q+1;/p-1", "smiles": "[Br-].O=C(C=1C=CC=CC1)C[N+]=2C=CC=CC2"}, {"compound_id": 3450095, "pref_name": "5-[[4-(3-METHYLBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "HPWZRYKXWFIOMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3S/c1-11-3-2-4-13(9-11)17(22)23-14-7-5-12(6-8-14)10-15-16(21)20-18(24)19-15/h2-9,15H,10H2,1H3,(H2,19,20,21,24)", "smiles": "Cc1cccc(c1)C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3212540, "pref_name": "ANHYDRO-6-DEMETHYLTETRACYCLINE", "inchikey": "BRJXXAXYVRRTKF-XLUBEWALSA-N", "inchi": "InChI=1S/C21H20N2O7/c1-23(2)15-10-7-9-6-8-4-3-5-11(24)12(8)16(25)13(9)18(27)21(10,30)19(28)14(17(15)26)20(22)29/h3-6,10,14-15,24-25,30H,7H2,1-2H3,(H2,22,29)/t10-,14?,15-,21-/m0/s1", "smiles": "[H][C@@]12CC3=CC4=CC=CC(O)=C4C(O)=C3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C"}, {"compound_id": 3453636, "pref_name": "S-SEC-BUTYL O-ETHYL 2-(CYANOIMINO)THIAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "HNPRXLALNLEHSD-ZRDIBKRKSA-N", "inchi": "InChI=1S/C10H18N3O2PS2/c1-4-9(3)18-16(14,15-5-2)13-6-7-17-10(13)12-8-11/h9H,4-7H2,1-3H3/b12-10+", "smiles": "CCOP(=O)(SC(C)CC)N1CCS/C/1=N/C#N"}, {"compound_id": 3249689, "pref_name": "INGENOL-3,20-DIBENZOATE", "inchikey": "GIMKEHNOTHXONN-OVFKRQAJSA-N", "inchi": "InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24-,25-,26+,27-,29+,33+,34+/m1/s1", "smiles": "C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5)C)O)O)COC(=O)C6=CC=CC=C6"}, {"compound_id": 3234504, "pref_name": "HC BLUE 2", "inchikey": "MIWUTEVJIISHCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2", "smiles": "OCCNc1ccc(cc1[N+]([O-])=O)N(CCO)CCO"}, {"compound_id": 3255780, "pref_name": "SODIUM A-HYDROXY-M-NITROTOLUENE-A-SULPHONATE", "inchikey": "CWHBAYODKMITBS-UHFFFAOYSA-M", "inchi": "InChI=1/C7H7NO6S.Na/c9-7(15(12,13)14)5-2-1-3-6(4-5)8(10)11;/h1-4,7,9H,(H,12,13,14);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=CC(=C1)C(O)S(=O)(=O)[O-]"}, {"compound_id": 3457589, "pref_name": "20-ETHYL-8,13-DIHYDROXY-1,16-DIMETHOXYACONITAN-14-YL BENZOATE", "inchikey": "HPXCSFGRIIAHER-XBEHEEMMSA-N", "inchi": "InChI=1S/C29H39NO6/c1-4-30-15-17-10-11-21(34-2)29-18(17)12-19(24(29)30)27(32)14-22(35-3)28(33)13-20(29)23(27)25(28)36-26(31)16-8-6-5-7-9-16/h5-9,17-25,32-33H,4,10-15H2,1-3H3/t17-,18+,19+,20+,21-,22+,23+,24?,25+,27-,28-,29-/m0/s1", "smiles": "CCN1C[C@@H]2CC[C@H](OC)[C@@]34[C@@H]2C[C@H](C13)[C@@]5(O)C[C@@H](OC)[C@@]6(O)C[C@@H]4[C@@H]5[C@H]6OC(=O)c7ccccc7"}, {"compound_id": 3202757, "pref_name": "NAPHTHO[2,3-C]FURAN-1,3-DIONE", "inchikey": "IZJDCINIYIMFGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6O3/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11/h1-6H", "smiles": "O=C1OC(=O)c2c1cc1ccccc1c2"}, {"compound_id": 3224105, "pref_name": "PROPANENITRILE, 3-[(3-METHYLPHENYL)AMINO]-", "inchikey": "VUUHXRVVDUAGOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8,12H,3,7H2,1H3", "smiles": "Cc1cccc(NCCC#N)c1"}, {"compound_id": 3439573, "pref_name": "7-O-COUMARINYL(9Z,12R)-12-HYDROXYOCTADEC-9-ENOATE", "inchikey": "XQCPQOOQAGZOLP-UQBDUDKASA-N", "inchi": "InChI=1S/C27H38O5/c1-2-3-4-11-14-23(28)15-12-9-7-5-6-8-10-13-16-26(29)31-24-19-17-22-18-20-27(30)32-25(22)21-24/h9,12,17-21,23,28H,2-8,10-11,13-16H2,1H3/b12-9-/t23-/m1/s1", "smiles": "CCCCCC[C@@H](O)C\\C=C/CCCCCCCC(=O)Oc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 2125740, "pref_name": "ALISERTIB", "inchikey": "ZLHFILGSQDJULK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)", "smiles": "COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O"}, {"compound_id": 3218523, "pref_name": "2-(2,6-DIMETHYLHEPTA-1,5-DIENYL)-5-METHYL-5-PROPYL-1,3-DIOXANE", "inchikey": "RIIZJSVMCGCUBU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H30O2/c1-6-10-17(5)12-18-16(19-13-17)11-15(4)9-7-8-14(2)3/h8,11,16H,6-7,9-10,12-13H2,1-5H3", "smiles": "O1CC(C)(COC1C=C(C)CCC=C(C)C)CCC"}, {"compound_id": 3210582, "pref_name": "N-(4,5-DIHYDRO-4-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-3-YL)METHACRYLAMIDE", "inchikey": "USZJJZWWWUQAIC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15N3O2/c1-9(2)13(18)15-12-10(3)14(19)17(16-12)11-7-5-4-6-8-11/h4-8,10H,1H2,2-3H3,(H,15,16,18)", "smiles": "O=C(NC1=NN(C=2C=CC=CC2)C(=O)C1C)C(=C)C"}, {"compound_id": 3238193, "pref_name": "2-BUTOXYETHYL BENZOATE", "inchikey": "NMBQBIACXMPEQB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O3/c1-2-3-9-15-10-11-16-13(14)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3", "smiles": "O=C(OCCOCCCC)C=1C=CC=CC1"}, {"compound_id": 3257059, "pref_name": "2-ETHOXYETHYL METHACRYLATE", "inchikey": "SFPNZPQIIAJXGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-4-10-5-6-11-8(9)7(2)3/h2,4-6H2,1,3H3", "smiles": "CCOCCOC(=O)C(=C)C"}, {"compound_id": 3218553, "pref_name": "CIS-OLEYL ALCOHOL", "inchikey": "ALSTYHKOOCGGFT-KTKRTIGZSA-N", "inchi": "InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCCO"}, {"compound_id": 3247249, "pref_name": "PROTOVERATRINE A", "inchikey": "HYTGGNIMZXFORS-MGYKWWNKSA-N", "inchi": "InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1", "smiles": "CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)[C@@](C)(O)CC"}, {"compound_id": 3256109, "pref_name": "BENZENESULFONIC ACID, OXYBIS[DODECYL-, SODIUM SALT (1:2)", "inchikey": "OIRUSFZUWGSDMR-UHFFFAOYSA-L", "inchi": "InChI=1S/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-21-25-31-33(27-23-29-35(31)44(37,38)39)43-34-28-24-30-36(45(40,41)42)32(34)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26H2,1-2H3,(H,37,38,39)(H,40,41,42)", "smiles": "[Na+].CCCCCCCCCCCCc1c(Oc2c(CCCCCCCCCCCC)c(ccc2)S(=O)(=O)[O-])cccc1S(=O)(=O)O"}, {"compound_id": 3232967, "pref_name": "2-(3-CHLOROPHENOXY)ETHANOL", "inchikey": "GARMQVNIPCKVOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO2/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6,10H,4-5H2", "smiles": "OCCOc1cc(Cl)ccc1"}, {"compound_id": 3198459, "pref_name": "2-METHYL-4-PROPYLTHIAZOLE", "inchikey": "KPTRSWJGYUCLLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NS/c1-3-4-7-5-9-6(2)8-7/h5H,3-4H2,1-2H3", "smiles": "CCCc1csc(C)n1"}, {"compound_id": 3446066, "pref_name": "2-IODO-5-CHLOROFLUOROBENZENE", "inchikey": "RSTFBOIFYXJIMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClFI/c7-4-1-2-6(9)5(8)3-4/h1-3H", "smiles": "Fc1cc(Cl)ccc1I"}, {"compound_id": 2127307, "pref_name": "MECAMYLAMINE", "inchikey": "IMYZQPCYWPFTAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3", "smiles": "CNC1(C)C2CCC(C2)C1(C)C"}, {"compound_id": 3441019, "pref_name": "METHYL 3-(4-FLUOROPHENYL)PROPANOATE", "inchikey": "XCRXMWBQKYTDFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11FO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,4,7H2,1H3", "smiles": "COC(=O)CCc1ccc(F)cc1"}, {"compound_id": 3437303, "pref_name": "2-CHLORO-3-[3-(2,5-DIMETHYLTHIOPHEN-3-YL)-4,5-DIHYDRO-1HPYRAZOL-5-YL]-8-METHYLQUINOLINE", "inchikey": "WXXHNOOHMOGPNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3S/c1-10-5-4-6-13-8-15(19(20)21-18(10)13)17-9-16(22-23-17)14-7-11(2)24-12(14)3/h4-8,17,23H,9H2,1-3H3", "smiles": "Cc1cc(C2=NNC(C2)c3cc4cccc(C)c4nc3Cl)c(C)s1"}, {"compound_id": 3432945, "pref_name": "3-PHENYL-1H-ISOCHROMEN-1-ONE ", "inchikey": "GDHDASZYFUIDMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-10H", "smiles": "O=C1OC(=Cc2ccccc12)c3ccccc3"}, {"compound_id": 3435485, "pref_name": "(5S,7R,8S)-4,7-DIMETHOXY-7,8-DIMETHYL-9-METHYLENE-1,6-DIOXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "KXOFTNMGLNQQNY-UPZJHPNMSA-N", "inchi": "InChI=1S/C12H16O5/c1-7-8(2)12(17-11(7,3)15-5)9(14-4)6-10(13)16-12/h6-7H,2H2,1,3-5H3/t7-,11+,12+/m0/s1", "smiles": "COC1=CC(=O)O[C@]12O[C@@](C)(OC)[C@@H](C)C2=C"}, {"compound_id": 3437418, "pref_name": "3-ETHYL-6-(3-PHENYL-1H-PYRAZOL-4-YL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "PUUFFQCKNJRUFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N6S/c1-2-11-16-18-14-20(11)19-13(21-14)10-8-15-17-12(10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,17)", "smiles": "CCc1nnc2sc(nn12)c3c[nH]nc3c4ccccc4"}, {"compound_id": 3220368, "pref_name": "HENTRIACONTANE", "inchikey": "IUJAMGNYPWYUPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3", "smiles": "C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC"}, {"compound_id": 3195913, "pref_name": "OCTADECANOIC ACID, SODIUM SALT (1:1)", "inchikey": "RYYKJJJTJZKILX-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H36O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCCCCCCCC([O-])=O"}, {"compound_id": 3450350, "pref_name": "27-HYDROXY MILBEMYCIN A4", "inchikey": "FZJPPNMBZUNEFT-ORLMHAGMSA-N", "inchi": "InChI=1S/C32H46O8/c1-6-26-20(4)12-13-31(40-26)17-23-16-22(39-31)11-10-19(3)14-18(2)8-7-9-24-29(34)38-28-27(33)21(5)15-25(30(35)37-23)32(24,28)36/h7-10,15,18,20,22-23,25-29,33-34,36H,6,11-14,16-17H2,1-5H3/b8-7+,19-10+,24-9+/t18-,20-,22+,23-,25-,26+,27+,28+,29?,31+,32+/m0/s1", "smiles": "CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\C[C@@H](C)\\C=C\\C=C\\4/C(O)O[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2"}, {"compound_id": 3436195, "pref_name": "6-((DIETHYLAMINO)METHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "PEPIMECLBKDFHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O4/c1-3-21(4-2)13-14-5-10-19-17(11-14)18(23)12-20(26-19)15-6-8-16(9-7-15)22(24)25/h5-12H,3-4,13H2,1-2H3", "smiles": "CCN(CC)Cc1ccc2OC(=CC(=O)c2c1)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3260305, "pref_name": "5-((2-(2-METHOXYETHOXY)ETHYL)AMINO)-O-CRESOL", "inchikey": "OCNSJNPDSQVAHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO3/c1-10-3-4-11(9-12(10)14)13-5-6-16-8-7-15-2/h3-4,9,13-14H,5-8H2,1-2H3", "smiles": "COCCOCCNc1cc(O)c(C)cc1"}, {"compound_id": 3222461, "pref_name": "TYRPHOSTIN A9", "inchikey": "MZOPWQKISXCCTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3", "smiles": "CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C"}, {"compound_id": 3257043, "pref_name": "BICISATE", "inchikey": "RZQNBTMGBODDSK-UWVGGRQHSA-N", "inchi": "InChI=1S/C12H24N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13-14,19-20H,3-8H2,1-2H3/t9-,10-/m0/s1", "smiles": "CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC"}, {"compound_id": 3429336, "pref_name": "2-[4-(4'-CARBAMOYL-4-CHLOROBIPHENYL-2-YLMETHOXY)PHENYL]-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "FSCIOEAQSHSDMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H30ClN3O4/c35-26-13-16-29(21-6-8-22(9-7-21)32(36)39)25(18-26)20-42-28-14-10-23(11-15-28)33-37-30-19-24(34(40)41)12-17-31(30)38(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H2,36,39)(H,40,41)", "smiles": "NC(=O)c1ccc(cc1)c2ccc(Cl)cc2COc3ccc(cc3)c4nc5cc(ccc5n4C6CCCCC6)C(=O)O"}, {"compound_id": 3258813, "pref_name": "DODECYLANILINE", "inchikey": "SOANRMMGFPUDDF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H31N/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h12-13,15-16H,2-11,14,19H2,1H3", "smiles": "NC=1C=CC=CC1CCCCCCCCCCCC"}, {"compound_id": 3446126, "pref_name": "4-BENZOYL-1-(4-METHOXYCARBONYL-PHENYL)-5-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACIDMETHYL ESTER", "inchikey": "YCLNTEONGJZBHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N2O3/c1-17(29)19-13-15-22(16-14-19)28-25(20-9-5-3-6-10-20)23(24(27-28)18(2)30)26(31)21-11-7-4-8-12-21/h3-16H,1-2H3", "smiles": "CC(=O)c1ccc(cc1)n2nc(C(=O)C)c(C(=O)c3ccccc3)c2c4ccccc4"}, {"compound_id": 3253835, "pref_name": "DESMETHYLCHLORDIMEFORM", "inchikey": "MZCHBOYMVBQHQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2/c1-7-5-8(10)3-4-9(7)12-6-11-2/h3-6H,1-2H3,(H,11,12)", "smiles": "CN=CNc1ccc(Cl)cc1C"}, {"compound_id": 3197296, "pref_name": "5-OXO-1-L-PROLYL-L-PROLINE", "inchikey": "RSZZIJPHQIDLTR-BQBZGAKWSA-N", "inchi": "InChI=1S/C10H14N2O4/c13-8-4-3-7(10(15)16)12(8)9(14)6-2-1-5-11-6/h6-7,11H,1-5H2,(H,15,16)/t6-,7+/m0/s1", "smiles": "OC(=O)C1CCC(=O)N1C(=O)C1CCCN1"}, {"compound_id": 3228975, "pref_name": "CERICLAMINE", "inchikey": "FWYRGHMKHZXXQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17Cl2NO/c1-12(8-16,15(2)3)7-9-4-5-10(13)11(14)6-9/h4-6,16H,7-8H2,1-3H3", "smiles": "CN(C)C(C)(CO)Cc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3217129, "pref_name": "2,4,6-TRIS(NONADECAFLUORONONYL)-1,3,5-TRIAZINE", "inchikey": "RTAZGRONMASOMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30F57N3/c31-4(32,7(37,38)10(43,44)13(49,50)16(55,56)19(61,62)22(67,68)25(73,74)28(79,80)81)1-88-2(5(33,34)8(39,40)11(45,46)14(51,52)17(57,58)20(63,64)23(69,70)26(75,76)29(82,83)84)90-3(89-1)6(35,36)9(41,42)12(47,48)15(53,54)18(59,60)21(65,66)24(71,72)27(77,78)30(85,86)87", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NC(=NC(=N1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3441150, "pref_name": "2-(PYRIDIN-2-YL)CHROMAN-4-ONE", "inchikey": "WFAVMVXFPXNVQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO2/c16-12-9-14(11-6-3-4-8-15-11)17-13-7-2-1-5-10(12)13/h1-8,14H,9H2", "smiles": "O=C1CC(Oc2ccccc12)c3ccccn3"}, {"compound_id": 2320953, "pref_name": "BITHIONOL", "inchikey": "JFIOVJDNOJYLKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H", "smiles": "Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O"}, {"compound_id": 3251901, "pref_name": "LITHOCHOLATE 3-O-GLUCURONIDE", "inchikey": "GIQXKAXWRLHLDD-VOJQCDQYSA-N", "inchi": "InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O"}, {"compound_id": 3443182, "pref_name": "ETHYL 5-(3-(4-(METHOXYCARBONYL)-4-PHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "UAYSNOPJKNCJLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H40N4O7/c1-5-44-31(39)28-23(3)35-22(2)27(29(28)24-12-14-26(15-13-24)37(41)42)30(38)34-18-9-19-36-20-16-33(17-21-36,32(40)43-4)25-10-7-6-8-11-25/h6-8,10-15,29,35H,5,9,16-21H2,1-4H3,(H,34,38)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(C(=O)OC)c4ccccc4)C"}, {"compound_id": 3450783, "pref_name": "N'-((CYANOIMINO)METHYL)-N-METHYL-2-(1-PHENYLETHYLIDENE)HYDRAZINECARBOXIMIDAMIDE", "inchikey": "AKKCXODNCGTYMR-LICLKQGHSA-N", "inchi": "InChI=1S/C12H14N6/c1-10(11-6-4-3-5-7-11)17-18-12(14-2)16-9-15-8-13/h3-7,9H,1-2H3,(H2,14,15,16,18)/b17-10+", "smiles": "CN\\C(=N/C=N/C#N)\\N\\N=C(/C)\\c1ccccc1"}, {"compound_id": 2319142, "pref_name": "AVN-944", "inchikey": "GYCPCOJTCINIFZ-OXJNMPFZSA-N", "inchi": "InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20+/m0/s1", "smiles": "CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1"}, {"compound_id": 3247923, "pref_name": "3H-2,1-BENZOXATHIOL-3-ONE, 4,5,6,7-TETRABROMO-, 1,1-DIOXIDE", "inchikey": "QPGYGIVRJIICGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7Br4O4S/c8-2-1-6(5(11)4(10)3(2)9)16(13,14)15-7(1)12", "smiles": "Brc1c(Br)c(Br)c(Br)c2c1C(=O)OS2(=O)=O"}, {"compound_id": 3453259, "pref_name": "2-((6-CHLOROPYRIDIN-3-YL)METHOXY)-N-(4-FLUOROPHENYL)BENZAMIDE", "inchikey": "IYAUTYZLEUJUEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClFN2O2/c20-18-10-5-13(11-22-18)12-25-17-4-2-1-3-16(17)19(24)23-15-8-6-14(21)7-9-15/h1-11H,12H2,(H,23,24)", "smiles": "Fc1ccc(NC(=O)c2ccccc2OCc3ccc(Cl)nc3)cc1"}, {"compound_id": 3441308, "pref_name": "N-(4-FLUOROPHENYLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "WGWXWQXMDZTJCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27FN2O4S/c20-15-11-13-16(14-12-15)21-19(24)22-27(25,26)18-10-8-6-4-2-1-3-5-7-9-17(18)23/h11-14,18H,1-10H2,(H2,21,22,24)", "smiles": "Fc1ccc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)cc1"}, {"compound_id": 3260050, "pref_name": "PERFLUOROMETHYLCYCLOHEXANE", "inchikey": "QIROQPWSJUXOJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3205267, "pref_name": "PROPANENITRILE, 3-[[2-(2-CYANOETHOXY)ETHYL]PHENYLAMINO]-", "inchikey": "AEMNOPYAEDEKIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O/c15-8-4-10-17(11-13-18-12-5-9-16)14-6-2-1-3-7-14/h1-3,6-7H,4-5,10-13H2", "smiles": "N#CCCOCCN(CCC#N)c1ccccc1"}, {"compound_id": 3232246, "pref_name": "P-OCTYLOXYBENZONITRILE", "inchikey": "GFNSBTARZPEIPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11H,2-7,12H2,1H3", "smiles": "CCCCCCCCOc1ccc(cc1)C#N"}, {"compound_id": 3454555, "pref_name": "N-(3-METHOXY-4-(PENT-2-YNYLOXY)PHENETHYL)-2-(METHYLSULFONAMIDO)ACETAMIDE", "inchikey": "PBSQLMXYGSWRBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O5S/c1-4-5-6-11-24-15-8-7-14(12-16(15)23-2)9-10-18-17(20)13-19-25(3,21)22/h7-8,12,19H,4,9-11,13H2,1-3H3,(H,18,20)", "smiles": "CCC#CCOc1ccc(CCNC(=O)CNS(=O)(=O)C)cc1OC"}, {"compound_id": 2123044, "pref_name": "ARMODAFINIL", "inchikey": "YFGHCGITMMYXAQ-LJQANCHMSA-N", "inchi": "InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1", "smiles": "NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1"}, {"compound_id": 3201058, "pref_name": "5-METHYLFURAN-2-PROPIONALDEHYDE", "inchikey": "WPBUABKBDHGOAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-7-4-5-8(10-7)3-2-6-9/h4-6H,2-3H2,1H3", "smiles": "Cc1ccc(CCC=O)o1"}, {"compound_id": 3439511, "pref_name": "3-(2,6-DIMETHOXYPHENYL)-1-(NAPHTHALEN-1-YL)PROP-2-EN-1-ONE", "inchikey": "XWIMEPYKIHSFJX-BUHFOSPRSA-N", "inchi": "InChI=1S/C21H18O3/c1-23-20-11-6-12-21(24-2)18(20)13-14-19(22)17-10-5-8-15-7-3-4-9-16(15)17/h3-14H,1-2H3/b14-13+", "smiles": "COc1cccc(OC)c1\\C=C\\C(=O)c2cccc3ccccc23"}, {"compound_id": 3429111, "pref_name": "3-((R)-2-((R)-2-HYDROXY-2-(3-(3-METHYLBUT-2-ENYLAMINO)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YL METHANESULFONATE ", "inchikey": "TZVFBJSCZAMNOI-JPYJTQIMSA-N", "inchi": "InChI=1S/C25H33N3O4S/c1-17(2)11-12-26-21-8-5-7-19(14-21)23(29)16-27-18(3)13-20-15-28-25-22(20)9-6-10-24(25)32-33(4,30)31/h5-11,14-15,18,23,26-29H,12-13,16H2,1-4H3/t18-,23+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OS(=O)(=O)C)cccc12)NC[C@H](O)c3cccc(NCC=C(C)C)c3"}, {"compound_id": 3214022, "pref_name": "ISOLUPANINE", "inchikey": "JYIJIIVLEOETIQ-IGQOVBAYSA-N", "inchi": "InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13+,14+/m0/s1", "smiles": "O=C1N2CC3CC(CN4CCCCC43)C2CCC1"}, {"compound_id": 3221133, "pref_name": "1,1,1-TRIMETHYLOLPROPANE TRIGLYCIDYL ETHER", "inchikey": "QECCQGLIYMMHCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O6/c1-2-15(9-16-3-12-6-19-12,10-17-4-13-7-20-13)11-18-5-14-8-21-14/h12-14H,2-11H2,1H3", "smiles": "CCC(COCC1CO1)(COCC1CO1)COCC1CO1"}, {"compound_id": 3435175, "pref_name": "4-(4-CHLORO-2-NITROPHENYL)-2-NITROTHIOPHENE", "inchikey": "OKBSIARXRKKDFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5ClN2O4S/c11-7-1-2-8(9(4-7)12(14)15)6-3-10(13(16)17)18-5-6/h1-5H", "smiles": "[O-][N+](=O)c1cc(cs1)c2ccc(Cl)cc2[N+](=O)[O-]"}, {"compound_id": 3460714, "pref_name": "6,8-DIBROMO-3-(4-(5-(4-HYDROXYPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "ZETCWXYLYLXARX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H22Br2N4O3/c1-18-34-29-25(15-22(32)16-26(29)33)31(40)36(18)23-11-7-21(8-12-23)30(39)37-28(20-9-13-24(38)14-10-20)17-27(35-37)19-5-3-2-4-6-19/h2-16,28,38H,17H2,1H3", "smiles": "CC1=Nc2c(Br)cc(Br)cc2C(=O)N1c3ccc(cc3)C(=O)N4N=C(CC4c5ccc(O)cc5)c6ccccc6"}, {"compound_id": 3197495, "pref_name": "ETHYL L-THREONINATE", "inchikey": "JNTDLWHHJMGLGD-UHNVWZDZSA-N", "smiles": "N[C@@H]([C@H](O)C)C(=O)OCC"}, {"compound_id": 3240309, "pref_name": "METHYL 3-CHLORO-4-(2-(4-(METHOXYCARBONYL)PHENOXY)ETHOXY)BENZOATE", "inchikey": "RBTPNQHMKIAYMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClO6/c1-22-17(20)12-3-6-14(7-4-12)24-9-10-25-16-8-5-13(11-15(16)19)18(21)23-2/h3-8,11H,9-10H2,1-2H3", "smiles": "COC(=O)c1ccc(OCCOc2c(Cl)cc(cc2)C(=O)OC)cc1"}, {"compound_id": 3199223, "pref_name": "5-METHYL-2,4-DINITROANISOLE", "inchikey": "XLPFUGPSJUAQSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O5/c1-5-3-8(15-2)7(10(13)14)4-6(5)9(11)12/h3-4H,1-2H3", "smiles": "COc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3438162, "pref_name": "2-(N-DIISOPROPYL)AMINO-3-NITROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "TZOZJEJQUVZWOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4O2/c1-9(2)16(10(3)4)12-13(17(18)19)15-8-6-5-7-11(15)14-12/h5-10H,1-4H3", "smiles": "CC(C)N(C(C)C)c1nc2ccccn2c1[N+](=O)[O-]"}, {"compound_id": 3445347, "pref_name": "4'-((2-BUTYL-4-CHLORO-5-FORMYL-IMIDAZOL-1-YL)METHYL)-BIPHENYL-2-CARBOXYLIC ACIDMETHYL ESTER", "inchikey": "ZEIYIMNVNSHBSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23ClN2O3/c1-3-4-9-21-25-22(24)20(15-27)26(21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(28)29-2/h5-8,10-13,15H,3-4,9,14H2,1-2H3", "smiles": "CCCCc1nc(Cl)c(C=O)n1Cc2ccc(cc2)c3ccccc3C(=O)OC"}, {"compound_id": 3205531, "pref_name": "SODIUM 5-[(4-ETHOXYPHENYL)AZO]-8-[(2-METHOXYPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "KHYZUGMRUOPBDI-UHFFFAOYSA-M", "inchi": "InChI=1/C25H22N4O5S.Na/c1-3-34-18-10-8-17(9-11-18)26-27-22-14-15-23(28-29-24-6-4-5-7-25(24)33-2)21-16-19(35(30,31)32)12-13-20(21)22;/h4-16H,3H2,1-2H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(OCC)C=C3)=CC=C(N=NC=4C=CC=CC4OC)C2C1"}, {"compound_id": 3427131, "pref_name": "ALPHA-TOCHOPHEROL", "inchikey": "GVJHHUAWPYXKBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1"}, {"compound_id": 3256114, "pref_name": "3-METHYLBUTYL 1-HYDROXYCYCLOHEXANEACETATE", "inchikey": "YPZJKRRAQSWQCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O3/c1-11(2)6-9-16-12(14)10-13(15)7-4-3-5-8-13/h11,15H,3-10H2,1-2H3", "smiles": "CC(C)CCOC(=O)CC1(O)CCCCC1"}, {"compound_id": 3202340, "pref_name": "1,4-DICYCLOHEXYLBENZENE", "inchikey": "QQFSIGWYINAJOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h11-16H,1-10H2", "smiles": "C1CCC(CC1)c1ccc(cc1)C1CCCCC1"}, {"compound_id": 3218785, "pref_name": "2-(4-AMINOPHENYL)PROPIONONITRILE", "inchikey": "RZSVLKAIDMAXLB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10N2/c1-7(6-10)8-2-4-9(11)5-3-8/h2-5,7H,11H2,1H3", "smiles": "N#CC(C1=CC=C(N)C=C1)C"}, {"compound_id": 3247995, "pref_name": "4,4-DIMETHYL-3-OXOVALERALDEHYDE", "inchikey": "VLJKEQYDVMCGHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-7(2,3)6(9)4-5-8/h5H,4H2,1-3H3", "smiles": "CC(C)(C)C(=O)CC=O"}, {"compound_id": 3202025, "pref_name": "N,N'-(2,5-DICHLORO-1,4-PHENYLENE)BIS[2-[[2-(4-CHLOROPHENYL)-2,3-DIHYDRO-1,3-DIOXO-1H-ISOINDOL-4-YL]AZO]-3-OXOBUTYRAMIDE]", "inchikey": "UOTFJEWCBHQGPW-UHFFFAOYSA-N", "inchi": "InChI=1/C42H26Cl4N8O8/c1-19(55)35(51-49-29-7-3-5-25-33(29)41(61)53(39(25)59)23-13-9-21(43)10-14-23)37(57)47-31-17-28(46)32(18-27(31)45)48-38(58)36(20(2)56)52-50-30-8-4-6-26-34(30)42(62)54(40(26)60)24-15-11-22(44)12-16-24/h3-18,35-36H,1-2H3,(H,47,57)(H,48,58)", "smiles": "O=C(NC1=CC(Cl)=C(C=C1Cl)NC(=O)C(N=NC2=CC=CC=3C(=O)N(C(=O)C23)C4=CC=C(Cl)C=C4)C(=O)C)C(N=NC5=CC=CC=6C(=O)N(C(=O)C56)C7=CC=C(Cl)C=C7)C(=O)C"}, {"compound_id": 3201185, "pref_name": "1-((3-(DIMETHYLAMINO)PROPYL)AMINO)-3-(PERFLUORO-7-METHYLOCTYL)PROPAN-2-OL", "inchikey": "GCGAKPKICKLLED-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19F19N2O/c1-38(2)5-3-4-37-7-8(39)6-9(18,19)11(21,22)13(25,26)15(29,30)14(27,28)12(23,24)10(20,16(31,32)33)17(34,35)36/h8,37,39H,3-7H2,1-2H3", "smiles": "C(NCCCN(C)C)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 2124019, "pref_name": "FLUOROMETHOLONE", "inchikey": "FAOZLTXFLGPHNG-KNAQIMQKSA-N", "inchi": "InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"}, {"compound_id": 3216704, "pref_name": "PROPIZEPINE", "inchikey": "YFLBETLXDPBWTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19)", "smiles": "CC(CN1C2=CC=CC=C2NC3=C(C1=O)C=CC=N3)N(C)C"}, {"compound_id": 3215210, "pref_name": "17-HYDROXY-6A-(TRIFLUOROMETHYL)PREGN-4-ENE-3,20-DIONE 17-ACETATE", "inchikey": "MXZYUFNILISKBC-WXLIAARGSA-N", "inchi": "InChI=1/C24H31F3O4/c1-13(28)23(31-14(2)29)10-7-18-16-12-20(24(25,26)27)19-11-15(30)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3", "smiles": "O=C(OC1(C(=O)C)CCC2C3CC(C4=CC(=O)CCC4(C)C3CCC21C)C(F)(F)F)C"}, {"compound_id": 3216021, "pref_name": "1,3,4-THIADIAZOL-2-AMINE, 5-(1,1-DIMETHYLETHYL)-", "inchikey": "ICXDPEFCLDSXLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h1-3H3,(H2,7,9)", "smiles": "CC(C)(C)c1nnc(N)s1"}, {"compound_id": 3122869, "pref_name": "ABEQUOLIXRON", "inchikey": "ZLJZDYOBXVOTSA-XMMPIXPASA-N", "inchi": "InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1", "smiles": "C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1"}, {"compound_id": 3233252, "pref_name": "BENZENESULFONAMIDE, 2-AMINO-N-DECYL-", "inchikey": "ANEIGMLCYCZUCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28N2O2S/c1-2-3-4-5-6-7-8-11-14-18-21(19,20)16-13-10-9-12-15(16)17/h9-10,12-13,18H,2-8,11,14,17H2,1H3", "smiles": "CCCCCCCCCCNS(=O)(=O)c1ccccc1N"}, {"compound_id": 3232563, "pref_name": "(3,4-DIHYDROXYPHENYL) 2-PYRIDYL KETONE HYDROBROMIDE", "inchikey": "KTDLKYUKPICNPE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9NO3.BrH/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9;/h1-7,14-15H;1H", "smiles": "Br.O=C(C1=NC=CC=C1)C2=CC=C(O)C(O)=C2"}, {"compound_id": 3224240, "pref_name": "L-ALPHA-GLUTAMYLTRYPTAMINE", "inchikey": "DHIJTFPJLRKXJS-JHJMLUEUSA-N", "inchi": "InChI=1S/C15H19N3O3/c16-11(5-6-14(19)20)15(21)12(17)7-9-8-18-13-4-2-1-3-10(9)13/h1-4,8,11-12,18H,5-7,16-17H2,(H,19,20)/t11-,12?/m1/s1", "smiles": "N[C@H](CCC(O)=O)C(=O)C(N)Cc1c[nH]c2ccccc12"}, {"compound_id": 3429732, "pref_name": "GALUTEOLIN", "inchikey": "PEFNSGRTCBGNAN-QNDFHXLGSA-N", "inchi": "InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3431293, "pref_name": "GLAUCARUBINONE", "inchikey": "WRBGCYVAJRRQKP-STDAJNJZSA-N", "inchi": "InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-12,14-18,20,27-28,31-32H,6,8-9H2,1-5H3/t11-,12+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1", "smiles": "CC[C@](C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O"}, {"compound_id": 3240040, "pref_name": "TETRAPENTYLTHIOPEROXYDICARBAMIC ACID", "inchikey": "HDKVJYLPNIUCJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H44N2S4/c1-5-9-13-17-23(18-14-10-6-2)21(25)27-28-22(26)24(19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3", "smiles": "S=C(SSC(=S)N(CCCCC)CCCCC)N(CCCCC)CCCCC"}, {"compound_id": 2323630, "pref_name": "MOMELOTINIB", "inchikey": "ZVHNDZWQTBEVRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)", "smiles": "N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1"}, {"compound_id": 3433254, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((2-ISOPROPOXYTHIAZOL-5-YL)METHYLAMINO)-4-METHYLPENT-2-ENOATE", "inchikey": "CIQJJDGAJCAGAV-NXVVXOECSA-N", "inchi": "InChI=1S/C18H27N3O4S/c1-6-23-7-8-24-17(22)15(9-19)16(12(2)3)20-10-14-11-21-18(26-14)25-13(4)5/h11-13,20H,6-8,10H2,1-5H3/b16-15-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cnc(OC(C)C)s1)\\C(C)C)\\C#N"}, {"compound_id": 3235006, "pref_name": "LIREXAPRIDE", "inchikey": "PPVTTWPBNHFCAJ-XMSQKQJNSA-N", "inchi": "InChI=1S/C24H36ClN3O2/c1-16-8-10-28(11-9-16)14-18-4-2-3-5-22(18)27-24(29)19-12-20(25)21(26)13-23(19)30-15-17-6-7-17/h12-13,16-18,22H,2-11,14-15,26H2,1H3,(H,27,29)/t18-,22-/m1/s1", "smiles": "CC1CCN(CC1)C[C@H]2CCCC[C@H]2NC(=O)c3cc(Cl)c(N)cc3OCC4CC4"}, {"compound_id": 3207664, "pref_name": "ETHYLENE GLYCOL BIS(TRICHLOROACETATE)", "inchikey": "SSDZRWBPFCFZGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl6O4/c7-5(8,9)3(13)15-1-2-16-4(14)6(10,11)12/h1-2H2", "smiles": "ClC(Cl)(Cl)C(=O)OCCOC(=O)C(Cl)(Cl)Cl"}, {"compound_id": 3454943, "pref_name": "(E)-2-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETAMIDE", "inchikey": "RAVZLEBNRHEGFV-LVZFUZTISA-N", "inchi": "InChI=1S/C18H20N2O3/c1-12-8-9-13(2)16(10-12)23-11-14-6-4-5-7-15(14)17(18(19)21)20-22-3/h4-10H,11H2,1-3H3,(H2,19,21)/b20-17+", "smiles": "CO\\N=C(\\C(=O)N)/c1ccccc1COc2cc(C)ccc2C"}, {"compound_id": 3459231, "pref_name": "(7-(4-METHOXYPHENYL)-5-PHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-HYDRAZINE", "inchikey": "DQOHQIHEAVWGFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N5O/c1-25-15-9-7-14(8-10-15)24-11-16(13-5-3-2-4-6-13)17-18(23-20)21-12-22-19(17)24/h2-12,17,19H,20H2,1H3,(H,21,22,23)", "smiles": "COc1ccc(cc1)N2C=C(C3C2N=CN=C3NN)c4ccccc4"}, {"compound_id": 3194428, "pref_name": "2-METHYLCITRIC ACID", "inchikey": "YNOXCRMFGMSKIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)", "smiles": "CC(C(O)=O)C(O)(CC(O)=O)C(O)=O"}, {"compound_id": 3439475, "pref_name": "5-(3-CHLORO-2-OXO-4-PHENYLAZETIDIN-1-YLAMINO)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "FLRZGHVADGJKMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN4O4/c14-7-9(6-4-2-1-3-5-6)18(12(7)21)17-8-10(19)15-13(22)16-11(8)20/h1-5,7-9,17H,(H2,15,16,19,20,22)", "smiles": "ClC1C(N(NC2C(=O)NC(=O)NC2=O)C1=O)c3ccccc3"}, {"compound_id": 3433301, "pref_name": "(Z)-3-BENZYL-5-(2,5-DIMETHOXYBENZYLIDENE)FURAN-2(5H)-ONE", "inchikey": "CDHLGDYYUMEABO-PDGQHHTCSA-N", "inchi": "InChI=1S/C20H18O4/c1-22-17-8-9-19(23-2)15(11-17)12-18-13-16(20(21)24-18)10-14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3/b18-12-", "smiles": "COc1ccc(OC)c(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)c1"}, {"compound_id": 2125121, "pref_name": "RAMELTEON", "inchikey": "YLXDSYKOBKBWJQ-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1", "smiles": "CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3"}, {"compound_id": 3254843, "pref_name": "N-BENZYL-N-HYDROXY-1-PHENYLMETHANAMINE", "inchikey": "GXELTROTKVKZBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2", "smiles": "ON(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3439667, "pref_name": "5-{1-[2-(4-BROMO-PHENYL)-2-OXO-ETHYL]-2-PHENYL-1HINDOL-3-YLMETHYLENE}-PYRIMIDINE-2,4,6-TRIONE", "inchikey": "JCDVKZPWSKXUHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18BrN3O4/c28-18-12-10-16(11-13-18)23(32)15-31-22-9-5-4-8-19(22)20(24(31)17-6-2-1-3-7-17)14-21-25(33)29-27(35)30-26(21)34/h1-14H,15H2,(H2,29,30,33,34,35)", "smiles": "Brc1ccc(cc1)C(=O)Cn2c(c(C=C3C(=O)NC(=O)NC3=O)c4ccccc24)c5ccccc5"}, {"compound_id": 3433959, "pref_name": "1-PHENYL-3-METHYL-5-(4-METHOXYPHENYLTHIO)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-5-YLMETHYL)ETHER", "inchikey": "UOYZIWPXFMDPBL-JFLMPSFJSA-N", "inchi": "InChI=1S/C24H21ClN4O2S/c1-17-22(15-27-31-16-18-8-13-23(25)26-14-18)24(29(28-17)19-6-4-3-5-7-19)32-21-11-9-20(30-2)10-12-21/h3-15H,16H2,1-2H3/b27-15+", "smiles": "COc1ccc(Sc2c(\\C=N\\OCc3ccc(Cl)nc3)c(C)nn2c4ccccc4)cc1"}, {"compound_id": 2124363, "pref_name": "IPRATROPIUM BROMIDE", "inchikey": "KEWHKYJURDBRMN-XSAPEOHZSA-M", "inchi": "InChI=1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18+,19?,21?;;", "smiles": "CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O.[Br-]"}, {"compound_id": 3431992, "pref_name": "N4,N5-BIS(2-METHOXYETHYL)-3-(PHENYLTHIOMETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "ZNWUTYZTVJUHSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O5S/c1-24-10-8-19-17(22)15-14(12-27-13-6-4-3-5-7-13)21-26-16(15)18(23)20-9-11-25-2/h3-7H,8-12H2,1-2H3,(H,19,22)(H,20,23)", "smiles": "COCCNC(=O)c1onc(CSc2ccccc2)c1C(=O)NCCOC"}, {"compound_id": 3445703, "pref_name": "N'-[4-(1,3-BENZODIOXOL-5-YLOXY)BENZYLIDENE]-2-(1,3-BENZOTHIAZOL-2-YLSULFANYL)ACETO HYDRAZIDE", "inchikey": "LNNNEKBWFJNFBD-WYMPLXKRSA-N", "inchi": "InChI=1S/C23H17N3O4S2/c27-22(13-31-23-25-18-3-1-2-4-21(18)32-23)26-24-12-15-5-7-16(8-6-15)30-17-9-10-19-20(11-17)29-14-28-19/h1-12H,13-14H2,(H,26,27)/b24-12+", "smiles": "O=C(CSc1nc2ccccc2s1)N\\N=C\\c3ccc(Oc4ccc5OCOc5c4)cc3"}, {"compound_id": 3221283, "pref_name": "(HYDROXYETHYL)UREA", "inchikey": "CLAHOZSYMRNIPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O2/c4-3(7)5-1-2-6/h6H,1-2H2,(H3,4,5,7)", "smiles": "NC(=O)NCCO"}, {"compound_id": 3248337, "pref_name": "12-KETOLITHOCHOLIC ACID", "inchikey": "CVNYHSDFZXHMMJ-VPUMZWJWSA-N", "inchi": "InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C"}, {"compound_id": 3250148, "pref_name": "ALLYL 4-CHLORO-2-(ALLYLOXY)BENZOATE", "inchikey": "GJCTZTYNZHADNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClO3/c1-3-7-16-12-9-10(14)5-6-11(12)13(15)17-8-4-2/h3-6,9H,1-2,7-8H2", "smiles": "Clc1cc(OCC=C)c(cc1)C(=O)OCC=C"}, {"compound_id": 2128734, "pref_name": "ZOLIFLODACIN", "inchikey": "ZSWMIFNWDQEXDT-ZESJGQACSA-N", "inchi": "InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9+,10-,16+/m0/s1", "smiles": "C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1"}, {"compound_id": 3256779, "pref_name": "METHANOL, (PHENYLMETHOXY)-", "inchikey": "PETXWIMJICIQTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2", "smiles": "OCOCc1ccccc1"}, {"compound_id": 3448511, "pref_name": "FURAN-2-YL DIPIPERIDIN-1-YLPHOSPHINATE", "inchikey": "SCYZPCYPRAMRAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N2O3P/c17-20(15-9-3-1-4-10-15,16-11-5-2-6-12-16)19-14-8-7-13-18-14/h7-8,13H,1-6,9-12H2", "smiles": "O=P(Oc1occc1)(N2CCCCC2)N3CCCCC3"}, {"compound_id": 2123731, "pref_name": "DOBUTAMINE HYDROCHLORIDE", "inchikey": "BQKADKWNRWCIJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H", "smiles": "CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl"}, {"compound_id": 3202307, "pref_name": "TRIBUTYLHEPTYLAMMONIUM BROMIDE", "inchikey": "CMFMTXJHXCLMMS-UHFFFAOYSA-M", "inchi": "InChI=1/C19H42N.BrH/c1-5-9-13-14-15-19-20(16-10-6-2,17-11-7-3)18-12-8-4;/h5-19H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].CCCCCCC[N+](CCCC)(CCCC)CCCC"}, {"compound_id": 3432326, "pref_name": "EDIFENPHOS", "inchikey": "AWZOLILCOUMRDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3", "smiles": "CCOP(=O)(Sc1ccccc1)Sc2ccccc2"}, {"compound_id": 3213508, "pref_name": "EHAMC", "inchikey": "VMNKFSGMVYPKAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO3/c1-2-13-7-8-5-12(15)16-11-6-9(14)3-4-10(8)11/h3-6,13-14H,2,7H2,1H3", "smiles": "CCNCc1cc(=O)oc2cc(ccc12)O"}, {"compound_id": 3247295, "pref_name": "GLDA", "inchikey": "VCVKIIDXVWEWSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)", "smiles": "C(CC(=O)O)C(C(=O)O)N(CC(=O)O)CC(=O)O"}, {"compound_id": 3260293, "pref_name": "5-THIAZOLECARBOXAMIDE", "inchikey": "GGNIKGLUPSHSBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2OS/c5-4(7)3-1-6-2-8-3/h1-2H,(H2,5,7)", "smiles": "NC(=O)c1cncs1"}, {"compound_id": 3227751, "pref_name": "2-[(2,6-DIMETHYL-3-HYDROXYPHENYL)(METHOXYACETYL)AMINO]PROPIONIC ACID METHYL ESTER", "inchikey": "SKNRMURHENGAJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO5/c1-9-6-7-12(17)10(2)14(9)16(13(18)8-20-4)11(3)15(19)21-5/h6-7,11,17H,8H2,1-5H3", "smiles": "Cc1ccc(c(C)c1N(C(C)C(=O)OC)C(=O)COC)O"}, {"compound_id": 3215318, "pref_name": "3,3'-BIPYRIDINE", "inchikey": "OFDVABAUFQJWEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H", "smiles": "N1=CC=CC(=C1)C=2C=NC=CC2"}, {"compound_id": 3215492, "pref_name": "HEXADECYL 1-[4-(DIETHYLAMINO)-2-ETHOXYPHENYL]-1-(1-ETHYL-2-METHYL-1H-INDOL-3-YL)-1,3-DIHYDRO-3-OXOISOBENZOFURAN-5-CARBOXYLATE", "inchikey": "FUFPPSDQHUWJRG-UHFFFAOYSA-N", "inchi": "InChI=1/C48H66N2O5/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-26-33-54-46(51)37-29-31-41-40(34-37)47(52)55-48(41,45-36(6)50(10-4)43-28-25-24-27-39(43)45)42-32-30-38(49(8-2)9-3)35-44(42)53-11-5/h24-25,27-32,34-35H,7-23,26,33H2,1-6H3", "smiles": "O=C(OCCCCCCCCCCCCCCCC)C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3OCC)N(CC)CC)C=4C=5C=CC=CC5N(C4C)CC"}, {"compound_id": 3250212, "pref_name": "PENTFLOUROETHANE-D", "inchikey": "GTLACDSXYULKMZ-MICDWDOJSA-N", "inchi": "InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H/i1D", "smiles": "[2H]C(F)(F)C(F)(F)F"}, {"compound_id": 3207281, "pref_name": "AMMONIUM MYRETH SULFATE", "inchikey": "HANWHVWXFQSQGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O.H3N.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;1-5(2,3)4/h3-28H2,1-2H3;1H3;(H2,1,2,3,4)/p-1", "smiles": "[NH4+].CCCCCCCCCCCCCCOCCCCCCCCCCCCCC.[O-][S]([O-])(=O)=O"}, {"compound_id": 3429980, "pref_name": "1-[2-(3-METHOXY-PHENYL)-ETHYL]-3-THIAZOL-2-YL-THIOUREA ", "inchikey": "TXUPZNCSUKFSFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3OS2/c1-17-11-4-2-3-10(9-11)5-6-14-12(18)16-13-15-7-8-19-13/h2-4,7-9H,5-6H2,1H3,(H2,14,15,16,18)", "smiles": "COc1cccc(CCNC(=S)Nc2nccs2)c1"}, {"compound_id": 3446094, "pref_name": "3-(4-METHOXYPHENYL)-1-(THIOPHEN-2-YL)PROP-2-EN-1-ONE", "inchikey": "VMWUXSVSQGMOLS-RMKNXTFCSA-N", "inchi": "InChI=1S/C14H12O2S/c1-16-12-7-4-11(5-8-12)6-9-13(15)14-3-2-10-17-14/h2-10H,1H3/b9-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccs2)cc1"}, {"compound_id": 3431969, "pref_name": "SID14736718 ", "inchikey": "ATVMRJLVVKGFSV-FNORWQNLSA-N", "inchi": "InChI=1S/C15H15NO3/c1-18-14-8-6-11(10-15(14)19-2)5-7-13(17)12-4-3-9-16-12/h3-10,16H,1-2H3/b7-5+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc[nH]2)cc1OC"}, {"compound_id": 3242417, "pref_name": "IMMUNOMYCIN", "inchikey": "ZDQSOHOQTUFQEM-NURRSENYSA-N", "inchi": "InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1", "smiles": "CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)C"}, {"compound_id": 3455814, "pref_name": "(S)-4-ISOPROPYL-2-(2-ISOPROPYL-5-METHYL-PHENOXY)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "NVQTYYUOPRKBJX-MJTSIZKDSA-N", "inchi": "InChI=1S/C15H24NO2PS/c1-10(2)13-7-6-12(5)8-15(13)18-19(20)16-14(9-17-19)11(3)4/h6-8,10-11,14H,9H2,1-5H3,(H,16,20)/t14-,19?/m1/s1", "smiles": "CC(C)[C@H]1COP(=S)(N1)Oc2cc(C)ccc2C(C)C"}, {"compound_id": 3438601, "pref_name": "8-((8-(5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOXY)OCTYL)OXY)-2-METHYLQUINOLINE", "inchikey": "AQQDNNPTBFYVMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30Cl3NO3/c1-21-11-12-22-9-8-10-28(30(22)34-21)35-17-6-4-2-3-5-7-18-36-29-20-24(32)14-16-27(29)37-26-15-13-23(31)19-25(26)33/h8-16,19-20H,2-7,17-18H2,1H3", "smiles": "Cc1ccc2cccc(OCCCCCCCCOc3cc(Cl)ccc3Oc4ccc(Cl)cc4Cl)c2n1"}, {"compound_id": 3252857, "pref_name": "O-THYMOTIC ACID", "inchikey": "FNWNGQGTFICQJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-6(2)8-5-4-7(3)9(10(8)12)11(13)14/h4-6,12H,1-3H3,(H,13,14)", "smiles": "CC(C)c1ccc(C)c(C(O)=O)c1O"}, {"compound_id": 3436816, "pref_name": "2-(5-HYDROXY-7,8-DIMETHOXY-4-OXO-4H-CHROMEN-2-YL)PHENYL ACETATE", "inchikey": "YHAOIBQNQISMJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O7/c1-10(20)25-14-7-5-4-6-11(14)15-8-12(21)17-13(22)9-16(23-2)18(24-3)19(17)26-15/h4-9,22H,1-3H3", "smiles": "COc1cc(O)c2C(=O)C=C(Oc2c1OC)c3ccccc3OC(=O)C"}, {"compound_id": 3230546, "pref_name": "(Z,Z)-TETRADECA-9,11-DIENYL ACETATE", "inchikey": "RFEQLTBBKNKGGJ-RZSVFLSASA-N", "inchi": "InChI=1/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-7H,3,8-15H2,1-2H3", "smiles": "CCC=C/C=CCCCCCCCCOC(=O)C"}, {"compound_id": 3222561, "pref_name": "BRASSICASTEROL", "inchikey": "OILXMJHPFNGGTO-ZAUYPBDWSA-N", "inchi": "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1", "smiles": "CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3235990, "pref_name": "METHYL CUMYL ETHER", "inchikey": "MRFQFQYRTNGOCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-10(2,11-3)9-7-5-4-6-8-9/h4-8H,1-3H3", "smiles": "COC(C)(C)c1ccccc1"}, {"compound_id": 3260780, "pref_name": "ALANYCARB", "inchikey": "GMAUQNJOSOMMHI-JXAWBTAJSA-N", "inchi": "InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-", "smiles": "O=C(OCC)CCN(SN(C(=O)ON=C(/SC)C)C)Cc1ccccc1"}, {"compound_id": 3247724, "pref_name": "1,3-DIBROMO-5,5-DIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "YHELUCUIFBBFGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Br2N2O2/c16-18-13(20)15(19(17)14(18)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "BrN1C(=O)N(Br)C(C1=O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3206328, "pref_name": "ASPARTOCIN", "inchikey": "VIFAMMRBZBWEID-JOHMJIRDSA-N", "inchi": "InChI=1S/C42H64N12O12S2/c1-5-21(4)34-41(65)51-28(16-32(45)57)37(61)49-27(15-31(44)56)38(62)52-29(19-68-67-18-24(43)35(59)48-26(39(63)53-34)14-22-8-10-23(55)11-9-22)42(66)54-12-6-7-30(54)40(64)50-25(13-20(2)3)36(60)47-17-33(46)58/h8-11,20-21,24-30,34,55H,5-7,12-19,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,64)(H,51,65)(H,52,62)(H,53,63)/t21-,24-,25-,26-,27-,28-,29?,30?,34?/m0/s1", "smiles": "CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSCC(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O"}, {"compound_id": 3202186, "pref_name": "HYDRATROPALDEHYDE", "inchikey": "IQVAERDLDAZARL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3", "smiles": "CC(C=O)c1ccccc1"}, {"compound_id": 2124003, "pref_name": "FLOXURIDINE", "inchikey": "ODKNJVUHOIMIIZ-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F"}, {"compound_id": 3437937, "pref_name": "N-BENZOYL-N'-[(3-TRIFLUOROMETHYL-4-BROMO)PHENYL]THIOUREA", "inchikey": "XXCZOBBDHUWLSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrF3N2OS/c16-12-7-6-10(8-11(12)15(17,18)19)20-14(23)21-13(22)9-4-2-1-3-5-9/h1-8H,(H2,20,21,22,23)", "smiles": "FC(F)(F)c1cc(NC(=S)NC(=O)c2ccccc2)ccc1Br"}, {"compound_id": 3232708, "pref_name": "1,1,2,3,3-PENTAFLUORO-3-[(TRIFLUOROVINYL)OXY]PROPENE", "inchikey": "NKCGXGYJCHOICG-UHFFFAOYSA-N", "inchi": "InChI=1/C5F8O/c6-1(2(7)8)5(12,13)14-4(11)3(9)10", "smiles": "FC(F)=C(F)OC(F)(F)C(F)=C(F)F"}, {"compound_id": 2125918, "pref_name": "BARDOXOLONE METHYL", "inchikey": "WPTTVJLTNAWYAO-KPOXMGGZSA-N", "inchi": "InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1", "smiles": "COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2"}, {"compound_id": 3432146, "pref_name": "N-(4-METHOXYPHENYL)-2-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)ACETAMIDE ", "inchikey": "IVRCYHXRMQLYPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O3S/c1-22-13-6-4-12(5-7-13)18-14(21)10-24-16-20-19-15(23-16)11-3-2-8-17-9-11/h2-9H,10H2,1H3,(H,18,21)", "smiles": "COc1ccc(NC(=O)CSc2oc(nn2)c3cccnc3)cc1"}, {"compound_id": 3459771, "pref_name": "4-METHOXYPHENYL 1-PHENYL-3-(THIOPHEN-3-YL)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "UWGRIZWYLYDUKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O3S/c1-25-17-7-9-18(10-8-17)26-21(24)19-13-23(16-5-3-2-4-6-16)22-20(19)15-11-12-27-14-15/h2-14H,1H3", "smiles": "COc1ccc(OC(=O)c2cn(nc2c3ccsc3)c4ccccc4)cc1"}, {"compound_id": 3249083, "pref_name": "((4,6-DIAMINO-1,3,5-TRIAZIN-2-YL)IMINO)BISMETHANOL", "inchikey": "LTHDXRBQYLHLTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N6O2/c6-3-8-4(7)10-5(9-3)11(1-12)2-13/h12-13H,1-2H2,(H4,6,7,8,9,10)", "smiles": "Nc1nc(nc(N)n1)N(CO)CO"}, {"compound_id": 3229025, "pref_name": "2,2,2-TRIBROMOETHYL CHLOROFORMATE", "inchikey": "CVIJTVPSUNZYMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2Br3ClO2/c4-3(5,6)1-9-2(7)8/h1H2", "smiles": "ClC(=O)OCC(Br)(Br)Br"}, {"compound_id": 3430772, "pref_name": "4-(PYRIDIN-2-YL)-3-(PYRIDIN-2-YLAMINO)-1,2,4-THIADIAZOL-5(4H)-ONE", "inchikey": "BNKSFRMGZVOIEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N5OS/c18-12-17(10-6-2-4-8-14-10)11(16-19-12)15-9-5-1-3-7-13-9/h1-8H,(H,13,15,16)", "smiles": "O=C1SN=C(Nc2ccccn2)N1c3ccccn3"}, {"compound_id": 3238154, "pref_name": "HEXANE, 1,1'-OXYBIS-", "inchikey": "BPIUIOXAFBGMNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCOCCCCCC"}, {"compound_id": 3225883, "pref_name": "N2-[(TERT-BUTOXY)CARBONYL]-L-ASPARAGINE", "inchikey": "FYYSQDHBALBGHX-YFKPBYRVSA-N", "inchi": "InChI=1/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CC(=O)N"}, {"compound_id": 3216385, "pref_name": "ETHYL 4-{[(3-CHLORO-4-METHOXYPHENYL)METHYL]AMINO}-2-(METHYLSULFANYL)PYRIMIDINE-5-CARBOXYLATE", "inchikey": "WLOQDGSMJNYRRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClN3O3S/c1-4-23-15(21)11-9-19-16(24-3)20-14(11)18-8-10-5-6-13(22-2)12(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,18,19,20)", "smiles": "CCOC(=O)c1cnc(SC)nc1NCc1ccc(OC)c(Cl)c1"}, {"compound_id": 3195010, "pref_name": "BUTERIZINE", "inchikey": "WLYWZMQECNKDLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H38N4/c1-3-5-16-30-32-28-23-25(17-18-29(28)35(30)4-2)24-33-19-21-34(22-20-33)31(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,17-18,23,31H,3-5,16,19-22,24H2,1-2H3", "smiles": "CCCCc1nc2cc(CN3CCN(CC3)C(c4ccccc4)c5ccccc5)ccc2n1CC"}, {"compound_id": 2124599, "pref_name": "MESORIDAZINE BESYLATE", "inchikey": "CRJHBCPQHRVYBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2OS2.C6H6O3S/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23;7-10(8,9)6-4-2-1-3-5-6/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-5H,(H,7,8,9)", "smiles": "CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21.O=S(=O)(O)c1ccccc1"}, {"compound_id": 3446730, "pref_name": "5-(1-(3-CHLOROPHENOXY)BUTAN-2-YLOXY)-2-METHYLPYRIDINE", "inchikey": "VLMVWXYSDKRVOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClNO2/c1-3-14(20-16-8-7-12(2)18-10-16)11-19-15-6-4-5-13(17)9-15/h4-10,14H,3,11H2,1-2H3", "smiles": "CCC(COc1cccc(Cl)c1)Oc2ccc(C)nc2"}, {"compound_id": 3444099, "pref_name": "4-(2-CHLOROPHENYL)-N-(3,4-DICHLOROPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "DVHVBKOTRHCVSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl3N3OS/c1-9-15(17(25)23-10-6-7-13(20)14(21)8-10)16(24-18(26)22-9)11-4-2-3-5-12(11)19/h2-8,16H,1H3,(H,23,25)(H2,22,24,26)", "smiles": "CC1=C(C(NC(=S)N1)c2ccccc2Cl)C(=O)Nc3ccc(Cl)c(Cl)c3"}, {"compound_id": 3431366, "pref_name": "SID535939 ", "inchikey": "VEHUVWFSCJHDCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12IN3O2S/c20-13-8-9-15-14(11-13)19(25)23(17(21-15)16-7-4-10-26-16)22-18(24)12-5-2-1-3-6-12/h1-11H,(H,22,24)", "smiles": "Ic1ccc2N=C(N(NC(=O)c3ccccc3)C(=O)c2c1)c4cccs4"}, {"compound_id": 3222538, "pref_name": "ETHANOL, 2-[2-[2-(TRIDECYLOXY)ETHOXY]ETHOXY]-, HYDROGEN SULFATE, SODIUM SALT", "inchikey": "KLYDBHUQNXKACI-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H40O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-14-15-24-16-17-25-18-19-26-27(20,21)22/h2-19H2,1H3,(H,20,21,22)", "smiles": "[Na+].CCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-]"}, {"compound_id": 3454337, "pref_name": "2-CHLORO-N-(3-METHYL-1,3-DIHYDROBENZO[C]THIOPHEN-4-YL)NICOTINAMIDE", "inchikey": "JLOBCZQFIWDRQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2OS/c1-9-13-10(8-20-9)4-2-6-12(13)18-15(19)11-5-3-7-17-14(11)16/h2-7,9H,8H2,1H3,(H,18,19)", "smiles": "CC1SCc2cccc(NC(=O)c3cccnc3Cl)c12"}, {"compound_id": 3451206, "pref_name": "DIETHYL4-(4-(3-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)UREIDO)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "ZVTQFZKPDBSKQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27ClF3N3O5/c1-5-38-24(35)21-14(3)32-15(4)22(25(36)39-6-2)23(21)16-7-10-18(11-8-16)33-26(37)34-20-13-17(27(29,30)31)9-12-19(20)28/h7-13,23,32H,5-6H2,1-4H3,(H2,33,34,37)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(NC(=O)Nc3cc(ccc3Cl)C(F)(F)F)cc2)C(=O)OCC)C"}, {"compound_id": 3234971, "pref_name": "TRANS-TETRAHYDROFURAN-3,4-DIOL", "inchikey": "SSYDTHANSGMJTP-IMJSIDKUSA-N", "inchi": "InChI=1/C4H8O3/c5-3-1-7-2-4(3)6/h3-6H,1-2H2", "smiles": "O[C@H]1COC[C@@H]1O"}, {"compound_id": 3224082, "pref_name": "N-BUTYLUREA", "inchikey": "CNWSQCLBDWYLAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)", "smiles": "CCCCNC(=O)N"}, {"compound_id": 3452188, "pref_name": "4-{4-[3-(4-METHOXY-PHENYL)-ACRYLOYL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "PMFSSQDLBPYZDD-OVCLIPMQSA-N", "inchi": "InChI=1S/C25H19NO4/c1-29-20-13-6-17(7-14-20)8-15-23(27)18-9-11-19(12-10-18)26-22-16-25(28)30-24-5-3-2-4-21(22)24/h2-16,26H,1H3/b15-8+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(NC3=CC(=O)Oc4ccccc34)cc2)cc1"}, {"compound_id": 3237605, "pref_name": "[2-[[4-[(2,6-DIBROMO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL]TRIMETHYLAMMONIUM HYDROGEN SULPHATE", "inchikey": "DNVCRFUNMNNSNG-UHFFFAOYSA-M", "inchi": "InChI=1/C19H24Br2N5O2.H2O4S.H2/c1-5-24(10-11-26(2,3)4)15-8-6-14(7-9-15)22-23-19-17(20)12-16(25(27)28)13-18(19)21;1-5(2,3)4;/h6-9,12-13H,5,10-11H2,1-4H3;(H2,1,2,3,4);1H/q+1;;+1/p-2", "smiles": "[H+].Brc2cc(cc(Br)c2N=Nc1ccc(cc1)N(CC)CC[N+](C)(C)C)[N+]([O-])=O.[O-]S([O-])(=O)=O"}, {"compound_id": 3223494, "pref_name": "2-HYDROXYMETHYATOMOXETINE", "inchikey": "FYSYNTKLUNOCQR-QGZVFWFLSA-N", "inchi": "InChI=1S/C17H21NO2/c1-18-12-11-17(14-7-3-2-4-8-14)20-16-10-6-5-9-15(16)13-19/h2-10,17-19H,11-13H2,1H3/t17-/m1/s1", "smiles": "CNCC[C@H](c1ccccc1)Oc1ccccc1CO"}, {"compound_id": 3245175, "pref_name": "CYANOMETHYL DIMETHYLDITHIOCARBAMATE", "inchikey": "LVCZXSPJNILIPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2S2/c1-7(2)5(8)9-4-3-6/h4H2,1-2H3", "smiles": "CN(C)C(=S)SCC#N"}, {"compound_id": 3203553, "pref_name": "A-[[4-(BENZOTHIAZOL-2-YLAZO)-M-TOLYL]ETHYLAMINO]-M-TOLUENESULPHONIC ACID", "inchikey": "QFZFXWNDIVQIAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H22N4O3S2/c1-3-27(15-17-7-6-8-19(14-17)32(28,29)30)18-11-12-20(16(2)13-18)25-26-23-24-21-9-4-5-10-22(21)31-23/h4-14H,3,15H2,1-2H3,(H,28,29,30)", "smiles": "O=S(=O)(O)C=1C=CC=C(C1)CN(C2=CC=C(N=NC3=NC=4C=CC=CC4S3)C(=C2)C)CC"}, {"compound_id": 3455671, "pref_name": "N-METHOXY-2-OXO-2-(PROP-2-YNYLAMINO)ACETIMIDOYL CYANIDE", "inchikey": "NPWFEINLIVQTLL-UXBLZVDNSA-N", "inchi": "InChI=1S/C7H7N3O2/c1-3-4-9-7(11)6(5-8)10-12-2/h1H,4H2,2H3,(H,9,11)/b10-6+", "smiles": "CO\\N=C(/C#N)\\C(=O)NCC#C"}, {"compound_id": 3242765, "pref_name": "DIBROMOBUTENEDIOL", "inchikey": "QKKSKKMOIOGASY-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6Br2O2/c1-2(5)3(6)4(7)8/h2,7-8H,1H3", "smiles": "BrC(=C(O)O)C(Br)C"}, {"compound_id": 2319534, "pref_name": "CALCIUM OXYBATE", "inchikey": "AZRRVLSHRWGNRS-UHFFFAOYSA-L", "inchi": "InChI=1S/2C4H8O3.Ca/c2*5-3-1-2-4(6)7;/h2*5H,1-3H2,(H,6,7);/q;;+2/p-2", "smiles": "O=C([O-])CCCO.O=C([O-])CCCO.[Ca+2]"}, {"compound_id": 3230079, "pref_name": "5-NITROFURAN-2-ACRYLALDEHYDE", "inchikey": "DXWCZMGIIFEEPU-OWOJBTEDSA-N", "inchi": "InChI=1/C7H5NO4/c9-5-1-2-6-3-4-7(12-6)8(10)11/h1-5H", "smiles": "O=CC=CC=1OC(=CC1)[N+](=O)[O-]"}, {"compound_id": 3441191, "pref_name": "N-METHOXYSUFENYL-N'-TERT-BUTYL-N-4-ETHYLBENZOYL-N'-3,5-DIMETHYLBENZOYLHYDRAZIDE", "inchikey": "WFAFQUCFWBTTBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O3S/c1-8-18-9-11-19(12-10-18)22(27)25(29-28-7)24(23(4,5)6)21(26)20-14-16(2)13-17(3)15-20/h9-15H,8H2,1-7H3", "smiles": "CCc1ccc(cc1)C(=O)N(SOC)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C"}, {"compound_id": 2128054, "pref_name": "RILAPLADIB", "inchikey": "NNBGCSGCRSCFEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3", "smiles": "COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1"}, {"compound_id": 3197733, "pref_name": "6-PHENYL-1,2,4-TRIAZOLO[4,3-B]PYRIDAZIN-8-OL", "inchikey": "LPYBXVBBYFEGEL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H8N4O/c16-10-6-9(8-4-2-1-3-5-8)14-15-7-12-13-11(10)15/h1-7,16H", "smiles": "OC1=CC(=NN2C=NN=C12)C=3C=CC=CC3"}, {"compound_id": 3216939, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 1-METHYL-1,2-ETHANEDIYL ESTER", "inchikey": "UMHYVXGZRGOICM-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H72O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3431257, "pref_name": "3-(2-P-TOLYL-2,3-DIHYDROBENZO[B][1,4]THIAZEPIN-4-YL)PHENOL ", "inchikey": "GFEWCURVFSNXHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NOS/c1-15-9-11-16(12-10-15)22-14-20(17-5-4-6-18(24)13-17)23-19-7-2-3-8-21(19)25-22/h2-13,22,24H,14H2,1H3", "smiles": "Cc1ccc(cc1)C2CC(=Nc3ccccc3S2)c4cccc(O)c4"}, {"compound_id": 3441103, "pref_name": "1-BENZYL-2-(NITROMETHYLENE)IMIDAZOLIDINE", "inchikey": "AMSZBACOVUMMSU-PKNBQFBNSA-N", "inchi": "InChI=1S/C11H13N3O2/c15-14(16)9-11-12-6-7-13(11)8-10-4-2-1-3-5-10/h1-5,9,12H,6-8H2/b11-9+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccccc2"}, {"compound_id": 3240247, "pref_name": "2-BROMO-4-CHLOROPHENOL", "inchikey": "ZIYRDJLAJYTELF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrClO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H", "smiles": "Oc1c(Br)cc(Cl)cc1"}, {"compound_id": 3449398, "pref_name": "7BETA-ISOPROPENYL-10BETA-METHYL-6,8,9-TRIHYDRO-NAPHTHALEN-3-ONE", "inchikey": "HCGLSNXCQRJVMY-RISCZKNCSA-N", "inchi": "InChI=1S/C14H18O/c1-10(2)11-4-6-14(3)7-5-13(15)9-12(14)8-11/h5,7,9,11H,1,4,6,8H2,2-3H3/t11-,14+/m1/s1", "smiles": "CC(=C)[C@@H]1CC[C@@]2(C)C=CC(=O)C=C2C1"}, {"compound_id": 3199732, "pref_name": "3-METHOXYBUTYL CHLOROFORMATE", "inchikey": "NMDUDAGABXHCGU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11ClO3/c1-5(9-2)3-4-10-6(7)8/h5H,3-4H2,1-2H3", "smiles": "O=C(Cl)OCCC(OC)C"}, {"compound_id": 3442274, "pref_name": "4-ALLYL-7-FLUORO-6-(4-OXO-6-PROPYL-4,6-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "PHHVCNAIWGSKBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17FN6O3/c1-3-5-23-9-11-17(21-23)20-22-25(18(11)27)13-8-14-15(7-12(13)19)28-10-16(26)24(14)6-4-2/h4,7-9H,2-3,5-6,10H2,1H3", "smiles": "CCCn1cc2C(=O)N(N=Nc2n1)c3cc4N(CC=C)C(=O)COc4cc3F"}, {"compound_id": 3205895, "pref_name": "ETHYL CHLOROFORMATE", "inchikey": "RIFGWPKJUGCATF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3", "smiles": "CCOC(Cl)=O"}, {"compound_id": 3433981, "pref_name": "2-(4-(DIETHOXYPHOSPHORYLOXY)PHENOXY)-N'-(2-OXOINDOLIN-3-YLIDENE)ACETOHYDRAZONIC(DIETHYL PHOSPHORIC)ANHYDRIDE", "inchikey": "JLBXHAWBCGKUQS-ROMGYVFFSA-N", "inchi": "InChI=1S/C24H31N3O10P2/c1-5-32-38(29,33-6-2)36-19-15-13-18(14-16-19)31-17-22(37-39(30,34-7-3)35-8-4)26-27-23-20-11-9-10-12-21(20)25-24(23)28/h9-16H,5-8,17H2,1-4H3,(H,25,27,28)/b26-22-", "smiles": "CCOP(=O)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\COc3ccc(OP(=O)(OCC)OCC)cc3"}, {"compound_id": 3195065, "pref_name": "3-(4-AMINOPHENOXY)ANILINE", "inchikey": "ZBMISJGHVWNWTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H,13-14H2", "smiles": "Nc1ccc(Oc2cccc(N)c2)cc1"}, {"compound_id": 3451889, "pref_name": "UNDECYLOXYMETHYL-4-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "FZJKRMHZYMEHDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-15-22-17-20-13-11-18(12-14-20)16-19-21;/h11-14,16H,2-10,15,17H2,1H3;1H", "smiles": "[Cl-].CCCCCCCCCCCOC[n+]1ccc(\\C=N\\O)cc1"}, {"compound_id": 2319636, "pref_name": "NIKKOMYCIN", "inchikey": "WWJFFVUVFNBJTN-VHDFTHOZSA-N", "inchi": "InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1", "smiles": "C[C@@H]([C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)c1ccc(O)cn1"}, {"compound_id": 3228644, "pref_name": "DIAZODIPHENYLMETHANE", "inchikey": "ITLHXEGAYQFOHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "[N-]=[N+]=C(c1ccccc1)c1ccccc1"}, {"compound_id": 3430364, "pref_name": "6-CHLORO-2-(4-(METHYLSULFONYL)PHENYL)-N-(THIOPHEN-2-YLMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "VJSUVBDXOLXRDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O2S2/c1-24(21,22)13-6-4-11(5-7-13)16-19-14(17)9-15(20-16)18-10-12-3-2-8-23-12/h2-9H,10H2,1H3,(H,18,19,20)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(Cl)cc(NCc3cccs3)n2"}, {"compound_id": 3255238, "pref_name": "BENZOIC ACID, 3-AMINO-, METHYL ESTER", "inchikey": "VZDNXXPBYLGWOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3", "smiles": "COC(=O)C1=CC(=CC=C1)N"}, {"compound_id": 3228000, "pref_name": "1-(ETHOXYMETHYL)-2-METHOXYBENZENE", "inchikey": "DEYIKSBEIOIJCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-12-8-9-6-4-5-7-10(9)11-2/h4-7H,3,8H2,1-2H3", "smiles": "CCOCc1ccccc1OC"}, {"compound_id": 3212351, "pref_name": "3-METHYL-3-PHENYLPIPERIDINE", "inchikey": "JMPNCLOLPRVYKK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17N/c1-12(8-5-9-13-10-12)11-6-3-2-4-7-11/h2-4,6-7,13H,5,8-10H2,1H3", "smiles": "C=1C=CC(=CC1)C2(C)CNCCC2"}, {"compound_id": 3259679, "pref_name": "N,N,N',N'-TETRAPHENYLMETHYLENEDIAMINE", "inchikey": "YKYJSUGMSFMGHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N2/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2", "smiles": "C(N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1"}, {"compound_id": 3220322, "pref_name": "(2S,3S,4S,5R)-6-(4-AMINO-3,5-DIMETHYLPHENOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "AWRXPBKJZCAGIZ-ZAOAHOKWSA-N", "inchi": "InChI=1S/C14H19NO7/c1-5-3-7(4-6(2)8(5)15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h3-4,9-12,14,16-18H,15H2,1-2H3,(H,19,20)/t9-,10-,11+,12-,14?/m0/s1", "smiles": "Cc1cc(cc(C)c1N)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3246653, "pref_name": "2,3-DIBROMO-1,4-DICHLOROBUT-2-ENE", "inchikey": "HQBBIQIXNMQZMP-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4Br2Cl2/c5-3(1-7)4(6)2-8/h1-2H2", "smiles": "ClCC(Br)=C(Br)CCl"}, {"compound_id": 3256120, "pref_name": "4-[[4-[[(4,6-DIMETHYL-2-PYRIMIDINYL)AMINO]SULPHONYL]PHENYL]AMINO]-4-OXOISOCROTONIC ACID", "inchikey": "BUGYDSJZQNENIV-FPLPWBNLSA-N", "inchi": "InChI=1/C16H16N4O5S/c1-10-9-11(2)18-16(17-10)20-26(24,25)13-5-3-12(4-6-13)19-14(21)7-8-15(22)23/h3-9H,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)", "smiles": "O=C(O)C=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC=2N=C(C=C(N2)C)C"}, {"compound_id": 3246023, "pref_name": "ETHYL 1,6-DIHYDRO-2-METHOXY-6-OXOPYRIMIDINE-5-CARBOXYLATE", "inchikey": "RJPMHGXYDBJTGU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N2O4/c1-3-14-7(12)5-4-9-8(13-2)10-6(5)11/h4H,3H2,1-2H3,(H,9,10,11)", "smiles": "O=C(OCC)C1=CN=C(OC)NC1=O"}, {"compound_id": 3435212, "pref_name": "(5-(4-CHLORO-2-(METHOXYCARBAMOYL)-6-METHYLPHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOL-3-YL)METHYL ACETATE", "inchikey": "AQWVXYDIXCEHPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl2N5O5/c1-11-7-13(22)8-15(20(30)27-32-3)18(11)25-21(31)17-9-14(10-33-12(2)29)26-28(17)19-16(23)5-4-6-24-19/h4-9H,10H2,1-3H3,(H,25,31)(H,27,30)", "smiles": "CONC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(COC(=O)C)nn2c3ncccc3Cl"}, {"compound_id": 3437028, "pref_name": "7-HYDROXY-2-(2-HYDROXY-4-METHOXYPHENYL)-5-METHOXY-8-(5-METHYL-2-(PROP-1-EN-2-YL)HEX-4-ENYL)CHROMAN-4-ONE", "inchikey": "WGYZIUPQEBQQND-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-22(29)13-25(32-6)26-23(30)14-24(33-27(20)26)19-10-9-18(31-5)12-21(19)28/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3", "smiles": "COc1ccc(C2CC(=O)c3c(OC)cc(O)c(CC(CC=C(C)C)C(=C)C)c3O2)c(O)c1"}, {"compound_id": 3449780, "pref_name": "N-ETHYL-4-(4-PHENOXYPHENOXY)BUTAN-1-AMINE", "inchikey": "PKVZYEBWVBEQTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO2/c1-2-19-14-6-7-15-20-16-10-12-18(13-11-16)21-17-8-4-3-5-9-17/h3-5,8-13,19H,2,6-7,14-15H2,1H3", "smiles": "CCNCCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3247737, "pref_name": "1-PROPANONE, 2-METHYL-1-[4-(METHYLTHIO)PHENYL]-", "inchikey": "VYUGBDJOQZSDQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14OS/c1-8(2)11(12)9-4-6-10(13-3)7-5-9/h4-8H,1-3H3", "smiles": "CSc1ccc(cc1)C(=O)C(C)C"}, {"compound_id": 3239587, "pref_name": "BIS(4-METHOXYPHENYL)(4-NITROPHENYL)PHENYLPHOSPHONIUM BROMIDE", "inchikey": "LKCOJLWPZUUBET-UHFFFAOYSA-M", "inchi": "InChI=1/C26H23NO4P.BrH/c1-30-21-10-16-25(17-11-21)32(23-6-4-3-5-7-23,26-18-12-22(31-2)13-19-26)24-14-8-20(9-15-24)27(28)29;/h3-19H,1-2H3;1H/q+1;/p-1", "smiles": "[Br-].O=[N+]([O-])C1=CC=C(C=C1)[P+](C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4"}, {"compound_id": 3194839, "pref_name": "ISOCORYPALMINE (TETRAHYDROCOLUMBAMINE)", "inchikey": "KDFKJOFJHSVROC-INIZCTEOSA-N", "smiles": "COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC"}, {"compound_id": 3454743, "pref_name": "1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID", "inchikey": "QRWZFUBHOQWUGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)8(2)7-4/h3H,1-2H3,(H,9,10)", "smiles": "Cc1cc(C(=O)O)n(C)n1"}, {"compound_id": 3194561, "pref_name": "FLURTAMONE", "inchikey": "NYRMIJKDBAQCHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3", "smiles": "CNC1=C(C(=O)C(O1)c1ccccc1)c1cccc(c1)C(F)(F)F"}, {"compound_id": 3428968, "pref_name": "2-FLUORO-9-PENTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE ", "inchikey": "AMPGDSDTNDWPBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26FN5O3/c1-5-6-7-8-26-15(23-16-18(22)24-20(21)25-19(16)26)11-12-9-13(27-2)17(29-4)14(10-12)28-3/h9-10H,5-8,11H2,1-4H3,(H2,22,24,25)", "smiles": "CCCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)nc(F)nc13"}, {"compound_id": 3460745, "pref_name": "N-[3-CHLORO-2-(3,4-DIMETHOXYPHENYL)-4-OXOAZETIDIN-1-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "BEGWSRVEYUNMMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24ClN3O6S2/c1-30-13-9-8-11(10-14(13)31-2)18-17(22)21(27)25(18)23-19(26)16-12-6-4-5-7-15(12)32-20(16)24-33(3,28)29/h8-10,17-18,24H,4-7H2,1-3H3,(H,23,26)", "smiles": "COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)c3c4CCCCc4sc3NS(=O)(=O)C"}, {"compound_id": 3228697, "pref_name": "ETHANOL, 2,2'-HYDRAZONOBIS-", "inchikey": "MVPRCWFLPDNGNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2O2/c5-6(1-3-7)2-4-8/h7-8H,1-5H2", "smiles": "NN(CCO)CCO"}, {"compound_id": 2122944, "pref_name": "AMCINONIDE", "inchikey": "ILKJAFIWWBXGDU-MOGDOJJUSA-N", "inchi": "InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C"}, {"compound_id": 3261750, "pref_name": "2-(3-METHOXYPHENYL)-5-(2-NAPHTHYL)-1,3,4-OXADIAZOLE", "inchikey": "SKSQMTDHWXDWFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N2O2/c1-22-17-8-4-7-15(12-17)18-20-21-19(23-18)16-10-9-13-5-2-3-6-14(13)11-16/h2-12H,1H3", "smiles": "COc1cccc(c1)c1nnc(o1)c1ccc2ccccc2c1"}, {"compound_id": 3238611, "pref_name": "4-[[4-(DIETHYLAMINO)-2-METHYLPHENYL]IMINO]NAPHTHALEN-1(4H)-ONE", "inchikey": "BJKWNGBNEAYVDW-UHFFFAOYSA-N", "inchi": "InChI=1/C21H22N2O/c1-4-23(5-2)16-10-11-19(15(3)14-16)22-20-12-13-21(24)18-9-7-6-8-17(18)20/h6-14H,4-5H2,1-3H3", "smiles": "O=C1C=CC(=NC2=CC=C(C=C2C)N(CC)CC)C=3C=CC=CC13"}, {"compound_id": 3197436, "pref_name": "BENZENEACETIC ACID, .ALPHA.-OXO-, ETHYL ESTER", "inchikey": "QKLCQKPAECHXCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3", "smiles": "CCOC(=O)C(=O)c1ccccc1"}, {"compound_id": 3224154, "pref_name": "1-FLUORO-4-PHENOXYBENZENE", "inchikey": "AODSTUBSNYVSSL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9FO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H", "smiles": "FC1=CC=C(OC=2C=CC=CC2)C=C1"}, {"compound_id": 3460283, "pref_name": "5-(2-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE", "inchikey": "MRGKIYOXZKSZPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4O2S/c1-25-19-5-3-2-4-18(19)24-10-8-23(9-11-24)12-13-26-15-6-7-16-17(14-15)22-20(27)21-16/h2-7,14H,8-13H2,1H3,(H2,21,22,27)", "smiles": "COc1ccccc1N2CCN(CCOc3ccc4NC(=S)Nc4c3)CC2"}, {"compound_id": 3212761, "pref_name": "6-METHYL-1,2,3,4-TETRAHYDROQUINOLINE", "inchikey": "XOKMRXSMOHCNIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h4-5,7,11H,2-3,6H2,1H3", "smiles": "Cc1ccc2NCCCc2c1"}, {"compound_id": 3200718, "pref_name": "4-HYDROXY-7-METHYL-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID", "inchikey": "OEQLRNPJISMKHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O3/c1-5-2-3-6-8(13)7(10(14)15)4-11-9(6)12-5/h2-4,7H,1H3,(H,14,15)", "smiles": "Cc1ccc2C(=O)C(=CNc2n1)C(O)=O"}, {"compound_id": 2124442, "pref_name": "LATANOPROSTENE BUNOD", "inchikey": "LOVMMUBRQUFEAH-UIEAZXIASA-N", "inchi": "InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1", "smiles": "O=C(CCC/C=C\\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]"}, {"compound_id": 3433391, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 4-FLUOROBENZOATE", "inchikey": "UDCIRLOQIPLXMG-QQUXRVCJSA-N", "inchi": "InChI=1S/C48H65FO12/c1-9-26(2)42-29(5)19-20-47(61-42)24-36-22-35(60-47)18-13-28(4)41(58-39-23-38(54-8)43(31(7)56-39)59-45(51)32-14-16-34(49)17-15-32)27(3)11-10-12-33-25-55-44-40(50)30(6)21-37(46(52)57-36)48(33,44)53/h10-17,21,26-27,29,31,35-44,50,53H,9,18-20,22-25H2,1-8H3/b11-10+,28-13+,33-12+/t26?,27-,29-,31-,35+,36-,37-,38-,39-,40+,41-,42+,43-,44+,47+,48+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)c5ccc(F)cc5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3204150, "pref_name": "ACETAMIDE, N-(4-HYDROXY[1,1'-BIPHENYL]-3-YL)-", "inchikey": "ODBZGVNPNRYIIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c1-10(16)15-13-9-12(7-8-14(13)17)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,15,16)", "smiles": "CC(=O)Nc1cc(ccc1O)c1ccccc1"}, {"compound_id": 3208890, "pref_name": "(10Z)-14-ETHYL-7,12,13-TRIHYDROXY-4-(5-HYDROXY-4-METHOXY-4,6-DIMETHYLOXAN-2-YL)OXY-6-[3-HYDROXY-6-METHYL-4-(METHYLAMINO)OXAN-2-YL]OXY-10-(2-METHOXYETHOXYMETHOXYIMINO)-3,5,7,9,11,13-HEXAMETHYL-OXACYCLOTETRADECAN-2-ONE", "inchikey": "HVLDACGFXJHOFG-OJZPPULMSA-N", "inchi": "InChI=1S/C40H74N2O15/c1-14-28-40(10,48)33(44)23(4)30(42-52-20-51-16-15-49-12)21(2)18-38(8,47)35(57-37-31(43)27(41-11)17-22(3)53-37)24(5)32(25(6)36(46)55-28)56-29-19-39(9,50-13)34(45)26(7)54-29/h21-29,31-35,37,41,43-45,47-48H,14-20H2,1-13H3/b42-30+", "smiles": "CCC1C(C)(C(C(C)/C(=N/OCOCCOC)/C(C)CC(C)(C(C(C)C(C(C)C(=O)O1)OC1CC(C)(C(C(C)O1)O)OC)OC1C(C(CC(C)O1)NC)O)O)O)O"}, {"compound_id": 3252517, "pref_name": "3-[(4-METHOXYPHENYL)METHYLENE]PHTHALIDE", "inchikey": "XBPLURLJIACOAL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12O3/c1-18-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(17)19-15/h2-10H,1H3", "smiles": "O=C1OC(=CC2=CC=C(OC)C=C2)C=3C=CC=CC13"}, {"compound_id": 3213347, "pref_name": "4-[(4-CHLORO-2-NITROPHENYL)AZO]-4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOXAMIDE", "inchikey": "NIGCSZDGWBXICR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11ClN6O4/c17-9-6-7-11(12(8-9)23(26)27)19-20-14-13(15(18)24)21-22(16(14)25)10-4-2-1-3-5-10/h1-8,14H,(H2,18,24)", "smiles": "O=C(N)C1=NN(C(=O)C1N=NC2=CC=C(Cl)C=C2[N+](=O)[O-])C=3C=CC=CC3"}, {"compound_id": 3231769, "pref_name": "GUANOSINE TRIPHOSPHATE", "inchikey": "XKMLYUALXHKNFT-UUOKFMHZSA-N", "inchi": "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1", "smiles": "C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N"}, {"compound_id": 3229417, "pref_name": "2-(4-DODECYLPHENYL)-1H-INDOLE", "inchikey": "BTFUHFBRQZAJRT-UHFFFAOYSA-N", "inchi": "InChI=1/C26H35N/c1-2-3-4-5-6-7-8-9-10-11-14-22-17-19-23(20-18-22)26-21-24-15-12-13-16-25(24)27-26/h12-13,15-21,27H,2-11,14H2,1H3", "smiles": "C=1C=CC=2NC(=CC2C1)C3=CC=C(C=C3)CCCCCCCCCCCC"}, {"compound_id": 3215879, "pref_name": "4-CHLORO-ALPHA-METHYLSTYRENE", "inchikey": "WQDGTJOEMPEHHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl/c1-7(2)8-3-5-9(10)6-4-8/h3-6H,1H2,2H3", "smiles": "CC(=C)c1ccc(Cl)cc1"}, {"compound_id": 3233763, "pref_name": "2-HYDROXYMETHYLETHYL ISOPROPYL MALEATE", "inchikey": "FVITXPQZIMMIHG-PLNGDYQASA-N", "inchi": "InChI=1/C10H16O5/c1-8(2)15-10(13)5-4-9(12)14-7-3-6-11/h4-5,8,11H,3,6-7H2,1-2H3", "smiles": "O=C(OCCCO)C=CC(=O)OC(C)C"}, {"compound_id": 3241408, "pref_name": "BENZOIC ACID, P-ISOBUTYL-", "inchikey": "VUBBCFWWSKOHTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)", "smiles": "CC(Cc1ccc(cc1)C(=O)O)C"}, {"compound_id": 3212874, "pref_name": "2-FLUOROBENZOTHIAZOLE", "inchikey": "QVWCHVAUHZEAAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4FNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H", "smiles": "Fc1nc2ccccc2s1"}, {"compound_id": 3218935, "pref_name": "2-(ETHYLAMINO)-1-PHENYL-1-PROPANONE", "inchikey": "LYMHIBZGTAPASQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO/c1-3-12-9(2)11(13)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3", "smiles": "CCNC(C)C(=O)c1ccccc1"}, {"compound_id": 3258347, "pref_name": "POPPENATE-METHYL", "inchikey": "NMNIAXSDJGZKKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3NO5/c1-11(15(23)9-17(24)25-2)26-13-4-6-14(7-5-13)27-16-8-3-12(10-22-16)18(19,20)21/h3-8,10-11,15,23H,9H2,1-2H3", "smiles": "COC(=O)CC(O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1"}, {"compound_id": 3227094, "pref_name": "3,6-DIMETHYLHEPT-5-EN-2-OL", "inchikey": "AWYGYJMZAKVOQO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O/c1-7(2)5-6-8(3)9(4)10/h5,8-10H,6H2,1-4H3", "smiles": "OC(C)C(C)CC=C(C)C"}, {"compound_id": 3236860, "pref_name": "(E)-5-DECEN-1-YNE", "inchikey": "LZIAORKGKKMTSM-MDZDMXLPSA-N", "inchi": "InChI=1/C10H16/c1-3-5-7-9-10-8-6-4-2/h1,9-10H,4-8H2,2H3", "smiles": "C#CCCC=CCCCC"}, {"compound_id": 3239936, "pref_name": "2,5-DIMETHYLANISOLE", "inchikey": "SJZAUIVYZWPNAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-7-4-5-8(2)9(6-7)10-3/h4-6H,1-3H3", "smiles": "COc1cc(C)ccc1C"}, {"compound_id": 3446198, "pref_name": "9-BROMOMETHYL-8,9,10,11-TETRAHYDRO-7H-7,11-DIAZA-9LAMBDA5-PHOSPHA-CYCLOOCTA[D,E]NAPHTHALENE 9-SELENIDE", "inchikey": "PRFJQCFBKTXAQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14BrN2PSe/c14-7-17(18)8-15-11-5-1-3-10-4-2-6-12(13(10)11)16-9-17/h1-6,15-16H,7-9H2", "smiles": "BrCP1(=[Se])CNc2cccc3cccc(NC1)c23"}, {"compound_id": 3450408, "pref_name": "3-AMINO-2-((4-CHLOROPHENOXY)METHYL)-6,7-DIMETHOXY-3H-QUINAZOLIN-4-ONE", "inchikey": "UBJXFENMCQKCME-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClN3O4/c1-23-14-7-12-13(8-15(14)24-2)20-16(21(19)17(12)22)9-25-11-5-3-10(18)4-6-11/h3-8H,9,19H2,1-2H3", "smiles": "COc1cc2N=C(COc3ccc(Cl)cc3)N(N)C(=O)c2cc1OC"}, {"compound_id": 3203246, "pref_name": "1-(1-OXODODECYL)-L-PROLINE", "inchikey": "AJWFQCNUNFFTHX-HNNXBMFYSA-N", "inchi": "InChI=1/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-13-16(19)18-14-11-12-15(18)17(20)21/h15H,2-14H2,1H3,(H,20,21)", "smiles": "O=C(N1CCCC1C(=O)O)CCCCCCCCCCC"}, {"compound_id": 3217375, "pref_name": "1,1'-DODECAMETHYLENEDIGUANIDINIUM DICHLORIDE", "inchikey": "ZIZFGSKWOGWBOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H32N6/c15-13(16)19-11-9-7-5-3-1-2-4-6-8-10-12-20-14(17)18/h1-12H2,(H4,15,16,19)(H4,17,18,20)", "smiles": "[Cl-].[Cl-].NC([NH3+])=NCCCCCCCCCCCCN=C(N)[NH3+]"}, {"compound_id": 3258403, "pref_name": "CICLACTATE", "inchikey": "SRJOJNGMYPRTOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O3/c1-8-5-10(7-12(3,4)6-8)15-11(14)9(2)13/h8-10,13H,5-7H2,1-4H3", "smiles": "CC1CC(CC(C)(C)C1)OC(=O)C(C)O"}, {"compound_id": 3255223, "pref_name": "PENTASODIUM 5-[[[7-[[5-[(3-CARBOXYLATO-4-HYDROXYPHENYL)AZO]-2-SULPHONATOPHENYL]AZO]-8-HYDROXY-3,6-DISULPHONATO-1-NAPHTHYL]AMINO]SULPHONYL]SALICYLATE", "inchikey": "RUYWGLYLJFFNCR-UHFFFAOYSA-I", "inchi": "InChI=1/C30H21N5O18S4.5Na/c36-22-4-1-14(9-18(22)29(39)40)31-32-15-2-6-24(56(48,49)50)20(10-15)33-34-27-25(57(51,52)53)8-13-7-17(55(45,46)47)12-21(26(13)28(27)38)35-54(43,44)16-3-5-23(37)19(11-16)30(41)42;;;;;/h1-12,35-38H,(H,39,40)(H,41,42)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C(N=NC=3C(O)=C4C(C=C(C=C4NS(=O)(=O)C5=CC=C(O)C(=C5)C(=O)[O-])S(=O)(=O)[O-])=CC3S(=O)(=O)[O-])=C2)S(=O)(=O)[O-])=CC=C1O"}, {"compound_id": 3208077, "pref_name": "HEPTACHLOROCYCLOPENTANE", "inchikey": "XCEUTYGYMGYCBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Cl7/c6-1-2(7)5(11,12)3(8)4(1,9)10/h1-3H", "smiles": "ClC1C(Cl)C(Cl)(Cl)C(Cl)C1(Cl)Cl"}, {"compound_id": 3438222, "pref_name": "N-BENZOYL-N'-(3-ETHOXY-4-HYDROXYBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "TVYMFQRCCNVZHV-BUVRLJJBSA-N", "inchi": "InChI=1S/C22H19N3O4/c1-2-29-20-14-16(8-9-19(20)26)15-24-25(21(27)17-6-4-3-5-7-17)22(28)18-10-12-23-13-11-18/h3-15,26H,2H2,1H3/b24-15+", "smiles": "CCOc1cc(\\C=N\\N(C(=O)c2ccccc2)C(=O)c3ccncc3)ccc1O"}, {"compound_id": 3430417, "pref_name": "OBAMEGINE", "inchikey": "XGEAUXVPBXUBKN-WUFINQPMSA-N", "inchi": "InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1", "smiles": "COc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1O)c23)cc67)cc5)c4"}, {"compound_id": 3251380, "pref_name": "OCT-3-EN-2-OL", "inchikey": "YJJIVDCKSZMHGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-3-4-5-6-7-8(2)9/h6-9H,3-5H2,1-2H3", "smiles": "OC(C=CCCCC)C"}, {"compound_id": 3450491, "pref_name": "6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE-2,8-DIAMINE", "inchikey": "LRLKZMWOIWQJEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N4/c16-12-1-3-14-10(5-12)7-19-9-18(14)8-11-6-13(17)2-4-15(11)19/h1-6H,7-9,16-17H2", "smiles": "Nc1ccc2N3CN(Cc2c1)c4ccc(N)cc4C3"}, {"compound_id": 3243999, "pref_name": "2,4,5-TRIHYDROXYMETHAMPHETAMINE", "inchikey": "YTALUFDCWBLHNU-LURJTMIESA-N", "inchi": "InChI=1S/C10H15NO3/c1-6(11-2)3-7-4-9(13)10(14)5-8(7)12/h4-6,11-14H,3H2,1-2H3/t6-/m0/s1", "smiles": "CN[C@@H](C)CC1=C(O)C=C(O)C(O)=C1"}, {"compound_id": 3450299, "pref_name": "3-(DIFLUOROMETHYL)-1-METHYL-N-(2-(4-METHYLPENTAN-2-YL)THIOPHEN-3-YL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "JCYNGFDVYKLMRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21F2N3OS/c1-9(2)7-10(3)14-12(5-6-23-14)19-16(22)11-8-21(4)20-13(11)15(17)18/h5-6,8-10,15H,7H2,1-4H3,(H,19,22)", "smiles": "CC(C)CC(C)c1sccc1NC(=O)c2cn(C)nc2C(F)F"}, {"compound_id": 3436930, "pref_name": "N-(6-CHLOROBENZOTHIAZOL-2-YL)-2-(1H-INDOL-1YL)ACETAMIDE", "inchikey": "PTDHQWVYRMIVSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClN3OS/c18-12-5-6-13-15(9-12)23-17(19-13)20-16(22)10-21-8-7-11-3-1-2-4-14(11)21/h1-9H,10H2,(H,19,20,22)", "smiles": "Clc1ccc2nc(NC(=O)Cn3ccc4ccccc34)sc2c1"}, {"compound_id": 3207965, "pref_name": "BENZENAMINE, 4,4'-(PHENYLMETHYLENE)BIS[2-METHYL-", "inchikey": "FANQUUGICQRGJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2/c1-14-12-17(8-10-19(14)22)21(16-6-4-3-5-7-16)18-9-11-20(23)15(2)13-18/h3-13,21H,22-23H2,1-2H3", "smiles": "Cc1c(N)ccc(c1)C(c1ccccc1)c1cc(C)c(N)cc1"}, {"compound_id": 3446772, "pref_name": "N-DECYL-3-(3,4-DIMETHOXYPHENYL)PROPANAMIDE", "inchikey": "QQOPCSHHOVWSJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35NO3/c1-4-5-6-7-8-9-10-11-16-22-21(23)15-13-18-12-14-19(24-2)20(17-18)25-3/h12,14,17H,4-11,13,15-16H2,1-3H3,(H,22,23)", "smiles": "CCCCCCCCCCNC(=O)CCc1ccc(OC)c(OC)c1"}, {"compound_id": 3206976, "pref_name": "4-NITROANILINE", "inchikey": "TYMLOMAKGOJONV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2", "smiles": "Nc1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3448314, "pref_name": "ERYTHRO-(2S)-1-CYANO-2-HYDROXY-3,4-EPITHIOBUTANE", "inchikey": "YHHMEZJFUCZIOV-CRCLSJGQSA-N", "inchi": "InChI=1S/C5H7NOS/c6-2-1-4(7)5-3-8-5/h4-5,7H,1,3H2/t4-,5+/m0/s1", "smiles": "O[C@@H](CC#N)[C@H]1CS1"}, {"compound_id": 3434865, "pref_name": "ALLYL OCTANOATE", "inchikey": "PZGMUSDNQDCNAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3", "smiles": "CCCCCCCC(=O)OCC=C"}, {"compound_id": 3262210, "pref_name": "5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2(3H)-ONE", "inchikey": "JFZSAWUKZISBJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HF3N2OS/c4-3(5,6)1-7-8-2(9)10-1/h(H,8,9)", "smiles": "FC(F)(F)c1n[nH]c(=O)s1"}, {"compound_id": 3206684, "pref_name": "N-CYCLOHEXYLNAPHTHALEN-2-AMINE", "inchikey": "YIQWDPAMIIALCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h4-8,11-12,14,17H,1-3,9-10H2", "smiles": "C1CCC(CC1)Nc1cccc2c1cccc2"}, {"compound_id": 3219890, "pref_name": "PEG-17", "inchikey": "NIELXDCPHZJHGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O18/c35-1-3-37-5-7-39-9-11-41-13-15-43-17-19-45-21-23-47-25-27-49-29-31-51-33-34-52-32-30-50-28-26-48-24-22-46-20-18-44-16-14-42-12-10-40-8-6-38-4-2-36/h35-36H,1-34H2", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2319435, "pref_name": "PHOLCODINE", "inchikey": "GPFAJKDEDBRFOS-FKQDBXSBSA-N", "inchi": "InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1", "smiles": "CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5"}, {"compound_id": 3446651, "pref_name": "2,2-DICHLORO-1-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)CYCLOPROPANECARBOXAMIDE", "inchikey": "AEUHQYQFOCGQAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2F3N3OS/c1-6(2-7(6,9)10)3(17)14-5-16-15-4(18-5)8(11,12)13/h2H2,1H3,(H,14,16,17)", "smiles": "CC1(CC1(Cl)Cl)C(=O)Nc2nnc(s2)C(F)(F)F"}, {"compound_id": 3437004, "pref_name": "1-ACETYL-5-(3,5-DIMETHOXYPHENYL)-3-(4-MORPHOLINOPHENYL)-4, 5-DIHYDRO-1H-PYRAZOLE", "inchikey": "KTGMFRFBVSWAEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O4/c1-16(27)26-23(18-12-20(28-2)14-21(13-18)29-3)15-22(24-26)17-4-6-19(7-5-17)25-8-10-30-11-9-25/h4-7,12-14,23H,8-11,15H2,1-3H3", "smiles": "COc1cc(OC)cc(c1)C2CC(=NN2C(=O)C)c3ccc(cc3)N4CCOCC4"}, {"compound_id": 3431388, "pref_name": "NITROFEN", "inchikey": "XITQUSLLOSKDTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H", "smiles": "[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3250159, "pref_name": "ETHYL SALICYLATE", "inchikey": "GYCKQBWUSACYIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3", "smiles": "CCOC(=O)c1ccccc1O"}, {"compound_id": 3219947, "pref_name": "3ALPHA,5ALPHA-TETRAHYDROCORTISOL", "inchikey": "AODPIQQILQLWGS-FDSHTENPSA-N", "inchi": "InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18+,19-,20-,21-/m0/s1", "smiles": "CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O"}, {"compound_id": 3242741, "pref_name": "4-METHOXYESTRONE", "inchikey": "PUEXVLNGOBYUEW-BFDPJXHCSA-N", "inchi": "InChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(c(c4CC[C@H]3[C@@H]1CCC2=O)OC)O"}, {"compound_id": 3242343, "pref_name": "UREFIBRATE", "inchikey": "SARMXBVJUDMWKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2N2O4/c16-9-1-5-11(6-2-9)22-14(13(20)19-15(18)21)23-12-7-3-10(17)4-8-12/h1-8,14H,(H3,18,19,20,21)", "smiles": "NC(=O)NC(=O)C(Oc1ccc(Cl)cc1)Oc2ccc(Cl)cc2"}, {"compound_id": 3198018, "pref_name": "CHLORAMINE", "inchikey": "QDHHCQZDFGDHMP-UHFFFAOYSA-N", "inchi": "InChI=1S/ClH2N/c1-2/h2H2", "smiles": "NCl"}, {"compound_id": 3235653, "pref_name": "AZASPIRACID", "inchikey": "AHFHSIVCLPAESC-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)", "smiles": "CC1CNC2(CC3OC4(CC(=C)C5OC(O)(C(O)C6CC7OC8(CCC9(O8)OC(CC=C9)C=CCCC(O)=O)C(C)CC7O6)C(C)CC5C)CC(C)CC(O4)C3O2)C(C)C1"}, {"compound_id": 3432881, "pref_name": "ETHYL P-COUMARATE", "inchikey": "ZOQCEVXVQCPESC-VMPITWQZSA-N", "inchi": "InChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+", "smiles": "CCOC(=O)\\C=C\\c1ccc(O)cc1"}, {"compound_id": 3202076, "pref_name": "BENZPIPERYLON", "inchikey": "KMGARVOVYXNAOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O/c1-24-14-12-19(13-15-24)25-22(26)20(16-17-8-4-2-5-9-17)21(23-25)18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3", "smiles": "CN1CCC(CC1)n1[nH]c(c(Cc2ccccc2)c1=O)c1ccccc1"}, {"compound_id": 3229170, "pref_name": "1-CHLORO-8-IODOPERFLUOROOCTANE", "inchikey": "UUDAHXKFALCGJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8ClF16I/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26", "smiles": "FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I"}, {"compound_id": 3259894, "pref_name": "ETHANE-1,2-DIYLBIS(OXYETHANE-2,1-DIYL) BISHEPTANOATE", "inchikey": "GCDUWJFWXVRGSM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38O6/c1-3-5-7-9-11-19(21)25-17-15-23-13-14-24-16-18-26-20(22)12-10-8-6-4-2/h3-18H2,1-2H3", "smiles": "O=C(OCCOCCOCCOC(=O)CCCCCC)CCCCCC"}, {"compound_id": 3460024, "pref_name": "(2Z,4Z)-8-METHOXY-N-P-TOLYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "LCPPNJFLMOLDPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4OS/c1-12-3-5-15(6-4-12)21-19-23-20-11-14-9-13-10-16(24-2)7-8-17(13)22-18(14)25-19/h3-11H,1-2H3,(H,21,23)", "smiles": "COc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4ccc(C)cc4"}, {"compound_id": 3207101, "pref_name": "PHENOL, 2-METHYL-4-[[4-(PHENYLAZO)PHENYL]AZO]-", "inchikey": "VGKYEIFFSOPYEW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H16N4O/c1-14-13-18(11-12-19(14)24)23-22-17-9-7-16(8-10-17)21-20-15-5-3-2-4-6-15/h2-13,24H,1H3", "smiles": "OC1=CC=C(N=NC2=CC=C(N=NC=3C=CC=CC3)C=C2)C=C1C"}, {"compound_id": 3196689, "pref_name": "5-AMINO-2-(((3-CARBOXY-4-CHLOROPHENYL)AMINO)SULPHONYL)BENZOIC ACID", "inchikey": "KDEWKZQOXQFHLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2O6S/c15-11-3-2-8(6-9(11)13(18)19)17-24(22,23)12-4-1-7(16)5-10(12)14(20)21/h1-6,17H,16H2,(H,18,19)(H,20,21)", "smiles": "Nc1cc(C(=O)O)c(cc1)S(=O)(=O)Nc1cc(C(=O)O)c(Cl)cc1"}, {"compound_id": 3429129, "pref_name": "3-(PHENYLAMINO)-4-(1-(3-(PYRROLIDIN-1-YL)PROPYL)-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE ", "inchikey": "VAZATWWLIUPHOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N4O2/c30-24-22(23(25(31)27-24)26-18-9-2-1-3-10-18)20-17-29(21-12-5-4-11-19(20)21)16-8-15-28-13-6-7-14-28/h1-5,9-12,17H,6-8,13-16H2,(H2,26,27,30,31)", "smiles": "O=C1NC(=O)C(=C1Nc2ccccc2)c3cn(CCCN4CCCC4)c5ccccc35"}, {"compound_id": 3197451, "pref_name": "LUPROLITE ACETATE", "inchikey": "NGCGMRBZPXEPOZ-HBBGHHHDSA-N", "inchi": "InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36-,37-,38+,39-,40-,41+,42-,43-/m1/s1", "smiles": "CC(O)=O.CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O"}, {"compound_id": 3442731, "pref_name": "3-(4-BROMOPHENYL)-1-(FURAN-2-YL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "MTGHWWQTHVWYLD-XTIXFMTESA-N", "inchi": "InChI=1S/C22H23BrN2O7/c1-22(2)31-19-18(28-3)17(30-20(19)32-22)14-11-15(26)24(13-8-6-12(23)7-9-13)21(27)25(14)16-5-4-10-29-16/h4-10,14,17-20H,11H2,1-3H3/t14?,17-,18+,19-,20-/m1/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C3CC(=O)N(C(=O)N3c4occc4)c5ccc(Br)cc5"}, {"compound_id": 3199098, "pref_name": "4,4-DIMETHOXYPIPERIDIN-3-OL", "inchikey": "PGEYGPSQTMWISB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO3/c1-10-7(11-2)3-4-8-5-6(7)9/h6,8-9H,3-5H2,1-2H3", "smiles": "OC1CNCCC1(OC)OC"}, {"compound_id": 3453275, "pref_name": "5-(DIMETHYLAMINO)-2-PHENYL-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "ZCRFQQNUHOYMJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2S2/c1-15(2)12-8-16-13(10-14,17-9-12)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2ccccc2"}, {"compound_id": 3195297, "pref_name": "ACETIC ACID, OXO[(2,2,6,6-TETRAMETHYL-4-PIPERIDINYL)AMINO]-, HYDRAZIDE", "inchikey": "NTKWXRSEJQGLRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N4O2/c1-10(2)5-7(6-11(3,4)15-10)13-8(16)9(17)14-12/h7,15H,5-6,12H2,1-4H3,(H,13,16)(H,14,17)", "smiles": "CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)NN"}, {"compound_id": 3202187, "pref_name": "{5-[(DIMETHYLAMINO)METHYL]FURAN-2-YL}METHANETHIOL", "inchikey": "KLPXXRDSVDIUIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NOS/c1-9(2)5-7-3-4-8(6-11)10-7/h3-4,11H,5-6H2,1-2H3", "smiles": "CN(C)Cc1ccc(CS)o1"}, {"compound_id": 3449900, "pref_name": "RAC-(E)-2-(2-((1-(4-CHLOROPHENYL)BUTYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "WMNSNVWLYFRDKF-LYBHJNIJSA-N", "inchi": "InChI=1S/C21H25ClN2O3/c1-4-7-19(15-10-12-17(22)13-11-15)24-27-14-16-8-5-6-9-18(16)20(26-3)21(25)23-2/h5-6,8-13,20H,4,7,14H2,1-3H3,(H,23,25)/b24-19+", "smiles": "CCC\\C(=N/OCc1ccccc1C(OC)C(=O)NC)\\c2ccc(Cl)cc2"}, {"compound_id": 3218056, "pref_name": "BIS(2-MERCAPTOETHYL) 3,3'-THIODIPROPIONATE", "inchikey": "FZSIEPOWYMJQCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4S3/c11-9(13-3-5-15)1-7-17-8-2-10(12)14-4-6-16/h15-16H,1-8H2", "smiles": "SCCOC(=O)CCSCCC(=O)OCCS"}, {"compound_id": 3212573, "pref_name": "PHENOL, 2-(5-CHLORO-2H-BENZOTRIAZOL-2-YL)-4,6-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3", "smiles": "CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)-n1nc2ccc(Cl)cc2n1"}, {"compound_id": 3216187, "pref_name": "BENZOIC ACID, 4-HYDROXY-3-METHOXY-, ETHYL ESTER", "inchikey": "MWAYRGBWOVHDDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3", "smiles": "CCOC(=O)c1ccc(O)c(OC)c1"}, {"compound_id": 3249259, "pref_name": "ETHYL 2-[(2,4-DICHLORO-6-SULPHOPHENYL)AZO]-3-OXOICOSANOATE", "inchikey": "GQDIVMMZRYJYGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C28H44Cl2N2O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(33)27(28(34)38-4-2)32-31-26-23(30)20-22(29)21-25(26)39(35,36)37/h20-21,27H,3-19H2,1-2H3,(H,35,36,37)", "smiles": "O=C(OCC)C(N=NC=1C(Cl)=CC(Cl)=CC1S(=O)(=O)O)C(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3196666, "pref_name": "DIETHYL [2-(TRIETHOXYSILYL)ETHYL]PHOSPHONATE", "inchikey": "RGAHQVPQZZNNOV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H29O6PSi/c1-6-14-19(13,15-7-2)11-12-20(16-8-3,17-9-4)18-10-5/h6-12H2,1-5H3", "smiles": "O=P(OCC)(OCC)CC[Si](OCC)(OCC)OCC"}, {"compound_id": 3205262, "pref_name": "1,2,3,4,6,8-HEXACHLORODIBENZOFURAN", "inchikey": "UCFGNWHERVQWMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-3-1-4-6-7(15)8(16)9(17)10(18)12(6)19-11(4)5(14)2-3/h1-2H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C1"}, {"compound_id": 3435320, "pref_name": "3-METHYL-BENZOIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "AICYHYZMFCHCNZ-YZYNAAERSA-N", "inchi": "InChI=1S/C29H26O8/c1-15-5-4-6-16(7-15)28(30)37-27-23(32-2)10-18(11-24(27)33-3)25-20-12-22-21(35-14-36-22)9-17(20)8-19-13-34-29(31)26(19)25/h4-7,9-12,19,25-26H,8,13-14H2,1-3H3/t19-,25+,26-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC(=O)c2cccc(C)c2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3223181, "pref_name": "P-AMINO-DL-PHENYLALANINE HYDRATE", "inchikey": "LPKPWQCBWORKIP-QRPNPIFTSA-N", "inchi": "InChI=1/C9H12N2O2.H2O/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;/h1-4,8H,5,10-11H2,(H,12,13);1H2", "smiles": "O=C(O)C(N)CC1=CC=C(N)C=C1.O"}, {"compound_id": 3234189, "pref_name": "ORELLANINE", "inchikey": "FUSYLOZDQAIKBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,7,16-18H", "smiles": "ON1C=CC(=O)C(O)=C1C1=C(O)C(=O)C=CN1O"}, {"compound_id": 3195478, "pref_name": "BIS(2-HYDROXYETHYL)AMMONIUM PERFLUOROHEXANESULFONATE", "inchikey": "VAWRKOLUZUTBLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HF13O3S.C4H11NO2/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;6-3-1-5-2-4-7/h(H,20,21,22);5-7H,1-4H2", "smiles": "OCC[NH2+]CCO.[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3230600, "pref_name": "MIOCAMYCIN", "inchikey": "GQNZGCARKRHPOH-RQIKCTSVSA-N", "inchi": "InChI=1S/C45H71NO17/c1-13-34(50)59-33-23-36(52)55-26(4)18-16-15-17-19-32(58-29(7)48)25(3)22-31(20-21-47)41(42(33)54-12)62-44-39(53)38(46(10)11)40(27(5)57-44)61-37-24-45(9,63-30(8)49)43(28(6)56-37)60-35(51)14-2/h15-17,19,21,25-28,31-33,37-44,53H,13-14,18,20,22-24H2,1-12H3/b16-15+,19-17+/t25-,26-,27-,28+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1", "smiles": "CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC)(C)OC(=O)C)N(C)C)O)CC=O)C)OC(=O)C)C"}, {"compound_id": 3459082, "pref_name": "4-(BIPHENYL-4-YLMETHYLENEAMINO)-3-(4-(METHYLSULFONYL)BENZYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "OOPKUQIZULKYJG-LFVJCYFKSA-N", "inchi": "InChI=1S/C23H20N4O2S2/c1-31(28,29)21-13-9-17(10-14-21)15-22-25-26-23(30)27(22)24-16-18-7-11-20(12-8-18)19-5-3-2-4-6-19/h2-14,16H,15H2,1H3,(H,26,30)/b24-16+", "smiles": "CS(=O)(=O)c1ccc(CC2=NNC(=S)N2\\N=C\\c3ccc(cc3)c4ccccc4)cc1"}, {"compound_id": 3460906, "pref_name": "N-O-TOLYLCINNAMAMIDE", "inchikey": "VHCQQXKZAMLIPM-VAWYXSNFSA-N", "inchi": "InChI=1S/C16H15NO/c1-13-7-5-6-10-15(13)17-16(18)12-11-14-8-3-2-4-9-14/h2-12H,1H3,(H,17,18)/b12-11+", "smiles": "Cc1ccccc1NC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3201233, "pref_name": "FUMONISIN PY2", "inchikey": "GZCJIEXTWGJVIN-MKHOGIGVSA-N", "inchi": "InChI=1S/C34H56O15/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-21,23-27,32,36-37H,5-19H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,23+,24+,25+,26-,27-,32+/m0/s1", "smiles": "CCCC[C@H]([C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)[C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)C[C@H](CCCCCC[C@@H](O)C[C@H](O)C(C)=O)C)C"}, {"compound_id": 2322032, "pref_name": "CHLORPHENOXAMINE HYDROCHLORIDE", "inchikey": "PAQUKACYLLABHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClNO.ClH/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16;/h4-12H,13-14H2,1-3H3;1H", "smiles": "CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.Cl"}, {"compound_id": 3440889, "pref_name": "N-(2,5-DIFLUOROPHENYL)-5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "YWMBHCPNDXWVMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11F2N5O2S/c1-7-5-12-17-13(18-20(12)8(2)16-7)23(21,22)19-11-6-9(14)3-4-10(11)15/h3-6,19H,1-2H3", "smiles": "Cc1cc2nc(nn2c(C)n1)S(=O)(=O)Nc3cc(F)ccc3F"}, {"compound_id": 3233509, "pref_name": "SORBITAN PALMITATE", "inchikey": "DKJBIVVNHXAAPA-YVNJGZBMSA-N", "smiles": "CCCCCCCCCCCCCCCC(=O)OC(CO)C1C(C(CO1)O)O"}, {"compound_id": 3253713, "pref_name": "7,16-DIDECYL-1,4,10,13-TETRAOXA-7,16-DIAZACYCLOOCTADECANE", "inchikey": "WUHOJKXEIIYUSL-UHFFFAOYSA-N", "inchi": "InChI=1/C32H66N2O4/c1-3-5-7-9-11-13-15-17-19-33-21-25-35-29-31-37-27-23-34(24-28-38-32-30-36-26-22-33)20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3", "smiles": "O1CCOCCN(CCOCCOCCN(CC1)CCCCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3439730, "pref_name": "6-BROMO-3-(6-(2-CHLOROPHENYL)-2-(MORPHOLINOMETHYLAMINO)PYRIMIDIN-4-YL)-2H-CHROMEN-2-ONE", "inchikey": "XMGLYQVRAKANLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20BrClN4O3/c25-16-5-6-22-15(11-16)12-18(23(31)33-22)21-13-20(17-3-1-2-4-19(17)26)28-24(29-21)27-14-30-7-9-32-10-8-30/h1-6,11-13H,7-10,14H2,(H,27,28,29)", "smiles": "Clc1ccccc1c2cc(nc(NCN3CCOCC3)n2)C4=Cc5cc(Br)ccc5OC4=O"}, {"compound_id": 3441487, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-PHENYL-1,3,4-THIADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "FQKBUKPYJSTYQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN4O2S/c1-17(2,3)22-16(23)14(18)12(9-19-22)24-10-13-20-21-15(25-13)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2nnc(s2)c3ccccc3"}, {"compound_id": 3227828, "pref_name": "1-METHYL-2-(2-METHYLPROPOXY)ETHYL CHLOROACETATE", "inchikey": "YKCNOWIHQSJPHL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17ClO3/c1-7(2)5-12-6-8(3)13-9(11)4-10/h7-8H,4-6H2,1-3H3", "smiles": "O=C(OC(C)COCC(C)C)CCl"}, {"compound_id": 3260737, "pref_name": "6-AMINO-N-(6-AMINOTRIMETHYLHEXYL)HEXANAMIDE", "inchikey": "LGXKDXAXCUDCPF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H33N3O/c1-13(9-6-8-12-17)15(2,3)18-14(19)10-5-4-7-11-16/h13H,4-12,16-17H2,1-3H3,(H,18,19)", "smiles": "O=C(NC(C)(C)C(C)CCCCN)CCCCCN"}, {"compound_id": 3220789, "pref_name": "ETHYLTRIGLYCOL METHACRYLATE", "inchikey": "RBFPEAGEJJSYCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O5/c1-4-14-5-6-15-7-8-16-9-10-17-12(13)11(2)3/h2,4-10H2,1,3H3", "smiles": "CCOCCOCCOCCOC(=O)C(C)=C"}, {"compound_id": 2125945, "pref_name": "BENIDIPINE", "inchikey": "QZVNQOLPLYWLHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1"}, {"compound_id": 3262304, "pref_name": "N-HYDROXY-2-AMINO-6-METHYLDIPYRIDO[1,2-A:3P,2P-D]-IMIDAZOLE", "inchikey": "XGRLYZZMBWLSNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N4O/c1-7-3-2-6-15-10(7)12-8-4-5-9(14-16)13-11(8)15/h2-6,16H,1H3,(H,13,14)", "smiles": "Cc1cccn2c1nc1ccc(nc21)NO"}, {"compound_id": 2124675, "pref_name": "MIDODRINE HYDROCHLORIDE", "inchikey": "MGCQZNBCJBRZDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O4.ClH/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1H", "smiles": "COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl"}, {"compound_id": 3239534, "pref_name": "SALINOMYCIN", "inchikey": "KQXDHUJYNAXLNZ-XQSDOZFQSA-N", "inchi": "InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1", "smiles": "CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]1O[C@@]2(O[C@@]3(CC[C@](C)(O3)[C@H]3CC[C@](O)(CC)[C@H](C)O3)[C@H](O)C=C2)[C@H](C)C[C@@H]1C)C(O)=O"}, {"compound_id": 3216727, "pref_name": "BIS[2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHYL] ADIPATE", "inchikey": "NRUKYANAWUDQNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50O10/c1-3-5-11-29-13-15-31-17-19-33-21-23-35-25(27)9-7-8-10-26(28)36-24-22-34-20-18-32-16-14-30-12-6-4-2/h3-24H2,1-2H3", "smiles": "CCCCOCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCOCCCC"}, {"compound_id": 3431656, "pref_name": "BULLATACIN", "inchikey": "PJQMINRIJUCTIZ-FKONRUPGSA-N", "inchi": "InChI=1S/C36H64O7/c1-3-4-5-6-7-10-13-16-19-30(38)32-21-23-34(42-32)35-24-22-33(43-35)31(39)20-17-14-11-8-9-12-15-18-29(37)26-28-25-27(2)41-36(28)40/h25,27,29-35,37-39H,3-24,26H2,1-2H3/t27?,29?,30-,31-,32+,33+,34+,35+/m1/s1", "smiles": "CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@H](O1)[C@@H]2CC[C@H](O2)[C@H](O)CCCCCCCCCC(O)CC3=CC(C)OC3=O"}, {"compound_id": 3459766, "pref_name": "(4-BENZYLPIPERIDIN-1-YL)(1-PHENYL-3-(THIOPHEN-3-YL)-1H-PYRAZOL-4-YL)METHANONE", "inchikey": "IMWWROJZGQXNIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N3OS/c30-26(28-14-11-21(12-15-28)17-20-7-3-1-4-8-20)24-18-29(23-9-5-2-6-10-23)27-25(24)22-13-16-31-19-22/h1-10,13,16,18-19,21H,11-12,14-15,17H2", "smiles": "O=C(N1CCC(Cc2ccccc2)CC1)c3cn(nc3c4ccsc4)c5ccccc5"}, {"compound_id": 3211149, "pref_name": "P-[[2-METHOXY-4-[(2-METHOXYPHENYL)AZO]PHENYL]AZO]PHENOL", "inchikey": "QSWOFMGVVDQADO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N4O3/c1-26-19-6-4-3-5-17(19)23-22-15-9-12-18(20(13-15)27-2)24-21-14-7-10-16(25)11-8-14/h3-13,25H,1-2H3", "smiles": "OC1=CC=C(N=NC2=CC=C(N=NC=3C=CC=CC3OC)C=C2OC)C=C1"}, {"compound_id": 3194872, "pref_name": "NICOTINOHYDROXAMIC ACID", "inchikey": "IYCHDNQCHLMLJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)", "smiles": "ONC(=O)c1cccnc1"}, {"compound_id": 3451464, "pref_name": "1-(5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)CYCLOPENTANOL", "inchikey": "JEPBSMDAFNFBJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O/c17-12(5-1-2-6-12)11-14-10(15-16-11)9-3-7-13-8-4-9/h3-4,7-8,17H,1-2,5-6H2,(H,14,15,16)", "smiles": "OC1(CCCC1)c2nnc([nH]2)c3ccncc3"}, {"compound_id": 3452861, "pref_name": "3-AMINO-N'-[4-CHLOROPHENYL(PHENYL)METHYLIDENE]BENZOHYDRAZIDE", "inchikey": "YSMPRIUTHHGDDM-NMWGTECJSA-N", "inchi": "InChI=1S/C20H16ClN3O/c21-17-11-9-15(10-12-17)19(14-5-2-1-3-6-14)23-24-20(25)16-7-4-8-18(22)13-16/h1-13H,22H2,(H,24,25)/b23-19-", "smiles": "Nc1cccc(c1)C(=O)N\\N=C(\\c2ccccc2)/c3ccc(Cl)cc3"}, {"compound_id": 3209381, "pref_name": "6-METHOXY-?1-?TETRALONE", "inchikey": "MNALUTYMBUBKNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3", "smiles": "COc1ccc2C(=O)CCCc2c1"}, {"compound_id": 2320162, "pref_name": "GSK-2256098", "inchikey": "BVAHPPKGOOJSPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN6O2/c1-12(2)27-19(9-13(3)25-27)24-18-10-17(15(21)11-22-18)23-16-8-6-5-7-14(16)20(28)26-29-4/h5-12H,1-4H3,(H,26,28)(H2,22,23,24)", "smiles": "CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl"}, {"compound_id": 3252323, "pref_name": "N-(2-HYDROXYPROPYL)OCTADEC-9-ENAMIDE", "inchikey": "UDZAXLGLNUMCRX-UHFFFAOYSA-N", "inchi": "InChI=1/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)NCC(C)O"}, {"compound_id": 3238035, "pref_name": "2,3,4-TRIMETHYLVALERALDEHYDE", "inchikey": "SITBGJYOJQJHHU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-6(2)8(4)7(3)5-9/h5-8H,1-4H3", "smiles": "O=CC(C)C(C)C(C)C"}, {"compound_id": 3216312, "pref_name": "1,2,7,9-TETRACHLORODIBENZOFURAN", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-3-7(15)10-9(4-5)17-8-2-1-6(14)12(16)11(8)10/h1-4H", "smiles": "ClC1=CC(Cl)=C2C(OC3=CC=C(Cl)C(Cl)=C23)=C1"}, {"compound_id": 3234974, "pref_name": "N-ETHYL-2-METHYLANILINE", "inchikey": "MWOUGPLLVVEUMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-3-10-9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3", "smiles": "CCNc1ccccc1C"}, {"compound_id": 3223981, "pref_name": "1,4-DIOXANE-2,5-DIONE", "inchikey": "RKDVKSZUMVYZHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O4/c5-3-1-7-4(6)2-8-3/h1-2H2", "smiles": "O=C1COC(=O)CO1"}, {"compound_id": 3206162, "pref_name": "A,A,A-TRIFLUORO-3-NITROTOLUENE", "inchikey": "WHNAMGUAXHGCHH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H", "smiles": "O=[N+]([O-])C1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 3204800, "pref_name": "4-HYDROXYPHENYLMERCURIC CHLORIDE", "inchikey": "TWFQKNGANGSSRM-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H5O.ClH.Hg/c7-6-4-2-1-3-5-6;;/h2-5,7H;1H;/q;;+1/p-1", "smiles": "Oc1ccc([Hg]Cl)cc1"}, {"compound_id": 3261307, "pref_name": "2-(ISOPROPYL)-N-(2-METHYLPROPYL)-5-METHYLCYCLOHEXANECARBOXAMIDE", "inchikey": "ITJYYFZIWYPAGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H29NO/c1-10(2)9-16-15(17)14-8-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3,(H,16,17)", "smiles": "O=C(NCC(C)C)C1CC(C)CCC1C(C)C"}, {"compound_id": 3208991, "pref_name": "4-CHLORO-M-CRESYL BENZOATE", "inchikey": "NXMBTIAESILOAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO2/c1-10-9-12(7-8-13(10)15)17-14(16)11-5-3-2-4-6-11/h2-9H,1H3", "smiles": "Cc1cc(OC(=O)c2ccccc2)ccc1Cl"}, {"compound_id": 3257146, "pref_name": "METHANONE, (2-AMINO-5-CHLOROPHENYL)PHENYL-, OXIME", "inchikey": "GCAVNCINXJNLED-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O/c14-10-6-7-12(15)11(8-10)13(16-17)9-4-2-1-3-5-9/h1-8,17H,15H2/b16-13+", "smiles": "Nc1c(cc(Cl)cc1)/C(=N/O)/c1ccccc1"}, {"compound_id": 3247050, "pref_name": "ISODODECYLBENZENE", "inchikey": "WBULCZWMWLOUQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30/c1-17(2)13-9-6-4-3-5-7-10-14-18-15-11-8-12-16-18/h8,11-12,15-17H,3-7,9-10,13-14H2,1-2H3", "smiles": "CC(C)CCCCCCCCCc1ccccc1"}, {"compound_id": 2125497, "pref_name": "TRANDOLAPRIL", "inchikey": "VXFJYXUZANRPDJ-WTNASJBWSA-N", "inchi": "InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21"}, {"compound_id": 3440811, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(3,4-DICHLORO-5-(4-(TRIFLUOROMETHOXY)PHENYL)THIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "VHOBTADFMFRICQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10Cl3F4N3OS/c1-30-19(28-18(29-30)13-11(21)3-2-4-12(13)24)17-15(23)14(22)16(32-17)9-5-7-10(8-6-9)31-20(25,26)27/h2-8H,1H3", "smiles": "Cn1nc(nc1c2sc(c(Cl)c2Cl)c3ccc(OC(F)(F)F)cc3)c4c(F)cccc4Cl"}, {"compound_id": 2128623, "pref_name": "VAMOROLONE", "inchikey": "AJAMXPWEAPICIM-XCAPYKEYSA-N", "inchi": "InChI=1S/C23H30O3/c1-5-20(25)23(26)14(2)12-19-17-7-6-15-13-16(24)8-10-21(15,3)18(17)9-11-22(19,23)4/h8-10,13-14,17,19,26H,5-7,11-12H2,1-4H3/t14-,17-,19+,21+,22+,23+/m1/s1", "smiles": "CCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C"}, {"compound_id": 3247319, "pref_name": "2-ETHYL-2-HYDROXYHEXANOPHENONE", "inchikey": "UBXPMARKFVFATG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-3-5-11-14(16,4-2)13(15)12-9-7-6-8-10-12/h6-10,16H,3-5,11H2,1-2H3", "smiles": "CCCCC(O)(CC)C(=O)c1ccccc1"}, {"compound_id": 3260683, "pref_name": "ETHYL 3-METHYL-3-NONYLOXIRANE-2-CARBOXYLATE", "inchikey": "YHCBZNQNUSFQOF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O3/c1-4-6-7-8-9-10-11-12-15(3)13(18-15)14(16)17-5-2/h13H,4-12H2,1-3H3", "smiles": "O=C(OCC)C1OC1(C)CCCCCCCCC"}, {"compound_id": 3250532, "pref_name": "DIPENTYL ADIPATE", "inchikey": "UPPJFVSCGFPFHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O4/c1-3-5-9-13-19-15(17)11-7-8-12-16(18)20-14-10-6-4-2/h3-14H2,1-2H3", "smiles": "CCCCCOC(=O)CCCCC(=O)OCCCCC"}, {"compound_id": 3200654, "pref_name": "1H,5H,11H-[1]BENZOPYRANO[6,7,8-IJ]QUINOLIZINE-10-CARBONITRILE, 2,3,6,7-TETRAHYDRO-11-OXO-", "inchikey": "LGDDFMCJIHJNMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2/c17-9-12-8-11-7-10-3-1-5-18-6-2-4-13(14(10)18)15(11)20-16(12)19/h7-8H,1-6H2", "smiles": "O=c1oc2c(cc3CCCN4CCCc2c34)cc1C#N"}, {"compound_id": 3262408, "pref_name": "DIETHYL [2-(CYCLOHEXYLAMINO)VINYL]PHOSPHONATE", "inchikey": "GCOCYGLSBKOTBU-ZHACJKMWSA-N", "inchi": "InChI=1/C12H24NO3P/c1-3-15-17(14,16-4-2)11-10-13-12-8-6-5-7-9-12/h10-13H,3-9H2,1-2H3", "smiles": "O=P(OCC)(OCC)C=CNC1CCCCC1"}, {"compound_id": 3259049, "pref_name": "UBIQUINONE-O", "inchikey": "UIXPTCZPFCVOQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3", "smiles": "COC1=C(OC)C(=O)C(=CC1=O)C"}, {"compound_id": 3258633, "pref_name": "N,N'-DIMETHYL-N-PHENYLHYDRAZINE", "inchikey": "FTHKWZHJHBZURR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-9-10(2)8-6-4-3-5-7-8/h3-7,9H,1-2H3", "smiles": "CNN(C)c1ccccc1"}, {"compound_id": 3442520, "pref_name": "N1-(((5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)METHYL)-N10-(((5S,6R)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)METHYL)DECANE-1,10-DIAMINE", "inchikey": "HDCKMFZCCUCWQU-OURGTFMZSA-N", "inchi": "InChI=1S/C40H60N2O8/c1-39(2)47-35-33(43-27-29-19-13-11-14-20-29)31(45-37(35)49-39)25-41-23-17-9-7-5-6-8-10-18-24-42-26-32-34(44-28-30-21-15-12-16-22-30)36-38(46-32)50-40(3,4)48-36/h11-16,19-22,31-38,41-42H,5-10,17-18,23-28H2,1-4H3/t31-,32+,33+,34-,35-,36+,37-,38+", "smiles": "CC1(C)O[C@H]2O[C@H](CNCCCCCCCCCCNC[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5)[C@H](OCc6ccccc6)[C@H]2O1"}, {"compound_id": 3205966, "pref_name": "2-(4-BUTOXYPHENOXY)-N-(2,5-DIETHOXYPHENYL)-N-[2-(DIETHYLAMINO)ETHYL]ACETAMIDE MONOHYDROCHLORIDE", "inchikey": "UFFFQSODDRXNMI-UHFFFAOYSA-N", "inchi": "InChI=1/C28H42N2O5.ClH/c1-6-11-20-34-23-12-14-24(15-13-23)35-22-28(31)30(19-18-29(7-2)8-3)26-21-25(32-9-4)16-17-27(26)33-10-5;/h12-17,21H,6-11,18-20,22H2,1-5H3;1H", "smiles": "Cl.O=C(N(C1=CC(OCC)=CC=C1OCC)CCN(CC)CC)COC2=CC=C(OCCCC)C=C2"}, {"compound_id": 3456372, "pref_name": "(E)-3-(2-HYDROXYPHENYL)-1-(5-ISOPROPYLPYRAZIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "ITYFEJCSHIFTBZ-BQYQJAHWSA-N", "inchi": "InChI=1S/C16H16N2O2/c1-11(2)13-9-18-14(10-17-13)16(20)8-7-12-5-3-4-6-15(12)19/h3-11,19H,1-2H3/b8-7+", "smiles": "CC(C)c1cnc(cn1)C(=O)\\C=C\\c2ccccc2O"}, {"compound_id": 3460122, "pref_name": "1-(2-MERCAPTO-5-(4-NITROPHENYL)-1H-IMIDAZOL-1-YL)-3-O-TOLYLTHIOUREA", "inchikey": "RMBKVCBDUDQGKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N5O2S2/c1-11-4-2-3-5-14(11)19-16(25)20-21-15(10-18-17(21)26)12-6-8-13(9-7-12)22(23)24/h2-10H,1H3,(H,18,26)(H2,19,20,25)", "smiles": "Cc1ccccc1NC(=S)Nn2c(S)ncc2c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3258608, "pref_name": "ISONITROSOACETOPHENONE", "inchikey": "MLNKXLRYCLKJSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H/b9-6+", "smiles": "O/N=C/C(=O)c1ccccc1"}, {"compound_id": 3252561, "pref_name": "{5-CHLORO-2-[(CYCLOPROPYLMETHYL)AMINO]PHENYL}(PHENYL)METHANONE", "inchikey": "WCRKZICZCPHVAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClNO/c18-14-8-9-16(19-11-12-6-7-12)15(10-14)17(20)13-4-2-1-3-5-13/h1-5,8-10,12,19H,6-7,11H2", "smiles": "Clc1ccc(NCC2CC2)c(c1)C(=O)c1ccccc1"}, {"compound_id": 3440796, "pref_name": "CIS-(R)-3-CHLORO-3-(CHLOROMETHYL)-1-METHYL-N-[1-(4-BROMOPHENYL)ETHYL]CYCLOBUTANECARBOXAMIDE", "inchikey": "GHWOIRDPMOKWCX-VCTAVGKDSA-N", "inchi": "InChI=1S/C15H18BrCl2NO/c1-10(11-3-5-12(16)6-4-11)19-13(20)14(2)7-15(18,8-14)9-17/h3-6,10H,7-9H2,1-2H3,(H,19,20)/t10-,14-,15-/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@]1(C)C[C@@](Cl)(CCl)C1)c2ccc(Br)cc2"}, {"compound_id": 3243922, "pref_name": "QUINETALATE", "inchikey": "FVZDUKGVISGJCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19NO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,16)", "smiles": "O=C(O)C1CC=CCC1C(=O)N(CC)CC"}, {"compound_id": 3213947, "pref_name": "QUINALPHOS-METHYL", "inchikey": "RNGDKAQQWUYBAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N2O3PS/c1-13-16(17,14-2)15-10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3", "smiles": "CO[P](=S)(OC)Oc1cnc2ccccc2n1"}, {"compound_id": 3434080, "pref_name": "3-MESITYL-2-OXO-1-OXASPIRO[4.4]NON-3-EN-4-YL-2-(DIETHYLAMINO)-2-OXOACETATE", "inchikey": "RPQHVIFGEWFEJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO5/c1-6-24(7-2)20(25)22(27)28-19-18(17-15(4)12-14(3)13-16(17)5)21(26)29-23(19)10-8-9-11-23/h12-13H,6-11H2,1-5H3", "smiles": "CCN(CC)C(=O)C(=O)OC1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C"}, {"compound_id": 2123264, "pref_name": "BUTORPHANOL TARTRATE", "inchikey": "GMTYREVWZXJPLF-SXWPHCFWSA-N", "inchi": "InChI=1S/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;/m1./s1", "smiles": "O=C(O)C(O)C(O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3"}, {"compound_id": 3258136, "pref_name": "3,3'-IMINOBIS(PROPIONOHYDRAZIDE)", "inchikey": "PMTZRCXZAULERP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N5O2/c7-10-5(12)1-3-9-4-2-6(13)11-8/h9H,1-4,7-8H2,(H,10,12)(H,11,13)", "smiles": "NNC(=O)CCNCCC(=O)NN"}, {"compound_id": 3251104, "pref_name": "N-BENZYLPHTHALIMIDE", "inchikey": "WITXFYCLPDFRNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2", "smiles": "O=C1N(Cc2ccccc2)C(=O)c2c1cccc2"}, {"compound_id": 3445205, "pref_name": "(E)-N'-((4-BROMOPHENYL)(PHENYL)METHYLENE)ISONICOTINOHYDRAZIDE", "inchikey": "ZLNBFXADZTUEAW-RELWKKBWSA-N", "inchi": "InChI=1S/C19H14BrN3O/c20-17-8-6-15(7-9-17)18(14-4-2-1-3-5-14)22-23-19(24)16-10-12-21-13-11-16/h1-13H,(H,23,24)/b22-18+", "smiles": "Brc1ccc(cc1)\\C(=N\\NC(=O)c2ccncc2)\\c3ccccc3"}, {"compound_id": 3219658, "pref_name": "DIPOTASSIUM 3-[[5-(TERT-BUTYL)-2-HYDROXYPHENYL]AZO]-2-HYDROXY-5-NITROBENZENESULPHONATE", "inchikey": "GNZIRZBFFNMWAT-UHFFFAOYSA-L", "inchi": "InChI=1/2C16H17N3O7S.2K/c2*1-16(2,3)9-4-5-13(20)11(6-9)17-18-12-7-10(19(22)23)8-14(15(12)21)27(24,25)26;;/h2*4-8,20-21H,1-3H3,(H,24,25,26);;/q;;2*+1/p-2", "smiles": "[K+].[K+].O=[N+]([O-])C1=CC(N=NC2=CC(=CC=C2O)C(C)(C)C)=C(O)C(=C1)S(=O)(=O)[O-].O=[N+]([O-])C1=CC(N=NC2=CC(=CC=C2O)C(C)(C)C)=C(O)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3439014, "pref_name": "(Z)-2-(6-CHLORO-5-FLUORO-2-OXOINDOLIN-3-YLIDENE)-N-(4-CHLOROPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "BZJUEMYRZNINMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2FN4OS/c16-7-1-3-8(4-2-7)19-15(24)22-21-13-9-5-11(18)10(17)6-12(9)20-14(13)23/h1-6H,(H2,19,22,24)(H,20,21,23)", "smiles": "Fc1cc2\\C(=N\\NC(=S)Nc3ccc(Cl)cc3)\\C(=O)Nc2cc1Cl"}, {"compound_id": 3221993, "pref_name": "S-PROPYL (1E)-1-PROPENE-1-SULFINOTHIOATE", "inchikey": "PQPRIQKDDOEUMO-GQCTYLIANA-N", "inchi": "InChI=1/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4,6H,3,5H2,1-2H3/b6-4+", "smiles": "CCCSS(=O)/C=C/C"}, {"compound_id": 3435248, "pref_name": "4-NITRO-BENZOIC ACID(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALEN-4-YLMETHYL ESTER", "inchikey": "JQFDZPPIEQUDNB-ISJBWFOZSA-N", "inchi": "InChI=1S/C29H26N2O10/c1-35-24-8-16(9-25(36-2)28(24)37-3)26-18-10-22-23(40-14-39-22)11-19(18)27-21(13-41-30-27)20(26)12-38-29(32)15-4-6-17(7-5-15)31(33)34/h4-11,20-21,26H,12-14H2,1-3H3/t20-,21-,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H](COC(=O)c3ccc(cc3)[N+](=O)[O-])[C@@H]4CON=C4c5cc6OCOc6cc25"}, {"compound_id": 3237900, "pref_name": "(3-HYDROXY-4,5-DIMETHOXYPHENYL)-(6-HYDROXY-1H-INDOL-3-YL)METHANONE", "inchikey": "AWOJHOZYTSBGDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO5/c1-22-15-6-9(5-14(20)17(15)23-2)16(21)12-8-18-13-7-10(19)3-4-11(12)13/h3-8,18-20H,1-2H3", "smiles": "COc1cc(cc(c1OC)O)C(=O)c1c[nH]c2cc(ccc12)O"}, {"compound_id": 3434463, "pref_name": "(Z)-5-((2-(2-(4-BROMOTHIOPHEN-2-YL)-1-NITROVINYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)-2-CHLOROPYRIDINE HYDROCHLORIC ACID SALT", "inchikey": "NAAZDJZEKSGLTE-FJMCHERXSA-N", "inchi": "InChI=1S/C15H12BrClN4O2S.ClH/c16-11-5-12(24-9-11)6-13(21(22)23)15-18-3-4-20(15)8-10-1-2-14(17)19-7-10;/h1-2,5-7,9H,3-4,8H2;1H/b13-6-;", "smiles": "Cl.[O-][N+](=O)\\C(=C/c1cc(Br)cs1)\\C2=NCCN2Cc3ccc(Cl)nc3"}, {"compound_id": 3219208, "pref_name": "5,6-EPOXY-8,11,14-EICOSATRIENOIC ACID", "inchikey": "VBQNSZQZRAGRIX-YHTMAJSVSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+", "smiles": "CCCCC/C=C/C/C=C/C/C=C/CC1OC1CCCC(O)=O"}, {"compound_id": 3459135, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(4-NITROPHENYL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "KLNRCGSJYFMLFY-VGOFMYFVSA-N", "inchi": "InChI=1S/C24H18N4O4S/c29-22(14-7-16-5-12-19(13-6-16)28(31)32)17-8-10-18(11-9-17)25-23(30)15-33-24-26-20-3-1-2-4-21(20)27-24/h1-14H,15H2,(H,25,30)(H,26,27)/b14-7+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1"}, {"compound_id": 3427197, "pref_name": "O-COUMARIC ACID", "inchikey": "PMOWTIHVNWZYFI-AATRIKPKSA-N", "inchi": "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+", "smiles": "OC(=O)\\C=C\\c1ccccc1O"}, {"compound_id": 3218610, "pref_name": "3,3-DIETHOXYPROPIONONITRILE", "inchikey": "WBOXEOCWOCJQNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-5H2,1-2H3", "smiles": "CCOC(CC#N)OCC"}, {"compound_id": 2127241, "pref_name": "LORCASERIN", "inchikey": "XTTZERNUQAFMOF-QMMMGPOBSA-N", "inchi": "InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1", "smiles": "C[C@H]1CNCCc2ccc(Cl)cc21"}, {"compound_id": 3453815, "pref_name": "N'-ETHOXY-N-(2-ETHOXY-3,5-DIMETHYLPHENYL)FORMIMIDAMIDE", "inchikey": "ALZQAAWYGSSCLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O2/c1-5-16-13-11(4)7-10(3)8-12(13)14-9-15-17-6-2/h7-9H,5-6H2,1-4H3,(H,14,15)", "smiles": "CCO\\N=C\\Nc1cc(C)cc(C)c1OCC"}, {"compound_id": 3441567, "pref_name": "(Z)-13-(4-CHLOROBENZYLOXYIMINO)AZACYCLOHEXADECAN-2-ONE", "inchikey": "CVIOHNVPGUZPIK-DAFNUICNSA-N", "inchi": "InChI=1S/C22H33ClN2O2/c23-20-15-13-19(14-16-20)18-27-25-21-10-7-5-3-1-2-4-6-8-12-22(26)24-17-9-11-21/h13-16H,1-12,17-18H2,(H,24,26)/b25-21-", "smiles": "Clc1ccc(CO\\N=C/2\\CCCCCCCCCCC(=O)NCCC2)cc1"}, {"compound_id": 3198810, "pref_name": "ALUMINUM, HYDROXYBIS(OCTADECANOATO-.KAPPA.O)-", "inchikey": "RDIVANOKKPKCTO-UHFFFAOYSA-K", "inchi": "InChI=1S/2C18H36O2.Al.H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2*2-17H2,1H3,(H,19,20);;1H2/q;;+3;/p-3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O[Al](O)OC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3456703, "pref_name": "1,1,1-TRIFLUORO-3-(2-METHYLBUTYLTHIO)PROPAN-2-ONE", "inchikey": "XWJQWNWJQMREQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13F3OS/c1-3-6(2)4-13-5-7(12)8(9,10)11/h6H,3-5H2,1-2H3", "smiles": "CCC(C)CSCC(=O)C(F)(F)F"}, {"compound_id": 3227846, "pref_name": "TERT-BUTYLPEROXY 2-ETHYLHEXYL CARBONATE", "inchikey": "BRQMAAFGEXNUOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O4/c1-6-8-9-11(7-2)10-15-12(14)16-17-13(3,4)5/h11H,6-10H2,1-5H3", "smiles": "CCCCC(CC)COC(=O)OOC(C)(C)C"}, {"compound_id": 3212334, "pref_name": "3H-PYRAZOL-3-ONE, 2-(3-CHLOROPHENYL)-2,4-DIHYDRO-5-METHYL-", "inchikey": "RIOMUJXIGYZENC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN2O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3", "smiles": "CC1=NN(C(=O)C1)c1cccc(Cl)c1"}, {"compound_id": 3198478, "pref_name": "1,2,5-TRIMETHYLNAPHTHALENE", "inchikey": "KTDQNLIDLMRHCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-9-7-8-12-10(2)5-4-6-13(12)11(9)3/h4-8H,1-3H3", "smiles": "Cc1cccc2c1ccc(C)c2C"}, {"compound_id": 3197797, "pref_name": "TRICHLORO(N,N-DIMETHYLOCTYLAMINE)BORON", "inchikey": "FXWXWPYCGVUYAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23BCl3N/c1-4-5-6-7-8-9-10-15(2,3)11(12,13)14/h4-10H2,1-3H3", "smiles": "CCCCCCCC[N+](C)(C)[B-](Cl)(Cl)Cl"}, {"compound_id": 2123861, "pref_name": "ERLOTINIB HYDROCHLORIDE", "inchikey": "GTTBEUCJPZQMDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H", "smiles": "C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl"}, {"compound_id": 3223118, "pref_name": "(2H-PERFLUOROETHYL)(1H,1H,3H-PERFLUOROPROPYL)ETHER", "inchikey": "HCBRSIIGBBDDCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4F8O/c6-2(7)4(10,11)1-14-5(12,13)3(8)9/h2-3H,1H2", "smiles": "FC(F)C(F)(F)COC(F)(F)C(F)F"}, {"compound_id": 3199253, "pref_name": "5-\u00df-PREGNANE-3-A,11-A,20-\u00df-TRIOL", "inchikey": "CZHLKVQGWWCQEG-UHFFFAOYSA-N", "inchi": "InChI=1/C21H36O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h12-19,22-24H,4-11H2,1-3H3", "smiles": "OC1CCC2(C)C(CCC3C4CCC(C(O)C)C4(C)CC(O)C32)C1"}, {"compound_id": 3254438, "pref_name": "[[4-[(HEPTADECAFLUORONONENYL)OXY]PHENYL]METHYL]PHOSPHONIC ACID", "inchikey": "AIOYDPRIRKONCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8F17O4P/c17-8(9(18)37-7-3-1-6(2-4-7)5-38(34,35)36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,5H2,(H2,34,35,36)/b9-8+", "smiles": "OP(O)(=O)CC1=CC=C(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 2320331, "pref_name": "BROMOPRIDE", "inchikey": "GIYAQDDTCWHPPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)", "smiles": 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"inchikey": "NUNPDAMQSBMCIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H38O2/c31-29-17-9-3-1-7-15(17)25-23-19(11-5-13-21(23)29)28-26-16-8-2-4-10-18(16)30(32)22-14-6-12-20(24(22)26)27(25)28/h15-22,27-28H,1-14H2/t15-,16-,17-,18+,19+,20-,21+,22-,27-,28+/m0/s1", "smiles": "O=c1c2cccc3c4c(c5cccc6c5=c4c4c(cccc4)c6=O)c(=c23)c2ccccc12"}, {"compound_id": 3260811, "pref_name": "2-FORMYL-1-(3-SULPHONATOPROPYL)PYRIDINIUM", "inchikey": "XNYJHHBIOBNSOL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO4S/c11-8-9-4-1-2-5-10(9)6-3-7-15(12,13)14/h1-2,4-5,8H,3,6-7H2", "smiles": "O=CC=1C=CC=C[N+]1CCCS(=O)(=O)[O-]"}, {"compound_id": 3208583, "pref_name": "METHYL 3-METHYL-4-OXOPIPERIDINE-1-CARBOXYLATE", "inchikey": "JWXGBLNGCIGLBH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO3/c1-6-5-9(8(11)12-2)4-3-7(6)10/h6H,3-5H2,1-2H3", "smiles": "O=C(OC)N1CCC(=O)C(C)C1"}, {"compound_id": 2128640, "pref_name": "VECURONIUM", "inchikey": "BGSZAXLLHYERSY-XQIGCQGXSA-N", "inchi": 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"inchi": "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13-", "smiles": "CC(=C/CO)/C=C/C=C(C)C=CC1=C(C)CCCC1(C)C"}, {"compound_id": 3447799, "pref_name": "(E)-2-(2-ACETOXYETHYLIDENE)-4-((1S,2R,4AR,8AR)-5-HYDROXY-5-(HYDROXYMETHYL)-1,2,4A-TRIMETHYLDECAHYDRONAPHTHALEN-1-YL)BUTANE-1,3-DIYL DIACETATE", "inchikey": "PWSPNYARWLOBKT-COJLEWICSA-N", "inchi": "InChI=1S/C26H42O8/c1-17-9-12-25(6)23(8-7-11-26(25,31)16-27)24(17,5)14-22(34-20(4)30)21(15-33-19(3)29)10-13-32-18(2)28/h10,17,22-23,27,31H,7-9,11-16H2,1-6H3/b21-10+/t17-,22?,23-,24+,25-,26?/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)[C@H](CCCC2(O)CO)[C@@]1(C)CC(OC(=O)C)\\C(=C\\COC(=O)C)\\COC(=O)C"}, {"compound_id": 3454729, "pref_name": "2-(ETHYL(PHENYL)AMINO)-5,5-DIMETHYLTHIAZOL-4(5H)-ONE", "inchikey": "IRRAPQVPBWMDBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2OS/c1-4-15(10-8-6-5-7-9-10)12-14-11(16)13(2,3)17-12/h5-9H,4H2,1-3H3", "smiles": 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8-ETHYL-5,6,7,8-TETRAHYDRO-2-(METHYLTHIO)-5-OXOPYRIDO[2,3-D]PYRIMIDINE-6-CARBOXYLATE", "inchikey": "FVWILZVHZREXKA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17N3O3S/c1-4-16-7-9(12(18)19-5-2)10(17)8-6-14-13(20-3)15-11(8)16/h6,9H,4-5,7H2,1-3H3", "smiles": "O=C(OCC)C1C(=O)C2=CN=C(N=C2N(CC)C1)SC"}, {"compound_id": 3209577, "pref_name": "STEAPYRIUM CHLORIDE (SAME AS QUATERNIUM-7)", "inchikey": "VPYQDCKZMHOWFJ-UHFFFAOYSA-O", "inchi": "InChI=1S/C27H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-27(31)32-24-21-28-26(30)25-29-22-18-16-19-23-29/h16,18-19,22-23H,2-15,17,20-21,24-25H2,1H3/p+1", "smiles": "[Cl-].CCCCCCCCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1"}, {"compound_id": 3231294, "pref_name": "C14 ALCOHOL, 2 EO, 6 PO", "inchikey": "WKYGZNJKEUBHIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-21-39-25-31(2)41-27-33(4)43-29-35(6)45-30-36(7)44-28-34(5)42-26-32(3)40-24-23-38-22-20-37/h31-37H,8-30H2,1-7H3", "smiles": "CCCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCO)C)C"}, {"compound_id": 3236878, "pref_name": "MENISDAURIN", "inchikey": "UTHVFIKQCUKKQW-YIVVZXMPSA-N", "smiles": "C1[C@@H](C=C/C(=C/C#N)/[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O"}, {"compound_id": 3199118, "pref_name": "XANTHOMEGNIN", "inchikey": "WICHONPZVIYWIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22O12/c1-9-5-11-7-13-17(23(33)15(11)29(37)41-9)25(35)19(27(39-3)21(13)31)20-26(36)18-14(22(32)28(20)40-4)8-12-6-10(2)42-30(38)16(12)24(18)34/h7-10,33-34H,5-6H2,1-4H3", "smiles": "COC1=C(C(=O)C2=C(O)C3=C(CC(C)OC3=O)C=C2C1=O)C1=C(OC)C(=O)C2=CC3=C(C(=O)OC(C)C3)C(O)=C2C1=O"}, {"compound_id": 3223356, "pref_name": "DI-TERT-BUTYL KETONE", "inchikey": "UIQGEWJEWJMQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-8(2,3)7(10)9(4,5)6/h1-6H3", "smiles": "CC(C)(C)C(=O)C(C)(C)C"}, {"compound_id": 3456075, "pref_name": "(E)-2-(2-(4-ISOPROPYLPHENOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "YCSIOXXYYQLTCG-DYTRJAOYSA-N", 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"inchi": "InChI=1S/C17H22N2/c1-3-14-10-13(11-15(4-2)17(14)19)9-12-5-7-16(18)8-6-12/h5-8,10-11H,3-4,9,18-19H2,1-2H3", "smiles": "CCc1cc(Cc2ccc(N)cc2)cc(CC)c1N"}, {"compound_id": 3456056, "pref_name": "(E)-2-(5-ETHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "YYJJCJYFDBPSPI-KPKJPENVSA-N", "inchi": "InChI=1S/C9H12N4O3/c1-3-6-4-8(13-16-6)11-9(14)7(5-10)12-15-2/h6H,3-4H2,1-2H3,(H,11,13,14)/b12-7+", "smiles": "CCC1CC(=NO1)NC(=O)\\C(=N\\OC)\\C#N"}, {"compound_id": 3208349, "pref_name": "(E)-HEPT-4-ENAL", "inchikey": "VVGOCOMZRGWHPI-ONEGZZNKSA-N", "inchi": "InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3+", "smiles": "CC/C=C/CCC=O"}, {"compound_id": 3429221, "pref_name": "12-(2-AMINO-ETHYL)-2,3-DIMETHOXY-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE", "inchikey": "QOVVSZDKEQNEBI-UHFFFAOYSA-N", "inchi": 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"pref_name": "1-VINYLIMIDAZOLIDIN-2-ONE", "inchikey": "UNMSMHCTGCYBJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O/c1-2-7-4-3-6-5(7)8/h2H,1,3-4H2,(H,6,8)", "smiles": "C=CN1CCNC1=O"}, {"compound_id": 3254496, "pref_name": "GLIOROSEIN", "inchikey": "OTGRRZBXIQUVOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c1-5-6(2)8(12)10(14-4)9(13-3)7(5)11/h5-6H,1-4H3", "smiles": "CC1C(C(=O)C(=C(C1=O)OC)OC)C"}, {"compound_id": 3251439, "pref_name": "4-(TRIFLUOROMETHYL)BENZHYDRAZIDE", "inchikey": "GKBDXTNCBPZMFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(14)13-12/h1-4H,12H2,(H,13,14)", "smiles": "NNC(=O)c1ccc(cc1)C(F)(F)F"}, {"compound_id": 3452047, "pref_name": "4,6-DIACETYL-1,3-DI(2-NITROPHENYLCARBONYLOXY)BENZENE", "inchikey": "HGVJJJNQJAKJNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2O10/c1-13(27)17-11-18(14(2)28)22(36-24(30)16-8-4-6-10-20(16)26(33)34)12-21(17)35-23(29)15-7-3-5-9-19(15)25(31)32/h3-12H,1-2H3", "smiles": "CC(=O)c1cc(C(=O)C)c(OC(=O)c2ccccc2[N+](=O)[O-])cc1OC(=O)c3ccccc3[N+](=O)[O-]"}, {"compound_id": 3213971, "pref_name": "(E)-TETRAHYDRO-2,2-DIMETHYL-5-(1-METHYL-1-PROPENYL)FURAN", "inchikey": "LPEYLSKLVYWOEQ-VMPITWQZSA-N", "inchi": "InChI=1/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3", "smiles": "CC=C(/C)C1CCC(C)(C)O1"}, {"compound_id": 3233865, "pref_name": "3-(PERFLUORO(13-METHYLTETRADECYL))-2-HYDROXYPROPYL DIHYDROGEN PHOSPHATE", "inchikey": "PPWMMKOULSCBKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H8F31O5P/c19-4(20,1-3(50)2-54-55(51,52)53)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)15(40,41)13(36,37)11(32,33)9(28,29)7(24,25)5(21,17(44,45)46)18(47,48)49/h3,50H,1-2H2,(H2,51,52,53)", "smiles": "C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(CO[P](=O)(O)O)O"}, {"compound_id": 2124988, "pref_name": "PIPERACETAZINE", "inchikey": "BTFMCMVEUCGQDX-UHFFFAOYSA-N", "inchi": 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"[Li+].[Li+].[Li+].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[F-].[F-].[F-].[F-].[Na+].[Na+].[Na+].[Mg+2].[Mg+2].[Mg+2]"}, {"compound_id": 3435830, "pref_name": "4-HYDROXY-3-(3-(4-NITROPHENYL)ACRYLOYL)-2H-CHROMEN-2-ONE ", "inchikey": "RWOYCPJCYPMMAL-JXMROGBWSA-N", "inchi": "InChI=1S/C18H11NO6/c20-14(10-7-11-5-8-12(9-6-11)19(23)24)16-17(21)13-3-1-2-4-15(13)25-18(16)22/h1-10,21H/b10-7+", "smiles": "OC1=C(C(=O)\\C=C\\c2ccc(cc2)[N+](=O)[O-])C(=O)Oc3ccccc13"}, {"compound_id": 3207339, "pref_name": "2,4(1H,3H)-PYRIMIDINEDIONE, 5,6-DIAMINO-1,3-DIMETHYL-", "inchikey": "BGQNOPFTJROKJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N4O2/c1-9-4(8)3(7)5(11)10(2)6(9)12/h7-8H2,1-2H3", "smiles": "Cn1c(=O)n(C)c(=O)c(N)c1N"}, {"compound_id": 3197333, "pref_name": "1-PHENYL-1-(2-PHENYLPROPYL)INDAN", "inchikey": "IMTUFPZDVRZSBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H24/c1-19(20-10-4-2-5-11-20)18-24(22-13-6-3-7-14-22)17-16-21-12-8-9-15-23(21)24/h2-15,19H,16-18H2,1H3", "smiles": 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"CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NCC(N)=O"}, {"compound_id": 3438585, "pref_name": "1-(1-PHENYLBUT-3-ENYL)NAPHTHALEN-2-OL", "inchikey": "WOQLUFYRGPASBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O/c1-2-8-17(15-9-4-3-5-10-15)20-18-12-7-6-11-16(18)13-14-19(20)21/h2-7,9-14,17,21H,1,8H2", "smiles": "Oc1ccc2ccccc2c1C(CC=C)c3ccccc3"}, {"compound_id": 3213762, "pref_name": "LINOLEOYL-COENZYME A", "inchikey": "YECLLIMZHNYFCK-RQHJKPPISA-N", "inchi": "InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8+,12-11+/t28-,32-,33-,34+,38-/m1/s1", "smiles": "CCCCC/C=C/C/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23"}, {"compound_id": 3215564, "pref_name": "3\u00df,17A-DIHYDROXYPREGN-5-ENE-21-CARBOXYLIC ACID &LT", "inchikey": "XBSQQVJXPODPRW-UHFFFAOYSA-N", "inchi": "InChI=1/C22H32O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3,15-18,23H,4-13H2,1-2H3", "smiles": "O=C1OC2(CC1)CCC3C4CC=C5CC(O)CCC5(C)C4CCC32C"}, {"compound_id": 2321653, "pref_name": "DEXBROMPHENIRAMINE", "inchikey": "ZDIGNSYAACHWNL-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1", "smiles": "CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1"}, {"compound_id": 3235035, "pref_name": "C12 ALCOHOL, PREDOMINATELY LINEAR 28 EO", "inchikey": "SRZRSAXKXVFPFA-UHFFFAOYSA-N", "inchi": 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"O=C(OCCCCCCCCC=CCCCCCCCC)CC(O)C(=O)OCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 2321226, "pref_name": "MK-2461", "inchikey": "JGEBLDKNWBUGRZ-HXUWFJFHSA-N", "inchi": "InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1", "smiles": "CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1"}, {"compound_id": 3207154, "pref_name": "2-(HYDROXYMETHYL)-6-(NONYLOXY)OXANE-3,4,5-TRIOL", "inchikey": "QFAPUKLCALRPLH-UXXRCYHCSA-N", "inchi": "InChI=1S/C15H30O6/c1-2-3-4-5-6-7-8-9-20-15-14(19)13(18)12(17)11(10-16)21-15/h11-19H,2-10H2,1H3/t11-,12-,13+,14-,15-/m1/s1", "smiles": "CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3253364, "pref_name": "OCTADECANOIC ACID, 2-OCTYLDODECYL ESTER", "inchikey": "HXVCOQUDJKMJQY-UHFFFAOYSA-N", "inchi": 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"pref_name": "TRANS-4-(4-CHLOROPHENYL)-4-HYDROXY-N,N-DIMETHYL-ALPHA,ALPHA-DIPHENYL-1-PIPERIDINEBUTANAMIDE,1-OXIDE.", "inchikey": "KXVSBTJVTUVNPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3", "smiles": "CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 2128637, "pref_name": "VATALANIB", "inchikey": "YCOYDOIWSSHVCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)", "smiles": "Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1"}, {"compound_id": 3441013, "pref_name": "METHYL 3-(3,5-DIMETHOXYPHENYL)PROPANOATE", "inchikey": "ODWCJVBYGGXGSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-14-10-6-9(4-5-12(13)16-3)7-11(8-10)15-2/h6-8H,4-5H2,1-3H3", "smiles": "COC(=O)CCc1cc(OC)cc(OC)c1"}, {"compound_id": 3243077, "pref_name": "AVE3295", "inchikey": "VYUUPUMKBLIKJV-NRFANRHFSA-N", "inchi": "InChI=1S/C25H22FN3O3S/c1-2-21(17-8-4-3-5-9-17)28-25(30)20-16-19(26)13-14-22(20)29-33(31,32)23-12-6-10-18-11-7-15-27-24(18)23/h3-16,21,29H,2H2,1H3,(H,28,30)/t21-/m0/s1", "smiles": "CCC(C1=CC=CC=C1)NC(=O)C2=C(C=CC(=C2)F)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4"}, {"compound_id": 3193002, "pref_name": "BENZENESULFONAMIDE, 4-CHLORO-N,N-DIMETHYL-", "inchikey": "QFNLRDMGDKMXBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClNO2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,1-2H3", "smiles": "CN(C)S(=O)(=O)c1ccc(Cl)cc1"}, {"compound_id": 3246252, "pref_name": "3-PHENYLPROPYL BENZOATE", "inchikey": "ONPVMQLRVWKFFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2", "smiles": "O=C(OCCCc1ccccc1)c1ccccc1"}, {"compound_id": 3260070, "pref_name": "ACETAMIDE, N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-(DIMETHYLAMINO)-4-METHOXYPHENYL]-", "inchikey": "GBPDMIVQWNYIEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17BrN6O6/c1-9(25)19-12-7-14(22(2)3)16(30-4)8-13(12)20-21-17-11(18)5-10(23(26)27)6-15(17)24(28)29/h5-8H,1-4H3,(H,19,25)/b21-20+", "smiles": "COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(C)C"}, {"compound_id": 3244766, "pref_name": "6,7-DIHYDROXYBERGAMOTTIN", "inchikey": "VDZZXXJFQJNSPL-RVDMUPIBSA-N", "inchi": "InChI=1S/C23H28O5/c1-15(7-9-20(24)23(2,3)4)11-13-27-22-16-6-5-12-26-18(16)14-19-17(22)8-10-21(25)28-19/h5-6,8,10-11,14,20,24H,7,9,12-13H2,1-4H3/b15-11+", "smiles": "CC(CCC(O)C(C)(C)C)=C/COC1=C2C=CC(=O)OC2=CC2=C1C=CCO2"}, {"compound_id": 3228074, "pref_name": "N-METHYL 7-HYDROXY-4-(AMINOMETHYL)-COUMARIN", "inchikey": "JQLGMEHNJJQLNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO3/c1-12-6-7-4-11(14)15-10-5-8(13)2-3-9(7)10/h2-5,12-13H,6H2,1H3", "smiles": "CNCc1cc(=O)oc2cc(ccc12)O"}, {"compound_id": 3437461, "pref_name": "5-AMINO-1,3-DIPHENYL-1H-PYRAZOLE-4-CARBALDEHYDE", "inchikey": "ZTJGLCUCUXIJGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O/c17-16-14(11-20)15(12-7-3-1-4-8-12)18-19(16)13-9-5-2-6-10-13/h1-11H,17H2", "smiles": "Nc1c(C=O)c(nn1c2ccccc2)c3ccccc3"}, {"compound_id": 3209492, "pref_name": "HEXYL ACETOACETATE", "inchikey": "QNZLAXONNWOLJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h3-8H2,1-2H3", "smiles": "CCCCCCOC(=O)CC(=O)C"}, {"compound_id": 3203940, "pref_name": "IPAZILIDE", "inchikey": "PRHCHMGCDBUACR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N4O/c1-3-27(4-2)17-11-16-25-23(29)19-28-24(21-14-9-6-10-15-21)22(18-26-28)20-12-7-5-8-13-20/h5-10,12-15,18H,3-4,11,16-17,19H2,1-2H3,(H,25,29)", "smiles": "CCN(CC)CCCNC(=O)Cn1ncc(c2ccccc2)c1c3ccccc3"}, {"compound_id": 3234216, "pref_name": "2-PHENOXYETHANAMINE", "inchikey": "IMLAIXAZMVDRGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2", "smiles": "[NH3+]CCOc1ccccc1"}, {"compound_id": 3440242, "pref_name": "(E)-METHYL 2-(2-((3-(1-ACETYL-5-(2-FLUOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "PGADQQHSVZYDJI-XIEYBQDHSA-N", "inchi": "InChI=1S/C29H27FN2O5/c1-19(33)32-28(24-13-6-7-14-26(24)30)16-27(31-32)20-10-8-11-22(15-20)37-17-21-9-4-5-12-23(21)25(18-35-2)29(34)36-3/h4-15,18,28H,16-17H2,1-3H3/b25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C3=NN(C(C3)c4ccccc4F)C(=O)C"}, {"compound_id": 3259070, "pref_name": "N-(BENZYLOXYCARBONYL)-S-PHENYL-L-CYSTEINE", "inchikey": "ISBOGFMUFMJWEP-HNNXBMFYSA-N", "inchi": "InChI=1S/C17H17NO4S/c19-16(20)15(12-23-14-9-5-2-6-10-14)18-17(21)22-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1", "smiles": "[O-]C(=O)[C@H](CSc1ccccc1)NC(=O)OCc2ccccc2"}, {"compound_id": 3193861, "pref_name": "ACETAMIDE, N-[5-[BIS(2-HYDROXYETHYL)AMINO]-2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]-", "inchikey": "ZGEDNLYBHOQTOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN6O8/c1-11(29)21-14-9-16(24(3-5-27)4-6-28)18(34-2)10-15(14)22-23-19-13(20)7-12(25(30)31)8-17(19)26(32)33/h7-10,27-28H,3-6H2,1-2H3,(H,21,29)/b23-22+", "smiles": "COc1cc(N=Nc2c(Cl)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CCO)CCO"}, {"compound_id": 3430727, "pref_name": "1-TERT-BUTYL-7-(4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "CWJHJZNSRNLRTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N4O7/c1-23(2,3)26-13-15(22(30)31)20(28)14-11-18(27(32)33)17(12-16(14)26)24-6-8-25(9-7-24)21(29)19-5-4-10-34-19/h4-5,10-13H,6-9H2,1-3H3,(H,30,31)", "smiles": "CC(C)(C)N1C=C(C(=O)O)C(=O)c2cc(c(cc12)N3CCN(CC3)C(=O)c4occc4)[N+](=O)[O-]"}, {"compound_id": 3436506, "pref_name": "2-[(Z)-(4-CHLOROPHENYL)METHYLIDENE]-N,N-BIS(PHENYLMETHYL)HYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "CCWCBKSFRMJCEK-IWIPYMOSSA-N", "inchi": "InChI=1S/C22H20ClN3S/c23-21-13-11-18(12-14-21)15-24-25-22(27)26(16-19-7-3-1-4-8-19)17-20-9-5-2-6-10-20/h1-15H,16-17H2,(H,25,27)/b24-15-", "smiles": "Clc1ccc(\\C=N/NC(=S)N(Cc2ccccc2)Cc3ccccc3)cc1"}, {"compound_id": 3258949, "pref_name": "2-NONYNOIC ACID, 2-PROPENYL ESTER", "inchikey": "LBOWPISEXWHMQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-3-5-6-7-8-9-10-12(13)14-11-4-2/h4H,2-3,5-8,11H2,1H3", "smiles": "CCCCCCC#CC(=O)OCC=C"}, {"compound_id": 3213777, "pref_name": "3H-INDOLE, 5-CHLORO-2,3,3-TRIMETHYL-", "inchikey": "GSKATGIMEUGNJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClN/c1-7-11(2,3)9-6-8(12)4-5-10(9)13-7/h4-6H,1-3H3", "smiles": "CC1=Nc2c(cc(Cl)cc2)C1(C)C"}, {"compound_id": 2126984, "pref_name": "ILORASERTIB", "inchikey": "WPHKIQPVPYJNAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)", "smiles": "Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12"}, {"compound_id": 3254665, "pref_name": "CYCLOPENTANONE, 2-(4-METHYLPENTYLIDENE)-", "inchikey": "VVHLWZHKGNSZQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-9(2)5-3-6-10-7-4-8-11(10)12/h6,9H,3-5,7-8H2,1-2H3/b10-6+", "smiles": "CC(C)CC/C=C/1CCCC1=O"}, {"compound_id": 3245297, "pref_name": "1,2-ETHANEDIAMINE, N-ETHYL-", "inchikey": "SCZVXVGZMZRGRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3", "smiles": "CC[NH2+]CC[NH3+]"}, {"compound_id": 3211997, "pref_name": "CARBAMIC ACID, N-[(DIMETHYLAMINO)IMINOMETHYL]-N-METHYL-, ETHYL ESTER,", "inchikey": "FLSYZJCLUHHCJE-SOFGYWHQSA-N", "inchi": "InChI=1S/C7H15N3O2/c1-5-12-7(11)10(4)6-8-9(2)3/h6H,5H2,1-4H3/b8-6+", "smiles": "[H+].[Cl-].CCOC(=O)N(C)/C=N/N(C)C"}, {"compound_id": 3428294, "pref_name": "2-(4-METHOXY-BENZYL)-NAPHTHALEN-1-OL ", "inchikey": "QIQNXBWLJRFKQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O2/c1-20-16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-11,19H,12H2,1H3", "smiles": "COc1ccc(Cc2ccc3ccccc3c2O)cc1"}, {"compound_id": 3251948, "pref_name": "5-(AMINOSULPHONYL)-N-[(1-ETHYL-2-PYRROLIDINYL)METHYL]-2,3-DIMETHOXYBENZAMIDE", "inchikey": "VTFRBNGFKHGVAV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H25N3O5S/c1-4-19-7-5-6-11(19)10-18-16(20)13-8-12(25(17,21)22)9-14(23-2)15(13)24-3/h8-9,11H,4-7,10H2,1-3H3,(H,18,20)(H2,17,21,22)", "smiles": "O=C(NCC1N(CC)CCC1)C2=CC(=CC(OC)=C2OC)S(=O)(=O)N"}, {"compound_id": 3198258, "pref_name": "4,4'-BIS[(4,6-DIAMINO-1,3,5-TRIAZIN-2-YL)AMINO]STILBENE-2,2'-DISULPHONIC ACID", "inchikey": "PHXYKRIGWBYQSI-OWOJBTEDSA-N", "inchi": "InChI=1/C20H20N12O6S2/c21-15-27-16(22)30-19(29-15)25-11-5-3-9(13(7-11)39(33,34)35)1-2-10-4-6-12(8-14(10)40(36,37)38)26-20-31-17(23)28-18(24)32-20/h1-8H,(H,33,34,35)(H,36,37,38)(H5,21,22,25,27,29,30)(H5,23,24,26,28,31,32)", "smiles": "Nc1nc(N)nc(Nc2ccc(C=Cc3ccc(Nc4nc(N)nc(N)n4)cc3S(=O)(=O)O)c(c2)S(=O)(=O)O)n1"}, {"compound_id": 3434269, "pref_name": "2-(3-ETHYL-1-METHYL-1H-PYRAZOL-5-YL)-4-(4-PHENOXYPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "BQJWYYOVDIDGPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O2/c1-3-16-13-20(24(2)23-16)21-22-19(14-25-21)15-9-11-18(12-10-15)26-17-7-5-4-6-8-17/h4-13,19H,3,14H2,1-2H3", "smiles": "CCc1cc(C2=NC(CO2)c3ccc(Oc4ccccc4)cc3)n(C)n1"}, {"compound_id": 3450413, "pref_name": "3-AMINO-2-((2,4-DICHLOROPHENOXY)METHYL)-6,7-DIMETHOXY-3H-QUINAZOLIN-4-ONE", "inchikey": "DSWMSAHVSFXXAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl2N3O4/c1-24-14-6-10-12(7-15(14)25-2)21-16(22(20)17(10)23)8-26-13-4-3-9(18)5-11(13)19/h3-7H,8,20H2,1-2H3", "smiles": "COc1cc2N=C(COc3ccc(Cl)cc3Cl)N(N)C(=O)c2cc1OC"}, {"compound_id": 3448313, "pref_name": "(2S)-1-CYANO-2-HYDROXY-3-BUTENE", "inchikey": "PBCLOVRWBLGJQA-RXMQYKEDSA-N", "inchi": "InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2/t5-/m1/s1", "smiles": "O[C@@H](CC#N)C=C"}, {"compound_id": 3261777, "pref_name": "CYCLOHEXANE-1,2,4-TRIYLTRIS(ETHYLENE)", "inchikey": "KTRQRAQRHBLCSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18/c1-4-10-7-8-11(5-2)12(6-3)9-10/h4-6,10-12H,1-3,7-9H2", "smiles": "C=CC1CCC(C=C)C(C=C)C1"}, {"compound_id": 3238976, "pref_name": "HEPTYL 12-HYDROXYOLEATE", "inchikey": "JYZMEVOAJGJTKL-LGMDPLHJSA-N", "inchi": "InChI=1/C25H48O3/c1-3-5-7-15-19-23-28-25(27)22-18-14-12-10-9-11-13-17-21-24(26)20-16-8-6-4-2/h13,17,24,26H,3-12,14-16,18-23H2,1-2H3", "smiles": "O=C(OCCCCCCC)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3230433, "pref_name": "BENZENEACETALDEHYDE, .ALPHA.-(2-PHENYLETHYLIDENE)-", "inchikey": "AXZDPAXJQHIRTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O/c17-13-16(15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10,12-13H,11H2/b16-12-", "smiles": "O=C/C(=C/Cc1ccccc1)/c1ccccc1"}, {"compound_id": 3458010, "pref_name": "4-((4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7YL)AMINO)BENZOIC ACID", "inchikey": "BVNUDOFFHCUMET-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O3/c1-10-8-16(20)19-15-9-13(6-7-14(10)15)18-12-4-2-11(3-5-12)17(21)22/h2-9,18H,1H3,(H,19,20)(H,21,22)", "smiles": "CC1=CC(=O)Nc2cc(Nc3ccc(cc3)C(=O)O)ccc12"}, {"compound_id": 3244936, "pref_name": "TITANIUM, BIS(LACTATO)OXO-", "inchikey": "UDZFXNUPTYGCAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/2C3H6O3.O.Ti/c2*1-2(4)3(5)6;;/h2*2,4H,1H3,(H,5,6);;", "smiles": "CC(C(=O)O)O.CC(C(=O)O)O.O=[Ti]"}, {"compound_id": 3256975, "pref_name": "BENZOIC ACID, 2,2'-(DIOXYDICARBONYL)BIS-", "inchikey": "DEQYKFQEQDSGBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10O8/c17-13(18)9-5-1-3-7-11(9)15(21)23-24-16(22)12-8-4-2-6-10(12)14(19)20/h1-8H,(H,17,18)(H,19,20)", "smiles": "OC(=O)c1c(cccc1)C(=O)OOC(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 2319971, "pref_name": "ST1535", "inchikey": "CYYQMAWUIRPCNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)", "smiles": "CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1"}, {"compound_id": 3450675, "pref_name": "1-(3-CHLOROPHENOXY)BUTAN-2-YL-(R)-1-PHENYLETHYLCARBAMATE", "inchikey": "RVJWPYWAHBKUIO-XPCCGILXSA-N", "inchi": "InChI=1S/C19H22ClNO3/c1-3-17(13-23-18-11-7-10-16(20)12-18)24-19(22)21-14(2)15-8-5-4-6-9-15/h4-12,14,17H,3,13H2,1-2H3,(H,21,22)/t14-,17?/m1/s1", "smiles": "CCC(COc1cccc(Cl)c1)OC(=O)N[C@H](C)c2ccccc2"}, {"compound_id": 2128489, "pref_name": "TIVOZANIB HYDROCHLORIDE", "inchikey": "RQXMKRRBJITKRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN4O5.ClH.H2O/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18;;/h4-11H,1-3H3,(H2,25,26,27,28);1H;1H2", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC.Cl.O"}, {"compound_id": 3236432, "pref_name": "SITALIDONE", "inchikey": "PGKMOQNZLQCYGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29ClN2O5S/c1-13(2)17-11-16(12-18(14(3)4)22(17)28)25-32(30,31)20-10-15(6-7-19(20)24)23(29)9-8-21(27)26(23)5/h6-7,10-14,25,28-29H,8-9H2,1-5H3", "smiles": "CC(C)c1cc(N[S](=O)(=O)c2cc(ccc2Cl)C3(O)CCC(=O)N3C)cc(C(C)C)c1O"}, {"compound_id": 3196061, "pref_name": "N,N'-DI-TERT-BUTYLETHANE-1,2-DIAMINE", "inchikey": "KGHYGBGIWLNFAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2/c1-9(2,3)11-7-8-12-10(4,5)6/h11-12H,7-8H2,1-6H3", "smiles": "CC(C)(C)NCCNC(C)(C)C"}, {"compound_id": 3431420, "pref_name": "5-(3-(HYDROXYAMINO)-3-OXOPROP-1-ENYL)-1-METHYL-1H-PYRROLE-3-CARBONYL CHLORIDE", "inchikey": "MGIATOVLCOCJOP-NSCUHMNNSA-N", "inchi": "InChI=1S/C9H9ClN2O3/c1-12-5-6(9(10)14)4-7(12)2-3-8(13)11-15/h2-5,15H,1H3,(H,11,13)/b3-2+", "smiles": "Cn1cc(cc1\\C=C\\C(=O)NO)C(=O)Cl"}, {"compound_id": 3256816, "pref_name": "STEARIC ACID", "inchikey": "QIQXTHQIDYTFRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3257165, "pref_name": "ALTERTOXIN-III", "inchikey": "CJGDIPRCPKGNLW-AHYXFKKWSA-N", "inchi": "InChI=1S/C20H12O6/c21-7-3-1-5-9-12(18-20(26-18)15(23)13(7)9)6-2-4-8(22)14-10(6)11(5)17-19(25-17)16(14)24/h1-4,11-12,17-22H/t11-,12-,17+,18+,19-,20-/m0/s1", "smiles": "C1=CC(=C2C3=C1[C@@H]4[C@@H]5[C@@H](O5)C(=O)C6=C(C=CC(=C46)[C@@H]3[C@@H]7[C@H](C2=O)O7)O)O"}, {"compound_id": 3208980, "pref_name": "SPA-15DC", "inchikey": "XBEVYKVBIAOJPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36O7S/c24-22(25)13-9-5-1-3-7-11-19(12-8-4-2-6-10-14-23(26)27)20-15-17-21(18-16-20)31(28,29)30/h15-19H,1-14H2,(H,24,25)(H,26,27)(H,28,29,30)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCCCCCC(=O)O)CCCCCCCC(=O)O"}, {"compound_id": 3247233, "pref_name": "N-(M-HYDROXYPHENYL)-P-TOLUENESULPHONAMIDE", "inchikey": "JKRIULAJORWCLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO3S/c1-10-5-7-13(8-6-10)18(16,17)14-11-3-2-4-12(15)9-11/h2-9,14-15H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1cccc(O)c1"}, {"compound_id": 3234164, "pref_name": "1,2-O-(ISOPROPYLIDENE)-3-O-METHYL-A-D-XYLO-PENTODIALDO-1,4-FURANOSE", "inchikey": "BFEXGNFZCNYWCG-ULAWRXDQSA-N", "inchi": "InChI=1/C9H14O5/c1-9(2)13-7-6(11-3)5(4-10)12-8(7)14-9/h4-8H,1-3H3", "smiles": "O=CC1OC2OC(OC2C1OC)(C)C"}, {"compound_id": 2126457, "pref_name": "DEXTROMETHORPHAN HYDROBROMIDE", "inchikey": "STTADZBLEUMJRG-IKNOHUQMSA-N", "inchi": "InChI=1S/C18H25NO.BrH.H2O/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H;1H2/t15-,17+,18+;;/m1../s1", "smiles": "Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.O"}, {"compound_id": 3232003, "pref_name": "ZIPEPROL", "inchikey": "VSTNNAYSCJQCQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3", "smiles": "COC(CN1CCN(CC(O)C(OC)c2ccccc2)CC1)c1ccccc1"}, {"compound_id": 3233524, "pref_name": "5-NITRO-2-PHENOXYTOLUENE ALPHA-SULPHONAMIDE", "inchikey": "YKCBEQBMEBKXJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O5S/c14-21(18,19)9-10-8-11(15(16)17)6-7-13(10)20-12-4-2-1-3-5-12/h1-8H,9H2,(H2,14,18,19)", "smiles": "NS(=O)(=O)Cc1c(Oc2ccccc2)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3234817, "pref_name": "2-[2-[2-(4-CHLOROPHENYL)-1-METHYL-1H-INDOL-3-YL]VINYL]-5-(METHOXYCARBONYL)-1,3,3-TRIMETHYL-3H-INDOLIUM IODIDE", "inchikey": "CIPGJJFERNKQAI-UHFFFAOYSA-M", "inchi": "InChI=1/C30H28ClN2O2.HI/c1-30(2)24-18-20(29(34)35-5)12-16-26(24)32(3)27(30)17-15-23-22-8-6-7-9-25(22)33(4)28(23)19-10-13-21(31)14-11-19;/h6-18H,1-5H3;1H/q+1;/p-1", "smiles": "[I-].O=C(OC)C=1C=CC2=C(C1)C(C(C=CC=3C=4C=CC=CC4N(C3C=5C=CC(Cl)=CC5)C)=[N+]2C)(C)C"}, {"compound_id": 3214707, "pref_name": "(Z)-1-[1-CHLORO-2-(4-ETHOXYPHENYL)VINYL]-4-OCTYLBENZENE", "inchikey": "GSDUCZGRMDRJKE-CLCOLTQESA-N", "inchi": "InChI=1/C24H31ClO/c1-3-5-6-7-8-9-10-20-11-15-22(16-12-20)24(25)19-21-13-17-23(18-14-21)26-4-2/h11-19H,3-10H2,1-2H3", "smiles": "ClC(=CC1=CC=C(OCC)C=C1)C2=CC=C(C=C2)CCCCCCCC"}, {"compound_id": 3455277, "pref_name": "3-(3-CHLOROBENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "PXSVKWGWNHMIEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClF3N2O/c1-12-8-17(14-5-3-6-15(10-14)19(21,22)23)18(25-24-12)26-11-13-4-2-7-16(20)9-13/h2-10H,11H2,1H3", "smiles": "Cc1cc(c(OCc2cccc(Cl)c2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3231031, "pref_name": "1-EICOSANOL", "inchikey": "BTFJIXJJCSYFAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCO"}, {"compound_id": 3428379, "pref_name": "NICOTINIC ACID HYDRAZIDE", "inchikey": "KFUSANSHCADHNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)", "smiles": "NNC(=O)c1cccnc1"}, {"compound_id": 3457611, "pref_name": "ACONITANE-4,8,9-TRIOL,20-ETHYL-1,14,16-TRIMETHOXY-(1-ALPHA,14-ALPHA,16-BETA)", "inchikey": "ZBSZKFYYJKXUHF-NJZAXDORSA-N", "inchi": "InChI=1S/C23H37NO6/c1-5-24-11-20(25)7-6-17(29-3)22-15(20)9-13(18(22)24)21(26)10-14(28-2)12-8-16(22)23(21,27)19(12)30-4/h12-19,25-27H,5-11H2,1-4H3/t12-,13-,14+,15-,16+,17+,18?,19+,20-,21+,22+,23+/m1/s1", "smiles": "CCN1C[C@]2(O)CC[C@H](OC)[C@@]34[C@@H]2C[C@H](C13)[C@@]5(O)C[C@H](OC)[C@H]6C[C@@H]4[C@]5(O)[C@H]6OC"}, {"compound_id": 3432392, "pref_name": "N4,N5-DIPROPYL-3-((PYRIDIN-4-YLTHIO)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "VLVDAFJVDWIWPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O3S/c1-3-7-19-16(22)14-13(11-25-12-5-9-18-10-6-12)21-24-15(14)17(23)20-8-4-2/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,19,22)(H,20,23)", "smiles": "CCCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCC"}, {"compound_id": 3245928, "pref_name": "(3-CHLORO-4-METHYLPHENYL)HYDRAZINE MONOHYDROCHLORIDE", "inchikey": "DQDFVQJOXLGGBL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9ClN2.ClH/c1-5-2-3-6(10-9)4-7(5)8;/h2-4,10H,9H2,1H3;1H", "smiles": "Cl.ClC1=CC(=CC=C1C)NN"}, {"compound_id": 3230731, "pref_name": "BUTAN-2-ONE O,O',O''-(VINYLSILYLIDYNE)TRIOXIME", "inchikey": "WXWYJCSIHQKADM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27N3O3Si/c1-8-12(5)15-18-21(11-4,19-16-13(6)9-2)20-17-14(7)10-3/h11H,4,8-10H2,1-3,5-7H3", "smiles": "N(O[Si](ON=C(C)CC)(ON=C(C)CC)C=C)=C(C)CC"}, {"compound_id": 3255754, "pref_name": "4,4,4-TRICHLOROBUTYRIC ACID", "inchikey": "KXPULUVMTDIQOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5Cl3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)", "smiles": "OC(=O)CCC(Cl)(Cl)Cl"}, {"compound_id": 3449239, "pref_name": "3-METHYL-2-PROPYLQUINOLIN-4-YL ACETATE", "inchikey": "IPGXXQCARNNSCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO2/c1-4-7-13-10(2)15(18-11(3)17)12-8-5-6-9-14(12)16-13/h5-6,8-9H,4,7H2,1-3H3", "smiles": "CCCc1nc2ccccc2c(OC(=O)C)c1C"}, {"compound_id": 3210650, "pref_name": "ACETONITRILE, O-TOLYL-", "inchikey": "WMGVPDQNPUQRND-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3", "smiles": "Cc1ccccc1CC#N"}, {"compound_id": 3256584, "pref_name": "4-[[3-[[(3-CARBOXY-1-OXOALLYL)AMINO]METHYL]-3,5,5-TRIMETHYLCYCLOHEXYL]AMINO]-4-OXO-2-BUTENOIC ACID", "inchikey": "OSMXVZQQWFMTPK-NNUXYFOWSA-N", "inchi": "InChI=1/C18H26N2O6/c1-17(2)8-12(20-14(22)5-7-16(25)26)9-18(3,10-17)11-19-13(21)4-6-15(23)24/h4-7,12H,8-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)", "smiles": "O=C(O)C=CC(=O)NCC1(C)CC(NC(=O)C=CC(=O)O)CC(C)(C)C1"}, {"compound_id": 3215648, "pref_name": "TRIPHENYLTHIOANTIMONATE", "inchikey": "MHVYMFVTMRDLJG-UHFFFAOYSA-K", "inchi": "InChI=1S/3C6H6S.Sb/c3*7-6-4-2-1-3-5-6;/h3*1-5,7H;/q;;;+3/p-3", "smiles": "S([Sb](SC1=CC=CC=C1)SC1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3220647, "pref_name": "4-AMINO-A-(4-AMINOCYCLOHEXYL)CYCLOHEXYLMETHYL CARBAMATE", "inchikey": "WTRTWNXSQAXYMT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27N3O2/c15-11-5-1-9(2-6-11)13(19-14(17)18)10-3-7-12(16)8-4-10/h9-13H,1-8,15-16H2,(H2,17,18)", "smiles": "O=C(OC(C1CCC(N)CC1)C2CCC(N)CC2)N"}, {"compound_id": 3252154, "pref_name": "SODIUM [3-(4-BENZAMIDO-6-METHOXY-M-TOLYL)-1-METHYL-2-TRIAZENO]ACETATE", "inchikey": "YHKSAWBGZZDDEA-UHFFFAOYSA-M", "inchi": "InChI=1/C18H20N4O4.Na/c1-12-9-15(20-21-22(2)11-17(23)24)14(10-16(12)26-3)19-18(25)13-7-5-4-6-8-13;/h4-10H,11H2,1-3H3,(H,19,25)(H,23,24);/q;+1/p-1", "smiles": "COc1cc(NC(=O)c2ccccc2)c(cc1C)N=NN(C)CC(=O)O[Na]"}, {"compound_id": 3429746, "pref_name": "N-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)ETHANAMINE ", "inchikey": "ORVDFXFQIBURPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17BrClNO/c1-2-19-10-13-9-14(17)5-8-16(13)20-11-12-3-6-15(18)7-4-12/h3-9,19H,2,10-11H2,1H3", "smiles": "CCNCc1cc(Br)ccc1OCc2ccc(Cl)cc2"}, {"compound_id": 3221055, "pref_name": "D-(-)-LYXOSE", "inchikey": "SRBFZHDQGSBBOR-AGQMPKSLSA-N", "inchi": "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1", "smiles": "C1C(C(C(C(O1)O)O)O)O"}, {"compound_id": 3241276, "pref_name": "BENZENESULFONIC ACID, 4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-", "inchikey": "JDBGDMZILOWAHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl2N4O3S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)19(16,17)18/h1-4H,(H,16,17,18)(H,12,13,14,15)", "smiles": "OS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1"}, {"compound_id": 3427473, "pref_name": "N-(4-CYANOPHENYLCARBAMOTHIOYL)-2-(2,6-DICHLOROPHENYL)PROPANIMIDAMIDE ", "inchikey": "VSNAEUYJZIZDQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N4S/c1-10(15-13(18)3-2-4-14(15)19)16(21)23-17(24)22-12-7-5-11(9-20)6-8-12/h2-8,10H,1H3,(H3,21,22,23,24)", "smiles": "CC(C(=N)\\N=C(/S)\\Nc1ccc(cc1)C#N)c2c(Cl)cccc2Cl"}, {"compound_id": 3216808, "pref_name": "4-NITROBENZYLIDENE DI(ACETATE)", "inchikey": "WGESNIARHZFDHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO6/c1-7(13)17-11(18-8(2)14)9-3-5-10(6-4-9)12(15)16/h3-6,11H,1-2H3", "smiles": "CC(=O)OC(OC(=O)C)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3209339, "pref_name": "SPIRO[BICYCLO[2.2.1]HEPTANE-2,4'-[1,3]DIOXANE], 1,7,7-TRIMETHYL-2'-(1-METHYLETHYL)-, (1R,2S,2'S,4R)-", "inchikey": "FIGQXHMXVPBTDV-IKCLOSNESA-N", "inchi": "InChI=1S/C16H28O2/c1-11(2)13-17-9-8-16(18-13)10-12-6-7-15(16,5)14(12,3)4/h11-13H,6-10H2,1-5H3/t12-,13-,15-,16-/m1/s1", "smiles": "CC(C)[C@@H]1OCC[C@@]2(O1)C[C@H]3CCC2(C3(C)C)C"}, {"compound_id": 3205046, "pref_name": "1,5-HEXADIENE, 2,5-DIMETHYL-", "inchikey": "DSAYAFZWRDYBQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h1,3,5-6H2,2,4H3", "smiles": "CC(=C)CCC(=C)C"}, {"compound_id": 3438417, "pref_name": "1-[2-(4-BROMO-PHENYL)-2-OXO-ETHYL]-2-PHENYL-1H-INDOLE-3YL)METHYLENE)SEMICARBAZONE", "inchikey": "QQHNYCODVYMUKJ-MZJWZYIUSA-N", "inchi": "InChI=1S/C24H19BrN4O2/c25-18-12-10-16(11-13-18)22(30)15-29-21-9-5-4-8-19(21)20(14-27-28-24(26)31)23(29)17-6-2-1-3-7-17/h1-14H,15H2,(H3,26,28,31)/b27-14+", "smiles": "NC(=O)N\\N=C\\c1c(c2ccccc2)n(CC(=O)c3ccc(Br)cc3)c4ccccc14"}, {"compound_id": 3236965, "pref_name": "DIBUTYL MALEATE", "inchikey": "JBSLOWBPDRZSMB-FPLPWBNLSA-N", "inchi": "InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7-", "smiles": "CCCCOC(=O)C=C/C(=O)OCCCC"}, {"compound_id": 3237808, "pref_name": "HYDRAZINE MONOHYDRATE", "inchikey": "IKDUDTNKRLTJSI-UHFFFAOYSA-N", "inchi": "InChI=1S/H4N2.H2O/c1-2;/h1-2H2;1H2", "smiles": "O.NN"}, {"compound_id": 3239105, "pref_name": "1,1-BIS(4-HYDROXYPHENYL)-1-(4-METHOXYPHENYL)ETHANE", "inchikey": "YROADXSDGLNICS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O3/c1-21(15-3-9-18(22)10-4-15,16-5-11-19(23)12-6-16)17-7-13-20(24-2)14-8-17/h3-14,22-23H,1-2H3", "smiles": "CC(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)OC"}, {"compound_id": 3208102, "pref_name": "[(11E,13E)-10-ACETYLOXY-6-[5-(4-ACETYLOXY-5-HYDROXY-4,6-DIMETHYL-5-PROPANOYLOXYOXAN-2-YL)OXY-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLOXAN-2-YL]OXY-5-METHOXY-9,16-DIMETHYL-2-OXO-7-(2-OXOETHYL)-1-OXACYCLOHEXADECA-11,13-DIEN-4-YL] PROPANOATE", "inchikey": "WRCOPPWOVNIXRA-FNIFWQFPSA-N", "inchi": "InChI=1S/C45H71NO18/c1-13-34(50)60-33-23-36(52)56-26(4)18-16-15-17-19-32(59-29(7)48)25(3)22-31(20-21-47)41(42(33)55-12)62-43-39(53)38(46(10)11)40(27(5)57-43)61-37-24-44(9,63-30(8)49)45(54,28(6)58-37)64-35(51)14-2/h15-17,19,21,25-28,31-33,37-43,53-54H,13-14,18,20,22-24H2,1-12H3/b16-15+,19-17+", "smiles": "CCC(=O)OC1CC(=O)OC(C)C/C=C/C=C/C(C(C)CC(CC=O)C(C1OC)OC1C(C(C(C(C)O1)OC1CC(C)(C(C(C)O1)(O)OC(=O)CC)OC(=O)C)N(C)C)O)OC(=O)C"}, {"compound_id": 3447719, "pref_name": "OCTYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZOATE", "inchikey": "FNSSDGHITDZMRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28ClNO4/c1-2-3-4-5-6-9-14-29-23(28)19-15-16(12-13-20(19)24)25-21(26)17-10-7-8-11-18(17)22(25)27/h12-13,15H,2-11,14H2,1H3", "smiles": "CCCCCCCCOC(=O)c1cc(ccc1Cl)N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 3231103, "pref_name": "1,4,5-TRIAMINOANTHRAQUINONE", "inchikey": "MKARJQUHEFPSDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O2/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5H,15-17H2", "smiles": "Nc1cccc2c1C(=O)c1c(c(N)ccc1N)C2=O"}, {"compound_id": 3210428, "pref_name": "4-CHLORO-5-(4-IODOPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE", "inchikey": "VWCZWHLJXUQJTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25N3O5S/c1-3-19-7-5-6-10(19)9-18-16(22)11-8-12(25(23,24)4-2)13(17)15(21)14(11)20/h8,10,20-21H,3-7,9,17H2,1-2H3,(H,18,22)", "smiles": "NC1=NC2=C(C(=CN2)C2=CC=C(I)C=C2)C(Cl)=N1"}, {"compound_id": 3429006, "pref_name": "DOCETAXEL ANALOGUE ", "inchikey": "HKGIYWQMHCGEJX-BGKJQISDSA-N", "inchi": "InChI=1S/C44H55NO14/c1-22-15-17-25(18-16-22)31(45-39(53)59-40(4,5)6)33(49)38(52)56-27-20-44(54)36(57-37(51)26-13-11-10-12-14-26)34-42(9,35(50)32(48)30(23(27)2)41(44,7)8)28(47)19-29-43(34,21-55-29)58-24(3)46/h10-18,27-29,31-34,36,47-49,54H,19-21H2,1-9H3,(H,45,53)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(C)cc6)C(=C([C@@H](O)C3=O)C5(C)C)C"}, {"compound_id": 3217380, "pref_name": "8-ISOPROSTANE", "inchikey": "UKVVPDHLUHAJNZ-UXHICEINSA-N", "inchi": "InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m1/s1", "smiles": "CCCCCCCC[C@H]1CCC[C@H]1CCCCCCC"}, {"compound_id": 3450743, "pref_name": "2,8-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE-4,10-DICARBONITRILE", "inchikey": "SHUPYBXYLOGBOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4/c1-12-3-14(7-20)18-16(5-12)9-22-11-23(18)10-17-6-13(2)4-15(8-21)19(17)22/h3-6H,9-11H2,1-2H3", "smiles": "Cc1cc2CN3CN(Cc4cc(C)cc(C#N)c34)c2c(c1)C#N"}, {"compound_id": 3258992, "pref_name": "1-ETHYL-2-METHYL-6-NITRO-5-(TRIFLUOROMETHYL)-BENZIMIDAZOLE", "inchikey": "LAODWIJWEKBHTP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10F3N3O2/c1-3-16-6(2)15-8-4-7(11(12,13)14)9(17(18)19)5-10(8)16/h4-5H,3H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC2=C(N=C(N2CC)C)C=C1C(F)(F)F"}, {"compound_id": 3432654, "pref_name": "OCTYL CINNAMATE", "inchikey": "VIKVSUVYUVJHOA-BUHFOSPRSA-N", "inchi": "InChI=1S/C17H24O2/c1-2-3-4-5-6-10-15-19-17(18)14-13-16-11-8-7-9-12-16/h7-9,11-14H,2-6,10,15H2,1H3/b14-13+", "smiles": "CCCCCCCCOC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3194938, "pref_name": "1,2,5,6-TETRABROMOCYCLOOCTANE", "inchikey": "RZLXIANUDLLFHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12Br4/c9-5-1-2-6(10)8(12)4-3-7(5)11/h5-8H,1-4H2", "smiles": "BrC1CCC(Br)C(Br)CCC1Br"}, {"compound_id": 3207601, "pref_name": "3-MERCAPTOHEPTYL ACETATE", "inchikey": "JWESHEXXXWDVAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2S/c1-3-4-5-9(12)6-7-11-8(2)10/h9,12H,3-7H2,1-2H3", "smiles": "CCCCC(CCOC(=O)C)S"}, {"compound_id": 3204125, "pref_name": "1H-1,2,3-TRIAZOLO[4,5-D]PYRIMIDIN-7-AMINE", "inchikey": "HRYKDUPGBWLLHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)", "smiles": "Nc1ncnc2n[nH]nc12"}, {"compound_id": 3231185, "pref_name": "UNDEC-9-ENOL", "inchikey": "XWGRSDLPOHMWEO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h2-3,12H,4-11H2,1H3", "smiles": "OCCCCCCCCC=CC"}, {"compound_id": 3197335, "pref_name": "C14-SAS", "inchikey": "BTPXRGIPAXXPNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O3S/c1-3-5-7-8-9-10-11-13-14(12-6-4-2)18(15,16)17/h14H,3-13H2,1-2H3,(H,15,16,17)", "smiles": "O=S(O)(=O)C(CCCCCCCCC)CCCC"}, {"compound_id": 3229552, "pref_name": "1-OCTENYLSUCCINIC ANHYDRIDE", "inchikey": "FLISWPFVWWWNNP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h7-8,10H,2-6,9H2,1H3", "smiles": "O=C1OC(=O)CC1C=CCCCCCC"}, {"compound_id": 3455630, "pref_name": "2-(4-CHLOROPHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-OXADIAZOL-3(2H)-ONE", "inchikey": "XQOWNCXCUFYWRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClF2N2O2/c15-8-4-6-9(7-5-8)19-14(20)18-13(21-19)12-10(16)2-1-3-11(12)17/h1-7H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(O2)c3ccc(Cl)cc3"}, {"compound_id": 3437607, "pref_name": "2-(1,3-DIOXOISOINDOLIN-2-YL)-N-PHENETHYLPROPANAMIDE", "inchikey": "PEJFEXVWTJSEIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3/c1-13(17(22)20-12-11-14-7-3-2-4-8-14)21-18(23)15-9-5-6-10-16(15)19(21)24/h2-10,13H,11-12H2,1H3,(H,20,22)", "smiles": "CC(N1C(=O)c2ccccc2C1=O)C(=O)NCCc3ccccc3"}, {"compound_id": 3221243, "pref_name": "N-BUTYLPERFLUOROOCTANE-1-SULFONAMIDE", "inchikey": "UUZCNLZINSJLSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F17NO2S/c1-2-3-4-30-33(31,32)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h30H,2-4H2,1H3", "smiles": "CCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3196516, "pref_name": "2-ETHYLHEXYL DIPHENYL PHOSPHATE (EHDP)", "inchikey": "CGSLYBDCEGBZCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3", "smiles": "CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3429800, "pref_name": "3,3'-(PYRIDIN-2-YLMETHYLENE)BIS(4,7-DIHYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "GOILOMCGUQUBPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H15NO8/c26-11-4-6-13-16(9-11)32-23(30)19(21(13)28)18(15-3-1-2-8-25-15)20-22(29)14-7-5-12(27)10-17(14)33-24(20)31/h1-10,18,26-29H", "smiles": "OC1=C(C(C2=C(O)c3ccc(O)cc3OC2=O)c4ccccn4)C(=O)Oc5cc(O)ccc15"}, {"compound_id": 3449847, "pref_name": "(-)-(S)-1-(4-FLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "BNMXUBFIKPMVMY-NSHDSACASA-N", "inchi": "InChI=1S/C15H15FN2O/c1-11(12-5-3-2-4-6-12)17-15(19)18-14-9-7-13(16)8-10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccc(F)cc1)c2ccccc2"}, {"compound_id": 3245977, "pref_name": "BENZENESULFONIC ACID, 5-[[2-NITRO-4-[(PHENYLAMINO)SULFONYL]PHENYL]AMINO]-2-(PHENYLAMINO)-", "inchikey": "SACDZYZLZGGBFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N4O7S2/c29-28(30)23-16-20(36(31,32)27-18-9-5-2-6-10-18)12-14-21(23)26-19-11-13-22(24(15-19)37(33,34)35)25-17-7-3-1-4-8-17/h1-16,25-27H,(H,33,34,35)", "smiles": "OS(=O)(=O)c1c(Nc2ccccc2)ccc(Nc2c(cc(cc2)S(=O)(=O)Nc2ccccc2)[N+](=O)[O-])c1"}, {"compound_id": 3211388, "pref_name": "OCTADECANEDIOIC ACID", "inchikey": "BNJOQKFENDDGSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)", "smiles": "OC(=O)CCCCCCCCCCCCCCCCC(O)=O"}, {"compound_id": 3212520, "pref_name": "[2-HYDROXY-3-[(2-METHYL-1-OXOALLYL)OXY]PROPYL]TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "LOPVAWVHGAWUPS-UHFFFAOYSA-M", "inchi": "InChI=1/C10H20NO3.ClH/c1-8(2)10(13)14-7-9(12)6-11(3,4)5;/h9,12H,1,6-7H2,2-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC(O)C[N+](C)(C)C)C(=C)C"}, {"compound_id": 3206449, "pref_name": "R-(+)-1-(1-NAPHTHYL)ETHYLAMINE", "inchikey": "RTCUCQWIICFPOD-SECBINFHSA-N", "inchi": "InChI=1/C12H13N/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-9H,13H2,1H3", "smiles": "NC(C1=CC=CC=2C=CC=CC21)C"}, {"compound_id": 3459574, "pref_name": "7-CHLORO-5-(4-CHLOROPHENYL)-3-PHENYL-THIAZOLO[4,5-D]PYRIMIDIN-2-ONE", "inchikey": "LLQZEQYBGBMNJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9Cl2N3OS/c18-11-8-6-10(7-9-11)15-20-14(19)13-16(21-15)22(17(23)24-13)12-4-2-1-3-5-12/h1-9H", "smiles": "Clc1ccc(cc1)c2nc(Cl)c3SC(=O)N(c4ccccc4)c3n2"}, {"compound_id": 3445355, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 3-NITROBENZOATE", "inchikey": "ONCJLUYRGUMDDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O6/c20-15-13-6-1-2-7-14(13)16(21)18(15)8-9-25-17(22)11-4-3-5-12(10-11)19(23)24/h1-7,10H,8-9H2", "smiles": "[O-][N+](=O)c1cccc(c1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3214141, "pref_name": "P-XYLENE", "inchikey": "URLKBWYHVLBVBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3", "smiles": "Cc1ccc(C)cc1"}, {"compound_id": 3437491, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-6-(PYRROLIDIN-1-YL)-3-(TRIAZO-1-YLMETHYL)-PYRIDIN-2(1H)-ONE", "inchikey": "GGVJYDYZRSWYJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24ClN5O2/c1-33-21-9-7-18(8-10-21)22-14-24(29-11-2-3-12-29)31(20-6-4-5-19(26)13-20)25(32)23(22)15-30-17-27-16-28-30/h4-10,13-14,16-17H,2-3,11-12,15H2,1H3", "smiles": "COc1ccc(cc1)C2=C(Cn3cncn3)C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3427430, "pref_name": "5-BUTYL-2-(2-HYDROXY-2-PHENYL-ETHYL)-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "ALBYDBQPQVBCCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29N7O2/c1-2-3-13-26-31-35(19-25(36)22-9-5-4-6-10-22)28(37)34(26)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)27-29-32-33-30-27/h4-12,14-17,25,36H,2-3,13,18-19H2,1H3,(H,29,30,32,33)", "smiles": "CCCCC1=NN(CC(O)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3242734, "pref_name": "1-(1-PYRENYL)ETHANOL", "inchikey": "LFCWFVPSUMBNQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O/c1-11(19)15-9-7-14-6-5-12-3-2-4-13-8-10-16(15)18(14)17(12)13/h2-11,19H,1H3", "smiles": "CC(c1ccc2ccc3cccc4ccc1c2c34)O"}, {"compound_id": 3250235, "pref_name": "HEXYL (E)-OCT-2-ENOATE", "inchikey": "JTOLHKRIXOJYBA-ZRDIBKRKSA-N", "inchi": "InChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h10,12H,3-9,11,13H2,1-2H3/b12-10+", "smiles": "CCCCCCOC(=O)/C=C/CCCCC"}, {"compound_id": 3239037, "pref_name": "(R(R*,R*))-2-AMINO-1-(P-(METHYLSULPHONYL)PHENYL)PROPANE-1,3-DIOL", "inchikey": "CIAZEFCFQFQJLB-NXEZZACHSA-N", "inchi": "InChI=1S/C10H15NO4S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/t9-,10-/m1/s1", "smiles": "CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@H](N)CO"}, {"compound_id": 3457862, "pref_name": "(E)-N-(3-(2-AMINOACETAMIDO)-4-HYDROXYPHENYL)-3-(FURAN-2-YL)ACRYLAMIDE HYDROCHLORIDE", "inchikey": "OGOBKAWQMOKJTQ-CVDVRWGVSA-N", "inchi": "InChI=1S/C15H15N3O4.ClH/c16-9-15(21)18-12-8-10(3-5-13(12)19)17-14(20)6-4-11-2-1-7-22-11;/h1-8,19H,9,16H2,(H,17,20)(H,18,21);1H/b6-4+;", "smiles": "Cl.NCC(=O)Nc1cc(NC(=O)\\C=C\\c2occc2)ccc1O"}, {"compound_id": 3201316, "pref_name": "GLYCINE, N-METHYL-N-(1-OXOOCTADECYL)-", "inchikey": "RJYOKYDKKOFLBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h3-19H2,1-2H3,(H,24,25)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(C)CC(O)=O"}, {"compound_id": 3225524, "pref_name": "HEXAHYDRODIMETHYL-1H-BENZINDENE", "inchikey": "GTFNGWNNWQAMKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20/c1-10-7-11(2)15-9-13-6-4-3-5-12(13)8-14(10)15/h3-6,10-11,14-15H,7-9H2,1-2H3", "smiles": "CC1CC(C)C2Cc3ccccc3CC12"}, {"compound_id": 3238221, "pref_name": "1-METHYLHEPTYL ACETATE", "inchikey": "SJFUDWKNZGXSLV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-4-5-6-7-8-9(2)12-10(3)11/h9H,4-8H2,1-3H3", "smiles": "O=C(OC(C)CCCCCC)C"}, {"compound_id": 3211876, "pref_name": "6-HYDROXYTHIOBINUPHARIDINE", "inchikey": "GAKRXIIHJWAJNM-PPHJCHBXSA-N", "inchi": "InChI=1S/C30H42N2O3S/c1-20-3-5-26(22-9-13-34-15-22)31-18-29(11-7-24(20)31)17-30(36-19-29)12-8-25-21(2)4-6-27(32(25)28(30)33)23-10-14-35-16-23/h9-10,13-16,20-21,24-28,33H,3-8,11-12,17-19H2,1-2H3/t20-,21-,24+,25+,26+,27+,28-,29+,30+/m1/s1", "smiles": "C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5[C@@H]4O)C6=COC=C6)C)SC3)C7=COC=C7"}, {"compound_id": 3446211, "pref_name": "(2-AMINOPHENYL)(MORPHOLINO)METHANONE", "inchikey": "LFLIOZKEABTZIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O2/c12-10-4-2-1-3-9(10)11(14)13-5-7-15-8-6-13/h1-4H,5-8,12H2", "smiles": "Nc1ccccc1C(=O)N2CCOCC2"}, {"compound_id": 3442598, "pref_name": "4-ETHYL-5,5-DIPHENYL-2-THIEN-2-YL-4,5-DIHYDROFURAN-3-CARBONITRILE", "inchikey": "VXMRNMIVWBULSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NOS/c1-2-20-19(16-24)22(21-14-9-15-26-21)25-23(20,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-15,20H,2H2,1H3", "smiles": "CCC1C(=C(OC1(c2ccccc2)c3ccccc3)c4cccs4)C#N"}, {"compound_id": 3440945, "pref_name": "5-METHYL-1,2,5,6-TETRAHYDRO-4H-1,5-METHANO-BENZO[E][1,3]DIAZOCIN-3-YLIDENE-CYANAMIDE", "inchikey": "JWGPLNXHTMRIBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4/c1-8-9-4-2-3-5-10(9)12-6-11(8)16-13(17-12)15-7-14/h2-5,8,11-12H,6H2,1H3,(H2,15,16,17)", "smiles": "CC1C2CC(N\\C(=N\\C#N)\\N2)c3ccccc13"}, {"compound_id": 3205846, "pref_name": "DIFLUMIDONE", "inchikey": "JLBDOSAQLCZTSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F2NO3S/c15-14(16)21(19,20)17-12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9,14,17H", "smiles": "[Na+].[Na+].FC(F)[S](=O)(=O)[N-]c1cccc(c1)C(=O)c2ccccc2"}, {"compound_id": 3225235, "pref_name": "PHOSPHORODITHIOIC ACID, S-[[(2,5-DICHLOROPHENYL)THIO]METHYL] O,O-DIMETHYL ESTER", "inchikey": "IHCHKPCNDMQWGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl2O2PS3/c1-12-14(15,13-2)17-6-16-9-5-7(10)3-4-8(9)11/h3-5H,6H2,1-2H3", "smiles": "CO[P](=S)(OC)SCSc1cc(Cl)ccc1Cl"}, {"compound_id": 3456567, "pref_name": "N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-CHLOROBENZAMIDE", "inchikey": "SHJDWFJWZMEXRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2N3OS/c16-10-7-5-9(6-8-10)14-19-20-15(22-14)18-13(21)11-3-1-2-4-12(11)17/h1-8H,(H,18,20,21)", "smiles": "Clc1ccc(cc1)c2nnc(NC(=O)c3ccccc3Cl)s2"}, {"compound_id": 3210673, "pref_name": "N-DECYLPROPANE-1,3-DIAMINE", "inchikey": "FHKWCXVXPHXBAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H30N2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14/h15H,2-14H2,1H3", "smiles": "CCCCCCCCCCNCCCN"}, {"compound_id": 2319475, "pref_name": "CEFIDEROCOL SULFATE TOSYLATE", "inchikey": "QNMVZYPDWLKAJC-RXVBEKIDSA-N", "inchi": "InChI=1S/3C30H34ClN7O10S2.4C7H8O3S.H2O4S.H2O/c3*1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31;4*1-6-2-4-7(5-3-6)11(8,9)10;1-5(2,3)4;/h3*5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47);4*2-5H,1H3,(H,8,9,10);(H2,1,2,3,4);1H2/t3*20-,26-;;;;;;/m111....../s1", "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O=S(=O)([O-])[O-]"}, {"compound_id": 3248555, "pref_name": "BRYOSTATIN 1", "inchikey": "MJQUEDHRCUIRLF-YCVOQBGOSA-N", "inchi": "InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16?,30-20+,31-22+/t28-,32-,33+,34+,35?,36?,37?,38?,43+,46+,47-/m1/s1", "smiles": "CCC/C=C/C=C/C(=O)O[C@H]1C(C[C@H]2CC(OC(=O)C[C@H](O)CC3CC(OC(C)=O)C(C)(C)[C@](O)(CC4CC(C[C@@H](O4)/C=C/C(C)(C)[C@]1(O)O2)=CC(=O)OC)O3)[C@@H](C)O)=CC(=O)OC"}, {"compound_id": 3449826, "pref_name": "(R)-1-(4-ISOPROPYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "WLPHJLYWULEEOD-CQSZACIVSA-N", "inchi": "InChI=1S/C18H22N2O/c1-13(2)15-9-11-17(12-10-15)20-18(21)19-14(3)16-7-5-4-6-8-16/h4-14H,1-3H3,(H2,19,20,21)/t14-/m1/s1", "smiles": "CC(C)c1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1"}, {"compound_id": 3222295, "pref_name": "DECAHYDRO-2,5,5,8A-TETRAMETHYLNAPHTHALEN-1-ACETALDEHYDE", "inchikey": "XTGUSEZYTRNELO-KNXMPVSZSA-N", "inchi": "InChI=1/C16H28O/c1-11-5-6-14-15(13(11)8-10-17)12(2)7-9-16(14,3)4/h10-15H,5-9H2,1-4H3", "smiles": "O=CCC1C(C)CCC2C1C(C)CCC2(C)C"}, {"compound_id": 3226161, "pref_name": "6-(((PHENYLMETHOXY)CARBONYL)AMINO)HEXANOIC ACID", "inchikey": "RXQDBVWDABAAHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO4/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17)", "smiles": "OC(=O)CCCCCNC(=O)OCc1ccccc1"}, {"compound_id": 3211142, "pref_name": "2,5-DICHLORO-N,N-BIS(2-HYDROXYETHYL)-4-[(2-METHYL-1H-INDOL-3-YL)AZO]BENZENESULPHONAMIDE", "inchikey": "PKXXQOYMHSSRDX-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20Cl2N4O4S/c1-12-19(13-4-2-3-5-16(13)22-12)24-23-17-10-15(21)18(11-14(17)20)30(28,29)25(6-8-26)7-9-27/h2-5,10-11,22,26-27H,6-9H2,1H3", "smiles": "OCCN(CCO)S(=O)(=O)c1cc(Cl)c(cc1Cl)N=Nc2c3ccccc3nc2C"}, {"compound_id": 3243960, "pref_name": "2-BUTENETHIOIC ACID, 3-METHYL-, S-(1-METHYLPROPYL) ESTER", "inchikey": "GGGWOXLORXHXFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16OS/c1-5-8(4)11-9(10)6-7(2)3/h6,8H,5H2,1-4H3", "smiles": "CCC(C)SC(=O)C=C(C)C"}, {"compound_id": 3445441, "pref_name": "2-HYDROXY-4-(1-METHYL-1H-INDOL-2-YL)-4-OXOBUT-2-ENOIC ACID", "inchikey": "CESGBYZYLCGEGQ-GHXNOFRVSA-N", "inchi": "InChI=1S/C13H11NO4/c1-14-9-5-3-2-4-8(9)6-10(14)11(15)7-12(16)13(17)18/h2-7,16H,1H3,(H,17,18)/b12-7-", "smiles": "Cn1c(cc2ccccc12)C(=O)\\C=C(/O)\\C(=O)O"}, {"compound_id": 3221015, "pref_name": "2,4,6-TRICHLORODIBENZOFURAN", "inchikey": "GTKURBTWZFQHHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-4-8-7-2-1-3-9(14)11(7)16-12(8)10(15)5-6/h1-5H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C=CC=C3C2=C1"}, {"compound_id": 3445705, "pref_name": "2-(NAPHTHALEN-1-YLOXY)-N'-(3-PHENYLALLYLIDENE)ACETOHYDRAZIDE", "inchikey": "UAEARJXPLUNAQI-AWFLEDEYSA-N", "inchi": "InChI=1S/C21H18N2O2/c24-21(23-22-15-7-10-17-8-2-1-3-9-17)16-25-20-14-6-12-18-11-4-5-13-19(18)20/h1-15H,16H2,(H,23,24)/b10-7+,22-15+", "smiles": "O=C(COc1cccc2ccccc12)N\\N=C\\C=C\\c3ccccc3"}, {"compound_id": 3242324, "pref_name": "4-NITROPYRIDINE-2-CARBOXYLIC ACID 1-OXIDE", "inchikey": "KKYQRQZYRFVFTG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4N2O5/c9-6(10)5-3-4(8(12)13)1-2-7(5)11/h1-3H,(H,9,10)", "smiles": "O=C(O)C1=CC(=CC=[N+]1[O-])[N+](=O)[O-]"}, {"compound_id": 3220111, "pref_name": "SULFONE, P-CHLOROBENZYL 2-CHLOROETHYL", "inchikey": "VYKADJACAOZSEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2O2S/c10-5-6-14(12,13)7-8-1-3-9(11)4-2-8/h1-4H,5-7H2", "smiles": "ClCCS(=O)(=O)Cc1ccc(Cl)cc1"}, {"compound_id": 3233572, "pref_name": "3,3'-[ISOPROPYLIDENEBIS(P-PHENYLENEOXY)]DIPROPANOL", "inchikey": "CPHURRLSZSRQFS-UHFFFAOYSA-N", "inchi": "InChI=1/C21H28O4/c1-21(2,17-5-9-19(10-6-17)24-15-3-13-22)18-7-11-20(12-8-18)25-16-4-14-23/h5-12,22-23H,3-4,13-16H2,1-2H3", "smiles": "OCCCOC1=CC=C(C=C1)C(C2=CC=C(OCCCO)C=C2)(C)C"}, {"compound_id": 3193290, "pref_name": "FENPROPOREX", "inchikey": "IQUFSXIQAFPIMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3", "smiles": "CC(Cc1ccccc1)NCCC#N"}, {"compound_id": 3441668, "pref_name": "CARBAMIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,PENTYL ESTER", "inchikey": "QPQYLSFMXBHPRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O3S/c1-2-3-4-5-15-9(14)10-8(13)7-6-16-12-11-7/h6H,2-5H2,1H3,(H,10,13,14)", "smiles": "CCCCCOC(=O)NC(=O)c1csnn1"}, {"compound_id": 3211004, "pref_name": "CINERIN I", "inchikey": "FMTFEIJHMMQUJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3", "smiles": "CC=C/CC1=C(C)[C@@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C"}, {"compound_id": 3203551, "pref_name": "DIBUTYL MERCAPTOSUCCINATE", "inchikey": "CEAVWKAXWLZMFB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O4S/c1-3-5-7-15-11(13)9-10(17)12(14)16-8-6-4-2/h10,17H,3-9H2,1-2H3", "smiles": "O=C(OCCCC)CC(S)C(=O)OCCCC"}, {"compound_id": 3207434, "pref_name": "1-[2-CHLORO-3-(2-METHYLPROPOXY)PROPYL]PYRROLIDINE", "inchikey": "HOUFSDUTCAUBHL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22ClNO/c1-10(2)8-14-9-11(12)7-13-5-3-4-6-13/h10-11H,3-9H2,1-2H3", "smiles": "ClC(COCC(C)C)CN1CCCC1"}, {"compound_id": 2324390, "pref_name": "EXICORILANT", "inchikey": "HWJYJKAURRIWJM-GKVSMKOHSA-N", "inchi": "InChI=1S/C26H23F4N7O3S/c1-35-32-14-23(34-35)41(39,40)36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-6,8,10,13-14,17H,7,9,11-12,15H2,1H3/t17-,25-/m0/s1", "smiles": "Cn1ncc(S(=O)(=O)N2CC[C@H]3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1"}, {"compound_id": 2319736, "pref_name": "GSK-461364", "inchikey": "ZHJGWYRLJUCMRT-QGZVFWFLSA-N", "inchi": "InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1", "smiles": "C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F"}, {"compound_id": 3122900, "pref_name": "ORELLANINE", "inchikey": "JEWWXPOUSBVQKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,13-16H", "smiles": "[O-][n+]1ccc(O)c(O)c1-c1c(O)c(O)cc[n+]1[O-]"}, {"compound_id": 3460490, "pref_name": "4-METHYL-2,3-DIHYDROFURO[2,3-B]QUINOLIN-6-OL", "inchikey": "NNSHXISYSNGWGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-7-9-4-5-15-12(9)13-11-3-2-8(14)6-10(7)11/h2-3,6,14H,4-5H2,1H3", "smiles": "Cc1c2CCOc2nc3ccc(O)cc13"}, {"compound_id": 3204101, "pref_name": "6'-(DIETHYLAMINO)-2'-(METHYLAMINO)SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "YDRFEYUCIQSKNK-UHFFFAOYSA-N", "inchi": "InChI=1/C25H24N2O3/c1-4-27(5-2)17-11-12-20-23(15-17)29-22-13-10-16(26-3)14-21(22)25(20)19-9-7-6-8-18(19)24(28)30-25/h6-15,26H,4-5H2,1-3H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)NC)N(CC)CC)C=5C=CC=CC15"}, {"compound_id": 3429909, "pref_name": "2-(1-(5-BROMO-2-(4-CHLOROBENZYLOXY)PHENYL)ETHYLIDENE)HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "TXYAHWSGXNNGSV-UFFVCSGVSA-N", "inchi": "InChI=1S/C16H16BrClN4O/c1-10(21-22-16(19)20)14-8-12(17)4-7-15(14)23-9-11-2-5-13(18)6-3-11/h2-8H,9H2,1H3,(H4,19,20,22)/b21-10+", "smiles": "C\\C(=N/NC(=N)N)\\c1cc(Br)ccc1OCc2ccc(Cl)cc2"}, {"compound_id": 2322348, "pref_name": "TENATOPRAZOLE", "inchikey": "ZBFDAUIVDSSISP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)", "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2n1"}, {"compound_id": 3435655, "pref_name": "2-ACETAMIDO-N-BENZYLACRYLAMIDE", "inchikey": "OVRHVEWKMXSKAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-9(14-10(2)15)12(16)13-8-11-6-4-3-5-7-11/h3-7H,1,8H2,2H3,(H,13,16)(H,14,15)", "smiles": "CC(=O)NC(=C)C(=O)NCc1ccccc1"}, {"compound_id": 3428922, "pref_name": "N-((1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-6-BUTYL-2-OXO-1,2-DIHYDROPYRIDIN-3-YL)METHYL)-N-BENZYLBENZENESULFONAMIDE ", "inchikey": "QDQJVLNXDMBACO-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H36N6O3S/c1-2-3-14-32-24-23-31(27-42(25-28-12-6-4-7-13-28)47(45,46)33-15-8-5-9-16-33)37(44)43(32)26-29-19-21-30(22-20-29)34-17-10-11-18-35(34)36-38-40-41-39-36/h4-13,15-24H,2-3,14,25-27H2,1H3,(H,38,39,40,41)", "smiles": "CCCCC1=CC=C(CN(Cc2ccccc2)S(=O)(=O)c3ccccc3)C(=O)N1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6"}, {"compound_id": 3458703, "pref_name": "N-(3,4,5,6-TETRACHLOROPHTHALIMIDO)-2-[(3-PHENYL-4-OXO-6-METHYL-3H-QUINAZOLIN-2-YL)-THIO]ACETAMIDE", "inchikey": "JZDFVNUBVPERSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H14Cl4N4O4S/c1-11-7-8-14-13(9-11)22(35)32(12-5-3-2-4-6-12)25(30-14)38-10-15(34)31-33-23(36)16-17(24(33)37)19(27)21(29)20(28)18(16)26/h2-9H,10H2,1H3,(H,31,34)", "smiles": "Cc1ccc2N=C(SCC(=O)NN3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)N(C(=O)c2c1)c5ccccc5"}, {"compound_id": 3432796, "pref_name": "SID506201 ", "inchikey": "MRNMXGASLXONTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4OS/c1-11-17-14-10-6-5-9-13(14)15(21)20(11)19-16(22)18-12-7-3-2-4-8-12/h2-10H,1H3,(H2,18,19,22)", "smiles": "CC1=Nc2ccccc2C(=O)N1NC(=S)Nc3ccccc3"}, {"compound_id": 3448040, "pref_name": "(7R,13R,13AS)-9,10-DIMETHOXY-7,13-D IMETHYL-5,8,13,13A-TETRAHYDRO-6H-[1,3]DIOXOLO[4,5-G]ISOQUINO[3,2-A]ISOQUINOLIN-7-IUM CHLORIDE", "inchikey": "JUBGBBBEFGDRGT-QUPQENNZSA-M", "inchi": "InChI=1S/C22H26NO4.ClH/c1-13-15-5-6-18(24-3)22(25-4)17(15)11-23(2)8-7-14-9-19-20(27-12-26-19)10-16(14)21(13)23;/h5-6,9-10,13,21H,7-8,11-12H2,1-4H3;1H/q+1;/p-1/t13-,21+,23-;/m1./s1", "smiles": "[Cl-].COc1ccc2[C@@H](C)[C@H]3c4cc5OCOc5cc4CC[N@+]3(C)Cc2c1OC"}, {"compound_id": 3212719, "pref_name": "CHLOROMETHYL 2,2-DICHLORO-1,1,2-TRIFLUOROETHYL ETHER", "inchikey": "NHUGIBLDSYCOAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H2Cl3F3O/c4-1-10-3(8,9)2(5,6)7/h1H2", "smiles": "FC(F)(OCCl)C(F)(Cl)Cl"}, {"compound_id": 3261938, "pref_name": "2,4,9-TRICHLORODIBENZOFURAN", "inchikey": "ZOBVYDQWZXUJNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-4-7-11-8(14)2-1-3-10(11)16-12(7)9(15)5-6/h1-5H", "smiles": "ClC1=CC(Cl)=C2OC3=CC=CC(Cl)=C3C2=C1"}, {"compound_id": 3450353, "pref_name": "27-ALPHAMETHOXY MILBEMYCIN A3", "inchikey": "UFDLLALLMONEHT-RVURPDKCSA-N", "inchi": "InChI=1S/C32H46O8/c1-18-8-7-9-25-30(36-6)38-28-27(33)21(4)15-26(32(25,28)35)29(34)37-24-16-23(11-10-19(2)14-18)40-31(17-24)13-12-20(3)22(5)39-31/h7-10,15,18,20,22-24,26-28,30,33,35H,11-14,16-17H2,1-6H3/b8-7+,19-10+,25-9+/t18-,20-,22+,23+,24-,26-,27+,28+,30-,31-,32+/m0/s1", "smiles": "CO[C@H]1O[C@@H]2[C@H](O)C(=C[C@H]3C(=O)O[C@H]4C[C@@H](C\\C=C(/C)\\C[C@@H](C)\\C=C\\C=C/1\\[C@]23O)O[C@@]5(CC[C@H](C)[C@@H](C)O5)C4)C"}, {"compound_id": 3214572, "pref_name": "ETHYL 1-NAPHTHOATE", "inchikey": "XCTLDQQOHIEUCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c1-2-15-13(14)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3", "smiles": "CCOC(=O)c1c2ccccc2ccc1"}, {"compound_id": 3219903, "pref_name": "ETHYL 2-METHYLBENZOATE", "inchikey": "SOUAXOGPALPTTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)cccc1"}, {"compound_id": 3225123, "pref_name": "1-PROPYL-3,5-DIETHYL-6-CHLOROURACIL", "inchikey": "DYVLWMXLCDYPKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17ClN2O2/c1-4-7-14-9(12)8(5-2)10(15)13(6-3)11(14)16/h4-7H2,1-3H3", "smiles": "CCCn1c(Cl)c(CC)c(=O)n(CC)c1=O"}, {"compound_id": 3448917, "pref_name": "N-{5-[2-(4-METHYLPIPERAZINESULFAMOYL)-4,5-DIMETHOXY-BENZYL]-1,3,4-THIADIAZOL-2-YL}-N-(P-CHLOROPHENYL)AMINE", "inchikey": "WBLFGBPRPRMMDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26ClN5O4S2/c1-27-8-10-28(11-9-27)34(29,30)20-14-19(32-3)18(31-2)12-15(20)13-21-25-26-22(33-21)24-17-6-4-16(23)5-7-17/h4-7,12,14H,8-11,13H2,1-3H3,(H,24,26)", "smiles": "COc1cc(Cc2nnc(Nc3ccc(Cl)cc3)s2)c(cc1OC)S(=O)(=O)N4CCN(C)CC4"}, {"compound_id": 3214206, "pref_name": "BUPARVAQUONE", "inchikey": "KLLIVCPQDTYMLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,24H,8-12H2,1-3H3/t13-,14-", "smiles": "CC(C)(C)C1CCC(CC2=C(O)C(=O)c3c(cccc3)C2=O)CC1"}, {"compound_id": 3238058, "pref_name": "ALTERNARIC ACID", "inchikey": "OFVHHCDOMZQVQV-ZICDYRIUSA-N", "inchi": "InChI=1S/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,17-18,24,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/b10-6+/t13-,14+,17?,18+,21-/m0/s1", "smiles": "CC[C@H](C)[C@H]([C@@](/C=C/CC(=C)CCC(=O)C1C(=O)C[C@H](OC1=O)C)(C(=O)O)O)O"}, {"compound_id": 3213173, "pref_name": "2-[2-[2-(2-HYDROXYPROPOXY)PROPOXY]PROPOXY]-1-PROPANOL", "inchikey": "QVHMSMOUDQXMRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O5/c1-9(14)6-15-11(3)8-17-12(4)7-16-10(2)5-13/h9-14H,5-8H2,1-4H3", "smiles": "CC(CO)OCC(C)OCC(C)OCC(C)O"}, {"compound_id": 3205845, "pref_name": "(17Z)-11\u00df,21-DIHYDROXYPREGNA-1,4,17(20)-TRIEN-3-ONE 21-ACETATE", "inchikey": "SXDJNTFEKRMWCP-XEXLYTDQSA-N", "inchi": "InChI=1/C23H30O4/c1-14(24)27-11-9-15-5-7-19-18-6-4-16-12-17(25)8-10-22(16,2)21(18)20(26)13-23(15,19)3/h8-10,12,18-21,26H,4-7,11,13H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CCC(=CCOC(=O)C)C4(C)CC(O)C32)C"}, {"compound_id": 3262073, "pref_name": "N-(2-BENZOYL-4-NITROPHENYL)-1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOLE-2-ACETAMIDE", "inchikey": "LOSQQICCFSLPSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15N3O6/c27-20(13-25-22(29)16-8-4-5-9-17(16)23(25)30)24-19-11-10-15(26(31)32)12-18(19)21(28)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,27)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)CN2C(=O)c3c(cccc3)C2=O)c(c1)C(=O)c1ccccc1"}, {"compound_id": 3221643, "pref_name": "BENZENE, 2-BROMO-1,4-DIMETHYL-", "inchikey": "QXISTPDUYKNPLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Br/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3", "smiles": "Cc1ccc(C)c(Br)c1"}, {"compound_id": 3196990, "pref_name": "[1,1':3',1''-TERPHENYL]-2'-OL, 5'-(OCTADECYLOXY)-", "inchikey": "JJHKARPEMHIIQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-38-33-29-34(31-24-19-17-20-25-31)36(37)35(30-33)32-26-21-18-22-27-32/h17-22,24-27,29-30,37H,2-16,23,28H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOc1cc(c(O)c(c1)c1ccccc1)c1ccccc1"}, {"compound_id": 3245607, "pref_name": "FEBUVERINE", "inchikey": "XYCYZUNVTJSIML-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H38N2O4/c1-3-25(23-11-7-5-8-12-23)27(31)33-21-19-29-15-17-30(18-16-29)20-22-34-28(32)26(4-2)24-13-9-6-10-14-24/h5-14,25-26H,3-4,15-22H2,1-2H3", "smiles": "CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c3ccccc3"}, {"compound_id": 3201759, "pref_name": "5-CHLORO-6-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)TOLUENE-3-SULPHONIC ACID", "inchikey": "QENFKLWBWWDGLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN2O4S/c1-6-3-8(19(16,17)18)5-9(12)11(6)14-10(15)4-7(2)13-14/h3,5H,4H2,1-2H3,(H,16,17,18)", "smiles": "CC1=NN(C(=O)C1)c1c(Cl)cc(cc1C)S(=O)(=O)O"}, {"compound_id": 3261365, "pref_name": "METHYL N-BENZOYL-L-METHIONATE", "inchikey": "GDYWLOSEHSCOED-NSHDSACASA-N", "inchi": "InChI=1/C13H17NO3S/c1-17-13(16)11(8-9-18-2)14-12(15)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,14,15)", "smiles": "O=C(OC)C(NC(=O)C=1C=CC=CC1)CCSC"}, {"compound_id": 3256148, "pref_name": "METHYL 6-METHOXY-2-BENZOFURANCARBOXYLATE", "inchikey": "XSWDPIQGBIWAPT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10O4/c1-13-8-4-3-7-5-10(11(12)14-2)15-9(7)6-8/h3-6H,1-2H3", "smiles": "O=C(OC)C=1OC=2C=C(OC)C=CC2C1"}, {"compound_id": 3203515, "pref_name": "TAXININE", "inchikey": "BAYHEZUZRPMUDM-RZHPVIQDSA-N", "smiles": "CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C"}, {"compound_id": 3252590, "pref_name": "BENZENESULFONAMIDE, N-[2-(1,4-DIHYDRO-4-OXO-2-QUINAZOLINYL)PHENYL]-4-METHYL-", "inchikey": "PJUVRKPTCSHXQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O3S/c1-14-10-12-15(13-11-14)28(26,27)24-19-9-5-2-6-16(19)20-22-18-8-4-3-7-17(18)21(25)23-20/h2-13,24H,1H3,(H,22,23,25)", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1c(cccc1)c1nc2ccccc2c(=O)[nH]1"}, {"compound_id": 3226020, "pref_name": "7-[[6-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-\u00df-D-GLUCOPYRANOSYL]OXY]-3,5-DIHYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-4H-BENZOPYRAN-4-ONE", "inchikey": "FMZXFFXOKZSIMV-UHFFFAOYSA-N", "inchi": "InChI=1/C28H32O16/c1-9-18(31)21(34)24(37)27(41-9)40-8-16-19(32)22(35)25(38)28(44-16)42-11-6-13(30)17-15(7-11)43-26(23(36)20(17)33)10-3-4-14(39-2)12(29)5-10/h3-7,9,16,18-19,21-22,24-25,27-32,34-38H,8H2,1-2H3", "smiles": "O=C1C(O)=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=C(O)C5"}, {"compound_id": 3237416, "pref_name": "COBALT(II) MESOPORPHYRIN", "inchikey": "NCAJWYASAWUEBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42)", "smiles": "[Co++].CCC1=C2NC(C=C3/[N-]C(=C/C4=N/C(=CC5=NC(=C/2)C(C)=C5CCC(O)=O)/C(CCC([O-])=O)=C4C)C(C)=C3CC)=C1C"}, {"compound_id": 2321649, "pref_name": "PROTIONAMIDE", "inchikey": "VRDIULHPQTYCLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)", "smiles": "CCCc1cc(C(N)=S)ccn1"}, {"compound_id": 3454451, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-2-CYCLOPENTYLACETAMIDE", "inchikey": "TVTBJQKDDBOBMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2O/c1-11(12-6-8-14(17)9-7-12)19-16(20)15(10-18)13-4-2-3-5-13/h6-9,11,13,15H,2-5H2,1H3,(H,19,20)", "smiles": "CC(NC(=O)C(C#N)C1CCCC1)c2ccc(Cl)cc2"}, {"compound_id": 3248524, "pref_name": "3-((5-(3-ACETOXY-2,2-DIMETHYLPROPYLIDENEAMINO)-1,3,3-TRIMETHYLCYCLOHEXYL)METHYLIMINO)-2,2-DIMETHYLPROPYL ACETATE", "inchikey": "PSBABWQQKLULPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42N2O4/c1-18(27)29-16-22(5,6)13-25-15-24(9)11-20(10-21(3,4)12-24)26-14-23(7,8)17-30-19(2)28/h13-14,20H,10-12,15-17H2,1-9H3", "smiles": "CC(=O)OCC(C)(C)C=NCC1(C)CC(CC(C)(C)C1)N=CC(C)(C)COC(C)=O"}, {"compound_id": 3206677, "pref_name": "GLIAMILIDE", "inchikey": "MQQJZPWSYVPWPF-QYZOEREBSA-N", "inchi": "InChI=1S/C23H33N5O5S/c1-33-22-20(3-2-9-25-22)21(29)24-10-6-16-7-11-28(12-8-16)34(31,32)27-23(30)26-15-19-14-17-4-5-18(19)13-17/h2-5,9,16-19H,6-8,10-15H2,1H3,(H,24,29)(H2,26,27,30)/t17-,18+,19+/m1/s1", "smiles": "COc1ncccc1C(=O)NCCC2CCN(CC2)[S](=O)(=O)NC(=O)NC[C@@H]3C[C@H]4C[C@@H]3C=C4"}, {"compound_id": 3444564, "pref_name": "3-PHENYLSULFONYL-7,8-DIHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "CNLMEPWFEOGZQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO4S/c17-13-8-4-7-12-11(13)9-14(15(18)16-12)21(19,20)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,16,18)", "smiles": "O=C1CCCC2=C1C=C(C(=O)N2)S(=O)(=O)c3ccccc3"}, {"compound_id": 3196887, "pref_name": "TRICHLORO(2-PHENYLETHYL)SILANE", "inchikey": "FMYXZXAKZWIOHO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9Cl3Si/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "Cl[Si](Cl)(Cl)CCC=1C=CC=CC1"}, {"compound_id": 3253657, "pref_name": "METHYL 2-METHYL-5-(1-METHYLVINYL)-3-OXOCYCLOHEXANEACETATE", "inchikey": "WUMWBENNYNYNCU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O3/c1-8(2)10-5-11(7-13(15)16-4)9(3)12(14)6-10/h9-11H,1,5-7H2,2-4H3", "smiles": "O=C(OC)CC1CC(C(=C)C)CC(=O)C1C"}, {"compound_id": 3205872, "pref_name": "PROPANAMIDE", "inchikey": "QLNJFJADRCOGBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)", "smiles": "CCC(=O)N"}, {"compound_id": 3439378, "pref_name": "1-((1H-BENZO[D]IMIDAZOL-1-YL)METHYL)-3,5,5-TRIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "YUJOOYRBTZCKJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H22N4O2/c34-27-29(22-12-4-1-5-13-22,23-14-6-2-7-15-23)32(28(35)33(27)24-16-8-3-9-17-24)21-31-20-30-25-18-10-11-19-26(25)31/h1-20H,21H2", "smiles": "O=C1N(Cn2cnc3ccccc23)C(C(=O)N1c4ccccc4)(c5ccccc5)c6ccccc6"}, {"compound_id": 3438479, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 2-BROMOBENZOATE", "inchikey": "FQHVEIIGOKERTH-DVOMOZLQSA-N", "inchi": "InChI=1S/C17H23BrO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10H2,1-3H3/t12-,13+,16-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccccc2Br"}, {"compound_id": 3445841, "pref_name": "1-(4-METHOXYPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)UREA", "inchikey": "FETFLOJOXONAKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O2S/c1-24-14-9-7-13(8-10-14)20-18(23)22-19-21-17-15-5-3-2-4-12(15)6-11-16(17)25-19/h2-11H,1H3,(H2,20,21,22,23)", "smiles": "COc1ccc(NC(=O)Nc2nc3c(ccc4ccccc34)s2)cc1"}, {"compound_id": 3434163, "pref_name": "METHYL 6-AMINOPHENAZINE-1-CARBOXYLATE", "inchikey": "HKCHCXXVUGMJPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O2/c1-19-14(18)8-4-2-6-10-12(8)16-11-7-3-5-9(15)13(11)17-10/h2-7H,15H2,1H3", "smiles": "COC(=O)c1cccc2nc3c(N)cccc3nc12"}, {"compound_id": 3258070, "pref_name": "ANTI-DECHLORANE PLUS                        (ANTI-DDC-CO)", "inchikey": "UGQQAJOWXNCOPY-MZZULMBRSA-N", "smiles": "ClC1(Cl)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C3C2CCC([C@]4(Cl)C(Cl)=C(Cl)[C@@]5(Cl)C4(Cl)Cl)C5CC3"}, {"compound_id": 3427457, "pref_name": "5-BUTYL-2-(2-CYCLOHEXYL-ETHYL)-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "PLKYORHAFQIEEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H35N7O/c1-2-3-13-26-31-35(19-18-21-9-5-4-6-10-21)28(36)34(26)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)27-29-32-33-30-27/h7-8,11-12,14-17,21H,2-6,9-10,13,18-20H2,1H3,(H,29,30,32,33)", "smiles": "CCCCC1=NN(CCC2CCCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3212073, "pref_name": "2-FLUOROPHENOL", "inchikey": "HFHFGHLXUCOHLN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H", "smiles": "FC=1C=CC=CC1O"}, {"compound_id": 3428937, "pref_name": "AILANTHONE", "inchikey": "WBBVXGHSWZIJST-RLQYZCPESA-N", "inchi": "InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1", "smiles": "CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)C[C@H]4C(=C)[C@@H](O)[C@]5(O)OC[C@]34[C@@H]25"}, {"compound_id": 3245226, "pref_name": "2-AMINO-N-(2-CHLOROETHYL)BENZAMIDE", "inchikey": "YRIMPZJCTLXZAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O/c10-5-6-12-9(13)7-3-1-2-4-8(7)11/h1-4H,5-6,11H2,(H,12,13)", "smiles": "Nc1c(cccc1)C(=O)NCCCl"}, {"compound_id": 3242384, "pref_name": "ACETIC ACID, C>19-ALKYL ESTERS", "inchikey": "JUCOQIYAKWHGSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h3-21H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCOC(C)=O"}, {"compound_id": 3194961, "pref_name": "N-METHYLPERFLUOROOCTANESULFONAMIDOETHYL ACRYLATE", "inchikey": "RTJZWOGSCLVJLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F17NO4S/c1-3-6(33)36-5-4-32(2)37(34,35)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h3H,1,4-5H2,2H3", "smiles": "C[N@@](CCOC(C=C)=O)S(C(C(C(C(C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O"}, {"compound_id": 3225372, "pref_name": "OXAPYRAZON", "inchikey": "STRWSXFFEZIFCO-NVNXTCNLSA-N", "inchi": "InChI=1S/C12H8BrN3O4/c13-9-8(15-10(17)12(19)20)6-14-16(11(9)18)7-4-2-1-3-5-7/h1-6,9H,(H,19,20)/b15-8-", "smiles": "OC(=O)C(=O)NC1=C(Br)C(=O)N(N=C1)c2ccccc2"}, {"compound_id": 3254305, "pref_name": "N-(2-(ACETYLAMINO)ETHYL)-N-(2-((1-OXOHEXADECYL)AMINO)ETHYL)HEXADECAN-1-AMIDE", "inchikey": "SMIOMPTWIHHAGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H75N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(43)40-33-35-41(34-32-39-36(3)42)38(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-35H2,1-3H3,(H,39,42)(H,40,43)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)C)C(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3236657, "pref_name": "4-AMINOBENZOYL-5-HYDROXYNAPHTHALENE-1,7-DISULPHONIC ACID", "inchikey": "CKMHKPRVONWPAY-UHFFFAOYSA-N", "inchi": "InChI=1/C17H13NO8S2/c18-13-4-2-1-3-10(13)17(20)11-5-6-15(28(24,25)26)12-7-9(27(21,22)23)8-14(19)16(11)12/h1-8,19H,18H2,(H,21,22,23)(H,24,25,26)", "smiles": "O=C(C=1C=CC=CC1N)C2=CC=C(C=3C=C(C=C(O)C23)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3455132, "pref_name": "N-(4-(2-CHLORO-1,1,2-TRIFLUOROETHYLSULFINYL)-2-FLUOROPHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "XNWHILOULBJPKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClF6N2O3S/c17-14(21)16(22,23)29(28)7-4-5-11(10(20)6-7)24-15(27)25-13(26)12-8(18)2-1-3-9(12)19/h1-6,14H,(H2,24,25,26,27)", "smiles": "[O-][S+](c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1)C(F)(F)C(F)Cl"}, {"compound_id": 3250615, "pref_name": "BINIFIBRATE", "inchikey": "BFYRHDVAEJIBON-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23ClN2O7/c1-25(2,35-20-9-7-19(26)8-10-20)24(31)34-21(15-32-22(29)17-5-3-11-27-13-17)16-33-23(30)18-6-4-12-28-14-18/h3-14,21H,15-16H2,1-2H3", "smiles": "CC(C)(Oc1ccc(Cl)cc1)C(=O)OC(COC(=O)c2cccnc2)COC(=O)c3cccnc3"}, {"compound_id": 3242657, "pref_name": "TRIMETHYLTINTHIOCYANAT", "inchikey": "QUVKDNVQEVVRQJ-UHFFFAOYSA-M", "inchi": "InChI=1S/CHNS.3CH3.Sn/c2-1-3;;;;/h3H;3*1H3;/q;;;;+1/p-1", "smiles": "C[Sn](C)(C)|[S]C#N"}, {"compound_id": 3439951, "pref_name": "3-{5-[4-(4-ISOPROPYL-PIPERAZIN-1-YL)-6-(QUINOLIN-8-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "MRGLWPTUTWZFBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N8O4S/c1-18(2)37-13-15-38(16-14-37)27-32-28(41-23-11-5-8-19-9-6-12-31-24(19)23)34-29(33-27)43-30-36-35-25(42-30)21-17-20-7-3-4-10-22(20)40-26(21)39/h3-12,17-18H,13-16H2,1-2H3", "smiles": "CC(C)N1CCN(CC1)c2nc(Oc3cccc4cccnc34)nc(Sc5oc(nn5)C6=Cc7ccccc7OC6=O)n2"}, {"compound_id": 3254722, "pref_name": "TRIAMCINOLONE 16-A,21-DI(ACETATE)", "inchikey": "XGMPVBXKDAHORN-UHFFFAOYSA-N", "inchi": "InChI=1/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(OC(=O)C)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 2324930, "pref_name": "SELENOMETHIONINE SE 75", "inchikey": "RJFAYQIBOAGBLC-ZEMBQCNESA-N", "inchi": "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i9-4", "smiles": "C[75Se]CC[C@H](N)C(=O)O"}, {"compound_id": 2321017, "pref_name": "AZARIBINE", "inchikey": "QQOBRRFOVWGIMD-OJAKKHQRSA-N", "inchi": "InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1", "smiles": "CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O"}, {"compound_id": 2321895, "pref_name": "EVATANEPAG", "inchikey": "WOHRHWDYFNWPNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)", "smiles": "CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1"}, {"compound_id": 3257617, "pref_name": "ZOFICONAZOLE", "inchikey": "KHNOGVLYRLJXPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19Cl3N2O2/c21-15-2-5-17(6-3-15)26-10-1-11-27-20(13-25-9-8-24-14-25)18-7-4-16(22)12-19(18)23/h2-9,12,14,20H,1,10-11,13H2", "smiles": "Clc1ccc(OCCCOC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1"}, {"compound_id": 3227000, "pref_name": "ETHYL 2-CYANOPROPIONATE", "inchikey": "MIHRVXYXORIINI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3", "smiles": "N#CC(C(=O)OCC)C"}, {"compound_id": 3228905, "pref_name": "N,N'-(10,15,16,17-TETRAHYDRO-5,10,15,17-TETRAOXO-5H-DINAPHTHO[2,3-A:2',3'-I]CARBAZOLE-6,9-DIYL)BIS(BENZAMIDE)", "inchikey": "OXEFCDNMUKTKDV-UHFFFAOYSA-N", "inchi": "InChI=1/C42H23N3O6/c46-37-23-15-7-9-17-25(23)39(48)33-31(37)29(43-41(50)21-11-3-1-4-12-21)19-27-28-20-30(44-42(51)22-13-5-2-6-14-22)32-34(36(28)45-35(27)33)40(49)26-18-10-8-16-24(26)38(32)47/h1-20,45H,(H,43,50)(H,44,51)", "smiles": "O=C(NC=1C=C2C=3C=C(NC(=O)C=4C=CC=CC4)C=5C(=O)C=6C=CC=CC6C(=O)C5C3NC2=C7C(=O)C=8C=CC=CC8C(=O)C17)C=9C=CC=CC9"}, {"compound_id": 3256657, "pref_name": "ACETONITRILE, (2,5-XYLYL)-", "inchikey": "HCELORQTHSKCQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5H2,1-2H3", "smiles": "Cc1ccc(C)c(CC#N)c1"}, {"compound_id": 3216051, "pref_name": "4,4'-BIS(DIETHYLAMINO)BENZHYDRYL ALCOHOL", "inchikey": "WCIQBUVXZZYFJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16,21,24H,5-8H2,1-4H3", "smiles": "CCN(CC)c1ccc(cc1)C(O)c1ccc(cc1)N(CC)CC"}, {"compound_id": 3196384, "pref_name": "6-[(3-ACETYLOXY-13-METHYL-6,7,8,9,11,12,14,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL)OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ODXJNPXZOZZOQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34O9/c1-12(27)33-14-4-6-15-13(11-14)3-5-17-16(15)9-10-26(2)18(17)7-8-19(26)34-25-22(30)20(28)21(29)23(35-25)24(31)32/h4,6,11,16-23,25,28-30H,3,5,7-10H2,1-2H3,(H,31,32)", "smiles": "CC(=O)Oc1ccc2c(CCC3C2CCC2(C)C3CCC2OC2C(C(C(C(C(=O)O)O2)O)O)O)c1"}, {"compound_id": 3249275, "pref_name": "2-CHLOROPROPANE", "inchikey": "ULYZAYCEDJDHCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3", "smiles": "CC(C)Cl"}, {"compound_id": 3237316, "pref_name": "ZINC DIDOCOSANOATE", "inchikey": "IJQXGKBNDNQWAT-UHFFFAOYSA-L", "inchi": "InChI=1/2C22H44O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2*2-21H2,1H3,(H,23,24);/q;;+2/p-2", "smiles": "[Zn+2].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 2319469, "pref_name": "TAK-243", "inchikey": "KJDAGXLMHXUAGV-DGWLBADLSA-N", "inchi": "InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1", "smiles": "NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O"}, {"compound_id": 3198398, "pref_name": "METHYL (2-((2-CHLOROETHYL)AMINOCARBONYL)PHENYL)CARBAMATE", "inchikey": "JWVQGOOQLBZENQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClN2O3/c1-17-11(16)14-9-5-3-2-4-8(9)10(15)13-7-6-12/h2-5H,6-7H2,1H3,(H,13,15)(H,14,16)", "smiles": "COC(=O)Nc1c(cccc1)C(=O)NCCCl"}, {"compound_id": 3448031, "pref_name": "METHYLINDOLE-3-CARBOXYLATE", "inchikey": "QXAUTQFAWKKNLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3", "smiles": "COC(=O)c1c[nH]c2ccccc12"}, {"compound_id": 3206431, "pref_name": "ISOCYTOSINE", "inchikey": "XQCZBXHVTFVIFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)", "smiles": "C1=CN=C(NC1=O)N"}, {"compound_id": 3205522, "pref_name": "CARBAZAMIDINE MONOHYDROCHLORIDE", "inchikey": "UBDZFAGVPPMTIT-UHFFFAOYSA-N", "inchi": "InChI=1/CH6N4.ClH/c2-1(3)5-4;/h4H2,(H4,2,3,5);1H", "smiles": "Cl.NNC(=N)N"}, {"compound_id": 3202305, "pref_name": "3-CHLORO-N-(4-CHLORO-2-(ANILINO)PHENYL)PROPIONAMIDE", "inchikey": "FFTZQCADOSDDJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl2N2O/c16-9-8-15(20)19-13-7-6-11(17)10-14(13)18-12-4-2-1-3-5-12/h1-7,10,18H,8-9H2,(H,19,20)", "smiles": "ClCCC(=O)Nc1c(Nc2ccccc2)cc(Cl)cc1"}, {"compound_id": 3228067, "pref_name": "SODIUM 3-[(1,5-DIHYDROXY-2-NAPHTHYL)AZO]-4-HYDROXYBENZENESULPHONATE", "inchikey": "AHKONVJORNYTAC-UHFFFAOYSA-M", "smiles": "[Na+].Oc1ccc(cc1N=Nc1ccc2c(O)cccc2c1O)S([O-])(=O)=O"}, {"compound_id": 3198815, "pref_name": "ALPHA-HYDROXY-TAMOXIFEN N-OXIDE", "inchikey": "UPGHFQMAOIISKB-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H29NO3/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)30-19-18-27(2,3)29/h4-17,20,28H,18-19H2,1-3H3/b26-25-", "smiles": "CC(/C(=C(c1ccccc1)/c1ccc(cc1)OCCN(=O)(C)C)/c1ccccc1)O"}, {"compound_id": 3239742, "pref_name": "OLEIC ACID, SULFATED, AMMONIUM SALT", "inchikey": "FKUMJGPWPOMMPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O6S.H3N/c1-2-3-4-5-6-8-11-14-17(24-25(21,22)23)15-12-9-7-10-13-16-18(19)20;/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23);1H3", "smiles": "N.CCCCCCCCCC(CCCCCCCC(O)=O)OS(O)(=O)=O"}, {"compound_id": 3452240, "pref_name": "(5-(2-CHLOROPHENYL)-3-(4-HYDROXY-3-METHYLPHENYL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "KJFVNJIDMDOKDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClN3O2/c1-14-12-16(6-7-21(14)27)19-13-20(17-4-2-3-5-18(17)23)26(25-19)22(28)15-8-10-24-11-9-15/h2-13,20,25,27H,1H3", "smiles": "Cc1cc(ccc1O)C2=CC(N(N2)C(=O)c3ccncc3)c4ccccc4Cl"}, {"compound_id": 3248655, "pref_name": "3-BROMO-1,1,1-TRIFLUOROPROPANE", "inchikey": "SAUGMJLWYLQPEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4BrF3/c4-2-1-3(5,6)7/h1-2H2", "smiles": "FC(F)(F)CCBr"}, {"compound_id": 3221580, "pref_name": "1-(5-CHLORO-2-HYDROXYPHENYL)ETHAN-1-ONE", "inchikey": "XTGCUDZCCIRWHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3", "smiles": "CC(=O)c1c(O)ccc(Cl)c1"}, {"compound_id": 3448691, "pref_name": "(E)-1-(3-METHYLBENZYL)-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "JVDLAVXEAYNQEI-CIAFOILYSA-N", "inchi": "InChI=1S/C20H16N4O3/c1-14-5-4-6-15(11-14)13-23-18-8-3-2-7-17(18)22-20(23)21-12-16-9-10-19(27-16)24(25)26/h2-12H,13H2,1H3/b21-12+", "smiles": "Cc1cccc(Cn2c(\\N=C\\c3oc(cc3)[N+](=O)[O-])nc4ccccc24)c1"}, {"compound_id": 3238630, "pref_name": "8,16-PYRANTHRENEDIONE, TRIBROMO-", "inchikey": "UONIWDRQOAPMNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H11Br3O2/c31-21-11-20-19-10-13-5-7-16-24-18(14-3-1-2-4-15(14)29(16)34)9-12-6-8-17(25(19)23(12)22(13)24)30(35)26(20)28(33)27(21)32/h1-11H", "smiles": "Brc1c(Br)c(Br)c2C(=O)c3ccc4cc5c6c(cccc6)C(=O)c6c5c5c4c3c(cc5cc6)c2c1"}, {"compound_id": 3204813, "pref_name": "DICHLOROPHENOL", "inchikey": "UMPSXRYVXUPCOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H", "smiles": "Oc1cccc(Cl)c1Cl"}, {"compound_id": 2127015, "pref_name": "INDISULAM", "inchikey": "SETFNECMODOHTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)", "smiles": "NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1"}, {"compound_id": 3439810, "pref_name": "ETHYL 5-(3-(3-CYANO-4,6-DIMETHYLPYRIDIN-2-YLOXY)PROPOXY)-3-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "JGIRDPTXEJHRDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O4/c1-5-30-24(29)21-18(4)27-28(19-10-7-6-8-11-19)23(21)32-13-9-12-31-22-20(15-25)16(2)14-17(3)26-22/h6-8,10-11,14H,5,9,12-13H2,1-4H3", "smiles": "CCOC(=O)c1c(C)nn(c1OCCCOc2nc(C)cc(C)c2C#N)c3ccccc3"}, {"compound_id": 3454580, "pref_name": "3-(PIPERIDIN-1-YLMETHYL)PYRIDINE", "inchikey": "ZAHGBBWQTOLMRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2/c1-2-7-13(8-3-1)10-11-5-4-6-12-9-11/h4-6,9H,1-3,7-8,10H2", "smiles": "C(N1CCCCC1)c2cccnc2"}, {"compound_id": 3453210, "pref_name": "3-CYCLOPROPYL-5-((2'-(N-PHENYLSULFAMOYL)BIPHENYL-4-YL)METHYL)-1-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "WCEPCZCCNOFLMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N4O3S/c1-2-18-33-25(27(29(30)34)28(31-33)22-16-17-22)19-20-12-14-21(15-13-20)24-10-6-7-11-26(24)37(35,36)32-23-8-4-3-5-9-23/h3-15,22,32H,2,16-19H2,1H3,(H2,30,34)", "smiles": "CCCn1nc(C2CC2)c(C(=O)N)c1Cc3ccc(cc3)c4ccccc4S(=O)(=O)Nc5ccccc5"}, {"compound_id": 3441099, "pref_name": "5-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PICOLINONITRILE", "inchikey": "XFOQLWDWHVRVTR-DHZHZOJOSA-N", "inchi": "InChI=1S/C11H11N5O2/c12-5-10-2-1-9(6-14-10)7-15-4-3-13-11(15)8-16(17)18/h1-2,6,8,13H,3-4,7H2/b11-8+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccc(nc2)C#N"}, {"compound_id": 3219480, "pref_name": "4-AMIDINOSEMICARBAZIDE DIHYDROCHLORIDE", "inchikey": "CRDUMFPZOLIQCX-UHFFFAOYSA-N", "inchi": "InChI=1/C2H7N5O.2ClH/c3-1(4)6-2(8)7-5;;/h5H2,(H5,3,4,6,7,8);2*1H", "smiles": "Cl.Cl.O=C(NN)NC(=N)N"}, {"compound_id": 3443613, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(2-METHOXYPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "OIYTXRXUNPNSQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23ClN4O6S/c1-39-24-7-3-2-6-23(24)32-40(37,38)18-10-8-17(9-11-18)31-28(36)21-16-33(13-14-34)26-19-5-4-12-30-25(19)22(29)15-20(26)27(21)35/h2-12,15-16,32,34H,13-14H2,1H3,(H,31,36)", "smiles": "COc1ccccc1NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(Cl)c5ncccc45)C3=O)cc2"}, {"compound_id": 3218355, "pref_name": "2-[N-(1,1-DIHYDROPERFLUOROTRIDECYLSULFONYL)-N-METHYLAMINO]ETHYL ACRYLATE", "inchikey": "NYDXNYWTPDRONX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12F25NO4S/c1-3-7(46)49-5-4-45(2)50(47,48)6-8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)16(36,37)17(38,39)18(40,41)19(42,43)44/h3H,1,4-6H2,2H3", "smiles": "C(N([S](=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C=C"}, {"compound_id": 3256714, "pref_name": "BENZENE, (TRICHLOROMETHOXY)-", "inchikey": "CLYZNABPUKUSDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H", "smiles": "ClC(Cl)(Cl)Oc1ccccc1"}, {"compound_id": 3457957, "pref_name": "5-[3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]-2HTETRAZOLE", "inchikey": "QJZKGGBXXLOJOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN6/c17-12-8-6-11(7-9-12)15-14(16-18-21-22-19-16)10-23(20-15)13-4-2-1-3-5-13/h1-10H,(H,18,19,21,22)", "smiles": "Clc1ccc(cc1)c2nn(cc2c3nn[nH]n3)c4ccccc4"}, {"compound_id": 3435026, "pref_name": "N-METHYL-1-NITRO-N-((TETRAHYDROFURAN-3-YL)METHYL)BUT-1-EN-2-AMINE", "inchikey": "KDOXWAHLCMINAW-JXMROGBWSA-N", "inchi": "InChI=1S/C10H18N2O3/c1-3-10(7-12(13)14)11(2)6-9-4-5-15-8-9/h7,9H,3-6,8H2,1-2H3/b10-7+", "smiles": "CC\\C(=C/[N+](=O)[O-])\\N(C)CC1CCOC1"}, {"compound_id": 3215737, "pref_name": "CARBAMORPH", "inchikey": "MPKTWNYCNKUVKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2OS2/c1-9(2)8(12)13-7-10-3-5-11-6-4-10/h3-7H2,1-2H3", "smiles": "CN(C)C(=S)SCN1CCOCC1"}, {"compound_id": 3202829, "pref_name": "2-CHLORO-6-(TRIFLUOROMETHYL)ANILINE", "inchikey": "OTRRSPQJZRCMDA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5ClF3N/c8-5-3-1-2-4(6(5)12)7(9,10)11/h1-3H,12H2", "smiles": "FC(F)(F)C=1C=CC=C(Cl)C1N"}, {"compound_id": 3238668, "pref_name": "PROPANENITRILE, 3-(TRIDECYLOXY)-", "inchikey": "QNXKSVYXNGTPLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17/h2-13,15-16H2,1H3", "smiles": "CCCCCCCCCCCCCOCCC#N"}, {"compound_id": 3453718, "pref_name": "N-TERT-BUTYL-6-FLUORO-7-(2,4,6-TRIFLUOROPHENYL)PYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "STCBAXFBOINVFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14F4N4/c1-17(2,3)25-13-12(11-9(19)6-8(18)7-10(11)20)15(21)24-16-14(13)22-4-5-23-16/h4-7H,1-3H3,(H,23,24,25)", "smiles": "CC(C)(C)Nc1c(c(F)nc2nccnc12)c3c(F)cc(F)cc3F"}, {"compound_id": 3445999, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID(3-NITRO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "DSPXWTZAFPGYPW-UDWIEESQSA-N", "inchi": "InChI=1S/C19H15N3O4/c23-19(21-20-12-14-5-3-8-16(11-14)22(24)25)13-26-18-10-4-7-15-6-1-2-9-17(15)18/h1-12H,13H2,(H,21,23)/b20-12+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\NC(=O)COc2cccc3ccccc23)c1"}, {"compound_id": 3460873, "pref_name": "TRANS-[3-(1,3-BENZODIOXOL-5-YL)PROP-2-EN-1-YLIDENE]AMINOTHIOUREA", "inchikey": "VDAKHADHMIDCCV-UTTGRPOPSA-N", "inchi": "InChI=1S/C11H11N3O2S/c12-11(17)14-13-5-1-2-8-3-4-9-10(6-8)16-7-15-9/h1-6H,7H2,(H3,12,14,17)/b2-1+,13-5+", "smiles": "NC(=S)N\\N=C\\C=C\\c1ccc2OCOc2c1"}, {"compound_id": 3201645, "pref_name": "N-[(4-METHOXYPHENYL)METHYL]-N-PYRIDIN-2-YLGLYCINE", "inchikey": "PPJDHLMQESOTEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O3/c1-20-13-7-5-12(6-8-13)10-17(11-15(18)19)14-4-2-3-9-16-14/h2-9H,10-11H2,1H3,(H,18,19)", "smiles": "COc1ccc(CN(CC(O)=O)c2ccccn2)cc1"}, {"compound_id": 3206889, "pref_name": "DIPHENYLAMINE", "inchikey": "DMBHHRLKUKUOEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H", "smiles": "c1ccc(cc1)Nc2ccccc2"}, {"compound_id": 3256554, "pref_name": "1-HYDROXY-1H-PYRROLE-2,5-DIONE", "inchikey": "BUXKULRFRATXSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3NO3/c6-3-1-2-4(7)5(3)8/h1-2,8H", "smiles": "ON1C(=O)C=CC1=O"}, {"compound_id": 3212120, "pref_name": "NONANEDIOIC ACID, BIS(2-METHYLPROPYL) ESTER", "inchikey": "KEVDDQOYWPSMFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O4/c1-14(2)12-20-16(18)10-8-6-5-7-9-11-17(19)21-13-15(3)4/h14-15H,5-13H2,1-4H3", "smiles": "CC(C)COC(=O)CCCCCCCC(=O)OCC(C)C"}, {"compound_id": 3228948, "pref_name": "1,2,3,4-TETRACHLORO-5,5-DIMETHOXYCYCLOPENTA-1,3-DIENE", "inchikey": "UHSMEJQTFMHABA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl4O2/c1-12-7(13-2)5(10)3(8)4(9)6(7)11/h1-2H3", "smiles": "COC1(OC)C(=C(Cl)C(=C1Cl)Cl)Cl"}, {"compound_id": 3211365, "pref_name": "VINDOLININE", "inchikey": "JSLDLCGKZDUQSH-SBDPWIONSA-N", "inchi": "InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1", "smiles": "C[C@@H]1[C@]23C[C@H]([C@@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC"}, {"compound_id": 3253067, "pref_name": "DIETHYL (ETHOXYACETYL)PHOSPHONATE", "inchikey": "CNRJHNUKTBRUGP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17O5P/c1-4-11-7-8(9)14(10,12-5-2)13-6-3/h4-7H2,1-3H3", "smiles": "O=C(COCC)P(=O)(OCC)OCC"}, {"compound_id": 3246007, "pref_name": "(3\u0392,5\u0392,16\u0392)-3-[(2,6-DIDEOXY-4-O-\u0392-D-GLUCOPYRANOSYL-\u0392-D-RIBO-HEXOPYRANOSYL)OXY]-14,16-DIHYDROXYCARD-20(22)-ENOLIDE", "inchikey": "ZTPANAJOTNUCEO-ZEXCXVLLSA-N", "inchi": "InChI=1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-20(33)7-9-34(3)27(17-10-25(39)44-15-17)23(38)13-35(21,34)43/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3/t16-,18-,19+,20+,21-,22+,23+,24-,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+/m1/s1", "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O"}, {"compound_id": 3206256, "pref_name": "LITHIUM NEODECANOATE", "inchikey": "IRMGLZUATCTOES-UHFFFAOYNA-M", "inchi": "InChI=1S/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)", "smiles": "[Li+].CC(C)(C)CCCCCC(=O)[O-]"}, {"compound_id": 3224349, "pref_name": "N-O-TOLYLFORMAMIDE, POTASSIUM SALT", "inchikey": "DXPIKYJUSPXSDR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9NO.K/c1-7-4-2-3-5-8(7)9-6-10;/h2-6H,1H3,(H,9,10);/q;+1", "smiles": "[K+].Cc1ccccc1NC=O"}, {"compound_id": 3433671, "pref_name": "N-(2-METHYL-16-OXOOXACYCLOHEXADECAN-5-YL)THIOPHENE-2-SULFONAMIDE", "inchikey": "CPZMETPVPARJGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33NO4S2/c1-17-14-15-18(21-27(23,24)20-13-10-16-26-20)11-8-6-4-2-3-5-7-9-12-19(22)25-17/h10,13,16-18,21H,2-9,11-12,14-15H2,1H3", "smiles": "CC1CCC(CCCCCCCCCCC(=O)O1)NS(=O)(=O)c2cccs2"}, {"compound_id": 3237357, "pref_name": "RAPACURONIUM", "inchikey": "HTIKWNNIPGXLGM-YLINKJIISA-N", "inchi": "InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1", "smiles": "C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1"}, {"compound_id": 3227881, "pref_name": "TEOPRANITOL", "inchikey": "XTEGRRHNMFDROI-YRRQLQLVSA-N", "inchi": "InChI=1S/C16H22N6O7/c1-19-14-11(15(23)20(2)16(19)24)21(8-18-14)5-3-4-17-9-6-27-13-10(29-22(25)26)7-28-12(9)13/h8-10,12-13,17H,3-7H2,1-2H3/t9-,10-,12+,13+/m0/s1", "smiles": "CN1C(=O)N(C)c2ncn(CCCN[C@H]3CO[C@@H]4[C@H](CO[C@H]34)O[N+]([O-])=O)c2C1=O"}, {"compound_id": 3228827, "pref_name": "CEFURACETIME", "inchikey": "YBHZVPYSEUQIII-DYJQDLSISA-N", "inchi": "InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m1/s1", "smiles": "CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NOC)/C3=CC=CO3)SC1)C(=O)O"}, {"compound_id": 3194848, "pref_name": "HEXACHLOROACETONE", "inchikey": "DOJXGHGHTWFZHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9", "smiles": "ClC(Cl)(Cl)C(=O)C(Cl)(Cl)Cl"}, {"compound_id": 3248532, "pref_name": "CITALOPRAM N-OXIDE", "inchikey": "DIOGFDCEWUUSBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3", "smiles": "N#Cc1ccc2c(c1)COC2(CCC[N+](C)(C)[O-])c1ccc(cc1)F"}, {"compound_id": 3457475, "pref_name": "TRANS-[(3-(1,3-BENZODIOXOL-5-YL)PROP-2-EN-1-YLIDENE]ANILINE", "inchikey": "KNXBUNGDFATASD-GHKDQAKYSA-N", "inchi": "InChI=1S/C16H13NO2/c1-2-6-14(7-3-1)17-10-4-5-13-8-9-15-16(11-13)19-12-18-15/h1-11H,12H2/b5-4+,17-10+", "smiles": "C1Oc2ccc(\\C=C\\C=N\\c3ccccc3)cc2O1"}, {"compound_id": 3241262, "pref_name": "DISODIUM 3-((5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO)-8-HYDROXYNAPHTHALENE-1,5-DISULPHONATE", "inchikey": "YXOLLIPXYBOHPC-UHFFFAOYSA-L", "inchi": "InChI=1S/C14H8ClF2N3O7S2/c15-11-12(16)19-14(17)20-13(11)18-5-3-6-8(28(22,23)24)2-1-7(21)10(6)9(4-5)29(25,26)27/h1-4,21H,(H,18,19,20)(H,22,23,24)(H,25,26,27)", "smiles": "[Na+].[Na+].Oc1ccc(c2c1c(cc(Nc1nc(F)nc(F)c1Cl)c2)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3233307, "pref_name": "ISOPROPYL 3,5,5-TRIMETHYLHEXANOATE", "inchikey": "DPRDCWLARMPWSR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-9(2)14-11(13)7-10(3)8-12(4,5)6/h9-10H,7-8H2,1-6H3", "smiles": "O=C(OC(C)C)CC(C)CC(C)(C)C"}, {"compound_id": 3200802, "pref_name": "2-HYDROXY-3-[(1-OXOOCTYL)OXY]PROPYL DECANOATE", "inchikey": "AMRVOUCEFGMNBS-UHFFFAOYSA-N", "inchi": "InChI=1/C21H40O5/c1-3-5-7-9-10-12-14-16-21(24)26-18-19(22)17-25-20(23)15-13-11-8-6-4-2/h19,22H,3-18H2,1-2H3", "smiles": "O=C(OCC(O)COC(=O)CCCCCCCCC)CCCCCCC"}, {"compound_id": 3455731, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-3-METHYLPHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "VBIZDPISNQHIFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25Cl2IN2O3S/c1-14-12-15(8-9-18(14)31-11-10-19(24)25)27-21(29)16-6-5-7-17(26)20(16)22(30)28-23(2,3)13-32-4/h5-10,12H,11,13H2,1-4H3,(H,27,29)(H,28,30)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)c(C)c2"}, {"compound_id": 3430426, "pref_name": "RAPANONE", "inchikey": "AMKNOBHCKRZHIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3", "smiles": "CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O"}, {"compound_id": 3445034, "pref_name": "5-((BENZYL(PHENETHYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "QENBXNNASDXLLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25NO2/c1-26-23-13-12-21(16-22(23)25)18-24(17-20-10-6-3-7-11-20)15-14-19-8-4-2-5-9-19/h2-13,16,25H,14-15,17-18H2,1H3", "smiles": "COc1ccc(CN(CCc2ccccc2)Cc3ccccc3)cc1O"}, {"compound_id": 3433250, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((2-ETHOXYTHIAZOL-5-YL)METHYLAMINO)-4-METHYLPENT-2-ENOATE", "inchikey": "ZYZPOVWDABSLQQ-PFONDFGASA-N", "inchi": "InChI=1S/C17H25N3O4S/c1-5-22-7-8-24-16(21)14(9-18)15(12(3)4)19-10-13-11-20-17(25-13)23-6-2/h11-12,19H,5-8,10H2,1-4H3/b15-14-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cnc(OCC)s1)\\C(C)C)\\C#N"}, {"compound_id": 3440872, "pref_name": "N-(4-BROMOPHENYL)-5-METHOXY-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "BIIDPTRZWMXLTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10BrN5O3S/c1-21-10-6-7-18-11(14-10)15-12(16-18)22(19,20)17-9-4-2-8(13)3-5-9/h2-7,17H,1H3", "smiles": "COc1ccn2nc(nc2n1)S(=O)(=O)Nc3ccc(Br)cc3"}, {"compound_id": 3236175, "pref_name": "SALICYLANILIDE", "inchikey": "WKEDVNSFRWHDNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)", "smiles": "Oc1ccccc1C(=O)Nc1ccccc1"}, {"compound_id": 3427601, "pref_name": "N-[(S)-4-(4-BENZYL-PIPERIDIN-1-YL)-2-(3-CHLORO-PHENYL)-BUTYL]-N-METHYL-BENZENESULFONAMIDE ", "inchikey": "HRLAPQOFHQTVEC-HHHXNRCGSA-N", "inchi": "InChI=1S/C29H35ClN2O2S/c1-31(35(33,34)29-13-6-3-7-14-29)23-27(26-11-8-12-28(30)22-26)17-20-32-18-15-25(16-19-32)21-24-9-4-2-5-10-24/h2-14,22,25,27H,15-21,23H2,1H3/t27-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC(Cc2ccccc2)CC1)c3cccc(Cl)c3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3247654, "pref_name": "NITROBENZENE-D5", "inchikey": "LQNUZADURLCDLV-RALIUCGRSA-N", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D", "smiles": "[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])[N+]([O-])=O"}, {"compound_id": 3259634, "pref_name": "4(1H)-PYRIDINONE, 3,5-DIIODO-", "inchikey": "FRPFEVLOFNAKBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3I2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)", "smiles": "Ic1c[nH]cc(I)c1=O"}, {"compound_id": 3219708, "pref_name": "AMITIVIR", "inchikey": "YUCHAYRHHXJNQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2N4S/c4-1-5-3-7-6-2-8-3/h2H,(H,5,7)", "smiles": "N#CNc1scnn1"}, {"compound_id": 3214304, "pref_name": "ISOBUTYL 3,5,5-TRIMETHYLHEXANOATE", "inchikey": "FZZAUWKVCPGABZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O2/c1-10(2)9-15-12(14)7-11(3)8-13(4,5)6/h10-11H,7-9H2,1-6H3", "smiles": "O=C(OCC(C)C)CC(C)CC(C)(C)C"}, {"compound_id": 2126789, "pref_name": "FROVATRIPTAN", "inchikey": "XPSQPHWEGNHMSK-SECBINFHSA-N", "inchi": "InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1", "smiles": "CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1"}, {"compound_id": 3458357, "pref_name": "4-[3-(4-CHLOROPHENYL)-6-(4-METHOXYPHENYL)-4-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "YAZZMOBXDWSYMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18ClF3N4O3S/c1-37-19-10-4-15(5-11-19)22-14-21(26(28,29)30)23-24(16-2-6-17(27)7-3-16)33-34(25(23)32-22)18-8-12-20(13-9-18)38(31,35)36/h2-14H,1H3,(H2,31,35,36)", "smiles": "COc1ccc(cc1)c2cc(c3c(nn(c4ccc(cc4)S(=O)(=O)N)c3n2)c5ccc(Cl)cc5)C(F)(F)F"}, {"compound_id": 3239460, "pref_name": "4-HYDROXY-4-(6-METHOXYNAPHTHALEN-2-YL)BUTAN-2-ONE", "inchikey": "HLOFWGGVFLUZMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-6,8-9,15,17H,7H2,1-2H3", "smiles": "CC(=O)CC(c1ccc2cc(ccc2c1)OC)O"}, {"compound_id": 3444742, "pref_name": "1-(5-CHLOROTHIOPHEN-2-YL)-3-(2-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "XCLXJXFRTCNCOR-AATRIKPKSA-N", "inchi": "InChI=1S/C13H9ClO2S/c14-13-8-7-12(17-13)11(16)6-5-9-3-1-2-4-10(9)15/h1-8,15H/b6-5+", "smiles": "Oc1ccccc1\\C=C\\C(=O)c2ccc(Cl)s2"}, {"compound_id": 3443298, "pref_name": "(E)-(5-(4-HYDROXYSTYRYL)-1,3-PHENYLENE)BIS((3,4,5-TRIHYDROXYPHENYL)METHANONE)", "inchikey": "QMOCMNYOTRPOJW-OWOJBTEDSA-N", "inchi": "InChI=1S/C28H20O9/c29-20-5-3-14(4-6-20)1-2-15-7-16(25(34)18-10-21(30)27(36)22(31)11-18)9-17(8-15)26(35)19-12-23(32)28(37)24(33)13-19/h1-13,29-33,36-37H/b2-1+", "smiles": "Oc1ccc(\\C=C\\c2cc(cc(c2)C(=O)c3cc(O)c(O)c(O)c3)C(=O)c4cc(O)c(O)c(O)c4)cc1"}, {"compound_id": 3455206, "pref_name": "FLUFENOXURON", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Oc3ccc(cc3Cl)C(F)(F)F)cc2F"}, {"compound_id": 3429559, "pref_name": "MALEIC ANHYDRIDE", "inchikey": "FPYJFEHAWHCUMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H", "smiles": "O=C1OC(=O)C=C1"}, {"compound_id": 3202959, "pref_name": "C9, 4 EO CARBOXYMETHYLATED ACID", "inchikey": "GGRFXTULXFBOHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O6/c1-2-3-4-5-6-7-8-9-20-10-11-21-12-13-22-14-15-23-16-17(18)19/h2-16H2,1H3,(H,18,19)", "smiles": "O=C(O)COCCOCCOCCOCCCCCCCCC"}, {"compound_id": 3259646, "pref_name": "HECOGENIN", "inchikey": "QOLRLLFJMZLYQJ-LOBDNJQFSA-N", "inchi": "InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1", "smiles": "C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]21CC[C@@H](C)CO2"}, {"compound_id": 2324359, "pref_name": "MESORIDAZINE", "inchikey": "SLVMESMUVMCQIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3", "smiles": "CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21"}, {"compound_id": 3238859, "pref_name": "M-AMINOBENZAMIDINE HYDROCHLORIDE", "inchikey": "PHXHYPQRDRRSAN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9N3.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,8H2,(H3,9,10);1H", "smiles": "Cl.N=C(N)C=1C=CC=C(N)C1"}, {"compound_id": 3232113, "pref_name": "4-(CHLOROMETHYL)-2-(2,4-DICHLOROPHENYL)-1,3-DIOXOLANE", "inchikey": "UWFNCYWHUDMLAD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9Cl3O2/c11-4-7-5-14-10(15-7)8-2-1-6(12)3-9(8)13/h1-3,7,10H,4-5H2", "smiles": "ClC1=CC=C(C(Cl)=C1)C2OCC(O2)CCl"}, {"compound_id": 3443125, "pref_name": "2-P-CHLOROPHENYL-5-METHYL-4-(5'-METHYL-[1,3,4]-THIADIAZOL-2'-YL)-2,4-DIHYDRO-3-OXO-[1,2,4]-TRIAZOLE", "inchikey": "YJCIQECEBQKJLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClN5OS/c1-7-16-18(10-5-3-9(13)4-6-10)12(19)17(7)11-15-14-8(2)20-11/h3-6H,1-2H3", "smiles": "CC1=NN(C(=O)N1c2nnc(C)s2)c3ccc(Cl)cc3"}, {"compound_id": 3238620, "pref_name": "VALTRATE", "inchikey": "BDIAUFOIMFAIPU-KVJIRVJXSA-N", "inchi": "InChI=1/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3", "smiles": "O=C(OCC1=COC(OC(=O)CC(C)C)C2C1=CC(OC(=O)CC(C)C)C32OC3)C"}, {"compound_id": 3452960, "pref_name": "1-ACETYL-N-4-METHOXYBENZENESULFONYL-1,2,3,4-TETRAHYDROISOQUINOLINE THIOSEMICARBAZONE", "inchikey": "FKUSLMGTNYTNCJ-FYJGNVAPSA-N", "inchi": "InChI=1S/C19H22N4O3S2/c1-13(21-22-19(20)27)18-17-6-4-3-5-14(17)11-12-23(18)28(24,25)16-9-7-15(26-2)8-10-16/h3-10,18H,11-12H2,1-2H3,(H3,20,22,27)/b21-13+", "smiles": "COc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2\\C(=N\\NC(=S)N)\\C"}, {"compound_id": 3211107, "pref_name": "[D-MET(O)1]MC-LR", "inchikey": "FYGVSVGVTBXKSQ-ZKCOOUHSSA-N", "inchi": "InChI=1S/C51H78N10O13S/c1-28(2)25-39-48(68)60-42(50(71)72)32(6)44(64)56-36(17-14-23-54-51(52)53)46(66)55-35(19-18-29(3)26-30(4)40(74-9)27-34-15-12-11-13-16-34)31(5)43(63)58-38(49(69)70)20-21-41(62)61(8)33(7)45(65)57-37(47(67)59-39)22-24-75(10)73/h11-13,15-16,18-19,26,28,30-32,35-40,42H,7,14,17,20-25,27H2,1-6,8-10H3,(H,55,66)(H,56,64)(H,57,65)(H,58,63)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-26+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+,75?/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CCS(C)=O)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3237427, "pref_name": "PROPAN-2-YL [(2S)-3-METHYL-1-{[(1R)-1-(4-METHYLPHENYL)ETHYL]AMINO}-1-OXOBUTAN-2-YL]CARBAMATE", "inchikey": "NWUWYYSKZYIQAE-ZBFHGGJFSA-N", "inchi": "InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16+/m1/s1", "smiles": "CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C1=CC=C(C)C=C1"}, {"compound_id": 3227825, "pref_name": "2-BROMO-P-TERPHENYL", "inchikey": "YTLIDPYQVRVSCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Br/c19-18-13-7-6-12-17(18)16-11-5-4-10-15(16)14-8-2-1-3-9-14/h1-13H", "smiles": "Brc1ccccc1c2ccccc2c3ccccc3"}, {"compound_id": 3231829, "pref_name": "ZEATIN RIBOSIDE", "inchikey": "GOSWTRUMMSCNCW-SDBHATRESA-N", "inchi": "InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1", "smiles": "C/C(=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO"}, {"compound_id": 3255496, "pref_name": "N-(3-THIENYLCARBONYL)-DL-METHIONINE", "inchikey": "AQCNLDXJHBQKRG-QMMMGPOBSA-N", "inchi": "InChI=1/C10H13NO3S2/c1-15-4-3-8(10(13)14)11-9(12)7-2-5-16-6-7/h2,5-6,8H,3-4H2,1H3,(H,11,12)(H,13,14)", "smiles": "O=C(O)C(NC(=O)C1=CSC=C1)CCSC"}, {"compound_id": 3252709, "pref_name": "4-(DIETHYLAMINO)-2-METHYL-2-BUTENOIC ACID", "inchikey": "RKCYYKCHYZJRKP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NO2/c1-4-10(5-2)7-6-8(3)9(11)12/h6H,4-5,7H2,1-3H3,(H,11,12)", "smiles": "O=C(O)C(=CCN(CC)CC)C"}, {"compound_id": 3238763, "pref_name": "1-UNDECENE, 11,11-DIMETHOXY-", "inchikey": "NMUOIBRAVXKEQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12-13(14-2)15-3/h4,13H,1,5-12H2,2-3H3", "smiles": "COC(CCCCCCCCC=C)OC"}, {"compound_id": 3448591, "pref_name": "6-PHENETHYL-2-OXO-2H-PYRAN-4-YL 3-(4-ISOPROPYLPHENYL)PROPENOATE", "inchikey": "CCPYPPJNOOTTAG-RVDMUPIBSA-N", "inchi": "InChI=1S/C25H24O4/c1-18(2)21-12-8-20(9-13-21)11-15-24(26)29-23-16-22(28-25(27)17-23)14-10-19-6-4-3-5-7-19/h3-9,11-13,15-18H,10,14H2,1-2H3/b15-11+", "smiles": "CC(C)c1ccc(\\C=C\\C(=O)OC2=CC(=O)OC(=C2)CCc3ccccc3)cc1"}, {"compound_id": 3231899, "pref_name": "O-FLUOROSTYRENE", "inchikey": "YNQXOOPPJWSXMW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7F/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2", "smiles": "FC=1C=CC=CC1C=C"}, {"compound_id": 3453112, "pref_name": "2-BROMO-5-METHOXY-N'-[(1Z)-(4-METHYLPHENYL)METHYLENE]BENZOHYDRAZIDE", "inchikey": "YTJAQVWMYVAAHW-ZDLGFXPLSA-N", "inchi": "InChI=1S/C16H15BrN2O2/c1-11-3-5-12(6-4-11)10-18-19-16(20)14-9-13(21-2)7-8-15(14)17/h3-10H,1-2H3,(H,19,20)/b18-10-", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C/c2ccc(C)cc2"}, {"compound_id": 3430624, "pref_name": "2H-1,4-BENXOZAZIN-3(4H)-ONE ", "inchikey": "QRCGFTXRXYMJOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)", "smiles": "O=C1COc2ccccc2N1"}, {"compound_id": 3428776, "pref_name": "3-HYDROXY-5-(METHYLAMINO)-5-(1H-1,2,4-TRIAZOL-5-YL)PENTYLPHOSPHONIC ACID", "inchikey": "BIHQMRAWOMGHCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N4O4P/c1-9-7(8-10-5-11-12-8)4-6(13)2-3-17(14,15)16/h5-7,9,13H,2-4H2,1H3,(H,10,11,12)(H2,14,15,16)", "smiles": "CNC(CC(O)CCP(=O)(O)O)c1nc[nH]n1"}, {"compound_id": 3194247, "pref_name": "NORHYDROMORPHONE", "inchikey": "SWIRXSKBBSJXGY-UIHHKEIPSA-N", "inchi": "InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1,3,9-10,15,17-18H,2,4-7H2/t9-,10+,15-,16-/m0/s1", "smiles": "c1cc(c2c3c1C[C@@H]1[C@@H]4CCC(=O)[C@@H]([C@]34CCN1)O2)O"}, {"compound_id": 3443217, "pref_name": "7-(3-AMINOPYRROLIDIN-1-YL)-1-(2,6-DIFLUOROPHENYL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "MQDGJABWEBWQLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F2N3O3/c21-15-2-1-3-16(22)18(15)25-10-14(20(27)28)19(26)13-5-4-12(8-17(13)25)24-7-6-11(23)9-24/h1-5,8,10-11H,6-7,9,23H2,(H,27,28)", "smiles": "NC1CCN(C1)c2ccc3C(=O)C(=CN(c3c2)c4c(F)cccc4F)C(=O)O"}, {"compound_id": 3427983, "pref_name": "(2R,3R,4S,5R)-2-(5-IODO-4-METHYLSULFANYL-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYL-TETRAHYDRO-FURAN-3,4-DIOL ", "inchikey": "JEARWOQCLXHXLR-JJNLEZRASA-N", "inchi": "InChI=1S/C12H14IN3O3S/c1-5-8(17)9(18)12(19-5)16-3-6(13)7-10(16)14-4-15-11(7)20-2/h3-5,8-9,12,17-18H,1-2H3/t5-,8-,9-,12-/m1/s1", "smiles": "CSc1ncnc2c1c(I)cn2[C@@H]3O[C@H](C)[C@@H](O)[C@H]3O"}, {"compound_id": 3207191, "pref_name": "C11-SAS", "inchikey": "IWZVUKJVPRJMCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O3S/c1-3-5-7-8-10-11(9-6-4-2)15(12,13)14/h11H,3-10H2,1-2H3,(H,12,13,14)", "smiles": "O=S(O)(=O)C(CCCCCC)CCCC"}, {"compound_id": 3210781, "pref_name": "BENZOIC ACID (RPA 203328)", "inchikey": "OGYBDKOCZVSHQI-UHFFFAOYSA-N", "smiles": "CS(=O)(=O)c1cc(ccc1C(O)=O)C(F)(F)F"}, {"compound_id": 3455819, "pref_name": "(S)-4-ISOBUTYL-2-(2-ISOPROPYL-5-METHYL-PHENOXY)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "YQNMVWQXYKKQCS-PVCZSOGJSA-N", "inchi": "InChI=1S/C16H26NO2PS/c1-11(2)8-14-10-18-20(21,17-14)19-16-9-13(5)6-7-15(16)12(3)4/h6-7,9,11-12,14H,8,10H2,1-5H3,(H,17,21)/t14-,20?/m0/s1", "smiles": "CC(C)C[C@H]1COP(=S)(N1)Oc2cc(C)ccc2C(C)C"}, {"compound_id": 3259204, "pref_name": "N,N'-DIMETHYLHYDRAZODICARBOTHIOAMIDE", "inchikey": "XDNRHSANVXQAHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N4S2/c1-5-3(9)7-8-4(10)6-2/h1-2H3,(H2,5,7,9)(H2,6,8,10)", "smiles": "CNC(=S)NNC(=S)NC"}, {"compound_id": 3208412, "pref_name": "BENZENAMINE, 4,4'-[1,4-PHENYLENEBIS(1-METHYLETHYLIDENE)]BIS[2,6-DIMETHYL-", "inchikey": "BTHNNXVDXOFTBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H36N2/c1-17-13-23(14-18(2)25(17)29)27(5,6)21-9-11-22(12-10-21)28(7,8)24-15-19(3)26(30)20(4)16-24/h9-16H,29-30H2,1-8H3", "smiles": "Cc1cc(cc(C)c1N)C(C)(C)c1ccc(cc1)C(C)(C)c1cc(C)c(N)c(C)c1"}, {"compound_id": 3450901, "pref_name": "4-(4'-FLUOROPHENYL)-6-PHENYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "PNDQFIRJQKWOHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FN2S/c17-13-8-6-12(7-9-13)15-10-14(18-16(20)19-15)11-4-2-1-3-5-11/h1-10,15H,(H2,18,19,20)", "smiles": "Fc1ccc(cc1)C2NC(=S)NC(=C2)c3ccccc3"}, {"compound_id": 3440825, "pref_name": "3-(2,6-DIFLUOROPHENYL)-5-(5-(3,4-DIFLUOROPHENYL)THIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "MPNMGHKANNOBTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11F4N3S/c1-26-19(24-18(25-26)17-12(21)3-2-4-13(17)22)16-8-7-15(27-16)10-5-6-11(20)14(23)9-10/h2-9H,1H3", "smiles": "Cn1nc(nc1c2ccc(s2)c3ccc(F)c(F)c3)c4c(F)cccc4F"}, {"compound_id": 3252048, "pref_name": "3,7-DIMETHYLNONA-2,6-DIENENITRILE", "inchikey": "DHJVLXVXNFUSMU-NSJFVGFPSA-N", "inchi": "InChI=1S/C11H17N/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8H,4-5,7H2,1-3H3/b10-6+,11-8+", "smiles": "CCC(C)=CCCC(C)=CC#N"}, {"compound_id": 3453473, "pref_name": "METHYL 2-(2-((3-(4-ETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "PZVYFTMTFJNGHV-CJLVFECKSA-N", "inchi": "InChI=1S/C25H28N2O4/c1-6-18-11-13-19(14-12-18)23-17(2)24(27(3)26-23)31-15-20-9-7-8-10-21(20)22(16-29-4)25(28)30-5/h7-14,16H,6,15H2,1-5H3/b22-16+", "smiles": "CCc1ccc(cc1)c2nn(C)c(OCc3ccccc3\\C(=C/OC)\\C(=O)OC)c2C"}, {"compound_id": 3443102, "pref_name": "2-[N-(5-NITROBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(2,3-DICHLOROPIPERAZINE-1-YL)METHANONE", "inchikey": "UWGMWPDMZJIBPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N6O3S/c18-13-14(19)24(7-6-20-13)16(26)10-2-1-5-21-15(10)23-17-22-11-8-9(25(27)28)3-4-12(11)29-17/h1-5,8,13-14,20H,6-7H2,(H,21,22,23)", "smiles": "[O-][N+](=O)c1ccc2sc(Nc3ncccc3C(=O)N4CCNC(Cl)C4Cl)nc2c1"}, {"compound_id": 3217637, "pref_name": "ZINC MOLYBDATE", "inchikey": "LRXWDDLGCBKJHF-UHFFFAOYSA-N", "inchi": "InChI=1S/Mo.4O.Zn/q+6;4*-2;+2", "smiles": "[O--].[O--].[O--].[O--].[Zn++].[Mo+6]"}, {"compound_id": 3249018, "pref_name": "N-ETHYL-1-ISOPROPYLCYCLOHEXANECARBOXAMIDE", "inchikey": "GQFRNZVKWUZJJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO/c1-4-13-11(14)12(10(2)3)8-6-5-7-9-12/h10H,4-9H2,1-3H3,(H,13,14)", "smiles": "CCNC(=O)C1(CCCCC1)C(C)C"}, {"compound_id": 3431478, "pref_name": "METHYSTICIN", "inchikey": "GTEXBOVBADJOQH-FWEMWIAWSA-N", "inchi": "InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1", "smiles": "COC1=CC(=O)O[C@H](C1)\\C=C\\c2ccc3OCOc3c2"}, {"compound_id": 3234904, "pref_name": "ISOPENTYL 4-NITROBENZOATE", "inchikey": "KMOODDWVCAWHMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO4/c1-9(2)7-8-17-12(14)10-3-5-11(6-4-10)13(15)16/h3-6,9H,7-8H2,1-2H3", "smiles": "CC(C)CCOC(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3438018, "pref_name": "4-(4-BROMOPHENYL)-2-(3-NITROBENZYLTHIO)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "UCHAVNOMNSDYPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11BrN4O3S/c19-13-6-4-12(5-7-13)16-15(9-20)17(24)22-18(21-16)27-10-11-2-1-3-14(8-11)23(25)26/h1-8H,10H2,(H,21,22,24)", "smiles": "[O-][N+](=O)c1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3ccc(Br)cc3)c1"}, {"compound_id": 3235076, "pref_name": ".BETA.-ALANINE, N,N'-(9,10-DIHYDRO-4,8-DIHYDROXY-9,10-DIOXO-1,5-ANTHRACENEDIYL)BIS-, BIS(2-METHOXYETHYL) ESTER", "inchikey": "YVEWFPRYDOIMKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30N2O10/c1-35-11-13-37-19(31)7-9-27-15-3-5-17(29)23-21(15)25(33)24-18(30)6-4-16(22(24)26(23)34)28-10-8-20(32)38-14-12-36-2/h3-6,27-30H,7-14H2,1-2H3", "smiles": "COCCOC(=O)CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCC(=O)OCCOC)c1C2=O"}, {"compound_id": 3244749, "pref_name": "DINACTIN", "inchikey": "ZBDGIMZKOJALMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34)26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3", "smiles": "CCC1CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)OC(CC)CC4CCC(O4)C(C)C(=O)OC(C)CC5CCC(O5)C(C)C(=O)O1"}, {"compound_id": 2320433, "pref_name": "AN-2718", "inchikey": "HMAFTPZYFJFEHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BClO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2", "smiles": "OB1OCc2cc(Cl)ccc21"}, {"compound_id": 3243221, "pref_name": "DIBROMOACETYL BROMIDE", "inchikey": "SCQYFFYVHXLAQV-UHFFFAOYSA-N", "inchi": "InChI=1/C2HBr3O/c3-1(4)2(5)6/h1H", "smiles": "O=C(Br)C(Br)Br"}, {"compound_id": 3454269, "pref_name": "N'-(3-BROMOBENZOYL)-N-TERT-BUTYL-2-CHLOROBENZOHYDRAZIDE", "inchikey": "DIXZEXNHMDGSHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18BrClN2O2/c1-18(2,3)22(17(24)14-9-4-5-10-15(14)20)21-16(23)12-7-6-8-13(19)11-12/h4-11H,1-3H3,(H,21,23)", "smiles": "CC(C)(C)N(NC(=O)c1cccc(Br)c1)C(=O)c2ccccc2Cl"}, {"compound_id": 3213431, "pref_name": "1-(3-FLUOROPHENYL)-2-[4-[3-[5-(1,2,4-TRIAZOL-4-YL)-1H-INDOL-2-YL]PROPYL]PIPERAZIN-1-YL]ETHANOL", "inchikey": "PNDJGKITSSZBHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29FN6O/c26-21-4-1-3-19(13-21)25(33)16-31-11-9-30(10-12-31)8-2-5-22-14-20-15-23(6-7-24(20)29-22)32-17-27-28-18-32/h1,3-4,6-7,13-15,17-18,25,29,33H,2,5,8-12,16H2", "smiles": "c1cc(cc(c1)F)C(CN1CCN(CCCc2cc3cc(ccc3[nH]2)n2cnnc2)CC1)O"}, {"compound_id": 3224394, "pref_name": "1,2-ETHANEDIAMINE, N-[2-[(1-METHYLETHYLIDENE)AMINO]ETHYL]-N'-[2-[[2-[(1-METHYLETHYLIDENE)AMINO]ETHYL]AMINO]ETHYL]-", "inchikey": "RNSVADAHBNMOEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H31N5/c1-13(2)18-11-9-16-7-5-15-6-8-17-10-12-19-14(3)4/h15-17H,5-12H2,1-4H3", "smiles": "CC(=NCCNCCNCCNCCN=C(C)C)C"}, {"compound_id": 3260030, "pref_name": "9,10-ANTHRACENEDIONE, 1-METHOXY-4-[(4-METHYLPHENYL)AMINO]-", "inchikey": "BWOZYUXKRAILOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17NO3/c1-13-7-9-14(10-8-13)23-17-11-12-18(26-2)20-19(17)21(24)15-5-3-4-6-16(15)22(20)25/h3-12,23H,1-2H3", "smiles": "COc1ccc(Nc2ccc(C)cc2)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3230196, "pref_name": "6-METHYL-3-(4-METHYL-3-PENTENYL)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "XLKJWMUGWUWYGB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-11(2)5-4-6-13-8-7-12(3)14(9-13)10-15/h5,8,10,12,14H,4,6-7,9H2,1-3H3", "smiles": "O=CC1CC(=CCC1C)CCC=C(C)C"}, {"compound_id": 3218908, "pref_name": "[R(R*,R*)]-2,3-BIS(ACETOXY)SUCCINIC ACID", "inchikey": "DNISEZBAYYIQFB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O8/c1-3(9)15-5(7(11)12)6(8(13)14)16-4(2)10/h5-6H,1-2H3,(H,11,12)(H,13,14)", "smiles": "O=C(O)C(OC(=O)C)C(OC(=O)C)C(=O)O"}, {"compound_id": 3244380, "pref_name": "4-MORPHOLINECARBONYL CHLORIDE", "inchikey": "XMWFMEYDRNJSOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8ClNO2/c6-5(8)7-1-3-9-4-2-7/h1-4H2", "smiles": "ClC(=O)N1CCOCC1"}, {"compound_id": 3231856, "pref_name": "TETRAHYDRO-4-METHOXY-5,5-DIMETHYL-1H-PYRIMIDIN-2-ONE", "inchikey": "JCAFJPDEUMZITK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14N2O2/c1-7(2)4-8-6(10)9-5(7)11-3/h5H,4H2,1-3H3,(H2,8,9,10)", "smiles": "O=C1NCC(C)(C)C(OC)N1"}, {"compound_id": 3242191, "pref_name": "2-BENZO[F]QUINOLIN-3-YL-1H-INDENE-1,3(2H)-DIONE, DISULPHO DERIVATIVE", "inchikey": "DGWSYIALHUJWQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13NO8S2/c24-20-14-7-10-17(32(26,27)28)22(33(29,30)31)18(14)21(25)19(20)16-9-6-13-12-4-2-1-3-11(12)5-8-15(13)23-16/h1-10,19H,(H,26,27,28)(H,29,30,31)", "smiles": "O[S](=O)(=O)c1ccc2C(=O)C(c3ccc4c(ccc5ccccc45)n3)C(=O)c2c1[S](O)(=O)=O;[Na+].[Na+].[O-][S](=O)(=O)c1ccc2C(=O)C(c3ccc4c(ccc5ccccc45)n3)C(=O)c2c1[S]([O-])(=O)=O"}, {"compound_id": 3436878, "pref_name": "2,4-DIMETHOXY-7,8,9,10-TETRAHYDROAZEPINO[2,1-B]QUINAZOLIN-12(6H)-ONE", "inchikey": "GUGHWLKZQNJNFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3/c1-19-10-8-11-14(12(9-10)20-2)16-13-6-4-3-5-7-17(13)15(11)18/h8-9H,3-7H2,1-2H3", "smiles": "COc1cc(OC)c2N=C3CCCCCN3C(=O)c2c1"}, {"compound_id": 3229008, "pref_name": "1-CYCLOHEXYLBUTAN-1-ONE", "inchikey": "UYMHLXHLPQIDMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-2-6-10(11)9-7-4-3-5-8-9/h9H,2-8H2,1H3", "smiles": "CCCC(=O)C1CCCCC1"}, {"compound_id": 3433938, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-(3-NITROPHENOXY)PROPANOATE", "inchikey": "NWGNGKFTCKHHON-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14BrClF3N3O5/c1-12(35-16-4-2-3-15(9-16)30(32)33)21(31)34-11-29-19(13-5-7-14(24)8-6-13)17(10-28)18(23)20(29)22(25,26)27/h2-9,12H,11H2,1H3", "smiles": "CC(Oc1cccc(c1)[N+](=O)[O-])C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F"}, {"compound_id": 3210940, "pref_name": "(A-METHOXYBENZYL)OXIRANE", "inchikey": "QUJNFKZHJQYMOM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-11-10(9-7-12-9)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3", "smiles": "O(C)C(C=1C=CC=CC1)C2OC2"}, {"compound_id": 3434095, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-1-ETHYL-4-METHYL-3-NITRO-6-PROPOXY-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "FRHNZONNLFZTKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClN4O3/c1-4-8-25-15-9-12(3)16(22(23)24)17(21(15)5-2)20-11-13-6-7-14(18)19-10-13/h6-7,10,12,15,20H,4-5,8-9,11H2,1-3H3", "smiles": "CCCOC1CC(C)C(=C(NCc2ccc(Cl)nc2)N1CC)[N+](=O)[O-]"}, {"compound_id": 3217713, "pref_name": "PIPERONAL", "inchikey": "SATCULPHIDQDRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2", "smiles": "O=Cc1ccc2OCOc2c1"}, {"compound_id": 3259902, "pref_name": "1H-IMIDAZOLE, 2-ETHYL-", "inchikey": "PQAMFDRRWURCFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3,(H,6,7)", "smiles": "CCc1ncc[nH]1"}, {"compound_id": 3257092, "pref_name": "TRICYCLO[3.3.1.13,7]DECANE, 1-CHLORO-", "inchikey": "OZNXTQSXSHODFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15Cl/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2/t7-,8+,9-,10-", "smiles": "ClC12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3238991, "pref_name": "2,6-DI(BUTAN-2-YL)-4-[2-(3,4-DICHLOROPHENYL)HYDRAZINYLIDENE]CYCLOHEXA-2,5-DIEN-1-ONE", "inchikey": "VGANZMWYFSFZLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24Cl2N2O/c1-5-12(3)16-9-15(10-17(20(16)25)13(4)6-2)24-23-14-7-8-18(21)19(22)11-14/h7-13,23H,5-6H2,1-4H3/t12-,13-/m1/s1", "smiles": "CCC(C)C1=CC(C=C(C(C)CC)C1=O)=NNC1=CC(Cl)=C(Cl)C=C1"}, {"compound_id": 3440878, "pref_name": "8-CHLORO-N-(2-FLUOROPHENYL)-5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "WUGRYFYWKBJEIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClFN5O2S/c1-7-11(14)12-17-13(18-20(12)8(2)16-7)23(21,22)19-10-6-4-3-5-9(10)15/h3-6,19H,1-2H3", "smiles": "Cc1nc(C)n2nc(nc2c1Cl)S(=O)(=O)Nc3ccccc3F"}, {"compound_id": 3208836, "pref_name": "DECYL 2-METHYLISOCROTONATE", "inchikey": "UCGAWLWEQSSTNO-RZNTYIFUSA-N", "inchi": "InChI=1/C15H28O2/c1-4-6-7-8-9-10-11-12-13-17-15(16)14(3)5-2/h5H,4,6-13H2,1-3H3", "smiles": "O=C(OCCCCCCCCCC)C(=CC)C"}, {"compound_id": 3443165, "pref_name": "3-HYDROXY-4-(3-METHOXYBENZYLIDENEAMINO)NAPHTHALENE-1-SULFONIC ACID", "inchikey": "IORKIBPLYNCOOO-YBFXNURJSA-N", "inchi": "InChI=1S/C18H15NO5S/c1-24-13-6-4-5-12(9-13)11-19-18-15-8-3-2-7-14(15)17(10-16(18)20)25(21,22)23/h2-11,20H,1H3,(H,21,22,23)/b19-11+", "smiles": "COc1cccc(\\C=N\\c2c(O)cc(c3ccccc23)S(=O)(=O)O)c1"}, {"compound_id": 3428600, "pref_name": "2,3-BIS(4-HYDROXYPHENYL)PROPANOIC ACID ", "inchikey": "JQSIVFUCJPWZBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4/c16-12-5-1-10(2-6-12)9-14(15(18)19)11-3-7-13(17)8-4-11/h1-8,14,16-17H,9H2,(H,18,19)", "smiles": "OC(=O)C(Cc1ccc(O)cc1)c2ccc(O)cc2"}, {"compound_id": 3249923, "pref_name": "1,1'-BIPHENYL, 4-METHYL-4'-PENTYL-", "inchikey": "ZGBOHJUSTPZQPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22/c1-3-4-5-6-16-9-13-18(14-10-16)17-11-7-15(2)8-12-17/h7-14H,3-6H2,1-2H3", "smiles": "CCCCCc1ccc(cc1)c1ccc(C)cc1"}, {"compound_id": 3431285, "pref_name": "2-(4-HYDROXYBENZYLIDENE)-N-(2-NITROPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "DKNPSTNVDPKHRT-OQLLNIDSSA-N", "inchi": "InChI=1S/C14H12N4O3S/c19-11-7-5-10(6-8-11)9-15-17-14(22)16-12-3-1-2-4-13(12)18(20)21/h1-9,19H,(H2,16,17,22)/b15-9+", "smiles": "Oc1ccc(\\C=N\\NC(=S)Nc2ccccc2[N+](=O)[O-])cc1"}, {"compound_id": 3239266, "pref_name": "PHOSPHORIC ACID, MIXED 3-BROMO-2,2-DIMETHYLPROPYL AND 2-BROMOETHYL AND 2-CHLOROETHYL ESTERS", "inchikey": "GZSKSYDWLZIPOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18Br2ClO4P/c1-9(2,7-11)8-16-17(13,14-5-3-10)15-6-4-12/h3-8H2,1-2H3", "smiles": "CC(C)(CBr)COP(=O)(OCCCl)OCCBr"}, {"compound_id": 3245339, "pref_name": "3,7,11,15-TETRAMETHYLHEXADECANOIC ACID", "inchikey": "RLCKHJSFHOZMDR-UHFFFAOYSA-N", "inchi": "InChI=1/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O"}, {"compound_id": 3198694, "pref_name": "1,1,1,2,2,3,3,4,4,5,6,6,6-TRIDECAFLUORO-5-IODOHEXANE", "inchikey": "JZNOXYXRJDVNOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F13I/c7-1(8,3(11,12)5(14,15)16)2(9,10)4(13,20)6(17,18)19", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(I)C(F)(F)F"}, {"compound_id": 3236396, "pref_name": "1,1,2,2-TETRAFLUORO-1-(2-METHOXYETHOXY)ETHANE", "inchikey": "XSEUCSPTQSHAQM-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8F4O2/c1-10-2-3-11-5(8,9)4(6)7/h4H,2-3H2,1H3", "smiles": "FC(F)C(F)(F)OCCOC"}, {"compound_id": 3240022, "pref_name": "ETHYL 4-CHLORO-3-FORMYL-5,6-DIHYDRO-2H-PYRIDINE-1-CARBOXYLATE", "inchikey": "BMUCDCSKVFZPSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12ClNO3/c1-2-14-9(13)11-4-3-8(10)7(5-11)6-12/h6H,2-5H2,1H3", "smiles": "CCOC(=O)N1CCC(=C(C1)C=O)Cl"}, {"compound_id": 3440381, "pref_name": "(2-CHLORO-4-ETHANESULFONYL-3-ETHOXY-PHENYL)-(3-HYDROXY-2,5-DIMETHYL-1-OXY-3H-IMIDAZOL-4-YL)-METHANONE", "inchikey": "GGWVCNFBTHDSCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2O6S/c1-5-25-16-12(26(23,24)6-2)8-7-11(13(16)17)15(20)14-9(3)18(21)10(4)19(14)22/h7-8,22H,5-6H2,1-4H3", "smiles": "CCOc1c(Cl)c(ccc1S(=O)(=O)CC)C(=O)c2c(C)[n+]([O-])c(C)n2O"}, {"compound_id": 3459543, "pref_name": "NARINGENIN-7-O-(6''-E-P-COUMAROYL-BETA-D-GLUCOPYRANOSIDE)", "inchikey": "AQMMYBPDRUPNPC-NFEHXDFKSA-N", "inchi": "InChI=1S/C30H28O13/c31-16-5-3-15(4-6-16)22-12-21(35)26-20(34)10-17(11-23(26)42-22)41-30-29(39)28(38)27(37)24(43-30)13-40-25(36)8-2-14-1-7-18(32)19(33)9-14/h1-11,22,24,27-34,37-39H,12-13H2/b8-2+/t22-,24+,27+,28-,29+,30+/m0/s1", "smiles": "O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H]1O"}, {"compound_id": 3447386, "pref_name": "4-(2-((1R,2R)-4-(TERT-BUTYLDIMETHYLSILYLOXY)-1,2-DIMETHYLCYCLOHEXYL)ETHYL)FURAN-2(5H)-ONE", "inchikey": "DMTPJDMHJKAIQQ-QMBUQHDCSA-N", "inchi": "InChI=1S/C20H36O3Si/c1-15-12-17(23-24(6,7)19(2,3)4)9-11-20(15,5)10-8-16-13-18(21)22-14-16/h13,15,17H,8-12,14H2,1-7H3/t15-,17?,20-/m1/s1", "smiles": "C[C@@H]1CC(CC[C@@]1(C)CCC2=CC(=O)OC2)O[Si](C)(C)C(C)(C)C"}, {"compound_id": 3436682, "pref_name": "5-(3,5-DIMETHOXY-PHENYL)-9-HYDROXY-8H-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6-ONE", "inchikey": "OOGGZRBWFGFYQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16O7/c1-24-11-3-10(4-12(5-11)25-2)18-13-6-16-17(28-9-27-16)7-14(13)20(22)15-8-26-21(23)19(15)18/h3-7,22H,8-9H2,1-2H3", "smiles": "COc1cc(OC)cc(c1)c2c3C(=O)OCc3c(O)c4cc5OCOc5cc24"}, {"compound_id": 3244541, "pref_name": "DIMETHYL 5-[ETHYL[[4-[[4-HYDROXY-3-[[[2-METHYL-5-(1-OXODODECYL)PHENYL]AMINO]CARBONYL]-1-NAPHTHYL]AZO]PHENYL]SULPHONYL]AMINO]ISOPHTHALATE", "inchikey": "BRUWQWPJMQFIFT-UHFFFAOYSA-N", "inchi": "InChI=1/C48H54N4O9S/c1-6-8-9-10-11-12-13-14-15-20-44(53)33-22-21-32(3)42(30-33)49-46(55)41-31-43(39-18-16-17-19-40(39)45(41)54)51-50-36-23-25-38(26-24-36)62(58,59)52(7-2)37-28-34(47(56)60-4)27-35(29-37)48(57)61-5/h16-19,21-31,54H,6-15,20H2,1-5H3,(H,49,55)", "smiles": "O=C(OC)C=1C=C(C=C(C1)N(CC)S(=O)(=O)C2=CC=C(N=NC3=CC(C(=O)NC4=CC(=CC=C4C)C(=O)CCCCCCCCCCC)=C(O)C=5C=CC=CC35)C=C2)C(=O)OC"}, {"compound_id": 3239943, "pref_name": "4-TERT-BUTYL HYDROGEN N-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]-L-ASPARTATE", "inchikey": "FODJWPHPWBKDON-IBGZPJMESA-N", "inchi": "InChI=1/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)", "smiles": "O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC(=O)OC(C)(C)C"}, {"compound_id": 3454150, "pref_name": "N2-(5-CHLORO-2-METHYLPHENYL)-N3-ISOPENTYL-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "UGXCUTWWUATBHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN4O2/c1-11(2)8-9-22-19(26)17-18(24-14(5)13(4)23-17)20(27)25-16-10-15(21)7-6-12(16)3/h6-7,10-11H,8-9H2,1-5H3,(H,22,26)(H,25,27)", "smiles": "CC(C)CCNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2C"}, {"compound_id": 3251118, "pref_name": "DIETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-PROPYLPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "LWTBKXCBXFZYDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO4/c1-6-9-12-13(15(18)20-7-2)10(4)17-11(5)14(12)16(19)21-8-3/h12,17H,6-9H2,1-5H3", "smiles": "CCCC1C(=C(C)NC(=C1C(=O)OCC)C)C(=O)OCC"}, {"compound_id": 3437493, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(4-CHLORO,2-NITROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "SDHBIAUFTVKUFX-QNEJGDQOSA-N", "inchi": "InChI=1S/C28H23Cl2N5O4/c1-39-22-10-7-18(8-11-22)23-17-26(36)34(21-6-4-5-19(29)15-21)28(33-13-2-3-14-33)27(23)32-31-24-12-9-20(30)16-25(24)35(37)38/h4-12,15-17H,2-3,13-14H2,1H3/b32-31+", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2N=Nc3ccc(Cl)cc3[N+](=O)[O-])N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3220716, "pref_name": "2-HYDROXYPROPIOPHENONE", "inchikey": "WLVPRARCUSRDNI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,10H,1H3", "smiles": "O=C(C=1C=CC=CC1)C(O)C"}, {"compound_id": 3195863, "pref_name": "DISODIUM 3-[[4-(ACETYLAMINO)PHENYL]AZO]-4-HYDROXY-5-[[(P-TOLYL)SULPHONYL]AMINO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "RHEGITQOJDSUSE-UHFFFAOYSA-L", "inchi": "InChI=1/C25H22N4O10S3.2Na/c1-14-3-9-19(10-4-14)40(32,33)29-21-13-20(41(34,35)36)11-16-12-22(42(37,38)39)24(25(31)23(16)21)28-27-18-7-5-17(6-8-18)26-15(2)30;;/h3-13,29,31H,1-2H3,(H,26,30)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C(O)=C3C(C=C(C=C3NS(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3452902, "pref_name": "3-(4-(2-AMINOTHIAZOL-4-YL)PHENYL)-6-BROMO-2-(PYRIDIN-4-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "XNRRMXJRWIDMBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14BrN5OS/c23-15-3-6-18-17(11-15)21(29)28(20(26-18)14-7-9-25-10-8-14)16-4-1-13(2-5-16)19-12-30-22(24)27-19/h1-12H,(H2,24,27)", "smiles": "Nc1nc(cs1)c2ccc(cc2)N3C(=O)c4cc(Br)ccc4N=C3c5ccncc5"}, {"compound_id": 3444344, "pref_name": "4-(5-(4-CHLOROPHENYLAMINO)-1,3,4-THIADIAZOL-2-YLTHIO)BENZENESULFONAMIDE", "inchikey": "GRTABXWMMFDQAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN4O2S3/c15-9-1-3-10(4-2-9)17-13-18-19-14(23-13)22-11-5-7-12(8-6-11)24(16,20)21/h1-8H,(H,17,18)(H2,16,20,21)", "smiles": "NS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(Cl)cc3)s2)cc1"}, {"compound_id": 3248968, "pref_name": "1-CHLORO-3-NITROBENZENE", "inchikey": "KMAQZIILEGKYQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1cccc(Cl)c1"}, {"compound_id": 3244256, "pref_name": "CYCLOHEXEN-1-YLTOLUENE", "inchikey": "CVNBWDMYHUGFDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16/c1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h5-8,10H,2-4,9H2,1H3", "smiles": "Cc1ccccc1C1=CCCCC1"}, {"compound_id": 3215781, "pref_name": "2-BROMO-N-(4-ETHOXYPHENYL)-3-METHYLBUTYRAMIDE", "inchikey": "YSNUIYSGRLFLTI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18BrNO2/c1-4-17-11-7-5-10(6-8-11)15-13(16)12(14)9(2)3/h5-9,12H,4H2,1-3H3,(H,15,16)", "smiles": "O=C(NC1=CC=C(OCC)C=C1)C(Br)C(C)C"}, {"compound_id": 3437917, "pref_name": "N-BENZOYL-N'-ADAMANTYL THIOUREA", "inchikey": "KFDSYGAJDHZDSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2OS/c21-16(15-4-2-1-3-5-15)19-17(22)20-18-9-12-6-13(10-18)8-14(7-12)11-18/h1-5,12-14H,6-11H2,(H2,19,20,21,22)", "smiles": "O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c4ccccc4"}, {"compound_id": 3440031, "pref_name": "1-(4-(1-ACETYL-5-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-4-AMINO-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "XIXNYSUPINWLEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN6O2/c1-12-23-27(20(29)25(12)22)15-9-7-14(8-10-15)18-11-19(26(24-18)13(2)28)16-5-3-4-6-17(16)21/h3-10,19H,11,22H2,1-2H3", "smiles": "CC(=O)N1N=C(CC1c2ccccc2Cl)c3ccc(cc3)N4N=C(C)N(N)C4=O"}, {"compound_id": 3239500, "pref_name": "VERRUCOSIDIN", "inchikey": "JSVLNARHSWZARV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O6/c1-12(11-22(6)21-23(7,30-21)16(5)28-22)10-13(2)18-24(8,29-18)19-14(3)17(26-9)15(4)20(25)27-19/h10-11,16,18,21H,1-9H3", "smiles": "COC1=C(C)C(=O)OC(=C1C)C1(C)OC1C(C)=CC(C)=CC1(C)OC(C)C2(C)OC12"}, {"compound_id": 3444451, "pref_name": "6-(4-CHLOROPHENYLAMINO)QUINAZOLINE-5,8-DIONE", "inchikey": "ICYZFIDXSMLJLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClN3O2/c15-8-1-3-9(4-2-8)18-11-5-12(19)13-10(14(11)20)6-16-7-17-13/h1-7,18H", "smiles": "Clc1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1"}, {"compound_id": 3254313, "pref_name": "(-)-PSEUDOCOCAINE", "inchikey": "ZPUCINDJVBIVPJ-LXTVHRRPSA-N", "inchi": "InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15-/m1/s1", "smiles": "CN1[C@@H]2CC[C@H]1[C@H]([C@@H](C2)OC(=O)c1ccccc1)C(=O)OC"}, {"compound_id": 3220719, "pref_name": "4-FLUOROBENZENE-1,2-DIAMINE", "inchikey": "KWEWNOOZQVJONF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7FN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2", "smiles": "FC1=CC=C(N)C(N)=C1"}, {"compound_id": 3206304, "pref_name": "L-2,4-DIAMINOBUTYRIC ACID", "inchikey": "OGNSCSPNOLGXSM-VKHMYHEASA-O", "inchi": "InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1", "smiles": "C(CN)C(C(=O)O)N"}, {"compound_id": 3256685, "pref_name": "SPHEROPHYSINE", "inchikey": "BNYZYAWCGAEIKT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22N4/c1-9(2)5-8-14(10(12)13)7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13)", "smiles": "N=C(N)N(CC=C(C)C)CCCCN"}, {"compound_id": 3219132, "pref_name": "4-NITROSOTOLUENE", "inchikey": "NYJYFSGMYHSTNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c1-6-2-4-7(8-9)5-3-6/h2-5H,1H3", "smiles": "Cc1ccc(cc1)N=O"}, {"compound_id": 3460275, "pref_name": "5-(3-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE", "inchikey": "CHOFOIZYGVGSTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N4OS/c1-26-18-7-5-17(6-8-18)25-13-11-24(12-14-25)10-2-3-16-4-9-19-20(15-16)23-21(27)22-19/h4-9,15H,2-3,10-14H2,1H3,(H2,22,23,27)", "smiles": "COc1ccc(cc1)N2CCN(CCCc3ccc4NC(=S)Nc4c3)CC2"}, {"compound_id": 2324423, "pref_name": "VALINE", "inchikey": "KZSNJWFQEVHDMF-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1", "smiles": "CC(C)[C@H](N)C(=O)O"}, {"compound_id": 3255690, "pref_name": "2-ETHYLCYCLOHEXANOL", "inchikey": "CFYUBZHJDXXXQE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-2-7-5-3-4-6-8(7)9/h7-9H,2-6H2,1H3", "smiles": "OC1CCCCC1CC"}, {"compound_id": 3229377, "pref_name": "HEXANOYL FLUORIDE", "inchikey": "AURYBMCZYGIOJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11FO/c1-2-3-4-5-6(7)8/h2-5H2,1H3", "smiles": "CCCCCC(=O)F"}, {"compound_id": 3222583, "pref_name": "N-(4-CHLORO-2-METHOXYPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "MTECNYYSWQTZLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClNO6P/c1-25-17-10-13(19)6-7-15(17)20-18(21)14-8-11-4-2-3-5-12(11)9-16(14)26-27(22,23)24/h2-10H,1H3,(H,20,21)(H2,22,23,24)", "smiles": "COc1c(NC(=O)c2cc3c(cccc3)cc2OP(=O)(O)O)ccc(Cl)c1"}, {"compound_id": 2125760, "pref_name": "AMANTADINE", "inchikey": "DKNWSYNQZKUICI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2", "smiles": "NC12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3450616, "pref_name": "N-(2-CHLORO-4-NITROPHENYL)-4-NITROBENZENESULFONAMIDE", "inchikey": "HSGNUDDAIMKDDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClN3O6S/c13-11-7-9(16(19)20)3-6-12(11)14-23(21,22)10-4-1-8(2-5-10)15(17)18/h1-7,14H", "smiles": "[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]"}, {"compound_id": 3225314, "pref_name": "AMEBUCORT", "inchikey": "QRRVOCXLQYLNEC-PPJDWOAVSA-N", "inchi": "InChI=1S/C28H40O7/c1-6-7-24(33)35-28(23(32)15-34-17(3)29)11-9-20-19-12-16(2)21-13-18(30)8-10-26(21,4)25(19)22(31)14-27(20,28)5/h13,16,19-20,22,25,31H,6-12,14-15H2,1-5H3/t16-,19-,20-,22-,25+,26-,27-,28-/m0/s1", "smiles": "CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(C)=O"}, {"compound_id": 3202441, "pref_name": "DICETYL ADIPATE", "inchikey": "RQIKFACUZHNEDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-41-37(39)33-29-30-34-38(40)42-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCCC"}, {"compound_id": 3248101, "pref_name": "2-OXOHEPTANEDIOIC ACID", "inchikey": "HABHUTWTLGRDDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)", "smiles": "OC(=O)CCCCC(=O)C(=O)O"}, {"compound_id": 3251684, "pref_name": "HEX-2-ENAL", "inchikey": "MBDOYVRWFFCFHM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3", "smiles": "CCCC=CC=O"}, {"compound_id": 3207416, "pref_name": "3,3',5,5'-TETRA-TERT-BUTYL-4,4'-DIBENZOQUINONE", "inchikey": "GQIGHOCYKUBBOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H40O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16H,1-12H3", "smiles": "CC(C)(C)C1=CC(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C"}, {"compound_id": 3454976, "pref_name": "(E)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANO-N-METHYLPROPIONIMIDAMIDE", "inchikey": "OPFFMHIZJROPHR-RVDMUPIBSA-N", "inchi": "InChI=1S/C11H13ClN4/c1-3-11(15-8-13)16(2)7-9-4-5-10(12)14-6-9/h4-6H,3,7H2,1-2H3/b15-11+", "smiles": "CC\\C(=N/C#N)\\N(C)Cc1ccc(Cl)nc1"}, {"compound_id": 3211867, "pref_name": "BUTANOYL CHLORIDE, 3-METHYL-", "inchikey": "ISULZYQDGYXDFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3", "smiles": "CC(C)CC(Cl)=O"}, {"compound_id": 3231461, "pref_name": "2-HYDROXY-2-METHYLPROPIONALDEHYDE", "inchikey": "HNVAGBIANFAIIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-4(2,6)3-5/h3,6H,1-2H3", "smiles": "CC(C)(O)C=O"}, {"compound_id": 3428621, "pref_name": "3-(2,4-DIFLUORO-PHENYL)-1-(2,4-DIMETHOXY-PHENYL)-PROPENONE ", "inchikey": "BSBQFSHOSLNJAB-XBXARRHUSA-N", "inchi": "InChI=1S/C17H14F2O3/c1-21-13-6-7-14(17(10-13)22-2)16(20)8-4-11-3-5-12(18)9-15(11)19/h3-10H,1-2H3/b8-4+", "smiles": "COc1ccc(C(=O)\\C=C\\c2ccc(F)cc2F)c(OC)c1"}, {"compound_id": 3249408, "pref_name": "1,3-BENZENEDIOL, 4,4'-(5-HYDROXYPENTYLIDENE)BIS-", "inchikey": "INPTVGAWRSNOSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O5/c18-8-2-1-3-13(14-6-4-11(19)9-16(14)21)15-7-5-12(20)10-17(15)22/h4-7,9-10,13,18-22H,1-3,8H2", "smiles": "OCCCCC(c1c(O)cc(O)cc1)c1c(O)cc(O)cc1"}, {"compound_id": 3237200, "pref_name": "BENZENEACETONITRILE, 4-NITRO-", "inchikey": "PXNJGLAVKOXITN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2", "smiles": "[O-][N+](=O)c1ccc(CC#N)cc1"}, {"compound_id": 3439556, "pref_name": "4-(2-HYDROXY-3-METHOXYBENZYLIDENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE", "inchikey": "FMELKCNOYUTRJU-UDWIEESQSA-N", "inchi": "InChI=1S/C19H19N3O3/c1-13-17(20-12-14-8-7-11-16(25-3)18(14)23)19(24)22(21(13)2)15-9-5-4-6-10-15/h4-12,23H,1-3H3/b20-12+", "smiles": "COc1cccc(\\C=N\\C2=C(C)N(C)N(C2=O)c3ccccc3)c1O"}, {"compound_id": 3211521, "pref_name": "DIPHENOXARSIN-10-YL OXIDE", "inchikey": "VCRZAKVGPJFABU-UHFFFAOYSA-N", "inchi": "InChI=1/C24H16As2O3/c1-5-13-21-17(9-1)25(18-10-2-6-14-22(18)27-21)29-26-19-11-3-7-15-23(19)28-24-16-8-4-12-20(24)26/h1-16H", "smiles": "O([As]1c2ccccc2Oc3ccccc13)[As]4c5ccccc5Oc6ccccc46"}, {"compound_id": 3255969, "pref_name": "VERATRONITRILE", "inchikey": "OSEQIDSFSBWXRE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,1-2H3", "smiles": "N#CC1=CC=C(OC)C(OC)=C1"}, {"compound_id": 3193006, "pref_name": "5-FORMYLSALICYLIC ACID", "inchikey": "UTCFOFWMEPQCSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12)", "smiles": "OC(=O)c1c(O)ccc(C=O)c1"}, {"compound_id": 3259861, "pref_name": "1-ETHYL-2-((1-ETHYL-1,2-DIHYDRO-2-QUINOLYLIDENE)METHYL)QUINOLINIUM CHLORIDE", "inchikey": "MHQOURYMHSSLDM-UHFFFAOYSA-M", "inchi": "InChI=1/C23H23N2.ClH/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].CC[n+]3c4ccccc4ccc3C=C2C=C/c1ccccc1N2CC"}, {"compound_id": 3236335, "pref_name": "CLOXACEPRIDE", "inchikey": "VZNJZQAFQDEJOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27Cl2N3O4/c1-4-27(5-2)11-10-25-22(29)17-12-18(24)19(13-20(17)30-3)26-21(28)14-31-16-8-6-15(23)7-9-16/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,25,29)(H,26,28)", "smiles": "CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(Cl)cc2)cc1OC"}, {"compound_id": 3224462, "pref_name": "BETA-D-FRUCTOFURANOSYL ALPHA-D-GLUCOPYRANOSIDE, MONO(3-(4-HYDROXYDEC-1-ENYL) 2-(2-HYDROXYETHYL) 9-HYDROGEN NONANE-1,2,9-TRICARBOXYLATE)", "inchikey": "UYCORZHZFZCRHD-AALVTZLDSA-N", "inchi": "InChI=1S/C36H62O18/c1-2-3-4-8-13-23(41)14-10-12-22(11-7-5-6-9-15-26(42)43)35(16-17-37,34(50)54-36(21-40)32(49)29(46)25(20-39)53-36)18-27(44)52-33-31(48)30(47)28(45)24(19-38)51-33/h10,12,22-25,28-33,37-41,45-49H,2-9,11,13-21H2,1H3,(H,42,43)/b12-10+/t22-,23+,24-,25?,28?,29-,30?,31-,32?,33-,35+,36?/m1/s1", "smiles": "CCCCCCC(O)CC=CC(CCCCCCC(O)=O)C(CCO)(CC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O"}, {"compound_id": 3427395, "pref_name": "1-ETHYL-9H-PYRIDO[3,4-B]INDOLE ", "inchikey": "YTQRHYCHEIXUIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-8,15H,2H2,1H3", "smiles": "CCc1nccc2c3ccccc3[nH]c12"}, {"compound_id": 3451643, "pref_name": "(R)-2-((2S,3S,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-3-3-ETHOXYCARBONYLPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "LPWVMUHDEBWFCO-NZBFACKJSA-N", "inchi": "InChI=1S/C17H21NO7S/c1-2-24-17(23)9-3-5-10(6-4-9)18-12(20)8-26-16(18)15-14(22)13(21)11(7-19)25-15/h3-6,11,13-16,19,21-22H,2,7-8H2,1H3/t11-,13-,14+,15+,16-/m1/s1", "smiles": "CCOC(=O)c1ccc(cc1)N2[C@H](SCC2=O)[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O"}, {"compound_id": 3221996, "pref_name": "[D-ASP3]MC-LW", "inchikey": "KEUIEPSPMZCRNU-MGDFNBQSSA-N", "inchi": "InChI=1S/C53H70N8O12/c1-29(2)23-41-50(67)60-43(53(71)72)27-45(62)56-42(26-36-28-54-39-18-14-13-17-37(36)39)51(68)57-38(20-19-30(3)24-31(4)44(73-9)25-35-15-11-10-12-16-35)32(5)47(64)58-40(52(69)70)21-22-46(63)61(8)34(7)49(66)55-33(6)48(65)59-41/h10-20,24,28-29,31-33,38,40-44,54H,7,21-23,25-27H2,1-6,8-9H3,(H,55,66)(H,56,62)(H,57,68)(H,58,64)(H,59,65)(H,60,67)(H,69,70)(H,71,72)/b20-19+,30-24+/t31-,32-,33+,38-,40+,41-,42-,43+,44-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](Cc2c[NH]c3ccccc32)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3240724, "pref_name": "3-BROMO-2,2-BIS(BROMOMETHYL)PROPANOL", "inchikey": "QEJPOEGPNIVDMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2", "smiles": "OCC(CBr)(CBr)CBr"}, {"compound_id": 3193631, "pref_name": "14-DEOXYLACTUCIN", "inchikey": "LLUKLZVIROBDGI-SCUASFONSA-N", "inchi": "InChI=1S/C15H16O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,10,12-14,17H,3-4H2,1-2H3/t10-,12-,13+,14+/m0/s1", "smiles": "CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12"}, {"compound_id": 3442300, "pref_name": "1-METHYL-3-BENZYLTHIO-4-CARBETHOXYPYRAZOLE-5-AMINOPROPYL ISOTHIOCYANATE", "inchikey": "GMWVASJAFUSCBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4O2S2/c1-3-24-18(23)15-16(20-11-7-10-19-13-25)22(2)21-17(15)26-12-14-8-5-4-6-9-14/h4-6,8-9,20H,3,7,10-12H2,1-2H3", "smiles": "CCOC(=O)c1c(SCc2ccccc2)nn(C)c1NCCCN=C=S"}, {"compound_id": 3210681, "pref_name": "COPPER SULPHATE PENTAHYDRATE", "inchikey": "JZCCFEFSEZPSOG-UHFFFAOYSA-L", "inchi": "InChI=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2", "smiles": "O.O.O.O.O.[Cu++].[O-]S([O-])(=O)=O"}, {"compound_id": 3447984, "pref_name": "1-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)-3-PHENYLUREA", "inchikey": "LYMOTVUDMNMSPY-HAVVHWLPSA-N", "inchi": "InChI=1S/C18H14F3N3OS/c1-12-11-24(15-9-5-6-13(10-15)18(19,20)21)17(26-12)23-16(25)22-14-7-3-2-4-8-14/h2-11H,1H3,(H,22,25)/b23-17+", "smiles": "CC1=CN(\\C(=N/C(=O)Nc2ccccc2)\\S1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 2323687, "pref_name": "CEFTIBUTEN", "inchikey": "UNJFKXSSGBWRBZ-BJCIPQKHSA-N", "inchi": "InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1", "smiles": "Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1"}, {"compound_id": 3432591, "pref_name": "ALPHA-ENDOSULFAN", "inchikey": "RDYMFSUJUZBWLH-IOPZMNTHSA-N", "inchi": "InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7+,8-,19?", "smiles": "ClC1=C(Cl)[C@@]2(Cl)[C@@H]3COS(=O)OC[C@@H]3[C@]1(Cl)C2(Cl)Cl"}, {"compound_id": 2322447, "pref_name": "SODIUM PERBORATE", "inchikey": "JBUKJLNBQDQXLI-UHFFFAOYSA-N", "inchi": "InChI=1S/B2H4O8.2Na/c3-1(4)7-9-2(5,6)10-8-1;;/h3-6H;;/q-2;2*+1", "smiles": "O[B-]1(O)OO[B-](O)(O)OO1.[Na+].[Na+]"}, {"compound_id": 3246754, "pref_name": "2,4,6-TRIMETHYL-3,5-DIOXAHEPTANE", "inchikey": "TWWSMHPNERSWRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-6(2)9-8(5)10-7(3)4/h6-8H,1-5H3", "smiles": "CC(C)OC(C)OC(C)C"}, {"compound_id": 3212924, "pref_name": "N-(3-ACETYL-4-HYDROXYPHENYL)METHANESULPHONAMIDE", "inchikey": "DSQXYAPFBZKYLU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO4S/c1-6(11)8-5-7(3-4-9(8)12)10-15(2,13)14/h3-5,10,12H,1-2H3", "smiles": "O=C(C1=CC(=CC=C1O)NS(=O)(=O)C)C"}, {"compound_id": 3236148, "pref_name": "NEOQUASSIN", "inchikey": "BDQNCUODBJZKIY-NUPPOKJBSA-N", "inchi": "InChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16?,19+,21-,22+/m1/s1", "smiles": "COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O"}, {"compound_id": 3258060, "pref_name": "TETRAHYDRO-4-METHYL-2-PHENYL-2H-PYRAN-4-OL", "inchikey": "UUQVBQLAIFOJHO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-12(13)7-8-14-11(9-12)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3", "smiles": "OC1(C)CCOC(C=2C=CC=CC2)C1"}, {"compound_id": 3213911, "pref_name": "9,10-ANTHRACENEDIONE, 1-[(3-HYDROXYPROPYL)AMINO]-4-(METHYLAMINO)-", "inchikey": "AWFZMEBVAIDNSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O3/c1-19-13-7-8-14(20-9-4-10-21)16-15(13)17(22)11-5-2-3-6-12(11)18(16)23/h2-3,5-8,19-21H,4,9-10H2,1H3", "smiles": "CNc1ccc(NCCCO)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3460908, "pref_name": "N-(4-FLUOROPHENYL)CINNAMAMIDE", "inchikey": "FSGUMUYMSDYGOB-IZZDOVSWSA-N", "inchi": "InChI=1S/C15H12FNO/c16-13-7-9-14(10-8-13)17-15(18)11-6-12-4-2-1-3-5-12/h1-11H,(H,17,18)/b11-6+", "smiles": "Fc1ccc(NC(=O)\\C=C\\c2ccccc2)cc1"}, {"compound_id": 2322326, "pref_name": "AZD-1236", "inchikey": "SFJFBTPHDHUUPU-OAHLLOKOSA-N", "inchi": "InChI=1S/C15H19ClN4O5S/c1-15(13(21)18-14(22)19-15)9-26(23,24)20-6-4-11(5-7-20)25-12-3-2-10(16)8-17-12/h2-3,8,11H,4-7,9H2,1H3,(H2,18,19,21,22)/t15-/m1/s1", "smiles": "C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)NC(=O)NC1=O"}, {"compound_id": 3428310, "pref_name": "3-BENZYL-4-HYDROXY-NAPHTHALENE-1-SULFONIC ACID AMIDE ", "inchikey": "GPAGLTJYUATJGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO3S/c18-22(20,21)16-11-13(10-12-6-2-1-3-7-12)17(19)15-9-5-4-8-14(15)16/h1-9,11,19H,10H2,(H2,18,20,21)", "smiles": "NS(=O)(=O)c1cc(Cc2ccccc2)c(O)c3ccccc13"}, {"compound_id": 3240441, "pref_name": "1-S-[N-(SULFOOXY)HEX-5-ENIMIDOYL]-1-THIOHEXOPYRANOSE (GLUCOBRASSICANAPIN)", "inchikey": "XMJFVIGTHMOGNZ-URYVQPGZSA-N", "inchi": "InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1", "smiles": "C=CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3198343, "pref_name": "MONOBUTYL TIN ION", "inchikey": "ZJMYWUHJLGCXKC-UHFFFAOYSA-N", "inchi": "1S/C5H11.Sn/c1-3-5-4-2;/h1,3-5H2,2H3;/q;+3", "smiles": "CCCCC[Sn+3]"}, {"compound_id": 3228625, "pref_name": "3,3',5,5'-TETRAMETHYLBENZIDINE", "inchikey": "UAIUNKRWKOVEES-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3", "smiles": "CC1=CC(=CC(=C1N)C)C2=CC(=C(C(=C2)C)N)C"}, {"compound_id": 3446820, "pref_name": "(4AS,7R)-1,4A-DIMETHYL-7-(PROP-1-EN-2-YL)-2,3,4,4A,5,6,7,8-OCTAHYDRONAPHTHALEN-2-OL", "inchikey": "APWLDLGOYJHNIK-ATFAPYMMSA-N", "inchi": "InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12,14,16H,1,5-9H2,2-4H3/t12-,14?,15+/m1/s1", "smiles": "CC(=C)[C@@H]1CC[C@@]2(C)CCC(O)C(=C2C1)C"}, {"compound_id": 3455895, "pref_name": "(E)-METHYL 4-CYANO-9,9-DIMETHYL-5,7-DIOXO-2,8-DIOXA-3,6-DIAZADEC-3-EN-10-OATE", "inchikey": "PUZKFLWNNGFOJN-AWNIVKPZSA-N", "inchi": "InChI=1S/C10H13N3O6/c1-10(2,8(15)17-3)19-9(16)12-7(14)6(5-11)13-18-4/h1-4H3,(H,12,14,16)/b13-6+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC(=O)OC(C)(C)C(=O)OC"}, {"compound_id": 3198349, "pref_name": "9\u00df,11\u00df-EPOXY-17,21-DIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "MONKXVNQUJNHLQ-LGLNQOIUSA-N", "inchi": "InChI=1/C24H30O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,28)19(27)12-29-14(2)25/h7-8,10,13,17-18,20,28H,5-6,9,11-12H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)C)C4(C)CC5OC532)C"}, {"compound_id": 3258164, "pref_name": "ISOPROPYL 9,10-BIS(CHLOROTHIO)OCTADECANOATE", "inchikey": "BDLLOACFERESGW-UHFFFAOYSA-N", "inchi": "InChI=1/C21H40Cl2O2S2/c1-4-5-6-7-9-12-15-19(26-22)20(27-23)16-13-10-8-11-14-17-21(24)25-18(2)3/h18-20H,4-17H2,1-3H3", "smiles": "O=C(OC(C)C)CCCCCCCC(SCl)C(SCl)CCCCCCCC"}, {"compound_id": 3242497, "pref_name": "SARIN", "inchikey": "DYAHQFWOVKZOOW-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3", "smiles": "CC(C)OP(C)(F)=O"}, {"compound_id": 2319270, "pref_name": "MALTOL", "inchikey": "XPCTZQVDEJYUGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3", "smiles": "Cc1occc(=O)c1O"}, {"compound_id": 3217478, "pref_name": "1,1'-(BUTANE-1,4-DIYL)BISIMIDAZOLIDINE-2,4-DIONE", "inchikey": "QVCHURCDMVHMGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O4/c15-7-5-13(9(17)11-7)3-1-2-4-14-6-8(16)12-10(14)18/h1-6H2,(H,11,15,17)(H,12,16,18)", "smiles": "O=C1CN(CCCCN2CC(=O)NC2=O)C(=O)N1"}, {"compound_id": 3451274, "pref_name": "1-(3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-ETHYL-4-OXO-4,5-DIHYDRO-3H-IMIDAZO[4,5-C]PYRIDINE-5-CARBONYL)-N,N-DIETHYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "CIFOYQONHPSYSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H35N9O3/c1-4-27-33-25-17-19-40(32(44)39-18-9-12-26(39)30(42)38(5-2)6-3)31(43)28(25)41(27)20-21-13-15-22(16-14-21)23-10-7-8-11-24(23)29-34-36-37-35-29/h7-8,10-11,13-17,19,26H,4-6,9,12,18,20H2,1-3H3,(H,34,35,36,37)", "smiles": "CCN(CC)C(=O)C1CCCN1C(=O)N2C=Cc3nc(CC)n(Cc4ccc(cc4)c5ccccc5c6nnn[nH]6)c3C2=O"}, {"compound_id": 3198729, "pref_name": "3-FLUORO-P-TOLUIC ACID", "inchikey": "XUQCONCMPCVUDM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)", "smiles": "O=C(O)C1=CC=C(C(F)=C1)C"}, {"compound_id": 3220496, "pref_name": "2-BUTANOL", "inchikey": "BTANRVKWQNVYAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3", "smiles": "CCC(C)O"}, {"compound_id": 3219891, "pref_name": "NORPATCHOULENOL", "inchikey": "OSQSDJNIURJARY-MHDGFBEUSA-N", "inchi": "InChI=1S/C14H22O/c1-12(2)10-6-8-13(3)11(9-10)5-4-7-14(12,13)15/h4-5,10-11,15H,6-9H2,1-3H3/t10-,11-,13+,14-/m1/s1", "smiles": "CC1(C)[C@@H]2CC[C@@]3(C)[C@H](C=CC[C@@]13O)C2"}, {"compound_id": 2123303, "pref_name": "CALCIUM GLUCONATE", "inchikey": "NEEHYRZPVYRGPP-IYEMJOQQSA-L", "inchi": "InChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1", "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]"}, {"compound_id": 3450091, "pref_name": "5-[[4-(4-BROMOBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "RQSZXBCQXOUFMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrN2O3S/c18-12-5-3-11(4-6-12)16(22)23-13-7-1-10(2-8-13)9-14-15(21)20-17(24)19-14/h1-8,14H,9H2,(H2,19,20,21,24)", "smiles": "Brc1ccc(cc1)C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3243708, "pref_name": "4-CHLOROBENZALDEHYDE-GLYCOLACETAL", "inchikey": "NYXNQWTXUSTEGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6H2", "smiles": "Clc1ccc(cc1)C2OCCO2"}, {"compound_id": 3211632, "pref_name": "2-METHYL-3-NITROANISOLE", "inchikey": "HQCZLEAGIOIIMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-6-7(9(10)11)4-3-5-8(6)12-2/h3-5H,1-2H3", "smiles": "COc1cccc(c1C)[N+](=O)[O-]"}, {"compound_id": 3227772, "pref_name": "PREGNA-1,4-DIENE-3,20-DIONE, 6-FLUORO-11-HYDROXY-16-METHYL-21-[(1-OXOPENTYL)OXY]-, (6A,11\u00c3\u0178,16A)-", "inchikey": "ASVQNGFDDHFBPT-VJBCMVKLSA-N", "inchi": "InChI=1S/C27H37FO5/c1-5-6-7-23(32)33-14-22(31)24-15(2)10-18-17-12-20(28)19-11-16(29)8-9-26(19,3)25(17)21(30)13-27(18,24)4/h8-9,11,15,17-18,20-21,24-25,30H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,21+,24-,25-,26+,27+/m1/s1", "smiles": "CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C"}, {"compound_id": 3205053, "pref_name": "1,2-DIPHENYLETHYLAMINE", "inchikey": "DTGGNTMERRTPLR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15N/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11,15H2", "smiles": "NC(C=1C=CC=CC1)CC=2C=CC=CC2"}, {"compound_id": 3193241, "pref_name": "PEG-4 OLEATE", "inchikey": "YFBRYDITTBYWAL-KTKRTIGZSA-N", "inchi": "InChI=1S/C26H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)32-25-24-31-23-22-30-21-20-29-19-18-27/h9-10,27H,2-8,11-25H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCCOCCOCCOCCO"}, {"compound_id": 3228940, "pref_name": "4-METHYL-N3-[4-(PYRIDIN-3-YL)-1,3-THIAZOL-2-YL]BENZENE-1,3-DIAMINE DIHYDROCHLORIDE", "inchikey": "JKQOCRHWVAAVFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4S/c1-10-4-5-12(16)7-13(10)18-15-19-14(9-20-15)11-3-2-6-17-8-11/h2-9H,16H2,1H3,(H,18,19)", "smiles": "Cc1ccc(N)cc1Nc1nc(cs1)-c1cccnc1"}, {"compound_id": 3214671, "pref_name": "5-DEOXYADENOSINE", "inchikey": "XGYIMTFOTBMPFP-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1", "smiles": "[C@H]1(O[C@@H]([C@@H](O)[C@H]1O)C)[N]2C3=C(N=C2)C(=NC=N3)N"}, {"compound_id": 3438908, "pref_name": "3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2HCHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-2-PHENYL-THIAZOLIDIN-4-ONE", "inchikey": "JPCJGWWOHDNZIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N6O4S/c1-18-15-26(38)40-24-16-22(13-14-23(18)24)39-30-33-28(32-29(34-30)35(2)3)31-20-9-11-21(12-10-20)36-25(37)17-41-27(36)19-7-5-4-6-8-19/h4-16,27H,17H2,1-3H3,(H,31,32,33,34)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SCC3=O)c4ccccc4)nc(Oc5ccc6C(=CC(=O)Oc6c5)C)n1"}, {"compound_id": 3459959, "pref_name": "4-AMINO-N-((4-OXO-3-O-TOLYL-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "MSESCHHIRSAHLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O3S/c1-15-6-2-5-9-20(15)26-21(25-19-8-4-3-7-18(19)22(26)27)14-24-30(28,29)17-12-10-16(23)11-13-17/h2-13,24H,14,23H2,1H3", "smiles": "Cc1ccccc1N2C(=Nc3ccccc3C2=O)CNS(=O)(=O)c4ccc(N)cc4"}, {"compound_id": 3239329, "pref_name": "1-CHLORO-4-[4-CHLORO-1-(4-FLUOROPHENYL)-1-BUTENYL]BENZENE", "inchikey": "KGGHMPJQVZWWES-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13Cl2F/c17-11-1-2-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h2-10H,1,11H2", "smiles": "FC1=CC=C(C=C1)C(=CCCCl)C2=CC=C(Cl)C=C2"}, {"compound_id": 3227191, "pref_name": "5-[(4,8-DISULPHO-2-NAPHTHYL)AZO]SALICYLIC ACID", "inchikey": "VKENSDHOFBIEGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12N2O9S2/c20-14-5-4-9(6-13(14)17(21)22)18-19-10-7-12-11(16(8-10)30(26,27)28)2-1-3-15(12)29(23,24)25/h1-8,20H,(H,21,22)(H,23,24,25)(H,26,27,28)", "smiles": "O=C(O)c1cc(ccc1O)N=Nc3cc2c(cccc2c(c3)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3434932, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "ODVKOWARCPWLAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClF3IN2O2S/c1-19(2,10-30-3)27-18(29)16-12(5-4-6-15(16)25)17(28)26-11-7-8-14(21)13(9-11)20(22,23)24/h4-9H,10H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(Cl)c(c2)C(F)(F)F"}, {"compound_id": 3200984, "pref_name": "O-BROMOPHENYL ACETATE", "inchikey": "BEHBHYYPTOHUHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2-5H,1H3", "smiles": "CC(=O)Oc1c(Br)cccc1"}, {"compound_id": 3241003, "pref_name": "N,N-DIHEXYL-5-OXOPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "OVTOJTYOERMOBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H32N2O2/c1-3-5-7-9-13-19(14-10-8-6-4-2)17(21)15-11-12-16(20)18-15/h15H,3-14H2,1-2H3,(H,18,20)", "smiles": "CCCCCCN(CCCCCC)C(=O)C1CCC(=O)N1"}, {"compound_id": 3222123, "pref_name": "4-PHENYLPIPERIDINE-4-CARBOXYLIC ACID--HYDROGEN CHLORIDE (1/1)", "inchikey": "DZZGGKPKWGPNJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO2/c14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)", "smiles": "OC(=O)C1(CCNCC1)c1ccccc1"}, {"compound_id": 3245080, "pref_name": "1-FLUORO-2,4,6-TRINITROBENZENE", "inchikey": "XPARNGAWWCCOIM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2FN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H", "smiles": "O=[N+]([O-])C=1C=C(C(F)=C(C1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3249742, "pref_name": "PROPANENITRILE, 3-[(1-PHENYL-1H-TETRAZOL-5-YL)THIO]-", "inchikey": "MRIBCCHYZOSDOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N5S/c11-7-4-8-16-10-12-13-14-15(10)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2", "smiles": "N#CCCSc1nnnn1c1ccccc1"}, {"compound_id": 3206845, "pref_name": "(2-HYDROXYTRIMETHYLENE)BIS[(3-CHLORO-2-HYDROXYPROPYL)DIMETHYLAMMONIUM] DICHLORIDE", "inchikey": "GCBHIWKOWOZKPT-UHFFFAOYSA-L", "inchi": "InChI=1/C13H30Cl2N2O3.2ClH/c1-16(2,7-11(18)5-14)9-13(20)10-17(3,4)8-12(19)6-15;;/h11-13,18-20H,5-10H2,1-4H3;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].ClCC(O)C[N+](C)(C)CC(O)C[N+](C)(C)CC(O)CCl"}, {"compound_id": 3458136, "pref_name": "3,3'-(4-BENZYL-5-HYDROXY-2-OXO-6-PHENETHYLDIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)BIS(N'-HYDROXYBENZIMIDAMIDE)", "inchikey": "SMPFVGOGVVEABT-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H38N6O4/c36-33(38-44)28-15-7-13-26(19-28)22-40-30(18-17-24-9-3-1-4-10-24)32(42)31(21-25-11-5-2-6-12-25)41(35(40)43)23-27-14-8-16-29(20-27)34(37)39-45/h1-16,19-20,30-32,42,44-45H,17-18,21-23H2,(H2,36,38)(H2,37,39)", "smiles": "N\\C(=N\\O)\\c1cccc(CN2C(CCc3ccccc3)C(O)C(Cc4ccccc4)N(Cc5cccc(c5)\\C(=N/O)\\N)C2=O)c1"}, {"compound_id": 3213127, "pref_name": "(\u00b1)-7-[[(4-FLUOROPHENYL)METHYL]AMINO]-8-METHYLNONAN-1-OIC ACID", "inchikey": "YZYKBQUWMPUVEN-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19H,3-7,12H2,1-2H3,(H,20,21)", "smiles": "O=C(O)CCCCCC(NCC1=CC=C(F)C=C1)C(C)C"}, {"compound_id": 3449388, "pref_name": "(Z)-2-ETHOXYETHYL 3-(4-((2-CHLOROTHIAZOL-5-YL)METHOXY)BENZYLAMINO)-2-CYANOBUT-2-ENOATE", "inchikey": "MGJJYDMKOUZCGK-JXAWBTAJSA-N", "inchi": "InChI=1S/C20H22ClN3O4S/c1-3-26-8-9-27-19(25)18(10-22)14(2)23-11-15-4-6-16(7-5-15)28-13-17-12-24-20(21)29-17/h4-7,12,23H,3,8-9,11,13H2,1-2H3/b18-14-", "smiles": "CCOCCOC(=O)\\C(=C(\\C)/NCc1ccc(OCc2cnc(Cl)s2)cc1)\\C#N"}, {"compound_id": 3245291, "pref_name": "DIETHYL SEC-BUTYLETHYLMALONATE", "inchikey": "WZFGIKMWBJCRBU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O4/c1-6-10(5)13(7-2,11(14)16-8-3)12(15)17-9-4/h10H,6-9H2,1-5H3", "smiles": "O=C(OCC)C(C(=O)OCC)(CC)C(C)CC"}, {"compound_id": 3241310, "pref_name": "3-METHYL-1,2,4-TRITHIANE", "inchikey": "UXPUEXDAOSQIQS-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8S3/c1-4-5-2-3-6-7-4/h4H,2-3H2,1H3", "smiles": "S1SC(SCC1)C"}, {"compound_id": 3212559, "pref_name": "EZLOPITANT, HYDROXY-", "inchikey": "FBOIFJGFNUAMIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H38N2O2/c1-31(2,34)26-14-15-27(35-3)25(20-26)21-32-29-24-16-18-33(19-17-24)30(29)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,24,28-30,32,34H,16-19,21H2,1-3H3", "smiles": "CC(C)(c1ccc(c(c1)CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)OC)O"}, {"compound_id": 3454218, "pref_name": "N,N'-(3,3'-(BUT-2-YNE-1,4-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "MNCNHZZVQCNZGC-GPAWKIAZSA-N", "inchi": "InChI=1S/C22H22Cl2N10O4/c23-19-5-3-17(13-25-19)15-31-11-9-29(21(31)27-33(35)36)7-1-2-8-30-10-12-32(22(30)28-34(37)38)16-18-4-6-20(24)26-14-18/h3-6,13-14H,7-12,15-16H2/b27-21+,28-22+", "smiles": "[O-][N+](=O)\\N=C\\1/N(CC#CCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3460581, "pref_name": "1-(4-(4-METHYLPIPERAZINE-1-CARBONYL)PHENYL)-3-(3-(TRIFLUOROMETHYL)PHENYL)UREA", "inchikey": "DSBAJYREADPSEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N4O2/c1-26-9-11-27(12-10-26)18(28)14-5-7-16(8-6-14)24-19(29)25-17-4-2-3-15(13-17)20(21,22)23/h2-8,13H,9-12H2,1H3,(H2,24,25,29)", "smiles": "CN1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2"}, {"compound_id": 3231201, "pref_name": "DIMETHYL 4,4'-(1,2-ETHANEDIYLBIS(OXY))BIS(3-CHLOROBENZOATE)", "inchikey": "MMRCXPIWRDKMHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2O6/c1-23-17(21)11-3-5-15(13(19)9-11)25-7-8-26-16-6-4-12(10-14(16)20)18(22)24-2/h3-6,9-10H,7-8H2,1-2H3", "smiles": "COC(=O)c1cc(Cl)c(OCCOc2c(Cl)cc(cc2)C(=O)OC)cc1"}, {"compound_id": 3427308, "pref_name": "NITROBENZYLMERCAPTOPURINE RIBONUCLEOSIDE", "inchikey": "DYCJFJRCWPVDHY-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(cc4)[N+](=O)[O-])ncnc23"}, {"compound_id": 3254609, "pref_name": "2-(2-METHOXY-4-(METHYLSULFINYL)PHENYL)-1H-IMIDAZO(4,5-C)PYRIDINE", "inchikey": "JQUKCPUPFALELS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O2S/c1-19-13-7-9(20(2)18)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8H,1-2H3,(H,16,17)", "smiles": "[H+].[Cl-].COc1cc(ccc1c2[nH]c3cnccc3n2)[S](C)=O"}, {"compound_id": 3207511, "pref_name": "2-(PERFLUOROOCTYL)ETHANOL (8:2 FTOH)", "inchikey": "JJUBFBTUBACDHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2", "smiles": "C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO"}, {"compound_id": 3435715, "pref_name": "2-(1-(2,4-DIHYDROXYPHENYL)-3-(2-HYDROXYPHENYL)ALLYLIDENE)-N-(4-FLUOROPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "STVYMLLRMORWMR-PUMILQKDSA-N", "inchi": "InChI=1S/C22H18FN3O4/c23-15-6-8-16(9-7-15)24-22(30)26-25-19(18-11-10-17(27)13-21(18)29)12-5-14-3-1-2-4-20(14)28/h1-13,27-29H,(H2,24,26,30)/b12-5+,25-19+", "smiles": "Oc1ccc(\\C(=N\\NC(=O)Nc2ccc(F)cc2)\\C=C\\c3ccccc3O)c(O)c1"}, {"compound_id": 3251148, "pref_name": "3,6,9,12,15-PENTAOXATETRACOSAN-1-OL", "inchikey": "IMRGTADRXKJFSM-UHFFFAOYSA-N", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2123835, "pref_name": "ENZALUTAMIDE", "inchikey": "WXCXUHSOUPDCQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)", "smiles": "CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F"}, {"compound_id": 3238167, "pref_name": "(Z)-14-METHYLHEXADEC-8-ENAL", "inchikey": "HSGUJTMCFWXGAP-ALCCZGGFSA-N", "inchi": "InChI=1/C17H32O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,16-17H,3-4,6,8-15H2,1-2H3", "smiles": "CCC(C)CCCCC=C/CCCCCCC=O"}, {"compound_id": 3215823, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(2S)-2-[4-(HYDROXYMETHYL)-6-METHYLPYRIMIDIN-2-YL]OXY-3-METHOXY-3,3-DIPHENYLPROPANOYL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "HYNPRXQATWYSER-KFXNSFBMSA-N", "inchi": "InChI=1S/C28H30N2O11/c1-15-13-18(14-31)30-27(29-15)40-23(25(37)41-26-21(34)19(32)20(33)22(39-26)24(35)36)28(38-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19-23,26,31-34H,14H2,1-2H3,(H,35,36)/t19-,20-,21+,22-,23+,26?/m0/s1", "smiles": "Cc1cc(CO)nc(n1)O[C@H](C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C(c1ccccc1)(c1ccccc1)OC"}, {"compound_id": 3240980, "pref_name": "2-METHYLHEXA-1,5-DIENE", "inchikey": "SLQMKNPIYMOEGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12/c1-4-5-6-7(2)3/h4H,1-2,5-6H2,3H3", "smiles": "CC(=C)CCC=C"}, {"compound_id": 3251140, "pref_name": "ACETAMIDE, N-[3-(ETHYLAMINO)-4-METHYLPHENYL]-", "inchikey": "MRNDZGBBVKUGJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-4-12-11-7-10(13-9(3)14)6-5-8(11)2/h5-7,12H,4H2,1-3H3,(H,13,14)", "smiles": "CCNc1cc(NC(=O)C)ccc1C"}, {"compound_id": 3442376, "pref_name": "(DIMETHOXYPHOSPHORYL)(PHENYL)METHYL 2-(3-FLUOROPHENOXY)ACETATE", "inchikey": "GLGYXQKGVNWQRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FO6P/c1-21-25(20,22-2)17(13-7-4-3-5-8-13)24-16(19)12-23-15-10-6-9-14(18)11-15/h3-11,17H,12H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(F)c1)c2ccccc2"}, {"compound_id": 3429166, "pref_name": "PYRAZOLOPYRIDAZINE 1", "inchikey": "GBNWWXHUOVAUHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N6O/c1-24-13-5-2-4-12(10-13)21-17-18-9-7-15(22-17)14-11-20-23-16(14)6-3-8-19-23/h2-11H,1H3,(H,18,21,22)", "smiles": "COc1cccc(Nc2nccc(n2)c3cnn4ncccc34)c1"}, {"compound_id": 3219301, "pref_name": "ALPHA-ISOBUTOXYTOLUENE", "inchikey": "ADHMUPZYLITZIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-10(2)8-12-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(C)COCc1ccccc1"}, {"compound_id": 3220564, "pref_name": "[1,1'-BIPHENYL]-2,5-DICARBOXYLIC ACID, 4'-METHYL-, DIMETHYL ESTER", "inchikey": "LETKDZPIJVKUHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O4/c1-11-4-6-12(7-5-11)15-10-13(16(18)20-2)8-9-14(15)17(19)21-3/h4-10H,1-3H3", "smiles": "COC(=O)c1cc(c2ccc(C)cc2)c(cc1)C(=O)OC"}, {"compound_id": 3452965, "pref_name": "1-ACETYL-6,7-DIMETHOXY-N-4-METHYLBENZENESULFONYL-1,2,3,4-TETRAHYDROISOQUINOLINE THIOSEMICARBAZONE", "inchikey": "WTHCWYGVEBNHFD-OEAKJJBVSA-N", "inchi": "InChI=1S/C21H26N4O4S2/c1-13-5-7-16(8-6-13)31(26,27)25-10-9-15-11-18(28-3)19(29-4)12-17(15)20(25)14(2)23-24-21(22)30/h5-8,11-12,20H,9-10H2,1-4H3,(H3,22,24,30)/b23-14+", "smiles": "COc1cc2CCN(C(\\C(=N\\NC(=S)N)\\C)c2cc1OC)S(=O)(=O)c3ccc(C)cc3"}, {"compound_id": 3240589, "pref_name": "TP_4802", "inchikey": "UXEXPVAWQLGFAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13Cl2O4P/c1-5(7)3-11-13(9,10)12-4-6(2)8/h5-6H,3-4H2,1-2H3,(H,9,10)", "smiles": "CC(Cl)COP(O)(=O)OCC(C)Cl"}, {"compound_id": 3242431, "pref_name": "9-OCTADECENOIC ACID, 18-SULFO-, (9Z)-, COMPD. WITH 2,2',2''-NITRILOTRIS[ETHANOL] (1:1)", "inchikey": "HSSSOROKXFGCHN-UPHRSURJSA-N", "inchi": "InChI=1S/C18H34O5S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23/h1-2H,3-17H2,(H,19,20)(H,21,22,23)/b2-1-", "smiles": "OCCN(CCO)CCO.OC(=O)CCCCCCCC=C/CCCCCCCCS(O)(=O)=O"}, {"compound_id": 3447572, "pref_name": "(E)-ETHYL 3-[(R)-1-PHENYLETHYLAMINO]-3-(4-(TRIFLUOROMETHYL)-PHENYLAMINO)-2-CYANOACRYLATE", "inchikey": "KAHJBIATAPTMAA-IWHJNQCMSA-N", "inchi": "InChI=1S/C21H20F3N3O2/c1-3-29-20(28)18(13-25)19(26-14(2)15-7-5-4-6-8-15)27-17-11-9-16(10-12-17)21(22,23)24/h4-12,14,26-27H,3H2,1-2H3/b19-18+/t14-/m1/s1", "smiles": "CCOC(=O)\\C(=C(/N[C@H](C)c1ccccc1)\\Nc2ccc(cc2)C(F)(F)F)\\C#N"}, {"compound_id": 3256256, "pref_name": "ETHYL 2-BENZYLBENZOYLACETATE", "inchikey": "KSTSKHKQRFGSJH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18O3/c1-2-21-18(20)16(13-14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3", "smiles": "O=C(OCC)C(C(=O)C=1C=CC=CC1)CC=2C=CC=CC2"}, {"compound_id": 3429084, "pref_name": "5,6-DIMETHOXY-2-(4-(MORPHOLINOMETHYL)PHENOXY)-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "DXPFFPDCRUGNRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO5/c1-25-19-11-16-12-21(22(24)18(16)13-20(19)26-2)28-17-5-3-15(4-6-17)14-23-7-9-27-10-8-23/h3-6,11,13,21H,7-10,12,14H2,1-2H3", "smiles": "COc1cc2CC(Oc3ccc(CN4CCOCC4)cc3)C(=O)c2cc1OC"}, {"compound_id": 3459436, "pref_name": "(E)-N'-BENZYLIDENE-2-((4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETOHYDRAZIDE", "inchikey": "HQXRUOUVNDIVDN-BUVRLJJBSA-N", "inchi": "InChI=1S/C22H18N6OS/c29-20(25-24-15-17-7-3-1-4-8-17)16-30-22-27-26-21(18-11-13-23-14-12-18)28(22)19-9-5-2-6-10-19/h1-15H,16H2,(H,25,29)/b24-15+", "smiles": "O=C(CSc1nnc(c2ccncc2)n1c3ccccc3)N\\N=C\\c4ccccc4"}, {"compound_id": 3197319, "pref_name": "ACETIC ACID, (M-NITROPHENYL)-", "inchikey": "WUKHOVCMWXMOOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)Cc1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3447942, "pref_name": "N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "YDQNHCDNFDJLTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O3/c1-5-24-10-8-16-6-7-18(14(2)12-16)25-11-9-20-19(23)17-13-15(3)21-22(17)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,20,23)", "smiles": "CCOCCc1ccc(OCCNC(=O)c2cc(C)nn2C)c(C)c1"}, {"compound_id": 3435165, "pref_name": "3-((3,5-DIMETHYLPHENYLTHIO)METHYL)-N4,N5-DIPROPYLISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "XWAXFRQCGGPSCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O3S/c1-5-7-21-19(24)17-16(23-26-18(17)20(25)22-8-6-2)12-27-15-10-13(3)9-14(4)11-15/h9-11H,5-8,12H2,1-4H3,(H,21,24)(H,22,25)", "smiles": "CCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCCC"}, {"compound_id": 3219117, "pref_name": "2,8-DIHYDROMIREX", "inchikey": "DBAOHFBTAATJBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H2Cl10/c11-3-1-5(13)4(12)2(7(3,15)9(5,17)18)8(3,16)10(19,20)6(1,4)14/h1-2H", "smiles": "ClC1(Cl)C2(Cl)C3C4(Cl)C(Cl)(Cl)C5(Cl)C(C1(Cl)C35Cl)C24Cl"}, {"compound_id": 3258863, "pref_name": "TRAMADOL TP 31", "inchikey": "DRPHRVQSSOSILI-YPMHNXCESA-N", "inchi": "InChI=1S/C13H16O3/c14-9-11-4-1-2-7-13(11,16)10-5-3-6-12(15)8-10/h3,5-6,8-9,11,15-16H,1-2,4,7H2/t11-,13+/m1/s1", "smiles": "Oc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C=O"}, {"compound_id": 3194211, "pref_name": "4-[(2-CHLORO-4-NITROPHENYL)AZO]-3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE", "inchikey": "DQQZSKXVLOLAOF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12ClN5O3/c1-10-15(16(23)21(20-10)11-5-3-2-4-6-11)19-18-14-8-7-12(22(24)25)9-13(14)17/h2-9,15H,1H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C=3C=CC=CC3"}, {"compound_id": 3432164, "pref_name": "SID17406964 ", "inchikey": "ZOJWCPUTTBGCDW-ZHACJKMWSA-N", "inchi": "InChI=1S/C17H14N2O/c1-12-6-8-13(9-7-12)10-11-16(20)17-18-14-4-2-3-5-15(14)19-17/h2-11H,1H3,(H,18,19)/b11-10+", "smiles": "Cc1ccc(\\C=C\\C(=O)c2nc3ccccc3[nH]2)cc1"}, {"compound_id": 3431620, "pref_name": "RAC-1-{3-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]PROPYL}-2',3'-DIHYDROSPIRO[IMIDAZOLIDINE-4,1'-INDENE]-2,5-DIONE ", "inchikey": "SBKHEDZZMPNVER-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N4O3/c1-32-22-10-5-4-9-21(22)28-17-15-27(16-18-28)13-6-14-29-23(30)25(26-24(29)31)12-11-19-7-2-3-8-20(19)25/h2-5,7-10H,6,11-18H2,1H3,(H,26,31)", "smiles": "COc1ccccc1N2CCN(CCCN3C(=O)NC4(CCc5ccccc45)C3=O)CC2"}, {"compound_id": 3203022, "pref_name": "3,3-BIS(4-(DIMETHYLAMINO)PHENYL)-6-(1-PYRROLIDINYL)PHTHALIDE", "inchikey": "WGFSNTKSRNEXLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31N3O2/c1-29(2)22-11-7-20(8-12-22)28(21-9-13-23(14-10-21)30(3)4)26-16-15-24(31-17-5-6-18-31)19-25(26)27(32)33-28/h7-16,19H,5-6,17-18H2,1-4H3", "smiles": "CN(C)c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N1CCCC1)c1ccc(cc1)N(C)C"}, {"compound_id": 3233485, "pref_name": "DECANE-1,2,9,10-TETROL", "inchikey": "DAFWFNCOQYVQDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O4/c11-7-9(13)5-3-1-2-4-6-10(14)8-12/h9-14H,1-8H2", "smiles": "OCC(O)CCCCCCC(O)CO"}, {"compound_id": 3201344, "pref_name": "EUPARIN", "inchikey": "OPUFDNZTKHPZHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-6,15H,1H2,2-3H3", "smiles": "CC(=C)C1=CC2=CC(C(C)=O)=C(O)C=C2O1"}, {"compound_id": 3441850, "pref_name": "4-METHYL-6-(PROP-1-EN-2-YL)-2H-PYRAN-2-ONE", "inchikey": "RPOCPVUFNAGFHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-6(2)8-4-7(3)5-9(10)11-8/h4-5H,1H2,2-3H3", "smiles": "CC(=C)C1=CC(=CC(=O)O1)C"}, {"compound_id": 3438924, "pref_name": "(2Z,4E)-2,5-DIPHENYLPENTA-2,4-DIENOIC ACID", "inchikey": "KBVJPYCDOSNQRI-SBFJKYRKSA-N", "inchi": "InChI=1S/C17H14O2/c18-17(19)16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-13H,(H,18,19)/b10-7+,16-13-", "smiles": "OC(=O)\\C(=C/C=C/c1ccccc1)\\c2ccccc2"}, {"compound_id": 3260697, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(4-CHLORO-2,5-DIMETHOXYPHENYL)-3-HYDROXY-", "inchikey": "QIHKTBRNOLQDGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClNO4/c1-24-17-10-15(18(25-2)9-14(17)20)21-19(23)13-7-11-5-3-4-6-12(11)8-16(13)22/h3-10,22H,1-2H3,(H,21,23)", "smiles": "COc1cc(NC(=O)c2cc3ccccc3cc2O)c(OC)cc1Cl"}, {"compound_id": 2128214, "pref_name": "SITAMAQUINE", "inchikey": "RVAKDGYPIVSYEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3", "smiles": "CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12"}, {"compound_id": 3440975, "pref_name": "5-FLUORO-9,12-DIMETHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "OGVHNILYZFPOOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13FN4O/c1-13-6-10(18(2)12(17-13)16-7-15)9-4-3-8(14)5-11(9)19-13/h3-5,10H,6H2,1-2H3,(H,16,17)", "smiles": "CN1C2CC(C)(N/C/1=N\\C#N)Oc3cc(F)ccc23"}, {"compound_id": 3434078, "pref_name": "4-CHLOROPHENYL(3-MESITYL-2-OXO-1-OXASPIRO[4.4]NON-3-EN-4-YL)OXALATE", "inchikey": "UBFQMBBYCIGVMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23ClO6/c1-14-12-15(2)19(16(3)13-14)20-21(25(32-22(20)27)10-4-5-11-25)31-24(29)23(28)30-18-8-6-17(26)7-9-18/h6-9,12-13H,4-5,10-11H2,1-3H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)C(=O)Oc3ccc(Cl)cc3)C4(CCCC4)OC2=O)c(C)c1"}, {"compound_id": 3214116, "pref_name": "PERFLUOROTRIETHYLAMINE", "inchikey": "CBEFDCMSEZEGCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F15N/c7-1(8,9)4(16,17)22(5(18,19)2(10,11)12)6(20,21)3(13,14)15", "smiles": "FC(F)(F)C(F)(F)N(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F"}, {"compound_id": 3245270, "pref_name": "BENZOIC ACID, 2-[[1-[4-[2-[4-[[4-[[4-[(3-CARBOXY-4-HYDROXYPHENYL)AZO]PHENYL]AMINO]-1,4-DIOXO-2-BUTENYL]AMINO]-2-SULFOPHENYL]ETHENYL]-3-SULFOPHENYL]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-5-[(METHYLAMINO)SULFONYL]-, TETRASODIUM SALT", "inchikey": "MOZDUOVISMVRIV-UHFFFAOYSA-J", "inchi": "InChI=1/C43H35N9O16S3.4Na/c1-23-40(50-49-34-15-14-31(69(61,62)44-2)22-32(34)42(57)58)41(56)52(51-23)30-13-6-25(37(21-30)71(66,67)68)4-3-24-5-7-28(20-36(24)70(63,64)65)46-39(55)18-17-38(54)45-26-8-10-27(11-9-26)47-48-29-12-16-35(53)33(19-29)43(59)60;;;;/h3-22,40,44,53H,1-2H3,(H,45,54)(H,46,55)(H,57,58)(H,59,60)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC(=O)C=CC(=O)NC3=CC=C(C=CC4=CC=C(C=C4S(=O)(=O)[O-])N5N=C(C)C(N=NC6=CC=C(C=C6C(=O)[O-])S(=O)(=O)NC)C5=O)C(=C3)S(=O)(=O)[O-])=CC=C1O"}, {"compound_id": 3214579, "pref_name": "9H-FLUORENE-9-METHANOL", "inchikey": "XXSCONYSQQLHTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O/c15-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14-15H,9H2", "smiles": "OCC1c2ccccc2c2c1cccc2"}, {"compound_id": 3197232, "pref_name": "1,3-BENZENEDIOL, 4-AMINO-", "inchikey": "ROCVGJLXIARCAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2", "smiles": "Nc1c(O)cc(O)cc1"}, {"compound_id": 3245496, "pref_name": "SODIUM BIS[1-[[2-HYDROXY-3-NITRO-5-TERT-PENTYLPHENYL]AZO]-2-NAPHTHOLATO(2-)]CHROMATE(1-)", "inchikey": "BOPURGSMTQZRHV-UHFFFAOYSA-J", "inchi": "InChI=1/2C21H21N3O4.Cr.Na/c2*1-4-21(2,3)14-11-16(20(26)17(12-14)24(27)28)22-23-19-15-8-6-5-7-13(15)9-10-18(19)25;;/h2*5-12,25-26H,4H2,1-3H3;;/q;;+3;+1/p-4/rC42H39CrN6O8.Na/c1-7-41(3,4)27-21-31(39(50)33(23-27)48(51)52)44-46-37-29-15-11-9-13-25(29)17-19-35(37)55-43-56-36-20-18-26-14-10-12-16-30(26)38(36)47-45-32-22-28(42(5,6)8-2)24-34(49(53)54)40(32)57-43;/h9-24,50H,7-8H2,1-6H3;/q;+1/p-1", "smiles": "CCC(C)(C)c1cc(N=Nc2c(O[Cr]3Oc4ccc5ccccc5c4N=Nc6cc(cc(c6O3)N(=O)=O)C(C)(C)CC)ccc7ccccc27)c(O[Na])c(c1)N(=O)=O"}, {"compound_id": 3210153, "pref_name": "5,7-DICHLORO-8-HYDROXY-2-METHYLQUINOLINE", "inchikey": "GPTXWRGISTZRIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3", "smiles": "Cc1ccc2c(Cl)cc(Cl)c(O)c2n1"}, {"compound_id": 3222671, "pref_name": "N2,N2-DIMETHYL-N6-(1-OXODODECYL)-L-LYSINE", "inchikey": "CYGAEZQNRUGNLL-SFHVURJKSA-N", "inchi": "InChI=1S/C20H40N2O3/c1-4-5-6-7-8-9-10-11-12-16-19(23)21-17-14-13-15-18(20(24)25)22(2)3/h18H,4-17H2,1-3H3,(H,21,23)(H,24,25)/t18-/m1/s1", "smiles": "CCCCCCCCCCCC(=O)NCCCCC(N(C)C)C(=O)O"}, {"compound_id": 3225933, "pref_name": "M-METHYLPHENYLACETONITRILE", "inchikey": "WOJADIOTNFDWNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5H2,1H3", "smiles": "Cc1cccc(CC#N)c1"}, {"compound_id": 3239389, "pref_name": "2-BROMO-4-CHLOROANISOLE", "inchikey": "YJEMGEBDXDPBSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrClO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3", "smiles": "COc1c(Br)cc(Cl)cc1"}, {"compound_id": 3450869, "pref_name": "N-ACETYL-3-ETHYL-1-METHYL-N-(4-PHENOXYBENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "IJTQMLSVANKCSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O3/c1-4-18-14-21(24(3)23-18)22(27)25(16(2)26)15-17-10-12-20(13-11-17)28-19-8-6-5-7-9-19/h5-14H,4,15H2,1-3H3", "smiles": "CCc1cc(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C(=O)C)n(C)n1"}, {"compound_id": 3431977, "pref_name": "SID47202806 ", "inchikey": "NSUYUXFCVIEMIN-VOTSOKGWSA-N", "inchi": "InChI=1S/C13H9NO4/c15-12(13-5-2-8-18-13)7-6-10-3-1-4-11(9-10)14(16)17/h1-9H/b7-6+", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\C(=O)c2occc2)c1"}, {"compound_id": 3240718, "pref_name": "1-BUTANAMINE, 4,4-DIMETHOXY-", "inchikey": "TYVAXMOICMBSMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO2/c1-8-6(9-2)4-3-5-7/h6H,3-5,7H2,1-2H3", "smiles": "COC(CCCN)OC"}, {"compound_id": 3456319, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(4-METHYL-2-PHENOXYPHENYL)ACETAMIDE", "inchikey": "DSSAUDWGMVUXAI-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-12-9-10-14(16(19-21-3)17(20)18-2)15(11-12)22-13-7-5-4-6-8-13/h4-11H,1-3H3,(H,18,20)/b19-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccc(C)cc1Oc2ccccc2"}, {"compound_id": 3233234, "pref_name": "3-(BENZYLOXY)PROPANE-1,2-DIOL", "inchikey": "LWCIBYRXSHRIAP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O3/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2", "smiles": "OCC(O)COCC=1C=CC=CC1"}, {"compound_id": 3237616, "pref_name": "1-PHENYLHEXAN-2-ONE", "inchikey": "DYQAZJQDLPPHNB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3", "smiles": "O=C(CC=1C=CC=CC1)CCCC"}, {"compound_id": 3262353, "pref_name": "2,2,2-TRIBROMOETHYL MORPHOLINOCHLOROPHOSPHONATE", "inchikey": "LROSUTJPBMEPEY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10Br3ClNO3P/c7-6(8,9)5-14-15(10,12)11-1-3-13-4-2-11/h1-5H2", "smiles": "O=P(Cl)(OCC(Br)(Br)Br)N1CCOCC1"}, {"compound_id": 3231532, "pref_name": "DIBROMO-16,17-DIMETHOXYANTHRA[9,1,2-CDE]BENZO[RST]PENTAPHENE-5,10-DIONE", "inchikey": "AVWSGMMOWQCYNR-UHFFFAOYSA-N", "inchi": "InChI=1/C36H18Br2O4/c1-41-25-13-22-15-5-3-4-6-18(15)35(39)19-9-7-16-17-8-10-20-28-23(29-21(36(20)40)11-12-24(37)34(29)38)14-26(42-2)33(31(17)28)32(25)30(16)27(19)22/h3-14H,1-2H3", "smiles": "O=C1C=2C=CC=CC2C=3C=C(OC)C=4C5=C(OC)C=C6C=7C(Br)=C(Br)C=CC7C(=O)C=8C=CC(C9=CC=C1C3C94)=C5C86"}, {"compound_id": 3438983, "pref_name": "4-(4-AMINOPHENYL)-6-(4-METHOXYPHENYL)-1,6-DIHYDROPYRIMIDINE-2-THIOL", "inchikey": "DPMJEYXPFAFHNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3OS/c1-21-14-8-4-12(5-9-14)16-10-15(19-17(22)20-16)11-2-6-13(18)7-3-11/h2-10,16H,18H2,1H3,(H2,19,20,22)", "smiles": "COc1ccc(cc1)C2NC(=NC(=C2)c3ccc(N)cc3)S"}, {"compound_id": 3216884, "pref_name": "1-SEC-BUTYL-N-(2'-HYDROXY-1',1'-DIMETHYLETHYL)CYCLOHEPTANECARBOXAMIDE", "inchikey": "CFPRLPOHLDRYIP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H31NO2/c1-5-13(2)16(10-8-6-7-9-11-16)14(19)17-15(3,4)12-18/h13,18H,5-12H2,1-4H3,(H,17,19)", "smiles": "O=C(NC(C)(C)CO)C1(CCCCCC1)C(C)CC"}, {"compound_id": 3211924, "pref_name": "(2S,3S,4S,5R)-6-[3-CHLORO-5-FLUORO-4-(5-METHYL-2-OXO-3H-INDOL-1-YL)PHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "SETAFJOLASRPRK-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H19ClFNO8/c1-8-2-3-13-9(4-8)5-14(25)24(13)15-11(22)6-10(7-12(15)23)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-4,6-7,16-19,21,26-28H,5H2,1H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "Cc1ccc2c(c1)CC(=O)N2c1c(cc(cc1F)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl"}, {"compound_id": 3246689, "pref_name": "7-(ACETYLAMINO)-3-[[4-(ACETYLAMINO)PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "CECGUGFIJCQUOO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N4O6S/c1-11(25)21-14-3-5-15(6-4-14)23-24-19-18(31(28,29)30)10-13-9-16(22-12(2)26)7-8-17(13)20(19)27/h3-10,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)", "smiles": "CC(=O)Nc1ccc(cc1)N=Nc3c(cc2cc(ccc2c3O)NC(C)=O)S(O)(=O)=O"}, {"compound_id": 2128543, "pref_name": "TRIFLUOPERAZINE", "inchikey": "ZEWQUBUPAILYHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"}, {"compound_id": 3217065, "pref_name": "4-[2-(DIMETHYLAMINO)-1-HYDROXYETHYL]PYROCATECHOL", "inchikey": "RLATYNCITHOLTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO3/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,10,12-14H,6H2,1-2H3", "smiles": "OC1=CC=C(C=C1O)C(O)CN(C)C"}, {"compound_id": 3455290, "pref_name": "3-(2,6-DIMETHYLPHENOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "WWCWWEDMCJCGHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O/c1-12-6-4-7-13(2)18(12)26-19-17(10-14(3)24-25-19)15-8-5-9-16(11-15)20(21,22)23/h4-11H,1-3H3", "smiles": "Cc1cc(c(Oc2c(C)cccc2C)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 2318824, "pref_name": "SJ-733", "inchikey": "VKCPFWKTFZAOTO-LEWJYISDSA-N", "inchi": "InChI=1S/C24H16F4N4O2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14/h1-10,12,20-21H,13H2,(H,31,33)/t20-,21+/m0/s1", "smiles": "N#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@@H]2c2cccnc2)ccc1F"}, {"compound_id": 3437358, "pref_name": "5-PHENYL-3-[2-(4-P-TOLYL-PIPERAZIN-1-YL)-ETHYL]-OXAZOLIDINE-2,4-DIONE", "inchikey": "KSRCSTJDFPHVKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O3/c1-17-7-9-19(10-8-17)24-14-11-23(12-15-24)13-16-25-21(26)20(28-22(25)27)18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3", "smiles": "Cc1ccc(cc1)N2CCN(CCN3C(=O)OC(C3=O)c4ccccc4)CC2"}, {"compound_id": 3442307, "pref_name": "12-(4-CHLORO-PHENYL)-9,9-DIMETHYL-8,9,10,12-TETRAHYDRO-BENZO[A]XANTHENE-11-THIONE", "inchikey": "XCNPWKUYGFAEDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21ClOS/c1-25(2)13-20-24(21(28)14-25)22(16-7-10-17(26)11-8-16)23-18-6-4-3-5-15(18)9-12-19(23)27-20/h3-12,22H,13-14H2,1-2H3", "smiles": "CC1(C)CC2=C(C(c3ccc(Cl)cc3)c4c(O2)ccc5ccccc45)C(=S)C1"}, {"compound_id": 3255817, "pref_name": "1,2,3,4-TETRABROMOBUTANE", "inchikey": "HGRZLIGHKHRTRE-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6Br4/c5-1-3(7)4(8)2-6/h3-4H,1-2H2", "smiles": "BrCC(Br)C(Br)CBr"}, {"compound_id": 3216008, "pref_name": "ETHYLAMINE, N-DECYL-N-METHYL-2-(2-THIOPHENYL)-", "inchikey": "LBLXICSMDAWDED-UHFFFAOYSA-N", "smiles": "S=C1C(CCN(CCCCCCCCCC)C)=CC=CC1"}, {"compound_id": 3260999, "pref_name": "1,2,3-TRIS(2,3-EPOXYPROPOXY)PROPANE", "inchikey": "SYEWHONLFGZGLK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O6/c1(13-3-10-5-16-10)9(15-7-12-8-18-12)2-14-4-11-6-17-11/h9-12H,1-8H2", "smiles": "O(CC(OCC1OC1)COCC2OC2)CC3OC3"}, {"compound_id": 3458217, "pref_name": "1-HEPTYL-5-PHENYL-N-(PIPERIDIN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE", "inchikey": "CETZMRBZZCWBAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N4O/c1-2-3-4-5-12-17-26-21(19-13-8-6-9-14-19)18-20(23-26)22(27)24-25-15-10-7-11-16-25/h6,8-9,13-14,18H,2-5,7,10-12,15-17H2,1H3,(H,24,27)", "smiles": "CCCCCCCn1nc(cc1c2ccccc2)C(=O)NN3CCCCC3"}, {"compound_id": 3235763, "pref_name": "MITOTENAMINE", "inchikey": "SZLHBBCRNVPTRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15BrClNS/c1-2-16(6-5-15)8-10-9-17-13-4-3-11(14)7-12(10)13/h3-4,7,9H,2,5-6,8H2,1H3", "smiles": "CCN(CCCl)Cc1csc2ccc(Br)cc12"}, {"compound_id": 3200505, "pref_name": "ZINGIBERENE", "inchikey": "KKOXKGNSUHTUBV-LSDHHAIUSA-N", "inchi": "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1", "smiles": "C[C@@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1"}, {"compound_id": 3430339, "pref_name": "4-[4-[(BENZO[B]THIOPHEN-2-YLMETHYL)AMINO]-6-TRIFLUOROMETHYLPYRIMIDIN-2-YL]BENZENESULFONAMIDE ", "inchikey": "IOKHVTVGMYVISS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F3N4O2S2/c21-20(22,23)17-10-18(25-11-14-9-13-3-1-2-4-16(13)30-14)27-19(26-17)12-5-7-15(8-6-12)31(24,28)29/h1-10H,11H2,(H2,24,28,29)(H,25,26,27)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2nc(NCc3cc4ccccc4s3)cc(n2)C(F)(F)F"}, {"compound_id": 3207303, "pref_name": "ETHANAMINE", "inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3", "smiles": "CCN"}, {"compound_id": 3453434, "pref_name": "N-BUTYLCINNAMAMIDE", "inchikey": "PFJWWVNCWHBPJL-MDZDMXLPSA-N", "inchi": "InChI=1S/C13H17NO/c1-2-3-11-14-13(15)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3,(H,14,15)/b10-9+", "smiles": "CCCCNC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3437193, "pref_name": "4-(2-(1H-INDOL-3-YL)ETHYL)-1-((4-BENZYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)METHYL)-3-(4-CHLOROBENZYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "WXGPTFDZZNOURY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26ClN7O2/c30-23-12-10-20(11-13-23)16-26-34-37(19-27-32-33-28(38)36(27)18-21-6-2-1-3-7-21)29(39)35(26)15-14-22-17-31-25-9-5-4-8-24(22)25/h1-13,17,31H,14-16,18-19H2,(H,33,38)", "smiles": "Clc1ccc(CC2=NN(CC3=NNC(=O)N3Cc4ccccc4)C(=O)N2CCc5c[nH]c6ccccc56)cc1"}, {"compound_id": 3234052, "pref_name": "3-AMINOBENZENESULFONIC ACID", "inchikey": "ZAJAQTYSTDTMCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)", "smiles": "Nc1cc(ccc1)S(=O)(=O)O"}, {"compound_id": 3201938, "pref_name": "CARBONODITHIOIC ACID, O-(3-METHYLBUTYL) ESTER, POTASSIUM SALT (1:1)", "inchikey": "CMXOFNZFIJEFDA-UHFFFAOYSA-M", "smiles": "[K+].CC(C)CCOC([S-])=S"}, {"compound_id": 3448474, "pref_name": "(Z)-(4-(TRIFLUOROMETHYL)PHENYL)(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "GHTAITHOPJKAOI-COEJQBHMSA-N", "inchi": "InChI=1S/C22H16F6N2O2/c1-31-30-20(14-6-8-16(9-7-14)21(23,24)25)18-5-3-2-4-15(18)13-32-19-11-10-17(12-29-19)22(26,27)28/h2-12H,13H2,1H3/b30-20-", "smiles": "CO\\N=C(\\c1ccc(cc1)C(F)(F)F)/c2ccccc2COc3ccc(cn3)C(F)(F)F"}, {"compound_id": 3446662, "pref_name": "5-(1-ALLYL-1,2,5,6-TETRAHYDROPYRIDIN-3-YL)-1,2,4-THIADIAZOLE", "inchikey": "QEAMGRRNTZXZDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3S/c1-2-5-13-6-3-4-9(7-13)10-11-8-12-14-10/h2,4,8H,1,3,5-7H2", "smiles": "C=CCN1CCC=C(C1)c2ncns2"}, {"compound_id": 3236155, "pref_name": "4-[5-BROMO-3-[BROMO(2-CHLOROPHENYL)METHYL]-2-THIENYL]-3-(CHLOROMETHYL)-5-METHYL-4H-1,2,4-TRIAZOLE", "inchikey": "WSPXLMNFAZLDLW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11Br2Cl2N3S/c1-8-20-21-13(7-18)22(8)15-10(6-12(16)23-15)14(17)9-4-2-3-5-11(9)19/h2-6,14H,7H2,1H3", "smiles": "ClC=1C=CC=CC1C(Br)C=2C=C(Br)SC2N3C(=NN=C3CCl)C"}, {"compound_id": 3198228, "pref_name": "PROPANE, 1,2,2-TRIBROMO-", "inchikey": "IELJYJRPJJILHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5Br3/c1-3(5,6)2-4/h2H2,1H3", "smiles": "CC(Br)(Br)CBr"}, {"compound_id": 2133825, "pref_name": "GESTODENE", "inchikey": "SIGSPDASOTUPFS-XUDSTZEESA-N", "inchi": "InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1", "smiles": "C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC"}, {"compound_id": 3239368, "pref_name": "BENZYLDODECYLBIS(2-HYDROXYPROPYL)AMMONIUM CHLORIDE", "inchikey": "DMKGBWJRTCHMCP-UHFFFAOYSA-M", "inchi": "InChI=1/C25H46NO2.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-26(20-23(2)27,21-24(3)28)22-25-17-14-13-15-18-25;/h13-15,17-18,23-24,27-28H,4-12,16,19-22H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].OC(C)C[N+](CC=1C=CC=CC1)(CCCCCCCCCCCC)CC(O)C"}, {"compound_id": 3218756, "pref_name": "5-AMINOINDOLE", "inchikey": "ZCBIFHNDZBSCEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2", "smiles": "Nc1cc2c([nH]cc2)cc1"}, {"compound_id": 3246072, "pref_name": "DIMETHYL [2-(PHENYLTHIO)ETHYL]MALONATE", "inchikey": "SRAYJSYVBOONEG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O4S/c1-16-12(14)11(13(15)17-2)8-9-18-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3", "smiles": "O=C(OC)C(C(=O)OC)CCSC=1C=CC=CC1"}, {"compound_id": 3245514, "pref_name": "ROSUVASTATIN 5 S-LACTONE", "inchikey": "MSHRTLJOXFXLIV-MDZDMXLPSA-N", "inchi": "InChI=1S/C22H22FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-13,27H,1-4H3/b10-9+", "smiles": "CC(C)c1c(/C=C/c2cc(cc(=O)o2)O)c(c2ccc(cc2)F)nc(n1)N(C)S(=O)(=O)C"}, {"compound_id": 3260139, "pref_name": "P-(1,2,3,4-THIATRIAZOL-5-YLAMINO)PHENOL", "inchikey": "HSMPDEMRJJNQME-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6N4OS/c12-6-3-1-5(2-4-6)8-7-9-10-11-13-7/h1-4,12H,(H,8,9,11)", "smiles": "OC1=CC=C(C=C1)NC2=NN=NS2"}, {"compound_id": 3238698, "pref_name": "ZOLAZEPAM", "inchikey": "GDSCFOSHSOWNDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3", "smiles": "CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C"}, {"compound_id": 3236019, "pref_name": "SCHEMBL896413", "inchikey": "RXRULMGJKSLDFM-INIZCTEOSA-N", "inchi": "InChI=1S/C20H17F3N2O4S/c1-29-15-8-12(9-16-18(27)25-19(28)30-16)4-7-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)/t16-/m0/s1", "smiles": "COc1cc(ccc1C(=NCc1ccc(cc1)C(F)(F)F)O)C[C@H]1C(=NC(=O)S1)O"}, {"compound_id": 3219005, "pref_name": "1-AMINOTETRALIN", "inchikey": "JRZGPXSSNPTNMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2", "smiles": "NC1CCCc2ccccc12"}, {"compound_id": 3212172, "pref_name": "PHYTOSPHINGOSINE", "inchikey": "AERBNCYCJBRYDG-KSZLIROESA-N", "inchi": "InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1", "smiles": "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO"}, {"compound_id": 3253224, "pref_name": "3-(9-ANTHRYL)ACRYLALDEHYDE", "inchikey": "NLHDGEXLFCDTHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O/c18-11-5-10-17-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)17/h1-12H", "smiles": "O=CC=Cc1c2ccccc2cc2ccccc12"}, {"compound_id": 3433766, "pref_name": "2-CHLORO-5-(((E)-2-(NITRO((E)-(4-NITROPHENYL)DIAZENYL)METHYLENE)-IMIDAZOLIDIN-1-YL)METHYL)THIAZOLE", "inchikey": "QINWXZUAWOIEAN-JXNIZTFNSA-N", "inchi": "InChI=1S/C14H12ClN7O4S/c15-14-17-7-11(27-14)8-20-6-5-16-12(20)13(22(25)26)19-18-9-1-3-10(4-2-9)21(23)24/h1-4,7,16H,5-6,8H2/b13-12+,19-18+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2cnc(Cl)s2)\\N=Nc3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3254353, "pref_name": "1,2,3,4,5-PENTABROMO-6-PHENOXYBENZENE", "inchikey": "ACRQLFSHISNWRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5O/c13-7-8(14)10(16)12(11(17)9(7)15)18-6-4-2-1-3-5-6/h1-5H", "smiles": "BrC1=C(Br)C(Br)=C(OC2=CC=CC=C2)C(Br)=C1Br"}, {"compound_id": 3231380, "pref_name": "TP_5296", "inchikey": "QMPJUPQCSWMOMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h5-6,11-12H", "smiles": "OC1C(O)C(Cl)=C(Cl)C(Cl)=C1Cl"}, {"compound_id": 3208952, "pref_name": "SODIUM 4-[4-[[4-[BENZYL(P-TOLYLSULPHONYL)AMINO]PHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]-2,5-DICHLOROBENZENESULPHONATE", "inchikey": "TYIFQPRWCFZMKE-UHFFFAOYSA-M", "inchi": "InChI=1/C30H25Cl2N5O6S2.Na/c1-19-8-14-24(15-9-19)44(39,40)36(18-21-6-4-3-5-7-21)23-12-10-22(11-13-23)33-34-29-20(2)35-37(30(29)38)27-16-26(32)28(17-25(27)31)45(41,42)43;/h3-17,29H,18H2,1-2H3,(H,41,42,43);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=C2)N(CC=3C=CC=CC3)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC(Cl)=C(C=C5Cl)S(=O)(=O)[O-]"}, {"compound_id": 3256673, "pref_name": "DECANOIC ACID, MIXED ESTERS WITH HEPTANOIC ACID, ISOVALERIC ACID, OCTANOIC ACID AND PENTAERYTHRITOL", "inchikey": "HEOVQHQGCAUONE-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H68O8/c1-6-9-12-15-16-17-18-20-23-26-35(40)44-30-37(31-45-36(41)27-32(4)5,28-42-33(38)24-21-14-11-8-3)29-43-34(39)25-22-19-13-10-7-2/h32H,6-31H2,1-5H3", "smiles": "CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCCC)COC(=O)CC(C)C"}, {"compound_id": 3204260, "pref_name": "BANAMITE", "inchikey": "YKJSKQLEJIALFM-VHEBQXMUSA-N", "inchi": "InChI=1S/C13H8Cl4N2/c14-9-6-10(15)12(11(16)7-9)18-19-13(17)8-4-2-1-3-5-8/h1-7,13H/b19-18+", "smiles": "Clc1cc(Cl)c(NN=C(Cl)/c2ccccc2)c(Cl)c1"}, {"compound_id": 3447520, "pref_name": "RAC-1-(3-(BIPHENYL-4-YLMETHOXY)-2-(2,4-DICHLOROPHENYL)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "LJFNWFWCIGTAOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21Cl2N3O/c25-22-10-11-23(24(26)12-22)21(13-29-17-27-16-28-29)15-30-14-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-12,16-17,21H,13-15H2", "smiles": "Clc1ccc(C(COCc2ccc(cc2)c3ccccc3)Cn4cncn4)c(Cl)c1"}, {"compound_id": 3239732, "pref_name": "(S)-3-PHENYL-1'-(PHENYLMETHYL)[3,4'-BIPIPERIDINE]-2,6-DIONE MONOHYDROCHLORIDE", "inchikey": "XSOOSXRNMDUWEM-GNAFDRTKSA-N", "inchi": "InChI=1/C23H26N2O2.ClH/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18;/h1-10,20H,11-17H2,(H,24,26,27);1H", "smiles": "Cl.O=C1CC[C@@](C2CCN(Cc3ccccc3)CC2)(C(=O)N1)c4ccccc4"}, {"compound_id": 3237228, "pref_name": "METHYL 2-BROMOBUTYRATE", "inchikey": "UFQQDNMQADCHGH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9BrO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3", "smiles": "O=C(OC)C(Br)CC"}, {"compound_id": 3428768, "pref_name": "(2-(1H-1,2,4-TRIAZOL-5-YLAMINO)ETHOXY)METHYLPHOSPHONIC ACID", "inchikey": "JEDUXEJARDXRHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N4O4P/c10-14(11,12)4-13-2-1-6-5-7-3-8-9-5/h3H,1-2,4H2,(H2,10,11,12)(H2,6,7,8,9)", "smiles": "OP(=O)(O)COCCNc1nc[nH]n1"}, {"compound_id": 3430864, "pref_name": "2,5-DIMETHOXY-P-BENZOQUINONE ", "inchikey": "RMMPZDDLWLALLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3", "smiles": "COC1=CC(=O)C(=CC1=O)OC"}, {"compound_id": 3210294, "pref_name": "5-[(2,4-DIHYDROXYPHENYL)AZO]NAPHTHALENE-1-SULPHONIC ACID", "inchikey": "DRNZDUCLSSXXHX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12N2O5S/c19-10-7-8-14(15(20)9-10)18-17-13-5-1-4-12-11(13)3-2-6-16(12)24(21,22)23/h1-9,19-20H,(H,21,22,23)", "smiles": "O=S(=O)(O)C=1C=CC=C2C(N=NC3=CC=C(O)C=C3O)=CC=CC21"}, {"compound_id": 3224997, "pref_name": "2-[[(4R)-4-[(3R,5R,7R,10S,12S,13R)-7,12-DIHYDROXY-10,13-DIMETHYL-3-SULFOOXY-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL]AMINO]ETHANESULFONIC ACID", "inchikey": "LKTXOQJJFLAZRW-XVBIMYNNSA-N", "inchi": "InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18?,19?,20?,21-,22+,24?,25+,26-/m1/s1", "smiles": "C[C@H](CCC(=NCCS(=O)(=O)O)O)C1CCC2C3C(C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)OS(=O)(=O)O"}, {"compound_id": 3436253, "pref_name": "1-(3-DIETHYLAMINO-PHENOXYMETHYL)-BENZO[F]COUMARIN", "inchikey": "HOGGXCFDTHZEAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23NO3/c1-3-25(4-2)19-9-7-10-20(15-19)27-16-18-14-23(26)28-22-13-12-17-8-5-6-11-21(17)24(18)22/h5-15H,3-4,16H2,1-2H3", "smiles": "CCN(CC)c1cccc(OCC2=CC(=O)Oc3ccc4ccccc4c23)c1"}, {"compound_id": 3204576, "pref_name": "2-AMINO-6-METHYLPYRIDIN-3-OL", "inchikey": "WJRVHFJZHFWCMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O/c1-4-2-3-5(9)6(7)8-4/h2-3,9H,1H3,(H2,7,8)", "smiles": "Cc1ccc(O)c(N)n1"}, {"compound_id": 3201068, "pref_name": "[2-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL]TRIMETHYLAMMONIUM HYDROGEN SULPHATE", "inchikey": "KPSLTTZHDWMICQ-UHFFFAOYSA-M", "inchi": "InChI=1/C19H25ClN5O2.H2O4S.H2/c1-5-23(12-13-25(2,3)4)16-8-6-15(7-9-16)21-22-19-11-10-17(24(26)27)14-18(19)20;1-5(2,3)4;/h6-11,14H,5,12-13H2,1-4H3;(H2,1,2,3,4);1H/q+1;;+1/p-2", "smiles": "[H+].Clc2cc(ccc2N=Nc1ccc(cc1)N(CC)CC[N+](C)(C)C)[N+]([O-])=O.[O-]S([O-])(=O)=O"}, {"compound_id": 3448997, "pref_name": "(+/-)-[1S*,2R*,5R*,6S*,(2\\\"S*,3\\\"R*)/(2\\\"R*,3\\\"S*)]-2-(2',6'-DIMETHOXYPHENOXY)-1-HYDROXY-6-[7\\\"-METHOXY-3\\\"-METHOXYMETHYL-2\\\"-(3,4-METHYLENEDIOXYPHENYL)CHROMAN-6\\\"-YL]-3,7-DIOXABICYCLO[3.3.0]OCTANE", "inchikey": "JHWYZKKJRMROIT-TZLSBYBVSA-N", "inchi": "InChI=1S/C33H36O11/c1-35-14-20-10-19-11-21(27(38-4)13-26(19)43-29(20)18-8-9-23-28(12-18)42-17-41-23)30-22-15-39-32(33(22,34)16-40-30)44-31-24(36-2)6-5-7-25(31)37-3/h5-9,11-13,20,22,29-30,32,34H,10,14-17H2,1-4H3/t20?,22-,29?,30-,32-,33-/m1/s1", "smiles": "COCC1Cc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2OC1c6ccc7OCOc7c6"}, {"compound_id": 3208712, "pref_name": "ETHYL 5-OXOHEXANOATE", "inchikey": "MGPSIDGTLFKDEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3", "smiles": "CCOC(=O)CCCC(=O)C"}, {"compound_id": 3257402, "pref_name": "2-NAPHTHALENESULFONIC ACID, 6-[[2,4-DIHYDROXY-3-[(4-NITROPHENYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(2-HYDROXY-3-NITRO-5-SULFOPHENYL)AZO]-", "inchikey": "WVNXEHATLOGIKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18N8O14S2/c37-22-8-7-19(28(40)24(22)33-29-14-3-5-16(6-4-14)35(41)42)31-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44/h1-12,29-30,32,39H,(H,45,46,47)(H,48,49,50)/b31-19+,33-24+,34-25+", "smiles": "Oc1c(cc(cc1NN=C1C(=O)c2c(ccc(NN=C3C=CC(=O)C(=NNc4ccc(cc4)[N+](=O)[O-])C3=O)c2)C=C1S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3224677, "pref_name": "BENZYL (S)-(2-((2,5-DIOXO-1-PYRROLIDINYL)OXY)-2-OXO-1-((4-(BENZYLOXY)PHENYL)METHYL)ETHYL)CARBAMATE", "inchikey": "YFQGJQWXLNZGIA-DEOSSOPVSA-N", "inchi": "InChI=1S/C28H26N2O7/c31-25-15-16-26(32)30(25)37-27(33)24(29-28(34)36-19-22-9-5-2-6-10-22)17-20-11-13-23(14-12-20)35-18-21-7-3-1-4-8-21/h1-14,24H,15-19H2,(H,29,34)/t24-/m0/s1", "smiles": "O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1"}, {"compound_id": 3449378, "pref_name": "METHYLETHYL KETONE CYANOHYDRIN", "inchikey": "VMEHOTODTPXCKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3", "smiles": "CCC(C)(O)C#N"}, {"compound_id": 3244959, "pref_name": "ETHYLMETHYLTHIOCARBAMIC THIOANHYDRIDE", "inchikey": "LMQXSAPNCIVZSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2S3/c1-5-9(3)7(11)13-8(12)10(4)6-2/h5-6H2,1-4H3", "smiles": "CCN(C)C(=S)SC(=S)N(C)CC"}, {"compound_id": 3440505, "pref_name": "(1R,2R)-1-(4-CHLOROPHENYL)-2-PHENYLETHANE-1,2-DIOL", "inchikey": "JKHLGCIYBRKEGD-ZIAGYGMSSA-N", "inchi": "InChI=1S/C14H13ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9,13-14,16-17H/t13-,14-/m1/s1", "smiles": "O[C@@H]([C@H](O)c1ccc(Cl)cc1)c2ccccc2"}, {"compound_id": 3224004, "pref_name": "3-MORPHOLINONE, 5-METHYL-6-PHENYL-", "inchikey": "UJEPHPADGSWWRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-8-11(14-7-10(13)12-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)", "smiles": "O=C1NC(C)C(C2=CC=CC=C2)OC1"}, {"compound_id": 3195695, "pref_name": "DIMEMORFAN", "inchikey": "KBEZZLAAKIIPFK-NJAFHUGGSA-N", "inchi": "InChI=1/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3", "smiles": "CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc4ccc(C)cc34"}, {"compound_id": 3196218, "pref_name": "2-PHENYL-1-(2,4,6-TRIMETHYLBENZOYL)-1H-IMIDAZOLE", "inchikey": "MGNFFUHBTQWOSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O/c1-13-11-14(2)17(15(3)12-13)19(22)21-10-9-20-18(21)16-7-5-4-6-8-16/h4-12H,1-3H3", "smiles": "Cc1cc(C)c(C(=O)n2ccnc2c2ccccc2)c(C)c1"}, {"compound_id": 3458718, "pref_name": "5,7-DIMETHOXY-N,2-DIPHENYLQUINOLINE-4-AMINE", "inchikey": "GTKIBDAQYUGPCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O2/c1-26-18-13-20-23(22(14-18)27-2)21(24-17-11-7-4-8-12-17)15-19(25-20)16-9-5-3-6-10-16/h3-15H,1-2H3,(H,24,25)", "smiles": "COc1cc(OC)c2c(Nc3ccccc3)cc(nc2c1)c4ccccc4"}, {"compound_id": 3262129, "pref_name": "2-TOLUALDEHYDE", "inchikey": "BTFQKIATRPGRBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3", "smiles": "Cc1ccccc1C=O"}, {"compound_id": 2319397, "pref_name": "GANTACURIUM CHLORIDE", "inchikey": "SDIFKXLSGXCGEN-WJUBNSBASA-L", "inchi": "InChI=1S/C53H69ClN2O14.2ClH/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10;;/h24-32,40,50H,13-23H2,1-12H3;2*1H/q+2;;/p-2/b39-32-;;/t40-,50+,55-,56+;;/m1../s1", "smiles": "COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)/C=C(\\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-]"}, {"compound_id": 3240320, "pref_name": "DIMETHYLALUMINIUM CHLORIDE", "inchikey": "JGHYBJVUQGTEEB-UHFFFAOYSA-M", "inchi": "InChI=1/2CH3.Al.ClH/h2*1H3;;1H/q;;+1;/p-1/rC2H6Al.ClH/c1-3-2;/h1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].C[Al+]C"}, {"compound_id": 3221640, "pref_name": "METHYLENEBIS[DINONYLPHENOL]", "inchikey": "SLWIMLGZWDCSEW-UHFFFAOYSA-N", "inchi": "InChI=1/C49H84O2/c1-5-9-13-17-21-25-29-33-44-42(37-39-48(50)46(44)35-31-27-23-19-15-11-7-3)41-43-38-40-49(51)47(36-32-28-24-20-16-12-8-4)45(43)34-30-26-22-18-14-10-6-2/h37-40,50-51H,5-36,41H2,1-4H3", "smiles": "OC1=CC=C(C(=C1CCCCCCCCC)CCCCCCCCC)CC2=CC=C(O)C(=C2CCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3215261, "pref_name": "VALDETAMIDE", "inchikey": "LOMDVEFCNVDZMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO/c1-4-7-9(5-2,6-3)8(10)11/h4H,1,5-7H2,2-3H3,(H2,10,11)", "smiles": "CCC(CC)(CC=C)C(N)=O"}, {"compound_id": 3201450, "pref_name": "SODIUM 5,6,7,8-TETRAHYDRONAPHTHALENE-1-SULPHONATE", "inchikey": "KSNRKMFHNKRKJU-UHFFFAOYSA-M", "inchi": "InChI=1/C10H12O3S.Na/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h3,5,7H,1-2,4,6H2,(H,11,12,13);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C2C1CCCC2"}, {"compound_id": 3215480, "pref_name": "2-PENTYL-6-KETO-1,4-DIOXANE", "inchikey": "XTANXEGVDAOPFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-2-3-4-5-8-6-11-7-9(10)12-8/h8H,2-7H2,1H3", "smiles": "CCCCCC1COCC(=O)O1"}, {"compound_id": 3439462, "pref_name": "7-(4-CHLOROPHENYLAMINO)-1-CYCLOPROPYL-6-FLUORO-8-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "PUDZPKSIBLJQKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClFN3O5/c20-9-1-3-10(4-2-9)22-15-14(21)7-12-16(17(15)24(28)29)23(11-5-6-11)8-13(18(12)25)19(26)27/h1-4,7-8,11,22H,5-6H2,(H,26,27)", "smiles": "OC(=O)C1=CN(C2CC2)c3c(cc(F)c(Nc4ccc(Cl)cc4)c3[N+](=O)[O-])C1=O"}, {"compound_id": 3251459, "pref_name": "2-DEOXY-4-O-HEXOPYRANOSYL-2-[(1-HYDROXYETHYLIDENE)AMINO]HEXOPYRANOSE", "inchikey": "KFEUJDWYNGMDBV-LODBTCKLSA-N", "inchi": "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1", "smiles": "O=C(NC2C(O)C(OC1OC(C(O)C(O)C1O)CO)C(OC2O)CO)C"}, {"compound_id": 3205773, "pref_name": "OFORNINE", "inchikey": "YMODINPJYNHPTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O/c21-17(20-12-4-1-5-13-20)15-6-2-3-7-16(15)19-14-8-10-18-11-9-14/h2-3,6-11H,1,4-5,12-13H2,(H,18,19)", "smiles": "O=C(N1CCCCC1)c1c(Nc2ccncc2)cccc1"}, {"compound_id": 2128134, "pref_name": "SAREDUTANT", "inchikey": "PGKXDIMONUAMFR-AREMUKBSSA-N", "inchi": "InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1", "smiles": "CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1"}, {"compound_id": 3248415, "pref_name": "9-OCTADECENAMIDE, N,N'-[(METHYLIMINO)DI-3,1-PROPANEDIYL]BIS-, (9Z,9'Z)-", "inchikey": "NGBCHNCGPJMVHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H83N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42(47)44-38-34-40-46(3)41-35-39-45-43(48)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-41H2,1-3H3,(H,44,47)(H,45,48)/b20-18+,21-19+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)NCCCN(C)CCCNC(=O)CCCCCCC/C=C/CCCCCCCC"}, {"compound_id": 2127578, "pref_name": "OBI-3424", "inchikey": "NWGZZGNICQFUHV-OAHLLOKOSA-N", "inchi": "InChI=1S/C21H25N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3/t15-/m1/s1", "smiles": "C[C@@H](OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1"}, {"compound_id": 3460017, "pref_name": "(2Z,4Z)-N-(2-FLUOROPHENYL)-8-METHOXY-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "FZGKNJFOCYFATP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13FN4OS/c1-24-13-6-7-15-11(9-13)8-12-10-20-23-18(25-17(12)21-15)22-16-5-3-2-4-14(16)19/h2-10H,1H3,(H,22,23)", "smiles": "COc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4ccccc4F"}, {"compound_id": 3255793, "pref_name": "BUTAM", "inchikey": "RJKCKKDSSSRYCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3", "smiles": "c1ccccc1CN(C(=O)C(C)(C)C)C(C)C"}, {"compound_id": 3244748, "pref_name": "FLUAZIFOP-P", "inchikey": "YUVKUEAFAVKILW-SECBINFHSA-N", "inchi": "InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1)C(O)=O"}, {"compound_id": 3448674, "pref_name": "(S)-BUTYL 2-PYRROLIDONE-5-CARBOXYLATE", "inchikey": "QBBAJUQOYIURHA-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H15NO3/c1-2-3-6-13-9(12)7-4-5-8(11)10-7/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1", "smiles": "CCCCOC(=O)[C@@H]1CCC(=O)N1"}, {"compound_id": 3206604, "pref_name": "1,3-BENZENEDISULFONIC ACID, 4-AMINO-5-METHYL-", "inchikey": "KKBQCLVIBFUKGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO6S2/c1-4-2-5(15(9,10)11)3-6(7(4)8)16(12,13)14/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14)", "smiles": "Cc1cc(cc(c1N)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3205203, "pref_name": "L-ALANINE", "inchikey": "QNAYBMKLOCPYGJ-REOHCLBHSA-N", "inchi": "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1", "smiles": "C[C@H](N)C(=O)O"}, {"compound_id": 3454262, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-2-METHYLBENZOHYDRAZIDE", "inchikey": "AYLKNFWSAOQHIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O2/c1-14-10-8-9-13-16(14)18(23)21(19(2,3)4)20-17(22)15-11-6-5-7-12-15/h5-13H,1-4H3,(H,20,22)", "smiles": "Cc1ccccc1C(=O)N(NC(=O)c2ccccc2)C(C)(C)C"}, {"compound_id": 2127068, "pref_name": "ISOXSUPRINE HYDROCHLORIDE", "inchikey": "QVPSGVSNYPRFAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3.ClH/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15;/h3-11,13-14,18-21H,12H2,1-2H3;1H", "smiles": "CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl"}, {"compound_id": 3193993, "pref_name": "ETHANOL, 2,2'-(OCTYLIMINO)BIS-", "inchikey": "QZQNMMLYACBCMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27NO2/c1-2-3-4-5-6-7-8-13(9-11-14)10-12-15/h14-15H,2-12H2,1H3", "smiles": "CCCCCCCCN(CCO)CCO"}, {"compound_id": 3205241, "pref_name": "POTASSIUM 2-BENZOYL-6-NAPHTHYL SULPHATE", "inchikey": "QDFLHEXSNOIYQU-UHFFFAOYSA-M", "inchi": "InChI=1/C17H12O5S.K/c18-17(12-4-2-1-3-5-12)15-7-6-14-11-16(22-23(19,20)21)9-8-13(14)10-15;/h1-11H,(H,19,20,21);/q;+1/p-1", "smiles": "[K+].O=C(C=1C=CC=CC1)C2=CC=C3C=C(OS(=O)(=O)[O-])C=CC3=C2"}, {"compound_id": 3429703, "pref_name": "(E)-1-(2-HYDROXYPHENYL)-3-(4-(METHYLTHIO)PHENYL)PROP-2-EN-1-ONE ", "inchikey": "ILBUFDBWHFQAKZ-DHZHZOJOSA-N", "inchi": "InChI=1S/C16H14O2S/c1-19-13-9-6-12(7-10-13)8-11-16(18)14-4-2-3-5-15(14)17/h2-11,17H,1H3/b11-8+", "smiles": "CSc1ccc(\\C=C\\C(=O)c2ccccc2O)cc1"}, {"compound_id": 3450635, "pref_name": "(+)-(1S,3R,4R,6S)-6,8-DIHYDROXYMENTHOL", "inchikey": "MHLWSTQCJLVWDG-UYXSQOIJSA-N", "inchi": "InChI=1S/C10H20O3/c1-6-4-9(12)7(5-8(6)11)10(2,3)13/h6-9,11-13H,4-5H2,1-3H3/t6-,7+,8-,9+/m0/s1", "smiles": "C[C@H]1C[C@@H](O)[C@@H](C[C@@H]1O)C(C)(C)O"}, {"compound_id": 3230564, "pref_name": "DECYL STEARATE", "inchikey": "KBODESQIOVVMAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h3-27H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC"}, {"compound_id": 3441378, "pref_name": "CIS-RAC-3-METHOXY-4-(2-METHOXYETHYL)CYCLOPENT-1-ENE", "inchikey": "MXPAJNUKFMCGDG-IUCAKERBSA-N", "inchi": "InChI=1S/C9H16O2/c1-10-7-6-8-4-3-5-9(8)11-2/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9-/m0/s1", "smiles": "COCC[C@@H]1CC=C[C@@H]1OC"}, {"compound_id": 3456770, "pref_name": "SODIUM METHYL 1-(2-(2,4-DICHLOROPHENOXY)ACETOXY)PROPYLPHOSPHONATE", "inchikey": "UKUKKMWTDSQWBS-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H15Cl2O6P.Na/c1-3-12(21(16,17)18-2)20-11(15)7-19-10-5-4-8(13)6-9(10)14;/h4-6,12H,3,7H2,1-2H3,(H,16,17);/q;+1/p-1", "smiles": "[Na+].CCC(OC(=O)COc1ccc(Cl)cc1Cl)P(=O)([O-])OC"}, {"compound_id": 3438287, "pref_name": "2,3-DIHYDRO-7-METHYL-2-THIOXOPYRIMIDO[4,5-B]QUINOLIN-4(1H)-ONE", "inchikey": "GVUDZZXTTCJKFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3OS/c1-6-2-3-9-7(4-6)5-8-10(13-9)14-12(17)15-11(8)16/h2-5H,1H3,(H2,13,14,15,16,17)", "smiles": "Cc1ccc2nc3NC(=S)NC(=O)c3cc2c1"}, {"compound_id": 3260994, "pref_name": "2-METHOXYPHENETHYL ALCOHOL", "inchikey": "XLDRDNQLEMMNNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5,10H,6-7H2,1H3", "smiles": "COc1c(CCO)cccc1"}, {"compound_id": 3431297, "pref_name": "3'-HYDROXYFLAVANONE", "inchikey": "JVSPTYZZNUXJHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2", "smiles": "Oc1cccc(c1)C2CC(=O)c3ccccc3O2"}, {"compound_id": 3433139, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(1-(4-CHLOROPHENYL)-2-(CYCLOHEXYLAMINO)-2-OXOETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "SLQXPBGWBFXFPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26Cl2N4O2S/c1-15-8-13-20(14-21(15)27)31(25(33)23-16(2)29-30-34-23)22(17-9-11-18(26)12-10-17)24(32)28-19-6-4-3-5-7-19/h8-14,19,22H,3-7H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3ccc(Cl)cc3)C(=O)c4snnc4C"}, {"compound_id": 3225134, "pref_name": "1,1-BIS(4-CHLOROPHENYL)CHLOROMETHANE", "inchikey": "LKBJQRZQDCMBBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13H", "smiles": "ClC(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3229183, "pref_name": "THIOPHENE, 2,3,5-TRIBROMO-", "inchikey": "SKDNDSLDRLEELJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HBr3S/c5-2-1-3(6)8-4(2)7/h1H", "smiles": "Brc1cc(Br)c(Br)s1"}, {"compound_id": 3251474, "pref_name": "PHOSPHOROUS TRICHLORIDE", "inchikey": "FAIAAWCVCHQXDN-UHFFFAOYSA-N", "inchi": "InChI=1S/Cl3P/c1-4(2)3", "smiles": "ClP(Cl)Cl"}, {"compound_id": 3215509, "pref_name": "1,3-BENZENEDIMETHANOL, 2-HYDROXY-5-METHYL-", "inchikey": "KUMMBDBTERQYCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,10-12H,4-5H2,1H3", "smiles": "Cc1cc(CO)c(O)c(CO)c1"}, {"compound_id": 3437538, "pref_name": "METHYL 2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)-3-PHENYLACRYLATE", "inchikey": "ORLBGWGGVPFYPY-PXLXIMEGSA-N", "inchi": "InChI=1S/C26H21NO5S/c1-31-25(29)22(15-17-5-3-2-4-6-17)19-9-13-21(14-10-19)32-20-11-7-18(8-12-20)16-23-24(28)27-26(30)33-23/h2-15,23H,16H2,1H3,(H,27,28,30)/b22-15+", "smiles": "COC(=O)\\C(=C\\c1ccccc1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3440483, "pref_name": "4-METHYL-(2'-NITRO)CINNAMANILIDE", "inchikey": "ITTDNNMGQZVXIE-DHZHZOJOSA-N", "inchi": "InChI=1S/C16H14N2O3/c1-12-6-9-14(10-7-12)17-16(19)11-8-13-4-2-3-5-15(13)18(20)21/h2-11H,1H3,(H,17,19)/b11-8+", "smiles": "Cc1ccc(NC(=O)\\C=C\\c2ccccc2[N+](=O)[O-])cc1"}, {"compound_id": 3438243, "pref_name": "1-(2-FURYL)-3-(2,6-DICHLOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "HGVZUAGUUSMIDY-VOTSOKGWSA-N", "inchi": "InChI=1S/C13H8Cl2O2/c14-10-3-1-4-11(15)9(10)6-7-12(16)13-5-2-8-17-13/h1-8H/b7-6+", "smiles": "Clc1cccc(Cl)c1\\C=C\\C(=O)c2occc2"}, {"compound_id": 3432049, "pref_name": "SID24827183 ", "inchikey": "AZANHEUANQHNCM-XCVCLJGOSA-N", "inchi": "InChI=1S/C19H18FNO2/c20-17-6-1-15(2-7-17)3-10-19(22)16-4-8-18(9-5-16)21-11-13-23-14-12-21/h1-10H,11-14H2/b10-3+", "smiles": "Fc1ccc(\\C=C\\C(=O)c2ccc(cc2)N3CCOCC3)cc1"}, {"compound_id": 3250238, "pref_name": "N-(2-HYDROXYPROPYL)-N-[2-(2,4,6-TRICHLOROPHENOXY)ETHYL]-1H-IMIDAZOLE-1-CARBOXAMIDE", "inchikey": "YXJSNOWMOJFNPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16Cl3N3O3/c1-10(22)8-20(15(23)21-3-2-19-9-21)4-5-24-14-12(17)6-11(16)7-13(14)18/h2-3,6-7,9-10,22H,4-5,8H2,1H3", "smiles": "CC(O)CN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1"}, {"compound_id": 3446527, "pref_name": "4-(4-O-OCTANOYLCYCLOHEXYLOXY)-CYCLOHEXYL OCTANOATE", "inchikey": "MTNLDLPVMUJUHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H50O5/c1-3-5-7-9-11-13-27(29)32-25-19-15-23(16-20-25)31-24-17-21-26(22-18-24)33-28(30)14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3", "smiles": "CCCCCCCC(=O)OC1CCC(CC1)OC2CCC(CC2)OC(=O)CCCCCCC"}, {"compound_id": 3243237, "pref_name": "SODIUM [6R-[6A,7\u00df(Z)]]-3-[[(AMINOCARBONYL)OXY]METHYL]-7-[2-FURYL(METHOXYIMINO)ACETAMIDO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE", "inchikey": "JFPVXVDWJQMJEE-IZRZKJBUSA-N", "inchi": "InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1", "smiles": "[Na+].CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)COC(N)=O)c3occc3"}, {"compound_id": 3454271, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(3-METHYLBENZOYL)BENZOHYDRAZIDE", "inchikey": "RDWXMEGZBSTSGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O2/c1-13-8-7-9-14(12-13)17(23)21-22(19(2,3)4)18(24)15-10-5-6-11-16(15)20/h5-12H,1-4H3,(H,21,23)", "smiles": "Cc1cccc(c1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C"}, {"compound_id": 3247510, "pref_name": "2-ETHYLBUTYRYL BROMIDE", "inchikey": "WQSCTLOEMUQLLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11BrO/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3", "smiles": "O=C(Br)C(CC)CC"}, {"compound_id": 3246068, "pref_name": "HEXANOYL CHLORIDE, 6-BROMO-", "inchikey": "HBPVGJGBRWIVSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10BrClO/c7-5-3-1-2-4-6(8)9/h1-5H2", "smiles": "ClC(=O)CCCCCBr"}, {"compound_id": 3457113, "pref_name": "2,7-DIMETHYL-N-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BENZYL)-4,5,6,7-TETRAHYDRO-2H-INDAZOLE-3-CARBOXAMIDE", "inchikey": "IAAOWTQTVUDERZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24F3N3O2/c1-15-4-3-5-20-21(15)29-30(2)22(20)23(31)28-14-16-6-10-18(11-7-16)32-19-12-8-17(9-13-19)24(25,26)27/h6-13,15H,3-5,14H2,1-2H3,(H,28,31)", "smiles": "CC1CCCc2c1nn(C)c2C(=O)NCc3ccc(Oc4ccc(cc4)C(F)(F)F)cc3"}, {"compound_id": 3258579, "pref_name": "CHLORODIISOBUTYLALUMINIUM", "inchikey": "HQMRIBYCTLBDAK-UHFFFAOYSA-M", "inchi": "InChI=1/2C4H9.Al.ClH/c2*1-4(2)3;;/h2*4H,1H2,2-3H3;;1H/q;;+1;/p-1/rC8H18AlCl/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)C[Al](Cl)CC(C)C"}, {"compound_id": 3254085, "pref_name": "2,3,5,6-TETRACHLOROPYRIDINE", "inchikey": "FATBKZJZAHWCSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5HCl4N/c6-2-1-3(7)5(9)10-4(2)8/h1H", "smiles": "Clc1cc(Cl)c(Cl)nc1Cl"}, {"compound_id": 2126045, "pref_name": "BMS-986141", "inchikey": "KEEBLYWBELVGPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N5O5S2/c1-31(2)25(33)16-7-5-15(6-8-16)24-28-17(14-38-24)13-36-21-9-18(34-3)10-22-19(21)11-23(37-22)20-12-32-26(29-20)39-27(30-32)35-4/h5-12,14H,13H2,1-4H3", "smiles": "COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1"}, {"compound_id": 2321136, "pref_name": "7-ETHYL-10-HYDROXYCAMPTOTHECIN", "inchikey": "FJHBVJOVLFPMQE-QFIPXVFZSA-N", "inchi": "InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1", "smiles": "CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC"}, {"compound_id": 3433485, "pref_name": "(E)-METHYL 2-CYANO-3-((DIPROPOXYPHOSPHORYL)(PHENYL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "WKBLIFUQKOHWQV-FBMGVBCBSA-N", "inchi": "InChI=1S/C19H27N2O5PS/c1-5-12-25-27(23,26-13-6-2)17(15-10-8-7-9-11-15)21-18(28-4)16(14-20)19(22)24-3/h7-11,17,21H,5-6,12-13H2,1-4H3/b18-16+", "smiles": "CCCOP(=O)(OCCC)C(N\\C(=C(\\C#N)/C(=O)OC)\\SC)c1ccccc1"}, {"compound_id": 3244041, "pref_name": "ISOTRIDECYL METHACRYLATE", "inchikey": "XWQPYRZLNKQZFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O2/c1-15(2)13-11-9-7-5-6-8-10-12-14-19-17(18)16(3)4/h15H,3,5-14H2,1-2,4H3", "smiles": "CC(C)CCCCCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3247416, "pref_name": "FORMAMIDE", "inchikey": "ZHNUHDYFZUAESO-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)", "smiles": "NC=O"}, {"compound_id": 3458555, "pref_name": "6-(3,5-DICHLOROPHENYLTHIO)-5-ETHYL-1-(2-HYDROXYETHOXY)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "RUFPIEXCHYNXKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Cl2N2O3S2/c1-2-11-12(20)17-14(22)18(21-4-3-19)13(11)23-10-6-8(15)5-9(16)7-10/h5-7,19H,2-4H2,1H3,(H,17,20,22)", "smiles": "CCC1=C(Sc2cc(Cl)cc(Cl)c2)N(OCCO)C(=S)NC1=O"}, {"compound_id": 3254777, "pref_name": "PHENOL, 3-(1,1-DIMETHYLETHYL)-4-METHOXY-", "inchikey": "IMOYOUMVYICGCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-11(2,3)9-7-8(12)5-6-10(9)13-4/h5-7,12H,1-4H3", "smiles": "COc1ccc(O)cc1C(C)(C)C"}, {"compound_id": 3229263, "pref_name": "DIMETHYL BUTYLMALONATE", "inchikey": "UVCBPUQNMGFVAA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h7H,4-6H2,1-3H3", "smiles": "O=C(OC)C(C(=O)OC)CCCC"}, {"compound_id": 3228195, "pref_name": "ETHYL 2-(CHLOROMETHYL)-3-FUROATE", "inchikey": "NGJRTMAWUADGPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO3/c1-2-11-8(10)6-3-4-12-7(6)5-9/h3-4H,2,5H2,1H3", "smiles": "CCOC(=O)c1c(CCl)occ1"}, {"compound_id": 3443676, "pref_name": "N-(3-(DIETHYLAMINO)PROPYL)-3-(1H-INDOL-3-YL)PROPANAMIDE", "inchikey": "KQKAAZJRYFGWCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27N3O/c1-3-21(4-2)13-7-12-19-18(22)11-10-15-14-20-17-9-6-5-8-16(15)17/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3,(H,19,22)", "smiles": "CCN(CC)CCCNC(=O)CCc1c[nH]c2ccccc12"}, {"compound_id": 3429171, "pref_name": "METHYL 4-(5-METHYL-5H-[1,3]DIOXOLO[4,5-F]INDOL-6-YL)-2,4-DIOXOBUTANOATE ", "inchikey": "PTGGRIAREFSCEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO6/c1-16-9-5-14-13(21-7-22-14)4-8(9)3-10(16)11(17)6-12(18)15(19)20-2/h3-5H,6-7H2,1-2H3", "smiles": "COC(=O)C(=O)CC(=O)c1cc2cc3OCOc3cc2n1C"}, {"compound_id": 3252644, "pref_name": "6-[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLOXAN-2-YL]OXY-14-ETHYL-12,13-DIHYDROXY-7-METHOXY-4-(4-METHOXY-4,6-DIMETHYL-5-OXOOXAN-2-YL)OXY-3,5,7,9,11,13-HEXAMETHYL-OXACYCLOTETRADECANE-2,10-DIONE  (CLARITHROMYCIN MET 4 -745)", "inchikey": "CNLCNTNZYSMHAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H67NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-31,33,35,41-42,45H,15-18H2,1-14H3", "smiles": "O(C3OC(C)CC(C3O)N(C)C)C1C(CC(C)C(C(C)C(C(C(CC)OC(C(C)C(C1C)OC2OC(C)C(C(C2)(C)OC)=O)=O)(C)O)O)=O)(C)OC"}, {"compound_id": 3219320, "pref_name": "2-((((2-CHLOROETHYL)NITROSOAMINO)CARBONYL)AMINO)PROPANAMIDE", "inchikey": "UKTDZTRUMWTDID-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClN4O3/c1-4(5(8)12)9-6(13)11(10-14)3-2-7/h4H,2-3H2,1H3,(H2,8,12)(H,9,13)", "smiles": "CC(NC(=O)N(CCCl)N=O)C(N)=O"}, {"compound_id": 3262351, "pref_name": "3-[TRIS(2-METHOXYETHOXY)SILYL]PROPYL METHACRYLATE", "inchikey": "DMZPTAFGSRVFIA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O8Si/c1-15(2)16(17)21-7-6-14-25(22-11-8-18-3,23-12-9-19-4)24-13-10-20-5/h1,6-14H2,2-5H3", "smiles": "O=C(OCCC[Si](OCCOC)(OCCOC)OCCOC)C(=C)C"}, {"compound_id": 3442435, "pref_name": "DECYLTRIMETHYLPHOSPHONIUM CHLORIDE", "inchikey": "GAMJBUWBZFGZEA-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H30P.ClH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCC[P+](C)(C)C"}, {"compound_id": 3247835, "pref_name": "CYCLOHEXANAMINE, 4-(CYCLOHEXYLMETHYL)-", "inchikey": "BHMDNHIWCXQHCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25N/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h11-13H,1-10,14H2/t12-,13-", "smiles": "NC1CCC(CC2CCCCC2)CC1"}, {"compound_id": 3454142, "pref_name": "N2-(5-CHLORO-2-METHYLPHENYL)-N3-ISOPROPYL-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "AURXONOXTNIUDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN4O2/c1-9(2)20-17(24)15-16(22-12(5)11(4)21-15)18(25)23-14-8-13(19)7-6-10(14)3/h6-9H,1-5H3,(H,20,24)(H,23,25)", "smiles": "CC(C)NC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2C"}, {"compound_id": 3196014, "pref_name": "ETHYL 2-HYDROXY-4-METHYLVALERATE", "inchikey": "QRHOWVDPHIXNEN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O3/c1-4-11-8(10)7(9)5-6(2)3/h6-7,9H,4-5H2,1-3H3", "smiles": "O=C(OCC)C(O)CC(C)C"}, {"compound_id": 3457049, "pref_name": "6-(PROPYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "IKQNGFXFVBRSAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO3S2/c1-3-7-14-9-6-4-5-8(10-9)13-15(2,11)12/h4-6H,3,7H2,1-2H3", "smiles": "CCCSc1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3459724, "pref_name": "6-AMINO-1-PHENYL-4-(THIOPHEN-2-YL)-3-(TRIFLUOROMETHYL)-1,4-DIHYDROPYRANO[2,3-C]PYRAZOLE-5-CAROBONITRILE", "inchikey": "ZWGAJTRCTLVKNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11F3N4OS/c19-18(20,21)15-14-13(12-7-4-8-27-12)11(9-22)16(23)26-17(14)25(24-15)10-5-2-1-3-6-10/h1-8,13H,23H2", "smiles": "NC1=C(C#N)C(c2cccs2)c3c(O1)n(nc3C(F)(F)F)c4ccccc4"}, {"compound_id": 3238191, "pref_name": "2-HYDROXY-4-[2-[[3-METHYL-1-(2-PIPERIDIN-1-YLPHENYL)BUTYL]AMINO]-2-OXOETHYL]BENZOIC ACID", "inchikey": "FTKOIWGNBGHHGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N2O4/c1-17(2)14-21(19-8-4-5-9-22(19)27-12-6-3-7-13-27)26-24(29)16-18-10-11-20(25(30)31)23(28)15-18/h4-5,8-11,15,17,21,28H,3,6-7,12-14,16H2,1-2H3,(H,26,29)(H,30,31)", "smiles": "CC(C)CC(c1ccccc1N1CCCCC1)N=C(Cc1ccc(c(c1)O)C(=O)O)O"}, {"compound_id": 3205624, "pref_name": "PENTADECYL ACRYLATE", "inchikey": "GOZDOXXUTWHSKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)4-2/h4H,2-3,5-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3457131, "pref_name": "4-CHLORO-N-(4-(4-(DIFLUOROMETHOXY)PHENOXY)BENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "RAYVZRAYKIJJAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClF2N3O3/c1-3-17-18(22)19(27(2)26-17)20(28)25-12-13-4-6-14(7-5-13)29-15-8-10-16(11-9-15)30-21(23)24/h4-11,21H,3,12H2,1-2H3,(H,25,28)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(OC(F)F)cc3)cc2)c1Cl"}, {"compound_id": 3445753, "pref_name": "2-(3,4-DICHLOROPHENYL)-1H-INDOLE", "inchikey": "HHGHNLONRKBRTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2N/c15-11-6-5-10(7-12(11)16)14-8-9-3-1-2-4-13(9)17-14/h1-8,17H", "smiles": "Clc1ccc(cc1Cl)c2cc3ccccc3[nH]2"}, {"compound_id": 3429314, "pref_name": "(E)-2,6-DI-TERT-BUTYL-4-(3,5-DIMETHOXYSTYRYL)PHENOL ", "inchikey": "MPUREFBGFHHVBA-MDZDMXLPSA-N", "inchi": "InChI=1S/C24H32O3/c1-23(2,3)20-13-17(14-21(22(20)25)24(4,5)6)10-9-16-11-18(26-7)15-19(12-16)27-8/h9-15,25H,1-8H3/b10-9+", "smiles": "COc1cc(OC)cc(\\C=C\\c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c1"}, {"compound_id": 3240288, "pref_name": "5-BROMONICOTINIC ACID", "inchikey": "FQIUCPGDKPXSLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)", "smiles": "OC(=O)c1cncc(Br)c1"}, {"compound_id": 3231352, "pref_name": "MERCURY DIBENZOATE", "inchikey": "FJKFBLLIOVQLFS-UHFFFAOYSA-L", "inchi": "InChI=1/2C7H6O2.Hg/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2", "smiles": "[Hg+2].[O-]C(=O)c1ccccc1.[O-]C(=O)c2ccccc2"}, {"compound_id": 3203918, "pref_name": "7-CHLORO-5-(2-CHLOROPHENYL)-1,3-DIHYDRO-2H-PYRIDO(3,2-B)-1,4-DIAZEPIN-2-ONE 4-OXIDE", "inchikey": "ABFSJKJZYUNTMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2N3O2/c15-8-3-1-2-4-10(8)19-13(21)7-12(20)17-9-5-6-11(16)18-14(9)19/h1-6H,7H2,(H,17,20)", "smiles": "Clc1ccc2NC(=O)CC(=O)N(c3ccccc3Cl)c2n1"}, {"compound_id": 3233424, "pref_name": "PHENOL, 2-(CHLOROMETHYL)-4-NITRO-", "inchikey": "PJNPZIYGODMAQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2", "smiles": "Oc1ccc(cc1CCl)[N+](=O)[O-]"}, {"compound_id": 3198852, "pref_name": "MEVINPHOS", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3", "smiles": "COC(=O)C=C(C)OP(=O)(OC)OC"}, {"compound_id": 3234914, "pref_name": "BENZENEPROPANAL, .ALPHA.,4-DIMETHYL-", "inchikey": "SGVBCLGVIOFAFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-6,8,10H,7H2,1-2H3", "smiles": "CC(Cc1ccc(C)cc1)C=O"}, {"compound_id": 3460866, "pref_name": "TERT-BUTYL(4S,7R,9S,10S,14S,17S)-9-HYDROXY-10-ISOBUTYL-4-ISOPROPYL-7,18-DIMETHYL-14-(METHYLTHIOMETHYL)-3,6,13,16-TETRAOXO-1-PHENYL-2,5,11,15-TETRAAZANONADECAN-17-YLCARBAMATE", "inchikey": "YUBJNSWGAWKVDK-IGPHDTQZSA-N", "inchi": "InChI=1S/C37H63N5O7S/c1-22(2)17-27(29(43)18-25(7)33(45)41-31(23(3)4)34(46)39-19-26-15-13-12-14-16-26)38-20-30(44)28(21-50-11)40-35(47)32(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-29,31-32,38,43H,17-21H2,1-11H3,(H,39,46)(H,40,47)(H,41,45)(H,42,48)/t25-,27+,28-,29+,31+,32+/m1/s1", "smiles": "CSC[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)CN[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1"}, {"compound_id": 3445409, "pref_name": "3-(2-(4-(3-(1-(4-ISOBUTYLPHENYL)ETHYL)-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YL)BENZOYL)HYDRAZINYL)-3-OXOPROPYL NITRATE", "inchikey": "BAJZABBNGIZLMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N6O5S/c1-15(2)14-17-4-6-18(7-5-17)16(3)22-26-28-24(36)29(22)20-10-8-19(9-11-20)23(32)27-25-21(31)12-13-35-30(33)34/h4-11,15-16H,12-14H2,1-3H3,(H,25,31)(H,27,32)(H,28,36)", "smiles": "CC(C)Cc1ccc(cc1)C(C)C2=NNC(=S)N2c3ccc(cc3)C(=O)NNC(=O)CCO[N+](=O)[O-]"}, {"compound_id": 3233859, "pref_name": "2-[2-[4-[(2-CHLOROETHYL)METHYLAMINO]PHENYL]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM CHLORIDE", "inchikey": "ZTBANYZVKCGOKD-UHFFFAOYSA-M", "inchi": "InChI=1/C22H26ClN2.ClH/c1-22(2)19-7-5-6-8-20(19)25(4)21(22)14-11-17-9-12-18(13-10-17)24(3)16-15-23;/h5-14H,15-16H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].ClCCN(C1=CC=C(C=C1)C=CC2=[N+](C=3C=CC=CC3C2(C)C)C)C"}, {"compound_id": 3243418, "pref_name": "2,2'-METHYLENEBIS(1,3-DIOXOLANE)", "inchikey": "DIMWHKNNIBAPFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-2-9-6(8-1)5-7-10-3-4-11-7/h6-7H,1-5H2", "smiles": "C(C1OCCO1)C1OCCO1"}, {"compound_id": 3456431, "pref_name": "1,1,1-TRIFLUORO-3-(OCTYLTHIO)PENTAN-2-ONE", "inchikey": "PRYVXZNYPALWFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23F3OS/c1-3-5-6-7-8-9-10-18-11(4-2)12(17)13(14,15)16/h11H,3-10H2,1-2H3", "smiles": "CCCCCCCCSC(CC)C(=O)C(F)(F)F"}, {"compound_id": 3447909, "pref_name": "2-(QUINOLIN-2-YL)BENZO[D]THIAZOLE", "inchikey": "UUEGANDSQCTZQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N2S/c1-2-6-12-11(5-1)9-10-14(17-12)16-18-13-7-3-4-8-15(13)19-16/h1-10H", "smiles": "c1ccc2nc(ccc2c1)c3nc4ccccc4s3"}, {"compound_id": 3260851, "pref_name": "3-CHLORO-P-ANISIC ACID", "inchikey": "IBCQUQXCTOPJOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)", "smiles": "COc1c(Cl)cc(cc1)C(=O)[O-]"}, {"compound_id": 3236369, "pref_name": "1,2-DI(2-PYRIDYL)ETHYLENE", "inchikey": "HKEOCEQLCZEBMK-BQYQJAHWSA-N", "inchi": "InChI=1/C12H10N2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12/h1-10H", "smiles": "N=1C=CC=CC1C=CC2=NC=CC=C2"}, {"compound_id": 3440993, "pref_name": "2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YL-PROPYLAMINE", "inchikey": "CDZUOCGTSCGPBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12Cl2N4/c12-9-1-2-10(11(13)3-9)8(4-14)5-17-7-15-6-16-17/h1-3,6-8H,4-5,14H2", "smiles": "NCC(Cn1cncn1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3243891, "pref_name": "PHENYL METHYL[3-(2-METHYLPHENOXY)-3-PHENYLPROPYL]-CARBAMATE", "inchikey": "XQRWVVSMZKGEBO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H25NO3/c1-19-11-9-10-16-22(19)28-23(20-12-5-3-6-13-20)17-18-25(2)24(26)27-21-14-7-4-8-15-21/h3-16,23H,17-18H2,1-2H3", "smiles": "O=C(OC=1C=CC=CC1)N(C)CCC(OC=2C=CC=CC2C)C=3C=CC=CC3"}, {"compound_id": 2127326, "pref_name": "MEPHEDRONE", "inchikey": "YELGFTGWJGBAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3", "smiles": "CNC(C)C(=O)c1ccc(C)cc1"}, {"compound_id": 3249638, "pref_name": "R 80122", "inchikey": "VHDUUXNHZLBGHQ-XLVZBRSZSA-N", "inchi": "InChI=1S/C26H29N5O3/c1-30(21-10-6-3-7-11-21)24(33)17-34-29-25(18-8-4-2-5-9-18)19-12-13-22-20(14-19)15-31-16-23(32)28-26(31)27-22/h2,4-5,8-9,12-14,21H,3,6-7,10-11,15-17H2,1H3,(H,27,28,32)/b29-25+", "smiles": "CN(C1CCCCC1)C(=O)CON=C(c2ccccc2)c3ccc4NC5=NC(=O)CN5Cc4c3"}, {"compound_id": 3429329, "pref_name": "2-[4-(4-CHLOROBIPHENYL-2-YLMETHOXY)PHENYL]-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "PWRLOTKPLAEFHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H29ClN2O3/c34-26-14-17-29(22-7-3-1-4-8-22)25(19-26)21-39-28-15-11-23(12-16-28)32-35-30-20-24(33(37)38)13-18-31(30)36(32)27-9-5-2-6-10-27/h1,3-4,7-8,11-20,27H,2,5-6,9-10,21H2,(H,37,38)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4cc(Cl)ccc4c5ccccc5)cc3)n2C6CCCCC6"}, {"compound_id": 3260172, "pref_name": "6-HEPTEN-2-OL, 6-METHYL-, 2-ACETATE", "inchikey": "BJZUDLDYGABDLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h9H,1,5-7H2,2-4H3", "smiles": "CC(CCCC(C)=C)OC(C)=O"}, {"compound_id": 3212010, "pref_name": "1,2-DIHYDRO-2,2,4-TRIMETHYLQUINOLINE", "inchikey": "ZNRLMGFXSPUZNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3", "smiles": "N(c(c(C(=C1)C)ccc2)c2)C1(C)C"}, {"compound_id": 3258615, "pref_name": "PHENOTHIAZINE 5,5-DIOXIDE", "inchikey": "ZAYUOSICZWFJSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2S/c14-16(15)11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)16/h1-8,13H", "smiles": "O=S1(=O)c2ccccc2Nc2ccccc12"}, {"compound_id": 3227212, "pref_name": "7-[[[[6-[(O-ANISYL)AZO]-5-HYDROXY-7-SULPHO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-4-HYDROXY-3-[(2-METHYL-4-SULPHOPHENYL)AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "MQFVMRKNOJVJBD-UHFFFAOYSA-N", "inchi": "InChI=1/C36H30N6O13S3/c1-19-13-25(56(46,47)48)9-12-28(19)40-42-33-31(58(52,53)54)17-22-15-24(8-11-27(22)35(33)44)39-36(45)38-23-7-10-26-21(14-23)16-30(57(49,50)51)32(34(26)43)41-37-18-20-5-3-4-6-29(20)55-2/h3-17,43-44H,18H2,1-2H3,(H2,38,39,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)", "smiles": "O=C(NC=1C=CC2=C(O)C(N=NC3=CC=C(C=C3C)S(=O)(=O)O)=C(C=C2C1)S(=O)(=O)O)NC=4C=CC5=C(O)C(N=NCC=6C=CC=CC6OC)=C(C=C5C4)S(=O)(=O)O"}, {"compound_id": 3447179, "pref_name": "N-(3-CHLOROBENZYL)-4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "ZOZMRCINNPCMMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClF3N4/c1-7-18-10(12(14,15)16)20-11(19-7)17-6-8-3-2-4-9(13)5-8/h2-5H,6H2,1H3,(H,17,18,19,20)", "smiles": "Cc1nc(NCc2cccc(Cl)c2)nc(n1)C(F)(F)F"}, {"compound_id": 3261628, "pref_name": "1-ETHYL-2-[3-(1-ETHYL-2-METHYL-4(1H)-QUINOLYLIDENE)PROP-1-ENYL]-4-METHYLQUINOLINIUM IODIDE", "inchikey": "PGPWDXMONHNWIC-UHFFFAOYSA-M", "inchi": "InChI=1/C27H29N2.HI/c1-5-28-21(4)19-22(25-15-8-10-17-27(25)28)12-11-13-23-18-20(3)24-14-7-9-16-26(24)29(23)6-2;/h7-19H,5-6H2,1-4H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=CC2=C(C1)C(=CC=CC3=CC(=C4C=CC=CC4=[N+]3CC)C)C=C(N2CC)C"}, {"compound_id": 3212014, "pref_name": "OCTAN-4-OL", "inchikey": "WOFPPJOZXUTRAU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-3-5-7-8(9)6-4-2/h8-9H,3-7H2,1-2H3", "smiles": "OC(CCC)CCCC"}, {"compound_id": 3221187, "pref_name": "ETHANOL, 2,2'-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL]IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "FUTQQMRXKBWFIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl2N4O6/c1-13(27)31-9-7-25(8-10-32-14(2)28)16-5-3-15(4-6-16)23-24-20-18(21)11-17(26(29)30)12-19(20)22/h3-6,11-12H,7-10H2,1-2H3/b24-23+", "smiles": "CC(=O)OCCN(CCOC(C)=O)C1=CC=C(C=C1)N=NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O"}, {"compound_id": 3195581, "pref_name": "DIISOBUTYLNITROSOAMINE", "inchikey": "XLZCLFRMPCBSDI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18N2O/c1-7(2)5-10(9-11)6-8(3)4/h7-8H,5-6H2,1-4H3", "smiles": "O=NN(CC(C)C)CC(C)C"}, {"compound_id": 3457178, "pref_name": "5-(METHOXY(2-(O-TOLYLOXYMETHYL)PHENYL)METHYL)-3-METHYLISOXAZOLE", "inchikey": "VMKLADICGJRSHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO3/c1-14-8-4-7-11-18(14)23-13-16-9-5-6-10-17(16)20(22-3)19-12-15(2)21-24-19/h4-12,20H,13H2,1-3H3", "smiles": "COC(c1onc(C)c1)c2ccccc2COc3ccccc3C"}, {"compound_id": 3440899, "pref_name": "2-(4-FLUOROPHENYLAMINO)-7,7-DIMETHYL-7,8-DIHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "DEEMVIYBZUVSSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16FN3O/c1-16(2)7-13-12(14(21)8-16)9-18-15(20-13)19-11-5-3-10(17)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,18,19,20)", "smiles": "CC1(C)CC(=O)c2cnc(Nc3ccc(F)cc3)nc2C1"}, {"compound_id": 3429755, "pref_name": "1-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)PIPERIDIN-3-OL ", "inchikey": "FWIUHLWLODRVDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21BrClNO2/c20-16-5-8-19(24-13-14-3-6-17(21)7-4-14)15(10-16)11-22-9-1-2-18(23)12-22/h3-8,10,18,23H,1-2,9,11-13H2", "smiles": "OC1CCCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)C1"}, {"compound_id": 3227477, "pref_name": "1-METHYLETHYL 3-ACETYL-2,5-DIHYDRO-4-HYDROXY-5-OXO-2-(2-OXOPROPYL)-2-FUROATE", "inchikey": "KUXMLWMHNHWAKG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O7/c1-6(2)19-12(18)13(5-7(3)14)9(8(4)15)10(16)11(17)20-13/h6,16H,5H2,1-4H3", "smiles": "O=C1OC(C(=O)OC(C)C)(C(C(=O)C)=C1O)CC(=O)C"}, {"compound_id": 3444111, "pref_name": "CIS-(E)-2-(3-(2,4-DICHLOROPHENOXY)-2-(4-NITROPHENYL)-4-OXOAZETIDIN-1-YL)-5-(2-(5-CHLORO-3-METHYL-1-PHENYL-1HPYRAZOL-4-YL)VINYL)-6,7-DIHYDRO-7,7-DIMETHYLBENZO[B]THIOPHENE-3-CARBONITRILE", "inchikey": "XUGQPGJBWDVKNW-KRDVMPNMSA-N", "inchi": "InChI=1S/C38H28Cl3N5O4S/c1-21-27(35(41)45(43-21)25-7-5-4-6-8-25)15-9-22-17-28-29(20-42)37(51-34(28)38(2,3)19-22)44-32(23-10-13-26(14-11-23)46(48)49)33(36(44)47)50-31-16-12-24(39)18-30(31)40/h4-18,32-33H,19H2,1-3H3/b15-9+/t32-,33+/m1/s1", "smiles": "Cc1nn(c(Cl)c1\\C=C\\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccc(cc6)[N+](=O)[O-])c7ccccc7"}, {"compound_id": 3260710, "pref_name": "4'-NITROPHENYL-2-ACETAMIDO-2-DEOXY-\u00df-GLUCOPYRANOSIDE", "inchikey": "OMRLTNCLYHKQCK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)", "smiles": "CC(=O)NC1C(O)C(O)C(CO)OC1Oc2ccc(cc2)N(=O)=O"}, {"compound_id": 3443778, "pref_name": "2-(1-(3-BROMOPHENYL)ETHYLIDENE)-N-(2-PHENOXYPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "DQLWDTDIOHKFAH-BUVRLJJBSA-N", "inchi": "InChI=1S/C21H18BrN3O2/c1-15(16-8-7-9-17(22)14-16)24-25-21(26)23-19-12-5-6-13-20(19)27-18-10-3-2-4-11-18/h2-14H,1H3,(H2,23,25,26)/b24-15+", "smiles": "C\\C(=N/NC(=O)Nc1ccccc1Oc2ccccc2)\\c3cccc(Br)c3"}, {"compound_id": 3427636, "pref_name": "(S)-N-(2-(3-CHLOROPHENYL)-4-(2,3-DIHYDROSPIRO[INDENE-1,4'-PIPERIDINE]-1'-YL)BUTYL)-N-METHYLBENZENESULFONAMIDE ", "inchikey": "SBUYTYYLJBFBPS-AREMUKBSSA-N", "inchi": "InChI=1S/C30H35ClN2O2S/c1-32(36(34,35)28-11-3-2-4-12-28)23-26(25-9-7-10-27(31)22-25)15-19-33-20-17-30(18-21-33)16-14-24-8-5-6-13-29(24)30/h2-13,22,26H,14-21,23H2,1H3/t26-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CCc3ccccc23)c4cccc(Cl)c4)S(=O)(=O)c5ccccc5"}, {"compound_id": 3446307, "pref_name": "3-BENZYL-6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "CFPXOXJVPSTMPT-RMLGXXCHSA-N", "inchi": "InChI=1S/C25H28N2O6/c1-25(2)32-22-21(30-15-17-11-7-4-8-12-17)20(31-23(22)33-25)18-13-19(28)27(24(29)26-18)14-16-9-5-3-6-10-16/h3-12,18,20-23H,13-15H2,1-2H3,(H,26,29)/t18?,20-,21+,22-,23-/m1/s1", "smiles": "CC1(C)O[C@H]2O[C@H](C3CC(=O)N(Cc4ccccc4)C(=O)N3)[C@H](OCc5ccccc5)[C@H]2O1"}, {"compound_id": 3434954, "pref_name": "1-(3-BROMO-1-(3-CHLORO-2-PYRIDYL)-1H-PYRAZOLE-5-CARBONYL)-3-(4-BROMO-2-(ISOPROPYLCARBAMOYL)-6-METHYLPHENYL)THIOUREA", "inchikey": "BJLLEELMCHOQTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Br2ClN6O2S/c1-10(2)26-19(31)13-8-12(22)7-11(3)17(13)27-21(33)28-20(32)15-9-16(23)29-30(15)18-14(24)5-4-6-25-18/h4-10H,1-3H3,(H,26,31)(H2,27,28,32,33)", "smiles": "CC(C)NC(=O)c1cc(Br)cc(C)c1NC(=S)NC(=O)c2cc(Br)nn2c3ncccc3Cl"}, {"compound_id": 3250108, "pref_name": "7-(ETHYLAMINO)-4,6-DIMETHYL-2-BENZOPYRONE", "inchikey": "QZXAEJGHNXJTSE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15NO2/c1-4-14-11-7-12-10(5-9(11)3)8(2)6-13(15)16-12/h5-7,14H,4H2,1-3H3", "smiles": "O=C1OC=2C=C(NCC)C(=CC2C(=C1)C)C"}, {"compound_id": 3453339, "pref_name": "4-CHLORO-N-(2-METHYL-5-NITROPHENYL)-3-NITROBENZENESULFONAMIDE", "inchikey": "UWPMHQUVJWBKIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClN3O6S/c1-8-2-3-9(16(18)19)6-12(8)15-24(22,23)10-4-5-11(14)13(7-10)17(20)21/h2-7,15H,1H3", "smiles": "Cc1ccc(cc1NS(=O)(=O)c2ccc(Cl)c(c2)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3224580, "pref_name": "2-CHLORO-4-[(4-NITROPHENYL)AZO]BENZENEDIAZONIUM HYDROGEN SULPHATE", "inchikey": "LEAZYQHEKMLEMJ-UHFFFAOYSA-M", "inchi": "InChI=1/C12H7ClN5O2.H2O4S.H2/c13-11-7-9(3-6-12(11)15-14)17-16-8-1-4-10(5-2-8)18(19)20;1-5(2,3)4;/h1-7H;(H2,1,2,3,4);1H/q+1;;+1/p-2", "smiles": "[H+].N#[N+]C1=CC=C(N=NC2=CC=C(C=C2)[N+](=O)[O-])C=C1Cl.O=S(=O)([O-])[O-]"}, {"compound_id": 3227954, "pref_name": "TRIS[4,4'-THIOBIS[3-METHYL-6-TERT-BUTYLPHENOL]]PHOSPHITE", "inchikey": "BZOOHIARAFBZEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C66H87O6PS3/c1-37-25-49(67)43(61(7,8)9)31-55(37)74-58-34-46(64(16,17)18)52(28-40(58)4)70-73(71-53-29-41(5)59(35-47(53)65(19,20)21)75-56-32-44(62(10,11)12)50(68)26-38(56)2)72-54-30-42(6)60(36-48(54)66(22,23)24)76-57-33-45(63(13,14)15)51(69)27-39(57)3/h25-36,67-69H,1-24H3", "smiles": "Cc1cc(O)c(cc1Sc2cc(c(OP(Oc3cc(C)c(Sc4cc(c(O)cc4C)C(C)(C)C)cc3C(C)(C)C)Oc5cc(C)c(Sc6cc(c(O)cc6C)C(C)(C)C)cc5C(C)(C)C)cc2C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3448022, "pref_name": "2-(4-CHLOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-3-(TRIMETHYLSILYL)PROPAN-2-OL", "inchikey": "IQQHAZKURFSYQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20ClN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3", "smiles": "C[Si](C)(C)CC(O)(Cn1cncn1)c2ccc(Cl)cc2"}, {"compound_id": 3246040, "pref_name": "CEFTIOXIDE", "inchikey": "MMQXRUYUBYWTDP-LNXFEASCSA-N", "inchi": "InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-,31?/m1/s1", "smiles": "CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NOC)/C3=CSC(=N3)N)[S+](C1)[O-])C(=O)O"}, {"compound_id": 3245164, "pref_name": "3-(BUT-3-EN-1-YL)DECAHYDRO-8H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCIN-8-ONE (TETRAHYDRORHOMBIFOLINE)", "inchikey": "OKTIETCHYDTVGN-JXQTWKCFSA-N", "inchi": "InChI=1S/C15H24N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,12-14H,1,3-11H2/t12?,13?,14-/m1/s1", "smiles": "C=CCCN1C[C@H]2C[C@@H](C1)[C@H]3CCCC(=O)N3C2"}, {"compound_id": 2128740, "pref_name": "ZUCAPSAICIN", "inchikey": "YKPUWZUDDOIDPM-VURMDHGXSA-N", "inchi": "InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6-", "smiles": "COc1cc(CNC(=O)CCCC/C=C\\C(C)C)ccc1O"}, {"compound_id": 3237540, "pref_name": "ETHYL 3-HYDROXY-3-METHYLOCTANOATE", "inchikey": "LCKZWDMZQOHLGB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O3/c1-4-6-7-8-11(3,13)9-10(12)14-5-2/h13H,4-9H2,1-3H3", "smiles": "O=C(OCC)CC(O)(C)CCCCC"}, {"compound_id": 3204983, "pref_name": "4,4'-SULFONYLBIS[2-(PROP-2-EN-1-YL)PHENOL]", "inchikey": "MTMKZABGIQJAEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2", "smiles": "C=CCC1=C(C=CC(=C1)S(=O)(=O)C2=CC(=C(C=C2)O)CC=C)O"}, {"compound_id": 3214154, "pref_name": "(E)-(4-METHOXY-3-BIPHENYLYL)DIAZENESULFONIC ACID", "inchikey": "YOAQFEJZOIMUFQ-CCEZHUSRSA-N", "inchi": "InChI=1S/C13H12N2O4S/c1-19-13-8-7-11(10-5-3-2-4-6-10)9-12(13)14-15-20(16,17)18/h2-9H,1H3,(H,16,17,18)/b15-14+", "smiles": "O=S(=O)(O)/N=N/c1cc(ccc1OC)c2ccccc2"}, {"compound_id": 3258982, "pref_name": "[1,1'-BIPHENYL]-2,5-DIOL, 4'-METHYL-", "inchikey": "BRDIEXWCAJNNQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c1-9-2-4-10(5-3-9)12-8-11(14)6-7-13(12)15/h2-8,14-15H,1H3", "smiles": "Cc1ccc(cc1)c1c(O)ccc(O)c1"}, {"compound_id": 3448628, "pref_name": "(2-(2-FLUOROPHENYLIMINO)OXAZOLIDINE-4,4-DIYL)DIMETHANOL", "inchikey": "SIMCYXYXEVCBJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13FN2O3/c12-8-3-1-2-4-9(8)13-10-14-11(5-15,6-16)7-17-10/h1-4,15-16H,5-7H2,(H,13,14)", "smiles": "OCC1(CO)CO\\C(=N/c2ccccc2F)\\N1"}, {"compound_id": 3442913, "pref_name": "3-[(4-CHLORO-PHENYLIMINO)-METHYL]-CHROMEN-4-ONE", "inchikey": "XOZKJYCRCNVXOP-GIJQJNRQSA-N", "inchi": "InChI=1S/C16H10ClNO2/c17-12-5-7-13(8-6-12)18-9-11-10-20-15-4-2-1-3-14(15)16(11)19/h1-10H/b18-9+", "smiles": "Clc1ccc(cc1)\\N=C\\C2=COc3ccccc3C2=O"}, {"compound_id": 3207468, "pref_name": "2-[2,4-BIS(2-METHYLBUTAN-2-YL)PHENOXY]-N-{4-[2-TERT-BUTOXY(5,5-DIMETHYL-2,4-DIOXO-1,3-OXAZOLIDIN-3-YL)ACETAMIDO]-3-CHLOROPHENYL}BUTANAMIDE", "inchikey": "QDJRRTQXKBQXKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H52ClN3O7/c1-13-27(46-28-19-16-22(35(7,8)14-2)20-24(28)36(9,10)15-3)29(42)39-23-17-18-26(25(38)21-23)40-30(43)31(47-34(4,5)6)41-32(44)37(11,12)48-33(41)45/h16-21,27,31H,13-15H2,1-12H3,(H,39,42)(H,40,43)", "smiles": "CCC(Oc1ccc(cc1C(C)(C)CC)C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(OC(C)(C)C)N2C(=O)OC(C)(C)C2=O)c(Cl)c1"}, {"compound_id": 3208854, "pref_name": "BENZENAMINE, N-ETHYL-4-[[4-(ETHYLAMINO)-3-METHYLPHENYL][4-(ETHYLIMINO)-3-METHYL-2,5-CYCLOHEXADIEN-1-YLIDENE]METHYL]-2-METHYL-, MONOACETATE", "inchikey": "ULVODSYPARVTIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H35N3/c1-7-29-25-13-10-22(16-19(25)4)28(23-11-14-26(30-8-2)20(5)17-23)24-12-15-27(31-9-3)21(6)18-24/h10-18,29-30H,7-9H2,1-6H3/b31-27-", "smiles": "CC(O)=O.CCNC1=CC=C(C=C1C)C(C1=CC(C)=C(NCC)C=C1)=C1C=CC(=NCC)C(C)=C1"}, {"compound_id": 3220597, "pref_name": "CALCIUM 3-HYDROXY-4-[(5-SULPHONATO-1-NAPHTHYL)AZO]-2-NAPHTHOATE", "inchikey": "JAFWUJSHVAPNNP-UHFFFAOYSA-L", "inchi": "InChI=1/C21H14N2O6S.Ca/c24-20-16(21(25)26)11-12-5-1-2-6-13(12)19(20)23-22-17-9-3-8-15-14(17)7-4-10-18(15)30(27,28)29;/h1-11,24H,(H,25,26)(H,27,28,29);/q;+2/p-2", "smiles": "[Ca+2].O=C([O-])C1=CC=2C=CC=CC2C(N=NC3=CC=CC=4C3=CC=CC4S(=O)(=O)[O-])=C1O"}, {"compound_id": 3212928, "pref_name": "VINCORIDINE", "inchikey": "OVWZWXBYBKIZDC-NNKGCTEYSA-N", "smiles": "C/C=C/1CN2CC[C@@]34C2(C(=O)C[C@@H]1[C@H]3C(=O)OC)N(C5=CC=CC=C45)C"}, {"compound_id": 3225228, "pref_name": "2-(4-CHLORO-2,5-DIMETHOXYPHENYL)-N-[(2-METHOXYPHENYL)METHYL]ETHAN-1-AMINE", "inchikey": "FJFPOGCVVLUYAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3", "smiles": "COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)Cl)OC"}, {"compound_id": 3227583, "pref_name": "BENZENESULFONIC ACID, 2,2'-THIOBIS[5-NITRO-", "inchikey": "LVUFXZAHTLUDST-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O10S3/c15-13(16)7-1-3-9(11(5-7)26(19,20)21)25-10-4-2-8(14(17)18)6-12(10)27(22,23)24/h1-6H,(H,19,20,21)(H,22,23,24)", "smiles": "OS(=O)(=O)c1c(Sc2c(cc(cc2)[N+](=O)[O-])S(=O)(=O)O)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3449235, "pref_name": "2-HEPTYL-3-METHYLQUINOLIN-4-YL ACETATE", "inchikey": "VKLJWQINYSQODT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO2/c1-4-5-6-7-8-12-17-14(2)19(22-15(3)21)16-11-9-10-13-18(16)20-17/h9-11,13H,4-8,12H2,1-3H3", "smiles": "CCCCCCCc1nc2ccccc2c(OC(=O)C)c1C"}, {"compound_id": 3220949, "pref_name": "1,2,3,4,5,6,7,8-OCTAHYDRO-8,8-DIMETHYLNAPHTHALENE-2-METHANOL", "inchikey": "TXYYNNGNKSJORA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-13(2)7-3-4-11-6-5-10(9-14)8-12(11)13/h10,14H,3-9H2,1-2H3", "smiles": "OCC1CC2=C(CCCC2(C)C)CC1"}, {"compound_id": 3260852, "pref_name": "PYRENE", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H", "smiles": "c(c(c(cc1)ccc2)c2cc3)(c1ccc4)c34"}, {"compound_id": 3440095, "pref_name": "5-BENZOYL-4-(2,5-DIMETHOXYPHENYL)-6-METHYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "NHXTXKZUPOCSOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O4/c1-12-17(19(23)13-7-5-4-6-8-13)18(22-20(24)21-12)15-11-14(25-2)9-10-16(15)26-3/h4-11,18H,1-3H3,(H2,21,22,24)", "smiles": "COc1ccc(OC)c(c1)C2NC(=O)NC(=C2C(=O)c3ccccc3)C"}, {"compound_id": 3226262, "pref_name": "(Z)-3,7-DIMETHYLOCTA-2,6-DIENYL VALERATE", "inchikey": "CVSWGLSBJFKWMW-KAMYIIQDSA-N", "inchi": "InChI=1/C15H26O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,11H,5-7,9-10,12H2,1-4H3", "smiles": "CCCCC(=O)OCC=C(C)/CCC=C(C)C"}, {"compound_id": 3234837, "pref_name": "METHYLENEBIS[2,1-PHENYLENEOXY(1-METHYL-2,1-ETHANEDIYL)] DIACRYLATE", "inchikey": "LVNXEJDNUXFDEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28O6/c1-5-24(26)30-18(3)16-28-22-13-9-7-11-20(22)15-21-12-8-10-14-23(21)29-17-19(4)31-25(27)6-2/h5-14,18-19H,1-2,15-17H2,3-4H3", "smiles": "CC(COc1ccccc1Cc2ccccc2OCC(C)OC(=O)C=C)OC(=O)C=C"}, {"compound_id": 3224833, "pref_name": "BENZENE, 1,1'-(1,2-ETHANEDIYL)BIS[4-NITRO-", "inchikey": "BSNKHEKTRWNNAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2", "smiles": "[O-][N+](=O)c1ccc(CCc2ccc(cc2)[N+]([O-])=O)cc1"}, {"compound_id": 3223687, "pref_name": "2,2'-BITHIOPHENE", "inchikey": "OHZAHWOAMVVGEL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H", "smiles": "S1C=CC=C1C=2SC=CC2"}, {"compound_id": 3431135, "pref_name": "(S)-3-AMINO-4-(1H-IMIDAZOL-4-YL)-1-(4-METHOXYPHENYL)BUTAN-2-ONE DIHYDROCHLORIDE", "inchikey": "DKJJRCUVPIGTNL-GXKRWWSZSA-N", "inchi": "InChI=1S/C14H17N3O2.2ClH/c1-19-12-4-2-10(3-5-12)6-14(18)13(15)7-11-8-16-9-17-11;;/h2-5,8-9,13H,6-7,15H2,1H3,(H,16,17);2*1H/t13-;;/m0../s1", "smiles": "Cl.Cl.COc1ccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)cc1"}, {"compound_id": 3210551, "pref_name": "METHYL O-TETRAACETYL-\u00df-D-GLUCOPYRANURONATE", "inchikey": "DPOQCELSZBSZGX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O11/c1-6(16)22-10-11(23-7(2)17)13(24-8(3)18)15(25-9(4)19)26-12(10)14(20)21-5/h10-13,15H,1-5H3", "smiles": "O=C(OC1OC(C(=O)OC)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3429767, "pref_name": "6-CHLORO-1-(2,6-DIFLUORO-BENZYL)-1,3-DIHYDRO-BENZOIMIDAZOL-2-ONE ", "inchikey": "YMOMBCSJYZNOLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClF2N2O/c15-8-4-5-12-13(6-8)19(14(20)18-12)7-9-10(16)2-1-3-11(9)17/h1-6H,7H2,(H,18,20)", "smiles": "Fc1cccc(F)c1CN2C(=O)Nc3ccc(Cl)cc23"}, {"compound_id": 3443278, "pref_name": "1-CYCLOPROPYL-6-FLUORO-N'-(4-HYDROXYBENZYLIDENE)-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "LIAIOFAAYNJBTE-OHUYPAJKSA-N", "inchi": "InChI=1S/C31H30FN5O4/c1-41-24-10-6-21(7-11-24)35-12-14-36(15-13-35)29-17-28-25(16-27(29)32)30(39)26(19-37(28)22-4-5-22)31(40)34-33-18-20-2-8-23(38)9-3-20/h2-3,6-11,16-19,22,38H,4-5,12-15H2,1H3,(H,34,40)/b33-18-", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)N\\N=C/c5ccc(O)cc5)C(=O)c4cc3F)C6CC6"}, {"compound_id": 3193154, "pref_name": "UROPORPHYRINOGEN I", "inchikey": "QTTNOSKSLATGQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)", "smiles": "C(CC(=O)O)c1c(CC(=O)O)c2Cc3c(CCC(=O)O)c(CC(=O)O)c(Cc4c(CCC(=O)O)c(CC(=O)O)c(Cc5c(CCC(=O)O)c(CC(=O)O)c(Cc1[nH]2)[nH]5)[nH]4)[nH]3"}, {"compound_id": 3215612, "pref_name": "NORDOXEPIN", "inchikey": "HVKCEFHNSNZIHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3", "smiles": "CNCCC=C1C2=C(COC3=C1C=CC=C3)C=CC=C2"}, {"compound_id": 3229761, "pref_name": "2-[2-[[4-[3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]PHENYL]SULPHONYL]-1-METHYLETHOXY]ETHYL(DIETHYL)AMINE", "inchikey": "RLFXOBFWTJBDLT-UHFFFAOYSA-N", "inchi": "InChI=1/C24H32ClN3O3S/c1-4-27(5-2)16-17-31-19(3)18-32(29,30)23-12-10-22(11-13-23)28-15-14-24(26-28)20-6-8-21(25)9-7-20/h6-13,19H,4-5,14-18H2,1-3H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)N2N=C(C=3C=CC(Cl)=CC3)CC2)CC(OCCN(CC)CC)C"}, {"compound_id": 2127503, "pref_name": "NEFAZODONE", "inchikey": "VRBKIVRKKCLPHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3", "smiles": "CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1"}, {"compound_id": 3460538, "pref_name": "N-PHENYL-2-[(2-OXO-3-METHYL-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "NXVWWQNIIOWBEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N5O2S/c1-12-18(26)22-17-14-9-5-6-10-15(14)21-19(24(17)23-12)27-11-16(25)20-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,20,25)", "smiles": "CC1=NN2C(=Nc3ccccc3C2=NC1=O)SCC(=O)Nc4ccccc4"}, {"compound_id": 3212089, "pref_name": "2-CHLORO-4-[[3-CHLORO-4-(OXIDOAMINO)PHENYL]METHYL]ANILINE", "inchikey": "BGIRCXVPTMCPMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2N2O/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17-18)11(15)7-9/h1-4,6-7,17H,5,16H2/q-1", "smiles": "c1cc(c(cc1Cc1ccc(c(c1)Cl)N[O-])Cl)N"}, {"compound_id": 3429331, "pref_name": "2-(4-((4'-CHLORO-5-(DIMETHYLCARBAMOYL)BIPHENYL-2-YL)METHOXY)PHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "UXRKKYJFCINMEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H34ClN3O4/c1-39(2)35(41)25-8-9-27(31(20-25)23-10-15-28(37)16-11-23)22-44-30-17-12-24(13-18-30)34-38-32-21-26(36(42)43)14-19-33(32)40(34)29-6-4-3-5-7-29/h8-21,29H,3-7,22H2,1-2H3,(H,42,43)", "smiles": "CN(C)C(=O)c1ccc(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c(c1)c6ccc(Cl)cc6"}, {"compound_id": 3223813, "pref_name": "DIETHYLENE GLYCOL MONOISOBUTYL ETHER", "inchikey": "YJTIFIMHZHDNQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O3/c1-8(2)7-11-6-5-10-4-3-9/h8-9H,3-7H2,1-2H3", "smiles": "CC(C)COCCOCCO"}, {"compound_id": 3213429, "pref_name": "POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-[2-[[(PERFLUOROOCTYL)SULFONYL]PROPYLAMINO]ETHYL]-.OMEGA.-HYDROXY-", "inchikey": "DTIJQLFRKLLKHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F17NO4S/c1-2-3-33(4-6-37-7-5-34)38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h34H,2-7H2,1H3", "smiles": "CCCN(CCOCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3199475, "pref_name": "6,8-DIIODO-4-OXO-4H-1-BENZOPYRAN-2-CARBOXYLIC ACID", "inchikey": "KJAMDAFCHSFWDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4I2O4/c11-4-1-5-7(13)3-8(10(14)15)16-9(5)6(12)2-4/h1-3H,(H,14,15)", "smiles": "OC(=O)c1cc(=O)c2cc(I)cc(I)c2o1"}, {"compound_id": 3218008, "pref_name": "4,6-DIMETHYLDIBENZOFURAN", "inchikey": "PVBRAGJTHQZENQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12O/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)15-13(9)11/h3-8H,1-2H3", "smiles": "O1C2=C(C=CC=C2C)C3=CC=CC(=C13)C"}, {"compound_id": 3225901, "pref_name": "DECAHYDRO-1-NAPHTHOL", "inchikey": "NDZOISQLWLWLEW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h8-11H,1-7H2", "smiles": "OC1CCCC2CCCCC12"}, {"compound_id": 2321520, "pref_name": "DIMETHINDENE MALEATE", "inchikey": "SWECWXGUJQLXJF-BTJKTKAUSA-N", "inchi": "InChI=1S/C20H24N2.C4H4O4/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20;5-3(6)1-2-4(7)8/h4-10,12,15H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3445328, "pref_name": "ETHYL 3-METHYL-4-(2-(PYRIDIN-3-YLMETHYLAMINO)ETHOXY)BENZOFURAN-2-CARBOXYLATE", "inchikey": "PSFVQECUPXWTRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O4/c1-3-24-20(23)19-14(2)18-16(7-4-8-17(18)26-19)25-11-10-22-13-15-6-5-9-21-12-15/h4-9,12,22H,3,10-11,13H2,1-2H3", "smiles": "CCOC(=O)c1oc2cccc(OCCNCc3cccnc3)c2c1C"}, {"compound_id": 3194082, "pref_name": "1H-BENZIMIDAZOLE-5-SULFONIC ACID, 2-(4-AMINOPHENYL)-1-OCTADECYL-", "inchikey": "JHHVDPLPBJASDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H47N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-23-22-28(38(35,36)37)25-29(30)33-31(34)26-18-20-27(32)21-19-26/h18-23,25H,2-17,24,32H2,1H3,(H,35,36,37)", "smiles": "CCCCCCCCCCCCCCCCCCn1c2c(cc(cc2)S(=O)(=O)O)nc1c1ccc(N)cc1"}, {"compound_id": 3196727, "pref_name": "NORSPERMIDINE", "inchikey": "OTBHHUPVCYLGQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2", "smiles": "NCCCNCCCN"}, {"compound_id": 3214803, "pref_name": "P-[[4,4,5,5,5-PENTAFLUORO-3-(PENTAFLUOROETHYL)-1,2,3-TRIS(TRIFLUOROMETHYL)PENT-1-ENYL]OXY]-N-[3-(TRIETHOXYSILYL)PROPYL]BENZENESULPHONAMIDE", "inchikey": "APCMQGJPMGNODQ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H26F19NO6SSi/c1-4-48-53(49-5-2,50-6-3)13-7-12-45-52(46,47)15-10-8-14(9-11-15)51-17(20(29,30)31)16(19(26,27)28)18(23(36,37)38,21(32,33)24(39,40)41)22(34,35)25(42,43)44/h8-11,45H,4-7,12-13H2,1-3H3", "smiles": "O=S(=O)(NCCC[Si](OCC)(OCC)OCC)C1=CC=C(OC(=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)C=C1"}, {"compound_id": 3434099, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-1,4-DIETHYL-3-NITRO-6-PROPOXY-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "IBDWHEKYAVMAHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27ClN4O3/c1-4-9-26-16-10-14(5-2)17(23(24)25)18(22(16)6-3)21-12-13-7-8-15(19)20-11-13/h7-8,11,14,16,21H,4-6,9-10,12H2,1-3H3", "smiles": "CCCOC1CC(CC)C(=C(NCc2ccc(Cl)nc2)N1CC)[N+](=O)[O-]"}, {"compound_id": 3216730, "pref_name": "2,2-BIS(4-HYDROXY-3-ISOPROPYLPHENYL)PROPANE", "inchikey": "IJWIRZQYWANBMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O2/c1-13(2)17-11-15(7-9-19(17)22)21(5,6)16-8-10-20(23)18(12-16)14(3)4/h7-14,22-23H,1-6H3", "smiles": "CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C"}, {"compound_id": 3458397, "pref_name": "(E)-N'-(3,4-DIMETHOXYBENZYLIDENE)-2-(2-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)THIAZOL-4-YL)ACETOHYDRAZIDE", "inchikey": "APRFGTXUHHGVIV-KPGMTVGESA-N", "inchi": "InChI=1S/C29H27F2N5O3S/c1-38-25-12-11-18(13-26(25)39-2)16-32-34-27(37)14-20-17-40-29(33-20)36-24(28-21(30)9-6-10-22(28)31)15-23(35-36)19-7-4-3-5-8-19/h3-13,16,20,24H,14-15,17H2,1-2H3,(H,34,37)/b32-16+", "smiles": "COc1ccc(\\C=N\\NC(=O)CC2CSC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5)cc1OC"}, {"compound_id": 3451944, "pref_name": "2-{N,N-BIS(2'-CHLOROETHYL)}AMINOACETAMIDO-5-NITROBENZOPHENONE", "inchikey": "OPPMQWRRGYJXKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19Cl2N3O4/c20-8-10-23(11-9-21)13-18(25)22-17-7-6-15(24(27)28)12-16(17)19(26)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,25)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)CN(CCCl)CCCl)c(c1)C(=O)c2ccccc2"}, {"compound_id": 3439423, "pref_name": "N-[5-(4-CHLORO-BENZYLIDENE)-2-(4-FLUORO-PHENYL)-4-OXOTHIAZOLIDIN-3-YL]-BIPHENYL-4-CARBOXYLIC ACID AMIDE", "inchikey": "FNXTZUFERGVMHV-ITYLOYPMSA-N", "inchi": "InChI=1S/C29H20ClFN2O2S/c30-24-14-6-19(7-15-24)18-26-28(35)33(29(36-26)23-12-16-25(31)17-13-23)32-27(34)22-10-8-21(9-11-22)20-4-2-1-3-5-20/h1-18,29H,(H,32,34)/b26-18-", "smiles": "Fc1ccc(cc1)C2S\\C(=C/c3ccc(Cl)cc3)\\C(=O)N2NC(=O)c4ccc(cc4)c5ccccc5"}, {"compound_id": 2123875, "pref_name": "ESKETAMINE HYDROCHLORIDE", "inchikey": "VCMGMSHEPQENPE-ZOWNYOTGSA-N", "inchi": "InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/t13-;/m0./s1", "smiles": "CN[C@]1(c2ccccc2Cl)CCCCC1=O.Cl"}, {"compound_id": 3241333, "pref_name": "6-ETHOXY-7-METHOXY-2-METHYL-1H-BENZ(DE)ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "HJFUELYSJZDVSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO4/c1-4-21-12-8-6-10-13-9(15(18)17(2)16(10)19)5-7-11(20-3)14(12)13/h5-8H,4H2,1-3H3", "smiles": "CCOc1ccc2c(=O)n(C)c(=O)c3c2c1c(OC)cc3"}, {"compound_id": 3225266, "pref_name": "TRICHLOROPROPANE", "inchikey": "AVGQTJUPLKNPQP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5Cl3/c1-2-3(4,5)6/h2H2,1H3", "smiles": "ClC(Cl)(Cl)CC"}, {"compound_id": 3213353, "pref_name": "NE-100", "inchikey": "YBLIQJGXRLZBCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3", "smiles": "CCCN(CCC)CCc1ccc(c(c1)OCCc1ccccc1)OC"}, {"compound_id": 3440389, "pref_name": "(E)-HEX-2-EN-1-YL ACETATE", "inchikey": "HRHOWZHRCRZVCU-AATRIKPKSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+", "smiles": "CCC\\C=C\\COC(=O)C"}, {"compound_id": 3457055, "pref_name": "6-(ISOPENTYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "MHVOCOHUEXUYEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3S2/c1-9(2)7-8-16-11-6-4-5-10(12-11)15-17(3,13)14/h4-6,9H,7-8H2,1-3H3", "smiles": "CC(C)CCSc1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 2323885, "pref_name": "TAURODEOXYCHOLIC ACID", "inchikey": "AWDRATDZQPNJFN-VAYUFCLWSA-N", "inchi": "InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1", "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3222964, "pref_name": "7,7A-DIHYDRO-6-HYDROXYCYCLOPENTA[B]PYRAN-2(6H)-ONE (ILEXLACTONE)", "inchikey": "OILJPEOTAOIWTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c9-6-3-5-1-2-8(10)11-7(5)4-6/h1-3,6-7,9H,4H2", "smiles": "C1C(C=C2C1OC(=O)C=C2)O"}, {"compound_id": 3431422, "pref_name": "6-(3,4-DIFLUOROPHENYL)-4-(4-METHOXYBENZYL)-2-(2-MORPHOLINOETHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "GGSBSGUIWFYXMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27F2N5O3/c1-36-20-5-2-18(3-6-20)17-34-26-24(9-8-23(32-26)19-4-7-21(28)22(29)16-19)31-25(27(34)35)30-10-11-33-12-14-37-15-13-33/h2-9,16H,10-15,17H2,1H3,(H,30,31)", "smiles": "COc1ccc(CN2C(=O)C(=Nc3ccc(nc23)c4ccc(F)c(F)c4)NCCN5CCOCC5)cc1"}, {"compound_id": 2318598, "pref_name": "DEANOL ACEGLUMATE", "inchikey": "WKAVKKUXZAWHDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO5.C4H11NO/c1-4(9)8-5(7(12)13)2-3-6(10)11;1-5(2)3-4-6/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13);6H,3-4H2,1-2H3", "smiles": "CC(=O)NC(CCC(=O)O)C(=O)O.CN(C)CCO"}, {"compound_id": 3221657, "pref_name": "2,2'-METHYLENEBIS(6-TERT-BUTYL-3,4-XYLENOL)", "inchikey": "CVWCOXJKYNCOJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36O2/c1-14-11-20(24(5,6)7)22(26)18(16(14)3)13-19-17(4)15(2)12-21(23(19)27)25(8,9)10/h11-12,26-27H,13H2,1-10H3", "smiles": "Cc1cc(c(O)c(Cc2c(C)c(C)cc(c2O)C(C)(C)C)c1C)C(C)(C)C"}, {"compound_id": 3196223, "pref_name": "2-(PYRIDIN-3-YL)-1H-BENZIMIDAZOLE", "inchikey": "BOUOQESVDURNSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)", "smiles": "c1ccc2[nH]c(nc2c1)-c1cccnc1"}, {"compound_id": 3248428, "pref_name": "3,4,5-TRIMETHOXYAMPHETAMINE", "inchikey": "WGTASENVNYJZBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3", "smiles": "CC(CC1=CC(=C(C(=C1)OC)OC)OC)N"}, {"compound_id": 3443453, "pref_name": "3-[2-{3-OXO-4-[(3-PHENYLPROPYL)THIO]BUTYL}-4-(2-PHENYLETHYL)-1,3-THIAZOL-5-YL]PROPANAMIDE", "inchikey": "KFDFCLZYXVBFKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32N2O2S2/c28-26(31)17-16-25-24(15-13-22-10-5-2-6-11-22)29-27(33-25)18-14-23(30)20-32-19-7-12-21-8-3-1-4-9-21/h1-6,8-11H,7,12-20H2,(H2,28,31)", "smiles": "NC(=O)CCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc3ccccc3"}, {"compound_id": 3439175, "pref_name": "4-(4-(2-(1H-TETRAZOL-5-YL)BENZAMIDO)BENZYL)-N-BENZYL-5-BUTYL-N-METHYL-4H-1,2,4-TRIAZOLE-3-CARBOXAMIDE", "inchikey": "PPRPPVPBGZGKAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H31N9O2/c1-3-4-14-26-32-35-28(30(41)38(2)19-21-10-6-5-7-11-21)39(26)20-22-15-17-23(18-16-22)31-29(40)25-13-9-8-12-24(25)27-33-36-37-34-27/h5-13,15-18H,3-4,14,19-20H2,1-2H3,(H,31,40)(H,33,34,36,37)", "smiles": "CCCCc1nnc(C(=O)N(C)Cc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3215359, "pref_name": "ETHYL 3-ACETOXY-2-METHYLBUTYRATE", "inchikey": "KYWLAHNPWLJLDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-5-12-9(11)6(2)7(3)13-8(4)10/h6-7H,5H2,1-4H3", "smiles": "CCOC(=O)C(C)C(C)OC(=O)C"}, {"compound_id": 3432296, "pref_name": "3-((4-BROMOPHENYLAMINO)METHYL)-4-PHENYL-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "ONBUHCKZDBBROT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12BrN3O2/c16-12-6-8-13(9-7-12)17-10-14-15(18-21-19(14)20)11-4-2-1-3-5-11/h1-9,17H,10H2", "smiles": "[O-][n+]1onc(c2ccccc2)c1CNc3ccc(Br)cc3"}, {"compound_id": 3250570, "pref_name": "3-HYDROXY-2,2-DIMETHYLPROPYL 3-HYDROXY-2,2-DIMETHYLPROPANOATE", "inchikey": "SZCWBURCISJFEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3", "smiles": "CC(C)(CO)COC(=O)C(C)(C)CO"}, {"compound_id": 3242171, "pref_name": "2-ISOPROPYLCYCLOHEXAN-1-ONE", "inchikey": "SDJUYPUXVFDUFF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-7(2)8-5-3-4-6-9(8)10/h7-8H,3-6H2,1-2H3", "smiles": "O=C1CCCCC1C(C)C"}, {"compound_id": 3258256, "pref_name": "AMMONIUM 2-(NONYLPHENOXY)ETHYL SULPHATE", "inchikey": "QNYKCQMJRGWFMX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H28O5S.H3N/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)21-14-15-22-23(18,19)20;/h9-10,12-13H,2-8,11,14-15H2,1H3,(H,18,19,20);1H3", "smiles": "[NH4+].CCCCCCCCCc1ccccc1OCCOS(=O)(=O)[O-]"}, {"compound_id": 3205707, "pref_name": "1-CYCLOPENTENE-1-ACETIC ACID, 3-OXO-2-PENTYL-, METHYL ESTER", "inchikey": "GJYFXPRHTPSOMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h3-9H2,1-2H3", "smiles": "CCCCCC1=C(CC(=O)OC)CCC1=O"}, {"compound_id": 3457192, "pref_name": "(E/Z)-3-(1-PHENYL-1-PENTENYL)PYRIDINE", "inchikey": "SPNHQIZNFRHUOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N/c1-2-3-11-16(14-8-5-4-6-9-14)15-10-7-12-17-13-15/h4-13H,2-3H2,1H3", "smiles": "CCC\\C=C(/c1ccccc1)\\c2cccnc2"}, {"compound_id": 2318641, "pref_name": "S-777469", "inchikey": "JIYXOJFSPOFZPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27FN2O4/c1-3-19-15(2)13-18(20(27)25-23(22(29)30)11-5-4-6-12-23)21(28)26(19)14-16-7-9-17(24)10-8-16/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,29,30)", "smiles": "CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1"}, {"compound_id": 3458582, "pref_name": "1-(2-HYDROXYETHOXY)-5-METHYL-6-(2-NITROPHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "NGHQXYCXVSRXGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O6S/c1-8-11(18)14-13(19)15(22-7-6-17)12(8)23-10-5-3-2-4-9(10)16(20)21/h2-5,17H,6-7H2,1H3,(H,14,18,19)", "smiles": "CC1=C(Sc2ccccc2[N+](=O)[O-])N(OCCO)C(=O)NC1=O"}, {"compound_id": 3428554, "pref_name": "7-BENZYL-4,4-DIOXO-5-PYRIDIN-2-YLMETHYL-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "HRKQCTZCVDXZKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O3S2/c22-18-20(10-14-6-2-1-3-7-14)16-12-25-13-17(16)26(23,24)21(18)11-15-8-4-5-9-19-15/h1-9,12-13H,10-11H2", "smiles": "O=C1N(Cc2ccccc2)c3cscc3S(=O)(=O)N1Cc4ccccn4"}, {"compound_id": 3455243, "pref_name": "3-MESITYL-4-METHOXY-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "FJHUUVJFRXNNNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O3/c1-11-9-12(2)14(13(3)10-11)15-16(20-4)18(21-17(15)19)7-5-6-8-18/h9-10H,5-8H2,1-4H3", "smiles": "COC1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C"}, {"compound_id": 3257967, "pref_name": "DIHEXADECYL (R(R*,R*))-TARTRATE", "inchikey": "XBFGJARWBHKWFU-KKLWWLSJSA-N", "inchi": "InChI=1S/C36H70O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-35(39)33(37)34(38)36(40)42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3/t33-,34-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCCCCCC"}, {"compound_id": 2125976, "pref_name": "BEZAFIBRATE", "inchikey": "IIBYAHWJQTYFKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)", "smiles": "CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O"}, {"compound_id": 3240891, "pref_name": "3-METHYL-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)BUTAN-2-ONE", "inchikey": "SYLQLBRNBHRVCR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,11,13H,6,8-9H2,1-5H3", "smiles": "O=C(C)C(C)CC1C(=CCCC1(C)C)C"}, {"compound_id": 3200216, "pref_name": "2-METHOXY-4-(4-METHYL-1,3-DIOXOLAN-2-YL)PHENOL", "inchikey": "RFGCVZIIIHRESZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O4/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2/h3-5,7,11-12H,6H2,1-2H3", "smiles": "OC1=CC=C(C=C1OC)C2OCC(O2)C"}, {"compound_id": 3229260, "pref_name": "2,6-BIS((2-HYDROXY-5-METHYL-3- NONYLPHENYL)METHYL)-4-METHYLPHENOL", "inchikey": "VLBZQNHLWMFCEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H60O3/c1-6-8-10-12-14-16-18-20-33-22-30(3)24-35(39(33)42)28-37-26-32(5)27-38(41(37)44)29-36-25-31(4)23-34(40(36)43)21-19-17-15-13-11-9-7-2/h22-27,42-44H,6-21,28-29H2,1-5H3", "smiles": "CCCCCCCCCC1=CC(C)=CC(CC2=CC(C)=CC(CC3=CC(C)=CC(CCCCCCCCC)=C3O)=C2O)=C1O"}, {"compound_id": 3200437, "pref_name": "BENZAMIDE, N-(4-AMINO-5-METHOXY-2-METHYLPHENYL)-", "inchikey": "VENDXQNWODZJGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O2/c1-10-8-12(16)14(19-2)9-13(10)17-15(18)11-6-4-3-5-7-11/h3-9H,16H2,1-2H3,(H,17,18)", "smiles": "COc1c(N)cc(C)c(NC(=O)c2ccccc2)c1"}, {"compound_id": 3439589, "pref_name": "2,7-DIPHENYL-5-(TRIFLUOROMETHYL)-1,8-NAPHTHYRIDIN-4-AMINE", "inchikey": "NCHHYUFHLPRUAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14F3N3/c22-21(23,24)15-11-17(13-7-3-1-4-8-13)26-20-19(15)16(25)12-18(27-20)14-9-5-2-6-10-14/h1-12H,(H2,25,26,27)", "smiles": "Nc1cc(nc2nc(cc(c12)C(F)(F)F)c3ccccc3)c4ccccc4"}, {"compound_id": 3249205, "pref_name": "(3\u00df,6Z)-9,10-SECOCHOLESTA-5(10),6,8-TRIEN-3-OL", "inchikey": "YUGCAAVRZWBXEQ-RWDMXNMGSA-N", "inchi": "InChI=1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3", "smiles": "OC1CC(C=CC2=CCCC3(C)C2CCC3C(C)CCCC(C)C)=C(C)CC1"}, {"compound_id": 3434488, "pref_name": "O,O'-DIETHYLPHENYL[3-((S)-1-PHENYLETHYL)THIOUREIDO]METHYLPHOSPHONATE", "inchikey": "KSMZKXCHQBRXMD-UCFFOFKASA-N", "inchi": "InChI=1S/C20H27N2O3PS/c1-4-24-26(23,25-5-2)19(18-14-10-7-11-15-18)22-20(27)21-16(3)17-12-8-6-9-13-17/h6-16,19H,4-5H2,1-3H3,(H2,21,22,27)/t16-,19?/m0/s1", "smiles": "CCOP(=O)(OCC)C(NC(=S)N[C@@H](C)c1ccccc1)c2ccccc2"}, {"compound_id": 3123001, "pref_name": "ECLITASERTIB", "inchikey": "XUZICJHIIJCKQQ-ZDUSSCGKSA-N", "inchi": "InChI=1S/C19H18N6O3/c1-25-17-14(8-5-9-20-17)28-11-13(19(25)27)21-18(26)16-22-15(23-24-16)10-12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,21,26)(H,22,23,24)/t13-/m0/s1", "smiles": "CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2cccnc21"}, {"compound_id": 3440507, "pref_name": "(4-CHLOROPHENYL)(CYCLOPROPYL)METHANONE", "inchikey": "OPSFCTBBDIDFJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2", "smiles": "Clc1ccc(cc1)C(=O)C2CC2"}, {"compound_id": 3230148, "pref_name": "NESIRITIDE", "inchikey": "HPNRHPKXQZSDFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C143H244N50O42S4/c1-13-76(10)112-137(232)189-99(68-199)131(226)188-98(67-198)130(225)187-97(66-197)129(224)186-96(65-196)117(212)166-59-105(202)169-90(52-72(2)3)114(209)163-61-107(204)171-100(132(227)177-83(32-19-22-44-146)124(219)190-111(75(8)9)136(231)184-91(53-73(4)5)127(222)175-84(34-24-46-159-141(151)152)121(216)174-85(35-25-47-160-142(153)154)122(217)185-94(139(234)235)55-78-57-157-71-167-78)69-238-239-70-101(172-108(205)62-165-116(211)95(64-195)170-106(203)60-162-113(208)87(38-39-103(148)200)181-135(230)110(74(6)7)191-126(221)89(41-51-237-12)179-120(215)82(31-18-21-43-145)180-134(229)102-37-27-49-193(102)138(233)79(147)63-194)133(228)182-92(54-77-28-15-14-16-29-77)115(210)164-58-104(201)168-80(33-23-45-158-140(149)150)118(213)173-81(30-17-20-42-144)119(214)178-88(40-50-236-11)123(218)183-93(56-109(206)207)128(223)176-86(125(220)192-112)36-26-48-161-143(155)156/h14-16,28-29,57,71-76,79-102,110-112,194-199H,13,17-27,30-56,58-70,144-147H2,1-12H3,(H2,148,200)(H,157,167)(H,162,208)(H,163,209)(H,164,210)(H,165,211)(H,166,212)(H,168,201)(H,169,202)(H,170,203)(H,171,204)(H,172,205)(H,173,213)(H,174,216)(H,175,222)(H,176,223)(H,177,227)(H,178,214)(H,179,215)(H,180,229)(H,181,230)(H,182,228)(H,183,218)(H,184,231)(H,185,217)(H,186,224)(H,187,225)(H,188,226)(H,189,232)(H,190,219)(H,191,221)(H,192,220)(H,206,207)(H,234,235)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161)/t76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,110-,111-,112-/m0/s1", 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"CCC(=O)C1(C)C(=O)c2c(OC(=O)C)c(C)ccc12"}, {"compound_id": 3236908, "pref_name": "N\u00b3,N\u00b3,N\u00b2\u2070,N\u00b2\u2070,4,4,14-HEPTAMETHYL-9,19-CYCLOPREGNANE-3,20-DIAMINE (CYCLOPROTOBUXINE A)", "inchikey": "RJNWIZNQHVCLDL-ZHOLFIPRSA-N", "inchi": "InChI=1S/C28H50N2/c1-19(29(6)7)20-12-14-26(5)22-11-10-21-24(2,3)23(30(8)9)13-15-27(21)18-28(22,27)17-16-25(20,26)4/h19-23H,10-18H2,1-9H3/t19-,20+,21-,22-,23-,25+,26?,27+,28?/m0/s1", "smiles": "C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)N(C)C)C)C)N(C)C"}, {"compound_id": 3250130, "pref_name": "2-ETHYLHEXYL 2-([1,1'-BIPHENYL]-4-YLCARBONYL)BENZOATE", "inchikey": "TWAOKHHZKFMFMD-UHFFFAOYSA-N", "inchi": "InChI=1/C28H30O3/c1-3-5-11-21(4-2)20-31-28(30)26-15-10-9-14-25(26)27(29)24-18-16-23(17-19-24)22-12-7-6-8-13-22/h6-10,12-19,21H,3-5,11,20H2,1-2H3", "smiles": "O=C(OCC(CC)CCCC)C=1C=CC=CC1C(=O)C=2C=CC(=CC2)C=3C=CC=CC3"}, {"compound_id": 3226130, "pref_name": "BENZOIC ACID, 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"CCC(CC)Nc1c(cc2C(C)CCCc2c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3451566, "pref_name": "(Z)-3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-[(PYRIDIN-2-YL)METHYLENE]-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "IEYAUOCWCAQSLN-ZROIWOOFSA-N", "inchi": "InChI=1S/C17H12N4OS2/c22-16-14(9-18-11-5-1-2-6-11)24-17(23)21(16)10-15-19-12-7-3-4-8-13(12)20-15/h1-9H,10H2,(H,19,20)/b14-9-", "smiles": "O=C1N(Cc2nc3ccccc3[nH]2)C(=S)S/C/1=C\\N=C4C=CC=C4"}, {"compound_id": 3224780, "pref_name": "4-OCTADECYLMORPHOLINE", "inchikey": "GSMSOLOCRKCJMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24-22-20-23/h2-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCN1CCOCC1"}, {"compound_id": 3455086, "pref_name": "2-((4-CHLOROPHENOXY)METHYL)-1-METHYL-1H-BENZO[D]IMIDAZOLE", "inchikey": "ABJYYBOWTGCYSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2O/c1-18-14-5-3-2-4-13(14)17-15(18)10-19-12-8-6-11(16)7-9-12/h2-9H,10H2,1H3", "smiles": "Cn1c(COc2ccc(Cl)cc2)nc3ccccc13"}, {"compound_id": 3444561, "pref_name": "3-BENZOYL-7-PHENYL-7,8-DIHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "WXATTZGHVLANOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17NO3/c24-20-12-16(14-7-3-1-4-8-14)11-19-17(20)13-18(22(26)23-19)21(25)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2,(H,23,26)", "smiles": "O=C(C1=CC2=C(CC(CC2=O)c3ccccc3)NC1=O)c4ccccc4"}, {"compound_id": 3247012, "pref_name": "1,4-DIOXAN-2-ONE", "inchikey": "VPVXHAANQNHFSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O3/c5-4-3-6-1-2-7-4/h1-3H2", "smiles": "O=C1COCCO1"}, {"compound_id": 3248779, "pref_name": "ISOAMYL LEVULINATE", "inchikey": "NYIALINCMIXBSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c1-8(2)6-7-13-10(12)5-4-9(3)11/h8H,4-7H2,1-3H3", "smiles": "CC(C)CCOC(=O)CCC(=O)C"}, {"compound_id": 3450647, "pref_name": "PENITREM C", "inchikey": "BVVRIERIEDMORG-UWOVGSIKSA-N", "inchi": 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{"compound_id": 3209711, "pref_name": "4-BROMO-2-(ETHYLSULPHONYL)-5-METHOXYANILINE", "inchikey": "BNDGMKXNZXKLJR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12BrNO3S/c1-3-15(12,13)9-4-6(10)8(14-2)5-7(9)11/h4-5H,3,11H2,1-2H3", "smiles": "O=S(=O)(C1=CC(Br)=C(OC)C=C1N)CC"}, {"compound_id": 3448858, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-PHENOXYACETATE", "inchikey": "HZANRKFQHVHYPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17O6P/c1-10(19(14,15-2)16-3)18-12(13)9-17-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1ccccc1"}, {"compound_id": 2125342, "pref_name": "SUPROFEN", "inchikey": "MDKGKXOCJGEUJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)", "smiles": "CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1"}, {"compound_id": 3206641, "pref_name": "5-[(4-AMINOCYCLOHEXYL)METHYL]-2-METHYLCYCLOHEXYLAMINE", "inchikey": "JSAXUWVOLFGFJS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28N2/c1-10-2-3-12(9-14(10)16)8-11-4-6-13(15)7-5-11/h10-14H,2-9,15-16H2,1H3", "smiles": "NC1CCC(CC1)CC2CCC(C)C(N)C2"}, {"compound_id": 3214759, "pref_name": "MOLYBDENUM CARBIDE", "inchikey": "JAGQSESDQXCFCH-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4.2Mo/h1H4;;", "smiles": "C.[Mo].[Mo]"}, {"compound_id": 3452191, "pref_name": "4-[4-(1-ACETYL-5-PHENYL-4,5-DIHYDRO-1HPYRAZOL-3-YL)-PHENYLAMINO]-CHROMEN-2-ONE", "inchikey": "NCJZYQXUIOWIRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N3O3/c1-17(30)29-24(19-7-3-2-4-8-19)15-22(28-29)18-11-13-20(14-12-18)27-23-16-26(31)32-25-10-6-5-9-21(23)25/h2-14,16,24,27H,15H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccccc2)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3438115, "pref_name": "N'-(4-HYDROXYBENZYLIDENE)STEAROHYDRAZIDE", "inchikey": "PRKUVIMZOQLFDL-XTCLZLMSSA-N", "inchi": "InChI=1S/C25H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)27-26-22-23-18-20-24(28)21-19-23/h18-22,28H,2-17H2,1H3,(H,27,29)/b26-22+", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N\\N=C\\c1ccc(O)cc1"}, {"compound_id": 3225033, "pref_name": "SEDAXANE", "inchikey": "XQJQCBDIXRIYRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24)", "smiles": "CN1C=C(C(O)=NC2=CC=CC=C2C2CC2C2CC2)C(=N1)C(F)F"}, {"compound_id": 3222227, "pref_name": "(6R,7R)-7-AMINO-3-ETHENYL-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "GQLGFBRMCCVQLU-SVGQVSJJSA-N", "inchi": "InChI=1S/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/t5-,8-/m1/s1", "smiles": "[NH3+][C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)C=C"}, {"compound_id": 3450082, "pref_name": "5-[[4-(4-FLUOROBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "YMRLRCRBFPKZID-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13FN2O3S/c18-12-5-3-11(4-6-12)16(22)23-13-7-1-10(2-8-13)9-14-15(21)20-17(24)19-14/h1-8,14H,9H2,(H2,19,20,21,24)", "smiles": "Fc1ccc(cc1)C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3440193, "pref_name": "CHLOTRIFMEURON", "inchikey": "OGDKFNDFPQSPOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClF3N2O2/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-10-7-5-9(6-8-10)15(17,18)19/h1-8H,(H2,20,21,22,23)", "smiles": "FC(F)(F)c1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1"}, {"compound_id": 3252102, "pref_name": "N,N,N',N'-TETRAMETHYLPIPERAZINE-1,4-DIETHYLAMINE", "inchikey": "RUPSPYXFXWDVBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28N4/c1-13(2)5-7-15-9-11-16(12-10-15)8-6-14(3)4/h5-12H2,1-4H3", "smiles": "CN(C)CCN1CCN(CCN(C)C)CC1"}, {"compound_id": 3451170, "pref_name": "2-(2-(4-(TRIFLUOROMETHYL)BENZYLIDENE)HYDRAZINYL)-N-(4-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)PHENYL)ACETAMIDE", "inchikey": "CIZNFNCGTYPXKL-IPPBACCNSA-N", "inchi": "InChI=1S/C25H20F3N5O2/c1-16-31-22-5-3-2-4-21(22)24(35)33(16)20-12-10-19(11-13-20)32-23(34)15-30-29-14-17-6-8-18(9-7-17)25(26,27)28/h2-14,30H,15H2,1H3,(H,32,34)/b29-14+", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(NC(=O)CN\\N=C\\c4ccc(cc4)C(F)(F)F)cc3"}, {"compound_id": 3448374, "pref_name": "4-(DIMETHYLAMINO)BUTANE-1,3-DITHIOL OXALATE", "inchikey": "FLQRMDJALDNIJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NS2.C2H2O4/c1-7(2)3-6(4-8)5-9;3-1(4)2(5)6/h6,8-9H,3-5H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CC(CS)CS.OC(=O)C(=O)O"}, {"compound_id": 3439371, "pref_name": "(1-CYCLOHEXYL-BUT-3-ENYL)-(4-MORPHOLIN-4-YL-PHENYL)-AMINE", "inchikey": "MZPYOPPPHZKHLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O/c1-2-6-20(17-7-4-3-5-8-17)21-18-9-11-19(12-10-18)22-13-15-23-16-14-22/h2,9-12,17,20-21H,1,3-8,13-16H2", "smiles": "C=CCC(Nc1ccc(cc1)N2CCOCC2)C3CCCCC3"}, {"compound_id": 3200556, "pref_name": "1-(2,3,3A,4,5,6-HEXAHYDRO-1,1,3-TRIMETHYL-1H-INDEN-5-YL)ETHAN-1-ONE", "inchikey": "WXBXKFWYTYPIGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-9-8-14(3,4)13-6-5-11(10(2)15)7-12(9)13/h6,9,11-12H,5,7-8H2,1-4H3", "smiles": "O=C(C)C1CC=C2C(C1)C(C)CC2(C)C"}, {"compound_id": 3458053, "pref_name": "5-[2-{4-(2,4-DIOXO-1,3-THIAZOLIDIN-3-YL)-METHYL}-BIPHENYL]-1H-TETRAZOLE", "inchikey": "PNYKTCGLJJALBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N5O2S/c23-15-10-25-17(24)22(15)9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)16-18-20-21-19-16/h1-8H,9-10H2,(H,18,19,20,21)", "smiles": "O=C1CSC(=O)N1Cc2ccc(cc2)c3ccccc3c4nnn[nH]4"}, {"compound_id": 3447717, "pref_name": "TERT-BUTYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZOATE", "inchikey": "PRRNXRVPPVYHMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO4/c1-19(2,3)25-18(24)14-10-11(8-9-15(14)20)21-16(22)12-6-4-5-7-13(12)17(21)23/h8-10H,4-7H2,1-3H3", "smiles": "CC(C)(C)OC(=O)c1cc(ccc1Cl)N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 3228740, "pref_name": "ETHYL 3-(4-PYRIDYL)-3-OXOPROPIONATE", "inchikey": "PCJNYGPKMQQCPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3", "smiles": "CCOC(=O)CC(=O)c1ccncc1"}, {"compound_id": 3242877, "pref_name": "TRIS(4-ETHYL-O-TOLYL) PHOSPHATE", "inchikey": "YDQQYNDAEWDGSA-UHFFFAOYSA-N", "inchi": "InChI=1/C27H33O4P/c1-7-22-10-13-25(19(4)16-22)29-32(28,30-26-14-11-23(8-2)17-20(26)5)31-27-15-12-24(9-3)18-21(27)6/h10-18H,7-9H2,1-6H3", "smiles": "O=P(OC1=CC=C(C=C1C)CC)(OC2=CC=C(C=C2C)CC)OC3=CC=C(C=C3C)CC"}, {"compound_id": 3252953, "pref_name": "ACETAMIDE, N-[2-(CYANOMETHYL)PHENYL]-", "inchikey": "JBFOBBGWDSHIHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O/c1-8(13)12-10-5-3-2-4-9(10)6-7-11/h2-5H,6H2,1H3,(H,12,13)", "smiles": "CC(=O)Nc1c(CC#N)cccc1"}, {"compound_id": 3254156, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 1-HYDROXY-6-(OCTADECYLOXY)-", "inchikey": "HZAMBLFVFWGWSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-25-19-21-26-24(23-25)18-20-27(28(26)30)29(31)32/h18-21,23,30H,2-17,22H2,1H3,(H,31,32)", "smiles": "CCCCCCCCCCCCCCCCCCOc1cc2ccc(C(=O)O)c(O)c2cc1"}, {"compound_id": 3432709, "pref_name": "3-(2-CHLORO-7-METHYLQUINOLIN-3-YL)-1-(5-CHLOROTHIOPHEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "LXYBXUZCSMUEJN-SNAWJCMRSA-N", "inchi": "InChI=1S/C17H11Cl2NOS/c1-10-2-3-11-9-12(17(19)20-13(11)8-10)4-5-14(21)15-6-7-16(18)22-15/h2-9H,1H3/b5-4+", "smiles": "Cc1ccc2cc(\\C=C\\C(=O)c3ccc(Cl)s3)c(Cl)nc2c1"}, {"compound_id": 3232023, "pref_name": "3-METHYLHEPTAN-4-OL", "inchikey": "JMRDKKYZLXDPLN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-4-6-8(9)7(3)5-2/h7-9H,4-6H2,1-3H3", "smiles": "OC(CCC)C(C)CC"}, {"compound_id": 3250003, "pref_name": "HEXYL ANISATE", "inchikey": "DUALVGKOWZJXLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O3/c1-3-4-5-6-11-17-14(15)12-7-9-13(16-2)10-8-12/h7-10H,3-6,11H2,1-2H3", "smiles": "CCCCCCOC(=O)c1ccc(OC)cc1"}, {"compound_id": 3252931, "pref_name": "6-BROMO-2-NAPHTHYL \u00df-D-GLUCOPYRANOSIDURONIC ACID", "inchikey": "TYDGGWYIJKMLEO-JHZZJYKESA-N", "inchi": "InChI=1/C16H15BrO7/c17-9-3-1-8-6-10(4-2-7(8)5-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16,18-20H,(H,21,22)", "smiles": "O=C(O)C1OC(OC2=CC=C3C=C(Br)C=CC3=C2)C(O)C(O)C1O"}, {"compound_id": 3221169, "pref_name": "4,8-DIMETHYL-4,9-DECADIEN-1-OL", "inchikey": "PSFAZLXAAWYFEH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,11,13H,1,5-7,9-10H2,2-3H3", "smiles": "OCCCC(=CCCC(C=C)C)C"}, {"compound_id": 3444637, "pref_name": "3,3'-(9,9'-(1,3-PHENYLENE)BIS(3,3,6,6-TETRAMETHYL-1,8-DIOXO-1,2,3,4,5,6,7,8-OCTAHYDROACRIDINE-10,9(9H)-DIYL))DIBENZOIC ACID", "inchikey": "MAQOEJHIYAFEMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H56N2O8/c1-51(2)21-35-45(39(57)25-51)43(46-36(22-52(3,4)26-40(46)58)55(35)33-16-10-14-31(19-33)49(61)62)29-12-9-13-30(18-29)44-47-37(23-53(5,6)27-41(47)59)56(34-17-11-15-32(20-34)50(63)64)38-24-54(7,8)28-42(60)48(38)44/h9-20,43-44H,21-28H2,1-8H3,(H,61,62)(H,63,64)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C3=C(C2c4cccc(c4)C5C6=C(CC(C)(C)CC6=O)N(C7=C5C(=O)CC(C)(C)C7)c8cccc(c8)C(=O)O)C(=O)CC(C)(C)C3)c9cccc(c9)C(=O)O"}, {"compound_id": 3252083, "pref_name": "2-ANTHRACENESULFONIC ACID, 4,8-DIAMINO-9,10-DIHYDRO-1,5-DIHYDROXY-7-(4-METHOXYPHENYL)-9,10-DIOXO-", "inchikey": "BOGQWONBGYJLTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O8S/c1-31-9-4-2-8(3-5-9)10-6-12(24)15-16(18(10)23)21(27)17-14(20(15)26)11(22)7-13(19(17)25)32(28,29)30/h2-7,24-25H,22-23H2,1H3,(H,28,29,30)", "smiles": "COc1ccc(cc1)c1c(N)c2c(c(O)c1)C(=O)c1c(c(O)c(cc1N)S(=O)(=O)O)C2=O"}, {"compound_id": 3460053, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N,N-DIETHYL-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "GNWBLLYJQXKPIP-ZOGIJGBBSA-N", "inchi": "InChI=1S/C24H40N2O2/c1-6-26(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(27)25(20)5)18(16)12-14-23(17,19)3/h16-20H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,23-,24+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3460096, "pref_name": "2-METHYL-5-NITRO-1-(2-(1-PHENYL-2-(THIOPHEN-2-YL)ETHOXY)ETHYL)-1H-IMIDAZOLE", "inchikey": "UZBLQVFRPBBGJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3S/c1-14-19-13-18(21(22)23)20(14)9-10-24-17(12-16-8-5-11-25-16)15-6-3-2-4-7-15/h2-8,11,13,17H,9-10,12H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CCOC(Cc2cccs2)c3ccccc3"}, {"compound_id": 3235124, "pref_name": "ACETIC ACID, 2-NITROPHENYL ESTER", "inchikey": "MRCKRGSNLOHYRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3", "smiles": "CC(=O)Oc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3226848, "pref_name": "HEXAMETHYLMELAMINE", "inchikey": "UUVWYPNAQBNQJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3", "smiles": "CN(C)c1nc(nc(n1)N(C)C)N(C)C"}, {"compound_id": 3437137, "pref_name": "N-(4-FLUOROPHENYL)-3-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)PROPANAMIDE", "inchikey": "WLHPRDTWOAGDJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FN4O2S/c17-12-3-5-13(6-4-12)19-14(22)7-9-24-16-21-20-15(23-16)11-2-1-8-18-10-11/h1-6,8,10H,7,9H2,(H,19,22)", "smiles": "Fc1ccc(NC(=O)CCSc2oc(nn2)c3cccnc3)cc1"}, {"compound_id": 3207938, "pref_name": "4-NITROPHENETHYL-GLUTATHIONE", "inchikey": "FWZNSHPWXZCIRD-KBPBESRZSA-N", "inchi": "InChI=1S/C18H24N4O8S/c19-13(18(27)28)5-6-15(23)21-14(17(26)20-9-16(24)25)10-31-8-7-11-1-3-12(4-2-11)22(29)30/h1-4,13-14H,5-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t13-,14-/m0/s1", "smiles": "c1cc(ccc1CCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)N(=O)=O"}, {"compound_id": 3207452, "pref_name": "PENTACHLOROPHENOL", "inchikey": "IZUPBVBPLAPZRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H", "smiles": "Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3193052, "pref_name": "ASPARTIC ACID, N-(1,2-DICARBOXYETHYL)-, SODIUM SALT (1:4)", "inchikey": "GYBINGQBXROMRS-UHFFFAOYSA-J", "inchi": "InChI=1/C8H11NO8.4Na/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13;;;;/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CC(NC(CC([O-])=O)C([O-])=O)C([O-])=O"}, {"compound_id": 3260975, "pref_name": "PENTAMETHONIUM BROMIDE", "inchikey": "GJVFBWCTGUSGDD-UHFFFAOYSA-L", "inchi": "InChI=1/C11H28N2.2BrH/c1-12(2,3)10-8-7-9-11-13(4,5)6;;/h7-11H2,1-6H3;2*1H/q+2;;/p-2", "smiles": "[Br-].[Br-].C[N+](C)(C)CCCCC[N+](C)(C)C"}, {"compound_id": 2131069, "pref_name": "SERTRALINE", "inchikey": "VGKDLMBJGBXTGI-SJCJKPOMSA-N", "inchi": "InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1", "smiles": "CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21"}, {"compound_id": 3242287, "pref_name": "8-HYDROXY-7-IODOQUINOLINESULPHONIC ACID", "inchikey": "FZTIYEMFMFVAMK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6INO4S/c10-6-3-1-5-2-4-7(16(13,14)15)11-8(5)9(6)12/h1-4,12H,(H,13,14,15)", "smiles": "O=S(=O)(O)C=1N=C2C(C=CC(I)=C2O)=CC1"}, {"compound_id": 3250107, "pref_name": "4'-BUTYL[1,1'-BI(CYCLOHEXANE)]-4-CARBOXYLIC ACID", "inchikey": "XYKCCZSKCZRZST-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H30O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h13-16H,2-12H2,1H3,(H,18,19)/t13-,14-,15-,16-", "smiles": "CCCCC1CCC(CC1)C1CCC(CC1)C(O)=O"}, {"compound_id": 3243744, "pref_name": "2-(2-(4-ISOPROPYLPHENYL)ETHYL)PYRIDINE", "inchikey": "XENMERBMHPXJGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N/c1-13(2)15-9-6-14(7-10-15)8-11-16-5-3-4-12-17-16/h3-7,9-10,12-13H,8,11H2,1-2H3", "smiles": "CC(C)c1ccc(CCc2ncccc2)cc1"}, {"compound_id": 3432170, "pref_name": "ACETOCHLOR", "inchikey": "VTNQPKFIQCLBDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3", "smiles": "CCOCN(C(=O)CCl)c1c(C)cccc1CC"}, {"compound_id": 3204704, "pref_name": "PHENYL SULFOXIDE", "inchikey": "JJHHIJFTHRNPIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "O=S(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3453424, "pref_name": "3-(2,4-DICHLOROPHENYL)-N-ISOBUTYLACRYLAMIDE", "inchikey": "STSPBUWNDUQZOE-GQCTYLIASA-N", "inchi": "InChI=1S/C13H15Cl2NO/c1-9(2)8-16-13(17)6-4-10-3-5-11(14)7-12(10)15/h3-7,9H,8H2,1-2H3,(H,16,17)/b6-4+", "smiles": "CC(C)CNC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3249074, "pref_name": "BETA-OBSCURINE", "inchikey": "SIQKNJDHWYZFFT-HPTBWKMGSA-N", "inchi": "InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12-,13-,17-/m1/s1", "smiles": "C[C@@H]1C[C@@H]2CC3=C(C=CC(=O)N3)[C@]3(C1)[C@@H]2CCCN3C"}, {"compound_id": 3246244, "pref_name": "BENZENETHIOL, 3-CHLORO-", "inchikey": "CQJDYPZUDYXHLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H", "smiles": "Sc1cccc(Cl)c1"}, {"compound_id": 3242537, "pref_name": "5-HYDROXY-11-METHYL-2-(PROP-1-EN-2-YL)-1,11-DIHYDROFURO[2,3-C]ACRIDIN-6(2H)-ONE", "inchikey": "FHAGACMCMQYSNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO3/c1-10(2)15-8-12-16(23-15)9-14(21)17-18(12)20(3)13-7-5-4-6-11(13)19(17)22/h4-7,9,15,21H,1,8H2,2-3H3", "smiles": "CC(=C)C1CC2=C3C(=C(C=C2O1)O)C(=O)C4=CC=CC=C4N3C"}, {"compound_id": 3220807, "pref_name": "2,5-DI(1-NAPHTHYL)-1,3,4-OXADIAZOLE", "inchikey": "MUNFOTHAFHGRIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14N2O/c1-3-11-17-15(7-1)9-5-13-19(17)21-23-24-22(25-21)20-14-6-10-16-8-2-4-12-18(16)20/h1-14H", "smiles": "o1c(nnc1c1c2ccccc2ccc1)c1c2ccccc2ccc1"}, {"compound_id": 3257229, "pref_name": "2-ETHYL-1-PROPYL-1,3-PROPANEDIYL DIACRYLATE", "inchikey": "IWUXTVVCZZSKON-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O4/c1-5-9-12(18-14(16)8-4)11(6-2)10-17-13(15)7-3/h7-8,11-12H,3-6,9-10H2,1-2H3", "smiles": "O=C(OCC(CC)C(OC(=O)C=C)CCC)C=C"}, {"compound_id": 3252141, "pref_name": "PROPANOIC ACID, 3-BROMO-2-OXO-, ETHYL ESTER", "inchikey": "VICYTAYPKBLQFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7BrO3/c1-2-9-5(8)4(7)3-6/h2-3H2,1H3", "smiles": "CCOC(=O)C(=O)CBr"}, {"compound_id": 3243715, "pref_name": "2-AMINOPYRAZINE", "inchikey": "XFTQRUTUGRCSGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3/c5-4-3-6-1-2-7-4/h1-3H,(H2,5,7)", "smiles": "NC1=NC=CN=C1"}, {"compound_id": 3195225, "pref_name": "GLYCOL DIPIVALATE", "inchikey": "CECHHHFZXNTPMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-11(2,3)9(13)15-7-8-16-10(14)12(4,5)6/h7-8H2,1-6H3", "smiles": "CC(C)(C)C(=O)OCCOC(=O)C(C)(C)C"}, {"compound_id": 3215402, "pref_name": "FLUPIMAZINE", "inchikey": "XHNPXDMSCKEWJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27F3N2O2S/c24-23(25,26)17-6-7-22-20(16-17)28(19-4-1-2-5-21(19)31-22)11-3-10-27-12-8-18(9-13-27)30-15-14-29/h1-2,4-7,16,18,29H,3,8-15H2", "smiles": "OCCOC1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1"}, {"compound_id": 3234716, "pref_name": "DINOTERB", "inchikey": "IIPZYDQGBIWLBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3", "smiles": "CC(C)(C)c1cc(cc(c1O)N(=O)=O)N(=O)=O"}, {"compound_id": 3204567, "pref_name": "[S-(R*,R*)]-2,3-BIS(BENZOYLOXY)SUCCINIC ACID", "inchikey": "YONLFQNRGZXBBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)", "smiles": "OC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c2ccccc2)C(O)=O"}, {"compound_id": 2322261, "pref_name": "BIRABRESIB", "inchikey": "GNMUEVRJHCWKTO-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1", "smiles": "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2"}, {"compound_id": 3240984, "pref_name": "N-DOCOSYL-D-GLUCONAMIDE", "inchikey": "DIYMKGLGMAHQBL-JVYGEBFASA-N", "inchi": "InChI=1/C28H57NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-28(35)27(34)26(33)25(32)24(31)23-30/h24-27,30-34H,2-23H2,1H3,(H,29,35)", "smiles": "O=C(NCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3434588, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL ETHYL CARBONATE", "inchikey": "WIDQRWZJKUQWOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO5/c1-4-25-19(24)26-17-16(15-11-12(2)5-6-13(15)3)18(23)21-20(17)9-7-14(22)8-10-20/h5-6,11H,4,7-10H2,1-3H3,(H,21,23)", "smiles": "CCOC(=O)OC1=C(C(=O)NC12CCC(=O)CC2)c3cc(C)ccc3C"}, {"compound_id": 3237289, "pref_name": "NA-(L-A-GLUTAMYL)-L-\u00df-ASPARAGINE", "inchikey": "TUTIHHSZKFBMHM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15N3O6/c10-4(1-2-7(14)15)8(16)12-5(9(17)18)3-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)", "smiles": "O=C(O)CCC(N)C(=O)NC(C(=O)O)CC(=O)N"}, {"compound_id": 3198882, "pref_name": "DL-1-PHENYLPENTAN-2-OL", "inchikey": "FCURFTSXOIATDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-2-6-11(12)9-10-7-4-3-5-8-10/h3-5,7-8,11-12H,2,6,9H2,1H3", "smiles": "CCCC(O)Cc1ccccc1"}, {"compound_id": 3444072, "pref_name": "N-[(2-CHLOROQUINOLIN-3-YL)METHYL]-4-FLUORO-NMETHYLANILINE", "inchikey": "VWLLBGDJUDNAPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClFN2/c1-21(15-8-6-14(19)7-9-15)11-13-10-12-4-2-3-5-16(12)20-17(13)18/h2-10H,11H2,1H3", "smiles": "CN(Cc1cc2ccccc2nc1Cl)c3ccc(F)cc3"}, {"compound_id": 3213511, "pref_name": "CYCLOPENTANEACETIC ACID, 3-OXO-2-(2-PENTEN-1-YL)-, METHYL ESTER", "inchikey": "GEWDNTWNSAZUDX-SNAWJCMRSA-N", "inchi": "InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+", "smiles": "CC/C=C/CC1C(CCC1=O)CC(=O)OC"}, {"compound_id": 3246733, "pref_name": "DIHYDROGEN 3-[[4-[(4-CHLORO-6-METHOXY-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHONATOPHENYL]AMINO]-7-[ETHYL[(3-SULPHONATOPHENYL)METHYL]AMINO]-5-(4-METHOXY-3-SULPHONATOPHENYL)PHENAZINIUM", "inchikey": "UOEOXEFTLMDOED-UHFFFAOYSA-L", "inchi": "InChI=1/C38H33ClN8O11S3/c1-4-46(21-22-6-5-7-27(16-22)59(48,49)50)25-10-14-29-32(19-25)47(26-11-15-33(57-2)35(20-26)61(54,55)56)31-17-23(8-12-28(31)42-29)40-30-13-9-24(18-34(30)60(51,52)53)41-37-43-36(39)44-38(45-37)58-3/h5-20H,4,21H2,1-3H3,(H4,41,42,43,44,45,48,49,50,51,52,53,54,55,56)/p-2", "smiles": "O=S(=O)([O-])C=1C=CC=C(C1)CN(C=2C=CC3=NC=4C=CC(=CC4[N+](C=5C=CC(OC)=C(C5)S(=O)(=O)[O-])=C3C2)NC6=CC=C(C=C6S(=O)(=O)[O-])NC=7N=C(Cl)N=C(N7)OC)CC"}, {"compound_id": 2321365, "pref_name": "(-)-PROPANOLOL ", "inchikey": "AQHHHDLHHXJYJD-AWEZNQCLSA-N", "inchi": "InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1", "smiles": "CC(C)NC[C@H](O)COc1cccc2ccccc12"}, {"compound_id": 3226748, "pref_name": "5-BROMO-2-NITROPYRIDINE", "inchikey": "ATXXLNCPVSUCNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3BrN2O2/c6-4-1-2-5(7-3-4)8(9)10/h1-3H", "smiles": "[O-][N+](=O)c1ccc(Br)cn1"}, {"compound_id": 3450062, "pref_name": "KOKOSANOLIDE C", "inchikey": "KFFUOLHNMXSTRV-LZFCHUOXSA-N", "inchi": "InChI=1S/C27H34O8/c1-14-20-21(23(29)31-5)35-27(14)26(30,13-24(20,2)3)11-16-17-10-19(28)33-22(15-7-9-32-12-15)25(17,4)8-6-18(16)34-27/h7,9-10,12,14,16,18,20-22,30H,6,8,11,13H2,1-5H3/t14-,16+,18-,20-,21+,22-,25+,26-,27-/m0/s1", "smiles": "COC(=O)[C@@H]1O[C@]23O[C@H]4CC[C@@]5(C)[C@@H](OC(=O)C=C5[C@H]4C[C@]2(O)CC(C)(C)[C@H]1[C@@H]3C)c6cocc6"}, {"compound_id": 3260884, "pref_name": "3-(BUTYLAMINO)PROPANE-1,2-DIOL", "inchikey": "LWIPMLPWRZUQQH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H17NO2/c1-2-3-4-8-5-7(10)6-9/h7-10H,2-6H2,1H3", "smiles": "OCC(O)CNCCCC"}, {"compound_id": 3216507, "pref_name": "SODIUM 2-(NONANOYLOXY)BENZENESULFONATE", "inchikey": "QSKQNALVHFTOQX-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H22O5S/c1-2-3-4-5-6-7-8-15(16)20-13-9-11-14(12-10-13)21(17,18)19/h9-12H,2-8H2,1H3,(H,17,18,19)", "smiles": "[Na+].CCCCCCCCC(=O)Oc1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3237362, "pref_name": "8-HYDROXY-CARVEDILOL", "inchikey": "GPPVNZVFGNMPNR-INIZCTEOSA-N", "inchi": "InChI=1S/C24H26N2O5/c1-29-20-9-2-3-10-21(20)30-13-12-25-14-16(27)15-31-22-11-5-7-18-23(22)17-6-4-8-19(28)24(17)26-18/h2-11,16,25-28H,12-15H2,1H3/t16-/m0/s1", "smiles": "COc1ccccc1OCCNC[C@@H](COc1cccc2c1c1cccc(c1[nH]2)O)O"}, {"compound_id": 3212155, "pref_name": "2,2'-(BUTANE-1,4-DIYL)BIS-2-OXAZOLINE-4,4-DIMETHANOL", "inchikey": "AUVJDYHPEDZHFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N2O6/c17-5-13(6-18)9-21-11(15-13)3-1-2-4-12-16-14(7-19,8-20)10-22-12/h17-20H,1-10H2", "smiles": "OCC1(CO)COC(=N1)CCCCC1=NC(CO)(CO)CO1"}, {"compound_id": 3254133, "pref_name": "4-{[4-(DIETHYLAMINO)CYCLOHEXA-2,5-DIEN-1-YLIDENE][4-(DIETHYLAMINO)PHENYL]METHYL}-N,N-DIETHYLANILINE", "inchikey": "HOGMPEULJBVHLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H43N3/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6/h13-24,28H,7-12H2,1-6H3", "smiles": "CCN(CC)C1C=CC(C=C1)=C(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC"}, {"compound_id": 2125075, "pref_name": "PROPAFENONE HYDROCHLORIDE", "inchikey": "XWIHRGFIPXWGEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO3.ClH/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17;/h3-11,18,22-23H,2,12-16H2,1H3;1H", "smiles": "CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl"}, {"compound_id": 3432362, "pref_name": "1-(3-(FURAN-2-YL)-4,5-DIHYDRO-5-(3-HYDROXYPHENYL)PYRAZOL-1-YL)ETHANONE ", "inchikey": "BACAHBZAPMLKBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O3/c1-10(18)17-14(11-4-2-5-12(19)8-11)9-13(16-17)15-6-3-7-20-15/h2-8,14,19H,9H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2cccc(O)c2)c3occc3"}, {"compound_id": 3241936, "pref_name": "ACETAMIDE, N-[2-[[2-CHLORO-4-(METHYLSULFONYL)PHENYL]AZO]-5-(DIETHYLAMINO)PHENYL]-", "inchikey": "NOSYDKSCDZTOKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN4O3S/c1-5-24(6-2)14-7-9-18(19(11-14)21-13(3)25)23-22-17-10-8-15(12-16(17)20)28(4,26)27/h7-12H,5-6H2,1-4H3,(H,21,25)/b23-22-", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Cl)cc(cc1)S(=O)(=O)C"}, {"compound_id": 3435732, "pref_name": "N-[4-(4-BROMOPHENYL)-THIAZOL-2-YL]-N'-(2-METHOXYPHENYL)-[1,3,4]THIADIAZOLE-2,5-DIAMINE", "inchikey": "LTNLZDZSTZTZBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrN5OS2/c1-25-15-5-3-2-4-13(15)20-17-23-24-18(27-17)22-16-21-14(10-26-16)11-6-8-12(19)9-7-11/h2-10H,1H3,(H,20,23)(H,21,22,24)", "smiles": "COc1ccccc1Nc2nnc(Nc3nc(cs3)c4ccc(Br)cc4)s2"}, {"compound_id": 3220838, "pref_name": "DISODIUM 5-(ACETYLAMINO)-4-HYDROXY-3-[[4-METHYL-2-[(PHENYLSULPHONYL)AMINO]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "YXKMNMHSCZNTIH-UHFFFAOYSA-L", "inchi": "InChI=1/C25H22N4O10S3.2Na/c1-14-8-9-19(20(10-14)29-40(32,33)17-6-4-3-5-7-17)27-28-24-22(42(37,38)39)12-16-11-18(41(34,35)36)13-21(26-15(2)30)23(16)25(24)31;;/h3-13,29,31H,1-2H3,(H,26,30)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C(C=C3NS(=O)(=O)C=4C=CC=CC4)C)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C"}, {"compound_id": 3210462, "pref_name": "TERBUCHLOR", "inchikey": "KGMBZDZHRAFLBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28ClNO2/c1-6-7-11-22-13-20(16(21)12-19)17-14(2)9-8-10-15(17)18(3,4)5/h8-10H,6-7,11-13H2,1-5H3", "smiles": "CCCCOCN(C(=O)CCl)c1c(C)cccc1C(C)(C)C"}, {"compound_id": 3235205, "pref_name": "7H-BENZIMIDAZO[2,1-A]BENZ[DE]ISOQUINOLIN-7-ONE, 3(OR 4)-[(4-CHLOROPHENYL)THIO]-11-METHYL-", "inchikey": "UQJPNWRXYFYENA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H15ClN2OS/c1-14-5-11-21-20(13-14)27-24-18-10-12-22(30-16-8-6-15(26)7-9-16)17-3-2-4-19(23(17)18)25(29)28(21)24/h2-13H,1H3", "smiles": "Cc1ccc2n3c(nc2c1)c1c2c(cccc2c(Sc2ccc(Cl)cc2)cc1)c3=O"}, {"compound_id": 3226054, "pref_name": "ACETIC ACID, 2-HYDROXY-2-METHOXY-, METHYL ESTER", "inchikey": "OVJJVYHDJVQFSF-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8O4/c1-7-3(5)4(6)8-2/h3,5H,1-2H3", "smiles": "O=C(OC)C(O)OC"}, {"compound_id": 2324457, "pref_name": "GS-441524", "inchikey": "BRDWIEOJOWJCLU-LTGWCKQJSA-N", "inchi": "InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1", "smiles": "N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O"}, {"compound_id": 3203144, "pref_name": "BROMOCHLOROIODOMETHANE", "inchikey": "WUHPSARYLVYQOT-UHFFFAOYSA-N", "inchi": "InChI=1S/CHBrClI/c2-1(3)4/h1H", "smiles": "ClC(Br)I"}, {"compound_id": 3443937, "pref_name": "N-ISOPROPYL-N-(2-(PYRIDIN-3-YLOXY)ETHYL)PROPAN-2-AMINE", "inchikey": "NPHMOOZIRDEOJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N2O/c1-11(2)15(12(3)4)8-9-16-13-6-5-7-14-10-13/h5-7,10-12H,8-9H2,1-4H3", "smiles": "CC(C)N(CCOc1cccnc1)C(C)C"}, {"compound_id": 3439477, "pref_name": "5-(3-CHLORO-2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXOAZETIDIN-1-YLAMINO)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "ZDPFIFQJVWGWIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN4O6/c1-25-7-4-5(2-3-6(7)20)10-8(15)13(23)19(10)18-9-11(21)16-14(24)17-12(9)22/h2-4,8-10,18,20H,1H3,(H2,16,17,21,22,24)", "smiles": "COc1cc(ccc1O)C2C(Cl)C(=O)N2NC3C(=O)NC(=O)NC3=O"}, {"compound_id": 3245154, "pref_name": "TRISODIUM 3-HYDROXY-4-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "SWMCKJIABYCPRD-UHFFFAOYSA-K", "inchi": "InChI=1/C16H12N2O10S3.3Na/c19-16-14(31(26,27)28)8-9-7-10(29(20,21)22)5-6-11(9)15(16)18-17-12-3-1-2-4-13(12)30(23,24)25;;;/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(O)C2N=NC=3C=CC=CC3S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3250579, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-DECYL-", "inchikey": "GLGZJMAYDWXROS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N/c1-2-3-4-5-6-7-8-9-10-20-11-15-22(16-12-20)23-17-13-21(19-24)14-18-23/h11-18H,2-10H2,1H3", "smiles": "CCCCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3454155, "pref_name": "N2-BUTYL-N3-(5-FLUORO-2-METHYLPHENYL)-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "MITBDMSPSALNFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23FN4O2/c1-5-6-9-21-18(25)16-17(23-13(4)12(3)22-16)19(26)24-15-10-14(20)8-7-11(15)2/h7-8,10H,5-6,9H2,1-4H3,(H,21,25)(H,24,26)", "smiles": "CCCCNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(F)ccc2C"}, {"compound_id": 3447912, "pref_name": "5-METHOXY-2-(PYRIDIN-4-YL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "PRIOHFQTGJNBEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O/c1-17-10-2-3-11-12(8-10)16-13(15-11)9-4-6-14-7-5-9/h2-8H,1H3,(H,15,16)", "smiles": "COc1ccc2[nH]c(nc2c1)c3ccncc3"}, {"compound_id": 3440261, "pref_name": "2-(DICHLOROMETHYL)-1,3-DIOXEPANE", "inchikey": "HFJMBDLYNAHYTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10Cl2O2/c7-5(8)6-9-3-1-2-4-10-6/h5-6H,1-4H2", "smiles": "ClC(Cl)C1OCCCCO1"}, {"compound_id": 3242409, "pref_name": "1-(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)ETHAN-1-ONE", "inchikey": "KVCWAZWJLMNADA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O3/c1-7(11)10-6-12-8-4-2-3-5-9(8)13-10/h2-5,10H,6H2,1H3", "smiles": "O=C(C)C1OC=2C=CC=CC2OC1"}, {"compound_id": 3238436, "pref_name": "PENTYL OLEATE", "inchikey": "YEUKJHYLBPPSQJ-SEYXRHQNSA-N", "inchi": "InChI=1/C23H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(24)25-22-20-6-4-2/h12-13H,3-11,14-22H2,1-2H3", "smiles": "O=C(OCCCCC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3438392, "pref_name": "(R)-3-(8-((DIMETHYLAMINO)METHYL)-6,7,8,9-TETRAHYDROPYRIDO[1,2-A]INDOL-10-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "ZYPFOSZGRDTEPJ-MRXNPFEDSA-N", "inchi": "InChI=1S/C25H26N4O2/c1-28(2)15-16-12-13-29-19-11-7-6-10-18(19)21(20(29)14-16)22-23(25(31)27-24(22)30)26-17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H2,26,27,30,31)/t16-/m1/s1", "smiles": "CN(C)C[C@@H]1CCn2c(C1)c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc25"}, {"compound_id": 3238165, "pref_name": "3H-PYRAZOL-3-ONE, 4-[(1,3-DIHYDRO-1,3,3-TRIMETHYL-2H-INDOL-2-YLIDENE)ETHYLIDENE]-2,4-DIHYDRO-5-METHYL-2-PHENYL-", "inchikey": "VANSFRDHZRBRTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N3O/c1-16-18(22(27)26(24-16)17-10-6-5-7-11-17)14-15-21-23(2,3)19-12-8-9-13-20(19)25(21)4/h5-15H,1-4H3/b18-14+,21-15-", "smiles": "CN1c2ccccc2C(C)(C)/C/1=C/C=C/1C(=NN(C1=O)c1ccccc1)C"}, {"compound_id": 3430495, "pref_name": "COIXOL", "inchikey": "MKMCJLMBVKHUMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)", "smiles": "COc1ccc2NC(=O)Oc2c1"}, {"compound_id": 3447399, "pref_name": "(E/Z)-(2-((2,5-DICHLOROPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "XKOANYCLJUREIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N2O3/c1-23-22-18(16-8-9-25-21-16)14-5-3-2-4-12(14)11-24-17-10-13(19)6-7-15(17)20/h2-10H,11H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3cc(Cl)ccc3Cl"}, {"compound_id": 3245282, "pref_name": "NUPHARIDINE", "inchikey": "HISDAJRMKAJROU-PTNZTPPNSA-N", "inchi": "InChI=1S/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-,16+/m0/s1", "smiles": "C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C3=COC=C3)[N@@+]2([O-])C1"}, {"compound_id": 3224550, "pref_name": "5-(ETHOXYMETHYL)OCTAHYDRO-4,7-METHANO-1H-INDEN-5-OL", "inchikey": "AZHWRHJDAMOKPR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-2-15-8-13(14)7-9-6-12(13)11-5-3-4-10(9)11/h9-12,14H,2-8H2,1H3", "smiles": "OC1(COCC)CC2CC1C3CCCC23"}, {"compound_id": 2320038, "pref_name": "PERFLENAPENT", "inchikey": "NJCBUSHGCBERSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3457907, "pref_name": "(Z)-2-(5-((6-((2-CYANOBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "XANBKKPDPIZMOQ-FBHDLOMBSA-N", "inchi": "InChI=1S/C24H16N2O4S2/c25-12-18-3-1-2-4-19(18)14-30-20-8-7-16-9-15(5-6-17(16)11-20)10-21-23(29)26(13-22(27)28)24(31)32-21/h1-11H,13-14H2,(H,27,28)/b21-10-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4ccccc4C#N)ccc3c2)\\C1=O"}, {"compound_id": 3242968, "pref_name": "A-METHYL-A-(1-METHYLCYCLOPROPYL)BENZYL ALCOHOL", "inchikey": "JKVXNQHAQDPGRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-11(8-9-11)12(2,13)10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3", "smiles": "OC(C=1C=CC=CC1)(C)C2(C)CC2"}, {"compound_id": 3224785, "pref_name": "15-ALPHA-HYDROXYDESOGESTREL", "inchikey": "RWVQLLLACWCLQR-XITVERIXSA-N", "inchi": "InChI=1S/C22H30O2/c1-4-21-12-14(3)19-16-9-7-6-8-15(16)10-11-17(19)20(21)18(23)13-22(21,24)5-2/h2,8,16-20,23-24H,3-4,6-7,9-13H2,1H3/t16-,17+,18-,19+,20+,21-,22-/m0/s1", "smiles": "CC[C@]12CC(=C)[C@@H]3[C@H]4CCCC=C4CC[C@H]3[C@@H]1[C@H](C[C@]2(C#C)O)O"}, {"compound_id": 3449669, "pref_name": "(R)-4-(2-CHLOROVINYL)-2,4-DIMETHYLCYCLOHEXA-2,5-DIENONE", "inchikey": "YXIXJSWFTXEXSD-PORFMDCZSA-N", "inchi": "InChI=1S/C10H11ClO/c1-8-7-10(2,5-6-11)4-3-9(8)12/h3-7H,1-2H3/b6-5+/t10-/m0/s1", "smiles": "CC1=C[C@](C)(\\C=C\\Cl)C=CC1=O"}, {"compound_id": 3219342, "pref_name": "BENZENE, 2-BROMO-1,3-DIMETHYL-", "inchikey": "MYMYVYZLMUEVED-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Br/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3", "smiles": "Cc1cccc(C)c1Br"}, {"compound_id": 3195020, "pref_name": "CARBONOCHLORIDOTHIOIC ACID, S-PHENYL ESTER", "inchikey": "HBEFYGYBMKPNSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClOS/c8-7(9)10-6-4-2-1-3-5-6/h1-5H", "smiles": "ClC(=O)Sc1ccccc1"}, {"compound_id": 3215183, "pref_name": "CYCLOHEXYL VINYLCARBAMATE", "inchikey": "KEBIPYRRRTZHIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO2/c1-2-10-9(11)12-8-6-4-3-5-7-8/h2,8H,1,3-7H2,(H,10,11)", "smiles": "C=CNC(=O)OC1CCCCC1"}, {"compound_id": 3199386, "pref_name": "2-ETHYL-N,N-DIMETHYLBUTYLAMINE", "inchikey": "INQYGHQWXMXAIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N/c1-5-8(6-2)7-9(3)4/h8H,5-7H2,1-4H3", "smiles": "CCC(CC)CN(C)C"}, {"compound_id": 3432194, "pref_name": "SID7975407 ", "inchikey": "MNWWPCXFYMPQSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4S2/c17-21(18,13-7-3-1-4-8-13)15-11-12-16-22(19,20)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2", "smiles": "O=S(=O)(NCCNS(=O)(=O)c1ccccc1)c2ccccc2"}, {"compound_id": 3242022, "pref_name": "DECIMEMIDE", "inchikey": "REYUZOLYIOQRIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31NO4/c1-4-5-6-7-8-9-10-11-12-24-18-16(22-2)13-15(19(20)21)14-17(18)23-3/h13-14H,4-12H2,1-3H3,(H2,20,21)", "smiles": "CCCCCCCCCCOc1c(OC)cc(cc1OC)C(N)=O"}, {"compound_id": 3224147, "pref_name": "BENZOXAZOLE, 5-METHYL-2-(4-METHYLPHENYL)-", "inchikey": "RETREZSKHMFVCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c1-10-3-6-12(7-4-10)15-16-13-9-11(2)5-8-14(13)17-15/h3-9H,1-2H3", "smiles": "Cc1ccc(cc1)c1nc2cc(C)ccc2o1"}, {"compound_id": 3241661, "pref_name": "DISODIUM 3,3'-[CARBONYLBIS[IMINO(3-METHOXY-4,1-PHENYLENE)AZO]]DIBENZOATE", "inchikey": "RKXJNLBMNQMUQO-UHFFFAOYSA-L", "inchi": "InChI=1/C29H24N6O7.2Na/c1-41-25-15-21(34-32-19-7-3-5-17(13-19)27(36)37)9-11-23(25)30-29(40)31-24-12-10-22(16-26(24)42-2)35-33-20-8-4-6-18(14-20)28(38)39;;/h3-16H,1-2H3,(H,36,37)(H,38,39)(H2,30,31,40);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C=1C=CC=C(N=NC2=CC=C(NC(=O)NC3=CC=C(N=NC4=CC=CC(=C4)C(=O)[O-])C=C3OC)C(OC)=C2)C1"}, {"compound_id": 3427097, "pref_name": "BROMOMETHANE", "inchikey": "GZUXJHMPEANEGY-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3Br/c1-2/h1H3", "smiles": "CBr"}, {"compound_id": 3228967, "pref_name": "ISO-RORIDINE E", "inchikey": "KEEQQEKLEZRLDS-UZFWBDJGSA-N", "inchi": "InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6+,19-14+", "smiles": "CC1=CC2C3(CC1)COC(=O)/C=C(/CCOC(/C=C/C=C/C(=O)OC4C3(C5(CO5)C(C4)O2)C)C(C)O)C"}, {"compound_id": 3459963, "pref_name": "N-(4-(N-((4-OXO-3-M-TOLYL-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "ZEFJSMMMKCBLNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4O4S/c1-16-6-5-7-19(14-16)28-23(27-22-9-4-3-8-21(22)24(28)30)15-25-33(31,32)20-12-10-18(11-13-20)26-17(2)29/h3-14,25H,15H2,1-2H3,(H,26,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4cccc(C)c4"}, {"compound_id": 3432911, "pref_name": "CYFLUTHRIN", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3", "smiles": "CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2"}, {"compound_id": 3453346, "pref_name": "4-CHLORO-N-(2-METHYL-4-NITROPHENYL)-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE", "inchikey": "DXQVIVVWHIOCAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClF3N2O4S/c1-8-6-9(20(21)22)2-5-13(8)19-25(23,24)10-3-4-12(15)11(7-10)14(16,17)18/h2-7,19H,1H3", "smiles": "Cc1cc(ccc1NS(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 3438251, "pref_name": "3,5-BIS(4-CHLOROPHENYL)-1-PHENYL-4,5-DIHYDRO-1HPYRAZOLE", "inchikey": "NTHVRFBJCARCTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16Cl2N2/c22-17-10-6-15(7-11-17)20-14-21(16-8-12-18(23)13-9-16)25(24-20)19-4-2-1-3-5-19/h1-13,21H,14H2", "smiles": "Clc1ccc(cc1)C2CC(=NN2c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3442604, "pref_name": "BENZYL N-METHYLCARBAMATE", "inchikey": "QMDPEBMTDBSGAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-10-9(11)12-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)", "smiles": "CNC(=O)OCc1ccccc1"}, {"compound_id": 3259125, "pref_name": "[5-CHLORO-4-(4,5-DIHYDRO-1H-IMIDAZOL-2-YLAMINO)-2,1,3-BENZOTHIADIAZOL-7-YL] HYDROGEN SULFATE", "inchikey": "JPCZEGIHCYSSMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN5O4S2/c10-4-3-5(19-21(16,17)18)7-8(15-20-14-7)6(4)13-9-11-1-2-12-9/h3H,1-2H2,(H2,11,12,13)(H,16,17,18)", "smiles": "C1CNC(=N1)Nc1c(cc(c2c1nsn2)OS(=O)(=O)O)Cl"}, {"compound_id": 3437863, "pref_name": "4-(([1,2,4]TRIAZOLO[1,5-A]QUINAZOLIN-6-YLOXY)METHYL)BENZONITRILE", "inchikey": "XCILORVEIFQIGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N5O/c18-8-12-4-6-13(7-5-12)10-23-16-3-1-2-15-14(16)9-19-17-20-11-21-22(15)17/h1-7,9,11H,10H2", "smiles": "N#Cc1ccc(COc2cccc3c2cnc4ncnn34)cc1"}, {"compound_id": 3445962, "pref_name": "4-(4-(DIMETHYLAMINO)PHENYL)-N'-(2-HYDROXYBENZOYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOHYDRAZIDE", "inchikey": "JZMHUNUZBJYYAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N5O4/c1-12-17(20(29)25-24-19(28)15-6-4-5-7-16(15)27)18(23-21(30)22-12)13-8-10-14(11-9-13)26(2)3/h4-11,18,27H,1-3H3,(H,24,28)(H,25,29)(H2,22,23,30)", "smiles": "CN(C)c1ccc(cc1)C2NC(=O)NC(=C2C(=O)NNC(=O)c3ccccc3O)C"}, {"compound_id": 3247105, "pref_name": "HEPTYL SALICYLATE", "inchikey": "UGHVXXDQKXLCID-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O3/c1-2-3-4-5-8-11-17-14(16)12-9-6-7-10-13(12)15/h6-7,9-10,15H,2-5,8,11H2,1H3", "smiles": "CCCCCCCOC(=O)c1c(O)cccc1"}, {"compound_id": 3445187, "pref_name": "6-(2-HYDROXY-3-(4-METHYLPIPERIDIN-1-YL)PROPYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "RERLRFJNNXYFFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O3S2/c1-10-2-4-16(5-3-10)8-11(18)9-17-14(19)12-13(15(17)20)22-7-6-21-12/h10-11,18H,2-9H2,1H3", "smiles": "CC1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1"}, {"compound_id": 3238615, "pref_name": "4,9-DECADIENAL, 5,9-DIMETHYL-", "inchikey": "ABDPYMYJZBDRKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h8,10H,1,4-7,9H2,2-3H3/b12-8+", "smiles": "CC(=C)CCC/C(=C/CCC=O)/C"}, {"compound_id": 3430262, "pref_name": "CYANIDIN", "inchikey": "VEVZSMAEJFVWIL-UHFFFAOYSA-O", "inchi": "InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1", "smiles": "Oc1cc(O)c2cc(O)c([o+]c2c1)c3ccc(O)c(O)c3"}, {"compound_id": 3258567, "pref_name": "1-NAPHTHALENEMETHANOL, ALPHA,ALPHA-BIS[4-(DIETHYLAMINO)PHENYL]-4-(ETHYLAMINO)-", "inchikey": "ZDMVLXPCERUWIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H41N3O/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(37,25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5/h11-24,34,37H,6-10H2,1-5H3", "smiles": "CCNc1ccc(c2c1cccc2)C(O)(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC"}, {"compound_id": 3221010, "pref_name": "(1R,2R,5S) 5-ISOPROPENYL-2-METHYLCYCLOPENTANECARBOXALDEHYDE", "inchikey": "JCDLXWAYWSJVTP-OPRDCNLKSA-N", "inchi": "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(9)6-11/h6,8-10H,1,4-5H2,2-3H3/t8-,9-,10-/m1/s1", "smiles": "C[C@@H]1CC[C@@H]([C@@H]1C=O)C(=C)C;C[C@@H]1CC[C@@H]([C@@H]1C=O)C(C)=C"}, {"compound_id": 3218110, "pref_name": "CARBAMIC ACID, (7-HYDROXY-1-NAPHTHALENYL)-, METHYL ESTER", "inchikey": "DZNFLGGCJZUMEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3/c1-16-12(15)13-11-4-2-3-8-5-6-9(14)7-10(8)11/h2-7,14H,1H3,(H,13,15)", "smiles": "COC(=O)Nc1c2cc(O)ccc2ccc1"}, {"compound_id": 3240306, "pref_name": "2-[(ETHYLMETHYLPHOSPHINYL)OXY]ETHYL METHACRYLATE", "inchikey": "NSYQLVPFHHUASQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17O4P/c1-5-14(4,11)13-7-6-12-9(10)8(2)3/h2,5-7H2,1,3-4H3", "smiles": "O=C(OCCOP(=O)(C)CC)C(=C)C"}, {"compound_id": 3219916, "pref_name": "3-BUTEN-1-OL", "inchikey": "ZSPTYLOMNJNZNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2", "smiles": "OCCC=C"}, {"compound_id": 3460933, "pref_name": "6-(CHLOROMETHYL)-3-HYDROXY-2-((4-(4-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)METHYL)-4H-PYRAN-4-ONE ", "inchikey": "GQBZKLIASIUGHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClF3N2O3/c19-10-14-9-15(25)17(26)16(27-14)11-23-5-7-24(8-6-23)13-3-1-12(2-4-13)18(20,21)22/h1-4,9,26H,5-8,10-11H2", "smiles": "OC1=C(CN2CCN(CC2)c3ccc(cc3)C(F)(F)F)OC(=CC1=O)CCl"}, {"compound_id": 3225572, "pref_name": "PROPANE, 1-BROMO-2,2-DIMETHYL-", "inchikey": "CQWYAXCOVZKLHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Br/c1-5(2,3)4-6/h4H2,1-3H3", "smiles": "CC(C)(C)CBr"}, {"compound_id": 3442208, "pref_name": "2-[4-(6-CHLORO-PYRIDIN-3-YLMETHYL)-5-NITRO-1,2,3,3A,4,6,9,9A-OCTAHYDRO-4,7,8A-TRIAZA-CYCLOPENTA[B]NAPHTHALEN-7-YL]-ETHANOL", "inchikey": "OLYJZPFHLMWABM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN5O3/c19-17-5-4-13(8-20-17)9-23-15-3-1-2-14(15)10-22-12-21(6-7-25)11-16(18(22)23)24(26)27/h4-5,8,14-15,25H,1-3,6-7,9-12H2", "smiles": "OCCN1CN2CC3CCCC3N(Cc4ccc(Cl)nc4)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3236513, "pref_name": "11\u00df,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 21-OCTANOATE", "inchikey": "VWVPRYMOFYIOOZ-KAQKJVHQSA-N", "inchi": "InChI=1/C29H44O6/c1-4-5-6-7-8-9-25(33)35-18-24(32)29(34)15-13-22-21-11-10-19-16-20(30)12-14-27(19,2)26(21)23(31)17-28(22,29)3/h16,21-23,26,31,34H,4-15,17-18H2,1-3H3", "smiles": "O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)CCCCCCC"}, {"compound_id": 3457140, "pref_name": "3-CYANO-N-(4-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "YJTNWKGEGGGPIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9F3N2O2S/c15-14(16,17)11-4-6-12(7-5-11)19-22(20,21)13-3-1-2-10(8-13)9-18/h1-8,19H", "smiles": "FC(F)(F)c1ccc(NS(=O)(=O)c2cccc(c2)C#N)cc1"}, {"compound_id": 3435457, "pref_name": "3,3-DIMETHYL-N-(2-METHYL-6-(2-(3-(TRIFLUOROMETHYL)BENZYL)HYDRAZINECARBONYL)PHENYL)BUTANAMIDE", "inchikey": "JJJDISZTDBXACK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26F3N3O2/c1-14-7-5-10-17(19(14)27-18(29)12-21(2,3)4)20(30)28-26-13-15-8-6-9-16(11-15)22(23,24)25/h5-11,26H,12-13H2,1-4H3,(H,27,29)(H,28,30)", "smiles": "Cc1cccc(C(=O)NNCc2cccc(c2)C(F)(F)F)c1NC(=O)CC(C)(C)C"}, {"compound_id": 3260904, "pref_name": "4-(((3-AMINOPHENOXY)ACETYL)AMINO)-5-HYDROXYNAPHTHALENE-1,7-DISULPHONIC ACID", "inchikey": "RIJWTBZRICUKGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O9S2/c19-10-2-1-3-11(6-10)29-9-17(22)20-14-4-5-16(31(26,27)28)13-7-12(30(23,24)25)8-15(21)18(13)14/h1-8,21H,9,19H2,(H,20,22)(H,23,24,25)(H,26,27,28)", "smiles": "Nc1cccc(OCC(=O)Nc2ccc(c3c2c(O)cc(c3)S(=O)(=O)O)S(=O)(=O)O)c1"}, {"compound_id": 3236691, "pref_name": "1,3-DIOXOLANE-2-PROPIONONITRILE", "inchikey": "ILNCXUYVDNKISU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO2/c7-3-1-2-6-8-4-5-9-6/h6H,1-2,4-5H2", "smiles": "N#CCCC1OCCO1"}, {"compound_id": 3245504, "pref_name": "14-A,17-A,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE", "inchikey": "NBOPGWCQYLBUPH-FHBGEGHHSA-N", "inchi": "InChI=1/C21H30O5/c1-18-7-5-14(23)11-13(18)3-4-16-15(18)6-8-19(2)20(16,25)9-10-21(19,26)17(24)12-22/h11,15-16,22,25-26H,3-10,12H2,1-2H3", "smiles": "O=C1C=C2CCC3C(CCC4(C)C(O)(C(=O)CO)CCC34O)C2(C)CC1"}, {"compound_id": 3227471, "pref_name": "DIPIPERIDINOMETHANE", "inchikey": "LRKYLKBLUJXTFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-11H2", "smiles": "C(N1CCCCC1)N1CCCCC1"}, {"compound_id": 2321449, "pref_name": "CHLORAL BETAINE", "inchikey": "ONAOIDNSINNZOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H", "smiles": "C[N+](C)(C)CC(=O)[O-].OC(O)C(Cl)(Cl)Cl"}, {"compound_id": 3233590, "pref_name": "OXOPROSTOL", "inchikey": "CQGDJYVHVNYIMQ-GHTZIAJQSA-N", "inchi": "InChI=1/C22H32O4/c23-16-8-3-1-2-7-11-21-18(13-15-22(21)25)12-14-19(24)17-26-20-9-5-4-6-10-20/h4-6,9-10,18,21,23H,1-3,7-8,11-17H2", "smiles": "O=C(COC=1C=CC=CC1)CCC2CCC(=O)C2CCCCCCCO"}, {"compound_id": 3234556, "pref_name": "BIS[2-[2-(P-CHLOROPHENOXY)-1-OXOETHOXY]ETHYL]METHYLAMMONIUM METHANESULPHONATE", "inchikey": "DWQYFAMXKBYGAA-UHFFFAOYSA-N", "inchi": "InChI=1/C21H23Cl2NO6.CH4O3S/c1-24(10-12-27-20(25)14-29-18-6-2-16(22)3-7-18)11-13-28-21(26)15-30-19-8-4-17(23)5-9-19;1-5(2,3)4/h2-9H,10-15H2,1H3;1H3,(H,2,3,4)", "smiles": "O=C(OCC[NH+](C)CCOC(=O)COC1=CC=C(Cl)C=C1)COC2=CC=C(Cl)C=C2.O=S(=O)([O-])C"}, {"compound_id": 3200756, "pref_name": "(METHYL-1,3-PHENYLENE)BIS[IMINOCARBONYLOXY[2,2-BIS[[(1-OXOALLYL)OXY]METHYL]]-3,1-PROPANEDIYL] DIACRYLATE", "inchikey": "GTADQCQJROMPQI-UHFFFAOYSA-N", "inchi": "InChI=1/C37H42N2O16/c1-8-28(40)48-17-36(18-49-29(41)9-2,19-50-30(42)10-3)23-54-34(46)38-26-15-14-16-27(25(26)7)39-35(47)55-24-37(20-51-31(43)11-4,21-52-32(44)12-5)22-53-33(45)13-6/h8-16H,1-6,17-24H2,7H3,(H,38,46)(H,39,47)", "smiles": "O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1=CC=CC(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)=C1C)C=C"}, {"compound_id": 3204684, "pref_name": "STRONTIUM 4-[(5-CHLORO-4-METHYL-2-SULPHONATOPHENYL)AZO]-3-HYDROXY-2-NAPHTHOATE (1:1)", "inchikey": "JBMOZNVEFFSGCK-UHFFFAOYSA-L", "inchi": "InChI=1S/C18H13ClN2O6S.Sr/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2", "smiles": "[Sr++].CC1=C(Cl)C=C(N=NC2=C(O)C(=CC3=C2C=CC=C3)C([O-])=O)C(=C1)S([O-])(=O)=O"}, {"compound_id": 3239112, "pref_name": "BENZONITRILE, O-NITRO-", "inchikey": "SWBDKCMOLSUXRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H", "smiles": "[O-][N+](=O)c1c(cccc1)C#N"}, {"compound_id": 3208856, "pref_name": "VINYLAMINE", "inchikey": "UYMKPFRHYYNDTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5N/c1-2-3/h2H,1,3H2", "smiles": "NC=C"}, {"compound_id": 3262125, "pref_name": "S-(1E)-1-PROPEN-1-YL 1-PROPANESULFINOTHIOATE", "inchikey": "XLVMWOFYTFNDKM-HWKANZROSA-N", "inchi": "InChI=1/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3,5H,4,6H2,1-2H3/b5-3+", "smiles": "CCCS(=O)S/C=C/C"}, {"compound_id": 3203681, "pref_name": "TETRAMETHYLSUCCINONITRILE", "inchikey": "ZVQXQPNJHRNGID-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-7(2,5-9)8(3,4)6-10/h1-4H3", "smiles": "CC(C)(C#N)C(C)(C)C#N"}, {"compound_id": 3234103, "pref_name": "2,4,6-TRIFLUOROANILINE", "inchikey": "BJSVKBGQDHUBHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4F3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2", "smiles": "FC=1C=C(F)C(N)=C(F)C1"}, {"compound_id": 3240679, "pref_name": "AC1MBPK9", "inchikey": "ICAMZMGPBZILLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17BrN2O3/c1-18(2)14-6-4-5-7-15(14)21(3)19(18)9-8-12-10-13(20)11-16(22(23)24)17(12)25-19/h4-11H,1-3H3", "smiles": "Brc1cc2C=CC3(Oc2c(c1)N(=O)=O)N(C)c1c(C3(C)C)cccc1"}, {"compound_id": 3442808, "pref_name": "3-METHYLTHIO-4-PROPARGYLSELENOQUINOLINE", "inchikey": "WNHJHSNSWHYGRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NSSe/c1-3-8-16-13-10-6-4-5-7-11(10)14-9-12(13)15-2/h1,4-7,9H,8H2,2H3", "smiles": "CSc1cnc2ccccc2c1[Se]CC#C"}, {"compound_id": 2324413, "pref_name": "UK-390957", "inchikey": "VCNSPGHSQPMCFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3S2/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)21-13-4-6-14(22-3)7-5-13/h4-10H,11H2,1-3H3,(H2,17,19,20)", "smiles": "CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1"}, {"compound_id": 3210911, "pref_name": "C12 ALCOHOL, PREDOMINATELY LINEAR 21 EO", "inchikey": "MFIYGAQKTPPCBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H110O22/c1-2-3-4-5-6-7-8-9-10-11-13-56-15-17-58-19-21-60-23-25-62-27-29-64-31-33-66-35-37-68-39-41-70-43-45-72-47-49-74-51-53-76-54-52-75-50-48-73-46-44-71-42-40-69-38-36-67-34-32-65-30-28-63-26-24-61-22-20-59-18-16-57-14-12-55/h55H,2-54H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3226453, "pref_name": "(Z)-5-OCTEN-1-OL", "inchikey": "VDHRTASWKDTLER-ARJAWSKDSA-N", "inchi": "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h3-4,9H,2,5-8H2,1H3/b4-3-", "smiles": "CC/C=CCCCCO"}, {"compound_id": 3449773, "pref_name": "N-(3-(4-BENZYLPHENOXY)PROPYL)-O-ISOPROPYLHYDROXYLAMINE", "inchikey": "BOMYNNLDMFJZHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO2/c1-16(2)22-20-13-6-14-21-19-11-9-18(10-12-19)15-17-7-4-3-5-8-17/h3-5,7-12,16,20H,6,13-15H2,1-2H3", "smiles": "CC(C)ONCCCOc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3435854, "pref_name": "3-(FURAN-2-YL)-1-(3-METHOXYPHENYL)-3-(PHENYLTHIO)PROPAN-1-ONE", "inchikey": "AOOMZAWLSDDUCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O3S/c1-22-16-8-5-7-15(13-16)18(21)14-20(19-11-6-12-23-19)24-17-9-3-2-4-10-17/h2-13,20H,14H2,1H3", "smiles": "COc1cccc(c1)C(=O)CC(Sc2ccccc2)c3occc3"}, {"compound_id": 3213053, "pref_name": "EUROPIUM, TRIS[4,4,4-TRIFLUORO-1-(2-THIENYL)-1,3-BUTANE-DIO- NATO]BIS(TRIPHENYLPHOSPHINE OXIDE)-", "inchikey": "XYIMJKQGNVTQAC-UHFFFAOYSA-N", "inchi": "InChI=1S/2C18H15OP.3C8H4F3O2S.Eu/c2*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h2*1-15H;3*1-4H;/q;;3*-1;+3", "smiles": "C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3.C1=CSC(=C1)C(=O)[CH-]C(=O)C(F)(F)F.C1=CSC(=C1)C(=O)[CH-]C(=O)C(F)(F)F.C1=CSC(=C1)C(=O)[CH-]C(=O)C(F)(F)F.[Eu+3]"}, {"compound_id": 3227386, "pref_name": "PHOSPHORODITHIOIC ACID, MIXED O,O-BIS(1,3-DIMETHYLBUTYL AND ISO-PR) ESTERS", "inchikey": "UAXMPVJRTGNEPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21O2PS2/c1-7(2)6-9(5)11-12(13,14)10-8(3)4/h7-9H,6H2,1-5H3,(H,13,14)", "smiles": "CC(C)CC(C)O[P](S)(=S)OC(C)C;[Zn++].CC(C)CC(C)O[P]([S-])(=S)OC(C)C.CC(C)CC(C)O[P]([S-])(=S)OC(C)C"}, {"compound_id": 3436020, "pref_name": "1-(2-METHOXYPHENYL)-4-(((2R)-2-(NAPHTHALEN-1-YL)-1,3-DIOXOLAN-4-YL)METHYL)PIPERAZINE", "inchikey": "ZPOXZVXRHXPTRT-GBAXHLBXSA-N", "inchi": "InChI=1S/C25H28N2O3/c1-28-24-12-5-4-11-23(24)27-15-13-26(14-16-27)17-20-18-29-25(30-20)22-10-6-8-19-7-2-3-9-21(19)22/h2-12,20,25H,13-18H2,1H3/t20?,25-/m1/s1", "smiles": "COc1ccccc1N2CCN(CC3CO[C@H](O3)c4cccc5ccccc45)CC2"}, {"compound_id": 3436533, "pref_name": "2-(DIPENTYLAMINO)-N-(3-MERCAPTO-5-P-TOLYL-4H-1,2,4-TRIAZOL-4-YL)ACETAMIDE", "inchikey": "VMEQNYIWKXOMEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33N5OS/c1-4-6-8-14-25(15-9-7-5-2)16-19(27)24-26-20(22-23-21(26)28)18-12-10-17(3)11-13-18/h10-13H,4-9,14-16H2,1-3H3,(H,23,28)(H,24,27)", "smiles": "CCCCCN(CCCCC)CC(=O)Nn1c(S)nnc1c2ccc(C)cc2"}, {"compound_id": 3257425, "pref_name": "2-CHLORO-11(10H)-ONE-DIBENZO[B,F][1,4]THIAZEPIN", "inchikey": "UHOLKGDSZJQEEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClNOS/c14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-7H,(H,15,16)", "smiles": "Clc1ccc2Sc3ccccc3NC(=O)c2c1"}, {"compound_id": 3258081, "pref_name": "2,5-DIMETHYLIMIDAZOLE-4-CARBOXYLIC ACID", "inchikey": "QVXKYDAPVGBFJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c1-3-5(6(9)10)8-4(2)7-3/h1-2H3,(H,7,8)(H,9,10)", "smiles": "Cc1nc(C(=O)O)c(C)[nH]1"}, {"compound_id": 2124748, "pref_name": "NEFAZODONE HYDROCHLORIDE", "inchikey": "DYCKFEBIOUQECE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H", "smiles": "CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.Cl"}, {"compound_id": 3261966, "pref_name": "OXIRANE, ((PHENYLMETHOXY)METHYL)-, (S)- (9CI)", "inchikey": "QNYBOILAKBSWFG-SNVBAGLBSA-N", "inchi": "InChI=1S/C10H12O2/c1-2-4-9(5-3-1)6-11-7-10-8-12-10/h1-5,10H,6-8H2/t10-/m1/s1", "smiles": "C(OCc1ccccc1)[C@@H]1CO1"}, {"compound_id": 3240175, "pref_name": "1-CHLORO-2-((2-CHLOROETHYL)THIO)BENZENE", "inchikey": "HYBSVQIBUYRISZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2S/c9-5-6-11-8-4-2-1-3-7(8)10/h1-4H,5-6H2", "smiles": "ClCCSc1c(Cl)cccc1"}, {"compound_id": 3258614, "pref_name": "2,3,5,6-TETRACHLOROHYDROQUINONE", "inchikey": "STOSPPMGXZPHKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H", "smiles": "Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl"}, {"compound_id": 3447825, "pref_name": "2-(2,4-DIFLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-3-(TRIMETHYLSILYL)PROPAN-2-OL", "inchikey": "MBRNCSRTKHAGGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19F2N3OSi/c1-21(2,3)8-14(20,7-19-10-17-9-18-19)12-5-4-11(15)6-13(12)16/h4-6,9-10,20H,7-8H2,1-3H3", "smiles": "C[Si](C)(C)CC(O)(Cn1cncn1)c2ccc(F)cc2F"}, {"compound_id": 3443191, "pref_name": "5-AZATRYPTAMINE", "inchikey": "MPGWXKYGIDJLQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3/c10-3-1-7-5-12-9-2-4-11-6-8(7)9/h2,4-6,12H,1,3,10H2", "smiles": "NCCc1c[nH]c2ccncc12"}, {"compound_id": 3219922, "pref_name": "(3A,5\u00df,12\u00df)-3,12,14-TRIHYDROXYCARD-20(22)-ENOLIDE", "inchikey": "SHIBSTMRCDJXLN-DYQFMBOASA-N", "inchi": "InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3", "smiles": "C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5"}, {"compound_id": 3207617, "pref_name": "DIMETAN", "inchikey": "ITEQSCBLCCNACE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3/c1-11(2)6-8(13)5-9(7-11)15-10(14)12(3)4/h5H,6-7H2,1-4H3", "smiles": "CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1"}, {"compound_id": 2319229, "pref_name": "C-1311", "inchikey": "XJYNBZQTAZDMHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O2.2ClH.H2O/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16;;;/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3;2*1H;1H2", "smiles": "CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.Cl.Cl.O"}, {"compound_id": 3234619, "pref_name": "HEXANEDIOIC ACID, COMPD. WITH 2-METHYL-1,5-PENTANEDIAMINE (1:1)", "inchikey": "WBNPOFYHFNHGNG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16N2.C6H10O4/c1-6(5-8)3-2-4-7;7-5(8)3-1-2-4-6(9)10/h6H,2-5,7-8H2,1H3;1-4H2,(H,7,8)(H,9,10)", "smiles": "CC(CN)CCCN.OC(=O)CCCCC(O)=O"}, {"compound_id": 3224245, "pref_name": "6-CYCLOHEXYL-1,3,8-TRICHLORODIBENZOFURAN", "inchikey": "FGPQOHFXRNGRPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl3O/c19-11-6-13(10-4-2-1-3-5-10)18-14(7-11)17-15(21)8-12(20)9-16(17)22-18/h6-10H,1-5H2", "smiles": "ClC1=CC(Cl)=C2C(OC3=C(C=C(Cl)C=C23)C2CCCCC2)=C1"}, {"compound_id": 3213682, "pref_name": "5-CHLORO-N-ETHYL-4-HYDROXY-2-OXO-N-PHENYL-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "PRSDPSUTNKQSOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O3/c1-2-21(11-7-4-3-5-8-11)18(24)15-16(22)14-12(19)9-6-10-13(14)20-17(15)23/h3-10H,2H2,1H3,(H2,20,22,23)", "smiles": "CCN(c1ccccc1)C(=O)c1c(c2c(cccc2nc1O)Cl)O"}, {"compound_id": 3446596, "pref_name": "3-CHLORO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-6-FLUORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "JPKQRQOQMFCIJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H3Cl2F7N4O4/c14-5-1-4(13(20,21)22)10(16)24-11(5)23-8-6(25(27)28)2-3(12(17,18)19)7(15)9(8)26(29)30/h1-2H,(H,23,24)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2nc(F)c(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3250518, "pref_name": "GLUCOSE PENTAISOVALERATE", "inchikey": "QDHUFMQUDACIBI-UBCPROJESA-N", "inchi": "InChI=1S/C31H52O11/c1-17(2)11-23(32)37-16-22-28(39-24(33)12-18(3)4)29(40-25(34)13-19(5)6)30(41-26(35)14-20(7)8)31(38-22)42-27(36)15-21(9)10/h17-22,28-31H,11-16H2,1-10H3/t22-,28-,29+,30-,31+/m0/s1", "smiles": "CC(C)CC(=O)OC[C@@H]1O[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@H]1OC(=O)CC(C)C"}, {"compound_id": 3439789, "pref_name": "8-(4-FLUOROBENZYLOXY)-5,6-DIHYDRO-4HBENZO[F][1,2,4]TRIAZOLO[4,3-A]AZEPINE", "inchikey": "JWFFOEFDHLFIQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16FN3O/c19-15-6-4-13(5-7-15)11-23-16-8-9-17-14(10-16)2-1-3-18-21-20-12-22(17)18/h4-10,12H,1-3,11H2", "smiles": "Fc1ccc(COc2ccc3c(CCCc4nncn34)c2)cc1"}, {"compound_id": 3199016, "pref_name": "3-(2,6-DICHLOROPHENYL)-3-OXOPROPIONONITRILE", "inchikey": "KCHWJFVEFMTLFE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H5Cl2NO/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3H,4H2", "smiles": "N#CCC(=O)C=1C(Cl)=CC=CC1Cl"}, {"compound_id": 3457268, "pref_name": "1-(5-((2-BENZOYL-5-BROMOPHENOXY)METHYL)-1,3,4-OXADIAZOL-2-YL)-4-(3-BROMOPHENYL)-3-CHLOROAZETIDIN-2-ONE", "inchikey": "VOCPBUJTMPFOAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16Br2ClN3O4/c26-16-8-4-7-15(11-16)22-21(28)24(33)31(22)25-30-29-20(35-25)13-34-19-12-17(27)9-10-18(19)23(32)14-5-2-1-3-6-14/h1-12,21-22H,13H2", "smiles": "ClC1C(N(C1=O)c2oc(COc3cc(Br)ccc3C(=O)c4ccccc4)nn2)c5cccc(Br)c5"}, {"compound_id": 3240328, "pref_name": "ERYSOVINE", "inchikey": "IHPMURIXWRKEKD-KSSFIOAISA-N", "smiles": "CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)O)OC)C=C1"}, {"compound_id": 3232976, "pref_name": "BETHAMETHASONE", "inchikey": "UREBDLICKHMUKA-DVTGEIKXSA-N", "inchi": "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1", "smiles": "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C"}, {"compound_id": 3195094, "pref_name": "N,N'-ANTHRAQUINONE-1,5-DIYLDI(OXAMIC ACID)", "inchikey": "LNDNGSJOTCICSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10N2O8/c21-13-7-3-1-5-9(19-15(23)17(25)26)11(7)14(22)8-4-2-6-10(12(8)13)20-16(24)18(27)28/h1-6H,(H,19,23)(H,20,24)(H,25,26)(H,27,28)", "smiles": "OC(=O)C(=O)Nc1cccc2c1C(=O)c1cccc(NC(=O)C(=O)O)c1C2=O"}, {"compound_id": 3441784, "pref_name": "S,S'-DECANE-1,10-DIYL O,O,O',O'-TETRAETHYL DIPHOSPHOROTHIOATE", "inchikey": "PXYLKSPZXNBOGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H40O6P2S2/c1-5-21-25(19,22-6-2)27-17-15-13-11-9-10-12-14-16-18-28-26(20,23-7-3)24-8-4/h5-18H2,1-4H3", "smiles": "CCOP(=O)(OCC)SCCCCCCCCCCSP(=O)(OCC)OCC"}, {"compound_id": 3251296, "pref_name": "BENZO[1,2-C:4,5-C']DIPYRROLE-1,3,5,7(2H,6H)-TETRONE", "inchikey": "UGQZLDXDWSPAOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4N2O4/c13-7-3-1-4-6(10(16)12-8(4)14)2-5(3)9(15)11-7/h1-2H,(H,11,13,15)(H,12,14,16)", "smiles": "O=c1[nH]c(=O)c2cc3c(cc12)c(=O)[nH]c3=O"}, {"compound_id": 3234115, "pref_name": "METHYL 9,10-DIHYDROXYOCTADECANOATE", "inchikey": "RITHLQKJQSKUAO-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38O4/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3", "smiles": "O=C(OC)CCCCCCCC(O)C(O)CCCCCCCC"}, {"compound_id": 3232924, "pref_name": "TIN, DIOCTYLBIS(2,4-PENTANEDIONATO-\u039aO2,\u039aO4)-", "inchikey": "YIMYUGFRPUNGOM-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H22O5S/c1-11(10-15(2,3)4)9-14(16)20-12-5-7-13(8-6-12)21(17,18)19/h5-8,11H,9-10H2,1-4H3,(H,17,18,19)/p-1", "smiles": "CC(CC(=O)Oc1ccc(cc1)S(=O)(=O)[O-])CC(C)(C)C"}, {"compound_id": 3448459, "pref_name": "ISOPROPYL METHYL(METHYL(3-METHYL-4-NITROPHENOXY)PHOSPHOROTHIOYL)CARBAMATE", "inchikey": "WYUQVLHSDWRLNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N2O5PS/c1-9(2)19-13(16)14(4)21(5,22)20-11-6-7-12(15(17)18)10(3)8-11/h6-9H,1-5H3", "smiles": "CC(C)OC(=O)N(C)P(=S)(C)Oc1ccc(c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3224447, "pref_name": "GLYCERIDES, C16 DI", "inchikey": "RGROBSGNJZWWRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCC"}, {"compound_id": 3459597, "pref_name": "(2S,4AR,8R,8AR)-4,7-DIMETHYL-2-(2,4,6-TRIMETHOXYPHENYL)-3,4,4A,5,8,8A-HEXAHYDRO-2H-CHROMENE-4,8-DIOL", "inchikey": "MUKXFOHIRNSOFT-LMHTWKIVSA-N", "inchi": "InChI=1S/C20H28O6/c1-11-6-7-13-19(18(11)21)26-16(10-20(13,2)22)17-14(24-4)8-12(23-3)9-15(17)25-5/h6,8-9,13,16,18-19,21-22H,7,10H2,1-5H3/t13-,16+,18-,19-,20?/m1/s1", "smiles": "COc1cc(OC)c([C@@H]2CC(C)(O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)c(OC)c1"}, {"compound_id": 3444719, "pref_name": "9-(4-CYANOPHENYL)-3,6-DIMETHYL-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "ZZOOAIVRMDADPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O2/c1-12-7-16-21(18(25)9-12)20(15-5-3-14(11-23)4-6-15)22-17(24-16)8-13(2)10-19(22)26/h3-6,12-13,20,24H,7-10H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4ccc(cc4)C#N)C(=O)CC(C)C3"}, {"compound_id": 3231983, "pref_name": "ETHYL 5-(2-HYDROXYPROPAN-2-YL)-2-PROPYL-1H-IMIDAZOLE-4-CARBOXYLATE", "inchikey": "KZBJJAFGNMRRHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O3/c1-5-7-8-13-9(11(15)17-6-2)10(14-8)12(3,4)16/h16H,5-7H2,1-4H3,(H,13,14)", "smiles": "CCCc1nc(C(=O)OCC)c([nH]1)C(C)(C)O"}, {"compound_id": 3193833, "pref_name": "N,1-DIMETHYL-3,3-DIPHENYLPROPYLAMINE", "inchikey": "BYWYKUFIAOQZIV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H21N/c1-14(18-2)13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2)CC(NC)C"}, {"compound_id": 3440694, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-5-(5-(4-(TRIFLUOROMETHYL)PHENYL)THIOPHEN-2-YL)-1H-1,2,4-TRIAZOLE", "inchikey": "SUTPMEACNMEPIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12ClF4N3S/c1-28-19(26-18(27-28)17-13(21)3-2-4-14(17)22)16-10-9-15(29-16)11-5-7-12(8-6-11)20(23,24)25/h2-10H,1H3", "smiles": "Cn1nc(nc1c2ccc(s2)c3ccc(cc3)C(F)(F)F)c4c(F)cccc4Cl"}, {"compound_id": 3199268, "pref_name": "SULFONAMIDES, C4-8-ALKANE, PERFLUORO, N-[3-(DIMETHYLAMINO)PROPYL], REACTION PRODUCTS WITH ACRYLIC ACID", "inchikey": "ISGGQMLKHAZRBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18F9N2O4S/c1-23(2,7-4-8(24)25)6-3-5-22-28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,3-7H2,1-2H3,(H,24,25)", "smiles": "C[N](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(O)=O"}, {"compound_id": 3262109, "pref_name": "N2 C13 ALKANOLAMIDE", "inchikey": "GNIFNHHDIHBOSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17(21)18(13-15-19)14-16-20/h19-20H,2-16H2,1H3", "smiles": "OCCN(CCO)C(CCCCCCCCCCCC)=O"}, {"compound_id": 3437756, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(2-CHLOROPHENYL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "WZXZPQPQHORWBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl2N2O7S/c1-3-32-21(27)19-17(13-9-5-7-11-15(13)23)26(25-29)18(14-10-6-8-12-16(14)24)20(34(19,30)31)22(28)33-4-2/h5-12,17-20H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2ccccc2Cl)c3ccccc3Cl"}, {"compound_id": 3202230, "pref_name": "2-METHYL-4-METHYLIDENE-6-PHENYLTETRAHYDRO-2H-PYRAN", "inchikey": "GXXCNAPXUOUUFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O/c1-10-8-11(2)14-13(9-10)12-6-4-3-5-7-12/h3-7,11,13H,1,8-9H2,2H3", "smiles": "CC1CC(=C)CC(O1)c2ccccc2"}, {"compound_id": 3453396, "pref_name": "(2S,3S)-ETHYL 2-CINNAMAMIDO-3-METHYLPENTANOATE", "inchikey": "YTLDYJJQHDWADP-XPMIASGBSA-N", "inchi": "InChI=1S/C17H23NO3/c1-4-13(3)16(17(20)21-5-2)18-15(19)12-11-14-9-7-6-8-10-14/h6-13,16H,4-5H2,1-3H3,(H,18,19)/b12-11+/t13-,16-/m0/s1", "smiles": "CCOC(=O)[C@@H](NC(=O)\\C=C\\c1ccccc1)[C@@H](C)CC"}, {"compound_id": 3454114, "pref_name": "N,N-DIETHYL-N'-TOSYLDECANIMIDAMIDE", "inchikey": "XNQMQSPTPIXTPH-DQRAZIAOSA-N", "inchi": "InChI=1S/C21H36N2O2S/c1-5-8-9-10-11-12-13-14-21(23(6-2)7-3)22-26(24,25)20-17-15-19(4)16-18-20/h15-18H,5-14H2,1-4H3/b22-21-", "smiles": "CCCCCCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(CC)CC"}, {"compound_id": 3209083, "pref_name": "PHENYLHYDRAZINE", "inchikey": "HKOOXMFOFWEVGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2", "smiles": "NNc1ccccc1"}, {"compound_id": 3213950, "pref_name": "6-CHLOROHEXAN-2-ONE", "inchikey": "CMDIDTNMHQUVPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3", "smiles": "CC(=O)CCCCCl"}, {"compound_id": 3205022, "pref_name": "BIS(2-HYDROXYETHYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "OPVXPOIGBSHXNM-UHFFFAOYSA-M", "inchi": "InChI=1/C6H16NO2.ClH/c1-7(2,3-5-8)4-6-9;/h8-9H,3-6H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](C)(C)CCO"}, {"compound_id": 3430804, "pref_name": "ISOCORYDINE", "inchikey": "QELDJEKNFOQJOY-ZDUSSCGKSA-N", "inchi": "InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1", "smiles": "COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)c2c1O"}, {"compound_id": 3253893, "pref_name": "DISODIUM 1-[2-(CARBOXYMETHOXY)ETHYL]-1-(CARBOXYMETHYL)-2-HEPTYL-4,5-DIHYDRO-1H-IMIDAZOLIUM HYDROXIDE", "inchikey": "IJOBQWAGGNHDEV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28N2O5.2Na.H2O/c1-2-3-4-5-6-7-14-17-8-9-18(14,12-15(19)20)10-11-23-13-16(21)22;;;/h2-13H2,1H3,(H-,19,20,21,22);;;1H2/q;2*+1;", "smiles": "[Na+].[Na+].[OH-].O=C(O)COCC[N+]1(C(=NCC1)CCCCCCC)CC(=O)O"}, {"compound_id": 3224303, "pref_name": "4-(4-SULFOPHENYL)HEPTANEDIOIC ACID", "inchikey": "HOTNRZRMYIRTPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O7S/c14-12(15)7-3-10(4-8-13(16)17)9-1-5-11(6-2-9)21(18,19)20/h1-2,5-6,10H,3-4,7-8H2,(H,14,15)(H,16,17)(H,18,19,20)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCC(=O)O)CCC(=O)O"}, {"compound_id": 3455618, "pref_name": "1-ISOBUTYL-5-(4-PHENOXYPHENYL)IMIDAZOLE", "inchikey": "BNIHWBYFJFBPSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O/c1-15(2)13-21-14-20-12-19(21)16-8-10-18(11-9-16)22-17-6-4-3-5-7-17/h3-12,14-15H,13H2,1-2H3", "smiles": "CC(C)Cn1cncc1c2ccc(Oc3ccccc3)cc2"}, {"compound_id": 3208246, "pref_name": "4,8-DICHLOROQUINOLINE", "inchikey": "SDPCOMBBZFETLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Cl2N/c10-7-4-5-12-9-6(7)2-1-3-8(9)11/h1-5H", "smiles": "Clc1cccc2c(Cl)ccnc12"}, {"compound_id": 3210587, "pref_name": "1,3,8-TRIAZASPIRO[4.5]DECANE-2,4-DIONE, 7,7,9,9-TETRAMETHYL-3-OCTYL-8-(PHENYLMETHYL)-", "inchikey": "WBDYFYYVULBFHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H41N3O2/c1-6-7-8-9-10-14-17-28-22(30)26(27-23(28)31)19-24(2,3)29(25(4,5)20-26)18-21-15-12-11-13-16-21/h11-13,15-16H,6-10,14,17-20H2,1-5H3,(H,27,31)", "smiles": "CCCCCCCCN1C(=O)NC2(CC(C)(C)N(Cc3ccccc3)C(C)(C)C2)C1=O"}, {"compound_id": 2321096, "pref_name": "ALBITIAZOLIUM BROMIDE", "inchikey": "AFJCGBHHSKAACR-UHFFFAOYSA-L", "inchi": "InChI=1S/C24H42N2O2S2.2BrH/c1-21-23(13-17-27)29-19-25(21)15-11-9-7-5-3-4-6-8-10-12-16-26-20-30-24(14-18-28)22(26)2;;/h19-20,27-28H,3-18H2,1-2H3;2*1H/q+2;;/p-2", "smiles": "Cc1c(CCO)sc[n+]1CCCCCCCCCCCC[n+]1csc(CCO)c1C.[Br-].[Br-]"}, {"compound_id": 3208614, "pref_name": "GAMMA-GLUTAMYLCYSTEINE", "inchikey": "RITKHVBHSGLULN-WHFBIAKZSA-N", "inchi": "InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1", "smiles": "O=C(O)C(NC(=O)CCC(C(=O)O)N)CS"}, {"compound_id": 3459670, "pref_name": "(E)-3-(5-(BENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "IUAWKAHKUHSXAL-YBFXNURJSA-N", "inchi": "InChI=1S/C18H11N3O3/c22-17-14(10-13-8-4-5-9-15(13)23-17)16-20-21-18(24-16)19-11-12-6-2-1-3-7-12/h1-11H/b19-11+", "smiles": "O=C1Oc2ccccc2C=C1c3oc(\\N=C\\c4ccccc4)nn3"}, {"compound_id": 3260665, "pref_name": "1-(6-(2-(DIMETHYLAMINO)ETHOXY)-4,7-DIMETHOXY-5-BENZOFURYL)ETHAN-1-ONE", "inchikey": "KDDOADRHLRPEJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO5/c1-10(18)12-13(19-4)11-6-8-21-14(11)16(20-5)15(12)22-9-7-17(2)3/h6,8H,7,9H2,1-5H3", "smiles": "COc1c2occc2c(OC)c(C(=O)C)c1OCCN(C)C"}, {"compound_id": 3224659, "pref_name": "ETHYL 3-CYCLOPROPYL-3-OXOPROPANOATE", "inchikey": "LFSVADABIDBSBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O3/c1-2-11-8(10)5-7(9)6-3-4-6/h6H,2-5H2,1H3", "smiles": "CCOC(=O)CC(=O)C1CC1"}, {"compound_id": 2126471, "pref_name": "DIHYDRALAZINE", "inchikey": "VQKLRVZQQYVIJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N6/c9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7/h1-4H,9-10H2,(H,11,13)(H,12,14)", "smiles": "N/N=c1\\[nH][nH]/c(=N\\N)c2ccccc12"}, {"compound_id": 3200775, "pref_name": "MIDAFLUR", "inchikey": "KYWMWUUMCDZISK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F12N3/c8-4(9,10)2(5(11,12)13)1(20)21-3(22-2,6(14,15)16)7(17,18)19/h22H,(H2,20,21)", "smiles": "NC1=NC(NC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3458791, "pref_name": "2-(4-BROMOBENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-1,3,4-OXADIAZOLE", "inchikey": "ITQMRLNYMLPAGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14BrN3O3S2/c1-9(2)12-7-23-14(17-12)13-18-19-15(22-13)24(20,21)8-10-3-5-11(16)6-4-10/h3-7,9H,8H2,1-2H3", "smiles": "CC(C)c1csc(n1)c2oc(nn2)S(=O)(=O)Cc3ccc(Br)cc3"}, {"compound_id": 3237754, "pref_name": "1,3-DIOXO-1H,3H-NAPHTHO[1,8-CD]PYRAN-6,7-DICARBOXYLIC ACID", "inchikey": "YQXRNSHBINARCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6O7/c15-11(16)5-1-3-7-10-8(14(20)21-13(7)19)4-2-6(9(5)10)12(17)18/h1-4H,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1ccc2C(=O)OC(=O)c3ccc(C(O)=O)c1c23"}, {"compound_id": 3216105, "pref_name": "1-METHYL-3-(2,6,6-TRIMETHYLCYCLOHEX-2-ENYL)ALLYL ISOBUTYRATE", "inchikey": "JRQIZSZWXIIECX-MDZDMXLPSA-N", "inchi": "InChI=1/C17H28O2/c1-12(2)16(18)19-14(4)9-10-15-13(3)8-7-11-17(15,5)6/h8-10,12,14-15H,7,11H2,1-6H3", "smiles": "O=C(OC(C=CC1C(=CCCC1(C)C)C)C)C(C)C"}, {"compound_id": 3195481, "pref_name": "4-THIAZOLIDINONE, 3-PROPYL-2-THIOXO-", "inchikey": "KKDLWQFJOGDMBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NOS2/c1-2-3-7-5(8)4-10-6(7)9/h2-4H2,1H3", "smiles": "CCCN1C(=O)CSC1=S"}, {"compound_id": 3258474, "pref_name": "HEXA-1,5-DIEN-3-OL", "inchikey": "SZYLTIUVWARXOO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O/c1-3-5-6(7)4-2/h3-4,6-7H,1-2,5H2", "smiles": "OC(C=C)CC=C"}, {"compound_id": 3224109, "pref_name": "3'-METHOXYPROPIOPHENONE", "inchikey": "LPDJHUUWTGXTCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3", "smiles": "CCC(=O)c1cc(OC)ccc1"}, {"compound_id": 3223034, "pref_name": "N-ETHYL-2-NITROANILINE", "inchikey": "CQIKVOWCSGXCCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-2-9-7-5-3-4-6-8(7)10(11)12/h3-6,9H,2H2,1H3", "smiles": "CCNc1ccccc1[N+](=O)[O-]"}, {"compound_id": 3446576, "pref_name": "O-2,6-DICHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLAMINO)PHENYL O-ETHYL S-PROPYL PHOSPHOROTHIOATE", "inchikey": "PKHLWAJYFJMQAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl3F3N2O3PS/c1-3-5-30-29(26,27-4-2)28-15-12(18)7-11(8-13(15)19)25-16-14(20)6-10(9-24-16)17(21,22)23/h6-9H,3-5H2,1-2H3,(H,24,25)", "smiles": "CCCSP(=O)(OCC)Oc1c(Cl)cc(Nc2ncc(cc2Cl)C(F)(F)F)cc1Cl"}, {"compound_id": 3446838, "pref_name": "4-CHLORO-3-NITRO-BENZOIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER", "inchikey": "ALSVTFPOQSYICE-ILMRHPAMSA-N", "inchi": "InChI=1S/C33H22ClN3O9/c1-42-27-10-16(8-23-30(27)36-22-5-3-2-4-21(22)35-23)28-17-11-25-26(45-14-44-25)12-18(17)31(19-13-43-33(39)29(19)28)46-32(38)15-6-7-20(34)24(9-15)37(40)41/h2-12,19,28-29,31H,13-14H2,1H3/t19-,28+,29-,31+/m0/s1", "smiles": "COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](OC(=O)c6ccc(Cl)c(c6)[N+](=O)[O-])c7cc8OCOc8cc47"}, {"compound_id": 3447594, "pref_name": "2-METHYL-1-PHENYL-3-(1H-PYRROL-2-YL)PROPANE-1,3-DIONE", "inchikey": "LJKHVEQOFMKYQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c1-10(14(17)12-8-5-9-15-12)13(16)11-6-3-2-4-7-11/h2-10,15H,1H3", "smiles": "CC(C(=O)c1ccccc1)C(=O)c2ccc[nH]2"}, {"compound_id": 3428210, "pref_name": "FORMIC ACID", "inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)", "smiles": "OC=O"}, {"compound_id": 3200750, "pref_name": "N,N',N''-TRIS(3-DIMETHYLAMINOPROPYL)HEXAHYDRO-S-TRIAZINE", "inchikey": "FZQMJOOSLXFQSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H42N6/c1-19(2)10-7-13-22-16-23(14-8-11-20(3)4)18-24(17-22)15-9-12-21(5)6/h7-18H2,1-6H3", "smiles": "CN(C)CCCN1CN(CCCN(C)C)CN(CCCN(C)C)C1"}, {"compound_id": 3448534, "pref_name": "3-METHYL-4-PENTYLFURAN-2,5-DIONE", "inchikey": "GCQOSEKSWKUYAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-3-4-5-6-8-7(2)9(11)13-10(8)12/h3-6H2,1-2H3", "smiles": "CCCCCC1=C(C)C(=O)OC1=O"}, {"compound_id": 3253297, "pref_name": "DOPAMINE 4- D-GLUCURONIDE", "inchikey": "CQASRCDNLNMIJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)", "smiles": "c1cc(c(cc1CCN)O)OC1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3243955, "pref_name": "DL-A-METHYLLEUCINE", "inchikey": "ARSWQPLPYROOBG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)", "smiles": "O=C(O)C(N)(C)CC(C)C"}, {"compound_id": 3238755, "pref_name": "2,3-DIHYDROXYPROPYL PENTADECANOATE", "inchikey": "QSKPZDMBULYMDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h17,19-20H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCC(=O)OCC(O)CO"}, {"compound_id": 3215813, "pref_name": "METHYL 2-NAPHTHYLOXYACETATE", "inchikey": "AMURPBCUFDCTEW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12O3/c1-15-13(14)9-16-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,9H2,1H3", "smiles": "O=C(OC)COC=1C=CC=2C=CC=CC2C1"}, {"compound_id": 3439400, "pref_name": "8-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL-1,3-DIMETHYL-1H-PURINE-2,6(3H, 7H)-DIONE", "inchikey": "XELPCPXHVIAGCG-OBGWFSINSA-N", "inchi": "InChI=1S/C10H12N10O2/c1-19-7-4(8(21)20(2)10(19)22)13-9(14-7)18-15-3-5(11)16-17-6(3)12/h1-2H3,(H,13,14)(H5,11,12,16,17)/b18-15+", "smiles": "CN1C(=O)N(C)c2nc(N=Nc3c(N)n[nH]c3N)[nH]c2C1=O"}, {"compound_id": 3213031, "pref_name": "TETRADECANEDIOIC ACID", "inchikey": "HQHCYKULIHKCEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)", "smiles": "OC(=O)CCCCCCCCCCCCC(O)=O"}, {"compound_id": 3427362, "pref_name": "3-(2-DIETHYLAMINO-ETHOXY)-5A,11A-DIHYDRO-BENZO[B]NAPHTHO[2,3-D]FURAN-6,11-DIONE ", "inchikey": "HRGYVYLNOUCSJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO4/c1-3-23(4-2)11-12-26-14-9-10-17-18(13-14)27-22-19(17)20(24)15-7-5-6-8-16(15)21(22)25/h5-10,13,19,22H,3-4,11-12H2,1-2H3", "smiles": "CCN(CC)CCOc1ccc2C3C(Oc2c1)C(=O)c4ccccc4C3=O"}, {"compound_id": 2128090, "pref_name": "ROSTAFUROXIN", "inchikey": "AEAPORIZZWBIEX-DTBDINHYSA-N", "inchi": "InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1", "smiles": "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(c3ccoc3)CC[C@]12O"}, {"compound_id": 3459653, "pref_name": "12(H)-QUINO[3,4-B][1,4]BENZOTHIAZINE", "inchikey": "PCJUZVZEBDPWTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2S/c1-2-6-11-10(5-1)15-14(9-16-11)18-13-8-4-3-7-12(13)17-15/h1-9,17H", "smiles": "N1c2ccccc2Sc3cnc4ccccc4c13"}, {"compound_id": 3195885, "pref_name": "4,4'-(DIPHENYLMETHYLENE)BIS[1,1-DIMETHYLSEMICARBAZIDE]", "inchikey": "PFQVHUOGUNMCEF-UHFFFAOYSA-N", "inchi": "InChI=1/C19H26N6O2/c1-24(2)22-17(26)20-19(15-11-7-5-8-12-15,16-13-9-6-10-14-16)21-18(27)23-25(3)4/h5-14H,1-4H3,(H2,20,22,26)(H2,21,23,27)", "smiles": "O=C(NN(C)C)NC(NC(=O)NN(C)C)(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3195202, "pref_name": "13-DECYL-1,4,7,10-TETRAOXA-13-AZACYCLOPENTADECANE", "inchikey": "OQYMCCVEJUOMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO4/c1-2-3-4-5-6-7-8-9-10-21-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h2-20H2,1H3", "smiles": "CCCCCCCCCCN1CCOCCOCCOCCOCC1"}, {"compound_id": 3215903, "pref_name": "THIONAZIN OXYGEN ANALOG", "inchikey": "HMFWESVGJAXCEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N2O4P/c1-3-12-15(11,13-4-2)14-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3", "smiles": "CCO[P](=O)(OCC)Oc1cnccn1"}, {"compound_id": 2124233, "pref_name": "IBANDRONATE SODIUM", "inchikey": "VBDRTGFACFYFCT-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H23NO7P2.Na.H2O/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);;1H2/q;+1;/p-1", "smiles": "CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+]"}, {"compound_id": 3438806, "pref_name": "9-(4-CYCLOHEXYLPIPERAZINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "KGYGBVXXTVOCBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N3O2S/c27-22-20-15-29-13-8-18(20)19-14-16(6-7-21(19)24-22)23(28)26-11-9-25(10-12-26)17-4-2-1-3-5-17/h6-7,14,17H,1-5,8-13,15H2,(H,24,27)", "smiles": "O=C(N1CCN(CC1)C2CCCCC2)c3ccc4NC(=O)C5=C(CCSC5)c4c3"}, {"compound_id": 3215333, "pref_name": "1-CHLOROTETRADECANE", "inchikey": "RNHWYOLIEJIAMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3", "smiles": "CCCCCCCCCCCCCCCl"}, {"compound_id": 3246388, "pref_name": "DICHLORODIPHENYLSTANNANE", "inchikey": "ISXUHJXWYNONDI-UHFFFAOYSA-L", "inchi": "InChI=1/2C6H5.2ClH.Sn/c2*1-2-4-6-5-3-1;;;/h2*1-5H;2*1H;/q;;;;+2/p-2/rC12H10Cl2Sn/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "Cl[Sn](Cl)(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3222145, "pref_name": "BENZONITRILE, M-BROMO-", "inchikey": "STXAVEHFKAXGOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H", "smiles": "Brc1cccc(c1)C#N"}, {"compound_id": 3449781, "pref_name": "N-ISOBUTYL-3-(4-PHENOXYPHENOXY)PROPAN-1-AMINE", "inchikey": "AMXHWYVGCAVKJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO2/c1-16(2)15-20-13-6-14-21-17-9-11-19(12-10-17)22-18-7-4-3-5-8-18/h3-5,7-12,16,20H,6,13-15H2,1-2H3", "smiles": "CC(C)CNCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3257035, "pref_name": "2-METHYLTHIAZOLE", "inchikey": "VZWOXDYRBDIHMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3", "smiles": "Cc1nccs1"}, {"compound_id": 3254122, "pref_name": 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"InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1", "smiles": "CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O"}, {"compound_id": 3231486, "pref_name": "17,21-DIHYDROXYPREGN-4-ENE-3,11,20-TRIONE 21-PALMITATE", "inchikey": "SGPYSHWNKTXSMU-DEOBSOAFSA-N", "inchi": "InChI=1/C37H58O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(41)43-26-32(40)37(42)23-21-30-29-19-18-27-24-28(38)20-22-35(27,2)34(29)31(39)25-36(30,37)3/h24,29-30,34,42H,4-23,25-26H2,1-3H3", "smiles": "O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C)CCCCCCCCCCCCCCC"}, {"compound_id": 3460662, "pref_name": "2-(4-CHLOROPHENYL)-3-[4-(4-HYDROXY-6-METHYL-2-OXO-2H-PYRAN-3-YL)-1,3-THIAZOL-2-YL]-1,3-THIAZOLIDIN-4-ONE", "inchikey": "PXSVWAQLXYJDOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN2O4S2/c1-9-6-13(22)15(17(24)25-9)12-7-27-18(20-12)21-14(23)8-26-16(21)10-2-4-11(19)5-3-10/h2-7,16,22H,8H2,1H3", "smiles": "CC1=CC(=C(C(=O)O1)c2csc(n2)N3C(SCC3=O)c4ccc(Cl)cc4)O"}, {"compound_id": 3251026, "pref_name": "4-NONENE", "inchikey": "KPADFPAILITQBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h7,9H,3-6,8H2,1-2H3/b9-7+", "smiles": "CCCC/C=C/CCC"}, {"compound_id": 3254277, "pref_name": "SULFAN BLUE", "inchikey": "SJEYSFABYSGQBG-UHFFFAOYSA-M", "inchi": "InChI=1/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1", "smiles": "[Na+].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3247159, "pref_name": "4,4,7,7-TETRAETHOXY-3,8-DIOXA-4,7-DISILADECANE", "inchikey": "IZRJPHXTEXTLHY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H34O6Si2/c1-7-15-21(16-8-2,17-9-3)13-14-22(18-10-4,19-11-5)20-12-6/h7-14H2,1-6H3", "smiles": "O(CC)[Si](OCC)(OCC)CC[Si](OCC)(OCC)OCC"}, {"compound_id": 3227695, "pref_name": "FLUPERAMIDE", "inchikey": "WPYGCZCMGMVGNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32ClF3N2O2/c1-35(2)27(37)29(22-9-5-3-6-10-22,23-11-7-4-8-12-23)17-20-36-18-15-28(38,16-19-36)24-13-14-26(31)25(21-24)30(32,33)34/h3-14,21,38H,15-20H2,1-2H3", "smiles": "CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)c(c2)C(F)(F)F)(c3ccccc3)c4ccccc4"}, {"compound_id": 3456309, "pref_name": "2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)-N-(2-OXO-2-(PROPYLAMINO)ETHYL)PROPANAMIDE", "inchikey": "LOUAELYRYPKKDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21Cl2N3O4/c1-3-8-22-17(25)11-23-18(26)12(2)27-14-4-6-15(7-5-14)28-19-16(21)9-13(20)10-24-19/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,22,25)(H,23,26)", "smiles": "CCCNC(=O)CNC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 3216207, "pref_name": "N,N'-BIS(DIMETHYLPHENYL)GUANIDINE", "inchikey": "SQDYIZWEQGMDFO-UHFFFAOYSA-N", "inchi": "InChI=1/C17H21N3/c1-11-7-5-9-15(13(11)3)19-17(18)20-16-10-6-8-12(2)14(16)4/h5-10H,1-4H3,(H3,18,19,20)", "smiles": "N=C(NC1=CC=CC(=C1C)C)NC2=CC=CC(=C2C)C"}, {"compound_id": 3248762, "pref_name": "1,1':3',1''-TERPHENYL, 5'-PHENYL-", "inchikey": "SXWIAEOZZQADEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-18H", "smiles": "c1ccc(cc1)c1cc(cc(c1)c1ccccc1)c1ccccc1"}, {"compound_id": 3213108, "pref_name": "DIETHYL 2-[(3-CYCLOHEXYL-3-HYDROXYPROPYL)AMINO]NONANEDIOATE", "inchikey": "DWBUWRWBSIVVAH-UHFFFAOYSA-N", "inchi": "InChI=1/C22H41NO5/c1-3-27-21(25)15-11-6-5-10-14-19(22(26)28-4-2)23-17-16-20(24)18-12-8-7-9-13-18/h18-20,23-24H,3-17H2,1-2H3", "smiles": "O=C(OCC)CCCCCCC(NCCC(O)C1CCCCC1)C(=O)OCC"}, {"compound_id": 3229466, "pref_name": "4-(2,3-EPOXYPROPYL)MORPHOLINE", "inchikey": "KKWQCCPQBCHJBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO2/c1-3-9-4-2-8(1)5-7-6-10-7/h7H,1-6H2", "smiles": "O1CCN(CC1)CC2OC2"}, {"compound_id": 3243448, "pref_name": "15ALPHA-HYDROXY-ESTRONE", "inchikey": "FDFNTZDUOBCJMD-OYHJSVMOSA-N", "inchi": "InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)17(18)15(20)9-16(18)21/h3,5,8,13-15,17,19-20H,2,4,6-7,9H2,1H3/t13-,14?,15+,17-,18-/m1/s1", "smiles": "C[C@@]12CC[C@@H]3c4ccc(cc4CCC3[C@@H]2[C@H](CC1=O)O)O"}, {"compound_id": 3202299, "pref_name": "NUCLOMEDONE", "inchikey": "QSKVYHYMQQQAFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O2S/c14-9-3-1-8(2-4-9)7-10-11(17)15-13-16(12(10)18)5-6-19-13/h1-4,10H,5-7H2", "smiles": "Clc1ccc(CC2C(=O)N=C3SCCN3C2=O)cc1"}, {"compound_id": 3459033, "pref_name": "3'-BROMOACETOPHENONE-THIOSEMICARBAZONE", "inchikey": "WJQYKRIBWNZUHM-SDQBBNPISA-N", "inchi": "InChI=1S/C9H10BrN3S/c1-6(12-13-9(11)14)7-3-2-4-8(10)5-7/h2-5H,1H3,(H3,11,13,14)/b12-6-", "smiles": "C\\C(=N\\NC(=S)N)\\c1cccc(Br)c1"}, {"compound_id": 3201310, "pref_name": "TOLDIMFOS", "inchikey": "RQGQCGAOGULZGB-UHFFFAOYSA-O", "inchi": "InChI=1S/C9H12NO2P/c1-7-6-8(10(2)3)4-5-9(7)13(11)12/h4-6H,1-3H3/p+1", "smiles": "CN(C)c1ccc(c(C)c1)[P+](O)=O"}, {"compound_id": 3229908, "pref_name": "DIETHYL (E,E)-3,3'-THIOBISACRYLATE", "inchikey": "WXIVZEGISIHXKT-KQQUZDAGSA-N", "inchi": "InChI=1/C10H14O4S/c1-3-13-9(11)5-7-15-8-6-10(12)14-4-2/h5-8H,3-4H2,1-2H3", "smiles": "O=C(OCC)C=CSC=CC(=O)OCC"}, {"compound_id": 3233963, "pref_name": "2-AMINO-3-METHOXYBENZOIC ACID", "inchikey": "SXOPCLUOUFQBJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)", "smiles": "COC1=CC=CC(=C1N)C(=O)O"}, {"compound_id": 3225698, "pref_name": "BUTANOIC ACID, 3-METHYL-, PENTYL ESTER", "inchikey": "QURFFFCYNQXLCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3", "smiles": "CCCCCOC(=O)CC(C)C"}, {"compound_id": 3452712, "pref_name": "1-(5'-CHLORO-4'-O-BETA-D-GLUCOPYRANOSYLOXY-2'-HYDROXYPHENYL)-3-(3-PYRIDYL)-PROPANE-1,3-DIONE", "inchikey": "GVWPCXMRCSWBJE-OUUBHVDSSA-N", "inchi": "InChI=1S/C20H20ClNO9/c21-11-4-10(13(25)5-12(24)9-2-1-3-22-7-9)14(26)6-15(11)30-20-19(29)18(28)17(27)16(8-23)31-20/h1-4,6-7,16-20,23,26-29H,5,8H2/t16-,17-,18+,19-,20-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cc(O)c(cc2Cl)C(=O)CC(=O)c3cccnc3)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3448237, "pref_name": "5-METHYL-2-(2-PHENYLPROPIONYL)-3(2H)-ISOXAZOLONE", "inchikey": "PNCDWBZYDKOUEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO3/c1-9-8-12(15)14(17-9)13(16)10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3", "smiles": "CC(C(=O)N1OC(=CC1=O)C)c2ccccc2"}, {"compound_id": 3256016, "pref_name": "MANGANESE ADENOSINE TRIPHOSPHATE", "inchikey": "ZKHQWZAMYRWXGA-VTHZCTBJSA-N", "inchi": "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10?/m1/s1", "smiles": "[Mn++].Nc1ncnc2n(cnc12)C3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O"}, {"compound_id": 3211845, "pref_name": "2,4-DINITROMESITYLENE", "inchikey": "OFMLQCPPVSVIDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O4/c1-5-4-6(2)9(11(14)15)7(3)8(5)10(12)13/h4H,1-3H3", "smiles": "Cc1cc(C)c(c(C)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3443313, "pref_name": "N-(4-CHLOROBENZYLIDENE)(PYRIDIN-3-YL)METHANAMINE", "inchikey": "IXJFEZQFFNNUAX-LZYBPNLTSA-N", "inchi": "InChI=1S/C13H11ClN2/c14-13-5-3-11(4-6-13)8-16-10-12-2-1-7-15-9-12/h1-9H,10H2/b16-8+", "smiles": "Clc1ccc(\\C=N\\Cc2cccnc2)cc1"}, {"compound_id": 3228149, "pref_name": "1-METHYL PHENANTHRENE", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3", "smiles": "Cc1cccc2c1ccc1ccccc21"}, {"compound_id": 2125165, "pref_name": "RISPERIDONE", "inchikey": "RAPZEAPATHNIPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3", "smiles": "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2"}, {"compound_id": 3221071, "pref_name": "AMINOFLAVONE, N4', N5-DIHYDROXY", "inchikey": "GEASYZROZMRJJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N2O4/c1-6-13(18)15(21-24)12-10(22)5-11(25-16(12)14(6)19)7-2-3-9(20-23)8(17)4-7/h2-5,20-21,23-24H,1H3", "smiles": "Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)NO)oc2c1F)NO)F"}, {"compound_id": 3215620, "pref_name": "DL-3-(3-FLUOROPHENYL)ALANINE", "inchikey": "VWHRYODZTDMVSS-QMMMGPOBSA-N", "inchi": "InChI=1/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)", "smiles": "O=C(O)C(N)CC=1C=CC=C(F)C1"}, {"compound_id": 3245122, "pref_name": "MESALAMINE HYDROCHLORIDE", "inchikey": "KKRSNTURHSOKTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3.ClH/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3,9H,8H2,(H,10,11);1H", "smiles": "Cl.NC1=CC(C(O)=O)=C(O)C=C1"}, {"compound_id": 3257784, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[3-[(5-OXOOXOLAN-2-YL)METHYL]PHENOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "DPSUQBKEHXAIDY-CHCGNJSTSA-N", "inchi": "InChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10?,12-,13-,14+,15-,17?/m0/s1", "smiles": "c1cc(cc(c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)CC1CCC(=O)O1"}, {"compound_id": 3454965, "pref_name": "(1S,2S,5S)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-BUTYL-5-(4-CHLOROBENZYL)CYCLOPENTANOL", "inchikey": "YDWXBLOQLSPXQY-LNLFQRSKSA-N", "inchi": "InChI=1S/C19H26ClN3O/c1-2-3-4-16-7-8-17(11-15-5-9-18(20)10-6-15)19(16,24)12-23-14-21-13-22-23/h5-6,9-10,13-14,16-17,24H,2-4,7-8,11-12H2,1H3/t16-,17-,19-/m0/s1", "smiles": "CCCC[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn3cncn3"}, {"compound_id": 3250494, "pref_name": "U 56295", "inchikey": "ATEBGFOYQXZUEB-RVDMUPIBSA-N", "inchi": "InChI=1S/C14H28N3O4PS3/c1-11(24-8)15-21-12(18)16(7)25-17(13(2,3)4)22(23)19-9-14(5,6)10-20-22/h9-10H2,1-8H3/b15-11+", "smiles": "CSC(/C)=N/OC(=O)N(C)SN(C(C)(C)C)[P]1(=S)OCC(C)(C)CO1"}, {"compound_id": 3199430, "pref_name": "6-(2-HYDROXYBENZYLAMINO)-9-BETA-D-RIBOFURANOSYLPURINE", "inchikey": "URVCVGNFSZHAOA-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)24/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccccc4O)ncnc23"}, {"compound_id": 3446697, "pref_name": "5-(2-CHLOROBENZYLIDENE)-2-IMINO-3-(4-PHENYLTHIAZOL-2-YL)THIAZOLIDIN-4-ONE", "inchikey": "UHTCQYDSVVXBJZ-RVROMCMOSA-N", "inchi": "InChI=1S/C19H12ClN3OS2/c20-14-9-5-4-8-13(14)10-16-17(24)23(18(21)26-16)19-22-15(11-25-19)12-6-2-1-3-7-12/h1-11,21H/b16-10-,21-18?", "smiles": "Clc1ccccc1\\C=C\\2/SC(=N)N(C2=O)c3nc(cs3)c4ccccc4"}, {"compound_id": 3222729, "pref_name": "GLYCINE, N,N'-1,2-ETHANEDIYLBIS-", "inchikey": "IFQUWYZCAGRUJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)", "smiles": "[O-]C(=O)CNCCNCC(=O)[O-]"}, {"compound_id": 3428927, "pref_name": "1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-6-BUTYLPYRIDIN-2(1H)-ONE ", "inchikey": "RXYDTBOPZHIQFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N5O/c1-2-3-7-19-8-6-11-22(29)28(19)16-17-12-14-18(15-13-17)20-9-4-5-10-21(20)23-24-26-27-25-23/h4-6,8-15H,2-3,7,16H2,1H3,(H,24,25,26,27)", "smiles": "CCCCC1=CC=CC(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3254841, "pref_name": "TRIDECAN-1-YL BENZENESULPHONATE", "inchikey": "KRTNITDCKAVIFI-UHFFFAOYSA-N", "inchi": "InChI=1/C19H32O3S/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-23(20,21)19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3", "smiles": "O=S(=O)(OCCCCCCCCCCCCC)C=1C=CC=CC1"}, {"compound_id": 3220753, "pref_name": "CYCLOSARIN", "inchikey": "SNTRKUOVAPUGAY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14FO2P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3", "smiles": "CP(F)(=O)OC1CCCCC1"}, {"compound_id": 3212386, "pref_name": "4,4'-DECYLIDENEBISPHENOL", "inchikey": "ICYDRUIZSPKQOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-22(18-10-14-20(23)15-11-18)19-12-16-21(24)17-13-19/h10-17,22-24H,2-9H2,1H3", "smiles": "CCCCCCCCCC(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 2323751, "pref_name": "FEBUXOSTAT", "inchikey": "BQSJTQLCZDPROO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)", "smiles": "Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O"}, {"compound_id": 3223899, "pref_name": "(\u00b1)-2,3-BIS(PALMITOYLOXY)PROPYL DIHYDROGEN PHOSPHATE", "inchikey": "PORPENFLTBBHSG-UHFFFAOYSA-N", "inchi": "InChI=1/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)", "smiles": "O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O)CCCCCCCCCCCCCCC"}, {"compound_id": 3203499, "pref_name": "BUTANAMIDE, N,2-DIMETHYL-N-PHENYL-", "inchikey": "LNODIGSABOGNBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-4-10(2)12(14)13(3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3", "smiles": "CCC(C)C(=O)N(C)c1ccccc1"}, {"compound_id": 3243526, "pref_name": "4-(3-ETHYL-5-METHYLCYCLOHEXYLIDENE)-2-BUTEN-1-YL ACETATE", "inchikey": "ULDRZFWQYAWGLO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-4-14-9-12(2)10-15(11-14)7-5-6-8-17-13(3)16/h5-7,12,14H,4,8-11H2,1-3H3", "smiles": "O=C(OCC=CC=C1CC(C)CC(C1)CC)C"}, {"compound_id": 3196628, "pref_name": "TETRAC", "inchikey": "PPJYSSNKSXAVDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)", "smiles": "C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(=O)O"}, {"compound_id": 3439399, "pref_name": "4-OXO-6,8-DIMETHYL-1,4-DIHYDRO-1,2,4-TRIAZINO[4,3-E]PURINE-7,9(6H,8H)-DIONE-3-CARBOXYLICACID", "inchikey": "WLFMDBNTWLSNCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N6O5/c1-14-5-3(6(17)15(2)10(14)21)11-9-13-12-4(8(19)20)7(18)16(5)9/h1-2H3,(H,11,13)(H,19,20)", "smiles": "CN1C(=O)N(C)c2c(nc3NN=C(C(=O)O)C(=O)n23)C1=O"}, {"compound_id": 3234306, "pref_name": "DIHYDROERGOCORNINE", "inchikey": "SEALOBQTUQIVGU-QNIJNHAOSA-N", "inchi": "InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1", "smiles": "CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C"}, {"compound_id": 3208498, "pref_name": "PYRVINIUM CHLORIDE", "inchikey": "BERBZXJLIGDNCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N3/c1-17-15-19(18(2)27(17)23-7-5-4-6-8-23)9-12-22-13-10-20-16-21(25)11-14-24(20)26(22)3/h4-16H,25H2,1-3H3/q+1", "smiles": "[Cl-].Cc1cc(C=Cc2ccc3cc(N)ccc3[n+]2C)c(C)n1c4ccccc4"}, {"compound_id": 3256668, "pref_name": "1,1,3,3,7-PENTAMETHYLINDAN-5-OL", "inchikey": "YUORWRHMCJCLRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-9-6-10(15)7-11-12(9)14(4,5)8-13(11,2)3/h6-7,15H,8H2,1-5H3", "smiles": "Cc1cc(O)cc2c1C(C)(C)CC2(C)C"}, {"compound_id": 3229720, "pref_name": "3-(DIMETHYLAMINO)HEXAHYDRO-2H-AZEPIN-2-ONE", "inchikey": "CFZGIDYCUWFUJR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16N2O/c1-10(2)7-5-3-4-6-9-8(7)11/h7H,3-6H2,1-2H3,(H,9,11)", "smiles": "O=C1NCCCCC1N(C)C"}, {"compound_id": 3192997, "pref_name": "3,3,3-TRICHLORO-2,2-DIHYDROXYPROPIONIC ACID", "inchikey": "IMXRFUZDYLVLKI-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3Cl3O4/c4-3(5,6)2(9,10)1(7)8/h9-10H,(H,7,8)", "smiles": "O=C(O)C(O)(O)C(Cl)(Cl)Cl"}, {"compound_id": 3432584, "pref_name": "SID46501370 ", "inchikey": "CQIWUKVNDXCSFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23N3O3S/c30-25(27-16-19-10-4-1-5-11-19)23-22(18-33-21-14-8-3-9-15-21)29-32-24(23)26(31)28-17-20-12-6-2-7-13-20/h1-15H,16-18H2,(H,27,30)(H,28,31)", "smiles": "O=C(NCc1ccccc1)c2onc(CSc3ccccc3)c2C(=O)NCc4ccccc4"}, {"compound_id": 3452818, "pref_name": "(Z)-(1-(4-AZIDOPHENYL)HEX-1-ENE-1,2-DIYL)DIBENZENE", "inchikey": "IQOUXWJLWZCUKZ-VHXPQNKSSA-N", "inchi": "InChI=1S/C24H23N3/c1-2-3-14-23(19-10-6-4-7-11-19)24(20-12-8-5-9-13-20)21-15-17-22(18-16-21)26-27-25/h4-13,15-18H,2-3,14H2,1H3/b24-23-", "smiles": "CCCC\\C(=C(/c1ccccc1)\\c2ccc(cc2)N=[N+]=[N-])\\c3ccccc3"}, {"compound_id": 3239712, "pref_name": "SULFUR TRIOXIDE", "inchikey": "AKEJUJNQAAGONA-UHFFFAOYSA-N", "inchi": "InChI=1/O3S/c1-4(2)3", "smiles": "O=S(=O)=O"}, {"compound_id": 3434224, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N-ETHYL-6-ISOPROPOXY-1-METHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "YAVYJNPMLOVTSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClN4O3/c1-5-21(11-13-6-8-15(18)19-10-13)17-14(22(23)24)7-9-16(20(17)4)25-12(2)3/h6,8,10,12,16H,5,7,9,11H2,1-4H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CCC(OC(C)C)N2C)[N+](=O)[O-]"}, {"compound_id": 3458312, "pref_name": "4-(4-(1H-IMIDAZOL-1-YL)PHENYL)-6-(2,3,4-TRICHLOROPHENYL)-PYRIMIDIN-2-AMINE", "inchikey": "BKXCVGRRBCAWIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl3N5/c20-14-6-5-13(17(21)18(14)22)16-9-15(25-19(23)26-16)11-1-3-12(4-2-11)27-8-7-24-10-27/h1-10H,(H2,23,25,26)", "smiles": "Nc1nc(cc(n1)c2ccc(Cl)c(Cl)c2Cl)c3ccc(cc3)n4ccnc4"}, {"compound_id": 3439720, "pref_name": "6-BROMO-3-(6-(2,6-DICHLOROPHENYL)-2-(MORPHOLINOMETHYLAMINO)PYRIMIDIN-4-YL)-2H-CHROMEN-2-ONE", "inchikey": "GJPVBEWQTVJBTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19BrCl2N4O3/c25-15-4-5-21-14(10-15)11-16(23(32)34-21)19-12-20(22-17(26)2-1-3-18(22)27)30-24(29-19)28-13-31-6-8-33-9-7-31/h1-5,10-12H,6-9,13H2,(H,28,29,30)", "smiles": "Clc1cccc(Cl)c1c2cc(nc(NCN3CCOCC3)n2)C4=Cc5cc(Br)ccc5OC4=O"}, {"compound_id": 3208265, "pref_name": "2-[METHYL(PHENYLMETHYL)AMINO]ETHYL 3-OXOBUTANOATE", "inchikey": "HPHPTGDPZSEYMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO3/c1-12(16)10-14(17)18-9-8-15(2)11-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3", "smiles": "CC(=O)CC(=O)OCCNCCc1ccccc1"}, {"compound_id": 3223522, "pref_name": "8-BROMOADENINE", "inchikey": "FVXHPCVBOXMRJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4BrN5/c6-5-10-2-3(7)8-1-9-4(2)11-5/h1H,(H3,7,8,9,10,11)", "smiles": "Nc1ncnc2c1[nH]c(Br)n2"}, {"compound_id": 3457655, "pref_name": "N-ETHYL-5-(4-METHOXYPHENYL)-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "DQMLBALDYUWAJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4OS/c1-3-19-18(24)22-17(13-7-9-14(23-2)10-8-13)12-16(21-22)15-6-4-5-11-20-15/h4-11,17H,3,12H2,1-2H3,(H,19,24)", "smiles": "CCNC(=S)N1N=C(CC1c2ccc(OC)cc2)c3ccccn3"}, {"compound_id": 3441721, "pref_name": "5-TERT-BUTYL-N-(4-CHLORO-3-METHYLPHENYL)-PYRAZINE-2-CARBOXAMIDE", "inchikey": "QLXSULPUCDYGKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClN3O/c1-10-7-11(5-6-12(10)17)20-15(21)13-8-19-14(9-18-13)16(2,3)4/h5-9H,1-4H3,(H,20,21)", "smiles": "Cc1cc(NC(=O)c2cnc(cn2)C(C)(C)C)ccc1Cl"}, {"compound_id": 3209660, "pref_name": "(Z)-1,1-DIETHOXYOCT-4-ENE", "inchikey": "XOVJTZPLLLGONX-HJWRWDBZSA-N", "inchi": "InChI=1/C12H24O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h8-9,12H,4-7,10-11H2,1-3H3", "smiles": "O(CC)C(OCC)CCC=CCCC"}, {"compound_id": 3438390, "pref_name": "(S)-3-(8-((DIMETHYLAMINO)METHYL)-6,7,8,9-TETRAHYDROPYRIDO[1,2-A]INDOL-10-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "ZYPFOSZGRDTEPJ-INIZCTEOSA-N", "inchi": "InChI=1S/C25H26N4O2/c1-28(2)15-16-12-13-29-19-11-7-6-10-18(19)21(20(29)14-16)22-23(25(31)27-24(22)30)26-17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H2,26,27,30,31)/t16-/m0/s1", "smiles": "CN(C)C[C@H]1CCn2c(C1)c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc25"}, {"compound_id": 3433652, "pref_name": "4-CHLORO-N-(16-OXOOXACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "ZTFMPPZRMBYDMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32ClNO4S/c22-18-13-15-20(16-14-18)28(25,26)23-19-10-7-5-3-1-2-4-6-8-12-21(24)27-17-9-11-19/h13-16,19,23H,1-12,17H2", "smiles": "Clc1ccc(cc1)S(=O)(=O)NC2CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3427288, "pref_name": "3-(2,4-DIMETHOXY-PHENYL)-1-(4-TRIFLUOROMETHYL-PHENYL)-PROPENONE ", "inchikey": "SSFSCIRMLOMJJF-UXBLZVDNSA-N", "inchi": "InChI=1S/C18H15F3O3/c1-23-15-9-5-13(17(11-15)24-2)6-10-16(22)12-3-7-14(8-4-12)18(19,20)21/h3-11H,1-2H3/b10-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)C(F)(F)F)c(OC)c1"}, {"compound_id": 3431627, "pref_name": "ALPHA-BISABOLOL", "inchikey": "RGZSQWQPBWRIAQ-CABCVRRESA-N", "inchi": "InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1", "smiles": "CC(=CCC[C@](C)(O)[C@H]1CCC(=CC1)C)C"}, {"compound_id": 3441058, "pref_name": "METHYL 2,3-DIMETHOXYBENZOATE", "inchikey": "MGLIMPUPAKQITQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-8-6-4-5-7(9(8)13-2)10(11)14-3/h4-6H,1-3H3", "smiles": "COC(=O)c1cccc(OC)c1OC"}, {"compound_id": 3436676, "pref_name": "4-((4-(BENZYL(ETHYL)AMINO)PHENYL)DIAZENYL)-N-(4,6-DIMETHYLPYRIMIDIN-2-YL)BENZENESULFON-AMIDE", "inchikey": "SOUOWOAMBZVOID-KTMFPKCZSA-N", "inchi": "InChI=1S/C27H28N6O2S/c1-4-33(19-22-8-6-5-7-9-22)25-14-10-23(11-15-25)30-31-24-12-16-26(17-13-24)36(34,35)32-27-28-20(2)18-21(3)29-27/h5-18H,4,19H2,1-3H3,(H,28,29,32)/b31-30-", "smiles": "CCN(Cc1ccccc1)c2ccc(cc2)N=Nc3ccc(cc3)S(=O)(=O)Nc4nc(C)cc(C)n4"}, {"compound_id": 3435415, "pref_name": "3-((4-METHOXYPHENYL)DISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "FLFBTTFTLSVSCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3OS2/c1-13-7-2-4-8(5-3-7)14-15-9-10-6-11-12-9/h2-6H,1H3,(H,10,11,12)", "smiles": "COc1ccc(SSc2nc[nH]n2)cc1"}, {"compound_id": 3426604, "pref_name": "IODOACETAMIDE", "inchikey": "PGLTVOMIXTUURA-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4INO/c3-1-2(4)5/h1H2,(H2,4,5)", "smiles": "NC(=O)CI"}, {"compound_id": 3232587, "pref_name": "1,3-DIISOCYANATO-2-METHYLCYCLOHEXANE", "inchikey": "OHTRJOZKRSVAOX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h7-9H,2-4H2,1H3", "smiles": "O=C=NC1CCCC(N=C=O)C1C"}, {"compound_id": 3218603, "pref_name": "5,5-BIS(BROMOMETHYL)-2-ETHOXY-1,3,2-DIOXAPHOSPHORINANE 2-OXIDE", "inchikey": "QDYVUMSONFTXBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13Br2O4P/c1-2-11-14(10)12-5-7(3-8,4-9)6-13-14/h2-6H2,1H3", "smiles": "CCOP1(=O)OCC(CBr)(CBr)CO1"}, {"compound_id": 3213870, "pref_name": "1-[(3,4-DIHYDROXYPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-6,7-DIOL HYDROCHLORIDE", "inchikey": "WSIHAFYVFLJCQH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17NO4.ClH/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12;/h1-2,6-8,12,17-21H,3-5H2;1H", "smiles": "Cl.OC1=CC=C(C=C1O)CC2NCCC3=CC(O)=C(O)C=C32"}, {"compound_id": 3203340, "pref_name": "3,8A-ETHANO-8AH-1-BENZOPYRAN-2(3H)-ONE, HEXAHYDRO-3,5,5-TRIMETHYL-", "inchikey": "TUVXRDNMAFEUBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-12(2)5-4-6-14-8-7-13(3,9-10(12)14)11(15)16-14/h10H,4-9H2,1-3H3", "smiles": "CC1(C)CCCC23CCC(C)(CC12)C(=O)O3"}, {"compound_id": 3454622, "pref_name": "ETHYL 3-(4-CHLOROPHENYL)-2-((E)-(METHYLIMINO)(PHENYL)METHYLIMINO)THIAZOLIDINE-5-CARBOXYLATE", "inchikey": "IMXICZAHPBPXQH-KFFDWAPMSA-N", "inchi": "InChI=1S/C20H20ClN3O2S/c1-3-26-19(25)17-13-24(16-11-9-15(21)10-12-16)20(27-17)23-18(22-2)14-7-5-4-6-8-14/h4-12,17H,3,13H2,1-2H3/b22-18+,23-20-", "smiles": "CCOC(=O)C1CN(\\C(=N\\C(=N\\C)\\c2ccccc2)\\S1)c3ccc(Cl)cc3"}, {"compound_id": 3432748, "pref_name": "4-(2'-HYDROXY-4'-METHOXYPHENYL)-6-(4''-METHOXYPHENYL)-2-AMINOPYRIMIDINE ", "inchikey": "MMONQBVOVAPLSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O3/c1-23-12-5-3-11(4-6-12)15-10-16(21-18(19)20-15)14-8-7-13(24-2)9-17(14)22/h3-10,22H,1-2H3,(H2,19,20,21)", "smiles": "COc1ccc(cc1)c2cc(nc(N)n2)c3ccc(OC)cc3O"}, {"compound_id": 3212337, "pref_name": "OCTADECANOIC ACID, (ACETYLOXY)-, 1,1',1''-(1,2,3-PROPANETRIYL) ESTER", "inchikey": "FIAOEEIGYNLOMC-UHFFFAOYSA-N", "inchi": "InChI=1/C63H116O12/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(72-54(4)64)61(67)70-52-57(75-63(69)60(74-56(6)66)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)53-71-62(68)59(73-55(5)65)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h57-60H,7-53H2,1-6H3", "smiles": "O=C(OC(C(=O)OCC(OC(=O)C(OC(=O)C)CCCCCCCCCCCCCCCC)COC(=O)C(OC(=O)C)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)C"}, {"compound_id": 3426922, "pref_name": "DODECANE", "inchikey": "SNRUBQQJIBEYMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCCCCCCC"}, {"compound_id": 3460022, "pref_name": "(2Z,4Z)-N-(4-CHLOROPHENYL)-8-METHOXY-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "AAXFPXMORXYEPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN4OS/c1-24-15-6-7-16-11(9-15)8-12-10-20-23-18(25-17(12)22-16)21-14-4-2-13(19)3-5-14/h2-10H,1H3,(H,21,23)", "smiles": "COc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4ccc(Cl)cc4"}, {"compound_id": 3246045, "pref_name": "1,3-BENZODIOXOLE, 5-(DIETHOXYMETHYL)-", "inchikey": "YDQLGNDCYHZHEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-3-13-12(14-4-2)9-5-6-10-11(7-9)16-8-15-10/h5-7,12H,3-4,8H2,1-2H3", "smiles": "CCOC(OCC)c1cc2c(OCO2)cc1"}, {"compound_id": 3206039, "pref_name": "1,2,3,6-TETRAHYDRO-N-METHYLPHTHALIMIDE", "inchikey": "UAFTWHXBZBAYKV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-3,6-7H,4-5H2,1H3", "smiles": "O=C1N(C(=O)C2CC=CCC12)C"}, {"compound_id": 3205429, "pref_name": "3,4-DIBROMOTHIOPHENE", "inchikey": "VGKLVWTVCUDISO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Br2S/c5-3-1-7-2-4(3)6/h1-2H", "smiles": "Brc1cscc1Br"}, {"compound_id": 2124347, "pref_name": "IOHEXOL", "inchikey": "NTHXOOBQLCIOLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)", "smiles": "CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I"}, {"compound_id": 3247577, "pref_name": "2-[4,6-BIS(2,4-DIMETHYLPHENYL)-1,3,5-TRIAZIN-2-YL]-5-(OCTYLOXY)PHENOL", "inchikey": "ZSSVCEUEVMALRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H39N3O2/c1-6-7-8-9-10-11-18-38-26-14-17-29(30(37)21-26)33-35-31(27-15-12-22(2)19-24(27)4)34-32(36-33)28-16-13-23(3)20-25(28)5/h12-17,19-21,37H,6-11,18H2,1-5H3", "smiles": "CCCCCCCCOc1cc(O)c(c2nc(c3c(C)cc(C)cc3)nc(c4c(C)cc(C)cc4)n2)cc1"}, {"compound_id": 3442957, "pref_name": "TRANS-N,N-DIMETHYL-1-(3-PHENYL-1,3-DIHYDROISOBENZOFURAN-1-YL)METHANAMINE", "inchikey": "XHBCRHMJIAQUCP-IRXDYDNUSA-N", "inchi": "InChI=1S/C17H19NO/c1-18(2)12-16-14-10-6-7-11-15(14)17(19-16)13-8-4-3-5-9-13/h3-11,16-17H,12H2,1-2H3/t16-,17-/m0/s1", "smiles": "CN(C)C[C@@H]1O[C@@H](c2ccccc2)c3ccccc13"}, {"compound_id": 3254764, "pref_name": "4-IODOPENTYLBENZENE", "inchikey": "MTRMOYSZRPLAOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15I/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3", "smiles": "CCCCCc1ccc(I)cc1"}, {"compound_id": 3244558, "pref_name": "HEXANAMIDE, N,N-BIS(2-HYDROXYETHYL)-", "inchikey": "JTLQQZSDVWPHLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO3/c1-2-3-4-5-10(14)11(6-8-12)7-9-13/h12-13H,2-9H2,1H3", "smiles": "CCCCCC(=O)N(CCO)CCO"}, {"compound_id": 3224894, "pref_name": "DICHLORO(PHENYL)ARSINE", "inchikey": "UDHDFEGCOJAVRE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5AsCl2/c8-7(9)6-4-2-1-3-5-6/h1-5H", "smiles": "Cl[As](Cl)c1ccccc1"}, {"compound_id": 3256888, "pref_name": "N-HYDROXYCYCLOHEXYLAMINE", "inchikey": "GUQRKZPMVLRXLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO/c8-7-6-4-2-1-3-5-6/h6-8H,1-5H2", "smiles": "ONC1CCCCC1"}, {"compound_id": 3227397, "pref_name": "1,1,1,4,4,4-HEXAFLUOROBUT-2-YNE", "inchikey": "WBCLXFIDEDJGCC-UHFFFAOYSA-N", "inchi": "InChI=1/C4F6/c5-3(6,7)1-2-4(8,9)10", "smiles": "FC(F)(F)C#CC(F)(F)F"}, {"compound_id": 3256921, "pref_name": "METHYL D-SERINATE", "inchikey": "ANSUDRATXSJBLY-GSVOUGTGSA-N", "inchi": "InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m1/s1", "smiles": "COC(=O)[C@H](N)CO"}, {"compound_id": 3429645, "pref_name": "1-(5'-NITROISATIN)-4-ALLYL-3-THIOSEMICARBAZONE ", "inchikey": "SUSOMGOBIIPPGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5O3S/c1-2-5-13-12(21)16-15-10-8-6-7(17(19)20)3-4-9(8)14-11(10)18/h2-4,6H,1,5H2,(H2,13,16,21)(H,14,15,18)", "smiles": "[O-][N+](=O)c1ccc2NC(=O)\\C(=N/NC(=S)NCC=C)\\c2c1"}, {"compound_id": 3238408, "pref_name": "4,4'-(2-METHYLPROPYLIDENE)BIS(2,6-XYLENOL)", "inchikey": "ODVXUYPWFWVHGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O2/c1-11(2)18(16-7-12(3)19(21)13(4)8-16)17-9-14(5)20(22)15(6)10-17/h7-11,18,21-22H,1-6H3", "smiles": "CC(C)C(C1=CC(C)=C(O)C(C)=C1)C1=CC(C)=C(O)C(C)=C1"}, {"compound_id": 3201027, "pref_name": "2,4,6-TRIS(BROMOMETHYL)MESITYLENE", "inchikey": "BHIFXIATEXVOQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Br3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h4-6H2,1-3H3", "smiles": "Cc1c(CBr)c(C)c(CBr)c(C)c1CBr"}, {"compound_id": 3244574, "pref_name": "DIHYDROALPRENOLOL", "inchikey": "JVHCMYZFGCOCTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h5-6,8-9,12,14,16-17H,4,7,10-11H2,1-3H3", "smiles": "CCCc1ccccc1OCC(O)CNC(C)C"}, {"compound_id": 3455106, "pref_name": "N-(4-BUTYLBENZYL)-2-METHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "FIVIAYFHVVQANB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O/c1-3-4-6-14-9-11-15(12-10-14)13-20-19(23)18-16-7-5-8-17(16)21-22(18)2/h9-12H,3-8,13H2,1-2H3,(H,20,23)", "smiles": "CCCCc1ccc(CNC(=O)c2c3CCCc3nn2C)cc1"}, {"compound_id": 3224972, "pref_name": "3-CHLORO-1,1-DIETHOXYPROPANE", "inchikey": "NXHONHDWVLPPCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15ClO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-6H2,1-2H3", "smiles": "CCOC(CCCl)OCC"}, {"compound_id": 3449968, "pref_name": "RAC-O-METHYL-O-ETHYL-O-(ALPHA-CYANOBENZYLIDENEAMINO)PHOSPHOROTHIOATE", "inchikey": "UGJQFZPUBQFMHR-ACCUITESSA-N", "inchi": "InChI=1S/C11H13N2O3PS/c1-3-15-17(18,14-2)16-13-11(9-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b13-11+", "smiles": "CCOP(=S)(OC)O\\N=C(/C#N)\\c1ccccc1"}, {"compound_id": 3436487, "pref_name": "2-(4-CHLOROPHENYL)-3-{4-[(2-PHENYL-4-QUINAZOLINYL)AMINO]BENZOYL}-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "YTZUZADIHIBGPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18ClN5OS2/c30-21-14-10-20(11-15-21)28-35(34-29(37)38-28)27(36)19-12-16-22(17-13-19)31-26-23-8-4-5-9-24(23)32-25(33-26)18-6-2-1-3-7-18/h1-17H,(H-,31,32,33,34,36,37)", "smiles": "[S-]c1n[n+](C(=O)c2ccc(Nc3nc(nc4ccccc34)c5ccccc5)cc2)c(s1)c6ccc(Cl)cc6"}, {"compound_id": 3244222, "pref_name": "ETAFEDRINE", "inchikey": "IRVLBORJKFZWMI-JQWIXIFHSA-N", "inchi": "InChI=1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t10-,12-/m0/s1", "smiles": "CCN(C)[C@@H](C)[C@H](O)c1ccccc1"}, {"compound_id": 3253269, "pref_name": "BENZENESULFONIC ACID, 5-CHLORO-4-ETHYL-2-NITRO-", "inchikey": "YWMDVYNTTKZDBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO5S/c1-2-5-3-7(10(11)12)8(4-6(5)9)16(13,14)15/h3-4H,2H2,1H3,(H,13,14,15)", "smiles": "CCc1c(Cl)cc(c(c1)[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3262484, "pref_name": "(Z)-N-[3-[(3-AMINOPROPYL)METHYLAMINO]PROPYL]-9-OCTADECENAMIDE", "inchikey": "CMGLAGCNABBSLR-KHPPLWFESA-N", "inchi": "InChI=1/C25H51N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(29)27-22-19-24-28(2)23-18-21-26/h10-11H,3-9,12-24,26H2,1-2H3,(H,27,29)", "smiles": "O=C(NCCCN(C)CCCN)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3213826, "pref_name": "ETHYL 3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMATE", "inchikey": "ZCWSUZJGZZFSHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O3/c1-8-22-16(20)10-9-13-11-14(18(2,3)4)17(21)15(12-13)19(5,6)7/h11-12,21H,8-10H2,1-7H3", "smiles": "CCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3260696, "pref_name": "[(2-HYDROXYTETRADECYL)SULPHINYL]ACETIC ACID", "inchikey": "QEPDPIFEHYSLMP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-21(20)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)", "smiles": "O=C(O)CS(=O)CC(O)CCCCCCCCCCCC"}, {"compound_id": 3244146, "pref_name": "2,5-DIFLUOROPHENOL", "inchikey": "INXKVYFOWNAVMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4F2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H", "smiles": "Oc1cc(F)ccc1F"}, {"compound_id": 3245429, "pref_name": "N-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)GLUTAMIC ACID-(DL-AMETHOPTERIN)", "inchikey": "FBOZXECLQNJBKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)", "smiles": "CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O"}, {"compound_id": 2126777, "pref_name": "FOSMIDOMYCIN", "inchikey": "GJXWDTUCERCKIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)", "smiles": "O=CN(O)CCCP(=O)(O)O"}, {"compound_id": 3203142, "pref_name": "(2-CYANOPHENYL)ACETIC ACID", "inchikey": "QLHZKPQKYARBGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5H2,(H,11,12)", "smiles": "[O-]C(=O)Cc1c(cccc1)C#N"}, {"compound_id": 3224453, "pref_name": "1,2-DIMETHYL-3-PHENYLAZIRIDINE", "inchikey": "MKCZABZZOZOQTK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N/c1-8-10(11(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3", "smiles": "C=1C=CC(=CC1)C2N(C)C2C"}, {"compound_id": 3429138, "pref_name": "3-(1H-INDOL-3-YL)-4-(3-METHOXY-PHENYLAMINO)-PYRROLE-2,5-DIONE ", "inchikey": "PIXFHJDLMZCCNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O3/c1-25-12-6-4-5-11(9-12)21-17-16(18(23)22-19(17)24)14-10-20-15-8-3-2-7-13(14)15/h2-10,20H,1H3,(H2,21,22,23,24)", "smiles": "COc1cccc(NC2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c1"}, {"compound_id": 3230363, "pref_name": "N-(2-(DIMETHYLAMINO)ETHYL)-N'-(2-((2-(DIMETHYLAMINO)ETHYL)METHYLAMINO)ETHYL)-N,N'-DIMETHYLETHYLENEDIAMINE", "inchikey": "SZYLDXKMZNIHDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H37N5/c1-16(2)8-10-18(5)12-14-20(7)15-13-19(6)11-9-17(3)4/h8-15H2,1-7H3", "smiles": "CN(C)CCN(C)CCN(C)CCN(C)CCN(C)C"}, {"compound_id": 3448517, "pref_name": "4-FLUOROISOBENZOFURAN-1,3-DIONE", "inchikey": "WWJAZKZLSDRAIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3FO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H", "smiles": "Fc1cccc2C(=O)OC(=O)c12"}, {"compound_id": 3453284, "pref_name": "2-(3-CHLOROPHENYL)-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "VTQXRCNVULJRSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN2S2/c1-16(2)12-7-17-13(9-15,18-8-12)10-4-3-5-11(14)6-10/h3-6,12H,7-8H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2cccc(Cl)c2"}, {"compound_id": 3211242, "pref_name": "S-[2-(4-METHYL-5-OXO-3-CYCLOHEXEN-1-YL)PROPYL] ETHANETHIOATE", "inchikey": "JJZIVRQXLDKOHI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2S/c1-8-4-5-11(6-12(8)14)9(2)7-15-10(3)13/h4,9,11H,5-7H2,1-3H3", "smiles": "O=C(SCC(C)C1CC=C(C(=O)C1)C)C"}, {"compound_id": 3228921, "pref_name": "2,6-DICYCLOPENTYL-M-CRESOL", "inchikey": "ORSUQDMEHLIUNE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24O/c1-12-10-11-15(13-6-2-3-7-13)17(18)16(12)14-8-4-5-9-14/h10-11,13-14,18H,2-9H2,1H3", "smiles": "OC=1C(=CC=C(C1C2CCCC2)C)C3CCCC3"}, {"compound_id": 3436798, "pref_name": "6-IODO-2-[2-(PHENYLAMINO)BENZYL]-3-[5-(4-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YLAMINO]QUINAZOLIN-4(3H)-ONE", "inchikey": "UOXOYUCKKHPNTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H25IN6O2/c31-21-12-15-26-24(17-21)30(39)37(36-28-18-27(34-35-28)19-10-13-23(38)14-11-19)29(33-26)16-20-6-4-5-9-25(20)32-22-7-2-1-3-8-22/h1-15,17,27,32,34,38H,16,18H2,(H,35,36)", "smiles": "Oc1ccc(cc1)C2CC(=NN2)NN3C(=Nc4ccc(I)cc4C3=O)Cc5ccccc5Nc6ccccc6"}, {"compound_id": 3208059, "pref_name": "METHYL (Z)-4-DECENOATE", "inchikey": "CRHITZQXHNFRAZ-FPLPWBNLSA-N", "inchi": "InChI=1/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-8H,3-6,9-10H2,1-2H3", "smiles": "O=C(OC)CCC=CCCCCC"}, {"compound_id": 3200462, "pref_name": "5,5A,6-TRIHYDROXY-4-(HYDROXYMETHYL)-1,1,7,9-TETRAMETHYL-1A,2,5,5A,6,9,10,10A-OCTAHYDRO-1H-2,8A-METHANOCYCLOPENTA[A]CYCLOPROPA[E][10]ANNULEN-11-ONE (ISOINGENOL)", "inchikey": "VEBVPUXQAPLADL-FIRXVRLHSA-N", "inchi": "InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12-,13-,14+,15+,16-,19+,20-/m1/s1", "smiles": "C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO"}, {"compound_id": 3198878, "pref_name": "2,3-DIMETHYLCYCLOHEXYLAMINE", "inchikey": "LKWOOKWVBNSLGN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17N/c1-6-4-3-5-8(9)7(6)2/h6-8H,3-5,9H2,1-2H3", "smiles": "NC1CCCC(C)C1C"}, {"compound_id": 3251342, "pref_name": "2,2'-((1-METHYLETHYLIDENE)BIS((2-BROMO-4,1-PHENYLENE)OXY))BISETHANOL", "inchikey": "LFEXGRKRPALUFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22Br2O4/c1-19(2,13-3-5-17(15(20)11-13)24-9-7-22)14-4-6-18(16(21)12-14)25-10-8-23/h3-6,11-12,22-23H,7-10H2,1-2H3", "smiles": "CC(C)(c1ccc(OCCO)c(Br)c1)c1ccc(OCCO)c(Br)c1"}, {"compound_id": 2320737, "pref_name": "PREGNENOLONE SUCCINATE", "inchikey": "OZZAYJQNMKMUSD-DMISRAGPSA-N", "inchi": "InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18-,19+,20-,21-,24-,25+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3456477, "pref_name": "(3AR,4R,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 3-NITROBENZOATE", "inchikey": "BPGSCNOHCGMLIM-JYIOINSGSA-N", "inchi": "InChI=1S/C30H29NO11/c1-36-21-12-18-19(13-22(21)37-2)27(42-29(32)15-7-6-8-17(9-15)31(34)35)20-14-41-30(33)26(20)25(18)16-10-23(38-3)28(40-5)24(11-16)39-4/h6-13,20,25-27H,14H2,1-5H3/t20-,25+,26-,27-/m0/s1", "smiles": "COc1cc2[C@H](OC(=O)c3cccc(c3)[N+](=O)[O-])[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c2cc1OC"}, {"compound_id": 3251256, "pref_name": "2,4-DINITROANILINE", "inchikey": "LXQOQPGNCGEELI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2", "smiles": "Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3459914, "pref_name": "2-AMINO-7,7-BIS(3-BROMOPROPYL)-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-3-CARBONITRILE", "inchikey": "VUDAMNDHUVFYOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23Br2N3O3/c24-9-3-7-22(8-4-10-25)11-17(29)19-18(12-22)31-20(27)15(13-26)23(19)14-5-1-2-6-16(14)28-21(23)30/h1-2,5-6H,3-4,7-12,27H2,(H,28,30)", "smiles": "NC1=C(C#N)C2(C(=O)Nc3ccccc23)C4=C(CC(CCCBr)(CCCBr)CC4=O)O1"}, {"compound_id": 3217366, "pref_name": "OXADIAZON", "inchikey": "CHNUNORXWHYHNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3", "smiles": "CC(C)Oc1cc(c(Cl)cc1Cl)-n1nc(oc1=O)C(C)(C)C"}, {"compound_id": 3439311, "pref_name": "4-(3-((DIMETHYLAMINO)METHYL)-7-METHYLIMIDAZO[1,2-A]PYRIDIN-2-YL)-2-NITROPHENOL", "inchikey": "QEOQGVFGGUEMIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O3/c1-11-6-7-20-14(10-19(2)3)17(18-16(20)8-11)12-4-5-15(22)13(9-12)21(23)24/h4-9,22H,10H2,1-3H3", "smiles": "CN(C)Cc1c(nc2cc(C)ccn12)c3ccc(O)c(c3)[N+](=O)[O-]"}, {"compound_id": 3454176, "pref_name": "2-(3-((3-CHLOROPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "BZBRQRZKZISICM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO3/c1-19-17(20)16(21-2)13-6-3-5-12(9-13)11-22-15-8-4-7-14(18)10-15/h3-10,16H,11H2,1-2H3,(H,19,20)", "smiles": "CNC(=O)C(OC)c1cccc(COc2cccc(Cl)c2)c1"}, {"compound_id": 3251198, "pref_name": "PHOSPHORIC ACID, DODECYL DIPHENYL ESTER", "inchikey": "DLZXXNAEQGRWPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35O4P/c1-2-3-4-5-6-7-8-9-10-17-22-26-29(25,27-23-18-13-11-14-19-23)28-24-20-15-12-16-21-24/h11-16,18-21H,2-10,17,22H2,1H3", "smiles": "CCCCCCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3452910, "pref_name": "2-[3-(4-BROMOPHENYL)-5-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]-5-(2-NITROBENZYLIDENE)-1,3-THIAZOL-4(5H)-ONE", "inchikey": "YSGYQHDZBQLZOU-YDZHTSKRSA-N", "inchi": "InChI=1S/C25H16BrClN4O3S/c26-18-9-5-15(6-10-18)20-14-22(16-7-11-19(27)12-8-16)30(29-20)25-28-24(32)23(35-25)13-17-3-1-2-4-21(17)31(33)34/h1-13,22H,14H2/b23-13+", "smiles": "[O-][N+](=O)c1ccccc1\\C=C/2\\SC(=NC2=O)N3N=C(CC3c4ccc(Cl)cc4)c5ccc(Br)cc5"}, {"compound_id": 3194635, "pref_name": "PROPANAL, 2-CHLORO-2-METHYL-", "inchikey": "UJZCIPIWDBMTLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO/c1-4(2,5)3-6/h3H,1-2H3", "smiles": "CC(C)(Cl)C=O"}, {"compound_id": 3446378, "pref_name": "(E)-3-(2-CHLORO-QUINOLIN-3-YL)-1-(4-MORPHOLINE-4-YL-PHENYL)-PROP-2-EN-1-ONE", "inchikey": "LGNGFQZPKRBOQQ-JXMROGBWSA-N", "inchi": "InChI=1S/C22H19ClN2O2/c23-22-18(15-17-3-1-2-4-20(17)24-22)7-10-21(26)16-5-8-19(9-6-16)25-11-13-27-14-12-25/h1-10,15H,11-14H2/b10-7+", "smiles": "Clc1nc2ccccc2cc1\\C=C\\C(=O)c3ccc(cc3)N4CCOCC4"}, {"compound_id": 3205204, "pref_name": "METHYL 4-METHYL-2-OXO-2H-PYRAN-6-ACETATE", "inchikey": "SPTMYNISHYLZOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O4/c1-6-3-7(5-8(10)12-2)13-9(11)4-6/h3-4H,5H2,1-2H3", "smiles": "O=C1OC(=CC(=C1)C)CC(=O)OC"}, {"compound_id": 3460211, "pref_name": "1-CYCLOPROPYL-6-FLUORO-7-{4-[(4-FLUORO-BENZYLAMINO)-METHYL]-[1,2,3]TRIAZOL-1-YL}-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "RVQXAJSBJPKHOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19F2N5O3/c24-14-3-1-13(2-4-14)9-26-10-15-11-30(28-27-15)21-8-20-17(7-19(21)25)22(31)18(23(32)33)12-29(20)16-5-6-16/h1-4,7-8,11-12,16,26H,5-6,9-10H2,(H,32,33)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(CNCc5ccc(F)cc5)nn4"}, {"compound_id": 3438009, "pref_name": "4-(4-ISOPROPYLPHENYL)-2-(3-NITROBENZYLTHIO)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "KHZKJQGDIPIAIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N4O3S/c1-13(2)15-6-8-16(9-7-15)19-18(11-22)20(26)24-21(23-19)29-12-14-4-3-5-17(10-14)25(27)28/h3-10,13H,12H2,1-2H3,(H,23,24,26)", "smiles": "CC(C)c1ccc(cc1)C2=C(C#N)C(=O)NC(=N2)SCc3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 2125311, "pref_name": "SUCCINYLCHOLINE CHLORIDE", "inchikey": "YOEWQQVKRJEPAE-UHFFFAOYSA-L", "inchi": "InChI=1S/C14H30N2O4.2ClH/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2", "smiles": "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]"}, {"compound_id": 3259901, "pref_name": "(+)-TUBOCURARINE CHLORIDE HYDROCHLORIDE", "inchikey": "GXFZCDMWGMFGFL-KKXMJGKMSA-N", "inchi": "InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H/t28-,29+;;/m0../s1", "smiles": "Cl.[Cl-].COC1=CC2=C3[C@@H](CC4=CC(OC5=CC6=C(CCN(C)[C@H]6CC6=CC=C(OC3=C1O)C=C6)C=C5OC)=C(O)C=C4)[N+](C)(C)CC2"}, {"compound_id": 3451252, "pref_name": "1-(4-METHOXYPHENYL)-4-HYDROXY-3-(HYDROXYMETHYL)-6,7-DIMETHOXYNAPHTHALENE-2-CARBOXYLIC ACID LACTONE", "inchikey": "CLVSHPNCLBCUAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O6/c1-24-12-6-4-11(5-7-12)18-13-8-16(25-2)17(26-3)9-14(13)20(22)15-10-27-21(23)19(15)18/h4-9,22H,10H2,1-3H3", 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"C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(\\C=N\\Nc4cc(C)nc5c(F)cccc45)cc3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3459727, "pref_name": "6-AMINO-1-(4-FLUOROPHENYL)-4-(4-NITROPHENYL)-3-(TRIFLUOROMETHYL)-1,4-DIHYDROPYRANO[2,3-C]PYRAZOLE-5-CAROBONITRILE", "inchikey": "CTHWWZOUKOEZSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11F4N5O3/c21-11-3-7-12(8-4-11)28-19-16(17(27-28)20(22,23)24)15(14(9-25)18(26)32-19)10-1-5-13(6-2-10)29(30)31/h1-8,15H,26H2", "smiles": "NC1=C(C#N)C(c2ccc(cc2)[N+](=O)[O-])c3c(O1)n(nc3C(F)(F)F)c4ccc(F)cc4"}, {"compound_id": 3430556, "pref_name": "P-CYMENE", "inchikey": "HFPZCAJZSCWRBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3", "smiles": "CC(C)c1ccc(C)cc1"}, {"compound_id": 3240629, "pref_name": "CALCIUM 3-HYDROXY-4-[(4-METHYL-2-SULFONATOPHENYL)DIAZENYL]NAPHTHALENE-2-CARBOXYLATE (D&AMP", "inchikey": "PZTQVMXMKVTIRC-UHFFFAOYSA-L", "inchi": "InChI=1/C18H14N2O6S.Ca/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2", "smiles": "[Ca+2].O=C([O-])C1=CC=2C=CC=CC2C(N=NC3=CC=C(C=C3S(=O)(=O)[O-])C)=C1O"}, {"compound_id": 3236366, "pref_name": "4-[(2-CHLOROPHENYL)[4-[(2-CYANOETHYL)ETHYLAMINO]PHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE](2-CYANOETHYL)ETHYLAMMONIUM CHLORIDE", "inchikey": "QCIQBODPXQRNTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31ClN4/c1-3-33(21-7-19-31)25-15-11-23(12-16-25)29(27-9-5-6-10-28(27)30)24-13-17-26(18-14-24)34(4-2)22-8-20-32/h5-6,9-18,29H,3-4,7-8,21-22H2,1-2H3", "smiles": "[Cl-].CCN(CCC#N)c1ccc(cc1)[C+](c2ccc(cc2)N(CC)CCC#N)c3ccccc3Cl"}, {"compound_id": 3456062, "pref_name": "(E)-2-(5-(HYDROXYMETHYL)-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "ODYFZBGPIODJDH-IZZDOVSWSA-N", "inchi": "InChI=1S/C8H10N4O4/c1-15-11-6(3-9)8(14)10-7-2-5(4-13)16-12-7/h5,13H,2,4H2,1H3,(H,10,12,14)/b11-6+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(CO)C1"}, {"compound_id": 3204638, "pref_name": "TRISODIUM 8-[(4-METHYL-3-NITROBENZOYL)AMINO]NAPHTHALENE-1,3,5-TRISULPHONATE", "inchikey": "YCCFZXJJUOXAGV-UHFFFAOYSA-K", "inchi": "InChI=1/C18H14N2O12S3.3Na/c1-9-2-3-10(6-14(9)20(22)23)18(21)19-13-4-5-15(34(27,28)29)12-7-11(33(24,25)26)8-16(17(12)13)35(30,31)32;;;/h2-8H,1H3,(H,19,21)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(C2=CC(=CC(=C12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C3=CC=C(C(=C3)[N+](=O)[O-])C"}, {"compound_id": 3215595, "pref_name": "DIHYDROFOLIC ACID", "inchikey": "OZRNSSUDZOLUSN-LBPRGKRZSA-N", "inchi": "InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1", "smiles": "C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O"}, {"compound_id": 3435198, "pref_name": "N-(2-(METHYLCARBAMOYL)-4-CHLORO-6-METHYLPHENYL)-3-(AZIDOMETHYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "GFEAZXPZNZYEPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16Cl2N8O2/c1-10-6-11(20)7-13(18(30)23-2)16(10)26-19(31)15-8-12(9-25-28-22)27-29(15)17-14(21)4-3-5-24-17/h3-8H,9H2,1-2H3,(H,23,30)(H,26,31)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(CN=[N+]=[N-])nn2c3ncccc3Cl"}, {"compound_id": 3254980, "pref_name": "ETHANE, 2-CHLORO-1,1-DIFLUORO-", "inchikey": "ATEBGNALLCMSGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3ClF2/c3-1-2(4)5/h2H,1H2", "smiles": "FC(F)CCl"}, {"compound_id": 3217361, "pref_name": "D-GLUCITOL HEXAKIS(BROMOACETATE)", "inchikey": "KXLVTWBHOAXHQM-AYBUMKCRSA-N", "inchi": "InChI=1S/C18H20Br6O12/c19-1-11(25)31-7-9(33-13(27)3-21)17(35-15(29)5-23)18(36-16(30)6-24)10(34-14(28)4-22)8-32-12(26)2-20/h9-10,17-18H,1-8H2/t9-,10+,17-,18-/m1/s1", "smiles": "BrCC(=O)OC[C@@H](OC(=O)CBr)[C@@H](OC(=O)CBr)[C@H](OC(=O)CBr)[C@H](COC(=O)CBr)OC(=O)CBr"}, {"compound_id": 3240339, "pref_name": "ETHYL 2-CYANO-3-METHYL-2-(PROP-2-EN-1-YL)HEXANOATE", "inchikey": "UKTWPGDYTUPYNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO2/c1-5-8-11(4)13(10-14,9-6-2)12(15)16-7-3/h6,11H,2,5,7-9H2,1,3-4H3", "smiles": "CCCC(C)C(CC=C)(C#N)C(=O)OCC"}, {"compound_id": 3232948, "pref_name": "CYANOX CY 1790", "inchikey": "XYXJKPCGSGVSBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3", "smiles": "Cc1cc(c(O)c(C)c1Cn1c(=O)n(Cc2c(C)cc(c(O)c2C)C(C)(C)C)c(=O)n(Cc2c(C)cc(c(O)c2C)C(C)(C)C)c1=O)C(C)(C)C"}, {"compound_id": 3459851, "pref_name": "(3S,4AR,4BS,6AS,7S,9AS,9BS,11AR)-N,N-DIETHYL-1,3,4A,6A-TETRAMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "NVBZLUSKXDCJBQ-AVJYTDLHSA-N", "inchi": "InChI=1S/C25H42N2O2/c1-7-27(8-2)23(29)20-11-10-18-17-9-12-21-25(5,15-16(3)22(28)26(21)6)19(17)13-14-24(18,20)4/h16-21H,7-15H2,1-6H3/t16-,17-,18-,19-,20+,21+,24-,25+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H](C)C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3448769, "pref_name": "4-(2-CHLOROPHENYL)-N-(4-CHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "WHEKBVZBYVPMPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N2S/c16-10-5-7-11(8-6-10)18-15-19-14(9-20-15)12-3-1-2-4-13(12)17/h1-9H,(H,18,19)", "smiles": "Clc1ccc(Nc2nc(cs2)c3ccccc3Cl)cc1"}, {"compound_id": 3258894, "pref_name": "1-NAPHTHOL", "inchikey": "KJCVRFUGPWSIIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H", "smiles": "Oc1cccc2ccccc12"}, {"compound_id": 2321113, "pref_name": "T-817", "inchikey": "HQNACSFBDBYLJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2", "smiles": "OC1CN(CCCOCCc2ccc3sccc3c2)C1"}, {"compound_id": 3220174, "pref_name": "2,3,23-TRIHYDROXY-29-METHOXY-29-OXOOLEAN-12-EN-28-OIC ACID (PHYTOLACCAGENIN)", "inchikey": "CYJWWQALTIKOAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)", "smiles": "C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC"}, {"compound_id": 3261346, "pref_name": "ODOROSIDE A", "inchikey": "YBZZSZQZDODUAA-FNFYTULRSA-N", "inchi": "InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24-,26+,27+,28+,29-,30+/m1/s1", "smiles": "C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O"}, {"compound_id": 3460570, "pref_name": "2-(5-(6-CHLOROBENZO[D]THIAZOL-2-YLAMINO)-1,3,4-OXADIAZOL-2-YL)PHENYL ACETATE", "inchikey": "KQELOLRKPCXTAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClN4O3S/c1-24-15(23)11-5-3-2-4-10(11)14-21-22-16(25-14)20-17-19-12-7-6-9(18)8-13(12)26-17/h2-8H,1H3,(H,19,20,22)", "smiles": "COC(=O)c1ccccc1c2oc(Nc3nc4ccc(Cl)cc4s3)nn2"}, {"compound_id": 3214819, "pref_name": "3-METHYL-5-NITRO-2-PYRIDONE", "inchikey": "FPTYZBDNBMVYCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O3/c1-4-2-5(8(10)11)3-7-6(4)9/h2-3H,1H3,(H,7,9)", "smiles": "Cc1cc(c[nH]c1=O)[N+](=O)[O-]"}, {"compound_id": 3428407, "pref_name": "N-BUTYL-3-(3-BUTYL-4-((2'-(N-(2-CHLOROBENZOYL)SULFAMOYL)-3-FLUOROBIPHENYL-4-YL)METHYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-4-CHLOROBENZAMIDE ", "inchikey": "JWYRIVABJXWPRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H36Cl2FN5O5S/c1-3-5-15-34-42-45(32-22-25(18-19-30(32)39)35(46)41-20-6-4-2)37(48)44(34)23-26-17-16-24(21-31(26)40)27-11-8-10-14-33(27)51(49,50)43-36(47)28-12-7-9-13-29(28)38/h7-14,16-19,21-22H,3-6,15,20,23H2,1-2H3,(H,41,46)(H,43,47)", "smiles": "CCCCNC(=O)c1ccc(Cl)c(c1)N2N=C(CCCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5Cl)C2=O"}, {"compound_id": 3221101, "pref_name": "7-[(4-HYDROXYHEXYL)OXY]COUMARIN", "inchikey": "NOWFXPJMBCMECA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O4/c1-2-12(16)4-3-9-18-13-7-5-11-6-8-15(17)19-14(11)10-13/h5-8,10,12,16H,2-4,9H2,1H3", "smiles": "CCC(CCCOc1ccc2ccc(=O)oc2c1)O"}, {"compound_id": 3204262, "pref_name": "SODIUM 4-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-3-HYDROXYNAPHTHALENE-1-SULPHONATE", "inchikey": "FPSFKBGHBCHTOE-UHFFFAOYSA-M", "inchi": "InChI=1/C20H16N4O5S.Na/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29;/h2-11,18,25H,1H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=C(O)C=C(C=3C=CC=CC23)S(=O)(=O)[O-])C=4C=CC=CC4"}, {"compound_id": 3246721, "pref_name": "BETA-PINENE, (+)-", "inchikey": "WTARULDDTDQWMU-RKDXNWHRSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1", "smiles": "CC1(C)[C@H]2C[C@@H]1C(=C)CC2"}, {"compound_id": 2320173, "pref_name": "TECARFARIN SODIUM", "inchikey": "DTAROZQXDYVCQR-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H14F6O5.Na/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30;/h2-9,28H,10H2,1H3;/q;+1/p-1", "smiles": "CC(OC(=O)c1ccc(Cc2c([O-])c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F.[Na+]"}, {"compound_id": 3233880, "pref_name": "7-BROMOQUINOLINE-8-THIOL", "inchikey": "ZIPUIRKPZYIHLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6BrNS/c10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-5,12H", "smiles": "Sc1c(Br)ccc2cccnc12"}, {"compound_id": 3227165, "pref_name": "COPROGEN", "inchikey": "AKLLFACZGZTMGS-BXOIYVQOSA-N", "inchi": "InChI=1S/C35H56N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/b23-20-,24-21+,25-22-", "smiles": "[Fe+3].CC(=O)NC(CCCN([O-])C(=O)C=C(C)CCO)C(=O)OCCC(C)=C/C(=O)N([O-])CCCC1NC(=O)C(CCCN([O-])C(=O)C=C(C)/CCO)NC1=O"}, {"compound_id": 3232019, "pref_name": "TRIDECAN-7-ONE", "inchikey": "ULIAPOFMBCCSPE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3", "smiles": "O=C(CCCCCC)CCCCCC"}, {"compound_id": 3203065, "pref_name": "9\u00df,11\u00df-EPOXY-6\u00df-FLUORO-17,21-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "ODCJBFLIAVNDAG-OHNRKXQJSA-N", "inchi": "InChI=1/C21H25FO5/c1-18-5-3-11(24)7-14(18)15(22)8-13-12-4-6-20(26,16(25)10-23)19(12,2)9-17-21(13,18)27-17/h3,5,7,12-13,15,17,23,26H,4,6,8-10H2,1-2H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CCC(O)(C(=O)CO)C4(C)CC5OC532)C"}, {"compound_id": 3229151, "pref_name": "N,N'''-1,10-DECANEDIYLBISGUANIDINE", "inchikey": "OZZMUVKANAPKGI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H28N6/c13-11(14)17-9-7-5-3-1-2-4-6-8-10-18-12(15)16/h1-10H2,(H4,13,14,17)(H4,15,16,18)", "smiles": "N=C(N)NCCCCCCCCCCNC(=N)N"}, {"compound_id": 3252945, "pref_name": "TRANS-ZEATIN", "inchikey": "UZKQTCBAMSWPJD-FARCUNLSSA-N", "inchi": "InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+", "smiles": "CC(CO)=C/CNC1=C2N=CNC2=NC=N1"}, {"compound_id": 3213892, "pref_name": "APIIN", "inchikey": "NTDLXWMIWOECHG-YRCFQSNFSA-N", "inchi": "InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1", "smiles": "O=C1C=C(OC2=CC(OC3OC(CO)C(OC4OCC(O)(CO)C4O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=CC5"}, {"compound_id": 3235321, "pref_name": "17\u00df-HYDROXYANDROST-4-EN-3-ONE HYDROGEN SUCCINATE", "inchikey": "CJQNBXFUHQZFOE-VYAQIDIUSA-N", "inchi": "InChI=1/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)", "smiles": "O=C(O)CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C"}, {"compound_id": 3250095, "pref_name": "2H-ISOINDOLE-2-ACETYL CHLORIDE, 1,3-DIHYDRO-1,3-DIOXO-", "inchikey": "RHZBRCQIKQUQHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClNO3/c11-8(13)5-12-9(14)6-3-1-2-4-7(6)10(12)15/h1-4H,5H2", "smiles": "ClC(=O)CN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3238882, "pref_name": "2,4-DIBROMOPHENOL", "inchikey": "FAXWFCTVSHEODL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H", "smiles": "Oc1ccc(Br)cc1Br"}, {"compound_id": 3236245, "pref_name": "ALPHA-CURCUMENE", "inchikey": "VMYXUZSZMNBRCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3", "smiles": "CC(CCC=C(C)C)c1ccc(C)cc1"}, {"compound_id": 3455188, "pref_name": "2,2-DICHLORO-1,3,3-TRIMETHYL-N-(1-PHENYLETHYL)CYCLOPROPANECARBOXAMIDE", "inchikey": "CYNPPHDMHVEALC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19Cl2NO/c1-10(11-8-6-5-7-9-11)18-12(19)14(4)13(2,3)15(14,16)17/h5-10H,1-4H3,(H,18,19)", "smiles": "CC(NC(=O)C1(C)C(C)(C)C1(Cl)Cl)c2ccccc2"}, {"compound_id": 3210932, "pref_name": "HEXAMETHYLCYCLOTRISILOXANE", "inchikey": "HTDJPCNNEPUOOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3", "smiles": "O1[Si](O[Si](O[Si]1(C)C)(C)C)(C)C"}, {"compound_id": 3431143, "pref_name": "4-(3-(3-CHLOROPHENYL)THIOUREIDO)-N-(5-METHYLISOXAZOL-3-YL)BENZENESULFONAMIDE ", "inchikey": "LYDXXLGHMMRJGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN4O3S2/c1-11-9-16(21-25-11)22-27(23,24)15-7-5-13(6-8-15)19-17(26)20-14-4-2-3-12(18)10-14/h2-10H,1H3,(H,21,22)(H2,19,20,26)", "smiles": "Cc1onc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(Cl)c3)cc2)c1"}, {"compound_id": 3452501, "pref_name": "TRANS-3-(3,4-DIMETHOXYPHENYL)-6-STYRYLCOUMARIN", "inchikey": "WQPDXCLEDLAZPT-CMDGGOBGSA-N", "inchi": "InChI=1S/C25H20O4/c1-27-23-13-11-19(16-24(23)28-2)21-15-20-14-18(10-12-22(20)29-25(21)26)9-8-17-6-4-3-5-7-17/h3-16H,1-2H3/b9-8+", "smiles": "COc1ccc(cc1OC)C2=Cc3cc(\\C=C\\c4ccccc4)ccc3OC2=O"}, {"compound_id": 3200165, "pref_name": "(NAPHTHALEN-1-YL)(1-PENTYL-1H-PYRROL-3-YL)METHANONE", "inchikey": "VPBJQDBKZSHCPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO/c1-2-3-6-13-21-14-12-17(15-21)20(22)19-11-7-9-16-8-4-5-10-18(16)19/h4-5,7-12,14-15H,2-3,6,13H2,1H3", "smiles": "CCCCCN1C=CC(=C1)C(=O)C2=CC=CC3=CC=CC=C32"}, {"compound_id": 3449104, "pref_name": "4BETA-NH2-PODOPHYLLOTOXIN", "inchikey": "LQUHCZZKINIVIQ-LGWHJFRWSA-N", "inchi": "InChI=1S/C22H23NO7/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20H,8-9,23H2,1-3H3/t13-,18+,19-,20+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](N)c4cc5OCOc5cc24"}, {"compound_id": 3247881, "pref_name": "3-IODOTHIOPHENE", "inchikey": "WGKRMQIQXMJVFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3IS/c5-4-1-2-6-3-4/h1-3H", "smiles": "Ic1cscc1"}, {"compound_id": 3224299, "pref_name": "2,5-DICHLOROBIPHENYL", "inchikey": "KKQWHYGECTYFIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H", "smiles": "Clc1ccc(Cl)c(c1)-c1ccccc1"}, {"compound_id": 3210817, "pref_name": "BENZENE, HEXYL-", "inchikey": "LTEQMZWBSYACLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3", "smiles": "CCCCCCc1ccccc1"}, {"compound_id": 3242341, "pref_name": "4-METHYLPYRIDIN-2-AMINE", "inchikey": "ORLGLBZRQYOWNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)", "smiles": "Cc1cc(N)ncc1"}, {"compound_id": 3260284, "pref_name": "DENDROBINE", "inchikey": "RYAHJFGVOCZDEI-HJRIULOKSA-N", "inchi": "InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12+,13+,14-,16+/m1/s1", "smiles": "[H][C@@]12CC[C@@]3([H])[C@@]4([H])[C@H](C(C)C)[C@]([H])(OC4=O)[C@@]([H])(N(C)C1)[C@@]23C"}, {"compound_id": 3251891, "pref_name": "5A-ANDROST-2-EN-17-ONE", "inchikey": "ISJVDMWNISUFRJ-HKQXQEGQSA-N", "inchi": "InChI=1/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-16H,5-12H2,1-2H3", "smiles": "O=C1CCC2C3CCC4CC=CCC4(C)C3CCC12C"}, {"compound_id": 3240393, "pref_name": "6-ETHENYL-6-METHYL-1-(1-METHYLETHYL)-3-CYCLOHEXENE", "inchikey": "QDUJKDRUFBJYSQ-OAHLLOKOSA-N", "inchi": "InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3/t15-/m1/s1", "smiles": "CC(C)C1=CC(CC[C@@]1(C)C=C)=C(C)C"}, {"compound_id": 3211700, "pref_name": "IMIDACLOPRID-DESNITRO-OLEFIN", "inchikey": "GUKNBXPEMHBPPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-5H,6H2,(H2,11,12)", "smiles": "Clc1ccc(CN2C=CNC2=N)cn1"}, {"compound_id": 3219506, "pref_name": "2-[2-(2-METHOXYETHOXY)ETHOXY]ETHYL ACETATE", "inchikey": "SDHQGBWMLCBNSM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O5/c1-9(10)14-8-7-13-6-5-12-4-3-11-2/h3-8H2,1-2H3", "smiles": "O=C(OCCOCCOCCOC)C"}, {"compound_id": 2126267, "pref_name": "CITALOPRAM", "inchikey": "WSEQXVZVJXJVFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3", "smiles": "CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21"}, {"compound_id": 3256928, "pref_name": "(+)-BISOPROLOL, O-DEISOPROPYL", "inchikey": "AIGGWEPYIOOYLI-CQSZACIVSA-N", "inchi": "InChI=1S/C15H25NO4/c1-12(2)16-9-14(18)11-20-15-5-3-13(4-6-15)10-19-8-7-17/h3-6,12,14,16-18H,7-11H2,1-2H3/t14-/m1/s1", "smiles": "CC(C)NC[C@H](COc1ccc(cc1)COCCO)O"}, {"compound_id": 3237614, "pref_name": "3,5-DIBROMO-2-HYDROXYBENZENESULPHONIC ACID", "inchikey": "FFWRVGFHKDCZQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br2O4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,(H,10,11,12)", "smiles": "Oc1c(cc(Br)cc1Br)S(=O)(=O)O"}, {"compound_id": 3455329, "pref_name": "2-CHLORO-N-(FURAN-2-YLMETHYL)-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "OGWNJAAGHGJUNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO2/c1-13(2)17(14-7-4-3-5-8-14)19(16(20)11-18)12-15-9-6-10-21-15/h3-10H,11-12H2,1-2H3", "smiles": "CC(=C(N(Cc1occc1)C(=O)CCl)c2ccccc2)C"}, {"compound_id": 3431527, "pref_name": "ENT-ALTHOLACTONE", "inchikey": "ZKIRVBNLJKGIEM-IXOXFDKPSA-N", "inchi": "InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m1/s1", "smiles": "O[C@@H]1[C@H]2OC(=O)C=C[C@H]2O[C@H]1c3ccccc3"}, {"compound_id": 3225945, "pref_name": "2'-METHOXYCINNAMALDEHYDE", "inchikey": "KKVZAVRSVHUSPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3", "smiles": "COC1=CC=CC=C1C=CC=O"}, {"compound_id": 3201050, "pref_name": "4-HYDROXY-5-METHOXYIMIDAZOLIDIN-2-ONE", "inchikey": "FIGXZOBRWFEACW-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8N2O3/c1-9-3-2(7)5-4(8)6-3/h2-3,7H,1H3,(H2,5,6,8)", "smiles": "O=C1NC(O)C(OC)N1"}, {"compound_id": 3447066, "pref_name": "4-HYDROXY-3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-7-CARBOXYLIC ACID", "inchikey": "ZFXZNEBXVMYAIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO5/c11-8-4-15-7-3-5(9(12)13)1-2-6(7)10(8)14/h1-3,14H,4H2,(H,12,13)", "smiles": "ON1C(=O)COc2cc(ccc12)C(=O)O"}, {"compound_id": 3200715, "pref_name": "4-(DIALLYLAMINO)-3,5-DIMETHYLPHENYL DIMETHYLCARBAMATE", "inchikey": "PZDDJAFRAIKACQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O2/c1-7-9-19(10-8-2)16-13(3)11-15(12-14(16)4)21-17(20)18(5)6/h7-8,11-12H,1-2,9-10H2,3-6H3", "smiles": "CN(C)C(=O)Oc1cc(C)c(N(CC=C)CC=C)c(C)c1"}, {"compound_id": 3229567, "pref_name": "4-CHLOROPHENETHYLAMINE", "inchikey": "SRXFXCKTIGELTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2", "smiles": "[NH3+]CCc1ccc(Cl)cc1"}, {"compound_id": 3447082, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-PHENYLPROP-2-EN-1-ONE", "inchikey": "HRDWTSALKOENCD-ZHACJKMWSA-N", "inchi": "InChI=1S/C16H12N2O/c19-15(11-10-12-6-2-1-3-7-12)16-17-13-8-4-5-9-14(13)18-16/h1-11H,(H,17,18)/b11-10+", "smiles": "O=C(\\C=C\\c1ccccc1)c2nc3ccccc3[nH]2"}, {"compound_id": 3440388, "pref_name": "CIS-3-HEXENOL", "inchikey": "UFLHIIWVXFIJGU-ARJAWSKDSA-N", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-", "smiles": "CC\\C=C/CCO"}, {"compound_id": 3445760, "pref_name": "4-METHYL-[1,1'", "inchikey": "RIEFVQIBCWQBEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N/c1-14-7-9-16(10-8-14)18-11-17(12-19(20)13-18)15-5-3-2-4-6-15/h2-13H,20H2,1H3", "smiles": "Cc1ccc(cc1)c2cc(N)cc(c2)c3ccccc3"}, {"compound_id": 3429722, "pref_name": "SID24810098 ", "inchikey": "PBRISAFILDFQFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N2O3/c16-15(17)10-6-7-12-11(8-10)14-13(18-12)9-4-2-1-3-5-9/h1-8H", "smiles": "[O-][N+](=O)c1ccc2oc(nc2c1)c3ccccc3"}, {"compound_id": 3450953, "pref_name": "1-(3-(TRIFLUOROMETHYL)PHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "NEIHWXHRXGMNLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F3NO3/c1-2-16(26-18(24)23-12-14-7-4-3-5-8-14)13-25-17-10-6-9-15(11-17)19(20,21)22/h3-11,16H,2,12-13H2,1H3,(H,23,24)", "smiles": "CCC(COc1cccc(c1)C(F)(F)F)OC(=O)NCc2ccccc2"}, {"compound_id": 3248356, "pref_name": "M-CHLOROCUMENE", "inchikey": "MCGSDKVOKTWDRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,1-2H3", "smiles": "CC(C)c1cccc(Cl)c1"}, {"compound_id": 3220052, "pref_name": "2-NITROBUTANE", "inchikey": "SUGZATOHBPXTDV-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3/t4-/m1/s1", "smiles": "CCC(C)[N+](=O)[O-]"}, {"compound_id": 3244938, "pref_name": "4-OXO-4-[[3-(TRIETHOXYSILYL)PROPYL]AMINO]-2-BUTENOIC ACID", "inchikey": "YSIBYEBNVMDAPN-CMDGGOBGSA-N", "inchi": "InChI=1S/C13H25NO6Si/c1-4-18-21(19-5-2,20-6-3)11-7-10-14-12(15)8-9-13(16)17/h8-9H,4-7,10-11H2,1-3H3,(H,14,15)(H,16,17)/b9-8+", "smiles": "CCO[Si](CCCNC(=O)C=CC(O)=O)(OCC)OCC"}, {"compound_id": 3193614, "pref_name": "METHYL M-ANISATE", "inchikey": "DUKYPQBGYRJVAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-8-5-3-4-7(6-8)9(10)12-2/h3-6H,1-2H3", "smiles": "COC(=O)c1cc(OC)ccc1"}, {"compound_id": 3261246, "pref_name": "6-ETHYLPYRIDIN-2-AMINE", "inchikey": "JXKAUUVMXZIJNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-2-6-4-3-5-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)", "smiles": "CCc1[nH+]c(N)ccc1"}, {"compound_id": 3192820, "pref_name": "2-METHYLBUTYL ISOVALERATE", "inchikey": "CYGPPWVXOWCHJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3", "smiles": "CCC(C)COC(=O)CC(C)C"}, {"compound_id": 3200800, "pref_name": "2-BROMOPHENYLACETIC ACID", "inchikey": "DWXSYDKEWORWBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "[O-]C(=O)Cc1c(Br)cccc1"}, {"compound_id": 3445003, "pref_name": "(E)-3,4-DIBROMO-1-(4-(3-P-TOLYLACRYLOYL)PHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "OJOLBOVNQGTQIU-IZZDOVSWSA-N", "inchi": "InChI=1S/C20H13Br2NO3/c1-12-2-4-13(5-3-12)6-11-16(24)14-7-9-15(10-8-14)23-19(25)17(21)18(22)20(23)26/h2-11H,1H3/b11-6+", "smiles": "Cc1ccc(\\C=C\\C(=O)c2ccc(cc2)N3C(=O)C(=C(Br)C3=O)Br)cc1"}, {"compound_id": 3226999, "pref_name": "SODIUM 10-ACETOXY-1-OCTYLDECYL SULPHATE", "inchikey": "WHMNEHNTCGNPEU-UHFFFAOYSA-M", "inchi": "InChI=1/C20H40O6S.Na/c1-3-4-5-6-10-13-16-20(26-27(22,23)24)17-14-11-8-7-9-12-15-18-25-19(2)21;/h20H,3-18H2,1-2H3,(H,22,23,24);/q;+1/p-1", "smiles": "[Na+].O=C(OCCCCCCCCCC(OS(=O)(=O)[O-])CCCCCCCC)C"}, {"compound_id": 3257515, "pref_name": "BENZENE, 1,4-DIBUTOXY-2-CHLORO-5-NITRO-", "inchikey": "BFTZBYNTVYQUNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20ClNO4/c1-3-5-7-19-13-10-12(16(17)18)14(9-11(13)15)20-8-6-4-2/h9-10H,3-8H2,1-2H3", "smiles": "CCCCOc1cc(c(OCCCC)cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3204503, "pref_name": "DIMETHYL UNDECANEDIOATE", "inchikey": "LADJFIHHYMBJHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3", "smiles": "COC(=O)CCCCCCCCCC(=O)OC"}, {"compound_id": 3226738, "pref_name": "BENZO-1,2,3-THIADIAZOLE", "inchikey": "FNQJDLTXOVEEFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-8-9-6/h1-4H", "smiles": "s1nnc2c1cccc2"}, {"compound_id": 2321003, "pref_name": "PYRUVATE SODIUM", "inchikey": "DAEPDZWVDSPTHF-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1", "smiles": "CC(=O)C(=O)[O-].[Na+]"}, {"compound_id": 3444818, "pref_name": "ETHYL 4-((4-BROMOPHENETHYL)(3-HYDROXY-4-METHOXYBENZYL)AMINO)BUTANOATE", "inchikey": "XXOJVZADHALPFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28BrNO4/c1-3-28-22(26)5-4-13-24(14-12-17-6-9-19(23)10-7-17)16-18-8-11-21(27-2)20(25)15-18/h6-11,15,25H,3-5,12-14,16H2,1-2H3", "smiles": "CCOC(=O)CCCN(CCc1ccc(Br)cc1)Cc2ccc(OC)c(O)c2"}, {"compound_id": 3244535, "pref_name": "3,5-BIS(4-CHLOROBENZOATE)-2-DEOXY-A-D-ERYTHRO-PENTOFURANOSYL CHLORIDE", "inchikey": "QEHCZULNFYDPPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15Cl3O5/c20-13-5-1-11(2-6-13)18(23)25-10-16-15(9-17(22)26-16)27-19(24)12-3-7-14(21)8-4-12/h1-8,15-17H,9-10H2", "smiles": "ClC1CC(OC(=O)c2ccc(Cl)cc2)C(COC(=O)c3ccc(Cl)cc3)O1"}, {"compound_id": 3455019, "pref_name": "8-(2,4,6-TRIETHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "DGSXTLDNTZMWAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2O3/c1-4-13-11-14(5-2)16(15(6-3)12-13)17-18(22)20-7-9-24-10-8-21(20)19(17)23/h11-12,17H,4-10H2,1-3H3", "smiles": "CCc1cc(CC)c(C2C(=O)N3CCOCCN3C2=O)c(CC)c1"}, {"compound_id": 3243172, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 3-BENZOYL-", "inchikey": "GDYNSPPOLCIHSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O3/c19-17(12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)11-16(15)18(20)21/h1-11H,(H,20,21)", "smiles": "OC(=O)c1c(cc2ccccc2c1)C(=O)c1ccccc1"}, {"compound_id": 3458996, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-((S)-2-MERCAPTOPENTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "MJEAJLOGMRNZPB-KEKNWZKVSA-N", "inchi": "InChI=1S/C26H32N2O4S/c1-2-8-22(33)23(29)28-26(15-6-7-16-26)25(32)27-21(24(30)31)17-18-11-13-20(14-12-18)19-9-4-3-5-10-19/h3-5,9-14,21-22,33H,2,6-8,15-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t21?,22-/m0/s1", "smiles": "CCC[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 3231190, "pref_name": "2-PROPIONITRILE, 3-[(4-METHYLPHENYL)SULFONYL]-", "inchikey": "DOEWDSDBFRHVAP-KRXBUXKQSA-N", "inchi": "InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+", "smiles": "Cc1ccc(cc1)[S](=O)(=O)C=CC#N"}, {"compound_id": 2123466, "pref_name": "CINOXACIN", "inchikey": "VDUWPHTZYNWKRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)", "smiles": "CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3"}, {"compound_id": 3211416, "pref_name": "N-(3-(6-METHOXY-2-BENZOTHIAZOLYL)-2-OXO-2H-1-BENZOPYRAN-7-YL)BENZENESULPHONAMIDE", "inchikey": "ANCBQOCCNJLKDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16N2O5S2/c1-29-16-9-10-19-21(13-16)31-22(24-19)18-11-14-7-8-15(12-20(14)30-23(18)26)25-32(27,28)17-5-3-2-4-6-17/h2-13,25H,1H3", "smiles": "COc1cc2c(cc1)nc(s2)c1cc2c(oc1=O)cc(NS(=O)(=O)c1ccccc1)cc2"}, {"compound_id": 3445199, "pref_name": "3,3'-((5,8-DIHYDROQUINOLIN-3-YL)METHYLENE)BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "WQCXZOCUZUVXCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H19NO6/c30-25-17-8-2-5-11-20(17)34-27(32)23(25)22(16-13-15-7-1-4-10-19(15)29-14-16)24-26(31)18-9-3-6-12-21(18)35-28(24)33/h1-6,8-9,11-14,22,30-31H,7,10H2", "smiles": "OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4cnc5CC=CCc5c4)C(=O)Oc6ccccc16"}, {"compound_id": 3221865, "pref_name": "N-(2,4-DINITROPHENYL)-L-TRYPTOPHAN", "inchikey": "LAPUOPKWYOOCKL-HNNXBMFYSA-N", "inchi": "InChI=1/C17H14N4O6/c22-17(23)15(7-10-9-18-13-4-2-1-3-12(10)13)19-14-6-5-11(20(24)25)8-16(14)21(26)27/h1-6,8-9,15,18-19H,7H2,(H,22,23)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC2=CNC=3C=CC=CC32"}, {"compound_id": 2324644, "pref_name": "ICAPAMESPIB", "inchikey": "UYODNJZBUUEXPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23IN6O2S/c1-19(2,3)8-22-4-5-26-17-15(16(21)23-9-24-17)25-18(26)29-14-7-13-12(6-11(14)20)27-10-28-13/h6-7,9,22H,4-5,8,10H2,1-3H3,(H2,21,23,24)", "smiles": "CC(C)(C)CNCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21"}, {"compound_id": 3254455, "pref_name": "2-BUTANETHIOL, 2-METHYL-", "inchikey": "IQIBYAHJXQVQGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3", "smiles": "CCC(C)(C)S"}, {"compound_id": 3218304, "pref_name": "APOHYOSCINE", "inchikey": "JJNVDCBKBUSUII-JGPUMOJJSA-N", "smiles": "CN1[C@@H]2C[C@H](C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(=C)c4ccccc4"}, {"compound_id": 3195203, "pref_name": "3-(1,3-DIHYDRO-3-OXO-2H-INDOL-2-YLIDENE)-1,3-DIHYDRO-2H-INDOL-2-ONE", "inchikey": "CRDNMYFJWFXOCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)", "smiles": "c1ccc2c(c1)/C(=C3/C(=O)c4ccccc4N3)/C(=O)N2"}, {"compound_id": 3245327, "pref_name": "2-ETHOXYETHYL N-(4-(3-METHYL-5-ISOXAZOLYL)-2-THIAZOLYL)OXAMATE", "inchikey": "IKYTUOHXXXPNOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O5S/c1-3-19-4-5-20-12(18)11(17)15-13-14-9(7-22-13)10-6-8(2)16-21-10/h6-7H,3-5H2,1-2H3,(H,14,15,17)", "smiles": "CCOCCOC(=O)C(=O)Nc1scc(n1)c2onc(C)c2"}, {"compound_id": 3225549, "pref_name": "1,1-BIS(N-ACETYLCARBAMOYL)ETHYL ACETATE", "inchikey": "VXVZLUGHWLVUEA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O6/c1-5(13)11-8(16)10(4,18-7(3)15)9(17)12-6(2)14/h1-4H3,(H,11,13,16)(H,12,14,17)", "smiles": "O=C(OC(C(=O)NC(=O)C)(C(=O)NC(=O)C)C)C"}, {"compound_id": 2124683, "pref_name": "MILTEFOSINE", "inchikey": "PQLXHQMOHUQAKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C"}, {"compound_id": 3441644, "pref_name": "(+)-(6S)-PARASORBIC ACID", "inchikey": "DYNKRGCMLGUEMN-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1", "smiles": "C[C@H]1CC=CC(=O)O1"}, {"compound_id": 3433462, "pref_name": "(1S,4S,5R,9S,10R,13R)-N-HEXYL-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECANE-5-CARBOXAMIDE", "inchikey": "NGNXJOVEWBOYAW-PNWDGVCJSA-N", "inchi": "InChI=1S/C26H43NO/c1-5-6-7-8-16-27-23(28)25(4)14-9-13-24(3)21(25)12-15-26-17-19(2)20(18-26)10-11-22(24)26/h20-22H,2,5-18H2,1,3-4H3,(H,27,28)/t20?,21-,22-,24+,25+,26+/m0/s1", "smiles": "CCCCCCNC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]34C[C@H](CC[C@@H]23)C(=C)C4"}, {"compound_id": 3428003, "pref_name": "5-[2-(3,5-DIHYDROXYPHENYL)-(E)-1-ETHENYL]-1,3-BENZENEDIOL ", "inchikey": "NPUWPQJIMKMGDE-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h1-8,15-18H/b2-1+", "smiles": "Oc1cc(O)cc(\\C=C\\c2cc(O)cc(O)c2)c1"}, {"compound_id": 3431225, "pref_name": "4-(3-PHENYL-1H-INDOL-2-YL)BENZENESULFONAMIDE", "inchikey": "DBYVEERPFTUGSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O2S/c21-25(23,24)16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)22-20/h1-13,22H,(H2,21,23,24)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2c4ccccc4"}, {"compound_id": 3430857, "pref_name": "PIPLARTINE", "inchikey": "VABYUUZNAVQNPG-BQYQJAHWSA-N", "inchi": "InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+", "smiles": "COc1cc(\\C=C\\C(=O)N2CCC=CC2=O)cc(OC)c1OC"}, {"compound_id": 3437304, "pref_name": "6,6-DICYCLOHEPTYL-3-METHOXY-3-(4-(METHYLTHIO)PHENYL)-3,6-DIHYDRO-2H-PYRAN", "inchikey": "IUECLOSQPKVHQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H40O2S/c1-28-26(22-15-17-25(30-2)18-16-22)19-20-27(29-21-26,23-11-7-3-4-8-12-23)24-13-9-5-6-10-14-24/h15-20,23-24H,3-14,21H2,1-2H3", "smiles": "COC1(COC(C=C1)(C2CCCCCC2)C3CCCCCC3)c4ccc(SC)cc4"}, {"compound_id": 3242811, "pref_name": "CYTIDYLYL(5'<U+2192>3')ADENOSINE", "inchikey": "NHEPQPHJXSVOGF-UHFFFAOYSA-N", "inchi": "InChI=1/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)17-12(30)11(29)8(37-17)4-35-39(33,34)38-14-7(3-28)36-18(13(14)31)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)", "smiles": "O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OC3C(O)C(OC3CO)N4C=NC=5C(=NC=NC54)N)C(O)C2O"}, {"compound_id": 3246729, "pref_name": "ISOLEUKOTOXIN", "inchikey": "CCPPLLJZDQAOHD-FLIBITNWSA-N", "inchi": "InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-", "smiles": "CCCCCC1C(C/C=CCCCCCCCC(=O)O)O1"}, {"compound_id": 3438520, "pref_name": "(S)-N-(BENZO[D]THIAZOL-2-YL)-1-((R)-2-(2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "UZGKPXAUMDCNLF-HIFRSBDPSA-N", "inchi": "InChI=1S/C20H26N4O4S/c1-2-3-7-13(12-17(25)23-28)19(27)24-11-6-9-15(24)18(26)22-20-21-14-8-4-5-10-16(14)29-20/h4-5,8,10,13,15,28H,2-3,6-7,9,11-12H2,1H3,(H,23,25)(H,21,22,26)/t13-,15+/m1/s1", "smiles": "CCCC[C@H](CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)Nc2nc3ccccc3s2"}, {"compound_id": 3437328, "pref_name": "3-METHYL-2-(2'-FLOROPHENYL)BENZOPYRON-4-ONE", "inchikey": "UWUNPSYSMHUXCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11FO2/c1-10-15(18)12-7-3-5-9-14(12)19-16(10)11-6-2-4-8-13(11)17/h2-9H,1H3", "smiles": "CC1=C(Oc2ccccc2C1=O)c3ccccc3F"}, {"compound_id": 3205797, "pref_name": "POTASSIUM 4-OXO-2-THIOXOTHIAZOLIDIN-3-ETHANESULPHONATE", "inchikey": "VPACZHHWMBGFHC-UHFFFAOYSA-M", "inchi": "InChI=1/C5H7NO4S3.K/c7-4-3-12-5(11)6(4)1-2-13(8,9)10;/h1-3H2,(H,8,9,10);/q;+1/p-1", "smiles": "[K+].O=C1N(C(=S)SC1)CCS(=O)(=O)[O-]"}, {"compound_id": 3256024, "pref_name": "(2,3,4,5,6-PENTAFLUOROPHENYL)ACETYL CHLORIDE", "inchikey": "UUHZXQCRVUYLII-UHFFFAOYSA-N", "inchi": "InChI=1/C8H2ClF5O/c9-3(15)1-2-4(10)6(12)8(14)7(13)5(2)11/h1H2", "smiles": "O=C(Cl)CC=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3443791, "pref_name": "6-(3-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE", "inchikey": "WGUGXXDMVYLMFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N4O2/c1-27-18-10-7-15(8-11-18)21-25-23-14-26(21)17-9-12-19-20(13-17)28-22(24-19)16-5-3-2-4-6-16/h2-14H,1H3", "smiles": "COc1ccc(cc1)c2nncn2c3ccc4nc(oc4c3)c5ccccc5"}, {"compound_id": 3224029, "pref_name": "4-HYDROXY-3,3-BIS(HYDROXYMETHYL)BUTYRALDEHYDE", "inchikey": "SNBWCDIAEFVYLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O4/c7-2-1-6(3-8,4-9)5-10/h2,8-10H,1,3-5H2", "smiles": "OCC(CO)(CO)CC=O"}, {"compound_id": 3227894, "pref_name": "CADMIUM SULPHATE", "inchikey": "QCUOBSQYDGUHHT-UHFFFAOYSA-L", "inchi": "InChI=1/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "smiles": "[Cd+2].[O-]S(=O)(=O)[O-]"}, {"compound_id": 3214110, "pref_name": "4-METHYL-4-(5-METHYL-2-FURYL)PENTAN-2-ONE", "inchikey": "QCAUMBKKZVOPPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-8(12)7-11(3,4)10-6-5-9(2)13-10/h5-6H,7H2,1-4H3", "smiles": "CC(=O)CC(C)(C)c1ccc(C)o1"}, {"compound_id": 3234968, "pref_name": "C8 ALCOHOL, PREDOMINATELY LINEAR, 20 EO", "inchikey": "ORGFCTTXHQUJOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H98O21/c1-2-3-4-5-6-7-9-50-11-13-52-15-17-54-19-21-56-23-25-58-27-29-60-31-33-62-35-37-64-39-41-66-43-45-68-47-48-69-46-44-67-42-40-65-38-36-63-34-32-61-30-28-59-26-24-57-22-20-55-18-16-53-14-12-51-10-8-49/h49H,2-48H2,1H3", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3253038, "pref_name": "COBALT(II) 4-OXOPENT-2-EN-2-OLATE", "inchikey": "UTYYEGLZLFAFDI-UHFFFAOYSA-L", "inchi": "InChI=1/2C5H8O2.Co/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2", "smiles": "CC(=O)C=C(C)O[Co]OC(=CC(=O)C)C"}, {"compound_id": 3223167, "pref_name": "2,2-DIFLUORO-1,3-BENZODIOXOLE-5-CARBOXYLIC ACID", "inchikey": "VJLDRFCNFNQTTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F2O4/c9-8(10)13-5-2-1-4(7(11)12)3-6(5)14-8/h1-3H,(H,11,12)", "smiles": "[O-]C(=O)c1ccc2OC(F)(F)Oc2c1"}, {"compound_id": 3441798, "pref_name": "2-(METHYLSULFONYL)-5-(2-METHOXYPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "VGKSBXDIAUCDDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O4S/c1-15-8-6-4-3-5-7(8)9-11-12-10(16-9)17(2,13)14/h3-6H,1-2H3", "smiles": "COc1ccccc1c2oc(nn2)S(=O)(=O)C"}, {"compound_id": 3454829, "pref_name": "METHYL 3-METHOXY-8,8-DIMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBOXYLATE", "inchikey": "CYQGNTPZNQLKGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O3/c1-15(2)7-5-6-10-8-13(17-3)11(9-12(10)15)14(16)18-4/h8-9H,5-7H2,1-4H3", "smiles": "COC(=O)c1cc2c(CCCC2(C)C)cc1OC"}, {"compound_id": 3122913, "pref_name": "FIPAXALPARANT", "inchikey": "SOJDTNUCCXWTMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)", "smiles": "COc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1"}, {"compound_id": 3454710, "pref_name": "1-(3-ETHOXY-2-METHYLPROPYL)-3-METHYL-2-NITROGUANIDINE", "inchikey": "VMYQKFSHCRBAMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N4O3/c1-4-15-6-7(2)5-10-8(9-3)11-12(13)14/h7H,4-6H2,1-3H3,(H2,9,10,11)", "smiles": "CCOCC(C)CN\\C(=N\\[N+](=O)[O-])\\NC"}, {"compound_id": 3200859, "pref_name": "2-OCTENOIC ACID, ETHYL ESTER", "inchikey": "AISZSTYLOVXFII-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3", "smiles": "CCOC(=O)C=CCCCCC"}, {"compound_id": 3235842, "pref_name": "TIENILIC ACID-S-OXIDE", "inchikey": "QEVMJPARVMJGMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2O5S/c14-11-7(13(18)9-2-1-5-21(9)19)3-4-8(12(11)15)20-6-10(16)17/h1-5H,6H2,(H,16,17)", "smiles": "c1cc(C(=O)c2ccc(c(c2Cl)Cl)OCC(=O)O)s(=O)c1"}, {"compound_id": 3239734, "pref_name": "ETHANONE, 1-(1-HYDROXY-2-NAPHTHALENYL)-", "inchikey": "JBGJVMVWYWUVOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c1-8(13)10-7-6-9-4-2-3-5-11(9)12(10)14/h2-7,14H,1H3", "smiles": "CC(=O)c1ccc2ccccc2c1O"}, {"compound_id": 3448084, "pref_name": "1-METHYL-3-(4-NITROPHENOXY)BENZENE", "inchikey": "DLKBRTKDSDXWNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c1-10-3-2-4-13(9-10)17-12-7-5-11(6-8-12)14(15)16/h2-9H,1H3", "smiles": "Cc1cccc(Oc2ccc(cc2)[N+](=O)[O-])c1"}, {"compound_id": 3214584, "pref_name": "1-METHOXYHEXAN-2-ONE", "inchikey": "HPVRZSQOEHEUKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-3-4-5-7(8)6-9-2/h3-6H2,1-2H3", "smiles": "CCCCC(=O)COC"}, {"compound_id": 3195441, "pref_name": "METHOXYMETHYL SALICYLATE", "inchikey": "NTIBMIIYTKPBNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-6-13-9(11)7-4-2-3-5-8(7)10/h2-5,10H,6H2,1H3", "smiles": "COCOC(=O)c1c(O)cccc1"}, {"compound_id": 3432123, "pref_name": "N5-BENZYL-3-((4-CHLOROPHENYLTHIO)METHYL)-N4-ISOPROPYLISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "DZFUBCVDJCIKLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN3O3S/c1-14(2)25-21(27)19-18(13-30-17-10-8-16(23)9-11-17)26-29-20(19)22(28)24-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,24,28)(H,25,27)", "smiles": "CC(C)NC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3222875, "pref_name": "1,2-ETHANEDIAMINE, N,N'-DIMETHYL-N,N'-BIS[2-(METHYLAMINO)ETHYL]-", "inchikey": "GJITZQJJXMCHBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H26N4/c1-11-5-7-13(3)9-10-14(4)8-6-12-2/h11-12H,5-10H2,1-4H3", "smiles": "CNCCN(C)CCN(C)CCNC"}, {"compound_id": 3252330, "pref_name": "8-BUTOXY-2,6-DIMETHYLOCT-2-ENE", "inchikey": "ZEBHRRNMSFKVIM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O/c1-5-6-11-15-12-10-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3", "smiles": "O(CCCC)CCC(C)CCC=C(C)C"}, {"compound_id": 3235611, "pref_name": "3-METHYL-2-PHENYLBUTYRALDEHYDE", "inchikey": "UKEXEDXJYSMZGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-9,11H,1-2H3", "smiles": "O=CC(C=1C=CC=CC1)C(C)C"}, {"compound_id": 2126907, "pref_name": "HENATINIB", "inchikey": "MCTXSDCWFQAGFS-UEXNTNOUSA-N", "inchi": "InChI=1S/C25H29FN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/b19-12-/t17-/m1/s1", "smiles": "Cc1c(/C=C2\\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CCC2"}, {"compound_id": 3427714, "pref_name": "5-BUTYL-2-ISOPROPYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "HUUJBXWDCSBHBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N7O/c1-4-5-10-21-26-30(16(2)3)23(31)29(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)22-24-27-28-25-22/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,24,25,27,28)", "smiles": "CCCCC1=NN(C(C)C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3200121, "pref_name": "1-PHENYL-2-[4-(PHENYLMETHOXY)PHENYL]HYDRAZINE", "inchikey": "DQCPCVSZUQXIDF-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N2O/c1-3-7-16(8-4-1)15-22-19-13-11-18(12-14-19)21-20-17-9-5-2-6-10-17/h1-14,20-21H,15H2", "smiles": "O(C1=CC=C(C=C1)NNC=2C=CC=CC2)CC=3C=CC=CC3"}, {"compound_id": 3193361, "pref_name": "DEMEGESTONE", "inchikey": "JWAHBTQSSMYISL-MHTWAQMVSA-N", "inchi": "InChI=1/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3", "smiles": "CC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C"}, {"compound_id": 3428316, "pref_name": "2-BENZYL-5,7-DIMETHYLNAPHTHALEN-1-OL ", "inchikey": "YRFBTYHHTFUJCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O/c1-13-10-14(2)17-9-8-16(19(20)18(17)11-13)12-15-6-4-3-5-7-15/h3-11,20H,12H2,1-2H3", "smiles": "Cc1cc(C)c2ccc(Cc3ccccc3)c(O)c2c1"}, {"compound_id": 2320673, "pref_name": "TETRAHYDROPALMATINE", "inchikey": "AEQDJSLRWYMAQI-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1", "smiles": "COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2"}, {"compound_id": 3239927, "pref_name": "P-MENTHATRIENE", "inchikey": "XNMPFDIYAMOYRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4,6H,1,5,7H2,2-3H3", "smiles": "CC(=C)C1=CC=C(C)CC1"}, {"compound_id": 3228257, "pref_name": "1-(HEXOPYRANOSYLOXY)-9,10,14-TRIMETHYL-11-OXO-20,24-EPOXY-4,9-CYCLO-9,10-SECOCHOLEST-5-EN-25-YL HEXOPYRANOSIDE (GRATIOSIDE)", "inchikey": "MEOQGLVBDBQZTF-LPXUVMGASA-N", "inchi": "InChI=1S/C42H68O14/c1-37(2)20-9-11-25-39(5)15-13-24(41(7)16-14-28(55-41)38(3,4)56-36-34(51)32(49)30(47)23(19-44)53-36)40(39,6)17-26(45)42(25,8)21(20)10-12-27(37)54-35-33(50)31(48)29(46)22(18-43)52-35/h9,21-25,27-36,43-44,46-51H,10-19H2,1-8H3/t21-,22-,23-,24+,25+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,39+,40-,41+,42+/m1/s1", "smiles": "C[C@]1(CC[C@H](O1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C"}, {"compound_id": 3226085, "pref_name": "3-(10H-PHENOTHIAZIN-10-YL)PROPANOIC ACID", "inchikey": "VNTAONUWHQBAMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2S/c17-15(18)9-10-16-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16/h1-8H,9-10H2,(H,17,18)", "smiles": "OC(=O)CCN1c2ccccc2Sc2ccccc12"}, {"compound_id": 3208439, "pref_name": "TRISODIUM THIOPHOSPHATE", "inchikey": "RIFYBBXGYKFBFC-UHFFFAOYSA-K", "inchi": "InChI=1/3Na.H3O3PS/c;;;1-4(2,3)5/h;;;(H3,1,2,3,5)/q3*+1;/p-3", "smiles": "[Na+].[Na+].[Na+].O=P([O-])([O-])[S-]"}, {"compound_id": 3445236, "pref_name": "1-(4-ACETAMIDO)PHENOXY-3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PIPERIDIN-1-YL)PROPAN-2-OL", "inchikey": "DZUIJXAKNAJLGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27F3N2O4/c1-16(29)27-18-4-8-20(9-5-18)31-15-19(30)14-28-12-10-22(11-13-28)32-21-6-2-17(3-7-21)23(24,25)26/h2-9,19,22,30H,10-15H2,1H3,(H,27,29)", "smiles": "CC(=O)Nc1ccc(OCC(O)CN2CCC(CC2)Oc3ccc(cc3)C(F)(F)F)cc1"}, {"compound_id": 3243412, "pref_name": "2-PROPANONE, 1,1-DIETHOXY-3-PHENYL-", "inchikey": "LFYMGSKZVOVUKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3", "smiles": "CCOC(OCC)C(=O)Cc1ccccc1"}, {"compound_id": 3211199, "pref_name": "METHYL(PENTACHLOROPHENOLATO)MERCURY", "inchikey": "QFSGULCPPNDNPU-UHFFFAOYSA-M", "inchi": "InChI=1S/C6HCl5O.CH3.Hg/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h12H;1H3;/q;;+1/p-1", "smiles": "C[Hg]Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3206793, "pref_name": "2,2'-METHYLENEBIS(4-TERT-BUTYL-6-CYCLOHEXYLPHENOL)", "inchikey": "YUPWBJDKWZQHOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H48O2/c1-32(2,3)26-18-24(30(34)28(20-26)22-13-9-7-10-14-22)17-25-19-27(33(4,5)6)21-29(31(25)35)23-15-11-8-12-16-23/h18-23,34-35H,7-17H2,1-6H3", "smiles": "CC(C)(C)c1cc(C2CCCCC2)c(O)c(Cc2cc(cc(C3CCCCC3)c2O)C(C)(C)C)c1"}, {"compound_id": 3228146, "pref_name": "4-METHYLCYCLOHEXANE-1,3-DIAMINE", "inchikey": "QTKDDPSHNLZGRO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16N2/c1-5-2-3-6(8)4-7(5)9/h5-7H,2-4,8-9H2,1H3", "smiles": "NC1CCC(C)C(N)C1"}, {"compound_id": 3222614, "pref_name": "BENZENAMINE, 2,5-DIETHOXY-4-[(4-METHYLPHENYL)THIO]-", "inchikey": "ONYJVUIBPVYRDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO2S/c1-4-19-15-11-17(16(20-5-2)10-14(15)18)21-13-8-6-12(3)7-9-13/h6-11H,4-5,18H2,1-3H3", "smiles": "CCOc1cc(N)c(OCC)cc1Sc1ccc(C)cc1"}, {"compound_id": 3448939, "pref_name": "2-ALLYL-1-(ALLYLOXY)-4-METHOXYBENZENE", "inchikey": "GYIGLGXOCHXJRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O2/c1-4-6-11-10-12(14-3)7-8-13(11)15-9-5-2/h4-5,7-8,10H,1-2,6,9H2,3H3", "smiles": "COc1ccc(OCC=C)c(CC=C)c1"}, {"compound_id": 3250258, "pref_name": "4-NITROSTYRENE (STABILIZED WITH TBC)", "inchikey": "YFZHODLXYNDBSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2", "smiles": "[O-][N+](=O)c1ccc(C=C)cc1"}, {"compound_id": 3214230, "pref_name": "N-[4-CHLORO-3-[[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]-2-(3-PENTADECYLPHENOXY)BUTYRAMIDE", "inchikey": "XICDCGUXWHQKLO-UHFFFAOYSA-N", "inchi": "InChI=1/C40H50Cl4N4O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-28-19-17-20-31(23-28)51-36(4-2)40(50)45-30-21-22-32(42)35(26-30)46-37-27-38(49)48(47-37)39-33(43)24-29(41)25-34(39)44/h17,19-26,36H,3-16,18,27H2,1-2H3,(H,45,50)(H,46,47)", "smiles": "O=C(NC1=CC=C(Cl)C(=C1)NC2=NN(C(=O)C2)C=3C(Cl)=CC(Cl)=CC3Cl)C(OC4=CC=CC(=C4)CCCCCCCCCCCCCCC)CC"}, {"compound_id": 3212350, "pref_name": "CLOBUZARIT", "inchikey": "UGOFYAXVVVXMQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)", "smiles": "CC(C)(OCc1ccc(cc1)c1ccc(Cl)cc1)C(=O)O"}, {"compound_id": 3444780, "pref_name": "6-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-2-(2-(4-(4-FLUOROPHENYL)PIPERAZIN-1-YL)-2-OXOETHYL)PYRIDAZIN-3(2H)-ONE", "inchikey": "HNRMLYZVSSDVBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23FN6O2/c1-15-13-16(2)28(23-15)19-7-8-20(29)27(24-19)14-21(30)26-11-9-25(10-12-26)18-5-3-17(22)4-6-18/h3-8,13H,9-12,14H2,1-2H3", "smiles": "Cc1cc(C)n(n1)C2=NN(CC(=O)N3CCN(CC3)c4ccc(F)cc4)C(=O)C=C2"}, {"compound_id": 3214551, "pref_name": "TRIBENURON-METHYL", "inchikey": "VLCQZHSMCYCDJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)", "smiles": "COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1"}, {"compound_id": 3456565, "pref_name": "N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2,6-DIMETHOXYBENZAMIDE", "inchikey": "CHAYRXZJAZXJRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O3S/c1-23-12-4-3-5-13(24-2)14(12)15(22)19-17-21-20-16(25-17)10-6-8-11(18)9-7-10/h3-9H,1-2H3,(H,19,21,22)", "smiles": "COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccc(Cl)cc3"}, {"compound_id": 3442117, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N-ETHYL-2-IMINO-3-METHYL-5-NITRO-2,3-DIHYDROTHIAZOL-4-AMINE", "inchikey": "IPIAOJFBSOJNAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClN5O2S/c1-3-17(7-8-4-5-9(13)15-6-8)10-11(18(19)20)21-12(14)16(10)2/h4-6,14H,3,7H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(SC(=N)N2C)[N+](=O)[O-]"}, {"compound_id": 3220677, "pref_name": "1,1,1,2-TETRACHLOROETHANE", "inchikey": "QVLAWKAXOMEXPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2", "smiles": "ClCC(Cl)(Cl)Cl"}, {"compound_id": 3218941, "pref_name": "IOMETOPANE (123 I)", "inchikey": "YOPOKGULBANIGH-WNVRSZDWSA-N", "inchi": "InChI=1S/C16H20INO2/c1-9-7-12-8-13(10-3-5-11(17)6-4-10)14(15(9)18-12)16(19)20-2/h3-6,9,12-15,18H,7-8H2,1-2H3/t9?,12?,13-,14+,15?/m1/s1/i17-4", "smiles": "COC(=O)[C@H]1[C@H](CC2CC(C)C1N2)c3ccc([123I])cc3"}, {"compound_id": 3259172, "pref_name": "1-(2,5-DISULPHOPHENYL)-4,5-DIHYDRO-5-OXO-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "ULKCUTGVHUHOEK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8N2O9S2/c13-9-4-6(10(14)15)11-12(9)7-3-5(22(16,17)18)1-2-8(7)23(19,20)21/h1-3H,4H2,(H,14,15)(H,16,17,18)(H,19,20,21)", "smiles": "O=C(O)C1=NN(C(=O)C1)C2=CC(=CC=C2S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3256497, "pref_name": "(3R-(3ALPHA,3ABETA,6ALPHA,7BETA,8AALPHA))-OCTAHYDRO-3,6,8,8-TETRAMETHYL-1H-3A,7-METHANOAZULEN-5-YL PROPIONATE", "inchikey": "VJHOUDVWZXUGCF-QKQJOVNMSA-N", "inchi": "InChI=1S/C18H30O2/c1-6-16(19)20-14-10-18-9-13(12(14)3)17(4,5)15(18)8-7-11(18)2/h11-15H,6-10H2,1-5H3/t11-,12+,13-,14+,15-,18+/m1/s1", "smiles": "CCC(=O)OC1CC23CC(C1C)C(C)(C)C2CC[C@H]3C"}, {"compound_id": 3437371, "pref_name": "3-[2-(4-HYDROXY-PHENYLAMINO)-ETHYL]-5,5-DIPHENYL-IMIDAZOLIDINE-2,4-DIONE", "inchikey": "WMYPLIJMQZYLSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O3/c27-20-13-11-19(12-14-20)24-15-16-26-21(28)23(25-22(26)29,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,24,27H,15-16H2,(H,25,29)", "smiles": "Oc1ccc(NCCN2C(=O)NC(C2=O)(c3ccccc3)c4ccccc4)cc1"}, {"compound_id": 3238971, "pref_name": "FERROCHOLINATE", "inchikey": "ZHLIHSZACGWVMX-UHFFFAOYSA-J", "inchi": "InChI=1S/C6H8O6.Fe.H2O/c7-4(8)1-3(6(11)12)2-5(9)10;;/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H2/q;+4;/p-4", "smiles": "O|[Fe]|1|2|OC(=O)CC(CC(O|1)=O)C(O|2)=O.C[N+](C)(C)CCO"}, {"compound_id": 3441005, "pref_name": "(5Z)-3(4-BROMOBENZYL)-5-(2-CHLORO-4-DIMETHYLAMINOBENZYLIDENE)-5H-FURAN-2-ONE", "inchikey": "FDJDCSWLPLXDEM-VCHYOVAHSA-N", "inchi": "InChI=1S/C20H17BrClNO2/c1-23(2)17-8-5-14(19(22)12-17)10-18-11-15(20(24)25-18)9-13-3-6-16(21)7-4-13/h3-8,10-12H,9H2,1-2H3/b18-10+", "smiles": "CN(C)c1ccc(\\C=C/2\\OC(=O)C(=C2)Cc3ccc(Br)cc3)c(Cl)c1"}, {"compound_id": 3230412, "pref_name": "4-PIPERIDINECARBOXYLIC ACID, 4-HYDROXY-2,2,6,6-TETRAMETHYL-", "inchikey": "UWDMKTDPDJCJOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO3/c1-8(2)5-10(14,7(12)13)6-9(3,4)11-8/h11,14H,5-6H2,1-4H3,(H,12,13)", "smiles": "CC1(C)CC(O)(CC(C)(C)N1)C(=O)O"}, {"compound_id": 3455621, "pref_name": "6-METHOXY-2-OCTYL-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "RVIJEDOAMUKUAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35NO3/c1-3-4-5-6-7-9-12-18-20(22)17(15-19(23-2)24-18)16-21-13-10-8-11-14-21/h15,18-19H,3-14,16H2,1-2H3", "smiles": "CCCCCCCCC1OC(OC)C=C(CN2CCCCC2)C1=O"}, {"compound_id": 3433419, "pref_name": "2-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]ACETIC ACID METHYL ESTER", "inchikey": "QTYBAZNGUGMOMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN5O4/c1-4-21(8-12-5-6-14(17)18-7-12)16-13(22(24)25)9-20(11-19(16)2)10-15(23)26-3/h5-7H,4,8-11H2,1-3H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CC(=O)OC)CN2C)[N+](=O)[O-]"}, {"compound_id": 3253054, "pref_name": "2-NITROPROPAN-1-OL", "inchikey": "PCNWBUOSTLGPMI-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7NO3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3", "smiles": "O=[N+]([O-])C(C)CO"}, {"compound_id": 3229789, "pref_name": "ZINC HYDROGEN SULFATE 2-AMINO-4-(METHYLSULFANYL)BUTANOATE (1/1/1)", "inchikey": "ROUREIAZUKQVBD-UHFFFAOYSA-L", "inchi": "InChI=1S/C5H11NO2S.H2O4S.Zn/c1-9-3-2-4(6)5(7)8;1-5(2,3)4;/h4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4);/q;;+2/p-2", "smiles": "[Zn++].OS([O-])(=O)=O.CSCCC(N)C([O-])=O"}, {"compound_id": 3254882, "pref_name": "O-TERT-BUTYLSTYRENE", "inchikey": "LUECERFWADIZPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16/c1-5-10-8-6-7-9-11(10)12(2,3)4/h5-9H,1H2,2-4H3", "smiles": "CC(C)(C)c1c(C=C)cccc1"}, {"compound_id": 3453919, "pref_name": "METHYL 2-(3-((2,4-DICHLOROPHENOXY)METHYL)PHENYL)-2-METHOXYACETATE", "inchikey": "FPEMBXBUFQZMPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2O4/c1-21-16(17(20)22-2)12-5-3-4-11(8-12)10-23-15-7-6-13(18)9-14(15)19/h3-9,16H,10H2,1-2H3", "smiles": "COC(C(=O)OC)c1cccc(COc2ccc(Cl)cc2Cl)c1"}, {"compound_id": 3437360, "pref_name": "3-[2-(4-HYDROXY-PHENYLAMINO)-ETHYL]-5-PHENYL-OXAZOLIDINE-2,4-DIONE", "inchikey": "ISFOFTMWFRCYAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O4/c20-14-8-6-13(7-9-14)18-10-11-19-16(21)15(23-17(19)22)12-4-2-1-3-5-12/h1-9,15,18,20H,10-11H2", "smiles": "Oc1ccc(NCCN2C(=O)OC(C2=O)c3ccccc3)cc1"}, {"compound_id": 3194780, "pref_name": "LIRIMILAST", "inchikey": "YPFLFUJKZDAXRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N2O6S/c1-28(24,25)27-9-3-5-11-13(7-9)26-16(14(11)21-17(20)23)15(22)10-4-2-8(18)6-12(10)19/h2-7H,1H3,(H3,20,21,23)", "smiles": "C[S](=O)(=O)Oc1ccc2c(NC(N)=O)c(oc2c1)C(=O)c3ccc(Cl)cc3Cl"}, {"compound_id": 2125639, "pref_name": "2'-FUCOSYLLACTOSE", "inchikey": "HWHQUWQCBPAQQH-BWRPKUOHSA-N", "inchi": "InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3193854, "pref_name": "2-FLUOROTEREPHTHALIC ACID", "inchikey": "YUWKPDBHJFNMAD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5FO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)", "smiles": "O=C(O)C1=CC=C(C(=O)O)C(F)=C1"}, {"compound_id": 3223336, "pref_name": "BENZAMIDE, N-(4-BROMO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)-", "inchikey": "JKRCBOYQTINLRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12BrNO3/c22-15-10-11-16(23-21(26)12-6-2-1-3-7-12)18-17(15)19(24)13-8-4-5-9-14(13)20(18)25/h1-11H,(H,23,26)", "smiles": "Brc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(=O)c2ccccc2)cc1"}, {"compound_id": 2322087, "pref_name": "DENAGLIPTIN TOSYLATE", "inchikey": "MSCWUTTUQLYJFT-QMBKNIKNSA-N", "inchi": "InChI=1S/C20H18F3N3O.C7H8O3S/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,16-19H,9,11,25H2;2-5H,1H3,(H,8,9,10)/t16-,17-,19-;/m0./s1", "smiles": "Cc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1"}, {"compound_id": 3253372, "pref_name": "DIBUTYLTIN HYDRIDE", "inchikey": "WCRDXYSYPCEIAK-UHFFFAOYSA-N", "inchi": "InChI=1S/2C4H9.Sn.2H/c2*1-3-4-2;;;/h2*1,3-4H2,2H3;;;", "smiles": "[H][Sn]([H])(CCCC)CCCC"}, {"compound_id": 3193947, "pref_name": "4'-FLUOROBUTYROPHENONE", "inchikey": "QHDXPJMOWRLLRV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11FO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3", "smiles": "O=C(C1=CC=C(F)C=C1)CCC"}, {"compound_id": 3239132, "pref_name": "SODIUM METHYL CYANOCARBAMATE", "inchikey": "QUIQWCANLJONHE-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4N2O2.Na/c1-7-3(6)5-2-4;/h1H3,(H,5,6);/q;+1", "smiles": "[Na+].COC(=O)NC#N"}, {"compound_id": 3196874, "pref_name": "AMMONIUM 2-[7-(DIETHYLAMINO)-2-OXO-2H-1-BENZOPYRAN-3-YL]BENZOXAZOLE-5-SULPHONATE", "inchikey": "RFMJEJCQFWMDAM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N2O6S.H3N/c1-3-22(4-2)13-6-5-12-9-15(20(23)28-18(12)10-13)19-21-16-11-14(29(24,25)26)7-8-17(16)27-19;/h5-11H,3-4H2,1-2H3,(H,24,25,26);1H3", "smiles": "O=C1OC2=CC(=CC=C2C=C1C3=NC4=CC(=CC=C4O3)S(=O)(=O)[O-])N(CC)CC.[NH4+]"}, {"compound_id": 3236375, "pref_name": "2-CHLORO-5-NITROBENZOPHENONE", "inchikey": "HRPHZUAPQWJPCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClNO3/c14-12-7-6-10(15(17)18)8-11(12)13(16)9-4-2-1-3-5-9/h1-8H", "smiles": "[O-][N+](=O)c1cc(C(=O)c2ccccc2)c(Cl)cc1"}, {"compound_id": 3233548, "pref_name": "3,4-DIHYDRO-2,5,8-TRIMETHYL-2-(4,8,12-TRIMETHYL-TRIDECA-3,7,11-TRIENYL)-2H-1-BENZOPYRAN-6-OL", "inchikey": "FGYKUFVNYVMTAM-UHFFFAOYSA-N", "inchi": "InChI=1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3", "smiles": "OC=1C=C(C=2OC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)CCC2C1C)C"}, {"compound_id": 3439710, "pref_name": "N-(3-MERCAPTO-5-(NAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-4-YL)-8-NITRO-2-NAPHTHAMIDE", "inchikey": "YZZLQRJVEUXMEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15N5O3S/c29-22(16-12-11-15-7-4-10-20(28(30)31)19(15)13-16)26-27-21(24-25-23(27)32)18-9-3-6-14-5-1-2-8-17(14)18/h1-13H,(H,25,32)(H,26,29)", "smiles": "[O-][N+](=O)c1cccc2ccc(cc12)C(=O)Nn3c(S)nnc3c4cccc5ccccc45"}, {"compound_id": 3451709, "pref_name": "3-CHLORO-4-(2-CHLORO-QUINOLINE-3-YL)-1-(2-NITRO-PHENYL)-AZETIDIN-2-ONE", "inchikey": "XDXFIYWDJSSSPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11Cl2N3O3/c19-15-16(11-9-10-5-1-2-6-12(10)21-17(11)20)22(18(15)24)13-7-3-4-8-14(13)23(25)26/h1-9,15-16H", "smiles": "[O-][N+](=O)c1ccccc1N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3242891, "pref_name": "TRIETHOXY(2-METHYLPROPYL)SILANE", "inchikey": "ALVYUZIFSCKIFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24O3Si/c1-6-11-14(12-7-2,13-8-3)9-10(4)5/h10H,6-9H2,1-5H3", "smiles": "C(C)O[Si](CC(C)C)(OCC)OCC"}, {"compound_id": 3225014, "pref_name": "3-BROMOPYRUVIC ACID", "inchikey": "PRRZDZJYSJLDBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)", "smiles": "OC(=O)C(=O)CBr"}, {"compound_id": 3251051, "pref_name": "DI-TERT-BUTYL BISPEROXYSEBACATE", "inchikey": "SKHDZVWVWFGQLI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O6/c1-17(2,3)23-21-15(19)13-11-9-7-8-10-12-14-16(20)22-24-18(4,5)6/h7-14H2,1-6H3", "smiles": "O=C(OOC(C)(C)C)CCCCCCCCC(=O)OOC(C)(C)C"}, {"compound_id": 3444321, "pref_name": "4-((1R,4AS,10AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,5,6,7,8,9,10,10A-DODECAHYDROPHENANTHREN-1-YL)PIPERIDINE", "inchikey": "MFDGVYAVICCSCC-BFDXNLIESA-N", "inchi": "InChI=1S/C24H41N/c1-17(2)18-6-8-21-19(16-18)7-9-22-23(3,12-5-13-24(21,22)4)20-10-14-25-15-11-20/h17-18,20,22,25H,5-16H2,1-4H3/t18?,22-,23+,24+/m0/s1", "smiles": "CC(C)C1CCC2=C(CC[C@H]3[C@](C)(CCC[C@]23C)C4CCNCC4)C1"}, {"compound_id": 3242157, "pref_name": "4-CHLOROBENZENE-1,3-DISULPHONYL DICHLORIDE", "inchikey": "ZADVSJRCRBFCTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3O4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H", "smiles": "Clc1c(cc(cc1)S(=O)(=O)Cl)S(=O)(=O)Cl"}, {"compound_id": 3259929, "pref_name": "3-PYRIDINECARBONITRILE, 5-[[2-CHLORO-4-(METHYLSULFONYL)PHENYL]AZO]-4-METHYL-2,6-BIS[[3-(2-PHENOXYETHOXY)PROPYL]AMINO]-", "inchikey": "KHCSUKFEUGAVRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H41ClN6O6S/c1-27-31(26-38)35(39-17-9-19-46-21-23-48-28-11-5-3-6-12-28)41-36(40-18-10-20-47-22-24-49-29-13-7-4-8-14-29)34(27)43-42-33-16-15-30(25-32(33)37)50(2,44)45/h3-8,11-16,25H,9-10,17-24H2,1-2H3,(H2,39,40,41)/b43-42+", "smiles": "Cc1c(C#N)c(NCCCOCCOc2ccccc2)nc(NCCCOCCOc2ccccc2)c1N=Nc1c(Cl)cc(cc1)S(=O)(=O)C"}, {"compound_id": 3216326, "pref_name": "OCTAN-3-YL FORMATE", "inchikey": "PPJCPDSDDKESKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-3-5-6-7-9(4-2)11-8-10/h8-9H,3-7H2,1-2H3", "smiles": "CCCCCC(CC)OC=O"}, {"compound_id": 3215265, "pref_name": "HEXAHYDRO-N-[(5-ISOCYANATO-1,3,3-TRIMETHYLCYCLOHEXYL)METHYL]-2-OXO-1H-AZEPINE-1-CARBOXAMIDE", "inchikey": "UTXHODYEQYVYHR-UHFFFAOYSA-N", "inchi": "InChI=1/C18H29N3O3/c1-17(2)9-14(20-13-22)10-18(3,11-17)12-19-16(24)21-8-6-4-5-7-15(21)23/h14H,4-12H2,1-3H3,(H,19,24)", "smiles": "O=C=NC1CC(C)(C)CC(C)(CNC(=O)N2C(=O)CCCCC2)C1"}, {"compound_id": 3197509, "pref_name": "3-METHYL-9H-FLUORENE", "inchikey": "GVSRMRNALQEEEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12/c1-10-6-7-12-9-11-4-2-3-5-13(11)14(12)8-10/h2-8H,9H2,1H3", "smiles": "Cc1cc2c(Cc3c2cccc3)cc1"}, {"compound_id": 3213437, "pref_name": "ISOBUTYL LACTATE", "inchikey": "WBPAQKQBUKYCJS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3", "smiles": "CC(C)COC(=O)C(C)O"}, {"compound_id": 2319565, "pref_name": "E133", "inchikey": "YVNQAIFQFWTPLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)", "smiles": "CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1"}, {"compound_id": 3456294, "pref_name": "2-(2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANAMIDOOXY)ACETIC ACID", "inchikey": "ZJSQGQZTTRHFSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2N2O6/c1-9(15(23)20-24-8-14(21)22)25-11-2-4-12(5-3-11)26-16-13(18)6-10(17)7-19-16/h2-7,9H,8H2,1H3,(H,20,23)(H,21,22)", "smiles": "CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)NOCC(=O)O"}, {"compound_id": 3193903, "pref_name": "10-(3-CHLOROPROPYL)-2-(METHYLSULPHONYL)-10H-PHENOTHIAZINE", "inchikey": "QQAJFUSAULHWQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClNO2S2/c1-22(19,20)12-7-8-16-14(11-12)18(10-4-9-17)13-5-2-3-6-15(13)21-16/h2-3,5-8,11H,4,9-10H2,1H3", "smiles": "CS(=O)(=O)c1cc2c(Sc3c(cccc3)N2CCCCl)cc1"}, {"compound_id": 3258532, "pref_name": "2,4-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID ETHYL ESTER", "inchikey": "QWSFDUPEOPMXCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3", "smiles": "CCOC(=O)c1c(C)[nH]cc1C"}, {"compound_id": 3209931, "pref_name": "GLYCEROL TRIBUTYRATE", "inchikey": "UYXTWWCETRIEDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3", "smiles": "CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC"}, {"compound_id": 3439521, "pref_name": "2-(5-(4-CHLOROPHENYL)-1H-1,2,4-TRIAZOL-3-YLTHIO)-N,N-DIMETHYLETHANAMINE", "inchikey": "ICFJHRKNGWWHJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClN4S/c1-17(2)7-8-18-12-14-11(15-16-12)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,15,16)", "smiles": "CN(C)CCSc1n[nH]c(n1)c2ccc(Cl)cc2"}, {"compound_id": 3245259, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(5-CHLORO-2-METHYLPHENYL)-4-[(5-CHLORO-2-METHYLPHENYL)AZO]-3-HYDROXY-", "inchikey": "QXBPSANXMNTNKH-UHFFFAOYSA-N", "inchi": "InChI=1/C25H19Cl2N3O2/c1-14-7-9-17(26)12-21(14)28-25(32)20-11-16-5-3-4-6-19(16)23(24(20)31)30-29-22-13-18(27)10-8-15(22)2/h3-13,31H,1-2H3,(H,28,32)", "smiles": "O=C(NC1=CC(Cl)=CC=C1C)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4C)=C2O"}, {"compound_id": 2125446, "pref_name": "THIETHYLPERAZINE MALATE", "inchikey": "GTHHLZDYRHLACN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N3S2.2C4H6O5/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-2(4(8)9)1-3(6)7/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*2,5H,1H2,(H,6,7)(H,8,9)", "smiles": "CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O"}, {"compound_id": 3453224, "pref_name": "5-[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL]-4-(4-FLUOROPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL", "inchikey": "DMYOQDDYNPQSNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17FN6S2/c24-17-11-13-19(14-12-17)29-20(25-27-22(29)31)15-32-23-28-26-21(16-7-3-1-4-8-16)30(23)18-9-5-2-6-10-18/h1-14H,15H2,(H,27,31)", "smiles": "Fc1ccc(cc1)n2c(S)nnc2CSc3nnc(c4ccccc4)n3c5ccccc5"}, {"compound_id": 3210070, "pref_name": "HYRCANOGENINE", "inchikey": "JPIDFRQBAGAXJM-ZXIOEMQNSA-N", "smiles": "C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=C[C@H](CC[C@]35C=O)O"}, {"compound_id": 3444148, "pref_name": "1-(3,4-DIFLUORO-PHENYL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "RMLQIRVCEFPGLE-SOFGYWHQSA-N", "inchi": "InChI=1S/C24H25F2NO4/c1-27-11-9-15(10-12-27)23-22(30-3)14-21(29-2)17(24(23)31-4)6-8-20(28)16-5-7-18(25)19(26)13-16/h5-9,13-14H,10-12H2,1-4H3/b8-6+", "smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\\C=C\\C(=O)c3ccc(F)c(F)c3"}, {"compound_id": 2126895, "pref_name": "GUANFACINE", "inchikey": "INJOMKTZOLKMBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)", "smiles": "N=C(N)NC(=O)Cc1c(Cl)cccc1Cl"}, {"compound_id": 3435970, "pref_name": "1-(3-OXO-1,3-DIHYDROISOBENZOFURAN-5-YL)-3-PHENYLTHIOUREA", "inchikey": "IGMDFMMMOUJORC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2S/c18-14-13-8-12(7-6-10(13)9-19-14)17-15(20)16-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,17,20)", "smiles": "O=C1OCc2ccc(NC(=S)Nc3ccccc3)cc12"}, {"compound_id": 3235039, "pref_name": "2-(2,6-DIMETHYL-5-HEPTENYL)-5,5-DIMETHYL-1,3-DIOXANE", "inchikey": "NBRLPXWLGXAHBK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-12(2)7-6-8-13(3)9-14-16-10-15(4,5)11-17-14/h7,13-14H,6,8-11H2,1-5H3", "smiles": "O1CC(C)(C)COC1CC(C)CCC=C(C)C"}, {"compound_id": 3249172, "pref_name": "1-HEPTANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-PENTADECAFLUORO-N-METHYL-", "inchikey": "KDHCALLFPWZTPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F15NO2S/c1-24-27(25,26)8(22,23)6(17,18)4(13,14)2(9,10)3(11,12)5(15,16)7(19,20)21/h24H,1H3", "smiles": "CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3250275, "pref_name": "1,4,5-TRIMETHYLNAPHTHALENE", "inchikey": "FSAWRQYDMHSDRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4-8H,1-3H3", "smiles": "Cc1cccc2c(C)ccc(C)c12"}, {"compound_id": 3233750, "pref_name": "2-CHLORO-N-CYCLOHEXYL-N-METHYL-4-NITROANILINE", "inchikey": "ZJKOSGOSCWKMMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClN2O2/c1-15(10-5-3-2-4-6-10)13-8-7-11(16(17)18)9-12(13)14/h7-10H,2-6H2,1H3", "smiles": "CN(C1CCCCC1)c1ccc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3248822, "pref_name": "2,8-DIHYDROXYQUINOLINE-BETA-D-GLUCURONIDE", "inchikey": "YQBCNQXCTHWJOK-DKBOKBLXSA-N", "inchi": "InChI=1S/C15H15NO8/c17-7-3-1-2-6-4-5-8(16-9(6)7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-5,10-13,15,17-20H,(H,21,22)/t10-,11-,12+,13-,15+/m0/s1", "smiles": "c1cc2ccc(nc2c(c1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3455412, "pref_name": "2-HEXYL-6-METHOXY-4-((2-METHYLPIPERIDIN-1-YL)METHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "DYGMZZITSOWMJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33NO3/c1-4-5-6-7-11-17-19(21)16(13-18(22-3)23-17)14-20-12-9-8-10-15(20)2/h13,15,17-18H,4-12,14H2,1-3H3", "smiles": "CCCCCCC1OC(OC)C=C(CN2CCCCC2C)C1=O"}, {"compound_id": 3257457, "pref_name": "OCT-3-YNE", "inchikey": "UDEISTCPVNLKRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14/c1-3-5-7-8-6-4-2/h3-5,7H2,1-2H3", "smiles": "C(#CCCCC)CC"}, {"compound_id": 3248158, "pref_name": "1-(3-CHLOROPHENYL)-5-[(4-METHOXY-2-NITROPHENYL)AZO]-3-METHYLBARBITURIC ACID", "inchikey": "MRUWXPLBWROTCB-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14ClN5O6/c1-22-16(25)15(17(26)23(18(22)27)11-5-3-4-10(19)8-11)21-20-13-7-6-12(30-2)9-14(13)24(28)29/h3-9,15H,1-2H3", "smiles": "O=C1N(C(=O)C(N=NC2=CC=C(OC)C=C2[N+](=O)[O-])C(=O)N1C)C=3C=CC=C(Cl)C3"}, {"compound_id": 3220642, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N,N'-(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS[4-[(2-CHLOROPHENYL)AZO]-3-HYDROXY-", "inchikey": "XJAFNUYWDPNWST-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H28Cl4N6O4/c47-33-13-5-7-15-39(33)53-55-41-29-11-3-1-9-27(29)21-31(43(41)57)45(59)51-37-19-17-25(23-35(37)49)26-18-20-38(36(50)24-26)52-46(60)32-22-28-10-2-4-12-30(28)42(44(32)58)56-54-40-16-8-6-14-34(40)48/h1-24,53-54H,(H,51,59)(H,52,60)/b55-41-,56-42+", "smiles": "Clc1ccccc1N/N=C1/C(=O)C(=Cc2ccccc12)C(=O)Nc1c(Cl)cc(cc1)c1cc(Cl)c(NC(=O)C2=Cc3ccccc3/C(=N/Nc3ccccc3Cl)/C2=O)cc1"}, {"compound_id": 3436484, "pref_name": "2-(2-CHLORO-5-NITROPHENYL)-3-{4-[(2-PHENYL-4-QUINAZOLINYL)AMINO]BENZOYL}-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "IZTNIFRFHKEFOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H17ClN6O3S2/c30-23-15-14-20(36(38)39)16-22(23)28-35(34-29(40)41-28)27(37)18-10-12-19(13-11-18)31-26-21-8-4-5-9-24(21)32-25(33-26)17-6-2-1-3-7-17/h1-16H,(H-,31,32,33,34,37,40)", "smiles": "[O-][N+](=O)c1ccc(Cl)c(c1)c2sc([S-])n[n+]2C(=O)c3ccc(Nc4nc(nc5ccccc45)c6ccccc6)cc3"}, {"compound_id": 3220165, "pref_name": "TERT-BUTYL 2-BROMO-2-METHYLPROPIONATE", "inchikey": "IGVNJALYNQVQIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15BrO2/c1-7(2,3)11-6(10)8(4,5)9/h1-5H3", "smiles": "CC(C)(C)OC(=O)C(C)(C)Br"}, {"compound_id": 3453671, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-1-(4-(TRIFLUOROMETHOXY)PHENYL)ETHYL OXIME", "inchikey": "LRWSAFVFKVHNGG-VSICBDRASA-N", "inchi": "InChI=1S/C22H21F3N4O3/c1-15(16-8-10-18(11-9-16)31-22(23,24)25)32-27-14-17-6-4-5-7-19(17)20(28-30-3)21-26-12-13-29(21)2/h4-15H,1-3H3/b27-14+,28-20+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OC(C)c2ccc(OC(F)(F)F)cc2)\\c3nccn3C"}, {"compound_id": 3226850, "pref_name": "5,6,11,12-TETRAHYDRODIBENZ(B,F)AZOCIN-6-ONE", "inchikey": "JZDBKFVASLJURR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c17-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16-15/h1-8H,9-10H2,(H,16,17)", "smiles": "O=C1Nc2c(CCc3ccccc13)cccc2"}, {"compound_id": 3204820, "pref_name": "3,5-DICHLORO-4-HYDROXYBENZENESULPHONIC ACID", "inchikey": "PGDCAFRJYQICAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)", "smiles": "Oc1c(Cl)cc(cc1Cl)S(=O)(=O)O"}, {"compound_id": 3429105, "pref_name": "N-(4-FLUORO-PHENYL)-4-METHYL-BENZENESULFONAMIDE ", "inchikey": "FVZXDKXFEPVJRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12FNO2S/c1-10-2-8-13(9-3-10)18(16,17)15-12-6-4-11(14)5-7-12/h2-9,15H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(F)cc2"}, {"compound_id": 3224563, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(16-METHOXY-5,7-DIOXA-13-AZONIAPENTACYCLO[11.8.0.02,10.04,8.015,20]HENICOSA-1(13),2,4(8),9,14,16,18,20-OCTAEN-17-YL)OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "JTACAMOIQSBONP-VAZBFKODSA-O", "inchi": "InChI=1S/C25H23NO10/c1-32-22-14-9-26-5-4-12-7-17-18(34-10-33-17)8-13(12)15(26)6-11(14)2-3-16(22)35-25-21(29)19(27)20(28)23(36-25)24(30)31/h2-3,6-9,19-21,23,25,27-29H,4-5,10H2,1H3/p+1/t19-,20-,21+,23-,25?/m0/s1", "smiles": "COc1c2c[n+]3CCc4cc5c(cc4c3cc2ccc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OCO5"}, {"compound_id": 3225226, "pref_name": "2,6-BIS(TRIFLUOROMETHYL)BENZOIC ACID", "inchikey": "XZNLSDPNMNWCRE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H4F6O2/c10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h1-3H,(H,16,17)", "smiles": "O=C(O)C=1C(=CC=CC1C(F)(F)F)C(F)(F)F"}, {"compound_id": 3194226, "pref_name": "NPEO19", "inchikey": "IFTNLPDUPBHEEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H100O20/c1-2-3-4-5-6-7-8-9-52-10-12-53(13-11-52)73-51-50-72-49-48-71-47-46-70-45-44-69-43-42-68-41-40-67-39-38-66-37-36-65-35-34-64-33-32-63-31-30-62-29-28-61-27-26-60-25-24-59-23-22-58-21-20-57-19-18-56-17-16-55-15-14-54/h10-13,54H,2-9,14-51H2,1H3", "smiles": "CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3438945, "pref_name": "(4AS,6AS,6BR,8AR,12AR,12BR,14BS,E)-METHYL 2,2,6A,6B,9,9,12A-HEPTAMETHYL-10-(2-(4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETOXYIMINO)-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLATE", "inchikey": "RXKJBLCHSHLMMN-IIJMYODQSA-N", "inchi": "InChI=1S/C36H52N2O5S2/c1-31(2)15-17-36(29(41)42-8)18-16-34(6)22(23(36)19-31)9-10-25-33(5)13-12-26(32(3,4)24(33)11-14-35(25,34)7)37-43-28(40)20-38-27(39)21-45-30(38)44/h9,23-25H,10-21H2,1-8H3/b37-26+/t23-,24-,25+,33-,34+,35+,36-/m0/s1", "smiles": "COC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC\\C(=N/OC(=O)CN6C(=O)CSC6=S)\\C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2"}, {"compound_id": 3439031, "pref_name": "3-(4-METHYLSULFANYL-PHENYLCARBAMOYL)-1-[(4-NITRO-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "CGFYLXLZTWNVOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N4O4S.ClH/c1-30-19-10-6-17(7-11-19)23-21(27)15-3-2-12-24(13-15)14-20(26)22-16-4-8-18(9-5-16)25(28)29;/h2-13H,14H2,1H3,(H-,22,23,26,27);1H", "smiles": "[Cl-].CSc1ccc(NC(=O)c2ccc[n+](CC(=O)Nc3ccc(cc3)[N+](=O)[O-])c2)cc1"}, {"compound_id": 3449297, "pref_name": "4-(2-CHLORO-4-DECYLPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "BRUXXRITIKGQGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30ClF2NO/c1-2-3-4-5-6-7-8-9-11-18-14-15-19(20(26)16-18)23-17-30-25(29-23)24-21(27)12-10-13-22(24)28/h10,12-16,23H,2-9,11,17H2,1H3", "smiles": "CCCCCCCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(Cl)c1"}, {"compound_id": 3209867, "pref_name": "1-PROPANAMINE, 3-(OCTADECYLOXY)-", "inchikey": "GWOUPOJUVSKJCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h2-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOCCCN"}, {"compound_id": 2123363, "pref_name": "CEFPROZIL", "inchikey": "ALYUMNAHLSSTOU-PFBPGKLMSA-N", "inchi": "InChI=1S/C18H19N3O5S.H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);1H2/t12-,13-,17-;/m1./s1", "smiles": "CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1.O"}, {"compound_id": 3224543, "pref_name": "GITHAGOSID", "inchikey": "KSCTXYWWXSLZNR-JYJIIUGKSA-N", "inchi": "InChI=1S/C53H84O21/c1-23-32(57)36(61)42(74-45-39(64)41(73-44-38(63)35(60)34(59)28(20-54)70-44)40(24(2)69-45)72-43-37(62)33(58)27(56)21-67-43)46(68-23)71-31-12-13-49(5)29(50(31,6)22-55)11-14-52(8)30(49)10-9-25-26-19-48(3,4)15-17-53(26,47(65)66)18-16-51(25,52)7/h9,22-24,26-46,54,56-64H,10-21H2,1-8H3,(H,65,66)/t23?,24?,26-,27?,28?,29+,30+,31-,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,49-,50-,51+,52+,53-/m0/s1", "smiles": "O([C@@H]1[C@]([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)[C@H]3[C@](CC4)(C(=O)O)CCC(C3)(C)C)C)(CC2)C)(CC1)C)(C=O)C)C1C(C(C(C(O1)C)O)O)OC1C(C(C(C(O1)C)OC1OCC(C(C1O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O"}, {"compound_id": 3246866, "pref_name": "3,3-DIPHENYLDIHYDROFURAN-2(3H)-ONE", "inchikey": "IRQJWIUKHLVISG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O2/c17-15-16(11-12-18-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2", "smiles": "O=C1OCCC1(c1ccccc1)c1ccccc1"}, {"compound_id": 3232439, "pref_name": "ETHANONE, 1-(3-PHENOXYPHENYL)-", "inchikey": "FZCDBGYCFVKRDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c1-11(15)12-6-5-9-14(10-12)16-13-7-3-2-4-8-13/h2-10H,1H3", "smiles": "CC(=O)c1cccc(Oc2ccccc2)c1"}, {"compound_id": 3257489, "pref_name": "1,1-DICHLORODIFLUOROETHYLENE", "inchikey": "QDGONURINHVBEW-UHFFFAOYSA-N", "inchi": "InChI=1/C2Cl2F2/c3-1(4)2(5)6", "smiles": "FC(F)=C(Cl)Cl"}, {"compound_id": 3239188, "pref_name": "FLURENOL", "inchikey": "GXAMYUGOODKVRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16)", "smiles": "OC(=O)C1(O)c2ccccc2-c2ccccc12"}, {"compound_id": 3223980, "pref_name": "(9Z,12Z)-2,2-BIS[[(1-OXOOCTADECA-9,12-DIENYL)OXY]METHYL]PROPANE-1,3-DIYL BIS[(9Z,12Z)-OCTADECA-9,12-DIENOATE]", "inchikey": "FEAPLHZEJWLJRC-HOMBQJOVSA-N", "inchi": "InChI=1S/C77H132O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-28,33-40H,5-20,29-32,41-72H2,1-4H3/b25-21-,26-22-,27-23-,28-24+,37-33-,38-34-,39-35-,40-36+", "smiles": "CCCCC/C=CCC=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)(COC(=O)CCCCCCCC=C/C/C=CCCCCC)COC(=O)CCCCCCCC=C/C/C=CCCCCC"}, {"compound_id": 3203008, "pref_name": "(E)-N-[2-[[5-(DIMETHYLAMINOMETHYL)FURAN-2-YL]METHYLSULFANYL]ETHYL]-1-(4-METHYLPIPERAZIN-1-YL)-2-NITROETHENAMINE", "inchikey": "JNSAIJNTDDCKBT-ISLYRVAYSA-N", "inchi": "InChI=1S/C17H29N5O3S/c1-19(2)12-15-4-5-16(25-15)14-26-11-6-18-17(13-22(23)24)21-9-7-20(3)8-10-21/h4-5H,6-14H2,1-3H3/b18-17+", "smiles": "[H]C(=C(NCCSCC1=CC=C(CN(C)C)O1)N1CCN(C)CC1)N(=O)=O"}, {"compound_id": 3250182, "pref_name": "4,4'-DIAMINO-2,2'-STILBENEDISULFONIC ACID, (E)-", "inchikey": "REJHVSOVQBJEBF-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)/b2-1+", "smiles": "Nc1ccc(C=Cc2ccc(N)cc2S(O)(=O)=O)c(c1)S(O)(=O)=O"}, {"compound_id": 3225279, "pref_name": "4-DIISOPROPYLAMINOBUTYRONITRILE", "inchikey": "SWVUWKUFMMUEDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2/c1-9(2)12(10(3)4)8-6-5-7-11/h9-10H,5-6,8H2,1-4H3", "smiles": "CC(C)N(CCCC#N)C(C)C"}, {"compound_id": 3238228, "pref_name": "ETHYL 3-ETHOXYPROPIONATE", "inchikey": "BHXIWUJLHYHGSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-3-9-6-5-7(8)10-4-2/h3-6H2,1-2H3", "smiles": "CCOCCC(=O)OCC"}, {"compound_id": 3428837, "pref_name": "2-(4-((3-(PHENYLTHIOMETHYL)-5-(PROPYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "AFPHKCUEOXGHBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O3S2/c1-2-16-35-27-30-29-24(18-36-21-8-4-3-5-9-21)31(27)17-19-12-14-20(15-13-19)28-25(32)22-10-6-7-11-23(22)26(33)34/h3-15H,2,16-18H2,1H3,(H,28,32)(H,33,34)", "smiles": "CCCSc1nnc(CSc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3257131, "pref_name": "DISODIUM 5-[[4-[[[4-[[6-AMINO-1-HYDROXY-3-SULPHONATO-5-(1H-1,2,4-TRIAZOLE-3-YLAZO)-2-NAPHTHYL]AZO]-2,5-DIETHOXYPHENYL]AMINO]CARBONYL]PHENYL]AZO]SALICYLATE", "inchikey": "MUPWBMBCVSBSEN-UHFFFAOYSA-L", "inchi": "InChI=1/C36H31N11O10S.2Na/c1-3-56-28-16-26(43-45-32-30(58(53,54)55)14-22-21(33(32)49)10-11-24(37)31(22)44-47-36-38-17-39-46-36)29(57-4-2)15-25(28)40-34(50)18-5-7-19(8-6-18)41-42-20-9-12-27(48)23(13-20)35(51)52;;/h5-17,48-49H,3-4,37H2,1-2H3,(H,40,50)(H,51,52)(H,38,39,46)(H,53,54,55);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]C(=O)c1cc(ccc1O)N=Nc2ccc(cc2)C(=O)Nc3cc(OCC)c(cc3OCC)N=Nc6c(cc5c(N=Nc4ncnn4)c(N)ccc5c6O)S([O-])(=O)=O"}, {"compound_id": 3195923, "pref_name": "2,6-BIS[(4-AZIDOPHENYL)METHYLENE]-4-HYDROXYCYCLOHEXAN-1-ONE", "inchikey": "QUVZIPHUYYZGMW-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16N6O2/c21-25-23-17-5-1-13(2-6-17)9-15-11-19(27)12-16(20(15)28)10-14-3-7-18(8-4-14)24-26-22/h1-10,19,27H,11-12H2", "smiles": "[N-]=[N+]=NC1=CC=C(C=C1)C=C2C(=O)C(=CC3=CC=C(N=[N+]=[N-])C=C3)CC(O)C2"}, {"compound_id": 3240496, "pref_name": "4-[(5-CHLORO-2-METHYLPHENYL)AZO]-N-(2,5-DIMETHOXYPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "BFNZPNOJLBXFSP-UHFFFAOYSA-N", "inchi": "InChI=1/C26H22ClN3O4/c1-15-8-9-17(27)13-21(15)29-30-24-19-7-5-4-6-16(19)12-20(25(24)31)26(32)28-22-14-18(33-2)10-11-23(22)34-3/h4-14,31H,1-3H3,(H,28,32)", "smiles": "O=C(NC1=CC(OC)=CC=C1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4C)=C2O"}, {"compound_id": 3221740, "pref_name": "4-AMINO-2,5-DIMETHOXY-N-PHENYLBENZENESULFONAMIDE", "inchikey": "NFYQAEPHDGXJSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4S/c1-19-12-9-14(13(20-2)8-11(12)15)21(17,18)16-10-6-4-3-5-7-10/h3-9,16H,15H2,1-2H3", "smiles": "COc1cc(c(OC)cc1N)S(=O)(=O)Nc1ccccc1"}, {"compound_id": 3435809, "pref_name": "9,10-DIHYDRO-7-(3-NITROPHENYL)-7H,11HBENZOPYRANO[3,2-C]CHROMENE-6,8-DIONE", "inchikey": "PFUKOIQCPWDUSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15NO6/c24-15-8-4-10-17-19(15)18(12-5-3-6-13(11-12)23(26)27)20-21(28-17)14-7-1-2-9-16(14)29-22(20)25/h1-3,5-7,9,11,18H,4,8,10H2", "smiles": "[O-][N+](=O)c1cccc(c1)C2C3=C(CCCC3=O)OC4=C2C(=O)Oc5ccccc45"}, {"compound_id": 3237306, "pref_name": "(Z)-TETRADEC-9-ENYL ACETATE", "inchikey": "XXPBOEBNDHAAQH-SREVYHEPSA-N", "inchi": "InChI=1/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7H,3-5,8-15H2,1-2H3", "smiles": "O=C(OCCCCCCCCC=CCCCC)C"}, {"compound_id": 3123051, "pref_name": "PIREPEMAT", "inchikey": "LJNFYMMXCXGFCP-LLVKDONJSA-N", "inchi": "InChI=1S/C11H13F2NO/c1-15-11(5-6-14-7-11)8-3-2-4-9(12)10(8)13/h2-4,14H,5-7H2,1H3/t11-/m1/s1", "smiles": "CO[C@]1(c2cccc(F)c2F)CCNC1"}, {"compound_id": 3240943, "pref_name": "4-ACETAMIDO-BENZENESULPHONIC ACID AZIDE", "inchikey": "LCJAIBQGXVIOMB-UHFFFAOYSA-O", "inchi": "InChI=1S/C8H8N4O3S/c1-6(13)10-7-2-4-8(5-3-7)16(14,15)12-11-9/h2-5,9H,1H3/p+1", "smiles": "CC(=O)Nc1ccc(cc1)[S](=O)(=O)N=[N+]=[N-]"}, {"compound_id": 3225894, "pref_name": "1H-BENZIMIDAZOLIUM, 6-CHLORO-1-ETHYL-2-METHYL-3-(3-SULFOPROPYL)-5-(TRIFLUOROMETHYL)-, INNER SALT", "inchikey": "FDUCVSFKFRCLCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClF3N2O3S/c1-3-19-9(2)20(5-4-6-24(21,22)23)12-7-10(14(16,17)18)11(15)8-13(12)19/h7-8H,3-6H2,1-2H3", "smiles": "CCn1c(C)[n+](CCCS(=O)(=O)[O-])c2cc(c(Cl)cc12)C(F)(F)F"}, {"compound_id": 3255746, "pref_name": "TRAZIUM ESILATE", "inchikey": "BHGKFSWHUYVRRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN3O/c18-14-7-5-13(6-8-14)17(22)16-15-4-2-1-3-12(15)9-10-21(16)20-11-19-17/h1-11,22H,(H,19,20)/q+1", "smiles": "CC[S]([O-])(=O)=O.OC1(N=CN[n+]2ccc3ccccc3c12)c4ccc(Cl)cc4"}, {"compound_id": 3249829, "pref_name": "4-ETHYL-2-METHOXYPHENOL", "inchikey": "CHWNEIVBYREQRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3", "smiles": "CCc1ccc(O)c(OC)c1"}, {"compound_id": 3440323, "pref_name": "2-METHOXY-N-PIPERIDINOBENZAMIDE", "inchikey": "PPELYQXQCRWMGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O2/c1-17-12-8-4-3-7-11(12)13(16)14-15-9-5-2-6-10-15/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,14,16)", "smiles": "COc1ccccc1C(=O)NN2CCCCC2"}, {"compound_id": 3255248, "pref_name": "4-(METHYLOCTADECYLAMINO)-3-NITROBENZOIC ACID", "inchikey": "CITOGJZWCOOZGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(2)24-20-19-23(26(29)30)22-25(24)28(31)32/h19-20,22H,3-18,21H2,1-2H3,(H,29,30)", "smiles": "CCCCCCCCCCCCCCCCCCN(C)c1c(cc(cc1)C(=O)O)[N+](=O)[O-]"}, {"compound_id": 3196882, "pref_name": "PTERIATOXIN A", "inchikey": "USRUBHGWNUYOFR-WXGMTVHPSA-N", "inchi": "InChI=1S/C45H70N2O10S/c1-26-8-6-10-36-42(20-27(2)29(4)23-47-36)15-11-30(35(48)25-58-24-34(46)40(50)51)19-33(42)38-39-37(49)28(3)21-44(55-38,56-39)22-32-9-7-13-43(53-32)16-17-45(57-43)41(5,52)14-12-31(18-26)54-45/h19,27-29,31-35,37-39,48-49,52H,1,6-18,20-25,46H2,2-5H3,(H,50,51)/t27-,28+,29-,31-,32+,33+,34?,35?,37+,38-,39+,41+,42+,43+,44+,45+/m0/s1", "smiles": "C[C@H]1C[C@]23CCC(=C[C@@H]2[C@H]4[C@H]5[C@@H]([C@@H](C[C@@](O4)(O5)C[C@H]6CCC[C@]7(O6)CC[C@@]8(O7)[C@](CC[C@H](O8)CC(=C)CCCC3=NC[C@@H]1C)(C)O)C)O)C(CSCC(C(=O)O)N)O"}, {"compound_id": 3239274, "pref_name": "4-[(2,4-DINITROPHENYL)AZO]-N-ETHYL-N-[2-[1-(2-METHYLPROPOXY)ETHOXY]ETHYL]ANILINE", "inchikey": "FIZMOUUDNDBXRY-UHFFFAOYSA-N", "inchi": "InChI=1/C22H29N5O6/c1-5-25(12-13-32-17(4)33-15-16(2)3)19-8-6-18(7-9-19)23-24-21-11-10-20(26(28)29)14-22(21)27(30)31/h6-11,14,16-17H,5,12-13,15H2,1-4H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CCOC(OCC(C)C)C)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3228377, "pref_name": "(TRIFLUOROMETHOXY)BENZENE", "inchikey": "GQHWSLKNULCZGI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5F3O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H", "smiles": "FC(F)(F)OC=1C=CC=CC1"}, {"compound_id": 3217733, "pref_name": "DRAFLAZINE", "inchikey": "IWMYIWLIESDFRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33Cl2F2N5O2/c31-25-15-23(35)16-26(32)29(25)37-28(40)18-39-14-13-38(17-27(39)30(36)41)12-2-1-3-24(19-4-8-21(33)9-5-19)20-6-10-22(34)11-7-20/h4-11,15-16,24,27H,1-3,12-14,17-18,35H2,(H2,36,41)(H,37,40)", "smiles": "NC(=O)C1CN(CCCCC(c2ccc(F)cc2)c3ccc(F)cc3)CCN1CC(=O)Nc4c(Cl)cc(N)cc4Cl"}, {"compound_id": 3198125, "pref_name": "ACETONITRILE, (M-PHENOXYPHENYL)-", "inchikey": "DKGMALJGFUHPGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO/c15-10-9-12-5-4-8-14(11-12)16-13-6-2-1-3-7-13/h1-8,11H,9H2", "smiles": "N#CCC1=CC(OC2=CC=CC=C2)=CC=C1"}, {"compound_id": 3443624, "pref_name": "4-(6-CHLORO-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,4,7,8-TETRAHYDROQUINAZOLINE-2,5(1H,6H)-DIONE", "inchikey": "BQILPELOXYEFKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O3/c18-9-4-5-11-8(6-9)7-10(16(23)19-11)15-14-12(20-17(24)21-15)2-1-3-13(14)22/h4-7,15H,1-3H2,(H,19,23)(H2,20,21,24)", "smiles": "Clc1ccc2NC(=O)C(=Cc2c1)C3NC(=O)NC4=C3C(=O)CCC4"}, {"compound_id": 3229921, "pref_name": "6-AMINO-1-ETHYL-2-METHYL-5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE", "inchikey": "CBCBTRZQTHHIST-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12F3N3/c1-3-17-6(2)16-9-4-7(11(12,13)14)8(15)5-10(9)17/h4-5H,3,15H2,1-2H3", "smiles": "FC(F)(F)C1=CC=2N=C(N(C2C=C1N)CC)C"}, {"compound_id": 3438952, "pref_name": "12ALPHA-BROMO-3-[(2,4-THIAZOLIDINEDIONE-5-YLIDENE)-CARBOXYLIMINO]OLEAN-28BETA-13BETAOLIDE", "inchikey": "LAPUCWPKWZCJAA-KSJORHSVSA-N", "inchi": "InChI=1S/C35H47BrN2O6S/c1-29(2)12-14-34-15-13-33(7)32(6)11-8-20-30(3,4)24(38-44-25(39)16-19-26(40)37-28(42)45-19)9-10-31(20,5)21(32)17-23(36)35(33,22(34)18-29)43-27(34)41/h16,20-23H,8-15,17-18H2,1-7H3,(H,37,40,42)/b19-16+,38-24+/t20-,21+,22+,23-,31-,32+,33-,34-,35+/m0/s1", "smiles": "CC1(C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)\\C(=N\\OC(=O)\\C=C/7\\SC(=O)NC7=O)\\CC[C@]6(C)[C@H]5C[C@H](Br)[C@]4(OC2=O)[C@@H]3C1"}, {"compound_id": 3260039, "pref_name": "ETHANOL, 2-[METHYL(4-METHYLPHENYL)AMINO]-", "inchikey": "HXCWOOAEAHVMBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-9-3-5-10(6-4-9)11(2)7-8-12/h3-6,12H,7-8H2,1-2H3", "smiles": "CN(CCO)c1ccc(C)cc1"}, {"compound_id": 3235290, "pref_name": "1,7-DICHLORONAPHTHALENE", "inchikey": "VQBIYCQGHAHVPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h1-6H", "smiles": "Clc1cc2c(cccc2Cl)cc1"}, {"compound_id": 3215692, "pref_name": "DI-TERT-BUTYL PHOSPHITE", "inchikey": "RRJHOMPUEYYASJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O3P/c1-7(2,3)10-12(9)11-8(4,5)6/h9H,1-6H3", "smiles": "CC(C)(C)OP(O)OC(C)(C)C"}, {"compound_id": 3434902, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "HJSPHPDRDGNQSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F3IN2O2/c1-18(2,3)25-17(27)15-13(8-5-9-14(15)23)16(26)24-12-7-4-6-11(10-12)19(20,21)22/h4-10H,1-3H3,(H,24,26)(H,25,27)", "smiles": "CC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2cccc(c2)C(F)(F)F"}, {"compound_id": 3233044, "pref_name": "2,4,6-TRITHIAHEPTANE", "inchikey": "PQFOEUXAUYRCAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10S3/c1-5-3-7-4-6-2/h3-4H2,1-2H3", "smiles": "CSCSCSC"}, {"compound_id": 3223017, "pref_name": "11\u00df,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 21-VALERATE", "inchikey": "XHDMDWMKAYYIRK-FZNHGJLXSA-N", "inchi": "InChI=1/C26H38O6/c1-4-5-6-22(30)32-15-21(29)26(31)12-10-19-18-8-7-16-13-17(27)9-11-24(16,2)23(18)20(28)14-25(19,26)3/h13,18-20,23,28,31H,4-12,14-15H2,1-3H3", "smiles": "O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)CCCC"}, {"compound_id": 3448986, "pref_name": "1,1-DIMETHYL-3-(4-(TRIFLUOROMETHYL)PHENYL)UREA", "inchikey": "CDHBAZHPEVDWMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-7(4-6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)", "smiles": "CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F"}, {"compound_id": 3242086, "pref_name": "3,4-DIHYDRO-6-METHYL-2-PYRIDONE", "inchikey": "AKOQCIDGAATASX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO/c1-5-3-2-4-6(8)7-5/h3H,2,4H2,1H3,(H,7,8)", "smiles": "CC1=CCCC(=O)N1"}, {"compound_id": 3223044, "pref_name": "SULFACLORAZOLE", "inchikey": "TZSHGYFVCVETTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN4O2S/c1-11-9-16(21(19-11)14-4-2-3-12(17)10-14)20-24(22,23)15-7-5-13(18)6-8-15/h2-10,20H,18H2,1H3", "smiles": "Cc1cc(N[S](=O)(=O)c2ccc(N)cc2)n(n1)c3cccc(Cl)c3"}, {"compound_id": 3207667, "pref_name": "BENZOIC ACID, 5-[[(2-CARBOXYPHENYL)AMINO]SULFONYL]-2-CHLORO-", "inchikey": "XYUBQRPKIVSWKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO6S/c15-11-6-5-8(7-10(11)14(19)20)23(21,22)16-12-4-2-1-3-9(12)13(17)18/h1-7,16H,(H,17,18)(H,19,20)", "smiles": "OC(=O)c1c(NS(=O)(=O)c2cc(C(=O)O)c(Cl)cc2)cccc1"}, {"compound_id": 3202522, "pref_name": "4-[[(P-ANISYL)METHYLHYDRAZONO]METHYL]-1-METHYLPYRIDINIUM METHYL SULPHATE", "inchikey": "OZNLSKRKXXKXQO-UHFFFAOYSA-M", "inchi": "InChI=1/C15H18N3O.CH4O4S/c1-17-10-8-13(9-11-17)12-16-18(2)14-4-6-15(19-3)7-5-14;1-5-6(2,3)4/h4-12H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=S(=O)([O-])OC.N(=CC1=CC=[N+](C=C1)C)N(C2=CC=C(OC)C=C2)C"}, {"compound_id": 3231394, "pref_name": "PROTIRELIN", "inchikey": "XNSAINXGIQZQOO-SRVKXCTJSA-N", "inchi": "InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1", "smiles": "NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1"}, {"compound_id": 3208303, "pref_name": "5-OXATRICYCLO[8.2.0.04,6]DODECANE, 4,9,12,12-TETRAMETHYL-", "inchikey": "RBQQAPZKUGJMCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h10-13H,5-9H2,1-4H3", "smiles": "CC1CCC2OC2(C)CCC3C1CC3(C)C"}, {"compound_id": 3432152, "pref_name": "SID29216445 ", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)", "smiles": "CN(C)C(=O)Nc1ccccc1"}, {"compound_id": 3454850, "pref_name": "4-CHLORO-N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "WGIXYQUSWDCXMD-OBGWFSINSA-N", "inchi": "InChI=1S/C15H11Cl2N3S/c1-20-14(10-2-4-11(16)5-3-10)19-15(21-20)18-13-8-6-12(17)7-9-13/h2-9H,1H3/b18-15+", "smiles": "CN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3ccc(Cl)cc3"}, {"compound_id": 3236001, "pref_name": "SODIUM 3-METHYL-4-PHENYL-3-BUTENOATE", "inchikey": "PQUXIHWTFMAFMT-UHFFFAOYSA-M", "inchi": "InChI=1/C11H12O2.Na/c1-9(8-11(12)13)7-10-5-3-2-4-6-10;/h2-7H,8H2,1H3,(H,12,13);/q;+1/p-1", "smiles": "[Na+].CC(=Cc1ccccc1)CC([O-])=O"}, {"compound_id": 3427651, "pref_name": "4-HYDROXY-3,5-DIIODO-BENZOIC ACID ", "inchikey": "XREKTVACBXQCSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)", "smiles": "OC(=O)c1cc(I)c(O)c(I)c1"}, {"compound_id": 3250254, "pref_name": "DIMETHYL DIALLYLMALONATE", "inchikey": "SZIREXDQZMDDJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h5-6H,1-2,7-8H2,3-4H3", "smiles": "COC(=O)C(CC=C)(CC=C)C(=O)OC"}, {"compound_id": 3209138, "pref_name": "1,3,5-TRIBROMO-2-(2-BROMOETHOXY)BENZENE", "inchikey": "SSZHXDAHYXHGQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br4O/c9-1-2-13-8-6(11)3-5(10)4-7(8)12/h3-4H,1-2H2", "smiles": "BrCCOc1c(Br)cc(Br)cc1Br"}, {"compound_id": 3216740, "pref_name": "2,2,2-TRICHLORO-1-PHENYLETHYL ACETATE", "inchikey": "JKRWZLOCPLZZEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3", "smiles": "CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl"}, {"compound_id": 3450030, "pref_name": "N-(4-CYANO-3-CYANOMETHYL-1-PHENYLPYRAZOL-5-YL)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "RCZBKBSXSFPKAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13N5O2S/c20-9-8-16-15(11-21)18(24(23-16)12-4-2-1-3-5-12)22-19(27)14-7-6-13(25)10-17(14)26/h1-7,10,25-26H,8H2,(H,22,27)", "smiles": "Oc1ccc(C(=S)Nc2c(C#N)c(CC#N)nn2c3ccccc3)c(O)c1"}, {"compound_id": 3460683, "pref_name": "2-METHOXY-4-(4-OXOCHROMAN-2-YL)PHENYL PHENYLCARBAMATE", "inchikey": "INFHDULGTGOLKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO5/c1-27-22-13-15(21-14-18(25)17-9-5-6-10-19(17)28-21)11-12-20(22)29-23(26)24-16-7-3-2-4-8-16/h2-13,21H,14H2,1H3,(H,24,26)", "smiles": "COc1cc(ccc1OC(=O)Nc2ccccc2)C3CC(=O)c4ccccc4O3"}, {"compound_id": 3206340, "pref_name": "PIPERIDINOCARBONITRILE", "inchikey": "NVPICXQHSYQKGM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10N2/c7-6-8-4-2-1-3-5-8/h1-5H2", "smiles": "N#CN1CCCCC1"}, {"compound_id": 3259019, "pref_name": "6-BENZYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "GNOXQMPUXDWYPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N5/c11-9-13-8(14-10(12)15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,11,12,13,14,15)", "smiles": "Nc1nc(Cc2ccccc2)nc(N)n1"}, {"compound_id": 3205444, "pref_name": "HMMM TP383", "inchikey": "PRDOSDUGXKTFET-UHFFFAOYSA-N", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O)CO"}, {"compound_id": 3202012, "pref_name": "N-METHYL-2,4-DINITRO-N-PHENYL-6-(TRIFLUOROMETHYL)ANILINE", "inchikey": "JYCNXMMTVIAGJC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10F3N3O4/c1-18(9-5-3-2-4-6-9)13-11(14(15,16)17)7-10(19(21)22)8-12(13)20(23)24/h2-8H,1H3", "smiles": "O=[N+]([O-])C=1C=C(C(=C(C1)C(F)(F)F)N(C=2C=CC=CC2)C)[N+](=O)[O-]"}, {"compound_id": 3247586, "pref_name": "7-HYDROXYPHENPROCOUMON", "inchikey": "HBAPGROFUGJSGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O4/c1-2-13(11-6-4-3-5-7-11)16-17(20)14-9-8-12(19)10-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3", "smiles": "CCC(c1ccccc1)c1c(c2ccc(cc2oc1=O)O)O"}, {"compound_id": 3218938, "pref_name": "ETHYL 2,2-DIMETHYL-3-(2-METHYLPROPENYL)CYCLOPROPANECARBOXYLATE", "inchikey": "VIMXTGUGWLAOFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3", "smiles": "O=C(OCC)C1C(C=C(C)C)C1(C)C"}, {"compound_id": 3433286, "pref_name": "DIETHYL PHENYL(3,4,5-TRIMETHOXYBENZAMIDO)METHYLPHOSPHONATE", "inchikey": "WHLWRMXWOQNWGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28NO7P/c1-6-28-30(24,29-7-2)21(15-11-9-8-10-12-15)22-20(23)16-13-17(25-3)19(27-5)18(14-16)26-4/h8-14,21H,6-7H2,1-5H3,(H,22,23)", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(OC)c(OC)c(OC)c1)c2ccccc2"}, {"compound_id": 3220430, "pref_name": "9,10-ANTHRACENEDIONE, 1-HYDROXY-4-[[4-(NONYLOXY)PHENYL]AMINO]-", "inchikey": "LDBLFGUVYMSWJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31NO4/c1-2-3-4-5-6-7-10-19-34-21-15-13-20(14-16-21)30-24-17-18-25(31)27-26(24)28(32)22-11-8-9-12-23(22)29(27)33/h8-9,11-18,30-31H,2-7,10,19H2,1H3", "smiles": "CCCCCCCCCOc1ccc(Nc2c3C(=O)c4ccccc4C(=O)c3c(O)cc2)cc1"}, {"compound_id": 3210547, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(4,6,6-TRIMETHYL-5-OXO-2-BICYCLO[2.2.1]HEPTANYL)OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "OVBFDDZQQOCVTB-NJPGAIFGSA-N", "inchi": "InChI=1S/C16H24O8/c1-15(2)6-4-16(3,14(15)22)5-7(6)23-13-10(19)8(17)9(18)11(24-13)12(20)21/h6-11,13,17-19H,4-5H2,1-3H3,(H,20,21)/t6?,7?,8-,9-,10+,11-,13?,16?/m0/s1", "smiles": "CC1(C)C2CC(C)(CC2OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C1=O"}, {"compound_id": 2324663, "pref_name": "IM-156 FREE BASE", "inchikey": "NGFUHJWVBKTNOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)", "smiles": "N=C(NC(=N)N1CCCC1)Nc1ccc(OC(F)(F)F)cc1"}, {"compound_id": 3439910, "pref_name": "1,2,6-TRITERTIARYBUTYLPIPERIDIN-4-ONE", "inchikey": "WQMIHDHXRLMSIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H33NO/c1-15(2,3)13-10-12(19)11-14(16(4,5)6)18(13)17(7,8)9/h13-14H,10-11H2,1-9H3", "smiles": "CC(C)(C)C1CC(=O)CC(N1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3438126, "pref_name": "(R,E)-5-(1-CINNAMAMIDO-2-HYDROXYETHYL)-1,3,4-OXADIAZOLE-2(3H)-THIONE", "inchikey": "HLTVDXHVUVEOQM-VQCYPWCPSA-N", "inchi": "InChI=1S/C13H13N3O3S/c17-8-10(12-15-16-13(20)19-12)14-11(18)7-6-9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,14,18)(H,16,20)/b7-6+/t10-/m1/s1", "smiles": "OC[C@@H](NC(=O)\\C=C\\c1ccccc1)C2=NNC(=S)O2"}, {"compound_id": 3251479, "pref_name": "3,7-DIMETHYLOCT-6-ENYL 2-METHYLBUTYRATE", "inchikey": "VLUIZCDJJSDSKM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,13-14H,6-7,9-11H2,1-5H3", "smiles": "O=C(OCCC(C)CCC=C(C)C)C(C)CC"}, {"compound_id": 3446235, "pref_name": "ETHYL 4-(4-PHENYL-7-(PIPERAZIN-1-YL)-1,8-NAPHTHYRIDIN-2-YL)PIPERAZINE-1-CARBOXYLATE", "inchikey": "SAXXEXGCPQICJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N6O2/c1-2-33-25(32)31-16-14-30(15-17-31)23-18-21(19-6-4-3-5-7-19)20-8-9-22(27-24(20)28-23)29-12-10-26-11-13-29/h3-9,18,26H,2,10-17H2,1H3", "smiles": "CCOC(=O)N1CCN(CC1)c2cc(c3ccccc3)c4ccc(nc4n2)N5CCNCC5"}, {"compound_id": 2124143, "pref_name": "GUANIDINE HYDROCHLORIDE", "inchikey": "PJJJBBJSCAKJQF-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H", "smiles": "Cl.N=C(N)N"}, {"compound_id": 3443414, "pref_name": "METHYL 2-METHYL-1-(1-PHENYLETHYL)-1H-IMIDAZOLE-5-CARBOXYLATE NITRATE", "inchikey": "PIBIRIJEESHLFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2.HNO3/c1-10(12-7-5-4-6-8-12)16-11(2)15-9-13(16)14(17)18-3;2-1(3)4/h4-10H,1-3H3;(H,2,3,4)", "smiles": "COC(=O)c1cnc(C)n1C(C)c2ccccc2.O[N+](=O)[O-]"}, {"compound_id": 3224511, "pref_name": "N-(1-OXODECYL)-DL-METHIONINE", "inchikey": "PECAWSDTQIFOPF-ZDUSSCGKSA-N", "inchi": "InChI=1/C15H29NO3S/c1-3-4-5-6-7-8-9-10-14(17)16-13(15(18)19)11-12-20-2/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)", "smiles": "O=C(NC(C(=O)O)CCSC)CCCCCCCCC"}, {"compound_id": 3453381, "pref_name": "1-(3-(2-ETHYLPHENOXY)PROPYL)-1H-IMIDAZOLE", "inchikey": "XWSDGMJTZCASSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O/c1-2-13-6-3-4-7-14(13)17-11-5-9-16-10-8-15-12-16/h3-4,6-8,10,12H,2,5,9,11H2,1H3", "smiles": "CCc1ccccc1OCCCn2ccnc2"}, {"compound_id": 3261556, "pref_name": "6-(7,8-DIHYDRO-7-OXO-1,8-NAPHTHYRIDIN-2-YL)-5H-PYRROLO(3,4-B)PYRAZINE-5,7(6H)-DIONE", "inchikey": "SNHTYMYYIHSPLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7N5O3/c20-9-4-2-7-1-3-8(17-12(7)18-9)19-13(21)10-11(14(19)22)16-6-5-15-10/h1-6H,(H,17,18,20)", "smiles": "O=C1N(C(=O)c2nccnc12)c1ccc2ccc(=O)[nH]c2n1"}, {"compound_id": 3198739, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 3,6-BIS[(4-CHLORO-2-PHOSPHONOPHENYL)AZO]-4,5-DIHYDROXY-", "inchikey": "LMBABJNSZGKTBA-UHFFFAOYSA-N", "inchi": "InChI=1/C22H16Cl2N4O14P2S2/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)", "smiles": "O=P(O)(O)C1=CC(Cl)=CC=C1N=NC2=C(O)C=3C(O)=C(N=NC4=CC=C(Cl)C=C4P(=O)(O)O)C(=CC3C=C2S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3203407, "pref_name": "BUTYL(1-METHYLPROPYL)MAGNESIUM", "inchikey": "DBNGNEQZXBWPTJ-UHFFFAOYSA-N", "inchi": "InChI=1/2C4H9.Mg/c2*1-3-4-2;/h3H,4H2,1-2H3;1,3-4H2,2H3;/rC8H18Mg/c1-4-6-7-9-8(3)5-2/h8H,4-7H2,1-3H3", "smiles": "CCCC[Mg]C(C)CC"}, {"compound_id": 3454867, "pref_name": "N-(2-METHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "KJJGBFUOBDQHSH-FOCLMDBBSA-N", "inchi": "InChI=1S/C15H13N3S/c1-18-14(12-8-4-2-5-9-12)17-15(19-18)16-13-10-6-3-7-11-13/h2-11H,1H3/b16-15+", "smiles": "CN1S\\C(=N\\c2ccccc2)\\N=C1c3ccccc3"}, {"compound_id": 3457472, "pref_name": "1-(CYCLOHEXYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "ULXRCXNSNPSPGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31N9O2S/c1-35-10-12-36(13-11-35)23-15-21-20(14-22(23)32-26(37)31-19-7-3-2-4-8-19)25(30-17-29-21)39-27-34-33-24(38-27)18-6-5-9-28-16-18/h5-6,9,14-17,19H,2-4,7-8,10-13H2,1H3,(H2,31,32,37)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=O)NC6CCCCC6"}, {"compound_id": 3223205, "pref_name": "4,4'-OXYDIBENZYL DI(ACETATE)", "inchikey": "WTAFGFANKRIOLT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18O5/c1-13(19)21-11-15-3-7-17(8-4-15)23-18-9-5-16(6-10-18)12-22-14(2)20/h3-10H,11-12H2,1-2H3", "smiles": "O=C(OCC1=CC=C(OC2=CC=C(C=C2)COC(=O)C)C=C1)C"}, {"compound_id": 3243694, "pref_name": "TESTOSTERONE, 11BETA-HYDROXY-17-METHYL-", "inchikey": "UBIBSXMTVJAYTQ-OWLVHUDESA-N", "inchi": "InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16-,17+,18-,19-,20?/m0/s1", "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C"}, {"compound_id": 3204252, "pref_name": "4-NITROPHENYL ISOCYANATE", "inchikey": "GFNKTLQTQSALEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H", "smiles": "O=C=NC1=CC=C(C=C1)[N+](=O)[O-]"}, {"compound_id": 3196571, "pref_name": "1,2,4A,5,6,8A-HEXAHYDRO-1-ISOPROPYL-4,7-DIMETHYLNAPHTHALENE", "inchikey": "QMAYBMKBYCGXDH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3", "smiles": "C1=C(C)C2CCC(=CC2C(C1)C(C)C)C"}, {"compound_id": 2124161, "pref_name": "HEXAFLUORENIUM BROMIDE", "inchikey": "WDEFPRUEZRUYNW-UHFFFAOYSA-L", "inchi": "InChI=1S/C36H42N2.2BrH/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36;;/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;2*1H/q+2;;/p-2", "smiles": "C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21.[Br-].[Br-]"}, {"compound_id": 3221496, "pref_name": "2-METHOXY-4-PROPYLPHENOL", "inchikey": "PXIKRTCSSLJURC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3", "smiles": "CCCc1ccc(O)c(OC)c1"}, {"compound_id": 3239259, "pref_name": "2,2'-DINITROBIBENZYL", "inchikey": "YBOZRPPSBVIHGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2", "smiles": "[O-][N+](=O)c1ccccc1CCc1ccccc1[N+](=O)[O-]"}, {"compound_id": 3237924, "pref_name": "2-NITROBUTYL ACRYLATE", "inchikey": "KDDXAKYGDJGCLF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NO4/c1-3-6(8(10)11)5-12-7(9)4-2/h4,6H,2-3,5H2,1H3", "smiles": "O=C(OCC([N+](=O)[O-])CC)C=C"}, {"compound_id": 3224941, "pref_name": "BENZENE, 1-METHOXY-3-NITRO-", "inchikey": "WGYFINWERLNPHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3", "smiles": "COc1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3435518, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-2-METHYLBENZOFURAN-4-CARBOHYDRAZIDE", "inchikey": "CGPJBRTUKRQLQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N2O3/c1-14-10-15(2)12-17(11-14)22(27)25(23(4,5)6)24-21(26)18-8-7-9-20-19(18)13-16(3)28-20/h7-13H,1-6H3,(H,24,26)", "smiles": "Cc1oc2cccc(C(=O)NN(C(=O)c3cc(C)cc(C)c3)C(C)(C)C)c2c1"}, {"compound_id": 3198280, "pref_name": "5-(DIETHYLAMINO)PENT-3-YN-2-OL", "inchikey": "ZBCYIXSZVFKXMB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NO/c1-4-10(5-2)8-6-7-9(3)11/h9,11H,4-5,8H2,1-3H3", "smiles": "OC(C#CCN(CC)CC)C"}, {"compound_id": 3195080, "pref_name": "1-(2-ETHYL-4,4-DIMETHYL-2-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE", "inchikey": "YAGSMBWTDVIGQC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-5-7-13(15)12-8-9-14(3,4)10-11(12)6-2/h5,7,10,12H,6,8-9H2,1-4H3", "smiles": "O=C(C=CC)C1C(=CC(C)(C)CC1)CC"}, {"compound_id": 3456438, "pref_name": "3-(4-BROMOPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "FGXIQFOFUUHSBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6BrF3OS/c10-6-1-3-7(4-2-6)15-5-8(14)9(11,12)13/h1-4H,5H2", "smiles": "FC(F)(F)C(=O)CSc1ccc(Br)cc1"}, {"compound_id": 3436630, "pref_name": "(2E)-3-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-1-(P-METHYLPHENYL)-PROP-2-EN-1-ONE", "inchikey": "QWEMVGXVVKKFHH-JXMROGBWSA-N", "inchi": "InChI=1S/C20H14Cl2O2/c1-13-2-4-14(5-3-13)19(23)10-7-16-8-11-20(24-16)15-6-9-17(21)18(22)12-15/h2-12H,1H3/b10-7+", "smiles": "Cc1ccc(cc1)C(=O)\\C=C\\c2oc(cc2)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3239375, "pref_name": "CALCIUM 5-ACETAMIDO-2-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(3-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE", "inchikey": "KFDFGGGYYSTVFT-UHFFFAOYSA-L", "inchi": "InChI=1/C18H17N5O8S2.Ca/c1-10-17(18(25)23(22-10)13-4-3-5-14(9-13)32(26,27)28)21-20-15-7-6-12(19-11(2)24)8-16(15)33(29,30)31;/h3-9,17H,1-2H3,(H,19,24)(H,26,27,28)(H,29,30,31);/q;+2/p-2", "smiles": "[Ca+2].O=C(NC1=CC=C(N=NC2C(=O)N(N=C2C)C3=CC=CC(=C3)S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-])C"}, {"compound_id": 3442564, "pref_name": "4'-((METHYL(QUINOLIN-8-YLMETHYL)AMINO)METHYL)BIPHENYL-2-CARBONITRILE", "inchikey": "KJAOBOWAESBACM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N3/c1-28(18-23-8-4-7-21-9-5-15-27-25(21)23)17-19-11-13-20(14-12-19)24-10-3-2-6-22(24)16-26/h2-15H,17-18H2,1H3", "smiles": "CN(Cc1ccc(cc1)c2ccccc2C#N)Cc3cccc4cccnc34"}, {"compound_id": 3236417, "pref_name": "2,4,6-TRINITRO-M-XYLENE", "inchikey": "GGGVOOMKPJYWDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O6/c1-4-6(9(12)13)3-7(10(14)15)5(2)8(4)11(16)17/h3H,1-2H3", "smiles": "Cc1c(c(C)c(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3210191, "pref_name": "BIS(BENZYL) 1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "LWHZWKSQCVJBGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H23NO4/c1-16-20(22(25)27-14-18-9-5-3-6-10-18)13-21(17(2)24-16)23(26)28-15-19-11-7-4-8-12-19/h3-12,24H,13-15H2,1-2H3", "smiles": "O=C(OCC=1C=CC=CC1)C2=C(NC(=C(C(=O)OCC=3C=CC=CC3)C2)C)C"}, {"compound_id": 3253577, "pref_name": "4-BENZOYLBUTYRIC ACID", "inchikey": "SHKWSBAVRQZYLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)", "smiles": "OC(=O)CCCC(=O)c1ccccc1"}, {"compound_id": 3429878, "pref_name": "(E)-1-(4-BROMOPHENYL)-3-(4-(METHYLTHIO)PHENYL)PROP-2-EN-1-ONE ", "inchikey": "CGRHEADOHHMQAF-NYYWCZLTSA-N", "inchi": "InChI=1S/C16H13BrOS/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+", "smiles": "CSc1ccc(\\C=C\\C(=O)c2ccc(Br)cc2)cc1"}, {"compound_id": 3247360, "pref_name": "NON-6-YN-1-OL", "inchikey": "SVZWPZCFOBVELO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-2-3-4-5-6-7-8-9-10/h10H,2,5-9H2,1H3", "smiles": "OCCCCCC#CCC"}, {"compound_id": 3454527, "pref_name": "8-CARBOXY-1-MERCAPTO-3-OXOOCTAN-2-AMINIUM CHLORIDE", "inchikey": "RYORIJCLIANXPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO3S.ClH/c10-7(6-14)8(11)4-2-1-3-5-9(12)13;/h7,14H,1-6,10H2,(H,12,13);1H", "smiles": "Cl.NC(CS)C(=O)CCCCCC(=O)O"}, {"compound_id": 3248561, "pref_name": "KETONES, C12-BRANCHED", "inchikey": "DCKZDPOUHNXIBI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-10(2)6-5-7-12(13)9-8-11(3)4/h10-11H,5-9H2,1-4H3", "smiles": "O=C(CCCC(C)C)CCC(C)C"}, {"compound_id": 3202024, "pref_name": "DEOXYGLUCOSE", "inchikey": "VRYALKFFQXWPIH-PBXRRBTRSA-N", "inchi": "InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1", "smiles": "O=CC[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3460111, "pref_name": "N-(3-CHLOROPHENYL)-3-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)PROPANAMIDE", "inchikey": "PEIPIOYIVHDRSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN4O3/c1-9-15-12(18(20)21)8-17(9)6-5-13(19)16-11-4-2-3-10(14)7-11/h2-4,7-8H,5-6H2,1H3,(H,16,19)", "smiles": "Cc1nc(cn1CCC(=O)Nc2cccc(Cl)c2)[N+](=O)[O-]"}, {"compound_id": 3220552, "pref_name": "DIETHYL DITHIOBIS(THIONOFORMATE)", "inchikey": "FVIGODVHAVLZOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2S4/c1-3-7-5(9)11-12-6(10)8-4-2/h3-4H2,1-2H3", "smiles": "CCOC(=S)SSC(=S)OCC"}, {"compound_id": 3247771, "pref_name": "1-PHENYLBUT-2-ENE", "inchikey": "VUKHQPGJNTXTPY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2-6,8-9H,7H2,1H3", "smiles": "C=1C=CC(=CC1)CC=CC"}, {"compound_id": 3250038, "pref_name": "XENYTROPIUM BROMIDE", "inchikey": "KDXSSNBFSJKQMR-JWKFFUIZSA-M", "inchi": "InChI=1/C30H34NO3.BrH/c1-31(20-22-12-14-24(15-13-22)23-8-4-2-5-9-23)26-16-17-27(31)19-28(18-26)34-30(33)29(21-32)25-10-6-3-7-11-25;/h2-15,26-29,32H,16-21H2,1H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(OC1CC2CCC(C1)[N+]2(C)CC=3C=CC(=CC3)C=4C=CC=CC4)C(C=5C=CC=CC5)CO"}, {"compound_id": 3226787, "pref_name": "4-[[4-[(2-HYDROXYETHYL)SULPHONYL]-2,5-DIMETHOXYPHENYL]AZO]-5-OXO-1-(P-SULPHOPHENYL)-2-PYRAZOLINE-3-CARBOXYLIC ACID, HYDROGEN SULPHATE (ESTER)", "inchikey": "ZALKFJRRNQAOGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N4O14S3/c1-36-14-10-16(39(28,29)8-7-38-41(33,34)35)15(37-2)9-13(14)21-22-17-18(20(26)27)23-24(19(17)25)11-3-5-12(6-4-11)40(30,31)32/h3-6,9-10,17H,7-8H2,1-2H3,(H,26,27)(H,30,31,32)(H,33,34,35)", "smiles": "O=C(O)C1=NN(C(=O)C1N=NC=2C=C(OC)C(=CC2OC)S(=O)(=O)CCOS(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)O"}, {"compound_id": 2124689, "pref_name": "MISOPROSTOL", "inchikey": "OJLOPKGSLYJEMD-URPKTTJQSA-N", "inchi": "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1", "smiles": "CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC"}, {"compound_id": 3223548, "pref_name": "3-NITROACETOPHENONE", "inchikey": "ARKIFHPFTHVKDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3", "smiles": "CC(=O)c1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3449415, "pref_name": "6-FLUORO-4-HYDROXY-2-PROPYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "UJPXTSGSNOEPBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12FNO3/c1-2-3-10-11(14)13(15)8-6-7(12)4-5-9(8)16-10/h4-6,10,15H,2-3H2,1H3", "smiles": "CCCC1Oc2ccc(F)cc2N(O)C1=O"}, {"compound_id": 3442283, "pref_name": "7-FLUORO-6-(7-METHYL-4-OXO-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-4-PROPYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "LMQBKEAVLVALKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15FN6O3/c1-3-4-22-12-6-11(10(17)5-13(12)26-8-14(22)24)23-16(25)9-7-18-21(2)15(9)19-20-23/h5-7H,3-4,8H2,1-2H3", "smiles": "CCCN1C(=O)COc2cc(F)c(cc12)N3N=Nc4c(cnn4C)C3=O"}, {"compound_id": 3434389, "pref_name": "CIS-3,4-DIHYDRO-3,4,8-TRIHYDROXYNAPHTHALEN-1(2H)-ONE", "inchikey": "HPIFRXWPEZBFHJ-SCZZXKLOSA-N", "inchi": "InChI=1S/C10H10O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-3,8,10-11,13-14H,4H2/t8-,10+/m1/s1", "smiles": "O[C@@H]1CC(=O)c2c(O)cccc2[C@@H]1O"}, {"compound_id": 3433362, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-6-(BUTAN-2-YL)-24'-HYDROXY-21'-(METHOXYIMINO)-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 4-CHLOROBENZOATE", "inchikey": "IUTHKNUZFMWJRJ-SGUYWCPXSA-N", "inchi": "InChI=1S/C49H66ClNO12/c1-10-27(2)43-30(5)20-21-48(63-43)25-37-23-36(62-48)19-14-29(4)42(60-40-24-39(55-8)44(32(7)58-40)61-46(52)33-15-17-35(50)18-16-33)28(3)12-11-13-34-26-57-45-41(51-56-9)31(6)22-38(47(53)59-37)49(34,45)54/h11-18,22,27-28,30,32,36-40,42-45,54H,10,19-21,23-26H2,1-9H3/b12-11+,29-14+,34-13+,51-41+/t27?,28-,30-,32-,36+,37-,38-,39-,40-,42-,43+,44-,45+,48+,49+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)c5ccc(Cl)cc5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7\\C(=N\\OC)\\C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3200520, "pref_name": "BENZOIC ACID, 4,4'-OXYBIS-", "inchikey": "WVDRSXGPQWNUBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1ccc(Oc2ccc(cc2)C(=O)O)cc1"}, {"compound_id": 3233543, "pref_name": "BENZENE, 2,4-DICHLORO-1-FLUORO-", "inchikey": "BDJZCCWUSOZUQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2F/c7-4-1-2-6(9)5(8)3-4/h1-3H", "smiles": "Fc1ccc(Cl)cc1Cl"}, {"compound_id": 3196253, "pref_name": "PROPANE, IODO-", "inchikey": "PVWOIHVRPOBWPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7I/c1-2-3-4/h2-3H2,1H3", "smiles": "CCCI"}, {"compound_id": 3435387, "pref_name": "4-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BUTOXY)PHENYL METHYLCARBAMATE", "inchikey": "ORLQDZAZDVKJFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F3NO4/c1-23-18(24)27-17-10-8-16(9-11-17)26-13-3-2-12-25-15-6-4-14(5-7-15)19(20,21)22/h4-11H,2-3,12-13H2,1H3,(H,23,24)", "smiles": "CNC(=O)Oc1ccc(OCCCCOc2ccc(cc2)C(F)(F)F)cc1"}, {"compound_id": 3441815, "pref_name": "2-CHLORO-N-(4-CHLORO-2-METHYL-6-(2-PROPYLIDENEHYDRAZINECARBONYL)PHENYL)NICOTINAMIDE", "inchikey": "XLIJZPRHSHNERJ-MPUCSWFWSA-N", "inchi": "InChI=1S/C17H16Cl2N4O2/c1-3-6-21-23-17(25)13-9-11(18)8-10(2)14(13)22-16(24)12-5-4-7-20-15(12)19/h4-9H,3H2,1-2H3,(H,22,24)(H,23,25)/b21-6-", "smiles": "CC\\C=N/NC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cccnc2Cl"}, {"compound_id": 3246034, "pref_name": "LEUCOMYCINS", "inchikey": "XYJOGTQLTFNMQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3", "smiles": "COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C1O)N(C)C"}, {"compound_id": 3235833, "pref_name": "CHROMAN-4-OL", "inchikey": "MGSHXMOLUWTMGP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2", "smiles": "OC1C=2C=CC=CC2OCC1"}, {"compound_id": 3234515, "pref_name": "5,6-DIHYDRO-11H-BENZO(5,6)CYCLOHEPTA(1,2-B)PYRIDIN-11-ONE", "inchikey": "PDPKDRIXAIQZAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO/c16-14-12-6-2-1-4-10(12)7-8-11-5-3-9-15-13(11)14/h1-6,9H,7-8H2", "smiles": "O=C1c2c(CCc3c1nccc3)cccc2"}, {"compound_id": 3252360, "pref_name": "5-{(Z)-[6-TERT-BUTYL-3-(3-METHYLPHENYL)-7H-PYRAZOLO[5,1-C][1,2,4]TRIAZOL-7-YLIDENE]AMINO}-N,N-DIETHYL-6-METHYLPYRIDIN-2-AMINE", "inchikey": "ODBHPUXWMUDERE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N7/c1-8-31(9-2)20-14-13-19(17(4)26-20)27-21-22(25(5,6)7)30-32-23(28-29-24(21)32)18-12-10-11-16(3)15-18/h10-15H,8-9H2,1-7H3", "smiles": "CCN(CC)c1ccc(N=C2C(=Nn3c2nnc3-c2cccc(C)c2)C(C)(C)C)c(C)n1"}, {"compound_id": 3260461, "pref_name": "1H-IMIDAZOLE-1-ETHANOL, 4,5-DIHYDRO-2-UNDECYL-", "inchikey": "QNDGQRJVVZJMJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32N2O/c1-2-3-4-5-6-7-8-9-10-11-16-17-12-13-18(16)14-15-19/h19H,2-15H2,1H3", "smiles": "CCCCCCCCCCCC1=NCCN1CCO"}, {"compound_id": 3454551, "pref_name": "2-(6-(2-CHLORO-6-FLUORO-4-(TRIFLUOROMETHYL)PHENOXY)-1H-BENZO[D][1,2,3]TRIAZOL-1-YL)PROPANOIC ACID", "inchikey": "AJYZRJDKVYARPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClF4N3O3/c1-7(15(25)26)24-13-6-9(2-3-12(13)22-23-24)27-14-10(17)4-8(5-11(14)18)16(19,20)21/h2-7H,1H3,(H,25,26)", "smiles": "CC(C(=O)O)n1nnc2ccc(Oc3c(F)cc(cc3Cl)C(F)(F)F)cc12"}, {"compound_id": 3246867, "pref_name": "2-[(TRIMETHYLSILYL)OXY]ETHYL METHACRYLATE", "inchikey": "WUGOQZFPNUYUOO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O3Si/c1-8(2)9(10)11-6-7-12-13(3,4)5/h1,6-7H2,2-5H3", "smiles": "O=C(OCCO[Si](C)(C)C)C(=C)C"}, {"compound_id": 3246712, "pref_name": "METHYL OCTAHYDRO-8,8-DIMETHYL-1-NAPHTHOATE", "inchikey": "VIDBKIOLSDNNGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-14(2)9-5-7-10-6-4-8-11(12(10)14)13(15)16-3/h11H,4-9H2,1-3H3", "smiles": "COC(=O)C1CCCC2=C1C(C)(C)CCC2"}, {"compound_id": 3447395, "pref_name": "N-BENZYL-4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "CIHFTSMKZGYLCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11F3N4/c1-8-17-10(12(13,14)15)19-11(18-8)16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17,18,19)", "smiles": "Cc1nc(NCc2ccccc2)nc(n1)C(F)(F)F"}, {"compound_id": 3240670, "pref_name": "5,6,7,8-TETRAHYDRO-2-NAPHTHOIC ACID", "inchikey": "RSWXAGBBPCRION-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)", "smiles": "OC(=O)c1cc2c(CCCC2)cc1"}, {"compound_id": 3434084, "pref_name": "3-MESITYL-2-OXO-1-OXASPIRO[4.4]NON-3-EN-4-YL-2-(METHYL(PHENYL)AMINO)-2-OXOACETATE", "inchikey": "YVXAXUBXKPMDLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27NO5/c1-16-14-17(2)20(18(3)15-16)21-22(26(32-24(21)29)12-8-9-13-26)31-25(30)23(28)27(4)19-10-6-5-7-11-19/h5-7,10-11,14-15H,8-9,12-13H2,1-4H3", "smiles": "CN(C(=O)C(=O)OC1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C)c4ccccc4"}, {"compound_id": 3258549, "pref_name": "ERBON", "inchikey": "KMHZPJNVPCAUMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Cl5O3/c1-11(15,16)10(17)19-3-2-18-9-5-7(13)6(12)4-8(9)14/h4-5H,2-3H2,1H3", "smiles": "CC(Cl)(Cl)C(=O)OCCOC1=CC(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3454370, "pref_name": "N,N-DIBUTYL-4-METHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "AVJODYTUMYCMKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21Cl3N4/c1-4-6-8-20(9-7-5-2)12-18-10(3)17-11(19-12)13(14,15)16/h4-9H2,1-3H3", "smiles": "CCCCN(CCCC)c1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3209946, "pref_name": "5,6-DIHYDROXYTRYPTAMINE", "inchikey": "SKOKLDQYOKPCPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2/c11-2-1-6-5-12-8-4-10(14)9(13)3-7(6)8/h3-5,12-14H,1-2,11H2", "smiles": "NCCc1c[nH]c2c1cc(O)c(O)c2"}, {"compound_id": 3245395, "pref_name": "4-METHYL-2-UNDECYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID", "inchikey": "NHZIYMXVHIPXJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28N2O2/c1-3-4-5-6-7-8-9-10-11-12-14-17-13(2)15(18-14)16(19)20/h3-12H2,1-2H3,(H,17,18)(H,19,20)", "smiles": "CCCCCCCCCCCc1nc(C(=O)O)c(C)[nH]1"}, {"compound_id": 3455906, "pref_name": "(+)-(R)-ETHYL 4-(2-BENZYLHEXYLOXY)BENZOATE ", "inchikey": "MOWUBBASQFHKFV-LJQANCHMSA-N", "inchi": "InChI=1S/C22H28O3/c1-3-5-9-19(16-18-10-7-6-8-11-18)17-25-21-14-12-20(13-15-21)22(23)24-4-2/h6-8,10-15,19H,3-5,9,16-17H2,1-2H3/t19-/m1/s1", "smiles": "CCCC[C@@H](COc1ccc(cc1)C(=O)OCC)Cc2ccccc2"}, {"compound_id": 2319395, "pref_name": "THEANINE", "inchikey": "DATAGRPVKZEWHA-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1", "smiles": "CCNC(=O)CC[C@H](N)C(=O)O"}, {"compound_id": 3244150, "pref_name": "PIPERIDINE, 1-CYCLOHEXYL-", "inchikey": "DSSKLTAHHALFRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2", "smiles": "C1CCC(CC1)N1CCCCC1"}, {"compound_id": 3437264, "pref_name": "5-CHLORO-3-[3-CHLORO-2-(2-HYDROXYPHENYL)-4-OXOAZETIDIN-1-YLIMINO]INDOLIN-2-ONE", "inchikey": "LZKUUIVMBCNVGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl2N3O3/c18-8-5-6-11-10(7-8)14(16(24)20-11)21-22-15(13(19)17(22)25)9-3-1-2-4-12(9)23/h1-7,13,15,23H,(H,20,21,24)", "smiles": "Oc1ccccc1C2C(Cl)C(=O)N2\\N=C\\3/C(=O)Nc4ccc(Cl)cc34"}, {"compound_id": 3198922, "pref_name": "APHIDICOLIN", "inchikey": "NOFOAYPPHIUXJR-APNQCZIXSA-N", "inchi": "InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1", "smiles": "C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)(C)CO)O"}, {"compound_id": 3250270, "pref_name": "GLYOXAL", "inchikey": "LEQAOMBKQFMDFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2O2/c3-1-2-4/h1-2H", "smiles": "O=CC=O"}, {"compound_id": 2318814, "pref_name": "LENABASUM", "inchikey": "YCHYFHOSGQABSW-RTBURBONSA-N", "inchi": "InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1", "smiles": "CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21"}, {"compound_id": 2128083, "pref_name": "RONACALERET", "inchikey": "FQJISUPNMFRIFZ-HXUWFJFHSA-N", "inchi": "InChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)/t20-/m1/s1", "smiles": "CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)cc(F)c1F"}, {"compound_id": 3211159, "pref_name": "1-AMINO-4-CHLORO-2-METHYLANTHRAQUINONE", "inchikey": "XHWWVXZEALFXQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClNO2/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6H,17H2,1H3", "smiles": "Cc1cc(Cl)c2C(=O)c3c(cccc3)C(=O)c2c1N"}, {"compound_id": 3211191, "pref_name": "BENZENEMETHANOL, 4-CHLORO-A-(1-METHYL-2-PROPEN-1-YL)-", "inchikey": "UUZUQJOJASRJBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO/c1-3-8(2)11(13)9-4-6-10(12)7-5-9/h3-8,11,13H,1H2,2H3", "smiles": "CC(C=C)C(O)c1ccc(Cl)cc1"}, {"compound_id": 3429691, "pref_name": "5-[1-(2,4-DIMETHOXY-PHENYL)-METH-(Z)-YLIDENE]-3-(4-METHYL-BENZYL)-THIAZOLIDINE-2,4-DIONE ", "inchikey": "VGBKZNXOXOJGEP-ZDLGFXPLSA-N", "inchi": "InChI=1S/C20H19NO4S/c1-13-4-6-14(7-5-13)12-21-19(22)18(26-20(21)23)10-15-8-9-16(24-2)11-17(15)25-3/h4-11H,12H2,1-3H3/b18-10-", "smiles": "COc1ccc(\\C=C\\2/SC(=O)N(Cc3ccc(C)cc3)C2=O)c(OC)c1"}, {"compound_id": 3254392, "pref_name": "ETHYLUREA", "inchikey": "RYECOJGRJDOGPP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)", "smiles": "O=C(N)NCC"}, {"compound_id": 3220569, "pref_name": "2-PYRAZOLINE, 3-AMINO-1-PHENYL-", "inchikey": "QENUTIJJGGTTPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)", "smiles": "NC1=NN(CC1)c1ccccc1"}, {"compound_id": 3196668, "pref_name": "ACETAMIDE, N-[5-[BIS[2-(2-PROPENYLOXY)ETHYL]AMINO]-2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]-", "inchikey": "WAHFECZOUDJXJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29BrN6O8/c1-5-9-39-11-7-30(8-12-40-10-6-2)22-15-20(27-17(3)33)21(16-24(22)38-4)28-29-25-19(26)13-18(31(34)35)14-23(25)32(36)37/h5-6,13-16H,1-2,7-12H2,3-4H3,(H,27,33)/b29-28+", "smiles": "COc1c(cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1Br)[N+](=O)[O-])[N+](=O)[O-])N(CCOCC=C)CCOCC=C"}, {"compound_id": 3434754, "pref_name": "[2-(2,2-DIMETHYL-2H-CHROMEN-6-YL)ETHYL]ISOPROPYLAMINE HYDROCHLORIDE ", "inchikey": "CQUFTYFONNVQAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO.ClH/c1-12(2)17-10-8-13-5-6-15-14(11-13)7-9-16(3,4)18-15;/h5-7,9,11-12,17H,8,10H2,1-4H3;1H", "smiles": "Cl.CC(C)NCCc1ccc2OC(C)(C)C=Cc2c1"}, {"compound_id": 3256174, "pref_name": "6ALPHA-FLUORO-17-HYDROXY-16ALPHA-METHYL-3,20-DIOXO-9BETA,11BETA-9,11-EPOXYPREGNA-1,4-DIEN-21-YL BENZOATE", "inchikey": "DWBRTGARLATHNU-HQZOJQGXSA-N", "inchi": "InChI=1S/C29H31FO6/c1-16-11-19-20-13-22(30)21-12-18(31)9-10-26(21,2)29(20)24(36-29)14-27(19,3)28(16,34)23(32)15-35-25(33)17-7-5-4-6-8-17/h4-10,12,16,19-20,22,24,34H,11,13-15H2,1-3H3/t16-,19+,20+,22+,24+,26+,27+,28+,29-/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]33O[C@H]3C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccccc1"}, {"compound_id": 3447274, "pref_name": "N-(4-CYANOPHENYL)-4-(ETHYLTHIO)-N-ISOPROPYL-5-METHYL-3-OXOISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "QDHMNMCNLJZEJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O3S/c1-5-24-15-12(4)23-20(16(15)21)17(22)19(11(2)3)14-8-6-13(10-18)7-9-14/h6-9,11H,5H2,1-4H3", "smiles": "CCSC1=C(C)ON(C(=O)N(C(C)C)c2ccc(cc2)C#N)C1=O"}, {"compound_id": 3255739, "pref_name": "3-ETHYL-5-[(1-ETHYLPYRROLIDIN-2-YLIDENE)ETHYLIDENE]-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "KKACEFKPAJPBRW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2OS2/c1-3-14-9-5-6-10(14)7-8-11-12(16)15(4-2)13(17)18-11/h7-8H,3-6,9H2,1-2H3", "smiles": "O=C1C(SC(=S)N1CC)=CC=C2N(CC)CCC2"}, {"compound_id": 3202707, "pref_name": "HEXYL 2-ETHYLHEXANOATE", "inchikey": "HGJAQCVKJLUCKW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-4-7-9-10-12-16-14(15)13(6-3)11-8-5-2/h13H,4-12H2,1-3H3", "smiles": "O=C(OCCCCCC)C(CC)CCCC"}, {"compound_id": 3258143, "pref_name": "JACONINE", "inchikey": "CKPJPJSVQMEGBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3", "smiles": "CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)Cl)O"}, {"compound_id": 3454197, "pref_name": "2-(3-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-ETHOXY-N-METHYLACETAMIDE", "inchikey": "FBBNJJARAJXOHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3/c1-5-23-19(20(22)21-4)17-8-6-7-16(12-17)13-24-18-11-14(2)9-10-15(18)3/h6-12,19H,5,13H2,1-4H3,(H,21,22)", "smiles": "CCOC(C(=O)NC)c1cccc(COc2cc(C)ccc2C)c1"}, {"compound_id": 3261651, "pref_name": "2,7-DICHLORODIBENZO-P-DIOXIN", "inchikey": "NBFMTHWVRBOVPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H", "smiles": "Clc1ccc2Oc3cc(Cl)ccc3Oc2c1"}, {"compound_id": 3209566, "pref_name": "4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL TETRACOSANOATE", "inchikey": "BBJLPGKQHTUSCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(35)37-30-25-26-31-29(2)27-34(36)38-32(31)28-30/h25-28H,3-24H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2"}, {"compound_id": 3446073, "pref_name": "N(1)-O-NITROBENZYLIDENE-N(2)-CIS-2,6-DIPHENYLTETRAHYDROTHIOPYRAN-4-ONE AZINE", "inchikey": "YVMRHCCKNIZHIP-XVULNQOQSA-N", "inchi": "InChI=1S/C24H21N3O2S/c28-27(29)22-14-8-7-13-20(22)17-25-26-21-15-23(18-9-3-1-4-10-18)30-24(16-21)19-11-5-2-6-12-19/h1-14,17,23-24H,15-16H2/b25-17+,26-21-/t23-,24+/m1/s1", "smiles": "[O-][N+](=O)c1ccccc1\\C=N\\N=C\\2/C[C@H](S[C@H](C2)c3ccccc3)c4ccccc4"}, {"compound_id": 3233188, "pref_name": "4-CHLORO-1,2-DIHYDRO-1-PHENYLPYRIDAZINE-3,6-DIONE", "inchikey": "ODPNBRBOAQEHKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClN2O2/c11-8-6-9(14)13(12-10(8)15)7-4-2-1-3-5-7/h1-6H,(H,12,15)", "smiles": "Clc1cc(=O)n([nH]c1=O)c1ccccc1"}, {"compound_id": 3195520, "pref_name": "1-PROPANONE, 1-(3-BROMOPHENYL)-", "inchikey": "QSHLXVTVXQTHBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3", "smiles": "CCC(=O)c1cccc(Br)c1"}, {"compound_id": 3456002, "pref_name": "4-CYANOPHENYL DIETHYLCARBAMATE", "inchikey": "SMSQWKRNCWVZRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-3-14(4-2)12(15)16-11-7-5-10(9-13)6-8-11/h5-8H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)Oc1ccc(cc1)C#N"}, {"compound_id": 3252292, "pref_name": "4-(BENZOYLAMINO)-2,5-DIBUTOXYBENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "WYQKIWNFYBKSBJ-UHFFFAOYSA-O", "inchi": "InChI=1S/C21H25N3O3/c1-3-5-12-26-19-15-18(24-22)20(27-13-6-4-2)14-17(19)23-21(25)16-10-8-7-9-11-16/h7-11,14-15H,3-6,12-13H2,1-2H3/p+1", "smiles": "F[B-](F)(F)F.CCCCOc1cc([N+]#N)c(OCCCC)cc1NC(=O)c1ccccc1"}, {"compound_id": 3226594, "pref_name": "SOLVENT BLACK 3", "inchikey": "YCUVUDODLRLVIC-VPHDGDOJSA-N", "inchi": "InChI=1S/C29H24N6/c1-29(2)30-26-14-8-13-22-25(17-18-27(31-29)28(22)26)35-34-24-16-15-23(20-11-6-7-12-21(20)24)33-32-19-9-4-3-5-10-19/h3-18,30-31H,1-2H3", "smiles": "CC1(C)Nc2cccc3c(ccc(N1)c23)N=Nc4ccc(N=Nc5ccccc5)c6ccccc46"}, {"compound_id": 3223795, "pref_name": "35-HYDROXY-3,6,9,12,15,18,21,24,27,30,33-UNDECAOXAPENTATRIACONTYL PALMITATE", "inchikey": "IRFLRBCKTGZSSB-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCCCC"}, {"compound_id": 3262138, "pref_name": "1-CYCLOPENTENE-1-ACETIC ACID, 2-ETHYLBUTYL ESTER", "inchikey": "CSJDIMDBOKPNRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-3-11(4-2)10-15-13(14)9-12-7-5-6-8-12/h7,11H,3-6,8-10H2,1-2H3", "smiles": "CCC(CC)COC(=O)CC1=CCCC1"}, {"compound_id": 3214692, "pref_name": "2,3,5,6-TETRAFLUOROPHENYLHYDRAZINE", "inchikey": "TYMFVEOXNZYYTF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4F4N2/c7-2-1-3(8)5(10)6(12-11)4(2)9/h1,12H,11H2", "smiles": "FC=1C=C(F)C(F)=C(NN)C1F"}, {"compound_id": 3435832, "pref_name": "3-[(2E)-3-(NAPHTHYL)PROP-2-ENOYL]-4-HYDROXY-2(H)-CHROMEN-2-ONE", "inchikey": "FEQMOAFTQOGUTP-OUKQBFOZSA-N", "inchi": "InChI=1S/C22H14O4/c23-18(13-12-15-8-5-7-14-6-1-2-9-16(14)15)20-21(24)17-10-3-4-11-19(17)26-22(20)25/h1-13,24H/b13-12+", "smiles": "OC1=C(C(=O)\\C=C\\c2cccc3ccccc23)C(=O)Oc4ccccc14"}, {"compound_id": 3213097, "pref_name": "PENTANE, 1,1-DIETHOXY-", "inchikey": "XCWKYQWOLSOBCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O2/c1-4-7-8-9(10-5-2)11-6-3/h9H,4-8H2,1-3H3", "smiles": "CCCCC(OCC)OCC"}, {"compound_id": 3441230, "pref_name": "ETHYL 5-(3-(3-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "HIPGYDLEVSWAOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13F3N4O2S/c1-2-23-12(22)10-7-18-21-11(10)20-13(24)19-9-5-3-4-8(6-9)14(15,16)17/h3-7H,2H2,1H3,(H3,18,19,20,21,24)", "smiles": "CCOC(=O)c1cn[nH]c1NC(=S)Nc2cccc(c2)C(F)(F)F"}, {"compound_id": 3448398, "pref_name": "S,S'-4-[1-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]-BIS(BENZENETHIOSULFONATE)", "inchikey": "NIRKBFKQVPMVAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO4S4/c1-19(2)15-16(25-27(22,23)18-11-7-4-8-12-18)13-14-24-26(20,21)17-9-5-3-6-10-17/h3-12,16H,13-15H2,1-2H3", "smiles": "CN(C)CC(CCSS(=O)(=O)c1ccccc1)SS(=O)(=O)c2ccccc2"}, {"compound_id": 3426723, "pref_name": "INDOLE", "inchikey": "SIKJAQJRHWYJAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H", "smiles": "c1ccc2[nH]ccc2c1"}, {"compound_id": 3246508, "pref_name": "2-(OCTYLOXY)BENZOIC ACID", "inchikey": "VSDNNWKISVRDNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3,(H,16,17)", "smiles": "CCCCCCCCOc1ccccc1C(O)=O"}, {"compound_id": 3211076, "pref_name": "PHENOL, 2-[4,6-BIS(2,4-DIMETHYLPHENYL)-1,3,5-TRIAZIN-2-YL]-5-[3-[(2-ETHYLHEXYL)OXY]-2-HYDROXYPROPOXY]-", "inchikey": "WYLMGXULBMHUDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H45N3O4/c1-7-9-10-27(8-2)20-42-21-28(40)22-43-29-13-16-32(33(41)19-29)36-38-34(30-14-11-23(3)17-25(30)5)37-35(39-36)31-15-12-24(4)18-26(31)6/h11-19,27-28,40-41H,7-10,20-22H2,1-6H3", "smiles": "CCCCC(CC)COCC(O)COc1ccc(c(O)c1)-c1nc(nc(n1)-c1ccc(C)cc1C)-c1ccc(C)cc1C"}, {"compound_id": 3448909, "pref_name": "DERRISDIONE A", "inchikey": "MYLFVEWNSHYTPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26O6/c1-14(2)6-11-17-21(28)19(22(29)20(27)15-7-9-16(26)10-8-15)24(30-5)18-12-13-25(3,4)31-23(17)18/h6-10,12-13,26,28H,11H2,1-5H3", "smiles": "COc1c2C=CC(C)(C)Oc2c(CC=C(C)C)c(O)c1C(=O)C(=O)c3ccc(O)cc3"}, {"compound_id": 3443524, "pref_name": "2,5-DICHLORO-3-NITROBENZOIC ACID", "inchikey": "AUAXYMOBWXOEQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)", "smiles": "OC(=O)c1cc(Cl)cc(c1Cl)[N+](=O)[O-]"}, {"compound_id": 3232468, "pref_name": "1,4-PHENYLENEBIS[CHLORODIMETHYLSILANE]", "inchikey": "COFLYCFUVHLITN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16Cl2Si2/c1-13(2,11)9-5-7-10(8-6-9)14(3,4)12/h5-8H,1-4H3", "smiles": "Cl[Si](C1=CC=C(C=C1)[Si](Cl)(C)C)(C)C"}, {"compound_id": 3225477, "pref_name": "[D\u2010ASP3,DHA7]MC\u2010FR", "inchikey": "NELUXDWVSZSXBG-MCVAKWTKSA-N", "inchi": "InChI=1S/C50H68N10O12/c1-28(24-29(2)40(72-6)26-34-16-11-8-12-17-34)19-20-35-30(3)43(63)58-37(48(68)69)21-22-41(61)54-31(4)44(64)55-32(5)45(65)59-38(25-33-14-9-7-10-15-33)47(67)60-39(49(70)71)27-42(62)56-36(46(66)57-35)18-13-23-53-50(51)52/h7-12,14-17,19-20,24,29-30,32,35-40H,4,13,18,21-23,25-27H2,1-3,5-6H3,(H,54,61)(H,55,64)(H,56,62)(H,57,66)(H,58,63)(H,59,65)(H,60,67)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-24+/t29-,30-,32+,35-,36-,37+,38-,39+,40-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3455555, "pref_name": "2-CHLORO-N-(3-ISOPROPOXYPROPYL)-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "VZNPSQSULVKAAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClNO2/c1-14(2)18(16-9-6-5-7-10-16)20(17(21)13-19)11-8-12-22-15(3)4/h5-7,9-10,15H,8,11-13H2,1-4H3", "smiles": "CC(C)OCCCN(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3212755, "pref_name": "1-NAPHTHALENECARBONITRILE, 4-AMINO-", "inchikey": "LUSIZUFVMKYWGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2/c12-7-8-5-6-11(13)10-4-2-1-3-9(8)10/h1-6H,13H2", "smiles": "Nc1c2ccccc2c(cc1)C#N"}, {"compound_id": 3225722, "pref_name": "3,3'-METHYLENEBIS(5-CHLORO-2-HYDROXYBENZENESULPHONIC) ACID", "inchikey": "BWTRVQLOHGVPIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2O8S2/c14-8-2-6(12(16)10(4-8)24(18,19)20)1-7-3-9(15)5-11(13(7)17)25(21,22)23/h2-5,16-17H,1H2,(H,18,19,20)(H,21,22,23)", "smiles": "Oc1c(cc(Cl)cc1Cc1cc(Cl)cc(c1O)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3458436, "pref_name": "1-(4-PHENYLBUT-3-EN-2-YLIDENE)-2-ISONICOTINOHYDRAZONE", "inchikey": "COSOIDVYPRKBNX-OZOLYBCPSA-N", "inchi": "InChI=1S/C16H15N3O/c1-13(7-8-14-5-3-2-4-6-14)18-19-16(20)15-9-11-17-12-10-15/h2-12H,1H3,(H,19,20)/b8-7+,18-13+", "smiles": "C\\C(=N/NC(=O)c1ccncc1)\\C=C\\c2ccccc2"}, {"compound_id": 3444833, "pref_name": "2-METHOXY-5-(((4-METHYLBENZYL)(PHENETHYL)AMINO)METHYL)PHENOL", "inchikey": "PSRCOKYBBYEKFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO2/c1-19-8-10-21(11-9-19)17-25(15-14-20-6-4-3-5-7-20)18-22-12-13-24(27-2)23(26)16-22/h3-13,16,26H,14-15,17-18H2,1-2H3", "smiles": "COc1ccc(CN(CCc2ccccc2)Cc3ccc(C)cc3)cc1O"}, {"compound_id": 3226606, "pref_name": "DECHLORANE 603", "inchikey": "UMNZVNMWVZXNBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H8Cl12/c18-8-9(19)13(23)1-12(8,22)2-3(13)7-5-4(6(2)16(7,26)27)14(24)10(20)11(21)15(5,25)17(14,28)29/h2-7H,1H2", "smiles": "ClC1=C(Cl)C2(Cl)CC1(Cl)C1C3C4C(C(C21)C3(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl"}, {"compound_id": 3459929, "pref_name": "1-[2-(10BETA-DIHYDROARTEMISININOXY)ETHYL]-3-(2-METHYLPHENYL)UREA", "inchikey": "IDYBJMWKUGKKTD-PMARDFPDSA-N", "inchi": "InChI=1S/C25H36N2O6/c1-15-9-10-19-17(3)21(29-14-13-26-23(28)27-20-8-6-5-7-16(20)2)30-22-25(19)18(15)11-12-24(4,31-22)32-33-25/h5-8,15,17-19,21-22H,9-14H2,1-4H3,(H2,26,27,28)/t15-,17-,18+,19+,21+,22-,24-,25-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCNC(=O)Nc3ccccc3C)O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5"}, {"compound_id": 3231410, "pref_name": "3-(FURAN-2-YLMETHYL)-1,7,8-TRIMETHYLPURINE-2,6-DIONE", "inchikey": "VACPENDPPYPFPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3/c1-8-14-11-10(15(8)2)12(18)16(3)13(19)17(11)7-9-5-4-6-20-9/h4-6H,7H2,1-3H3", "smiles": "Cc1nc2c(c(=O)n(C)c(=O)n2Cc2ccco2)n1C"}, {"compound_id": 3232240, "pref_name": "SELENOMETHIONINE (75 SE)", "inchikey": "RJFAYQIBOAGBLC-ZEMBQCNESA-N", "inchi": "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i9-4", "smiles": "C[75Se]CC[C@H](N)C(O)=O"}, {"compound_id": 3440218, "pref_name": "5-(4-TERT-BUTYLPHENOXY)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE O-(2-CHLOROTHIAZOL-5-YL)METHYL OXIME", "inchikey": "NYRZJKBGVKVPCJ-NSKAYECMSA-N", "inchi": "InChI=1S/C20H20ClF3N4O2S/c1-19(2,3)12-5-7-13(8-6-12)30-17-15(16(20(22,23)24)27-28(17)4)10-26-29-11-14-9-25-18(21)31-14/h5-10H,11H2,1-4H3/b26-10+", "smiles": "Cn1nc(c(\\C=N\\OCc2cnc(Cl)s2)c1Oc3ccc(cc3)C(C)(C)C)C(F)(F)F"}, {"compound_id": 3440459, "pref_name": "(E)-METHYL 2-(2-(((1,3-DIMETHYL-5-(3-NITROPHENOXY)-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "NNVHRGFKYQYENM-QBIOSFKTSA-N", "inchi": "InChI=1S/C23H23N5O7/c1-15-20(22(27(2)25-15)35-18-10-7-9-17(12-18)28(30)31)13-24-34-14-16-8-5-6-11-19(16)21(26-33-4)23(29)32-3/h5-13H,14H2,1-4H3/b24-13+,26-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C\\c2c(C)nn(C)c2Oc3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3253170, "pref_name": "N-(3-HYDROXYPROPYL)STEARAMIDE", "inchikey": "GTBODJTVLNPEEM-UHFFFAOYSA-N", "inchi": "InChI=1/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)22-19-17-20-23/h23H,2-20H2,1H3,(H,22,24)", "smiles": "O=C(NCCCO)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3430009, "pref_name": "1-(3-(DIMETHYLCARBAMOYL)-2,6-DIFLUOROPHENETHYL)-3-(5-BROMOPYRIDIN-2-YL)THIOUREA ", "inchikey": "FSNNQBYXUIYUKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17BrF2N4OS/c1-24(2)16(25)12-4-5-13(19)11(15(12)20)7-8-21-17(26)23-14-6-3-10(18)9-22-14/h3-6,9H,7-8H2,1-2H3,(H2,21,22,23,26)", "smiles": "CN(C)C(=O)c1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F"}, {"compound_id": 3217138, "pref_name": "CYSTAMINE", "inchikey": "APQPRKLAWCIJEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2", "smiles": "C(CSSCCN)N"}, {"compound_id": 3211499, "pref_name": "5-BROMO-2,3-DIFLUOROPHENOL", "inchikey": "QAHCQGXGAYRHHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrF2O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H", "smiles": "Oc1cc(Br)cc(F)c1F"}, {"compound_id": 3440468, "pref_name": "2-NAPHTHALENYLISOTHIAZOLE", "inchikey": "SXXRSDAAHHXDAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NS/c1-2-4-11-7-12(6-5-10(11)3-1)13-8-14-15-9-13/h1-9H", "smiles": "c1ccc2cc(ccc2c1)c3cnsc3"}, {"compound_id": 3248866, "pref_name": "3-BENZYLOXYBENZYL ALCOHOL", "inchikey": "UYQPSKUPEXAQRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClO/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,10-11H2", "smiles": "ClCc1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3199362, "pref_name": "DIETHYLENE GLYCOL DIETHYL ETHER", "inchikey": "RRQYJINTUHWNHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3", "smiles": "CCOCCOCCOCC"}, {"compound_id": 3435294, "pref_name": "METHYL 2-((5-(PYRIDIN-3-YL)-1H-1,2,4-TRIAZOL-3-YL)DISULFANYL)BENZOATE", "inchikey": "ACFKPKLWNGKLRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4O2S2/c1-21-14(20)11-6-2-3-7-12(11)22-23-15-17-13(18-19-15)10-5-4-8-16-9-10/h2-9H,1H3,(H,17,18,19)", "smiles": "COC(=O)c1ccccc1SSc2n[nH]c(n2)c3cccnc3"}, {"compound_id": 3204316, "pref_name": "BENZENE, 1-(3-PHENOXYPHENOXY)-3-(4-PHENOXYPHENOXY)-", "inchikey": "SVFHRCOHIYYWMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22O4/c1-3-9-23(10-4-1)31-25-17-19-26(20-18-25)33-28-14-8-16-30(22-28)34-29-15-7-13-27(21-29)32-24-11-5-2-6-12-24/h1-22H", "smiles": "O(c1ccccc1)c1ccc(Oc2cc(Oc3cc(Oc4ccccc4)ccc3)ccc2)cc1"}, {"compound_id": 2127475, "pref_name": "NALFURAFINE HYDROCHLORIDE", "inchikey": "DJSFYNINGIMKAG-FQJQBBMWSA-N", "inchi": "InChI=1S/C28H32N2O5.ClH/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17;/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3;1H/b7-4+;/t20-,22-,26+,27+,28-;/m1./s1", "smiles": "CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl"}, {"compound_id": 3251641, "pref_name": "3-METHOXYCYCLOHEX-2-EN-1-ONE", "inchikey": "JFTPIEHHCQPVCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-9-7-4-2-3-6(8)5-7/h5H,2-4H2,1H3", "smiles": "COC1=CC(=O)CCC1"}, {"compound_id": 3196487, "pref_name": "2-OCTYLDODECYL DECANOATE", "inchikey": "FABRFZGGMAHNCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C30H60O2/c1-4-7-10-13-16-18-20-23-26-29(25-22-19-15-12-9-6-3)28-32-30(31)27-24-21-17-14-11-8-5-2/h29H,4-28H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCC)CCCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3455236, "pref_name": "1-(6-CHLORO-5-N-PROPOXY-3-PYRIDYLMETHYL)-2-NITROIMINOIMIDAZOLIDINE ", "inchikey": "XPWPHGBKUKLGOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClN5O3/c1-2-5-21-10-6-9(7-15-11(10)13)8-17-4-3-14-12(17)16-18(19)20/h6-7H,2-5,8H2,1H3,(H,14,16)", "smiles": "CCCOc1cc(CN2CCN/C/2=N\\[N+](=O)[O-])cnc1Cl"}, {"compound_id": 3429061, "pref_name": "(E)-1,3-DICHLORO-5-(4-CHLOROSTYRYL)BENZENE ", "inchikey": "JMYNPQVCVQVODQ-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H9Cl3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9H/b2-1+", "smiles": "Clc1ccc(\\C=C\\c2cc(Cl)cc(Cl)c2)cc1"}, {"compound_id": 3224683, "pref_name": "3-HYDROXY-4-METHYL-2-NITROBENZOIC ACID", "inchikey": "HEKGHQKEERXLOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)", "smiles": "Cc1ccc(C(=O)O)c(c1O)[N+](=O)[O-]"}, {"compound_id": 3255146, "pref_name": "5,6-DIMETHYL-1H-BENZOTRIAZOLE", "inchikey": "MVPKIPGHRNIOPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)", "smiles": "Cc1cc2n[nH]nc2cc1C"}, {"compound_id": 3217755, "pref_name": "1,4,5-TRIHYDROXYNAPHTHALENE", "inchikey": "NHEVNUARLCWEED-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,11-13H", "smiles": "Oc1ccc(O)c2c1cccc2O"}, {"compound_id": 3254923, "pref_name": "1-PROPENE, 1,1,3-TRICHLORO-", "inchikey": "JFEVIPGMXQNRRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3Cl3/c4-2-1-3(5)6/h1H,2H2", "smiles": "ClCC=C(Cl)Cl"}, {"compound_id": 3252890, "pref_name": "AZINPHOS-METHYL", "inchikey": "CJJOSEISRRTUQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3", "smiles": "COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O"}, {"compound_id": 3455385, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-METHYLINDOLIZINE-3-SULFONAMIDE", "inchikey": "DQHUXJAIAIONRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N5O5S/c1-10-8-11-6-4-5-7-21(11)14(10)27(23,24)20-16(22)19-15-17-12(25-2)9-13(18-15)26-3/h4-9H,1-3H3,(H2,17,18,19,20,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C)cc3ccccn23)n1"}, {"compound_id": 3240471, "pref_name": "TP_4255", "inchikey": "MTZGKVIEUWOMLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO2/c1-23(2,3)16-24(4,5)25(20-14-9-15-21(26)22(20)27)19-13-8-11-17-10-6-7-12-18(17)19/h6-15,26-27H,16H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)N(c1cccc(O)c1O)c1cccc2ccccc12"}, {"compound_id": 3217734, "pref_name": "HEXAHYDRO-1,3,5-TRIS(3-METHOXYPROPYL)-S-TRIAZINE", "inchikey": "BYWNSSMFBBZKMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33N3O3/c1-19-10-4-7-16-13-17(8-5-11-20-2)15-18(14-16)9-6-12-21-3/h4-15H2,1-3H3", "smiles": "COCCCN1CN(CCCOC)CN(CCCOC)C1"}, {"compound_id": 2322359, "pref_name": "NCX 1000", "inchikey": "RISQVQFWBQSZQE-OBOLPPCUSA-N", "inchi": "InChI=1S/C38H55NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-33-21-25(8-12-32(33)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3/b14-9+/t24-,26+,27-,28-,29+,30+,31+,36+,37+,38-/m1/s1", "smiles": "COc1ccc(/C=C/C(=O)OCCCCO[N+](=O)[O-])cc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3257902, "pref_name": "5ALPHA-DIHYDROTESTOSTERONE", "inchikey": "NVKAWKQGWWIWPM-ABEVXSGRSA-N", "inchi": "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3234926, "pref_name": "3-METHOXYPHENYLHYDRAZINE HYDROCHLORIDE", "inchikey": "GMXFZBZOVZOYNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O.ClH/c1-10-7-4-2-3-6(5-7)9-8;/h2-5,9H,8H2,1H3;1H", "smiles": "Cl.O(C1=CC=CC(=C1)NN)C"}, {"compound_id": 3234958, "pref_name": "ETOFYLLINE CLOFIBRATE", "inchikey": "KYAKGJDISSNVPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3", "smiles": "Cn1c2c(n(CCOC(=O)C(C)(C)Oc3ccc(Cl)cc3)cn2)c(=O)n(C)c1=O"}, {"compound_id": 3435600, "pref_name": "(E)-2-(2-((3-(2,4-DIMETHYLPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "HGUTVQUFWQQXFM-XTCLZLMSSA-N", "inchi": "InChI=1S/C23H26N4O3/c1-15-10-11-18(16(2)12-15)20-13-21(27(4)25-20)30-14-17-8-6-7-9-19(17)22(26-29-5)23(28)24-3/h6-13H,14H2,1-5H3,(H,24,28)/b26-22+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(nn2C)c3ccc(C)cc3C"}, {"compound_id": 3449423, "pref_name": "METHYL 2-(METHOXYIMINO)-2-(2-((2-(PHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)ACETATE", "inchikey": "WYOGSJKQZKTQGQ-VUTHCHCSSA-N", "inchi": "InChI=1S/C22H19F3N4O4/c1-31-20(30)19(29-32-2)16-11-7-6-8-14(16)13-33-18-12-17(22(23,24)25)27-21(28-18)26-15-9-4-3-5-10-15/h3-12H,13H2,1-2H3,(H,26,27,28)/b29-19+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3ccccc3)n2)C(F)(F)F"}, {"compound_id": 3441243, "pref_name": "1-T-BUTYL-3-(ALPHA-HYDROXY-3-NITROBENZYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "GRCFORAIYKTEKC-SEYXRHQNSA-N", "inchi": "InChI=1S/C15H16N2O5/c1-15(2,3)16-8-11(18)12(14(16)20)13(19)9-5-4-6-10(7-9)17(21)22/h4-7,19H,8H2,1-3H3/b13-12-", "smiles": "CC(C)(C)N1CC(=O)\\C(=C(\\O)/c2cccc(c2)[N+](=O)[O-])\\C1=O"}, {"compound_id": 2319891, "pref_name": "ETIOPURPURIN", "inchikey": "RISACXCZQWMDFI-JQNIQGEJSA-N", "inchi": "InChI=1S/C37H44N4O2/c1-10-23-19(6)29-17-33-25(12-3)21(8)34(40-33)26-15-27(36(42)43-14-5)37(13-4)22(9)30(41-35(26)37)18-32-24(11-2)20(7)28(39-32)16-31(23)38-29/h15-18,22,38,40H,10-14H2,1-9H3/b28-16-,29-17-,30-18-,31-16-,32-18-,33-17-,34-26-", "smiles": "CCOC(=O)C1=Cc2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(C)c6CC)c(C)c5CC)C(C)=C4CC)C(C)C13CC"}, {"compound_id": 3225210, "pref_name": "N-ETHYL-N-(2-HYDROXYETHYL)STEARAMIDE", "inchikey": "AMPMLHRGDKAIBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23(4-2)20-21-24/h24H,3-21H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(CC)CCO"}, {"compound_id": 3430927, "pref_name": "PAICHONGDING", "inchikey": "MOTGVPXRLDDMSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O3/c1-3-8-25-15-9-12(2)16(22(23)24)17-20(6-7-21(15)17)11-13-4-5-14(18)19-10-13/h4-5,10,12,15H,3,6-9,11H2,1-2H3", "smiles": "CCCOC1CC(C)C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3202818, "pref_name": "D&C RED NO. 33", "inchikey": "LQJVOKWHGUAUHK-UHFFFAOYSA-L", "inchi": "InChI=1S/C16H13N3O7S2/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10/h1-8,18H,17H2,(H,21,22,23)(H,24,25,26)/b19-15+", "smiles": "[Na+].[Na+].Nc1c2c(cc(c1)S(=O)(=O)[O-])C=C(C(=NNc1ccccc1)C2=O)S(=O)(=O)[O-]"}, {"compound_id": 3248673, "pref_name": "1-PHENYLNONAN-1-ONE", "inchikey": "PFUPABFCHVRLLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O/c1-2-3-4-5-6-10-13-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3", "smiles": "CCCCCCCCC(=O)c1ccccc1"}, {"compound_id": 3244721, "pref_name": "HC YELLOW NO. 9", "inchikey": "AFAJYBYVKUTWJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O3/c1-15-7-2-3-9(12(13)14)8(6-7)11-5-4-10/h2-3,6,11H,4-5,10H2,1H3", "smiles": "Cl.COc1cc(NCCN)c(cc1)[N+](=O)[O-]"}, {"compound_id": 3259653, "pref_name": "ETHYL 1-(P-METHYLBENZYL)CYCLOPROPANECARBOXYLATE", "inchikey": "CMPPICYVULJWRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O2/c1-3-16-13(15)14(8-9-14)10-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3", "smiles": "CCOC(=O)C1(Cc2ccc(C)cc2)CC1"}, {"compound_id": 3451784, "pref_name": "1-(P-BROMOPHENYL)-2-(P-FLUOROPHENYLDIAZO)-4,4,4-TRIFLUOROBUTANE-1,3-DIONE", "inchikey": "ACYNDKAARVCAAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrF4N2O2/c17-10-3-1-9(2-4-10)14(24)13(15(25)16(19,20)21)23-22-12-7-5-11(18)6-8-12/h1-8,13,22-23H", "smiles": "Fc1ccc(NNC(C(=O)c2ccc(Br)cc2)C(=O)C(F)(F)F)cc1"}, {"compound_id": 3447660, "pref_name": "AJUGAMARIN G1", "inchikey": "JTNPKPFJZRMAJE-FKSBINAYSA-N", "inchi": "InChI=1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9,14,20-21,25-27,29H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@@H]1[C@@H](CC[C@]23CO3)OC(=O)\\C(=C\\C)\\C)C4=CC(=O)OC4"}, {"compound_id": 3440436, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(FURAN-2-YL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "HBBJNAIFKNVWMQ-QDIXXUOVSA-N", "inchi": "InChI=1S/C25H22O6/c1-28-17-23(25(27)29-2)22-11-4-3-7-19(22)16-31-21-9-5-8-18(15-21)24(26)13-12-20-10-6-14-30-20/h3-15,17H,16H2,1-2H3/b13-12+,23-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3occc3"}, {"compound_id": 3444415, "pref_name": "2-(2-AMINO-9-(PHENYLSULFONYL)-9H-PURIN-6-YLAMINO)-N-(6-METHOXYBENZO[D]THIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "HFMHCUSRUBDJNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N9O4S3/c1-35-12-7-8-14-15(9-12)37-22(26-14)30-21(36)27-16(32)10-24-18-17-19(29-20(23)28-18)31(11-25-17)38(33,34)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H3,23,24,28,29)(H2,26,27,30,32,36)", "smiles": "COc1ccc2nc(NC(=S)NC(=O)CNc3nc(N)nc4c3ncn4S(=O)(=O)c5ccccc5)sc2c1"}, {"compound_id": 3209462, "pref_name": "3-(4-PYRIDYL)ANILINE", "inchikey": "BDSBSHZVSVKIHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,12H2", "smiles": "Nc1cc(ccc1)c1ccncc1"}, {"compound_id": 3218075, "pref_name": "TRISODIUM 2-[[4-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-7-SULPHONATO-1-NAPHTHYL]AZO]-2,5-DIMETHYLPHENYL]AZO]BENZENE-1,4-DISULPHONATE", "inchikey": "FUGDXAAYCZQYSW-UHFFFAOYSA-K", "inchi": "InChI=1/C27H20Cl2N8O9S3.3Na/c1-13-10-22(36-37-23-12-16(48(41,42)43)4-8-24(23)49(44,45)46)14(2)9-21(13)35-34-20-7-6-19(30-27-32-25(28)31-26(29)33-27)17-5-3-15(11-18(17)20)47(38,39)40;;;/h3-12H,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,30,31,32,33);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=CC(=C(N=NC3=CC=C(NC=4N=C(Cl)N=C(Cl)N4)C=5C=CC(=CC35)S(=O)(=O)[O-])C=C2C)C)=C1)S(=O)(=O)[O-]"}, {"compound_id": 3225834, "pref_name": "2-ACETAMIDO-9-FLUORENONE", "inchikey": "PYGNVSDRIIPHQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO2/c1-9(17)16-10-6-7-12-11-4-2-3-5-13(11)15(18)14(12)8-10/h2-8H,1H3,(H,16,17)", "smiles": "CC(=O)Nc1ccc2c(c1)C(=O)c3ccccc23"}, {"compound_id": 3437099, "pref_name": "2-(N-(4-((2S)-2-ACETAMIDO-3-(5-(1-AMINO-1-OXO-3-PHENYLPROPAN-2-YLAMINO)-5-OXOPENTYLAMINO)-3-OXOPROPYL)-2-ETHYLPHENYL)-1-CARBOXYFORMAMIDO)BENZOIC ACID", "inchikey": "OUSQUOSIODLPFL-CPRJBALCSA-N", "inchi": "InChI=1S/C36H41N5O9/c1-3-25-19-24(16-17-29(25)41(34(46)36(49)50)30-14-8-7-13-26(30)35(47)48)21-28(39-22(2)42)33(45)38-18-10-9-15-31(43)40-27(32(37)44)20-23-11-5-4-6-12-23/h4-8,11-14,16-17,19,27-28H,3,9-10,15,18,20-21H2,1-2H3,(H2,37,44)(H,38,45)(H,39,42)(H,40,43)(H,47,48)(H,49,50)/t27?,28-/m0/s1", "smiles": "CCc1cc(C[C@H](NC(=O)C)C(=O)NCCCCC(=O)NC(Cc2ccccc2)C(=O)N)ccc1N(C(=O)C(=O)O)c3ccccc3C(=O)O"}, {"compound_id": 3239687, "pref_name": "3-(CHLOROMETHYL)BENZONITRILE", "inchikey": "WRXVOTDGLNPNND-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2", "smiles": "ClCc1cccc(c1)C#N"}, {"compound_id": 3439644, "pref_name": "3-ETHYL-9-HYDROXY-4-IMINO-9-MORPHOLIN-4-YL-3,4,6,7,9,9AHEXAHYDRO-1H-PYRIMIDO[5,4-A]PYRROLIZINE-2(5H)-THIONE", "inchikey": "IGPQLCBPFRTQIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N5O2S/c1-2-19-13(16)11-10-4-3-5-20(10)15(21,12(11)17-14(19)23)18-6-8-22-9-7-18/h12,16,21H,2-9H2,1H3,(H,17,23)", "smiles": "CCN1C(=S)NC2C(=C3CCCN3C2(O)N4CCOCC4)C1=N"}, {"compound_id": 3228044, "pref_name": "SALICYLAMIDE, BROMO-", "inchikey": "MRMOPHYFXXZTFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO2/c8-4-1-2-6(10)5(3-4)7(9)11/h1-3,10H,(H2,9,11)", "smiles": "NC(=O)c1cc(Br)ccc1O"}, {"compound_id": 3447299, "pref_name": "FUSAPYRONE", "inchikey": "HEECQDWUNPZALD-ZBNIOBMFSA-N", "inchi": "InChI=1S/C34H54O9/c1-7-8-9-10-11-21(2)14-23(4)16-24(19-35)15-22(3)12-13-28(39)34(5,6)29-18-26(37)30(33(41)43-29)32-31(40)27(38)17-25(20-36)42-32/h12-13,15-16,18,21,24-25,27-28,31-32,35-40H,7-11,14,17,19-20H2,1-6H3/b13-12+,22-15+,23-16-/t21?,24?,25-,27-,28?,31+,32-/m0/s1", "smiles": "CCCCCCC(C)C\\C(=C/C(CO)\\C=C(/C)\\C=C\\C(O)C(C)(C)C1=CC(=C([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)C(=O)O1)O)\\C"}, {"compound_id": 3202362, "pref_name": "A-ETHYL-4-(2-METHYLPROPYL)BENZENEACETYL CHLORIDE", "inchikey": "HVRCVRNPCRTEPH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19ClO/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3", "smiles": "O=C(Cl)C(C1=CC=C(C=C1)CC(C)C)CC"}, {"compound_id": 2322047, "pref_name": "DEXTROAMPHETAMINE ADIPATE", "inchikey": "OFCJKOOVFDGTLY-QRPNPIFTSA-N", "inchi": "InChI=1S/C9H13N.C6H10O4/c1-8(10)7-9-5-3-2-4-6-9;7-5(8)3-1-2-4-6(9)10/h2-6,8H,7,10H2,1H3;1-4H2,(H,7,8)(H,9,10)/t8-;/m0./s1", "smiles": "C[C@H](N)Cc1ccccc1.O=C(O)CCCCC(=O)O"}, {"compound_id": 3260186, "pref_name": "(R)-1-HYDROXY-1-PHENYLACETONE", "inchikey": "ZBFFNPODXBJBPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3", "smiles": "CC(=O)C(O)c1ccccc1"}, {"compound_id": 3448269, "pref_name": "2-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-5-ETHYLTHIO-1,3,4-THIADIAZOLE", "inchikey": "UWJDVGNFWSVSPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN4S2/c1-4-6-7(11)8(15(3)14-6)9-12-13-10(17-9)16-5-2/h4-5H2,1-3H3", "smiles": "CCSc1nnc(s1)c2c(Cl)c(CC)nn2C"}, {"compound_id": 3221633, "pref_name": "4-METHYLBENZOFURAN", "inchikey": "IOOGOHRKXRMUEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6H,1H3", "smiles": "Cc1cccc2c1cco2"}, {"compound_id": 3215660, "pref_name": "2,3-DICHLORO-5,6-DICYANO-P-BENZOQUINONE", "inchikey": "HZNVUJQVZSTENZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13", "smiles": "ClC1=C(Cl)C(=O)C(=C(C#N)C1=O)C#N"}, {"compound_id": 3443576, "pref_name": "6-(3-BUTYL-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE", "inchikey": "XOMPYPWCAZZBOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O/c1-2-3-9-18-22-20-13-23(18)15-10-11-16-17(12-15)24-19(21-16)14-7-5-4-6-8-14/h4-8,10-13H,2-3,9H2,1H3", "smiles": "CCCCc1nncn1c2ccc3nc(oc3c2)c4ccccc4"}, {"compound_id": 2320054, "pref_name": "MMV-390048", "inchikey": "RTJQABCNNLMCJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3O2S/c1-27(25,26)14-5-2-11(3-6-14)13-8-15(17(22)24-10-13)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3,(H2,22,24)", "smiles": "CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1"}, {"compound_id": 3457239, "pref_name": "(S)-ETHYL 2-CINNAMAMIDOPROPANOATE", "inchikey": "GQTHELNVGNQBHO-USKTWTLRSA-N", "inchi": "InChI=1S/C14H17NO3/c1-3-18-14(17)11(2)15-13(16)10-9-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,15,16)/b10-9+/t11-/m0/s1", "smiles": "CCOC(=O)[C@H](C)NC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3217564, "pref_name": "4-(METHYLAMINO)BENZENESULPHONIC ACID", "inchikey": "QRAXZXPSAGQUNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3S/c1-8-6-2-4-7(5-3-6)12(9,10)11/h2-5,8H,1H3,(H,9,10,11)", "smiles": "CNc1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3216012, "pref_name": "(5A,6\u00df)-4,5-EPOXY-3,6-DIMETHOXY-17-METHYLMORPHINAN", "inchikey": "RVJQWONQPCTLDL-MKUCUKIISA-N", "inchi": "InChI=1/C19H25NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4,6,12-13,15,18H,5,7-10H2,1-3H3", "smiles": "O(C1=CC=C2C3=C1OC4C(OC)CCC5C(N(C)CCC345)C2)C"}, {"compound_id": 3201625, "pref_name": "PENTASODIUM 4-AMINO-3-[[5-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-2-SULPHONATOPHENYL]AZO]-6-[(2,5-DISULPHONATOPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "WWJXUTBQUHLEPS-UHFFFAOYSA-I", "inchi": "InChI=1/C26H17ClF2N8O16S5.5Na/c27-19-24(28)32-26(29)33-25(19)31-10-1-3-14(55(42,43)44)12(7-10)34-36-21-16(57(48,49)50)5-9-6-17(58(51,52)53)22(23(38)18(9)20(21)30)37-35-13-8-11(54(39,40)41)2-4-15(13)56(45,46)47;;;;;/h1-8,38H,30H2,(H,31,32,33)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC(=CC=C4S(=O)(=O)[O-])NC=5N=C(F)N=C(F)C5Cl)C3N)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-]"}, {"compound_id": 3207226, "pref_name": "ETHANOL, 2,2-IMINOBIS-, N-[3-(BRANCHED DECYLOXY)PROPYL] DERIVS., N-OXIDES", "inchikey": "LWRSNBZRBQURHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37NO4/c1-2-3-4-5-6-7-8-9-16-22-17-10-11-18(21,12-14-19)13-15-20/h19-20H,2-17H2,1H3", "smiles": "CCCCCCCCCCOCCC[N+]([O-])(CCO)CCO"}, {"compound_id": 3222452, "pref_name": "4-[(5-CYANO-1-ETHYL-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-3-PYRIDYL)AZO]BENZENE-1,3-DISULPHONIC ACID", "inchikey": "GUSVOAPXYDAHPH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N4O8S2/c1-3-19-14(20)10(7-16)8(2)13(15(19)21)18-17-11-5-4-9(28(22,23)24)6-12(11)29(25,26)27/h4-6,21H,3H2,1-2H3,(H,22,23,24)(H,25,26,27)", "smiles": "N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C1C)CC"}, {"compound_id": 3447824, "pref_name": "2-(4-BROMOPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-3-(TRIMETHYLSILYL)PROPAN-2-OL", "inchikey": "HNUMVIMHNDQGOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20BrN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3", "smiles": "C[Si](C)(C)CC(O)(Cn1cncn1)c2ccc(Br)cc2"}, {"compound_id": 3250317, "pref_name": "AMANIN", "inchikey": "OFILNAORONITPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H53N9O14S/c1-5-16(2)31-36(59)41-12-28(52)42-26-15-63(62)38-22(21-7-6-19(50)8-23(21)45-38)10-24(33(56)40-13-29(53)46-31)43-37(60)32(17(3)18(4)49)47-35(58)27-9-20(51)14-48(27)39(61)25(11-30(54)55)44-34(26)57/h6-8,16-18,20,24-27,31-32,45,49-51H,5,9-15H2,1-4H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)", "smiles": "CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(O)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(C)O)C(=O)N2"}, {"compound_id": 3456727, "pref_name": "2,2,2-TRIFLUOROETHYL 4-(3-(2,6-DIFLUOROBENZOYL)UREIDO)-BENZENESULFONATE", "inchikey": "VPIBBKXELIGYGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F5N2O5S/c17-11-2-1-3-12(18)13(11)14(24)23-15(25)22-9-4-6-10(7-5-9)29(26,27)28-8-16(19,20)21/h1-7H,8H2,(H2,22,23,24,25)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)OCC(F)(F)F"}, {"compound_id": 3235254, "pref_name": "DI(2-METHOXYETHYL) PHTHALATE", "inchikey": "HSUIVCLOAAJSRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3", "smiles": "COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC"}, {"compound_id": 3235515, "pref_name": "BUTANENITRILE, 4,4-DIMETHOXY-", "inchikey": "XJHNCGVHPLDMRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c1-8-6(9-2)4-3-5-7/h6H,3-4H2,1-2H3", "smiles": "COC(CCC#N)OC"}, {"compound_id": 3453031, "pref_name": "3-CARBOXAMIDO-4-OXO-2-PYRROLIDINO-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE", "inchikey": "LUNDSXFMZFCTCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2S/c16-12(20)11-13(18-7-3-4-8-18)17-15-19(14(11)21)9-5-1-2-6-10(9)22-15/h1-2,5-6H,3-4,7-8H2,(H2,16,20)", "smiles": "NC(=O)C1=C(N=C2Sc3ccccc3N2C1=O)N4CCCC4"}, {"compound_id": 3427347, "pref_name": "2-(1-HYDROXYETHYL)-4H,9H-NAPHTHO[2,3-B]FURAN-4,9-DOINE ", "inchikey": "SAXKEWRSGLPYPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-7,15H,1H3", "smiles": "CC(O)c1oc2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 3217999, "pref_name": "ETHYL (R)-2,3-DIHYDRO-3-(1-PHENYLETHYL)-2-THIOXO-1H-IMIDAZOLE-4-CARBOXYLATE", "inchikey": "URUAOABMVSHWSB-SNVBAGLBSA-N", "inchi": "InChI=1/C14H16N2O2S/c1-3-18-13(17)12-9-15-14(19)16(12)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,15,19)", "smiles": "O=C(OCC)C1=CNC(=S)N1C(C=2C=CC=CC2)C"}, {"compound_id": 3261178, "pref_name": "DODECANE", "inchikey": "SNRUBQQJIBEYMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCCCCCCC"}, {"compound_id": 3252036, "pref_name": "4-NITROPHENYL 3-PHENYL-N-[(PHENYLMETHOXY)CARBONYL]-L-ALANINATE", "inchikey": "TVENQUPLPBPLGU-NRFANRHFSA-N", "inchi": "InChI=1/C23H20N2O6/c26-22(31-20-13-11-19(12-14-20)25(28)29)21(15-17-7-3-1-4-8-17)24-23(27)30-16-18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,24,27)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])CC=3C=CC=CC3"}, {"compound_id": 3217274, "pref_name": "DIDEHYDROFALCARINOL", "inchikey": "ADKVNLJOJPLERM-GMBPKHMRSA-N", "inchi": "InChI=1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,8-11,17-18H,1-2,5-7,12H2/b9-8-,11-10-/t17-/m1/s1", "smiles": "C=CCCC/C=CC=C/CC#CC#C[C@@H](C=C)O"}, {"compound_id": 3443911, "pref_name": "4-METHYL-8,9-DIHYDRO-6H-BENZO[H]CHROMENO[4,3-B]QUINOLIN-6-ONE", "inchikey": "YIPZRMFCWJMRCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO2/c1-12-5-4-8-16-19-17(21(23)24-20(12)16)11-14-10-9-13-6-2-3-7-15(13)18(14)22-19/h2-8,11H,9-10H2,1H3", "smiles": "Cc1cccc2c1OC(=O)c3cc4CCc5ccccc5c4nc23"}, {"compound_id": 3247156, "pref_name": "4-CYCLOHEXENE-1,3-DIONE, 6-\u00df-D-GLUCOPYRANOSYL-2-[[3-\u00df-D-GLUCOPYRANOSYL-2,3,4-TRIHYDROXY-5-[3-(4-HYDROXYPHENYL)-1-OXO-2-PROPENYL]-6-OXO-1,4-CYCLOHEXADIEN-1-YL]METHYLENE]-5,6-DIHYDROXY-4-[3-(4-HYDROXYPHENYL)-1-OXO-2-PROPENYL]-", "inchikey": "WLYGSPLCNKYESI-AEWOKOSBSA-N", "inchi": "InChI=1/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2", "smiles": "O=C(C=CC1=CC=C(O)C=C1)C=2C(=O)C(=CC=3C(=O)C(C(=O)C=CC4=CC=C(O)C=C4)=C(O)C(O)(C3O)C5OC(CO)C(O)C(O)C5O)C(=O)C(O)(C2O)C6OC(CO)C(O)C(O)C6O"}, {"compound_id": 3228608, "pref_name": "5-METHYL-3-PHENYL-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "XGPFPXALZVOKRI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10N2OS/c1-7-9(13)12(10(14)11-7)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14)", "smiles": "O=C1N(C=2C=CC=CC2)C(=S)NC1C"}, {"compound_id": 3205772, "pref_name": "ALLYL 3-CHLORO-2,2,3,3-TETRAFLUOROPROPIONATE", "inchikey": "LLPBXFSEYUYFDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClF4O2/c1-2-3-13-4(12)5(8,9)6(7,10)11/h2H,1,3H2", "smiles": "FC(F)(Cl)C(F)(F)C(=O)OCC=C"}, {"compound_id": 3252762, "pref_name": "N,N'-(VINYLSILYLENE)BIS(N-METHYLACETAMIDE)", "inchikey": "YPZUHVDXMKXYNT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16N2O2Si/c1-6-13(9(4)7(2)11)10(5)8(3)12/h6,13H,1H2,2-5H3", "smiles": "O=C(N(C)[SiH](C=C)N(C(=O)C)C)C"}, {"compound_id": 3429189, "pref_name": "2-METHYL-5-NITRO-1-[2-(PHENYL-THIOPHEN-2-YL-METHOXY)-ETHYL]-1H-IMIDAZOLE ", "inchikey": "JRQQNOLNICYJLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3S/c1-13-18-12-16(20(21)22)19(13)9-10-23-17(15-8-5-11-24-15)14-6-3-2-4-7-14/h2-8,11-12,17H,9-10H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CCOC(c2ccccc2)c3cccs3"}, {"compound_id": 3427701, "pref_name": "5-BUTYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2-P-TOLYL-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "CNWVGLWMJZIYMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N7O/c1-3-4-9-25-30-34(22-16-10-19(2)11-17-22)27(35)33(25)18-20-12-14-21(15-13-20)23-7-5-6-8-24(23)26-28-31-32-29-26/h5-8,10-17H,3-4,9,18H2,1-2H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(C)cc5"}, {"compound_id": 3259526, "pref_name": "N-METHYLPYRROLIDINE", "inchikey": "AVFZOVWCLRSYKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3", "smiles": "CN1CCCC1"}, {"compound_id": 3447437, "pref_name": "3-(4-CHLORO-2-FLUORO-5-PROPARGYLOXYPHENYL)-5-ISOPROPYLIDENE-1,3-OXAZOLIDINE-2,4-DIONE", "inchikey": "XQHCZFCURFLDAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClFNO4/c1-4-5-21-12-7-11(10(17)6-9(12)16)18-14(19)13(8(2)3)22-15(18)20/h1,6-7H,5H2,2-3H3", "smiles": "CC(=C1OC(=O)N(C1=O)c2cc(OCC#C)c(Cl)cc2F)C"}, {"compound_id": 3258037, "pref_name": "SODIUM 4-[(4-AMINO-9,10-DIHYDRO-3-HYDROXY-9,10-DIOXO-1-ANTHRYL)AMINO]TOLUENE-3-SULPHONATE", "inchikey": "YGJIKHLXGNXSOL-UHFFFAOYSA-M", "inchi": "InChI=1/C21H16N2O6S.Na/c1-10-6-7-13(16(8-10)30(27,28)29)23-14-9-15(24)19(22)18-17(14)20(25)11-4-2-3-5-12(11)21(18)26;/h2-9,23-24H,22H2,1H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC(O)=C(N)C13)NC4=CC=C(C=C4S(=O)(=O)[O-])C"}, {"compound_id": 3249229, "pref_name": "NSC 127755", "inchikey": "MQTIONOODXSMIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24Cl2FN5O2S/c1-21(2)28-19(25)27-20(26)29(21)15-9-7-13(17(22)11-15)5-3-4-6-14-8-10-16(12-18(14)23)32(24,30)31/h7-12H,3-6H2,1-2H3,(H4,25,26,27,28)", "smiles": "CC[S](O)(=O)=O.CC1(C)N=C(N)N=C(N)N1c2ccc(CCCCc3ccc(cc3Cl)[S](F)(=O)=O)c(Cl)c2"}, {"compound_id": 3434302, "pref_name": "(E/Z)-13-(2-(4-CHLOROPHENOXY)PROPANOYLOXYIMINO)-16-METHYLOXACYCLOHEXADECAN-2-ONE", "inchikey": "JJGOHQRRWDORFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36ClNO5/c1-19-13-16-22(11-9-7-5-3-4-6-8-10-12-24(28)30-19)27-32-25(29)20(2)31-23-17-14-21(26)15-18-23/h14-15,17-20H,3-13,16H2,1-2H3", "smiles": "CC(Oc1ccc(Cl)cc1)C(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OC(C)CC2"}, {"compound_id": 3226891, "pref_name": "ETHANOL, 2,2',2''-NITRILOTRIS-, SULFATE (2:1) (SALT)", "inchikey": "XACBQCGRSIIEQP-UHFFFAOYSA-N", "inchi": "InChI=1S/2C6H15NO3.H2O4S/c2*8-4-1-7(2-5-9)3-6-10;1-5(2,3)4/h2*8-10H,1-6H2;(H2,1,2,3,4)", "smiles": "[O-]S([O-])(=O)=O.OCC[NH+](CCO)CCO.OCC[NH+](CCO)CCO"}, {"compound_id": 3194443, "pref_name": "2-[(4H-1,3-BENZODIOXIN-6-YLMETHYLHYDRAZONO)METHYL]-1,3,3-TRIMETHYL-3H-INDOLIUM METHYL SULPHATE", "inchikey": "AUFGNIVTCFUDPJ-UHFFFAOYSA-M", "inchi": "InChI=1/C21H24N3O2.CH4O4S/c1-21(2)17-7-5-6-8-18(17)23(3)20(21)12-22-24(4)16-9-10-19-15(11-16)13-25-14-26-19;1-5-6(2,3)4/h5-12H,13-14H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=S(=O)([O-])OC.N(=CC1=[N+](C=2C=CC=CC2C1(C)C)C)N(C3=CC=C4OCOCC4=C3)C"}, {"compound_id": 3243235, "pref_name": "NOGALAMYCIN", "inchikey": "KGTDRFCXGRULNK-JYOBTZKQSA-N", "inchi": "InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14-,19-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1", "smiles": "C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c5c(c(cc6c5O[C@H]7[C@H]([C@@H]([C@H]([C@@]6(O7)C)O)N(C)C)O)O)C4=O)O)C(=O)OC)(C)O)OC)(C)OC)OC"}, {"compound_id": 3251635, "pref_name": "BENZENESELENIC ANHYDRIDE", "inchikey": "FHPZOWOEILXXBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3Se2/c13-16(11-7-3-1-4-8-11)15-17(14)12-9-5-2-6-10-12/h1-10H", "smiles": "O=[Se](O[Se](=O)C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3427303, "pref_name": "(2R,3R,4S,5R)-2-[6-(4-TERT-BUTYL-BENZYLSULFANYL)-PURIN-9-YL]-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL ", "inchikey": "DENVWHYRDWTMQL-WVSUBDOOSA-N", "inchi": "InChI=1S/C21H26N4O4S/c1-21(2,3)13-6-4-12(5-7-13)9-30-19-15-18(22-10-23-19)25(11-24-15)20-17(28)16(27)14(8-26)29-20/h4-7,10-11,14,16-17,20,26-28H,8-9H2,1-3H3/t14-,16-,17-,20-/m1/s1", "smiles": "CC(C)(C)c1ccc(CSc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1"}, {"compound_id": 3259680, "pref_name": "5-PHENYL-1H-TETRAZOLE, CALCIUM SALT", "inchikey": "LIQUIQYZHDBODX-UHFFFAOYSA-N", "inchi": "InChI=1/2C7H5N4.Ca/c2*1-2-4-6(5-3-1)7-8-10-11-9-7;/h2*1-5H;/q2*-1;+2/rC14H10CaN8/c1-3-7-11(8-4-1)13-16-18-20-22(13)15-23-14(17-19-21-23)12-9-5-2-6-10-12/h1-10H", "smiles": "[Ca](n1nnnc1c2ccccc2)n3nnnc3c4ccccc4"}, {"compound_id": 3205905, "pref_name": "O-DESMETHYLANGOLENSIN", "inchikey": "JDJPNKPFDDUBFV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3", "smiles": "CC(C(=O)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1"}, {"compound_id": 3213075, "pref_name": "2,4,6-TRIISOBUTYL-1,3,5-DITHIAZINANE", "inchikey": "RQGPQWUKHADVPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H31NS2/c1-10(2)7-13-16-14(8-11(3)4)18-15(17-13)9-12(5)6/h10-16H,7-9H2,1-6H3", "smiles": "CC(C)CC1NC(CC(C)C)SC(CC(C)C)S1"}, {"compound_id": 3260129, "pref_name": "1,1-DIMETHYL-5-METHYLENEHEPTYL ISOBUTYRATE", "inchikey": "TVEVQXMPYUHNIH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-7-12(4)9-8-10-14(5,6)16-13(15)11(2)3/h11H,4,7-10H2,1-3,5-6H3", "smiles": "O=C(OC(C)(C)CCCC(=C)CC)C(C)C"}, {"compound_id": 2322303, "pref_name": "NARONAPRIDE", "inchikey": "VGDDOIZXGFJDRC-VJTSUQJLSA-N", "inchi": "InChI=1S/C27H41ClN4O5/c1-35-23-15-21(29)20(28)14-19(23)27(34)30-22-9-13-31(17-25(22)36-2)10-5-3-4-6-26(33)37-24-16-32-11-7-18(24)8-12-32/h14-15,18,22,24-25H,3-13,16-17,29H2,1-2H3,(H,30,34)/t22-,24+,25+/m1/s1", "smiles": "COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)C[C@@H]1OC"}, {"compound_id": 3246245, "pref_name": "PHENOL, 2,2'-(1,2-ETHANEDIYLIDENEDINITRILO)BIS-", "inchikey": "FZKAPSZEPRQQGK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12N2O2/c17-13-7-3-1-5-11(13)15-9-10-16-12-6-2-4-8-14(12)18/h1-10,17-18H", "smiles": "OC=1C=CC=CC1N=CC=NC=2C=CC=CC2O"}, {"compound_id": 2318760, "pref_name": "NGX-267", "inchikey": "PHOZOHFUXHPOCK-QMMMGPOBSA-N", "inchi": "InChI=1S/C10H18N2OS/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10/h8H,3-7H2,1-2H3,(H,11,13)/t8-/m0/s1", "smiles": "CC[C@@H]1SC2(CCN(C)CC2)NC1=O"}, {"compound_id": 3429902, "pref_name": "2-(2-(4-(BENZYLOXY)BENZYLOXY)-5-BROMOBENZYLIDENE)HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "DFOUHRPBSZIALE-LGJNPRDNSA-N", "inchi": "InChI=1S/C22H21BrN4O2/c23-19-8-11-21(18(12-19)13-26-27-22(24)25)29-15-17-6-9-20(10-7-17)28-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H4,24,25,27)/b26-13+", "smiles": "NC(=N)N\\N=C\\c1cc(Br)ccc1OCc2ccc(OCc3ccccc3)cc2"}, {"compound_id": 3442700, "pref_name": "(S)-N-(2-(3,4-DICHLOROPHENYL)-4-(2'-OXO-2',3'-DIHYDRO-1'H-SPIRO[PIPERIDINE-4,4'-QUINOLINE]-1-YL)BUTYL)-N-METHYL-3-NITROBENZENESULFONAMIDE", "inchikey": "JDOXYNLZNOJTOI-JOCHJYFZSA-N", "inchi": "InChI=1S/C30H32Cl2N4O5S/c1-34(42(40,41)24-6-4-5-23(18-24)36(38)39)20-22(21-9-10-26(31)27(32)17-21)11-14-35-15-12-30(13-16-35)19-29(37)33-28-8-3-2-7-25(28)30/h2-10,17-18,22H,11-16,19-20H2,1H3,(H,33,37)/t22-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CC(=O)Nc3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5cccc(c5)[N+](=O)[O-]"}, {"compound_id": 3194638, "pref_name": "5-(FLUOROMETHYL)-2-FURALDEHYDE", "inchikey": "NWOKZDMHAXVEJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5FO2/c7-3-5-1-2-6(4-8)9-5/h1-2,4H,3H2", "smiles": "O=CC=1OC(=CC1)CF"}, {"compound_id": 3445874, "pref_name": "2-PHENYL-7-(PYRIDIN-4-YLAMINO)QUINOLINE-4-CARBOXYLIC ACID", "inchikey": "DGCYLAFWNROFDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O2/c25-21(26)18-13-19(14-4-2-1-3-5-14)24-20-12-16(6-7-17(18)20)23-15-8-10-22-11-9-15/h1-13H,(H,22,23)(H,25,26)", "smiles": "OC(=O)c1cc(nc2cc(Nc3ccncc3)ccc12)c4ccccc4"}, {"compound_id": 2321438, "pref_name": "LEVOMEPROMAZINE MALEATE", "inchikey": "IFLZPECPTYCEBR-VIEYUMQNSA-N", "inchi": "InChI=1S/C19H24N2OS.C4H4O4/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;5-3(6)1-2-4(7)8/h5-11,14H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m1./s1", "smiles": "COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3243631, "pref_name": "3-AZIDOSULFONYLBENZOIC ACID", "inchikey": "GZNPNQZOGITHGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O4S/c8-9-10-15(13,14)6-3-1-2-5(4-6)7(11)12/h1-4H,(H,11,12)", "smiles": "OC(=O)c1cccc(c1)S(=O)(=O)N=[N+]=[N-]"}, {"compound_id": 3233840, "pref_name": "M-TERPHENYL-2'-OL", "inchikey": "ATGFTMUSEPZNJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h1-13,19H", "smiles": "Oc1c(cccc1-c1ccccc1)-c1ccccc1"}, {"compound_id": 3207266, "pref_name": "PSA", "inchikey": "BLNUCTBWNWYMSQ-UHFFFAOYSA-N", "smiles": "COC1=C(C(=CC=N1)C(F)(F)F)S(=O)(=O)O"}, {"compound_id": 3213654, "pref_name": "N-(3-NITROPHENYL)ANTHRANILIC ACID", "inchikey": "NBJRFLIUYUFOIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O4/c16-13(17)11-6-1-2-7-12(11)14-9-4-3-5-10(8-9)15(18)19/h1-8,14H,(H,16,17)", "smiles": "OC(=O)c1ccccc1Nc2cccc(c2)[N+]([O-])=O"}, {"compound_id": 3218083, "pref_name": "3-(P-HYDROXYPHENYL)PROPIONONITRILE", "inchikey": "KDMJGLYRWRHKJS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9NO/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,11H,1-2H2", "smiles": "N#CCCC1=CC=C(O)C=C1"}, {"compound_id": 3202263, "pref_name": "1-(2-CYCLOHEXYLIDENEETHYL)PYRROLIDINE-2-METHYLAMINE", "inchikey": "MSYSPAAWCBIWRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2/c1-2-5-12(6-3-1)8-10-14-11-13-7-4-9-15-13/h8,13-15H,1-7,9-11H2", "smiles": "[CH2]1CC[C](CC1)=[CH]CNCC2CCCN2"}, {"compound_id": 3262306, "pref_name": "DIBUTYLCHLOROALUMINIUM", "inchikey": "VJRUISVXILMZSL-UHFFFAOYSA-M", "inchi": "InChI=1/2C4H9.Al.ClH/c2*1-3-4-2;;/h2*1,3-4H2,2H3;;1H/q;;+1;/p-1/rC8H18AlCl/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCC[Al](Cl)CCCC"}, {"compound_id": 3239611, "pref_name": "9H-CARBAZOLE, 9-METHYL-", "inchikey": "SDFLTYHTFPTIGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2-9H,1H3", "smiles": "Cn1c2c(cccc2)c2c1cccc2"}, {"compound_id": 3438641, "pref_name": "3-((5-(PHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)METHYL)-1,2,3-BENZOTRIAZIN-4(3H)-ONE", "inchikey": "RCIYBCLAQHPAGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N6OS/c23-15-12-8-4-5-9-13(12)18-21-22(15)10-14-19-20-16(24-14)17-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,20)", "smiles": "O=C1N(Cc2nnc(Nc3ccccc3)s2)N=Nc4ccccc14"}, {"compound_id": 3206912, "pref_name": "[ADMADDA5]MC\u2010RHAR", "inchikey": "AJYXDJVURKMIBH-DBOZVMTDSA-N", "inchi": 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ACID, 2-HYDROXY-, [(2-HYDROXYPHENYL)METHYLENE]HYDRAZIDE", "inchikey": "OMCYEZUIYGPHDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12N2O3/c17-12-7-3-1-5-10(12)9-15-16-14(19)11-6-2-4-8-13(11)18/h1-9,17-18H,(H,16,19)", "smiles": "O=C(NN=CC=1C=CC=CC1O)C=2C=CC=CC2O"}, {"compound_id": 3242557, "pref_name": "BEHENYL ERUCATE", "inchikey": "MQSDOCWFPKXZGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H86O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-43H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3228038, "pref_name": "MALEOHYDRAZIDE", "inchikey": "SNVRDQORMVVQBI-UPHRSURJSA-N", "inchi": "InChI=1/C4H8N4O2/c5-7-3(9)1-2-4(10)8-6/h1-2H,5-6H2,(H,7,9)(H,8,10)", "smiles": "O=C(C=CC(=O)NN)NN"}, {"compound_id": 3428594, "pref_name": "2-(4-HYDROXYBENZYL)-2-(4-HYDROXYPHENYL)MALONONITRILE ", "inchikey": "DAHWEHBLTYHQCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O2/c17-10-16(11-18,13-3-7-15(20)8-4-13)9-12-1-5-14(19)6-2-12/h1-8,19-20H,9H2", "smiles": "Oc1ccc(CC(C#N)(C#N)c2ccc(O)cc2)cc1"}, {"compound_id": 3456423, "pref_name": "1,1,1-TRIFLUORO-3-(4-METHYLBENZYLTHIO)PROPAN-2-ONE", "inchikey": "XCLDPMCZRDLOCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3OS/c1-8-2-4-9(5-3-8)6-16-7-10(15)11(12,13)14/h2-5H,6-7H2,1H3", "smiles": "Cc1ccc(CSCC(=O)C(F)(F)F)cc1"}, {"compound_id": 3202388, "pref_name": "4,4'-(OXYDIETHYLENE)BIS(MORPHOLINE)", "inchikey": "ZMSQJSMSLXVTKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24N2O3/c1-7-15-8-2-13(1)5-11-17-12-6-14-3-9-16-10-4-14/h1-12H2", "smiles": "C(CN1CCOCC1)OCCN1CCOCC1"}, {"compound_id": 3224919, "pref_name": "PYRITHIOBAC", "inchikey": "QEGVVEOAVNHRAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)O)OC"}, {"compound_id": 3456639, "pref_name": "(Z)-2-(CIS-1,2,3,6-TETRAHYDROPHTHALIMIDO)-2-BUTENOIC ACID", "inchikey": "SEXZEPKPKXZKJS-CCERLFKGSA-N", "inchi": "InChI=1S/C12H13NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h2-4,7-8H,5-6H2,1H3,(H,16,17)/b9-2-/t7-,8+", "smiles": "C\\C=C(/N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)\\C(=O)O"}, {"compound_id": 3448669, "pref_name": "S-PYRIDIN-2-YLMETHYL-O,O'-DIETHYL PHOSPHOROTHIOATE", "inchikey": "WERMETBCUODLSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16NO3PS/c1-3-13-15(12,14-4-2)16-9-10-7-5-6-8-11-10/h5-8H,3-4,9H2,1-2H3", "smiles": "CCOP(=O)(OCC)SCc1ccccn1"}, {"compound_id": 3252134, "pref_name": "9-OCTADECEN-1-AMINE, HYDROFLUORIDE", "inchikey": "QGLWBTPVKHMVHM-MDZDMXLPSA-N", "inchi": "InChI=1S/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/b10-9+", "smiles": "CCCCCCCCC=CCCCCCCCCN"}, {"compound_id": 3428866, "pref_name": "7-(METHYL-HYDRAZONOMETHYL)-CHROMEN-2-ONE ", "inchikey": "LBSSHNOXWXWXRS-NTUHNPAUSA-N", "inchi": "InChI=1S/C11H10N2O2/c1-12-13-7-8-2-3-9-4-5-11(14)15-10(9)6-8/h2-7,12H,1H3/b13-7+", "smiles": "CN\\N=C\\c1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3437785, "pref_name": "7-CHLORO-3-METHYL-2-[4-(2-HYDROXYETHYL)-1-PIPERAZINYLCARBONYL]-4H-1,4-BENZOTHIAZINE", "inchikey": "QJIXREXQJCGLET-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3O2S/c1-11-15(23-14-10-12(17)2-3-13(14)18-11)16(22)20-6-4-19(5-7-20)8-9-21/h2-3,10,18,21H,4-9H2,1H3", "smiles": "CC1=C(Sc2cc(Cl)ccc2N1)C(=O)N3CCN(CCO)CC3"}, {"compound_id": 3213864, "pref_name": "ANTIMONY POTASSIUM TARTRATE ANHYDROUS", "inchikey": "JFVMOLRNQCNLCH-UHFFFAOYSA-J", "inchi": "InChI=1S/2C4H4O6.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;/h2*1-2H,(H,7,8)(H,9,10);;/q2*-2;2*+3/p-4", "smiles": "[K+].[K+].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O"}, {"compound_id": 3243556, "pref_name": "PENT-2-YNE", "inchikey": "NKTDTMONXHODTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8/c1-3-5-4-2/h3H2,1-2H3", "smiles": "CCC#CC"}, {"compound_id": 3202231, "pref_name": "2,3-DIHYDRO-2,5-DIMETHYL-1,4-DITHIIN 1,1,4,4-TETRAOXIDE", "inchikey": "WICDRHMSCYGNQI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O4S2/c1-5-3-12(9,10)6(2)4-11(5,7)8/h3,6H,4H2,1-2H3", "smiles": "O=S1(=O)C=C(C)S(=O)(=O)CC1C"}, {"compound_id": 3204682, "pref_name": "TECLOTHIAZIDE", "inchikey": "GUTZRTRUIMWMJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7Cl4N3O4S2/c9-3-1-4-6(2-5(3)20(13,16)17)21(18,19)15-7(14-4)8(10,11)12/h1-2,7,14-15H,(H2,13,16,17)", "smiles": "O=S(=O)(N)C=1C=C2C(=CC1Cl)NC(NS2(=O)=O)C(Cl)(Cl)Cl"}, {"compound_id": 3209175, "pref_name": "2-[2-[[5,6-DIMETHOXY-3-(4-SULPHONATOBUTYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-3-ETHYL-5,6-DIMETHYLBENZOTHIAZOLIUM", "inchikey": "OYZPNSGLVBKWLO-UHFFFAOYSA-N", "inchi": "InChI=1/C29H36N2O5S3/c1-7-21(15-28-30(8-2)22-13-19(3)20(4)14-26(22)37-28)16-29-31(11-9-10-12-39(32,33)34)23-17-24(35-5)25(36-6)18-27(23)38-29/h13-18H,7-12H2,1-6H3", "smiles": "O=S(=O)([O-])CCCCN1C(SC2=CC(OC)=C(OC)C=C21)=CC(=CC=3SC=4C=C(C(=CC4[N+]3CC)C)C)CC"}, {"compound_id": 3206873, "pref_name": "2-(3-OXAZOLIDINYL)ETHYL METHACRYLATE", "inchikey": "FGERRMPOTZKDOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO3/c1-8(2)9(11)13-6-4-10-3-5-12-7-10/h1,3-7H2,2H3", "smiles": "CC(=C)C(=O)OCCN1CCOC1"}, {"compound_id": 3235614, "pref_name": "3,5-DICHLORO-4-ETHYL-2-HYDROXYANILINE", "inchikey": "QMRQXLFENCRBNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Cl2NO/c1-2-4-5(9)3-6(11)8(12)7(4)10/h3,12H,2,11H2,1H3", "smiles": "CCc1c(Cl)cc(N)c(O)c1Cl"}, {"compound_id": 3252728, "pref_name": "BIS(PENTACOSAFLUORODODECYL)PHOSPHINIC ACID", "inchikey": "GSPDBXPMTTYLFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24HF50O2P/c25-1(26,5(33,34)9(41,42)13(49,50)17(57,58)21(65,66)67)3(29,30)7(37,38)11(45,46)15(53,54)19(61,62)23(71,72)77(75,76)24(73,74)20(63,64)16(55,56)12(47,48)8(39,40)4(31,32)2(27,28)6(35,36)10(43,44)14(51,52)18(59,60)22(68,69)70/h(H,75,76)", "smiles": "OP(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2127110, "pref_name": "KX2-361", "inchikey": "CMKKPJNMYLOUCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24FN3O2/c25-21-3-1-2-18(14-21)16-27-24(29)15-22-7-4-20(17-26-22)19-5-8-23(9-6-19)28-10-12-30-13-11-28/h1-9,14,17H,10-13,15-16H2,(H,27,29)", "smiles": "O=C(Cc1ccc(-c2ccc(N3CCOCC3)cc2)cn1)NCc1cccc(F)c1"}, {"compound_id": 3199551, "pref_name": "ETHANOL, 2,2'-[[3-METHYL-4-[(4-NITROPHENYL)AZO]PHENYL]IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "OKNNQIQDIHROSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O6/c1-15-14-20(24(10-12-30-16(2)26)11-13-31-17(3)27)8-9-21(15)23-22-18-4-6-19(7-5-18)25(28)29/h4-9,14H,10-13H2,1-3H3/b23-22+", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3195017, "pref_name": "ALLYLGLUCOSINOLATES", "inchikey": "PHZOWSSBXJXFOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)", "smiles": "C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]"}, {"compound_id": 3440546, "pref_name": "ETHYL 4-PYRIDYLKETONE", "inchikey": "AFHFHXVRHACYSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-2-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3", "smiles": "CCC(=O)c1ccncc1"}, {"compound_id": 3459103, "pref_name": "2-ETHOXY-3-(1-METHYL-1H-IMIDAZOL-2-YLTHIO)NAPHTHALENE-1,4-DIONE", "inchikey": "HZUTUDUKNQGYNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O3S/c1-3-21-14-12(19)10-6-4-5-7-11(10)13(20)15(14)22-16-17-8-9-18(16)2/h4-9H,3H2,1-2H3", "smiles": "CCOC1=C(Sc2nccn2C)C(=O)c3ccccc3C1=O"}, {"compound_id": 3213513, "pref_name": "[(ISOPENTYLOXY)METHYL]OXIRANE", "inchikey": "YGOZVDCPBOZJMK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-7(2)3-4-9-5-8-6-10-8/h7-8H,3-6H2,1-2H3", "smiles": "O(CCC(C)C)CC1OC1"}, {"compound_id": 3193499, "pref_name": "ACETAMIDE, N-[3-[(2-CYANOETHYL)METHYLAMINO]-4-METHOXYPHENYL]-", "inchikey": "YQSUXMCLIUGHKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O2/c1-10(17)15-11-5-6-13(18-3)12(9-11)16(2)8-4-7-14/h5-6,9H,4,8H2,1-3H3,(H,15,17)", "smiles": "COc1ccc(NC(=O)C)cc1N(C)CCC#N"}, {"compound_id": 3430254, "pref_name": "PIPERONAL", "inchikey": "SATCULPHIDQDRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2", "smiles": "O=Cc1ccc2OCOc2c1"}, {"compound_id": 3227446, "pref_name": "TRISODIUM 4,5-DIHYDRO-5-OXO-4-[[4-[[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "IRHIDTCUFKGJPA-UHFFFAOYSA-K", "inchi": "InChI=1/C25H21N5O13S3.3Na/c31-23(26-17-2-1-3-20(14-17)44(35,36)13-12-43-46(40,41)42)15-4-6-16(7-5-15)27-28-21-22(25(33)34)29-30(24(21)32)18-8-10-19(11-9-18)45(37,38)39;;;/h1-11,14,21H,12-13H2,(H,26,31)(H,33,34)(H,37,38,39)(H,40,41,42);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)S(=O)(=O)CCOS(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-]"}, {"compound_id": 3433972, "pref_name": "4-(DIETHOXYPHOSPHOROTHIOYLOXY)-N'-(2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZONIC(O,O-DIETHYL PHOSPHOROTHIOIC)ANHYDRIDE", "inchikey": "KINVLVNSJMZAAW-RWEWTDSWSA-N", "inchi": "InChI=1S/C23H29N3O7P2S2/c1-5-28-34(36,29-6-2)32-18-15-13-17(14-16-18)23(33-35(37,30-7-3)31-8-4)26-25-21-19-11-9-10-12-20(19)24-22(21)27/h9-16H,5-8H2,1-4H3,(H,24,25,27)/b26-23-", "smiles": "CCOP(=S)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\c3ccc(OP(=S)(OCC)OCC)cc3"}, {"compound_id": 3201903, "pref_name": "TRICAPRIN", "inchikey": "LADGBHLMCUINGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3", "smiles": "CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC"}, {"compound_id": 3199174, "pref_name": "1,3-DIHYDRO-1,4,10-TRIHYDROXY-5-(HYDROXYMETHYL)-8-METHYL-3,7-DIOXO-7H-ISOBENZOFURO[4,5-B][1,4]BENZODIOXEPIN-11-CARBALDEHYDE", "inchikey": "QQTKVXCQLZIJPP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3", "smiles": "O=CC1=C(O)C=C(C=2C(=O)OC3=C(OC12)C4=C(C(=O)OC4O)C(O)=C3CO)C"}, {"compound_id": 3436518, "pref_name": "O,O-DIMETHYL N-METHYL-N'-((4-OXO-4H-CHROMEN-3-YL)METHYLENE)PHOSPHOROHYDRAZIDOTHIOATE", "inchikey": "SNHLQKVFQWDVNO-RIYZIHGNSA-N", "inchi": "InChI=1S/C13H15N2O4PS/c1-15(20(21,17-2)18-3)14-8-10-9-19-12-7-5-4-6-11(12)13(10)16/h4-9H,1-3H3/b14-8+", "smiles": "COP(=S)(OC)N(C)\\N=C\\C1=COc2ccccc2C1=O"}, {"compound_id": 3210893, "pref_name": "METHYL P-TOLYLACETATE", "inchikey": "LSAGWGNECLEVPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8-3-5-9(6-4-8)7-10(11)12-2/h3-6H,7H2,1-2H3", "smiles": "COC(=O)Cc1ccc(C)cc1"}, {"compound_id": 3433511, "pref_name": "N-(2,6-DIFLUOROBENZOYL)-N'-(2-HEPTAFLUOROISOPROPYL-4-METHOXYLPHENYL)-UREA", "inchikey": "LGDKKRTZRJTGOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11F9N2O3/c1-32-8-5-6-12(9(7-8)16(21,17(22,23)24)18(25,26)27)28-15(31)29-14(30)13-10(19)3-2-4-11(13)20/h2-7H,1H3,(H2,28,29,30,31)", "smiles": "COc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(c1)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3441520, "pref_name": "6-(4-CHLOROPHENYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZIN-4(1H)-ONE", "inchikey": "GSVRKOTZZJGIEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClN4OS/c12-6-1-3-7(4-2-6)14-11-15-9-8(5-13-16-9)10(17)18-11/h1-5H,(H2,13,14,15,16)", "smiles": "Clc1ccc(NC2=Nc3[nH]ncc3C(=O)S2)cc1"}, {"compound_id": 3219002, "pref_name": "(S)-1-CARBOXY-3-PHENYLPROPOXYAMMONIUM BROMIDE", "inchikey": "FFXCBMBJMQNDTI-FVGYRXGTSA-N", "inchi": "InChI=1/C10H13NO3.BrH/c11-14-9(10(12)13)7-6-8-4-2-1-3-5-8;/h1-5,9H,6-7H2,11H3;1H", "smiles": "[Br-].O=C(O)C(O[NH3+])CCC=1C=CC=CC1"}, {"compound_id": 3247214, "pref_name": "ISOAMYL PHTHALATE", "inchikey": "JANBFCARANRIKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3", "smiles": "CC(C)CCOC(=O)c1ccccc1C(=O)OCCC(C)C"}, {"compound_id": 3233889, "pref_name": "PHENYLHYDRAZONE-2-BUTANONE", "inchikey": "BPAJPMUNAALLEK-PKNBQFBNSA-N", "inchi": "InChI=1S/C10H14N2/c1-3-9(2)11-12-10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3/b11-9+", "smiles": "CC/C(=N/Nc1ccccc1)/C"}, {"compound_id": 2127402, "pref_name": "MK-2748", "inchikey": "HMYVZDWJFQOHCD-XEZGQWAWSA-N", "inchi": "InChI=1S/C42H56N6O10S/c1-4-27-23-42(27,38(52)46-59(54,55)41(2)18-19-41)45-35(49)32-22-29-24-48(32)37(51)34(26-12-7-8-13-26)44-40(53)58-33-15-10-14-25(33)11-6-5-9-20-47-36(50)30-17-16-28(56-3)21-31(30)43-39(47)57-29/h4,16-17,21,25-27,29,32-34H,1,5-15,18-20,22-24H2,2-3H3,(H,44,53)(H,45,49)(H,46,52)/t25-,27-,29-,32+,33-,34+,42-/m1/s1", "smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCCCCn1c(nc3cc(OC)ccc3c1=O)O2)C(=O)NS(=O)(=O)C1(C)CC1"}, {"compound_id": 3202394, "pref_name": "4-((4-AMINO-3-ISOPROPYLPHENYL)METHYL)-2-((4-AMINOPHENYL)METHYL)ANILINE", "inchikey": "BANSAJUOKAVMNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3/c1-15(2)21-14-18(6-10-23(21)26)11-17-5-9-22(25)19(13-17)12-16-3-7-20(24)8-4-16/h3-10,13-15H,11-12,24-26H2,1-2H3", "smiles": "CC(C)c1c(N)ccc(Cc2cc(Cc3ccc(N)cc3)c(N)cc2)c1"}, {"compound_id": 3229973, "pref_name": "4-AMINO-3-NITROPYRIDINE", "inchikey": "IUPPEELMBOPLDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N3O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H,(H2,6,7)", "smiles": "Nc1cc[nH+]cc1[N+]([O-])=O"}, {"compound_id": 3443749, "pref_name": "(+/-)-1-(2,3-DICHLOROPHENOXY)-N-METHYLPROPAN-2-AMINE OXALATE", "inchikey": "MWVBSFAHUWORHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13Cl2NO.C2H2O4/c1-7(13-2)6-14-9-5-3-4-8(11)10(9)12;3-1(4)2(5)6/h3-5,7,13H,6H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CNC(C)COc1cccc(Cl)c1Cl.OC(=O)C(=O)O"}, {"compound_id": 3214907, "pref_name": "4-CYANOACETANILIDE", "inchikey": "UFKRTEWFEYWIHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)", "smiles": "CC(=O)Nc1ccc(cc1)C#N"}, {"compound_id": 2319415, "pref_name": "GLYCIDIDAZOLE", "inchikey": "AWSWJRUMDBPELJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N7O10/c1-12-19-7-14(24(30)31)22(12)3-5-34-17(28)10-21(9-16(26)27)11-18(29)35-6-4-23-13(2)20-8-15(23)25(32)33/h7-8H,3-6,9-11H2,1-2H3,(H,26,27)", "smiles": "Cc1ncc([N+](=O)[O-])n1CCOC(=O)CN(CC(=O)O)CC(=O)OCCn1c([N+](=O)[O-])cnc1C"}, {"compound_id": 2124737, "pref_name": "NAPROXEN SODIUM", "inchikey": "CDBRNDSHEYLDJV-FVGYRXGTSA-M", "inchi": "InChI=1S/C14H14O3.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1/t9-;/m0./s1", "smiles": "COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.[Na+]"}, {"compound_id": 3245415, "pref_name": "TERT-BUTYL L-VALINATE", "inchikey": "RJBVJBGFJIHJSZ-ZETCQYMHSA-N", "inchi": "InChI=1/C9H19NO2/c1-6(2)7(10)8(11)12-9(3,4)5/h6-7H,10H2,1-5H3", "smiles": "O=C(OC(C)(C)C)C(N)C(C)C"}, {"compound_id": 3257309, "pref_name": "2,3,5,6-TETRACHLOROBENZENE-1,4-DICARBONYL DICHLORIDE", "inchikey": "YJIRZJAZKDWEIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8Cl6O2/c9-3-1(7(13)15)4(10)6(12)2(5(3)11)8(14)16", "smiles": "ClC(=O)c1c(Cl)c(Cl)c(C(Cl)=O)c(Cl)c1Cl"}, {"compound_id": 3249870, "pref_name": "1-(8-BROMO-2,3,6,7-TETRAHYDROBENZO[1,2-B:4,5-B']DIFURAN-4-YL)PROPAN-2-AMINE", "inchikey": "FKRREVSELFOLDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h7H,2-6,15H2,1H3", "smiles": "CC(CC1=C2CCOC2=C(C3=C1OCC3)Br)N"}, {"compound_id": 3446259, "pref_name": "2-(4-(2-AMINO-6-(2,3,4-TRIMETHOXYPHENYL)PYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE 5,5-DIOXIDE", "inchikey": "BGSONALUFCYUHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H28N6O5S/c1-17-27-26(21-8-6-7-9-25(21)42(37,38)35(27)2)34-36(17)19-12-10-18(11-13-19)22-16-23(33-30(31)32-22)20-14-15-24(39-3)29(41-5)28(20)40-4/h6-16H,1-5H3,(H2,31,32,33)", "smiles": "COc1ccc(c(OC)c1OC)c2cc(nc(N)n2)c3ccc(cc3)n4nc5c6ccccc6S(=O)(=O)N(C)c5c4C"}, {"compound_id": 2126648, "pref_name": "ETARFOLATIDE", "inchikey": "YZSIZVRFVQKMJU-RDGPPVDQSA-N", "inchi": "InChI=1S/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/t16-,17+,18-,19-/m0/s1", "smiles": "N[C@@H](CNC(=O)CC[C@@H](NC(=O)c1ccc(NCc2c[nH]c3ncnc(=O)c-3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O"}, {"compound_id": 3194722, "pref_name": "480156-S", "inchikey": "RXZTWBVFHQLTBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3S/c1-8(11(14)15)9-2-4-10(5-3-9)16-12-13-6-7-17-12/h2-8H,1H3,(H,14,15)", "smiles": "CC(C(O)=O)c1ccc(Oc2sccn2)cc1"}, {"compound_id": 3246124, "pref_name": "BENZENEMETHANOL, .ALPHA.-ETHYL-, 1-ACETATE", "inchikey": "KPUCACGWLYWKKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3", "smiles": "CCC(OC(C)=O)c1ccccc1"}, {"compound_id": 3210606, "pref_name": "HEXANOIC ACID, 2-ETHYL-2-METHYL-", "inchikey": "LYIMSMCQBKXQDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-4-6-7-9(3,5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)/t9-/m0/s1", "smiles": "CCCCC(C)(CC)C(=O)O"}, {"compound_id": 3456218, "pref_name": "QUINOLIN-8-YL DIMETHYLCARBAMATE", "inchikey": "VCSGVHPHQVIBAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2/c1-14(2)12(15)16-10-7-3-5-9-6-4-8-13-11(9)10/h3-8H,1-2H3", "smiles": "CN(C)C(=O)Oc1cccc2cccnc12"}, {"compound_id": 3455227, "pref_name": "2-CHLORO-N-(CYANOMETHYL)ISONICOTINAMIDE", "inchikey": "AJVPPRMYXQSRIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN3O/c9-7-5-6(1-3-11-7)8(13)12-4-2-10/h1,3,5H,4H2,(H,12,13)", "smiles": "Clc1cc(ccn1)C(=O)NCC#N"}, {"compound_id": 2126605, "pref_name": "EPACADOSTAT", "inchikey": "FBKMWOJEPMPVTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)", "smiles": "NS(=O)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1"}, {"compound_id": 3241429, "pref_name": "2-ETHYLHEXYL HYDROGEN 2-BUTENEDIOATE", "inchikey": "IQBLWPLYPNOTJC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)", "smiles": "CCCCC(COC(=O)C=CC(O)=O)CC"}, {"compound_id": 2319697, "pref_name": "PALMIDROL", "inchikey": "HXYVTAGFYLMHSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCO"}, {"compound_id": 3430617, "pref_name": "ETHYLGALLATE", "inchikey": "VFPFQHQNJCMNBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3", "smiles": "CCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3245248, "pref_name": "CONHYDRINE", "inchikey": "VCCAAURNBULZRR-JGVFFNPUSA-N", "inchi": "InChI=1/C8H17NO/c1-2-8(10)7-5-3-4-6-9-7/h7-10H,2-6H2,1H3", "smiles": "OC(CC)C1NCCCC1"}, {"compound_id": 3257418, "pref_name": "4-ETHYLRESORCINOL", "inchikey": "VGMJYYDKPUPTID-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-2-6-3-4-7(9)5-8(6)10/h3-5,9-10H,2H2,1H3", "smiles": "CCc1c(O)cc(O)cc1"}, {"compound_id": 3247229, "pref_name": "COBALTATE(1-), BIS[2-[[4-(AMINOSULFONYL) -2-HYDROXYPHENYL]AZO]-3-OXO-N-PHENYLBUTANAMIDATO(2 -)]-, SODIUM", "inchikey": "MGUXFGIYVKNXFB-FMQUCBEESA-N", "inchi": "InChI=1S/C16H16N4O5S/c1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-8-7-12(9-14(13)22)26(17,24)25/h2-9,15,22H,1H3,(H,18,23)(H2,17,24,25)/b20-19+", "smiles": "[Na+].[Co+3].CC(=O)C(=N/Nc1ccc(cc1[O-])[S](N)(=O)=O)/C([O-])=Nc2ccccc2.CC(=O)C(=N/Nc3ccc(cc3[O-])[S](N)(=O)=O)/C([O-])=Nc4ccccc4"}, {"compound_id": 3197485, "pref_name": "N,N',N''-TRIS(2-METHYL-2,3-EPOXYPROPYL)-PERHYDRO-2,4,6-OXO-1,3,5-TRIAZINE", "inchikey": "XVKPDQWVRPRLLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O6/c1-13(7-22-13)4-16-10(19)17(5-14(2)8-23-14)12(21)18(11(16)20)6-15(3)9-24-15/h4-9H2,1-3H3", "smiles": "CC1(Cn2c(=O)n(CC3(C)CO3)c(=O)n(CC3(C)CO3)c2=O)CO1"}, {"compound_id": 3239353, "pref_name": "METHYL ISOCYANATE", "inchikey": "HAMGRBXTJNITHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3NO/c1-3-2-4/h1H3", "smiles": "CN=C=O"}, {"compound_id": 3427099, "pref_name": "FORMIC ACID METHYL ESTER", "inchikey": "TZIHFWKZFHZASV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3", "smiles": "COC=O"}, {"compound_id": 3221961, "pref_name": "HYDRAZINE, (4-NITROPHENYL)-", "inchikey": "KMVPXBDOWDXXEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2", "smiles": "NNc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3437562, "pref_name": "5-((2,4-DIMETHOXYPHENYLAMINO)(HEPTAN-2-YL(4-PENTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "ZKYRVPCHADANOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H48N2O6/c1-8-10-12-14-24(3)36(23-26-18-16-25(17-19-26)15-13-11-9-2)31(30-32(37)41-34(4,5)42-33(30)38)35-28-21-20-27(39-6)22-29(28)40-7/h16-22,24,35H,8-15,23H2,1-7H3", "smiles": "CCCCCC(C)N(Cc1ccc(CCCCC)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(OC)cc3OC"}, {"compound_id": 3236349, "pref_name": "VERALKAMINE", "inchikey": "DMLNDBOUFBIGIL-YEJULBKSSA-N", "inchi": "InChI=1S/C27H43NO2/c1-16-5-10-24(28-15-16)17(2)27(4)23-9-8-22-20(21(23)14-25(27)30)7-6-18-13-19(29)11-12-26(18,22)3/h6,9,16-17,19-22,24-25,28-30H,5,7-8,10-15H2,1-4H3/t16-,17+,19-,20-,21-,22-,24-,25-,26-,27-/m0/s1", "smiles": "C[C@H]1CC[C@H](NC1)[C@@H](C)[C@@]2([C@H](C[C@@H]3C2=CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)O)C"}, {"compound_id": 3253759, "pref_name": "4-HYDROXY-3-[[2-[4-(TERT-PENTYL)PHENOXY]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "NIDHMNAVSFHPCV-UHFFFAOYSA-N", "inchi": "InChI=1/C27H26N2O8S2/c1-4-27(2,3)18-9-11-19(12-10-18)37-23-8-6-5-7-22(23)28-29-25-24(39(34,35)36)16-17-15-20(38(31,32)33)13-14-21(17)26(25)30/h5-16,30H,4H2,1-3H3,(H,31,32,33)(H,34,35,36)", "smiles": "O=S(=O)(O)C=1C=CC2=C(O)C(N=NC=3C=CC=CC3OC4=CC=C(C=C4)C(C)(C)CC)=C(C=C2C1)S(=O)(=O)O"}, {"compound_id": 3195495, "pref_name": "3-BUTEN-2-OL, 4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-", "inchikey": "CNOPDZWOYFOHGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3", "smiles": "CC(O)/C=C/C1=C(C)CCCC1(C)C"}, {"compound_id": 3200825, "pref_name": "2-(4-FLUOROPHENYL)PYRIDINE", "inchikey": "MHWIDTQQBWGUCD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H8FN/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H", "smiles": "FC=1C=CC(=CC1)C2=NC=CC=C2"}, {"compound_id": 3221103, "pref_name": "FURAN, 2,2-(1-METHYLETHYLIDENE)BIS-", "inchikey": "OFBSTYYRPIFDPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-11(2,9-5-3-7-12-9)10-6-4-8-13-10/h3-8H,1-2H3", "smiles": "CC(C)(c1occc1)c2occc2"}, {"compound_id": 3242805, "pref_name": "PYRAZINE, PROPYL-", "inchikey": "DJLLTFRHLPVCEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,2-3H2,1H3", "smiles": "CCCc1cnccn1"}, {"compound_id": 3200768, "pref_name": "PHARMAGSID_47315", "inchikey": "CESIUPFUCGHEPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34F3N3O4S2/c1-3-22-18-27(12-13-29(22)43-20-31(40)41)44-21-30-28(37-32(45-30)23-4-6-24(7-5-23)33(34,35)36)19-38-14-16-39(17-15-38)25-8-10-26(42-2)11-9-25/h4-13,18H,3,14-17,19-21H2,1-2H3,(H,40,41)", "smiles": "CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CN4CCN(CC4)C5=CC=C(C=C5)OC)OCC(=O)O"}, {"compound_id": 3210525, "pref_name": "NEONONANOIC ACID", "inchikey": "AAOISIQFPPAFQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3,(H,10,11)", "smiles": "CC(C)(C)CCCCC(O)=O"}, {"compound_id": 3428556, "pref_name": "9-ETHYNYL-7-OXO-3B,4,5,6-TETRAHYDRO-7H-2,6A,11B-TRIAZA-BENZO[G]CYCLOPENTA[E]AZULENE-3-CARBOXYLIC ACID ETHYL ESTER ", "inchikey": "AGSFVTKORUUQJP-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H17N3O3/c1-3-12-7-8-14-13(10-12)18(23)21-9-5-6-15(21)17-16(19(24)25-4-2)20-11-22(14)17/h1,7-8,10-11,15H,4-6,9H2,2H3/t15-/m0/s1", "smiles": "CCOC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(ccc24)C#C"}, {"compound_id": 3239582, "pref_name": "1-(2-ETHYLCROTONOYL)UREA", "inchikey": "QCUPYFTWJOZAOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3+", "smiles": "CC/C(=CC)/C(=O)NC(=O)N"}, {"compound_id": 3459217, "pref_name": "3-(CYCLOPENTYLCARBAMOYL)-9,10-DIHYDROANTHRACENE-1,8-DIYL DIACETATE", "inchikey": "UMZHLCLQBHPPIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21NO7/c1-12(26)31-18-9-5-8-16-20(18)23(29)21-17(22(16)28)10-14(11-19(21)32-13(2)27)24(30)25-15-6-3-4-7-15/h5,8-11,15H,3-4,6-7H2,1-2H3,(H,25,30)", "smiles": "CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(=O)C)c3C(=O)c12)C(=O)NC4CCCC4"}, {"compound_id": 3439688, "pref_name": "(4-FLUORO-BENZYLIDENE)-[2-(2-METHYL-5-NITRO-IMIDAZOL-1-YL)-ETHYL]-AMINE", "inchikey": "NRHIJEJGUGZVDO-OVCLIPMQSA-N", "inchi": "InChI=1S/C13H13FN4O2/c1-10-16-9-13(18(19)20)17(10)7-6-15-8-11-2-4-12(14)5-3-11/h2-5,8-9H,6-7H2,1H3/b15-8+", "smiles": "Cc1ncc([N+](=O)[O-])n1CC\\N=C\\c2ccc(F)cc2"}, {"compound_id": 3446573, "pref_name": "3-CHLORO-N-(3-CHLORO-2,4,6-TRINITROPHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "JRCBINKRHOACPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl2F3N5O6/c13-5-1-4(12(15,16)17)3-18-11(5)19-9-7(21(25)26)2-6(20(23)24)8(14)10(9)22(27)28/h1-3H,(H,18,19)", "smiles": "[O-][N+](=O)c1cc(c(Nc2ncc(cc2Cl)C(F)(F)F)c(c1Cl)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3199862, "pref_name": "1,4-DIOXA-8-AZASPIRO[4.5]DECANE, 7,7,9,9-TETRAMETHYL-", "inchikey": "MWAUGJALACXHOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO2/c1-9(2)7-11(13-5-6-14-11)8-10(3,4)12-9/h12H,5-8H2,1-4H3", "smiles": "CC1(CC2(CC(N1)(C)C)OCCO2)C"}, {"compound_id": 3198443, "pref_name": "DIMESONE", "inchikey": "FXBVINCSIJOIGL-ODTHGOCZSA-N", "inchi": "InChI=1S/C23H31FO4/c1-13-9-17-16-6-5-14-10-15(26)7-8-20(14,2)23(16,24)18(27)11-21(17,3)22(13,4)19(28)12-25/h7-8,10,13,16-18,25,27H,5-6,9,11-12H2,1-4H3/t13-,16+,17+,18+,20+,21+,22-,23+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(C)C(=O)CO"}, {"compound_id": 3259226, "pref_name": "N-OCTADECYL-D-GLUCONAMIDE", "inchikey": "NXLFPCFLIXFFRH-BXXSPATCSA-N", "inchi": "InChI=1/C24H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-24(31)23(30)22(29)21(28)20(27)19-26/h20-23,26-30H,2-19H2,1H3,(H,25,31)", "smiles": "O=C(NCCCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3247777, "pref_name": "1-{[(2R,3S)-3-(2-CHLOROPHENYL)-2-(4-FLUOROPHENYL)OXIRAN-2-YL]METHYL}-1H-1,2,4-TRIAZOLE", "inchikey": "ZMYFCFLJBGAQRS-IRXDYDNUSA-N", "inchi": "InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m0/s1", "smiles": "[H][C@]1(O[C@@]1(CN1C=NC=N1)C1=CC=C(F)C=C1)C1=CC=CC=C1Cl"}, {"compound_id": 3217210, "pref_name": "4-((1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRYL)OXY)-N-(4-HYDROXYPHENYL)BENZENESULPHONAMIDE", "inchikey": "XHXIXAJCGSMLIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18N2O7S/c27-24-21(13-20(30)22-23(24)26(32)19-4-2-1-3-18(19)25(22)31)35-16-9-11-17(12-10-16)36(33,34)28-14-5-7-15(29)8-6-14/h1-13,28-30H,27H2", "smiles": "Nc1c(Oc2ccc(cc2)S(=O)(=O)Nc2ccc(O)cc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3451790, "pref_name": "3-(P-FLUOROPHENYLDIAZO)PENTANE-2,4-DIONE", "inchikey": "HJOWZZSIMPLPDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13FN2O2/c1-7(15)11(8(2)16)14-13-10-5-3-9(12)4-6-10/h3-6,11,13-14H,1-2H3", "smiles": "CC(=O)C(NNc1ccc(F)cc1)C(=O)C"}, {"compound_id": 3217439, "pref_name": "NIFLUMIC ACID MET 36 -456", "inchikey": "ZCJHSLDABQYENP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F3N2O8/c20-19(21,22)8-3-1-4-9(7-8)24-15-10(5-2-6-23-15)17(30)32-18-13(27)11(25)12(26)14(31-18)16(28)29/h1-7,11,13-14,18,25,27H,(H,23,24)(H,28,29)", "smiles": "FC(F)(c1cc(Nc2ncccc2C(OC3C(O)C(O)C(C(C(O)=O)O3)=O)=O)ccc1)F"}, {"compound_id": 3251897, "pref_name": "ETHYL 2-((2-HYDROXY-3,5-BIS(1-METHYLETHYL)BENZOYL)AMINO)BENZOATE", "inchikey": "YFKMEHAVSBMMIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO4/c1-6-27-22(26)16-9-7-8-10-19(16)23-21(25)18-12-15(13(2)3)11-17(14(4)5)20(18)24/h7-14,24H,6H2,1-5H3,(H,23,25)", "smiles": "CCOC(=O)c1c(NC(=O)c2cc(cc(C(C)C)c2O)C(C)C)cccc1"}, {"compound_id": 3431236, "pref_name": "3-(4-BROMOPHENYL)-2-(4-(METHYLSULFONYL)PHENYL)-1H-INDOLE", "inchikey": "YLZWWUMOLYNALY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16BrNO2S/c1-26(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)23-21/h2-13,23H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2c4ccc(Br)cc4"}, {"compound_id": 3256684, "pref_name": "2,6-BIS[(2-METHYLPHENYL)METHYLENE]CYCLOHEXAN-1-ONE", "inchikey": "UTIHSBHVGKPGEM-UHFFFAOYSA-N", "inchi": "InChI=1/C22H22O/c1-16-8-3-5-10-18(16)14-20-12-7-13-21(22(20)23)15-19-11-6-4-9-17(19)2/h3-6,8-11,14-15H,7,12-13H2,1-2H3", "smiles": "O=C1C(=CC=2C=CC=CC2C)CCCC1=CC=3C=CC=CC3C"}, {"compound_id": 3437675, "pref_name": "1-[2-(4-ETHOXYCARBONYLPIPERAZINE-1-YL)ACETYL]-3-METHYL-2,6-BIS(P-METHYLPHENYL)PIPERIDIN-4-ONE", "inchikey": "PVRNAJAWPSTRIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H37N3O4/c1-5-36-29(35)31-16-14-30(15-17-31)19-27(34)32-25(23-10-6-20(2)7-11-23)18-26(33)22(4)28(32)24-12-8-21(3)9-13-24/h6-13,22,25,28H,5,14-19H2,1-4H3", "smiles": "CCOC(=O)N1CCN(CC(=O)N2C(CC(=O)C(C)C2c3ccc(C)cc3)c4ccc(C)cc4)CC1"}, {"compound_id": 3200583, "pref_name": "5,7,8,15-TETRAHYDRO-4-HYDROXY-3-METHOXY-6-METHYL(1,3)BENZODIOXOLO(5,6-E)(2)BENZAZECIN-14(6H)-ONE", "inchikey": "RSMSJQDBPYSXHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO5/c1-21-6-5-13-8-18-19(26-11-25-18)9-14(13)16(22)7-12-3-4-17(24-2)20(23)15(12)10-21/h3-4,8-9,23H,5-7,10-11H2,1-2H3", "smiles": "COc1c(O)c2c(CC(=O)c3c(CCN(C)C2)cc2OCOc2c3)cc1"}, {"compound_id": 3193202, "pref_name": "5-[3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY]-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXALDEHYDE MONOACETATE", "inchikey": "NQYQVLQUZAEBQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26N2O3.C2H4O2/c1-17(2,3)18-9-14(21)11-22-16-6-4-5-13-10-19(12-20)8-7-15(13)16;1-2(3)4/h4-6,12,14,18,21H,7-11H2,1-3H3;1H3,(H,3,4)", "smiles": "CC(=O)O.CC(C)(C)NCC(O)COc1cccc2CN(CCc12)C=O"}, {"compound_id": 3233786, "pref_name": "DECANAL", "inchikey": "KSMVZQYAVGTKIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3", "smiles": "CCCCCCCCCC=O"}, {"compound_id": 3428056, "pref_name": "PYRIDIN-3-YLMETHYL 4-(2-AMINO-5-CHLOROPHENYLCARBAMOYL)BENZYLCARBAMATE ", "inchikey": "JUIOEFBPMVZHEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN4O3/c22-17-7-8-18(23)19(10-17)26-20(27)16-5-3-14(4-6-16)12-25-21(28)29-13-15-2-1-9-24-11-15/h1-11H,12-13,23H2,(H,25,28)(H,26,27)", "smiles": "Nc1ccc(Cl)cc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2"}, {"compound_id": 3437555, "pref_name": "5-((2,4-DIMETHOXYPHENYLAMINO)(8-(4-ISOBUTYLPHENYL)OCTYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "XVGNJGKAXGHKOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H46N2O6/c1-23(2)21-25-16-14-24(15-17-25)13-11-9-7-8-10-12-20-34-30(29-31(36)40-33(3,4)41-32(29)37)35-27-19-18-26(38-5)22-28(27)39-6/h14-19,22-23,34-35H,7-13,20-21H2,1-6H3", "smiles": "COc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)NCCCCCCCCc3ccc(CC(C)C)cc3)c(OC)c1"}, {"compound_id": 3432933, "pref_name": "SODIUM 2-(4-CHLORO-2-METHYLPHENOXY)ACETATE ", "inchikey": "STAPBGVGYWCRTF-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H9ClO3.Na/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;/h2-4H,5H2,1H3,(H,11,12);/q;+1/p-1", "smiles": "[Na+].Cc1cc(Cl)ccc1OCC(=O)[O-]"}, {"compound_id": 3455550, "pref_name": "CITRONELLIC ACID", "inchikey": "GJWSUKYXUMVMGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)", "smiles": "CC(CCC=C(C)C)CC(=O)O"}, {"compound_id": 3430011, "pref_name": "1-(3-(DIMETHYLAMINO)-2,6-DIFLUOROPHENETHYL)-3-(5-CHLOROPYRIDIN-2-YL)THIOUREA ", "inchikey": "JFMKEUCKWUZCOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClF2N4S/c1-23(2)13-5-4-12(18)11(15(13)19)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,7-8H2,1-2H3,(H2,20,21,22,24)", "smiles": "CN(C)c1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F"}, {"compound_id": 2319410, "pref_name": "CO-TRIMOXAZOLE", "inchikey": "CTNTUFQBOKZSPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O3.C11H12N2O3S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-8-6-10(13-16-8)7-17(14,15)11-4-2-9(12)3-5-11/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2-6H,7,12H2,1H3", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.Cc1cc(CS(=O)(=O)c2ccc(N)cc2)no1"}, {"compound_id": 3430334, "pref_name": "N-(4-METHOXYBENZYL)-2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "KYLKTAXUOXQYNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3O3S/c1-29-15-7-3-13(4-8-15)12-24-18-11-17(20(21,22)23)25-19(26-18)14-5-9-16(10-6-14)30(2,27)28/h3-11H,12H2,1-2H3,(H,24,25,26)", "smiles": "COc1ccc(CNc2cc(nc(n2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)cc1"}, {"compound_id": 3460036, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-1,4A,6A-TRIMETHYL-7-(3-METHYLBUTANOYL)TETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-2(3H)-ONE", "inchikey": "UIRGBYWISWGYEM-NOUBXCAASA-N", "inchi": "InChI=1S/C24H39NO2/c1-15(2)14-20(26)19-8-7-17-16-6-9-21-24(4,13-11-22(27)25(21)5)18(16)10-12-23(17,19)3/h15-19,21H,6-14H2,1-5H3/t16-,17-,18-,19+,21+,23-,24+/m0/s1", "smiles": "CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3433226, "pref_name": "(DIMETHOXYPHOSPHORYL)(3-NITROPHENYL)METHYL 2-(3-FLUOROPHENOXY)ACETATE", "inchikey": "AGKPWMDGQATYLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17FNO8P/c1-24-28(23,25-2)17(12-5-3-7-14(9-12)19(21)22)27-16(20)11-26-15-8-4-6-13(18)10-15/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(F)c1)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3207665, "pref_name": "PYRIDINE, 2-HEXYL-", "inchikey": "NZLJDTKLZIMONR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3", "smiles": "CCCCCCc1ccccn1"}, {"compound_id": 3210716, "pref_name": "ETHYL CROTONATE", "inchikey": "ZFDIRQKJPRINOQ-HWKANZROSA-N", "inchi": "InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+", "smiles": "CCOC(=O)C=CC"}, {"compound_id": 3224335, "pref_name": "C14, 4 EO CARBOXYMETHYLATED ACID", "inchikey": "IWTTWPTXRWUSBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-15-16-26-17-18-27-19-20-28-21-22(23)24/h2-21H2,1H3,(H,23,24)", "smiles": "O=C(O)COCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3204095, "pref_name": "N-ACETYLSULFAMETHOXYPYRIDAZINE", "inchikey": "IPJUXBSYTYFATD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O4S/c1-9(18)14-10-3-5-11(6-4-10)22(19,20)17-12-7-8-13(21-2)16-15-12/h3-8H,1-2H3,(H,14,18)(H,15,17)", "smiles": "COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)nn1"}, {"compound_id": 3261362, "pref_name": "ETHYL 7-CHLORO-5-(2-FLUOROPHENYL)-2-OXO-2,3-DIHYDRO-1H-1,4-BENZODIAZEPINE-3-CARBOXYLATE", "inchikey": "CUCHJCMWNFEYOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)", "smiles": "CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1O"}, {"compound_id": 3235810, "pref_name": "TOXIFERINE", "inchikey": "IIYHWTVUYIYKKG-QQRSFBQTSA-N", "inchi": "InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1", "smiles": "[H][C@@]12C[C@@]3([H])C(C[N@+]1(C)CC[C@@]21C2=CC=CC=C2N2C=C4/[C@]5([H])N(C=C3/[C@@]12[H])C1=CC=CC=C1[C@@]51CC[N@@+]2(C)CC(=CCO)[C@]4([H])C[C@@]12[H])=C/CO"}, {"compound_id": 3444829, "pref_name": "5-(((3,4-DICHLOROBENZYL)(PHENETHYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "SARQHCXJNLAYCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23Cl2NO2/c1-28-23-10-8-19(14-22(23)27)16-26(12-11-17-5-3-2-4-6-17)15-18-7-9-20(24)21(25)13-18/h2-10,13-14,27H,11-12,15-16H2,1H3", "smiles": "COc1ccc(CN(CCc2ccccc2)Cc3ccc(Cl)c(Cl)c3)cc1O"}, {"compound_id": 3200179, "pref_name": "DIBUTYLMAGNESIUM", "inchikey": "ODHFJIDDBSDWNU-UHFFFAOYSA-N", "inchi": "InChI=1/2C4H9.Mg/c2*1-3-4-2;/h2*1,3-4H2,2H3;/rC8H18Mg/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCC[Mg]CCCC"}, {"compound_id": 3440830, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-{5-[4-(2-CHLORO-1,1,2-TRIFLUOROETHOXY)PHENYL]-3-METHYLTHIOPHEN-2-YL}-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "GWTSCYLKUVXPEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15Cl2F4N3OS/c1-11-10-16(12-6-8-13(9-7-12)32-22(27,28)21(24)26)33-18(11)20-29-19(30-31(20)2)17-14(23)4-3-5-15(17)25/h3-10,21H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(OC(F)(F)C(F)Cl)cc4"}, {"compound_id": 3241074, "pref_name": "2,4,6-TRIBROMOPHENYL SALICYLATE", "inchikey": "VZWVHUUGXIFDKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Br3O3/c14-7-5-9(15)12(10(16)6-7)19-13(18)8-3-1-2-4-11(8)17/h1-6,17H", "smiles": "Oc1c(cccc1)C(=O)Oc1c(Br)cc(Br)cc1Br"}, {"compound_id": 3210757, "pref_name": "1,3-INDANDIONE", "inchikey": "UHKAJLSKXBADFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2", "smiles": "O=C1CC(=O)c2c1cccc2"}, {"compound_id": 3200788, "pref_name": "4-PROP-1-ENYLPHENOL", "inchikey": "UMFCIIBZHQXRCJ-NSCUHMNNSA-N", "inchi": "InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2+", "smiles": "C/C=C/C1=CC=C(C=C1)O"}, {"compound_id": 3229110, "pref_name": "AZULENE", "inchikey": "CUFNKYGDVFVPHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H", "smiles": "c1ccc2cccc2cc1"}, {"compound_id": 3447359, "pref_name": "7-KETOAZADIRACHTIN", "inchikey": "BCKANNNNTWLZLE-PNSKFHEISA-N", "inchi": "InChI=1S/C35H42O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-22,25,28,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1", "smiles": "COC(=O)[C@@]1(O)OC[C@]23[C@H](C[C@@H](OC(=O)C)[C@]4(CO[C@H]([C@H]24)C(=O)[C@](C)([C@H]13)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OC=C[C@]78O)C(=O)OC)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3436452, "pref_name": "5,7-DIHYDROXY-2-(4-ISOPROPOXYPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "AGNABFNNVMJLAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O5/c1-10(2)22-13-5-3-11(4-6-13)16-9-15(21)18-14(20)7-12(19)8-17(18)23-16/h3-10,19-20H,1-2H3", "smiles": "CC(C)Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 3448596, "pref_name": "CIS-(2S,5S)-5-METHYL-2-(3-(TRIFLUOROMETHYL)BENZYL)MORPHOLIN-3-ONE", "inchikey": "SPUSRMYNUNJQKE-KWQFWETISA-N", "inchi": "InChI=1S/C13H14F3NO2/c1-8-7-19-11(12(18)17-8)6-9-3-2-4-10(5-9)13(14,15)16/h2-5,8,11H,6-7H2,1H3,(H,17,18)/t8-,11-/m0/s1", "smiles": "C[C@H]1CO[C@@H](Cc2cccc(c2)C(F)(F)F)C(=O)N1"}, {"compound_id": 3442628, "pref_name": "5-(4-(3-(4-(4-TERT-BUTYLPHENOXY)-2-PROPYLPHENOXY)PROPOXY)PHENYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "QDSLDBHRHAHSHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H35NO5S/c1-5-7-22-20-26(37-25-14-10-23(11-15-25)31(2,3)4)16-17-27(22)36-19-6-18-35-24-12-8-21(9-13-24)28-29(33)32-30(34)38-28/h8-17,20,28H,5-7,18-19H2,1-4H3,(H,32,33,34)", "smiles": "CCCc1cc(Oc2ccc(cc2)C(C)(C)C)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 3440731, "pref_name": "METHYL 3-METHOXY-2-(2-((3-(2-METHOXYPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "AYIASXWBSYKUAJ-XDJHFCHBSA-N", "inchi": "InChI=1S/C23H24N2O5/c1-25-22(13-20(24-25)18-11-7-8-12-21(18)28-3)30-14-16-9-5-6-10-17(16)19(15-27-2)23(26)29-4/h5-13,15H,14H2,1-4H3/b19-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccccc3OC"}, {"compound_id": 3256068, "pref_name": "MEDINOTERB ACETATE [ISO]", "inchikey": "LWULXYSYLOIDQY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2O6/c1-7-10(14(17)18)6-9(13(3,4)5)12(21-8(2)16)11(7)15(19)20/h6H,1-5H3", "smiles": "O=C(OC1=C(C(=C(C=C1C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-])C"}, {"compound_id": 3458104, "pref_name": "6,7,8,9-TETRAHYDRO-5-(3,4-DIMETHOXYPHENYL)-2-METHYLPYRIMIDO[4,5-B]QUINOLIN-4(3H,5H,10H)-ONE", "inchikey": "FRVNRWZXSLQJHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O3/c1-11-21-19-18(20(24)22-11)17(13-6-4-5-7-14(13)23-19)12-8-9-15(25-2)16(10-12)26-3/h8-10,17H,4-7H2,1-3H3,(H2,21,22,23,24)", "smiles": "COc1ccc(cc1OC)C2C3=C(CCCC3)NC4=C2C(=O)NC(=N4)C"}, {"compound_id": 3211363, "pref_name": "ETHYL 3-HYDROXY-3,7-DIMETHYLOCTANOATE", "inchikey": "QUSPFYJNPGLTDI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O3/c1-5-15-11(13)9-12(4,14)8-6-7-10(2)3/h10,14H,5-9H2,1-4H3", "smiles": "O=C(OCC)CC(O)(C)CCCC(C)C"}, {"compound_id": 3228772, "pref_name": "8-BROMOTHEOPHYLLINE", "inchikey": "SKTFQHRVFFOHTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)", "smiles": "Cn1c2c([nH]c(Br)n2)c(=O)n(C)c1=O"}, {"compound_id": 3235787, "pref_name": "1,2-ETHANEDIOL DIACETATE", "inchikey": "JTXMVXSTHSMVQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3", "smiles": "CC(=O)OCCOC(C)=O"}, {"compound_id": 3237527, "pref_name": "SODIUM 5,6-DICHLORO-2-[(1,3-DIETHYLTETRAHYDRO-4,6-DIOXO-2-THIOXO-(2H)-PYRIMIDIN-5-YLIDENE)ETHYLIDENE]-3-ETHYL-2,3-DIHYDRO-1H-BENZIMIDAZOLE-1-BUTANESULPHONATE", "inchikey": "KHDKWJBBMBVSON-JMIUGGIZSA-N", "inchi": "InChI=1S/C23H28Cl2N4O5S2/c1-4-26-18-13-16(24)17(25)14-19(18)29(11-7-8-12-36(32,33)34)20(26)10-9-15-21(30)27(5-2)23(35)28(6-3)22(15)31/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,32,33,34)/b20-10-", "smiles": "[Na+].CCN1C(=S)N(CC)C(=O)C(=CC=C/2N(CC)c3cc(Cl)c(Cl)cc3N2CCCC[S]([O-])(=O)=O)C1=O"}, {"compound_id": 3223706, "pref_name": "4-BROMOBUTYL ACETATE", "inchikey": "UOABIRUEGSGTSA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11BrO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3", "smiles": "O=C(OCCCCBr)C"}, {"compound_id": 3437658, "pref_name": "N-[(1-METHYL-1H-PYRAZOLE-4-YL)CARBONYL]-N'-(2-METHYLPHENYL)-THIOUREA", "inchikey": "ANCXHTCVVXGNHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4OS/c1-9-5-3-4-6-11(9)15-13(19)16-12(18)10-7-14-17(2)8-10/h3-8H,1-2H3,(H2,15,16,18,19)", "smiles": "Cc1ccccc1NC(=S)NC(=O)c2cnn(C)c2"}, {"compound_id": 2125004, "pref_name": "PLICAMYCIN", "inchikey": "XDKMHMINQXATOR-RCFLUEAHSA-N", "inchi": "InChI=1S/C52H76O24/c1-18-30(72-35-15-31(43(59)21(4)68-35)73-33-13-28(54)42(58)20(3)67-33)12-26-10-25-11-27(49(66-9)47(63)41(57)19(2)53)50(46(62)39(25)45(61)38(26)40(18)56)75-36-16-32(44(60)22(5)69-36)74-34-14-29(55)48(23(6)70-34)76-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-29,31-37,41-44,48-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,29-,31-,32-,33-,34-,35+,36+,37-,41+,42-,43-,44-,48+,49+,50+,51-,52+/m1/s1", "smiles": "CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H](O)[C@@H](C)O1"}, {"compound_id": 3236625, "pref_name": "DI-TERT-HEXYL SULPHIDE", "inchikey": "IEEFWTULOQFBBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26S/c1-7-9-11(3,4)13-12(5,6)10-8-2/h7-10H2,1-6H3", "smiles": "CCCC(C)(C)SC(C)(C)CCC"}, {"compound_id": 3235048, "pref_name": "CINCHONINE", "inchikey": "KMPWYEUPVWOPIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2", "smiles": "OC(C1CC2CCN1CC2C=C)c1ccnc2ccccc12"}, {"compound_id": 3221292, "pref_name": "JACEIDIN 4'-GLUCURONIDE", "inchikey": "IXUDTZUOBGRRSD-NKUGBYDDSA-N", "inchi": "InChI=1S/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7,16-18,22,24-26,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,22-,24+/m0/s1", "smiles": "COc1cc(ccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1c(c(=O)c2c(cc(c(c2O)OC)O)o1)OC"}, {"compound_id": 3450881, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)PHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "XDDBYOXTSTWKEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15F2N3O5S/c1-23-10-7-11(24-2)18-13(17-10)12(20)8-5-3-4-6-9(8)19-25(21,22)14(15)16/h3-7,12,14,19-20H,1-2H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2ccccc2NS(=O)(=O)C(F)F"}, {"compound_id": 3447996, "pref_name": "2,2-DICHLORO-N-(2-(2-CHLOROTHIAZOL-5-YL)ETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "BQRCCTFLOJUJJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Cl3N2OS/c1-3-11(7(2)12(11,14)15)9(18)16-5-4-8-6-17-10(13)19-8/h6-7H,3-5H2,1-2H3,(H,16,18)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2cnc(Cl)s2"}, {"compound_id": 3245113, "pref_name": "ETHEBENECID", "inchikey": "UACOQEQOBAQRDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO4S/c1-3-12(4-2)17(15,16)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)", "smiles": "CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)O"}, {"compound_id": 3224057, "pref_name": "4,4'-DIBROMOBENZOPHENONE", "inchikey": "LFABNOYDEODDFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Br2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H", "smiles": "Brc1ccc(cc1)C(=O)c1ccc(Br)cc1"}, {"compound_id": 3211323, "pref_name": "STANNANE,(P-NITROPHENOXY)TRIBUTYL-", "inchikey": "SWZPSYJFHVBDSY-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H5NO3.3C4H9.Sn/c8-6-3-1-5(2-4-6)7(9)10;3*1-3-4-2;/h1-4,8H;3*1,3-4H2,2H3;/q;;;;+1/p-1", "smiles": "CCCC[Sn](|[O]c1ccc(cc1)[N+]([O-])=O)(CCCC)CCCC"}, {"compound_id": 3431102, "pref_name": "(E)-N'-(2-ETHOXYBENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "WAFHBRSLNGYCQP-GZTJUZNOSA-N", "inchi": "InChI=1S/C15H15N3O2/c1-2-20-14-6-4-3-5-13(14)11-17-18-15(19)12-7-9-16-10-8-12/h3-11H,2H2,1H3,(H,18,19)/b17-11+", "smiles": "CCOc1ccccc1\\C=N\\NC(=O)c2ccncc2"}, {"compound_id": 3449805, "pref_name": "(S)-1-(2,6-DIETHYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "LSQWXKRAGBNFPC-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H24N2O/c1-4-15-12-9-13-16(5-2)18(15)21-19(22)20-14(3)17-10-7-6-8-11-17/h6-14H,4-5H2,1-3H3,(H2,20,21,22)/t14-/m0/s1", "smiles": "CCc1cccc(CC)c1NC(=O)N[C@@H](C)c2ccccc2"}, {"compound_id": 2321786, "pref_name": "CYCRIMINE", "inchikey": "SWRUZBWLEWHWRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2", "smiles": "OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1"}, {"compound_id": 3432599, "pref_name": "DINOSEB", "inchikey": "OWZPCEFYPSAJFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3", "smiles": "CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3246190, "pref_name": "(2S)-3-(4-{[(2S)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-1-BENZOPYRAN-2-YL]METHOXY}PHENYL)-2-(HYDROXYSULFANYL)PROPANECARBONYL ISOCYANATE", "inchikey": "HMEBITABBUPZPK-RDPSFJRHSA-N", "inchi": "InChI=1S/C24H27NO6S/c1-14-15(2)22-19(16(3)21(14)27)9-10-24(4,31-22)12-30-18-7-5-17(6-8-18)11-20(32-29)23(28)25-13-26/h5-8,20,27,29H,9-12H2,1-4H3/t20-,24-/m0/s1", "smiles": "Cc1c(C)c2c(CC[C@@](C)(COc3ccc(cc3)C[C@@H](C(=O)N=C=O)SO)O2)c(C)c1O"}, {"compound_id": 3202072, "pref_name": "TRANS-4,5-DIHYDROXY-1,2-DITHIANE", "inchikey": "YPGMOWHXEQDBBV-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2", "smiles": "OC1CSSCC1O"}, {"compound_id": 3429203, "pref_name": "6-CHLORO-1-NAPHTHALEN-1-YLMETHYL-1,3-DIHYDRO-BENZOIMIDAZOL-2-ONE ", "inchikey": "LFXDSIHELZJCMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN2O/c19-14-8-9-16-17(10-14)21(18(22)20-16)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10H,11H2,(H,20,22)", "smiles": "Oc1nc2ccc(Cl)cc2n1Cc3cccc4ccccc34"}, {"compound_id": 3211274, "pref_name": "ALLYL ALCOHOL", "inchikey": "XXROGKLTLUQVRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2", "smiles": "OCC=C"}, {"compound_id": 3245376, "pref_name": "10-CARBOXYMETHYL-9-ACRIDANONE", "inchikey": "UOMKBIIXHQIERR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)", "smiles": "[Na+].[O-]C(=O)CN1c2ccccc2C(=O)c3ccccc13"}, {"compound_id": 3449806, "pref_name": "(+)-(R)-1-(2,5-DI-TERT-BUTYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "NIGLUZQDBWZGOF-MRXNPFEDSA-N", "inchi": "InChI=1S/C23H32N2O/c1-16(17-11-9-8-10-12-17)24-21(26)25-20-15-18(22(2,3)4)13-14-19(20)23(5,6)7/h8-16H,1-7H3,(H2,24,25,26)/t16-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cc(ccc1C(C)(C)C)C(C)(C)C)c2ccccc2"}, {"compound_id": 3455134, "pref_name": "N-(2-CHLORO-4-(2-CHLORO-1,1,2-TRIFLUOROETHYLTHIO)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "VQXGNWBYRQGHJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Cl2F5N2O2S/c17-8-6-7(28-16(22,23)14(18)21)4-5-11(8)24-15(27)25-13(26)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,24,25,26,27)", "smiles": "FC(Cl)C(F)(F)Sc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Cl)c1"}, {"compound_id": 3451223, "pref_name": "1-[3-METHYL-2-(4-BROMOPHENYLDIAZENYL)-2H-AZIREN-2-YL]ETHANONE", "inchikey": "LGEJFUHKSVANTM-CCEZHUSRSA-N", "inchi": "InChI=1S/C11H10BrN3O/c1-7-11(13-7,8(2)16)15-14-10-5-3-9(12)4-6-10/h3-6H,1-2H3/b15-14+", "smiles": "CC(=O)C1(N=Nc2ccc(Br)cc2)N=C1C"}, {"compound_id": 3255212, "pref_name": "DIBUTYL[N-(CARBOXYMETHYL)-N-(2-HYDROXYETHYL)GLYCINATO(2-)]TIN", "inchikey": "VCLJYKDNLQXFRL-UHFFFAOYSA-L", "inchi": "InChI=1S/C6H11NO5.2C4H9.Sn/c8-2-1-7(3-5(9)10)4-6(11)12;2*1-3-4-2;/h8H,1-4H2,(H,9,10)(H,11,12);2*1,3-4H2,2H3;/q;;;+2/p-2", "smiles": "CCCC[Sn]|1(|[O]C(=O)CN(CCO)CC([O]|1)=O)CCCC"}, {"compound_id": 3249091, "pref_name": "BM 12434", "inchikey": "ARFNSMYWLYZEPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O3/c26-19(17-28-23-8-4-7-22-21(23)9-12-24-22)15-25-13-10-18(11-14-25)16-27-20-5-2-1-3-6-20/h1-9,12,18-19,24,26H,10-11,13-17H2", "smiles": "OC(COc1cccc2[nH]ccc12)CN3CCC(CC3)COc4ccccc4"}, {"compound_id": 3248778, "pref_name": "4,4-BIS(4-FLUOROPHENYL)BUTYRIC ACID", "inchikey": "CZNWJIAAVVXYFS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14F2O2/c17-13-5-1-11(2-6-13)15(9-10-16(19)20)12-3-7-14(18)8-4-12/h1-8,15H,9-10H2,(H,19,20)", "smiles": "O=C(O)CCC(C1=CC=C(F)C=C1)C2=CC=C(F)C=C2"}, {"compound_id": 3216388, "pref_name": "[10,13-DIMETHYL-17-(1-OXIDOPYRIDIN-1-IUM-3-YL)-2,3,4,7,8,9,11,12,14,15-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL] HYDROGEN SULFATE", "inchikey": "AEEMBGRHVQPUBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO5S/c1-23-11-9-18(30-31(27,28)29)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(26)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,27,28,29)", "smiles": "CC12CCC(CC1=CCC1C3CC=C(c4cccn(=O)c4)C3(C)CCC21)OS(=O)(=O)O"}, {"compound_id": 2320142, "pref_name": "ANILERIDINE", "inchikey": "LKYQLAWMNBFNJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3", "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1"}, {"compound_id": 3218730, "pref_name": "1,2,3,4,5,6,7,8-OCTAHYDRO-7-ISOPROPYL-1,4-DIMETHYLAZULENE, DIDEHYDRO DERIVATIVE.", "inchikey": "XURCUMFVQKJMJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-13H,5-9H2,1-4H3", "smiles": "CC(C)C1CCC(C)C2=C(C1)C(C)CC2"}, {"compound_id": 3445068, "pref_name": "DIBENZYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "PBIDYGIEBOUNPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H27ClN2O4S/c1-20-27(31(36)38-17-22-9-5-3-6-10-22)29(26-19-40-30(35-26)24-13-15-25(33)16-14-24)28(21(2)34-20)32(37)39-18-23-11-7-4-8-12-23/h3-16,19,29,34H,17-18H2,1-2H3", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)OCc2ccccc2)c3csc(n3)c4ccc(Cl)cc4)C(=O)OCc5ccccc5"}, {"compound_id": 3234018, "pref_name": "4-PENTYLPYRIDINE", "inchikey": "ABJVUPUJUGBUMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-2-3-4-5-10-6-8-11-9-7-10/h6-9H,2-5H2,1H3", "smiles": "CCCCCc1ccncc1"}, {"compound_id": 3450458, "pref_name": "BIPHENYL-4-YL((2S,3R)-3-(4-(DIMETHYLAMINO)PHENYL)OXIRAN-2-YL)METHANONE", "inchikey": "BXYOSJJYZBZLGY-DHIUTWEWSA-N", "inchi": "InChI=1S/C23H21NO2/c1-24(2)20-14-12-19(13-15-20)22-23(26-22)21(25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-15,22-23H,1-2H3/t22-,23-/m1/s1", "smiles": "CN(C)c1ccc(cc1)[C@H]2O[C@@H]2C(=O)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3207971, "pref_name": "TRIS(6-METHYLHEPTYL)AMINE", "inchikey": "YKGBNAGNNUEZQC-UHFFFAOYSA-N", "inchi": "InChI=1/C24H51N/c1-22(2)16-10-7-13-19-25(20-14-8-11-17-23(3)4)21-15-9-12-18-24(5)6/h22-24H,7-21H2,1-6H3", "smiles": "N(CCCCCC(C)C)(CCCCCC(C)C)CCCCCC(C)C"}, {"compound_id": 3214949, "pref_name": "BENZAMIDE, 3,3'-[(2,5-DICHLORO-1,4-PHENYLENE)BIS[IMINO(1-ACETYL-2-OXO-2,1-ETHANEDIYL)-2,1-DIAZENEDIYL]]BIS[4-CHLORO-N-(5-CHLORO-2-METHYLPHENYL)-", "inchikey": "ADHAFJLXGIAZAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H32Cl6N8O6/c1-19-5-9-25(43)15-31(19)49-39(59)23-7-11-27(45)35(13-23)53-55-37(21(3)57)41(61)51-33-17-30(48)34(18-29(33)47)52-42(62)38(22(4)58)56-54-36-14-24(8-12-28(36)46)40(60)50-32-16-26(44)10-6-20(32)2/h5-18,37-38H,1-4H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)", "smiles": "CC(=O)C(N=Nc1cc(ccc1Cl)C(=O)Nc1cc(Cl)ccc1C)C(=O)Nc1cc(Cl)c(NC(=O)C(N=Nc2cc(ccc2Cl)C(=O)Nc2cc(Cl)ccc2C)C(C)=O)cc1Cl"}, {"compound_id": 3239680, "pref_name": "2-[4-(METHANESULFONYL)PHENYL]-1-(6-METHYLPYRIDIN-3-YL)ETHAN-1-ONE", "inchikey": "YBFHILNBYXCJKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3S/c1-11-3-6-13(10-16-11)15(17)9-12-4-7-14(8-5-12)20(2,18)19/h3-8,10H,9H2,1-2H3", "smiles": "Cc1ccc(cn1)C(=O)Cc1ccc(cc1)S(C)(=O)=O"}, {"compound_id": 3444808, "pref_name": "2-METHOXY-5-(((4-METHOXYPHENYL)(4-METHYLBENZYL)AMINO)METHYL)PHENOL", "inchikey": "SGSKFSTWXGNQCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25NO3/c1-17-4-6-18(7-5-17)15-24(20-9-11-21(26-2)12-10-20)16-19-8-13-23(27-3)22(25)14-19/h4-14,25H,15-16H2,1-3H3", "smiles": "COc1ccc(cc1)N(Cc2ccc(C)cc2)Cc3ccc(OC)c(O)c3"}, {"compound_id": 3212718, "pref_name": "4,4,6-TRIMETHYLBICYCLO[4.2.0]OCTAN-2-OL", "inchikey": "QBYGJIFLSINRLO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-10(2)6-9(12)8-4-5-11(8,3)7-10/h8-9,12H,4-7H2,1-3H3", "smiles": "OC1CC(C)(C)CC2(C)CCC12"}, {"compound_id": 3216868, "pref_name": "PYRIDINE, 2-(2-PHENYLETHYL)-", "inchikey": "NIJWAAUHTPDGOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h1-8,11H,9-10H2", "smiles": "C(Cc1ccccn1)c2ccccc2"}, {"compound_id": 3209039, "pref_name": "(E)-3-ISOBUTYLIDENEPHTHALIDE", "inchikey": "LYSNVWBBICAAMS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-8H,1-2H3", "smiles": "O=C1OC(=CC(C)C)C=2C=CC=CC12"}, {"compound_id": 3460585, "pref_name": "1-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)-3-(4-(4-METHYLPIPERAZINE-1-CARBONYL)PHENYL)UREA", "inchikey": "FUNZCQJBMZTXGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClF3N4O2/c1-27-8-10-28(11-9-27)18(29)13-2-4-14(5-3-13)25-19(30)26-15-6-7-17(21)16(12-15)20(22,23)24/h2-7,12H,8-11H2,1H3,(H2,25,26,30)", "smiles": "CN1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2"}, {"compound_id": 3250517, "pref_name": "JWH-019", "inchikey": "PALJPGHWDUHUPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25NO/c1-2-3-4-9-17-26-18-23(21-14-7-8-16-24(21)26)25(27)22-15-10-12-19-11-5-6-13-20(19)22/h5-8,10-16,18H,2-4,9,17H2,1H3", "smiles": "CCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12"}, {"compound_id": 3427092, "pref_name": "METHYLENEDIOXYMETHAMPHETAMINE", "inchikey": "SHXWCVYOXRDMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3", "smiles": "CNC(C)Cc1ccc2OCOc2c1"}, {"compound_id": 3248534, "pref_name": "DICHLOROVIOLANTHRENE-5,10-DIONE", "inchikey": "VEPZHFUVRQKTMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H14Cl2O2/c35-31-29-16-6-2-4-8-21(16)34(38)24-14-11-19-18-10-13-23-26-17(15-5-1-3-7-20(15)33(23)37)9-12-22(25(18)26)30(32(31)36)27(19)28(24)29/h1-14H", "smiles": "Clc1c(Cl)c2c3ccc4c5ccccc5C(=O)c6ccc(c7ccc8C(=O)c9ccccc9c1c8c27)c3c46"}, {"compound_id": 3216637, "pref_name": "TETRAHYDRO-4,6,6-TRIMETHYL-2H-PYRAN-2-ONE", "inchikey": "LEEUQHSCWHVZQP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-6-4-7(9)10-8(2,3)5-6/h6H,4-5H2,1-3H3", "smiles": "O=C1OC(C)(C)CC(C)C1"}, {"compound_id": 3229659, "pref_name": "(S)-2-AMINO-3-BENZYLTHIO-N-(4-NITROPHENYL)PROPIONAMIDE", "inchikey": "HOZQMLJHNCMSRC-OAHLLOKOSA-N", "inchi": "InChI=1/C16H17N3O3S/c17-15(11-23-10-12-4-2-1-3-5-12)16(20)18-13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11,17H2,(H,18,20)", "smiles": "N[C@H](CSCc1ccccc1)C(=O)Nc2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3253204, "pref_name": "TRITYLOLMESARTAN MEDOXOMIL", "inchikey": "IJOPLMOXIPGJIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H44N6O6/c1-5-17-41-49-43(47(3,4)57)42(45(55)58-31-40-32(2)59-46(56)60-40)53(41)30-33-26-28-34(29-27-33)38-24-15-16-25-39(38)44-50-51-52-54(44)48(35-18-9-6-10-19-35,36-20-11-7-12-21-36)37-22-13-8-14-23-37/h6-16,18-29,57H,5,17,30-31H2,1-4H3", "smiles": "CCCc1nc(c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(cc1)-c1ccccc1-c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)O"}, {"compound_id": 3219584, "pref_name": "SODIUM DOCOSYL SULPHATE", "inchikey": "CVPADSYHPKIYAH-UHFFFAOYSA-M", "inchi": "InChI=1/C22H46O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27(23,24)25;/h2-22H2,1H3,(H,23,24,25);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3456951, "pref_name": "4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "BPQBPTVJGWNCRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3S/c1-7-15-11(12(19-7)13(14)16)8-4-5-9(17-2)10(6-8)18-3/h4-6H,1-3H3,(H2,14,16)", "smiles": "COc1ccc(cc1OC)c2nc(C)sc2C(=O)N"}, {"compound_id": 3460325, "pref_name": "1-(3-CHLORO-2-(4-(DIMETHYLAMINO)PHENYL)-4-OXOAZETIDIN-1-YL)-3-(2-OXO-2-(10H-PHENOTHIAZIN-10-YL)ETHYL)UREA", "inchikey": "OORTWMJYYANUNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24ClN5O3S/c1-30(2)17-13-11-16(12-14-17)24-23(27)25(34)32(24)29-26(35)28-15-22(33)31-18-7-3-5-9-20(18)36-21-10-6-4-8-19(21)31/h3-14,23-24H,15H2,1-2H3,(H2,28,29,35)", "smiles": "CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35"}, {"compound_id": 3431241, "pref_name": "4-(5-METHYL-3-PHENYL-1H-INDOL-2-YL)BENZENESULFONAMIDE", "inchikey": "WLEHIXRTLHNISS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N2O2S/c1-14-7-12-19-18(13-14)20(15-5-3-2-4-6-15)21(23-19)16-8-10-17(11-9-16)26(22,24)25/h2-13,23H,1H3,(H2,22,24,25)", "smiles": "Cc1ccc2[nH]c(c3ccc(cc3)S(=O)(=O)N)c(c4ccccc4)c2c1"}, {"compound_id": 3194316, "pref_name": "3-[BIS(2-METHOXYETHOXY)METHYLSILYL]PROPYL METHACRYLATE", "inchikey": "IQNCMVGYSANBSP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O6Si/c1-13(2)14(15)18-7-6-12-21(5,19-10-8-16-3)20-11-9-17-4/h1,6-12H2,2-5H3", "smiles": "O=C(OCCC[Si](OCCOC)(OCCOC)C)C(=C)C"}, {"compound_id": 2127950, "pref_name": "PUMOSETRAG", "inchikey": "AFUWQWYPPZFWCO-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/t12-/m0/s1", "smiles": "O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O"}, {"compound_id": 3195782, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, BIS(1-METHYLETHYL) ESTER", "inchikey": "FNMTVMWFISHPEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O4/c1-7(2)13-9(11)5-6-10(12)14-8(3)4/h5-8H,1-4H3/b6-5-", "smiles": "CC(C)OC(=O)/C=CC(=O)OC(C)C"}, {"compound_id": 3454584, "pref_name": "N-(1-((PHENYLIMINO)METHYL)IMIDAZOLIDIN-2-YLIDENE)CYANAMIDE", "inchikey": "OQBVHLLTRFBQIN-OQLLNIDSSA-N", "inchi": "InChI=1S/C11H11N5/c12-8-14-11-13-6-7-16(11)9-15-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H,13,14)/b15-9+", "smiles": "N#C\\N=C/1\\NCCN1\\C=N\\c2ccccc2"}, {"compound_id": 3450232, "pref_name": "2-(3-CHLORO-2,4,5-TRIFLUOROPHENYL)-6-METHYLBENZO[D]OXAZOLE", "inchikey": "QLLHRHMNGASHLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClF3NO/c1-6-2-3-9-10(4-6)20-14(19-9)7-5-8(16)13(18)11(15)12(7)17/h2-5H,1H3", "smiles": "Cc1ccc2nc(oc2c1)c3cc(F)c(F)c(Cl)c3F"}, {"compound_id": 3458545, "pref_name": "5-ETHYL-1-ISOPROPOXY-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "KNBNUENTYIAJCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3S/c1-4-12-13(18)16-15(19)17(20-10(2)3)14(12)21-11-8-6-5-7-9-11/h5-10H,4H2,1-3H3,(H,16,18,19)", "smiles": "CCC1=C(Sc2ccccc2)N(OC(C)C)C(=O)NC1=O"}, {"compound_id": 3427402, "pref_name": "3-((3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)(3-(4-BENZYLPHENOXY)PHENYL)AMINO)-1,1,1-TRIFLUOROPROPAN-2-OL ", "inchikey": "IHIYFJDDNDBOQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H26F7NO3/c32-29(33)31(37,38)42-27-11-4-8-23(17-27)19-39(20-28(40)30(34,35)36)24-9-5-10-26(18-24)41-25-14-12-22(13-15-25)16-21-6-2-1-3-7-21/h1-15,17-18,28-29,40H,16,19-20H2", "smiles": "OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3ccc(Cc4ccccc4)cc3)c2)C(F)(F)F"}, {"compound_id": 3208735, "pref_name": "RANITIDINE TP 44", "inchikey": "DTBBXLXFWANOCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c1-9(2)5-7-3-4-8(6-10)11-7/h3-4,6H,5H2,1-2H3", "smiles": "CN(C)Cc1ccc(C=O)o1"}, {"compound_id": 3240688, "pref_name": "2',3'-DIMETHOXYCINNAMIC ACID", "inchikey": "QAXPUWGAGVERSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)", "smiles": "O=C(O)C=CC=1C=CC=C(OC)C1OC"}, {"compound_id": 3427934, "pref_name": "(E)-3-[4-(3,4-DICHLORO-BENZENESULFONYLAMINO)-PHENYL]-N-HYDROXY-ACRYLAMIDE ", "inchikey": "WAJRLVVOBKIZMX-FPYGCLRLSA-N", "inchi": "InChI=1S/C15H12Cl2N2O4S/c16-13-7-6-12(9-14(13)17)24(22,23)19-11-4-1-10(2-5-11)3-8-15(20)18-21/h1-9,19,21H,(H,18,20)/b8-3+", "smiles": "ONC(=O)\\C=C\\c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1"}, {"compound_id": 3227799, "pref_name": "4,5-DIMETHYL-2-BENZYL-1,3-DIOXOLAN", "inchikey": "VMVFTCHLZRRVDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-9-10(2)14-12(13-9)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3", "smiles": "CC1C(OC(O1)CC2=CC=CC=C2)C;CC1OC(Cc2ccccc2)OC1C"}, {"compound_id": 3217377, "pref_name": "POLY[OXY(METHYL-1,2-ETHANEDIYL)], .ALPHA.,.ALPHA.'-(2,2-DIMETHYL-1,3-PROPANEDIYL)BIS[.OMEGA.-HYDROXY-", "inchikey": "TXQSSRQPVYENEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O4/c1-11(2,9-14-7-3-5-12)10-15-8-4-6-13/h12-13H,3-10H2,1-2H3", "smiles": "CC(C)(COCCCO)COCCCO"}, {"compound_id": 3451501, "pref_name": "(E)-2-AMINO-8-(4-HYDROXY-3-METHOXYBENZYLIDENE)-4-(4-HYDROXY-3-METHOXYPHENYL)-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILES", "inchikey": "JATJEKVFECUQNF-MHWRWJLKSA-N", "inchi": "InChI=1S/C25H24N2O5/c1-30-21-11-14(6-8-19(21)28)10-16-4-3-5-17-23(18(13-26)25(27)32-24(16)17)15-7-9-20(29)22(12-15)31-2/h6-12,23,28-29H,3-5,27H2,1-2H3/b16-10+", "smiles": "COc1cc(\\C=C\\2/CCCC3=C2OC(=C(C#N)C3c4ccc(O)c(OC)c4)N)ccc1O"}, {"compound_id": 3216429, "pref_name": "1H,5H-CYCLOPENTA[3,4][1]BENZOPYRANO[6,7,8-IJ]QUINOLIZIN-12(9H)-ONE, 2,3,6,7,10,11-HEXAHYDRO-", "inchikey": "LLSRPENMALNOFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2", "smiles": "O=c1oc2c3CCCN4CCCc(cc2c2c1CCC2)c34"}, {"compound_id": 3244521, "pref_name": "ANAZOCINE", "inchikey": "YFFNPIAPUDUYAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO/c1-17-11-14-9-6-10-15(12-17)16(14,18-2)13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3", "smiles": "COC1(C2CCCC1CN(C)C2)c3ccccc3"}, {"compound_id": 3198356, "pref_name": "THIOBENZOIC ACID, ANHYDROSULPHIDE WITH O,O-DIETHYL DITHIOPHOSPHORATE", "inchikey": "AHBICOVYCZVUHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15O3PS2/c1-3-13-15(16,14-4-2)17-11(12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3", "smiles": "CCOP(=S)(OCC)SC(=O)c1ccccc1"}, {"compound_id": 3436990, "pref_name": "2-AMINO-4-(2-(4-CHLOROPHENYL)-1H-INDOL-3-YL)-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "UFDSODACQKNMCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18ClN3O2/c25-14-10-8-13(9-11-14)23-21(15-4-1-2-5-17(15)28-23)20-16(12-26)24(27)30-19-7-3-6-18(29)22(19)20/h1-2,4-5,8-11,20,28H,3,6-7,27H2", "smiles": "NC1=C(C#N)C(C2=C(CCCC2=O)O1)c3c([nH]c4ccccc34)c5ccc(Cl)cc5"}, {"compound_id": 2321837, "pref_name": "AFTOBETIN", "inchikey": "NRZNTGUFHSJBTD-HKOYGPOVSA-N", "inchi": "InChI=1S/C26H32N2O5/c1-30-11-12-31-13-14-32-15-16-33-26(29)24(20-27)18-21-5-6-23-19-25(8-7-22(23)17-21)28-9-3-2-4-10-28/h5-8,17-19H,2-4,9-16H2,1H3/b24-18+", "smiles": "COCCOCCOCCOC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1"}, {"compound_id": 3434861, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPANE-1,2-DIOL", "inchikey": "JRKSKSQHBDTNPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl2N3O3/c18-12-1-3-13(4-2-12)25-14-5-6-15(16(19)7-14)17(24,9-23)8-22-11-20-10-21-22/h1-7,10-11,23-24H,8-9H2", "smiles": "OCC(O)(Cn1cncn1)c2ccc(Oc3ccc(Cl)cc3)cc2Cl"}, {"compound_id": 3208055, "pref_name": "LY294002", "inchikey": "CZQHHVNHHHRRDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2", "smiles": "O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12"}, {"compound_id": 3199811, "pref_name": "3-HEXEN-1-OL, 2-ETHYL-2-(3-METHYL-2-BUTEN-1-YL)-", "inchikey": "FVVHZRFAPSXWTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c1-5-7-9-13(6-2,11-14)10-8-12(3)4/h7-9,14H,5-6,10-11H2,1-4H3", "smiles": "CC/C=C/C(CC)(CO)CC=C(C)C"}, {"compound_id": 3429266, "pref_name": "[2-(2,6-DIMETHOXYPHENOXY)ETHYL]-{2-[2-(4-METHYL-BENZYLOXY)PHENOXY]ETHYL}AMINE ", "inchikey": "HSFCJJXHMJXZAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31NO5/c1-20-11-13-21(14-12-20)19-32-23-8-5-4-7-22(23)30-17-15-27-16-18-31-26-24(28-2)9-6-10-25(26)29-3/h4-14,27H,15-19H2,1-3H3", "smiles": "COc1cccc(OC)c1OCCNCCOc2ccccc2OCc3ccc(C)cc3"}, {"compound_id": 3255562, "pref_name": "1,3,5-TRIBROMO-2-METHOXY-4-METHYLBENZENE", "inchikey": "NMPPAMFEYWGNCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Br3O/c1-4-5(9)3-6(10)8(12-2)7(4)11/h3H,1-2H3", "smiles": "COc1c(Br)cc(Br)c(C)c1Br"}, {"compound_id": 3205868, "pref_name": "ETHYL 2-FORMYL-3-(6-METHYL-3-PYRIDYL)PROPIONATE", "inchikey": "IIOWETJNAPDAGC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NO3/c1-3-16-12(15)11(8-14)6-10-5-4-9(2)13-7-10/h4-5,7-8,11H,3,6H2,1-2H3", "smiles": "O=CC(C(=O)OCC)CC1=CN=C(C=C1)C"}, {"compound_id": 3243483, "pref_name": "1-METHYLUNDECYL METHACRYLATE", "inchikey": "VLBQNOGWIOSMAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O2/c1-5-6-7-8-9-10-11-12-13-15(4)18-16(17)14(2)3/h15H,2,5-13H2,1,3-4H3", "smiles": "O=C(OC(C)CCCCCCCCCC)C(=C)C"}, {"compound_id": 3213258, "pref_name": "PHENOL, 2-(PHENYLMETHYL)-", "inchikey": "CDMGNVWZXRKJNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9,14H,10H2", "smiles": "Oc1ccccc1Cc1ccccc1"}, {"compound_id": 3456126, "pref_name": "(E)-3-(4-HYDROXYPHENYL)-1-(5-ISOBUTYLPYRAZIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "YUXBARAKKNGZSH-VMPITWQZSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-12(2)9-14-10-19-16(11-18-14)17(21)8-5-13-3-6-15(20)7-4-13/h3-8,10-12,20H,9H2,1-2H3/b8-5+", "smiles": "CC(C)Cc1cnc(cn1)C(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3442202, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-METHYL-2-(NITROMETHYLENE)OCTAHYDRO-1H-CYCLOPENTA[D]PYRIMIDINE", "inchikey": "KBVJIUIXNDGSBY-NTEUORMPSA-N", "inchi": "InChI=1S/C15H19ClN4O2/c1-10-2-4-12-7-18-14(9-20(21)22)19(15(10)12)8-11-3-5-13(16)17-6-11/h3,5-6,9-10,12,15,18H,2,4,7-8H2,1H3/b14-9+", "smiles": "CC1CCC2CN\\C(=C/[N+](=O)[O-])\\N(Cc3ccc(Cl)nc3)C12"}, {"compound_id": 3429450, "pref_name": "DEHYDROISO-ALPHA-LAPACHONE", "inchikey": "ZDMOREUAQLXRCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c1-8(2)12-7-11-13(16)9-5-3-4-6-10(9)14(17)15(11)18-12/h3-6,12H,1,7H2,2H3", "smiles": "CC(=C)C1CC2=C(O1)C(=O)c3ccccc3C2=O"}, {"compound_id": 2124984, "pref_name": "PINACIDIL", "inchikey": "IVVNZDGDKPTYHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)", "smiles": "CC(N/C(=N\\C#N)Nc1ccncc1)C(C)(C)C"}, {"compound_id": 3209233, "pref_name": "6'-(DIETHYLAMINO)-2'-(OCTYLAMINO)SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "NMDQDUHQWBIVNL-UHFFFAOYSA-N", "inchi": "InChI=1/C32H38N2O3/c1-4-7-8-9-10-13-20-33-23-16-19-29-28(21-23)32(26-15-12-11-14-25(26)31(35)37-32)27-18-17-24(22-30(27)36-29)34(5-2)6-3/h11-12,14-19,21-22,33H,4-10,13,20H2,1-3H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)NCCCCCCCC)N(CC)CC)C=5C=CC=CC15"}, {"compound_id": 2127587, "pref_name": "ODIPARCIL", "inchikey": "JRHNIQQUVJOPQC-AQNFWKISSA-N", "inchi": "InChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15-/m1/s1", "smiles": "Cc1cc(=O)oc2cc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12"}, {"compound_id": 3257285, "pref_name": "TETRA[CARBONATO(2-)]DIHYDROXYPENTAMAGNESIUM", "inchikey": "SHYZNAKWIGGTLZ-UHFFFAOYSA-D", "inchi": "InChI=1S/4CH2O3.5Mg.2H2O/c4*2-1(3)4;;;;;;;/h4*(H2,2,3,4);;;;;;2*1H2/q;;;;5*+2;;/p-10", "smiles": "O[Mg]OC(=O)O[Mg]OC(=O)O[Mg]OC(=O)O[Mg]OC(=O)O[Mg]O"}, {"compound_id": 3218772, "pref_name": "MOQUIZONE", "inchikey": "VCRQLDNIOXNDMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O3/c24-19(14-21-10-12-26-13-11-21)23-15-22(16-6-2-1-3-7-16)20(25)17-8-4-5-9-18(17)23/h1-9H,10-15H2", "smiles": "[Cl-].O=C(CN1CCOCC1)N1CN(C(=O)c2ccccc12)c1ccccc1.[H+]"}, {"compound_id": 3426756, "pref_name": "SCH-58261", "inchikey": "UTLPKQYUXOEJIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)", "smiles": "Nc1nc2c(cnn2CCc3ccccc3)c4nc(nn14)c5occc5"}, {"compound_id": 3251950, "pref_name": "VINYL 3-CHLORO-2,2,3,3-TETRAFLUOROPROPIONATE", "inchikey": "HLZZKBZAPCCVIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3ClF4O2/c1-2-12-3(11)4(7,8)5(6,9)10/h2H,1H2", "smiles": "FC(F)(Cl)C(F)(F)C(=O)OC=C"}, {"compound_id": 3194255, "pref_name": "(8S-CIS)-8-ACETYL-10-[(3-AMINO-2,3,6-TRIDEOXY-A-L-ARABINO-HEXOPYRANOSYL)OXY]-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXYNAPHTHACENE-5,12-DIONE HYDROCHLORIDE", "inchikey": "GUGHGUXZJWAIAS-RBSGUPIDSA-N", "inchi": "InChI=1/C27H29NO10.ClH/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;1H", "smiles": "Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C"}, {"compound_id": 3434456, "pref_name": "(Z)-2-CHLORO-5-((2-(2-(4,5-DIMETHYLFURAN-2-YL)-1-NITROVINYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)PYRIDINE HYDROCHLORIC ACID SALT", "inchikey": "HMBQKQBEGAZMFS-ZTXYIFKNSA-N", "inchi": "InChI=1S/C17H17ClN4O3.ClH/c1-11-7-14(25-12(11)2)8-15(22(23)24)17-19-5-6-21(17)10-13-3-4-16(18)20-9-13;/h3-4,7-9H,5-6,10H2,1-2H3;1H/b15-8-;", "smiles": "Cl.Cc1oc(\\C=C(\\C2=NCCN2Cc3ccc(Cl)nc3)/[N+](=O)[O-])cc1C"}, {"compound_id": 2324417, "pref_name": "MITOQUINONE MESYLATE", "inchikey": "GVZFUVXPTPGOQT-UHFFFAOYSA-M", "inchi": "InChI=1S/C37H44O4P.CH4O3S/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32;1-5(2,3)4/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O.CS(=O)(=O)[O-]"}, {"compound_id": 3457785, "pref_name": "2-AMINO-5-(2-(2,5-DIFLUOROPHENYL)-4-OXOQUINAZOLIN-3(4H)-YL)-5-OXOPENTANOIC ACID", "inchikey": "RFMPQLKANHXCIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F2N3O4/c20-10-5-6-13(21)12(9-10)17-23-15-4-2-1-3-11(15)18(26)24(17)16(25)8-7-14(22)19(27)28/h1-6,9,14H,7-8,22H2,(H,27,28)", "smiles": "NC(CCC(=O)N1C(=O)c2ccccc2N=C1c3cc(F)ccc3F)C(=O)O"}, {"compound_id": 3451894, "pref_name": "HEXYLOXYMETHYL-4-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "UGRXNAZAMXGTMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O2.ClH/c1-2-3-4-5-10-17-12-15-8-6-13(7-9-15)11-14-16;/h6-9,11H,2-5,10,12H2,1H3;1H", "smiles": "[Cl-].CCCCCCOC[n+]1ccc(\\C=N\\O)cc1"}, {"compound_id": 3439828, "pref_name": "N-(3-((E)-3-(3-BROMO-2,4,6-TRIMETHOXYPHENYL)ACRYLOYL)PHENYL)-2-METHYLBENZAMIDE", "inchikey": "WGWTYFHSLJMYEH-OUKQBFOZSA-N", "inchi": "InChI=1S/C26H24BrNO5/c1-16-8-5-6-11-19(16)26(30)28-18-10-7-9-17(14-18)21(29)13-12-20-22(31-2)15-23(32-3)24(27)25(20)33-4/h5-15H,1-4H3,(H,28,30)/b13-12+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2cccc(NC(=O)c3ccccc3C)c2)c(OC)c1Br"}, {"compound_id": 3257887, "pref_name": "AMINOMALONONITRILE P-TOLUENESULPHONATE", "inchikey": "MEUWQVWJLLBVQI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8O3S.C3H3N3/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(6)2-5/h2-5H,1H3,(H,8,9,10);3H,6H2", "smiles": "Cc1ccc(cc1)S(=O)(=O)O.NC(C#N)C#N"}, {"compound_id": 3224048, "pref_name": "CARBONOTHIOIC DIHYDRAZIDE, 2,2'-DIPHENYL-", "inchikey": "BNSNUHPJRKTRNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)", "smiles": "S=C(NNc1ccccc1)NNc1ccccc1"}, {"compound_id": 3447831, "pref_name": "5-(2,6-DIFLUOROBENZYL)OXYMETHYL-5-METHYL-3-(3-METHYLTHIOPHEN-2-YL)-1,2-ISOXAZOLINE", "inchikey": "OPEJGICLTMWFNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17F2NO2S/c1-11-6-7-23-16(11)15-8-17(2,22-20-15)10-21-9-12-13(18)4-3-5-14(12)19/h3-7H,8-10H2,1-2H3", "smiles": "Cc1ccsc1C2=NOC(C)(COCc3c(F)cccc3F)C2"}, {"compound_id": 3448068, "pref_name": "2-(4-CHLORO-5-CYCLOPENTYLOXY-2-FLUOROPHENYL)-TETRAHYDRO-2H-PYRIDO[1,2-A]PYRAZINE-1,3(4H,6H)-DIONE", "inchikey": "URVYXOGAABCSIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClFN2O3/c20-13-9-14(21)16(10-17(13)26-12-5-1-2-6-12)23-18(24)11-22-8-4-3-7-15(22)19(23)25/h9-10,12,15H,1-8,11H2", "smiles": "Fc1cc(Cl)c(OC2CCCC2)cc1N3C(=O)CN4CCCCC4C3=O"}, {"compound_id": 3455258, "pref_name": "3-MESITYL-4-PROPIONYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "WFXFANBSVWHKKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O3/c1-5-15(21)18-17(16-13(3)10-12(2)11-14(16)4)19(22)23-20(18)8-6-7-9-20/h10-11H,5-9H2,1-4H3", "smiles": "CCC(=O)C1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C"}, {"compound_id": 2125965, "pref_name": "BESIFLOXACIN", "inchikey": "QFFGVLORLPOAEC-SNVBAGLBSA-N", "inchi": "InChI=1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)/t10-/m1/s1", "smiles": "N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1"}, {"compound_id": 3233000, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 3-AMINO-5-HYDROXY-", "inchikey": "VNWVMZDJPMCAKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO7S2/c11-8-4-7-5(2-10(8)20(16,17)18)1-6(3-9(7)12)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)", "smiles": "Nc1cc2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3249627, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N,N'-(2-CHLORO-1,4-PHENYLENE)BIS[4-[(2,5-DICHLOROPHENYL)AZO]-3-HYDROXY-", "inchikey": "IJBLMBVNVKWXHY-UHFFFAOYSA-N", "inchi": "InChI=1/C40H23Cl5N6O4/c41-22-9-12-29(43)33(17-22)48-50-35-25-7-3-1-5-20(25)15-27(37(35)52)39(54)46-24-11-14-32(31(45)19-24)47-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)51-49-34-18-23(42)10-13-30(34)44/h1-19,52-53H,(H,46,54)(H,47,55)", "smiles": "O=C(NC1=CC=C(NC(=O)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4Cl)=C2O)C(Cl)=C1)C5=CC=6C=CC=CC6C(N=NC7=CC(Cl)=CC=C7Cl)=C5O"}, {"compound_id": 3205436, "pref_name": "ETHYL PYRAZINECARBOXYLATE", "inchikey": "SZYQPTAROQANMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-2-11-7(10)6-5-8-3-4-9-6/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1nccnc1"}, {"compound_id": 3258511, "pref_name": "OXAZOLONE", "inchikey": "SJHPCNCNNSSLPL-NTMALXAHSA-N", "inchi": "InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-", "smiles": "CCO/C=C/1N=C(OC1=O)c1ccccc1"}, {"compound_id": 3233545, "pref_name": "PIRIFIBRATE HYDROCHLORIDE", "inchikey": "XVHPKZBGSLSNOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO4/c1-17(2,23-15-8-6-12(18)7-9-15)16(21)22-11-14-5-3-4-13(10-20)19-14/h3-9,20H,10-11H2,1-2H3", "smiles": "[Cl-].CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1.[H+]"}, {"compound_id": 3440902, "pref_name": "7-(4-METHOXYPHENYL)-2-(PHENYLAMINO)-7,8-DIHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "UKMUQDNLZFWJEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O2/c1-26-17-9-7-14(8-10-17)15-11-19-18(20(25)12-15)13-22-21(24-19)23-16-5-3-2-4-6-16/h2-10,13,15H,11-12H2,1H3,(H,22,23,24)", "smiles": "COc1ccc(cc1)C2CC(=O)c3cnc(Nc4ccccc4)nc3C2"}, {"compound_id": 3446615, "pref_name": "2-BROMO-3-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)PENTANAMIDE", "inchikey": "DXESLKPLXSFJJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrF3N3OS/c1-3-4(2)5(10)6(17)14-8-16-15-7(18-8)9(11,12)13/h4-5H,3H2,1-2H3,(H,14,16,17)", "smiles": "CCC(C)C(Br)C(=O)Nc1nnc(s1)C(F)(F)F"}, {"compound_id": 3439340, "pref_name": "2-BENZYL-4-(4-CHLOROPHENYL)-5-(2,4-DICHLOROPHENYL)-2H-1,2,3-TRIAZOLE", "inchikey": "UQQDHDHFGBCECR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Cl3N3/c22-16-8-6-15(7-9-16)20-21(18-11-10-17(23)12-19(18)24)26-27(25-20)13-14-4-2-1-3-5-14/h1-12H,13H2", "smiles": "Clc1ccc(cc1)c2nn(Cc3ccccc3)nc2c4ccc(Cl)cc4Cl"}, {"compound_id": 3224270, "pref_name": "2-[(BENZOYLOXY)METHYL]BENZOIC ACID", "inchikey": "QDENBWUYSUBCID-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12O4/c16-14(17)13-9-5-4-8-12(13)10-19-15(18)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)", "smiles": "O=C(O)C=1C=CC=CC1COC(=O)C=2C=CC=CC2"}, {"compound_id": 3236808, "pref_name": "M-FLUORO-2'-(M-FLUOROBENZOYL)BENZOHYDRAZIDE", "inchikey": "DJCSGSALPRONGK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10F2N2O2/c15-11-5-1-3-9(7-11)13(19)17-18-14(20)10-4-2-6-12(16)8-10/h1-8H,(H,17,19)(H,18,20)", "smiles": "O=C(NNC(=O)C=1C=CC=C(F)C1)C=2C=CC=C(F)C2"}, {"compound_id": 3260596, "pref_name": "9-(2-CARBOXYPHENYL)-3,6-BIS(ETHYLAMINO)XANTHYLIUM CHLORIDE", "inchikey": "WUWVJHQLLYTZMT-UHFFFAOYSA-M", "inchi": "InChI=1/C24H22N2O3.ClH/c1-3-25-15-9-11-19-21(13-15)29-22-14-16(26-4-2)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;/h5-14,25-26H,3-4H2,1-2H3;1H", "smiles": "[Cl-].O=C(O)C=1C=CC=CC1C=2C=3C=CC(=CC3[O+]=C4C=C(C=CC42)NCC)NCC"}, {"compound_id": 3224642, "pref_name": "2-BROMOOCTANOIC ACID", "inchikey": "GTGTXZRPJHDASG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15BrO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)", "smiles": "O=C(O)C(Br)CCCCCC"}, {"compound_id": 3250266, "pref_name": "2,6-DIMETHYLOCT-7-EN-4-ONE", "inchikey": "VUSBHGLIAQXBSW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8-9H,1,6-7H2,2-4H3", "smiles": "O=C(CC(C=C)C)CC(C)C"}, {"compound_id": 3457802, "pref_name": "O-BENZOYL-N'-[(1E)-2-HYDROXYPHENYLMETHYLIDENE]BENZOHY-DRAZIDE", "inchikey": "RXNITLLDQJRERE-HYARGMPZSA-N", "inchi": "InChI=1S/C21H16N2O3/c24-19-13-7-4-10-16(19)14-22-23-21(26)18-12-6-5-11-17(18)20(25)15-8-2-1-3-9-15/h1-14,24H,(H,23,26)/b22-14+", "smiles": "Oc1ccccc1\\C=N\\NC(=O)c2ccccc2C(=O)c3ccccc3"}, {"compound_id": 3447655, "pref_name": "3-EPICARYOPTIN", "inchikey": "QVORLEZTALRJNW-WBTQUOTHSA-N", "inchi": "InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20+,21+,22+,23+,24+,25+,26-/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CC[C@H](OC(=O)C)[C@]23CO3)[C@@]1(C)[C@@H]4C[C@H]5C=CO[C@H]5O4"}, {"compound_id": 3224782, "pref_name": "[1,1'-BICYCLOPENTYL]-2-ONE", "inchikey": "CWZGKTMWPFTJCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c11-10-7-3-6-9(10)8-4-1-2-5-8/h8-9H,1-7H2", "smiles": "O=C1CCCC1C2CCCC2"}, {"compound_id": 3253203, "pref_name": "SODIUM TRIMETAPHOSPHATE", "inchikey": "UGTZMIPZNRIWHX-UHFFFAOYSA-K", "inchi": "InChI=1S/3Na.H3O9P3/c;;;1-10(2)7-11(3,4)9-12(5,6)8-10/h;;;(H,1,2)(H,3,4)(H,5,6)/q3*+1;/p-3", "smiles": "[Na+].[Na+].[Na+].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1"}, {"compound_id": 3237872, "pref_name": "O-METHYLBENZYL ACETATE", "inchikey": "BKKDUUVBVHYZFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8-5-3-4-6-10(8)7-12-9(2)11/h3-6H,7H2,1-2H3", "smiles": "CC(=O)OCc1ccccc1C"}, {"compound_id": 3197182, "pref_name": "(R)-3-AMINOPYRROLIDINE", "inchikey": "QJPWUUJVYOJNMH-VKHMYHEASA-N", "inchi": "InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1", "smiles": "N[C@H]1CCOC1=O"}, {"compound_id": 3223419, "pref_name": "1-(2,2-DICHLORO-1,1-DIFLUOROETHOXY)-4-ISOCYANATOBENZENE", "inchikey": "QHTKVCGDWAOTGS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H5Cl2F2NO2/c10-8(11)9(12,13)16-7-3-1-6(2-4-7)14-5-15/h1-4,8H", "smiles": "O=C=NC1=CC=C(OC(F)(F)C(Cl)Cl)C=C1"}, {"compound_id": 3253219, "pref_name": "(2S-CIS)-7,8-EPOXY-2-METHYLOCTADECANE", "inchikey": "HFOFYNMWYRXIBP-MUMRKEEXSA-N", "inchi": "InChI=1/C19H38O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h17-19H,4-16H2,1-3H3", "smiles": "CCCCCCCCCCC1O[C@@H]1CCCCC(C)C"}, {"compound_id": 3449535, "pref_name": "4-(2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOL-4-YL)-N,N-DIMETHYLANILINE", "inchikey": "DPGXDGSUWNJVNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F2N2O/c1-21(2)12-8-6-11(7-9-12)15-10-22-17(20-15)16-13(18)4-3-5-14(16)19/h3-9,15H,10H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3444706, "pref_name": "5-((3-METHYL-5-PHENYL-1H-PYRAZOL-1-YL)METHYL)-N-PROPYL-1,3,4-THIADIAZOL-2-AMINE", "inchikey": "JASNLIKUHXVUIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N5S/c1-3-9-17-16-19-18-15(22-16)11-21-14(10-12(2)20-21)13-7-5-4-6-8-13/h4-8,10H,3,9,11H2,1-2H3,(H,17,19)", "smiles": "CCCNc1nnc(Cn2nc(C)cc2c3ccccc3)s1"}, {"compound_id": 3247697, "pref_name": "4,4'-(1,4-PHENYLENEBIS(METHYLENE(ETHYLIMINO)))BIS(ALPHA,ALPHA-BIS(4-(DIMETHYLAMINO)PHENYL)-O-XYLENE-ALPHA-OL)", "inchikey": "LCQPRJPZUHHSIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C60H68N6O2/c1-41(2)65(55-35-37-57(43(5)39-55)59(67,45-15-23-49(24-16-45)61(7)8)46-17-25-50(26-18-46)62(9)10)53-31-33-54(34-32-53)66(42(3)4)56-36-38-58(44(6)40-56)60(68,47-19-27-51(28-20-47)63(11)12)48-21-29-52(30-22-48)64(13)14/h15-40,67-68H,1,3H2,2,4-14H3", "smiles": "CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1c(C)cc(cc1)N(C(=C)C)c1ccc(cc1)N(C(=C)C)c1cc(C)c(cc1)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C"}, {"compound_id": 3251152, "pref_name": "ISODECANEDIAMINE", "inchikey": "WIAZXDYYMPLERR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2/c1-9(2)6-4-3-5-7-10(12)8-11/h9-10H,3-8,11-12H2,1-2H3", "smiles": "CC(C)CCCCCC(N)CN"}, {"compound_id": 3434673, "pref_name": "1-[(TRANS-3,4-EPOXYCYCLOPENTYL)METHYL]-2-NITROIMINOIMIDAZOLIDINE", "inchikey": "AWLFEZCVQJQJLV-WHUPJOBBSA-N", "inchi": "InChI=1S/C9H14N4O3/c14-13(15)11-9-10-1-2-12(9)5-6-3-7-8(4-6)16-7/h6-8H,1-5H2,(H,10,11)/t6-,7-,8+", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1C[C@H]2C[C@@H]3O[C@@H]3C2"}, {"compound_id": 3250830, "pref_name": "ALPHA-GURJUNENE", "inchikey": "SPCXZDDGSGTVAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12?,14?/m1/s1", "smiles": "C[C@@H]1CCC2C(C3=C(C)CC[C@H]13)C2(C)C"}, {"compound_id": 3216232, "pref_name": "2-BROMO-1,3,5-TRIMETHOXYBENZENE", "inchikey": "BPWYNWSOQOXOPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrO3/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5H,1-3H3", "smiles": "COc1cc(OC)c(Br)c(OC)c1"}, {"compound_id": 3450139, "pref_name": "PROPIONALDEHYDE O-2-(4-NEOPENTYLPHENOXY)ETHYL OXIME", "inchikey": "UZUBKBNMUGKIPL-LICLKQGHSA-N", "inchi": "InChI=1S/C16H25NO2/c1-5-10-17-19-12-11-18-15-8-6-14(7-9-15)13-16(2,3)4/h6-10H,5,11-13H2,1-4H3/b17-10+", "smiles": "CC\\C=N\\OCCOc1ccc(CC(C)(C)C)cc1"}, {"compound_id": 3440608, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-6-(4-CHLOROPHENYL)-2-BENZYL-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "KQFXPTIMEBNKLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C61H50Cl2F2N6O2S2/c1-72-52-31-13-40(34-50(52)60-70(48-27-19-44(62)20-28-48)58-56(74-60)54(42-15-23-46(64)24-16-42)68(66-58)36-38-9-5-3-6-10-38)33-41-14-32-53(73-2)51(35-41)61-71(49-29-21-45(63)22-30-49)59-57(75-61)55(43-17-25-47(65)26-18-43)69(67-59)37-39-11-7-4-8-12-39/h3-32,34-35,54-57,60-61H,33,36-37H2,1-2H3", "smiles": "COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(Cc5ccccc5)N=C4N3c6ccc(Cl)cc6)c7ccc(F)cc7)cc1C8SC9C(N(Cc%10ccccc%10)N=C9N8c%11ccc(Cl)cc%11)c%12ccc(F)cc%12"}, {"compound_id": 3222574, "pref_name": "2-AMINO-1-[(4-FLUOROPHENYL)METHYL]-1H-BENZIMIDAZOLE", "inchikey": "XEARVXVLEKCISU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12FN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)", "smiles": "FC1=CC=C(C=C1)CN2C(=NC=3C=CC=CC32)N"}, {"compound_id": 3252986, "pref_name": "12-HYDROXYMETHYL-7-METHYLBENZ(A)ANTHRACENE", "inchikey": "JNJPGADWNSQMQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O/c1-13-15-7-4-5-9-18(15)19(12-21)20-16(13)11-10-14-6-2-3-8-17(14)20/h2-11,21H,12H2,1H3", "smiles": "Cc1c2ccccc2c(CO)c2c1ccc1ccccc21"}, {"compound_id": 3227872, "pref_name": "3-MERCAPTOHEXANAL", "inchikey": "MMODARXIJRCRGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12OS/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3", "smiles": "CCCC(CC=O)S"}, {"compound_id": 3442213, "pref_name": "(Z)-3'-CHLOROAURONE", "inchikey": "CCFUFYQPADLXAW-ZROIWOOFSA-N", "inchi": "InChI=1S/C15H9ClO2/c16-11-5-3-4-10(8-11)9-14-15(17)12-6-1-2-7-13(12)18-14/h1-9H/b14-9-", "smiles": "Clc1cccc(\\C=C\\2/Oc3ccccc3C2=O)c1"}, {"compound_id": 3239937, "pref_name": "CALCIUM CYANAMIDE", "inchikey": "MYFXBBAEXORJNB-UHFFFAOYSA-N", "inchi": "InChI=1S/CN2.Ca/c2-1-3;/q-2;+2", "smiles": "[Ca+2].[N-2]C#N"}, {"compound_id": 3218706, "pref_name": "2-FLUORO-5-(TRIFLUOROMETHYL)PYRIDINE", "inchikey": "UUODQIKUTGWMPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3F4N/c7-5-2-1-4(3-11-5)6(8,9)10/h1-3H", "smiles": "Fc1ccc(cn1)C(F)(F)F"}, {"compound_id": 3245878, "pref_name": "1,3-ISOBENZOFURANDIONE, 4-NITRO-", "inchikey": "ROFZMKDROVBLNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H", "smiles": "[O-][N+](=O)c1cccc2c1C(=O)OC2=O"}, {"compound_id": 2321134, "pref_name": "ELATINE", "inchikey": "KOWWOODYPWDWOJ-NNXCXUQRSA-N", "inchi": "InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20-,22+,23+,25-,26-,28+,29-,30+,31-,34?,35-,36+,37-,38-/m0/s1", "smiles": "CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34C1[C@@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](OC)[C@H]24"}, {"compound_id": 3239448, "pref_name": "5-NITRO-2-FURANACRYLIC N-(5-NITRO-2-FURFURYLIDENE)HYDRAZIDE", "inchikey": "OEPWAFUSCMTPJU-OUGUNHCJSA-N", "inchi": "InChI=1S/C12H8N4O7/c17-10(4-1-8-2-5-11(22-8)15(18)19)14-13-7-9-3-6-12(23-9)16(20)21/h1-6H,7H2/b4-1+,14-13+", "smiles": "[O-][N+](=O)c1oc(/C=C/C(=O)N/N=C/c2oc(cc2)[N+]([O-])=O)cc1"}, {"compound_id": 3249299, "pref_name": "1,8,11,14-HEPTADECATETRAENE", "inchikey": "JXRNMQDTJAQLAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6+,14-12+,17-15+", "smiles": "CC/C=C/C/C=C/C/C=C/CCCCCC=C"}, {"compound_id": 3200128, "pref_name": "1H-1,2,4-TRIAZOLE-1-ETHANOL, BETA-((4-CHLOROPHENYL)METHYL)-ALPHA-(1,1-DIMETHYLETHYL)-, (R-(R*,S*))-", "inchikey": "RMOGWMIKYWRTKW-KBPBESRZSA-N", "inchi": "InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14-/m0/s1", "smiles": "CC(C)(C)[C@@H](O)[C@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1"}, {"compound_id": 3241730, "pref_name": "[(6-HYDROXY-4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL)OXY]ACETIC ACID", "inchikey": "PLEFEZPTTKWFDT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10O6/c1-6-2-12(16)18-9-4-10(17-5-11(14)15)8(13)3-7(6)9/h2-4,13H,5H2,1H3,(H,14,15)", "smiles": "O=C1OC=2C=C(OCC(=O)O)C(O)=CC2C(=C1)C"}, {"compound_id": 3219246, "pref_name": "PIGMENT RED 242", "inchikey": "GEVPMCITMSGJKL-UHFFFAOYSA-N", "inchi": "InChI=1/C42H22Cl4F6N6O4/c43-27-11-9-21(41(47,48)49)15-33(27)55-57-35-23-7-3-1-5-19(23)13-25(37(35)59)39(61)53-31-17-30(46)32(18-29(31)45)54-40(62)26-14-20-6-2-4-8-24(20)36(38(26)60)58-56-34-16-22(42(50,51)52)10-12-28(34)44/h1-18,59-60H,(H,53,61)(H,54,62)", "smiles": "O=C(NC1=CC(Cl)=C(C=C1Cl)NC(=O)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4Cl)C(F)(F)F)=C2O)C5=CC=6C=CC=CC6C(N=NC7=CC(=CC=C7Cl)C(F)(F)F)=C5O"}, {"compound_id": 3232288, "pref_name": "2-CHLORO-3-(TRIFLUOROMETHYL)PYRIDINE", "inchikey": "RXATZPCCMYMPME-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClF3N/c7-5-4(6(8,9)10)2-1-3-11-5/h1-3H", "smiles": "FC(F)(F)c1cccnc1Cl"}, {"compound_id": 3227972, "pref_name": "7-[(E)-(4-AMINOPHENYL)DIAZENYL]NAPHTHALENE-1,3,5-TRISULFONIC ACID", "inchikey": "XZDOEWBFAWRCLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O9S3/c17-9-1-3-10(4-2-9)18-19-11-5-13-14(15(6-11)30(23,24)25)7-12(29(20,21)22)8-16(13)31(26,27)28/h1-8H,17H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)", "smiles": "Nc1ccc(cc1)N=Nc1cc(c2cc(cc(c2c1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3456481, "pref_name": "(3AR,4S,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 2-PHENYLACETATE", "inchikey": "MNNWQAHBHHWJQT-MHTDFPPDSA-N", "inchi": "InChI=1S/C31H32O9/c1-34-22-14-19-20(15-23(22)35-2)29(40-26(32)11-17-9-7-6-8-10-17)21-16-39-31(33)28(21)27(19)18-12-24(36-3)30(38-5)25(13-18)37-4/h6-10,12-15,21,27-29H,11,16H2,1-5H3/t21-,27+,28-,29+/m0/s1", "smiles": "COc1cc2[C@@H](OC(=O)Cc3ccccc3)[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c2cc1OC"}, {"compound_id": 3209978, "pref_name": "BENZONITRILE, 4-(5-PENTYL-2-PYRIMIDINYL)-", "inchikey": "RGONNDWSVOCREF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,11-12H,2-5H2,1H3", "smiles": "CCCCCc1cnc(nc1)c1ccc(cc1)C#N"}, {"compound_id": 3449993, "pref_name": "4-HYDROXY-3-MESITYL-1-(2-METHOXYETHOXY)-5,5-DIMETHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "NKSZFXXJXVQSEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO4/c1-11-9-12(2)14(13(3)10-11)15-16(20)18(4,5)19(17(15)21)23-8-7-22-6/h9-10,20H,7-8H2,1-6H3", "smiles": "COCCON1C(=O)C(=C(O)C1(C)C)c2c(C)cc(C)cc2C"}, {"compound_id": 2123148, "pref_name": "BEDAQUILINE FUMARATE", "inchikey": "ZLVSPMRFRHMMOY-WWCCMVHESA-N", "inchi": "InChI=1S/C32H31BrN2O2.C4H4O4/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3;5-3(6)1-2-4(7)8/h4-17,20-21,30,36H,18-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t30-,32-;/m1./s1", "smiles": "COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3225688, "pref_name": "5-ETHYLIDENEBICYCLO(2.2.1)HEPT-2-YL PROPIONATE", "inchikey": "QSWOAKOMZJLMTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-3-8-5-10-6-9(8)7-11(10)14-12(13)4-2/h3,9-11H,4-7H2,1-2H3", "smiles": "CCC(=O)OC1CC2CC1CC2=C/C"}, {"compound_id": 3255455, "pref_name": "(E)-2-BUTENEDIAL", "inchikey": "JGEMYUOFGVHXKV-UPHRSURJSA-N", "inchi": "InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1-", "smiles": "C(=CC=O)C=O"}, {"compound_id": 3437317, "pref_name": "2-HYDROXY-3-METHOXY-5-((4-METHOXYPHENYL)DIAZENYL)BENZALDEHYDE", "inchikey": "RHHOPCROFTVBRD-WUKNDPDISA-N", "inchi": "InChI=1S/C15H14N2O4/c1-20-13-5-3-11(4-6-13)16-17-12-7-10(9-18)15(19)14(8-12)21-2/h3-9,19H,1-2H3/b17-16+", "smiles": "COc1ccc(cc1)N=Nc2cc(OC)c(O)c(C=O)c2"}, {"compound_id": 3223622, "pref_name": "2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-N-[4-[[[(4-CYANOPHENYL)AMINO]CARBONYL]AMINO]-3,6-DIOXOCYCLOHEXA-1,4-DIEN-1-YL]HEXANAMIDE", "inchikey": "LQSMXDMVIXNJEY-UHFFFAOYSA-N", "inchi": "InChI=1/C36H44N4O5/c1-8-11-12-32(45-31-18-15-24(35(4,5)9-2)19-26(31)36(6,7)10-3)33(43)39-27-20-30(42)28(21-29(27)41)40-34(44)38-25-16-13-23(22-37)14-17-25/h13-21,32H,8-12H2,1-7H3,(H,39,43)(H2,38,40,44)", "smiles": "N#CC1=CC=C(C=C1)NC(=O)NC2=CC(=O)C(=CC2=O)NC(=O)C(OC3=CC=C(C=C3C(C)(C)CC)C(C)(C)CC)CCCC"}, {"compound_id": 3205155, "pref_name": "A-METHYLNAPHTHALENE-2-METHANOL", "inchikey": "AXRKCRWZRKETCK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-9,13H,1H3", "smiles": "OC(C=1C=CC=2C=CC=CC2C1)C"}, {"compound_id": 3255311, "pref_name": "N-ISODECYLISOTRIDECYLAMINE", "inchikey": "FKPOBQQZKKGZLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H49N/c1-22(2)18-14-10-7-5-6-8-12-16-20-24-21-17-13-9-11-15-19-23(3)4/h22-24H,5-21H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCNCCCCCCCC(C)C"}, {"compound_id": 3259999, "pref_name": "PERFLUORO(3-OXAPENT-4-ENE)SULFONYL FLUORIDE", "inchikey": "VQUGQIYAVYQSAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F8O3S/c5-1(6)2(7)15-3(8,9)4(10,11)16(12,13)14", "smiles": "FC(F)=C(F)OC(F)(F)C(F)(F)S(F)(=O)=O"}, {"compound_id": 3220897, "pref_name": "1-(4-CHLOROBUTOXY)-3-METHYLBENZENE", "inchikey": "FVBUVUOPHWUVCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClO/c1-10-5-4-6-11(9-10)13-8-3-2-7-12/h4-6,9H,2-3,7-8H2,1H3", "smiles": "Cc1cccc(OCCCCCl)c1"}, {"compound_id": 3210075, "pref_name": "1,3-DIMETHOXYBENZENE", "inchikey": "DPZNOMCNRMUKPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3", "smiles": "COc1cccc(OC)c1"}, {"compound_id": 3214436, "pref_name": "PERFLUOROBUTANOIC ANHYDRIDE", "inchikey": "UFFSXJKVKBQEHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3428855, "pref_name": "2-(4-((3-BUTYL-5-(3-METHYLBENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "ULJVAWATHJODJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N4O3S/c1-3-4-12-26-31-32-29(37-19-22-9-7-8-20(2)17-22)33(26)18-21-13-15-23(16-14-21)30-27(34)24-10-5-6-11-25(24)28(35)36/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,30,34)(H,35,36)", "smiles": "CCCCc1nnc(SCc2cccc(C)c2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3257359, "pref_name": "1,1'-BIPHENYL, 4,4'-DINITRO-", "inchikey": "BDLNCFCZHNKBGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H", "smiles": "[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3193250, "pref_name": "SODIUM 7-[2-[[(BENZYLAMINO)THIOXOMETHYL]AMINO]ETHYL]-1-PHENYL-3,8-DITHIOXO-9-THIA-2,4,7-TRIAZADODECANE-12-SULPHONATE", "inchikey": "CIGRFAIRUWLADG-UHFFFAOYSA-M", "inchi": "InChI=1/C24H33N5O3S5.Na/c30-37(31,32)17-7-16-36-24(35)29(14-12-25-22(33)27-18-20-8-3-1-4-9-20)15-13-26-23(34)28-19-21-10-5-2-6-11-21;/h1-6,8-11H,7,12-19H2,(H2,25,27,33)(H2,26,28,34)(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCSC(=S)N(CCNC(=S)NCC=1C=CC=CC1)CCNC(=S)NCC=2C=CC=CC2"}, {"compound_id": 3427527, "pref_name": "(Z)-1,2,3-TRIMETHOXY-5-(4-METHYLSTYRYL)BENZENE ", "inchikey": "YSJFPRSDNPCGBF-KTKRTIGZSA-N", "inchi": "InChI=1S/C18H20O3/c1-13-5-7-14(8-6-13)9-10-15-11-16(19-2)18(21-4)17(12-15)20-3/h5-12H,1-4H3/b10-9-", "smiles": "COc1cc(\\C=C/c2ccc(C)cc2)cc(OC)c1OC"}, {"compound_id": 3430583, "pref_name": "2-STYRYL-3-(5-STYRYL-1,3,4-THIADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "JAARKKQZNITRND-YTEMWHBBSA-N", "inchi": "InChI=1S/C26H18N4OS/c31-25-21-13-7-8-14-22(21)27-23(17-15-19-9-3-1-4-10-19)30(25)26-29-28-24(32-26)18-16-20-11-5-2-6-12-20/h1-18H/b17-15+,18-16+", "smiles": "O=C1N(C(=Nc2ccccc12)\\C=C\\c3ccccc3)c4nnc(\\C=C\\c5ccccc5)s4"}, {"compound_id": 3257773, "pref_name": "4-CHLORO-2,5-DIISOPROPOXYNITROBENZENE", "inchikey": "ANYDHFJLAAOZED-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClNO4/c1-7(2)17-11-6-10(14(15)16)12(5-9(11)13)18-8(3)4/h5-8H,1-4H3", "smiles": "CC(C)Oc1cc(Cl)c(OC(C)C)cc1[N+](=O)[O-]"}, {"compound_id": 3435958, "pref_name": "RAC-3-(2-CHLOROPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-1-YLOXY)METHYL)-6-PHENYLPYRAN-2-ONE", "inchikey": "JXHGOILFELEHAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21ClO4S/c29-22-14-6-7-16-25(22)34-26-23(30)17-28(33-27(26)31,20-11-2-1-3-12-20)18-32-24-15-8-10-19-9-4-5-13-21(19)24/h1-16,30H,17-18H2", "smiles": "OC1=C(Sc2ccccc2Cl)C(=O)OC(COc3cccc4ccccc34)(C1)c5ccccc5"}, {"compound_id": 3234610, "pref_name": "N-METHYLOLACRYLAMIDE", "inchikey": "CNCOEDDPFOAUMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7)", "smiles": "OCNC(=O)C=C"}, {"compound_id": 3208001, "pref_name": "BIS(2-ETHYLOCTYL) PHTHALATE", "inchikey": "ORKHXMGDPOGDKE-UHFFFAOYSA-N", "inchi": "InChI=1/C28H46O4/c1-5-9-11-13-17-23(7-3)21-31-27(29)25-19-15-16-20-26(25)28(30)32-22-24(8-4)18-14-12-10-6-2/h15-16,19-20,23-24H,5-14,17-18,21-22H2,1-4H3", "smiles": "O=C(OCC(CC)CCCCCC)C=1C=CC=CC1C(=O)OCC(CC)CCCCCC"}, {"compound_id": 3227530, "pref_name": "3-CHLORO-5-FLUOROANISOLE", "inchikey": "XPZBNEWAZPZUHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClFO/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3", "smiles": "COc1cc(F)cc(Cl)c1"}, {"compound_id": 3239147, "pref_name": "1,3-PROPANEDIAMINE, N,N-DIETHYL-", "inchikey": "QOHMWDJIBGVPIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3", "smiles": "CCN(CC)CCCN"}, {"compound_id": 3432206, "pref_name": "SID17432768 ", "inchikey": "KSLZSPRUTHUAOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2S/c16-13-6-8-14(9-7-13)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,18,19)", "smiles": "Clc1ccc(NC(=S)NCCc2ccccc2)cc1"}, {"compound_id": 3233070, "pref_name": "CARIBBEAN CIGUATOXIN 2", "inchikey": "WFCQOYJANLJDGJ-LQTNXYGDSA-N", "inchi": "InChI=1S/C62H92O19/c1-32-21-41-45(26-47-49(73-41)28-53(66)61(5)57(77-47)30-59(3)55(79-61)16-15-54-58(2,81-59)18-19-62(67,31-63)80-54)75-50-29-56-60(4,78-51(50)22-32)52(65)27-48-37(76-56)10-7-6-9-34-35(71-48)11-8-12-36-38(69-34)13-14-39-43(70-36)25-46-44(72-39)24-40-42(74-46)23-33(64)17-20-68-40/h6-8,11,13-14,32-57,63-67H,9-10,12,15-31H2,1-5H3/b7-6-,11-8-/t32-,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,53+,54+,55-,56-,57-,58-,59+,60+,61+,62-/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)C[C@@H]([C@]4([C@H](O3)C[C@]5([C@H](O4)CC[C@H]6[C@](O5)(CC[C@@](O6)(CO)O)C)C)C)O)O[C@H]7C[C@@H]8[C@]([C@@H](C[C@@H]9[C@@H](O8)C/C=CC[C@@H]2[C@@H](O9)/C=CC[C@@H]3[C@@H](O2)C=C[C@@H]2[C@@H](O3)C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)C[C@H](CCO2)O)O)(O[C@@H]7C1)C"}, {"compound_id": 3440263, "pref_name": "2-(DICHLOROMETHYL)-1,3-DIOXOLANE", "inchikey": "SSSGAAOTAXJXPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl2O2/c5-3(6)4-7-1-2-8-4/h3-4H,1-2H2", "smiles": "ClC(Cl)C1OCCO1"}, {"compound_id": 3252800, "pref_name": "METHENOLONE", "inchikey": "ANJQEDFWRSLVBR-VHUDCFPWSA-N", "inchi": "InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-/m0/s1", "smiles": "CC1=CC(=O)C[C@@H]2CCC3C4CCC(O)C4(C)CCC3C12C"}, {"compound_id": 3233633, "pref_name": "N-(O-ANISYL)-3-HYDROXY-4-[[4-(PHENYLAZO)PHENYL]AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "MFQXQTKHNMBPCX-UHFFFAOYSA-N", "inchi": "InChI=1/C31H25N5O3/c1-39-28-14-8-6-10-22(28)20-32-31(38)27-19-21-9-5-7-13-26(21)29(30(27)37)36-35-25-17-15-24(16-18-25)34-33-23-11-3-2-4-12-23/h2-19,37H,20H2,1H3,(H,32,38)", "smiles": "O=C(NCC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC=C(N=NC=5C=CC=CC5)C=C4)=C2O"}, {"compound_id": 3458715, "pref_name": "5,7-DIMETHOXY-4-MORPHOLINO-2-PHENYLQUINOLINE", "inchikey": "MDRQHCZGZRIHED-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O3/c1-24-16-12-18-21(20(13-16)25-2)19(23-8-10-26-11-9-23)14-17(22-18)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3", "smiles": "COc1cc(OC)c2c(cc(nc2c1)c3ccccc3)N4CCOCC4"}, {"compound_id": 3449122, "pref_name": "PHENETHYL PHENYLTHIOMETHYLCARBAMATE", "inchikey": "JRBMIJHVPLRQPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO2S/c18-16(17-13-20-15-9-5-2-6-10-15)19-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,17,18)", "smiles": "O=C(NCSc1ccccc1)OCCc2ccccc2"}, {"compound_id": 3233163, "pref_name": "BENZENESULFONIC ACID, 2-(2-AMINO-4-CHLOROPHENOXY)-5-CHLORO-", "inchikey": "WBHYFZRZFGQXBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO4S/c13-7-1-3-10(9(15)5-7)19-11-4-2-8(14)6-12(11)20(16,17)18/h1-6H,15H2,(H,16,17,18)", "smiles": "Nc1c(Oc2c(cc(Cl)cc2)S(=O)(=O)O)ccc(Cl)c1"}, {"compound_id": 3201305, "pref_name": "7,11-DIMETHYLDODECA-4,6,10-TRIEN-3-ONE", "inchikey": "SPHLZZZXIWUZNM-JPTKLRQTSA-N", "inchi": "InChI=1S/C14H22O/c1-5-14(15)11-7-10-13(4)9-6-8-12(2)3/h7-8,10-11H,5-6,9H2,1-4H3/b11-7+,13-10+", "smiles": "CCC(=O)/C=C/C=C(C)/CCC=C(C)C"}, {"compound_id": 3236651, "pref_name": "DICYCLOPENTYL ACRYLATE", "inchikey": "HHNVJDSLBWUVLK-UHFFFAOYSA-N", "smiles": "C=C(C1=CCCC1)C(=O)OC2=CCCC2"}, {"compound_id": 3241757, "pref_name": "2-(CHLOROMETHYL)PYRIDINIUM CHLORIDE", "inchikey": "JPMRGPPMXHGKRO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6ClN.ClH/c7-5-6-3-1-2-4-8-6;/h1-4H,5H2;1H", "smiles": "[Cl-].ClCC=1C=CC=C[NH+]1"}, {"compound_id": 3238793, "pref_name": "THIANTHRENE", "inchikey": "GVIJJXMXTUZIOD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H", "smiles": "S1C=2C=CC=CC2SC=3C=CC=CC13"}, {"compound_id": 3220115, "pref_name": "2,2-BIS(HYDROXYMETHYL)PROPANE-1,3-DIYL BISHEPTANOATE", "inchikey": "OMAIADOUFDGXKC-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36O6/c1-3-5-7-9-11-17(22)24-15-19(13-20,14-21)16-25-18(23)12-10-8-6-4-2/h20-21H,3-16H2,1-2H3", "smiles": "O=C(OCC(CO)(CO)COC(=O)CCCCCC)CCCCCC"}, {"compound_id": 3223592, "pref_name": "TRANS-4-(4-HEXYLCYCLOHEXYL)BENZONITRILE", "inchikey": "YEPXKTSYILRSQX-UHFFFAOYSA-N", "inchi": "InChI=1/C19H27N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h9-10,13-14,16,18H,2-8,11-12H2,1H3", "smiles": "N#CC1=CC=C(C=C1)C2CCC(CCCCCC)CC2"}, {"compound_id": 3456764, "pref_name": "HELICIN", "inchikey": "BGOFCVIGEYGEOF-UJPOAAIJSA-N", "inchi": "InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2ccccc2C=O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3434655, "pref_name": "N'-TERT-BUTYL-N'-(3-METHOXYBENZOYL)-2,2,4-TRIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "ATQLVRMMXIUQII-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O4/c1-15-18(11-12-20-19(15)14-24(5,6)30-20)21(27)25-26(23(2,3)4)22(28)16-9-8-10-17(13-16)29-7/h8-13H,14H2,1-7H3,(H,25,27)", "smiles": "COc1cccc(c1)C(=O)N(NC(=O)c2ccc3OC(C)(C)Cc3c2C)C(C)(C)C"}, {"compound_id": 3227587, "pref_name": "SODIUM 5-[(DIMETHYLPHENYL)AZO]-6-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "LZGQLYPCTLDNCI-UHFFFAOYSA-M", "inchi": "InChI=1/C18H16N2O4S.Na/c1-11-4-3-5-16(12(11)2)19-20-18-15-8-7-14(25(22,23)24)10-13(15)6-9-17(18)21;/h3-10,21H,1-2H3,(H,22,23,24);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC(O)=C2N=NC3=CC=CC(=C3C)C)=C1"}, {"compound_id": 3442158, "pref_name": "6'-HYDROXYHEXYL-4-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]BUTANATE", "inchikey": "UFZKYAMLBZGGDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36ClN5O5/c1-3-28(16-19-10-11-21(24)25-15-19)23-20(29(32)33)17-27(18-26(23)2)12-8-9-22(31)34-14-7-5-4-6-13-30/h10-11,15,30H,3-9,12-14,16-18H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCCC(=O)OCCCCCCO)CN2C)[N+](=O)[O-]"}, {"compound_id": 3433023, "pref_name": "(1S,8R)-5-(6-CHLORO-PYRIDIN-3-YLMETHYL)-7-NITRO-11-OXA-2,5-DIAZA-TRICYCLO[6.2.1.0(2,6)UNDEC-6-ENE ", "inchikey": "NDHXMRFNYMNBKO-PWSUYJOCSA-N", "inchi": "InChI=1S/C14H15ClN4O3/c15-11-3-1-9(7-16-11)8-17-5-6-18-12-4-2-10(22-12)13(14(17)18)19(20)21/h1,3,7,10,12H,2,4-6,8H2/t10-,12+/m1/s1", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]4CC[C@H]1O4"}, {"compound_id": 3229992, "pref_name": "2-(4-METHYLTHIAZOL-5-YL)ETHYL BUTYRATE", "inchikey": "GDRZNYCKSKHESZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3", "smiles": "O=C(OCCC=1SC=NC1C)CCC"}, {"compound_id": 3428207, "pref_name": "(S)-2-(N-(4-(2-(ALLYLOXYCARBONYLAMINO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)PHENYL)-1-CARBOXYFORMAMIDO)BENZOIC ACID ", "inchikey": "JTJBRKLISQICDU-DEOSSOPVSA-N", "inchi": "InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1", "smiles": "COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(C(=O)C(=O)O)c3ccccc3C(=O)O)NC(=O)OCC=C"}, {"compound_id": 3205483, "pref_name": "DIPYROCETYL", "inchikey": "NYIZXMGNIUSNKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)", "smiles": "CC(=O)Oc1cccc(C(=O)O)c1OC(=O)C"}, {"compound_id": 3218486, "pref_name": "3\u00df,14,16\u00df-TRIHYDROXY-5-\u00dfCARD-20(22)-ENOLIDE 16-ACETATE", "inchikey": "IWCNCUVTGOMGKG-UHFFFAOYSA-N", "inchi": "InChI=1/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3", "smiles": "O=C1OCC(=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(O)CCC5(C)C4CCC23C"}, {"compound_id": 3452542, "pref_name": "1,4-BIS-(2-METHYL-8-QUINOLYLOXYMETHYL)BENZENE", "inchikey": "SHRLRXFHSXTPJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N2O2/c1-19-9-15-23-5-3-7-25(27(23)29-19)31-17-21-11-13-22(14-12-21)18-32-26-8-4-6-24-16-10-20(2)30-28(24)26/h3-16H,17-18H2,1-2H3", "smiles": "Cc1ccc2cccc(OCc3ccc(COc4cccc5ccc(C)nc45)cc3)c2n1"}, {"compound_id": 3223848, "pref_name": "AMMONIUM DODECANOATE", "inchikey": "VJCJAQSLASCYAW-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC(=O)[O-].[NH4+]"}, {"compound_id": 3261391, "pref_name": "3-HYDROXYPYRIDINE-2-THIOL", "inchikey": "MARYDOMJDFATPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NOS/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)", "smiles": "Oc1ccc[nH]c1=S"}, {"compound_id": 3252359, "pref_name": "ACETAMIDE, 2-CYANO-N-[(ETHYLAMINO)CARBONYL]-", "inchikey": "QDSMMCFEDQQODS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O2/c1-2-8-6(11)9-5(10)3-4-7/h2-3H2,1H3,(H2,8,9,10,11)", "smiles": "CCNC(=O)NC(=O)CC#N"}, {"compound_id": 3208340, "pref_name": "(1A,3\u00df,5\u00df,7A)-8,8-DICHLORO-1,4,4-TRIMETHYLTRICYCLO[5.1.0.03,5]OCTANE", "inchikey": "HTKBDJGWQFLSFU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16Cl2/c1-9(2)6-4-8-10(3,5-7(6)9)11(8,12)13/h6-8H,4-5H2,1-3H3", "smiles": "ClC1(Cl)C2CC3C(CC21C)C3(C)C"}, {"compound_id": 3199871, "pref_name": "4-(ACETYLAMINO)-3-METHYLBENZOIC ACID", "inchikey": "WCQSEJSRAJSUSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-6-5-8(10(13)14)3-4-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)", "smiles": "Cc1cc(ccc1N=C(C)O)C(=O)O"}, {"compound_id": 3427673, "pref_name": "2-{4-[3-(4-PYRIDIN-2-YL-PIPERAZIN-1-YL)-PROPOXY]-PHENYL}-1H-BENZOIMIDAZOLE ", "inchikey": "ZUXITOJFACOGFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27N5O/c1-2-7-23-22(6-1)27-25(28-23)20-9-11-21(12-10-20)31-19-5-14-29-15-17-30(18-16-29)24-8-3-4-13-26-24/h1-4,6-13H,5,14-19H2,(H,27,28)", "smiles": "C(COc1ccc(cc1)c2nc3ccccc3[nH]2)CN4CCN(CC4)c5ccccn5"}, {"compound_id": 3452899, "pref_name": "3-(4-(1-ACETYL-5-(4-METHOXYPHENYL)-4,5-DIHYDRO-1HPYRAZOL-3-YL)PHENYL)-6-BROMO-2-(PYRIDIN-4-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "LNTLLOUJDKITRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H24BrN5O3/c1-19(38)37-29(21-5-10-25(40-2)11-6-21)18-28(35-37)20-3-8-24(9-4-20)36-30(22-13-15-33-16-14-22)34-27-12-7-23(32)17-26(27)31(36)39/h3-17,29H,18H2,1-2H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)C)c3ccc(cc3)N4C(=O)c5cc(Br)ccc5N=C4c6ccncc6"}, {"compound_id": 3211532, "pref_name": "(1-OXOHEXADECYL)ACETIC ACID", "inchikey": "YQGGUZWHNVQJMF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)", "smiles": "O=C(O)CC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 2131970, "pref_name": "L-FUCOSE", "inchikey": "SHZGCJCMOBCMKK-DHVFOXMCSA-N", "inchi": "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1", "smiles": "C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3456426, "pref_name": "1,1,1-TRIFLUORO-3-(PHENYLSULFINYL)PROPAN-2-ONE", "inchikey": "PMMMJCZNZHNBQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7F3O2S/c10-9(11,12)8(13)6-15(14)7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "[O-][S+](CC(=O)C(F)(F)F)c1ccccc1"}, {"compound_id": 3450293, "pref_name": "2-METHYL-N-(2-(4-METHYLPENTAN-2-YL)THIOPHEN-3-YL)FURAN-3-CARBOXAMIDE", "inchikey": "KNOXHNVYTMHABV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO2S/c1-10(2)9-11(3)15-14(6-8-20-15)17-16(18)13-5-7-19-12(13)4/h5-8,10-11H,9H2,1-4H3,(H,17,18)", "smiles": "CC(C)CC(C)c1sccc1NC(=O)c2ccoc2C"}, {"compound_id": 3460159, "pref_name": "1-AMINO-3-(2-PHENOXYQUINOLIN-3-YL)PYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "AAICWDHNTZSDHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16N6O/c29-15-20-25(21(16-30)27-32-23-12-6-7-13-24(23)34(27)26(20)31)19-14-17-8-4-5-11-22(17)33-28(19)35-18-9-2-1-3-10-18/h1-14H,31H2", "smiles": "Nc1c(C#N)c(c2cc3ccccc3nc2Oc4ccccc4)c(C#N)c5nc6ccccc6n15"}, {"compound_id": 3210744, "pref_name": "BENZENESULFONAMIDE, N-(4-AMINOPHENYL)-4-METHYL-N-(PHENYLMETHYL)-", "inchikey": "KICSZWPFAXOJMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O2S/c1-16-7-13-20(14-8-16)25(23,24)22(15-17-5-3-2-4-6-17)19-11-9-18(21)10-12-19/h2-14H,15,21H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)c1ccc(N)cc1"}, {"compound_id": 3452152, "pref_name": "(S)-5-(4-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-1,4-DIOXEPANE-5-CARBOXYLIC ACID", "inchikey": "QVOIEZBLTDUYGB-RUZDIDTESA-N", "inchi": "InChI=1S/C25H27NO6/c1-18-22(26-23(32-18)20-5-3-2-4-6-20)11-13-30-21-9-7-19(8-10-21)17-25(24(27)28)12-14-29-15-16-31-25/h2-10H,11-17H2,1H3,(H,27,28)/t25-/m1/s1", "smiles": "Cc1oc(nc1CCOc2ccc(C[C@]3(CCOCCO3)C(=O)O)cc2)c4ccccc4"}, {"compound_id": 3240783, "pref_name": "NAFTOXATE", "inchikey": "LJYUANIJQACDNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N2OS2/c1-21(16-11-6-8-13-7-2-3-9-14(13)16)19(23)24-18-20-15-10-4-5-12-17(15)22-18/h2-12H,1H3", "smiles": "CN(C(=S)Sc1oc2ccccc2n1)c3cccc4ccccc34"}, {"compound_id": 3440630, "pref_name": "4-METHOXY-2-NITRO-1H-PHENALEN-1-ONE", "inchikey": "KCFXCWMGRGYAIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO4/c1-19-12-6-5-8-3-2-4-9-13(8)10(12)7-11(14(9)16)15(17)18/h2-7H,1H3", "smiles": "COc1ccc2cccc3C(=O)C(=Cc1c23)[N+](=O)[O-]"}, {"compound_id": 3449119, "pref_name": "CINNAMYL PHENYLCARBAMATE", "inchikey": "DXODDGVNDLOMLO-JXMROGBWSA-N", "inchi": "InChI=1S/C16H15NO2/c18-16(17-15-11-5-2-6-12-15)19-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2,(H,17,18)/b10-7+", "smiles": "O=C(Nc1ccccc1)OC\\C=C\\c2ccccc2"}, {"compound_id": 3207618, "pref_name": "BENZOIC ACID, 2-HYDROXY-3,5-DINITRO-, METHYL ESTER", "inchikey": "UMELTKSLWXJXNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O7/c1-17-8(12)5-2-4(9(13)14)3-6(7(5)11)10(15)16/h2-3,11H,1H3", "smiles": "COC(=O)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3200127, "pref_name": "4-ISOPROPYLCYCLOHEXYL METHACRYLATE", "inchikey": "GLRAEAIZFHTQNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-9(2)11-5-7-12(8-6-11)15-13(14)10(3)4/h9,11-12H,3,5-8H2,1-2,4H3/t11-,12+", "smiles": "CC(C)C1CCC(CC1)OC(=O)C(=C)C"}, {"compound_id": 3436827, "pref_name": "7-HYDROXY-5,6-DIMETHOXY-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "QMQAOYFHVBKQCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-20-16-12(19)9-14-15(17(16)21-2)11(18)8-13(22-14)10-6-4-3-5-7-10/h3-9,19H,1-2H3", "smiles": "COc1c(O)cc2OC(=CC(=O)c2c1OC)c3ccccc3"}, {"compound_id": 3252548, "pref_name": "N-(2-((2-((2-AMINOETHYL)AMINO)ETHYL)AMINO)ETHYL)MYRISTAMIDE", "inchikey": "GTOFNQJLEKUFQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H44N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(25)24-19-18-23-17-16-22-15-14-21/h22-23H,2-19,21H2,1H3,(H,24,25)", "smiles": "CCCCCCCCCCCCCC(=O)NCCNCCNCCN"}, {"compound_id": 3201664, "pref_name": "ETHYL (2-((2-CHLOROETHYL)AMINOCARBONYL)PHENYL)CARBAMATE", "inchikey": "WTMZMXJPRLKVED-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClN2O3/c1-2-18-12(17)15-10-6-4-3-5-9(10)11(16)14-8-7-13/h3-6H,2,7-8H2,1H3,(H,14,16)(H,15,17)", "smiles": "CCOC(=O)Nc1c(cccc1)C(=O)NCCCl"}, {"compound_id": 3221172, "pref_name": "3,3,5-TRIMETHYL-1-(2-PYRIDYL)CYCLOHEXAN-1-OL", "inchikey": "OUQTUNGKRGOVFX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21NO/c1-11-8-13(2,3)10-14(16,9-11)12-6-4-5-7-15-12/h4-7,11,16H,8-10H2,1-3H3", "smiles": "OC1(C2=NC=CC=C2)CC(C)CC(C)(C)C1"}, {"compound_id": 3243036, "pref_name": "2,4-BIS(1-METHYL-1-PHENYLETHYL)-6-[(2-NITROPHENYL)AZO]PHENOL", "inchikey": "CZEIGGLJGJHNCD-UHFFFAOYSA-N", "inchi": "InChI=1/C30H29N3O3/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)26(20-23)32-31-25-17-11-12-18-27(25)33(35)36/h5-20,34H,1-4H3", "smiles": "O=[N+]([O-])C=1C=CC=CC1N=NC=2C=C(C=C(C2O)C(C=3C=CC=CC3)(C)C)C(C=4C=CC=CC4)(C)C"}, {"compound_id": 3214829, "pref_name": "(-)-MENTHYL PROPIONATE", "inchikey": "PELLUIPPBKHUAB-GRYCIOLGSA-N", "inchi": "InChI=1/C13H24O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3", "smiles": "O=C(OC1CC(C)CCC1C(C)C)CC"}, {"compound_id": 3256701, "pref_name": "5-PHENYLDODECANE", "inchikey": "NPAWGLOPXKCTCV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30/c1-3-5-7-8-10-14-17(13-6-4-2)18-15-11-9-12-16-18/h9,11-12,15-17H,3-8,10,13-14H2,1-2H3", "smiles": "C=1C=CC(=CC1)C(CCCC)CCCCCCC"}, {"compound_id": 3202670, "pref_name": "2-BROMO-4-CHLOROBENZOTHIAZOLE", "inchikey": "OYBFKJFWVAZRMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3BrClNS/c8-7-10-6-4(9)2-1-3-5(6)11-7/h1-3H", "smiles": "Clc1cccc2c1nc(Br)s2"}, {"compound_id": 3430886, "pref_name": "CIS-(4AS,12AS)-9-PHENYL-7-(TRIFLUOROMETHYL)-3,4,4A,5,6,12A-HEXAHYDROINDAZOLO[2,3-A]QUINAZOLINE-10-CARBONITRILE ", "inchikey": "CIDZJJFBKKWKLZ-KSSFIOAISA-N", "inchi": "InChI=1S/C22H17F3N4/c23-22(24,25)17-10-15(13-6-2-1-3-7-13)16(11-26)20-19(17)21-27-12-14-8-4-5-9-18(14)29(21)28-20/h1-3,5-7,9-10,14,18,27H,4,8,12H2/t14-,18-/m0/s1", "smiles": "FC(F)(F)c1cc(c2ccccc2)c(C#N)c3nn4[C@H]5C=CCC[C@H]5CNc4c13"}, {"compound_id": 3240795, "pref_name": "BENZOFURAN, 2-ETHYL-", "inchikey": "KJHYAEZMOHLVCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O/c1-2-9-7-8-5-3-4-6-10(8)11-9/h3-7H,2H2,1H3", "smiles": "CCc1cc2c(o1)cccc2"}, {"compound_id": 3224865, "pref_name": "SUMAROTENE", "inchikey": "AUCWKKVIBKHRED-BMRADRMJSA-N", "inchi": "InChI=1S/C24H30O2S/c1-17(15-18-7-10-20(11-8-18)27(6,25)26)19-9-12-21-22(16-19)24(4,5)14-13-23(21,2)3/h7-12,15-16H,13-14H2,1-6H3/b17-15+", "smiles": "CC(=C/c1ccc(cc1)[S](C)(=O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C"}, {"compound_id": 3439818, "pref_name": "1-(1-(1H-BENZIMIDAZOL-2-YL)ETHYLIDENEAMINO)-6-(BENZYLIDENEAMINO)-4-(2-HYDROXYPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3,5-DICARBONITRILE", "inchikey": "KMWGBCIZRBJIBQ-KZUJHUBCSA-N", "inchi": "InChI=1S/C29H19N7O2/c1-18(27-33-23-12-6-7-13-24(23)34-27)35-36-28(32-17-19-9-3-2-4-10-19)21(15-30)26(22(16-31)29(36)38)20-11-5-8-14-25(20)37/h2-14,17,37H,1H3,(H,33,34)/b32-17+,35-18+", "smiles": "C\\C(=N/N1C(=O)C(=C(C(=C1\\N=C\\c2ccccc2)C#N)c3ccccc3O)C#N)\\c4nc5ccccc5[nH]4"}, {"compound_id": 3230096, "pref_name": "DL-CONIINE", "inchikey": "NDNUANOUGZGEPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3", "smiles": "CCCC1CCCCN1"}, {"compound_id": 3455947, "pref_name": "2-(3-ETHYL-5-METHYL-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "ICVOYIISIONDSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4/c1-5-11-7-10(4)16(15-11)12-13-8(2)6-9(3)14-12/h6-7H,5H2,1-4H3", "smiles": "CCc1cc(C)n(n1)c2nc(C)cc(C)n2"}, {"compound_id": 3202863, "pref_name": "2-(4-METHOXYPHENYL)-2-PIPERIDINOACETONITRILE", "inchikey": "CYRKWIBBOQIQTG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18N2O/c1-17-13-7-5-12(6-8-13)14(11-15)16-9-3-2-4-10-16/h5-8,14H,2-4,9-10H2,1H3", "smiles": "N#CC(C1=CC=C(OC)C=C1)N2CCCCC2"}, {"compound_id": 3442982, "pref_name": "1-TERT-BUTYL-7-(3-METHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "UPPHDMZWSRDEJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O3/c1-12-10-21(8-7-20-12)13-5-6-14-16(9-13)22(19(2,3)4)11-15(17(14)23)18(24)25/h5-6,9,11-12,20H,7-8,10H2,1-4H3,(H,24,25)", "smiles": "CC1CN(CCN1)c2ccc3C(=O)C(=CN(c3c2)C(C)(C)C)C(=O)O"}, {"compound_id": 3231402, "pref_name": "6-[(1-HYDROXY-2-PHENYLETHYLIDENE)AMINO]-3,3-DIMETHYL-4,7-DIOXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID", "inchikey": "FCZNNHHXCFARDY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)", "smiles": "CC1(C)C(N2C(C(NC(=O)Cc3ccccc3)C2=O)S1=O)C(=O)O"}, {"compound_id": 3223948, "pref_name": "M-ETHOXYBENZAMIDE", "inchikey": "NDOYNKFWOCOOIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)", "smiles": "CCOc1cccc(c1)C(=O)N"}, {"compound_id": 2324284, "pref_name": "DIRLOTAPIDE", "inchikey": "TUOSYWCFRFNJBS-BHVANESWSA-N", "inchi": "InChI=1S/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)/t36-/m0/s1", "smiles": "CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1"}, {"compound_id": 3213482, "pref_name": "1,4-BENZENEDICARBOXAMIDE, N,N'-BIS[5-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL]-", "inchikey": "KGZMABLDPNAGFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H30N4O8/c55-43-33-17-9-21-37(41(33)45(57)31-15-7-19-35(39(31)43)51-47(59)27-11-3-1-4-12-27)53-49(61)29-23-25-30(26-24-29)50(62)54-38-22-10-18-34-42(38)46(58)32-16-8-20-36(40(32)44(34)56)52-48(60)28-13-5-2-6-14-28/h1-26H,(H,51,59)(H,52,60)(H,53,61)(H,54,62)", "smiles": "O=C(Nc1cccc2c1C(=O)c1cccc(NC(=O)c3ccc(cc3)C(=O)Nc3cccc4c3C(=O)c3cccc(NC(=O)c5ccccc5)c3C4=O)c1C2=O)c1ccccc1"}, {"compound_id": 3454207, "pref_name": "2-(3-((2,5-DIMETHYLPHENYLTHIO)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "KHIITQNONTVXRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO2S/c1-13-8-9-14(2)17(10-13)23-12-15-6-5-7-16(11-15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)", "smiles": "CNC(=O)C(OC)c1cccc(CSc2cc(C)ccc2C)c1"}, {"compound_id": 3231147, "pref_name": "2-(ISOPROPYL)-5-METHYLCYCLOHEXANECARBALDEHYDE", "inchikey": "AUABNXZOGNPUSY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-8(2)11-5-4-9(3)6-10(11)7-12/h7-11H,4-6H2,1-3H3", "smiles": "O=CC1CC(C)CCC1C(C)C"}, {"compound_id": 3255692, "pref_name": "BIS(4-FLUOROPHENYL)PHENYLPHOSPHINE OXIDE", "inchikey": "AAYLOGMTTMROGA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H13F2OP/c19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H", "smiles": "O=P(C=1C=CC=CC1)(C2=CC=C(F)C=C2)C3=CC=C(F)C=C3"}, {"compound_id": 3427909, "pref_name": "4-(3-DIFLUOROMETHYL-8-FLUORO-7-METHOXY-5H-ISOTHIOCHROMENO[4,3-C]PYRAZOL-1-YL)-BENZENESULFONAMIDE ", "inchikey": "SXDDZTZBQZLAJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3O3S2/c1-27-14-6-9-8-28-17-15(18(20)21)23-24(16(17)12(9)7-13(14)19)10-2-4-11(5-3-10)29(22,25)26/h2-7,18H,8H2,1H3,(H2,22,25,26)", "smiles": "COc1cc2CSc3c(nn(c4ccc(cc4)S(=O)(=O)N)c3c2cc1F)C(F)F"}, {"compound_id": 2128061, "pref_name": "RIMONABANT", "inchikey": "JZCPYUJPEARBJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)", "smiles": "Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1"}, {"compound_id": 3454361, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-((6-(2,2,3,3-TETRAFLUOROPROPOXY)PYRIDIN-3-YL)METHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "OMIVLSFTISPLFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClF4N4O2/c1-3-10-12(17)13(25(2)24-10)14(26)23-7-9-4-5-11(22-6-9)27-8-16(20,21)15(18)19/h4-6,15H,3,7-8H2,1-2H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(OCC(F)(F)C(F)F)nc2)c1Cl"}, {"compound_id": 3431472, "pref_name": "2'-BETA-METHYL-GUANOSINE", "inchikey": "YBCPDBIGXAUBDJ-KQYNXXCUSA-N", "inchi": "InChI=1S/C11H15N5O5/c1-20-2-4-6(17)7(18)10(21-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1", "smiles": "COC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N"}, {"compound_id": 3207942, "pref_name": "ETHYL 2-(2-ETHOXY-2-OXOETHOXY)PROPIONATE", "inchikey": "SFEWOHUGHVHUCA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O5/c1-4-12-8(10)6-14-7(3)9(11)13-5-2/h7H,4-6H2,1-3H3", "smiles": "O=C(OCC)COC(C(=O)OCC)C"}, {"compound_id": 3458021, "pref_name": "7-(6-BROMO-2H-BENZO[1,3]OXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "MUDZADQONARUFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16BrNO3/c24-19-8-4-7-16-13-25(14-27-23(16)19)17-9-10-18-20(26)12-21(28-22(18)11-17)15-5-2-1-3-6-15/h1-12H,13-14H2", "smiles": "Brc1cccc2CN(COc12)c3ccc4C(=O)C=C(Oc4c3)c5ccccc5"}, {"compound_id": 3240090, "pref_name": "SIMVASTATIN CARBOXYLIC ACID", "inchikey": "XWLXKKNPFMNSFA-HGQWONQESA-N", "inchi": "InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1", "smiles": "CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12"}, {"compound_id": 3247515, "pref_name": "1-(4-CHLOROBUTOXY)-4-METHYLBENZENE", "inchikey": "VWDLBAQKWPLCJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClO/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7H,2-3,8-9H2,1H3", "smiles": "Cc1ccc(OCCCCCl)cc1"}, {"compound_id": 3229981, "pref_name": "PERFLUOROSUBERIC ACID", "inchikey": "QYCPVKMFWNBDPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2F12O4/c9-3(10,1(21)22)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(23)24/h(H,21,22)(H,23,24)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)=O"}, {"compound_id": 3203392, "pref_name": "2-AMINOPHENYLHYDRAZINE DIHYDROCHLORIDE", "inchikey": "UKCJBTXHZRDRLH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9N3.2ClH/c7-5-3-1-2-4-6(5)9-8;;/h1-4,9H,7-8H2;2*1H", "smiles": "Cl.Cl.NNC=1C=CC=CC1N"}, {"compound_id": 3220260, "pref_name": "[1R-(1A,4A\u00df,10AA)]-4,4'-[[[1,2,3,4,4A,9,10,10A-OCTAHYDRO-7-ISOPROPYL-1,4A-DIMETHYLPHENANTHREN-1-YL]METHYL]IMINO]BISBUTAN-2-ONE", "inchikey": "YPAVIPVDMOLQQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H43NO2/c1-20(2)23-8-10-25-24(18-23)9-11-26-27(5,14-7-15-28(25,26)6)19-29(16-12-21(3)30)17-13-22(4)31/h8,10,18,20,26H,7,9,11-17,19H2,1-6H3", "smiles": "CC(C)c1ccc2c(CCC3C(C)(CCCC23C)CN(CCC(C)=O)CCC(C)=O)c1"}, {"compound_id": 3197750, "pref_name": "6,7,12B,13-TETRAHYDRO-2H,4H,10H-[1,3]DIOXOLO[4,5-G][1,3]DIOXOLO[7,8]ISOQUINOLINO[3,2-A]ISOQUINOLINE (TETRAHYDROCOPTISINE)", "inchikey": "UXYJCYXWJGAKQY-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1", "smiles": "C1CN2CC3=C(C[C@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6"}, {"compound_id": 3250271, "pref_name": "CIS-3-ACETYL-2,2-DIMETHYLCYCLOBUTYLACETIC ACID", "inchikey": "SIZDUQQDBXJXLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)", "smiles": "O=C(O)CC1CC(C(=O)C)C1(C)C"}, {"compound_id": 3215532, "pref_name": "3H-1,2,4-TRIAZOLE-3-THIONE, 2,4-DIHYDRO-5-METHYL-4-PHENYL-", "inchikey": "VITIJXJNRKRDKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3S/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)", "smiles": "Cc1n[nH]c(=S)n1c1ccccc1"}, {"compound_id": 3196609, "pref_name": "GLUTAMIC ACID DIMETHYL ESTER", "inchikey": "YEJSPQZHMWGIGP-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/t5-/m0/s1", "smiles": "COC(=O)CC[C@H](N)C(=O)OC"}, {"compound_id": 3215519, "pref_name": "15(S)-HETE", "inchikey": "JSFATNQSLKRBCI-VAEKSGALSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1", "smiles": "CCCCC[C@H](O)C=CC=C/C/C=CCC=C/CCCC(O)=O"}, {"compound_id": 3214791, "pref_name": "METHYL METHANETHIOSULFINATE", "inchikey": "RRGUMJYEQDVBFP-UHFFFAOYNA-N", "inchi": "InChI=1/C2H6OS2/c1-4-5(2)3/h1-2H3", "smiles": "CSS(=O)C"}, {"compound_id": 3439631, "pref_name": "2-CHLORO-N-(7-CYANO-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO)-1H-PYRROLIZIN-6-YL)ACETAMIDE", "inchikey": "SXLAMXLRNCGOIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19ClN4O3/c15-8-12(20)17-13-10(9-16)11-2-1-3-19(11)14(13,21)18-4-6-22-7-5-18/h13,21H,1-8H2,(H,17,20)", "smiles": "OC1(C(NC(=O)CCl)C(=C2CCCN12)C#N)N3CCOCC3"}, {"compound_id": 3229506, "pref_name": "3-PYRIDINECARBONITRILE, 5-[(3,4-DICHLOROPHENYL)AZO]-1,2-DIHYDRO-6-HYDROXY-1,4-DIMETHYL-2-OXO-", "inchikey": "OHXVEPRYGPIKAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2N4O2/c1-7-9(6-17)13(21)20(2)14(22)12(7)19-18-8-3-4-10(15)11(16)5-8/h3-5,18H,1-2H3/b19-12+", "smiles": "CN1C(=O)/C(=N/Nc2cc(Cl)c(Cl)cc2)/C(=C(C#N)C1=O)C"}, {"compound_id": 3230596, "pref_name": "BENZENETHIOL, 3-METHYL-", "inchikey": "WRXOZRLZDJAYDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3", "smiles": "Cc1cccc(S)c1"}, {"compound_id": 3199313, "pref_name": "5,6-DICHLORO-3-[2-(DIETHYLAMINO)ETHYL]-1-ETHYL-2-METHYLBENZIMIDAZOLIUM CHLORIDE MONOHYDROCHLORIDE", "inchikey": "GBNSKCPVDPAKLN-UHFFFAOYSA-M", "inchi": "InChI=1/C16H24Cl2N3.2ClH/c1-5-19(6-2)8-9-21-12(4)20(7-3)15-10-13(17)14(18)11-16(15)21;;/h10-11H,5-9H2,1-4H3;2*1H/q+1;;/p-1", "smiles": "[Cl-].Cl.ClC1=CC2=C(C=C1Cl)[N+](=C(N2CCN(CC)CC)C)CC"}, {"compound_id": 3446668, "pref_name": "4-METHYL-2-[2-(PROPAN-2-YLIDENE)HYDRAZINO]BENZO[D]THIAZOLE", "inchikey": "QVBFAWHLTFXLQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3S/c1-7(2)13-14-11-12-10-8(3)5-4-6-9(10)15-11/h4-6H,1-3H3,(H,12,14)", "smiles": "CC(=NNc1nc2c(C)cccc2s1)C"}, {"compound_id": 3244203, "pref_name": "2-BROMO-5-FLUOROBENZOIC ACID", "inchikey": "OQBMJMJZMDBQSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrFO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)", "smiles": "[O-]C(=O)c1cc(F)ccc1Br"}, {"compound_id": 3440646, "pref_name": "2,7-DIMETHYL-4,5,14,15-TETRAOXATETRACYCLO[6.4.1.1^{2,7}.1^{3,6}]PENTADECAN-13-ONE", "inchikey": "YXYZOIHCWUVAIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5/c1-12-7-5-3-4-6-8(9(7)14)13(2,18-12)11-15-10(12)16-17-11/h7-8,10-11H,3-6H2,1-2H3", "smiles": "CC12OC(C)(C3OOC1O3)C4CCCCC2C4=O"}, {"compound_id": 3257233, "pref_name": "CIPROXIMIDE", "inchikey": "YYGANUVABKDFDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)", "smiles": "c1cc(ccc1C23CC2C(=O)NC3=O)Cl"}, {"compound_id": 3209367, "pref_name": "3,3'-METHYLENEBIS(5-HYDROXYBENZENESULPHONIC) ACID", "inchikey": "XPRWEHOMFVEFRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O8S2/c14-10-2-8(4-12(6-10)22(16,17)18)1-9-3-11(15)7-13(5-9)23(19,20)21/h2-7,14-15H,1H2,(H,16,17,18)(H,19,20,21)", "smiles": "OC1=CC(=CC(CC2=CC(O)=CC(=C2)S(O)(=O)=O)=C1)S(O)(=O)=O"}, {"compound_id": 3205097, "pref_name": "3-[(3-SULFANYLBUTANOYL)OXY]-2,2-BIS{[(3-SULFANYLBUTANOYL)OXY]METHYL}PROPYL 3-SULFANYLBUTANOATE", "inchikey": "VTLHIRNKQSFSJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O8S4/c1-13(30)5-17(22)26-9-21(10-27-18(23)6-14(2)31,11-28-19(24)7-15(3)32)12-29-20(25)8-16(4)33/h13-16,30-33H,5-12H2,1-4H3", "smiles": "CC(S)CC(=O)OCC(COC(=O)CC(C)S)(COC(=O)CC(C)S)COC(=O)CC(C)S"}, {"compound_id": 3225929, "pref_name": "BENZAMIDE, N,N'-(10,15,16,17-TETRAHYDRO-5,10,15,17-TETRAOXO-5H-DINAPHTHO[2,3-A:2',3'-I]CARBAZOLE-4,11-DIYL)BIS-", "inchikey": "WZSLDJBBPHUGJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H23N3O6/c46-37-27-19-17-23-24-18-20-28-34(40(49)26-14-8-16-30(32(26)38(28)47)44-42(51)22-11-5-2-6-12-22)36(24)45-35(23)33(27)39(48)25-13-7-15-29(31(25)37)43-41(50)21-9-3-1-4-10-21/h1-20,45H,(H,43,50)(H,44,51)", "smiles": "O=C(Nc1cccc2c1C(=O)c1c(c3c(cc1)c1ccc4C(=O)c5c(NC(=O)c6ccccc6)cccc5C(=O)c4c1[nH]3)C2=O)c1ccccc1"}, {"compound_id": 3443776, "pref_name": "1-(2,5-DIMETHOXYBENZYLIDENE)-4-(2-PHENOXYPHENYL)SEMICARBAZIDE", "inchikey": "MTUVUWVMTMWTGU-HZHRSRAPSA-N", "inchi": "InChI=1S/C22H21N3O4/c1-27-18-12-13-20(28-2)16(14-18)15-23-25-22(26)24-19-10-6-7-11-21(19)29-17-8-4-3-5-9-17/h3-15H,1-2H3,(H2,24,25,26)/b23-15+", "smiles": "COc1ccc(OC)c(\\C=N\\NC(=O)Nc2ccccc2Oc3ccccc3)c1"}, {"compound_id": 3451901, "pref_name": "6-NITRO-N-(3-(4-NITROPHENYL)-5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZO[D]THIAZOL-2-AMINE", "inchikey": "WWOYQQYXBCPNFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12N8O4S/c29-27(30)14-5-3-12(4-6-14)18-23-24-19(13-2-1-9-21-11-13)26(18)25-20-22-16-8-7-15(28(31)32)10-17(16)33-20/h1-11H,(H,22,25)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nnc(c3cccnc3)n2Nc4nc5ccc(cc5s4)[N+](=O)[O-]"}, {"compound_id": 3438595, "pref_name": "1-[(4-CHLOROPHENYL)(4-METHOXYPHENYL)METHYL]NAPHTHALEN-2-OL", "inchikey": "PIPNRUUUVUXONF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClO2/c1-27-20-13-8-18(9-14-20)23(17-6-11-19(25)12-7-17)24-21-5-3-2-4-16(21)10-15-22(24)26/h2-15,23,26H,1H3", "smiles": "COc1ccc(cc1)C(c2ccc(Cl)cc2)c3c(O)ccc4ccccc34"}, {"compound_id": 3427784, "pref_name": "1'-[3-(3,4-DICHLOROPHENYL)-4-METHYL(2-NAPHTHYL)SULFONAMIDO-(3S)-BUTYL]SPIRO[2,3-DIHYDROBENZO[B]THIOPHENE-1-OXIDE-3,4'-(HEXAHYDROPYRIDINE)] ", "inchikey": "MRNGFCCVLNCTQA-YTAZJQBPSA-N", "inchi": "InChI=1S/C33H34Cl2N2O3S2/c1-36(42(39,40)28-12-10-24-6-2-3-7-25(24)20-28)22-27(26-11-13-30(34)31(35)21-26)14-17-37-18-15-33(16-19-37)23-41(38)32-9-5-4-8-29(32)33/h2-13,20-21,27H,14-19,22-23H2,1H3/t27-,41?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5ccc6ccccc6c5"}, {"compound_id": 3433416, "pref_name": "4-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]BUTYRIC ACID ETHYL ESTER", "inchikey": "CCPXXYXNDINDQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN5O4/c1-4-24(12-15-8-9-17(20)21-11-15)19-16(25(27)28)13-23(14-22(19)3)10-6-7-18(26)29-5-2/h8-9,11H,4-7,10,12-14H2,1-3H3", "smiles": "CCOC(=O)CCCN1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2"}, {"compound_id": 3225998, "pref_name": "1,3,5-TRIPHENYLCYCLOHEXANE, CIS,TRANS-", "inchikey": "YVPJVAWPIRGOJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-15,22-24H,16-18H2/t22-,23-,24-", "smiles": "C1C(CC(CC1c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3442568, "pref_name": "N-METHYL-1-(5-NITRO-1H-BENZO[D]IMIDAZOL-2-YL)-N-(QUINOLIN-8-YLMETHYL)METHANAMINE", "inchikey": "DAUCSSAUCMIBBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O2/c1-23(11-14-5-2-4-13-6-3-9-20-19(13)14)12-18-21-16-8-7-15(24(25)26)10-17(16)22-18/h2-10H,11-12H2,1H3,(H,21,22)", "smiles": "CN(Cc1cccc2cccnc12)Cc3nc4cc(ccc4[nH]3)[N+](=O)[O-]"}, {"compound_id": 3452891, "pref_name": "N-DODECYLCINNAMAMIDE", "inchikey": "VPKCYQSDPRKOHT-ISLYRVAYSA-N", "inchi": "InChI=1S/C21H33NO/c1-2-3-4-5-6-7-8-9-10-14-19-22-21(23)18-17-20-15-12-11-13-16-20/h11-13,15-18H,2-10,14,19H2,1H3,(H,22,23)/b18-17+", "smiles": "CCCCCCCCCCCCNC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3216676, "pref_name": "ETHYL DIETHANOLAMINE", "inchikey": "AKNUHUCEWALCOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3", "smiles": "CC[NH+](CCO)CCO"}, {"compound_id": 3448912, "pref_name": "N-{5-[2-(1-PYRROLIDINESULFAMOYL)-4,5-DIMETHOXY-BENZYL]-1,3,4-THIADIAZOL-2-YL}-N-(P-NITROPHENYL)AMINE", "inchikey": "VORPNCOUKYLVFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N5O6S2/c1-31-17-11-14(19(13-18(17)32-2)34(29,30)25-9-3-4-10-25)12-20-23-24-21(33-20)22-15-5-7-16(8-6-15)26(27)28/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,22,24)", "smiles": "COc1cc(Cc2nnc(Nc3ccc(cc3)[N+](=O)[O-])s2)c(cc1OC)S(=O)(=O)N4CCCC4"}, {"compound_id": 3205705, "pref_name": "AMYLOCAINE", "inchikey": "FDMBBCOBEAVDAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3", "smiles": "[Cl-].CCC(C)(CN(C)C)OC(=O)c1ccccc1.[H+]"}, {"compound_id": 3231583, "pref_name": "1-PROPYLPIPERAZINE DIHYDROCHLORIDE", "inchikey": "VVYGUYHMOZVCRM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16N2.2ClH/c1-2-5-9-6-3-8-4-7-9;;/h8H,2-7H2,1H3;2*1H", "smiles": "Cl.Cl.CCCN1CCNCC1"}, {"compound_id": 3218416, "pref_name": "2,4,6-TRINITROPHENYL 5-OXO-L-PROLINATE", "inchikey": "OHQGNVGQELARTB-LURJTMIESA-N", "inchi": "InChI=1S/C11H8N4O9/c16-9-2-1-6(12-9)11(17)24-10-7(14(20)21)3-5(13(18)19)4-8(10)15(22)23/h3-4,6H,1-2H2,(H,12,16)/t6-/m0/s1", "smiles": "[O-][N+](=O)c1cc(c(OC(=O)C2CCC(=O)N2)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3428249, "pref_name": "ISONICOTINIC ACID HEXYL ESTER", "inchikey": "MKYNICZKXITARB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-2-3-4-5-10-15-12(14)11-6-8-13-9-7-11/h6-9H,2-5,10H2,1H3", "smiles": "CCCCCCOC(=O)c1ccncc1"}, {"compound_id": 3257062, "pref_name": "2-BROMO-4-CYANO-6-IODOPHENYL BUTYRATE", "inchikey": "MKCUIACFRCEKRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9BrINO2/c1-2-3-10(15)16-11-8(12)4-7(6-14)5-9(11)13/h4-5H,2-3H2,1H3", "smiles": "CCCC(=O)Oc1c(Br)cc(cc1I)C#N"}, {"compound_id": 3429284, "pref_name": "1-(3-(1H-IMIDAZOL-1-YL)PROPYL)-3-METHYLTHIOUREA", "inchikey": "IKGBJMGGNGHTRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N4S/c1-9-8(13)11-3-2-5-12-6-4-10-7-12/h4,6-7H,2-3,5H2,1H3,(H2,9,11,13)", "smiles": "C\\N=C(/S)\\NCCCn1ccnc1"}, {"compound_id": 3436813, "pref_name": "4-(2-(1H-INDOL-3-YL)ETHYL)-1-((4-BENZYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)METHYL)-3-(4-METHYLBENZYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "KMEOTGZXNANPRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H29N7O2/c1-21-11-13-22(14-12-21)17-27-34-37(20-28-32-33-29(38)36(28)19-23-7-3-2-4-8-23)30(39)35(27)16-15-24-18-31-26-10-6-5-9-25(24)26/h2-14,18,31H,15-17,19-20H2,1H3,(H,33,38)", "smiles": "Cc1ccc(CC2=NN(CC3=NNC(=O)N3Cc4ccccc4)C(=O)N2CCc5c[nH]c6ccccc56)cc1"}, {"compound_id": 3262465, "pref_name": "TOMATIDINE", "inchikey": "XYNPYHXGMWJBLV-VXPJTDKGSA-N", "inchi": "InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1", "smiles": "CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1"}, {"compound_id": 3217272, "pref_name": "2-BENZOYL-N-(2-HYDROXYETHYL)-N-METHYLBENZAMIDE", "inchikey": "YQOHPRYMRZWLTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO3/c1-18(11-12-19)17(21)15-10-6-5-9-14(15)16(20)13-7-3-2-4-8-13/h2-10,19H,11-12H2,1H3", "smiles": "CN(CCO)C(=O)c1c(cccc1)C(=O)c1ccccc1"}, {"compound_id": 3198221, "pref_name": "(1R,5S)-3-(3-BUTEN-1-YL)-1,2,3,4,5,6-HEXAHYDRO-1,5-METHANO-8H-PYRIDO[1,2-A][1,5]DIAZOCIN-8-ONE (RHOMBIFOLINE)", "inchikey": "ZVTFRRVBMAUIQW-QWHCGFSZSA-N", "inchi": "InChI=1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/t12-,13+/m0/s1", "smiles": "C=CCCN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2"}, {"compound_id": 3445996, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID(4-BROMO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "XXKDTHWMSKSQIZ-CIAFOILYSA-N", "inchi": "InChI=1S/C19H15BrN2O2/c20-16-10-8-14(9-11-16)12-21-22-19(23)13-24-18-7-3-5-15-4-1-2-6-17(15)18/h1-12H,13H2,(H,22,23)/b21-12+", "smiles": "Brc1ccc(\\C=N\\NC(=O)COc2cccc3ccccc23)cc1"}, {"compound_id": 3239661, "pref_name": "1-(2-ETHYLHEXYL)-1,2-DIHYDRO-6-HYDROXY-4-METHYL-5-[(2-NITROPHENYL)AZO]-2-OXONICOTINONITRILE", "inchikey": "JPHFTJOCDPFXGY-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25N5O4/c1-4-6-9-15(5-2)13-25-20(27)16(12-22)14(3)19(21(25)28)24-23-17-10-7-8-11-18(17)26(29)30/h7-8,10-11,15,28H,4-6,9,13H2,1-3H3", "smiles": "N#CC=1C(=O)N(C(O)=C(N=NC=2C=CC=CC2[N+](=O)[O-])C1C)CC(CC)CCCC"}, {"compound_id": 3435990, "pref_name": "3,3-DIETHYL-4,5-DIHYDRO-5-(4-[4-CYANOPHENYL]PIPERAZINYLMETHYL)-2(3H)-FURANONE", "inchikey": "WDNPALPOPVXITI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O2/c1-3-20(4-2)13-18(25-19(20)24)15-22-9-11-23(12-10-22)17-7-5-16(14-21)6-8-17/h5-8,18H,3-4,9-13,15H2,1-2H3", "smiles": "CCC1(CC)CC(CN2CCN(CC2)c3ccc(cc3)C#N)OC1=O"}, {"compound_id": 3240669, "pref_name": "BUTYL (9Z,12Z,15Z)-9,12,15-OCTADECATRIENOATE", "inchikey": "QQNROWCMALTXCD-XQOKXTRKSA-N", "inchi": "InChI=1/C22H38O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h5,7,9-10,12-13H,3-4,6,8,11,14-21H2,1-2H3", "smiles": "O=C(OCCCC)CCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 3439782, "pref_name": "2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1-(4H)-YL)ACETOHYDRAZIDE", "inchikey": "QLGHNTOPTGUCQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N4O2/c1-5-2-3-7(13)11(10-5)4-6(12)9-8/h2-4,8H2,1H3,(H,9,12)", "smiles": "CC1=NN(CC(=O)NN)C(=O)CC1"}, {"compound_id": 3225848, "pref_name": "4-METHYL-N,N'-BIS(1,2,2-TRIMETHYLPROPYLIDENE)CYCLOHEXANE-1,3-DIAMINE", "inchikey": "KKAPTDXXXZADDX-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36N2/c1-13-10-11-16(20-14(2)18(4,5)6)12-17(13)21-15(3)19(7,8)9/h13,16-17H,10-12H2,1-9H3", "smiles": "N(=C(C)C(C)(C)C)C1CCC(C)C(N=C(C)C(C)(C)C)C1"}, {"compound_id": 3245100, "pref_name": "PHENOL, 4,\u200b4'-\u200b(1,\u200b1-\u200bDIOXIDO-\u200b3H-\u200b2,\u200b1-\u200bBENZOXATHIOL-\u200b3-\u200bYLIDENE)\u200bBIS[3-\u200bMETHYL-\u200b, SODIUM SALT (1:1)", "inchikey": "ALWHNCXHKCVHCK-UHFFFAOYSA-M", "inchi": "InChI=1/C21H18O5S.Na/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21;/h3-12,22-23H,1-2H3;/q;+1/p-1", "smiles": "[Na+].CC1=CC([O-])=CC=C1C1(OS(=O)(=O)C2=CC=CC=C12)C1=C(C)C=C(O)C=C1"}, {"compound_id": 3224433, "pref_name": "2-METHOXYMETHYL-P-PHENYLENEDIAMINE", "inchikey": "AVKBLCWBDLLVRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O/c1-11-5-6-4-7(9)2-3-8(6)10/h2-4H,5,9-10H2,1H3", "smiles": "COCc1cc(N)ccc1N"}, {"compound_id": 3200783, "pref_name": "4-CHLORORESORCINOL", "inchikey": "JQVAPEJNIZULEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H", "smiles": "Oc1ccc(Cl)c(O)c1"}, {"compound_id": 3250980, "pref_name": "1-(2-FLUOROPHENYL)PIPERAZINE", "inchikey": "IVTZRJKKXSKXKO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13FN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2", "smiles": "FC=1C=CC=CC1N2CCNCC2"}, {"compound_id": 3251376, "pref_name": "CYCLARBAMATE [INN:BAN:DCF]", "inchikey": "IRZVVDMCEZNNCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O4/c24-19(22-17-9-3-1-4-10-17)26-15-21(13-7-8-14-21)16-27-20(25)23-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,22,24)(H,23,25)", "smiles": "O=C(Nc1ccccc1)OCC1(COC(=O)Nc2ccccc2)CCCC1"}, {"compound_id": 3223152, "pref_name": "STREPTOZOTOCIN", "inchikey": "ZSJLQEPLLKMAKR-GKHCUFPYSA-N", "inchi": "InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1", "smiles": "CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O"}, {"compound_id": 3427748, "pref_name": "5-BUTYL-2-NAPHTHALEN-1-YLMETHYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "FLXRPKSXQBOIGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H29N7O/c1-2-3-15-29-34-38(21-25-11-8-10-23-9-4-5-12-26(23)25)31(39)37(29)20-22-16-18-24(19-17-22)27-13-6-7-14-28(27)30-32-35-36-33-30/h4-14,16-19H,2-3,15,20-21H2,1H3,(H,32,33,35,36)", "smiles": "CCCCC1=NN(Cc2cccc3ccccc23)C(=O)N1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6"}, {"compound_id": 3445585, "pref_name": "3-(4,6-DIMETHYLBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "CFABDIWQPQXMFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N3OS/c1-14-12-15(2)20-19(13-14)28-23(25-20)26-21(16-8-4-3-5-9-16)24-18-11-7-6-10-17(18)22(26)27/h3-13H,1-2H3", "smiles": "Cc1cc(C)c2nc(sc2c1)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3193009, "pref_name": "DICHLORMATE", "inchikey": "DSVOTYIOPGIVPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2NO2/c1-12-9(13)14-5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H,12,13)", "smiles": "CNC(=O)OCc1cc(Cl)c(Cl)cc1"}, {"compound_id": 3254831, "pref_name": "DIETHYL (PYRROLIDIN-1-YLMETHYL)PHOSPHONATE", "inchikey": "DOMZGECNJWVKAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20NO3P/c1-3-12-14(11,13-4-2)9-10-7-5-6-8-10/h3-9H2,1-2H3", "smiles": "CCOP(=O)(C[NH+]1CCCC1)OCC"}, {"compound_id": 3442753, "pref_name": "12-(6-PIPERIDIN-1-YL-HEXYL)-6,7-DIHYDRO-12H-5-THIA-12-AZA-DIBENZO[A,E]AZULENE", "inchikey": "WXHMGIPWTRAKMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H34N2S/c1(8-17-28-18-9-3-10-19-28)2-11-20-29-25-14-6-4-12-22(25)23-16-21-30-26-15-7-5-13-24(26)27(23)29/h4-7,12-15H,1-3,8-11,16-21H2", "smiles": "C(CCCn1c2c(CCSc3ccccc23)c4ccccc14)CCN5CCCCC5"}, {"compound_id": 3457196, "pref_name": "(E/Z)-3-(1,2-DIPHENYLETHENYL)PYRIDINE", "inchikey": "FUHUZWLONYPTMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N/c1-3-8-16(9-4-1)14-19(17-10-5-2-6-11-17)18-12-7-13-20-15-18/h1-15H", "smiles": "C(=C(/c1ccccc1)\\c2cccnc2)/c3ccccc3"}, {"compound_id": 3448830, "pref_name": "TERT-BUTYL((2R,3S,3AS,9BR)-2-ETHYL-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMEN-3-YLOXY)DIMETHYLSILANE", "inchikey": "HSOHTKJIALSTSM-BDXSIMOUSA-N", "inchi": "InChI=1S/C19H30O3Si/c1-7-15-17(22-23(5,6)19(2,3)4)18-16(21-15)14-11-9-8-10-13(14)12-20-18/h8-11,15-18H,7,12H2,1-6H3/t15-,16-,17+,18+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1O[Si](C)(C)C(C)(C)C"}, {"compound_id": 3211894, "pref_name": "2,5-DICHLORO-4-METHOXYPHENOL", "inchikey": "JXKFAPUUGWQXHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O2/c1-11-7-3-4(8)6(10)2-5(7)9/h2-3,10H,1H3", "smiles": "COc1cc(Cl)c(O)cc1Cl"}, {"compound_id": 3198394, "pref_name": "2,2'-AZOBISPHENOL", "inchikey": "JFEVWPNAOCPRHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10N2O2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16/h1-8,15-16H", "smiles": "OC=1C=CC=CC1N=NC=2C=CC=CC2O"}, {"compound_id": 3196298, "pref_name": "1-HEPTACOSANOL", "inchikey": "ULCZGKYHRYJXAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCO"}, {"compound_id": 3213504, "pref_name": "BENZENAMINE, 2-METHOXY-5-METHYL-4-[(4-NITROPHENYL)AZO]-", "inchikey": "TUSSBGHDSRBBFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O3/c1-9-7-12(15)14(21-2)8-13(9)17-16-10-3-5-11(6-4-10)18(19)20/h3-8H,15H2,1-2H3/b17-16-", "smiles": "COc1cc(N=Nc2ccc(cc2)[N+](=O)[O-])c(C)cc1N"}, {"compound_id": 2322082, "pref_name": "VIPADENANT", "inchikey": "HQSBCDPYXDGTCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)", "smiles": "Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N"}, {"compound_id": 3428345, "pref_name": "4-{2-BUTYL-5-[1,3-DIBUTYL-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID ", "inchikey": "XYGCGZJECLFCKR-QJOMJCCJSA-N", "inchi": "InChI=1S/C27H36N4O4/c1-4-7-10-24-28-18-22(31(24)19-20-11-13-21(14-12-20)26(33)34)17-23-25(32)30(16-9-6-3)27(35)29(23)15-8-5-2/h11-14,17-18H,4-10,15-16,19H2,1-3H3,(H,33,34)/b23-17-", "smiles": "CCCCN1C(=O)N(CCCC)\\C(=C/c2cnc(CCCC)n2Cc3ccc(cc3)C(=O)O)\\C1=O"}, {"compound_id": 3445595, "pref_name": "6,8-DIBROMO-3-(5-ETHOXYBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "RCZIAYKCECUNGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Br2N3O2S/c1-2-30-15-8-9-19-18(12-15)26-23(31-19)28-21(13-6-4-3-5-7-13)27-20-16(22(28)29)10-14(24)11-17(20)25/h3-12H,2H2,1H3", "smiles": "CCOc1ccc2sc(nc2c1)N3C(=O)c4cc(Br)cc(Br)c4N=C3c5ccccc5"}, {"compound_id": 3212152, "pref_name": "TETRADECYL HYDROGEN FUMARATE", "inchikey": "DQHWXDMKGYBSRD-CCEZHUSRSA-N", "inchi": "InChI=1/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18(21)15-14-17(19)20/h14-15H,2-13,16H2,1H3,(H,19,20)", "smiles": "O=C(O)C=CC(=O)OCCCCCCCCCCCCCC"}, {"compound_id": 3224664, "pref_name": "4-{6-[(METHANESULFONYL)OXY]-1-BENZOTHIOPHEN-2-YL}PHENYL METHANESULFONATE", "inchikey": "OPKQAMCWGICRGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O6S3/c1-24(17,18)21-13-6-3-11(4-7-13)15-9-12-5-8-14(10-16(12)23-15)22-25(2,19)20/h3-10H,1-2H3", "smiles": "CS(=O)(=O)Oc1ccc(cc1)-c1cc2ccc(OS(C)(=O)=O)cc2s1"}, {"compound_id": 3217516, "pref_name": "LACTOBIONIC ACID", "inchikey": "JYTUSYBCFIZPBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O"}, {"compound_id": 3431544, "pref_name": "4-CHLORO-2-(3,4DICHLOROPHENYLCARBAMOYL)-PHENYL PENTYLCARBAMATE ", "inchikey": "ZKUMGLNLTFCLPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19Cl3N2O3/c1-2-3-4-9-23-19(26)27-17-8-5-12(20)10-14(17)18(25)24-13-6-7-15(21)16(22)11-13/h5-8,10-11H,2-4,9H2,1H3,(H,23,26)(H,24,25)", "smiles": "CCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)c(Cl)c2"}, {"compound_id": 3257625, "pref_name": "(Z,Z)-2-HYDROXY-5-METHOXY-3-(8,11,14-PENTADECATRIENYL)-2,5-CYCLOHEXADIENE-1,4-DIONE (SORGOLEONE)", "inchikey": "FGWRUVXUQWGLOX-AFJQJTPPSA-N", "inchi": "InChI=1/C22H30O4/c1-4-5-13-18(26-3)14-11-9-7-6-8-10-12-17(2)21-19(23)15-16-20(24)22(21)25/h5,7-10,13,15-18,25H,4,6,11-12,14H2,1-3H3/b9-7-,10-8-,13-5+", "smiles": "COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=CC/C=CCC=C)O"}, {"compound_id": 3252138, "pref_name": "CHLORBENZOXAMINE", "inchikey": "VEVSKUJZSMGTMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3", "smiles": "Cc1ccccc1CN1CCN(CCOC(c2ccccc2)c2ccccc2Cl)CC1"}, {"compound_id": 3434348, "pref_name": "1-((4-(4,6-DIMETHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-4-(2-NITROBENZYLIDENEAMINO)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "NFMXPRDFVPTQNC-BRJLIKDPSA-N", "inchi": "InChI=1S/C21H22F3N9O2S/c1-14-11-15(2)27-19(26-14)30-9-7-29(8-10-30)13-31-20(36)32(18(28-31)21(22,23)24)25-12-16-5-3-4-6-17(16)33(34)35/h3-6,11-12H,7-10,13H2,1-2H3/b25-12+", "smiles": "Cc1cc(C)nc(n1)N2CCN(CN3N=C(N(\\N=C\\c4ccccc4[N+](=O)[O-])C3=S)C(F)(F)F)CC2"}, {"compound_id": 3444247, "pref_name": "6-(M-TOLYLAMINO)-1,3,5-TRIAZINE-2,4-DIYL BIS(O-TOLYLCARBAMODITHIOATE)", "inchikey": "BLCCHTRFZCLLPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6S4/c1-16-9-8-12-19(15-16)27-22-30-23(35-25(33)28-20-13-6-4-10-17(20)2)32-24(31-22)36-26(34)29-21-14-7-5-11-18(21)3/h4-15H,1-3H3,(H,28,33)(H,29,34)(H,27,30,31,32)", "smiles": "Cc1cccc(Nc2nc(SC(=S)Nc3ccccc3C)nc(SC(=S)Nc4ccccc4C)n2)c1"}, {"compound_id": 3199176, "pref_name": "LUMIRACOXIB M22", "inchikey": "SEZLIFDZXOQYCW-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H21ClFNO9/c1-8-2-3-13(24-15-11(22)6-10(25)7-12(15)23)9(4-8)5-14(26)32-21-18(29)16(27)17(28)19(33-21)20(30)31/h2-4,6-7,16-19,21,24-25,27-29H,5H2,1H3,(H,30,31)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "Cc1ccc(c(c1)CC(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Nc1c(cc(cc1F)O)Cl"}, {"compound_id": 3194009, "pref_name": "STREPTONICOZID", "inchikey": "HMFQVNSGOYGSPO-NFSLGCCLSA-N", "inchi": "InChI=1S/C27H44N10O12/c1-9-27(45,8-34-37-22(44)10-3-5-33-6-4-10)21(49-23-14(32-2)18(42)15(39)11(7-38)47-23)24(46-9)48-20-13(36-26(30)31)16(40)12(35-25(28)29)17(41)19(20)43/h3-6,9,11-21,23-24,32,38-43,45H,7-8H2,1-2H3,(H4,28,29,35)(H4,30,31,36)/b37-34+", "smiles": "CNC1C(O)C(O)C(CO)OC1OC2C(OC(C)C2(O)/C=N/NC(=O)c3ccncc3)OC4C(O)C(O)C(N=C(N)N)C(O)C4N=C(N)N"}, {"compound_id": 3193838, "pref_name": "1,1,2,2,3,4,4,5,5,6-DECAFLUORO-3,6-BIS(TRIFLUOROMETHYL)CYCLOHEXANE", "inchikey": "LYMIGLGNHPPIQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F16/c9-1(7(19,20)21)3(11,12)5(15,16)2(10,8(22,23)24)6(17,18)4(1,13)14", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F"}, {"compound_id": 3455043, "pref_name": "(+)-TETRAHYDROFURAN-3-YL ACETATE ", "inchikey": "DIRLDPKYOATBIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-5(7)9-6-2-3-8-4-6/h6H,2-4H2,1H3", "smiles": "CC(=O)OC1CCOC1"}, {"compound_id": 3254540, "pref_name": "BENZO[GHI]FLUORANTHENE", "inchikey": "YEIHPPOCKIHUQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H10/c1-3-11-7-9-13-10-8-12-4-2-6-15-14(5-1)16(11)18(13)17(12)15/h1-10H", "smiles": "C=1C=C2C=CC3=CC=C4C=CC=C5C(C1)=C2C3=C45"}, {"compound_id": 3248049, "pref_name": "3-[2-(DIETHYLAMINO)ETHYL]-7-HYDROXY-4-METHYL-2H-1-BENZOPYRAN-2-ONE HYDROCHLORIDE", "inchikey": "RLJNKMCFVQMDFR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H21NO3.ClH/c1-4-17(5-2)9-8-14-11(3)13-7-6-12(18)10-15(13)20-16(14)19;/h6-7,10,18H,4-5,8-9H2,1-3H3;1H", "smiles": "Cl.O=C1OC=2C=C(O)C=CC2C(=C1CCN(CC)CC)C"}, {"compound_id": 2128023, "pref_name": "REMETINOSTAT", "inchikey": "XDZAHHULFQIBFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18)", "smiles": "COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1"}, {"compound_id": 3225836, "pref_name": "SUCCINAMIC ACID", "inchikey": "JDVPQXZIJDEHAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)", "smiles": "NC(=O)CCC(=O)O"}, {"compound_id": 3446317, "pref_name": "(S)-3-(3,5-DICHLOROPHENYL)-1-(3-HYDROXY-4-METHOXYPHENYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "ROOHCVGTCVPPCJ-LKXKKQBMSA-N", "inchi": "InChI=1S/C25H26Cl2N2O8/c1-25(2)36-22-21(34-4)20(35-23(22)37-25)16-11-19(31)29(15-8-12(26)7-13(27)9-15)24(32)28(16)14-5-6-18(33-3)17(30)10-14/h5-10,16,20-23,30H,11H2,1-4H3/t16-,20+,21-,22+,23+/m0/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(C(=O)N3c4ccc(OC)c(O)c4)c5cc(Cl)cc(Cl)c5"}, {"compound_id": 3448823, "pref_name": "2-(1H-BENZIMIDAZOL-2-YL)-5-PROPYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "KZCNMVMOEPHURN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4OS/c1-2-7-18-12-16-15-11(17-12)10-13-8-5-3-4-6-9(8)14-10/h3-6H,2,7H2,1H3,(H,13,14)", "smiles": "CCCSc1oc(nn1)c2nc3ccccc3[nH]2"}, {"compound_id": 3439840, "pref_name": "5-CHLORO-1-((DIETHYLAMINO)METHYL)-3-(3-PHENETHYL-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YLIMINO)INDOLIN-2-ONE", "inchikey": 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3428278, "pref_name": "2-(2-ETHOXY-BENZYL)-NAPHTHALEN-1-OL ", "inchikey": "DFCOUQDSJZFNGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O2/c1-2-21-18-10-6-4-8-15(18)13-16-12-11-14-7-3-5-9-17(14)19(16)20/h3-12,20H,2,13H2,1H3", "smiles": "CCOc1ccccc1Cc2ccc3ccccc3c2O"}, {"compound_id": 3220402, "pref_name": "2,3',4,4'-TETRACHLOROBIPHENYL (PCB 66)", "inchikey": "RKLLTEAEZIJBAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6H", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=CC(Cl)=C(Cl)C=C1"}, {"compound_id": 3257966, "pref_name": "DODECANEDIOIC ACID, DIISOOCTYL ESTER", "inchikey": "SKVONPNVOSXTBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H54O4/c1-25(2)19-13-11-17-23-31-27(29)21-15-9-7-5-6-8-10-16-22-28(30)32-24-18-12-14-20-26(3)4/h25-26H,5-24H2,1-4H3", "smiles": "CC(C)CCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCC(C)C"}, {"compound_id": 3203077, "pref_name": "AMIGLUMIDE", "inchikey": "LFMMKOQRKPJBIG-UHFFFAOYSA-N", "inchi": 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"MUXGAZFAAQWFLD-GQCTYLIASA-N", "inchi": "InChI=1/C10H19ClO2/c1-3-12-10(2)13-9-7-5-4-6-8-11/h4,6,10H,3,5,7-9H2,1-2H3", "smiles": "ClCC=CCCCOC(OCC)C"}, {"compound_id": 3434059, "pref_name": "(E)-4-ETHOXY-4-OXOBUT-2-EN-2-YL 2-CHLORO-5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)BENZOATE", "inchikey": "JIPPBHMEFVZDKX-DHZHZOJOSA-N", "inchi": "InChI=1S/C20H15Cl2F3O5/c1-3-28-18(26)8-11(2)29-19(27)14-10-13(5-6-15(14)21)30-17-7-4-12(9-16(17)22)20(23,24)25/h4-10H,3H2,1-2H3/b11-8+", "smiles": "CCOC(=O)\\C=C(/C)\\OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl"}, {"compound_id": 3430969, "pref_name": "PATULITRIN", "inchikey": "AFCDXKGLUDDXCK-LMTLLXHESA-N", "inchi": "InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m1/s1", "smiles": "COc1c(O)c2C(=O)C(=C(Oc2cc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)c(O)c4)O"}, {"compound_id": 3438443, "pref_name": "(E)-2,4-DICHLORO-4'-AMINOCHALCONE", "inchikey": "KWGJIGYFRVSOSI-XBXARRHUSA-N", "inchi": "InChI=1S/C15H11Cl2NO/c16-12-5-1-10(14(17)9-12)4-8-15(19)11-2-6-13(18)7-3-11/h1-9H,18H2/b8-4+", "smiles": "Nc1ccc(cc1)C(=O)\\C=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3440246, "pref_name": "2-(DICHLOROMETHYL)-2-METHYL-1,3-DIOXOCANE", "inchikey": "FVVUKOVWQOHHNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14Cl2O2/c1-8(7(9)10)11-5-3-2-4-6-12-8/h7H,2-6H2,1H3", "smiles": "CC1(OCCCCCO1)C(Cl)Cl"}, {"compound_id": 3231711, "pref_name": "COBALT DIOLEATE", "inchikey": "LHEFLUZWISWYSQ-CVBJKYQLSA-L", "inchi": "InChI=1/2C18H34O2.Co/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Co+2].CCCCCCCCC=C/CCCCCCCC(=O)[O-].CCCCCCCCC=C/CCCCCCCC(=O)[O-]"}, {"compound_id": 3239165, "pref_name": "DIHYDROARTEMISININ", "inchikey": "BJDCWCLMFKKGEE-ISOSDAIHSA-N", "inchi": "InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14-,15-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4"}, {"compound_id": 3455699, "pref_name": "ISOCOCHLIOQUINONE C", "inchikey": "NZUVNIFDHVYNAE-AXSAHRJFSA-N", "inchi": "InChI=1S/C28H40O7/c1-8-14(2)21(30)15(3)16-13-17(29)20-23(32)25-27(6)11-9-18(26(4,5)33)34-19(27)10-12-28(25,7)35-24(20)22(16)31/h13-15,18-19,25,29,31,33H,8-12H2,1-7H3/t14-,15-,18+,19+,25+,27-,28+/m0/s1", "smiles": "CC[C@H](C)C(=O)[C@@H](C)c1cc(O)c2C(=O)[C@H]3[C@@](C)(CC[C@H]4O[C@H](CC[C@]34C)C(C)(C)O)Oc2c1O"}, {"compound_id": 3216068, "pref_name": "NEOPENTYL GLYCOL BIS(2-ETHYLHEXANOATE)", "inchikey": "GORMSINSWZJIKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O4/c1-7-11-13-17(9-3)19(22)24-15-21(5,6)16-25-20(23)18(10-4)14-12-8-2/h17-18H,7-16H2,1-6H3", "smiles": "CCCCC(CC)C(=O)OCC(C)(C)COC(=O)C(CC)CCCC"}, {"compound_id": 3453474, "pref_name": "METHYL 2-(2-((3-(4-TERT-BUTYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "RRPSIKRWKUSXGZ-HAVVHWLPSA-N", "inchi": "InChI=1S/C27H32N2O4/c1-18-24(19-12-14-21(15-13-19)27(2,3)4)28-29(5)25(18)33-16-20-10-8-9-11-22(20)23(17-31-6)26(30)32-7/h8-15,17H,16H2,1-7H3/b23-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(cc3)C(C)(C)C"}, {"compound_id": 3209617, "pref_name": "ACETOXIME", "inchikey": "PXAJQJMDEXJWFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3", "smiles": "CC(C)=NO"}, {"compound_id": 3447079, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(4-FLUOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "MQLJEEGVQCVYCI-JXMROGBWSA-N", "inchi": "InChI=1S/C16H11FN2O/c17-12-8-5-11(6-9-12)7-10-15(20)16-18-13-3-1-2-4-14(13)19-16/h1-10H,(H,18,19)/b10-7+", "smiles": "Fc1ccc(\\C=C\\C(=O)c2nc3ccccc3[nH]2)cc1"}, {"compound_id": 3428506, "pref_name": "(5-METHYL-1H-INDOL-2-YL)-(4-METHYL-PIPERAZIN-1-YL)-METHANONE ", "inchikey": "XJMMCJLQDZQDAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O/c1-11-3-4-13-12(9-11)10-14(16-13)15(19)18-7-5-17(2)6-8-18/h3-4,9-10,16H,5-8H2,1-2H3", "smiles": "CN1CCN(CC1)C(=O)c2cc3cc(C)ccc3[nH]2"}, {"compound_id": 3212936, "pref_name": "METOSULAM", "inchikey": "VGHPMIFEKOFHHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3", "smiles": "COc1cc(OC)n2nc(nc2n1)S(=O)(=O)Nc1c(Cl)ccc(C)c1Cl"}, {"compound_id": 3454042, "pref_name": "ETHYL 4-AMINO-2-(2-CHLOROBENZYLIMINO)-3-PHENYL-2,3-DIHYDROTHIAZOLE-5-CARBOXYLATE", "inchikey": "BZMVPJJCMGJDSH-QOCHGBHMSA-N", "inchi": "InChI=1S/C19H18ClN3O2S/c1-2-25-18(24)16-17(21)23(14-9-4-3-5-10-14)19(26-16)22-12-13-8-6-7-11-15(13)20/h3-11H,2,12,21H2,1H3/b22-19-", "smiles": "CCOC(=O)C1=C(N)N(\\C(=N\\Cc2ccccc2Cl)\\S1)c3ccccc3"}, {"compound_id": 3233820, "pref_name": "PHENGLUTARIMIDE", "inchikey": "BFMBKRQFMIILCH-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)", "smiles": "O=C1NC(=O)C(C=2C=CC=CC2)(CC1)CCN(CC)CC"}, {"compound_id": 3449016, "pref_name": "1-BENZYL-3-(HYDROXY(4-(TRIFLUOROMETHYL)PHENYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "BVIZHIWREDUGIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20F3NO2/c21-20(22,23)16-10-8-15(9-11-16)18(25)17-7-4-12-24(19(17)26)13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17-18,25H,4,7,12-13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3209795, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 1-[BIS[4-(DIETHYLAMINO)PHENYL]METHYL]-", "inchikey": "BCYNJKQQXIODNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H36N2O6S2/c1-5-32(6-2)25-15-9-23(10-16-25)30(24-11-17-26(18-12-24)33(7-3)8-4)31-28-21-27(40(34,35)36)19-13-22(28)14-20-29(31)41(37,38)39/h9-21,30H,5-8H2,1-4H3,(H,34,35,36)(H,37,38,39)", "smiles": "CCN(CC)c1ccc(cc1)C(c1ccc(cc1)N(CC)CC)c1c(ccc2c1cc(cc2)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3258222, "pref_name": "NONACHLOR", "inchikey": "OCHOKXCPKDPNQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H", "smiles": "ClC1C(Cl)C2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl"}, {"compound_id": 3204894, "pref_name": "2,2'-METHYLENEBIS(4,6-BIS((DIMETHYLAMINO)METHYL)PHENOL)", "inchikey": "AVNDZZHKCFPIKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H40N4O2/c1-26(2)14-18-9-20(24(30)22(11-18)16-28(5)6)13-21-10-19(15-27(3)4)12-23(25(21)31)17-29(7)8/h9-12,30-31H,13-17H2,1-8H3", "smiles": "CN(C)Cc1cc(CN(C)C)c(O)c(Cc2c(O)c(CN(C)C)cc(CN(C)C)c2)c1"}, {"compound_id": 3459961, "pref_name": "4-AMINO-N-((4-OXO-3-P-TOLYL-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "BNOIKKBVTADVKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O3S/c1-15-6-10-17(11-7-15)26-21(25-20-5-3-2-4-19(20)22(26)27)14-24-30(28,29)18-12-8-16(23)9-13-18/h2-13,24H,14,23H2,1H3", "smiles": "Cc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CNS(=O)(=O)c4ccc(N)cc4"}, {"compound_id": 3450983, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-((6-PROPOXYPYRIDIN-3-YL)METHYLAMINO)ACRYLATE", "inchikey": "POOZOUOMGARTGS-ICFOKQHNSA-N", "inchi": "InChI=1S/C18H25N3O4S/c1-4-8-24-16-7-6-14(12-20-16)13-21-17(26-3)15(11-19)18(22)25-10-9-23-5-2/h6-7,12,21H,4-5,8-10,13H2,1-3H3/b17-15-", "smiles": "CCCOc1ccc(CN\\C(=C(/C#N)\\C(=O)OCCOCC)\\SC)cn1"}, {"compound_id": 2125582, "pref_name": "VARENICLINE", "inchikey": "JQSHBVHOMNKWFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2", "smiles": "c1cnc2cc3c(cc2n1)C1CNCC3C1"}, {"compound_id": 3224688, "pref_name": "DIMETHYL ADIPATE", "inchikey": "UDSFAEKRVUSQDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3", "smiles": "COC(=O)CCCCC(=O)OC"}, {"compound_id": 3223840, "pref_name": "2-SULFOETHYL OLEATE SODIUM SALT", "inchikey": "MCFLGJDKSROECH-KVVVOXFISA-M", "inchi": "InChI=1S/C20H38O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)25-18-19-26(22,23)24;/h9-10H,2-8,11-19H2,1H3,(H,22,23,24);/q;+1/p-1/b10-9-;", "smiles": "[Na+].CCCCCCCCC=C/CCCCCCCC(=O)OCCS(=O)(=O)[O-]"}, {"compound_id": 3458506, "pref_name": "(S)-METHYL 2-((S)-2-((E)-3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDO)-3-(1H-INDOL-3-YL)PROPANAMIDO)-3-(1H-INDOL-3-YL)PROPANOATE", "inchikey": "VVBSWVPWFBXSMX-YIWZUPOISA-N", "inchi": "InChI=1S/C32H30N4O6/c1-42-32(41)27(16-21-18-34-25-9-5-3-7-23(21)25)36-31(40)26(15-20-17-33-24-8-4-2-6-22(20)24)35-30(39)13-11-19-10-12-28(37)29(38)14-19/h2-14,17-18,26-27,33-34,37-38H,15-16H2,1H3,(H,35,39)(H,36,40)/b13-11+/t26-,27-/m0/s1", "smiles": "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)\\C=C\\c5ccc(O)c(O)c5"}, {"compound_id": 3210763, "pref_name": "1,3-DICHLORO-7-OXABICYCLO[4.1.0]HEPTA-3,5-DIENE-2-CARBONITRILE", "inchikey": "IFPXJNRREXKNOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NO/c8-5-1-2-6-7(9,11-6)4(5)3-10/h1-2,4H", "smiles": "C1=C(C(C#N)C2(C(=C1)O2)Cl)Cl"}, {"compound_id": 3430977, "pref_name": "2-TRIDECANONE", "inchikey": "CYIFVRUOHKNECG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)C"}, {"compound_id": 3242685, "pref_name": "N-HYDROXY-N-PHENYLACETAMIDE", "inchikey": "GMJUGPZVHVVVCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,11H,1H3", "smiles": "CC(=O)N(c1ccccc1)O"}, {"compound_id": 3459525, "pref_name": "3-(5-CHLORO-1-METHYL-1H-INDOL-3-YL)-N-((5-CHLORO-1H-INDOL-3-YL)METHYL)PROPANAMIDE", "inchikey": "WUVBIOYVNVNBDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl2N3O/c1-26-12-13(18-9-16(23)4-6-20(18)26)2-7-21(27)25-11-14-10-24-19-5-3-15(22)8-17(14)19/h3-6,8-10,12,24H,2,7,11H2,1H3,(H,25,27)", "smiles": "Cn1cc(CCC(=O)NCc2c[nH]c3ccc(Cl)cc23)c4cc(Cl)ccc14"}, {"compound_id": 3450496, "pref_name": "3,9-DIBROMO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "JRRCUQMXEGXHDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Br2N2/c16-12-3-1-10-7-18-9-19(14(10)5-12)8-11-2-4-13(17)6-15(11)18/h1-6H,7-9H2", "smiles": "Brc1ccc2CN3CN(Cc4ccc(Br)cc34)c2c1"}, {"compound_id": 3241435, "pref_name": "6-HYDROXYDIHYDROTHEASPIRANE", "inchikey": "LJOISVFAMDWVFA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-10-6-9-13(15-10)11(2,3)7-5-8-12(13,4)14/h10,14H,5-9H2,1-4H3", "smiles": "CC1CCC2(O1)C(C)(C)CCCC2(C)O"}, {"compound_id": 3229450, "pref_name": "4-(ALLYLCARBAMOYL)-3-METHYL-5-(TRIMETHYLSILYL)THIOPHENE-2-CARBOXYLIC ACID", "inchikey": "BXRKSNZZXHWBTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO3SSi/c1-6-7-14-11(15)9-8(2)10(12(16)17)18-13(9)19(3,4)5/h6H,1,7H2,2-5H3,(H,14,15)(H,16,17)", "smiles": "O=C(NCC=C)c1c(C)c(sc1[Si](C)(C)C)C(=O)O"}, {"compound_id": 3236605, "pref_name": "(5R,8S,11R,12S,15S,18S,19S,22R)-8-(3-GUANIDINOPROPYL)-15-(4-HYDROXYBENZYL)-18-((1E,3E,5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTA-1,3-DIEN-1-YL)-1,5,12,19-TETRAMETHYL-2-METHYLENE-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOSANE-11,22-DICARBOXYLIC ACID", "inchikey": "YCVNLMLOLNNEKI-GJRPNUFSSA-N", "inchi": "InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)58-38(15-12-24-55-52(53)54)48(69)61-43(51(73)74)31(4)45(66)60-40(49(70)57-37)26-35-17-19-36(63)20-18-35/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,70)(H,58,67)(H,59,65)(H,60,66)(H,61,69)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/m0/s1", "smiles": "CO[C@H]([C@H](/C=C(/C=C/[C@H]1[C@@H](C(N[C@H](CCC(N(C(C(N[C@@H](C(N[C@H](C(N[C@@H](C(O)=O)[C@H](C)C(N[C@@H](CC2=CC=C(O)C=C2)C(N1)=O)=O)=O)CCCNC(N)=N)=O)C)=O)=C)C)=O)C(O)=O)=O)C)C)C)CC3=CC=CC=C3"}, {"compound_id": 3204197, "pref_name": "N-(4-FLUOROPHENYL)ETHYLENEDIAMINE", "inchikey": "CSGVXMPCKSSCSY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11FN2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,11H,5-6,10H2", "smiles": "FC1=CC=C(C=C1)NCCN"}, {"compound_id": 3220698, "pref_name": "DAGAPAMIL", "inchikey": "BGCVNLXQFOHWMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H56N2O4/c1-7-8-9-10-11-12-13-14-15-16-22-36(29-37,31-27-33(40-4)35(42-6)34(28-31)41-5)23-18-24-38(2)25-21-30-19-17-20-32(26-30)39-3/h17,19-20,26-28H,7-16,18,21-25H2,1-6H3", "smiles": "CCCCCCCCCCCCC(CCCN(C)CCc1cccc(OC)c1)(C#N)c2cc(OC)c(OC)c(OC)c2"}, {"compound_id": 3206015, "pref_name": "TETRADECANOIC ACID, OCTYL ESTER", "inchikey": "QWPNJOHZHSJFIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22(23)24-21-19-17-10-8-6-4-2/h3-21H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)OCCCCCCCC"}, {"compound_id": 3232950, "pref_name": "2-CHLORO-3-METHYL-9H-THIOXANTHEN-9-ONE", "inchikey": "DEBJMHLLCFSQFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClOS/c1-8-6-13-10(7-11(8)15)14(16)9-4-2-3-5-12(9)17-13/h2-7H,1H3", "smiles": "Cc1cc2c(cc1Cl)c(=O)c1c(s2)cccc1"}, {"compound_id": 3228979, "pref_name": "35-HYDROXY-3,6,9,12,15,18,21,24,27,30,33-UNDECAOXAPENTATRIACONTYL OCTANOATE", "inchikey": "VCCMCKSRLNBHCC-UHFFFAOYSA-N", "smiles": "CCCCCCCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)=O"}, {"compound_id": 3434701, "pref_name": "2-ETHOXYETHYL 2-CYANO-4-METHYL-3-((3-(4-(TRIFLUOROMETHYL)PHENYL)-1,2,4-OXADIAZOL-5-YL)METHYLAMINO)PENT-2-ENOATE", "inchikey": "OYVAGNCHSYGEAP-VLGSPTGOSA-N", "inchi": "InChI=1S/C21H23F3N4O4/c1-4-30-9-10-31-20(29)16(11-25)18(13(2)3)26-12-17-27-19(28-32-17)14-5-7-15(8-6-14)21(22,23)24/h5-8,13,26H,4,9-10,12H2,1-3H3/b18-16-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(n1)c2ccc(cc2)C(F)(F)F)\\C(C)C)\\C#N"}, {"compound_id": 3203119, "pref_name": "2-CHLORO-5-METHOXY-4-(2-PYRIDYLAMINO)ANILINE", "inchikey": "YTXHHNWAQVDITA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClN3O/c1-17-11-7-9(14)8(13)6-10(11)16-12-4-2-3-5-15-12/h2-7H,14H2,1H3,(H,15,16)", "smiles": "COc1cc(N)c(Cl)cc1Nc1ncccc1"}, {"compound_id": 3248574, "pref_name": "3-METHYL-4-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)BUTAN-2-OL", "inchikey": "KIFXFEPQLGDGAP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c1-9(11(3)14)8-12-7-6-10(2)13(12,4)5/h6,9,11-12,14H,7-8H2,1-5H3", "smiles": "CC(O)C(C)CC1CC=C(C)C1(C)C"}, {"compound_id": 3211896, "pref_name": "(E)-2-DECEN-4-YNOIC ACID", "inchikey": "LHIWBBKVOUBCLM-CMDGGOBGSA-N", "inchi": "InChI=1/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-5H2,1H3,(H,11,12)", "smiles": "O=C(O)C=CC#CCCCCC"}, {"compound_id": 3193695, "pref_name": "ISOPROPYL DIHYDROGEN PHOSPHATE", "inchikey": "QPPQHRDVPBTVEV-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)", "smiles": "O=P(O)(O)OC(C)C"}, {"compound_id": 3239096, "pref_name": "FLOPROPIONE", "inchikey": "PTHLEKANMPKYDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3", "smiles": "CCC(=O)c1c(O)cc(O)cc1O"}, {"compound_id": 3261332, "pref_name": "(Z)-4-DECENOIC ACID", "inchikey": "XKZKQTCECFWKBN-SREVYHEPSA-N", "inchi": "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)", "smiles": "O=C(O)CCC=CCCCCC"}, {"compound_id": 3222743, "pref_name": "(E)-2-METHYLCROTONOYL CHLORIDE", "inchikey": "TUNLYEHIVPWOHK-ONEGZZNKSA-N", "inchi": "InChI=1/C5H7ClO/c1-3-4(2)5(6)7/h3H,1-2H3", "smiles": "O=C(Cl)C(=CC)C"}, {"compound_id": 3241293, "pref_name": "AMINOTADALAFIL", "inchikey": "VUKJGAVIWMPOOJ-FOIQADDNSA-N", "inchi": "InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1", 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"InChI=1S/C11H13N3O3/c1-2-3-6-12-11(15)8-4-5-10-9(7-8)13-17-14(10)16/h4-5,7H,2-3,6H2,1H3,(H,12,15)", "smiles": "CCCCNC(=O)c1ccc2c(c1)no[n+]2[O-]"}, {"compound_id": 3446251, "pref_name": "(Z)-5-(4-(2-(4-NITROPHENOXY)ETHOXY)BENZYLIDENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "HYFPTNYHKWJBMB-WJDWOHSUSA-N", "inchi": "InChI=1S/C18H14N2O6S/c21-17-16(27-18(22)19-17)11-12-1-5-14(6-2-12)25-9-10-26-15-7-3-13(4-8-15)20(23)24/h1-8,11H,9-10H2,(H,19,21,22)/b16-11-", "smiles": "[O-][N+](=O)c1ccc(OCCOc2ccc(\\C=C\\3/SC(=O)NC3=O)cc2)cc1"}, {"compound_id": 3460044, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N-TERT-BUTYL-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "NNVCQUGSNITOPM-GXESYUSNSA-N", "inchi": "InChI=1S/C24H40N2O2/c1-22(2,3)25-21(28)18-9-8-16-15-7-10-19-24(5,14-12-20(27)26(19)6)17(15)11-13-23(16,18)4/h15-19H,7-14H2,1-6H3,(H,25,28)/t15-,16-,17-,18+,19+,23-,24+/m0/s1", "smiles": "CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O"}, {"compound_id": 3201791, "pref_name": "PHENAZINE-2,3-DIYLDIAMINE", "inchikey": "VZPGINJWPPHRLS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10N4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H,13-14H2", "smiles": "N1=C2C=CC=CC2=NC3=CC(N)=C(N)C=C13"}, {"compound_id": 3252596, "pref_name": "2,4-DIMETHYLHEXANOIC ACID", "inchikey": "GMWSHXONQKXRHS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-4-6(2)5-7(3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)", "smiles": "O=C(O)C(C)CC(C)CC"}, {"compound_id": 3203163, "pref_name": "O-(PROPYLSULPHONYL)BENZENESULPHONAMIDE", "inchikey": "IVWZZQBPALNKLG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO4S2/c1-2-7-15(11,12)8-5-3-4-6-9(8)16(10,13)14/h3-6H,2,7H2,1H3,(H2,10,13,14)", "smiles": "O=S(=O)(N)C=1C=CC=CC1S(=O)(=O)CCC"}, {"compound_id": 3231702, "pref_name": "A MIXTURE OF 3-(TRIHYDROXYSILYL)PROPYLDIMETHYLOCTADECYL AMMONIUM CHLORIDES", "inchikey": "GVUBZTSOFTYNQE-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H52NO3Si.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27;/h25-27H,4-23H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](O)(O)O"}, {"compound_id": 3450165, "pref_name": "NICOTINIC ACID(1S,2S,5S,6S,7S,9R,12R)-7-ACETOXY-5-BENZOYLOXY-2-HYDROXY-2,6,10,10-TETRAMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-12-YL ESTER ", "inchikey": "YNMOTLNAZMGLJF-OVLDJDQPSA-N", "inchi": "InChI=1S/C30H35NO8/c1-18(32)36-23-16-21-24(38-26(34)20-12-9-15-31-17-20)30(39-27(21,2)3)28(4,35)14-13-22(29(23,30)5)37-25(33)19-10-7-6-8-11-19/h6-12,15,17,21-24,35H,13-14,16H2,1-5H3/t21-,22+,23+,24-,28+,29+,30+/m1/s1", "smiles": "CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@]4(OC2(C)C)[C@@](C)(O)CC[C@H](OC(=O)c5ccccc5)[C@@]14C"}, {"compound_id": 3194519, "pref_name": "METHYL 3-METHYL-2-FUROATE", "inchikey": "AQQYRDKMXXSIMP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8O3/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3", "smiles": "O=C(OC)C=1OC=CC1C"}, {"compound_id": 3207259, "pref_name": "2-(BUT-1-ENYL)-2-ETHYL-3-PHENYLPROPIONALDEHYDE", "inchikey": "XSPPJSHOBSWMEE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O/c1-3-5-11-15(4-2,13-16)12-14-9-7-6-8-10-14/h5-11,13H,3-4,12H2,1-2H3", "smiles": "O=CC(C=CCC)(CC=1C=CC=CC1)CC"}, {"compound_id": 3250335, "pref_name": "IOSARCOL", "inchikey": "IWLIBARWYNRYQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29I3N4O9/c1-8(30)25-17-14(22)13(15(23)18(16(17)24)26-9(2)31)21(37)28(4)6-12(34)27(3)5-10(32)19(35)20(36)11(33)7-29/h10-11,19-20,29,32-33,35-36H,5-7H2,1-4H3,(H,25,30)(H,26,31)", "smiles": "CN(CC(O)C(O)C(O)C(O)CO)C(=O)CN(C)C(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I"}, {"compound_id": 3229137, "pref_name": "6-[2-(4-AMINOPHENYL)DIAZENYL]-5-HYDROXY-1-NAPHTHALENESULFONIC ACID", "inchikey": "SJDWIIRQOOJASM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O4S/c17-10-4-6-11(7-5-10)18-19-14-9-8-12-13(16(14)20)2-1-3-15(12)24(21,22)23/h1-9,18H,17H2,(H,21,22,23)", "smiles": "Nc1ccc(NN=C2C=Cc3c(cccc3S(O)(=O)=O)C2=O)cc1"}, {"compound_id": 3455369, "pref_name": "N-(2-CHLORO-4-(1,1,2,2-TETRAFLUOROETHYLTHIO)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "SEBQBPOBDRQBIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClF6N2O2S/c17-8-6-7(28-16(22,23)14(20)21)4-5-11(8)24-15(27)25-13(26)12-9(18)2-1-3-10(12)19/h1-6,14H,(H2,24,25,26,27)", "smiles": "FC(F)C(F)(F)Sc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Cl)c1"}, {"compound_id": 3201908, "pref_name": "DIISOPROPYL (CYANOMETHYL)PHOSPHONATE", "inchikey": "MQDIIJHQSUNBKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16NO3P/c1-7(2)11-13(10,6-5-9)12-8(3)4/h7-8H,6H2,1-4H3", "smiles": "CC(C)OP(=O)(CC#N)OC(C)C"}, {"compound_id": 3259822, "pref_name": "2,2'-{PROPANE-2,2-DIYLBIS[(4,1-PHENYLENE)OXY(3-BUTOXYPROPANE-1,2-DIYL)OXYMETHYLENE]}BIS(OXIRANE)", "inchikey": "OGJYOKDCDJTEGM-UHFFFAOYNA-N", "inchi": "InChI=1S/C35H52O8/c1-5-7-17-36-19-31(40-23-33-25-42-33)21-38-29-13-9-27(10-14-29)35(3,4)28-11-15-30(16-12-28)39-22-32(20-37-18-8-6-2)41-24-34-26-43-34/h9-16,31-34H,5-8,17-26H2,1-4H3", "smiles": "CCCCOCC(COc1ccc(cc1)C(C)(C)c1ccc(OCC(COCCCC)OCC2CO2)cc1)OCC1CO1"}, {"compound_id": 3239602, "pref_name": "1-(ALLYLOXY)-3-AMINOPROPAN-2-OL", "inchikey": "CBTJEAMLAOXIEA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO2/c1-2-3-9-5-6(8)4-7/h2,6,8H,1,3-5,7H2", "smiles": "OC(COCC=C)CN"}, {"compound_id": 3251317, "pref_name": "4-{4-[(2,6-DICHLORO-4-NITROPHENYL)DIAZENYL]PHENYL}THIOMORPHOLINE 1,1-DIOXIDE", "inchikey": "LDQKKASRFRIRPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2N4O4S/c17-14-9-13(22(23)24)10-15(18)16(14)20-19-11-1-3-12(4-2-11)21-5-7-27(25,26)8-6-21/h1-4,9-10H,5-8H2/b20-19+", "smiles": "[O-][N+](=O)c1cc(Cl)c(N=Nc2ccc(cc2)N2CCS(=O)(=O)CC2)c(Cl)c1"}, {"compound_id": 3452915, "pref_name": "5-(4-NITROPHENYL)-N-PHENYL-2-(4-METHOXYBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)OXAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "INRBEQUMILSZGD-KQWNVCNZSA-N", "inchi": "InChI=1S/C28H22N4O6/c1-17-24(26(33)30-20-6-4-3-5-7-20)25(19-10-12-21(13-11-19)32(35)36)31-27(34)23(38-28(31)29-17)16-18-8-14-22(37-2)15-9-18/h3-16,25H,1-2H3,(H,30,33)/b23-16-", "smiles": "COc1ccc(\\C=C\\2/OC3=NC(=C(C(N3C2=O)c4ccc(cc4)[N+](=O)[O-])C(=O)Nc5ccccc5)C)cc1"}, {"compound_id": 2318896, "pref_name": "TARAFENACIN", "inchikey": "UXZDMXYRRQJIBJ-IBGZPJMESA-N", "inchi": "InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2/t19-/m0/s1", "smiles": "O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1"}, {"compound_id": 3198166, "pref_name": "ACETAMIDE, N-[5-[(2-HYDROXYETHYL)SULFONYL]-2,4-DIMETHYLPHENYL]-", "inchikey": "APKKTXVDDACAIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO4S/c1-8-6-9(2)12(18(16,17)5-4-14)7-11(8)13-10(3)15/h6-7,14H,4-5H2,1-3H3,(H,13,15)", "smiles": "CC(=O)Nc1cc(c(C)cc1C)S(=O)(=O)CCO"}, {"compound_id": 3207179, "pref_name": "THIOCHOLCHICINE", "inchikey": "CMEGANPVAXDBPL-INIZCTEOSA-N", "inchi": "InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1", "smiles": "COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(SC)ccc3-c2c(OC)c1OC"}, {"compound_id": 3203860, "pref_name": "17-[2-[4-[2-(3-HYDROXYPYRROLIDIN-1-YL)-6-PYRROLIDIN-1-YLPYRIMIDIN-4-YL]PIPERAZIN-1-YL]ACETYL]-10,13,16-TRIMETHYL-6,7,8,12,14,15,16,17-OCTAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE", "inchikey": "FBPWEMVQZBGIRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H52N6O3/c1-25-20-31-29-7-6-26-21-27(45)8-11-37(26,2)30(29)9-12-38(31,3)35(25)32(47)24-41-16-18-43(19-17-41)34-22-33(42-13-4-5-14-42)39-36(40-34)44-15-10-28(46)23-44/h8-9,11,21-22,25,28-29,31,35,46H,4-7,10,12-20,23-24H2,1-3H3", "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC2(C)C1C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCC(C1)O)N1CCCC1"}, {"compound_id": 3252223, "pref_name": "D-ASPARAGINE", "inchikey": "DCXYFEDJOCDNAF-UWTATZPHSA-N", "inchi": "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1", "smiles": "NC(=O)C[C@@H](N)C(=O)O"}, {"compound_id": 3427728, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(PYRIDIN-2-YL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "ANFUBGXTPBQOPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N8O/c1-2-3-10-23-29-33(22-11-6-7-16-26-22)25(34)32(23)17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)24-27-30-31-28-24/h4-9,11-16H,2-3,10,17H2,1H3,(H,27,28,30,31)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccn5"}, {"compound_id": 3199136, "pref_name": "STANNANECARBONITRILE,TRIBUTYL-", "inchikey": "GMYAQHAKWKXYHG-UHFFFAOYSA-N", "inchi": "InChI=1S/3C4H9.CN.Sn/c3*1-3-4-2;1-2;/h3*1,3-4H2,2H3;;", "smiles": "CCCC[Sn](CCCC)(CCCC)C#N"}, {"compound_id": 3202968, "pref_name": "SODIUM 1-HYDROXYPENTANESULPHONATE", "inchikey": "NMXZRBVBKXIADF-UHFFFAOYSA-M", "inchi": "InChI=1/C5H12O4S.Na/c1-2-3-4-5(6)10(7,8)9;/h5-6H,2-4H2,1H3,(H,7,8,9);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C(O)CCCC"}, {"compound_id": 3443240, "pref_name": "2-FLUORO-9-HEXYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE", "inchikey": "BFUNBCOXQFSTRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28FN5O3/c1-5-6-7-8-9-27-16(24-17-19(23)25-21(22)26-20(17)27)12-13-10-14(28-2)18(30-4)15(11-13)29-3/h10-11H,5-9,12H2,1-4H3,(H2,23,25,26)", "smiles": "CCCCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)nc(F)nc13"}, {"compound_id": 3437548, "pref_name": "5-((8-(4-TERT-BUTYLPHENYL)OCTYLAMINO)(4-(DIMETHYLAMINO)-2,6-DIMETHYLPHENYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "KXAUTFWZOMTFSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H51N3O4/c1-24-22-28(38(8)9)23-25(2)30(24)37-31(29-32(39)41-35(6,7)42-33(29)40)36-21-15-13-11-10-12-14-16-26-17-19-27(20-18-26)34(3,4)5/h17-20,22-23,36-37H,10-16,21H2,1-9H3", "smiles": "CN(C)c1cc(C)c(NC(=C2C(=O)OC(C)(C)OC2=O)NCCCCCCCCc3ccc(cc3)C(C)(C)C)c(C)c1"}, {"compound_id": 3217337, "pref_name": "1-ACETYLPIPERIDINE-4-CARBOXYLIC ACID", "inchikey": "WFCLWJHOKCQYOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)", "smiles": "CC(=O)N1CCC(CC1)C(=O)[O-]"}, {"compound_id": 3441490, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "YYVAYNUHFARAPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N4O2S/c1-17(2,3)23-16(24)14(19)12(8-20-23)25-9-13-21-22-15(26-13)10-4-6-11(18)7-5-10/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2nnc(s2)c3ccc(Cl)cc3"}, {"compound_id": 3243553, "pref_name": "HYDRAZINECARBOTHIOAMIDE, 2-(1,2-DIHYDRO-2-OXO-3H-INDOL-3-YLIDENE)-", "inchikey": "SLEMRAMJSGBARH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N4OS/c10-9(15)13-12-7-5-3-1-2-4-6(5)11-8(7)14/h1-4H,(H3,10,13,15)(H,11,12,14)", "smiles": "NC(=S)NNC1=c2ccccc2=NC1=O"}, {"compound_id": 2319516, "pref_name": "SERINE", "inchikey": "MTCFGRXMJLQNBG-REOHCLBHSA-N", "inchi": "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1", "smiles": "N[C@@H](CO)C(=O)O"}, {"compound_id": 3439766, "pref_name": "N-DIHYDROFERULOYL SEROTONIN", "inchikey": "MQTQTYNXVBXXBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2,4-6,10-12,22-24H,3,7-9H2,1H3,(H,21,25)", "smiles": "COc1cc(CCC(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O"}, {"compound_id": 3200289, "pref_name": "CYCLOPROPYL 2-THIENYL KETONE", "inchikey": "PJDFNFSTSCAKPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8OS/c9-8(6-3-4-6)7-2-1-5-10-7/h1-2,5-6H,3-4H2", "smiles": "O=C(C1CC1)c1cccs1"}, {"compound_id": 3249479, "pref_name": "9,10-ANTHRACENEDIONE, 2-ETHYL-1-NITRO- (9CI)", "inchikey": "GROCBQWLHMMTLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11NO4/c1-2-9-7-8-12-13(14(9)17(20)21)16(19)11-6-4-3-5-10(11)15(12)18/h3-8H,2H2,1H3", "smiles": "CCc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+](=O)[O-]"}, {"compound_id": 3243700, "pref_name": "METHYL 3-(P-(HEXADECYLOXY)PHENYL)-3-OXOPROPIONATE", "inchikey": "HQLVFFFDPGVGHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-24-19-17-23(18-20-24)25(27)22-26(28)29-2/h17-20H,3-16,21-22H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOc1ccc(cc1)C(=O)CC(=O)OC"}, {"compound_id": 3439997, "pref_name": "4-METHYL-N-[4-(4-METHYL-BENZYLOXY)-PHENYL]-BENZENESULFONAMIDE", "inchikey": "HZJUTDSLLJUNAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO3S/c1-16-3-7-18(8-4-16)15-25-20-11-9-19(10-12-20)22-26(23,24)21-13-5-17(2)6-14-21/h3-14,22H,15H2,1-2H3", "smiles": "Cc1ccc(COc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1"}, {"compound_id": 3427738, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(2-FLUOROPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "UNZOQQZSMJFXOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24FN7O/c1-2-3-12-24-30-34(23-11-7-6-10-22(23)27)26(35)33(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-28-31-32-29-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5F"}, {"compound_id": 3458919, "pref_name": "2-AMINO-6-(4''-CHLOROPHENYLTHIO)-4-(2'-(4'''-CHLOROPHENYLTHIO)QUINOLIN-3'-YL)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "FIAFJDHMHSXPQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H15Cl2N5S2/c29-17-5-9-19(10-6-17)36-27-21(13-16-3-1-2-4-24(16)34-27)25-22(14-31)26(33)35-28(23(25)15-32)37-20-11-7-18(30)8-12-20/h1-13H,(H2,33,35)", "smiles": "Nc1nc(Sc2ccc(Cl)cc2)c(C#N)c(c3cc4ccccc4nc3Sc5ccc(Cl)cc5)c1C#N"}, {"compound_id": 3209527, "pref_name": "2-AMINOBENZENESULFONAMIDE", "inchikey": "YAZSBRQTAHVVGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)", "smiles": "Nc1c(cccc1)S(=O)(=O)N"}, {"compound_id": 3250928, "pref_name": "ETHYL 2-(BROMOMETHYL)-1,3-DIOXOLANE-2-ACETATE", "inchikey": "WDFFBKCRZJATND-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13BrO4/c1-2-11-7(10)5-8(6-9)12-3-4-13-8/h2-6H2,1H3", "smiles": "CCOC(=O)CC1(CBr)OCCO1"}, {"compound_id": 3454814, "pref_name": "5,5-DIMETHYL-1,3-DINITRO-N,N-DIPROPYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-AMINE", "inchikey": "YVLHJIPWKWBCBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27N3O4/c1-5-10-19(11-6-2)17-15(20(22)23)12-14-13(16(17)21(24)25)8-7-9-18(14,3)4/h12H,5-11H2,1-4H3", "smiles": "CCCN(CCC)c1c(cc2c(CCCC2(C)C)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3205139, "pref_name": "AZIDOTRIHEXYLSILANE", "inchikey": "KVNHQFHBRSWGHA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H39N3Si/c1-4-7-10-13-16-22(21-20-19,17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3", "smiles": "[N-]=[N+]=N[Si](CCCCCC)(CCCCCC)CCCCCC"}, {"compound_id": 3204046, "pref_name": "3-(2-NITROVINYL)-5-(PHENYLMETHOXY)-1H-INDOLE", "inchikey": "VHFAFPNKRNJZPV-CMDGGOBGSA-N", "inchi": "InChI=1/C17H14N2O3/c20-19(21)9-8-14-11-18-17-7-6-15(10-16(14)17)22-12-13-4-2-1-3-5-13/h1-11,18H,12H2", "smiles": "O=[N+]([O-])C=CC1=CNC=2C=CC(OCC=3C=CC=CC3)=CC12"}, {"compound_id": 3211273, "pref_name": "2'-(1-OXOPROPYL)PROPIONOHYDRAZIDE", "inchikey": "DDPOPNULNSDSKL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12N2O2/c1-3-5(9)7-8-6(10)4-2/h3-4H2,1-2H3,(H,7,9)(H,8,10)", "smiles": "O=C(NNC(=O)CC)CC"}, {"compound_id": 3250694, "pref_name": "1-(HYDROXYMETHYL)PENTADECYL PALMITATE", "inchikey": "YWTJQRJNUMEJEN-UHFFFAOYSA-N", "inchi": "InChI=1/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)35-31(30-33)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33H,3-30H2,1-2H3", "smiles": "O=C(OC(CO)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3123013, "pref_name": "AZENOSERTIB", "inchikey": "OXTSYWDBUVRXFF-GDLZYMKVSA-N", "inchi": "InChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-7-9-22(10-8-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-11-6-20-12-13-29(39,5-2)25(20)32-24/h4,6-11,19,39H,1,5,12-18H2,2-3H3,(H,30,31,33)/t29-/m1/s1", "smiles": "C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2"}, {"compound_id": 3450956, "pref_name": "1-(3-CHLOROPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "VXYOTZUIGVHQPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClNO3/c1-2-16(13-22-17-10-6-9-15(19)11-17)23-18(21)20-12-14-7-4-3-5-8-14/h3-11,16H,2,12-13H2,1H3,(H,20,21)", "smiles": "CCC(COc1cccc(Cl)c1)OC(=O)NCc2ccccc2"}, {"compound_id": 3246970, "pref_name": "TRISODIUM 7-[[2-[(AMINOCARBONYL)AMINO]-4-[[4-CHLORO-6-(1-METHYLETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONATE", "inchikey": "VGXADPOLEBTNLQ-UHFFFAOYSA-K", "inchi": "InChI=1/C23H21ClN8O11S3.3Na/c1-10(2)43-23-29-20(24)28-22(30-23)26-12-3-4-15(16(7-12)27-21(25)33)31-32-17-9-14-11(6-19(17)46(40,41)42)5-13(44(34,35)36)8-18(14)45(37,38)39;;;/h3-10H,1-2H3,(H3,25,27,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,26,28,29,30);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(N)NC1=CC(=CC=C1N=NC=2C=C3C(C=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])NC=4N=C(Cl)N=C(N4)OC(C)C"}, {"compound_id": 3233891, "pref_name": "2-BUTOXY-2-METHYLPROPAN-1-OL", "inchikey": "WXMNHSVLQBEKCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-4-5-6-10-8(2,3)7-9/h9H,4-7H2,1-3H3", "smiles": "CCCCOC(C)(C)CO"}, {"compound_id": 3209392, "pref_name": "2-(DIMETHOXYMETHYL)-2,5-DIHYDRO-2,5-DIMETHOXYFURAN", "inchikey": "GBNDEYSVQZWALX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O5/c1-10-7-5-6-9(13-4,14-7)8(11-2)12-3/h5-8H,1-4H3", "smiles": "O(C)C1OC(OC)(C=C1)C(OC)OC"}, {"compound_id": 3443766, "pref_name": "1-BENZYLIDENE-4-(2-PHENOXYLPHENYL)SEMICARBAZIDE", "inchikey": "NDKCTMASNLJVGL-RCCKNPSSSA-N", "inchi": "InChI=1S/C20H17N3O2/c24-20(23-21-15-16-9-3-1-4-10-16)22-18-13-7-8-14-19(18)25-17-11-5-2-6-12-17/h1-15H,(H2,22,23,24)/b21-15+", "smiles": "O=C(N\\N=C\\c1ccccc1)Nc2ccccc2Oc3ccccc3"}, {"compound_id": 3440112, "pref_name": "2-(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-(4-NITROPHENYL)-3-HYDROQUINAZOLIN-4-ONE", "inchikey": "QFCFITRKZASJMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H23Cl2N5O4/c37-29-10-4-1-7-25(29)33-39-31-12-6-3-9-27(31)35(44)41(33)20-19-22-13-18-32-28(21-22)36(45)42(23-14-16-24(17-15-23)43(46)47)34(40-32)26-8-2-5-11-30(26)38/h1-18,21H,19-20H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N2C(=O)c3cc(CCN4C(=O)c5ccccc5N=C4c6ccccc6Cl)ccc3N=C2c7ccccc7Cl"}, {"compound_id": 3244651, "pref_name": "2-HEXYLOXYETHANOL", "inchikey": "UPGSWASWQBLSKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3", "smiles": "CCCCCCOCCO"}, {"compound_id": 3194045, "pref_name": "1-AMINO-4-((3-AMINO-2-METHYL-5-SULPHOPHENYL)AMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "QESOMBMPKAMMLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O8S2/c1-9-13(22)6-10(33(27,28)29)7-14(9)24-15-8-16(34(30,31)32)19(23)18-17(15)20(25)11-4-2-3-5-12(11)21(18)26/h2-8,24H,22-23H2,1H3,(H,27,28,29)(H,30,31,32)", "smiles": "Cc1c(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)O)cc(cc1N)S(=O)(=O)O"}, {"compound_id": 3215967, "pref_name": "4'-HYDROXY-2 , 2' , 3 , 4 , 6-PENTACHLOROBIPHENYL", "inchikey": "BFEKLMSBXGRXSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H", "smiles": "Oc1ccc(c(Cl)c1)c2c(Cl)cc(Cl)c(Cl)c2Cl"}, {"compound_id": 2320815, "pref_name": "TAK-071", "inchikey": "WFSARWQASFQZMG-VXKWHMMOSA-N", "inchi": "InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3/t21-,22-/m0/s1", "smiles": "Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN([C@H]1COCC[C@@H]1O)C2=O"}, {"compound_id": 3232283, "pref_name": "9-OCTADECENOIC ACID, 12-HYDROXY-, [R-(Z)]-, ESTER WITH 1,2,3-PROPANETRIOL", "inchikey": "OBTIXPYWUOHRHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46O5/c1-3-5-7-9-11-12-14-20(23(27)28-19-22(26)18-24)16-17-21(25)15-13-10-8-6-4-2/h20-22,24-26H,3-19H2,1-2H3", "smiles": "CCCCCCCCC(CCC(O)CCCCCCC)C(=O)OCC(O)CO"}, {"compound_id": 3237113, "pref_name": "2-[N-(4-CHLORO-2,5-DIMETHOXYPHENYL)CARBAMOYL]-3-NAPHTHYL ACETATE", "inchikey": "JICRDMOKQCCJEN-UHFFFAOYSA-N", "inchi": "InChI=1/C21H18ClNO5/c1-12(24)28-18-9-14-7-5-4-6-13(14)8-15(18)21(25)23-17-11-19(26-2)16(22)10-20(17)27-3/h4-11H,1-3H3,(H,23,25)", "smiles": "O=C(OC1=CC=2C=CC=CC2C=C1C(=O)NC3=CC(OC)=C(Cl)C=C3OC)C"}, {"compound_id": 3427274, "pref_name": "8-(2-(4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)ETHYL)-8-AZASPIRO[4.5]DEC-9-EN-7-ONE ", "inchikey": "XOSAFCKSDPJGTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28ClN3O/c22-18-5-1-2-6-19(18)24-14-11-23(12-15-24)13-16-25-10-9-21(17-20(25)26)7-3-4-8-21/h1-2,5-6,9-10H,3-4,7-8,11-17H2", "smiles": "Clc1ccccc1N2CCN(CCN3C=CC4(CCCC4)CC3=O)CC2"}, {"compound_id": 3218779, "pref_name": "(Z)-1-METHYLHEX-3-ENYL BUTYRATE", "inchikey": "WIBPCRFLIFYVAN-SREVYHEPSA-N", "inchi": "InChI=1/C11H20O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h6-7,10H,4-5,8-9H2,1-3H3", "smiles": "O=C(OC(C)CC=CCC)CCC"}, {"compound_id": 3249558, "pref_name": "2,2-DICHLORO-1,1,1,3,3-PENTAFLUOROPROPANE", "inchikey": "JEWUXLHWYRSHJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl2F5/c4-2(5,1(6)7)3(8,9)10/h1H", "smiles": "FC(F)C(Cl)(Cl)C(F)(F)F"}, {"compound_id": 3244088, "pref_name": "PILSICAINIDE", "inchikey": "BCQTVJKBTWGHCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20)", "smiles": "Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2"}, {"compound_id": 3193736, "pref_name": "3,3-DICHLORO-1,1,1,2,2-PENTAFLUOROPROPANE", "inchikey": "COAUHYBSXMIJDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl2F5/c4-1(5)2(6,7)3(8,9)10/h1H", "smiles": "FC(F)(F)C(F)(F)C(Cl)Cl"}, {"compound_id": 3197837, "pref_name": "BUCICLOVIR", "inchikey": "QOVUZUCXPAZXDZ-RXMQYKEDSA-N", "inchi": "InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m1/s1", "smiles": "NC1=NC(=O)c2ncn(CC[C@@H](O)CO)c2N1"}, {"compound_id": 3437629, "pref_name": "4-(6-OXO-3(4'-METHOXYPHENYL)-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)-N-(BENZYLCARBAMOTHIOYL)BENZENESULFONAMIDE", "inchikey": "OYVLBXVCHDLXGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N4O4S2/c1-33-21-11-7-19(8-12-21)23-15-16-24(30)29(27-23)20-9-13-22(14-10-20)35(31,32)28-25(34)26-17-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3,(H2,26,28,34)", "smiles": "COc1ccc(cc1)C2=NN(C(=O)CC2)c3ccc(cc3)S(=O)(=O)NC(=S)NCc4ccccc4"}, {"compound_id": 3215782, "pref_name": "3-PENTYLOXYPYRIDINE", "inchikey": "GKACYEDEVWNLBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-2-3-4-8-12-10-6-5-7-11-9-10/h5-7,9H,2-4,8H2,1H3", "smiles": "CCCCCOc1cccnc1"}, {"compound_id": 3225942, "pref_name": "6-ETHYL-1,2,3,4-TETRAHYDROANTHRAQUINONE", "inchikey": "PXLXSNXYTNRKFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h7-9H,2-6H2,1H3", "smiles": "CCc1ccc2C(=O)C3=C(CCCC3)C(=O)c2c1"}, {"compound_id": 3236837, "pref_name": "4-ACETYL ASULAM", "inchikey": "AQXRGTADPFHASO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O5S/c1-7(13)12(10(14)17-2)18(15,16)9-5-3-8(11)4-6-9/h3-6H,11H2,1-2H3", "smiles": "COC(=O)N(C(C)=O)[S](=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3206608, "pref_name": "DISPERSE RED 88", "inchikey": "IMWICXCTLULCFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N5O2S2/c1-4-25(11-5-10-21)15-6-8-17(14(2)12-15)23-24-20-22-18-9-7-16(29(3,26)27)13-19(18)28-20/h6-9,12-13H,4-5,11H2,1-3H3/b24-23+", "smiles": "CCN(CCC#N)c1cc(C)c(cc1)N=Nc1nc2ccc(cc2s1)S(=O)(=O)C"}, {"compound_id": 3233356, "pref_name": "BURODILINE", "inchikey": "IDMYDMZQNZFFBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO5/c1-4-5-11-24-18-16(22-2)13-15(14-17(18)23-3)19(21)25-12-10-20-8-6-7-9-20/h13-14H,4-12H2,1-3H3", "smiles": "CCCCOc1c(OC)cc(cc1OC)C(=O)OCCN2CCCC2"}, {"compound_id": 3432604, "pref_name": "BENSULIDE", "inchikey": "RRNIZKPFKNDSRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3", "smiles": "CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1"}, {"compound_id": 3216535, "pref_name": "2,5-DIPHENYLHEX-3-YNE-2,5-DIOL", "inchikey": "HJVVXZWQDRNQEH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18O2/c1-17(19,15-9-5-3-6-10-15)13-14-18(2,20)16-11-7-4-8-12-16/h3-12,19-20H,1-2H3", "smiles": "OC(C#CC(O)(C=1C=CC=CC1)C)(C=2C=CC=CC2)C"}, {"compound_id": 3438688, "pref_name": "2-[2-(3,4,5-TRIMETHOXYPHENYL)ETHYL]-6-METHYL-THIAZOLO[3,2-B]-1,2,4-TRIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER", "inchikey": "KWUYTYYMOWGFJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O5S/c1-6-27-18(23)17-11(2)22-19(28-17)20-15(21-22)8-7-12-9-13(24-3)16(26-5)14(10-12)25-4/h9-10H,6-8H2,1-5H3", "smiles": "CCOC(=O)c1sc2nc(CCc3cc(OC)c(OC)c(OC)c3)nn2c1C"}, {"compound_id": 3238680, "pref_name": "3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDEN-5-YL ISOBUTYRATE", "inchikey": "QNEXACLQEWOALO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11/h3,5,8-13H,4,6-7H2,1-2H3", "smiles": "CC(C)C(=O)OC1CC2CC1C3C=CCC23"}, {"compound_id": 3219810, "pref_name": "ACETALDEHYDE, CHLORO-, TRIMER", "inchikey": "DZPKGHCUNRKJJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9Cl3O3/c7-1-4-10-5(2-8)12-6(3-9)11-4/h4-6H,1-3H2/t4-,5+,6-", "smiles": "ClCC1OC(CCl)OC(CCl)O1"}, {"compound_id": 3259689, "pref_name": "MELARSOMINE", "inchikey": "MGEOLZFMLHYCFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21AsN8S2/c15-5-7-23-14(24-8-6-16)9-1-3-10(4-2-9)19-13-21-11(17)20-12(18)22-13/h1-4H,5-8,15-16H2,(H5,17,18,19,20,21,22)", "smiles": "NCCS[As](SCCN)c1ccc(Nc2nc(N)nc(N)n2)cc1;[H+].[H+].[Cl-].[Cl-].NCCS[As](SCCN)c1ccc(Nc2nc(N)nc(N)n2)cc1"}, {"compound_id": 3250803, "pref_name": "ETHYL (AMINOPHENYL)ACETATE HYDROCHLORIDE", "inchikey": "QITKMRXHUSYVSD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO2.ClH/c1-2-13-10(12)7-8-5-3-4-6-9(8)11;/h3-6H,2,7,11H2,1H3;1H", "smiles": "Cl.O=C(OCC)CC=1C=CC=CC1N"}, {"compound_id": 3230092, "pref_name": "SCHEMBL9652240", "inchikey": "FZXAQGVGSAANBR-GMSGAONNSA-N", "inchi": "InChI=1S/C10H12N2OS/c1-7-9(13)12(2)10(14-7)8-4-3-5-11-6-8/h3-7,10H,1-2H3/t7-,10-/m1/s1", "smiles": "C[C@@H]1C(=O)N(C)[C@@H](c2cccnc2)S1"}, {"compound_id": 3193363, "pref_name": "2-METHYL-1-NAPHTHALENEACETAMIDE", "inchikey": "AFOVBPMGZPJPKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13(14)15/h2-7H,8H2,1H3,(H2,14,15)", "smiles": "Cc1c(CC(=O)N)c2c(cccc2)cc1"}, {"compound_id": 3238834, "pref_name": "ESTRA-1,3,5(10),7-TETRAENE-3,17ALPHA-DIOL DIACETATE", "inchikey": "ZAGLOMJROUNZHS-ZDFPQIBNSA-N", "inchi": "InChI=1S/C22H26O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5-7,12,18,20-21H,4,8-11H2,1-3H3/t18-,20+,21-,22+/m1/s1", "smiles": "CC(=O)O[C@@H]1CC[C@H]2C3=CCc4c(ccc(OC(=O)C)c4)[C@H]3CC[C@]12C"}, {"compound_id": 3220014, "pref_name": "3-(1-DODECENYL)DIHYDROFURAN-2,5-DIONE", "inchikey": "WVRNUXJQQFPNMN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h11-12,14H,2-10,13H2,1H3", "smiles": "O=C1OC(=O)CC1C=CCCCCCCCCCC"}, {"compound_id": 3443332, "pref_name": "3-BENZYLOXY-17-HYDROXY-16,17-SECOESTRA-1,3,5(10)-TRIENE-16-NITRILE", "inchikey": "LBWWMMFCLYLGDH-ZKGSSEMHSA-N", "inchi": "InChI=1S/C25H29NO2/c1-25(17-27)13-11-22-21-10-8-20(28-16-18-5-3-2-4-6-18)15-19(21)7-9-23(22)24(25)12-14-26/h2-6,8,10,15,22-24,27H,7,9,11-13,16-17H2,1H3/t22-,23-,24+,25-/m1/s1", "smiles": "C[C@]1(CO)CC[C@H]2[C@@H](CCc3cc(OCc4ccccc4)ccc23)[C@@H]1CC#N"}, {"compound_id": 3434724, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(1-(4-FLUOROPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "XDHZKZAWLSMFSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClFN4O2S/c1-12(2)25-21(29)20(15-6-8-16(24)9-7-15)28(17-10-5-13(3)18(23)11-17)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccc(F)cc3"}, {"compound_id": 3244429, "pref_name": "DEXEFAROXAN", "inchikey": "RATZLMXRALDSJW-CYBMUJFWSA-N", "inchi": "InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)/t13-/m1/s1", "smiles": "CC[C@@]1(Cc2ccccc2O1)C3=NCCN3"}, {"compound_id": 3221181, "pref_name": "PERFLUOROBUTYRYLAMIDINE", "inchikey": "HYMJOTOLJAHZCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3F7N2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H3,12,13)", "smiles": "NC(=N)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3238241, "pref_name": "5-(ISOPROPYL)-4-METHYLPHTHALIC ACID", "inchikey": "JXJMQLWUVREZGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-6(2)8-5-10(12(15)16)9(11(13)14)4-7(8)3/h4-6H,1-3H3,(H,13,14)(H,15,16)", "smiles": "CC(C)c1cc(C(=O)O)c(cc1C)C(=O)O"}, {"compound_id": 3228638, "pref_name": "METHYL 5-AMINO-O-ANISATE", "inchikey": "PSCXCIPPRCFAAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c1-12-8-4-3-6(10)5-7(8)9(11)13-2/h3-5H,10H2,1-2H3", "smiles": "COC(=O)c1cc(N)ccc1OC"}, {"compound_id": 3450114, "pref_name": "1-PHENOXY-4-(3-PROPOXYBUTOXY)BENZENE", "inchikey": "ZPMJMWIXTWONEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O3/c1-3-14-20-16(2)13-15-21-17-9-11-19(12-10-17)22-18-7-5-4-6-8-18/h4-12,16H,3,13-15H2,1-2H3", "smiles": "CCCOC(C)CCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3221676, "pref_name": "BENZENE, ((2-BROMOETHOXY)METHYL)-", "inchikey": "FWOHDAGPWDEWIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrO/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8H2", "smiles": "BrCCOCC1=CC=CC=C1"}, {"compound_id": 3430687, "pref_name": "6-(2-(4-FLUOROPHENYL)-2-(HYDROXYIMINO)ETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "UCYIEEBWOXKTDZ-QQTULTPQSA-N", "inchi": "InChI=1S/C23H16FNO4/c24-17-8-6-15(7-9-17)20(25-27)14-28-18-10-11-22-19(12-18)21(26)13-23(29-22)16-4-2-1-3-5-16/h1-13,27H,14H2/b25-20-", "smiles": "O\\N=C(\\COc1ccc2OC(=CC(=O)c2c1)c3ccccc3)/c4ccc(F)cc4"}, {"compound_id": 3258754, "pref_name": "3-ALLYL-2-[[4,5-DIPHENYL-3-(4-SULPHONATOBUTYL)THIAZOL-2(3H)-YLIDENE]METHYL]-5-[(3-ETHYLBENZOTHIAZOL-2(3H)-YLIDENE)ETHYLIDENE]-4-OXOTHIAZOLIUM", "inchikey": "GWKKNZAGOAPRDB-UHFFFAOYSA-N", "inchi": "InChI=1/C37H35N3O4S4/c1-3-23-40-34(46-31(37(40)41)21-22-32-38(4-2)29-19-11-12-20-30(29)45-32)26-33-39(24-13-14-25-48(42,43)44)35(27-15-7-5-8-16-27)36(47-33)28-17-9-6-10-18-28/h3,5-12,15-22,26H,1,4,13-14,23-25H2,2H3", "smiles": "O=C1C(SC(C=C2SC(C=3C=CC=CC3)=C(C=4C=CC=CC4)N2CCCCS(=O)(=O)[O-])=[N+]1CC=C)=CC=C5SC=6C=CC=CC6N5CC"}, {"compound_id": 3437093, "pref_name": "2-(2,3-DIOXO-2,3-DIHYDRO-1H-INDOL-1-YL)-N-(4-METHYLPHENYL)ACETAMIDE", "inchikey": "XMCXJEBKORLMLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O3/c1-11-6-8-12(9-7-11)18-15(20)10-19-14-5-3-2-4-13(14)16(21)17(19)22/h2-9H,10H2,1H3,(H,18,20)", "smiles": "Cc1ccc(NC(=O)CN2C(=O)C(=O)c3ccccc23)cc1"}, {"compound_id": 3221042, "pref_name": "3-((1R)-2-CHLORO-1-HYDROXYETHYL)PHENOL", "inchikey": "CLHYCWXPCNBCSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5H2", "smiles": "OC(CCl)c1cccc(O)c1"}, {"compound_id": 3443440, "pref_name": "1-(BENZO[D]OXAZOL-2-YL)-2-(3,4-DIMETHOXYPHENYL)ETHANOL", "inchikey": "KUNFFUBFAPTZFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO4/c1-20-15-8-7-11(10-16(15)21-2)9-13(19)17-18-12-5-3-4-6-14(12)22-17/h3-8,10,13,19H,9H2,1-2H3", "smiles": "COc1ccc(CC(O)c2oc3ccccc3n2)cc1OC"}, {"compound_id": 3204916, "pref_name": "METHYL 1H-PYRROLE-1-CARBOXYLATE", "inchikey": "MORALDOSFHZOQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c1-9-6(8)7-4-2-3-5-7/h2-5H,1H3", "smiles": "COC(=O)n1cccc1"}, {"compound_id": 3455429, "pref_name": "2-(3-TERT-BUTYLISOXAZOL-5-YLOXY)-N-METHYL-N-PHENYLACETAMIDE", "inchikey": "IZFKKAUPUPOFBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3/c1-16(2,3)13-10-15(21-17-13)20-11-14(19)18(4)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3", "smiles": "CN(C(=O)COc1onc(c1)C(C)(C)C)c2ccccc2"}, {"compound_id": 3226353, "pref_name": "3-AMINO-2,1-BENZISOTHIAZOLE-5-SULPHONIC ACID", "inchikey": "AOVDONCOLZOGQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O3S2/c8-7-5-3-4(14(10,11)12)1-2-6(5)9-13-7/h1-3H,8H2,(H,10,11,12)", "smiles": "Nc1c2cc(ccc2ns1)S(=O)(=O)O"}, {"compound_id": 3433680, "pref_name": "2-CHLORO-N-(16-OXOAZACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "RZSNMTPMUXURQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33ClN2O3S/c22-19-14-9-10-15-20(19)28(26,27)24-18-12-7-5-3-1-2-4-6-8-16-21(25)23-17-11-13-18/h9-10,14-15,18,24H,1-8,11-13,16-17H2,(H,23,25)", "smiles": "Clc1ccccc1S(=O)(=O)NC2CCCCCCCCCCC(=O)NCCC2"}, {"compound_id": 3261856, "pref_name": "3-METHYL-5-PYRAZOLONE", "inchikey": "NHLAPJMCARJFOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H2,1H3,(H,6,7)", "smiles": "CC1=NNC(=O)C1"}, {"compound_id": 3220662, "pref_name": "MERCURIC CHLORIDE", "inchikey": "LWJROJCJINYWOX-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Hg/h2*1H;/q;;+2/p-2", "smiles": "[Cl-].[Cl-].[Hg++]"}, {"compound_id": 3246752, "pref_name": "1,6-HEXANEDIOL DIGLYCIDYL ETHER", "inchikey": "WTYYGFLRBWMFRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1(3-5-13-7-11-9-15-11)2-4-6-14-8-12-10-16-12/h11-12H,1-10H2", "smiles": "C(CCCOCC1CO1)CCOCC2CO2"}, {"compound_id": 3456507, "pref_name": "N-(5-PHENYL-1,3,4-OXADIAZOL-2-YLCARBAMOTHIOYL)-2-(M-TOLYLOXY)ACETAMIDE", "inchikey": "LZJFAMRFWWNZRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O3S/c1-12-6-5-9-14(10-12)24-11-15(23)19-18(26)20-17-22-21-16(25-17)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,19,20,22,23,26)", "smiles": "Cc1cccc(OCC(=O)NC(=S)Nc2oc(nn2)c3ccccc3)c1"}, {"compound_id": 3216387, "pref_name": "ANTHRACENE, 9,10-DIHYDRO-2-[[4-(PHENYLMETHYL)PHENYL]METHYL]-", "inchikey": "FPPBVQWDFFKYBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24/c1-2-6-21(7-3-1)16-22-10-12-23(13-11-22)17-24-14-15-27-19-25-8-4-5-9-26(25)20-28(27)18-24/h1-15,18H,16-17,19-20H2", "smiles": "C(c1ccccc1)c1ccc(Cc2cc3c(Cc4c(C3)cccc4)cc2)cc1"}, {"compound_id": 3237536, "pref_name": "ACETAMIDE, 2-CHLORO-N-(2,6-DIMETHYLPHENYL)-", "inchikey": "FPQQSNUTBWFFLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)", "smiles": "CC1=C(C(=CC=C1)C)NC(=O)CCl"}, {"compound_id": 3457236, "pref_name": "ISOPROPYL 2-(3-(2,4-DICHLOROPHENYL)ACRYLAMIDO)ACETATE", "inchikey": "HORVOQKQYSCLFP-GQCTYLIASA-N", "inchi": "InChI=1S/C14H15Cl2NO3/c1-9(2)20-14(19)8-17-13(18)6-4-10-3-5-11(15)7-12(10)16/h3-7,9H,8H2,1-2H3,(H,17,18)/b6-4+", "smiles": "CC(C)OC(=O)CNC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 2320974, "pref_name": "LY-2334737", "inchikey": "MEOYFIHNRBNEPI-UXIGCNINSA-N", "inchi": "InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1", "smiles": "CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1"}, {"compound_id": 2319442, "pref_name": "OTAPLIMASTAT", "inchikey": "SJZBPVOSFYUHFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H34N6O5/c1-20(35)32(17-9-19-34-26(37)22-11-3-5-13-24(22)31-28(34)39)16-7-6-14-29-15-8-18-33-25(36)21-10-2-4-12-23(21)30-27(33)38/h2-5,10-13,29H,6-9,14-19H2,1H3,(H,30,38)(H,31,39)", "smiles": "CC(=O)N(CCCCNCCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O"}, {"compound_id": 3229228, "pref_name": "2,2'-[(1-METHYLPROPYL)IMINO]BISETHANOL", "inchikey": "NSUHEKKWYUZSQN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19NO2/c1-3-8(2)9(4-6-10)5-7-11/h8,10-11H,3-7H2,1-2H3", "smiles": "OCCN(CCO)C(C)CC"}, {"compound_id": 3460138, "pref_name": "1-AMINO-3-[2-(4-FLUOROPHENOXY)-6-METHOXYQUINOLIN-3-YL]-7-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "XYVRSOHZBKOQQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H19FN6O2/c1-16-3-10-26-25(11-16)35-29-23(15-33)27(22(14-32)28(34)37(26)29)21-13-17-12-20(38-2)8-9-24(17)36-30(21)39-19-6-4-18(31)5-7-19/h3-13H,34H2,1-2H3", "smiles": "COc1ccc2nc(Oc3ccc(F)cc3)c(cc2c1)c4c(C#N)c(N)n5c6ccc(C)cc6nc5c4C#N"}, {"compound_id": 3430813, "pref_name": "5-(3,4-DIMETHOXY-PHENYL)-9-HYDROXY-8H-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6-ONE", "inchikey": "ZYUVOQCJYNAWNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16O7/c1-24-14-4-3-10(5-15(14)25-2)18-11-6-16-17(28-9-27-16)7-12(11)20(22)13-8-26-21(23)19(13)18/h3-7,22H,8-9H2,1-2H3", "smiles": "COc1ccc(cc1OC)c2c3C(=O)OCc3c(O)c4cc5OCOc5cc24"}, {"compound_id": 3205071, "pref_name": "SOPHOCARPINE", "inchikey": "AAGFPTSOPGCENQ-JLNYLFASSA-N", "inchi": "InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1", "smiles": "C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4"}, {"compound_id": 3202656, "pref_name": "2,6-DIMETHOXYHYDROQUINONE", "inchikey": "GXAVBFNRWXCOPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4,9-10H,1-2H3", "smiles": "COc1cc(O)cc(OC)c1O"}, {"compound_id": 3246159, "pref_name": "DECANEDIOIC ACID, DIISOOCTYL ESTER", "inchikey": "ZWYAVGUHWPLBGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50O4/c1-23(2)17-11-9-15-21-29-25(27)19-13-7-5-6-8-14-20-26(28)30-22-16-10-12-18-24(3)4/h23-24H,5-22H2,1-4H3", "smiles": "CC(C)CCCCCOC(=O)CCCCCCCCC(=O)OCCCCCC(C)C"}, {"compound_id": 3430075, "pref_name": "EDULITINE", "inchikey": "HPPSTURWGYFXQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO3/c1-14-8-5-3-4-7-9(15-2)6-10(13)12-11(7)8/h3-6H,1-2H3,(H,12,13)", "smiles": "COC1=CC(=O)Nc2c(OC)cccc12"}, {"compound_id": 3232455, "pref_name": "2-PHENYLETHYL 3-PHENYLPROP-2-ENOATE", "inchikey": "MJQVZIANGRDJBT-VAWYXSNFSA-N", "inchi": "InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+", "smiles": "O=C(OCCc1ccccc1)/C=C/c2ccccc2"}, {"compound_id": 3229365, "pref_name": "3-O-METHYLGLUCOSE", "inchikey": "SCBBSJMAPKXHAH-OVHBTUCOSA-N", "inchi": "InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1", "smiles": "CO[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3455583, "pref_name": "2-CHLORO-N-(2-METHOXYETHYL)-N-(2-METHYL-1-(4-PHENOXYPHENYL)PROP-1-ENYL)ACETAMIDE", "inchikey": "NLYRRCJRXBTWJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24ClNO3/c1-16(2)21(23(13-14-25-3)20(24)15-22)17-9-11-19(12-10-17)26-18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1ccc(Oc2ccccc2)cc1"}, {"compound_id": 2123765, "pref_name": "DRONEDARONE HYDROCHLORIDE", "inchikey": "DWKVCQXJYURSIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H44N2O5S.ClH/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3;/h13-18,23,32H,5-12,19-22H2,1-4H3;1H", "smiles": "CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl"}, {"compound_id": 3219112, "pref_name": "4-CHLORO-3,5,6-TETRABROMOCYCLOHEXENE", "inchikey": "BWIRJKNVDUGYHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Br3Cl/c7-3-1-2-4(8)6(10)5(3)9/h1-6H", "smiles": "ClC1C(Br)C=CC(Br)C1Br"}, {"compound_id": 3239445, "pref_name": "4,4'-METHYLENEBIS(N-BUTOXYCARBONYLCYCLOHEXANAMINE)", "inchikey": "XPMSIFQMNOZZLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H42N2O4/c1-3-5-15-28-22(26)24-20-11-7-18(8-12-20)17-19-9-13-21(14-10-19)25-23(27)29-16-6-4-2/h18-21H,3-17H2,1-2H3,(H,24,26)(H,25,27)", "smiles": "CCCCOC(=O)NC1CCC(CC2CCC(CC2)NC(=O)OCCCC)CC1"}, {"compound_id": 3229062, "pref_name": "5-AMINO-1-ETHYL-1H-PYRAZOLE", "inchikey": "FSJOLBAFVKSQQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3/c1-2-8-5(6)3-4-7-8/h3-4H,2,6H2,1H3", "smiles": "CCn1nccc1N"}, {"compound_id": 3448378, "pref_name": "NEREISTOXIN MONOXIDE HYDROGEN OXALATE", "inchikey": "LXMKZCIQMYBTAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NOS2.C2H2O4/c1-6(2)5-3-8-9(7)4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)C1CS[S+]([O-])C1.OC(=O)C(=O)O"}, {"compound_id": 3262006, "pref_name": "TRIZOXIME", "inchikey": "LKCJLTFOLUDRAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N5O2/c17-15(20-23)14-16(22)21(10-11-6-2-1-3-7-11)13-9-5-4-8-12(13)18-19-14/h1-9,14,17-19H,10H2", "smiles": "N/C(N=O)=C/1NNc2ccccc2N(Cc3ccccc3)C1=O"}, {"compound_id": 3242272, "pref_name": "2,6,11-TRIMETHYLDODECANE", "inchikey": "FONXOARHSFUBAN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4/h13-15H,6-12H2,1-5H3", "smiles": "CC(C)CCCCC(C)CCCC(C)C"}, {"compound_id": 3455035, "pref_name": "4-CHLORO-2-(4-CHLOROPHENYLCARBAMOYL)PHENYL PROPYLCARBAMATE", "inchikey": "BZKRSLKTDUIIEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O3/c1-2-9-20-17(23)24-15-8-5-12(19)10-14(15)16(22)21-13-6-3-11(18)4-7-13/h3-8,10H,2,9H2,1H3,(H,20,23)(H,21,22)", "smiles": "CCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3204473, "pref_name": "HYDROXYTERBINAFINE", "inchikey": "GPEJUKJZTGFNKY-XBXARRHUSA-N", "inchi": "InChI=1S/C21H25NO/c1-21(2,17-23)14-7-4-8-15-22(3)16-19-12-9-11-18-10-5-6-13-20(18)19/h4-6,8-13,23H,15-17H2,1-3H3/b8-4+", "smiles": "CC(C)(C#C/C=C/CN(C)Cc1cccc2ccccc12)CO"}, {"compound_id": 3193561, "pref_name": "3H-PYRAZOL-3-ONE, 2,4-DIHYDRO-2,5-DIMETHYL-", "inchikey": "NDELSWXIAJLWOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3H2,1-2H3", "smiles": "CN1N=C(C)CC1=O"}, {"compound_id": 3200706, "pref_name": "4-IODO-4'-NITRO-1,1'-BIPHENYL", "inchikey": "YEDVRRNLTGKJSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8INO2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H", "smiles": "[O-][N+](=O)c1ccc(cc1)c1ccc(I)cc1"}, {"compound_id": 3449742, "pref_name": "2-(4-BENZYLPHENOXY)ACETALDEHYDE O-2-METHYLBUTYL OXIME", "inchikey": "GWOXWDIRSSYEGT-FYJGNVAPSA-N", "inchi": "InChI=1S/C20H25NO2/c1-3-17(2)16-23-21-13-14-22-20-11-9-19(10-12-20)15-18-7-5-4-6-8-18/h4-13,17H,3,14-16H2,1-2H3/b21-13+", "smiles": "CCC(C)CO\\N=C\\COc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3219161, "pref_name": "CALUSTERONE", "inchikey": "IVFYLRMMHVYGJH-PVPPCFLZSA-N", "inchi": "InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1", "smiles": "C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12"}, {"compound_id": 2318838, "pref_name": "MINOPAFANT", "inchikey": "HGOAIWZFTWACBD-RRHRGVEJSA-O", "inchi": "InChI=1S/C46H72N4O9/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-47-44(52)59-39-29-33-49(34-30-39)45(53)57-36-40(55-3)37-58-46(54)50(35-38-26-23-25-32-48(38)6-2)43(51)41-27-21-22-28-42(41)56-4/h21-23,25-28,32,39-40H,5-20,24,29-31,33-37H2,1-4H3/p+1/t40-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(C(=O)OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)OC)CC1"}, {"compound_id": 3213446, "pref_name": "1,5,9-TRIMETHYL-13-OXABICYCLO[10.1.0]TRIDECA-4,8-DIENE", "inchikey": "PAZWFUGWOAQBJJ-SWZPTJTJSA-N", "inchi": "InChI=1S/C15H24O/c1-12-6-4-7-13(2)9-10-14-15(3,16-14)11-5-8-12/h7-8,14H,4-6,9-11H2,1-3H3/b12-8+,13-7+", "smiles": "CC1=C/CCC2(C)OC2CCC(=C/CC1)/C"}, {"compound_id": 3448202, "pref_name": "2,2-DICHLORO-N-(2-(2,5-DICHLOROTHIOPHEN-3-YL)ETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "WPXWTWCJPBHEKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl4NOS/c1-3-12(7(2)13(12,16)17)11(19)18-5-4-8-6-9(14)20-10(8)15/h6-7H,3-5H2,1-2H3,(H,18,19)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2cc(Cl)sc2Cl"}, {"compound_id": 3242477, "pref_name": "3,3-DIMETHYLALLYL PYROPHOSPHATE", "inchikey": "CBIDRCWHNCKSTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)", "smiles": "CC(=CCOP(=O)(O)OP(=O)(O)O)C"}, {"compound_id": 3216914, "pref_name": "PIVOXAZEPAM", "inchikey": "FTJLKTBLZOULCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN2O3/c1-20(2,3)19(25)26-18-17(24)22-15-10-9-13(21)11-14(15)16(23-18)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,22,24)", "smiles": "CC(C)(C)C(=O)OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O"}, {"compound_id": 3448363, "pref_name": "N-(4-FLUOROPHENYL)-4-(4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-CARBOXAMIDE", "inchikey": "NPEUFSFSLLPQLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23FN4O2S/c1-16-22(23(29-32-16)17-5-3-2-4-6-17)21-15-33-24(28-21)18-11-13-30(14-12-18)25(31)27-20-9-7-19(26)8-10-20/h2-10,15,18H,11-14H2,1H3,(H,27,31)", "smiles": "Cc1onc(c2ccccc2)c1c3csc(n3)C4CCN(CC4)C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3237809, "pref_name": "SODIUM 2-PENTADECYL-1H-BENZIMIDAZOLE-5-CARBOXYLATE", "inchikey": "OGLYYBPHNMDRHN-UHFFFAOYSA-M", "inchi": "InChI=1/C23H36N2O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-24-20-17-16-19(23(26)27)18-21(20)25-22;/h16-18H,2-15H2,1H3,(H,24,25)(H,26,27);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=2NC(=NC2C1)CCCCCCCCCCCCCCC"}, {"compound_id": 3456827, "pref_name": "5-(2-BROMO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "NHEHCVBHVLPTHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrNO2PS/c1-12-14(15)11-6-9(13-14)7-4-2-3-5-8(7)10/h2-5,9H,6H2,1H3,(H,11,15)", "smiles": "COP1(=S)NCC(O1)c2ccccc2Br"}, {"compound_id": 3205571, "pref_name": "5,7-DI-TERT-BUTYL-3-(3,4-DIMETHYLPHENYL)-3H-BENZOFURAN-2-ONE", "inchikey": "JFYKXFLSIZYLRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30O2/c1-14-10-9-11-17(15(14)2)20-18-12-16(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25/h9-13,20H,1-8H3", "smiles": "CC1=C(C)C(=CC=C1)C1C(=O)OC2=C1C=C(C=C2C(C)(C)C)C(C)(C)C"}, {"compound_id": 3441333, "pref_name": "4-CHLORO-2-ETHYL-5-((5-(4-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "JESXDQCTPFGNSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClFN4O3/c1-2-21-15(22)13(16)11(7-18-21)23-8-12-19-20-14(24-12)9-3-5-10(17)6-4-9/h3-7H,2,8H2,1H3", "smiles": "CCN1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccc(F)cc3"}, {"compound_id": 3122995, "pref_name": "TEBITOREXANT", "inchikey": "HUKWIAXQBOHZIX-JEBQAFNWSA-N", "inchi": "InChI=1S/C23H18F4N4O2/c24-16-4-1-3-15(20(16)21-28-7-2-8-29-21)22(32)31-12-13-9-17(31)18(10-13)33-19-6-5-14(11-30-19)23(25,26)27/h1-8,11,13,17-18H,9-10,12H2/t13-,17+,18-/m1/s1", "smiles": "O=C(c1cccc(F)c1-c1ncccn1)N1C[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]1C2"}, {"compound_id": 2320707, "pref_name": "HYDROXYAMPHETAMINE", "inchikey": "GIKNHHRFLCDOEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3", "smiles": "CC(N)Cc1ccc(O)cc1"}, {"compound_id": 3259379, "pref_name": "QUIZALOFOP-P-ETHYL", "inchikey": "OSUHJPCHFDQAIT-GFCCVEGCSA-N", "inchi": "InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m1/s1", "smiles": "CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1"}, {"compound_id": 3239794, "pref_name": "(3R)-3-HYDROXYDECANOIC ACID", "inchikey": "FYSSBMZUBSBFJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)", "smiles": "CCCCCCCC(CC(=O)O)O"}, {"compound_id": 3254851, "pref_name": "TRISODIUM 7-HYDROXY-8-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "YWTJBEGMPYZQNB-UHFFFAOYSA-K", "inchi": "InChI=1/C22H16N4O10S3.3Na/c27-19-10-1-13-11-18(38(31,32)33)12-20(39(34,35)36)21(13)22(19)26-25-15-4-2-14(3-5-15)23-24-16-6-8-17(9-7-16)37(28,29)30;;;/h1-12,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC=3C(O)=CC=C4C=C(C=C(C43)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C2)C=C1"}, {"compound_id": 3248751, "pref_name": "N-(2-ETHYLHEXYL)-1-[[2-METHYL-4-[(3-METHYLPHENYL)AZO]PHENYL]AZO]NAPHTHALEN-2-AMINE", "inchikey": "IQEARZIWYMSQMF-UHFFFAOYSA-N", "inchi": "InChI=1/C32H37N5/c1-5-7-12-25(6-2)22-33-31-18-16-26-13-8-9-15-29(26)32(31)37-36-30-19-17-28(21-24(30)4)35-34-27-14-10-11-23(3)20-27/h8-11,13-21,25,33H,5-7,12,22H2,1-4H3", "smiles": "N(=NC1=CC=C(N=NC2=C(C=CC=3C=CC=CC32)NCC(CC)CCCC)C(=C1)C)C4=CC=CC(=C4)C"}, {"compound_id": 3441198, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-N'-PENTYLOXYSULFANYL-3,5-DIMETHYL-BENZOHYDRAZIDE", "inchikey": "AMBYMEYQUCKGKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H38N2O3S/c1-8-10-11-16-32-33-29(26(31)23-14-12-22(9-2)13-15-23)28(27(5,6)7)25(30)24-18-20(3)17-21(4)19-24/h12-15,17-19H,8-11,16H2,1-7H3", "smiles": "CCCCCOSN(N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)c2ccc(CC)cc2"}, {"compound_id": 3235147, "pref_name": "2,4,7,9-TETRAMETHYLDECANE-4,7-DIOL", "inchikey": "BTRWELPXUDWAGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,7-10H2,1-6H3/t13-,14-/m0/s1", "smiles": "CC(C)CC(C)(O)CCC(C)(O)CC(C)C"}, {"compound_id": 3258631, "pref_name": "3-BROMO-1,2,4,5-TETRAMETHYLBENZENE", "inchikey": "WJKBPTLQJXKEHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13Br/c1-6-5-7(2)9(4)10(11)8(6)3/h5H,1-4H3", "smiles": "Cc1cc(C)c(C)c(Br)c1C"}, {"compound_id": 3221579, "pref_name": "2,2,6,6-TETRAMETHYLPIPERIDIN-4-AMINE", "inchikey": "FTVFPPFZRRKJIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20N2/c1-8(2)5-7(10)6-9(3,4)11-8/h7,11H,5-6,10H2,1-4H3", "smiles": "CC1(C)CC([NH3+])CC(C)(C)[NH2+]1"}, {"compound_id": 3220866, "pref_name": "3-METHYLBUTYL CHLOROACETATE", "inchikey": "UZQBACINTKFBSX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13ClO2/c1-6(2)3-4-10-7(9)5-8/h6H,3-5H2,1-2H3", "smiles": "O=C(OCCC(C)C)CCl"}, {"compound_id": 3450587, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(ETHYLSULFINYL)METHYL)PHENYL)-1,1,1-TRIFLUOROMETHANESULFONAMIDE", "inchikey": "MGWSGKLCMXUVHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18F3N3O5S2/c1-4-28(23)14(15-20-12(26-2)9-13(21-15)27-3)10-7-5-6-8-11(10)22-29(24,25)16(17,18)19/h5-9,14,22H,4H2,1-3H3", "smiles": "CCS(=O)C(c1ccccc1NS(=O)(=O)C(F)(F)F)c2nc(OC)cc(OC)n2"}, {"compound_id": 3219391, "pref_name": "3-BROMO-4-METHYLTHIOPHENE", "inchikey": "MBUSOPVRLCFJCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5BrS/c1-4-2-7-3-5(4)6/h2-3H,1H3", "smiles": "Cc1cscc1Br"}, {"compound_id": 3197547, "pref_name": "4,4'-[(PHENYLMETHYLENE)BIS[(2-METHYL-P-PHENYLENE)AZO]]BIS[2,4-DIHYDRO-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE]", "inchikey": "JXOIXQXLVIJCPN-UHFFFAOYSA-N", "inchi": "InChI=1/C41H36N8O2/c1-26-24-31(42-44-38-28(3)46-48(40(38)50)33-16-10-6-11-17-33)20-22-35(26)37(30-14-8-5-9-15-30)36-23-21-32(25-27(36)2)43-45-39-29(4)47-49(41(39)51)34-18-12-7-13-19-34/h5-25,37-39H,1-4H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=C(C(=C2)C)C(C=3C=CC=CC3)C4=CC=C(N=NC5C(=O)N(N=C5C)C=6C=CC=CC6)C=C4C)C=7C=CC=CC7"}, {"compound_id": 3227430, "pref_name": "1,2,3,4,5,6,7,8,13,13,14,14-DODECACHLORO-1,4,4A,4B,5,8,8A,12B-OCTAHYDRO-10-METHYL-1,4:5,8-DIMETHANOTRIPHENYLENE", "inchikey": "IBGAOSYQYASNKV-UHFFFAOYSA-N", "inchi": "InChI=1/C21H10Cl12/c1-5-2-3-6-7(4-5)9-11(19(29)15(25)13(23)17(9,27)21(19,32)33)10-8(6)16(26)12(22)14(24)18(10,28)20(16,30)31/h2-4,8-11H,1H3", "smiles": "ClC1=C(Cl)C2(Cl)C3C(C4=CC=C(C=C4C5C3C6(Cl)C(Cl)=C(Cl)C5(Cl)C6(Cl)Cl)C)C1(Cl)C2(Cl)Cl"}, {"compound_id": 3250702, "pref_name": "ANTIPYRINE, 4-(2-NORBORNYLAMINO)-", "inchikey": "UQIQPBXSAGXWTO-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23N3O/c1-12-17(19-16-11-13-8-9-14(16)10-13)18(22)21(20(12)2)15-6-4-3-5-7-15/h3-7,13-14,16,19H,8-11H2,1-2H3", "smiles": "O=C1C(NC2CC3CCC2C3)=C(N(N1C=4C=CC=CC4)C)C"}, {"compound_id": 3220083, "pref_name": "3-PENTEN-2-ONE, 3-METHYL-5-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)-", "inchikey": "QQUWZMIGSXXJFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-10(12(3)15)6-8-13-9-7-11(2)14(13,4)5/h6-7,13H,8-9H2,1-5H3", "smiles": "CC(=O)C(C)=CCC1CC=C(C)C1(C)C"}, {"compound_id": 3443646, "pref_name": "4-CYANO-1-(4-(2-FLUOROPHENYL)PIPERAZIN-YL)-3-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-8-CARBOXYLIC ACID", "inchikey": "CCMSQIRUJKBNPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20FN5O2/c1-15-12-22(29-10-8-28(9-11-29)20-5-3-2-4-18(20)25)30-21-13-16(24(31)32)6-7-19(21)27-23(30)17(15)14-26/h2-7,12-13H,8-11H2,1H3,(H,31,32)", "smiles": "Cc1cc(N2CCN(CC2)c3ccccc3F)n4c5cc(ccc5nc4c1C#N)C(=O)O"}, {"compound_id": 3194940, "pref_name": "CARBONIC ACID, IRON SALT", "inchikey": "YPJCVYYCWSFGRM-UHFFFAOYSA-H", "inchi": "InChI=1S/3CH2O3.2Fe/c3*2-1(3)4;;/h3*(H2,2,3,4);;/q;;;2*+3/p-6", "smiles": "C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[Fe+3].[Fe+3]"}, {"compound_id": 3212289, "pref_name": "NUCLOTIXENE", "inchikey": "FCXKKBQJIUTOHH-WOJGMQOQSA-N", "inchi": "InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11+", "smiles": "Clc1ccc2Sc3ccccc3C(=CC4CN5CCC4CC5)/c2c1"}, {"compound_id": 3252299, "pref_name": "BITOSCANATE", "inchikey": "OMWQUXGVXQELIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H", "smiles": "S=C=Nc1ccc(cc1)N=C=S"}, {"compound_id": 2125974, "pref_name": "BEVIRIMAT DIMEGLUMINE", "inchikey": "TXIOIJSYWOLKNU-FLQODOFBSA-N", "inchi": "InChI=1S/C36H56O6.2C7H17NO5/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41);2*4-13H,2-3H2,1H3/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-;2*4-,5+,6+,7+/m000/s1", "smiles": "C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3247900, "pref_name": "DIMETHYLOCTADECYL[3-(TRIETHOXYSILYL)PROPYL]AMMONIUM CHLORIDE", "inchikey": "HRBYCVPFYWTROV-UHFFFAOYSA-M", "inchi": "InChI=1/C29H64NO3Si.ClH/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(5,6)28-26-29-34(31-8-2,32-9-3)33-10-4;/h7-29H2,1-6H3;1H/q+1;/p-1", "smiles": "[Cl-].O(CC)[Si](OCC)(OCC)CCC[N+](C)(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3456296, "pref_name": "2-(2-(4-(5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENOXY)PROPANAMIDOOXY)ACETIC ACID", "inchikey": "KHGMCUUOLBTTGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F3N2O6/c1-10(16(25)22-26-9-15(23)24)27-12-3-5-13(6-4-12)28-14-7-2-11(8-21-14)17(18,19)20/h2-8,10H,9H2,1H3,(H,22,25)(H,23,24)", "smiles": "CC(Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1)C(=O)NOCC(=O)O"}, {"compound_id": 3232815, "pref_name": "OXIRANECARBOXYLIC ACID, 3-METHYL-3-[2-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)ETHENYL]-, METHYL ESTER", "inchikey": "WOCOGWMEEYJGLH-CSKARUKUSA-N", "inchi": "InChI=1S/C16H24O3/c1-11-7-6-9-15(2,3)12(11)8-10-16(4)13(19-16)14(17)18-5/h7-8,10,12-13H,6,9H2,1-5H3/b10-8+", "smiles": "COC(=O)C1OC1(C)C=CC2C(=CCCC2(C)C)C"}, {"compound_id": 3227879, "pref_name": "(Z)-(2-AMINO-2-OXOETHYL)[2-[(3-CARBOXY-1-OXOALLYL)OXY]ETHYL]DIMETHYLAMMONIUM DODECYL SULPHATE", "inchikey": "MRPTYZHWQNTLIT-QGAMPUOQSA-N", "inchi": "InChI=1/C12H26O4S.C10H16N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-12(2,7-8(11)13)5-6-17-10(16)4-3-9(14)15/h2-12H2,1H3,(H,13,14,15);3-4H,5-7H2,1-2H3,(H2-,11,13,14,15)", "smiles": "CCCCCCCCCCCCOS(=O)(=O)[O-].C[N+](C)(CCOC(=O)C=C/C(=O)O)CC(=O)N"}, {"compound_id": 3234941, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 6 EO", "inchikey": "KZEXYHFEVHPQPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-31-20-22-33-24-26-35-28-29-36-27-25-34-23-21-32-19-17-30/h30H,2-29H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3248269, "pref_name": "2,3-DICHLOROBENZAMIDE", "inchikey": "KZKYRHRAVGWEAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H2,10,11)", "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C(=O)N"}, {"compound_id": 3226356, "pref_name": "SODIUM P-[(4-AMINO-O-TOLYL)AZO]BENZENESULPHONATE", "inchikey": "JGQVKYYHPKELMJ-UHFFFAOYSA-M", "inchi": "InChI=1/C13H13N3O3S.Na/c1-9-8-10(14)2-7-13(9)16-15-11-3-5-12(6-4-11)20(17,18)19;/h2-8H,14H2,1H3,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N)C=C2C)C=C1"}, {"compound_id": 3204603, "pref_name": "9,10-DIHYDRO-2,7-DIMETHYLACRIDINE-3,6-DIAMINE", "inchikey": "KIGDVYOAQWPIQX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17N3/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16/h3-4,6-7,18H,5,16-17H2,1-2H3", "smiles": "NC=1C=C2NC3=CC(N)=C(C=C3CC2=CC1C)C"}, {"compound_id": 3259339, "pref_name": "CYCLOHEXANEPROPANOL, .ALPHA.,.BETA.,2,2,6-PENTAMETHYL-", "inchikey": "HMENPFAAAQWASO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h10-13,15H,6-9H2,1-5H3", "smiles": "CC(O)C(C)CC1C(C)CCCC1(C)C"}, {"compound_id": 3232243, "pref_name": "2,4,4-TRIMETHYLHEXANE-1,6-DIOL", "inchikey": "XACKQJURAZIUES-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O2/c1-8(7-11)6-9(2,3)4-5-10/h8,10-11H,4-7H2,1-3H3", "smiles": "OCCC(C)(C)CC(C)CO"}, {"compound_id": 3450302, "pref_name": "1-METHYL-N-(2-(4-METHYLHEXAN-2-YL)THIOPHEN-3-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "MTNMQRCVEVQDPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22F3N3OS/c1-5-10(2)8-11(3)14-13(6-7-25-14)21-16(24)12-9-23(4)22-15(12)17(18,19)20/h6-7,9-11H,5,8H2,1-4H3,(H,21,24)", "smiles": "CCC(C)CC(C)c1sccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3256075, "pref_name": "1-((3-(DIMETHYLAMINO)PROPYL)AMINO)-(3-(PERFLUORO-11-METHYLDODECYL))PROPAN-2-OL", "inchikey": "CPUGKTXAIBCJQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F27N2O/c1-50(2)5-3-4-49-7-8(51)6-9(22,23)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h8,49,51H,3-7H2,1-2H3", "smiles": "C(NCCCN(C)C)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3214042, "pref_name": "4-CHLORO-2-NITROPHENYLSULPHONYL CHLORIDE", "inchikey": "LYESTQKHIPXVIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO4S/c7-4-1-2-6(14(8,12)13)5(3-4)9(10)11/h1-3H", "smiles": "[O-][N+](=O)c1cc(Cl)ccc1S(=O)(=O)Cl"}, {"compound_id": 3262042, "pref_name": "BENZENEACETIC ACID, 4-HYDROXY-.ALPHA.-(4-HYDROXYPHENYL)-", "inchikey": "SCBGJZIOPNAEMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13,15-16H,(H,17,18)", "smiles": "OC(=O)C(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3228265, "pref_name": "SULFAMETHOXAZOLE HYDROXYLAMINE", "inchikey": "MJAMPGKHIZXVFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13)", "smiles": "Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1"}, {"compound_id": 2123422, "pref_name": "CHLOROTRIANISENE", "inchikey": "BFPSDSIWYFKGBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3", "smiles": "COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1"}, {"compound_id": 3433679, "pref_name": "4-FLUORO-N-(16-OXOAZACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "YMCRTSYATREITB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33FN2O3S/c22-18-13-15-20(16-14-18)28(26,27)24-19-10-7-5-3-1-2-4-6-8-12-21(25)23-17-9-11-19/h13-16,19,24H,1-12,17H2,(H,23,25)", "smiles": "Fc1ccc(cc1)S(=O)(=O)NC2CCCCCCCCCCC(=O)NCCC2"}, {"compound_id": 3449749, "pref_name": "3-(4-BENZYLPHENOXY)PROPANAL O-CYCLOPENTYL OXIME", "inchikey": "DCKXTHMJDCHKOD-PXLXIMEGSA-N", "inchi": "InChI=1S/C21H25NO2/c1-2-7-18(8-3-1)17-19-11-13-20(14-12-19)23-16-6-15-22-24-21-9-4-5-10-21/h1-3,7-8,11-15,21H,4-6,9-10,16-17H2/b22-15+", "smiles": "C(C\\C=N\\OC1CCCC1)Oc2ccc(Cc3ccccc3)cc2"}, {"compound_id": 2128468, "pref_name": "TILUDRONIC ACID", "inchikey": "DKJJVAGXPKPDRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)", "smiles": "O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O"}, {"compound_id": 3233382, "pref_name": "ACETIC ACID, (4-(2,4-DIMETHOXYBENZOYL)PHENOXY)-", "inchikey": "STNUKZNYDPNBNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O6/c1-21-13-7-8-14(15(9-13)22-2)17(20)11-3-5-12(6-4-11)23-10-16(18)19/h3-9H,10H2,1-2H3,(H,18,19)", "smiles": "COc1cc(OC)c(cc1)C(=O)c1ccc(OCC(=O)O)cc1"}, {"compound_id": 3228751, "pref_name": "DIMETHYL 4-METHYLISOPHTHALATE", "inchikey": "MTDRWWFCMSDTBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c1-7-4-5-8(10(12)14-2)6-9(7)11(13)15-3/h4-6H,1-3H3", "smiles": "COC(=O)c1ccc(C)c(c1)C(=O)OC"}, {"compound_id": 3257688, "pref_name": "BENZENE, 2,4-DICHLORO-1-(3-METHYL-4-NITROPHENOXY)-", "inchikey": "GYEPXYRUTLZDIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2NO3/c1-8-6-10(3-4-12(8)16(17)18)19-13-5-2-9(14)7-11(13)15/h2-7H,1H3", "smiles": "CC1=C(C=CC(OC2=C(Cl)C=C(Cl)C=C2)=C1)[N+]([O-])=O"}, {"compound_id": 3214945, "pref_name": "(-)-THERMOPSINE", "inchikey": "FQEQMASDZFXSJI-UPJWGTAASA-N", "inchi": "InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m1/s1", "smiles": "C1CCN2C[C@@H]3C[C@@H]([C@@H]2C1)CN4C3=CC=CC4=O"}, {"compound_id": 3445611, "pref_name": "N,N'-BIS(4-CHLOROPHENYL)-4-(2-HYDROXYPHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE", "inchikey": "SGOWMVDAPNRAKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23Cl2N3O3/c1-15-23(26(34)31-19-11-7-17(28)8-12-19)25(21-5-3-4-6-22(21)33)24(16(2)30-15)27(35)32-20-13-9-18(29)10-14-20/h3-14,25,30,33H,1-2H3,(H,31,34)(H,32,35)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)Nc2ccc(Cl)cc2)c3ccccc3O)C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3258799, "pref_name": "DI-O-TOLYL CARBONATE", "inchikey": "POZGCGJFBOZPCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3", "smiles": "Cc1ccccc1OC(=O)Oc1ccccc1C"}, {"compound_id": 3460387, "pref_name": "5-[3-(4-METHOXY-PHENYL)-ACRYLOYL]-2-THIOXO-DIHYDROPYRIMIDINE-4,6-DIONE", "inchikey": "BZKSMVCTKWYXCN-QPJJXVBHSA-N", "inchi": "InChI=1S/C14H12N2O4S/c1-20-9-5-2-8(3-6-9)4-7-10(17)11-12(18)15-14(21)16-13(11)19/h2-7,11H,1H3,(H2,15,16,18,19,21)/b7-4+", "smiles": "COc1ccc(\\C=C\\C(=O)C2C(=O)NC(=S)NC2=O)cc1"}, {"compound_id": 3222799, "pref_name": "4-FLUORO-4'-METHOXYBENZOPHENONE", "inchikey": "VWGWRNBIAWTWIB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11FO2/c1-17-13-8-4-11(5-9-13)14(16)10-2-6-12(15)7-3-10/h2-9H,1H3", "smiles": "O=C(C1=CC=C(F)C=C1)C2=CC=C(OC)C=C2"}, {"compound_id": 3206588, "pref_name": "OXYMESTERONE", "inchikey": "RXXBBHGCAXVBES-XMUHMHRVSA-N", "inchi": "InChI=1/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,22-23H,4-11H2,1-3H3", "smiles": "O=C1C(O)=C2CCC3C(CCC4(C)C3CCC4(O)C)C2(C)CC1"}, {"compound_id": 3454184, "pref_name": "2-(3-((2,4-DICHLOROPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "YSNSENDHRVQNAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2NO3/c1-20-17(21)16(22-2)12-5-3-4-11(8-12)10-23-15-7-6-13(18)9-14(15)19/h3-9,16H,10H2,1-2H3,(H,20,21)", "smiles": "CNC(=O)C(OC)c1cccc(COc2ccc(Cl)cc2Cl)c1"}, {"compound_id": 3224238, "pref_name": "PROPANENITRILE, 3-[[2-CHLORO-4-[(6-NITRO-2-BENZOTHIAZOLYL)AZO]PHENYL]AMINO]-", "inchikey": "NWEQNTISLULYNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN6O2S/c17-12-8-10(2-4-13(12)19-7-1-6-18)21-22-16-20-14-5-3-11(23(24)25)9-15(14)26-16/h2-5,8-9,19H,1,7H2/b22-21+", "smiles": "[O-][N+](=O)c1cc2c(cc1)nc(s2)N=Nc1ccc(NCCC#N)c(Cl)c1"}, {"compound_id": 2321144, "pref_name": "MARVELON", "inchikey": "MXBCYQUALCBQIJ-RYVPXURESA-N", "inchi": "InChI=1S/C22H30O.C20H24O2/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2;1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3;1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t17-,18-,19-,20+,21-,22-;16-,17-,18+,19+,20+/m01/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC.C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C"}, {"compound_id": 3199914, "pref_name": "2-METHYLBUTYL ACETATE", "inchikey": "XHIUFYZDQBSEMF-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3/t6-/m1/s1", "smiles": "CCC(C)COC(=O)C"}, {"compound_id": 3215735, "pref_name": "DISODIUM 7-HYDROXY-8-[[4'-[[4-[[(P-TOLYL)SULPHONYL]OXY]PHENYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "SVSHEAJPDAGGCC-UHFFFAOYSA-L", "inchi": "InChI=1/C35H26N4O10S3.2Na/c1-22-2-17-30(18-3-22)52(47,48)49-29-15-13-28(14-16-29)37-36-26-9-4-23(5-10-26)24-6-11-27(12-7-24)38-39-35-32(40)19-8-25-20-31(50(41,42)43)21-33(34(25)35)51(44,45)46;;/h2-21,40H,1H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(O)C(N=NC3=CC=C(C=C3)C=4C=CC(N=NC5=CC=C(OS(=O)(=O)C6=CC=C(C=C6)C)C=C5)=CC4)=C2C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3193915, "pref_name": "2-(2-(2-(4-NONYLPHENOXY)ETHOXY)ETHOXY)ETHANOL", "inchikey": "ZIJRVWRFZGXKMY-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCO"}, {"compound_id": 3437948, "pref_name": "3-(3-BROMOBENZYL)-2-(3-BROMOPHENYL)-6-FLUORO-4H-CHROMEN-4-ONE", "inchikey": "VDJXYRDKLBZJAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13Br2FO2/c23-15-5-1-3-13(9-15)10-19-21(26)18-12-17(25)7-8-20(18)27-22(19)14-4-2-6-16(24)11-14/h1-9,11-12H,10H2", "smiles": "Fc1ccc2OC(=C(Cc3cccc(Br)c3)C(=O)c2c1)c4cccc(Br)c4"}, {"compound_id": 3457695, "pref_name": "6,8-DIIODO-2-METHYL-3-(3-TRIFLUOROMETHYL)BENZYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "WRNSYZQSRKPEHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F3I2N2O/c1-9-23-15-13(6-12(21)7-14(15)22)16(25)24(9)8-10-3-2-4-11(5-10)17(18,19)20/h2-7H,8H2,1H3", "smiles": "CC1=Nc2c(I)cc(I)cc2C(=O)N1Cc3cccc(c3)C(F)(F)F"}, {"compound_id": 3213745, "pref_name": "(E)-M-BROMO-N-ETHYLCINNAMAMIDE", "inchikey": "LDCXGZCEMNMWIL-VOTSOKGWSA-N", "inchi": "InChI=1S/C11H12BrNO/c1-2-13-11(14)7-6-9-4-3-5-10(12)8-9/h3-8H,2H2,1H3,(H,13,14)/b7-6+", "smiles": "CCNC(=O)/C=C/c1cccc(Br)c1"}, {"compound_id": 3252164, "pref_name": "TETRAKIS(2-ETHYLBUTYL) ORTHOSILICATE", "inchikey": "SWQWONXMUXCEDF-UHFFFAOYSA-N", "inchi": "InChI=1/C24H52O4Si/c1-9-21(10-2)17-25-29(26-18-22(11-3)12-4,27-19-23(13-5)14-6)28-20-24(15-7)16-8/h21-24H,9-20H2,1-8H3", "smiles": "O(CC(CC)CC)[Si](OCC(CC)CC)(OCC(CC)CC)OCC(CC)CC"}, {"compound_id": 3199216, "pref_name": "3,3-DIMETHYLBUTYRALDEHYDE", "inchikey": "LTNUSYNQZJZUSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3", "smiles": "CC(C)(C)CC=O"}, {"compound_id": 3225665, "pref_name": "1-[[2,5-DIMETHYL-4-[(DIMETHYLPHENYL)AZO]PHENYL]AZO]-2-NAPHTHOL", "inchikey": "LMAQBBUCPSMBIN-UHFFFAOYSA-N", "inchi": "InChI=1/C26H24N4O/c1-16-8-7-11-22(19(16)4)27-28-23-14-18(3)24(15-17(23)2)29-30-26-21-10-6-5-9-20(21)12-13-25(26)31/h5-15,31H,1-4H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=CC(=C(N=NC4=CC=CC(=C4C)C)C=C3C)C"}, {"compound_id": 3430450, "pref_name": "EUPARIN", "inchikey": "OPUFDNZTKHPZHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-6,15H,1H2,2-3H3", "smiles": "CC(=C)c1oc2cc(O)c(cc2c1)C(=O)C"}, {"compound_id": 3253254, "pref_name": "3-METHYLINDAN-4-OL", "inchikey": "HZJPNSZTILZSPN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O/c1-7-5-6-8-3-2-4-9(11)10(7)8/h2-4,7,11H,5-6H2,1H3", "smiles": "OC1=CC=CC2=C1C(C)CC2"}, {"compound_id": 3215700, "pref_name": "C6-SPC", "inchikey": "RIRZRXPTDYFPNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O5S/c1-2-3-10(8-12(13)14)9-4-6-11(7-5-9)18(15,16)17/h4-7,10H,2-3,8H2,1H3,(H,13,14)(H,15,16,17)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CC(=O)O)CCC"}, {"compound_id": 3262166, "pref_name": "4-((3-ISOCYANATO-4-METHYLPHENYL)METHYL)-M-PHENYLENE DIISOCYANATE", "inchikey": "RFDDEHIGNVULBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N3O3/c1-12-2-3-13(7-16(12)19-10-22)6-14-4-5-15(18-9-21)8-17(14)20-11-23/h2-5,7-8H,6H2,1H3", "smiles": "Cc1c(cc(Cc2c(cc(cc2)N=C=O)N=C=O)cc1)N=C=O"}, {"compound_id": 3439534, "pref_name": "4-(3-(2-(DIETHYLAMINO)ETHYLTHIO)-1H-1,2,4-TRIAZOL-5-YL)PHENOL", "inchikey": "FUZIMXFKDLBCAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4OS/c1-3-18(4-2)9-10-20-14-15-13(16-17-14)11-5-7-12(19)8-6-11/h5-8,19H,3-4,9-10H2,1-2H3,(H,15,16,17)", "smiles": "CCN(CC)CCSc1n[nH]c(n1)c2ccc(O)cc2"}, {"compound_id": 3248875, "pref_name": "2,6-DIHYDROXY-2,6-DIMETHYL-4-HEPTANONE", "inchikey": "GSKOWRJEBKQTKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O3/c1-8(2,11)5-7(10)6-9(3,4)12/h11-12H,5-6H2,1-4H3", "smiles": "CC(C)(O)CC(=O)CC(C)(C)O"}, {"compound_id": 3233654, "pref_name": "HYDROXYSTREPTOMYCIN", "inchikey": "OFNXOACBUMGOPC-HZYVHMACSA-N", "inchi": "InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1", "smiles": "CN[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@H]([C@@]2(C=O)O)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H]([C@H]3O)O)NC(=N)N)O)NC(=N)N)CO)O)O"}, {"compound_id": 3230008, "pref_name": "TETRACHLOROVINPHOS", "inchikey": "UBCKGWBNUIFUST-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3", "smiles": "COP(=O)(OC)OC(=CCl)c1cc(c(cc1Cl)Cl)Cl"}, {"compound_id": 3201140, "pref_name": "2,3-BENZOFURAN", "inchikey": "IANQTJSKSUMEQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H", "smiles": "o1ccc2c1cccc2"}, {"compound_id": 3259829, "pref_name": "1-HYDROXYPROP-2-YL BENZOATE", "inchikey": "LBPLLQWWWCNJBE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O3/c1-8(7-11)13-10(12)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3", "smiles": "O=C(OC(C)CO)C=1C=CC=CC1"}, {"compound_id": 3255923, "pref_name": "3,3P,4P-TRIHYDROXYFLAVONE", "inchikey": "KPGMHZQXQVDYNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-10-6-5-8(7-11(10)17)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,16-17,19H", "smiles": "c1ccc2c(c1)c(=O)c(c(c1ccc(c(c1)O)O)o2)O"}, {"compound_id": 3210976, "pref_name": "3,7-DIMETHYLOCTANENITRILE", "inchikey": "SAPMLSXAXRULJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h9-10H,4-7H2,1-3H3", "smiles": "CC(C)CCCC(C)CC#N"}, {"compound_id": 3255668, "pref_name": "3-(P-ISOCYANATOBENZYL)-P-TOLYL ISOCYANATE", "inchikey": "OLUYDRJODDTVCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12N2O2/c1-12-2-5-16(18-11-20)9-14(12)8-13-3-6-15(7-4-13)17-10-19/h2-7,9H,8H2,1H3", "smiles": "O=C=NC1=CC=C(C=C1)CC2=CC(N=C=O)=CC=C2C"}, {"compound_id": 3243795, "pref_name": "METHYL 3-(DIPROPYLAMINO)-2-METHYLPROPIONATE", "inchikey": "VGUXUBAHVQOINX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H23NO2/c1-5-7-12(8-6-2)9-10(3)11(13)14-4/h10H,5-9H2,1-4H3", "smiles": "O=C(OC)C(C)CN(CCC)CCC"}, {"compound_id": 3257964, "pref_name": "(Z)-A-(METHOXYIMINO)FUROIC ACID, SODIUM SALT", "inchikey": "OVMQXMQQWBPXSQ-DAXSKMNVSA-N", "inchi": "InChI=1S/C6H7NO4/c1-10-7-4-2-3-11-5(4)6(8)9/h2-3,5H,1H3,(H,8,9)/b7-4-", "smiles": "[Na+].CON=C/1C=COC1C([O-])=O"}, {"compound_id": 3224788, "pref_name": "TEBUTHIURON", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)", "smiles": "CNC(=O)N(C)c1nnc(s1)C(C)(C)C"}, {"compound_id": 3441082, "pref_name": "2-(NITROMETHYLENE)-1-((TETRAHYDROFURAN-2-YL)METHYL)IMIDAZOLIDINE", "inchikey": "OEAJXMDJPBVQDZ-VQHVLOKHSA-N", "inchi": "InChI=1S/C9H15N3O3/c13-12(14)7-9-10-3-4-11(9)6-8-2-1-5-15-8/h7-8,10H,1-6H2/b9-7+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1CC2CCCO2"}, {"compound_id": 3206367, "pref_name": "C15-LAS M=10, N=4", "inchikey": "WHMJHDAZWIWNIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O3S/c1-3-5-7-8-9-10-11-12-14-19(13-6-4-2)20-15-17-21(18-16-20)25(22,23)24/h15-19H,3-14H2,1-2H3,(H,22,23,24)", "smiles": "OS(=O)(C1=CC=C(C=C1)C(CCCC)CCCCCCCCCC)=O"}, {"compound_id": 3231506, "pref_name": "21-HYDROXYPROGESTERONE", "inchikey": "ZESRJSPZRDMNHY-YFWFAHHUSA-N", "inchi": "InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO"}, {"compound_id": 3201796, "pref_name": "2,2'-(PROPANE-1,3-DIYLDIIMINO)BIS[2-(HYDROXYMETHYL)PROPANE-1,3-DIOL]", "inchikey": "HHKZCCWKTZRCCL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2", "smiles": "OCC(NCCCNC(CO)(CO)CO)(CO)CO"}, {"compound_id": 3194542, "pref_name": "1,3-PROPANEDIAMINE, N,N'-DIMETHYL-N,N'-BIS[3-(METHYLAMINO)PROPYL]-", "inchikey": "XRTKMBBIDHUQNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H32N4/c1-14-8-5-10-16(3)12-7-13-17(4)11-6-9-15-2/h14-15H,5-13H2,1-4H3", "smiles": "CNCCCN(C)CCCN(C)CCCNC"}, {"compound_id": 3439266, "pref_name": "2-[3-(4-METHYLPHENYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1,3-BENZOTHIAZOLE-6-SULFONAMIDE", "inchikey": "YOQRDFKOECAXSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F3N4O2S2/c1-10-2-4-11(5-3-10)14-9-16(18(19,20)21)25(24-14)17-23-13-7-6-12(29(22,26)27)8-15(13)28-17/h2-9H,1H3,(H2,22,26,27)", "smiles": "Cc1ccc(cc1)c2cc(n(n2)c3nc4ccc(cc4s3)S(=O)(=O)N)C(F)(F)F"}, {"compound_id": 3206265, "pref_name": "7-METHYLADENINE", "inchikey": "HCGHYQLFMPXSDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)", "smiles": "Cn1cnc2ncnc(N)c12"}, {"compound_id": 2126942, "pref_name": "HYDROXYCHLOROQUINE", "inchikey": "XXSMGPRMXLTPCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)", "smiles": "CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12"}, {"compound_id": 3227311, "pref_name": "N,N-DIETHYLANILINE", "inchikey": "GGSUCNLOZRCGPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3", "smiles": "CCN(CC)c1ccccc1"}, {"compound_id": 3454190, "pref_name": "2-(3-((3,4-DIMETHYLPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "HSSXBHFAZWEHNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-13-8-9-17(10-14(13)2)23-12-15-6-5-7-16(11-15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)", "smiles": "CNC(=O)C(OC)c1cccc(COc2ccc(C)c(C)c2)c1"}, {"compound_id": 3198504, "pref_name": "2,4-DIMETHYL-2-[1-METHYL-2-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)VINYL]-1,3-DIOXOLANE", "inchikey": "OLJZZCKBGUFAEV-JLHYYAGUSA-N", "inchi": "InChI=1/C17H28O2/c1-12-8-7-9-16(4,5)15(12)10-13(2)17(6)18-11-14(3)19-17/h8,10,14-15H,7,9,11H2,1-6H3", "smiles": "O1CC(OC1(C(=CC2C(=CCCC2(C)C)C)C)C)C"}, {"compound_id": 3224072, "pref_name": "2-ETHYL-4-AMINO-6-METHOXY-S-TRIAZINE", "inchikey": "NZQFOCIYDGJNSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N4O/c1-3-4-8-5(7)10-6(9-4)11-2/h3H2,1-2H3,(H2,7,8,9,10)", "smiles": "CCc1nc(OC)nc(N)n1"}, {"compound_id": 3244895, "pref_name": "1-CHLOROETHYL ETHYL CARBONATE", "inchikey": "YVRGKFXJZCTTRB-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9ClO3/c1-3-8-5(7)9-4(2)6/h4H,3H2,1-2H3", "smiles": "O=C(OCC)OC(Cl)C"}, {"compound_id": 3246047, "pref_name": "TRICAMBA", "inchikey": "WCLDITPGPXSPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl3O3/c1-14-7-4(10)2-3(9)6(11)5(7)8(12)13/h2H,1H3,(H,12,13)", "smiles": "COc1c(C(=O)O)c(Cl)c(Cl)cc1Cl"}, {"compound_id": 3457784, "pref_name": "2-AMINO-5-OXO-5-(4-OXO-2-(2,3,4-TRIFLUOROPHENYL)QUINAZOLIN-3(4H)-YL)PENTANOIC ACID", "inchikey": "GWWBINXJGPOEOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F3N3O4/c20-11-6-5-10(15(21)16(11)22)17-24-13-4-2-1-3-9(13)18(27)25(17)14(26)8-7-12(23)19(28)29/h1-6,12H,7-8,23H2,(H,28,29)", "smiles": "NC(CCC(=O)N1C(=O)c2ccccc2N=C1c3ccc(F)c(F)c3F)C(=O)O"}, {"compound_id": 3214207, "pref_name": "2-[[[DIMETHYL(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)SILYL]OXY]METHYL]-2-[[(1-OXOALLYL)OXY]METHYL]-1,3-PROPANEDIYL DIACRYLATE", "inchikey": "CPXPPNIUDAIOKT-UHFFFAOYSA-N", "inchi": "InChI=1/C24H27F13O7Si/c1-6-15(38)41-11-18(12-42-16(39)7-2,13-43-17(40)8-3)14-44-45(4,5)10-9-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h6-8H,1-3,9-14H2,4-5H3", "smiles": "O=C(OCC(COC(=O)C=C)(COC(=O)C=C)CO[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C"}, {"compound_id": 3436128, "pref_name": "1-PHENYLCARBAMOYL-METHYL-PYRIDINIUM CHLORIDE", "inchikey": "UWXAEFASJQQOHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O.ClH/c16-13(11-15-9-5-2-6-10-15)14-12-7-3-1-4-8-12;/h1-10H,11H2;1H", "smiles": "[Cl-].O=C(C[n+]1ccccc1)Nc2ccccc2"}, {"compound_id": 3199915, "pref_name": "METHOXYTRYPTOPHOL", "inchikey": "QLWKTGDEPLRFAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3", "smiles": "COc1cc2c([nH]cc2CCO)cc1"}, {"compound_id": 3245147, "pref_name": "METHYL METHACRYLATE HOMOPOLYMER", "inchikey": "PMAMJWJDBDSDHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9O2/c1-4(2)5(6)7-3/h1-3H3", "smiles": "COC(=O)[C](C)C"}, {"compound_id": 3231748, "pref_name": "ANTHRACENE-1,2,10-TRIOL", "inchikey": "TZIQWQARHPGHIG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H", "smiles": "OC=1C=CC2=C(O)C=3C=CC=CC3C=C2C1O"}, {"compound_id": 3259549, "pref_name": "5-CHLORO-2-METHYL-1H-BENZIMIDAZOLE", "inchikey": "NICFDLORAOTXMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11)", "smiles": "Cc1nc2c([nH]1)cc(Cl)cc2"}, {"compound_id": 3234744, "pref_name": "(6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-YL)METHYL FORMATE", "inchikey": "QHPJGDWWLWJMPM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3", "smiles": "O=COCC1=CCC2CC1C2(C)C"}, {"compound_id": 3458968, "pref_name": "1'-[1'-CHLORO-6H, 7H-INDOLO[2,3-C]ISOQUINOLIN-5-ONE-6-YL]FORMYL-3',5'-DIMETHYLPYRAZOLE", "inchikey": "XJMBFDZPUQZUSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN4O2/c1-11-9-12(2)26(24-11)21(28)25-19-18(14-5-3-4-6-15(14)20(25)27)16-10-13(22)7-8-17(16)23-19/h3-10,23H,1-2H3", "smiles": "Cc1cc(C)n(n1)C(=O)N2C(=O)c3ccccc3c4c2[nH]c5ccc(Cl)cc45"}, {"compound_id": 3232560, "pref_name": "9,17-DIBROMO-11\u00df,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "ABWOTFZUTTYNAA-CXSFZGCWSA-N", "inchi": "InChI=1/C22H28Br2O4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)22(15,24)17(27)10-20(16,3)21(12,23)18(28)11-25/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(Br)(C(=O)CO)C4(C)CC(O)C32Br)C"}, {"compound_id": 3193025, "pref_name": "HALACRINATE", "inchikey": "YDNLKBDXQCHOTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7BrClNO2/c1-2-10(16)17-12-8(13)6-9(14)7-4-3-5-15-11(7)12/h2-6H,1H2", "smiles": "Clc1c2cccnc2c(OC(=O)C=C)c(Br)c1"}, {"compound_id": 3260874, "pref_name": "TRISODIUM 5-[[4'-[[4-[(4-AMINO-7-SULPHONATO-1-NAPHTHYL)AZO]-6-SULPHONATO-1-NAPHTHYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "RJDWQVFKQLBFBW-UHFFFAOYSA-K", "inchi": "InChI=1/C39H27N7O9S2.3Na/c40-34-14-15-36(31-20-27(56(50,51)52)10-12-29(31)34)45-46-37-17-16-35(30-13-11-28(21-32(30)37)57(53,54)55)44-42-25-7-3-23(4-8-25)22-1-5-24(6-2-22)41-43-26-9-18-38(47)33(19-26)39(48)49;;;/h1-21,47H,40H2,(H,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC4=CC=C(N=NC5=CC=C(N)C=6C=CC(=CC56)S(=O)(=O)[O-])C=7C=C(C=CC47)S(=O)(=O)[O-])C=C3)=CC=C1O"}, {"compound_id": 3246635, "pref_name": "TRIDECANEDIOIC ACID, DIMETHYL ESTER", "inchikey": "WWSBQOYADFGDQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O4/c1-18-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)19-2/h3-13H2,1-2H3", "smiles": "COC(=O)CCCCCCCCCCCC(=O)OC"}, {"compound_id": 3244426, "pref_name": "3-(3-CHLOROPHENOXY)PROPIONIC ACID", "inchikey": "QSGKVNYPPAQLDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO3/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h1-3,6H,4-5H2,(H,11,12)", "smiles": "OC(=O)CCOc1cccc(Cl)c1"}, {"compound_id": 3221534, "pref_name": "DIISOOCTYL ISOPHTHALATE", "inchikey": "IMIOEHJVRZOQBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O4/c1-19(2)12-7-5-9-16-27-23(25)21-14-11-15-22(18-21)24(26)28-17-10-6-8-13-20(3)4/h11,14-15,18-20H,5-10,12-13,16-17H2,1-4H3", "smiles": "CC(C)CCCCCOC(=O)c1cc(ccc1)C(=O)OCCCCCC(C)C"}, {"compound_id": 3439498, "pref_name": "[4,5-DIHYDRO-5-(3,4-DIMETHOXYPHENYL)-3-(NAPHTH-2-YL)-1H-PYRAZOL-1-YL]-ETHANONE", "inchikey": "KUNCDKYXQFNDOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O3/c1-27-22-10-9-19(14-23(22)28-2)21-15-20(24-25(21)11-12-26)18-8-7-16-5-3-4-6-17(16)13-18/h3-10,12-14,21H,11,15H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2CC(=NN2CC=O)c3ccc4ccccc4c3"}, {"compound_id": 2319642, "pref_name": "BRIVUDINE", "inchikey": "ODZBBRURCPAEIQ-PIXDULNESA-N", "inchi": "InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br"}, {"compound_id": 3242871, "pref_name": "CYCLOPENT-1-ENE-1-ACETONITRILE", "inchikey": "LEWVRAMNXUWSFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N/c8-6-5-7-3-1-2-4-7/h3H,1-2,4-5H2", "smiles": "N#CCC1=CCCC1"}, {"compound_id": 3226304, "pref_name": "METHYLDIOCTADECYL(3-SULPHOPROPYL)AMMONIUM HYDROXIDE", "inchikey": "AIGJXJOKJZSSLT-UHFFFAOYSA-N", "inchi": "InChI=1/C40H83NO3S.H2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41(3,39-36-40-45(42,43)44)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-40H2,1-3H3;1H2", "smiles": "[OH-].O=S(=O)(O)CCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3226094, "pref_name": "10-UNDECENOIC ACID, 2-PROPENYL ESTER", "inchikey": "VJOZUTGJXVDWDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-11-12-14(15)16-13-4-2/h3-4H,1-2,5-13H2", "smiles": "C=CCCCCCCCCC(=O)OCC=C"}, {"compound_id": 3216096, "pref_name": "A-VINYLBENZYL ACETATE", "inchikey": "WAUKBOOEPYNAGU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h3-8,11H,1H2,2H3", "smiles": "O=C(OC(C=C)C=1C=CC=CC1)C"}, {"compound_id": 3212784, "pref_name": "CYCLOHEX-3-EN-1-ONE", "inchikey": "VNLZLLDMKRKVEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h1-2H,3-5H2", "smiles": "O=C1CCC=CC1"}, {"compound_id": 3453431, "pref_name": "(E)-(3,7-DIMETHYLOCTA-2,6-DIENYL)3-(2,4-DICHLOROPHENYL)ACRYLATE", "inchikey": "RKSUOJNTIFRXCI-WSZGUFMCSA-N", "inchi": "InChI=1S/C19H22Cl2O2/c1-14(2)5-4-6-15(3)11-12-23-19(22)10-8-16-7-9-17(20)13-18(16)21/h5,7-11,13H,4,6,12H2,1-3H3/b10-8+,15-11+", "smiles": "CC(=CCC\\C(=C\\COC(=O)\\C=C\\c1ccc(Cl)cc1Cl)\\C)C"}, {"compound_id": 3442979, "pref_name": "METHYL 2-(5-(3-AMINOBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "FZQXMGHTFOKTDP-UXBLZVDNSA-N", "inchi": "InChI=1S/C13H12N2O4S/c1-19-11(16)7-15-12(17)10(20-13(15)18)6-8-3-2-4-9(14)5-8/h2-6H,7,14H2,1H3/b10-6+", "smiles": "COC(=O)CN1C(=O)S\\C(=C\\c2cccc(N)c2)\\C1=O"}, {"compound_id": 3202062, "pref_name": "1-NAPHTHALENEDIAZONIUM, TETRAFLUOROBORATE(1-)", "inchikey": "OBKNNDFYPUVJOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N2/c11-12-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H/q+1", "smiles": "F[B-](F)(F)F.N#[N+]c1cccc2ccccc12"}, {"compound_id": 3436158, "pref_name": "2-(2-CHLOROPHENYL)-7-((DIMETHYLAMINO)METHYL)-4H-CHROMEN-4-ONE", "inchikey": "OUMZQHDUVKLFGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClNO2/c1-20(2)11-12-7-8-14-16(21)10-18(22-17(14)9-12)13-5-3-4-6-15(13)19/h3-10H,11H2,1-2H3", "smiles": "CN(C)Cc1ccc2C(=O)C=C(Oc2c1)c3ccccc3Cl"}, {"compound_id": 3229542, "pref_name": "2-METHYL-3-BUTYN-2-OL", "inchikey": "CEBKHWWANWSNTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3", "smiles": "CC(C)(O)C#C"}, {"compound_id": 3253383, "pref_name": "ETHYL CYCLOPENTYLIDENEACETATE", "inchikey": "TXXWSOKUXUMWRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-2-11-9(10)7-8-5-3-4-6-8/h7H,2-6H2,1H3", "smiles": "CCOC(=O)C=C1CCCC1"}, {"compound_id": 3227666, "pref_name": "PHENOL, 2,4-BIS(1,1-DIMETHYLETHYL)-5-ETHYL-", "inchikey": "OATMJDXPGMCSRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-8-11-9-14(17)13(16(5,6)7)10-12(11)15(2,3)4/h9-10,17H,8H2,1-7H3", "smiles": "CCc1cc(O)c(cc1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3215140, "pref_name": "CALCIUM PANTETHEINE SULFONATE", "inchikey": "XZYZGXXLESEEBE-UHFFFAOYSA-N", "inchi": "InChI=1S/2C11H22N2O7S2.Ca/c2*1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21-22(18,19)20;/h2*9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20);/q;;+2/p-2/t2*9-;/m00./s1", "smiles": "[Ca++].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS[S]([O-])(=O)=O.CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS[S]([O-])(=O)=O"}, {"compound_id": 3434120, "pref_name": "ETHYL 3-(BENZYL(2-TERT-BUTYL-2-(3,5-DIMETHYLBENZOYL)-1-(4-ETHYLBENZYL)HYDRAZINYLTHIO)AMINO)PROPANOATE", "inchikey": "ADINPHDKTAXTTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H45N3O3S/c1-8-28-15-17-30(18-16-28)25-36(37(34(5,6)7)33(39)31-22-26(3)21-27(4)23-31)41-35(20-19-32(38)40-9-2)24-29-13-11-10-12-14-29/h10-18,21-23H,8-9,19-20,24-25H2,1-7H3", "smiles": "CCOC(=O)CCN(Cc1ccccc1)SN(Cc2ccc(CC)cc2)N(C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3211774, "pref_name": "N,N-DIETHYL-4-[(4-NITROPHENYL)AZO]ANILINE", "inchikey": "LVQIWDUSUJTZJF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18N4O2/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)20(21)22/h5-12H,3-4H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CC)C=C1"}, {"compound_id": 3193959, "pref_name": "2-AMINO-4'-CHLOROBENZOPHENONE", "inchikey": "APHLSUBLNQBFTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNO/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H,15H2", "smiles": "Nc1c(cccc1)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3448160, "pref_name": "TRANS-2-(P-CHLOROPHENYL)-R-2-CYANO-T-5-(DIMETHYAMINOMETHYL)-DITHIANE", "inchikey": "DPDOCBRAEUQHQT-VDISTLRHSA-N", "inchi": "InChI=1S/C14H17ClN2S2/c1-17(2)7-11-8-18-14(10-16,19-9-11)12-3-5-13(15)6-4-12/h3-6,11H,7-9H2,1-2H3/t11-,14+", "smiles": "CN(C)C[C@@H]1CS[C@](SC1)(C#N)c2ccc(Cl)cc2"}, {"compound_id": 3213448, "pref_name": "AMYL METHYL DISULFIDE", "inchikey": "VDJXDNLYBDHPHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3", "smiles": "CCCCCSSC"}, {"compound_id": 3230610, "pref_name": "[2-[(CHLOROFORMYL)OXY]ETHYL]TRIPHENYLPHOSPHONIUM CHLORIDE", "inchikey": "PUPJXJKSQGVMLT-UHFFFAOYSA-M", "inchi": "InChI=1/C21H19ClO2P.ClH/c22-21(23)24-16-17-25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H/q+1;/p-1", "smiles": "[Cl-].O=C(Cl)OCC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3428628, "pref_name": "(E)-3-((4-DIMETHYLAMINO)PHENYL)-1-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "BJWJZTDHDARRCW-LFYBBSHMSA-N", "inchi": "InChI=1S/C17H17NO2/c1-18(2)15-8-3-13(4-9-15)5-12-17(20)14-6-10-16(19)11-7-14/h3-12,19H,1-2H3/b12-5+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2ccc(O)cc2)cc1"}, {"compound_id": 3225612, "pref_name": "HYDROGEN-5-CHLORO-2-[[5-CHLORO-3-(4-SULPHONATOBUTYL)-3H-BENZOTHIAZOL-2-YLIDENE]-2-METHYLPROP-1-ENYL]-3-(4-SULPHONATOBUTYL)BENZOTHIAZOLIUM", "inchikey": "YZCQPIXUPCHLBO-UHFFFAOYSA-O", "inchi": "InChI=1S/C26H28Cl2N2O6S4/c1-18(14-25-29(10-2-4-12-39(31,32)33)21-16-19(27)6-8-23(21)37-25)15-26-30(11-3-5-13-40(34,35)36)22-17-20(28)7-9-24(22)38-26/h6-9,14-17H,2-5,10-13H2,1H3,(H-,31,32,33,34,35,36)/p+1", "smiles": "CC(C=C1Sc2ccc(Cl)cc2N1CCCC[S](O)(=O)=O)=Cc3sc4ccc(Cl)cc4[n+]3CCCC[S]([O-])(=O)=O"}, {"compound_id": 3197290, "pref_name": "FENQUIZONE", "inchikey": "DBDTUXMDTSTPQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12ClN3O3S/c15-10-7-11-9(6-12(10)22(16,20)21)14(19)18-13(17-11)8-4-2-1-3-5-8/h1-7,13,17H,(H,18,19)(H2,16,20,21)", "smiles": "O=C1NC(NC2=CC(Cl)=C(C=C12)S(=O)(=O)N)C=3C=CC=CC3"}, {"compound_id": 3457954, "pref_name": "2-[1-PHENYL-4-(2H-TETRAZOL-5-YL)-1H-PYRAZOL-3-YL]PHENOL", "inchikey": "CYMCGGBLNIXTAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N6O/c23-14-9-5-4-8-12(14)15-13(16-17-20-21-18-16)10-22(19-15)11-6-2-1-3-7-11/h1-10,23H,(H,17,18,20,21)", "smiles": "Oc1ccccc1c2nn(cc2c3nn[nH]n3)c4ccccc4"}, {"compound_id": 3449834, "pref_name": "(R)-1-(4-BUTYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "HKUNJTBJJUODDZ-OAHLLOKOSA-N", "inchi": "InChI=1S/C19H24N2O/c1-3-4-8-16-11-13-18(14-12-16)21-19(22)20-15(2)17-9-6-5-7-10-17/h5-7,9-15H,3-4,8H2,1-2H3,(H2,20,21,22)/t15-/m1/s1", "smiles": "CCCCc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1"}, {"compound_id": 3459078, "pref_name": "4-{[(4-CHLOROPHENYL)METHYLENE]AMINO}-5-[4-(METHYLSULFONYL)BENZYL]-2,4-DIHYDRO-3H-[1,2,4]-TRIAZOLE-3-THIONE", "inchikey": "YTQPABXEXPTVRM-YBFXNURJSA-N", "inchi": "InChI=1S/C17H15ClN4O2S2/c1-26(23,24)15-8-4-12(5-9-15)10-16-20-21-17(25)22(16)19-11-13-2-6-14(18)7-3-13/h2-9,11H,10H2,1H3,(H,21,25)/b19-11+", "smiles": "CS(=O)(=O)c1ccc(CC2=NNC(=S)N2\\N=C\\c3ccc(Cl)cc3)cc1"}, {"compound_id": 3433641, "pref_name": "METHYL(E,E)-ALPHA-(METHOXYIMINO)-2-[(((1-(5-CHLORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL]BENZENEACETATE", "inchikey": "ZEOBZFADBTVYKM-ASFQDVQESA-N", "inchi": "InChI=1S/C22H21ClN2O4/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)24-29-13-16-6-4-5-7-20(16)21(25-28-3)22(26)27-2/h4-9,11-12H,10,13H2,1-3H3/b24-14+,25-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/C)\\C2=Cc3cc(Cl)ccc3C2"}, {"compound_id": 3199481, "pref_name": "AMISULPRIDE-MET 45 -694", "inchikey": "USSADGPXHPXTDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H44ClN3O15S/c1-4-32(29,8-6-7-12(32)11-31-24(38)13-9-16(48(42,43)5-2)14(30)10-15(13)44-3)25-22(18(34)19(35)23(45-25)26(39)40)46-28-21(37)17(33)20(36)27(41)47-28/h9-10,12,17-23,25,27-28,33-37,41H,4-8,11,30H2,1-3H3,(H,31,38)(H,39,40)", "smiles": "S(=O)(c1c(N)cc(OC)c(C(NCC2N(C3C(C(C(C(O3)C(O)=O)O)O)OC4OC(C(C(C4O)O)O)O)(CCC2)(Cl)CC)=O)c1)(CC)=O"}, {"compound_id": 3250652, "pref_name": "(-)-METHYL JASMONATE", "inchikey": "GEWDNTWNSAZUDX-WQMVXFAESA-N", "inchi": "InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1", "smiles": "CCC=CCC1C(CC(=O)OC)CCC1=O"}, {"compound_id": 3454057, "pref_name": "N-(3,5-DICHLORO-4-ISOPROPOXYPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "UJVVMSPFTVQLMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16Cl2N2O2/c1-4-17-16-7-15-9-5-10(13)12(11(14)6-9)18-8(2)3/h5-8H,4H2,1-3H3,(H,15,16)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(OC(C)C)c(Cl)c1"}, {"compound_id": 3459672, "pref_name": "(E)-3-(5-(4-CHLOROBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "ZUBPPPLZMLBAFK-KEBDBYFISA-N", "inchi": "InChI=1S/C18H10ClN3O3/c19-13-7-5-11(6-8-13)10-20-18-22-21-16(25-18)14-9-12-3-1-2-4-15(12)24-17(14)23/h1-10H/b20-10+", "smiles": "Clc1ccc(\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O)cc1"}, {"compound_id": 3449656, "pref_name": "1,2-DIDEHYDRO-OBACUNONE", "inchikey": "FYIUHAMUXBOGNX-OZHZTJCZSA-N", "inchi": "InChI=1S/C26H32O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h8,11,13,15-16,19-20H,6-7,9-10,12H2,1-5H3/t15-,16+,19-,20-,23-,24+,25+,26-/m1/s1", "smiles": "CC1(C)OC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]45[C@]3(C)C(=O)C[C@@H]12)c6cocc6"}, {"compound_id": 3236555, "pref_name": "(Z)-HEX-3-ENYL UNDEC-10-ENOATE", "inchikey": "XCVDCWGZWKLBOB-VURMDHGXSA-N", "inchi": "InChI=1/C17H30O2/c1-3-5-7-9-10-11-12-13-15-17(18)19-16-14-8-6-4-2/h3,6,8H,1,4-5,7,9-16H2,2H3", "smiles": "O=C(OCCC=CCC)CCCCCCCCC=C"}, {"compound_id": 3443352, "pref_name": "1-[6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(3-HYDROXYPHENYL)THIOUREA", "inchikey": "ONKBJTOHLWFKHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N4O5S/c27-8-7-26-11-16(21(31)25-22(32)24-12-3-1-4-13(28)9-12)20(30)15-10-17(29)18-14(19(15)26)5-2-6-23-18/h1-6,9-11,27-29H,7-8H2,(H2,24,25,31,32)", "smiles": "OCCN1C=C(C(=O)NC(=S)Nc2cccc(O)c2)C(=O)c3cc(O)c4ncccc4c13"}, {"compound_id": 3428065, "pref_name": "(E)-3-(3-AMINO-4-METHOXY-PHENYL)-2-(3,4,5-TRIMETHOXY-PHENYL)-ACRYLAMIDE ", "inchikey": "IOUONEQKDUSPAJ-NTUHNPAUSA-N", "inchi": "InChI=1S/C19H22N2O5/c1-23-15-6-5-11(8-14(15)20)7-13(19(21)22)12-9-16(24-2)18(26-4)17(10-12)25-3/h5-10H,20H2,1-4H3,(H2,21,22)/b13-7+", "smiles": "COc1ccc(\\C=C(\\C(=O)N)/c2cc(OC)c(OC)c(OC)c2)cc1N"}, {"compound_id": 3245303, "pref_name": "1,2,3-PROPANETRIYL TRIISOOCTADECANOATE", "inchikey": "JNAYPSWVMNJOPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C57H110O6/c1-51(2)43-37-31-25-19-13-7-10-16-22-28-34-40-46-55(58)61-49-54(63-57(60)48-42-36-30-24-18-12-9-15-21-27-33-39-45-53(5)6)50-62-56(59)47-41-35-29-23-17-11-8-14-20-26-32-38-44-52(3)4/h51-54H,7-50H2,1-6H3", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3259192, "pref_name": "TRISODIUM 2-[4-[[6-[[[[4-(ACETAMIDO)PHENYL]AMINO]CARBONYL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-3-SULPHONATOPHENYL]-6-METHYLBENZOTHIAZOLE-7-SULPHONATE", "inchikey": "JWFOTJIXWCVMRP-UHFFFAOYSA-K", "inchi": "InChI=1/C33H26N6O12S4.3Na/c1-16-3-11-25-30(31(16)55(49,50)51)52-32(37-25)18-4-12-24(26(14-18)53(43,44)45)38-39-28-27(54(46,47)48)15-19-13-22(9-10-23(19)29(28)41)36-33(42)35-21-7-5-20(6-8-21)34-17(2)40;;;/h3-15,41H,1-2H3,(H,34,40)(H2,35,36,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(C=C1)NC(=O)C)NC=2C=CC=3C(C2)=CC(=C(N=NC4=CC=C(C=C4S(=O)(=O)[O-])C5=NC6=CC=C(C(=C6S5)S(=O)(=O)[O-])C)C3O)S(=O)(=O)[O-]"}, {"compound_id": 3202265, "pref_name": "PHENYLMERCURY CHLORIDE", "inchikey": "AWGTVRDHKJQFAX-UHFFFAOYSA-M", "inchi": "InChI=1/C6H5.ClH.Hg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1/rC6H5Hg.ClH/c7-6-4-2-1-3-5-6;/h1-5H;1H/q+1;/p-1", "smiles": "[Cl-].[Hg+]c1ccccc1"}, {"compound_id": 3438680, "pref_name": "4-HYDROXY-4,6,6-TRIMETHYL-3-(2-(MORPHOLINOETHYL)-TETRAHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "CFSWBZODOFDEOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25N3O2S/c1-12(2)10-13(3,17)16(11(19)14-12)5-4-15-6-8-18-9-7-15/h17H,4-10H2,1-3H3,(H,14,19)", "smiles": "CC1(C)CC(C)(O)N(CCN2CCOCC2)C(=S)N1"}, {"compound_id": 3450445, "pref_name": "2-((4-FLUOROPHENOXY)METHYL)-6,7-DIMETHOXY-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "KQKSSEQCCKVXBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14FNO5/c1-21-14-7-12-13(8-15(14)22-2)19-16(24-17(12)20)9-23-11-5-3-10(18)4-6-11/h3-8H,9H2,1-2H3", "smiles": "COc1cc2N=C(COc3ccc(F)cc3)OC(=O)c2cc1OC"}, {"compound_id": 3223714, "pref_name": "DISODIUM 4-HYDROXY-3-[(6-SULPHONATO-2-NAPHTHYL)AZO]NAPHTHALENESULPHONATE", "inchikey": "GDNRQFMCDFPCJA-UHFFFAOYSA-L", "inchi": "InChI=1/C20H14N2O7S2.2Na/c23-20-17-4-2-1-3-16(17)19(31(27,28)29)11-18(20)22-21-14-7-5-13-10-15(30(24,25)26)8-6-12(13)9-14;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C2C=C(N=NC=3C=C(C=4C=CC=CC4C3O)S(=O)(=O)[O-])C=CC2=C1"}, {"compound_id": 3437119, "pref_name": "2-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "NJSDLDGTVVGXGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N6O3S/c1-26-13-8-6-12(7-9-13)19-16(25)11-28-18-22-21-17(27-18)10-24-15-5-3-2-4-14(15)20-23-24/h2-9H,10-11H2,1H3,(H,19,25)", "smiles": "COc1ccc(NC(=O)CSc2oc(Cn3nnc4ccccc34)nn2)cc1"}, {"compound_id": 3444803, "pref_name": "2-METHOXY-5-(((3-PHENYLPROPYL)(PYRIDIN-3-YL)AMINO)METHYL)PHENOL", "inchikey": "JMUOIMHRYJBUTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O2/c1-26-22-12-11-19(15-21(22)25)17-24(20-10-5-13-23-16-20)14-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-13,15-16,25H,6,9,14,17H2,1H3", "smiles": "COc1ccc(CN(CCCc2ccccc2)c3cccnc3)cc1O"}, {"compound_id": 3253669, "pref_name": "N-(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)STEARAMIDE", "inchikey": "BJYOZDZOZKVTAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H54N2O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(30)28-24-22-26(2,3)29-27(4,5)23-24/h24,29H,6-23H2,1-5H3,(H,28,30)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC1CC(C)(C)NC(C)(C)C1"}, {"compound_id": 3446872, "pref_name": "4-PHENYL-3 PROPYLSULFONYL-4H-1,2,4-TRIAZOLE", "inchikey": "YDLFJDDBMZYLGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O2S/c1-2-8-17(15,16)11-13-12-9-14(11)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3", "smiles": "CCCS(=O)(=O)c1nncn1c2ccccc2"}, {"compound_id": 3455592, "pref_name": "1-ISOPROPYL-5-[3-(3-METHOXYBENZYLOXY)PHENYR]IMIDAZOLE", "inchikey": "CBJRMSOJSSKHOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O2/c1-15(2)22-14-21-12-20(22)17-7-5-9-19(11-17)24-13-16-6-4-8-18(10-16)23-3/h4-12,14-15H,13H2,1-3H3", "smiles": "COc1cccc(COc2cccc(c2)c3cncn3C(C)C)c1"}, {"compound_id": 3232143, "pref_name": "4-PYRIDINEETHANESULFONIC ACID", "inchikey": "RGIIAYDCZSXHGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3S/c9-12(10,11)6-3-7-1-4-8-5-2-7/h1-2,4-5H,3,6H2,(H,9,10,11)", "smiles": "OS(=O)(=O)CCc1ccncc1"}, {"compound_id": 3257864, "pref_name": "DISODIUM 2-[[1-(2-CHLORO-5-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "MIHOYZILGVCGCK-UHFFFAOYSA-L", "inchi": "InChI=1/C20H15ClN4O7S2.2Na/c1-11-18(20(26)25(24-11)17-10-13(33(27,28)29)7-8-15(17)21)23-22-16-9-6-12-4-2-3-5-14(12)19(16)34(30,31)32;;/h2-10,18H,1H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC=2C=CC=3C=CC=CC3C2S(=O)(=O)[O-])C4=CC(=CC=C4Cl)S(=O)(=O)[O-]"}, {"compound_id": 3205871, "pref_name": "3,3,6-TRIMETHYLHEPTA-1,5-DIEN-4-OL", "inchikey": "WPPVSYVQAKQNJK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3", "smiles": "OC(C=C(C)C)C(C=C)(C)C"}, {"compound_id": 3437947, "pref_name": "6-FLUORO-3-(4-(TRIFLUOROMETHYL)BENZYL)-2-(4-(TRIFLUOROMETHYL)PHENYL)-4H-CHROMEN-4-ONE", "inchikey": "MXIVMEPGXXLQJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H13F7O2/c25-17-9-10-20-18(12-17)21(32)19(11-13-1-5-15(6-2-13)23(26,27)28)22(33-20)14-3-7-16(8-4-14)24(29,30)31/h1-10,12H,11H2", "smiles": "Fc1ccc2OC(=C(Cc3ccc(cc3)C(F)(F)F)C(=O)c2c1)c4ccc(cc4)C(F)(F)F"}, {"compound_id": 3443815, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(2-METHOXYPHENYL)AMIDE", "inchikey": "LSNSUGRHDIJVLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClN3O4/c1-30-18-7-3-2-6-17(18)25-22(29)15-12-26(9-10-27)20-13-5-4-8-24-19(13)16(23)11-14(20)21(15)28/h2-8,11-12,27H,9-10H2,1H3,(H,25,29)", "smiles": "COc1ccccc1NC(=O)C2=CN(CCO)c3c(cc(Cl)c4ncccc34)C2=O"}, {"compound_id": 3249046, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[[5-(AMINOCARBONYL)-2-METHYLPHENYL]AZO]-3-HYDROXY-N-(4-METHOXY-2-METHYLPHENYL)-", "inchikey": "PRULGZSPPPDLDT-UHFFFAOYSA-N", "inchi": "InChI=1/C27H24N4O4/c1-15-8-9-18(26(28)33)14-23(15)30-31-24-20-7-5-4-6-17(20)13-21(25(24)32)27(34)29-22-11-10-19(35-3)12-16(22)2/h4-14,32H,1-3H3,(H2,28,33)(H,29,34)", "smiles": "O=C(N)C1=CC=C(C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C(OC)C=C4C)=C1)C"}, {"compound_id": 3443491, "pref_name": "GLYCOZOLINE", "inchikey": "GQGQTPKMCGBOKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-9-3-5-13-11(7-9)12-8-10(16-2)4-6-14(12)15-13/h3-8,15H,1-2H3", "smiles": "COc1ccc2[nH]c3ccc(C)cc3c2c1"}, {"compound_id": 3199380, "pref_name": "23-(4-NONYLPHENOXY)-3,6,9,12,15,18,21-HEPTAOXATRICOSAN-1-YL HYDROGEN SULFATE", "inchikey": "AJMIMOSFEVIRIA-UHFFFAOYSA-N", "inchi": "InChI=1/C31H56O12S/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)42-28-26-40-24-22-38-20-18-36-16-14-35-15-17-37-19-21-39-23-25-41-27-29-43-44(32,33)34/h10-13H,2-9,14-29H2,1H3,(H,32,33,34)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOC1=CC=C(C=C1)CCCCCCCCC"}, {"compound_id": 3244023, "pref_name": "TERT-BUTYL 3-PHENYL-L-ALANINATE HYDROCHLORIDE", "inchikey": "FDMCEXDXULPJPG-MERQFXBCSA-N", "inchi": "InChI=1/C13H19NO2.ClH/c1-13(2,3)16-12(15)11(14)9-10-7-5-4-6-8-10;/h4-8,11H,9,14H2,1-3H3;1H", "smiles": "Cl.O=C(OC(C)(C)C)C(N)CC=1C=CC=CC1"}, {"compound_id": 3456452, "pref_name": "6-BUTOXY-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-METHYL-7-NITRO-2,3-DIHYDRO-1H-PYRROLO[1,2-A]IMIDAZOLE", "inchikey": "JXCDUQNDNWBZQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClN4O3/c1-3-4-9-25-16-12(2)21-8-7-20(17(21)15(16)22(23)24)11-13-5-6-14(18)19-10-13/h5-6,10H,3-4,7-9,11H2,1-2H3", "smiles": "CCCCOc1c(C)n2CCN(Cc3ccc(Cl)nc3)c2c1[N+](=O)[O-]"}, {"compound_id": 3448113, "pref_name": "2-(2,6-DIETHYL-4-METHYLPHENYL)TETRAHYDRO-1H-PYRAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DIONE", "inchikey": "JBULVAWANMIRST-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O2/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-8-6-7-9-20(19)18(16)22/h10-11,16H,4-9H2,1-3H3", "smiles": "CCc1cc(C)cc(CC)c1C2C(=O)N3CCCCN3C2=O"}, {"compound_id": 3238607, "pref_name": "ELYMOCLAVINE", "inchikey": "DAVNRFCJMIONPO-UKRRQHHQSA-N", "inchi": "InChI=1/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3", "smiles": "OCC=3CN(C)[C@@H]4Cc1cnc2cccc(c12)[C@H]4C=3"}, {"compound_id": 3442401, "pref_name": "4-ALLYL-6-(7-ALLYL-4-OXO-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-7-FLUORO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "YCMLMPPKHTZPHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN6O3/c1-3-5-23-14-8-13(12(19)7-15(14)28-10-16(23)26)25-18(27)11-9-20-24(6-4-2)17(11)21-22-25/h3-4,7-9H,1-2,5-6,10H2", "smiles": "Fc1cc2OCC(=O)N(CC=C)c2cc1N3N=Nc4c(cnn4CC=C)C3=O"}, {"compound_id": 3233935, "pref_name": "NOLOMIROLE", "inchikey": "OMMYLOLVPCCZQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO4/c1-11(2)18(21)23-16-9-6-13-10-14(20-5)7-8-15(13)17(16)24-19(22)12(3)4/h6,9,11-12,14,20H,7-8,10H2,1-5H3", "smiles": "CNC1CCc2c(C1)ccc(OC(=O)C(C)C)c2OC(=O)C(C)C"}, {"compound_id": 3256252, "pref_name": "DIBUTYL(2-ETHOXY-2-OXOETHYL)PHENETHYLAMMONIUM CHLORIDE", "inchikey": "TYUGRSBROZQKDG-UHFFFAOYSA-M", "inchi": "InChI=1/C20H34NO2.ClH/c1-4-7-15-21(16-8-5-2,18-20(22)23-6-3)17-14-19-12-10-9-11-13-19;/h9-13H,4-8,14-18H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC)C[N+](CCC=1C=CC=CC1)(CCCC)CCCC"}, {"compound_id": 3242633, "pref_name": "TRIPHENYLMETHANE", "inchikey": "AAAQKTZKLRYKHR-UHFFFAOYSA-N", "inchi": "InChI=1/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3201235, "pref_name": "4-(METHYL((PERFLUOROOCTYL)SULFONYL)AMINO)BUTYL 2-PROPENOATE", "inchikey": "XEVYGIAXCSAAOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F17NO4S/c1-3-8(35)38-7-5-4-6-34(2)39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h3H,1,4-7H2,2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCOC(=O)C=C"}, {"compound_id": 3438860, "pref_name": "3-(2-(6-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)PHENYL)-2-(3-NITROPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "AACWTPKWGXBZNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N4O3S/c1-14-9-10-18-19(11-14)25-22(24-18)17-7-2-3-8-20(17)26-21(28)13-31-23(26)15-5-4-6-16(12-15)27(29)30/h2-12,23H,13H2,1H3,(H,24,25)", "smiles": "Cc1ccc2nc([nH]c2c1)c3ccccc3N4C(SCC4=O)c5cccc(c5)[N+](=O)[O-]"}, {"compound_id": 3447304, "pref_name": "DUMSIN", "inchikey": "HOLPFNXDZFODER-BWWFDNJFSA-N", "inchi": "InChI=1S/C35H46O11/c1-17(2)13-26(39)44-24-15-22-30(5,6)46-35(40)23(38)9-11-33(22,35)28-27(42-18(3)36)29(43-19(4)37)31(7)21(20-10-12-41-16-20)14-25-34(31,45-25)32(24,28)8/h10,12,16-17,21-22,24-25,27-29,40H,9,11,13-15H2,1-8H3/t21-,22+,24-,25+,27-,28+,29+,31+,32+,33-,34+,35-/m1/s1", "smiles": "CC(C)CC(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@]3(O)C(=O)CC[C@]23[C@H]4[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]5(C)[C@H](C[C@@H]6O[C@]56[C@@]14C)c7cocc7"}, {"compound_id": 3234908, "pref_name": "N-ETHYL-N,N-DIMETHYL-N-DODECYLAMMONIUM BROMIDE", "inchikey": "FFGSPQDSOUPWGY-UHFFFAOYSA-M", "inchi": "InChI=1/C16H36N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17(3,4)6-2;/h5-16H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].CCCCCCCCCCCC[N+](C)(C)CC"}, {"compound_id": 3201574, "pref_name": "3-(CARBOXYMETHYL(PERFLUOROHEXYLSULFONYL)AMINO)-N,N,N-TRIMETHYLPROPANAMINIUM", "inchikey": "PHLQZHXBMDKUNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17F13N2O4S/c1-29(2,3)6-4-5-28(7-8(30)31)34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h4-7H2,1-3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC[N+](C)(C)C)C([O-])=O"}, {"compound_id": 3445245, "pref_name": "4-METHOXYBENZOIC ACID 3,3-DIETHYL-4,5-DIHYDRO-2-OXOFURAN-5-YLETHYL ESTER", "inchikey": "SLGUWQITKWZGSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O5/c1-4-18(5-2)12-15(23-17(18)20)10-11-22-16(19)13-6-8-14(21-3)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3", "smiles": "CCC1(CC)CC(CCOC(=O)c2ccc(OC)cc2)OC1=O"}, {"compound_id": 3446000, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID(4-NITRO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "ZHYURVQCDFHBDT-UDWIEESQSA-N", "inchi": "InChI=1S/C19H15N3O4/c23-19(21-20-12-14-8-10-16(11-9-14)22(24)25)13-26-18-7-3-5-15-4-1-2-6-17(15)18/h1-12H,13H2,(H,21,23)/b20-12+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\NC(=O)COc2cccc3ccccc23)cc1"}, {"compound_id": 3203953, "pref_name": "FLUMETSULAM", "inchikey": "RXCPQSJAVKGONC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3", "smiles": "Cc1ccn2nc(nc2n1)S(=O)(=O)Nc1c(F)cccc1F"}, {"compound_id": 3212121, "pref_name": "5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)ACETYL]PHENYL}-1-METHYL-3-PROPYL-1,4-DIHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE", "inchikey": "BEAXWKCHSPVXQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32)", "smiles": "CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CN1CCN(CC1)C)C"}, {"compound_id": 3438765, "pref_name": "ETHYL METHYL 4-(3-METHOXY-4-{2-[(4-METHYLPIPERAZIN-1-YL)OXY]-2-OXOETHOXY}PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "RBHHQNYFGCDLLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H35N3O7/c1-7-35-26(32)23-17(3)27-16(2)22(25(31)34-6)24(23)18-8-9-19(20(14-18)33-5)36-15-21(30)29-12-10-28(4)11-13-29/h8-9,14,24,27H,7,10-13,15H2,1-6H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCN(C)CC3)c(OC)c2)C(=O)OC)C"}, {"compound_id": 3214962, "pref_name": "4-NITRODIPHENYL THIOETHER", "inchikey": "RJCBYBQJVXVVKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H", "smiles": "[O-][N+](=O)c1ccc(Sc2ccccc2)cc1"}, {"compound_id": 3233884, "pref_name": "2-BUTANAMINE, N-ETHYL-3-METHYL-", "inchikey": "FQBQBRBAJDVVOH-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H17N/c1-5-8-7(4)6(2)3/h6-8H,5H2,1-4H3/t7-/m1/s1", "smiles": "CCNC(C)C(C)C"}, {"compound_id": 3223423, "pref_name": "ETOPERIDONE", "inchikey": "IZBNNCFOBMGTQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3", "smiles": "Cl.O=C1N(N=C(N1CC)CC)CCCN2CCN(C=3C=CC=C(Cl)C3)CC2"}, {"compound_id": 2128671, "pref_name": "VINDESINE", "inchikey": "HHJUWIANJFBDHT-ZVTSDNJWSA-N", "inchi": "InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34-,35+,36+,39-,40+,41+,42-,43-/m0/s1", "smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1"}, {"compound_id": 3205826, "pref_name": "ETHYL 2,3-DIBROMOPROPIONATE", "inchikey": "OENICUBCLXKLJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8Br2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3H2,1H3", "smiles": "O=C(OCC)C(Br)CBr"}, {"compound_id": 3437943, "pref_name": "(Z)-6-HYDROXY-3-(4-HYDROXY-3-METHOXYBENZYLIDENE)-2-(4-HYDROXY-3-METHOXYPHENYL)CHROMAN-4-ONE", "inchikey": "QTCKUTVUARQVFC-RQZCQDPDSA-N", "inchi": "InChI=1S/C24H20O7/c1-29-21-10-13(3-6-18(21)26)9-17-23(28)16-12-15(25)5-8-20(16)31-24(17)14-4-7-19(27)22(11-14)30-2/h3-12,24-27H,1-2H3/b17-9+", "smiles": "COc1cc(\\C=C/2\\C(Oc3ccc(O)cc3C2=O)c4ccc(O)c(OC)c4)ccc1O"}, {"compound_id": 3255432, "pref_name": "BENZAMIDE, 4-(1,1-DIMETHYLETHYL)-N,N-BIS(2-HYDROXYETHYL)-", "inchikey": "MOXXEYNPPNSCTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO3/c1-15(2,3)13-6-4-12(5-7-13)14(19)16(8-10-17)9-11-18/h4-7,17-18H,8-11H2,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)N(CCO)CCO"}, {"compound_id": 3439445, "pref_name": "1-(2, 4-DINITROPHENYL)-3-METHYL-1H-PYRAZOL-5(4H)-ONE", "inchikey": "OTABPJFJMIHGIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N4O5/c1-6-4-10(15)12(11-6)8-3-2-7(13(16)17)5-9(8)14(18)19/h2-3,5H,4H2,1H3", "smiles": "CC1=NN(C(=O)C1)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3227787, "pref_name": "AMINES, TALLOW, 6+6 EO (R=H)", "inchikey": "CQTMPYPQULHFPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51NO12/c26-3-7-30-11-15-34-19-23-36-21-17-32-13-9-28-5-1-25-2-6-29-10-14-33-18-22-37-24-20-35-16-12-31-8-4-27/h25-27H,1-24H2", "smiles": "OCCOCCOCCOCCOCCOCCNCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3247118, "pref_name": "2-CYCLOPENTEN-1-ONE, 3-BROMO-2-HYDROXY-4,4,5,5-TETRAMETHYL-", "inchikey": "ZAUGLWIVUJBQBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13BrO2/c1-8(2)6(10)5(11)7(12)9(8,3)4/h11H,1-4H3", "smiles": "CC1(C)C(=C(O)C(=O)C1(C)C)Br"}, {"compound_id": 3429021, "pref_name": "(3-(4-AMINO-5-PHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)PHENYL)METHANOL ", "inchikey": "YHRRFPHKXXYHDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O/c20-18-17-16(14-6-2-1-3-7-14)10-23(19(17)22-12-21-18)15-8-4-5-13(9-15)11-24/h1-10,12,24H,11H2,(H2,20,21,22)", "smiles": "Nc1ncnc2c1c(cn2c3cccc(CO)c3)c4ccccc4"}, {"compound_id": 3259998, "pref_name": "METHYL 2-CYANO-3-HYDROXYACRYLATE", "inchikey": "ZENGSDRPRGWNLF-ARJAWSKDSA-N", "inchi": "InChI=1/C5H5NO3/c1-9-5(8)4(2-6)3-7/h3,7H,1H3", "smiles": "N#CC(=CO)C(=O)OC"}, {"compound_id": 3230137, "pref_name": "1,1'-METHYLENEBIS(3-METHYLPIPERIDINE)", "inchikey": "KLFHRQOZJWCFOI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26N2/c1-12-5-3-7-14(9-12)11-15-8-4-6-13(2)10-15/h12-13H,3-11H2,1-2H3", "smiles": "N1(CN2CCCC(C)C2)CCCC(C)C1"}, {"compound_id": 3430663, "pref_name": "7-(2-(METHOXYIMINO)-2-(4-METHOXYPHENYL)ETHOXY)-3-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "ZDDOZZKPCJJELX-RWEWTDSWSA-N", "inchi": "InChI=1S/C25H21NO5/c1-28-19-10-8-18(9-11-19)23(26-29-2)16-30-20-12-13-21-24(14-20)31-15-22(25(21)27)17-6-4-3-5-7-17/h3-15H,16H2,1-2H3/b26-23-", "smiles": "CO\\N=C(\\COc1ccc2C(=O)C(=COc2c1)c3ccccc3)/c4ccc(OC)cc4"}, {"compound_id": 3195374, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 7 EO", "inchikey": "GKMIHLJPMMYHNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-33-20-22-35-24-26-37-28-30-39-31-29-38-27-25-36-23-21-34-19-17-32/h32H,2-31H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3237880, "pref_name": "METHYL PROP-1-ENYL SULFIDE", "inchikey": "YJOGCMRDEUBRJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8S/c1-3-4-5-2/h3-4H,1-2H3", "smiles": "CC=CSC"}, {"compound_id": 3437987, "pref_name": "2-(5-CHLORO-3-METHYL-1-PHENYLPYRAZOL-4-YL)METHYLENE-1,4-BENZOTHIAZINE-3-ONE", "inchikey": "KDRGMTUKKDFDDG-BOPFTXTBSA-N", "inchi": "InChI=1S/C19H14ClN3OS/c1-12-14(18(20)23(22-12)13-7-3-2-4-8-13)11-17-19(24)21-15-9-5-6-10-16(15)25-17/h2-11H,1H3,(H,21,24)/b17-11-", "smiles": "Cc1nn(c(Cl)c1\\C=C\\2/Sc3ccccc3NC2=O)c4ccccc4"}, {"compound_id": 3193087, "pref_name": "ACETAMIDE, N-[2-[(3-CHLORO-4-NITROPHENYL)AZO]-5-[[2-(2,5-DIOXO-1-PYRROLIDINYL)ETHYL]ETHYLAMINO]PHENYL]-", "inchikey": "VNAXPGFEMFHYOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN6O5/c1-3-27(10-11-28-21(31)8-9-22(28)32)16-5-6-18(19(13-16)24-14(2)30)26-25-15-4-7-20(29(33)34)17(23)12-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,24,30)/b26-25-", "smiles": "CCN(CCN1C(=O)CCC1=O)c1cc(NC(=O)C)c(cc1)N=Nc1cc(Cl)c(cc1)[N+](=O)[O-]"}, {"compound_id": 3426900, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-15-{[(2R,3S)-3-(FURAN-3-YL)-2-HYDROXY-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "XHNGVWKKFMXJRK-MHHARFCSSA-N", "inchi": "InChI=1S/C45H49NO15/c1-23-29(59-41(54)34(50)33(28-17-18-56-21-28)46-39(52)26-13-9-7-10-14-26)20-45(55)38(60-40(53)27-15-11-8-12-16-27)36-43(6,30(49)19-31-44(36,22-57-31)61-25(3)48)37(51)35(58-24(2)47)32(23)42(45,4)5/h7-18,21,29-31,33-36,38,49-50,55H,19-20,22H2,1-6H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7cocc7)C(=C1C5(C)C)C"}, {"compound_id": 3428189, "pref_name": "N-(4-(3-CHLORO-4-FLUOROPHENYLAMINO)-3-CYANO-7-METHOXYQUINOLIN-6-YL)-4-MORPHOLINOPENT-2-ENAMIDE ", "inchikey": "WOFIZAYJDLKJBI-ZZXKWVIFSA-N", "inchi": "InChI=1S/C26H25ClFN5O3/c1-16(33-7-9-36-10-8-33)3-6-25(34)32-23-12-19-22(13-24(23)35-2)30-15-17(14-29)26(19)31-18-4-5-21(28)20(27)11-18/h3-6,11-13,15-16H,7-10H2,1-2H3,(H,30,31)(H,32,34)/b6-3+", "smiles": "COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\\C=C\\C(C)N4CCOCC4"}, {"compound_id": 3460980, "pref_name": "3-[3-(4-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]-PROPIONIC ACID ", "inchikey": "QVBPNNMACQAWFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N3O5/c15-10(16)6-5-9-12-11(13-19-9)7-1-3-8(4-2-7)14(17)18/h1-4H,5-6H2,(H,15,16)", "smiles": "OC(=O)CCc1onc(n1)c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3217342, "pref_name": "2,6-DIMETHYLSTYRENE", "inchikey": "OWRKXOZFTROHSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-4-10-8(2)6-5-7-9(10)3/h4-7H,1H2,2-3H3", "smiles": "Cc1cccc(C)c1C=C"}, {"compound_id": 3448576, "pref_name": "6-METHYL-2-OXO-2H-PYRAN-4-YL 3-(4-ISOPROPYLPHENYL)ACRYLATE", "inchikey": "LFWUUHCFJQJXJT-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H18O4/c1-12(2)15-7-4-14(5-8-15)6-9-17(19)22-16-10-13(3)21-18(20)11-16/h4-12H,1-3H3/b9-6+", "smiles": "CC(C)c1ccc(\\C=C\\C(=O)OC2=CC(=O)OC(=C2)C)cc1"}, {"compound_id": 3247741, "pref_name": "MECOPROP-ISOOCTYL", "inchikey": "QSERAAUJOZXWGA-UHFFFAOYNA-N", "inchi": "InChI=1S/C18H27ClO3/c1-5-6-7-8-9-14(3)21-18(20)15(4)22-17-11-10-16(19)12-13(17)2/h10-12,14-15H,5-9H2,1-4H3/t14-,15+/m0/s1", "smiles": "CCCCCCC(C)OC(=O)C(C)Oc1c(C)cc(Cl)cc1"}, {"compound_id": 3204837, "pref_name": "2-(DIETHYLAMINO)ETHYL LAURATE", "inchikey": "UNWMSJSGBWRHNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO2/c1-4-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19(5-2)6-3/h4-17H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)OCCN(CC)CC"}, {"compound_id": 3460074, "pref_name": "2-AMINO-5'-BROMO-1'-METHYL-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-3-CARBONITRILE", "inchikey": "ZCGVLWZRTGJGCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrN3O3/c1-22-12-6-5-9(19)7-10(12)18(17(22)24)11(8-20)16(21)25-14-4-2-3-13(23)15(14)18/h5-7H,2-4,21H2,1H3", "smiles": "CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CCC3)C#N)c4cc(Br)ccc14"}, {"compound_id": 3222337, "pref_name": "5-BROMO-7-AZAINDOLE", "inchikey": "LPTVWZSQAIDCEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrN2/c8-6-3-5-1-2-9-7(5)10-4-6/h1-4H,(H,9,10)", "smiles": "Brc1cnc2[nH]ccc2c1"}, {"compound_id": 3440767, "pref_name": "(Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-1-(4-METHOXYL)BENZYL-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDINE", "inchikey": "SULXWZUYIYAMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26ClN5O3/c1-4-26(13-17-7-10-20(22)23-11-17)21-19(27(28)29)14-25(15-24(21)2)12-16-5-8-18(30-3)9-6-16/h5-11H,4,12-15H2,1-3H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(Cc3ccc(OC)cc3)CN2C)[N+](=O)[O-]"}, {"compound_id": 3437052, "pref_name": "7H-3-PHENYL-6-PHENYL-7-ISO-PROPOXY-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "BWDXPLJDQZGNMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4OS/c1-13(2)24-18-16(14-9-5-3-6-10-14)22-23-17(20-21-19(23)25-18)15-11-7-4-8-12-15/h3-13,18H,1-2H3", "smiles": "CC(C)OC1Sc2nnc(c3ccccc3)n2N=C1c4ccccc4"}, {"compound_id": 3253207, "pref_name": "(R)-1,5-DIMETHYL-1-VINYLHEX-4-ENYL ISOBUTYRATE", "inchikey": "JZIARAQCPRDGAC-AWEZNQCLSA-N", "inchi": "InChI=1/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3", "smiles": "CC(C)C(=O)O[C@](C)(CCC=C(C)C)C=C"}, {"compound_id": 3252822, "pref_name": "1-NAPHTHALENECARBOXYLIC ACID", "inchikey": "LNETULKMXZVUST-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)", "smiles": "OC(=O)c1cccc2ccccc12"}, {"compound_id": 3206327, "pref_name": "HEXADECYL HYDROGEN PHTHALATE", "inchikey": "VCLGPSQEYABDHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28-24(27)22-19-16-15-18-21(22)23(25)26/h15-16,18-19H,2-14,17,20H2,1H3,(H,25,26)", "smiles": "CCCCCCCCCCCCCCCCOC(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3456590, "pref_name": "N-ACETYLCHITOPENTAOSE", "inchikey": "BZBKTWJIYTYFBH-YSJWDAEMSA-N", "inchi": "InChI=1S/C40H67N5O26/c1-11(51)41-21-28(58)32(17(7-47)63-36(21)62)68-38-23(43-13(3)53)30(60)34(19(9-49)65-38)70-40-25(45-15(5)55)31(61)35(20(10-50)67-40)71-39-24(44-14(4)54)29(59)33(18(8-48)66-39)69-37-22(42-12(2)52)27(57)26(56)16(6-46)64-37/h16-40,46-50,56-62H,6-10H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,55)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36?,37+,38+,39+,40+/m1/s1", "smiles": "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H]4NC(=O)C)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2NC(=O)C)[C@@H]1O"}, {"compound_id": 3443988, "pref_name": "N-(4-METHYL-2-PYRIDYL)-2-[6-(BENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "KQCBUUVGXUQFCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N3O3S/c1-14-9-10-23-19(11-14)24-20(26)13-25-17-8-7-16(12-18(17)29-22(25)28)21(27)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,23,24,26)", "smiles": "Cc1ccnc(NC(=O)CN2C(=O)Sc3cc(ccc23)C(=O)c4ccccc4)c1"}, {"compound_id": 3458474, "pref_name": "(2S)-2-[(2S)-2-({6-HYDROXY-5-OXAHEXACYCLO[5.4.1.0^{2,6}.0^{3,10}.0^{4,8}.0^{9,12}]DODECAN-4-YL}AMINO)-3-METHYLBUTANAMIDO]PROPANOIC ACID", "inchikey": "RPQXWTFRMBIGMW-ANRDXKCCSA-N", "inchi": "InChI=1S/C19H26N2O5/c1-5(2)15(16(22)20-6(3)17(23)24)21-18-11-7-4-8-10-9(7)13(18)14(10)19(25,26-18)12(8)11/h5-15,21,25H,4H2,1-3H3,(H,20,22)(H,23,24)/t6-,7?,8?,9?,10?,11?,12?,13?,14?,15-,18?,19?/m0/s1", "smiles": "CC(C)[C@H](NC12OC3(O)C4C5CC(C6C5C3C16)C24)C(=O)N[C@@H](C)C(=O)O"}, {"compound_id": 3440532, "pref_name": "(E)-METHYL 2-(2-((3-CINNAMOYLPHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "ODXMCPHXOBXURA-OSTGZTDHSA-N", "inchi": "InChI=1S/C27H24O5/c1-30-19-25(27(29)31-2)24-14-7-6-11-22(24)18-32-23-13-8-12-21(17-23)26(28)16-15-20-9-4-3-5-10-20/h3-17,19H,18H2,1-2H3/b16-15+,25-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccccc3"}, {"compound_id": 3260237, "pref_name": "VINYLTRIMETHOXYSILANE", "inchikey": "NKSJNEHGWDZZQF-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O3Si/c1-5-9(6-2,7-3)8-4/h5H,1H2,2-4H3", "smiles": "O(C)[Si](OC)(OC)C=C"}, {"compound_id": 3436895, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3,5-DIMETHYL-4-(2''-CARBOXYPHENYLAZO)PYRAZOLE", "inchikey": "BUOWDGPDIJNRNJ-QURGRASLSA-N", "inchi": "InChI=1S/C18H12ClN5O3S/c1-9-15(22-21-12-5-3-2-4-11(12)17(26)27)16(25)24(23-9)18-20-13-7-6-10(19)8-14(13)28-18/h2-8,25H,1H3,(H,26,27)/b22-21+", "smiles": "Cc1nn(c(O)c1N=Nc2ccccc2C(=O)O)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3440322, "pref_name": "2-IODO-N-PIPERIDINOBENZAMIDE", "inchikey": "SNXFAIPINWPKFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15IN2O/c13-11-7-3-2-6-10(11)12(16)14-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-9H2,(H,14,16)", "smiles": "Ic1ccccc1C(=O)NN2CCCCC2"}, {"compound_id": 3437186, "pref_name": "(2R,3R,4S,5R)-2-(6-(5,6-DIMETHOXY-2,3-DIHYDRO-1H-INDEN-2-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "PILRJYSWCIRUKA-QTQZEZTPSA-N", "inchi": "InChI=1S/C21H25N5O6/c1-30-13-5-10-3-12(4-11(10)6-14(13)31-2)25-19-16-20(23-8-22-19)26(9-24-16)21-18(29)17(28)15(7-27)32-21/h5-6,8-9,12,15,17-18,21,27-29H,3-4,7H2,1-2H3,(H,22,23,25)/t15-,17-,18-,21-/m1/s1", "smiles": "COc1cc2CC(Cc2cc1OC)Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O"}, {"compound_id": 3216031, "pref_name": "2-CHLORO-1-[4-(2-PHENYLETHYL)PHENYL]ETHAN-1-ONE", "inchikey": "CKNPQHZYZCDMFH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15ClO/c17-12-16(18)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11H,6-7,12H2", "smiles": "O=C(C1=CC=C(C=C1)CCC=2C=CC=CC2)CCl"}, {"compound_id": 3218452, "pref_name": "DIOCTYLTIN DI(ACETATE)", "inchikey": "CQQXCSFSYHAZOO-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H17.2C2H4O2.Sn/c2*1-3-5-7-8-6-4-2;2*1-2(3)4;/h2*1,3-8H2,2H3;2*1H3,(H,3,4);/q;;;;+2/p-2/rC16H34Sn.2C2H4O2/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;2*1-2(3)4/h3-16H2,1-2H3;2*1H3,(H,3,4)/q+2;;/p-2", "smiles": "CCCCCCCC[Sn+2]CCCCCCCC.CC(=O)[O-].CC(=O)[O-]"}, {"compound_id": 3430964, "pref_name": "5-(N, N-DIMETHYL)AMILORIDE ", "inchikey": "RXMUPNVSYKGKMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12ClN7O/c1-16(2)6-4(9)13-3(5(10)14-6)7(17)15-8(11)12/h1-2H3,(H2,10,14)(H4,11,12,15,17)", "smiles": "CN(C)c1nc(N)c(nc1Cl)C(=O)N=C(N)N"}, {"compound_id": 2126291, "pref_name": "CLOXACILLIN", "inchikey": "LQOLIRLGBULYKD-JKIFEVAISA-N", "inchi": "InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1", "smiles": "Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O"}, {"compound_id": 3432555, "pref_name": "NAPROPAMIDE", "inchikey": "WXZVAROIGSFCFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)C(C)Oc1cccc2ccccc12"}, {"compound_id": 3245445, "pref_name": "3-CHLORO-1-PROPANOL", "inchikey": "LAMUXTNQCICZQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2", "smiles": "OCCCCl"}, {"compound_id": 3200918, "pref_name": "STEARIC ACID, COBALT SALT", "inchikey": "OPAGYJJCQOCJBW-UHFFFAOYSA-M", "inchi": "InChI=1/C18H36O2.Co/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+2/p-1", "smiles": "[Co+2].CCCCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3253350, "pref_name": "HYDROPRENE", "inchikey": "FYQGBXGJFWXIPP-UEVLXMDPSA-N", "inchi": "InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+", "smiles": "CCOC(=O)C=C(/C)C=CCC(C)CCCC(C)C"}, {"compound_id": 3448405, "pref_name": "S,S'-4-[1-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]-BIS(O-ETHYLTHIOCARBONATE)HYDROGEN OXALATE", "inchikey": "AIFRINUENCJOGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO2S2.C2H2O4/c1-5-11(14)16-8-7-10(9-13(3)4)17-12(15)6-2;3-1(4)2(5)6/h10H,5-9H2,1-4H3;(H,3,4)(H,5,6)", "smiles": "CCC(=O)SCCC(CN(C)C)SC(=O)CC.OC(=O)C(=O)O"}, {"compound_id": 3444034, "pref_name": "(E)-N-(2-HYDROXY-2-PHENYLETHYL)-3-(4-NITROPHENYL)ACRYLAMIDE", "inchikey": "XGXOTDIMJAEBPL-DHZHZOJOSA-N", "inchi": "InChI=1S/C17H16N2O4/c20-16(14-4-2-1-3-5-14)12-18-17(21)11-8-13-6-9-15(10-7-13)19(22)23/h1-11,16,20H,12H2,(H,18,21)/b11-8+", "smiles": "OC(CNC(=O)\\C=C\\c1ccc(cc1)[N+](=O)[O-])c2ccccc2"}, {"compound_id": 3229934, "pref_name": "2,2'-(1,3,4-THIADIAZOLE-2,5-DIYLBIS(DITHIO))BIS(4-DODECYLPHENOL)", "inchikey": "PMQMHBDOSZSSTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H58N2O2S5/c1-3-5-7-9-11-13-15-17-19-21-23-31-25-27-33(41)35(29-31)44-46-37-39-40-38(43-37)47-45-36-30-32(26-28-34(36)42)24-22-20-18-16-14-12-10-8-6-4-2/h25-30,41-42H,3-24H2,1-2H3", "smiles": "CCCCCCCCCCCCC1=CC(SSC2=NN=C(SSC3=C(O)C=CC(CCCCCCCCCCCC)=C3)S2)=C(O)C=C1"}, {"compound_id": 3432218, "pref_name": "PROTHIOFOS", "inchikey": "FITIWKDOCAUBQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3", "smiles": "CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3452065, "pref_name": "3-(2-AMINO-3-CYANO-7-METHYL-5-OXO-4,5-DIHYDROPYRANO[3,2-C]PYRAN-4-YL)-1H-INDOLE-5-CARBONITRILE", "inchikey": "HFYVLDPRGJVMPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12N4O3/c1-9-4-15-17(19(24)25-9)16(12(7-21)18(22)26-15)13-8-23-14-3-2-10(6-20)5-11(13)14/h2-5,8,16,23H,22H2,1H3", "smiles": "CC1=CC2=C(C(C(=C(N)O2)C#N)c3c[nH]c4ccc(cc34)C#N)C(=O)O1"}, {"compound_id": 3205884, "pref_name": "METHYL 10-UNDECENOATE", "inchikey": "KISVAASFGZJBCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3", "smiles": "COC(=O)CCCCCCCCC=C"}, {"compound_id": 3221799, "pref_name": "2-[N-(1,1-DIHYDROPERFLUOROUNDECYLSULFONYL)-N-METHYLAMINO]ETHYL ACRYLATE", "inchikey": "XGSOKOQKZXARCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F21NO4S/c1-3-7(40)43-5-4-39(2)44(41,42)6-8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h3H,1,4-6H2,2H3", "smiles": "C(N([S](=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C=C"}, {"compound_id": 3445121, "pref_name": "2-(5-TERT-BUTYL-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL2,5-DIFLUOROBENZOATE", "inchikey": "WUNIHSJKFYTQRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F2NO4/c1-21(2,3)12-4-6-14-15(10-12)19(26)24(18(14)25)8-9-28-20(27)16-11-13(22)5-7-17(16)23/h4-7,10-11H,8-9H2,1-3H3", "smiles": "CC(C)(C)c1ccc2C(=O)N(CCOC(=O)c3cc(F)ccc3F)C(=O)c2c1"}, {"compound_id": 3193899, "pref_name": "LOPIRAZEPAM", "inchikey": "JEJOFYTVMFVKQA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)", "smiles": "O=C1NC=2C=CC(Cl)=NC2C(=NC1O)C=3C=CC=CC3Cl"}, {"compound_id": 3459077, "pref_name": "5-[4-(METHYLSULFONYL)BENZYL]-4-{[(PYRIDIN-3-YL)METHYLENE]AMINO}-2,4-DIHYDRO-3H-[1,2,4]-TRIAZOLE-3-THIONE", "inchikey": "QRFNTMOCDIUNLL-WOJGMQOQSA-N", "inchi": "InChI=1S/C16H15N5O2S2/c1-25(22,23)14-6-4-12(5-7-14)9-15-19-20-16(24)21(15)18-11-13-3-2-8-17-10-13/h2-8,10-11H,9H2,1H3,(H,20,24)/b18-11+", "smiles": "CS(=O)(=O)c1ccc(CC2=NNC(=S)N2\\N=C\\c3cccnc3)cc1"}, {"compound_id": 3212725, "pref_name": "1,1'(DODECANE-1,12-DIYL)DIBENZENE", "inchikey": "HPRCVSQCDUCIIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34/c1(3-5-7-11-17-23-19-13-9-14-20-23)2-4-6-8-12-18-24-21-15-10-16-22-24/h9-10,13-16,19-22H,1-8,11-12,17-18H2", "smiles": "C(CCCCCCc1ccccc1)CCCCCc1ccccc1"}, {"compound_id": 3255058, "pref_name": "PYRROLIDIN-3-OL", "inchikey": "JHHZLHWJQPUNKB-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2", "smiles": "OC1CNCC1"}, {"compound_id": 3216723, "pref_name": "5-METHYLCYTOSINE", "inchikey": "LRSASMSXMSNRBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)", "smiles": "CC1=CNC(=O)N=C1N"}, {"compound_id": 3446648, "pref_name": "2,2-DICHLORO-1-PROPYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)CYCLOPROPANECARBOXAMIDE", "inchikey": "YZWQWQQFDKLZPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Cl2F3N3OS/c1-2-3-8(4-9(8,11)12)5(19)16-7-18-17-6(20-7)10(13,14)15/h2-4H2,1H3,(H,16,18,19)", "smiles": "CCCC1(CC1(Cl)Cl)C(=O)Nc2nnc(s2)C(F)(F)F"}, {"compound_id": 3447133, "pref_name": "RS-TRANS-4-CHLORO-N-ISOBUTYL-N-(4-(METHYLSULFONYL)BENZYL)PENT-2-ENAMIDE ", "inchikey": "HZETXLZPTLZRRF-BJMVGYQFSA-N", "inchi": "InChI=1S/C17H24ClNO3S/c1-13(2)11-19(17(20)10-5-14(3)18)12-15-6-8-16(9-7-15)23(4,21)22/h5-10,13-14H,11-12H2,1-4H3/b10-5+", "smiles": "CC(C)CN(Cc1ccc(cc1)S(=O)(=O)C)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3208117, "pref_name": "PROPANE, 1,3-DIBROMO-2,2-DIMETHYL-", "inchikey": "UXAFLFGXSIWWMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10Br2/c1-5(2,3-6)4-7/h3-4H2,1-2H3", "smiles": "CC(C)(CBr)CBr"}, {"compound_id": 3197970, "pref_name": "HIPTAGIN", "inchikey": "LJVCXBYIAUSOIN-PRNPZUBZSA-N", "smiles": "C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O)OC(=O)CC[N+](=O)[O-]"}, {"compound_id": 3430879, "pref_name": "NECA", "inchikey": "JADDQZYHOWSFJD-FLNNQWSLSA-N", "inchi": "InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1", "smiles": "CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23"}, {"compound_id": 3438209, "pref_name": "2-{[(1-PHENYL-3-(THIOPHEN-2-YL)-1H-PYRAZOL-4-YL)METHYLENE]HYDRAZONO}THIAZOLIDIN-4-ONE", "inchikey": "OEXQKXMVMRXWAZ-NVMNQCDNSA-N", "inchi": "InChI=1S/C17H13N5OS2/c23-15-11-25-17(19-15)20-18-9-12-10-22(13-5-2-1-3-6-13)21-16(12)14-7-4-8-24-14/h1-10H,11H2,(H,19,20,23)/b18-9-", "smiles": "O=C1CS\\C(=N/N=C\\c2cn(nc2c3cccs3)c4ccccc4)\\N1"}, {"compound_id": 2127198, "pref_name": "LIAROZOLE", "inchikey": "UGFHIPBXIWJXNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)", "smiles": "Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1"}, {"compound_id": 3449377, "pref_name": "1-CYANOALLYL PIVALATE", "inchikey": "AXPLNBQLPDERGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-5-7(6-10)12-8(11)9(2,3)4/h5,7H,1H2,2-4H3", "smiles": "CC(C)(C)C(=O)OC(C=C)C#N"}, {"compound_id": 3234877, "pref_name": "DIETHYL-BETA,GAMMA-EPOXYPROPYLPHOSPHONATE", "inchikey": "FUKXIMRHLZJUCG-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H15O4P/c1-3-10-12(8,11-4-2)6-7-5-9-7/h7H,3-6H2,1-2H3/t7-/m0/s1", "smiles": "CCOP(=O)(CC1CO1)OCC"}, {"compound_id": 3195458, "pref_name": "BENZENEMETHANAMINIUM, N-[4-[[4-(DIETHYLAMINO)PHENYL][4-[ETHYL[(3-SULFOPHENYL)METHYL]AMINO]PHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]-N-ETHYL-3-SULFO-, INNER SALT, SODIUM SALT", "inchikey": "FJBHGWADYLMEJG-UHFFFAOYSA-M", "inchi": "InChI=1S/C41H47N3O6S2/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51(45,46)47)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(48,49)50/h9-28,41H,5-8,29-30H2,1-4H3,(H,45,46,47)(H,48,49,50)", "smiles": "[Na+].CCN(CC)c1ccc(cc1)[C+](c1ccc(cc1)N(CC)Cc1cc(ccc1)S(=O)(=O)[O-])c1ccc(cc1)N(CC)Cc1cc(ccc1)S(=O)(=O)[O-]"}, {"compound_id": 3248092, "pref_name": "(1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ETHYL-4,6,19-TRIMETHOXY-16-METHYL-9,11-DIOXA-14-AZAHEPTACYCLO[10.7.2.12,5.01,13.03,8.08,12.016,20]DOCOSANE-2,21-DIOL", "inchikey": "GLMFFCVWRKKBJB-ZVAWHEGMSA-N", "inchi": "InChI=1S/C25H39NO7/c1-6-26-11-21(2)8-7-15(30-4)24-18(21)19(27)25(20(24)26)23(32-12-33-25)10-14(29-3)13-9-22(24,28)17(23)16(13)31-5/h13-20,27-28H,6-12H2,1-5H3/t13-,14+,15+,16+,17+,18-,19+,20+,21+,22+,23-,24-,25-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)O)OC)C"}, {"compound_id": 2123726, "pref_name": "DIPYRIDAMOLE", "inchikey": "IZEKFCXSFNUWAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2", "smiles": "OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1"}, {"compound_id": 3446919, "pref_name": "1-METHYL-N-(4-(METHYLSULFONYL)PHENYL)-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "PVCFILLZACVZIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3O4S/c1-26-11-17(18(27)24-15-6-8-16(9-7-15)31(2,28)29)19(25-26)30-12-13-4-3-5-14(10-13)20(21,22)23/h3-11H,12H2,1-2H3,(H,24,27)", "smiles": "Cn1cc(C(=O)Nc2ccc(cc2)S(=O)(=O)C)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3195222, "pref_name": "BIS(PENTABROMOPHENYL) CARBONATE", "inchikey": "GLMRCTIBJCEHLX-UHFFFAOYSA-N", "inchi": "InChI=1/C13Br10O3/c14-1-3(16)7(20)11(8(21)4(1)17)25-13(24)26-12-9(22)5(18)2(15)6(19)10(12)23", "smiles": "O=C(OC=1C(Br)=C(Br)C(Br)=C(Br)C1Br)OC=2C(Br)=C(Br)C(Br)=C(Br)C2Br"}, {"compound_id": 3239580, "pref_name": "TETRACOSANE-8,17-DIAMINE", "inchikey": "YQIBIVKPZIOLTN-UHFFFAOYSA-N", "inchi": "InChI=1/C24H52N2/c1-3-5-7-11-15-19-23(25)21-17-13-9-10-14-18-22-24(26)20-16-12-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3", "smiles": "NC(CCCCCCC)CCCCCCCCC(N)CCCCCCC"}, {"compound_id": 3448463, "pref_name": "(Z)-(2-((3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)(4-CHLOROPHENYL)METHANONE O-METHYL OXIME", "inchikey": "DTQNIKIJLDMJDW-USHMODERSA-N", "inchi": "InChI=1S/C21H15Cl2F3N2O2/c1-29-28-19(13-6-8-16(22)9-7-13)17-5-3-2-4-14(17)12-30-20-18(23)10-15(11-27-20)21(24,25)26/h2-11H,12H2,1H3/b28-19-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2COc3ncc(cc3Cl)C(F)(F)F"}, {"compound_id": 3452332, "pref_name": "DIHYDRO-5-((3-(2-OXO-BENZO[G]CHROMENE-3-YL)-1-PHENYL-1H-PYRAZOL-4YL)METHYLENE)THIOXOPYRIMIDINE-4,6(1H,5H)-DIONE", "inchikey": "LQQVVKNSODCJJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H16N4O4S/c32-24-21(25(33)29-27(36)28-24)12-18-14-31(19-8-2-1-3-9-19)30-23(18)20-11-17-10-15-6-4-5-7-16(15)13-22(17)35-26(20)34/h1-14H,(H2,28,29,32,33,36)", "smiles": "O=C1NC(=S)NC(=O)C1=Cc2cn(nc2C3=Cc4cc5ccccc5cc4OC3=O)c6ccccc6"}, {"compound_id": 3438453, "pref_name": "(E)-4-METHOXY-3',5'DIFLUOROCHALCONE", "inchikey": "WQALNVGCFRRXMF-QPJJXVBHSA-N", "inchi": "InChI=1S/C16H12F2O2/c1-20-15-5-2-11(3-6-15)4-7-16(19)12-8-13(17)10-14(18)9-12/h2-10H,1H3/b7-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc(F)cc(F)c2)cc1"}, {"compound_id": 3227851, "pref_name": "3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "WXNPZQIRDCDLJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)", "smiles": "Nc1ncc(cc1Cl)C(F)(F)F"}, {"compound_id": 3259195, "pref_name": "AMMONIUM 1,4-DINONYL SULPHONATOSUCCINATE", "inchikey": "PIKODYZXFHKWFW-UHFFFAOYSA-N", "inchi": "InChI=1/C22H42O7S.H3N/c1-3-5-7-9-11-13-15-17-28-21(23)19-20(30(25,26)27)22(24)29-18-16-14-12-10-8-6-4-2;/h20H,3-19H2,1-2H3,(H,25,26,27);1H3", "smiles": "[NH4+].CCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3239573, "pref_name": "2-NAPHTHALENESULFONIC ACID, 8-AMINO-5-[(4-AMINOPHENYL)AZO]-", "inchikey": "PUFPLSIDSWPRQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O3S/c17-10-1-3-11(4-2-10)19-20-16-8-7-15(18)14-9-12(24(21,22)23)5-6-13(14)16/h1-9H,17-18H2,(H,21,22,23)/b20-19+", "smiles": "Nc1ccc(cc1)N=Nc1ccc(N)c2c1ccc(c2)S(=O)(=O)O"}, {"compound_id": 2127249, "pref_name": "LOXOPROFEN", "inchikey": "YMBXTVYHTMGZDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)", "smiles": "CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1"}, {"compound_id": 3428511, "pref_name": "3-((METHYL(3-(2-OXO-2H-CHROMEN-7-YLOXY)PROPYL)AMINO)METHYL)PHENYL BUTYLCARBAMATE ", "inchikey": "MTHAAFJWKDKWDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N2O5/c1-3-4-13-26-25(29)31-22-8-5-7-19(16-22)18-27(2)14-6-15-30-21-11-9-20-10-12-24(28)32-23(20)17-21/h5,7-12,16-17H,3-4,6,13-15,18H2,1-2H3,(H,26,29)", "smiles": "CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3C=CC(=O)Oc3c2)c1"}, {"compound_id": 3223472, "pref_name": "2-(HYDROXYMETHYL)-1H-BENZIMIDAZOLE", "inchikey": "IAJLTMBBAVVMQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)", "smiles": "OCc1nc2c([nH]1)cccc2"}, {"compound_id": 3210929, "pref_name": "QUINOLINE 1-OXIDE", "inchikey": "GIIWGCBLYNDKBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H", "smiles": "[O-][n+]1cccc2ccccc12"}, {"compound_id": 3199690, "pref_name": "N-(1-OXOBUTYL)-L-METHIONINE", "inchikey": "NZIOTNYOYJRBSN-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H17NO3S/c1-3-4-8(11)10-7(9(12)13)5-6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1", "smiles": "CCCC(=O)N[C@@H](CCSC)C(=O)O"}, {"compound_id": 3253740, "pref_name": "PROPIOPHENONE, 2'-HYDROXY-5'-METHOXY-", "inchikey": "MLDZAGGFWSAWHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-3-9(11)8-6-7(13-2)4-5-10(8)12/h4-6,12H,3H2,1-2H3", "smiles": "CCC(=O)c1cc(OC)ccc1O"}, {"compound_id": 3432743, "pref_name": "4-(2'-HYDROXY-5'-METHOXYPHENYL)-6-(3''-METHOXYPHENYL)-2-AMINOPYRIMIDINE ", "inchikey": "LBLXYWCZPUXWEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O3/c1-23-12-5-3-4-11(8-12)15-10-16(21-18(19)20-15)14-9-13(24-2)6-7-17(14)22/h3-10,22H,1-2H3,(H2,19,20,21)", "smiles": "COc1cccc(c1)c2cc(nc(N)n2)c3cc(OC)ccc3O"}, {"compound_id": 3251580, "pref_name": "RMP 7", "inchikey": "IDXCXSCCZNCXCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)", "smiles": "COc1ccc(CC(CNC(CCCN=C(N)N)C(O)=O)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(Cc3sccc3)NC(=O)CNC(=O)C4CC(O)CN4C(=O)C5CCCN5C(=O)C(N)CCCN=C(N)N)cc1"}, {"compound_id": 3449069, "pref_name": "2-(4-CHLORO-2-NITROBENZOYL)-4-METHYLCYCLOHEXANE-1,3-DIONE", "inchikey": "GLBIUMDUJIGJPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO5/c1-7-2-5-11(17)12(13(7)18)14(19)9-4-3-8(15)6-10(9)16(20)21/h3-4,6-7,12H,2,5H2,1H3", "smiles": "CC1CCC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1=O"}, {"compound_id": 3223165, "pref_name": "DIDODECYL MALEATE", "inchikey": "HEJZJSIRBLOWPD-VHXPQNKSSA-N", "inchi": "InChI=1/C28H52O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)C=C/C(=O)OCCCCCCCCCCCC"}, {"compound_id": 3449544, "pref_name": "4-(2-CHLOROPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "IJFDGARITQKLGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClF2NO/c16-10-5-2-1-4-9(10)13-8-20-15(19-13)14-11(17)6-3-7-12(14)18/h1-7,13H,8H2", "smiles": "Fc1cccc(F)c1C2=NC(CO2)c3ccccc3Cl"}, {"compound_id": 3216720, "pref_name": "HC BROWN 2", "inchikey": "BUOUMBAJPSOWNG-VKYWKXALSA-N", "inchi": "InChI=1S/C28H30N9.ClH/c1-19-17-22(33-32-21-11-8-12-23(18-21)37(2,3)4)13-15-25(19)34-35-26-16-14-24(29)27(30)28(26)36-31-20-9-6-5-7-10-20;/h5-18H,29-30H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].Cc1cc(ccc1N=Nc2ccc(N)c(N)c2N=Nc3ccccc3)N=Nc4cccc(c4)[N+](C)(C)C"}, {"compound_id": 3232164, "pref_name": "4-AMINOBENZYL ALCOHOL", "inchikey": "AXKGIPZJYUNAIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5,8H2", "smiles": "Nc1ccc(CO)cc1"}, {"compound_id": 3251850, "pref_name": "1-(2-METHYLBUTOXY)-1-ISOPENTYLOXYETHANE", "inchikey": "YFTYPUAPXSHDMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O2/c1-6-11(4)9-14-12(5)13-8-7-10(2)3/h10-12H,6-9H2,1-5H3", "smiles": "CCC(C)COC(C)OCCC(C)C"}, {"compound_id": 3436112, "pref_name": "(R)-11-AMINO-3,3-DIMETHYL-12-(PYRIDIN-4-YL)-3,4,5,7,8,9,10,12-OCTAHYDRODIBENZO[B,G][1,8]NAPHTHYRIDIN-1(2H)-ONE", "inchikey": "IJHGVZXPADVHCM-SFHVURJKSA-N", "inchi": "InChI=1S/C23H26N4O/c1-23(2)11-16-19(17(28)12-23)18(13-7-9-25-10-8-13)20-21(24)14-5-3-4-6-15(14)26-22(20)27-16/h7-10,18H,3-6,11-12H2,1-2H3,(H3,24,26,27)/t18-/m0/s1", "smiles": "CC1(C)CC(=O)C2=C(C1)Nc3nc4CCCCc4c(N)c3[C@H]2c5ccncc5"}, {"compound_id": 3196311, "pref_name": "SODIUM 4-HYDROXY-5-[(2-METHOXY-4-NITROPHENYL)AZO]-6-(PHENYLAMINO)NAPHTHALENE-2-SULPHONATE", "inchikey": "MTSYJFXRUHYXME-UHFFFAOYSA-M", "inchi": "InChI=1/C23H18N4O7S.Na/c1-34-21-12-16(27(29)30)8-10-18(21)25-26-23-19(24-15-5-3-2-4-6-15)9-7-14-11-17(35(31,32)33)13-20(28)22(14)23;/h2-13,24,28H,1H3,(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(=CC=C3C=C(C=C(O)C32)S(=O)(=O)[O-])NC=4C=CC=CC4)C(OC)=C1"}, {"compound_id": 3251673, "pref_name": "C14 ALKYL AMINE OXIDE", "inchikey": "ITOAXWJPXVSMCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-15H2,1H3", "smiles": "[O-][NH2+]CCCCCCCCCCCCCC"}, {"compound_id": 3256344, "pref_name": "4-PYRIMIDINAMINE, 2,6-DICHLORO-", "inchikey": "UPVBKNZVOJNQKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3Cl2N3/c5-2-1-3(7)9-4(6)8-2/h1H,(H2,7,8,9)", "smiles": "Nc1cc(Cl)nc(Cl)n1"}, {"compound_id": 3233773, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]BUTYL]-4-[[4-[ETHYL(2-HYDROXYETHYL)AMINO]-2-METHYLPHENYL]IMINO]-1,4-DIHYDRO-1-OXO-", "inchikey": "XGGOANIEEUCIAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H55N3O4/c1-9-41(5,6)30-18-21-38(35(27-30)42(7,8)10-2)49-25-15-14-22-43-40(48)34-28-37(32-16-12-13-17-33(32)39(34)47)44-36-20-19-31(26-29(36)4)45(11-3)23-24-46/h12-13,16-21,26-28,46H,9-11,14-15,22-25H2,1-8H3,(H,43,48)/b44-37-", "smiles": "CCN(CCO)c1cc(C)c(cc1)N=C1C=C(C(=O)NCCCCOc2c(cc(cc2)C(C)(C)CC)C(C)(C)CC)C(=O)c2c1cccc2"}, {"compound_id": 3196681, "pref_name": "LATIFOLINE", "inchikey": "LZKFLVDOCDILCY-DKHLFBOASA-N", "inchi": "InChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/b11-5-/t12-,13-,15+,16?,20+/m0/s1", "smiles": "C/C=C(/C)C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@]3([C@H](C(=O)O[C@H]3C)C)O"}, {"compound_id": 3459074, "pref_name": "3-[(3-METHOXY-BENZYLIDENE)-AMINO]-2-PHENYL-3H-QUINAZOLIN-4-ONE", "inchikey": "YBAANJOXEOVNBW-HZHRSRAPSA-N", "inchi": "InChI=1S/C22H17N3O2/c1-27-18-11-7-8-16(14-18)15-23-25-21(17-9-3-2-4-10-17)24-20-13-6-5-12-19(20)22(25)26/h2-15H,1H3/b23-15+", "smiles": "COc1cccc(\\C=N\\N2C(=O)c3ccccc3N=C2c4ccccc4)c1"}, {"compound_id": 3236356, "pref_name": "5-(4-AMINOPHENYL)-2-AMINE-1N-BENZIMIDAZOL-", "inchikey": "VTIAAWFNZXZEGH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12N4/c14-10-4-1-8(2-5-10)9-3-6-11-12(7-9)17-13(15)16-11/h1-7H,14H2,(H3,15,16,17)", "smiles": "N1=C(N)NC2=CC=C(C=C12)C=3C=CC(N)=CC3"}, {"compound_id": 3460427, "pref_name": "(S,E)-N-ISOBUTYL-7-METHOXYTETRADEC-4-ENAMIDE", "inchikey": "NUYWXRJQVHFSSS-CKDFRHGISA-N", "inchi": "InChI=1S/C19H37NO2/c1-5-6-7-8-10-13-18(22-4)14-11-9-12-15-19(21)20-16-17(2)3/h9,11,17-18H,5-8,10,12-16H2,1-4H3,(H,20,21)/b11-9+/t18-/m0/s1", "smiles": "CCCCCCC[C@@H](C\\C=C\\CCC(=O)NCC(C)C)OC"}, {"compound_id": 3435355, "pref_name": "METHYL 6-(2,3,6,7-TETRAMETHOXYPHENANTHRENE-9-CARBOXAMIDO)HEXANOATE", "inchikey": "DCTLGWKPROVAFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31NO7/c1-30-21-12-16-11-20(26(29)27-10-8-6-7-9-25(28)34-5)19-15-24(33-4)23(32-3)14-18(19)17(16)13-22(21)31-2/h11-15H,6-10H2,1-5H3,(H,27,29)", "smiles": "COC(=O)CCCCCNC(=O)c1cc2cc(OC)c(OC)cc2c3cc(OC)c(OC)cc13"}, {"compound_id": 3225489, "pref_name": "DICHLORO(DIPHENYL)SILANE", "inchikey": "OSXYHAQZDCICNX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10Cl2Si/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "Cl[Si](Cl)(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3223304, "pref_name": "(\u00b1)-(1A,2\u00df,5A)-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-3-ONE", "inchikey": "MQPHVIPKLRXGDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3", "smiles": "CC1C2CC(CC1=O)C2(C)C"}, {"compound_id": 3240289, "pref_name": "4,6-DICHLORO-5-NITROPYRIMIDINE", "inchikey": "HCTISZQLTGAYOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HCl2N3O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H", "smiles": "[O-][N+](=O)c1c(Cl)ncnc1Cl"}, {"compound_id": 3223340, "pref_name": "3-ACETOXY-A,A,A-TRIFLUORO-P-TOLUIC ACID", "inchikey": "XOUWAACWSDIRBF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7F3O4/c1-5(14)17-8-4-6(9(15)16)2-3-7(8)10(11,12)13/h2-4H,1H3,(H,15,16)", "smiles": "O=C(O)C1=CC=C(C(OC(=O)C)=C1)C(F)(F)F"}, {"compound_id": 3435749, "pref_name": "N-(4-CHLOROPHENYL)BENZAMIDE", "inchikey": "PJFPJLMLHHTWDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNO/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h1-9H,(H,15,16)", "smiles": "Clc1ccc(NC(=O)c2ccccc2)cc1"}, {"compound_id": 3458051, "pref_name": "2-(1-((5-(3-CHLORO-4-NITROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHYL)PIPERIDIN-4-YL)2H-BENZO[D][1,2,3]TRIAZOLE", "inchikey": "ZKTJTGSKUGLQLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClN7O3/c21-15-11-13(5-6-18(15)28(29)30)20-23-22-19(31-20)12-26-9-7-14(8-10-26)27-24-16-3-1-2-4-17(16)25-27/h1-6,11,14H,7-10,12H2", "smiles": "[O-][N+](=O)c1ccc(cc1Cl)c2oc(CN3CCC(CC3)n4nc5ccccc5n4)nn2"}, {"compound_id": 3205026, "pref_name": "3-(5-CHLORO-O-TOLYL)-1-TRIAZENE-1-CARBONITRILE", "inchikey": "PXYNLRQWJQPSSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClN4/c1-6-2-3-7(9)4-8(6)12-13-11-5-10/h2-4H,1H3,(H,11,12)", "smiles": "Cc1c(NN=NC#N)cc(Cl)cc1"}, {"compound_id": 3242355, "pref_name": "5-(1-METHYLHEPTYL)-2,4-DINITROPHENYL 2-BUTENOATE", "inchikey": "UNIFEYJRGZNGBP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H24N2O6/c1-4-6-7-8-10-13(3)14-11-17(26-18(21)9-5-2)16(20(24)25)12-15(14)19(22)23/h5,9,11-13H,4,6-8,10H2,1-3H3", "smiles": "O=C(OC=1C=C(C(=CC1[N+](=O)[O-])[N+](=O)[O-])C(C)CCCCCC)C=CC"}, {"compound_id": 3254503, "pref_name": "3-BROMO-P-ANISALDEHYDE", "inchikey": "QMPNFQLVIGPNEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3", "smiles": "COc1ccc(C=O)cc1Br"}, {"compound_id": 3240870, "pref_name": "4-AMINO-6-CHLOROBENZENE-1,3-DI(SULPHONYL CHLORIDE)", "inchikey": "YIZXGHNDQUYDDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl3NO4S2/c7-3-1-4(10)6(16(9,13)14)2-5(3)15(8,11)12/h1-2H,10H2", "smiles": "Nc1c(cc(c(Cl)c1)S(=O)(=O)Cl)S(=O)(=O)Cl"}, {"compound_id": 3232629, "pref_name": "DIMETHYL 3,3'-THIODIPROPIONATE", "inchikey": "MYWWWNVEZBAKHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4S/c1-11-7(9)3-5-13-6-4-8(10)12-2/h3-6H2,1-2H3", "smiles": "COC(=O)CCSCCC(=O)OC"}, {"compound_id": 3225052, "pref_name": "N-HYDROXYMETHYLTETRAHYDROPHTHALIMIDE", "inchikey": "QQHOVRKETYPQHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h11H,1-5H2", "smiles": "OCN1C(=O)C2=C(CCCC2)C1=O"}, {"compound_id": 3459721, "pref_name": "6-AMINO-4-(4-NITROPHENYL)-1-PHENYL-3-(TRIFLUOROMETHYL)-1,4-DIHYDROPYRANO[2,3-C]PYRAZOLE-5-CAROBONITRILE", "inchikey": "IJRMOLUGBKTABG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12F3N5O3/c21-20(22,23)17-16-15(11-6-8-13(9-7-11)28(29)30)14(10-24)18(25)31-19(16)27(26-17)12-4-2-1-3-5-12/h1-9,15H,25H2", "smiles": "NC1=C(C#N)C(c2ccc(cc2)[N+](=O)[O-])c3c(O1)n(nc3C(F)(F)F)c4ccccc4"}, {"compound_id": 2318860, "pref_name": "GINSENOSIDE RD", "inchikey": "RLDVZILFNVRJTL-IWFVLDDISA-N", "inchi": "InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1", "smiles": "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C"}, {"compound_id": 3218896, "pref_name": "BUTYL DIPHENYLPHOSPHINITE", "inchikey": "VMUAFIWZWXGPGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19OP/c1-2-3-14-17-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3", "smiles": "CCCCOP(c1ccccc1)c1ccccc1"}, {"compound_id": 2324099, "pref_name": "TELOTRISTAT ETIPRATE", "inchikey": "XSFPZBUIBYMVEA-CELUQASASA-N", "inchi": "InChI=1S/C27H26ClF3N6O3.C9H9NO3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35);1-5H,6H2,(H,10,13)(H,11,12)/t20-,24+;/m0./s1", "smiles": "CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1.O=C(O)CNC(=O)c1ccccc1"}, {"compound_id": 3449699, "pref_name": "6-O-BENZOYLSWIETENINE", "inchikey": "CHECJGSNOVUVPH-IYWYQCTNSA-N", "inchi": "InChI=1S/C39H44O10/c1-8-21(2)47-36(44)30-25-18-24-26(14-16-38(5)27(24)19-28(40)49-33(38)22-15-17-46-20-22)39(6,32(25)41)31(37(30,3)4)29(34(42)45-7)35(43)48-23-12-10-9-11-13-23/h8-13,15,17-18,20,25-27,29-31,33H,14,16,19H2,1-7H3/b21-8+/t25-,26-,27-,29+,30-,31-,33-,38+,39+/m0/s1", "smiles": "COC(=O)[C@@H]([C@H]1C(C)(C)[C@@H]([C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c5cocc5)[C@@]1(C)C2=O)C(=O)O\\C(=C\\C)\\C)C(=O)Oc6ccccc6"}, {"compound_id": 3431198, "pref_name": "MODIOLIDE A", "inchikey": "MKPZLFSGCUYQEY-JKPBTABPSA-N", "inchi": "InChI=1S/C10H14O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b3-2+,5-4-/t7-,8-,9-/m1/s1", "smiles": "C[C@@H]1C[C@H](O)\\C=C\\[C@@H](O)\\C=C/C(=O)O1"}, {"compound_id": 3193384, "pref_name": "ACRIDINE-3,6-DIOL", "inchikey": "LXFYIIKDJZNGST-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9NO2/c15-10-3-1-8-5-9-2-4-11(16)7-13(9)14-12(8)6-10/h1-7,15-16H", "smiles": "OC=1C=CC=2C=C3C=CC(O)=CC3=NC2C1"}, {"compound_id": 3460148, "pref_name": "1-AMINO-3-[2-(4-METHOXYPHENOXY)-6-METHOXYQUINOLIN-3-YL]PYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "CBSFQRNNBRLAMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20N6O3/c1-37-18-7-9-19(10-8-18)39-30-21(14-17-13-20(38-2)11-12-24(17)35-30)27-22(15-31)28(33)36-26-6-4-3-5-25(26)34-29(36)23(27)16-32/h3-14H,33H2,1-2H3", "smiles": "COc1ccc(Oc2nc3ccc(OC)cc3cc2c4c(C#N)c(N)n5c6ccccc6nc5c4C#N)cc1"}, {"compound_id": 2124800, "pref_name": "NORFLOXACIN", "inchikey": "OGJPXUAPXNRGGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)", "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21"}, {"compound_id": 3244796, "pref_name": "2,7,7-TRIMETHYL-3-OXATRICYCLO[4.1.1.02,4]OCTANE", "inchikey": "NQFUSWIGRKFAHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3", "smiles": "CC1(C)C2CC3OC3(C)C1C2;CC12OC1CC1CC2C1(C)C"}, {"compound_id": 3201894, "pref_name": "N2-[(1-[1,1'-BIPHENYL]-4-YL-1-METHYLETHOXY)CARBONYL]-L-GLUTAMINE", "inchikey": "BQPZWQIOIKVHCC-KRWDZBQOSA-N", "inchi": "InChI=1/C21H24N2O5/c1-21(2,28-20(27)23-17(19(25)26)12-13-18(22)24)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3,(H2,22,24)(H,23,27)(H,25,26)", "smiles": "O=C(OC(C=1C=CC(=CC1)C=2C=CC=CC2)(C)C)NC(C(=O)O)CCC(=O)N"}, {"compound_id": 3217877, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, 2-ETHYL-2-[[(2-METHYL-1-OXO-2-PROPENYL)OXY]METHYL]-1,3-PROPANEDIYL DIDECYL ESTER", "inchikey": "XLWCDUFQDYZSAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H66O10/c1-6-9-11-13-15-17-19-25-31-52-42(48)37-27-21-23-29-39(37)44(50)55-34-46(8-3,33-54-41(47)36(4)5)35-56-45(51)40-30-24-22-28-38(40)43(49)53-32-26-20-18-16-14-12-10-7-2/h21-24,27-30H,4,6-20,25-26,31-35H2,1-3,5H3", "smiles": "CCCCCCCCCCOC(=O)c1c(cccc1)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)c1c(cccc1)C(=O)OCCCCCCCCCC"}, {"compound_id": 3218663, "pref_name": "6-(BENZYLOXY)-1,1-DIBUTYL-3-(5-PHENYL-1H-IMIDAZOL-2-YL)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE", "inchikey": "FDJQARYJQHXLKI-UHFFFAOYSA-N", "smiles": "CCCCC1(C2=C(CC(N1)C3=NC=C(N3)C4=CC=CC=C4)C5=C(N2)C=CC(=C5)OCC6=CC=CC=C6)CCCC"}, {"compound_id": 3259254, "pref_name": "ALPHA-AMINOADIPIC ACID", "inchikey": "OYIFNHCXNCRBQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)", "smiles": "NC(CCCC(=O)O)C(=O)O"}, {"compound_id": 3260812, "pref_name": "HEXANE, 1-BROMO-6-CHLORO-", "inchikey": "JTYUIAOHIYZBPB-UHFFFAOYSA-N", "inchi": 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"CCOCCOC(=O)\\C(=C(/NC(c1ccccc1)P(=O)(OCCOC)OCCOC)\\SC)\\C#N"}, {"compound_id": 3251880, "pref_name": "CIS-2,6-DIMETHYLPIPERIDINE", "inchikey": "SDGKUVSVPIIUCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3", "smiles": "CC1CCCC(C)N1"}, {"compound_id": 3215945, "pref_name": "1,8-PYRENEDIONE", "inchikey": "XETOQIJGUBNXLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H", "smiles": "O=C1C=Cc2ccc3C=CC(=O)c4c3c2c1cc4"}, {"compound_id": 3206967, "pref_name": "AMINES, TALLOW, 4+2 EO (R=CH3)", "inchikey": "MXJDWVFXIOUILN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29NO6/c1-14(2-6-17-8-4-15)3-7-18-10-12-20-13-11-19-9-5-16/h15-16H,2-13H2,1H3", "smiles": "OCCOCCN(C)CCOCCOCCOCCO"}, {"compound_id": 3453819, "pref_name": "S-METHYL S-PROPYL 2-OXOOXAZOLIDIN-3-YLPHOSPHONODITHIOATE", "inchikey": "FPWZBXXLNWKKMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14NO3PS2/c1-3-6-14-12(10,13-2)8-4-5-11-7(8)9/h3-6H2,1-2H3", "smiles": 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"2-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(2,4-DICHLOROPHENYL)-3-(TRIMETHYLSILYL)PROPANENITRILE", "inchikey": "LSYQQXBIBMIDNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Cl2N4Si/c1-22(2,3)9-15(7-18,8-21-11-19-10-20-21)13-5-4-12(16)6-14(13)17/h4-6,10-11H,8-9H2,1-3H3", "smiles": "C[Si](C)(C)CC(Cn1cncn1)(C#N)c2ccc(Cl)cc2Cl"}, {"compound_id": 3222019, "pref_name": "DISODIUM 4,4'-BIS[[4-CHLORO-6-[(2-HYDROXYETHYL)METHYLAMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "YHHNDMUNIZMJHF-CZEFNJPISA-L", "inchi": "InChI=1/C26H28Cl2N10O8S2.2Na/c1-37(9-11-39)25-33-21(27)31-23(35-25)29-17-7-5-15(19(13-17)47(41,42)43)3-4-16-6-8-18(14-20(16)48(44,45)46)30-24-32-22(28)34-26(36-24)38(2)10-12-40;;/h3-8,13-14,39-40H,9-12H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,29,31,33,35)(H,30,32,34,36);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)N(C)CCO)NC4=NC(Cl)=NC(=N4)N(C)CCO"}, {"compound_id": 3428239, "pref_name": "PIPERIC ACID ", "inchikey": "RHBGITBPARBDPH-ZPUQHVIOSA-N", "inchi": "InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+", "smiles": "OC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1"}, {"compound_id": 3193778, "pref_name": "13-HYDROXYTETRADECANOIC ACID", "inchikey": "KNFJWKJXKURGQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)", "smiles": "CC(CCCCCCCCCCCC(=O)O)O"}, {"compound_id": 3457007, "pref_name": "SODIUM METHYL FURAN-2-CARBONYLPHOSPHONATE", "inchikey": "XUJLKPZRLDDTFO-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H7O5P.Na/c1-10-12(8,9)6(7)5-3-2-4-11-5;/h2-4H,1H3,(H,8,9);/q;+1/p-1", "smiles": "[Na+].COP(=O)([O-])C(=O)c1occc1"}, {"compound_id": 3245604, "pref_name": "CINNAMALDEHYDE AZINE", "inchikey": "MIBXLDBZXACZIE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N2/c1-3-9-17(10-4-1)13-7-15-19-20-16-8-14-18-11-5-2-6-12-18/h1-16H", "smiles": "N(N=CC=CC=1C=CC=CC1)=CC=CC=2C=CC=CC2"}, {"compound_id": 3220367, "pref_name": "GUAIACOL CARBONATE", "inchikey": "ORUJFMPWKPVXLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O5/c1-17-11-7-3-5-9-13(11)19-15(16)20-14-10-6-4-8-12(14)18-2/h3-10H,1-2H3", "smiles": "COc1c(OC(=O)Oc2c(OC)cccc2)cccc1"}, {"compound_id": 3436479, "pref_name": "2-(4-CHLOROPHENYL)-3-[4-(4-OXO-2-PHENYLQUINAZOLIN-3(4H)-YL)BENZOYL]-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "KKVVNLPSCDATSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H17ClN4O2S2/c30-21-14-10-20(11-15-21)28-34(32-29(37)38-28)26(35)19-12-16-22(17-13-19)33-25(18-6-2-1-3-7-18)31-24-9-5-4-8-23(24)27(33)36/h1-17H", "smiles": "[S-]c1n[n+](C(=O)c2ccc(cc2)N3C(=O)c4ccccc4N=C3c5ccccc5)c(s1)c6ccc(Cl)cc6"}, {"compound_id": 3434141, "pref_name": "(S)-1-(3-(4-FLUOROPHENYL)PENTYL)-1H-1,2,4-TRIAZOLE ", "inchikey": "KKSXPCKCUIVOTJ-NSHDSACASA-N", "inchi": "InChI=1S/C13H16FN3/c1-2-11(7-8-17-10-15-9-16-17)12-3-5-13(14)6-4-12/h3-6,9-11H,2,7-8H2,1H3/t11-/m0/s1", "smiles": "CC[C@@H](CCn1cncn1)c2ccc(F)cc2"}, {"compound_id": 3442116, "pref_name": "7-NITRO-1-((6-(TRIFLUOROMETHYL)PYRIDIN-3-YL)METHYL)-2,3-DIHYDROIMIDAZO[1,2-C]THIAZOL-5(1H)-IMINE", "inchikey": "SXJIRUXRCHJEBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F3N5O2S/c13-12(14,15)8-2-1-7(5-17-8)6-18-3-4-19-9(18)10(20(21)22)23-11(19)16/h1-2,5,16H,3-4,6H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(nc3)C(F)(F)F)CCN2C(=N)S1"}, {"compound_id": 3450602, "pref_name": "1-CHLORO-N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)PHENYL)METHANESULFONAMIDE", "inchikey": "DOWUQLQSOGGIQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3O5S/c1-22-11-7-12(23-2)17-14(16-11)13(19)9-5-3-4-6-10(9)18-24(20,21)8-15/h3-7,13,18-19H,8H2,1-2H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2ccccc2NS(=O)(=O)CCl"}, {"compound_id": 3432574, "pref_name": "SID46500576 ", "inchikey": "VKXUXENZBQHDTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18FN3O3S/c1-3-9-20-17(23)15-14(11-26-13-7-5-12(19)6-8-13)22-25-16(15)18(24)21-10-4-2/h3-8H,1-2,9-11H2,(H,20,23)(H,21,24)", "smiles": "Fc1ccc(SCc2noc(C(=O)NCC=C)c2C(=O)NCC=C)cc1"}, {"compound_id": 3440689, "pref_name": "4-(5-(3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOL-5-YL)-4-METHYLTHIOPHEN-2-YL)CYCLOHEX-3-ENYL 2-BROMO-2,2-DIFLUOROACETATE", "inchikey": "HSDRWYPPTAODNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18BrClF3N3O2S/c1-11-10-16(12-6-8-13(9-7-12)32-21(31)22(23,26)27)33-18(11)20-28-19(29-30(20)2)17-14(24)4-3-5-15(17)25/h3-6,10,13H,7-9H2,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)C4=CCC(CC4)OC(=O)C(F)(F)Br"}, {"compound_id": 3212711, "pref_name": "UNDECYLENAMIDE  DEA", "inchikey": "LACWVMIHIJKPTF-MDZDMXLPSA-N", "inchi": "InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-10-15(19)16(11-13-17)12-14-18/h9-10,17-18H,2-8,11-14H2,1H3/b10-9+", "smiles": "CCCCCCCC/C=C/C(=O)N(CCO)CCO"}, {"compound_id": 3451258, "pref_name": "2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ETHYL BETA-D-GALACTOPYRANOSIDE", "inchikey": "YLUWATMQOJRAQZ-DZQJYWQESA-N", "inchi": "InChI=1S/C16H24O9/c1-22-9-5-8(6-10(23-2)12(9)18)3-4-24-16-15(21)14(20)13(19)11(7-17)25-16/h5-6,11,13-21H,3-4,7H2,1-2H3/t11-,13+,14+,15-,16-/m1/s1", "smiles": "COc1cc(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1O"}, {"compound_id": 3432846, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N,N-DIISOPROPYL-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE ", "inchikey": "NGCDFLLKUVHKMH-BJWOPKJYSA-N", "inchi": "InChI=1S/C26H44N2O2/c1-16(2)28(17(3)4)24(30)21-10-9-19-18-8-11-22-26(6,15-13-23(29)27(22)7)20(18)12-14-25(19,21)5/h16-22H,8-15H2,1-7H3/t18-,19-,20-,21+,22+,25-,26+/m0/s1", "smiles": "CC(C)N(C(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3448795, "pref_name": "1-BENZYL-3-(HYDROXY(2-PHENYL-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)METHYL)PIPERIDIN-2-ONE", "inchikey": "HASCJCBYUFDHNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27NO4/c29-26(22-12-7-15-28(27(22)30)17-19-8-3-1-4-9-19)21-13-14-23-24(16-21)31-18-25(32-23)20-10-5-2-6-11-20/h1-6,8-11,13-14,16,22,25-26,29H,7,12,15,17-18H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccc4OC(COc4c3)c5ccccc5"}, {"compound_id": 3434111, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-ISOPROPOXY-N,1,4-TRIMETHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "GTLVWWDDHQLZBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClN4O3/c1-11(2)25-15-8-12(3)16(22(23)24)17(21(15)5)20(4)10-13-6-7-14(18)19-9-13/h6-7,9,11-12,15H,8,10H2,1-5H3", "smiles": "CC(C)OC1CC(C)C(=C(N(C)Cc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3197251, "pref_name": "CHOLETH-15", "inchikey": "NPYXBHZQVNRAOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H50O2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3", "smiles": "CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OCCO"}, {"compound_id": 3246469, "pref_name": "ACETAMIDE, N-[4-[(2-HYDROXYETHYL)SULFONYL]PHENYL]-", "inchikey": "XIICKRYAUAVEQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4S/c1-8(13)11-9-2-4-10(5-3-9)16(14,15)7-6-12/h2-5,12H,6-7H2,1H3,(H,11,13)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)CCO"}, {"compound_id": 3253317, "pref_name": "N,N-DIETHOXYACETAMIDINE MONOHYDROCHLORIDE", "inchikey": "NBYOMRPXTFIMIR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14N2O2.ClH/c1-4-9-8(6(3)7)10-5-2;/h7H,4-5H2,1-3H3;1H", "smiles": "Cl.N=C(N(OCC)OCC)C"}, {"compound_id": 2126044, "pref_name": "BMS-986115", "inchikey": "SRJNRAQUSAVENA-GSHUGGBRSA-N", "inchi": "InChI=1S/C26H25F7N4O3/c1-13-4-2-7-18-19(13)36-24(40)22(35-20(18)14-5-3-6-15(27)12-14)37-23(39)17(9-11-26(31,32)33)16(21(34)38)8-10-25(28,29)30/h2-7,12,16-17,22H,8-11H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t16-,17+,22+/m0/s1", "smiles": "Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C2c1cccc(F)c1"}, {"compound_id": 3256209, "pref_name": "BENZENESULFONAMIDE, 3,3'-[(9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRACENEDIYL)DIIMINO]BIS[N-CYCLOHEXYL-2,4,6-TRIMETHYL-", "inchikey": "AYYCRXDSCYPSRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H52N4O6S2/c1-25-23-27(3)43(55(51,52)47-31-15-9-7-10-16-31)29(5)39(25)45-35-21-22-36(38-37(35)41(49)33-19-13-14-20-34(33)42(38)50)46-40-26(2)24-28(4)44(30(40)6)56(53,54)48-32-17-11-8-12-18-32/h13-14,19-24,31-32,45-48H,7-12,15-18H2,1-6H3", "smiles": "Cc1cc(C)c(c(C)c1Nc1ccc(Nc2c(C)cc(C)c(c2C)S(=O)(=O)NC2CCCCC2)c2C(=O)c3ccccc3C(=O)c12)S(=O)(=O)NC1CCCCC1"}, {"compound_id": 3218138, "pref_name": "2-CHLOROADENINE", "inchikey": "HBJGQJWNMZDFKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)", "smiles": "Nc1c2nc[nH]c2nc(Cl)n1"}, {"compound_id": 2321807, "pref_name": "PATIDEGIB HYDROCHLORIDE", "inchikey": "LICVMCOINZNZNW-BATHLIJTSA-N", "inchi": "InChI=1S/C29H48N2O3S.ClH/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29;/h17,19-23,25-27,30-31H,6-16H2,1-5H3;1H/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-;/m0./s1", "smiles": "CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.Cl"}, {"compound_id": 3200343, "pref_name": "(8A)-6'-METHOXYCINCHONAN-9-ONE", "inchikey": "SRFCUPVBYYAMIL-NJSLBKSFSA-N", "inchi": "InChI=1/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3", "smiles": "O=C(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4"}, {"compound_id": 3261606, "pref_name": "TOLTRAZURIL SULFOXIDE", "inchikey": "QWKYIPKCLAUFCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3O5S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)29-12-4-6-13(7-5-12)30(28)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)", "smiles": "Cc1cc(ccc1Oc1ccc(cc1)S(=O)C(F)(F)F)-n1c(=O)[nH]c(=O)n(C)c1=O"}, {"compound_id": 3229821, "pref_name": "3-TRIFLUOROMETHYL-4-NITROPHENOL", "inchikey": "ZEFMBAFMCSYJOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H", "smiles": "Oc1ccc(c(c1)C(F)(F)F)N(=O)=O"}, {"compound_id": 3254427, "pref_name": "DIPHENYL (METHYLENEDI-4,1-PHENYLENE)-DICARBAMATE", "inchikey": "LKYATCXVAUHHMS-UHFFFAOYSA-N", "inchi": "InChI=1/C27H22N2O4/c30-26(32-24-7-3-1-4-8-24)28-22-15-11-20(12-16-22)19-21-13-17-23(18-14-21)29-27(31)33-25-9-5-2-6-10-25/h1-18H,19H2,(H,28,30)(H,29,31)", "smiles": "O=C(OC=1C=CC=CC1)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)OC=4C=CC=CC4"}, {"compound_id": 3432371, "pref_name": "1-(3-(FURAN-2-YL)-4,5-DIHYDRO-5-(4-HYDROXY-3-METHOXYPHENYL)PYRAZOL-1-YL)ETHANONE ", "inchikey": "BCXFIAXGMJGECH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O4/c1-10(19)18-13(9-12(17-18)15-4-3-7-22-15)11-5-6-14(20)16(8-11)21-2/h3-8,13,20H,9H2,1-2H3", "smiles": "COc1cc(ccc1O)C2CC(=NN2C(=O)C)c3occc3"}, {"compound_id": 3241625, "pref_name": "OXYDIETHYLENE BIS[[(5-ISOCYANATO-1,3,3-TRIMETHYLCYCLOHEXYL)METHYL]CARBAMATE]", "inchikey": "IGXVMLOYWZAZCV-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H20N2O3.C4H6O/c2*1-11(2)4-9(14-8-15)5-12(3,6-11)7-13-10(16)17;1-3-5-4-2/h2*9,13H,4-7H2,1-3H3,(H,16,17);3-4H,1-2H2/p-2", "smiles": "O=C=NC1CC(C)(C)CC(C)(CNC(=O)[O-])C1.O=C=NC1CC(C)(C)CC(C)(CNC(=O)[O-])C1.O(C=C)C=C"}, {"compound_id": 3457500, "pref_name": "5-(5,7-DIHYDROXY-4-OXO-4H-CHROMEN-3-YL)-2-METHOXYBENZALDEHYDE", "inchikey": "AYDFNNGMLSGMFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O6/c1-22-14-3-2-9(4-10(14)7-18)12-8-23-15-6-11(19)5-13(20)16(15)17(12)21/h2-8,19-20H,1H3", "smiles": "COc1ccc(cc1C=O)C2=COc3cc(O)cc(O)c3C2=O"}, {"compound_id": 3257344, "pref_name": "ACETONITRILE", "inchikey": "WEVYAHXRMPXWCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3N/c1-2-3/h1H3", "smiles": "CC#N"}, {"compound_id": 3210072, "pref_name": "2-METHYL-4H-PYRAZOLO[1,5-A]BENZIMIDAZOLE", "inchikey": "ZOTKUMAGJQDASQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9N3/c1-7-6-10-11-8-4-2-3-5-9(8)13(10)12-7/h2-6,11H,1H3", "smiles": "N1=C(C=C2NC=3C=CC=CC3N12)C"}, {"compound_id": 3444207, "pref_name": "N(1)-P-METHOXYBENZYLIDENE-N(2)-T(3)-METHYL-R(2),C(6)-DIPHENYLPIPERIDIN-4-ONE AZINE", "inchikey": "BLSNMCDLGCDVNM-UUAFLESVSA-N", "inchi": "InChI=1S/C26H27N3O/c1-19-24(29-27-18-20-13-15-23(30-2)16-14-20)17-25(21-9-5-3-6-10-21)28-26(19)22-11-7-4-8-12-22/h3-16,18-19,25-26,28H,17H2,1-2H3/b27-18+,29-24+", "smiles": "COc1ccc(\\C=N\\N=C\\2/CC(NC(C2C)c3ccccc3)c4ccccc4)cc1"}, {"compound_id": 3218473, "pref_name": "1-CHLOROHEPTADECAFLUOROOCTANE", "inchikey": "SYVYTZLRTMPUCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8ClF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl"}, {"compound_id": 3457034, "pref_name": "5-ETHOXY-2-(4-(4-METHOXYPHENYL)-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YL)PHENOL", "inchikey": "WSCRIPBESXNXBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3NO4/c1-3-26-13-8-9-14(15(24)10-13)17-16(18(23-27-17)19(20,21)22)11-4-6-12(25-2)7-5-11/h4-10,24H,3H2,1-2H3", "smiles": "CCOc1ccc(c(O)c1)c2onc(c2c3ccc(OC)cc3)C(F)(F)F"}, {"compound_id": 3259266, "pref_name": "(S)-PROPAFENONE", "inchikey": "JWHAUXFOSRPERK-SFHVURJKSA-N", "inchi": "InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m0/s1", "smiles": "CCCNC[C@@H](COc1ccccc1C(=O)CCc1ccccc1)O"}, {"compound_id": 3233785, "pref_name": "2-AMINO-4-HYDROXYPTERIDINE", "inchikey": "HNXQXTQTPAJEJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)", "smiles": "Nc1nc(=O)c2nccnc2[nH]1"}, {"compound_id": 3201961, "pref_name": "4,4-DIPHENYLBUTYLAMINE", "inchikey": "MAAQGZFMFXQVOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N/c17-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,17H2", "smiles": "NCCCC(c1ccccc1)c1ccccc1"}, {"compound_id": 3256023, "pref_name": "2,3,4,9-TETRAHYDRO-6-METHOXY-4-METHYL-1H-CARBAZOL-1-ONE", "inchikey": "PJNGBIPCXWVPLG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15NO2/c1-8-3-6-12(16)14-13(8)10-7-9(17-2)4-5-11(10)15-14/h4-5,7-8,15H,3,6H2,1-2H3", "smiles": "O=C1C=2NC=3C=CC(OC)=CC3C2C(C)CC1"}, {"compound_id": 3204401, "pref_name": "3H-DIBENZ[F,IJ]ISOQUINOLINE-2,7-DIONE, 3-METHYL-6-[(4-METHYLPHENYL)AMINO]-", "inchikey": "VJUKWPOWHJITTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N2O2/c1-14-7-9-15(10-8-14)25-19-11-12-20-22-18(13-21(27)26(20)2)16-5-3-4-6-17(16)24(28)23(19)22/h3-13,25H,1-2H3", "smiles": "Cn1c(=O)cc2c3c(cccc3)c(=O)c3c(Nc4ccc(C)cc4)ccc1c23"}, {"compound_id": 3200608, "pref_name": "N-[1,2-DIHYDROXY-2-[[1-OXO-3-[[2-(2-OXOIMIDAZOLIDIN-1-YL)ETHYL]AMINO]PROPYL]AMINO]ETHYL]ACRYLAMIDE", "inchikey": "GODVJDLFOSJHED-UHFFFAOYSA-N", "inchi": "InChI=1/C13H23N5O5/c1-2-9(19)16-11(21)12(22)17-10(20)3-4-14-5-7-18-8-6-15-13(18)23/h2,11-12,14,21-22H,1,3-8H2,(H,15,23)(H,16,19)(H,17,20)", "smiles": "O=C(C=C)NC(O)C(O)NC(=O)CCNCCN1C(=O)NCC1"}, {"compound_id": 2320402, "pref_name": "FLUOROESTRADIOL F-18", "inchikey": "KDLLNMRYZGUVMA-ZYMZXAKXSA-N", "inchi": "InChI=1S/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i19-1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H]([18F])[C@@H]2O"}, {"compound_id": 3255870, "pref_name": "D-RIBOSE-1-PHOSPHATE", "inchikey": "YXJDFQJKERBOBM-TXICZTDVSA-N", "inchi": "InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1", "smiles": "C(C1C(C(C(O1)OP(=O)(O)O)O)O)O"}, {"compound_id": 3239427, "pref_name": "N-DODECYL-N'-(2-(DODECYLAMINO)ETHYL)ETHYLENEDIAMINE", "inchikey": "WBAZLMILKDTIQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H61N3/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-27-31-28-26-30-24-22-20-18-16-14-12-10-8-6-4-2/h29-31H,3-28H2,1-2H3", "smiles": "CCCCCCCCCCCCNCCNCCNCCCCCCCCCCCC"}, {"compound_id": 3208420, "pref_name": "3,5-DICHLORO-2-(TRICHLOROMETHYL)PYRIDINE", "inchikey": "PWVHFDAKFGGYKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl5N/c7-3-1-4(8)5(12-2-3)6(9,10)11/h1-2H", "smiles": "Clc1cnc(c(Cl)c1)C(Cl)(Cl)Cl"}, {"compound_id": 3208045, "pref_name": "BENZOIC ACID, 2-CHLORO-4-(METHYLSULFONYL)-", "inchikey": "CTTWSFIIFMWHLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)", "smiles": "CS(=O)(=O)c1ccc(C(O)=O)c(Cl)c1"}, {"compound_id": 3248986, "pref_name": "PROPANENITRILE, 3-[(2-CHLOROPHENYL)AMINO]-", "inchikey": "WZAUNZSICROOPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5,12H,3,7H2", "smiles": "Clc1c(NCCC#N)cccc1"}, {"compound_id": 3257586, "pref_name": "[1,1'-BIPHENYL]-4-CARBOXYLIC ACID, 4'-PENTYL-, 2-CYANO-4-HEPTYLPHENYL ESTER", "inchikey": "XCAOWKAPACBAIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H37NO2/c1-3-5-7-8-10-12-26-15-22-31(30(23-26)24-33)35-32(34)29-20-18-28(19-21-29)27-16-13-25(14-17-27)11-9-6-4-2/h13-23H,3-12H2,1-2H3", "smiles": "CCCCCCCc1cc(C#N)c(OC(=O)c2ccc(cc2)c2ccc(CCCCC)cc2)cc1"}, {"compound_id": 3196438, "pref_name": "?-D-GALACTO-?-D-MANNAN, (1.FWDARW.4),(1.FWDARW.6)-, ACETATE", "inchikey": "XOYXESIZZFUVRD-UVSAJTFZSA-N", "inchi": "InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)114-66-41(90)55(101-25(8)82)56(57(116-66)58(91)92)115-65-40(89)54(100-24(7)81)47(31(16-73)108-65)112-62-36(85)49(95-19(2)76)43(93-9)27(12-69)104-62/h26-57,59-66,68-74,83-90H,11-17H2,1-10H3,(H,67,75)(H,91,92)/t26-,27-,28-,29-,30-,31-,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,59-,60+,61-,62-,63-,64-,65-,66+/m1/s1", "smiles": "CO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](OC)[C@H](OC(C)=O)[C@@H]8O)[C@H](OC(C)=O)[C@@H]7O)[C@H](OC(C)=O)[C@@H]6O)C([O-])=O)[C@H](OC(C)=O)[C@@H]5O)[C@H](O)[C@@H]4NC(C)=O)[C@H](OC(C)=O)[C@@H]3O)[C@H](OC(C)=O)[C@@H]2O)[C@H](OC(C)=O)[C@@H]1O"}, {"compound_id": 3221034, "pref_name": "3,3'-OXYBIS[8,9-DIBROMO-2,4-DIOXA-3-PHOSPHASPIRO[5.5]UNDECANE] 3,3'-DISULPHIDE", "inchikey": "UESTXVRIKFUUHA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24Br4O5P2S2/c17-11-1-3-15(5-13(11)19)7-21-26(28,22-8-15)25-27(29)23-9-16(10-24-27)4-2-12(18)14(20)6-16/h11-14H,1-10H2", "smiles": "S=P1(OCC2(CO1)CCC(Br)C(Br)C2)OP3(=S)OCC4(CO3)CCC(Br)C(Br)C4"}, {"compound_id": 3195038, "pref_name": "BUTANOIC ACID, 2-(METHYLTHIO)-, METHYL ESTER", "inchikey": "PBYSEUNXLXTEAN-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3/t5-/m0/s1", "smiles": "CC[C@H](SC)C(=O)OC"}, {"compound_id": 3200942, "pref_name": "(Z)-HEX-2-ENOIC ACID", "inchikey": "NIONDZDPPYHYKY-PLNGDYQASA-N", "inchi": "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)", "smiles": "CCCC=C/C(=O)O"}, {"compound_id": 3214680, "pref_name": "SODIUM (2,3-DIHYDROXYPROPYL) PHTHALATE", "inchikey": "NUAKIGIJWXBIBL-UHFFFAOYSA-M", "inchi": "InChI=1/C11H12O6.Na/c12-5-7(13)6-17-11(16)9-4-2-1-3-8(9)10(14)15;/h1-4,7,12-13H,5-6H2,(H,14,15);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=CC1C(=O)OCC(O)CO"}, {"compound_id": 3443021, "pref_name": "1-(4-CYANOPHENYL)-3-(2-(2,6-DICHLOROPHENYL)-1-(DIMETHYLAMINO)ETHYL)GUANIDINE", "inchikey": "RRMAHRUHSDJQKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19Cl2N5/c1-25(2)17(10-14-15(19)4-3-5-16(14)20)24-18(22)23-13-8-6-12(11-21)7-9-13/h3-9,17H,10H2,1-2H3,(H3,22,23,24)", "smiles": "CN(C)C(Cc1c(Cl)cccc1Cl)NC(=N)Nc2ccc(cc2)C#N"}, {"compound_id": 3211990, "pref_name": "BENZOIC ACID, 2,4-DIHYDROXY-3-METHYL-, METHYL ESTER", "inchikey": 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"pref_name": "2-CHLORO-6-METHOXYPYRIDIN-3-AMINE", "inchikey": "AOGGRVIJAHZLFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2O/c1-10-5-3-2-4(8)6(7)9-5/h2-3H,8H2,1H3", "smiles": "COc1ccc(N)c(Cl)n1"}, {"compound_id": 3450962, "pref_name": "1-(M-TOLYLOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "YHNUIRZPOGXPBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-3-17(14-22-18-11-7-8-15(2)12-18)23-19(21)20-13-16-9-5-4-6-10-16/h4-12,17H,3,13-14H2,1-2H3,(H,20,21)", "smiles": "CCC(COc1cccc(C)c1)OC(=O)NCc2ccccc2"}, {"compound_id": 3202170, "pref_name": "4-(3-CHLORO-2,4,6-TRINITROPHENOXY)PHENOL", "inchikey": "CXUNQKQBOXFIIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6ClN3O8/c13-10-8(14(18)19)5-9(15(20)21)12(11(10)16(22)23)24-7-3-1-6(17)2-4-7/h1-5,17H", "smiles": "Oc1ccc(Oc2c(c(Cl)c(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])cc1"}, {"compound_id": 3243926, "pref_name": "UNDECANAL, 2-ETHYLIDENE-", "inchikey": "UDHFJAGCBKZYMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c1-3-5-6-7-8-9-10-11-13(4-2)12-14/h4,12H,3,5-11H2,1-2H3", "smiles": "CCCCCCCCCC(=CC)C=O"}, {"compound_id": 3244122, "pref_name": "BIS[2-[BIS(2-HYDROXYETHYL)AMINO]ETHYL] 2-TETRACOSENYLSUCCINATE", "inchikey": "OWGMCJRBLBZHKD-UHFFFAOYSA-N", "inchi": "InChI=1/C40H78N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-38(40(48)50-36-30-42(27-33-45)28-34-46)37-39(47)49-35-29-41(25-31-43)26-32-44/h22-23,38,43-46H,2-21,24-37H2,1H3", "smiles": "O=C(OCCN(CCO)CCO)CC(C(=O)OCCN(CCO)CCO)CC=CCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3235921, "pref_name": "BENZONITRILE, 4-[[4-[BIS(2-HYDROXYETHYL)AMINO]-2-METHYLPHENYL]AZO]-2-CHLORO-", "inchikey": "AZLVLRPFHNHJOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN4O2/c1-13-10-16(23(6-8-24)7-9-25)4-5-18(13)22-21-15-3-2-14(12-20)17(19)11-15/h2-5,10-11,24-25H,6-9H2,1H3", "smiles": "Cc1c(ccc(c1)N(CCO)CCO)N=Nc1cc(Cl)c(cc1)C#N"}, {"compound_id": 3248448, "pref_name": "HEXAHYDRO-1H-AZEPINE-1-CARBONYL CHLORIDE", "inchikey": "VCZFCDMBZCEPFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12ClNO/c8-7(10)9-5-3-1-2-4-6-9/h1-6H2", "smiles": "ClC(=O)N1CCCCCC1"}, {"compound_id": 3232273, "pref_name": "1,1,3,3-TETRAMETHYL-6-(1,1,3,3-TETRAMETHYLBUTYL)INDAN-5-OL", "inchikey": "UCPLXKGSKHNLFC-UHFFFAOYSA-N", "inchi": "InChI=1/C21H34O/c1-18(2,3)12-19(4,5)16-10-14-15(11-17(16)22)21(8,9)13-20(14,6)7/h10-11,22H,12-13H2,1-9H3", "smiles": "OC=1C=C2C(=CC1C(C)(C)CC(C)(C)C)C(C)(C)CC2(C)C"}, {"compound_id": 3447063, "pref_name": "4-HYDROXY-7-METHOXY-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "AFMLVQPDSTZQOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-13-6-2-3-7-8(4-6)14-5-9(11)10(7)12/h2-4,12H,5H2,1H3", "smiles": "COc1ccc2N(O)C(=O)COc2c1"}, {"compound_id": 3238739, "pref_name": "1-METHYL-1,2-ETHANEDIYL BIS[12-HYDROXY-9-OCTADECENOATE]", "inchikey": "OMERZWZBMKPVFL-UHFFFAOYSA-N", "inchi": "InChI=1/C39H72O6/c1-4-6-8-22-28-36(40)30-24-18-14-10-12-16-20-26-32-38(42)44-34-35(3)45-39(43)33-27-21-17-13-11-15-19-25-31-37(41)29-23-9-7-5-2/h18-19,24-25,35-37,40-41H,4-17,20-23,26-34H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CCCCCCCC=CCC(O)CCCCCC)C)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3229836, "pref_name": "(8S,10R,13S,14S,16R,17S)-17-[2-[4-(2,6-DIPYRROLIDIN-1-YLPYRIMIDIN-4-YL)PIPERAZIN-1-YL]ACETYL]-6-HYDROXY-10,13,16-TRIMETHYL-6,7,8,12,14,15,16,17-OCTAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE", "inchikey": "VDRMYIRMMZPUDN-MHQDJAMUSA-N", "inchi": "InChI=1S/C38H52N6O3/c1-25-20-29-27-22-31(46)30-21-26(45)8-10-37(30,2)28(27)9-11-38(29,3)35(25)32(47)24-41-16-18-43(19-17-41)34-23-33(42-12-4-5-13-42)39-36(40-34)44-14-6-7-15-44/h8-10,21,23,25,27,29,31,35,46H,4-7,11-20,22,24H2,1-3H3/t25-,27-,29+,31?,35-,37-,38+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CC(C4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1)O"}, {"compound_id": 3225980, "pref_name": "4,5-DIHYDRO-5,5-DIPHENYL-1,2,4-TRIAZIN-3(2H)-ONE", "inchikey": "WZXZNISCHFZYET-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O/c19-14-17-15(11-16-18-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H,(H2,17,18,19)", "smiles": "O=C1NN=CC(N1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3245996, "pref_name": "BENZENESULFONAMIDE, 4-HYDROXY-", "inchikey": "DIRCLGLKRZLKHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO3S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4,8H,(H2,7,9,10)", "smiles": "NS(=O)(=O)c1ccc(O)cc1"}, {"compound_id": 3212516, "pref_name": "DULOZAFONE", "inchikey": "BYWMOMBWRFUAMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22Cl2N2O4/c1-23(19(27)13-24(8-10-25)9-11-26)18-7-6-14(21)12-16(18)20(28)15-4-2-3-5-17(15)22/h2-7,12,25-26H,8-11,13H2,1H3", "smiles": "CN(C(=O)CN(CCO)CCO)c1ccc(Cl)cc1C(=O)c2ccccc2Cl"}, {"compound_id": 3451748, "pref_name": "N,4-BIS(2-CHLOROPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "QHEKEHBZIOTIQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N3O2/c1-10-15(17(24)22-14-9-5-4-8-13(14)20)16(23-18(25)21-10)11-6-2-3-7-12(11)19/h2-9,16H,1H3,(H,22,24)(H2,21,23,25)", "smiles": "CC1=C(C(NC(=O)N1)c2ccccc2Cl)C(=O)Nc3ccccc3Cl"}, {"compound_id": 3230202, "pref_name": "(Z)-4-TRIDECENYL ACETATE", "inchikey": "DUCVQKMNGSZPAV-KHPPLWFESA-N", "inchi": "InChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h10-11H,3-9,12-14H2,1-2H3/b11-10-", "smiles": "CCCCCCCCC=C/CCCOC(C)=O"}, {"compound_id": 3447508, "pref_name": "5-HYDROXY-3,6,7,8-TETRAMETHOXYFLAVONE", "inchikey": "OIUOWUVXSYPYLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O7/c1-22-16-12(20)11-13(21)17(23-2)19(25-4)18(24-3)15(11)26-14(16)10-8-6-5-7-9-10/h5-9,21H,1-4H3", "smiles": "COC1=C(Oc2c(OC)c(OC)c(OC)c(O)c2C1=O)c3ccccc3"}, {"compound_id": 3440154, "pref_name": "2,2'-(1,2-PHENYLENEBIS(AZAN-1-YL-1-YLIDENE))BIS(METHAN-1-YL-1-YLIDENE)DIPHENOL", "inchikey": "HXFYGSOGECBSOY-VOKWCDJLSA-N", "inchi": "InChI=1S/C20H16N2O2/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24/h1-14,23-24H/b21-13-,22-14+", "smiles": "Oc1ccccc1\\C=N/c2ccccc2\\N=C\\c3ccccc3O"}, {"compound_id": 3262010, "pref_name": "AMINOPROPIONITRILE", "inchikey": "AGSPXMVUFBBBMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2", "smiles": "NCCC#N"}, {"compound_id": 3434459, "pref_name": "(Z)-2-CHLORO-5-((2-(2-(5-BROMOFURAN-2-YL)-1-NITROVINYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)PYRIDINE HYDROCHLORIC ACID SALT", "inchikey": "RBSBHPSXKIMQME-OZLKFZLXSA-N", "inchi": "InChI=1S/C15H12BrClN4O3.ClH/c16-13-3-2-11(24-13)7-12(21(22)23)15-18-5-6-20(15)9-10-1-4-14(17)19-8-10;/h1-4,7-8H,5-6,9H2;1H/b12-7-;", "smiles": "Cl.[O-][N+](=O)\\C(=C/c1oc(Br)cc1)\\C2=NCCN2Cc3ccc(Cl)nc3"}, {"compound_id": 3434343, "pref_name": "4-(BENZYLIDENEAMINO)-1-((4-(4,6-DIMETHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "YLVLINMXZGXVLX-DHRITJCHSA-N", "inchi": "InChI=1S/C21H23F3N8S/c1-15-12-16(2)27-19(26-15)30-10-8-29(9-11-30)14-31-20(33)32(18(28-31)21(22,23)24)25-13-17-6-4-3-5-7-17/h3-7,12-13H,8-11,14H2,1-2H3/b25-13+", "smiles": "Cc1cc(C)nc(n1)N2CCN(CN3N=C(N(\\N=C\\c4ccccc4)C3=S)C(F)(F)F)CC2"}, {"compound_id": 3227015, "pref_name": "NAPHTHALENEDISULFONIC ACID", "inchikey": "YZMHQCWXYHARLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O6S2/c11-17(12,13)9-6-5-7-3-1-2-4-8(7)10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)", "smiles": "OS(=O)(=O)c1ccc2ccccc2c1S(O)(=O)=O"}, {"compound_id": 3219845, "pref_name": "2-BENZYLPIPERIDINE", "inchikey": "ITXCORRITGNIHP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-3,6-7,12-13H,4-5,8-10H2", "smiles": "C=1C=CC(=CC1)CC2NCCCC2"}, {"compound_id": 3203371, "pref_name": "P-METHOXYPHENETHYL ACETATE", "inchikey": "OBGXWJYYWCNXIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-9(12)14-8-7-10-3-5-11(13-2)6-4-10/h3-6H,7-8H2,1-2H3", "smiles": "COc1ccc(CCOC(=O)C)cc1"}, {"compound_id": 3209165, "pref_name": "OCTAHYDRO-1-(TRICHLOROMETHYL)PENTALENE", "inchikey": "ALVRJPFFWYTSIS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13Cl3/c10-9(11,12)8-5-4-6-2-1-3-7(6)8/h6-8H,1-5H2", "smiles": "ClC(Cl)(Cl)C1CCC2CCCC21"}, {"compound_id": 3260354, "pref_name": "2-FLUORO-A-METHYLBENZYL ALCOHOL", "inchikey": "SXFYVXSOEBCFLV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9FO/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,1H3", "smiles": "FC=1C=CC=CC1C(O)C"}, {"compound_id": 2123187, "pref_name": "BETAMETHASONE SODIUM PHOSPHATE", "inchikey": "PLCQGRYPOISRTQ-LWCNAHDDSA-L", "inchi": "InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15-,16-,17-,19-,20-,21-,22-;;/m0../s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]"}, {"compound_id": 3443358, "pref_name": "2-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)-N-(5-4-NITROPHENYL-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "SGKVYAKLLXHMSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N5O5S2/c19-9(5-8-10(20)15-13(21)24-8)14-12-17-16-11(25-12)6-1-3-7(4-2-6)18(22)23/h1-4,8H,5H2,(H,14,17,19)(H,15,20,21)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nnc(NC(=O)CC3SC(=O)NC3=O)s2"}, {"compound_id": 3229315, "pref_name": "1-BENZYLCYCLOHEXAN-1-OL", "inchikey": "FELACZRZMOTSPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c14-13(9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2", "smiles": "OC1(Cc2ccccc2)CCCCC1"}, {"compound_id": 3260226, "pref_name": "SODIUM N-(N-CHOLOYLGLYCYL)TAURINATE", "inchikey": "PUODKHBECQMSKY-QRPKJZHMSA-M", "inchi": "InChI=1/C28H48N2O8S.Na/c1-16(4-7-24(34)30-15-25(35)29-10-11-39(36,37)38)19-5-6-20-26-21(14-23(33)28(19,20)3)27(2)9-8-18(31)12-17(27)13-22(26)32;/h16-23,26,31-33H,4-15H2,1-3H3,(H,29,35)(H,30,34)(H,36,37,38);/q;+1/p-1", "smiles": "[Na+].O=C(NCCS(=O)(=O)[O-])CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C"}, {"compound_id": 3202704, "pref_name": "AMIDEPHRINE", "inchikey": "ZHOWHMXTJFZXRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3", "smiles": "CNCC(C1=CC(=CC=C1)NS(=O)(=O)C)O"}, {"compound_id": 3224850, "pref_name": "2-[FORMYL(2-HYDROXYETHYL)AMINO]ETHYL (9Z,12Z)-OCTADECA-9,12-DIENOATE", "inchikey": "ANOSNTXCZJBWIY-HZJYTTRNSA-N", "inchi": "InChI=1/C23H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)28-21-19-24(22-26)18-20-25/h6-7,9-10,22,25H,2-5,8,11-21H2,1H3", "smiles": "O=CN(CCO)CCOC(=O)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3234520, "pref_name": "BISMALEIMIDE", "inchikey": "XQUPVDVFXZDTLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N2O4/c24-18-9-10-19(25)22(18)16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-20(26)11-12-21(23)27/h1-12H,13H2", "smiles": "O=C1C=CC(=O)N1c1ccc(Cc2ccc(cc2)N2C(=O)C=CC2=O)cc1"}, {"compound_id": 3432399, "pref_name": "SID47196860 ", "inchikey": "MBEZJTMBALHNIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClN3O3S/c1-2-12-24-21(27)19-18(14-30-17-10-8-16(23)9-11-17)26-29-20(19)22(28)25-13-15-6-4-3-5-7-15/h2-11H,1,12-14H2,(H,24,27)(H,25,28)", "smiles": "Clc1ccc(SCc2noc(C(=O)NCc3ccccc3)c2C(=O)NCC=C)cc1"}, {"compound_id": 3426784, "pref_name": "DIACETAMIDE", "inchikey": "ZSBDPRIWBYHIAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO2/c1-3(6)5-4(2)7/h1-2H3,(H,5,6,7)", "smiles": "CC(=O)NC(=O)C"}, {"compound_id": 3455405, "pref_name": "2-CYCLOHEXYL-6-METHOXY-4-(PYRROLIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "GBZRSPRGJWZZNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3/c1-20-15-11-14(12-18-9-5-6-10-18)16(19)17(21-15)13-7-3-2-4-8-13/h11,13,15,17H,2-10,12H2,1H3", "smiles": "COC1OC(C2CCCCC2)C(=O)C(=C1)CN3CCCC3"}, {"compound_id": 3432665, "pref_name": "ETHYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)PROPANOATE", "inchikey": "ZHIVDQYDASYUSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20FN3O4S2/c1-6-25-14(23)9(2)27-16-20-11-8-12(10(19)7-13(11)28-16)22-17(24)26-15(21-22)18(3,4)5/h7-9H,6H2,1-5H3", "smiles": "CCOC(=O)C(C)Sc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1"}, {"compound_id": 3249328, "pref_name": "CETOHEXAZINE", "inchikey": "UZCXRZZVOFZVBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O/c1-4-3-5(2)7-8-6(4)9/h3,5H,1-2H3", "smiles": "CC1=NNC(=O)C(=C1)C"}, {"compound_id": 3244684, "pref_name": "2-BROMO-6\u00df-FLUORO-11A,17,21-TRIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "JGHVFJUALVMUCA-SMOOVBRJSA-N", "inchi": "InChI=1/C24H30BrFO6/c1-11-5-14-13-6-17(26)15-7-18(28)16(25)8-22(15,3)21(13)19(29)9-23(14,4)24(11,31)20(30)10-32-12(2)27/h7-8,11,13-14,17,19,21,29,31H,5-6,9-10H2,1-4H3", "smiles": "O=C1C=C2C(F)CC3C4CC(C)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C3C2(C=C1Br)C"}, {"compound_id": 3248379, "pref_name": "2,3-DIHYDRO-2-METHYLBENZOFURAN", "inchikey": "BWCJVGMZEQDOMY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7H,6H2,1H3", "smiles": "O1C=2C=CC=CC2CC1C"}, {"compound_id": 3233253, "pref_name": "BENZENE, 1-IODO-4-METHYL-", "inchikey": "UDHAWRUAECEBHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3", "smiles": "Cc1ccc(I)cc1"}, {"compound_id": 3447049, "pref_name": "1-PENTEN-3-OL", "inchikey": "VHVMXWZXFBOANQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3", "smiles": "CCC(O)C=C"}, {"compound_id": 3451547, "pref_name": "SODIUM 3BETA-HYDROXY-6-HYDROXIMINOCHOLEST-4-ENE 3-SULFATE", "inchikey": "LHXDEHCGOPXAQR-KSEKSMORSA-M", "inchi": "InChI=1S/C27H45NO5S.Na/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(28-29)24-15-19(33-34(30,31)32)11-13-27(24,5)23(20)12-14-26(21,22)4;/h15,17-23,29H,6-14,16H2,1-5H3,(H,30,31,32);/q;+1/p-1/b28-25-;/t18-,19+,20+,21-,22+,23+,26-,27-;/m1./s1", "smiles": "[Na+].CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C\\C(=N\\O)\\C4=C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-]"}, {"compound_id": 3201942, "pref_name": "TIPETROPIUM BROMIDE", "inchikey": "PSQHALLZUQLPFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32NOS/c1-3-14-26(2)19-12-13-20(26)16-21(15-19)27-25-22-9-5-4-8-18(22)17-28-24-11-7-6-10-23(24)25/h4-11,19-21,25H,3,12-17H2,1-2H3/q+1", "smiles": "[Br-].CCC[N+]1(C)C2CCC1CC(C2)OC3c4ccccc4CSc5ccccc35"}, {"compound_id": 3229681, "pref_name": "6-METHOXY-2-METHYLBENZOXAZOLE", "inchikey": "IMRVVUQHPUZLSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-6-10-8-4-3-7(11-2)5-9(8)12-6/h3-5H,1-2H3", "smiles": "COc1cc2c(cc1)nc(C)o2"}, {"compound_id": 3454800, "pref_name": "1,3,5,5-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBOXYLIC ACID", "inchikey": "TXCRZTIDNOXEEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O2/c1-9-8-12-11(6-5-7-15(12,3)4)10(2)13(9)14(16)17/h8H,5-7H2,1-4H3,(H,16,17)", "smiles": "Cc1cc2c(CCCC2(C)C)c(C)c1C(=O)O"}, {"compound_id": 3250573, "pref_name": "3-PHENYL-3-(PYRIDIN-2-YL)PROPANAL", "inchikey": "NIUINLYXRYRLBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c16-11-9-13(12-6-2-1-3-7-12)14-8-4-5-10-15-14/h1-8,10-11,13H,9H2", "smiles": "O=CCC(C1=CC=CC=C1)C1=NC=CC=C1"}, {"compound_id": 3458063, "pref_name": "2-METHYL-5-[4'-(4H-1,2,4-TRIAZOL-1-YL-METHYL)BIPHENYL-2-YL]-1,3,4-OXADIAZOLE", "inchikey": "XPKHAUQPEXOOOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5O/c1-13-21-22-18(24-13)17-5-3-2-4-16(17)15-8-6-14(7-9-15)10-23-12-19-11-20-23/h2-9,11-12H,10H2,1H3", "smiles": "Cc1oc(nn1)c2ccccc2c3ccc(Cn4cncn4)cc3"}, {"compound_id": 3429098, "pref_name": "5,6-DIMETHOXY-2-{4-[1-(4-METHYL-PIPERAZIN-1-YL)-ETHYL]-PHENOXY}-INDAN-1-ONE ", "inchikey": "WURAOGCBFKEQTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O4/c1-16(26-11-9-25(2)10-12-26)17-5-7-19(8-6-17)30-23-14-18-13-21(28-3)22(29-4)15-20(18)24(23)27/h5-8,13,15-16,23H,9-12,14H2,1-4H3", "smiles": "COc1cc2CC(Oc3ccc(cc3)C(C)N4CCN(C)CC4)C(=O)c2cc1OC"}, {"compound_id": 2324200, "pref_name": "TUROFEXORATE ISOPROPYL", "inchikey": "INASOKQDNHHMRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3", "smiles": "CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21"}, {"compound_id": 3221639, "pref_name": "PARTHENIN", "inchikey": "LLQCRTZROWMVOL-JISBIHODSA-N", "inchi": "InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1", "smiles": "C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)C=C[C@@]12O"}, {"compound_id": 3251780, "pref_name": "MERALEIN SODIUM", "inchikey": "PSYNJJKJZHMFTR-UHFFFAOYSA-L", "inchi": "InChI=1/C19H9I2O6S.Hg.Na.H2O/c20-12-5-10-16(7-14(12)22)27-17-8-15(23)13(21)6-11(17)19(10)9-3-1-2-4-18(9)28(24,25)26;;;/h1-7,23H,(H,24,25,26);;;1H2/q;2*+1;/p-2/rC19H10HgI2O7S.Na/c21-11-5-9-14(7-13(11)23)29-19-10(6-12(22)18(24)17(19)20-25)16(9)8-3-1-2-4-15(8)30(26,27)28;/h1-7,24-25H,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O[Hg]c1c(O)c(I)cc2C(=C3C=C(I)C(=O)C=C3Oc12)c4ccccc4S(=O)(=O)[O-]"}, {"compound_id": 3443587, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID[4-(4-METHYPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "XIICUXNZYPXQRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23ClN4O5S/c1-17-4-6-19(7-5-17)32-39(37,38)20-10-8-18(9-11-20)31-28(36)23-16-33(13-14-34)26-21-3-2-12-30-25(21)24(29)15-22(26)27(23)35/h2-12,15-16,32,34H,13-14H2,1H3,(H,31,36)", "smiles": "Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(Cl)c5ncccc45)C3=O)cc2)cc1"}, {"compound_id": 3444893, "pref_name": "1,3-DIMETHYL-5-(4-(4-OXO-4H-CHROMEN-2-YL)BENZYLIDENE)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "GVYRQCWTKJTDFS-WJDWOHSUSA-N", "inchi": "InChI=1S/C21H16N2O4/c1-22-16(20(25)23(2)21(22)26)11-13-7-9-14(10-8-13)19-12-17(24)15-5-3-4-6-18(15)27-19/h3-12H,1-2H3/b16-11-", "smiles": "CN1C(=O)N(C)\\C(=C/c2ccc(cc2)C3=CC(=O)c4ccccc4O3)\\C1=O"}, {"compound_id": 3449008, "pref_name": "1-BENZYL-3-((2-CHLOROPHENYL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "NFEWELYMDNXMCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO2/c20-17-11-5-4-9-15(17)18(22)16-10-6-12-21(19(16)23)13-14-7-2-1-3-8-14/h1-5,7-9,11,16,18,22H,6,10,12-13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccccc3Cl"}, {"compound_id": 3229369, "pref_name": "7-METHOXYL-4-PHENYLCOUMARIN, 6-O-GLUCURONIDE", "inchikey": "BUAGEPZSSIYTQL-SXFAUFNYSA-N", "inchi": "InChI=1S/C22H20O10/c1-29-14-9-13-12(11(8-16(23)30-13)10-5-3-2-4-6-10)7-15(14)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22+/m0/s1", "smiles": "COc1cc2c(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c(cc(=O)o2)c1ccccc1"}, {"compound_id": 3207974, "pref_name": "4-CHLORO-1,3-DIOXOLAN-2-ONE", "inchikey": "OYOKPDLAMOMTEE-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3ClO3/c4-2-1-6-3(5)7-2/h2H,1H2", "smiles": "O=C1OCC(Cl)O1"}, {"compound_id": 3429776, "pref_name": "(-)-LIMONENE", "inchikey": "XMGQYMWWDOXHJM-SNVBAGLBSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1", "smiles": "CC(=C)[C@H]1CCC(=CC1)C"}, {"compound_id": 3202160, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 1,4-DIHYDROXY-, PHENYL ESTER", "inchikey": "XDUXGEPGVNWEBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O4/c18-15-10-14(16(19)13-9-5-4-8-12(13)15)17(20)21-11-6-2-1-3-7-11/h1-10,18-19H", "smiles": "Oc1c2ccccc2c(O)c(c1)C(=O)Oc1ccccc1"}, {"compound_id": 3460408, "pref_name": "1-(3-ETHYNYLPHENYL)-3-(4-(4-METHYLPIPERAZINE-1-CARBONYL)PHENYL)UREA", "inchikey": "TUVBQEPYLYTBOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O2/c1-3-16-5-4-6-19(15-16)23-21(27)22-18-9-7-17(8-10-18)20(26)25-13-11-24(2)12-14-25/h1,4-10,15H,11-14H2,2H3,(H2,22,23,27)", "smiles": "CN1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3cccc(c3)C#C)cc2"}, {"compound_id": 3252819, "pref_name": "5-NITRO-2-N-PROPYLAMINOPYRIDINE", "inchikey": "KZWODZHPEMBNTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O2/c1-2-5-9-8-4-3-7(6-10-8)11(12)13/h3-4,6H,2,5H2,1H3,(H,9,10)", "smiles": "CCCNc1[nH+]cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3222324, "pref_name": "N-(4-HYDROXYBUTYL)-N-METHYL-PERFLUOROHEPTANESULFONAMIDE", "inchikey": "PNBLAQHWLKUKEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12F15NO3S/c1-28(4-2-3-5-29)32(30,31)12(26,27)10(21,22)8(17,18)6(13,14)7(15,16)9(19,20)11(23,24)25/h29H,2-5H2,1H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCO"}, {"compound_id": 3219001, "pref_name": "N-(4-FLUOROPHENYL)-N-[1-(2-PHENYLETHYL)-4-PIPERIDYL] PROPANAMIDE", "inchikey": "KXUBAVLIJFTASZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3", "smiles": "CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F"}, {"compound_id": 3430376, "pref_name": "BAY-11-7085", "inchikey": "VHKZGNPOHPFPER-ONNFQVAWSA-N", "inchi": "InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4+", "smiles": "CC(C)(C)c1ccc(cc1)S(=O)(=O)\\C=C\\C#N"}, {"compound_id": 3429519, "pref_name": "(S)-2-(5-(3-(4-(5-(DIMETHYLCARBAMOYL)-4-METHYLTHIAZOL-2-YL)-2-METHOXYPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "ZJOFXAJCGLRQOX-IBGZPJMESA-N", "inchi": "InChI=1S/C28H32N2O6S/c1-17-26(28(33)30(2)3)37-27(29-17)20-8-11-23(24(15-20)34-4)36-13-5-12-35-21-9-10-22-18(14-21)6-7-19(22)16-25(31)32/h8-11,14-15,19H,5-7,12-13,16H2,1-4H3,(H,31,32)/t19-/m0/s1", "smiles": "COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(C)c(s4)C(=O)N(C)C"}, {"compound_id": 3231656, "pref_name": "A-ISOPROPYL-P-METHYLBENZYL ALCOHOL", "inchikey": "PKSSQQPDFFZHEU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O/c1-8(2)11(12)10-6-4-9(3)5-7-10/h4-8,11-12H,1-3H3", "smiles": "OC(C1=CC=C(C=C1)C)C(C)C"}, {"compound_id": 3445399, "pref_name": "4-(3-(4-(3-(5-(ETHOXYCARBONYL)-6-METHYL-4-(3-NITROPHENYL)-2-THIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-2-HYDROXYPROPOXY)BENZYLIDENE)THIOUREIDO)BENZOIC ACID", "inchikey": "NQQANSRZJGSUNA-MHDJOFBISA-N", "inchi": "InChI=1S/C32H31N5O8S2/c1-3-44-30(41)27-19(2)36(32(47)35-28(27)22-5-4-6-24(15-22)37(42)43)17-25(38)18-45-26-13-7-20(8-14-26)16-33-31(46)34-23-11-9-21(10-12-23)29(39)40/h4-16,25,28,38H,3,17-18H2,1-2H3,(H,34,46)(H,35,47)(H,39,40)/b33-16+", "smiles": "CCOC(=O)C1=C(C)N(CC(O)COc2ccc(\\C=N\\C(=S)Nc3ccc(cc3)C(=O)O)cc2)C(=S)NC1c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3217857, "pref_name": "PROP-1-ENYL PROPYL DISULPHIDE", "inchikey": "AAPBYIVJOWCMGH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3", "smiles": "S(SCCC)C=CC"}, {"compound_id": 3218660, "pref_name": "TETRASODIUM 4,4'-BIS[[P-[(P-SULPHONATOPHENYL)AZO]PHENYL]-N,N,O-AZOXY]STILBENE-2,2'-DISULPHONATE", "inchikey": "DPZSZYKUTXQFLL-UHFFFAOYSA-J", "inchi": "InChI=1/C38H28N8O14S4.4Na/c47-45(43-31-9-5-27(6-10-31)39-41-29-13-19-35(20-14-29)61(49,50)51)33-17-3-25(37(23-33)63(55,56)57)1-2-26-4-18-34(24-38(26)64(58,59)60)46(48)44-32-11-7-28(8-12-32)40-42-30-15-21-36(22-16-30)62(52,53)54;;;;/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4/rC38H24N8Na4O14S4/c47-61-65(53,54)35-19-13-29(14-20-35)41-39-27-5-9-31(10-6-27)43-45(51)33-17-3-25(37(23-33)67(57,58)63-49)1-2-26-4-18-34(24-38(26)68(59,60)64-50)46(52)44-32-11-7-28(8-12-32)40-42-30-15-21-36(22-16-30)66(55,56)62-48/h1-24H", "smiles": "[Na]OS(=O)(=O)c1ccc(cc1)N=Nc2ccc(cc2)N=N(=O)c3ccc(C=Cc4ccc(cc4S(=O)(=O)O[Na])N(=O)=Nc5ccc(cc5)N=Nc6ccc(cc6)S(=O)(=O)O[Na])c(c3)S(=O)(=O)O[Na]"}, {"compound_id": 3213956, "pref_name": "ALRESTATIN", "inchikey": "GCUCIFQCGJIRNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)", "smiles": "O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O"}, {"compound_id": 3193390, "pref_name": "4-[[4-(BENZOYLAMINO)-2-METHOXY-5-METHYLPHENYL]AZO]-N-(4-CHLOROPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "JTOWFLLZNQATAY-UHFFFAOYSA-N", "inchi": "InChI=1/C32H25ClN4O4/c1-19-16-27(28(41-2)18-26(19)35-31(39)20-8-4-3-5-9-20)36-37-29-24-11-7-6-10-21(24)17-25(30(29)38)32(40)34-23-14-12-22(33)13-15-23/h3-18,38H,1-2H3,(H,34,40)(H,35,39)", "smiles": "O=C(NC1=CC(OC)=C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C(Cl)C=C4)C=C1C)C=5C=CC=CC5"}, {"compound_id": 3449927, "pref_name": "4-(ISOPROPYLCARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL DIMETHYLSULFAMATE", "inchikey": "XXYBPTSIRGYXCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N4O4S/c1-7(2)11-9(15)8-6-14(5)12-10(8)18-19(16,17)13(3)4/h6-7H,1-5H3,(H,11,15)", "smiles": "CC(C)NC(=O)c1cn(C)nc1OS(=O)(=O)N(C)C"}, {"compound_id": 3219504, "pref_name": "3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPYL PALMITATE", "inchikey": "VURIDHCIBBJUDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)26-19-21(16-22,17-23)18-24/h22-24H,2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO"}, {"compound_id": 3454002, "pref_name": "4-(3-CHLOROBENZYLOXY)BENZIMIDAMIDE HYDROCHLORIDE", "inchikey": "KVOITJNCJDKDMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O.ClH/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17;/h1-8H,9H2,(H3,16,17);1H", "smiles": "Cl.NC(=N)c1ccc(OCc2cccc(Cl)c2)cc1"}, {"compound_id": 3458501, "pref_name": "(S)-METHYL 2-(3-(4-HYDROXY-3-METHOXYPHENYL)ACRYLAMIDO)-3-(1H-INDOL-3-YL)PROPANOATE", "inchikey": "XFDGIORGEGQOTR-LNENJAERSA-N", "inchi": "InChI=1S/C22H22N2O5/c1-28-20-11-14(7-9-19(20)25)8-10-21(26)24-18(22(27)29-2)12-15-13-23-17-6-4-3-5-16(15)17/h3-11,13,18,23,25H,12H2,1-2H3,(H,24,26)/b10-8+/t18-/m0/s1", "smiles": "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)\\C=C\\c3ccc(O)c(OC)c3"}, {"compound_id": 3452632, "pref_name": "N'-(FURAN-2-YLMETHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "LLNSITDIEOHSJM-YIXHJXPBSA-N", "inchi": "InChI=1S/C9H5F3N4O2S/c10-9(11,12)7-6(19-16-14-7)8(17)15-13-4-5-2-1-3-18-5/h1-4H,(H,15,17)/b13-4+", "smiles": "FC(F)(F)c1nnsc1C(=O)N\\N=C\\c2occc2"}, {"compound_id": 3253137, "pref_name": "2-[(4-ETHOXYPHENYL)AZO]-1-NAPHTHOL", "inchikey": "VAZSTSILCJFPMW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N2O2/c1-2-22-15-10-8-14(9-11-15)19-20-17-12-7-13-5-3-4-6-16(13)18(17)21/h3-12,21H,2H2,1H3", "smiles": "OC1=C(N=NC2=CC=C(OCC)C=C2)C=CC=3C=CC=CC13"}, {"compound_id": 3441588, "pref_name": "(Z)-13-(HEXADECYLOXYIMINO)AZACYCLOHEXADECAN-2-ONE", "inchikey": "OYYPSNJILCVPQY-MEIHLTSWSA-N", "inchi": "InChI=1S/C31H60N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-29-35-33-30-25-21-18-15-12-13-16-19-22-27-31(34)32-28-24-26-30/h2-29H2,1H3,(H,32,34)/b33-30-", "smiles": "CCCCCCCCCCCCCCCCO\\N=C/1\\CCCCCCCCCCC(=O)NCCC1"}, {"compound_id": 2123502, "pref_name": "CLONIDINE HYDROCHLORIDE", "inchikey": "ZNIFSRGNXRYGHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2N3.ClH/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9;/h1-3H,4-5H2,(H2,12,13,14);1H", "smiles": "Cl.Clc1cccc(Cl)c1NC1=NCCN1"}, {"compound_id": 3227977, "pref_name": "1,6-HEPTADIEN-4-OL, 4-METHYL-", "inchikey": "WAXJJHZQRWWQIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c1-4-6-8(3,9)7-5-2/h4-5,9H,1-2,6-7H2,3H3", "smiles": "CC(O)(CC=C)CC=C"}, {"compound_id": 3218614, "pref_name": "2,4-DIETHYLOCTANE-1,5-DIOL", "inchikey": "QDKYZXPQXKTGRB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O2/c1-4-7-12(14)11(6-3)8-10(5-2)9-13/h10-14H,4-9H2,1-3H3", "smiles": "OCC(CC)CC(CC)C(O)CCC"}, {"compound_id": 3206837, "pref_name": "NEOPSEUDOCOCAINE", "inchikey": "VNLZTPINKMHMPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO4/c1-3-11-23-19(22)17-15-10-9-14(20(15)2)12-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,14-17H,3,9-12H2,1-2H3/t14-,15+,16-,17-/m0/s1", "smiles": "CCCOC(=O)[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3"}, {"compound_id": 2320667, "pref_name": "CRENIGACESTAT", "inchikey": "YCBAQKQAINQRFW-UGSOOPFHSA-N", "inchi": "InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1", "smiles": "C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21"}, {"compound_id": 3198780, "pref_name": "1H-INDOLE-3-ACETONITRILE", "inchikey": "DMCPFOBLJMLSNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2", "smiles": "C1=CC=C2C(=C1)C(=CN2)CC#N"}, {"compound_id": 3241555, "pref_name": "(E)-HEX-4-EN-1-OL", "inchikey": "VTIODUHBZHNXFP-NSCUHMNNSA-N", "inchi": "InChI=1/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3", "smiles": "CC=CCCCO"}, {"compound_id": 3204364, "pref_name": "1-PROPANESULFONIC ACID, 3-[ETHYL(3-METHYLPHENYL)AMINO]-", "inchikey": "IBSUMVZKDLDAEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO3S/c1-3-13(8-5-9-17(14,15)16)12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16)", "smiles": "CCN(CCCS(=O)(=O)O)c1cccc(C)c1"}, {"compound_id": 3194035, "pref_name": "DIACENAPHTHO[1,2-B:1',2'-D]THIOPHENE", "inchikey": "RSYZJSLQEJIVSN-UHFFFAOYSA-N", "inchi": "InChI=1/C24H12S/c1-5-13-7-3-11-17-19(13)15(9-1)21-22-16-10-2-6-14-8-4-12-18(20(14)16)24(22)25-23(17)21/h1-12H", "smiles": "S1C=2C=3C=CC=C4C=CC=C(C43)C2C5=C1C=6C=CC=C7C=CC=C5C76"}, {"compound_id": 3452434, "pref_name": "6-[7-(DIETHYLAMINO)-2-OXO-2H-CHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-[N-(DIMETHYLAMINOMETHINO)]SULFONAMIDO-5-CARBALDEHYDEOXIME", "inchikey": "BQCPSMIESWQJRY-LCHFAGMQSA-N", "inchi": "InChI=1S/C21H23N7O5S2/c1-5-27(6-2)14-8-7-13-9-15(19(29)33-17(13)10-14)18-16(11-22-30)28-20(24-18)34-21(25-28)35(31,32)23-12-26(3)4/h7-12,30H,5-6H2,1-4H3/b22-11+,23-12+", "smiles": "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4sc(nn4c3\\C=N\\O)S(=O)(=O)\\N=C\\N(C)C"}, {"compound_id": 3261262, "pref_name": "10-HYDROXY-AMITRIPTYLINE", "inchikey": "GHWBJXOKAFHZAI-ATVHPVEESA-N", "smiles": "CN(C)CCC=C/1c2ccccc2CC(O)c3ccccc13"}, {"compound_id": 3220054, "pref_name": "5-[(3-IODO-2-PROPYNYL)OXY]-2-(METHYLTHIO)PYRIMIDINE", "inchikey": "AKZAGHOFDGJXCC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7IN2OS/c1-13-8-10-5-7(6-11-8)12-4-2-3-9/h5-6H,4H2,1H3", "smiles": "IC#CCOC1=CN=C(N=C1)SC"}, {"compound_id": 3250161, "pref_name": "(S)-VENLAFAXINE", "inchikey": "PNVNVHUZROJLTJ-MRXNPFEDSA-N", "inchi": "InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m1/s1", "smiles": "CN(C)C[C@H](c1ccc(cc1)OC)C1(CCCCC1)O"}, {"compound_id": 3438537, "pref_name": "N-(3-METHYLPHENYL)-2-(5-NITRO-2-OXO-1,2-DIHYDRO-3HINDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "JGYMRQIRFVFHBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N5O3S/c1-9-3-2-4-10(7-9)17-16(25)20-19-14-12-8-11(21(23)24)5-6-13(12)18-15(14)22/h2-8H,1H3,(H2,17,20,25)(H,18,19,22)", "smiles": "Cc1cccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccc(cc23)[N+](=O)[O-])c1"}, {"compound_id": 3193831, "pref_name": "PYRIDINE, 5-AMINO-2-METHOXY-", "inchikey": "UUVDJIWRSIJEBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3", "smiles": "COc1ncc(N)cc1"}, {"compound_id": 3244696, "pref_name": "1H,1H,10H,10H-PERFLUORODECANE-1,10-DIOL", "inchikey": "NSKCTPBWPZPFHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6F16O2/c11-3(12,1-27)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2-28/h27-28H,1-2H2", "smiles": "OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO"}, {"compound_id": 3224650, "pref_name": "TRANS-(\u00b1)-2,4-DIMETHYL-2-PHENYL-1,3-DIOXOLANE", "inchikey": "CIHKNVXTQCYONS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-9-8-12-11(2,13-9)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "O1CC(OC1(C=2C=CC=CC2)C)C"}, {"compound_id": 2123727, "pref_name": "DIRITHROMYCIN", "inchikey": "WLOHNSSYAXHWNR-DWIOZXRMSA-N", "inchi": "InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O"}, {"compound_id": 3456494, "pref_name": "N-(4-(DIISOPROPYLCARBAMOYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "XDDMKWYRGORSKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23F2N3O3/c1-12(2)26(13(3)4)20(28)14-8-10-15(11-9-14)24-21(29)25-19(27)18-16(22)6-5-7-17(18)23/h5-13H,1-4H3,(H2,24,25,27,29)", "smiles": "CC(C)N(C(C)C)C(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3227357, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(2,5-DICHLOROPHENYL)AZO]-N-(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)-3-HYDROXY-", "inchikey": "NAEXAHVLTQKKCY-UHFFFAOYSA-N", "inchi": "InChI=1/C24H15Cl2N5O3/c25-13-5-7-17(26)19(10-13)30-31-21-15-4-2-1-3-12(15)9-16(22(21)32)23(33)27-14-6-8-18-20(11-14)29-24(34)28-18/h1-11,32H,(H,27,33)(H2,28,29,34)", "smiles": "O=C1NC2=CC=C(C=C2N1)NC(=O)C3=CC=4C=CC=CC4C(N=NC5=CC(Cl)=CC=C5Cl)=C3O"}, {"compound_id": 3202099, "pref_name": "6-(2-(2-ETHYL-4-METHYL-1H-IMIDAZOL-1-YL)ETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "QKCRGKWVRITBFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N7/c1-3-9-14-7(2)6-18(9)5-4-8-15-10(12)17-11(13)16-8/h6H,3-5H2,1-2H3,(H4,12,13,15,16,17)", "smiles": "CCc1nc(C)cn1CCc1nc(N)nc(N)n1"}, {"compound_id": 3245718, "pref_name": "MC-HARHAR", "inchikey": "FNBUXGYDJOQZPB-IBUOYHJBSA-N", "inchi": "InChI=1S/C51H79N13O12/c1-28(26-29(2)39(76-8)27-34-16-10-9-11-17-34)20-21-35-30(3)42(66)62-38(48(72)73)22-23-40(65)64(7)33(6)45(69)58-32(5)44(68)61-37(19-13-15-25-57-51(54)55)47(71)63-41(49(74)75)31(4)43(67)60-36(46(70)59-35)18-12-14-24-56-50(52)53/h9-11,16-17,20-21,26,29-32,35-39,41H,6,12-15,18-19,22-25,27H2,1-5,7-8H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,62,66)(H,63,71)(H,72,73)(H,74,75)(H4,52,53,56)(H4,54,55,57)/b21-20+,28-26+/t29-,30-,31-,32+,35-,36-,37-,38+,39-,41+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@H](C)C1=O)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3228419, "pref_name": "2-IMIDAZOLIDINETHIONE, 1,3-BIS(HYDROXYMETHYL)-", "inchikey": "QXYJLKUVMPXXKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O2S/c8-3-6-1-2-7(4-9)5(6)10/h8-9H,1-4H2", "smiles": "OCN1CCN(CO)C1=S"}, {"compound_id": 3219739, "pref_name": "2-[(2-ETHYL-6-METHYLPHENYL)AMINO]-1-PROPANOL", "inchikey": "ALFXNLHLMQREPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO/c1-4-11-7-5-6-9(2)12(11)13-10(3)8-14/h5-7,10,13-14H,4,8H2,1-3H3", "smiles": "CCc1cccc(C)c1NC(C)CO"}, {"compound_id": 3452935, "pref_name": "2-(4-METHOXYBENZYLIDENE)-7-METHYL-3-OXO-N,5-DIPHENYL-2,3-DIHYDRO-5H(1,3)OXAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "QDCHEOBAZSBCFB-QJOMJCCJSA-N", "inchi": "InChI=1S/C28H23N3O4/c1-18-24(26(32)30-21-11-7-4-8-12-21)25(20-9-5-3-6-10-20)31-27(33)23(35-28(31)29-18)17-19-13-15-22(34-2)16-14-19/h3-17,25H,1-2H3,(H,30,32)/b23-17-", "smiles": "COc1ccc(\\C=C\\2/OC3=NC(=C(C(N3C2=O)c4ccccc4)C(=O)Nc5ccccc5)C)cc1"}, {"compound_id": 3248878, "pref_name": "2-CYANO-3-(6-METHYLERGOLIN-8 BETA-YL)PROPIONAMIDE", "inchikey": "LVMVXZOPCAMYHC-QOAXCGLXSA-N", "inchi": "InChI=1S/C19H22N4O/c1-23-10-11(5-12(8-20)19(21)24)6-15-14-3-2-4-16-18(14)13(9-22-16)7-17(15)23/h2-4,9,11-12,15,17,22H,5-7,10H2,1H3,(H2,21,24)/t11-,12?,15-,17-/m1/s1", "smiles": "CN1C[C@H](CC(C#N)C(N)=O)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34"}, {"compound_id": 3428263, "pref_name": "TROPOLONE", "inchikey": "MDYOLVRUBBJPFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)", "smiles": "OC1=CC=CC=CC1=O"}, {"compound_id": 3429411, "pref_name": "5-HYDROXY-3-OXO-N,1,2-TRIPHENYL-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBOXAMIDE ", "inchikey": "WUGZVKFZFAGOLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N3O3/c26-20(23-16-10-4-1-5-11-16)19-21(27)24(17-12-6-2-7-13-17)25(22(19)28)18-14-8-3-9-15-18/h1-15,27H,(H,23,26)", "smiles": "OC1=C(C(=O)Nc2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4"}, {"compound_id": 3240044, "pref_name": "1-(2,4-DIMETHYLPHENYL)ETHANONE", "inchikey": "HSDSKVWQTONQBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3", "smiles": "CC(=O)c1c(C)cc(C)cc1"}, {"compound_id": 3431489, "pref_name": "7-METHYL-8-[3-(N4-2'-METHOXYPHENYL)-PIPERAZIN-N1-YL-PROPYL]-1,3-DIMETHYL-(1H,8H)-IMIDAZO[2,1-F]PURINE-2,4-DIONE ", "inchikey": "BIQBLMZWRXRLPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N7O3/c1-17-16-31-20-21(26(2)24(33)27(3)22(20)32)25-23(31)30(17)11-7-10-28-12-14-29(15-13-28)18-8-5-6-9-19(18)34-4/h5-6,8-9,16H,7,10-15H2,1-4H3", "smiles": "COc1ccccc1N2CCN(CCCn3c(C)cn4c5C(=O)N(C)C(=O)N(C)c5nc34)CC2"}, {"compound_id": 3233613, "pref_name": "BENZO[1,2-C:4,5-C']DIACRIDINE-6,9,15,18(5H,14H)-TETRONE", "inchikey": "KLCBMAACUWYFIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-19(13)29-23-17(25)11-9-15-21(23)27(33)16-10-12-18-24(22(16)28(15)34)30-20-8-4-2-6-14(20)26(18)32/h1-12H,(H,29,31)(H,30,32)", "smiles": "O=c1c2c([nH]c3c1ccc1c3C(=O)c3c(C1=O)c1c(cc3)c(=O)c3c([nH]1)cccc3)cccc2"}, {"compound_id": 3199429, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENE-5-CARBALDEHYDE", "inchikey": "GYCQGFPKRVWXQT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O/c12-6-8-4-7-5-11(8)10-3-1-2-9(7)10/h6-11H,1-5H2", "smiles": "O=CC1CC2CC1C3CCCC23"}, {"compound_id": 3450138, "pref_name": "1-(3-ISOBUTOXYPROPOXY)-4-NEOPENTYLBENZENE", "inchikey": "YAPZONGWUNHYFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O2/c1-15(2)14-19-11-6-12-20-17-9-7-16(8-10-17)13-18(3,4)5/h7-10,15H,6,11-14H2,1-5H3", "smiles": "CC(C)COCCCOc1ccc(CC(C)(C)C)cc1"}, {"compound_id": 3213569, "pref_name": "2,6-DIHYDROXY-N-(2-HYDROXYETHYL)BENZAMIDE", "inchikey": "CTNJTLPTCMTOSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4/c11-5-4-10-9(14)8-6(12)2-1-3-7(8)13/h1-3,11-13H,4-5H2,(H,10,14)", "smiles": "OCCNC(=O)c1c(O)cccc1O"}, {"compound_id": 3442044, "pref_name": "1-SEC-BUTYL-3-((3,5-DIMETHYLPHENYL)(HYDROXY)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "CJUOHZFIRFDANZ-NXVVXOECSA-N", "inchi": "InChI=1S/C17H21NO3/c1-5-12(4)18-9-14(19)15(17(18)21)16(20)13-7-10(2)6-11(3)8-13/h6-8,12,20H,5,9H2,1-4H3/b16-15-", "smiles": "CCC(C)N1CC(=O)\\C(=C(\\O)/c2cc(C)cc(C)c2)\\C1=O"}, {"compound_id": 3448016, "pref_name": "2,2-DICHLORO-N-(2-(5-CHLOROTHIOPHEN-2-YL)ETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "OACHGQWHNADBRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl3NOS/c1-3-12(8(2)13(12,15)16)11(18)17-7-6-9-4-5-10(14)19-9/h4-5,8H,3,6-7H2,1-2H3,(H,17,18)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2ccc(Cl)s2"}, {"compound_id": 3447371, "pref_name": "MUNRONIN E", "inchikey": "YFCUVAYFQIBMMW-TYHYTBNYSA-N", "inchi": "InChI=1S/C26H30O7/c1-8-15-11-17-26(32-17)13(2)20-21(22(25(15,26)7)30-14(3)27)31-18(28)9-10-24(20,6)16-12-19(29)33-23(16,4)5/h1,9-10,15-17,20-22H,2,11-12H2,3-7H3/t15-,16+,17-,20-,21-,22+,24+,25-,26-/m1/s1", "smiles": "CC(=O)O[C@H]1[C@@H]2OC(=O)C=C[C@@](C)([C@H]3CC(=O)OC3(C)C)[C@@H]2C(=C)[C@@]45O[C@@H]4C[C@@H](C#C)[C@]15C"}, {"compound_id": 3204771, "pref_name": "BENZENE, 1-NITRO-4-(PHENYLMETHOXY)-", "inchikey": "YOVUXLHIVNBVKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2", "smiles": "[O-][N+](=O)c1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3257123, "pref_name": "A-(4-BROMOPHENYL)-A-[2-(DIMETHYLAMINO)ETHYL]PYRIDINE-2-ACETONITRILE", "inchikey": "UINDKFQISUGHOO-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18BrN3/c1-21(2)12-10-17(13-19,16-5-3-4-11-20-16)14-6-8-15(18)9-7-14/h3-9,11H,10,12H2,1-2H3", "smiles": "N#CC(C1=NC=CC=C1)(C2=CC=C(Br)C=C2)CCN(C)C"}, {"compound_id": 3243873, "pref_name": "3-CHLORO-5-(TRIFLUOROMETHYL)ANILINE", "inchikey": "OVENUGPMQDFGLE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5ClF3N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2", "smiles": "FC(F)(F)C=1C=C(Cl)C=C(N)C1"}, {"compound_id": 2319426, "pref_name": "TETRAZEPAM", "inchikey": "IQWYAQCHYZHJOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3", "smiles": "CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21"}, {"compound_id": 3196482, "pref_name": "4H-PYRAN-4-ONE, 2-METHYL-6-PHENYL-", "inchikey": "PEYODCCEJQCEBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c1-9-7-11(13)8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3", "smiles": "CC1=CC(=O)C=C(O1)C1=CC=CC=C1"}, {"compound_id": 3221612, "pref_name": "1-DECANAMINE, N-DECYL-", "inchikey": "GMTCPFCMAHMEMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43N/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3", "smiles": "CCCCCCCCCCNCCCCCCCCCC"}, {"compound_id": 3258388, "pref_name": "BUPRANOLOL", "inchikey": "HQIRNZOQPUAHHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3", "smiles": "Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1"}, {"compound_id": 3433983, "pref_name": "2-(2-(DIETHOXYPHOSPHORYL)PHENOXY)-N'-(2-OXOINDOLIN-3-YLIDENE)ACETOHYDRAZONIC(DIETHYL PHOSPHORIC)ANHYDRIDE", "inchikey": "KONNSAMTJOHILU-ROMGYVFFSA-N", "inchi": "InChI=1S/C24H31N3O9P2/c1-5-32-37(29,33-6-2)21-16-12-11-15-20(21)31-17-22(36-38(30,34-7-3)35-8-4)26-27-23-18-13-9-10-14-19(18)25-24(23)28/h9-16H,5-8,17H2,1-4H3,(H,25,27,28)/b26-22-", "smiles": "CCOP(=O)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\COc3ccccc3P(=O)(OCC)OCC"}, {"compound_id": 3436914, "pref_name": "1-(2-(4-METHOXYPHENYL)-2-(2-PHENYLHYDRAZONO)ETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "PMPNECHSRJVYHI-XLNRJJMWSA-N", "inchi": "InChI=1S/C19H18N4O3/c1-26-16-9-7-14(8-10-16)17(22-21-15-5-3-2-4-6-15)13-23-12-11-18(24)20-19(23)25/h2-12,21H,13H2,1H3,(H,20,24,25)/b22-17-", "smiles": "COc1ccc(cc1)\\C(=N/Nc2ccccc2)\\CN3C=CC(=O)NC3=O"}, {"compound_id": 3459396, "pref_name": "N-(3-AMINOPROPYL)-9-BROMO-2-CHLORO-5-METHYL-5HINDOLO[2,3-B]QUINOLIN-11-AMINE", "inchikey": "NFOMQZYFCYFMCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20BrClN4/c1-25-16-6-4-12(21)10-14(16)18(23-8-2-7-22)17-13-9-11(20)3-5-15(13)24-19(17)25/h3-6,9-10,13,15,23H,2,7-8,22H2,1H3", "smiles": "CN1C2=NC3C=CC(=CC3C2=C(NCCCN)c4cc(Cl)ccc14)Br"}, {"compound_id": 3242523, "pref_name": "ANTHRAQUINONE", "inchikey": "RZVHIXYEVGDQDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H", "smiles": "C1=CC=CC2=C1C(C3=C(C2=O)C=CC=C3)=O"}, {"compound_id": 2318715, "pref_name": "DANTHRON", "inchikey": "QBPFLULOKWLNNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H", "smiles": "O=C1c2cccc(O)c2C(=O)c2c(O)cccc21"}, {"compound_id": 3237239, "pref_name": "BIS(2,4,6-TRIBROMOPHENYL) FUMARATE", "inchikey": "YLJNTEPTKSJUFE-OWOJBTEDSA-N", "inchi": "InChI=1/C16H6Br6O4/c17-7-3-9(19)15(10(20)4-7)25-13(23)1-2-14(24)26-16-11(21)5-8(18)6-12(16)22/h1-6H", "smiles": "O=C(OC=1C(Br)=CC(Br)=CC1Br)C=CC(=O)OC=2C(Br)=CC(Br)=CC2Br"}, {"compound_id": 2318658, "pref_name": "ALAGEBRIUM CHLORIDE", "inchikey": "MKOMESMZHZNBIZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H14NOS.ClH/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1", "smiles": "Cc1sc[n+](CC(=O)c2ccccc2)c1C.[Cl-]"}, {"compound_id": 3193459, "pref_name": "1(4H)-NAPHTHALENONE, 8-AMINO-2,6-DIBROMO-5-HYDROXY-4-IMINO-", "inchikey": "VSUFHHMQOAFXIU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6Br2N2O2/c11-3-1-5(13)7-8(9(3)15)6(14)2-4(12)10(7)16/h1-2,13,16H,14H2", "smiles": "O=C1C(Br)=CC(=N)C=2C(O)=C(Br)C=C(N)C12"}, {"compound_id": 3231684, "pref_name": "(-)-BETA-PINENE", "inchikey": "WTARULDDTDQWMU-IUCAKERBSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1", "smiles": "CC1(C)[C@@H]2C[C@H]1C(=C)CC2"}, {"compound_id": 3261226, "pref_name": "2-FORMYL-2-METHYLETHYL ACETATE", "inchikey": "NXAWYWHMPNQUJN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O3/c1-5(3-7)4-9-6(2)8/h3,5H,4H2,1-2H3", "smiles": "O=CC(C)COC(=O)C"}, {"compound_id": 3196877, "pref_name": "(9E,12Z)-9,12-TETRADECADIEN-1-OL", "inchikey": "IHRPKOQVBCPMQH-NDEAWQBTSA-N", "inchi": "InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-3,5-6,15H,4,7-14H2,1H3/b3-2-,6-5+", "smiles": "C/C=CC/C=C/CCCCCCCCO"}, {"compound_id": 3224986, "pref_name": "6,8-NONADIEN-2-ONE, 8-METHYL-5-(1-METHYLETHYL)-, (5S,6E)-", "inchikey": "PQDRXUSSKFWCFA-CFNZNRNTSA-N", "inchi": "InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+/t13-/m0/s1", "smiles": "CC(C)[C@H](CCC(C)=O)/C=C/C(C)=C"}, {"compound_id": 3238865, "pref_name": "2-METHYL-3-(METHYLTHIO)-5-(1-METHYLVINYL)CYCLOHEXYL ACETATE", "inchikey": "FLWPMNFORXDCSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2S/c1-8(2)11-6-12(15-10(4)14)9(3)13(7-11)16-5/h9,11-13H,1,6-7H2,2-5H3", "smiles": "O=C(OC1CC(C(=C)C)CC(SC)C1C)C"}, {"compound_id": 3453389, "pref_name": "N-(2,4-DICHLOROBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "FZEJAMVQTHOYQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Cl2N2O/c11-8-2-1-7(9(12)5-8)6-14-10-13-3-4-15-10/h1-2,5H,3-4,6H2,(H,13,14)", "smiles": "Clc1ccc(CNC2=NCCO2)c(Cl)c1"}, {"compound_id": 3206954, "pref_name": "1,2,4,5-TETRABROMOBENZENE", "inchikey": "QCKHVNQHBOGZER-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Br4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H", "smiles": "Brc1cc(Br)c(Br)cc1Br"}, {"compound_id": 3251619, "pref_name": "BETA(1,3)-GLUCAN", "inchikey": "FYGDTMLNYKFZSV-WFYNLLPOSA-N", "inchi": "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15?,16+,17+,18+/m1/s1", "smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O"}, {"compound_id": 3201775, "pref_name": "2-[(4-METHOXYPHENYL)METHYLAMINO]ETHANOL", "inchikey": "MPKJAXONTJGSCI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO2/c1-11(7-8-12)9-3-5-10(13-2)6-4-9/h3-6,12H,7-8H2,1-2H3", "smiles": "OCCN(C1=CC=C(OC)C=C1)C"}, {"compound_id": 3205566, "pref_name": "METHYL (METHYLTHIO)ACETATE", "inchikey": "HZYCAKGEXXKCDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3", "smiles": "COC(=O)CSC"}, {"compound_id": 3253382, "pref_name": "THIOPHENE, 3-METHYL-", "inchikey": "QENGPZGAWFQWCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3", "smiles": "Cc1cscc1"}, {"compound_id": 3452741, "pref_name": "2-(5-(3-(PYRIDIN-2-YLIMINO)BUTANAMIDO)-1,3,4-THIADIAZOL-2-YL)PHENYL ACETATE", "inchikey": "RZRHRQKFTFZTKD-CIAFOILYSA-N", "inchi": "InChI=1S/C19H17N5O3S/c1-12(21-16-9-5-6-10-20-16)11-17(26)22-19-24-23-18(28-19)14-7-3-4-8-15(14)27-13(2)25/h3-10H,11H2,1-2H3,(H,22,24,26)/b21-12+", "smiles": "CC(=O)Oc1ccccc1c2nnc(NC(=O)C\\C(=N\\c3ccccn3)\\C)s2"}, {"compound_id": 3252742, "pref_name": "CYTIDINE, CYCLIC 3',5'-(HYDROGEN PHOSPHATE), MONOSODIUM SALT", "inchikey": "WCPTXJJVVDAEMW-XVFCMESISA-N", "inchi": "InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1", "smiles": "NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3CO[P](O)(=O)O[C@H]3[C@H]2O"}, {"compound_id": 3245791, "pref_name": "3,5,5-TRIMETHYLCYCLOHEX-2-ENE-1-CARBALDEHYDE", "inchikey": "YONAHFYUNJWCOX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-8-4-9(7-11)6-10(2,3)5-8/h4,7,9H,5-6H2,1-3H3", "smiles": "O=CC1C=C(C)CC(C)(C)C1"}, {"compound_id": 3447467, "pref_name": "1-METHYLAMINO-2-NITRO-1-[{(2-METHOXY)TETRAHYDRO-3-FURYL}METHYLAMINO]ETHYLENE", "inchikey": "JRFLBJOMTPPIPQ-SOFGYWHQSA-N", "inchi": "InChI=1S/C9H17N3O4/c1-10-8(6-12(13)14)11-5-7-3-4-16-9(7)15-2/h6-7,9-11H,3-5H2,1-2H3/b8-6+", "smiles": "CN\\C(=C/[N+](=O)[O-])\\NCC1CCOC1OC"}, {"compound_id": 3248615, "pref_name": "2-(4-(HYDROXYAMINO)PHENYL)-1-OCTADECYL-1H-BENZIMIDAZOLE-5-SULPHONIC ACID", "inchikey": "CEMPPTOFZHZONA-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H47N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-23-22-28(39(36,37)38)25-29(30)32-31(34)26-18-20-27(33-35)21-19-26/h18-23,25,33,35H,2-17,24H2,1H3,(H,36,37,38)", "smiles": "CCCCCCCCCCCCCCCCCCn1c2ccc(cc2nc1c1ccc(NO)cc1)S(=O)(=O)O"}, {"compound_id": 3446953, "pref_name": "3-(3,5-DIFLUOROBENZYLOXY)-N-ETHYL-1-METHYL-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "RXPWTWSSTDWLSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21F2N3O2/c1-4-6-22(5-2)17(23)15-10-21(3)20-16(15)24-11-12-7-13(18)9-14(19)8-12/h7-10H,4-6,11H2,1-3H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCc2cc(F)cc(F)c2"}, {"compound_id": 3436430, "pref_name": "1,4-BIS(5[HYDRAZINOCARBONYLMETHYLTHIO]-4-PHENYL-1,2,4 TRIAZOL-3-YL)BUTANE", "inchikey": "LACLFZWKJKOFBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N10O2S2/c25-27-21(35)15-37-23-31-29-19(33(23)17-9-3-1-4-10-17)13-7-8-14-20-30-32-24(38-16-22(36)28-26)34(20)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16,25-26H2,(H,27,35)(H,28,36)", "smiles": "NNC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)NN)n2c3ccccc3)n1c4ccccc4"}, {"compound_id": 3212474, "pref_name": "1,3-PROPANEDIOL 2-((BENZOYLOXYL)METHYL)-2-METHYL-DIBENZOATE", "inchikey": "PJLLCGNQPWXWGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24O6/c1-26(17-30-23(27)20-11-5-2-6-12-20,18-31-24(28)21-13-7-3-8-14-21)19-32-25(29)22-15-9-4-10-16-22/h2-16H,17-19H2,1H3", "smiles": "CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1"}, {"compound_id": 3448270, "pref_name": "2-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-5-PROPYLTHIO-1,3,4-THIADIAZOLE", "inchikey": "CIJHSNYEVCZKLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClN4S2/c1-4-6-17-11-14-13-10(18-11)9-8(12)7(5-2)15-16(9)3/h4-6H2,1-3H3", "smiles": "CCCSc1nnc(s1)c2c(Cl)c(CC)nn2C"}, {"compound_id": 3439802, "pref_name": "8-(2-FLUOROBENZYLOXY)-5,6-DIHYDRO-4HBENZO[F][1,2,4]TRIAZOLO[4,3-A]AZEPINE", "inchikey": "KYYDZIAGAZXSAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16FN3O/c19-16-6-2-1-4-14(16)11-23-15-8-9-17-13(10-15)5-3-7-18-21-20-12-22(17)18/h1-2,4,6,8-10,12H,3,5,7,11H2", "smiles": "Fc1ccccc1COc2ccc3c(CCCc4nncn34)c2"}, {"compound_id": 3248904, "pref_name": "E-10-HYDROXY-NORTRIPTYLINE", "inchikey": "VAGXZGJKNUNLHK-WJDWOHSUSA-N", "inchi": "InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3/b16-11-", "smiles": "CNCC/C=C1/c2ccccc2CC(c2ccccc12)O"}, {"compound_id": 3205588, "pref_name": "ISO-C13 ALCOHOL, 14 EO", "inchikey": "GYDMCDULQDTEAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H84O15/c1-41(2)11-9-7-5-3-4-6-8-10-13-43-15-17-45-19-21-47-23-25-49-27-29-51-31-33-53-35-37-55-39-40-56-38-36-54-34-32-52-30-28-50-26-24-48-22-20-46-18-16-44-14-12-42/h41-42H,3-40H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3448983, "pref_name": "3-(4-FLUOROPHENYL)-1,1-DIMETHYLUREA", "inchikey": "GNIZUUCYAIPGKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11FN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)", "smiles": "CN(C)C(=O)Nc1ccc(F)cc1"}, {"compound_id": 3438552, "pref_name": "(E)-3-(3-BROMO-2-HYDROXYL-4,6-DIMETHOXYPHENYL)-3-(2,4-DICHLOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "WAJMOPIKYDYGAR-GQCTYLIASA-N", "inchi": "InChI=1S/C17H13BrCl2O4/c1-23-13-8-14(24-2)16(18)17(22)15(13)12(21)6-4-9-3-5-10(19)7-11(9)20/h3-8,22H,1-2H3/b6-4+", "smiles": "COc1cc(OC)c(C(=O)\\C=C\\c2ccc(Cl)cc2Cl)c(O)c1Br"}, {"compound_id": 2131269, "pref_name": "AZD5672", "inchikey": "QOSMEMHKXNNIGG-SSEXGKCCSA-N", "inchi": "InChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-5-7-29(8-6-23)42(2,38)39)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-9-17-35(18-10-24)43(3,40)41/h5-8,20-22,24,28,30H,4,9-19H2,1-3H3/t30-/m1/s1", "smiles": "CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1"}, {"compound_id": 3227784, "pref_name": "2,2,4,4,6,14-HEXAMETHYL-6-[(TRIMETHYLSILYL)OXY]-3,5,10,13-TETRAOXA-2,4,6-TRISILAPENTADECAN-15-YL ACETATE", "inchikey": "CAUQMHXYANAMBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H46O7Si4/c1-18(17-23-19(2)20)22-15-14-21-13-12-16-30(11,25-28(6,7)8)26-29(9,10)24-27(3,4)5/h18H,12-17H2,1-11H3", "smiles": "CC(COC(C)=O)OCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C"}, {"compound_id": 3212577, "pref_name": "DIETHYL 3-OXOHEPTANEDIOATE", "inchikey": "RTMQRCLOAACETL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O5/c1-3-15-10(13)7-5-6-9(12)8-11(14)16-4-2/h3-8H2,1-2H3", "smiles": "O=C(OCC)CC(=O)CCCC(=O)OCC"}, {"compound_id": 3233225, "pref_name": "METHYL BUTYL DISULFIDE", "inchikey": "ABUPWXCYFWRZKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12S2/c1-3-4-5-7-6-2/h3-5H2,1-2H3", "smiles": "CCCCSSC"}, {"compound_id": 3236737, "pref_name": "PHENYL (CHLOROFORMYL)PHENYLACETATE", "inchikey": "MCVBDJMXSHYJAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11ClO3/c16-14(17)13(11-7-3-1-4-8-11)15(18)19-12-9-5-2-6-10-12/h1-10,13H", "smiles": "O=C(Cl)C(C(=O)OC=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3216073, "pref_name": "(Z)-OCT-3-ENE", "inchikey": "YCTDZYMMFQCTEO-ALCCZGGFSA-N", "inchi": "InChI=1/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3", "smiles": "CCCCC=C/CC"}, {"compound_id": 3193079, "pref_name": "2,4-DIBROMO-1-[(1-METHOXY-1-METHYLETHOXY)METHYL]BENZENE", "inchikey": "OBRFLJMWDIKZJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14Br2O2/c1-11(2,14-3)15-7-8-4-5-9(12)6-10(8)13/h4-6H,7H2,1-3H3", "smiles": "COC(C)(C)OCc1ccc(Br)cc1Br"}, {"compound_id": 3435014, "pref_name": "3-((4-CHLOROPHENYLSULFONYL)METHYL)-N4,N5-BIS(2-METHOXYETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "CEDNTIYKRRFAEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClN3O7S/c1-27-9-7-20-17(23)15-14(22-29-16(15)18(24)21-8-10-28-2)11-30(25,26)13-5-3-12(19)4-6-13/h3-6H,7-11H2,1-2H3,(H,20,23)(H,21,24)", "smiles": "COCCNC(=O)c1onc(CS(=O)(=O)c2ccc(Cl)cc2)c1C(=O)NCCOC"}, {"compound_id": 3215234, "pref_name": "BENZYL SUCCINIMIDO CARBONATE", "inchikey": "MJSHDCCLFGOEIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO5/c14-10-6-7-11(15)13(10)18-12(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2", "smiles": "O=C(OCc1ccccc1)ON1C(=O)CCC1=O"}, {"compound_id": 3243752, "pref_name": "3-TERT-BUTYL-5-METHYLPYROCATECHOL", "inchikey": "YKYXORJDSTUCTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-7-5-8(11(2,3)4)10(13)9(12)6-7/h5-6,12-13H,1-4H3", "smiles": "Cc1cc(c(O)c(O)c1)C(C)(C)C"}, {"compound_id": 3216565, "pref_name": "[1-(2-AMINOETHYL)PIPERIDIN-4-YL] (4-FLUOROPHENYL) KETONE", "inchikey": "VWLIPIMEJFEFNR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19FN2O/c15-13-3-1-11(2-4-13)14(18)12-5-8-17(9-6-12)10-7-16/h1-4,12H,5-10,16H2", "smiles": "O=C(C1=CC=C(F)C=C1)C2CCN(CCN)CC2"}, {"compound_id": 3254391, "pref_name": "ISOPROPYLTHIOPHENE", "inchikey": "LOXBELRNKUFSRD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10S/c1-6(2)7-4-3-5-8-7/h3-6H,1-2H3", "smiles": "S1C=CC=C1C(C)C"}, {"compound_id": 2324204, "pref_name": "ARSENIC TRIOXIDE", "inchikey": "KTTMEOWBIWLMSE-UHFFFAOYSA-N", "inchi": "InChI=1S/As4O6/c5-1-6-3-8-2(5)9-4(7-1)10-3", "smiles": "O1[As]2O[As]3O[As]1O[As](O2)O3"}, {"compound_id": 2324432, "pref_name": "MOTOLIMOD", "inchikey": "QSPOQCXMGPDIHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30)", "smiles": "CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1"}, {"compound_id": 3230083, "pref_name": "S-ETHYL CHLOROTHIOFORMIC ACID", "inchikey": "QCMHWZUFWLOOGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClOS/c1-2-6-3(4)5/h2H2,1H3", "smiles": "CCSC(Cl)=O"}, {"compound_id": 3198895, "pref_name": "8-OXOOCT-4-ENOIC ACID", "inchikey": "BESKFJNLFBROGY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O3/c9-7-5-3-1-2-4-6-8(10)11/h1-2,7H,3-6H2,(H,10,11)", "smiles": "O=CCCC=CCCC(=O)O"}, {"compound_id": 3457053, "pref_name": "6-(TERT-BUTYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "VNOLHSCCZKZXID-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3S2/c1-10(2,3)15-9-7-5-6-8(11-9)14-16(4,12)13/h5-7H,1-4H3", "smiles": "CC(C)(C)Sc1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3229361, "pref_name": "HEXYLOXIRANE", "inchikey": "NJWSNNWLBMSXQR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-2-3-4-5-6-8-7-9-8/h8H,2-7H2,1H3", "smiles": "O1CC1CCCCCC"}, {"compound_id": 3453784, "pref_name": "N'-BUTOXY-N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)FORMIMIDAMIDE", "inchikey": "OFPQTFMYTRBPBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16Cl2N2O/c1-3-5-7-19-18-10-17-11-8-13(15)12(6-4-2)14(16)9-11/h2,8-10H,3,5-7H2,1H3,(H,17,18)", "smiles": "CCCCO\\N=C\\Nc1cc(Cl)c(CC#C)c(Cl)c1"}, {"compound_id": 3193685, "pref_name": "4-FLUORO-2-METHYLANISOLE", "inchikey": "QXOBYWRKNIDHJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9FO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,1-2H3", "smiles": "COc1ccc(F)cc1C"}, {"compound_id": 3232525, "pref_name": "CYCLOPROPANECARBOXYLIC ACID, 2-[1-(3,3-DIMETHYLCYCLOHEXYL)ETHOXY]-2-METHYLPROPYL ESTER", "inchikey": "BZLYOWSSNHNYKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O3/c1-13(15-7-6-10-17(2,3)11-15)21-18(4,5)12-20-16(19)14-8-9-14/h13-15H,6-12H2,1-5H3/t13-,15-/m1/s1", "smiles": "CC(C1CCCC(C1)(C)C)OC(C)(C)COC(=O)C2CC2"}, {"compound_id": 3217239, "pref_name": "1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 6-AMINO-", "inchikey": "SSMIFVHARFVINF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)", "smiles": "Nc1ccc2c(=O)[nH]c(=O)c3c2c1ccc3"}, {"compound_id": 3454073, "pref_name": "N'-ETHOXY-N-(3-ETHYLPHENYL)FORMIMIDAMIDE", "inchikey": "DARBMMDPQJDGOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-3-10-6-5-7-11(8-10)12-9-13-14-4-2/h5-9H,3-4H2,1-2H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1cccc(CC)c1"}, {"compound_id": 3427280, "pref_name": "4-AMINO-[1,2]NAPHTHOQUINONE", "inchikey": "IGONFFFOEMASIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5H,11H2", "smiles": "NC1=CC(=O)C(=O)c2ccccc12"}, {"compound_id": 3256837, "pref_name": "LEUPRORELIN", "inchikey": "GFIJNRVAKGFPGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)", "smiles": "CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1"}, {"compound_id": 3441777, "pref_name": "2-(P-TOLYL)-1,4-BENZOQUINONE", "inchikey": "RGVRHOACBLJGAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2/c1-9-2-4-10(5-3-9)12-8-11(14)6-7-13(12)15/h2-8H,1H3", "smiles": "Cc1ccc(cc1)C2=CC(=O)C=CC2=O"}, {"compound_id": 3430102, "pref_name": "BLENOXANE ", "inchikey": "OYVAGSVQBOHSSS-UAPAGMARSA-O", "inchi": "InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1", "smiles": "C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCC[S+](C)C"}, {"compound_id": 3217994, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2-PHENYL-", "inchikey": "MFUPLJQNEXUUDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-9H", "smiles": "O=C1N(C(=O)c2ccccc12)c1ccccc1"}, {"compound_id": 2318982, "pref_name": "CETRIMIDE", "inchikey": "CXRFDZFCGOPDTD-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1", "smiles": "CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]"}, {"compound_id": 3458848, "pref_name": "3-(4-METHOXYPHENYL)-4-((2-(2-NITROPHENYL)-1H-BENZO[D]IMIDAZOL-1-YL)METHYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "LPSGGORVNDPNAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N5O5/c1-32-16-12-10-15(11-13-16)27-21(23(29)33-25-27)14-26-20-9-5-3-7-18(20)24-22(26)17-6-2-4-8-19(17)28(30)31/h2-13H,14H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5ccccc5[N+](=O)[O-]"}, {"compound_id": 3228118, "pref_name": "N2-[(PHENYLMETHOXY)CARBONYL]-L-GLUTAMINE", "inchikey": "JIMLDJNLXLMGLX-JTQLQIEISA-N", "inchi": "InChI=1/C13H16N2O5/c14-11(16)7-6-10(12(17)18)15-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,19)(H,17,18)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCC(=O)N"}, {"compound_id": 3253819, "pref_name": "2-PYREN-1-YLETHYL HYDROGEN SULFATE", "inchikey": "YPIDVHOTOYRMEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O4S/c19-23(20,21)22-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9H,10-11H2,(H,19,20,21)", "smiles": "c1cc2ccc3ccc(CCOS(=O)(=O)O)c4ccc(c1)c2c34"}, {"compound_id": 3203872, "pref_name": "1-(3,4-BIS(1-METHYLETHYL)PHENYL)ETHAN-1-ONE", "inchikey": "ZDINBUUATIMDHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-9(2)13-7-6-12(11(5)15)8-14(13)10(3)4/h6-10H,1-5H3", "smiles": "CC(C)c1c(cc(cc1)C(=O)C)C(C)C"}, {"compound_id": 3426889, "pref_name": "CINNAMIC ACID", "inchikey": "WBYWAXJHAXSJNI-VOTSOKGWSA-N", "inchi": "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+", "smiles": "OC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3426714, "pref_name": "THIAZOLE", "inchikey": "FZWLAAWBMGSTSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H", "smiles": "c1cscn1"}, {"compound_id": 3430312, "pref_name": "2-(4-(METHYLSULFONYL)PHENYL)-N-((5-METHYLTHIOPHEN-2-YL)METHYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "SMTBZOBLEASWDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16F3N3O2S2/c1-11-3-6-13(27-11)10-22-16-9-15(18(19,20)21)23-17(24-16)12-4-7-14(8-5-12)28(2,25)26/h3-9H,10H2,1-2H3,(H,22,23,24)", "smiles": "Cc1ccc(CNc2cc(nc(n2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)s1"}, {"compound_id": 3239211, "pref_name": "OLPIMEDONE", "inchikey": "SFRKFKTUSAUZMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2OS/c1-5-4-6(10)9-2-3-11-7(9)8-5/h5H,2-4H2,1H3", "smiles": "CC1CC(=O)N2CCSC2=N1"}, {"compound_id": 3231097, "pref_name": "3,6-DICHLOROPHTHALIC ANHYDRIDE", "inchikey": "HEGLMCPFDADCAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl2O3/c9-3-1-2-4(10)6-5(3)7(11)13-8(6)12/h1-2H", "smiles": "Clc1ccc(Cl)c2c1C(=O)OC2=O"}, {"compound_id": 3457727, "pref_name": "4-(4-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YLAMINO)-N,N-DIETHYLBENZENESULFONAMIDE", "inchikey": "NQIYAEQYNSJUOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N5O4S/c1-3-26(4-2)31(28,29)18-12-10-17(11-13-18)23-21-22-14-19(25-27)20(24-21)30-15-16-8-6-5-7-9-16/h10-14,16H,3-9,15H2,1-2H3,(H,22,23,24)", "smiles": "CCN(CC)S(=O)(=O)c1ccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)cc1"}, {"compound_id": 3447370, "pref_name": "MUNRONIN F", "inchikey": "JFTDXHGGRUSWJT-YBEVKQJRSA-N", "inchi": "InChI=1S/C25H30O9/c1-11-18-19(32-16(27)7-8-23(18,5)14-10-17(28)34-22(14,3)4)20(31-12(2)26)24(6)13(21(29)30)9-15-25(11,24)33-15/h7-8,13-15,18-20H,1,9-10H2,2-6H3,(H,29,30)/t13-,14-,15+,18+,19+,20-,23-,24+,25+/m0/s1", "smiles": "CC(=O)O[C@H]1[C@@H]2OC(=O)C=C[C@@](C)([C@H]3CC(=O)OC3(C)C)[C@@H]2C(=C)[C@@]45O[C@@H]4C[C@@H](C(=O)O)[C@]15C"}, {"compound_id": 3262378, "pref_name": "4-METHYLHEXANAL", "inchikey": "GIGNTOMJQYNUNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-3-7(2)5-4-6-8/h6-7H,3-5H2,1-2H3", "smiles": "CCC(C)CCC=O"}, {"compound_id": 3247362, "pref_name": "3-ETHYL-2-METHYLPENTANE", "inchikey": "DUPUVYJQZSLSJB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18/c1-5-8(6-2)7(3)4/h7-8H,5-6H2,1-4H3", "smiles": "CCC(CC)C(C)C"}, {"compound_id": 3431398, "pref_name": "(E)-3-(4-BROMOPHENYL)-N-(2-HYDROXYETHYL)ACRYLAMIDE", "inchikey": "GNWTXAXQGOPWSM-ZZXKWVIFSA-N", "inchi": "InChI=1S/C11H12BrNO2/c12-10-4-1-9(2-5-10)3-6-11(15)13-7-8-14/h1-6,14H,7-8H2,(H,13,15)/b6-3+", "smiles": "OCCNC(=O)\\C=C\\c1ccc(Br)cc1"}, {"compound_id": 3227693, "pref_name": "TETRAZOL-5-YLAMINE", "inchikey": "ULRPISSMEBPJLN-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)", "smiles": "Nc1n[nH]nn1"}, {"compound_id": 3441945, "pref_name": "METHYL 2-(2-TERT-BUTYL-1-(3,5-DIMETHYLBENZOYL)-2-(4-ETHYLBENZOYL)HYDRAZINYLTHIOOXY)BENZOATE", "inchikey": "UEDJXTNGSFXYKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N2O5S/c1-8-22-13-15-23(16-14-22)27(33)31(30(4,5)6)32(28(34)24-18-20(2)17-21(3)19-24)38-37-26-12-10-9-11-25(26)29(35)36-7/h9-19H,8H2,1-7H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2ccccc2C(=O)OC)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3260173, "pref_name": "TERT-BUTYL [R-(R*,S*)]-[1-[[(2,5-DIOXOPYRROLIDIN-1-YL)OXY]CARBONYL]-2-HYDROXYPROPYL]CARBAMATE", "inchikey": "AHKOXQQXRXTKKD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20N2O7/c1-7(16)10(14-12(20)21-13(2,3)4)11(19)22-15-8(17)5-6-9(15)18/h7,10,16H,5-6H2,1-4H3,(H,14,20)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)ON1C(=O)CCC1=O)C(O)C"}, {"compound_id": 3433328, "pref_name": "3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-6-(2-(TRIFLUOROMETHOXY)PHENYL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "URSWFTUIYIOZEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N6OS2/c1-6-9(25-21-17-6)10-18-19-12-22(10)20-11(24-12)7-4-2-3-5-8(7)23-13(14,15)16/h2-5,12,19H,1H3", "smiles": "Cc1nnsc1C2=NNC3SC(=NN23)c4ccccc4OC(F)(F)F"}, {"compound_id": 3451852, "pref_name": "N-(2-CHLOROPHENYL)-2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)ACETAMIDE", "inchikey": "KFHYVGSWXRQAHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN4O3S/c1-12-19-18(13-7-3-6-10-16(13)28(26,27)23(19)2)22-24(12)11-17(25)21-15-9-5-4-8-14(15)20/h3-10H,11H2,1-2H3,(H,21,25)", "smiles": "CN1c2c(C)n(CC(=O)Nc3ccccc3Cl)nc2c4ccccc4S1(=O)=O"}, {"compound_id": 3260242, "pref_name": "3-NONANONE", "inchikey": "IYTXKIXETAELAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3", "smiles": "CCCCCCC(=O)CC"}, {"compound_id": 3237164, "pref_name": "TAXINE I", "inchikey": "ZJHORUWDAUIHTD-SXZASWAZSA-N", "inchi": "InChI=1S/C37H49NO10/c1-20-27(42)19-37(44)33(46-23(4)40)31-21(2)28(48-29(43)18-26(38(9)10)25-14-12-11-13-15-25)16-17-36(31,8)34(47-24(5)41)32(45-22(3)39)30(20)35(37,6)7/h11-15,26,28,31-34,44H,2,16-19H2,1,3-10H3/t26-,28+,31+,32-,33+,34+,36-,37-/m1/s1", "smiles": "CC1=C2[C@H]([C@@H]([C@]3(C)CC[C@@H](C(=C)[C@H]3[C@@H]([C@](CC1=O)(C2(C)C)O)OC(=O)C)OC(=O)C[C@H](c1ccccc1)N(C)C)OC(=O)C)OC(=O)C"}, {"compound_id": 3205380, "pref_name": "5-METHYLBENZOFURAN", "inchikey": "KCZQNAOFWQGLCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6H,1H3", "smiles": "Cc1cc2c(occ2)cc1"}, {"compound_id": 2322410, "pref_name": "AUS-131", "inchikey": "ADFCQWZHKCXPAJ-GFCCVEGCSA-N", "inchi": "InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1", "smiles": "Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1"}, {"compound_id": 3206512, "pref_name": "ALPHA,ALPHA,4-TRIMETHYLCYCLOHEXYLMETHYL PROPANOATE", "inchikey": "YNOVKKTULYUOOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h10-11H,5-9H2,1-4H3/t10-,11-", "smiles": "CCC(=O)OC(C)(C)C1CCC(C)CC1"}, {"compound_id": 3428549, "pref_name": "5,7-DIBENZYL-4,4-DIOXO-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": 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"InChI=1S/C17H26O2/c1-2-3-4-5-9-14-17(18)19-15-10-13-16-11-7-6-8-12-16/h6-8,11-12H,2-5,9-10,13-15H2,1H3", "smiles": "CCCCCCCC(=O)OCCCc1ccccc1"}, {"compound_id": 3211516, "pref_name": "2-(N-ETHYLANILINO)ETHYL CARBANILATE", "inchikey": "HCTKHJQOFVNFCC-UHFFFAOYSA-N", "inchi": "InChI=1/C17H20N2O2/c1-2-19(16-11-7-4-8-12-16)13-14-21-17(20)18-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3,(H,18,20)", "smiles": "O=C(OCCN(C=1C=CC=CC1)CC)NC=2C=CC=CC2"}, {"compound_id": 3428063, "pref_name": "(E)-3-(3-AMINO-4-METHOXY-PHENYL)-2-(3,4,5-TRIMETHOXY-PHENYL)-ACRYLONITRILE ", "inchikey": "NBGTZBKNZLIMFN-AUWJEWJLSA-N", "inchi": "InChI=1S/C19H20N2O4/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-10H,21H2,1-4H3/b14-7-", "smiles": "COc1ccc(\\C=C(\\C#N)/c2cc(OC)c(OC)c(OC)c2)cc1N"}, {"compound_id": 3428176, "pref_name": "N-(4-(3-BROMOPHENYLAMINO)-3-CYANO-7-METHOXYQUINOLIN-6-YL)-4-MORPHOLINOBUT-2-ENAMIDE ", "inchikey": "XXOLFZCJKCTSFL-ZZXKWVIFSA-N", "inchi": 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"pref_name": "N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)-N-P-TOLYLACETAMIDE", "inchikey": "HPVHMNRPWZUAGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F3N2O3/c1-9-4-6-11(7-5-9)20(3)12(21)8-22-14-10(2)13(19-23-14)15(16,17)18/h4-7H,8H2,1-3H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2ccc(C)cc2"}, {"compound_id": 3255231, "pref_name": "1,3,5-TRI-TERT-BUTYLBENZENE", "inchikey": "GUFMBISUSZUUCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3", "smiles": "CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3432628, "pref_name": "S,S,S,-TRIBUTYLPHOSPHOROTRITHIOATE", "inchikey": "ZOKXUAHZSKEQSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3", "smiles": "CCCCSP(=O)(SCCCC)SCCCC"}, {"compound_id": 3448235, "pref_name": "5-METHYL-2-(3-(METHYLTHIO)PROPIONYL)-3(2H)-ISOXAZOLONE", "inchikey": "BDYGAPGDIHEDJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3S/c1-6-5-8(11)9(12-6)7(10)3-4-13-2/h5H,3-4H2,1-2H3", "smiles": "CSCCC(=O)N1OC(=CC1=O)C"}, {"compound_id": 3428862, "pref_name": "N-[4-(3-BUTYL-5-CARBOXYMETHYLSULFANYL-[1,2,4]TRIAZOL-4-YLMETHYL)-PHENYL]-PHTHALAMIC ACID ", "inchikey": "ZRIBFKOEXSAQKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N4O5S/c1-2-3-8-19-25-26-23(33-14-20(28)29)27(19)13-15-9-11-16(12-10-15)24-21(30)17-6-4-5-7-18(17)22(31)32/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,24,30)(H,28,29)(H,31,32)", "smiles": "CCCCc1nnc(SCC(=O)O)n1Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2"}, {"compound_id": 3231235, "pref_name": "N-[4-CHLORO-2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-5-[(2-METHOXYETHYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "IEGIWVASZVOXOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16Cl2N6O6/c1-9(26)21-14-8-13(20-3-4-31-2)11(18)7-15(14)22-23-17-12(19)5-10(24(27)28)6-16(17)25(29)30/h5-8,20H,3-4H2,1-2H3,(H,21,26)", "smiles": "O=C(NC1=CC(NCCOC)=C(Cl)C=C1N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C"}, {"compound_id": 3235087, "pref_name": "PIPERIDINE, 4,4'-(1,3-PROPANEDIYL)BIS[1-METHYL-", "inchikey": "JWOTWWORMYMZCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30N2/c1-16-10-6-14(7-11-16)4-3-5-15-8-12-17(2)13-9-15/h14-15H,3-13H2,1-2H3", "smiles": "CN1CCC(CCCC2CCN(C)CC2)CC1"}, {"compound_id": 3232901, "pref_name": "4-(2-CARBOXYVINYL)BENZOIC ACID", "inchikey": "HAEJSGLKJYIYTB-ZZXKWVIFSA-N", "inchi": "InChI=1/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)", "smiles": "O=C(O)C=CC1=CC=C(C=C1)C(=O)O"}, {"compound_id": 3214312, "pref_name": "4-(2,2-DIPHENYLETHENYL)-N,N-DIPHENYLANILINE", "inchikey": "NIZIGUQDQIALBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H25N/c1-5-13-27(14-6-1)32(28-15-7-2-8-16-28)25-26-21-23-31(24-22-26)33(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-25H", "smiles": "C(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1"}, {"compound_id": 3261423, "pref_name": "BENZENAMINE, 4-(2,6-DIPHENYL-4-PYRIDINYL)-N,N-DIMETHYL-", "inchikey": "NWKIYBPNACDLOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N2/c1-27(2)23-15-13-19(14-16-23)22-17-24(20-9-5-3-6-10-20)26-25(18-22)21-11-7-4-8-12-21/h3-18H,1-2H3", "smiles": "CN(C)c1ccc(cc1)c1cc(nc(c1)c1ccccc1)c1ccccc1"}, {"compound_id": 3435321, "pref_name": "(E,E)-8,10-DODECADIENYL TRIFLUOROMETHYL KETONE", "inchikey": "KIDZHAYBFBUNRV-MQQKCMAXSA-N", "inchi": "InChI=1S/C13H19F3O/c1-2-3-4-5-6-7-8-9-10-11-12(17)13(14,15)16/h2-5H,6-11H2,1H3/b3-2+,5-4+", "smiles": "C\\C=C\\C=C\\CCCCCCC(=O)C(F)(F)F"}, {"compound_id": 3430502, "pref_name": "WARANGALONE", "inchikey": "HGHOPAZIUPORIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3", "smiles": "CC(=CCc1c2OC=C(C(=O)c2c(O)c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C"}, {"compound_id": 3249012, "pref_name": "OCTADECANAMIDE, N-[3-[BIS(2-HYDROXYETHYL)AMINO]PROPYL]-", "inchikey": "RUBMRRHXTTXPMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(30)26-19-17-20-27(21-23-28)22-24-29/h28-29H,2-24H2,1H3,(H,26,30)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCN(CCO)CCO"}, {"compound_id": 3437248, "pref_name": "4-(6-(((6-FLUOROPYRIDIN-3-YL)METHYL)(METHYL)AMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE", "inchikey": "HMZHPHGBIKGUQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15FN6/c1-26(13-15-4-7-18(21)23-11-15)20-9-8-19-24-12-17(27(19)25-20)16-5-2-14(10-22)3-6-16/h2-9,11-12H,13H2,1H3", "smiles": "CN(Cc1ccc(F)nc1)c2ccc3ncc(c4ccc(cc4)C#N)n3n2"}, {"compound_id": 3247866, "pref_name": "CHLOROFLUOROMETHANE", "inchikey": "XWCDCDSDNJVCLO-UHFFFAOYSA-N", "inchi": "InChI=1/CH2ClF/c2-1-3/h1H2", "smiles": "FCCl"}, {"compound_id": 3428131, "pref_name": "METHYLPARABEN", "inchikey": "LXCFILQKKLGQFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3", "smiles": "COC(=O)c1ccc(O)cc1"}, {"compound_id": 3441233, "pref_name": "ETHYL 5-(3-(2-CHLOROPHENYL)THIOUREIDO)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "KAUPTOXLJQZXIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN4O2S/c1-2-20-12(19)8-7-15-18-11(8)17-13(21)16-10-6-4-3-5-9(10)14/h3-7H,2H2,1H3,(H3,15,16,17,18,21)", "smiles": "CCOC(=O)c1cn[nH]c1NC(=S)Nc2ccccc2Cl"}, {"compound_id": 3454869, "pref_name": "4-METHYL-N-(2-METHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "NUBVUAYTDDQPJH-WUKNDPDISA-N", "inchi": "InChI=1S/C16H15N3S/c1-12-8-10-14(11-9-12)17-16-18-15(19(2)20-16)13-6-4-3-5-7-13/h3-11H,1-2H3/b17-16+", "smiles": "CN1S\\C(=N\\c2ccc(C)cc2)\\N=C1c3ccccc3"}, {"compound_id": 3252344, "pref_name": "ETHANONE, 1-[3-(TRIFLUOROMETHYL)PHENYL]-", "inchikey": "ABXGMGUHGLQMAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3", "smiles": "CC(=O)c1cccc(c1)C(F)(F)F"}, {"compound_id": 3204903, "pref_name": "5-(HYDROXYMETHYL)FURAN-2-CARBONITRILE", "inchikey": "XAOLIZQQNMUXQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO2/c7-3-5-1-2-6(4-8)9-5/h1-2,8H,4H2", "smiles": "OCc1ccc(o1)C#N"}, {"compound_id": 3254669, "pref_name": "2,2-DIMETHYLPROPANE-1,3-DIYL DIHEXAHYDROPHTHALATE", "inchikey": "LVWXDAKREBYHNB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H32O8/c1-20(2,12-28-17(24)15-9-5-4-8-14(15)16(22)23)13-29-19(27)21(18(25)26)10-6-3-7-11-21/h14-15H,3-13H2,1-2H3,(H,22,23)(H,25,26)", "smiles": "O=C(O)C1CCCCC1C(=O)OCC(C)(C)COC(=O)C2(C(=O)O)CCCCC2"}, {"compound_id": 3208394, "pref_name": "4-IODOPHENETOLE", "inchikey": "VSIIHWOJPSSIDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9IO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3", "smiles": "CCOc1ccc(I)cc1"}, {"compound_id": 3199695, "pref_name": "SODIUM 2-[(1-ETHYL-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-3-PYRIDYL)AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "XHRNRARJDZOGPN-UHFFFAOYSA-M", "inchi": "InChI=1/C18H17N3O5S.Na/c1-3-21-15(22)10-11(2)16(18(21)23)20-19-14-9-8-12-6-4-5-7-13(12)17(14)27(24,25)26;/h4-10,23H,3H2,1-2H3,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=C1C=C(C(N=NC=2C=CC=3C=CC=CC3C2S(=O)(=O)[O-])=C(O)N1CC)C"}, {"compound_id": 2127882, "pref_name": "PORFIROMYCIN", "inchikey": "HRHKSTOGXBBQCB-VFWICMBZSA-N", "inchi": "InChI=1S/C16H20N4O5/c1-6-10(17)13(22)9-7(5-25-15(18)23)16(24-3)14-8(19(14)2)4-20(16)11(9)12(6)21/h7-8,14H,4-5,17H2,1-3H3,(H2,18,23)/t7-,8+,14+,16-,19?/m1/s1", "smiles": "CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C"}, {"compound_id": 3251093, "pref_name": "PIVMECILLINAM", "inchikey": "NPGNOVNWUSPMDP-HLLBOEOZSA-N", "inchi": "InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1", "smiles": "CC(C)(C)C(=O)OCOC(=O)C1N2[C@H](SC1(C)C)[C@H](N=CN1CCCCCC1)C2=O"}, {"compound_id": 3207068, "pref_name": "CYPHENOTHRIN", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3", "smiles": "CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C"}, {"compound_id": 3427043, "pref_name": "RHEIN", "inchikey": "FCDLCPWAQCPTKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)", "smiles": "OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1"}, {"compound_id": 3246114, "pref_name": "2,5-PYRROLIDINEDIONE, 1-[[(1,1-DIMETHYLETHOXY)CARBONYL]OXY]-", "inchikey": "VTGFSVGZCYYHLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO5/c1-9(2,3)14-8(13)15-10-6(11)4-5-7(10)12/h4-5H2,1-3H3", "smiles": "CC(C)(C)OC(=O)ON1C(=O)CCC1=O"}, {"compound_id": 3447736, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-(2,4-DICHLOROPHENYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "VUPSAAMXSCKYHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2F3N3O2/c1-26-9-13(16(27)24-15-6-5-11(19)8-14(15)20)17(25-26)28-12-4-2-3-10(7-12)18(21,22)23/h2-9H,1H3,(H,24,27)", "smiles": "Cn1cc(C(=O)Nc2ccc(Cl)cc2Cl)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3202559, "pref_name": "4-BROMO-1H-INDOLE", "inchikey": "GRJZJFUBQYULKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H", "smiles": "Brc1cccc2[nH]ccc12"}, {"compound_id": 3223700, "pref_name": "ELATIDINE", "inchikey": "XZSQNXIGZNSTEE-FQCWPTJPSA-N", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)CO"}, {"compound_id": 3243924, "pref_name": "CHITIN", "inchikey": "OVRNDRQMDRJTHS-WTZNIHQSSA-N", "inchi": "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4?,5?,6?,7?,8-/m1/s1", "smiles": "O=C(NC1COC(CO)C(O)C1O)C"}, {"compound_id": 3242768, "pref_name": "BUTYL CYCLOHEX-3-ENE-1-CARBOXYLATE", "inchikey": "QEMXXENZTVUGPT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-5,10H,2-3,6-9H2,1H3", "smiles": "O=C(OCCCC)C1CC=CCC1"}, {"compound_id": 3200050, "pref_name": "ISOIMPERATORIN", "inchikey": "IGWDEVSBEKYORK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3", "smiles": "CC(C)=CCOC1=C2C=CC(=O)OC2=CC2=C1C=CO2"}, {"compound_id": 3460540, "pref_name": "N-(2-METHYLPHENYL)-2-[(2-OXO-3-(4-METHYLPHENYL)-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "CNWCIQGKEMWEPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N5O2S/c1-16-11-13-18(14-12-16)23-25(33)29-24-19-8-4-6-10-21(19)28-26(31(24)30-23)34-15-22(32)27-20-9-5-3-7-17(20)2/h3-14H,15H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1)C2=NN3C(=Nc4ccccc4C3=NC2=O)SCC(=O)Nc5ccccc5C"}, {"compound_id": 3428036, "pref_name": "3-(3,4-DIHYDRO-1H-PYRAZINO[1,2-B]ISOQUINOLIN-2(6H,11H,11AH)-YL)-N-PHENYLPROPANAMIDE ", "inchikey": "HKLZAQJPWYRGFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O/c25-21(22-19-8-2-1-3-9-19)10-11-23-12-13-24-15-18-7-5-4-6-17(18)14-20(24)16-23/h1-9,20H,10-16H2,(H,22,25)", "smiles": "O=C(CCN1CCN2Cc3ccccc3CC2C1)Nc4ccccc4"}, {"compound_id": 3219804, "pref_name": "4-BROMOBENZOIC ACID", "inchikey": "TUXYZHVUPGXXQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)", "smiles": "OC(=O)c1ccc(Br)cc1"}, {"compound_id": 3213162, "pref_name": "MAGNESIUM 9,10-EPOXYOCTADECANOATE", "inchikey": "MOGLZRQEPQIMMX-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H34O3.Mg/c2*1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20;/h2*16-17H,2-15H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Mg+2].O=C([O-])CCCCCCCC1OC1CCCCCCCC.O=C([O-])CCCCCCCC1OC1CCCCCCCC"}, {"compound_id": 3193469, "pref_name": "2-[2-[(1-OXO-2-PROPENYL)OXY]ETHOXY]ETHYL 2-(4-CHLOROBENZOYL)BENZOATE", "inchikey": "KBWZQMFOIHPJGO-UHFFFAOYSA-N", "inchi": "InChI=1/C21H19ClO6/c1-2-19(23)27-13-11-26-12-14-28-21(25)18-6-4-3-5-17(18)20(24)15-7-9-16(22)10-8-15/h2-10H,1,11-14H2", "smiles": "O=C(OCCOCCOC(=O)C=1C=CC=CC1C(=O)C2=CC=C(Cl)C=C2)C=C"}, {"compound_id": 3456455, "pref_name": "5-(((6-CHLOROPYRIDIN-3-YL)METHYL)(ETHYL)AMINO)-1,2-DIMETHYL-4-NITRO-3-PROPOXY-2,3-DIHYDRO-1H-PYRROL-2-OL", "inchikey": "ZSYFDJMHUUBBIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClN4O4/c1-5-9-26-15-14(22(24)25)16(20(4)17(15,3)23)21(6-2)11-12-7-8-13(18)19-10-12/h7-8,10,15,23H,5-6,9,11H2,1-4H3", "smiles": "CCCOC1C(=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1(C)O)[N+](=O)[O-]"}, {"compound_id": 2320922, "pref_name": "HOMATROPINE HYDROBROMIDE", "inchikey": "DWSGTFTVBLXELC-RDYJJYPNSA-N", "inchi": "InChI=1S/C16H21NO3.BrH/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;/h2-6,12-15,18H,7-10H2,1H3;1H/t12-,13+,14+,15?;", "smiles": "Br.CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2"}, {"compound_id": 3216651, "pref_name": "N-(2,3-EPOXYPROPYL)-N-ETHYLANILINE", "inchikey": "VRCFZKKIBKCDQH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO/c1-2-12(8-11-9-13-11)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3", "smiles": "O1CC1CN(C=2C=CC=CC2)CC"}, {"compound_id": 3451823, "pref_name": "1-[(2E)-3-[1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL]PROP-2-ENOYL]-4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZINE", "inchikey": "UKBOBSNAMPPDOW-IZZDOVSWSA-N", "inchi": "InChI=1S/C28H24F3N5O/c29-28(30,31)23-7-9-24(10-8-23)34-16-18-35(19-17-34)26(37)11-6-22-20-36(25-4-2-1-3-5-25)33-27(22)21-12-14-32-15-13-21/h1-15,20H,16-19H2/b11-6+", "smiles": "FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)\\C=C\\c3cn(nc3c4ccncc4)c5ccccc5"}, {"compound_id": 3246855, "pref_name": "CARBAMIC CHLORIDE, DIPHENYL-", "inchikey": "XNBKKRFABABBPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNO/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "ClC(=O)N(c1ccccc1)c1ccccc1"}, {"compound_id": 3228614, "pref_name": "IMOLAMINE", "inchikey": "MGSPDRWOUCPKNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4O/c1-3-17(4-2)10-11-18-13(16-19-14(18)15)12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3", "smiles": "CCN(CC)CCn1c(noc1=N)-c1ccccc1"}, {"compound_id": 3193551, "pref_name": "4,4'-[(5-BUTANOYL-2,4,6-TRIHYDROXY-1,3-PHENYLENE)BIS(METHYLENE)]BIS(2-BUTANOYL-3,5-DIHYDROXY-6,6-DIMETHYLCYCLOHEXA-2,4-DIEN-1-ONE)", "inchikey": "FRTCWDLFHSMTNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-46H,8-15H2,1-7H3", "smiles": "CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O"}, {"compound_id": 3457615, "pref_name": "2-(3-(4-(BENZO[D]THIAZOL-2-YL)PIPERAZIN-1-YL)PROPYLTHIO)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "XLUWOZFLJHNZGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5OS2/c1-2-7-17(8-3-1)20-24-25-22(28-20)29-16-6-11-26-12-14-27(15-13-26)21-23-18-9-4-5-10-19(18)30-21/h1-5,7-10H,6,11-16H2", "smiles": "C(CSc1oc(nn1)c2ccccc2)CN3CCN(CC3)c4nc5ccccc5s4"}, {"compound_id": 3238614, "pref_name": "(E)-2-(3,3-DIMETHYLCYCLOHEXYLIDENE)ETHYL ACETATE", "inchikey": "VETKXRAMNAWPAN-IZZDOVSWSA-N", "inchi": "InChI=1/C12H20O2/c1-10(13)14-8-6-11-5-4-7-12(2,3)9-11/h6H,4-5,7-9H2,1-3H3", "smiles": "O=C(OCC=C1CCCC(C)(C)C1)C"}, {"compound_id": 3232905, "pref_name": "N-[2-[(2-HYDROXYETHYL)AMINO]ETHYL]ISOOCTADECANAMIDE HYDROXYACETATE", "inchikey": "ZSNDZDQBWDNNSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46N2O2/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)24-18-17-23-19-20-25/h21,23,25H,3-20H2,1-2H3,(H,24,26)", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)NCCNCCO.CC(O)=O"}, {"compound_id": 3197468, "pref_name": "NANDROLONE LAURATE", "inchikey": "OXXNTXVXBWLYQE-PVHICTMWSA-N", "inchi": "InChI=1/C30H48O3/c1-3-4-5-6-7-8-9-10-11-12-29(32)33-28-18-17-27-26-15-13-22-21-23(31)14-16-24(22)25(26)19-20-30(27,28)2/h21,24-28H,3-20H2,1-2H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C)CCCCCCCCCCC"}, {"compound_id": 3236748, "pref_name": "2-[2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY]ETHANOL", "inchikey": "LBCZOTMMGHGTPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCO"}, {"compound_id": 3256567, "pref_name": "(2Z,4E)-(\u00b1)-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID", "inchikey": "QMVSVDPAWIVPNR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h6,10-13H,5,7-9H2,1-4H3,(H,16,17)", "smiles": "O=C(O)C=C(C=CCC(C)CCCC(C)C)C"}, {"compound_id": 3450839, "pref_name": "2-TERT-BUTYL-4-METHYL-N-(5-(PERFLUOROETHYL)-1,3,4-THIADIAZOL-2-YL)THIAZOLE-5-CARBOXAMIDE", "inchikey": "DPTHXCSJJKRPBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13F5N4OS2/c1-5-6(24-8(19-5)11(2,3)4)7(23)20-10-22-21-9(25-10)12(14,15)13(16,17)18/h1-4H3,(H,20,22,23)", "smiles": "Cc1nc(sc1C(=O)Nc2nnc(s2)C(F)(F)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3211923, "pref_name": "NAPHTHALENE, 1,2,8-TRIMETHYL-", "inchikey": "BVGOHNFOXOLDAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-9-7-8-12-6-4-5-10(2)13(12)11(9)3/h4-8H,1-3H3", "smiles": "Cc1cccc2c1c(C)c(C)cc2"}, {"compound_id": 3447117, "pref_name": "2-(1-(4-FLUOROPHENYL)-2-NITROETHYL)-5-NITROISOINDOLINE-1,3-DIONE ", "inchikey": "SOBYUXMRNYFSBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11FN2O6/c18-10-3-1-9(2-4-10)14(8-19(23)24)15-16(21)12-6-5-11(20(25)26)7-13(12)17(15)22/h1-7,14-15H,8H2", "smiles": "[O-][N+](=O)CC(C1C(=O)c2ccc(cc2C1=O)[N+](=O)[O-])c3ccc(F)cc3"}, {"compound_id": 3200419, "pref_name": "2,2-DIPHENYLACETYL CHLORIDE", "inchikey": "MSYLETHDEIJMAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H", "smiles": "ClC(=O)C(c1ccccc1)c1ccccc1"}, {"compound_id": 3193659, "pref_name": "OCTADECANOIC ACID, TRIDECYL ESTER", "inchikey": "GKAVWWCJCPVMNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H62O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31(32)33-30-28-26-24-22-20-14-12-10-8-6-4-2/h3-30H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC"}, {"compound_id": 3450366, "pref_name": "N-(4-NITRO-2-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "NCSTXAZGMCHNLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N2O4S/c14-13(15,16)11-8-9(18(19)20)6-7-12(11)17-23(21,22)10-4-2-1-3-5-10/h1-8,17H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2ccccc2)c(c1)C(F)(F)F"}, {"compound_id": 3228519, "pref_name": "BIS(2-AMINOETHYL) DODECYL PHOSPHATE", "inchikey": "JRTPEOMCPOZXQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H37N2O4P/c1-2-3-4-5-6-7-8-9-10-11-14-20-23(19,21-15-12-17)22-16-13-18/h2-18H2,1H3", "smiles": "CCCCCCCCCCCCOP(=O)(OCCN)OCCN"}, {"compound_id": 3235088, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 3-[(4-AMINOPHENYL)AZO]-4,5-DIHYDROXY-", "inchikey": "IWOSIGNANKUKIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O8S2/c17-9-1-3-10(4-2-9)18-19-15-13(29(25,26)27)6-8-5-11(28(22,23)24)7-12(20)14(8)16(15)21/h1-7,18,20H,17H2,(H,22,23,24)(H,25,26,27)/b19-15-", "smiles": "Nc1ccc(N/N=C/2C(=O)c3c(cc(cc3O)S(=O)(=O)O)C=C2S(=O)(=O)O)cc1"}, {"compound_id": 3443192, "pref_name": "3-(N,N-DIMETHYLAMINOETHYL)-1H-PYRROLO[3,2-C]PYRIDINE", "inchikey": "QQRZEUWHGIIAAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3/c1-14(2)6-4-9-7-13-11-3-5-12-8-10(9)11/h3,5,7-8,13H,4,6H2,1-2H3", "smiles": "CN(C)CCc1c[nH]c2ccncc12"}, {"compound_id": 3253550, "pref_name": "TERT-BUTYLACRYLAMIDE", "inchikey": "XFHJDMUEHUHAJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9)", "smiles": "CC(C)(C)NC(=O)C=C"}, {"compound_id": 3435754, "pref_name": "N-(4-BROMOPHENYL)BENZAMIDE", "inchikey": "RAVWHRINPHQUMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10BrNO/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h1-9H,(H,15,16)", "smiles": "Brc1ccc(NC(=O)c2ccccc2)cc1"}, {"compound_id": 2127099, "pref_name": "KETOROLAC", "inchikey": "OZWKMVRBQXNZKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)", "smiles": "O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O"}, {"compound_id": 3224987, "pref_name": "4-PIPERIDINOL, 1-METHYL-", "inchikey": "BAUWRHPMUVYFOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO/c1-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3", "smiles": "CN1CCC(O)CC1"}, {"compound_id": 3228368, "pref_name": "C.I. PIGMENT BLUE 62", "inchikey": "HDIHQTDEAZYIGX-UHFFFAOYSA-P", "inchi": "InChI=1S/2C33H39N3.6CN.2Cu.Fe/c2*1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;6*1-2;;;/h2*11-24H,6-10H2,1-5H3;;;;;;;;;/q;;6*-1;2*+1;+2/p+2", "smiles": "CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C4=CC=CC=C14.CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C4=CC=CC=C14.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Cu+].[Cu+]"}, {"compound_id": 3455200, "pref_name": "N-((3,5-DICHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENYL)(METHYL)CARBAMOYL)-2,6-DIFLUORO-N-METHYLBENZAMIDE", "inchikey": "KFHOXPKBALTWOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13Cl3F5N3O3/c1-32(21(35)33(2)20(34)17-15(26)4-3-5-16(17)27)11-7-12(23)18(13(24)8-11)36-19-14(25)6-10(9-31-19)22(28,29)30/h3-9H,1-2H3", "smiles": "CN(C(=O)N(C)c1cc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c(Cl)c1)C(=O)c3c(F)cccc3F"}, {"compound_id": 3230770, "pref_name": "BETA-ALANINE", "inchikey": "UCMIRNVEIXFBKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)", "smiles": "NCCC(O)=O"}, {"compound_id": 3228238, "pref_name": "PHENYLSULPHONYL ISOCYANATE", "inchikey": "UJYAZVSPFMJCLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO3S/c9-6-8-12(10,11)7-4-2-1-3-5-7/h1-5H", "smiles": "O=C=NS(=O)(=O)c1ccccc1"}, {"compound_id": 3238735, "pref_name": "1,3-CYCLOHEXANEDIONE, 5-PHENYL-", "inchikey": "UPPYKNLSSLIIAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2", "smiles": "C1C(CC(=O)CC1=O)C2=CC=CC=C2"}, {"compound_id": 3454000, "pref_name": "4-(BENZYLOXY)BENZIMIDAMIDE HYDROCHLORIDE", "inchikey": "YYXKRNUJMKSJMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O.ClH/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11;/h1-9H,10H2,(H3,15,16);1H", "smiles": "Cl.NC(=N)c1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3202271, "pref_name": "GLUCOBERTEROIN (5-METHYLTHIOPENTYL-GS)", "inchikey": "MEFPHTVXBPLRLX-ZMHPAJMFSA-N", "smiles": "CSCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3239399, "pref_name": "1,4-BENZENEDIOL, DITETRADECYL-", "inchikey": "LHNGROZNMQUJLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H62O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-32(34(36)30-29-33(31)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,35-36H,3-28H2,1-2H3", "smiles": "CCCCCCCCCCCCCCc1c(O)ccc(O)c1CCCCCCCCCCCCCC"}, {"compound_id": 2318965, "pref_name": "CHLORAMPHENICOL SUCCINIC ACID", "inchikey": "LIRCDOVJWUGTMW-ZWNOBZJWSA-N", "inchi": "InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/t10-,13-/m1/s1", "smiles": "O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1"}, {"compound_id": 3442928, "pref_name": "N-(DIBENZO[B,J][4,7]PHENANTHROLIN-6-YLMETHYL)PROPAN-1-AMINE", "inchikey": "WQILAACRNLOPLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3/c1-2-11-25-15-18-14-23-19(12-16-7-3-5-9-21(16)26-23)20-13-17-8-4-6-10-22(17)27-24(18)20/h3-10,12-14,25H,2,11,15H2,1H3", "smiles": "CCCNCc1cc2nc3ccccc3cc2c4cc5ccccc5nc14"}, {"compound_id": 3243024, "pref_name": "1,4-DIFLUOROBENZENE", "inchikey": "QUGUFLJIAFISSW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H", "smiles": "FC1=CC=C(F)C=C1"}, {"compound_id": 3223445, "pref_name": "IMAZAPIC-AMMONIUM", "inchikey": "LCJAIVXHZYPLQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)6-5-8(3)15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)", "smiles": "N.CC(C)C1(C)N=C(NC1=O)c2nc(C)ccc2C(O)=O"}, {"compound_id": 3196259, "pref_name": "4-CHLOROBUTANE-1-SULPHONYL CHLORIDE", "inchikey": "YDSCNYYRPIFOJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8Cl2O2S/c5-3-1-2-4-9(6,7)8/h1-4H2", "smiles": "ClCCCCS(=O)(=O)Cl"}, {"compound_id": 3201794, "pref_name": "ALLYL PHENYL ETHER", "inchikey": "POSICDHOUBKJKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2", "smiles": "C=CCOc1ccccc1"}, {"compound_id": 3220872, "pref_name": "2-BROMO-4-(TRIFLUOROMETHYL)BENZALDEHYDE", "inchikey": "CUKSTNNYAHZPRM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4BrF3O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-4H", "smiles": "O=CC1=CC=C(C=C1Br)C(F)(F)F"}, {"compound_id": 3224144, "pref_name": "NIFURPIPONE", "inchikey": "QLOVCLNRIINVJP-BUHFOSPRSA-N", "inchi": "InChI=1S/C12H17N5O4/c1-15-4-6-16(7-5-15)9-11(18)14-13-8-10-2-3-12(21-10)17(19)20/h2-3H,4-9H2,1H3/b14-13+", "smiles": "CN1CCN(CC1)CC(=O)NN=Cc2oc(cc2)[N+]([O-])=O.OC(=O)C=CC(O)=O"}, {"compound_id": 3214677, "pref_name": "ETHYL 2-METHYLNICOTINATE", "inchikey": "TZORNSWZUZDUCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)nccc1"}, {"compound_id": 3209228, "pref_name": "EPITHIAZIDE", "inchikey": "RINBGYCKMGDWPY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19)", "smiles": "O=S(=O)(N)C=1C=C2C(=CC1Cl)NC(NS2(=O)=O)CSCC(F)(F)F"}, {"compound_id": 3203376, "pref_name": "9,10-DIDEHYDRO-6-METHYLERGOLIN-8ALPHA-AMINE", "inchikey": "YFPQZLKFHUVMEA-IINYFYTJSA-N", "inchi": "InChI=1S/C15H17N3/c1-18-8-10(16)6-12-11-3-2-4-13-15(11)9(7-17-13)5-14(12)18/h2-4,6-7,10,14,17H,5,8,16H2,1H3/t10-,14+/m0/s1", "smiles": "CN1CC(N)C=C2C1Cc1c[nH]c3cccc2c13"}, {"compound_id": 3242193, "pref_name": "C11 ALCOHOL, PREDOMINATELY LINEAR, 1 EO", "inchikey": "KLMGMPDXSPSCOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14/h14H,2-13H2,1H3", "smiles": "OCCOCCCCCCCCCCC"}, {"compound_id": 3456492, "pref_name": "PENTYL 4-(3-(2,6-DIFLUOROBENZOYL)UREIDO)-BENZENESULFONATE", "inchikey": "LAPWPHFRPJSICB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F2N2O5S/c1-2-3-4-12-28-29(26,27)14-10-8-13(9-11-14)22-19(25)23-18(24)17-15(20)6-5-7-16(17)21/h5-11H,2-4,12H2,1H3,(H2,22,23,24,25)", "smiles": "CCCCCOS(=O)(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3228681, "pref_name": "1-BUTYL-1,2,3,4-TETRAHYDRO-4-METHYLNAPHTHALENE", "inchikey": "ZAPFTEJQJIGRNN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22/c1-3-4-7-13-11-10-12(2)14-8-5-6-9-15(13)14/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C(C)CCC2CCCC"}, {"compound_id": 3198013, "pref_name": "2,2'-AZOBIS[4-METHOXY-2,4-DIMETHYLVALERONITRILE]", "inchikey": "PFHOSZAOXCYAGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28N4O2/c1-13(2,21-7)9-15(5,11-17)19-20-16(6,12-18)10-14(3,4)22-8/h9-10H2,1-8H3", "smiles": "N#CC(N=NC(C#N)(C)CC(OC)(C)C)(C)CC(OC)(C)C"}, {"compound_id": 3252720, "pref_name": "5A,6A-EPOXY-3\u00df,17-DIHYDROXY-16A-METHYLPREGNAN-20-ONE", "inchikey": "KJCQIPXVQPRPPF-WOHDBFHPSA-N", "inchi": "InChI=1/C22H34O4/c1-12-9-17-15-10-18-21(26-18)11-14(24)5-7-19(21,3)16(15)6-8-20(17,4)22(12,25)13(2)23/h12,14-18,24-25H,5-11H2,1-4H3", "smiles": "O=C(C)C1(O)C(C)CC2C3CC4OC54CC(O)CCC5(C)C3CCC21C"}, {"compound_id": 3257746, "pref_name": "1-(3,4-DICHLOROPHENYLIMINO) THIOSEMICARBAZIDE", "inchikey": "BOQUJWASRWDQOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2N4S/c8-5-2-1-4(3-6(5)9)11-13-12-7(10)14/h1-3H,(H3,10,11,12,14)", "smiles": "NC(=S)N=NNc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3206690, "pref_name": "TEOPROLOL", "inchikey": "HITMZSXZYGLDCV-UHFFFAOYSA-N", "inchi": "InChI=1/C23H30N6O4/c1-14(8-9-29-13-25-21-20(29)22(31)28(4)23(32)27(21)3)24-11-16(30)12-33-19-7-5-6-18-17(19)10-15(2)26-18/h5-7,10,13-14,16,24,26,30H,8-9,11-12H2,1-4H3", "smiles": "O=C1C2=C(N=CN2CCC(NCC(O)COC3=CC=CC=4NC(=CC34)C)C)N(C(=O)N1C)C"}, {"compound_id": 3262429, "pref_name": "ACETOPHENONE, 2',4'-DICHLORO-5'-FLUORO-", "inchikey": "FAKJFAMIABOKBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2FO/c1-4(12)5-2-8(11)7(10)3-6(5)9/h2-3H,1H3", "smiles": "CC(=O)c1cc(F)c(Cl)cc1Cl"}, {"compound_id": 3208635, "pref_name": "2,4-DICHLOROPHENOXYACETIC ACID", "inchikey": "OVSKIKFHRZPJSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)", "smiles": "ClC1=C(OCC(O)=O)C=CC(Cl)=C1"}, {"compound_id": 3457423, "pref_name": "5-(2,5-DIMETHOXYSTYRYL)-4-P-TOLYL-4H-1,2,4-TRIAZOLE-3-THIOL", "inchikey": "QERLVAKFFVNAQS-IZZDOVSWSA-N", "inchi": "InChI=1S/C19H19N3O2S/c1-13-4-7-15(8-5-13)22-18(20-21-19(22)25)11-6-14-12-16(23-2)9-10-17(14)24-3/h4-12H,1-3H3,(H,21,25)/b11-6+", "smiles": "COc1ccc(OC)c(\\C=C\\c2nnc(S)n2c3ccc(C)cc3)c1"}, {"compound_id": 3227680, "pref_name": "ALLYLTRICHLOROSILANE", "inchikey": "HKFSBKQQYCMCKO-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5Cl3Si/c1-2-3-7(4,5)6/h2H,1,3H2", "smiles": "Cl[Si](Cl)(Cl)CC=C"}, {"compound_id": 3202660, "pref_name": "IMIDAPRILAT", "inchikey": "VFAVNRVDTAPBNR-UBHSHLNASA-N", "inchi": "InChI=1S/C18H23N3O6/c1-11(15(22)21-14(17(25)26)10-20(2)18(21)27)19-13(16(23)24)9-8-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,13-,14-/m0/s1", "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@@H](CN(C)C2=O)C(O)=O"}, {"compound_id": 3216920, "pref_name": "ETHYL PALMITOLEATE", "inchikey": "JELGPLUONQGOHF-KTKRTIGZSA-N", "inchi": "InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h9-10H,3-8,11-17H2,1-2H3/b10-9-", "smiles": "CCCCCCC=CCCCCCCCC(=O)OCC"}, {"compound_id": 2321272, "pref_name": "METHIXENE", "inchikey": "MJFJKKXQDNNUJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3", "smiles": "CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1"}, {"compound_id": 3236386, "pref_name": "AMICARBALIDE", "inchikey": "KRUVSRGJKCHYMY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16N6O/c16-13(17)9-3-1-5-11(7-9)20-15(22)21-12-6-2-4-10(8-12)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H2,20,21,22)", "smiles": "O=C(NC1=CC=CC(=C1)C(=N)N)NC2=CC=CC(=C2)C(=N)N"}, {"compound_id": 3454428, "pref_name": "N-(4-CHLOROBENZYL)-2-CYANO-3,3-DIMETHYLBUTANAMIDE", "inchikey": "DOGMHCOGENWPTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN2O/c1-14(2,3)12(8-16)13(18)17-9-10-4-6-11(15)7-5-10/h4-7,12H,9H2,1-3H3,(H,17,18)", "smiles": "CC(C)(C)C(C#N)C(=O)NCc1ccc(Cl)cc1"}, {"compound_id": 3210081, "pref_name": "DIMETHYL(2-NAPHTHYL)AMINE", "inchikey": "IKZPRXHVTFNIEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3", "smiles": "CN(C)c1cc2ccccc2cc1"}, {"compound_id": 3200570, "pref_name": "PERFLUORONONANAL HYDRATE", "inchikey": "OEUDULXFLZPWCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3F17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h1,27-28H", "smiles": "FC(C(F)(F)C(F)(F)C(F)(F)C(O)O)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)F"}, {"compound_id": 3194104, "pref_name": "BIS[2,2-BIS[(ALLYLOXY)METHYL]BUTYL] MALEATE", "inchikey": "UTQSYOHXPNKDGF-YPKPFQOOSA-N", "inchi": "InChI=1/C28H44O8/c1-7-15-31-19-27(11-5,20-32-16-8-2)23-35-25(29)13-14-26(30)36-24-28(12-6,21-33-17-9-3)22-34-18-10-4/h7-10,13-14H,1-4,11-12,15-24H2,5-6H3", "smiles": "O=C(OCC(COCC=C)(COCC=C)CC)C=CC(=O)OCC(COCC=C)(COCC=C)CC"}, {"compound_id": 3241089, "pref_name": "2,2-BIS(HYDROXYMETHYL)PROPANE-1,3-DIYL DILAURATE", "inchikey": "DAIYEXZQVXSNAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H56O6/c1-3-5-7-9-11-13-15-17-19-21-27(32)34-25-29(23-30,24-31)26-35-28(33)22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-26H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCC"}, {"compound_id": 3438427, "pref_name": "(Z)-5-((3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-3-PHENYLTHIAZOLIDINE-2,4-DIONE", "inchikey": "ZNFXMIUQKMOTDI-JCMHNJIXSA-N", "inchi": "InChI=1S/C25H16ClN3O2S/c26-19-13-11-17(12-14-19)23-18(16-28(27-23)20-7-3-1-4-8-20)15-22-24(30)29(25(31)32-22)21-9-5-2-6-10-21/h1-16H/b22-15-", "smiles": "Clc1ccc(cc1)c2nn(cc2\\C=C\\3/SC(=O)N(C3=O)c4ccccc4)c5ccccc5"}, {"compound_id": 3238657, "pref_name": "HEXADECANOIC ACID, DECYL ESTER", "inchikey": "IYDRZGXWJPJSNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26(27)28-25-23-21-19-12-10-8-6-4-2/h3-25H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC"}, {"compound_id": 3192878, "pref_name": "2-(HEXADECANOYLAMINO)ETHANE-1-SULFONIC ACID", "inchikey": "LPDJCYFKKSLKRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O"}, {"compound_id": 3439626, "pref_name": "3-ACETYL-4-AMINO-9-HYDROXY-2-METHYL-9-MORPHOLIN-4-YL-6,7,9,9A-TETRAHYDRO-5H-PYRIDO[3,2-A]PYRROLIZINE", "inchikey": "CEAUWMWPQXDPBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N4O3/c1-10-13(11(2)22)15(18)14-12-4-3-5-21(12)17(23,16(14)19-10)20-6-8-24-9-7-20/h16,23H,3-9,18H2,1-2H3", "smiles": "CC(=O)C1=C(N)C2=C3CCCN3C(O)(C2N=C1C)N4CCOCC4"}, {"compound_id": 3448163, "pref_name": "TRANS-2-CYANO-5-((DIMETHYLAMINO)METHYL)-N,N-DIETHYL-1,3-DITHIANE-2-CARBOXAMIDE OXALATE", "inchikey": "XLSJQJHESRWJHP-SPDVTRLRSA-N", "inchi": "InChI=1S/C13H23N3OS2.C2H2O4/c1-5-16(6-2)12(17)13(10-14)18-8-11(9-19-13)7-15(3)4;3-1(4)2(5)6/h11H,5-9H2,1-4H3;(H,3,4)(H,5,6)/t11-,13+;", "smiles": "CCN(CC)C(=O)[C@@]1(SC[C@H](CN(C)C)CS1)C#N.OC(=O)C(=O)O"}, {"compound_id": 3215446, "pref_name": "TRIBUTYLSTIBINE", "inchikey": "BXJWDOYMROEHEN-UHFFFAOYSA-N", "inchi": "InChI=1/3C4H9.Sb/c3*1-3-4-2;/h3*1,3-4H2,2H3;/rC12H27Sb/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3", "smiles": "CCCC[Sb](CCCC)CCCC"}, {"compound_id": 3429840, "pref_name": "(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)(M-TOLYL)METHANONE", "inchikey": "FGNZDKOOBGRJBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O/c1-14-4-2-5-15(12-14)18(22)21-10-8-20(9-11-21)17-7-3-6-16(19)13-17/h2-7,12-13H,8-11H2,1H3", "smiles": "Cc1cccc(c1)C(=O)N2CCN(CC2)c3cccc(Cl)c3"}, {"compound_id": 3230775, "pref_name": "2-[[1-(2-ETHYLPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZOIC ACID", "inchikey": "BVQXMAJFIDNCPG-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N4O3/c1-3-13-8-4-7-11-16(13)23-18(24)17(12(2)22-23)21-20-15-10-6-5-9-14(15)19(25)26/h4-11,17H,3H2,1-2H3,(H,25,26)", "smiles": "O=C(O)C=1C=CC=CC1N=NC2C(=O)N(N=C2C)C=3C=CC=CC3CC"}, {"compound_id": 3437794, "pref_name": "METHYL,PHENPROPYL1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "DGSQGDFAIYDMJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N4O4S/c1-19-24(27(34)36-3)26(23-18-30-29(38-4)33(23)32-22-15-9-6-10-16-22)25(20(2)31-19)28(35)37-17-11-14-21-12-7-5-8-13-21/h5-10,12-13,15-16,18,26,31-32H,11,14,17H2,1-4H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OCCCc4ccccc4)C"}, {"compound_id": 3252636, "pref_name": "PERFLUORO-1-OCTANESULFONYL CHLORIDE", "inchikey": "FJHZKRYJOILIGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8ClF17O2S/c9-29(27,28)8(25,26)6(20,21)4(16,17)2(12,13)1(10,11)3(14,15)5(18,19)7(22,23)24", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(Cl)(=O)=O"}, {"compound_id": 2125624, "pref_name": "ZINC ACETATE", "inchikey": "BEAZKUGSCHFXIQ-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.2H2O.Zn/c2*1-2(3)4;;;/h2*1H3,(H,3,4);2*1H2;/q;;;;+2/p-2", "smiles": "CC(=O)[O-].CC(=O)[O-].O.O.[Zn+2]"}, {"compound_id": 3434272, "pref_name": "N-(TOSYL)METHYL(2-CHLORO-1,3-THIAZOLE-5-YL)METHYL SULFOXIMINE", "inchikey": "UKQBWJUNPWKPRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN2O3S3/c1-9-4-6-11(7-5-9)22(18,19)16-21(3,17)8-12-10(2)15-13(14)20-12/h4-7H,8H2,1-3H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N=S(=O)(C)Cc2sc(Cl)nc2C"}, {"compound_id": 3443770, "pref_name": "2-(4-NITROBENZYLIDENE)-N-(2-PHENOXYPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "RIJCEAMBBJPBPX-KGENOOAVSA-N", "inchi": "InChI=1S/C20H16N4O4/c25-20(23-21-14-15-10-12-16(13-11-15)24(26)27)22-18-8-4-5-9-19(18)28-17-6-2-1-3-7-17/h1-14H,(H2,22,23,25)/b21-14+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\NC(=O)Nc2ccccc2Oc3ccccc3)cc1"}, {"compound_id": 3442263, "pref_name": "3-(5-BUTOXY-4-CHLORO-2-FLUOROPHENYL)-7-METHYL-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(7H)-ONE", "inchikey": "YGANLYRQXXMNJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClFN5O2/c1-3-4-5-24-13-7-12(11(17)6-10(13)16)22-15(23)9-8-18-21(2)14(9)19-20-22/h6-8H,3-5H2,1-2H3", "smiles": "CCCCOc1cc(N2N=Nc3c(cnn3C)C2=O)c(F)cc1Cl"}, {"compound_id": 3256618, "pref_name": "RL-3142", "inchikey": "SBKRBXLJWOKQFX-LFYBBSHMSA-N", "inchi": "InChI=1S/C20H19N3O/c1-22(2)18-8-3-16(4-9-18)5-12-20(24)17-6-10-19(11-7-17)23-14-13-21-15-23/h3-15H,1-2H3/b12-5+", "smiles": "CN(C)c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)n1ccnc1"}, {"compound_id": 3224993, "pref_name": "CYCLOBUTYLAMINE", "inchikey": "KZZKOVLJUKWSKX-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2", "smiles": "NC1CCC1"}, {"compound_id": 3429211, "pref_name": "12-[2-(ISOPROPYL-METHYL-AMINO)-ETHYL]-2,3-DIMETHOXY-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE ", "inchikey": "MJFHEXDORASVHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27N3O5/c1-14(2)27(3)6-7-28-24-17-10-22-23(33-13-32-22)11-19(17)26-12-18(24)15-8-20(30-4)21(31-5)9-16(15)25(28)29/h8-12,14H,6-7,13H2,1-5H3", "smiles": "COc1cc2C(=O)N(CCN(C)C(C)C)c3c(cnc4cc5OCOc5cc34)c2cc1OC"}, {"compound_id": 3217984, "pref_name": "IONOX 330", "inchikey": "VSAWBBYYMBQKIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3", "smiles": "Cc1c(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c(C)c(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c(C)c1Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3231526, "pref_name": "2-BROMO-3-METHYLBUTYRYL BROMIDE", "inchikey": "HFAUMPWMNPYULN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8Br2O/c1-3(2)4(6)5(7)8/h3-4H,1-2H3", "smiles": "O=C(Br)C(Br)C(C)C"}, {"compound_id": 3457054, "pref_name": "6-(PENTYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "MAZVDRPECPGQKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3S2/c1-3-4-5-9-16-11-8-6-7-10(12-11)15-17(2,13)14/h6-8H,3-5,9H2,1-2H3", "smiles": "CCCCCSc1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3208049, "pref_name": "(1,2-DICHLOROETHYL)BENZENE", "inchikey": "GCXHSBQTVXCWBK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8Cl2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2", "smiles": "ClCC(Cl)C=1C=CC=CC1"}, {"compound_id": 2318617, "pref_name": "CEFAMANDOLE", "inchikey": "OLVCFLKTBJRLHI-AXAPSJFSSA-N", "inchi": "InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1", "smiles": "Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1"}, {"compound_id": 3235856, "pref_name": "BENZENECARBOTHIOIC ACID, S-(PHENYLMETHYL) ESTER (9CI)", "inchikey": "IXTYVGVNWHFZBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12OS/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2", "smiles": "O=C(SCc1ccccc1)c2ccccc2"}, {"compound_id": 3258750, "pref_name": "CYCLOBUTENE", "inchikey": "CFBGXYDUODCMNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2", "smiles": "C1CC=C1"}, {"compound_id": 3203789, "pref_name": "2,2,3,3-TETRAFLUORO-3-(1,1,2,2,3,3-HEXAFLUORO-3-(TRIFLUOROMETHOXY)PROPOXY)PROPANOIC ACID", "inchikey": "UMLMPDSCOPWCHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HF13O4/c8-2(9,1(21)22)4(12,13)23-5(14,15)3(10,11)6(16,17)24-7(18,19)20/h(H,21,22)", "smiles": "OC(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F"}, {"compound_id": 3216178, "pref_name": "4-CHLORO-2-(2,5-DICHLOROPHENOXY)BENZOTHIAZOLE", "inchikey": "FNNPZNCLCDPYGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl3NOS/c14-7-4-5-8(15)10(6-7)18-13-17-12-9(16)2-1-3-11(12)19-13/h1-6H", "smiles": "Clc1cc(Oc2nc3c(s2)cccc3Cl)c(Cl)cc1"}, {"compound_id": 3193964, "pref_name": "HEPTAVERINE", "inchikey": "YZIDXWNNAXTCQH-ZCXUNETKSA-N", "inchi": "InChI=1S/C18H25N/c1-19(2)11-10-17(15-6-4-3-5-7-15)18-13-14-8-9-16(18)12-14/h3-7,14,16H,8-13H2,1-2H3/b18-17-", "smiles": "CN(C)CCC(=C1/CC2CCC1C2)c3ccccc3"}, {"compound_id": 3454377, "pref_name": "4-PHENYL-N-PROPYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "UEUPRZCTPBMDAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13Cl3N4/c1-2-8-17-12-19-10(9-6-4-3-5-7-9)18-11(20-12)13(14,15)16/h3-7H,2,8H2,1H3,(H,17,18,19,20)", "smiles": "CCCNc1nc(nc(n1)C(Cl)(Cl)Cl)c2ccccc2"}, {"compound_id": 3205544, "pref_name": "TRIAZIFLAM", "inchikey": "IUFUITYPUYMIHI-UHFFFAOYNA-N", "inchi": "InChI=1S/C17H24FN5O/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16/h6-8,12H,9H2,1-5H3,(H3,19,20,21,22,23)/t12-/m1/s1", "smiles": "CC(COc1cc(C)cc(C)c1)Nc1nc(nc(N)n1)C(C)(C)F"}, {"compound_id": 3222002, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 6 EO", "inchikey": "YORVFQARDDDCOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-34-17-19-36-21-23-38-25-26-39-24-22-37-20-18-35-16-14-30(33)40-28-29(32)27-31/h29,31-32H,2-28H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3459668, "pref_name": "(E)-3-(5-(4-NITROBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "CVCISUCSVTUNQK-VXLYETTFSA-N", "inchi": "InChI=1S/C18H10N4O5/c23-17-14(9-12-3-1-2-4-15(12)26-17)16-20-21-18(27-16)19-10-11-5-7-13(8-6-11)22(24)25/h1-10H/b19-10+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O)cc1"}, {"compound_id": 2124635, "pref_name": "METHYCLOTHIAZIDE", "inchikey": "CESYKOGBSMNBPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)", "smiles": "CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O"}, {"compound_id": 3433587, "pref_name": "METHYL 2-(6-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "FBJJWXVCNSGBIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O4S2/c1-25-15(22)8-26-18-20-12-7-13(11(19)6-14(12)27-18)21-16(23)9-4-2-3-5-10(9)17(21)24/h6-7H,2-5,8H2,1H3", "smiles": "COC(=O)CSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2s1"}, {"compound_id": 3444387, "pref_name": "(1R,8S,9S)-4,4,8-TRIMETHYLTRICYCLO[6.3.1.0^{2,5}]DODECANE-1,9-DIOL", "inchikey": "SFJOMLIUSIKKRA-RPVHRHSKSA-N", "inchi": "InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10?,11?,12-,14-,15+/m0/s1", "smiles": "CC1(C)CC2C1CC[C@@]3(C)C[C@]2(O)CC[C@@H]3O"}, {"compound_id": 3212355, "pref_name": "((2-CHLOROETHYL)THIO)BENZENE", "inchikey": "QDXIHHOPZFCEAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "ClCCSc1ccccc1"}, {"compound_id": 3205597, "pref_name": "DECANOIC ANHYDRIDE", "inchikey": "HTWWKYKIBSHDPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O3/c1-3-5-7-9-11-13-15-17-19(21)23-20(22)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3", "smiles": "CCCCCCCCCC(=O)OC(=O)CCCCCCCCC"}, {"compound_id": 3442153, "pref_name": "6'-HYDROXYHEXYL-3-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]PROPANATE", "inchikey": "LHAPCRLWZXZFMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34ClN5O5/c1-3-27(15-18-8-9-20(23)24-14-18)22-19(28(31)32)16-26(17-25(22)2)11-10-21(30)33-13-7-5-4-6-12-29/h8-9,14,29H,3-7,10-13,15-17H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCC(=O)OCCCCCCO)CN2C)[N+](=O)[O-]"}, {"compound_id": 2126326, "pref_name": "CORTICOSTERONE", "inchikey": "OMFXVFTZEKFJBZ-HJTSIMOOSA-N", "inchi": "InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1", "smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO"}, {"compound_id": 3230383, "pref_name": "TAUROCHENODEOXYCHOLATE-3-SULFATE", "inchikey": "GLVWZDCWCRWVFM-RZGYGYJVSA-N", "inchi": "InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(36-38(33,34)35)14-17(25)15-22(24)28/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20?,21?,22-,24?,25+,26-/m1/s1", "smiles": "C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)C3CC[C@]12C)O[S](O)(=O)=O"}, {"compound_id": 3433043, "pref_name": "(+/-)-ISOUSNIC ACID", "inchikey": "GRIDHCOCFJSWSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)15(23)13-16(6)25-10-5-9(21)11(7(2)19)17(24)18(10,13)4/h5,21-23H,1-4H3", "smiles": "CC(=O)C1=C(O)C=C2Oc3c(C)c(O)c(C(=O)C)c(O)c3C2(C)C1=O"}, {"compound_id": 3202557, "pref_name": "11BETA,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-VALERATE", "inchikey": "XOWYKRJPTXTGHW-FZNHGJLXSA-N", "inchi": "InChI=1S/C26H36O6/c1-4-5-6-22(30)32-15-21(29)26(31)12-10-19-18-8-7-16-13-17(27)9-11-24(16,2)23(18)20(28)14-25(19,26)3/h9,11,13,18-20,23,28,31H,4-8,10,12,14-15H2,1-3H3/t18-,19+,20+,23-,24+,25+,26+/m1/s1", "smiles": "CCCCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C"}, {"compound_id": 3195801, "pref_name": "7-(2-CHLOROETHYL)THEOPHYLLINE", "inchikey": "QCIARNIKNKKHFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3", "smiles": "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl"}, {"compound_id": 3216482, "pref_name": "BENZOXAZOLE, 2-ETHYL-", "inchikey": "YPIFLXOVPCARGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3", "smiles": "CCc1nc2c(o1)cccc2"}, {"compound_id": 3237950, "pref_name": "MEFENIDIL", "inchikey": "OTRQRKIYHATFKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3/c1-9-11(7-8-13)15-12(14-9)10-5-3-2-4-6-10/h2-6H,7H2,1H3,(H,14,15)", "smiles": "Cc1[nH]c(nc1CC#N)c2ccccc2"}, {"compound_id": 3218988, "pref_name": "3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-HYDROXY-5-NITROBENZENESULPHONIC ACID", "inchikey": "QUANISJMUGIEPC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N5O7S/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(29(26,27)28)8-13(15(12)22)21(24)25/h2-8,14,22H,1H3,(H,26,27,28)", "smiles": "O=C1N(N=C(C)C1N=NC=2C=C(C=C(C2O)[N+](=O)[O-])S(=O)(=O)O)C=3C=CC=CC3"}, {"compound_id": 3210894, "pref_name": "ALPHA-METHYLACONITATE", "inchikey": "CFZIHKALHXEGBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29BrCl2N2O7/c1-25(2,3)32-21(34)14-7-6-13-15(18(14)22(32)35)10-26(29)23(36)31(11-28)24(37)27(26,30)20(13)19-16(38-4)8-12(33)9-17(19)39-5/h6,8-9,14-15,18,20,33H,7,10-11H2,1-5H3", "smiles": "COc1cc(O)cc(OC)c1C2C3=CCC4C(C3CC5(Cl)C(=O)N(CBr)C(=O)C25Cl)C(=O)N(C4=O)C(C)(C)C"}, {"compound_id": 3194774, "pref_name": "SEC-BUTYL CHLOROACETATE", "inchikey": "MCUHSYTVMNEJFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO2/c1-3-5(2)9-6(8)4-7/h5H,3-4H2,1-2H3", "smiles": "CCC(C)OC(=O)CCl"}, {"compound_id": 3237539, "pref_name": "1-ACETYL-3-METHYLPIPERIDINE", "inchikey": "XKFPNHDGLSYZRC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3", "smiles": "O=C(N1CCCC(C)C1)C"}, {"compound_id": 3221841, "pref_name": "METHYL 2-HEXADECYL-3-HYDROXYICOSANOATE", "inchikey": "AZBYGKBIIOPZCG-UHFFFAOYSA-N", "inchi": "InChI=1/C37H74O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(38)35(37(39)40-3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36,38H,4-34H2,1-3H3", "smiles": "O=C(OC)C(CCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3459564, "pref_name": "2-(2-MORPHOLINOETHYL)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "GUXPINVZXUTXBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O3/c21-17-14-5-1-3-13-4-2-6-15(16(13)14)18(22)20(17)8-7-19-9-11-23-12-10-19/h1-6H,7-12H2", "smiles": "O=C1N(CCN2CCOCC2)C(=O)c3cccc4cccc1c34"}, {"compound_id": 3229938, "pref_name": "DODECYLTRIMETHYLAMMONIUM CHLORIDE", "inchikey": "DDXLVDQZPFLQMZ-UHFFFAOYSA-M", "inchi": "InChI=1/C15H34N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 2322059, "pref_name": "METRIZOATE SODIUM", "inchikey": "UKIYDXCFKFLIMU-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H11I3N2O4.Na/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h1-3H3,(H,16,18)(H,20,21);/q;+1/p-1", "smiles": "CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Na+]"}, {"compound_id": 3216410, "pref_name": "(+)-HALOFANTRINE", "inchikey": "FOHHNHSLJDZUGQ-RUZDIDTESA-N", "inchi": "InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3/t25-/m1/s1", "smiles": "CCCCN(CCCC)CC[C@H](c1cc2c(cc(cc2Cl)Cl)c2cc(ccc12)C(F)(F)F)O"}, {"compound_id": 3204767, "pref_name": "P,A,A,A-TETRAFLUOROANISOLE", "inchikey": "JULMJGDXANEQDP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F4O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H", "smiles": "FC1=CC=C(OC(F)(F)F)C=C1"}, {"compound_id": 3428677, "pref_name": "4-(2-NAPHTHALEN-2-YL-ETHYL)-5-PIPERIDIN-4-YL-ISOXAZOL-3-OL ", "inchikey": "BQLQGMSDFYMSGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O2/c23-20-18(19(24-22-20)16-9-11-21-12-10-16)8-6-14-5-7-15-3-1-2-4-17(15)13-14/h1-5,7,13,16,21H,6,8-12H2,(H,22,23)", "smiles": "Oc1noc(C2CCNCC2)c1CCc3ccc4ccccc4c3"}, {"compound_id": 3201870, "pref_name": "ETHYL 2-BUTYNOATE", "inchikey": "FCJJZKCJURDYNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h4H2,1-2H3", "smiles": "CCOC(=O)C#CC"}, {"compound_id": 3216062, "pref_name": "VERATROHYDRAZIDE", "inchikey": "LJMQIGMMUZLDOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O3/c1-13-7-4-3-6(9(12)11-10)5-8(7)14-2/h3-5H,10H2,1-2H3,(H,11,12)", "smiles": "COc1c(OC)cc(cc1)C(=O)NN"}, {"compound_id": 3209721, "pref_name": "2-METHYLALLYL 2-NITROPHENYL ETHER", "inchikey": "MNMNLAJIXJLHNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-8(2)7-14-10-6-4-3-5-9(10)11(12)13/h3-6H,1,7H2,2H3", "smiles": "CC(=C)COc1ccccc1[N+](=O)[O-]"}, {"compound_id": 2126370, "pref_name": "CYTARABINE HYDROCHLORIDE", "inchikey": "KCURWTAZOZXKSJ-JBMRGDGGSA-N", "inchi": "InChI=1S/C9H13N3O5.ClH/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1H/t4-,6-,7+,8-;/m1./s1", "smiles": "Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1"}, {"compound_id": 3257054, "pref_name": "DODECYL 1,2,3,6-TETRAHYDRO-2,6-DIOXOPYRIMIDINE-4-CARBOXYLATE", "inchikey": "VDRNRWULSNOIRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(21)14-13-15(20)19-17(22)18-14/h13H,2-12H2,1H3,(H2,18,19,20,22)", "smiles": "CCCCCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3447083, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(2-BROMOPHENYL)PROP-2-EN-1-ONE", "inchikey": "PEJUGBGUGDENSV-MDZDMXLPSA-N", "inchi": "InChI=1S/C16H11BrN2O/c17-12-6-2-1-5-11(12)9-10-15(20)16-18-13-7-3-4-8-14(13)19-16/h1-10H,(H,18,19)/b10-9+", "smiles": "Brc1ccccc1\\C=C\\C(=O)c2nc3ccccc3[nH]2"}, {"compound_id": 3212053, "pref_name": "VENLAFAXINE MET 10 -343", "inchikey": "REZGSCMDRRJPNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO5S/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(22-23(19,20)21)10-4-3-5-11-16/h6-9,15,18H,3-5,10-12H2,1-2H3,(H,19,20,21)", "smiles": "O(S(=O)(O)=O)C1(CCCCC1)C(CN(C)C)c2ccc(O)cc2"}, {"compound_id": 3450739, "pref_name": "1,7-DICHLORO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "ZDSUDTZIMYTKNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2N2/c16-12-3-1-5-14-10(12)7-19-9-18(14)8-11-13(17)4-2-6-15(11)19/h1-6H,7-9H2", "smiles": "Clc1cccc2N3CN(Cc12)c4cccc(Cl)c4C3"}, {"compound_id": 3248329, "pref_name": "NON-3-YN-1-OL", "inchikey": "TZZVRLFUTNYDEG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-2-3-4-5-6-7-8-9-10/h10H,2-5,8-9H2,1H3", "smiles": "OCCC#CCCCCC"}, {"compound_id": 3201230, "pref_name": "DIOCTYLTIN DILAURATE", "inchikey": "XQBCVRSTVUHIGH-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H24O2.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-5-7-8-6-4-2;/h2*2-11H2,1H3,(H,13,14);2*1,3-8H2,2H3;/q;;;;+2/p-2/rC16H34Sn.2C12H24O2/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;2*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-16H2,1-2H3;2*2-11H2,1H3,(H,13,14)/q+2;;/p-2", "smiles": "O=C([O-])CCCCCCCCCCC.O=C([O-])CCCCCCCCCCC.[Sn+2](CCCCCCCC)CCCCCCCC"}, {"compound_id": 3240587, "pref_name": "BENZENE, 1-(1-ETHOXYETHOXY)-2-METHOXY-4-(1-PROPEN-1-YL)-", "inchikey": "JLSRPGJKIAJORX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O3/c1-5-7-12-8-9-13(14(10-12)15-4)17-11(3)16-6-2/h5,7-11H,6H2,1-4H3", "smiles": "COc1cc(ccc1OC(C)OCC)C=CC"}, {"compound_id": 3219274, "pref_name": "HYPOPHYLLANTHIN", "inchikey": "LBJCUHLNHSKZBW-LZJOCLMNSA-N", "inchi": "InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m1/s1", "smiles": "COCC1CC2=CC(=C3C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OCO3)OC"}, {"compound_id": 3430625, "pref_name": "4-(4-HYDROXY-2-BUTYNYLTHIO)-3-METHYLTHIOQUINOLINE ", "inchikey": "SMPGYOXMLPIUCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NOS2/c1-17-13-10-15-12-7-3-2-6-11(12)14(13)18-9-5-4-8-16/h2-3,6-7,10,16H,8-9H2,1H3", "smiles": "CSc1cnc2ccccc2c1SCC#CCO"}, {"compound_id": 3258931, "pref_name": "ETHYL 2-BENZOYL-3-OXO-3-PHENYLPROPIONATE", "inchikey": "JHWPTSCKSATEQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O4/c1-2-22-18(21)15(16(19)13-9-5-3-6-10-13)17(20)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3", "smiles": "CCOC(=O)C(C(=O)c1ccccc1)C(=O)c1ccccc1"}, {"compound_id": 2124873, "pref_name": "OXYTETRACYCLINE HYDROCHLORIDE", "inchikey": "UBDNTYUBJLXUNN-IFLJXUKPSA-N", "inchi": "InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);1H/t12-,13-,14+,17+,21-,22+;/m1./s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.Cl"}, {"compound_id": 3427632, "pref_name": "(S)-METHYL BENZYL(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)CARBAMATE ", "inchikey": "DCZWOGGQUQFEII-MUUNZHRXSA-N", "inchi": "InChI=1S/C31H39N3O4S/c1-32(39(36,37)30-16-10-5-11-17-30)25-28(27-14-8-4-9-15-27)18-21-33-22-19-29(20-23-33)34(31(35)38-2)24-26-12-6-3-7-13-26/h3-17,28-29H,18-25H2,1-2H3/t28-/m1/s1", "smiles": "COC(=O)N(Cc1ccccc1)C2CCN(CC[C@H](CN(C)S(=O)(=O)c3ccccc3)c4ccccc4)CC2"}, {"compound_id": 3222757, "pref_name": "1,1,1-TRIBROMO-2-METHYLPROPAN-2-OL", "inchikey": "JUGRTVJQTFZHOM-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7Br3O/c1-3(2,8)4(5,6)7/h8H,1-2H3", "smiles": "BrC(Br)(Br)C(O)(C)C"}, {"compound_id": 3452630, "pref_name": "N'-((4-HYDROXYPHENYL)METHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "JSCLERPGSAZJSB-PJQLUOCWSA-N", "inchi": "InChI=1S/C11H7F3N4O2S/c12-11(13,14)9-8(21-18-16-9)10(20)17-15-5-6-1-3-7(19)4-2-6/h1-5,19H,(H,17,20)/b15-5+", "smiles": "Oc1ccc(\\C=N\\NC(=O)c2snnc2C(F)(F)F)cc1"}, {"compound_id": 3436401, "pref_name": "(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYL-9-(3-METHYLBUTANOYLOXY)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID", "inchikey": "AFPZWQMZLUCPPD-SPODLQDHSA-N", "inchi": "InChI=1S/C35H58O4/c1-21(2)20-28(36)39-27-14-15-32(7)25(31(27,5)6)13-16-34(9)26(32)11-10-24-29-23(22(3)4)12-17-35(29,30(37)38)19-18-33(24,34)8/h21-27,29H,10-20H2,1-9H3,(H,37,38)/t23-,24+,25-,26+,27-,29+,32-,33+,34+,35-/m0/s1", "smiles": "CC(C)CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@@]34C)C(=O)O)C(C)C)C1(C)C"}, {"compound_id": 3454977, "pref_name": "(E)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANO-N-METHYLBUTYRIMIDAMIDE", "inchikey": "NZUSMFWLEAULKT-FOWTUZBSSA-N", "inchi": "InChI=1S/C12H15ClN4/c1-3-4-12(16-9-14)17(2)8-10-5-6-11(13)15-7-10/h5-7H,3-4,8H2,1-2H3/b16-12+", "smiles": "CCC\\C(=N/C#N)\\N(C)Cc1ccc(Cl)nc1"}, {"compound_id": 3254870, "pref_name": "1-PROPENE, 3,3'-[OXYBIS(2,1-ETHANEDIYLOXY)]BIS-", "inchikey": "XSSOJMFOKGTAFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c1-3-5-11-7-9-13-10-8-12-6-4-2/h3-4H,1-2,5-10H2", "smiles": "C=CCOCCOCCOCC=C"}, {"compound_id": 3209650, "pref_name": "METHYL 2-CHLORO-4-NITROBENZOATE", "inchikey": "PICNSXCJRMYANX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3", "smiles": "COC(=O)c1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 2324593, "pref_name": "QUEMLICLUSTAT", "inchikey": "MFYLCAMJNGIULC-KCVUFLITSA-N", "inchi": "InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1", "smiles": "C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F"}, {"compound_id": 3256691, "pref_name": "1-PIPERIDINEPROPANOIC ACID", "inchikey": "LPDGWMLCUHULJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO2/c10-8(11)4-7-9-5-2-1-3-6-9/h1-7H2,(H,10,11)", "smiles": "OC(=O)CCN1CCCCC1"}, {"compound_id": 3206351, "pref_name": "ETHYL N,N-DIMETHYL-\u00df-ALANINATE", "inchikey": "IZMJWGJGVGRWBW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO2/c1-4-10-7(9)5-6-8(2)3/h4-6H2,1-3H3", "smiles": "O=C(OCC)CCN(C)C"}, {"compound_id": 3221817, "pref_name": "BENZALDEHYDE, 3-METHYL-", "inchikey": "OVWYEQOVUDKZNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3", "smiles": "Cc1cccc(C=O)c1"}, {"compound_id": 3456548, "pref_name": "ETHYL 5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1,3-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "DOMUIFJSLSRVGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N6O7S/c1-6-28-13(22)11-8(2)19-21(3)12(11)29(24,25)20-15(23)18-14-16-9(26-4)7-10(17-14)27-5/h7H,6H2,1-5H3,(H2,16,17,18,20,23)", "smiles": "CCOC(=O)c1c(C)nn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3432375, "pref_name": "FENHEXAMID", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)", "smiles": "CC1(CCCCC1)C(=O)Nc2ccc(O)c(Cl)c2Cl"}, {"compound_id": 3453782, "pref_name": "N'-(ALLYLOXY)-N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)FORMIMIDAMIDE", "inchikey": "DLWLKRZOXJQDHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12Cl2N2O/c1-3-5-11-12(14)7-10(8-13(11)15)16-9-17-18-6-4-2/h1,4,7-9H,2,5-6H2,(H,16,17)", "smiles": "Clc1cc(N\\C=N\\OCC=C)cc(Cl)c1CC#C"}, {"compound_id": 3453866, "pref_name": "METHYL(2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)THIOPHEN-3-YL)METHYLCARBAMATE", "inchikey": "VZGVCJLBGFEIQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N5O7S2/c1-24-9-6-10(25-2)17-12(16-9)18-13(20)19-28(22,23)11-8(4-5-27-11)7-15-14(21)26-3/h4-6H,7H2,1-3H3,(H,15,21)(H2,16,17,18,19,20)", "smiles": "COC(=O)NCc1ccsc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3427040, "pref_name": "EMODIN", "inchikey": "RHMXXJGYXNZAPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3", "smiles": "Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1"}, {"compound_id": 3222377, "pref_name": "11_OXO_DELTA8_TETRAHYDROCANNABINOL", "inchikey": "BGIBNWZALWRTHR-IRXDYDNUSA-N", "inchi": "InChI=1S/C21H28O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8,11-13,16-17,23H,4-7,9-10H2,1-3H3/t16-,17-/m0/s1", "smiles": "CCCCCc1cc(c2[C@H]3CC(=CC[C@@H]3C(C)(C)Oc2c1)C=O)O"}, {"compound_id": 3228365, "pref_name": "TETRAHYDROFURFURYL-2-METHYLAMINE", "inchikey": "DLKKHCBCEHVVFW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO/c1-6(5-7)3-2-4-8-6/h2-5,7H2,1H3", "smiles": "O1CCCC1(C)CN"}, {"compound_id": 3245772, "pref_name": "(BUTYLAMINO)ACETONITRILE", "inchikey": "SPMMZKAWNAKPJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2/c1-2-3-5-8-6-4-7/h8H,2-3,5-6H2,1H3", "smiles": "CCCCNCC#N"}, {"compound_id": 3243791, "pref_name": "2',5'-DIMETHOXYBENZANILIDE", "inchikey": "BDSUMUIBCNKLIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3/c1-18-12-8-9-14(19-2)13(10-12)16-15(17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,17)", "smiles": "COc1ccc(OC)c(NC(=O)c2ccccc2)c1"}, {"compound_id": 3208531, "pref_name": "N-(6-AMINO-3,5,5-TRIMETHYLHEXYL)-P-TOLUENESULPHONAMIDE", "inchikey": "XSEOXXHTZJDHFY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28N2O2S/c1-13-5-7-15(8-6-13)21(19,20)18-10-9-14(2)11-16(3,4)12-17/h5-8,14,18H,9-12,17H2,1-4H3", "smiles": "O=S(=O)(NCCC(C)CC(C)(C)CN)C1=CC=C(C=C1)C"}, {"compound_id": 3207422, "pref_name": "CAPREOMYCIN, SULFATE (SALT)", "inchikey": "LFFNIXQXRKNZCE-XYHGUWSSSA-N", "inchi": "InChI=1S/C24H42N14O8/c25-4-1-2-10(26)17(40)32-7-13-19(42)34-14(8-33-24(29)46)20(43)38-16(12-3-5-30-23(28)37-12)22(45)31-6-11(27)18(41)36-15(9-39)21(44)35-13/h8,10-13,15-16,39H,1-7,9,25-27H2,(H,31,45)(H,32,40)(H,34,42)(H,35,44)(H,36,41)(H,38,43)(H3,28,30,37)(H3,29,33,46)/b14-8-/t10-,11-,12+,13+,15-,16+/m1/s1", "smiles": "C1CN=C(NC1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=CNC(=O)N)/C(=O)N2)CNC(=O)[C@H](CCCN)N)CO)N)N.OS(=O)(=O)O"}, {"compound_id": 3437648, "pref_name": "1-(2-HYDROXY-3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)PYRROLIDIN-2-ONE", "inchikey": "WYIOSZXGDSLSTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27N3O3/c1-24-17-6-3-2-5-16(17)20-11-9-19(10-12-20)13-15(22)14-21-8-4-7-18(21)23/h2-3,5-6,15,22H,4,7-14H2,1H3", "smiles": "COc1ccccc1N2CCN(CC(O)CN3CCCC3=O)CC2"}, {"compound_id": 3451913, "pref_name": "3-(3-PYRIDYL)-5-(4-CHLOROPHENYL)-4-(N-6-METHOXY-1,3-BENZOTHIAZOL-2-AMINO)-4H-1,2,4-TRIAZOLE", "inchikey": "CRBSXHSEWRHPNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN6OS/c1-29-16-8-9-17-18(11-16)30-21(24-17)27-28-19(13-4-6-15(22)7-5-13)25-26-20(28)14-3-2-10-23-12-14/h2-12H,1H3,(H,24,27)", "smiles": "COc1ccc2nc(Nn3c(nnc3c4cccnc4)c5ccc(Cl)cc5)sc2c1"}, {"compound_id": 3442048, "pref_name": "1-SEC-BUTYL-3-(HYDROXY(4-PROPYLPHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "FXMMHYREOTYPDM-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H23NO3/c1-4-6-13-7-9-14(10-8-13)17(21)16-15(20)11-19(18(16)22)12(3)5-2/h7-10,12,21H,4-6,11H2,1-3H3/b17-16-", "smiles": "CCCc1ccc(cc1)\\C(=C\\2/C(=O)CN(C(C)CC)C2=O)\\O"}, {"compound_id": 3452575, "pref_name": "(4'-ETHYL-BIPHENYL-4-YL)-[5-(4-ETHYL-PHENYL)-BENZOFURAN-2-YL]METHANOL", "inchikey": "XPQUWDCLXSWIOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28O2/c1-3-21-5-9-23(10-6-21)24-13-15-26(16-14-24)31(32)30-20-28-19-27(17-18-29(28)33-30)25-11-7-22(4-2)8-12-25/h5-20,31-32H,3-4H2,1-2H3", "smiles": "CCc1ccc(cc1)c2ccc(cc2)C(O)c3oc4ccc(cc4c3)c5ccc(CC)cc5"}, {"compound_id": 3221416, "pref_name": "[3-(DECYLTHIO)-2-HYDROXYPROPYL]TRIMETHYLAMMONIUM P-TOLUENESULPHONATE", "inchikey": "KZNJUWRBNCQTPW-UHFFFAOYSA-M", "inchi": "InChI=1/C16H36NOS.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-19-15-16(18)14-17(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h16,18H,5-15H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.OC(CSCCCCCCCCCC)C[N+](C)(C)C"}, {"compound_id": 3206404, "pref_name": "AMOBARBITAL SODIUM [USP]", "inchikey": "BNHGKKNINBGEQL-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1", "smiles": "[Na+].CCC1(CCC(C)C)C(=O)NC([O-])=NC1=O"}, {"compound_id": 3434355, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-(4-FLUOROPHENYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "UMOJGWFTXQPABB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18ClFN6O3/c26-20-8-3-16(12-30-20)13-31-9-10-32-23(17-4-6-18(27)7-5-17)25(14-28,15-29)21(19-2-1-11-36-19)22(24(31)32)33(34)35/h1-8,11-12,21,23H,9-10,13H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4ccc(F)cc4)C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3200664, "pref_name": "1-OXASPIRO[2.5]OCTANE-2-CARBOXYLIC ACID, 5,5,7-TRIMETHYL-, ETHYL ESTER", "inchikey": "RMWIEEYTJKQJFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O3/c1-5-15-11(14)10-13(16-10)7-9(2)6-12(3,4)8-13/h9-10H,5-8H2,1-4H3", "smiles": "CCOC(=O)C1OC12CC(C)CC(C)(C)C2"}, {"compound_id": 3449568, "pref_name": "1-(4-BROMOPHENYL)-3-(5-FLUOROBENZIMIDAZOL-2-YL)ACYLUREA", "inchikey": "KQYCNJGOJOZNAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrFN4O2/c16-8-1-4-10(5-2-8)18-15(23)21-14(22)13-19-11-6-3-9(17)7-12(11)20-13/h1-7H,(H,19,20)(H2,18,21,22,23)", "smiles": "Fc1ccc2[nH]c(nc2c1)C(=O)NC(=O)Nc3ccc(Br)cc3"}, {"compound_id": 3250953, "pref_name": "PYRAFLUFEN", "inchikey": "YXIIPOGUBVYZIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2F3N2O4/c1-20-12(24-13(17)18)10(15)11(19-20)5-2-8(23-4-9(21)22)6(14)3-7(5)16/h2-3,13H,4H2,1H3,(H,21,22)", "smiles": "Cn1nc(c(Cl)c1OC(F)F)-c1cc(OCC(O)=O)c(Cl)cc1F"}, {"compound_id": 3199462, "pref_name": "DISODIUM 6-AMINO-5-[[4-(BENZOYLAMINO)-3-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "MXGAXFHXDGKJBE-UHFFFAOYSA-L", "inchi": "InChI=1/C23H18N4O8S2.2Na/c24-17-8-6-14-10-16(36(30,31)32)12-19(28)21(14)22(17)27-26-15-7-9-18(20(11-15)37(33,34)35)25-23(29)13-4-2-1-3-5-13;;/h1-12,28H,24H2,(H,25,29)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)[O-])C=C1S(=O)(=O)[O-])C=4C=CC=CC4"}, {"compound_id": 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"pref_name": "PEMIROLAST POTASSIUM", "inchikey": "NMMVKSMGBDRONO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N6O.K/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8;/h2-5H,1H3;/q-1;+1", "smiles": "Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+]"}, {"compound_id": 2123413, "pref_name": "CHLORMEZANONE", "inchikey": "WEQAYVWKMWHEJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3", "smiles": "CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1"}, {"compound_id": 3243656, "pref_name": "4-AMINOPHENYL DIMETHYLSULPHAMATE", "inchikey": "JBPPQVHLEGWBTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O3S/c1-10(2)14(11,12)13-8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3", "smiles": "CN(C)S(=O)(=O)Oc1ccc(N)cc1"}, {"compound_id": 3199696, "pref_name": "N,N-DIETHYLSPIRO[2H-1-BENZOPYRAN-2,3'-[3H]NAPHTHO[2,1-B]PYRAN]-7-AMINE", "inchikey": "BOGTVUXFYUTKBK-UHFFFAOYSA-N", "inchi": 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"O=Cl(=O)(=O)[O-].N=1C=2C=C(C(=CC2[O+]=C3C=C(NCC)C=4C=CC=CC4C13)NCC)C"}, {"compound_id": 3256340, "pref_name": "CINOLAZEPAM", "inchikey": "XAXMYHMKTCNRRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2", "smiles": "OC1N=C(c2ccccc2F)c2cc(Cl)ccc2N(CCC#N)C1=O"}, {"compound_id": 3461000, "pref_name": "2-(NITROMETHYLENE)-1,3-THIAZINANE ", "inchikey": "LZTIMERBDGGAJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O2S/c8-7(9)4-5-6-2-1-3-10-5/h4,6H,1-3H2", "smiles": "[O-][N+](=O)C=C1NCCCS1"}, {"compound_id": 3232830, "pref_name": "NITRICHOLINE PERCHLORATE", "inchikey": "BZKRACMUAUSOKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N2O3/c1-7(2,3)4-5-10-6(8)9/h4-5H2,1-3H3/q+1", "smiles": "C[N+](C)(C)CCO[N+]([O-])=O.[O-][Cl](=O)(=O)=O"}, {"compound_id": 3205152, "pref_name": "3,9-PERYLENEDICARBOXYLIC ACID, BIS(2-METHYLPROPYL) ESTER", "inchikey": "YLNJGHNUXCVDIX-UHFFFAOYSA-N", "inchi": 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CYCLOPENTYLMETHYL OXALATE", "inchikey": "CBFPNOQLAPBZEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17BrClF3N2O4/c22-16-15(9-27)17(13-5-7-14(23)8-6-13)28(18(16)21(24,25)26)11-32-20(30)19(29)31-10-12-3-1-2-4-12/h5-8,12H,1-4,10-11H2", "smiles": "FC(F)(F)c1c(Br)c(C#N)c(c2ccc(Cl)cc2)n1COC(=O)C(=O)OCC3CCCC3"}, {"compound_id": 3427137, "pref_name": "1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-5-CHLORO-1H-BENZO[D]IMIDAZOLE ", "inchikey": "XZUFBTOCSLJFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23ClN6/c1-2-3-8-24-27-22-15-19(26)13-14-23(22)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15H,2-3,8,16H2,1H3,(H,28,29,30,31)", "smiles": "CCCCc1nc2cc(Cl)ccc2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3245892, "pref_name": "BENZENESULFONAMIDE, 3-NITRO-", "inchikey": "TXTQURPQLVHJRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12)", "smiles": "NS(=O)(=O)c1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3445502, "pref_name": "1-(4-BROMOPHENYL)-4-((2,5-DIHYDROXYPHENACYL)-3-METHYL)-4,5-DIHYDROPYRAZOL-5-ONE", "inchikey": "KGVIIVFABXHCJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrN2O4/c1-10-14(9-17(24)15-8-13(22)6-7-16(15)23)18(25)21(20-10)12-4-2-11(19)3-5-12/h2-8,14,22-23H,9H2,1H3", "smiles": "CC1=NN(C(=O)C1CC(=O)c2cc(O)ccc2O)c3ccc(Br)cc3"}, {"compound_id": 3441484, "pref_name": "5-((5-(4-BROMOPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)-2-TERT-BUTYL-4-CHLOROPYRIDAZIN-3(2H)-ONE", "inchikey": "ZAZAPEMUOUEMIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16BrClN4O3/c1-17(2,3)23-16(24)14(19)12(8-20-23)25-9-13-21-22-15(26-13)10-4-6-11(18)7-5-10/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccc(Br)cc3"}, {"compound_id": 3216209, "pref_name": "PHENOL, 2,4-DICHLORO-6-NITRO-", "inchikey": "LYPMXMBQPXPNIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H", "smiles": "Oc1c(cc(Cl)cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3235629, "pref_name": "2-CARBOXYL MALONIC ACID", "inchikey": "RKGQUTNLMXNUME-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O6/c5-2(6)1(3(7)8)4(9)10/h1H,(H,5,6)(H,7,8)(H,9,10)", "smiles": "C(C(=O)O)(C(=O)O)C(=O)O"}, {"compound_id": 3211817, "pref_name": "(Z)-2-(3,3-DIMETHYLCYCLOHEXYLIDENE)ETHANOL", "inchikey": "SHYLMMBHTKLAJS-UITAMQMPSA-N", "inchi": "InChI=1S/C10H18O/c1-10(2)6-3-4-9(8-10)5-7-11/h5,11H,3-4,6-8H2,1-2H3/b9-5+", "smiles": "CC1(C)CCCC(=CCO)C1"}, {"compound_id": 3239323, "pref_name": "3,4-DICHLORONITROBENZENE", "inchikey": "NTBYINQTYWZXLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H", "smiles": "Clc1ccc(cc1Cl)N(=O)=O"}, {"compound_id": 3231633, "pref_name": "(\u00b1)-CYTISINE", "inchikey": "ANJTVLIZGCUXLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2", "smiles": "C1C2CNCC1C3=CC=CC(=O)N3C2"}, {"compound_id": 3454805, "pref_name": "5,7-DIMETHOXY-1,1-DIMETHYL-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "XQXJCTLWOOCPBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-14(2)7-5-6-11-12(14)8-10(15-3)9-13(11)16-4/h8-9H,5-7H2,1-4H3", "smiles": "COc1cc(OC)c2CCCC(C)(C)c2c1"}, {"compound_id": 3247408, "pref_name": "1,1,1,2,2,3,3-HEPTACHLOROPROPANE", "inchikey": "YFIIENAGGCUHIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl7/c4-1(5)2(6,7)3(8,9)10/h1H", "smiles": "ClC(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3431175, "pref_name": "PALMITOLEIC ACID", "inchikey": "SECPZKHBENQXJG-FPLPWBNLSA-N", "inchi": "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-", "smiles": "CCCCCC\\C=C/CCCCCCCC(=O)O"}, {"compound_id": 3234464, "pref_name": "(3AS,4R,5E,9R,11AS)-3A,4,7,8,9,10,11,11A-OCTAHYDRO-4,9-DIHYDROXY-6-METHYL-3,10-BIS(METHYLENE)CYCLODECA[B]FURAN-2(3H)-ONE (TATRIDIN B)", "inchikey": "KNEQPJSDSYNUHP-RFPYWGSLSA-N", "inchi": "InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12-,13+,14+/m1/s1", "smiles": "C/C/1=C[C@H]([C@H]2[C@H](CC(=C)[C@@H](CC1)O)OC(=O)C2=C)O"}, {"compound_id": 3249061, "pref_name": "4,4'-CARBONIMIDOYLBIS[N,N-DIMETHYLANILINIUM] SULPHATE", "inchikey": "NLMWARNXMUCDRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O8S2/c1-9-5-7-13(16(11(9)3)19-27-29(21,22)23)15(18)14-8-6-10(2)12(4)17(14)20-28-30(24,25)26/h5-8,18-20H,1-4H3,(H,21,22,23)(H,24,25,26)", "smiles": "Cc1ccc(C(=N)c2ccc(C)c(C)c2NO[S](O)(=O)=O)c(NO[S](O)(=O)=O)c1C"}, {"compound_id": 3122939, "pref_name": "WITHANOLIDE D", "inchikey": "SASUFNRGCZMRFD-JCUIILOWSA-N", "inchi": "InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1", "smiles": "CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1"}, {"compound_id": 3248479, "pref_name": "3,7,11-TRIMETHYLDODECA-1,6,10-TRIEN-3-YL PROPIONATE", "inchikey": "NPSBIIPKEQTFPA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O2/c1-7-17(19)20-18(6,8-2)14-10-13-16(5)12-9-11-15(3)4/h8,11,13H,2,7,9-10,12,14H2,1,3-6H3", "smiles": "O=C(OC(C=C)(C)CCC=C(C)CCC=C(C)C)CC"}, {"compound_id": 3429786, "pref_name": "1-PROPANESULFONAMIDE-N,N'-1,2-ETHANEDIYLBIS ", "inchikey": "KMSJFXIYNQXVIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2O4S2/c1-3-7-15(11,12)9-5-6-10-16(13,14)8-4-2/h9-10H,3-8H2,1-2H3", "smiles": "CCCS(=O)(=O)NCCNS(=O)(=O)CCC"}, {"compound_id": 3254641, "pref_name": "9-METHYLDECAN-1-OL", "inchikey": "JTKHUJNVHQWSAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O/c1-11(2)9-7-5-3-4-6-8-10-12/h11-12H,3-10H2,1-2H3", "smiles": "CC(C)CCCCCCCCO"}, {"compound_id": 3253575, "pref_name": "2,2'-((4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)IMINO)BISETHANOL", "inchikey": "GAVNYHWVCOTMTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10Cl2N4O2/c8-5-10-6(9)12-7(11-5)13(1-3-14)2-4-15/h14-15H,1-4H2", "smiles": "OCCN(CCO)c1nc(Cl)nc(Cl)n1"}, {"compound_id": 3204978, "pref_name": "2-[6-(2,2-DICYANOVINYL)-1,2,3,4-TETRAHYDRO-2,2,4,7-TETRAMETHYLQUINOLIN-1-YL]ETHYL CARBANILATE", "inchikey": "MBGQLEMLPRDFQM-UHFFFAOYSA-N", "inchi": "InChI=1/C26H28N4O2/c1-18-12-24-23(14-21(18)13-20(16-27)17-28)19(2)15-26(3,4)30(24)10-11-32-25(31)29-22-8-6-5-7-9-22/h5-9,12-14,19H,10-11,15H2,1-4H3,(H,29,31)", "smiles": "N#CC(C#N)=CC1=CC2=C(C=C1C)N(CCOC(=O)NC=3C=CC=CC3)C(C)(C)CC2C"}, {"compound_id": 3441755, "pref_name": "(2,3-DICHLOROPHENYL)(HYDROXY)METHYLPHOSPHONIC ACID", "inchikey": "SWTJDYXQUXJSDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl2O4P/c8-5-3-1-2-4(6(5)9)7(10)14(11,12)13/h1-3,7,10H,(H2,11,12,13)", "smiles": "OC(c1cccc(Cl)c1Cl)P(=O)(O)O"}, {"compound_id": 3218028, "pref_name": "BROMOMETHYLMERCURY", "inchikey": "ZDHHIJSLJCLMPX-UHFFFAOYSA-M", "inchi": "InChI=1/CH3.BrH.Hg/h1H3;1H;/q;;+1/p-1/rCH3BrHg/c1-3-2/h1H3", "smiles": "Br[Hg]C"}, {"compound_id": 3235428, "pref_name": "ANATOXIN A(S)", "inchikey": "FYXHGVMFJYHPFX-ZCFIWIBFSA-N", "inchi": "InChI=1S/C7H17N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6H,4-5H2,1-3H3,(H2,8,9)(H,12,13)/t6-/m1/s1", "smiles": "COP(O)(=O)ON1[C@@H](CN(C)C)CN=C1N"}, {"compound_id": 2324030, "pref_name": "IOBENGUANE", "inchikey": "PDWUPXJEEYOOTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)", "smiles": "N=C(N)NCc1cccc(I)c1"}, {"compound_id": 3433217, "pref_name": "O,O-DIMETHYL ALPHA-(2-CHLORO-4-FLUOROPHENOXYACETOXY)-3-NITROBENZYLPHOSPHONATE", "inchikey": "OXUFDYNEEGIHDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClFNO8P/c1-25-29(24,26-2)17(11-4-3-5-13(8-11)20(22)23)28-16(21)10-27-15-7-6-12(19)9-14(15)18/h3-9,17H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)cc1Cl)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3430521, "pref_name": "VITEXIN", "inchikey": "SGEWCQFRYRRZDC-VPRICQMDSA-N", "inchi": "InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)cc4"}, {"compound_id": 3449858, "pref_name": "(R)-1-(4-ACETYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "DZFRNZRGTLMGLP-GFCCVEGCSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-12(14-6-4-3-5-7-14)18-17(21)19-16-10-8-15(9-11-16)13(2)20/h3-12H,1-2H3,(H2,18,19,21)/t12-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccc(cc1)C(=O)C)c2ccccc2"}, {"compound_id": 3205758, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(4-OXO-2-PHENYLCHROMEN-6-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "HNDAUHKJBIZLCM-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H18O9/c22-13-9-15(10-4-2-1-3-5-10)29-14-7-6-11(8-12(13)14)28-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "c1ccc(cc1)c1cc(=O)c2cc(ccc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3252105, "pref_name": "3,6,9,12-TETRAOXAHEXADECAN-1-OL, 15-METHYL-, HYDROGEN PHOSPHATE", "inchikey": "JCYSNWJUDYRPMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H55O12P/c1-25(2)5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-39(27,28)38-24-22-36-20-18-34-16-14-32-12-10-30-8-6-26(3)4/h25-26H,5-24H2,1-4H3,(H,27,28)", "smiles": "CC(C)CCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCC(C)C"}, {"compound_id": 3255459, "pref_name": "2-METHOXYETHYL (HYDROXYMETHYL)(METHOXYMETHYL)-CARBAMATE", "inchikey": "XVBWAFBKCBZQHU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO5/c1-11-3-4-13-7(10)8(5-9)6-12-2/h9H,3-6H2,1-2H3", "smiles": "O=C(OCCOC)N(CO)COC"}, {"compound_id": 3443186, "pref_name": "RAC-METHYL 4-(3,4-DICHLOROPHENYL)-5-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "BGJXZMTXHJZKQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H39Cl2N3O3/c1-24-31(33(26-15-16-29(37)30(38)23-26)32(25(2)40-24)35(43)44-3)34(42)39-19-10-20-41-21-17-36(18-22-41,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-16,23,33,40H,10,17-22H2,1-3H3,(H,39,42)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(Cl)c(Cl)c2)C(=O)NCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C"}, {"compound_id": 3458906, "pref_name": "7-(2-CHLORO-7-METHYLQUINOLIN-4-YLOXY)-4-METHYL-2H-CHROMEN-2-ONE", "inchikey": "TYYPTDMNSGDBNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClNO3/c1-11-3-5-15-16(7-11)22-19(21)10-18(15)24-13-4-6-14-12(2)8-20(23)25-17(14)9-13/h3-10H,1-2H3", "smiles": "CC1=CC(=O)Oc2cc(Oc3cc(Cl)nc4cc(C)ccc34)ccc12"}, {"compound_id": 3446807, "pref_name": "PROPYLENE GLYCOL-1,2-DI-(2-ETHYL HEXANOATE)", "inchikey": "FBTKWFMVXZKHQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O4/c1-6-10-14(8-3)16(18)20-12-13(5)21-17(19)15(9-4)11-7-2/h13-15H,6-12H2,1-5H3", "smiles": "CCCC(CC)C(=O)OCC(C)OC(=O)C(CC)CCC"}, {"compound_id": 3260781, "pref_name": "1-PENTENE, 4,4-DIMETHYL-", "inchikey": "KLCNJIQZXOQYTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14/c1-5-6-7(2,3)4/h5H,1,6H2,2-4H3", "smiles": "CC(C)(C)CC=C"}, {"compound_id": 3427744, "pref_name": "5-BUTYL-2-CYCLOPROPYLMETHYL-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "ZPQUNKVDDNKQMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N7O/c1-2-3-8-22-27-31(16-18-9-10-18)24(32)30(22)15-17-11-13-19(14-12-17)20-6-4-5-7-21(20)23-25-28-29-26-23/h4-7,11-14,18H,2-3,8-10,15-16H2,1H3,(H,25,26,28,29)", "smiles": "CCCCC1=NN(CC2CC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3438642, "pref_name": "3-((5-(PHENYLAMINO)-1,3,4-OXADIAZOL-2-YL)METHYL)-1,2,3-BENZOTRIAZIN-4(3H)-ONE", "inchikey": "CRKPIXUSUWGXNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N6O2/c23-15-12-8-4-5-9-13(12)18-21-22(15)10-14-19-20-16(24-14)17-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,20)", "smiles": "O=C1N(Cc2oc(Nc3ccccc3)nn2)N=Nc4ccccc14"}, {"compound_id": 3239822, "pref_name": "AKM 18", "inchikey": "JPCMTJCIXDBNGK-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCC(=O)C(=O)C1=C(C=CC=C1)C(=O)O"}, {"compound_id": 3246854, "pref_name": "ENVIOMYCIN", "inchikey": "NGAABGRZCOYPGS-ACJMHXMCSA-N", "inchi": "InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h10-12,14-16,18,39-41H,1-9,26-27H2,(H,31,47)(H,33,42)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/t10?,11?,12?,14?,15?,16?,18-/m1/s1", "smiles": "NCCC(O)C(N)CC(=O)NC1CNC(=O)[C@H](NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC1=O)=CNC(N)=O)C2CCN=C(N)N2"}, {"compound_id": 3254487, "pref_name": "4-ETHYLPHENYL 4-PROPYLBENZOATE", "inchikey": "VCHQGFYIDWDLLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O2/c1-3-5-15-6-10-16(11-7-15)18(19)20-17-12-8-14(4-2)9-13-17/h6-13H,3-5H2,1-2H3", "smiles": "CCCc1ccc(cc1)C(=O)Oc1ccc(CC)cc1"}, {"compound_id": 3250096, "pref_name": "ETHYL 3A,7A,12A-TRIHYDROXY-5\u00df-CHOLAN-24-OATE", "inchikey": "FPDXMWHJGOCDQJ-HZAMXZRMSA-N", "inchi": "InChI=1/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3", "smiles": "O=C(OCC)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C"}, {"compound_id": 3226494, "pref_name": "2-METHYLPENTADECANOIC ACID", "inchikey": "XEFOHUNTIRSZAC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18/h15H,3-14H2,1-2H3,(H,17,18)", "smiles": "O=C(O)C(C)CCCCCCCCCCCCC"}, {"compound_id": 2321050, "pref_name": "GSK2256294", "inchikey": "LQHDJQIMETZMPH-ZBFHGGJFSA-N", "inchi": "InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1", "smiles": "CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1"}, {"compound_id": 3223459, "pref_name": "BENZENE, 1,1'-SULFONYLBIS[4-METHYL-", "inchikey": "WEAYCYAIVOIUMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2S/c1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14/h3-10H,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3206773, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-BUTOXY-", "inchikey": "KPQVQWUNELODQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO/c1-2-3-12-19-17-10-8-16(9-11-17)15-6-4-14(13-18)5-7-15/h4-11H,2-3,12H2,1H3", "smiles": "CCCCOc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3430198, "pref_name": "SULFOMETURON", "inchikey": "FZMKKCQHDROFNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O5S/c1-8-7-9(2)16-13(15-8)17-14(21)18-24(22,23)11-6-4-3-5-10(11)12(19)20/h3-7H,1-2H3,(H,19,20)(H2,15,16,17,18,21)", "smiles": "Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1"}, {"compound_id": 3199432, "pref_name": "DIHYDROGEN 1-[2-[BIS(2-CARBOXYLATOETHYL)AMINO]ETHYL]-3-(CARBOXYLATOMETHYL)-2-HEPTYL-4,5-DIHYDRO-1H-IMIDAZOLIUM", "inchikey": "VLHPQAQVMBRLQG-UHFFFAOYSA-L", "inchi": "InChI=1/C20H37N3O6/c1-2-3-4-5-6-7-17-22(14-15-23(17)16-20(28)29)13-12-21(10-8-18(24)25)11-9-19(26)27/h17H,2-16H2,1H3,(H,24,25)(H,26,27)(H,28,29)/p-2", "smiles": "O=C([O-])CN1CC[NH+](CCN(CCC(=O)[O-])CCC(=O)[O-])C1CCCCCCC"}, {"compound_id": 3202435, "pref_name": "BUTYLTHIOBENZENE", "inchikey": "JETFNRIIPBNRAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14S/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3", "smiles": "CCCCSc1ccccc1"}, {"compound_id": 3431810, "pref_name": "1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE", "inchikey": "WEEGYLXZBRQIMU-WAAGHKOSSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+", "smiles": "C[C@@]12CC[C@@H](CC1)C(C)(C)O2"}, {"compound_id": 3449276, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(2-ETHOXY-4-ISOPROPYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "PUAYYCCQVPBTOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F2NO2/c1-4-24-18-10-13(12(2)3)8-9-14(18)17-11-25-20(23-17)19-15(21)6-5-7-16(19)22/h5-10,12,17H,4,11H2,1-3H3", "smiles": "CCOc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)C"}, {"compound_id": 3439973, "pref_name": "2-(4-(4-CYANOPHENYLAMINO)-6-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO)ACETIC ACID", "inchikey": "FGIASWAEYTVWMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N7O4/c1-29-16-5-3-2-4-15(16)17(10-18(29)30)33-22-27-20(24-12-19(31)32)26-21(28-22)25-14-8-6-13(11-23)7-9-14/h2-10H,12H2,1H3,(H,31,32)(H2,24,25,26,27,28)", "smiles": "CN1C(=O)C=C(Oc2nc(NCC(=O)O)nc(Nc3ccc(cc3)C#N)n2)c4ccccc14"}, {"compound_id": 3218948, "pref_name": "TETRASODIUM 7-[(1,8-DIHYDROXY-3,6-DISULPHONATO-2-NAPHTHYL)AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "JNWGHPWKVDMXIB-UHFFFAOYSA-J", "inchi": "InChI=1/C20H14N2O14S4.4Na/c23-15-7-12(37(25,26)27)4-10-5-17(40(34,35)36)19(20(24)18(10)15)22-21-11-2-1-9-3-13(38(28,29)30)8-16(14(9)6-11)39(31,32)33;;;;/h1-8,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C=2C(C1)=CC(=C(N=NC3=CC=C4C=C(C=C(C4=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C2O)S(=O)(=O)[O-]"}, {"compound_id": 3243549, "pref_name": "ETHYL 5-(METHYLTHIO)VALERATE", "inchikey": "PAXAYUXLROMDQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2S/c1-3-10-8(9)6-4-5-7-11-2/h3-7H2,1-2H3", "smiles": "CSCCCCC(=O)OCC"}, {"compound_id": 3459318, "pref_name": "4-CHLORO-N-METHYL-N-(2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-5-YL)ETHYL)BENZAMIDE DIHYDROBROMIDE", "inchikey": "YHQNRQDVRDBUNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27ClN4OS.2BrH/c1-3-9-24-11-13-25(14-12-24)20-22-15-18(27-20)8-10-23(2)19(26)16-4-6-17(21)7-5-16;;/h4-7,15H,3,8-14H2,1-2H3;2*1H", "smiles": "Br.Br.CCCN1CCN(CC1)c2ncc(CCN(C)C(=O)c3ccc(Cl)cc3)s2"}, {"compound_id": 3235273, "pref_name": "VITAMIN K7", "inchikey": "YJRCNAAPGQBVFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO/c1-7-6-10(13)8-4-2-3-5-9(8)11(7)12/h2-6,13H,12H2,1H3", "smiles": "Cc1c(N)c2c(cccc2)c(O)c1"}, {"compound_id": 2123866, "pref_name": "ERYTHROMYCIN", "inchikey": "ULGZDMOVFRHVEP-RWJQBGPGSA-N", "inchi": "InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O"}, {"compound_id": 3253588, "pref_name": "9-ALLYL-2-CHLOROTHIOXANTHEN-9-OL", "inchikey": "TVKIVQFMOWEWHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13ClOS/c1-2-9-16(18)12-5-3-4-6-14(12)19-15-8-7-11(17)10-13(15)16/h2-8,10,18H,1,9H2", "smiles": "ClC1=CC=C2SC=3C=CC=CC3C(O)(C2=C1)CC=C"}, {"compound_id": 3437833, "pref_name": "1-(4-ACETOXY-3-METHOXYPHENYL)ALLYL 2-(4-CHLOROPHENYL)-3-METHYLBUTANOATE", "inchikey": "WIAFRILQGXQLJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClO5/c1-6-19(17-9-12-20(28-15(4)25)21(13-17)27-5)29-23(26)22(14(2)3)16-7-10-18(24)11-8-16/h6-14,19,22H,1H2,2-5H3", "smiles": "COc1cc(ccc1OC(=O)C)C(OC(=O)C(C(C)C)c2ccc(Cl)cc2)C=C"}, {"compound_id": 3200994, "pref_name": "C12-ALKYL-6-ETHOXY-SULFATE", "inchikey": "BNYUUDPIQXXNHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O10S/c1-2-3-4-5-6-7-8-9-10-11-12-28-13-14-29-15-16-30-17-18-31-19-20-32-21-22-33-23-24-34-35(25,26)27/h2-24H2,1H3,(H,25,26,27)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3439030, "pref_name": "1-[(4-METHOXY-PHENYLCARBAMOYL)-METHYL]-3-(4-METHYLSULFANYL-PHENYL-CARBAMOYL)-PYRIDINIUM CHLORIDE", "inchikey": "BJLYTZPTZWYDBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O3S.ClH/c1-28-19-9-5-17(6-10-19)23-21(26)15-25-13-3-4-16(14-25)22(27)24-18-7-11-20(29-2)12-8-18;/h3-14H,15H2,1-2H3,(H-,23,24,26,27);1H", "smiles": "[Cl-].COc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccc(SC)cc3)cc1"}, {"compound_id": 3250109, "pref_name": "MANGANESE OXIDE (MNO2)", "inchikey": "NUJOXMJBOLGQSY-UHFFFAOYSA-N", "inchi": "InChI=1S/Mn.2O", "smiles": "O=[Mn]=O"}, {"compound_id": 3194054, "pref_name": "METHYL-N-ACETYL-N-L-ALANYL-N-L-ALANYL ALANINATE", "inchikey": "FKSWBCPVKXRWMC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H21N3O5/c1-6(13-9(4)16)10(17)14-7(2)11(18)15-8(3)12(19)20-5/h6-8H,1-5H3,(H,13,16)(H,14,17)(H,15,18)", "smiles": "O=C(NC(C(=O)NC(C(=O)NC(C(=O)OC)C)C)C)C"}, {"compound_id": 3431729, "pref_name": "1,1'-(3,3'-(9-OXO-9H-FLUORENE-2,7-DIYL)BIS(AZANEDIYL)BIS(3-OXOPROPANE-3,1-DIYL))BIS(1-METHYLPIPERIDINIUM)", "inchikey": "YOIQUPYUGMPKHA-UHFFFAOYSA-P", "inchi": "InChI=1S/C31H40N4O3/c1-34(15-5-3-6-16-34)19-13-29(36)32-23-9-11-25-26-12-10-24(22-28(26)31(38)27(25)21-23)33-30(37)14-20-35(2)17-7-4-8-18-35/h9-12,21-22H,3-8,13-20H2,1-2H3/p+2", "smiles": "C[N+]1(CCC(=O)Nc2ccc3c4ccc(NC(=O)CC[N+]5(C)CCCCC5)cc4C(=O)c3c2)CCCCC1"}, {"compound_id": 3250701, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-3-[(4-AMINOPHENYL)AZO]-5-HYDROXY-6-(PHENYLAZO)-", "inchikey": "GBUZSOVDCZSPKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N6O7S2/c23-13-6-8-15(9-7-13)26-27-20-16(36(30,31)32)10-12-11-17(37(33,34)35)21(22(29)18(12)19(20)24)28-25-14-4-2-1-3-5-14/h1-11,25H,23-24H2,(H,30,31,32)(H,33,34,35)/b27-26+,28-21-", "smiles": "Nc1ccc(cc1)N=Nc1c(cc2C=C(/C(=N/Nc3ccccc3)/C(=O)c2c1N)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3194693, "pref_name": "ETHYL 1-NAPHTHYL ETHER", "inchikey": "APWZAIZNWQFZBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3", "smiles": "CCOC1=CC=CC2=CC=CC=C21"}, {"compound_id": 3208301, "pref_name": "N-(1,1,3,3-TETRAMETHYLBUTYL)BENZOTHIAZOLE-2-SULPHENAMIDE", "inchikey": "XKIDASBNXGXGLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2S2/c1-14(2,3)10-15(4,5)17-19-13-16-11-8-6-7-9-12(11)18-13/h6-9,17H,10H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)NSc1nc2c(s1)cccc2"}, {"compound_id": 3452300, "pref_name": "1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-7-[4-{5-(2-OXO-2-PMETHOXYPHENYLETHYLTHIO)-1,3,4-THIADIAZOL-2-YL}PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "QIOYIXYGWFSTRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26FN5O5S2/c1-39-18-6-2-16(3-7-18)24(35)15-40-28-31-30-27(41-28)33-10-8-32(9-11-33)23-13-22-19(12-21(23)29)25(36)20(26(37)38)14-34(22)17-4-5-17/h2-3,6-7,12-14,17H,4-5,8-11,15H2,1H3,(H,37,38)", "smiles": "COc1ccc(cc1)C(=O)CSc2nnc(s2)N3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6"}, {"compound_id": 3222502, "pref_name": "P-[4,5-DIHYDRO-3-METHYL-4-[[4-METHYL-3-[(PHENYLAMINO)SULPHONYL]PHENYL]AZO]-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "DNNYNDQWWWDTPP-UHFFFAOYSA-N", "inchi": "InChI=1/C23H21N5O6S2/c1-15-8-9-18(14-21(15)35(30,31)27-17-6-4-3-5-7-17)24-25-22-16(2)26-28(23(22)29)19-10-12-20(13-11-19)36(32,33)34/h3-14,22,27H,1-2H3,(H,32,33,34)", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=C(C(=C2)S(=O)(=O)NC=3C=CC=CC3)C)C4=CC=C(C=C4)S(=O)(=O)O"}, {"compound_id": 3433199, "pref_name": "O,O-DIMETHYL ALPHA-PHENOXYACETOXYBENZYLPHOSPHONATE", "inchikey": "OVPRLDDYELAVAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19O6P/c1-20-24(19,21-2)17(14-9-5-3-6-10-14)23-16(18)13-22-15-11-7-4-8-12-15/h3-12,17H,13H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccccc1)c2ccccc2"}, {"compound_id": 3222412, "pref_name": "N-(TERT-BUTYL)DECAHYDROISOQUINOLINE-3-CARBOXAMIDE", "inchikey": "UPZBXVBPICTBDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)", "smiles": "CC(C)(C)NC(=O)C1CC2CCCCC2CN1"}, {"compound_id": 2324808, "pref_name": "IDH305", "inchikey": "DCGDPJCUIKLTDU-QWQRMKEZSA-N", "inchi": "InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14+,18-/m1/s1", "smiles": "Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1"}, {"compound_id": 3442763, "pref_name": "3-(5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL)-2-(4-CHLOROSTYRYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "UVAFYQKUACTGEJ-VGOFMYFVSA-N", "inchi": "InChI=1S/C24H14Cl2N4O2/c25-17-10-5-15(6-11-17)7-14-21-27-20-4-2-1-3-19(20)23(31)30(21)24-29-28-22(32-24)16-8-12-18(26)13-9-16/h1-14H/b14-7+", "smiles": "Clc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4oc(nn4)c5ccc(Cl)cc5)cc1"}, {"compound_id": 3456917, "pref_name": "(E)-(2-((2-METHOXYPHENOXY)METHYL)PHENYL)(1,3,4-OXADIAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "IAFFCBLXAJWTRF-HEHNFIMWSA-N", "inchi": "InChI=1S/C18H17N3O4/c1-22-15-9-5-6-10-16(15)24-11-13-7-3-4-8-14(13)17(21-23-2)18-20-19-12-25-18/h3-10,12H,11H2,1-2H3/b21-17+", "smiles": "CO\\N=C(\\c1ocnn1)/c2ccccc2COc3ccccc3OC"}, {"compound_id": 3458439, "pref_name": "N'-[1-(4-HYDROXYPHENYL)ETHYLIDENE]PIPERAZINE-1-CARBOTHIOHYDRAZIDE", "inchikey": "IIDMDSHQDHWSOD-XNTDXEJSSA-N", "inchi": "InChI=1S/C13H18N4OS/c1-10(11-2-4-12(18)5-3-11)15-16-13(19)17-8-6-14-7-9-17/h2-5,14,18H,6-9H2,1H3,(H,16,19)/b15-10+", "smiles": "C\\C(=N/NC(=S)N1CCNCC1)\\c2ccc(O)cc2"}, {"compound_id": 3449520, "pref_name": "4-(4-BUTOXYPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "XWBAIEJNFKLPBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19F2NO2/c1-2-3-11-23-14-9-7-13(8-10-14)17-12-24-19(22-17)18-15(20)5-4-6-16(18)21/h4-10,17H,2-3,11-12H2,1H3", "smiles": "CCCCOc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3446597, "pref_name": "3,6-DICHLORO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "KONQHUIVKIAMNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H3Cl3F6N4O4/c14-5-1-4(13(20,21)22)10(16)24-11(5)23-8-6(25(27)28)2-3(12(17,18)19)7(15)9(8)26(29)30/h1-2H,(H,23,24)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2nc(Cl)c(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3215994, "pref_name": "ETHYL (METHYLTHIO)ACETATE", "inchikey": "MDIAKIHKBBNYHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3", "smiles": "CCOC(=O)CSC"}, {"compound_id": 3429206, "pref_name": "5-CHLORO-3-(2,6-DIFLUOROBENZYL)BENZO[D]OXAZOL-2(3H)-ONE ", "inchikey": "JQJAAKXNMHKJJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClF2NO2/c15-8-4-5-13-12(6-8)18(14(19)20-13)7-9-10(16)2-1-3-11(9)17/h1-6H,7H2", "smiles": "Fc1cccc(F)c1CN2C(=O)Oc3ccc(Cl)cc23"}, {"compound_id": 3248773, "pref_name": "ALANINE  GLUTAMATE", "inchikey": "VYZAGTDAHUIRQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1", "smiles": "C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O"}, {"compound_id": 3230165, "pref_name": "MOFEGILINE", "inchikey": "VXLBSYHAEKDUSU-JXMROGBWSA-N", "inchi": "InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+", "smiles": "NCC(/CCc1ccc(F)cc1)=C/F"}, {"compound_id": 3234707, "pref_name": "GUAIACOLSULFONIC ACID", "inchikey": "GUAPLPVVNZYPSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O5S/c8-5-12-6-3-1-2-4-7(6)13(9,10)11/h1-4,8H,5H2,(H,9,10,11)", "smiles": "OCOc1ccccc1S(O)(=O)=O"}, {"compound_id": 3228233, "pref_name": "3-METHYLCYCLOHEX-2-EN-1-YL ACETATE", "inchikey": "LGVFVTJGGYGQOS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O2/c1-7-4-3-5-9(6-7)11-8(2)10/h6,9H,3-5H2,1-2H3", "smiles": "O=C(OC1C=C(C)CCC1)C"}, {"compound_id": 3438333, "pref_name": "4-(5-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)-4,5-DIHYDROISOXAZOL-3-YL)ANILINE", "inchikey": "JQJZHZSLCCRPJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N4O/c1-17-24(23-16-22(28-30-23)18-12-14-20(26)15-13-18)25(19-8-4-2-5-9-19)29(27-17)21-10-6-3-7-11-21/h2-15,23H,16,26H2,1H3", "smiles": "Cc1nn(c2ccccc2)c(c3ccccc3)c1C4CC(=NO4)c5ccc(N)cc5"}, {"compound_id": 3457194, "pref_name": "(E/Z)-3-(1-PHENYL-1-BUTENYL)PYRIDINE", "inchikey": "UVFAVZLAJTUFCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N/c1-2-7-15(13-8-4-3-5-9-13)14-10-6-11-16-12-14/h3-12H,2H2,1H3", "smiles": "CC\\C=C(/c1ccccc1)\\c2cccnc2"}, {"compound_id": 2324524, "pref_name": "GSK2879552", "inchikey": "LRULVYSBRWUVGR-FCHUYYIVSA-N", "inchi": "InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1", "smiles": "O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1"}, {"compound_id": 3203101, "pref_name": "1,7-DIMETHYLURIC ACID", "inchikey": "NOFNCLGCUJJPKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)", "smiles": "CN1C2=C(NC1=O)NC(=O)N(C2=O)C"}, {"compound_id": 3236081, "pref_name": "(.+-.)-13-ETHYL-17-HYDROXY-18,19-DINOR-17.ALPHA.-PREGN-4-EN-3-ONE", "inchikey": "FTBJKONNNSKOLX-AGXYOXJUSA-N", "inchi": "InChI=1S/C21H32O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h13,16-19,23H,3-12H2,1-2H3/t16?,17-,18?,19+,20?,21+/m1/s1", "smiles": "CC[C@]1(O)CC[C@H]2C3CCC4=CC(=O)CCC4[C@H]3CCC12CC"}, {"compound_id": 3122930, "pref_name": "ZED-1227", "inchikey": "VHGWUSABWIEXKQ-BEBFYNPSSA-N", "inchi": "InChI=1S/C26H36N6O6/c1-5-18(6-2)14-28-22(33)16-32-13-9-11-20(26(32)37)30-24(35)19(10-7-8-12-23(34)38-4)29-25(36)21-15-27-17-31(21)3/h8-9,11-13,15,17-19H,5-7,10,14,16H2,1-4H3,(H,28,33)(H,29,36)(H,30,35)/b12-8+/t19-/m0/s1", "smiles": "CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c2cncn2C)c1=O"}, {"compound_id": 3457572, "pref_name": "4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-2-(PIPERIDIN-1-YLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "MQWHXHKNVPLFGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N6O/c1-14-17-21(13-19-7-3-2-4-8-19)15(22)20(14)10-5-9-18-11-6-16-12-18/h6,11-12H,2-5,7-10,13H2,1H3", "smiles": "CC1=NN(CN2CCCCC2)C(=O)N1CCCn3ccnc3"}, {"compound_id": 3206948, "pref_name": "METHYL 3-ETHOXY-2-BUTENOATE", "inchikey": "ORXGGVRQTQZUJW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O3/c1-4-10-6(2)5-7(8)9-3/h5H,4H2,1-3H3", "smiles": "O=C(OC)C=C(OCC)C"}, {"compound_id": 3213730, "pref_name": "ETHYL 2-METHYLHEPTANOATE", "inchikey": "GGJCZSUQNJRNNU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-4-6-7-8-9(3)10(11)12-5-2/h9H,4-8H2,1-3H3", "smiles": "O=C(OCC)C(C)CCCCC"}, {"compound_id": 3433847, "pref_name": "1-HEXANOYL-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "LQTTUPUDEPZHER-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O2/c1-4-5-6-11-15(19)18-14-10-8-7-9-13(14)17(12(2)3)16(18)20/h7-10H,2,4-6,11H2,1,3H3", "smiles": "CCCCCC(=O)N1C(=O)N(C(=C)C)c2ccccc12"}, {"compound_id": 3435008, "pref_name": "N-(6-(2,4-DICHLOROPHENOXY)PYRIDAZIN-3-YLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "IXTLQVKIQMSNRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10Cl2F2N4O3/c19-9-4-5-13(10(20)8-9)29-15-7-6-14(25-26-15)23-18(28)24-17(27)16-11(21)2-1-3-12(16)22/h1-8H,(H2,23,24,25,27,28)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Oc3ccc(Cl)cc3Cl)nn2"}, {"compound_id": 3454140, "pref_name": "N2-(5-CHLORO-2-METHYLPHENYL)-N3-ETHYL-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "TVXJOIBVAFPZKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN4O2/c1-5-19-16(23)14-15(21-11(4)10(3)20-14)17(24)22-13-8-12(18)7-6-9(13)2/h6-8H,5H2,1-4H3,(H,19,23)(H,22,24)", "smiles": "CCNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2C"}, {"compound_id": 3220667, "pref_name": "BENZYL(HEXADECYL)BIS(2-HYDROXYPROPYL)AMMONIUM CHLORIDE", "inchikey": "XURDIXCMWFXRBV-UHFFFAOYSA-M", "inchi": "InChI=1/C29H54NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(24-27(2)31,25-28(3)32)26-29-21-18-17-19-22-29;/h17-19,21-22,27-28,31-32H,4-16,20,23-26H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].OC(C)C[N+](CC=1C=CC=CC1)(CCCCCCCCCCCCCCCC)CC(O)C"}, {"compound_id": 3220649, "pref_name": "LEUROSIDINE", "inchikey": "JXLYSJRDGCGARV-KSNABSRWSA-N", "inchi": "InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42+,43+,44+,45-,46-/m0/s1", "smiles": "CC[C@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O"}, {"compound_id": 3252455, "pref_name": "5-(ACETYLAMINO)-3-[[4-[[3-[[[4-[2,4-BIS(TERT-PENTYL)PHENOXY]BUTYL]AMINO]CARBONYL]-4-HYDROXY-1-NAPHTHYL]OXY]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "NZCVUOKHPIGKMF-UHFFFAOYSA-N", "inchi": "InChI=1/C49H54N4O12S2/c1-8-48(4,5)31-16-21-40(38(26-31)49(6,7)9-2)64-23-13-12-22-50-47(57)37-28-41(35-14-10-11-15-36(35)45(37)55)65-33-19-17-32(18-20-33)52-53-44-42(67(61,62)63)25-30-24-34(66(58,59)60)27-39(51-29(3)54)43(30)46(44)56/h10-11,14-21,24-28,55-56H,8-9,12-13,22-23H2,1-7H3,(H,50,57)(H,51,54)(H,58,59,60)(H,61,62,63)", "smiles": "O=C(NCCCCOC1=CC=C(C=C1C(C)(C)CC)C(C)(C)CC)C=2C=C(OC3=CC=C(N=NC4=C(O)C5=C(C=C(C=C5NC(=O)C)S(=O)(=O)O)C=C4S(=O)(=O)O)C=C3)C=6C=CC=CC6C2O"}, {"compound_id": 3217048, "pref_name": "FENPROPATHRIN", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3", "smiles": "CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C"}, {"compound_id": 3249425, "pref_name": "TRISODIUM 4-[[4-[[(2,3-DICHLORO-6-QUINOXALINYL)CARBONYL]AMINO]-2-SULPHONATOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "RJGNVZNQMMHZLS-UHFFFAOYSA-K", "inchi": "InChI=1/C25H15Cl2N7O10S2.3Na/c26-21-22(27)30-17-9-11(1-7-15(17)29-21)23(35)28-12-2-8-16(18(10-12)46(42,43)44)31-32-19-20(25(37)38)33-34(24(19)36)13-3-5-14(6-4-13)45(39,40)41;;;/h1-10,19H,(H,28,35)(H,37,38)(H,39,40,41)(H,42,43,44);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC=C(C=C2S(=O)(=O)[O-])NC(=O)C=3C=CC4=NC(Cl)=C(Cl)N=C4C3)C5=CC=C(C=C5)S(=O)(=O)[O-]"}, {"compound_id": 3215746, "pref_name": "3-[4-(1,1-DIMETHYLETHYL)PHENYL]-2-PROPENAL", "inchikey": "ICSATJUWLAEQQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h4-10H,1-3H3", "smiles": "CC(C)(C)c1ccc(C=CC=O)cc1"}, {"compound_id": 3225410, "pref_name": "[D\u2010ASP3,(E)\u2010DHB7]MC\u2010HTYHTY", "inchikey": "DGGUSUVUIGDKFF-VABYWWARSA-N", "inchi": "InChI=1S/C56H71N7O14/c1-7-41-52(70)57-35(5)51(69)61-44(26-19-37-16-22-40(65)23-17-37)54(72)63-46(56(75)76)31-49(67)59-43(25-18-36-14-20-39(64)21-15-36)53(71)60-42(34(4)50(68)62-45(55(73)74)27-28-48(66)58-41)24-13-32(2)29-33(3)47(77-6)30-38-11-9-8-10-12-38/h7-17,20-24,29,33-35,42-47,64-65H,18-19,25-28,30-31H2,1-6H3,(H,57,70)(H,58,66)(H,59,67)(H,60,71)(H,61,69)(H,62,68)(H,63,72)(H,73,74)(H,75,76)/b24-13+,32-29+,41-7+/t33-,34-,35+,42-,43-,44-,45+,46+,47-/m0/s1", "smiles": "O=C(N/C(C(N[C@@H](C1=O)C)=O)=C/C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCC3=CC=C(O)C=C3)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCC4=CC=C(O)C=C4)=O)=O)=O)=O"}, {"compound_id": 3453218, "pref_name": "5-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)-4-(4-FLUOROPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL", "inchikey": "YZXNJSOOFYWEIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15FN6S2/c23-16-11-13-18(14-12-16)29-20(30)25-27-22(29)31-21-26-24-19(15-7-3-1-4-8-15)28(21)17-9-5-2-6-10-17/h1-14H,(H,25,30)", "smiles": "Fc1ccc(cc1)n2c(S)nnc2Sc3nnc(c4ccccc4)n3c5ccccc5"}, {"compound_id": 3242951, "pref_name": "2,4,5-TRICHLOROPHENYL ISOTHIOCYANATE", "inchikey": "PJLRSYLEFZNICX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2Cl3NS/c8-4-1-6(10)7(11-3-12)2-5(4)9/h1-2H", "smiles": "Clc1cc(Cl)c(cc1Cl)N=C=S"}, {"compound_id": 3439397, "pref_name": "3-ACETYL-4-OXO-6,8-DIMETHYL-1,4-DIHYDRO-1,2,4-TRIAZINO[4,3-E]PURINE-7,9(6H,8H)-DIONE", "inchikey": "GDCXFGYFAFDQLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N6O4/c1-4(18)5-9(20)17-7-6(12-10(17)14-13-5)8(19)16(3)11(21)15(7)2/h1-3H3,(H,12,14)", "smiles": "CN1C(=O)N(C)c2c(nc3NN=C(C(=O)C)C(=O)n23)C1=O"}, {"compound_id": 3203350, "pref_name": "4-METHYL-2,6-DIMETHOXYPHENOL", "inchikey": "ZFBNNSOJNZBLLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3", "smiles": "COc1cc(C)cc(OC)c1O"}, {"compound_id": 3237073, "pref_name": "PROPYL DOCETRIZOATE", "inchikey": "DEVLRUOLAOLLCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14I3NO4/c1-4-5-22-14(21)11-9(15)6-10(16)13(12(11)17)18(7(2)19)8(3)20/h6H,4-5H2,1-3H3", "smiles": "CCCOC(=O)c1c(I)cc(I)c(N(C(C)=O)C(C)=O)c1I"}, {"compound_id": 3243115, "pref_name": "5-THIAZOLEETHANOL, 2,5-DIHYDRO-4-METHYL-", "inchikey": "CJZPPTPIWLYBJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NOS/c1-5-6(2-3-8)9-4-7-5/h6,8H,2-4H2,1H3", "smiles": "CC1=NCSC1CCO"}, {"compound_id": 3250528, "pref_name": "DODEC-2-ENYLOXIRANE", "inchikey": "QNRDSEBPIRXMOA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15-14/h10-11,14H,2-9,12-13H2,1H3", "smiles": "O1CC1CC=CCCCCCCCCC"}, {"compound_id": 3235115, "pref_name": "METHYL 2,4-DICHLOROBENZOATE", "inchikey": "VCRWILYAWSRHBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3", "smiles": "COC(=O)c1c(Cl)cc(Cl)cc1"}, {"compound_id": 3215238, "pref_name": "9,9'-[AZOBIS(P-PHENYLENEAZO)]BIS[2,3,6,7-TETRAHYDRO-1H,5H-BENZO[IJ]QUINOLIZINE]", "inchikey": "GDKOEXXUQDZOLC-UHFFFAOYSA-N", "inchi": "InChI=1/C36H36N8/c1-5-25-21-33(22-26-6-2-18-43(17-1)35(25)26)41-39-31-13-9-29(10-14-31)37-38-30-11-15-32(16-12-30)40-42-34-23-27-7-3-19-44-20-4-8-28(24-34)36(27)44/h9-16,21-24H,1-8,17-20H2", "smiles": "N(=NC1=CC=C(N=NC=2C=C3C4=C(C2)CCCN4CCC3)C=C1)C5=CC=C(N=NC=6C=C7C8=C(C6)CCCN8CCC7)C=C5"}, {"compound_id": 3255005, "pref_name": "TRANS-2,4'-VINYLENEDIPYRIDINE", "inchikey": "RETWYDZOYDJBIX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10N2/c1-2-8-14-12(3-1)5-4-11-6-9-13-10-7-11/h1-10H", "smiles": "N=1C=CC(=CC1)C=CC2=NC=CC=C2"}, {"compound_id": 3228682, "pref_name": "O-PHENYLENEBIS(DIMETHYLARSINE)", "inchikey": "HUBWRAMPQVYBRS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16As2/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8H,1-4H3", "smiles": "C[As](C)c1ccccc1[As](C)C"}, {"compound_id": 2324054, "pref_name": "SEVOFLURANE", "inchikey": "DFEYYRMXOJXZRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2", "smiles": "FCOC(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3435742, "pref_name": "R(-)-6-[4-(3,4,5-TRIMETHOXYBENZAL)AMINO]PHENYL-5-METHYL-4,5-DIHYDRO-3(2H)-PYRIDAZINONE", "inchikey": "RQODRSLLCAFVLI-UMYHVIPVSA-N", "inchi": "InChI=1S/C21H23N3O4/c1-13-9-19(25)23-24-20(13)15-5-7-16(8-6-15)22-12-14-10-17(26-2)21(28-4)18(11-14)27-3/h5-8,10-13H,9H2,1-4H3,(H,23,25)/b22-12+/t13-/m1/s1", "smiles": "COc1cc(\\C=N\\c2ccc(cc2)C3=NNC(=O)C[C@H]3C)cc(OC)c1OC"}, {"compound_id": 3206187, "pref_name": "N-(2,4-DIMETHOXY-BENZYL)-N'-(2-PYRIDIN-2-YL-ETHYL)-OXALAMIDE", "inchikey": "HETCYFFYGYGQSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O4/c1-24-15-7-6-13(16(11-15)25-2)12-21-18(23)17(22)20-10-8-14-5-3-4-9-19-14/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)(H,21,23)", "smiles": "COC1=CC(=C(C=C1)CNC(=O)C(=O)NCCC2=CC=CC=N2)OC"}, {"compound_id": 3441195, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYL-N'-BUTOXYSULFANYL-BENZOHYDRAZIDE", "inchikey": "RCGKQMLXESGFDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O3S/c1-8-10-15-31-32-28(25(30)22-13-11-21(9-2)12-14-22)27(26(5,6)7)24(29)23-17-19(3)16-20(4)18-23/h11-14,16-18H,8-10,15H2,1-7H3", "smiles": "CCCCOSN(N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)c2ccc(CC)cc2"}, {"compound_id": 3219073, "pref_name": "DJENKOLIC ACID", "inchikey": "JMQMNWIBUCGUDO-WHFBIAKZSA-N", "inchi": "InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1", "smiles": "N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O"}, {"compound_id": 3240736, "pref_name": "CEFTIOFUR", "inchikey": "ZBHXIWJRIFEVQY-IHMPYVIRSA-N", "inchi": "InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1", "smiles": "CON=C(/C(=O)N[C@H]1[C@H]2SCC(CSC(=O)c3ccco3)=C(N2C1=O)C(O)=O)c1csc(N)n1"}, {"compound_id": 3262435, "pref_name": "DODECENE, 1-CHLORO-", "inchikey": "TWZIVEXYNWAOMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h11-12H,2-10H2,1H3/b12-11+", "smiles": "CCCCCCCCCC/C=C/Cl"}, {"compound_id": 3193637, "pref_name": "BENZOBARBITAL", "inchikey": "QMOWPJIFTHVQMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)", "smiles": "CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3"}, {"compound_id": 2123567, "pref_name": "CYSTEINE HYDROCHLORIDE", "inchikey": "IFQSXNOEEPCSLW-DKWTVANSSA-N", "inchi": "InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m0./s1", "smiles": "Cl.N[C@@H](CS)C(=O)O"}, {"compound_id": 2321168, "pref_name": "AMMONIUM TRICHLOROTELLURATE", "inchikey": "DXZFFLRJVDZCMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5Cl3O2Te.H3N/c3-8(4,5)6-1-2-7-8;/h8H,1-2H2;1H3", "smiles": "Cl[TeH]1(Cl)(Cl)OCCO1.N"}, {"compound_id": 3217541, "pref_name": "CYCLOOCTANE-1,4-DIOL", "inchikey": "BIYRBPAUTLBNTB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c9-7-3-1-2-4-8(10)6-5-7/h7-10H,1-6H2", "smiles": "OC1CCCCC(O)CC1"}, {"compound_id": 3194420, "pref_name": "RIFAMIDE", "inchikey": "VFYNXKZVOUXHDX-LEAZWPGHNA-N", "inchi": "InChI=1/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/b15-14+,18-17+,22-16-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/s2", "smiles": "O=C(OC1C(C)C(OC)C=COC2(OC=3C(C2=O)=C4C(OCC(=O)N(CC)CC)=CC(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)=C(O)C4=C(O)C3C)C)C"}, {"compound_id": 3438995, "pref_name": "4-(4-(4-AMINOPHENYL)-6-(4-(DIMETHYLAMINO)PHENYL)-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)BUTANE NITRILE", "inchikey": "DOEZFTIYDNXPQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N5S/c1-27(2)19-11-7-17(8-12-19)21-15-20(16-5-9-18(24)10-6-16)25-22(26-21)28-14-4-3-13-23/h5-12,15,21H,3-4,14,24H2,1-2H3,(H,25,26)", "smiles": "CN(C)c1ccc(cc1)C2NC(=NC(=C2)c3ccc(N)cc3)SCCCC#N"}, {"compound_id": 3204308, "pref_name": "4-METHYL-2-PYRAZOLIN-5-ONE", "inchikey": "GWYFIIHULJCWMO-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6N2O/c1-3-2-5-6-4(3)7/h2-3H,1H3,(H,6,7)", "smiles": "O=C1NN=CC1C"}, {"compound_id": 3427942, "pref_name": "2-(2-NITROPHENYL)ISOINDOLINE-1,3-DIONE ", "inchikey": "FHPIULWDFMBJQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O4/c17-13-9-5-1-2-6-10(9)14(18)15(13)11-7-3-4-8-12(11)16(19)20/h1-8H", "smiles": "[O-][N+](=O)c1ccccc1N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3252278, "pref_name": "1,4-ETHENOPENTALENE, 1,2,3,5,7,8-HEXACHLORO-1,3A,4,5,6,6A-HEXAHYDRO-, (1R,3AS,4S,5S,6AS)-REL-", "inchikey": "GSNLXLNDMLYEEK-CWOZVJDESA-N", "inchi": "InChI=1S/C10H6Cl6/c11-3-1-2-4-5(3)7(13)9(15)10(2,16)8(14)6(4)12/h2-5H,1H2/t2-,3-,4-,5-,10-/m0/s1", "smiles": "Cl[C@H]1C[C@H]2[C@H]3[C@H]1C(=C(Cl)[C@@]2(Cl)C(=C3Cl)Cl)Cl"}, {"compound_id": 3215802, "pref_name": "2,5-DICHLOROBENZONITRILE", "inchikey": "LNGWRTKJZCBXGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H", "smiles": "Clc1cc(C#N)c(Cl)cc1"}, {"compound_id": 3219203, "pref_name": "1H,1H-PERFLUOROHEPTYLAMINE", "inchikey": "RWJCANHSJXNRDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F13N/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h1,21H2", "smiles": "NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3205001, "pref_name": "HEXADECANOIC ACID, ISOOCTADECYL ESTER", "inchikey": "SAMYFBLRCRWESN-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O2/c1-4-5-6-7-8-9-10-12-16-19-22-25-28-31-34(35)36-32-29-26-23-20-17-14-11-13-15-18-21-24-27-30-33(2)3/h33H,4-32H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3232973, "pref_name": "DISODIUM HYDROGEN 2-[[2-AMINO-6-[[3,3'-DIMETHOXY-4'-[(1-NAPHTHYL-6-SULPHONATO)AZO][1,1'-BIPHENYL]-4-YL]AZO]-5-HYDROXY-1-NAPHTHYL-7-SULPHONATO]AZO]-5-NITROBENZOATE", "inchikey": "NYLBPFOXOJBAEW-FWZJFLFMSA-N", "inchi": "InChI=1S/C41H30N8O13S2/c1-61-35-17-21(6-13-33(35)45-43-31-5-3-4-23-16-25(63(55,56)57)9-10-26(23)31)22-7-14-34(36(18-22)62-2)46-48-39-37(64(58,59)60)20-28-27(40(39)50)11-12-30(42)38(28)47-44-32-15-8-24(49(53)54)19-29(32)41(51)52/h3-20,39H,42H2,1-2H3,(H,51,52)(H,55,56,57)(H,58,59,60)/b45-43?,47-44?,48-46+", "smiles": "[Na+].[Na+].COc1cc(ccc1NN=C2C(=O)c3ccc(N)c(N=Nc4ccc(cc4C([O-])=O)[N+]([O-])=O)c3C=C2[S]([O-])(=O)=O)c5ccc(N=Nc6cccc7cc(ccc67)[S](O)(=O)=O)c(OC)c5"}, {"compound_id": 3439114, "pref_name": "1-(4-CHLOROPHENYL)-5-(2,4-DIMETHOXYPHENYL)-4-METHYL-1HPYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "ASGDMCCOIPUTTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O4/c1-11-17(19(23)24)21-22(13-6-4-12(20)5-7-13)18(11)15-9-8-14(25-2)10-16(15)26-3/h4-10H,1-3H3,(H,23,24)", "smiles": "COc1ccc(c(OC)c1)c2c(C)c(nn2c3ccc(Cl)cc3)C(=O)O"}, {"compound_id": 3254163, "pref_name": "2,3B-METHANO-3BH-CYCLOPENTA[1,3]CYCLOPROPA[1,2]BENZENE-4-METHANOL, OCTAHYDRO-7,7,8,8-TETRAMETHYL-, 4-ACETATE", "inchikey": "ANPXCNWSCGYEMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O2/c1-11(19)20-10-12-6-7-15(2,3)17-9-13-8-14(17)18(12,17)16(13,4)5/h12-14H,6-10H2,1-5H3", "smiles": "CC(=O)OCC1CCC(C)(C)C23CC4CC2C13C4(C)C"}, {"compound_id": 3215933, "pref_name": "PHENOL, 4,4'-THIOBIS[2,6-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "DQSYGNJXYMAPMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H42O2S/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)31-18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3", "smiles": "CC(C)(C)C1=CC(SC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C"}, {"compound_id": 3435019, "pref_name": "N5-BENZYL-3-(PHENYLSULFONYLMETHYL)-N4-PROPYLISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "UDYFPBJMXAYXNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O5S/c1-2-13-23-21(26)19-18(15-31(28,29)17-11-7-4-8-12-17)25-30-20(19)22(27)24-14-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,23,26)(H,24,27)", "smiles": "CCCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3451257, "pref_name": "2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ETHYL BETA-D-GLUCOPYRANOSIDE", "inchikey": "YLUWATMQOJRAQZ-YMILTQATSA-N", "inchi": "InChI=1S/C16H24O9/c1-22-9-5-8(6-10(23-2)12(9)18)3-4-24-16-15(21)14(20)13(19)11(7-17)25-16/h5-6,11,13-21H,3-4,7H2,1-2H3/t11-,13-,14+,15-,16-/m1/s1", "smiles": "COc1cc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O"}, {"compound_id": 3251179, "pref_name": "METHYL 1-(HEXOPYRANOSYLOXY)-7-HYDROXY-7-METHYL-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLATE (MUSSAENOSIDE)", "inchikey": "XBGJTRDIWPEIMG-DUMNYRKASA-N", "inchi": "InChI=1S/C17H26O10/c1-17(23)4-3-7-8(14(22)24-2)6-25-15(10(7)17)27-16-13(21)12(20)11(19)9(5-18)26-16/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1", "smiles": "C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O"}, {"compound_id": 3243888, "pref_name": "SODIUM 9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "GGCZERPQGJTIQP-UHFFFAOYSA-M", "inchi": "InChI=1/C14H8O5S.Na/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;/h1-7H,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 3204566, "pref_name": "1-(2,2,6-TRIMETHYLCYCLOHEXYL)PENTAN-3-ONE", "inchikey": "KFDYBYSVIGXWSM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h11,13H,5-10H2,1-4H3", "smiles": "O=C(CC)CCC1C(C)CCCC1(C)C"}, {"compound_id": 3450352, "pref_name": "(1'S,2R,4'R,5S,6R,7'R,8'R,9'S,10'Z,12'E,14'R,16'E,19'R)-6-ETHYL-7',8',9'-TRIHYDROXY-5,6',14',16'-TETRAMETHYL-3'-OXO-2',20'-DIOXASPIRO[OXANE-2,21'-TRICYCLO[17.3.1.0^{4,9}]TRICOSANE]-5',10',12',16'-TETRAENE-10'-CARBALDEHYDE", "inchikey": "CFBBNFRQKWNRRG-LRBNAKOISA-N", "inchi": "InChI=1S/C32H46O8/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23(18-33)32(37)26(30(36)38-25)15-22(5)28(34)29(32)35/h7-10,15,18-19,21,24-29,34-35,37H,6,11-14,16-17H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1", "smiles": "CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\C[C@@H](C)\\C=C\\C=C(/C=O)\\[C@]4(O)[C@H](O)[C@H](O)C(=C[C@H]4C(=O)O3)C)O2"}, {"compound_id": 3430430, "pref_name": "NARINGIN", "inchikey": "DFPMSGMNTNDNHN-ZPHOTFPESA-N", "inchi": "InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3248241, "pref_name": "GITOXIN", "inchikey": "LKRDZKPBAOKJBT-CNPIRKNPSA-N", "inchi": "InChI=1/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3", "smiles": "O=C1OCC(=C1)C2C(O)CC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C"}, {"compound_id": 3221887, "pref_name": "CYCLOHEXANONE, 2-(1-CYCLOHEXEN-1-YL)-", "inchikey": "GVNVAWHJIKLAGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11H,1-5,7-9H2", "smiles": "O=C1CCCCC1C2=CCCCC2"}, {"compound_id": 3198553, "pref_name": "DICHLOROMETHYL(2-PHENYLPROPYL)SILANE", "inchikey": "UPCJXABIQVVFFF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14Cl2Si/c1-8(7-13-10(11)12)9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3", "smiles": "ClC(Cl)[SiH2]CC(C=1C=CC=CC1)C"}, {"compound_id": 3448816, "pref_name": "2-[1-(4-FLUOROBENZYL)-1H-BENZIMIDAZOL-2-YL]-5-ETHYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "DUNCSLHRFNOEIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN4OS/c1-2-25-18-22-21-17(24-18)16-20-14-5-3-4-6-15(14)23(16)11-12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3", "smiles": "CCSc1oc(nn1)c2nc3ccccc3n2Cc4ccc(F)cc4"}, {"compound_id": 3439815, "pref_name": "3-(2-(5-ETHYL-1,3,4-THIADIAZOL-2-YL)HYDRAZONO)PENTANE-2,4-DIONE", "inchikey": "WXIAWIBRUJYOCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N4O2S/c1-4-7-10-12-9(16-7)13-11-8(5(2)14)6(3)15/h4H2,1-3H3,(H,12,13)", "smiles": "CCc1nnc(NN=C(C(=O)C)C(=O)C)s1"}, {"compound_id": 3218392, "pref_name": "(-)BORNYL ACETATE", "inchikey": "KGEKLUUHTZCSIP-HOSYDEDBSA-N", "inchi": "InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1", "smiles": "CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C"}, {"compound_id": 3229174, "pref_name": "PEROXIDE, BIS(1-OXODECYL)", "inchikey": "XJOBOFWTZOKMOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O4/c1-3-5-7-9-11-13-15-17-19(21)23-24-20(22)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3", "smiles": "CCCCCCCCCC(=O)OOC(=O)CCCCCCCCC"}, {"compound_id": 2126023, "pref_name": "BMS-690514", "inchikey": "CSGQVNMSRKWUSH-IAGOWNOFSA-N", "inchi": "InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1", "smiles": "COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1"}, {"compound_id": 3258216, "pref_name": "3,6,9,12,15,18,21-HEPTAOXAHEPTATRIACONTAN-1-OL", "inchikey": "IUFWXADACDFZNB-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3450101, "pref_name": "TAGALSIN A", "inchikey": "XJFGTYYCVFPPMQ-JXCDLVPQSA-N", "inchi": "InChI=1S/C20H28O3/c1-5-17(2)8-9-18(3)13(11-17)6-7-19(4)15(18)10-14(21)16(22)20(19)12-23-20/h5,10,13,15,21H,1,6-9,11-12H2,2-4H3/t13-,15+,17-,18-,19-,20-/m0/s1", "smiles": "C[C@@]1(CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=C(O)C(=O)[C@@]34CO4)C1)C=C"}, {"compound_id": 3441761, "pref_name": "AMINO(2,4-DICHLOROPHENYL)METHYLPHOSPHONIC ACID", "inchikey": "QXOFDXPCBBHAHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8Cl2NO3P/c8-4-1-2-5(6(9)3-4)7(10)14(11,12)13/h1-3,7H,10H2,(H2,11,12,13)", "smiles": "NC(c1ccc(Cl)cc1Cl)P(=O)(O)O"}, {"compound_id": 3194424, "pref_name": "1,1-DIMETHYLETHYL BENZOATE", "inchikey": "LYDRKKWPKKEMNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3", "smiles": "CC(C)(C)OC(=O)c1ccccc1"}, {"compound_id": 3223737, "pref_name": "BENZENESULFONAMIDE, N,N,4-TRIMETHYL-3-NITRO-", "inchikey": "HUMQVESBHAREIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O4S/c1-7-4-5-8(6-9(7)11(12)13)16(14,15)10(2)3/h4-6H,1-3H3", "smiles": "CN(C)S(=O)(=O)c1cc(c(C)cc1)[N+](=O)[O-]"}, {"compound_id": 3457524, "pref_name": "2-(3-OXO-3H-BENZO[F]CHROMEN-2-YL)-5H-CHROMENO[4,3-B]PYRIDIN-5-ONE", "inchikey": "PRXGWOLMEUCZTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H13NO4/c27-24-17-10-11-20(26-23(17)16-7-3-4-8-21(16)29-24)19-13-18-15-6-2-1-5-14(15)9-12-22(18)30-25(19)28/h1-13H", "smiles": "O=C1Oc2ccc3ccccc3c2C=C1c4ccc5C(=O)Oc6ccccc6c5n4"}, {"compound_id": 3236818, "pref_name": "BIS(4-NITROPHENYL)CARBONATE", "inchikey": "ACBQROXDOHKANW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N2O7/c16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20/h1-8H", "smiles": "[O-][N+](=O)c1ccc(OC(=O)Oc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3230304, "pref_name": "3-AMINO-4-CHLOROBENZOTRIFLUORIDE", "inchikey": "VKTTYIXIDXWHKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2", "smiles": "Nc1cc(ccc1Cl)C(F)(F)F"}, {"compound_id": 2123489, "pref_name": "CLINDAMYCIN PHOSPHATE", "inchikey": "UFUVLHLTWXBHGZ-MGZQPHGTSA-N", "inchi": "InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1", "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1"}, {"compound_id": 3440229, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "GKXKYMQUGBTDFH-NLRVBDNBSA-N", "inchi": "InChI=1S/C29H27ClN2O5/c1-19(33)32-28(21-8-12-23(30)13-9-21)16-27(31-32)20-10-14-24(15-11-20)37-17-22-6-4-5-7-25(22)26(18-35-2)29(34)36-3/h4-15,18,28H,16-17H2,1-3H3/b26-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4ccc(Cl)cc4)C(=O)C"}, {"compound_id": 3447333, "pref_name": "2-(2-CHLOROACETAMIDO)-N-(6-ETHOXYBENZO[D]THIAZOL-2-YL)-3-(FURAN-2-YL)PROPANAMIDE", "inchikey": "VRHADSMVIGOMEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O4S/c1-2-25-12-5-6-13-15(9-12)27-18(21-13)22-17(24)14(20-16(23)10-19)8-11-4-3-7-26-11/h3-7,9,14H,2,8,10H2,1H3,(H,20,23)(H,21,22,24)", "smiles": "CCOc1ccc2nc(NC(=O)C(Cc3occc3)NC(=O)CCl)sc2c1"}, {"compound_id": 3450786, "pref_name": "2-(4-CHLORO-2-FLUOROBENZYLIDENE)-N'-((CYANOIMINO)METHYL)HYDRAZINECARBOXIMIDAMIDE", "inchikey": "RZJYMUCLBGSUCZ-HAVNEIBRSA-N", "inchi": "InChI=1S/C10H8ClFN6/c11-8-2-1-7(9(12)3-8)4-17-18-10(14)16-6-15-5-13/h1-4,6H,(H3,14,15,16,18)/b17-4+", "smiles": "N\\C(=N/C=N/C#N)\\N\\N=C\\c1ccc(Cl)cc1F"}, {"compound_id": 3260178, "pref_name": "POTASSIUM 4-[4-[[4-(DIMETHYLAMINO)PHENYL]METHYLENE]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "GSFOLXRTBCOVNG-UHFFFAOYSA-M", "inchi": "InChI=1/C19H19N3O4S.K/c1-13-18(12-14-4-6-15(7-5-14)21(2)3)19(23)22(20-13)16-8-10-17(11-9-16)27(24,25)26;/h4-12H,1-3H3,(H,24,25,26);/q;+1/p-1", "smiles": "[K+].O=C1C(=CC2=CC=C(C=C2)N(C)C)C(=NN1C3=CC=C(C=C3)S(=O)(=O)[O-])C"}, {"compound_id": 3219813, "pref_name": "BENZOIC ACID, 2,2'-DITHIOBIS-", "inchikey": "LBEMXJWGHIEXRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1ccccc1SSc1ccccc1C(O)=O"}, {"compound_id": 3199427, "pref_name": "ERYTHROMYCIN B", "inchikey": "IDRYSCOQVVUBIJ-PPGFLMPOSA-N", "inchi": "InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1", "smiles": "CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C"}, {"compound_id": 3444743, "pref_name": "1-(5-CHLOROTHIOPHEN-2-YL)-3-(3-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "AEVVKDBZDSQTGG-SNAWJCMRSA-N", "inchi": "InChI=1S/C13H9ClO2S/c14-13-7-6-12(17-13)11(16)5-4-9-2-1-3-10(15)8-9/h1-8,15H/b5-4+", "smiles": "Oc1cccc(\\C=C\\C(=O)c2ccc(Cl)s2)c1"}, {"compound_id": 3202110, "pref_name": "2-METHYL-2-BUTANOL", "inchikey": "MSXVEPNJUHWQHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3", "smiles": "CCC(C)(C)O"}, {"compound_id": 3244884, "pref_name": "N-(CHLOROACETYL)PHTHALIMIDE", "inchikey": "MHOLXDZIPDVQRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClNO3/c11-5-8(13)12-9(14)6-3-1-2-4-7(6)10(12)15/h1-4H,5H2", "smiles": "ClCC(=O)N1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3447052, "pref_name": "(+)-6A,12A-TRANS-2,3,8,10-TETRAHYDROXY-5,5-DIMETHYL-5,6A,7,12A-TETRAHYDRO[1]BENZOPYRANO[3,2-C][2]BENZOPYRANS", "inchikey": "QEJAXMORBPLKCL-DLBZAZTESA-N", "inchi": "InChI=1S/C18H18O6/c1-18(2)11-7-14(22)13(21)5-9(11)17-16(24-18)6-10-12(20)3-8(19)4-15(10)23-17/h3-5,7,16-17,19-22H,6H2,1-2H3/t16-,17+/m0/s1", "smiles": "CC1(C)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c4cc(O)c(O)cc14"}, {"compound_id": 3249056, "pref_name": "1,1'-CARBONYLBIS(1H-IMIDAZOLE)", "inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H", "smiles": "O=C(n1ccnc1)n1ccnc1"}, {"compound_id": 3210015, "pref_name": "BUTANEDIOIC ACID, [(4-METHYLPHENYL)METHYL]-", "inchikey": "CBRJMHNWUUTCDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-8-2-4-9(5-3-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)", "smiles": "Cc1ccc(CC(CC(O)=O)C(O)=O)cc1"}, {"compound_id": 3240158, "pref_name": "7-AMINO-1,2,4-TRICHLORO-3H-PHENOXAZIN-3-ONE", "inchikey": "IIZIRIMTACCCTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3N2O2/c13-7-8(14)11(18)9(15)12-10(7)17-5-2-1-4(16)3-6(5)19-12/h1-3H,16H2", "smiles": "Nc1cc2c(cc1)nc1c(Cl)c(Cl)c(=O)c(Cl)c1o2"}, {"compound_id": 3214377, "pref_name": "BERBAMUNINE", "inchikey": "FDABVSXGAMFQQH-XZWHSSHBSA-N", "smiles": "CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC"}, {"compound_id": 3204295, "pref_name": "N,N'-DIMETHYLTHIOPEROXYDICARBAMIC ACID", "inchikey": "ZMUQYLOFLXTXCO-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8N2O6S2/c1-13-5(3(7)8)11-12-6(14-2)4(9)10/h1-2H3,(H,7,8)(H,9,10)", "smiles": "O=C(O)N(OON(SC)C(=O)O)SC"}, {"compound_id": 2124114, "pref_name": "GLYBURIDE", "inchikey": "ZNNLBTZKUZBEKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)", "smiles": "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1"}, {"compound_id": 3259287, "pref_name": "SORBITAN DIISOSTEA- RATE", "inchikey": "ONJPCDHZCFGTSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H80O7/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(44)47-34-38(42-41(46)37(43)33-48-42)49-40(45)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-38,41-43,46H,5-34H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC(C)C)C1OCC(O)C1O"}, {"compound_id": 3432475, "pref_name": "N-4-ACETYL-5-(2-CHLOROQUINOLIN-3-YL)-4,5-DIHYDRO-1,3,4-THIADIAZOLE-2-YL)ACETAMIDE ", "inchikey": "GWUSPTNWHNHQKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN4O2S/c1-8(21)17-15-19-20(9(2)22)14(23-15)11-7-10-5-3-4-6-12(10)18-13(11)16/h3-7,14H,1-2H3,(H,17,19,21)", "smiles": "CC(=O)NC1=NN(C(S1)c2cc3ccccc3nc2Cl)C(=O)C"}, {"compound_id": 3258558, "pref_name": "N-ETHYL-4-[(5-NITROTHIAZOL-2-YL)AZO]-N-(2-OCTYLOXYETHYL)ANILINE", "inchikey": "UVHUVIDLPCPMKK-UHFFFAOYSA-N", "inchi": "InChI=1/C21H31N5O3S/c1-3-5-6-7-8-9-15-29-16-14-25(4-2)19-12-10-18(11-13-19)23-24-21-22-17-20(30-21)26(27)28/h10-13,17H,3-9,14-16H2,1-2H3", "smiles": "O=[N+]([O-])C=1SC(N=NC2=CC=C(C=C2)N(CC)CCOCCCCCCCC)=NC1"}, {"compound_id": 3252796, "pref_name": "CIS-1,2,3,5,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHYLIDENE)NAPHTHALENE", "inchikey": "USADAYYQBBHRCI-DOMZBBRYSA-N", "inchi": "InChI=1/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12H,5-6,8-10H2,1-4H3", "smiles": "C1=C2CCC(=C(C)C)CC2(C)C(C)CC1"}, {"compound_id": 3224859, "pref_name": "BUTANAMIDE, 2,2'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[3-OXO-, N,N'-BIS(P-ANISYL AND PH) DERIVS.", "inchikey": "DHHOHVWWZLHYBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H28Cl2N6O5/c1-19(42)30(32(44)36-23-7-5-4-6-8-23)40-38-28-15-9-21(17-26(28)34)22-10-16-29(27(35)18-22)39-41-31(20(2)43)33(45)37-24-11-13-25(46-3)14-12-24/h4-18,30-31H,1-3H3,(H,36,44)(H,37,45)", "smiles": "CC(=O)C(C(=O)Nc1ccccc1)N=Nc1ccc(c2ccc(N=NC(C(=O)C)C(=O)Nc3ccc(OC)cc3)c(Cl)c2)cc1Cl"}, {"compound_id": 3447262, "pref_name": "(1R,4AS,5S,6R,8S,8AR)-5-((S)-2-ACETOXY-2-(FURAN-3-YL)ETHYL)-8A-(ACETOXYMETHYL)-5,6-DIMETHYLOCTAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-8-YL ACETATE", "inchikey": "JVBODUSYGBBWQS-VXEULBPGSA-N", "inchi": "InChI=1S/C26H36O8/c1-16-11-23(34-19(4)29)26(15-31-17(2)27)22(7-6-9-25(26)14-32-25)24(16,5)12-21(33-18(3)28)20-8-10-30-13-20/h8,10,13,16,21-23H,6-7,9,11-12,14-15H2,1-5H3/t16-,21+,22+,23+,24+,25+,26+/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@@H](CCC[C@]23CO3)[C@@]1(C)C[C@H](OC(=O)C)c4cocc4"}, {"compound_id": 3208004, "pref_name": "(-)-NUCIFERINE", "inchikey": "ORJVQPIHKOARKV-OAHLLOKOSA-N", "inchi": "InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1", "smiles": "CN1CCc2cc(c(c-3c2[C@H]1Cc4c3cccc4)OC)OC"}, {"compound_id": 3211882, "pref_name": "CARBONOCHLORIDIC ACID, 2,4,5-TRICHLOROPHENYL ESTER", "inchikey": "ZDCIHNWVXROPMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2Cl4O2/c8-3-1-5(10)6(2-4(3)9)13-7(11)12/h1-2H", "smiles": "ClC(=O)Oc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3236854, "pref_name": "SODIUM 3-[[9,10-DIHYDRO-8-HYDROXY-4-(ISOPROPYLAMINO)-9,10-DIOXO-1-ANTHRYL]AMINO]TOLUENE-4-SULPHONATE", "inchikey": "ZLPBMRAPIWOTLN-UHFFFAOYSA-M", "inchi": "InChI=1/C24H22N2O6S.Na/c1-12(2)25-15-8-9-16(26-17-11-13(3)7-10-19(17)33(30,31)32)22-21(15)23(28)14-5-4-6-18(27)20(14)24(22)29;/h4-12,25-27H,1-3H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=C(O)C2C(=O)C=3C(=CC=C(NC(C)C)C13)NC4=CC(=CC=C4S(=O)(=O)[O-])C"}, {"compound_id": 3262411, "pref_name": "2,1,3-BENZOXADIAZOL-4-AMINE, N-[(4-METHOXYPHENYL)METHYL]-7-NITRO-", "inchikey": "IENONFJSMWUIQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O4/c1-21-10-4-2-9(3-5-10)8-15-11-6-7-12(18(19)20)14-13(11)16-22-17-14/h2-7,15H,8H2,1H3", "smiles": "COc1ccc(CNc2ccc(c3nonc23)[N+](=O)[O-])cc1"}, {"compound_id": 3260255, "pref_name": "4,4'-(PROPANE-1,3-DIYL)BISMORPHOLINE", "inchikey": "PENRYFPQHOTBJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2O2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h1-11H2", "smiles": "C(CN1CCOCC1)CN1CCOCC1"}, {"compound_id": 3255092, "pref_name": "OSMADIZONE", "inchikey": "AMJPXGQNYYTBKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O4S/c26-22(21(23(27)28)16-17-30(29)20-14-8-3-9-15-20)25(19-12-6-2-7-13-19)24-18-10-4-1-5-11-18/h1-15,21,24H,16-17H2,(H,27,28)", "smiles": "OC(=O)C(CC[S](=O)c1ccccc1)C(=O)N(Nc2ccccc2)c3ccccc3"}, {"compound_id": 3257700, "pref_name": "(2S,3S,4S,5R)-6-BUTOXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "URUUTUFAIZAMFP-NMLRKWPISA-N", "inchi": "InChI=1S/C10H18O7/c1-2-3-4-16-10-7(13)5(11)6(12)8(17-10)9(14)15/h5-8,10-13H,2-4H2,1H3,(H,14,15)/t5-,6-,7+,8-,10?/m0/s1", "smiles": "CCCCOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3449088, "pref_name": "E-3,6-EPIDIOXY-1-METHYL-2-ACETOXY-4-ISOPROPENYLCYCLOHEXENE", "inchikey": "SJYNFEXOOFNDQP-JFGNBEQYSA-N", "inchi": "InChI=1S/C12H16O4/c1-6(2)9-5-10-7(3)11(14-8(4)13)12(9)16-15-10/h9-10,12H,1,5H2,2-4H3/t9-,10+,12-/m1/s1", "smiles": "CC(=O)OC1=C(C)[C@@H]2C[C@@H]([C@H]1OO2)C(=C)C"}, {"compound_id": 2124924, "pref_name": "PENICILLAMINE", "inchikey": "VVNCNSJFMMFHPL-VKHMYHEASA-N", "inchi": "InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1", "smiles": "CC(C)(S)[C@@H](N)C(=O)O"}, {"compound_id": 3247721, "pref_name": "2-PROPENE-1-SULFONIC ACID", "inchikey": "UIIIBRHUICCMAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O3S/c1-2-3-7(4,5)6/h2H,1,3H2,(H,4,5,6)", "smiles": "OS(=O)(=O)CC=C"}, {"compound_id": 3215850, "pref_name": "MYRISTOYL-COENZYME A", "inchikey": "DUAFKXOFBZQTQE-QSGBVPJFSA-N", "inchi": "InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1", "smiles": "CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O"}, {"compound_id": 3457879, "pref_name": "N-(2-(2-(2'-(2-(2-(2-OXO-2-(1H-TETRAZOL-1-YL)ETHYLAMINO)ETHYLTHIO)ETHOXY)BIPHENYL-2-YLOXY)ETHYLTHIO)ETHYL)-2-(1H-TETRAZOL-1-YL)ACETAMIDE", "inchikey": "PIEAYKWNFRUXFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N10O4S2/c37-25(17-35-19-29-31-33-35)27-9-13-41-15-11-39-23-7-3-1-5-21(23)22-6-2-4-8-24(22)40-12-16-42-14-10-28-26(38)18-36-20-30-32-34-36/h1-8,19-20H,9-18H2,(H,27,37)(H,28,38)", "smiles": "O=C(Cn1cnnn1)NCCSCCOc2ccccc2c3ccccc3OCCSCCNC(=O)Cn4cnnn4"}, {"compound_id": 3241622, "pref_name": "3-HEXEN-2-ONE, 5-METHYL-", "inchikey": "IYMKNYVCXUEFJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+", "smiles": "CC(C)/C=C/C(=O)C"}, {"compound_id": 3203795, "pref_name": "4-((4-AMINO-3-ETHYLPHENYL)METHYL)-2-((4-AMINOPHENYL)METHYL)ANILINE", "inchikey": "JMTHXNBSOUZLFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3/c1-2-18-13-16(5-9-21(18)24)11-17-6-10-22(25)19(14-17)12-15-3-7-20(23)8-4-15/h3-10,13-14H,2,11-12,23-25H2,1H3", "smiles": "CCc1c(N)ccc(Cc2cc(Cc3ccc(N)cc3)c(N)cc2)c1"}, {"compound_id": 3251428, "pref_name": "BENZOIC ACID, 2-HYDROXY-3,5-DINITRO-, HYDRAZIDE", "inchikey": "HWTXGJCHJRRKNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N4O6/c8-9-7(13)4-1-3(10(14)15)2-5(6(4)12)11(16)17/h1-2,12H,8H2,(H,9,13)", "smiles": "NNC(=O)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 2128869, "pref_name": "PRALIDOXIME", "inchikey": "JBKPUQTUERUYQE-UHFFFAOYSA-O", "inchi": "InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1", "smiles": "C[n+]1ccccc1C=NO"}, {"compound_id": 3452755, "pref_name": "3-(4-ISOPROPYL THIAZOL-2-YL)-4-PHENYL-5-((5''-PHENYL-1,3,4-OXADIAZOL-2-YL)METHYLTHIO)-4H-1,2,4-TRIAZOLE", "inchikey": "VIOZINIXAFQDLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N6OS2/c1-14(2)17-13-30-20(23-17)18-24-26-21(28(18)16-11-7-4-8-12-16)31-22-27-25-19(29-22)15-9-5-3-6-10-15/h3-14H,1-2H3", "smiles": "CC(C)c1csc(n1)c2nnc(Sc3oc(nn3)c4ccccc4)n2c5ccccc5"}, {"compound_id": 3201799, "pref_name": "BUTANE, 2-BROMO-2-METHYL-", "inchikey": "JOUWCKCVTDSMHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Br/c1-4-5(2,3)6/h4H2,1-3H3", "smiles": "CCC(C)(C)Br"}, {"compound_id": 3214040, "pref_name": "[D-ASP3]MC-RR", "inchikey": "UNKUVURYGRFCIZ-LTPNNWFFSA-N", "inchi": "InChI=1S/C48H73N13O12/c1-26(23-27(2)37(73-7)24-31-13-9-8-10-14-31)17-18-32-28(3)40(64)59-35(45(69)70)19-20-39(63)61(6)30(5)42(66)55-29(4)41(65)58-34(16-12-22-54-48(51)52)44(68)60-36(46(71)72)25-38(62)56-33(43(67)57-32)15-11-21-53-47(49)50/h8-10,13-14,17-18,23,27-29,32-37H,5,11-12,15-16,19-22,24-25H2,1-4,6-7H3,(H,55,66)(H,56,62)(H,57,67)(H,58,65)(H,59,64)(H,60,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3223934, "pref_name": "PTERIDINE", "inchikey": "CPNGPNLZQNNVQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H", "smiles": "c1cnc2ncncc2n1"}, {"compound_id": 2126107, "pref_name": "CAFFEIC ACID", "inchikey": "QAIPRVGONGVQAS-DUXPYHPUSA-N", "inchi": "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+", "smiles": "O=C(O)/C=C/c1ccc(O)c(O)c1"}, {"compound_id": 3251472, "pref_name": "METHYL 1-HYDROXY-4-(1-HYDROXY-3-OXO-1H,3H-NAPHTHO[1,8-CD]PYRAN-1-YL)-2-NAPHTHOATE", "inchikey": "QJYUGFCUWYOCDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H16O6/c1-29-22(26)17-12-19(14-8-2-3-9-15(14)21(17)25)24(28)18-11-5-7-13-6-4-10-16(20(13)18)23(27)30-24/h2-12,25,28H,1H3", "smiles": "O=C(OC)C=1C=C(C=2C=CC=CC2C1O)C3(O)OC(=O)C=4C=CC=C5C=CC=C3C54"}, {"compound_id": 3198152, "pref_name": "2-AMINO-5-TRIFLUOROMETHYL-1,3,4-THIADIAZOLE", "inchikey": "LTEUXHSAYOSFGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H2F3N3S/c4-3(5,6)1-8-9-2(7)10-1/h(H2,7,9)", "smiles": "FC(F)(F)C1=NN=C(S1)N"}, {"compound_id": 3230512, "pref_name": "3-BROMO-4-FLUOROBENZOYL BROMIDE", "inchikey": "MADVJOUJBMNYJF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3Br2FO/c8-5-3-4(7(9)11)1-2-6(5)10/h1-3H", "smiles": "O=C(Br)C1=CC=C(F)C(Br)=C1"}, {"compound_id": 3443153, "pref_name": "(5-(4-CHLOROPHENYL)-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "YAGXLYSVFGSADG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN4O/c21-16-6-4-14(5-7-16)19-13-18(17-3-1-2-10-23-17)24-25(19)20(26)15-8-11-22-12-9-15/h1-12,19H,13H2", "smiles": "Clc1ccc(cc1)C2CC(=NN2C(=O)c3ccncc3)c4ccccn4"}, {"compound_id": 3426800, "pref_name": "(6-ETHYL-7-METHOXYIMIDAZO[1,2-A]PYRIMIDIN-2-YL)(PHENYL)METHANONE ", "inchikey": "XRRMJAOBPYMFQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O2/c1-3-11-9-19-10-13(17-16(19)18-15(11)21-2)14(20)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3", "smiles": "CCc1cn2cc(nc2nc1OC)C(=O)c3ccccc3"}, {"compound_id": 3219577, "pref_name": "METHACRYLONITRILE", "inchikey": "GYCMBHHDWRMZGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3", "smiles": "CC(=C)C#N"}, {"compound_id": 3253602, "pref_name": "1-NAPHTHALENAMINE, 4-(PHENYLAZO)-", "inchikey": "IICHURGZQPGTRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3/c17-15-10-11-16(14-9-5-4-8-13(14)15)19-18-12-6-2-1-3-7-12/h1-11H,17H2", "smiles": "Nc1c2ccccc2c(cc1)N=Nc1ccccc1"}, {"compound_id": 3223284, "pref_name": "1-[P-(A,A-DIMETHYLBENZYL)PHENOXY]PROPAN-2-OL", "inchikey": "MCHVBEGSRJAJJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22O2/c1-14(19)13-20-17-11-9-16(10-12-17)18(2,3)15-7-5-4-6-8-15/h4-12,14,19H,13H2,1-3H3", "smiles": "OC(C)COC1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C"}, {"compound_id": 3459943, "pref_name": "N-(4-(N-((3-(3-NITROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "PCTOLWQHBXKEST-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N5O6S/c1-15(29)25-16-9-11-19(12-10-16)35(33,34)24-14-22-26-21-8-3-2-7-20(21)23(30)27(22)17-5-4-6-18(13-17)28(31)32/h2-13,24H,14H2,1H3,(H,25,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3453974, "pref_name": "(2E)-1-(3-HYDROXYFURAN-2-YL)-3-(3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "PBFJZHXJCGDVBC-SNAWJCMRSA-N", "inchi": "InChI=1S/C13H9NO5/c15-11(13-12(16)6-7-19-13)5-4-9-2-1-3-10(8-9)14(17)18/h1-8,16H/b5-4+", "smiles": "Oc1ccoc1C(=O)\\C=C\\c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3206667, "pref_name": "ACETAMIDE, 2-(DODECYLSULFONYL)-", "inchikey": "AMNDVZSZNQTIAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-19(17,18)13-14(15)16/h2-13H2,1H3,(H2,15,16)", "smiles": "CCCCCCCCCCCCS(=O)(=O)CC(=O)N"}, {"compound_id": 2322384, "pref_name": "FALNIDAMOL", "inchikey": "FTFRZXFNZVCRSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)", "smiles": "CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1"}, {"compound_id": 3426821, "pref_name": "SKIMMIANINE", "inchikey": "SLSIBLKBHNKZTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3", "smiles": "COc1ccc2c(OC)c3ccoc3nc2c1OC"}, {"compound_id": 3439830, "pref_name": "N-(3-((E)-3-(3-BROMO-2,4,6-TRIMETHOXYPHENYL)ACRYLOYL)PHENYL)THIOPHENE-2-CARBOXAMIDE", "inchikey": "UHYYESSNNGUJRY-MDZDMXLPSA-N", "inchi": "InChI=1S/C23H20BrNO5S/c1-28-18-13-19(29-2)21(24)22(30-3)16(18)9-10-17(26)14-6-4-7-15(12-14)25-23(27)20-8-5-11-31-20/h4-13H,1-3H3,(H,25,27)/b10-9+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2cccc(NC(=O)c3cccs3)c2)c(OC)c1Br"}, {"compound_id": 3196147, "pref_name": "4,8-DIHYDROXY-N,1-DIMETHYL-2-OXO-N-PHENYL-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "AHXNUHLQDWODQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O4/c1-19(11-7-4-3-5-8-11)17(23)14-16(22)12-9-6-10-13(21)15(12)20(2)18(14)24/h3-10,21-22H,1-2H3", "smiles": "CN(c1ccccc1)C(=O)c1c(c2cccc(c2n(C)c1=O)O)O"}, {"compound_id": 3242462, "pref_name": "2-ANTHRACENECARBOXYLIC ACID, 1,4-DIAMINO-9,10-DIHYDRO-9,10-DIOXO-, 1-METHYLETHYL ESTER", "inchikey": "KQBPPKIWYDVYHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O4/c1-8(2)24-18(23)11-7-12(19)13-14(15(11)20)17(22)10-6-4-3-5-9(10)16(13)21/h3-8H,19-20H2,1-2H3", "smiles": "CC(C)OC(=O)c1cc(N)c2C(=O)c3ccccc3C(=O)c2c1N"}, {"compound_id": 3201717, "pref_name": "METOCHALCONE", "inchikey": "HVAKUYCEWDPRCA-IZZDOVSWSA-N", "inchi": "InChI=1S/C18H18O4/c1-20-14-7-4-13(5-8-14)6-11-17(19)16-10-9-15(21-2)12-18(16)22-3/h4-12H,1-3H3/b11-6+", "smiles": "COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OC)OC"}, {"compound_id": 3207857, "pref_name": "BUTANETHIOIC ACID, S-[2-(DIMETHYLAMINO)ETHYL] ESTER", "inchikey": "DSJJEJHMVGHXTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NOS/c1-4-5-8(10)11-7-6-9(2)3/h4-7H2,1-3H3", "smiles": "CCCC(=O)SCCN(C)C"}, {"compound_id": 3204931, "pref_name": "1-(METHYLSULPHINYL)DODECANE", "inchikey": "CJPDBKNETSCHCH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28OS/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14/h3-13H2,1-2H3", "smiles": "O=S(C)CCCCCCCCCCCC"}, {"compound_id": 3202075, "pref_name": "3-(2-HYDROXYPHENYL)CATECHOL", "inchikey": "USBNIYMZDQVDSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H", "smiles": "Oc1cccc(c1O)-c1ccccc1O"}, {"compound_id": 3432409, "pref_name": "SID26661114 ", "inchikey": "GFAAYWVYHVWZLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30ClN3O3S/c1-14(2)9-11-24-21(27)19-18(13-30-17-7-5-16(23)6-8-17)26-29-20(19)22(28)25-12-10-15(3)4/h5-8,14-15H,9-13H2,1-4H3,(H,24,27)(H,25,28)", "smiles": "CC(C)CCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCCC(C)C"}, {"compound_id": 3436503, "pref_name": "(Z)-N,N-DIBENZYL-2-(BUTAN-2-YLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "KAMFTBHEOAQRRE-SILNSSARSA-N", "inchi": "InChI=1S/C19H23N3S/c1-3-16(2)20-21-19(23)22(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3,(H,21,23)/b20-16-", "smiles": "CC\\C(=N/NC(=S)N(Cc1ccccc1)Cc2ccccc2)\\C"}, {"compound_id": 3237387, "pref_name": "ETHYL (CHLOROFORMYL)ACETATE", "inchikey": "DWXKSCKBUSAOKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO3/c1-2-9-5(8)4(6)3-7/h3-4H,2H2,1H3", "smiles": "CCOC(=O)C(Cl)C=O"}, {"compound_id": 3211478, "pref_name": "2,2-BIS(4-HYDROXYPHENYL)-3-METHYL-N-BUTANE", "inchikey": "KANXFMWQMYCHHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O2/c1-12(2)17(3,13-4-8-15(18)9-5-13)14-6-10-16(19)11-7-14/h4-12,18-19H,1-3H3", "smiles": "CC(C)C(C)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3193282, "pref_name": "1-NAPHTHALENESULFONIC ACID, 8-AMINO-", "inchikey": "CYJJLCDCWVZEDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6H,11H2,(H,12,13,14)", "smiles": "Nc1c2c(cccc2S(=O)(=O)O)ccc1"}, {"compound_id": 3256932, "pref_name": "[4-[[4-(DIETHYLAMINO)PHENYL]PHENYLMETHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]DIETHYLAMMONIUM CHLORIDE", "inchikey": "YQRUDCCTRRXVAB-UHFFFAOYSA-M", "inchi": "InChI=1/C27H33N2.ClH/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;/h9-21H,5-8H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccccc3"}, {"compound_id": 3441201, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYL-N'-PHENETHYLOXYSULFANYL-BENZOHYDRAZIDE", "inchikey": "DRHOCHCEWQNAJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H36N2O3S/c1-7-24-13-15-26(16-14-24)29(34)32(36-35-18-17-25-11-9-8-10-12-25)31(30(4,5)6)28(33)27-20-22(2)19-23(3)21-27/h8-16,19-21H,7,17-18H2,1-6H3", "smiles": "CCc1ccc(cc1)C(=O)N(SOCCc2ccccc2)N(C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3437770, "pref_name": "5-BENZYLIDENE-2-(2-NITROPHENYLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "JNRSRTBHPNEWPJ-UVTDQMKNSA-N", "inchi": "InChI=1S/C16H11N3O3S/c20-15-14(10-11-6-2-1-3-7-11)23-16(18-15)17-12-8-4-5-9-13(12)19(21)22/h1-10H,(H,17,18,20)/b14-10-", "smiles": "[O-][N+](=O)c1ccccc1\\N=C\\2/NC(=O)\\C(=C\\c3ccccc3)\\S2"}, {"compound_id": 3251287, "pref_name": "N-(4-CHLORO-2,5-DIMETHOXYPHENYL)-3-HYDROXY-4-[[2-METHOXY-5-[(PHENYLAMINO)CARBONYL]PHENYL]AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "HEKSHDRHZRCZBN-UHFFFAOYSA-N", "inchi": "InChI=1/C33H27ClN4O6/c1-42-27-14-13-20(32(40)35-21-10-5-4-6-11-21)16-26(27)37-38-30-22-12-8-7-9-19(22)15-23(31(30)39)33(41)36-25-18-28(43-2)24(34)17-29(25)44-3/h4-18,39H,1-3H3,(H,35,40)(H,36,41)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=C(OC)C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC(OC)=C(Cl)C=C5OC)=C2"}, {"compound_id": 3437148, "pref_name": "2-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(4-FLUOROPHENYL)ACETAMIDE", "inchikey": "WBQBXIMGZHFWAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13FN6O2S/c18-11-5-7-12(8-6-11)19-15(25)10-27-17-22-21-16(26-17)9-24-14-4-2-1-3-13(14)20-23-24/h1-8H,9-10H2,(H,19,25)", "smiles": "Fc1ccc(NC(=O)CSc2oc(Cn3nnc4ccccc34)nn2)cc1"}, {"compound_id": 3243479, "pref_name": "2,2,2-TRICHLOROETHANOL", "inchikey": "KPWDGTGXUYRARH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2", "smiles": "OCC(Cl)(Cl)Cl"}, {"compound_id": 3221522, "pref_name": "PENTANE, 2,2-DIMETHYL-", "inchikey": "CXOWYJMDMMMMJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3", "smiles": "CCCC(C)(C)C"}, {"compound_id": 3230135, "pref_name": "TRANS-P-(4-HEPTYLCYCLOHEXYL)PHENETOLE", "inchikey": "YZIKHUQFVVONNB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H34O/c1-3-5-6-7-8-9-18-10-12-19(13-11-18)20-14-16-21(17-15-20)22-4-2/h14-19H,3-13H2,1-2H3", "smiles": "O(C1=CC=C(C=C1)C2CCC(CCCCCCC)CC2)CC"}, {"compound_id": 3440484, "pref_name": "4-METHYL-(3'-NITRO)CINNAMANILIDE", "inchikey": "AFRDKACFAZSLOM-JXMROGBWSA-N", "inchi": "InChI=1S/C16H14N2O3/c1-12-5-8-14(9-6-12)17-16(19)10-7-13-3-2-4-15(11-13)18(20)21/h2-11H,1H3,(H,17,19)/b10-7+", "smiles": "Cc1ccc(NC(=O)\\C=C\\c2cccc(c2)[N+](=O)[O-])cc1"}, {"compound_id": 3438822, "pref_name": "9-(PIPERAZINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "LUAUXPRCGZVXQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O2S/c21-16-14-10-23-8-3-12(14)13-9-11(1-2-15(13)19-16)17(22)20-6-4-18-5-7-20/h1-2,9,18H,3-8,10H2,(H,19,21)", "smiles": "O=C(N1CCNCC1)c2ccc3NC(=O)C4=C(CCSC4)c3c2"}, {"compound_id": 3426760, "pref_name": "2,6-DIBENZYLIDENECYCLOHEXANONE", "inchikey": "CTKKGXDAWIAYSA-JSAVKQRWSA-N", "inchi": "InChI=1S/C20H18O/c21-20-18(14-16-8-3-1-4-9-16)12-7-13-19(20)15-17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2/b18-14+,19-15+", "smiles": "O=C1\\C(=C\\c2ccccc2)\\CCC/C/1=C\\c3ccccc3"}, {"compound_id": 3205394, "pref_name": "5-FORMYL-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID ETHYL ESTER", "inchikey": "GDISALBEIGGPER-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3", "smiles": "CCOC(=O)c1c(C)[nH]c(C=O)c1C"}, {"compound_id": 3209622, "pref_name": "2,3,4,4'-TETRAHYDROXYBENZOPHENONE", "inchikey": "ZRDYULMDEGRWRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H", "smiles": "Oc1ccc(cc1)C(=O)c1ccc(O)c(O)c1O"}, {"compound_id": 3193166, "pref_name": "1-NITRO-2-(PHENYLTHIO)-BENZENE", "inchikey": "ZPWNCSAEXUDWTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H", "smiles": "[O-][N+](=O)c1ccccc1Sc2ccccc2"}, {"compound_id": 2128169, "pref_name": "SEMAPIMOD", "inchikey": "PWDYHMBTPGXCSN-VCBMUGGBSA-N", "inchi": "InChI=1S/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)/b45-19+,46-20+,47-21+,48-22+", "smiles": "C/C(=N\\NC(=N)N)c1cc(NC(=O)CCCCCCCCC(=O)Nc2cc(/C(C)=N/NC(=N)N)cc(/C(C)=N/NC(=N)N)c2)cc(/C(C)=N/NC(=N)N)c1"}, {"compound_id": 3241043, "pref_name": "2,3,4,7,8,8A-HEXAHYDRO-3,6,8,8-TETRAMETHYL-1H-3A,7-METHANOAZULEN-4-OL", "inchikey": "ONJBGKFFLPNVRV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-9-7-13(16)15-8-11(9)14(3,4)12(15)6-5-10(15)2/h7,10-13,16H,5-6,8H2,1-4H3", "smiles": "OC1C=C(C)C2CC13C(C)CCC3C2(C)C"}, {"compound_id": 3208467, "pref_name": "(MORPHOLIN-4-YL)METHYL ACETATE", "inchikey": "QWMXDVGJULYARE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO3/c1-7(9)11-6-8-2-4-10-5-3-8/h2-6H2,1H3", "smiles": "CC(=O)OCN1CCOCC1"}, {"compound_id": 3226333, "pref_name": "10-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE", "inchikey": "VEFFVGHBCVMXOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O/c21-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1,3-4,7-11,17,21H,2,5-6H2", "smiles": "c1cc2ccc3cc4CCCC(c4c4ccc(c1)c2c34)O"}, {"compound_id": 3431490, "pref_name": "7-METHYL-8-[3-(N4-3'-CHLOROPHENYL)-PIPERAZIN-N1-YL-PROPYL]-1,3-DIMETHYL-(1H,8H)-IMIDAZO[2,1-F]PURINE-2,4-DIONE ", "inchikey": "NSAFBDJYALKWHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28ClN7O2/c1-16-15-31-19-20(26(2)23(33)27(3)21(19)32)25-22(31)30(16)9-5-8-28-10-12-29(13-11-28)18-7-4-6-17(24)14-18/h4,6-7,14-15H,5,8-13H2,1-3H3", "smiles": "CN1C(=O)N(C)c2nc3n(CCCN4CCN(CC4)c5cccc(Cl)c5)c(C)cn3c2C1=O"}, {"compound_id": 3221400, "pref_name": "2-(N-ETHYLPERFLUOROOCTANESULFONAMIDO)ACETIC ACID (ETFOSAA)", "inchikey": "CKRXVVGETMYFIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)", "smiles": "FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)N(CC(O)=O)CC"}, {"compound_id": 3242320, "pref_name": "[1S-(1A,2\u00df,4\u00df)]-2-CHLORO-1-ISOPROPYL-4-METHYLCYCLOHEXANE", "inchikey": "OMLOJNNKKPNVKN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19Cl/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6H2,1-3H3", "smiles": "CC(C)C1CCC(C)CC1Cl"}, {"compound_id": 3254873, "pref_name": "ISAMOXOLE", "inchikey": "VMBNXRJYPJRJIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O2/c1-5-6-7-14(11(15)9(2)3)12-13-10(4)8-16-12/h8-9H,5-7H2,1-4H3", "smiles": "CCCCN(C(=O)C(C)C)c1occ(C)n1"}, {"compound_id": 3439158, "pref_name": "4-METHYL-7-(4-MORPHOLINE-4-YL-6-PHENYLAMINO-[1,3,5]TRIAZIN-2-YLOXY)-CHROMEN-2-ONE", "inchikey": "BBMMDFXNUVWJKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N5O4/c1-15-13-20(29)32-19-14-17(7-8-18(15)19)31-23-26-21(24-16-5-3-2-4-6-16)25-22(27-23)28-9-11-30-12-10-28/h2-8,13-14H,9-12H2,1H3,(H,24,25,26,27)", "smiles": "CC1=CC(=O)Oc2cc(Oc3nc(Nc4ccccc4)nc(n3)N5CCOCC5)ccc12"}, {"compound_id": 3236111, "pref_name": "[2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL]HYDRAZINE", "inchikey": "FYOWOHMZNWQLFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2F3N2/c8-4-1-3(7(10,11)12)2-5(9)6(4)14-13/h1-2,14H,13H2", "smiles": "NNc1c(Cl)cc(cc1Cl)C(F)(F)F"}, {"compound_id": 3434344, "pref_name": "1-((4-(4,6-DIMETHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-4-(2-FLUOROBENZYLIDENEAMINO)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "SVTVOALZPSVOEG-RPPGKUMJSA-N", "inchi": "InChI=1S/C21H22F4N8S/c1-14-11-15(2)28-19(27-14)31-9-7-30(8-10-31)13-32-20(34)33(18(29-32)21(23,24)25)26-12-16-5-3-4-6-17(16)22/h3-6,11-12H,7-10,13H2,1-2H3/b26-12+", "smiles": "Cc1cc(C)nc(n1)N2CCN(CN3N=C(N(\\N=C\\c4ccccc4F)C3=S)C(F)(F)F)CC2"}, {"compound_id": 3255652, "pref_name": "4-[2-[[4-[[2,5-DICHLORO-4-[(DIMETHYLAMINO)SULPHONYL]PHENYL]AZO]PHENYL]ETHYLAMINO]ETHOXY]-N,N,N-TRIMETHYLANILINIUM METHYL SULPHATE", "inchikey": "SLCTXUWHENDUNQ-UHFFFAOYSA-M", "inchi": "InChI=1/C27H34Cl2N5O3S.CH4O4S/c1-7-33(16-17-37-23-14-12-22(13-15-23)34(4,5)6)21-10-8-20(9-11-21)30-31-26-18-25(29)27(19-24(26)28)38(35,36)32(2)3;1-5-6(2,3)4/h8-15,18-19H,7,16-17H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=S(=O)([O-])OC.O=S(=O)(C=1C=C(Cl)C(N=NC2=CC=C(C=C2)N(CC)CCOC3=CC=C(C=C3)[N+](C)(C)C)=CC1Cl)N(C)C"}, {"compound_id": 3456676, "pref_name": "1,1,1-TRIFLUORO-3-(PHENYLTHIO)PROPAN-2-ONE", "inchikey": "XIVIGZPICMJRLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7F3OS/c10-9(11,12)8(13)6-14-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "FC(F)(F)C(=O)CSc1ccccc1"}, {"compound_id": 3258152, "pref_name": "ANDROSTA-1,4,9(11)-TRIENE-3,17-DIONE", "inchikey": "NNPWVPDIRNJLIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7-9,11,14-15H,3-6,10H2,1-2H3", "smiles": "CC12CC=C3C(CCC4=CC(=O)C=CC34C)C1CCC2=O"}, {"compound_id": 3224618, "pref_name": "5,8-TETRADECADIENOIC ACID", "inchikey": "HXHZGHRLVRFQDR-AVQMFFATSA-N", "inchi": "InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,15,16)/b7-6+,10-9+", "smiles": "CCCCC/C=C/C/C=C/CCCC(O)=O"}, {"compound_id": 3215383, "pref_name": "N-(TERT-BUTOXYCARBONYL)-L-VALYL-L-LEUCYL-N-(4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL)-L-LYSINAMIDE", "inchikey": "KVLPXRKIIFWZLM-DPZBCOQUSA-N", "inchi": "InChI=1/C32H49N5O7/c1-18(2)15-24(36-30(41)27(19(3)4)37-31(42)44-32(6,7)8)29(40)35-23(11-9-10-14-33)28(39)34-21-12-13-22-20(5)16-26(38)43-25(22)17-21/h12-13,16-19,23-24,27H,9-11,14-15,33H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)", "smiles": "O=C1OC=2C=C(C=CC2C(=C1)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)CC(C)C)CCCCN"}, {"compound_id": 3226129, "pref_name": "LICOFELONE_M1", "inchikey": "YXNIWVFDFGNCED-NNVCNDCRSA-N", "inchi": "InChI=1S/C29H32ClNO7/c1-29(2)13-20-24(16-6-4-3-5-7-16)23(17-8-10-18(30)11-9-17)19(31(20)15-29)12-22(32)37-14-21-25(33)26(34)27(35)28(36)38-21/h3-11,21,25-28,33-36H,12-15H2,1-2H3/t21-,25+,26+,27-,28+/m0/s1", "smiles": "CC1(C)Cc2c(c3ccccc3)c(c3ccc(cc3)Cl)c(CC(=O)OC[C@H]3[C@H]([C@H]([C@@H]([C@H](O)O3)O)O)O)n2C1"}, {"compound_id": 3220222, "pref_name": "TRISODIUM PYRENE-1,3,6-TRISULPHONATE", "inchikey": "DYMFZRARZACULM-UHFFFAOYSA-K", "inchi": "InChI=1/C16H10O9S3.3Na/c17-26(18,19)12-6-2-8-1-3-10-13(27(20,21)22)7-14(28(23,24)25)11-5-4-9(12)15(8)16(10)11;;;/h1-7H,(H,17,18,19)(H,20,21,22)(H,23,24,25);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC2=CC=C3C(=CC(=C4C=CC1C2=C34)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3219642, "pref_name": "B-HYDROXY-HOMOPHE K11777", "inchikey": "XIKFDWPFDXTACE-OQKWZONESA-N", "inchi": "InChI=1S/C32H38N4O5S/c1-35-18-20-36(21-19-35)32(39)34-29(23-25-11-5-2-6-12-25)31(38)33-28(30(37)24-26-13-7-3-8-14-26)17-22-42(40,41)27-15-9-4-10-16-27/h2-17,22,28-30,37H,18-21,23-24H2,1H3,(H,33,38)(H,34,39)/b22-17+", "smiles": "CN1CCN(CC1)C(=NC(Cc1ccccc1)C(=NC(/C=C/S(=O)(=O)c1ccccc1)C(Cc1ccccc1)O)O)O"}, {"compound_id": 3244612, "pref_name": "BICYCLO[4.1.0]HEPT-4-ENE-3-METHANOL, 4,7,7-TRIMETHYL-", "inchikey": "LUYUYAZOPRAIRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-7-4-9-10(11(9,2)3)5-8(7)6-12/h4,8-10,12H,5-6H2,1-3H3", "smiles": "CC1=CC2C(CC1CO)C2(C)C"}, {"compound_id": 3453700, "pref_name": "METHYL 2-(2-((1,4-DIMETHYL-3-PHENYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "DQJLGAOHLFBKQY-HMMYKYKNSA-N", "inchi": "InChI=1S/C23H24N2O4/c1-16-21(17-10-6-5-7-11-17)24-25(2)22(16)29-14-18-12-8-9-13-19(18)20(15-27-3)23(26)28-4/h5-13,15H,14H2,1-4H3/b20-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccccc3"}, {"compound_id": 3451762, "pref_name": "ETHYL 6-(1,3-DIOXOISOINDOLIN-2-YLAMINO)-7-OXO-3-PHENYL-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE", "inchikey": "JQTULXFIIHITIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O5/c1-2-31-23(30)19-16(13-8-4-3-5-9-13)12-17-18(22(29)25(17)19)24-26-20(27)14-10-6-7-11-15(14)21(26)28/h3-11,16-19,24H,2,12H2,1H3", "smiles": "CCOC(=O)C1C(CC2C(NN3C(=O)c4ccccc4C3=O)C(=O)N12)c5ccccc5"}, {"compound_id": 3456502, "pref_name": "2-(4-NITROPHENOXY)-N-(5-PHENYL-1,3,4-OXADIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "HJMRKZFEJHKPRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N5O5S/c23-14(10-26-13-8-6-12(7-9-13)22(24)25)18-17(28)19-16-21-20-15(27-16)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19,21,23,28)", "smiles": "[O-][N+](=O)c1ccc(OCC(=O)NC(=S)Nc2oc(nn2)c3ccccc3)cc1"}, {"compound_id": 3193178, "pref_name": "1-METHYL-4-2(2-METHYL-2H-TETRAZOL-5-YL)-1H-PYRAZOLE-5-SULFONAMIDE", "inchikey": "UEPZNFSFXYSLKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N7O2S/c1-12-6(16(7,14)15)4(3-8-12)5-9-11-13(2)10-5/h3H,1-2H3,(H2,7,14,15)", "smiles": "Cn1nc(nn1)-c2cnn(C)c2S(N)(=O)=O"}, {"compound_id": 3433790, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-ETHOXYETHYL OXALATE", "inchikey": "IAIAYIRDSWOUAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15BrClF3N2O5/c1-2-29-7-8-30-17(27)18(28)31-10-26-15(11-3-5-12(21)6-4-11)13(9-25)14(20)16(26)19(22,23)24/h3-6H,2,7-8,10H2,1H3", "smiles": "CCOCCOC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 2123325, "pref_name": "CARBENICILLIN INDANYL SODIUM", "inchikey": "QFWPXOXWAUAYAB-XZVIDJSISA-M", "inchi": "InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-1/t18?,19-,20+,23-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]"}, {"compound_id": 3430191, "pref_name": "2-(2-(4-ACETYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "ZXRJZOVZVOETGP-ZNTNEXAZSA-N", "inchi": "InChI=1S/C22H23N3O2S/c1-4-16-5-9-18(10-6-16)23-21(27)13-20-14-28-22(25(20)3)24-19-11-7-17(8-12-19)15(2)26/h5-12,14H,4,13H2,1-3H3,(H,23,27)/b24-22+", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N\\c3ccc(cc3)C(=O)C)\\N2C)cc1"}, {"compound_id": 3451729, "pref_name": "N-(3-CHLOROPHENYL)-4-(2-(MERCAPTOMETHYL)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "ROYQVJMHGUYSKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN6O2S/c1-13-19(21(30)26-16-9-5-6-14(23)10-16)20(27-22(31)25-13)17-11-24-18(12-32)29(17)28-15-7-3-2-4-8-15/h2-11,20,28,32H,12H2,1H3,(H,26,30)(H2,25,27,31)", "smiles": "CC1=C(C(NC(=O)N1)c2cnc(CS)n2Nc3ccccc3)C(=O)Nc4cccc(Cl)c4"}, {"compound_id": 3251062, "pref_name": "BENZENEETHANOL, 3-NITRO-, ACETATE (ESTER)", "inchikey": "DHCRSUDNZBCHMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO4/c1-8(12)15-6-5-9-3-2-4-10(7-9)11(13)14/h2-4,7H,5-6H2,1H3", "smiles": "CC(=O)OCCc1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3232585, "pref_name": "AC1MIP3E", "inchikey": "DMEPDNFRHUGNPT-XMMPIXPASA-N", "inchi": "InChI=1S/C24H35NO3/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3/t24-/m1/s1", "smiles": "CCN(CC)CC#CC(C)(C)OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O"}, {"compound_id": 3195582, "pref_name": "ETHEPHON", "inchikey": "UDPGUMQDCGORJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)", "smiles": "OP(O)(=O)CCCl"}, {"compound_id": 3235561, "pref_name": "PHENELFAMYCIN F", "inchikey": "LNHMLFJFDISYQH-SWDDPEEXSA-N", "inchi": "InChI=1S/C65H95NO21/c1-13-14-18-29-51-64(7,8)62(84-53(70)32-43-26-19-17-20-27-43)61(72)65(74,87-51)44(63(73)66-31-24-23-25-38(2)58(78-12)39(3)47-33-45(67)46(83-47)28-21-15-16-22-30-52(68)69)37-79-54-35-49(76-10)59(41(5)81-54)86-56-36-50(77-11)60(42(6)82-56)85-55-34-48(75-9)57(71)40(4)80-55/h13-30,39-42,44-51,54-62,67,71-72,74H,31-37H2,1-12H3,(H,66,73)(H,68,69)/b14-13+,16-15+,24-23+,28-21+,29-18+,30-22+,38-25+", "smiles": "COC1CC(OC(C)C1O)OC2C(C)OC(CC2OC)OC3C(C)OC(CC3OC)OCC(C(=O)NCC=CC=C(/C)C(OC)C(C)C4CC(O)C(O4)C=CC=CC=CC(O)=O)C5(O)OC(C=CC=CC)C(C)(C)C(OC(=O)Cc6ccccc6)C5O"}, {"compound_id": 3224250, "pref_name": "3-CYCLOPENTYL-5-TERT-BUTYL-4-HYDROXYBENZOIC ACID", "inchikey": "RMAAIZNPBRPHRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O3/c1-16(2,3)13-9-11(15(18)19)8-12(14(13)17)10-6-4-5-7-10/h8-10,17H,4-7H2,1-3H3,(H,18,19)", "smiles": "CC(C)(C)c1cc(cc(C2CCCC2)c1O)C(=O)O"}, {"compound_id": 3430112, "pref_name": "N-(2-(4-HEXYL-2-HYDROXYPHENOXY)PHENYL)ACETAMIDE", "inchikey": "UNZWUCCAARAPNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3/c1-3-4-5-6-9-16-12-13-20(18(23)14-16)24-19-11-8-7-10-17(19)21-15(2)22/h7-8,10-14,23H,3-6,9H2,1-2H3,(H,21,22)", "smiles": "CCCCCCc1ccc(Oc2ccccc2NC(=O)C)c(O)c1"}, {"compound_id": 3450599, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)-6-ETHYLPHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "MWDCUBZWQNTQDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F2N3O5S/c1-4-9-6-5-7-10(13(9)21-27(23,24)16(17)18)14(22)15-19-11(25-2)8-12(20-15)26-3/h5-8,14,16,21-22H,4H2,1-3H3", "smiles": "CCc1cccc(C(O)c2nc(OC)cc(OC)n2)c1NS(=O)(=O)C(F)F"}, {"compound_id": 3443569, "pref_name": "ETHYL 2-(4-CIS-2,2-DIMETHYL-3-PHENYL-7-METHOXYCHROMAN-4-YL)-PHENOXYPROPANOATE", "inchikey": "IZSCAYSAKPOQSZ-DZXQMXLPSA-N", "inchi": "InChI=1S/C29H32O5/c1-6-32-28(30)19(2)33-22-14-12-20(13-15-22)26-24-17-16-23(31-5)18-25(24)34-29(3,4)27(26)21-10-8-7-9-11-21/h7-19,26-27H,6H2,1-5H3/t19?,26-,27-/m1/s1", "smiles": "CCOC(=O)C(C)Oc1ccc(cc1)[C@H]2[C@@H](c3ccccc3)C(C)(C)Oc4cc(OC)ccc24"}, {"compound_id": 3459605, "pref_name": "1-(3-(4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)PHENYL)-4,5-DIHYDRO-5-(3,4-DIMETHOXYPHENYL)PYRAZOL-1-YL)ETHANONE", "inchikey": "FTAJVPLDTDAGFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N6O6/c1-19(36)34-27(22-8-13-28(39-2)29(14-22)40-3)15-26(31-34)21-6-11-25(12-7-21)41-18-23-17-33(32-30-23)16-20-4-9-24(10-5-20)35(37)38/h4-14,17,27H,15-16,18H2,1-3H3", "smiles": "COc1ccc(cc1OC)C2CC(=NN2C(=O)C)c3ccc(OCc4cn(Cc5ccc(cc5)[N+](=O)[O-])nn4)cc3"}, {"compound_id": 3260777, "pref_name": "3-(METHYLTHIO)DIPHENYLAMINE", "inchikey": "NGTRZJDYCCOXBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NS/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-10,14H,1H3", "smiles": "CSc1cc(Nc2ccccc2)ccc1"}, {"compound_id": 3243840, "pref_name": "ETHYLENE GLYCOL MONO-TERTIARY BUTYL ETHER", "inchikey": "BDLXTDLGTWNUFM-UHFFFAOYSA-N", "smiles": "C(C)(C)(C)OCCO"}, {"compound_id": 3459385, "pref_name": "METHYL 11-(3-(DIMETHYLAMINO)PROPYLAMINO)-5-METHYL-5HINDOLO[2,3-B]QUINOLINE-9-CARBOXYLATE", "inchikey": "NUJSRCRWUJUDHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4O2/c1-26(2)13-7-12-24-21-16-8-5-6-9-19(16)27(3)22-20(21)17-14-15(23(28)29-4)10-11-18(17)25-22/h5-6,8-11,14,17-18,24H,7,12-13H2,1-4H3", "smiles": "COC(=O)C1=CC2C(C=C1)N=C3N(C)c4ccccc4C(=C23)NCCCN(C)C"}, {"compound_id": 3440303, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-(FURAN-3-YLMETHYLAMINO)HEX-2-ENOATE", "inchikey": "QGHQGNOXBYIXCW-PFONDFGASA-N", "inchi": "InChI=1S/C16H22N2O4/c1-3-5-15(18-11-13-6-7-21-12-13)14(10-17)16(19)22-9-8-20-4-2/h6-7,12,18H,3-5,8-9,11H2,1-2H3/b15-14-", "smiles": "CCC\\C(=C(/C#N)\\C(=O)OCCOCC)\\NCc1cocc1"}, {"compound_id": 3248496, "pref_name": "ACETIC ACID, ISOTHIOCYANATO-, ETHYL ESTER", "inchikey": "IYPSSPPKMLXXRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3", "smiles": "CCOC(=O)CN=C=S"}, {"compound_id": 3441267, "pref_name": "2-(4-CHLORO-5-(3-CHLOROBENZYLOXY)-2-FLUOROPHENYL)-3-METHOXY-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "CSAXRSZAMAVNOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl2FNO3/c1-28-22-16-8-3-2-7-15(16)21(27)26(22)19-11-20(17(24)10-18(19)25)29-12-13-5-4-6-14(23)9-13/h4-6,9-11,22H,2-3,7-8,12H2,1H3", "smiles": "COC1N(C(=O)C2=C1CCCC2)c3cc(OCc4cccc(Cl)c4)c(Cl)cc3F"}, {"compound_id": 3206822, "pref_name": "2-ETHYLHEXYL CINNAMATE", "inchikey": "OUCGLXKNITVPJS-OUKQBFOZSA-N", "inchi": "InChI=1/C17H24O2/c1-3-5-9-15(4-2)14-19-17(18)13-12-16-10-7-6-8-11-16/h6-8,10-13,15H,3-5,9,14H2,1-2H3", "smiles": "O=C(OCC(CC)CCCC)C=CC=1C=CC=CC1"}, {"compound_id": 3217850, "pref_name": "MOXNIDAZOLE", "inchikey": "RILWUTQZRXWBOB-GIDUJCDVSA-N", "inchi": "InChI=1S/C13H18N6O5/c1-16-11(14-7-12(16)19(21)22)6-15-18-9-10(24-13(18)20)8-17-2-4-23-5-3-17/h6-7,10H,2-5,8-9H2,1H3/b15-6+", "smiles": "[H+].[Cl-].Cn1c(/C=N/N2CC(CN3CCOCC3)OC2=O)ncc1[N+]([O-])=O"}, {"compound_id": 3227791, "pref_name": "PENTYL STEARATE", "inchikey": "MOQRZWSWPNIGMP-UHFFFAOYSA-N", "inchi": "InChI=1/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(24)25-22-20-6-4-2/h3-22H2,1-2H3", "smiles": "O=C(OCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3198367, "pref_name": "2,5-DIMETHYLHEXANE-2,5-DIOL", "inchikey": "ZWNMRZQYWRLGMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3", "smiles": "CC(C)(O)CCC(C)(C)O"}, {"compound_id": 3433278, "pref_name": "DIETHYL(2-FLUOROPHENYL)(2-(TRIFLUOROMETHYL)BENZAMIDO)METHYLPHOSPHONATE", "inchikey": "VZWXPEYIMHKVTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F4NO4P/c1-3-27-29(26,28-4-2)18(14-10-6-8-12-16(14)20)24-17(25)13-9-5-7-11-15(13)19(21,22)23/h5-12,18H,3-4H2,1-2H3,(H,24,25)", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1ccccc1C(F)(F)F)c2ccccc2F"}, {"compound_id": 3261032, "pref_name": "2,2'-METHANEDIYLBIS(6-CYCLOHEXYL-4-METHYLPHENOL)", "inchikey": "AKNMPWVTPUHKCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36O2/c1-18-13-22(26(28)24(15-18)20-9-5-3-6-10-20)17-23-14-19(2)16-25(27(23)29)21-11-7-4-8-12-21/h13-16,20-21,28-29H,3-12,17H2,1-2H3", "smiles": "Cc1cc(Cc2cc(C)cc(C3CCCCC3)c2O)c(O)c(c1)C1CCCCC1"}, {"compound_id": 3221025, "pref_name": "BARBAN", "inchikey": "MCOQHIWZJUDQIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)", "smiles": "ClCC#CCOC(=O)Nc1cccc(Cl)c1"}, {"compound_id": 3251532, "pref_name": "6H-DIBENZ[C,E][1,2]OXAPHOSPHORIN-6-PROPANOIC ACID, BUTYL ESTER, 6-OXIDE", "inchikey": "JBEHRBTVEGZLAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21O4P/c1-2-3-13-22-19(20)12-14-24(21)18-11-7-5-9-16(18)15-8-4-6-10-17(15)23-24/h4-11H,2-3,12-14H2,1H3", "smiles": "CCCCOC(=O)CCP1(=O)Oc2ccccc2-c2ccccc12"}, {"compound_id": 3454964, "pref_name": "(1R,2R,5R)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)-5-PROPYLCYCLOPENTANOL", "inchikey": "OKIGMIWWMUOWHE-JFIYKMOQSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-2-3-15-6-7-16(10-14-4-8-17(19)9-5-14)18(15,23)11-22-13-20-12-21-22/h4-5,8-9,12-13,15-16,23H,2-3,6-7,10-11H2,1H3/t15-,16-,18-/m1/s1", "smiles": "CCC[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3434918, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[3-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "JTTDJVYCYKTBNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F4IN2O2S/c1-19(2,10-30-3)27-18(29)16-14(5-4-6-15(16)25)17(28)26-13-8-11(20(22,23)24)7-12(21)9-13/h4-9H,10H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2cc(F)cc(c2)C(F)(F)F"}, {"compound_id": 3235678, "pref_name": "ETHYLHEXYL GLYCERYL PALMITATE", "inchikey": "FYFBAZOROQDDTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H54O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-27(29)31-24-26(28)23-30-22-25(6-3)20-8-5-2/h25-26,28H,4-24H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(O)COCC(CC)CCCC"}, {"compound_id": 3197244, "pref_name": 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"InChI=1S/C22H13Br2N3O2S/c1-29-16-8-5-9-17-19(16)26-22(30-17)27-20(12-6-3-2-4-7-12)25-18-14(21(27)28)10-13(23)11-15(18)24/h2-11H,1H3", "smiles": "COc1cccc2sc(nc12)N3C(=O)c4cc(Br)cc(Br)c4N=C3c5ccccc5"}, {"compound_id": 3207141, "pref_name": "QUIFENADINE", "inchikey": "PZMAHNDJABQWGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2", "smiles": "[H+].[Cl-].OC(C1CN2CCC1CC2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3445198, "pref_name": "4-(5-ETHYL-5H-[1,3]DIOXOLO[4,5-F]INDOL-7-YL)-2-HYDROXY-4-OXOBUT-2-ENOIC ACID", "inchikey": "HMAGUKVLDFTEQQ-XGICHPGQSA-N", "inchi": "InChI=1S/C15H13NO6/c1-2-16-6-9(11(17)5-12(18)15(19)20)8-3-13-14(4-10(8)16)22-7-21-13/h3-6,18H,2,7H2,1H3,(H,19,20)/b12-5-", "smiles": "CCn1cc(C(=O)\\C=C(/O)\\C(=O)O)c2cc3OCOc3cc12"}, {"compound_id": 3196371, "pref_name": "CARVONE-5,6-OXIDE, CIS-(-)-", "inchikey": "YGMNGQDLUQECTO-UJNFCWOMSA-N", "inchi": "InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3/t7-,9-,10+/m0/s1", "smiles": "CC(=C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)C1"}, {"compound_id": 3431361, "pref_name": "INOKOSTERONE", "inchikey": "JQNVCUBPURTQPQ-XDWLXSIGSA-N", "inchi": "InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15?,16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1", "smiles": "CC(CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3255875, "pref_name": "NORDEPRENYL", "inchikey": "UUFAJPMQSFXDFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3", "smiles": "CC(Cc1ccccc1)NCC#C"}, {"compound_id": 3195909, "pref_name": "5-DECYL-4,7,13,16,21-PENTAOXA-1,10-DIAZABICYCLO[8.8.5]TRICOSANE", "inchikey": "AYKASNXTQRDUFS-UHFFFAOYSA-N", "inchi": "InChI=1/C26H52N2O5/c1-2-3-4-5-6-7-8-9-10-26-25-32-21-15-27-11-17-29-18-12-28(16-22-33-26)14-20-31-24-23-30-19-13-27/h26H,2-25H2,1H3", "smiles": "O1CCOCCN2CCOCCN(CC1)CCOCC(OCC2)CCCCCCCCCC"}, {"compound_id": 3210500, "pref_name": "BUTYL 2-CYANOACRYLATE", "inchikey": "JJJFUHOGVZWXNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3", "smiles": "CCCCOC(=O)C(=C)C#N"}, {"compound_id": 3194387, "pref_name": "4-(1-OXOPROPOXY)BENZONITRILE", "inchikey": "FVOSOTJKWPDYBK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO2/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3", "smiles": "N#CC1=CC=C(OC(=O)CC)C=C1"}, {"compound_id": 3433650, "pref_name": "N-(16-OXOOXACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "YEIALFAHRLERHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33NO4S/c23-21-17-11-6-4-2-1-3-5-8-13-19(14-12-18-26-21)22-27(24,25)20-15-9-7-10-16-20/h7,9-10,15-16,19,22H,1-6,8,11-14,17-18H2", "smiles": "O=C1CCCCCCCCCCC(CCCO1)NS(=O)(=O)c2ccccc2"}, {"compound_id": 3455846, "pref_name": "N-(4-TERT-BUTYLBENZYL)-2-ETHYL-N,4-DIMETHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "FUGABKMUVIXNOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2OS/c1-7-16-20-13(2)17(23-16)18(22)21(6)12-14-8-10-15(11-9-14)19(3,4)5/h8-11H,7,12H2,1-6H3", "smiles": "CCc1nc(C)c(s1)C(=O)N(C)Cc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3434670, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-(3-FLUOROPROPYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "DPGITGJBRQQXJK-FOWTUZBSSA-N", "inchi": "InChI=1S/C12H15ClFN5O2/c13-11-3-2-10(8-15-11)9-18-7-6-17(5-1-4-14)12(18)16-19(20)21/h2-3,8H,1,4-7,9H2/b16-12+", "smiles": "[O-][N+](=O)\\N=C\\1/N(CCCF)CCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3205293, "pref_name": "1H-TETRAZOL-1-ACETIC ACID", "inchikey": "GRWAIJBHBCCLGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N4O2/c8-3(9)1-7-2-4-5-6-7/h2H,1H2,(H,8,9)", "smiles": "OC(=O)Cn1cnnn1"}, {"compound_id": 3227281, "pref_name": "2-OCTYN-1-OL", "inchikey": "TTWYFVOMGMBZCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-5,8H2,1H3", "smiles": "CCCCCC#CCO"}, {"compound_id": 3242106, "pref_name": "BIS[O,O-BIS(2-ETHYLHEXYL) PHOSPHORODITHIOATO-S,S']DIOXODI-\u039c-THIOXODIMOLYBDENUM", "inchikey": "QKZXHCZKLBSLJJ-UHFFFAOYSA-L", "inchi": "InChI=1S/2C16H35O2PS2.2Mo.2O.2S/c2*1-5-9-11-15(7-3)13-17-19(20,21)18-14-16(8-4)12-10-6-2;;;;;;/h2*15-16H,5-14H2,1-4H3,(H,20,21);;;;;;/q;;2*+3;;;2*-2/p-2", "smiles": "[S--].[S--].O=[Mo+3].O=[Mo+3].CCCCC(CC)COP([S-])(=S)OCC(CC)CCCC.CCCCC(CC)COP([S-])(=S)OCC(CC)CCCC"}, {"compound_id": 3255903, "pref_name": "2-[4-(BENZYLOXY)-3-NITROPHENYL]OXIRANE", "inchikey": "MOGUBMMGIJLRHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO4/c17-16(18)13-8-12(15-10-20-15)6-7-14(13)19-9-11-4-2-1-3-5-11/h1-8,15H,9-10H2/t15-/m1/s1", "smiles": "[O-][N+](=O)c1c(OCc2ccccc2)ccc(c1)C1CO1"}, {"compound_id": 3240310, "pref_name": "3-PHENYL-2-PROPEN-1-OL", "inchikey": "OOCCDEMITAIZTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2", "smiles": "OCC=Cc1ccccc1"}, {"compound_id": 3208917, "pref_name": "(R)-2,3,4,5-TETRAHYDRO-7,8-DIMETHOXY-3-METHYL-1-PHENYL-1H-3-BENZAZEPINIUM HYDROGEN MALEATE", "inchikey": "TYNKKGLBKXZIHX-XLOMBBFOSA-M", "inchi": "InChI=1/C19H23NO2.C4H4O4/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14;5-3(6)1-2-4(7)8/h4-8,11-12,17H,9-10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-1", "smiles": "O=C([O-])C=CC(=O)[O-].O(C=1C=C2C(=CC1OC)C(C=3C=CC=CC3)C[NH+](C)CC2)C"}, {"compound_id": 3230889, "pref_name": "CHLORFENVINPHOS", "inchikey": "FSAVDKDHPDSCTO-WQLSENKSSA-N", "inchi": "InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-", "smiles": "CCOP(=O)(OCC)O/C(=CCl)/C1=C(C=C(C=C1)Cl)Cl"}, {"compound_id": 3234566, "pref_name": "BENZAMIDE, 4-NITRO-N-(4-NITROPHENYL)-", "inchikey": "NOMOTPVSNBNBSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N3O5/c17-13(9-1-5-11(6-2-9)15(18)19)14-10-3-7-12(8-4-10)16(20)21/h1-8H,(H,14,17)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)c2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3458285, "pref_name": "12-(4-CHLOROPHENYL)-7,8,9,10,11,12-HEXAHYDRO-2-(4-HYDROXYPHENYL)-[1,2,4]TRIAZOLO[2',3':3,4]PYRIMIDO-[6,5-B]QUINOLINE", "inchikey": "KNWMYMJFDYKHPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20ClN5O/c25-16-9-5-14(6-10-16)20-18-3-1-2-4-19(18)27-23-21(20)24-28-22(29-30(24)13-26-23)15-7-11-17(31)12-8-15/h5-13,20,27,31H,1-4H2", "smiles": "Oc1ccc(cc1)c2nc3c4C(C5=C(CCCC5)Nc4ncn3n2)c6ccc(Cl)cc6"}, {"compound_id": 3227557, "pref_name": "SATERINONE", "inchikey": "CJSUFIRKFHUEHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N4O4/c1-19-24(15-21(16-28)27(33)29-19)20-7-9-23(10-8-20)35-18-22(32)17-30-11-13-31(14-12-30)25-5-3-4-6-26(25)34-2/h3-10,15,22,24,32H,11-14,17-18H2,1-2H3", "smiles": "COc1ccccc1N2CCN(CC2)CC(O)COc3ccc(cc3)C4=C(C)NC(=O)C(=C4)C#N"}, {"compound_id": 3450606, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)PHENYL)ETHANESULFONAMIDE", "inchikey": "QBNAIUSDSBIMSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O5S/c1-4-24(20,21)18-11-8-6-5-7-10(11)14(19)15-16-12(22-2)9-13(17-15)23-3/h5-9,14,18-19H,4H2,1-3H3", "smiles": "CCS(=O)(=O)Nc1ccccc1C(O)c2nc(OC)cc(OC)n2"}, {"compound_id": 3439917, "pref_name": "4-METHYL-N-[4-(3-METHOXY-BENZYLOXY)-PHENYL]-N-(TOLUENE-4-SULFONYL)-BENZENESULFONAMIDE", "inchikey": "NGKVBKCQZMNUGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27NO6S2/c1-21-7-15-27(16-8-21)36(30,31)29(37(32,33)28-17-9-22(2)10-18-28)24-11-13-25(14-12-24)35-20-23-5-4-6-26(19-23)34-3/h4-19H,20H2,1-3H3", "smiles": "COc1cccc(COc2ccc(cc2)N(S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)c4ccc(C)cc4)c1"}, {"compound_id": 3239362, "pref_name": "5-AMINO-3-SULFOSALICYLIC ACID", "inchikey": "MLPWLRUWQJVULT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO6S/c8-3-1-4(7(10)11)6(9)5(2-3)15(12,13)14/h1-2,9H,8H2,(H,10,11)(H,12,13,14)", "smiles": "Nc1cc(C(=O)O)c(O)c(c1)S(=O)(=O)O"}, {"compound_id": 2321883, "pref_name": "POTASSIUM SODIUM TARTRATE", "inchikey": "VZOPRCCTKLAGPN-ZFJVMAEJSA-L", "inchi": "InChI=1S/C4H6O6.K.Na.4H2O/c5-1(3(7)8)2(6)4(9)10;;;;;;/h1-2,5-6H,(H,7,8)(H,9,10);;;4*1H2/q;2*+1;;;;/p-2/t1-,2-;;;;;;/m1....../s1", "smiles": "O.O.O.O.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[K+].[Na+]"}, {"compound_id": 3198025, "pref_name": "2,2-DIIODOACETAMIDE", "inchikey": "YFDNDAZSTPQDTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3I2NO/c3-1(4)2(5)6/h1H,(H2,5,6)", "smiles": "NC(=O)C(I)I"}, {"compound_id": 3237937, "pref_name": "2-HYDRAZINO-4-PHENYLTHIAZOLE", "inchikey": "VTOUNUQLXMNNMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3S/c10-12-9-11-8(6-13-9)7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)", "smiles": "NNC1=NC(=CS1)C1=CC=CC=C1"}, {"compound_id": 3228145, "pref_name": "NICKEL CHLORIDE", "inchikey": "QMMRZOWCJAIUJA-UHFFFAOYSA-L", "inchi": "InChI=1/2ClH.Ni/h2*1H;/q;;+2/p-2", "smiles": "[Cl-].[Cl-].[Ni+2]"}, {"compound_id": 3202436, "pref_name": "4-OCTADECYL-O-CRESOL", "inchikey": "YZNQWZJMXAWHAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H44O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-21-25(26)23(2)22-24/h20-22,26H,3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCc1cc(C)c(O)cc1"}, {"compound_id": 3427800, "pref_name": "N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1,1-DIOXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-N-METHYL-3-NITRO-BENZENESULFONAMIDE ", "inchikey": "WJKSMIKOFOWSCB-JOCHJYFZSA-N", "inchi": "InChI=1S/C29H31Cl2N3O6S2/c1-32(42(39,40)24-6-4-5-23(18-24)34(35)36)19-22(21-9-10-26(30)27(31)17-21)11-14-33-15-12-29(13-16-33)20-41(37,38)28-8-3-2-7-25(28)29/h2-10,17-18,22H,11-16,19-20H2,1H3/t22-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5cccc(c5)[N+](=O)[O-]"}, {"compound_id": 3460454, "pref_name": "N-(6-((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)PYRIDIN-3-YL)-2-PHENYLACETAMIDE", "inchikey": "AFZPVRUYEZJVPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O4/c1-15-11-23(27)29-20-13-18(8-9-19(15)20)28-22-10-7-17(14-24-22)25-21(26)12-16-5-3-2-4-6-16/h2-11,13-14H,12H2,1H3,(H,25,26)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)Cc4ccccc4)cn3)ccc12"}, {"compound_id": 3431559, "pref_name": "4-CHLORO-2-(4-CHLOROPHENYLCARBAMOYL)PHENYL UNDECYLCARBAMATE ", "inchikey": "UVMDTAATHCSZLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32Cl2N2O3/c1-2-3-4-5-6-7-8-9-10-17-28-25(31)32-23-16-13-20(27)18-22(23)24(30)29-21-14-11-19(26)12-15-21/h11-16,18H,2-10,17H2,1H3,(H,28,31)(H,29,30)", "smiles": "CCCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3255772, "pref_name": "(2S,3S,4S,5R)-6-[3-(5-CHLORO-2-METHOXYPHENYL)-3-FLUORO-2-OXO-6-(TRIFLUOROMETHYL)INDOL-1-YL]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "LHGCJCWQABXCEH-DFPMCGAKSA-N", "inchi": "InChI=1S/C22H18ClF4NO8/c1-35-13-5-3-9(23)7-11(13)21(24)10-4-2-8(22(25,26)27)6-12(10)28(20(21)34)18-16(31)14(29)15(30)17(36-18)19(32)33/h2-7,14-18,29-31H,1H3,(H,32,33)/t14-,15-,16+,17-,18?,21?/m0/s1", "smiles": "COc1ccc(cc1C1(c2ccc(cc2N(C2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C1=O)C(F)(F)F)F)Cl"}, {"compound_id": 3244401, "pref_name": "ACETAMIDE, N-(4-BROMO-2-METHYLPHENYL)-2-CHLORO-", "inchikey": "AKNLFHJQVCPHHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrClNO/c1-6-4-7(10)2-3-8(6)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)", "smiles": "Cc1cc(Br)ccc1NC(=O)CCl"}, {"compound_id": 3206337, "pref_name": "3-PHENYLDODECANE", "inchikey": "PGVOXXHNGYYHHB-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30/c1-3-5-6-7-8-9-11-14-17(4-2)18-15-12-10-13-16-18/h10,12-13,15-17H,3-9,11,14H2,1-2H3", "smiles": "C=1C=CC(=CC1)C(CC)CCCCCCCCC"}, {"compound_id": 2321004, "pref_name": "IFIDANCITINIB", "inchikey": "OYFMQDVLFYKOPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18FN5O3/c1-10-6-13(8-16(28-3)17(10)21)24-19-22-9-11(2)18(26-19)23-12-4-5-15-14(7-12)25-20(27)29-15/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)", "smiles": "COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F"}, {"compound_id": 3216636, "pref_name": "BENZALDEHYDE, 4-[BIS(4-METHYLPHENYL)AMINO]-", "inchikey": "XCGLXUJEPIVZJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19NO/c1-16-3-9-19(10-4-16)22(20-11-5-17(2)6-12-20)21-13-7-18(15-23)8-14-21/h3-15H,1-2H3", "smiles": "Cc1ccc(cc1)N(c1ccc(C)cc1)c1ccc(C=O)cc1"}, {"compound_id": 3252226, "pref_name": "2-ETHYLUNDECANAL", "inchikey": "PPJRQOPBVSCJCN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O/c1-3-5-6-7-8-9-10-11-13(4-2)12-14/h12-13H,3-11H2,1-2H3", "smiles": "O=CC(CC)CCCCCCCCC"}, {"compound_id": 3458101, "pref_name": "6,7,8,9-TETRAHYDRO-5-PHENYLPYRIMIDO[4,5-B]QUINOLIN-4(3H,5H,10H)-ONE", "inchikey": "LMRRLDJSEBYXNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O/c21-17-15-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)20-16(15)18-10-19-17/h1-3,6-7,10,14H,4-5,8-9H2,(H2,18,19,20,21)", "smiles": "O=C1NC=NC2=C1C(C3=C(CCCC3)N2)c4ccccc4"}, {"compound_id": 3452616, "pref_name": "4-(4-(1H-BENZO[D]IMIDAZOL-1-YL)PHENYL)-6-(4-METHOXYPHENYL)PYRIMIDIN-2-AMINE", "inchikey": "IDHGYDXVZUBZEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19N5O/c1-30-19-12-8-17(9-13-19)22-14-21(27-24(25)28-22)16-6-10-18(11-7-16)29-15-26-20-4-2-3-5-23(20)29/h2-15H,1H3,(H2,25,27,28)", "smiles": "COc1ccc(cc1)c2cc(nc(N)n2)c3ccc(cc3)n4cnc5ccccc45"}, {"compound_id": 3201504, "pref_name": "1-((3-(DIMETHYLAMINO)PROPYL)AMINO)-(3-(PERFLUOROOCTYL))PROPAN-2-OL", "inchikey": "PPEQDXFGRTWOEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F17N2O/c1-35(2)5-3-4-34-7-8(36)6-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8,34,36H,3-7H2,1-2H3", "smiles": "CN(C)CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3439551, "pref_name": "3-METHYL 5-PHENETHYL 4-(5-CHLORO-2-ETHYL-1H-IMIDAZOL-4-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE ", "inchikey": "HMAIQFCCJLHSFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26ClN3O4/c1-5-16-26-20(21(24)27-16)19-17(22(28)30-4)13(2)25-14(3)18(19)23(29)31-12-11-15-9-7-6-8-10-15/h6-10,19,25H,5,11-12H2,1-4H3,(H,26,27)", "smiles": "CCc1nc(C2C(=C(C)NC(=C2C(=O)OCCc3ccccc3)C)C(=O)OC)c(Cl)[nH]1"}, {"compound_id": 3448889, "pref_name": "(3AS,6E,10E,11AR)-6-(HYDROXYMETHYL)-10-METHYL-3-METHYLENE-3,3A,4,5,8,9-HEXAHYDROCYCLODECA[B]FURAN-2(11AH)-ONE", "inchikey": "CSWGBLVUKVWCOS-HEZJRNALSA-N", "inchi": "InChI=1S/C15H20O3/c1-10-4-3-5-12(9-16)6-7-13-11(2)15(17)18-14(13)8-10/h5,8,13-14,16H,2-4,6-7,9H2,1H3/b10-8+,12-5+/t13-,14+/m0/s1", "smiles": "C\\C\\1=C/[C@H]2OC(=O)C(=C)[C@@H]2CC\\C(=C/CC1)\\CO"}, {"compound_id": 3458440, "pref_name": "N'-[1-(3-NITROPHENYL)ETHYLIDENE]PIPERAZINE-1-CARBOTHIOHYDRAZIDE", "inchikey": "HWOXYVFUPOSCOC-XNTDXEJSSA-N", "inchi": "InChI=1S/C13H17N5O2S/c1-10(11-3-2-4-12(9-11)18(19)20)15-16-13(21)17-7-5-14-6-8-17/h2-4,9,14H,5-8H2,1H3,(H,16,21)/b15-10+", "smiles": "C\\C(=N/NC(=S)N1CCNCC1)\\c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3240382, "pref_name": "1,3,5-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE, 1,3,5-TRIS[[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]METHYL]-", "inchikey": "VNQNXQYZMPJLQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3", "smiles": "CC(C)(C)c1cc(Cn2c(=O)n(Cc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c(=O)n(Cc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c2=O)cc(c1O)C(C)(C)C"}, {"compound_id": 3229854, "pref_name": "1,4-CYCLOHEXANEDIMETHANAMINE, 1-ETHYL-", "inchikey": "RQZPVTJKRKQPGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N2/c1-2-10(8-12)5-3-9(7-11)4-6-10/h9H,2-8,11-12H2,1H3/t9-,10+", "smiles": "CCC1(CN)CCC(CN)CC1"}, {"compound_id": 2319505, "pref_name": "T-900607", "inchikey": "FSXLOWIFSZNIMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F5N3O4S/c1-26-7-3-2-5(4-6(7)21-14(20)23)22-27(24,25)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,22H,1H3,(H3,20,21,23)", "smiles": "COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(N)=O"}, {"compound_id": 3215214, "pref_name": "PERFLUOROISOHEPTYL IODIDE", "inchikey": "OUFXTVSYOAPUKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F15I/c8-1(5(15,16)17,6(18,19)20)2(9,10)3(11,12)4(13,14)7(21,22)23", "smiles": "FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I"}, {"compound_id": 3431735, "pref_name": "THALIDENDINE", "inchikey": "OEGWOBMNQDATKP-UHFFFAOYSA-O", "inchi": "InChI=1S/C19H15NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,6-9H,4-5,10H2,1H3/p+1", "smiles": "COc1c(O)ccc2cc3c4cc5OCOc5cc4CC[n+]3cc12"}, {"compound_id": 3250365, "pref_name": "(Z)-HEX-3-ENYL PIVALATE", "inchikey": "JGXBXELJDMGEAB-SREVYHEPSA-N", "inchi": "InChI=1/C11H20O2/c1-5-6-7-8-9-13-10(12)11(2,3)4/h6-7H,5,8-9H2,1-4H3", "smiles": "O=C(OCCC=CCC)C(C)(C)C"}, {"compound_id": 3238773, "pref_name": "BENZO[J]FLUORANTHENE", "inchikey": "KHNYNFUTFKJLDD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H", "smiles": "C=1C=CC=2C(C1)=CC=C3C4=CC=CC5=CC=CC(=C54)C23"}, {"compound_id": 3453422, "pref_name": "3-(2,4-DICHLOROPHENYL)-N-ISOPROPYLACRYLAMIDE", "inchikey": "BLVXSVPMZBLJMX-GQCTYLIASA-N", "inchi": "InChI=1S/C12H13Cl2NO/c1-8(2)15-12(16)6-4-9-3-5-10(13)7-11(9)14/h3-8H,1-2H3,(H,15,16)/b6-4+", "smiles": "CC(C)NC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3452472, "pref_name": "N-BUTYL-6-METHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "FTIQOPLSHVYEOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N5/c1-3-4-10-17-15-14-11-18-21(13-8-6-5-7-9-13)16(14)20-12(2)19-15/h5-9,11H,3-4,10H2,1-2H3,(H,17,19,20)", "smiles": "CCCCNc1nc(C)nc2c1cnn2c3ccccc3"}, {"compound_id": 3248282, "pref_name": "TRIFLUMIZOLE", "inchikey": "HSMVPDGQOIQYSR-KGENOOAVSA-N", "inchi": "InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+", "smiles": "CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1ccnc1"}, {"compound_id": 3196880, "pref_name": "TRISODIUM 7-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-5-METHOXY-2-METHYLPHENYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONATE", "inchikey": "BDTKYWIRNJPSPQ-UHFFFAOYSA-K", "inchi": "InChI=1/C21H16Cl2N6O10S3.3Na/c1-9-3-15(24-21-26-19(22)25-20(23)27-21)16(39-2)8-14(9)29-28-10-4-12-13(17(5-10)41(33,34)35)6-11(40(30,31)32)7-18(12)42(36,37)38;;;/h3-8H,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,24,25,26,27);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C(=CC(N=NC=3C=C(OC)C(=CC3C)NC=4N=C(Cl)N=C(Cl)N4)=CC2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3458654, "pref_name": "1-HYDROXY-4-METHOXYANTHRAQUINONE", "inchikey": "LXLSOGUOWDOXMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c1-19-11-7-6-10(16)12-13(11)15(18)9-5-3-2-4-8(9)14(12)17/h2-7,16H,1H3", "smiles": "COc1ccc(O)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3428075, "pref_name": "2-{[1-((S)-2-MERCAPTO-HEXANOYLAMINO)-CYCLOPENTANECARBONYL]-AMINO}-3-(6-THIOPHEN-3-YL-PYRIDIN-3-YL)-PROPIONIC ACID ", "inchikey": "FLYBPKUINQCIHV-ANYOKISRSA-N", "inchi": "InChI=1S/C24H31N3O4S2/c1-2-3-6-20(32)21(28)27-24(10-4-5-11-24)23(31)26-19(22(29)30)13-16-7-8-18(25-14-16)17-9-12-33-15-17/h7-9,12,14-15,19-20,32H,2-6,10-11,13H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t19?,20-/m0/s1", "smiles": "CCCC[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(nc2)c3ccsc3)C(=O)O"}, {"compound_id": 3255995, "pref_name": "MORANTEL", "inchikey": "NVEPPWDVLBMNMB-SNAWJCMRSA-N", "inchi": "InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+", "smiles": "CC1=C(SC=C1)/C=C/C2=NCCCN2C"}, {"compound_id": 3457387, "pref_name": "(S)-2-(1-HYDROXY-BUT-2-YLAMINO)-6-[4-(5-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "LQYHWFFRRIMAPW-SFHVURJKSA-N", "inchi": "InChI=1S/C22H26N8O/c1-4-5-18(31)27-22-28-20(19-21(29-22)30(13-25-19)14(2)3)26-17-8-6-15(7-9-17)16-10-23-12-24-11-16/h6-14,18,31H,4-5H2,1-3H3,(H2,26,27,28,29)/t18-/m0/s1", "smiles": "CCC[C@H](O)Nc1nc(Nc2ccc(cc2)c3cncnc3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3432659, "pref_name": "2-(2-OXOINDOLIN-3-YLIDENE)-N-(4-(TRIFLUOROMETHYL)PHENYL)HYDRAZINECARBOTHIOAMIDE ", "inchikey": "QXKULHMXBIMLQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N4OS/c17-16(18,19)9-5-7-10(8-6-9)20-15(25)23-22-13-11-3-1-2-4-12(11)21-14(13)24/h1-8H,(H2,20,23,25)(H,21,22,24)", "smiles": "FC(F)(F)c1ccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccccc23)cc1"}, {"compound_id": 3226987, "pref_name": "17-HYDROXY-3,6,9,12,15-PENTAOXAHEPTADEC-1-YL DODECANOATE", "inchikey": "IDTQVQPVUYLMJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O8/c1-2-3-4-5-6-7-8-9-10-11-24(26)32-23-22-31-21-20-30-19-18-29-17-16-28-15-14-27-13-12-25/h25H,2-23H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3216153, "pref_name": "3-ETHYL-2-[2-[(3-ETHYL-5-PHENYL-3H-BENZOXAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]-5-PHENYLBENZOXAZOLIUM BROMIDE", "inchikey": "BUTFUHVAKJPHHB-UHFFFAOYSA-M", "inchi": "InChI=1/C35H33N2O2.BrH/c1-4-25(21-34-36(5-2)30-23-28(17-19-32(30)38-34)26-13-9-7-10-14-26)22-35-37(6-3)31-24-29(18-20-33(31)39-35)27-15-11-8-12-16-27;/h7-24H,4-6H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].O1C=2C=CC(=CC2N(C1=CC(=CC=3OC4=CC=C(C=C4[N+]3CC)C=5C=CC=CC5)CC)CC)C=6C=CC=CC6"}, {"compound_id": 3236421, "pref_name": "BENZENE, (2,2-DICHLORO-1-METHYLCYCLOPROPYL)-", "inchikey": "NXYPRVQXSWVEOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Cl2/c1-9(7-10(9,11)12)8-5-3-2-4-6-8/h2-6H,7H2,1H3", "smiles": "CC1(CC1(Cl)Cl)c2ccccc2"}, {"compound_id": 3429198, "pref_name": "BUTANEDIONE", "inchikey": "QSJXEFYPDANLFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3", "smiles": "CC(=O)C(=O)C"}, {"compound_id": 3217185, "pref_name": "5,5,12,12-TETRABUTYL-8-METHYLENE-7,10-DIOXO-6,11-DIOXA-5,12-DISTANNAHEXADECANE", "inchikey": "HCYQUDAPBSFLSL-UHFFFAOYSA-L", "inchi": "InChI=1/C5H6O4.6C4H9.2Sn/c1-3(5(8)9)2-4(6)7;6*1-3-4-2;;/h1-2H2,(H,6,7)(H,8,9);6*1,3-4H2,2H3;;/q;;;;;;;2*+1/p-2/rC29H58O4Sn2/c1-8-14-20-34(21-15-9-2,22-16-10-3)32-28(30)26-27(7)29(31)33-35(23-17-11-4,24-18-12-5)25-19-13-6/h7-26H2,1-6H3", "smiles": "O=C(O[Sn](CCCC)(CCCC)CCCC)C(=C)CC(=O)O[Sn](CCCC)(CCCC)CCCC"}, {"compound_id": 3244132, "pref_name": "2-METHYL-3-{2-[(2-METHYLPROP-2-EN-1-YL)OXY]ETHOXY}PROP-1-ENE", "inchikey": "XTGIWPVOMMMMJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-9(2)7-11-5-6-12-8-10(3)4/h1,3,5-8H2,2,4H3", "smiles": "CC(=C)COCCOCC(=C)C"}, {"compound_id": 3205175, "pref_name": "1(3H)-ISOBENZOFURANONE, 4,5,6,7-TETRABROMO-3,3-BIS(4-HYDROXYPHENYL)-", "inchikey": "GNJLVMKERYSIAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10Br4O4/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10/h1-8,25-26H", "smiles": "Oc1ccc(cc1)C1(OC(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1ccc(O)cc1"}, {"compound_id": 3251886, "pref_name": "CALCIUM DIPROPIONATE", "inchikey": "BCZXFFBUYPCTSJ-UHFFFAOYSA-L", "inchi": "InChI=1/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2", "smiles": "[Ca+2].CCC(=O)[O-].CCC(=O)[O-]"}, {"compound_id": 3449237, "pref_name": "3-METHYL-2-PENTYLQUINOLIN-4-YL ACETATE", "inchikey": "GCZWBVGBMVXTRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO2/c1-4-5-6-10-15-12(2)17(20-13(3)19)14-9-7-8-11-16(14)18-15/h7-9,11H,4-6,10H2,1-3H3", "smiles": "CCCCCc1nc2ccccc2c(OC(=O)C)c1C"}, {"compound_id": 3207717, "pref_name": "3H-1,2,4-TRIAZOL-3-ONE, 1,2-DIHYDRO-", "inchikey": "LZTSCEYDCZBRCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)", "smiles": "Oc1nnc[nH]1"}, {"compound_id": 3232413, "pref_name": "2-METHYLPROPYL 2-HYDROXY-2-METHYLBUT-3-ENOATE", "inchikey": "CSBPGCNNCFKIHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-5-9(4,11)8(10)12-6-7(2)3/h5,7,11H,1,6H2,2-4H3/t9-/m0/s1", "smiles": "CC(C)COC(=O)C(C)(O)C=C"}, {"compound_id": 3245632, "pref_name": "BENZENESULFONIC ACID, PENTADECYL-, SODIUM SALT", "inchikey": "QQBZFCFCMKHPPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19-21(20)25(22,23)24/h15-16,18-19H,2-14,17H2,1H3,(H,22,23,24)", "smiles": "[Na+].CCCCCCCCCCCCCCCc1ccccc1[S]([O-])(=O)=O;[K+].CCCCCCCCCCCCCCCc1ccccc1[S]([O-])(=O)=O"}, {"compound_id": 3239433, "pref_name": "4-(DICHLOROMETHYLSILYL)BUTYRONITRILE", "inchikey": "UIFBMBZYGZSWQE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9Cl2NSi/c1-9(6,7)5-3-2-4-8/h2-3,5H2,1H3", "smiles": "N#CCCC[Si](Cl)(Cl)C"}, {"compound_id": 2321887, "pref_name": "SPARTEINE", "inchikey": "SLRCCWJSBJZJBV-TUVASFSCSA-N", "inchi": "InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m1/s1", "smiles": "C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1"}, {"compound_id": 2130166, "pref_name": "AZD6280", "inchikey": "NVWCZRPXYVDQEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O3/c1-4-10-22-20(25)19-17(21)14-7-5-6-13(18(14)23-24-19)15-11-12(26-2)8-9-16(15)27-3/h5-9,11H,4,10H2,1-3H3,(H2,21,23)(H,22,25)", "smiles": "CCCNC(=O)c1nnc2c(-c3cc(OC)ccc3OC)cccc2c1N"}, {"compound_id": 3438668, "pref_name": "4,4,6-TRIMETHYL-1-((TETRAHYDROFURAN-2-YL)METHYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "BININYBVTDVHBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2OS/c1-9-7-12(2,3)13-11(16)14(9)8-10-5-4-6-15-10/h7,10H,4-6,8H2,1-3H3,(H,13,16)", "smiles": "CC1=CC(C)(C)NC(=S)N1CC2CCCO2"}, {"compound_id": 3444991, "pref_name": "N-(4-(2-(2-HYDROXYPHENYL)-9-OXO-[1,2,4]TRIAZOLO[5,1-B]QUINAZOLIN-3(9H)-YL)PHENYLSULFONYL)ACETAMIDE", "inchikey": "YQSKUMTXEGRAKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N5O5S/c1-14(29)26-34(32,33)16-12-10-15(11-13-16)27-21(18-7-3-5-9-20(18)30)25-28-22(31)17-6-2-4-8-19(17)24-23(27)28/h2-13,30H,1H3,(H,26,29)", "smiles": "CC(=O)NS(=O)(=O)c1ccc(cc1)N2C3=Nc4ccccc4C(=O)N3N=C2c5ccccc5O"}, {"compound_id": 3449711, "pref_name": "METHYL 2-((1-(2,4-DICHLORO-5-(PHENYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL(METHOXY)CARBAMATE", "inchikey": "RBPWMGRVGCHFQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23Cl2N5O6S/c1-16-28-31(24(33)30(16)15-17-9-7-8-12-22(17)32(38-3)25(34)37-2)23-14-21(19(26)13-20(23)27)29-39(35,36)18-10-5-4-6-11-18/h4-14,29H,15H2,1-3H3", "smiles": "CON(C(=O)OC)c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)c4ccccc4)c(Cl)cc3Cl)C"}, {"compound_id": 3211268, "pref_name": "3,5-BIS(TRIFLUOROMETHYL)BENZOIC ACID", "inchikey": "HVFQJWGYVXKLTE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)", "smiles": "O=C(O)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3441377, "pref_name": "CIS-RAC-3-(ISOPENTYLOXY)-4-(2-(ISOPENTYLOXY)ETHYL)CYCLOPENT-1-ENE", "inchikey": "PPLNWBHDMUPHHF-IRXDYDNUSA-N", "inchi": "InChI=1S/C17H32O2/c1-14(2)8-11-18-12-10-16-6-5-7-17(16)19-13-9-15(3)4/h5,7,14-17H,6,8-13H2,1-4H3/t16-,17-/m0/s1", "smiles": "CC(C)CCOCC[C@@H]1CC=C[C@@H]1OCCC(C)C"}, {"compound_id": 3205851, "pref_name": "SERIEL", "inchikey": "RUJBDQSFYCKFAA-HNNXBMFYSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3/t15-/m0/s1", "smiles": "CC[C@H]1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21"}, {"compound_id": 3247544, "pref_name": "3-PENTEN-1-OL, 3-METHYL-", "inchikey": "SZPKMIRLEAFMBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-3-6(2)4-5-7/h3,7H,4-5H2,1-2H3/b6-3+", "smiles": "C/C=C(C)/CCO"}, {"compound_id": 3432003, "pref_name": "SID14740112 ", "inchikey": "HLVKHXITUYLIIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO/c1-9-2-4-10(5-3-9)14-16-12-8-11(15)6-7-13(12)17-14/h2-8H,1H3", "smiles": "Cc1ccc(cc1)c2oc3ccc(Cl)cc3n2"}, {"compound_id": 3232746, "pref_name": "3-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL](2-PHENOXYETHYL)AMINO]PROPIONONITRILE", "inchikey": "YQXRNIHTMJZVMU-UHFFFAOYSA-N", "inchi": "InChI=1/C23H19Cl2N5O3/c24-21-15-19(30(31)32)16-22(25)23(21)28-27-17-7-9-18(10-8-17)29(12-4-11-26)13-14-33-20-5-2-1-3-6-20/h1-3,5-10,15-16H,4,12-14H2", "smiles": "N#CCCN(C1=CC=C(N=NC2=C(Cl)C=C(C=C2Cl)[N+](=O)[O-])C=C1)CCOC=3C=CC=CC3"}, {"compound_id": 3448658, "pref_name": "1-METHOXY(PHENYL)THIOPHOSPHORYL-4-(2,3,4,6-TETRA-O-ACETYL-BETA-D-GALACTOPYRANOSYL)THIOSEMICARBAZIDE", "inchikey": "IQLLVDRDYLWOPI-MQUFJNKCSA-N", "inchi": "InChI=1S/C22H30N3O10PS2/c1-12(26)31-11-17-18(32-13(2)27)19(33-14(3)28)20(34-15(4)29)21(35-17)23-22(37)24-25-36(38,30-5)16-9-7-6-8-10-16/h6-10,17-21H,11H2,1-5H3,(H,25,38)(H2,23,24,37)/t17-,18+,19+,20-,21-,36?/m1/s1", "smiles": "COP(=S)(NNC(=S)N[C@@H]1O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)c2ccccc2"}, {"compound_id": 3200986, "pref_name": "4-AMINO-4'-HYDROXY-3-METHYLDIPHENYLAMINE", "inchikey": "JGXPJGJSAMZYBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O/c1-9-8-11(4-7-13(9)14)15-10-2-5-12(16)6-3-10/h2-8,15-16H,14H2,1H3", "smiles": "Cc1cc(Nc2ccc(O)cc2)ccc1N"}, {"compound_id": 3237444, "pref_name": "PHENOL, 4,4'-[1,3-PHENYLENEBIS(1-METHYLETHYLIDENE)]BIS-", "inchikey": "PVFQHGDIOXNKIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26O2/c1-23(2,17-8-12-21(25)13-9-17)19-6-5-7-20(16-19)24(3,4)18-10-14-22(26)15-11-18/h5-16,25-26H,1-4H3", "smiles": "CC(C)(c1ccc(O)cc1)c1cccc(c1)C(C)(C)c1ccc(O)cc1"}, {"compound_id": 3209226, "pref_name": "N-HYDROXY-N,N-DIMETHYLAMINE HYDROCHLORIDE", "inchikey": "HWWVAHCWJLGKLW-UHFFFAOYSA-N", "inchi": "InChI=1/C2H7NO.ClH/c1-3(2)4;/h4H,1-2H3;1H", "smiles": "Cl.ON(C)C"}, {"compound_id": 3430572, "pref_name": "3-(5-PHENYL-[1,3,4]THIADIAZOL-2-YL)-2-(2-P-TOLYL-VINYL)-3H-QUINAZOLIN-4-ONE ", "inchikey": "DJBNRJBKOUZQQZ-FOCLMDBBSA-N", "inchi": "InChI=1S/C25H18N4OS/c1-17-11-13-18(14-12-17)15-16-22-26-21-10-6-5-9-20(21)24(30)29(22)25-28-27-23(31-25)19-7-3-2-4-8-19/h2-16H,1H3/b16-15+", "smiles": "Cc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4nnc(s4)c5ccccc5)cc1"}, {"compound_id": 3248278, "pref_name": "1-DOCOSANONE, 1-[2,3,4(OR 3,4,5)-TRIHYDROXYPHENYL]-", "inchikey": "JTAVJLZEIMQXIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)24-22-23-26(30)28(32)27(24)31/h22-23,30-32H,2-21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)c1ccc(O)c(O)c1O"}, {"compound_id": 3232147, "pref_name": "2-HEPTADECYL-1H-IMIDAZOLE-4-CARBODITHIOIC ACID", "inchikey": "LSLHHVSRCDKRKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H38N2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-22-18-19(23-20)21(24)25/h18H,2-17H2,1H3,(H,22,23)(H,24,25)", "smiles": "CCCCCCCCCCCCCCCCCc1ncc([nH]1)C(=S)S"}, {"compound_id": 3214020, "pref_name": "P-NITRO-N-BENZYLANILINE", "inchikey": "QBSRKOBMKFOHOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O2/c16-15(17)13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-9,14H,10H2", "smiles": "[O-][N+](=O)c1ccc(NCc2ccccc2)cc1"}, {"compound_id": 3207184, "pref_name": "3-(2,5-DIMETHYLPHENYL)-4-HYDROXY-8-METHOXY-1-AZASPIRO[4.5]DEC-3-EN-2-ONE", "inchikey": "IDJJHEIUIYGFDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)", "smiles": "COC1CCC2(CC1)NC(=O)C(=C2O)c1cc(C)ccc1C"}, {"compound_id": 3431881, "pref_name": "TRANS-N-(4-(4-AMINO-1-(4-(4-ISOPROPYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "PAFOOYBINUNMGT-YHBQERECSA-N", "inchi": "InChI=1S/C31H36ClN9O/c1-19(2)39-14-16-40(17-15-39)22-10-12-23(13-11-22)41-30-26(29(33)34-18-35-30)27(38-41)20-6-8-21(9-7-20)36-31-37-25-5-3-4-24(32)28(25)42-31/h3-9,18-19,22-23H,10-17H2,1-2H3,(H,36,37)(H2,33,34,35)/t22-,23-", "smiles": "CC(C)N1CCN(CC1)[C@@H]2CC[C@H](CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)cc4)c7c(N)ncnc37"}, {"compound_id": 3457936, "pref_name": "(25R)-26-O-BETA-D-GLUCOPYRANOSYL-5BETA-FUROSTAN-3BETA,22ALPHA,26-TRIOL3-O-[BETA-D-GLUCOPYRANOSYL-(1->2)-O-BETA-D-GALACTOPYRANOSIDE]", "inchikey": "SORUXVRKWOHYEO-FMIFPQGKSA-N", "inchi": "InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32-,33+,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1", "smiles": "C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O"}, {"compound_id": 3257124, "pref_name": "5-HYDROXY-4-(GLUTATHION-S-YL)-DICLOFENAC", "inchikey": "WKRGHIVLZXCMFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26Cl2N4O9S/c25-12-2-1-3-13(26)22(12)30-15-8-18(17(31)6-11(15)7-20(33)34)40-10-16(23(37)28-9-21(35)36)29-19(32)5-4-14(27)24(38)39/h1-3,6,8,14,16,30-31H,4-5,7,9-10,27H2,(H,28,37)(H,29,32)(H,33,34)(H,35,36)(H,38,39)", "smiles": "NC(CCC(=O)NC(CSc1cc(Nc2c(Cl)cccc2Cl)c(CC(O)=O)cc1O)C(=O)NCC(O)=O)C(O)=O"}, {"compound_id": 3208649, "pref_name": "BETA-HYDROXYASPARAGINE", "inchikey": "VQTLPSCRBFYDNX-LWMBPPNESA-N", "inchi": "InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1", "smiles": "NC(=O)[C@@H](O)[C@H](N)C(=O)O"}, {"compound_id": 3450032, "pref_name": "1-(2,4-DIHYDROXYTHIOBENZOYL)-2-CHLOROBENZIMIDAZOLE", "inchikey": "FSKQPVKLQFOGLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClN2O2S/c15-14-16-10-3-1-2-4-11(10)17(14)13(20)9-6-5-8(18)7-12(9)19/h1-7,18-19H", "smiles": "Oc1ccc(C(=S)n2c(Cl)nc3ccccc23)c(O)c1"}, {"compound_id": 3256619, "pref_name": "2-METHYLHEXADECYL METHACRYLATE", "inchikey": "MPKXOGMEJQQAAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(4)18-23-21(22)19(2)3/h20H,2,5-18H2,1,3-4H3", "smiles": "O=C(OCC(C)CCCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3224355, "pref_name": "DODECANOYL CHLORIDE", "inchikey": "NQGIJDNPUZEBRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23ClO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3", "smiles": "CCCCCCCCCCCC(Cl)=O"}, {"compound_id": 3215649, "pref_name": "BENOXACOR", "inchikey": "PFJJMJDEVDLPNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3", "smiles": "CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl"}, {"compound_id": 3428116, "pref_name": "2-[4-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PROPYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO)-BUTOXY]-6-HYDROXY-BENZOIC ACID METHYL ESTER ", "inchikey": "JLBORDITBUFFMT-BPARTEKVSA-N", "inchi": "InChI=1S/C32H41N3O12/c1-19(28(39)40)18-35(27(38)29(41)42)21-13-11-20(12-14-21)17-22(34-31(44)47-32(2,3)4)26(37)33-15-6-7-16-46-24-10-8-9-23(36)25(24)30(43)45-5/h8-14,19,22,36H,6-7,15-18H2,1-5H3,(H,33,37)(H,34,44)(H,39,40)(H,41,42)/t19?,22-/m0/s1", "smiles": "COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(CC(C)C(=O)O)C(=O)C(=O)O)NC(=O)OC(C)(C)C"}, {"compound_id": 3459671, "pref_name": "(E)-3-(5-(3-CHLOROBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "FWEYONIRIVERPZ-KEBDBYFISA-N", "inchi": "InChI=1S/C18H10ClN3O3/c19-13-6-3-4-11(8-13)10-20-18-22-21-16(25-18)14-9-12-5-1-2-7-15(12)24-17(14)23/h1-10H/b20-10+", "smiles": "Clc1cccc(\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O)c1"}, {"compound_id": 3454027, "pref_name": "3-(1-HYDROXYETHYLIDENE)-5-(2-(4-METHOXYPHENYL)-2-OXOETHYL)PYRROLIDINE-2,4-DIONE", "inchikey": "ZPKNQVASTCLEHY-JYRVWZFOSA-N", "inchi": "InChI=1S/C15H15NO5/c1-8(17)13-14(19)11(16-15(13)20)7-12(18)9-3-5-10(21-2)6-4-9/h3-6,11,17H,7H2,1-2H3,(H,16,20)/b13-8-", "smiles": "COc1ccc(cc1)C(=O)CC2NC(=O)\\C(=C(\\C)/O)\\C2=O"}, {"compound_id": 3247219, "pref_name": "PYRROLIDINE-1-BUTYRIC ACID", "inchikey": "NYSUFKYXLDNHQN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO2/c10-8(11)4-3-7-9-5-1-2-6-9/h1-7H2,(H,10,11)", "smiles": "O=C(O)CCCN1CCCC1"}, {"compound_id": 3237212, "pref_name": "2-PHENYLETHANOL", "inchikey": "WRMNZCZEMHIOCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2", "smiles": "OCCc1ccccc1"}, {"compound_id": 3440995, "pref_name": "(5Z)-3(4-BROMOBENZYL)-5-(2,4,6-TRIMETHOXYBENZYLIDENE)-5HFURAN-2-ONE", "inchikey": "VDXRSHGRWWIPPC-LICLKQGHSA-N", "inchi": "InChI=1S/C21H19BrO5/c1-24-16-11-19(25-2)18(20(12-16)26-3)10-17-9-14(21(23)27-17)8-13-4-6-15(22)7-5-13/h4-7,9-12H,8H2,1-3H3/b17-10+", "smiles": "COc1cc(OC)c(\\C=C/2\\OC(=O)C(=C2)Cc3ccc(Br)cc3)c(OC)c1"}, {"compound_id": 3433118, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-1-(4-HYDROXYPHENYL)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "VQAAQUXSTOSDML-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27FN4O3S/c1-15-8-11-19(14-21(15)26)30(25(33)23-16(2)28-29-34-23)22(17-9-12-20(31)13-10-17)24(32)27-18-6-4-3-5-7-18/h8-14,18,22,31H,3-7H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccc(O)cc3)C(=O)c4snnc4C"}, {"compound_id": 3195497, "pref_name": "ISOPROPYL 2-PROPOXYETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATE", "inchikey": "BJZLZKZOTKFYIS-UHFFFAOYSA-N", "inchi": "InChI=1/C23H30N2O7/c1-6-10-30-11-12-31-22(26)19-15(4)24-16(5)20(23(27)32-14(2)3)21(19)17-8-7-9-18(13-17)25(28)29/h7-9,13-14,21,24H,6,10-12H2,1-5H3", "smiles": "O=C(OCCOCCC)C1=C(NC(=C(C(=O)OC(C)C)C1C=2C=CC=C(C2)[N+](=O)[O-])C)C"}, {"compound_id": 3195134, "pref_name": "CYENOPYRAFEN", "inchikey": "APJLTUBHYCOZJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3", "smiles": "Cc1nn(C)c(C(OC(=O)C(C)(C)C)=C(C#N)c2ccc(cc2)C(C)(C)C)c1C"}, {"compound_id": 3195248, "pref_name": "CITRIC ACID, OCTADECYL ESTER", "inchikey": "REVZBRXEBPWDRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(27)20-24(30,23(28)29)19-21(25)26/h30H,2-20H2,1H3,(H,25,26)(H,28,29)/p-2", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC([O-])=O)C([O-])=O"}, {"compound_id": 3243324, "pref_name": "PROPANESULPHONYL CHLORIDE", "inchikey": "KPBSJEBFALFJTO-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7ClO2S/c1-2-3-7(4,5)6/h2-3H2,1H3", "smiles": "O=S(=O)(Cl)CCC"}, {"compound_id": 3449259, "pref_name": "N-(4-CHLOROBENZYL)-N-(4-(DIFLUOROMETHYL)-6-METHYL-1,3,5-TRIAZIN-2-YL)FORMAMIDE", "inchikey": "ZKCIRTFOYCOMQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClF2N4O/c1-8-17-12(11(15)16)19-13(18-8)20(7-21)6-9-2-4-10(14)5-3-9/h2-5,7,11H,6H2,1H3", "smiles": "Cc1nc(nc(n1)N(Cc2ccc(Cl)cc2)C=O)C(F)F"}, {"compound_id": 3238724, "pref_name": "1,4-DIOXASPIRO(4.11)HEXADECANE", "inchikey": "BMFLFTKDKRUVMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-2-4-6-8-10-14(15-12-13-16-14)11-9-7-5-3-1/h1-13H2", "smiles": "C1COC2(CCCCCCCCCCC2)O1"}, {"compound_id": 2127315, "pref_name": "MEFLOQUINE", "inchikey": "XEEQGYMUWCZPDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2", "smiles": "OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1"}, {"compound_id": 3248344, "pref_name": "(R)-12-HYDROXYOLEYL (R)-12-HYDROXYOLEATE", "inchikey": "OGLXDMGSSDJNEC-TXJXGNCTSA-N", "inchi": "InChI=1/C36H68O4/c1-3-5-7-22-28-34(37)30-24-18-14-10-9-13-17-21-27-33-40-36(39)32-26-20-16-12-11-15-19-25-31-35(38)29-23-8-6-4-2/h18-19,24-25,34-35,37-38H,3-17,20-23,26-33H2,1-2H3", "smiles": "O=C(OCCCCCCCCC=CCC(O)CCCCCC)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3449854, "pref_name": "(+)-(R)-1-(2-ACETYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "LDGAUKBWRBJHRG-GFCCVEGCSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-12(14-8-4-3-5-9-14)18-17(21)19-16-11-7-6-10-15(16)13(2)20/h3-12H,1-2H3,(H2,18,19,21)/t12-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccccc1C(=O)C)c2ccccc2"}, {"compound_id": 2321325, "pref_name": "BENZPHETAMINE", "inchikey": "YXKTVDFXDRQTKV-HNNXBMFYSA-N", "inchi": "InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1", "smiles": "C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1"}, {"compound_id": 3460934, "pref_name": "6-(CHLOROMETHYL)-2-((4-(2-FLUOROPHENYL)PIPERAZIN-1-YL)METHYL)-3-HYDROXY-4H-PYRAN-4-ONE ", "inchikey": "LBLBTFGKNOSXQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClFN2O3/c18-10-12-9-15(22)17(23)16(24-12)11-20-5-7-21(8-6-20)14-4-2-1-3-13(14)19/h1-4,9,23H,5-8,10-11H2", "smiles": "OC1=C(CN2CCN(CC2)c3ccccc3F)OC(=CC1=O)CCl"}, {"compound_id": 3437586, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-((R)-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "DXHLGWYQWDVEAA-CDUMDVBJSA-N", "inchi": "InChI=1S/C20H23N5O4/c26-8-14-16(27)17(28)20(29-14)25-10-23-15-18(21-9-22-19(15)25)24-13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,9-10,13-14,16-17,20,26-28H,3,5,7-8H2,(H,21,22,24)/t13-,14-,16-,17-,20-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@@H]4CCCc5ccccc45)ncnc23"}, {"compound_id": 3227440, "pref_name": "2-METHYL-6-VINYLBICYCLO[2.2.1]HEPT-2-ENE", "inchikey": "DXXZSRMJEPCEFS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14/c1-3-9-5-8-4-7(2)10(9)6-8/h3-4,8-10H,1,5-6H2,2H3", "smiles": "C=CC1CC2C=C(C)C1C2"}, {"compound_id": 3249346, "pref_name": "CYCLOOCTYL METHYL CARBONATE", "inchikey": "MCNKZOMTVSVVSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c1-12-10(11)13-9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3", "smiles": "COC(=O)OC1CCCCCCC1"}, {"compound_id": 3454541, "pref_name": "(S)-METHYL 2-(6-(2-CHLORO-6-FLUORO-4-(TRIFLUOROMETHYL)PHENOXY)-1H-BENZO[D][1,2,3]TRIAZOL-1-YL)PROPANOATE", "inchikey": "BPJLCCHDWWLUIH-QMMMGPOBSA-N", "inchi": "InChI=1S/C17H12ClF4N3O3/c1-8(16(26)27-2)25-14-7-10(3-4-13(14)23-24-25)28-15-11(18)5-9(6-12(15)19)17(20,21)22/h3-8H,1-2H3/t8-/m0/s1", "smiles": "COC(=O)[C@H](C)n1nnc2ccc(Oc3c(F)cc(cc3Cl)C(F)(F)F)cc12"}, {"compound_id": 3234670, "pref_name": "LUPROSTIOL", "inchikey": "KFUDFIMHDRJVLV-OZCLATTGSA-N", "inchi": "InChI=1S/C21H29ClO6S/c22-14-6-5-7-16(10-14)28-12-15(23)13-29-21-17(18(24)11-19(21)25)8-3-1-2-4-9-20(26)27/h1,3,5-7,10,15,17-19,21,23-25H,2,4,8-9,11-13H2,(H,26,27)/b3-1-/t15-,17-,18-,19+,21+/m1/s1", "smiles": "O[C@H](COc1cccc(Cl)c1)CS[C@@H]2[C@@H](O)C[C@@H](O)[C@H]2CC=C/CCCC(O)=O"}, {"compound_id": 3256455, "pref_name": "ISOPENTYLBENZENE", "inchikey": "XNXIYYFOYIUJIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(C)CCc1ccccc1"}, {"compound_id": 2124158, "pref_name": "HETACILLIN", "inchikey": "DXVUYOAEDJXBPY-NFFDBFGFSA-N", "inchi": "InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O"}, {"compound_id": 3427400, "pref_name": "N-(3,5-DICHLOROPYRIDIN-4-YL)-2-ETHYL-7-METHOXYBENZOFURAN-4-CARBOXAMIDE ", "inchikey": "VQTBBBGKBIKAAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N2O3/c1-3-9-6-11-10(4-5-14(23-2)16(11)24-9)17(22)21-15-12(18)7-20-8-13(15)19/h4-8H,3H2,1-2H3,(H,20,21,22)", "smiles": "CCc1oc2c(OC)ccc(C(=O)Nc3c(Cl)cncc3Cl)c2c1"}, {"compound_id": 3229588, "pref_name": "4-HYDROXY-3-(HYDROXYMETHYL)-9,10-DIOXO-9,10-DIHYDROANTHRACEN-2-YL 6-O-PENTOPYRANOSYLHEXOPYRANOSIDE", "inchikey": "NVKNRXOMCYTFJF-WFLOGZPDSA-N", "inchi": "InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25+,26-/m1/s1", "smiles": "C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O"}, {"compound_id": 3438047, "pref_name": "6-OXO-2-(PENTYLTHIO)-4-O-TOLYL-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "CPCJTMKVKJLFQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3OS/c1-3-4-7-10-22-17-19-15(14(11-18)16(21)20-17)13-9-6-5-8-12(13)2/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,19,20,21)", "smiles": "CCCCCSC1=NC(=C(C#N)C(=O)N1)c2ccccc2C"}, {"compound_id": 3433212, "pref_name": "O,O-DIMETHYL ALPHA-(2,3-DICHLOROPHENOXYACETOXY)-3-NITROBENZYLPHOSPHONATE", "inchikey": "YTDRYJUOPMPXAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2NO8P/c1-25-29(24,26-2)17(11-5-3-6-12(9-11)20(22)23)28-15(21)10-27-14-8-4-7-13(18)16(14)19/h3-9,17H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(Cl)c1Cl)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3437272, "pref_name": "3-(5-CHLORO-2-OXOINDOLIN-3-YLIDENEAMINO)-2-(2-CHLOROPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "HLPSOFZQMFMQCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl2N3O2S/c18-9-5-6-13-11(7-9)15(16(24)20-13)21-22-14(23)8-25-17(22)10-3-1-2-4-12(10)19/h1-7,17H,8H2,(H,20,21,24)", "smiles": "Clc1ccc2NC(=O)\\C(=N/N3C(SCC3=O)c4ccccc4Cl)\\c2c1"}, {"compound_id": 3247692, "pref_name": "PENTACOSANOIC ACID", "inchikey": "MWMPEAHGUXCSMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3429245, "pref_name": "(S)-2-((S)-2-ACETYLAMINO-3-PHENYL-PROPIONYLAMINO)-3-[4-(1,1,3-TRIOXO-2,3-DIHYDRO-1H-1LAMBDA*6*-ISOTHIAZOL-5-YL)-PHENYL]-PROPIONAMIDE", "inchikey": "XUAXNXXWECYWCL-OALUTQOASA-N", "inchi": "InChI=1S/C23H24N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,13,18-19H,11-12H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-/m0/s1", "smiles": "CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)C3=CC(=O)NS3(=O)=O)C(=O)N"}, {"compound_id": 3200154, "pref_name": "2-(HYDROXYMETHYLAMINO)ETHANOL", "inchikey": "KNYGFYTZAQKWSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9NO2/c1-4(6)2-3-5/h5-6H,2-3H2,1H3", "smiles": "ON(C)CCO"}, {"compound_id": 3238175, "pref_name": "SODIUM 3-[[3-[(3-AMINO-4-NITROPHENYL)AZO]-2,4-DIHYDROXYPHENYL]AZO]-4-METHOXYBENZENESULPHONATE", "inchikey": "RRIXZCUININRSR-UHFFFAOYSA-M", "inchi": "InChI=1/C19H16N6O8S.Na/c1-33-17-7-3-11(34(30,31)32)9-14(17)23-22-13-4-6-16(26)18(19(13)27)24-21-10-2-5-15(25(28)29)12(20)8-10;/h2-9,26-27H,20H2,1H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=CC=C(N=NC3=CC(=CC=C3OC)S(=O)(=O)[O-])C2O)C=C1N"}, {"compound_id": 3195594, "pref_name": "TERBUTYLAZINE", "inchikey": "FZXISNSWEXTPMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)", "smiles": "c1(nc(nc(n1)Cl)NCC)NC(C)(C)C"}, {"compound_id": 2127588, "pref_name": "OGLEMILAST", "inchikey": "OKFDRAHPFKMAJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28)", "smiles": "CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1"}, {"compound_id": 3257465, "pref_name": "DI-C4-5 ALKYL SULFOSUCCINATE", "inchikey": "OFJRVBBVXAJMNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O7S/c1-3-5-7-9-20-13(15)11(21(16,17)18)10-12(14)19-8-6-4-2/h11H,3-10H2,1-2H3,(H,16,17,18)", "smiles": "O=C(CC(C(OCCCCC)=O)([H])S(O)(=O)=O)OCCCC"}, {"compound_id": 2322406, "pref_name": "DERENOFYLLINE", "inchikey": "RBZNJGHIKXAKQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)", "smiles": "OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1"}, {"compound_id": 3238345, "pref_name": "SODIUM 4-[(4-BUTYLPHENYL)AZO]-3-HYDROXY-2-NAPHTHOATE", "inchikey": "ARVUFEWGKOWABB-UHFFFAOYSA-M", "inchi": "InChI=1/C21H20N2O3.Na/c1-2-3-6-14-9-11-16(12-10-14)22-23-19-17-8-5-4-7-15(17)13-18(20(19)24)21(25)26;/h4-5,7-13,24H,2-3,6H2,1H3,(H,25,26);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C1=CC=2C=CC=CC2C(N=NC3=CC=C(C=C3)CCCC)=C1O"}, {"compound_id": 2125411, "pref_name": "TEMOZOLOMIDE", "inchikey": "BPEGJWRSRHCHSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)", "smiles": "Cn1nnc2c(C(N)=O)ncn2c1=O"}, {"compound_id": 3455181, "pref_name": "(2,2-DICHLORO-3,3-DIMETHYLCYCLOPROPYL)METHANOL", "inchikey": "HYOFFFZOXWCQII-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10Cl2O/c1-5(2)4(3-9)6(5,7)8/h4,9H,3H2,1-2H3", "smiles": "CC1(C)C(CO)C1(Cl)Cl"}, {"compound_id": 3438875, "pref_name": "8-METHYL-4-[(4-PHENYL-5-(THIEN-2-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO][1,2,4]TRIAZOLO[4,3-A]QUINOXALINE-1-AMINE", "inchikey": "BMWXEBUSJCQKGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N8S2/c1-13-9-10-15-16(12-13)30-19(26-27-21(30)23)20(24-15)32-22-28-25-18(17-8-5-11-31-17)29(22)14-6-3-2-4-7-14/h2-12H,1H3,(H2,23,27)", "smiles": "Cc1ccc2nc(Sc3nnc(c4cccs4)n3c5ccccc5)c6nnc(N)n6c2c1"}, {"compound_id": 3198515, "pref_name": "PIPERAZINEETHANOL", "inchikey": "DSSFSAGQNGRBOR-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H14N2O/c9-4-1-6-5-7-2-3-8-6/h6-9H,1-5H2/t6-/m0/s1", "smiles": "OCCC1CNCCN1"}, {"compound_id": 3200885, "pref_name": "1,4-BIS((3-METHYLBUTYL)AMINO)ANTHRAQUINONE", "inchikey": "SJTIMPRLGIEWAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O2/c1-15(2)11-13-25-19-9-10-20(26-14-12-16(3)4)22-21(19)23(27)17-7-5-6-8-18(17)24(22)28/h5-10,15-16,25-26H,11-14H2,1-4H3", "smiles": "CC(C)CCNc1c2C(=O)c3ccccc3C(=O)c2c(NCCC(C)C)cc1"}, {"compound_id": 3193655, "pref_name": "8-NITRO-4-PHENYLQUINOLINE", "inchikey": "NKDNDDSXVZUMQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O2/c18-17(19)14-8-4-7-13-12(9-10-16-15(13)14)11-5-2-1-3-6-11/h1-10H", "smiles": "[O-][N+](=O)c1cccc2c(ccnc12)c1ccccc1"}, {"compound_id": 3438302, "pref_name": "4-(5-(3,4,5-TRIMETHOXYPHENYL)-4H-[1,2,4]TRIAZOL-3-YLMETHOXY)-2H-CHROMEN-2-ONE", "inchikey": "YWHWPLXIOYPXID-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O6/c1-26-16-8-12(9-17(27-2)20(16)28-3)21-22-18(23-24-21)11-29-15-10-19(25)30-14-7-5-4-6-13(14)15/h4-10H,11H2,1-3H3,(H,22,23,24)", "smiles": "COc1cc(cc(OC)c1OC)c2nnc(COC3=CC(=O)Oc4ccccc34)[nH]2"}, {"compound_id": 3433657, "pref_name": "2-NITRO-N-(16-OXOOXACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "MEKWBYSWMSPJDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32N2O6S/c24-21-16-8-6-4-2-1-3-5-7-12-18(13-11-17-29-21)22-30(27,28)20-15-10-9-14-19(20)23(25)26/h9-10,14-15,18,22H,1-8,11-13,16-17H2", "smiles": "[O-][N+](=O)c1ccccc1S(=O)(=O)NC2CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3232582, "pref_name": "((PERFLUORODODECYL)METHYL)OXIRANE", "inchikey": "QAXVXGRPJJMLJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H5F25O/c16-4(17,1-3-2-41-3)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)40/h3H,1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1"}, {"compound_id": 3196372, "pref_name": "FLUCLOROLONE ACETONIDE", "inchikey": "NJNWEGFJCGYWQT-VSXGLTOVSA-N", "inchi": "InChI=1/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC5OC(OC5(C(=O)CO)C4(C)CC(Cl)C32Cl)(C)C)C"}, {"compound_id": 3248301, "pref_name": "P-NITROPHENYL 5-OXO-L-PROLINATE", "inchikey": "LULJKDDAVJXNFS-VIFPVBQESA-N", "inchi": "InChI=1S/C11H10N2O5/c14-10-6-5-9(12-10)11(15)18-8-3-1-7(2-4-8)13(16)17/h1-4,9H,5-6H2,(H,12,14)/t9-/m0/s1", "smiles": "[O-][N+](=O)c1ccc(OC(=O)[C@@H]2CCC(=O)N2)cc1"}, {"compound_id": 3451885, "pref_name": "HEXYLOXYMETHYL-3-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "BABPEQUGBDVOGC-KMZJGFRYSA-N", "inchi": "InChI=1S/C13H20N2O2.ClH/c1-2-3-4-5-9-17-12-15-8-6-7-13(11-15)10-14-16;/h6-8,10-11H,2-5,9,12H2,1H3;1H/b14-10+;", "smiles": "[Cl-].CCCCCCOC[n+]1cccc(\\C=N\\O)c1"}, {"compound_id": 3443051, "pref_name": "N-(2-(4-CHLOROPHENYL)-4-OXOTHIAZOLIDIN-3-YL)-1-CYCLOPROPYL-6-FLUORO-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "VOWAOOHGTDCKKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H31ClFN5O4S/c1-44-24-10-8-22(9-11-24)37-12-14-38(15-13-37)29-17-28-25(16-27(29)35)31(42)26(18-39(28)23-6-7-23)32(43)36-40-30(41)19-45-33(40)20-2-4-21(34)5-3-20/h2-5,8-11,16-18,23,33H,6-7,12-15,19H2,1H3,(H,36,43)", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)NN5C(SCC5=O)c6ccc(Cl)cc6)C(=O)c4cc3F)C7CC7"}, {"compound_id": 3440272, "pref_name": "METALDEHYDE", "inchikey": "GKKDCARASOJPNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3", "smiles": "CC1OC(C)OC(C)OC(C)O1"}, {"compound_id": 3226889, "pref_name": "ISOPROPOXYMETHANOL", "inchikey": "ZFCUTFMDALQSSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2/c1-4(2)6-3-5/h4-5H,3H2,1-2H3", "smiles": "CC(C)OCO"}, {"compound_id": 3447555, "pref_name": "N-(3-BROMOPHENYL)-2-(2-CHLOROACETAMIDO)-3-(FURAN-2-YL)PROPANAMIDE", "inchikey": "CNLXCVXTVJMLOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14BrClN2O3/c16-10-3-1-4-11(7-10)18-15(21)13(19-14(20)9-17)8-12-5-2-6-22-12/h1-7,13H,8-9H2,(H,18,21)(H,19,20)", "smiles": "ClCC(=O)NC(Cc1occc1)C(=O)Nc2cccc(Br)c2"}, {"compound_id": 3216141, "pref_name": "ACETIC ACID, 2,2'-THIOBIS-, 1,1'-BIS(2-ETHYLHEXYL) ESTER", "inchikey": "KYWZILPIDASSGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O4S/c1-5-9-11-17(7-3)13-23-19(21)15-25-16-20(22)24-14-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)CSCC(=O)OCC(CC)CCCC"}, {"compound_id": 3454112, "pref_name": "N,N-DIETHYL-N'-TOSYLOCTANIMIDAMIDE", "inchikey": "QTWNZVOGEUQSIS-VXPUYCOJSA-N", "inchi": "InChI=1S/C19H32N2O2S/c1-5-8-9-10-11-12-19(21(6-2)7-3)20-24(22,23)18-15-13-17(4)14-16-18/h13-16H,5-12H2,1-4H3/b20-19-", "smiles": "CCCCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(CC)CC"}, {"compound_id": 3203589, "pref_name": "1,8-DIISOPROPYLNAPHTHALENE", "inchikey": "MXPFNCSRRZDGMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20/c1-11(2)14-9-5-7-13-8-6-10-15(12(3)4)16(13)14/h5-12H,1-4H3", "smiles": "CC(C)c1cccc2cccc(C(C)C)c12"}, {"compound_id": 3447176, "pref_name": "N-(4-BROMOBENZYL)-4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "KHGFQYKEJVWCOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10BrF3N4/c1-7-18-10(12(14,15)16)20-11(19-7)17-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,17,18,19,20)", "smiles": "Cc1nc(NCc2ccc(Br)cc2)nc(n1)C(F)(F)F"}, {"compound_id": 3249137, "pref_name": "7:1 FLUOROTELOMER ALCOHOL", "inchikey": "PJDOLCGOTSNFJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3F15O/c9-2(10,1-24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h24H,1H2", "smiles": "C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3236327, "pref_name": "[ADMADDA5]MC\u2010LR", "inchikey": "DDMJZWZMKZNCTP-RASTYGMGSA-N", "inchi": "InChI=1S/C50H74N10O13/c1-26(2)23-38-47(68)59-41(49(71)72)30(6)43(64)56-36(17-14-22-53-50(51)52)46(67)55-35(19-18-27(3)24-28(4)39(73-33(9)61)25-34-15-12-11-13-16-34)29(5)42(63)57-37(48(69)70)20-21-40(62)60(10)32(8)45(66)54-31(7)44(65)58-38/h11-13,15-16,18-19,24,26,28-31,35-39,41H,8,14,17,20-23,25H2,1-7,9-10H3,(H,54,66)(H,55,67)(H,56,64)(H,57,63)(H,58,65)(H,59,68)(H,69,70)(H,71,72)(H4,51,52,53)/b19-18+,27-24+/t28-,29-,30-,31+,35-,36-,37+,38-,39-,41+/m0/s1", "smiles": "C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C"}, {"compound_id": 3228800, "pref_name": "P-NITROPHENYL A-D-MANNOPYRANOSIDE", "inchikey": "IFBHRQDFSNCLOZ-GCHJQGSQSA-N", "inchi": "InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2", "smiles": "OC[C@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3217213, "pref_name": "ETHIPROLE", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3", "smiles": "CCS(=O)c1c(N)n(nc1C#N)-c1c(Cl)cc(cc1Cl)C(F)(F)F"}, {"compound_id": 3232473, "pref_name": "3-\u00ce\u00b1-HYDROXY-7-OXO-5-\u00ce\u00b2-CHOLAN-24-OIC ACID", "inchikey": "DXOCDBGWDZAYRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)", "smiles": "CC(CCC(O)=O)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1CC3=O"}, {"compound_id": 3235560, "pref_name": "3-NITROBENZOYL CHLORIDE", "inchikey": "NXTNASSYJUXJDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H", "smiles": "[O-][N+](=O)c1cccc(c1)C(=O)Cl"}, {"compound_id": 3211447, "pref_name": "2,3,4-TRIMETHOXYBENZYL ALCOHOL", "inchikey": "DGJVVEVPKPOLEV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O4/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3", "smiles": "OCC1=CC=C(OC)C(OC)=C1OC"}, {"compound_id": 3443250, "pref_name": "2-(3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)-N-PHENYLACETAMIDE", "inchikey": "RXUIWYDDLYMBIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O2/c1-12-17(22)20(15-10-6-5-9-14(15)18-12)11-16(21)19-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,21)", "smiles": "CC1=Nc2ccccc2N(CC(=O)Nc3ccccc3)C1=O"}, {"compound_id": 3246583, "pref_name": "SODIUM (R)-(4-HYDROXYPHENYL)[(3-METHOXY-1-METHYL-3-OXOPROP-1-ENYL)AMINO]ACETATE", "inchikey": "GOKJACUSSDJUBD-UTONKHPSSA-M", "inchi": "InChI=1/C13H15NO5.Na/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9;/h3-7,12,14-15H,1-2H3,(H,17,18);/q;+1/p-1", "smiles": "[Na+].Oc1ccc(cc1)[C@@H](NC(C)=CC(=O)OC)C([O-])=O"}, {"compound_id": 3242003, "pref_name": "7-METHYLINDAN-4-OL", "inchikey": "XHMLXYGITDAGDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-7-5-6-10(11)9-4-2-3-8(7)9/h5-6,11H,2-4H2,1H3", "smiles": "Cc1ccc(O)c2c1CCC2"}, {"compound_id": 3207711, "pref_name": "(R*,R*)-4-(ISOPROPYLTHIO)-ALPHA-(1-(OCTYLAMINO)ETHYL)BENZYL ALCOHOL", "inchikey": "BFCDFTHTSVTWOG-XLIONFOSSA-N", "inchi": "InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20+/m1/s1", "smiles": "CCCCCCCCN[C@H](C)[C@H](O)C1=CC=C(SC(C)C)C=C1"}, {"compound_id": 3242851, "pref_name": "2-ETHYL-2-METHYLPROPANE-1,3-DIOL", "inchikey": "VNAWKNVDKFZFSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2/c1-3-6(2,4-7)5-8/h7-8H,3-5H2,1-2H3", "smiles": "CCC(C)(CO)CO"}, {"compound_id": 3452848, "pref_name": "4-AMINO-N'-[4-BROMOPHENYL(PHENYL)METHYLIDENE]BUTANEHYDRAZIDE", "inchikey": "IPUKFUWZSASCOS-HEHNFIMWSA-N", "inchi": "InChI=1S/C17H18BrN3O/c18-15-10-8-14(9-11-15)17(13-5-2-1-3-6-13)21-20-16(22)7-4-12-19/h1-3,5-6,8-11H,4,7,12,19H2,(H,20,22)/b21-17+", "smiles": "NCCCC(=O)N\\N=C(/c1ccccc1)\\c2ccc(Br)cc2"}, {"compound_id": 3200866, "pref_name": "2-(AR-ETHYLPHENYL)BUTYRALDEHYDE.", "inchikey": 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"InChI=1S/C5H3F7O2/c1-14-2(13)3(6,4(7,8)9)5(10,11)12/h1H3", "smiles": "COC(=O)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3232519, "pref_name": "1,3-BIS(2,3-EPOXYPROPOXY)BUTANE", "inchikey": "JROOCDXTPKCUIO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O4/c1-8(12-5-10-7-14-10)2-3-11-4-9-6-13-9/h8-10H,2-7H2,1H3", "smiles": "O(CCC(OCC1OC1)C)CC2OC2"}, {"compound_id": 3198711, "pref_name": "ONDANSETRON 7-O-SULFATE", "inchikey": "ZUXDHGQACAQLQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O5S/c1-11-19-7-8-21(11)10-12-3-6-15-17(18(12)22)14-5-4-13(26-27(23,24)25)9-16(14)20(15)2/h4-5,7-9,12H,3,6,10H2,1-2H3,(H,23,24,25)", "smiles": "Cc1nccn1CC1CCc2c(c3ccc(cc3n2C)OS(=O)(=O)O)C1=O"}, {"compound_id": 3446373, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(2''-METHOXY)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "HUKGLBIOHJMAPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N2O/c1-31-25-19-11-10-18-24(25)30-27(21-14-6-3-7-15-21)28(30)22-16-8-9-17-23(22)29-26(28)20-12-4-2-5-13-20/h2-19,27H,1H3", "smiles": "COc1ccccc1N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3196886, "pref_name": "SAXITOXINOL", "inchikey": "NILHUXIFTLLDPJ-TXDDJGQJSA-N", "inchi": "InChI=1S/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t4-,5+,6-,10?/m0/s1", "smiles": "NC(=O)OC[C@@H]1N=C(N)N2CC[C@@H](O)C22NC(N)=N[C@@H]12"}, {"compound_id": 3224969, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-BUTYL-", "inchikey": "PJPLBHHDTUICNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h5-12H,2-4H2,1H3", "smiles": "CCCCc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3199066, "pref_name": "10-UNDECENAMIDE, N-(2-HYDROXYETHYL)-", "inchikey": "ISTASGAHDLTQRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-8-9-10-13(16)14-11-12-15/h2,15H,1,3-12H2,(H,14,16)", "smiles": "OCCNC(=O)CCCCCCCCC=C"}, {"compound_id": 3450717, "pref_name": "3-BENZO[1,3]DIOXOL-5-YL-5-(4-METHOXYPHENYL)-6-CARBETHOXY-2-CYCLOHEXEN-1-ONE", "inchikey": "FCNGMGUVBPEVNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22O6/c1-3-27-23(25)22-18(14-4-7-17(26-2)8-5-14)10-16(11-19(22)24)15-6-9-20-21(12-15)29-13-28-20/h4-9,11-12,18,22H,3,10,13H2,1-2H3", "smiles": "CCOC(=O)C1C(CC(=CC1=O)c2ccc3OCOc3c2)c4ccc(OC)cc4"}, {"compound_id": 3198902, "pref_name": "TETRASODIUM 7,7'-(CARBONYLDIIMINO)BIS[4-HYDROXY-3-[(2-METHYL-4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE]", "inchikey": "RLFHKVCTLYWSBM-UHFFFAOYSA-J", "inchi": "InChI=1/C35H28N6O15S4.4Na/c1-17-11-23(57(45,46)47)5-9-27(17)38-40-31-29(59(51,52)53)15-19-13-21(3-7-25(19)33(31)42)36-35(44)37-22-4-8-26-20(14-22)16-30(60(54,55)56)32(34(26)43)41-39-28-10-6-24(12-18(28)2)58(48,49)50;;;;/h3-16,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(C=C3C)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=C(C=C6C)S(=O)(=O)[O-])C5O)S(=O)(=O)[O-]"}, {"compound_id": 3245421, "pref_name": "METHYL SALICYLATE 2-ETHYLBUTYRATE", "inchikey": "QXNXIPALJCPMNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O4/c1-4-10(5-2)13(15)18-12-9-7-6-8-11(12)14(16)17-3/h6-10H,4-5H2,1-3H3", "smiles": "CCC(CC)C(=O)Oc1c(cccc1)C(=O)OC"}, {"compound_id": 3254643, "pref_name": "(1,1-DIMETHYLETHYL)QUINOLINE", "inchikey": "CWVYYJOLOZEZOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12/h4-9H,1-3H3", "smiles": "CC(C)(C)c1cccc2ncccc12"}, {"compound_id": 2125295, "pref_name": "SPINOSAD", "inchikey": "JFLRKDZMHNBDQS-UCQUSYKYSA-N", "inchi": "InChI=1S/C42H67NO10.C41H65NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42;1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3;14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+;22-,23-,24+,25-,26+,27-,28-,29-,30-,31?,33+,34+,36+,38+,39-,40-,41+/m11/s1", "smiles": "CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C=C[C@H]3C2CC(=O)O1"}, {"compound_id": 3227983, "pref_name": "SODIUM 3-[(8-HYDROXYQUINOLIN-7-YL)AZO]BENZENESULPHONATE", "inchikey": "FBPOUMYQGBSUCS-UHFFFAOYSA-M", "inchi": "InChI=1/C15H11N3O4S.Na/c19-15-13(7-6-10-3-2-8-16-14(10)15)18-17-11-4-1-5-12(9-11)23(20,21)22;/h1-9,19H,(H,20,21,22);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC=2C=CC3=CC=CN=C3C2O)C1"}, {"compound_id": 3220046, "pref_name": "AMINODANTROLENE", "inchikey": "UXUTWFLSENWVIM-FRKPEAEDSA-N", "inchi": "InChI=1S/C14H12N4O3/c15-10-3-1-9(2-4-10)12-6-5-11(21-12)7-16-18-8-13(19)17-14(18)20/h1-7H,8,15H2,(H,17,19,20)/b16-7+", "smiles": "Nc1ccc(cc1)-c1ccc(C=NN2CC(=O)NC2=O)o1"}, {"compound_id": 3455434, "pref_name": "2-(4-ETHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)-N-METHYL-N-PHENYLACETAMIDE", "inchikey": "XTBAQZXTWYXXCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F3N2O3/c1-3-11-13(15(16,17)18)19-23-14(11)22-9-12(21)20(2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3", "smiles": "CCc1c(OCC(=O)N(C)c2ccccc2)onc1C(F)(F)F"}, {"compound_id": 3240702, "pref_name": "M-PHENOXYBENZYL ACETATE", "inchikey": "XPHQNMNGUGOWGU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O3/c1-12(16)17-11-13-6-5-9-15(10-13)18-14-7-3-2-4-8-14/h2-10H,11H2,1H3", "smiles": "O=C(OCC=1C=CC=C(OC=2C=CC=CC2)C1)C"}, {"compound_id": 3451344, "pref_name": "N'-(BENZYLIDENE)-4-(1H-2,5-DIMETHYLPYRROL-1-YL)BENZOHYDRAZIDE", "inchikey": "KBKURFRZMSRNTL-KGENOOAVSA-N", "inchi": "InChI=1S/C20H19N3O/c1-15-8-9-16(2)23(15)19-12-10-18(11-13-19)20(24)22-21-14-17-6-4-3-5-7-17/h3-14H,1-2H3,(H,22,24)/b21-14+", "smiles": "Cc1ccc(C)n1c2ccc(cc2)C(=O)N\\N=C\\c3ccccc3"}, {"compound_id": 3256300, "pref_name": "ETHOXYACETIC ACID", "inchikey": "YZGQDNOIGFBYKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)", "smiles": "CCOCC(=O)O"}, {"compound_id": 3249781, "pref_name": "(5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-6-METHOXY-17-METHYLMORPHINAN-3-OL", "inchikey": "FNAHUZTWOVOCTL-XSSYPUMDSA-N", "inchi": "InChI=1/C18H21NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,20H,7-9H2,1-2H3", 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"pref_name": "1,2-BENZENEDICARBOXAMIDE, N,N,N',N'-TETRAETHYL-", "inchikey": "OPTBBAGXQYOFTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O2/c1-5-17(6-2)15(19)13-11-9-10-12-14(13)16(20)18(7-3)8-4/h9-12H,5-8H2,1-4H3", "smiles": "CCN(CC)C(=O)c1c(cccc1)C(=O)N(CC)CC"}, {"compound_id": 3228350, "pref_name": "6-ETHYL-2-METHYL-DECANE", "inchikey": "URCFDWVAWCRKTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28/c1-5-7-10-13(6-2)11-8-9-12(3)4/h12-13H,5-11H2,1-4H3", "smiles": "CCCCC(CC)CCCC(C)C"}, {"compound_id": 3254198, "pref_name": "N,N-DIMETHYLBENZYLAMINE", "inchikey": "XXBDWLFCJWSEKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3", "smiles": "CN(C)Cc1ccccc1"}, {"compound_id": 3220730, "pref_name": "3-HYDROXY-2,2-DIMETHYLHEXYL BUTYRATE", "inchikey": "MILAEHMPRCLZIF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O3/c1-5-7-10(13)12(3,4)9-15-11(14)8-6-2/h10,13H,5-9H2,1-4H3", "smiles": "O=C(OCC(C)(C)C(O)CCC)CCC"}, {"compound_id": 3211513, "pref_name": "3-HEXENEDIOIC ACID", "inchikey": "YHGNXQAFNHCBTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+", "smiles": "OC(=O)C/C=C/CC(=O)O"}, {"compound_id": 3258021, "pref_name": "4-[(2,4-DIMETHYLPHENYL)AZO]-2,4-DIHYDRO-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "KLQVCADYSBUVAV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18N4O/c1-12-9-10-16(13(2)11-12)19-20-17-14(3)21-22(18(17)23)15-7-5-4-6-8-15/h4-11,17H,1-3H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=C(C=C2C)C)C=3C=CC=CC3"}, {"compound_id": 3224263, "pref_name": "7-[8-(2,2-DIMETHYLBUTANOYLOXY)-6-HYDROXY-2,6-DIMETHYL-2,7,8,8A-TETRAHYDRO-1H-NAPHTHALEN-1-YL]-3,5-DIHYDROXYHEPTANOIC ACID", "inchikey": "SPKYOIMYNFJTPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H40O7/c1-6-24(3,4)23(30)32-20-14-25(5,31)13-16-8-7-15(2)19(22(16)20)10-9-17(26)11-18(27)12-21(28)29/h7-8,13,15,17-20,22,26-27,31H,6,9-12,14H2,1-5H3,(H,28,29)", "smiles": "CCC(C)(C)C(=O)OC1CC(C)(C=C2C=CC(C)C(CCC(CC(CC(=O)O)O)O)C12)O"}, {"compound_id": 3246560, "pref_name": 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"InChI=1S/C12H8Cl2N2O/c13-8-4-2-1-3-7(8)12(17)11-9(15)5-6-10(14)16-11/h1-6H,15H2", "smiles": "Nc1ccc(Cl)nc1C(=O)c1c(Cl)cccc1"}, {"compound_id": 3444748, "pref_name": "(13AS)-TERT-BUTYL 9-OXO-7-PHENYL-11,12,13,13A-TETRAHYDRO-9H-BENZO[E]IMIDAZO[5,1-C]PYRROLO[1,2-A][1,4]DIAZEPINE-1-CARBOXYLATE", "inchikey": "LUDMNXOOXWWZDU-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H25N3O3/c1-25(2,3)31-24(30)21-22-20-10-7-13-27(20)23(29)18-14-17(16-8-5-4-6-9-16)11-12-19(18)28(22)15-26-21/h4-6,8-9,11-12,14-15,20H,7,10,13H2,1-3H3/t20-/m0/s1", "smiles": "CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(ccc24)c5ccccc5"}, {"compound_id": 3236780, "pref_name": "2-HEPTENAL, 2-PROPYL-", "inchikey": "GADNZGQWPNTMCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-3-5-6-8-10(9-11)7-4-2/h8-9H,3-7H2,1-2H3/b10-8-", "smiles": "CCCC/C=C(/CCC)C=O"}, {"compound_id": 3227906, "pref_name": "DIPHENYLPHOSPHINOUS CHLORIDE", "inchikey": "XGRJZXREYAXTGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "ClP(c1ccccc1)c1ccccc1"}, {"compound_id": 3193919, "pref_name": "2-AMINO-5-[[3-[2-(BROMOMETHYL)PHENYL]SULFANYL-1-(CARBOXYMETHYLAMINO)-1-OXOPROPAN-2-YL]AMINO]-5-OXOPENTANOIC ACID", "inchikey": "TVXIENVEPKSGFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22BrN3O6S/c18-7-10-3-1-2-4-13(10)28-9-12(16(25)20-8-15(23)24)21-14(22)6-5-11(19)17(26)27/h1-4,11-12H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)", "smiles": "c1ccc(c(c1)CBr)SCC(C(=NCC(=O)O)O)N=C(CCC(C(=O)O)N)O"}, {"compound_id": 3241743, "pref_name": "ISOQUINOLIN-6-OL", "inchikey": "GPVPDRHTRGTSIH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1-6,11H", "smiles": "OC=1C=CC=2C=NC=CC2C1"}, {"compound_id": 3452468, "pref_name": "N,1-DIPHENYL-6-[(PHENYLAMINO)METHYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "RBVVRWROTYPUAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N6/c1-4-10-18(11-5-1)25-17-22-28-23(27-19-12-6-2-7-13-19)21-16-26-30(24(21)29-22)20-14-8-3-9-15-20/h1-16,25H,17H2,(H,27,28,29)", "smiles": "C(Nc1ccccc1)c2nc(Nc3ccccc3)c4cnn(c5ccccc5)c4n2"}, {"compound_id": 3449139, "pref_name": "3-(5-(2-FLUOROPHENYLAMINO)-1,3,4-OXADIAZOL-2-YL)-6-METHYL-1-(2,4,5-TRICHLOROPHENYL)PYRIDAZIN-4(1H)-ONE", "inchikey": "FSZCUXGARPSNJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11Cl3FN5O2/c1-9-6-16(29)17(27-28(9)15-8-11(21)10(20)7-12(15)22)18-25-26-19(30-18)24-14-5-3-2-4-13(14)23/h2-8H,1H3,(H,24,26)", "smiles": "CC1=CC(=O)C(=NN1c2cc(Cl)c(Cl)cc2Cl)c3oc(Nc4ccccc4F)nn3"}, {"compound_id": 2321849, "pref_name": "NUMIDARGISTAT", "inchikey": "ZZJLMZYUGLJBSO-LAEOZQHASA-N", "inchi": "InChI=1S/C11H22BN3O5/c1-7(13)9(16)15-5-8(3-2-4-12(19)20)11(14,6-15)10(17)18/h7-8,19-20H,2-6,13-14H2,1H3,(H,17,18)/t7-,8-,11-/m0/s1", "smiles": "C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1"}, {"compound_id": 3240160, "pref_name": "1-CHLORO-9H-THIOXANTHEN-9-ONE", "inchikey": "YNSNJGRCQCDRDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7ClOS/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7H", "smiles": "Clc1cccc2c1c(=O)c1c(s2)cccc1"}, {"compound_id": 3202032, "pref_name": "PENTACHLOROPHENOXYACETIC ACID", "inchikey": "OBEUDXCKNSDQIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3Cl5O3/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1H2,(H,14,15)", "smiles": "OC(=O)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3228102, "pref_name": "OCTADECYNE", "inchikey": "IYDNQWWOZQLMRH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h1H,4-18H2,2H3", "smiles": "C#CCCCCCCCCCCCCCCCC"}, {"compound_id": 3442969, "pref_name": "LARICYTRIN", "inchikey": "CFYMYCCYMJIYAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3", "smiles": "COc1cc(cc(O)c1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 3454188, "pref_name": "2-(3-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "ORNRCIBUVZRIKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-13-8-9-14(2)17(10-13)23-12-15-6-5-7-16(11-15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)", "smiles": "CNC(=O)C(OC)c1cccc(COc2cc(C)ccc2C)c1"}, {"compound_id": 2320640, "pref_name": "ACRIFLAVINE", "inchikey": "PEJLNXHANOHNSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3.C13H11N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H", "smiles": "C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1.[Cl-]"}, {"compound_id": 3223666, "pref_name": "6-METHYLHEPTYL (2,4,5-TRICHLOROPHENOXY)ACETATE", "inchikey": "LRDPQMJVRJVAOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21Cl3O3/c1-11(2)6-4-3-5-7-21-16(20)10-22-15-9-13(18)12(17)8-14(15)19/h8-9,11H,3-7,10H2,1-2H3", "smiles": "CC(C)CCCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl"}, {"compound_id": 3246991, "pref_name": "ETHANOL, 2,2'-[[3-METHYL-4-[(3-PHENYL-1,2,4-THIADIAZOL-5-YL)AZO]PHENYL]IMINO]BIS-", "inchikey": "BCWCNVJFJHRIFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O2S/c1-14-13-16(24(9-11-25)10-12-26)7-8-17(14)21-22-19-20-18(23-27-19)15-5-3-2-4-6-15/h2-8,13,25-26H,9-12H2,1H3/b22-21+", "smiles": "Cc1c(ccc(c1)N(CCO)CCO)N=Nc1nc(ns1)c1ccccc1"}, {"compound_id": 3245394, "pref_name": "CHOLESTA-7,24-DIEN-3-OL", "inchikey": "PKEPPDGGTSZLBL-SKCNUYALSA-N", "inchi": "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1", "smiles": "C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3457721, "pref_name": "4-(4-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YLAMINO)-N-((TETRAHYDROFURAN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "XCBJCPRTHXKIAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N5O5S/c28-27-20-14-23-22(26-21(20)32-15-16-5-2-1-3-6-16)25-17-8-10-19(11-9-17)33(29,30)24-13-18-7-4-12-31-18/h8-11,14,16,18,24H,1-7,12-13,15H2,(H,23,25,26)", "smiles": "O=Nc1cnc(Nc2ccc(cc2)S(=O)(=O)NCC3CCCO3)nc1OCC4CCCCC4"}, {"compound_id": 3224837, "pref_name": "OXYCINCHOPHEN", "inchikey": "XAPRFLSJBSXESP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)", "smiles": "OC(=O)c1c2ccccc2nc(c2ccccc2)c1O"}, {"compound_id": 3439715, "pref_name": "4-(3-HYDROXYBENZYLIDENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE", "inchikey": "LQWYTLPIDWQFIQ-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H17N3O2/c1-13-17(19-12-14-7-6-10-16(22)11-14)18(23)21(20(13)2)15-8-4-3-5-9-15/h3-12,22H,1-2H3/b19-12+", "smiles": "CN1N(C(=O)C(=C1C)\\N=C\\c2cccc(O)c2)c3ccccc3"}, {"compound_id": 3233046, "pref_name": "DIISOPROPYLCARBAMOYL CHLORIDE", "inchikey": "RSAFAYLZKCYUQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14ClNO/c1-5(2)9(6(3)4)7(8)10/h5-6H,1-4H3", "smiles": "CC(C)N(C(C)C)C(=O)Cl"}, {"compound_id": 3206308, "pref_name": "O-XYLENE", "inchikey": "CTQNGGLPUBDAKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3", "smiles": "Cc1ccccc1C"}, {"compound_id": 3253765, "pref_name": "4-[3-[3-CARBOXY-5-HYDROXY-1-(4-SULPHOPHENYL)-1H-PYRAZOL-4-YL]ALLYLIDENE]-4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "DUAPFKKDEHBNEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H16N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,28H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)", "smiles": "O=C(O)C1=NN(C(=O)C1=CC=CC2=C(O)N(N=C2C(=O)O)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O"}, {"compound_id": 3204920, "pref_name": "M-(BENZYLOXY)TOLUENE", "inchikey": "FRQUHSBKTAMSDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O/c1-12-6-5-9-14(10-12)15-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3", "smiles": "Cc1cccc(OCc2ccccc2)c1"}, {"compound_id": 3193377, "pref_name": "C12 ALKYL AMIDOPROPYLBETAINE", "inchikey": "MDXCLJHBCPZVSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40N2O3/c1-4-5-6-7-8-9-10-11-12-13-15-19(23)21-16-14-17-22(2,3)18-20(24)25/h4-18H2,1-3H3,(H-,21,23,24,25)", "smiles": "[O-]C(C[N+](C)(C)CCCNC(CCCCCCCCCCCC)=O)=O"}, {"compound_id": 3245141, "pref_name": "C12-AE12S", "inchikey": "KORVYZBRZQALBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74O16S/c1-2-3-4-5-6-7-8-9-10-11-12-40-13-14-41-15-16-42-17-18-43-19-20-44-21-22-45-23-24-46-25-26-47-27-28-48-29-30-49-31-32-50-33-34-51-35-36-52-53(37,38)39/h2-36H2,1H3,(H,37,38,39)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3223847, "pref_name": "2-OCTYLDODECYL HEPTANOATE", "inchikey": "CJSAUJNKQOIYJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C27H54O2/c1-4-7-10-13-15-16-18-20-23-26(22-19-17-14-11-8-5-2)25-29-27(28)24-21-12-9-6-3/h26H,4-25H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCC)CCCCCCCCCC)CCCCCC"}, {"compound_id": 3247129, "pref_name": "4,4'-METHYLENEBIS(2,6-DIMETHYLCYCLOHEXAN-1-AMINE)", "inchikey": "JHCBFGGESJQAIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34N2/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h10-17H,5-9,18-19H2,1-4H3", "smiles": "CC1CC(CC2CC(C)C(N)C(C)C2)CC(C)C1N"}, {"compound_id": 3254402, "pref_name": "MANGANESE", "inchikey": "PWHULOQIROXLJO-UHFFFAOYSA-N", "inchi": "InChI=1S/Mn", "smiles": "[Mn]"}, {"compound_id": 3458292, "pref_name": "1-(2-FLUORO-4-METHOXYPHENYL)-3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-ENE-1-ONE", "inchikey": "XETOITZIRLVDCN-VMPITWQZSA-N", "inchi": "InChI=1S/C19H19FO5/c1-22-13-6-7-14(15(20)11-13)16(21)8-5-12-9-17(23-2)19(25-4)18(10-12)24-3/h5-11H,1-4H3/b8-5+", "smiles": "COc1ccc(C(=O)\\C=C\\c2cc(OC)c(OC)c(OC)c2)c(F)c1"}, {"compound_id": 3233920, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 28 EO", "inchikey": "FULTZPMQIVFRBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C73H148O29/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-75-20-22-77-24-26-79-28-30-81-32-34-83-36-38-85-40-42-87-44-46-89-48-50-91-52-54-93-56-58-95-60-62-97-64-66-99-68-70-101-72-73-102-71-69-100-67-65-98-63-61-96-59-57-94-55-53-92-51-49-90-47-45-88-43-41-86-39-37-84-35-33-82-31-29-80-27-25-78-23-21-76-19-17-74/h74H,2-73H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3459431, "pref_name": "N'-(1-(4-NITROPHENYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBONYLOXY)-4-(TRIFLUOROMETHYL)BENZIMIDAMIDE", "inchikey": "RTBDCTZMVWDFMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11F6N5O4/c20-18(21,22)11-3-1-10(2-4-11)16(26)28-34-17(31)14-9-27-29(15(14)19(23,24)25)12-5-7-13(8-6-12)30(32)33/h1-9H,(H2,26,28)", "smiles": "N\\C(=N/OC(=O)c1cnn(c2ccc(cc2)[N+](=O)[O-])c1C(F)(F)F)\\c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3231761, "pref_name": "INDAN-5-OL", "inchikey": "PEHSSTUGJUBZBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3H2", "smiles": "Oc1ccc2CCCc2c1"}, {"compound_id": 3194360, "pref_name": "1-S-[N-(SULFOOXY)ETHANIMIDOYL]-1-THIOHEXOPYRANOSE", "inchikey": "UBTOEGCOMHAXGV-CBQIKETKSA-N", "inchi": "InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/t4-,5-,6+,7-,8+/m1/s1", "smiles": "C/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3459347, "pref_name": "2-(4-FLUOROPHENYL)-5-NITRO-1H-BENZIMIDAZOLE", "inchikey": "FAHRDVODAHLFLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8FN3O2/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13/h1-7H,(H,15,16)", "smiles": "[O-][N+](=O)c1ccc2[nH]c(nc2c1)c3ccc(F)cc3"}, {"compound_id": 3258721, "pref_name": "NADPH", "inchikey": "ACFIXJIJDZMPPO-NNYOXOHSSA-N", "inchi": "InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1", "smiles": "C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O"}, {"compound_id": 3199635, "pref_name": "BENZOIC ACID, 4-NITRO-, OCTYL ESTER", "inchikey": "WHZYPQVZYYTVFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO4/c1-2-3-4-5-6-7-12-20-15(17)13-8-10-14(11-9-13)16(18)19/h8-11H,2-7,12H2,1H3", "smiles": "CCCCCCCCOC(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3256940, "pref_name": "NALMEXONE", "inchikey": "OHKCLOQPSLQCQR-MBPVOVBZSA-N", "inchi": "InChI=1S/C21H25NO4/c1-12(2)6-9-22-10-8-20-17-13-3-4-14(23)18(17)26-19(20)15(24)5-7-21(20,25)16(22)11-13/h3-4,6,16,19,23,25H,5,7-11H2,1-2H3/t16-,19+,20+,21-/m1/s1", "smiles": "CC(C)=CCN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35"}, {"compound_id": 3256444, "pref_name": "6-PENTYLTETRAHYDRO-2H-PYRAN-2-ONE", "inchikey": "GHBSPIPJMLAMEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3", "smiles": "CCCCCC1CCCC(=O)O1"}, {"compound_id": 3458130, "pref_name": "1-(3-AMINOBENZYL)-4-BENZYL-5-HYDROXY-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "BYSNQIHTZQPUDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O2/c27-22-13-7-12-21(16-22)18-29-24(15-14-19-8-3-1-4-9-19)25(30)23(28-26(29)31)17-20-10-5-2-6-11-20/h1-13,16,23-25,30H,14-15,17-18,27H2,(H,28,31)", "smiles": "Nc1cccc(CN2C(CCc3ccccc3)C(O)C(Cc4ccccc4)NC2=O)c1"}, {"compound_id": 3193342, "pref_name": "SACCHAROSE ACETATE ISOBUTYRATE", "inchikey": "ZNEBZIJCDDCNRC-SWTLDUCYSA-N", "inchi": "InChI=1S/C40H62O19/c1-18(2)33(43)51-17-40(32(57-38(48)23(11)12)29(54-35(45)20(5)6)27(58-40)16-50-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1", "smiles": "CC(C)C(=O)OC[C@@]1(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C"}, {"compound_id": 3197388, "pref_name": "N-METHYL-3-(METHYLAMINO)-2-BUTENAMIDE", "inchikey": "QDEUCPLXUDTYOV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12N2O/c1-5(7-2)4-6(9)8-3/h4,7H,1-3H3,(H,8,9)", "smiles": "O=C(C=C(NC)C)NC"}, {"compound_id": 3436675, "pref_name": "2-TRIFLUOROMETHYL-11-CHLORO-5-METHYL-5H-INDOLO[2,3-B]QUINOLINE", "inchikey": "PGCZUXYCQJNYOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10ClF3N2/c1-23-13-7-6-9(17(19,20)21)8-11(13)15(18)14-10-4-2-3-5-12(10)22-16(14)23/h2-8H,1H3", "smiles": "Cn1c2ccc(cc2c(Cl)c3c4ccccc4nc13)C(F)(F)F"}, {"compound_id": 3261905, "pref_name": "3,7,11,15-TETRAMETHYLHEXADECAN-1-OL", "inchikey": "AJAKLDUGVSKVDG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3", "smiles": "OCCC(C)CCCC(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3459446, "pref_name": "4-[5-(3-BROMO-BENZYLSULFANYL)-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE", "inchikey": "JOFDBPPKSYZYNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15BrN4S/c21-17-6-4-5-15(13-17)14-26-20-24-23-19(16-9-11-22-12-10-16)25(20)18-7-2-1-3-8-18/h1-13H,14H2", "smiles": "Brc1cccc(CSc2nnc(c3ccncc3)n2c4ccccc4)c1"}, {"compound_id": 3211216, "pref_name": "2-PROPANONE, 1-(4-HYDROXY-3-METHOXYPHENYL)-", "inchikey": "LFVCJQWZGDLHSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6,12H,5H2,1-2H3", "smiles": "COc1cc(CC(=O)C)ccc1O"}, {"compound_id": 2323895, "pref_name": "BENDAMUSTINE DODECYL ESTER", "inchikey": "RJNURICEBYUKHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H45Cl2N3O2/c1-3-4-5-6-7-8-9-10-11-12-22-35-28(34)15-13-14-27-31-25-23-24(16-17-26(25)32(27)2)33(20-18-29)21-19-30/h16-17,23H,3-15,18-22H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C"}, {"compound_id": 3431421, "pref_name": "(E)-N-(2-HYDROXYETHYL)-3-(4-METHOXYPHENYL)ACRYLAMIDE", "inchikey": "RMWDGIYZUHYPPL-QPJJXVBHSA-N", "inchi": "InChI=1S/C12H15NO3/c1-16-11-5-2-10(3-6-11)4-7-12(15)13-8-9-14/h2-7,14H,8-9H2,1H3,(H,13,15)/b7-4+", "smiles": "COc1ccc(\\C=C\\C(=O)NCCO)cc1"}, {"compound_id": 3209716, "pref_name": "1,1,2,2,3,3,4,4,5,5,6,6-DODECAFLUORO-7-(VINYLOXY)HEPTANE", "inchikey": "PSLCNUISXILWOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6F12O/c1-2-22-3-5(12,13)7(16,17)9(20,21)8(18,19)6(14,15)4(10)11/h2,4H,1,3H2", "smiles": "C(OC=C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3252005, "pref_name": "PROPANOIC ACID, 2-HYDROXY-, DODECYL ESTER", "inchikey": "QQQMUBLXDAFBRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15(17)14(2)16/h14,16H,3-13H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)C(C)O"}, {"compound_id": 3432366, "pref_name": "1-[3-(FURAN-2-YL)-4,5-DIHYDRO-5-(4-N,N-DIMETHYLAMINOPHENYL)-PYRAZOL-1-YL]ETHANONE ", "inchikey": "VKTBEZYHENTGAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O2/c1-12(21)20-16(11-15(18-20)17-5-4-10-22-17)13-6-8-14(9-7-13)19(2)3/h4-10,16H,11H2,1-3H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2C(=O)C)c3occc3"}, {"compound_id": 3429607, "pref_name": "3-BROMOBOLDINE", "inchikey": "ORZPHDSNVICTTE-LBPRGKRZSA-N", "inchi": "InChI=1S/C19H20BrNO4/c1-21-5-4-10-15-12(21)6-9-7-13(22)14(24-2)8-11(9)16(15)19(25-3)18(23)17(10)20/h7-8,12,22-23H,4-6H2,1-3H3/t12-/m0/s1", "smiles": "COc1cc2c(C[C@@H]3N(C)CCc4c(Br)c(O)c(OC)c2c34)cc1O"}, {"compound_id": 3234109, "pref_name": "2-VINYLNAPHTHALENE", "inchikey": "KXYAVSFOJVUIHT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H2", "smiles": "C=CC=1C=CC=2C=CC=CC2C1"}, {"compound_id": 3206408, "pref_name": "MORFOLEP", "inchikey": "WCHQWOQHNBKKDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3/c1-16(13-5-3-2-4-6-13)11-14(19)18(15(16)20)12-17-7-9-21-10-8-17/h2-6H,7-12H2,1H3", "smiles": "CC1(CC(=O)N(CN2CCOCC2)C1=O)c3ccccc3"}, {"compound_id": 3205563, "pref_name": "CYCLONIUM", "inchikey": "AXWZZEWIGNYBGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34NO2/c1-23(15-9-4-10-16-23)17-21-18-24-22(25-21,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2,5-6,11-12,20-21H,3-4,7-10,13-18H2,1H3/q+1", "smiles": "[I-].C[N+]1(CCCCC1)CC2COC(O2)(C3CCCCC3)c4ccccc4"}, {"compound_id": 3444341, "pref_name": "2-((E)-4-PHENYLBUT-3-EN-2-YLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "XEAXZEMHSLDEEG-NJHPPEEMSA-N", "inchi": "InChI=1S/C11H13N3O/c1-9(13-14-11(12)15)7-8-10-5-3-2-4-6-10/h2-8H,1H3,(H3,12,14,15)/b8-7+,13-9+", "smiles": "C\\C(=N/NC(=O)N)\\C=C\\c1ccccc1"}, {"compound_id": 3209862, "pref_name": "1-METHYLHEPTYL STEARATE", "inchikey": "OMJRVNYAQYMXFR-UHFFFAOYSA-N", "inchi": "InChI=1/C26H52O2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25(3)23-21-9-7-5-2/h25H,4-24H2,1-3H3", "smiles": "O=C(OC(C)CCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3438423, "pref_name": "((1-BUTYL-2-PHENYL-1H-INDOLE-3YL)METHYLENE)SEMICARBAZONE", "inchikey": "QYSRQAPLEOTCGU-HYARGMPZSA-N", "inchi": "InChI=1S/C20H22N4O/c1-2-3-13-24-18-12-8-7-11-16(18)17(14-22-23-20(21)25)19(24)15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3,(H3,21,23,25)/b22-14+", "smiles": "CCCCn1c(c(\\C=N\\NC(=O)N)c2ccccc12)c3ccccc3"}, {"compound_id": 3433247, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-4-METHYL-3-((TETRAHYDROFURAN-2-YL)METHYLAMINO)PENT-2-ENOATE ", "inchikey": "JUHKDGKSIATYLL-PFONDFGASA-N", "inchi": "InChI=1S/C16H26N2O4/c1-4-20-8-9-22-16(19)14(10-17)15(12(2)3)18-11-13-6-5-7-21-13/h12-13,18H,4-9,11H2,1-3H3/b15-14-", "smiles": "CCOCCOC(=O)\\C(=C(/NCC1CCCO1)\\C(C)C)\\C#N"}, {"compound_id": 3234921, "pref_name": "2-ETHYLPROPANE-1,3-DIOL", "inchikey": "HYFFNAVAMIJUIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-2-5(3-6)4-7/h5-7H,2-4H2,1H3", "smiles": "CCC(CO)CO"}, {"compound_id": 3256609, "pref_name": "5-CYCLOHEXYL-2,4-DIMETHOXY-&LT", "inchikey": "YOCBPCQZXRQJFU-UHFFFAOYSA-N", "inchi": "InChI=1/C18H24O5/c1-22-16-11-17(23-2)14(15(19)8-9-18(20)21)10-13(16)12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3,(H,20,21)", "smiles": "O=C(O)CCC(=O)C=1C=C(C(OC)=CC1OC)C2CCCCC2"}, {"compound_id": 3208399, "pref_name": "DIMETHYL 2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "UTGAVWVWCKHFRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-6-8(10(13)15-3)5-9(7(2)12-6)11(14)16-4/h5H,1-4H3", "smiles": "COC(=O)c1cc(C(=O)OC)c(C)nc1C"}, {"compound_id": 3261662, "pref_name": "N-(4-CHLORO-2-METHYLPHENYL)-3-OXOBUTANAMIDE", "inchikey": "ODFRAIZRJMUPCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO2/c1-7-5-9(12)3-4-10(7)13-11(15)6-8(2)14/h3-5H,6H2,1-2H3,(H,13,15)", "smiles": "CC(=O)CC(=O)Nc1c(C)cc(Cl)cc1"}, {"compound_id": 3243788, "pref_name": "PHENOL, 2,2'-METHYLENEBIS[4,6-BIS(1-METHYL-1-PHENYLETHYL)-", "inchikey": "BDZGHYNUCXZCMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H52O2/c1-46(2,36-21-13-9-14-22-36)40-30-34(44(50)42(32-40)48(5,6)38-25-17-11-18-26-38)29-35-31-41(47(3,4)37-23-15-10-16-24-37)33-43(45(35)51)49(7,8)39-27-19-12-20-28-39/h9-28,30-33,50-51H,29H2,1-8H3", "smiles": "CC(C)(c1ccccc1)c1cc(c(O)c(Cc2cc(cc(c2O)C(C)(C)c2ccccc2)C(C)(C)c2ccccc2)c1)C(C)(C)c1ccccc1"}, {"compound_id": 2131142, "pref_name": "PAZOPANIB", "inchikey": "CUIHSIWYWATEQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)", "smiles": "Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O"}, {"compound_id": 3240126, "pref_name": "1H-BENZIMIDAZOLE-5-SULFONIC ACID, 2,3-DIHYDRO-2-THIOXO-, MONOSODIUM SALT", "inchikey": "AMZPPWFHMNMIEI-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H6N2O3S2/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5/h1-3H,(H2,8,9,13)(H,10,11,12)", "smiles": "[Na+].[O-]S(=O)(=O)c1ccc2[nH]c(=S)[nH]c2c1"}, {"compound_id": 3207900, "pref_name": "PHENOL, 4,4'-[1-[4-[1-(4-HYDROXYPHENYL)-1-METHYLETHYL]PHENYL]ETHYLIDENE]BIS-", "inchikey": "WXYSZTISEJBRHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3", "smiles": "CC(C)(C1=CC=C(O)C=C1)C1=CC=C(C=C1)C(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1"}, {"compound_id": 3207227, "pref_name": "(5A)-4,5-EPOXY-3-METHOXY-17-METHYLMORPHINAN-6-ONE HYDROCHLORIDE", "inchikey": "GCJAEXSZUXBMFS-RNWHKREASA-N", "inchi": "InChI=1/C18H21NO3.ClH/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;/h3,6,11-12,17H,4-5,7-9H2,1-2H3;1H", "smiles": "Cl.COc1ccc2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5Oc1c2[C@]45CCN3C"}, {"compound_id": 3231892, "pref_name": "(1AS-(1AA,2A\u00c3\u0178,3A,5AA,7\u00c3\u0178,7AA))-OCTAHYDRO-3,6,6,7A-TETRAMETHYL-2H-2A,7-", "inchikey": "HZRFVTRTTXBHSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-9-5-6-10-13(2,3)11-7-15(9,10)8-12-14(11,4)16-12/h9-12H,5-8H2,1-4H3", "smiles": "CC1CCC2C(C)(C)C3CC12CC4OC34C"}, {"compound_id": 3250939, "pref_name": "6-AZARIBINE", "inchikey": "QQOBRRFOVWGIMD-OJAKKHQRSA-N", "inchi": "InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12+,13+/m1/s1", "smiles": "CC(=O)OCC1OC(C(OC(=O)C)C1OC(=O)C)n1ncc(=O)[nH]c1=O"}, {"compound_id": 3196852, "pref_name": "LEAD(II) CHROMATE", "inchikey": "MOUPNEIJQCETIW-UHFFFAOYSA-N", "inchi": "InChI=1S/Cr.4O.Pb/q;;;2*-1;+2", "smiles": "[Pb++].[O-][Cr]([O-])(=O)=O"}, {"compound_id": 3211445, "pref_name": "KANAMYCIN C", "inchikey": "WZDRWYJKESFZMB-FQSMHNGLSA-N", "inchi": "InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1", "smiles": "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N"}, {"compound_id": 2125865, "pref_name": "ATIPAMEZOLE", "inchikey": "HSWPZIDYAHLZDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)", "smiles": "CCC1(c2c[nH]cn2)Cc2ccccc2C1"}, {"compound_id": 3261225, "pref_name": "(R)-5,7-DIMETHYLOCTA-1,6-DIENE", "inchikey": "FYZHLRMYDRUDES-SNVBAGLBSA-N", "inchi": "InChI=1/C10H18/c1-5-6-7-10(4)8-9(2)3/h5,8,10H,1,6-7H2,2-4H3", "smiles": "C=CCCC(C=C(C)C)C"}, {"compound_id": 3254541, "pref_name": "1-ME-2-NO2-5-HYDROXYME IMIDAZOLE", "inchikey": "JSAQDPJIVQMBAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3", "smiles": "CN1C(=CN=C1CO)[N+](=O)[O-]"}, {"compound_id": 2126411, "pref_name": "DEFACTINIB HYDROCHLORIDE", "inchikey": "RCHQNUQAHJNRBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N8O3S.ClH/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);1H", "smiles": "CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.Cl"}, {"compound_id": 3446188, "pref_name": "1-[5-(4-CHLOROPHENYL)ISOXAZOLE-3-CARBONYL]-4-[2-(4-FLUOROPHENYL)HYDRAZONO]-3-METHYL-1H-PYRAZOL-5(4H)-ONE", "inchikey": "DMQXZAVUMZNKAW-HKOYGPOVSA-N", "inchi": "InChI=1S/C20H13ClFN5O3/c1-11-18(24-23-15-8-6-14(22)7-9-15)20(29)27(25-11)19(28)16-10-17(30-26-16)12-2-4-13(21)5-3-12/h2-10,23H,1H3/b24-18+", "smiles": "CC1=NN(C(=O)c2cc(on2)c3ccc(Cl)cc3)C(=O)/C/1=N/Nc4ccc(F)cc4"}, {"compound_id": 3229550, "pref_name": "3,4,5,6-TETRAFLUOROPHTHALIC ACID", "inchikey": "YJLVXRPNNDKMMO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H2F4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)", "smiles": "O=C(O)C=1C(F)=C(F)C(F)=C(F)C1C(=O)O"}, {"compound_id": 3222973, "pref_name": "3-(PERFLUOROHEXYL)-1,2-EPOXYPROPANE", "inchikey": "KGYUZRBIQCDOCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5F13O/c10-4(11,1-3-2-23-3)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3H,1-2H2", "smiles": "C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1CO1"}, {"compound_id": 3195516, "pref_name": "6:2 FTMAP", "inchikey": "IPWHZYSPFHBGAW-UHFFFAOYSA-N", "smiles": "O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2322310, "pref_name": "L-778123", "inchikey": "JNUGFGAVPBYSHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2", "smiles": "N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1"}, {"compound_id": 3239017, "pref_name": "1,5-NAPHTHALENEDISULFONIC ACID, 3-(ACETYLAMINO)-", "inchikey": "MVPUPRCGSNHKTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO7S2/c1-7(14)13-8-5-10-9(12(6-8)22(18,19)20)3-2-4-11(10)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)", "smiles": "CC(=O)Nc1cc2c(cccc2c(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3249498, "pref_name": "BENZENEMETHANAMINE, 2-CHLORO-N-ETHYL-N-(3-METHYLPHENYL)-", "inchikey": "QJVZEZUKVBECII-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClN/c1-3-18(15-9-6-7-13(2)11-15)12-14-8-4-5-10-16(14)17/h4-11H,3,12H2,1-2H3", "smiles": "CCN(Cc1c(Cl)cccc1)c1cc(C)ccc1"}, {"compound_id": 3459058, "pref_name": "2-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YLAMINO)ACETOHYDRAZIDE", "inchikey": "LCDXAYPKYBTGOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N5O2/c1-7-14-9-5-3-2-4-8(9)11(18)16(7)13-6-10(17)15-12/h2-5,13H,6,12H2,1H3,(H,15,17)", "smiles": "CC1=Nc2ccccc2C(=O)N1NCC(=O)NN"}, {"compound_id": 3212395, "pref_name": "BIS(ACETATO-O)[?-(3,6-DIHYDROXY-3-OXOSPIRO[ISOBENZOFURAN-1(3H),9-[9H]XANTHENE]-2,7-DIYL)]DIMERCURY", "inchikey": "QSZMOZPZBXFCDN-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H10O5.2C2H4O2.2Hg/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;2*1-2(3)4;;/h1-8,21-22H;2*1H3,(H,3,4);;/q;;;2*+1/p-2", "smiles": "CC(=O)O[Hg]c1c(O)ccc2c1Oc3c([Hg]OC(C)=O)c(O)ccc3C24OC(=O)c5ccccc45"}, {"compound_id": 3239892, "pref_name": "CHOLINE ION", "inchikey": "OEYIOHPDSNJKLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1", "smiles": "C[N+](C)(C)CCO"}, {"compound_id": 3235333, "pref_name": "4-CHLORO-2-(CHLORO-2-THIENYLMETHYLENE)BUTYRALDEHYDE", "inchikey": "QXEFQLSTMWQGGF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8Cl2OS/c10-4-3-7(6-12)9(11)8-2-1-5-13-8/h1-2,5-6H,3-4H2", "smiles": "O=CC(=C(Cl)C=1SC=CC1)CCCl"}, {"compound_id": 3207691, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 12 EO", "inchikey": "BPBKIWGIXXPMKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H84O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-43-20-22-45-24-26-47-28-30-49-32-34-51-36-38-53-40-41-54-39-37-52-35-33-50-31-29-48-27-25-46-23-21-44-19-17-42/h42H,2-41H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3457649, "pref_name": "N-ETHYL-5-(NAPHTHALEN-1-YL)-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "CJXVQCHMFCTJCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4S/c1-2-22-21(26)25-20(14-19(24-25)18-12-5-6-13-23-18)17-11-7-9-15-8-3-4-10-16(15)17/h3-13,20H,2,14H2,1H3,(H,22,26)", "smiles": "CCNC(=S)N1N=C(CC1c2cccc3ccccc23)c4ccccn4"}, {"compound_id": 3457349, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-2-FLUOBENZENE SULFONAMIDE", "inchikey": "DNLBIIFKNFZSAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23F2N3O5S/c23-15-5-7-17(8-6-15)32-14-13-27-20(28)22(25-21(27)29)11-9-16(10-12-22)26-33(30,31)19-4-2-1-3-18(19)24/h1-8,16,26H,9-14H2,(H,25,29)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NS(=O)(=O)c4ccccc4F)C2=O)cc1"}, {"compound_id": 3225975, "pref_name": "ACETAMIDE, N-[3-[BIS(2-HYDROXYETHYL)AMINO]-4-ETHOXYPHENYL]-", "inchikey": "NYYMEJVPXASCKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O4/c1-3-20-14-5-4-12(15-11(2)19)10-13(14)16(6-8-17)7-9-18/h4-5,10,17-18H,3,6-9H2,1-2H3,(H,15,19)", "smiles": "CCOc1c(cc(NC(=O)C)cc1)N(CCO)CCO"}, {"compound_id": 3207804, "pref_name": "2-(CHLOROMETHYL)-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "JKGLRGGCGUQNEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2", "smiles": "ClCN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3256933, "pref_name": "2-(2-{5-[5-(AZEPAN-1-YLMETHYL)-2-THIENYL]-1,2,4-OXADIAZOL-3-YL}ETHYL)-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "QUKKMGJVXHURCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N4O3S/c28-22-17-7-3-4-8-18(17)23(29)27(22)14-11-20-24-21(30-25-20)19-10-9-16(31-19)15-26-12-5-1-2-6-13-26/h3-4,7-10H,1-2,5-6,11-15H2", "smiles": "C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O"}, {"compound_id": 3224958, "pref_name": "BROMODRAGONFLY", "inchikey": "GIKPTWKWYXCBEC-SSDOTTSWSA-N", "inchi": "InChI=1S/C13H12BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h2-5,7H,6,15H2,1H3/t7-/m1/s1", "smiles": "C[C@@H](N)Cc1c2ccoc2c(Br)c2ccoc12"}, {"compound_id": 3234397, "pref_name": "3P-OXOHEXOBARBITAL", "inchikey": "JLDHHLBFGIBRGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6H,3-5H2,1-2H3,(H,13,16,18)", "smiles": "CC1(C2=CC(=O)CCC2)C(=NC(=O)N(C)C1=O)O"}, {"compound_id": 3211939, "pref_name": "2,6-DIMETHYL-5-(2-METHYLPROPOXYCARBONYL)-4-(2-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLIC ACID", "inchikey": "DQPHLBVFFWESCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O6/c1-10(2)9-27-19(24)16-12(4)20-11(3)15(18(22)23)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,10,17,20H,9H2,1-4H3,(H,22,23)", "smiles": "CC(C)COC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)O)C"}, {"compound_id": 3219463, "pref_name": "1H-IMIDAZOLE, 2-METHYL-4-NITRO-", "inchikey": "FFYTTYVSDVWNMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)", "smiles": "Cc1ncc([nH]1)[N+]([O-])=O"}, {"compound_id": 3456308, "pref_name": "2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)-N-(2-(ETHYLAMINO)-2-OXOETHYL)PROPANAMIDE", "inchikey": "IQNJXCCJDWALSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19Cl2N3O4/c1-3-21-16(24)10-22-17(25)11(2)26-13-4-6-14(7-5-13)27-18-15(20)8-12(19)9-23-18/h4-9,11H,3,10H2,1-2H3,(H,21,24)(H,22,25)", "smiles": "CCNC(=O)CNC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 3201519, "pref_name": "DISODIUM 7,7'-[AZOBIS(4,1-PHENYLENECARBONYLIMINO)]BIS[4-HYDROXY-3-[[2-HYDROXY-5-(METHYLSULPHONYL)PHENYL]AZO]NAPHTHALENE-2-SULPHONATE]", "inchikey": "QCVPKTQGWIBKJI-UHFFFAOYSA-L", "inchi": "InChI=1/C48H36N8O16S4.2Na/c1-73(63,64)33-13-17-39(57)37(23-33)53-55-43-41(75(67,68)69)21-27-19-31(11-15-35(27)45(43)59)49-47(61)25-3-7-29(8-4-25)51-52-30-9-5-26(6-10-30)48(62)50-32-12-16-36-28(20-32)22-42(76(70,71)72)44(46(36)60)56-54-38-24-34(74(2,65)66)14-18-40(38)58;;/h3-24,57-60H,1-2H3,(H,49,61)(H,50,62)(H,67,68,69)(H,70,71,72);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC(=CC=C3O)S(=O)(=O)C)C2O)S(=O)(=O)[O-])C4=CC=C(N=NC5=CC=C(C=C5)C(=O)NC=6C=CC=7C(C6)=CC(=C(N=NC8=CC(=CC=C8O)S(=O)(=O)C)C7O)S(=O)(=O)[O-])C=C4"}, {"compound_id": 2318832, "pref_name": "BRILACIDIN TETRAHYDROCHLORIDE", "inchikey": "QTHBCQCKYVOFDR-PIJQHSLXSA-N", "inchi": "InChI=1S/C40H50F6N14O6.4ClH/c41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50;;;;/h13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54);4*1H/t23-,24-;;;;/m1..../s1", "smiles": "Cl.Cl.Cl.Cl.N=C(N)NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=N)N)c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1"}, {"compound_id": 3456203, "pref_name": "5-METHYL-2-NITROPHENYL DIMETHYLCARBAMATE", "inchikey": "QYIVAVKMLTZYKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4/c1-7-4-5-8(12(14)15)9(6-7)16-10(13)11(2)3/h4-6H,1-3H3", "smiles": "CN(C)C(=O)Oc1cc(C)ccc1[N+](=O)[O-]"}, {"compound_id": 3441297, "pref_name": "N-(4-CHLORO-6-METHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "WWDDLXDVTNFJNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27ClN4O5S/c1-28-16-12-15(19)20-17(21-16)22-18(25)23-29(26,27)14-11-9-7-5-3-2-4-6-8-10-13(14)24/h12,14H,2-11H2,1H3,(H2,20,21,22,23,25)", "smiles": "COc1cc(Cl)nc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)n1"}, {"compound_id": 3222604, "pref_name": "ETHYL 4-ACETYLPHENYLACETATE", "inchikey": "UYKWAZSTKGYKOG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O3/c1-3-15-12(14)8-10-4-6-11(7-5-10)9(2)13/h4-7H,3,8H2,1-2H3", "smiles": "O=C(OCC)CC1=CC=C(C=C1)C(=O)C"}, {"compound_id": 3449548, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(3-ETHOXYPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "OEYTVKNAQHKHFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F2NO2/c1-2-21-12-6-3-5-11(9-12)15-10-22-17(20-15)16-13(18)7-4-8-14(16)19/h3-9,15H,2,10H2,1H3", "smiles": "CCOc1cccc(c1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3239691, "pref_name": "N,N-DIBUTYL-2-CHLORO-4-NITROANILINE", "inchikey": "QMRCMQGZXWYYIP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21ClN2O2/c1-3-5-9-16(10-6-4-2)14-8-7-12(17(18)19)11-13(14)15/h7-8,11H,3-6,9-10H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(C(Cl)=C1)N(CCCC)CCCC"}, {"compound_id": 3249113, "pref_name": "3,4-DIHYDROXY-4-(1-HYDROXY-4-METHYLPENT-3-ENYL)-5-(3-METHYLBUT-2-ENYL)-2-(3-METHYL-1-OXOBUTYL)CYCLOPENT-2-EN-1-ONE", "inchikey": "LOONUJJGHHFUCE-UHFFFAOYSA-N", "inchi": "InChI=1/C21H32O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,17,23,25-26H,9-11H2,1-6H3", "smiles": "O=C(C=1C(=O)C(CC=C(C)C)C(O)(C1O)C(O)CC=C(C)C)CC(C)C"}, {"compound_id": 3447209, "pref_name": "METHYL 1-(2-(3,5-DICHLOROPHENYL)PROPAN-2-YL)-3-(2-FLUOROPHENYL)-4-METHYL-2-OXO-2,3-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "JXKYJEZBVWCJEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl2FNO3/c1-13-12-26(21(2,3)14-9-15(23)11-16(24)10-14)19(27)22(13,20(28)29-4)17-7-5-6-8-18(17)25/h5-12H,1-4H3", "smiles": "COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C)c3ccccc3F"}, {"compound_id": 3428967, "pref_name": "2-(2,5-DI(AZIRIDIN-1-YL)-4-BROMO-3,6-DIOXOCYCLOHEXA-1,4-DIENYL)ETHYL CARBAMATE ", "inchikey": "YYSNCOVRWLBFEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14BrN3O4/c14-8-10(17-4-5-17)11(18)7(1-6-21-13(15)20)9(12(8)19)16-2-3-16/h1-6H2,(H2,15,20)", "smiles": "NC(=O)OCCC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)Br"}, {"compound_id": 3214716, "pref_name": "6-(1,1-DIMETHYLETHYL)-4,4A,5,6,7,8-HEXAHYDRO-4-METHYLNAPHTHALEN-2(3H)-ONE", "inchikey": "NPEWVIACCSYRRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-10-7-13(16)8-11-5-6-12(9-14(10)11)15(2,3)4/h8,10,12,14H,5-7,9H2,1-4H3", "smiles": "O=C1C=C2CCC(CC2C(C)C1)C(C)(C)C"}, {"compound_id": 3200730, "pref_name": "3-ETHYL-2-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)-2-METHYLPROP-1-ENYL]BENZOTHIAZOLIUM P-TOLUENESULPHONATE", "inchikey": "PVRZIWDHDSZPFF-UHFFFAOYSA-M", "inchi": "InChI=1/C22H23N2S2.C7H8O3S/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22;1-6-2-4-7(5-3-6)11(8,9)10/h6-15H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "[O-]S(=O)(=O)c1ccc(C)cc1.CC[n+]3c4ccccc4sc3C=C(C)C=C2Sc1ccccc1N2CC"}, {"compound_id": 3460019, "pref_name": "(2Z,4Z)-N-(4-FUOROPHENYL)-8-METHOXY-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "QURHTZRLFFSFSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13FN4OS/c1-24-15-6-7-16-11(9-15)8-12-10-20-23-18(25-17(12)22-16)21-14-4-2-13(19)3-5-14/h2-10H,1H3,(H,21,23)", "smiles": "COc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4ccc(F)cc4"}, {"compound_id": 3218984, "pref_name": "3,4-DIHYDROXY-5-(3-METHYLBUT-2-ENYL)-2-(3-METHYL-1-OXOBUTYL)-4-(4-METHYL-1-OXOPENT-3-ENYL)CYCLOPENT-2-EN-1-ONE", "inchikey": "QARXXMMQVDCYGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3", "smiles": "O=C(C=1C(=O)C(CC=C(C)C)C(O)(C(=O)CC=C(C)C)C1O)CC(C)C"}, {"compound_id": 3204423, "pref_name": "TIZOPROLIC ACID", "inchikey": "IOSZDNOGOPHEPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2S/c1-2-3-6-8-4-5(11-6)7(9)10/h4H,2-3H2,1H3,(H,9,10)", "smiles": "CCCc1sc(cn1)C(O)=O"}, {"compound_id": 3449502, "pref_name": "(R)-1-(4-IODOPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "FZBYEKLYNBMNJI-LLVKDONJSA-N", "inchi": "InChI=1S/C15H15IN2O/c1-11(12-5-3-2-4-6-12)17-15(19)18-14-9-7-13(16)8-10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccc(I)cc1)c2ccccc2"}, {"compound_id": 3456736, "pref_name": "(S)-6-CYANOMETHYLOXY-2,3-DIMETHOXYPHENANTHRO[9,10-B]INDOLIZIDINE", "inchikey": "ZDGNASNZJSBUHL-HNNXBMFYSA-N", "inchi": "InChI=1S/C24H24N2O3/c1-27-23-12-20-18-10-15-4-3-8-26(15)14-22(18)17-6-5-16(29-9-7-25)11-19(17)21(20)13-24(23)28-2/h5-6,11-13,15H,3-4,8-10,14H2,1-2H3/t15-/m0/s1", "smiles": "COc1cc2c3C[C@@H]4CCCN4Cc3c5ccc(OCC#N)cc5c2cc1OC"}, {"compound_id": 3431154, "pref_name": "(S)-3-AMINO-1-(4-BROMOPHENYL)-4-(1H-IMIDAZOL-4-YL)BUTAN-2-ONE DIHYDROCHLORIDE", "inchikey": "AMSWOVQUQRQFMP-LTCKWSDVSA-N", "inchi": "InChI=1S/C13H14BrN3O.2ClH/c14-10-3-1-9(2-4-10)5-13(18)12(15)6-11-7-16-8-17-11;;/h1-4,7-8,12H,5-6,15H2,(H,16,17);2*1H/t12-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc2ccc(Br)cc2"}, {"compound_id": 3449683, "pref_name": "3,6-O,ODIBENZOYL-3-DETIGLOYL-2-HYDROXYISOSWIETENINE", "inchikey": "STBHGBQFOUNVID-HRKKOSIDSA-N", "inchi": "InChI=1S/C41H42O11/c1-38(2)31(30(34(43)48-5)35(44)50-24-12-8-6-9-13-24)40(4)27-16-18-39(3)28(20-29(42)52-33(39)23-17-19-49-22-23)26(27)21-41(47,37(40)46)32(38)36(45)51-25-14-10-7-11-15-25/h6-15,17,19,21-22,27-28,30-33,47H,16,18,20H2,1-5H3/t27-,28-,30+,31-,32-,33-,39+,40+,41+/m0/s1", "smiles": "COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](C(=O)Oc2ccccc2)[C@]3(O)C=C4[C@@H]5CC(=O)O[C@@H](c6cocc6)[C@]5(C)CC[C@@H]4[C@@]1(C)C3=O)C(=O)Oc7ccccc7"}, {"compound_id": 3207192, "pref_name": "BENZENESULFONAMIDE, 3-AMINO-4-HYDROXY-N-(1-METHYLETHYL)-", "inchikey": "FTKHOHJWUYHTPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3S/c1-6(2)11-15(13,14)7-3-4-9(12)8(10)5-7/h3-6,11-12H,10H2,1-2H3", "smiles": "CC(C)NS(=O)(=O)c1cc(N)c(O)cc1"}, {"compound_id": 3193498, "pref_name": "2,3,4-TRIMETHYLANILINE", "inchikey": "RLIPQCDHACHPJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-6-4-5-9(10)8(3)7(6)2/h4-5H,10H2,1-3H3", "smiles": "Cc1ccc(N)c(C)c1C"}, {"compound_id": 3444330, "pref_name": "2-(((1R,4AS,10AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)METHYL)FURAN", "inchikey": "DWBDZZUMZBTVEC-RBZQAINGSA-N", "inchi": "InChI=1S/C24H32O/c1-17(2)18-8-10-21-19(15-18)9-11-22-23(3,12-6-13-24(21,22)4)16-20-7-5-14-25-20/h5,7-8,10,14-15,17,22H,6,9,11-13,16H2,1-4H3/t22-,23+,24+/m0/s1", "smiles": "CC(C)c1ccc2c(CC[C@H]3[C@@](C)(Cc4occc4)CCC[C@]23C)c1"}, {"compound_id": 3258506, "pref_name": "[4-[[4-(DIMETHYLAMINO)PHENYL][4-[ETHYL(3-SULPHONATOBENZYL)AMINO]PHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE](ETHYL)(3-SULPHONATOBENZYL)AMMONIUM, SODIUM SALT", "inchikey": "AXMCIYLNKNGNOT-UHFFFAOYSA-M", "inchi": "InChI=1/C39H41N3O6S2.Na/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C(C1)CN(C2=CC=C(C=C2)C(C3=CC=C(C=C3)N(C)C)=C4C=CC(C=C4)=[N+](CC5=CC=CC(=C5)S(=O)(=O)[O-])CC)CC"}, {"compound_id": 3458655, "pref_name": "1-METHOXY-4-METHYLANTHRAQUINONE", "inchikey": "WYBJXCQINMNCRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-9-7-8-12(19-2)14-13(9)15(17)10-5-3-4-6-11(10)16(14)18/h3-8H,1-2H3", "smiles": "COc1ccc(C)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3233302, "pref_name": "3-IODO-1,2-PROPANEDIOL", "inchikey": "GLJRUXJFSCIQFV-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H7IO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1", "smiles": "OCC(O)CI"}, {"compound_id": 3210005, "pref_name": "2-DEOXY-L-RIBOSE", "inchikey": "ZVQAVWAHRUNNPG-WISUUJSJSA-N", "inchi": "InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5+/m1/s1", "smiles": "O[C@@H]1C[C@@H](O)[C@@H](O)CO1"}, {"compound_id": 3219471, "pref_name": "1,3-BUTANEDIONE, 1-(2-FURANYL)-", "inchikey": "GPYKJDYMMUIUFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3", "smiles": "CC(=O)CC(=O)c1ccco1"}, {"compound_id": 3260934, "pref_name": "HEPTAMETHYLENEIMINE", "inchikey": "QXNDZONIWRINJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2", "smiles": "C1CCCNCCC1"}, {"compound_id": 3245806, "pref_name": "BENZONITRILE, 4-CHLORO-3,5-DINITRO-", "inchikey": "SCGDEDHSPCXGEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H", "smiles": "[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C#N"}, {"compound_id": 3208651, "pref_name": "FURAN, 3-METHYL-2-(3-METHYL-2-BUTENYL)-", "inchikey": "UTSGPHXOHJSDBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6-7H,5H2,1-3H3", "smiles": "CC(C)=CCc1occc1C;CC1=C(OC=C1)CC=C(C)C"}, {"compound_id": 3224118, "pref_name": "N-(3-PYRIDINYL)BENZENESULFON-AMIDE", "inchikey": "UFVHQLOWDFKPIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O2S/c14-16(15,11-6-2-1-3-7-11)13-10-5-4-8-12-9-10/h1-9,13H", "smiles": "O=[S](=O)(Nc1cccnc1)c2ccccc2"}, {"compound_id": 3452705, "pref_name": "1-(4'-O-BETA-D-GLUCOPYRANOSYLOXY-2'-HYDROXYPHENYL)-3-FURYLPROPANE-1,3-DIONE", "inchikey": "MGVRRXIGNJEIBF-UJWQCDCRSA-N", "inchi": "InChI=1S/C19H20O10/c20-8-15-16(24)17(25)18(26)19(29-15)28-9-3-4-10(11(21)6-9)12(22)7-13(23)14-2-1-5-27-14/h1-6,15-21,24-26H,7-8H2/t15-,16-,17+,18-,19-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2ccc(C(=O)CC(=O)c3occc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3259069, "pref_name": "GIGACTONINE", "inchikey": "DKODPYKVVJKLFU-HFHZHQIESA-N", "inchi": "InChI=1S/C24H39NO7/c1-5-25-10-21(11-26)7-6-15(27)23-13-8-12-14(30-2)9-22(28,16(13)17(12)31-3)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17?,18-,19+,20?,21+,22-,23+,24-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)O)CO"}, {"compound_id": 3434548, "pref_name": "N-(1-(3-CHLOROPHENYL)-2-(CYCLOHEXYLAMINO)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "BIJSPMSOFUJVPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClFN4O2S/c1-15-11-12-20(14-21(15)27)31(25(33)22-16(2)34-30-29-22)23(17-7-6-8-18(26)13-17)24(32)28-19-9-4-3-5-10-19/h6-8,11-14,19,23H,3-5,9-10H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3cccc(Cl)c3)C(=O)c4nnsc4C"}, {"compound_id": 3258708, "pref_name": "ACETAMIDE, N-[3-[(2-CYANOETHYL)ETHYLAMINO]-4-METHOXYPHENYL]-", "inchikey": "GMJYHCWSTTTWRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O2/c1-4-17(9-5-8-15)13-10-12(16-11(2)18)6-7-14(13)19-3/h6-7,10H,4-5,9H2,1-3H3,(H,16,18)", "smiles": "CCN(CCC#N)c1cc(NC(=O)C)ccc1OC"}, {"compound_id": 3450450, "pref_name": "1-(4-FLUOROPHENYL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "AOINTYAZKYYNGN-NYYWCZLTSA-N", "inchi": "InChI=1S/C16H13FO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(F)cc2)cc1"}, {"compound_id": 3248924, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-HEXADECAOXAOCTAPENTACONTAN-1-OL", "inchikey": "GFLNLZXHJBTTAG-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3215900, "pref_name": "ETHANOL, 2,2'-[[3-CHLORO-4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL]IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "MWYXQLHONLIBGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19Cl3N4O6/c1-12(28)32-7-5-26(6-8-33-13(2)29)14-3-4-19(16(21)9-14)24-25-20-17(22)10-15(27(30)31)11-18(20)23/h3-4,9-11H,5-8H2,1-2H3", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cc(Cl)c(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3441682, "pref_name": "CARBAMOTHIOIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,S-BUTYL ESTER", "inchikey": "NTLMQMFVZSFMQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O2S2/c1-2-3-4-14-8(13)9-7(12)6-5-15-11-10-6/h5H,2-4H2,1H3,(H,9,12,13)", "smiles": "CCCCSC(=O)NC(=O)c1csnn1"}, {"compound_id": 3444418, "pref_name": "2-(2-AMINO-9-(PHENYLSULFONYL)-9H-PURIN-6-YLAMINO)-N-(6-NITROBENZO[D]THIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "UEEXZLBYQQSJMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N10O5S3/c22-19-27-17(16-18(28-19)30(10-24-16)39(35,36)12-4-2-1-3-5-12)23-9-15(32)26-20(37)29-21-25-13-7-6-11(31(33)34)8-14(13)38-21/h1-8,10H,9H2,(H3,22,23,27,28)(H2,25,26,29,32,37)", "smiles": "Nc1nc(NCC(=O)NC(=S)Nc2nc3ccc(cc3s2)[N+](=O)[O-])c4ncn(c4n1)S(=O)(=O)c5ccccc5"}, {"compound_id": 3261923, "pref_name": "4-METHYL-1-PROPYLQUINOLINIUM IODIDE", "inchikey": "ZMIVZHDLXLEFSE-UHFFFAOYSA-M", "inchi": "InChI=1/C13H16N.HI/c1-3-9-14-10-8-11(2)12-6-4-5-7-13(12)14;/h4-8,10H,3,9H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=CC=2C(C1)=C(C=C[N+]2CCC)C"}, {"compound_id": 3426659, "pref_name": "2-PYRROLIDONE", "inchikey": "HNJBEVLQSNELDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)", "smiles": "O=C1CCCN1"}, {"compound_id": 3227551, "pref_name": "GLYCINE, N-(2-ETHOXY-2-OXOETHYL)-, ETHYL ESTER", "inchikey": "LJDNMOCAQVXVKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO4/c1-3-12-7(10)5-9-6-8(11)13-4-2/h9H,3-6H2,1-2H3", "smiles": "CCOC(=O)CNCC(=O)OCC"}, {"compound_id": 3244963, "pref_name": "TRINEXAPAC", "inchikey": "DFFWZNDCNBOKDI-KTKRTIGZSA-N", "inchi": "InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-", "smiles": "OC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1"}, {"compound_id": 3440007, "pref_name": "2-[4-(4-METHYLPHENYLACETAMIDO)PHENYL]BENZOTHIAZOLE", "inchikey": "HIKBYDLABOMECE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2OS/c1-15-6-8-16(9-7-15)14-21(25)23-18-12-10-17(11-13-18)22-24-19-4-2-3-5-20(19)26-22/h2-13H,14H2,1H3,(H,23,25)", "smiles": "Cc1ccc(CC(=O)Nc2ccc(cc2)c3nc4ccccc4s3)cc1"}, {"compound_id": 3439618, "pref_name": "1,1'-(1,4-PHENYLENE)BIS(3-(2-HYDROXYPHENYL)PROP-2-EN-1-ONE)", "inchikey": "GQUSGIRFHDACDE-WXUKJITCSA-N", "inchi": "InChI=1S/C24H18O4/c25-21-7-3-1-5-17(21)13-15-23(27)19-9-11-20(12-10-19)24(28)16-14-18-6-2-4-8-22(18)26/h1-16,25-26H/b15-13+,16-14+", "smiles": "Oc1ccccc1\\C=C\\C(=O)c2ccc(cc2)C(=O)\\C=C\\c3ccccc3O"}, {"compound_id": 3204875, "pref_name": "PYRIDINE-2-METHANOL 1-OXIDE", "inchikey": "FNHPXOZSWXLMGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c8-5-6-3-1-2-4-7(6)9/h1-4,8H,5H2", "smiles": "OCc1[n+]([O-])cccc1"}, {"compound_id": 3427184, "pref_name": "5-{4-[3-(4-PHENOXY-2-PROPYL-PHENOXY)-PROPOXY]-3-PROPYL-PHENYL}-THIAZOLIDINE-2,4-DIONE ", "inchikey": "HWZLQPWBZNJEHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33NO5S/c1-3-9-21-19-23(28-29(32)31-30(33)37-28)13-15-26(21)34-17-8-18-35-27-16-14-25(20-22(27)10-4-2)36-24-11-6-5-7-12-24/h5-7,11-16,19-20,28H,3-4,8-10,17-18H2,1-2H3,(H,31,32,33)", "smiles": "CCCc1cc(Oc2ccccc2)ccc1OCCCOc3ccc(cc3CCC)C4SC(=O)NC4=O"}, {"compound_id": 3223027, "pref_name": "2-METHYLDECYL ACRYLATE", "inchikey": "OVZNCXVUIWIDLP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-4-6-7-8-9-10-11-13(3)12-16-14(15)5-2/h5,13H,2,4,6-12H2,1,3H3", "smiles": "O=C(OCC(C)CCCCCCCC)C=C"}, {"compound_id": 3207761, "pref_name": "ORTHOCLASE", "inchikey": "DLHONNLASJQAHX-UHFFFAOYSA-N", "inchi": "InChI=1S/Al.K.8O.3Si/q+3;+1;8*-2;3*+4", "smiles": "[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Al+3].[Si+4].[Si+4].[Si+4].[K+]"}, {"compound_id": 3193297, "pref_name": "2-METHYLANTHRAQUINONE", "inchikey": "NJWGQARXZDRHCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3", "smiles": "Cc1ccc2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 3440432, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(4-(DIMETHYLAMINO)PHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "CHEULJUMNUKSMJ-YFXKEAGHSA-N", "inchi": "InChI=1S/C29H29NO5/c1-30(2)24-15-12-21(13-16-24)14-17-28(31)22-9-7-10-25(18-22)35-19-23-8-5-6-11-26(23)27(20-33-3)29(32)34-4/h5-18,20H,19H2,1-4H3/b17-14+,27-20+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccc(cc3)N(C)C"}, {"compound_id": 3218632, "pref_name": "DICYCLOHEXYL ADIPATE", "inchikey": "UTGUHFOMNVLJSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O4/c19-17(21-15-9-3-1-4-10-15)13-7-8-14-18(20)22-16-11-5-2-6-12-16/h15-16H,1-14H2", "smiles": "O=C(CCCCC(=O)OC1CCCCC1)OC1CCCCC1"}, {"compound_id": 3454094, "pref_name": "METHYL 2-(1-(DIMETHYLAMINO)-2-TOSYLVINYL)BENZOATE", "inchikey": "GFGPOMASKCGKED-AQTBWJFISA-N", "inchi": "InChI=1S/C19H21NO4S/c1-14-9-11-15(12-10-14)25(22,23)13-18(20(2)3)16-7-5-6-8-17(16)19(21)24-4/h5-13H,1-4H3/b18-13-", "smiles": "COC(=O)c1ccccc1\\C(=C\\S(=O)(=O)c2ccc(C)cc2)\\N(C)C"}, {"compound_id": 3460646, "pref_name": "4-NITRO-N-(2-OXO-2-(PHENYLAMINO)ETHYL)BENZAMIDE", "inchikey": "VOUILHWLOKBSIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O4/c19-14(17-12-4-2-1-3-5-12)10-16-15(20)11-6-8-13(9-7-11)18(21)22/h1-9H,10H2,(H,16,20)(H,17,19)", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)NCC(=O)Nc2ccccc2"}, {"compound_id": 3244436, "pref_name": "2-AMINO-1,1,3-TRICYANOPROPENE", "inchikey": "BNHGNFYPZNDLAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N4/c7-2-1-6(10)5(3-8)4-9/h1,10H2", "smiles": "NC(=C(C#N)C#N)CC#N"}, {"compound_id": 3231852, "pref_name": "ENDOSULFAN SULFATE", "inchikey": "AAPVQEMYVNZIOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2", "smiles": "ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl"}, {"compound_id": 3229967, "pref_name": "1-(1-OXOPROPYL)-1H-IMIDAZOLE", "inchikey": "GDBUORNHWAZSNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3", "smiles": "CCC(=O)n1ccnc1"}, {"compound_id": 3242196, "pref_name": "(S)-2-BENZAMIDO-3-(P-HYDROXYPHENYL)PROPIONAMIDE", "inchikey": "QYBPBEKJXBRSGI-AWEZNQCLSA-N", "inchi": "InChI=1/C16H16N2O3/c17-15(20)14(10-11-6-8-13(19)9-7-11)18-16(21)12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H2,17,20)(H,18,21)", "smiles": "O=C(N)C(NC(=O)C=1C=CC=CC1)CC2=CC=C(O)C=C2"}, {"compound_id": 3249550, "pref_name": "N6-(1-OXOHEXADECYL)-L-LYSINE", "inchikey": "IWKZTTDNVPAHNP-FQEVSTJZSA-N", "inchi": "InChI=1/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(25)24-19-16-15-17-20(23)22(26)27/h20H,2-19,23H2,1H3,(H,24,25)(H,26,27)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O"}, {"compound_id": 3207180, "pref_name": "GUTTA-PERCHA", "inchikey": "HSOYJGBJQAKCNA-CAIKYXSQSA-N", "inchi": "InChI=1S/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,8-10,12-13,16H2,1-6H3/b18-7+,19-15+,20-14+", "smiles": "C/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)C"}, {"compound_id": 3447197, "pref_name": "DIHYDROISOCOUMARIN", "inchikey": "LHROABAUHBYOHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28O8/c1-13(2)6-7-16-10-17(8-9-18(16)26)23(28)32-12-25(30)15(4)21-14(3)20(31-5)11-19(27)22(21)24(29)33-25/h6,8-11,15,26-27,30H,7,12H2,1-5H3", "smiles": "COc1cc(O)c2C(=O)OC(O)(COC(=O)c3ccc(O)c(CC=C(C)C)c3)C(C)c2c1C"}, {"compound_id": 3239643, "pref_name": "TRICAPRYLIN", "inchikey": "VLPFTAMPNXLGLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3", "smiles": "CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC"}, {"compound_id": 3445256, "pref_name": "DIETHYL 2-(2-OXOPROPYL)-1H-BENZO[D]IMIDAZOLE-1,3(2H)-DICARBOXYLATE", "inchikey": "GYEZTLDNKORPAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O5/c1-4-22-15(20)17-12-8-6-7-9-13(12)18(16(21)23-5-2)14(17)10-11(3)19/h6-9,14H,4-5,10H2,1-3H3", "smiles": "CCOC(=O)N1C(CC(=O)C)N(C(=O)OCC)c2ccccc12"}, {"compound_id": 3432882, "pref_name": "(S)-3-BENZYLPIPERAZINE-2,5-DIONE ", "inchikey": "UZOJHXFWJFSFAI-VIFPVBQESA-N", "inchi": "InChI=1S/C11H12N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14)/t9-/m0/s1", "smiles": "O=C1CNC(=O)[C@H](Cc2ccccc2)N1"}, {"compound_id": 3212781, "pref_name": "4-(N-METHYL-N-OCTADECYLAMINO)-3-AMINOBENZOIC ACID", "inchikey": "KUUQXKLQMIXMMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(2)25-20-19-23(26(29)30)22-24(25)27/h19-20,22H,3-18,21,27H2,1-2H3,(H,29,30)", "smiles": "CCCCCCCCCCCCCCCCCCN(C)c1c(N)cc(cc1)C(=O)O"}, {"compound_id": 3242354, "pref_name": "4-METHOXYPENT-3-EN-2-ONE", "inchikey": "CDWAKLKSWYVUSL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c1-5(7)4-6(2)8-3/h4H,1-3H3", "smiles": "O=C(C=C(OC)C)C"}, {"compound_id": 3235345, "pref_name": "(2-ETHYL-6-METHYLANILINO)(OXO)ACETIC ACID", "inchikey": "SAWXESXDACFEPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-3-8-6-4-5-7(2)9(8)12-10(13)11(14)15/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15)", "smiles": "CCc1cccc(C)c1NC(=O)C(O)=O"}, {"compound_id": 3436671, "pref_name": "5-METHYL-N-PHENYL-5H-INDOLO[2,3-B]QUINOLIN-11-AMINE", "inchikey": "SAMIUTCECPIVQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N3/c1-25-19-14-8-6-12-17(19)21(23-15-9-3-2-4-10-15)20-16-11-5-7-13-18(16)24-22(20)25/h2-14,23H,1H3", "smiles": "Cn1c2ccccc2c(Nc3ccccc3)c4c5ccccc5nc14"}, {"compound_id": 3453886, "pref_name": "1-(2,4-DICHLOROBENZYL)-2-PHENYL-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "HOUYTQNSWVPVQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2N2/c17-14-7-6-13(15(18)10-14)11-20-9-8-19-16(20)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2", "smiles": "Clc1ccc(CN2CCN=C2c3ccccc3)c(Cl)c1"}, {"compound_id": 3232316, "pref_name": "2-(CHLOROMETHYL)TETRAHYDROFURAN", "inchikey": "IVJLGIMHHWKRAN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9ClO/c6-4-5-2-1-3-7-5/h5H,1-4H2", "smiles": "ClCC1OCCC1"}, {"compound_id": 3460072, "pref_name": "7'-AMINO-1-(10-BROMODECYL)-2,2',4'-TRIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE", "inchikey": "QZZPVRJNAKMNKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28BrN5O4/c26-13-9-5-3-1-2-4-6-10-14-31-18-12-8-7-11-16(18)25(23(31)33)17(15-27)20(28)35-22-19(25)21(32)29-24(34)30-22/h7-8,11-12H,1-6,9-10,13-14,28H2,(H2,29,30,32,34)", "smiles": "NC1=C(C#N)C2(C(=O)N(CCCCCCCCCCBr)c3ccccc23)C4=C(NC(=O)NC4=O)O1"}, {"compound_id": 3254884, "pref_name": "THIOBUTABARBITAL", "inchikey": "IDELNEDBPWKHGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)", "smiles": "CCC(C)C1(CC)C(=O)NC(=S)NC1=O"}, {"compound_id": 3219628, "pref_name": "12-(METHYLAMINO)DODECANOIC ACID", "inchikey": "XTXRYZLZPWMJBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H27NO2/c1-14-12-10-8-6-4-2-3-5-7-9-11-13(15)16/h14H,2-12H2,1H3,(H,15,16)", "smiles": "CNCCCCCCCCCCCC(=O)O"}, {"compound_id": 3216617, "pref_name": "SERATRODAST", "inchikey": "ZBVKEHDGYSLCCC-SFHVURJKSA-N", "inchi": "InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)/t18-/m0/s1", "smiles": "CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)O)c2ccccc2)=C(C)C1=O"}, {"compound_id": 3460603, "pref_name": "4-(4-(3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYLTHIO)-N-CYCLOHEXYLPICOLINAMIDE", "inchikey": "VMAYQWPONVMPPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24ClF3N4OS2/c27-22-11-8-18(14-21(22)26(28,29)30)34-25(36)33-17-6-9-19(10-7-17)37-20-12-13-31-23(15-20)24(35)32-16-4-2-1-3-5-16/h6-16H,1-5H2,(H,32,35)(H2,33,34,36)", "smiles": "FC(F)(F)c1cc(NC(=S)Nc2ccc(Sc3ccnc(c3)C(=O)NC4CCCCC4)cc2)ccc1Cl"}, {"compound_id": 3433621, "pref_name": "(+/-)-TRANS-7,8-DIBROMO-CIS-4,4-DIMETHYL-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "QYTZAVAXUZOTHO-LXGUWJNJSA-N", "inchi": "InChI=1S/C10H14Br2O2/c1-10(2)6-4-8(12)7(11)3-5(6)9(13)14-10/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1", "smiles": "CC1(C)OC(=O)[C@H]2C[C@@H](Br)[C@H](Br)C[C@@H]12"}, {"compound_id": 3201149, "pref_name": "MORPHINONE", "inchikey": "PFBSOANQDDTNGJ-YNHQPCIGSA-N", "inchi": "InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1", "smiles": "CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=CC4=O)ccc5O"}, {"compound_id": 3431957, "pref_name": "SID4251174 ", "inchikey": "SXELSOZGQKZOPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O/c17-16-18-13(11-6-2-1-3-7-11)10-14(19-16)12-8-4-5-9-15(12)20/h1-10,20H,(H2,17,18,19)", "smiles": "Nc1nc(cc(n1)c2ccccc2O)c3ccccc3"}, {"compound_id": 3259977, "pref_name": "[2-(M-TOLYL)-1,3-DIOXOLAN-4-YL]METHANOL", "inchikey": "XLVLEVXYDLRZDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-8-3-2-4-9(5-8)11-13-7-10(6-12)14-11/h2-5,10-12H,6-7H2,1H3", "smiles": "Cc1cccc(c1)C2OCC(O2)CO"}, {"compound_id": 3457748, "pref_name": "6-METHOXY-1'-(((R)-TETRAHYDROFURAN-2-YL)METHYL)-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-ONE", "inchikey": "UQCNCMBVLQJSQL-RBFZIWAESA-N", "inchi": "InChI=1S/C21H21NO4/c1-24-14-8-9-17-19(11-14)26-13-21(17)16-6-2-3-7-18(16)22(20(21)23)12-15-5-4-10-25-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3/t15-,21?/m1/s1", "smiles": "COc1ccc2c(OCC23C(=O)N(C[C@H]4CCCO4)c5ccccc35)c1"}, {"compound_id": 3430470, "pref_name": "SIMALIKALACTONE D", "inchikey": "OKIKYYZNNZCZRX-ZPUVFWQWSA-N", "inchi": "InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24-,25-/m1/s1", "smiles": "CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]3(C)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@H]4[C@@H](O)[C@@H]3O)C)OC1=O"}, {"compound_id": 3258116, "pref_name": "2-METHYL-4-NITROSORESORCINOL", "inchikey": "WKBLRSUVOPQYMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-4-6(9)3-2-5(8-11)7(4)10/h2-3,9-10H,1H3", "smiles": "Cc1c(O)c(ccc1O)N=O"}, {"compound_id": 3221988, "pref_name": "4-HYDROXYRETINOL", "inchikey": "IOELQUUUYMBPSA-RMWYGNQTSA-N", "inchi": "InChI=1S/C20H30O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,19,21-22H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+", "smiles": "C/C(=CC=CC(=CCO)C)/C=C/C1=C(C)C(CCC1(C)C)O"}, {"compound_id": 3428924, "pref_name": "N-((1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-6-BUTYL-2-OXO-1,2-DIHYDROPYRIDIN-3-YL)METHYL)-N-METHYLMETHANESULFONAMIDE ", "inchikey": "GAOZGMHPQQMRHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30N6O3S/c1-4-5-8-22-16-15-21(18-31(2)36(3,34)35)26(33)32(22)17-19-11-13-20(14-12-19)23-9-6-7-10-24(23)25-27-29-30-28-25/h6-7,9-16H,4-5,8,17-18H2,1-3H3,(H,27,28,29,30)", "smiles": "CCCCC1=CC=C(CN(C)S(=O)(=O)C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3228229, "pref_name": "ETHYLPHENYLACETYLUREA", "inchikey": "AJOQSQHYDOFIOX-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)/t9-/m0/s1", "smiles": "CCC(C(=O)NC(=O)N)c1ccccc1"}, {"compound_id": 3437009, "pref_name": "5-(3,4-DIMETHOXYPHENYL)-3-(4-MORPHOLINOPHENYL)-1-PROPANOYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "OTDJXAUVSKUCAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N3O4/c1-4-24(28)27-21(18-7-10-22(29-2)23(15-18)30-3)16-20(25-27)17-5-8-19(9-6-17)26-11-13-31-14-12-26/h5-10,15,21H,4,11-14,16H2,1-3H3", "smiles": "CCC(=O)N1N=C(CC1c2ccc(OC)c(OC)c2)c3ccc(cc3)N4CCOCC4"}, {"compound_id": 3433132, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-PHENYLETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "STFLBSVRMIRDPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27FN4O2S/c1-16-13-14-20(15-21(16)26)30(25(32)23-17(2)28-29-33-23)22(18-9-5-3-6-10-18)24(31)27-19-11-7-4-8-12-19/h3,5-6,9-10,13-15,19,22H,4,7-8,11-12H2,1-2H3,(H,27,31)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccccc3)C(=O)c4snnc4C"}, {"compound_id": 3240803, "pref_name": "3-BROMOMETHOXYPHENOL", "inchikey": "DWDIVJYNSCPODR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7BrO2/c8-5-10-7-3-1-2-6(9)4-7/h1-4,9H,5H2", "smiles": "BrCOC=1C=CC=C(O)C1"}, {"compound_id": 3439290, "pref_name": "1-(2,3-DICHLOROPHENYL)-3-(2,5-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "UBSUSWOKBGSRHS-SOFGYWHQSA-N", "inchi": "InChI=1S/C17H14Cl2O3/c1-21-12-7-9-16(22-2)11(10-12)6-8-15(20)13-4-3-5-14(18)17(13)19/h3-10H,1-2H3/b8-6+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2cccc(Cl)c2Cl)c1"}, {"compound_id": 3212511, "pref_name": "7-[2-[[2-(3,4-DIHYDROXYPHENYL)-2-OXOETHYL](PHENYLMETHYL)AMINO]ETHYL]-3,7-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE MONOHYDROCHLORIDE", "inchikey": "MMEIKUJPOXZQFE-UHFFFAOYSA-N", "inchi": "InChI=1/C24H25N5O5.ClH/c1-26-22-21(23(33)27(2)24(26)34)29(15-25-22)11-10-28(13-16-6-4-3-5-7-16)14-20(32)17-8-9-18(30)19(31)12-17;/h3-9,12,15,30-31H,10-11,13-14H2,1-2H3;1H", "smiles": "Cl.O=C1C2=C(N=CN2CCN(CC(=O)C3=CC=C(O)C(O)=C3)CC=4C=CC=CC4)N(C(=O)N1C)C"}, {"compound_id": 3436035, "pref_name": "(Z)-2-(5-BROMO-1-(4-FLUOROBENZYL)-2-OXOINDOLIN-3-YLIDENE)-N-P-TOLYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "YXOQWUSJFLIZDD-MEFGMAGPSA-N", "inchi": "InChI=1S/C23H18BrFN4OS/c1-14-2-9-18(10-3-14)26-23(31)28-27-21-19-12-16(24)6-11-20(19)29(22(21)30)13-15-4-7-17(25)8-5-15/h2-12H,13H2,1H3,(H2,26,28,31)/b27-21-", "smiles": "Cc1ccc(NC(=S)N\\N=C\\2/C(=O)N(Cc3ccc(F)cc3)c4ccc(Br)cc24)cc1"}, {"compound_id": 3450800, "pref_name": "2-(4-ALLYL-2-METHOXY-PHENOXY)-6-ISOPROPYL-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "RUSUJIWSRBUIAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23O4PS/c1-5-6-15-7-9-19(20(11-15)21-4)24-25(26)22-13-17-12-16(14(2)3)8-10-18(17)23-25/h5,7-12,14H,1,6,13H2,2-4H3", "smiles": "COc1cc(CC=C)ccc1OP2(=S)OCc3cc(ccc3O2)C(C)C"}, {"compound_id": 3198622, "pref_name": "P-(1-PHENYLETHYL)PHENOL", "inchikey": "XHASMJXNUHCHBL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O/c1-11(12-5-3-2-4-6-12)13-7-9-14(15)10-8-13/h2-11,15H,1H3", "smiles": "OC1=CC=C(C=C1)C(C=2C=CC=CC2)C"}, {"compound_id": 3451617, "pref_name": "4-PHENYL-2-(BENZOYL-HYDRAZINYL)-1,3-SELENAZOLE", "inchikey": "QCCPWEJLBJURKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3OSe/c20-15(13-9-5-2-6-10-13)18-19-16-17-14(11-21-16)12-7-3-1-4-8-12/h1-11H,(H,17,19)(H,18,20)", "smiles": "O=C(NNC1=NC(=C[Se]1)c2ccccc2)c3ccccc3"}, {"compound_id": 3455826, "pref_name": "ISOTHYMOL", "inchikey": "DSTPUJAJSXTJHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)9-6-8(3)4-5-10(9)11/h4-7,11H,1-3H3", "smiles": "CC(C)c1cc(C)ccc1O"}, {"compound_id": 3225689, "pref_name": "MITOPODOZIDE", "inchikey": "CPTIBDHUFVHUJK-NZYDNVMFSA-N", "inchi": "InChI=1S/C24H30N2O8/c1-5-25-26-24(29)21-15(10-27)22(28)14-9-17-16(33-11-34-17)8-13(14)20(21)12-6-18(30-2)23(32-4)19(7-12)31-3/h6-9,15,20-22,25,27-28H,5,10-11H2,1-4H3,(H,26,29)/t15-,20+,21-,22-/m0/s1", "smiles": "CCNNC(=O)[C@H]1[C@H](CO)[C@@H](O)c2c(cc3OCOc3c2)[C@H]1c1cc(OC)c(OC)c(OC)c1"}, {"compound_id": 3252129, "pref_name": "4-(TERT-BUTYL)-A-METHYLCYCLOHEXANEPROPIONALDEHYDE", "inchikey": "NIBKYVCIGOGNON-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h10-13H,5-9H2,1-4H3", "smiles": "O=CC(C)CC1CCC(CC1)C(C)(C)C"}, {"compound_id": 3430236, "pref_name": "2-(2-(3-BROMOPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-PHENOXYPHENYL)ACETAMIDE", "inchikey": "RBNOOEXEWRRJTM-PNHLSOANSA-N", "inchi": "InChI=1S/C24H20BrN3O2S/c1-28-20(16-31-24(28)27-19-7-5-6-17(25)14-19)15-23(29)26-18-10-12-22(13-11-18)30-21-8-3-2-4-9-21/h2-14,16H,15H2,1H3,(H,26,29)/b27-24-", "smiles": "CN1C(=CS/C/1=N\\c2cccc(Br)c2)CC(=O)Nc3ccc(Oc4ccccc4)cc3"}, {"compound_id": 3238876, "pref_name": "4-(2-ACETOXYACETYL)-1,2-PHENYLENE DIACETATE", "inchikey": "VDJDMWLIQCSQON-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O7/c1-8(15)19-7-12(18)11-4-5-13(20-9(2)16)14(6-11)21-10(3)17/h4-6H,7H2,1-3H3", "smiles": "CC(=O)OCC(=O)c1ccc(OC(=O)C)c(OC(=O)C)c1"}, {"compound_id": 2126227, "pref_name": "CHLORHEXIDINE", "inchikey": "GHXZTYHSJHQHIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)", "smiles": "N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1"}, {"compound_id": 3450476, "pref_name": "3,9-DIIODO-2,8-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "YHEBFLZSIXHVEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16I2N2/c1-10-3-12-7-20-9-21(16(12)5-14(10)18)8-13-4-11(2)15(19)6-17(13)20/h3-6H,7-9H2,1-2H3", "smiles": "Cc1cc2CN3CN(Cc4cc(C)c(I)cc34)c2cc1I"}, {"compound_id": 3222590, "pref_name": "5-FLUORO-2-NITROBENZOIC ACID", "inchikey": "GHYZIXDKAPMFCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4FNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)", "smiles": "[O-]C(=O)c1cc(F)ccc1[N+]([O-])=O"}, {"compound_id": 3218939, "pref_name": "2-METHOXYCINNAMYL ACETATE", "inchikey": "MZCITWGLXKYOGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-10(13)15-9-5-7-11-6-3-4-8-12(11)14-2/h3-8H,9H2,1-2H3", "smiles": "COc1ccccc1C=CCOC(C)=O"}, {"compound_id": 3458539, "pref_name": "1-METHOXY-5-METHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "UYNVMQCMIJEKKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3S/c1-8-10(15)13-12(16)14(17-2)11(8)18-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,15,16)", "smiles": "CON1C(=O)NC(=O)C(=C1Sc2ccccc2)C"}, {"compound_id": 3429169, "pref_name": "METHYL 4-(1-ETHYL-1H-INDOL-3-YL)-2,4-DIOXOBUTANOATE ", "inchikey": "CLULSGGUQBPYDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO4/c1-3-16-9-11(10-6-4-5-7-12(10)16)13(17)8-14(18)15(19)20-2/h4-7,9H,3,8H2,1-2H3", "smiles": "CCn1cc(C(=O)CC(=O)C(=O)OC)c2ccccc12"}, {"compound_id": 3248734, "pref_name": "CARBAMOTHIOIC ACID, ETHYL-, O-(1-METHYLETHYL) ESTER", "inchikey": "KIACEOHPIRTHMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9)", "smiles": "CCNC(=S)OC(C)C"}, {"compound_id": 3448608, "pref_name": "THAXTOMIN B", "inchikey": "PCCPGPMTZJOQFC-PGRDOPGGSA-N", "inchi": "InChI=1S/C22H22N4O5/c1-24-18(11-15-13-23-16-9-6-10-17(19(15)16)26(30)31)20(27)25(2)22(29,21(24)28)12-14-7-4-3-5-8-14/h3-10,13,18,23,29H,11-12H2,1-2H3/t18-,22+/m0/s1", "smiles": "CN1[C@@H](Cc2c[nH]c3cccc(c23)[N+](=O)[O-])C(=O)N(C)[C@@](O)(Cc4ccccc4)C1=O"}, {"compound_id": 3200247, "pref_name": "HISTRELIN", "inchikey": "HHXHVIJIIXKSOE-QILQGKCVSA-N", "smiles": "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CO)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc7c[nH]cn7)NC(=O)[C@@H]8CCC(=O)N8"}, {"compound_id": 3453159, "pref_name": "N-(3-NITROBENZYLIDENE)-3,4-DIHYDRO-3-(5-(3-NITROPHENYL)-1,2,4-OXADIAZOL-3-YL)-2H-CHROMEN-2-AMINE", "inchikey": "ZNZGMMBKTGICQJ-AFUMVMLFSA-N", "inchi": "InChI=1S/C24H17N5O6/c30-28(31)18-8-3-5-15(11-18)14-25-24-20(13-16-6-1-2-10-21(16)34-24)22-26-23(35-27-22)17-7-4-9-19(12-17)29(32)33/h1-12,14,20,24H,13H2/b25-14+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\C2Oc3ccccc3CC2c4noc(n4)c5cccc(c5)[N+](=O)[O-])c1"}, {"compound_id": 3248296, "pref_name": "1,3-BENZODIOXOL-5-AMINE, N-ETHYL-", "inchikey": "FPKGTVXPIULTIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-10-7-3-4-8-9(5-7)12-6-11-8/h3-5,10H,2,6H2,1H3", "smiles": "CCNc1cc2c(OCO2)cc1"}, {"compound_id": 3206658, "pref_name": "CYCLOHEXANE, (ETHENYLOXY)-", "inchikey": "VGIYPVFBQRUBDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c1-2-9-8-6-4-3-5-7-8/h2,8H,1,3-7H2", "smiles": "C=COC1CCCCC1"}, {"compound_id": 3450046, "pref_name": "N-ETHYLAMINO-2-DEOXY-2-D-GLUCOSE", "inchikey": "CBPKXFJDLCLUHE-RTRLPJTCSA-N", "inchi": "InChI=1S/C8H17NO5/c1-2-9-5-7(12)6(11)4(3-10)14-8(5)13/h4-13H,2-3H2,1H3/t4-,5-,6-,7-,8?/m1/s1", "smiles": "CCN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O"}, {"compound_id": 3218424, "pref_name": "2-PHENYLETHYL BUTANOATE", "inchikey": "WFNDDSQUKATKNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3", "smiles": "CCCC(=O)OCCc1ccccc1"}, {"compound_id": 3199459, "pref_name": "TAZIFYLLINE", "inchikey": "JTOUASWUIMAMAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N6O3S/c1-25-21-20(22(31)26(2)23(25)32)29(17-24-21)16-18(30)15-28-12-10-27(11-13-28)9-6-14-33-19-7-4-3-5-8-19/h3-5,7-8,17-18,30H,6,9-16H2,1-2H3", "smiles": "[H+].[Cl-].CN1C(=O)N(C)c2ncn(CC(O)CN3CCN(CCCSc4ccccc4)CC3)c2C1=O"}, {"compound_id": 3200220, "pref_name": "AE0047", "inchikey": "IMQXOALIQRNPPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H42N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,36,38-39H,21-26H2,1-3H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCCc3ccc(cc3)N4CCN(CC4)C(c5ccccc5)c6ccccc6)C"}, {"compound_id": 3236010, "pref_name": "4-DIFLUOROMETHOXY-4'-FLUOROBENZOPHENONE", "inchikey": "FNQGQZGRDMENSW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9F3O2/c15-11-5-1-9(2-6-11)13(18)10-3-7-12(8-4-10)19-14(16)17/h1-8,14H", "smiles": "O=C(C1=CC=C(F)C=C1)C2=CC=C(OC(F)F)C=C2"}, {"compound_id": 3436632, "pref_name": "(2E)-3-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-1-(P-NITROPHENYL)-PROP-2-EN-1-ONE", "inchikey": "JMELVQUWGVHBIB-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H11Cl2NO4/c20-16-8-3-13(11-17(16)21)19-10-7-15(26-19)6-9-18(23)12-1-4-14(5-2-12)22(24)25/h1-11H/b9-6+", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)\\C=C\\c2oc(cc2)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3250181, "pref_name": "TRI(PROPAN-2-YL)SILYL PROP-2-ENOATE", "inchikey": "PQSIXYSSKXAOFE-UHFFFAOYSA-N", "smiles": "C(C=C)(=O)O[Si](C(C)C)(C(C)C)C(C)C"}, {"compound_id": 3247708, "pref_name": "2,5-DIMETHYLPYRIDINE", "inchikey": "XWKFPIODWVPXLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3", "smiles": "Cc1cnc(C)cc1"}, {"compound_id": 3256550, "pref_name": "PRODIAMINE", "inchikey": "RSVPPPHXAASNOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3", "smiles": "CCCN(CCC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O"}, {"compound_id": 3255101, "pref_name": "2,4-DINITROBENZOYL CHLORIDE", "inchikey": "HETVWNJEAWTHHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3ClN2O5/c8-7(11)5-2-1-4(9(12)13)3-6(5)10(14)15/h1-3H", "smiles": "[O-][N+](=O)c1cc(c(cc1)C(=O)Cl)[N+](=O)[O-]"}, {"compound_id": 3449944, "pref_name": "ETHYL 4-((6-METHOXY-2,2-DIMETHYL-2H-CHROMEN-7-YL)METHOXY)BENZOATE", "inchikey": "XMAJXGCVYJXJKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24O5/c1-5-25-21(23)15-6-8-18(9-7-15)26-14-17-13-20-16(12-19(17)24-4)10-11-22(2,3)27-20/h6-13H,5,14H2,1-4H3", "smiles": "CCOC(=O)c1ccc(OCc2cc3OC(C)(C)C=Cc3cc2OC)cc1"}, {"compound_id": 3220498, "pref_name": "ETHYL 3-(ACETOXY)ISOCROTONATE", "inchikey": "VSCUAMOPAHJJTA-AATRIKPKSA-N", "inchi": "InChI=1/C8H12O4/c1-4-11-8(10)5-6(2)12-7(3)9/h5H,4H2,1-3H3", "smiles": "CCOC(=O)C=C(/C)OC(=O)C"}, {"compound_id": 3455963, "pref_name": "4-METHYL-2-(3,4,5-TRIMETHYL-1H-PYRAZOL-1-YL)PYRIMIDINE", "inchikey": "XNHLLOLZKFKUPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4/c1-7-5-6-12-11(13-7)15-10(4)8(2)9(3)14-15/h5-6H,1-4H3", "smiles": "Cc1ccnc(n1)n2nc(C)c(C)c2C"}, {"compound_id": 3257959, "pref_name": "2-BROMO-4,6-DIFLUOROPHENOL", "inchikey": "YDRZYJATKMBSJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrF2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H", "smiles": "Oc1c(F)cc(F)cc1Br"}, {"compound_id": 3194527, "pref_name": "[(2,4-DICHLOROPHENOXY)METHYL]DIMETHYLOCTYLAMMONIUM CHLORIDE", "inchikey": "LKVRKEFXIWVRRJ-UHFFFAOYSA-M", "inchi": "InChI=1/C17H28Cl2NO.ClH/c1-4-5-6-7-8-9-12-20(2,3)14-21-17-11-10-15(18)13-16(17)19;/h10-11,13H,4-9,12,14H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC1=CC=C(OC[N+](C)(C)CCCCCCCC)C(Cl)=C1"}, {"compound_id": 3237033, "pref_name": "CLOFLUCARBAN", "inchikey": "ZFSXZJXLKAJIGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22)", "smiles": "FC(F)(F)c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1Cl"}, {"compound_id": 3221840, "pref_name": "BIS(2-HYDROXYETHYL)METHYL(3-(PERFLUOROOCTYL)-2-HYDROXYPROPYL)AMMONIUM IODIDE", "inchikey": "FLUXYIDFACKMRM-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H19F17NO3/c1-34(2-4-35,3-5-36)7-8(37)6-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8,35-37H,2-7H2,1H3/q+1", "smiles": "[I-].C[N+](CCO)(CCO)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3443637, "pref_name": "4-(2-THIOXO-1,2-DIHYDROQUINOLIN-3-YL)-3,4,7,8-TETRAHYDROQUINAZOLINE-2,5(1H,6H)-DIONE", "inchikey": "LDEJJYYZOOPTKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O2S/c21-13-7-3-6-12-14(13)15(20-17(22)19-12)10-8-9-4-1-2-5-11(9)18-16(10)23/h1-2,4-5,8,15H,3,6-7H2,(H,18,23)(H2,19,20,22)", "smiles": "O=C1NC(C2=Cc3ccccc3NC2=S)C4=C(CCCC4=O)N1"}, {"compound_id": 3453925, "pref_name": "2-(3-((2-FLUOROPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "PPBAJVSLJBOYGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FNO3/c1-19-17(20)16(21-2)13-7-5-6-12(10-13)11-22-15-9-4-3-8-14(15)18/h3-10,16H,11H2,1-2H3,(H,19,20)", "smiles": "CNC(=O)C(OC)c1cccc(COc2ccccc2F)c1"}, {"compound_id": 3245954, "pref_name": "7-ETHOXY-4-TRIFLUOROMETHYLCOUMARIN", "inchikey": "OLHOIERZAZMHGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F3O3/c1-2-17-7-3-4-8-9(12(13,14)15)6-11(16)18-10(8)5-7/h3-6H,2H2,1H3", "smiles": "CCOc1ccc2c(cc(=O)oc2c1)C(F)(F)F"}, {"compound_id": 3459801, "pref_name": "3-(4-BROMOPHENYL)-1-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "YFLUWJRKMBXCSC-XCVCLJGOSA-N", "inchi": "InChI=1S/C15H10BrNO3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(9-5-12)17(19)20/h1-10H/b10-3+", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)\\C=C\\c2ccc(Br)cc2"}, {"compound_id": 3428518, "pref_name": "4-CHLORO-2-MERCAPTO-5-METHYL-N-(TETRAHYDROPYRIMIDIN-2(1H)-YLIDENE)BENZENESULFONAMIDE ", "inchikey": "GRGAGWYKXFSYLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClN3O2S2/c1-7-5-10(9(18)6-8(7)12)19(16,17)15-11-13-3-2-4-14-11/h5-6,18H,2-4H2,1H3,(H2,13,14,15)", "smiles": "Cc1cc(c(S)cc1Cl)S(=O)(=O)NC2=NCCCN2"}, {"compound_id": 3205100, "pref_name": "5-BUTYL-2-METHYLPYRIDINE", "inchikey": "GSYSNSTWMPZEQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-3-4-5-10-7-6-9(2)11-8-10/h6-8H,3-5H2,1-2H3", "smiles": "CCCCc1cnc(C)cc1"}, {"compound_id": 3226770, "pref_name": "METHYL A-ETHYLAZIRIDINE-1-ACETATE", "inchikey": "SBVKABQEJSQEOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO2/c1-3-6(7(9)10-2)8-4-5-8/h6H,3-5H2,1-2H3", "smiles": "O=C(OC)C(N1CC1)CC"}, {"compound_id": 3253239, "pref_name": "D 970", "inchikey": "NFRPNQDSKJJQGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O3S/c19-16(17-14-7-2-1-3-8-14)18-22(20,21)15-10-9-12-5-4-6-13(12)11-15/h9-11,14H,1-8H2,(H2,17,18,19)", "smiles": "O=C(NC1CCCCC1)N[S](=O)(=O)c2ccc3CCCc3c2"}, {"compound_id": 3215221, "pref_name": "3,6,9,12,15,18,21,24,27,30-DECAOXATETRATETRACONTAN-1-OL", "inchikey": "FJGDXIUISWQNSF-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3430397, "pref_name": "ALLISAN", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2", "smiles": "Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3255591, "pref_name": "5-METHYLFURFURYL ALCOHOL", "inchikey": "VOZFDEJGHQWZHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c1-5-2-3-6(4-7)8-5/h2-3,7H,4H2,1H3", "smiles": "Cc1oc(CO)cc1"}, {"compound_id": 3237666, "pref_name": "BIS(N-HYDROXY-N-NITROSOCYCLOHEXYLAMINATO-O,O)COPPER", "inchikey": "XWSDXSDISUESDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13N2O2/c9-7-8(10)6-4-2-1-3-5-6/h6,9H,1-5H2,(H,7,10)/q+1", "smiles": "[Cu++].[O-][N-][N+](=O)C1CCCCC1.[O-][N-][N+](=O)C2CCCCC2"}, {"compound_id": 3208128, "pref_name": "DL-2-METHYLGLUTAMIC ACID", "inchikey": "QHSCIWIRXWFIGH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11NO4/c1-6(7,5(10)11)3-2-4(8)9/h2-3,7H2,1H3,(H,8,9)(H,10,11)", "smiles": "O=C(O)CCC(N)(C(=O)O)C"}, {"compound_id": 3242709, "pref_name": "2-HYDROXY-DOXEPIN", "inchikey": "JCZHLWUPQBSZCM-FRKPEAEDSA-N", "inchi": "InChI=1S/C19H21NO2/c1-20(2)11-5-7-16-17-6-3-4-8-19(17)22-13-14-9-10-15(21)12-18(14)16/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b16-7+", "smiles": "CN(C)CC/C=C/1c2ccccc2OCc2ccc(cc12)O"}, {"compound_id": 3217393, "pref_name": "9,10-ANTHRACENEDIONE, 1-HYDROXY-4-(METHYLAMINO)-", "inchikey": "CLSZOXOVVBCADB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO3/c1-16-10-6-7-11(17)13-12(10)14(18)8-4-2-3-5-9(8)15(13)19/h2-7,16-17H,1H3", "smiles": "CNc1ccc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3436451, "pref_name": "6-(2-CHLOROPHENYL)-3-[1-(4-ISOBUTYLPHENYL)ETHYL]-[1,2,4]-TRIAZOLO[3,4-B]-[1,3,4]-THIADIAZOLE", "inchikey": "QHJXSLXDDUXRLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4OS/c1-12(2)11-14-6-8-15(9-7-14)13(3)17-20-21-19-23(17)22-18(25-19)16-5-4-10-24-16/h4-10,12-13H,11H2,1-3H3", "smiles": "CC(C)Cc1ccc(cc1)C(C)c2nnc3sc(nn23)c4occc4"}, {"compound_id": 3213834, "pref_name": "3-HYDROXY-2-OCTANONE", "inchikey": "QWEHQNZGVUHHME-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h8,10H,3-6H2,1-2H3", "smiles": "CCCCCC(C(=O)C)O"}, {"compound_id": 3431418, "pref_name": "(S,E)-2-(N-(2-(3-AMINO-3-OXOPROP-1-ENYL)-4-(2-(METHYLSULFONAMIDO)-3-OXO-3-(PENTYLAMINO)PROPYL)PHENYL)-1-CARBOXYFORMAMIDO)BENZOIC ACID", "inchikey": "FSRCMOQVSVRBJH-RPAADVPWSA-N", "inchi": "InChI=1S/C27H32N4O9S/c1-3-4-7-14-29-24(33)20(30-41(2,39)40)16-17-10-12-21(18(15-17)11-13-23(28)32)31(25(34)27(37)38)22-9-6-5-8-19(22)26(35)36/h5-6,8-13,15,20,30H,3-4,7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)(H,37,38)/b13-11+/t20-/m0/s1", "smiles": "CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(\\C=C\\C(=O)N)c1)NS(=O)(=O)C"}, {"compound_id": 3220738, "pref_name": "STRONTIUM DISTEARATE", "inchikey": "FRKHZXHEZFADLA-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H36O2.Sr/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Sr+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3239305, "pref_name": "BENZENE, 1,2,4-TRICHLORO-5-(CHLOROMETHYL)-", "inchikey": "UBJKMVAYDQUJSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl4/c8-3-4-1-6(10)7(11)2-5(4)9/h1-2H,3H2", "smiles": "ClCc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 2321823, "pref_name": "TERPIN HYDRATE", "inchikey": "JGKJMBOJWVAMIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2", "smiles": "CC1(O)CCC(C(C)(C)O)CC1.O"}, {"compound_id": 3430815, "pref_name": "GERANIN B", "inchikey": "GVKLXAPXNKDQGB-TXZJYACMSA-N", "inchi": "InChI=1S/C30H24O11/c31-14-4-1-12(2-5-14)27-21(37)10-16-18(34)11-23-25(28(16)39-27)26-24-20(36)8-15(32)9-22(24)40-30(41-23,29(26)38)13-3-6-17(33)19(35)7-13/h1-9,11,21,26-27,29,31-38H,10H2/t21-,26+,27+,29+,30-/m0/s1", "smiles": "O[C@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c6ccc(O)cc6)c7ccc(O)c(O)c7"}, {"compound_id": 3432581, "pref_name": "FLUFENACET", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3", "smiles": "CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c2ccc(F)cc2"}, {"compound_id": 3427496, "pref_name": "N-(4-CYANOPHENYLCARBAMOTHIOYL)-2-(2-METHOXYPHENYL)ACETIMIDAMIDE ", "inchikey": "HOHWHJPTQQPVJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4OS/c1-22-15-5-3-2-4-13(15)10-16(19)21-17(23)20-14-8-6-12(11-18)7-9-14/h2-9H,10H2,1H3,(H3,19,20,21,23)", "smiles": "COc1ccccc1CC(=N)\\N=C(/S)\\Nc2ccc(cc2)C#N"}, {"compound_id": 3459606, "pref_name": "1-(5-(4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)-3-METHOXYPHENYL)-4,5-DIHYDRO-3-PHENYLPYRAZOL-1-YL)ETHANONE", "inchikey": "VIDYREXSIRGNCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N6O5/c1-19(35)33-26(15-25(30-33)21-6-4-3-5-7-21)22-10-13-27(28(14-22)38-2)39-18-23-17-32(31-29-23)16-20-8-11-24(12-9-20)34(36)37/h3-14,17,26H,15-16,18H2,1-2H3", "smiles": "COc1cc(ccc1OCc2cn(Cc3ccc(cc3)[N+](=O)[O-])nn2)C4CC(=NN4C(=O)C)c5ccccc5"}, {"compound_id": 3203996, "pref_name": "5,6,10,16-TETRAHYDROXY-2,3-EPOXYGRAYANOTOXAN-14-YL ACETATE (RHODOJAPONIN V)", "inchikey": "OHDPFRGZBUACTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34O7/c1-10(23)28-16-11-6-7-12-20(5,26)15-14-17(29-14)18(2,3)22(15,27)13(24)8-21(12,16)9-19(11,4)25/h11-17,24-27H,6-9H2,1-5H3", "smiles": "CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)[C@H]5[C@@H](C4(C)C)O5)O)O)C[C@@]2(C)O"}, {"compound_id": 2129391, "pref_name": "ELBASVIR", "inchikey": "BVAZQCUMNICBAQ-PZHYSIFUSA-N", "inchi": "InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C"}, {"compound_id": 3261420, "pref_name": "OXAZORONE", "inchikey": "LLQWUZKGZZNBKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO4/c16-11-1-2-12-10(7-14(17)19-13(12)8-11)9-15-3-5-18-6-4-15/h1-2,7-8,16H,3-6,9H2", "smiles": "Oc1ccc2C(=CC(=O)Oc2c1)CN3CCOCC3"}, {"compound_id": 3236813, "pref_name": "N-(2-PYRIDYLMETHYL)PIPERAZINE-1-ETHYLAMINE", "inchikey": "KRQSKMDJMSKNLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N4/c1-2-4-15-12(3-1)11-14-7-10-16-8-5-13-6-9-16/h1-4,13-14H,5-11H2", "smiles": "C(CN1CCNCC1)NCc1ncccc1"}, {"compound_id": 3428835, "pref_name": "N-{4-[3-BUTYL-5-(4-METHOXY-PHENYLMETHANESULFINYL)-[1,2,4]TRIAZOL-4-YLMETHYL]-PHENYL}-2-(1H-TETRAZOL-5-YL)-BENZAMIDE ", "inchikey": "BQDLWBDJSHZVCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N8O3S/c1-3-4-9-26-31-34-29(41(39)19-21-12-16-23(40-2)17-13-21)37(26)18-20-10-14-22(15-11-20)30-28(38)25-8-6-5-7-24(25)27-32-35-36-33-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,38)(H,32,33,35,36)", "smiles": "CCCCc1nnc([S+]([O-])Cc2ccc(OC)cc2)n1Cc3ccc(NC(=O)c4ccccc4c5nn[nH]n5)cc3"}, {"compound_id": 3429207, "pref_name": "4,6-DIMETHYL-2H-PYRAN-2-ONE ", "inchikey": "IXYLIUKQQQXXON-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3", "smiles": "CC1=CC(=CC(=O)O1)C"}, {"compound_id": 3259357, "pref_name": "DIRECT YELLOW 86, TETRAMETHYLAMMONIUM SALT", "inchikey": "ALNJHMJYOAZTPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H34N10O13S4.C4H12N/c1-21-15-23(9-11-31(21)48-46-25-17-29-27(35(19-25)65(57,58)59)5-3-7-33(29)63(51,52)53)41-38-43-37(40-13-14-50)44-39(45-38)42-24-10-12-32(22(2)16-24)49-47-26-18-30-28(36(20-26)66(60,61)62)6-4-8-34(30)64(54,55)56;1-5(2,3)4/h3-12,15-20,50H,13-14H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,40,41,42,43,44,45);1-4H3/q;+1", "smiles": "CC1=C(C=CC(=C1)NC2=NC(=NC(=N2)NCCO)NC3=CC(=C(C=C3)N=NC4=CC5=C(C=CC=C5S(=O)(=O)O)C(=C4)S(=O)(=O)O)C)N=NC6=CC7=C(C=CC=C7S(=O)(=O)O)C(=C6)S(=O)(=O)O.C[N+](C)(C)C"}, {"compound_id": 3209400, "pref_name": "BENZENE, 2-BROMO-1,4-DICHLORO-", "inchikey": "OVXVQBCRONSPDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrCl2/c7-5-3-4(8)1-2-6(5)9/h1-3H", "smiles": "Clc1ccc(Cl)c(Br)c1"}, {"compound_id": 3428568, "pref_name": "2-(4-AMINO-PHENYL)-6-METHYL-CHROMEN-4-ONE ", "inchikey": "BCMMIAHCWHQZDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO2/c1-10-2-7-15-13(8-10)14(18)9-16(19-15)11-3-5-12(17)6-4-11/h2-9H,17H2,1H3", "smiles": "Cc1ccc2OC(=CC(=O)c2c1)c3ccc(N)cc3"}, {"compound_id": 3216053, "pref_name": "HEPTYL NONAN-1-OATE", "inchikey": "ARSLOAKOWGOSEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-3-5-7-9-10-12-14-16(17)18-15-13-11-8-6-4-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCC(=O)OCCCCCCC"}, {"compound_id": 2125410, "pref_name": "TEMAZEPAM", "inchikey": "SEQDDYPDSLOBDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3", "smiles": "CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21"}, {"compound_id": 3253764, "pref_name": "ETHANOL, 2,2'-[(1-METHYLETHYL)IMINO]BIS-", "inchikey": "HHRGNKUNRVABBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3", "smiles": "CC(C)N(CCO)CCO"}, {"compound_id": 3237288, "pref_name": "4-BROMO-2,5-DICHLOROPHENOL", "inchikey": "HWWKEEKUMAZJLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrCl2O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H", "smiles": "Oc1cc(Cl)c(Br)cc1Cl"}, {"compound_id": 3238238, "pref_name": "BENZENESULFONIC ACID, 3,5-DIAMINO-2,4,6-TRIMETHYL-", "inchikey": "PKKGGWLTUCMSSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3S/c1-4-7(10)5(2)9(15(12,13)14)6(3)8(4)11/h10-11H2,1-3H3,(H,12,13,14)", "smiles": "Cc1c(N)c(C)c(c(C)c1N)S(=O)(=O)[O-]"}, {"compound_id": 3230793, "pref_name": "DACISTEINE", "inchikey": "HSPYGHDTVQJUDE-LURJTMIESA-N", "inchi": "InChI=1/C7H11NO4S/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)", "smiles": "O=C(SCC(NC(=O)C)C(=O)O)C"}, {"compound_id": 2126183, "pref_name": "CEFOTETAN", "inchikey": "SRZNHPXWXCNNDU-IXOPCIAXSA-N", "inchi": "InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1", "smiles": "CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21"}, {"compound_id": 3429743, "pref_name": "5,7,3',4'-TETRAMETHYL-(+)-CATECHIN ", "inchikey": "GKPNPQODFXMCGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O6/c1-21-12-8-16(23-3)13-10-14(20)19(25-17(13)9-12)11-5-6-15(22-2)18(7-11)24-4/h5-9,14,19-20H,10H2,1-4H3", "smiles": "COc1cc(OC)c2CC(O)C(Oc2c1)c3ccc(OC)c(OC)c3"}, {"compound_id": 2124371, "pref_name": "ISOCARBOXAZID", "inchikey": "XKFPYPQQHFEXRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)", "smiles": "Cc1cc(C(=O)NNCc2ccccc2)no1"}, {"compound_id": 3460731, "pref_name": "5-HYDROXY-3,4-DIPHENYL-6-(5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL)-THIENO[2,3-C]PYRIDAZINE", "inchikey": "JXGUJBCDHKKSIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H15ClN4O2S/c27-18-13-11-17(12-14-18)24-29-30-25(33-24)23-22(32)20-19(15-7-3-1-4-8-15)21(28-31-26(20)34-23)16-9-5-2-6-10-16/h1-14,32H", "smiles": "Oc1c(sc2nnc(c3ccccc3)c(c4ccccc4)c12)c5oc(nn5)c6ccc(Cl)cc6"}, {"compound_id": 3218818, "pref_name": "DIHEXYL SULFOSUCCINATE", "inchikey": "SOSQXPIKTBUEKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O7S/c1-3-5-7-9-11-22-15(17)13-14(24(19,20)21)16(18)23-12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,19,20,21)", "smiles": "[Na+].CCCCCCOC(=O)CC(C(=O)OCCCCCC)[S]([O-])(=O)=O"}, {"compound_id": 2127160, "pref_name": "LEFRADAFIBAN", "inchikey": "PGCFXITVMNNKON-ROUUACIJSA-N", "inchi": "InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1", "smiles": "COC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C(=N)NC(=O)OC)cc3)cc2)NC1=O"}, {"compound_id": 3250247, "pref_name": "4-(3,3-DIMETHYL-2-NORBORNYL)-3-BUTEN-2-ONE", "inchikey": "RFOFRIOMKNGUNG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-9(14)4-7-12-10-5-6-11(8-10)13(12,2)3/h4,7,10-12H,5-6,8H2,1-3H3", "smiles": "O=C(C=CC1C2CCC(C2)C1(C)C)C"}, {"compound_id": 3446624, "pref_name": "2-BROMO-3,3-DIMETHYL-N-(5-(PERFLUOROBUTYL)-1,3,4-THIADIAZOL-2-YL)BUTANAMIDE", "inchikey": "RDTKIZBTAUABQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11BrF9N3OS/c1-8(2,3)4(13)5(26)23-7-25-24-6(27-7)9(14,15)10(16,17)11(18,19)12(20,21)22/h4H,1-3H3,(H,23,25,26)", "smiles": "CC(C)(C)C(Br)C(=O)Nc1nnc(s1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3254834, "pref_name": "TRANS-OCT-4-ENE", "inchikey": "IRUCBBFNLDIMIK-BQYQJAHWSA-N", "inchi": "InChI=1/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3", "smiles": "CCCC=CCCC"}, {"compound_id": 3226270, "pref_name": "NONADECYL 5-OXO-L-PROLINATE", "inchikey": "WYKNPRLDNHMSHZ-QFIPXVFZSA-N", "inchi": "InChI=1S/C24H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-24(27)22-19-20-23(26)25-22/h22H,2-21H2,1H3,(H,25,26)/t22-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1"}, {"compound_id": 3221284, "pref_name": "AUROFUSARIN", "inchikey": "VSWWTKVILIZDGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H18O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,35-36H,1-4H3", "smiles": "CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)C(=C(C3=O)OC)C4=C(C(=O)C5=CC6=C(C(=O)C=C(O6)C)C(=C5C4=O)O)OC"}, {"compound_id": 3219019, "pref_name": "BIS(4-BROMOPHENYL)GLYCOLIC ACID", "inchikey": "LHCOZCRYTQNSBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Br2O3/c15-11-5-1-9(2-6-11)14(19,13(17)18)10-3-7-12(16)8-4-10/h1-8,19H,(H,17,18)", "smiles": "OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1"}, {"compound_id": 3198037, "pref_name": "1,3-DIALLYL-2-[2-(1-METHOXY-2-PHENYL-1H-INDOL-3-YL)VINYL]-1H-IMIDAZO[4,5-B]QUINOXALINIUM TOLUENE-P-SULPHONATE", "inchikey": "SWHIIVFUMNSBFH-RZLHGTIFSA-N", "inchi": "InChI=1/C32H29N5O.C7H8O3S/c1-4-21-35-29(36(22-5-2)32-31(35)33-26-16-10-11-17-27(26)34-32)20-19-25-24-15-9-12-18-28(24)37(38-3)30(25)23-13-7-6-8-14-23;1-6-2-4-7(5-3-6)11(8,9)10/h4-20,29H,1-2,21-22H2,3H3;2-5H,1H3,(H,8,9,10)", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.N=1C=2C=CC=CC2N=C3C1N(CC=C)C(C=CC=4C=5C=CC=CC5N(OC)C4C=6C=CC=CC6)[NH+]3CC=C"}, {"compound_id": 3219646, "pref_name": "2-(HEPTADECENYL)-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "WTWXRUVQOJGXHP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20/h16-17H,2-15,18-19H2,1H3,(H,21,22)", "smiles": "N1=C(C=CCCCCCCCCCCCCCCC)NCC1"}, {"compound_id": 2324689, "pref_name": "DALPICICLIB", "inchikey": "SGJLSPUSUBJWHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N6O2/c1-15-20-14-28-25(29-21-8-7-18(13-27-21)17-9-11-26-12-10-17)30-23(20)31(19-5-3-4-6-19)24(33)22(15)16(2)32/h7-8,13-14,17,19,26H,3-6,9-12H2,1-2H3,(H,27,28,29,30)", "smiles": "CC(=O)c1c(C)c2cnc(Nc3ccc(C4CCNCC4)cn3)nc2n(C2CCCC2)c1=O"}, {"compound_id": 3232780, "pref_name": "7-OXOCHOLEST-5-EN-3-\u00df-YL ACETATE", "inchikey": "PMBSWZWCNKVWLV-OLVLZXMISA-N", "inchi": "InChI=1/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-25,27H,7-16H2,1-6H3", "smiles": "O=C(OC1CC2=CC(=O)C3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C"}, {"compound_id": 3252690, "pref_name": "3-(METHYLTHIO)BUTYRALDEHYDE", "inchikey": "NCBDFIPMWRKPDU-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3", "smiles": "O=CCC(SC)C"}, {"compound_id": 3426834, "pref_name": "RAC-3-(1-(BENZO[D][1,3]DIOXOL-5-YL)-2-(4-ISOPROPYLPHENYLSULFONAMIDO)-2-OXOETHYL)-1-ETHYL-1H-INDOLE-6-CARBOXYLIC ACID ", "inchikey": "GBDHMDQPXDYBRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N2O7S/c1-4-31-15-23(22-11-7-20(29(33)34)13-24(22)31)27(19-8-12-25-26(14-19)38-16-37-25)28(32)30-39(35,36)21-9-5-18(6-10-21)17(2)3/h5-15,17,27H,4,16H2,1-3H3,(H,30,32)(H,33,34)", "smiles": "CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(C)C)c3ccc4OCOc4c3)c5ccc(cc15)C(=O)O"}, {"compound_id": 3226402, "pref_name": "OCTADECANAMIDE", "inchikey": "LYRFLYHAGKPMFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)", "smiles": "CCCCCCCCCCCCCCCCCC(N)=O"}, {"compound_id": 3218759, "pref_name": "9-DEHYDROANDROSTENEDIONE", "inchikey": "HJTUINCBGMVXOB-LNMJFAINSA-N", "inchi": "InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h8,11,14-15H,3-7,9-10H2,1-2H3/t14-,15-,18-,19-/m0/s1", "smiles": "C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O"}, {"compound_id": 3213521, "pref_name": "4,5-DICHLOROPHTHALIC ANHYDRIDE", "inchikey": "ULSOWUBMELTORB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h1-2H", "smiles": "Clc1cc2c(cc1Cl)C(=O)OC2=O"}, {"compound_id": 3223218, "pref_name": "RESOCORTOL BUTYRATE", "inchikey": "NYLJGSLNIOEAHY-FZNHGJLXSA-N", "inchi": "InChI=1S/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3/t18-,19-,20+,23-,24+,25-,26-/m0/s1", "smiles": "CCCC(=O)O[C@@]1(CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C(=O)CC"}, {"compound_id": 3214453, "pref_name": "THYMALFASIN", "inchikey": "NZVYCXVTEHPMHE-ZSUJOUNUSA-N", "inchi": "InChI=1S/C129H215N33O55/c1-18-59(10)98(159-114(201)76(36-42-91(181)182)146-120(207)83(53-164)154-121(208)84(54-165)155-127(214)99(63(14)166)160-118(205)80(51-94(187)188)152-123(210)95(56(4)5)156-104(191)62(13)135-102(189)60(11)137-115(202)78(49-92(183)184)151-119(206)82(52-163)138-66(17)169)125(212)161-101(65(16)168)128(215)162-100(64(15)167)126(213)147-70(30-22-26-46-133)109(196)150-79(50-93(185)186)117(204)149-77(47-55(2)3)116(203)142-69(29-21-25-45-132)108(195)144-73(33-39-88(175)176)110(197)141-67(27-19-23-43-130)106(193)140-68(28-20-24-44-131)107(194)145-75(35-41-90(179)180)113(200)157-97(58(8)9)124(211)158-96(57(6)7)122(209)148-74(34-40-89(177)178)111(198)143-71(31-37-86(171)172)105(192)136-61(12)103(190)139-72(32-38-87(173)174)112(199)153-81(129(216)217)48-85(134)170/h55-65,67-84,95-101,163-168H,18-54,130-133H2,1-17H3,(H2,134,170)(H,135,189)(H,136,192)(H,137,202)(H,138,169)(H,139,190)(H,140,193)(H,141,197)(H,142,203)(H,143,198)(H,144,195)(H,145,194)(H,146,207)(H,147,213)(H,148,209)(H,149,204)(H,150,196)(H,151,206)(H,152,210)(H,153,199)(H,154,208)(H,155,214)(H,156,191)(H,157,200)(H,158,211)(H,159,201)(H,160,205)(H,161,212)(H,162,215)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,216,217)/t59-,60-,61-,62-,63+,64+,65+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,95-,96-,97-,98-,99-,100-,101-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O"}, {"compound_id": 3219637, "pref_name": "BIS(ETHYLSULFONYL)METHANE", "inchikey": "BRPOLULJMDJSOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O4S2/c1-3-10(6,7)5-11(8,9)4-2/h3-5H2,1-2H3", "smiles": "CCS(=O)(=O)CS(=O)(=O)CC"}, {"compound_id": 3449985, "pref_name": "N-(4-(4-TERT-BUTYLPHENOXY)PHENYL)-2-(4,5-DIMETHOXY-2-METHYL-3,6-DIOXOCYCLOHEXA-1,4-DIENYL)-N-METHYLACETAMIDE", "inchikey": "JOTGQESSATXBCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31NO6/c1-17-22(25(32)27(34-7)26(33-6)24(17)31)16-23(30)29(5)19-10-14-21(15-11-19)35-20-12-8-18(9-13-20)28(2,3)4/h8-15H,16H2,1-7H3", "smiles": "COC1=C(OC)C(=O)C(=C(C)C1=O)CC(=O)N(C)c2ccc(Oc3ccc(cc3)C(C)(C)C)cc2"}, {"compound_id": 3250687, "pref_name": "2-METHYLQUINOXALINE", "inchikey": "ALHUXMDEZNLFTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3", "smiles": "Cc1cnc2ccccc2n1"}, {"compound_id": 3245349, "pref_name": "COPPER(II) NITRATE", "inchikey": "IZDJJEMZQZQQQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/2Cu.4NO3.5H2O/c;;4*2-1(3)4;;;;;/h;;;;;;5*1H2/q2*+2;4*-1;;;;;", "smiles": "O.O.O.O.O.[Cu++].[Cu++].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O"}, {"compound_id": 3444867, "pref_name": "6-[2-(1H-IMIDAZO[4,5-B]PYRIDIN-2-YL)ETHYL]NAPHTHALENE-1,4-DIYL DIACETATE", "inchikey": "LLPYNMUJKNTGGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O4/c1-13(26)28-19-8-9-20(29-14(2)27)17-12-15(5-7-16(17)19)6-10-21-24-18-4-3-11-23-22(18)25-21/h3-5,7-9,11-12H,6,10H2,1-2H3,(H,23,24,25)", "smiles": "CC(=O)Oc1ccc(OC(=O)C)c2cc(CCc3nc4ncccc4[nH]3)ccc12"}, {"compound_id": 3256845, "pref_name": "FELOPRENTAN", "inchikey": "CLSJNXXMIVKULC-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H32N2O6/c1-21-19-22(2)33-30(32-21)39-28(29(34)35)31(24-11-7-5-8-12-24,25-13-9-6-10-14-25)38-18-17-23-15-16-26(36-3)27(20-23)37-4/h5-16,19-20,28H,17-18H2,1-4H3,(H,34,35)", "smiles": "COc1ccc(CCOC(C(Oc2nc(C)cc(C)n2)C(O)=O)(c3ccccc3)c4ccccc4)cc1OC"}, {"compound_id": 3238776, "pref_name": "2,3-DICHLORONITROBENZENE", "inchikey": "CMVQZRLQEOAYSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H", "smiles": "[O-][N+](=O)c1cccc(Cl)c1Cl"}, {"compound_id": 3203032, "pref_name": "HELLEBRIN", "inchikey": "DCSLTSSPIJWEJN-YRFFWODSSA-N", "inchi": "InChI=1/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3", "smiles": "O=CC12CCC(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)CC2(O)CCC5C1CCC6(C)C(C7=COC(=O)C=C7)CCC56O"}, {"compound_id": 3262359, "pref_name": "CARBAMIC CHLORIDE, 1,6-DIBUTYL-", "inchikey": "OSWBZCCZJXCOGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18ClNO/c1-3-5-7-11(9(10)12)8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCN(CCCC)C(=O)Cl"}, {"compound_id": 3216481, "pref_name": "1-(CHLOROMETHYL)-4-(PHENYLMETHYL)BENZENE", "inchikey": "VYNOLHAQTWUNLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13Cl/c15-11-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10-11H2", "smiles": "ClCC1=CC=C(C=C1)CC=2C=CC=CC2"}, {"compound_id": 3237272, "pref_name": "4-AMIDINOINDAN-1-ONE 2-AMIDINOHYDRAZONE", "inchikey": "CYPGNVSXMAUSJY-CXUHLZMHSA-N", "inchi": "InChI=1S/C11H14N6/c12-10(13)8-3-1-2-7-6(8)4-5-9(7)16-17-11(14)15/h1-3H,4-5H2,(H3,12,13)(H4,14,15,17)/b16-9+", "smiles": "NC(N)=NN=C1/CCc2c(cccc12)C(N)=N"}, {"compound_id": 3460287, "pref_name": "5-(2-(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE", "inchikey": "UJVQLQPURJLGHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4OS/c20-14-2-1-3-15(12-14)24-8-6-23(7-9-24)10-11-25-16-4-5-17-18(13-16)22-19(26)21-17/h1-5,12-13H,6-11H2,(H2,21,22,26)", "smiles": "Clc1cccc(c1)N2CCN(CCOc3ccc4NC(=S)Nc4c3)CC2"}, {"compound_id": 3437056, "pref_name": "7H-3-PROPYL-7-METHOXY-6-PHENYL-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "BNKRFOKYMSODQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4OS/c1-3-7-11-15-16-14-18(11)17-12(13(19-2)20-14)10-8-5-4-6-9-10/h4-6,8-9,13H,3,7H2,1-2H3", "smiles": "CCCc1nnc2SC(OC)C(=Nn12)c3ccccc3"}, {"compound_id": 3203020, "pref_name": "DIISOOCTYLHYDROQUINONE", "inchikey": "PNKCDJAMDKYWQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O2/c1-17(2)11-7-5-9-13-19-20(22(24)16-15-21(19)23)14-10-6-8-12-18(3)4/h15-18,23-24H,5-14H2,1-4H3", "smiles": "CC(C)CCCCCc1c(CCCCCC(C)C)c(O)ccc1O"}, {"compound_id": 3224369, "pref_name": "2-(PERFLUOROOCTYL)ETHANTHIOL", "inchikey": "URJIJZCEKHSLHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5F17S/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS"}, {"compound_id": 3225573, "pref_name": "1,3-DIHYDROXYACETONE DIMER", "inchikey": "KEQUNHIAUQQPAC-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2/t5-,6+", "smiles": "OCC1(O)COC(O)(CO)CO1"}, {"compound_id": 3258905, "pref_name": "11ALPHA,17,21-TRIHYDROXY-16BETA-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "WNYLPFCKNQAAMB-OWUXUVPTSA-N", "inchi": "InChI=1S/C22H30O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-17,19,23,25,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19+,20-,21+,22-/m1/s1", "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO"}, {"compound_id": 3427236, "pref_name": "L-PHENYLALANINE", "inchikey": "COLNVLDHVKWLRT-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1", "smiles": "N[C@@H](Cc1ccccc1)C(=O)O"}, {"compound_id": 3230525, "pref_name": "PYRROLO[3,4-C]PYRROLE-2,5(1H,4H)-DICARBOXYLIC ACID, 3,6-BIS(4-CHLOROPHENYL)-1,4-DIOXO-, BIS(1,1-DIMETHYLPROPYL) ESTER", "inchikey": "SEDXGGQZJPEEFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30Cl2N2O6/c1-7-29(3,4)39-27(37)33-23(17-9-13-19(31)14-10-17)21-22(25(33)35)24(18-11-15-20(32)16-12-18)34(26(21)36)28(38)40-30(5,6)8-2/h9-16H,7-8H2,1-6H3", "smiles": "CCC(C)(C)OC(=O)N1C(=O)C2=C(N(C(=O)OC(C)(C)CC)C(=O)C2=C1C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1"}, {"compound_id": 3233863, "pref_name": "1-FLUORO-2,4-DINITROBENZENE", "inchikey": "LOTKRQAVGJMPNV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H", "smiles": "O=[N+]([O-])C1=CC=C(F)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3223614, "pref_name": "ISOBUTYRIC ANHYDRIDE", "inchikey": "LSACYLWPPQLVSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3", "smiles": "CC(C)C(=O)OC(=O)C(C)C"}, {"compound_id": 3221812, "pref_name": "3H-NAPHTHO[2,1-B]PYRAN, 3,3-DIPHENYL-", "inchikey": "UBNNJVRNPJVYBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18O/c1-3-10-20(11-4-1)25(21-12-5-2-6-13-21)18-17-23-22-14-8-7-9-19(22)15-16-24(23)26-25/h1-18H", "smiles": "O1c2c(C=CC1(c1ccccc1)c1ccccc1)c1ccccc1cc2"}, {"compound_id": 3432434, "pref_name": "(S)-2-[2-(4-METHOXY-PHENYL)-ACETYLAMINO]-N-{(S)-1-PENTYLCARBAMOYL-2-[4-((S)-1,1,3-TRIOXO-1LAMBDA*6*-ISOTHIAZOLIDIN-5-YL)-PHENYL]-ETHYL}-3-PHENYL-PROPIONAMIDE", "inchikey": "DTDNFGWSHQCKPC-CHQNGUEUSA-N", "inchi": 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"4-(3-(2,5-DIMETHOXYPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-3-METHYL-1,5-DIPHENYL-1H-PYRAZOLE", "inchikey": "RBFHDPYJGXSDRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H30N4O2/c1-23-32(33(24-13-7-4-8-14-24)37(34-23)26-17-11-6-12-18-26)30-22-29(35-36(30)25-15-9-5-10-16-25)28-21-27(38-2)19-20-31(28)39-3/h4-21,30H,22H2,1-3H3", "smiles": "COc1ccc(OC)c(c1)C2=NN(C(C2)c3c(C)nn(c4ccccc4)c3c5ccccc5)c6ccccc6"}, {"compound_id": 3197630, "pref_name": "CARBOXIN SULFOXIDE", "inchikey": "UZXIHLNNJNITMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO3S/c1-9-11(17(15)8-7-16-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)", "smiles": "CC1=C(C(=O)Nc2ccccc2)S(=O)CCO1"}, {"compound_id": 3232538, "pref_name": "TETRAPOTASSIUM HEXACYANOFERRATE", "inchikey": "OCPOWIWGGAATRP-UHFFFAOYSA-N", "inchi": "InChI=1/6CN.Fe.4K/c6*1-2;;;;;/q;;;;;;;4*+1/rC6FeN6.4K/c8-1-7(2-9,3-10,4-11,5-12)6-13;;;;/q;4*+1", "smiles": "[K+].[K+].[K+].[K+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N"}, {"compound_id": 3208812, "pref_name": "S-[2-(4-METHYL-3-CYCLOHEXEN-1-YL)PROPYL] ETHANETHIOATE", "inchikey": "KVTQIJGKPSMKAY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20OS/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,10,12H,5-8H2,1-3H3", "smiles": "O=C(SCC(C)C1CC=C(C)CC1)C"}, {"compound_id": 3240161, "pref_name": "CHOLESTA-3,5-DIEN-7-ONE", "inchikey": "TTXJJFWWNDJDNR-CZRUWHASSA-N", "inchi": "InChI=1/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h6,11,17-19,21-23,25H,7-10,12-16H2,1-5H3", "smiles": "O=C1C=C2C=CCCC2(C)C3CCC4(C)C(CCC4C13)C(C)CCCC(C)C"}, {"compound_id": 3230011, "pref_name": "3-[N-(2-HYDROXYETHYL)-P-[(6-NITROBENZOTHIAZOL-2-YL)AZO]ANILINO]PROPIONONITRILE", "inchikey": "LVDNXHCLMAIUDS-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N6O3S/c19-8-1-9-23(10-11-25)14-4-2-13(3-5-14)21-22-18-20-16-7-6-15(24(26)27)12-17(16)28-18/h2-7,12,25H,1,9-11H2", "smiles": "N#CCCN(C1=CC=C(N=NC2=NC=3C=CC(=CC3S2)[N+](=O)[O-])C=C1)CCO"}, {"compound_id": 3201150, "pref_name": "5-[1-METHYL-2-(3-METHYLTHIAZOLIDIN-2-YLIDENE)ETHYLIDENE]-4-OXO-2-THIOXOTHIAZOLIDINE-3-ACETIC ACID, COMPOUND WITH PIPERIDINE (1:1)", "inchikey": "LKTADPDFIFULIQ-HAMFBJRISA-N", "inchi": "InChI=1S/C12H14N2O3S3/c1-7(5-8-13(2)3-4-19-8)10-11(17)20-12(18)14(10)6-9(15)16/h5H,3-4,6H2,1-2H3,(H,15,16)/b8-5+,10-7-", "smiles": "CN1CCSC1=C/C(C)=C/2N(CC(O)=O)C(=S)SC2=O.C3CCNCC3"}, {"compound_id": 3256284, "pref_name": "BENZENESULFONIC ACID, 4-(PHENYLAMINO)-", "inchikey": "HYKDWGUFDOYDGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3S/c14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H,(H,14,15,16)", "smiles": "OS(=O)(=O)c1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3227343, "pref_name": "DIDOCOSYL DODECANEDIOATE", "inchikey": "DUYUVCLWGQJKMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H110O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-45-49-53-59-55(57)51-47-43-39-35-36-40-44-48-52-56(58)60-54-50-46-42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3254476, "pref_name": "BETA-PELTATIN A METHYL ETHER", "inchikey": "BFKORKXLSJUYSS-RQUSPXKASA-N", "inchi": "InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1", "smiles": "COC1=CC(=CC(OC)=C1OC)[C@H]1[C@@H]2[C@H](COC2=O)CC2=C(OC)C3=C(OCO3)C=C12"}, {"compound_id": 3201689, "pref_name": "BENZENE, 1-IODO-4-METHOXY-", "inchikey": "SYSZENVIJHPFNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7IO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3", "smiles": "COc1ccc(I)cc1"}, {"compound_id": 3212443, "pref_name": "2-BUTENAL, 2,3-DIMETHYL-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-", "inchikey": "CQCCAGSSRPAZNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-11-7-6-8-15(4,5)14(11)9-12(2)13(3)10-16/h10H,6-9H2,1-5H3", "smiles": "CC1=C(CC(C)=C(/C)C=O)C(C)(C)CCC1"}, {"compound_id": 3194468, "pref_name": "ASCOCHLORIN", "inchikey": "SETVRSKZJJWOPA-FLDGXQSCSA-N", "inchi": "InChI=1S/C23H29ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3/b11-10+,13-6+/t14-,16+,23+/m1/s1", "smiles": "C[C@@H]1CCC(=O)[C@@H]([C@@]1(C)/C=C/C(=C/CC2=C(C(=C(C(=C2O)Cl)C)C=O)O)/C)C"}, {"compound_id": 3454837, "pref_name": "(1S,2S,5S,6R,7R,8R,9R,12R)-5,6,12-TRIS(ACETYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "KBURRSGEXPXJJZ-WZLNOHLBSA-N", "inchi": "InChI=1S/C32H40O12/c1-9-17(2)27(36)41-24-23-25(40-19(4)34)32(44-29(23,6)7)30(8,38)16-15-22(39-18(3)33)31(32,43-20(5)35)26(24)42-28(37)21-13-11-10-12-14-21/h9-14,22-26,38H,15-16H2,1-8H3/b17-9-/t22-,23+,24+,25+,26+,30-,31+,32-/m0/s1", "smiles": "C\\C=C(\\C)/C(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]3(OC(=O)C)[C@H](CC[C@](C)(O)[C@]34OC(C)(C)[C@H]1[C@H]4OC(=O)C)OC(=O)C"}, {"compound_id": 3450908, "pref_name": "4-(4'-CHLOROPHENYL)-6-(4''-METHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "OKEHCWNNZYONAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2OS/c1-21-14-8-4-12(5-9-14)16-10-15(19-17(22)20-16)11-2-6-13(18)7-3-11/h2-10,15H,1H3,(H2,19,20,22)", "smiles": "COc1ccc(cc1)C2=CC(NC(=S)N2)c3ccc(Cl)cc3"}, {"compound_id": 2123493, "pref_name": "CLOBETASOL PROPIONATE", "inchikey": "CBGUOGMQLZIXBE-XGQKBEPLSA-N", "inchi": "InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1", "smiles": "CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"}, {"compound_id": 3231067, "pref_name": "4-NITROPHENYL A-D-GLUCOPYRANOSIDE", "inchikey": "IFBHRQDFSNCLOZ-ZIQFBCGOSA-N", "inchi": "InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2", "smiles": "OC[C@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3240746, "pref_name": "6-FLUORO-3-METHYLQUINOLIN-4-OL", "inchikey": "ONPXXNMNFDRPNV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8FNO/c1-6-5-12-9-3-2-7(11)4-8(9)10(6)13/h2-5H,1H3,(H,12,13)", "smiles": "FC=1C=CC2=NC=C(C(O)=C2C1)C"}, {"compound_id": 3440753, "pref_name": "(PYRIDIN-2-YL)-METHYL-DIPHOSPHATE", "inchikey": "OARUJIDCMHXHER-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-3-1-2-4-7-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)", "smiles": "OP(=O)(O)OP(=O)(O)OCc1ccccn1"}, {"compound_id": 3219944, "pref_name": "1-(2,4,6-TRIS(1-METHYLETHYL)PHENYL)ETHAN-1-ONE", "inchikey": "SGRDDUKVLKWIBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O/c1-10(2)14-8-15(11(3)4)17(13(7)18)16(9-14)12(5)6/h8-12H,1-7H3", "smiles": "CC(C)c1cc(C(C)C)c(C(=O)C)c(c1)C(C)C"}, {"compound_id": 3445377, "pref_name": "N-(4-METHOXYPHENYL)-6-METHYL-4-PHENYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "DBQBXOJYSKRWDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O2S/c1-12-16(18(23)21-14-8-10-15(24-2)11-9-14)17(22-19(25)20-12)13-6-4-3-5-7-13/h3-11,17H,1-2H3,(H,21,23)(H2,20,22,25)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c3ccccc3)cc1"}, {"compound_id": 3243019, "pref_name": "4-BROMO-2,2-DIPHENYLBUTANENITRILE", "inchikey": "IGYSFJHVFHNOEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14BrN/c17-12-11-16(13-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11-12H2", "smiles": "BrCCC(C#N)(c1ccccc1)c1ccccc1"}, {"compound_id": 3218246, "pref_name": "TAZASUBRATE", "inchikey": "FREWOKWARGJVCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO3S2/c1-3-22-13-9-10-14-15(11-13)23-17(19-14)24-18(2,16(20)21)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,20,21)", "smiles": "CCOc1ccc2nc(sc2c1)SC(C)(C(O)=O)c3ccccc3"}, {"compound_id": 3261882, "pref_name": "7-METHYLGUANOSINE", "inchikey": "OGHAROSJZRTIOK-KQYNXXCUSA-O", "inchi": "InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1", "smiles": "CN1C=[N+](C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)CO)O)O"}, {"compound_id": 3239812, "pref_name": "FLUCYTHRINATE", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23?,24-/m0/s1", "smiles": "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1"}, {"compound_id": 3236643, "pref_name": "6-PROPYL-1A,7B-DIHYDROOXIRENO[2,3-H]QUINOLINE", "inchikey": "BDFVUGCETZCMBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO/c1-2-3-9-6-4-8-5-7-10-12(14-10)11(8)13-9/h4-7,10,12H,2-3H2,1H3", "smiles": "CCCc1ccc2C=CC3C(c2n1)O3"}, {"compound_id": 3445507, "pref_name": "N-ACETYL-4-[5-(2,5-DIMETHOXYPHENYL)-3-PHENYLPYRAZOL-1-YL]BENZENESULFONAMIDE", "inchikey": "CCVGHMCVJVQJQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N3O5S/c1-17(29)27-34(30,31)21-12-9-19(10-13-21)28-24(16-23(26-28)18-7-5-4-6-8-18)22-15-20(32-2)11-14-25(22)33-3/h4-16H,1-3H3,(H,27,29)", "smiles": "COc1ccc(OC)c(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)NC(=O)C)c4ccccc4"}, {"compound_id": 3240344, "pref_name": "AMBROSIN", "inchikey": "IFXGCKRDLITNAU-JHSUYXJUSA-N", "inchi": "InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1", "smiles": "C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]2(C)[C@H]1C=CC2=O"}, {"compound_id": 3248897, "pref_name": "PENICILLIC ACID", "inchikey": "VOUGEZYPVGAPBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)", "smiles": "COC1=CC(=O)OC1(O)C(C)=C"}, {"compound_id": 3256850, "pref_name": "2,5-DIMETHOXYTOLUENE", "inchikey": "IQISOVKPFBLQIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-7-6-8(10-2)4-5-9(7)11-3/h4-6H,1-3H3", "smiles": "COc1cc(C)c(OC)cc1"}, {"compound_id": 3227219, "pref_name": "4'-ISOPROPYL-4-BIPHENYLOL", "inchikey": "YHZQOKUDQQISEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O/c1-11(2)12-3-5-13(6-4-12)14-7-9-15(16)10-8-14/h3-11,16H,1-2H3", "smiles": "CC(C)c1ccc(cc1)c1ccc(O)cc1"}, {"compound_id": 3213371, "pref_name": "3,6,9,12,15,18-HEXAOXAHENICOSAN-1-OL", "inchikey": "MMHJDVSGBHCDAS-UHFFFAOYSA-N", "smiles": "CCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3454072, "pref_name": "N'-ETHOXY-N-(2-ETHYLPHENYL)FORMIMIDAMIDE", "inchikey": "GLRAJQMWWCTYJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-3-10-7-5-6-8-11(10)12-9-13-14-4-2/h5-9H,3-4H2,1-2H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1ccccc1CC"}, {"compound_id": 3246156, "pref_name": "N,N'-DISALICYLIDENE-1,2-DIAMINOPROPANE", "inchikey": "OWGJODGIHAHWQP-GFCQZRJLSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-13(19-12-15-7-3-5-9-17(15)21)10-18-11-14-6-2-4-8-16(14)20/h2-9,11-13,18-19H,10H2,1H3/b14-11-,15-12-", "smiles": "CC(CNC=C1C=CC=CC1=O)NC=C1C=CC=CC1=O"}, {"compound_id": 3436819, "pref_name": "5,6,8-TRIHYDROXY-7-METHOXY-2-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "ADYFNEZQEKBCJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)17(23-2)15(21)16(12)24-11/h3-7,19-21H,1-2H3", "smiles": "COc1ccc(cc1)C2=CC(=O)c3c(O)c(O)c(OC)c(O)c3O2"}, {"compound_id": 3251478, "pref_name": "METHYL N2-[(P-TOLYL)SULPHONYL]-L-ARGININATE MONOHYDROCHLORIDE", "inchikey": "JIQFFACVQXXHMY-YDALLXLXSA-N", "inchi": "InChI=1/C14H22N4O4S.ClH/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16;/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17);1H", "smiles": "Cl.O=C(OC)C(NS(=O)(=O)C1=CC=C(C=C1)C)CCCNC(=N)N"}, {"compound_id": 3221557, "pref_name": "1-(1-PROPENYL)-3-(TRIFLUOROMETHYL)BENZENE", "inchikey": "OUZWHCIDWBRHFD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9F3/c1-2-4-8-5-3-6-9(7-8)10(11,12)13/h2-7H,1H3", "smiles": "FC(F)(F)C=1C=CC=C(C=CC)C1"}, {"compound_id": 2319702, "pref_name": "BRETYLIUM", "inchikey": "AAQOQKQBGPPFNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1", "smiles": "CC[N+](C)(C)Cc1ccccc1Br"}, {"compound_id": 2126419, "pref_name": "DEMECLOCYCLINE", "inchikey": "FMTDIUIBLCQGJB-SEYHBJAFSA-N", "inchi": "InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12"}, {"compound_id": 3235073, "pref_name": "MLS003106412", "inchikey": "KHMFUCSGTPKEQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22ClNO2/c28-24-17-9-10-18-25(24)29-26(30)23-16-8-7-11-20(23)19-27(31,21-12-3-1-4-13-21)22-14-5-2-6-15-22/h1-18,31H,19H2,(H,29,30)", "smiles": "OC(CC1=CC=CC=C1C(=O)NC1=CC=CC=C1Cl)(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3205050, "pref_name": "SODIUM 8-[[4-(ACETYLMETHYLAMINO)PHENYL]AMINO]-9,10-DIHYDRO-5-[(1-METHYLETHYL)AMINO]-9,10-DIOXOANTHRACENE-1-SULPHONATE", "inchikey": "CJJVBVWXLVLWPX-UHFFFAOYSA-M", "inchi": "InChI=1/C26H25N3O6S.Na/c1-14(2)27-19-12-13-20(28-16-8-10-17(11-9-16)29(4)15(3)30)24-23(19)25(31)18-6-5-7-21(36(33,34)35)22(18)26(24)32;/h5-14,27-28H,1-4H3,(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].O=C1C2=CC=CC(=C2C(=O)C=3C(=CC=C(NC(C)C)C13)NC4=CC=C(C=C4)N(C(=O)C)C)S(=O)(=O)[O-]"}, {"compound_id": 3193660, "pref_name": "CIPROCINONIDE", "inchikey": "TZBDXWBBMOEVPI-XBQQDWOSSA-N", "inchi": "InChI=1/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC5OC(OC5(C(=O)COC(=O)C6CC6)C4(C)CC(O)C32F)(C)C)C"}, {"compound_id": 3230408, "pref_name": "2-CHLORO-3-PYRIDINECARBONYL CHLORIDE", "inchikey": "RXTRRIFWCJEMEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO/c7-5-4(6(8)10)2-1-3-9-5/h1-3H", "smiles": "ClC(=O)c1cccnc1Cl"}, {"compound_id": 3452663, "pref_name": "(3'-METHANESULFONYL-BIPHENYL-4-YL)-[5-(3-METHANESULFONYLPHENYL)-BENZOFURAN-2-YL]METHANONE", "inchikey": "MZZGBDOWPXVVCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H22O6S2/c1-36(31,32)25-7-3-5-21(16-25)19-9-11-20(12-10-19)29(30)28-18-24-15-23(13-14-27(24)35-28)22-6-4-8-26(17-22)37(2,33)34/h3-18H,1-2H3", "smiles": "CS(=O)(=O)c1cccc(c1)c2ccc(cc2)C(=O)c3oc4ccc(cc4c3)c5cccc(c5)S(=O)(=O)C"}, {"compound_id": 3225341, "pref_name": "1-(3,3-DIMETHYLBICYCLO[2.2.1]HEPT-2-YL)ETHANOL", "inchikey": "DLLWYTGUPJUVGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-7(12)10-8-4-5-9(6-8)11(10,2)3/h7-10,12H,4-6H2,1-3H3", "smiles": "CC(O)C1C2CCC(C2)C1(C)C"}, {"compound_id": 3455712, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(4-CYANO-2-METHYL-6-(1-(N,2,2-TRIMETHYLHYDRAZINESULFONIMIDOYL)PROPAN-2-YLCARBAMOYL)PHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "QGNLGZMEBPIZQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27BrClN9O3S/c1-14-9-16(12-27)10-17(23(36)30-15(2)13-39(38,28-3)33-34(4)5)21(14)31-24(37)19-11-20(25)32-35(19)22-18(26)7-6-8-29-22/h6-11,15H,13H2,1-5H3,(H,30,36)(H,31,37)(H,28,33,38)", "smiles": "CN=S(=O)(CC(C)NC(=O)c1cc(cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)C#N)NN(C)C"}, {"compound_id": 3211492, "pref_name": "1-[N-[N-(2-AMINOBENZOYL)GLYCYL]-4-NITRO-L-PHENYLALANYL]-L-PROLINE", "inchikey": "ZCZHTWBKBLMIQM-OALUTQOASA-N", "inchi": "InChI=1/C23H25N5O7/c24-17-5-2-1-4-16(17)21(30)25-13-20(29)26-18(12-14-7-9-15(10-8-14)28(34)35)22(31)27-11-3-6-19(27)23(32)33/h1-2,4-5,7-10,18-19H,3,6,11-13,24H2,(H,25,30)(H,26,29)(H,32,33)", "smiles": "O=C(O)C1N(C(=O)C(NC(=O)CNC(=O)C=2C=CC=CC2N)CC3=CC=C(C=C3)[N+](=O)[O-])CCC1"}, {"compound_id": 3452901, "pref_name": "6-BROMO-3-(4-(2-HYDROXYTHIAZOL-4-YL)PHENYL)-2-(PYRIDIN-4-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "VHJFXIMXSBEATM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13BrN4O2S/c23-15-3-6-18-17(11-15)21(28)27(20(25-18)14-7-9-24-10-8-14)16-4-1-13(2-5-16)19-12-30-22(29)26-19/h1-12H,(H,26,29)", "smiles": "Oc1nc(cs1)c2ccc(cc2)N3C(=O)c4cc(Br)ccc4N=C3c5ccncc5"}, {"compound_id": 3256066, "pref_name": "TRIMETHYLSILYLACETYLENE", "inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10Si/c1-5-6(2,3)4/h1H,2-4H3", "smiles": "C#C[Si](C)(C)C"}, {"compound_id": 3250165, "pref_name": "1-TETRADECYL-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID", "inchikey": "WCDFDRGOVVEZCN-UHFFFAOYSA-N", "inchi": "InChI=1/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-16-17(19(22)23)15-18(20)21/h17H,2-16H2,1H3,(H,22,23)", "smiles": "O=C1N(CCCCCCCCCCCCCC)CC(C(=O)O)C1"}, {"compound_id": 3213968, "pref_name": "1,2,3,4-TETRAHYDRO-2-METHYLQUINOLINE", "inchikey": "JZICUKPOZUKZLL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-5,8,11H,6-7H2,1H3", "smiles": "C=1C=CC2=C(C1)NC(C)CC2"}, {"compound_id": 3199665, "pref_name": "SELAMECTIN", "inchikey": "AFJYYKSVHJGXSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3", "smiles": "COC1CC(OC2C(C)C=CC=C3COC4C(=NO)C(C)=CC(C(=O)OC5CC(CC=C2C)OC2(CCC(C)C(O2)C2CCCCC2)C5)C34O)OC(C)C1O"}, {"compound_id": 3258924, "pref_name": "CHOLEST-5-ENE", "inchikey": "DTGDZMYNKLTSKC-HKQCOZBKSA-N", "inchi": "InChI=1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3", "smiles": "C1=C2CCCCC2(C)C3CCC4(C)C(CCC4C3C1)C(C)CCCC(C)C"}, {"compound_id": 3255234, "pref_name": "3,4-DIHYDROISOCOUMARIN", "inchikey": "XVTAQSGZOGYIEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2", "smiles": "O=C1OCCc2c1cccc2"}, {"compound_id": 3455073, "pref_name": "(1R,2R,3S,6R,9R)-2,6,10,10-TETRAMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODECANE-2,3-DIOL", "inchikey": "QDZQKRSRABUOAX-BWZHELCQSA-N", "inchi": "InChI=1S/C15H26O3/c1-12(2)10-5-7-13(3)8-6-11(16)14(4,17)15(13,9-10)18-12/h10-11,16-17H,5-9H2,1-4H3/t10?,11-,13+,14+,15+/m0/s1", "smiles": "CC1(C)O[C@]23C[C@H]1CC[C@]2(C)CC[C@H](O)[C@@]3(C)O"}, {"compound_id": 3459444, "pref_name": "4-[5-(2-BROMO-BENZYLSULFANYL)-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE", "inchikey": "AXEDJLLQNMURNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15BrN4S/c21-18-9-5-4-6-16(18)14-26-20-24-23-19(15-10-12-22-13-11-15)25(20)17-7-2-1-3-8-17/h1-13H,14H2", "smiles": "Brc1ccccc1CSc2nnc(c3ccncc3)n2c4ccccc4"}, {"compound_id": 3427753, "pref_name": "DESGLYMIDODRINE", "inchikey": "VFRCNXKYZVQYLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3", "smiles": "COc1ccc(OC)c(c1)C(O)CN"}, {"compound_id": 3220184, "pref_name": "3-BROMO-6-METHOXY-1-(4-NITROPHENOXY)BENZENE", "inchikey": "INITWIZQTGTCFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10BrNO4/c1-18-12-7-2-9(14)8-13(12)19-11-5-3-10(4-6-11)15(16)17/h2-8H,1H3", "smiles": "COc1ccc(Br)cc1Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3243487, "pref_name": "BENZYL 3-METHYL-4-PHENYLPIPERIDINE-4-CARBOXYLATE HYDROCHLORIDE", "inchikey": "AGWBHEMNPRTIEH-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23NO2.ClH/c1-16-14-21-13-12-20(16,18-10-6-3-7-11-18)19(22)23-15-17-8-4-2-5-9-17;/h2-11,16,21H,12-15H2,1H3;1H", "smiles": "Cl.O=C(OCC=1C=CC=CC1)C2(C=3C=CC=CC3)CCNCC2C"}, {"compound_id": 3444367, "pref_name": "N-[3-CHLORO-2-(3,4-DIMETHOXYL-PHENYL)-4-OXOAZETIDIN-1-YL]ISONICOTINAMIDE", "inchikey": "HSHLCAJHHPYZAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClN3O4/c1-24-12-4-3-11(9-13(12)25-2)15-14(18)17(23)21(15)20-16(22)10-5-7-19-8-6-10/h3-9,14-15H,1-2H3,(H,20,22)", "smiles": "COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)c3ccncc3"}, {"compound_id": 3204561, "pref_name": "TRANS-2-METHYLCYCLOPROPANECARBOXYLIC ACID", "inchikey": "AYEGPMGNMOIHDL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)", "smiles": "O=C(O)C1CC1C"}, {"compound_id": 3444680, "pref_name": "4-(4-CHLORO-2-BUTYNYLSELENO)-3-(PROPARGYLTHIO)QUINOLINE", "inchikey": "FAPUWITXSCHHNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNSSe/c1-2-10-19-15-12-18-14-8-4-3-7-13(14)16(15)20-11-6-5-9-17/h1,3-4,7-8,12H,9-11H2", "smiles": "ClCC#CC[Se]c1c(SCC#C)cnc2ccccc12"}, {"compound_id": 3230440, "pref_name": "ALANYLGLUTAMINE", "inchikey": "HJCMDXDYPOUFDY-WHFBIAKZSA-N", "inchi": "InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1", "smiles": "C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O"}, {"compound_id": 2124537, "pref_name": "MAFENIDE ACETATE", "inchikey": "UILOTUUZKGTYFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2S.C2H4O2/c8-5-6-1-3-7(4-2-6)12(9,10)11;1-2(3)4/h1-4H,5,8H2,(H2,9,10,11);1H3,(H,3,4)", "smiles": "CC(=O)O.NCc1ccc(S(N)(=O)=O)cc1"}, {"compound_id": 3206814, "pref_name": "2-(N-METHYL-N-(5-NITRO-2-PYRIDYL)AMINO)ETHANOL", "inchikey": "JMCDFZGHBZLEAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O3/c1-10(4-5-12)8-3-2-7(6-9-8)11(13)14/h2-3,6,12H,4-5H2,1H3", "smiles": "CN(CCO)c1ccc(cn1)[N+](=O)[O-]"}, {"compound_id": 3254998, "pref_name": "DISODIUM 4,4'-BIS[(2-HYDROXY-1-NAPHTHYL)AZO]-5,5'-DIMETHOXY[1,1'-BIPHENYL]-2,2'-DISULPHONATE", "inchikey": "MAGDVEUMSQOTTO-UHFFFAOYSA-L", "inchi": "InChI=1/C34H26N4O10S2.2Na/c1-47-29-15-23(31(49(41,42)43)17-25(29)35-37-33-21-9-5-3-7-19(21)11-13-27(33)39)24-16-30(48-2)26(18-32(24)50(44,45)46)36-38-34-22-10-6-4-8-20(22)12-14-28(34)40;;/h3-18,39-40H,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(N=NC2=C(O)C=CC=3C=CC=CC32)=C(OC)C=C1C=4C=C(OC)C(N=NC5=C(O)C=CC=6C=CC=CC65)=CC4S(=O)(=O)[O-]"}, {"compound_id": 3193308, "pref_name": "ACTINOBOLIN", "inchikey": "PQVQBAAWCOTEBG-NSVWQLETSA-N", "inchi": "InChI=1S/C13H20N2O6/c1-4(14)12(19)15-10-5(2)21-13(20)8-6(16)3-7(17)11(18)9(8)10/h4-5,7,9-11,16-18H,3,14H2,1-2H3,(H,15,19)/t4-,5+,7+,9+,10-,11-/m0/s1", "smiles": "C[C@@H]1[C@@H]([C@@H]2[C@H]([C@@H](CC(=C2C(=O)O1)O)O)O)NC(=O)[C@H](C)N"}, {"compound_id": 3231832, "pref_name": "PIPERIDINE, 1-ETHYL-", "inchikey": "HTLZVHNRZJPSMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3", "smiles": "CCN1CCCCC1"}, {"compound_id": 3227049, "pref_name": "HOE 602", "inchikey": "FBHWXSOQXQBXER-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25N5O3/c1-10(2)21-6-12(7-22-11(3)4)23-9-20-8-18-13-5-17-15(16)19-14(13)20/h5,8,10-12H,6-7,9H2,1-4H3,(H2,16,17,19)", "smiles": "CC(C)OCC(COC(C)C)OCn1cnc2cnc(N)nc12"}, {"compound_id": 3214886, "pref_name": "6-CHLORO-N-CYCLOHEXYL-N'-ETHYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "LSBYYJMCRRFQRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18ClN5/c1-2-13-10-15-9(12)16-11(17-10)14-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,13,14,15,16,17)", "smiles": "CCNc1nc(Cl)nc(NC2CCCCC2)n1"}, {"compound_id": 3439993, "pref_name": "TOLUENE-4-SULFONIC ACID 4-[BIS-(3-BROMO-BENZYL)-AMINO]-PHENYL ESTER", "inchikey": "UFVACOIASDJAQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23Br2NO3S/c1-20-8-14-27(15-9-20)34(31,32)33-26-12-10-25(11-13-26)30(18-21-4-2-6-23(28)16-21)19-22-5-3-7-24(29)17-22/h2-17H,18-19H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N(Cc3cccc(Br)c3)Cc4cccc(Br)c4"}, {"compound_id": 3252611, "pref_name": "2-BUTOXY-1-METHYLETHYL ACETATE", "inchikey": "FUWDFGKRNIDKAE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O3/c1-4-5-6-11-7-8(2)12-9(3)10/h8H,4-7H2,1-3H3", "smiles": "O=C(OC(C)COCCCC)C"}, {"compound_id": 3215597, "pref_name": "NAFAZATROM", "inchikey": "ISBUYSPRIJRBKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2/c1-12-10-16(19)18(17-12)8-9-20-15-7-6-13-4-2-3-5-14(13)11-15/h2-7,11H,8-10H2,1H3", "smiles": "CC1=NN(CCOc2cc3ccccc3cc2)C(=O)C1"}, {"compound_id": 3193468, "pref_name": "4,5-DIHYDRO-2-[(2,3-DIMETHYLPHENOXY)METHYL]-1H-IMIDAZOLE", "inchikey": "WAAAGQHQBWTGTM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O/c1-9-4-3-5-11(10(9)2)15-8-12-13-6-7-14-12/h3-5H,6-8H2,1-2H3,(H,13,14)", "smiles": "N1=C(NCC1)COC2=CC=CC(=C2C)C"}, {"compound_id": 3252024, "pref_name": "1,3,6-NAPHTHALENETRISULFONIC ACID, 7-AMINO-", "inchikey": "GFPQSWFFPRQEHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO9S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)", "smiles": "Nc1cc2c(cc(cc2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3254808, "pref_name": "5,9,13-PENTADECATRIEN-2-ONE, 6,10,14-TRIMETHYL-, (5E,9E)-", "inchikey": "LTUMRKDLVGQMJU-IUBLYSDUSA-N", "inchi": "InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=O"}, {"compound_id": 3260462, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[5-HYDROXY-2-(4-HYDROXYPHENYL)-4-OXOCHROMEN-7-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "JBFOLLJCGUCDQP-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O"}, {"compound_id": 3221286, "pref_name": "CYCLOBUTANOL", "inchikey": "KTHXBEHDVMTNOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2", "smiles": "OC1CCC1"}, {"compound_id": 3221347, "pref_name": "15-HYDROXYEICOSATETRAENOIC ACID", "inchikey": "GQHZVWMHPQXBIA-QYANQBPOSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-6,8,10,12,15,18-19,21H,2-3,7,9,11,13-14,16-17H2,1H3,(H,22,23)/b5-4+,8-6+,12-10+,18-15+", "smiles": "CCCCCC(O)CCCCC/C=C/C=C/C=C/C=C/C(O)=O"}, {"compound_id": 3202407, "pref_name": "5-HEXYLFURAN-2(5H)-ONE", "inchikey": "DKHZWQLGZWVFFH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h7-9H,2-6H2,1H3", "smiles": "O=C1OC(C=C1)CCCCCC"}, {"compound_id": 2320944, "pref_name": "LUMEFANTRINE", "inchikey": "DYLGFOYVTXJFJP-MYYYXRDXSA-N", "inchi": "InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-", "smiles": "CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1"}, {"compound_id": 3251686, "pref_name": "2-ANTHRACENECARBOXYLIC ACID, 1-AMINO-9,10-DIHYDRO-4-[(4-METHYLPHENYL)AMINO]-9,10-DIOXO-, METHYL ESTER", "inchikey": "PGXKXIJWONSRRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O4/c1-12-7-9-13(10-8-12)25-17-11-16(23(28)29-2)20(24)19-18(17)21(26)14-5-3-4-6-15(14)22(19)27/h3-11,25H,24H2,1-2H3", "smiles": "COC(=O)c1c(N)c2c(c(Nc3ccc(C)cc3)c1)C(=O)c1c(cccc1)C2=O"}, {"compound_id": 2320620, "pref_name": "PILARALISIB", "inchikey": "QINPEPAQOBZPOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)", "smiles": "COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1"}, {"compound_id": 3214445, "pref_name": "1-CHLORO-3,5-DIFLUORO-2-NITROBENZENE", "inchikey": "MWYQVPGRHISKQU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2ClF2NO2/c7-4-1-3(8)2-5(9)6(4)10(11)12/h1-2H", "smiles": "O=[N+]([O-])C=1C(F)=CC(F)=CC1Cl"}, {"compound_id": 3452768, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(2-PHENOXYACETAMIDO)PROPANETHIOATE", "inchikey": "ZZMWBAVTHGCHGO-VQTJNVASSA-N", "inchi": "InChI=1S/C26H27NO3S/c1-19(17-21-13-15-23(16-14-21)22-9-5-3-6-10-22)31-26(29)20(2)27-25(28)18-30-24-11-7-4-8-12-24/h3-16,19-20H,17-18H2,1-2H3,(H,27,28)/t19-,20+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)COc3ccccc3"}, {"compound_id": 3243728, "pref_name": "6-METHOXY-2-NAPHTHALALDEHYDE", "inchikey": "VZBLASFLFFMMCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-8H,1H3", "smiles": "COc1cc2c(cc1)cc(C=O)cc2"}, {"compound_id": 3215219, "pref_name": "METHITURAL", "inchikey": "KEMCRVSPPRNENL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)", "smiles": "CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O"}, {"compound_id": 3242076, "pref_name": "5-ISOPROPYL-1,2,4-TRIMETHYLBENZENE", "inchikey": "POOXAYBPGIHSME-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18/c1-8(2)12-7-10(4)9(3)6-11(12)5/h6-8H,1-5H3", "smiles": "CC(C)c1c(C)cc(C)c(C)c1"}, {"compound_id": 3436628, "pref_name": "1-{5-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-3(M-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL}ETHANONE", "inchikey": "DSDYOZCXQXMBCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15Cl2N3O4/c1-12(27)25-19(11-18(24-25)13-3-2-4-15(9-13)26(28)29)21-8-7-20(30-21)14-5-6-16(22)17(23)10-14/h2-10,19H,11H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2oc(cc2)c3ccc(Cl)c(Cl)c3)c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3453619, "pref_name": "ETHYL 2-ETHYL-3-METHYL-4-OXO-6-PHENYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE", "inchikey": "JIIDXWVQFJHIRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O4/c1-4-13-11(3)15(18)14(17(19)20-5-2)16(21-13)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3", "smiles": "CCOC(=O)C1=C(OC(CC)C(C)C1=O)c2ccccc2"}, {"compound_id": 3448686, "pref_name": "6,8-DICL-D-DIBOA", "inchikey": "PKKVXWRORYRCKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2NO3/c9-4-1-5(10)8-6(2-4)11(13)7(12)3-14-8/h1-2,13H,3H2", "smiles": "ON1C(=O)COc2c(Cl)cc(Cl)cc12"}, {"compound_id": 3213153, "pref_name": "N,N-DIETHYL-1,1,1-TRIMETHYLSILYLAMINE", "inchikey": "JOOMLFKONHCLCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H19NSi/c1-6-8(7-2)9(3,4)5/h6-7H2,1-5H3", "smiles": "N(CC)(CC)[Si](C)(C)C"}, {"compound_id": 3226164, "pref_name": "(2E,6Z)-NONA-2,6-DIENYL ACETATE", "inchikey": "UHONGPVFPQQOSO-FTGFODROSA-N", "inchi": "InChI=1/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,8-9H,3,6-7,10H2,1-2H3", "smiles": "CCC=C/CCC=CCOC(=O)C"}, {"compound_id": 3198979, "pref_name": "METHYL CIS-2-METHYLCYCLOHEXANECARBOXYLATE", "inchikey": "OKLPIZJSDADMHA-SFYZADRCSA-N", "inchi": "InChI=1/C9H16O2/c1-7-5-3-4-6-8(7)9(10)11-2/h7-8H,3-6H2,1-2H3", "smiles": "COC(=O)[C@H]1CCCC[C@H]1C"}, {"compound_id": 3236287, "pref_name": "C.I. MORDANT BLACK 13", "inchikey": "VBUCPERXCODTAQ-UHFFFAOYSA-L", "inchi": "InChI=1S/C26H18N2O9S2/c29-24-18-3-1-2-4-19(18)25(30)23-22(24)20(27-14-5-9-16(10-6-14)38(32,33)34)13-21(26(23)31)28-15-7-11-17(12-8-15)39(35,36)37/h1-13,27-28,31H,(H,32,33,34)(H,35,36,37)", "smiles": "[Na+].[Na+].Oc1c(Nc2ccc(cc2)S(=O)(=O)[O-])cc(Nc2ccc(cc2)S(=O)(=O)[O-])c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 2319265, "pref_name": "SEL-120", "inchikey": "GQXLWUCQESKBSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Br2N4.ClH/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20;/h18H,2-8H2,1H3;1H", "smiles": "Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2.Cl"}, {"compound_id": 3427608, "pref_name": "N-{(S)-2-(3-CHLORO-PHENYL)-4-[4-(2-METHOXY-PHENYL)-PIPERIDIN-1-YL]-BUTYL}-N-METHYL-BENZENESULFONAMIDE ", "inchikey": "HQINIQYECXZZQZ-RUZDIDTESA-N", "inchi": "InChI=1S/C29H35ClN2O3S/c1-31(36(33,34)27-11-4-3-5-12-27)22-25(24-9-8-10-26(30)21-24)17-20-32-18-15-23(16-19-32)28-13-6-7-14-29(28)35-2/h3-14,21,23,25H,15-20,22H2,1-2H3/t25-/m1/s1", "smiles": "COc1ccccc1C2CCN(CC[C@H](CN(C)S(=O)(=O)c3ccccc3)c4cccc(Cl)c4)CC2"}, {"compound_id": 3252984, "pref_name": "3,3-ETHYLENEDIOXY-17 ALPHA-HYDROXY-5-ANDROSTENE-17 BETA-CARBONITRILE", "inchikey": "VRSHJJXUDZAQKD-CEGNMAFCSA-N", "inchi": "InChI=1S/C22H31NO3/c1-19-9-10-22(25-11-12-26-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20,24)14-23/h3,16-18,24H,4-13H2,1-2H3/t16-,17+,18+,19+,20+,21+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@]34C)OCCO5)[C@@H]1CC[C@]2(O)C#N"}, {"compound_id": 3239484, "pref_name": "4,7,7-TRIMETHYL-6-OXABICYCLO[3.2.1]OCT-3-ENE", "inchikey": "SKBXVAOMEVOTGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h4,8-9H,5-6H2,1-3H3", "smiles": "O1C2C(=CCC(C2)C1(C)C)C"}, {"compound_id": 3194900, "pref_name": "HYDROGEN 1-(3-SULPHONATOPROPYL)-2-[[3-(3-SULPHONATOPROPYL)BENZOTHIAZOL-2(3H)-YLIDENE]METHYL]QUINOLINIUM", "inchikey": "KPMOTKVHMBUWQP-UHFFFAOYSA-N", "inchi": "InChI=1/C23H24N2O6S3.H2/c26-33(27,28)15-5-13-24-19(12-11-18-7-1-2-8-20(18)24)17-23-25(14-6-16-34(29,30)31)21-9-3-4-10-22(21)32-23;/h1-4,7-12,17H,5-6,13-16H2,(H-,26,27,28,29,30,31);1H/q;+1/p-1", "smiles": "[H+].O=S(=O)([O-])CCCN1C(SC=2C=CC=CC21)=CC=3C=CC=4C=CC=CC4[N+]3CCCS(=O)(=O)[O-]"}, {"compound_id": 3244242, "pref_name": "2-PENTENENITRILE, (2E)-", "inchikey": "ISBHMJZRKAFTGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3", "smiles": "CCC=CC#N"}, {"compound_id": 3214288, "pref_name": "2,4,4-TRIMETHYL-2-PENTENE", "inchikey": "LAAVYEUJEMRIGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h6H,1-5H3", "smiles": "CC(=CC(C)(C)C)C"}, {"compound_id": 3198104, "pref_name": "BENZOIC ACID, 3,5-DIBROMO-2-HYDROXY-", "inchikey": "BFBZHSOXKROMBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)", "smiles": "OC(=O)c1c(O)c(Br)cc(Br)c1"}, {"compound_id": 3251343, "pref_name": "1,1-DI-(2-METHYLBUTOXY)ETHANE", "inchikey": "XJHDPOVDJHTDNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O2/c1-6-10(3)8-13-12(5)14-9-11(4)7-2/h10-12H,6-9H2,1-5H3", "smiles": "CCC(C)COC(C)OCC(C)CC"}, {"compound_id": 3239417, "pref_name": "FLEROXACIN", "inchikey": "XBJBPGROQZJDOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)", "smiles": "CN1CCN(CC1)c1c(F)cc2c(c1F)n(CCF)cc(C(O)=O)c2=O"}, {"compound_id": 3239231, "pref_name": "THEVETIN A", "inchikey": "WPNLWBRKPZXVGD-QMFRUYISSA-N", "inchi": "InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1", "smiles": "C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O"}, {"compound_id": 3452339, "pref_name": "5-((3-(2-OXO-2H-CHROMENE-3-YL)-1-PHENYL-1HPYRAZOL-4-YL)METHYLENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "VVKCSCJEYUSLPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14N4O5/c28-20-17(21(29)25-23(31)24-20)11-14-12-27(15-7-2-1-3-8-15)26-19(14)16-10-13-6-4-5-9-18(13)32-22(16)30/h1-12H,(H2,24,25,28,29,31)", "smiles": "O=C1NC(=O)C(=Cc2cn(nc2C3=Cc4ccccc4OC3=O)c5ccccc5)C(=O)N1"}, {"compound_id": 3244581, "pref_name": "(P-IODOPHENOXY)ACETIC ACID", "inchikey": "RKORKXFKXYYHAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7IO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "[O-]C(=O)COc1ccc(I)cc1"}, {"compound_id": 3444467, "pref_name": "N-(5-(N-(4-BROMOPHENYL)SULFAMOYL)NAPHTHALEN-1-YL)-3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDE", "inchikey": "XQNRJMBAAHCVKR-RIYZIHGNSA-N", "inchi": "InChI=1S/C25H19BrN2O5S/c26-17-9-11-18(12-10-17)28-34(32,33)24-6-2-3-19-20(24)4-1-5-21(19)27-25(31)14-8-16-7-13-22(29)23(30)15-16/h1-15,28-30H,(H,27,31)/b14-8+", "smiles": "Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4ccc(Br)cc4)cc1O"}, {"compound_id": 3440547, "pref_name": "PYRIDINE, 4-(1,3-DIOXALAN-2-YL)", "inchikey": "SVJPYQRPFAAEJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-3-9-4-2-7(1)8-10-5-6-11-8/h1-4,8H,5-6H2", "smiles": "C1COC(O1)c2ccncc2"}, {"compound_id": 3428225, "pref_name": "(Z)-5-[3,5-DIMETHOXYPHENYL)-ETHENYL]-2-METHOXYBENZENAMINE ", "inchikey": "OEQWGVQMUXYOJC-PLNGDYQASA-N", "inchi": "InChI=1S/C17H19NO3/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h4-11H,18H2,1-3H3/b5-4-", "smiles": "COc1cc(OC)cc(\\C=C/c2ccc(OC)c(N)c2)c1"}, {"compound_id": 3261245, "pref_name": "BROMOPENTAMETHYLBENZENE", "inchikey": "XPDQRULPGCFCLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Br/c1-6-7(2)9(4)11(12)10(5)8(6)3/h1-5H3", "smiles": "Cc1c(C)c(C)c(Br)c(C)c1C"}, {"compound_id": 3195513, "pref_name": "1-(1-METHOXYISOPROPOXY)PENT-2-YNE", "inchikey": "JGTYVGDJHYHGRX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-5-6-7-8-11-9(2,3)10-4/h5,8H2,1-4H3", "smiles": "C(#CCC)COC(OC)(C)C"}, {"compound_id": 3460066, "pref_name": "(Z)-2-BENZYLIDENE-4-[2-(3,4-DIMETHOXY-PHENYL)-ETHYLAMINO]-BUTYRIC ACID METHYL ESTER", "inchikey": "RNOVVORRGKEIGK-AQTBWJFISA-N", "inchi": "InChI=1S/C21H25NO4/c1-24-19-10-9-17(14-20(19)25-2)11-12-22-15-18(21(23)26-3)13-16-7-5-4-6-8-16/h4-10,13-14,22H,11-12,15H2,1-3H3/b18-13-", "smiles": "COC(=O)\\C(=C/c1ccccc1)\\CNCCc2ccc(OC)c(OC)c2"}, {"compound_id": 3229950, "pref_name": "(E)-2-(3,7-DIMETHYLOCTA-2,6-DIEN-1-YL)CYCLOPENTAN-1-ONE", "inchikey": "ZNSALEJHPSBXDK-JLHYYAGUSA-N", "inchi": "InChI=1S/C15H24O/c1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16/h6,10,14H,4-5,7-9,11H2,1-3H3/b13-10+", "smiles": "CC(C)=CCC/C(C)=C/CC1CCCC1=O"}, {"compound_id": 3236094, "pref_name": "TRISODIUM 4-AMINO-5-HYDROXY-3-[(4-NITROPHENYL)AZO]-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "DPCLMWZFRAYCIS-UHFFFAOYSA-K", "inchi": "InChI=1/C22H16N6O12S3.3Na/c23-19-18-11(9-16(42(35,36)37)20(19)26-24-12-1-5-14(6-2-12)28(30)31)10-17(43(38,39)40)21(22(18)29)27-25-13-3-7-15(8-4-13)41(32,33)34;;;/h1-10,29H,23H2,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1"}, {"compound_id": 3261459, "pref_name": "DIALLYL TRISULFIDE", "inchikey": "UBAXRAHSPKWNCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2", "smiles": "C=CCSSSCC=C"}, {"compound_id": 2318991, "pref_name": "CILOBRADINE", "inchikey": "OBUFMJDDZTXJPY-NRFANRHFSA-N", "inchi": "InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3/t21-/m0/s1", "smiles": "COc1ccc(CCN2CCC[C@H](CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC"}, {"compound_id": 3439953, "pref_name": "3-{5-[4-(4-PYRIMIDIN-2-YL-PIPERAZIN-1-YL)-6-(QUINOLIN-8-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "PQJBUIJRPVSUMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H22N10O4S/c42-26-21(18-20-6-1-2-9-22(20)43-26)25-38-39-31(45-25)46-30-36-28(41-16-14-40(15-17-41)27-33-12-5-13-34-27)35-29(37-30)44-23-10-3-7-19-8-4-11-32-24(19)23/h1-13,18H,14-17H2", "smiles": "O=C1Oc2ccccc2C=C1c3oc(Sc4nc(Oc5cccc6cccnc56)nc(n4)N7CCN(CC7)c8ncccn8)nn3"}, {"compound_id": 3430057, "pref_name": "6-(4-(METHYLTHIO)PHENYL)-5-PHENYL-2-(TRIFLUOROMETHYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE ", "inchikey": "JNZYBRHSYMYKTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12F3N3S2/c1-25-13-9-7-11(8-10-13)14-15(12-5-3-2-4-6-12)24-17(22-14)26-16(23-24)18(19,20)21/h2-10H,1H3", "smiles": "CSc1ccc(cc1)c2nc3sc(nn3c2c4ccccc4)C(F)(F)F"}, {"compound_id": 3456866, "pref_name": "4-AMINO-2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)BENZOIC ACID", "inchikey": "LSFSQZMIWIWBTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O5/c1-19-10-6-11(20-2)16-13(15-10)21-9-5-7(14)3-4-8(9)12(17)18/h3-6H,14H2,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2cc(N)ccc2C(=O)O)n1"}, {"compound_id": 3219199, "pref_name": "8,14-DIHYDROXY-EFAVIRENZ", "inchikey": "WILFXLMJFSKQRP-ZDUSSCGKSA-N", "inchi": "InChI=1S/C14H9ClF3NO4/c15-7-5-8-10(9(20)6-7)19-11(21)23-13(8,14(16,17)18)4-3-12(22)1-2-12/h5-6,20,22H,1-2H2,(H,19,21)/t13-/m0/s1", "smiles": "C1CC1(C#C[C@]1(c2cc(cc(c2N=C(O)O1)O)Cl)C(F)(F)F)O"}, {"compound_id": 3435585, "pref_name": "5-METHYLFURFURAL", "inchikey": "OUDFNZMQXZILJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3", "smiles": "Cc1oc(C=O)cc1"}, {"compound_id": 3224835, "pref_name": "ALPHA,ALPHA-BIS[4-(DIMETHYLAMINO)PHENYL]-4-(METHYLPHENYLAMINO)-1-NAPHTHALENEMETHANOL", "inchikey": "SOCBTLQQCNFNIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H35N3O/c1-35(2)27-19-15-25(16-20-27)34(38,26-17-21-28(22-18-26)36(3)4)32-23-24-33(31-14-10-9-13-30(31)32)37(5)29-11-7-6-8-12-29/h6-24,38H,1-5H3", "smiles": "CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1c2ccccc2c(cc1)N(C)c1ccccc1"}, {"compound_id": 3438517, "pref_name": "(S)-N1-(2-(HYDROXYAMINO)-2-OXOETHYL)-N1,N2-DIISOPENTYLPYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "NOXZTWCSCDTWKJ-HNNXBMFYSA-N", "inchi": "InChI=1S/C18H34N4O4/c1-13(2)7-9-19-17(24)15-6-5-10-22(15)18(25)21(11-8-14(3)4)12-16(23)20-26/h13-15,26H,5-12H2,1-4H3,(H,19,24)(H,20,23)/t15-/m0/s1", "smiles": "CC(C)CCNC(=O)[C@@H]1CCCN1C(=O)N(CCC(C)C)CC(=O)NO"}, {"compound_id": 3440129, "pref_name": "(4-PIPERIDINYLPHENYL)-1-CARBAMIC ACID 3,3-DIETHYL-4,5-DIHYDRO-2(3H)-FURANONE METHYLESTER", "inchikey": "NNXSNWTVWSFEKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N2O4/c1-3-21(4-2)14-18(27-19(21)24)15-26-20(25)22-16-8-10-17(11-9-16)23-12-6-5-7-13-23/h8-11,18H,3-7,12-15H2,1-2H3,(H,22,25)", "smiles": "CCC1(CC)CC(COC(=O)Nc2ccc(cc2)N3CCCCC3)OC1=O"}, {"compound_id": 3213229, "pref_name": "2-ETHYLANTHRAQUINONE", "inchikey": "SJEBAWHUJDUKQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9H,2H2,1H3", "smiles": "CCc1ccc2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 3195792, "pref_name": "(\u00b1)-13-ETHYL-17A-HYDROXY-18,19-DINOR-PREGN-4-EN-20-YN-3-ONE OXIME ACETATE", "inchikey": "SHUKQGIGCAITKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,17-21H,4,6-13H2,1,3H3", "smiles": "CCC12CCC3C(CCC4=CC(/CCC34)=N/O)C1CCC2(OC(C)=O)C#C"}, {"compound_id": 3434583, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 2-(2,4-DICHLOROPHENYL)ACETATE", "inchikey": "KUZQPQFHGIEYJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23Cl2NO4/c1-14-3-4-15(2)19(11-14)22-23(25(28-24(22)31)9-7-18(29)8-10-25)32-21(30)12-16-5-6-17(26)13-20(16)27/h3-6,11,13H,7-10,12H2,1-2H3,(H,28,31)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)Cc3ccc(Cl)cc3Cl)C4(CCC(=O)CC4)NC2=O"}, {"compound_id": 3239511, "pref_name": "N,N-DIMETHYL-1-ADAMANTANAMINE", "inchikey": "NFBYCNFAXLUGBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N/c1-13(2)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3", "smiles": "CN(C)C12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3209124, "pref_name": "MAGNESOCENE", "inchikey": "FUJWSHXCQJQJJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2.C5H.Mg/c2*1-2-4-5-3-1;/h1,4H;1H;/q-3;;+2", "smiles": "[Mg++]|1|2|3|4|5|6|7|8(|[CH-]9[CH-]|1[CH-]|2[CH-]|3[CH-]|49)|[CH-]%10C|5=C|6C|7=C|8%10"}, {"compound_id": 3255121, "pref_name": "4-[(4,8-DISULPHO-2-NAPHTHYL)AZO]-3-HYDROXY-2-NAPHTHOIC ACID", "inchikey": "KUNMPIQTHNYNBK-UHFFFAOYSA-N", "inchi": "InChI=1/C21H14N2O9S2/c24-20-16(21(25)26)8-11-4-1-2-5-13(11)19(20)23-22-12-9-15-14(18(10-12)34(30,31)32)6-3-7-17(15)33(27,28)29/h1-10,24H,(H,25,26)(H,27,28,29)(H,30,31,32)", "smiles": "O=C(O)C1=CC=2C=CC=CC2C(N=NC=3C=C4C(C=CC=C4S(=O)(=O)O)=C(C3)S(=O)(=O)O)=C1O"}, {"compound_id": 3249538, "pref_name": "5,7-DICHLORO-4-METHYLBENZO(B)THIOPHENE-3(2H)-ONE", "inchikey": "PYRFUPKTUOWRGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl2OS/c1-4-5(10)2-6(11)9-8(4)7(12)3-13-9/h2H,3H2,1H3", "smiles": "Cc1c(Cl)cc(Cl)c2c1C(=O)CS2"}, {"compound_id": 3197015, "pref_name": "20-ETHYL-16-METHOXY-4-METHYLACONITANE-1,8,14-TRIOL (KARAKOLINE)", "inchikey": "HKQZUYOVMYOFIT-VHNBHZRZSA-N", "inchi": "InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C"}, {"compound_id": 3441807, "pref_name": "2-CHLORO-N-(4-CHLORO-2-(2-(2,6-DICHLOROBENZYLIDENE)HYDRAZINECARBONYL)-6-METHYLPHENYL)NICOTINAMIDE", "inchikey": "NIBBAMBCMJWYFP-NCAUGAEKSA-N", "inchi": "InChI=1S/C21H14Cl4N4O2/c1-11-8-12(22)9-14(18(11)28-20(30)13-4-3-7-26-19(13)25)21(31)29-27-10-15-16(23)5-2-6-17(15)24/h2-10H,1H3,(H,28,30)(H,29,31)/b27-10-", "smiles": "Cc1cc(Cl)cc(C(=O)N\\N=C/c2c(Cl)cccc2Cl)c1NC(=O)c3cccnc3Cl"}, {"compound_id": 3434239, "pref_name": "2-(ETHYLSULFONYL)-5-(4-FLUOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "YKWYDYWVOUZXET-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9FN2O3S/c1-2-17(14,15)10-13-12-9(16-10)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3", "smiles": "CCS(=O)(=O)c1oc(nn1)c2ccc(F)cc2"}, {"compound_id": 3217947, "pref_name": "(2S,3S,4S,5R,6S)-6-[4-[2-AMINO-1-(1-HYDROXYCYCLOHEXYL)ETHYL]PHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "VNRFTNKWISCOMJ-KUIQUDTGSA-N", "inchi": "InChI=1S/C20H29NO8/c21-10-13(20(27)8-2-1-3-9-20)11-4-6-12(7-5-11)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,13-17,19,22-24,27H,1-3,8-10,21H2,(H,25,26)/t13?,14-,15-,16+,17-,19+/m0/s1", "smiles": "C1CCC(CC1)(C(CN)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3428772, "pref_name": "(2-HYDROXY-3-(1H-1,2,4-TRIAZOL-1-YL)PROPOXY)METHYLPHOSPHONIC ACID", "inchikey": "HONDKTSBXOHPBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N3O5P/c10-6(1-9-4-7-3-8-9)2-14-5-15(11,12)13/h3-4,6,10H,1-2,5H2,(H2,11,12,13)", "smiles": "OC(COCP(=O)(O)O)Cn1cncn1"}, {"compound_id": 3208529, "pref_name": "XANTHOTOXOL", "inchikey": "JWVYQQGERKEAHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H", "smiles": "Oc1c2oc(=O)ccc2cc2c1occ2"}, {"compound_id": 3453941, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(2-FLUOROBENZOYL)BENZOHYDRAZIDE", "inchikey": "IDPSJFMXNSAMMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClFN2O2/c1-18(2,3)22(17(24)12-8-4-6-10-14(12)19)21-16(23)13-9-5-7-11-15(13)20/h4-11H,1-3H3,(H,21,23)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1F)C(=O)c2ccccc2Cl"}, {"compound_id": 3214476, "pref_name": "(S)-(-)-ALPHA,ALPHA-DIPHENYL-2-PYRROLIDINEMETHANOL", "inchikey": "OGCGXUGBDJGFFY-INIZCTEOSA-N", "inchi": "InChI=1S/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2/t16-/m0/s1", "smiles": "OC([C@@H]1CCCN1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3427949, "pref_name": "1-OCTYL-1H-IMIDAZOLE ", "inchikey": "KLMZKZJCMDOKFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N2/c1-2-3-4-5-6-7-9-13-10-8-12-11-13/h8,10-11H,2-7,9H2,1H3", "smiles": "CCCCCCCCn1ccnc1"}, {"compound_id": 3226274, "pref_name": "O-METHOXYBENZENESULPHINIC ACID", "inchikey": "FLEOBKHAPXSNGY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8O3S/c1-10-6-4-2-3-5-7(6)11(8)9/h2-5H,1H3,(H,8,9)", "smiles": "O=S(O)C=1C=CC=CC1OC"}, {"compound_id": 3211609, "pref_name": "ETHANOL, 2-(4-METHYLPHENOXY)-, 1-ACETATE", "inchikey": "ZJMLZGKLUMJGSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-9-3-5-11(6-4-9)14-8-7-13-10(2)12/h3-6H,7-8H2,1-2H3", "smiles": "CC(=O)OCCOc1ccc(C)cc1"}, {"compound_id": 3240647, "pref_name": "DOXANTRAZOLE", "inchikey": "VIDCTSLIEZMQRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N4O3S/c19-13-9-3-1-2-4-11(9)22(20,21)12-7-8(5-6-10(12)13)14-15-17-18-16-14/h1-7H,(H,15,16,17,18)", "smiles": "O=C1c2c(cccc2)S(=O)(=O)c2c1ccc(c2)c1n[nH]nn1"}, {"compound_id": 3234573, "pref_name": "BIS(2-ACETOXYETHYL)PHENYLAMMONIUM ACETATE", "inchikey": "QXTMNTHBVVVMBG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO4.C2H4O2/c1-12(16)18-10-8-15(9-11-19-13(2)17)14-6-4-3-5-7-14;1-2(3)4/h3-7H,8-11H2,1-2H3;1H3,(H,3,4)", "smiles": "CC(=O)[O-].CC(=O)OCC[NH+](CCOC(=O)C)c1ccccc1"}, {"compound_id": 3203713, "pref_name": "DI(ETHYLENE GLYCOL) DIMETHACRYLATE", "inchikey": "XFCMNSHQOZQILR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O5/c1-9(2)11(13)16-7-5-15-6-8-17-12(14)10(3)4/h1,3,5-8H2,2,4H3", "smiles": "C(OC(C(C)=C)=O)COCCOC(C(C)=C)=O"}, {"compound_id": 3240099, "pref_name": "3-(3,4-DICHLOROPHENOXY)BENZALDEHYDE", "inchikey": "ABQHJSHFFLAGHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2O2/c14-12-5-4-11(7-13(12)15)17-10-3-1-2-9(6-10)8-16/h1-8H", "smiles": "Clc1c(Cl)cc(Oc2cccc(C=O)c2)cc1"}, {"compound_id": 3217906, "pref_name": "8,17-DIAMINO-7,16-DICHLORO-6,15-DIHYDROANTHRAZINE-5,9,14,18-TETRONE", "inchikey": "NBIFYLJANSMWOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H14Cl2N4O4/c29-17-19(31)13-15(27(37)11-7-3-1-5-9(11)25(13)35)21-23(17)34-22-16-14(20(32)18(30)24(22)33-21)26(36)10-6-2-4-8-12(10)28(16)38/h1-8,33-34H,31-32H2", "smiles": "Nc1c(Cl)c2c([nH]c3c([nH]2)c2c(c(N)c3Cl)c(=O)c3ccccc3c2=O)c2c1c(=O)c1ccccc1c2=O"}, {"compound_id": 3231482, "pref_name": "SODIUM 5-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-HYDROXYTOLUENE-3-SULPHONATE", "inchikey": "HLRSJCYLOAVRGQ-UHFFFAOYSA-M", "inchi": "InChI=1/C17H16N4O5S.Na/c1-10-8-13(16(22)14(9-10)27(24,25)26)18-19-15-11(2)20-21(17(15)23)12-6-4-3-5-7-12;/h3-9,15,22H,1-2H3,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC=2C=C(C=C(C2O)S(=O)(=O)[O-])C)C=3C=CC=CC3"}, {"compound_id": 3221139, "pref_name": "2,4,4',5-TETRACHLOROBIPHENYL  (PCB 74)", "inchikey": "TULCXSBAPHCWCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-11(15)12(16)6-10(9)14/h1-6H", "smiles": "ClC1=CC=C(C=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1"}, {"compound_id": 3209148, "pref_name": "7-HYDROXYISOQUINOLINE", "inchikey": "WCRKBMABEPCYII-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c11-9-2-1-7-3-4-10-6-8(7)5-9/h1-6,11H", "smiles": "Oc1ccc2ccncc2c1"}, {"compound_id": 3241836, "pref_name": "2,6-DICHLORO-3-(TRICHLOROMETHYL)PYRIDINE", "inchikey": "XLZHJPALXIYDGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl5N/c7-4-2-1-3(5(8)12-4)6(9,10)11/h1-2H", "smiles": "Clc1nc(Cl)c(cc1)C(Cl)(Cl)Cl"}, {"compound_id": 3210014, "pref_name": "2-PHENYLPROPYL 2-BUTENOATE", "inchikey": "LQWSYJWVIVLBFG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h3-9,11H,10H2,1-2H3", "smiles": "O=C(OCC(C=1C=CC=CC1)C)C=CC"}, {"compound_id": 3451039, "pref_name": "2-((5-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "VHNKFTIBBINJGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4OS/c1-11-7-8-13-14(9-11)19-15(18-13)10-23-17-21-20-16(22-17)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)", "smiles": "Cc1ccc2[nH]c(CSc3oc(nn3)c4ccccc4)nc2c1"}, {"compound_id": 3450530, "pref_name": "4-(3-BROMO-4-FLUOROPHENYL)-7-FLUORO-1H-BENZO[D][1,2]OXAZINE", "inchikey": "OQWXLGMSQLRHAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8BrF2NO/c15-12-6-8(1-4-13(12)17)14-11-3-2-10(16)5-9(11)7-19-18-14/h1-6H,7H2", "smiles": "Fc1ccc2C(=NOCc2c1)c3ccc(F)c(Br)c3"}, {"compound_id": 3446739, "pref_name": "(2S,3R,4E)-2-N-(2'-HYDROXYTETRACOSANOYL)-HEPTADECASPHINGA-4-ENE", "inchikey": "WAYLDHLWVYQNSQ-CFBMXOPXSA-N", "inchi": "InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-41,44-46H,3-33,35,37-38H2,1-2H3,(H,43,47)/b36-34+/t39-,40+,41+/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCCCCC"}, {"compound_id": 3250260, "pref_name": "HEXADILINE", "inchikey": "IVOHRXZUGYYJIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h15-18,20H,1-14H2", "smiles": "C1CCC(CC1)C(=CC2CCCCN2)C3CCCCC3"}, {"compound_id": 3214338, "pref_name": "PHENANTHREN-9-AMINE", "inchikey": "KIHQWOBUUIPWAN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2", "smiles": "NC1=CC=2C=CC=CC2C=3C=CC=CC13"}, {"compound_id": 3227642, "pref_name": "TRANS-1,2-CYCLOHEXANEDIOL", "inchikey": "PFURGBBHAOXLIO-PHDIDXHHSA-N", "inchi": "InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1", "smiles": "O[C@@H]1CCCC[C@H]1O"}, {"compound_id": 3213809, "pref_name": "3-METHYL-2-[2-[(3-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]BENZOTHIAZOLIUM IODIDE", "inchikey": "PXNGPTDWDCOFFI-UHFFFAOYSA-M", "inchi": "InChI=1/C21H21N2S2.HI/c1-4-15(13-20-22(2)16-9-5-7-11-18(16)24-20)14-21-23(3)17-10-6-8-12-19(17)25-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].S1C=2C=CC=CC2N(C1=CC(=CC=3SC=4C=CC=CC4[N+]3C)CC)C"}, {"compound_id": 3261329, "pref_name": "ETHYL 4,4,4-TRIFLUOROCROTONATE", "inchikey": "ZKRJCMKLCDWROR-ONEGZZNKSA-N", "inchi": "InChI=1S/C6H7F3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3+", "smiles": "CCOC(=O)/C=C/C(F)(F)F"}, {"compound_id": 3450779, "pref_name": "2-(4-CHLOROPHENYL)-[1,2,4]TRIAZOLO[1,5-A][1,3,5]TRIAZIN-7-AMINE", "inchikey": "MJLHCMVGCAUDBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClN6/c11-7-3-1-6(2-4-7)8-15-10-14-5-13-9(12)17(10)16-8/h1-5H,(H2,12,13,14,15,16)", "smiles": "Nc1ncnc2nc(nn12)c3ccc(Cl)cc3"}, {"compound_id": 3441549, "pref_name": "1-METHOXY-4-PROPOXYBENZENE", "inchikey": "RBRSROXEBKPPQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-8-12-10-6-4-9(11-2)5-7-10/h4-7H,3,8H2,1-2H3", "smiles": "CCCOc1ccc(OC)cc1"}, {"compound_id": 3440802, "pref_name": "CIS-(R)-3-ETHYL-3-HYDROXY-1-METHYL-N-[1-(4-BROMOPHENYL)-ETHYL]CYCLOBUTANE CARBOXAMIDE", "inchikey": "ZACJZNFOGXCIGL-LYRGGWFBSA-N", "inchi": "InChI=1S/C16H22BrNO2/c1-4-16(20)9-15(3,10-16)14(19)18-11(2)12-5-7-13(17)8-6-12/h5-8,11,20H,4,9-10H2,1-3H3,(H,18,19)/t11-,15-,16+/m1/s1", "smiles": "CC[C@@]1(O)C[C@@](C)(C1)C(=O)N[C@H](C)c2ccc(Br)cc2"}, {"compound_id": 3238177, "pref_name": "COUMAZOLINE", "inchikey": "QZRIKRJFJVVUSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O/c1-2-12-11(9-14-15-7-8-16-14)10-5-3-4-6-13(10)17-12/h3-6H,2,7-9H2,1H3,(H,15,16)", "smiles": "CCc1oc2ccccc2c1CC3=NCCN3"}, {"compound_id": 3457559, "pref_name": "N1,N4-BIS(4-FLUOROPHENYL)-N1,N4-BIS(4-METHYLBENZYL)FUMARAMIDE", "inchikey": "BJFQHAIHDSGOBF-FMQUCBEESA-N", "inchi": "InChI=1S/C32H28F2N2O2/c1-23-3-7-25(8-4-23)21-35(29-15-11-27(33)12-16-29)31(37)19-20-32(38)36(30-17-13-28(34)14-18-30)22-26-9-5-24(2)6-10-26/h3-20H,21-22H2,1-2H3/b20-19+", "smiles": "Cc1ccc(CN(C(=O)\\C=C\\C(=O)N(Cc2ccc(C)cc2)c3ccc(F)cc3)c4ccc(F)cc4)cc1"}, {"compound_id": 3427139, "pref_name": "{2-BUTYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-BENZOIMIDAZOL-4-YL}-ACETIC ACID ETHYL ESTER ", "inchikey": "UBJNXXQPJTWYNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N6O2/c1-3-5-13-26-30-25-12-8-9-22(18-27(36)37-4-2)28(25)35(26)19-20-14-16-21(17-15-20)23-10-6-7-11-24(23)29-31-33-34-32-29/h6-12,14-17H,3-5,13,18-19H2,1-2H3,(H,31,32,33,34)", "smiles": "CCCCc1nc2cccc(CC(=O)OCC)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3229650, "pref_name": "METHYL ISOBUTYRYLACETATE", "inchikey": "HNNFDXWDCFCVDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-5(2)6(8)4-7(9)10-3/h5H,4H2,1-3H3", "smiles": "CC(C(CC(=O)OC)=O)C"}, {"compound_id": 3237735, "pref_name": "3-[[4-[(2-PROPYNYLOXY)METHOXY]BUT-2-YNYL]OXY]PROPIONONITRILE", "inchikey": "OXPGMUSXXXNAOY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO3/c1-2-7-14-11-15-9-4-3-8-13-10-5-6-12/h1H,5,7-11H2", "smiles": "N#CCCOCC#CCOCOCC#C"}, {"compound_id": 3257199, "pref_name": "4-AMINO-6-(TERT-BUTYLAMINO)-1,3,5-TRIAZIN-2-OL", "inchikey": "NUISVCFZNCYUIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)", "smiles": "CC(C)(C)Nc1nc(=O)nc(N)[nH]1"}, {"compound_id": 3254202, "pref_name": "4,4'-OXYDIBUTYL DIACETATE", "inchikey": "BEGLYILTWSHMBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O5/c1-11(13)16-9-5-3-7-15-8-4-6-10-17-12(2)14/h3-10H2,1-2H3", "smiles": "CC(=O)OCCCCOCCCCOC(=O)C"}, {"compound_id": 3249603, "pref_name": "1-(3,5-DIMETHOXYPHENYL)-1-METHYLETHYL CARBAZATE", "inchikey": "RDYVDEBOFNOSEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O4/c1-12(2,18-11(15)14-13)8-5-9(16-3)7-10(6-8)17-4/h5-7H,13H2,1-4H3,(H,14,15)", "smiles": "COc1cc(cc(OC)c1)C(C)(C)OC(=O)NN"}, {"compound_id": 3438659, "pref_name": "4-(4-FLUOROPHENYL)-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE", "inchikey": "FTPDHCWZOIMFNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12FNOS/c16-12-5-7-13(8-6-12)17-9-11-3-1-2-4-14(11)18-10-15(17)19/h1-8H,9-10H2", "smiles": "Fc1ccc(cc1)N2Cc3ccccc3OCC2=S"}, {"compound_id": 3434255, "pref_name": "4-CHLORO-N-(2-CHLORO-1-(4-CHLOROPHENYL)ETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "DTFHVJFJFXUGSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16Cl3N3O/c1-3-11-13(18)14(21(2)20-11)15(22)19-12(8-16)9-4-6-10(17)7-5-9/h4-7,12H,3,8H2,1-2H3,(H,19,22)", "smiles": "CCc1nn(C)c(C(=O)NC(CCl)c2ccc(Cl)cc2)c1Cl"}, {"compound_id": 3256058, "pref_name": "METHYL 4-METHOXY-1H-INDOLE-2-CARBOXYLATE", "inchikey": "GLCZQTLCVLVFGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO3/c1-14-10-5-3-4-8-7(10)6-9(12-8)11(13)15-2/h3-6,12H,1-2H3", "smiles": "COC1=CC=CC2=C1C=C(N2)C(=O)OC"}, {"compound_id": 3202091, "pref_name": "N,N-DIMETHYL-N-OCTYLBENZENEMETHANAMINIUM", "inchikey": "SHFLYPPECXRCFO-UHFFFAOYSA-N", "smiles": "CCCCCCCC[N+](C)(C)CC1=CC=CC=C1"}, {"compound_id": 3238823, "pref_name": "5-ETHYLFURAN-2(5H)-ONE", "inchikey": "GOUILHYTHSOMQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O2/c1-2-5-3-4-6(7)8-5/h3-5H,2H2,1H3", "smiles": "O=C1OC(C=C1)CC"}, {"compound_id": 3433084, "pref_name": "3-(4-FLUOROBENZYLAMINO)-5-METHOXY-2-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "IDJSJOGUJBZKDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16FNO3/c1-11-17(21-10-12-6-8-13(20)9-7-12)19(23)16-14(18(11)22)4-3-5-15(16)24-2/h3-9,21H,10H2,1-2H3", "smiles": "COc1cccc2C(=O)C(=C(NCc3ccc(F)cc3)C(=O)c12)C"}, {"compound_id": 3259052, "pref_name": "ECHINOPSINE", "inchikey": "CSJAXRKDCCWCSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3", "smiles": "Cn1ccc(=O)c2c1cccc2"}, {"compound_id": 3254691, "pref_name": "PIPERALIN", "inchikey": "BZGLBXYQOMFXAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3", "smiles": "CC1CCCCN1CCCOC(=O)C2=CC(=C(C=C2)Cl)Cl"}, {"compound_id": 3217534, "pref_name": "PHENOL, 5-METHYL-2-(1-METHYLETHYL)-, 1-ACETATE", "inchikey": "WFMIUXMJJBBOGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3", "smiles": "CC(C)c1ccc(C)cc1OC(C)=O"}, {"compound_id": 3246343, "pref_name": "3-BROMO-N-(4-BROMOPHENYL)-5-CHLORO-2-HYDROXYBENZENECARBOXIMIDOYL CHLORIDE", "inchikey": "HYPSHHXYXHUXLY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H7Br2Cl2NO/c14-7-1-3-9(4-2-7)18-13(17)10-5-8(16)6-11(15)12(10)19/h1-6,19H", "smiles": "ClC=1C=C(Br)C(O)=C(C1)C(Cl)=NC2=CC=C(Br)C=C2"}, {"compound_id": 3450406, "pref_name": "3-AMINO-7-CHLORO-2-((4-CHLOROPHENOXY)METHYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "JOXOYWYULMMDTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2N3O2/c16-9-1-4-11(5-2-9)22-8-14-19-13-7-10(17)3-6-12(13)15(21)20(14)18/h1-7H,8,18H2", "smiles": "NN1C(=Nc2cc(Cl)ccc2C1=O)COc3ccc(Cl)cc3"}, {"compound_id": 3456925, "pref_name": "5-((2-(((1-(4-FLUOROPHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)(METHOXY)METHYL)-3-METHYLISOXAZOLE", "inchikey": "YSZJLXUFYKKELA-CLKIXKSOSA-N", "inchi": "InChI=1S/C21H20FN3O2/c1-14-12-20(27-25-14)21(26-3)19-7-5-4-6-17(19)13-23-24-15(2)16-8-10-18(22)11-9-16/h4-13,21H,1-3H3/b23-13+,24-15+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3ccc(F)cc3"}, {"compound_id": 3429630, "pref_name": "3-BENZYL-5-((2,4-DICHLOROTHIAZOL-5-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "NCQSCMXQDFNABK-POHAHGRESA-N", "inchi": "InChI=1S/C14H8Cl2N2O2S2/c15-11-9(21-13(16)17-11)6-10-12(19)18(14(20)22-10)7-8-4-2-1-3-5-8/h1-6H,7H2/b10-6-", "smiles": "Clc1nc(Cl)c(\\C=C\\2/SC(=O)N(Cc3ccccc3)C2=O)s1"}, {"compound_id": 3197624, "pref_name": "10H-PHENOTHIAZINE-10-CARBONYL CHLORIDE", "inchikey": "MJRIZSDRKPPHTK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8ClNOS/c14-13(16)15-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)15/h1-8H", "smiles": "O=C(Cl)N1C=2C=CC=CC2SC=3C=CC=CC31"}, {"compound_id": 3456882, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-ETHYLBENZOIC ACID", "inchikey": "YDKIXYQGCFLPKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O5/c1-4-9-6-5-7-10(13(9)14(18)19)22-15-16-11(20-2)8-12(17-15)21-3/h5-8H,4H2,1-3H3,(H,18,19)", "smiles": "CCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O"}, {"compound_id": 3122992, "pref_name": "BERSIPOROCIN", "inchikey": "VXCNMWNXDDMFSX-YPMHNXCESA-N", "inchi": "InChI=1S/C15H19Cl2N3O/c16-10-5-6-12-15(14(10)17)19-9-20(12)8-2-3-11-13(21)4-1-7-18-11/h5-6,9,11,13,18,21H,1-4,7-8H2/t11-,13+/m1/s1", "smiles": "O[C@H]1CCCN[C@@H]1CCCn1cnc2c(Cl)c(Cl)ccc21"}, {"compound_id": 3196287, "pref_name": "6-TERT-BUTYL-4-(MORPHOLINOMETHYL)-O-CRESOL", "inchikey": "NEXDPQSALYOYQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2/c1-12-9-13(11-17-5-7-19-8-6-17)10-14(15(12)18)16(2,3)4/h9-10,18H,5-8,11H2,1-4H3", "smiles": "Cc1c(O)c(cc(CN2CCOCC2)c1)C(C)(C)C"}, {"compound_id": 3236685, "pref_name": "OCTADECYL (((4-HYDROXY-3,5-DIMETHYLPHENYL)METHYL)THIO)ACETATE", "inchikey": "IXVLEAZXSJJKFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H50O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-28(30)24-33-23-27-21-25(2)29(31)26(3)22-27/h21-22,31H,4-20,23-24H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CSCc1cc(C)c(O)c(C)c1"}, {"compound_id": 3437824, "pref_name": "2-[(4'-OXO-3'-CHLORO-2'-{M-NITROPHENYL}-AZETIDIN-1'-YLAMINO)-METHYL]-3-[N-ISONICOTINAMIDE-YL]-QUINAZOLINE-4-ONE", "inchikey": "ZDVVVCZZLZPYBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18ClN7O5/c25-20-21(15-4-3-5-16(12-15)32(36)37)31(24(20)35)27-13-19-28-18-7-2-1-6-17(18)23(34)30(19)29-22(33)14-8-10-26-11-9-14/h1-12,20-21,27H,13H2,(H,29,33)", "smiles": "[O-][N+](=O)c1cccc(c1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5"}, {"compound_id": 3198932, "pref_name": "BETA-OCIMENE", "inchikey": "IHPKGUQCSIINRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3", "smiles": "C=CC(C)=CCC=C(C)C"}, {"compound_id": 2126392, "pref_name": "DAPACONAZOLE", "inchikey": "FUAHXHWSMYFWGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15Cl2F3N2O/c20-15-5-6-16(17(21)9-15)18(10-26-8-7-25-12-26)27-11-13-1-3-14(4-2-13)19(22,23)24/h1-9,12,18H,10-11H2", "smiles": "FC(F)(F)c1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3432025, "pref_name": "SID7971978 ", "inchikey": "WQWLWMHHMQYNIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3/c1-2-6-13-11(5-1)12(9-10-17-13)16-18-14-7-3-4-8-15(14)19-16/h1-10H,(H,18,19)", "smiles": "c1ccc2[nH]c(nc2c1)c3ccnc4ccccc34"}, {"compound_id": 3220711, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-DIHYDROXY-4,8-BIS(HYDROXYAMINO)-", "inchikey": "JVIPAPNJSFTNSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O6/c17-7-3-1-5(15-21)9-11(7)14(20)10-6(16-22)2-4-8(18)12(10)13(9)19/h1-4,15-18,21-22H", "smiles": "ONc1ccc(O)c2c1C(=O)c1c(O)ccc(NO)c1C2=O"}, {"compound_id": 3215987, "pref_name": "(Z)-9,9-DIMETHOXYNON-3-ENE", "inchikey": "UVCRVXVBFFMDFR-WAYWQWQTSA-N", "inchi": "InChI=1/C11H22O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h5-6,11H,4,7-10H2,1-3H3", "smiles": "O(C)C(OC)CCCCC=CCC"}, {"compound_id": 3433921, "pref_name": "2-(ETHOXYCARBONYL)ALLYL 2-CHLORO-5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)BENZOATE", "inchikey": "ACCRADSNNAMVBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl2F3O5/c1-3-28-18(26)11(2)10-29-19(27)14-9-13(5-6-15(14)21)30-17-7-4-12(8-16(17)22)20(23,24)25/h4-9H,2-3,10H2,1H3", "smiles": "CCOC(=O)C(=C)COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl"}, {"compound_id": 3228440, "pref_name": "BUTANOIC ACID, 2-METHYLENE-, 2-METHYLPROPYL ESTER", "inchikey": "XIADDNKBYXBWMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h7H,4-6H2,1-3H3", "smiles": "CCC(=C)C(=O)OCC(C)C"}, {"compound_id": 3231309, "pref_name": "8-CHLORONAPHTHALENE-1-SULPHONIC ACID", "inchikey": "OPFNCYFEIBUZHU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7ClO3S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6H,(H,12,13,14)", "smiles": "O=S(=O)(O)C1=CC=CC=2C=CC=C(Cl)C21"}, {"compound_id": 3220652, "pref_name": "ACETAMIDE, N-(4-METHOXY-3-NITROPHENYL)-", "inchikey": "MYIUWCZXTNZSMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O4/c1-6(12)10-7-3-4-9(15-2)8(5-7)11(13)14/h3-5H,1-2H3,(H,10,12)", "smiles": "COc1c(cc(NC(=O)C)cc1)[N+](=O)[O-]"}, {"compound_id": 3193275, "pref_name": "20-HYDROXY-3,6,9,12,15,18-HEXAOXAICOSYL PALMITATE", "inchikey": "VWCYETJWZCXPEI-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCCCC"}, {"compound_id": 3250226, "pref_name": "DIISOPROPYL UNDECANEDIOATE", "inchikey": "GCRTUVFYDATJEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O4/c1-14(2)20-16(18)12-10-8-6-5-7-9-11-13-17(19)21-15(3)4/h14-15H,5-13H2,1-4H3", "smiles": "CC(C)OC(=O)CCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3230594, "pref_name": "TILLAM SULFOXIDE", "inchikey": "CLVBKBBNAPWYIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO2S/c1-4-7-8-11(6-3)10(12)14(13)9-5-2/h4-9H2,1-3H3", "smiles": "CCCCN(CC)C(=O)S(=O)CCC"}, {"compound_id": 3451148, "pref_name": "3-(5-P-TOLYL-1,3,4-THIADIAZOL-2-YL)-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "AIORTOYZGXZLNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N4OS/c1-11-5-7-12(8-6-11)15-19-20-16(23-15)13-10-18-14-4-2-3-9-21(14)17(13)22/h2-10H,1H3", "smiles": "Cc1ccc(cc1)c2nnc(s2)C3=CN=C4C=CC=CN4C3=O"}, {"compound_id": 3458139, "pref_name": "5,5'-(4-(3,4-DIFLUOROBENZYL)-5-HYDROXY-2-OXO-6-PHENETHYLDIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)BIS(2-FLUORO-N'-HYDROXYBENZIMIDAMIDE)", "inchikey": "WGXZBDQOFJWVQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H34F4N6O4/c36-26-10-7-22(14-24(26)33(40)42-48)18-44-30(13-9-20-4-2-1-3-5-20)32(46)31(17-21-6-12-28(38)29(39)16-21)45(35(44)47)19-23-8-11-27(37)25(15-23)34(41)43-49/h1-8,10-12,14-16,30-32,46,48-49H,9,13,17-19H2,(H2,40,42)(H2,41,43)", "smiles": "N\\C(=N\\O)\\c1cc(CN2C(CCc3ccccc3)C(O)C(Cc4ccc(F)c(F)c4)N(Cc5ccc(F)c(c5)\\C(=N/O)\\N)C2=O)ccc1F"}, {"compound_id": 3450604, "pref_name": "(E)-3-CHLORO-N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)PHENYL)PROP-2-ENE-1-SULFONAMIDE", "inchikey": "JTCFCJLCJDDLMJ-VMPITWQZSA-N", "inchi": "InChI=1S/C16H18ClN3O5S/c1-24-13-10-14(25-2)19-16(18-13)15(21)11-6-3-4-7-12(11)20-26(22,23)9-5-8-17/h3-8,10,15,20-21H,9H2,1-2H3/b8-5+", "smiles": "COc1cc(OC)nc(n1)C(O)c2ccccc2NS(=O)(=O)C\\C=C\\Cl"}, {"compound_id": 3247711, "pref_name": "PHENOL, DIPENTYL-, HYDROGEN PHOSPHATE", "inchikey": "AVDUUCITKNRPLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H51O4P/c1-5-9-13-19-27-21-17-25-31(29(27)23-15-11-7-3)35-37(33,34)36-32-26-18-22-28(20-14-10-6-2)30(32)24-16-12-8-4/h17-18,21-22,25-26H,5-16,19-20,23-24H2,1-4H3,(H,33,34)", "smiles": "CCCCCc1cccc(OP(=O)(O)Oc2cccc(CCCCC)c2CCCCC)c1CCCCC"}, {"compound_id": 2321013, "pref_name": "OXYPHENISATIN ACETATE", "inchikey": "PHPUXYRXPHEJDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)", "smiles": "CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1"}, {"compound_id": 3235486, "pref_name": "BENZENEMETHANOL, .ALPHA.-[(1S)-1-AMINOETHYL]-, (.ALPHA.R)-", "inchikey": "DLNKOYKMWOXYQA-CBAPKCEASA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m0/s1", "smiles": "C[C@H](N)[C@H](O)c1ccccc1"}, {"compound_id": 3221950, "pref_name": "DIGALLOYL TRIOLEATE", "inchikey": "SJUICWRGMCUHTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O12/c1-8(21)29-15-6-12(7-16(30-9(2)22)18(15)31-10(3)23)20(28)32-14-5-11(19(26)27)4-13(24)17(14)25/h4-7,24-25H,1-3H3,(H,26,27)", "smiles": "CC(=O)Oc1cc(cc(OC(C)=O)c1OC(C)=O)C(=O)Oc2cc(cc(O)c2O)C(O)=O"}, {"compound_id": 3222387, "pref_name": "N-D-GLUCONOYL-L-LEUCINE", "inchikey": "ODWILBCFLAFDSM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23NO8/c1-5(2)3-6(12(20)21)13-11(19)10(18)9(17)8(16)7(15)4-14/h5-10,14-18H,3-4H2,1-2H3,(H,13,19)(H,20,21)", "smiles": "O=C(O)C(NC(=O)C(O)C(O)C(O)C(O)CO)CC(C)C"}, {"compound_id": 3232130, "pref_name": "GLYCITEIN", "inchikey": "DXYUAIFZCFRPTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3", "smiles": "COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O"}, {"compound_id": 3206965, "pref_name": "9(10H)-ACRIDINONE", "inchikey": "FZEYVTFCMJSGMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)", "smiles": "O=c1c2ccccc2[nH]c2ccccc12"}, {"compound_id": 3459835, "pref_name": "(6R,9R,12R,15R,18R)-6-(4-AMINOBUTYL)-15-(4-HYDROXYBENZYL)-9-ISOBUTYL-12-ISOPROPYL-18-METHYL-1,4,7,10,13,16-HEXAOXO-1-((R)-PYRROLIDIN-2-YL)-2,5,8,11,14,17-HEXAAZANONADECAN-19-OIC ACID", "inchikey": "NEKQLDHWWBDTMG-ARLQZARQSA-N", "inchi": "InChI=1S/C36H58N8O9/c1-20(2)17-27(42-32(48)26(9-6-7-15-37)41-29(46)19-39-31(47)25-10-8-16-38-25)34(50)44-30(21(3)4)35(51)43-28(33(49)40-22(5)36(52)53)18-23-11-13-24(45)14-12-23/h11-14,20-22,25-28,30,38,45H,6-10,15-19,37H2,1-5H3,(H,39,47)(H,40,49)(H,41,46)(H,42,48)(H,43,51)(H,44,50)(H,52,53)/t22-,25-,26-,27-,28-,30-/m1/s1", "smiles": "CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@H]1CCCN1)C(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)O"}, {"compound_id": 3214011, "pref_name": "2-IODOBUTANE", "inchikey": "IQRUSQUYPCHEKN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9I/c1-3-4(2)5/h4H,3H2,1-2H3", "smiles": "IC(C)CC"}, {"compound_id": 3219478, "pref_name": "\u0394-RIBONO-1,4-LACTONE", "inchikey": "CUOKHACJLGPRHD-BXXZVTAOSA-N", "inchi": "InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1", "smiles": "O=C1OC(CO)C(O)C1O"}, {"compound_id": 3237627, "pref_name": "GLYCERIDES, C14-22 MONO-, ACETATES", "inchikey": "HUQABGDIJUXLRG-UHFFFAOYSA-N", "inchi": "InChI=1/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21-23(20-24)27-22(2)25/h23-24H,3-21H2,1-2H3", "smiles": "O=C(OC(CO)COCCCCCCCCCCCCCCCCCC)C"}, {"compound_id": 3449650, "pref_name": "7-BETA-OBACUNOL", "inchikey": "ADZYDUJXHKLXCN-ZWMKTBOPSA-N", "inchi": "InChI=1S/C26H32O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-17,19-20,27H,6,10,12H2,1-5H3/t15-,16+,17+,19-,20-,23-,24+,25+,26-/m1/s1", "smiles": "CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1C[C@H](O)[C@]3(C)[C@@H]2CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]345)c6cocc6"}, {"compound_id": 3193409, "pref_name": "2,6-DIMETHOXY-3-NITROBENZOIC ACID", "inchikey": "YIKBQFPTPKEFSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO6/c1-15-6-4-3-5(10(13)14)8(16-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)", "smiles": "COc1c(C(=O)O)c(OC)c(cc1)[N+](=O)[O-]"}, {"compound_id": 3449677, "pref_name": "3-O-BENZOYL-3-DETIGLOYLISOSWIETENINE", "inchikey": "YFQHKPUIYAXKQG-ZGBSLNPLSA-N", "inchi": "InChI=1S/C34H38O9/c1-32(2)25(30(38)42-19-9-7-6-8-10-19)21-15-20-22(34(4,28(21)37)27(32)26(36)31(39)40-5)11-13-33(3)23(20)16-24(35)43-29(33)18-12-14-41-17-18/h6-10,12,14-15,17,21-23,25-27,29,36H,11,13,16H2,1-5H3/t21-,22-,23-,25-,26+,27-,29-,33+,34+/m0/s1", "smiles": "COC(=O)[C@H](O)[C@H]1C(C)(C)[C@@H]([C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c5cocc5)[C@@]1(C)C2=O)C(=O)Oc6ccccc6"}, {"compound_id": 3454988, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-(TRIFLUOROMETHYL)BENZOYL)BENZOHYDRAZIDE", "inchikey": "VHFPPNOCTTYTFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClF3N2O2/c1-18(2,3)25(17(27)14-6-4-5-7-15(14)20)24-16(26)12-8-10-13(11-9-12)19(21,22)23/h4-11H,1-3H3,(H,24,26)", "smiles": "CC(C)(C)N(NC(=O)c1ccc(cc1)C(F)(F)F)C(=O)c2ccccc2Cl"}, {"compound_id": 3432798, "pref_name": "SID512084 ", "inchikey": "FUPXCYFCYPDSKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O/c14-9-5-6-11-10(8-9)13(17)16-7-3-1-2-4-12(16)15-11/h5-6,8H,1-4,7,14H2", "smiles": "Nc1ccc2N=C3CCCCCN3C(=O)c2c1"}, {"compound_id": 3224661, "pref_name": "1,4-DIMETHYLCYCLOPENTENE", "inchikey": "YYDXWNZZLPCQSL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12/c1-6-3-4-7(2)5-6/h3,7H,4-5H2,1-2H3", "smiles": "C1=C(C)CC(C)C1"}, {"compound_id": 3451651, "pref_name": "(S)-3-(4-CHLOROPHENYL)-2-((2S,3S,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)THIAZOLIDIN-4-ONE", "inchikey": "DYUVTKQYBKMRNC-CYDRSHDDSA-N", "inchi": "InChI=1S/C14H16ClNO5S/c15-7-1-3-8(4-2-7)16-10(18)6-22-14(16)13-12(20)11(19)9(5-17)21-13/h1-4,9,11-14,17,19-20H,5-6H2/t9-,11-,12+,13+,14+/m1/s1", "smiles": "OC[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)[C@@H]2SCC(=O)N2c3ccc(Cl)cc3"}, {"compound_id": 3201115, "pref_name": "6-MERCAPTO-3-PYRIDINECARBOXYLIC ACID", "inchikey": "JWWGTYCXARQFOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO2S/c8-6(9)4-1-2-5(10)7-3-4/h1-3H,(H,7,10)(H,8,9)", "smiles": "OC(=O)c1c[nH]c(=S)cc1"}, {"compound_id": 3250402, "pref_name": "[CYANO-[4-FLUORO-3-(4-HYDROXYPHENOXY)PHENYL]METHYL] (1S,3R)-3-(2,2-DICHLOROETHENYL)-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "GGHOICXUOHBFJW-BEHPGTHXSA-N", "inchi": "InChI=1S/C22H18Cl2FNO4/c1-22(2)15(10-19(23)24)20(22)21(28)30-18(11-26)12-3-8-16(25)17(9-12)29-14-6-4-13(27)5-7-14/h3-10,15,18,20,27H,1-2H3/t15-,18?,20+/m0/s1", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C#N)c1ccc(c(c1)Oc1ccc(cc1)O)F"}, {"compound_id": 2124060, "pref_name": "FOSPHENYTOIN SODIUM", "inchikey": "GQPXYJNXTAFDLT-UHFFFAOYSA-L", "inchi": "InChI=1S/C16H15N2O6P.2Na/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23;;/h1-10H,11H2,(H,17,20)(H2,21,22,23);;/q;2*+1/p-2", "smiles": "O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-].[Na+].[Na+]"}, {"compound_id": 3223630, "pref_name": "1-BROMO-2-METHYLCYCLOHEXANE", "inchikey": "KWQRRNDZNAXRGO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13Br/c1-6-4-2-3-5-7(6)8/h6-7H,2-5H2,1H3", "smiles": "BrC1CCCCC1C"}, {"compound_id": 3226775, "pref_name": "3,5,9,11-TETRAOXATRIDECANE, 7-(1-ETHOXYETHOXY)-4,10-DIMETHYL-", "inchikey": "NSVOKCWMHBVBIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32O6/c1-7-16-12(4)19-10-15(21-14(6)18-9-3)11-20-13(5)17-8-2/h12-15H,7-11H2,1-6H3", "smiles": "CCOC(C)OCC(COC(C)OCC)OC(C)OCC"}, {"compound_id": 3442984, "pref_name": "1-TERT-BUTYL-7-(4-ETHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "MWUSGAORMWWVMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O3/c1-5-21-8-10-22(11-9-21)14-6-7-15-17(12-14)23(20(2,3)4)13-16(18(15)24)19(25)26/h6-7,12-13H,5,8-11H2,1-4H3,(H,25,26)", "smiles": "CCN1CCN(CC1)c2ccc3C(=O)C(=CN(c3c2)C(C)(C)C)C(=O)O"}, {"compound_id": 3460726, "pref_name": "5,4'-DIMETHOXY-7,3',5''-TRIHYDROXYFLAVANONE-3-O-BETA-DRHAMNOPYRANOSIDE", "inchikey": "NIKLOHWKUDCTCH-YKAMKOFUSA-N", "inchi": "InChI=1S/C23H26O12/c1-8-16(27)18(29)19(30)23(33-8)35-22-17(28)15-13(31-2)6-10(24)7-14(15)34-20(22)9-4-11(25)21(32-3)12(26)5-9/h4-8,16,18-20,22-27,29-30H,1-3H3/t8-,16-,18+,19+,20-,22+,23+/m1/s1", "smiles": "COc1cc(O)cc2O[C@@H]([C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C(=O)c12)c4cc(O)c(OC)c(O)c4"}, {"compound_id": 3222307, "pref_name": "7-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "UGIGSDAVKXWWJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O5S/c1-8-4-14(18)16(15-8)10-2-3-12-9(5-10)6-11(7-13(12)17)22(19,20)21/h2-3,5-7,17H,4H2,1H3,(H,19,20,21)", "smiles": 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"inchikey": "YSXKPIUOCJLQIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2", "smiles": "OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2"}, {"compound_id": 3225560, "pref_name": "(3BETA)-SOLANID-5-EN-3-YL BETA-D-GLUCOPYRANOSIDE (GAMMA-CHACONINE)", "inchikey": "IDGKMGZVTKHZDA-OSCYGWHCSA-N", "inchi": "InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1", "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C"}, {"compound_id": 3223407, "pref_name": "N-METHYLPHENACETIN", "inchikey": "LLYKXHAEYFJRQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-4-14-11-7-5-10(6-8-11)12(3)9(2)13/h5-8H,4H2,1-3H3", "smiles": "CCOc1ccc(cc1)N(C)C(C)=O"}, {"compound_id": 3207392, "pref_name": "A-[BIS(2-HYDROXYETHYL)AMINO]-4-NONYL-O-CRESOL", "inchikey": "SRFJBZVWGULNFE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H35NO3/c1-2-3-4-5-6-7-8-9-18-10-11-20(24)19(16-18)17-21(12-14-22)13-15-23/h10-11,16,22-24H,2-9,12-15,17H2,1H3", "smiles": "OC1=CC=C(C=C1CN(CCO)CCO)CCCCCCCCC"}, {"compound_id": 3193113, "pref_name": "2-NITRO-7-METHOXYNAPHTHO[2,1-B]FURAN", "inchikey": "BRRIJZQYTOFDAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO4/c1-17-9-3-4-10-8(6-9)2-5-12-11(10)7-13(18-12)14(15)16/h2-7H,1H3", "smiles": "COc1ccc2c(ccc3oc(cc23)[N+]([O-])=O)c1"}, {"compound_id": 3231044, "pref_name": "PHENOL, 2,5-BIS(1-METHYLETHYL)-", "inchikey": "VFNUNYPYULIJSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-8(2)10-5-6-11(9(3)4)12(13)7-10/h5-9,13H,1-4H3", "smiles": "CC(C)c1cc(O)c(cc1)C(C)C"}, {"compound_id": 3218901, "pref_name": "2-HYDROXY-N-METHYL-N-PHENYLPROPANAMIDE", "inchikey": "YOZNZNZSJNNALS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3", "smiles": "CC(O)C(=O)N(C)c1ccccc1"}, {"compound_id": 3453993, "pref_name": "4-PROPOXYBENZIMIDAMIDE HYDROCHLORIDE", "inchikey": "VBLWCVVIHQWWFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O.ClH/c1-2-7-13-9-5-3-8(4-6-9)10(11)12;/h3-6H,2,7H2,1H3,(H3,11,12);1H", "smiles": "Cl.CCCOc1ccc(cc1)C(=N)N"}, {"compound_id": 3443039, "pref_name": "10-[3'-(N-DIETHYL AMINO)PROPYL)-1,3-DIMETHYL-10H-ACRIDINONE", "inchikey": "YFMJEFQOPWSRGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O/c1-5-23(6-2)12-9-13-24-19-11-8-7-10-18(19)22(25)21-17(4)14-16(3)15-20(21)24/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3", "smiles": "CCN(CC)CCCN1c2ccccc2C(=O)c3c(C)cc(C)cc13"}, {"compound_id": 3215354, "pref_name": "6,7-BIS(MESYLOXY)-3-(4-METHOXYPHENYL)-4-BENZOPYRONE", "inchikey": "SNMFEUASECRBOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O9S2/c1-24-12-6-4-11(5-7-12)14-10-25-15-9-17(27-29(3,22)23)16(26-28(2,20)21)8-13(15)18(14)19/h4-10H,1-3H3", "smiles": "COC1=CC=C(C=C1)C1=COC2=CC(OS(C)(=O)=O)=C(OS(C)(=O)=O)C=C2C1=O"}, {"compound_id": 3260563, "pref_name": "MOEXIPRILAT", "inchikey": "CMPAGYDKASJORH-YSSFQJQWSA-N", "inchi": "InChI=1S/C25H30N2O7/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32)/t15-,19-,20-/m0/s1", "smiles": "COc1cc2C[C@H](N(Cc2cc1OC)C(=O)[C@H](C)N[C@@H](CCc3ccccc3)C(O)=O)C(O)=O"}, {"compound_id": 3232079, "pref_name": "N-PROPYL-N'-NITRO-N-NITROSOGUANIDINE", "inchikey": "PVVCHFOAZOVDRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N5O3/c1-2-3-8(7-10)4(5)6-9(11)12/h2-3H2,1H3,(H2,5,6)", "smiles": "CCCN(N=O)/C(=N/[N+](=O)[O-])/N"}, {"compound_id": 3227208, "pref_name": "N-[4-(BENZOYLAMINO)PHENYL]-3-HYDROXY-4-[[2-METHYL-5-[[(2,4,5-TRICHLOROPHENYL)AMINO]CARBONYL]PHENYL]AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "QUSGMFJVBZTEIU-UHFFFAOYSA-N", "inchi": "InChI=1/C38H26Cl3N5O4/c1-21-11-12-24(37(49)44-33-20-30(40)29(39)19-31(33)41)18-32(21)45-46-34-27-10-6-5-9-23(27)17-28(35(34)47)38(50)43-26-15-13-25(14-16-26)42-36(48)22-7-3-2-4-8-22/h2-20,47H,1H3,(H,42,48)(H,43,50)(H,44,49)", "smiles": "O=C(NC1=CC=C(C=C1)NC(=O)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4C)C(=O)NC5=CC(Cl)=C(Cl)C=C5Cl)=C2O)C=6C=CC=CC6"}, {"compound_id": 3234257, "pref_name": "N,N'-DIACETYLADIPOHYDRAZIDE", "inchikey": "FDSWXSIYVKPLBE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18N4O4/c1-7(15)13-14(8(2)16)10(18)6-4-3-5-9(17)12-11/h3-6,11H2,1-2H3,(H,12,17)(H,13,15)", "smiles": "O=C(NN(C(=O)C)C(=O)CCCCC(=O)NN)C"}, {"compound_id": 3251386, "pref_name": "METHYL PENTA-2,4-DIENOATE", "inchikey": "LJDLNNZTQJVBNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O2/c1-3-4-5-6(7)8-2/h3-5H,1H2,2H3", "smiles": "O=C(OC)C=CC=C"}, {"compound_id": 3227044, "pref_name": "HEXA-2,4-DIENYL ISOBUTYRATE", "inchikey": "CVYBRMSQMLJGOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-4-5-6-7-8-12-10(11)9(2)3/h4-7,9H,8H2,1-3H3", "smiles": "C/C=C/C=CCOC(=O)C(C)C"}, {"compound_id": 3441372, "pref_name": "CIS-RAC-2-(2-(NONYLOXY)CYCLOPENT-3-ENYL)ETHANOL", "inchikey": "DAKXSJKZMAHMNR-HOTGVXAUSA-N", "inchi": "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-14-18-16-11-9-10-15(16)12-13-17/h9,11,15-17H,2-8,10,12-14H2,1H3/t15-,16-/m0/s1", "smiles": "CCCCCCCCCO[C@H]1C=CC[C@H]1CCO"}, {"compound_id": 3432720, "pref_name": "(2E)-3-(2-CHLORO-8-METHYLQUINOLIN-3-YL)-1-(5-CHLOROTHIEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "KGTNDNJCTVNHRC-AATRIKPKSA-N", "inchi": "InChI=1S/C17H11Cl2NOS/c1-10-3-2-4-11-9-12(17(19)20-16(10)11)5-6-13(21)14-7-8-15(18)22-14/h2-9H,1H3/b6-5+", "smiles": "Cc1cccc2cc(\\C=C\\C(=O)c3ccc(Cl)s3)c(Cl)nc12"}, {"compound_id": 3257759, "pref_name": "BENZENEACETIC ACID, (3Z)-3-HEXEN-1-YL ESTER", "inchikey": "FJKFIIYSBXHBCT-ARJAWSKDSA-N", "inchi": "InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3/b4-3-", "smiles": "CCC=C/CCOC(=O)Cc1ccccc1"}, {"compound_id": 3260422, "pref_name": "SODIUM 4-CHLORO-3-[4-[[2,2'-DIMETHYL-4'-[[4-[(PHENYLSULPHONYL)OXY]PHENYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "UCOKCRRSIUMYIV-UHFFFAOYSA-M", "inchi": "InChI=1/C36H29ClN6O7S2.Na/c1-22-19-26(39-38-25-9-13-28(14-10-25)50-52(48,49)29-7-5-4-6-8-29)11-16-31(22)32-17-12-27(20-23(32)2)40-41-35-24(3)42-43(36(35)44)34-21-30(51(45,46)47)15-18-33(34)37;/h4-21,35H,1-3H3,(H,45,46,47);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=3C=CC(N=NC4=CC=C(OS(=O)(=O)C=5C=CC=CC5)C=C4)=CC3C)C(=C2)C)C6=CC(=CC=C6Cl)S(=O)(=O)[O-]"}, {"compound_id": 3245216, "pref_name": "TERBUFIBROL", "inchikey": "PXODZCMXOZRVEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O5/c1-20(2,3)15-6-10-18(11-7-15)25-13-16(21)12-24-17-8-4-14(5-9-17)19(22)23/h4-11,16,21H,12-13H2,1-3H3,(H,22,23)", "smiles": "CC(C)(C)c1ccc(OCC(O)COc2ccc(cc2)C(O)=O)cc1"}, {"compound_id": 3240229, "pref_name": "DIISOHEXYL MALEATE", "inchikey": "AUUKMDXZUNSGGI-KTKRTIGZSA-N", "inchi": "InChI=1S/C16H28O4/c1-13(2)7-5-11-19-15(17)9-10-16(18)20-12-6-8-14(3)4/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9-", "smiles": "CC(C)CCCOC(=O)C=C/C(=O)OCCCC(C)C"}, {"compound_id": 3203275, "pref_name": "OCTADECANE-1-SULPHONYL CHLORIDE", "inchikey": "VDRWNKIQBYUKGD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H37ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3", "smiles": "O=S(=O)(Cl)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3224362, "pref_name": "5-METHYL-2-(1-METHYLETHYL)PHENYL PALMITATE", "inchikey": "ZAYCLSYLSAJBBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(27)28-25-21-23(4)19-20-24(25)22(2)3/h19-22H,5-18H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCC(=O)Oc1c(ccc(C)c1)C(C)C"}, {"compound_id": 3214145, "pref_name": "CYCLOHEX-1-ENYLMETHYLKETONE", "inchikey": "LTYLUDGDHUEBGX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O/c1-7(9)8-5-3-2-4-6-8/h5H,2-4,6H2,1H3", "smiles": "O=C(C1=CCCCC1)C"}, {"compound_id": 3435016, "pref_name": "N4,N5-BIS(2-METHOXYETHYL)-3-(PHENYLSULFONYLMETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "OBOHNBYTEZZOFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O7S/c1-26-10-8-19-17(22)15-14(12-29(24,25)13-6-4-3-5-7-13)21-28-16(15)18(23)20-9-11-27-2/h3-7H,8-12H2,1-2H3,(H,19,22)(H,20,23)", "smiles": "COCCNC(=O)c1onc(CS(=O)(=O)c2ccccc2)c1C(=O)NCCOC"}, {"compound_id": 3252511, "pref_name": "C16, 8 EO CARBOXYMETHYLATED ACID", "inchikey": "SOOBBQXEGVAVBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H64O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-35-17-18-36-19-20-37-21-22-38-23-24-39-25-26-40-27-28-41-29-30-42-31-32(33)34/h2-31H2,1H3,(H,33,34)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3429966, "pref_name": "ETHYL 5-AMINO-4-(3,4-DIMETHOXYPHENYL)-2-METHYL-6,7,8,9-TETRAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "QBNTZYZRSZBWJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O4/c1-5-31-24(28)19-13(2)26-23-21(22(25)15-8-6-7-9-16(15)27-23)20(19)14-10-11-17(29-3)18(12-14)30-4/h10-12H,5-9H2,1-4H3,(H2,25,26,27)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCc3c(N)c2c1c4ccc(OC)c(OC)c4"}, {"compound_id": 2124045, "pref_name": "FOLIC ACID", "inchikey": "OVBPIULPVIDEAO-LBPRGKRZSA-N", "inchi": "InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1", "smiles": "Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1"}, {"compound_id": 3198222, "pref_name": "2,2',3,4,4',5-HEXACHLOROBIPHENYL", "inchikey": "CKLLRBPBZLTGDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-5-1-2-6(8(14)3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1"}, {"compound_id": 3445747, "pref_name": "ETHYL 3-(1-BUTYL-3-(3-CHLOROPHENYL)THIOUREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "JEBDFYAXPCQENI-UAHLEYORSA-N", "inchi": "InChI=1S/C24H35ClN2O6S/c1-6-8-12-27(23(34)26-16-11-9-10-15(25)13-16)17(14-18(28)30-7-2)19-20(29-5)21-22(31-19)33-24(3,4)32-21/h9-11,13,17,19-22H,6-8,12,14H2,1-5H3,(H,26,34)/t17?,19-,20+,21-,22-/m1/s1", "smiles": "CCCCN(C(CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)C(=S)Nc3cccc(Cl)c3"}, {"compound_id": 3434422, "pref_name": "CARABRYL 2-IODOBENZOATE", "inchikey": "WQWKKONSXCGDFN-YWJIQLPRSA-N", "inchi": "InChI=1S/C22H25IO4/c1-12(26-21(25)14-6-4-5-7-18(14)23)8-9-16-17-10-15-13(2)20(24)27-19(15)11-22(16,17)3/h4-7,12,15-17,19H,2,8-11H2,1,3H3/t12?,15-,16?,17+,19-,22-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4ccccc4I"}, {"compound_id": 3229068, "pref_name": "ALPHA-METHYL-1H-IMIDAZOLE-1-ETHANOL", "inchikey": "WCDFMPVITAWTGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O/c1-6(9)4-8-3-2-7-5-8/h2-3,5-6,9H,4H2,1H3/t6-/m0/s1", "smiles": "CC(O)Cn1ccnc1"}, {"compound_id": 3446480, "pref_name": "2-(3,5-DIFLUORO-3'-METHOXYBIPHENYL-4-YLAMINO)-5-METHYLNICOTINIC ACID", "inchikey": "SYUKBSGBXBRWGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16F2N2O3/c1-11-6-15(20(25)26)19(23-10-11)24-18-16(21)8-13(9-17(18)22)12-4-3-5-14(7-12)27-2/h3-10H,1-2H3,(H,23,24)(H,25,26)", "smiles": "COc1cccc(c1)c2cc(F)c(Nc3ncc(C)cc3C(=O)O)c(F)c2"}, {"compound_id": 3220696, "pref_name": "1-ALLYL-2-METHYL-5-NITRO-1H-IMIDAZOLE", "inchikey": "FRPCZQWGVIAXPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O2/c1-3-4-9-6(2)8-5-7(9)10(11)12/h3,5H,1,4H2,2H3", "smiles": "Cc1ncc(n1CC=C)[N+](=O)[O-]"}, {"compound_id": 3201060, "pref_name": "3-AMINO-2-HYDROXY-4,4,6,6-TETRAMETHYLCYCLOHEX-2-EN-1-ONE HYDROCHLORIDE", "inchikey": "DBOBAIWCUWVXFG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17NO2.ClH/c1-9(2)5-10(3,4)8(13)6(12)7(9)11;/h12H,5,11H2,1-4H3;1H", "smiles": "Cl.CC1(C)CC(C)(C)C(=O)C(=C1N)O"}, {"compound_id": 3195672, "pref_name": "[1R-(1A,3A\u00df,4A,7\u00df)]-1,2,3,3A,4,5,6,7-OCTAHYDRO-7-ISOPROPENYL-1,4-DIMETHYLAZULENE", "inchikey": "DUYRYUZIBGFLDD-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3", "smiles": "C=C(C)C1C=C2C(C)CCC2C(C)CC1"}, {"compound_id": 3217648, "pref_name": "1,4-BIS(4-AMINOBENZOYL)PIPERAZINE", "inchikey": "VZMALRANZODVRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O2/c19-15-5-1-13(2-6-15)17(23)21-9-11-22(12-10-21)18(24)14-3-7-16(20)8-4-14/h1-8H,9-12,19-20H2", "smiles": "Nc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccc(N)cc1"}, {"compound_id": 3444775, "pref_name": "ETHYL 2-(3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)ACETATE", "inchikey": "XQORILRPCZQEFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O3/c1-4-20-13(19)8-16-12(18)6-5-11(15-16)17-10(3)7-9(2)14-17/h5-7H,4,8H2,1-3H3", "smiles": "CCOC(=O)CN1N=C(C=CC1=O)n2nc(C)cc2C"}, {"compound_id": 3212629, "pref_name": "1-(4-CYCLOHEXYLPHENYL)ETHAN-1-ONE", "inchikey": "MSDQNIRGPBARGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3", "smiles": "CC(=O)c1ccc(cc1)C1CCCCC1"}, {"compound_id": 3433387, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL (2E)-BUT-2-ENOATE", "inchikey": "IDCZCIRJRCGXFZ-SGOBUVGGSA-N", "inchi": "InChI=1S/C45H66O12/c1-10-13-36(46)54-41-30(8)52-37(22-35(41)50-9)55-39-26(4)14-12-15-31-24-51-42-38(47)29(7)20-34(45(31,42)49)43(48)53-33-21-32(17-16-27(39)5)56-44(23-33)19-18-28(6)40(57-44)25(3)11-2/h10,12-16,20,25-26,28,30,32-35,37-42,47,49H,11,17-19,21-24H2,1-9H3/b13-10+,14-12+,27-16+,31-15+/t25?,26-,28-,30-,32+,33-,34-,35-,37-,38+,39-,40+,41-,42+,44+,45+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)\\C=C\\C)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3202361, "pref_name": "1-METHYL-3-PHENYLPIPERAZINE", "inchikey": "IRMBVBDXXYXPEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2/c1-13-8-7-12-11(9-13)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3", "smiles": "CN1CCNC(C1)C2=CC=CC=C2"}, {"compound_id": 3428581, "pref_name": "DIARYLPROPIONITRILE", "inchikey": "GHZHWDWADLAOIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2", "smiles": "Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1"}, {"compound_id": 3216993, "pref_name": "L-TYROSINE", "inchikey": "OUYCCCASQSFEME-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1", "smiles": "N[C@@H](Cc1ccc(O)cc1)C(O)=O"}, {"compound_id": 3211972, "pref_name": "ETHANEDIOIC ACID, BIS(1,1-DIMETHYL-2-PHENYLETHYL) ESTER", "inchikey": "JNQGUZHCDNTTRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26O4/c1-21(2,15-17-11-7-5-8-12-17)25-19(23)20(24)26-22(3,4)16-18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3", "smiles": "CC(C)(Cc1ccccc1)OC(=O)C(=O)OC(C)(C)Cc1ccccc1"}, {"compound_id": 3443659, "pref_name": "1,8-DICHLORO-4-CYANO-3-PHENYLPYRIDO[1,2-A]BENZIMIDAZOLE", "inchikey": "DYMNBHZOJDGZQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H9Cl2N3/c19-12-6-7-15-16(8-12)23-17(20)9-13(11-4-2-1-3-5-11)14(10-21)18(23)22-15/h1-9H", "smiles": "Clc1ccc2nc3c(C#N)c(cc(Cl)n3c2c1)c4ccccc4"}, {"compound_id": 3222834, "pref_name": "4-(2-PYRIDYL)BENZONITRILE", "inchikey": "CCMRFUCSFRRPNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2/c13-9-10-4-6-11(7-5-10)12-3-1-2-8-14-12/h1-8H", "smiles": "N#Cc1ccc(cc1)c1ncccc1"}, {"compound_id": 3440922, "pref_name": "N-(1-BUTYL-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "ALLCBYIAIIAJMW-DTQAZKPQSA-N", "inchi": "InChI=1S/C13H18ClN5O2/c1-2-3-6-17-7-8-18(13(17)16-19(20)21)10-11-4-5-12(14)15-9-11/h4-5,9H,2-3,6-8,10H2,1H3/b16-13+", "smiles": "CCCCN1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-]"}, {"compound_id": 3231864, "pref_name": "STANNANE, TRIBUTYL[[[1,2,3,4,4A,4B,5,6,1", "inchikey": "YHHOJVFDJNUJGV-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H30O2.3C4H9.Sn/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;3*1-3-4-2;/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);3*1,3-4H2,2H3;/q;;;;+1/p-1", "smiles": "CCCC[Sn](CCCC)(CCCC)OC(=O)C1(C)CCCC2(C)C3CCC(=CC3=CCC12)C(C)C"}, {"compound_id": 3223733, "pref_name": "LOTUCAINE", "inchikey": "ALJMIOMYHUNJQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO2/c1-14-8-6-7-9-16(14)21-13-15(20)12-19-17(2,3)10-11-18(19,4)5/h6-9,15,20H,10-13H2,1-5H3", "smiles": "[H+].[Cl-].Cc1ccccc1OCC(O)CN2C(C)(C)CCC2(C)C"}, {"compound_id": 3434373, "pref_name": "(E/Z)-2-(CYCLOHEXYLCARBAMOYL)-5-CHLORO-N'-((5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)BENZOHYDRAZIDE", "inchikey": "QHESDWVTBUEMIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25Cl2N5O2/c1-16-22(23(27)32(31-16)19-10-6-3-7-11-19)15-28-30-25(34)21-14-17(26)12-13-20(21)24(33)29-18-8-4-2-5-9-18/h3,6-7,10-15,18H,2,4-5,8-9H2,1H3,(H,29,33)(H,30,34)", "smiles": "Cc1nn(c(Cl)c1\\C=N\\NC(=O)c2cc(Cl)ccc2C(=O)NC3CCCCC3)c4ccccc4"}, {"compound_id": 3224108, "pref_name": "N2-(1-OXOHEXADECYL)-L-ARGININE", "inchikey": "DENIQPHQUIGDJZ-IBGZPJMESA-N", "inchi": "InChI=1/C22H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29)16-15-18-25-22(23)24/h19H,2-18H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25)", "smiles": "O=C(NC(C(=O)O)CCCNC(=N)N)CCCCCCCCCCCCCCC"}, {"compound_id": 3459194, "pref_name": "1-CYCLOHEXYLPIPERAZINE-2,6-DIONE", "inchikey": "ZDBZEKGVSDVFBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O2/c13-9-6-11-7-10(14)12(9)8-4-2-1-3-5-8/h8,11H,1-7H2", "smiles": "O=C1CNCC(=O)N1C2CCCCC2"}, {"compound_id": 3259825, "pref_name": "2-PROPYL-1-HEPTANOL", "inchikey": "YLQLIQIAXYRMDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3", "smiles": "CCCCCC(CO)CCC"}, {"compound_id": 3213970, "pref_name": "ETHYL 7-CHLORO-2,3-DIHYDRO-2-OXO-5-PHENYL-1H-1,4-BENZODIAZEPINE-3-CARBOXYLATE", "inchikey": "DTKOQJNQMOCKQU-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15ClN2O3/c1-2-24-18(23)16-17(22)20-14-9-8-12(19)10-13(14)15(21-16)11-6-4-3-5-7-11/h3-10,16H,2H2,1H3,(H,20,22)", "smiles": "O=C(OCC)C1N=C(C=2C=CC=CC2)C=3C=C(Cl)C=CC3NC1=O"}, {"compound_id": 3201880, "pref_name": "1-BENZYL-3-CARBOXYLATOPYRIDINIUM SODIUM CHLORIDE", "inchikey": "ONCDUCAWXQKSDE-UHFFFAOYSA-M", "smiles": "[Na+].[Cl-].[O-]C(=O)c1ccc[n+](Cc2ccccc2)c1"}, {"compound_id": 2324029, "pref_name": "FELCISETRAG", "inchikey": "MZOITCJKGUIQEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28)", "smiles": "COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1"}, {"compound_id": 3457015, "pref_name": "O,O'-DIMETHYL ALPHA-(3-TRIFLUOROMETHYLPHENOXYACETOXY)-ALPHA-(FURAN-2-YL)METHYLPHOSPHONATE", "inchikey": "XQELITFOWCWHER-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16F3O7P/c1-22-27(21,23-2)15(13-7-4-8-24-13)26-14(20)10-25-12-6-3-5-11(9-12)16(17,18)19/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(c1)C(F)(F)F)c2occc2"}, {"compound_id": 2124844, "pref_name": "OSELTAMIVIR PHOSPHATE", "inchikey": "PGZUMBJQJWIWGJ-ONAKXNSWSA-N", "inchi": "InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1", "smiles": "CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.O=P(O)(O)O"}, {"compound_id": 3460986, "pref_name": "PHORONE", "inchikey": "MTZWHHIREPJPTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3", "smiles": "CC(=CC(=O)C=C(C)C)C"}, {"compound_id": 3207695, "pref_name": "3-(\u00df-HYDROXYETHYL SULFONYL SULFATE)-N-ETHYL-ANILINE", "inchikey": "BMCYONWPAXGKRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO6S2/c1-2-11-9-4-3-5-10(8-9)18(12,13)7-6-17-19(14,15)16/h3-5,8,11H,2,6-7H2,1H3,(H,14,15,16)", "smiles": "CCNc1cccc(c1)[S](=O)(=O)CCO[S]([O-])(=O)=O"}, {"compound_id": 3206299, "pref_name": "ETHYL 2-CYANOHEXANOATE", "inchikey": "YMUSKLAPOQSFAH-UHFFFAOYSA-N", "inchi": 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{"compound_id": 3195316, "pref_name": "SODIUM 1-AMINO-4-[4-[[(2,3-DICHLORO-6-QUINOXALINYL)SULPHONYL]SULPHAMOYL]-2,6-DIMETHYLPHENYL]AMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "OQMVWDRWVIWFMQ-UHFFFAOYSA-M", "inchi": "InChI=1/C30H21Cl2N5O9S3.Na/c1-13-9-16(48(42,43)37-47(40,41)15-7-8-19-20(11-15)36-30(32)29(31)35-19)10-14(2)26(13)34-21-12-22(49(44,45)46)25(33)24-23(21)27(38)17-5-3-4-6-18(17)28(24)39;/h3-12,34,37H,33H2,1-2H3,(H,44,45,46);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC=4C(=CC(=CC4C)S(=O)(=O)NS(=O)(=O)C=5C=CC6=NC(Cl)=C(Cl)N=C6C5)C"}, {"compound_id": 3207763, "pref_name": "3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-HEXADECAFLUORO-9-(TRIFLUOROMETHYL)DECYL ACRYLATE", "inchikey": "QGIJZPXLSMRDCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7F19O2/c1-2-5(34)35-4-3-6(15,16)8(18,19)10(22,23)12(26,27)11(24,25)9(20,21)7(17,13(28,29)30)14(31,32)33/h2H,1,3-4H2", "smiles": "C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(C=C)=O"}, {"compound_id": 3255697, "pref_name": "2-ETHYLHEPTADECANOIC ACID", "inchikey": "GLPAVTPSAJIFMB-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(4-2)19(20)21/h18H,3-17H2,1-2H3,(H,20,21)", "smiles": "O=C(O)C(CC)CCCCCCCCCCCCCCC"}, {"compound_id": 3446308, "pref_name": "3-BENZYL-1-DODECYL-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "VZRWNPJHXVDDHQ-SXNWAHIISA-N", "inchi": "InChI=1S/C31H48N2O6/c1-5-6-7-8-9-10-11-12-13-17-20-32-24(26-27(36-4)28-29(37-26)39-31(2,3)38-28)21-25(34)33(30(32)35)22-23-18-15-14-16-19-23/h14-16,18-19,24,26-29H,5-13,17,20-22H2,1-4H3/t24?,26-,27+,28-,29-/m1/s1", "smiles": "CCCCCCCCCCCCN1C(CC(=O)N(Cc2ccccc2)C1=O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC"}, {"compound_id": 3260367, "pref_name": "(2,3-EPOXYPROPYL)ETHYLBIS(2-HYDROXYETHYL)AMMONIUM CHLORIDE", "inchikey": "CYZBTLOUSPYJHS-UHFFFAOYSA-M", "inchi": "InChI=1/C9H20NO3.ClH/c1-2-10(3-5-11,4-6-12)7-9-8-13-9;/h9,11-12H,2-8H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](CC)(CCO)CC1OC1"}, {"compound_id": 3232298, "pref_name": "ETHYL 3,5-DINITROBENZOATE", "inchikey": "IBQREHJPMPCXQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3254605, "pref_name": "APTIGANEL", "inchikey": "BFNCJMURTMZBTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3/c1-3-15-8-6-11-17(14-15)23(2)20(21)22-19-13-7-10-16-9-4-5-12-18(16)19/h4-14H,3H2,1-2H3,(H2,21,22)", "smiles": "CCc1cccc(c1)N(C)C(N)=Nc2cccc3ccccc23"}, {"compound_id": 3197084, "pref_name": "2-(4-HYDROXY-3-NITROPHENYL)BUTYRONITRILE", "inchikey": "GGVUDMNCNFJLTF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10N2O3/c1-2-7(6-11)8-3-4-10(13)9(5-8)12(14)15/h3-5,7,13H,2H2,1H3", "smiles": "N#CC(C1=CC=C(O)C(=C1)[N+](=O)[O-])CC"}, {"compound_id": 3445255, "pref_name": "PROPANOIC ACID 3,3-DIETHYL-4,5-DIHYDRO-2-OXOFURAN-5-YL METHYL ESTER", "inchikey": "PKFSEISCQAQPRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O4/c1-4-10(13)15-8-9-7-12(5-2,6-3)11(14)16-9/h9H,4-8H2,1-3H3", "smiles": "CCC(=O)OCC1CC(CC)(CC)C(=O)O1"}, {"compound_id": 3260106, "pref_name": "4-[(5-{[(BENZYLOXY)CARBONYL]AMINO}PENTYL)(HYDROXY)AMINO]-4-OXOBUTANOIC ACID", "inchikey": "IYENUCLMRZGKHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O6/c20-15(9-10-16(21)22)19(24)12-6-2-5-11-18-17(23)25-13-14-7-3-1-4-8-14/h1,3-4,7-8,24H,2,5-6,9-13H2,(H,18,23)(H,21,22)", "smiles": "ON(CCCCCNC(=O)OCc1ccccc1)C(=O)CCC(O)=O"}, {"compound_id": 3244226, "pref_name": "C.I. DIRECT BROWN 95", "inchikey": "HZBTZQVWJPRVDN-NQSQUIFHSA-J", "inchi": "InChI=1S/C31H22N6O9S/c38-26-12-9-21(15-23(26)31(42)43)34-32-19-5-1-17(2-6-19)18-3-7-20(8-4-18)33-37-29-28(40)14-11-24(30(29)41)35-36-25-16-22(47(44,45)46)10-13-27(25)39/h1-16,33,36,38-39H,(H,42,43)(H,44,45,46)/b34-32?,35-24+,37-29-", "smiles": "[Na+].[Na+].[Cu++].[O-]C(=O)c1c([O-])ccc(c1)N=Nc1ccc(cc1)c1ccc(N/N=C2/C(=O)C=C/C(=NNc3c([O-])ccc(c3)S(=O)(=O)[O-])/C2=O)cc1"}, {"compound_id": 3229652, "pref_name": "PROPIONITRILE", "inchikey": "FVSKHRXBFJPNKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3", "smiles": "CCC#N"}, {"compound_id": 3202697, "pref_name": "SODIUM 2-[2-[4'-[2-(2-PHENYL-2H-1,2,3-TRIAZOL-4-YL)VINYL][1,1'-BIPHENYL]-4-YL]VINYL]BENZENESULPHONATE", "inchikey": "PBUVGOUNRWAPIH-JICTWDTMSA-M", "inchi": "InChI=1/C30H23N3O3S.Na/c34-37(35,36)30-9-5-4-6-27(30)20-14-23-10-16-25(17-11-23)26-18-12-24(13-19-26)15-21-28-22-31-33(32-28)29-7-2-1-3-8-29;/h1-22H,(H,34,35,36);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=CC1C=CC2=CC=C(C=C2)C=3C=CC(C=CC4=NN(N=C4)C=5C=CC=CC5)=CC3"}, {"compound_id": 3232400, "pref_name": "BETAMEPRODINE", "inchikey": "ODEGQXRCQDVXSJ-YOEHRIQHSA-N", "inchi": "InChI=1/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3", "smiles": "CC[C@H]1CN(C)CC[C@@]1(OC(=O)CC)c2ccccc2"}, {"compound_id": 3460337, "pref_name": "3-(4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENEAMINO)-2,5-DIMETHYL-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "YFLDZRDTYJWZOT-UZYVYHOESA-N", "inchi": "InChI=1S/C18H15N5O3S2/c1-9-13-16(28-14(9)15(19)25)20-10(2)23(17(13)26)21-18-22(12(24)8-27-18)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,19,25)/b21-18-", "smiles": "CC1=Nc2sc(C(=O)N)c(C)c2C(=O)N1\\N=C\\3/SCC(=O)N3c4ccccc4"}, {"compound_id": 3439465, "pref_name": "1-(4-FLUOROPHENYL)-4-[1-PHENYL-3-(THIOPHEN-2-YL)-1HPYRAZOL-4-YL]-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "FFYUDWSPSHCITM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22FN3O2S/c29-18-11-13-20(14-12-18)32-23-8-4-9-24(33)27(23)21(16-26(32)34)22-17-31(19-6-2-1-3-7-19)30-28(22)25-10-5-15-35-25/h1-3,5-7,10-15,17,21H,4,8-9,16H2", "smiles": "Fc1ccc(cc1)N2C(=O)CC(C3=C2CCCC3=O)c4cn(nc4c5cccs5)c6ccccc6"}, {"compound_id": 3437888, "pref_name": "4-[((Z)-2,4-DIOXO-5-((PYRIDINE-3-YL)METHYLENE)THIAZOLIDIN-3YL)METHYL]BENZOIC ACID", "inchikey": "BCBOYQRLRBNHEN-ZSOIEALJSA-N", "inchi": "InChI=1S/C17H12N2O4S/c20-15-14(8-12-2-1-7-18-9-12)24-17(23)19(15)10-11-3-5-13(6-4-11)16(21)22/h1-9H,10H2,(H,21,22)/b14-8-", "smiles": "OC(=O)c1ccc(CN2C(=O)S\\C(=C/c3cccnc3)\\C2=O)cc1"}, {"compound_id": 3435940, "pref_name": "N,N'-(ETHANE-1,2-DIYL)BIS(2-METHOXYBENZENESULFONAMIDE)", "inchikey": "OPYCBDRZZSQOEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O6S2/c1-23-13-7-3-5-9-15(13)25(19,20)17-11-12-18-26(21,22)16-10-6-4-8-14(16)24-2/h3-10,17-18H,11-12H2,1-2H3", "smiles": "COc1ccccc1S(=O)(=O)NCCNS(=O)(=O)c2ccccc2OC"}, {"compound_id": 3251916, "pref_name": "A,A,A,3-TETRAFLUOROTOLUENE", "inchikey": "GBOWGKOVMBDPJF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H", "smiles": "FC1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 2128429, "pref_name": "TERBUTALINE", "inchikey": "XWTYSIMOBUGWOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3", "smiles": "CC(C)(C)NCC(O)c1cc(O)cc(O)c1"}, {"compound_id": 2126514, "pref_name": "DOXEPIN", "inchikey": "ODQWQRRAPPTVAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3", "smiles": "CN(C)CCC=C1c2ccccc2COc2ccccc21"}, {"compound_id": 3239202, "pref_name": "BENZYL 2-NAPHTHYL ETHER", "inchikey": "WLTCCDHHWYAMCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2", "smiles": "C(Oc1ccc2ccccc2c1)c1ccccc1"}, {"compound_id": 3457161, "pref_name": "3-CHLORO-N,N-DIMETHYL-4-(3-(TRIFLUOROMETHYL)PHENYLSULFONAMIDO)BENZAMIDE", "inchikey": "DUGXXFHLRPGHIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClF3N2O3S/c1-22(2)15(23)10-6-7-14(13(17)8-10)21-26(24,25)12-5-3-4-11(9-12)16(18,19)20/h3-9,21H,1-2H3", "smiles": "CN(C)C(=O)c1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)c(Cl)c1"}, {"compound_id": 3248048, "pref_name": "(5R-TRANS)-5,6-DIHYDRO-6-[(2,3,4,6-TETRA-O-ACETYL-\u00df-D-GLUCOPYRANOSYL)OXY]-5-VINYL-1H,3H-PYRANO[3,4-C]PYRAN-1-ONE", "inchikey": "DQTBHYIUQDHMTL-OHVCJDIOSA-N", "inchi": "InChI=1/C24H28O13/c1-6-15-16-7-8-30-22(29)17(16)9-32-23(15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)18(36-24)10-31-11(2)25/h6-7,9,15,18-21,23-24H,1,8,10H2,2-5H3", "smiles": "O=C1OCC=C2C1=COC(OC3OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C3OC(=O)C)C2C=C"}, {"compound_id": 3248528, "pref_name": "1-CHLORO-3-(DIBROMOMETHYL)BENZENE", "inchikey": "GXTJYNIKOLTVNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Br2Cl/c8-7(9)5-2-1-3-6(10)4-5/h1-4,7H", "smiles": "Clc1cc(ccc1)C(Br)Br"}, {"compound_id": 3240664, "pref_name": "4-ETHYL-2-HEPTADECYL-2-OXAZOLINE-4-METHANOL", "inchikey": "ZFRHGYULKOIOBB-UHFFFAOYSA-N", "inchi": "InChI=1/C23H45NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-24-23(4-2,20-25)21-26-22/h25H,3-21H2,1-2H3", "smiles": "OCC1(N=C(OC1)CCCCCCCCCCCCCCCCC)CC"}, {"compound_id": 3443471, "pref_name": "3-[4-HYDROXY-[1]BENZOPYRAN-2-ONE-3-YL]-5-[5-(2'-HYDROXYPHENYL)PYRAZOL-4-YL]-PYRAZOLINE", "inchikey": "ZYAWPNAOCUGVEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O4/c26-16-7-3-1-5-11(16)19-13(10-22-25-19)14-9-15(24-23-14)18-20(27)12-6-2-4-8-17(12)29-21(18)28/h1-8,10,14,23,26-27H,9H2,(H,22,25)", "smiles": "OC1=C(C(=O)Oc2ccccc12)C3=NNC(C3)c4cn[nH]c4c5ccccc5O"}, {"compound_id": 3259632, "pref_name": "1 , 2 , 4 , 5 , 7 , 8-HEXAACHLORONAPHTHALENE", "inchikey": "SFZREMCYQNYZMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H2Cl6/c11-3-1-5(13)9(15)8-7(3)4(12)2-6(14)10(8)16/h1-2H", "smiles": "Clc1cc(Cl)c2c(Cl)cc(Cl)c(Cl)c2c1Cl"}, {"compound_id": 3238788, "pref_name": "9H-CARBAZOLE, 2-METHYL-", "inchikey": "PWJYOTPKLOICJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h2-8,14H,1H3", "smiles": "Cc1cc2c(cc1)c1c([nH]2)cccc1"}, {"compound_id": 3222701, "pref_name": "DECURSIN", "inchikey": "CUKSFECWKQBVED-INIZCTEOSA-N", "inchi": "InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1", "smiles": "CC(C)=CC(=O)O[C@H]1Cc2cc3C=CC(=O)Oc3cc2OC1(C)C"}, {"compound_id": 3214356, "pref_name": "PERFLUOROHEXANE SULFONAMIDOACETIC ACID", "inchikey": "QMSAJIZZWDYZCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F13NO4S/c9-3(10,5(13,14)7(17,18)19)4(11,12)6(15,16)8(20,21)27(25,26)22-1-2(23)24/h22H,1H2,(H,23,24)", "smiles": "OC(CNS(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(=O)=O)=O"}, {"compound_id": 3194538, "pref_name": "1,3-DIETHYL-1,3-BIS(4-NITROPHENYL)UREA", "inchikey": "PJTRUXHYQYQMTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O5/c1-3-18(13-5-9-15(10-6-13)20(23)24)17(22)19(4-2)14-7-11-16(12-8-14)21(25)26/h5-12H,3-4H2,1-2H3", "smiles": "CCN(C(=O)N(CC)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3254098, "pref_name": "1,2-BIS(TETRABROMOPHTHALIMIDO)ETHANE", "inchikey": "DYIZJUDNMOIZQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H4Br8N2O4/c19-7-3-4(8(20)12(24)11(7)23)16(30)27(15(3)29)1-2-28-17(31)5-6(18(28)32)10(22)14(26)13(25)9(5)21/h1-2H2", "smiles": "Brc1c2C(=O)N(CCN3C(=O)c4c(C3=O)c(Br)c(Br)c(Br)c4Br)C(=O)c2c(Br)c(Br)c1Br"}, {"compound_id": 3457181, "pref_name": "5-((2-((3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)(METHOXY)METHYL)-3-METHYLISOXAZOLE", "inchikey": "RFOVDOFZPFAXDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClF3N2O3/c1-11-7-16(28-25-11)17(26-2)14-6-4-3-5-12(14)10-27-18-15(20)8-13(9-24-18)19(21,22)23/h3-9,17H,10H2,1-2H3", "smiles": "COC(c1onc(C)c1)c2ccccc2COc3ncc(cc3Cl)C(F)(F)F"}, {"compound_id": 2128153, "pref_name": "SCOPOLAMINE HYDROBROMIDE", "inchikey": "LACQPOBCQQPVIT-SEYKEWMNSA-N", "inchi": "InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1", "smiles": "Br.CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.O.O.O"}, {"compound_id": 3431677, "pref_name": "3-PHENYL-6-(1H-PYRAZOL-3-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "VGZUUBFHUDZVOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N5/c1-2-4-11(5-3-1)14-8-17-15-9-16-13(10-20(14)15)12-6-7-18-19-12/h1-10H,(H,18,19)", "smiles": "c1ccc(cc1)c2cnc3cnc(cn23)c4cc[nH]n4"}, {"compound_id": 3228785, "pref_name": "TETRASODIUM 3,3'-[[6-[(2-HYDROXYETHYL)AMINO]-1,3,5-TRIAZINE-2,4-DIYL]BIS[IMINO(2-METHYL-4,1-PHENYLENE)AZO]]BISNAPHTHALENE-1,5-DISULPHONATE", "inchikey": "YYRIJHSNZXZKJD-UHFFFAOYSA-J", "inchi": "InChI=1/C39H34N10O13S4.4Na/c1-21-15-23(9-11-31(21)48-46-25-17-29-27(35(19-25)65(57,58)59)5-3-7-33(29)63(51,52)53)41-38-43-37(40-13-14-50)44-39(45-38)42-24-10-12-32(22(2)16-24)49-47-26-18-30-28(36(20-26)66(60,61)62)6-4-8-34(30)64(54,55)56;;;;/h3-12,15-20,50H,13-14H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,40,41,42,43,44,45);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC(N=NC3=CC=C(C=C3C)NC=4N=C(N=C(N4)NCCO)NC5=CC=C(N=NC=6C=C7C(C=CC=C7S(=O)(=O)[O-])=C(C6)S(=O)(=O)[O-])C(=C5)C)=CC2S(=O)(=O)[O-]"}, {"compound_id": 3201457, "pref_name": "2-ISOPROPOXYETHYL BIS[HYDROXYMETHYL]CARBAMATE", "inchikey": "JPRGMWPQMBXHAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO5/c1-7(2)13-3-4-14-8(12)9(5-10)6-11/h7,10-11H,3-6H2,1-2H3", "smiles": "CC(C)OCCOC(=O)N(CO)CO"}, {"compound_id": 3445055, "pref_name": "4-BROMO-N-(3,3-DIETHYL-4,5-DIHYDRO-2-OXOFURAN-5-YL)ETHYL BENZAMIDE", "inchikey": "WWUJJNYQCGKCDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22BrNO3/c1-3-17(4-2)11-14(22-16(17)21)9-10-19-15(20)12-5-7-13(18)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3,(H,19,20)", "smiles": "CCC1(CC)CC(CCNC(=O)c2ccc(Br)cc2)OC1=O"}, {"compound_id": 3224716, "pref_name": "ETHYL 3-(PYRIDIN-2-YLAMINO)PROPANOATE", "inchikey": "UITNIDFEANEWPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-2-14-10(13)6-8-12-9-5-3-4-7-11-9/h3-5,7H,2,6,8H2,1H3,(H,11,12)", "smiles": "CCOC(=O)CCNc1ccccn1"}, {"compound_id": 3241929, "pref_name": "CEFAZEDONE", "inchikey": "VTLCNEGVSVJLDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)", "smiles": "Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cn2cc(Cl)c(=O)c(Cl)c2)C3=O)C(O)=O)s1"}, {"compound_id": 3216486, "pref_name": "POTASSIUM 1,2-BIS(2-ETHYLHEXYLOXYCARBONYL)ETHANESULPHONATE", "inchikey": "CACRHRQTJDKAPJ-UHFFFAOYSA-M", "smiles": "[K+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=O"}, {"compound_id": 3231382, "pref_name": "BENZPYRINIUM BROMIDE", "inchikey": "JWSLMDWREGSKAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N2O2/c1-16(2)15(18)19-14-9-6-10-17(12-14)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3/q+1", "smiles": "[Br-].CN(C)C(=O)Oc1ccc[n+](Cc2ccccc2)c1"}, {"compound_id": 3254598, "pref_name": "METHOXYETHANOL", "inchikey": "GEGLCBTXYBXOJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O2/c1-3(4)5-2/h3-4H,1-2H3", "smiles": "COC(C)O"}, {"compound_id": 3442137, "pref_name": "3-BROMO-N-(2-CHLORO-6-METHYL-4-NITROPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZMOJGRNYKKAJMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10BrCl2N5O3/c1-8-5-9(24(26)27)6-11(19)14(8)21-16(25)12-7-13(17)22-23(12)15-10(18)3-2-4-20-15/h2-7H,1H3,(H,21,25)", "smiles": "Cc1cc(cc(Cl)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)[N+](=O)[O-]"}, {"compound_id": 3226005, "pref_name": "[D-ASP3,DHA7]MC-LR", "inchikey": "PENYTKSZIDPONS-NGLWDUFTSA-N", "inchi": "InChI=1S/C47H70N10O12/c1-25(2)21-35-44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)54-32(17-16-26(3)22-27(4)37(69-8)23-31-13-10-9-11-14-31)28(5)40(60)55-34(45(65)66)18-19-38(58)51-29(6)41(61)52-30(7)42(62)56-35/h9-11,13-14,16-17,22,25,27-28,30,32-37H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,51,58)(H,52,61)(H,53,59)(H,54,63)(H,55,60)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,30+,32-,33-,34+,35-,36+,37-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3257151, "pref_name": "HYDROGEN 9-(2,5-DICARBOXYLATO-4-HYDROXYPHENYL)-3,6-BIS(DIETHYLAMINO)XANTHYLIUM", "inchikey": "WOBHORUYSXFCCI-UHFFFAOYSA-L", "inchi": "InChI=1/C29H30N2O6/c1-5-30(6-2)17-9-11-19-25(13-17)37-26-14-18(31(7-3)8-4)10-12-20(26)27(19)21-15-23(29(35)36)24(32)16-22(21)28(33)34/h9-16H,5-8H2,1-4H3,(H2-,32,33,34,35,36)/p-1", "smiles": "O=C([O-])C1=CC(=C(C=C1O)C(=O)[O-])C=2C=3C=CC(=CC3[O+]=C4C=C(C=CC42)N(CC)CC)N(CC)CC"}, {"compound_id": 3199743, "pref_name": "P-PHENYLENEDIAMINE SULFATE", "inchikey": "UFPKLWVNKAMAPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2.H2O4S/c7-5-1-2-6(8)4-3-5;1-5(2,3)4/h1-4H,7-8H2;(H2,1,2,3,4)", "smiles": "OS(O)(=O)=O.NC1=CC=C(N)C=C1"}, {"compound_id": 3454214, "pref_name": "(E)-2-(2-(2,5-DIMETHYLPHENOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "YUPFDXACLVOSHJ-LVZFUZTISA-N", "inchi": "InChI=1S/C18H20N2O3/c1-12-9-10-13(2)16(11-12)23-15-8-6-5-7-14(15)17(20-22-4)18(21)19-3/h5-11H,1-4H3,(H,19,21)/b20-17+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2cc(C)ccc2C"}, {"compound_id": 3448558, "pref_name": "6-BROMO-7-PROPOXY-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "COYXBRFTQLIGBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrN2O3/c1-2-7-20-14-9(15)10-11(12(18)13(14)19)17-6-4-3-5-8(17)16-10/h3-6H,2,7H2,1H3", "smiles": "CCCOC1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3196570, "pref_name": "PYRIDINOLINE", "inchikey": "LCYXYLLJXMAEMT-SAXRGWBVSA-O", "inchi": "InChI=1S/C18H28N4O8/c19-12(16(25)26)3-1-9-6-22(7-10(23)2-4-13(20)17(27)28)8-15(24)11(9)5-14(21)18(29)30/h6,8,10,12-14,23H,1-5,7,19-21H2,(H3-,24,25,26,27,28,29,30)/p+1/t10-,12+,13+,14+/m1/s1", "smiles": "N[C@@H](CCc1c[n+](C[C@H](O)CC[C@H](N)C([O-])=O)cc(O)c1C[C@H](N)C(O)=O)C(O)=O"}, {"compound_id": 3438652, "pref_name": "N2,N4-BIS(4-BROMOPHENYL)-N6-(4-(4-NITROPHENYL)THIAZOL-2-YL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "FDPPTMQPMAAQOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16Br2N8O2S/c25-15-3-7-17(8-4-15)27-21-30-22(28-18-9-5-16(26)6-10-18)32-23(31-21)33-24-29-20(13-37-24)14-1-11-19(12-2-14)34(35)36/h1-13H,(H3,27,28,29,30,31,32,33)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2csc(Nc3nc(Nc4ccc(Br)cc4)nc(Nc5ccc(Br)cc5)n3)n2"}, {"compound_id": 3252165, "pref_name": "MEXILETINE ALCOHOL", "inchikey": "QFOWJPBDGSGFEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10,12H,7H2,1-3H3", "smiles": "Cc1cccc(C)c1OCC(C)O"}, {"compound_id": 3229193, "pref_name": "1-[6-METHYL-4-(4-METHYL-3-PENTENYL)-3-CYCLOHEXEN-1-YL]PROPAN-1-ONE", "inchikey": "CWKCCNHFQBRJEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O/c1-5-16(17)15-10-9-14(11-13(15)4)8-6-7-12(2)3/h7,9,13,15H,5-6,8,10-11H2,1-4H3", "smiles": "O=C(CC)C1CC=C(CCC=C(C)C)CC1C"}, {"compound_id": 2131044, "pref_name": "LY2828360", "inchikey": "UCMNDPDJRSEZPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3", "smiles": "Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1"}, {"compound_id": 3234253, "pref_name": "2-BROMOPYRIDINE", "inchikey": "IMRWILPUOVGIMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H", "smiles": "Brc1ccccn1"}, {"compound_id": 3428178, "pref_name": "2,3,5-TRIIODOBENZOIC ACID", "inchikey": "ZMZGFLUUZLELNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)", "smiles": "OC(=O)c1cc(I)cc(I)c1I"}, {"compound_id": 3428941, "pref_name": "2,3-DIMETHYL-5-PYRROLIDIN-1-YL-[1,4]BENZOQUINONE ", "inchikey": "RRBADWXXJCSCDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO2/c1-8-9(2)12(15)10(7-11(8)14)13-5-3-4-6-13/h7H,3-6H2,1-2H3", "smiles": "CC1=C(C)C(=O)C(=CC1=O)N2CCCC2"}, {"compound_id": 3231688, "pref_name": "4-(AMINOMETHYL)-1-PHENETHYLPIPERIDIN-4-OL", "inchikey": "OZWUDZJANOCZLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O/c15-12-14(17)7-10-16(11-8-14)9-6-13-4-2-1-3-5-13/h1-5,17H,6-12,15H2", "smiles": "NCC1(O)CCN(CCc2ccccc2)CC1"}, {"compound_id": 3231979, "pref_name": "2-AMINO-6-METHOXYBENZOTHIAZOLE", "inchikey": "KZHGPDSVHSDCMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)", "smiles": "COc1cc2c(cc1)nc(N)s2"}, {"compound_id": 2127114, "pref_name": "LABETALOL", "inchikey": "SGUAFYQXFOLMHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)", "smiles": "CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1"}, {"compound_id": 3200245, "pref_name": "CHLORBICYCLEN", "inchikey": "FUZORIOHZSVKAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6Cl8/c10-1-3-4(2-11)8(15)6(13)5(12)7(3,14)9(8,16)17/h3-4H,1-2H2", "smiles": "ClCC1C(CCl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl"}, {"compound_id": 3247605, "pref_name": "MERCUROPHYLLINE", "inchikey": "YOYKPDUQUPOPMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25NO4/c1-9(19-5)8-15-11(16)10-6-7-14(4,12(17)18)13(10,2)3/h9-10H,6-8H2,1-5H3,(H,15,16)(H,17,18)", "smiles": "[OH-].[Na+].[Hg++].COC([CH2-])CNC(=O)C1CCC(C)(C([O-])=O)C1(C)C.CN2C(=O)N(C)c3nc[nH]c3C2=O"}, {"compound_id": 2123762, "pref_name": "DROMOSTANOLONE PROPIONATE", "inchikey": "NOTIQUSPUUHHEH-UXOVVSIBSA-N", "inchi": "InChI=1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1", "smiles": "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3228036, "pref_name": "3-[(6-DEOXY-L-MANNOPYRANOSYL)OXY]-1,8-DIHYDROXY-6-METHYLANTHRAQUINONE", "inchikey": "DTTVUKLWJFJOHO-NXTHJCGOSA-N", "inchi": "InChI=1/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3", "smiles": "C[C@@H]1OC(Oc2cc(O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c2)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3216612, "pref_name": "TETRADECANAMIDE, N-(2-HYDROXYETHYL)-", "inchikey": "JHIXEZNTXMFXEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)17-14-15-18/h18H,2-15H2,1H3,(H,17,19)", "smiles": "CCCCCCCCCCCCCC(=O)NCCO"}, {"compound_id": 3432405, "pref_name": "N4,N5-DIISOPENTYL-3-((PYRIDIN-2-YLTHIO)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "WYKOTZJZXOHDBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N4O3S/c1-14(2)8-11-23-20(26)18-16(13-29-17-7-5-6-10-22-17)25-28-19(18)21(27)24-12-9-15(3)4/h5-7,10,14-15H,8-9,11-13H2,1-4H3,(H,23,26)(H,24,27)", "smiles": "CC(C)CCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCCC(C)C"}, {"compound_id": 3233184, "pref_name": "CINFENINE", "inchikey": "QTKQVDXGCWKEHE-SDNWHVSQSA-N", "inchi": "InChI=1S/C25H27NO/c1-26(19-11-14-22-12-5-2-6-13-22)20-21-27-25(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-18,25H,19-21H2,1H3/b14-11+", "smiles": "CN(CCOC(c1ccccc1)c2ccccc2)CC=Cc3ccccc3"}, {"compound_id": 3441451, "pref_name": "METHYL 1-(4-HYDROXY-3-METHOXYPHENYL)-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLATE", "inchikey": "BGCTZYDFAWJFDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O4/c1-25-17-9-11(7-8-16(17)23)18-19-13(10-15(22-18)20(24)26-2)12-5-3-4-6-14(12)21-19/h3-9,15,18,21-23H,10H2,1-2H3", "smiles": "COC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccc(O)c(OC)c4"}, {"compound_id": 3254480, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(6-METHOXY-4-OXO-2-PHENYLCHROMEN-3-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "JBVKRKSXSQNJOP-XTLXVGOWSA-N", "inchi": "InChI=1S/C22H20O10/c1-29-11-7-8-13-12(9-11)14(23)19(18(30-13)10-5-3-2-4-6-10)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1", "smiles": "COc1ccc2c(c1)c(=O)c(c(c1ccccc1)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3223012, "pref_name": "2-NAPHTHALENESULFONIC ACID, 4-HYDROXY-7-[(4-METHOXYPHENYL)AMINO]-", "inchikey": "SERHNKPMCYWTBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO5S/c1-23-14-5-2-12(3-6-14)18-13-4-7-16-11(8-13)9-15(10-17(16)19)24(20,21)22/h2-10,18-19H,1H3,(H,20,21,22)", "smiles": "COc1ccc(Nc2cc3c(cc2)c(O)cc(c3)S(=O)(=O)O)cc1"}, {"compound_id": 2125818, "pref_name": "APLINDORE", "inchikey": "DYJIKHYBKVODAC-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/t13-/m0/s1", "smiles": "O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CO3)N1"}, {"compound_id": 3193391, "pref_name": "3-ACETYLDIHYDRO-2(3H)-FURANONE", "inchikey": "OMQHDIHZSDEIFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3", "smiles": "CC(=O)C1CCOC1=O"}, {"compound_id": 3238078, "pref_name": "BICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLIC ACID, 3-(1-METHYLETHYL)-, ETHYL ESTER, (2-ENDO,3-EXO)-", "inchikey": "HJEFAEQTNTXLHL-RHYQMDGZSA-N", "inchi": "InChI=1S/C13H20O2/c1-4-15-13(14)12-10-6-5-9(7-10)11(12)8(2)3/h5-6,8-12H,4,7H2,1-3H3/t9-,10+,11+,12+/m1/s1", "smiles": "CCOC(=O)[C@H]1[C@@H]2C[C@@H](C=C2)[C@@H]1C(C)C"}, {"compound_id": 3447410, "pref_name": "(E/Z)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE OXIME", "inchikey": "LNARPILQIOMICA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3/c1-13-7-8-14(2)18(11-13)23-12-15-5-3-4-6-16(15)19(20-22)17-9-10-24-21-17/h3-11,22H,12H2,1-2H3", "smiles": "Cc1ccc(C)c(OCc2ccccc2\\C(=N\\O)\\c3ccon3)c1"}, {"compound_id": 3456788, "pref_name": "5-(2-FLUORO-PHENYL)-2-METHOXY-5-METHYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "DICRGXLXSDRTJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13FNO2PS/c1-10(7-12-15(16,13-2)14-10)8-5-3-4-6-9(8)11/h3-6H,7H2,1-2H3,(H,12,16)", "smiles": "COP1(=S)NCC(C)(O1)c2ccccc2F"}, {"compound_id": 3459384, "pref_name": "METHYL 11-(2-(DIMETHYLAMINO)ETHYLAMINO)-5-METHYL-5HINDOLO[2,3-B]QUINOLINE-9-CARBOXYLATE", "inchikey": "GJYQWSSTCFYAOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N4O2/c1-25(2)12-11-23-20-15-7-5-6-8-18(15)26(3)21-19(20)16-13-14(22(27)28-4)9-10-17(16)24-21/h5-10,13,16-17,23H,11-12H2,1-4H3", "smiles": "COC(=O)C1=CC2C(C=C1)N=C3N(C)c4ccccc4C(=C23)NCCN(C)C"}, {"compound_id": 3232770, "pref_name": "2-OCTENE, 1,1-DIETHOXY-", "inchikey": "VTQPINQQQFJLGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h10-12H,4-9H2,1-3H3/b11-10+", "smiles": "CCCCC/C=C/C(OCC)OCC"}, {"compound_id": 3443723, "pref_name": "2-(5-CHLOROBENZO[D]OXAZOL-2-YL)-3-PHENYLACRYLONITRILE", "inchikey": "MNAIPSIFYRDKOL-XYOKQWHBSA-N", "inchi": "InChI=1S/C16H9ClN2O/c17-13-6-7-15-14(9-13)19-16(20-15)12(10-18)8-11-4-2-1-3-5-11/h1-9H/b12-8+", "smiles": "Clc1ccc2oc(nc2c1)\\C(=C\\c3ccccc3)\\C#N"}, {"compound_id": 3218932, "pref_name": "HYDROXYNEFAZODONE", "inchikey": "VKGQYGXMUUBRBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32ClN5O3/c1-20(32)24-27-31(25(33)30(24)17-18-34-23-9-3-2-4-10-23)12-6-11-28-13-15-29(16-14-28)22-8-5-7-21(26)19-22/h2-5,7-10,19-20,32H,6,11-18H2,1H3", "smiles": "CC(c1nn(CCCN2CCN(CC2)c2cccc(c2)Cl)c(=O)n1CCOc1ccccc1)O"}, {"compound_id": 3212521, "pref_name": "PROPANENITRILE, 3-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL](2-HYDROXYETHYL)AMINO]-", "inchikey": "UHWBGWWOTKVSDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClN5O3/c18-16-12-15(23(25)26)6-7-17(16)21-20-13-2-4-14(5-3-13)22(10-11-24)9-1-8-19/h2-7,12,24H,1,9-11H2/b21-20+", "smiles": "OCCN(CCC#N)c1ccc(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3433458, "pref_name": "(Z)-3-BENZYL-5-(4-HYDROXYBENZYLIDENE)FURAN-2(5H)-ONE", "inchikey": "YKBLFNMHMKABHJ-BOPFTXTBSA-N", "inchi": "InChI=1S/C18H14O3/c19-16-8-6-14(7-9-16)11-17-12-15(18(20)21-17)10-13-4-2-1-3-5-13/h1-9,11-12,19H,10H2/b17-11-", "smiles": "Oc1ccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)cc1"}, {"compound_id": 3457519, "pref_name": "7-(5-CHLORO-2-HYDRO-3-IODOPHENYL)-4-(3-(4-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOL-4YL)-3,7-DIMETHYL-1-PHENYL-4,6,7,8-TETRAHYDROPYRAZOLO[4',3':5,6]PYRANO[2,3-D]PYRIMIDIN-5(1H)-ONE", "inchikey": "CBVVHKLQTKLHEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H30ClIN6O4/c1-21-30-31(27-20-45(24-10-6-4-7-11-24)44-33(27)22-14-16-26(49-3)17-15-22)32-35(48)41-38(2,28-18-23(39)19-29(40)34(28)47)42-36(32)50-37(30)46(43-21)25-12-8-5-9-13-25/h4-20,31,42,47H,1-3H3,(H,41,48)", "smiles": "COc1ccc(cc1)c2nn(cc2C3C4=C(NC(C)(NC4=O)c5cc(Cl)cc(I)c5O)Oc6c3c(C)nn6c7ccccc7)c8ccccc8"}, {"compound_id": 3455804, "pref_name": "2-(5-METHOXY-3-METHYL-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "BDCIJTFPYXZZKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4O/c1-7-5-8(2)13-11(12-7)15-10(16-4)6-9(3)14-15/h5-6H,1-4H3", "smiles": "COc1cc(C)nn1c2nc(C)cc(C)n2"}, {"compound_id": 3241228, "pref_name": "N-METHYL-2-(4-NITROPHENYL)ETHANAMINE", "inchikey": "PTPPVTUXJDJAGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c1-10-7-6-8-2-4-9(5-3-8)11(12)13/h2-5,10H,6-7H2,1H3", "smiles": "CNCCC1=CC=C(C=C1)[N+](=O)[O-]"}, {"compound_id": 3427410, "pref_name": "1,1,1-TRIFLUORO-3-{[3-(4-PROPOXY-PHENOXY)-PHENYL]-[3-(1,1,2,2-TETRAFLUORO-ETHOXY)-BENZYL]-AMINO}-PROPAN-2-OL ", "inchikey": "JGULPENQLDMDPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26F7NO4/c1-2-13-37-20-9-11-21(12-10-20)38-22-7-4-6-19(15-22)35(17-24(36)26(30,31)32)16-18-5-3-8-23(14-18)39-27(33,34)25(28)29/h3-12,14-15,24-25,36H,2,13,16-17H2,1H3", "smiles": "CCCOc1ccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)cc1"}, {"compound_id": 3250374, "pref_name": "4-METHYLOCTAN-4-OLIDE", "inchikey": "ACJKPCSUVDMEPW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-3-4-6-9(2)7-5-8(10)11-9/h3-7H2,1-2H3", "smiles": "O=C1OC(C)(CC1)CCCC"}, {"compound_id": 3445257, "pref_name": "DIETHYL 5,6-DIMETHYL-2-(2-OXOPROPYL)-1H-BENZO[D]IMIDAZOLE-1,3(2H)-DICARBOXYLATE", "inchikey": "BFWHOTYHLOLTSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O5/c1-6-24-17(22)19-14-8-11(3)12(4)9-15(14)20(18(23)25-7-2)16(19)10-13(5)21/h8-9,16H,6-7,10H2,1-5H3", "smiles": "CCOC(=O)N1C(CC(=O)C)N(C(=O)OCC)c2cc(C)c(C)cc12"}, {"compound_id": 3217312, "pref_name": "2-HEPTENE", "inchikey": "OTTZHAVKAVGASB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+", "smiles": "CCCC/C=C/C"}, {"compound_id": 3455471, "pref_name": "N-(2,5-DIMETHYLPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "CSKMEIMTHDQBAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N2O3/c1-9-5-6-10(2)12(7-9)21(4)13(22)8-23-15-11(3)14(20-24-15)16(17,18)19/h5-7H,8H2,1-4H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2cc(C)ccc2C"}, {"compound_id": 3459997, "pref_name": "(2Z,4Z)-9-CHLORO-10-METHYL-N-PHENYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "ICMBEVVKAASWJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN4S/c1-11-15(19)8-7-12-9-13-10-20-23-18(24-17(13)22-16(11)12)21-14-5-3-2-4-6-14/h2-10H,1H3,(H,21,23)", "smiles": "Cc1c(Cl)ccc2cc3C=NN=C(Nc4ccccc4)Sc3nc12"}, {"compound_id": 3207153, "pref_name": "VINCANOL", "inchikey": "HONLKDDLTAZVQV-UHOSZYNNSA-N", "inchi": "InChI=1/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3", "smiles": "OC1N2C=3C=CC=CC3C4=C2C5N(CC4)CCCC5(CC)C1"}, {"compound_id": 3453526, "pref_name": "(E)-METHYL 4-(3-((4R,5S,E)-5-HYDROXY-4-METHYLHEX-2-ENYL)PHENYL)-3-METHYLBUT-2-ENOATE", "inchikey": "VQSHUKAVMYZJNC-ICVCWPBISA-N", "inchi": "InChI=1S/C19H26O3/c1-14(12-19(21)22-4)11-18-10-6-9-17(13-18)8-5-7-15(2)16(3)20/h5-7,9-10,12-13,15-16,20H,8,11H2,1-4H3/b7-5+,14-12+/t15-,16+/m1/s1", "smiles": "COC(=O)\\C=C(/C)\\Cc1cccc(C\\C=C\\[C@@H](C)[C@H](C)O)c1"}, {"compound_id": 3238323, "pref_name": "TERT-BUTYL 2-HYDROXYISOBUTYRATE", "inchikey": "LYFHIDOIJPOKKR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O3/c1-7(2,3)11-6(9)8(4,5)10/h10H,1-5H3", "smiles": "O=C(OC(C)(C)C)C(O)(C)C"}, {"compound_id": 3197312, "pref_name": "1,1,1,2,2,3,3,4,4-NONAFLUOROHEXANE", "inchikey": "RTGGFPLAKRCINA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5F9/c1-2-3(7,8)4(9,10)5(11,12)6(13,14)15/h2H2,1H3", "smiles": "CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3441689, "pref_name": "6-ALPHA-HYDROXYDEMETHYL-CRYPTOJAPONOL", "inchikey": "DLFBGJCOHIZRGA-CMKODMSKSA-N", "inchi": "InChI=1S/C20H28O4/c1-10(2)11-9-12-13(16(23)14(11)21)20(5)8-6-7-19(3,4)18(20)17(24)15(12)22/h9-10,17-18,21,23-24H,6-8H2,1-5H3/t17-,18-,20+/m0/s1", "smiles": "CC(C)c1cc2C(=O)[C@H](O)[C@H]3C(C)(C)CCC[C@]3(C)c2c(O)c1O"}, {"compound_id": 3205039, "pref_name": "BENZENEACETIC ACID, PENTYL ESTER", "inchikey": "LRVLBFSVAFUOGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3", "smiles": "CCCCCOC(=O)Cc1ccccc1"}, {"compound_id": 3245872, "pref_name": "TETRASODIUM 3,3'-(CARBONYLDIIMINO)BIS[6-[[1-HYDROXY-6-(PHENYLAMINO)-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOATE]", "inchikey": "FNNGVKYZRITYFU-UHFFFAOYSA-J", "inchi": "InChI=1/C47H34N8O13S2.4Na/c56-43-33-15-11-29(48-27-7-3-1-4-8-27)19-25(33)21-39(69(63,64)65)41(43)54-52-37-17-13-31(23-35(37)45(58)59)50-47(62)51-32-14-18-38(36(24-32)46(60)61)53-55-42-40(70(66,67)68)22-26-20-30(12-16-34(26)44(42)57)49-28-9-5-2-6-10-28;;;;/h1-24,48-49,56-57H,(H,58,59)(H,60,61)(H2,50,51,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(=CC=C1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC=4C=CC=CC4)NC(=O)NC5=CC=C(N=NC=6C(O)=C7C=CC(=CC7=CC6S(=O)(=O)[O-])NC=8C=CC=CC8)C(=C5)C(=O)[O-]"}, {"compound_id": 3214571, "pref_name": "3-(TRIFLUOROMETHYL)BENZYLAMINE", "inchikey": "YKNZTUQUXUXTLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2", "smiles": "NCC1=CC(=CC=C1)C(F)(F)F"}, {"compound_id": 3223186, "pref_name": "IBUVERINE", "inchikey": "ARZBHIWSBXERKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O3/c1-14(2)13-21-17(19)18(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,14,16,20H,4,7-8,11-13H2,1-2H3", "smiles": "CC(C)COC(=O)C(O)(C1CCCCC1)c2ccccc2"}, {"compound_id": 3223497, "pref_name": "BRODIFACOUM", "inchikey": "VEUZZDOCACZPRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2", "smiles": "C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br"}, {"compound_id": 3243449, "pref_name": "HEPTANE, 1,1,1,2,3,3,4,5,5,6,7,7,7-TRIDECAFLUORO-2,4,6-TRIS(TRIFLUOROMETHYL)-", "inchikey": "PSVVJGAGHXHJDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10F22/c11-1(6(18,19)20,4(14,15)2(12,7(21,22)23)8(24,25)26)5(16,17)3(13,9(27,28)29)10(30,31)32", "smiles": "FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3445485, "pref_name": "1-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)-3-(O-TOLYLOXY)PROPAN-2-OL", "inchikey": "WRWFQUFPGKRKLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30F3NO3/c1-20-8-6-7-11-25(20)33-19-23(32)18-31(2)17-16-26(21-9-4-3-5-10-21)34-24-14-12-22(13-15-24)27(28,29)30/h3-15,23,26,32H,16-19H2,1-2H3", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)CC(O)COc3ccccc3C"}, {"compound_id": 3213554, "pref_name": "DIISOPROPYL-1,1-BIPHENYL", "inchikey": "AMBHHSBRXZAGDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22/c1-13(2)16-11-8-12-17(18(16)14(3)4)15-9-6-5-7-10-15/h5-14H,1-4H3", "smiles": "CC(C)c1cccc(c2ccccc2)c1C(C)C"}, {"compound_id": 3261779, "pref_name": "HEX-4-ENOIC ACID", "inchikey": "NIDHFQDUBOVBKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)", "smiles": "O=C(O)CCC=CC"}, {"compound_id": 3455380, "pref_name": "N-(2,5-DICHLORO-4-(1,1,2,2-TETRAFLUOROETHYLTHIO)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "WOBTYJNPZFIMHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl2F6N2O2S/c17-6-5-11(29-16(23,24)14(21)22)7(18)4-10(6)25-15(28)26-13(27)12-8(19)2-1-3-9(12)20/h1-5,14H,(H2,25,26,27,28)", "smiles": "FC(F)C(F)(F)Sc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl"}, {"compound_id": 3204529, "pref_name": "STEARIDONIC ACID", "inchikey": "JIWBIWFOSCKQMA-LTKCOYKYSA-N", "inchi": "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-", "smiles": "C(C=C/CC)C=C/CC=C/CC=C/CCCCC(=O)O"}, {"compound_id": 3450141, "pref_name": "3-(4-ISOBUTYLPHENOXY)PROPANAL O-ETHYL OXIME", "inchikey": "ZGVKFTJPNGNDNQ-MHWRWJLKSA-N", "inchi": "InChI=1S/C15H23NO2/c1-4-18-16-10-5-11-17-15-8-6-14(7-9-15)12-13(2)3/h6-10,13H,4-5,11-12H2,1-3H3/b16-10+", "smiles": "CCO\\N=C\\CCOc1ccc(CC(C)C)cc1"}, {"compound_id": 3242861, "pref_name": "3-CYCLOHEXYL-2-CYCLOHEXYLIMINO-OXAZOLIDIN-4-ONE", "inchikey": "VVGZJWNIRHLKRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O2/c18-14-11-19-15(16-12-7-3-1-4-8-12)17(14)13-9-5-2-6-10-13/h12-13H,1-11H2", "smiles": "O=C1COC(=NC2CCCCC2)N1C1CCCCC1"}, {"compound_id": 3259386, "pref_name": "3,5-DIHYDROXYPHENYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "LKOOWRZLGFGMEY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H10N2O6S/c17-18-14-5-4-12-13(16(14)21)2-1-3-15(12)25(22,23)24-11-7-9(19)6-10(20)8-11/h1-8,19-20H", "smiles": "[N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OC=3C=C(O)C=C(O)C3)C1=O"}, {"compound_id": 3230698, "pref_name": "PHENOL, 4,4',4'',4'''-(1,2-ETHANEDIYLIDENE)TETRAKIS-", "inchikey": "HDPBBNNDDQOWPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22O4/c27-21-9-1-17(2-10-21)25(18-3-11-22(28)12-4-18)26(19-5-13-23(29)14-6-19)20-7-15-24(30)16-8-20/h1-16,25-30H", "smiles": "Oc1ccc(cc1)C(C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3230782, "pref_name": "4-BENZYL-7-(4-CHLOROBUTOXY)-1,3-DIHYDRO-6-METHYLFURO(3,4-C)PYRIDINE", "inchikey": "IMKUBGIAGNRTLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClNO2/c1-14-19(23-10-6-5-9-20)17-13-22-12-16(17)18(21-14)11-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-13H2,1H3", "smiles": "Cc1c(OCCCCCl)c2c(COC2)c(Cc2ccccc2)n1"}, {"compound_id": 3216864, "pref_name": "ISOBUTYL (S)-2-CHLOROPROPIONATE", "inchikey": "AEEGJNJYJCGJFZ-LURJTMIESA-N", "inchi": "InChI=1S/C7H13ClO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3/t6-/m0/s1", "smiles": "CC(C)COC(=O)[C@H](C)Cl"}, {"compound_id": 3195090, "pref_name": "4-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]BENZOIC ACID", "inchikey": "RCYTWTBFGNSMQC-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N4O3/c1-11-15(16(22)21(20-11)14-5-3-2-4-6-14)19-18-13-9-7-12(8-10-13)17(23)24/h2-10,15H,1H3,(H,23,24)", "smiles": "O=C(O)C1=CC=C(N=NC2C(=O)N(N=C2C)C=3C=CC=CC3)C=C1"}, {"compound_id": 3223995, "pref_name": "2-[2-(2-CHLORO-1,1,2-TRIFLUOROETHOXY)PHENYL]-5-[[4-(HEXADECYLSULPHONYL)PHENYL]AMINO]-2,4-DIHYDRO-3H-PYRAZOL-3-ONE", "inchikey": "ANNZWPZMJJEIQM-UHFFFAOYSA-N", "inchi": "InChI=1/C33H45ClF3N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-45(42,43)27-22-20-26(21-23-27)38-30-25-31(41)40(39-30)28-18-15-16-19-29(28)44-33(36,37)32(34)35/h15-16,18-23,32H,2-14,17,24-25H2,1H3,(H,38,39)", "smiles": "O=C1N(N=C(NC2=CC=C(C=C2)S(=O)(=O)CCCCCCCCCCCCCCCC)C1)C=3C=CC=CC3OC(F)(F)C(F)Cl"}, {"compound_id": 3442399, "pref_name": "7-ALLYL-3-(5-(ALLYLOXY)-4-CHLORO-2-FLUOROPHENYL)-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(7H)-ONE", "inchikey": "XBJDNYVHCMGWON-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClFN5O2/c1-3-5-22-15-10(9-19-22)16(24)23(21-20-15)13-8-14(25-6-4-2)11(17)7-12(13)18/h3-4,7-9H,1-2,5-6H2", "smiles": "Fc1cc(Cl)c(OCC=C)cc1N2N=Nc3c(cnn3CC=C)C2=O"}, {"compound_id": 3194821, "pref_name": "N,N-DIMETHYLBENZENE-1,2-DIAMINE DIHYDROCHLORIDE", "inchikey": "MBRKSKWYAIWADJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12N2.2ClH/c1-10(2)8-6-4-3-5-7(8)9;;/h3-6H,9H2,1-2H3;2*1H", "smiles": "Cl.Cl.NC=1C=CC=CC1N(C)C"}, {"compound_id": 3205149, "pref_name": "11A,17\u00df-DIHYDROXY-17-METHYLANDROST-4-EN-3-ONE", "inchikey": "UBIBSXMTVJAYTQ-QMNUTNMBSA-N", "inchi": "InChI=1/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3", "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C"}, {"compound_id": 3436510, "pref_name": "2-[(Z)-(2-HYDROXYPHENYL)METHYLIDENE]-N,N-BIS(PHENYLMETHYL)HYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "MFJNHMAVFNZZBT-HAHDFKILSA-N", "inchi": "InChI=1S/C22H21N3OS/c26-21-14-8-7-13-20(21)15-23-24-22(27)25(16-18-9-3-1-4-10-18)17-19-11-5-2-6-12-19/h1-15,26H,16-17H2,(H,24,27)/b23-15-", "smiles": "Oc1ccccc1\\C=N/NC(=S)N(Cc2ccccc2)Cc3ccccc3"}, {"compound_id": 3237758, "pref_name": "3-ACRYLOYLOXYPROPYL-1-SULFONIC ACID", "inchikey": "NYUTUWAFOUJLKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O5S/c1-2-6(7)11-4-3-5-12(8,9)10/h2H,1,3-5H2,(H,8,9,10)", "smiles": "OS(=O)(=O)CCCOC(=O)C=C"}, {"compound_id": 3237196, "pref_name": "3-BENZYL-EXO-6-NITRO-2,4-DIOXO-3-AZA-CIS-BICYCLO[3.1.0]HEXANE", "inchikey": "WQIUUYJXPBMPQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O4/c15-11-8-9(10(8)14(17)18)12(16)13(11)6-7-4-2-1-3-5-7/h1-5,8-10H,6H2", "smiles": "[O-][N+](=O)C1C2C1C(=O)N(Cc1ccccc1)C2=O"}, {"compound_id": 3451983, "pref_name": "DIMETHYL(2-FURYL)-N-(4-METHOXYPHENYL)AMINOMETHYLPHOSPHONATE", "inchikey": "QSWTXUPOERDVKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18NO5P/c1-17-12-8-6-11(7-9-12)15-14(13-5-4-10-20-13)21(16,18-2)19-3/h4-10,14-15H,1-3H3", "smiles": "COc1ccc(NC(c2occc2)P(=O)(OC)OC)cc1"}, {"compound_id": 3447275, "pref_name": "4-(ETHYLTHIO)-N-ISOPROPYL-5-METHYL-N-(3-NITROPHENYL)-3-OXOISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "DQHNYNRMSIHBAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O5S/c1-5-25-14-11(4)24-18(15(14)20)16(21)17(10(2)3)12-7-6-8-13(9-12)19(22)23/h6-10H,5H2,1-4H3", "smiles": "CCSC1=C(C)ON(C(=O)N(C(C)C)c2cccc(c2)[N+](=O)[O-])C1=O"}, {"compound_id": 3243355, "pref_name": "1,5-DIOXONANE-6,9-DIONE, 3,3-DIMETHYL-", "inchikey": "OYTPRMNLNFBYDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O4/c1-9(2)5-12-7(10)3-4-8(11)13-6-9/h3-6H2,1-2H3", "smiles": "CC1(C)COC(=O)CCC(=O)OC1"}, {"compound_id": 3447971, "pref_name": "ETHYL 3-(3-(TRIFLUOROMETHYL)PHENYL)-3,4,5,6-TETRAHYDRO-2H-CYCLOPENTA[D]THIAZOL-2-YLIDENECARBAMATE", "inchikey": "HPSCZUYOHUXAMQ-XSFVSMFZSA-N", "inchi": "InChI=1S/C16H15F3N2O2S/c1-2-23-15(22)20-14-21(12-7-4-8-13(12)24-14)11-6-3-5-10(9-11)16(17,18)19/h3,5-6,9H,2,4,7-8H2,1H3/b20-14+", "smiles": "CCOC(=O)\\N=C/1\\SC2=C(CCC2)N1c3cccc(c3)C(F)(F)F"}, {"compound_id": 3227056, "pref_name": "TRISODIUM 4-HYDROXY-5-[[2-HYDROXY-4-[[3-HYDROXY-4-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AMINO]PHENYL]AZO]-3-[(4-METHOXYPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "HZRDKBJAWNKKKU-UHFFFAOYSA-K", "inchi": "InChI=1/C41H31N9O15S3.3Na/c1-65-29-11-6-25(7-12-29)45-49-40-38(68(62,63)64)17-22-16-30(66(56,57)58)21-34(39(22)41(40)53)48-47-32-14-9-27(19-36(32)52)42-26-8-13-31(35(51)18-26)46-44-24-4-2-23(3-5-24)43-33-15-10-28(50(54)55)20-37(33)67(59,60)61;;;/h2-21,42-43,51-53H,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC3=CC=C(C=C3O)NC4=CC=C(N=NC5=CC(=CC6=CC(=C(N=NC7=CC=C(OC)C=C7)C(O)=C56)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=C4)C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3240304, "pref_name": "5-BENZOXAZOLESULFONAMIDE, 2,3-DIHYDRO-N-METHYL-2-OXO-", "inchikey": "IBUATCUYHGPTHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O4S/c1-9-15(12,13)5-2-3-7-6(4-5)10-8(11)14-7/h2-4,9H,1H3,(H,10,11)", "smiles": "CNS(=O)(=O)c1cc2c(oc(=O)[nH]2)cc1"}, {"compound_id": 3459111, "pref_name": "2-(4-CHLOROBENZYLTHIO)-3-(PYRROLIDIN-1-YL)NAPHTHALENE-1,4-DIONE", "inchikey": "UDIFQNCMYIRHJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClNO2S/c22-15-9-7-14(8-10-15)13-26-21-18(23-11-3-4-12-23)19(24)16-5-1-2-6-17(16)20(21)25/h1-2,5-10H,3-4,11-13H2", "smiles": "Clc1ccc(CSC2=C(N3CCCC3)C(=O)c4ccccc4C2=O)cc1"}, {"compound_id": 3226607, "pref_name": "1-BENZYL-4-(ETHYLAMINO)PIPERIDINE-4-CARBONITRILE", "inchikey": "NPYMJCBIPUSGQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3/c1-2-17-15(13-16)8-10-18(11-9-15)12-14-6-4-3-5-7-14/h3-7,17H,2,8-12H2,1H3", "smiles": "CCNC1(CCN(Cc2ccccc2)CC1)C#N"}, {"compound_id": 3205494, "pref_name": "DL-ARGININE", "inchikey": "ODKSFYDXXFIFQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)", "smiles": "NC(CCCNC(N)=N)C(O)=O"}, {"compound_id": 3195091, "pref_name": "3,5-DIMETHYLTHIOPHENE-2-CARBALDEHYDE", "inchikey": "NQWNJWZLWMCDOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8OS/c1-5-3-6(2)9-7(5)4-8/h3-4H,1-2H3", "smiles": "Cc1cc(C)c(s1)C=O"}, {"compound_id": 3440431, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(2-CHLORO-6-FLUOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "OTDIPSKHAYBWRY-IGNIHAMZSA-N", "inchi": "InChI=1S/C27H22ClFO5/c1-32-17-23(27(31)33-2)21-10-4-3-7-19(21)16-34-20-9-5-8-18(15-20)26(30)14-13-22-24(28)11-6-12-25(22)29/h3-15,17H,16H2,1-2H3/b14-13+,23-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3c(F)cccc3Cl"}, {"compound_id": 3259538, "pref_name": "2,2'-((2-(2-HYDROXYETHOXY)ETHYL)IMINO)BISETHANOL", "inchikey": "JIQBWPFLOVGXMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO4/c10-4-1-9(2-5-11)3-7-13-8-6-12/h10-12H,1-8H2", "smiles": "OCCOCCN(CCO)CCO"}, {"compound_id": 3224413, "pref_name": "LINTOPRIDE", "inchikey": "MJCKISCWHDATBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19ClN4O2/c1-3-19-5-4-17-13(19)8-18-14(20)9-6-10(15)11(16)7-12(9)21-2/h6-7H,3-5,8,16H2,1-2H3,(H,18,20)", "smiles": "CCN1CCN=C1CNC(=O)c2cc(Cl)c(N)cc2OC"}, {"compound_id": 3232016, "pref_name": "BUTANAMIDE, N-(3-CHLOROPHENYL)-3-OXO-", "inchikey": "MTPKMGABYQNMMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNO2/c1-7(13)5-10(14)12-9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3,(H,12,14)", "smiles": "CC(=O)CC(=O)Nc1cccc(Cl)c1"}, {"compound_id": 3239471, "pref_name": "(E)-1-(2,2-DIMETHOXYETHOXY)-3,7-DIMETHYLOCTA-2,6-DIENE", "inchikey": "NPBSCTNZMOBINO-UKTHLTGXSA-N", "inchi": "InChI=1/C14H26O3/c1-12(2)7-6-8-13(3)9-10-17-11-14(15-4)16-5/h7,9,14H,6,8,10-11H2,1-5H3", "smiles": "O(C)C(OC)COCC=C(C)CCC=C(C)C"}, {"compound_id": 3446405, "pref_name": "ETHYL 2-(5-(4-FLUOROBENZYL)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "BWHOCGOMWCZJSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14FNO4S/c1-2-20-12(17)8-16-13(18)11(21-14(16)19)7-9-3-5-10(15)6-4-9/h3-6,11H,2,7-8H2,1H3", "smiles": "CCOC(=O)CN1C(=O)SC(Cc2ccc(F)cc2)C1=O"}, {"compound_id": 3427761, "pref_name": "SID499330 ", "inchikey": "PRZBYQFRFYZXBQ-PLNGDYQASA-N", "inchi": "InChI=1S/C17H17ClO3/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11H,1-3H3/b5-4-", "smiles": "COc1cc(\\C=C/c2ccc(Cl)cc2)cc(OC)c1OC"}, {"compound_id": 3427548, "pref_name": "OMBUINE", "inchikey": "BWORNNDZQGOKBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3", "smiles": "COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(OC)c(O)c3)O"}, {"compound_id": 3207027, "pref_name": "TRISODIUM HYDROXY[(4-SULPHONATOPHENYL)AZO]NAPHTHALENEDISULPHONATE", "inchikey": "LFSWMDHUWAXIBW-UHFFFAOYSA-K", "inchi": "InChI=1/C16H12N2O10S3.3Na/c19-14-13(18-17-9-5-7-10(8-6-9)29(20,21)22)11-3-1-2-4-12(11)15(30(23,24)25)16(14)31(26,27)28;;;/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C(=C(C=3C=CC=CC23)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1"}, {"compound_id": 3449044, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(ISOPROPYLTHIO)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "XEYIYLVVHLIACA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O5S2/c1-10(2)29-14-15(23-8-6-5-7-11(23)18-14)30(25,26)22-17(24)21-16-19-12(27-3)9-13(20-16)28-4/h5-10H,1-4H3,(H2,19,20,21,22,24)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(SC(C)C)nc3ccccn23)n1"}, {"compound_id": 3444183, "pref_name": "(R)-N-(5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)ETHANESULFONAMIDE", "inchikey": "DWUSTUPZNLOYSI-CYBMUJFWSA-N", "inchi": "InChI=1S/C15H19N3O2S/c1-2-21(19,20)18-14-8-4-5-11-12(14)6-3-7-13(11)15-9-16-10-17-15/h4-5,8-10,13,18H,2-3,6-7H2,1H3,(H,16,17)/t13-/m1/s1", "smiles": "CCS(=O)(=O)Nc1cccc2[C@@H](CCCc12)c3c[nH]cn3"}, {"compound_id": 3225992, "pref_name": "2-AMINO-3,7-DIHYDRO-3-METHYL-6H-PURIN-6-ONE", "inchikey": "XHBSBNYEHDQRCP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)", "smiles": "O=C1N=C(N)N(C=2N=CNC12)C"}, {"compound_id": 3442314, "pref_name": "12-(4-HYDROXY-3-METHOXY-PHENYL)-9,9-DIMETHYL-8,9,10,12-TETRAHYDRO BENZO[A]XANTHENE-11-THIONE", "inchikey": "WHLQDSPTJGYQME-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24O3S/c1-26(2)13-21-25(22(30)14-26)23(16-8-10-18(27)20(12-16)28-3)24-17-7-5-4-6-15(17)9-11-19(24)29-21/h4-12,23,27H,13-14H2,1-3H3", "smiles": "COc1cc(ccc1O)C2C3=C(CC(C)(C)CC3=S)Oc4ccc5ccccc5c24"}, {"compound_id": 3197082, "pref_name": "4-ETHYL-4-FORMYLHEXANENITRILE", "inchikey": "AMUXIQHQXOKMTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO/c1-3-9(4-2,8-11)6-5-7-10/h8H,3-6H2,1-2H3", "smiles": "CCC(CC)(CCC#N)C=O"}, {"compound_id": 3442941, "pref_name": "ETHYL 4-(4-(3-(4-ISOPROPYLPHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "LEBSHPPQRYYTOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O2S2/c1-5-30-22(29)20-15(4)25-23(31)28-21(20)17-8-12-19(13-9-17)27-24(32)26-18-10-6-16(7-11-18)14(2)3/h6-14,21H,5H2,1-4H3,(H2,25,28,31)(H2,26,27,32)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3ccc(cc3)C(C)C)cc2"}, {"compound_id": 3448666, "pref_name": "S-PYRIDIN-2-YLMETHYL-O,O'-DIETHYL PHOSPHORODITHIOATE", "inchikey": "QFUXDLNVRZHSCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16NO2PS2/c1-3-12-14(15,13-4-2)16-9-10-7-5-6-8-11-10/h5-8H,3-4,9H2,1-2H3", "smiles": "CCOP(=S)(OCC)SCc1ccccn1"}, {"compound_id": 3214826, "pref_name": "QUINOXALINE, 2,3,6-TRICHLORO-", "inchikey": "GZEGFNCRZUGIOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3Cl3N2/c9-4-1-2-5-6(3-4)13-8(11)7(10)12-5/h1-3H", "smiles": "Clc1cc2nc(Cl)c(Cl)nc2cc1"}, {"compound_id": 3253816, "pref_name": "2-METHOXY-3-AMINODIBENZOFURAN", "inchikey": "SGQVWNYSHWQNOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2/c1-15-13-6-9-8-4-2-3-5-11(8)16-12(9)7-10(13)14/h2-7H,14H2,1H3", "smiles": "COc1cc2c(oc3c2cccc3)cc1N"}, {"compound_id": 3213284, "pref_name": "BUTANEDIYL BIS(3-AMINOBUT-2-ENOATE)", "inchikey": "DFUXQARZEWMFLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O4/c1-9(13)7-11(15)17-5-3-4-6-18-12(16)8-10(2)14/h7-8H,3-6,13-14H2,1-2H3", "smiles": "C/C(=CC(=O)OCCCCOC(=O)/C=C(C)/N)/N"}, {"compound_id": 3201283, "pref_name": "BENZENEMETHANAMINE, N-PROPYL-", "inchikey": "OUMBFMLKPJUWDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-2-8-11-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3", "smiles": "CCCNCc1ccccc1"}, {"compound_id": 3220627, "pref_name": "BIS(2-HYDROXYETHYL)METHYL-3-(TRIDECYLOXY)PROPYLAMMONIUM CHLORIDE", "inchikey": "OCEJZQODVBRYFB-UHFFFAOYSA-M", "inchi": "InChI=1/C21H46NO3.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-21-14-15-22(2,16-18-23)17-19-24;/h23-24H,3-21H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](C)(CCO)CCCOCCCCCCCCCCCCC"}, {"compound_id": 3443406, "pref_name": "4-(2,2'-BITHIOPHENE-5-YL)BENZAMIDINE", "inchikey": "ARXYEMXDDFWBIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2S2/c16-15(17)11-5-3-10(4-6-11)12-7-8-14(19-12)13-2-1-9-18-13/h1-9H,(H3,16,17)", "smiles": "NC(=N)c1ccc(cc1)c2ccc(s2)c3cccs3"}, {"compound_id": 3430097, "pref_name": "2-(4-(PROP-1-EN-2-YL)CYCLOHEX-1-ENYL)ETHYL PROPIONATE", "inchikey": "FHCSIKMFBWKCRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-4-14(15)16-10-9-12-5-7-13(8-6-12)11(2)3/h5,13H,2,4,6-10H2,1,3H3", "smiles": "CCC(=O)OCCC1=CCC(CC1)C(=C)C"}, {"compound_id": 3211234, "pref_name": "THIOSEMICARBAZIDE", "inchikey": "BRWIZMBXBAOCCF-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)", "smiles": "NNC(N)=S"}, {"compound_id": 3208749, "pref_name": "LEXOFENAC", "inchikey": "SRJYOCXLFRUMBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O3/c15-13-3-1-2-12(9-13)11-6-4-10(5-7-11)8-14(16)17/h4-7,9H,1-3,8H2,(H,16,17)", "smiles": "OC(=O)Cc1ccc(cc1)C2=CC(=O)CCC2"}, {"compound_id": 3234275, "pref_name": "GUANIDINE, (4-(((2-CYANOETHYL)THIO)METHYL)-2-THIAZOLYL)-", "inchikey": "FSKYYRZENXOYAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N5S2/c9-2-1-3-14-4-6-5-15-8(12-6)13-7(10)11/h5H,1,3-4H2,(H4,10,11,12,13)", "smiles": "NC(=Nc1nc(CSCCC#N)cs1)N"}, {"compound_id": 3218651, "pref_name": "HYOSCINE N-OXIDE", "inchikey": "GSYQNAMOFFWAPF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3", "smiles": "CN1(=O)C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4"}, {"compound_id": 3440040, "pref_name": "4,5-DIHYDRO-7-PENTOXY-TETRAZOLO[1,5-A]QUINOLINE", "inchikey": "MHUZVPJVDPIJFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O/c1-2-3-4-9-19-12-6-7-13-11(10-12)5-8-14-15-16-17-18(13)14/h6-7,10H,2-5,8-9H2,1H3", "smiles": "CCCCCOc1ccc2c(CCc3nnnn23)c1"}, {"compound_id": 3210509, "pref_name": "S-PALMITOYLCOENZYME A", "inchikey": "XYOMMOALMHQELD-UHFFFAOYSA-N", "inchi": "InChI=1/C31H54N6O12P2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(39)52-19-17-33-24(38)16-18-46-51(44,45)47-20-23-28(49-50(41,42)43)27(40)31(48-23)37-22-36-26-29(32)34-21-35-30(26)37/h21-23,27-28,31,40H,2-20H2,1H3,(H,33,38)(H,44,45)(H2,32,34,35)(H2,41,42,43)", "smiles": "O=C(SCCNC(=O)CCOP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CCCCCCCCCCCCCCC"}, {"compound_id": 3219906, "pref_name": "5-(3-PYRIDYL)TETRAZOLE", "inchikey": "SECHDFHDDVELCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N5/c1-2-5(4-7-3-1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)", "smiles": "c1cncc(c1)-c1nn[nH]n1"}, {"compound_id": 3449539, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-O-TOLYL-4,5-DIHYDROOXAZOLE", "inchikey": "QEDZVJXEVIBEBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F2NO/c1-10-5-2-3-6-11(10)14-9-20-16(19-14)15-12(17)7-4-8-13(15)18/h2-8,14H,9H2,1H3", "smiles": "Cc1ccccc1C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 2132805, "pref_name": "DEXMEDETOMIDINE", "inchikey": "CUHVIMMYOGQXCV-NSHDSACASA-N", "inchi": "InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1", "smiles": "Cc1cccc([C@H](C)c2c[nH]cn2)c1C"}, {"compound_id": 3206551, "pref_name": "1-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE", "inchikey": "QPILYVQSKNWRDD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3", "smiles": "CC1NCCC2=C1C=CC=C2"}, {"compound_id": 3248949, "pref_name": "BENZOIC ACID, 2,4,6-TRIMETHOXY-", "inchikey": "JATAKEDDMQNPOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3,(H,11,12)", "smiles": "COc1cc(OC)c(C(=O)O)c(OC)c1"}, {"compound_id": 3192876, "pref_name": "3-(1-PIPERAZINYL)PROPIOPHENONE", "inchikey": "GZXSVSMPRXVXNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O/c1-2-13(16)11-4-3-5-12(10-11)15-8-6-14-7-9-15/h3-5,10,14H,2,6-9H2,1H3", "smiles": "CCC(=O)c1cc(ccc1)N1CCNCC1"}, {"compound_id": 3442340, "pref_name": "SIARESINOLIC ACID-28-O-BETA-D-GLUCOPYRANOSYL ESTER", "inchikey": "BPRNBIVVHNFCPZ-SKCKXSBFSA-N", "inchi": "InChI=1S/C36H58O9/c1-31(2)14-16-36(30(43)45-29-27(41)26(40)25(39)20(18-37)44-29)17-15-34(6)19(24(36)28(31)42)8-9-22-33(5)12-11-23(38)32(3,4)21(33)10-13-35(22,34)7/h8,20-29,37-42H,9-18H2,1-7H3/t20-,21+,22-,23+,24-,25-,26+,27-,28+,29+,33+,34-,35-,36+/m1/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O"}, {"compound_id": 3205450, "pref_name": "BENZENESULFONAMIDE, 4-AMINO-N-[5-(1-METHYLETHYL)", "inchikey": "OPIGMRDAPFQALU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4O2S2/c1-7(2)10-13-14-11(18-10)15-19(16,17)9-5-3-8(12)4-6-9/h3-7H,12H2,1-2H3,(H,14,15)", "smiles": "CC(C)c1sc(N[S](=O)(=O)c2ccc(N)cc2)nn1"}, {"compound_id": 3238927, "pref_name": "METHACRYLIC ANHYDRIDE", "inchikey": "DCUFMVPCXCSVNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-5(2)7(9)11-8(10)6(3)4/h1,3H2,2,4H3", "smiles": "CC(=C)C(=O)OC(=O)C(C)=C"}, {"compound_id": 3251359, "pref_name": "CIS,TRANS-HEXA-2,4-DIENE", "inchikey": "APPOKADJQUIAHP-CIIODKQPSA-N", "inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4+", "smiles": "C/C=C/C=CC"}, {"compound_id": 3233459, "pref_name": "TRICHLORO[3-[1,2,2,2-TETRAFLUORO-1-(TRIFLUOROMETHYL)ETHOXY]PROPYL]SILANE", "inchikey": "GATGUNJRFUIHOM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6Cl3F7OSi/c7-18(8,9)3-1-2-17-4(10,5(11,12)13)6(14,15)16/h1-3H2", "smiles": "FC(F)(F)C(F)(OCCC[Si](Cl)(Cl)Cl)C(F)(F)F"}, {"compound_id": 3210535, "pref_name": "3-METHYLBENZONITRILE", "inchikey": "BOHCMQZJWOGWTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3", "smiles": "Cc1cccc(c1)C#N"}, {"compound_id": 3226038, "pref_name": "[1,1'-BIPHENYL]-3,3'-DICARBOXYLIC ACID, 4-[[5-[[5-(AMINOSULFONYL)-2-HYDROXYPHENYL]AZO]-1-HYDROXY-6-(PHENYLAMINO)-3-SULFO-2-NAPHTHALENYL]AZO]-4'-[[1-[[(3-CARBOXY-4-HYDROXYPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]-, TETRASODIUM SALT", "inchikey": "CKKWAQWRRWDFDW-UHFFFAOYSA-J", "inchi": "InChI=1/C47H35N9O16S2.4Na/c1-22(57)40(44(61)50-26-9-15-37(58)32(19-26)47(66)67)54-51-33-12-7-23(17-30(33)45(62)63)24-8-13-34(31(18-24)46(64)65)52-56-42-39(74(70,71)72)21-29-28(43(42)60)11-14-35(49-25-5-3-2-4-6-25)41(29)55-53-36-20-27(73(48,68)69)10-16-38(36)59;;;;/h2-21,40,49,58-60H,1H3,(H,50,61)(H,62,63)(H,64,65)(H,66,67)(H2,48,68,69)(H,70,71,72);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(=CC=C1O)NC(=O)C(N=NC2=CC=C(C=C2C(=O)[O-])C3=CC=C(N=NC=4C(O)=C5C=CC(NC=6C=CC=CC6)=C(N=NC7=CC(=CC=C7O)S(=O)(=O)N)C5=CC4S(=O)(=O)[O-])C(=C3)C(=O)[O-])C(=O)C"}, {"compound_id": 3439026, "pref_name": "3-(4-CHLORO-PHENYLCARBAMOYL)-1-[(P-TOLYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "FBHQPZHGCROKRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClN3O2.ClH/c1-15-4-8-18(9-5-15)23-20(26)14-25-12-2-3-16(13-25)21(27)24-19-10-6-17(22)7-11-19;/h2-13H,14H2,1H3,(H-,23,24,26,27);1H", "smiles": "[Cl-].Cc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccc(Cl)cc3)cc1"}, {"compound_id": 3237211, "pref_name": "FRAGRANCE COMPONENT", "inchikey": "OUPIQAKRPQMIBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-7-3-4-8(2)11-9(7)5-6-10(11)12/h5-12H,3-4H2,1-2H3", "smiles": "CC1CCC(C)C2C(O)C=CC12"}, {"compound_id": 3228702, "pref_name": "1,4-BENZENEDIOL, 2,6-DIIODO-", "inchikey": "TXLWEPPRCDCHRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4I2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H", "smiles": "Oc1cc(I)c(O)c(I)c1"}, {"compound_id": 3448082, "pref_name": "1-CHLORO-4-(4-NITROPHENOXY)BENZENE", "inchikey": "GDEZSMXXDMVYHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNO3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H", "smiles": "[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2)cc1"}, {"compound_id": 3229061, "pref_name": "1,2,4-TRIAZOLIDIN-3-ONE, 4-AMINO-5-THIOXO-, HYDRAZONE", "inchikey": "RDIMQHBOTMWMJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N6S/c3-5-1-6-7-2(9)8(1)4/h3-4H2,(H,5,6)(H,7,9)", "smiles": "NNc1n[nH]c(=S)n1N"}, {"compound_id": 3241240, "pref_name": "2,3-DIHYDRO-3-(OXIRANYLMETHOXY)-2-PHENYL-1H-ISOINDOL-1-ONE", "inchikey": "WQQWREQEWITCBP-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15NO3/c19-16-14-8-4-5-9-15(14)17(21-11-13-10-20-13)18(16)12-6-2-1-3-7-12/h1-9,13,17H,10-11H2", "smiles": "O=C1C=2C=CC=CC2C(OCC3OC3)N1C=4C=CC=CC4"}, {"compound_id": 2126870, "pref_name": "GLYCOCHOLIC ACID", "inchikey": "RFDAIACWWDREDC-FRVQLJSFSA-N", "inchi": "InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1", "smiles": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3258716, "pref_name": "4,4'-(2-FURYLMETHYLENE)BIS(N,N-DIMETHYLANILINE)", "inchikey": "RFNXXUAWWBQHAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O/c1-22(2)18-11-7-16(8-12-18)21(20-6-5-15-24-20)17-9-13-19(14-10-17)23(3)4/h5-15,21H,1-4H3", "smiles": "CN(C)c1ccc(cc1)C(c1ccco1)c1ccc(cc1)N(C)C"}, {"compound_id": 3230048, "pref_name": "1,3-BENZENEDIAMINE, 2-METHYL-4,6-BIS(METHYLTHIO)-", "inchikey": "TXDBDYPHJXUHEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2S2/c1-5-8(10)6(12-2)4-7(13-3)9(5)11/h4H,10-11H2,1-3H3", "smiles": "CSc1cc(SC)c(N)c(C)c1N"}, {"compound_id": 3216975, "pref_name": "THIOPHENE, 2-NITRO-", "inchikey": "JIZRGGUCOQKGQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3NO2S/c6-5(7)4-2-1-3-8-4/h1-3H", "smiles": "[O-][N+](=O)c1cccs1"}, {"compound_id": 3214134, "pref_name": "PHENAMACIDE", "inchikey": "OVJJILSKYWXGBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-10(2)8-9-16-13(15)12(14)11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3", "smiles": "CC(C)CCOC(=O)C(N)c1ccccc1"}, {"compound_id": 3259947, "pref_name": "2,6-DIBROMO-4-[3-(3,5-DIBROMO-4-BUTOXYPHENYL)-3H-2,1-BENZOXATHIOL-3-YL]PHENOL S,S-DIOXIDE", "inchikey": "AIITZXNAUBASPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18Br4O5S/c1-2-3-8-31-22-18(26)11-14(12-19(22)27)23(13-9-16(24)21(28)17(25)10-13)15-6-4-5-7-20(15)33(29,30)32-23/h4-7,9-12,28H,2-3,8H2,1H3", "smiles": "CCCCOc1c(Br)cc(cc1Br)C2(O[S](=O)(=O)c3ccccc23)c4cc(Br)c(O)c(Br)c4"}, {"compound_id": 3195877, "pref_name": "POTASSIUM DICHROMATE", "inchikey": "KMUONIBRACKNSN-UHFFFAOYSA-N", "inchi": "InChI=1/2Cr.2K.7O/q;;2*+1;;;;;;2*-1/rCr2O7.2K/c3-1(4,5)9-2(6,7)8;;/q-2;2*+1", "smiles": "[K+].[K+].[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-]"}, {"compound_id": 3230936, "pref_name": "PYRROLO(1,2-A)QUINOXALINE", "inchikey": "IEOUSWADWJLLCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2/c1-2-6-11-10(5-1)12-8-9-4-3-7-13(9)11/h1-8H", "smiles": "c1cn2c(c1)cnc1c2cccc1"}, {"compound_id": 3196165, "pref_name": "TENOSIPROL", "inchikey": "UALJSXIPZBZMGU-RQJHMYQMSA-N", "inchi": "InChI=1S/C10H11NO4S/c12-9(13)7-4-6(5-11-7)15-10(14)8-2-1-3-16-8/h1-3,6-7,11H,4-5H2,(H,12,13)/t6-,7+/m1/s1", "smiles": "OC(=O)[C@@H]1C[C@H](CN1)OC(=O)c2sccc2"}, {"compound_id": 3195861, "pref_name": "ACETIC ACID, CERIUM(3+) SALT", "inchikey": "FLEYCIHWCBGBLG-UHFFFAOYSA-H", "inchi": "InChI=1S/6C2H4O2.2Ce.3H2O/c6*1-2(3)4;;;;;/h6*1H3,(H,3,4);;;3*1H2/q;;;;;;2*+3;;;/p-6", "smiles": "O.O.O.[Ce+3].[Ce+3].CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O"}, {"compound_id": 3446013, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PYRIDIN-4-YLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "STHGGRBTCQJPBZ-JKZNWJFHSA-N", "inchi": "InChI=1S/C46H50N2O14/c1-24-30(60-42(56)35(52)34(27-13-9-7-10-14-27)48-40(54)28-17-19-47-20-18-28)22-46(57)39(61-41(55)29-15-11-8-12-16-29)37-44(6,31(51)21-32-45(37,23-58-32)62-26(3)50)38(53)36(59-25(2)49)33(24)43(46,4)5/h7-20,30-32,34-37,39,51-52,57H,21-23H2,1-6H3,(H,48,54)/t30-,31-,32+,34-,35+,36+,37-,39-,44+,45-,46+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccncc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3432380, "pref_name": "CLAUSINE K", "inchikey": "LDKCHJXUOLZQQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO4/c1-19-8-3-4-9-10-6-11(15(17)18)14(20-2)7-13(10)16-12(9)5-8/h3-7,16H,1-2H3,(H,17,18)", "smiles": "COc1ccc2c(c1)[nH]c3cc(OC)c(cc23)C(=O)O"}, {"compound_id": 3248735, "pref_name": "5-AMINO-2-HYDROXY-3-NITROBENZENESULPHONIC ACID", "inchikey": "WKPCPXPNQFUCHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O6S/c7-3-1-4(8(10)11)6(9)5(2-3)15(12,13)14/h1-2,9H,7H2,(H,12,13,14)", "smiles": "Nc1cc(c(O)c(c1)S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 2321771, "pref_name": "ISAXONINE", "inchikey": "FTCYIGBVOHNHCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3/c1-6(2)10-7-8-4-3-5-9-7/h3-6H,1-2H3,(H,8,9,10)", "smiles": "CC(C)Nc1ncccn1"}, {"compound_id": 3431057, "pref_name": "[(S)-1-((S)-1-{(1S,2R,3R,4S)-1-BENZYL-4-[(S)-2-((S)-2-BENZYLOXYCARBONYLAMINO-PROPIONYLAMINO)-3-METHYL-BUTYRYLAMINO]-2,3-DIHYDROXY-5-PHENYL-PENTYLCARBAMOYL}-2-METHYL-PROPYLCARBAMOYL)-ETHYL]-CARBAMIC ACID BENZYL ESTER ", "inchikey": "BJJPNOGMLLUCER-KUTQPOQPSA-N", "inchi": "InChI=1S/C50H64N6O10/c1-31(2)41(55-45(59)33(5)51-49(63)65-29-37-23-15-9-16-24-37)47(61)53-39(27-35-19-11-7-12-20-35)43(57)44(58)40(28-36-21-13-8-14-22-36)54-48(62)42(32(3)4)56-46(60)34(6)52-50(64)66-30-38-25-17-10-18-26-38/h7-26,31-34,39-44,57-58H,27-30H2,1-6H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1", "smiles": "CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc4ccccc4)C(C)C"}, {"compound_id": 2124089, "pref_name": "GANCICLOVIR SODIUM", "inchikey": "JJICLMJFIKGAAU-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H13N5O4.Na/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16;/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17);/q;+1/p-1", "smiles": "Nc1nc([O-])c2ncn(COC(CO)CO)c2n1.[Na+]"}, {"compound_id": 3428653, "pref_name": "DIMETHYL-PYRIDIN-4-YLMETHYL-AMINE ", "inchikey": "VJOFNWDVXXUHAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-10(2)7-8-3-5-9-6-4-8/h3-6H,7H2,1-2H3", "smiles": "CN(C)Cc1ccncc1"}, {"compound_id": 3256939, "pref_name": "ECLANAMINE", "inchikey": "YCRFSKUCDBJWLX-HUUCEWRRSA-N", "inchi": "InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m1/s1", "smiles": "CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)C2=CC(=C(C=C2)Cl)Cl"}, {"compound_id": 3219460, "pref_name": "4,4'-(PHENYLENEBIS(METHYLENE))BIS(1,1-DIMETHYLSEMICARBAZIDE)", "inchikey": "XBHVXGVJAFWDOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N6O2/c1-19(2)17-13(21)15-9-11-7-5-6-8-12(11)10-16-14(22)18-20(3)4/h5-8H,9-10H2,1-4H3,(H2,15,17,21)(H2,16,18,22)", "smiles": "CN(C)NC(=O)NCc1ccccc1CNC(=O)NN(C)C"}, {"compound_id": 3226962, "pref_name": "(Z)-1-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE", "inchikey": "CRIGTVCBMUKRSL-ALCCZGGFSA-N", "inchi": "InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5-", "smiles": "CC=C/C(=O)C1C(=CCCC1(C)C)C"}, {"compound_id": 3202637, "pref_name": "3,4,5-TRIMETHYLPHENYL METHYLCARBAMATE", "inchikey": "AUQAUAIUNJIIEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)", "smiles": "O=C(Oc1cc(c(c(c1)C)C)C)NC"}, {"compound_id": 3226154, "pref_name": "1-(ALLYLOXY)-3-METHOXYPROPAN-2-OL", "inchikey": "DAJQDKKDVFBUTA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O3/c1-3-4-10-6-7(8)5-9-2/h3,7-8H,1,4-6H2,2H3", "smiles": "OC(COC)COCC=C"}, {"compound_id": 2128473, "pref_name": "TIPELUKAST", "inchikey": "KPWYNAGOBXLMSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)", "smiles": "CCCc1c(SCCCOc2ccc(C(C)=O)c(OCCCC(=O)O)c2CCC)ccc(C(C)=O)c1O"}, {"compound_id": 3251827, "pref_name": "8-HYDROXY-1-METHYLQUINOLINIUM METHYL SULPHATE", "inchikey": "CHEJLLKYVOCJJE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO.CH4O4S/c1-11-7-3-5-8-4-2-6-9(12)10(8)11;1-5-6(2,3)4/h2-7H,1H3;1H3,(H,2,3,4)", "smiles": "O=S(=O)([O-])OC.OC1=CC=CC=2C=CC=[N+](C12)C"}, {"compound_id": 3244392, "pref_name": "DIHYDRO-2,4,6-TRIETHYL-1,3,5(4H)-DITHIAZINE", "inchikey": "AANIECMHWBXFCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NS2/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-10H,4-6H2,1-3H3", "smiles": "CCC1NC(SC(S1)CC)CC"}, {"compound_id": 3229980, "pref_name": "9,10-ANTHRACENEDIONE, 1-[(2,6-DIBROMO-4-METHYLPHENYL)AMINO]-4-HYDROXY-", "inchikey": "GUTWGLKCVAFMPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13Br2NO3/c1-10-8-13(22)19(14(23)9-10)24-15-6-7-16(25)18-17(15)20(26)11-4-2-3-5-12(11)21(18)27/h2-9,24-25H,1H3", "smiles": "Cc1cc(Br)c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(O)cc2)c(Br)c1"}, {"compound_id": 3233534, "pref_name": "TRANS-4-(4-CHLOROPHENYL)CYCLOHEXANECARBOXYLIC ACID", "inchikey": "NXXDIEYTMQYWJU-HOMQSWHASA-N", "inchi": "InChI=1S/C13H15ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h5-9,11H,1-4H2,(H,15,16)/t9-,11-", "smiles": "OC(=O)[C@H]1CC[C@@H](CC1)c1ccc(Cl)cc1"}, {"compound_id": 2131942, "pref_name": "HE3235", "inchikey": "CKAXZOYFIHQCBN-UQOAMHMYSA-N", "inchi": "InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3/t14?,15?,16?,17?,18?,19-,20-,21-/m0/s1", "smiles": "C#C[C@]1(O)CCC2C3CCC4CC(O)CC[C@]4(C)C3CC[C@@]21C"}, {"compound_id": 3228207, "pref_name": "O-(ISOPROPOXY)ANISOLE", "inchikey": "HZXKDBNTDXFOIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-8(2)12-10-7-5-4-6-9(10)11-3/h4-8H,1-3H3", "smiles": "COc1c(OC(C)C)cccc1"}, {"compound_id": 3122858, "pref_name": "MINOZAC FREE BASE", "inchikey": "ASVQCPUSQNFHHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N6/c1-15-14-17(16-6-3-2-4-7-16)22-23-18(15)24-10-12-25(13-11-24)19-20-8-5-9-21-19/h2-9,14H,10-13H2,1H3", "smiles": "Cc1cc(-c2ccccc2)nnc1N1CCN(c2ncccn2)CC1"}, {"compound_id": 3442249, "pref_name": "ETHYL 3-METHYL-6-OXO-5-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE-1(6H)-CARBOXYLATE", "inchikey": "ZSRNIODVSVEXIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13F3N2O3/c1-3-23-14(22)20-13(21)12(7-9(2)19-20)10-5-4-6-11(8-10)15(16,17)18/h4-8H,3H2,1-2H3", "smiles": "CCOC(=O)N1N=C(C)C=C(C1=O)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3427261, "pref_name": "8-(4-(4-(2,5-DICHLOROPHENYL)PIPERAZIN-1-YL)BUTYL)-8-AZASPIRO[4.5]DECANE-7,9-DIONE ", "inchikey": "IVMAVCHNIRPHMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31Cl2N3O2/c24-18-5-6-19(25)20(15-18)27-13-11-26(12-14-27)9-3-4-10-28-21(29)16-23(17-22(28)30)7-1-2-8-23/h5-6,15H,1-4,7-14,16-17H2", "smiles": "Clc1ccc(Cl)c(c1)N2CCN(CCCCN3C(=O)CC4(CCCC4)CC3=O)CC2"}, {"compound_id": 3457681, "pref_name": "6-(6,8-DIBROMO-2H-1,3-BENZOXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "SMVLIPFTFVIBSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Br2NO3/c24-16-8-15-12-26(13-28-23(15)19(25)9-16)17-6-7-21-18(10-17)20(27)11-22(29-21)14-4-2-1-3-5-14/h1-11H,12-13H2", "smiles": "Brc1cc(Br)c2OCN(Cc2c1)c3ccc4OC(=CC(=O)c4c3)c5ccccc5"}, {"compound_id": 3223933, "pref_name": "BENZENAMINE, 3-METHYL-4-(1-PYRROLIDINYL)-", "inchikey": "HXGBHCCAZHQXQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2/c1-9-8-10(12)4-5-11(9)13-6-2-3-7-13/h4-5,8H,2-3,6-7,12H2,1H3", "smiles": "Cc1c(ccc(N)c1)N1CCCC1"}, {"compound_id": 3215637, "pref_name": "3,6,9,12,15,18-HEXAOXAEICOSAN-1-OL, 20-(DINONYLPHENOXY)-, DIHYDROGEN PHOSPHATE", "inchikey": "YXRORYCCMLOKDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H71O11P/c1-3-5-7-9-11-13-15-18-36-20-17-21-37(19-16-14-12-10-8-6-4-2)38(36)48-34-32-46-30-28-44-26-24-42-22-23-43-25-27-45-29-31-47-33-35-49-50(39,40)41/h17,20-21H,3-16,18-19,22-35H2,1-2H3,(H2,39,40,41)", "smiles": "CCCCCCCCCc1cccc(CCCCCCCCC)c1OCCOCCOCCOCCOCCOCCOCCO[P](O)(O)=O"}, {"compound_id": 3459691, "pref_name": "1,6-BIS(7-CHLORO-10H-BENZO[B]PYRIDO[2,3-E][1,4]THIAZIN-10-YL)HEXANE", "inchikey": "GXSOGAFTHFEPET-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24Cl2N4S2/c29-19-9-11-21-25(17-19)35-23-7-5-13-31-27(23)33(21)15-3-1-2-4-16-34-22-12-10-20(30)18-26(22)36-24-8-6-14-32-28(24)34/h5-14,17-18H,1-4,15-16H2", "smiles": "Clc1ccc2N(CCCCCCN3c4ccc(Cl)cc4Sc5cccnc35)c6ncccc6Sc2c1"}, {"compound_id": 3455179, "pref_name": "2,2-DICHLORO-3,3-DIETHYLCYCLOPROPANECARBOXYLIC ACID", "inchikey": "GCRSJMPLMDOCLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12Cl2O2/c1-3-7(4-2)5(6(11)12)8(7,9)10/h5H,3-4H2,1-2H3,(H,11,12)", "smiles": "CCC1(CC)C(C(=O)O)C1(Cl)Cl"}, {"compound_id": 3444723, "pref_name": "N'-(1-(3-NITROPHENYL)ETHYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "ALMUWYRJSIOTBQ-MHWRWJLKSA-N", "inchi": "InChI=1S/C14H12N4O3/c1-10(12-3-2-4-13(9-12)18(20)21)16-17-14(19)11-5-7-15-8-6-11/h2-9H,1H3,(H,17,19)/b16-10+", "smiles": "C\\C(=N/NC(=O)c1ccncc1)\\c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3442565, "pref_name": "N-METHYL-N-(4-NITROBENZYL)-1-(QUINOLIN-8-YL)METHANAMINE", "inchikey": "QXKIOTAUGJKEJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O2/c1-20(12-14-7-9-17(10-8-14)21(22)23)13-16-5-2-4-15-6-3-11-19-18(15)16/h2-11H,12-13H2,1H3", "smiles": "CN(Cc1ccc(cc1)[N+](=O)[O-])Cc2cccc3cccnc23"}, {"compound_id": 3195952, "pref_name": "TRISODIUM 5,5'-[(2-SULPHONATO-1,4-PHENYLENE)BIS(AZO)]BIS(SALICYLATE)", "inchikey": "JFUUNPZIKZIBMH-UHFFFAOYSA-K", "inchi": "InChI=1/C20H14N4O9S.3Na/c25-16-5-2-10(7-13(16)19(27)28)21-22-12-1-4-15(18(9-12)34(31,32)33)24-23-11-3-6-17(26)14(8-11)20(29)30;;;/h1-9,25-26H,(H,27,28)(H,29,30)(H,31,32,33);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(N=NC3=CC=C(O)C(=C3)C(=O)[O-])C(=C2)S(=O)(=O)[O-])=CC=C1O"}, {"compound_id": 3221856, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(4-PROPOXYPHENOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "KSNISIWYBBWYNC-HXMBFPRCSA-N", "inchi": "InChI=1S/C15H20O8/c1-2-7-21-8-3-5-9(6-4-8)22-15-12(18)10(16)11(17)13(23-15)14(19)20/h3-6,10-13,15-18H,2,7H2,1H3,(H,19,20)/t10-,11-,12+,13-,15?/m0/s1", "smiles": "CCCOc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3235344, "pref_name": "HEXANAL, 3,3,5-TRIMETHYL-", "inchikey": "GNEQOLFOUYGYKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-8(2)7-9(3,4)5-6-10/h6,8H,5,7H2,1-4H3", "smiles": "CC(C)CC(C)(C)CC=O"}, {"compound_id": 3252124, "pref_name": "PHENOL, 2-ETHOXY-4-NITRO-", "inchikey": "GIHYKBDWFSOKNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO4/c1-2-13-8-5-6(9(11)12)3-4-7(8)10/h3-5,10H,2H2,1H3", "smiles": "CCOc1c(O)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3215629, "pref_name": "2,5-DIMETHYLBENZALDEHYDE", "inchikey": "SMUVABOERCFKRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3", "smiles": "Cc1cc(C=O)c(C)cc1"}, {"compound_id": 3448098, "pref_name": "INDANYLOXYACETIC ACID", "inchikey": "AUTFNONVCZXNFD-SFHVURJKSA-N", "inchi": "InChI=1S/C18H20Cl2O4/c1-18(11-4-2-3-5-11)9-10-8-12(24-7-6-13(21)22)15(19)16(20)14(10)17(18)23/h8,11H,2-7,9H2,1H3,(H,21,22)/t18-/m0/s1", "smiles": "C[C@]1(Cc2cc(OCCC(=O)O)c(Cl)c(Cl)c2C1=O)C3CCCC3"}, {"compound_id": 3202498, "pref_name": "N-(3-(((PHENYLSULPHONYL)AMINO)SULPHONYL)PHENYL)METHACRYLAMIDE", "inchikey": "LKJBBQAYNVHSJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O5S2/c1-12(2)16(19)17-13-7-6-10-15(11-13)25(22,23)18-24(20,21)14-8-4-3-5-9-14/h3-11,18H,1H2,2H3,(H,17,19)", "smiles": "CC(=C)C(=O)Nc1cc(ccc1)S(=O)(=O)NS(=O)(=O)c1ccccc1"}, {"compound_id": 3225962, "pref_name": "CYTIDYLYL-(5'<U+2192>3')-GUANOSINE", "inchikey": "DQTQQHQGSZWEMR-UHFFFAOYSA-N", "inchi": "InChI=1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)16-11(30)10(29)7(38-16)4-36-40(34,35)39-13-6(3-28)37-17(12(13)31)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)", "smiles": "O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OC3C(O)C(OC3CO)N4C=NC=5C(=O)NC(=NC54)N)C(O)C2O"}, {"compound_id": 3192927, "pref_name": "3,7-DIAMINO-5-PHENYLPHENAZINIUM CHLORIDE", "inchikey": "SOUHUMACVWVDME-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14N4.ClH/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;/h1-11H,(H3,19,20);1H", "smiles": "[Cl-].N=1C=2C=CC(N)=CC2[N+](C=3C=CC=CC3)=C4C=C(N)C=CC14"}, {"compound_id": 3454562, "pref_name": "4-BUTYL-4-METHYLMORPHOLINIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "QPXBYZWFUJMMCX-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H20NO.C8H6Cl2O3/c1-3-4-5-10(2)6-8-11-9-7-10;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h3-9H2,1-2H3;1-3H,4H2,(H,11,12)/q+1;/p-1", "smiles": "CCCC[N+]1(C)CCOCC1.[O-]C(=O)COc2ccc(Cl)cc2Cl"}, {"compound_id": 3221715, "pref_name": "PROXIMPHAN", "inchikey": "LATYTXGNKNKTDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2/c1-8(2)12-14-10(13)11-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,11,13)", "smiles": "CC(C)=NOC(=O)Nc1ccccc1"}, {"compound_id": 3432669, "pref_name": "ETHYL 3-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)PROPANOATE", "inchikey": "PGSWAJPRAOTATG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20FN3O4S2/c1-5-25-14(23)6-7-27-16-20-11-9-12(10(19)8-13(11)28-16)22-17(24)26-15(21-22)18(2,3)4/h8-9H,5-7H2,1-4H3", "smiles": "CCOC(=O)CCSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1"}, {"compound_id": 3447012, "pref_name": "N-(4-PHENOXYPHENYL)NICOTINAMIDE", "inchikey": "FQQSOTAZLMYVKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O2/c21-18(14-5-4-12-19-13-14)20-15-8-10-17(11-9-15)22-16-6-2-1-3-7-16/h1-13H,(H,20,21)", "smiles": "O=C(Nc1ccc(Oc2ccccc2)cc1)c3cccnc3"}, {"compound_id": 3221495, "pref_name": "1-ETHYL-1-METHYLHEPTYL ACETATE", "inchikey": "HVPKIOUHNVOKDK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-5-7-8-9-10-12(4,6-2)14-11(3)13/h5-10H2,1-4H3", "smiles": "O=C(OC(C)(CC)CCCCCC)C"}, {"compound_id": 3449870, "pref_name": "4-(METHYLTHIO)-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "YXUPRFHQQYZYNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5Cl3N4S/c1-13-4-11-2(5(6,7)8)10-3(9)12-4/h1H3,(H2,9,10,11,12)", "smiles": "CSc1nc(N)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3236730, "pref_name": "N-HYDROXY-AMINOPHENYLNORHARMAN", "inchikey": "LECLBYWFRKFHIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O/c21-19-12-5-7-13(8-6-12)20-16-4-2-1-3-14(16)15-9-10-18-11-17(15)20/h1-11,19,21H", "smiles": "c1ccc2c(c1)c1ccncc1n2c1ccc(cc1)NO"}, {"compound_id": 3204462, "pref_name": "NITROFEN", "inchikey": "XITQUSLLOSKDTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H", "smiles": "c1(Oc2ccc([N+](=O)[O-])cc2)c(cc(Cl)cc1)Cl"}, {"compound_id": 3427577, "pref_name": "2-ISOPROPOXY-3-(4-((5-(4-ISOPROPYLPHENYL)-1,2,4-OXADIAZOL-3-YL)METHOXY)PHENYL)PROPANOIC ACID ", "inchikey": "JTOAFJBWGZQGSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O5/c1-15(2)18-7-9-19(10-8-18)23-25-22(26-31-23)14-29-20-11-5-17(6-12-20)13-21(24(27)28)30-16(3)4/h5-12,15-16,21H,13-14H2,1-4H3,(H,27,28)", "smiles": "CC(C)OC(Cc1ccc(OCc2noc(n2)c3ccc(cc3)C(C)C)cc1)C(=O)O"}, {"compound_id": 3252071, "pref_name": "ETHANOL, 2,2'-(1,2-ETHANEDIYLDIIMINO)BIS-", "inchikey": "GFIWSSUBVYLTRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2O2/c9-5-3-7-1-2-8-4-6-10/h7-10H,1-6H2", "smiles": "OCCNCCNCCO"}, {"compound_id": 3233099, "pref_name": "ACETIC ACID, CYANO-, 1,1-DIMETHYLETHYL ESTER", "inchikey": "BFNYNEMRWHFIMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3", "smiles": "CC(C)(C)OC(=O)CC#N"}, {"compound_id": 3210608, "pref_name": "METHYL 3,4-DIMETHYLBENZOATE", "inchikey": "PTSSKYUSCIALKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h4-6H,1-3H3", "smiles": "COC(=O)c1ccc(C)c(C)c1"}, {"compound_id": 3449350, "pref_name": "7-METHYL-2-(TRIFLUOROMETHYL)-4H-PYRAZOLO[1,5-C][1,3,5]THIADIAZIN-4-ONE", "inchikey": "CIFOVGFVJDDHGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F3N3OS/c1-3-2-4-11-5(7(8,9)10)15-6(14)13(4)12-3/h2H,1H3", "smiles": "Cc1cc2N=C(SC(=O)n2n1)C(F)(F)F"}, {"compound_id": 3257873, "pref_name": "CINEPAXADIL", "inchikey": "SYFDPNLESAYNCB-UHFFFAOYSA-N", "inchi": "InChI=1/C29H36N2O9/c1-19(32)22-6-7-23(29-27(22)38-13-14-39-29)40-18-21(33)17-30-9-11-31(12-10-30)26(34)8-5-20-15-24(35-2)28(37-4)25(16-20)36-3/h5-8,15-16,21,33H,9-14,17-18H2,1-4H3", "smiles": "O=C(C=CC1=CC(OC)=C(OC)C(OC)=C1)N2CCN(CC2)CC(O)COC3=CC=C(C(=O)C)C=4OCCOC34"}, {"compound_id": 3448991, "pref_name": "N-(4-CHLORO-2-FLUOROPHENYL)-3,4,5,6-TETRAHYDROISOPTHALIMIDE", "inchikey": "FUHAADANUQMVDM-LGMDPLHJSA-N", "inchi": "InChI=1S/C14H11ClFNO2/c15-8-5-6-12(11(16)7-8)17-13-9-3-1-2-4-10(9)14(18)19-13/h5-7H,1-4H2/b17-13-", "smiles": "Fc1cc(Cl)ccc1\\N=C\\2/OC(=O)C3=C2CCCC3"}, {"compound_id": 3199574, "pref_name": "2-(1-METHYLBUTYL)PHENOL", "inchikey": "ROMXEVFSCNLHAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-3-6-9(2)10-7-4-5-8-11(10)12/h4-5,7-9,12H,3,6H2,1-2H3", "smiles": "CCCC(C)c1ccccc1O"}, {"compound_id": 3207071, "pref_name": "(P-CHLOROBENZYL)[2-(DODECYLAMINO)-2-OXOETHYL]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "UZKCYOSMAZCOCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H39ClN2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-18-25-23(27)20-26(2,3)19-21-14-16-22(24)17-15-21;/h14-17H,4-13,18-20H2,1-3H3;1H", "smiles": "[Cl-].O=C(NCCCCCCCCCCCC)C[N+](C)(C)CC1=CC=C(Cl)C=C1"}, {"compound_id": 3253409, "pref_name": "HARMAN", "inchikey": "PSFDQSOCUJVVGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3", "smiles": "Cc1nccc2c1[nH]c1ccccc21"}, {"compound_id": 3202570, "pref_name": "SODIUM 2,5-DICHLORO-4-[4,5-DIHYDRO-4-[(4-HYDROXYPHENYL)AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "QIJXFVQAUMMZCP-UHFFFAOYSA-M", "inchi": "InChI=1/C16H12Cl2N4O5S.Na/c1-8-15(20-19-9-2-4-10(23)5-3-9)16(24)22(21-8)13-6-12(18)14(7-11(13)17)28(25,26)27;/h2-7,15,23H,1H3,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(O)C=C2)C3=CC(Cl)=C(C=C3Cl)S(=O)(=O)[O-]"}, {"compound_id": 3446439, "pref_name": "5-PHENYL-7-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-2-AMINE", "inchikey": "RAOZLQMOGTUFIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4/c20-17-10-9-15-16(14-7-3-1-4-8-14)13-18(22-19(15)21-17)23-11-5-2-6-12-23/h1,3-4,7-10,13H,2,5-6,11-12H2,(H2,20,21,22)", "smiles": "Nc1ccc2c(cc(nc2n1)N3CCCCC3)c4ccccc4"}, {"compound_id": 2125461, "pref_name": "TICLOPIDINE HYDROCHLORIDE", "inchikey": "MTKNGOHFNXIVOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8H,5,7,9-10H2;1H", "smiles": "Cl.Clc1ccccc1CN1CCc2sccc2C1"}, {"compound_id": 2125850, "pref_name": "ARZOXIFENE HYDROCHLORIDE", "inchikey": "NHSNLUIMAQQXGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29NO4S.ClH/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29;/h5-14,19,30H,2-4,15-18H2,1H3;1H", "smiles": "COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.Cl"}, {"compound_id": 3229044, "pref_name": "4-FLUORO-A-METHYL-A-(1-METHYLCYCLOPROPYL)BENZYL ALCOHOL", "inchikey": "FLIITYURLNJSDL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15FO/c1-11(7-8-11)12(2,14)9-3-5-10(13)6-4-9/h3-6,14H,7-8H2,1-2H3", "smiles": "FC1=CC=C(C=C1)C(O)(C)C2(C)CC2"}, {"compound_id": 3231963, "pref_name": "TERT-BUTYL (5S,6R,7R)-3-BROMOMETHYL-5,8-DIOXO-7-(2-PHENYLACETAMIDO)-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE", "inchikey": "FJJNRKHLRYUGJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23BrN2O5S/c1-20(2,3)28-19(26)16-13(10-21)11-29(27)18-15(17(25)23(16)18)22-14(24)9-12-7-5-4-6-8-12/h4-8,15,18H,9-11H2,1-3H3,(H,22,24)", "smiles": "CC(C)(C)OC(=O)C1=C(CBr)CS(=O)C2C(NC(=O)Cc3ccccc3)C(=O)N12"}, {"compound_id": 3431003, "pref_name": "EPILIMONOL", "inchikey": "ZFIURKZEANVFML-BVALIJOOSA-N", "inchi": "InChI=1S/C26H32O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-17,19-20,27H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19+,20+,23-,24-,25+,26+/m0/s1", "smiles": "CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]4CC[C@@]5(C)[C@H](OC(=O)[C@H]6O[C@@]56[C@]4(C)[C@@H](O)C[C@@H]13)c7cocc7"}, {"compound_id": 2124031, "pref_name": "FLURANDRENOLIDE", "inchikey": "POPFMWWJOGLOIF-XWCQMRHXSA-N", "inchi": "InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1"}, {"compound_id": 3456694, "pref_name": "(Z)-1,1,1-TRIFLUORODEC-3-EN-2-ONE", "inchikey": "GBZCFQFQXMJNSG-FPLPWBNLSA-N", "inchi": "InChI=1S/C10H15F3O/c1-2-3-4-5-6-7-8-9(14)10(11,12)13/h7-8H,2-6H2,1H3/b8-7-", "smiles": "CCCCCC\\C=C/C(=O)C(F)(F)F"}, {"compound_id": 3193574, "pref_name": "METHYLPREDNISOLONE HEMISUCCINATE [USP]", "inchikey": "IMBXEJJVJRTNOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)", "smiles": "CC1CC2C3CCC(O)(C(=O)COC(=O)CCC(O)=O)C3(C)CC(O)C2C2(C)C=CC(=O)C=C12"}, {"compound_id": 3437702, "pref_name": "4-AMINO-1-HEXADECYLPYRIDINIUM BROMIDE", "inchikey": "KGNJIPUPCMDWTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H38N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-21(22)17-20-23;/h16-17,19-20,22H,2-15,18H2,1H3;1H", "smiles": "[Br-].CCCCCCCCCCCCCCCC[n+]1ccc(N)cc1"}, {"compound_id": 3438032, "pref_name": "2-(3-METHYLBENZYLTHIO)-6-OXO-4-(2-(TRIFLUOROMETHYL)PHENYL)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "OGSZTMNMRYJZRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F3N3OS/c1-12-5-4-6-13(9-12)11-28-19-25-17(15(10-24)18(27)26-19)14-7-2-3-8-16(14)20(21,22)23/h2-9H,11H2,1H3,(H,25,26,27)", "smiles": "Cc1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3ccccc3C(F)(F)F)c1"}, {"compound_id": 3453573, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-3-ISOBUTYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "YWDHZTITOBBKJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28ClN3O/c1-13(2)11-16-17(21)18(24(6)23-16)19(25)22-12-14-7-9-15(10-8-14)20(3,4)5/h7-10,13H,11-12H2,1-6H3,(H,22,25)", "smiles": "CC(C)Cc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl"}, {"compound_id": 3251714, "pref_name": "BEHENYL BEHENATE", "inchikey": "NJIMZDGGLTUCPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3430515, "pref_name": "FUSTIN", "inchikey": "FNUPUYFWZXZMIE-LSDHHAIUSA-N", "inchi": "InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1", "smiles": "O[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c3ccc(O)c(O)c3"}, {"compound_id": 3444592, "pref_name": "3,4-DIMETHOXY-N-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)BENZAMIDE", "inchikey": "JWTDCZBCLNOFTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O4/c1-11-8-18(22)21-15-10-13(5-6-14(11)15)20-19(23)12-4-7-16(24-2)17(9-12)25-3/h4-10H,1-3H3,(H,20,23)(H,21,22)", "smiles": "COc1ccc(cc1OC)C(=O)Nc2ccc3C(=CC(=O)Nc3c2)C"}, {"compound_id": 3252132, "pref_name": "BIS(1-PHENYLETHYL)XYLENE", "inchikey": "KXNMMEVJUAYWHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26/c1-18-14-16-23(17-15-18)24(19(2)21-10-6-4-7-11-21)20(3)22-12-8-5-9-13-22/h4-17,19-20,24H,1-3H3", "smiles": "CC(C(C(C)c1ccccc1)c2ccc(C)cc2)c3ccccc3"}, {"compound_id": 3122994, "pref_name": "EMPRUMAPIMOD", "inchikey": "GHTYIKRPXXXLDM-SFHVURJKSA-N", "inchi": "InChI=1S/C24H29F2N5O3/c1-24(2,3)31-19-12-16(23(33)29-18(22(27)32)8-9-30(4)5)21(10-14(19)13-28-31)34-20-7-6-15(25)11-17(20)26/h6-7,10-13,18H,8-9H2,1-5H3,(H2,27,32)(H,29,33)/t18-/m0/s1", "smiles": "CN(C)CC[C@H](NC(=O)c1cc2c(cnn2C(C)(C)C)cc1Oc1ccc(F)cc1F)C(N)=O"}, {"compound_id": 3216822, "pref_name": "METHYL 4-DIMETHYLAMINOBENZOATE", "inchikey": "DBQGARDMYOMOOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-11(2)9-6-4-8(5-7-9)10(12)13-3/h4-7H,1-3H3", "smiles": "COC(=O)c1ccc(cc1)N(C)C"}, {"compound_id": 3429843, "pref_name": "(3,4-DIMETHYLPHENYL)(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "UHNSQVFXQDOVCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N2O/c1-14-6-7-16(12-15(14)2)19(26)25-10-8-24(9-11-25)18-5-3-4-17(13-18)20(21,22)23/h3-7,12-13H,8-11H2,1-2H3", "smiles": "Cc1ccc(cc1C)C(=O)N2CCN(CC2)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3203683, "pref_name": "METHYL 4-(((2,5-DICHLOROPHENYL)AMINO)CARBONYL)-2-NITROBENZOATE", "inchikey": "BVBSCSYCFCDVEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N2O5/c1-24-15(21)10-4-2-8(6-13(10)19(22)23)14(20)18-12-7-9(16)3-5-11(12)17/h2-7H,1H3,(H,18,20)", "smiles": "COC(=O)c1ccc(cc1[N+]([O-])=O)C(=O)Nc1cc(Cl)ccc1Cl"}, {"compound_id": 3231400, "pref_name": "QUINAZOLINE, 6-CHLORO-2-(CHLOROMETHYL)-4-PHENYL-, 3-OXIDE", "inchikey": "KFDNKXWSTFABQT-UHFFFAOYSA-N", "smiles": "[O-][N+]1=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N=C1CCl"}, {"compound_id": 3430395, "pref_name": "MACROLACTIN F", "inchikey": "KMKZBIGDFUKDCN-QLVJNLMHSA-N", "inchi": "InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,9-12,14,18,20-21,23,25,27H,3,7-8,13,15-17,19H2,1H3/b4-2+,10-6+,11-5-,14-9+,18-12-/t20-,21-,23+/m1/s1", "smiles": "C[C@@H]1CCC\\C=C\\CCC(=O)C[C@@H](O)C\\C=C/C=C/[C@@H](O)C\\C=C\\C=C/C(=O)O1"}, {"compound_id": 3443974, "pref_name": "CIS-{[(2R*,4R*)-2-BENZHYDRYL-L,3-DIOXOIAN-4-YL]METHYL}(DIMETHYL)SUIFONIUM PERCHLORATE", "inchikey": "QKVBVXCOSXKABM-POCMBTLOSA-M", "inchi": "InChI=1S/C19H23O2S.ClHO4/c1-22(2)14-17-13-20-19(21-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;2-1(3,4)5/h3-12,17-19H,13-14H2,1-2H3;(H,2,3,4,5)/q+1;/p-1/t17-,19-;/m1./s1", "smiles": "C[S+](C)C[C@H]1CO[C@H](O1)C(c2ccccc2)c3ccccc3.[O-]Cl(=O)(=O)=O"}, {"compound_id": 3261680, "pref_name": "A,A,A-TRIFLUORO-3-NITRO-4-(PHENYLTHIO)TOLUENE", "inchikey": "UBCNQWMQLBEUOC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8F3NO2S/c14-13(15,16)9-6-7-12(11(8-9)17(18)19)20-10-4-2-1-3-5-10/h1-8H", "smiles": "O=[N+]([O-])C1=CC(=CC=C1SC=2C=CC=CC2)C(F)(F)F"}, {"compound_id": 3450967, "pref_name": "(R)-METHYL-IMIDACLOPRID", "inchikey": "PCQCQCIFVHSSNM-SSDOTTSWSA-N", "inchi": "InChI=1S/C10H12ClN5O2/c1-7(8-2-3-9(11)13-6-8)15-5-4-12-10(15)14-16(17)18/h2-3,6-7H,4-5H2,1H3,(H,12,14)/t7-/m1/s1", "smiles": "C[C@@H](N1CCN/C/1=N\\[N+](=O)[O-])c2ccc(Cl)nc2"}, {"compound_id": 3212816, "pref_name": "HEXANOIC ACID, 6-[(1-OXOISONONYL)AMINO]-, COMPD. WITH2,2',2''-NITRILOTRIS[ETHANOL] (1:1)", "inchikey": "ATLSSDSVFICYNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H29NO3.C6H15NO3/c1-4-8-12(2)11-13(3)15(19)16-10-7-5-6-9-14(17)18;8-4-1-7(2-5-9)3-6-10/h12-13H,4-11H2,1-3H3,(H,16,19)(H,17,18);8-10H,1-6H2", "smiles": "OCCN(CCO)CCO.CCCC(C)CC(C)C(O)=NCCCCCC(O)=O"}, {"compound_id": 3440829, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-5-[3-METHYL-5-(4-TRIFLUOROMETHOXYPHENYL)THIOPHEN-2-YL]-1H-[1,2,4]TRIAZOLE", "inchikey": "HOMVNDRNAQBFJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14ClF4N3OS/c1-11-10-16(12-6-8-13(9-7-12)30-21(24,25)26)31-18(11)20-27-19(28-29(20)2)17-14(22)4-3-5-15(17)23/h3-10H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(OC(F)(F)F)cc4"}, {"compound_id": 3211583, "pref_name": "1,3,3-TRIMETHYL-2-[2-(1-METHYL-2-PHENYL-1H-INDOL-3-YL)VINYL]-3H-INDOLIUM CHLORIDE", "inchikey": "LORKUZBPMQEQET-UHFFFAOYSA-M", "inchi": "InChI=1/C28H27N2.ClH/c1-28(2)23-15-9-11-17-25(23)29(3)26(28)19-18-22-21-14-8-10-16-24(21)30(4)27(22)20-12-6-5-7-13-20;/h5-19H,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C2=C(C=CC3=[N+](C=4C=CC=CC4C3(C)C)C)C=5C=CC=CC5N2C"}, {"compound_id": 3427289, "pref_name": "T091317", "inchikey": "SGIWFELWJPNFDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2", "smiles": "OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3208071, "pref_name": "4-METHYL-1-(PROPAN-2-YL)CYCLOHEX-3-EN-1-OL", "inchikey": "WRYLYDPHFGVWKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3", "smiles": "CC(C)C1(O)CCC(=CC1)C"}, {"compound_id": 3259643, "pref_name": "3',5'-DICHLORO-2,2,2-TRIFLUOROACETOPHENONE", "inchikey": "DZDSQRPDUCSOQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3Cl2F3O/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3H", "smiles": "FC(F)(F)C(=O)c1cc(Cl)cc(Cl)c1"}, {"compound_id": 3234843, "pref_name": "BENZYLIDENE CAMPHOR SULFONIC ACID", "inchikey": "KKJKXQYVUVWWJP-RAXLEYEMSA-N", "inchi": "InChI=1S/C17H20O4S/c1-16(2)14-8-9-17(16,3)15(18)13(14)10-11-4-6-12(7-5-11)22(19,20)21/h4-7,10,14H,8-9H2,1-3H3,(H,19,20,21)/b13-10-", "smiles": "CC1(C)C2CCC1(C)C(=O)C2=Cc3ccc(cc3)[S](O)(=O)=O"}, {"compound_id": 3225710, "pref_name": "2-(TETRADECYLAMINO)ETHANOL", "inchikey": "ZUEIVCHBEQAIAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18/h17-18H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCNCCO"}, {"compound_id": 3237943, "pref_name": "S-(4,5-DIHYDRO-2-METHYL-3-FURYL) ETHANETHIOATE", "inchikey": "YDYAMYYOQBGPRX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3", "smiles": "O=C(SC1=C(OCC1)C)C"}, {"compound_id": 3217433, "pref_name": "1,3,8-TRICHLORO-6-ETHYL-DIBENZOFURAN", "inchikey": "LYNXFANHQJOIDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl3O/c1-2-7-3-8(15)4-10-13-11(17)5-9(16)6-12(13)18-14(7)10/h3-6H,2H2,1H3", "smiles": "CCc1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c21"}, {"compound_id": 3199534, "pref_name": "METHYL A,2,6-TRIMETHYL-4-MORPHOLINEPROPIONATE", "inchikey": "DAIWMSPNLHFQOF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21NO3/c1-8(11(13)14-4)5-12-6-9(2)15-10(3)7-12/h8-10H,5-7H2,1-4H3", "smiles": "O=C(OC)C(C)CN1CC(OC(C)C1)C"}, {"compound_id": 3437197, "pref_name": "N'-(4-CHLOROPHENYLSULFONYL)-2-{4-[2-(1H-INDOL-3-YL)ETHYL]-3-(4-CHLOROBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}ACETOHYDRAZIDE", "inchikey": "YFYCMAASPKEHPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24Cl2N6O4S/c28-20-7-5-18(6-8-20)15-25-32-35(17-26(36)31-33-40(38,39)22-11-9-21(29)10-12-22)27(37)34(25)14-13-19-16-30-24-4-2-1-3-23(19)24/h1-12,16,30,33H,13-15,17H2,(H,31,36)", "smiles": "Clc1ccc(CC2=NN(CC(=O)NNS(=O)(=O)c3ccc(Cl)cc3)C(=O)N2CCc4c[nH]c5ccccc45)cc1"}, {"compound_id": 3429454, "pref_name": "1-(4-METHOXYPHENYL)-3-(NAPHTHALENE-1-YL)PROP-2-EN-1-ONE ", "inchikey": "QUCMFZOJKRASJO-SDNWHVSQSA-N", "inchi": "InChI=1S/C20H16O2/c1-22-18-12-9-17(10-13-18)20(21)14-11-16-7-4-6-15-5-2-3-8-19(15)16/h2-14H,1H3/b14-11+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2cccc3ccccc23"}, {"compound_id": 3226704, "pref_name": "SUPININE", "inchikey": "DRVWTOSBCBKXOR-ZLDLUXBVSA-N", "inchi": "InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1", "smiles": "CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12"}, {"compound_id": 3238728, "pref_name": "2,6-DINONYL-P-CRESOL", "inchikey": "UXMKUNDWNZNECH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H44O/c1-4-6-8-10-12-14-16-18-23-20-22(3)21-24(25(23)26)19-17-15-13-11-9-7-5-2/h20-21,26H,4-19H2,1-3H3", "smiles": "CCCCCCCCCc1cc(C)cc(CCCCCCCCC)c1O"}, {"compound_id": 3247470, "pref_name": "TAZOFELONE", "inchikey": "ILMMRHUILQOQGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-8,14,20H,9-10H2,1-6H3,(H,19,21)", "smiles": "CC(C)(C)c1cc(CC2SCNC2=O)cc(c1O)C(C)(C)C"}, {"compound_id": 3254922, "pref_name": "FUSARENON-X", "inchikey": "XGCUCFKWVIWWNW-UWKSZNKUSA-N", "inchi": "InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17-/m1/s1", "smiles": "CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO"}, {"compound_id": 3227653, "pref_name": "2,3,4,5,6-PENTAFLUOROTOLUENE", "inchikey": "SXPRVMIZFRCAGC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3F5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3", "smiles": "FC=1C(F)=C(F)C(=C(F)C1F)C"}, {"compound_id": 3214519, "pref_name": "ETHYL [(1,1-DIMETHYLETHYL)SULPHINYL]ACETATE", "inchikey": "NKRYSBVVONAQKD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O3S/c1-5-11-7(9)6-12(10)8(2,3)4/h5-6H2,1-4H3", "smiles": "O=C(OCC)CS(=O)C(C)(C)C"}, {"compound_id": 3196976, "pref_name": "DIBASIC LEAD PHOSPHATE", "inchikey": "LYBHYDUBRUZGHA-UHFFFAOYSA-L", "inchi": "InChI=1S/H3O4P.Pb.2H/c1-5(2,3)4;;;/h(H3,1,2,3,4);;;/q;+2;;/p-2", "smiles": "[PbH2++].OP([O-])([O-])=O"}, {"compound_id": 3460598, "pref_name": "N-CYCLOHEXYL-4-(4-(3-(3-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYLTHIO)PICOLINAMIDE", "inchikey": "OERNJYLYTXQPRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25F3N4OS2/c27-26(28,29)17-5-4-8-20(15-17)33-25(35)32-19-9-11-21(12-10-19)36-22-13-14-30-23(16-22)24(34)31-18-6-2-1-3-7-18/h4-5,8-16,18H,1-3,6-7H2,(H,31,34)(H2,32,33,35)", "smiles": "FC(F)(F)c1cccc(NC(=S)Nc2ccc(Sc3ccnc(c3)C(=O)NC4CCCCC4)cc2)c1"}, {"compound_id": 3216622, "pref_name": "METHYL 4-(1-METHYLETHOXY)BENZOATE", "inchikey": "ROEMZKPINYTSKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-8(2)14-10-6-4-9(5-7-10)11(12)13-3/h4-8H,1-3H3", "smiles": "COC(=O)c1ccc(OC(C)C)cc1"}, {"compound_id": 3441806, "pref_name": "2-CHLORO-N-(4-CHLORO-2-(2-(4-FLUOROBENZYLIDENE)HYDRAZINECARBONYL)-6-METHYLPHENYL)NICOTINAMIDE", "inchikey": "ZXBLBMWSFGZZOI-RAWMCFOBSA-N", "inchi": "InChI=1S/C21H15Cl2FN4O2/c1-12-9-14(22)10-17(18(12)27-20(29)16-3-2-8-25-19(16)23)21(30)28-26-11-13-4-6-15(24)7-5-13/h2-11H,1H3,(H,27,29)(H,28,30)/b26-11-", "smiles": "Cc1cc(Cl)cc(C(=O)N\\N=C/c2ccc(F)cc2)c1NC(=O)c3cccnc3Cl"}, {"compound_id": 3239717, "pref_name": "TRIS(2,4-DI-TERT-BUTYLPHENYL) PHOSPHITE", "inchikey": "JKIJEFPNVSHHEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H63O3P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3", "smiles": "CC(C)(C)c1ccc(OP(Oc2ccc(cc2C(C)(C)C)C(C)(C)C)Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c(c1)C(C)(C)C"}, {"compound_id": 3222756, "pref_name": "2,4,8-TRICHLORODIBENZOFURAN", "inchikey": "WJURXKWTCOMRCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-1-2-11-8(3-6)9-4-7(14)5-10(15)12(9)16-11/h1-5H", "smiles": "Clc1cc2c(oc3c2cc(Cl)cc3Cl)cc1"}, {"compound_id": 3207072, "pref_name": "PYRIDINE-4-THIOL", "inchikey": "FHTDDANQIMVWKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)", "smiles": "SC=1C=CN=CC1"}, {"compound_id": 3199889, "pref_name": "3-(DIMETHYLAMINO)-N-((DIMETHYLAMINO)METHYL)PROPIONAMIDE", "inchikey": "OCKMRLVOECMKCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N3O/c1-10(2)6-5-8(12)9-7-11(3)4/h5-7H2,1-4H3,(H,9,12)", "smiles": "CN(C)CCC(=O)NCN(C)C"}, {"compound_id": 3450505, "pref_name": "2-((1R,2S,3S)-3-HYDROXY-2-(PENT-2-ENYL)CYCLOPENTYL)ACETIC ACID", "inchikey": "LYSGIJUGUGJIPS-UOMVISFLSA-N", "inchi": "InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11+/m1/s1", "smiles": "CC\\C=C/C[C@@H]1[C@@H](O)CC[C@@H]1CC(=O)O"}, {"compound_id": 3262201, "pref_name": "2-CHLOROPROPANOIC ACID", "inchikey": "GAWAYYRQGQZKCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)", "smiles": "CC(Cl)C(O)=O"}, {"compound_id": 3454690, "pref_name": "(E)-2-(2-((BIPHENYL-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "YUKKYHKXCBUQOB-YYDJUVGSSA-N", "inchi": "InChI=1S/C23H22N2O3/c1-24-23(26)22(25-27-2)20-14-7-6-12-18(20)16-28-21-15-9-8-13-19(21)17-10-4-3-5-11-17/h3-15H,16H2,1-2H3,(H,24,26)/b25-22+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccccc2c3ccccc3"}, {"compound_id": 3262248, "pref_name": "2-HYDROXYETHYL MYRISTATE", "inchikey": "ABFWOTZXBYVPIF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)19-15-14-17/h17H,2-15H2,1H3", "smiles": "O=C(OCCO)CCCCCCCCCCCCC"}, {"compound_id": 3441223, "pref_name": "5-(4-BROMOPHENYL)-6-THIOXO-6,7-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "FSFOPGJAFQHPSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7BrN4OS/c12-6-1-3-7(4-2-6)16-10(17)8-5-13-15-9(8)14-11(16)18/h1-5H,(H2,13,14,15,18)", "smiles": "Brc1ccc(cc1)N2C(=S)Nc3[nH]ncc3C2=O"}, {"compound_id": 3248430, "pref_name": "SODIUM METHYL SILICONATE", "inchikey": "LYBFGZZXTTYWGW-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5O3Si.Na/c1-5(2,3)4;/h2-3H,1H3;/q-1;+1", "smiles": "C[Si](O)(O)[O-].[Na+]"}, {"compound_id": 3240023, "pref_name": "C11 ALCOHOL, 6 EO, 3 PO", "inchikey": "CGBKBYIAKQDGMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O10/c1-5-6-7-8-9-10-11-12-13-15-39-27-30(2)41-29-32(4)42-28-31(3)40-26-25-38-24-23-37-22-21-36-20-19-35-18-17-34-16-14-33/h30-33H,5-29H2,1-4H3", "smiles": "CCCCCCCCCCCOCC(OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3435435, "pref_name": "N-(4-CHLORO-2-(2-(2-FLUOROBENZYL)HYDRAZINECARBONYL)PHENYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "LVAOEPLGAMNZCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClFN3O2/c1-20(2,3)11-18(26)24-17-9-8-14(21)10-15(17)19(27)25-23-12-13-6-4-5-7-16(13)22/h4-10,23H,11-12H2,1-3H3,(H,24,26)(H,25,27)", "smiles": "CC(C)(C)CC(=O)Nc1ccc(Cl)cc1C(=O)NNCc2ccccc2F"}, {"compound_id": 3459885, "pref_name": "4-(4-BROMOPHENYL)-5-(2-CHLOROPHENYL)-2-(PYRROLIDIN-1-YLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "PVQAXEYKNJVVJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18BrClN4S/c20-14-7-9-15(10-8-14)25-18(16-5-1-2-6-17(16)21)22-24(19(25)26)13-23-11-3-4-12-23/h1-2,5-10H,3-4,11-13H2", "smiles": "Clc1ccccc1C2=NN(CN3CCCC3)C(=S)N2c4ccc(Br)cc4"}, {"compound_id": 3454732, "pref_name": "2-(2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)-5,5-DIMETHYLTHIAZOL-4(5H)-ONE", "inchikey": "HOUXFEWYMDGDRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2S/c1-13(2)11(16)14-12(18-13)15-7-8-17-10-6-4-3-5-9(10)15/h3-6H,7-8H2,1-2H3", "smiles": "CC1(C)SC(=NC1=O)N2CCOc3ccccc23"}, {"compound_id": 3209472, "pref_name": "DIETHYL ISOPENTYLMALONATE", "inchikey": "MPJCIHOJXMCSIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3", "smiles": "CCOC(=O)C(CCC(C)C)C(=O)OCC"}, {"compound_id": 3229215, "pref_name": "ETHYL 3-ISOPROPOXY-2-BUTENOATE", "inchikey": "QWNZEPFCWKMYAS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O3/c1-5-11-9(10)6-8(4)12-7(2)3/h6-7H,5H2,1-4H3", "smiles": "O=C(OCC)C=C(OC(C)C)C"}, {"compound_id": 3236870, "pref_name": "NPEO6-SO4", "inchikey": "DCVXQTZKGDLQBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H48O10S/c1-2-3-4-5-6-7-8-9-26-10-12-27(13-11-26)36-24-22-34-20-18-32-16-14-31-15-17-33-19-21-35-23-25-37-38(28,29)30/h10-13H,2-9,14-25H2,1H3,(H,28,29,30)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCOc1ccc(cc1)CCCCCCCCC"}, {"compound_id": 3251223, "pref_name": "IPROZILAMINE", "inchikey": "UMMYPDFDLDVDCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22ClN5S/c1-9(2)15-13-16-11(14)10(20-4)12(17-13)19-7-5-18(3)6-8-19/h9H,5-8H2,1-4H3,(H,15,16,17)", "smiles": "CSc1c(Cl)nc(NC(C)C)nc1N2CCN(C)CC2"}, {"compound_id": 3214823, "pref_name": "(4S,5S)-2,2-DIMETHYL-4-PHENYL-1,3-DIOXAN-5-AMINE", "inchikey": "ILNGCJMEDIBPTL-QWRGUYRKSA-N", "inchi": "InChI=1/C12H17NO2/c1-12(2)14-8-10(13)11(15-12)9-6-4-3-5-7-9/h3-7,10-11H,8,13H2,1-2H3", "smiles": "O1CC(N)C(OC1(C)C)C=2C=CC=CC2"}, {"compound_id": 3235169, "pref_name": "AMMONIUM BROMIDE", "inchikey": "SWLVFNYSXGMGBS-UHFFFAOYSA-N", "inchi": "InChI=1/BrH.H3N/h1H;1H3", "smiles": "[NH4+].[Br-]"}, {"compound_id": 3198182, "pref_name": "LITHIUM IODIDE", "inchikey": "HSZCZNFXUDYRKD-UHFFFAOYSA-M", "inchi": "InChI=1/HI.Li/h1H;/q;+1/p-1", "smiles": "[Li+].[I-]"}, {"compound_id": 3459324, "pref_name": "4-CHLORO-N-METHYL-N-(2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-4-YL)ETHYL)BENZAMIDE DIHYDROBROMIDE", "inchikey": "KUCMNYUTGWEXDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27ClN4OS.2BrH/c1-3-9-24-11-13-25(14-12-24)20-22-18(15-27-20)8-10-23(2)19(26)16-4-6-17(21)7-5-16;;/h4-7,15H,3,8-14H2,1-2H3;2*1H", "smiles": "Br.Br.CCCN1CCN(CC1)c2nc(CCN(C)C(=O)c3ccc(Cl)cc3)cs2"}, {"compound_id": 3427623, "pref_name": "(S)-4-NITROBENZYL ALLYL(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)CARBAMATE ", "inchikey": "OILSIBXMXYJNPI-GDLZYMKVSA-N", "inchi": "InChI=1S/C33H40N4O6S/c1-3-21-36(33(38)43-26-27-14-16-31(17-15-27)37(39)40)30-19-23-35(24-20-30)22-18-29(28-10-6-4-7-11-28)25-34(2)44(41,42)32-12-8-5-9-13-32/h3-17,29-30H,1,18-26H2,2H3/t29-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC(CC1)N(CC=C)C(=O)OCc2ccc(cc2)[N+](=O)[O-])c3ccccc3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3214353, "pref_name": "3-METHYL-3-PHENYLGLUTARIC ACID", "inchikey": "LEHVKCUBJITYCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-12(7-10(13)14,8-11(15)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)", "smiles": "CC(CC(=O)O)(CC(=O)O)c1ccccc1"}, {"compound_id": 3215608, "pref_name": "8-QUINOLINOL, 2-METHYL-", "inchikey": "NBYLBWHHTUWMER-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3", "smiles": "Cc1ccc2cccc(O)c2n1"}, {"compound_id": 3211593, "pref_name": "ETHYL ORTHOFORMATE", "inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3", "smiles": "CCOC(OCC)OCC"}, {"compound_id": 3247169, "pref_name": "2-OCTYLDODECYL ISOOCTADECANOATE", "inchikey": "QNJOVLAFLJQFBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H76O2/c1-5-7-9-11-13-21-25-29-33-37(32-28-24-12-10-8-6-2)35-40-38(39)34-30-26-22-19-17-15-14-16-18-20-23-27-31-36(3)4/h36-37H,5-35H2,1-4H3", "smiles": "CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3237389, "pref_name": "4,4'-DICHLORO-2-AMINODIPHENYL ETHER", "inchikey": "WLJSUJOESWTGEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H,15H2", "smiles": "Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1"}, {"compound_id": 3448710, "pref_name": "1-TERT-BUTYL-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "HDEFXNYIQDDCSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3/c1-11(2,3)14-9-7-5-4-6-8(9)13-10(14)12/h4-7H,1-3H3,(H2,12,13)", "smiles": "CC(C)(C)n1c(N)nc2ccccc12"}, {"compound_id": 3197397, "pref_name": "(2Z,4E)-(\u00b1)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID", "inchikey": "MNYBEULOKRVZKY-FCMAKEQWSA-N", "inchi": "InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6-,14-12-", "smiles": "COC(C)(C)CCCC(C)C/C=CC(C)=C/C(O)=O;N.COC(C)(C)CCCC(C)CC=C/C(C)=CC(O)=O"}, {"compound_id": 3447746, "pref_name": "N,N-(ETHYL-1-NAPHTHYL)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "YGBWJYXYQNJHBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO2S/c1-2-20(19(23)16-11-10-14(21)12-18(16)22)17-9-5-7-13-6-3-4-8-15(13)17/h3-12,21-22H,2H2,1H3", "smiles": "CCN(C(=S)c1ccc(O)cc1O)c2cccc3ccccc23"}, {"compound_id": 3442848, "pref_name": "6-[N4-(4-ACETYLAMINO)BENZENE SULFONYL)PIPERAZINYL-N1-PROPYL]-7-METHYL-2,3,4,6-TETRAHYDRO-1H-1,4-DIAZEPINE-5-ONE", "inchikey": "HUQYFZMSSGMDNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N5O4S/c1-16-20(21(28)23-10-9-22-16)4-3-11-25-12-14-26(15-13-25)31(29,30)19-7-5-18(6-8-19)24-17(2)27/h5-8,20H,3-4,9-15H2,1-2H3,(H,23,28)(H,24,27)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CCCC3C(=NCCNC3=O)C)CC2"}, {"compound_id": 3438310, "pref_name": "4-(5-(4-HYDROXYPHENYL)-4H-[1,2,4]TRIAZOL-3-YLMETHOXY)-2H-CHROMEN-2-ONE", "inchikey": "ZFEZAOQQWPUSSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O4/c22-12-7-5-11(6-8-12)18-19-16(20-21-18)10-24-15-9-17(23)25-14-4-2-1-3-13(14)15/h1-9,22H,10H2,(H,19,20,21)", "smiles": "Oc1ccc(cc1)c2nnc(COC3=CC(=O)Oc4ccccc34)[nH]2"}, {"compound_id": 2127391, "pref_name": "MIZORIBINE", "inchikey": "HZQDCMWJEBCWBR-UUOKFMHZSA-N", "inchi": "InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1", "smiles": "NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O"}, {"compound_id": 3218108, "pref_name": "1-BENZYL-4-(M-TOLUIDINO)PIPERIDINE-4-CARBONITRILE", "inchikey": "VRQNYTJDMMMAQU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23N3/c1-17-6-5-9-19(14-17)22-20(16-21)10-12-23(13-11-20)15-18-7-3-2-4-8-18/h2-9,14,22H,10-13,15H2,1H3", "smiles": "N#CC1(NC2=CC=CC(=C2)C)CCN(CC=3C=CC=CC3)CC1"}, {"compound_id": 3228657, "pref_name": "BENZALDEHYDE, 3,4-DIETHOXY-", "inchikey": "SSTRYEXQYQGGAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCOc1ccc(C=O)cc1OCC"}, {"compound_id": 3455847, "pref_name": "N-(4-TERT-BUTYLBENZYL)-1-ETHYL-5-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "XCORSAUWPXZYAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O/c1-6-21-13(2)16(12-20-21)17(22)19-11-14-7-9-15(10-8-14)18(3,4)5/h7-10,12H,6,11H2,1-5H3,(H,19,22)", "smiles": "CCn1ncc(C(=O)NCc2ccc(cc2)C(C)(C)C)c1C"}, {"compound_id": 3435509, "pref_name": "N'-TERT-BUTYL-4-METHYL-N'-(4-METHYLBENZOYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "IEUYYOORRUVRCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O2S/c1-10-6-8-12(9-7-10)15(22)20(16(3,4)5)18-14(21)13-11(2)17-19-23-13/h6-9H,1-5H3,(H,18,21)", "smiles": "Cc1ccc(cc1)C(=O)N(NC(=O)c2snnc2C)C(C)(C)C"}, {"compound_id": 3434869, "pref_name": "ALLYL OCTADECANOATE", "inchikey": "HPCIWDZYMSZAEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h4H,2-3,5-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC=C"}, {"compound_id": 3430204, "pref_name": "2-(2-(2-CHLORO-4-METHYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "SKEKCHWHHSUYKF-FLFQWRMESA-N", "inchi": "InChI=1S/C21H22ClN3OS/c1-4-15-6-8-16(9-7-15)23-20(26)12-17-13-27-21(25(17)3)24-19-10-5-14(2)11-18(19)22/h5-11,13H,4,12H2,1-3H3,(H,23,26)/b24-21-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(C)cc3Cl)\\N2C)cc1"}, {"compound_id": 3221389, "pref_name": "ENNIATIN B", "inchikey": "MIZMDSVSLSIMSC-VYLWARHZSA-N", "inchi": "InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1", "smiles": "CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C"}, {"compound_id": 3219743, "pref_name": "7-METHYLBENZO[A]PYRENE", "inchikey": "PYVWGNPFWVQISD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14/c1-13-4-2-7-17-18-11-10-15-6-3-5-14-8-9-16(12-19(13)17)21(18)20(14)15/h2-12H,1H3", "smiles": "Cc1cccc2c1cc3ccc4cccc5ccc2c3c45"}, {"compound_id": 3445064, "pref_name": "DIISOBUTYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "PREDHHJIZZKHQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31ClN2O4S/c1-14(2)11-32-25(30)21-16(5)28-17(6)22(26(31)33-12-15(3)4)23(21)20-13-34-24(29-20)18-7-9-19(27)10-8-18/h7-10,13-15,23,28H,11-12H2,1-6H3", "smiles": "CC(C)COC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OCC(C)C)C"}, {"compound_id": 3202799, "pref_name": "N ALPHA-[(3R)-3-(1,3-BENZODIOXOL-5-YL)-3-{[(6-METHOXYNAPHTHALEN-2-YL)SULFONYL]AMINO}PROPANOYL]-4-{[(2R,6S)-2,6-DIMETHYLPIPERIDIN-1-YL]METHYL}-N-METHYL-N-PROPAN-2-YL-D-PHENYLALANINAMIDE", "inchikey": "QGWIQIAWOCJRPI-WSCVWKGISA-N", "inchi": "InChI=1S/C42H52N4O7S/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47)/t28-,29+,37-,38-/m1/s1", "smiles": "CC1CCCC(N1CC2=CC=C(C=C2)CC(C(=O)N(C)C(C)C)NC(=O)CC(C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C"}, {"compound_id": 3458424, "pref_name": "N,N'-(3,3'-(4-BENZYL-5-HYDROXY-2-OXO-6-PHENETHYLDIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)BIS(3,1-PHENYLENE))BIS(3-METHYL-2,3-DIHYDROTHIAZOLE-2-CARBOXAMIDE)", "inchikey": "GSBLYOIDLBBBHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H46N6O4S2/c1-46-21-23-54-41(46)39(51)44-34-17-9-15-32(25-34)28-48-36(20-19-30-11-5-3-6-12-30)38(50)37(27-31-13-7-4-8-14-31)49(43(48)53)29-33-16-10-18-35(26-33)45-40(52)42-47(2)22-24-55-42/h3-18,21-26,36-38,41-42,50H,19-20,27-29H2,1-2H3,(H,44,51)(H,45,52)", "smiles": "CN1C=CSC1C(=O)Nc2cccc(CN3C(CCc4ccccc4)C(O)C(Cc5ccccc5)N(Cc6cccc(NC(=O)C7SC=CN7C)c6)C3=O)c2"}, {"compound_id": 3439778, "pref_name": "N'-(1-(4-PHENYLPHENYL)ETHYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "KGJUQQFKPSSMBJ-CJLVFECKSA-N", "inchi": "InChI=1S/C21H22N4O2/c1-15-8-13-21(27)25(24-15)14-20(26)23-22-16(2)17-9-11-19(12-10-17)18-6-4-3-5-7-18/h3-7,9-12H,8,13-14H2,1-2H3,(H,23,26)/b22-16+", "smiles": "C\\C(=N/NC(=O)CN1N=C(C)CCC1=O)\\c2ccc(cc2)c3ccccc3"}, {"compound_id": 3217954, "pref_name": "2,3'-DIBROMOBIPHENYL", "inchikey": "QNZTUODKOQEMNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br2/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h1-8H", "smiles": "BrC1=CC=CC(=C1)C1=CC=CC=C1Br;Brc1cccc(c1)c2ccccc2Br"}, {"compound_id": 3432309, "pref_name": "(13AR,14R)-3,6,7-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-OL", "inchikey": "LAWAARLALKUFQQ-XXBNENTESA-N", "inchi": "InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-24-8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23+/m1/s1", "smiles": "COc1ccc2c3[C@@H](O)[C@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3218288, "pref_name": "BIS(BICYCLO[2.2.1]HEPT-5-EN-2-YLMETHYL) ADIPATE", "inchikey": "RJNJIAYRAOAFLX-UHFFFAOYSA-N", "inchi": "InChI=1/C22H30O4/c23-21(25-13-19-11-15-5-7-17(19)9-15)3-1-2-4-22(24)26-14-20-12-16-6-8-18(20)10-16/h5-8,15-20H,1-4,9-14H2", "smiles": "O=C(OCC1CC2C=CC1C2)CCCCC(=O)OCC3CC4C=CC3C4"}, {"compound_id": 3207844, "pref_name": "C9 SORBITAN MONOESTER", "inchikey": "VRZRXULAXVYIHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O6/c1-2-3-4-5-6-7-8-13(18)20-10-12(17)15-14(19)11(16)9-21-15/h11-12,14-17,19H,2-10H2,1H3", "smiles": "OC1C(C(COC(CCCCCCCC)=O)O)OCC1O"}, {"compound_id": 3439249, "pref_name": "[4,5-DIHYDRO-3-(NAPHTH-2-YL)-5-STYRYL-1H-PYRAZOL-1-YL]-ETHANONE", "inchikey": "ARBYPORJBCSKJE-JLHYYAGUSA-N", "inchi": "InChI=1S/C23H20N2O/c26-15-14-25-22(13-10-18-6-2-1-3-7-18)17-23(24-25)21-12-11-19-8-4-5-9-20(19)16-21/h1-13,15-16,22H,14,17H2/b13-10+", "smiles": "O=CCN1N=C(CC1\\C=C\\c2ccccc2)c3ccc4ccccc4c3"}, {"compound_id": 3436906, "pref_name": "2-(2-PHENYL-2-(2-PHENYLHYDRAZONO)ETHYL)-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "LEYTZERHHKPIOV-QNGOZBTKSA-N", "inchi": "InChI=1S/C17H15N5O2/c23-16-11-18-22(17(24)19-16)12-15(13-7-3-1-4-8-13)21-20-14-9-5-2-6-10-14/h1-11,20H,12H2,(H,19,23,24)/b21-15-", "smiles": "O=C1NC(=O)N(C\\C(=N\\Nc2ccccc2)\\c3ccccc3)N=C1"}, {"compound_id": 3434636, "pref_name": "((2R,3S,5R)-3-ACETOXY-5-(3-(4-METHOXYPHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-2-YL)METHYL ACETATE", "inchikey": "DEGTUIJOXMXYHT-GVDBMIGSSA-N", "inchi": "InChI=1S/C18H21N3O8Se/c1-11(22)27-9-16-15(28-12(2)23)8-17(29-16)21-10-19-18(20-21)30(24,25)14-6-4-13(26-3)5-7-14/h4-7,10,15-17H,8-9H2,1-3H3/t15-,16+,17+/m0/s1", "smiles": "COc1ccc(cc1)[Se](=O)(=O)c2ncn(n2)[C@H]3C[C@H](OC(=O)C)[C@@H](COC(=O)C)O3"}, {"compound_id": 3440015, "pref_name": "2-[4-(4-TERT-BUTYLBENZAMIDO)PHENYL]BENZOTHIAZOLE", "inchikey": "GJEYHPFYHFUESX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N2OS/c1-24(2,3)18-12-8-16(9-13-18)22(27)25-19-14-10-17(11-15-19)23-26-20-6-4-5-7-21(20)28-23/h4-15H,1-3H3,(H,25,27)", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)c3nc4ccccc4s3"}, {"compound_id": 3431362, "pref_name": "(E)-3-(4-CHLOROPHENYL)-N-(2-HYDROXYETHYL)ACRYLAMIDE", "inchikey": "RHBQLRHLQXLTSV-ZZXKWVIFSA-N", "inchi": "InChI=1S/C11H12ClNO2/c12-10-4-1-9(2-5-10)3-6-11(15)13-7-8-14/h1-6,14H,7-8H2,(H,13,15)/b6-3+", "smiles": "OCCNC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3209266, "pref_name": "ALACHLOR OA", "inchikey": "MHCYOELBTPOBIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)", "smiles": "CCc1cccc(CC)c1N(COC)C(=O)C(O)=O"}, {"compound_id": 3442695, "pref_name": "DI-O-(2-THIENOYL)CURCUMIN", "inchikey": "IFYHTMBEEIMCQI-MKICQXMISA-N", "inchi": "InChI=1S/C31H24O8S2/c1-36-26-17-20(9-13-24(26)38-30(34)28-5-3-15-40-28)7-11-22(32)19-23(33)12-8-21-10-14-25(27(18-21)37-2)39-31(35)29-6-4-16-41-29/h3-18H,19H2,1-2H3/b11-7+,12-8+", "smiles": "COc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)c3cccs3)c(OC)c2)ccc1OC(=O)c4cccs4"}, {"compound_id": 3229512, "pref_name": "7-OXABICYCLO[4.1.0]HEPTAN-2-ONE, 1-METHYL-4-(1-METHYLETHENYL)-", "inchikey": "YGMNGQDLUQECTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3", "smiles": "CC(=C)C1CC2OC2(C)C(=O)C1"}, {"compound_id": 3260509, "pref_name": "N-[3-(DIMETHYLAMINO)PROPYL]-3-[[3-(DIMETHYLAMINO)PROPYL]AMINO]-2-METHYLPROPIONAMIDE", "inchikey": "MGTPQUHIJZMPRF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H32N4O/c1-13(12-15-8-6-10-17(2)3)14(19)16-9-7-11-18(4)5/h13,15H,6-12H2,1-5H3,(H,16,19)", "smiles": "O=C(NCCCN(C)C)C(C)CNCCCN(C)C"}, {"compound_id": 3253855, "pref_name": "1-ETHYL-2-PYRROLIDINONE", "inchikey": "ZFPGARUNNKGOBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3", "smiles": "CCN1CCCC1=O"}, {"compound_id": 3446075, "pref_name": "1-CYCLOPROPYL-6-FLUORO-3-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)-7-(PIPERAZIN-1-YL)QUINOLIN-4(1H)-ONE", "inchikey": "JWHXGLZTHYVSPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22FN5O2/c25-19-12-17-20(13-21(19)29-10-8-26-9-11-29)30(16-6-7-16)14-18(22(17)31)24-28-27-23(32-24)15-4-2-1-3-5-15/h1-5,12-14,16,26H,6-11H2", "smiles": "Fc1cc2C(=O)C(=CN(C3CC3)c2cc1N4CCNCC4)c5oc(nn5)c6ccccc6"}, {"compound_id": 2127968, "pref_name": "QUARFLOXIN", "inchikey": "WOQIDNWTQOYDLF-CGAIIQECSA-N", "inchi": "InChI=1S/C35H33FN6O3/c1-40-13-4-7-24(40)8-10-39-35(44)26-20-42-29-15-21-5-2-3-6-22(21)16-30(29)45-34-31(42)25(33(26)43)17-27(36)32(34)41-14-9-23(19-41)28-18-37-11-12-38-28/h2-3,5-6,11-12,15-18,20,23-24H,4,7-10,13-14,19H2,1H3,(H,39,44)/t23?,24-/m0/s1", "smiles": "CN1CCC[C@H]1CCNC(=O)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2"}, {"compound_id": 3212635, "pref_name": "2-({4-[(7-CHLOROQUINOLIN-4-YL)AMINO]PENTYL}AMINO)ETHAN-1-OL", "inchikey": "XFICNUNWUREFDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN3O/c1-12(3-2-7-18-9-10-21)20-15-6-8-19-16-11-13(17)4-5-14(15)16/h4-6,8,11-12,18,21H,2-3,7,9-10H2,1H3,(H,19,20)", "smiles": "CC(CCCNCCO)Nc1ccnc2c1ccc(c2)Cl"}, {"compound_id": 3196406, "pref_name": "BIS-CAPRYLYLAMINOETHYL GLYCINE", "inchikey": "RTHZICFVEFQDCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H47N3O2/c1-3-5-7-9-11-13-15-23-17-19-25(21-22(26)27)20-18-24-16-14-12-10-8-6-4-2/h23-24H,3-21H2,1-2H3,(H,26,27)", "smiles": "CCCCCCCCNCCN(CCNCCCCCCCC)CC(=O)O"}, {"compound_id": 2126812, "pref_name": "GANAXOLONE", "inchikey": "PGTVWKLGGCQMBR-FLBATMFCSA-N", "inchi": "InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3429468, "pref_name": "(S)-2-(5-(3-(4-(5-(TRIFLUOROMETHYL)PYRIDIN-2-YL)PHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "FRMOQCTZEMXUFQ-IBGZPJMESA-N", "inchi": "InChI=1S/C26H24F3NO4/c27-26(28,29)20-6-11-24(30-16-20)17-4-7-21(8-5-17)33-12-1-13-34-22-9-10-23-18(14-22)2-3-19(23)15-25(31)32/h4-11,14,16,19H,1-3,12-13,15H2,(H,31,32)/t19-/m0/s1", "smiles": "OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4ccc(cn4)C(F)(F)F)ccc12"}, {"compound_id": 3253982, "pref_name": "CARBONOCHLORIDIC ACID, (4-NITROPHENYL)METHYL ESTER", "inchikey": "MHSGOABISYIYKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO4/c9-8(11)14-5-6-1-3-7(4-2-6)10(12)13/h1-4H,5H2", "smiles": "[O-][N+](=O)c1ccc(COC(=O)Cl)cc1"}, {"compound_id": 3452060, "pref_name": "2-AMINO-4-(4-BROMOPHENYL)-7-METHYL-5-OXO-4,5-DIHYDROPYRANO[4,3-B]PYRAN-3-CARBONITRILE", "inchikey": "UJUKDTPFNKNATE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrN2O3/c1-8-6-12-14(16(20)21-8)13(11(7-18)15(19)22-12)9-2-4-10(17)5-3-9/h2-6,13H,19H2,1H3", "smiles": "CC1=CC2=C(C(C(=C(N)O2)C#N)c3ccc(Br)cc3)C(=O)O1"}, {"compound_id": 3445656, "pref_name": "REL-BIS(P-CHLOROPHENYL)-3-AZABICYCLO[3.3.1]NONAN-9-ONE-4-AMINOBENZOYL HYDRAZONE", "inchikey": "QBXRMJNGTOCGLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26Cl2N4O/c28-19-10-4-16(5-11-19)24-22-2-1-3-23(25(31-24)17-6-12-20(29)13-7-17)26(22)32-33-27(34)18-8-14-21(30)15-9-18/h4-15,22-25,31H,1-3,30H2,(H,33,34)", "smiles": "Nc1ccc(cc1)C(=O)NN=C2C3CCCC2C(NC3c4ccc(Cl)cc4)c5ccc(Cl)cc5"}, {"compound_id": 3225507, "pref_name": "(CHLOROPROPYL)TRIMETHOXYSILANE", "inchikey": "HIYKRAYZGHOHIV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15ClO3Si/c1-5-6(7)11(8-2,9-3)10-4/h6H,5H2,1-4H3", "smiles": "ClC(CC)[Si](OC)(OC)OC"}, {"compound_id": 3247035, "pref_name": "3-(3-OXO-1H,3H-NAPHTHO[1,8-CD]PYRAN-1-YL)-1H-INDOLE-7-CARBOXYLIC ACID", "inchikey": "DSJFZDVMXDFITE-UHFFFAOYSA-N", "inchi": "InChI=1/C21H13NO4/c23-20(24)15-9-3-6-12-16(10-22-18(12)15)19-13-7-1-4-11-5-2-8-14(17(11)13)21(25)26-19/h1-10,19,22H,(H,23,24)", "smiles": "O=C(O)C1=CC=CC=2C(=CNC12)C3OC(=O)C=4C=CC=C5C=CC=C3C54"}, {"compound_id": 3225874, "pref_name": "2-PHENYLISOBUTYRIC ACID", "inchikey": "YYEROYLAYAVZNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)", "smiles": "CC(C)(C(O)=O)c1ccccc1"}, {"compound_id": 3226976, "pref_name": "FURIDARONE", "inchikey": "JCKOFFJWBOVAAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10I2O3/c1-6-3-9(7(2)18-6)12(16)8-4-10(14)13(17)11(15)5-8/h3-5,17H,1-2H3", "smiles": "Cc1cc(C(=O)c2cc(I)c(O)c(I)c2)c(C)o1"}, {"compound_id": 3256805, "pref_name": "N-ETHYL-N-(3-METHYLPHENYL)ETHANE-1,2-DIAMINE", "inchikey": "FTMVEUXYYDLYFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2/c1-3-13(8-7-12)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8,12H2,1-2H3", "smiles": "CCN(CCN)c1cc(C)ccc1"}, {"compound_id": 3237813, "pref_name": "8-ISO-15-KETO-PROSTAGLANDIN-F2\u0392", "inchikey": "LOLJEILMPWPILA-WZDCOHRSSA-N", "inchi": "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18+,19+/m0/s1", "smiles": "CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O"}, {"compound_id": 3208674, "pref_name": "2,3-DIMETHYLHEX-1-ENE", "inchikey": "LVLXQRZPKUFJJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16/c1-5-6-8(4)7(2)3/h8H,2,5-6H2,1,3-4H3", "smiles": "C=C(C)C(C)CCC"}, {"compound_id": 3226331, "pref_name": "2-HYDROXYBENZENEETHANOL", "inchikey": "ABFCOJLLBHXNOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2", "smiles": "OCCc1c(O)cccc1"}, {"compound_id": 3448540, "pref_name": "1-BUTYL-3,4-DIMETHYL-1H-PYRROLE-2,5-DIONE", "inchikey": "QWSRARTUANJAIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-4-5-6-11-9(12)7(2)8(3)10(11)13/h4-6H2,1-3H3", "smiles": "CCCCN1C(=O)C(=C(C)C1=O)C"}, {"compound_id": 3205413, "pref_name": "N-GLUCONYL ETHANOLAMINE", "inchikey": "DTMUKVUZNZJFNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO7/c10-2-1-9-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,10-15H,1-3H2,(H,9,16)", "smiles": "OCCNC(=O)C(O)C(O)C(O)C(O)CO;C(CO)NC(=O)C(C(C(C(CO)O)O)O)O"}, {"compound_id": 3244657, "pref_name": "METABOLITE CGA 50267 OF S-METOLACHLOR", "inchikey": "ACQCQKSFTBFYDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-4-10-7-5-6-8(2)11(10)13-9(3)12(14)15/h5-7,9,13H,4H2,1-3H3,(H,14,15)", "smiles": "CCc1cccc(C)c1NC(C)C(O)=O"}, {"compound_id": 3243662, "pref_name": "(Z)-N-(1-OXOOCTADEC-9-EN-1-YL)-L-METHIONINE", "inchikey": "ATFITIQQSWCPIQ-XPTLAUCJSA-N", "inchi": "InChI=1/C23H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h10-11,21H,3-9,12-20H2,1-2H3,(H,24,25)(H,26,27)", "smiles": "O=C(O)C(NC(=O)CCCCCCCC=CCCCCCCCC)CCSC"}, {"compound_id": 3251144, "pref_name": "6-HYDROXYFLAVANONE", "inchikey": "XYHWPQUEOOBIOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2", "smiles": "Oc1ccc2OC(CC(=O)c2c1)c3ccccc3"}, {"compound_id": 3241938, "pref_name": "METHYL-7H-BENZIMIDAZO[2,1-A]BENZ[DE]ISOQUINOLIN-7-ONE", "inchikey": "FXEGSPNZISUOST-UHFFFAOYSA-N", "inchi": "InChI=1/C19H12N2O/c1-11-9-10-12-5-4-6-13-17(12)16(11)18-20-14-7-2-3-8-15(14)21(18)19(13)22/h2-10H,1H3", "smiles": "O=C1C2=CC=CC3=CC=C(C(C4=NC=5C=CC=CC5N14)=C32)C"}, {"compound_id": 3214128, "pref_name": "OLEYL ACRYLATE", "inchikey": "ASAPXSLRMDUMFX-QXMHVHEDSA-N", "inchi": "InChI=1/C21H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2/h4,11-12H,2-3,5-10,13-20H2,1H3", "smiles": "O=C(OCCCCCCCCC=CCCCCCCCC)C=C"}, {"compound_id": 3442223, "pref_name": "(Z)-3',4'-DIMETHOXY-4,6-DIMETHYLAURONE", "inchikey": "CHQMJOIOGOEADK-YVLHZVERSA-N", "inchi": "InChI=1S/C19H18O4/c1-11-7-12(2)18-16(8-11)23-17(19(18)20)10-13-5-6-14(21-3)15(9-13)22-4/h5-10H,1-4H3/b17-10-", "smiles": "COc1ccc(\\C=C\\2/Oc3cc(C)cc(C)c3C2=O)cc1OC"}, {"compound_id": 3427158, "pref_name": "2-BUTYL-3-[2'-(1-METHYL-1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID ", "inchikey": "WFUYLNHWUYWMHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N6O2/c1-3-4-12-24-28-23-11-7-10-22(27(34)35)25(23)33(24)17-18-13-15-19(16-14-18)20-8-5-6-9-21(20)26-29-30-31-32(26)2/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,34,35)", "smiles": "CCCCc1nc2cccc(C(=O)O)c2n1Cc3ccc(cc3)c4ccccc4c5nnnn5C"}, {"compound_id": 3434644, "pref_name": "(13AR,14R)-14-(BUTYLAMINO)-3,6,7-TRIMETHOXY-12,13,13A,14-TETRAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-11(9H)-ONE", "inchikey": "AOQHSNORNSQRRV-AMGIVPHBSA-N", "inchi": "InChI=1S/C27H32N2O4/c1-5-6-11-28-27-22-9-10-25(30)29(22)15-21-20-14-24(33-4)23(32-3)13-19(20)18-12-16(31-2)7-8-17(18)26(21)27/h7-8,12-14,22,27-28H,5-6,9-11,15H2,1-4H3/t22-,27+/m1/s1", "smiles": "CCCCN[C@H]1[C@H]2CCC(=O)N2Cc3c1c4ccc(OC)cc4c5cc(OC)c(OC)cc35"}, {"compound_id": 3256465, "pref_name": "TRANS-HEX-2-ENYL ACETATE", "inchikey": "HRHOWZHRCRZVCU-AATRIKPKSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+", "smiles": "CCC/C=C/COC(C)=O"}, {"compound_id": 3224168, "pref_name": "1,1-DIETHOXYCYCLOPENTANE", "inchikey": "QJKUIUCQENFWSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-3-10-9(11-4-2)7-5-6-8-9/h3-8H2,1-2H3", "smiles": "CCOC1(CCCC1)OCC"}, {"compound_id": 3214036, "pref_name": "2-CHLORO-N-(2,4,6-TRIMETHYLPHENYL)ACETAMIDE", "inchikey": "YQYQXBOOGVRRKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO/c1-7-4-8(2)11(9(3)5-7)13-10(14)6-12/h4-5H,6H2,1-3H3,(H,13,14)", "smiles": "Cc1cc(C)c(NC(=O)CCl)c(C)c1"}, {"compound_id": 2126332, "pref_name": "CP-461", "inchikey": "KGXPDNOBLLACKL-BWLGBDCWSA-N", "inchi": "InChI=1S/C25H21FN2O.ClH/c1-17-22(13-18-9-11-27-12-10-18)21-8-7-20(26)14-24(21)23(17)15-25(29)28-16-19-5-3-2-4-6-19;/h2-14H,15-16H2,1H3,(H,28,29);1H/b22-13-;", "smiles": "CC1=C(CC(=O)NCc2ccccc2)c2cc(F)ccc2/C1=C\\c1ccncc1.Cl"}, {"compound_id": 3240201, "pref_name": "CHLOROPREDNISONE", "inchikey": "NPSLCOWKFFNQKK-ZPSUVKRCSA-N", "inchi": "InChI=1/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,23,27H,4,6,8-10H2,1-2H3", "smiles": "O=C1C=CC2(C(=C1)C(Cl)CC3C2C(=O)CC4(C)C3CCC4(O)C(=O)CO)C"}, {"compound_id": 3436825, "pref_name": "7-(BENZYLOXY)-5,8-DIHYDROXY-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "OQHAZMRRNANBMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16O5/c23-16-11-18(15-9-5-2-6-10-15)27-22-20(16)17(24)12-19(21(22)25)26-13-14-7-3-1-4-8-14/h1-12,24-25H,13H2", "smiles": "Oc1cc(OCc2ccccc2)c(O)c3OC(=CC(=O)c13)c4ccccc4"}, {"compound_id": 3458065, "pref_name": "1-METHYL-4-{[2'-(5-METHYL-1,3,4-OXADIAZOL-2-YL)BIPHENYL-4-YL]METHYL}PIPERAZINE", "inchikey": "SSTAOKBHFFMPMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O/c1-16-22-23-21(26-16)20-6-4-3-5-19(20)18-9-7-17(8-10-18)15-25-13-11-24(2)12-14-25/h3-10H,11-15H2,1-2H3", "smiles": "CN1CCN(Cc2ccc(cc2)c3ccccc3c4oc(C)nn4)CC1"}, {"compound_id": 3240849, "pref_name": "2-[[2-[4-[2-HYDROXY-3-(PROPAN-2-YLAMINO)PROPOXY]PHENYL]ACETYL]AMINO]ACETIC ACID  (ATENOLOL MET 14 - 324)", "inchikey": "PAJQJCXNWZWYCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O5/c1-11(2)17-8-13(19)10-23-14-5-3-12(4-6-14)7-15(20)18-9-16(21)22/h3-6,11,13,17,19H,7-10H2,1-2H3,(H,18,20)(H,21,22)", "smiles": "O(c1ccc(CC(NCC(O)=O)=O)cc1)CC(CNC(C)C)O"}, {"compound_id": 3200314, "pref_name": "TUNICAMYCIN", "inchikey": "YJQCOFNZVFGCAF-WPTOCQRYSA-N", "inchi": "InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/b13-11+/t20-,21-,22+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+/m1/s1", "smiles": "CC(C)CCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)n4ccc(=O)[nH]c4=O)O)O)O)O)O"}, {"compound_id": 3450634, "pref_name": "(-)-(1S,3R,4S)-1-HYDROXYMENTHOL", "inchikey": "IIZCEIWXLSJQFP-AEJSXWLSSA-N", "inchi": "InChI=1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3/t8-,9+,10-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@](C)(O)C[C@H]1O"}, {"compound_id": 3198414, "pref_name": "1,5,5-TRIMETHYLCYCLOHEXENE", "inchikey": "CHOOCIQDWNAXQQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16/c1-8-5-4-6-9(2,3)7-8/h5H,4,6-7H2,1-3H3", "smiles": "C1=C(C)CC(C)(C)CC1"}, {"compound_id": 3194435, "pref_name": "1,2-DIBROMO-4-FLUOROBENZENE", "inchikey": "RNTGKISRXVFIIP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3Br2F/c7-5-2-1-4(9)3-6(5)8/h1-3H", "smiles": "FC1=CC=C(Br)C(Br)=C1"}, {"compound_id": 3230396, "pref_name": "N-(2-HYDROXY-1,1-DIMETHYLETHYL)-2-(ISOPROPYL)-5-METHYLCYCLOHEXANECARBOXAMIDE", "inchikey": "OCFYBPMZUITROQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H29NO2/c1-10(2)12-7-6-11(3)8-13(12)14(18)16-15(4,5)9-17/h10-13,17H,6-9H2,1-5H3,(H,16,18)", "smiles": "O=C(NC(C)(C)CO)C1CC(C)CCC1C(C)C"}, {"compound_id": 3257314, "pref_name": "2-(4-METHOXYPHENYL)-4-METHYL-1,3-DIOXOLANE", "inchikey": "DTACWEXJFYOAKS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O3/c1-8-7-13-11(14-8)9-3-5-10(12-2)6-4-9/h3-6,8,11H,7H2,1-2H3", "smiles": "O(C1=CC=C(C=C1)C2OCC(O2)C)C"}, {"compound_id": 3426696, "pref_name": "1-HEPTANOL", "inchikey": "BBMCTIGTTCKYKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3", "smiles": "CCCCCCCO"}, {"compound_id": 3238742, "pref_name": "4-(1,1,1,2,3,3,3-HEPTAFLUOROPROPAN-2-YL)-2-METHYLANILINE", "inchikey": "QVAUOEHPYOFAQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8F7N/c1-5-4-6(2-3-7(5)18)8(11,9(12,13)14)10(15,16)17/h2-4H,18H2,1H3", "smiles": "FC(C(F)(F)F)(C(F)(F)F)C1=CC(=C(N)C=C1)C"}, {"compound_id": 3446724, "pref_name": "(1S,1'S,2S,2'S)-2,2'-(4,4'-((1R,3AS,4R,6AS)-HEXAHYDROFURO[3,4-C]FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE))BIS(OXY)BIS(1-(4-HYDROXY-3-METHOXYPHENYL)PROPANE-1,3-DIOL)", "inchikey": "LSWNERGQFCAXLI-RJFHMDDPSA-N", "inchi": "InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3/t25-,26-,35+,36+,37+,38+,39+,40+/m1/s1", "smiles": "COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc2c(OC)cc(cc2OC)[C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c5cc(OC)c(O[C@@H](CO)[C@@H](O)c6ccc(O)c(OC)c6)c(OC)c5"}, {"compound_id": 3460608, "pref_name": "4-(4-(3-(4-CHLOROPHENYL)THIOUREIDO)PHENYLTHIO)-N-CYCLOHEXYLPICOLINAMIDE", "inchikey": "AAEFEMDOLNZPHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25ClN4OS2/c26-17-6-8-19(9-7-17)29-25(32)30-20-10-12-21(13-11-20)33-22-14-15-27-23(16-22)24(31)28-18-4-2-1-3-5-18/h6-16,18H,1-5H2,(H,28,31)(H2,29,30,32)", "smiles": "Clc1ccc(NC(=S)Nc2ccc(Sc3ccnc(c3)C(=O)NC4CCCCC4)cc2)cc1"}, {"compound_id": 3245497, "pref_name": "2-(2-BUTOXYETHOXY)ETHYL PALMITATE", "inchikey": "TXEMJSOGSIWQCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24(25)28-23-22-27-21-20-26-19-6-4-2/h3-23H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCOCCOCCCC"}, {"compound_id": 3253069, "pref_name": "O-[(TRIMETHYLSILYL)OXY]BENZALDEHYDE", "inchikey": "GMQJTDJLZSIFQG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2Si/c1-13(2,3)12-10-7-5-4-6-9(10)8-11/h4-8H,1-3H3", "smiles": "O=CC=1C=CC=CC1O[Si](C)(C)C"}, {"compound_id": 3201413, "pref_name": "EPIPACHYSAMINE B", "inchikey": "LMILOBNADVQQTH-QECVUFATSA-N", "inchi": "InChI=1S/C29H45N3O/c1-19(32(4)5)24-10-11-25-23-9-8-21-17-22(31-27(33)20-7-6-16-30-18-20)12-14-28(21,2)26(23)13-15-29(24,25)3/h6-7,16,18-19,21-26H,8-15,17H2,1-5H3,(H,31,33)/t19-,21-,22-,23-,24+,25-,26-,28-,29+/m0/s1", "smiles": "C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)C5=CN=CC=C5)C)C)N(C)C"}, {"compound_id": 3206436, "pref_name": "CALCIUM DIHYDROGEN PYROPHOSPHATE", "inchikey": "VEJCUEBBRSCJRP-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.H4O7P2/c;1-8(2,3)7-9(4,5)6/h;(H2,1,2,3)(H2,4,5,6)/q+2;/p-2", "smiles": "[Ca++].OP([O-])(=O)OP(O)([O-])=O"}, {"compound_id": 3455866, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((6-(METHYLAMINO)-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "YRMRQEKBNLRBQZ-MFKUBSTISA-N", "inchi": "InChI=1S/C18H19F3N4O3/c1-22-16-13(18(19,20)21)8-9-14(24-16)28-10-11-6-4-5-7-12(11)15(25-27-3)17(26)23-2/h4-9H,10H2,1-3H3,(H,22,24)(H,23,26)/b25-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(c(NC)n2)C(F)(F)F"}, {"compound_id": 3250888, "pref_name": "ETHYL 1-BENZYLPIPERIDINE-4-CARBOXYLATE", "inchikey": "ASQCOPJFYLJCGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO2/c1-2-18-15(17)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3", "smiles": "CCOC(=O)C1CCN(Cc2ccccc2)CC1"}, {"compound_id": 3255992, "pref_name": "4-CHLORO-2,6-XYLENOL", "inchikey": "VWYKSJIPZHRLNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3", "smiles": "Cc1cc(Cl)cc(C)c1O"}, {"compound_id": 3459497, "pref_name": "6,6'-(6-AMINO-1,3,5-TRIAZINE-2,4-DIYL)BIS(AZANEDIYL)BIS(4-AMINO-1-ETHYL-2-METHYLQUINOLINIUM)", "inchikey": "BIBLDSDSEYODSI-UHFFFAOYSA-P", "inchi": "InChI=1S/C27H30N10/c1-5-36-15(3)11-21(28)19-13-17(7-9-23(19)36)31-26-33-25(30)34-27(35-26)32-18-8-10-24-20(14-18)22(29)12-16(4)37(24)6-2/h7-14,28-29H,5-6H2,1-4H3,(H4,30,31,32,33,34,35)/p+2", "smiles": "CC[n+]1c(C)cc(N)c2cc(Nc3nc(N)nc(Nc4ccc5c(c4)c(N)cc(C)[n+]5CC)n3)ccc12"}, {"compound_id": 3450556, "pref_name": "METHYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-3-PHENYLPROPANOATE", "inchikey": "SZXAWFFCJWKJCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O5S/c1-4-20(5-2)17(23)21-12-18-16(19-21)27(24,25)14(15(22)26-3)11-13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(Cc2ccccc2)C(=O)OC"}, {"compound_id": 3442932, "pref_name": "4-(1H-BENZO[G]PYRAZOLO[3,4-B]QUINOLINE-3-YLAZO)-2-(2,5-DICHLORO-PHENYL)-5-METHYL-2,4-DIHYDRO PYRAZOL-3-ONE", "inchikey": "HVDYLXKXAAZPSH-SJCQXOIGSA-N", "inchi": "InChI=1S/C24H15Cl2N7O/c1-12-21(24(34)33(32-12)20-11-16(25)6-7-18(20)26)28-30-23-17-9-15-8-13-4-2-3-5-14(13)10-19(15)27-22(17)29-31-23/h2-11,21H,1H3,(H,27,29,31)/b30-28+", "smiles": "CC1=NN(C(=O)C1N=Nc2n[nH]c3nc4cc5ccccc5cc4cc23)c6cc(Cl)ccc6Cl"}, {"compound_id": 3243216, "pref_name": "(10E)-9-HYDROXY-13-OXO-10-OCTADECENOIC ACID", "inchikey": "HOWCTVFHRUJMDQ-GXDHUFHOSA-N", "inchi": "InChI=1S/C18H32O4/c1-2-3-7-11-16(19)13-10-14-17(20)12-8-5-4-6-9-15-18(21)22/h10,14,17,20H,2-9,11-13,15H2,1H3,(H,21,22)/b14-10+", "smiles": "O=C(CCCCC)C/C=C/C(O)CCCCCCCC(=O)O"}, {"compound_id": 3223755, "pref_name": "TRIACONTANE, 11,20-DIDECYL-", "inchikey": "HQHVJHJHPQGYKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H102/c1-5-9-13-17-21-25-31-37-43-49(44-38-32-26-22-18-14-10-6-2)47-41-35-29-30-36-42-48-50(45-39-33-27-23-19-15-11-7-3)46-40-34-28-24-20-16-12-8-4/h49-50H,5-48H2,1-4H3", "smiles": "CCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3255823, "pref_name": "2-(2,2-DIMETHYLBUTYL)-2,3-DIMETHYLOXIRANE", "inchikey": "NAXYTJIPVBENDF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-6-9(3,4)7-10(5)8(2)11-10/h8H,6-7H2,1-5H3", "smiles": "O1C(C)C1(C)CC(C)(C)CC"}, {"compound_id": 2126342, "pref_name": "CRENOLANIB", "inchikey": "DYNHJHQFHQTFTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3", "smiles": "CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1"}, {"compound_id": 3221764, "pref_name": "SODIUM 4-CHLORO-3-[[1-(4-CHLOROPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE", "inchikey": "PKDOCRWEPWVNMS-UHFFFAOYSA-M", "inchi": "InChI=1/C16H12Cl2N4O4S.Na/c1-9-15(16(23)22(21-9)11-4-2-10(17)3-5-11)20-19-14-8-12(27(24,25)26)6-7-13(14)18;/h2-8,15H,1H3,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2Cl)S(=O)(=O)[O-])C3=CC=C(Cl)C=C3"}, {"compound_id": 3198733, "pref_name": "2-BUTENOIC ACID, 4-BROMO-, METHYL ESTER", "inchikey": "RWIKCBHOVNDESJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+", "smiles": "COC(=O)/C=C/CBr"}, {"compound_id": 3441228, "pref_name": "5-ETHYL-6-THIOXO-6,7-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "IDHYIBPPFQZSDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4OS/c1-2-11-6(12)4-3-8-10-5(4)9-7(11)13/h3H,2H2,1H3,(H2,8,9,10,13)", "smiles": "CCN1C(=S)Nc2[nH]ncc2C1=O"}, {"compound_id": 3246123, "pref_name": "AMMONIUM DICHROMATE", "inchikey": "JOSWYUNQBRPBDN-UHFFFAOYSA-P", "inchi": "InChI=1S/2Cr.2H3N.7O/h;;2*1H3;;;;;;;/q;;;;;;;;;2*-1/p+2", "smiles": "[NH4+].[NH4+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O"}, {"compound_id": 3230562, "pref_name": "3,4,4',5-TETRACHLOROBIPHENYL (PCB 81)", "inchikey": "BHWVLZJTVIYLIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H", "smiles": "c1cc(ccc1c2cc(c(c(c2)Cl)Cl)Cl)Cl"}, {"compound_id": 3198580, "pref_name": "[MDHA-GSH7]MC-RR", "inchikey": "OWQLCSFYIFFJLC-YBCHMKSDSA-N", "inchi": "InChI=1S/C59H92N16O18S/c1-30(25-31(2)43(93-7)26-35-13-9-8-10-14-35)17-19-37-32(3)48(80)73-40(56(89)90)20-22-45(77)75(6)42(29-94-28-41(51(83)67-27-46(78)79)69-44(76)21-18-36(60)55(87)88)54(86)68-34(5)50(82)72-39(16-12-24-66-59(63)64)53(85)74-47(57(91)92)33(4)49(81)71-38(52(84)70-37)15-11-23-65-58(61)62/h8-10,13-14,17,19,25,31-34,36-43,47H,11-12,15-16,18,20-24,26-29,60H2,1-7H3,(H,67,83)(H,68,86)(H,69,76)(H,70,84)(H,71,81)(H,72,82)(H,73,80)(H,74,85)(H,78,79)(H,87,88)(H,89,90)(H,91,92)(H4,61,62,65)(H4,63,64,66)/b19-17+,30-25+/t31-,32-,33-,34+,36-,37-,38-,39-,40+,41-,42?,43-,47+/m0/s1", "smiles": "O=C(N(C1([H])CSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@H](N)C(O)=O)=O)C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](NC([C@@H](C)NC1=O)=O)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3449976, "pref_name": "(E)-1-[ALPHA-(TERT-BUTYL)-4-CHLOROCINNAMOYL]IMIDAZOLE", "inchikey": "DHCKGGFLMNQVCH-UVTDQMKNSA-N", "inchi": "InChI=1S/C16H17ClN2O/c1-16(2,3)14(15(20)19-9-8-18-11-19)10-12-4-6-13(17)7-5-12/h4-11H,1-3H3/b14-10-", "smiles": "CC(C)(C)\\C(=C/c1ccc(Cl)cc1)\\C(=O)n2ccnc2"}, {"compound_id": 3460176, "pref_name": "(2Z,4Z)-N-(4-CHLOROPHENYL)-8-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "ZKHICRAVOODWCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN4S/c1-11-2-7-16-12(8-11)9-13-10-20-23-18(24-17(13)22-16)21-15-5-3-14(19)4-6-15/h2-10H,1H3,(H,21,23)", "smiles": "Cc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4ccc(Cl)cc4"}, {"compound_id": 3261941, "pref_name": "PELITINIB | EKB-568", "inchikey": "WVUNYSQLFKLYNI-AATRIKPKSA-N", "inchi": "InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C"}, {"compound_id": 3208920, "pref_name": "7-METHOXYFLAVONE", "inchikey": "QKNDCRMJDZLFEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-10H,1H3", "smiles": "COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3"}, {"compound_id": 3456791, "pref_name": "5-(2,3-DIFLUORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "OAEXARDAFYRQTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10F2NO2PS/c1-13-15(16)12-5-8(14-15)6-3-2-4-7(10)9(6)11/h2-4,8H,5H2,1H3,(H,12,16)", "smiles": "COP1(=S)NCC(O1)c2cccc(F)c2F"}, {"compound_id": 3253498, "pref_name": "N2-(TERT-BUTOXYCARBONYL)-N6-FORMYL-L-LYSINE", "inchikey": "QYCPNUMTVZBTMM-VIFPVBQESA-N", "inchi": "InChI=1/C12H22N2O5/c1-12(2,3)19-11(18)14-9(10(16)17)6-4-5-7-13-8-15/h8-9H,4-7H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)", "smiles": "O=CNCCCCC(NC(=O)OC(C)(C)C)C(=O)O"}, {"compound_id": 3223698, "pref_name": "9-AMINO-8-METHYLPHENAZIN-2-OL", "inchikey": "LPJYJEOWTXQTAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11N3O/c1-7-2-4-10-13(12(7)14)16-11-6-8(17)3-5-9(11)15-10/h2-6,17H,14H2,1H3", "smiles": "OC1=CC=C2N=C3C=CC(=C(N)C3=NC2=C1)C"}, {"compound_id": 3247071, "pref_name": "ACETIC ACID, (TRIPHENYLPHOSPHORANYLIDENE)-, ETHYL ESTER", "inchikey": "IIHPVYJPDKJYOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3", "smiles": "CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3226424, "pref_name": "DIISOPROPYLCYANAMIDE", "inchikey": "DGCUISYKMONQDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2/c1-6(2)9(5-8)7(3)4/h6-7H,1-4H3", "smiles": "CC(C)N(C#N)C(C)C"}, {"compound_id": 3446688, "pref_name": "TUTIN", "inchikey": "CCAZWUJBLXKBAY-JVCZQLQGSA-N", "inchi": "InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7-,8-,9-,10-,11+,13+,14-,15-/m1/s1", "smiles": "CC(=C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@@]3(O)[C@H]4O[C@H]4[C@]5(CO5)[C@]3(C)[C@@H]2O"}, {"compound_id": 3259765, "pref_name": "SPIRO[1,3-BENZODIOXOLE-2,1'-CYCLOHEXANE]", "inchikey": 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{"compound_id": 3212794, "pref_name": "N-(2-AMINOETHYL)ETHYLENEDIAMINE, MONO[2-HYDROXY-3-(OCTYLOXY)PROPYL] DERIVATIVE", "inchikey": "AAXAYVRBVIEQNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H35N3O2/c1-2-3-4-5-6-7-10-20-13-15(19)11-14(12-17)18-9-8-16/h14-15,18-19H,2-13,16-17H2,1H3", "smiles": "CCCCCCCCOCC(O)CC(CN)NCCN"}, {"compound_id": 3196270, "pref_name": "BUTENE", "inchikey": "VXNZUUAINFGPBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3", "smiles": "CCC=C"}, {"compound_id": 3217292, "pref_name": "5-(1,1'-BIPHENYL)-4-YL-2-PHENYLOXAZOLE", "inchikey": "GCQCIPNRUROCBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO/c1-3-7-16(8-4-1)17-11-13-18(14-12-17)20-15-22-21(23-20)19-9-5-2-6-10-19/h1-15H", "smiles": "o1c(cnc1c1ccccc1)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3230567, "pref_name": "METHYL PROPYL DISULFIDE", "inchikey": "PUCHCUYBORIUSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3", "smiles": "CCCSSC"}, {"compound_id": 3202809, "pref_name": "PENTYL 3,4,5-TRIS(((6-DIAZO-5,6-DIHYDRO-5-OXO-1-NAPHTHYL)SULPHONYL)OXY)BENZOATE", "inchikey": "NSQSUVGLFLIZAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H28N6O14S3/c1-2-3-4-20-59-42(52)23-21-33(60-63(53,54)35-11-5-8-27-24(35)14-17-30(46-43)38(27)49)41(62-65(57,58)37-13-7-10-29-26(37)16-19-32(48-45)40(29)51)34(22-23)61-64(55,56)36-12-6-9-28-25(36)15-18-31(47-44)39(28)50/h5-19,21-22H,2-4,20H2,1H3", "smiles": "CCCCCOC(=O)c1cc(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)c(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)c(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)c1"}, {"compound_id": 3232362, "pref_name": "1-[DIFLUORO(PENTAFLUOROETHOXY)METHOXY]-1,2,2-TRIFLUOROETHENE", "inchikey": "RPVHAQMBUQOLBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F10O2/c6-1(7)2(8)16-5(14,15)17-4(12,13)3(9,10)11", "smiles": "FC(F)=C(F)OC(F)(F)OC(F)(F)C(F)(F)F"}, {"compound_id": 3460002, "pref_name": "(2Z,4Z)-9-CHLORO-N-(3-CHLOROPHENYL)-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "NYIGDQWXZWKHJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2N4S/c1-10-15(20)6-5-11-7-12-9-21-24-18(25-17(12)23-16(10)11)22-14-4-2-3-13(19)8-14/h2-9H,1H3,(H,22,24)", "smiles": "Cc1c(Cl)ccc2cc3C=NN=C(Nc4cccc(Cl)c4)Sc3nc12"}, {"compound_id": 2323832, "pref_name": "REBOXETINE MESYLATE", "inchikey": "CGTZMJIMMUNLQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3.CH4O3S/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;1-5(2,3)4/h3-11,18-20H,2,12-14H2,1H3;1H3,(H,2,3,4)", "smiles": "CCOc1ccccc1OC(c1ccccc1)C1CNCCO1.CS(=O)(=O)O"}, {"compound_id": 3446780, "pref_name": "N-(3,4-DIMETHOXYBENZYL)-3-(HEPTYLOXY)BENZAMIDE", "inchikey": "GEKBPSWLTJFLQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31NO4/c1-4-5-6-7-8-14-28-20-11-9-10-19(16-20)23(25)24-17-18-12-13-21(26-2)22(15-18)27-3/h9-13,15-16H,4-8,14,17H2,1-3H3,(H,24,25)", "smiles": "CCCCCCCOc1cccc(c1)C(=O)NCc2ccc(OC)c(OC)c2"}, {"compound_id": 3197188, "pref_name": "2-CHLOROCYCLOPENTAN-ONE", "inchikey": "AXDZFGRFZOQVBV-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7ClO/c6-4-2-1-3-5(4)7/h4H,1-3H2", "smiles": "O=C1CCCC1Cl"}, {"compound_id": 3194563, "pref_name": "N'-(4-CHLORO-O-TOLYL)-N,N-DIMETHYLFORMAMIDINE MONOHYDROCHLORIDE", "inchikey": "WZFNZVJGDCKNME-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13ClN2.ClH/c1-8-6-9(11)4-5-10(8)12-7-13(2)3;/h4-7H,1-3H3;1H", "smiles": "Cl.Clc1cc(C)c(N=CN(C)C)cc1"}, {"compound_id": 3201287, "pref_name": "TRICHLORO(DODECYL)SILANE", "inchikey": "BNCXNUWGWUZTCN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3", "smiles": "Cl[Si](Cl)(Cl)CCCCCCCCCCCC"}, {"compound_id": 3440014, "pref_name": "2-[4-(4-ETHYLBENZAMIDO)PHENYL]BENZOTHIAZOLE", "inchikey": "LHMLRLJTOAEKDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2OS/c1-2-15-7-9-16(10-8-15)21(25)23-18-13-11-17(12-14-18)22-24-19-5-3-4-6-20(19)26-22/h3-14H,2H2,1H3,(H,23,25)", "smiles": "CCc1ccc(cc1)C(=O)Nc2ccc(cc2)c3nc4ccccc4s3"}, {"compound_id": 3231288, "pref_name": "O-(ETHYLAMINO)PHENOL", "inchikey": 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"pref_name": "2,4-DIMETHYL-1H-IMIDAZOLE", "inchikey": "LLPKQRMDOFYSGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)", "smiles": "Cc1cnc(C)[nH]1"}, {"compound_id": 3256260, "pref_name": "3-(2-CHLOROETHYL)-2,8-DIMETHYL-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "TUXBVLXGIDGWBF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13ClN2O/c1-8-4-6-15-11(7-8)14-9(2)10(3-5-13)12(15)16/h4,6-7H,3,5H2,1-2H3", "smiles": "O=C1C(=C(N=C2C=C(C=CN12)C)C)CCCl"}, {"compound_id": 3258648, "pref_name": "P-(2-NITROPROPENYL)ANISOLE", "inchikey": "XQGFRDLMKKKSAH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11NO3/c1-8(11(12)13)7-9-3-5-10(14-2)6-4-9/h3-7H,1-2H3", "smiles": "O=[N+]([O-])C(=CC1=CC=C(OC)C=C1)C"}, {"compound_id": 3219859, "pref_name": "O-DEMETHYLNIMODIPINE", "inchikey": "PWPBMCUBOQNEJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O7/c1-11(2)29-20(25)17-13(4)21-12(3)16(19(24)28-9-8-23)18(17)14-6-5-7-15(10-14)22(26)27/h5-7,10-11,23H,8-9H2,1-4H3", "smiles": 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"GCIFFNDSOLTCAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3", "smiles": "CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C"}, {"compound_id": 3216608, "pref_name": "N-4-PIPERIDYLBENZAMIDE", "inchikey": "JMQDNLCNCDSHNC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O/c15-12(10-4-2-1-3-5-10)14-11-6-8-13-9-7-11/h1-5,11,13H,6-9H2,(H,14,15)", "smiles": "O=C(NC1CCNCC1)C=2C=CC=CC2"}, {"compound_id": 3244250, "pref_name": "2-(PERFLUOROHEXYL)ETHANOL (6:2 FTOH)", "inchikey": "GRJRKPMIRMSBNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2", "smiles": "C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO"}, {"compound_id": 3443496, "pref_name": "5-(1-BENZYLPIPERIDIN-2-YL)-3-(5-BROMO-2,3-DIMETHOXYPHENYL)-1,2,4-OXADIAZOLE", "inchikey": "KOSBOCPFJKRJES-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24BrN3O3/c1-27-19-13-16(23)12-17(20(19)28-2)21-24-22(29-25-21)18-10-6-7-11-26(18)14-15-8-4-3-5-9-15/h3-5,8-9,12-13,18H,6-7,10-11,14H2,1-2H3", "smiles": "COc1cc(Br)cc(c1OC)c2noc(n2)C3CCCCN3Cc4ccccc4"}, {"compound_id": 3434807, "pref_name": "2,5-THIOPHENENEDICARBOXALDEHYDE", "inchikey": "OTMRXENQDSQACG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4O2S/c7-3-5-1-2-6(4-8)9-5/h1-4H", "smiles": "O=Cc1ccc(C=O)s1"}, {"compound_id": 3431474, "pref_name": "(Z)-5-BENZYLIDENE-2-IMINOTHIAZOLIDIN-4-ONE ", "inchikey": "SRILECHSVYTLLS-VURMDHGXSA-N", "inchi": "InChI=1S/C10H8N2OS/c11-10-12-9(13)8(14-10)6-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13)/b8-6-", "smiles": "N=C1NC(=O)\\C(=C\\c2ccccc2)\\S1"}, {"compound_id": 3224946, "pref_name": "ETHYL OCTAHYDROSPIRO[4,7-METHANO-5H-INDENE-5,2'-OXIRANE]-3'-CARBOXYLATE", "inchikey": "GERTUMCUNLMNHD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O3/c1-2-16-13(15)12-14(17-12)7-8-6-11(14)10-5-3-4-9(8)10/h8-12H,2-7H2,1H3", "smiles": "O=C(OCC)C1OC21CC3CC2C4CCCC34"}, {"compound_id": 3201183, "pref_name": "HEXANEDIOIC ACID, DECYL OCTYL ESTER", "inchikey": "NWSGBTCJMJADLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O4/c1-3-5-7-9-11-12-14-18-22-28-24(26)20-16-15-19-23(25)27-21-17-13-10-8-6-4-2/h3-22H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC"}, {"compound_id": 3209186, "pref_name": "2-METHOXYETHYL PHENYL ETHER", "inchikey": "IFQVEYUAIINTRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-10-7-8-11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3", "smiles": "COCCOc1ccccc1"}, {"compound_id": 3254097, "pref_name": "HEPTADECAN-2-ONE", "inchikey": "TVTCXPXLRKTHAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h3-16H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)C;CCCCCCCCCCCCCCCC(C)=O"}, {"compound_id": 3243486, "pref_name": "COTININE METHONIUM ION ", "inchikey": "VHRXFWHPQMABEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N2O/c1-12-7-3-4-9(8-12)10-5-6-11(14)13(10)2/h3-4,7-8,10H,5-6H2,1-2H3/q+1", "smiles": "CN1C(CCC1=O)C2=C[N+](=CC=C2)C"}, {"compound_id": 3202260, "pref_name": "OCTYL (S)-2-METHYLVALERATE", "inchikey": "BPECYXCTWJIGSK-ZDUSSCGKSA-N", "inchi": "InChI=1/C14H28O2/c1-4-6-7-8-9-10-12-16-14(15)13(3)11-5-2/h13H,4-12H2,1-3H3", "smiles": "O=C(OCCCCCCCC)C(C)CCC"}, {"compound_id": 3214251, "pref_name": "6-HYDROXY-5-METHYL-4,11-DIOXOUNDECANOIC ACID", "inchikey": "AZUZXOSWBOBCJY-UHFFFAOYSA-N", "smiles": "CC(C(CCCCC=O)O)C(=O)CCC(=O)O"}, {"compound_id": 3246298, "pref_name": "3-AMINOBENZANTHRONE", "inchikey": "HXXLZOYCGAVCRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9,13,15H,18H2", "smiles": "c1ccc2c(c1)C1=C3C(C=CC=C3C2=O)C(C=C1)N"}, {"compound_id": 3202365, "pref_name": "3-[(3Z)-HEX-3-EN-1-YLOXY]PROPANENITRILE", "inchikey": "TVSGBEJPUDTIBF-ARJAWSKDSA-N", "inchi": "InChI=1S/C9H15NO/c1-2-3-4-5-8-11-9-6-7-10/h3-4H,2,5-6,8-9H2,1H3/b4-3-", "smiles": "CC/C=CCCOCCC#N"}, {"compound_id": 3193264, "pref_name": "R-IBUPROFEN", "inchikey": "HEFNNWSXXWATRW-SNVBAGLBSA-N", "inchi": "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1", "smiles": "CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)O"}, {"compound_id": 3230728, "pref_name": "LAURYL LAURATE", "inchikey": "CYUUZGXOQDCCGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O2/c1-3-5-7-9-11-13-15-17-19-21-23-26-24(25)22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)CCCCCCCCCCC"}, {"compound_id": 3242176, "pref_name": "[1,1'-BIPHENYL]-4-CARBOXYLIC ACID, 4'-METHYL-, METHYL ESTER", "inchikey": "NSUWJKRQGXBISO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17-2/h3-10H,1-2H3", "smiles": "COC(=O)c1ccc(cc1)c1ccc(C)cc1"}, {"compound_id": 3447815, "pref_name": "2-(4-FLUOROPHENYL)-3-METHYL-3-(1H-1,2,4-TRIAZOL-1-YL)-1-(TRIMETHYLSILYL)BUTAN-2-OL", "inchikey": "BAKUIXRWKKZGLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24FN3OSi/c1-15(2,20-12-18-11-19-20)16(21,10-22(3,4)5)13-6-8-14(17)9-7-13/h6-9,11-12,21H,10H2,1-5H3", "smiles": "CC(C)(n1cncn1)C(O)(C[Si](C)(C)C)c2ccc(F)cc2"}, {"compound_id": 3197821, "pref_name": "3,5-DI(ACETAMIDO)-2-IODOBENZOIC ACID", "inchikey": "RVRDPVOGCCFNBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11IN2O4/c1-5(15)13-7-3-8(11(17)18)10(12)9(4-7)14-6(2)16/h3-4H,1-2H3,(H,13,15)(H,14,16)(H,17,18)", "smiles": "CC(=O)Nc1cc(NC(C)=O)c(I)c(c1)C(O)=O"}, {"compound_id": 3235470, "pref_name": "[{[10,10-DIHYDROXY-2,6-DIIMINO-9-(SULFOOXY)OCTAHYDRO-1H,8H-PYRROLO[1,2-C]PURIN-4-YL]METHOXY}(HYDROXY)METHYLIDENE]SULFAMIC ACID", "inchikey": "OKSSKVHGKYJNLL-ORQQJGPTSA-N", "inchi": "InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)/t3-,4+,5-,9?/m0/s1", "smiles": "NC1=NC23[C@@H](N1)[C@H](COC(=O)NS(O)(=O)=O)N=C(N)N2C[C@@H](OS(O)(=O)=O)C3(O)O"}, {"compound_id": 3194394, "pref_name": "1-PHENYLETHENYL ACETATE", "inchikey": "HWCUCNKPBMGSSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-7H,1H2,2H3", "smiles": "CC(=O)OC(=C)c1ccccc1"}, {"compound_id": 3217650, "pref_name": "CYCLOHEXYL NITRATE", "inchikey": "HLYOOCIMLHNMOG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11NO3/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2", "smiles": "O=[N+]([O-])OC1CCCCC1"}, {"compound_id": 3212388, "pref_name": "LAUDANINE", "inchikey": "MPYHGNAJOKCMAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3", "smiles": "OC1=CC(=CC=C1OC)CC2C3=CC(OC)=C(OC)C=C3CCN2C"}, {"compound_id": 3437294, "pref_name": "2,5-BIS(4-METHOXYPHENYL)-6-(4-(METHYLTHIO)PHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "BTXHIPBMLBNOCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N3O2S2/c1-29-19-10-4-17(5-11-19)23-22(16-8-14-21(31-3)15-9-16)26-25-28(23)27-24(32-25)18-6-12-20(30-2)13-7-18/h4-15H,1-3H3", "smiles": "COc1ccc(cc1)c2nn3c(c4ccc(OC)cc4)c(nc3s2)c5ccc(SC)cc5"}, {"compound_id": 2127514, "pref_name": "NEOSAXITOXIN", "inchikey": "PPEKGEBBBBNZKS-HGRQIUPRSA-N", "inchi": "InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1", "smiles": "N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N=C(N)N[C@]23N1CCC3(O)O"}, {"compound_id": 3437748, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])QUINOLINE-3-[N-(2-CHLOROPHENYL METHYLIDINE)]CARBOHYDRAZIDE", "inchikey": "AVRGHBDTQFEMKO-YCPBAFNGSA-N", "inchi": "InChI=1S/C21H14Cl2N4O2/c1-11-8-17(23)26-16-7-6-13-19(18(11)16)24-10-14(20(13)28)21(29)27-25-9-12-4-2-3-5-15(12)22/h2-10H,1H3,(H,24,28)(H,27,29)/b25-9+", "smiles": "Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)N\\N=C\\c4ccccc4Cl"}, {"compound_id": 3200224, "pref_name": "MONO-HYDROXY-METHOXYCHLOR", "inchikey": "BUZUQNXGKRJIJT-YQTOOIBONA-N", "inchi": "InChI=1S/C15H13Cl3O2/c1-20-13-8-4-11(5-9-13)14(15(16,17)18)10-2-6-12(19)7-3-10/h2-9,14,19H,1H3/t14-/m0/s1", "smiles": "COc1ccc(cc1)[C@H](c1ccc(cc1)O)C(Cl)(Cl)Cl"}, {"compound_id": 3222971, "pref_name": "LITHIUM DECANOATE", "inchikey": "POYDCAKGHSRECA-UHFFFAOYSA-M", "inchi": "InChI=1/C10H20O2.Li/c1-2-3-4-5-6-7-8-9-10(11)12;/h2-9H2,1H3,(H,11,12);/q;+1/p-1", "smiles": "[Li+].CCCCCCCCCC(=O)[O-]"}, {"compound_id": 3260491, "pref_name": "2-(CHLOROMETHYL)-1,3-DIOXOLANE", "inchikey": "IKZOMJGRWIOEDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO2/c5-3-4-6-1-2-7-4/h4H,1-3H2", "smiles": "ClCC1OCCO1"}, {"compound_id": 3210561, "pref_name": "3-(OCTYLAMINO)PROPIONONITRILE", "inchikey": "AFXXFNVAHYRPIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2/c1-2-3-4-5-6-7-10-13-11-8-9-12/h13H,2-8,10-11H2,1H3", "smiles": "CCCCCCCCNCCC#N"}, {"compound_id": 3433033, "pref_name": "(E)-3,7-DIMETHYLOCTA-2,6-DIENYL 1-(4-NITROPHENYL)-3-PHENYL-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "FOZBUHJBPFKESM-CAPFRKAQSA-N", "inchi": "InChI=1S/C26H27N3O4/c1-19(2)8-7-9-20(3)16-17-33-26(30)25-18-24(21-10-5-4-6-11-21)27-28(25)22-12-14-23(15-13-22)29(31)32/h4-6,8,10-16,18H,7,9,17H2,1-3H3/b20-16+", "smiles": "CC(=CCC\\C(=C\\COC(=O)c1cc(nn1c2ccc(cc2)[N+](=O)[O-])c3ccccc3)\\C)C"}, {"compound_id": 3248844, "pref_name": "(ACETATO-O)[3-(CHLOROMETHOXY)PROPYL-C,O]MERCURY", "inchikey": "PLNIDFVLLTYSSF-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H8ClO.C2H4O2.Hg/c1-2-3-6-4-5;1-2(3)4;/h1-4H2;1H3,(H,3,4);/q;;+1/p-1", "smiles": "CC(=O)O[Hg]CCCOCCl"}, {"compound_id": 3244142, "pref_name": "4,4'-PROPANE-1,3-DIYLDIPIPERIDINE", "inchikey": "OXEZLYIDQPBCBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h12-15H,1-11H2", "smiles": "C(CC1CCNCC1)CC1CCNCC1"}, {"compound_id": 3221094, "pref_name": "1H-BENZOTRIAZOLE, 1-METHYL-", "inchikey": "HXQHRUJXQJEGER-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3", "smiles": "CN1C2=CC=CC=C2N=N1"}, {"compound_id": 3196805, "pref_name": "3-METHYL-2-[3-(3-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)PROP-1-ENYL]BENZOTHIAZOLIUM IODIDE", "inchikey": "FRYGPXUFBOGTFP-UHFFFAOYSA-M", "inchi": "InChI=1/C19H17N2S2.HI/c1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19;/h3-13H,1-2H3;1H/q+1;/p-1", "smiles": "[I-].S1C=2C=CC=CC2N(C1=CC=CC=3SC=4C=CC=CC4[N+]3C)C"}, {"compound_id": 2122903, "pref_name": "ALCOHOL", "inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3", "smiles": "CCO"}, {"compound_id": 3449721, "pref_name": "(E)-METHYL 2-(2-((1-(2,4-DICHLORO-5-(ETHYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "PGSGICAWSKIBTI-LHLOQNFPSA-N", "inchi": "InChI=1S/C22H23Cl2N5O6S/c1-5-36(32,33)27-18-11-19(17(24)10-16(18)23)29-22(31)28(13(2)25-29)12-14-8-6-7-9-15(14)20(26-35-4)21(30)34-3/h6-11,27H,5,12H2,1-4H3/b26-20+", "smiles": "CCS(=O)(=O)Nc1cc(N2N=C(C)N(Cc3ccccc3\\C(=N/OC)\\C(=O)OC)C2=O)c(Cl)cc1Cl"}, {"compound_id": 3453517, "pref_name": "(E)-METHYL 4-(3-(((2S,3S)-3-((2S,3S)-3-HYDROXYBUTAN-2-YL)OXIRAN-2-YL)METHYL)PHENYL)-3-METHYLBUT-2-ENOATE", "inchikey": "CSAWTXFZCCPLBA-NNFISCJFSA-N", "inchi": "InChI=1S/C19H26O4/c1-12(9-18(21)22-4)8-15-6-5-7-16(10-15)11-17-19(23-17)13(2)14(3)20/h5-7,9-10,13-14,17,19-20H,8,11H2,1-4H3/b12-9+/t13-,14-,17-,19-/m0/s1", "smiles": "COC(=O)\\C=C(/C)\\Cc1cccc(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)c1"}, {"compound_id": 3197706, "pref_name": "3,4,5-TRIFLUOROPHENYL 4'-ETHYL[1,1'-BI(CYCLOHEXANE)]-4-CARBOXYLATE", "inchikey": "JRVLFALUMBSZRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27F3O2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(25)26-17-11-18(22)20(24)19(23)12-17/h11-16H,2-10H2,1H3/t13-,14-,15-,16-", "smiles": "CCC1CCC(CC1)C1CCC(CC1)C(=O)OC1=CC(F)=C(F)C(F)=C1"}, {"compound_id": 3194590, "pref_name": "OCTADECYL 3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)PROPIONATE", "inchikey": "SSDSCDGVMJFTEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3429093, "pref_name": "5,6-DIMETHOXY-2-(4-(1-(PYRROLIDIN-1-YL)ETHYL)PHENOXY)-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "NHEKQZLGKSZIOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO4/c1-15(24-10-4-5-11-24)16-6-8-18(9-7-16)28-22-13-17-12-20(26-2)21(27-3)14-19(17)23(22)25/h6-9,12,14-15,22H,4-5,10-11,13H2,1-3H3", "smiles": "COc1cc2CC(Oc3ccc(cc3)C(C)N4CCCC4)C(=O)c2cc1OC"}, {"compound_id": 3222493, "pref_name": "DROXICAM", "inchikey": "OEHFRZLKGRKFAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3", "smiles": "CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O"}, {"compound_id": 3446657, "pref_name": "1-METHYL-N-(PROP-2-YNYL)-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "SAQIHDDKUZOECO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F3N3O2/c1-3-7-20-14(23)13-9-22(2)21-15(13)24-10-11-5-4-6-12(8-11)16(17,18)19/h1,4-6,8-9H,7,10H2,2H3,(H,20,23)", "smiles": "Cn1cc(C(=O)NCC#C)c(OCc2cccc(c2)C(F)(F)F)n1"}, {"compound_id": 3212402, "pref_name": "(S)-5-[(4-AMINO-4-CARBOXY-1-OXOBUTYL)AMINO]-2-NITROBENZOIC ACID", "inchikey": "AHFFWTMLFDZSOF-QMMMGPOBSA-N", "inchi": "InChI=1/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)", "smiles": "N[C@@H](CCC(=O)Nc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(=O)O"}, {"compound_id": 3256728, "pref_name": "SULFONTEROL", "inchikey": "RTLJQOLVPIGICL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23NO4S/c1-14(2,3)15-8-13(17)10-5-6-12(16)11(7-10)9-20(4,18)19/h5-7,13,15-17H,8-9H2,1-4H3", "smiles": "CC(C)(C)NCC(O)c1ccc(O)c(C[S](C)(=O)=O)c1"}, {"compound_id": 3222237, "pref_name": "[1,1'-BIPHENYL]-4-OL, 3-(1,1-DIMETHYLETHYL)-", "inchikey": "KXQMNHRMRRUCCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O/c1-16(2,3)14-11-13(9-10-15(14)17)12-7-5-4-6-8-12/h4-11,17H,1-3H3", "smiles": "CC(C)(C)c1c(O)ccc(c1)c1ccccc1"}, {"compound_id": 3193210, "pref_name": "2-METHYLPENTANEDINITRILE", "inchikey": "FPPLREPCQJZDAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c1-6(5-8)3-2-4-7/h6H,2-3H2,1H3", "smiles": "CC(CCC#N)C#N"}, {"compound_id": 3431989, "pref_name": "1-(3-(FURAN-2-YL)-4,5-DIHYDRO-5-(4-METHYLPHENYL)PYRAZOL-1-YL)ETHANONE ", "inchikey": "QGFOSFWMBLKDPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2/c1-11-5-7-13(8-6-11)15-10-14(16-4-3-9-20-16)17-18(15)12(2)19/h3-9,15H,10H2,1-2H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(C)cc2)c3occc3"}, {"compound_id": 3230001, "pref_name": "(+)-DILTIAZEM", "inchikey": "HSUGRBWQSSZJOP-RTWAWAEBSA-N", "inchi": "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1", "smiles": "COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1"}, {"compound_id": 3244915, "pref_name": "(3AR,4S,5R,6AS)-5-HYDROXY-4-(HYDROXYMETHYL)HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-2-ONE", "inchikey": "VYTZWRCSPHQSFX-GBNDHIKLSA-N", "inchi": "InChI=1S/C8H12O4/c9-3-5-4-1-8(11)12-7(4)2-6(5)10/h4-7,9-10H,1-3H2/t4-,5-,6-,7+/m1/s1", "smiles": "OC[C@H]1[C@H](O)C[C@H]2[C@@H]1CC(=O)O2"}, {"compound_id": 3202396, "pref_name": "PHENOL, 4-[[4-(DIMETHYLAMINO)PHENYL]AMINO]-", "inchikey": "PUYVXGYHLVKSKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O/c1-16(2)13-7-3-11(4-8-13)15-12-5-9-14(17)10-6-12/h3-10,15,17H,1-2H3", "smiles": "CN(C)c1ccc(Nc2ccc(O)cc2)cc1"}, {"compound_id": 3203822, "pref_name": "PCNU", "inchikey": "KHWIRCOLWPNBJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11ClN4O4/c9-3-4-13(12-17)8(16)10-5-1-2-6(14)11-7(5)15/h5H,1-4H2,(H,10,16)(H,11,14,15)", "smiles": "ClCCN(N=O)C(=O)NC1CCC(=O)NC1=O"}, {"compound_id": 3439617, "pref_name": "1,1'-(1,4-PHENYLENE)BIS(3-(4-BROMOPHENYL)PROP-2-EN-1-ONE)", "inchikey": "RSICTIFLWXUMGF-IAGONARPSA-N", "inchi": "InChI=1S/C24H16Br2O2/c25-21-11-1-17(2-12-21)5-15-23(27)19-7-9-20(10-8-19)24(28)16-6-18-3-13-22(26)14-4-18/h1-16H/b15-5+,16-6+", "smiles": "Brc1ccc(\\C=C\\C(=O)c2ccc(cc2)C(=O)\\C=C\\c3ccc(Br)cc3)cc1"}, {"compound_id": 3437872, "pref_name": "6-(2-FLUOROBENZYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "OLIMJQHVTOXBNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11FN4O/c17-13-5-2-1-4-11(13)9-22-15-7-3-6-14-12(15)8-18-16-19-10-20-21(14)16/h1-8,10H,9H2", "smiles": "Fc1ccccc1COc2cccc3c2cnc4ncnn34"}, {"compound_id": 3199882, "pref_name": "4-[[4-(BENZOYLBUTYLAMINO)PHENYL]AZO]-N-[5-[[[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]ACETYL]AMINO]-2-CHLOROPHENYL]-1-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "FMSDZGFVUUORTH-UHFFFAOYSA-N", "inchi": "InChI=1/C52H56ClN5O5/c1-8-11-29-58(50(62)34-17-13-12-14-18-34)38-25-22-36(23-26-38)56-57-44-32-41(48(60)40-20-16-15-19-39(40)44)49(61)55-45-31-37(24-27-43(45)53)54-47(59)33-63-46-28-21-35(51(4,5)9-2)30-42(46)52(6,7)10-3/h12-28,30-32,60H,8-11,29,33H2,1-7H3,(H,54,59)(H,55,61)", "smiles": "O=C(NC1=CC(=CC=C1Cl)NC(=O)COC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC)C=3C=C(N=NC4=CC=C(C=C4)N(C(=O)C=5C=CC=CC5)CCCC)C=6C=CC=CC6C3O"}, {"compound_id": 3219483, "pref_name": "4'-METHYLFORMANILIDE", "inchikey": "GRVKDWHXLFEVBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-7-2-4-8(5-3-7)9-6-10/h2-6H,1H3,(H,9,10)", "smiles": "Cc1ccc(NC=O)cc1"}, {"compound_id": 3429057, "pref_name": "1,3-DICHLORO-5-[(E)-2-(4-TRIFLUOROMETHYL-PHENYL)-VINYL]-BENZENE ", "inchikey": "ISPYNXGXZRLLHM-OWOJBTEDSA-N", "inchi": "InChI=1S/C15H9Cl2F3/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18,19)20/h1-9H/b2-1+", "smiles": "FC(F)(F)c1ccc(\\C=C\\c2cc(Cl)cc(Cl)c2)cc1"}, {"compound_id": 3222011, "pref_name": "3,3'-OXYDIPROPIONYL DICHLORIDE", "inchikey": "NKUWMUPDQZUXAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8Cl2O3/c7-5(9)1-3-11-4-2-6(8)10/h1-4H2", "smiles": "ClC(=O)CCOCCC(=O)Cl"}, {"compound_id": 3227005, "pref_name": "9-METHYLACRIDINE", "inchikey": "FLDRLXJNISEWNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11N/c1-10-11-6-2-4-8-13(11)15-14-9-5-3-7-12(10)14/h2-9H,1H3", "smiles": "N=1C=2C=CC=CC2C(=C3C=CC=CC13)C"}, {"compound_id": 3245975, "pref_name": "2-[3-(3-BENZYL-4-METHYL-4-THIAZOLIN-2-YLIDENE)PROPENYL]-6-CHLORO-3-METHYLBENZOXAZOLIUM IODIDE", "inchikey": "ZWMRMEUMYOTEGN-UHFFFAOYSA-M", "inchi": "InChI=1/C22H20ClN2OS.HI/c1-16-15-27-22(25(16)14-17-7-4-3-5-8-17)10-6-9-21-24(2)19-12-11-18(23)13-20(19)26-21;/h3-13,15H,14H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].ClC=1C=CC2=C(OC(C=CC=C3SC=C(N3CC=4C=CC=CC4)C)=[N+]2C)C1"}, {"compound_id": 2321008, "pref_name": "ATX08-001", "inchikey": "UYGZODVVDUIDDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23Cl2N3O3S/c1-3-4-5-10-30(28,29)25-21(27)15-7-9-19-20(11-15)26(14(2)24-19)13-16-6-8-17(22)12-18(16)23/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,25,27)", "smiles": "CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1"}, {"compound_id": 3195159, "pref_name": "1,1',1''-PHOSPHOROTHIOYLTRIS(2-METHYLAZIRIDINE)", "inchikey": "MLFGIRNMAOXTHS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18N3PS/c1-7-4-10(7)13(14,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3", "smiles": "S=P(N1CC1C)(N2CC2C)N3CC3C"}, {"compound_id": 3450011, "pref_name": "1-(ALLYLOXY)-4-HYDROXY-3-MESITYL-5,5-DIMETHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "KNSSQTXBBFUWOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3/c1-7-8-22-19-17(21)15(16(20)18(19,5)6)14-12(3)9-11(2)10-13(14)4/h7,9-10,20H,1,8H2,2-6H3", "smiles": "Cc1cc(C)c(C2=C(O)C(C)(C)N(OCC=C)C2=O)c(C)c1"}, {"compound_id": 3455670, "pref_name": "(S)-2-(2-ISOPROPYL-4-METHYL-PHENOXY)-4-METHYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "QZLGDFNBMPEUPK-PIJUOJQZSA-N", "inchi": "InChI=1S/C13H20NO2PS/c1-9(2)12-7-10(3)5-6-13(12)16-17(18)14-11(4)8-15-17/h5-7,9,11H,8H2,1-4H3,(H,14,18)/t11-,17?/m0/s1", "smiles": "CC(C)c1cc(C)ccc1OP2(=S)N[C@@H](C)CO2"}, {"compound_id": 3242223, "pref_name": "SODIUM 4-(4-((4-(HEXYLOXY)PHENYL)AZO)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)BENZENESULPHONATE", "inchikey": "IYGHTASGZVDGOP-UHFFFAOYSA-M", "inchi": "InChI=1/C22H26N4O5S.Na/c1-3-4-5-6-15-31-19-11-7-17(8-12-19)23-24-21-16(2)25-26(22(21)27)18-9-13-20(14-10-18)32(28,29)30;/h7-14,21H,3-6,15H2,1-2H3,(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(OCCCCCC)C=C2)C3=CC=C(C=C3)S(=O)(=O)[O-]"}, {"compound_id": 3202178, "pref_name": "5-ISOPROPYL-4-METHYLPHTHALIC ANHYDRIDE", "inchikey": "HARMCMJYOSSBBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O3/c1-6(2)8-5-10-9(4-7(8)3)11(13)15-12(10)14/h4-6H,1-3H3", "smiles": "CC(C)c1cc2c(cc1C)C(=O)OC2=O"}, {"compound_id": 3204056, "pref_name": "2,4-DIETHYLHEPTAN-1-OL", "inchikey": "MPSSVYBWYAOYHH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O/c1-4-7-10(5-2)8-11(6-3)9-12/h10-12H,4-9H2,1-3H3", "smiles": "OCC(CC)CC(CC)CCC"}, {"compound_id": 3200205, "pref_name": "SODIUM 2-[7-[3,3-DIMETHYL-1-(4-SULFONATOBUTYL)BENZ[E]INDOLIN-2-YLIDENE]HEPTA-1,3,5-TRIEN-1-YL]-3,3-DIMETHYL-1-(4-SULFONATOBUTYL)BENZ[E]INDOLINIUM", "inchikey": "MOFVSTNWEDAEEK-UHFFFAOYSA-M", "inchi": "InChI=1/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCCN1C=2C=CC=3C=CC=CC3C2C(C1=CC=CC=CC=CC4=[N+](C=5C=CC=6C=CC=CC6C5C4(C)C)CCCCS(=O)(=O)[O-])(C)C"}, {"compound_id": 3428987, "pref_name": "(2E)-1-(2-HYDROXYPHENYL)-3-(3-NITROPHENYL)PROP-2-EN-1-ONE ", "inchikey": "JIPHTRVDCNBHOR-CMDGGOBGSA-N", "inchi": "InChI=1S/C15H11NO4/c17-14-7-2-1-6-13(14)15(18)9-8-11-4-3-5-12(10-11)16(19)20/h1-10,17H/b9-8+", "smiles": "Oc1ccccc1C(=O)\\C=C\\c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3244207, "pref_name": "N,N'-((6-PHENOXY-1,3,5-TRIAZINE-2,4-DIYL)BIS(IMINO(9,10-DIHYDRO-9,10-DIOXOANTHRACENE-5,1-DIYL)))BIS(BENZAMIDE)", "inchikey": "UBZOMZRRLGXNJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H31N7O7/c59-43-33-22-12-26-37(41(33)45(61)31-20-10-24-35(39(31)43)52-47(63)28-14-4-1-5-15-28)54-49-56-50(58-51(57-49)65-30-18-8-3-9-19-30)55-38-27-13-23-34-42(38)46(62)32-21-11-25-36(40(32)44(34)60)53-48(64)29-16-6-2-7-17-29/h1-27H,(H,52,63)(H,53,64)(H2,54,55,56,57,58)", "smiles": "O=C(Nc1cccc2c1C(=O)c1c(c(Nc3nc(Oc4ccccc4)nc(Nc4cccc5c4C(=O)c4c(c(NC(=O)c6ccccc6)ccc4)C5=O)n3)ccc1)C2=O)c1ccccc1"}, {"compound_id": 3254311, "pref_name": "N-ACETYL-DL-ALANINE", "inchikey": "KTHDTJVBEPMMGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)", "smiles": "CC(NC(C)=O)C(O)=O"}, {"compound_id": 3449735, "pref_name": "2-(4-BENZYLPHENOXY)ACETALDEHYDE O-PROPYL OXIME", "inchikey": "YNUNGJGJSCJWCT-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H21NO2/c1-2-13-21-19-12-14-20-18-10-8-17(9-11-18)15-16-6-4-3-5-7-16/h3-12H,2,13-15H2,1H3/b19-12+", "smiles": "CCCO\\N=C\\COc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3451318, "pref_name": "2-[4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL]-5-[4-(1H-PYRROL-1-YL)PHENYL]-1,3,4-OXADIAZOLE", "inchikey": "YDZZKVSVSDWPOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11F4N3O/c20-16-8-5-13(11-15(16)19(21,22)23)18-25-24-17(27-18)12-3-6-14(7-4-12)26-9-1-2-10-26/h1-11H", "smiles": "Fc1ccc(cc1C(F)(F)F)c2oc(nn2)c3ccc(cc3)n4cccc4"}, {"compound_id": 3232470, "pref_name": "2,2'-((2-BUTYL-2-ETHYLPROPANE-1,3-DIYL)BIS(OXY))BIS(5-BUTYL-5-ETHYL-1,3-DIOXANE)", "inchikey": "PZKZFHAAZNGAPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H56O6/c1-7-13-16-27(10-4)19-30-25(31-20-27)34-23-29(12-6,18-15-9-3)24-35-26-32-21-28(11-5,22-33-26)17-14-8-2/h25-26H,7-24H2,1-6H3/t25-,26-,27-,28+,29-/m1/s1", "smiles": "CCCCC(CC)(COC1OCC(CC)(CCCC)CO1)COC1OCC(CC)(CCCC)CO1"}, {"compound_id": 3239486, "pref_name": "ANTHRA[2,1,9-DEF:6,5,10-D'E'F']DIISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE, 2,9-BIS(4-METHYLPHENYL)-", "inchikey": "FLJPTGKMAMMVDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H22N2O4/c1-19-3-7-21(8-4-19)39-35(41)27-15-11-23-25-13-17-29-34-30(38(44)40(37(29)43)22-9-5-20(2)6-10-22)18-14-26(32(25)34)24-12-16-28(36(39)42)33(27)31(23)24/h3-18H,1-2H3", "smiles": "Cc1ccc(cc1)n1c(=O)c2ccc3c4c5c(ccc6c(=O)n(c7ccc(C)cc7)c(=O)c(cc4)c56)c4c3c2c(cc4)c1=O"}, {"compound_id": 3432875, "pref_name": "6'-AMINO-3'-METHYL-2-OXO-1'-PHENYL-1'H-SPIRO[INDOLINE-3,4'-PYRANO[2,3-C]PYRAZOLE]-5'-CARBONITRILE", "inchikey": "DQOPBBDEGXOTAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N5O2/c1-12-17-19(26(25-12)13-7-3-2-4-8-13)28-18(23)15(11-22)21(17)14-9-5-6-10-16(14)24-20(21)27/h2-10H,23H2,1H3,(H,24,27)", "smiles": "Cc1nn(c2OC(=C(C#N)C3(C(=O)Nc4ccccc34)c12)N)c5ccccc5"}, {"compound_id": 3444593, "pref_name": "N-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)-1-NAPHTHAMIDE", "inchikey": "CYSBUUYYKZKSOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O2/c1-13-11-20(24)23-19-12-15(9-10-16(13)19)22-21(25)18-8-4-6-14-5-2-3-7-17(14)18/h2-12H,1H3,(H,22,25)(H,23,24)", "smiles": "CC1=CC(=O)Nc2cc(NC(=O)c3cccc4ccccc34)ccc12"}, {"compound_id": 3237560, "pref_name": "TP_8427", "inchikey": "WCCLNLKTFJLBAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H29N3O3/c1-29(2,19-11-6-5-7-12-19)20-17-22(30(3,4)21-13-10-16-26(34)28(21)36)27(35)25(18-20)33-31-23-14-8-9-15-24(23)32-33/h5-18,34-36H,1-4H3", "smiles": "CC(C)(c1ccccc1)c1cc(c(O)c(c1)C(C)(C)c1cccc(O)c1O)-n1nc2ccccc2n1"}, {"compound_id": 3460484, "pref_name": "2-(4-(PIPERIDIN-1-YL)BUT-2-YNYL)-1H-INDENE-1,3(2H)-DIONE", "inchikey": "IUHZSCSMAIROAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO2/c20-17-14-8-2-3-9-15(14)18(21)16(17)10-4-7-13-19-11-5-1-6-12-19/h2-3,8-9,16H,1,5-6,10-13H2", "smiles": "O=C1C(CC#CCN2CCCCC2)C(=O)c3ccccc13"}, {"compound_id": 3222116, "pref_name": "4-((2-HYDROXY-1-NAPHTHYL)METHYL)SALICYLIC ACID", "inchikey": "KATSLVVXUQLRFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O4/c19-16-8-6-12-3-1-2-4-13(12)15(16)9-11-5-7-14(18(21)22)17(20)10-11/h1-8,10,19-20H,9H2,(H,21,22)", "smiles": "OC(=O)c1c(O)cc(Cc2c(O)ccc3c2cccc3)cc1"}, {"compound_id": 3228626, "pref_name": "HEXAHYDRO-1,3,5-TRIS(O-TOLYL)-1,3,5-TRIAZINE TRIHYDROCHLORIDE", "inchikey": "KPTACZNHRGHPJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H27N3.3ClH/c1-19-10-4-7-13-22(19)25-16-26(23-14-8-5-11-20(23)2)18-27(17-25)24-15-9-6-12-21(24)3;;;/h4-15H,16-18H2,1-3H3;3*1H", "smiles": "Cl.Cl.Cl.C=1C=CC(=C(C1)N2CN(C=3C=CC=CC3C)CN(C=4C=CC=CC4C)C2)C"}, {"compound_id": 3454569, "pref_name": "1-BUTYL-3-METHYLIMIDAZOLIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "HBASMNHGSCWXMP-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H6Cl2O3.C8H15N2/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-3-4-5-10-7-6-9(2)8-10/h1-3H,4H2,(H,11,12);6-8H,3-5H2,1-2H3/q;+1/p-1", "smiles": "CCCCn1cc[n+](C)c1.[O-]C(=O)COc2ccc(Cl)cc2Cl"}, {"compound_id": 3456588, "pref_name": "VICTORIN D", "inchikey": "YTVZGOJWFDPCMG-BOPFTXTBSA-N", "inchi": "InChI=1S/C31H45Cl3N6O12/c1-12(2)23-22(28(46)38-17(11-32)26(44)37-16(30(48)49)10-14-18(41)6-7-20(14)52-23)40-27(45)21(19(42)5-4-8-35)39-25(43)15(9-13(3)24(33)34)36-29(47)31(50)51/h11-13,15-16,19,21-24,31,42,50-51H,4-10,35H2,1-3H3,(H,36,47)(H,37,44)(H,38,46)(H,39,43)(H,40,45)(H,48,49)/b17-11-", "smiles": "CC(C)C1OC2=C(CC(NC(=O)\\C(=C\\Cl)\\NC(=O)C1NC(=O)C(NC(=O)C(CC(C)C(Cl)Cl)NC(=O)C(O)O)C(O)CCCN)C(=O)O)C(=O)CC2"}, {"compound_id": 3429671, "pref_name": "6-BENZYLAMINOPURINE", "inchikey": "NWBJYWHLCVSVIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)", "smiles": "C(Nc1ncnc2[nH]cnc12)c3ccccc3"}, {"compound_id": 3450013, "pref_name": "1,4-DIHYDROXY-3-MESITYL-5,5-DIMETHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "WMHMIUNXKLATSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO3/c1-8-6-9(2)11(10(3)7-8)12-13(17)15(4,5)16(19)14(12)18/h6-7,17,19H,1-5H3", "smiles": "Cc1cc(C)c(C2=C(O)C(C)(C)N(O)C2=O)c(C)c1"}, {"compound_id": 3446097, "pref_name": "3,6-DIMETHYL-9-(4-CHLORO-3-TRIFLUOROMETHYLPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "WIAIUNNGCXSVBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClF3NO2/c1-10-5-15-20(17(28)7-10)19(21-16(27-15)6-11(2)8-18(21)29)12-3-4-14(23)13(9-12)22(24,25)26/h3-4,9-11,19,27H,5-8H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4ccc(Cl)c(c4)C(F)(F)F)C(=O)CC(C)C3"}, {"compound_id": 3430973, "pref_name": "TUBEROSTEMONINE", "inchikey": "GYOGHROCTSEKDY-JJDZUBOLSA-N", "inchi": "InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1", "smiles": "CC[C@@H]1[C@H]2CCCCN3[C@@H](C[C@H]([C@H]4[C@H](C)C(=O)O[C@@H]14)[C@@H]23)[C@@H]5C[C@H](C)C(=O)O5"}, {"compound_id": 3239384, "pref_name": "AMISULPRIDE-MET 31 -544", "inchikey": "NLJVWCREQWWZJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34ClN3O10S/c1-4-27(24,22-19(30)17(28)18(29)20(37-22)23(32)33)8-6-7-12(27)11-26-21(31)13-9-16(38(34,35)5-2)14(25)10-15(13)36-3/h9-10,12,17-18,20,22,28-29H,4-8,11,25H2,1-3H3,(H,26,31)(H,32,33)", "smiles": "S(=O)(c1c(N)cc(OC)c(C(NCC2N(C3C(C(C(C(O3)C(O)=O)O)O)=O)(CCC2)(Cl)CC)=O)c1)(CC)=O"}, {"compound_id": 3211227, "pref_name": "ACETONE PEROXIDE", "inchikey": "XJHMOGCOFPLTNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O4/c1-3(2,6-4)7-5/h4-5H,1-2H3", "smiles": "CC(C)(OO)OO"}, {"compound_id": 3435454, "pref_name": "N-(2-(2-(2,4-DICHLOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)PIVALAMIDE", "inchikey": "FOCTYJIQTHYNFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23Cl2N3O2/c1-12-6-5-7-15(17(12)24-19(27)20(2,3)4)18(26)25-23-11-13-8-9-14(21)10-16(13)22/h5-10,23H,11H2,1-4H3,(H,24,27)(H,25,26)", "smiles": "Cc1cccc(C(=O)NNCc2ccc(Cl)cc2Cl)c1NC(=O)C(C)(C)C"}, {"compound_id": 3434149, "pref_name": "(S)-1-(3-(4-FLUOROPHENYL)HEXYL)-1H-1,2,4-TRIAZOLE ", "inchikey": "GEISEJBCEGCTFL-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H18FN3/c1-2-3-12(8-9-18-11-16-10-17-18)13-4-6-14(15)7-5-13/h4-7,10-12H,2-3,8-9H2,1H3/t12-/m0/s1", "smiles": "CCC[C@@H](CCn1cncn1)c2ccc(F)cc2"}, {"compound_id": 3429889, "pref_name": "(2E)-2-[2-(BENZYLOXY)-5-BROMOBENZYLIDENE]HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "CNNMFPOACGPYMP-DJKKODMXSA-N", "inchi": "InChI=1S/C15H15BrN4O/c16-13-6-7-14(12(8-13)9-19-20-15(17)18)21-10-11-4-2-1-3-5-11/h1-9H,10H2,(H4,17,18,20)/b19-9+", "smiles": "NC(=N)N\\N=C\\c1cc(Br)ccc1OCc2ccccc2"}, {"compound_id": 3457648, "pref_name": "2-(4-(2-(5-(3-NITROPHENYL)-1,3,4-OXADIAZOL-2-YLTHIO)ETHOXY)BENZYLIDENE)MALONONITRILE", "inchikey": "QWZZRIQXEKNFMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13N5O4S/c21-12-15(13-22)10-14-4-6-18(7-5-14)28-8-9-30-20-24-23-19(29-20)16-2-1-3-17(11-16)25(26)27/h1-7,10-11H,8-9H2", "smiles": "[O-][N+](=O)c1cccc(c1)c2oc(SCCOc3ccc(C=C(C#N)C#N)cc3)nn2"}, {"compound_id": 3261027, "pref_name": "TRIS(2-HYDROXYETHYL) BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "RKRLWZJUPQYOQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O9/c16-3-6-22-13(19)10-1-2-11(14(20)23-7-4-17)12(9-10)15(21)24-8-5-18/h1-2,9,16-18H,3-8H2", "smiles": "OCCOC(=O)c1cc(C(=O)OCCO)c(cc1)C(=O)OCCO"}, {"compound_id": 3450874, "pref_name": "N-ACETYL-3-ETHYL-1-METHYL-N-(4-(4-NITROPHENOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "HXKOSDXGCMVRCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O5/c1-4-17-13-21(24(3)23-17)22(28)25(15(2)27)14-16-5-9-19(10-6-16)31-20-11-7-18(8-12-20)26(29)30/h5-13H,4,14H2,1-3H3", "smiles": "CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)[N+](=O)[O-])cc2)C(=O)C)n(C)n1"}, {"compound_id": 3450852, "pref_name": "3-TERT-BUTYL-4-CHLORO-1-METHYL-N-(5-(PERFLUOROHEXYL)-1,3,4-THIADIAZOL-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "CIICJQBSZNBGJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClF13N5OS/c1-11(2,3)7-5(18)6(36(4)35-7)8(37)32-10-34-33-9(38-10)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)31/h1-4H3,(H,32,34,37)", "smiles": "Cn1nc(c(Cl)c1C(=O)Nc2nnc(s2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3459120, "pref_name": "1-(5-CHLORO-2-HYDROXYPHENYL)-3-P-TOLYLPROP-2-EN-1-ONE", "inchikey": "WJDZYSGZLCUOCA-SOFGYWHQSA-N", "inchi": "InChI=1S/C16H13ClO2/c1-11-2-4-12(5-3-11)6-8-15(18)14-10-13(17)7-9-16(14)19/h2-10,19H,1H3/b8-6+", "smiles": "Cc1ccc(\\C=C\\C(=O)c2cc(Cl)ccc2O)cc1"}, {"compound_id": 3258245, "pref_name": "BENZENEBORONIC ACID, P-METHOXY-", "inchikey": "VOAAEKKFGLPLLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9BO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3", "smiles": "COc1ccc(cc1)B(O)O"}, {"compound_id": 3237012, "pref_name": "[DHB7]MC-YR", "inchikey": "XJSOCTMEOQATBC-GWDXHOIDSA-N", "inchi": "InChI=1S/C52H72N10O13/c1-8-36-47(68)56-32(6)46(67)61-40(26-34-17-19-35(63)20-18-34)49(70)62-43(51(73)74)31(5)45(66)59-38(15-12-24-55-52(53)54)48(69)58-37(30(4)44(65)60-39(50(71)72)22-23-42(64)57-36)21-16-28(2)25-29(3)41(75-7)27-33-13-10-9-11-14-33/h8-11,13-14,16-21,25,29-32,37-41,43,63H,12,15,22-24,26-27H2,1-7H3,(H,56,68)(H,57,64)(H,58,69)(H,59,66)(H,60,65)(H,61,67)(H,62,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+,36-8?/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/m0/s1", "smiles": "O=C(NC(C(N[C@@H](C1=O)C)=O)=CC)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3206290, "pref_name": "PROPANOIC ACID, 3,3'-THIOBIS-, DIDODECYL ESTER", "inchikey": "GHKOFFNLGXMVNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC"}, {"compound_id": 3434916, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[3-METHOXY-5-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "PJQABEPCPGNNCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F3IN2O5S/c1-20(2,11-33(4,30)31)27-19(29)17-15(6-5-7-16(17)25)18(28)26-13-8-12(21(22,23)24)9-14(10-13)32-3/h5-10H,11H2,1-4H3,(H,26,28)(H,27,29)", "smiles": "COc1cc(NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CS(=O)(=O)C)cc(c1)C(F)(F)F"}, {"compound_id": 3216933, "pref_name": "PEROXIDE, 1-METHYL-1-[4-METHYL-2(OR 3)-(1-METHYLETHYL)PHENYL]ETHYL 1-METHYL-1-PHENYLETHYL", "inchikey": "SVGYJYJUDXTBFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O2/c1-16(2)20-15-19(14-13-17(20)3)22(6,7)24-23-21(4,5)18-11-9-8-10-12-18/h8-16H,1-7H3", "smiles": "CC(C)c1cc(ccc1C)C(C)(C)OOC(C)(C)c1ccccc1"}, {"compound_id": 3196025, "pref_name": "(1R,2S)-(+)-1-AMINO-2-INDANOL", "inchikey": "LOPKSXMQWBYUOI-DTWKUNHWSA-N", "inchi": "InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m0/s1", "smiles": "[NH3+][C@H]1[C@@H](O)Cc2ccccc12"}, {"compound_id": 2321110, "pref_name": "PREDNISOLONE STEAGLATE", "inchikey": "RBJROVWIRLFZFC-PNLFXGMVSA-N", "inchi": "InChI=1S/C41H64O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(45)49-29-37(46)48-28-35(44)41(47)25-23-33-32-21-20-30-26-31(42)22-24-39(30,2)38(32)34(43)27-40(33,41)3/h22,24,26,32-34,38,43,47H,4-21,23,25,27-29H2,1-3H3/t32-,33-,34-,38+,39-,40-,41-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3428707, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-10-METHYL-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "BXNYAPMPTJQKMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O2/c1-13-7-8-14-12-15-5-4-6-16-18(15)19(17(14)11-13)21(25)23(20(16)24)10-9-22(2)3/h4-8,11-12H,9-10H2,1-3H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4ccc(C)cc4c(C1=O)c23"}, {"compound_id": 2128501, "pref_name": "TONABERSAT", "inchikey": "XLIIRNOPGJTBJD-ROUUACIJSA-N", "inchi": "InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1", "smiles": "CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2"}, {"compound_id": 3427626, "pref_name": "{1-[(S)-4-(BENZENESULFONYL-METHYL-AMINO)-3-PHENYL-BUTYL]-PIPERIDIN-4-YL}-PROPYL-CARBAMIC ACID METHYL ESTER ", "inchikey": "LQACCDOIKFQVHE-XMMPIXPASA-N", "inchi": "InChI=1S/C27H39N3O4S/c1-4-18-30(27(31)34-3)25-16-20-29(21-17-25)19-15-24(23-11-7-5-8-12-23)22-28(2)35(32,33)26-13-9-6-10-14-26/h5-14,24-25H,4,15-22H2,1-3H3/t24-/m1/s1", "smiles": "CCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OC"}, {"compound_id": 3426653, "pref_name": "1-PHENYL-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-3-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "PKHHJECXXHOADW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2/c1-23-19(22)16-11-14-13-9-5-6-10-15(13)20-18(14)17(21-16)12-7-3-2-4-8-12/h2-10,16-17,20-21H,11H2,1H3", "smiles": "COC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4"}, {"compound_id": 3253499, "pref_name": "[1,1'-BIPHENYL]-2,3',4-TRIOL", "inchikey": "HYFWTVWZCZMWEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c13-9-3-1-2-8(6-9)11-5-4-10(14)7-12(11)15/h1-7,13-15H", "smiles": "Oc1cc(O)c(cc1)c1cc(O)ccc1"}, {"compound_id": 3454949, "pref_name": "(Z)-2-(2-((3-ISOPROPOXYPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "BHAZIWLMGWVPDC-QOCHGBHMSA-N", "inchi": "InChI=1S/C20H24N2O4/c1-14(2)26-17-10-7-9-16(12-17)25-13-15-8-5-6-11-18(15)19(22-24-4)20(23)21-3/h5-12,14H,13H2,1-4H3,(H,21,23)/b22-19-", "smiles": "CNC(=O)\\C(=N/OC)\\c1ccccc1COc2cccc(OC(C)C)c2"}, {"compound_id": 3230152, "pref_name": "METHYL 3-BROMO-4-METHYLBENZOATE", "inchikey": "MASRAGFWFYHMFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3", "smiles": "COC(=O)c1ccc(C)c(Br)c1"}, {"compound_id": 3237720, "pref_name": "10,15-DIHYDROXYANTHRA[2,1,9-MNA]NAPHTH[2,3-H]ACRIDIN-5(16H)-ONE DISODIUM BIS(SULPHATE)", "inchikey": "BXBQXPFZFLGRAQ-UHFFFAOYSA-L", "inchi": "InChI=1/C31H17NO9S2.2Na/c33-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(41-43(37,38)39)21-8-4-3-7-20(21)30(23)40-42(34,35)36;;/h1-14,32H,(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2/rC31H15NNa2O9S2/c33-42-44(36,37)40-30-20-7-3-4-8-21(20)31(41-45(38,39)43-34)27-23(30)12-10-18-17-9-11-22-25-16(13-14-24(26(17)25)32-28(18)27)15-5-1-2-6-19(15)29(22)35/h1-14,32H", "smiles": "[Na]OS(=O)(=O)Oc1c2ccccc2c(OS(=O)(=O)O[Na])c3c4Nc5ccc6c7ccccc7C(=O)c8ccc(c4ccc13)c5c68"}, {"compound_id": 3442642, "pref_name": "2,5-DIOXO-4-(4-CHLOROPHENYL)-1,2,3,4,5,7,8,9-OCTAHYDRO[1,4]DIAZEPINO[5,6-B]PYRROLIZINE-10-CARBONITRILE", "inchikey": "QNMNRIRRTNQKAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4O2/c18-10-3-5-11(6-4-10)22-9-14(23)20-15-12(8-19)13-2-1-7-21(13)16(15)17(22)24/h3-6H,1-2,7,9H2,(H,20,23)", "smiles": "Clc1ccc(cc1)N2CC(=O)Nc3c(C#N)c4CCCn4c3C2=O"}, {"compound_id": 3225879, "pref_name": "6'-(DIETHYLAMINO)-2'-(DIOCTYLAMINO)SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "SAGNMSDKVIHAAE-UHFFFAOYSA-N", "inchi": "InChI=1/C40H54N2O3/c1-5-9-11-13-15-19-27-42(28-20-16-14-12-10-6-2)31-24-26-37-36(29-31)40(34-22-18-17-21-33(34)39(43)45-40)35-25-23-32(30-38(35)44-37)41(7-3)8-4/h17-18,21-26,29-30H,5-16,19-20,27-28H2,1-4H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)N(CCCCCCCC)CCCCCCCC)N(CC)CC)C=5C=CC=CC15"}, {"compound_id": 3441660, "pref_name": "4-CHLORO-BENZENESULFONIC ACID 4-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER", "inchikey": "GRPKDORISNUDLI-HFZAYPMRSA-N", "inchi": "InChI=1S/C35H30Cl2O11S/c1-41-29-12-20(13-30(42-2)33(29)43-3)31-24-14-27-28(47-18-46-27)15-25(24)32(26-17-45-34(38)35(26,31)37)44-16-19-4-8-22(9-5-19)48-49(39,40)23-10-6-21(36)7-11-23/h4-15,26,31-32H,16-18H2,1-3H3/t26-,31-,32+,35-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccc(OS(=O)(=O)c6ccc(Cl)cc6)cc5)[C@H]7COC(=O)[C@]27Cl"}, {"compound_id": 3222843, "pref_name": "CYCLOHEXANE, DODECYL-", "inchikey": "BLRBGKYYWDBAQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h18H,2-17H2,1H3", "smiles": "CCCCCCCCCCCCC1CCCCC1"}, {"compound_id": 3245606, "pref_name": "DISODIUM 3-[[4'-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXYNAPHTHALENE-1-SULPHONATE", "inchikey": "CWVISFDXEWCPPS-UHFFFAOYSA-L", "inchi": "InChI=1/C34H27N5O8S2.2Na/c1-18-13-20(7-11-27(18)36-38-29-17-30(48(42,43)44)25-5-3-4-6-26(25)33(29)40)21-8-12-28(19(2)14-21)37-39-32-31(49(45,46)47)16-22-15-23(35)9-10-24(22)34(32)41;;/h3-17,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=C(N)C=CC2=C(O)C1N=NC3=CC=C(C=C3C)C4=CC=C(N=NC=5C=C(C=6C=CC=CC6C5O)S(=O)(=O)[O-])C(=C4)C"}, {"compound_id": 3451196, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-5-PIVALOYL-3H-IMIDAZO[4,5-C]PYRIDIN-4(5H)-ONE", "inchikey": "FGWGRHGAVGEPLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N7O2/c1-5-6-11-24-30-23-16-17-35(28(38)29(2,3)4)27(37)25(23)36(24)18-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-31-33-34-32-26/h7-10,12-17H,5-6,11,18H2,1-4H3,(H,31,32,33,34)", "smiles": "CCCCc1nc2C=CN(C(=O)C(C)(C)C)C(=O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3234218, "pref_name": "2-BUTENE-1,4-DIAMINE, N,N'-BIS(3-AMINOPROPYL)-", "inchikey": "QIMQRAOUTRFLRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h1-2,13-14H,3-12H2/b2-1+", "smiles": "NCCCNC/C=C/CNCCCN"}, {"compound_id": 3204200, "pref_name": "METHYL 4,4-DINITROVALERATE", "inchikey": "XJYBIOQYCBWSAV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10N2O6/c1-6(7(10)11,8(12)13)4-3-5(9)14-2/h3-4H2,1-2H3", "smiles": "O=C(OC)CCC([N+](=O)[O-])([N+](=O)[O-])C"}, {"compound_id": 3458303, "pref_name": "N-(7-CHLOROQUINOLIN-4-YL)-4-(4-((4-NITROPHENYL)AMINO)-6-(O-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL)PIPERAZINE-1-CARBOTHIOAMIDE", "inchikey": "VCFYSSGJIBRSOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H27ClN10O2S/c1-19-4-2-3-5-24(19)34-28-36-27(33-21-7-9-22(10-8-21)41(42)43)37-29(38-28)39-14-16-40(17-15-39)30(44)35-25-12-13-32-26-18-20(31)6-11-23(25)26/h2-13,18H,14-17H2,1H3,(H,32,35,44)(H2,33,34,36,37,38)", "smiles": "Cc1ccccc1Nc2nc(Nc3ccc(cc3)[N+](=O)[O-])nc(n2)N4CCN(CC4)C(=S)Nc5ccnc6cc(Cl)ccc56"}, {"compound_id": 3433572, "pref_name": "3-(2-BROMOPHENYLIMINO)-9-OXA-4-THIA-1,2-DIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "AUBGTPVSUPJWAA-FLFQWRMESA-N", "inchi": "InChI=1S/C22H30BrN3O2S/c23-18-12-8-9-13-19(18)24-21-25-26-22(29-21)15-10-6-4-2-1-3-5-7-14-20(27)28-17-11-16-22/h8-9,12-13H,1-7,10-11,14-17H2/b24-21-", "smiles": "Brc1ccccc1\\N=C\\2/SC3(CCCCCCCCCCC(=O)OCCC3)N=N2"}, {"compound_id": 3213862, "pref_name": "2,6-DI-TERT-BUTYL-.ALPHA.-DIMETHYLAMINO-P-CRESOL HYDROCHLORIDE", "inchikey": "XPUBCCUJVHXZCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29NO.ClH/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6;/h9-10,19H,11H2,1-8H3;1H", "smiles": "Cl.CN(C)CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 2321588, "pref_name": "BIIB-028", "inchikey": "BMZGPNGECPQAGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN5O5P/c1-11-8-22-14(12(2)16(11)29-3)10-25-9-13(6-4-5-7-30-31(26,27)28)15-17(20)23-19(21)24-18(15)25/h8-9H,5,7,10H2,1-3H3,(H2,21,23,24)(H2,26,27,28)", "smiles": "COc1c(C)cnc(Cn2cc(C#CCCOP(=O)(O)O)c3c(Cl)nc(N)nc32)c1C"}, {"compound_id": 3430137, "pref_name": "(S)-1-(7-ETHYL-1H-FURO[2,3-G]INDAZOL-1-YL)PROPAN-2-AMINE ", "inchikey": "QLOOWOVVZLBYHU-VIFPVBQESA-N", "inchi": "InChI=1S/C14H17N3O/c1-3-11-6-12-13(18-11)5-4-10-7-16-17(14(10)12)8-9(2)15/h4-7,9H,3,8,15H2,1-2H3/t9-/m0/s1", "smiles": "CCc1oc2ccc3cnn(C[C@H](C)N)c3c2c1"}, {"compound_id": 3246428, "pref_name": "NORPHYTANE", "inchikey": "XOJVVFBFDXDTEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3428842, "pref_name": "2-(4-((3-BUTYL-5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "BKZNPZYVHZVKFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N5O3/c1-2-3-10-23-29-30-24(19-7-6-15-27-16-19)31(23)17-18-11-13-20(14-12-18)28-25(32)21-8-4-5-9-22(21)26(33)34/h4-9,11-16H,2-3,10,17H2,1H3,(H,28,32)(H,33,34)", "smiles": "CCCCc1nnc(c2cccnc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3198057, "pref_name": "1,6-HEXANEDIOL DIMETHACRYLATE", "inchikey": "SAPGBCWOQLHKKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O4/c1-11(2)13(15)17-9-7-5-6-8-10-18-14(16)12(3)4/h1,3,5-10H2,2,4H3", "smiles": "CC(=C)C(=O)OCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3448481, "pref_name": "(Z)-(2-((2-CHLOROPHENOXY)METHYL)PHENYL)(4-CHLOROPHENYL)METHANONE O-METHYL OXIME", "inchikey": "ZKDJDXHUSZSWJN-FLFQWRMESA-N", "inchi": "InChI=1S/C21H17Cl2NO2/c1-25-24-21(15-10-12-17(22)13-11-15)18-7-3-2-6-16(18)14-26-20-9-5-4-8-19(20)23/h2-13H,14H2,1H3/b24-21-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2COc3ccccc3Cl"}, {"compound_id": 3226832, "pref_name": "BENZENEACETIC ACID, HEXYL ESTER", "inchikey": "MTAHGWGAEGVCLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3", "smiles": "CCCCCCOC(=O)Cc1ccccc1"}, {"compound_id": 3223303, "pref_name": "4-[[4-(DIMETHYLAMINO)-M-TOLYL][4-(DIMETHYLIMINIO)CYCLOHEXA-2,5-DIEN-1-YLIDENE]METHYL]-N,N,N-TRIMETHYLANILINIUM DICHLORIDE", "inchikey": "FRCAGVUKJQCWBD-UHFFFAOYSA-L", "inchi": "InChI=1/C27H35N3.2ClH/c1-20-19-23(13-18-26(20)29(4)5)27(21-9-14-24(15-10-21)28(2)3)22-11-16-25(17-12-22)30(6,7)8;;/h9-19H,1-8H3;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].C1=CC(C=CC1=C(C2=CC=C(C=C2)[N+](C)(C)C)C3=CC=C(C(=C3)C)N(C)C)=[N+](C)C"}, {"compound_id": 3441699, "pref_name": "(7-METHOXY-2,2-DIMETHYL-2H-CHROMEN-3-YL)ACETIC ACID", "inchikey": "MHLOJQRDVOFWND-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O4/c1-14(2)10(7-13(15)16)6-9-4-5-11(17-3)8-12(9)18-14/h4-6,8H,7H2,1-3H3,(H,15,16)", "smiles": "COc1ccc2C=C(CC(=O)O)C(C)(C)Oc2c1"}, {"compound_id": 3440481, "pref_name": "4-NITRO-(3'-CHLORO)CINNAMANILIDE", "inchikey": "BPKFRLNHVIQVII-RUDMXATFSA-N", "inchi": "InChI=1S/C15H11ClN2O3/c16-12-3-1-2-11(10-12)4-9-15(19)17-13-5-7-14(8-6-13)18(20)21/h1-10H,(H,17,19)/b9-4+", "smiles": "[O-][N+](=O)c1ccc(NC(=O)\\C=C\\c2cccc(Cl)c2)cc1"}, {"compound_id": 3203455, "pref_name": "TETRACYCLOHEXYLSTANNANE", "inchikey": "JUISPCSEIXBMNI-UHFFFAOYSA-N", "inchi": "InChI=1/4C6H11.Sn/c4*1-2-4-6-5-3-1;/h4*1H,2-6H2;/rC24H44Sn/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h21-24H,1-20H2", "smiles": "C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)C4CCCCC4"}, {"compound_id": 3437818, "pref_name": "METHYL,N-PROPYL1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "VFUPEPKROYBXOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4O4S/c1-6-12-31-22(29)19-15(3)25-14(2)18(21(28)30-4)20(19)17-13-24-23(32-5)27(17)26-16-10-8-7-9-11-16/h7-11,13,20,25-26H,6,12H2,1-5H3", "smiles": "CCCOC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OC)C"}, {"compound_id": 3227301, "pref_name": "UNDECYL GLUCOSIDE", "inchikey": "ULDAPNVYSDTSFM-VDWCLKJHSA-N", "inchi": "InChI=1S/C17H34O6/c1-2-3-4-5-6-7-8-9-10-11-22-17-16(21)15(20)14(19)13(12-18)23-17/h13-21H,2-12H2,1H3/t13-,14-,15+,16-,17?/m1/s1", "smiles": "CCCCCCCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3229423, "pref_name": "4,6-DICHLORO-1,3,5-TRIAZIN-2(1H)-ONE", "inchikey": "YKUDHBLDJYZZQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl2N3O/c4-1-6-2(5)8-3(9)7-1/h(H,6,7,8,9)", "smiles": "Clc1nc(=O)nc(Cl)[nH]1"}, {"compound_id": 3261522, "pref_name": "(1-ETHOXY-1-METHYLETHYL)CYCLOHEXANE", "inchikey": "MQFSZQIPCBEAGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-4-12-11(2,3)10-8-6-5-7-9-10/h10H,4-9H2,1-3H3", "smiles": "O(CC)C(C)(C)C1CCCCC1"}, {"compound_id": 3449559, "pref_name": "1-(4-FLUOROPHENYL)-3-(5-CHLOROBENZIMIDAZOL-2-YL)ACYLUREA", "inchikey": "VAWSFSGKWOBRRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClFN4O2/c16-8-1-6-11-12(7-8)20-13(19-11)14(22)21-15(23)18-10-4-2-9(17)3-5-10/h1-7H,(H,19,20)(H2,18,21,22,23)", "smiles": "Fc1ccc(NC(=O)NC(=O)c2nc3cc(Cl)ccc3[nH]2)cc1"}, {"compound_id": 3200218, "pref_name": "LYPRESSIN", "inchikey": "BJFIDCADFRDPIO-DZCXQCEKSA-N", "inchi": "InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29+,30+,31-,32-,33-,34+,35+/m0/s1", "smiles": "NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N1)C(=O)NCC(=O)N"}, {"compound_id": 3218059, "pref_name": "1-(4-NITROPHENYL)PIPERIDINE", "inchikey": "SGPLAXFUDTWHRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O2/c14-13(15)11-6-4-10(5-7-11)12-8-2-1-3-9-12/h4-7H,1-3,8-9H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N1CCCCC1"}, {"compound_id": 3250030, "pref_name": "(S)-(-)-MEXILETINE, 2-HYDROXYMETHYL", "inchikey": "XMJYSMLLWRQQAE-VIFPVBQESA-N", "inchi": "InChI=1S/C11H17NO2/c1-8-4-3-5-10(6-13)11(8)14-7-9(2)12/h3-5,9,13H,6-7,12H2,1-2H3/t9-/m0/s1", "smiles": "Cc1cccc(CO)c1OC[C@H](C)N"}, {"compound_id": 3437021, "pref_name": "2-(3-CHLORO-4-FLUOROPHENYLIMINO)-5-(4-HYDROXY-3-METHOXYBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "FGFINRQMHDVGNO-CHHVJCJISA-N", "inchi": "InChI=1S/C17H12ClFN2O3S/c1-24-14-6-9(2-5-13(14)22)7-15-16(23)21-17(25-15)20-10-3-4-12(19)11(18)8-10/h2-8,22H,1H3,(H,20,21,23)/b15-7-", "smiles": "COc1cc(\\C=C\\2/S\\C(=N\\c3ccc(F)c(Cl)c3)\\NC2=O)ccc1O"}, {"compound_id": 3242018, "pref_name": "1-(MORPHOLINOCARBONYLMETHYL)PIPERAZINE", "inchikey": "LISKJKUMLVQGKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N3O2/c14-10(13-5-7-15-8-6-13)9-12-3-1-11-2-4-12/h11H,1-9H2", "smiles": "O=C(CN1CCNCC1)N1CCOCC1"}, {"compound_id": 3225676, "pref_name": "PENTABROMOCHLOROCYCLOHEXANE", "inchikey": "UZOSVZSBPTTWIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Br5Cl/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H", "smiles": "ClC1C(Br)C(Br)C(Br)C(Br)C1Br"}, {"compound_id": 3248853, "pref_name": "3-CHLORO-2-(4-NITROPHENOXY)TOLUENE", "inchikey": "NQQNPPIIAMHQFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNO3/c1-9-3-2-4-12(14)13(9)18-11-7-5-10(6-8-11)15(16)17/h2-8H,1H3", "smiles": "Cc1cccc(Cl)c1Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3238036, "pref_name": "ACTINORHODIN", "inchikey": "VTIKDEXOEJDMJP-WYUUTHIRSA-N", "inchi": "InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1", "smiles": "C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)C(=O)c3c(cc(c(c3C2=O)O)c4cc(c5c(c4O)C(=O)C6=C(C5=O)C[C@H](O[C@@H]6C)CC(=O)O)O)O"}, {"compound_id": 3240184, "pref_name": "1,2-BIS(ETHYLSULPHONYL)ETHANE", "inchikey": "JCKAPFIQSHKDSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O4S2/c1-3-11(7,8)5-6-12(9,10)4-2/h3-6H2,1-2H3", "smiles": "CCS(=O)(=O)CCS(=O)(=O)CC"}, {"compound_id": 3225989, "pref_name": "N-ACETYL-N-(2-METHYLPROPYL)ACETAMIDE", "inchikey": "WQJBTSUJPQKSOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO2/c1-6(2)5-9(7(3)10)8(4)11/h6H,5H2,1-4H3", "smiles": "CC(C)CN(C(=O)C)C(=O)C"}, {"compound_id": 3225730, "pref_name": "SODIUM 5-[[9,10-DIHYDRO-9,10-DIOXO-4-[(3,3,5-TRIMETHYLCYCLOHEXYL)AMINO]-1-ANTHRYL]AMINO]-2-ETHOXYBENZENESULPHONATE", "inchikey": "ILMFZRGAFXBIQD-UHFFFAOYSA-M", "inchi": "InChI=1/C31H34N2O6S.Na/c1-5-39-25-13-10-19(15-26(25)40(36,37)38)32-23-11-12-24(33-20-14-18(2)16-31(3,4)17-20)28-27(23)29(34)21-8-6-7-9-22(21)30(28)35;/h6-13,15,18,20,32-33H,5,14,16-17H2,1-4H3,(H,36,37,38);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(OCC)C(=C4)S(=O)(=O)[O-])C13)NC5CC(C)CC(C)(C)C5"}, {"compound_id": 3198439, "pref_name": "METHYL 2,3-DIBROMOPROPIONATE", "inchikey": "ROXQOUUAPQUMLN-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H6Br2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3/t3-/m1/s1", "smiles": "COC(=O)C(Br)CBr"}, {"compound_id": 3439865, "pref_name": "S-(2,3,4,5,6-PENTABROMOBENZYL)ISOTHIOURONIUM BROMIDE", "inchikey": "QCERKGFUZBNZFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Br5N2S.BrH/c9-3-2(1-16-8(14)15)4(10)6(12)7(13)5(3)11;/h1H2,(H3,14,15);1H", "smiles": "Br.NC(=N)SCc1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3250036, "pref_name": "1,1'-ETHYLENEBIS[3-METHYLPIPERIDINE]", "inchikey": "YAFHICXFCISWPA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28N2/c1-13-5-3-7-15(11-13)9-10-16-8-4-6-14(2)12-16/h13-14H,3-12H2,1-2H3", "smiles": "N1(CCN2CCCC(C)C2)CCCC(C)C1"}, {"compound_id": 3220366, "pref_name": "NERITALOSIDE", "inchikey": "UZQOZJNEDXAJEZ-VZJXLKLWSA-N", "inchi": "InChI=1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16-,19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30+,31-,32+/m1/s1", "smiles": "C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O"}, {"compound_id": 3214309, "pref_name": "12-METHYL-2,3,4,4A,5,6-HEXAHYDRO-1H-5,10B-PROPANO-1,7-PHENANTHROLINE (LYCODINE)", "inchikey": "JJPMUZRSJKMFRK-OQMKEHIESA-N", "inchi": "InChI=1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/t11-,12+,13-,16-/m1/s1", "smiles": "C[C@@H]1C[C@H]2CC3=C(C=CC=N3)[C@@]4(C1)[C@@H]2CCCN4"}, {"compound_id": 3204264, "pref_name": "2-BROMO-5-NITROTOLUENE", "inchikey": "HIMGPQVBNICCGL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6BrNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3", "smiles": "O=[N+]([O-])C1=CC=C(Br)C(=C1)C"}, {"compound_id": 3446832, "pref_name": "2-CHLORO-BENZOIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER", "inchikey": "QHJMNXNCJBZHIC-GFXWHGLYSA-N", "inchi": "InChI=1S/C33H23ClN2O7/c1-39-27-11-16(10-24-30(27)36-23-9-5-4-8-22(23)35-24)28-18-12-25-26(42-15-41-25)13-19(18)31(20-14-40-33(38)29(20)28)43-32(37)17-6-2-3-7-21(17)34/h2-13,20,28-29,31H,14-15H2,1H3/t20-,28+,29-,31+/m0/s1", "smiles": "COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](OC(=O)c6ccccc6Cl)c7cc8OCOc8cc47"}, {"compound_id": 3233492, "pref_name": "3-METHYL-2-PHENYLPIPERIDINE", "inchikey": "CMBKSSTVLPZMFL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17N/c1-10-6-5-9-13-12(10)11-7-3-2-4-8-11/h2-4,7-8,10,12-13H,5-6,9H2,1H3", "smiles": "C=1C=CC(=CC1)C2NCCCC2C"}, {"compound_id": 3209170, "pref_name": "4-CYCLOHEXYL-2-METHYL-2-BUTANOL", "inchikey": "KZZASWGRLOTITL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h10,12H,3-9H2,1-2H3", "smiles": "CC(C)(O)CCC1CCCCC1"}, {"compound_id": 3259011, "pref_name": "2-DEOXYRIBOSE 1-PHOSPHATE", "inchikey": "KBDKAJNTYKVSEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)", "smiles": "OCC1OC(CC1O)O[P](O)(O)=O"}, {"compound_id": 3194308, "pref_name": "1-NAPHTHALENOL, 5,8-DICHLORO-", "inchikey": "KEGNUIZNBCHWLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2O/c11-7-4-5-8(12)10-6(7)2-1-3-9(10)13/h1-5,13H", "smiles": "Oc1cccc2c(Cl)ccc(Cl)c12"}, {"compound_id": 2319067, "pref_name": "DIBUCAINE", "inchikey": "PUFQVTATUTYEAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)", "smiles": "CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1"}, {"compound_id": 3227698, "pref_name": "DISODIUM 4-HYDROXY-3-[[4'-[(4-HYDROXYPHENYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "OFKCIIAGMLXFAK-UHFFFAOYSA-L", "inchi": "InChI=1/C30H24N4O8S2.2Na/c1-17-13-19(3-11-26(17)32-31-22-5-7-23(35)8-6-22)20-4-12-27(18(2)14-20)33-34-29-28(44(40,41)42)16-21-15-24(43(37,38)39)9-10-25(21)30(29)36;;/h3-16,35-36H,1-2H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(C=C3C)C4=CC=C(N=NC5=CC=C(O)C=C5)C(=C4)C)C2O)S(=O)(=O)[O-]"}, {"compound_id": 3426623, "pref_name": "PIPERAZINE-N1,N4-BIS-BENZAMIDINE ", "inchikey": "GFDIGDWACCJVOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N6/c19-17(20)13-1-5-15(6-2-13)23-9-11-24(12-10-23)16-7-3-14(4-8-16)18(21)22/h1-8H,9-12H2,(H3,19,20)(H3,21,22)", "smiles": "NC(=N)c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)C(=N)N"}, {"compound_id": 3249677, "pref_name": "(1R,3R,4S)-N-P-BENZENEACETONITRILE-MENTHANECARBOXAMIDE", "inchikey": "FPJRGEOLQICYQZ-FHLIZLRMSA-N", "inchi": "InChI=1S/C19H26N2O/c1-13(2)17-9-4-14(3)12-18(17)19(22)21-16-7-5-15(6-8-16)10-11-20/h5-8,13-14,17-18H,4,9-10,12H2,1-3H3,(H,21,22)/t14-,17+,18-/m1/s1", "smiles": "C[C@@H]1CC[C@H]([C@@H](C1)C(=O)NC2=CC=C(C=C2)CC#N)C(C)C"}, {"compound_id": 3426700, "pref_name": "PARABEN", "inchikey": "FJKROLUGYXJWQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)", "smiles": "OC(=O)c1ccc(O)cc1"}, {"compound_id": 3205866, "pref_name": "SODIUM 5(OR 8)-AMINO-8(OR 5)-[(2-CHLOROPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "TWPWJABCQICZJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O3S/c17-13-3-1-2-4-16(13)20-19-15-8-7-14(18)11-6-5-10(9-12(11)15)24(21,22)23/h1-9H,18H2,(H,21,22,23)", "smiles": "[Na+].Nc1ccc(N=Nc2ccccc2Cl)c3cc(ccc13)[S]([O-])(=O)=O"}, {"compound_id": 3249988, "pref_name": "N,N'-(2,5-DIMETHYL-1,4-PHENYLENE)BIS(3-OXOBUTYRAMIDE)", "inchikey": "NPISXGVUUHHCHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O4/c1-9-5-14(18-16(22)8-12(4)20)10(2)6-13(9)17-15(21)7-11(3)19/h5-6H,7-8H2,1-4H3,(H,17,21)(H,18,22)", "smiles": "CC(=O)CC(=O)Nc1cc(C)c(NC(=O)CC(C)=O)cc1C"}, {"compound_id": 3255479, "pref_name": "PERFLUOROMETHYL VINYL ETHER", "inchikey": "CSJWOWRPMBXQLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F10O/c7-1(5(11,12)13)3(9)17-4(10)2(8)6(14,15)16", "smiles": "FC(OC(F)=C(F)C(F)(F)F)=C(F)C(F)(F)F"}, {"compound_id": 3440823, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(4-ISOPROPOXYPHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "YJSWZQWJVNROCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClFN3OS/c1-13(2)29-16-10-8-15(9-11-16)19-12-14(3)21(30-19)23-26-22(27-28(23)4)20-17(24)6-5-7-18(20)25/h5-13H,1-4H3", "smiles": "CC(C)Oc1ccc(cc1)c2cc(C)c(s2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3428844, "pref_name": "2-(4-((3-BUTYL-5-(3-CARBOXYBENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "ZEWYRKQVLOPFOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N4O5S/c1-2-3-11-25-31-32-29(39-18-20-7-6-8-21(16-20)27(35)36)33(25)17-19-12-14-22(15-13-19)30-26(34)23-9-4-5-10-24(23)28(37)38/h4-10,12-16H,2-3,11,17-18H2,1H3,(H,30,34)(H,35,36)(H,37,38)", "smiles": "CCCCc1nnc(SCc2cccc(c2)C(=O)O)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3216347, "pref_name": "5-HYDROXY-11-METHYL-2-(2-METHYLOXIRAN-2-YL)-1,11-DIHYDROFURO[2,3-C]ACRIDIN-6(2H)-ONE", "inchikey": "YXQGLAPCZDYVLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO4/c1-19(9-23-19)15-7-11-14(24-15)8-13(21)16-17(11)20(2)12-6-4-3-5-10(12)18(16)22/h3-6,8,15,21H,7,9H2,1-2H3", "smiles": "CC1(CO1)C2CC3=C4C(=C(C=C3O2)O)C(=O)C5=CC=CC=C5N4C"}, {"compound_id": 3218386, "pref_name": "N,N'''-1,16-HEXADECANEDIYLBISGUANIDINE DIHYDROCHLORIDE", "inchikey": "VJKDNPJAEKEOSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H40N6/c19-17(20)23-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24-18(21)22/h1-16H2,(H4,19,20,23)(H4,21,22,24)", "smiles": "[Cl-].[Cl-].NC([NH3+])=NCCCCCCCCCCCCCCCCN=C(N)[NH3+]"}, {"compound_id": 3199957, "pref_name": "3-METHOXYBUTYL ACETATE", "inchikey": "QMYGFTJCQFEDST-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3", "smiles": "COC(C)CCOC(C)=O"}, {"compound_id": 3231610, "pref_name": "DIMETHYL[(9Z)-OCTADEC-9-EN-1-YL]AMINE OXIDE", "inchikey": "QCTZUSWOKFCWNB-QXMHVHEDSA-N", "inchi": "InChI=1S/C20H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)22/h11-12H,4-10,13-20H2,1-3H3/b12-11-", "smiles": "CCCCCCCCC=C/CCCCCCCC[N+](C)(C)[O-]"}, {"compound_id": 3219317, "pref_name": "3-METHYLHEPTANE", "inchikey": "LAIUFBWHERIJIH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3", "smiles": "CCCCC(C)CC"}, {"compound_id": 3458276, "pref_name": "8-ACETOXY-3,13,16-TRIHYDROXY-1,6,15-TRIMETHOXY-4-(METHOXYMETHYL)-20-METHYLACONITAN-14-YL BENZOATE", "inchikey": "FGEQLIZIOKTHQM-QLWUPROESA-N", "inchi": "InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,26(37)28(33)43-6)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22-,23+,24-,25?,26+,27-,28+,30+,31+,32+,33-/m1/s1", "smiles": "COC[C@]12CN(C)C3[C@H]4[C@H](OC)[C@H]1[C@@]3([C@H](C[C@H]2O)OC)[C@@H]5C[C@]6(O)[C@@H](O)[C@H](OC)[C@@]4(OC(=O)C)[C@H]5[C@H]6OC(=O)c7ccccc7"}, {"compound_id": 3258107, "pref_name": "1-(DODECYLAMINO)PROPAN-2-OL", "inchikey": "QZOMSYGNYBDMCH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15(2)17/h15-17H,3-14H2,1-2H3", "smiles": "OC(C)CNCCCCCCCCCCCC"}, {"compound_id": 3427397, "pref_name": "2-CYANO-7-METHOXY-BENZOFURAN-4-CARBOXYLIC ACID (3,5-DICHLORO-PYRIDIN-4-YL)-AMIDE ", "inchikey": "ATETVUDHVLJVIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Cl2N3O3/c1-23-13-3-2-9(10-4-8(5-19)24-15(10)13)16(22)21-14-11(17)6-20-7-12(14)18/h2-4,6-7H,1H3,(H,20,21,22)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3cc(oc13)C#N"}, {"compound_id": 3240933, "pref_name": "5-[(2-BROMOPHENYL)METHYL]OXAZOLIDIN-2-ONE", "inchikey": "WEELDJDMRQTFIE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10BrNO2/c11-9-4-2-1-3-7(9)5-8-6-12-10(13)14-8/h1-4,8H,5-6H2,(H,12,13)", "smiles": "O=C1OC(CN1)CC=2C=CC=CC2Br"}, {"compound_id": 3433886, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(4-ISOPROPYL-BENZYLIDENE)-HYDRAZIDE", "inchikey": "WXKWTDXYVNLLQH-FSJBWODESA-N", "inchi": "InChI=1S/C22H24N4O2/c1-5-26-13-19(20(27)18-11-6-15(4)24-21(18)26)22(28)25-23-12-16-7-9-17(10-8-16)14(2)3/h6-14H,5H2,1-4H3,(H,25,28)/b23-12+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccc(cc2)C(C)C)C(=O)c3ccc(C)nc13"}, {"compound_id": 3249791, "pref_name": "2,2'-BIPYRIDINE, 6,6'-DIMETHYL-", "inchikey": "OHJPGUSXUGHOGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12/h3-8H,1-2H3", "smiles": "Cc1cccc(n1)c1cccc(C)n1"}, {"compound_id": 3235752, "pref_name": "OLEIC ACID, TETRAESTER WITH DECAGLYCEROL", "inchikey": "NGHUOSKIZOQGBY-PMDAXIHYSA-N", "inchi": "InChI=1S/C102H190O25/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-99(111)124-87-97(126-101(113)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)85-122-83-95(109)81-120-79-93(107)77-118-75-91(105)73-116-71-89(103)69-115-70-90(104)72-117-74-92(106)76-119-78-94(108)80-121-82-96(110)84-123-86-98(127-102(114)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)88-125-100(112)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,89-98,103-110H,5-32,41-88H2,1-4H3/b37-33-,38-34-,39-35-,40-36-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCC(COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(COC(=O)CCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3226664, "pref_name": "4-AMINO-5-HYDROXY-6-[[4'-[(4-HYDROXYPHENYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "VNZFMWKUROCPRU-UHFFFAOYSA-N", "inchi": "InChI=1/C36H28N8O10S2/c1-19-15-21(3-13-28(19)40-38-25-7-11-27(45)12-8-25)22-4-14-29(20(2)16-22)41-43-35-31(56(52,53)54)18-23-17-30(55(49,50)51)34(33(37)32(23)36(35)46)42-39-24-5-9-26(10-6-24)44(47)48/h3-18,45-46H,37H2,1-2H3,(H,49,50,51)(H,52,53,54)", "smiles": "O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(O)=C(N=NC4=CC=C(C=C4C)C=5C=CC(N=NC6=CC=C(O)C=C6)=C(C5)C)C(=CC3=CC2S(=O)(=O)O)S(=O)(=O)O)C=C1"}, {"compound_id": 3436464, "pref_name": "2-[2-(4-PHENYLPIPERAZIN-1-YL)ETHOXY]BENZAMIDE", "inchikey": "BMMOCGBUBQZKHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O2/c20-19(23)17-8-4-5-9-18(17)24-15-14-21-10-12-22(13-11-21)16-6-2-1-3-7-16/h1-9H,10-15H2,(H2,20,23)", "smiles": "NC(=O)c1ccccc1OCCN2CCN(CC2)c3ccccc3"}, {"compound_id": 3237206, "pref_name": "NICOTINIC ACID ADENINE DINUCLEOTIDE", "inchikey": "SENPVEZBRZQVST-HISDBWNOSA-N", "inchi": "InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1", "smiles": "O=C(O)c1ccc[n+](c1)C2OC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O"}, {"compound_id": 3204557, "pref_name": "3 - ETHYL UNDECANE", "inchikey": "NJDOLAPZCLPAHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28/c1-4-7-8-9-10-11-12-13(5-2)6-3/h13H,4-12H2,1-3H3", "smiles": "CCCCCCCCC(CC)CC"}, {"compound_id": 3258522, "pref_name": "DIETHYL SUBERATE", "inchikey": "PEUGOJXLBSIJQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-10H2,1-2H3", "smiles": "CCOC(=O)CCCCCCC(=O)OCC"}, {"compound_id": 3223549, "pref_name": "SODIUM 2-(HEXADECYLOXY)-5-[7-[(1-PHENYL-1H-TETRAZOL-5-YL)THIO]-7H-1,2,4-TRIAZOLO[3,4-B][1,3,4]THIADIAZIN-6-YL]BENZENESULPHONATE", "inchikey": "PBEBYNCXTMVYLQ-UHFFFAOYSA-M", "inchi": "InChI=1/C33H44N8O4S3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-45-28-22-21-26(24-29(28)48(42,43)44)30-31(46-32-35-34-25-40(32)37-30)47-33-36-38-39-41(33)27-19-16-15-17-20-27;/h15-17,19-22,24-25,31H,2-14,18,23H2,1H3,(H,42,43,44);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=C(C=CC1OCCCCCCCCCCCCCCCC)C2=NN3C=NN=C3SC2SC4=NN=NN4C=5C=CC=CC5"}, {"compound_id": 3234891, "pref_name": "SODIUM 3-[2-(4,5-DIHYDRO-2-OCTYL-1H-IMIDAZOL-1-YL)ETHOXY]PROPIONATE", "inchikey": "ZNFTWFNXQBAHJI-UHFFFAOYSA-M", "inchi": "InChI=1/C16H30N2O3.Na/c1-2-3-4-5-6-7-8-15-17-10-11-18(15)12-14-21-13-9-16(19)20;/h2-14H2,1H3,(H,19,20);/q;+1/p-1", "smiles": "[Na+].O=C([O-])CCOCCN1C(=NCC1)CCCCCCCC"}, {"compound_id": 3211019, "pref_name": "1-(ALLYLOXY)DECANE", "inchikey": "DOUNTOLJWLULAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-3-5-6-7-8-9-10-11-13-14-12-4-2/h4H,2-3,5-13H2,1H3", "smiles": "CCCCCCCCCCOCC=C"}, {"compound_id": 3230483, "pref_name": "ISOHEXYL LAURATE", "inchikey": "HKJSIRGFHAJVGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-4-6-8-9-10-11-12-13-14-16-18(19)20-17(3)15-7-5-2/h17H,4-16H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)OC(C)CCCC"}, {"compound_id": 3236968, "pref_name": "1-METHYL-1-(4-METHYL-3-CYCLOHEXEN-1-YL)ETHYL OCTANOATE", "inchikey": "UPGAHZUAKBEVCT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H32O2/c1-5-6-7-8-9-10-17(19)20-18(3,4)16-13-11-15(2)12-14-16/h11,16H,5-10,12-14H2,1-4H3", "smiles": "O=C(OC(C)(C)C1CC=C(C)CC1)CCCCCCC"}, {"compound_id": 3452063, "pref_name": "2-AMINO-4-(5-CHLOROTHIOPHEN-2-YL)-7-METHYL-5-OXO-4H,5H-PYRANO[4, 3-B]PYRAN-3-CARBONITRILE", "inchikey": "LIEITAIFBIIEEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClN2O3S/c1-6-4-8-12(14(18)19-6)11(7(5-16)13(17)20-8)9-2-3-10(15)21-9/h2-4,11H,17H2,1H3", "smiles": "CC1=CC2=C(C(C(=C(N)O2)C#N)c3ccc(Cl)s3)C(=O)O1"}, {"compound_id": 3439501, "pref_name": "[4,5-DIHYDRO-3-(NAPHTH-2-YL)-5-(FURAN-2-YL)-1H-PYRAZOL-1-YL]-ETHANONE", "inchikey": "WARMJOGXKSJRST-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O2/c22-10-9-21-18(19-6-3-11-23-19)13-17(20-21)16-8-7-14-4-1-2-5-15(14)12-16/h1-8,10-12,18H,9,13H2", "smiles": "O=CCN1N=C(CC1c2occc2)c3ccc4ccccc4c3"}, {"compound_id": 3442749, "pref_name": "5,7-BIS(P-METHYLPHENYL)-4,4-DIMETHYL-4,5,6,7-TETRAHYDROPYRIDINO[3,4-D]-1,2,3-THIADIAZOLES", "inchikey": "XDJIYQAXBWUUGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3S/c1-13-5-9-15(10-6-13)17-18-20(23-24-25-18)21(3,4)19(22-17)16-11-7-14(2)8-12-16/h5-12,17,19,22H,1-4H3", "smiles": "Cc1ccc(cc1)C2NC(c3ccc(C)cc3)C(C)(C)c4nnsc24"}, {"compound_id": 3230896, "pref_name": "OCT-1-EN-3-ONE", "inchikey": "KLTVSWGXIAYTHO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3", "smiles": "O=C(C=C)CCCCC"}, {"compound_id": 3436278, "pref_name": "N,N-DIMETHYL-4[3-(PYRIDIN-3-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]BENZENAMINE", "inchikey": "PNUDEVGFPFIVRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4/c1-20(2)14-7-5-12(6-8-14)15-10-16(19-18-15)13-4-3-9-17-11-13/h3-9,11,15,18H,10H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2)c3cccnc3"}, {"compound_id": 3455293, "pref_name": "3-(BIPHENYL-2-YLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "JIPVFHCDSUBFJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17F3N2O/c1-16-14-21(18-10-7-11-19(15-18)24(25,26)27)23(29-28-16)30-22-13-6-5-12-20(22)17-8-3-2-4-9-17/h2-15H,1H3", "smiles": "Cc1cc(c(Oc2ccccc2c3ccccc3)nn1)c4cccc(c4)C(F)(F)F"}, {"compound_id": 3214423, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 2-ETHOXYETHYL ESTER", "inchikey": "VUPZFTKJJOGXIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)25-21-20-24-4-2/h11-12H,3-10,13-21H2,1-2H3/b12-11-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OCCOCC"}, {"compound_id": 3452983, "pref_name": "N-(6-FLUORO-BENZOTHIAZOL-2-YL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "CZTPLTVNZSRQHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11FN4O4S2/c21-11-5-6-13-15(8-11)31-19(22-13)23-16(26)9-30-20-25-24-17(29-20)12-7-10-3-1-2-4-14(10)28-18(12)27/h1-8H,9H2,(H,22,23,26)", "smiles": "Fc1ccc2nc(NC(=O)CSc3oc(nn3)C4=Cc5ccccc5OC4=O)sc2c1"}, {"compound_id": 2322430, "pref_name": "NESOLICAFTOR", "inchikey": "XPEHHUISIBFLHX-RAIGVLPGSA-N", "inchi": "InChI=1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12-,13-/m1/s1", "smiles": "C[C@@H](O)c1nnc([C@H]2C[C@H](NC(=O)c3cc(-c4ccccc4)no3)C2)o1"}, {"compound_id": 3451424, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-[(2-CHLOROPHENYL))METHYLENE]PROPANEHYDRAZIDE", "inchikey": "PZCINLVHKGPQIO-AFUMVMLFSA-N", "inchi": "InChI=1S/C22H18ClFN2O/c1-15(22(27)26-25-14-18-9-5-6-10-20(18)23)17-11-12-19(21(24)13-17)16-7-3-2-4-8-16/h2-15H,1H3,(H,26,27)/b25-14+", "smiles": "CC(C(=O)N\\N=C\\c1ccccc1Cl)c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3241616, "pref_name": "CINUPERONE", "inchikey": "YLCFZLMWTUMGKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24FN3O/c24-21-9-7-18(8-10-21)22(28)6-3-11-26-12-14-27(15-13-26)23-16-19-4-1-2-5-20(19)17-25-23/h1-2,4-5,7-10,16-17H,3,6,11-15H2", "smiles": "Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3cc4ccccc4cn3"}, {"compound_id": 3212256, "pref_name": "CIS-11-EICOSENAMIDE", "inchikey": "LBHQTVBKPMHICN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H2,21,22)", "smiles": "CCCCCCCCC=CCCCCCCCCCC(N)=O"}, {"compound_id": 3456715, "pref_name": "1,1,1-TRIFLUORO-3-(HEXADECYLTHIO)PROPAN-2-ONE", "inchikey": "VHTGFIQRJRTIGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H35F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-18(23)19(20,21)22/h2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCCSCC(=O)C(F)(F)F"}, {"compound_id": 3449727, "pref_name": "2-(4-(3,5-DIMETHYLPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "VNCBMMLGXJPFJS-DJKKODMXSA-N", "inchi": "InChI=1S/C18H21NO3/c1-4-21-19-9-10-20-16-5-7-17(8-6-16)22-18-12-14(2)11-15(3)13-18/h5-9,11-13H,4,10H2,1-3H3/b19-9+", "smiles": "CCO\\N=C\\COc1ccc(Oc2cc(C)cc(C)c2)cc1"}, {"compound_id": 3454761, "pref_name": "(E)-METHYL 2-(2-((2-(3-CHLORO-2-METHYLPHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "UNALKMVNCXBKGI-GHRIWEEISA-N", "inchi": "InChI=1S/C24H21ClF3N3O4/c1-14-18(25)9-6-10-19(14)29-23-30-20(24(26,27)28)11-21(31-23)35-12-15-7-4-5-8-16(15)17(13-33-2)22(32)34-3/h4-11,13H,12H2,1-3H3,(H,29,30,31)/b17-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3cccc(Cl)c3C)n2)C(F)(F)F"}, {"compound_id": 3447681, "pref_name": "3-(2-CHLOROPHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "ULLXSPMTOMSUHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClNO3/c1-7(2)10-11(15)14(12(16)17-10)9-6-4-3-5-8(9)13/h3-6H,1-2H3", "smiles": "CC(=C1OC(=O)N(C1=O)c2ccccc2Cl)C"}, {"compound_id": 3261924, "pref_name": "N,N,N',N'-TETRA(2-HYDROXY-3-METHACRYLOXY (OR BUTOXY OR PHENOXY))PROPYL-1,3-BIS(AMINOMETHYL)CYCLOHEXANE", "inchikey": "PIOFJVSXOWAERH-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H58N2O12/c1-23(2)33(43)47-19-29(39)15-37(16-30(40)20-48-34(44)24(3)4)13-27-10-9-11-28(12-27)14-38(17-31(41)21-49-35(45)25(5)6)18-32(42)22-50-36(46)26(7)8/h27-32,39-42H,1,3,5,7,9-22H2,2,4,6,8H3", "smiles": "CC(=C)C(=O)OCC(CN(CC1CCCC(C1)CN(CC(COC(=O)C(=C)C)O)CC(COC(=O)C(=C)C)O)CC(COC(=O)C(=C)C)O)O"}, {"compound_id": 3220132, "pref_name": "MC-(H2)YA", "inchikey": "YEHMHZLOSXGLLR-NMBLAQOHSA-N", "inchi": "InChI=1S/C49H67N7O13/c1-26(23-27(2)39(69-9)25-33-13-11-10-12-14-33)15-20-36-28(3)42(59)53-37(48(65)66)21-22-40(58)56(8)32(7)46(63)51-31(6)45(62)54-38(24-34-16-18-35(57)19-17-34)47(64)55-41(49(67)68)29(4)43(60)50-30(5)44(61)52-36/h10-18,20,23,27-31,35-39,41,57H,7,19,21-22,24-25H2,1-6,8-9H3,(H,50,60)(H,51,63)(H,52,61)(H,53,59)(H,54,62)(H,55,64)(H,65,66)(H,67,68)/b20-15+,26-23+/t27-,28-,29-,30-,31+,35-,36-,37+,38-,39-,41+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](C)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC3=CC[C@@H](O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3222885, "pref_name": "(1H,1H-PERFLUORO-14-METHYLPENTADECYL)OXIRANE", "inchikey": "FPGGDOYJDKTVNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H5F31O/c19-4(20,1-3-2-50-3)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)15(40,41)13(36,37)11(32,33)9(28,29)7(24,25)5(21,17(44,45)46)18(47,48)49/h3H,1-2H2", "smiles": "C(C1OC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)F"}, {"compound_id": 3193916, "pref_name": "SODIUM 7-[(3-AMINOBENZOYL)AMINO]-3-[(2,4-DIMETHYLPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "GSAWRBJCZDOLLM-UHFFFAOYSA-M", "inchi": "InChI=1/C25H22N4O5S.Na/c1-14-6-9-21(15(2)10-14)28-29-23-22(35(32,33)34)13-17-12-19(7-8-20(17)24(23)30)27-25(31)16-4-3-5-18(26)11-16;/h3-13,30H,26H2,1-2H3,(H,27,31)(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(C=C3C)C)C2O)S(=O)(=O)[O-])C=4C=CC=C(N)C4"}, {"compound_id": 3233082, "pref_name": "(1-BROMOCYCLOPENTYL)-2-THIENYL KETONE", "inchikey": "ZUMUBEYQNBPOND-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrOS/c11-10(5-1-2-6-10)9(12)8-4-3-7-13-8/h3-4,7H,1-2,5-6H2", "smiles": "BrC1(CCCC1)C(=O)C1=CC=CS1"}, {"compound_id": 3446437, "pref_name": "4-PHENYL-2,7-BIS(2-(PIPERAZIN-1-YL)ETHYL)-1,8-NAPHTHYRIDINE", "inchikey": "JPZPRMSOSSEMKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34N6/c1-2-4-21(5-3-1)25-20-23(9-15-32-18-12-28-13-19-32)30-26-24(25)7-6-22(29-26)8-14-31-16-10-27-11-17-31/h1-7,20,27-28H,8-19H2", "smiles": "C(Cc1ccc2c(cc(CCN3CCNCC3)nc2n1)c4ccccc4)N5CCNCC5"}, {"compound_id": 3213918, "pref_name": "CYCLOHEXYL METHACRYLATE", "inchikey": "OIWOHHBRDFKZNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h9H,1,3-7H2,2H3", "smiles": "CC(=C)C(=O)OC1CCCCC1"}, {"compound_id": 3450092, "pref_name": "5-[[4-(4-CHLOROBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "WYTKOYRFQXSZCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O3S/c18-12-5-3-11(4-6-12)16(22)23-13-7-1-10(2-8-13)9-14-15(21)20-17(24)19-14/h1-8,14H,9H2,(H2,19,20,21,24)", "smiles": "Clc1ccc(cc1)C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3432821, "pref_name": "3-(2-(4-NITROPHENYL)HYDRAZONO)INDOLIN-2-ONE ", "inchikey": "NUCUIOZKXRGHSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N4O3/c19-14-13(11-3-1-2-4-12(11)15-14)17-16-9-5-7-10(8-6-9)18(20)21/h1-8,16H,(H,15,17,19)", "smiles": "[O-][N+](=O)c1ccc(N\\N=C\\2/C(=O)Nc3ccccc23)cc1"}, {"compound_id": 3429801, "pref_name": "3,3'-((4-HYDROXY-3-METHOXYPHENYL)METHYLENE)BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "SSUJVYSOEKAFBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18O8/c1-32-19-12-13(10-11-16(19)27)20(21-23(28)14-6-2-4-8-17(14)33-25(21)30)22-24(29)15-7-3-5-9-18(15)34-26(22)31/h2-12,20,27-29H,1H3", "smiles": "COc1cc(ccc1O)C(C2=C(O)c3ccccc3OC2=O)C4=C(O)c5ccccc5OC4=O"}, {"compound_id": 3237473, "pref_name": "PIPERAZINE-1-PROPYLAMINE", "inchikey": "UVLSCMIEPPWCHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17N3/c8-2-1-5-10-6-3-9-4-7-10/h9H,1-8H2", "smiles": "NCCCN1CCNCC1"}, {"compound_id": 3212615, "pref_name": "[D-ASP3,THR7]MC\u2010RR", "inchikey": "IVVHVGUGWVJZKJ-VBYGUZBDSA-N", "inchi": "InChI=1S/C48H75N13O13/c1-25(22-26(2)36(74-6)23-30-12-8-7-9-13-30)16-17-31-27(3)40(65)59-34(45(70)71)18-19-37(63)61-39(29(5)62)44(69)55-28(4)41(66)58-33(15-11-21-54-48(51)52)43(68)60-35(46(72)73)24-38(64)56-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,26-29,31-36,39,62H,10-11,14-15,18-21,23-24H2,1-6H3,(H,55,69)(H,56,64)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,61,63)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,25-22+/t26-,27-,28+,29?,31-,32-,33-,34+,35+,36-,39?/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(C)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3449947, "pref_name": "ETHYL 4-((6-(BENZYLOXY)-2,2-DIMETHYL-2H-CHROMEN-7-YL)METHOXY)BENZOATE", "inchikey": "FQAGLVZUYWPABO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28O5/c1-4-30-27(29)21-10-12-24(13-11-21)31-19-23-17-26-22(14-15-28(2,3)33-26)16-25(23)32-18-20-8-6-5-7-9-20/h5-17H,4,18-19H2,1-3H3", "smiles": "CCOC(=O)c1ccc(OCc2cc3OC(C)(C)C=Cc3cc2OCc4ccccc4)cc1"}, {"compound_id": 3253605, "pref_name": "(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)CYCLOHEXAN-1-OL", "inchikey": "ZCYKVYLQRHEGPH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O/c1-14(2)12-7-10-15(14,3)13(11-12)16(17)8-5-4-6-9-16/h12-13,17H,4-11H2,1-3H3", "smiles": "OC1(CCCCC1)C2CC3CCC2(C)C3(C)C"}, {"compound_id": 3440421, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(4-BROMOPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "LANZSEKPJMBUIN-CIWDHGNMSA-N", "inchi": "InChI=1S/C27H23BrO5/c1-31-18-25(27(30)32-2)24-6-4-3-5-21(24)17-33-23-14-10-20(11-15-23)26(29)16-9-19-7-12-22(28)13-8-19/h3-16,18H,17H2,1-2H3/b16-9+,25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3ccc(Br)cc3"}, {"compound_id": 3218794, "pref_name": "1-ETHOXYETHYL ACETATE", "inchikey": "FAIARWOGQAQTPS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O3/c1-4-8-6(3)9-5(2)7/h6H,4H2,1-3H3", "smiles": "O=C(OC(OCC)C)C"}, {"compound_id": 3226047, "pref_name": "[S-(E)]-3,7-DIMETHYL-3,6-OCTADIEN-2-OL", "inchikey": "RJSWINAXCPBTMV-VQHVLOKHSA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)6-5-7-9(3)10(4)11/h6-7,10-11H,5H2,1-4H3/b9-7+", "smiles": "CC(O)C(/C)=C/CC=C(C)C"}, {"compound_id": 3204108, "pref_name": "2,6-DICHLORO-3-NITROTOLUENE", "inchikey": "WBNZUUIFTPNYRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3", "smiles": "Cc1c(Cl)ccc(c1Cl)[N+](=O)[O-]"}, {"compound_id": 3211565, "pref_name": "4-PROPYLPHENYL 4'-PROPYL[1,1'-BI(CYCLOHEXANE)]-4-CARBOXYLATE", "inchikey": "JHDGZPSFHYZDNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H38O2/c1-3-5-19-7-11-21(12-8-19)22-13-15-23(16-14-22)25(26)27-24-17-9-20(6-4-2)10-18-24/h9-10,17-19,21-23H,3-8,11-16H2,1-2H3/t19-,21+,22-,23-", "smiles": "CCCC1CCC(CC1)C1CCC(CC1)C(=O)OC1=CC=C(CCC)C=C1"}, {"compound_id": 3228803, "pref_name": "1-(2-THIENYL)PROPAN-1-ONE", "inchikey": "MFPZQZZWAMAHOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3", "smiles": "CCC(=O)c1cccs1"}, {"compound_id": 3202166, "pref_name": "N-DESALKYL-ITERACONAZOLE", "inchikey": "FBAPZOQKYAPBHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H30Cl2N8O4/c32-22-1-10-28(29(33)15-22)31(18-40-20-34-19-36-40)44-17-27(45-31)16-43-26-8-6-24(7-9-26)39-13-11-38(12-14-39)23-2-4-25(5-3-23)41-21-35-37-30(41)42/h1-10,15,19-21,27H,11-14,16-18H2,(H,37,42)", "smiles": "c1cc(c(cc1Cl)Cl)C1(Cn2cncn2)OCC(COc2ccc(cc2)N2CCN(CC2)c2ccc(cc2)n2cnnc2O)O1"}, {"compound_id": 3230965, "pref_name": "1-(4-CHLOROPHENOXY)-2-NITRO-4-(TRIFLUOROMETHYL)BENZENE", "inchikey": "GZFYZMCWQKTEEW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H7ClF3NO3/c14-9-2-4-10(5-3-9)21-12-6-1-8(13(15,16)17)7-11(12)18(19)20/h1-7H", "smiles": "O=[N+]([O-])C1=CC(=CC=C1OC2=CC=C(Cl)C=C2)C(F)(F)F"}, {"compound_id": 3244548, "pref_name": "ETHANONE, 2-BROMO-1-(4-CHLOROPHENYL)-", "inchikey": "FLAYZKKEOIAALB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrClO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2", "smiles": "Clc1ccc(cc1)C(=O)CBr"}, {"compound_id": 3213717, "pref_name": "4-(HYDROXYMETHYL)-4-METHYL-1-PHENYLPYRAZOLIDIN-3-ONE", "inchikey": "DSVIHYOAKPVFEH-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H14N2O2/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,12,15)/t11-/m0/s1", "smiles": "CC1(CO)CN(NC1=O)c1ccccc1"}, {"compound_id": 3456189, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-METHYL-7-NITRO-2,3-DIHYDRO-1H-PYRROLO[1,2-A]IMIDAZOL-6(5H)-ONE", "inchikey": "OIPZKKJVDIZNPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN4O3/c1-8-12(19)11(18(20)21)13-16(4-5-17(8)13)7-9-2-3-10(14)15-6-9/h2-3,6,8H,4-5,7H2,1H3", "smiles": "CC1N2CCN(Cc3ccc(Cl)nc3)C2=C(C1=O)[N+](=O)[O-]"}, {"compound_id": 3444740, "pref_name": "3-(4-HYDROXYPHENYL)-1-(PYRIDIN-4-YL)PROP-2-EN-1-ONE", "inchikey": "NTBHFVAUTUKRMT-ZZXKWVIFSA-N", "inchi": "InChI=1S/C14H11NO2/c16-13-4-1-11(2-5-13)3-6-14(17)12-7-9-15-10-8-12/h1-10,16H/b6-3+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2ccncc2)cc1"}, {"compound_id": 3443081, "pref_name": "4-(QUINAZOLIN-4-YLAMINO)BENZENESULFONAMIDE", "inchikey": "YHJYUIRVMVPFOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O2S/c15-21(19,20)11-7-5-10(6-8-11)18-14-12-3-1-2-4-13(12)16-9-17-14/h1-9H,(H2,15,19,20)(H,16,17,18)", "smiles": "NS(=O)(=O)c1ccc(Nc2ncnc3ccccc23)cc1"}, {"compound_id": 3195622, "pref_name": "R-1,C-2,C-3,C-4-CYCLOPENTANETETRACARBOXYLIC ACID", "inchikey": "WOSVXXBNNCUXMT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O8/c10-6(11)2-1-3(7(12)13)5(9(16)17)4(2)8(14)15/h2-5H,1H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)", "smiles": "O=C(O)C1CC(C(=O)O)C(C(=O)O)C1C(=O)O"}, {"compound_id": 3455070, "pref_name": "(1S,2S,5S,6R,7R,8R,9R,12R)-5,6,12-TRIS(ACETYLOXY)-8-(BENZOYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "POKBFFWANFAPGO-WTPDSDAWSA-N", "inchi": "InChI=1S/C34H38O12/c1-19(35)41-24-17-18-32(6,40)34-27(42-20(2)36)25(31(4,5)46-34)26(43-29(38)22-13-9-7-10-14-22)28(33(24,34)45-21(3)37)44-30(39)23-15-11-8-12-16-23/h7-16,24-28,40H,17-18H2,1-6H3/t24-,25+,26+,27+,28+,32-,33+,34-/m0/s1", "smiles": "CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c5ccccc5)[C@]12OC(=O)C)[C@H]3OC(=O)C"}, {"compound_id": 3238018, "pref_name": "4-(TRIFLUOROMETHOXY)ANISOLE", "inchikey": "NOAFZIOGGDPYKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7F3O2/c1-12-6-2-4-7(5-3-6)13-8(9,10)11/h2-5H,1H3", "smiles": "COc1ccc(OC(F)(F)F)cc1"}, {"compound_id": 3261428, "pref_name": "1-BENZYL-3-PIPERIDYL METHACRYLATE", "inchikey": "AMTKJHWIWZRTEY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H21NO2/c1-13(2)16(18)19-15-9-6-10-17(12-15)11-14-7-4-3-5-8-14/h3-5,7-8,15H,1,6,9-12H2,2H3", "smiles": "O=C(OC1CN(CC=2C=CC=CC2)CCC1)C(=C)C"}, {"compound_id": 3202616, "pref_name": "DICHLORPROP-P", "inchikey": "MZHCENGPTKEIGP-RXMQYKEDSA-N", "inchi": "InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m1/s1", "smiles": "C[C@@H](OC1=C(Cl)C=C(Cl)C=C1)C(O)=O"}, {"compound_id": 3454675, "pref_name": "(E)-2-(2-((3-CHLOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "OJOAUYNODLSHSR-CAPFRKAQSA-N", "inchi": "InChI=1S/C17H17ClN2O3/c1-19-17(21)16(20-22-2)15-9-4-3-6-12(15)11-23-14-8-5-7-13(18)10-14/h3-10H,11H2,1-2H3,(H,19,21)/b20-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(Cl)c2"}, {"compound_id": 3454500, "pref_name": "METHYL 2-((3-BUTYL-4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL(METHOXY)CARBAMATE", "inchikey": "SHKIKGWEDIILBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO6/c1-5-6-10-20-16(2)19-13-12-18(14-22(19)31-23(20)26)30-15-17-9-7-8-11-21(17)25(29-4)24(27)28-3/h7-9,11-14H,5-6,10,15H2,1-4H3", "smiles": "CCCCC1=C(C)c2ccc(OCc3ccccc3N(OC)C(=O)OC)cc2OC1=O"}, {"compound_id": 3231922, "pref_name": "3-BENZYL-1-METHYLTHIOUREA", "inchikey": "GDUBTTXVKWIAKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2S/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12)", "smiles": "CNC(=S)NCc1ccccc1"}, {"compound_id": 3249095, "pref_name": "UREA, CYCLOHEXYL-", "inchikey": "WUESWDIHTKHGQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O/c8-7(10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9,10)", "smiles": "NC(=O)NC1CCCCC1"}, {"compound_id": 3213850, "pref_name": "BENZENAMINE, 4-[(4-AMINOPHENYL)METHYL]-N-(1-METHYLETHYL)-", "inchikey": "OYZBHMQKSAYWAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-12(2)18-16-9-5-14(6-10-16)11-13-3-7-15(17)8-4-13/h3-10,12,18H,11,17H2,1-2H3", "smiles": "CC(C)Nc1ccc(Cc2ccc(N)cc2)cc1"}, {"compound_id": 3429371, "pref_name": "2-(PYRIDIN-4-YL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "UYWWLYCGNNCLKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)", "smiles": "c1ccc2[nH]c(nc2c1)c3ccncc3"}, {"compound_id": 3453453, "pref_name": "PENTYL 3-(4-CHLOROPHENYL)ACRYLATE", "inchikey": "AACZGTHPBFLRSS-JXMROGBWSA-N", "inchi": "InChI=1S/C14H17ClO2/c1-2-3-4-11-17-14(16)10-7-12-5-8-13(15)9-6-12/h5-10H,2-4,11H2,1H3/b10-7+", "smiles": "CCCCCOC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3242870, "pref_name": "2-ETHYLHEXANOIC ACID, NICKEL SALT", "inchikey": "UVPKUTPZWFHAHY-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H16O2.Ni/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2", "smiles": "[Ni+2].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-]"}, {"compound_id": 3251963, "pref_name": "ECHITAMINE", "inchikey": "AFJPGVUCVDCFPM-STAUQARGSA-N", "inchi": "InChI=1/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1", "smiles": "O=C(OC)C1(CO)C2C(=CC)C[N+]3(C)CCC41C=5C=CC=CC5NC43C(O)C2"}, {"compound_id": 3262030, "pref_name": "N-(3-CARBOXYPROPIONYL)-L-TYROSINE, 2'-ESTER WITH ADENOSINE CYCLIC 3',5'-(HYDROGEN PHOSPHATE)", "inchikey": "LAFZLPIELHLSEB-SWONRLGOSA-N", "inchi": "InChI=1S/C24H27N6O11P/c1-38-24(35)15(29-17(32)3-2-8-31)9-13-4-6-14(7-5-13)41-42(36,37)39-10-16-19(33)20(34)23(40-16)30-12-28-18-21(25)26-11-27-22(18)30/h2-8,11-12,15-16,19-20,23,33-34H,9-10H2,1H3,(H,29,32)(H,36,37)(H2,25,26,27)/b3-2+/t15-,16+,19+,20+,23+/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccc(O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)cc1)NC(=O)C=CC=O"}, {"compound_id": 3207169, "pref_name": "2-CHLORO-6-FLUOROBENZYLAMINE", "inchikey": "GVULSXIBCHPJEH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,4,10H2", "smiles": "FC1=CC=CC(Cl)=C1CN"}, {"compound_id": 3242728, "pref_name": "SODIUM P-[4,5-DIHYDRO-4-[(2-HYDROXY-5-METHYL-3-NITROPHENYL)AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "OJGQFVLZBNVKPQ-UHFFFAOYSA-M", "inchi": "InChI=1/C17H15N5O7S.Na/c1-9-7-13(16(23)14(8-9)22(25)26)18-19-15-10(2)20-21(17(15)24)11-3-5-12(6-4-11)30(27,28)29;/h3-8,15,23H,1-2H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC=2C=C(C=C(C2O)[N+](=O)[O-])C)C3=CC=C(C=C3)S(=O)(=O)[O-]"}, {"compound_id": 3214427, "pref_name": "(2,2,6,6-TETRAMETHYL-4-OXOPIPERIDIN-1-YL)OXIDANYL", "inchikey": "WSGDRFHJFJRSFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h5-6H2,1-4H3", "smiles": "CC1(C)CC(=O)CC(C)(C)N1[O]"}, {"compound_id": 3455075, "pref_name": "4-EPI-ETHIOSOLIDE", "inchikey": "USWKEJMURBWWQX-FSDSQADBSA-N", "inchi": "InChI=1S/C9H10O4/c1-3-5-6-4(2)8(10)13-7(6)9(11)12-5/h5-7H,2-3H2,1H3/t5-,6-,7-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@@H]2OC(=O)C(=C)[C@H]12"}, {"compound_id": 3447908, "pref_name": "5-ETHOXY-2-(PYRIDIN-4-YL)BENZO[D]THIAZOLE", "inchikey": "HFMBAZVLDMRXKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2OS/c1-2-17-11-3-4-13-12(9-11)16-14(18-13)10-5-7-15-8-6-10/h3-9H,2H2,1H3", "smiles": "CCOc1ccc2sc(nc2c1)c3ccncc3"}, {"compound_id": 3199197, "pref_name": "TERT-BUTYLPHENYL DIPHENYL PHOSPHATE", "inchikey": "VDIFKDMFGPIVCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H23O4P/c1-22(2,3)20-16-10-11-17-21(20)26-27(23,24-18-12-6-4-7-13-18)25-19-14-8-5-9-15-19/h4-17H,1-3H3", "smiles": "O=P(OC=1C=CC=CC1)(OC=2C=CC=CC2)OC=3C=CC=CC3C(C)(C)C"}, {"compound_id": 3446029, "pref_name": "2-(2-((E)-5-(4-HYDROXY-3-METHOXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETAMIDO)BENZAMIDE", 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"InChI=1S/C25H18N4O4S/c1-15-11-12-20-19(13-15)22(31)28(16-7-3-2-4-8-16)25(26-20)34-14-21(30)27-29-23(32)17-9-5-6-10-18(17)24(29)33/h2-13H,14H2,1H3,(H,27,30)", "smiles": "Cc1ccc2N=C(SCC(=O)NN3C(=O)c4ccccc4C3=O)N(C(=O)c2c1)c5ccccc5"}, {"compound_id": 3231082, "pref_name": "[1R-(1A,3A\u00df,4AR*,6AA,7AA,7BA)]-DECAHYDRO-1,7,7,7B-TETRAMETHYLCYCLOPROPA[5,6]NAPHTH[1,8A-B]OXIRENE", "inchikey": "UYPPHUAQDGUVKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-9-5-6-11-15(16-11)8-7-10-12(13(10,2)3)14(9,15)4/h9-12H,5-8H2,1-4H3", "smiles": "CC1CCC2OC23CCC4C(C4(C)C)C13C"}, {"compound_id": 3193242, "pref_name": "5-(1,5-DIMETHYLHEXYL)DIHYDROFURAN-2(3H)-ONE", "inchikey": "QHIZATOHFPWJAM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-9(2)5-4-6-10(3)11-7-8-12(13)14-11/h9-11H,4-8H2,1-3H3", "smiles": "O=C1OC(CC1)C(C)CCCC(C)C"}, {"compound_id": 3459253, "pref_name": "8-(4-METHYLPHENYL)-9,10-DIPHENYL-8H-PYRROLO[3,2-E][1,2,5]TRIAZINO[5,6-C]PYRIMIDIN-3-ONE", "inchikey": "PBXOKFIPZHOPGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N5O/c1-18-12-14-21(15-13-18)32-25(20-10-6-3-7-11-20)23(19-8-4-2-5-9-19)24-26(32)28-17-31-16-22(33)29-30-27(24)31/h2-15,17,24,26H,16H2,1H3,(H,29,33)", "smiles": "Cc1ccc(cc1)N2C3N=CN4CC(=O)NN=C4C3C(=C2c5ccccc5)c6ccccc6"}, {"compound_id": 3206830, "pref_name": "CYCLOHEXANAMINE, N-CYCLOHEXYL-N-[[(DIMETHYLAMINO)THIOXOMETHYL]THIO]-", "inchikey": "NOMIJAKZQLPTDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28N2S2/c1-16(2)15(18)19-17(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h13-14H,3-12H2,1-2H3", "smiles": "CN(C)C(=S)SN(C1CCCCC1)C1CCCCC1"}, {"compound_id": 3450782, "pref_name": "2-BENZYLIDENE-N'-((CYANOIMINO)METHYL)-N-METHYLHYDRAZINECARBOXIMIDAMIDE", "inchikey": "IXBOXBBKQOAKRJ-FRKPEAEDSA-N", "inchi": "InChI=1S/C11H12N6/c1-13-11(15-9-14-8-12)17-16-7-10-5-3-2-4-6-10/h2-7,9H,1H3,(H2,13,14,15,17)/b16-7+", "smiles": "CN\\C(=N/C=N/C#N)\\N\\N=C\\c1ccccc1"}, {"compound_id": 3244473, "pref_name": "1,1,2,4,4-PENTAFLUORO-3-(TRIFLUOROMETHYL)BUTA-1,3-DIENE", "inchikey": "GHWUXRFRFCNVJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F8/c6-2(4(9)10)1(3(7)8)5(11,12)13", "smiles": "FC(F)=C(F)C(=C(F)F)C(F)(F)F"}, {"compound_id": 3199023, "pref_name": "OCTADECA-9,12,15-TRIENOIC ACID", "inchikey": "DTOSIQBPPRVQHS-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)", "smiles": "OC(=O)CCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 2322212, "pref_name": "CARMEGLIPTIN", "inchikey": "GUYMHFIHHOEFOA-ZCPGHIKRSA-N", "inchi": "InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1", "smiles": "COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@@H](CF)CC3=O)CN1CC2"}, {"compound_id": 3210676, "pref_name": "1-(9-FLUORENYL)METHYL CHLOROFORMATE", "inchikey": "IRXSLJNXXZKURP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClO2/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2", "smiles": "ClC(=O)OCC1c2ccccc2c2c1cccc2"}, {"compound_id": 3193705, "pref_name": "N,N-DIMETHYL-2,2-DIPHENOXYACETAMIDE", "inchikey": "VAJOAIANUZSWJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO3/c1-17(2)15(18)16(19-13-9-5-3-6-10-13)20-14-11-7-4-8-12-14/h3-12,16H,1-2H3", "smiles": "CN(C)C(=O)C(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3238379, "pref_name": "2-[(8-AMINO-1-HYDROXY-3,6-DISULPHO-2-NAPHTHYL)AZO]NAPHTHALENE-1,5-DISULPHONIC ACID", "inchikey": "GAUPYFDEVHTURJ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H15N3O13S4/c21-13-8-10(37(25,26)27)6-9-7-16(39(31,32)33)18(19(24)17(9)13)23-22-14-5-4-11-12(20(14)40(34,35)36)2-1-3-15(11)38(28,29)30/h1-8,24H,21H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)", "smiles": "O=S(=O)(O)C1=CC(N)=C2C(O)=C(N=NC3=CC=C4C(C=CC=C4S(=O)(=O)O)=C3S(=O)(=O)O)C(=CC2=C1)S(=O)(=O)O"}, {"compound_id": 3258262, "pref_name": "ETHYL 4-ISOPROPYLPHENYLACETATE", "inchikey": "LFMYKNVKLMQSJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-4-15-13(14)9-11-5-7-12(8-6-11)10(2)3/h5-8,10H,4,9H2,1-3H3", "smiles": 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"pref_name": "OCTADECANAMIDE, N,N'-[1,2-ETHANEDIYLBIS(IMINO-2,1-ETHANEDIYL)]BIS-", "inchikey": "KWLJEKOMAZTKJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H86N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(47)45-39-37-43-35-36-44-38-40-46-42(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-40H2,1-2H3,(H,45,47)(H,46,48)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3224132, "pref_name": "1-[(2-PIPERAZIN-1-YLETHYL)AMINO]PROPAN-2-OL", "inchikey": "IFJMAOCMMIEGBE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H21N3O/c1-9(13)8-11-4-7-12-5-2-10-3-6-12/h9-11,13H,2-8H2,1H3", "smiles": "OC(C)CNCCN1CCNCC1"}, {"compound_id": 3205342, "pref_name": "NITROMIFENE", "inchikey": "MFKMXUFMHOCZHP-CYYJNZCTSA-N", "inchi": "InChI=1S/C27H28N2O4/c1-32-24-13-9-21(10-14-24)26(27(29(30)31)23-7-3-2-4-8-23)22-11-15-25(16-12-22)33-20-19-28-17-5-6-18-28/h2-4,7-16H,5-6,17-20H2,1H3/b27-26+", "smiles": 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"pref_name": "ROSUVASTATIN", "inchikey": "BPRHUIZQVSMCRT-VEUZHWNKSA-N", "inchi": "InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1", "smiles": "CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O"}, {"compound_id": 3247911, "pref_name": "2,5-DIMERCAPTO-1,3,4-THIADIAZOLE", "inchikey": "BIGYLAKFCGVRAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2N2S3/c5-1-3-4-2(6)7-1/h(H,3,5)(H,4,6)", "smiles": "C1(=S)NNC(=S)S1"}, {"compound_id": 2125043, "pref_name": "PRAZEPAM", "inchikey": "MWQCHHACWWAQLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2", "smiles": "O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1"}, {"compound_id": 3436902, "pref_name": "4-(3-(6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZIN-3-YL)BENZYL)MORPHOLINE", "inchikey": "WKDZILDTJKBFQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N6O/c1-2-15(13-25-4-6-27-7-5-25)8-16(3-1)19-11-22-20-12-21-18(14-26(19)20)17-9-23-24-10-17/h1-3,8-12,14H,4-7,13H2,(H,23,24)", "smiles": "C(N1CCOCC1)c2cccc(c2)c3cnc4cnc(cn34)c5cn[nH]c5"}, {"compound_id": 3196619, "pref_name": "4-[[1-ETHYL-1,3-DIHYDRO-3,3-DIMETHYL-5-(PHENYLSULPHONYL)-2H-INDOL-2-YLIDENE]ETHYLIDENE]-4,5-DIHYDRO-2-METHYL-5-OXO-3-PHENYLISOXAZOLIUM IODIDE", "inchikey": "RBOAQJHVDJPEHQ-UHFFFAOYSA-M", "inchi": "InChI=1/C30H29N2O4S.HI/c1-5-32-26-18-16-23(37(34,35)22-14-10-7-11-15-22)20-25(26)30(2,3)27(32)19-17-24-28(31(4)36-29(24)33)21-12-8-6-9-13-21;/h6-20H,5H2,1-4H3;1H/q+1;/p-1", "smiles": "[I-].O=C4O[N+](C)=C(/C4=CC=C2N(CC)c1ccc(cc1C2(C)C)S(=O)(=O)c3ccccc3)c5ccccc5"}, {"compound_id": 3238491, "pref_name": "ZINC1698316", "inchikey": "BLGXFZZNTVWLAY-CCZXDCJGSA-N", "inchi": "InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18+,19-/m0/s1", "smiles": "COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@H]1O)c1ccccc1[nH]4"}, {"compound_id": 3228284, "pref_name": "DIMETHENAMIDE ESA", "inchikey": "YMYKMSAZEZQEER-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)", "smiles": "S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C"}, {"compound_id": 3451657, "pref_name": "2-METHYL-2,3-DIHYDROBENZO[B][1,4]OXAZEPIN-4(5H)-ONE", "inchikey": "ZPCZQESAHAVOLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-5,7H,6H2,1H3,(H,11,12)", "smiles": "CC1CC(=O)Nc2ccccc2O1"}, {"compound_id": 3431916, "pref_name": "3-(4-CHLOROPHENYL)-1-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "QLTQCJDNKZWUPQ-XCVCLJGOSA-N", "inchi": 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"InChI=1S/C17H15N3O3S/c1-11-6-8-12(9-7-11)23-10-15-19-20-17(24-15)18-14-5-3-2-4-13(14)16(21)22/h2-9H,10H2,1H3,(H,18,20)(H,21,22)", "smiles": "Cc1ccc(OCc2nnc(Nc3ccccc3C(=O)O)s2)cc1"}, {"compound_id": 3444196, "pref_name": "3-FLUORO-2,5-BIS(2-METHYLAZIRIDIN-1-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "HHEDWUGMVQCDMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13FN2O2/c1-6-4-14(6)8-3-9(16)11(10(13)12(8)17)15-5-7(15)2/h3,6-7H,4-5H2,1-2H3", "smiles": "CC1CN1C2=CC(=O)C(=C(F)C2=O)N3CC3C"}, {"compound_id": 3228585, "pref_name": "4-HYDROXYBENOYL-COA", "inchikey": "LTVXPVBFJBTNIJ-TYHXJLICSA-N", "inchi": "InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1", "smiles": "CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1"}, {"compound_id": 3250425, "pref_name": "1,2,3,4,4A,5,8,8A-OCTAHYDRO-7,8A-DIMETHYL-3-(1-METHYLVINYL)-1-NAPHTHOL", "inchikey": "PUKGQEFEWDTAKS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-10(2)12-7-13-6-5-11(3)9-15(13,4)14(16)8-12/h5,12-14,16H,1,6-9H2,2-4H3", "smiles": "OC1CC(C(=C)C)CC2CC=C(C)CC12C"}, {"compound_id": 3207415, "pref_name": "2-HYDROXYFLUOREN-9-ONE", "inchikey": "GXUBPHMYNSICJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O2/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8/h1-7,14H", "smiles": "Oc1ccc2c(c1)C(=O)c1c2cccc1"}, {"compound_id": 3429457, "pref_name": "BETA-SITOSTENONE", "inchikey": "KYOFIJXMVNQYFC-XJZKHKOHSA-N", "inchi": "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1", "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C"}, {"compound_id": 3458020, "pref_name": "7-(2H-BENZO[E][1,3]OXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "KRJGOCHRQPRGJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17NO3/c25-20-13-22(16-6-2-1-3-7-16)27-23-12-18(10-11-19(20)23)24-14-17-8-4-5-9-21(17)26-15-24/h1-13H,14-15H2", "smiles": "O=C1C=C(Oc2cc(ccc12)N3COc4ccccc4C3)c5ccccc5"}, {"compound_id": 3232088, "pref_name": "DISODIUM 8-[(4-HYDROXYPHENYL)AZO]-5-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]NAPHTHALENESULPHONATE", "inchikey": "QRIUFQNTIDQYLR-UHFFFAOYSA-L", "inchi": "InChI=1/C28H20N6O9S2.2Na/c35-21-11-8-19(9-12-21)31-33-25-15-14-23(22-2-1-3-26(28(22)25)44(38,39)40)32-30-18-6-4-17(5-7-18)29-24-13-10-20(34(36)37)16-27(24)45(41,42)43;;/h1-16,29,35H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC=3C=CC(N=NC4=CC=C(O)C=C4)=C5C3C=CC=C5S(=O)(=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3439804, "pref_name": "DIMETHYL 5,5'-(PROPANE-1,3-DIYLBIS(OXY))BIS(3-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLATE)", "inchikey": "RRZSMNDLJQXDPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4O6/c1-18-22(26(32)34-3)24(30(28-18)20-12-7-5-8-13-20)36-16-11-17-37-25-23(27(33)35-4)19(2)29-31(25)21-14-9-6-10-15-21/h5-10,12-15H,11,16-17H2,1-4H3", "smiles": "COC(=O)c1c(C)nn(c1OCCCOc2c(C(=O)OC)c(C)nn2c3ccccc3)c4ccccc4"}, {"compound_id": 2125562, "pref_name": "UREA", "inchikey": "XSQUKJJJFZCRTK-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)", "smiles": "NC(N)=O"}, {"compound_id": 3233951, "pref_name": "SODIUM 3-[[[ETHYL[(ETHYLAMINO)THIOXOMETHYL]AMINO]THIOXOMETHYL]THIO]PROPANESULPHONATE", "inchikey": "HVUSVXAJKWEJGA-UHFFFAOYSA-M", "inchi": "InChI=1/C9H18N2O3S4.Na/c1-3-10-8(15)11(4-2)9(16)17-6-5-7-18(12,13)14;/h3-7H2,1-2H3,(H,10,15)(H,12,13,14);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCSC(=S)N(C(=S)NCC)CC"}, {"compound_id": 3209041, "pref_name": "2-(TRIETHOXYSILYL)ETHANETHIOL", "inchikey": "DVNPFNZTPMWRAX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H20O3SSi/c1-4-9-13(8-7-12,10-5-2)11-6-3/h12H,4-8H2,1-3H3", "smiles": "SCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3202894, "pref_name": "VINYL", "inchikey": "ORGHESHFQPYLAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3/c1-2/h1H,2H2", "smiles": "[CH]=C"}, {"compound_id": 3444312, "pref_name": "N-(3-MERCAPTO-5-PHENYL-4H-1,2,4-TRIAZOL-4-YL)ACETAMIDE", "inchikey": "ATVOQPHGSUHTKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N4OS/c1-7(15)13-14-9(11-12-10(14)16)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,16)(H,13,15)", "smiles": "CC(=O)Nn1c(S)nnc1c2ccccc2"}, {"compound_id": 3196843, "pref_name": "2,3,5,6-TETRAMETHYLBENZENE-1,4-DIETHYLAMINE", "inchikey": "QIQFBRQQQBFQBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N2/c1-9-10(2)14(6-8-16)12(4)11(3)13(9)5-7-15/h5-8,15-16H2,1-4H3", "smiles": "Cc1c(C)c(CCN)c(C)c(C)c1CCN"}, {"compound_id": 3460541, "pref_name": "N-(2-METHYLPHENYL)-2-[(2-OXO-3-(4-METHOXYPHENYL)-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]-ACETAMIDE", "inchikey": "MNQMSGDJEDSMHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N5O3S/c1-16-7-3-5-9-20(16)27-22(32)15-35-26-28-21-10-6-4-8-19(21)24-29-25(33)23(30-31(24)26)17-11-13-18(34-2)14-12-17/h3-14H,15H2,1-2H3,(H,27,32)", "smiles": "COc1ccc(cc1)C2=NN3C(=Nc4ccccc4C3=NC2=O)SCC(=O)Nc5ccccc5C"}, {"compound_id": 2126996, "pref_name": "IMIPENEM", "inchikey": "GSOSVVULSKVSLQ-JJVRHELESA-N", "inchi": "InChI=1S/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7-,9-;/m1./s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12.O"}, {"compound_id": 3254117, "pref_name": "N-(4-HYDROXY-1-NAPHTHYL)ACRYLAMIDE", "inchikey": "CMEKWPYUZRCMRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2/c1-2-13(16)14-11-7-8-12(15)10-6-4-3-5-9(10)11/h2-8,15H,1H2,(H,14,16)", "smiles": "Oc1ccc(NC(=O)C=C)c2c1cccc2"}, {"compound_id": 3249177, "pref_name": "ETHANE, 1,1-OXYBIS[2,2-DICHLORO-", "inchikey": "SXQXMKMHOFIAHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl4O/c5-3(6)1-9-2-4(7)8/h3-4H,1-2H2", "smiles": "ClC(Cl)COCC(Cl)Cl"}, {"compound_id": 3441768, "pref_name": "2,6-DICHLORO-3,5-DIMETHOXY-1,4-BENZOQUINONE", "inchikey": "NNPJTCNMGHLMCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O4/c1-13-7-3(9)5(11)4(10)8(14-2)6(7)12/h1-2H3", "smiles": "COC1=C(Cl)C(=O)C(=C(OC)C1=O)Cl"}, {"compound_id": 3440595, "pref_name": "(S)-2-(8-METHOXY-3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YLAMINO)ETHYL 2-ACETAMIDO-3-(4-HYDROXYPHENYL)PROPANOATE", "inchikey": "TYXUICFMHSUVMU-IBGZPJMESA-N", "inchi": "InChI=1S/C25H26N2O7/c1-14-22(24(31)21-18(23(14)30)5-4-6-20(21)33-3)26-11-12-34-25(32)19(27-15(2)28)13-16-7-9-17(29)10-8-16/h4-10,19,26,29H,11-13H2,1-3H3,(H,27,28)/t19-/m0/s1", "smiles": "COc1cccc2C(=O)C(=C(NCCOC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)C)C(=O)c12)C"}, {"compound_id": 3433692, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-(CYCLOHEXYLAMINO)-2-OXOACETATE", "inchikey": "DGEVWYGJBIOOEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18BrClF3N3O3/c22-16-15(10-27)17(12-6-8-13(23)9-7-12)29(18(16)21(24,25)26)11-32-20(31)19(30)28-14-4-2-1-3-5-14/h6-9,14H,1-5,11H2,(H,28,30)", "smiles": "FC(F)(F)c1c(Br)c(C#N)c(c2ccc(Cl)cc2)n1COC(=O)C(=O)NC3CCCCC3"}, {"compound_id": 3449446, "pref_name": "2-ETHOXY-6-ISOPROPYL-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "CVWYAEGNZTVRKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17O3PS/c1-4-13-16(17)14-8-11-7-10(9(2)3)5-6-12(11)15-16/h5-7,9H,4,8H2,1-3H3", "smiles": "CCOP1(=S)OCc2cc(ccc2O1)C(C)C"}, {"compound_id": 3237542, "pref_name": "2-PROPANONE, 1-(4-METHOXYPHENYL)-", "inchikey": "WFWKNGZODAOLEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3", "smiles": "COc1ccc(CC(C)=O)cc1"}, {"compound_id": 3193143, "pref_name": "O-(TERT-BUTYL)-N-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]-L-TYROSINE", "inchikey": "JAUKCFULLJFBFN-VWLOTQADSA-N", "inchi": "InChI=1/C28H29NO5/c1-28(2,3)34-19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)", "smiles": "O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CC=C(OC(C)(C)C)C=C4"}, {"compound_id": 3235210, "pref_name": "ETHYL 3-(CHLOROCARBONYL)-5-NITROBENZOATE", "inchikey": "ILPBPWRYTWVDGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClNO5/c1-2-17-10(14)7-3-6(9(11)13)4-8(5-7)12(15)16/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Cl"}, {"compound_id": 3441792, "pref_name": "2-(METHYLSULFONYL)-5-(2-(TRIFLUOROMETHYL)PHENYL)-1,3,4-OXADIAZOLE", "inchikey": "NBWAKJPGXVOQIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-15-14-8(18-9)6-4-2-3-5-7(6)10(11,12)13/h2-5H,1H3", "smiles": "CS(=O)(=O)c1oc(nn1)c2ccccc2C(F)(F)F"}, {"compound_id": 2320260, "pref_name": "CG-200745", "inchikey": "AUGCSOFQTDKPSO-RGVLZGJSSA-N", "inchi": "InChI=1S/C24H33N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28)/b20-11+", "smiles": "CN(C)CCCNC(=O)/C(=C/CCCCC(=O)NO)COc1cccc2ccccc12"}, {"compound_id": 3202741, "pref_name": "ANDROST-5-ENE-(3\u00df,17\u00df)-DIOL DIPROPIONATE", "inchikey": "ZDDFOEZPFDWEQS-UHFFFAOYSA-N", "inchi": "InChI=1/C25H38O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h7,17-21H,5-6,8-15H2,1-4H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(OC(=O)CC)CCC34)C2(C)CC1)CC"}, {"compound_id": 3205215, "pref_name": "2-(ACETOXY)ETHYL SALICYLATE", "inchikey": "MOWWOOBXTGKYPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O5/c1-8(12)15-6-7-16-11(14)9-4-2-3-5-10(9)13/h2-5,13H,6-7H2,1H3", "smiles": "O=C(OCCOC(=O)C)C=1C=CC=CC1O"}, {"compound_id": 3212576, "pref_name": "(4-HYDROXY-3-METHOXYPHENYL)ACETALDEHYDE", "inchikey": "GOQGGGANVKPMNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3", "smiles": "COc1cc(CC=O)ccc1O"}, {"compound_id": 3246094, "pref_name": "4-(CHLOROMETHYL)BENZONITRILE", "inchikey": "LOQLDQJTSMKBJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2", "smiles": "ClCc1ccc(cc1)C#N"}, {"compound_id": 3195789, "pref_name": "N-ETHYLPHTHALIMIDE", "inchikey": "JZDSOQSUCWVBMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3-6H,2H2,1H3", "smiles": "CCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3250809, "pref_name": "1-BENZYL 2-(4-NITROPHENYL) (S)-PYRROLIDINE-1,2-DICARBOXYLATE", "inchikey": "GXUFIJVKXYWCAO-KRWDZBQOSA-N", "inchi": "InChI=1/C19H18N2O6/c22-18(27-16-10-8-15(9-11-16)21(24)25)17-7-4-12-20(17)19(23)26-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2", "smiles": "O=C(OCC=1C=CC=CC1)N2CCCC2C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]"}, {"compound_id": 3210917, "pref_name": "2,3-BIS[(1-OXOOCTYL)OXY]PROPYL DOCOSANOATE", "inchikey": "VKKGBDRVEPPFDR-UHFFFAOYSA-N", "inchi": "InChI=1/C41H78O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-31-34-40(43)46-37-38(47-41(44)35-32-28-12-9-6-3)36-45-39(42)33-30-27-11-8-5-2/h38H,4-37H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCC"}, {"compound_id": 3456999, "pref_name": "(DIMETHOXYPHOSPHORYL)(THIOPHEN-2-YL)METHYL 2-(2-CHLORO-4-FLUOROPHENOXY)ACETATE", "inchikey": "VBHFVDVBMSXXIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClFO6PS/c1-20-24(19,21-2)15(13-4-3-7-25-13)23-14(18)9-22-12-6-5-10(17)8-11(12)16/h3-8,15H,9H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)cc1Cl)c2cccs2"}, {"compound_id": 2126037, "pref_name": "BMS-955176", "inchikey": "XDMUFNNPLXHNKA-ZTESCHFWSA-N", "inchi": "InChI=1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1", "smiles": "C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12"}, {"compound_id": 2319920, "pref_name": "GLYMIDINE", "inchikey": "QFWPJPIVLCBXFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)", "smiles": "COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1"}, {"compound_id": 3261523, "pref_name": "TP_9511", "inchikey": "DKFGXLPITKDNNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12Cl4O2/c1-7(2,4-6(13)14)5(9)3-8(10,11)12/h5H,3-4H2,1-2H3,(H,13,14)", "smiles": "CC(C)(CC(O)=O)C(Cl)CC(Cl)(Cl)Cl"}, {"compound_id": 3220468, "pref_name": "2-PHENYLPROPAN-2-OL", "inchikey": "BDCFWIDZNLCTMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3", "smiles": "C1=C(C=CC=C1)C(C)(C)O"}, {"compound_id": 3455280, "pref_name": "3-(2,6-DICHLOROBENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "INQOEOXFAYZTPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl2F3N2O/c1-11-8-14(12-4-2-5-13(9-12)19(22,23)24)18(26-25-11)27-10-15-16(20)6-3-7-17(15)21/h2-9H,10H2,1H3", "smiles": "Cc1cc(c(OCc2c(Cl)cccc2Cl)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3242441, "pref_name": "METHYLHEXAHYDROPHTHALIC ANHYDRIDE", "inchikey": "VYKXQOYUCMREIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3", "smiles": "CC12CCCCC1C(=O)OC2=O"}, {"compound_id": 3194076, "pref_name": "MALONYL DICHLORIDE", "inchikey": "SXYFKXOFMCIXQW-UHFFFAOYSA-N", "inchi": "InChI=1/C3H2Cl2O2/c4-2(6)1-3(5)7/h1H2", "smiles": "O=C(Cl)CC(=O)Cl"}, {"compound_id": 3216457, "pref_name": "2-NAPHTHALENOL, 1-(2-PYRIDINYLAZO)-", "inchikey": "LLYOXZQVOKALCD-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11N3O/c19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14/h1-10,19H", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=NC=CC=C3"}, {"compound_id": 3213592, "pref_name": "WITISOL", "inchikey": "RDBLNMQDEWOUIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO/c1-10-7-8-13-12(9-10)15-14(16-13)11-5-3-2-4-6-11/h2-9H,1H3", "smiles": "Cc1cc2c(oc(n2)c2ccccc2)cc1"}, {"compound_id": 3204728, "pref_name": "2-(2,4-DI-TERT-PENTYLPHENOXY)-3'-HYDROXY-4'-[(5H-PERFLUOROVALERYL)AMINO]HEXANANILIDE", "inchikey": "YQTBVQGDWOBHRU-VWLOTQADSA-N", "inchi": "InChI=1S/C33H42F8N2O4/c1-8-11-12-25(47-24-16-13-19(29(4,5)9-2)17-21(24)30(6,7)10-3)26(45)42-20-14-15-22(23(44)18-20)43-28(46)32(38,39)33(40,41)31(36,37)27(34)35/h13-18,25,27,44H,8-12H2,1-7H3,(H,42,45)(H,43,46)/t25-/m0/s1", "smiles": "[C@H](CCCC)(C(=O)NC1=CC=C(C(=C1)O)NC(=O)C(C(C(C(F)F)(F)F)(F)F)(F)F)OC2=CC=C(C=C2C(CC)(C)C)C(CC)(C)C"}, {"compound_id": 3231061, "pref_name": "3-NONANOL", "inchikey": "GYSCXPVAKHVAAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3", "smiles": "CCCCCCC(O)CC"}, {"compound_id": 3459537, "pref_name": "3-(5-CHLORO-1H-INDOL-3-YL)-N-((2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL)METHYL)PROPANAMIDE", "inchikey": "QSOJQTQABIEMKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClF3N3O2/c1-12-18(17-9-15(31-22(24,25)26)4-6-20(17)29-12)11-28-21(30)7-2-13-10-27-19-5-3-14(23)8-16(13)19/h3-6,8-10,27,29H,2,7,11H2,1H3,(H,28,30)", "smiles": "Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CNC(=O)CCc3c[nH]c4ccc(Cl)cc34"}, {"compound_id": 3240970, "pref_name": "DIBENZ[A , I]ACRIDINE", "inchikey": "MRXMZJQYYWLOCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13N/c1-2-7-16-13-21-17(11-15(16)6-1)12-19-18-8-4-3-5-14(18)9-10-20(19)22-21/h1-13H", "smiles": "c1ccc2cc3nc4ccc5ccccc5c4cc3cc2c1"}, {"compound_id": 3256488, "pref_name": "BENZYL 2-PHENYLETHYL ETHER", "inchikey": "MTWBNQBGOBEJKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10H,11-13H2", "smiles": "C(Cc1ccccc1)OCc1ccccc1"}, {"compound_id": 3216399, "pref_name": "RIDAZOLOL", "inchikey": "KYXOPGDJYLXBOG-UNOMPAQXSA-N", "inchi": "InChI=1S/C15H18Cl2N4O3/c16-11-3-1-2-4-13(11)24-9-10(22)7-18-5-6-19-12-8-20-21-15(23)14(12)17/h1-4,10,14,18,22H,5-9H2/b19-12-", "smiles": "OC(CNCCNC1=C(Cl)C(=O)NN=C1)COc2ccccc2Cl"}, {"compound_id": 3253936, "pref_name": "1,1-DIMETHYL-2-PHENYLETHYL 3-METHYL-2-BUTENOATE", "inchikey": "KHVDLHLSFANNEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O2/c1-12(2)10-14(16)17-15(3,4)11-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3", "smiles": "CC(=CC(=O)OC(C)(C)Cc1ccccc1)C"}, {"compound_id": 3244414, "pref_name": "[6]-GINGEROL", "inchikey": "NLDDIKRKFXEWBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3", "smiles": "CCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1"}, {"compound_id": 3221333, "pref_name": "PERFLUOROHEPTANOIC ACID (PFHPA)", "inchikey": "ZWBAMYVPMDSJGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)", "smiles": "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3241064, "pref_name": "DIFENAMIZOLE", "inchikey": "PCXMKBOWWVXEDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O/c1-15(23(2)3)20(25)21-19-14-18(16-10-6-4-7-11-16)22-24(19)17-12-8-5-9-13-17/h4-15H,1-3H3,(H,21,25)", "smiles": "[H+].[Cl-].CC(N(C)C)C(=O)Nc1cc(nn1c2ccccc2)c3ccccc3"}, {"compound_id": 3450167, "pref_name": "(1S,2R,4S,5R,6S,7R,8R,9R,12R)-4,5,8,12-TETRAKIS(ACETYLOXY)-6-[(ACETYLOXY)METHYL]-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "NFOQLYSQUBGBCQ-OTHBGTIFSA-N", "inchi": "InChI=1S/C32H40O13/c1-16-14-23(40-18(3)34)26(42-20(5)36)31(15-39-17(2)33)28(44-29(38)22-12-10-9-11-13-22)25(41-19(4)35)24-27(43-21(6)37)32(16,31)45-30(24,7)8/h9-13,16,23-28H,14-15H2,1-8H3/t16-,23+,24-,25-,26+,27-,28+,31+,32-/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)C)[C@@H]4[C@@H](OC(=O)C)[C@]12OC4(C)C"}, {"compound_id": 3248503, "pref_name": "N-ACETYL-L-ARGININE", "inchikey": "SNEIUMQYRCDYCH-LURJTMIESA-N", "inchi": "InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1", "smiles": "CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O"}, {"compound_id": 3200856, "pref_name": "PROPANENITRILE, 3-[[2-(1-PIPERAZINYL)ETHYL]AMINO]-", "inchikey": "NSYHEQFRUDHVBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N4/c10-2-1-3-11-4-7-13-8-5-12-6-9-13/h11-12H,1,3-9H2", "smiles": "N#CCCNCCN1CCNCC1"}, {"compound_id": 3226253, "pref_name": "9,10-ANTHRACENEDIONE, 2,3-DIHYDRO-1,4,5,8-TETRAHYDROXY-", "inchikey": "YEQJLOBHABHMCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-2,15-16,19-20H,3-4H2", "smiles": "Oc1c2c(O)c3C(=O)CCC(=O)c3c(O)c2c(O)cc1"}, {"compound_id": 2124679, "pref_name": "MIGLITOL", "inchikey": "IBAQFPQHRJAVAV-ULAWRXDQSA-N", "inchi": "InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1", "smiles": "OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO"}, {"compound_id": 3432020, "pref_name": "3-((4-CHLOROPHENYLTHIO)METHYL)-N4,N5-DIISOPROPYLISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "WOODTHRTMANEJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClN3O3S/c1-10(2)20-17(23)15-14(9-26-13-7-5-12(19)6-8-13)22-25-16(15)18(24)21-11(3)4/h5-8,10-11H,9H2,1-4H3,(H,20,23)(H,21,24)", "smiles": "CC(C)NC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NC(C)C"}, {"compound_id": 3225331, "pref_name": "1,1,1-TRICHLORO-2-METHYL-2-PROPANOL", "inchikey": "OSASVXMJTNOKOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3", "smiles": "CC(C)(O)C(Cl)(Cl)Cl"}, {"compound_id": 3452769, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(3-PHENYLPROPANAMIDO)PROPANETHIOATE", "inchikey": "QFJZOXQFSBIOHM-LEWJYISDSA-N", "inchi": "InChI=1S/C27H29NO2S/c1-20(19-23-13-16-25(17-14-23)24-11-7-4-8-12-24)31-27(30)21(2)28-26(29)18-15-22-9-5-3-6-10-22/h3-14,16-17,20-21H,15,18-19H2,1-2H3,(H,28,29)/t20-,21+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)CCc3ccccc3"}, {"compound_id": 3198017, "pref_name": "C15 ALCOHOL, PREDOMINATELY LINEAR 20 EO", "inchikey": "GSMGGGQMBVKFJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C55H112O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-57-18-20-59-22-24-61-26-28-63-30-32-65-34-36-67-38-40-69-42-44-71-46-48-73-50-52-75-54-55-76-53-51-74-49-47-72-45-43-70-41-39-68-37-35-66-33-31-64-29-27-62-25-23-60-21-19-58-17-15-56/h56H,2-55H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3440803, "pref_name": "CIS-(R)-3-CHLORO-1,3-DIMETHYL-N-[1-(2,4-DICHLOROPHENYL)-ETHYL]CYCLOBUTANECARBOXAMIDE", "inchikey": "HSIXGMQSSKXAAP-ZWZTZDBGSA-N", "inchi": "InChI=1S/C15H18Cl3NO/c1-9(11-5-4-10(16)6-12(11)17)19-13(20)14(2)7-15(3,18)8-14/h4-6,9H,7-8H2,1-3H3,(H,19,20)/t9-,14-,15+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3221318, "pref_name": "ETHYLCELLULOSE", "inchikey": "GJQHNBFXPPDVQM-KSQRYXQLSA-N", "inchi": "InChI=1S/C19H36O11/c1-4-25-8-10-13(21)12(9-26-5-2)29-19(14(10)22)30-16-11(7-20)28-18(24)17(15(16)23)27-6-3/h10-24H,4-9H2,1-3H3/t10-,11+,12+,13-,14+,15?,16+,17?,18+,19?/m0/s1", "smiles": "CCOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OCC)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](COCC)[C@@H]1O"}, {"compound_id": 3197727, "pref_name": "CYCLOHEXANOL, 1-ETHYNYL-2,2,6-TRIMETHYL-, (1R,6S)-REL-", "inchikey": "PQQOQXUYGRGYEK-GXSJLCMTSA-N", "inchi": "InChI=1S/C11H18O/c1-5-11(12)9(2)7-6-8-10(11,3)4/h1,9,12H,6-8H2,2-4H3/t9-,11-/m1/s1", "smiles": "CC1CCCC(C)(C)C1(O)C#C"}, {"compound_id": 3436455, "pref_name": "3-(4-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "APSQGQXZLJNNJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13N3O2S/c25-16-11-6-12-17-18(16)23-21(27-17)24-19(13-7-2-1-3-8-13)22-15-10-5-4-9-14(15)20(24)26/h1-12,25H", "smiles": "Oc1cccc2sc(nc12)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 2126722, "pref_name": "FIMEPINOSTAT", "inchikey": "JOWXJLIFIIOYMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)", "smiles": "COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1"}, {"compound_id": 3194434, "pref_name": "2,6-DIFLUOROANISOLE", "inchikey": "IOBWAHRFIPQEQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F2O/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3", "smiles": "COc1c(F)cccc1F"}, {"compound_id": 3238932, "pref_name": "EMODIN 3-HYDROXY-GLUCURONIDE", "inchikey": "UOVNRYPZHIVMBG-ZFORQUDYSA-N", "inchi": "InChI=1S/C21H18O11/c1-6-2-8-12(10(22)3-6)15(25)13-9(14(8)24)4-7(5-11(13)23)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-5,16-19,21-23,26-28H,1H3,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1", "smiles": "Cc1cc2c(c(c1)O)C(=O)c1c(cc(cc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C2=O"}, {"compound_id": 3212801, "pref_name": "(8ALPHA)-9,10-DIDEHYDRO-6,8-DIMETHYLERGOLIN-8-OL (SETOCALAVINE)", "inchikey": "BGVUWLLRNRBDAY-ZBFHGGJFSA-N", "inchi": "InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3/t14-,16+/m1/s1", "smiles": "C[C@]1(CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C)O"}, {"compound_id": 3235271, "pref_name": "3,9-DIHYDROXYBENZANTHRACENE", "inchikey": "CQTBIAMUVNXBKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O2/c19-15-4-3-11-10-18-12(7-14(11)9-15)1-2-13-8-16(20)5-6-17(13)18/h1-10,19-20H", "smiles": "Oc1ccc2c(ccc3cc4cc(O)ccc4cc23)c1"}, {"compound_id": 3449519, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-ISOPROPOXYPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "UBDGCTWEYRNANG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17F2NO2/c1-11(2)23-13-8-6-12(7-9-13)16-10-22-18(21-16)17-14(19)4-3-5-15(17)20/h3-9,11,16H,10H2,1-2H3", "smiles": "CC(C)Oc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3245356, "pref_name": "ALPHA-GLUTAMYLTRYPTOPHAN", "inchikey": "LLEUXCDZPQOJMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)", "smiles": "NC(CCC(O)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O"}, {"compound_id": 3244981, "pref_name": "ETHYL (3S)-9,10-DIFLUORO-3-METHYL-7-OXO-2,3-DIHYDRO-7H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-CARBOXYLATE", "inchikey": "TZSXJUSNOOBBOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13F2NO4/c1-3-21-15(20)9-5-18-7(2)6-22-14-11(17)10(16)4-8(12(14)18)13(9)19/h4-5,7H,3,6H2,1-2H3", "smiles": "CCOC(=O)c1cn2C(C)COc3c(F)c(F)cc(c23)c1=O"}, {"compound_id": 3437759, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(3-NITROPHENYL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "NFGTVDCJMGGHGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O11S/c1-3-36-21(27)19-17(13-7-5-9-15(11-13)25(30)31)24(23-29)18(14-8-6-10-16(12-14)26(32)33)20(38(19,34)35)22(28)37-4-2/h5-12,17-20H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2cccc(c2)[N+](=O)[O-])c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3457982, "pref_name": "4-METHOXY-N-(4-METHYL-5-(2-(PHENYLCARBAMOTHIOYL)HYDRAZINECARBONYL)THIAZOL-2-YL)BENZAMIDE", "inchikey": "FHMXCEPTSUNZBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N5O3S2/c1-12-16(18(27)24-25-19(29)22-14-6-4-3-5-7-14)30-20(21-12)23-17(26)13-8-10-15(28-2)11-9-13/h3-11H,1-2H3,(H,24,27)(H,21,23,26)(H2,22,25,29)", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)NNC(=S)Nc3ccccc3"}, {"compound_id": 3243112, "pref_name": "N-(4-NITROPHENYL)-L-GLUTAMINE MONOHYDROCHLORIDE", "inchikey": "OJEVFSFTVARWQX-FVGYRXGTSA-N", "inchi": "InChI=1/C11H13N3O5.ClH/c12-9(11(16)17)5-6-10(15)13-7-1-3-8(4-2-7)14(18)19;/h1-4,9H,5-6,12H2,(H,13,15)(H,16,17);1H", "smiles": "Cl.O=C(Nc1ccc(cc1)[N+]([O-])=O)CC[C@H](N)C(O)=O"}, {"compound_id": 3219936, "pref_name": "TINABINOL", "inchikey": "YCNTYPIGYVTFBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34O2S/c1-6-7-8-10-15(2)16(3)17-13-19(24)21-18-11-9-12-26-22(18)23(4,5)25-20(21)14-17/h13-16,24H,6-12H2,1-5H3", "smiles": "CCCCCC(C)C(C)c1cc(O)c2c(OC(C)(C)C3=C2CCCS3)c1"}, {"compound_id": 3214433, "pref_name": "4,6-DIMETHYLSALICYLIC ACID", "inchikey": "OQDPLEDHXOOBPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-5-3-6(2)8(9(11)12)7(10)4-5/h3-4,10H,1-2H3,(H,11,12)", "smiles": "Cc1cc(C)c(C(=O)O)c(O)c1"}, {"compound_id": 3426612, "pref_name": "(R)-1-(5,8-DIHYDROXY-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)-4-METHYLPENT-3-ENYL PROPIONATE ", "inchikey": "DLBQFLWCDFTEQG-OAHLLOKOSA-N", "inchi": "InChI=1S/C19H20O6/c1-4-16(23)25-15(8-5-10(2)3)11-9-14(22)17-12(20)6-7-13(21)18(17)19(11)24/h5-7,9,15,20-21H,4,8H2,1-3H3/t15-/m1/s1", "smiles": "CCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O"}, {"compound_id": 3223212, "pref_name": "6-METHOXY-1H-INDOLE", "inchikey": "QJRWYBIKLXNYLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-11-8-3-2-7-4-5-10-9(7)6-8/h2-6,10H,1H3", "smiles": "COc1ccc2cc[nH]c2c1"}, {"compound_id": 3260572, "pref_name": "N-(2-(4-OXO-4H-3,1-BENZOXAZIN-2-YL)PHENYL)METHANESULPHONAMIDE", "inchikey": "RWGRZFIQGUSROZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O4S/c1-22(19,20)17-13-9-5-2-6-10(13)14-16-12-8-4-3-7-11(12)15(18)21-14/h2-9,17H,1H3", "smiles": "CS(=O)(=O)Nc1c(cccc1)c1nc2c(cccc2)c(=O)o1"}, {"compound_id": 3432252, "pref_name": "SID26664900 ", "inchikey": "HCOVSUWQMKZWAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O2S/c24-23(25)17-12-10-16(11-13-17)21-14-19(15-6-2-1-3-7-15)22-18-8-4-5-9-20(18)26-21/h1-13,21H,14H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4"}, {"compound_id": 3449818, "pref_name": "(+)-(R)-1-(2,4-DIFLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "ZUCBDWSQRWNFME-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H14F2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-14-8-7-12(16)9-13(14)17/h2-10H,1H3,(H2,18,19,20)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccc(F)cc1F)c2ccccc2"}, {"compound_id": 2319396, "pref_name": "CETYLPYRIDINIUM", "inchikey": "NEUSVAOJNUQRTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1", "smiles": "CCCCCCCCCCCCCCCC[n+]1ccccc1"}, {"compound_id": 2128299, "pref_name": "SULPIRIDE", "inchikey": "BGRJTUBHPOOWDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)", "smiles": "CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC"}, {"compound_id": 3457634, "pref_name": "1-(2-FLUOROETHOXY)-5-METHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "MFUMSBQFJJDOMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13FN2O3S/c1-9-11(17)15-13(18)16(19-8-7-14)12(9)20-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,17,18)", "smiles": "CC1=C(Sc2ccccc2)N(OCCF)C(=O)NC1=O"}, {"compound_id": 3230293, "pref_name": "2,3,5,6-TETRABROMO-P-XYLENE-ALPHA,ALPHA'-DIOL", "inchikey": "DIJZCMNVRFTVBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br4O2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11/h13-14H,1-2H2", "smiles": "OCc1c(Br)c(Br)c(CO)c(Br)c1Br"}, {"compound_id": 3453126, "pref_name": "2-BROMO-5-METHOXY-N-(4-OXO-2-PHENYL-1,3-THIAZOLIDIN-3-YL)BENZAMIDE", "inchikey": "QYOLPIDOZRTUGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrN2O3S/c1-23-12-7-8-14(18)13(9-12)16(22)19-20-15(21)10-24-17(20)11-5-3-2-4-6-11/h2-9,17H,10H2,1H3,(H,19,22)", "smiles": "COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)c3ccccc3"}, {"compound_id": 3255830, "pref_name": "2,6-DI-TERT-BUTYLNAPHTHALENE-1-SULPHONIC ACID", "inchikey": "WBEBQCINXJDZCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)", "smiles": "CC(C)(C)c1ccc2c(c(ccc2c1)C(C)(C)C)S(O)(=O)=O"}, {"compound_id": 3228216, "pref_name": "1 , 2-DIHYDROXYCHRYSENE", "inchikey": "BIMJIRFFDLQHJJ-QZTJIDSGSA-N", "inchi": "InChI=1S/C18H14O2/c19-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)18(17)20/h1-10,17-20H/t17-,18-/m1/s1", "smiles": "O[C@@H]1C=Cc2c(ccc3c4ccccc4ccc23)[C@H]1O"}, {"compound_id": 3202059, "pref_name": "TRIETHYL BORATE", "inchikey": "AJSTXXYNEIHPMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15BO3/c1-4-8-7(9-5-2)10-6-3/h4-6H2,1-3H3", "smiles": "CCOB(OCC)OCC"}, {"compound_id": 3224571, "pref_name": "2-[[[4-HYDROXY-3-[[2-(PHENYLAMINO)-1-NAPHTHYL]AZO]PHENYL]SULPHONYL]AMINO]BENZOIC ACID", "inchikey": "RXFVYZCAIOHZGP-UHFFFAOYSA-N", "inchi": "InChI=1/C29H22N4O5S/c34-27-17-15-21(39(37,38)33-24-13-7-6-12-23(24)29(35)36)18-26(27)31-32-28-22-11-5-4-8-19(22)14-16-25(28)30-20-9-2-1-3-10-20/h1-18,30,33-34H,(H,35,36)", "smiles": "O=C(O)C=1C=CC=CC1NS(=O)(=O)C2=CC=C(O)C(N=NC3=C(C=CC=4C=CC=CC43)NC=5C=CC=CC5)=C2"}, {"compound_id": 3202050, "pref_name": "CALCIUM BROMIDE", "inchikey": "WGEFECGEFUFIQW-UHFFFAOYSA-L", "inchi": "InChI=1/2BrH.Ca/h2*1H;/q;;+2/p-2", "smiles": "[Ca+2].[Br-].[Br-]"}, {"compound_id": 3253813, "pref_name": "TETRAMETHYLSILANE", "inchikey": "CZDYPVPMEAXLPK-UHFFFAOYSA-N", "smiles": "C[Si](C)(C)C"}, {"compound_id": 3197021, "pref_name": "2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-, MONOHYDROCHLORIDE, [4S-(4?,4A?,5?,5A?,6?,12A?)]-", "inchikey": "VXVNYCRICCVPTD-MULYGRJNSA-N", "inchi": "InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12-15,17,25,27,32H,1-3H3,(H2,23,31)/t7-,10+,12?,13?,14+,15-,17-,22-/m0/s1", "smiles": "[Cl-].C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H]([NH+](C)C)C(=O)C(=C(N)/O)/C(=O)[C@@]3(O)C(=O)C2=C(O)c4c(O)cccc14;O.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(=C(N)/O)/C(=O)[C@@]3(O)C(=O)C2=C(O)c4c(O)cccc14;O.[Cl-].[Cl-].CCO.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(=C(N)O)/C(=O)[C@@]3(O)C(=O)C2=C(O)c4c(O)cccc14.C[C@@H]5[C@H]6[C@H](O)[C@H]7[C@H](N(C)C)C(=O)C(=C(N)O)/C(=O)[C@@]7(O)C(=O)C6=C(O)c8c(O)cccc58.[H+].[H+];O.Cl.Cl.CCO.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)C2=C1C=CC=C2O.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)C2=C1C=CC=C2O;[H][C@]1(C)C2=C(C(O)=CC=C2)C(=O)C2=C(O)[C@]3(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]3([H])[C@@]([H])(O)[C@]12[H];C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)C2=C1C=CC=C2O;O.O.[Cl-].C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(=C(N)/O)/C(=O)[C@@]3(O)C(=O)C2=C(O)c4c(O)cccc14.[H+];C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(=C(/N)O)C(=O)[C@@]3(O)C(=O)C2=C(O)c2c(O)cccc12"}, {"compound_id": 3218198, "pref_name": "(3\u00df,16A)-3,16-DIHYDROXYOLEAN-12-EN-28-OIC ACID", "inchikey": "YKOPWPOFWMYZJZ-PRIAQAIDSA-N", "inchi": "InChI=1/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)", "smiles": "O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1O"}, {"compound_id": 2124530, "pref_name": "LURASIDONE HYDROCHLORIDE", "inchikey": "NEKCRUIRPWNMLK-SCIYSFAVSA-N", "inchi": "InChI=1S/C28H36N4O2S.ClH/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;1H/t18-,19+,20-,21-,24+,25-;/m0./s1", "smiles": "Cl.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1"}, {"compound_id": 3207352, "pref_name": "1,4,7,13,16-PENTAOXA-10,19-DIAZACYCLOHENICOSANE", "inchikey": "ALSQUFVBKLVFCC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30N2O5/c1-5-17-9-10-18-6-2-16-4-8-20-12-14-21-13-11-19-7-3-15-1/h15-16H,1-14H2", "smiles": "O1CCOCCNCCOCCOCCNCCOCC1"}, {"compound_id": 3255371, "pref_name": "3-(4-METHYL-3-PENTENYL)CYCLOHEX-3-ENE-1-CARBALDEHYDE OXIME", "inchikey": "QFZUHQAWVLNDNB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H21NO/c1-11(2)5-3-6-12-7-4-8-13(9-12)10-14-15/h5,7,10,13,15H,3-4,6,8-9H2,1-2H3", "smiles": "ON=CC1CC(=CCC1)CCC=C(C)C"}, {"compound_id": 3238767, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 26-(NONYLPHENOXY)-, DIHYDROGENPHOSPHATE", "inchikey": "FVWKLGOINOMUFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H61O13P/c1-2-3-4-5-6-7-8-11-32-12-9-10-13-33(32)45-30-28-43-26-24-41-22-20-39-18-16-37-14-15-38-17-19-40-21-23-42-25-27-44-29-31-46-47(34,35)36/h9-10,12-13H,2-8,11,14-31H2,1H3,(H2,34,35,36)", "smiles": "CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCOP(=O)(O)O"}, {"compound_id": 3459474, "pref_name": "2,3,4-TRIMETHOXY-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "VHDFPWKESGSWFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O6S2/c1-24-13-9-8-12(14(25-2)15(13)26-3)16(21)20-17(27)19-10-4-6-11(7-5-10)28(18,22)23/h4-9H,1-3H3,(H2,18,22,23)(H2,19,20,21,27)", "smiles": "COc1ccc(C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)N)c(OC)c1OC"}, {"compound_id": 3205738, "pref_name": "(1R,9R,10S,12S,13S,14R,16S)-15-[3-(DIETHYLAMINO)-2-HYDROXYPROPYL]-13-ETHYL-8-METHYL-8-AZA-15-AZONIAHEXACYCLO[14.2.1.01,9.02,7.010,15.012,17]NONADECA-2,4,6-TRIENE-14,18-DIOL", "inchikey": "IXLGLCQSNUMEGQ-UUFJJBBASA-N", "inchi": "InChI=1S/C27H42N3O3/c1-5-17-18-12-21-24-27(19-10-8-9-11-20(19)28(24)4)13-22(23(18)25(27)32)30(21,26(17)33)15-16(31)14-29(6-2)7-3/h8-11,16-18,21-26,31-33H,5-7,12-15H2,1-4H3/q+1/t16?,17-,18+,21-,22-,23?,24-,25?,26+,27+,30?/m0/s1", "smiles": "CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]44C[C@@H](C2C4O)[N+]3(CC(O)CN(CC)CC)[C@@H]1O"}, {"compound_id": 3438468, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 2-METHOXYBENZOATE", "inchikey": "RKKUUCNHFREIFA-JKIFEVAISA-N", "inchi": "InChI=1S/C18H26O3/c1-12(2)14-10-9-13(3)11-17(14)21-18(19)15-7-5-6-8-16(15)20-4/h5-8,12-14,17H,9-11H2,1-4H3/t13-,14+,17-/m1/s1", "smiles": "COc1ccccc1C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C"}, {"compound_id": 3452569, "pref_name": "1-(4'-ETHYL-BIPHENYL-4-YL)-1-[5-(4-ETHYL-PHENYL)-BENZOFURAN-2-YL]-2-PHENYL-ETHANOL", "inchikey": "ACGLGFXIUGKDRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H34O2/c1-3-27-10-14-30(15-11-27)31-18-21-35(22-19-31)38(39,26-29-8-6-5-7-9-29)37-25-34-24-33(20-23-36(34)40-37)32-16-12-28(4-2)13-17-32/h5-25,39H,3-4,26H2,1-2H3", "smiles": "CCc1ccc(cc1)c2ccc(cc2)C(O)(Cc3ccccc3)c4oc5ccc(cc5c4)c6ccc(CC)cc6"}, {"compound_id": 3229515, "pref_name": "IPRAMIDIL", "inchikey": "JSKUFGFVEPNZDX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16N4O4/c1-5(2)11-9(15)7-8(14(17)18-13-7)10(16)12-6(3)4/h5-6H,1-4H3,(H,11,15)(H,12,16)", "smiles": "O=C(NC(C)C)C1=NO[N+]([O-])=C1C(=O)NC(C)C"}, {"compound_id": 3440752, "pref_name": "(PYRIDIN-4-YL)-METHYL-DIPHOSPHATE", "inchikey": "QYGGOAFNDFCCNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-1-3-7-4-2-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)", "smiles": "OP(=O)(O)OP(=O)(O)OCc1ccncc1"}, {"compound_id": 3259031, "pref_name": "1,1'-(HEXAMETHYLENEDIOXY)BIS(3-CHLOROPROPAN-2-OL)", "inchikey": "LBJXEKNHZKWYDM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24Cl2O4/c13-7-11(15)9-17-5-3-1-2-4-6-18-10-12(16)8-14/h11-12,15-16H,1-10H2", "smiles": "ClCC(O)COCCCCCCOCC(O)CCl"}, {"compound_id": 3194068, "pref_name": "1,1-DIMETHYLCYCLOPENTANE", "inchikey": "QWHNJUXXYKPLQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14/c1-7(2)5-3-4-6-7/h3-6H2,1-2H3", "smiles": "CC1(C)CCCC1"}, {"compound_id": 3444041, "pref_name": "3,4-BIS(BENZYLOXY)FURAN-2,5-DICARBOXYLIC ACID", "inchikey": "ZHFHXTPKRGXQSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O7/c21-19(22)17-15(25-11-13-7-3-1-4-8-13)16(18(27-17)20(23)24)26-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22)(H,23,24)", "smiles": "OC(=O)c1oc(C(=O)O)c(OCc2ccccc2)c1OCc3ccccc3"}, {"compound_id": 3235008, "pref_name": "TETRASODIUM 2,2'-[CARBONYLBIS[IMINO(2-METHYL-4,1-PHENYLENE)AZO(2-METHYL-4,1-PHENYLENE)AZO]]BIS[5-[(4-SULPHONATOPHENYL)AZO]BENZENESULPHONATE]", "inchikey": "YDPZXLFCTSIAHS-UHFFFAOYSA-J", "inchi": "InChI=1/C53H44N14O13S4.4Na/c1-31-25-37(9-19-45(31)62-60-39-11-21-47(33(3)27-39)64-66-49-23-13-41(29-51(49)83(75,76)77)58-56-35-5-15-43(16-6-35)81(69,70)71)54-53(68)55-38-10-20-46(32(2)26-38)63-61-40-12-22-48(34(4)28-40)65-67-50-24-14-42(30-52(50)84(78,79)80)59-57-36-7-17-44(18-8-36)82(72,73)74;;;;/h5-30H,1-4H3,(H2,54,55,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])C=C3S(=O)(=O)[O-])C(=C2)C)C(=C1)C)NC5=CC=C(N=NC6=CC=C(N=NC7=CC=C(N=NC8=CC=C(C=C8)S(=O)(=O)[O-])C=C7S(=O)(=O)[O-])C(=C6)C)C(=C5)C"}, {"compound_id": 3452610, "pref_name": "5-CHLORO-2-{2-METHYL-4-[5-NITRO-1-(4-NITROBENZENESULFONYL)-2-OXO-1,2-DIHYDRO-INDOL-3-YLIDENEAMINO]-PHENYL}-ISOINDOLE-1,3-DIONE", "inchikey": "SYSJGCYHWYKYEN-ZXPTYKNPSA-N", "inchi": "InChI=1S/C29H16ClN5O9S/c1-15-12-17(3-10-24(15)32-27(36)21-9-2-16(30)13-22(21)28(32)37)31-26-23-14-19(35(41)42)6-11-25(23)33(29(26)38)45(43,44)20-7-4-18(5-8-20)34(39)40/h2-14H,1H3/b31-26-", "smiles": "Cc1cc(ccc1N2C(=O)c3ccc(Cl)cc3C2=O)\\N=C\\4/C(=O)N(c5ccc(cc45)[N+](=O)[O-])S(=O)(=O)c6ccc(cc6)[N+](=O)[O-]"}, {"compound_id": 3200805, "pref_name": "2,4-DICHLORO-N-HYDROXYANILINE", "inchikey": "UFVLBYBGSVNPQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2NO/c7-4-1-2-6(9-10)5(8)3-4/h1-3,9-10H", "smiles": "ONc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3225993, "pref_name": "1,1,2-TRICHLORO-2,3,3-TRIFLUOROCYCLOBUTANE", "inchikey": "YMUQFZZNJWUHMC-UHFFFAOYSA-N", "inchi": "InChI=1/C4H2Cl3F3/c5-2(6)1-3(8,9)4(2,7)10/h1H2", "smiles": "FC1(F)CC(Cl)(Cl)C1(F)Cl"}, {"compound_id": 3435912, "pref_name": "1-(3-BROMOPHENYL)-3-(FURAN-2-YL)-3-(PHENYLTHIO)PROPAN-1-ONE", "inchikey": "LCXLTQUKQXXQMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15BrO2S/c20-15-7-4-6-14(12-15)17(21)13-19(18-10-5-11-22-18)23-16-8-2-1-3-9-16/h1-12,19H,13H2", "smiles": "Brc1cccc(c1)C(=O)CC(Sc2ccccc2)c3occc3"}, {"compound_id": 3437814, "pref_name": "DIBENZYL 2,6-DIMETHYL-4-(2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "SIORMLOYFZHSSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H32N4O4S/c1-22-28(31(38)40-20-24-13-7-4-8-14-24)30(27-19-34-33(42-3)37(27)36-26-17-11-6-12-18-26)29(23(2)35-22)32(39)41-21-25-15-9-5-10-16-25/h4-19,30,35-36H,20-21H2,1-3H3", "smiles": "CSc1ncc(C2C(=C(C)NC(=C2C(=O)OCc3ccccc3)C)C(=O)OCc4ccccc4)n1Nc5ccccc5"}, {"compound_id": 3428123, "pref_name": "HEPTANOATE", "inchikey": "MNWFXJYAOYHMED-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)", "smiles": "CCCCCCC(=O)O"}, {"compound_id": 3212169, "pref_name": "CYCLOPENTANONE, 2-BUTYLIDENE-", "inchikey": "PJDOECJDCGNWBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-2-3-5-8-6-4-7-9(8)10/h5H,2-4,6-7H2,1H3/b8-5+", "smiles": "CCC/C=C/1CCCC1=O"}, {"compound_id": 3453077, "pref_name": "2-(1-(4-(4-(4-CHLOROBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "DTJWQHKFVUFPJK-JGYDOUFFSA-N", "inchi": "InChI=1S/C20H18ClN5OS/c1-12(24-25-20(22)28)15-5-9-17(10-6-15)26-13(2)23-18(19(26)27)11-14-3-7-16(21)8-4-14/h3-11H,1-2H3,(H3,22,25,28)/b18-11+,24-12+", "smiles": "C\\C(=N/NC(=S)N)\\c1ccc(cc1)N2C(=N\\C(=C\\c3ccc(Cl)cc3)\\C2=O)C"}, {"compound_id": 3210704, "pref_name": "2,4,6-TRIMETHYL-2,4,6-TRIS(3,3,3-TRIFLUOROPROPYL)CYCLOTRISILOXANE", "inchikey": "URZHQOCYXDNFGN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H21F9O3Si3/c1-25(7-4-10(13,14)15)22-26(2,8-5-11(16,17)18)24-27(3,23-25)9-6-12(19,20)21/h4-9H2,1-3H3", "smiles": "FC(F)(F)CC[Si]1(O[Si](O[Si](O1)(C)CCC(F)(F)F)(C)CCC(F)(F)F)C"}, {"compound_id": 3431717, "pref_name": "(3-(1-(CYCLOHEXANEMETHYLCARBAMOYL)ETHYL)PHENYL)(PHENYL)METHYL CYCLOHEXANEMETHYLCARBAMATE ", "inchikey": "RGJAKDDKYQLYNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H42N2O3/c1-23(30(34)32-21-24-12-5-2-6-13-24)27-18-11-19-28(20-27)29(26-16-9-4-10-17-26)36-31(35)33-22-25-14-7-3-8-15-25/h4,9-11,16-20,23-25,29H,2-3,5-8,12-15,21-22H2,1H3,(H,32,34)(H,33,35)", "smiles": "CC(C(=O)NCC1CCCCC1)c2cccc(c2)C(OC(=O)NCC3CCCCC3)c4ccccc4"}, {"compound_id": 3260527, "pref_name": "GUANOSINE CYCLIC 2',3'-(HYDROGEN PHOSPHATE)", "inchikey": "VKZAQJHLFAGZPB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10N5O6P/c10-9-12-6-4(7(15)13-9)11-2-14(6)8-5-3(1-18-8)19-21(16,17)20-5/h2-3,5,8H,1H2,(H,16,17)(H3,10,12,13,15)", "smiles": "O=P1(O)OC2COC(N3C=NC=4C(O)=NC(=NC43)N)C2O1"}, {"compound_id": 3436106, "pref_name": "(R)-ETHYL 5-AMINO-4-(2-METHOXYPHENYL)-2-METHYL-1,4,6,7,8,9-HEXAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "RYUHYOLRLQUVHQ-LJQANCHMSA-N", "inchi": "InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)15-10-6-8-12-17(15)28-3)21(24)14-9-5-7-11-16(14)26-22/h6,8,10,12,19H,4-5,7,9,11H2,1-3H3,(H3,24,25,26)/t19-/m1/s1", "smiles": "CCOC(=O)C1=C(C)Nc2nc3CCCCc3c(N)c2[C@@H]1c4ccccc4OC"}, {"compound_id": 3242714, "pref_name": "N-BUTYL-N-NITROSOUREA", "inchikey": "LSWOCDLIYSKTRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N3O2/c1-2-3-4-8(7-10)5(6)9/h2-4H2,1H3,(H2,6,9)", "smiles": "CCCCN(N=O)C(N)=O"}, {"compound_id": 3207389, "pref_name": "BUTYL (9Z,12R)-12-HYDROXYOCTADEC-9-ENOATE", "inchikey": "HGWAKQDTQVDVRP-OKULMJQMSA-N", "inchi": "InChI=1S/C22H42O3/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2/h12,15,21,23H,3-11,13-14,16-20H2,1-2H3/b15-12-/t21-/m1/s1", "smiles": "CCCCCCC(O)C/C=CCCCCCCCC(=O)OCCCC"}, {"compound_id": 3426810, "pref_name": "4-CHLORO-BENZOIC ACID", "inchikey": "XRHGYUZYPHTUJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)", "smiles": "OC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3438711, "pref_name": "N-[(E)-1-(6-METHYL-1H-BENZIMIDAZOL-2-YL)-2-PHENYLVINYL]-BENZAMIDE", "inchikey": "IWQKTMFJOWLDEP-RCCKNPSSSA-N", "inchi": "InChI=1S/C23H19N3O/c1-16-12-13-19-20(14-16)25-22(24-19)21(15-17-8-4-2-5-9-17)26-23(27)18-10-6-3-7-11-18/h2-15H,1H3,(H,24,25)(H,26,27)/b21-15+", "smiles": "Cc1ccc2nc([nH]c2c1)\\C(=C/c3ccccc3)\\NC(=O)c4ccccc4"}, {"compound_id": 3228556, "pref_name": "CLARITHROMYCIN N-OXIDE", "inchikey": "KDRPFIWYMNONLJ-KCBOHYOISA-N", "inchi": "InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1", "smiles": "[O-][N+](C)(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]3O"}, {"compound_id": 3435260, "pref_name": "5-METHYL-3-(PHENYLDISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "DOPIDDGQYFUVPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3S2/c1-7-10-9(12-11-7)14-13-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,12)", "smiles": "Cc1nc(SSc2ccccc2)n[nH]1"}, {"compound_id": 3254188, "pref_name": "[1R-(1A,2\u00df,5A)]-2-(ISOPROPYL)-5-METHYLCYCLOHEXANECARBOXYLIC ACID", "inchikey": "MNVSUVYRIVXDBK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-7(2)9-5-4-8(3)6-10(9)11(12)13/h7-10H,4-6H2,1-3H3,(H,12,13)", "smiles": "O=C(O)C1CC(C)CCC1C(C)C"}, {"compound_id": 3231475, "pref_name": "UREA, 1-(2-CHLOROETHYL)-3-(DICYCLOPROPYLMETHYL)-", "inchikey": "QIIOQYAACVZBNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17ClN2O/c11-5-6-12-10(14)13-9(7-1-2-7)8-3-4-8/h7-9H,1-6H2,(H2,12,13,14)", "smiles": "ClCCNC(=O)NC(C1CC1)C1CC1"}, {"compound_id": 3450563, "pref_name": "TERT-BUTYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLPENTANOATE", "inchikey": "WYLHKROTHLRNLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H30N4O5S/c1-8-20(9-2)16(23)21-11-18-15(19-21)27(24,25)13(10-12(3)4)14(22)26-17(5,6)7/h11-13H,8-10H2,1-7H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(CC(C)C)C(=O)OC(C)(C)C"}, {"compound_id": 3433393, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 4-METHOXYBENZOATE", "inchikey": "XCJVIIJQHWTBPL-LLISRVDRSA-N", "inchi": "InChI=1S/C49H68O13/c1-10-27(2)43-30(5)20-21-48(62-43)25-37-23-36(61-48)17-14-29(4)42(28(3)12-11-13-34-26-56-45-41(50)31(6)22-38(47(52)58-37)49(34,45)53)59-40-24-39(55-9)44(32(7)57-40)60-46(51)33-15-18-35(54-8)19-16-33/h11-16,18-19,22,27-28,30,32,36-45,50,53H,10,17,20-21,23-26H2,1-9H3/b12-11+,29-14+,34-13+/t27?,28-,30-,32-,36+,37-,38-,39-,40-,41+,42-,43+,44-,45+,48+,49+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)c5ccc(OC)cc5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3227187, "pref_name": "PENTASODIUM 2-[[8-AMINO-1-HYDROXY-3,6-DISULPHONATO-7-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "KUTFSISAXKZOFD-UHFFFAOYSA-I", "inchi": "InChI=1/C28H23N5O19S6.5Na/c29-24-23-14(11-21(55(40,41)42)25(24)32-30-15-3-1-4-16(13-15)53(35,36)10-9-52-58(49,50)51)12-22(56(43,44)45)26(27(23)34)33-31-19-8-7-17-18(28(19)57(46,47)48)5-2-6-20(17)54(37,38)39;;;;;/h1-8,11-13,34H,9-10,29H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(N=NC=2C(N)=C3C(O)=C(N=NC4=CC=C5C(C=CC=C5S(=O)(=O)[O-])=C4S(=O)(=O)[O-])C(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C1"}, {"compound_id": 3450048, "pref_name": "1,3,4,5-TETRA-O-ACETYL-2-DEOXY-2-N-HEXYLAMINO-D-GLUCOSE", "inchikey": "IACNHQLYSARMKX-MGXUXCEGSA-N", "inchi": "InChI=1S/C20H31NO9/c1-11(22)26-10-16-18(27-12(2)23)19(28-13(3)24)17(20(30-16)29-14(4)25)21-15-8-6-5-7-9-15/h15-21H,5-10H2,1-4H3/t16-,17-,18-,19-,20?/m1/s1", "smiles": "CC(=O)OC[C@H]1OC(OC(=O)C)[C@H](NC2CCCCC2)[C@@H](OC(=O)C)[C@@H]1OC(=O)C"}, {"compound_id": 3447988, "pref_name": "N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)BUTYRAMIDE", "inchikey": "XTDZVBLKCSAMJT-RGEXLXHISA-N", "inchi": "InChI=1S/C15H15F3N2OS/c1-3-5-13(21)19-14-20(9-10(2)22-14)12-7-4-6-11(8-12)15(16,17)18/h4,6-9H,3,5H2,1-2H3/b19-14-", "smiles": "CCCC(=O)\\N=C\\1/SC(=CN1c2cccc(c2)C(F)(F)F)C"}, {"compound_id": 3444090, "pref_name": "N-(3-CHLORO-4-FLUOROPHENYL)-4-(3-CHLOROPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "MXWJTZYGVILJDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2FN3OS/c1-9-15(17(25)23-12-5-6-14(21)13(20)8-12)16(24-18(26)22-9)10-3-2-4-11(19)7-10/h2-8,16H,1H3,(H,23,25)(H2,22,24,26)", "smiles": "CC1=C(C(NC(=S)N1)c2cccc(Cl)c2)C(=O)Nc3ccc(F)c(Cl)c3"}, {"compound_id": 3437270, "pref_name": "5-CHLORO-3-[3-CHLORO-2-(FURAN-2-YL)-4-OXOAZETIDIN-1-YLIMINO]INDOLIN-2-ONE", "inchikey": "RGSGHIJNJFBWSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2N3O3/c16-7-3-4-9-8(6-7)12(14(21)18-9)19-20-13(11(17)15(20)22)10-2-1-5-23-10/h1-6,11,13H,(H,18,19,21)", "smiles": "ClC1C(N(\\N=C\\2/C(=O)Nc3ccc(Cl)cc23)C1=O)c4occc4"}, {"compound_id": 3433808, "pref_name": "5-AMINO-3-(BENZYLTHIO)-6-(3-FLUOROPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "YZFJUJGFWPRRPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19FN6OS/c25-17-10-7-11-18(14-17)27-24-28-21-20(23(32)30(24)26)22(33-15-16-8-3-1-4-9-16)29-31(21)19-12-5-2-6-13-19/h1-14H,15,26H2,(H,27,28)", "smiles": "NN1C(=Nc2c(C1=O)c(SCc3ccccc3)nn2c4ccccc4)Nc5cccc(F)c5"}, {"compound_id": 3194025, "pref_name": "KINETIN", "inchikey": "QANMHLXAZMSUEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)", "smiles": "C(Nc1ncnc2nc[nH]c12)c3occc3"}, {"compound_id": 3250791, "pref_name": "4-TERT-BUTYL HYDROGEN N-((PHENYLMETHOXY)CARBONYL)-L-ASPARTATE", "inchikey": "HLSLRFBLVZUVIE-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H21NO6/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1", "smiles": "CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O"}, {"compound_id": 3224767, "pref_name": "3,3-DIMETHYL-1-P-TOLYLTRIAZENE", "inchikey": "PSNZDNVJMNLFKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3/c1-8-4-6-9(7-5-8)10-11-12(2)3/h4-7H,1-3H3", "smiles": "CN(C)N=Nc1ccc(C)cc1"}, {"compound_id": 3248509, "pref_name": "1,3,4-THIADIAZOLE, 2,5-BIS(TRIBROMOMETHYL)-", "inchikey": "PFIQGSKJYVDGCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Br6N2S/c5-3(6,7)1-11-12-2(13-1)4(8,9)10", "smiles": "BrC(Br)(Br)c1nnc(s1)C(Br)(Br)Br"}, {"compound_id": 3219536, "pref_name": "2-(METHYLTHIO)-1-(3-SULPHONATOPROPYL)QUINOLINIUM", "inchikey": "WMDSVEWSDJCYTK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15NO3S2/c1-18-13-8-7-11-5-2-3-6-12(11)14(13)9-4-10-19(15,16)17/h2-3,5-8H,4,9-10H2,1H3", "smiles": "O=S(=O)([O-])CCC[N+]1=C(SC)C=CC=2C=CC=CC21"}, {"compound_id": 3443542, "pref_name": "BENZOIC ACID VINYL ESTER", "inchikey": "KOZCZZVUFDCZGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2", "smiles": "C=COC(=O)c1ccccc1"}, {"compound_id": 3226646, "pref_name": "ROMIFENONE", "inchikey": "IFCMPBPUODFUNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO3/c15-12-4-2-1-3-11(12)13(16)5-6-14-7-9-17-10-8-14/h1-4,15H,5-10H2", "smiles": "Oc1ccccc1C(=O)CCN2CCOCC2"}, {"compound_id": 3433324, "pref_name": "3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-6-(4-NITROPHENYL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "ZNSXZCTWQWBQKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N7O2S2/c1-6-9(23-17-13-6)10-14-15-12-18(10)16-11(22-12)7-2-4-8(5-3-7)19(20)21/h2-5,12,15H,1H3", "smiles": "Cc1nnsc1C2=NNC3SC(=NN23)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3459746, "pref_name": "1-(5-(4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)-3-METHOXYPHENYL)-4,5-DIHYDRO-3-(4-METHOXYPHENYL)PYRAZOL-1-YL)ETHANONE", "inchikey": "FSAHGVVTZORJBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N6O6/c1-19(36)34-27(15-26(31-34)21-6-11-25(39-2)12-7-21)22-8-13-28(29(14-22)40-3)41-18-23-17-33(32-30-23)16-20-4-9-24(10-5-20)35(37)38/h4-14,17,27H,15-16,18H2,1-3H3", "smiles": "COc1ccc(cc1)C2=NN(C(C2)c3ccc(OCc4cn(Cc5ccc(cc5)[N+](=O)[O-])nn4)c(OC)c3)C(=O)C"}, {"compound_id": 3252554, "pref_name": "ISOPROPYL-O-CRESOL", "inchikey": "RECUKUPTGUEGMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3", "smiles": "CC(C)c1ccc(C)c(O)c1"}, {"compound_id": 2123707, "pref_name": "DILTIAZEM MALATE", "inchikey": "IUSFTUWHKCSCDY-BHDTVMLSSA-N", "inchi": "InChI=1S/C22H26N2O4S.C4H6O5/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;5-2(4(8)9)1-3(6)7/h5-12,20-21H,13-14H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/t20-,21+;/m1./s1", "smiles": "COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.O=C(O)CC(O)C(=O)O"}, {"compound_id": 3215962, "pref_name": "7-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(3-SULPHOPHENYL)AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "RZOLUHJNQNGEJW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H12Cl2N6O7S2/c20-17-23-18(21)25-19(24-17)22-10-4-5-13-9(6-10)7-14(36(32,33)34)15(16(13)28)27-26-11-2-1-3-12(8-11)35(29,30)31/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25)", "smiles": "O=S(=O)(O)C=1C=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)O)NC=4N=C(Cl)N=C(Cl)N4)C1"}, {"compound_id": 3247607, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 13 EO", "inchikey": "CCUFEHIPZGWREC-OUKQBFOZSA-N", "inchi": "InChI=1S/C44H89NO13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-46-21-23-48-25-27-50-29-31-52-33-35-54-37-39-56-41-43-58-44-42-57-40-38-55-36-34-53-32-30-51-28-26-49-24-22-47-20-18-45/h12-13H,2-11,14-45H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3238197, "pref_name": "BENZENAMINE, N-[4-[(1,3-DIMETHYLBUTYL)IMINO]-2,5-CYCLOHEXADIEN-1-YLIDENE]-", "inchikey": "LTVAIOLMQDKZTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3", "smiles": "CC(C)CC(C)N=C1C=CC(C=C1)=Nc1ccccc1"}, {"compound_id": 3196251, "pref_name": "BM-567", "inchikey": "WNIPBGJWMANRGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N4O5S/c1-2-3-7-12-19-18(23)21-28(26,27)17-13-15(22(24)25)10-11-16(17)20-14-8-5-4-6-9-14/h10-11,13-14,20H,2-9,12H2,1H3,(H2,19,21,23)", "smiles": "CCCCCNC(=O)NS(=O)(=O)c1cc(ccc1NC1CCCCC1)[N](=O)O"}, {"compound_id": 3441339, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(4-(TRIFLUOROMETHYL)PHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "WWZKKBGXUUCUFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClF3N4O3/c1-17(2,3)26-16(27)14(19)12(8-23-26)28-9-13-24-25-15(29-13)10-4-6-11(7-5-10)18(20,21)22/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 2321759, "pref_name": "METAPROTERENOL", "inchikey": "LMOINURANNBYCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3", "smiles": "CC(C)NCC(O)c1cc(O)cc(O)c1"}, {"compound_id": 3196458, "pref_name": "(4-HYDROXY-3-METHYL-2-BUTENYL)GUANIDINE", "inchikey": "YEVAUEKXKYEZAL-UHFFFAOYSA-N", "smiles": "CC(=CCN=C(N)N)CO"}, {"compound_id": 3256422, "pref_name": "FURTERENE", "inchikey": "HCNBCFYKPSFHLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N7O/c11-7-5(4-2-1-3-18-4)14-6-8(12)16-10(13)17-9(6)15-7/h1-3H,(H6,11,12,13,15,16,17)", "smiles": "Nc1nc(N)c2nc(c(N)nc2n1)c3occc3"}, {"compound_id": 3244738, "pref_name": "ACETYL-L-CARNITINE", "inchikey": "RDHQFKQIGNGIED-MRVPVSSYSA-N", "inchi": "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1", "smiles": "CC(=O)OC(CC(=O)O)C[N+](C)(C)C"}, {"compound_id": 3200458, "pref_name": "DIISOPROPYLBENZENE", "inchikey": "OKIRBHVFJGXOIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18/c1-9(2)11-7-5-6-8-12(11)10(3)4/h5-10H,1-4H3", "smiles": "CC(C)c1ccccc1C(C)C"}, {"compound_id": 3245664, "pref_name": "2-FLUOROPHENYLACETIC ACID", "inchikey": "RPTRFSADOICSSK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "O=C(O)CC=1C=CC=CC1F"}, {"compound_id": 3252059, "pref_name": "N-HEXADEC-7-EN-1-YL-D-GLUCONAMIDE", "inchikey": "QEUIGPGHVGGFQM-UGPOCSOWSA-N", "inchi": "InChI=1S/C22H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-22(29)21(28)20(27)19(26)18(25)17-24/h9-10,18-21,24-28H,2-8,11-17H2,1H3,(H,23,29)/b10-9+/t18-,19-,20+,21-/m1/s1", "smiles": "CCCCCCCCC=CCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3428546, "pref_name": "(5-BENZYL-4,4,6-TRIOXO-5,6-DIHYDRO-4H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-7-YL)-ACETIC ACID ETHYL ESTER", "inchikey": "KGYHIYUDRCLOFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O5S2/c1-2-23-15(19)9-17-13-10-24-11-14(13)25(21,22)18(16(17)20)8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3", "smiles": "CCOC(=O)CN1C(=O)N(Cc2ccccc2)S(=O)(=O)c3cscc13"}, {"compound_id": 3216772, "pref_name": "ROTRAXATE", "inchikey": "NVBZUCIQNYPGCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO3/c18-11-13-3-8-15(9-4-13)17(21)14-6-1-12(2-7-14)5-10-16(19)20/h1-2,6-7,13,15H,3-5,8-11,18H2,(H,19,20)", "smiles": "NCC1CCC(CC1)C(=O)c2ccc(CCC(O)=O)cc2"}, {"compound_id": 3257780, "pref_name": "<U+03B7>-1H-INDOL-3-YL-A,A,E-TRIMETHYL-1H-INDOLE-3-HEPTANOL", "inchikey": "QWWDRNFZSAZCQE-UHFFFAOYSA-N", "inchi": "InChI=1/C26H32N2O/c1-18(9-8-14-26(2,3)29)15-21(22-16-27-24-12-6-4-10-19(22)24)23-17-28-25-13-7-5-11-20(23)25/h4-7,10-13,16-18,21-23,29H,8-9,14-15H2,1-3H3", "smiles": "OC(C)(C)CCCC(C)CC(C1C=NC=2C=CC=CC21)C3C=NC=4C=CC=CC43"}, {"compound_id": 3193712, "pref_name": "N-METHYLACRYLAMIDE", "inchikey": "YPHQUSNPXDGUHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO/c1-3-4(6)5-2/h3H,1H2,2H3,(H,5,6)", "smiles": "CNC(=O)C=C"}, {"compound_id": 3246771, "pref_name": "DELCOSINE", "inchikey": "BMZNJVXOLCBDPZ-MMEYHWMQSA-N", "inchi": "InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17?,18-,19+,20?,21+,22-,23?,24?/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)COC"}, {"compound_id": 3224221, "pref_name": "2-(METHYLTHIOMETHYL)-3-PHENYLPROPENAL", "inchikey": "QJDHQEQDIWDMOT-YRNVUSSQSA-N", "inchi": "InChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b11-7+", "smiles": "CSC/C(=C/C1=CC=CC=C1)/C=O;CSC/C(C=O)=C/c1ccccc1"}, {"compound_id": 3261449, "pref_name": "MERCURY, [?-[DODECYLBUTANEDIOATO(2-)-O:O]]DIPHENYLDI-", "inchikey": "MQEJYIMYBBHTMM-UHFFFAOYSA-L", "inchi": "InChI=1S/C16H30O4.2C6H5.2Hg/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;2*1-2-4-6-5-3-1;;/h14H,2-13H2,1H3,(H,17,18)(H,19,20);2*1-5H;;/q;;;2*+1/p-2", "smiles": "CCCCCCCCCCCCC(CC(=O)O[Hg]c1ccccc1)C(=O)O[Hg]c2ccccc2"}, {"compound_id": 2320742, "pref_name": "MILCICLIB", "inchikey": "RXZMYLDMFYNEIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)", "smiles": "CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2"}, {"compound_id": 3238584, "pref_name": "NOCARDAMIN", "inchikey": "NHKCCADZVLTPPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)", "smiles": "C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O)O"}, {"compound_id": 3240292, "pref_name": "2-[4-[[4-[[1-ETHYL-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-5-(SULPHOMETHYL)-3-PYRIDYL]AZO]BENZOYL]AMINO]PHENYL]-6-METHYLBENZOTHIAZOLE-7-SULPHONIC ACID", "inchikey": "XCACOLZBPNOWJP-UHFFFAOYSA-N", "inchi": "InChI=1/C30H27N5O9S3/c1-4-35-29(37)22(15-46(39,40)41)17(3)24(30(35)38)34-33-21-12-6-18(7-13-21)27(36)31-20-10-8-19(9-11-20)28-32-23-14-5-16(2)26(25(23)45-28)47(42,43)44/h5-14,38H,4,15H2,1-3H3,(H,31,36)(H,39,40,41)(H,42,43,44)", "smiles": "O=C(NC1=CC=C(C=C1)C2=NC=3C=CC(=C(C3S2)S(=O)(=O)O)C)C4=CC=C(N=NC5=C(O)N(C(=O)C(=C5C)CS(=O)(=O)O)CC)C=C4"}, {"compound_id": 3236172, "pref_name": "DIISOTRIDECYL 10-ETHYL-10-[[3-[[3-(ISOTRIDECYLOXY)-3-OXOPROPYL]THIO]-1-OXOPROPOXY]METHYL]-8,12-DIOXA-4,16-DITHIANONADECANEDIOATE", "inchikey": "WVQGDAYITVCNMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C63H116O12S3/c1-8-63(51-73-60(67)39-48-76-45-36-57(64)70-42-30-24-18-12-9-15-21-27-33-54(2)3,52-74-61(68)40-49-77-46-37-58(65)71-43-31-25-19-13-10-16-22-28-34-55(4)5)53-75-62(69)41-50-78-47-38-59(66)72-44-32-26-20-14-11-17-23-29-35-56(6)7/h54-56H,8-53H2,1-7H3", "smiles": "CCC(COC(=O)CCSCCC(=O)OCCCCCCCCCCC(C)C)(COC(=O)CCSCCC(=O)OCCCCCCCCCCC(C)C)COC(=O)CCSCCC(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3436007, "pref_name": "3-(2-METHOXYPHENYL)-5-(4-METHOXYPHENYL)AMINO-6-(4-METHOXYPHENYL)THIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "XNLIQUYUMNAWIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N4O4S2/c1-32-18-12-8-16(9-13-18)27-25-28-23-22(24(31)29(25)17-10-14-19(33-2)15-11-17)36-26(35)30(23)20-6-4-5-7-21(20)34-3/h4-15H,1-3H3,(H,27,28)", "smiles": "COc1ccc(NC2=NC3=C(SC(=S)N3c4ccccc4OC)C(=O)N2c5ccc(OC)cc5)cc1"}, {"compound_id": 3223059, "pref_name": "SEDININE", "inchikey": "OLFGPECRQXQUAG-IWCQGFGOSA-N", "smiles": "C[C@H](C[C@@H]1C=CC[C@H](N1C)C[C@@H](C2=CC=CC=C2)O)O"}, {"compound_id": 3442771, "pref_name": "3-(5-(4-(DIMETHYLAMINO)PHENYL)-1,3,4-OXADIAZOL-2-YL)-2-(4-METHYLSTYRYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "OABAHDMPBHZPFO-SFQUDFHCSA-N", "inchi": "InChI=1S/C27H23N5O2/c1-18-8-10-19(11-9-18)12-17-24-28-23-7-5-4-6-22(23)26(33)32(24)27-30-29-25(34-27)20-13-15-21(16-14-20)31(2)3/h4-17H,1-3H3/b17-12+", "smiles": "CN(C)c1ccc(cc1)c2oc(nn2)N3C(=Nc4ccccc4C3=O)\\C=C\\c5ccc(C)cc5"}, {"compound_id": 3433946, "pref_name": "1-PHENYL-3-METHYL-5-(4-FLUOROPHENYLTHIO)-4-PYRAZOLALDOXIME-(5-CHLORO-3-METHYL-1-(4-CHLOROPHENYL)-PYRAZOL-4-YLMETHYLETHER", "inchikey": "OLBGRPVZXJEKFT-KPGMTVGESA-N", "inchi": "InChI=1S/C28H22Cl2FN5OS/c1-18-25(16-32-37-17-26-19(2)33-35(27(26)30)23-12-8-20(29)9-13-23)28(38-24-14-10-21(31)11-15-24)36(34-18)22-6-4-3-5-7-22/h3-16H,17H2,1-2H3/b32-16+", "smiles": "Cc1nn(c(Cl)c1CO\\N=C\\c2c(C)nn(c2Sc3ccc(F)cc3)c4ccccc4)c5ccc(Cl)cc5"}, {"compound_id": 3454719, "pref_name": "5-(2-CHLOROETHYL)-5-ETHYL-2-(3-METHYL-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)THIAZOL-4(5H)-ONE", "inchikey": "LCCXIQFBHLLBCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2O2S/c1-3-16(8-9-17)14(20)18-15(22-16)19-11(2)10-21-13-7-5-4-6-12(13)19/h4-7,11H,3,8-10H2,1-2H3", "smiles": "CCC1(CCCl)SC(=NC1=O)N2C(C)COc3ccccc23"}, {"compound_id": 3241052, "pref_name": "3,6-DICHLORO-2-(TRICHLOROMETHYL)PYRIDINE", "inchikey": "MWFCRQNUHFSUNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl5N/c7-3-1-2-4(8)12-5(3)6(9,10)11/h1-2H", "smiles": "Clc1ccc(Cl)c(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3255235, "pref_name": "PIPERIDIN-3-OL", "inchikey": "BIWOSRSKDCZIFM-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11NO/c7-5-2-1-3-6-4-5/h5-7H,1-4H2", "smiles": "OC1CNCCC1"}, {"compound_id": 3245640, "pref_name": "3-CYCLOHEXENE-1-METHANOL, .ALPHA.,.ALPHA.,4-TRIMETHYL-, 1-FORMATE", "inchikey": "IPYLQIQMGUZFCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-9-4-6-10(7-5-9)11(2,3)13-8-12/h4,8,10H,5-7H2,1-3H3", "smiles": "CC1=CCC(CC1)C(C)(C)OC=O"}, {"compound_id": 3197602, "pref_name": "3,6-ACRIDINEDIAMINE, 2,7-DIMETHYL-", "inchikey": "HGHJYCKSBMCGRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16/h3-7H,16-17H2,1-2H3", "smiles": "[Cl-].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N.[H+]"}, {"compound_id": 3252972, "pref_name": "1-(2-NITROPHENYL)ETHYL ACRYLATE", "inchikey": "RNYPOUOIGJXNMU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NO4/c1-3-11(13)16-8(2)9-6-4-5-7-10(9)12(14)15/h3-8H,1H2,2H3", "smiles": "O=C(OC(C=1C=CC=CC1[N+](=O)[O-])C)C=C"}, {"compound_id": 3240103, "pref_name": "CYCLODODECANONE", "inchikey": "SXVPOSFURRDKBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2", "smiles": "O=C1CCCCCCCCCCC1"}, {"compound_id": 3223884, "pref_name": "1-(4-CHLORO-1-PHENYLBUTYL)-4-FLUOROBENZENE", "inchikey": "LJSMZTZPLOWAHK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16ClF/c17-12-4-7-16(13-5-2-1-3-6-13)14-8-10-15(18)11-9-14/h1-3,5-6,8-11,16H,4,7,12H2", "smiles": "FC1=CC=C(C=C1)C(C=2C=CC=CC2)CCCCl"}, {"compound_id": 3445710, "pref_name": "N'-(1-(2-BROMOPHENYL)ETHYLIDENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "DMWNSKXFACQCKA-HYARGMPZSA-N", "inchi": "InChI=1S/C20H17BrN2O2/c1-14(16-9-4-5-11-18(16)21)22-23-20(24)13-25-19-12-6-8-15-7-2-3-10-17(15)19/h2-12H,13H2,1H3,(H,23,24)/b22-14+", "smiles": "C\\C(=N/NC(=O)COc1cccc2ccccc12)\\c3ccccc3Br"}, {"compound_id": 3246823, "pref_name": "MENGLYTATE", "inchikey": "DXGZIMYAPNIRHS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O3/c1-5-16-9-14(15)17-13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3", "smiles": "O=C(OC1CC(C)CCC1C(C)C)COCC"}, {"compound_id": 3455455, "pref_name": "N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)-N-M-TOLYLACETAMIDE", "inchikey": "NDXSDCDWJYGAES-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F3N2O3/c1-9-5-4-6-11(7-9)20(3)12(21)8-22-14-10(2)13(19-23-14)15(16,17)18/h4-7H,8H2,1-3H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2cccc(C)c2"}, {"compound_id": 3218574, "pref_name": "DISPERSE RED 1 ACRYLATE", "inchikey": "MOUZYIAKMYUILJ-QZQOTICOSA-N", "inchi": "InChI=1S/C19H20N4O4/c1-3-19(24)27-14-13-22(4-2)17-9-5-15(6-10-17)20-21-16-7-11-18(12-8-16)23(25)26/h3,5-12H,1,4,13-14H2,2H3/b21-20+", "smiles": "CCN(CCOC(=O)C=C)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)[N+]([O-])=O"}, {"compound_id": 3217828, "pref_name": "AR-E36 8-METHYLBENZ(A)ANTHRACENE", "inchikey": "IJGWKTGQVIDRLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14/c1-13-5-4-7-15-12-19-16(11-18(13)15)10-9-14-6-2-3-8-17(14)19/h2-12H,1H3", "smiles": "Cc1cccc2cc3c(ccc4ccccc34)cc12"}, {"compound_id": 3247895, "pref_name": "BAYER 22408", "inchikey": "OQMPNMGXNJHPJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16NO5PS/c1-3-20-23(24,21-4-2)22-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3", "smiles": "CCO[P](=S)(OCC)ON1C(=O)c2cccc3cccc(C1=O)c23"}, {"compound_id": 3215015, "pref_name": "1,2-PROPANEDIAMINE, N,N,N',N',2-PENTAMETHYL-", "inchikey": "IHOVNUMTDBCBAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2/c1-8(2,10(5)6)7-9(3)4/h7H2,1-6H3", "smiles": "CN(C)CC(C)(C)N(C)C"}, {"compound_id": 3454823, "pref_name": "6-FLUORO-1,1-DIMETHYL-5,7-DINITRO-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "YGURNZMIGZHASV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13FN2O4/c1-12(2)5-3-4-7-8(12)6-9(14(16)17)10(13)11(7)15(18)19/h6H,3-5H2,1-2H3", "smiles": "CC1(C)CCCc2c(c(F)c(cc12)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3442510, "pref_name": "4-METHYL-2-OXO-2H-CHROMEN-7-YL TETRADECANOATE", "inchikey": "GXPBVRKZYNQZNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(25)27-20-15-16-21-19(2)17-24(26)28-22(21)18-20/h15-18H,3-14H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)Oc1ccc2C(=CC(=O)Oc2c1)C"}, {"compound_id": 3251971, "pref_name": "BENZONITRILE, 4-[2-(2-BENZOFURANYL)ETHENYL]-", "inchikey": "CXNNRNMUZUHBDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11NO/c18-12-14-7-5-13(6-8-14)9-10-16-11-15-3-1-2-4-17(15)19-16/h1-11H/b10-9+", "smiles": "N#Cc1ccc(/C=C/c2cc3c(o2)cccc3)cc1"}, {"compound_id": 2321986, "pref_name": "ETHANE DIMETHANE SULFONATE", "inchikey": "QSQFARNGNIZGAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O6S2/c1-11(5,6)9-3-4-10-12(2,7)8/h3-4H2,1-2H3", "smiles": "CS(=O)(=O)OCCOS(C)(=O)=O"}, {"compound_id": 3433979, "pref_name": "2-(4-CHLOROPHENOXY)-N'-(2-OXOINDOLIN-3-YLIDENE)ACETOHYDRAZONIC(O,O-DIETHYL PHOSPHOROTHIOIC)ANHYDRIDE", "inchikey": "FWTSHBSPCNMJTF-NKFKGCMQSA-N", "inchi": "InChI=1S/C20H21ClN3O5PS/c1-3-27-30(31,28-4-2)29-18(13-26-15-11-9-14(21)10-12-15)23-24-19-16-7-5-6-8-17(16)22-20(19)25/h5-12H,3-4,13H2,1-2H3,(H,22,24,25)/b23-18-", "smiles": "CCOP(=S)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\COc3ccc(Cl)cc3"}, {"compound_id": 3220493, "pref_name": "4-CHLOROPHENYL PHENYL SULFONE", "inchikey": "OFCFYWOKHPOXKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H", "smiles": "Clc1ccc(cc1)S(=O)(=O)c1ccccc1"}, {"compound_id": 3446881, "pref_name": "REL-ALDRIN", "inchikey": "HNSZJJAOLVQMQU-DIFDVCDBSA-N", "inchi": "InChI=1S/C12H10Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h4-7H,1-3H2/t4-,5+,6-,7+,10-,11+", "smiles": "ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]4CC[C@H](C4)[C@H]3[C@]1(Cl)C2(Cl)Cl"}, {"compound_id": 3211226, "pref_name": "3,4,5-TRICHLORONITROBENZENE", "inchikey": "HHLCSFGOTLUREE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H", "smiles": "[O-][N+](=O)c1cc(Cl)c(Cl)c(Cl)c1"}, {"compound_id": 3209344, "pref_name": "3,4,5-TRIMETHOXYPHENYLACETONITRILE", "inchikey": "ACFJNTXCEQCDBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3", "smiles": "COc1cc(CC#N)cc(OC)c1OC"}, {"compound_id": 2125792, "pref_name": "ANACETRAPIB", "inchikey": "MZZLGJHLQGUVPN-HAWMADMCSA-N", "inchi": "InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1", "smiles": "COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C"}, {"compound_id": 3439039, "pref_name": "1-{[(4-SULFAMOYL)-PHENYLCARBAMOYL]-METHYL}-PYRIDINIUM CHLORIDE", "inchikey": "CGMMTFIVBXJMIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3S.ClH/c14-20(18,19)12-6-4-11(5-7-12)15-13(17)10-16-8-2-1-3-9-16;/h1-9H,10H2,(H2-,14,15,17,18,19);1H", "smiles": "[Cl-].NS(=O)(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1"}, {"compound_id": 3443127, "pref_name": "2-(3'-P-TOLYL-SYDNON-4'-YLIDENE)-5-PHENYL-[1,3,4]-THIADIAZOL-2-YL-AMINE", "inchikey": "CKOCUYNIBINWCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N5O2S/c1-12-7-9-14(10-8-12)23-15(17(24)25-22-23)11-19-18-21-20-16(26-18)13-5-3-2-4-6-13/h2-11H,1H3", "smiles": "Cc1ccc(cc1)[n+]2noc([O-])c2\\C=N\\c3nnc(s3)c4ccccc4"}, {"compound_id": 3453154, "pref_name": "ETHYL 2-AMINO-4-(2,6-DICHLORO(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-PHENYLAMINO-1,4,6,7,8,-PENTAHYDRO QUINOLINE-3-CARBOXYLATE", "inchikey": "DUYXWGFNNLYMMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28Cl2N4O3/c1-4-38-28(37)25-23(19-13-16-12-17(30)10-11-20(16)33-26(19)31)24-21(14-29(2,3)15-22(24)36)35(27(25)32)34-18-8-6-5-7-9-18/h5-13,23,34H,4,14-15,32H2,1-3H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccccc2)C3=C(C1c4cc5cc(Cl)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3198912, "pref_name": "5-(4-ISOPROPYL-1-CYCLOHEXEN-1-YL)PENT-4-ENAL", "inchikey": "LAULSHVBQKQWBA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-12(2)14-9-7-13(8-10-14)6-4-3-5-11-15/h4,6-7,11-12,14H,3,5,8-10H2,1-2H3", "smiles": "O=CCCC=CC1=CCC(CC1)C(C)C"}, {"compound_id": 3215824, "pref_name": "4-MORPHOLINAMINE (9CI)", "inchikey": "MKQLBNJQQZRQJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O/c5-6-1-3-7-4-2-6/h1-5H2", "smiles": "NN1CCOCC1"}, {"compound_id": 3228083, "pref_name": "1-PHENYL-3-[4-[2-(4,4'-DIFLUOROBENZHYDRYLOXY)ETHYL]PIPERAZINO]-1-PROPANOL", "inchikey": "FRNMVZXBCHKPGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32F2N2O2/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)34-21-20-32-18-16-31(17-19-32)15-14-27(33)22-4-2-1-3-5-22/h1-13,27-28,33H,14-21H2", "smiles": "c1ccc(cc1)C(CCN1CCN(CC1)CCOC(c1ccc(cc1)F)c1ccc(cc1)F)O"}, {"compound_id": 3237072, "pref_name": "1,2-DIHYDRO-2,2,4-TRIMETHYL-6-PHENYLQUINOLINE", "inchikey": "XKBGEVHKVFIMLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N/c1-13-12-18(2,3)19-17-10-9-15(11-16(13)17)14-7-5-4-6-8-14/h4-12,19H,1-3H3", "smiles": "CC1=CC(C)(C)NC2=C1C=C(C=C2)C1=CC=CC=C1"}, {"compound_id": 3438480, "pref_name": "N-[(E)-1-(6-NITRO-1H-BENZIMIDAZOL-2-YL)-2-PHENYLVINYL]BENZAMIDE", "inchikey": "LCCZSRQVSUVAHS-DEDYPNTBSA-N", "inchi": "InChI=1S/C22H16N4O3/c27-22(16-9-5-2-6-10-16)25-20(13-15-7-3-1-4-8-15)21-23-18-12-11-17(26(28)29)14-19(18)24-21/h1-14H,(H,23,24)(H,25,27)/b20-13+", "smiles": "[O-][N+](=O)c1ccc2nc([nH]c2c1)\\C(=C/c3ccccc3)\\NC(=O)c4ccccc4"}, {"compound_id": 2122980, "pref_name": "AMINOSALICYLIC ACID", "inchikey": "WUBBRNOQWQTFEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)", "smiles": "Nc1ccc(C(=O)O)c(O)c1"}, {"compound_id": 3255060, "pref_name": "GLYCOSINE", "inchikey": "XVPZRKIQCKKYNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3", "smiles": "CN1C(CC2=CC=CC=C2)=NC(=O)C2=CC=CC=C12"}, {"compound_id": 3216219, "pref_name": "1-ETHYLPIPERIDIN-3-ONE HYDROCHLORIDE", "inchikey": "JLBJGYHSFYAUDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO.ClH/c1-2-8-5-3-4-7(9)6-8;/h2-6H2,1H3;1H", "smiles": "Cl.O=C1CN(CC)CCC1"}, {"compound_id": 3222947, "pref_name": "N-(9,10-DIHYDRO-9,10-DIOXOANTHRACEN-1-YL)-7-OXO-7H-BENZO[E]PERIMIDINE-4-CARBOXAMIDE", "inchikey": "PJBUAUDOFQVXSU-UHFFFAOYSA-N", "inchi": "InChI=1/C30H15N3O4/c34-27-16-7-2-1-6-15(16)25-24-20(27)12-13-21(26(24)32-14-31-25)30(37)33-22-11-5-10-19-23(22)29(36)18-9-4-3-8-17(18)28(19)35/h1-14H,(H,33,37)", "smiles": "O=C(NC1=CC=CC=2C(=O)C=3C=CC=CC3C(=O)C12)C=4C=CC=5C(=O)C=6C=CC=CC6C7=NC=NC4C75"}, {"compound_id": 3447747, "pref_name": "N,N-(PHENYL-1,2,3,4-THIATRIAZOL-5-YL)-2,4-DIHYDROXYTHIOBENZAMID", "inchikey": "AOTYYOJZIRHKSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N4O2S2/c19-10-6-7-11(12(20)8-10)13(21)18(14-15-16-17-22-14)9-4-2-1-3-5-9/h1-8,19-20H", "smiles": "Oc1ccc(C(=S)N(c2ccccc2)c3nnns3)c(O)c1"}, {"compound_id": 3252758, "pref_name": "PHENOL, 5-CHLORO-2-NITRO-", "inchikey": "MZDBQSFPAMTTIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H", "smiles": "Oc1cc(Cl)ccc1[N+]([O-])=O"}, {"compound_id": 3230704, "pref_name": "4-HYDROXY-N-METHYL-3-NITROBENZENESULPHONAMIDE", "inchikey": "ORCOFVZAETWNGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O5S/c1-8-15(13,14)5-2-3-7(10)6(4-5)9(11)12/h2-4,8,10H,1H3", "smiles": "CNS(=O)(=O)c1ccc(O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3451882, "pref_name": "NONYLOXYMETHYL-3-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "WXLYHGCFUBMHFO-IWSIBTJSSA-N", "inchi": "InChI=1S/C16H26N2O2.ClH/c1-2-3-4-5-6-7-8-12-20-15-18-11-9-10-16(14-18)13-17-19;/h9-11,13-14H,2-8,12,15H2,1H3;1H/b17-13+;", "smiles": "[Cl-].CCCCCCCCCOC[n+]1cccc(\\C=N\\O)c1"}, {"compound_id": 3437784, "pref_name": "3-METHYL-2-[4-(2-HYDROXYETHYL)-1-PIPERAZINYLCARBONYL]-4H-1,4-BENZOTHIAZINE", "inchikey": "HCDJVUDGDLFUTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O2S/c1-12-15(22-14-5-3-2-4-13(14)17-12)16(21)19-8-6-18(7-9-19)10-11-20/h2-5,17,20H,6-11H2,1H3", "smiles": "CC1=C(Sc2ccccc2N1)C(=O)N3CCN(CCO)CC3"}, {"compound_id": 3244909, "pref_name": "1,2-OCTANEDIYL DIACETATE", "inchikey": "RANGUUYBFDYGLF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O4/c1-4-5-6-7-8-12(16-11(3)14)9-15-10(2)13/h12H,4-9H2,1-3H3", "smiles": "O=C(OCC(OC(=O)C)CCCCCC)C"}, {"compound_id": 3242155, "pref_name": "FENCAMINE", "inchikey": "QYWNPBSGHIFEQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N6O2/c1-13(12-14-8-6-5-7-9-14)23(2)11-10-20-18-21-15-16(22-18)24(3)19(27)25(4)17(15)26/h5-9,13H,10-12H2,1-4H3,(H2,20,21,22)", "smiles": "[H+].[Cl-].CC(Cc1ccccc1)N(C)CCNc2[nH]c3C(=O)N(C)C(=O)N(C)c3n2"}, {"compound_id": 3438771, "pref_name": "DIMETHYL 4-{4-[2-(1 H-IMIDAZOL-1-YL)-2-OXOETHOXY]-3-METHOXYPHENYL}-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "QBVPJYHYESUZIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O7/c1-13-19(22(28)31-4)21(20(14(2)25-13)23(29)32-5)15-6-7-16(17(10-15)30-3)33-11-18(27)26-9-8-24-12-26/h6-10,12,21,25H,11H2,1-5H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)n3ccnc3)c(OC)c2)C(=O)OC)C"}, {"compound_id": 3198285, "pref_name": "ACEPHYLLINE", "inchikey": "HCYFGRCYSCXKNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)", "smiles": "Cn1c2ncn(CC(O)=O)c2c(=O)n(C)c1=O"}, {"compound_id": 2124987, "pref_name": "PIPECURONIUM BROMIDE", "inchikey": "TXWBOBJCRVVBJF-YTGGZNJNSA-L", "inchi": "InChI=1S/C35H62N4O4.2BrH/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36;;/h26-33H,9-23H2,1-8H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1", "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.[Br-].[Br-]"}, {"compound_id": 3447246, "pref_name": "(4'R,5AS,6AR,12AS,12BR)-9-((R)-1-((1R,2S,4S,6R)-2-HYDROXY-1,6-DIMETHYL-3,7-DIOXABICYCLO[4.1.0]HEPTAN-4-YL)ETHYL)-12B-METHYL-4,5A,6,6A,11,12,12A,12B-OCTAHYDRO-1H-CHRYSENO[6-B]OXIREN-1-ONE", "inchikey": "CPHPTFZOHUSPRV-XONMAJSFSA-N", "inchi": "InChI=1S/C28H34O5/c1-15(21-14-25(2)27(4,33-25)24(30)31-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23-28(32-23)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23-24,30H,8,10-11,13-14H2,1-4H3/t15-,19+,20+,21+,23+,24+,25-,26+,27+,28+/m1/s1", "smiles": "C[C@@H]([C@@H]1C[C@@]2(C)O[C@@]2(C)[C@@H](O)O1)c3ccc4[C@@H]5C[C@@H]6O[C@@]67CC=CC(=O)[C@]7(C)[C@H]5CCc4c3"}, {"compound_id": 3254677, "pref_name": "TETRAKIS(2,3-EPOXYPROPYL) CYCLOHEXANE-1,1,3,3-TETRAPROPIONATE", "inchikey": "HOPBTWCXHDBJFB-UHFFFAOYSA-N", "inchi": "InChI=1/C30H44O12/c31-25(39-16-21-12-35-21)2-8-29(9-3-26(32)40-17-22-13-36-22)6-1-7-30(20-29,10-4-27(33)41-18-23-14-37-23)11-5-28(34)42-19-24-15-38-24/h21-24H,1-20H2", "smiles": "O=C(OCC1OC1)CCC2(CCC(=O)OCC3OC3)CCCC(CCC(=O)OCC4OC4)(CCC(=O)OCC5OC5)C2"}, {"compound_id": 3220890, "pref_name": "SODIUM 4-METHYLPENTYL SULPHATE", "inchikey": "DIJWHGFNNPIUTC-UHFFFAOYSA-M", "inchi": "InChI=1/C6H14O4S.Na/c1-6(2)4-3-5-10-11(7,8)9;/h6H,3-5H2,1-2H3,(H,7,8,9);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OCCCC(C)C"}, {"compound_id": 3460876, "pref_name": "TRANS-3-(2,4,5-TRIMETHOXYPHENYL)PROP-2-ENAL", "inchikey": "DNAVOCNYHNNEQI-SNAWJCMRSA-N", "inchi": "InChI=1S/C12H14O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-8H,1-3H3/b5-4+", "smiles": "COc1cc(OC)c(\\C=C\\C=O)cc1OC"}, {"compound_id": 3225807, "pref_name": "2,3-DIHYDRO-2,2-DIMETHYL-3,7-BENZOFURANDIOL", "inchikey": "CNFFSKAZCVPTPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-10(2)9(12)6-4-3-5-7(11)8(6)13-10/h3-5,9,11-12H,1-2H3", "smiles": "CC1(C)Oc2c(O)cccc2C1O"}, {"compound_id": 3247574, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(3-HYDROXYPROPYL)AMINO]-", "inchikey": "LUYYUZYWBTWOFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O4/c23-11-3-9-21-15-7-8-16(22-10-4-12-24)18-17(15)19(25)13-5-1-2-6-14(13)20(18)26/h1-2,5-8,21-24H,3-4,9-12H2", "smiles": "OCCCNc1ccc(NCCCO)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3203919, "pref_name": "3-((2-METHYL-3-FURYL)THIO)-2-BUTANONE", "inchikey": "AOEYNSLUBHRZPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2S/c1-6(10)8(3)12-9-4-5-11-7(9)2/h4-5,8H,1-3H3", "smiles": "Cc1occc1SC(C)C(C)=O"}, {"compound_id": 3200845, "pref_name": "L-SERINE", "inchikey": "MTCFGRXMJLQNBG-REOHCLBHSA-N", "inchi": "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1", "smiles": "N[C@@H](CO)C(=O)O"}, {"compound_id": 3223877, "pref_name": "5H-DIBENZO(A,D)CYCLOHEPTENE, 10,11-DIHYDRO-5-CHLORO-", "inchikey": "QPERNSDCEUTOTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2", "smiles": "ClC1c2ccccc2CCc2c1cccc2"}, {"compound_id": 3226665, "pref_name": "3H-PYRAZOL-3-ONE, 2-(3-AMINOPHENYL)-2,4-DIHYDRO-5-METHYL-", "inchikey": "LCYJOUXSUHOSCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5,11H2,1H3", "smiles": "CC1=NN(C(=O)C1)c1cccc(N)c1"}, {"compound_id": 3242519, "pref_name": "2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-ACETALDEHYDE", "inchikey": "VHTFHZGAMYUZEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3", "smiles": "CC1=C(CC=O)C(C)(C)CCC1"}, {"compound_id": 3224554, "pref_name": "CYCLOHEXANOL, 1-ETHENYL-2-(1-METHYLPROPYL)-, 1-ACETATE", "inchikey": "KOSQMCNVEGXSCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O2/c1-5-11(3)13-9-7-8-10-14(13,6-2)16-12(4)15/h6,11,13H,2,5,7-10H2,1,3-4H3", "smiles": "CCC(C)C1CCCCC1(OC(C)=O)C=C"}, {"compound_id": 3244710, "pref_name": "TETRAHYDROFURFURYL MYRISTATE", "inchikey": "OKDDONFWHSATNB-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-19(20)22-17-18-14-13-16-21-18/h18H,2-17H2,1H3", "smiles": "O=C(OCC1OCCC1)CCCCCCCCCCCCC"}, {"compound_id": 3234747, "pref_name": "CYCLODODECANE, (METHOXYMETHOXY)-", "inchikey": "HPTIDIPGIUCQFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-15-13-16-14-11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-13H2,1H3", "smiles": "COCOC1CCCCCCCCCCC1"}, {"compound_id": 3457442, "pref_name": "(E)-5-(1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(4-CHLOROPHENYL)ALLYLIDENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "UQBILQKYXJRTNS-JXMROGBWSA-N", "inchi": "InChI=1S/C20H13ClN4O3/c21-12-8-5-11(6-9-12)7-10-13(16-18(26)24-20(28)25-19(16)27)17-22-14-3-1-2-4-15(14)23-17/h1-10H,(H,22,23)(H2,24,25,26,27,28)/b10-7+", "smiles": "Clc1ccc(\\C=C\\C(=C2C(=O)NC(=O)NC2=O)c3nc4ccccc4[nH]3)cc1"}, {"compound_id": 3443820, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(2-METHYLPHENYL)AMIDE", "inchikey": "NEKASNOSJKTHJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClN3O3/c1-13-5-2-3-7-18(13)25-22(29)16-12-26(9-10-27)20-14-6-4-8-24-19(14)17(23)11-15(20)21(16)28/h2-8,11-12,27H,9-10H2,1H3,(H,25,29)", "smiles": "Cc1ccccc1NC(=O)C2=CN(CCO)c3c(cc(Cl)c4ncccc34)C2=O"}, {"compound_id": 3432336, "pref_name": "1-ACETYL-5-(2,3-DICHLOROPHENYL)-3-PHENYL-4,5-DIHYDRO-(1H)-PYRAZOLE ", "inchikey": "XGOAAJSDZVVRNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N2O/c1-11(22)21-16(13-8-5-9-14(18)17(13)19)10-15(20-21)12-6-3-2-4-7-12/h2-9,16H,10H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2cccc(Cl)c2Cl)c3ccccc3"}, {"compound_id": 3256643, "pref_name": "ISOPROPYL DICHLOROACETATE", "inchikey": "JBTISLVNJCYZCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Cl2O2/c1-3(2)9-5(8)4(6)7/h3-4H,1-2H3", "smiles": "CC(C)OC(=O)C(Cl)Cl"}, {"compound_id": 3234372, "pref_name": "9,10-ANTHRACENEDIONE, 4,8-DIAMINO-1,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-", "inchikey": "MOLVDYADKVCUCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O5/c21-11-5-6-13(24)16-14(11)20(27)17-15(19(16)26)12(22)7-10(18(17)25)8-1-3-9(23)4-2-8/h1-7,23-25H,21-22H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(c(N)cc(c1O)c1ccc(O)cc1)C2=O"}, {"compound_id": 3213015, "pref_name": "CHLORODIFLUOROACETONITRILE", "inchikey": "GUIPZCNIFDPABQ-UHFFFAOYSA-N", "inchi": "InChI=1/C2ClF2N/c3-2(4,5)1-6", "smiles": "N#CC(F)(F)Cl"}, {"compound_id": 3252942, "pref_name": "N,N,4-TRIMETHYLANILINE", "inchikey": "GYVGXEWAOAAJEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3", "smiles": "CN(C)c1ccc(C)cc1"}, {"compound_id": 3435885, "pref_name": "N,N'-(PROPANE-1,3-DIYL)DIBENZENESULFONAMIDE", "inchikey": "HJZJUWHSUIFLRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O4S2/c18-22(19,14-8-3-1-4-9-14)16-12-7-13-17-23(20,21)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2", "smiles": "O=S(=O)(NCCCNS(=O)(=O)c1ccccc1)c2ccccc2"}, {"compound_id": 2319648, "pref_name": "ORILOTIMOD", "inchikey": "CATMPQFFVNKDEY-DGCLKSJQSA-N", "inchi": "InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13-/m1/s1", "smiles": "N[C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O"}, {"compound_id": 3257432, "pref_name": "3,20-DIOXOPREGN-4-EN-17-BETA-YL ACETATE", "inchikey": "VTHUYJIXSMGYOQ-DTILQVPTSA-N", "inchi": "InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3/t18-,19+,20+,21+,22+,23-/m1/s1", "smiles": "CC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)=O"}, {"compound_id": 2127923, "pref_name": "PROMESTRIENE", "inchikey": "IUWKNLFTJBHTSD-AANPDWTMSA-N", "inchi": "InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1", "smiles": "CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC)CC[C@@H]12"}, {"compound_id": 3460841, "pref_name": "21-O-TIGLOYL-28-O-ACETYLTHEASAPOGENOL-E-3-O-BETA-DGALACTOPYRANOSYL-(1->2)BETA-D-XYLOPYR-ANOSYL(1->2)-ALPHA-LARABINOPYRANOSYL(1->3)-BETA-D-GLUCOPYRANOSIDURONIC ACID", "inchikey": "WJAJJXXVLFYAGO-IADVHVFJSA-N", "inchi": 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"InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)/t14-/m0/s1", "smiles": "CCOC(=O)CNC(=O)C1CCCN1C(=O)CC2=CC=CC=C2"}, {"compound_id": 3444509, "pref_name": "4-(3-(5-(N-(3-ETHYLPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "HETCUUAQOZFICF-BMRADRMJSA-N", "inchi": "InChI=1S/C31H28N2O7S/c1-4-22-8-5-9-24(18-22)33-41(37,38)30-13-7-10-25-26(30)11-6-12-27(25)32-31(36)17-15-23-14-16-28(39-20(2)34)29(19-23)40-21(3)35/h5-19,33H,4H2,1-3H3,(H,32,36)/b17-15+", "smiles": "CCc1cccc(NS(=O)(=O)c2cccc3c(NC(=O)\\C=C\\c4ccc(OC(=O)C)c(OC(=O)C)c4)cccc23)c1"}, {"compound_id": 3246263, "pref_name": "BIS[4,4-DIMETHOXY-?,?-STILBENEDITHIOLATO(2-)]NICKEL", "inchikey": "WJDQFPDQIBNMCX-JZONXAMZSA-J", "inchi": "InChI=1S/2C16H16O2S2.Ni/c2*1-17-13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(18-2)10-6-12;/h2*3-10,19-20H,1-2H3;/q;;+4/p-4/b2*16-15-;", "smiles": "[Ni]|1|2(|[S-]C(=C([S-]|1)c3ccc(OC)cc3)c4ccc(OC)cc4)|[S-]C(=C([S-]|2)c5ccc(OC)cc5)c6ccc(OC)cc6;COC1=CC=C(C=C1)C1=C(S[Ni]2(S1)SC(=C(S2)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1"}, {"compound_id": 2320282, "pref_name": "ACORAFLOXACIN HYDROCHLORIDE", "inchikey": "RDXCNSOGHLLWDV-YFMOEUEHSA-N", "inchi": "InChI=1S/C21H23F2N3O4.ClH/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24;/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29);1H/b16-11+;", "smiles": "COc1c(N2CCC/C(=C(\\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl"}, {"compound_id": 3459859, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-1,4A,6A-TRIMETHYL-7-(MORPHOLINE-4-CARBONYL)TETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-2(3H)-ONE", "inchikey": "VVTQXJPULJIZQJ-ZOGIJGBBSA-N", "inchi": "InChI=1S/C24H38N2O3/c1-23-10-8-18-16(4-7-20-24(18,2)11-9-21(27)25(20)3)17(23)5-6-19(23)22(28)26-12-14-29-15-13-26/h16-20H,4-15H2,1-3H3/t16-,17-,18-,19+,20+,23-,24+/m0/s1", "smiles": "CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O"}, {"compound_id": 3202639, "pref_name": "CYCLOPENTENYL CYTOSINE", "inchikey": "DUJGMZAICVPCBJ-VDAHYXPESA-N", "inchi": "InChI=1S/C10H13N3O4/c11-7-1-2-13(10(17)12-7)6-3-5(4-14)8(15)9(6)16/h1-3,6,8-9,14-16H,4H2,(H2,11,12,17)/t6-,8-,9+/m1/s1", "smiles": "NC1=NC(=O)N(C=C1)[C@@H]2C=C(CO)[C@@H](O)[C@H]2O"}, {"compound_id": 3201566, "pref_name": "OXAZOLIDINE, 3-BUTYL-2-(1-ETHYLPENTYL)-", "inchikey": "CYMHAQCMKNVHPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29NO/c1-4-7-9-13(6-3)14-15(10-8-5-2)11-12-16-14/h13-14H,4-12H2,1-3H3", "smiles": "CCCCC(CC)C1OCCN1CCCC"}, {"compound_id": 3210645, "pref_name": "3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYLPROPYL PALMITATE", "inchikey": "RZCXLAVLGNSKPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)25-19-21(2,17-22)18-23/h22-23H,3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(C)(CO)CO"}, {"compound_id": 3433803, "pref_name": "5-AMINO-6-(4-FLUOROPHENYLAMINO)-3-(METHYLTHIO)-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "WMBYTWWGFCHQEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN6OS/c1-27-16-14-15(25(23-16)13-5-3-2-4-6-13)22-18(24(20)17(14)26)21-12-9-7-11(19)8-10-12/h2-10H,20H2,1H3,(H,21,22)", "smiles": "CSc1nn(c2ccccc2)c3N=C(Nc4ccc(F)cc4)N(N)C(=O)c13"}, {"compound_id": 3236392, "pref_name": "(E)-2,6-DIMETHYLOCTA-1,5,7-TRIEN-3-OL", "inchikey": "TYDDWHVJHGIJCW-RMKNXTFCSA-N", "inchi": "InChI=1/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5-6,10-11H,1-2,7H2,3-4H3", "smiles": "CC(=C)C(O)CC=C(/C)C=C"}, {"compound_id": 3441695, "pref_name": "7-METHOXY-4,4-DIMETHYL-3H,4H-FURO[3,2-C]CHROMEN-2-ONE", "inchikey": "BCABSKNNDSWVRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O4/c1-14(2)10-7-12(15)17-13(10)9-5-4-8(16-3)6-11(9)18-14/h4-6H,7H2,1-3H3", "smiles": "COc1ccc2C3=C(CC(=O)O3)C(C)(C)Oc2c1"}, {"compound_id": 3428521, "pref_name": "NONYL 3,4-DIHYDROXYBENZOATE", "inchikey": "UJWFFKWWIZEFRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-11-20-16(19)13-9-10-14(17)15(18)12-13/h9-10,12,17-18H,2-8,11H2,1H3", "smiles": "CCCCCCCCCOC(=O)c1ccc(O)c(O)c1"}, {"compound_id": 3444294, "pref_name": "4-METHYLPHENYLHYDRAZONO-1H-TETRAZOL-5-YL-ACETONITRILE", "inchikey": "HPFBLDOVDGFTCB-UKTHLTGXSA-N", "inchi": "InChI=1S/C10H9N7/c1-7-2-4-8(5-3-7)12-13-9(6-11)10-14-16-17-15-10/h2-5,12H,1H3,(H,14,15,16,17)/b13-9+", "smiles": "Cc1ccc(N\\N=C(/C#N)\\c2nnn[nH]2)cc1"}, {"compound_id": 3216869, "pref_name": "1,1'-(ETHANE-1,2-DIYL)BISIMIDAZOLIDINE-2,4-DIONE", "inchikey": "HCBIJOURJUFTAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O4/c13-5-3-11(7(15)9-5)1-2-12-4-6(14)10-8(12)16/h1-4H2,(H,9,13,15)(H,10,14,16)", "smiles": "O=C1CN(CCN2CC(=O)NC2=O)C(=O)N1"}, {"compound_id": 2319437, "pref_name": "TANIBORBACTAM", "inchikey": "PFZUWUXKQPRWAL-PXCJXSSVSA-N", "inchi": "InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12?,14?,16-/m0/s1", "smiles": "NCCNC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1"}, {"compound_id": 2126445, "pref_name": "DEXLOXIGLUMIDE", "inchikey": "QNQZBKQEIFTHFZ-GOSISDBHSA-N", "inchi": "InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1", "smiles": "CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1"}, {"compound_id": 3250195, "pref_name": "1-PROPANONE, 2-HYDROXY-2-METHYL-1-(4-PROPYLPHENYL)-", "inchikey": "VOGSBOVWPQXXAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-4-5-10-6-8-11(9-7-10)12(14)13(2,3)15/h6-9,15H,4-5H2,1-3H3", "smiles": "CCCc1ccc(cc1)C(=O)C(C)(C)O"}, {"compound_id": 3248389, "pref_name": "BENZAMIDE, 3,3'-[(2-CHLORO-5-METHYL-1,4-PHENYLENE)BIS[IMINO(1-ACETYL-2-OXO-2,1-ETHANEDIYL)-2,1-DIAZENEDIYL]]BIS[4-CHLORO-N-(3-CHLORO-2-METHYLPHENYL)-", "inchikey": "PFTIMORLWNOYIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H35Cl5N8O6/c1-20-16-35(52-43(62)39(24(5)58)56-54-37-18-26(13-15-30(37)47)41(60)50-33-11-7-9-28(45)22(33)3)31(48)19-34(20)51-42(61)38(23(4)57)55-53-36-17-25(12-14-29(36)46)40(59)49-32-10-6-8-27(44)21(32)2/h6-19,38-39H,1-5H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)", "smiles": "CC(=O)C(N=Nc1cc(ccc1Cl)C(=O)Nc1cccc(Cl)c1C)C(=O)Nc1cc(Cl)c(NC(=O)C(N=Nc2cc(ccc2Cl)C(=O)Nc2cccc(Cl)c2C)C(C)=O)cc1C"}, {"compound_id": 3447513, "pref_name": "(+)-(R)-1-(3-(BENZYLOXY)-2-(2,4-DICHLOROPHENYL)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "DCOOUSWVFMERRI-OAHLLOKOSA-N", "inchi": "InChI=1S/C18H17Cl2N3O/c19-16-6-7-17(18(20)8-16)15(9-23-13-21-12-22-23)11-24-10-14-4-2-1-3-5-14/h1-8,12-13,15H,9-11H2/t15-/m1/s1", "smiles": "Clc1ccc([C@@H](COCc2ccccc2)Cn3cncn3)c(Cl)c1"}, {"compound_id": 3212207, "pref_name": "TETRAHYDRO-2,6-DIMETHOXY-3-METHYL-2H-PYRAN", "inchikey": "BDZBKFMSKWKPJT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O3/c1-6-4-5-7(9-2)11-8(6)10-3/h6-8H,4-5H2,1-3H3", "smiles": "O(C)C1OC(OC)C(C)CC1"}, {"compound_id": 3233756, "pref_name": "SODIUM 4-[2-(2-HYDROXYETHOXY)ETHYL] 2-DODECENYLSUCCINATE", "inchikey": "ZMCXYXSAVYLOQY-UHFFFAOYSA-M", "inchi": "InChI=1/C20H36O6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18(20(23)24)17-19(22)26-16-15-25-14-13-21;/h10-11,18,21H,2-9,12-17H2,1H3,(H,23,24);/q;+1/p-1", "smiles": "[Na+].O=C(OCCOCCO)CC(C(=O)[O-])CC=CCCCCCCCCC"}, {"compound_id": 3226288, "pref_name": "1-METHYL-2-PIPERIDINEMETHANOL", "inchikey": "HXXJMMLIEYAFOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO/c1-8-5-3-2-4-7(8)6-9/h7,9H,2-6H2,1H3", "smiles": "OCC1N(C)CCCC1"}, {"compound_id": 3197503, "pref_name": "2-[4-(ACETYLANILINO)-1,3-BUTADIENYL]-3-(3-SULPHONATOBUTYL)NAPHTHO[2,3-D]THIAZOLIUM", "inchikey": "UTOORHZTIHHFPH-UHFFFAOYSA-N", "inchi": "InChI=1/C27H26N2O4S2/c1-19(35(31,32)33)14-16-29-25-17-21-9-3-4-10-22(21)18-26(25)34-27(29)13-7-8-15-28-24-12-6-5-11-23(24)20(2)30/h3-13,15,17-19H,14,16H2,1-2H3,(H,31,32,33)", "smiles": "O=C(C=1C=CC=CC1NC=CC=CC=2SC=3C=C4C=CC=CC4=CC3[N+]2CCC(C)S(=O)(=O)[O-])C"}, {"compound_id": 3443219, "pref_name": "1-(2,6-DIFLUOROPHENYL)-7-(3-((ETHYLAMINO)METHYL)PYRROLIDIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "PTZSENWFFJVJBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23F2N3O3/c1-2-26-11-14-8-9-27(12-14)15-6-7-16-20(10-15)28(13-17(22(16)29)23(30)31)21-18(24)4-3-5-19(21)25/h3-7,10,13-14,26H,2,8-9,11-12H2,1H3,(H,30,31)", "smiles": "CCNCC1CCN(C1)c2ccc3C(=O)C(=CN(c3c2)c4c(F)cccc4F)C(=O)O"}, {"compound_id": 3209146, "pref_name": "4-CHLORO-3-SULPHAMOYLBENZENESULPHONYL CHLORIDE", "inchikey": "CADAUKUITLKLMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2NO4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,9,12,13)", "smiles": "NS(=O)(=O)c1c(Cl)ccc(c1)S(=O)(=O)Cl"}, {"compound_id": 3242089, "pref_name": "ETHYL 2-CYANO-2-PROPYLVALERATE", "inchikey": "CVMXOHNPQYTUOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19NO2/c1-4-7-11(9-12,8-5-2)10(13)14-6-3/h4-8H2,1-3H3", "smiles": "CCCC(CCC)(C#N)C(=O)OCC"}, {"compound_id": 3205282, "pref_name": "GLYCOL SULFITE", "inchikey": "WDXYVJKNSMILOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O3S/c3-6-4-1-2-5-6/h1-2H2", "smiles": "O=S1OCCO1"}, {"compound_id": 3245727, "pref_name": "NONADECAN-10-ONE", "inchikey": "YUPOCHDBBHTUBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38O/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3", "smiles": "O=C(CCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3229785, "pref_name": "DECLOPRAMIDE", "inchikey": "YEYAKZXEBSVURO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)", "smiles": "CCN(CC)CCNC(=O)c1ccc(N)c(Cl)c1"}, {"compound_id": 3227274, "pref_name": "2,3-DIHYDRO-6,7-DIMETHYL-2-THIOXO-1H-PTERIDIN-4-ONE", "inchikey": "FMPVXDGAZOSEMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4OS/c1-3-4(2)10-6-5(9-3)7(13)12-8(14)11-6/h1-2H3,(H2,10,11,12,13,14)", "smiles": "Cc1c(C)nc2c(=O)[nH]c(=S)[nH]c2n1"}, {"compound_id": 3254931, "pref_name": "PROPANE-1,2,3-TRIYL TRIS[(3-ISOCYANATOMETHYLPHENYL)CARBAMATE]", "inchikey": "LROWRZDVKJRCSR-UHFFFAOYSA-N", "inchi": "InChI=1/C30H26N6O9/c37-18-31-13-21-4-1-7-24(10-21)34-28(40)43-16-27(45-30(42)36-26-9-3-6-23(12-26)15-33-20-39)17-44-29(41)35-25-8-2-5-22(11-25)14-32-19-38/h1-12,27H,13-17H2,(H,34,40)(H,35,41)(H,36,42)", "smiles": "O=C=NCC=1C=CC=C(C1)NC(=O)OCC(OC(=O)NC2=CC=CC(=C2)CN=C=O)COC(=O)NC3=CC=CC(=C3)CN=C=O"}, {"compound_id": 3235307, "pref_name": "1H,1H,2H,2H-PERFLUOROOCTYL IODIDE", "inchikey": "NVVZEKTVIXIUKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2", "smiles": "C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CI"}, {"compound_id": 3433115, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-O-TOLYLETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "NNHWOPUPNXHDKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29FN4O2S/c1-16-9-7-8-12-21(16)23(25(32)28-19-10-5-4-6-11-19)31(20-14-13-17(2)22(27)15-20)26(33)24-18(3)29-30-34-24/h7-9,12-15,19,23H,4-6,10-11H2,1-3H3,(H,28,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccccc3C)C(=O)c4snnc4C"}, {"compound_id": 3232872, "pref_name": "(3\u00df,5\u00df)-3-[(6-DEOXY-A-L-MANNOPYRANOSYL)OXY]-14-HYDROXYCARD-20(22)-ENOLIDE", "inchikey": "WQMLFJWIKARBFW-BKKMTDGVSA-N", "inchi": "InChI=1/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC23C"}, {"compound_id": 3455485, "pref_name": "N-(1-((5-BUTYL-6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "VWXRMGPFJYEBBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClN5O2/c1-2-3-4-11-7-10(8-16-12(11)14)9-18-6-5-15-13(18)17-19(20)21/h7-8H,2-6,9H2,1H3,(H,15,17)", "smiles": "CCCCc1cc(CN2CCN/C/2=N\\[N+](=O)[O-])cnc1Cl"}, {"compound_id": 3450985, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-((6-METHOXYPYRIDIN-3-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "YGRPJRYMUKCTFZ-SQFISAMPSA-N", "inchi": "InChI=1S/C16H21N3O4S/c1-4-22-7-8-23-16(20)13(9-17)15(24-3)19-11-12-5-6-14(21-2)18-10-12/h5-6,10,19H,4,7-8,11H2,1-3H3/b15-13-", "smiles": "CCOCCOC(=O)\\C(=C(\\NCc1ccc(OC)nc1)/SC)\\C#N"}, {"compound_id": 3257205, "pref_name": "ZINC00136002", "inchikey": "MJVNCRQDDQJIAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4O4/c1-5-13-7-8(20-5)6-9(14(2)11(7)18)15(3)12(19)16(4)10(6)17/h1-4H3", "smiles": "CC1=NC2=C(O1)C3=C(N(C2=O)C)N(C(=O)N(C3=O)C)C"}, {"compound_id": 3240833, "pref_name": "DITETRADECYL SEBACATE", "inchikey": "DVXXGJIEZNWCNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-19-23-27-31-35-41-37(39)33-29-25-21-22-26-30-34-38(40)42-36-32-28-24-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCCC"}, {"compound_id": 3251899, "pref_name": "(\u00b1)-1-[2-[(4-CHLOROPHENYL)METHOXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE", "inchikey": "LDIUYZDMWMDLDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl3N2O/c19-13-3-1-12(2-4-13)10-24-18(8-15-9-22-11-23-15)16-6-5-14(20)7-17(16)21/h1-7,9,11,15,18H,8,10H2", "smiles": "Clc1ccc(COC(CC2C=NC=N2)c3ccc(Cl)cc3Cl)cc1"}, {"compound_id": 3450966, "pref_name": "(S)-METHYL-IMIDACLOPRID", "inchikey": "PCQCQCIFVHSSNM-ZETCQYMHSA-N", "inchi": "InChI=1S/C10H12ClN5O2/c1-7(8-2-3-9(11)13-6-8)15-5-4-12-10(15)14-16(17)18/h2-3,6-7H,4-5H2,1H3,(H,12,14)/t7-/m0/s1", "smiles": "C[C@H](N1CCN/C/1=N\\[N+](=O)[O-])c2ccc(Cl)nc2"}, {"compound_id": 3261398, "pref_name": "GR 117289", "inchikey": "FIKYECRHLXONOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20BrClN6O3/c1-2-3-8-18-27-22(26)20(24(33)34)32(18)12-13-9-10-17-16(11-13)19(25)21(35-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H,33,34)(H,28,29,30,31)", "smiles": "CCCCc1nc(Cl)c(n1Cc2ccc3oc(c(Br)c3c2)c4ccccc4c5n[nH]nn5)C(O)=O"}, {"compound_id": 3440602, "pref_name": "(2S,3S)-2-(8-METHOXY-3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YLAMINO)ETHYL 2-ACETAMIDO-3-METHYLPENTANOATE", "inchikey": "JNTFCHNTVHVWSE-SGTLLEGYSA-N", "inchi": "InChI=1S/C22H28N2O6/c1-6-12(2)18(24-14(4)25)22(28)30-11-10-23-19-13(3)20(26)15-8-7-9-16(29-5)17(15)21(19)27/h7-9,12,18,23H,6,10-11H2,1-5H3,(H,24,25)/t12-,18-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)C)C(=O)OCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O"}, {"compound_id": 3256317, "pref_name": "PYRIDINE, 2-[1-METHYL-2-(3-METHYLBUTYL)HYDRAZINO]-", "inchikey": "IQPZCFUMELJXPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N3/c1-10(2)7-9-13-14(3)11-6-4-5-8-12-11/h4-6,8,10,13H,7,9H2,1-3H3", "smiles": "CC(C)CCNN(C)c1ncccc1"}, {"compound_id": 3446031, "pref_name": "(3S)-3-(1-((3AS,6S,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-P-TOLYLUREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "BFCMWRQVIUKPDB-PFFCDARCSA-N", "inchi": "InChI=1S/C33H43N3O10/c1-18-12-14-20(15-13-18)35-31(38)36(21(16-22(34)37)23-24(39-6)26-29(41-23)45-32(2,3)43-26)28-25(40-17-19-10-8-7-9-11-19)27-30(42-28)46-33(4,5)44-27/h7-15,21,23-30H,16-17H2,1-6H3,(H2,34,37)(H,35,38)/t21-,23+,24-,25-,26+,27-,28?,29+,30-/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(C3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5)C(=O)Nc6ccc(C)cc6"}, {"compound_id": 3218821, "pref_name": "PORFIMER", "inchikey": "JYLAITRQWJPNBC-QDHQCYFGSA-N", "inchi": "InChI=1S/C34H38N4O5/c1-7-21-16(2)24-12-25-17(3)22(8-10-32(40)41)29(36-25)15-30-23(9-11-33(42)43)18(4)26(37-30)14-31-34(20(6)39)19(5)27(38-31)13-28(21)35-24/h12-15,20,35,38-39H,7-11H2,1-6H3,(H,40,41)(H,42,43)/b24-12?,25-12-,26-14?,27-13-,28-13?,29-15?,30-15-,31-14-", "smiles": "[Na+].CCc1c(C)c2[nH]c1cc3[nH]c(cc4nc(cc5nc(c2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C(C)O)c3C"}, {"compound_id": 2319613, "pref_name": "BICTEGRAVIR SODIUM", "inchikey": "WJNFBIVCQMPPJC-FQYDJHLKSA-M", "inchi": "InChI=1S/C21H18F3N3O5.Na/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28;/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30);/q;+1/p-1/t10-,11+,16+;/m0./s1", "smiles": "O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.[Na+]"}, {"compound_id": 3239008, "pref_name": "DISULFIDE, BIS(2,6-DIMETHYLPHENYL)", "inchikey": "LKOHGPFWLCKZQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-7-5-8-12(2)15(11)17-18-16-13(3)9-6-10-14(16)4/h5-10H,1-4H3", "smiles": "Cc1cccc(C)c1SSc1c(C)cccc1C"}, {"compound_id": 3434495, "pref_name": "O,O'-DI-N-PROPYLPHENYL[3-((R)-1-CYCLOHEXYLETHYL)THIOUREIDO]METHYLPHOSPHONATE", "inchikey": "LUEJLXPTNNKOCU-ITUIMRKVSA-N", "inchi": "InChI=1S/C22H37N2O3PS/c1-4-16-26-28(25,27-17-5-2)21(20-14-10-7-11-15-20)24-22(29)23-18(3)19-12-8-6-9-13-19/h7,10-11,14-15,18-19,21H,4-6,8-9,12-13,16-17H2,1-3H3,(H2,23,24,29)/t18-,21?/m1/s1", "smiles": "CCCOP(=O)(OCCC)C(NC(=S)N[C@H](C)C1CCCCC1)c2ccccc2"}, {"compound_id": 3236021, "pref_name": "4-DODECYLANILINE", "inchikey": "KLPPPIIIEMUEGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-12,19H2,1H3", "smiles": "CCCCCCCCCCCCc1ccc(N)cc1"}, {"compound_id": 3213566, "pref_name": "1-HEXANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUORO-N-(PHENYLMETHYL)-", "inchikey": "ZEIOJAPXFDPENM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F13NO2S/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)30(28,29)27-6-7-4-2-1-3-5-7/h1-5,27H,6H2", "smiles": "C1=CC=C(C=C1)CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3234404, "pref_name": "1-(2,6-DICHLOROPHENYL)ETHAN-1-ONE", "inchikey": "HYBDSXBLGCQKRE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6Cl2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3", "smiles": "O=C(C=1C(Cl)=CC=CC1Cl)C"}, {"compound_id": 3225044, "pref_name": "1-(4-METHYL-2-THIENYL)ETHAN-1-ONE", "inchikey": "NFZNHUNPIJPRMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8OS/c1-5-3-7(6(2)8)9-4-5/h3-4H,1-2H3", "smiles": "CC(=O)c1cc(C)cs1"}, {"compound_id": 3218786, "pref_name": "4-(PHENYLTHIO)BENZENE-1,2-DIAMINE", "inchikey": "YLEPPBFOGUYOEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2S/c13-11-7-6-10(8-12(11)14)15-9-4-2-1-3-5-9/h1-8H,13-14H2", "smiles": "Nc1c(N)cc(Sc2ccccc2)cc1"}, {"compound_id": 3235636, "pref_name": "ESORUBICIN", "inchikey": "ITSGNOIFAJAQHJ-BMFNZSJVSA-N", "inchi": "InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11-,12+,16-,18-,27-/m0/s1", "smiles": "C[C@H]1C[C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N"}, {"compound_id": 3210215, "pref_name": "N-GLYCYL-L-TYROSINE", "inchikey": "XBGGUPMXALFZOT-VIFPVBQESA-N", "inchi": "InChI=1/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)", "smiles": "O=C(O)C(NC(=O)CN)CC1=CC=C(O)C=C1"}, {"compound_id": 2127650, "pref_name": "OSIMERTINIB", "inchikey": "DUYJMQONPNNFPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)", "smiles": "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C"}, {"compound_id": 3434985, "pref_name": "N-ACETYL-4-BIPHENYLMETHANAMINE", "inchikey": "GHIHPTLFNVRIAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO/c1-12(17)16-11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,16,17)", "smiles": "CC(=O)NCc1ccc(cc1)c2ccccc2"}, {"compound_id": 2323903, "pref_name": "FIGOPITANT", "inchikey": "HUTHJVYJUPXHDF-DEOSSOPVSA-N", "inchi": "InChI=1S/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/t24-/m0/s1", "smiles": "CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(CC2CC2)CC1"}, {"compound_id": 3459221, "pref_name": "4,5-DIHYDROXY-N,N-DIMETHYL-9,10-DIHYDRO ANTHRACENE-2-CARBOXAMIDE", "inchikey": "SYFUYXDWNQNZAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO5/c1-18(2)17(23)8-6-10-14(12(20)7-8)16(22)13-9(15(10)21)4-3-5-11(13)19/h3-7,19-20H,1-2H3", "smiles": "CN(C)C(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1"}, {"compound_id": 3218318, "pref_name": "2,3-DIHYDROXYPROPYL 5-OXO-L-PROLINATE", "inchikey": "XWZPJRNVELUELY-GDVGLLTNSA-N", "inchi": "InChI=1S/C8H13NO5/c10-3-5(11)4-14-8(13)6-1-2-7(12)9-6/h5-6,10-11H,1-4H2,(H,9,12)/t5-,6-/m0/s1", "smiles": "OCC(O)COC(=O)C1CCC(=O)N1"}, {"compound_id": 3459328, "pref_name": "N-METHYL-4-PHENYL-N-(2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-4-YL)ETHYL)BUTAN-1-AMINE TRIHYDROBROMIDE", "inchikey": "XFTHXZRZRDPMGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36N4S.3BrH/c1-3-13-26-16-18-27(19-17-26)23-24-22(20-28-23)12-15-25(2)14-8-7-11-21-9-5-4-6-10-21;;;/h4-6,9-10,20H,3,7-8,11-19H2,1-2H3;3*1H", "smiles": "Br.Br.Br.CCCN1CCN(CC1)c2nc(CCN(C)CCCCc3ccccc3)cs2"}, {"compound_id": 3223897, "pref_name": "BUTYL NITRATE", "inchikey": "QQHZPQUHCAKSOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3", "smiles": "CCCCO[N+](=O)[O-]"}, {"compound_id": 3196986, "pref_name": "2'-BICYCLO[2.2.1]HEPT-5-EN-2-YLSPIRO[BICYCLO[2.2.1]HEPT-5-ENE-2,5'-[1,3]DIOXANE]", "inchikey": "DJAGRBSIXXHAHL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H22O2/c1-3-13-5-11(1)7-15(13)16-18-9-17(10-19-16)8-12-2-4-14(17)6-12/h1-4,11-16H,5-10H2", "smiles": "O1CC2(COC1C3CC4C=CC3C4)CC5C=CC2C5"}, {"compound_id": 3199282, "pref_name": "2,3-EPOXY-2,3-DIMETHYLBUTANE", "inchikey": "SYQIWVMFOAHDMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-5(2)6(3,4)7-5/h1-4H3", "smiles": "CC1(C)OC1(C)C"}, {"compound_id": 3456123, "pref_name": "1,2,3-TRIMETHOXY-4-((1S,6R)-6-NITROCYCLOHEX-3-ENYL)BENZENE ", "inchikey": "IADWXJSJTYDJAJ-CMPLNLGQSA-N", "inchi": "InChI=1S/C15H19NO5/c1-19-13-9-8-11(14(20-2)15(13)21-3)10-6-4-5-7-12(10)16(17)18/h4-5,8-10,12H,6-7H2,1-3H3/t10-,12+/m0/s1", "smiles": "COc1ccc([C@@H]2CC=CC[C@H]2[N+](=O)[O-])c(OC)c1OC"}, {"compound_id": 3259098, "pref_name": "(4-METHYLPHENYL)ACETALDEHYDE", "inchikey": "CIXAYNMKFFQEFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,7H,6H2,1H3", "smiles": "Cc1ccc(CC=O)cc1"}, {"compound_id": 3247208, "pref_name": "2-CYCLOPENTENE-1-ACETIC ACID, ETHYL ESTER", "inchikey": "UEPHOITVJAVVRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-2-11-9(10)7-8-5-3-4-6-8/h3,5,8H,2,4,6-7H2,1H3", "smiles": "CCOC(=O)CC1CCC=C1"}, {"compound_id": 3248302, "pref_name": "P-NITROPHENYL A-D-XYLOPYRANOSIDE", "inchikey": "MLJYKRYCCUGBBV-LMLFDSFASA-N", "inchi": "InChI=1/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2", "smiles": "O[C@@H]1CO[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H](O)[C@H]1O"}, {"compound_id": 3452553, "pref_name": "1-(4-OXO-4H-1-BENZOPYRAN-3-YL)-1,1-BIS(4-HYDROXY-6,7-DIMETHYL-1-BENZOPYRAN-2-ONE-3-YL)METHANE", "inchikey": "MTOHAWYRGURNTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H24O8/c1-14-9-19-23(11-16(14)3)39-31(36)26(29(19)34)25(21-13-38-22-8-6-5-7-18(22)28(21)33)27-30(35)20-10-15(2)17(4)12-24(20)40-32(27)37/h5-13,25,34-35H,1-4H3", "smiles": "Cc1cc2OC(=O)C(=C(O)c2cc1C)C(C3=COc4ccccc4C3=O)C5=C(O)c6cc(C)c(C)cc6OC5=O"}, {"compound_id": 3206425, "pref_name": "THIOUREA, N'-ETHYL-N,N-DIMETHYL-", "inchikey": "VKFXRBZSVGYYSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2S/c1-4-6-5(8)7(2)3/h4H2,1-3H3,(H,6,8)", "smiles": "CCNC(=S)N(C)C"}, {"compound_id": 3434338, "pref_name": "4-(2-FLUOROBENZYLIDENEAMINO)-1-((4-(4-METHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "FLAUMVXGUCNQSB-RPPGKUMJSA-N", "inchi": "InChI=1S/C20H20F4N8S/c1-14-6-7-25-18(27-14)30-10-8-29(9-11-30)13-31-19(33)32(17(28-31)20(22,23)24)26-12-15-4-2-3-5-16(15)21/h2-7,12H,8-11,13H2,1H3/b26-12+", "smiles": "Cc1ccnc(n1)N2CCN(CN3N=C(N(\\N=C\\c4ccccc4F)C3=S)C(F)(F)F)CC2"}, {"compound_id": 3257845, "pref_name": "9-O-LACTOYL-N-ACETYLNEURAMINIC ACID", "inchikey": "XXNWSGSWDRDYLR-NVZZXFSUSA-N", "inchi": "InChI=1S/C14H23NO11/c1-5(16)12(21)25-4-8(19)10(20)11-9(15-6(2)17)7(18)3-14(24,26-11)13(22)23/h5,7-11,16,18-20,24H,3-4H2,1-2H3,(H,15,17)(H,22,23)/t5?,7-,8+,9+,10+,11+,14-/m0/s1", "smiles": "CC(O)C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O"}, {"compound_id": 3221603, "pref_name": "4-(4-METHOXYPHENYL)BUTYRIC ACID", "inchikey": "LZHMNCJMXQKSBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-14-10-7-5-9(6-8-10)3-2-4-11(12)13/h5-8H,2-4H2,1H3,(H,12,13)", "smiles": "COc1ccc(CCCC(=O)O)cc1"}, {"compound_id": 3219823, "pref_name": "4-(CHLOROMETHYL)-7,8-DIHYDROXY-2-BENZOPYRONE", "inchikey": "DISLGKNXGGQKTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClO4/c11-4-5-3-8(13)15-10-6(5)1-2-7(12)9(10)14/h1-3,12,14H,4H2", "smiles": "Oc1ccc2c(CCl)cc(=O)oc2c1O"}, {"compound_id": 3197553, "pref_name": "BENZENESULFONYL CHLORIDE, 4-NITRO-", "inchikey": "JXRGUPLJCCDGKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl"}, {"compound_id": 3194871, "pref_name": "6-SULFOOXYMETHYLBENZO(A)PYRENE", "inchikey": "WPJPSIKNQCJUCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14O4S/c22-26(23,24)25-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11H,12H2,(H,22,23,24)", "smiles": "c1ccc2c(c1)c1ccc3cccc4ccc(c2COS(=O)(=O)O)c1c34"}, {"compound_id": 3262230, "pref_name": "2-[[3-[[(DICHLOROFLUOROMETHYL)THIO](TRIFLUOROMETHYL)AMINO]BENZOYL]OXY]BENZOIC ACID", "inchikey": "NBTXKWRXRYHDFF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H9Cl2F4NO4S/c17-15(18,19)28-23(16(20,21)22)10-5-3-4-9(8-10)14(26)27-12-7-2-1-6-11(12)13(24)25/h1-8H,(H,24,25)", "smiles": "O=C(O)C=1C=CC=CC1OC(=O)C2=CC=CC(=C2)N(SC(F)(Cl)Cl)C(F)(F)F"}, {"compound_id": 2319323, "pref_name": "SQUALAMINE", "inchikey": "UIRKNQLZZXALBI-MSVGPLKSSA-N", "inchi": "InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1", "smiles": "CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O"}, {"compound_id": 3457367, "pref_name": 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"InChI=1/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3", "smiles": "O[C@@H]3C/C(=CC=C2CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)(C)O)C(=C)CC3"}, {"compound_id": 3248607, "pref_name": "HEXASODIUM 7,7'-[(2-HYDROXYPROPANE-1,3-DIYL)BIS[IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO[2-[(AMINOCARBONYL)AMINO]-4,1-PHENYLENE]AZO]]BISNAPHTHALENE-1,3,6-TRISULPHONATE", "inchikey": "HEVSJAAQDPFOEQ-UHFFFAOYSA-H", "inchi": "InChI=1/C43H36Cl2N18O21S6.6Na/c44-36-54-40(58-42(56-36)50-19-1-3-26(28(9-19)52-38(46)65)60-62-30-13-24-17(7-34(30)89(79,80)81)5-22(85(67,68)69)11-32(24)87(73,74)75)48-15-21(64)16-49-41-55-37(45)57-43(59-41)51-20-2-4-27(29(10-20)53-39(47)66)61-63-31-14-25-18(8-35(31)90(82,83)84)6-23(86(70,71)72)12-33(25)88(76,77)78;;;;;;/h1-14,21,64H,15-16H2,(H3,46,52,65)(H3,47,53,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H2,48,50,54,56,58)(H2,49,51,55,57,59);;;;;;/q;6*+1/p-6", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C(N)NC1=CC(=CC=C1N=NC=2C=C3C(C=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)NCC(O)CNC=5N=C(Cl)N=C(N5)NC6=CC=C(N=NC=7C=C8C(C=C(C=C8S(=O)(=O)[O-])S(=O)(=O)[O-])=CC7S(=O)(=O)[O-])C(=C6)NC(=O)N"}, {"compound_id": 3455745, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "RJIHNQBSJIICNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl2F3IN2O3/c1-21(2,3)30-20(32)18-13(5-4-6-15(18)28)19(31)29-12-7-8-16(33-10-9-17(23)24)14(11-12)22(25,26)27/h4-9,11H,10H2,1-3H3,(H,29,31)(H,30,32)", "smiles": "CC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)c(c2)C(F)(F)F"}, {"compound_id": 3232720, "pref_name": "C14 ALCOHOL, 5 EO, 4 PO", "inchikey": "ADUZVCRYPCKYGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-42-29-33(2)44-31-35(4)46-32-36(5)45-30-34(3)43-28-27-41-26-25-40-24-23-39-22-21-38-20-18-37/h33-37H,6-32H2,1-5H3", "smiles": "CCCCCCCCCCCCCCOCC(C)OCC(C)OCC(OCC(C)OCCOCCOCCOCCOCCO)C"}, {"compound_id": 2319992, "pref_name": "U-50488 METHANE SULFONATE", "inchikey": "VQLPLYSROCPWFF-QZTJIDSGSA-N", "inchi": "InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1", "smiles": "CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1"}, {"compound_id": 3235389, "pref_name": "TEBRABROMOBISPHENOL A BISPROPANOATE", "inchikey": "CHPHPONWLVLQCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Br4O4/c1-5-17(26)28-19-13(22)7-11(8-14(19)23)21(3,4)12-9-15(24)20(16(25)10-12)29-18(27)6-2/h7-10H,5-6H2,1-4H3", "smiles": "CCC(=O)Oc1c(Br)cc(cc1Br)C(C)(C)c1cc(Br)c(OC(=O)CC)c(Br)c1"}, {"compound_id": 3197710, "pref_name": "OCTADECANOIC ACID, [[4,6-BIS[BIS(METHOXYMETHYL)AMINO]-1,3,5-TRIAZIN-2-YL](METHOXYMETHYL)AMINO]METHYL ESTER", "inchikey": "KQVFVDOZFFPYHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H62N6O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(39)45-28-38(27-44-6)32-34-30(36(23-40-2)24-41-3)33-31(35-32)37(25-42-4)26-43-5/h7-28H2,1-6H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCN(COC)c1nc(nc(n1)N(COC)COC)N(COC)COC"}, {"compound_id": 3256831, "pref_name": "C14 ALCOHOL, 6 EO 1 T-BUO", "inchikey": "KVHZZFJQIGHKSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O8/c1-30(2,3)38-18-15-13-11-9-7-5-4-6-8-10-12-14-17-32-20-22-34-24-26-36-28-29-37-27-25-35-23-21-33-19-16-31/h31H,4-29H2,1-3H3", "smiles": "CC(C)(C)OCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3438867, "pref_name": "3-(2-(6-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)PHENYL)-2-(3-HYDROXYPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "ILMNLWSVQMQONB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N3O2S/c1-14-9-10-18-19(11-14)25-22(24-18)17-7-2-3-8-20(17)26-21(28)13-29-23(26)15-5-4-6-16(27)12-15/h2-12,23,27H,13H2,1H3,(H,24,25)", "smiles": "Cc1ccc2nc([nH]c2c1)c3ccccc3N4C(SCC4=O)c5cccc(O)c5"}, {"compound_id": 3432116, "pref_name": "SID26731930 ", "inchikey": "MAWOPMMGPNIJCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O4/c1-19(18-21-20-17(26-18)11-13-5-3-2-4-6-13)12-16(22-27-19)14-7-9-15(10-8-14)23(24)25/h2-10H,11-12H2,1H3", "smiles": "CC1(CC(=NO1)c2ccc(cc2)[N+](=O)[O-])c3oc(Cc4ccccc4)nn3"}, {"compound_id": 3261105, "pref_name": "CLIMAZOLAM", "inchikey": "CHCISLOJADQUNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl2N3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3", "smiles": "Cc1ncc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12"}, {"compound_id": 3242164, "pref_name": "3-(3-PIPERAZIN-1-YL-PROPYL)-5-[1,2,4]TRIAZOL-4-YL-1H-INDOLE", "inchikey": "OOQZMTKUJVKASW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N6/c1(7-22-8-5-18-6-9-22)2-14-11-19-17-4-3-15(10-16(14)17)23-12-20-21-13-23/h3-4,10-13,18-19H,1-2,5-9H2", "smiles": "C(Cc1c[nH]c2ccc(cc12)n1cnnc1)CN1CCNCC1"}, {"compound_id": 3214041, "pref_name": "PROPAQUIZAFOP", "inchikey": "FROBCXTULYFHEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3", "smiles": "CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C"}, {"compound_id": 2126496, "pref_name": "DOLASETRON", "inchikey": "UKTAZPQNNNJVKR-KJGYPYNMSA-N", "inchi": "InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11-,12-,13+,14+", "smiles": "O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12"}, {"compound_id": 3452722, "pref_name": "N-ETHYL-N-METHYL-4-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)BUTAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "LLFNKASGWVBZEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H47N3O.3ClH/c1-3-27(2)18-13-14-20-29-23-21-28(22-24-29)19-12-7-5-4-6-8-15-25-30-26-16-10-9-11-17-26;;;/h9-11,16-17H,3-8,12-15,18-25H2,1-2H3;3*1H", "smiles": "Cl.Cl.Cl.CCN(C)CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1"}, {"compound_id": 3194997, "pref_name": "6-OXOCHOLESTANOL", "inchikey": "DUGQRYZRHIVADK-GGLGBZJVSA-N", "inchi": "InChI=1/C27H46O2/c1-17(2)8-6-9-18(3)20-12-13-21-19-16-24(28)23-10-7-11-25(29)27(23,5)22(19)14-15-26(20,21)4/h17-23,25,29H,6-16H2,1-5H3", "smiles": "O=C1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C4(C)C(O)CCCC14"}, {"compound_id": 2319780, "pref_name": "RUBIDIUM CHLORIDE", "inchikey": "FGDZQCVHDSGLHJ-UHFFFAOYSA-M", "inchi": "InChI=1S/ClH.Rb/h1H;/q;+1/p-1", "smiles": "[Cl-].[Rb+]"}, {"compound_id": 3233671, "pref_name": "SULFOXAFLOR METABOLITE (X11579457)", "inchikey": "SDEFOCWEOKCRJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11F3N2OS/c1-6(16(2,13)15)7-3-4-8(14-5-7)9(10,11)12/h3-6,13H,1-2H3", "smiles": "CC(C1=CN=C(C=C1)C(F)(F)F)S(=N)(=O)C"}, {"compound_id": 3446885, "pref_name": "2-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DITHIONE", "inchikey": "UGUYBXRINHSHDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClFN3OS2/c1-2-7-21-13-9-12(11(17)8-10(13)16)20-14(22)18-5-3-4-6-19(18)15(20)23/h1,8-9H,3-7H2", "smiles": "Fc1cc(Cl)c(OCC#C)cc1N2C(=S)N3CCCCN3C2=S"}, {"compound_id": 3217773, "pref_name": "TRANS-OCTAHYDRO-1H-1-PYRINDINE", "inchikey": "CJNWCWVQGCSQRA-SFYZADRCSA-N", "inchi": "InChI=1S/C8H15N/c1-3-7-4-2-6-9-8(7)5-1/h7-9H,1-6H2/t7-,8+/m0/s1", "smiles": "C1CC2CCCNC2C1"}, {"compound_id": 3208897, "pref_name": "PHENOL, 2-AMINO-5-CHLORO-", "inchikey": "FZCQMIRJCGWWCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2", "smiles": "Nc1ccc(Cl)cc1O"}, {"compound_id": 3458843, "pref_name": "4-((2-(2-BROMOPHENYL)-1H-BENZO[D]IMIDAZOL-1-YL)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "AARNFZNMLDPYNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17BrN4O3/c1-30-16-12-10-15(11-13-16)28-21(23(29)31-26-28)14-27-20-9-5-4-8-19(20)25-22(27)17-6-2-3-7-18(17)24/h2-13H,14H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5ccccc5Br"}, {"compound_id": 3207752, "pref_name": "1-CHLORO-2-NITROBENZENE", "inchikey": "BFCFYVKQTRLZHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1ccccc1Cl"}, {"compound_id": 3446053, "pref_name": "(S)-5-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)-4-(1-(4-BROMOPHENETHYL)-3-(4-CHLOROPHENYL)UREIDO)-5-OXOPENTANOIC ACID", "inchikey": "LSADRTAEMGSUSY-GTVVHJDJSA-N", "inchi": "InChI=1S/C31H38BrClN4O9/c1-31(2)45-27-26(43-3)25(44-29(27)46-31)21(16-23(34)38)36-28(41)22(12-13-24(39)40)37(15-14-17-4-6-18(32)7-5-17)30(42)35-20-10-8-19(33)9-11-20/h4-11,21-22,25-27,29H,12-16H2,1-3H3,(H2,34,38)(H,35,42)(H,36,41)(H,39,40)/t21-,22-,25-,26+,27-,29-/m0/s1", "smiles": "CO[C@@H]1[C@@H](O[C@H]2OC(C)(C)O[C@@H]12)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)N(CCc3ccc(Br)cc3)C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 2130429, "pref_name": "OGLUFANIDE DISODIUM", "inchikey": "GDLPAGOVHZLZEK-JBUFHSOLSA-L", "inchi": "InChI=1S/C16H19N3O5.2Na/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;;/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24);;/q;2*+1/p-2/t11-,13-;;/m0../s1", "smiles": "N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]"}, {"compound_id": 3234324, "pref_name": "1,2,4,7,9-PENTACHLORODIBENZO-P-DIOXIN", "inchikey": "QLBBXWPVEFJZEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-1-6(15)10-8(2-4)18-11-7(16)3-5(14)9(17)12(11)19-10/h1-3H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3OC2=C1"}, {"compound_id": 2128545, "pref_name": "TRIHEPTANOIN", "inchikey": "PJHKBYALYHRYSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3", "smiles": "CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC"}, {"compound_id": 3197919, "pref_name": "1-BROMO-3,5-DINITROBENZENE", "inchikey": "OLDMYNWXIGPOCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H", "smiles": "[O-][N+](=O)c1cc(Br)cc(c1)[N+]([O-])=O"}, {"compound_id": 3224344, "pref_name": "PROPYL 4-PHENYLPIPERIDINE-4-CARBOXYLATE HYDROCHLORIDE", "inchikey": "TXTNFLDANUDPRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO2/c1-2-12-18-14(17)15(8-10-16-11-9-15)13-6-4-3-5-7-13/h3-7,16H,2,8-12H2,1H3", "smiles": "[Cl-].CCCOC(=O)C1(CCNCC1)c1ccccc1.[H+]"}, {"compound_id": 2122863, "pref_name": "ACETOPHENAZINE MALEATE", "inchikey": "NUKVZKPNSKJGBK-SPIKMXEPSA-N", "inchi": "InChI=1S/C23H29N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-", "smiles": "CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3448394, "pref_name": "2,4-BIS(METHYLTHIO)-N,N-DIMETHYL-BUTYLAMINE HYDROGEN OXALATE", "inchikey": "CEXHNISEIJYQFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NS2.C2H2O4/c1-9(2)7-8(11-4)5-6-10-3;3-1(4)2(5)6/h8H,5-7H2,1-4H3;(H,3,4)(H,5,6)", "smiles": "CSCCC(CN(C)C)SC.OC(=O)C(=O)O"}, {"compound_id": 3431988, "pref_name": "1-(2-(4-ETHYLPHENOXY)ETHYL)-1H-IMIDAZOLE ", "inchikey": "RZTCTGXOVXQJOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O/c1-2-12-3-5-13(6-4-12)16-10-9-15-8-7-14-11-15/h3-8,11H,2,9-10H2,1H3", "smiles": "CCc1ccc(OCCn2ccnc2)cc1"}, {"compound_id": 3259446, "pref_name": "10-PIPERAZINYLPROPYLPHENOTHIAZINE", "inchikey": "YWSUKAVVJWNXMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3S/c1-3-8-18-16(6-1)22(17-7-2-4-9-19(17)23-18)13-5-12-21-14-10-20-11-15-21/h1-4,6-9,20H,5,10-15H2", "smiles": "c1ccc2c(c1)N(CCCN1CCNCC1)c1ccccc1S2"}, {"compound_id": 3261138, "pref_name": "SB 223412", "inchikey": "BIAVGWDGIJKWRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)", "smiles": "CCC(NC(=O)c1c(O)c(nc2ccccc12)c3ccccc3)c4ccccc4"}, {"compound_id": 3241284, "pref_name": "SULFALOXIC ACID", "inchikey": "UPCBSVILVWKHIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O7S/c20-9-17-16(24)19-27(25,26)11-7-5-10(6-8-11)18-14(21)12-3-1-2-4-13(12)15(22)23/h1-8,20H,9H2,(H,18,21)(H,22,23)(H2,17,19,24)", "smiles": "c1ccc(c(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)NC(=O)NCO)C(=O)O"}, {"compound_id": 3213319, "pref_name": "BUTYLMETHYLNAPHTHALENE", "inchikey": "FDHDUXOBMHHFFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18/c1-2-3-4-8-13-10-7-11-14-9-5-6-12-15(13)14/h5-7,9-12H,2-4,8H2,1H3", "smiles": "C=1C=CC2=C(C1)C=CC=C2CCCCC"}, {"compound_id": 3244561, "pref_name": "INDANTADOL HYDROCHLORIDE", "inchikey": "JPNNIRXUJSPGRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,13H,5-7H2,(H2,12,14)", "smiles": "Cl.NC(=O)CNC1Cc2ccccc2C1"}, {"compound_id": 3450371, "pref_name": "N-(2-CHLORO-4-NITROPHENYL)-2-NITROBENZENESULFONAMIDE", "inchikey": "KBXRIUWRLMQFJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClN3O6S/c13-9-7-8(15(17)18)5-6-10(9)14-23(21,22)12-4-2-1-3-11(12)16(19)20/h1-7,14H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c(Cl)c1"}, {"compound_id": 3213827, "pref_name": "2,2'-METHYLENEBIS(4-METHYL-6-TERT-BUTYLPHENOL)", "inchikey": "KGRVJHAUYBGFFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3", "smiles": "C1=C(C=C(C(=C1C(C)(C)C)O)CC2=CC(=CC(=C2O)C(C)(C)C)C)C"}, {"compound_id": 3231516, "pref_name": "AGN-PC-0MVG3R", "inchikey": "ICXSWEPRNMGYGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18F2O4/c1-4-21-15(19)13(16(20)22-5-2)8-10(3)12-7-6-11(17)9-14(12)18/h6-7,9,13H,3-5,8H2,1-2H3", "smiles": "CCOC(=O)C(CC(=C)c1ccc(F)cc1F)C(=O)OCC"}, {"compound_id": 3227597, "pref_name": "HELENALIN", "inchikey": "ZVLOPMNVFLSSAA-XEPQRQSNSA-N", "inchi": "InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1", "smiles": "C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O"}, {"compound_id": 3206491, "pref_name": "5-(METHYLTHIO)-VALERONITRILE", "inchikey": "XPUDGEZWSNPCMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3", "smiles": "CSCCCCC#N"}, {"compound_id": 3214900, "pref_name": "BENZENESULFONIC ACID, MONO-C11-13-BRANCHED ALKYL DERIVS., CALCIUM SALTS", "inchikey": "AHXAFRYDOIIROB-UHFFFAOYSA-L", "inchi": "InChI=1/2C17H28O3S.Ca/c2*1-3-15(4-2)9-7-5-6-8-10-16-11-13-17(14-12-16)21(18,19)20;/h2*11-15H,3-10H2,1-2H3,(H,18,19,20);/q;;+2/p-2", "smiles": "[Ca+2].O=S(=O)([O-])C1=CC=C(C=C1)CCCCCCC(CC)CC.O=S(=O)([O-])C1=CC=C(C=C1)CCCCCCC(CC)CC"}, {"compound_id": 3218558, "pref_name": "O-TOLYLACETIC ACID", "inchikey": "RZWGTXHSYZGXKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)", "smiles": "Cc1c(CC(=O)O)cccc1"}, {"compound_id": 3198954, "pref_name": "1,4-DIAMINO-9,10-DIHYDROANTHRACENE-9,10-DIOL", "inchikey": "BRWUPFWYFPEOMA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,13-14,17-18H,15-16H2", "smiles": "OC1C=2C=CC=CC2C(O)C=3C(N)=CC=C(N)C31"}, {"compound_id": 3437269, "pref_name": "5-CHLORO-3-[3-CHLORO-2-(4-NITROPHENYL)-4-OXOAZETIDIN-1-YLIMINO]INDOLIN-2-ONE", "inchikey": "AKBMNFVPURWEJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10Cl2N4O4/c18-9-3-6-12-11(7-9)14(16(24)20-12)21-22-15(13(19)17(22)25)8-1-4-10(5-2-8)23(26)27/h1-7,13,15H,(H,20,21,24)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2\\N=C\\3/C(=O)Nc4ccc(Cl)cc34"}, {"compound_id": 3201268, "pref_name": "BENZOIC ACID, 4-BUTYL-, 4'-PENTYL[1,1'-BIPHENYL]-4-YL ESTER", "inchikey": "MYVSMQJGGRPENO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32O2/c1-3-5-7-9-23-10-14-24(15-11-23)25-18-20-27(21-19-25)30-28(29)26-16-12-22(13-17-26)8-6-4-2/h10-21H,3-9H2,1-2H3", "smiles": "CCCCCc1ccc(cc1)c1ccc(OC(=O)c2ccc(CCCC)cc2)cc1"}, {"compound_id": 2126469, "pref_name": "DIETHYLHOMOSPERMINE", "inchikey": "QXOCYGPVDXDFLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H38N4/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2/h17-20H,3-16H2,1-2H3", "smiles": "CCNCCCCNCCCCNCCCCNCC"}, {"compound_id": 3243749, "pref_name": "BORNELONE", "inchikey": "WDMFHQNUSVLQMS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O/c1-10(15)5-4-6-13-11-7-8-12(9-11)14(13,2)3/h4-6,11-12H,7-9H2,1-3H3", "smiles": "O=C(C=CC=C1C2CCC(C2)C1(C)C)C"}, {"compound_id": 3211037, "pref_name": "1,1'-BIPHENYL, 4-(CHLOROMETHYL)-", "inchikey": "HLQZCRVEEQKNMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2", "smiles": "ClCc1ccc(cc1)c1ccccc1"}, {"compound_id": 3230999, "pref_name": "FLURADOLINE", "inchikey": "CHPITGJOZSVPGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16FNOS/c1-19-8-9-21-17-11-12-10-13(18)6-7-15(12)20-16-5-3-2-4-14(16)17/h2-7,10-11,19H,8-9H2,1H3", "smiles": "[H+].[Cl-].CNCCSC1=Cc2cc(F)ccc2Oc3ccccc13"}, {"compound_id": 3231443, "pref_name": "TETRASODIUM 3,3'-[CARBONYLBIS[IMINO(2-METHYL-4,1-PHENYLENE)AZO-4,1-PHENYLENECARBONYLIMINO]]BIS[5-SULPHONATOSALICYLATE]", "inchikey": "ZNVVYQUTMUNBTP-UHFFFAOYSA-J", "inchi": "InChI=1/C43H34N8O15S2.4Na/c1-21-15-27(11-13-33(21)50-48-25-7-3-23(4-8-25)39(54)46-35-19-29(67(61,62)63)17-31(37(35)52)41(56)57)44-43(60)45-28-12-14-34(22(2)16-28)51-49-26-9-5-24(6-10-26)40(55)47-36-20-30(68(64,65)66)18-32(38(36)53)42(58)59;;;;/h3-20,52-53H,1-2H3,(H,46,54)(H,47,55)(H,56,57)(H,58,59)(H2,44,45,60)(H,61,62,63)(H,64,65,66);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C=1C=C(C=C(NC(=O)C2=CC=C(N=NC3=CC=C(C=C3C)NC(=O)NC4=CC=C(N=NC5=CC=C(C=C5)C(=O)NC6=CC(=CC(C(=O)[O-])=C6O)S(=O)(=O)[O-])C(=C4)C)C=C2)C1O)S(=O)(=O)[O-]"}, {"compound_id": 3430181, "pref_name": "2-(2-(4-CHLOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-(DIFLUOROMETHYL)PHENYL)ACETAMIDE", "inchikey": "XHTNVOMOBFRFKP-CLCOLTQESA-N", "inchi": "InChI=1S/C19H16ClF2N3OS/c1-25-16(11-27-19(25)24-15-8-4-13(20)5-9-15)10-17(26)23-14-6-2-12(3-7-14)18(21)22/h2-9,11,18H,10H2,1H3,(H,23,26)/b24-19-", "smiles": "CN1C(=CS/C/1=N\\c2ccc(Cl)cc2)CC(=O)Nc3ccc(cc3)C(F)F"}, {"compound_id": 3209296, "pref_name": "AMINOPROPYL DIHYDROGEN PHOSPHATE", "inchikey": "KUQZVISZELWDNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H10NO4P/c4-2-1-3-8-9(5,6)7/h1-4H2,(H2,5,6,7)", "smiles": "NCCCO[P](O)(O)=O"}, {"compound_id": 3260234, "pref_name": "1-(N-ETHYLANILINO)PROPAN-2-OL", "inchikey": "FLSMFIOMSYLMGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17NO/c1-3-12(9-10(2)13)11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3", "smiles": "OC(C)CN(C=1C=CC=CC1)CC"}, {"compound_id": 2128228, "pref_name": "SODIUM BUTYRATE", "inchikey": "MFBOGIVSZKQAPD-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1", "smiles": "CCCC(=O)[O-].[Na+]"}, {"compound_id": 3227924, "pref_name": "1-(HYDROXYMETHYL)-IMIDAZOLIDIN-2-ONE", "inchikey": "XQCHHZHVJHXGCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O2/c7-3-6-2-1-5-4(6)8/h7H,1-3H2,(H,5,8)", "smiles": "OCN1CCNC1=O"}, {"compound_id": 2124050, "pref_name": "FORMOTEROL FUMARATE", "inchikey": "RATSWNOMCHFQGJ-XODSYJLDSA-N", "inchi": "InChI=1S/2C19H24N2O4.C4H4O4.2H2O/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;;/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);2*1H2/b;;2-1+;;", "smiles": "COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.O.O.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3448133, "pref_name": "6-CHLORO-2-ETHOXY-3-PROPYL-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "VDUMJDNLYDBKPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17ClNO2PS/c1-3-7-14-9-10-8-11(13)5-6-12(10)16-17(14,18)15-4-2/h5-6,8H,3-4,7,9H2,1-2H3", "smiles": "CCCN1Cc2cc(Cl)ccc2OP1(=S)OCC"}, {"compound_id": 3460209, "pref_name": "1-CYCLOPROPYL-6-FLUORO-4-OXO-7-[4-(P-TOLYLAMINO-METHYL)-[1,2,3]TRIAZOL-1-YL]-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLICACID", "inchikey": "PFFWEBUGQAEKQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20FN5O3/c1-13-2-4-14(5-3-13)25-10-15-11-29(27-26-15)21-9-20-17(8-19(21)24)22(30)18(23(31)32)12-28(20)16-6-7-16/h2-5,8-9,11-12,16,25H,6-7,10H2,1H3,(H,31,32)", "smiles": "Cc1ccc(NCc2cn(nn2)c3cc4N(C=C(C(=O)O)C(=O)c4cc3F)C5CC5)cc1"}, {"compound_id": 3197867, "pref_name": "(ISOPROPYLIDENE)BIS(P-PHENYLENEOXYETHYLENE) BIS(\u00df-METHYLAZIRIDINE-1-PROPIONATE)", "inchikey": "JEBTVWVLWHTMOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C31H42N2O6/c1-23(32-13-14-32)21-29(34)38-19-17-36-27-9-5-25(6-10-27)31(3,4)26-7-11-28(12-8-26)37-18-20-39-30(35)22-24(2)33-15-16-33/h5-12,23-24H,13-22H2,1-4H3", "smiles": "O=C(OCCOC1=CC=C(C=C1)C(C2=CC=C(OCCOC(=O)CC(N3CC3)C)C=C2)(C)C)CC(N4CC4)C"}, {"compound_id": 3241452, "pref_name": "PHENYLACETYLGLUTAMINE", "inchikey": "JFLIEFSWGNOPJJ-JTQLQIEISA-N", "inchi": "InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1", "smiles": "C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O"}, {"compound_id": 3223053, "pref_name": "VELARESOL", "inchikey": "NSUDGNLOXMLAEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O5/c13-8-9-10(14)4-3-5-11(9)17-7-2-1-6-12(15)16/h3-5,8,14H,1-2,6-7H2,(H,15,16)", "smiles": "OC(=O)CCCCOc1cccc(O)c1C=O"}, {"compound_id": 3206519, "pref_name": "ETHYL 3-(2-CHLORO-6-FLUOROPHENYL)-5-METHYLISOXAZOLE-4-CARBOXYLATE", "inchikey": "PPLHLTAXAFQXGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClFNO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)onc1c1c(Cl)cccc1F"}, {"compound_id": 3253913, "pref_name": "TETRAHYDRO-4-METHYL-2H-PYRAN", "inchikey": "OVRKATYHWPCGPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-6-2-4-7-5-3-6/h6H,2-5H2,1H3", "smiles": "CC1CCOCC1"}, {"compound_id": 3226311, "pref_name": "C15 ALCOHOL, PREDOMINATELY LINEAR 23 EO", "inchikey": "RFTCWLFCSRKAGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C61H124O24/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-63-18-20-65-22-24-67-26-28-69-30-32-71-34-36-73-38-40-75-42-44-77-46-48-79-50-52-81-54-56-83-58-60-85-61-59-84-57-55-82-53-51-80-49-47-78-45-43-76-41-39-74-37-35-72-33-31-70-29-27-68-25-23-66-21-19-64-17-15-62/h62H,2-61H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3453703, "pref_name": "(R)-6-FLUORO-N-(3-METHYLBUTAN-2-YL)-7-(2,4,6-TRIFLUOROPHENYL)PYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "FHKOPCNJTXKKFQ-SECBINFHSA-N", "inchi": "InChI=1S/C18H16F4N4/c1-8(2)9(3)25-15-14(13-11(20)6-10(19)7-12(13)21)17(22)26-18-16(15)23-4-5-24-18/h4-9H,1-3H3,(H,24,25,26)/t9-/m1/s1", "smiles": "CC(C)[C@@H](C)Nc1c(c(F)nc2nccnc12)c3c(F)cc(F)cc3F"}, {"compound_id": 3209311, "pref_name": "TOLQUINZOLE", "inchikey": "XGCBETZGOIOAKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO/c1-3-16(18)7-9-17-8-6-13-5-4-12(2)10-14(13)15(17)11-16/h4-5,10,15,18H,3,6-9,11H2,1-2H3", "smiles": "CCC1(O)CCN2CCc3ccc(C)cc3C2C1"}, {"compound_id": 3450941, "pref_name": "1-(3,4-DICHLOROPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "MIGIJAJHKGNUPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19Cl2NO3/c1-2-14(12-23-15-8-9-16(19)17(20)10-15)24-18(22)21-11-13-6-4-3-5-7-13/h3-10,14H,2,11-12H2,1H3,(H,21,22)", "smiles": "CCC(COc1ccc(Cl)c(Cl)c1)OC(=O)NCc2ccccc2"}, {"compound_id": 3230664, "pref_name": "1-(1,2,3,4-TETRAHYDRO-4,4-DIMETHYL-1-NAPHTHALENYL)-1-PROPANONE", "inchikey": "GNONYQJSCSRZOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O/c1-4-14(16)12-9-10-15(2,3)13-8-6-5-7-11(12)13/h5-8,12H,4,9-10H2,1-3H3", "smiles": "CCC(=O)C1CCC(C)(C)c2ccccc12"}, {"compound_id": 3220412, "pref_name": "1-ETHYL-2-METHYL-1H-BENZIMIDAZOL-5-AMINE DIHYDROCHLORIDE", "inchikey": "QFDZWBFEBAPLOT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N3.2ClH/c1-3-13-7(2)12-9-6-8(11)4-5-10(9)13;;/h4-6H,3,11H2,1-2H3;2*1H", "smiles": "Cl.Cl.N=1C=2C=C(N)C=CC2N(C1C)CC"}, {"compound_id": 2129937, "pref_name": "RIBOFLAVIN 5'-PHOSPHATE", "inchikey": "FVTCRASFADXXNN-SCRDCRAPSA-N", "inchi": "InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1", "smiles": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C"}, {"compound_id": 3445767, "pref_name": "5'-AMINO-4-METHYLSULFIDE-1,1':3',1''-TERPHENYL", "inchikey": "RAEMECLWDFBNJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NS/c1-21-19-9-7-15(8-10-19)17-11-16(12-18(20)13-17)14-5-3-2-4-6-14/h2-13H,20H2,1H3", "smiles": "CSc1ccc(cc1)c2cc(N)cc(c2)c3ccccc3"}, {"compound_id": 3197870, "pref_name": "ETHYL 2-CYANO-3-METHYLPENT-2-ENE-1-OATE", "inchikey": "WBPLDHMXQALQAT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO2/c1-4-7(3)8(6-10)9(11)12-5-2/h4-5H2,1-3H3", "smiles": "N#CC(C(=O)OCC)=C(C)CC"}, {"compound_id": 3204814, "pref_name": "DIMETHYL (3-HEXYL-2-OXO-3-CYCLOPENTEN-1-YL)MALONATE", "inchikey": "QJSAZIYBBQRVEA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O5/c1-4-5-6-7-8-11-9-10-12(14(11)17)13(15(18)20-2)16(19)21-3/h9,12-13H,4-8,10H2,1-3H3", "smiles": "O=C(OC)C(C(=O)OC)C1C(=O)C(=CC1)CCCCCC"}, {"compound_id": 3201378, "pref_name": "N1,N2,N3-TRIS(2-METHYLCYCLOHEXYL)PROPANE-1,2,3-TRICARBOXAMIDE", "inchikey": "NWDVCUXGELFJOC-UHFFFAOYSA-N", "smiles": "CC1CCCCC1NC(=O)CC(CC(=O)NC2CCCCC2C)C(=O)NC3CCCCC3C"}, {"compound_id": 3433386, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL (2Z)-BUT-2-ENOATE", "inchikey": "OFSKBUQTJVEGEV-ZPWAEFOJSA-N", "inchi": "InChI=1S/C38H54O9/c1-8-11-31(39)45-33-23(4)12-10-13-27-21-43-35-32(40)26(7)18-30(38(27,35)42)36(41)44-29-19-28(15-14-24(33)5)46-37(20-29)17-16-25(6)34(47-37)22(3)9-2/h8,10-14,18,22-23,25,28-30,32-35,40,42H,9,15-17,19-21H2,1-7H3/b11-8-,12-10+,24-14+,27-13+/t22?,23-,25-,28+,29-,30-,32+,33-,34+,35+,37+,38+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)\\C=C/C)[C@@H](C)\\C=C\\C=C\\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2"}, {"compound_id": 3222023, "pref_name": "CHROMANOL", "inchikey": "SEBPXHSZHLFWRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3", "smiles": "Cc1c(C)c2c(c(C)c1O)CCC(C)(C)O2"}, {"compound_id": 3195446, "pref_name": "N-(7-HYDROXY-1-NAPHTHYL)BENZAMIDE", "inchikey": "JMSFXRZVVNHDDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO2/c19-14-10-9-12-7-4-8-16(15(12)11-14)18-17(20)13-5-2-1-3-6-13/h1-11,19H,(H,18,20)", "smiles": "Oc1cc2c(NC(=O)c3ccccc3)cccc2cc1"}, {"compound_id": 3261765, "pref_name": "PHOSPHINIC ACID, P-[3-(ACETYLOXY)-3-CYANOPROPYL]-P-METHYL-, BUTYL ESTER", "inchikey": "FVJMPOQOCYFLLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20NO4P/c1-4-5-7-15-17(3,14)8-6-11(9-12)16-10(2)13/h11H,4-8H2,1-3H3", "smiles": "CCCCOP(C)(=O)CCC(OC(C)=O)C#N"}, {"compound_id": 3246957, "pref_name": "1-(2-CHLOROETHYL)-2-METHYLPIPERIDINE", "inchikey": "POIJSGZKRFFSLG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16ClN/c1-8-4-2-3-6-10(8)7-5-9/h8H,2-7H2,1H3", "smiles": "CC1CCCCN1CCCl"}, {"compound_id": 3444416, "pref_name": "2-(2-AMINO-9-(PHENYLSULFONYL)-9H-PURIN-6-YLAMINO)-N-(6-CHLOROBENZO[D]THIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "BYADWMMKKSJFCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClN9O3S3/c22-11-6-7-13-14(8-11)36-21(26-13)30-20(35)27-15(32)9-24-17-16-18(29-19(23)28-17)31(10-25-16)37(33,34)12-4-2-1-3-5-12/h1-8,10H,9H2,(H3,23,24,28,29)(H2,26,27,30,32,35)", "smiles": "Nc1nc(NCC(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)c4ncn(c4n1)S(=O)(=O)c5ccccc5"}, {"compound_id": 3196275, "pref_name": "TRIBUTYL(LAUROYLOXY)STANNANE", "inchikey": "HFFZSMFXOBHQLV-UHFFFAOYSA-M", "inchi": "InChI=1/C12H24O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;3*1-3-4-2;/h2-11H2,1H3,(H,13,14);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC24H50O2Sn/c1-5-9-13-14-15-16-17-18-19-20-24(25)26-27(21-10-6-2,22-11-7-3)23-12-8-4/h5-23H2,1-4H3", "smiles": "O=C(O[Sn](CCCC)(CCCC)CCCC)CCCCCCCCCCC"}, {"compound_id": 3434431, "pref_name": "CARABRYL 2-ETHOXYBENZOATE", "inchikey": "QYGSTIIGVYHDNH-CBCUOUHFSA-N", "inchi": "InChI=1S/C24H30O5/c1-5-27-20-9-7-6-8-16(20)23(26)28-14(2)10-11-18-19-12-17-15(3)22(25)29-21(17)13-24(18,19)4/h6-9,14,17-19,21H,3,5,10-13H2,1-2,4H3/t14?,17-,18?,19+,21-,24-/m1/s1", "smiles": "CCOc1ccccc1C(=O)OC(C)CCC2[C@@H]3C[C@H]4[C@@H](C[C@]23C)OC(=O)C4=C"}, {"compound_id": 3251717, "pref_name": "(E)-3,7-DIMETHYLOCT-4-EN-3-OL", "inchikey": "DWBBJBOPPLCNKD-SOFGYWHQSA-N", "inchi": "InChI=1/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h6,8-9,11H,5,7H2,1-4H3", "smiles": "CCC(C)(O)C=CCC(C)C"}, {"compound_id": 3219893, "pref_name": "2,3-DIMETHOXYBENZYL ALCOHOL", "inchikey": "CRLBBOBKCLYCJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5,10H,6H2,1-2H3", "smiles": "COc1cccc(CO)c1OC"}, {"compound_id": 3231224, "pref_name": "1,1'-(ISOPROPYLIDENE)BIS(3,5-DIBROMO-4-(2,3-DIBROMO-2-METHYLPROPOXY)BENZENE)", "inchikey": "IYOVSGHZOIZSDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24Br8O2/c1-21(2,13-5-15(26)19(16(27)6-13)32-11-22(3,30)9-24)14-7-17(28)20(18(29)8-14)33-12-23(4,31)10-25/h5-8H,9-12H2,1-4H3", "smiles": "CC(Br)(CBr)COc1c(Br)cc(cc1Br)C(C)(C)c1cc(Br)c(OCC(C)(Br)CBr)c(Br)c1"}, {"compound_id": 3208415, "pref_name": "1-BUTANAMINIUM, N,N,N-TRIBUTYL-, BROMIDE (1:1)", "inchikey": "JRMUNVKIHCOMHV-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H36N.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].CCCC[N+](CCCC)(CCCC)CCCC"}, {"compound_id": 3251612, "pref_name": "1,2-EPITHIOCYCLOHEXANE", "inchikey": "PQWJNIJNYRPOAA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10S/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2", "smiles": "S1C2CCCCC12"}, {"compound_id": 3430922, "pref_name": "(R)-3-AMINO-1-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE", "inchikey": "XXRHRPGYYNOBHO-QGZVFWFLSA-N", "inchi": "InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1", "smiles": "N[C@@H](CC(=O)N1CCCCCN1C(=O)c2ccccc2)Cc3cc(F)c(F)cc3F"}, {"compound_id": 3242403, "pref_name": "DECAHYDRO-1A-METHYL-3,6-METHANONAPHTH[2,3-B]OXIRENE", "inchikey": "KSXHZKMRNVQVIE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-12-6-10-8-3-2-7(4-8)9(10)5-11(12)13-12/h7-11H,2-6H2,1H3", "smiles": "O1C2CC3C4CCC(C4)C3CC12C"}, {"compound_id": 2125401, "pref_name": "TEGASEROD MALEATE", "inchikey": "CPDDZSSEAVLMRY-FEQFWAPWSA-N", "inchi": "InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-", "smiles": "CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3428891, "pref_name": "ORTHO-PHTHALALDEHYDE", "inchikey": "ZWLUXSQADUDCSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H", "smiles": "O=Cc1ccccc1C=O"}, {"compound_id": 3456868, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-5-METHOXYBENZOIC ACID", "inchikey": "XECAUWWADRSHSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O6/c1-19-8-4-5-10(9(6-8)13(17)18)22-14-15-11(20-2)7-12(16-14)21-3/h4-7H,1-3H3,(H,17,18)", "smiles": "COc1ccc(Oc2nc(OC)cc(OC)n2)c(c1)C(=O)O"}, {"compound_id": 3253919, "pref_name": "4-BUTYLCHLOROBENZENE", "inchikey": "SKNUPXIXICTRJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3", "smiles": "CCCCc1ccc(Cl)cc1"}, {"compound_id": 3217784, "pref_name": "N-(1-BUTOXY-2,2,2-TRICHLOROETHYL)-2-HYDROXYBENZAMIDE", "inchikey": "NHTFLYKPEGXOAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl3NO3/c1-2-3-8-20-12(13(14,15)16)17-11(19)9-6-4-5-7-10(9)18/h4-7,12,18H,2-3,8H2,1H3,(H,17,19)", "smiles": "CCCCOC(C(Cl)(Cl)Cl)NC(=O)C1=CC=CC=C1O"}, {"compound_id": 3219819, "pref_name": "CLOBENZTROPINE", "inchikey": "OCAXFDULERPAJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24ClNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3", "smiles": "CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3436855, "pref_name": "(Z)-N,N-DIALLYL-2-(1-(4-NITROPHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "QHNKSMHDDHOADK-VBKFSLOCSA-N", "inchi": "InChI=1S/C15H18N4O2S/c1-4-10-18(11-5-2)15(22)17-16-12(3)13-6-8-14(9-7-13)19(20)21/h4-9H,1-2,10-11H2,3H3,(H,17,22)/b16-12-", "smiles": "C\\C(=N\\NC(=S)N(CC=C)CC=C)\\c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3197793, "pref_name": "CHLORGUANIDE", "inchikey": "SSOLNOMRVKKSON-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)", "smiles": "CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1"}, {"compound_id": 2324256, "pref_name": "LISINOPRIL", "inchikey": "RLAWWYSOJDYHDC-BZSNNMDCSA-N", "inchi": "InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1", "smiles": "NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O"}, {"compound_id": 3229400, "pref_name": "9-BORABICYCLO[3.3.1]NONANE", "inchikey": "FEJUGLKDZJDVFY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15B/c1-3-7-5-2-6-8(4-1)9-7/h7-9H,1-6H2", "smiles": "B1C2CCCC1CCC2"}, {"compound_id": 3261510, "pref_name": "1,1-DIMETHOXY-3,7-DIMETHYLOCTANE", "inchikey": "YKJOVWRPIHPSDM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h10-12H,6-9H2,1-5H3", "smiles": "O(C)C(OC)CC(C)CCCC(C)C"}, {"compound_id": 3453493, "pref_name": "N-(2,6-DIFLUOROPHENYL)-2-(2-OXOINDOLIN-3-YLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "LKUDCWOEWYQTFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F2N4OS/c16-9-5-3-6-10(17)13(9)19-15(23)21-20-12-8-4-1-2-7-11(8)18-14(12)22/h1-7H,(H,18,20,22)(H2,19,21,23)", "smiles": "Fc1cccc(F)c1NC(=S)N\\N=C\\2/C(=O)Nc3ccccc23"}, {"compound_id": 3215668, "pref_name": "1,3,5-TRIAZINE, 2-CHLORO-4,6-BIS(2,4-DIMETHYLPHENYL)-", "inchikey": "LVWOBZPDFCTAOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3/c1-11-5-7-15(13(3)9-11)17-21-18(23-19(20)22-17)16-8-6-12(2)10-14(16)4/h5-10H,1-4H3", "smiles": "Cc1ccc(c(C)c1)-c1nc(Cl)nc(n1)-c1ccc(C)cc1C"}, {"compound_id": 3210969, "pref_name": "O-TOLYL CYCLOHEXANECARBOXYLATE", "inchikey": "UTBUSXPYYDGYGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O2/c1-11-7-5-6-10-13(11)16-14(15)12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3", "smiles": "Cc1ccccc1OC(=O)C1CCCCC1"}, {"compound_id": 3447202, "pref_name": "METHYL 4-CYANO-1-[1-(3,5-DICHLOROPHENYL)-1-METHYLETHYL]-2,3-DIHYDRO-2-OXO-3-PHENYL-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "PFTKJMWAMZIEOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18Cl2N2O3/c1-21(2,15-9-17(23)11-18(24)10-15)26-13-16(12-25)22(19(26)27,20(28)29-3)14-7-5-4-6-8-14/h4-11,13H,1-3H3", "smiles": "COC(=O)C1(C(=O)N(C=C1C#N)C(C)(C)c2cc(Cl)cc(Cl)c2)c3ccccc3"}, {"compound_id": 3451450, "pref_name": "3-(3-BROMOPHENYL)-N-BUTYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "UQLYYPREKFCFJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18BrN3S/c1-2-3-8-16-14(19)18-9-7-13(17-18)11-5-4-6-12(15)10-11/h4-6,10H,2-3,7-9H2,1H3,(H,16,19)", "smiles": "CCCCNC(=S)N1CCC(=N1)c2cccc(Br)c2"}, {"compound_id": 3244063, "pref_name": "2,1-BENZISOTHIAZOL-3-AMINE, 5-NITRO-", "inchikey": "SQBCSDZTDXLTLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)9-13-7/h1-3H,8H2", "smiles": "Nc1c2cc(ccc2ns1)[N+](=O)[O-]"}, {"compound_id": 3221617, "pref_name": "1-(HYDROXYMETHYL)TRIDECYL METHACRYLATE", "inchikey": "DRSZLJIAYHKAOM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-17(15-19)21-18(20)16(2)3/h17,19H,2,4-15H2,1,3H3", "smiles": "O=C(OC(CO)CCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3451373, "pref_name": "(4-(2-CHLOROPHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DIYL)BIS(PHENYLMETHANONE)", "inchikey": "LVMSGCIGEHKFLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22ClNO2/c1-17-23(26(30)19-11-5-3-6-12-19)25(21-15-9-10-16-22(21)28)24(18(2)29-17)27(31)20-13-7-4-8-14-20/h3-16,25,29H,1-2H3", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)c2ccccc2)c3ccccc3Cl)C(=O)c4ccccc4"}, {"compound_id": 3254594, "pref_name": "ZIDOMETACIN", "inchikey": "DCXHLPGLBYHNMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O4/c1-11-15(10-18(24)25)16-9-14(27-2)7-8-17(16)23(11)19(26)12-3-5-13(6-4-12)21-22-20/h3-9H,10H2,1-2H3,(H,24,25)", "smiles": "COc1cc2c(cc1)n(C(=O)c1ccc(cc1)N=[N+]=[N-])c(C)c2CC(=O)O"}, {"compound_id": 3235594, "pref_name": "1,3-NAPHTHALENEDISULFONIC ACID, 6,6'-[1,2-ETHENEDIYLBIS[(3-SULFO-4,1-PHENYLENE)AZO]]BIS[4-AMINO-5-HYDROXY-", "inchikey": "TWBAPOAFCXPIPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H26N6O20S6/c35-31-27(65(55,56)57)13-25(63(49,50)51)19-7-9-21(33(41)29(19)31)39-37-17-5-3-15(23(11-17)61(43,44)45)1-2-16-4-6-18(12-24(16)62(46,47)48)38-40-22-10-8-20-26(64(52,53)54)14-28(66(58,59)60)32(36)30(20)34(22)42/h1-14,37-38H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b2-1+,39-21+,40-22+", "smiles": "Nc1c(cc(c2c1C(=O)/C(=N/Nc1cc(c(/C=C/c3c(cc(N/N=C/4C=Cc5c(c(N)c(cc5S(=O)(=O)O)S(=O)(=O)O)C4=O)cc3)S(=O)(=O)O)cc1)S(=O)(=O)O)/C=C2)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3254584, "pref_name": "TETRASODIUM 2,2'-[(1,4-DIOXO-2-BUTENE-1,4-DIYL)BIS[IMINO(2-METHYL-4,1-PHENYLENE)AZO]]BIS[5-[(4-SULPHONATOPHENYL)AZO]BENZENESULPHONATE]", "inchikey": "GDLMSXBTFNDZNS-UHFFFAOYSA-J", "inchi": "InChI=1/C42H34N10O14S4.4Na/c1-25-21-29(7-15-35(25)49-51-37-17-9-31(23-39(37)69(61,62)63)47-45-27-3-11-33(12-4-27)67(55,56)57)43-41(53)19-20-42(54)44-30-8-16-36(26(2)22-30)50-52-38-18-10-32(24-40(38)70(64,65)66)48-46-28-5-13-34(14-6-28)68(58,59)60;;;;/h3-24H,1-2H3,(H,43,53)(H,44,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(C=CC(=O)NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])C(=C1)C)NC4=CC=C(N=NC5=CC=C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])C=C5S(=O)(=O)[O-])C(=C4)C"}, {"compound_id": 3234398, "pref_name": "PHENOL, 4-(1,1-DIMETHYLETHYL)-2-NITRO-", "inchikey": "IHGNADPMUSNTJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3", "smiles": "CC(C)(C)c1cc(c(O)cc1)[N+](=O)[O-]"}, {"compound_id": 3211454, "pref_name": "(2-HYDROXYETHYL)DIMETHYLOCTADECYLAMMONIUM CHLORIDE", "inchikey": "QOLLYDAQOZBRAL-UHFFFAOYSA-M", "inchi": "InChI=1/C22H48NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22-24;/h24H,4-22H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](C)(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3434154, "pref_name": "1-[(3R)-3-(4-FLUOROPHENYL)HEPTYL]-1H-1,2,4-TRIAZOLE ", "inchikey": "WDPNKKGNWZRQSI-CYBMUJFWSA-N", "inchi": "InChI=1S/C15H20FN3/c1-2-3-4-13(9-10-19-12-17-11-18-19)14-5-7-15(16)8-6-14/h5-8,11-13H,2-4,9-10H2,1H3/t13-/m1/s1", "smiles": "CCCC[C@H](CCn1cncn1)c2ccc(F)cc2"}, {"compound_id": 3245913, "pref_name": "3-TRIMETHOXYSILYLPROPANE-1-THIOL", "inchikey": "UUEWCQRISZBELL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16O3SSi/c1-7-11(8-2,9-3)6-4-5-10/h10H,4-6H2,1-3H3", "smiles": "SCCC[Si](OC)(OC)OC"}, {"compound_id": 3218643, "pref_name": "O-NITROBENZOHYDRAZIDE", "inchikey": "LYGGDXLOJMNFBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O3/c8-9-7(11)5-3-1-2-4-6(5)10(12)13/h1-4H,8H2,(H,9,11)", "smiles": "NNC(=O)c1ccccc1[N+](=O)[O-]"}, {"compound_id": 3244829, "pref_name": "CHLOROHYDROXYTRIPHENYLANTIMONY", "inchikey": "HICAKWHAZXHQRF-UHFFFAOYSA-L", "inchi": "InChI=1S/3C6H5.ClH.H2O.Sb/c3*1-2-4-6-5-3-1;;;/h3*1-5H;1H;1H2;/q;;;;;+2/p-2", "smiles": "O[Sb](Cl)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3194829, "pref_name": "METHYL (20A)-19,20-DIHYDRO-3-OXOVOBASAN-17-OATE", "inchikey": "FFVRRQMGGGTQRH-YWKPPDPDSA-N", "inchi": "InChI=1/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3", "smiles": "CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@@H]2C(=O)OC"}, {"compound_id": 3254407, "pref_name": "2,3',4,4'-TETRABROMODIPHENYL ETHER (BDE 66)", "inchikey": "DHUMTYRHKMCVAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4O/c13-7-1-4-12(11(16)5-7)17-8-2-3-9(14)10(15)6-8/h1-6H", "smiles": "Brc1ccc(Oc2ccc(Br)c(Br)c2)c(Br)c1"}, {"compound_id": 3231620, "pref_name": "3-[[4-[(5,6-DICHLOROBENZOTHIAZOL-2-YL)AZO]PHENYL]ETHYLAMINO]PROPIONONITRILE", "inchikey": "RYYROXKGNRYZSD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15Cl2N5S/c1-2-25(9-3-8-21)13-6-4-12(5-7-13)23-24-18-22-16-10-14(19)15(20)11-17(16)26-18/h4-7,10-11H,2-3,9H2,1H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=NC=3C=C(Cl)C(Cl)=CC3S2)C=C1)CC"}, {"compound_id": 3448014, "pref_name": "N-[2-(5-CHLORO-3-THIENYL)ETHYL]-2,2-DICHLORO-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE ", "inchikey": "NWCZRMFAJBBUKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl3NOS/c1-3-12(8(2)13(12,15)16)11(18)17-5-4-9-6-10(14)19-7-9/h6-8H,3-5H2,1-2H3,(H,17,18)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2csc(Cl)c2"}, {"compound_id": 3235100, "pref_name": "MYRISTIC ACID, PENTAHYDROXYDICHROMIUM SALT", "inchikey": "ILAUTXSTNQQRMJ-UHFFFAOYSA-H", "inchi": "InChI=1S/C14H28O2.2Cr.5H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;;;;;;;/h2-13H2,1H3,(H,15,16);;;5*1H2/q;2*+3;;;;;/p-6", "smiles": "[H][O-][Cr+3]1([O-][H])[O-]C(CCCCCCCCCCCCC)=[O][Cr+3]([O-][H])([O-][H])[O-]1[H]"}, {"compound_id": 3241629, "pref_name": "N,N'-(9,10-DIHYDRO-9,10-DIOXOANTHRACENE-1,5-DIYL)BIS(4-METHOXYBENZAMIDE)", "inchikey": "JAXCBQWXGCQMLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22N2O6/c1-37-19-13-9-17(10-14-19)29(35)31-23-7-3-5-21-25(23)27(33)22-6-4-8-24(26(22)28(21)34)32-30(36)18-11-15-20(38-2)16-12-18/h3-16H,1-2H3,(H,31,35)(H,32,36)", "smiles": "COc1ccc(cc1)C(=O)Nc1cccc2c1C(=O)c1c(c(NC(=O)c3ccc(OC)cc3)ccc1)C2=O"}, {"compound_id": 3245454, "pref_name": "10,13-DIMETHYL-1,3',4',8,9,10,11,12,13,14,15,16-DODECAHYDRO-5'H-SPIRO[CYCLOPENTA[A]PHENANTHRENE-17,2'-FURAN]-3,5'(2H)-DIONE", "inchikey": "UJVLDDZCTMKXJK-UHFFFAOYSA-N", "smiles": "CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C"}, {"compound_id": 3433050, "pref_name": "2,6-DIFLUORO-N-(4-(PERFLUOROPROPAN-2-YL)PHENYLCARBAMOYL)BENZAMIDE ", "inchikey": "QPWLJAUKDOXMGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9F9N2O2/c18-10-2-1-3-11(19)12(10)13(29)28-14(30)27-9-6-4-8(5-7-9)15(20,16(21,22)23)17(24,25)26/h1-7H,(H2,27,28,29,30)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3459964, "pref_name": "N-(4-(N-((4-OXO-3-P-TOLYL-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "WBIUGFLLZQDQLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4O4S/c1-16-7-11-19(12-8-16)28-23(27-22-6-4-3-5-21(22)24(28)30)15-25-33(31,32)20-13-9-18(10-14-20)26-17(2)29/h3-14,25H,15H2,1-2H3,(H,26,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccc(C)cc4"}, {"compound_id": 3445570, "pref_name": "(4-CHLOROPHENYL)(MORPHOLINO)METHANONE", "inchikey": "BGRFQNTYHMHVFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO2/c12-10-3-1-9(2-4-10)11(14)13-5-7-15-8-6-13/h1-4H,5-8H2", "smiles": "Clc1ccc(cc1)C(=O)N2CCOCC2"}, {"compound_id": 3429396, "pref_name": "2-(3-METHOXYPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "QHMZFASVWVKVCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c1-18-14-9-5-8-13(10-14)16-17-15(11-19-16)12-6-3-2-4-7-12/h2-10,15H,11H2,1H3", "smiles": "COc1cccc(c1)C2=NC(CO2)c3ccccc3"}, {"compound_id": 3221170, "pref_name": "1,1-DIETHOXYHEX-3-YNE", "inchikey": "ABFCOHSGVBONIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-4-7-8-9-10(11-5-2)12-6-3/h10H,4-6,9H2,1-3H3", "smiles": "CCOC(CC#CCC)OCC"}, {"compound_id": 3211128, "pref_name": "4-(N-NITROSO-N-METHYL)AMINOANTIPYRIN", "inchikey": "PJVMURIFUSQEOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O2/c1-9-11(14(2)13-18)12(17)16(15(9)3)10-7-5-4-6-8-10/h4-8H,1-3H3", "smiles": "CN(N=O)c1c(C)n(C)n(-c2ccccc2)c1=O"}, {"compound_id": 3458029, "pref_name": "5-BROMO-4,6-DIMETHYL-N-PHENYLPYRIMIDIN-2-AMINE", "inchikey": "NGBZOIWIFCJCJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12BrN3/c1-8-11(13)9(2)15-12(14-8)16-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15,16)", "smiles": "Cc1nc(Nc2ccccc2)nc(C)c1Br"}, {"compound_id": 3458950, "pref_name": "2-(E)-(4-METHYLSULFONYL)BENZYLIDENE-6-(N-METHYL-N-(P-TOLYL)AMINOMETHYL)CYCLOHEXANONE", "inchikey": "YZWBSRMFZDCQFG-XDJHFCHBSA-N", "inchi": "InChI=1S/C23H27NO3S/c1-17-7-11-21(12-8-17)24(2)16-20-6-4-5-19(23(20)25)15-18-9-13-22(14-10-18)28(3,26)27/h7-15,20H,4-6,16H2,1-3H3/b19-15+", "smiles": "CN(CC1CCC\\C(=C/c2ccc(cc2)S(=O)(=O)C)\\C1=O)c3ccc(C)cc3"}, {"compound_id": 3460403, "pref_name": "N'-(4-METHOXYBENZYLIDENE)-2,4,7-TRIOXO-1,2,3,4,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDINE-5-CARBOHYDRAZIDE", "inchikey": "VOAJLYRFRARUND-REZTVBANSA-N", "inchi": "InChI=1S/C16H13N5O5/c1-26-9-4-2-8(3-5-9)7-17-21-14(23)10-6-11(22)18-13-12(10)15(24)20-16(25)19-13/h2-7H,1H3,(H,21,23)(H3,18,19,20,22,24,25)/b17-7+", "smiles": "COc1ccc(\\C=N\\NC(=O)C2=CC(=O)NC3=C2C(=O)NC(=O)N3)cc1"}, {"compound_id": 3250722, "pref_name": "ACETIC ACID, (4-METHOXYPHENOXY)-", "inchikey": "BHFSBJHPPFJCOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)", "smiles": "COc1ccc(OCC(=O)O)cc1"}, {"compound_id": 3251067, "pref_name": "AMINES, TALLOW, 4+1 EO (R=H)", "inchikey": "KNROGXGOXMXVII-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23NO5/c12-3-1-11-2-5-14-7-9-16-10-8-15-6-4-13/h11-13H,1-10H2", "smiles": "OCCNCCOCCOCCOCCO"}, {"compound_id": 3208465, "pref_name": "2-BROMO-1-CHLORO-2-METHYLPROPANE", "inchikey": "YEZMNTBSGDUYBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8BrCl/c1-4(2,5)3-6/h3H2,1-2H3", "smiles": "CC(C)(Br)CCl"}, {"compound_id": 3198466, "pref_name": "3-[ETHYL[4-[(2,4,6-TRIBROMOPHENYL)AZO]PHENYL]AMINO]PROPIONONITRILE", "inchikey": "WYMYABONIVDQQB-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15Br3N4/c1-2-24(9-3-8-21)14-6-4-13(5-7-14)22-23-17-15(19)10-12(18)11-16(17)20/h4-7,10-11H,2-3,9H2,1H3", "smiles": "N#CCCN(C1=CC=C(N=NC=2C(Br)=CC(Br)=CC2Br)C=C1)CC"}, {"compound_id": 3196289, "pref_name": "1,2,3,4-TETRAHYDROISOQUINOLINE", "inchikey": "UWYZHKAOTLEWKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2", "smiles": "C1Cc2ccccc2CN1"}, {"compound_id": 3231305, "pref_name": "SODIUM 3-[[4-(BENZOYLETHYLAMINO)-2-METHYLPHENYL]AZO]-4-HYDROXYNAPHTHALENE-1-SULPHONATE", "inchikey": "WQTYENAMNCPEFL-UHFFFAOYSA-M", "inchi": "InChI=1/C26H23N3O5S.Na/c1-3-29(26(31)18-9-5-4-6-10-18)19-13-14-22(17(2)15-19)27-28-23-16-24(35(32,33)34)20-11-7-8-12-21(20)25(23)30;/h4-16,30H,3H2,1-2H3,(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].O=C(C=1C=CC=CC1)N(C2=CC=C(N=NC=3C=C(C=4C=CC=CC4C3O)S(=O)(=O)[O-])C(=C2)C)CC"}, {"compound_id": 3256511, "pref_name": "BIS[(DIMETHYLAMINO)METHYL]PHENOL", "inchikey": "HCKPQGBXPQNMKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O/c1-13(2)8-10-6-5-7-12(15)11(10)9-14(3)4/h5-7,15H,8-9H2,1-4H3", "smiles": "CN(C)Cc1cccc(O)c1CN(C)C"}, {"compound_id": 3209029, "pref_name": "[D-ASP3]MC-(H2)YR", "inchikey": "CJOJWAGHCMFLCT-PYVADERCSA-N", "inchi": "InChI=1S/C51H72N10O13/c1-28(24-29(2)41(74-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(65)58-38(49(70)71)21-22-43(64)61(6)32(5)46(67)55-31(4)45(66)59-39(25-34-16-18-35(62)19-17-34)48(69)60-40(50(72)73)27-42(63)56-37(47(68)57-36)14-11-23-54-51(52)53/h8-10,12-13,15-18,20,24,29-31,35-41,62H,5,11,14,19,21-23,25-27H2,1-4,6-7H3,(H,55,67)(H,56,63)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+/t29-,30-,31+,35-,36-,37-,38+,39-,40+,41-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CC3=CC[C@@H](O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3207944, "pref_name": "TP_9967", "inchikey": "FLZMTGVACFUWFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3ClF4O2/c8-3-1-2(7(10,11)12)5(13)6(14)4(3)9/h1,13-14H", "smiles": "Oc1c(O)c(cc(Cl)c1F)C(F)(F)F"}, {"compound_id": 3447142, "pref_name": "RS-TRANS-5-CHLORO-2-((4-CHLORO-N-ISOBUTYLPENT-2-ENAMIDO)METHYL)PHENYL METHANESULFONATE", "inchikey": "NJIWLJGPQPNIQD-VMPITWQZSA-N", "inchi": "InChI=1S/C17H23Cl2NO4S/c1-12(2)10-20(17(21)8-5-13(3)18)11-14-6-7-15(19)9-16(14)24-25(4,22)23/h5-9,12-13H,10-11H2,1-4H3/b8-5+", "smiles": "CC(C)CN(Cc1ccc(Cl)cc1OS(=O)(=O)C)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3453343, "pref_name": "2-CHLORO-N-(2-METHYL-4-NITROPHENYL)-5-(TRIFLUOROMETHYL)BENZENESULFONAMIDE", "inchikey": "PMNCTKQFSFNNJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClF3N2O4S/c1-8-6-10(20(21)22)3-5-12(8)19-25(23,24)13-7-9(14(16,17)18)2-4-11(13)15/h2-7,19H,1H3", "smiles": "Cc1cc(ccc1NS(=O)(=O)c2cc(ccc2Cl)C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 3198159, "pref_name": "1-BROMOHEPTADECANE", "inchikey": "HHSDZLLPIXMEIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H35Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCBr"}, {"compound_id": 3227376, "pref_name": "1H-BENZIMIDAZOLE, 2,2'-(2,5-FURANDIYL)BIS[1-METHYL-", "inchikey": "DCQMTQROWWTYEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O/c1-23-15-9-5-3-7-13(15)21-19(23)17-11-12-18(25-17)20-22-14-8-4-6-10-16(14)24(20)2/h3-12H,1-2H3", "smiles": "Cn1c2c(cccc2)nc1c1ccc(o1)c1nc2c(cccc2)n1C"}, {"compound_id": 3244228, "pref_name": "DOMOIC ACID C5'-DIASTEREOMER", "inchikey": "VZFRNCSOCOPNDB-UQJDIMSYSA-N", "inchi": "InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10-,11+,13-/m0/s1", "smiles": "CC(=CC=C[C@H](C)C(=O)O)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O"}, {"compound_id": 3215382, "pref_name": "2'-DEOXY-N-(2-METHYL-1-OXOPROPYL)-5'-O-(9-PHENYL-9H-XANTHEN-9-YL)GUANOSINE", "inchikey": "XOGFMGILOQRERI-HUROMRQRSA-N", "inchi": "InChI=1S/C33H31N5O6/c1-19(2)30(40)36-32-35-29-28(31(41)37-32)34-18-38(29)27-16-23(39)26(44-27)17-42-33(20-10-4-3-5-11-20)21-12-6-8-14-24(21)43-25-15-9-7-13-22(25)33/h3-15,18-19,23,26-27,39H,16-17H2,1-2H3,(H2,35,36,37,40,41)/t23-,26+,27+/m0/s1", "smiles": "CC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COC3(c4ccccc4)c4ccccc4Oc4ccccc34)O2)c(=O)[nH]1"}, {"compound_id": 3435728, "pref_name": "N-[4-(4-CHLOROPHENYL)-THIAZOL-2-YL]-N'-(4-METHYOXPHENYL)-[1,3,4]THIADIAZOLE-2,5-DIAMINE", "inchikey": "AUKNKGGXVAOHAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN5OS2/c1-25-14-8-6-13(7-9-14)20-17-23-24-18(27-17)22-16-21-15(10-26-16)11-2-4-12(19)5-3-11/h2-10H,1H3,(H,20,23)(H,21,22,24)", "smiles": "COc1ccc(Nc2nnc(Nc3nc(cs3)c4ccc(Cl)cc4)s2)cc1"}, {"compound_id": 3200954, "pref_name": "BENZOIC ACID, 5-CHLORO-2,4-DIHYDROXY-", "inchikey": "SAZOOWOGQNYJLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO4/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2,9-10H,(H,11,12)", "smiles": "OC(=O)c1cc(Cl)c(O)cc1O"}, {"compound_id": 3444795, "pref_name": "2-PHENYL-2,6,7,8,9,10-HEXAHYDRO-3H-PYRIMIDO[1,2-A]AZEPIN-4-ONE", "inchikey": "OZZJOAHSJVVIKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O/c18-15-11-13(12-7-3-1-4-8-12)16-14-9-5-2-6-10-17(14)15/h1,3-4,7-8,13H,2,5-6,9-11H2", "smiles": "O=C1CC(N=C2CCCCCN12)c3ccccc3"}, {"compound_id": 3261986, "pref_name": "ETHYL 4-(HYDROXYIMINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "IJZQTCJAGLIWQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N2O3/c1-2-13-8(11)10-5-3-7(9-12)4-6-10/h12H,2-6H2,1H3", "smiles": "CCOC(=O)N1CCC(=NO)CC1"}, {"compound_id": 3251229, "pref_name": "1-METHYL-2-OXOPROPYL PHENYLACETATE", "inchikey": "GIIKAFRAYAIAAR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O3/c1-9(13)10(2)15-12(14)8-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3", "smiles": "O=C(OC(C(=O)C)C)CC=1C=CC=CC1"}, {"compound_id": 3197341, "pref_name": "1,4-BENZENEDIMETHANOL", "inchikey": "BWVAOONFBYYRHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2", "smiles": "OCc1ccc(CO)cc1"}, {"compound_id": 3258796, "pref_name": "TERREIN", "inchikey": "MHOOPNKRBMHHEC-NSCUHMNNSA-N", "inchi": "InChI=1S/C8H10O3/c1-2-3-5-4-6(9)8(11)7(5)10/h2-4,7-8,10-11H,1H3/b3-2+", "smiles": "CC=CC1=CC(=O)C(O)C1O"}, {"compound_id": 3259933, "pref_name": "BENCISTEINE", "inchikey": "FXPSJTKESYQXLX-HQVZTVAUSA-N", "inchi": "InChI=1S/C15H19NO4S/c1-10(14(18)12-6-4-3-5-7-12)8-21-9-13(15(19)20)16-11(2)17/h3-7,10,13H,8-9H2,1-2H3,(H,16,17)(H,19,20)/t10?,13-/m0/s1", "smiles": "CC(CSC[C@H](NC(C)=O)C(O)=O)C(=O)c1ccccc1"}, {"compound_id": 3207297, "pref_name": "1-HEXYLOXY-1-ISOPENTYLOXYETHANE", "inchikey": "PUXHYFFHRDAFHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O2/c1-5-6-7-8-10-14-13(4)15-11-9-12(2)3/h12-13H,5-11H2,1-4H3", "smiles": "CCCCCCOC(C)OCCC(C)C"}, {"compound_id": 3438713, "pref_name": "N-[(E)-2-(2-CHLOROPHENYL)-1-(6-METHYL-1H-BENZIMIDAZOL-2-YL)VINYL]BENZAMIDE", "inchikey": "VDYCKWAJCBYZRW-KGENOOAVSA-N", "inchi": "InChI=1S/C23H18ClN3O/c1-15-11-12-19-20(13-15)26-22(25-19)21(14-17-9-5-6-10-18(17)24)27-23(28)16-7-3-2-4-8-16/h2-14H,1H3,(H,25,26)(H,27,28)/b21-14+", "smiles": "Cc1ccc2nc([nH]c2c1)\\C(=C/c3ccccc3Cl)\\NC(=O)c4ccccc4"}, {"compound_id": 3204679, "pref_name": "2-BROMO-4-NITROANISOLE", "inchikey": "JMUDXQVNBZCQRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3", "smiles": "COc1c(Br)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3231883, "pref_name": "MOPIDRALAZINE", "inchikey": "JBVCSNJKVNKDHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N5O/c1-11-3-4-12(2)19(11)17-13-5-6-14(16-15-13)18-7-9-20-10-8-18/h3-6H,7-10H2,1-2H3,(H,15,17)", "smiles": "[H+].[Cl-].Cc1ccc(C)n1Nc2ccc(nn2)N3CCOCC3"}, {"compound_id": 3255934, "pref_name": "DIMETHYL (2S)-2-HYDROXYSUCCINATE", "inchikey": "YSEKNCXYRGKTBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3", "smiles": "COC(=O)CC(O)C(=O)OC"}, {"compound_id": 3438295, "pref_name": "7-CHLORO-3-(2-HYDROXYBENZYLIDENEAMINO)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "HLVCUPKFNOHOFD-YDZHTSKRSA-N", "inchi": "InChI=1S/C21H14ClN3O2/c22-16-10-11-17-18(12-16)24-20(14-6-2-1-3-7-14)25(21(17)27)23-13-15-8-4-5-9-19(15)26/h1-13,26H/b23-13+", "smiles": "Oc1ccccc1\\C=N\\N2C(=O)c3ccc(Cl)cc3N=C2c4ccccc4"}, {"compound_id": 3257372, "pref_name": "2-METHOXY-4-METHYLPHENOL", "inchikey": "PETRWTHZSKVLRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3", "smiles": "COc1cc(C)ccc1O"}, {"compound_id": 2123834, "pref_name": "ENTRECTINIB", "inchikey": "HAYYBYPASCDWEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)", "smiles": "CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1"}, {"compound_id": 3431079, "pref_name": "(S)-4-(6-(1-METHOXYPROPAN-2-YLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE", "inchikey": "QFRGWKAILYTQFP-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H17N5O/c1-12(11-23-2)20-16-7-8-17-19-10-15(22(17)21-16)14-5-3-13(9-18)4-6-14/h3-8,10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1", "smiles": "COC[C@H](C)Nc1ccc2ncc(c3ccc(cc3)C#N)n2n1"}, {"compound_id": 3226480, "pref_name": "N,N'-[METHYL(VINYL)SILANEDIYL]BIS(N-ETHYLACETAMIDE)", "inchikey": "VMNLXFJTVKFDIM-UHFFFAOYSA-N", "smiles": "CCN(C(C)=O)[Si](C)(C=C)N(CC)C(C)=O"}, {"compound_id": 3458796, "pref_name": "3-(4-(TRIFLUOROMETHYL)BENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "AWUDTCZUYTXKIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19F3N4O2S2/c1-14(2)18-12-32-20(26-18)19-27-28-21(29(19)17-6-4-3-5-7-17)33(30,31)13-15-8-10-16(11-9-15)22(23,24)25/h3-12,14H,13H2,1-2H3", "smiles": "CC(C)c1csc(n1)c2nnc(n2c3ccccc3)S(=O)(=O)Cc4ccc(cc4)C(F)(F)F"}, {"compound_id": 3261982, "pref_name": "PIPERIACETILDENAFIL", "inchikey": "SOYQUYOYQKGWNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N5O3/c1-4-9-18-21-22(28(3)27-18)24(31)26-23(25-21)17-14-16(10-11-20(17)32-5-2)19(30)15-29-12-7-6-8-13-29/h10-11,14H,4-9,12-13,15H2,1-3H3,(H,25,26,31)", "smiles": "CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)C(=O)CN1CCCCC1"}, {"compound_id": 3228946, "pref_name": "[1,1'-BIPHENYL]-3,4-DIOL", "inchikey": "QDNPCYCBQFHNJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,13-14H", "smiles": "Oc1ccc(cc1O)c1ccccc1"}, {"compound_id": 3428595, "pref_name": "4,4'-(3,3,4,4,4-PENTAFLUOROBUTANE-1,2-DIYL)DIPHENOL ", "inchikey": "GIUJCBHHSDJLCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F5O2/c17-15(18,16(19,20)21)14(11-3-7-13(23)8-4-11)9-10-1-5-12(22)6-2-10/h1-8,14,22-23H,9H2", "smiles": "Oc1ccc(CC(c2ccc(O)cc2)C(F)(F)C(F)(F)F)cc1"}, {"compound_id": 3444412, "pref_name": "2-(2-AMINO-9-(PHENYLSULFONYL)-9H-PURIN-6-YLAMINO)-N-(5-NITROBENZO[D]THIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "AKOMUOUDDJXIHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N10O5S3/c22-19-27-17(16-18(28-19)30(10-24-16)39(35,36)12-4-2-1-3-5-12)23-9-15(32)26-20(37)29-21-25-13-8-11(31(33)34)6-7-14(13)38-21/h1-8,10H,9H2,(H3,22,23,27,28)(H2,25,26,29,32,37)", "smiles": "Nc1nc(NCC(=O)NC(=S)Nc2nc3cc(ccc3s2)[N+](=O)[O-])c4ncn(c4n1)S(=O)(=O)c5ccccc5"}, {"compound_id": 3230584, "pref_name": "C13-AE7S", "inchikey": "YGKSAWGEOSNFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H56O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-31-14-15-32-16-17-33-18-19-34-20-21-35-22-23-36-24-25-37-26-27-38-39(28,29)30/h2-27H2,1H3,(H,28,29,30)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3453001, "pref_name": "2-BROMO-N'-[(1Z)-(2,4-DIMETHOXYPHENYL)METHYLENE]-5-METHOXYBENZOHYDRAZIDE", "inchikey": "DDZJJBXHIMHWOC-GRSHGNNSSA-N", "inchi": "InChI=1S/C17H17BrN2O4/c1-22-12-6-7-15(18)14(8-12)17(21)20-19-10-11-4-5-13(23-2)9-16(11)24-3/h4-10H,1-3H3,(H,20,21)/b19-10-", "smiles": "COc1ccc(\\C=N/NC(=O)c2cc(OC)ccc2Br)c(OC)c1"}, {"compound_id": 3212973, "pref_name": "2(3H)-BENZOXAZOLONE, 6-NITRO-", "inchikey": "JGYJZHYTADCWIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O4/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)", "smiles": "[O-][N+](=O)c1cc2c([nH]c(=O)o2)cc1"}, {"compound_id": 3194788, "pref_name": "BENZONITRILE, 4-IODO-", "inchikey": "XOKDXPVXJWTSRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4IN/c8-7-3-1-6(5-9)2-4-7/h1-4H", "smiles": "Ic1ccc(cc1)C#N"}, {"compound_id": 3427015, "pref_name": "PHENANTHROLINE", "inchikey": "DGEZNRSVGBDHLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H", "smiles": "c1cnc2c(c1)ccc3cccnc23"}, {"compound_id": 3201857, "pref_name": "4-(4-PROPYLCYCLOHEXYL)PHENYL 4'-PROPYL[1,1'-BI(CYCLOHEXANE)]-4-CARBOXYLATE", "inchikey": "OJUPRLOTNSQRBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H48O2/c1-3-5-23-7-11-25(12-8-23)27-15-17-29(18-16-27)31(32)33-30-21-19-28(20-22-30)26-13-9-24(6-4-2)10-14-26/h19-27,29H,3-18H2,1-2H3/t23-,24-,25+,26-,27-,29+", "smiles": "CCCC1CCC(CC1)C1CCC(CC1)C(=O)OC1=CC=C(C=C1)C1CCC(CCC)CC1"}, {"compound_id": 3238934, "pref_name": "2-(4-(DIETHYLAMINOPROPYLCARBAMOYL)PHENYLAZO)-3-OXO-N-(2,3-DIHYDRO-2-OXOBENZIMIDAZOL-5-YL)BUTYRAMIDE", "inchikey": "CLMHFPYRSACVJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N7O4/c1-4-32(5-2)14-6-13-26-23(34)17-7-9-18(10-8-17)30-31-22(16(3)33)24(35)27-19-11-12-20-21(15-19)29-25(36)28-20/h7-12,15,22H,4-6,13-14H2,1-3H3,(H,26,34)(H,27,35)(H2,28,29,36)", "smiles": "CCN(CC)CCCNC(=O)c1ccc(cc1)N=NC(C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1"}, {"compound_id": 3225966, "pref_name": "4-BROMO-2,6-XYLIDINE", "inchikey": "QGLAYJCJLHNIGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10BrN/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,10H2,1-2H3", "smiles": "Cc1cc(Br)cc(C)c1N"}, {"compound_id": 3222215, "pref_name": "HYDROGEN 3-(2-CARBOXYLATOETHYL)-2-[2-[[3-(2-CARBOXYLATOETHYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]BENZOTHIAZOLIUM", "inchikey": "KDSIASSODAWJDE-UHFFFAOYSA-N", "inchi": "InChI=1/C25H24N2O4S2.H2/c1-2-17(15-22-26(13-11-24(28)29)18-7-3-5-9-20(18)32-22)16-23-27(14-12-25(30)31)19-8-4-6-10-21(19)33-23;/h3-10,15-16H,2,11-14H2,1H3,(H-,28,29,30,31);1H/q;+1/p-1", "smiles": "[H+].O=C([O-])CCN1C(SC=2C=CC=CC21)=CC(=CC=3SC=4C=CC=CC4[N+]3CCC(=O)[O-])CC"}, {"compound_id": 3248714, "pref_name": "(3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONATO-N1)(OLEATO-O)MAGNESIUM", "inchikey": "CMAIXUNGPMYEQR-UHFFFAOYSA-L", "inchi": "InChI=1/C18H34O2.C7H8N4O2.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3H,1-2H3,(H,9,12,13);/q;;+2/p-2/rC25H40MgN4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(31)34-26-30-24(32)22-23(27-20-28(22)2)29(3)25(30)33/h11-12,20H,4-10,13-19H2,1-3H3", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)O[Mg]N1C(=O)N(C)c2ncn(C)c2C1=O"}, {"compound_id": 3240609, "pref_name": "1-HYDROXY-2,2,6,6-TETRAMETHYL-4-OXOPIPERIDINE", "inchikey": "KMEUSKGEUADGET-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3", "smiles": "CC1(C)CC(=O)CC(C)(C)N1O"}, {"compound_id": 3198462, "pref_name": "LUMICOLCHICINE", "inchikey": "VKPVZFOUXUQJMW-JCGVRSQUSA-N", "inchi": "InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m0/s1", "smiles": "O=C(NC1C2=C(C=3C(OC)=C(OC)C(OC)=CC3CC1)C4C=C(OC)C(=O)C24)C"}, {"compound_id": 3198659, "pref_name": "2-CHLORO-A-(DICHLOROMETHYL)BENZYL ALCOHOL", "inchikey": "AYYZONLKSDKVIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7Cl3O/c9-6-4-2-1-3-5(6)7(12)8(10)11/h1-4,7-8,12H", "smiles": "ClC=1C=CC=CC1C(O)C(Cl)Cl"}, {"compound_id": 3438920, "pref_name": "(Z)-3-(NAPHTHALENE-5YL)-2-PHENYL-PROP-2-ENOIC ACID", "inchikey": "BYQSIBFCDPQVFA-AQTBWJFISA-N", "inchi": "InChI=1S/C19H14O2/c20-19(21)18(15-7-2-1-3-8-15)13-16-11-6-10-14-9-4-5-12-17(14)16/h1-13H,(H,20,21)/b18-13-", "smiles": "OC(=O)\\C(=C/c1cccc2ccccc12)\\c3ccccc3"}, {"compound_id": 3433812, "pref_name": "5-AMINO-3-(METHYLTHIO)-1-PHENYL-6-(M-TOLYLAMINO)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "MSXBONHEQLREFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N6OS/c1-12-7-6-8-13(11-12)21-19-22-16-15(18(26)24(19)20)17(27-2)23-25(16)14-9-4-3-5-10-14/h3-11H,20H2,1-2H3,(H,21,22)", "smiles": "CSc1nn(c2ccccc2)c3N=C(Nc4cccc(C)c4)N(N)C(=O)c13"}, {"compound_id": 3223433, "pref_name": "OCTYL 2-FUROATE", "inchikey": "WVTHGLPXSATJHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3", "smiles": "CCCCCCCCOC(=O)c1ccco1"}, {"compound_id": 2125101, "pref_name": "PYRIMETHAMINE", "inchikey": "WKSAUQYGYAYLPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)", "smiles": "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1"}, {"compound_id": 3458229, "pref_name": "N-(3,4-DIHYDROXYPHENETHYL)-3-(4-HYDROXYPHENYL)ACRYLAMIDE", "inchikey": "KZUJJPCTENPKOE-XBXARRHUSA-N", "inchi": "InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)4-8-17(22)18-10-9-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+", "smiles": "Oc1ccc(\\C=C\\C(=O)NCCc2ccc(O)c(O)c2)cc1"}, {"compound_id": 3238887, "pref_name": "2,4-TRANS-DIPHENYLTETRAMETHYLCYCLOTRISILOXANE - 2,4-TRANS-[(PHMESIO)2(ME2SIO)]", "inchikey": "AVFZNEFGPNKYDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O3Si3/c1-20(2)17-21(3,15-11-7-5-8-12-15)19-22(4,18-20)16-13-9-6-10-14-16/h5-14H,1-4H3", "smiles": "C[Si]1(C)O[Si](C)(O[Si](C)(O1)c1ccccc1)c1ccccc1;C[Si]1(C)O[Si](C)(O[Si](C)(O1)c2ccccc2)c3ccccc3"}, {"compound_id": 3233618, "pref_name": "SODIUM 6-AMINO-5-[[4-(BENZOYLAMINO)PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "MSBPUELGAIOXEQ-UHFFFAOYSA-M", "inchi": "InChI=1/C23H18N4O5S.Na/c24-19-11-6-15-12-18(33(30,31)32)13-20(28)21(15)22(19)27-26-17-9-7-16(8-10-17)25-23(29)14-4-2-1-3-5-14;/h1-13,28H,24H2,(H,25,29)(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=C(N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)[O-])C=C1)C=4C=CC=CC4"}, {"compound_id": 3252171, "pref_name": "O-METHYLCINNAMIC ACID", "inchikey": "RSWBWHPZXKLUEX-VOTSOKGWSA-N", "inchi": "InChI=1/C10H10O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-7H,1H3,(H,11,12)", "smiles": "O=C(O)C=CC=1C=CC=CC1C"}, {"compound_id": 3194908, "pref_name": "SODIUM 1,4-BIS(2-METHYLPENTYL) SULPHONATOSUCCINATE", "inchikey": "QTGATPJBZFHQSF-UHFFFAOYSA-M", "inchi": "InChI=1/C16H30O7S.Na/c1-5-7-12(3)10-22-15(17)9-14(24(19,20)21)16(18)23-11-13(4)8-6-2;/h12-14H,5-11H2,1-4H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].O=C(OCC(C)CCC)CC(C(=O)OCC(C)CCC)S(=O)(=O)[O-]"}, {"compound_id": 3219812, "pref_name": "PHENOL, 4,4'-[1,4-PHENYLENEBIS(AZO)]BIS[3-METHYL-", "inchikey": "ZSSHNGKTCZEMRU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N4O2/c1-13-11-17(25)7-9-19(13)23-21-15-3-5-16(6-4-15)22-24-20-10-8-18(26)12-14(20)2/h3-12,25-26H,1-2H3", "smiles": "OC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(O)C=C3C)C=C2)C(=C1)C"}, {"compound_id": 3448155, "pref_name": "CIS/TRANS-ETHYL 5-((DIMETHYLAMINO)METHYL)-1,3-DITHIANE-2-CARBOXYLATE", "inchikey": "ZZDFVVPZJQNSQY-LUYSIGKXSA-N", "inchi": "InChI=1S/C10H19NO2S2/c1-4-13-9(12)10-14-6-8(7-15-10)5-11(2)3/h8,10H,4-7H2,1-3H3/t8-,10?", "smiles": "CCOC(=O)C1SCC(CN(C)C)CS1"}, {"compound_id": 3221798, "pref_name": "CHLOROHEPTANONE", "inchikey": "SNVVZCPNLVAKLC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13ClO/c1-2-3-4-5-7(9)6-8/h2-6H2,1H3", "smiles": "O=C(CCl)CCCCC"}, {"compound_id": 3242625, "pref_name": "[(1S,12S,14R)-14-HYDROXY-4-METHYL-11-OXA-4-AZATETRACYCLO[8.6.1.01,12.06,17]HEPTADECA-6(17),7,9,15-TETRAEN-9-YL] HYDROGEN SULFATE", "inchikey": "AVISFYJLJIUZGB-RBOXIYTFSA-N", "inchi": "InChI=1S/C16H19NO6S/c1-17-7-6-16-5-4-11(18)8-13(16)22-15-12(23-24(19,20)21)3-2-10(9-17)14(15)16/h2-5,11,13,18H,6-9H2,1H3,(H,19,20,21)/t11-,13-,16-/m0/s1", "smiles": "CN1CC[C@@]23C=C[C@@H](C[C@@H]2Oc2c(ccc(C1)c32)OS(=O)(=O)O)O"}, {"compound_id": 3206426, "pref_name": "1H,4H-OCTAFLUOROBUTANE", "inchikey": "LKLFXAVIFCLZQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2F8/c5-1(6)3(9,10)4(11,12)2(7)8/h1-2H", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3239767, "pref_name": "3,5-DIMETHOXYBENZALDEHYDE", "inchikey": "VFZRZRDOXPRTSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-6H,1-2H3", "smiles": "COc1cc(C=O)cc(OC)c1"}, {"compound_id": 3193012, "pref_name": "TRIACONTANOIC ACID", "inchikey": "VHOCUJPBKOZGJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O"}, {"compound_id": 3259110, "pref_name": "POLY(PHENOL-CO-STYRENE)", "inchikey": "UZRCGISJYYLJMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8.C6H6O/c1-2-8-6-4-3-5-7-8;7-6-4-2-1-3-5-6/h2-7H,1H2;1-5,7H", "smiles": "OC1=CC=CC=C1.C=CC1=CC=CC=C1"}, {"compound_id": 3232254, "pref_name": "OCTADECANOIC ACID, 1,4-BUTANEDIYL ESTER", "inchikey": "SCSIKTWVGSGLCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39(41)43-37-33-34-38-44-40(42)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3220606, "pref_name": "1,3,5-TRIAZIN-2(1H)-ONE, 5-BUTYLTETRAHYDRO-1,3-BIS(HYDROXYMETHYL)-", "inchikey": "DIXQPRZAXALJGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19N3O3/c1-2-3-4-10-5-11(7-13)9(15)12(6-10)8-14/h13-14H,2-8H2,1H3", "smiles": "CCCCN1CN(CO)C(=O)N(CO)C1"}, {"compound_id": 3221944, "pref_name": "3-MORPHOLINO-2-VERATRYLACRYLONITRILE", "inchikey": "RENFBGHOGQAHSK-WYMLVPIESA-N", "inchi": "InChI=1/C16H20N2O3/c1-19-15-4-3-13(10-16(15)20-2)9-14(11-17)12-18-5-7-21-8-6-18/h3-4,10,12H,5-9H2,1-2H3", "smiles": "N#CC(=CN1CCOCC1)CC2=CC=C(OC)C(OC)=C2"}, {"compound_id": 3214702, "pref_name": "TRICLOPYR", "inchikey": "REEQLXCGVXDJSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)", "smiles": "ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1"}, {"compound_id": 3261200, "pref_name": "PANACAINE HYDROCHLORIDE", "inchikey": "HWDXMCUKRADNLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO2.ClH/c1-2-6-20(7-3-1)23-17-19-10-8-18(9-11-19)5-4-12-21-13-15-22-16-14-21;/h1-3,6-11H,4-5,12-17H2;1H", "smiles": "Cl.C(CN1CCOCC1)CC1=CC=C(COC2=CC=CC=C2)C=C1"}, {"compound_id": 3236395, "pref_name": "(\u00b1)-ACETYL(4-METHOXYPHENYL)ACETONITRILE", "inchikey": "POVVYVUMRYBWIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-9(13)11(7-8-12)5-3-10(14-2)4-6-11/h3-5H,6-7H2,1-2H3", "smiles": "COC1=CCC(CC#N)(C=C1)C(C)=O"}, {"compound_id": 3238467, "pref_name": "N-((2-(2-OXOIMIDAZOLIDIN-1-YL)ETHOXY)METHYL)ACRYLAMIDE", "inchikey": "XQRRIDDPQBRVFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3O3/c1-2-8(13)11-7-15-6-5-12-4-3-10-9(12)14/h2H,1,3-7H2,(H,10,14)(H,11,13)", "smiles": "C=CC(=O)NCOCCN1CCNC1=O"}, {"compound_id": 3229341, "pref_name": "4-CHLOROPHENYLARSONIC ACID", "inchikey": "OAKWMQGNBGGJGT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6AsClO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,(H2,9,10,11)", "smiles": "O[As](=O)(O)c1ccc(Cl)cc1"}, {"compound_id": 3203934, "pref_name": "FORMEBOLONE", "inchikey": "AMVODTGMYSRMNP-GNIMZFFESA-N", "inchi": "InChI=1/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3", "smiles": "O=CC1=CC2(C(=CC1=O)CCC3C4CCC(O)(C)C4(C)CC(O)C32)C"}, {"compound_id": 3224018, "pref_name": "CHROMIUM TRIACETATE", "inchikey": "WYYQVWLEPYFFLP-UHFFFAOYSA-K", "inchi": "InChI=1/3C2H4O2.Cr/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3", "smiles": "[Cr+3].O=C([O-])C.[O-]C(C)=O.[O-]C(C)=O"}, {"compound_id": 3437455, "pref_name": "N'-[1-(4-BROMOPHENYL)-4-FORMYL-3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]-N,N-DIMETHYL-METHANIMIDAMIDE", "inchikey": "UISYNVXMOVPCPN-WSDLNYQXSA-N", "inchi": "InChI=1S/C19H16BrClN4O/c1-24(2)12-22-19-17(11-26)18(13-3-7-15(21)8-4-13)23-25(19)16-9-5-14(20)6-10-16/h3-12H,1-2H3/b22-12+", "smiles": "CN(C)\\C=N\\c1c(C=O)c(nn1c2ccc(Br)cc2)c3ccc(Cl)cc3"}, {"compound_id": 3255743, "pref_name": "3-AMINOBENZONITRILE", "inchikey": "NJXPYZHXZZCTNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2", "smiles": "NC1=CC=CC(=C1)C#N"}, {"compound_id": 3234138, "pref_name": "BIS(2-METHYLOCTYL) PHTHALATE", "inchikey": "GXRDMEGSBKPONF-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-5-7-9-11-15-21(3)19-29-25(27)23-17-13-14-18-24(23)26(28)30-20-22(4)16-12-10-8-6-2/h13-14,17-18,21-22H,5-12,15-16,19-20H2,1-4H3", "smiles": "O=C(OCC(C)CCCCCC)C=1C=CC=CC1C(=O)OCC(C)CCCCCC"}, {"compound_id": 3219806, "pref_name": "GUAIAZULENE", "inchikey": "FWKQNCXZGNBPFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3", "smiles": "CC(C)c1ccc(C)c2ccc(C)c2c1"}, {"compound_id": 3236248, "pref_name": "DODECANOIC ACID, 3-METHYLBUTYL ESTER", "inchikey": "FVKRIDSRWFEQME-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)OCCC(C)C"}, {"compound_id": 3202824, "pref_name": "BENZENAMINE, 4-METHYL-N-(4-METHYLPHENYL)-N-PHENYL-", "inchikey": "YWKKLBATUCJUHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20/h3-15H,1-2H3", "smiles": "Cc1ccc(cc1)N(c1ccccc1)c1ccc(C)cc1"}, {"compound_id": 3251346, "pref_name": "2,3-BIS(2,4-DIMETHYLPHENOXY)PROPAN-1-OL", "inchikey": "LNIPKNVYCLDKBU-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24O3/c1-13-5-7-18(15(3)9-13)21-12-17(11-20)22-19-8-6-14(2)10-16(19)4/h5-10,17,20H,11-12H2,1-4H3", "smiles": "OCC(OC1=CC=C(C=C1C)C)COC2=CC=C(C=C2C)C"}, {"compound_id": 3231048, "pref_name": "5-AMINO-3-METHYLISOXAZOLE", "inchikey": "FNXYWHTZDAVRTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2O/c1-3-2-4(5)7-6-3/h2H,5H2,1H3", "smiles": "Cc1noc(N)c1"}, {"compound_id": 3217979, "pref_name": "1-PHENYLETHYL FORMATE", "inchikey": "RUDZCBJWUDOPTP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O2/c1-8(11-7-10)9-5-3-2-4-6-9/h2-8H,1H3", "smiles": "O=COC(C=1C=CC=CC1)C"}, {"compound_id": 2321747, "pref_name": "INDORAMIN", "inchikey": "JXZZEXZZKAWDSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)", "smiles": "O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1"}, {"compound_id": 3244182, "pref_name": "7-METHYL-1,4-DIOXACYCLOHEPTADECANE-5,17-DIONE", "inchikey": "OQCIWLIZZWIBRK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O4/c1-14-9-7-5-3-2-4-6-8-10-15(17)19-11-12-20-16(18)13-14/h14H,2-13H2,1H3", "smiles": "O=C1OCCOC(=O)CC(C)CCCCCCCCC1"}, {"compound_id": 3433611, "pref_name": "(+)-(1S,5R)-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "WLYUMBPDHPMKHM-BQBZGAKWSA-N", "inchi": "InChI=1S/C8H12O2/c9-8-7-4-2-1-3-6(7)5-10-8/h6-7H,1-5H2/t6-,7-/m0/s1", "smiles": "O=C1OC[C@@H]2CCCC[C@H]12"}, {"compound_id": 3214934, "pref_name": "2-ISOBUTYL-3-METHOXYPYRAZINE", "inchikey": "UXFSPRAGHGMRSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3", "smiles": "COc1nccnc1CC(C)C"}, {"compound_id": 3224161, "pref_name": "S-(2,4-DICHLORO-6-HYDROXY-3-{2-[(1H-IMIDAZOLE-1-CARBONYL)(PROPYL)AMINO]ETHOXY}PHENYL)CYSTEINE", "inchikey": "IENWMYMSXABSSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22Cl2N4O5S/c1-2-4-23(18(28)24-5-3-22-10-24)6-7-29-15-11(19)8-13(25)16(14(15)20)30-9-12(21)17(26)27/h3,5,8,10,12,25H,2,4,6-7,9,21H2,1H3,(H,26,27)", "smiles": "CCCN(CCOC1=C(Cl)C=C(O)C(SCC(N)C(O)=O)=C1Cl)C(=O)N1C=CN=C1"}, {"compound_id": 3206815, "pref_name": "4-OXO-4-[[2-(2-OXOIMIDAZOLIDIN-1-YL)ETHYL]AMINO]ISOCROTONIC ACID", "inchikey": "FROXAXDNCMRIDL-UPHRSURJSA-N", "inchi": "InChI=1/C9H13N3O4/c13-7(1-2-8(14)15)10-3-5-12-6-4-11-9(12)16/h1-2H,3-6H2,(H,10,13)(H,11,16)(H,14,15)", "smiles": "O=C(O)C=CC(=O)NCCN1C(=O)NCC1"}, {"compound_id": 3199137, "pref_name": "ISOXANTHOPTERIN", "inchikey": "GLKCOBIIZKYKFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)", "smiles": "C1=NC2=C(NC1=O)NC(=NC2=O)N"}, {"compound_id": 3457429, "pref_name": "3-(5-(4-(ALLYLOXY)BENZYLIDENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)BENZOIC ACID", "inchikey": "YMMXLRZVUVLUMQ-BOPFTXTBSA-N", "inchi": "InChI=1S/C20H15NO4S2/c1-2-10-25-16-8-6-13(7-9-16)11-17-18(22)21(20(26)27-17)15-5-3-4-14(12-15)19(23)24/h2-9,11-12H,1,10H2,(H,23,24)/b17-11-", "smiles": "OC(=O)c1cccc(c1)N2C(=S)S\\C(=C/c3ccc(OCC=C)cc3)\\C2=O"}, {"compound_id": 3212966, "pref_name": "NAFOXADOL", "inchikey": "CQBDDBLIDNKCRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2/c1-2-4-12-7-13(6-5-11(12)3-1)15-10-16-8-14(18-15)9-17-15/h1-7,14,16H,8-10H2", "smiles": "C1NCC2(OCC1O2)c3ccc4ccccc4c3"}, {"compound_id": 3445858, "pref_name": "1-(4-METHOXYPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)THIOUREA", "inchikey": "MVJDWQKRXSWJQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3OS2/c1-23-14-9-7-13(8-10-14)20-18(24)22-19-21-17-15-5-3-2-4-12(15)6-11-16(17)25-19/h2-11H,1H3,(H2,20,21,22,24)", "smiles": "COc1ccc(NC(=S)Nc2nc3c(ccc4ccccc34)s2)cc1"}, {"compound_id": 3253305, "pref_name": "CHRYSIN", "inchikey": "RTIXKCRFFJGDFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H", "smiles": "Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1"}, {"compound_id": 3459226, "pref_name": "4-CHLORO-5-PHENYL-7-P-TOLYL-7,7A-DIHYDRO-4AH-PYRROLO[2,3-D]PYRIMIDINE", "inchikey": "XAJDCBMFALZVEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClN3/c1-13-7-9-15(10-8-13)23-11-16(14-5-3-2-4-6-14)17-18(20)21-12-22-19(17)23/h2-12,17,19H,1H3", "smiles": "Cc1ccc(cc1)N2C=C(C3C2N=CN=C3Cl)c4ccccc4"}, {"compound_id": 3447219, "pref_name": "(+/-)-1-BENZOYL-2-NITROIMINO-3-{(TETRAHYDRO-3-FURYL)METHYL}HEXAHYDROPYRIMIDINE", "inchikey": "HEOCSJUBLKOVPR-WUKNDPDISA-N", "inchi": "InChI=1S/C16H20N4O4/c21-15(14-5-2-1-3-6-14)19-9-4-8-18(16(19)17-20(22)23)11-13-7-10-24-12-13/h1-3,5-6,13H,4,7-12H2/b17-16+", "smiles": "[O-][N+](=O)\\N=C\\1/N(CC2CCOC2)CCCN1C(=O)c3ccccc3"}, {"compound_id": 3219028, "pref_name": "BROMOTEREPHTHALIC ACID", "inchikey": "QPBGNSFASPVGTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)", "smiles": "OC(=O)c1cc(Br)c(cc1)C(=O)O"}, {"compound_id": 3195405, "pref_name": "[3-AMINO-4-(METHYLAMINO)PHENYL] PHENYL KETONE", "inchikey": "SFVWUAIFCISEEK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N2O/c1-16-13-8-7-11(9-12(13)15)14(17)10-5-3-2-4-6-10/h2-9,16H,15H2,1H3", "smiles": "O=C(C=1C=CC=CC1)C2=CC=C(NC)C(N)=C2"}, {"compound_id": 2123464, "pref_name": "CIMETIDINE HYDROCHLORIDE", "inchikey": "QJHCNBWLPSXHBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N6S.ClH/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H", "smiles": "CN/C(=N\\CCSCc1nc[nH]c1C)NC#N.Cl"}, {"compound_id": 3236826, "pref_name": "SODIUM (5OR8)-[(4-HYDROXY-2-METHYLPHENYL)AZO]-(8OR5)-(PHENYLAZO)NAPHTHALENE-2-SULPHONATE", "inchikey": "ZMEZJSVGPXLJQM-WSSPFVIWSA-N", "inchi": "InChI=1S/C23H18N4O4S/c1-15-13-17(28)7-10-21(15)25-27-22-11-12-23(26-24-16-5-3-2-4-6-16)20-14-18(32(29,30)31)8-9-19(20)22/h2-14,21H,1H3,(H,29,30,31)/b26-24?,27-25+", "smiles": "[Na+].CC/1=CC(=O)C=CC1=N/Nc2ccc(N=Nc3ccccc3)c4cc(ccc24)[S]([O-])(=O)=O"}, {"compound_id": 3209542, "pref_name": "(4-AMINO-3-NITROPHENYL) CYCLOPROPYL KETONE", "inchikey": "CWGGORUVLAOGPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O3/c11-8-4-3-7(5-9(8)12(14)15)10(13)6-1-2-6/h3-6H,1-2,11H2", "smiles": "Nc1c(cc(cc1)C(=O)C1CC1)[N+](=O)[O-]"}, {"compound_id": 3257840, "pref_name": "CORRIN", "inchikey": "UHYRDDLPMDYHPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h10-11,18-19H,1-9H2", "smiles": "C1CC2=NC1C3CCC(=N3)C=C4CCC(=N4)/C=C5/CC/C(=C2)N5"}, {"compound_id": 3198204, "pref_name": 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"smiles": "C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)O)N"}, {"compound_id": 3207580, "pref_name": "AMMONIUM NITRITE", "inchikey": "CAMXVZOXBADHNJ-UHFFFAOYSA-N", "inchi": "InChI=1/HNO2.H3N/c2-1-3;/h(H,2,3);1H3", "smiles": "[NH4+].[O-]N=O"}, {"compound_id": 3433158, "pref_name": "AUROVERTIN F", "inchikey": "BSRDUXPTQGXEQN-XNXIQKSNSA-N", "inchi": "InChI=1S/C23H30O8/c1-13-15(29-18(25)12-17(13)28-5)10-8-6-7-9-11-16-19(26)22(3)21(27)23(4,30-16)20(31-22)14(2)24/h6-12,14,16,19-21,24,26-27H,1-5H3/b7-6+,10-8+,11-9+/t14-,16?,19?,20?,21?,22?,23?/m0/s1", "smiles": "COC1=CC(=O)OC(=C1C)\\C=C\\C=C\\C=C\\C2OC3(C)C(OC(C)(C2O)C3O)[C@H](C)O"}, {"compound_id": 3233987, "pref_name": "2-PROPENOIC ACID, 2-(2-HYDROXYETHOXY)ETHYL ESTER", "inchikey": "RWXMAAYKJDQVTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-2-7(9)11-6-5-10-4-3-8/h2,8H,1,3-6H2", "smiles": "OCCOCCOC(=O)C=C"}, {"compound_id": 3440224, "pref_name": "STAGONOLIDE I", "inchikey": "MKPZLFSGCUYQEY-UNPLIRBPSA-N", "inchi": "InChI=1S/C10H14O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b3-2-,5-4-/t7-,8-,9-/m1/s1", "smiles": "C[C@@H]1C[C@H](O)\\C=C/[C@@H](O)\\C=C/C(=O)O1"}, {"compound_id": 3220613, "pref_name": "BENZO(R,S,T)PENTAPHENE", "inchikey": "TUGYIJVAYAHHHM-UHFFFAOYSA-N", "inchi": "InChI=1/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H", "smiles": "C=1C=CC2=C(C1)C=C3C=CC4=CC=5C=CC=CC5C=6C=CC2=C3C46"}, {"compound_id": 2130501, "pref_name": "NORELGESTROMIN", "inchikey": "ISHXLNHNDMZNMC-VTKCIJPMSA-N", "inchi": "InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC"}, {"compound_id": 3459889, "pref_name": "6'-AMINO-5-BROMO-3'-METHYL-2-OXO-1'-PHENYL-1'H-SPIRO[INDOLINE-3,4'-PYRANO[2,3-C]PYRAZOLE]-5'-CARBONITRILE", "inchikey": "COSLWLUBCYMNKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14BrN5O2/c1-11-17-19(27(26-11)13-5-3-2-4-6-13)29-18(24)15(10-23)21(17)14-9-12(22)7-8-16(14)25-20(21)28/h2-9H,24H2,1H3,(H,25,28)", "smiles": "Cc1nn(c2OC(=C(C#N)C3(C(=O)Nc4ccc(Br)cc34)c12)N)c5ccccc5"}, {"compound_id": 3228956, "pref_name": "HEPTADECANE, 3-METHYLENE-", "inchikey": "LCFDRPQKZJDBHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)5-2/h3-17H2,1-2H3", "smiles": "CCCCCCCCCCCCCCC(=C)CC"}, {"compound_id": 2124816, "pref_name": "OLANZAPINE", "inchikey": "KVWDHTXUZHCGIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3", "smiles": "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1"}, {"compound_id": 3430535, "pref_name": "METHYL 2-HYDROXY-4-METHOXYBENZOATE", "inchikey": "ZICRWXFGZCVTBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2H3", "smiles": "COC(=O)c1ccc(OC)cc1O"}, {"compound_id": 3430925, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-METHOXY-7-METHYL-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "KEBVBTRIOHKRMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN4O3/c1-10-7-13(23-2)19-6-5-18(15(19)14(10)20(21)22)9-11-3-4-12(16)17-8-11/h3-4,8,10,13H,5-7,9H2,1-2H3", "smiles": "COC1CC(C)C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3196785, "pref_name": "1-(3,4-DICHLOROPHENYL)-3-(2-(DIMETHYLAMINO)PHENYL)UREA", "inchikey": "SYJFCLOLWNACOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15Cl2N3O/c1-20(2)14-6-4-3-5-13(14)19-15(21)18-10-7-8-11(16)12(17)9-10/h3-9H,1-2H3,(H2,18,19,21)", "smiles": "CN(C)c1c(NC(=O)Nc2cc(Cl)c(Cl)cc2)cccc1"}, {"compound_id": 3436096, "pref_name": "(R)-11-AMINO-3,3-DIMETHYL-12-P-TOLYL-2,3,4,7,8,9,10,12-OCTAHYDRO-1H-CHROMENO[2,3-B]QUINOLIN-1-ONE", "inchikey": "RQLQBIIHLRFEEX-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H28N2O2/c1-14-8-10-15(11-9-14)20-21-18(28)12-25(2,3)13-19(21)29-24-22(20)23(26)16-6-4-5-7-17(16)27-24/h8-11,20H,4-7,12-13H2,1-3H3,(H2,26,27)/t20-/m0/s1", "smiles": "Cc1ccc(cc1)[C@H]2C3=C(CC(C)(C)CC3=O)Oc4nc5CCCCc5c(N)c24"}, {"compound_id": 3228244, "pref_name": "(E)-3-DECENOL", "inchikey": "MTIJDFJGPCJFKE-BQYQJAHWSA-N", "inchi": "InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h7-8,11H,2-6,9-10H2,1H3", "smiles": "OCCC=CCCCCCC"}, {"compound_id": 3237565, "pref_name": "2,5-DICHLOROSTYRENE", "inchikey": "IZMZREOTRMMCCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2/c1-2-6-5-7(9)3-4-8(6)10/h2-5H,1H2", "smiles": "Clc1cc(C=C)c(Cl)cc1"}, {"compound_id": 3454402, "pref_name": "2-(METHYLTHIO)-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "CYPWEVNLBQKLEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl6N3S/c1-16-4-14-2(5(7,8)9)13-3(15-4)6(10,11)12/h1H3", "smiles": "CSc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3225991, "pref_name": "2-HYDROXYPROPYL PHENYLACETATE", "inchikey": "DMVWKGDEFQXZJS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O3/c1-9(12)8-14-11(13)7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3", "smiles": "O=C(OCC(O)C)CC=1C=CC=CC1"}, {"compound_id": 3236005, "pref_name": "FULVIC ACID", "inchikey": "FCYKAQOGGFGCMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O8/c1-14(20)3-8-5(4-21-14)11(16)9-7(22-8)2-6(15)12(17)10(9)13(18)19/h2,15,17,20H,3-4H2,1H3,(H,18,19)", "smiles": "CC1(O)CC2=C(CO1)C(=O)c3c(O2)cc(O)c(O)c3C(O)=O"}, {"compound_id": 3449272, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-PHENYLOXAZOLE", "inchikey": "UVYCUNXPZGCVQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F2NO/c16-11-7-4-8-12(17)14(11)15-18-13(9-19-15)10-5-2-1-3-6-10/h1-9H", "smiles": "Fc1cccc(F)c1c2occ(n2)c3ccccc3"}, {"compound_id": 3430566, "pref_name": "CYPRODINIL", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)", "smiles": "Cc1cc(nc(Nc2ccccc2)n1)C3CC3"}, {"compound_id": 3229134, "pref_name": 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"InChI=1S/C13H13ClN4O3/c1-9-15-7-13(18(20)21)17(9)8-12(19)6-16-11-4-2-10(14)3-5-11/h2-5,7,16H,6,8H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CC(=O)CNc2ccc(Cl)cc2"}, {"compound_id": 3243539, "pref_name": "ETRIMFOS OXYGEN ANALOG", "inchikey": "WLTKMXYMVTXVPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N2O5P/c1-5-8-11-9(16-6-2)7-10(12-8)17-18(13,14-3)15-4/h7H,5-6H2,1-4H3", "smiles": "CCOc1cc(O[P](=O)(OC)OC)nc(CC)n1"}, {"compound_id": 3447899, "pref_name": "3-HYDROXYHEXADECANOIC ACID METHYL ESTER", "inchikey": "YBTWUESFQWFDMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(O)CC(=O)OC"}, {"compound_id": 3250012, "pref_name": "(1-METHYLETHYLIDENE)DI-4,1-CYCLOHEXANEDIYL BISMETHACRYLATE", "inchikey": "RIVWLNPMWPTCEP-UHFFFAOYSA-N", "inchi": "InChI=1/C23H36O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h17-20H,1,3,7-14H2,2,4-6H3", "smiles": 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"smiles": "S=c1nc[nH]c2nc[nH]c12"}, {"compound_id": 3231577, "pref_name": "1(3H)-ISOBENZOFURANONE, 3-BUTYL-", "inchikey": "HJXMNVQARNZTEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3", "smiles": "CCCCC1OC(=O)c2ccccc12"}, {"compound_id": 3225662, "pref_name": "2,2,5-TRIMETHYL-5-PENTYLCYCLOPENTAN-1-ONE", "inchikey": "PUKWIVZFEZFVAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c1-5-6-7-8-13(4)10-9-12(2,3)11(13)14/h5-10H2,1-4H3", "smiles": "CCCCCC1(C)CCC(C)(C)C1=O"}, {"compound_id": 3255014, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2-[2-[ETHYL[4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]ETHYL]-", "inchikey": "CVBYCXSEWNPNEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N5O4/c1-2-27(15-16-28-23(30)21-5-3-4-6-22(21)24(28)31)19-11-7-17(8-12-19)25-26-18-9-13-20(14-10-18)29(32)33/h3-14H,2,15-16H2,1H3/b26-25-", "smiles": "CCN(CCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3242181, "pref_name": "N-DL-ALANYL-DL-3-PHENYLALANINE", "inchikey": "OMNVYXHOSHNURL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)", "smiles": "O=C(O)C(NC(=O)C(N)C)CC=1C=CC=CC1"}, {"compound_id": 3212454, "pref_name": "9-OXOFLUOREN-2-CARBOXYLIC ACID", "inchikey": "BJCTXUUKONLPPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7H,(H,16,17)", "smiles": "OC(=O)c1ccc2c(c1)C(=O)c1c2cccc1"}, {"compound_id": 3428725, "pref_name": "(S)-2-(2-BENZOYL-PHENYLAMINO)-3-(4-{2-[2-(4-METHOXY-PHENYL)-5-METHYL-OXAZOL-4-YL]-ETHOXY}-PHENYL)-PROPIONIC ACID ", "inchikey": "DOQLVUGDHRFJIU-YTTGMZPUSA-N", "inchi": "InChI=1S/C35H32N2O6/c1-23-30(37-34(43-23)26-14-18-27(41-2)19-15-26)20-21-42-28-16-12-24(13-17-28)22-32(35(39)40)36-31-11-7-6-10-29(31)33(38)25-8-4-3-5-9-25/h3-19,32,36H,20-22H2,1-2H3,(H,39,40)/t32-/m0/s1", "smiles": "COc1ccc(cc1)c2oc(C)c(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c5ccccc5)C(=O)O)cc3)n2"}, {"compound_id": 3454955, "pref_name": "2-ISOPROPYL-4-DIMETHYLAMINO-5-METHYLPHENYL-L-PIPERIDINECARBOXYLATE METHYLCHLORIDE", "inchikey": "ARBKRRUZQQGLQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O2.CH3Cl/c1-13(2)15-12-16(19(4)5)14(3)11-17(15)22-18(21)20-9-7-6-8-10-20;1-2/h11-13H,6-10H2,1-5H3;1H3", "smiles": "CCl.CC(C)c1cc(N(C)C)c(C)cc1OC(=O)N2CCCCC2"}, {"compound_id": 3430599, "pref_name": "3-ETHOXY-9H-PYRIDO[3,4-B]INDOLE", "inchikey": "FNNPSIGQQWCKKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c1-2-16-13-7-10-9-5-3-4-6-11(9)15-12(10)8-14-13/h3-8,15H,2H2,1H3", "smiles": "CCOc1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3429297, "pref_name": "N-(((S)-1-((R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL)PYRROLIDIN-2-YL)METHYL)BENZAMIDE", "inchikey": "ANQHSFFUNMTTRS-MOPGFXCFSA-N", "inchi": "InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1", "smiles": "N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c2ccccc2)Cc3ccccc3F"}, {"compound_id": 3257814, "pref_name": "DIHYDROSANGUINARINE", "inchikey": "CIUHLXZTZWTVFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3", "smiles": "CN1CC2=C(C=CC3=C2OCO3)C2=C1C1=CC3=C(OCO3)C=C1C=C2"}, {"compound_id": 3241499, "pref_name": "METAMIZOL", "inchikey": "LVWZTYCIRDMTEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)", "smiles": "Cc1c(CNCS(O)(=O)=O)c(=O)n(-c2ccccc2)n1C"}, {"compound_id": 3459403, "pref_name": "N2-(2,4-DIMETHYLQUINOLIN-6-YL)-6-(METHYLTHIO)-N4-(QUINOLIN-4-YL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "PSCVKOQPIDCCCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N7S/c1-14-12-15(2)26-20-9-8-16(13-18(14)20)27-22-29-23(31-24(30-22)32-3)28-21-10-11-25-19-7-5-4-6-17(19)21/h4-13H,1-3H3,(H2,25,27,28,29,30,31)", "smiles": "CSc1nc(Nc2ccc3nc(C)cc(C)c3c2)nc(Nc4ccnc5ccccc45)n1"}, {"compound_id": 3228273, "pref_name": "1-BROMO-2-(4-CHLOROPHENYL)ETHANE", "inchikey": "YAFMYKFAUNCQPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8BrCl/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2", "smiles": "Clc1ccc(CCBr)cc1"}, {"compound_id": 3227136, "pref_name": "2,2,3,3,4,4,5,5,5-NONAFLUOROPENTYL METHACRYLATE", "inchikey": "XBZLJCYNLZUIGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7F9O2/c1-4(2)5(19)20-3-6(10,11)7(12,13)8(14,15)9(16,17)18/h1,3H2,2H3", "smiles": "CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3234804, "pref_name": "1-HYDROXY-4-NITRO-2-NAPHTHOIC ACID", "inchikey": "VXGFCNFXGCAXIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7NO5/c13-10-7-4-2-1-3-6(7)9(12(16)17)5-8(10)11(14)15/h1-5,13H,(H,14,15)", "smiles": "OC(=O)c1cc(c2ccccc2c1O)N(=O)=O"}, {"compound_id": 3195769, "pref_name": "(3-ETHOXYPROPYL)BENZENE", "inchikey": "ONXNQYXHEAKENV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O/c1-2-12-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3", "smiles": "O(CC)CCCC=1C=CC=CC1"}, {"compound_id": 3205689, "pref_name": "MORPHOLINE, 4-CYCLOHEXYL-", "inchikey": "BRKHZWFIIVVNTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h10H,1-9H2", "smiles": "C1CCC(CC1)N1CCOCC1"}, {"compound_id": 3456167, "pref_name": "1-METHYL-N-(6-METHYLPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "QBZHXRQNHXRCHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11F3N4O/c1-7-4-3-5-9(16-7)17-11(20)8-6-19(2)18-10(8)12(13,14)15/h3-6H,1-2H3,(H,16,17,20)", "smiles": "Cc1cccc(NC(=O)c2cn(C)nc2C(F)(F)F)n1"}, {"compound_id": 3450659, "pref_name": "N-{4-[(6-CHLOROPYRIDIN-3-YL)METHYL]-3-OXOPIPERAZIN-2-YLIDENE}-1,1,1-TRIFLUOROMETHANESULFONAMIDE", "inchikey": "FJGCLDWOAOIAEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClF3N4O3S/c12-8-2-1-7(5-17-8)6-19-4-3-16-9(10(19)20)18-23(21,22)11(13,14)15/h1-2,5H,3-4,6H2,(H,16,18)", "smiles": "FC(F)(F)S(=O)(=O)\\N=C/1\\NCCN(Cc2ccc(Cl)nc2)C1=O"}, {"compound_id": 3455213, "pref_name": "ETHYL 4-(ETHYLAMINO)-6-METHYL-1,3,5-TRIAZINE-2-CARBOXYLATE", "inchikey": "JUWJVXFJKZLRCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N4O2/c1-4-10-9-12-6(3)11-7(13-9)8(14)15-5-2/h4-5H2,1-3H3,(H,10,11,12,13)", "smiles": "CCNc1nc(C)nc(n1)C(=O)OCC"}, {"compound_id": 3246908, "pref_name": "2-CHLORO-1-(DICHLOROMETHOXY)-1,1,2-TRIFLUOROETHANE", "inchikey": "FTIQRZXWIUQTJF-UHFFFAOYSA-N", "inchi": "InChI=1/C3H2Cl3F3O/c4-1(7)3(8,9)10-2(5)6/h1-2H", "smiles": "FC(Cl)C(F)(F)OC(Cl)Cl"}, {"compound_id": 3202137, "pref_name": "3-FLUORO-DL-TYROSINE", "inchikey": "VIIAUOZUUGXERI-ZETCQYMHSA-N", "inchi": "InChI=1/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)", "smiles": "O=C(O)C(N)CC1=CC=C(O)C(F)=C1"}, {"compound_id": 3451213, "pref_name": "DIETHYL4-(4-(3-(4-FLUOROPHENYL)UREIDO)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "MWXLWWZRNWJTDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28FN3O5/c1-5-34-24(31)21-15(3)28-16(4)22(25(32)35-6-2)23(21)17-7-11-19(12-8-17)29-26(33)30-20-13-9-18(27)10-14-20/h7-14,23,28H,5-6H2,1-4H3,(H2,29,30,33)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)C(=O)OCC)C"}, {"compound_id": 2320894, "pref_name": "AZIMILIDE", "inchikey": "MREBEPTUUMTTIA-PCLIKHOPSA-N", "inchi": "InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16+", "smiles": "CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1"}, {"compound_id": 3231356, "pref_name": "TRIISOOCTYL 2,2',2''-[(BUTYLSTANNYLIDYNE)TRIS(THIO)]TRIACETATE", "inchikey": "BEFRKDFWQCSRJO-UHFFFAOYSA-K", "inchi": "InChI=1/3C10H20O2S.C4H9.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;1-3-4-2;/h3*9,13H,3-8H2,1-2H3;1,3-4H2,2H3;/q;;;;+3/p-3/rC34H66O6S3Sn/c1-8-9-25-44(41-26-32(35)38-22-16-10-13-19-29(2)3,42-27-33(36)39-23-17-11-14-20-30(4)5)43-28-34(37)40-24-18-12-15-21-31(6)7/h29-31H,8-28H2,1-7H3", "smiles": "O=C(OCCCCCC(C)C)CS[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)CCCC"}, {"compound_id": 3251135, "pref_name": "ETHANOL, 2-(2-(2-(TETRADECYLOXY)ETHOXY)ETHOXY)-", "inchikey": "NBPXCCCUFZBDQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-17-19-24-20-18-23-16-14-21/h21H,2-20H2,1H3", "smiles": "OCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3219599, "pref_name": "2,2',3-TRICHLOROBIPHENYL", "inchikey": "XVIZMMSINIOIQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7H", "smiles": "ClC1=CC=CC(=C1Cl)C1=C(Cl)C=CC=C1"}, {"compound_id": 3234259, "pref_name": "4,4A,5,6,7,8-HEXAHYDRO-4A,8-DIMETHYLNAPHTHALEN-2(3H)-ONE", "inchikey": "KLTKQWRPJDRMTL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-9-4-3-6-12(2)7-5-10(13)8-11(9)12/h8-9H,3-7H2,1-2H3", "smiles": "O=C1C=C2C(C)CCCC2(C)CC1"}, {"compound_id": 3213085, "pref_name": "4-(4-SULFOPHENYL)OCTANOIC ACID", "inchikey": "HVILKXNGNNFKQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O5S/c1-2-3-4-11(7-10-14(15)16)12-5-8-13(9-6-12)20(17,18)19/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,15,16)(H,17,18,19)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCC(=O)O)CCCC"}, {"compound_id": 3433446, "pref_name": "(Z)-3-BENZYL-5-(4-ETHYLBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "OWMCHCDGUKUNFS-UYRXBGFRSA-N", "inchi": "InChI=1S/C20H18O2/c1-2-15-8-10-17(11-9-15)13-19-14-18(20(21)22-19)12-16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3/b19-13-", "smiles": "CCc1ccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)cc1"}, {"compound_id": 3220118, "pref_name": "1-NAPHTHALENOL, 2,4-DINITROSO-", "inchikey": "HCQUKMQNUZDSHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2O3/c13-10-7-4-2-1-3-6(7)8(11-14)5-9(10)12-15/h1-5,13H", "smiles": "Oc1c(cc(N=O)c2c1cccc2)N=O"}, {"compound_id": 3218792, "pref_name": "4-(2-CHLOROPHENYL)PIPERAZIN-2-ONE", "inchikey": "HVDCTJUZDVJGBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2O/c11-8-3-1-2-4-9(8)13-6-5-12-10(14)7-13/h1-4H,5-7H2,(H,12,14)", "smiles": "ClC1=CC=CC=C1N1CCNC(=O)C1"}, {"compound_id": 3438165, "pref_name": "N,N-DIBUTYL-3-NITROIMIDAZO[1,2-A]PYRIDIN-2-AMINE", "inchikey": "IGEQDBROWAEMNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4O2/c1-3-5-10-17(11-6-4-2)14-15(19(20)21)18-12-8-7-9-13(18)16-14/h7-9,12H,3-6,10-11H2,1-2H3", "smiles": "CCCCN(CCCC)c1nc2ccccn2c1[N+](=O)[O-]"}, {"compound_id": 3245814, "pref_name": "2,2',3,3',4,4',6-HEPTACHLOROBIPHENYL", "inchikey": "TZMHVHLTPWKZCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1C1=C(Cl)C(Cl)=C(Cl)C=C1"}, {"compound_id": 3220461, "pref_name": "PHYSALIN B", "inchikey": "HVTFEHJSUSPQBK-DNJDGUCCSA-N", "inchi": "InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26-,27+,28-/m0/s1", "smiles": "C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7CC=C8CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C"}, {"compound_id": 3203947, "pref_name": "N-(5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)-4,5-DIHYDRO-1H-IMIDAZOL-2-AMINE", "inchikey": "QQJLHRRUATVHED-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3/c1-2-6-11-10(4-1)5-3-7-12(11)16-13-14-8-9-15-13/h3,5,7H,1-2,4,6,8-9H2,(H2,14,15,16)", "smiles": "C1CN=C(Nc2cccc3CCCCc23)N1"}, {"compound_id": 2124384, "pref_name": "ISOSORBIDE", "inchikey": "KLDXJTOLSGUMSJ-JGWLITMVSA-N", "inchi": "InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1", "smiles": "O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O"}, {"compound_id": 3459895, "pref_name": "1-(10-BROMODECYL)INDOLINE-2,3-DIONE", "inchikey": "LMIFSVWXMWRTJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24BrNO2/c19-13-9-5-3-1-2-4-6-10-14-20-16-12-8-7-11-15(16)17(21)18(20)22/h7-8,11-12H,1-6,9-10,13-14H2", "smiles": "BrCCCCCCCCCCN1C(=O)C(=O)c2ccccc12"}, {"compound_id": 3242469, "pref_name": "1-PROPANOL, 3-CHLORO-, ACETATE", "inchikey": "KPOHQIPNNIMWRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO2/c1-5(7)8-4-2-3-6/h2-4H2,1H3", "smiles": "CC(=O)OCCCCl"}, {"compound_id": 3435557, "pref_name": "3-CHLORO-N-(4-CHLORO-2-METHYL-6-(2-(3-(TRIFLUOROMETHYL)BENZYL)HYDRAZINECARBONYL)PHENYL)-2,2-DIMETHYLPROPANAMIDE", "inchikey": "GQHCLAFUCHOPCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22Cl2F3N3O2/c1-12-7-15(23)9-16(17(12)28-19(31)20(2,3)11-22)18(30)29-27-10-13-5-4-6-14(8-13)21(24,25)26/h4-9,27H,10-11H2,1-3H3,(H,28,31)(H,29,30)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2cccc(c2)C(F)(F)F)c1NC(=O)C(C)(C)CCl"}, {"compound_id": 3431306, "pref_name": "(E)-1-PHENYL-3-P-TOLYLPROPENONE ", "inchikey": "SSXZWAYXQSKEMV-FMIVXFBMSA-N", "inchi": "InChI=1S/C16H14O/c1-13-7-10-15(11-8-13)16(17)12-9-14-5-3-2-4-6-14/h2-12H,1H3/b12-9+", "smiles": "Cc1ccc(cc1)C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3440515, "pref_name": "(R)-1-(4-CHLOROPHENYL)PROPYL ACETATE", "inchikey": "XDWKHOYVNAYRQX-LLVKDONJSA-N", "inchi": "InChI=1S/C11H13ClO2/c1-3-11(14-8(2)13)9-4-6-10(12)7-5-9/h4-7,11H,3H2,1-2H3/t11-/m1/s1", "smiles": "CC[C@@H](OC(=O)C)c1ccc(Cl)cc1"}, {"compound_id": 3458642, "pref_name": "(2E)-3-(1H-PYRROL-2-YL)-1-(THIOPHEN-3-YL)PROP-2-EN-1-ONE", "inchikey": "DISNJINQPBXMFW-ONEGZZNKSA-N", "inchi": "InChI=1S/C11H9NOS/c13-11(9-5-7-14-8-9)4-3-10-2-1-6-12-10/h1-8,12H/b4-3+", "smiles": "O=C(\\C=C\\c1ccc[nH]1)c2ccsc2"}, {"compound_id": 3257672, "pref_name": "DIMETHYL 2-BROMOTEREPHTHALATE", "inchikey": "VUMPFOPENBVFOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9BrO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3", "smiles": "COC(=O)c1ccc(C(=O)OC)c(Br)c1"}, {"compound_id": 3219319, "pref_name": "4-[(2-CHLORO-4-NITROPHENYL)AZO]-N-[2-(DODECYLOXY)ETHYL]-N-ETHYL-ANILINE", "inchikey": "AECRWDRUAXJGIE-UHFFFAOYSA-N", "inchi": "InChI=1/C28H41ClN4O3/c1-3-5-6-7-8-9-10-11-12-13-21-36-22-20-32(4-2)25-16-14-24(15-17-25)30-31-28-19-18-26(33(34)35)23-27(28)29/h14-19,23H,3-13,20-22H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CCOCCCCCCCCCCCC)C(Cl)=C1"}, {"compound_id": 3217529, "pref_name": "PRIRALFINAMIDE", "inchikey": "BHJIBOFHEFDSAU-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1", "smiles": "C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O"}, {"compound_id": 3434840, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-1-(METHYLTHIO)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "AXYCAAREUWCJBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2N3O2S/c1-26-10-18(24,9-23-12-21-11-22-23)16-7-6-15(8-17(16)20)25-14-4-2-13(19)3-5-14/h2-8,11-12,24H,9-10H2,1H3", "smiles": "CSCC(O)(Cn1cncn1)c2ccc(Oc3ccc(Cl)cc3)cc2Cl"}, {"compound_id": 2124462, "pref_name": "LEVOBETAXOLOL HYDROCHLORIDE", "inchikey": "CHDPSNLJFOQTRK-LMOVPXPDSA-N", "inchi": "InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m0./s1", "smiles": "CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1.Cl"}, {"compound_id": 3459680, "pref_name": "(E)-3-(5-(3,4-DIMETHOXYBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "QTOCZQNAPSYLND-SRZZPIQSSA-N", "inchi": "InChI=1S/C20H15N3O5/c1-25-16-8-7-12(9-17(16)26-2)11-21-20-23-22-18(28-20)14-10-13-5-3-4-6-15(13)27-19(14)24/h3-11H,1-2H3/b21-11+", "smiles": "COc1ccc(\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O)cc1OC"}, {"compound_id": 3450294, "pref_name": "2-CHLORO-N-(2-(4-METHYLPENTAN-2-YL)THIOPHEN-3-YL)NICOTINAMIDE", "inchikey": "DDMSXBUDODEONV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2OS/c1-10(2)9-11(3)14-13(6-8-21-14)19-16(20)12-5-4-7-18-15(12)17/h4-8,10-11H,9H2,1-3H3,(H,19,20)", "smiles": "CC(C)CC(C)c1sccc1NC(=O)c2cccnc2Cl"}, {"compound_id": 3195633, "pref_name": "1,3-BENZENEDIAMINE, 4,4'-[(4-METHOXY-1,3-PHENYLENE)BIS(AZO)]BIS-", "inchikey": "GYSUSQZGUOGDNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N8O/c1-28-19-7-4-13(24-25-16-5-2-11(20)8-14(16)22)10-18(19)27-26-17-6-3-12(21)9-15(17)23/h2-10H,20-23H2,1H3/b25-24+,27-26-", "smiles": "COc1c(cc(cc1)N=Nc1c(N)cc(N)cc1)N=Nc1c(N)cc(N)cc1"}, {"compound_id": 3429173, "pref_name": "THIOPHENE-2-SULFONIC ACID 3-(2-{(R)-(R)-2-HYDROXY-2-[3-(THIOPHENE-2-SULFONYLAMINO)-PHENYL]-ETHYLAMINO}-PROPYL)-1H-INDOL-7-YL ESTER ", "inchikey": "MHZUEPXBTVAPLN-JPYJTQIMSA-N", "inchi": "InChI=1S/C27H27N3O6S4/c1-18(28-17-23(31)19-6-2-7-21(15-19)30-39(32,33)25-10-4-12-37-25)14-20-16-29-27-22(20)8-3-9-24(27)36-40(34,35)26-11-5-13-38-26/h2-13,15-16,18,23,28-31H,14,17H2,1H3/t18-,23+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3cccs3)cccc12)NC[C@H](O)c4cccc(NS(=O)(=O)c5cccs5)c4"}, {"compound_id": 3248791, "pref_name": "BETA-NITROSTYRENE", "inchikey": "PIAOLBVUVDXHHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+", "smiles": "[O-][N+](=O)/C=C/c1ccccc1"}, {"compound_id": 3220767, "pref_name": "ETHANOL, 2,2'-[(3-METHYLPHENYL)IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "AHLUBQCOAONRMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO4/c1-12-5-4-6-15(11-12)16(7-9-19-13(2)17)8-10-20-14(3)18/h4-6,11H,7-10H2,1-3H3", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cc(C)ccc1"}, {"compound_id": 3450405, "pref_name": "3-AMINO-6-CHLORO-2-((4-CHLOROPHENOXY)METHYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "YUPLDOFXFYPENC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2N3O2/c16-9-1-4-11(5-2-9)22-8-14-19-13-6-3-10(17)7-12(13)15(21)20(14)18/h1-7H,8,18H2", "smiles": "NN1C(=Nc2ccc(Cl)cc2C1=O)COc3ccc(Cl)cc3"}, {"compound_id": 3237985, "pref_name": "ACETAMIDE, N-(4,4-DICYANO-1,3-BUTADIENYL)-N-(3-METHYLPHENYL)-", "inchikey": "CCWOFCIFAYOGNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O/c1-12-5-3-7-15(9-12)18(13(2)19)8-4-6-14(10-16)11-17/h3-9H,1-2H3/b8-4+", "smiles": "CC(=O)N(/C=C/C=C(C#N)C#N)c1cc(C)ccc1"}, {"compound_id": 3456400, "pref_name": "EPOXY AZADIRADIONE PP", "inchikey": "KMGFDEJJTURBCE-BTEWWXTDSA-N", "inchi": "InChI=1S/C28H34O8/c1-13(29)34-18-12-16-24(2,3)17(30)8-9-25(16,4)15-7-10-26(5)20(14-11-19(31)35-23(14)33)21(32)22-28(26,36-22)27(15,18)6/h8-9,11,15-16,18-20,22,31H,7,10,12H2,1-6H3/t15-,16+,18-,19?,20-,22-,25-,26+,27+,28-/m1/s1", "smiles": "CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C(=O)[C@H]5O[C@@]45[C@]13C)C6=CC(O)OC6=O"}, {"compound_id": 3200139, "pref_name": "4-(BROMOMETHYL)-1,2-DIFLUOROBENZENE", "inchikey": "JJIFTOPVKWDHJI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5BrF2/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2", "smiles": "FC1=CC=C(C=C1F)CBr"}, {"compound_id": 2324581, "pref_name": "ELIMUSERTIB", "inchikey": "YBXRSCXGRPSTMW-CYBMUJFWSA-N", "inchi": "InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)/t13-/m1/s1", "smiles": "C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1"}, {"compound_id": 3452692, "pref_name": "3-(4-(1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)VINYL)BENZOYLOXY)PROPYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE", "inchikey": "WGCVFSIFSFAAAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H57NO5/c1-31-28-40-42(49(9,10)25-24-47(40,5)6)30-38(31)32(2)33-12-16-35(17-13-33)44(52)54-26-11-27-55-45(53)36-18-14-34(15-19-36)43(51)50-37-20-21-39-41(29-37)48(7,8)23-22-46(39,3)4/h12-21,28-30H,2,11,22-27H2,1,3-10H3,(H,50,51)", "smiles": "Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)OCCCOC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C"}, {"compound_id": 3460929, "pref_name": "(3E,5E)-3,5-BIS(3-HYDROXYBENZYLIDENE)PIPERID-4-ONE ", "inchikey": "VAQPUHTZPOQXOC-BGPOSVGRSA-N", "inchi": "InChI=1S/C19H17NO3/c21-17-5-1-3-13(9-17)7-15-11-20-12-16(19(15)23)8-14-4-2-6-18(22)10-14/h1-10,20-22H,11-12H2/b15-7+,16-8+", "smiles": "Oc1cccc(\\C=C\\2/CNC\\C(=C/c3cccc(O)c3)\\C2=O)c1"}, {"compound_id": 3451390, "pref_name": "N,N'-(ETHANE-1,2-DIYL)BIS(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANAMIDE)", "inchikey": "QAFRXFBDWUMTPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32N2O4/c1-19(21-5-7-25-17-27(35-3)11-9-23(25)15-21)29(33)31-13-14-32-30(34)20(2)22-6-8-26-18-28(36-4)12-10-24(26)16-22/h5-12,15-20H,13-14H2,1-4H3,(H,31,33)(H,32,34)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)NCCNC(=O)C(C)c3ccc4cc(OC)ccc4c3"}, {"compound_id": 3432803, "pref_name": "3,3'-((4-(BENZYLOXY)PHENYL)METHYLENE)BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "MAEXMJZVOCLSLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H22O7/c33-29-22-10-4-6-12-24(22)38-31(35)27(29)26(28-30(34)23-11-5-7-13-25(23)39-32(28)36)20-14-16-21(17-15-20)37-18-19-8-2-1-3-9-19/h1-17,26,33-34H,18H2", "smiles": "OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4ccc(OCc5ccccc5)cc4)C(=O)Oc6ccccc16"}, {"compound_id": 3224086, "pref_name": "4-ETHYLTHIAZOLIDINE-2-THIONE", "inchikey": "UBKTWHKJHPIXFH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9NS2/c1-2-4-3-8-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)", "smiles": "S=C1SCC(N1)CC"}, {"compound_id": 3436447, "pref_name": "3-[1-(4-ISOBUTYLPHENYL)ETHYL]-6-PROPYL-[1,2,4]-TRIAZOLO[3,4-B]-[1,3,4]-THIADIAZOLE", "inchikey": "RSXOZEHOPYLQTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N4S/c1-5-6-16-21-22-17(19-20-18(22)23-16)13(4)15-9-7-14(8-10-15)11-12(2)3/h7-10,12-13H,5-6,11H2,1-4H3", "smiles": "CCCc1nn2c(nnc2s1)C(C)c3ccc(CC(C)C)cc3"}, {"compound_id": 3256481, "pref_name": "ISOPHORONE", "inchikey": "HJOVHMDZYOCNQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3", "smiles": "CC1=CC(=O)CC(C)(C)C1"}, {"compound_id": 3219058, "pref_name": "VINYL PERFLUOROBUTYRATE", "inchikey": "CJABYGHRZGXUKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H,1H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(=O)OC=C"}, {"compound_id": 3213904, "pref_name": "PROXIBUTENE", "inchikey": "QNYRJYLGBCLNFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15H,2,5,16-17H2,1,3-4H3", "smiles": "CCC(=O)OC(Cc1ccccc1)(C(=C)CN(C)C)c2ccccc2"}, {"compound_id": 3437503, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(4-CHLOROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "AUXYQTGCESCUSN-QNEJGDQOSA-N", "inchi": "InChI=1S/C28H24Cl2N4O2/c1-36-24-13-7-19(8-14-24)25-18-26(35)34(23-6-4-5-21(30)17-23)28(33-15-2-3-16-33)27(25)32-31-22-11-9-20(29)10-12-22/h4-14,17-18H,2-3,15-16H2,1H3/b32-31+", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2N=Nc3ccc(Cl)cc3)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3216770, "pref_name": "BENZYL 11-PHENYLUNDECANOATE", "inchikey": "ISTWNOJYTFQNFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O2/c25-24(26-21-23-18-12-8-13-19-23)20-14-6-4-2-1-3-5-9-15-22-16-10-7-11-17-22/h7-8,10-13,16-19H,1-6,9,14-15,20-21H2", "smiles": "O=C(CCCCCCCCCCc1ccccc1)OCc1ccccc1"}, {"compound_id": 3219185, "pref_name": "OCTANOYL FLUORIDE", "inchikey": "WQTODPKAIPOSLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15FO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3", "smiles": "CCCCCCCC(=O)F"}, {"compound_id": 3206617, "pref_name": "3-[[5-[3-ALLYL-4-OXO-2-THIOXOTHIAZOLIDIN-5-YLIDENE]-4,5-DIHYDRO-4-METHYL-1,3,4-THIADIAZOL-2-YL]THIO]PROPIONIC ACID", "inchikey": "BWPACKUSUFELQM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13N3O3S4/c1-3-5-15-9(18)8(21-12(15)19)10-14(2)13-11(22-10)20-6-4-7(16)17/h3H,1,4-6H2,2H3,(H,16,17)", "smiles": "O=C(O)CCSC1=NN(C(S1)=C2SC(=S)N(C2=O)CC=C)C"}, {"compound_id": 3220565, "pref_name": "2,4,4,7-TETRAMETHYLNONA-6,8-DIEN-3-ONE OXIME", "inchikey": "MEJYWDUBOCZFFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23NO/c1-7-11(4)8-9-13(5,6)12(14-15)10(2)3/h7-8,10,15H,1,9H2,2-6H3/b11-8+,14-12+", "smiles": "CC(C)/C(=NO)/C(C)(C)C/C=C(C)/C=C"}, {"compound_id": 3214995, "pref_name": "1-ETHOXY-1,3-DIMETHOXYNONANE", "inchikey": "JBLJTYZSYJSTNX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28O3/c1-5-7-8-9-10-12(14-3)11-13(15-4)16-6-2/h12-13H,5-11H2,1-4H3", "smiles": "O(C)C(OCC)CC(OC)CCCCCC"}, {"compound_id": 3240162, "pref_name": "ACONINE", "inchikey": "SQMGCPHFHQGPIF-IULQPODNSA-N", "inchi": "InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15?,16+,17-,18?,19?,20+,21+,22+,23-,24?,25-/m1/s1", "smiles": "CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC"}, {"compound_id": 3216579, "pref_name": "1,2-DICHLORO-1,2-DIFLUOROETHYLENE", "inchikey": "UPVJEODAZWTJKZ-OWOJBTEDSA-N", "inchi": "InChI=1/C2Cl2F2/c3-1(5)2(4)6", "smiles": "FC(Cl)=C(F)Cl"}, {"compound_id": 3211327, "pref_name": "DIPROPYLENE GLYCOL DIGLYCIDYL ETHER", "inchikey": "UCLPDTOWSOHLJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O5/c1-9(14-5-11-7-16-11)3-13-4-10(2)15-6-12-8-17-12/h9-12H,3-8H2,1-2H3/t9-,10-,11-,12+/m0/s1", "smiles": "CC(COCC(C)OCC1CO1)OCC1CO1"}, {"compound_id": 3439502, "pref_name": "1-[4,5-DIHYDRO-5-(2,3,4-TRIMETHOXYPHENYL)-3-(NAPHTH-1-YL)-1H-PYRAZOL-1-YL]ETHANONE", "inchikey": "OEZRKRHLSMETFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O4/c1-15(27)26-21(19-12-13-22(28-2)24(30-4)23(19)29-3)14-20(25-26)18-11-7-9-16-8-5-6-10-17(16)18/h5-13,21H,14H2,1-4H3", "smiles": "COc1ccc(C2CC(=NN2C(=O)C)c3cccc4ccccc34)c(OC)c1OC"}, {"compound_id": 3216400, "pref_name": "1,3,5-TRIAZINE-2,4-DIAMINE, N2,N2-DIMETHYL-6-(2,2,2-TRIFLUOROETHOXY)-", "inchikey": "CDIMJMNYIJEGBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10F3N5O/c1-15(2)5-12-4(11)13-6(14-5)16-3-7(8,9)10/h3H2,1-2H3,(H2,11,12,13,14)", "smiles": "CN(C)c1nc(N)nc(OCC(F)(F)F)n1"}, {"compound_id": 3262273, "pref_name": "PAZOXIDE", "inchikey": "NXRJFNBTRPERHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Cl2N2O2S/c13-8-5-10-11(6-9(8)14)19(17,18)16-12(15-10)7-3-1-2-4-7/h1-2,5-7H,3-4H2,(H,15,16)", "smiles": "Clc1c(Cl)cc2c(NC(=NS2(=O)=O)C2CC=CC2)c1"}, {"compound_id": 2127949, "pref_name": "PU-H71", "inchikey": "SUPVGFZUWFMATN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)", "smiles": "CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21"}, {"compound_id": 3459782, "pref_name": "5-{[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)AMINO]METHYL}-3-[(4-PHENYLPIPERAZIN-1-YL)METHYL]-1,3,4-OXADIAZOLE-2(3H)-THIONE", "inchikey": "JZJBQVFCOAINDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N7O2S/c33-23-30(18-27-8-10-28(11-9-27)20-4-2-1-3-5-20)26-22(32-23)17-24-19-6-7-21(25-16-19)29-12-14-31-15-13-29/h1-7,16,24H,8-15,17-18H2", "smiles": "S=C1OC(=NN1CN2CCN(CC2)c3ccccc3)CNc4ccc(nc4)N5CCOCC5"}, {"compound_id": 3440192, "pref_name": "CHLOTRIFMEURON-S-METHOMYL", "inchikey": "PJWKFCLJKQRSFY-RPPGKUMJSA-N", "inchi": "InChI=1S/C20H18ClF3N4O4S2/c1-12(33-3)26-32-19(31)27(2)34-28(14-10-8-13(9-11-14)20(22,23)24)18(30)25-17(29)15-6-4-5-7-16(15)21/h4-11H,1-3H3,(H,25,29,30)/b26-12+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1ccccc1Cl)c2ccc(cc2)C(F)(F)F)\\C"}, {"compound_id": 3434708, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(1-(2-HYDROXYPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "WRSDHONABWSOSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN4O3S/c1-12(2)24-21(29)20(16-7-5-6-8-18(16)28)27(15-10-9-13(3)17(23)11-15)22(30)19-14(4)31-26-25-19/h5-12,20,28H,1-4H3,(H,24,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccccc3O"}, {"compound_id": 3452678, "pref_name": "2-(BUTYRYLOXY)ETHYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE", "inchikey": "AEMQHUZDSAXOHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H35NO5/c1-6-7-24(30)33-16-17-34-26(32)20-10-8-19(9-11-20)25(31)29-21-12-13-22-23(18-21)28(4,5)15-14-27(22,2)3/h8-13,18H,6-7,14-17H2,1-5H3,(H,29,31)", "smiles": "CCCC(=O)OCCOC(=O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C"}, {"compound_id": 2321767, "pref_name": "AMYLMETACRESOL", "inchikey": "CKGWFZQGEQJZIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3", "smiles": "CCCCCc1ccc(C)cc1O"}, {"compound_id": 3450535, "pref_name": "4-(2-CHLOROPYRIDIN-4-YL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "CWZFXZBOAMJMFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2O/c14-12-7-9(5-6-15-12)13-11-4-2-1-3-10(11)8-17-16-13/h1-7H,8H2", "smiles": "Clc1cc(ccn1)C2=NOCc3ccccc23"}, {"compound_id": 3428836, "pref_name": "N-{4-[3-BUTYL-5-(4-CHLORO-PHENYLMETHANESULFINYL)-[1,2,4]TRIAZOL-4-YLMETHYL]-PHENYL}-2-(1H-TETRAZOL-5-YL)-BENZAMIDE ", "inchikey": "OITGFXPYRFTDNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27ClN8O2S/c1-2-3-8-25-31-34-28(40(39)18-20-9-13-21(29)14-10-20)37(25)17-19-11-15-22(16-12-19)30-27(38)24-7-5-4-6-23(24)26-32-35-36-33-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,30,38)(H,32,33,35,36)", "smiles": "CCCCc1nnc([S+]([O-])Cc2ccc(Cl)cc2)n1Cc3ccc(NC(=O)c4ccccc4c5nn[nH]n5)cc3"}, {"compound_id": 3210725, "pref_name": "BENZENE, 1-CHLORO-3,5-DIMETHOXY-2-NITRO-", "inchikey": "VHLPIOGWYXZJJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO4/c1-13-5-3-6(9)8(10(11)12)7(4-5)14-2/h3-4H,1-2H3", "smiles": "COc1cc(Cl)c(c(OC)c1)[N+](=O)[O-]"}, {"compound_id": 3437915, "pref_name": "N-(PYRIDIN-4-YLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "ROPVLJQRWFTWCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3OS/c17-12(10-4-2-1-3-5-10)16-13(18)15-11-6-8-14-9-7-11/h1-9H,(H2,14,15,16,17,18)", "smiles": "O=C(NC(=S)Nc1ccncc1)c2ccccc2"}, {"compound_id": 3224937, "pref_name": "BENZOYL AZIDE, 4-NITRO-", "inchikey": "HGDXYCWNFLHQFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N4O3/c8-10-9-7(12)5-1-3-6(4-2-5)11(13)14/h1-4H", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)N=[N+]=[N-]"}, {"compound_id": 3239607, "pref_name": "(E)-TETRAHYDRO-2-(11-TETRADECEN-9-YNYLOXY)-2H-PYRAN", "inchikey": "BUOGADDGOQWWDH-ONEGZZNKSA-N", "inchi": "InChI=1/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-19-16-13-15-18-21-19/h3-4,19H,2,7-18H2,1H3", "smiles": "C(#CCCCCCCCCOC1OCCCC1)C=CCC"}, {"compound_id": 3208877, "pref_name": "(2S,3S,4S,5R)-6-[1-CHLORO-3-(2-METHYL-5-NITROIMIDAZOL-1-YL)PROPAN-2-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "KBQRFMVIJNGKLT-RBQCFVEXSA-N", "inchi": "InChI=1S/C13H18ClN3O9/c1-5-15-3-7(17(23)24)16(5)4-6(2-14)25-13-10(20)8(18)9(19)11(26-13)12(21)22/h3,6,8-11,13,18-20H,2,4H2,1H3,(H,21,22)/t6?,8-,9-,10+,11-,13?/m0/s1", "smiles": "Cc1ncc(n1CC(CCl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)N(=O)=O"}, {"compound_id": 3249368, "pref_name": "TILOMISOLE", "inchikey": "PUYFLGQZLHVTHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22)", "smiles": "OC(=O)Cc1sc2nc3ccccc3n2c1c4ccc(Cl)cc4"}, {"compound_id": 3232522, "pref_name": "2-(DIMETHYLAMINO)-2-ETHYL-1-HYDROXYCYCLOPENTYL PHENYLACETATE--HYDROGEN CHLORIDE (1/1)", "inchikey": "DFXXFIMZTUONPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO3.ClH/c1-4-16(18(2)3)11-8-12-17(16,20)21-15(19)13-14-9-6-5-7-10-14;/h5-7,9-10,20H,4,8,11-13H2,1-3H3;1H", "smiles": "Cl.CN(C)CCOC(=O)C(c1ccccc1)C2(O)CCCC2"}, {"compound_id": 2123167, "pref_name": "BENZPHETAMINE HYDROCHLORIDE", "inchikey": "ANFSNXAXVLRZCG-RSAXXLAASA-N", "inchi": "InChI=1S/C17H21N.ClH/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17;/h3-12,15H,13-14H2,1-2H3;1H/t15-;/m0./s1", "smiles": "C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1.Cl"}, {"compound_id": 3237440, "pref_name": "3-BROMOBENZAMIDE", "inchikey": "ODJFDWIECLJWSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)", "smiles": "NC(=O)c1cc(Br)ccc1"}, {"compound_id": 3429406, "pref_name": "1-PHENETHYL-1H-IMIDAZOLE ", "inchikey": "SSENHTOBLYRWKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2/c1-2-4-11(5-3-1)6-8-13-9-7-12-10-13/h1-5,7,9-10H,6,8H2", "smiles": "C(Cn1ccnc1)c2ccccc2"}, {"compound_id": 3207406, "pref_name": "N,N'-((6-CHLORO-1,3,5-TRIAZINE-2,4-DIYL)BIS(IMINO(9,10-DIHYDRO-9,10-DIOXOANTHRACENE-5,1-DIYL)))BIS(BENZAMIDE)", "inchikey": "ITFSHPJCGBGLHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H26ClN7O6/c46-43-51-44(49-31-21-9-17-27-35(31)39(56)25-15-7-19-29(33(25)37(27)54)47-41(58)23-11-3-1-4-12-23)53-45(52-43)50-32-22-10-18-28-36(32)40(57)26-16-8-20-30(34(26)38(28)55)48-42(59)24-13-5-2-6-14-24/h1-22H,(H,47,58)(H,48,59)(H2,49,50,51,52,53)", "smiles": "Clc1nc(Nc2cccc3c2C(=O)c2c(c(NC(=O)c4ccccc4)ccc2)C3=O)nc(Nc2cccc3c2C(=O)c2c(c(NC(=O)c4ccccc4)ccc2)C3=O)n1"}, {"compound_id": 3452573, "pref_name": "1-(2'-ETHOXY-BIPHENYL-4-YL)-1-[5-(2-ETHOXY-PHENYL)-BENZOFURAN-2-YL]-2-PHENYL-ETHANOL", "inchikey": "UOXQFHXFJUFPOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H34O4/c1-3-40-35-16-10-8-14-32(35)28-18-21-31(22-19-28)38(39,26-27-12-6-5-7-13-27)37-25-30-24-29(20-23-34(30)42-37)33-15-9-11-17-36(33)41-4-2/h5-25,39H,3-4,26H2,1-2H3", "smiles": "CCOc1ccccc1c2ccc(cc2)C(O)(Cc3ccccc3)c4oc5ccc(cc5c4)c6ccccc6OCC"}, {"compound_id": 3232958, "pref_name": "4-DECENOYL-COENZYME A", "inchikey": "QTOYQSMKQWCWOX-CCVVLBLYSA-N", "inchi": "InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-9,18-20,24-26,30,41-42H,4-7,10-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8+/t20-,24-,25-,26+,30-/m1/s1", "smiles": "CCCCC/C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23"}, {"compound_id": 3196579, "pref_name": "9-HYDROXYUNDECA-4,10-DIENAL", "inchikey": 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"InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)", "smiles": "COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1"}, {"compound_id": 3221500, "pref_name": "2,3-DIHYDRO-5-METHYL-EPSILON-2-DIOXO-1H-IMIDAZOLE-4-HEXANOIC ACID", "inchikey": "QOKBZTDZIZMTMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O4/c1-6-9(12-10(16)11-6)7(13)4-2-3-5-8(14)15/h2-5H2,1H3,(H,14,15)(H2,11,12,16)", "smiles": "Cc1c([nH]c(=O)[nH]1)C(=O)CCCCC(=O)[O-]"}, {"compound_id": 3438748, "pref_name": "1,3-DIMETHYL-10-(3-(4-PHENYLPIPERAZIN-1-YL)PROPYL)-7,8,9,10-TETRAHYDRO-1H-[1,3]DIAZEPINO[1,2-F]PURINE-2,4(3H,6H)-DIONE", "inchikey": "CSZAQMFBWLKQEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33N7O2/c1-26-21-20(22(32)27(2)24(26)33)31-14-7-6-12-30(23(31)25-21)13-8-11-28-15-17-29(18-16-28)19-9-4-3-5-10-19/h3-5,9-10H,6-8,11-18H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3N(CCCN4CCN(CC4)c5ccccc5)CCCCn3c2C1=O"}, {"compound_id": 3450933, "pref_name": "5-(1-BENZYL-1,2,5,6-TETRAHYDROPYRIDIN-3-YL)-3-METHYL-1,2,4-THIADIAZOLE", "inchikey": "JEPMGOXRWMPIER-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3S/c1-12-16-15(19-17-12)14-8-5-9-18(11-14)10-13-6-3-2-4-7-13/h2-4,6-8H,5,9-11H2,1H3", "smiles": "Cc1nsc(n1)C2=CCCN(Cc3ccccc3)C2"}, {"compound_id": 3430536, "pref_name": "METHYL VANILLATE", "inchikey": "BVWTXUYLKBHMOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3", "smiles": "COC(=O)c1ccc(O)c(OC)c1"}, {"compound_id": 3446509, "pref_name": "CAMPHENE", "inchikey": "CRPUJAZIXJMDBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3", "smiles": "CC1(C)C2CCC(C2)C1=C"}, {"compound_id": 3256067, "pref_name": "2-(3,4-DICHLOROPHENYL)-2-METHOXYACETYL CHLORIDE", "inchikey": "MPPQGAXHXULEHG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7Cl3O2/c1-14-8(9(12)13)5-2-3-6(10)7(11)4-5/h2-4,8H,1H3", "smiles": "O=C(Cl)C(OC)C1=CC=C(Cl)C(Cl)=C1"}, {"compound_id": 3233084, "pref_name": "14-ETHYL-13-HYDROXY-4-(5-HYDROXY-4-METHOXY-4,6-DIMETHYLOXAN-2-YL)OXY-6-[3-HYDROXY-6-METHYL-4-(METHYLAMINO)OXAN-2-YL]OXY-7-METHOXY-3,5,7,9,11,13-HEXAMETHYL-OXACYCLOTETRADECANE-2,10,12-TRIONE  (CLARITHROMYCIN MET 1 -731)", "inchikey": "GMIIFWIUNWCTDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H65NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-29,31-32,34,38,40,42,44H,14-17H2,1-13H3", "smiles": "O(C3OC(C)CC(C3O)NC)C1C(CC(C)C(C(C)C(C(C(CC)OC(C(C)C(C1C)OC2OC(C)C(C(C2)(C)OC)O)=O)(C)O)=O)=O)(C)OC"}, {"compound_id": 2323933, "pref_name": "MITOGLITAZONE", "inchikey": "IRNJSRAGRIZIHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)", "smiles": "CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1"}, {"compound_id": 3447394, "pref_name": "N-BENZYL-4-METHYL-6-PHENYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "DFDCMMVBZNETFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4/c1-13-19-16(15-10-6-3-7-11-15)21-17(20-13)18-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,18,19,20,21)", "smiles": "Cc1nc(NCc2ccccc2)nc(n1)c3ccccc3"}, {"compound_id": 3215247, "pref_name": "4-NITROPHENYL N-((BENZYLOXY)CARBONYL)-L-VALINATE", "inchikey": "GLFONBITBIYJPS-KRWDZBQOSA-N", "inchi": "InChI=1S/C19H20N2O6/c1-13(2)17(20-19(23)26-12-14-6-4-3-5-7-14)18(22)27-16-10-8-15(9-11-16)21(24)25/h3-11,13,17H,12H2,1-2H3,(H,20,23)/t17-/m0/s1", "smiles": "CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3458746, "pref_name": "4-CHLORO-5-(4-CHLOROPHENYL)-2-{[(5-METHOXY-1HBENZIMIDAZOL-2-YL)SULFINYL]METHYL}-THIENO[2,3-D]PYRIMIDINE", "inchikey": "UJXRHDRPTSNURV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Cl2N4O2S2/c1-29-13-6-7-15-16(8-13)25-21(24-15)31(28)10-17-26-19(23)18-14(9-30-20(18)27-17)11-2-4-12(22)5-3-11/h2-9H,10H2,1H3,(H,24,25)", "smiles": "COc1ccc2[nH]c(nc2c1)[S+]([O-])Cc3nc(Cl)c4c(csc4n3)c5ccc(Cl)cc5"}, {"compound_id": 3444990, "pref_name": "ETHYL-9-OXO-1-BENZENESULFONAMIDE-1,9-DIHYDRO-[1,2,4]TRIAZOLO[5,1-B]QUINAZOLINE-2-CARBOXYLATE", "inchikey": "KMWWCJQIYCVEAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N5O6S/c1-3-31-19(28)17-22-25-18(27)15-6-4-5-7-16(15)21-20(25)24(17)13-8-10-14(11-9-13)32(29,30)23-12(2)26/h4-11H,3H2,1-2H3,(H,23,26)", "smiles": "CCOC(=O)C1=NN2C(=O)c3ccccc3N=C2N1c4ccc(cc4)S(=O)(=O)NC(=O)C"}, {"compound_id": 3217894, "pref_name": "HEXANEPEROXOIC ACID, 6-(NONYLAMINO)-6-OXO-", "inchikey": "AVLQNPBLHZMWFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-10-13-16-14(17)11-8-9-12-15(18)20-19/h19H,2-13H2,1H3,(H,16,17)", "smiles": "CCCCCCCCCNC(=O)CCCCC(=O)OO"}, {"compound_id": 3217248, "pref_name": "DL-PENTAZOCINE", "inchikey": "VOKSWYLNZZRQPF-GDIGMMSISA-N", "inchi": "InChI=1/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/s2", "smiles": "C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(CCN2CC=C(C)C)C)O"}, {"compound_id": 3447833, "pref_name": "(REL)-10BETAH-TRANS-1BETA,12EPSILON-DI(2-METHYLBUT-2(E)-ENOYL)-6ALPHA,13EPSILON-DIHYDROXYCLERODAN-4(20),8(18)-DIEN-7,15-DIONE-15,16-DIOXIDE", "inchikey": "YLEFOFUEKXNJJL-USPDGACNSA-N", "inchi": "InChI=1S/C30H40O8/c1-9-16(3)23(32)20-12-11-18(5)29(8)25(20)28(7,19(6)24(33)26(29)34)13-21(38-27(35)17(4)10-2)30(36)14-22(31)37-15-30/h9-10,20-21,25-26,34,36H,5-6,11-15H2,1-4,7-8H3/b16-9+,17-10+/t20-,21+,25+,26-,28-,29-,30+/m0/s1", "smiles": "C\\C=C(/C)\\C(=O)O[C@H](C[C@]1(C)[C@H]2[C@@H](CCC(=C)[C@]2(C)[C@@H](O)C(=O)C1=C)C(=O)\\C(=C\\C)\\C)[C@]3(O)COC(=O)C3"}, {"compound_id": 3249746, "pref_name": "SALUZID", "inchikey": "PXPYIDXXGZTSIF-VHEBQXMUSA-N", "inchi": "InChI=1S/C16H15N3O5/c1-23-12-4-3-11(13(16(21)22)14(12)24-2)9-18-19-15(20)10-5-7-17-8-6-10/h3-8H,9H2,1-2H3,(H,21,22)/b19-18+", "smiles": "COc1ccc(C=NNC(=O)c2ccncc2)c(C(O)=O)c1OC"}, {"compound_id": 3258802, "pref_name": "1,3-PROPANEDIAMINE, N1-(3-AMINOPROPYL)-N3-DODECYL-", "inchikey": "FNDBKEJKVBORFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H41N3/c1-2-3-4-5-6-7-8-9-10-11-15-20-17-13-18-21-16-12-14-19/h20-21H,2-19H2,1H3", "smiles": "CCCCCCCCCCCCNCCCNCCCN"}, {"compound_id": 3212458, "pref_name": "4,5-DIAMINO-2,4-DIHYDRO-3-OXOPYRAZOLE SULPHATE", "inchikey": "WPNDHEHMBKGTIE-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6N4O.H2O4S/c4-1-2(5)6-7-3(1)8;1-5(2,3)4/h1H,4H2,(H2,5,6)(H,7,8);(H2,1,2,3,4)", "smiles": "O=C1NN=C(N)C1N.O=S(=O)(O)O"}, {"compound_id": 3226109, "pref_name": "PHALLACIDIN", "inchikey": "BYPSVXOZIRQBFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H50N8O13S/c1-15(2)25-33(54)44-26(28(49)35(55)56)27(48)23-13-59-34-19(18-7-5-6-8-20(18)41-34)10-21(30(51)40-22(31(52)43-25)11-37(4,58)14-46)39-29(50)16(3)38-32(53)24-9-17(47)12-45(24)36(57)42-23/h5-8,15-17,21-26,28,41,46-47,49,58H,9-14H2,1-4H3,(H,38,53)(H,39,50)(H,40,51)(H,42,57)(H,43,52)(H,44,54)(H,55,56)", "smiles": "CC(C)C1N=C(O)C(CC(C)(O)CO)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C(O)N3CC(O)CC3C(O)=NC(C)C(O)=N2)C(=O)C(N=C1O)C(O)C(O)=O"}, {"compound_id": 3222354, "pref_name": "44-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXATETRATETRACONTYL DECANOATE", "inchikey": "ZYQYNHDFLLWRRR-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCC"}, {"compound_id": 3229526, "pref_name": "2-PHENYLNAPHTHALENE", "inchikey": "TURIHPLQSRVWHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12/c1-2-6-13(7-3-1)16-11-10-14-8-4-5-9-15(14)12-16/h1-12H", "smiles": "c1ccc(cc1)c1cc2ccccc2cc1"}, {"compound_id": 3459729, "pref_name": "6-AMINO-1-(3-CHLOROPHENYL)-4-(4-METHOXYPHENYL)-3-(TRIFLUOROMETHYL)-1,4-DIHYDROPYRANO[2,3-C]PYRAZOLE-5-CAROBONITRILE", "inchikey": "AOMVWQVUZBDLRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14ClF3N4O2/c1-30-14-7-5-11(6-8-14)16-15(10-26)19(27)31-20-17(16)18(21(23,24)25)28-29(20)13-4-2-3-12(22)9-13/h2-9,16H,27H2,1H3", "smiles": "COc1ccc(cc1)C2C(=C(N)Oc3c2c(nn3c4cccc(Cl)c4)C(F)(F)F)C#N"}, {"compound_id": 3202815, "pref_name": "1-HYDROXY-2,2,2-TRICHLOROETHYL)CARBAMIC ACID, ETHY", "inchikey": "ITMSAWKLJVGBIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)", "smiles": "CCOC(=O)NC(O)C(Cl)(Cl)Cl"}, {"compound_id": 3258295, "pref_name": "STIROCAINIDE", "inchikey": "VIHOHTOSUXOBSD-SZVLODPRSA-N", "inchi": "InChI=1S/C22H34N2O/c1-18(2)24(19(3)4)15-16-25-23-22-14-10-6-9-13-21(22)17-20-11-7-5-8-12-20/h5,7-8,11-12,17-19H,6,9-10,13-16H2,1-4H3/b21-17+,23-22+", "smiles": "CC(C)N(CCON=C1CCCCCC1=Cc2ccccc2)C(C)C"}, {"compound_id": 3447591, "pref_name": "5-FLUORO-2-(7-FLUORO-4-METHYL-3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "JBJLWEDCIFTBQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10F2N2O4/c1-20-13-6-12(11(19)5-14(13)25-7-15(20)22)21-16(23)9-3-2-8(18)4-10(9)17(21)24/h2-6H,7H2,1H3", "smiles": "CN1C(=O)COc2cc(F)c(cc12)N3C(=O)c4ccc(F)cc4C3=O"}, {"compound_id": 3446664, "pref_name": "5-(1-METHYLPIPERIDIN-3-YL)-1,2,4-THIADIAZOLE", "inchikey": "LJAAFSZJQOIEES-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3S/c1-7-10-9(13-11-7)8-4-3-5-12(2)6-8/h8H,3-6H2,1-2H3", "smiles": "CN1CCCC(C1)c2nc(C)ns2"}, {"compound_id": 3256570, "pref_name": "PRAZOCILLIN", "inchikey": "XRCKXULNIUSXFZ-HYSWKAIVSA-N", "inchi": "InChI=1S/C19H18Cl2N4O4S/c1-8-7-22-25(13-9(20)5-4-6-10(13)21)12(8)15(26)23-11-16(27)24-14(18(28)29)19(2,3)30-17(11)24/h4-7,11,14,17H,1-3H3,(H,23,26)(H,28,29)/t11-,14+,17-/m1/s1", "smiles": "Cc1cnn(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(Cl)cccc4Cl"}, {"compound_id": 3459439, "pref_name": "(E)-N'-(4-BROMOBENZYLIDENE)-2-((4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETOHYDRAZIDE", "inchikey": "RCLJJWYCDUTSJS-AFUMVMLFSA-N", "inchi": "InChI=1S/C22H17BrN6OS/c23-18-8-6-16(7-9-18)14-25-26-20(30)15-31-22-28-27-21(17-10-12-24-13-11-17)29(22)19-4-2-1-3-5-19/h1-14H,15H2,(H,26,30)/b25-14+", "smiles": "Brc1ccc(\\C=N\\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1"}, {"compound_id": 3193071, "pref_name": "4-DIAZOBENZENESULPHONIC ACID", "inchikey": "WAFZRGBUSMNXEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4,6H,(H,9,10,11)", "smiles": "[N-]=[N+]=C1C=CC(C=C1)S(=O)(=O)O"}, {"compound_id": 3214901, "pref_name": "1,1,1-TRIFLUORO-5-METHYLHEPTANE-2,4-DIONE", "inchikey": "XQIBVFWBYJDHQQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11F3O2/c1-3-5(2)6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3", "smiles": "O=C(CC(=O)C(F)(F)F)C(C)CC"}, {"compound_id": 3194417, "pref_name": "CYANOFENPHOS", "inchikey": "LRNJHZNPJSPMGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3", "smiles": "S=P(Oc1ccc(C#N)cc1)(OCC)c2ccccc2"}, {"compound_id": 3460973, "pref_name": "(P-TOLYLAMINO)METHYLENEDIPHOSPHONIC ACID", "inchikey": "FVJHDPVFVSTFKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO6P2/c1-6-2-4-7(5-3-6)9-8(16(10,11)12)17(13,14)15/h2-5,8-9H,1H3,(H2,10,11,12)(H2,13,14,15)", "smiles": "Cc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1"}, {"compound_id": 3455417, "pref_name": "6-BUTOXY-2-HEXYL-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "WURUGXBUGZVGSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H37NO3/c1-3-5-7-9-12-19-21(23)18(17-22-13-10-8-11-14-22)16-20(25-19)24-15-6-4-2/h16,19-20H,3-15,17H2,1-2H3", "smiles": "CCCCCCC1OC(OCCCC)C=C(CN2CCCCC2)C1=O"}, {"compound_id": 3451669, "pref_name": "SPIRO[CYLOHEXYL-2,4'-(2,3-DIHYDRO-7-METHOXY-4H-1-BENZOPYRAN-4-ONE)]", "inchikey": "SZQOIFKKGOLTIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O3/c1-17-11-5-6-12-13(16)10-15(18-14(12)9-11)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3", "smiles": "COc1ccc2C(=O)CC3(CCCCC3)Oc2c1"}, {"compound_id": 3226370, "pref_name": "11H-BENZO[A]CARBAZOLE-3-CARBOXAMIDE, 2-HYDROXY-N-(4-METHOXYPHENYL)-", "inchikey": "HRNSEOMPRWUKQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N2O3/c1-29-16-9-7-15(8-10-16)25-24(28)20-12-14-6-11-18-17-4-2-3-5-21(17)26-23(18)19(14)13-22(20)27/h2-13,26-27H,1H3,(H,25,28)", "smiles": "COc1ccc(NC(=O)c2cc3ccc4c([nH]c5ccccc45)c3cc2O)cc1"}, {"compound_id": 3428689, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-10-NITRO-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "FZHDOFLWEMLXDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O4/c1-21(2)8-9-22-19(24)15-5-3-4-13-10-12-6-7-14(23(26)27)11-16(12)18(17(13)15)20(22)25/h3-7,10-11H,8-9H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4ccc(cc4c(C1=O)c23)[N+](=O)[O-]"}, {"compound_id": 3454185, "pref_name": "2-(3-((3,5-DICHLOROPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "BBGFVXYXLCGNDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2NO3/c1-20-17(21)16(22-2)12-5-3-4-11(6-12)10-23-15-8-13(18)7-14(19)9-15/h3-9,16H,10H2,1-2H3,(H,20,21)", "smiles": "CNC(=O)C(OC)c1cccc(COc2cc(Cl)cc(Cl)c2)c1"}, {"compound_id": 3445368, "pref_name": "4-((5-(1H-INDOL-3-YL)-3-(4-METHOXYPHENYL)-4,5-DIHYDROISOXAZOL-4-YL)METHYL)MORPHOLINE", "inchikey": "BXFQUEBTWLGXFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O3/c1-27-17-8-6-16(7-9-17)22-20(15-26-10-12-28-13-11-26)23(29-25-22)19-14-24-21-5-3-2-4-18(19)21/h2-9,14,20,23-24H,10-13,15H2,1H3", "smiles": "COc1ccc(cc1)C2=NOC(C2CN3CCOCC3)c4c[nH]c5ccccc45"}, {"compound_id": 3226736, "pref_name": "2-(4-CHLOROPHENYL)-4,4-DIMETHYL-CYCLOHEXENE-1-CARBALDEHYDE", "inchikey": "OOUSVDAPSBFSBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClO/c1-15(2)8-7-12(10-17)14(9-15)11-3-5-13(16)6-4-11/h3-6,10H,7-9H2,1-2H3", "smiles": "CC1(C)CCC(C=O)=C(C1)c1ccc(Cl)cc1"}, {"compound_id": 3241951, "pref_name": "(4R)-4-ISOPROPYL-1,3-OXAZOLIDIN-2-ONE", "inchikey": "YBUPWRYTXGAWJX-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H11NO2/c1-4(2)5-3-9-6(8)7-5/h4-5H,3H2,1-2H3,(H,7,8)/t5-/m0/s1", "smiles": "CC(C)[C@@H]1COC(=O)N1"}, {"compound_id": 3223410, "pref_name": "CEFPIRAMIDE ACID", "inchikey": "PWAUCHMQEXVFJR-PMAPCBKXSA-N", "inchi": "InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1", "smiles": "Cc1cc(c(cn1)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSc5nnnn5C)C(=O)O)O"}, {"compound_id": 3195356, "pref_name": "2-[[(BUTYLAMINO)CARBONYL]OXY]ETHYL METHACRYLATE", "inchikey": "DBONJWHQIKMBHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19NO4/c1-4-5-6-12-11(14)16-8-7-15-10(13)9(2)3/h2,4-8H2,1,3H3,(H,12,14)", "smiles": "CCCCNC(=O)OCCOC(=O)C(=C)C"}, {"compound_id": 2126354, "pref_name": "CURCUMIN", "inchikey": "ZIUSSTSXXLLKKK-KOBPDPAPSA-N", "inchi": "InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-", "smiles": "COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O"}, {"compound_id": 3454288, "pref_name": "(+)-GLABRATEPHRIN", "inchikey": "QSNBHLXYLHVCLT-QPPBQGQZSA-N", "inchi": "InChI=1S/C24H20O7/c1-13(25)29-21-23(2,3)31-22(27)24(21)12-28-17-10-9-15-16(26)11-18(30-20(15)19(17)24)14-7-5-4-6-8-14/h4-11,21H,12H2,1-3H3/t21-,24+/m1/s1", "smiles": "CC(=O)O[C@@H]1C(C)(C)OC(=O)[C@]12COc3ccc4C(=O)C=C(Oc4c23)c5ccccc5"}, {"compound_id": 3455150, "pref_name": "N-(2,3-DICHLORO-4-(2-CHLORO-1,1,2-TRIFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "YPSZQKBOQJQRKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl3F5N2O4S/c17-11-8(4-5-9(12(11)18)31(29,30)16(23,24)14(19)22)25-15(28)26-13(27)10-6(20)2-1-3-7(10)21/h1-5,14H,(H2,25,26,27,28)", "smiles": "FC(Cl)C(F)(F)S(=O)(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Cl)c1Cl"}, {"compound_id": 3200940, "pref_name": "ZINC-N-DIISONONYL DITHIOCARBAMATE", "inchikey": "YRZWCIIGZCKHBM-UHFFFAOYSA-L", "inchi": "InChI=1S/2C19H39NS2.Zn/c2*1-15(13-18(3,4)5)9-11-20(17(21)22)12-10-16(2)14-19(6,7)8;/h2*15-16H,9-14H2,1-8H3,(H,21,22);/q;;+2/p-2", "smiles": "[Zn++].CC(CCN(CCC(C)CC(C)(C)C)C([S-])=S)CC(C)(C)C.CC(CCN(CCC(C)CC(C)(C)C)C([S-])=S)CC(C)(C)C"}, {"compound_id": 3427766, "pref_name": "(S)-3-[4-(3,3-DIPHENYL-ALLYLOXY)-PHENYL]-2-ETHOXY-PROPIONIC ACID ", "inchikey": "VIZRKWWMIFWRJH-VWLOTQADSA-N", "inchi": "InChI=1S/C26H26O4/c1-2-29-25(26(27)28)19-20-13-15-23(16-14-20)30-18-17-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,25H,2,18-19H2,1H3,(H,27,28)/t25-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OCC=C(c2ccccc2)c3ccccc3)cc1)C(=O)O"}, {"compound_id": 3253663, "pref_name": "OCTANOIC ACID, 1,2-ETHANEDIYLBIS(OXY-2,1-ETHANEDIYL) ESTER", "inchikey": "YJGHMLJGPSVSLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O6/c1-3-5-7-9-11-13-21(23)27-19-17-25-15-16-26-18-20-28-22(24)14-12-10-8-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC"}, {"compound_id": 3206113, "pref_name": "3-HYDROXY-2-PHENYLACRYLONITRILE", "inchikey": "GQNBRISQKUALEP-CLFYSBASSA-N", "inchi": "InChI=1/C9H7NO/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,7,11H", "smiles": "N#CC(=CO)C=1C=CC=CC1"}, {"compound_id": 3233609, "pref_name": "4-FLUOROMETHAMPHETAMINE", "inchikey": "YCWZPIHKUYZTFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14FN/c1-8(12-2)7-9-3-5-10(11)6-4-9/h3-6,8,12H,7H2,1-2H3", "smiles": "CC(CC1=CC=C(C=C1)F)NC"}, {"compound_id": 3443180, "pref_name": "2-CYANOETHYL 5-(3-(4-(METHOXYCARBONYL)-4-PHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "BIKZTBMUBLPFDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H39N5O7/c1-23-28(30(25-11-13-27(14-12-25)39(43)44)29(24(2)37-23)32(41)46-22-7-17-35)31(40)36-18-8-19-38-20-15-34(16-21-38,33(42)45-3)26-9-5-4-6-10-26/h4-6,9-14,30,37H,7-8,15-16,18-22H2,1-3H3,(H,36,40)", "smiles": "COC(=O)C1(CCN(CCCNC(=O)C2=C(C)NC(=C(C2c3ccc(cc3)[N+](=O)[O-])C(=O)OCCC#N)C)CC1)c4ccccc4"}, {"compound_id": 3436104, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-(4-NITROPHENYL)-1,4,6,7,8,9-HEXAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "QTWUJCCPMWZOOB-SFHVURJKSA-N", "inchi": "InChI=1S/C22H24N4O4/c1-3-30-22(27)17-12(2)24-21-19(20(23)15-6-4-5-7-16(15)25-21)18(17)13-8-10-14(11-9-13)26(28)29/h8-11,18H,3-7H2,1-2H3,(H3,23,24,25)/t18-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Nc2nc3CCCCc3c(N)c2[C@H]1c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 2125058, "pref_name": "PRIMIDONE", "inchikey": "DQMZLTXERSFNPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)", "smiles": "CCC1(c2ccccc2)C(=O)NCNC1=O"}, {"compound_id": 3427156, "pref_name": "2-BUTYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID BUTYL ESTER ", "inchikey": "WCNAWENKGGEKNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32N6O2/c1-3-5-14-27-31-26-13-9-12-25(30(37)38-19-6-4-2)28(26)36(27)20-21-15-17-22(18-16-21)23-10-7-8-11-24(23)29-32-34-35-33-29/h7-13,15-18H,3-6,14,19-20H2,1-2H3,(H,32,33,34,35)", "smiles": "CCCCOC(=O)c1cccc2nc(CCCC)n(Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)c12"}, {"compound_id": 3249868, "pref_name": "3-AMINO-5-(1H-IMIDAZOL-5-YL)PENTANAMIDE", "inchikey": "CNQSLMMJABEBDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N4O/c9-6(3-8(10)13)1-2-7-4-11-5-12-7/h4-6H,1-3,9H2,(H2,10,13)(H,11,12)", "smiles": "NC(CCc1cnc[nH]1)CC(N)=O"}, {"compound_id": 3250840, "pref_name": "FURASPOR", "inchikey": "JXUMCVDPMJWGSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO4/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3", "smiles": "COCc1ccc(o1)[N+](=O)[O-]"}, {"compound_id": 3222187, "pref_name": "DIETHYL 2,2'-[METHYLENEBIS(4,1-PHENYLENEIMINO)]BIS[2-OXOACETATE]", "inchikey": "JHSMNLKVPVZMKN-UHFFFAOYSA-N", "inchi": "InChI=1/C21H22N2O6/c1-3-28-20(26)18(24)22-16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)23-19(25)21(27)29-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,24)(H,23,25)", "smiles": "O=C(OCC)C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(=O)OCC"}, {"compound_id": 3441389, "pref_name": "1-ISOPENTOXY-2-BUTOXYBENZENE", "inchikey": "LUYNFSZUOAOSNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-4-5-11-16-14-8-6-7-9-15(14)17-12-10-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3", "smiles": "CCCCOc1ccccc1OCCC(C)C"}, {"compound_id": 3239952, "pref_name": "(2-AMINO-5-NITROPHENOXY)ACETIC ACID", "inchikey": "PTWOVXXBGGTVCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O5/c9-6-2-1-5(10(13)14)3-7(6)15-4-8(11)12/h1-3H,4,9H2,(H,11,12)", "smiles": "Nc1c(OCC(=O)O)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3216737, "pref_name": "BENZENEETHANOL, 3-NITRO-", "inchikey": "PWZWTSYUZQZFKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,10H,4-5H2", "smiles": "OCCc1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3431756, "pref_name": "METHYL 1-METHYL-BETA-CARBOLINE-3-CARBOXYLATE ", "inchikey": "LIAUJQLOCLVMMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3", "smiles": "COC(=O)c1cc2c3ccccc3[nH]c2c(C)n1"}, {"compound_id": 3259202, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 5-AMINO-4-HYDROXY-3-[(1-SULFO-2-NAPHTHALENYL)AZO]-", "inchikey": "AWWNMIDVRILOPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O10S3/c21-14-9-12(34(25,26)27)7-11-8-16(35(28,29)30)18(19(24)17(11)14)23-22-15-6-5-10-3-1-2-4-13(10)20(15)36(31,32)33/h1-9,22H,21H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)/b23-18-", "smiles": "Nc1cc(cc2c1C(=O)/C(=NNc1c(c3ccccc3cc1)S(=O)(=O)O)/C(=C2)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3247487, "pref_name": "3,4,5-TRICHLOROSALICYLIC ACID", "inchikey": "LTBFHRWFTNPESC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3Cl3O3/c8-3-1-2(7(12)13)6(11)5(10)4(3)9/h1,11H,(H,12,13)", "smiles": "O=C(O)C1=CC(Cl)=C(Cl)C(Cl)=C1O"}, {"compound_id": 3239523, "pref_name": "2,3,5,6-TETRACHLOROTHIOANISOLE", "inchikey": "RHWCBXIUVHNKQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl4S/c1-12-7-5(10)3(8)2-4(9)6(7)11/h2H,1H3", "smiles": "CSc1c(Cl)c(Cl)cc(Cl)c1Cl"}, {"compound_id": 2321516, "pref_name": "TOLUENE", "inchikey": "YXFVVABEGXRONW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "Cc1ccccc1"}, {"compound_id": 3206409, "pref_name": "8-AMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENESULPHONIC ACID", "inchikey": "UEZJOQCWOFDUOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO5S/c15-9-5-1-3-7-11(9)14(17)12-8(13(7)16)4-2-6-10(12)21(18,19)20/h1-6H,15H2,(H,18,19,20)", "smiles": "Nc1cccc2c1C(=O)c1c(cccc1S(=O)(=O)O)C2=O"}, {"compound_id": 3230933, "pref_name": "ECIPRAMIDIL", "inchikey": "SDOJJWYOCLRIRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33NO5/c1-32-25-17-21(18-26(33-2)27(25)34-3)28(31)35-16-10-15-30-20-24-19-29(24,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,17-18,24,30H,10,15-16,19-20H2,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)C(=O)OCCCNCC2CC2(c3ccccc3)c4ccccc4"}, {"compound_id": 2125863, "pref_name": "ATAMESTANE", "inchikey": "PEPMWUSGRKINHX-TXTPUJOMSA-N", "inchi": "InChI=1S/C20H26O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10-11,15-17H,4-9H2,1-3H3/t15-,16-,17-,19-,20-/m0/s1", "smiles": "CC1=CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]12C"}, {"compound_id": 3426972, "pref_name": "5-((6,6-DIMETHYLHEPT-2-EN-4-YNYL)(ETHYL)AMINO)-3,4-DIHYDROQUINOLIN-2(1H)-ONE ", "inchikey": "ZIZKDDDDUBHGRJ-SOFGYWHQSA-N", "inchi": "InChI=1S/C20H26N2O/c1-5-22(15-8-6-7-14-20(2,3)4)18-11-9-10-17-16(18)12-13-19(23)21-17/h6,8-11H,5,12-13,15H2,1-4H3,(H,21,23)/b8-6+", "smiles": "CCN(C\\C=C\\C#CC(C)(C)C)c1cccc2NC(=O)CCc12"}, {"compound_id": 3245058, "pref_name": "GLYCIDYL ACRYLATE", "inchikey": "RPQRDASANLAFCM-UHFFFAOYNA-N", "inchi": "InChI=1S/C6H8O3/c1-2-6(7)9-4-5-3-8-5/h2,5H,1,3-4H2/t5-/m1/s1", "smiles": "C=CC(=O)OCC1CO1"}, {"compound_id": 3208744, "pref_name": "PREGNA-1,4-DIENE-3,20-DIONE, 6-FLUORO-11,17-DIHYDROXY-16-METHYL-21-(PHOSPHONOOXY)-, DISODIUM SALT, (6A,11\u00df,16A)-", "inchikey": "MHQJKNHAJIVSPW-ZDKQYMEBSA-N", "inchi": "InChI=1/C22H30FO8P.2Na/c1-11-6-14-13-8-16(23)15-7-12(24)4-5-20(15,2)19(13)17(25)9-21(14,3)22(11,27)18(26)10-31-32(28,29)30;;/h4-5,7,11,13-14,16-17,19,25,27H,6,8-10H2,1-3H3,(H2,28,29,30);;/q;2*+1", "smiles": "[Na+].[Na+].O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)COP(=O)(O)O)C4(C)CC(O)C32)C"}, {"compound_id": 3451111, "pref_name": "(E)-2-(2-(BENZO[D][1,3]DIOXOL-5-YL)VINYL)-4HCHROMEN-4-ONE", "inchikey": "APULSJXQJKBMJC-FNORWQNLSA-N", "inchi": "InChI=1S/C18H12O4/c19-15-10-13(22-16-4-2-1-3-14(15)16)7-5-12-6-8-17-18(9-12)21-11-20-17/h1-10H,11H2/b7-5+", "smiles": "O=C1C=C(Oc2ccccc12)\\C=C\\c3ccc4OCOc4c3"}, {"compound_id": 3236617, "pref_name": "MELUADRINE", "inchikey": "LIXBJWRFCNRAPA-NSHDSACASA-N", "inchi": "InChI=1S/C12H18ClNO2/c1-12(2,3)14-7-11(16)9-5-4-8(15)6-10(9)13/h4-6,11,14-16H,7H2,1-3H3/t11-/m0/s1", "smiles": "CC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl"}, {"compound_id": 3235157, "pref_name": "PERFLUOROVALERALDEHYDE", "inchikey": "ILSWGKFIWBVLDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5HF9O/c6-2(7,1-15)3(8,9)4(10,11)5(12,13)14/h1H", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=O"}, {"compound_id": 3236128, "pref_name": "BLUENSOMYCIN", "inchikey": "RQLDKUSQKQMFCN-AEXVNIBOSA-N", "inchi": "InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,21+/m0/s1", "smiles": "C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)OC(=O)N)O)NC(=N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O"}, {"compound_id": 3235557, "pref_name": "USNIC ACID", "inchikey": "CUCUKLJLRRAKFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3", "smiles": "CC(=O)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O"}, {"compound_id": 3207954, "pref_name": "METHYL MORPHOLINE-4-ACETATE HYDROCHLORIDE", "inchikey": "QQEFVDXETIPWFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO3.ClH/c1-10-7(9)6-8-2-4-11-5-3-8;/h2-6H2,1H3;1H", "smiles": "Cl.O=C(OC)CN1CCOCC1"}, {"compound_id": 3228706, "pref_name": "1H-IMIDAZOLE, MONOHYDROCHLORIDE", "inchikey": "LGRQUXHYJBFGTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2", "smiles": "[Cl-].[NH2+]1C=CN=C1"}, {"compound_id": 3460016, "pref_name": "(2Z,4Z)-8-METHOXY-N-PHENYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "MBUJNOOGENJZOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4OS/c1-23-15-7-8-16-12(10-15)9-13-11-19-22-18(24-17(13)21-16)20-14-5-3-2-4-6-14/h2-11H,1H3,(H,20,22)", "smiles": "COc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4ccccc4"}, {"compound_id": 3194785, "pref_name": "3-BROMO-1-PROPANOL", "inchikey": "RQFUZUMFPRMVDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7BrO/c4-2-1-3-5/h5H,1-3H2", "smiles": "OCCCBr"}, {"compound_id": 3244857, "pref_name": "4-NITRO-3-(TRIFLUOROMETHYL)BENZENETHIOL", "inchikey": "ANUSENKLRXGUHB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F3NO2S/c8-7(9,10)5-3-4(14)1-2-6(5)11(12)13/h1-3,14H", "smiles": "O=[N+]([O-])C1=CC=C(S)C=C1C(F)(F)F"}, {"compound_id": 3244329, "pref_name": "BENZENEACETIC ACID, 2-METHOXY-", "inchikey": "IVEWTCACRDEAOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)", "smiles": "COc1c(CC(=O)O)cccc1"}, {"compound_id": 3218974, "pref_name": "1,3-CYCLOHEXADIENE-1-CARBOXYLIC ACID, 2,6,6-TRIMETHYL-, ETHYL ESTER", "inchikey": "KYEZYLFPHRVFBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-7H,5,8H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)C=CCC1(C)C"}, {"compound_id": 3213381, "pref_name": "TRICHLORO(CYCLOHEXYL)SILANE", "inchikey": "SIPHWXREAZVVNS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11Cl3Si/c7-10(8,9)6-4-2-1-3-5-6/h6H,1-5H2", "smiles": "Cl[Si](Cl)(Cl)C1CCCCC1"}, {"compound_id": 3194066, "pref_name": "2,3,4,5-TETRAFLUOROBENZOIC ACID", "inchikey": "SFKRXQKJTIYUAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2F4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)", "smiles": "OC(=O)c1c(F)c(F)c(F)c(F)c1"}, {"compound_id": 3446607, "pref_name": "N-ACETYL-N-(4-(4-CYANOPHENOXY)BENZYL)-3-ISOBUTYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "FQAFNMXDVBPZEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N4O3/c1-17(2)13-21-14-24(28(4)27-21)25(31)29(18(3)30)16-20-7-11-23(12-8-20)32-22-9-5-19(15-26)6-10-22/h5-12,14,17H,13,16H2,1-4H3", "smiles": "CC(C)Cc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C)n(C)n1"}, {"compound_id": 3240917, "pref_name": "AZINPHOS-METHYL OXON", "inchikey": "NYHRHBKYEVSBHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N3O4PS/c1-16-18(15,17-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3", "smiles": "COP(=O)(OC)SCn1nnc2ccccc2c1=O"}, {"compound_id": 3436046, "pref_name": "9,9'-(1,3-PHENYLENE)BIS(3,6-DIPHENYL-3,4,5,6,7,9-HEXAHYDRO-1H-XANTHENE-1,8(2H)-DIONE)", "inchikey": "VWGQOFKAKODZTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H46O6/c57-43-25-39(33-14-5-1-6-15-33)29-47-53(43)51(54-44(58)26-40(30-48(54)61-47)34-16-7-2-8-17-34)37-22-13-23-38(24-37)52-55-45(59)27-41(35-18-9-3-10-19-35)31-49(55)62-50-32-42(28-46(60)56(50)52)36-20-11-4-12-21-36/h1-24,39-42,51-52H,25-32H2", "smiles": "O=C1CC(CC2=C1C(C3=C(CC(CC3=O)c4ccccc4)O2)c5cccc(c5)C6C7=C(CC(CC7=O)c8ccccc8)OC9=C6C(=O)CC(C9)c%10ccccc%10)c%11ccccc%11"}, {"compound_id": 3213833, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(2,4-DIMETHOXYPHENYL)-3-HYDROXY-", "inchikey": "BAROIKGEGXXQJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO4/c1-23-14-7-8-16(18(11-14)24-2)20-19(22)15-9-12-5-3-4-6-13(12)10-17(15)21/h3-11,21H,1-2H3,(H,20,22)", "smiles": "COc1ccc(NC(=O)c2c(O)cc3ccccc3c2)c(OC)c1"}, {"compound_id": 3200276, "pref_name": "ALLYL 3-PHENYLPROPIONATE", "inchikey": "XZZUAUYBSOXKLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-7H,1,8-10H2", "smiles": "C=CCOC(=O)CCc1ccccc1"}, {"compound_id": 3211060, "pref_name": "N-[(1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)ACETYL]-3-PHENYL-DL-ALANINE", "inchikey": "BAIZNEMAFFNNOX-HNNXBMFYSA-N", "inchi": "InChI=1/C19H16N2O5/c22-16(20-15(19(25)26)10-12-6-2-1-3-7-12)11-21-17(23)13-8-4-5-9-14(13)18(21)24/h1-9,15H,10-11H2,(H,20,22)(H,25,26)", "smiles": "O=C(O)C(NC(=O)CN1C(=O)C=2C=CC=CC2C1=O)CC=3C=CC=CC3"}, {"compound_id": 3452213, "pref_name": "N-(5-FLUOROPYRIDIN-2-YL)-2-[(S)-1-[(R)-2-[(N-HYDROXYFORMAMIDO)METHYL]HEXANAMIDO]-2-METHYLPROPYL]OXAZOLE-4-CARBOXAMIDE", "inchikey": "UHGWNJGWPSDAIH-KDOFPFPSSA-N", "inchi": "InChI=1S/C21H28FN5O5/c1-4-5-6-14(10-27(31)12-28)19(29)26-18(13(2)3)21-24-16(11-32-21)20(30)25-17-8-7-15(22)9-23-17/h7-9,11-14,18,31H,4-6,10H2,1-3H3,(H,26,29)(H,23,25,30)/t14-,18+/m1/s1", "smiles": "CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)c1occ(n1)C(=O)Nc2ccc(F)cn2"}, {"compound_id": 3220237, "pref_name": "NEOHESPERIDIN", "inchikey": "ARGKVCXINMKCAZ-UZRWAPQLSA-N", "inchi": "InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1", "smiles": "CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O"}, {"compound_id": 3445623, "pref_name": "7-(2-(2'-HYDROXYETHYLAMINO)ETHOXY)-5-HYDROXY-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "ACSSTMARLRNEGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO5/c21-8-6-20-7-9-24-14-10-15(22)19-16(23)12-17(25-18(19)11-14)13-4-2-1-3-5-13/h1-5,10-12,20-22H,6-9H2", "smiles": "OCCNCCOc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3220980, "pref_name": "3,6-BIS[2-(METHYLTHIO)ETHYL]PIPERAZINE-2,5-DIONE", "inchikey": "VSOISORJHNBTCV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18N2O2S2/c1-15-5-3-7-9(13)12-8(4-6-16-2)10(14)11-7/h7-8H,3-6H2,1-2H3,(H,11,14)(H,12,13)", "smiles": "O=C1NC(C(=O)NC1CCSC)CCSC"}, {"compound_id": 3258261, "pref_name": "5-BENZYLOXYGRAMINE", "inchikey": "POTVAILTNPOQJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-9-8-16(10-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3", "smiles": "C[NH+](C)Cc1c[nH]c2c1cc(OCc1ccccc1)cc2"}, {"compound_id": 2124654, "pref_name": "METIPRANOLOL HYDROCHLORIDE", "inchikey": "BLWNYSZZZWQCKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H", "smiles": "CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C.Cl"}, {"compound_id": 3211946, "pref_name": "BUTANOIC ACID, 3-HYDROXY-", "inchikey": "WHBMMWSBFZVSSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)", "smiles": "CC(CC(=O)O)O"}, {"compound_id": 3446843, "pref_name": "2-HYDROXY-3-(1,1-DIMETHYLALLYL-1,4-NAPHTHOQUINONE)", "inchikey": "NKUYBNCXFLAOEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-4-15(2,3)11-12(16)9-7-5-6-8-10(9)13(17)14(11)18/h4-8,18H,1H2,2-3H3", "smiles": "CC(C)(C=C)C1=C(O)C(=O)c2ccccc2C1=O"}, {"compound_id": 3441404, "pref_name": "1,2-DIPROPOXYBENZENE", "inchikey": "XUIKECLBCZBUCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-3-9-13-11-7-5-6-8-12(11)14-10-4-2/h5-8H,3-4,9-10H2,1-2H3", "smiles": "CCCOc1ccccc1OCCC"}, {"compound_id": 3450824, "pref_name": "2-(4-CHLORO-5-(CYCLOPENTYLOXY)-2-FLUOROPHENYL)-4,5,6,7-TETRAHYDROBENZO[D]ISOTHIAZOL-3(2H)-ONE", "inchikey": "RJJNQTSISNCWOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClFNO2S/c19-13-9-14(20)15(10-16(13)23-11-5-1-2-6-11)21-18(22)12-7-3-4-8-17(12)24-21/h9-11H,1-8H2", "smiles": "Fc1cc(Cl)c(OC2CCCC2)cc1N3SC4=C(CCCC4)C3=O"}, {"compound_id": 3243441, "pref_name": "4-HYDROXYRETINOIC ACID", "inchikey": "KGUMXGDKXYTTEY-FRCNGJHJSA-N", "inchi": "InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+", "smiles": "C/C(=CC=CC(=CC(=O)O)C)/C=C/C1=C(C)C(CCC1(C)C)O"}, {"compound_id": 3197725, "pref_name": "TETRASODIUM 7,7'-[UREYLENEBIS[(2-METHYL-P-PHENYLENE)AZO]]DINAPHTHALENE-1,3-DISULPHONATE", "inchikey": "GHTAXKMDMSJLJR-UHFFFAOYSA-J", "inchi": "InChI=1/C35H28N6O13S4.4Na/c1-19-11-23(38-40-25-5-3-21-13-27(55(43,44)45)17-33(29(21)15-25)57(49,50)51)7-9-31(19)36-35(42)37-32-10-8-24(12-20(32)2)39-41-26-6-4-22-14-28(56(46,47)48)18-34(30(22)16-26)58(52,53)54;;;;/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C3C=C(C=C(C3=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1C)NC4=CC=C(N=NC5=CC=C6C=C(C=C(C6=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C4C"}, {"compound_id": 3206710, "pref_name": "XYLAZINE HYDROCHLORIDE", "inchikey": "QYEFBJRXKKSABU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2S.ClH/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12;/h3,5-6H,4,7-8H2,1-2H3,(H,13,14);1H", "smiles": "Cl.CC1=CC=CC(C)=C1NC1=NCCCS1"}, {"compound_id": 3441651, "pref_name": "4-CHLORO-BENZENESULFONIC ACID 2-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER", "inchikey": "MFISGHUVLBXDHR-JZVMGXJFSA-N", "inchi": "InChI=1S/C35H30Cl2O11S/c1-41-29-12-20(13-30(42-2)33(29)43-3)31-23-14-27-28(47-18-46-27)15-24(23)32(25-17-45-34(38)35(25,31)37)44-16-19-6-4-5-7-26(19)48-49(39,40)22-10-8-21(36)9-11-22/h4-15,25,31-32H,16-18H2,1-3H3/t25-,31-,32+,35-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccccc5OS(=O)(=O)c6ccc(Cl)cc6)[C@H]7COC(=O)[C@]27Cl"}, {"compound_id": 3245251, "pref_name": "ACETAMIDE, N-(2-METHOXY-4-NITROPHENYL)-", "inchikey": "DQWRNQKJPNUTPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O4/c1-6(12)10-8-4-3-7(11(13)14)5-9(8)15-2/h3-5H,1-2H3,(H,10,12)", "smiles": "COc1c(NC(=O)C)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3209466, "pref_name": "5-OCTYLPYRIMIDINE-2,4,6-TRIAMINE", "inchikey": "HZGBHPCFGGQKLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23N5/c1-2-3-4-5-6-7-8-9-10(13)16-12(15)17-11(9)14/h2-8H2,1H3,(H6,13,14,15,16,17)", "smiles": "CCCCCCCCc1c(N)nc(N)nc1N"}, {"compound_id": 2123938, "pref_name": "ETHYLESTRENOL", "inchikey": "AOXRBFRFYPMWLR-XGXHKTLJSA-N", "inchi": "InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1", "smiles": "CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C"}, {"compound_id": 3243949, "pref_name": "HEXYLTRIMETHOXYSILANE", "inchikey": "CZWLNMOIEMTDJY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H22O3Si/c1-5-6-7-8-9-13(10-2,11-3)12-4/h5-9H2,1-4H3", "smiles": "O(C)[Si](OC)(OC)CCCCCC"}, {"compound_id": 3248453, "pref_name": "M-(CHLOROMETHYL)ANISOLE", "inchikey": "VGISFWWEOGVMED-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3", "smiles": "COc1cccc(CCl)c1"}, {"compound_id": 3259876, "pref_name": "ZINTEROL", "inchikey": "LVNUBJDWJFOMKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2O4S.ClH/c1-19(2,12-14-7-5-4-6-8-14)20-13-18(23)15-9-10-17(22)16(11-15)21-26(3,24)25;/h4-11,18,20-23H,12-13H2,1-3H3;1H", "smiles": "Cl.CC(C)(Cc1ccccc1)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1"}, {"compound_id": 3436155, "pref_name": "2-(2-CHLOROPHENYL)-7-((4-METHYLPIPERAZIN-1-YL)METHYL)-4H-CHROMEN-4-ONE", "inchikey": "AOYQTODNYHORER-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O2/c1-23-8-10-24(11-9-23)14-15-6-7-17-19(25)13-21(26-20(17)12-15)16-4-2-3-5-18(16)22/h2-7,12-13H,8-11,14H2,1H3", "smiles": "CN1CCN(Cc2ccc3C(=O)C=C(Oc3c2)c4ccccc4Cl)CC1"}, {"compound_id": 3219847, "pref_name": "4-THIAZOLIDINONE, 5-(1-METHYL-2(1H)-PYRIDINYLIDENE)-3-(2-PROPENYL)-2-THIOXO-", "inchikey": "OSDPOVMRUCMJBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2OS2/c1-3-7-14-11(15)10(17-12(14)16)9-6-4-5-8-13(9)2/h3-6,8H,1,7H2,2H3/b10-9-", "smiles": "Cn1cccc/c/1=C1/SC(=S)N(CC=C)C1=O"}, {"compound_id": 3242293, "pref_name": "LEVOPHACETOPERANE", "inchikey": "BKPLVPRTTWIDNL-KBPBESRZSA-N", "inchi": "InChI=1S/C14H19NO2/c1-11(16)17-14(12-7-3-2-4-8-12)13-9-5-6-10-15-13/h2-4,7-8,13-15H,5-6,9-10H2,1H3/t13-,14-/m0/s1", "smiles": "CC(=O)O[C@H]([C@@H]1CCCCN1)C1=CC=CC=C1"}, {"compound_id": 3219541, "pref_name": "BIS(3-CYCLOPENTADIENYL)DICHLOROZIRCONIUM", "inchikey": "AWLIVPBWHCIJTK-UHFFFAOYSA-L", "inchi": "InChI=1/2C5H5.2ClH.Zr/c2*1-2-4-5-3-1;;;/h2*1-2,5H,3H2;2*1H;/q;;;;+2/p-2/rC10H10Cl2Zr/c11-13(12,9-5-1-2-6-9)10-7-3-4-8-10/h1,3,5-8H,2,4H2", "smiles": "Cl[Zr](Cl)(C1=CCC=C1)C2=CCC=C2"}, {"compound_id": 2319863, "pref_name": "SEPETAPROST", "inchikey": "BKVUSNOUTQMSBE-XCMGCKIWSA-N", "inchi": "InChI=1S/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3/b10-8+/t17-,19+,20+,21+,23+,24-/m0/s1", "smiles": "CC(C)OC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cc(F)ccc3F)[C@H](O)C[C@@H]2OC1"}, {"compound_id": 3438950, "pref_name": 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"InChI=1S/C13H13N2/c1-14-8-7-11-10-5-3-4-6-12(10)15(2)13(11)9-14/h3-9H,1-2H3/q+1", "smiles": "CN1C2=C[N+](C)=CC=C2C2=C1C=CC=C2"}, {"compound_id": 3195352, "pref_name": "3,7-DIMETHYL-2,6-OCTADIENYL 2,3-DIMETHYLCROTONATE", "inchikey": "GLMOJOJHHPDUHX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O2/c1-12(2)8-7-9-14(5)10-11-18-16(17)15(6)13(3)4/h8,10H,7,9,11H2,1-6H3", "smiles": "O=C(OCC=C(C)CCC=C(C)C)C(=C(C)C)C"}, {"compound_id": 3426555, "pref_name": "(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(3-CARBOXY-2,2-DIMETHYLPROPANOYLOXY)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID ", "inchikey": "JQTXXLPQZJUCSQ-WRFMNRASSA-N", "inchi": "InChI=1S/C36H58O6/c1-21(2)22-12-17-36(29(39)40)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-30(41)31(3,4)20-27(37)38)32(5,6)24(33)13-16-35(25,34)9/h21-26,28H,10-20H2,1-9H3,(H,37,38)(H,39,40)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O"}, {"compound_id": 3260881, "pref_name": "SELENOINOSINE", "inchikey": "MXLAAGNIPFEHEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O4Se/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)", "smiles": "OCC1OC(C(O)C1O)n2cnc3c([Se])ncnc23;OCC1OC(C(O)C1O)n1cnc2c([SeH])ncnc12;OCC1OC(C(O)C1O)n2cnc3c([SeH])ncnc23"}, {"compound_id": 3258018, "pref_name": "4-[(2-HYDROXY-1-NAPHTHYL)AZO]-M-TOLUENESULPHONIC ACID", "inchikey": "XAWKEKKJKHHMHE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N2O4S/c1-11-6-8-14(16(10-11)24(21,22)23)18-19-17-13-5-3-2-4-12(13)7-9-15(17)20/h2-10,20H,1H3,(H,21,22,23)", "smiles": "O=S(=O)(O)C1=CC(=CC=C1N=NC2=C(O)C=CC=3C=CC=CC32)C"}, {"compound_id": 3258057, "pref_name": "3-[(6-METHYLHEPTYL)OXY]-1-PROPANAMINE3D 3-[(6-METHYLHEPTYL)OXY]-1-PROPANAMINE", "inchikey": "WNESQTLZVOTCIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H25NO/c1-11(2)7-4-3-5-9-13-10-6-8-12/h11H,3-10,12H2,1-2H3", "smiles": "CC(C)CCCCCOCCCN"}, {"compound_id": 3252014, "pref_name": "ETHYL 3-[4-[BIS[2-(BENZOYLOXY)ETHYL]AMINO]PHENYL]-2,3-DICYANOPROPIONATE", "inchikey": "RBSBTQHUNDPDQR-UHFFFAOYSA-N", "inchi": "InChI=1/C31H29N3O6/c1-2-38-31(37)28(22-33)27(21-32)23-13-15-26(16-14-23)34(17-19-39-29(35)24-9-5-3-6-10-24)18-20-40-30(36)25-11-7-4-8-12-25/h3-16,27-28H,2,17-20H2,1H3", "smiles": "N#CC(C(=O)OCC)C(C#N)C1=CC=C(C=C1)N(CCOC(=O)C=2C=CC=CC2)CCOC(=O)C=3C=CC=CC3"}, {"compound_id": 3235546, "pref_name": "BICYCLO[3.1.1]HEPTAN-3-OL, 2,6,6-TRIMETHYL-, [1R-(1\u0391,2\u0391,3\u0392,5\u0391)]-", "inchikey": "REPVLJRCJUVQFA-MAUMQABQSA-N", "inchi": "InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7-,8+,9-/m0/s1", "smiles": "CC1C(O)CC2CC1C2(C)C"}, {"compound_id": 3196237, "pref_name": "WEB 2086", "inchikey": "JGPJQFOROWSRRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3", "smiles": "Cc1nnc2CN=C(c3ccccc3Cl)c4cc(CCC(=O)N5CCOCC5)sc4n12"}, {"compound_id": 3242747, "pref_name": "ISO-C13 ALCOHOL, 4 EO", "inchikey": "UGACAUHAJMYAFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44O5/c1-21(2)11-9-7-5-3-4-6-8-10-13-23-15-17-25-19-20-26-18-16-24-14-12-22/h21-22H,3-20H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3216831, "pref_name": "1,2,11,12-TETRAHYDROXY-11,20-EPOXYPICRAS-3-EN-16-ONE (CHAPARRINE)", "inchikey": "SYRCAVSNPCUQCQ-ZKNGBWAJSA-N", "inchi": "InChI=1S/C20H28O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-13,15-17,21,23-25H,5-7H2,1-3H3", "smiles": "C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=C[C@@H]([C@H]5O)O)C)C)O"}, {"compound_id": 3444782, "pref_name": "ETHYL 2-(3-(4-CHLORO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)ACETATE", "inchikey": "HCMGXJYVFIJKKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN4O3/c1-4-21-12(20)7-17-11(19)6-5-10(16-17)18-9(3)13(14)8(2)15-18/h5-6H,4,7H2,1-3H3", "smiles": "CCOC(=O)CN1N=C(C=CC1=O)n2nc(C)c(Cl)c2C"}, {"compound_id": 3236563, "pref_name": "5-AMINO-8-ANILINONAPHTHALENE-1-SULPHONIC ACID", "inchikey": "FYTSYYSQBOPRFL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14N2O3S/c17-13-9-10-14(18-11-5-2-1-3-6-11)16-12(13)7-4-8-15(16)22(19,20)21/h1-10,18H,17H2,(H,19,20,21)", "smiles": "O=S(=O)(O)C1=CC=CC2=C(N)C=CC(NC=3C=CC=CC3)=C21"}, {"compound_id": 3256617, "pref_name": "C12, 4 EO CARBOXYMETHYLATED ACID", "inchikey": "VXWLNXGYIWKCDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-13-14-24-15-16-25-17-18-26-19-20(21)22/h2-19H2,1H3,(H,21,22)", "smiles": "O=C(O)COCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3434188, "pref_name": "2,5-DIMETHOXY-3-PENTYLCYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "YJEYKGYXRULVGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O4/c1-4-5-6-7-9-12(15)11(16-2)8-10(14)13(9)17-3/h8H,4-7H2,1-3H3", "smiles": "CCCCCC1=C(OC)C(=O)C=C(OC)C1=O"}, {"compound_id": 3458533, "pref_name": "1-BUTOXY-5-METHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "OLNIBSNXJOAFLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3S/c1-3-4-10-20-17-14(11(2)13(18)16-15(17)19)21-12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H,16,18,19)", "smiles": "CCCCON1C(=O)NC(=O)C(=C1Sc2ccccc2)C"}, {"compound_id": 3257516, "pref_name": "2,2-DIMETHYL-1,3-PROPANEDIYL BIS(2-HEXYLDECANOATE)", "inchikey": "GZDPBJOBIHEIJR-UHFFFAOYSA-N", "inchi": "InChI=1/C37H72O4/c1-7-11-15-19-21-25-29-33(27-23-17-13-9-3)35(38)40-31-37(5,6)32-41-36(39)34(28-24-18-14-10-4)30-26-22-20-16-12-8-2/h33-34H,7-32H2,1-6H3", "smiles": "O=C(OCC(C)(C)COC(=O)C(CCCCCC)CCCCCCCC)C(CCCCCC)CCCCCCCC"}, {"compound_id": 3210702, "pref_name": "1-METHYL 3-PHENYL-N-(N-((PHENYLMETHOXY)CARBONYL)-L-BETA-ASPARTYL)-L-ALANINATE", "inchikey": "CLVVEIINFJLFNK-ROUUACIJSA-N", "inchi": "InChI=1S/C22H24N2O7/c1-30-21(28)18(12-15-8-4-2-5-9-15)23-19(25)13-17(20(26)27)24-22(29)31-14-16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,23,25)(H,24,29)(H,26,27)/t17-,18-/m0/s1", "smiles": "COC(=O)C(Cc1ccccc1)NC(=O)CC(NC(=O)OCc1ccccc1)C(=O)O"}, {"compound_id": 3440734, "pref_name": "2-(5-(2-(1,3-DIMETHOXY-3-OXOPROP-1-EN-2-YL)BENZYLOXY)-1-METHYL-1H-PYRAZOL-3-YL)PHENYL 4-FLUOROBENZOATE", "inchikey": "BQBCQLNHNZUJJG-HKOYGPOVSA-N", "inchi": "InChI=1S/C29H25FN2O6/c1-32-27(37-17-20-8-4-5-9-22(20)24(18-35-2)29(34)36-3)16-25(31-32)23-10-6-7-11-26(23)38-28(33)19-12-14-21(30)15-13-19/h4-16,18H,17H2,1-3H3/b24-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccccc3OC(=O)c4ccc(F)cc4"}, {"compound_id": 3248908, "pref_name": "BUTYROPHENONE, 5'-METHYL-3',3'''-METHYLENEBIS(2',6'-DIHYDROXY-4'-METHOXY- (PHLORASPIDINOL)", "inchikey": "ABJZJBCLEZJOTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30O8/c1-6-8-15(25)19-17(27)11-18(31-4)13(22(19)29)10-14-23(30)20(16(26)9-7-2)21(28)12(3)24(14)32-5/h11,27-30H,6-10H2,1-5H3", "smiles": "CCCC(=O)C1=C(O)C(CC2=C(OC)C(C)=C(O)C(C(=O)CCC)=C2O)=C(OC)C=C1O"}, {"compound_id": 3216316, "pref_name": "PENTAHYDROSQUALENE", "inchikey": "WTFIBNFIISRGHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h13,23,25-30H,9-12,14-22,24H2,1-8H3", "smiles": "CC(C)CCCC(C)CCCC(C)CCCCC(C)CC=CC(C)CCCC(C)C"}, {"compound_id": 3221228, "pref_name": "C.I. ACID RED 337", "inchikey": "GVCNKWIFAPJNDM-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H12F3N3O4S/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16/h1-8,24H,21H2,(H,25,26,27)/b23-22+", "smiles": "[Na+].Nc1ccc2cc(cc(O)c2c1N=Nc1c(cccc1)C(F)(F)F)S(=O)(=O)O"}, {"compound_id": 3201067, "pref_name": "(3\u00df,5A)-3-[(6-O-\u00df-D-GLUCOPYRANOSYL-\u00df-D-GLUCOPYRANOSYL)OXY]-14-HYDROXYCARD-20(22)-ENOLIDE", "inchikey": "COIUWGNHAYDCDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C35H54O14/c1-33-8-5-18(47-32-30(43)28(41)26(39)23(49-32)15-46-31-29(42)27(40)25(38)22(13-36)48-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(37)45-14-16/h11,17-23,25-32,36,38-44H,3-10,12-15H2,1-2H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC5(C)C4CCC23C"}, {"compound_id": 3429962, "pref_name": "ETHYL 5-AMINO-4-(4-METHOXYPHENYL)-2-METHYL-7,8-DIHYDRO-6H-CYCLOPENTA[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "MSJWVNXGWADMLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O3/c1-4-28-22(26)17-12(2)24-21-19(20(23)15-6-5-7-16(15)25-21)18(17)13-8-10-14(27-3)11-9-13/h8-11H,4-7H2,1-3H3,(H2,23,24,25)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCc3c(N)c2c1c4ccc(OC)cc4"}, {"compound_id": 3240276, "pref_name": "4-METHOXY-N-(4-METHOXYPHENYL)-M-TOLUIDINE", "inchikey": "RSMQZCBRDKTDEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO2/c1-11-10-13(6-9-15(11)18-3)16-12-4-7-14(17-2)8-5-12/h4-10,16H,1-3H3", "smiles": "COc1ccc(Nc2cc(C)c(OC)cc2)cc1"}, {"compound_id": 3234681, "pref_name": "DISODIUM 5-[[2,4-DIHYDROXY-3-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]-2-(PHENYLAMINO)BENZENESULPHONATE", "inchikey": "KRSCOXHGZVUQFH-UHFFFAOYSA-L", "inchi": "InChI=1/C24H19N5O8S2.2Na/c30-21-13-12-20(24(31)23(21)29-26-16-6-9-18(10-7-16)38(32,33)34)28-27-17-8-11-19(22(14-17)39(35,36)37)25-15-4-2-1-3-5-15;;/h1-14,25,30-31H,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C(O)=CC=C(N=NC3=CC=C(NC=4C=CC=CC4)C(=C3)S(=O)(=O)[O-])C2O)C=C1"}, {"compound_id": 3456288, "pref_name": "2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANAMIDE", "inchikey": "HTZSEAUSXGCDSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12Cl2N2O3/c1-8(13(17)19)20-10-2-4-11(5-3-10)21-14-12(16)6-9(15)7-18-14/h2-8H,1H3,(H2,17,19)", "smiles": "CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N"}, {"compound_id": 3262360, "pref_name": "OXANAMIDE", "inchikey": "WBLPIVIXQOFTPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO2/c1-3-5-6-8(4-2,11-6)7(9)10/h6H,3-5H2,1-2H3,(H2,9,10)", "smiles": "CCCC1OC1(CC)C(N)=O"}, {"compound_id": 3200086, "pref_name": "PHOSPHONIC ACID, [3-[ETHYL[(HEPTADECAFLUOROOCTYL)SULFONYL]AMINO]PROPYL]-", "inchikey": "INHFWJVSNWHLSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13F17NO5PS/c1-2-31(4-3-5-37(32,33)34)38(35,36)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2-5H2,1H3,(H2,32,33,34)", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC[P](=O)(O)O)C"}, {"compound_id": 3231198, "pref_name": 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CINNAMATE", "inchikey": "KBEBGUQPQBELIU-CMDGGOBGSA-N", "inchi": "InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+", "smiles": "CCOC(=O)C=Cc1ccccc1"}, {"compound_id": 3193799, "pref_name": "ISODECYL DIPHENYL PHOSPHATE", "inchikey": "RYUJRXVZSJCHDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31O4P/c1-20(2)14-8-4-3-5-13-19-24-27(23,25-21-15-9-6-10-16-21)26-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3", "smiles": "CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3249136, "pref_name": "N-[5-[BIS(2-HYDROXYETHYL)AMINO]-2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-4-ETHOXYPHENYL]ACETAMIDE", "inchikey": "CZRLMQSJSAOTOP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23BrN6O8/c1-3-35-19-11-16(15(22-12(2)30)10-17(19)25(4-6-28)5-7-29)23-24-20-14(21)8-13(26(31)32)9-18(20)27(33)34/h8-11,28-29H,3-7H2,1-2H3,(H,22,30)", "smiles": "O=C(NC=1C=C(C(OCC)=CC1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CCO)CCO)C"}, {"compound_id": 3224564, "pref_name": "3,7-DIMETHYL-3-VINYLOCT-6-ENAL", "inchikey": "PMJQBPUSPGTQQL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O/c1-5-12(4,9-10-13)8-6-7-11(2)3/h5,7,10H,1,6,8-9H2,2-4H3", "smiles": "O=CCC(C=C)(C)CCC=C(C)C"}, {"compound_id": 3450044, "pref_name": "1,3,4,5-TETRA-O-ACETYL-2-DEOXY-2-NETHYLAMINO-D-GLUCOSE", "inchikey": "ASSAMXNPWNNINR-XIHUBIEQSA-N", "inchi": "InChI=1S/C16H25NO9/c1-6-17-13-15(24-10(4)20)14(23-9(3)19)12(7-22-8(2)18)26-16(13)25-11(5)21/h12-17H,6-7H2,1-5H3/t12-,13-,14-,15-,16?/m1/s1", "smiles": "CCN[C@H]1C(OC(=O)C)O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C"}, {"compound_id": 3234701, "pref_name": "RANITIDINE MET 13 -507", "inchikey": "UORBGRWOHILNMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31ClN4O10S/c1-21-12(6-23(31)32)22-13(25)9-35-8-11-5-4-10(33-11)7-24(2,3,20)18-16(28)14(26)15(27)17(34-18)19(29)30/h4-6,13-18,21-22,25-28H,7-9H2,1-3H3,(H,29,30)", "smiles": "S(Cc1oc(CN(C2C(C(C(C(O2)C(O)=O)O)O)O)(C)(Cl)C)cc1)CC(NC(NC)=CN(=O)=O)O"}, {"compound_id": 3242167, "pref_name": "2,4,6-TRICHLORO-3-{2-[(1H-IMIDAZOLE-1-CARBONYL)(PROPYL)AMINO]ETHOXY}PHENYL HYDROGEN SULFATE", "inchikey": "AGQNYUSTLRWZPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16Cl3N3O6S/c1-2-4-20(15(22)21-5-3-19-9-21)6-7-26-13-10(16)8-11(17)14(12(13)18)27-28(23,24)25/h3,5,8-9H,2,4,6-7H2,1H3,(H,23,24,25)", "smiles": "CCCN(CCOC1=C(Cl)C=C(Cl)C(OS(O)(=O)=O)=C1Cl)C(=O)N1C=CN=C1"}, {"compound_id": 3210447, "pref_name": "(1R)-2-(BENZYLAMINO)-1-[(2S)-6-FLUORO-3,4-DIHYDRO-2H-CHROMEN-2-YL]ETHANOL", "inchikey": "UWHPUMRASBVSQY-AEFFLSMTSA-N", "inchi": "InChI=1S/C18H20FNO2/c19-15-7-9-17-14(10-15)6-8-18(22-17)16(21)12-20-11-13-4-2-1-3-5-13/h1-5,7,9-10,16,18,20-21H,6,8,11-12H2/t16-,18+/m1/s1", "smiles": "O[C@H](CNCc1ccccc1)[C@@H]1CCc2cc(F)ccc2O1"}, {"compound_id": 3219146, "pref_name": "3-HEXYL-4-HYDROXY-6-UNDECYL-5,6-DIHYDRO-2H-PYRAN-2-ONE", "inchikey": "BLXCWAINNUGTQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19,23H,3-18H2,1-2H3", "smiles": "CCCCCCCCCCCC1CC(O)=C(CCCCCC)C(=O)O1"}, {"compound_id": 3193849, "pref_name": "3-THIOPHENEACETIC ACID", "inchikey": "RCNOGGGBSSVMAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)", "smiles": "OC(=O)Cc1cscc1"}, {"compound_id": 3442403, "pref_name": "4-ALLYL-7-FLUORO-6-(4-OXO-7-PROPYL-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "NTJGDFYUYRIVJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17FN6O3/c1-3-5-23-14-8-13(12(19)7-15(14)28-10-16(23)26)25-18(27)11-9-20-24(6-4-2)17(11)21-22-25/h3,7-9H,1,4-6,10H2,2H3", "smiles": "CCCn1ncc2C(=O)N(N=Nc12)c3cc4N(CC=C)C(=O)COc4cc3F"}, {"compound_id": 3439418, "pref_name": "N-[5-BENZYLIDENE-2-(4-METHOXY-PHENYL)-4-OXO-THIAZOLIDIN-3-YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "BIQPTHWQFLPMQI-OOAXWGSJSA-N", "inchi": "InChI=1S/C30H24N2O3S/c1-35-26-18-16-25(17-19-26)30-32(29(34)27(36-30)20-21-8-4-2-5-9-21)31-28(33)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-20,30H,1H3,(H,31,33)/b27-20-", "smiles": "COc1ccc(cc1)C2S\\C(=C/c3ccccc3)\\C(=O)N2NC(=O)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3243713, "pref_name": "3-(1-NAPHTHYL)ACRYLIC ACID", "inchikey": "WPXMLUUYWNHQOR-CMDGGOBGSA-N", "inchi": "InChI=1/C13H10O2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9H,(H,14,15)", "smiles": "O=C(O)C=CC1=CC=CC=2C=CC=CC21"}, {"compound_id": 3200037, "pref_name": "DICHLOROACETALDEHYDE", "inchikey": "NWQWQKUXRJYXFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H", "smiles": "ClC(Cl)C=O"}, {"compound_id": 3441747, "pref_name": "AMINO(2-FLUOROPHENYL)METHYLPHOSPHONIC ACID", "inchikey": "VHUJNJPWVLFIFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9FNO3P/c8-6-4-2-1-3-5(6)7(9)13(10,11)12/h1-4,7H,9H2,(H2,10,11,12)", "smiles": "NC(c1ccccc1F)P(=O)(O)O"}, {"compound_id": 2123683, "pref_name": "DICHLORPHENAMIDE", "inchikey": "GJQPMPFPNINLKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)", "smiles": "NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1"}, {"compound_id": 3208660, "pref_name": "VIROXIME", "inchikey": "FHIUBPFXIOFAQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O3S/c1-11(2)25(23,24)21-15-10-13(8-9-14(15)19-17(21)18)16(20-22)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H2,18,19)", "smiles": "CC(C)[S](=O)(=O)n1c(N)nc2ccc(cc12)C(=N/O)c3ccccc3;CC(C)[S](=O)(=O)n1c(N)nc2ccc(cc12)C(=NO)c3ccccc3"}, {"compound_id": 3251626, "pref_name": "6-ETHOXY-7-METHYL-1-PENTYLBICYCLO[3.2.0]HEPTAN-2-ONE", "inchikey": "GDKZYNYQEYOOFW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-4-6-7-10-15-11(3)14(17-5-2)12(15)8-9-13(15)16/h11-12,14H,4-10H2,1-3H3", "smiles": "O=C1CCC2C(OCC)C(C)C12CCCCC"}, {"compound_id": 3207433, "pref_name": "5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL [3-(TRIETHOXYSILYL)PROPYL]CARBAMATE", "inchikey": "RZTQENQVQRHAHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H41NO5Si/c1-7-23-27(24-8-2,25-9-3)14-10-13-21-20(22)26-19-15-17(6)11-12-18(19)16(4)5/h16-19H,7-15H2,1-6H3,(H,21,22)", "smiles": "O=C(OC1CC(C)CCC1C(C)C)NCCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3223299, "pref_name": "DISODIUM 6-ACETAMIDO-4-HYDROXY-3-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "CLTZJLLPARNKJU-UHFFFAOYSA-L", "inchi": "InChI=1/C20H19N3O11S3.2Na/c1-12(24)21-14-6-5-13-9-18(36(28,29)30)19(20(25)17(13)11-14)23-22-15-3-2-4-16(10-15)35(26,27)8-7-34-37(31,32)33;;/h2-6,9-11,25H,7-8H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C2C=C(C(N=NC3=CC=CC(=C3)S(=O)(=O)CCOS(=O)(=O)[O-])=C(O)C2=C1)S(=O)(=O)[O-])C"}, {"compound_id": 2126080, "pref_name": "BROMAZEPAM", "inchikey": "VMIYHDSEFNYJSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)", "smiles": "O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1"}, {"compound_id": 3226060, "pref_name": "PICOXYSTROBIN METABOLITE 8", "inchikey": "SCASTWHLUHBICN-UHFFFAOYSA-N", "smiles": "OC(=O)C1=CC=CC=C1COC1=NC(=CC=C1)C(F)(F)F"}, {"compound_id": 3217651, "pref_name": "3,6-BIS(DIMETHYLAMINO)XANTHYLIUM CHLORIDE", "inchikey": "INCIMLINXXICKS-UHFFFAOYSA-M", "inchi": "InChI=1/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].[O+]=1C=2C=C(C=CC2C=C3C=CC(=CC13)N(C)C)N(C)C"}, {"compound_id": 3207604, "pref_name": "(2S)-CHLOROPROPANOIC ACID", "inchikey": "GAWAYYRQGQZKCR-REOHCLBHSA-N", "inchi": "InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1", "smiles": "C[C@H](Cl)C(O)=O"}, {"compound_id": 3435474, "pref_name": "ETHYL 2-(6-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-7-FLUORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)ACETATE", "inchikey": "FHWMURZVXMDKAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN2O6/c1-2-28-18(25)9-22-15-8-14(13(21)7-16(15)29-10-17(22)24)23-19(26)11-5-3-4-6-12(11)20(23)27/h7-8H,2-6,9-10H2,1H3", "smiles": "CCOC(=O)CN1C(=O)COc2cc(F)c(cc12)N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3193958, "pref_name": "O-(ALLYLOXY)PHENOL", "inchikey": "FNEJKCGACRPXBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6,10H,1,7H2", "smiles": "Oc1c(OCC=C)cccc1"}, {"compound_id": 3204216, "pref_name": "PYRIDINE, 2-ETHENYL-6-METHYL-", "inchikey": "VMWGBWNAHAUQIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N/c1-3-8-6-4-5-7(2)9-8/h3-6H,1H2,2H3", "smiles": "Cc1cccc(C=C)n1"}, {"compound_id": 3201328, "pref_name": "3,6-DIMETHOXY-4-SULFANILAMIDOPYRIDAZINE", "inchikey": "HSPPDULLZBLHRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O4S/c1-19-11-7-10(12(20-2)15-14-11)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,16)", "smiles": "COc1cc(N[S](=O)(=O)c2ccc(N)cc2)c(OC)nn1"}, {"compound_id": 3198643, "pref_name": "N-(HYDROXYMETHYL)-N-PENTYLNITROUS AMIDE", "inchikey": "XPHGMIGPAFBTSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O2/c1-2-3-4-5-8(6-9)7-10/h9H,2-6H2,1H3", "smiles": "CCCCCN(CO)N=O"}, {"compound_id": 3214137, "pref_name": "N-[2-(4-OXO-4H-3,1-BENZOXAZIN-2-YL)PHENYL]-P-TOLUENESULPHONAMIDE", "inchikey": "LIVHLIWSCIZRJU-UHFFFAOYSA-N", "inchi": "InChI=1/C21H16N2O4S/c1-14-10-12-15(13-11-14)28(25,26)23-19-9-5-2-6-16(19)20-22-18-8-4-3-7-17(18)21(24)27-20/h2-13,23H,1H3", "smiles": "O=C1OC(=NC=2C=CC=CC12)C=3C=CC=CC3NS(=O)(=O)C4=CC=C(C=C4)C"}, {"compound_id": 3239621, "pref_name": "(R*,R*)-5,5-BIS(?-D-GLUCOPYRANOSYLOXY)-9,9,10,10-TETRAHYDRO-4,4-DIHYDROXY-10,10-DIOXO[9,9-BIANTHRACENE]-2,2-DICARBOXYLIC ACID, CALCIUM SALT", "inchikey": "IPQVTOJGNYVQEO-LALZNDFESA-N", "inchi": "InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26?,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1", "smiles": "[Ca++].OC[C@H]1O[C@@H](Oc2cccc3[C@@H](C4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C([O-])=O)c8cc(cc(O)c8C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3253636, "pref_name": "TRIS(O-TOLYL)ANTIMONY", "inchikey": "LDXFCCZPPSEDCI-UHFFFAOYSA-N", "inchi": "InChI=1S/3C7H7.Sb/c3*1-7-5-3-2-4-6-7;/h3*2-5H,1H3;", "smiles": "CC1=CC=CC=C1[Sb](C1=CC=CC=C1C)C1=CC=CC=C1C"}, {"compound_id": 3210424, "pref_name": "2,6-XYLYL ACETATE", "inchikey": "UDDBRJGGGUMTQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-7-5-4-6-8(2)10(7)12-9(3)11/h4-6H,1-3H3", "smiles": "O=C(OC=1C(=CC=CC1C)C)C"}, {"compound_id": 3436251, "pref_name": "4-(3-DIETHYLAMINO-PHENOXYMETHYL)-6-METHYL-COUMARIN", "inchikey": "NZJPGYMEOSAPEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO3/c1-4-22(5-2)17-7-6-8-18(13-17)24-14-16-12-21(23)25-20-10-9-15(3)11-19(16)20/h6-13H,4-5,14H2,1-3H3", "smiles": "CCN(CC)c1cccc(OCC2=CC(=O)Oc3ccc(C)cc23)c1"}, {"compound_id": 3249463, "pref_name": "3-CHLORO-6-PHENYLPYRIDAZINE", "inchikey": "BUBRFWDEAVIFMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClN2/c11-10-7-6-9(12-13-10)8-4-2-1-3-5-8/h1-7H", "smiles": "Clc1ccc(nn1)c1ccccc1"}, {"compound_id": 3234942, "pref_name": "(2-HYDROXYETHYL)ETHYLENEDIAMINETRIACETIC ACID", "inchikey": "URDCARMUOSMFFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)", "smiles": "OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O"}, {"compound_id": 3444264, "pref_name": "9-(BENZO[D][1,3]DIOXOL-5-YL)-4-(2-BROMOETHOXY)-6,7-DIMETHOXYNAPHTHO[2,3-C]FURAN-1(3H)-ONE", "inchikey": "YHFUUSZCPVXTOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19BrO7/c1-26-17-8-13-14(9-18(17)27-2)22(28-6-5-24)15-10-29-23(25)21(15)20(13)12-3-4-16-19(7-12)31-11-30-16/h3-4,7-9H,5-6,10-11H2,1-2H3", "smiles": "COc1cc2c(OCCBr)c3COC(=O)c3c(c4ccc5OCOc5c4)c2cc1OC"}, {"compound_id": 3428430, "pref_name": "4-{5-[3-BENZYL-2,5-DIOXO-IMIDAZOLIDIN-(4E)-YLIDENEMETHYL]-2-BUTYL-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID ", "inchikey": "JVGDBLGTHRLTPK-HYARGMPZSA-N", "inchi": "InChI=1S/C26H26N4O4/c1-2-3-9-23-27-15-21(29(23)16-19-10-12-20(13-11-19)25(32)33)14-22-24(31)28-26(34)30(22)17-18-7-5-4-6-8-18/h4-8,10-15H,2-3,9,16-17H2,1H3,(H,32,33)(H,28,31,34)/b22-14+", "smiles": "CCCCc1ncc(\\C=C/2\\N(Cc3ccccc3)C(=O)NC2=O)n1Cc4ccc(cc4)C(=O)O"}, {"compound_id": 3241608, "pref_name": "ACONITINE", "inchikey": "XFSBVAOIAHNAPC-XTHSEXKGSA-N", "inchi": "InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1", "smiles": "CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC"}, {"compound_id": 3219182, "pref_name": "METHYL 3-CARBAMIMIDAMIDO-4-METHYLBENZOATE", "inchikey": "KUPZXJAHIUUBLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O2/c1-6-3-4-7(9(14)15-2)5-8(6)13-10(11)12/h3-5H,1-2H3,(H4,11,12,13)", "smiles": "COC(=O)c1ccc(C)c(NC(N)=N)c1"}, {"compound_id": 3443207, "pref_name": "(E)-3-(3,5-DIMETHOXYPHENYL)-1-(4-METHOXY-3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "GWTNRUPZBKPEOU-GQCTYLIASA-N", "inchi": "InChI=1S/C18H17NO6/c1-23-14-8-12(9-15(11-14)24-2)4-6-17(20)13-5-7-18(25-3)16(10-13)19(21)22/h4-11H,1-3H3/b6-4+", "smiles": "COc1cc(OC)cc(\\C=C\\C(=O)c2ccc(OC)c(c2)[N+](=O)[O-])c1"}, {"compound_id": 3233439, "pref_name": "2-ALLYLOXYETHYL ACRYLATE", "inchikey": "AKSBCQNPVMRHRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O3/c1-3-5-10-6-7-11-8(9)4-2/h3-4H,1-2,5-7H2", "smiles": "C=CCOCCOC(=O)C=C"}, {"compound_id": 3215091, "pref_name": "2-(PERFLUOROPROPOXY)-1H,1H-PERFLUOROPROPANOL", "inchikey": "MSOLHCPBFWYOSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3F11O2/c7-2(1-18,4(10,11)12)19-6(16,17)3(8,9)5(13,14)15/h18H,1H2", "smiles": "OCC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3216228, "pref_name": "BENZOIC ACID, 2-AMINO-5-[[(2-CARBOXYPHENYL)AMINO]SULFONYL]-", "inchikey": "JRNYSJXPPZZAQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O6S/c15-11-6-5-8(7-10(11)14(19)20)23(21,22)16-12-4-2-1-3-9(12)13(17)18/h1-7,16H,15H2,(H,17,18)(H,19,20)", "smiles": "Nc1c(cc(cc1)S(=O)(=O)Nc1c(cccc1)C(=O)O)C(=O)O"}, {"compound_id": 3239758, "pref_name": "6-[[3-(2-ACETAMIDOETHYL)-5-METHOXY-1H-INDOL-6-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "BIRHYNBRXCOXLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O9/c1-8(22)20-4-3-9-7-21-11-6-13(12(28-2)5-10(9)11)29-19-16(25)14(23)15(24)17(30-19)18(26)27/h5-7,14-17,19,21,23-25H,3-4H2,1-2H3,(H,20,22)(H,26,27)", "smiles": "CC(=NCCc1c[nH]c2cc(c(cc12)OC)OC1C(C(C(C(C(=O)O)O1)O)O)O)O"}, {"compound_id": 3210521, "pref_name": "UNDECAFLUOROCYCLOHEXANEMETHANOL HYDROGEN PHOSPHATE", "inchikey": "KCRWTWGEXLKBSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H5F22O4P/c15-3(5(17,18)9(25,26)13(33,34)10(27,28)6(3,19)20)1-39-41(37,38)40-2-4(16)7(21,22)11(29,30)14(35,36)12(31,32)8(4,23)24/h1-2H2,(H,37,38)", "smiles": "C(C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)F)OP(=O)(O)OCC2(C(C(C(C(C2(F)F)(F)F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3441581, "pref_name": "(Z)-13-(PROPOXYIMINO)AZACYCLOHEXADECAN-2-ONE", "inchikey": "RIDILXJDPSBBQW-JZJYNLBNSA-N", "inchi": "InChI=1S/C18H34N2O2/c1-2-16-22-20-17-12-9-7-5-3-4-6-8-10-14-18(21)19-15-11-13-17/h2-16H2,1H3,(H,19,21)/b20-17-", "smiles": "CCCO\\N=C/1\\CCCCCCCCCCC(=O)NCCC1"}, {"compound_id": 3238688, "pref_name": "BENZOIC ACID, 4-AMINO-3,5-DIIODO-", "inchikey": "WXTVPMWCUMEVSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5I2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)", "smiles": "Nc1c(I)cc(cc1I)C(=O)O"}, {"compound_id": 3438001, "pref_name": "5-((2,4-DIMETHOXYPHENYLAMINO)((2,6-DIMETHYLHEPTAN-4-YL)(4-ISOPENTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "QNZZNYFGBZGXBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H52N2O6/c1-23(2)11-12-26-13-15-27(16-14-26)22-38(28(19-24(3)4)20-25(5)6)33(32-34(39)43-36(7,8)44-35(32)40)37-30-18-17-29(41-9)21-31(30)42-10/h13-18,21,23-25,28,37H,11-12,19-20,22H2,1-10H3", "smiles": "COc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)N(Cc3ccc(CCC(C)C)cc3)C(CC(C)C)CC(C)C)c(OC)c1"}, {"compound_id": 3253396, "pref_name": "4-NITROCATECHOL", "inchikey": "XJNPNXSISMKQEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H", "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])O)O"}, {"compound_id": 3237126, "pref_name": "1-(2-BUTOXYPROPOXY)PROPAN-2-OL", "inchikey": "RUYKSFADZRVSQT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O3/c1-4-5-6-13-10(3)8-12-7-9(2)11/h9-11H,4-8H2,1-3H3", "smiles": "OC(C)COCC(OCCCC)C"}, {"compound_id": 2322019, "pref_name": "LY-295501", "inchikey": "VAMFSFIPDOODFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2N2O4S/c16-12-3-1-10(8-13(12)17)18-15(20)19-24(21,22)11-2-4-14-9(7-11)5-6-23-14/h1-4,7-8H,5-6H2,(H2,18,19,20)", "smiles": "O=C(Nc1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1ccc2c(c1)CCO2"}, {"compound_id": 3452959, "pref_name": "1-ACETYL-N-3-NITROBENZENESULFONYL-1,2,3,4-TETRAHYDROISOQUINOLINE THIOSEMICARBAZONE", "inchikey": "FQNIDPHNECLDTP-UDWIEESQSA-N", "inchi": "InChI=1S/C18H19N5O4S2/c1-12(20-21-18(19)28)17-16-8-3-2-5-13(16)9-10-22(17)29(26,27)15-7-4-6-14(11-15)23(24)25/h2-8,11,17H,9-10H2,1H3,(H3,19,21,28)/b20-12+", "smiles": "C\\C(=N/NC(=S)N)\\C1N(CCc2ccccc12)S(=O)(=O)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3213452, "pref_name": "BUTANAMIDE, 2,2'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(2,1-DIAZENEDIYL)]BIS[N-(4-METHYLPHENYL)-3-OXO-", "inchikey": "UCUHCYVCVYRSER-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H30Cl2N6O4/c1-19-5-11-25(12-6-19)37-33(45)31(21(3)43)41-39-29-15-9-23(17-27(29)35)24-10-16-30(28(36)18-24)40-42-32(22(4)44)34(46)38-26-13-7-20(2)8-14-26/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)", "smiles": "CC(=O)C(N=Nc1ccc(cc1Cl)-c1ccc(N=NC(C(C)=O)C(=O)Nc2ccc(C)cc2)c(Cl)c1)C(=O)Nc1ccc(C)cc1"}, {"compound_id": 3196804, "pref_name": "16A-ETHYL-21-HYDROXY-19-NORPREGN-4-ENE-3,20-DIONE 21-LAURATE", "inchikey": "JOOLBCGLEHQEHM-LKOKKDIWSA-N", "inchi": "InChI=1/C34H54O4/c1-4-6-7-8-9-10-11-12-13-14-32(37)38-23-31(36)33-24(5-2)22-30-29-17-15-25-21-26(35)16-18-27(25)28(29)19-20-34(30,33)3/h21,24,27-30,33H,4-20,22-23H2,1-3H3", "smiles": "O=C(OCC(=O)C1C(CC)CC2C3CCC4=CC(=O)CCC4C3CCC12C)CCCCCCCCCCC"}, {"compound_id": 3445363, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 3,4-DIFLUOROBENZOATE", "inchikey": "SDLLRUARYFOXKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F2NO4/c18-13-6-5-10(9-14(13)19)17(23)24-8-7-20-15(21)11-3-1-2-4-12(11)16(20)22/h1-6,9H,7-8H2", "smiles": "Fc1ccc(cc1F)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3234264, "pref_name": "2-METHOXYPROP-1-ENE", "inchikey": "YOWQWFMSQCOSBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3", "smiles": "COC(C)=C"}, {"compound_id": 3225204, "pref_name": "4-METHYL-1,2,4-TRIAZOLIDINE-3,5-DITHIONE", "inchikey": "KNCMHNISYLPZBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3S2/c1-6-2(7)4-5-3(6)8/h1H3,(H,4,7)(H,5,8)", "smiles": "Cn1c(=S)[nH][nH]c1=S"}, {"compound_id": 3251300, "pref_name": "ENDOSULFAN-ALPHA", "inchikey": "RDYMFSUJUZBWLH-KUGKFLLMSA-N", "inchi": "InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4-,7-,8+,19-/m0/s1", "smiles": "C1[C@H]2[C@H](CO[S@@](=O)O1)[C@]1(C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl"}, {"compound_id": 3247696, "pref_name": "HEXAHYDRO-A-METHYL-1H-AZEPINE-1-ETHANOL", "inchikey": "RHULHUMGLDCWCP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO/c1-9(11)8-10-6-4-2-3-5-7-10/h9,11H,2-8H2,1H3", "smiles": "OC(C)CN1CCCCCC1"}, {"compound_id": 3235047, "pref_name": "CARBROMAL", "inchikey": "OPNPQXLQERQBBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)", "smiles": "CCC(Br)(CC)C(=O)NC(N)=O"}, {"compound_id": 3456079, "pref_name": "(E)-2-(2-(4-BROMOPHENOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "ZFTUPENEYXHGDO-XDJHFCHBSA-N", "inchi": "InChI=1S/C16H15BrN2O3/c1-18-16(20)15(19-21-2)13-5-3-4-6-14(13)22-12-9-7-11(17)8-10-12/h3-10H,1-2H3,(H,18,20)/b19-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccc(Br)cc2"}, {"compound_id": 3243881, "pref_name": "1H-INDOLE-1-PROPIONIC ACID", "inchikey": "OSWNOVFZARRSKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c13-11(14)6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8H2,(H,13,14)", "smiles": "OC(=O)CCn1ccc2c1cccc2"}, {"compound_id": 3224010, "pref_name": "3-MALEIMIDOBENZOYL N-HYDROXYSUCCINIMIDE", "inchikey": "LLXVXPPXELIDGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O6/c18-11-4-5-12(19)16(11)10-3-1-2-9(8-10)15(22)23-17-13(20)6-7-14(17)21/h1-5,8H,6-7H2", "smiles": "O=C(ON1C(=O)CCC1=O)c1cc(ccc1)N1C(=O)C=CC1=O"}, {"compound_id": 3426884, "pref_name": "6-(1H-IMIDAZOL-1-YL)-7-NITROPYRIDO[3,2-B]PYRAZINE-2,3(1H,4H)-DIONE ", "inchikey": "OCEDPPPKQBHDND-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N6O4/c17-9-10(18)14-7-5(12-9)3-6(16(19)20)8(13-7)15-2-1-11-4-15/h1-4H,(H,12,17)(H,13,14,18)", "smiles": "Oc1nc2cc(c(nc2nc1O)n3ccnc3)[N+](=O)[O-]"}, {"compound_id": 3242829, "pref_name": "BENZENAMINE, 4-(TRIPHENYLMETHYL)-", "inchikey": "XYHDHXBLSLSXSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N/c26-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,26H2", "smiles": "Nc1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3457800, "pref_name": "O-BENZOYL-N'-[(1E)-4-HYDROXYPHENYLMETHYLIDENE]BENZOHY-DRAZIDE", "inchikey": "QNBVYCLJUOPHPA-HYARGMPZSA-N", "inchi": "InChI=1S/C21H16N2O3/c24-17-12-10-15(11-13-17)14-22-23-21(26)19-9-5-4-8-18(19)20(25)16-6-2-1-3-7-16/h1-14,24H,(H,23,26)/b22-14+", "smiles": "Oc1ccc(\\C=N\\NC(=O)c2ccccc2C(=O)c3ccccc3)cc1"}, {"compound_id": 3211118, "pref_name": "4-CHLORO-6-FLUORO-2-METHYLQUINOLINE", "inchikey": "GMMVVJJBQBYMNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7ClFN/c1-6-4-9(11)8-5-7(12)2-3-10(8)13-6/h2-5H,1H3", "smiles": "FC=1C=CC=2N=C(C=C(Cl)C2C1)C"}, {"compound_id": 3234091, "pref_name": "BENZOIC ACID, 2-[(OCTADECYLAMINO)CARBONYL]-, MONOSODIUM SALT", "inchikey": "VYXDHSFJQDZLMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H43NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-25(28)23-20-17-18-21-24(23)26(29)30;/h17-18,20-21H,2-16,19,22H2,1H3,(H,27,28)(H,29,30);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1C([O-])=O"}, {"compound_id": 3452658, "pref_name": "BIPHENYL-4-YL(5-PHENYL-1-BENZOFURAN-2-YL)METHANONE", "inchikey": "QXRJWHPIVKZHIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18O2/c28-27(22-13-11-21(12-14-22)19-7-3-1-4-8-19)26-18-24-17-23(15-16-25(24)29-26)20-9-5-2-6-10-20/h1-18H", "smiles": "O=C(c1oc2ccc(cc2c1)c3ccccc3)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3227079, "pref_name": "PIPOTIAZINE", "inchikey": "JOMHSQGEWSNUKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3", "smiles": "CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN3CCC(CCO)CC3)c2c1"}, {"compound_id": 3236906, "pref_name": "3-BROMO-3-BUTEN-1-OL", "inchikey": "RTKMFQOHBDVEBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2", "smiles": "C=C(Br)CCO"}, {"compound_id": 3443713, "pref_name": "2,4-DIMETHYL-1H-CYCLOPENTA[C]QUINOLINE-1,3(2H)-DIONE", "inchikey": "WLISRRRBDMIEGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO2/c1-7-13(16)11-8(2)15-10-6-4-3-5-9(10)12(11)14(7)17/h3-7H,1-2H3", "smiles": "CC1C(=O)c2c(C)nc3ccccc3c2C1=O"}, {"compound_id": 3248491, "pref_name": "1-CYANO-2-METHYLISOTHIOUREA", "inchikey": "XTLAGIJVEHOCLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3S/c1-7-3(5)6-2-4/h1H3,(H2,5,6)", "smiles": "CSC(=NC#N)N"}, {"compound_id": 3202292, "pref_name": "(Z)-3-HEXENYL 2-OXOCYCLOPENTANECARBOXYLATE", "inchikey": "DFLMJIAINCTAIP-ARJAWSKDSA-N", "inchi": "InChI=1/C12H18O3/c1-2-3-4-5-9-15-12(14)10-7-6-8-11(10)13/h3-4,10H,2,5-9H2,1H3", "smiles": "O=C(OCCC=CCC)C1C(=O)CCC1"}, {"compound_id": 3451528, "pref_name": "(E)-1-(6'-HYDROXY-1',3'-DIMETHYL-1',2',3',4'-TETRAHYDRO-2',4'-DIOXOPYRIMIDIN-5'-YL)-3-[-P-{(1''-(BENZYL)-1H-1'',2'',3''-TRIAZOL-4''-YL)METHOXY}PHENYL]-PROP-2-ENE-1-ONE", "inchikey": "YZHSUCHELWVVRF-JLHYYAGUSA-N", "inchi": "InChI=1S/C25H23N5O5/c1-28-23(32)22(24(33)29(2)25(28)34)21(31)13-10-17-8-11-20(12-9-17)35-16-19-15-30(27-26-19)14-18-6-4-3-5-7-18/h3-13,15,32H,14,16H2,1-2H3/b13-10+", "smiles": "CN1C(=C(C(=O)\\C=C\\c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2)C(=O)N(C)C1=O)O"}, {"compound_id": 3445455, "pref_name": "N-(4-ACETYL-5-(2-CHLORO-6-METHOXYQUINOLIN-3-YL)-4,5-DIHYDRO-1,3,4-THIADIAZOL-2-YL)-ACETAMIDE", "inchikey": "PGDLNNVODNXAPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN4O3S/c1-8(22)18-16-20-21(9(2)23)15(25-16)12-7-10-6-11(24-3)4-5-13(10)19-14(12)17/h4-7,15H,1-3H3,(H,18,20,22)", "smiles": "COc1ccc2nc(Cl)c(cc2c1)C3SC(=NN3C(=O)C)NC(=O)C"}, {"compound_id": 3222748, "pref_name": "3-CARBOXY-THIOXANTHONE-10,10-DIOXIDE", "inchikey": "KTMTUGYSHWKLNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-11(9)20(18,19)12-7-8(14(16)17)5-6-10(12)13/h1-7H,(H,16,17)", "smiles": "OC(=O)c1cc2c(cc1)C(=O)c1c(cccc1)S2(=O)=O"}, {"compound_id": 3217250, "pref_name": "P-ISOCYANATOBENZENESULPHONYL CHLORIDE", "inchikey": "PUXGCFRABSKGED-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO3S/c8-13(11,12)7-3-1-6(2-4-7)9-5-10/h1-4H", "smiles": "ClS(=O)(=O)c1ccc(cc1)N=C=O"}, {"compound_id": 2127857, "pref_name": "PITOLISANT", "inchikey": "NNACHAUCXXVJSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2", "smiles": "Clc1ccc(CCCOCCCN2CCCCC2)cc1"}, {"compound_id": 3438788, "pref_name": "(S)-N-ALLYL-1-((S)-2-((R)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "CNLGMMNWULFALL-FRRDWIJNSA-N", "inchi": "InChI=1S/C16H26FN3O4/c1-3-5-7-11(13(17)15(22)19-24)16(23)20-10-6-8-12(20)14(21)18-9-4-2/h4,11-13,24H,2-3,5-10H2,1H3,(H,18,21)(H,19,22)/t11-,12+,13-/m1/s1", "smiles": "CCCC[C@H]([C@@H](F)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NCC=C"}, {"compound_id": 3434825, "pref_name": "N-((ETHYL PROPANOATE)-3-YL-BENZYLAMINYLTHIO)-N'-(2,6-DIFLUOROBENZOYL)-N-(4-(TRIFLUOROMETHOXY)PHENYL)UREA", "inchikey": "KIXGEQDNTFXRAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24F5N3O5S/c1-2-39-23(36)15-16-34(17-18-7-4-3-5-8-18)41-35(19-11-13-20(14-12-19)40-27(30,31)32)26(38)33-25(37)24-21(28)9-6-10-22(24)29/h3-14H,2,15-17H2,1H3,(H,33,37,38)", "smiles": "CCOC(=O)CCN(Cc1ccccc1)SN(C(=O)NC(=O)c2c(F)cccc2F)c3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3237276, "pref_name": "DODECANOIC ACID, 3-HYDROXYPROPYL ESTER", "inchikey": "CVYRIYSTCBFCIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O3/c1-2-3-4-5-6-7-8-9-10-12-15(17)18-14-11-13-16/h16H,2-14H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCCCO"}, {"compound_id": 3245088, "pref_name": "ACETIC ACID, FLUORO-, MAGNESIUM(II) SALT", "inchikey": "LFDKGAGSXQRVIR-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H3FO2.Mg/c2*3-1-2(4)5;/h2*1H2,(H,4,5);/q;;+2/p-2", "smiles": "[Mg++].[O-]C(=O)CF.[O-]C(=O)CF"}, {"compound_id": 3215320, "pref_name": "2-PROPENAMIDE, N-(2-HYDROXY-1,1-BIS(HYDROXYMETHYL)ETHYL)-2-METHYL-", "inchikey": "PQWVIUSCFLEBHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO4/c1-6(2)7(13)9-8(3-10,4-11)5-12/h10-12H,1,3-5H2,2H3,(H,9,13)", "smiles": "CC(=C)C(=O)NC(CO)(CO)CO"}, {"compound_id": 3460061, "pref_name": "METHYL 2-((3,4-DIMETHOXYPHENETHYLAMINO)METHYL)-3-(3,4-DIMETHOXYPHENYL)-3-HYDROXYPROPANOATE ", "inchikey": "SDUBMNXXDNVCGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31NO7/c1-27-18-8-6-15(12-20(18)29-3)10-11-24-14-17(23(26)31-5)22(25)16-7-9-19(28-2)21(13-16)30-4/h6-9,12-13,17,22,24-25H,10-11,14H2,1-5H3", "smiles": "COC(=O)C(CNCCc1ccc(OC)c(OC)c1)C(O)c2ccc(OC)c(OC)c2"}, {"compound_id": 3261162, "pref_name": "3-TERT-BUTYL-5-METHYLANISOLE", "inchikey": "SIRJAAYBSCHVTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-9-6-10(12(2,3)4)8-11(7-9)13-5/h6-8H,1-5H3", "smiles": "COc1cc(cc(C)c1)C(C)(C)C"}, {"compound_id": 3432797, "pref_name": "SID536969 ", "inchikey": "CRJPPMBLJPQYAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2N5/c14-5-8-2-1-3-9(4-8)6-20-7-17-10-11(15)18-13(16)19-12(10)20/h1-4,7H,5-6H2,(H2,16,18,19)", "smiles": "Nc1nc(Cl)c2ncn(Cc3cccc(CCl)c3)c2n1"}, {"compound_id": 3206349, "pref_name": "8,16-PYRANTHRENEDIONE, TRICHLORO-", "inchikey": "TYXGVROLOQMZIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H11Cl3O2/c31-21-11-20-19-10-13-5-7-16-24-18(14-3-1-2-4-15(14)29(16)34)9-12-6-8-17(25(19)23(12)22(13)24)30(35)26(20)28(33)27(21)32/h1-11H", "smiles": "Clc1c(Cl)c(Cl)c2C(=O)c3ccc4cc5c6c(cccc6)C(=O)c6c5c5c4c3c(cc5cc6)c2c1"}, {"compound_id": 3447268, "pref_name": "THAPSAKINACETATE A", "inchikey": "NIWPPADQQDYTAA-TWRNWBRFSA-N", "inchi": "InChI=1S/C37H40N2O10/c1-20(2)33(40)38-26-12-9-17-39(26)34(41)29-27(21-10-7-6-8-11-21)37(22-13-15-23(44-3)16-14-22)32(35(42)46-5)36(29,43)28-24(49-37)18-25-30(31(28)45-4)48-19-47-25/h6-8,10-11,13-16,18,20,26-27,29,32,43H,9,12,17,19H2,1-5H3,(H,38,40)/t26?,27-,29+,32-,36-,37-/m1/s1", "smiles": "COC(=O)[C@@H]1[C@]2(O)[C@@H]([C@@H](c3ccccc3)[C@]1(Oc4cc5OCOc5c(OC)c24)c6ccc(OC)cc6)C(=O)N7CCCC7NC(=O)C(C)C"}, {"compound_id": 3247112, "pref_name": "ETHYL (1-ETHOXYETHYLIDENE)CARBAZATE", "inchikey": "TYDLVSRFOJZHPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14N2O3/c1-4-11-6(3)8-9-7(10)12-5-2/h4-5H2,1-3H3,(H,9,10)", "smiles": "O=C(OCC)NN=C(OCC)C"}, {"compound_id": 3240730, "pref_name": "DIHYDROMYRICETIN", "inchikey": "KJXSIXMJHKAJOD-LSDHHAIUSA-N", "inchi": "InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1", "smiles": "O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3"}, {"compound_id": 3246176, "pref_name": "3-CYCLOHEXENE-1-CARBOXYLIC ACID, 6,6-DIMETHYL-2-METHYLENE-, ETHYL ESTER", "inchikey": "DOVGPJULTGXWJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-7,10H,2,5,8H2,1,3-4H3", "smiles": "CCOC(=O)C1C(=C)C=CCC1(C)C"}, {"compound_id": 3227969, "pref_name": "1H-PYRAZOLE-3-CARBOXYLIC ACID, 1-[3-[[4-CHLORO-6-[(4-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-METHYL-5-SULFOPHENYL]-4-[[4-[[4-CHLORO-6-[(4-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULFOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-, TETRASODIUM SALT", "inchikey": "WEEZPKPTHXXCDK-UHFFFAOYSA-J", "inchi": "InChI=1/C35H26Cl2N14O15S4.4Na/c1-15-23(41-35-45-31(37)43-33(47-35)39-17-4-9-20(10-5-17)68(58,59)60)13-21(69(61,62)63)14-24(15)51-28(52)26(27(50-51)29(53)54)49-48-22-11-6-18(12-25(22)70(64,65)66)40-34-44-30(36)42-32(46-34)38-16-2-7-19(8-3-16)67(55,56)57;;;;/h2-14,26H,1H3,(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,38,40,42,44,46)(H2,39,41,43,45,47);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC=C(C=C2S(=O)(=O)O)NC=3N=C(Cl)N=C(N3)NC4=CC=C(C=C4)S(=O)(=O)[O-])C5=CC(=CC(NC=6N=C(Cl)N=C(N6)NC7=CC=C(C=C7)S(=O)(=O)[O-])=C5C)S(=O)(=O)[O-]"}, {"compound_id": 3245329, "pref_name": "DODECYL HYDROGEN AZELATE", "inchikey": "FIQPWWYQZYPWCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-13-16-19-25-21(24)18-15-12-10-11-14-17-20(22)23/h2-19H2,1H3,(H,22,23)", "smiles": "CCCCCCCCCCCCOC(=O)CCCCCCCC(=O)O"}, {"compound_id": 3429675, "pref_name": "JNJ 2408068", "inchikey": "RDQSNNMSDOHAPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N6O/c1-15-4-3-5-19-21(15)26-22(25-17-8-11-27(12-9-17)13-10-23)28(19)14-18-20(29)7-6-16(2)24-18/h3-7,17,29H,8-14,23H2,1-2H3,(H,25,26)", "smiles": "Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc4c(C)cccc24)n1"}, {"compound_id": 3439771, "pref_name": "2-(2-CHLOROPHENYL)-7-((DIETHYLAMINO)METHYL)-4H-CHROMEN-4-ONE", "inchikey": "LOQZKVRYCGAEEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClNO2/c1-3-22(4-2)13-14-9-10-16-18(23)12-20(24-19(16)11-14)15-7-5-6-8-17(15)21/h5-12H,3-4,13H2,1-2H3", "smiles": "CCN(CC)Cc1ccc2C(=O)C=C(Oc2c1)c3ccccc3Cl"}, {"compound_id": 3258464, "pref_name": "FILENADOL", "inchikey": "KFSXLIJSXOJBCB-HZMBPMFUSA-N", "inchi": "InChI=1S/C14H19NO4/c1-10(16)14(15-4-6-17-7-5-15)11-2-3-12-13(8-11)19-9-18-12/h2-3,8,10,14,16H,4-7,9H2,1H3/t10-,14-/m0/s1", "smiles": "C[C@H](O)[C@H](N1CCOCC1)c2ccc3OCOc3c2"}, {"compound_id": 3211252, "pref_name": "1,4-DICHLOROBUTANE-2,3-DIOL", "inchikey": "SAUBRJOIKMVSRU-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Cl2O2/c5-1-3(7)4(8)2-6/h3-4,7-8H,1-2H2", "smiles": "ClCC(O)C(O)CCl"}, {"compound_id": 3449967, "pref_name": "2'S-METHYLBUTANOYLPROCERANOLIDE", "inchikey": "OVTKCGJIOHGDAN-VTXUGRFXSA-N", "inchi": "InChI=1S/C32H42O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h10,12,16-17,20-21,23,27-28H,8-9,11,13-15H2,1-7H3/t17-,20-,21-,23-,27-,28+,31+,32+/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@@H]1[C@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@](C)([C@@H](CC(=O)OC)C1(C)C)C2=O"}, {"compound_id": 3451443, "pref_name": "N-BUTYL-3-(3-CHLOROPHENYL)-N-METHYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "XLNHDSZPEJTJEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClN3S/c1-3-4-9-18(2)15(20)19-10-8-14(17-19)12-6-5-7-13(16)11-12/h5-7,11H,3-4,8-10H2,1-2H3", "smiles": "CCCCN(C)C(=S)N1CCC(=N1)c2cccc(Cl)c2"}, {"compound_id": 3225055, "pref_name": "1,3,4-OXADIAZOLE-2(3H)-THIONE, 5-HEPTYL-", "inchikey": "XDBMHZSJUYNNQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2OS/c1-2-3-4-5-6-7-8-10-11-9(13)12-8/h2-7H2,1H3,(H,11,13)", "smiles": "CCCCCCCc1n[nH]c(=S)o1"}, {"compound_id": 3225678, "pref_name": "TRISODIUM 5-[[4-CHLORO-6-(ETHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "QJCOOZSSWORRPC-UHFFFAOYSA-K", "inchi": "InChI=1/C27H22ClN7O10S3.3Na/c1-2-35(16-8-4-3-5-9-16)27-31-25(28)30-26(32-27)29-19-14-17(46(37,38)39)12-15-13-21(48(43,44)45)23(24(36)22(15)19)34-33-18-10-6-7-11-20(18)47(40,41)42;;;/h3-14,36H,2H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3S(=O)(=O)[O-])C(O)=C2C(=C1)NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)CC)S(=O)(=O)[O-]"}, {"compound_id": 3428115, "pref_name": "RAMENTACEONE", "inchikey": "OZUSCVSONBBWOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3", "smiles": "Cc1cc(O)c2C(=O)C=CC(=O)c2c1"}, {"compound_id": 3222319, "pref_name": "5-(5-METHYL-1,3-DIOXAN-4-YL)-1,3-BENZODIOXOLE", "inchikey": "VSBPRBXTUAKKSY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O4/c1-8-5-13-6-16-12(8)9-2-3-10-11(4-9)15-7-14-10/h2-4,8,12H,5-7H2,1H3", "smiles": "O1C2=CC=C(C=C2OC1)C3OCOCC3C"}, {"compound_id": 3448108, "pref_name": "2,2-DIMETHYL-PROPIONIC ACID 3,9-DIOXO-8-(2,4,6-TRIMETHYL-PHENYL)-2,3,4,5-TETRAHYDRO-1H,9H-3LAMBDA(4)-PYRAZOLO[1,2-D][1,4,5]THIADIAZEPIN-7-YL ESTER", "inchikey": "JNMBWJLLJPGGSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O4S/c1-13-11-14(2)16(15(3)12-13)17-18(24)22-7-9-28(26)10-8-23(22)19(17)27-20(25)21(4,5)6/h11-12H,7-10H2,1-6H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)N3CC[S+]([O-])CCN3C2=O)c(C)c1"}, {"compound_id": 3433820, "pref_name": "3-(BENZYLTHIO)-1,8-DIPHENYL-1H-PYRAZOLO[3,4-D][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-4(8H)-ONE", "inchikey": "NIEJEZYJXVPWIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N6OS/c32-24-21-22(27-25-29(17-26-31(24)25)19-12-6-2-7-13-19)30(20-14-8-3-9-15-20)28-23(21)33-16-18-10-4-1-5-11-18/h1-15,17H,16H2", "smiles": "O=C1N2N=CN(C2=Nc3c1c(SCc4ccccc4)nn3c5ccccc5)c6ccccc6"}, {"compound_id": 3234633, "pref_name": "1,3,3-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL SALICYLATE", "inchikey": "XQPZKMWBRDTOGK-UHFFFAOYSA-N", "inchi": "InChI=1/C17H22O3/c1-16(2)11-8-9-17(3,10-11)15(16)20-14(19)12-6-4-5-7-13(12)18/h4-7,11,15,18H,8-10H2,1-3H3", "smiles": "O=C(OC1C2(C)CCC(C2)C1(C)C)C=3C=CC=CC3O"}, {"compound_id": 3247901, "pref_name": "SULFORIDAZINE", "inchikey": "FLGCRGJDQJIJAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3", "smiles": "CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)C"}, {"compound_id": 3455183, "pref_name": "(2,2-DICHLORO-3,3-DIMETHYLCYCLOPROPYL)METHYL PHENYLCARBAMATE", "inchikey": "NSWWHYWFTIMPRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl2NO2/c1-12(2)10(13(12,14)15)8-18-11(17)16-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,16,17)", "smiles": "CC1(C)C(COC(=O)Nc2ccccc2)C1(Cl)Cl"}, {"compound_id": 3445743, "pref_name": "ETHYL 3-((5R,6S)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(3-PHENYLUREIDO)PROPANOATE", "inchikey": "XXRZPUBFEOOXMA-WZNAITLGSA-N", "inchi": "InChI=1S/C26H32N2O7/c1-4-31-20(29)15-19(28-25(30)27-18-13-9-6-10-14-18)21-22(32-16-17-11-7-5-8-12-17)23-24(33-21)35-26(2,3)34-23/h5-14,19,21-24H,4,15-16H2,1-3H3,(H2,27,28,30)/t19?,21-,22+,23-,24-/m1/s1", "smiles": "CCOC(=O)CC(NC(=O)Nc1ccccc1)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc4ccccc4"}, {"compound_id": 3441701, "pref_name": "CIS-4-METHYL-N-(2-NITROPHENYL)-5-(PYRIDIN-4-YL)-2-THIOXOOXAZOLIDINE-3-CARBOXAMIDE", "inchikey": "DJLQXQXVFRMFMQ-QMTHXVAHSA-N", "inchi": "InChI=1S/C16H14N4O4S/c1-10-14(11-6-8-17-9-7-11)24-16(25)19(10)15(21)18-12-4-2-3-5-13(12)20(22)23/h2-10,14H,1H3,(H,18,21)/t10-,14-/m1/s1", "smiles": "C[C@@H]1[C@@H](OC(=S)N1C(=O)Nc2ccccc2[N+](=O)[O-])c3ccncc3"}, {"compound_id": 2128287, "pref_name": "STRONTIUM RANELATE", "inchikey": "XXUZFRDUEGQHOV-UHFFFAOYSA-J", "inchi": "InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);;/q;2*+2/p-4", "smiles": "N#Cc1c(N(CC(=O)[O-])CC(=O)[O-])sc(C(=O)[O-])c1CC(=O)[O-].[Sr+2].[Sr+2]"}, {"compound_id": 3252773, "pref_name": "C.I. PIGMENT RED 63, CALCIUM SALT (1:1)", "inchikey": "OVHKKOQGPOYPLY-UHFFFAOYSA-L", "inchi": "InChI=1/C21H14N2O6S.Ca/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29;/h1-11,24H,(H,25,26)(H,27,28,29);/q;+2/p-2", "smiles": "[Ca+2].[O-]S(=O)(=O)c3c4ccccc4ccc3N=Nc1c2ccccc2cc(C([O-])=O)c1O"}, {"compound_id": 3260878, "pref_name": "BENZALDEHYDE, 3-(CHLOROMETHYL)-4-METHOXY-", "inchikey": "LNKDOOILNUKDMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c1-12-9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,5H2,1H3", "smiles": "COc1ccc(C=O)cc1CCl"}, {"compound_id": 3257032, "pref_name": "N-ACRYLOYL-TRIS(HYDROXYMETHYL)AMINOMETHANE", "inchikey": "MVBJSQCJPSRKSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO4/c1-2-6(12)8-7(3-9,4-10)5-11/h2,9-11H,1,3-5H2,(H,8,12)", "smiles": "OCC(CO)(CO)NC(=O)C=C"}, {"compound_id": 3232721, "pref_name": "HYDROXYBUTYL METHYLCELLULOSE", "inchikey": "ARRQYZKYLWVMTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H86O19.C20H38O11/c1-9-27(45)17-53-25-35-37(55-19-29(47)11-3)39(56-20-30(48)12-4)42(59-23-33(51)15-7)44(62-35)63-38-36(26-54-18-28(46)10-2)61-43(60-24-34(52)16-8)41(58-22-32(50)14-6)40(38)57-21-31(49)13-5;1-21-9-11-13(23-3)15(24-4)18(27-7)20(30-11)31-14-12(10-22-2)29-19(28-8)17(26-6)16(14)25-5/h27-52H,9-26H2,1-8H3;11-20H,9-10H2,1-8H3", "smiles": "CCC(O)COCC1OC(OC2C(COCC(O)CC)OC(OCC(O)CC)C(OCC(O)CC)C2OCC(O)CC)C(OCC(O)CC)C(OCC(O)CC)C1OCC(O)CC.COCC3OC(OC4C(COC)OC(OC)C(OC)C4OC)C(OC)C(OC)C3OC"}, {"compound_id": 3241393, "pref_name": "2,4,6-TRIBROMOPHENYL 2-ETHYLHEXANOATE", "inchikey": "HQVZMRPSXXNTNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17Br3O2/c1-3-5-6-9(4-2)14(18)19-13-11(16)7-10(15)8-12(13)17/h7-9H,3-6H2,1-2H3", "smiles": "O=C(OC=1C(Br)=CC(Br)=CC1Br)C(CC)CCCC"}, {"compound_id": 3429859, "pref_name": "(4-(BIS(4-FLUOROPHENYL)METHYL)PIPERAZIN-1-YL)-(1HINDOLE-5-CARBONYL)-METHANONE ", "inchikey": "XUYPSVBSHOCHTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23F2N3O/c27-22-6-1-18(2-7-22)25(19-3-8-23(28)9-4-19)30-13-15-31(16-14-30)26(32)21-5-10-24-20(17-21)11-12-29-24/h1-12,17,25,29H,13-16H2", "smiles": "Fc1ccc(cc1)C(N2CCN(CC2)C(=O)c3ccc4[nH]ccc4c3)c5ccc(F)cc5"}, {"compound_id": 3251577, "pref_name": "EXO-3-(3,3-DIMETHYLBICYCLO[2.2.1]HEPT-2-YL)ACRYLIC ACID", "inchikey": "XSLQITRSSLYXKT-AATRIKPKSA-N", "inchi": "InChI=1/C12H18O2/c1-12(2)9-4-3-8(7-9)10(12)5-6-11(13)14/h5-6,8-10H,3-4,7H2,1-2H3,(H,13,14)", "smiles": "O=C(O)C=CC1C2CCC(C2)C1(C)C"}, {"compound_id": 3218758, "pref_name": "2-AMINO-N-CYCLOHEXYLBENZENESULPHONAMIDE", "inchikey": "TUENGZHHNXAVMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N2O2S/c13-11-8-4-5-9-12(11)17(15,16)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7,13H2", "smiles": "O=S(=O)(NC1CCCCC1)C=2C=CC=CC2N"}, {"compound_id": 2319079, "pref_name": "METHYL NICOTINATE", "inchikey": "YNBADRVTZLEFNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3", "smiles": "COC(=O)c1cccnc1"}, {"compound_id": 3460057, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-METHYL 4A,6A-DIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXYLATE", "inchikey": "ZIJOERJCUZAWQB-ALHYADCGSA-N", "inchi": "InChI=1S/C20H31NO3/c1-19-10-8-14-12(13(19)5-6-15(19)18(23)24-3)4-7-16-20(14,2)11-9-17(22)21-16/h12-16H,4-11H2,1-3H3,(H,21,22)/t12-,13-,14-,15+,16+,19-,20+/m0/s1", "smiles": "COC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3433318, "pref_name": "3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-6-(PYRIDIN-4-YL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "GLWMYNAVGHDICK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N7S2/c1-6-8(20-17-13-6)9-14-15-11-18(9)16-10(19-11)7-2-4-12-5-3-7/h2-5,11,15H,1H3", "smiles": "Cc1nnsc1C2=NNC3SC(=NN23)c4ccncc4"}, {"compound_id": 3226319, "pref_name": "N-PHENYLDIETHANOLAMINE", "inchikey": "OJPDDQSCZGTACX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2", "smiles": "C1=CC=C(C=C1)N(CCO)CCO"}, {"compound_id": 3261994, "pref_name": "ACETIROMATE", "inchikey": "AXVCIZJRCOHMQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9I3O5/c1-7(19)22-13-3-2-9(6-10(13)16)23-14-11(17)4-8(15(20)21)5-12(14)18/h2-6H,1H3,(H,20,21)", "smiles": "CC(=O)Oc1ccc(Oc2c(I)cc(cc2I)C(O)=O)cc1I"}, {"compound_id": 3260156, "pref_name": "N,N-BIS(2-HYDROXYETHYL)NONANAMIDE", "inchikey": "WODYOUWSWYOPBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H27NO3/c1-2-3-4-5-6-7-8-13(17)14(9-11-15)10-12-16/h15-16H,2-12H2,1H3", "smiles": "CCCCCCCCC(=O)N(CCO)CCO"}, {"compound_id": 3427935, "pref_name": "N-HYDROXY-3-(4-(4-(TRIFLUOROMETHOXY)PHENYLSULFONAMIDO)PHENYL)ACRYLAMIDE ", "inchikey": "XKIRBCHKTVYWEY-XCVCLJGOSA-N", "inchi": "InChI=1S/C16H13F3N2O5S/c17-16(18,19)26-13-6-8-14(9-7-13)27(24,25)21-12-4-1-11(2-5-12)3-10-15(22)20-23/h1-10,21,23H,(H,20,22)/b10-3+", "smiles": "ONC(=O)\\C=C\\c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1"}, {"compound_id": 3446347, "pref_name": "ETHYL 4-(4'-BROMOPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "SKAJQVNJDZSRSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17BrN4O2/c1-2-28-21(27)18-12-23-20-17(13-24-26(20)16-6-4-3-5-7-16)19(18)25-15-10-8-14(22)9-11-15/h3-13H,2H2,1H3,(H,23,25)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4ccc(Br)cc4"}, {"compound_id": 3453741, "pref_name": "1-[2-(BUTYLTHIO)-6-CHLOROBENZOTHIAZOL-5-YL]-3-METHYL-4-DIFLUOROMETHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "UGPPDXIBZIPNOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClF2N4OS2/c1-3-4-5-24-14-19-10-7-11(9(16)6-12(10)25-14)22-15(23)21(13(17)18)8(2)20-22/h6-7,13H,3-5H2,1-2H3", "smiles": "CCCCSc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(Cl)cc2s1"}, {"compound_id": 3213214, "pref_name": "OXODIPINE(M2)", "inchikey": "VJQFAXXCTZFDFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO6/c1-4-23-18(22)14-10(3)19-9(2)13(17(20)21)15(14)11-6-5-7-12-16(11)25-8-24-12/h5-7H,4,8H2,1-3H3,(H,20,21)", "smiles": "CCOC(=O)c1c(C)nc(C)c(c1c1cccc2c1OCO2)C(=O)O"}, {"compound_id": 3221691, "pref_name": "BENZENEDIAZONIUM, 2,5-DIETHOXY-4-[(4-METHYLPHENYL)THIO]-, TETRAFLUOROBORATE(1-)", "inchikey": "AODYSPVOHILJJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N2O2S/c1-4-20-15-11-17(16(21-5-2)10-14(15)19-18)22-13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3/q+1", "smiles": "F[B-](F)(F)F.CCOc1cc(Sc2ccc(C)cc2)c(OCC)cc1[N+]#N"}, {"compound_id": 3428584, "pref_name": "2,3-BIS-(4-HYDROXY-PHENYL)-PROPIONIC ACID METHYL ESTER ", "inchikey": "MRDCWKGYSIIFDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O4/c1-20-16(19)15(12-4-8-14(18)9-5-12)10-11-2-6-13(17)7-3-11/h2-9,15,17-18H,10H2,1H3", "smiles": "COC(=O)C(Cc1ccc(O)cc1)c2ccc(O)cc2"}, {"compound_id": 3251564, "pref_name": "METHYL PERFLUORO(2-PROPOXYPROPANOATE)", "inchikey": "DSKGYKJXZRFRDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F11O3/c1-20-2(19)3(8,5(11,12)13)21-7(17,18)4(9,10)6(14,15)16/h1H3", "smiles": "COC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3432726, "pref_name": "(E)-3-(2,5-DIMETHOXYPHENYL)-1-(NAPHTH-2-YL)-PROP-2-EN-1-ONE ", "inchikey": "HVVACFNXDAHHQB-PKNBQFBNSA-N", "inchi": "InChI=1S/C21H18O3/c1-23-19-10-12-21(24-2)18(14-19)9-11-20(22)17-8-7-15-5-3-4-6-16(15)13-17/h3-14H,1-2H3/b11-9+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2ccc3ccccc3c2)c1"}, {"compound_id": 3231515, "pref_name": "32-HYDROXY-3,6,9,12,15,18,21,24,27,30-DECAOXADOTRIACONTYL NONANOATE", "inchikey": "AJUNNRBLYYGVAW-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCC"}, {"compound_id": 3451597, "pref_name": "N-(4-(2,6-DICHLOROQUINOLIN-3-YL)-6-PHENYLPYRIMIDIN-2-YL)-2-MORPHOLINOACETAMIDE", "inchikey": "QUHZMAKNTYKYTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21Cl2N5O2/c26-18-6-7-20-17(12-18)13-19(24(27)28-20)22-14-21(16-4-2-1-3-5-16)29-25(30-22)31-23(33)15-32-8-10-34-11-9-32/h1-7,12-14H,8-11,15H2,(H,29,30,31,33)", "smiles": "Clc1ccc2nc(Cl)c(cc2c1)c3cc(nc(NC(=O)CN4CCOCC4)n3)c5ccccc5"}, {"compound_id": 3250523, "pref_name": "3-(10Z)-10-HEPTADECEN-1-YLPHENOL (CARDANOL C17:1)", "inchikey": "BIEZSEGUHJMPKG-FPLPWBNLSA-N", "inchi": "InChI=1S/C23H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(24)21-22/h7-8,17,19-21,24H,2-6,9-16,18H2,1H3/b8-7-", "smiles": "CCCCCC/C=CCCCCCCCCCC1=CC(=CC=C1)O"}, {"compound_id": 3210890, "pref_name": "20-HYDROXY-3,6,9,12,15,18-HEXAOXAICOSYL NONANOATE", "inchikey": "CCSAOFZRVSTSOF-UHFFFAOYSA-N", "smiles": "CCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3207481, "pref_name": "1H,5H,11H-[1]BENZOPYRANO[6,7,8-IJ]QUINOLIZINE-10-CARBOXYLIC ACID, 2,3,6,7-TETRAHYDRO-11-OXO-", "inchikey": "KCDCNGXPPGQERR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19)", "smiles": "[O-]C(=O)c1cc2cc3c4N(CCC3)CCCc4c2oc1=O"}, {"compound_id": 3234820, "pref_name": "NORGESTERONE", "inchikey": "YPVUHOBTCWJYNQ-SLHNCBLASA-N", "inchi": "InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3,16-18,22H,1,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C=C)O)CCC4=C3CCC(=O)C4"}, {"compound_id": 3197119, "pref_name": "TETRADECAMETHYLHEXASILOXANE", "inchikey": "ADANNTOYRVPQLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H42O5Si6/c1-20(2,3)15-22(7,8)17-24(11,12)19-25(13,14)18-23(9,10)16-21(4,5)6/h1-14H3", "smiles": "O([Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C"}, {"compound_id": 3436843, "pref_name": "N-HYDROXY-9-(NAPHTHALEN-2-YL)DEC-9-ENAMIDE", "inchikey": "UUJMCLGIRMRVPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO2/c1-16(9-5-3-2-4-6-12-20(22)21-23)18-14-13-17-10-7-8-11-19(17)15-18/h7-8,10-11,13-15,23H,1-6,9,12H2,(H,21,22)", "smiles": "ONC(=O)CCCCCCCC(=C)c1ccc2ccccc2c1"}, {"compound_id": 3195980, "pref_name": "SUCCINYL CHLORIDE, METHYLENE", "inchikey": "CGCRIQNPIBHVCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4Cl2O2/c1-3(5(7)9)2-4(6)8/h1-2H2", "smiles": "ClC(=O)CC(=C)C(=O)Cl"}, {"compound_id": 3220350, "pref_name": "1-TERT-BUTYL 1H-1,2,4-TRIAZOLE-1-CARBOXYLATE", "inchikey": "XWUFRDJEUOAMNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)10-5-8-4-9-10/h4-5H,1-3H3", "smiles": "CC(C)(C)OC(=O)n1cncn1"}, {"compound_id": 3459411, "pref_name": "N6,N6'-(PYRIMIDINE-2,4-DIYL)BIS(2-METHYLQUINOLINE-4,6-DIAMINE)", "inchikey": "FOQCMEHDADMERU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N8/c1-13-9-19(25)17-11-15(3-5-21(17)28-13)30-23-7-8-27-24(32-23)31-16-4-6-22-18(12-16)20(26)10-14(2)29-22/h3-12H,1-2H3,(H2,25,28)(H2,26,29)(H2,27,30,31,32)", "smiles": "Cc1cc(N)c2cc(Nc3ccnc(Nc4ccc5nc(C)cc(N)c5c4)n3)ccc2n1"}, {"compound_id": 3220166, "pref_name": "METALLIBURE", "inchikey": "CGFFKDRVHZIQHL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14N4S2/c1-4-5(2)9-7(13)11-10-6(12)8-3/h4-5H,1H2,2-3H3,(H2,8,10,12)(H2,9,11,13)", "smiles": "S=C(NNC(=S)NC(C=C)C)NC"}, {"compound_id": 3434573, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-1-(4-NITROPHENYL)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "NLTICVZZRXZESV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26FN5O4S/c1-15-8-11-20(14-21(15)26)30(25(33)22-16(2)36-29-28-22)23(17-9-12-19(13-10-17)31(34)35)24(32)27-18-6-4-3-5-7-18/h8-14,18,23H,3-7H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccc(cc3)[N+](=O)[O-])C(=O)c4nnsc4C"}, {"compound_id": 3439590, "pref_name": "2-(3-FLUOROPHENYL)-7-PHENYL-5-(TRIFLUOROMETHYL)-1,8-NAPHTHYRIDIN-4-AMINE", "inchikey": "GBPIIHMQBCMUHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13F4N3/c22-14-8-4-7-13(9-14)18-11-16(26)19-15(21(23,24)25)10-17(27-20(19)28-18)12-5-2-1-3-6-12/h1-11H,(H2,26,27,28)", "smiles": "Nc1cc(nc2nc(cc(c12)C(F)(F)F)c3ccccc3)c4cccc(F)c4"}, {"compound_id": 3249916, "pref_name": "FLUCINDOLE", "inchikey": "FXNCRITWFOVSEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16F2N2/c1-18(2)9-3-4-13-10(7-9)11-5-8(15)6-12(16)14(11)17-13/h5-6,9,17H,3-4,7H2,1-2H3", "smiles": "CN(C)C1CCc2[nH]c3c(F)cc(F)cc3c2C1"}, {"compound_id": 3123081, "pref_name": "CEMSIDOMIDE", "inchikey": "MUKCJOOKCZSQNW-DEOSSOPVSA-N", "inchi": "InChI=1S/C28H27N3O4/c32-25-11-10-24(27(33)29-25)31-23-9-8-20(21-2-1-3-22(26(21)23)28(31)34)16-18-4-6-19(7-5-18)17-30-12-14-35-15-13-30/h1-9,24H,10-17H2,(H,29,32,33)/t24-/m0/s1", "smiles": "O=C1CC[C@H](N2C(=O)c3cccc4c(Cc5ccc(CN6CCOCC6)cc5)ccc2c34)C(=O)N1"}, {"compound_id": 3434264, "pref_name": "N-(1-(4-TERT-BUTYLPHENYL)-2-CHLOROETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "FWBZRKNSXIYHPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN3O/c1-6-15-11-17(23(5)22-15)18(24)21-16(12-20)13-7-9-14(10-8-13)19(2,3)4/h7-11,16H,6,12H2,1-5H3,(H,21,24)", "smiles": "CCc1cc(C(=O)NC(CCl)c2ccc(cc2)C(C)(C)C)n(C)n1"}, {"compound_id": 3454866, "pref_name": "4-BROMO-N-(2-METHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "YUAJCCCKCLPUKU-BMRADRMJSA-N", "inchi": "InChI=1S/C15H12BrN3S/c1-19-14(11-5-3-2-4-6-11)18-15(20-19)17-13-9-7-12(16)8-10-13/h2-10H,1H3/b17-15+", "smiles": "CN1S\\C(=N\\c2ccc(Br)cc2)\\N=C1c3ccccc3"}, {"compound_id": 3247284, "pref_name": "(3-(ALLYLOXY)PROPYL)BENZENE", "inchikey": "ZAJDPZZYLOEGDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h2-5,7-8H,1,6,9-11H2", "smiles": "C=CCOCCCc1ccccc1"}, {"compound_id": 3242602, "pref_name": "O-CYCLOHEXYL O,S-DIETHYL THIOPHOSPHATE", "inchikey": "ZJOCMGQZWCTWNX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21O3PS/c1-3-12-14(11,15-4-2)13-10-8-6-5-7-9-10/h10H,3-9H2,1-2H3", "smiles": "O=P(OCC)(OC1CCCCC1)SCC"}, {"compound_id": 3221482, "pref_name": "2,5-CYCLOHEXADIENE-1,4-DIONE, 2,5-DIHYDROXY-", "inchikey": "QFSYADJLNBHAKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H", "smiles": "OC1=CC(=O)C(=CC1=O)O"}, {"compound_id": 3232549, "pref_name": "1,2,4,6-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "KQNBZUDHTCXCNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-2-1-3-8-10(5)18-11-7(15)4-6(14)9(16)12(11)17-8/h1-4H", "smiles": "ClC1=CC(Cl)=C2OC3=C(OC2=C1Cl)C=CC=C3Cl"}, {"compound_id": 3260343, "pref_name": "CISMADINONE", "inchikey": "RNSISAJHBSCDGC-SCUQKFFVSA-N", "inchi": "InChI=1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h4,7,10,14-16,18,25H,5-6,8-9,11H2,1-3H3/t14-,15+,16+,18+,19-,20+,21+/m1/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3201051, "pref_name": "DISODIUM 5-[[4-[[6-[(4-AMINOBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOYL]AMINO]SALICYLATE", "inchikey": "FVUOWKYUMVGOJA-UHFFFAOYSA-L", "inchi": "InChI=1/C31H23N5O9S.2Na/c32-19-5-1-16(2-6-19)29(39)33-21-9-11-23-18(13-21)14-26(46(43,44)45)27(28(23)38)36-35-20-7-3-17(4-8-20)30(40)34-22-10-12-25(37)24(15-22)31(41)42;;/h1-15,37-38H,32H2,(H,33,39)(H,34,40)(H,41,42)(H,43,44,45);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(=CC=C1O)NC(=O)C2=CC=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)[O-])NC(=O)C5=CC=C(N)C=C5)C=C2"}, {"compound_id": 3261759, "pref_name": "ALPHA-PYRROLIDINOVALEROPHENONE", "inchikey": "YDIIDRWHPFMLGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO/c1-2-8-14(16-11-6-7-12-16)15(17)13-9-4-3-5-10-13/h3-5,9-10,14H,2,6-8,11-12H2,1H3", "smiles": "CCCC(C(=O)C1=CC=CC=C1)N2CCCC2"}, {"compound_id": 3208441, "pref_name": "CGA 321915", "inchikey": "QODMYONMGSMOCI-UHFFFAOYSA-N", "smiles": "CC1=NC(=NC(=C1)C2CC2)O"}, {"compound_id": 3230626, "pref_name": "(TRIPHENYLBUTA-1,3-DIENYL)BENZENE", "inchikey": "KLZOQPDGMFKODC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22/c1-22(23-14-6-2-7-15-23)27(24-16-8-3-9-17-24)28(25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21H,1H2", "smiles": "C=C(C(=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3221631, "pref_name": "CHLOROPENTAFLUOROBENZENE", "inchikey": "KGCDGLXSBHJAHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6ClF5/c7-1-2(8)4(10)6(12)5(11)3(1)9", "smiles": "FC=1C(F)=C(F)C(Cl)=C(F)C1F"}, {"compound_id": 2319160, "pref_name": "DENAGLIPTIN", "inchikey": "URRAHSMDPCMOTH-LNLFQRSKSA-N", "inchi": "InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2/t16-,17-,19-/m0/s1", "smiles": "N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1"}, {"compound_id": 2127930, "pref_name": "PROPATYL NITRATE", "inchikey": "YZZCJYJBCUJISI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3O9/c1-2-6(3-16-7(10)11,4-17-8(12)13)5-18-9(14)15/h2-5H2,1H3", "smiles": "CCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]"}, {"compound_id": 2322344, "pref_name": "ECAMSULE", "inchikey": "HEAHZSUCFKFERC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)", "smiles": "CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1"}, {"compound_id": 3436730, "pref_name": "NICOTINIC ACID(3-CHLORO-BENZYLIDENE)-HYDRAZIDE ", "inchikey": "FBPWBCALMOELRP-LZYBPNLTSA-N", "inchi": "InChI=1S/C13H10ClN3O/c14-12-5-1-3-10(7-12)8-16-17-13(18)11-4-2-6-15-9-11/h1-9H,(H,17,18)/b16-8+", "smiles": "Clc1cccc(\\C=N\\NC(=O)c2cccnc2)c1"}, {"compound_id": 3233956, "pref_name": "GLYCERYL LINOLENATE", "inchikey": "GGJRAQULURVTAJ-PDBXOOCHSA-N", "inchi": "InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-", "smiles": "CCC=C/C/C=CCC=C/CCCCCCCC(=O)OCC(O)CO"}, {"compound_id": 3218805, "pref_name": "S-ADENOSYL-DL-METHIONINE", "inchikey": "MEFKEPWMEQBLKI-YDBXVIPQSA-N", "inchi": "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7?,8-,10-,11-,14-,27?/m1/s1", "smiles": "C[S+](CCC(N)C(=O)[O-])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23"}, {"compound_id": 2126844, "pref_name": "GILTERITINIB", "inchikey": "GYQYAJJFPNQOOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)", "smiles": "CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1"}, {"compound_id": 3204709, "pref_name": "11-DEHYDRO-THROMBOXANE B2", "inchikey": "KJYIVXDPWBUJBQ-SLQLHLDPSA-N", "inchi": "InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16+,17+,18-/m1/s1", "smiles": "CCCCC[C@@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[C@@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3216317, "pref_name": "2-PROPANOL, 1,3-BIS(OCTADECYLOXY)-", "inchikey": "OCBCKLNPFLODGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H80O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-39(40)38-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOCC(O)COCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3437659, "pref_name": "N-[(1-METHYL-1H-PYRAZOLE-4-YL)CARBONYL]-N'-(3-METHYLPHENYL)-THIOUREA", "inchikey": "TVTXCWPPTIONJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4OS/c1-9-4-3-5-11(6-9)15-13(19)16-12(18)10-7-14-17(2)8-10/h3-8H,1-2H3,(H2,15,16,18,19)", "smiles": "Cc1cccc(NC(=S)NC(=O)c2cnn(C)c2)c1"}, {"compound_id": 3458897, "pref_name": "7-AMINO-5-FURAN-2-YL-2,4-DIOXO-1,3,4,5-TETRAHYDRO-2HPYRANO[2,3-D]PYRIMIDINE-6-CARBONITRILE", "inchikey": "WQNUZEPYEIILRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N4O4/c13-4-5-7(6-2-1-3-19-6)8-10(17)15-12(18)16-11(8)20-9(5)14/h1-3,7H,14H2,(H2,15,16,17,18)", "smiles": "NC1=C(C#N)C(C2=C(NC(=O)NC2=O)O1)c3occc3"}, {"compound_id": 3214766, "pref_name": "PENTAFLUOROETHANE-1-SULFONYL CHLORIDE", "inchikey": "VQHMMOSXFHZLPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C2ClF5O2S/c3-11(9,10)2(7,8)1(4,5)6", "smiles": "FC(F)(F)C(F)(F)S(Cl)(=O)=O"}, {"compound_id": 2126515, "pref_name": "DOXIFLURIDINE", "inchikey": "ZWAOHEXOSAUJHY-ZIYNGMLESA-N", "inchi": "InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1", "smiles": "C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O"}, {"compound_id": 3201753, "pref_name": "2-[[4-[BIS(2-BROMOPROPYL)AMINO]-2-TOLYL]AZO]BENZOIC ACID", "inchikey": "IUBPTOPNFAZJQA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23Br2N3O2/c1-13-10-16(25(11-14(2)21)12-15(3)22)8-9-18(13)23-24-19-7-5-4-6-17(19)20(26)27/h4-10,14-15H,11-12H2,1-3H3,(H,26,27)", "smiles": "O=C(O)C=1C=CC=CC1N=NC2=CC=C(C=C2C)N(CC(Br)C)CC(Br)C"}, {"compound_id": 3240985, "pref_name": "BENZENAMINE, N-(2-CHLOROETHYL)-4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-N-ETHYL-3-METHYL-", "inchikey": "UGDJBKWHSWJSMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl3N4O2/c1-3-23(7-6-18)12-4-5-16(11(2)8-12)21-22-17-14(19)9-13(24(25)26)10-15(17)20/h4-5,8-10H,3,6-7H2,1-2H3/b22-21+", "smiles": "CCN(CCCl)c1cc(C)c(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3432000, "pref_name": "2-(4-CHLOROPHENYL)ISOINDOLINE-1,3-DIONE ", "inchikey": "QKHKQJWODBAIMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-8H", "smiles": "Clc1ccc(cc1)N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3222072, "pref_name": "RITALINIC ACID", "inchikey": "INGSNVSERUZOAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)", "smiles": "c(ccc1C(C(=O)O)C(NCC2)CC2)cc1"}, {"compound_id": 3260615, "pref_name": "TRIAZINETRIETHANOL", "inchikey": "HUHGPYXAVBJSJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N3O3/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15/h13-15H,1-9H2", "smiles": "OCCN1CN(CCO)CN(CCO)C1"}, {"compound_id": 3429837, "pref_name": "(4-PHENYLPIPERAZIN-1-YL)(P-TOLYL)METHANONE", "inchikey": "MPTWQLUMMRYFPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O/c1-15-7-9-16(10-8-15)18(21)20-13-11-19(12-14-20)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3", "smiles": "Cc1ccc(cc1)C(=O)N2CCN(CC2)c3ccccc3"}, {"compound_id": 3216437, "pref_name": "THIOPHENE, 2-CHLORO-", "inchikey": "GSFNQBFZFXUTBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClS/c5-4-2-1-3-6-4/h1-3H", "smiles": "Clc1cccs1"}, {"compound_id": 3446030, "pref_name": "(3S)-3-(1-((3AS,6S,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-O-TOLYLUREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "ZHCQXHHVPLFIKI-PFFCDARCSA-N", "inchi": "InChI=1S/C33H43N3O10/c1-18-12-10-11-15-20(18)35-31(38)36(21(16-22(34)37)23-24(39-6)26-29(41-23)45-32(2,3)43-26)28-25(40-17-19-13-8-7-9-14-19)27-30(42-28)46-33(4,5)44-27/h7-15,21,23-30H,16-17H2,1-6H3,(H2,34,37)(H,35,38)/t21-,23+,24-,25-,26+,27-,28?,29+,30-/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(C3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5)C(=O)Nc6ccccc6C"}, {"compound_id": 3218680, "pref_name": ".BETA.-ALANINE, N-TETRADECYL-", "inchikey": "HKJKXDULJBGDED-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H35NO2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17(19)20;/h18H,2-16H2,1H3,(H,19,20);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCCCCNCCC([O-])=O"}, {"compound_id": 3444953, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[2-[4-[N-(4,6-DIMETHYLPYRIMIDINE-2-YL)AMINO]SULFONYL]PHENYLAMINO]ETHYLPIPERAZINE", "inchikey": "CGYZOJKMNXPMCK-SSEXGKCCSA-N", "inchi": "InChI=1S/C31H35ClN6O2S/c1-23-22-24(2)35-31(34-23)36-41(39,40)29-14-12-28(13-15-29)33-16-17-37-18-20-38(21-19-37)30(25-6-4-3-5-7-25)26-8-10-27(32)11-9-26/h3-15,22,30,33H,16-21H2,1-2H3,(H,34,35,36)/t30-/m1/s1", "smiles": "Cc1cc(C)nc(NS(=O)(=O)c2ccc(NCCN3CCN(CC3)[C@H](c4ccccc4)c5ccc(Cl)cc5)cc2)n1"}, {"compound_id": 3230727, "pref_name": "BROLAMFETAMINE", "inchikey": "FXMWUTGUCAKGQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3", "smiles": "COc1cc(CC(C)N)c(OC)cc1Br"}, {"compound_id": 3442960, "pref_name": "N-[2-(3,4,6,7,12,12A-HEXAHYDRO-1H-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOL-2-YL)-ETHYL]-2-METHYL-BENZAMIDE", "inchikey": "XRRAYMJTJDQNKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O/c1-17-6-2-3-7-19(17)24(29)25-10-11-27-12-13-28-16-23-21(14-18(28)15-27)20-8-4-5-9-22(20)26-23/h2-9,18,26H,10-16H2,1H3,(H,25,29)", "smiles": "Cc1ccccc1C(=O)NCCN2CCN3Cc4[nH]c5ccccc5c4CC3C2"}, {"compound_id": 3440865, "pref_name": "[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YL-PROPYL]PROP-2-YNYLAMINE", "inchikey": "DYSWLXHZWGAKMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Cl2N4/c1-2-5-17-7-11(8-20-10-18-9-19-20)13-4-3-12(15)6-14(13)16/h1,3-4,6,9-11,17H,5,7-8H2", "smiles": "Clc1ccc(C(CNCC#C)Cn2cncn2)c(Cl)c1"}, {"compound_id": 3196017, "pref_name": "4-(1-PHENYLETHYL)-O-CRESOL", "inchikey": "JNDJWNJPQORYBX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16O/c1-11-10-14(8-9-15(11)16)12(2)13-6-4-3-5-7-13/h3-10,12,16H,1-2H3", "smiles": "OC1=CC=C(C=C1C)C(C=2C=CC=CC2)C"}, {"compound_id": 2318771, "pref_name": "GSK-356278", "inchikey": "AWDJJMXJUOHGLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25)", "smiles": "CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4sc(C)nc4C)o3)cnc21"}, {"compound_id": 3258604, "pref_name": "(2-CHLORO-4-NITROPHENYL)PHENYLACETONITRILE", "inchikey": "UGUGQRBDGGRJER-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9ClN2O2/c15-14-8-11(17(18)19)6-7-12(14)13(9-16)10-4-2-1-3-5-10/h1-8,13H", "smiles": "N#CC(C=1C=CC=CC1)C2=CC=C(C=C2Cl)[N+](=O)[O-]"}, {"compound_id": 3240476, "pref_name": "CYBUTRYNE", "inchikey": "HDHLIWCXDDZUFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)", "smiles": "c1(nc(NC(C)(C)C)nc(n1)SC)NC1CC1"}, {"compound_id": 3229813, "pref_name": "TETRAPHENYLLEAD", "inchikey": "WBJSMHDYLOJVKC-UHFFFAOYSA-N", "inchi": "InChI=1/4C6H5.Pb/c4*1-2-4-6-5-3-1;/h4*1-5H;/rC24H20Pb/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H", "smiles": "c1ccc(cc1)[Pb](c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3227733, "pref_name": "2,3-DIFLUOROANISOLE", "inchikey": "RDOGTTNFVLSBKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F2O/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3", "smiles": "COc1cccc(F)c1F"}, {"compound_id": 3247975, "pref_name": "2-[(2-AMINO-1-NAPHTHYL)AZO]-5-NITROPHENOL", "inchikey": "VQAXLVSIIUKAAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12N4O3/c17-13-7-5-10-3-1-2-4-12(10)16(13)19-18-14-8-6-11(20(22)23)9-15(14)21/h1-9,21H,17H2", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=C(N)C=CC=3C=CC=CC32)C(O)=C1"}, {"compound_id": 3254208, "pref_name": "1-HYDROXY-4-((2-HYDROXYETHYL)AMINO)ANTHRAQUINONE", "inchikey": "BZZAYWMGXWVQKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO4/c18-8-7-17-11-5-6-12(19)14-13(11)15(20)9-3-1-2-4-10(9)16(14)21/h1-6,17-19H,7-8H2", "smiles": "OCCNc1ccc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3253526, "pref_name": "QUINOXALINE, 2,3-BIS(4-METHOXYPHENYL)-", "inchikey": "JMLIBSAYWRQXIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O2/c1-25-17-11-7-15(8-12-17)21-22(16-9-13-18(26-2)14-10-16)24-20-6-4-3-5-19(20)23-21/h3-14H,1-2H3", "smiles": "COc1ccc(cc1)c1nc2c(cccc2)nc1c1ccc(OC)cc1"}, {"compound_id": 3242241, "pref_name": "5-(4-METHYL-1,3-DIOXOLAN-2-YL)-1,3-BENZODIOXOLE", "inchikey": "HXNSADTWQWLFCB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O4/c1-7-5-12-11(15-7)8-2-3-9-10(4-8)14-6-13-9/h2-4,7,11H,5-6H2,1H3", "smiles": "O1C2=CC=C(C=C2OC1)C3OCC(O3)C"}, {"compound_id": 3238914, "pref_name": "3,4-DIFLUOROANISOLE", "inchikey": "DSEVNUCNUTYYHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3", "smiles": "COc1ccc(F)c(F)c1"}, {"compound_id": 2132847, "pref_name": "SACUBITRIL", "inchikey": "PYNXFZCZUAOOQC-UTKZUKDTSA-N", "inchi": "InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1", "smiles": "CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O"}, {"compound_id": 3456004, "pref_name": "3-METHYL-4-(METHYLTHIO)PHENYL DIETHYLCARBAMATE", "inchikey": "ADUVZSJIWIZAII-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2S/c1-5-14(6-2)13(15)16-11-7-8-12(17-4)10(3)9-11/h7-9H,5-6H2,1-4H3", "smiles": "CCN(CC)C(=O)Oc1ccc(SC)c(C)c1"}, {"compound_id": 3251268, "pref_name": "1-TERT-BUTYL-4-CHLOROCYCLOHEXANE", "inchikey": "UFKRVFDHUZGOKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19Cl/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9H,4-7H2,1-3H3/t8-,9-", "smiles": "CC(C)(C)C1CCC(Cl)CC1"}, {"compound_id": 3230077, "pref_name": "FINGOLIMOD", "inchikey": "KKGQTZUTZRNORY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3", "smiles": "CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N"}, {"compound_id": 3250943, "pref_name": "2-METHYLDECYL METHACRYLATE", "inchikey": "MDVCZOLFOLUIGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-5-6-7-8-9-10-11-14(4)12-17-15(16)13(2)3/h14H,2,5-12H2,1,3-4H3", "smiles": "O=C(OCC(C)CCCCCCCC)C(=C)C"}, {"compound_id": 3256123, "pref_name": "BENZENEPROPANAMIDE, N-[2-CHLORO-5-[(PHENYLAMINO)SULFONYL]PHENYL]-2-(OCTADECYLOXY)-.BETA.-OXO-", "inchikey": "DFKPOYWYIKFZJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H53ClN2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-29-47-38-26-21-20-25-34(38)37(43)31-39(44)41-36-30-33(27-28-35(36)40)48(45,46)42-32-23-18-17-19-24-32/h17-21,23-28,30,42H,2-16,22,29,31H2,1H3,(H,41,44)", "smiles": "CCCCCCCCCCCCCCCCCCOc1c(cccc1)C(=O)CC(=O)Nc1c(Cl)ccc(c1)S(=O)(=O)Nc1ccccc1"}, {"compound_id": 3217672, "pref_name": "2,6-DIAMINO-3-((PYRIDIN-3-YL)AZO)PYRIDINE", "inchikey": "OXEIXRNCCWLEFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N6/c11-9-4-3-8(10(12)14-9)16-15-7-2-1-5-13-6-7/h1-6H,(H4,11,12,14)", "smiles": "Nc1ccc(N=Nc2cccnc2)c(N)n1"}, {"compound_id": 3214985, "pref_name": "N,N,N-TRIMETHYL-4-[[4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]ANILINIUM METHYL SULPHATE", "inchikey": "ICFWAEAVVOIYLC-UHFFFAOYSA-M", "inchi": "InChI=1/C21H22N5O2.CH4O4S/c1-26(2,3)21-14-10-17(11-15-21)22-16-4-6-18(7-5-16)23-24-19-8-12-20(13-9-19)25(27)28;1-5-6(2,3)4/h4-15,22H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)NC3=CC=C(C=C3)[N+](C)(C)C)C=C1.O=S(=O)([O-])OC"}, {"compound_id": 3430661, "pref_name": "7-(2-(METHOXYIMINO)-2-PHENYLETHOXY)-3-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "KRRCTKZCBWPDGB-LVWGJNHUSA-N", "inchi": "InChI=1S/C24H19NO4/c1-27-25-22(18-10-6-3-7-11-18)16-28-19-12-13-20-23(14-19)29-15-21(24(20)26)17-8-4-2-5-9-17/h2-15H,16H2,1H3/b25-22-", "smiles": "CO\\N=C(\\COc1ccc2C(=O)C(=COc2c1)c3ccccc3)/c4ccccc4"}, {"compound_id": 3201105, "pref_name": "2-ETHYLHEXYL 3,3-DIMETHYLBUTYRATE", "inchikey": "JJWQSQQIIZKVMT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-6-8-9-12(7-2)11-16-13(15)10-14(3,4)5/h12H,6-11H2,1-5H3", "smiles": "O=C(OCC(CC)CCCC)CC(C)(C)C"}, {"compound_id": 2123867, "pref_name": "ERYTHROMYCIN ESTOLATE", "inchikey": "AWMFUEJKWXESNL-JZBHMOKNSA-N", "inchi": "InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1", "smiles": "CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O"}, {"compound_id": 3258555, "pref_name": "BIS(2,6-DIMETHYLPHENYL)ACETONITRILE", "inchikey": "VELLWTFWQTXZAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N/c1-12-7-5-8-13(2)17(12)16(11-19)18-14(3)9-6-10-15(18)4/h5-10,16H,1-4H3", "smiles": "Cc1cccc(C)c1C(C#N)c1c(C)cccc1C"}, {"compound_id": 3244598, "pref_name": "METHYL 2-PYRIDYLACETATE", "inchikey": "ORAKNQSHWMHCEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-11-8(10)6-7-4-2-3-5-9-7/h2-5H,6H2,1H3", "smiles": "COC(=O)Cc1ccccn1"}, {"compound_id": 3261807, "pref_name": "DECANEDIOIC ACID, BIS(PHENYLMETHYL) ESTER", "inchikey": "DVLXEVMGHXWBOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30O4/c25-23(27-19-21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-24(26)28-20-22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2", "smiles": "O=C(CCCCCCCCC(=O)OCc1ccccc1)OCc1ccccc1"}, {"compound_id": 2124663, "pref_name": "METRONIDAZOLE", "inchikey": "VAOCPAMSLUNLGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CCO"}, {"compound_id": 3448550, "pref_name": "3,4-DIMETHYL-1-(2-METHYL-3-NITROPHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "UYOPUCGRFXKTDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O4/c1-7-8(2)13(17)14(12(7)16)10-5-4-6-11(9(10)3)15(18)19/h4-6H,1-3H3", "smiles": "CC1=C(C)C(=O)N(C1=O)c2cccc(c2C)[N+](=O)[O-]"}, {"compound_id": 3202415, "pref_name": "PIPRAMADOL", "inchikey": "JRLWHJKUNYBJRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H35ClN2O2/c1-18(22(27)25(2)20-9-4-3-5-10-20)23(28)13-16-26(17-14-23)15-12-19-8-6-7-11-21(19)24/h6-8,11,18,20,28H,3-5,9-10,12-17H2,1-2H3", "smiles": "CC(C(=O)N(C)C1CCCCC1)C2(O)CCN(CCc3ccccc3Cl)CC2"}, {"compound_id": 3244465, "pref_name": "PURPUREA GLYCOSIDE B", "inchikey": "GUXZNBKFWVYHTD-BSRJTRJGSA-N", "inchi": "InChI=1S/C47H74O19/c1-20-41(64-35-15-29(50)42(21(2)60-35)65-36-16-30(51)43(22(3)61-36)66-44-40(56)39(55)38(54)32(18-48)63-44)28(49)14-34(59-20)62-25-8-10-45(4)24(13-25)6-7-27-26(45)9-11-46(5)37(23-12-33(53)58-19-23)31(52)17-47(27,46)57/h12,20-22,24-32,34-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30+,31+,32-,34+,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46-,47+/m1/s1", "smiles": "C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2[C@H](O[C@@H](C[C@@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6CC[C@]8(C7(C[C@@H]([C@@H]8C9=CC(=O)OC9)O)O)C)C)C)O)O"}, {"compound_id": 3255265, "pref_name": "PIMEFYLLIN", "inchikey": "CDHVRXOLGDSJGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N6O2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)7-6-17-9-11-4-3-5-16-8-11/h3-5,8,10,17H,6-7,9H2,1-2H3", "smiles": "CN1C(=O)N(C)c2ncn(CCNCc3cccnc3)c2C1=O"}, {"compound_id": 3438226, "pref_name": "(3,4-DIPHENYLCYCLOBUTANE-1,2-DIYL)BIS((1H-PYRROL-2-YL)METHANONE)", "inchikey": "DEKNYMUIEYHMRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N2O2/c29-25(19-13-7-15-27-19)23-21(17-9-3-1-4-10-17)22(18-11-5-2-6-12-18)24(23)26(30)20-14-8-16-28-20/h1-16,21-24,27-28H", "smiles": "O=C(C1C(C(C1c2ccccc2)c3ccccc3)C(=O)c4ccc[nH]4)c5ccc[nH]5"}, {"compound_id": 3238095, "pref_name": "2-(3-AMINOPROPYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE", "inchikey": "UORBMPNLYIVOCG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12N2OS/c11-6-3-7-12-10(13)8-4-1-2-5-9(8)14-12/h1-2,4-5H,3,6-7,11H2", "smiles": "O=C1C=2C=CC=CC2SN1CCCN"}, {"compound_id": 3432151, "pref_name": "1-(4-CHLOROPHENYL)-3-(PYRIDIN-2-YLMETHYL)THIOUREA ", "inchikey": "WRJUFCDCMUDAFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClN3S/c14-10-4-6-11(7-5-10)17-13(18)16-9-12-3-1-2-8-15-12/h1-8H,9H2,(H2,16,17,18)", "smiles": "Clc1ccc(NC(=S)NCc2ccccn2)cc1"}, {"compound_id": 3254684, "pref_name": "BISOXATIN ACETATE", "inchikey": "ZCBJDQBSLZREAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19NO6/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)23(28)25-21-5-3-4-6-22(21)31-24/h3-14H,1-2H3,(H,25,28)", "smiles": "CC(=O)Oc1ccc(cc1)C1(Oc2c(NC1=O)cccc2)c1ccc(OC(=O)C)cc1"}, {"compound_id": 3240423, "pref_name": "(1H,1H-PERFLUORO-16-METHYLHEPTADECYL)OXIRANE", "inchikey": "OKXFOOHGEWKLIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H5F35O/c21-4(22,1-3-2-56-3)6(24,25)8(28,29)10(32,33)12(36,37)14(40,41)16(44,45)18(48,49)17(46,47)15(42,43)13(38,39)11(34,35)9(30,31)7(26,27)5(23,19(50,51)52)20(53,54)55/h3H,1-2H2", "smiles": "C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1OC1"}, {"compound_id": 3458914, "pref_name": "2-AMINO-6-(4''-CHLOROPHENYLTHIO)-4-(6'-METHYL-2'-(P-TOLYLTHIO)QUINOLIN-3'-YL)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "OFBCJCPDWPFTEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20ClN5S2/c1-17-3-8-21(9-4-17)37-29-23(14-19-13-18(2)5-12-26(19)35-29)27-24(15-32)28(34)36-30(25(27)16-33)38-22-10-6-20(31)7-11-22/h3-14H,1-2H3,(H2,34,36)", "smiles": "Cc1ccc(Sc2nc3ccc(C)cc3cc2c4c(C#N)c(N)nc(Sc5ccc(Cl)cc5)c4C#N)cc1"}, {"compound_id": 3257843, "pref_name": "\u00df-D-GLUCOPYRANOSIDE, 1A,1B,2,5A,6,6A-HEXAHYDRO-6-[(4-HYDROXY-3-METHOXYBENZOYL)OXY]-1A-(HYDROXYMETHYL)OXIRENO[4,5]CYCLOPENTA[1,2-C]PYRAN-2-YL, [1AS-(1AA,1B\u00df,2\u00df,5A\u00df,6\u00df,6AA)]-", "inchikey": "AKNILCMFRRDTEY-UHFFFAOYSA-N", "inchi": "InChI=1/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3", "smiles": "O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(OC)=C5"}, {"compound_id": 3238578, "pref_name": "IN-H8612 (PICOXYSTROBIN METABOLITE)", "inchikey": "FRHBUJIXNLOLOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O4/c10-8(11)7-5-3-1-2-4-6(5)9(12)13-7/h1-4,7H,(H,10,11)", "smiles": "c1ccc2c(c1)C(OC2=O)C(=O)O"}, {"compound_id": 3245318, "pref_name": "2-((BIS(2-((1-OXOOCTADECYL)AMINO)ETHYL)AMINO)CARBONYL)BENZOIC ACID", "inchikey": "CJMFXGGZYSIPRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H85N3O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-45(52)49-39-41-51(47(54)43-35-33-34-36-44(43)48(55)56)42-40-50-46(53)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36H,3-32,37-42H2,1-2H3,(H,49,52)(H,50,53)(H,55,56)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3431898, "pref_name": "CIS-N-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "DLQXAWIVHRHOQT-OYRHEFFESA-N", "inchi": "InChI=1S/C29H32ClN9O/c1-37-13-15-38(16-14-37)20-9-11-21(12-10-20)39-28-24(27(31)32-17-33-28)25(36-39)18-5-7-19(8-6-18)34-29-35-23-4-2-3-22(30)26(23)40-29/h2-8,17,20-21H,9-16H2,1H3,(H,34,35)(H2,31,32,33)/t20-,21+", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)cc4)c7c(N)ncnc37"}, {"compound_id": 3226406, "pref_name": "2-METHOXYPHENYL 2-FUROATE", "inchikey": "HNPMEKZRDNZDNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O4/c1-14-9-5-2-3-6-10(9)16-12(13)11-7-4-8-15-11/h2-8H,1H3", "smiles": "COc1ccccc1OC(=O)c1ccco1"}, {"compound_id": 3432724, "pref_name": "(2E)-3-(2-CHLORO-8-METHYLQUINOLIN-3-YL)-1-(5-IODOTHIEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "CYSTYXVRTBCXCN-AATRIKPKSA-N", "inchi": "InChI=1S/C17H11ClINOS/c1-10-3-2-4-11-9-12(17(18)20-16(10)11)5-6-13(21)14-7-8-15(19)22-14/h2-9H,1H3/b6-5+", "smiles": "Cc1cccc2cc(\\C=C\\C(=O)c3ccc(I)s3)c(Cl)nc12"}, {"compound_id": 3236274, "pref_name": "(8E,10E)-DODECA-8,10-DIENYL ACETATE", "inchikey": "NTKDSWPSEFZZOZ-VNKDHWASSA-N", "inchi": "InChI=1/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-6H,7-13H2,1-2H3", "smiles": "O=C(OCCCCCCCC=CC=CC)C"}, {"compound_id": 3444285, "pref_name": "2-OXO-2-(5-PHENYL-3-(THIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHYL THIOMORPHOLINE-4-CARBODITHIOATE", "inchikey": "HEVICRJXARZCNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3OS4/c24-19(14-28-20(25)22-8-11-26-12-9-22)23-17(15-5-2-1-3-6-15)13-16(21-23)18-7-4-10-27-18/h1-7,10,17H,8-9,11-14H2", "smiles": "O=C(CSC(=S)N1CCSCC1)N2N=C(CC2c3ccccc3)c4cccs4"}, {"compound_id": 3217303, "pref_name": "2-TERT-BUTYL-6-ETHYLPHENOL", "inchikey": "APIQWHVRWQYLFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-5-9-7-6-8-10(11(9)13)12(2,3)4/h6-8,13H,5H2,1-4H3", "smiles": "CCc1c(O)c(ccc1)C(C)(C)C"}, {"compound_id": 3436659, "pref_name": "3-METHYL-4-(3-METHYLISOXAZOL-5-YL)-1-(4-P-TOLYLTHIAZOL-2-YL)-1H-PYRAZOL-5-OL", "inchikey": "YYTFRUHFOBMKMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O2S/c1-10-4-6-13(7-5-10)14-9-25-18(19-14)22-17(23)16(12(3)20-22)15-8-11(2)21-24-15/h4-9,23H,1-3H3", "smiles": "Cc1ccc(cc1)c2csc(n2)n3nc(C)c(c3O)c4onc(C)c4"}, {"compound_id": 3229504, "pref_name": "BUTANOYL CHLORIDE, 3,3-DIMETHYL-", "inchikey": "BUTKIHRNYUEGKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO/c1-6(2,3)4-5(7)8/h4H2,1-3H3", "smiles": "CC(C)(C)CC(Cl)=O"}, {"compound_id": 3208175, "pref_name": "O-DESMETHYL-2P-HYDROXY-INDOMETHACIN PHENETHYLAMIDE", "inchikey": "WTKXBAMDBPYRKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClN2O4/c1-16-21(14-25(32)28-15-24(31)17-5-3-2-4-6-17)22-13-20(30)11-12-23(22)29(16)26(33)18-7-9-19(27)10-8-18/h2-13,24,30-31H,14-15H2,1H3,(H,28,32)", "smiles": "Cc1c(CC(=NCC(c2ccccc2)O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)O"}, {"compound_id": 3207022, "pref_name": "[(2,6-DIBROMO-4-METHYLPHENOXY)METHYL]OXIRANE", "inchikey": "XWEPFVUYXGEZOY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10Br2O2/c1-6-2-8(11)10(9(12)3-6)14-5-7-4-13-7/h2-3,7H,4-5H2,1H3", "smiles": "BrC=1C=C(C=C(Br)C1OCC2OC2)C"}, {"compound_id": 2126635, "pref_name": "ESFLURBIPROFEN", "inchikey": "SYTBZMRGLBWNTM-JTQLQIEISA-N", "inchi": "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1", "smiles": "C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1"}, {"compound_id": 3252924, "pref_name": "C18-DATS", "inchikey": "OMWNLIPXMZVLSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H40O3S/c1-3-5-7-9-10-12-13-20-15-16-21(14-11-8-6-4-2)24-19-22(28(25,26)27)17-18-23(20)24/h17-21H,3-16H2,1-2H3,(H,25,26,27)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCCC)CCCCCC"}, {"compound_id": 3445470, "pref_name": "CONCKURCHINE", "inchikey": "ALQAUMHHCJMVID-LQOGWUMHSA-N", "inchi": "InChI=1S/C21H32N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h3,12-13,15-19H,4-11,22H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1", "smiles": "C[C@@H]1N=C[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](N)CC[C@]45C)[C@@H]2CC[C@H]13"}, {"compound_id": 3214390, "pref_name": "9-AZABICYCLO[3.3.1]NONAN-3-ONE", "inchikey": "JIYPUEZSSJAXBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO/c10-8-4-6-2-1-3-7(5-8)9-6/h6-7,9H,1-5H2", "smiles": "C1CC2CC(=O)CC(C1)N2"}, {"compound_id": 3225814, "pref_name": "(Z,E)-TRIDECA-4,7-DIEN-1-OL", "inchikey": "RJYCGBIUZZJVLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-10,14H,2-5,8,11-13H2,1H3", "smiles": "OCCCC=CCC=CCCCCC"}, {"compound_id": 3223940, "pref_name": "N-(4-HYDROXYBUTYL)-N-METHYLPERFLUOROOCTANESULFONAMIDE", "inchikey": "IARCBLTVLGDOGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F17NO3S/c1-31(4-2-3-5-32)35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h32H,2-5H2,1H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCO"}, {"compound_id": 3256005, "pref_name": "SILICON TETRACHLORIDE", "inchikey": "FDNAPBUWERUEDA-UHFFFAOYSA-N", "inchi": "InChI=1/Cl4Si/c1-5(2,3)4", "smiles": "Cl[Si](Cl)(Cl)Cl"}, {"compound_id": 3224128, "pref_name": "4-METHOXYPHENETHYLAMINE", "inchikey": "WSWPCNMLEVZGSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6-7,10H2,1H3", "smiles": "COc1ccccc1CC[NH3+]"}, {"compound_id": 2319856, "pref_name": "DU 125530", "inchikey": "LYXKFNHUJJDTIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2", "smiles": "O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1"}, {"compound_id": 3227170, "pref_name": "METHYL 5-OXO-1-[3-(TRIETHOXYSILYL)PROPYL]PYRROLIDINE-3-CARBOXYLATE", "inchikey": "GJHHDZHJMFJSQX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H29NO6Si/c1-5-20-23(21-6-2,22-7-3)10-8-9-16-12-13(11-14(16)17)15(18)19-4/h13H,5-12H2,1-4H3", "smiles": "O=C(OC)C1CC(=O)N(CCC[Si](OCC)(OCC)OCC)C1"}, {"compound_id": 3441420, "pref_name": "1-METHOXY-3-PENTOXYBENZENE", "inchikey": "ZMEYAQYGNVBMKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-3-4-5-9-14-12-8-6-7-11(10-12)13-2/h6-8,10H,3-5,9H2,1-2H3", "smiles": "CCCCCOc1cccc(OC)c1"}, {"compound_id": 3427730, "pref_name": "2-(2-BENZYL-PHENYL)-5-BUTYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "FCLZPSNCFZACFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H31N7O/c1-2-3-17-31-36-40(30-16-10-7-13-27(30)22-24-11-5-4-6-12-24)33(41)39(31)23-25-18-20-26(21-19-25)28-14-8-9-15-29(28)32-34-37-38-35-32/h4-16,18-21H,2-3,17,22-23H2,1H3,(H,34,35,37,38)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5Cc6ccccc6"}, {"compound_id": 2125154, "pref_name": "RIFAPENTINE", "inchikey": "WDZCUPBHRAEYDL-GZAUEHORSA-N", "inchi": "InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C"}, {"compound_id": 3428216, "pref_name": "NEOCRYPTOLEPINE", "inchikey": "PZIIKMBOSNKNFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-13-12-7-3-4-8-14(12)17-16(13)18/h2-10H,1H3", "smiles": "Cn1c2ccccc2cc3c4ccccc4nc13"}, {"compound_id": 3211755, "pref_name": "SODIUM TETRABORATE PENTAHYDRATE", "inchikey": "QZSYXKPOZFXCDM-UHFFFAOYSA-N", "inchi": "InChI=1S/B4O7.2Na.5H2O/c5-1-9-3(7)11-4(8)10-2-6;;;;;;;/h;;;5*1H2/q-2;2*+1;;;;;", "smiles": "O.O.O.O.O.[Na+].[Na+].[O-]B(OB=O)OB([O-])OB=O"}, {"compound_id": 3456275, "pref_name": "O-ETHYL O-5-ISOPROPYL-2-METHYLPHENYL PHOSPHOROCHLORIDOTHIOATE", "inchikey": "JICYOUMNOTWZPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18ClO2PS/c1-5-14-16(13,17)15-12-8-11(9(2)3)7-6-10(12)4/h6-9H,5H2,1-4H3", "smiles": "CCOP(=S)(Cl)Oc1cc(ccc1C)C(C)C"}, {"compound_id": 3446021, "pref_name": "(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-BIS(ACETYLOXY)-1,11-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-9-(3-OXOBUTOXY)-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "JJRSKFYKDZZMRY-GBFWYFJSSA-N", "inchi": "InChI=1S/C51H59NO15/c1-28(53)23-24-62-36-25-37-50(27-63-37,67-31(4)55)42-44(66-46(59)34-21-15-10-16-22-34)51(61)26-35(29(2)38(48(51,5)6)41(64-30(3)54)43(57)49(36,42)7)65-47(60)40(56)39(32-17-11-8-12-18-32)52-45(58)33-19-13-9-14-20-33/h8-22,35-37,39-44,56-57,61H,23-27H2,1-7H3,(H,52,58)/t35-,36-,37+,39-,40+,41+,42-,43-,44-,49+,50-,51+/m0/s1", "smiles": "CC(=O)CCO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)[C@H](O)[C@]13C)C5(C)C)C"}, {"compound_id": 3211847, "pref_name": "2-[(7-HYDROXY-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL)METHYL]ISOTHIOUREA MONOHYDROCHLORIDE", "inchikey": "JQYFGNGRYWMPEW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N6OS.ClH/c1-4-2-6(15)14-8(11-4)12-5(13-14)3-16-7(9)10;/h2,15H,3H2,1H3,(H3,9,10);1H", "smiles": "Cl.N=C(SCC=1N=C2N=C(C=C(O)N2N1)C)N"}, {"compound_id": 3192988, "pref_name": "SODIUM 2-[(2-HYDROXYNAPHTHYL)AZO]NAPHTHALENESULPHONATE", "inchikey": "VVNRQZDDMYBBJY-UHFFFAOYSA-M", "inchi": "InChI=1/C20H14N2O4S.Na/c23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h1-12,23H,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)c3c4ccccc4ccc3N=Nc1c2ccccc2ccc1O"}, {"compound_id": 3249884, "pref_name": "GNF-PF-4385", "inchikey": "AKIIMLCQTGCWQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3/c1-18(2)14-11-9-13(10-12-14)17-19(3)15-7-5-6-8-16(15)20(17)4/h5-12,17H,1-4H3", "smiles": "CN(C)c1ccc(cc1)C1N(C)c2ccccc2N1C"}, {"compound_id": 3246718, "pref_name": "1-(2,3-DIHYDRO-1H-INDOL-5-YL)ETHAN-1-ONE", "inchikey": "GYMZRGMAWRJZPV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11NO/c1-7(12)8-2-3-10-9(6-8)4-5-11-10/h2-3,6,11H,4-5H2,1H3", "smiles": "O=C(C1=CC=C2NCCC2=C1)C"}, {"compound_id": 3210510, "pref_name": "HENEICOSANE", "inchikey": "FNAZRRHPUDJQCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3459276, "pref_name": "4-(1-ALLYL-6-METHOXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-AMINO-5,10-DIOXO-5,10-DIHYDRO-4H-BENZO[G]CHROMENE-3-CARBONITRILE", "inchikey": "YQYRGKYECVODTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19N3O5/c1-3-10-30-20-9-8-15(34-2)11-14(20)12-18(27(30)33)21-19(13-28)26(29)35-25-22(21)23(31)16-6-4-5-7-17(16)24(25)32/h3-9,11-12,21H,1,10,29H2,2H3", "smiles": "COc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C(=C(N)OC4=C3C(=O)c5ccccc5C4=O)C#N"}, {"compound_id": 3229442, "pref_name": "N,N-DIMETHYL-1H-INDOLE-1-PROPYLAMINE", "inchikey": "VZQZKEYQPBNATK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2/c1-14(2)9-5-10-15-11-8-12-6-3-4-7-13(12)15/h3-4,6-8,11H,5,9-10H2,1-2H3", "smiles": "CN(C)CCCn1ccc2ccccc12"}, {"compound_id": 3213455, "pref_name": "5,9-DIMETHYL-4,8-DECADIENOIC ACID", "inchikey": "HPOYZGTYWKRTPU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-10(2)6-4-7-11(3)8-5-9-12(13)14/h6,8H,4-5,7,9H2,1-3H3,(H,13,14)", "smiles": "O=C(O)CCC=C(C)CCC=C(C)C"}, {"compound_id": 3250261, "pref_name": "2,3-DIHYDROXYPROPYL ACRYLATE", "inchikey": "OWPUOLBODXJOKH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O4/c1-2-6(9)10-4-5(8)3-7/h2,5,7-8H,1,3-4H2", "smiles": "O=C(OCC(O)CO)C=C"}, {"compound_id": 3242868, "pref_name": "PENTYL HEXANOATE", "inchikey": "WRFZKAGPPQGDDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCCOC(=O)CCCCC"}, {"compound_id": 3194850, "pref_name": "P-BENZOQUINONE DIOXIME", "inchikey": "LNHURPJLTHSVMU-SFECMWDFSA-N", "inchi": "InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,7,9H", "smiles": "ONc1ccc(cc1)N=O"}, {"compound_id": 3256401, "pref_name": "6-{2-[(E)-(5,6-DIHYDRO-1,4,2-DIOXAZIN-3-YL)(METHOXYIMINO)METHYL]PHENOXY}-5-FLUOROPYRIMIDIN-4(3H)-ONE", "inchikey": "HGGMQELFVNXQAD-XDHOZWIPSA-N", "inchi": "InChI=1S/C15H13FN4O5/c1-22-19-12(15-20-24-7-6-23-15)9-4-2-3-5-10(9)25-14-11(16)13(21)17-8-18-14/h2-5,8H,6-7H2,1H3,(H,17,18,21)/b19-12+", "smiles": "CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(O)c1F"}, {"compound_id": 3204190, "pref_name": "4-(4-CHLOROPHENYL)-4-HYDROXYPIPERIDIN-2-ONE", "inchikey": "FOZDUEGEXJAZGP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12ClNO2/c12-9-3-1-8(2-4-9)11(15)5-6-13-10(14)7-11/h1-4,15H,5-7H2,(H,13,14)", "smiles": "O=C1NCCC(O)(C2=CC=C(Cl)C=C2)C1"}, {"compound_id": 3225404, "pref_name": "9-FORMYLNONANOIC ACID", "inchikey": "FYURGFQVSMALOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)", "smiles": "OC(=O)CCCCCCCCC=O"}, {"compound_id": 3222470, "pref_name": "4-BROMO-2-FLUOROANISOLE", "inchikey": "DWNXGZBXFDNKOR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6BrFO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3", "smiles": "FC1=CC(Br)=CC=C1OC"}, {"compound_id": 3217097, "pref_name": "SODIUM A-(ACRYLOYLAMINO)-[4-[[9,10-DIHYDRO-4-(ISOPROPYLAMINO)-9,10-DIOXO-1-ANTHRYL]AMINO]PHENOXY]TOLUENESULPHONATE", "inchikey": "ZKCKMKNDEZOBMH-UHFFFAOYSA-M", "inchi": "InChI=1/C33H29N3O7S.Na/c1-4-28(37)34-18-20-8-7-11-27(33(20)44(40,41)42)43-22-14-12-21(13-15-22)36-26-17-16-25(35-19(2)3)29-30(26)32(39)24-10-6-5-9-23(24)31(29)38;/h4-17,19,35-36H,1,18H2,2-3H3,(H,34,37)(H,40,41,42);/q;+1/p-1", "smiles": "[Na+].O=C(C=C)NCC=1C=CC=C(OC2=CC=C(C=C2)NC3=CC=C(NC(C)C)C=4C(=O)C=5C=CC=CC5C(=O)C34)C1S(=O)(=O)[O-]"}, {"compound_id": 3226682, "pref_name": "1-IODOPERFLUOROPENTANE", "inchikey": "KCEJJSGJNCSQFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F11I/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17", "smiles": "FC(I)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3434108, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-METHOXY-N,1,4-TRIMETHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "SQHCNWWONQHZPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClN4O3/c1-10-7-13(23-4)19(3)15(14(10)20(21)22)18(2)9-11-5-6-12(16)17-8-11/h5-6,8,10,13H,7,9H2,1-4H3", "smiles": "COC1CC(C)C(=C(N(C)Cc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3428805, "pref_name": "3-ISOPROPYL-1-PROPYL-5-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "FOVKKLYIXHRZPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6O2/c1-4-13-30-20(21(24(31)32)22(27-30)15(2)3)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23-25-28-29-26-23/h5-12,15H,4,13-14H2,1-3H3,(H,31,32)(H,25,26,28,29)", "smiles": "CCCn1nc(C(C)C)c(C(=O)O)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3259444, "pref_name": "1,1,1-TRIFLUORO-2-(TRIFLUOROMETHYL)-4-PENTEN-2-OL", "inchikey": "VHSCQANAKTXZTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6F6O/c1-2-3-4(13,5(7,8)9)6(10,11)12/h2,13H,1,3H2", "smiles": "OC(CC=C)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3217077, "pref_name": "N-[3-(TRIMETHOXYSILYL)PROPYL]-N'-(VINYLBENZYL)ETHYLENEDIAMINE MONOHYDROCHLORIDE", "inchikey": "MYWJOHLSXLTXCV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H30N2O3Si.ClH/c1-5-16-9-6-7-10-17(16)15-19-13-12-18-11-8-14-23(20-2,21-3)22-4;/h5-7,9-10,18-19H,1,8,11-15H2,2-4H3;1H", "smiles": "Cl.O(C)[Si](OC)(OC)CCCNCCNCC=1C=CC=CC1C=C"}, {"compound_id": 3205265, "pref_name": "TRISODIUM 4-HYDROXY-5-[[1-OXO-3-(PHENYLSULPHONYL)PROPYL]AMINO]-3-[[4-[[1-OXO-3-(PHENYLSULPHONYL)PROPYL]AMINO]-2-SULPHONATOPHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "YHNAOWQQZRUAAJ-UHFFFAOYSA-K", "inchi": "InChI=1/C34H30N4O16S5.3Na/c39-30(13-15-55(42,43)23-7-3-1-4-8-23)35-22-11-12-26(28(19-22)58(49,50)51)37-38-33-29(59(52,53)54)18-21-17-25(57(46,47)48)20-27(32(21)34(33)41)36-31(40)14-16-56(44,45)24-9-5-2-6-10-24;;;/h1-12,17-20,41H,13-16H2,(H,35,39)(H,36,40)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C(O)=C3C(C=C(C=C3NC(=O)CCS(=O)(=O)C=4C=CC=CC4)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-])CCS(=O)(=O)C=5C=CC=CC5"}, {"compound_id": 3219561, "pref_name": "2-PENTENENITRILE", "inchikey": "ISBHMJZRKAFTGE-ONEGZZNKSA-N", "inchi": "InChI=1/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3", "smiles": "CCC=CC#N"}, {"compound_id": 2126252, "pref_name": "CILOFEXOR", "inchikey": "KZSKGLFYQAYZCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)", "smiles": "O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1"}, {"compound_id": 3444082, "pref_name": "(+/-)-5-N-HEPTYL 3-METHYL 2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "OISLHKIRQBAUBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O6/c1-5-6-7-8-9-13-31-23(27)20-16(3)24-15(2)19(22(26)30-4)21(20)17-11-10-12-18(14-17)25(28)29/h10-12,14,21,24H,5-9,13H2,1-4H3", "smiles": "CCCCCCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C"}, {"compound_id": 3227275, "pref_name": "SODIUM TETRAHYDROBORATE", "inchikey": "YOQDYZUWIQVZSF-UHFFFAOYSA-N", "inchi": "InChI=1S/BH4.Na/h1H4;/q-1;+1", "smiles": "[Na+].[H-][B+3]([H-])([H-])[H-]"}, {"compound_id": 3235895, "pref_name": "PYRIDINE, 2-CHLORO-5-NITRO-", "inchikey": "BAZVFQBTJPBRTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3ClN2O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H", "smiles": "[O-][N+](=O)c1cnc(Cl)cc1"}, {"compound_id": 3229715, "pref_name": "VETIVEROL", "inchikey": "XCEXBRKEGXBUJE-ATFAPYMMSA-N", "inchi": "InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12,14,16H,5-6,8-9H2,1-4H3/t12-,14+,15+/m1/s1", "smiles": "C[C@@H]1CC(O)C=C(C)[C@]21CCC(=C(C)C)C2"}, {"compound_id": 3456781, "pref_name": "2-METHOXY-5-(3-NITRO-PHENYL)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "IKTDACQZFRVAFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N2O4PS/c1-14-16(17)10-6-9(15-16)7-3-2-4-8(5-7)11(12)13/h2-5,9H,6H2,1H3,(H,10,17)", "smiles": "COP1(=S)NCC(O1)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3258310, "pref_name": "A-CYCLOPROPYLTHIOPHENE-2-METHANOL", "inchikey": "PEZSCBMHDXNXQL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10OS/c9-8(6-3-4-6)7-2-1-5-10-7/h1-2,5-6,8-9H,3-4H2", "smiles": "OC(C=1SC=CC1)C2CC2"}, {"compound_id": 3230539, "pref_name": "DEACETYL KETOCONAZOLE", "inchikey": "LOUXSEJZCPKWAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26Cl2N4O3/c25-18-1-6-22(23(26)13-18)24(16-29-10-7-28-17-29)32-15-21(33-24)14-31-20-4-2-19(3-5-20)30-11-8-27-9-12-30/h1-7,10,13,17,21,27H,8-9,11-12,14-16H2", "smiles": "Clc1ccc(c(Cl)c1)C1(Cn2ccnc2)OCC(COc2ccc(cc2)N2CCNCC2)O1"}, {"compound_id": 3443715, "pref_name": "2,4-DIMETHYL-8-(MORPHOLINOSULFONYL)-1H-CYCLOPENTA[C]QUINOLINE-1,3(2H)-DIONE", "inchikey": "URFFFRATTTUNRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O5S/c1-10-17(21)15-11(2)19-14-4-3-12(9-13(14)16(15)18(10)22)26(23,24)20-5-7-25-8-6-20/h3-4,9-10H,5-8H2,1-2H3", "smiles": "CC1C(=O)c2c(C)nc3ccc(cc3c2C1=O)S(=O)(=O)N4CCOCC4"}, {"compound_id": 3253978, "pref_name": "MALEIMIDE", "inchikey": "PEEHTFAAVSWFBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)", "smiles": "O=C1[N-]C(=O)C=C1.O=C1[N-]C(=O)C=C1"}, {"compound_id": 3242694, "pref_name": "SODIUM HYDROGEN 2-[1-(2-HYDROXY-5-SULPHONATOPHENYL)-3-PHENYL-5-FORMAZANO]BENZOATE", "inchikey": "KYUQWEINLPZOTJ-XLNRJJMWSA-N", "inchi": "InChI=1S/C20H16N4O6S/c25-18-11-10-14(31(28,29)30)12-17(18)22-24-19(13-6-2-1-3-7-13)23-21-16-9-5-4-8-15(16)20(26)27/h1-12,21H,(H,23,24)(H,26,27)(H,28,29,30)/b22-17-", "smiles": "[Na+].OC(=O)c1ccccc1NNC(=N/N=C2C=C(C=CC2=O)[S]([O-])(=O)=O)/c3ccccc3"}, {"compound_id": 3237173, "pref_name": "3-[[4-[(5,6-DICHLORO-2-BENZOTHIAZOLYL)AZO]-3-METHYLPHENYL]ETHYLAMINO]PROPIONONITRILE", "inchikey": "QPFHNWRKKQLCMG-UHFFFAOYSA-N", "inchi": "InChI=1/C19H17Cl2N5S/c1-3-26(8-4-7-22)13-5-6-16(12(2)9-13)24-25-19-23-17-10-14(20)15(21)11-18(17)27-19/h5-6,9-11H,3-4,8H2,1-2H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=NC=3C=C(Cl)C(Cl)=CC3S2)C(=C1)C)CC"}, {"compound_id": 3219713, "pref_name": "TRIDECYL OLEATE", "inchikey": "ORLIFRJRAMADMX-MSUUIHNZSA-N", "inchi": "InChI=1/C31H60O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31(32)33-30-28-26-24-22-20-14-12-10-8-6-4-2/h16-17H,3-15,18-30H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3225315, "pref_name": "N,N(OR N,N')-DIOCTYLPROPANE-1,3-DIAMINE", "inchikey": "ZINLVDIYZWIFLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H42N2/c1-3-5-7-9-11-13-17-21(19-15-16-20)18-14-12-10-8-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCN(CCCN)CCCCCCCC"}, {"compound_id": 3460270, "pref_name": "6-(3-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "JYCFLQWDTDVREM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N4O/c1-26-19-7-5-18(6-8-19)25-13-11-24(12-14-25)10-2-3-17-4-9-20-21(15-17)23-16-22-20/h4-9,15-16H,2-3,10-14H2,1H3,(H,22,23)", "smiles": "COc1ccc(cc1)N2CCN(CCCc3ccc4nc[nH]c4c3)CC2"}, {"compound_id": 3248652, "pref_name": "1-(10H-PHENOTHIAZIN-2-YL)BUTAN-1-ONE", "inchikey": "NUWCYIDJOKYQFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NOS/c1-2-5-14(18)11-8-9-16-13(10-11)17-12-6-3-4-7-15(12)19-16/h3-4,6-10,17H,2,5H2,1H3", "smiles": "CCCC(=O)c1ccc2Sc3c(Nc2c1)cccc3"}, {"compound_id": 3237503, "pref_name": "PROCARBAZINE HYDROBROMIDE", "inchikey": "QVJOHDIBFONSSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3O.BrH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H", "smiles": "Br.CNNCC1=CC=C(C=C1)C(=O)NC(C)C"}, {"compound_id": 3452219, "pref_name": "2-(AMINOMETHYLENEAMINO)-4-(4-CHLOROPHENYL)-9-METHYL-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "NXGWUVNDJVQCOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN4O/c1-12-2-3-14-6-9-16-18(13-4-7-15(22)8-5-13)17(10-23)21(25-11-24)27-20(16)19(14)26-12/h2-9,11,18H,1H3,(H2,24,25)", "smiles": "Cc1ccc2ccc3C(C(=C(Oc3c2n1)\\N=C\\N)C#N)c4ccc(Cl)cc4"}, {"compound_id": 3215168, "pref_name": "BUTURON", "inchikey": "BYYMILHAKOURNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)", "smiles": "CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3434208, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(ETHYLTHIO)-5-(2,2,2-TRICHLORO-1-PROPOXYETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "VMRJCHNAYPVAQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl5F3N4OS/c1-3-5-31-16(17(21,22)23)28-15-14(32-4-2)12(8-27)29-30(15)13-10(19)6-9(7-11(13)20)18(24,25)26/h6-7,16,28H,3-5H2,1-2H3", "smiles": "CCCOC(Nc1c(SCC)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)C(Cl)(Cl)Cl"}, {"compound_id": 3235684, "pref_name": "BUTANEPEROXOIC ACID, 2-ETHYL-, 1,1-DIMETHYLETHYL ESTER", "inchikey": "KXYJPVZMZBJJBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c1-6-8(7-2)9(11)12-13-10(3,4)5/h8H,6-7H2,1-5H3", "smiles": "CCC(CC)C(=O)OOC(C)(C)C"}, {"compound_id": 3431110, "pref_name": "3-ISOPROPOXY-9H-PYRIDO[3,4-B]INDOLE", "inchikey": "AKHQVIZELNFWSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O/c1-9(2)17-14-7-11-10-5-3-4-6-12(10)16-13(11)8-15-14/h3-9,16H,1-2H3", "smiles": "CC(C)Oc1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3445942, "pref_name": "6-CHLORO-2-(2,4-DICHLOROPHENYL)-8-IODO-7-METHYL-4H-CHROMEN-4-ONE", "inchikey": "GCAVCIHYSNVYJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl3IO2/c1-7-11(18)5-10-13(21)6-14(22-16(10)15(7)20)9-3-2-8(17)4-12(9)19/h2-6H,1H3", "smiles": "Cc1c(Cl)cc2C(=O)C=C(Oc2c1I)c3ccc(Cl)cc3Cl"}, {"compound_id": 3193386, "pref_name": "4-[[3-[[(1,1-DIMETHYLETHYL)AMINO]SULPHONYL]-4-HYDROXY-8-[(METHYLSULPHONYL)AMINO]-1-NAPHTHYL]AZO]BENZENESULPHONIC ACID", "inchikey": "XFRJLKYCTFMGRC-UHFFFAOYSA-N", "inchi": "InChI=1/C21H24N4O8S3/c1-21(2,3)25-35(29,30)18-12-17(23-22-13-8-10-14(11-9-13)36(31,32)33)19-15(20(18)26)6-5-7-16(19)24-34(4,27)28/h5-12,24-26H,1-4H3,(H,31,32,33)", "smiles": "O=S(=O)(O)C1=CC=C(N=NC2=CC(=C(O)C=3C=CC=C(NS(=O)(=O)C)C23)S(=O)(=O)NC(C)(C)C)C=C1"}, {"compound_id": 3456979, "pref_name": "1-(4-CHLORO-2-FLUORO-5-HYDROXYPHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "QQTMXIJXDAOMKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClF3N3O2/c1-4-15-17(10(19)16(4)9(13)14)7-3-8(18)5(11)2-6(7)12/h2-3,9,18H,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(O)c(Cl)cc2F"}, {"compound_id": 3447828, "pref_name": "(S)-3-HYDROXY-N-[2-METHYL-4-(3-PHENOXYPHENYL)-3-OXOPENTANOYL]-PYRROLIDINE", "inchikey": "OIMXBOSCSZXRHQ-HTWSVDAQSA-N", "inchi": "InChI=1S/C22H25NO4/c1-15(21(25)16(2)22(26)23-12-11-18(24)14-23)17-7-6-10-20(13-17)27-19-8-4-3-5-9-19/h3-10,13,15-16,18,24H,11-12,14H2,1-2H3/t15?,16?,18-/m0/s1", "smiles": "CC(C(=O)C(C)c1cccc(Oc2ccccc2)c1)C(=O)N3CC[C@H](O)C3"}, {"compound_id": 3199474, "pref_name": "N-(AMINOTHIOXOMETHYL)-2,2,2-TRIFLUOROACETAMIDE", "inchikey": "IUOYQVWAOBUMLY-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3F3N2OS/c4-3(5,6)1(9)8-2(7)10/h(H3,7,8,9,10)", "smiles": "O=C(NC(=S)N)C(F)(F)F"}, {"compound_id": 3435210, "pref_name": "(1-(3-CHLOROPYRIDIN-2-YL)-5-(2-METHYL-6-(METHYLCARBAMOYL)PHENYLCARBAMOYL)-1H-PYRAZOL-3-YL)METHYL ACETATE", "inchikey": "FAJMNTKDVPJKQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClN5O4/c1-12-6-4-7-15(20(29)23-3)18(12)25-21(30)17-10-14(11-31-13(2)28)26-27(17)19-16(22)8-5-9-24-19/h4-10H,11H2,1-3H3,(H,23,29)(H,25,30)", "smiles": "CNC(=O)c1cccc(C)c1NC(=O)c2cc(COC(=O)C)nn2c3ncccc3Cl"}, {"compound_id": 2125532, "pref_name": "TRIMETHADIONE", "inchikey": "IRYJRGCIQBGHIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3", "smiles": "CN1C(=O)OC(C)(C)C1=O"}, {"compound_id": 3446848, "pref_name": "2-BROMO-1-(6-FLUORONAPHTHALEN-2-YL)ETHANONE", "inchikey": "LJQDDHXBIOKJBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8BrFO/c13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10/h1-6H,7H2", "smiles": "Fc1ccc2cc(ccc2c1)C(=O)CBr"}, {"compound_id": 3198759, "pref_name": "1-NAPHTHALENECARBOXALDEHYDE, 2-HYDROXY-", "inchikey": "NTCCNERMXRIPTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H", "smiles": "Oc1ccc2ccccc2c1C=O"}, {"compound_id": 3224287, "pref_name": "4-(2-AMINOETHOXY)PHENOL", "inchikey": "QSDOKFGRSJQNMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4,10H,5-6,9H2", "smiles": "NCCOc1ccc(O)cc1"}, {"compound_id": 3250244, "pref_name": "POSKINE", "inchikey": "IDTQMAFSZYEUKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO5/c1-3-17(22)24-11-14(12-7-5-4-6-8-12)20(23)25-13-9-15-18-19(26-18)16(10-13)21(15)2/h4-8,13-16,18-19H,3,9-11H2,1-2H3", "smiles": "CCC(=O)OCC(C(=O)OC1CC2C3OC3C(C1)N2C)c4ccccc4"}, {"compound_id": 3209485, "pref_name": "ETHANOL, 2,2'-[[4-[(2,6-DIBROMO-4-NITROPHENYL)AZO]PHENYL]IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "AKGBLCAZNYPAGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Br2N4O6/c1-13(27)31-9-7-25(8-10-32-14(2)28)16-5-3-15(4-6-16)23-24-20-18(21)11-17(26(29)30)12-19(20)22/h3-6,11-12H,7-10H2,1-2H3/b24-23+", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1ccc(cc1)N=Nc1c(Br)cc(cc1Br)[N+](=O)[O-]"}, {"compound_id": 3202259, "pref_name": "2-PHENYLBUTANE-1-OL", "inchikey": "DNHNBMQCHKKDNI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3", "smiles": "OCC(C=1C=CC=CC1)CC"}, {"compound_id": 3244479, "pref_name": "2'-HYDROXY-4',6'-DIMETHYLACETOPHENONE", "inchikey": "AAPOVDIBCPRZPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-6-4-7(2)10(8(3)11)9(12)5-6/h4-5,12H,1-3H3", "smiles": "CC(=O)c1c(C)cc(C)cc1O"}, {"compound_id": 2124671, "pref_name": "MICONAZOLE NITRATE", "inchikey": "MCCACAIVAXEFAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)", "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O"}, {"compound_id": 3440499, "pref_name": "HARZIANOPYRIDONE", "inchikey": "FPYAYFJAGDIMEX-AATRIKPKSA-N", "inchi": "InChI=1S/C14H19NO5/c1-5-6-7-8(2)10(16)9-11(17)12(19-3)14(20-4)15-13(9)18/h5-6,8H,7H2,1-4H3,(H2,15,17,18)/b6-5+", "smiles": "COC1=C(OC)C(=C(C(=O)C(C)C\\C=C\\C)C(=O)N1)O"}, {"compound_id": 3436361, "pref_name": "4-(1,3-DIMETHYL-2,4,6-PYRIMIDINETRIONE-5-YL)-6-(4-OXO-4H-1-BENZOPYRAN-3-YL)-5H,6H-DIHYDROPYRIMIDINE-2-ONE", "inchikey": "ADQIHBILTNTPDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O6/c1-22-16(25)14(17(26)23(2)19(22)28)12-7-11(20-18(27)21-12)10-8-29-13-6-4-3-5-9(13)15(10)24/h3-6,8,11,14H,7H2,1-2H3,(H,20,27)", "smiles": "CN1C(=O)C(C(=O)N(C)C1=O)C2=NC(=O)NC(C2)C3=COc4ccccc4C3=O"}, {"compound_id": 3237796, "pref_name": "ACETIC ACID--1,4-DITHIANE-2,5-DIOL (2/1)", "inchikey": "YUIOPHXTILULQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2", "smiles": "OC1CSC(O)CS1"}, {"compound_id": 2319948, "pref_name": "MAGNESIUM CARBONATE", "inchikey": "ZLNQQNXFFQJAID-UHFFFAOYSA-L", "inchi": "InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2", "smiles": "O=C([O-])[O-].[Mg+2]"}, {"compound_id": 3238598, "pref_name": "BRINDOXIME", "inchikey": "KIGNRDGJGXIHCH-JJIBRWJFSA-N", "inchi": "InChI=1S/C18H19Br2N5O2/c1-10(18(26)22-4-5-25(2)3)27-24-17-15-12(6-11(19)7-14(15)20)13-8-21-9-23-16(13)17/h6-10H,4-5H2,1-3H3,(H,22,26)/b24-17+", "smiles": "CC(ON=C/1c2ncncc2c3cc(Br)cc(Br)c13)C(=O)NCCN(C)C"}, {"compound_id": 3256811, "pref_name": "(3-CHLOROPHENYL)METHYL 4-HYDROXYBENZOATE", "inchikey": "XHTLNOREYRWMPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO3/c15-12-3-1-2-10(8-12)9-18-14(17)11-4-6-13(16)7-5-11/h1-8,16H,9H2", "smiles": "Oc1ccc(cc1)C(=O)OCc1cc(Cl)ccc1"}, {"compound_id": 3197069, "pref_name": "NIRIDAZOLE", "inchikey": "RDXLYGJSWZYTFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)", "smiles": "[O-][N+](=O)c1cnc(s1)N1CCNC1=O"}, {"compound_id": 2122998, "pref_name": "AMLODIPINE MALEATE", "inchikey": "TZNOWAJJWCGILX-BTJKTKAUSA-N", "inchi": "InChI=1S/C20H25ClN2O5.C4H4O4/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-3(6)1-2-4(7)8/h5-8,17,23H,4,9-11,22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3220547, "pref_name": "LOXTIDINE", "inchikey": "VTLNPNNUIJHJQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)", "smiles": "Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1"}, {"compound_id": 2323947, "pref_name": "ENOBOSARM", "inchikey": "JNGVJMBLXIUVRD-SFHVURJKSA-N", "inchi": "InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1", "smiles": "C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1"}, {"compound_id": 2320365, "pref_name": "SODIUM PHOSPHATE, MONOBASIC", "inchikey": "AJPJDKMHJJGVTQ-UHFFFAOYSA-M", "inchi": "InChI=1S/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1", "smiles": "O=P([O-])(O)O.[Na+]"}, {"compound_id": 3199642, "pref_name": "ZUCLOPENTHIXOL ACETATE", "inchikey": "OXAUOBQMCDIVPQ-IOXNKQMXSA-N", "inchi": "InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3/b20-6-", "smiles": "CC(=O)OCCN1CCN(CC/C=C2/c3c(Sc4c2cc(Cl)cc4)cccc3)CC1"}, {"compound_id": 2319232, "pref_name": "PEN-866", "inchikey": "QTPZAEAYDWMVJO-GGCSAXROSA-N", "inchi": "InChI=1S/C49H49N7O9/c1-5-31-33-20-30(8-9-38(33)50-43-35(31)24-55-40(43)22-37-36(45(55)59)25-64-46(60)49(37,63)6-2)65-48(62)54-16-12-27(13-17-54)11-15-53-18-14-28-19-29(7-10-39(28)53)56-44(51-52-47(56)61)34-21-32(26(3)4)41(57)23-42(34)58/h7-10,14,18-23,26-27,57-58,63H,5-6,11-13,15-17,24-25H2,1-4H3,(H,52,61)/t49-/m0/s1", "smiles": "CCc1c2c(nc3ccc(OC(=O)N4CCC(CCn5ccc6cc(-n7c(-c8cc(C(C)C)c(O)cc8O)n[nH]c7=O)ccc65)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC"}, {"compound_id": 3233321, "pref_name": "7-METHYLOCT-3-EN-2-ONE", "inchikey": "QFSMRIFNMXHJQK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-8(2)6-4-5-7-9(3)10/h5,7-8H,4,6H2,1-3H3", "smiles": "O=C(C=CCCC(C)C)C"}, {"compound_id": 3226145, "pref_name": "4,5-DIPHENYL-2H-IMIDAZOL-2-ONE", "inchikey": "OTLLZASEKLGFMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H", "smiles": "O=C1N=C(C(=N1)c1ccccc1)c1ccccc1"}, {"compound_id": 3212548, "pref_name": "4,10-DIOXA-1,7-DIAZACYCLODODECANE", "inchikey": "PWJHXHMUGFXPSN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18N2O2/c1-5-11-7-3-10-4-8-12-6-2-9-1/h9-10H,1-8H2", "smiles": "O1CCNCCOCCNCC1"}, {"compound_id": 3243167, "pref_name": "PLATINATE(2-), HEXACHLORO-, (OC-6-11)-, DIHYDROGEN, REACTIONPRODUCTS WITH 2,4,6,8-TETRAETHENYL-2,4,6,8-TETRAMETHYLCYCLOTETRASILOXANE .", "inchikey": 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"pref_name": "(E)-5-(1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(3-NITROPHENYL)ALLYLIDENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "KKJMILFSDQCNJG-CMDGGOBGSA-N", "inchi": "InChI=1S/C20H13N5O5/c26-18-16(19(27)24-20(28)23-18)13(17-21-14-6-1-2-7-15(14)22-17)9-8-11-4-3-5-12(10-11)25(29)30/h1-10H,(H,21,22)(H2,23,24,26,27,28)/b9-8+", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\C(=C2C(=O)NC(=O)NC2=O)c3nc4ccccc4[nH]3)c1"}, {"compound_id": 3443512, "pref_name": "8-BROMO-4-METHYL-2-O-TOLYL-1H-CYCLOPENTA[C]QUINOLINE-1,3(2H)-DIONE", "inchikey": "WWUFWCFGRSHVMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14BrNO2/c1-10-5-3-4-6-13(10)18-19(23)16-11(2)22-15-8-7-12(21)9-14(15)17(16)20(18)24/h3-9,18H,1-2H3", "smiles": "Cc1ccccc1C2C(=O)c3c(C)nc4ccc(Br)cc4c3C2=O"}, {"compound_id": 3218747, "pref_name": "ZINCATE(2-), [[N,N'-1,2-ETHANEDIYLBIS[N-(CARBOXYMETHYL)GLYCINATO]](4-)-N,N',O,O',ON,ON']-, DIPOTASSIUM SALT", "inchikey": "HALPFWFCTAYLEL-UHFFFAOYSA-J", "inchi": "InChI=1S/C10H16N2O8.2K.Zn/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;2*+1;+2/p-4", "smiles": "[K+].[K+].[Zn++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O"}, {"compound_id": 3455288, "pref_name": "6-METHYL-3-(P-TOLYLOXY)-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "ZGNWCHPLGNVSKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F3N2O/c1-12-6-8-16(9-7-12)25-18-17(10-13(2)23-24-18)14-4-3-5-15(11-14)19(20,21)22/h3-11H,1-2H3", "smiles": "Cc1ccc(Oc2nnc(C)cc2c3cccc(c3)C(F)(F)F)cc1"}, {"compound_id": 3456662, "pref_name": "3-(3,5-DIMETHYLPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "TXPFCNFGUFSRQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3OS/c1-7-3-8(2)5-9(4-7)16-6-10(15)11(12,13)14/h3-5H,6H2,1-2H3", "smiles": "Cc1cc(C)cc(SCC(=O)C(F)(F)F)c1"}, {"compound_id": 3437530, "pref_name": "2-[2-(3-CHLOROPROPOXY)BENZYLIDENE]-INDAN-1-ONE", "inchikey": "SABJTLNAOJWPCF-DTQAZKPQSA-N", "inchi": "InChI=1S/C19H17ClO2/c20-10-5-11-22-18-9-4-2-7-15(18)13-16-12-14-6-1-3-8-17(14)19(16)21/h1-4,6-9,13H,5,10-12H2/b16-13+", "smiles": "ClCCCOc1ccccc1\\C=C\\2/Cc3ccccc3C2=O"}, {"compound_id": 3222766, "pref_name": "HEXADECANAMIDE, N-[3-(DIMETHYLOXIDOAMINO)PROPYL]-", "inchikey": "PBWFDNJGWNCAPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)22-19-17-20-23(2,3)25/h4-20H2,1-3H3,(H,22,24)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]"}, {"compound_id": 3195961, "pref_name": "DIHYDROMYRCENE", "inchikey": "FUDNBFMOXDUIIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3", "smiles": "CC(CCC=C(C)C)C=C"}, {"compound_id": 3426728, "pref_name": "OCTYL_GALLATE", "inchikey": "NRPKURNSADTHLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3", "smiles": "CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 2318922, "pref_name": "MIZOLASTINE", "inchikey": "PVLJETXTTWAYEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)", "smiles": "CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1"}, {"compound_id": 3210771, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2-BROMO-4-[[4-[(1-METHYLETHYL)AMINO]-6-PHENYL-1,3,5-TRIAZIN-2-YL]AMINO]-", "inchikey": "NYLRCVQCELLYNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21BrN6O2/c1-13(2)29-25-31-24(14-8-4-3-5-9-14)32-26(33-25)30-18-12-17(27)21(28)20-19(18)22(34)15-10-6-7-11-16(15)23(20)35/h3-13H,28H2,1-2H3,(H2,29,30,31,32,33)", "smiles": "CC(C)Nc1nc(nc(Nc2cc(Br)c(N)c3c2C(=O)c2c(cccc2)C3=O)n1)c1ccccc1"}, {"compound_id": 3214534, "pref_name": "TRIHYDROXYCOPROSTANE", "inchikey": "RIVQQZVHIVNQFH-XJZYBRFWSA-N", "inchi": "InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O"}, {"compound_id": 3261076, "pref_name": "2,6-DIMETHYLHEPTAN-4-YL ACETATE", "inchikey": "XLJDNKNPKUBQMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-8(2)6-11(7-9(3)4)13-10(5)12/h8-9,11H,6-7H2,1-5H3", "smiles": "CC(C)CC(CC(C)C)OC(=O)C"}, {"compound_id": 3245134, "pref_name": "ASTRAGALIN", "inchikey": "JPUKWEQWGBDDQB-QSOFNFLRSA-N", "inchi": "InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1", "smiles": "C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O"}, {"compound_id": 3218946, "pref_name": "ISOPROPYL 1H-INDOLE-3-PROPIONATE", "inchikey": "ALEBZUNFHDQURI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17NO2/c1-10(2)17-14(16)8-7-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10,15H,7-8H2,1-2H3", "smiles": "CC(C)OC(=O)CCc1c[nH]c2ccccc12"}, {"compound_id": 3452538, "pref_name": "1,3-BIS-(8-QUINOLYLOXYMETHYL)BENZENE", "inchikey": "GGHFFMBDHINWNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N2O2/c1-6-19(17-29-23-12-2-8-21-10-4-14-27-25(21)23)16-20(7-1)18-30-24-13-3-9-22-11-5-15-28-26(22)24/h1-16H,17-18H2", "smiles": "C(Oc1cccc2cccnc12)c3cccc(COc4cccc5cccnc45)c3"}, {"compound_id": 3197783, "pref_name": "1,2-DICHLORO-1,1,2-TRIFLUORO-2-(TRIFLUOROMETHOXY)ETHANE", "inchikey": "PIHHZNWHYDIJIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl2F6O/c4-1(6,7)2(5,8)12-3(9,10)11", "smiles": "FC(F)(F)OC(F)(Cl)C(F)(F)Cl"}, {"compound_id": 3192986, "pref_name": "TRIBUTYL(TRICHLOROACETOXY)STANNANE", "inchikey": "PNNIWFKUEAZSPW-UHFFFAOYSA-M", "inchi": 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"InChI=1/C17H30N.ClH/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;/h11,13-14,16-17H,2-10,12,15H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCC[n+]1ccccc1"}, {"compound_id": 3218122, "pref_name": "FLURITHROMYCIN", "inchikey": "XOEUHCONYHZURQ-HNUBZJOYSA-N", "inchi": "InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,33+,34+,35-,36-,37-/m1/s1", "smiles": "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)(C)F)C)O)(C)O"}, {"compound_id": 3240920, "pref_name": "2-ACETAMIDO-4-((4-AMINOBENZOYL)AMINO)BENZENESULPHONAMIDE", "inchikey": "BUNLZXBXEKQPSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N4O4S/c1-9(20)18-13-8-12(6-7-14(13)24(17,22)23)19-15(21)10-2-4-11(16)5-3-10/h2-8H,16H2,1H3,(H,18,20)(H,19,21)(H2,17,22,23)", "smiles": "CC(=O)Nc1c(ccc(NC(=O)c2ccc(N)cc2)c1)S(=O)(=O)N"}, {"compound_id": 3198607, "pref_name": "5-(O-ISOCYANATOBENZYL)-6-METHYL-M-PHENYLENE DIISOCYANATE", "inchikey": "NUPFKDQTOQCZOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N3O3/c1-12-14(6-13-4-2-3-5-16(13)19-10-22)7-15(18-9-21)8-17(12)20-11-23/h2-5,7-8H,6H2,1H3", "smiles": "Cc1c(Cc2c(cccc2)N=C=O)cc(cc1N=C=O)N=C=O"}, {"compound_id": 3448793, "pref_name": "1-BENZYL-3-((2-(ETHOXYMETHYL)-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "UJEVBCUKZVHOMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO5/c1-2-28-15-19-16-29-22-13-18(10-11-21(22)30-19)23(26)20-9-6-12-25(24(20)27)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19-20,23,26H,2,6,9,12,14-16H2,1H3", "smiles": "CCOCC1COc2cc(ccc2O1)C(O)C3CCCN(Cc4ccccc4)C3=O"}, {"compound_id": 3217026, "pref_name": "PERFLUOROTETRALIN", "inchikey": "FJMMRMQACFEXIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10F12/c11-3-1-2(4(12)6(14)5(3)13)8(17,18)10(21,22)9(19,20)7(1,15)16", "smiles": "FC1=C(F)C2=C(C(F)=C1F)C(F)(F)C(F)(F)C(F)(F)C2(F)F"}, {"compound_id": 3439401, "pref_name": "5,7,9-TRIMETHYL-3-PHENYL-5H-[1,2,4]TRIAZOLO[3,4-E]PURINE-6,8(7H,9H)-DIONE", "inchikey": "KZIDYVLOALMXOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N6O2/c1-18-10-12(19(2)15(23)20(3)13(10)22)21-11(16-17-14(18)21)9-7-5-4-6-8-9/h4-8H,1-3H3", "smiles": "CN1C(=O)N(C)c2c(C1=O)n(C)c3nnc(c4ccccc4)n23"}, {"compound_id": 3260971, "pref_name": "((1-OXOALLYL)AMINO)DODECANESULPHONIC ACID", "inchikey": "RNMMELLEIGPDFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H29NO4S/c1-2-15(17)16-13-11-9-7-5-3-4-6-8-10-12-14-21(18,19)20/h2H,1,3-14H2,(H,16,17)(H,18,19,20)", "smiles": "OS(=O)(=O)CCCCCCCCCCCCNC(=O)C=C"}, {"compound_id": 3216491, "pref_name": "2-METHYL-1-(2-PYRIDYL)PROPAN-1-ONE", "inchikey": "OPPJOYDMQXHCFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c1-7(2)9(11)8-5-3-4-6-10-8/h3-7H,1-2H3", "smiles": "CC(C)C(=O)c1ncccc1"}, {"compound_id": 3193677, "pref_name": "5-[5-(CHLOROACETYL)-2-ETHOXYPHENYL]-1-METHYL-3-PROPYL-1,4-DIHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE", "inchikey": "UOJGGFDIPKRVTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4O3/c1-4-6-13-16-17(24(3)23-13)19(26)22-18(21-16)12-9-11(14(25)10-20)7-8-15(12)27-5-2/h7-9H,4-6,10H2,1-3H3,(H,21,22,26)", "smiles": "CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CCl)C"}, {"compound_id": 3256356, "pref_name": "1,2,3,6,7,9-HEXACHLORODIBENZOFURAN", "inchikey": "JZVOLXQREJNTTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-3-1-4(14)10(17)12-7(3)8-6(19-12)2-5(15)9(16)11(8)18/h1-2H", "smiles": "ClC1=C2C(OC3=CC(Cl)=C(Cl)C(Cl)=C23)=C(Cl)C(Cl)=C1"}, {"compound_id": 3453055, "pref_name": "2-(1-(4-(2-METHYL-4-(3-METHYLBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "TYJYPZMSUDPOPW-KTYVIOSCSA-N", "inchi": "InChI=1S/C21H21N5OS/c1-13-5-4-6-16(11-13)12-19-20(27)26(15(3)23-19)18-9-7-17(8-10-18)14(2)24-25-21(22)28/h4-12H,1-3H3,(H3,22,25,28)/b19-12+,24-14+", "smiles": "C\\C(=N/NC(=S)N)\\c1ccc(cc1)N2C(=N\\C(=C\\c3cccc(C)c3)\\C2=O)C"}, {"compound_id": 3197235, "pref_name": "METHYL 2-(3-METHYLBENZOTHIAZOLIN-2-YLIDENE)DITHIOACETATE", "inchikey": "NUJLHAURLLYKRL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NS3/c1-12-8-5-3-4-6-9(8)15-10(12)7-11(13)14-2/h3-7H,1-2H3", "smiles": "S=C(SC)C=C1SC=2C=CC=CC2N1C"}, {"compound_id": 3248590, "pref_name": "1,3,5-TRIAZINE, HEXAHYDRO-1,3,5-TRIPHENYL-", "inchikey": "VASMRQAVWVVDPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-15H,16-18H2", "smiles": "C1N(CN(CN1c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3229290, "pref_name": "ABUNIDAZOLE", "inchikey": "DBOZSKOENGSGEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3", "smiles": "Cn1c(ncc1[N+]([O-])=O)C(O)c2cc(ccc2O)C(C)(C)C"}, {"compound_id": 3216832, "pref_name": "1,2-BIS(CHLOROMETHYL)BENZENE", "inchikey": "FMGGHNGKHRCJLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2", "smiles": "ClCc1c(CCl)cccc1"}, {"compound_id": 3229149, "pref_name": "CYCLOHEXANE-1,4-DIYLBIS(METHYLENE) DIISOBUTYRATE", "inchikey": "XKYOVTCKPSRDLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O4/c1-11(2)15(17)19-9-13-5-7-14(8-6-13)10-20-16(18)12(3)4/h11-14H,5-10H2,1-4H3/t13-,14+", "smiles": "CC(C)C(=O)OCC1CCC(COC(=O)C(C)C)CC1"}, {"compound_id": 3452827, "pref_name": "(2S)-2-({[4-HYDROXY-7-(TRIFLUOROMETHYL)-3-QUINOLYL]CARBONYL}AMINO)PROPANOIC ACID", "inchikey": "WVFGUOMJWGSMCY-LURJTMIESA-N", "inchi": "InChI=1S/C14H11F3N2O4/c1-6(13(22)23)19-12(21)9-5-18-10-4-7(14(15,16)17)2-3-8(10)11(9)20/h2-6H,1H3,(H,18,20)(H,19,21)(H,22,23)/t6-/m0/s1", "smiles": "C[C@H](NC(=O)c1cnc2cc(ccc2c1O)C(F)(F)F)C(=O)O"}, {"compound_id": 3445917, "pref_name": "(4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)(PYRIDIN-3-YL)METHANONE HYDROCHLORIDE", "inchikey": "KFPOHXZGYHHXMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3O.ClH/c17-14-5-1-2-6-15(14)19-8-10-20(11-9-19)16(21)13-4-3-7-18-12-13;/h1-7,12H,8-11H2;1H", "smiles": "Cl.Clc1ccccc1N2CCN(CC2)C(=O)c3cccnc3"}, {"compound_id": 3213806, "pref_name": "2-(2-AMINOETHYL)PHENOL", "inchikey": "FMEVAQARAVDUNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2", "smiles": "NCCc1c(O)cccc1"}, {"compound_id": 3458189, "pref_name": "2,4,5-TRIHIDROXYBENZALDEHYDE-4-PHENYLSEMICARBAZONE", "inchikey": "GEPYOENULKQYHI-OVCLIPMQSA-N", "inchi": "InChI=1S/C14H13N3O4/c18-11-7-13(20)12(19)6-9(11)8-15-17-14(21)16-10-4-2-1-3-5-10/h1-8,18-20H,(H2,16,17,21)/b15-8+", "smiles": "Oc1cc(O)c(\\C=N\\NC(=O)Nc2ccccc2)cc1O"}, {"compound_id": 3194584, "pref_name": "SODIUM 2,3,5,6-TETRACHLOROPYRIDIN-4-OLATE", "inchikey": "HBGFIKZGJDWPRO-UHFFFAOYSA-M", "inchi": "InChI=1/C5HCl4NO.Na/c6-1-3(11)2(7)5(9)10-4(1)8;/h(H,10,11);/q;+1/p-1", "smiles": "[Na+].[O-]C=1C(Cl)=C(Cl)N=C(Cl)C1Cl"}, {"compound_id": 3256020, "pref_name": "1,5-DIMETHYL-9-OXABICYCLO[6.1.0]NON-4-ENE", "inchikey": "BZIFVLXIZIMQRT-YWEYNIOJSA-N", "inchi": "InChI=1/C10H16O/c1-8-4-3-7-10(2)9(11-10)6-5-8/h4,9H,3,5-7H2,1-2H3", "smiles": "O1C2CCC(=CCCC12C)C"}, {"compound_id": 3225408, "pref_name": "TOLIODIUM CHLORIDE", "inchikey": "HKWWDSQUZURFQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14I/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-10H,1-2H3/q+1", "smiles": "[Cl-].Cc1ccc([I+]c2ccc(C)cc2)cc1"}, {"compound_id": 3434931, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "PRZUQUUMRFEENI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20F3IN2O2S/c1-19(2,11-29-3)26-18(28)16-14(8-5-9-15(16)24)17(27)25-13-7-4-6-12(10-13)20(21,22)23/h4-10H,11H2,1-3H3,(H,25,27)(H,26,28)", "smiles": 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"PCEIRTKGPDXWOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO2/c1-3-16(4-2)15(17)18-14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)Oc1cccc2ccccc12"}, {"compound_id": 3234779, "pref_name": "TRISODIUM [CARBOXY(OXIDO)METHYL]PHOSPHONATE", "inchikey": "KNCVOMWOTCANCH-UHFFFAOYSA-K", "smiles": "[Na+].[Na+].[Na+].OC(C([O-])=O)P([O-])([O-])=O"}, {"compound_id": 3212226, "pref_name": "SODIUM METHACRYLATE", "inchikey": "SONHXMAHPHADTF-UHFFFAOYSA-M", "inchi": "InChI=1/C4H6O2.Na/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);/q;+1/p-1", "smiles": "[Na+].CC(=C)C(=O)[O-]"}, {"compound_id": 3250863, "pref_name": "4-METHYL-1-PHENYLPENTAN-3-OL", "inchikey": "XMYCBALIUJOUKD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3", "smiles": "OC(CCC=1C=CC=CC1)C(C)C"}, {"compound_id": 3222827, "pref_name": "HEXANETHIOIC ACID, S-METHYL ESTER", "inchikey": "AKGAHYLJHAOPKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3", "smiles": "CCCCCC(=O)SC"}, {"compound_id": 3456016, "pref_name": "3-NITROPHENYL DIMETHYLCARBAMATE", "inchikey": "ABXVZVIOAYTALB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O4/c1-10(2)9(12)15-8-5-3-4-7(6-8)11(13)14/h3-6H,1-2H3", "smiles": "CN(C)C(=O)Oc1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3226261, "pref_name": "BUTYLOCTYLMAGNESIUM", "inchikey": "RGPSRYWDFHAWOT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17.C4H9.Mg/c1-3-5-7-8-6-4-2;1-3-4-2;/h1,3-8H2,2H3;1,3-4H2,2H3;/rC12H26Mg/c1-3-5-7-8-9-10-12-13-11-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCCC[Mg]CCCC"}, {"compound_id": 3449774, "pref_name": "N-(2-(4-PHENOXYPHENOXY)ETHYL)PROPAN-1-AMINE", "inchikey": "OHIGXARRRILQLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO2/c1-2-12-18-13-14-19-15-8-10-17(11-9-15)20-16-6-4-3-5-7-16/h3-11,18H,2,12-14H2,1H3", "smiles": "CCCNCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3216829, "pref_name": "N-HEXADECENYLSUCCINIC ANHYDRIDE", "inchikey": "RSPWVGZWUBNLQU-FOCLMDBBSA-N", "inchi": "InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(21)23-20(18)22/h15-16,18H,2-14,17H2,1H3/b16-15+/t18-/m1/s1", "smiles": "CCCCCCCCCCCCCC/C=C/C1CC(=O)OC1=O"}, {"compound_id": 3441146, "pref_name": "PACHYELASIDE B", "inchikey": "XJPIPOSYWXKDBB-LCDRBKHTSA-N", "inchi": "InChI=1S/C54H88O23/c1-49(2)14-16-54(48(68)69)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-46-42(37(64)33(60)26(20-56)72-46)77-45-40(67)41(35(62)28(22-58)71-45)75-47-43(38(65)34(61)27(21-57)73-47)76-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-67H,9-22H2,1-7H3,(H,68,69)/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41-,42+,43+,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]7O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3230552, "pref_name": "(Z)-3,7-DIMETHYLOCTA-2,6-DIENENITRILE", "inchikey": "HLCSDJLATUNSSI-YFHOEESVSA-N", "inchi": "InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3", "smiles": "CC(=CCCC(=C/C#N)C)C"}, {"compound_id": 3197992, "pref_name": "3-(QUINOLIN-2-YL)PROPAN-1-OL", "inchikey": "SZMLTFOLQWEQFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO/c14-9-3-5-11-8-7-10-4-1-2-6-12(10)13-11/h1-2,4,6-8,14H,3,5,9H2", "smiles": "c1ccc2c(c1)ccc(CCCO)n2"}, {"compound_id": 2321305, "pref_name": "DEHYDROCHOLIC ACID", "inchikey": "OHXPGWPVLFPUSM-KLRNGDHRSA-N", "inchi": "InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C"}, {"compound_id": 3438362, "pref_name": "(E)2-AMINO-4-(4-CHLOROPHENYL)-9-(4-FLUOROSTYRYL)-4HPYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "QIQVCSIVHJJFCO-KGVSQERTSA-N", "inchi": "InChI=1S/C27H17ClFN3O/c28-19-8-4-17(5-9-19)24-22-14-7-18-6-13-21(12-3-16-1-10-20(29)11-2-16)32-25(18)26(22)33-27(31)23(24)15-30/h1-14,24H,31H2/b12-3+", "smiles": "NC1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4ccc(\\C=C\\c5ccc(F)cc5)nc4c3O1"}, {"compound_id": 3250983, "pref_name": "ETHYL N5-(AMINOCARBONYL)L-ORNITHINE MONOHYDROCHLORIDE", "inchikey": "YGVWAVDBHSVUFL-RGMNGODLSA-N", "inchi": "InChI=1S/C8H17N3O3/c1-2-14-7(12)6(9)4-3-5-11-8(10)13/h6H,2-5,9H2,1H3,(H3,10,11,13)/t6-/m1/s1", "smiles": "Cl.CCOC(=O)[C@H](N)CCCNC(=O)N"}, {"compound_id": 3210734, "pref_name": "[R-(R*,R*)]-2-[2-[(DICHLOROACETYL)AMINO]-3-HYDROXY-3-(4-NITROPHENYL)PROPOXY]-2-OXOETHYL STEARATE", "inchikey": "QEFDFGVDVZTFAK-UHFFFAOYSA-N", "inchi": "InChI=1/C31H48Cl2N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(36)43-23-28(37)42-22-26(34-31(39)30(32)33)29(38)24-18-20-25(21-19-24)35(40)41/h18-21,26,29-30,38H,2-17,22-23H2,1H3,(H,34,39)", "smiles": "O=C(OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)N(=O)=O)COC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3453093, "pref_name": "4-(3-BROMOPHENYL)-2-(2-(P-TOLYLOXYMETHYL)PHENYL)THIAZOLE", "inchikey": "PMCMYSKEHQLCKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18BrNOS/c1-16-9-11-20(12-10-16)26-14-18-5-2-3-8-21(18)23-25-22(15-27-23)17-6-4-7-19(24)13-17/h2-13,15H,14H2,1H3", "smiles": "Cc1ccc(OCc2ccccc2c3nc(cs3)c4cccc(Br)c4)cc1"}, {"compound_id": 2318914, "pref_name": "LOTAMILAST", "inchikey": "BBTFKAOFCSOZMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30)", "smiles": "CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1"}, {"compound_id": 3444274, "pref_name": "5-(4-METHOXYBENZAMIDO)-1-(2,4-DINITROPHENYL)-1H-4-PYRAZOLECARBONITRILE", "inchikey": "NPRAFXJKOCROQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N6O6/c1-30-14-5-2-11(3-6-14)18(25)21-17-12(9-19)10-20-22(17)15-7-4-13(23(26)27)8-16(15)24(28)29/h2-8,10H,1H3,(H,21,25)", "smiles": "COc1ccc(cc1)C(=O)Nc2c(cnn2c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C#N"}, {"compound_id": 2319594, "pref_name": "RIVOCERANIB MESYLATE", "inchikey": "FYJROXRIVQPKRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N5O.CH4O3S/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18;1-5(2,3)4/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30);1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1"}, {"compound_id": 3237996, "pref_name": "ETHANOL, 2-MERCAPTO-, O,O,O-TRIESTER WITH BORIC ACID (H3BO3)", "inchikey": "WWOWUKPIQFKJRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15BO3S3/c11-4-1-8-7(9-2-5-12)10-3-6-13/h11-13H,1-6H2", "smiles": "SCCOB(OCCS)OCCS"}, {"compound_id": 3209331, "pref_name": "LAURYL ETHYLHEXANO- ATE", "inchikey": "YLKDIPABJFXZRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-4-7-9-10-11-12-13-14-15-16-18-22-20(21)19(6-3)17-8-5-2/h19H,4-18H2,1-3H3", "smiles": "CCCCCCCCCCCCOC(=O)C(CC)CCCC"}, {"compound_id": 3458466, "pref_name": "(2S)-1-[2-(11-{2-[(2S)-2-CARBOXYPYRROLIDIN-1-YL]-2-OXOETHYL}-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL)ACETYL]PYRROLIDINE-2-CARBOXYLIC ACID", "inchikey": "VCNVVYOSVRDBLH-GDMODBLDSA-N", "inchi": "InChI=1S/C25H32N2O8/c28-14(26-5-1-3-12(26)22(30)31)8-24(34)18-10-7-11-17-16(10)20(24)21(17)25(35,19(11)18)9-15(29)27-6-2-4-13(27)23(32)33/h10-13,16-21,34-35H,1-9H2,(H,30,31)(H,32,33)/t10?,11?,12-,13-,16?,17?,18?,19?,20?,21?,24?,25?/m0/s1", "smiles": "OC(=O)[C@@H]1CCCN1C(=O)CC2(O)C3C4CC5C6C4C2C6C(O)(CC(=O)N7CCC[C@H]7C(=O)O)C35"}, {"compound_id": 3196766, "pref_name": "2-BUTYL-5-METHYLCYCLOPENT-2-EN-1-ONE", "inchikey": "PUNCRTDTFWXUBN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-3-4-5-9-7-6-8(2)10(9)11/h7-8H,3-6H2,1-2H3", "smiles": "O=C1C(=CCC1C)CCCC"}, {"compound_id": 3429881, "pref_name": "3-(3,4-DIMETHOXYPHENYL)-1-(3-NITROPHENYL)PROP-2-EN-1-ONE ", "inchikey": "FDKQLSPNBYBNKV-SOFGYWHQSA-N", "inchi": "InChI=1S/C17H15NO5/c1-22-16-9-7-12(10-17(16)23-2)6-8-15(19)13-4-3-5-14(11-13)18(20)21/h3-11H,1-2H3/b8-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccc(c2)[N+](=O)[O-])cc1OC"}, {"compound_id": 3206174, "pref_name": "HEXYL NONYL PHTHALTE", "inchikey": "JOKDLBAVBHGFGT-UHFFFAOYSA-N", "smiles": "O=C(OCCCCCCCCC)C1=CC=CC=C1C(OCCCCCC)=O"}, {"compound_id": 3193262, "pref_name": "AMINOFLAVONE M-V O-SULFATE", "inchikey": "GECZFGWGPXYRIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N2O7S/c1-6-13(18)15(21-28-29(24,25)26)12-10(22)5-11(27-16(12)14(6)19)7-2-3-9(20-23)8(17)4-7/h2-5,20-21,23H,1H3,(H,24,25,26)", "smiles": "Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)NO)oc2c1F)NOS(=O)(=O)O)F"}, {"compound_id": 3449192, "pref_name": "PROPYL 4-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)PHENOXY ACETATE", "inchikey": "BBUCYJANMIPHMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O6/c1-4-9-23-16(20)11-24-12-5-7-13(8-6-12)25-17-18-14(21-2)10-15(19-17)22-3/h5-8,10H,4,9,11H2,1-3H3", "smiles": "CCCOC(=O)COc1ccc(Oc2nc(OC)cc(OC)n2)cc1"}, {"compound_id": 3228781, "pref_name": "D & C GREEN NO. 6", "inchikey": "TVRGPOFMYCMNRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N2O2/c1-17-7-11-19(12-8-17)29-23-15-16-24(30-20-13-9-18(2)10-14-20)26-25(23)27(31)21-5-3-4-6-22(21)28(26)32/h3-16,29-30H,1-2H3", "smiles": "Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3C(=O)c4ccccc4C(=O)c23)cc1"}, {"compound_id": 3428531, "pref_name": "PIPERTRAMINE AMIDE", "inchikey": "UWKMFEOQWPCWLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H66N4O4/c1-51-41-13-9-7-11-39(41)33-45-25-17-35(18-26-45)37-21-29-47(30-22-37)43(49)15-5-3-4-6-16-44(50)48-31-23-38(24-32-48)36-19-27-46(28-20-36)34-40-12-8-10-14-42(40)52-2/h7-14,35-38H,3-6,15-34H2,1-2H3", "smiles": "COc1ccccc1CN2CCC(CC2)C3CCN(CC3)C(=O)CCCCCCC(=O)N4CCC(CC4)C5CCN(Cc6ccccc6OC)CC5"}, {"compound_id": 3459259, "pref_name": "(5Z)-5-((5-NITROFURAN-2-YL)METHYLENE)-2-(THIAZOL-2-YLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "IWRXKCFUSSGWTD-ALCCZGGFSA-N", "inchi": "InChI=1S/C11H6N4O4S2/c16-9-7(5-6-1-2-8(19-6)15(17)18)21-11(13-9)14-10-12-3-4-20-10/h1-5H,(H,12,13,14,16)/b7-5-", "smiles": "[O-][N+](=O)c1oc(\\C=C\\2/S\\C(=N\\c3nccs3)\\NC2=O)cc1"}, {"compound_id": 2319628, "pref_name": "TOLNAFTATE", "inchikey": "FUSNMLFNXJSCDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3", "smiles": "Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1"}, {"compound_id": 3245153, "pref_name": "N-(4-AMINO-2-CHLOROPHENYL)-1-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "WCILLABDKIZPNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O2/c18-14-9-11(19)6-8-15(14)20-17(22)13-7-5-10-3-1-2-4-12(10)16(13)21/h1-9,21H,19H2,(H,20,22)", "smiles": "Nc1cc(Cl)c(NC(=O)c2ccc3ccccc3c2O)cc1"}, {"compound_id": 3426952, "pref_name": "(E)-5-((6,6-DIMETHYLHEPT-2-EN-4-YNYL)(PENTYL)AMINO)-3,4-DIHYDROQUINOLIN-2(1H)-ONE ", "inchikey": "HVHDWERDWSQTBM-JXMROGBWSA-N", "inchi": "InChI=1S/C23H32N2O/c1-5-6-9-17-25(18-10-7-8-16-23(2,3)4)21-13-11-12-20-19(21)14-15-22(26)24-20/h7,10-13H,5-6,9,14-15,17-18H2,1-4H3,(H,24,26)/b10-7+", "smiles": "CCCCCN(C\\C=C\\C#CC(C)(C)C)c1cccc2NC(=O)CCc12"}, {"compound_id": 2319551, "pref_name": "ZINC OXIDE", "inchikey": "RNWHGQJWIACOKP-UHFFFAOYSA-N", "inchi": "InChI=1S/O.Zn/q-2;+2", "smiles": "[O-2].[Zn+2]"}, {"compound_id": 3453261, "pref_name": "2-((6-CHLOROPYRIDIN-3-YL)METHOXY)-N-(3,5-DICHLORO-4-(1,1,2,2-TETRAFLUOROETHOXY)PHENYL)BENZAMIDE", "inchikey": "ANEOWPGBNJGHLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13Cl3F4N2O3/c22-14-7-12(8-15(23)18(14)33-21(27,28)20(25)26)30-19(31)13-3-1-2-4-16(13)32-10-11-5-6-17(24)29-9-11/h1-9,20H,10H2,(H,30,31)", "smiles": "FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)c2ccccc2OCc3ccc(Cl)nc3)cc1Cl"}, {"compound_id": 3450452, "pref_name": "BIPHENYL-4-YL((2S,3R)-3-PHENYLOXIRAN-2-YL)METHANONE", "inchikey": "YCFFVRPHPWIPTD-NHCUHLMSSA-N", "inchi": "InChI=1S/C21H16O2/c22-19(21-20(23-21)18-9-5-2-6-10-18)17-13-11-16(12-14-17)15-7-3-1-4-8-15/h1-14,20-21H/t20-,21-/m1/s1", "smiles": "O=C([C@H]1O[C@@H]1c2ccccc2)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3450014, "pref_name": "1-(CYCLOHEXYLMETHOXY)-4-HYDROXY-3-MESITYL-5,5-DIMETHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "HPIXVYOHAZLVOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO3/c1-14-11-15(2)18(16(3)12-14)19-20(24)22(4,5)23(21(19)25)26-13-17-9-7-6-8-10-17/h11-12,17,24H,6-10,13H2,1-5H3", "smiles": "Cc1cc(C)c(C2=C(O)C(C)(C)N(OCC3CCCCC3)C2=O)c(C)c1"}, {"compound_id": 3204198, "pref_name": "LAPRAFYLLINE", "inchikey": "OEHQNUNEMMXGRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H36N6O2/c1-21(2)20-35-27-25(28(36)32(3)29(35)37)30-24(31-27)14-15-33-16-18-34(19-17-33)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,26H,14-20H2,1-3H3,(H,30,31)", "smiles": "CC(C)CN1C(=O)N(C)C(=O)c2[nH]c(CCN3CCN(CC3)C(c4ccccc4)c5ccccc5)nc12"}, {"compound_id": 3198416, "pref_name": "2-OXOTRIMETHYLENEDIAMMONIUM DICHLORIDE", "inchikey": "RSBQFKJVGZVGFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O/c4-1-3(6)2-5/h1-2,4-5H2", "smiles": "[H+].[H+].[Cl-].[Cl-].NCC(=O)CN"}, {"compound_id": 3240792, "pref_name": "TP_4080", "inchikey": "VMXADUILLVEXDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10Cl2O3S2/c1-7-3-9(19)5-11-13(7)15(21)17(24-11)18-16(22)14-8(2)4-10(20)6-12(14)25(18)23/h3-6H,1-2H3", "smiles": "Cc1cc(Cl)cc2SC(C(=O)c12)=C1C(=O)c2c(cc(Cl)cc2C)S1=O"}, {"compound_id": 3243682, "pref_name": "GAPROMIDINE", "inchikey": "WWAZSAGOPXLSMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N7/c15-14(19-7-3-4-12-10-16-11-21-12)20-9-8-18-13-5-1-2-6-17-13/h1-2,5-6,10-11H,3-4,7-9H2,(H,16,21)(H,17,18)(H3,15,19,20)", "smiles": "NC(NCCNc1ccccn1)=NCCCc2[nH]cnc2"}, {"compound_id": 3251178, "pref_name": "D-GLUCITOL TRIOLEATE", "inchikey": "AFUVUCFHJZERBF-PDKVEDEMSA-N", "inchi": "InChI=1/C60H110O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(63)67-53-55(68-57(64)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(59(66)54(62)52-61)69-58(65)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-62,66H,4-24,31-53H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(O)C(O)CO)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3212929, "pref_name": "[4-(1-METHYLVINYL)-1-CYCLOHEXEN-1-YL]METHYL ISOVALERATE", "inchikey": "YOKIAMRQWJSVRG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-11(2)9-15(16)17-10-13-5-7-14(8-6-13)12(3)4/h5,11,14H,3,6-10H2,1-2,4H3", "smiles": "O=C(OCC1=CCC(C(=C)C)CC1)CC(C)C"}, {"compound_id": 3224871, "pref_name": "SODIUM CETEARYL SUL- FATE", "inchikey": "HVWGGPRWKSHASF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O4S.C16H34O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-18H2,1H3,(H,19,20,21);2-16H2,1H3,(H,17,18,19);/q;;+1/p-2", "smiles": "[Na+].CCCCCCCCCCCCCCCCCCO[S]([O-])(=O)=O.CCCCCCCCCCCCCCCCO[S]([O-])(=O)=O"}, {"compound_id": 3200023, "pref_name": "16ALPHA-HYDROXY-ESTRONE", "inchikey": "WPOCIZJTELRQMF-DIYRONQZSA-N", "inchi": "InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14?,15+,16-,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(cc4CCC3[C@@H]1C[C@H](C2=O)O)O"}, {"compound_id": 3457030, "pref_name": "2-(BIPHENYL-4-YLOXY)-N-(6-METHOXYBENZO[D]THIAZOL-2-YL)ACETAMIDE", "inchikey": "PUQXTGLDPPAUDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O3S/c1-26-18-11-12-19-20(13-18)28-22(23-19)24-21(25)14-27-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,23,24,25)", "smiles": "COc1ccc2nc(NC(=O)COc3ccc(cc3)c4ccccc4)sc2c1"}, {"compound_id": 3443319, "pref_name": "N-(2-METHOXYBENZYLIDENE)(PYRIDIN-3-YL)METHANAMINE", "inchikey": "DJGXTYYHRBKINB-LFIBNONCSA-N", "inchi": "InChI=1S/C14H14N2O/c1-17-14-7-3-2-6-13(14)11-16-10-12-5-4-8-15-9-12/h2-9,11H,10H2,1H3/b16-11+", "smiles": "COc1ccccc1\\C=N\\Cc2cccnc2"}, {"compound_id": 3250970, "pref_name": "AZAPERONE", "inchikey": "XTKDAFGWCDAMPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2", "smiles": "C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3"}, {"compound_id": 3204581, "pref_name": "3-(TRIFLUOROMETHYL)ANISOLE", "inchikey": "XHONYVFDZSPELQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3", "smiles": "FC(F)(F)C=1C=CC=C(OC)C1"}, {"compound_id": 3122870, "pref_name": "TEBIPENEM", "inchikey": "GXXLUDOKHXEFBQ-YJFSRANCSA-N", "inchi": "InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12"}, {"compound_id": 3236888, "pref_name": "4-PYRIDYLMETHANOL", "inchikey": "PTMBWNZJOQBTBK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2", "smiles": "OCC=1C=CN=CC1"}, {"compound_id": 3451677, "pref_name": "16-[3-{3-(IMIDAZOL-1-YL)PROPOXY}BENZYLIDENE]-17-OXO-5-ANDROSTEN-3BETA-YL-ACETATE", "inchikey": "PSGQQNADOJIIBF-DCNPFPPPSA-N", "inchi": "InChI=1S/C34H42N2O4/c1-23(37)40-28-10-12-33(2)26(21-28)8-9-29-30(33)11-13-34(3)31(29)20-25(32(34)38)18-24-6-4-7-27(19-24)39-17-5-15-36-16-14-35-22-36/h4,6-8,14,16,18-19,22,28-31H,5,9-13,15,17,20-21H2,1-3H3/b25-18+/t28-,29+,30-,31-,33-,34-/m0/s1", "smiles": "CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C\\C(=C/c5cccc(OCCCn6ccnc6)c5)\\C4=O)[C@@H]3CC=C2C1"}, {"compound_id": 3257117, "pref_name": "(3-AMINO-4-METHOXYBENZYL)BIS[3-(FORMYLAMINO)PROPYL]METHYLAMMONIUM CHLORIDE", "inchikey": "JEYDIXVYLDTKKR-UHFFFAOYSA-N", "inchi": "InChI=1/C17H28N4O3.ClH/c1-21(9-3-7-19-13-22,10-4-8-20-14-23)12-15-5-6-17(24-2)16(18)11-15;/h5-6,11,13-14H,3-4,7-10,12,18H2,1-2H3,(H-,19,20,22,23);1H", "smiles": "[Cl-].O=CNCCC[N+](C)(CC1=CC=C(OC)C(N)=C1)CCCNC=O"}, {"compound_id": 2127362, "pref_name": "MIGALASTAT", "inchikey": "LXBIFEVIBLOUGU-DPYQTVNSSA-N", "inchi": "InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1", "smiles": "OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3255082, "pref_name": "N-DESMETHYL K-11777", "inchikey": "NWGHXYFZUNRWJM-PTGBLXJZSA-N", "inchi": "InChI=1S/C31H36N4O4S/c36-30(29(24-26-12-6-2-7-13-26)34-31(37)35-21-19-32-20-22-35)33-27(17-16-25-10-4-1-5-11-25)18-23-40(38,39)28-14-8-3-9-15-28/h1-15,18,23,27,29,32H,16-17,19-22,24H2,(H,33,36)(H,34,37)/b23-18+", "smiles": "c1ccc(cc1)CCC(/C=C/S(=O)(=O)c1ccccc1)N=C(C(Cc1ccccc1)N=C(N1CCNCC1)O)O"}, {"compound_id": 3450427, "pref_name": "6-METHYL-2-(PHENOXYMETHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "ARVAVIYDCJIPPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO3/c1-11-7-8-14-13(9-11)16(18)20-15(17-14)10-19-12-5-3-2-4-6-12/h2-9H,10H2,1H3", "smiles": "Cc1ccc2N=C(COc3ccccc3)OC(=O)c2c1"}, {"compound_id": 3216446, "pref_name": "2,3-DIHYDRO-2-METHYL-9-PHENYL-1H-INDENO[2,1-C]PYRIDINE HYDROBROMIDE", "inchikey": "RFIIQJSREXZMBF-UHFFFAOYSA-N", "inchi": "InChI=1/C19H17N.BrH/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14;/h2-11H,12-13H2,1H3;1H", "smiles": "Br.C=1C=CC(=CC1)C=2C=3C=CC=CC3C4=CCN(C)CC42"}, {"compound_id": 3215631, "pref_name": "2,2'-(P-TOLYLIMINO)DIPROPANOL", "inchikey": "NUAIBPOSHMRLSK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H21NO2/c1-10-4-6-13(7-5-10)14(11(2)8-15)12(3)9-16/h4-7,11-12,15-16H,8-9H2,1-3H3", "smiles": "OCC(N(C1=CC=C(C=C1)C)C(C)CO)C"}, {"compound_id": 3441159, "pref_name": "2-(THIOPHEN-2-YL)CHROMAN-4-ONE", "inchikey": "AJKTVPQEJVDECJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2S/c14-10-8-12(13-6-3-7-16-13)15-11-5-2-1-4-9(10)11/h1-7,12H,8H2", "smiles": "O=C1CC(Oc2ccccc12)c3cccs3"}, {"compound_id": 3217934, "pref_name": "4,5-DICHLOROCATECHOL", "inchikey": "ACCHWUWBKYGKNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H", "smiles": "Oc1c(O)cc(Cl)c(Cl)c1"}, {"compound_id": 3442135, "pref_name": "3-BROMO-N-(4-CHLORO-2,6-DIMETHYLPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "MBHRUDVVBPPNPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrCl2N4O/c1-9-6-11(19)7-10(2)15(9)22-17(25)13-8-14(18)23-24(13)16-12(20)4-3-5-21-16/h3-8H,1-2H3,(H,22,25)", "smiles": "Cc1cc(Cl)cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl"}, {"compound_id": 3222285, "pref_name": "FIDUXOSIN", "inchikey": "WDTAYDBPNYFWDR-WOJBJXKFSA-N", "inchi": "InChI=1S/C30H29N5O4S/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37)/t19-,20-/m1/s1", "smiles": "COc1cccc2OC[C@H]3CN(CCCCN4C(=O)Nc5c(sc6ncc(nc56)c7ccccc7)C4=O)C[C@H]3c12"}, {"compound_id": 3433305, "pref_name": "5-AMINO-7-(4-BROMO-2-CHLOROPHENYL)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "LDPYVQBJFDEMEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15BrCl2N6O2/c21-12-2-3-13(15(22)7-12)17-14(8-24)19(25)28-6-5-27(20(28)18(17)29(30)31)10-11-1-4-16(23)26-9-11/h1-4,7,9,17H,5-6,10,25H2", "smiles": "NC1=C(C#N)C(C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])c4ccc(Br)cc4Cl"}, {"compound_id": 3200771, "pref_name": "CYCLOHEXYLBENZENE", "inchikey": "IGARGHRYKHJQSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2", "smiles": "C1CCC(CC1)c1ccccc1"}, {"compound_id": 3205507, "pref_name": "TRISODIUM 5-AMINO-4-HYDROXY-3-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "LQRFRNFLSZCOHZ-UHFFFAOYSA-K", "inchi": "InChI=1/C16H13N3O10S3.3Na/c17-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)19-18-9-1-3-10(4-2-9)30(21,22)23;;;/h1-7,20H,17H2,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C(O)=C3C(N)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1"}, {"compound_id": 3202936, "pref_name": "JUNIPERONIC ACID", "inchikey": "JDKIKEYFSJUYJZ-OUJQXAOTSA-N", "inchi": "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,15-16H,2,5,8,11-14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,16-15-", "smiles": "CC/C=CC/C=CC/C=CCCCC/C=CCCCC(=O)O"}, {"compound_id": 3224446, "pref_name": "ETHYLMETHYL[[[(1-OXOALLYL)AMINO]METHYL]ETHYL]AMMONIUM METHYL SULPHATE", "inchikey": "SWLWVASERHFRLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18N2O.CH4O4S/c1-5-9(12)10-7-8(3)11(4)6-2;1-5-6(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,10,12);1H3,(H,2,3,4)", "smiles": "O=C(C=C)NCC(C)[NH+](C)CC.O=S(=O)([O-])OC"}, {"compound_id": 3438114, "pref_name": "N'-(4-HYDROXYBENZYLIDENE)PALMITOHYDRAZIDE", "inchikey": "OGAAOXDKCVAXAR-HIXSDJFHSA-N", "inchi": "InChI=1S/C23H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(27)25-24-20-21-16-18-22(26)19-17-21/h16-20,26H,2-15H2,1H3,(H,25,27)/b24-20+", "smiles": "CCCCCCCCCCCCCCCC(=O)N\\N=C\\c1ccc(O)cc1"}, {"compound_id": 3235960, "pref_name": "FLUAZIFOP-BUTYL", "inchikey": "VAIZTNZGPYBOGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3", "smiles": "O=C(OCCCC)C(Oc2ccc(Oc1ncc(cc1)C(F)(F)F)cc2)C"}, {"compound_id": 3230861, "pref_name": "4-FORMYL-2-METHOXYPHENYL 3,4,5-TRIMETHOXYBENZOATE", "inchikey": "HVTQNCJLDBFXOU-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18O7/c1-21-14-7-11(10-19)5-6-13(14)25-18(20)12-8-15(22-2)17(24-4)16(9-12)23-3/h5-10H,1-4H3", "smiles": "O=CC1=CC=C(OC(=O)C2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C1"}, {"compound_id": 3247717, "pref_name": "C.I. ACID BLUE 62", "inchikey": "DJDYMAHXZBQZKH-UHFFFAOYSA-M", "inchi": "InChI=1/C20H20N2O5S.Na/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h4-5,8-11,22H,1-3,6-7,21H2,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(NC4CCCCC4)cc1S(=O)(=O)[O-]"}, {"compound_id": 3215833, "pref_name": "1-AMINO-4-HYDROXY-2-[4-[[(4-METHYLPHENYL)SULPHONYL]OXY]PHENOXY]ANTHRAQUINONE", "inchikey": "GFRYADAXOQKIEP-UHFFFAOYSA-N", "inchi": "InChI=1/C27H19NO7S/c1-15-6-12-18(13-7-15)36(32,33)35-17-10-8-16(9-11-17)34-22-14-21(29)23-24(25(22)28)27(31)20-5-3-2-4-19(20)26(23)30/h2-14,29H,28H2,1H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(N)C(OC4=CC=C(OS(=O)(=O)C5=CC=C(C=C5)C)C=C4)=CC(O)=C13"}, {"compound_id": 3445170, "pref_name": "(4-HYDROXYPHENYL)(5-(4-HYDROXYPHENYL)-2-THIOXO-1,3,4-THIADIAZOL-3(2H)-YL)METHANONE", "inchikey": "ZMIJHJKPWCQOHY-UHFFFAOYSA-N", "inchi": 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"inchi": "InChI=1S/C12H10BrNO2S/c1-7(12(15)16)11-14-10(6-17-11)8-2-4-9(13)5-3-8/h2-7H,1H3,(H,15,16)", "smiles": "CC(C(O)=O)c1scc(n1)c2ccc(Br)cc2"}, {"compound_id": 3200910, "pref_name": "FLUSULFAMIDE", "inchikey": "GNVDAZSPJWCIQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H", "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Cl)NS(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F"}, {"compound_id": 3455068, "pref_name": "BENZOIC ACID(1S,2S,5S,6R,7R,8R,9R,12R)-5,6,8,12-TETRAACETOXY-2-HYDROXY-2,10,10-TRIMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-7-YL ESTER", "inchikey": "VUDYEHYLQIWQTM-SAOQDWNRSA-N", "inchi": "InChI=1S/C29H36O12/c1-15(30)36-20-13-14-27(7,35)29-23(38-17(3)32)21(26(5,6)41-29)22(37-16(2)31)24(28(20,29)40-18(4)33)39-25(34)19-11-9-8-10-12-19/h8-12,20-24,35H,13-14H2,1-7H3/t20-,21+,22+,23+,24+,27-,28+,29-/m0/s1", "smiles": "CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)C)[C@@H](OC(=O)c4ccccc4)[C@]12OC(=O)C)[C@H]3OC(=O)C"}, {"compound_id": 3250279, "pref_name": "[2-[(1-METHOXYDECYL)OXY]ETHYL]BENZENE", "inchikey": "XLUFTQHSDFJRJC-UHFFFAOYSA-N", "inchi": "InChI=1/C19H32O2/c1-3-4-5-6-7-8-12-15-19(20-2)21-17-16-18-13-10-9-11-14-18/h9-11,13-14,19H,3-8,12,15-17H2,1-2H3", "smiles": "O(C)C(OCCC=1C=CC=CC1)CCCCCCCCC"}, {"compound_id": 3220786, "pref_name": "DISODIUM 5-HYDROXY-6-[(4-SULPHONATONAPHTHYL)AZO]NAPHTHALENESULPHONATE", "inchikey": "UHHFZNRJXCHXJM-UHFFFAOYSA-L", "inchi": "InChI=1/C20H14N2O7S2.2Na/c23-20-15-6-3-7-18(30(24,25)26)14(15)8-9-17(20)22-21-16-10-11-19(31(27,28)29)13-5-2-1-4-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=CC2=C(O)C(N=NC3=CC=C(C=4C=CC=CC34)S(=O)(=O)[O-])=CC=C21"}, {"compound_id": 3427764, "pref_name": "4-METHOXY-N-(3,4,5-TRIMETHOXYBENZYL)ANILINE ", "inchikey": "VZXKFUZYRHTORS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4/c1-19-14-7-5-13(6-8-14)18-11-12-9-15(20-2)17(22-4)16(10-12)21-3/h5-10,18H,11H2,1-4H3", "smiles": "COc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1"}, {"compound_id": 3255748, "pref_name": "ROMIFIDINE", "inchikey": "KDPNLRQZHDJRFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrFN3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)", "smiles": "C1CN=C(N1)NC2=C(C=CC=C2Br)F"}, {"compound_id": 3258171, "pref_name": "ETHYL 3-(M-NITROPHENYL)-3-OXOPROPIONATE", "inchikey": "DSOJMGUVLXTQSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-4-3-5-9(6-8)12(15)16/h3-6H,2,7H2,1H3", "smiles": "CCOC(=O)CC(=O)c1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3251085, "pref_name": "2-CYANO-2-[2,3-DIHYDRO-3-(TETRAHYDRO-2,4,6-TRIOXO-1-PHENYL-5(2H)-PYRIMIDINYLIDENE)-1H-ISOINDOL-1-YLIDENE]-N-(3-METHYLPHENYL)ACETAMIDE", "inchikey": "KSRXHIIGJKQXBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C28H19N5O4/c1-16-8-7-9-17(14-16)30-25(34)21(15-29)23-19-12-5-6-13-20(19)24(31-23)22-26(35)32-28(37)33(27(22)36)18-10-3-2-4-11-18/h2-14,31H,1H3,(H,30,34)(H,32,35,37)", "smiles": "N#CC(C(=O)NC1=CC=CC(=C1)C)=C2NC(C=3C=CC=CC32)=C4C(=O)NC(=O)N(C=5C=CC=CC5)C4=O"}, {"compound_id": 3446638, "pref_name": "2,2-DICHLORO-N-(5-ETHYL-1,3,4-THIADIAZOL-2-YL)-1-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "APGYVMNXPFWYPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl2N3OS/c1-3-5-13-14-7(16-5)12-6(15)8(2)4-9(8,10)11/h3-4H2,1-2H3,(H,12,14,15)", "smiles": "CCc1nnc(NC(=O)C2(C)CC2(Cl)Cl)s1"}, {"compound_id": 3229661, "pref_name": "3-ETHYLPYRIDINE", "inchikey": "MFEIKQPHQINPRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3", "smiles": "CCc1cccnc1"}, {"compound_id": 2124011, "pref_name": "FLUMETHASONE PIVALATE", "inchikey": "JWRMHDSINXPDHB-OJAGFMMFSA-N", "inchi": "InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C"}, {"compound_id": 3233630, "pref_name": "3-AMINO-4-CHLORO-N-(2-CYANOETHYL)BENZENESULPHONAMIDE", "inchikey": "DNMYCTLTLUHRRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN3O2S/c10-8-3-2-7(6-9(8)12)16(14,15)13-5-1-4-11/h2-3,6,13H,1,5,12H2", "smiles": "Nc1c(Cl)ccc(c1)S(=O)(=O)NCCC#N"}, {"compound_id": 3231915, "pref_name": "1,2,4-OXADIAZOL-3-AMINE, 5-((2,6-DICHLOROPHENYL)METHYL)-", "inchikey": "DXAYHBRZHFYCBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8-13-9(12)14-15-8/h1-3H,4H2,(H2,12,14)", "smiles": "C1=CC(=C(C(=C1)Cl)CC2=NC(=NO2)N)Cl"}, {"compound_id": 3458978, "pref_name": "5'-[1'-METHYL-6H, 7H-INDOLO[2,3-C]ISOQUINOLIN-5-ONE-6-YL]-1',3',4'-OXIDIAZOLE-2'-THIONE", "inchikey": "XNZQXMZAIYRDNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12N4O3S/c1-9-6-7-13-12(8-9)14-10-4-2-3-5-11(10)17(24)23(15(14)20-13)18(25)16-21-22-19(27)26-16/h2-8,20H,1H3,(H,22,27)", "smiles": "Cc1ccc2[nH]c3N(C(=O)C4=NNC(=S)O4)C(=O)c5ccccc5c3c2c1"}, {"compound_id": 3447672, "pref_name": "5-(BUTAN-2-YLIDENE)-3-(4-FLUOROPHENYL)OXAZOLIDINE-2,4-DIONE", "inchikey": "MGYUYDMVDKXKKR-DHZHZOJOSA-N", "inchi": "InChI=1S/C13H12FNO3/c1-3-8(2)11-12(16)15(13(17)18-11)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3/b11-8+", "smiles": "CC\\C(=C/1\\OC(=O)N(C1=O)c2ccc(F)cc2)\\C"}, {"compound_id": 3209399, "pref_name": "N-BENZYL-N-PROP-2-YN-1-YLFORMAMIDE", "inchikey": "MOSRXMRJDACECK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO/c1-2-8-12(10-13)9-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2", "smiles": "O=CN(CC#C)CC1=CC=CC=C1"}, {"compound_id": 3241655, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 18 EO", "inchikey": "AJNXIDJYXAIODL-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H100O20/c1-3-4-5-6-7-8-9-10-11-12-14-53-16-18-55-20-22-57-24-26-59-28-30-61-32-34-63-36-38-65-40-42-67-44-46-69-48-49-70-47-45-68-43-41-66-39-37-64-35-33-62-31-29-60-27-25-58-23-21-56-19-17-54-15-13-50(51)52-2/h3-49H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3260145, "pref_name": "2-[(DICHLOROACETYL)AMINO]-3-HYDROXY-3-(4-NITROPHENYL)PROPYL [R-(R*,R*)]-AMINOACETATE", "inchikey": "OQIFRQVYHYGHRI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15Cl2N3O6/c14-12(15)13(21)17-9(6-24-10(19)5-16)11(20)7-1-3-8(4-2-7)18(22)23/h1-4,9,11-12,20H,5-6,16H2,(H,17,21)", "smiles": "O=C(OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)N(=O)=O)CN"}, {"compound_id": 3440508, "pref_name": "(+/-)-(4-CHLOROPHENYL)(CYCLOPROPYL)METHANOL", "inchikey": "CLKPSDBTSRWVOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7,10,12H,1-2H2", "smiles": "OC(C1CC1)c2ccc(Cl)cc2"}, {"compound_id": 3432896, "pref_name": "PROPYL 3-(4-HYDROXY-3-METHOXYPHENYL)ACRYLATE", "inchikey": "XTSFEXUEVQUSQE-FNORWQNLSA-N", "inchi": "InChI=1S/C13H16O4/c1-3-8-17-13(15)7-5-10-4-6-11(14)12(9-10)16-2/h4-7,9,14H,3,8H2,1-2H3/b7-5+", "smiles": "CCCOC(=O)\\C=C\\c1ccc(O)c(OC)c1"}, {"compound_id": 3253517, "pref_name": "6-AZIDO-6-DEOXY-D-GLUCOSE", "inchikey": "XPWJCEDWBMTRLN-JGWLITMVSA-N", "inchi": "InChI=1S/C6H12N3O5/c7-9-8-1-3(11)5(13)6(14)4(12)2-10/h2-7,11-14H,1H2/q+1/t3-,4+,5-,6-/m1/s1", "smiles": "O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@@H](O)C=O"}, {"compound_id": 3220842, "pref_name": "NON-(3Z)-ENYL ACETATE", "inchikey": "LRQNQAVSERJKNU-FPLPWBNLSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h7-8H,3-6,9-10H2,1-2H3/b8-7-", "smiles": "CCCCC/C=CCCOC(=O)C"}, {"compound_id": 3256000, "pref_name": "CATECHOL SULFATE", "inchikey": "MZPWKJZDOCIALD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10)", "smiles": "c1ccc(c(c1)O)OS(=O)(=O)O"}, {"compound_id": 3249295, "pref_name": "3-PHENYLPROP-2-EN-1-YL ACETATE", "inchikey": "WJSDHUCWMSHDCR-VMPITWQZSA-N", "inchi": "InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+", "smiles": "CC(=O)OCC=Cc1ccccc1"}, {"compound_id": 3222439, "pref_name": "(S)-2-(2,6-DICHLOROBENZAMIDO)-3-(2',6'-DIMETHOXY-[1,1'-BIPHENYL]-4-YL)PROPANOIC ACID", "inchikey": "DRSJLVGDSNWQBI-SFHVURJKSA-N", "inchi": "InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1", "smiles": "COc1cccc(c1c1ccc(cc1)C[C@@H](C(=O)O)N=C(c1c(cccc1Cl)Cl)O)OC"}, {"compound_id": 3460517, "pref_name": "N-(4-FLUOROBENZYL)-2-[(3-PHENYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "ORLFDGOJTJZJJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18FN5O2S/c26-18-12-10-16(11-13-18)14-27-21(32)15-34-25-28-20-9-5-4-8-19(20)23-29-24(33)22(30-31(23)25)17-6-2-1-3-7-17/h1-13H,14-15H2,(H,27,32)", "smiles": "Fc1ccc(CNC(=O)CSC2=Nc3ccccc3C4=NC(=O)C(=NN24)c5ccccc5)cc1"}, {"compound_id": 3453107, "pref_name": "2-BROMO-5-METHOXY-N'-[(1Z)-(4-METHOXYPHENYL)METHYLENE]BENZOHYDRAZIDE", "inchikey": "ZFWMCDWUFLDBDA-ZDLGFXPLSA-N", "inchi": "InChI=1S/C16H15BrN2O3/c1-21-12-5-3-11(4-6-12)10-18-19-16(20)14-9-13(22-2)7-8-15(14)17/h3-10H,1-2H3,(H,19,20)/b18-10-", "smiles": "COc1ccc(\\C=N/NC(=O)c2cc(OC)ccc2Br)cc1"}, {"compound_id": 3251034, "pref_name": "3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDEN-6-YL BUTYRATE", "inchikey": "HVEOFLOFUBUHEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O2/c1-2-4-14(15)16-13-8-9-7-12(13)11-6-3-5-10(9)11/h3,5,9-13H,2,4,6-8H2,1H3", "smiles": "O=C(OC1CC2CC1C3CC=CC23)CCC"}, {"compound_id": 3429745, "pref_name": "(2-(4-CHLOROBENZYLOXY)-5-BROMOPHENYL)METHANAMINE ", "inchikey": "YKPADUDRSOXMQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13BrClNO/c15-12-3-6-14(11(7-12)8-17)18-9-10-1-4-13(16)5-2-10/h1-7H,8-9,17H2", "smiles": "NCc1cc(Br)ccc1OCc2ccc(Cl)cc2"}, {"compound_id": 3221844, "pref_name": "VINYLPYRAZINE", "inchikey": "KANZWHBYRHQMKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2", "smiles": "C=Cc1cnccn1"}, {"compound_id": 3427940, "pref_name": "1-DECYL-1H-IMIDAZOLE ", "inchikey": "PEPIOVUNFZBCIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2/c1-2-3-4-5-6-7-8-9-11-15-12-10-14-13-15/h10,12-13H,2-9,11H2,1H3", "smiles": "CCCCCCCCCCn1ccnc1"}, {"compound_id": 3229355, "pref_name": "(9Z,11S,12Z)-11-[(2R)-2-[[(4S)-4-AMINO-4-CARBOXYBUTANOYL]AMINO]-3-(CARBOXYMETHYLAMINO)-3-OXOPROPYL]SULFANYLPEROXYOCTADECA-9,12-DIENOIC ACID", "inchikey": "VQJMATDSMKWHGW-CBSAECKWSA-N", "inchi": "InChI=1S/C28H47N3O10S/c1-2-3-4-8-11-14-21(15-12-9-6-5-7-10-13-16-25(33)34)40-41-42-20-23(27(37)30-19-26(35)36)31-24(32)18-17-22(29)28(38)39/h11-12,14-15,21-23H,2-10,13,16-20,29H2,1H3,(H,30,37)(H,31,32)(H,33,34)(H,35,36)(H,38,39)/b14-11-,15-12-/t21-,22-,23-/m0/s1", "smiles": "CCCCC/C=C[C@@H](/C=CCCCCCCCC(=O)O)OOSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O"}, {"compound_id": 2127502, "pref_name": "NEDOCROMIL", "inchikey": "RQTOOFIXOKYGAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)", "smiles": "CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12"}, {"compound_id": 3452845, "pref_name": "2-(4-METHYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL-N-(5-METHYLISOXAZOL-3-YL)ACETAMIDE", "inchikey": "GZGBDUWWUDJDEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N5O2S/c1-6-3-7(13-16-6)11-8(15)4-17-9-12-10-5-14(9)2/h3,5H,4H2,1-2H3,(H,11,13,15)", "smiles": "Cc1onc(NC(=O)CSc2nncn2C)c1"}, {"compound_id": 3208792, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 3,4-DIHYDRO-6-METHYL-", "inchikey": "TWAXWQHDMDUHDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2,4,6H,3,5H2,1H3", "smiles": "Cc1ccc2OC(=O)CCc2c1"}, {"compound_id": 3444924, "pref_name": "4-(5-(4-FLUOROPHENYL)-8,8-DIMETHYL-4,6-DIOXO-3,4,6,7,8,9-HEXAHYDROPYRIMIDO[4,5-B]QUINOLIN-10(5H)-YL)BENZENESULFONAMIDE", "inchikey": "XALJIAAVOPOCDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23FN4O4S/c1-25(2)11-18-21(19(31)12-25)20(14-3-5-15(26)6-4-14)22-23(28-13-29-24(22)32)30(18)16-7-9-17(10-8-16)35(27,33)34/h3-10,13,20H,11-12H2,1-2H3,(H2,27,33,34)(H,28,29,32)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C3=C(C2c4ccc(F)cc4)C(=O)NC=N3)c5ccc(cc5)S(=O)(=O)N"}, {"compound_id": 3252556, "pref_name": "1,3-DIFLUOROBENZENE", "inchikey": "UEMGWPRHOOEKTA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H", "smiles": "FC1=CC=CC(F)=C1"}, {"compound_id": 3233510, "pref_name": "2-ETHYLHEXYL TRANS-4-METHOXYCINNAMATE", "inchikey": "YBGZDTIWKVFICR-JLHYYAGUSA-N", "inchi": "InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+", "smiles": "CCCCC(CC)COC(=O)\\C=C\\C1=CC=C(OC)C=C1"}, {"compound_id": 3198702, "pref_name": "1H-INDOLE, 1-ACETYL-2,3-DIHYDRO-5-NITRO-", "inchikey": "OJKKTNFCWMBYMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O3/c1-7(13)11-5-4-8-6-9(12(14)15)2-3-10(8)11/h2-3,6H,4-5H2,1H3", "smiles": "CC(=O)N1CCc2c1ccc(c2)[N+](=O)[O-]"}, {"compound_id": 3229282, "pref_name": "(2S-TRANS)-2-CARBOXYLATO-4-HYDROXY-1,1-DIMETHYLPYRROLIDINIUM", "inchikey": "MUNWAHDYFVYIKH-RITPCOANSA-N", "inchi": "InChI=1/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3", "smiles": "O=C([O-])C1CC(O)C[N+]1(C)C"}, {"compound_id": 3196141, "pref_name": "6-CHLORO-9-\u00df-D-RIBOFURANOSYL-9H-PURINE", "inchikey": "XHRJGHCQQPETRH-KQYNXXCUSA-N", "inchi": "InChI=1/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2", "smiles": "ClC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O"}, {"compound_id": 3227358, "pref_name": "1-(P-CHLOROPHENYL)CYCLOPROPANEMETHANOL", "inchikey": "BGZFRSZKNNOKSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO/c11-9-3-1-8(2-4-9)10(7-12)5-6-10/h1-4,12H,5-7H2", "smiles": "OCC1(CC1)c1ccc(Cl)cc1"}, {"compound_id": 3457138, "pref_name": "3-(TRIFLUOROMETHYL)-N-(4-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "QJIZFCWLBYZXDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9F6NO2S/c15-13(16,17)9-4-6-11(7-5-9)21-24(22,23)12-3-1-2-10(8-12)14(18,19)20/h1-8,21H", "smiles": "FC(F)(F)c1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)cc1"}, {"compound_id": 3248633, "pref_name": "ENPROFYLLINE", "inchikey": "SIQPXVQCUCHWDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)", "smiles": "CCCn1c2c([nH]cn2)c(=O)[nH]c1=O"}, {"compound_id": 3430952, "pref_name": "TETRADECYL GALLATE", "inchikey": "BQWQGCZOPQEUIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-21(25)17-15-18(22)20(24)19(23)16-17/h15-16,22-24H,2-14H2,1H3", "smiles": "CCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3249898, "pref_name": "BENZAMIDE, N,N'-(9,10-DIHYDRO-9,10-DIOXO-1,5-ANTHRACENEDIYL)BIS-", "inchikey": "PZNXLZZWWBSQQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18N2O4/c31-25-20-14-8-16-22(30-28(34)18-11-5-2-6-12-18)24(20)26(32)19-13-7-15-21(23(19)25)29-27(33)17-9-3-1-4-10-17/h1-16H,(H,29,33)(H,30,34)", "smiles": "O=C(Nc1cccc2c1C(=O)c1cccc(NC(=O)c3ccccc3)c1C2=O)c1ccccc1"}, {"compound_id": 3242538, "pref_name": "MINOVINCININE", "inchikey": "BKMGDPNQILJWLI-VLCNGCBASA-N", "smiles": "C[C@H]([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O"}, {"compound_id": 3430700, "pref_name": "AMPICILLIN TRIHYDRATE", "inchikey": "RXDALBZNGVATNY-CWLIKTDRSA-N", "inchi": "InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1", "smiles": "O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O"}, {"compound_id": 3232142, "pref_name": "6A,9-DIFLUORO-11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "LAAFISZDLHQNFS-WGFKBPOKSA-N", "inchi": "InChI=1/C23H28F2O6/c1-12(26)31-11-19(29)22(30)7-5-14-15-9-17(24)16-8-13(27)4-6-20(16,2)23(15,25)18(28)10-21(14,22)3/h4,6,8,14-15,17-18,28,30H,5,7,9-11H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3255966, "pref_name": "ERBULOZOLE", "inchikey": "KLEPCGBEXOCIGS-FHZUCYEKSA-N", "inchi": "InChI=1S/C24H27N3O5S/c1-3-30-23(28)26-19-6-10-22(11-7-19)33-15-21-14-31-24(32-21,16-27-13-12-25-17-27)18-4-8-20(29-2)9-5-18/h4-13,17,21H,3,14-16H2,1-2H3,(H,26,28)/t21?,24-/m0/s1", "smiles": "CCOC(=O)Nc1ccc(SCC2CO[C@@](Cn3ccnc3)(O2)c4ccc(OC)cc4)cc1"}, {"compound_id": 3238145, "pref_name": "3-ACETYL-1-PHENYLPYRROLIDINE-2,4-DIONE", "inchikey": "QBKVVMUXEOBMLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3/c1-8(14)11-10(15)7-13(12(11)16)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3", "smiles": "CC(=O)C1C(=O)CN(C1=O)c1ccccc1"}, {"compound_id": 3445989, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID(4-METHYL-BENZYLIDENE)-HYDRAZIDE", "inchikey": "DIVLRKCBHPVYKA-FYJGNVAPSA-N", "inchi": "InChI=1S/C20H18N2O2/c1-15-9-11-16(12-10-15)13-21-22-20(23)14-24-19-8-4-6-17-5-2-3-7-18(17)19/h2-13H,14H2,1H3,(H,22,23)/b21-13+", "smiles": "Cc1ccc(\\C=N\\NC(=O)COc2cccc3ccccc23)cc1"}, {"compound_id": 3227221, "pref_name": "2,4-DIISOPROPYL-5,5-DIMETHYL-1,3-DIOXANE", "inchikey": "SVYIRYSQKUXBPY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-8(2)10-12(5,6)7-13-11(14-10)9(3)4/h8-11H,7H2,1-6H3", "smiles": "O1CC(C)(C)C(OC1C(C)C)C(C)C"}, {"compound_id": 3202132, "pref_name": "PROPANENITRILE, 3,3'-(1,2-ETHANEDIYLDIIMINO)BIS-", "inchikey": "RHRVANRKEISTIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-2,5-8H2", "smiles": "N#CCCNCCNCCC#N"}, {"compound_id": 3259737, "pref_name": "ERGOMETRININE", "inchikey": "WVVSZNPYNCNODU-PLQHRBFRSA-N", "inchi": "InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1", "smiles": "C[C@@H](CO)NC(=O)[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C"}, {"compound_id": 3241458, "pref_name": "N1 C15 ALKANOLAMIDE", "inchikey": "UHPXXKLAACDXGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18-15-16-19/h19H,2-16H2,1H3,(H,18,20)", "smiles": "OCCNC(CCCCCCCCCCCCCC)=O"}, {"compound_id": 3458706, "pref_name": "2-MERCAPTO-6-METHYL-3-PHENYL-4-OXO-(3H)-QUINAZOLINE", "inchikey": "JDSYSIBHXQQSGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2OS/c1-10-7-8-13-12(9-10)14(18)17(15(19)16-13)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,19)", "smiles": "Cc1ccc2N=C(S)N(C(=O)c2c1)c3ccccc3"}, {"compound_id": 3207982, "pref_name": "2-METHYLGLUTARALDEHYDE", "inchikey": "IQKPRZPVTQHVOY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c1-6(5-8)3-2-4-7/h4-6H,2-3H2,1H3", "smiles": "O=CCCC(C=O)C"}, {"compound_id": 3254507, "pref_name": "1,3,5,TRIACETYLBENZENE", "inchikey": "HSOAIPRTHLEQFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1-3H3", "smiles": "CC(=O)c1cc(cc(c1)C(=O)C)C(=O)C"}, {"compound_id": 3454522, "pref_name": "N-(2-METHYL-4-FLUOROPHENYL)-2-(2-METHYL-4-FLUOROPHENYLAMINO)-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "LRHIGZLYZXZICH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24F2N2O3S/c1-13-9-15(23)5-7-17(13)25-19-11-22(3,4)12-20(27)21(19)30(28,29)26-18-8-6-16(24)10-14(18)2/h5-10,25-26H,11-12H2,1-4H3", "smiles": "Cc1cc(F)ccc1NC2=C(C(=O)CC(C)(C)C2)S(=O)(=O)Nc3ccc(F)cc3C"}, {"compound_id": 3436887, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3-METHYL-4-(4''-METHOXYPHENYLHYDRAZONO)-2-PYRAZOLIN-5-ONE", "inchikey": "WZJIEZKWTWIFCL-CJLVFECKSA-N", "inchi": "InChI=1S/C18H14ClN5O2S/c1-10-16(22-21-12-4-6-13(26-2)7-5-12)17(25)24(23-10)18-20-14-8-3-11(19)9-15(14)27-18/h3-9,21H,1-2H3/b22-16+", "smiles": "COc1ccc(N\\N=C\\2/C(=NN(C2=O)c3nc4ccc(Cl)cc4s3)C)cc1"}, {"compound_id": 3455760, "pref_name": "(+/-)-REL-TERT-BUTYL((1S,3AS,6AR)-1-(5-(TERT-BUTYLDIMETHYLSILYLOXY)-2-METHOXYPHENYL)-4-(2,6-DIMETHOXYPHENOXY)HEXAHYDROFURO[3,4-C]FURAN-3A-YLOXY)DIMETHYLSILANE", "inchikey": "YFOKOFWHLHCBCA-SFHVMJAYSA-N", "inchi": "InChI=1S/C33H52O8Si2/c1-31(2,3)42(10,11)40-22-17-18-25(34-7)23(19-22)28-24-20-37-30(39-29-26(35-8)15-14-16-27(29)36-9)33(24,21-38-28)41-43(12,13)32(4,5)6/h14-19,24,28,30H,20-21H2,1-13H3/t24-,28-,30?,33-/m1/s1", "smiles": "COc1cccc(OC)c1OC2OC[C@@H]3[C@H](OC[C@]23O[Si](C)(C)C(C)(C)C)c4cc(O[Si](C)(C)C(C)(C)C)ccc4OC"}, {"compound_id": 3215211, "pref_name": "ALLYL ISOVALERATE", "inchikey": "HOMAGVUCNZNWBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3", "smiles": "CC(C)CC(=O)OCC=C"}, {"compound_id": 3448212, "pref_name": "2,2-DICHLORO-N-(1-CYCLOBUTYLETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "FCEOZNYBOQGGIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21Cl2NO/c1-4-12(9(3)13(12,14)15)11(17)16-8(2)10-6-5-7-10/h8-10H,4-7H2,1-3H3,(H,16,17)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)C2CCC2"}, {"compound_id": 3434075, "pref_name": "N-[3-CYANO-1-[2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL]-4-[(TRIFLUOROMETHYL)SULFINYL]-1H-PYRAZOL-5-YL]-1-(BETA-D-GLUCOPYRANOSYL)-1H-1,2,3-TRIAZOLE-4-METHANAMINE", "inchikey": "LRKLXTAYSOAJNQ-QXRLNHOPSA-N", "inchi": "InChI=1S/C21H17Cl2F6N7O6S/c22-9-1-7(20(24,25)26)2-10(23)13(9)36-18(17(11(3-30)33-36)43(41)21(27,28)29)31-4-8-5-35(34-32-8)19-16(40)15(39)14(38)12(6-37)42-19/h1-2,5,12,14-16,19,31,37-40H,4,6H2/t12-,14-,15+,16-,19-,43?/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(CNc3c([S+]([O-])C(F)(F)F)c(nn3c4c(Cl)cc(cc4Cl)C(F)(F)F)C#N)nn2"}, {"compound_id": 3431508, "pref_name": "3'-METHOXY-AURONE", "inchikey": "JZFAOWRFJDGUMW-GDNBJRDFSA-N", "inchi": "InChI=1S/C16H12O3/c1-18-12-6-4-5-11(9-12)10-15-16(17)13-7-2-3-8-14(13)19-15/h2-10H,1H3/b15-10-", "smiles": "COc1cccc(\\C=C\\2/Oc3ccccc3C2=O)c1"}, {"compound_id": 3449763, "pref_name": "2-(4-(3-FLUOROPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "GYRUVJQNKJYPIE-VCHYOVAHSA-N", "inchi": "InChI=1S/C16H16FNO3/c1-2-20-18-10-11-19-14-6-8-15(9-7-14)21-16-5-3-4-13(17)12-16/h3-10,12H,2,11H2,1H3/b18-10+", "smiles": "CCO\\N=C\\COc1ccc(Oc2cccc(F)c2)cc1"}, {"compound_id": 3431885, "pref_name": "TRANS-2-(4-(4-(4-AMINO-3-(4-(7-CHLOROBENZO[D]OXAZOL-2-YLAMINO)PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-1-YL)CYCLOHEXYL)PIPERAZIN-1-YL)-N,N-DIMETHYLACETAMIDE", "inchikey": "PSLCBMWJMHKRLT-YHBQERECSA-N", "inchi": "InChI=1S/C32H37ClN10O2/c1-40(2)26(44)18-41-14-16-42(17-15-41)22-10-12-23(13-11-22)43-31-27(30(34)35-19-36-31)28(39-43)20-6-8-21(9-7-20)37-32-38-25-5-3-4-24(33)29(25)45-32/h3-9,19,22-23H,10-18H2,1-2H3,(H,37,38)(H2,34,35,36)/t22-,23-", "smiles": "CN(C)C(=O)CN1CCN(CC1)[C@@H]2CC[C@H](CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)cc4)c7c(N)ncnc37"}, {"compound_id": 3443303, "pref_name": "2-[N-(4-NITROBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "UCZFERIVZGEGCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N6O4S/c26-12-11-23-7-9-24(10-8-23)18(27)13-3-2-6-20-17(13)22-19-21-16-14(25(28)29)4-1-5-15(16)30-19/h1-6,26H,7-12H2,(H,20,21,22)", "smiles": "OCCN1CCN(CC1)C(=O)c2cccnc2Nc3nc4c(cccc4s3)[N+](=O)[O-]"}, {"compound_id": 3196004, "pref_name": "NONYL STEARATE", "inchikey": "YPVZSWAJJTUWSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H54O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27(28)29-26-24-22-20-10-8-6-4-2/h3-26H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC"}, {"compound_id": 3429425, "pref_name": "2-(2-(PHENYL(PYRIDIN-2-YL)METHYLENE)HYDRAZINYL)BENZO[D]OXAZOLE ", "inchikey": "MFACIAMRCHKOFB-RELWKKBWSA-N", "inchi": "InChI=1S/C19H14N4O/c1-2-8-14(9-3-1)18(16-11-6-7-13-20-16)22-23-19-21-15-10-4-5-12-17(15)24-19/h1-13H,(H,21,23)/b22-18+", "smiles": "N(\\N=C(/c1ccccc1)\\c2ccccn2)c3oc4ccccc4n3"}, {"compound_id": 3230338, "pref_name": "DIPOTASSIUM P-[4-(2,2-DICYANOVINYL)-3-METHYL-5-OXIDO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "SMLTUACFRZBRAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N4O4S/c1-9-13(6-10(7-15)8-16)14(19)18(17-9)11-2-4-12(5-3-11)23(20,21)22/h2-6,19H,1H3,(H,20,21,22)", "smiles": "[K+].[K+].Cc1nn(c([O-])c1C=C(C#N)C#N)c2ccc(cc2)[S]([O-])(=O)=O"}, {"compound_id": 3229814, "pref_name": "N-BENZYLOXYCARBONYL-DL-3-PHENYLALANINE", "inchikey": "RRONHWAVOYADJL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)", "smiles": "OC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2"}, {"compound_id": 3195211, "pref_name": "1,2-BENZENEDIMETHANOL", "inchikey": "XMUZQOKACOLCSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c9-5-7-3-1-2-4-8(7)6-10/h1-4,9-10H,5-6H2", "smiles": "OCc1ccccc1CO"}, {"compound_id": 3210708, "pref_name": "3,4-DIMETHOXYPHENYL ISOPROPYL KETONE", "inchikey": "FGVRUUHJVIWSEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4/h5-8H,1-4H3", "smiles": "COc1c(OC)cc(cc1)C(=O)C(C)C"}, {"compound_id": 3447482, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-1-BUTYL-N-(2,4-DIFLUOROPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "SNZSMOQPFTWNJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18F5N3O2/c1-2-3-9-29-12-16(19(30)27-18-8-7-14(22)11-17(18)23)20(28-29)31-15-6-4-5-13(10-15)21(24,25)26/h4-8,10-12H,2-3,9H2,1H3,(H,27,30)", "smiles": "CCCCn1cc(C(=O)Nc2ccc(F)cc2F)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3252475, "pref_name": "3,4,5-TRIBROMOBENZENE-1,2-DICARBOXYLIC ACID", "inchikey": "QESKOPIDDXNYFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3Br3O4/c9-3-1-2(7(12)13)4(8(14)15)6(11)5(3)10/h1H,(H,12,13)(H,14,15)", "smiles": "OC(=O)c1cc(Br)c(Br)c(Br)c1C(O)=O"}, {"compound_id": 3217815, "pref_name": "2-METHYL-5-OXO-N,N-DIPROPYLOXOLANE-2-CARBOXAMIDE", "inchikey": "RDJHCPHGTDLKEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31NO/c1-5-15(6-2)10-9-14(4)13-16(7-3)18-12-8-11-17/h14-16H,5-10,12-13H2,1-4H3", "smiles": "CCC(CC)CCC(C)CC(CC)OCCC#N"}, {"compound_id": 3437710, "pref_name": "7-CHLORO-4-(4-FLUOROBENZYLIDENE)-3,4-DIHYDROBENZO[B]OXEPIN-5(2H)-ONE", "inchikey": "ZSKQGLVOEUERPX-XFXZXTDPSA-N", "inchi": "InChI=1S/C17H12ClFO2/c18-13-3-6-16-15(10-13)17(20)12(7-8-21-16)9-11-1-4-14(19)5-2-11/h1-6,9-10H,7-8H2/b12-9-", "smiles": "Fc1ccc(\\C=C/2\\CCOc3ccc(Cl)cc3C2=O)cc1"}, {"compound_id": 3254249, "pref_name": "2-HYDROXYPROPYL METHANETHIOSULFONATE", "inchikey": "CYRYBYQBGSMZMK-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H10O3S2/c1-4(5)3-8-9(2,6)7/h4-5H,3H2,1-2H3/t4-/m0/s1", "smiles": "C[C@H](O)CSS(=O)(=O)C"}, {"compound_id": 3197416, "pref_name": "1,1-DIPHENYL-1-METHOXY-3-BENZYLAMINOPROPANE", "inchikey": "DAHOFCRMBFZKDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25NO/c1-25-23(21-13-7-3-8-14-21,22-15-9-4-10-16-22)17-18-24-19-20-11-5-2-6-12-20/h2-16,24H,17-19H2,1H3", "smiles": "COC(CCNCc1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3440858, "pref_name": "[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YL-PROPYL]DICYCLOPROPYLAMINE", "inchikey": "SBBADDBFZVLNGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20Cl2N4/c18-13-1-6-16(17(19)7-13)12(8-22-11-20-10-21-22)9-23(14-2-3-14)15-4-5-15/h1,6-7,10-12,14-15H,2-5,8-9H2", "smiles": "Clc1ccc(C(CN(C2CC2)C3CC3)Cn4cncn4)c(Cl)c1"}, {"compound_id": 3456587, "pref_name": "N-(5-(4-(DIETHYLAMINO)PHENYL)-1,3,4-THIADIAZOL-2-YL)-2,6-DIMETHOXYBENZAMIDE", "inchikey": "KSEUQLIZGSEFBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O3S/c1-5-25(6-2)15-12-10-14(11-13-15)20-23-24-21(29-20)22-19(26)18-16(27-3)8-7-9-17(18)28-4/h7-13H,5-6H2,1-4H3,(H,22,24,26)", "smiles": "CCN(CC)c1ccc(cc1)c2nnc(NC(=O)c3c(OC)cccc3OC)s2"}, {"compound_id": 3450590, "pref_name": "N-(3-CHLORO-2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)PHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "VCXXVGYJVKCUCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClF2N3O5S/c1-24-9-6-10(25-2)19-13(18-9)12(21)11-7(15)4-3-5-8(11)20-26(22,23)14(16)17/h3-6,12,14,20-21H,1-2H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2c(Cl)cccc2NS(=O)(=O)C(F)F"}, {"compound_id": 3229727, "pref_name": "4-AMINOHYDRATROPIC ACID", "inchikey": "WOMVICAMAQURRN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,10H2,1H3,(H,11,12)", "smiles": "O=C(O)C(C1=CC=C(N)C=C1)C"}, {"compound_id": 2125874, "pref_name": "ATRASENTAN HYDROCHLORIDE", "inchikey": "IJFUJIFSUKPWCZ-SQMFDTLJSA-N", "inchi": "InChI=1S/C29H38N2O6.ClH/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20;/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34);1H/t23-,27-,28+;/m1./s1", "smiles": "CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.Cl"}, {"compound_id": 3442693, "pref_name": "DI-O-HEPTANOYLCURCUMIN", "inchikey": "JPGSTHKGEJVSML-MXWIWYRXSA-N", "inchi": "InChI=1S/C35H44O8/c1-5-7-9-11-13-34(38)42-30-21-17-26(23-32(30)40-3)15-19-28(36)25-29(37)20-16-27-18-22-31(33(24-27)41-4)43-35(39)14-12-10-8-6-2/h15-24H,5-14,25H2,1-4H3/b19-15+,20-16+", "smiles": "CCCCCCC(=O)Oc1ccc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CCCCCC)c(OC)c2)cc1OC"}, {"compound_id": 2126539, "pref_name": "EDOTECARIN", "inchikey": "QMVPQBFHUJZJCS-NTKFZFFISA-N", "inchi": "InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29-/m1/s1", "smiles": "O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO"}, {"compound_id": 3456107, "pref_name": "CIS-(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-STYRYLPHENYL)ACETAMIDE", "inchikey": "UWLBCXUSVTXZCJ-QMNMNIGRSA-N", "inchi": "InChI=1S/C18H18N2O2/c1-19-18(21)17(20-22-2)16-11-7-6-10-15(16)13-12-14-8-4-3-5-9-14/h3-13H,1-2H3,(H,19,21)/b13-12-,20-17+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1\\C=C/c2ccccc2"}, {"compound_id": 3439176, "pref_name": "4-(4-(2-(1H-TETRAZOL-5-YL)BENZAMIDO)BENZYL)-5-BUTYL-N-METHYL-N-PHENYL-4H-1,2,4-TRIAZOLE-3-CARBOXAMIDE", "inchikey": "HWRHHJHKGDHGQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29N9O2/c1-3-4-14-25-31-34-27(29(40)37(2)22-10-6-5-7-11-22)38(25)19-20-15-17-21(18-16-20)30-28(39)24-13-9-8-12-23(24)26-32-35-36-33-26/h5-13,15-18H,3-4,14,19H2,1-2H3,(H,30,39)(H,32,33,35,36)", "smiles": "CCCCc1nnc(C(=O)N(C)c2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3214746, "pref_name": "PENTOXAZONE", "inchikey": "JZPKLLLUDLHCEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3", "smiles": "CC(=C1C(=O)N(C(=O)O1)C2=CC(=C(C=C2F)Cl)OC3CCCC3)C"}, {"compound_id": 3446163, "pref_name": "2-(N'-BENZYLIDENE-HYDRAZINO)-3-(3-METHOXYPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "OFQZZRKHMFGJKD-HAHDFKILSA-N", "inchi": "InChI=1S/C22H18N4O2/c1-28-18-11-7-10-17(14-18)26-21(27)19-12-5-6-13-20(19)24-22(26)25-23-15-16-8-3-2-4-9-16/h2-15H,1H3,(H,24,25)/b23-15-", "smiles": "COc1cccc(c1)N2C(=Nc3ccccc3C2=O)N\\N=C/c4ccccc4"}, {"compound_id": 3442617, "pref_name": "4-{[(1R,4S,5R,8R,9S,12R,13R)-9-BROMO-1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.0^{4,13}.0^{8,13}]HEXADECAN-10-YL]AMINO}-2-[(4-PHENYLPIPERAZIN-1-YL)METHYL]PHENOL", "inchikey": "SOJJASOXCVABCW-PVUPVQLLSA-N", "inchi": "InChI=1S/C32H42BrN3O5/c1-21-9-12-27-31(3,33)28(38-29-32(27)25(21)13-14-30(2,39-29)40-41-32)34-23-10-11-26(37)22(19-23)20-35-15-17-36(18-16-35)24-7-5-4-6-8-24/h4-8,10-11,19,21,25,27-29,34,37H,9,12-18,20H2,1-3H3/t21-,25+,27+,28?,29-,30-,31+,32-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@](C)(Br)C(Nc3ccc(O)c(CN4CCN(CC4)c5ccccc5)c3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3205943, "pref_name": "3,5-DIAMINOBENZYL ALCOHOL DIHYDROCHLORIDE", "inchikey": "JPEQTVYJBMDSFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O.2ClH/c8-6-1-5(4-10)2-7(9)3-6;;/h1-3,10H,4,8-9H2;2*1H", "smiles": "Cl.Cl.OCC=1C=C(N)C=C(N)C1"}, {"compound_id": 3204515, "pref_name": "DIISODECYL AZELAATE", "inchikey": "WLLCYXDFVBWGBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H56O4/c1-26(2)20-14-8-6-12-18-24-32-28(30)22-16-10-5-11-17-23-29(31)33-25-19-13-7-9-15-21-27(3)4/h26-27H,5-25H2,1-4H3", "smiles": "CC(C)CCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC(C)C"}, {"compound_id": 3431558, "pref_name": "4-CHLORO-2-(4-CHLOROPHENYLCARBAMOYL)PHENYL DECYLCARBAMATE ", "inchikey": "MUJJUIGTYZEXQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30Cl2N2O3/c1-2-3-4-5-6-7-8-9-16-27-24(30)31-22-15-12-19(26)17-21(22)23(29)28-20-13-10-18(25)11-14-20/h10-15,17H,2-9,16H2,1H3,(H,27,30)(H,28,29)", "smiles": "CCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3244858, "pref_name": "BUTANOIC ACID, 3,7-DIMETHYL-7-OCTEN-1-YL ESTER", "inchikey": "PYGYQOOIXMJQOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3", "smiles": "CCCC(=O)OCCC(C)CCCC(C)=C"}, {"compound_id": 3234179, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-3-[2-[4'-[2-(2,4-", "inchikey": "VDHMAZJFNKQWDL-STCWCJICSA-N", "inchi": "InChI=1S/C36H31N9O7S2/c1-19-14-21(8-11-27(19)41-43-29-13-10-24(37)18-26(29)38)22-9-12-28(20(2)15-22)42-44-34-30(53(47,48)49)16-23-17-31(54(50,51)52)35(36(46)32(23)33(34)39)45-40-25-6-4-3-5-7-25/h3-18,35H,37-39H2,1-2H3,(H,47,48,49)(H,50,51,52)/b43-41?,44-42?,45-40+", "smiles": "[Na+].[Na+].Cc1cc(ccc1N=Nc2ccc(N)cc2N)c3ccc(N=Nc4c(N)c5C(=O)C(=N/Nc6ccccc6)/C(=Cc5cc4[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(C)c3"}, {"compound_id": 3456591, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)-6-(ETHYLTHIO)BENZOIC ACID", "inchikey": "YWKALUXDFVQTEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O4S2/c1-4-22-9-6-5-7-10(13(9)14(18)19)23-15-16-11(20-2)8-12(17-15)21-3/h5-8H,4H2,1-3H3,(H,18,19)", "smiles": "CCSc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O"}, {"compound_id": 3230930, "pref_name": "1,3,4,8-TETRACHLORODIBENZOFURAN", "inchikey": "XWKRJSMNDOXIHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-2-9-6(3-5)10-7(14)4-8(15)11(16)12(10)17-9/h1-4H", "smiles": "ClC1=CC=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3C2=C1"}, {"compound_id": 3455384, "pref_name": "N-(2,5-DIMETHYL-4-(1,1,2,2-TETRAFLUOROETHYLSULFINYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "GYQHXXAGKKBNGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F6N2O3S/c1-8-7-13(30(29)18(23,24)16(21)22)9(2)6-12(8)25-17(28)26-15(27)14-10(19)4-3-5-11(14)20/h3-7,16H,1-2H3,(H2,25,26,27,28)", "smiles": "Cc1cc([S+]([O-])C(F)(F)C(F)F)c(C)cc1NC(=O)NC(=O)c2c(F)cccc2F"}, {"compound_id": 3439825, "pref_name": "N-(3-((E)-3-(3-BROMO-2,4,6-TRIMETHOXYPHENYL)ACRYLOYL)PHENYL)-2-FLUOROBENZAMIDE", "inchikey": "NZOWIYNBLLGCQS-VAWYXSNFSA-N", "inchi": "InChI=1S/C25H21BrFNO5/c1-31-21-14-22(32-2)23(26)24(33-3)18(21)11-12-20(29)15-7-6-8-16(13-15)28-25(30)17-9-4-5-10-19(17)27/h4-14H,1-3H3,(H,28,30)/b12-11+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2cccc(NC(=O)c3ccccc3F)c2)c(OC)c1Br"}, {"compound_id": 3447486, "pref_name": "N-(3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1-METHYL-1H-PYRAZOL-4-YL)-2,4-DIFLUOROBENZAMIDE", "inchikey": "CFWOEJUJFNPHIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F5N3O2/c1-27-9-16(25-17(28)14-6-5-13(20)8-15(14)21)18(26-27)29-10-11-3-2-4-12(7-11)19(22,23)24/h2-9H,10H2,1H3,(H,25,28)", "smiles": "Cn1cc(NC(=O)c2ccc(F)cc2F)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3450613, "pref_name": "(4,6-DIMETHOXYPYRIMIDIN-2-YL)(2-(TRIFLUOROMETHYLSULFONAMIDO)PHENYL)METHYL ACETATE", "inchikey": "QRTQHKHYUIGZOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16F3N3O6S/c1-9(23)28-14(15-20-12(26-2)8-13(21-15)27-3)10-6-4-5-7-11(10)22-29(24,25)16(17,18)19/h4-8,14,22H,1-3H3", "smiles": "COc1cc(OC)nc(n1)C(OC(=O)C)c2ccccc2NS(=O)(=O)C(F)(F)F"}, {"compound_id": 3442231, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "AUWIDQVEQHDWAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClF3N3/c1-12-10-18(15-4-3-5-16(11-15)20(22,23)24)19(27-26-12)25-13(2)14-6-8-17(21)9-7-14/h3-11,13H,1-2H3,(H,25,27)", "smiles": "CC(Nc1nnc(C)cc1c2cccc(c2)C(F)(F)F)c3ccc(Cl)cc3"}, {"compound_id": 2123048, "pref_name": "ASCORBIC ACID", "inchikey": "CIWBSHSKHKDKBQ-JLAZNSOCSA-N", "inchi": "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1", "smiles": "O=C1O[C@H]([C@@H](O)CO)C(O)=C1O"}, {"compound_id": 3228389, "pref_name": "CARZENIDE", "inchikey": "UCAGLBKTLXCODC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)", "smiles": "NS(=O)(=O)c1ccc(cc1)C(=O)O"}, {"compound_id": 3438242, "pref_name": "1-(2-FURYL)-3-(3-HYDROXY-4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "OARKTGYZPUYUPO-GQCTYLIASA-N", "inchi": "InChI=1S/C14H12O4/c1-17-13-7-5-10(9-12(13)16)4-6-11(15)14-3-2-8-18-14/h2-9,16H,1H3/b6-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2occc2)cc1O"}, {"compound_id": 3458227, "pref_name": "1-(2,4-DICHLOROPHENYL)-4-FLUORO-5-(4-METHOXYPHENYL)-N-(PIPERIDIN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE", "inchikey": "SKFVVHBSUDLZAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21Cl2FN4O2/c1-31-16-8-5-14(6-9-16)21-19(25)20(22(30)27-28-11-3-2-4-12-28)26-29(21)18-10-7-15(23)13-17(18)24/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)", "smiles": "COc1ccc(cc1)c2c(F)c(nn2c3ccc(Cl)cc3Cl)C(=O)NN4CCCCC4"}, {"compound_id": 3253891, "pref_name": "CETABEN", "inchikey": "QXWKHSSBFQDQPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-24-22-18-16-21(17-19-22)23(25)26/h16-19,24H,2-15,20H2,1H3,(H,25,26)", "smiles": "CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)O"}, {"compound_id": 3455211, "pref_name": "N,4-DIMETHYL-6-(METHYLAMINO)-1,3,5-TRIAZINE-2-CARBOXAMIDE", "inchikey": "FWKJCKSTKDVAEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N5O/c1-4-10-5(6(13)8-2)12-7(9-3)11-4/h1-3H3,(H,8,13)(H,9,10,11,12)", "smiles": "CNC(=O)c1nc(C)nc(NC)n1"}, {"compound_id": 3444518, "pref_name": "4-{3-[5-(4-CHLOROPHENYL)-1-(6-CHLOROPYRIDAZIN-3-YL)-1H-PYRAZOL-3-YL]PROPANOYL}PIPERIDINE", "inchikey": "TYRZKBDPHQDJKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21Cl2N5O/c22-16-6-4-15(5-7-16)18-14-17(8-11-21(29)27-12-2-1-3-13-27)26-28(18)20-10-9-19(23)24-25-20/h4-7,9-10,14H,1-3,8,11-13H2", "smiles": "Clc1ccc(cc1)c2cc(CCC(=O)N3CCCCC3)nn2c4ccc(Cl)nn4"}, {"compound_id": 3195244, "pref_name": "2,6-DIMETHYLHEPT-3-ENE", "inchikey": "KDISTZUHDQPXDE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18/c1-8(2)6-5-7-9(3)4/h5-6,8-9H,7H2,1-4H3", "smiles": "C(=CC(C)C)CC(C)C"}, {"compound_id": 3210308, "pref_name": "TRISODIUM 4-AMINO-3-[(2,5-DICHLORO-4-SULPHONATOPHENYL)AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "WLQCJIXCRMORLE-UHFFFAOYSA-K", "inchi": "InChI=1/C22H15Cl2N5O10S3.3Na/c23-12-9-15(40(31,32)33)13(24)8-14(12)27-28-20-16(41(34,35)36)6-10-7-17(42(37,38)39)21(22(30)18(10)19(20)25)29-26-11-4-2-1-3-5-11;;;/h1-9,30H,25H2,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(Cl)C(N=NC=2C(N)=C3C(C=C(C(N=NC=4C=CC=CC4)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])=CC1Cl"}, {"compound_id": 3205899, "pref_name": "4-FLUOROPHENYL CHLOROFORMATE", "inchikey": "MSBGPEACXKBQSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClFO2/c8-7(10)11-6-3-1-5(9)2-4-6/h1-4H", "smiles": "Fc1ccc(OC(Cl)=O)cc1"}, {"compound_id": 3431815, "pref_name": "2-METHOXY-4-VINYLPHENOL", "inchikey": "YOMSJEATGXXYPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3", "smiles": "COc1cc(C=C)ccc1O"}, {"compound_id": 3231054, "pref_name": "1,4-PHENYLENE DIACRYLATE", "inchikey": "JMMVHMOAIMOMOF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10O4/c1-3-11(13)15-9-5-7-10(8-6-9)16-12(14)4-2/h3-8H,1-2H2", "smiles": "O=C(OC1=CC=C(OC(=O)C=C)C=C1)C=C"}, {"compound_id": 2128371, "pref_name": "TASELISIB", "inchikey": "BEUQXVWXFDOSAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)", "smiles": "Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1"}, {"compound_id": 3244057, "pref_name": "3,3'-DIMETHYLBISPHENOL A", "inchikey": "YMTYZTXUZLQUSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3", "smiles": "Oc1ccc(cc1C)C(c1ccc(c(c1)C)O)(C)C"}, {"compound_id": 2127568, "pref_name": "NORTRIPTYLINE", "inchikey": "PHVGLTMQBUFIQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3", "smiles": "CNCCC=C1c2ccccc2CCc2ccccc21"}, {"compound_id": 3438696, "pref_name": "1-(1-CARBOXY-2-METHYLPROPYL)-6,8-DIFLUORO-7-(4-METHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "RPVVCNHKIYUVOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23F2N3O5/c1-10(2)15(20(29)30)25-9-12(19(27)28)18(26)11-8-13(21)17(14(22)16(11)25)24-6-4-23(3)5-7-24/h8-10,15H,4-7H2,1-3H3,(H,27,28)(H,29,30)", "smiles": "CC(C)C(N1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c12)C(=O)O"}, {"compound_id": 3247527, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-[(4-HYDROXYPHENYL)THIO]-", "inchikey": "NZRGKQQMKNRNLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO4S/c21-18-15(26-11-7-5-10(22)6-8-11)9-14(23)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,22-23H,21H2", "smiles": "Nc1c(Sc2ccc(O)cc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 2124491, "pref_name": "LINAGLIPTIN", "inchikey": "LTXREWYXXSTFRX-QGZVFWFLSA-N", "inchi": "InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1", "smiles": "CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C"}, {"compound_id": 3215731, "pref_name": "3-MERCAPTODECANAL", "inchikey": "DLYFTLLHGRPIFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20OS/c1-2-3-4-5-6-7-10(12)8-9-11/h9-10,12H,2-8H2,1H3", "smiles": "CCCCCCCC(S)CC=O"}, {"compound_id": 3437396, "pref_name": "2-(8-METHYL-4-OXO-3-(2,3,4-TRIMETHOXYBENZYLIDENE)-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "XAEQVZRXDJZHLF-XNTDXEJSSA-N", "inchi": "InChI=1S/C22H23NO6/c1-13-6-5-7-16-19(13)23(12-18(24)25)11-15(20(16)26)10-14-8-9-17(27-2)22(29-4)21(14)28-3/h5-10H,11-12H2,1-4H3,(H,24,25)/b15-10+", "smiles": "COc1ccc(\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O)c(OC)c1OC"}, {"compound_id": 3223346, "pref_name": "ETHANONE, 1-(4-BUTYLPHENYL)-", "inchikey": "MQESVSITPLILCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-9H,3-5H2,1-2H3", "smiles": "CCCCc1ccc(cc1)C(=O)C"}, {"compound_id": 3196462, "pref_name": "3-ETHYLHEXAHYDRO-1-METHYL-2H-AZEPIN-2-ONE", "inchikey": "TWJZVJYUCAHEGB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NO/c1-3-8-6-4-5-7-10(2)9(8)11/h8H,3-7H2,1-2H3", "smiles": "O=C1N(C)CCCCC1CC"}, {"compound_id": 2125557, "pref_name": "UMECLIDINIUM BROMIDE", "inchikey": "PEJHHXHHNGORMP-UHFFFAOYSA-M", "inchi": "InChI=1S/C29H34NO2.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;/h1-15,31H,16-24H2;1H/q+1;/p-1", "smiles": "OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]"}, {"compound_id": 3212379, "pref_name": "UROPORPHYRIN III", "inchikey": "VZVFNUAIRVUCEW-UJJXFSCMSA-N", "inchi": "InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-", "smiles": "OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=CC4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4N=C(C=C1/N2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O"}, {"compound_id": 3234495, "pref_name": "5-ETHYL-4-(2-PHENOXYETHYL)-2-(3-HYDROXYPROPYL)-2H-1,2,4-TRIAZOL-3(4H)-ONE", "inchikey": "CKTZILJMZWVYIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O3/c1-2-14-16-18(9-6-11-19)15(20)17(14)10-12-21-13-7-4-3-5-8-13/h3-5,7-8,19H,2,6,9-12H2,1H3", "smiles": "CCc1nn(CCCO)c(=O)n1CCOc1ccccc1"}, {"compound_id": 3454308, "pref_name": "METHYL 6-(5-(METHYLTHIOMETHYL)-2-THIOXOIMIDAZOLIDIN-4-YL)HEXANOATE", "inchikey": "BKPXTIAFSUPAOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N2O2S2/c1-16-11(15)7-5-3-4-6-9-10(8-18-2)14-12(17)13-9/h9-10H,3-8H2,1-2H3,(H2,13,14,17)", "smiles": "COC(=O)CCCCCC1NC(=S)NC1CSC"}, {"compound_id": 3255192, "pref_name": "7-METHYL-2H-1,5-BENZODIOXEPIN-3(4H)-ONE", "inchikey": "SWUIQEBPZIHZQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3", "smiles": "Cc1ccc2OCC(=O)COc2c1"}, {"compound_id": 3204000, "pref_name": "2-ETHYL-4-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)-2-BUTENAL", "inchikey": "RJTHDCSHVMQKDQ-KPKJPENVSA-N", "inchi": "InChI=1S/C14H22O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,10,13H,5,8-9H2,1-4H3/b12-7+", "smiles": "CCC(C=O)=C/CC1CC=C(C)C1(C)C"}, {"compound_id": 3435867, "pref_name": "[19F]-HALOPERIDOL", "inchikey": "LNEPOXFFQSENCJ-YXZYFPPPSA-N", "inchi": "InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2/i23+0", "smiles": "OC1(CCN(CCCC(=O)c2ccc([19F])cc2)CC1)c3ccc(Cl)cc3"}, {"compound_id": 3432370, "pref_name": "1-[3-(FURAN-2-YL)-4,5-DIHYDRO-5-(2,4,5-TRIMETHOXYPHENYL)-PYRAZOL-1-YL]ETHANONE ", "inchikey": "MJAWKFKVVISHQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O5/c1-11(21)20-14(9-13(19-20)15-6-5-7-25-15)12-8-17(23-3)18(24-4)10-16(12)22-2/h5-8,10,14H,9H2,1-4H3", "smiles": "COc1cc(OC)c(cc1OC)C2CC(=NN2C(=O)C)c3occc3"}, {"compound_id": 3257725, "pref_name": "QUINO[2,3-B]ACRIDINE-7,14-DIONE, 2-[(1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)METHYL]-5,12-DIHYDRO-", "inchikey": "SJIQTGOBEGYKSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H17N3O4/c33-26-18-7-3-4-8-22(18)30-24-13-21-25(12-20(24)26)31-23-10-9-15(11-19(23)27(21)34)14-32-28(35)16-5-1-2-6-17(16)29(32)36/h1-13H,14H2,(H,30,33)(H,31,34)", "smiles": "O=C1N(Cc2cc3c([nH]c4cc5c([nH]c6c(cccc6)c5=O)cc4c3=O)cc2)C(=O)c2ccccc12"}, {"compound_id": 3435507, "pref_name": "N'-TERT-BUTYL-N'-(2-METHOXYBENZOYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "RQWBAQGGSLGIBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O3S/c1-10-13(24-19-17-10)14(21)18-20(16(2,3)4)15(22)11-8-6-7-9-12(11)23-5/h6-9H,1-5H3,(H,18,21)", "smiles": "COc1ccccc1C(=O)N(NC(=O)c2snnc2C)C(C)(C)C"}, {"compound_id": 3444994, "pref_name": "(E)-3,4-DIBROMO-1-(4-(3-(4-HYDROXYPHENYL)ACRYLOYL)PHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "RAEDLHQYDXGMSG-XCVCLJGOSA-N", "inchi": "InChI=1S/C19H11Br2NO4/c20-16-17(21)19(26)22(18(16)25)13-6-4-12(5-7-13)15(24)10-3-11-1-8-14(23)9-2-11/h1-10,23H/b10-3+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2ccc(cc2)N3C(=O)C(=C(Br)C3=O)Br)cc1"}, {"compound_id": 3455563, "pref_name": "2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)-N-(2-(PROP-2-YNYLOXY)ETHYL)ACETAMIDE", "inchikey": "ROUKGWWWPOVOGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17(14(2)3)15-8-6-5-7-9-15/h1,5-9H,10-13H2,2-3H3", "smiles": "CC(=C(N(CCOCC#C)C(=O)CCl)c1ccccc1)C"}, {"compound_id": 3226149, "pref_name": "LANTADENE D", "inchikey": "JJOWBVSGDGLUKQ-SBFMVFAKSA-N", "inchi": "InChI=1S/C34H52O5/c1-20(2)27(36)39-26-19-29(3,4)18-22-21-10-11-24-31(7)14-13-25(35)30(5,6)23(31)12-15-33(24,9)32(21,8)16-17-34(22,26)28(37)38/h10,20,22-24,26H,11-19H2,1-9H3,(H,37,38)/t22-,23-,24+,26+,31-,32+,33+,34-/m0/s1", "smiles": "CC(C)C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C"}, {"compound_id": 3458981, "pref_name": "3-(4-BROMO-2-FLUOROBENZYLSULFONYL)-N-(4-FLUOROBENZYLIDENE)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "OYCQBQKUVUCARI-NSKAYECMSA-N", "inchi": "InChI=1S/C22H18BrF2N5O2S2/c1-13(2)19-11-33-21(27-19)20-28-29-22(30(20)26-10-14-3-7-17(24)8-4-14)34(31,32)12-15-5-6-16(23)9-18(15)25/h3-11,13H,12H2,1-2H3/b26-10+", "smiles": "CC(C)c1csc(n1)c2nnc(n2\\N=C\\c3ccc(F)cc3)S(=O)(=O)Cc4ccc(Br)cc4F"}, {"compound_id": 3244778, "pref_name": "ENGLITAZONE", "inchikey": "MVDXXGIBARMXSA-SJLPKXTDSA-N", "inchi": "InChI=1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)/t16-,18-/m1/s1", "smiles": "O=C1NC(=O)[C@@H](Cc2ccc3c(c2)CC[C@H](Cc2ccccc2)O3)S1"}, {"compound_id": 3244135, "pref_name": "2-(DICHLOROMETHYL)PYRIDINE", "inchikey": "FOXDMOFYUBDIFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2N/c7-6(8)5-3-1-2-4-9-5/h1-4,6H", "smiles": "ClC(Cl)c1ccccn1"}, {"compound_id": 3213954, "pref_name": "HEPTADECYL ACRYLATE", "inchikey": "KVILQFSLJDTWPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(21)4-2/h4H,2-3,5-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3428761, "pref_name": "2-METHOXY-5-(3,4,5-TRIMETHOXY-PHENOXY)-PHENOL ", "inchikey": "OJRSPUQFMNDPAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O6/c1-18-13-6-5-10(7-12(13)17)22-11-8-14(19-2)16(21-4)15(9-11)20-3/h5-9,17H,1-4H3", "smiles": "COc1ccc(Oc2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3436139, "pref_name": "1-(4-CHLOROPHENYL)-3-(2,4-DIFLUOROPHENYL)PROPANE-1,3-DIONE", "inchikey": "WWHRLIBAEQPPKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClF2O2/c16-10-3-1-9(2-4-10)14(19)8-15(20)12-6-5-11(17)7-13(12)18/h1-7H,8H2", "smiles": "Fc1ccc(C(=O)CC(=O)c2ccc(Cl)cc2)c(F)c1"}, {"compound_id": 3455197, "pref_name": "N-((3,5-DICHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENYL)(2,2,2-TRIFLUOROETHYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "HPEHUNWOUMQPLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H10Cl3F8N3O3/c23-11-5-10(6-12(24)17(11)39-19-13(25)4-9(7-34-19)22(31,32)33)36(8-21(28,29)30)20(38)35-18(37)16-14(26)2-1-3-15(16)27/h1-7H,8H2,(H,35,37,38)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(CC(F)(F)F)c2cc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c(Cl)c2"}, {"compound_id": 3432524, "pref_name": "MOLINATE", "inchikey": "DEDOPGXGGQYYMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3", "smiles": "CCSC(=O)N1CCCCCC1"}, {"compound_id": 2323725, "pref_name": "VORASIDENIB", "inchikey": "QCZAWDGAVJMPTA-RNFRBKRXSA-N", "inchi": "InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1", "smiles": "C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F"}, {"compound_id": 3452909, "pref_name": "2-[3-(4-BROMOPHENYL)-5-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]-5-(4-METHOXYBENZYLIDENE)-1,3-THIAZOL-4(5H)-ONE", "inchikey": "SUKXUXPHSKGOOJ-ZVHZXABRSA-N", "inchi": "InChI=1S/C26H19BrClN3O2S/c1-33-21-12-2-16(3-13-21)14-24-25(32)29-26(34-24)31-23(18-6-10-20(28)11-7-18)15-22(30-31)17-4-8-19(27)9-5-17/h2-14,23H,15H2,1H3/b24-14+", "smiles": "COc1ccc(\\C=C/2\\SC(=NC2=O)N3N=C(CC3c4ccc(Cl)cc4)c5ccc(Br)cc5)cc1"}, {"compound_id": 3211471, "pref_name": "SR 140333", "inchikey": "RPDFDSQFBCJTDY-GAQXSTBRSA-N", "inchi": "InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1", "smiles": "[Cl-].CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]34CCC(CC3)(CC4)c5ccccc5)(C2)c6ccc(Cl)c(Cl)c6)c1;CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]34CCC(CC3)(CC4)c5ccccc5)(C2)c6ccc(Cl)c(Cl)c6)c1.[O-][S](=O)(=O)c7ccccc7"}, {"compound_id": 3217356, "pref_name": "2-(2-(HEXADECYLOXY)ETHOXY)ETHANOL", "inchikey": "NMSBTWLFBGNKON-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCOCCOCCO"}, {"compound_id": 3452214, "pref_name": "N-(3,4-DIFLUOROPHENYL)-2-[(S)-1-[(R)-2-[(N-HYDROXYFORMAMIDO)METHYL]HEXANAMIDO]-2-METHYLPROPYL]OXAZOLE-4-CARBOXAMIDE", "inchikey": "AIUQXNCJDPQOBV-KUHUBIRLSA-N", "inchi": "InChI=1S/C22H28F2N4O5/c1-4-5-6-14(10-28(32)12-29)20(30)27-19(13(2)3)22-26-18(11-33-22)21(31)25-15-7-8-16(23)17(24)9-15/h7-9,11-14,19,32H,4-6,10H2,1-3H3,(H,25,31)(H,27,30)/t14-,19+/m1/s1", "smiles": "CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)c1occ(n1)C(=O)Nc2ccc(F)c(F)c2"}, {"compound_id": 3193806, "pref_name": "TRIMETHYL-3-((PERFLUOROHEXYL)ETHYLSULFONYL)AMINOPROPYLAMMONIUM IODIDE", "inchikey": "VZOYHPPUGXMIFV-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H20F13N2O2S/c1-29(2,3)7-4-6-28-32(30,31)8-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h28H,4-8H2,1-3H3/q+1", "smiles": "[I-].[H]N(CCC[N+](C)(C)C)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3246065, "pref_name": "BENZYLMORPHINE", "inchikey": "RDJGWRFTDZZXSM-RNWLQCGYSA-N", "inchi": "InChI=1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17-,18+,19-,23-,24-/m0/s1", "smiles": "CN1CC[C@]23[C@H]4Oc5c(OCc6ccccc6)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35"}, {"compound_id": 3443130, "pref_name": "2-(3'-PHENYL-SYDNON-4'-YLIDENE)-5-METHYL-[1,3,4]-THIADIAZOL-2-YL-AMINE", "inchikey": "KWPMCHLJZDKLKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N5O2S/c1-8-14-15-12(20-8)13-7-10-11(18)19-16-17(10)9-5-3-2-4-6-9/h2-7H,1H3", "smiles": "Cc1nnc(\\N=C\\c2c([O-])on[n+]2c3ccccc3)s1"}, {"compound_id": 3221858, "pref_name": "6,6-DIMETHYLBICYCLO[3.1.1]HEPTANE-2-METHANOL", "inchikey": "LDWAIHWGMRVEFR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3", "smiles": "OCC1CCC2CC1C2(C)C"}, {"compound_id": 3256441, "pref_name": "1-ACETYL-5-[2-(METHYLTHIO)ETHYL]-3-PHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "MRYWQGMOWDVQGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16N2O3S/c1-10(17)15-12(8-9-20-2)13(18)16(14(15)19)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3", "smiles": "O=C1N(C=2C=CC=CC2)C(=O)C(N1C(=O)C)CCSC"}, {"compound_id": 3444490, "pref_name": "4-(3-OXO-3-((TRIFLUOROMETHYL)(5-(N-(4-(TRIFLUOROMETHYLSULFONYL)PHENYL)SULFAMOYL)NAPHTHALEN-1-YL)AMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "GVTZBUOSOXEDLX-MHWRWJLKSA-N", "inchi": "InChI=1S/C31H22F6N2O9S2/c1-18(40)47-26-15-9-20(17-27(26)48-19(2)41)10-16-29(42)39(30(32,33)34)25-7-3-6-24-23(25)5-4-8-28(24)50(45,46)38-21-11-13-22(14-12-21)49(43,44)31(35,36)37/h3-17,38H,1-2H3/b16-10+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)N(c2cccc3c(cccc23)S(=O)(=O)Nc4ccc(cc4)S(=O)(=O)C(F)(F)F)C(F)(F)F)cc1OC(=O)C"}, {"compound_id": 3213208, "pref_name": "4-ISOBUTYLIDENAMINO-6-TERT-BUTYL-3-METHYLTHIO-1,2,4-TRIAZIN-5-ONE", "inchikey": "MZTLOILRKLUURT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20N4OS/c1-8(2)7-13-16-10(17)9(12(3,4)5)14-15-11(16)18-6/h7-8H,1-6H3", "smiles": "CSC1=NN=C(C(=O)N1N=CC(C)C)C(C)(C)C"}, {"compound_id": 3210807, "pref_name": "2-BROMO-4-(TRIFLUOROMETHYL)BENZONITRILE", "inchikey": "YQDJZASWOJHHGY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H3BrF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H", "smiles": "N#CC1=CC=C(C=C1Br)C(F)(F)F"}, {"compound_id": 3210342, "pref_name": "2-ETHYLHEXYL HEXANOATE", "inchikey": "QRNFTMKPBPCPJO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-4-7-9-11-14(15)16-12-13(6-3)10-8-5-2/h13H,4-12H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CCCCC"}, {"compound_id": 3232352, "pref_name": "BENZENEMETHANOL, ALPHA-METHYL-, (R)-", "inchikey": "WAPNOHKVXSQRPX-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1", "smiles": "C[C@@H](O)c1ccccc1"}, {"compound_id": 3215083, "pref_name": "HYDROCINNAMIC ACID, 3,4-(METHYLENEDIOXY)-", "inchikey": "UIYJGLLTSVRSBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)", "smiles": "OC(=O)CCc1ccc2OCOc2c1"}, {"compound_id": 3193635, "pref_name": "METHYL N-(3-METHOXY-3-OXOPROPYL)-N-(2-(4-METHOXYPHENYL)ETHYL)-BETA-ALANINATE", "inchikey": "JUYUUZVXPTVXKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO5/c1-21-15-6-4-14(5-7-15)8-11-18(12-9-16(19)22-2)13-10-17(20)23-3/h4-7H,8-13H2,1-3H3", "smiles": "COC(=O)CCN(CCC(=O)OC)CCc1ccc(OC)cc1"}, {"compound_id": 3239043, "pref_name": "CARBAMIC ACID, (HYDROXYMETHYL)-, 2-(1-METHYLETHOXY)ETHYL ESTER", "inchikey": "IPTFXTZKPZNVFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO4/c1-6(2)11-3-4-12-7(10)8-5-9/h6,9H,3-5H2,1-2H3,(H,8,10)", "smiles": "CC(C)OCCOC(=O)NCO"}, {"compound_id": 3227034, "pref_name": "BENEXATE", "inchikey": "IAXUQWSLRKIRFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O4/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17/h1-9,16,18H,10-15H2,(H4,24,25,26)", "smiles": "NC(N)=NCC1CCC(CC1)C(=O)Oc2ccccc2C(=O)OCc3ccccc3"}, {"compound_id": 3451773, "pref_name": "1-(2-AMINOPHENYL)-3-(4-BROMOPHENYL)PROP-2-EN-1-ONE", "inchikey": "NMOXITNREZLEOS-JXMROGBWSA-N", "inchi": "InChI=1S/C15H12BrNO/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10H,17H2/b10-7+", "smiles": "Nc1ccccc1C(=O)\\C=C\\c2ccc(Br)cc2"}, {"compound_id": 3210445, "pref_name": "ALPHAXALONE", "inchikey": "DUHUCHOQIDJXAT-OLVMNOGESA-N", "inchi": "InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C"}, {"compound_id": 2322338, "pref_name": "COLENEURAMIDE", "inchikey": "CHMRTBYTCBDIRG-JQZMMWJVSA-N", "inchi": "InChI=1S/C39H68N2O8/c1-22(2)9-8-10-23(3)28-13-14-29-27-12-11-25-19-26(15-17-37(25,5)30(27)16-18-38(28,29)6)41-36(47)39(48-7)20-31(44)33(40-24(4)43)35(49-39)34(46)32(45)21-42/h22-23,25-35,42,44-46H,8-21H2,1-7H3,(H,40,43)(H,41,47)/t23-,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,37+,38-,39-/m1/s1", "smiles": "CO[C@]1(C(=O)N[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]43)C2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1"}, {"compound_id": 3262096, "pref_name": "8-QUINOLINOL, 7-BROMO-5-CHLORO-", "inchikey": "ADJQQSUBKRASQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5BrClNO/c10-6-4-7(11)5-2-1-3-12-8(5)9(6)13/h1-4,13H", "smiles": "Oc1c(Br)cc(Cl)c2cccnc12"}, {"compound_id": 3243919, "pref_name": "4- ( 1-ADAMANTYL ) PHENOL", "inchikey": "KZMYFIUFUAOZHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20O/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13,17H,5-10H2", "smiles": "Oc1ccc(cc1)C23CC4CC(CC(C4)C2)C3"}, {"compound_id": 3200951, "pref_name": "PROPANEDINITRILE, [3-(DIHEXYLAMINO)-2-PROPENYLIDENE]-", "inchikey": "UKMOTPPGNSDWRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29N3/c1-3-5-7-9-13-21(14-10-8-6-4-2)15-11-12-18(16-19)17-20/h11-12,15H,3-10,13-14H2,1-2H3/b15-11+", "smiles": "CCCCCCN(CCCCCC)/C=C/C=C(C#N)C#N"}, {"compound_id": 3238267, "pref_name": "2,3-DIBROMOSUCCINIC ACID", "inchikey": "FJWGRXKOBIVTFA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)", "smiles": "O=C(O)C(Br)C(Br)C(=O)O"}, {"compound_id": 3200861, "pref_name": "CLINOPTILOLITE", "inchikey": "GNZFIUVUUCHTAF-UHFFFAOYSA-N", "inchi": "InChI=1S/Al.Ca.K.Na.3H2O.H4Si.7H/h;;;;3*1H2;1H4;;;;;;;", "smiles": "O.O.O.[NaH].[AlH3].[SiH4].[KH].[CaH2]"}, {"compound_id": 3441725, "pref_name": "METHYL 2-[3-METHYL-(2-FLUORO-4-CHLORO-5-ETHYLSULFONAMIDEPHENYL)-4,5-DIHYDRO-5-OXO-1H-1,2,4-TRIAZOL-4-YL]METHYLPHENYL-2-(E)-METHOXYIMINOACETATE", "inchikey": "HWWUBTQWUGDUBI-LHLOQNFPSA-N", "inchi": "InChI=1S/C22H23ClFN5O6S/c1-5-36(32,33)27-18-11-19(17(24)10-16(18)23)29-22(31)28(13(2)25-29)12-14-8-6-7-9-15(14)20(26-35-4)21(30)34-3/h6-11,27H,5,12H2,1-4H3/b26-20+", "smiles": "CCS(=O)(=O)Nc1cc(N2N=C(C)N(Cc3ccccc3\\C(=N/OC)\\C(=O)OC)C2=O)c(F)cc1Cl"}, {"compound_id": 3236457, "pref_name": "2-UNDECYNOIC ACID, ETHYL ESTER", "inchikey": "WVNHQHYIPXYFQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-10H2,1-2H3", "smiles": "CCCCCCCCC#CC(=O)OCC"}, {"compound_id": 2320396, "pref_name": "6-O-BENZYLGUANINE", "inchikey": "KRWMERLEINMZFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)", "smiles": "Nc1nc(OCc2ccccc2)c2nc[nH]c2n1"}, {"compound_id": 3202850, "pref_name": "BROMOFORM", "inchikey": "DIKBFYAXUHHXCS-UHFFFAOYSA-N", "inchi": "InChI=1S/CHBr3/c2-1(3)4/h1H", "smiles": "BrC(Br)Br"}, {"compound_id": 3435271, "pref_name": "5-PHENYL-3-(PHENYLDISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "PDXQUAIVDMLLSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3S2/c1-3-7-11(8-4-1)13-15-14(17-16-13)19-18-12-9-5-2-6-10-12/h1-10H,(H,15,16,17)", "smiles": "S(Sc1n[nH]c(n1)c2ccccc2)c3ccccc3"}, {"compound_id": 3218829, "pref_name": "3-HYDROXY-1-[4-[4-(5-HYDROXYPYRIMIDIN-2-YL)PIPERAZIN-1-YL]BUTYL]-4,4-DIMETHYLPIPERIDINE-2,6-DIONE", "inchikey": "QQMVSPAEOUEOLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N5O4/c1-19(2)11-15(26)24(17(28)16(19)27)6-4-3-5-22-7-9-23(10-8-22)18-20-12-14(25)13-21-18/h12-13,16,25,27H,3-11H2,1-2H3", "smiles": "CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ncc(cn2)O)C(=O)C1O"}, {"compound_id": 3247578, "pref_name": "5-METHYL-2-FURANMETHANETHIOL", "inchikey": "MGLMZOFGBDYNMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3", "smiles": "CC1=CC=C(O1)CS"}, {"compound_id": 3433358, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 2-PHENYLACETATE", "inchikey": "LQASIOGXHRNVQD-IBKFRFKJSA-N", "inchi": "InChI=1S/C49H68O12/c1-9-28(2)44-31(5)20-21-48(61-44)26-37-24-36(60-48)19-18-30(4)43(59-41-25-39(54-8)45(33(7)56-41)58-40(50)23-34-15-11-10-12-16-34)29(3)14-13-17-35-27-55-46-42(51)32(6)22-38(47(52)57-37)49(35,46)53/h10-18,22,28-29,31,33,36-39,41-46,51,53H,9,19-21,23-27H2,1-8H3/b14-13+,30-18+,35-17+/t28?,29-,31-,33-,36+,37-,38-,39-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)Cc5ccccc5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3451517, "pref_name": "1,2-BIS(3,5-DIMETHYL-1-(4-NITROPHENYL)-PYRAZOL-4-YL)BENZENE", "inchikey": "YHXOIQGPVYDVOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N6O4/c1-17-27(19(3)31(29-17)21-9-13-23(14-10-21)33(35)36)25-7-5-6-8-26(25)28-18(2)30-32(20(28)4)22-11-15-24(16-12-22)34(37)38/h5-16H,1-4H3", "smiles": "Cc1nn(c(C)c1c2ccccc2c3c(C)nn(c3C)c4ccc(cc4)[N+](=O)[O-])c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3240969, "pref_name": "CANNABIDIOLIC ACID", "inchikey": "WVOLTBSCXRRQFR-DLBZAZTESA-N", "inchi": "InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1", "smiles": "CCCCCC1=CC(=C(C(=C1C(=O)O)O)C2C=C(CCC2C(=C)C)C)O"}, {"compound_id": 3457010, "pref_name": "O,O'-DIMETHYL-ALPHA-(4-METHYLPHENOXYACETOXY)-ALPHA-(FURAN-2-YL)-METHYLPHOSPHONATE", "inchikey": "DJANDRHQWDGSAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19O7P/c1-12-6-8-13(9-7-12)22-11-15(17)23-16(14-5-4-10-21-14)24(18,19-2)20-3/h4-10,16H,11H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(C)cc1)c2occc2"}, {"compound_id": 3449665, "pref_name": "PREFUROPLOCAMIOID", "inchikey": "MWLCSTLCEIAZQL-WMXROQPDSA-N", "inchi": "InChI=1S/C10H14Br2Cl2O/c1-7(8(14)5-11)3-4-9(15)10(2,12)6-13/h3,5,9,15H,4,6H2,1-2H3/b7-3-,8-5-/t9-,10-/m1/s1", "smiles": "C\\C(=C\\C[C@@H](O)[C@](C)(Br)CCl)\\C(=C\\Br)\\Cl"}, {"compound_id": 3198213, "pref_name": "2-ETHYLHEXYL BENZOATE", "inchikey": "UADWUILHKRXHMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)c1ccccc1"}, {"compound_id": 3460239, "pref_name": "2-BUTYL-1-[[(1H-TETRAZOLE-5-YL)BIPHENYL-4-YL]METHYL)]-NETHYL-1H-BENZIMIDAZOL-5-AMINE", "inchikey": "GXHMWRGQKLMREP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N7/c1-3-5-10-26-29-24-17-21(28-4-2)15-16-25(24)34(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27-30-32-33-31-27/h6-9,11-17,28H,3-5,10,18H2,1-2H3,(H,30,31,32,33)", "smiles": "CCCCc1nc2cc(NCC)ccc2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3248142, "pref_name": "2-ETHYL-2-PHENYLGLUTARONITRILE", "inchikey": "OHMBZNYGSLYGJU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14N2/c1-2-13(11-15,9-6-10-14)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9H2,1H3", "smiles": "N#CCCC(C#N)(C=1C=CC=CC1)CC"}, {"compound_id": 3208076, "pref_name": "GLYPHOSATE", "inchikey": "XDDAORKBJWWYJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)", "smiles": "OC(=O)CNCP(O)(O)=O"}, {"compound_id": 3428170, "pref_name": "(Z)-1-METHYL-4-(3,4,5-TRIMETHOXYSTYRYL)PYRIDIN-2(1H)-ONE ", "inchikey": "JNCXFXVQUPPSHN-WAYWQWQTSA-N", "inchi": "InChI=1S/C17H19NO4/c1-18-8-7-12(11-16(18)19)5-6-13-9-14(20-2)17(22-4)15(10-13)21-3/h5-11H,1-4H3/b6-5-", "smiles": "COc1cc(\\C=C/C2=CC(=O)N(C)C=C2)cc(OC)c1OC"}, {"compound_id": 3235714, "pref_name": "4,4'-BIS(METHOXYMETHYL)-1,1'-BIPHENYL", "inchikey": "MODAACUAXYPNJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2/c1-17-11-13-3-7-15(8-4-13)16-9-5-14(6-10-16)12-18-2/h3-10H,11-12H2,1-2H3", "smiles": "COCc1ccc(cc1)-c1ccc(COC)cc1"}, {"compound_id": 3215826, "pref_name": "ETHYL 2,3-DIHYDRO-2-THIOXOTHIAZOL-4-ACETATE", "inchikey": "ZIXKPHHHPPZJFK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO2S2/c1-2-10-6(9)3-5-4-12-7(11)8-5/h4H,2-3H2,1H3,(H,8,11)", "smiles": "O=C(OCC)CC1=CSC(=S)N1"}, {"compound_id": 3247795, "pref_name": "MGDA (METHYLGLYCINDIESSIGS\u00c3\u00a4URE)", "inchikey": "CIEZZGWIJBXOTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO6/c1-4(7(13)14)8(2-5(9)10)3-6(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)", "smiles": "CC(N(CC(O)=O)CC(O)=O)C(O)=O"}, {"compound_id": 3442008, "pref_name": "5,7-DIHYDROXY-3-METHOXY-6-C-METHYLFLAVONE 8,4'-DI-O-BETA-D-GLUCOPYRANOSIDE", "inchikey": "IMPLZIZVOPEGNS-ZPOJWXRKSA-N", "inchi": "InChI=1S/C29H34O17/c1-9-15(32)14-19(36)26(41-2)24(10-3-5-11(6-4-10)42-28-22(39)20(37)17(34)12(7-30)43-28)45-25(14)27(16(9)33)46-29-23(40)21(38)18(35)13(8-31)44-29/h3-6,12-13,17-18,20-23,28-35,37-40H,7-8H2,1-2H3/t12-,13-,17-,18-,20+,21+,22-,23-,28-,29+/m1/s1", "smiles": "COC1=C(Oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(C)c(O)c2C1=O)c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4"}, {"compound_id": 3257579, "pref_name": "(FORMYLIMINO)DI-2,1-ETHANEDIYL ACRYLATE", "inchikey": "MUNQTANGTJVMDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO5/c1-3-10(14)16-7-5-12(9-13)6-8-17-11(15)4-2/h3-4,9H,1-2,5-8H2", "smiles": "C=CC(=O)OCCN(CCOC(=O)C=C)C=O"}, {"compound_id": 3260706, "pref_name": "OCTYL 2-BUTENOATE", "inchikey": "HULBECQFWZPEBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h4,10H,3,5-9,11H2,1-2H3", "smiles": "CCCCCCCCOC(=O)C=C/C"}, {"compound_id": 3219534, "pref_name": "OCTYLDODECYL  OLEATE", "inchikey": "GECRRQVLQHRVNH-MRCUWXFGSA-N", "inchi": "InChI=1S/C38H74O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-26-29-32-35-38(39)40-36-37(33-30-27-15-12-9-6-3)34-31-28-25-17-14-11-8-5-2/h20-21,37H,4-19,22-36H2,1-3H3/b21-20-", "smiles": "CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3258762, "pref_name": "9,10-ANTHRACENEDIONE, 1-CHLORO-4-HYDROXY-", "inchikey": "TUZZWPYZPHNFJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClO3/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,16H", "smiles": "Oc1ccc(Cl)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3197068, "pref_name": "1,3-PROPANEDIOL, 2-[(2,4-DINITROPHENYL)AMINO]-2-(HYDROXYMETHYL)-", "inchikey": "HJZRUEKYRVURRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O7/c14-4-10(5-15,6-16)11-8-2-1-7(12(17)18)3-9(8)13(19)20/h1-3,11,14-16H,4-6H2", "smiles": "OCC(CO)(CO)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3452478, "pref_name": "2-(-((3S,8S,9S,10R,13R,14S,17R)-3-CHLORO-10,13-DIMETHYL-17-((R)-6-METHYLHEPTAN-2-YL)OCTAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6(10H,12H,13H,14H,15H,16H,17H)-YLIDENE)HYDRAZONO)-3-CYCLOHEXYLTHIAZOLIDIN-4-ONE", "inchikey": "VCPDIYXHXKROGI-FIBBYFETSA-N", "inchi": "InChI=1S/C36H58ClN3OS/c1-23(2)10-9-11-24(3)28-14-15-29-27-21-32(38-39-34-40(33(41)22-42-34)26-12-7-6-8-13-26)31-20-25(37)16-18-36(31,5)30(27)17-19-35(28,29)4/h23-31H,6-22H2,1-5H3/b38-32+,39-34-/t24-,25+,27+,28-,29+,30+,31?,35-,36-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C\\C(=N/N=C/4\\SCC(=O)N4C5CCCCC5)\\C6C[C@@H](Cl)CC[C@]6(C)[C@H]3CC[C@]12C"}, {"compound_id": 3195716, "pref_name": "1-CHLORO-4-(TRIFLUOROMETHYL)BENZENE", "inchikey": "QULYNCCPRWKEMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H", "smiles": "FC(F)(F)c1ccc(Cl)cc1"}, {"compound_id": 3217166, "pref_name": "2H-PYRIDO(3,2-B)-1,4-OXAZIN-3(4H)-ONE", "inchikey": "ANHQLUBMNSSPBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O2/c10-6-4-11-5-2-1-3-8-7(5)9-6/h1-3H,4H2,(H,8,9,10)", "smiles": "O=C1COc2c(N1)nccc2"}, {"compound_id": 3210629, "pref_name": "DIDEMETHYLATED MIFEPRISTONE", "inchikey": "MIPBCIAEOBOEKD-YEEPMTPTSA-N", "inchi": "InChI=1S/C27H31NO2/c1-3-13-27(30)14-12-24-22-10-6-18-15-20(29)9-11-21(18)25(22)23(16-26(24,27)2)17-4-7-19(28)8-5-17/h4-5,7-8,15,22-24,30H,6,9-12,14,16,28H2,1-2H3/t22-,23+,24-,26-,27-/m0/s1", "smiles": "CC#C[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N)O"}, {"compound_id": 3243918, "pref_name": "1,3,2-DIOXAPHOSPHORINANE, 2-CHLORO-5,5-DIMETHYL-", "inchikey": "RAOZVFGTRXLBTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10ClO2P/c1-5(2)3-7-9(6)8-4-5/h3-4H2,1-2H3", "smiles": "CC1(C)COP(Cl)OC1"}, {"compound_id": 3205101, "pref_name": "5,6-DIHYDRO-4,4,6-TRIMETHYL-2-(1-METHYLVINYL)-4H-1,3-OXAZINE", "inchikey": "NXCYOVQRBLCDPD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17NO/c1-7(2)9-11-10(4,5)6-8(3)12-9/h8H,1,6H2,2-5H3", "smiles": "N1=C(OC(C)CC1(C)C)C(=C)C"}, {"compound_id": 3193845, "pref_name": "N-(AMINOCARBONYL)-3-OXOBUTYRAMIDE", "inchikey": "XSTSHBWKUKSVEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O3/c1-3(8)2-4(9)7-5(6)10/h2H2,1H3,(H3,6,7,9,10)", "smiles": "CC(=O)CC(=O)NC(=O)N"}, {"compound_id": 3219074, "pref_name": "TP_2874", "inchikey": "DOJBVYHBEUGAGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2O2/c11-5-3-7-6(8(12)4-5)1-2-9(13)10(7)14/h1-4,13-14H", "smiles": "Oc1ccc2c(Cl)cc(Cl)cc2c1O"}, {"compound_id": 3455409, "pref_name": "2-CYCLOHEXYL-6-METHOXY-4-((4-METHYLPIPERIDIN-1-YL)METHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "IROJOQYYWSZCRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31NO3/c1-14-8-10-20(11-9-14)13-16-12-17(22-2)23-19(18(16)21)15-6-4-3-5-7-15/h12,14-15,17,19H,3-11,13H2,1-2H3", "smiles": "COC1OC(C2CCCCC2)C(=O)C(=C1)CN3CCC(C)CC3"}, {"compound_id": 3253486, "pref_name": "ISOPROPYL TRICHLOROACETATE", "inchikey": "JYXIYFNAIFVCAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7Cl3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3", "smiles": "CC(C)OC(=O)C(Cl)(Cl)Cl"}, {"compound_id": 3244147, "pref_name": "GANGLIOSIDE AGF44", "inchikey": "NBMVYETVBIIWFF-BQEXBKPDSA-N", "inchi": "InChI=1S/C76H137N3O31/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-55(90)79-47(48(87)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-100-72-64(97)62(95)66(53(41-83)104-72)106-74-65(98)70(110-76(75(99)101-44(3)4)37-49(88)56(77-45(5)85)69(109-76)58(91)50(89)38-80)67(54(42-84)105-74)107-71-57(78-46(6)86)68(60(93)52(40-82)102-71)108-73-63(96)61(94)59(92)51(39-81)103-73/h33,35,44,47-54,56-74,80-84,87-89,91-98H,7-32,34,36-43H2,1-6H3,(H,77,85)(H,78,86)(H,79,90)/b35-33+/t47-,48+,49+,50+,51+,52+,53+,54+,56-,57+,58+,59-,60-,61-,62+,63+,64+,65+,66+,67-,68+,69-,70+,71-,72+,73-,74-,76+/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]5(C[C@@H](O)[C@H](NC(C)=O)[C@H](O5)[C@H](O)[C@H](O)CO)C(=O)OC(C)C)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC"}, {"compound_id": 3460166, "pref_name": "2-(2-HYDROXY-3-(PIPERIDIN-1-YL)PROPYLTHIO)-5-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "GNRMFVJSFVZASA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N4O3S2/c1-14-17-20(31-18(14)19(23)28)24-22(26(21(17)29)15-8-4-2-5-9-15)30-13-16(27)12-25-10-6-3-7-11-25/h2,4-5,8-9,16,27H,3,6-7,10-13H2,1H3,(H2,23,28)", "smiles": "Cc1c(sc2N=C(SCC(O)CN3CCCCC3)N(C(=O)c12)c4ccccc4)C(=O)N"}, {"compound_id": 3254823, "pref_name": "N-(6-ETHOXYBENZOTHIAZOL-2-YL)-2-MERCAPTOACETAMIDE", "inchikey": "PENUZPQXEOSXGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2S2/c1-2-15-7-3-4-8-9(5-7)17-11(12-8)13-10(14)6-16/h3-5,16H,2,6H2,1H3,(H,12,13,14)", "smiles": "CCOc1ccc2nc(NC(=O)CS)sc2c1"}, {"compound_id": 3198662, "pref_name": "ACETIC ACID, 2-(DIMETHYLAMINO)ETHYL ESTER", "inchikey": "GOLSFPMYASLXJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3", "smiles": "CN(C)CCOC(=O)C"}, {"compound_id": 3216982, "pref_name": "ATENOLOL MET 4 - 223", "inchikey": "VDBKWZYEXXYMAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c12-11(15)5-8-1-3-10(4-2-8)16-7-9(14)6-13/h1-4,6,9,14H,5,7H2,(H2,12,15)", "smiles": "O(c1ccc(CC(N)=O)cc1)CC(C=O)O"}, {"compound_id": 3449300, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(2-ETHOXY-4-FLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "NVUXWDRYTWMRSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14F3NO2/c1-2-22-15-8-10(18)6-7-11(15)14-9-23-17(21-14)16-12(19)4-3-5-13(16)20/h3-8,14H,2,9H2,1H3", "smiles": "CCOc1cc(F)ccc1C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3211453, "pref_name": "2-BUTYL-P-BENZOQUINONE", "inchikey": "AMQCWFKKFGSNNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-2-3-4-8-7-9(11)5-6-10(8)12/h5-7H,2-4H2,1H3", "smiles": "CCCCC1=CC(=O)C=CC1=O"}, {"compound_id": 3435947, "pref_name": "4-(4,6-DIHYDROXY-3-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL)BENZENESULFONAMIDE", "inchikey": "DHUDYQVOADFJAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O4S/c19-27(25,26)13-8-6-12(7-9-13)22-18-16(14(23)10-15(24)20-18)17(21-22)11-4-2-1-3-5-11/h1-10H,(H2,19,25,26)(H2,20,23,24)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccccc3)c4c(O)cc(O)nc24"}, {"compound_id": 3459818, "pref_name": "3-(2,4-DICHLOROPHENYL)-1-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "XHASPLYIDQGPSB-XBXARRHUSA-N", "inchi": "InChI=1S/C15H9Cl2NO3/c16-12-5-1-10(14(17)9-12)4-8-15(19)11-2-6-13(7-3-11)18(20)21/h1-9H/b8-4+", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)\\C=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3205120, "pref_name": "METHYL 2-HYDROXYHEXANOATE", "inchikey": "IJQZYNRJICMGLS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O3/c1-3-4-5-6(8)7(9)10-2/h6,8H,3-5H2,1-2H3", "smiles": "O=C(OC)C(O)CCCC"}, {"compound_id": 3436079, "pref_name": "3-TERT-BUTYL 5-METHYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "NUMXDMNWFHYYJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClN3O4/c1-8-10(15(22)24-6)12(13-14(18)20-7-19-13)11(9(2)21-8)16(23)25-17(3,4)5/h7,12,21H,1-6H3,(H,19,20)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OC(C)(C)C)C"}, {"compound_id": 3260408, "pref_name": "4-HEXYLBIPHENYL", "inchikey": "XRPVQXPWEVJKTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22/c1-2-3-4-6-9-16-12-14-18(15-13-16)17-10-7-5-8-11-17/h5,7-8,10-15H,2-4,6,9H2,1H3", "smiles": "CCCCCCc1ccc(cc1)c1ccccc1"}, {"compound_id": 3459209, "pref_name": "17-CYCLOPROPYL-17-AZAPENTACYCLO[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]NONADECA-2,4,6,9(14),10,12-HEXAENE-16,18-DIONE", "inchikey": "XEYBDXKZWAATEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO2/c23-20-18-16-12-5-1-2-6-13(12)17(15-8-4-3-7-14(15)16)19(18)21(24)22(20)11-9-10-11/h1-8,11,16-19H,9-10H2", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1C6CC6"}, {"compound_id": 3244619, "pref_name": "ZALTOPROFEN", "inchikey": "MUXFZBHBYYYLTH-UHFFFAOYNA-N", "inchi": "InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)/t10-/m1/s1", "smiles": "CC(C(=O)O)c1cc2c(Sc3c(cccc3)C(=O)C2)cc1"}, {"compound_id": 2125744, "pref_name": "ALMOTRIPTAN", "inchikey": "WKEMJKQOLOHJLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3", "smiles": "CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12"}, {"compound_id": 3447864, "pref_name": "(2R,3R,4S,5R)-2-(2-(PHENYLSULFONYL)HYDRAZINECARBOTHIOAMIDO)TETRAHYDRO-2H-PYRAN-3,4,5-TRIYL TRIACETATE", "inchikey": "ROWPQGBPGWGLJS-YYIAUSFCSA-N", "inchi": "InChI=1S/C18H23N3O9S2/c1-10(22)28-14-9-27-17(16(30-12(3)24)15(14)29-11(2)23)19-18(31)20-21-32(25,26)13-7-5-4-6-8-13/h4-8,14-17,21H,9H2,1-3H3,(H2,19,20,31)/t14-,15+,16-,17-/m1/s1", "smiles": "CC(=O)O[C@@H]1CO[C@@H](NC(=S)NNS(=O)(=O)c2ccccc2)[C@H](OC(=O)C)[C@H]1OC(=O)C"}, {"compound_id": 3193988, "pref_name": "1-(4-CYANOPHENYL)-3-(2-HYDROXY-4-NITROPHENYL)UREA", "inchikey": "NARNFDJIIYAEGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N4O4/c15-8-9-1-3-10(4-2-9)16-14(20)17-12-6-5-11(18(21)22)7-13(12)19/h1-7,19H,(H2,16,17,20)", "smiles": "Oc1cc(ccc1NC(=O)Nc1ccc(cc1)C#N)[N+](=O)[O-]"}, {"compound_id": 3260605, "pref_name": "DELTA-TOCOTRIENOL", "inchikey": "ODADKLYLWWCHNB-LDYBVBFYSA-N", "inchi": "InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1", "smiles": "CC(=CCC/C(=C/CC/C(=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)/C)/C)C"}, {"compound_id": 3441801, "pref_name": "(7R,8S,8'R)-3,3'-DIMETHOXY-7,9'-EPOXYLIGNANE-4,4',9-TRIOL", "inchikey": "MHXCIKYXNYCMHY-MDOVXXIYSA-N", "inchi": "InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15+,20-/m0/s1", "smiles": "COc1cc(C[C@H]2CO[C@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O"}, {"compound_id": 3210666, "pref_name": "(1R,6S)-ALLYL 2,2,6-TRIMETHYLCYCLOHEXANECARBOXYLATE", "inchikey": "VLGGPCDFFINQCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-5-9-15-12(14)11-10(2)7-6-8-13(11,3)4/h5,10-11H,1,6-9H2,2-4H3", "smiles": "CC1CCCC(C)(C)C1C(=O)OCC=C"}, {"compound_id": 3234459, "pref_name": "5-METHOXYTRYPTAMINE", "inchikey": "JTEJPPKMYBDEMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3", "smiles": "COC1=CC2=C(C=C1)NC=C2CCN"}, {"compound_id": 3212336, "pref_name": "2,2,4-TRIMETHYL-1,3- PENTANEDIOL DIISOBUTYRATE", "inchikey": "FFSJSGNXYKUSCQ-UHFFFAOYNA-N", "inchi": "InChI=1S/C19H28O4/c1-13(2)16(19(5,6)12-22-17(20)14(3)4)23-18(21)15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3/t16-/m1/s1", "smiles": "CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)C(C)C"}, {"compound_id": 3199042, "pref_name": "8-ISOPROPYL-8-AZABICYCLO[3.2.1]OCTAN-3-ONE", "inchikey": "AKETXTOLBLTPTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO/c1-7(2)11-8-3-4-9(11)6-10(12)5-8/h7-9H,3-6H2,1-2H3", "smiles": "CC(C)N1C2CCC1CC(=O)C2"}, {"compound_id": 3453773, "pref_name": "6-(ISOBUTYLTHIO)PYRIDAZIN-3-YL METHANESULFONATE", "inchikey": "XEHZTHRWDRAMJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3S2/c1-7(2)6-15-9-5-4-8(10-11-9)14-16(3,12)13/h4-5,7H,6H2,1-3H3", "smiles": "CC(C)CSc1ccc(OS(=O)(=O)C)nn1"}, {"compound_id": 3214079, "pref_name": "MUCOCHLORIC ANHYDRIDE", "inchikey": "PESQEUXEQYJQCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl4O5/c9-1-3(11)7(15-5(1)13)17-8-4(12)2(10)6(14)16-8/h7-8H", "smiles": "ClC1=C(Cl)C(=O)OC1OC2OC(=O)C(=C2Cl)Cl"}, {"compound_id": 3435177, "pref_name": "4-(5-CHLORO-4-FLUORO-2-NITROPHENYL)-2-NITROTHIOPHENE", "inchikey": "GCTLGYQBTXURRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4ClFN2O4S/c11-7-2-6(9(13(15)16)3-8(7)12)5-1-10(14(17)18)19-4-5/h1-4H", "smiles": "[O-][N+](=O)c1cc(cs1)c2cc(Cl)c(F)cc2[N+](=O)[O-]"}, {"compound_id": 3456945, "pref_name": "N,N-DIETHYL-4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "WOFAKFSSIVGWHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O3S/c1-6-19(7-2)17(20)16-15(18-11(3)23-16)12-8-9-13(21-4)14(10-12)22-5/h8-10H,6-7H2,1-5H3", "smiles": "CCN(CC)C(=O)c1sc(C)nc1c2ccc(OC)c(OC)c2"}, {"compound_id": 3427808, "pref_name": "1N-[2-(3,4-DICHLOROPHENYL)-4-SPIRO[2,3-DIHYDROBENZO[B]THIOPHENE-1-OXIDE-3,4'-(HEXAHYDROPYRIDINE)]-1-YL-(2S)-BUTYL]-1N-METHYL-1-OCTANESULFONAMIDE ", "inchikey": "NDGZCXONAFXCEW-ZFPLWWAGSA-N", "inchi": "InChI=1S/C31H44Cl2N2O3S2/c1-3-4-5-6-7-10-21-40(37,38)34(2)23-26(25-13-14-28(32)29(33)22-25)15-18-35-19-16-31(17-20-35)24-39(36)30-12-9-8-11-27(30)31/h8-9,11-14,22,26H,3-7,10,15-21,23-24H2,1-2H3/t26-,39?/m1/s1", "smiles": "CCCCCCCCS(=O)(=O)N(C)C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4"}, {"compound_id": 3241354, "pref_name": "VINYL PERFLUOROVALERATE", "inchikey": "ABKMQSRPKFUWEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F9O2/c1-2-18-3(17)4(8,9)5(10,11)6(12,13)7(14,15)16/h2H,1H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC=C"}, {"compound_id": 3449908, "pref_name": "RAC-(E)-2-METHOXY-2-(2-((1-(4-METHOXYPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-N-METHYLACETAMIDE", "inchikey": "WJVYVMZLTLLBOJ-HYARGMPZSA-N", "inchi": "InChI=1S/C20H24N2O4/c1-14(15-9-11-17(24-3)12-10-15)22-26-13-16-7-5-6-8-18(16)19(25-4)20(23)21-2/h5-12,19H,13H2,1-4H3,(H,21,23)/b22-14+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccc(OC)cc2"}, {"compound_id": 3454466, "pref_name": "2-TERT-BUTYL-N-(1-(4-CHLOROPHENYL)ETHYL)BUT-3-YNAMIDE", "inchikey": "QDWHKLNMRVHFAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClNO/c1-6-14(16(3,4)5)15(19)18-11(2)12-7-9-13(17)10-8-12/h1,7-11,14H,2-5H3,(H,18,19)", "smiles": "CC(NC(=O)C(C#C)C(C)(C)C)c1ccc(Cl)cc1"}, {"compound_id": 3452195, "pref_name": "4-{4-[1-ACETYL-5-(4-CHLORO-PHENYL)-4,5-DIHYDRO-1HPYRAZOL-3-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "VUAQKNHOBJTLMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20ClN3O3/c1-16(31)30-24(18-6-10-19(27)11-7-18)14-22(29-30)17-8-12-20(13-9-17)28-23-15-26(32)33-25-5-3-2-4-21(23)25/h2-13,15,24,28H,14H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(Cl)cc2)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3253218, "pref_name": "4-TERT-BUTYLSTYRENE", "inchikey": "QEDJMOONZLUIMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16/c1-5-10-6-8-11(9-7-10)12(2,3)4/h5-9H,1H2,2-4H3", "smiles": "CC(C)(C)c1ccc(C=C)cc1"}, {"compound_id": 3436010, "pref_name": "3-(3-CHLORO-4-FLUOROPHENYL)-5-(4-BROMOPHENYL)AMINO-6-(4-BROMOPHENYL)THIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "YKHBNECCYOAHRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H12Br2ClFN4OS2/c24-12-1-5-14(6-2-12)28-22-29-20-19(21(32)31(22)15-7-3-13(25)4-8-15)34-23(33)30(20)16-9-10-18(27)17(26)11-16/h1-11H,(H,28,29)", "smiles": "Fc1ccc(cc1Cl)N2C(=S)SC3=C2N=C(Nc4ccc(Br)cc4)N(C3=O)c5ccc(Br)cc5"}, {"compound_id": 3249797, "pref_name": "KETOBEMIDONE SULFATE", "inchikey": "VXBQULGKHFXBBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO5S/c1-3-14(17)15(7-9-16(2)10-8-15)12-5-4-6-13(11-12)21-22(18,19)20/h4-6,11H,3,7-10H2,1-2H3,(H,18,19,20)", "smiles": "CCC(=O)C1(CCN(C)CC1)c1cccc(c1)OS(=O)(=O)O"}, {"compound_id": 3242001, "pref_name": "C11 ALCOHOL, PREDOMINATELY LINEAR, 19 EO", "inchikey": "JHNKSXNQRGIAEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H100O20/c1-2-3-4-5-6-7-8-9-10-12-51-14-16-53-18-20-55-22-24-57-26-28-59-30-32-61-34-36-63-38-40-65-42-44-67-46-48-69-49-47-68-45-43-66-41-39-64-37-35-62-33-31-60-29-27-58-25-23-56-21-19-54-17-15-52-13-11-50/h50H,2-49H2,1H3", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3233624, "pref_name": "(5ALPHA)-ANDROSTA-2,16-DIEN-17-YL ACETATE", "inchikey": "PEPMRHLQYPCJPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h4-5,10,15-18H,6-9,11-13H2,1-3H3", "smiles": "CC(=O)OC1=CCC2C3CCC4CC=CCC4(C)C3CCC12C"}, {"compound_id": 3202675, "pref_name": "1,3-BIS(BROMOMETHYL)BENZENE", "inchikey": "OXHOPZLBSSTTBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Br2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2", "smiles": "BrCc1cc(CBr)ccc1"}, {"compound_id": 2319699, "pref_name": "ZD-4190", "inchikey": "IOFHDGSCWJNVRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16BrFN6O2.ClH/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21;/h2-5,8-11H,6-7H2,1H3,(H,22,23,25);1H", "smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1.Cl"}, {"compound_id": 3439591, "pref_name": "2-(4-FLUOROPHENYL)-7-PHENYL-5-(TRIFLUOROMETHYL)-1,8-NAPHTHYRIDIN-4-AMINE", "inchikey": "MBYSRZFEFLXHSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13F4N3/c22-14-8-6-13(7-9-14)18-11-16(26)19-15(21(23,24)25)10-17(27-20(19)28-18)12-4-2-1-3-5-12/h1-11H,(H2,26,27,28)", "smiles": "Nc1cc(nc2nc(cc(c12)C(F)(F)F)c3ccccc3)c4ccc(F)cc4"}, {"compound_id": 3216639, "pref_name": "OXAFLUMAZINE", "inchikey": "GXCXYCOOYDMQOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32F3N3O2S/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25/h1-2,5-8,19,25H,3-4,9-18H2", "smiles": "FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CCC5OCCCO5)CC4)c2c1"}, {"compound_id": 3214770, "pref_name": "ETHYL (3-ETHYL-4-OXOTHIAZOLIDIN-2-YLIDENE)ACETATE", "inchikey": "JYTPTLJKVSVQDW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO3S/c1-3-10-7(11)6-14-8(10)5-9(12)13-4-2/h5H,3-4,6H2,1-2H3", "smiles": "O=C(OCC)C=C1SCC(=O)N1CC"}, {"compound_id": 3238893, "pref_name": "3,6,9,12,15,18,21,24,27-NONAOXATRIACONTAN-1-OL", "inchikey": "QPDXJEYKPHMFIT-UHFFFAOYSA-N", "smiles": "CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3436623, "pref_name": "(3-BROMO-2-HYDROXY-4,6-DIMETHOXYPHENYL)(4-FLUROPHENYL)METHANONE", "inchikey": "JTXCPZVMWWLNJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12BrFO4/c1-20-10-7-11(21-2)13(16)15(19)12(10)14(18)8-3-5-9(17)6-4-8/h3-7,19H,1-2H3", "smiles": "COc1cc(OC)c(C(=O)c2ccc(F)cc2)c(O)c1Br"}, {"compound_id": 3437169, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-((1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)METHYLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "AICRLGRGWQHSEQ-OHYWOBESSA-N", "inchi": "InChI=1S/C21H25N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-25-16-19(23-10-24-20(16)26)22-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7,10-11,13,15,17-18,21,27-29H,3,5-6,8-9H2,(H,22,23,24)/t13?,15-,17-,18-,21-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC4CCCc5ccccc45)ncnc23"}, {"compound_id": 2124129, "pref_name": "GREPAFLOXACIN HYDROCHLORIDE", "inchikey": "IEPMBYOIQGCVHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O3.ClH/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12;/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26);1H", "smiles": "Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl"}, {"compound_id": 3202795, "pref_name": "2,2-BIS(HYDROXYMETHYL)PROPANE-1,3-DIYL DIDOCOSANOATE", "inchikey": "WIWNPEDDOAMGGM-UHFFFAOYSA-N", "inchi": "InChI=1/C49H96O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(52)54-45-49(43-50,44-51)46-55-48(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-46H2,1-2H3", "smiles": "O=C(OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3437615, "pref_name": "3-[2-{5-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)-1,3,4-OXADIAZOL-2-YLTHIO}ACETYL]-2H-CHROMEN-2-ONE", "inchikey": "MJTBFZAYNWDODL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H17Cl2N3O4S/c27-18-8-5-9-19(28)24(18)29-20-10-3-1-6-15(20)13-23-30-31-26(35-23)36-14-21(32)17-12-16-7-2-4-11-22(16)34-25(17)33/h1-12,29H,13-14H2", "smiles": "Clc1cccc(Cl)c1Nc2ccccc2Cc3oc(SCC(=O)C4=Cc5ccccc5OC4=O)nn3"}, {"compound_id": 3459702, "pref_name": "N'-(3-HYDROXYBENZYLIDENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "DGSHRHCQRRSRIM-BRJLIKDPSA-N", "inchi": "InChI=1S/C20H15F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)26-18-17(8-3-9-24-18)19(29)27-25-12-13-4-1-7-16(28)10-13/h1-12,28H,(H,24,26)(H,27,29)/b25-12+", "smiles": "Oc1cccc(\\C=N\\NC(=O)c2cccnc2Nc3cccc(c3)C(F)(F)F)c1"}, {"compound_id": 3438884, "pref_name": "8-METHYL-4-(4-O-TOLYLPIPERAZIN-1-YL)-[1,2,4]-TRIAZOLO-[4,3-A]-QUINOXALINE-1-AMINE", "inchikey": "RLFSNHZQTAPAEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N7/c1-14-7-8-16-18(13-14)28-20(24-25-21(28)22)19(23-16)27-11-9-26(10-12-27)17-6-4-3-5-15(17)2/h3-8,13H,9-12H2,1-2H3,(H2,22,25)", "smiles": "Cc1ccc2nc(N3CCN(CC3)c4ccccc4C)c5nnc(N)n5c2c1"}, {"compound_id": 3238751, "pref_name": "ALANINE, 2-METHYL-", "inchikey": "FUOOLUPWFVMBKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)", "smiles": "O=C(O)C(N)(C)C"}, {"compound_id": 3242321, "pref_name": "(2S,3S,4S,5R)-6-(2,2-DICHLORO-2-FLUOROETHOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "PLCGWGPQEGUNKG-OJGRKFFBSA-N", "inchi": "InChI=1S/C8H11Cl2FO7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t2-,3-,4+,5-,7?/m0/s1", "smiles": "C(C(Cl)(Cl)F)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3200759, "pref_name": "5-HYDROXY-3-METHYL-5-(1,2,3,4-TETRAHYDROXYBUTYL)THIAZOLIDINE-2-THIONE", "inchikey": "PJYWOSZGVKJXLI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO5S2/c1-9-3-8(14,16-7(9)15)6(13)5(12)4(11)2-10/h4-6,10-14H,2-3H2,1H3", "smiles": "S=C1SC(O)(CN1C)C(O)C(O)C(O)CO"}, {"compound_id": 2126262, "pref_name": "CIPROFIBRATE", "inchikey": "KPSRODZRAIWAKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)", "smiles": "CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O"}, {"compound_id": 3225270, "pref_name": "N-[5-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-[2-(2-CHLORO-4,6-DINITROPHENYL)DIAZENYL]-4-ETHOXYPHENYL]ACETAMIDE (C.I. DISPERSE BLUE 79 (CL/ETHOXY))", "inchikey": "COHDSNUKFGNOIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27ClN6O10/c1-5-39-23-13-20(27-28-24-18(25)10-17(30(35)36)11-22(24)31(37)38)19(26-14(2)32)12-21(23)29(6-8-40-15(3)33)7-9-41-16(4)34/h10-13H,5-9H2,1-4H3,(H,26,32)", "smiles": "CCOc1c(cc(NC(=O)C)c(c1)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C"}, {"compound_id": 3224407, "pref_name": "3-[4,5-DIHYDRO-5-OXO-3-[4-[(1-OXOOCTADECYL)AMINO]PHENYL]-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "COCBSNGTVHMNDB-UHFFFAOYSA-N", "inchi": "InChI=1/C33H47N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(37)34-28-23-21-27(22-24-28)31-26-33(38)36(35-31)29-18-17-19-30(25-29)42(39,40)41/h17-19,21-25H,2-16,20,26H2,1H3,(H,34,37)(H,39,40,41)", "smiles": "O=C(NC=1C=CC(=CC1)C2=NN(C(=O)C2)C3=CC=CC(=C3)S(=O)(=O)O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3443934, "pref_name": "3-(2-(DIMETHYLAMINO)ETHOXY)PHENOL", "inchikey": "BPLAMHAAABHMPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-11(2)6-7-13-10-5-3-4-9(12)8-10/h3-5,8,12H,6-7H2,1-2H3", "smiles": "CN(C)CCOc1cccc(O)c1"}, {"compound_id": 3231307, "pref_name": "MELARSEN OXIDE", "inchikey": "YDKGKLBKFOIXPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9AsN6O/c11-7-14-8(12)16-9(15-7)13-6-3-1-5(10-17)2-4-6/h1-4H,(H5,11,12,13,14,15,16)", "smiles": "NC1=NC(NC2=CC=C(C=C2)[As]=O)=NC(N)=N1;Nc1nc(N)nc(Nc2ccc(cc2)[As]=O)n1"}, {"compound_id": 3215523, "pref_name": "2-((BENZOYLOXY)METHYL)BENZOYL CHLORIDE", "inchikey": "UDEQFYWNFHWPRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClO3/c16-14(17)13-9-5-4-8-12(13)10-19-15(18)11-6-2-1-3-7-11/h1-9H,10H2", "smiles": "ClC(=O)c1c(COC(=O)c2ccccc2)cccc1"}, {"compound_id": 3212773, "pref_name": "BICARPHENE", "inchikey": "OXDOWGVJMITMJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO/c1-16-7-3-5-9-19(16)22(24,20-10-6-4-8-17(20)2)21-15-23-13-11-18(21)12-14-23/h3-10,18,21,24H,11-15H2,1-2H3", "smiles": "[Cl-].Cc1ccccc1C(O)(C2C[NH+]3CCC2CC3)c4ccccc4C"}, {"compound_id": 3196677, "pref_name": "4-(2-CHLOROETHYL)BENZOIC ACID", "inchikey": "OOAPBGPLZAFZSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)", "smiles": "OC(=O)c1ccc(CCCl)cc1"}, {"compound_id": 3426676, "pref_name": "PHENAMAZOLINE", "inchikey": "FPZTYKLEJPXTKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3/c1-2-4-9(5-3-1)13-8-10-11-6-7-12-10/h1-5,13H,6-8H2,(H,11,12)", "smiles": "C(Nc1ccccc1)C2=NCCN2"}, {"compound_id": 3448174, "pref_name": "4-CHLORO-N-(4-CHLOROBENZYL)-N-(2-METHOXYETHYL)PENT-2-ENAMIDE", "inchikey": "NIXYDVSEFJFVPK-FPYGCLRLSA-N", "inchi": "InChI=1S/C15H19Cl2NO2/c1-12(16)3-8-15(19)18(9-10-20-2)11-13-4-6-14(17)7-5-13/h3-8,12H,9-11H2,1-2H3/b8-3+", "smiles": "COCCN(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3247134, "pref_name": "4,4'-PENTAMETHYLENEDIOXYDIBENZONITRILE", "inchikey": "DHTURPCVCDUKBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2/c20-14-16-4-8-18(9-5-16)22-12-2-1-3-13-23-19-10-6-17(15-21)7-11-19/h4-11H,1-3,12-13H2", "smiles": "N#Cc1ccc(OCCCCCOc2ccc(cc2)C#N)cc1"}, {"compound_id": 3445670, "pref_name": "3-(BENZO[D][1,3]DIOXOL-5-YL)-2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)PROPANOIC ACID", "inchikey": "LBZICMOLAINVTD-UCVRBHPASA-N", "inchi": "InChI=1S/C41H59NO6/c1-36(2)16-18-41(23-34(44)42-28(35(45)46)20-25-8-10-29-30(21-25)48-24-47-29)19-17-39(6)26(27(41)22-36)9-11-32-38(5)14-13-33(43)37(3,4)31(38)12-15-40(32,39)7/h8-10,21,27-28,31-33,43H,11-20,22-24H2,1-7H3,(H,42,44)(H,45,46)/t27-,28?,31-,32+,33-,38-,39+,40+,41+/m0/s1", "smiles": "CC1(C)CC[C@]2(CC(=O)NC(Cc3ccc4OCOc4c3)C(=O)O)CC[C@]5(C)C(=CC[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7CC[C@@]56C)[C@@H]2C1"}, {"compound_id": 3428234, "pref_name": "CIS-3,5,4'-TRIMETHOXY-3'-HYDROXYSTILBENE ", "inchikey": "UQIWTPQGJCCTPA-PLNGDYQASA-N", "inchi": "InChI=1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h4-11,18H,1-3H3/b5-4-", "smiles": "COc1cc(OC)cc(\\C=C/c2ccc(OC)c(O)c2)c1"}, {"compound_id": 3201331, "pref_name": "1,2-CYCLOHEXANEDIONE", "inchikey": "OILAIQUEIWYQPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2", "smiles": "O=C1CCCCC1=O"}, {"compound_id": 3458821, "pref_name": "(E)-N'-(3-BROMOBENZYLIDENE)-2-HYDROXY-4-METHYLBENZOHYDRAZIDE", "inchikey": "SHTOKWMICRKKMX-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H13BrN2O2/c1-10-5-6-13(14(19)7-10)15(20)18-17-9-11-3-2-4-12(16)8-11/h2-9,19H,1H3,(H,18,20)/b17-9+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2cccc(Br)c2)c(O)c1"}, {"compound_id": 3441778, "pref_name": "S,S'-BUTANE-1,4-DIYL O,O,O',O'-TETRAETHYL DIPHOSPHOROTHIOATE", "inchikey": "ZTKWGESWIBSOPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28O6P2S2/c1-5-15-19(13,16-6-2)21-11-9-10-12-22-20(14,17-7-3)18-8-4/h5-12H2,1-4H3", "smiles": "CCOP(=O)(OCC)SCCCCSP(=O)(OCC)OCC"}, {"compound_id": 2125320, "pref_name": "SULFADIAZINE SODIUM", "inchikey": "JLDCNMJPBBKAHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N4O2S.Na/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1", "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Na+]"}, {"compound_id": 3431235, "pref_name": "5-FLUORO-2-(4-(METHYLSULFONYL)PHENYL)-3-PHENYL-1H-INDOLE", "inchikey": "HCIXODIQXMVZAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16FNO2S/c1-26(24,25)17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-13-16(22)9-12-19(18)23-21/h2-13,23H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2[nH]c3ccc(F)cc3c2c4ccccc4"}, {"compound_id": 3460534, "pref_name": "N-(4-CHLOROPHENYL)-2-[(2-OXO-3-(4-METHYLPHENYL)-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "LSAWFEXYIUSDQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18ClN5O2S/c1-15-6-8-16(9-7-15)22-24(33)29-23-19-4-2-3-5-20(19)28-25(31(23)30-22)34-14-21(32)27-18-12-10-17(26)11-13-18/h2-13H,14H2,1H3,(H,27,32)", "smiles": "Cc1ccc(cc1)C2=NN3C(=Nc4ccccc4C3=NC2=O)SCC(=O)Nc5ccc(Cl)cc5"}, {"compound_id": 3434068, "pref_name": "2-ISOPROPYLAMINO-4-(2-BROMO-5-THIAZOLYLMETHYLAMINO)-6-METHYLTHIO-1,3,5-TRIAZINE", "inchikey": "RQGYBHKDJFIXKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15BrN6S2/c1-6(2)15-10-16-9(17-11(18-10)19-3)14-5-7-4-13-8(12)20-7/h4,6H,5H2,1-3H3,(H2,14,15,16,17,18)", "smiles": "CSc1nc(NCc2cnc(Br)s2)nc(NC(C)C)n1"}, {"compound_id": 3238407, "pref_name": "CLOXESTRADIOL", "inchikey": "JVLHMVXGPLKLFV-AJUWMHLFSA-N", "inchi": "InChI=1S/C20H25Cl3O3/c1-19-9-8-14-13-5-3-12(24)10-11(13)2-4-15(14)16(19)6-7-17(19)26-18(25)20(21,22)23/h3,5,10,14-18,24-25H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18?,19+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(O)C(Cl)(Cl)Cl"}, {"compound_id": 3208801, "pref_name": "1,5-BIS[[4-(1,1-DIMETHYLETHYL)PHENYL]THIO]-4,8-BIS(PHENYLTHIO)ANTHRAQUINONE", "inchikey": "DHVCEFXXLLZDNV-UHFFFAOYSA-N", "inchi": "InChI=1/C46H40O2S4/c1-45(2,3)29-17-21-33(22-18-29)51-37-27-25-35(49-31-13-9-7-10-14-31)39-41(37)43(47)40-36(50-32-15-11-8-12-16-32)26-28-38(42(40)44(39)48)52-34-23-19-30(20-24-34)46(4,5)6/h7-28H,1-6H3", "smiles": "O=C1C=2C(SC=3C=CC=CC3)=CC=C(SC4=CC=C(C=C4)C(C)(C)C)C2C(=O)C=5C(SC=6C=CC=CC6)=CC=C(SC7=CC=C(C=C7)C(C)(C)C)C15"}, {"compound_id": 3453097, "pref_name": "4-(4-NITROPHENYL)-2-[(4-METHYLPHENOXYMETHYL)PHENYL]-[1,3]-THIAZOLE", "inchikey": "WWVXAMSLOBKPMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O3S/c1-16-6-12-20(13-7-16)28-14-18-4-2-3-5-21(18)23-24-22(15-29-23)17-8-10-19(11-9-17)25(26)27/h2-13,15H,14H2,1H3", "smiles": "Cc1ccc(OCc2ccccc2c3nc(cs3)c4ccc(cc4)[N+](=O)[O-])cc1"}, {"compound_id": 3240210, "pref_name": "2,4,6-TRIS[1-(METHYLPHENYL)ETHYL]PHENOL", "inchikey": "ZTULFNZHLNQJQG-UHFFFAOYSA-N", "inchi": "InChI=1/C33H36O/c1-21-13-7-10-16-28(21)24(4)27-19-31(25(5)29-17-11-8-14-22(29)2)33(34)32(20-27)26(6)30-18-12-9-15-23(30)3/h7-20,24-26,34H,1-6H3", "smiles": "OC=1C(=CC(=CC1C(C=2C=CC=CC2C)C)C(C=3C=CC=CC3C)C)C(C=4C=CC=CC4C)C"}, {"compound_id": 3449253, "pref_name": "N-(4-CHLOROBENZYL)-4-METHYL-6-PROPYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "IQNYFIOBTSJYJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN4/c1-3-4-13-17-10(2)18-14(19-13)16-9-11-5-7-12(15)8-6-11/h5-8H,3-4,9H2,1-2H3,(H,16,17,18,19)", "smiles": "CCCc1nc(C)nc(NCc2ccc(Cl)cc2)n1"}, {"compound_id": 3229940, "pref_name": "3,7-DIMETHYLOCT-6-EN-2-YL PROPIONATE", "inchikey": "PVOXDQPDUIZDLB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-6-13(14)15-12(5)11(4)9-7-8-10(2)3/h8,11-12H,6-7,9H2,1-5H3", "smiles": "O=C(OC(C)C(C)CCC=C(C)C)CC"}, {"compound_id": 3202625, "pref_name": "5-FLUORO-O-TOLUIDINE", "inchikey": "JLCDTNNLXUMYFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8FN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3", "smiles": "FC1=CC=C(C(N)=C1)C"}, {"compound_id": 3242965, "pref_name": "2'-DEOXYURIDINE-5'-TRIPHOSPHATE (DUTP)", "inchikey": "AHCYMLUZIRLXAA-SHYZEUOFSA-N", "inchi": "InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1", "smiles": "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)/C=C/1)CC2O"}, {"compound_id": 3236895, "pref_name": "1-AMINO-1-DEOXY-D-GLUCITOL", "inchikey": "SDOFMBGMRVAJNF-SLPGGIOYSA-N", "inchi": "InChI=1S/C6H15NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,8-12H,1-2,7H2/t3-,4+,5+,6+/m0/s1", "smiles": "NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3223665, "pref_name": "ETHYL 1,4-DIMETHYL-1H-PYRROLE-2-ACETATE", "inchikey": "PISHKRUMARWBKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-4-13-10(12)6-9-5-8(2)7-11(9)3/h5,7H,4,6H2,1-3H3", "smiles": "CCOC(=O)Cc1cc(C)cn1C"}, {"compound_id": 3258127, "pref_name": "2-PENTANONE, 4-HYDROPEROXY-4-METHYL-", "inchikey": "TVLYPTZVJFAYSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-5(7)4-6(2,3)9-8/h8H,4H2,1-3H3", "smiles": "CC(=O)CC(C)(C)OO"}, {"compound_id": 3228232, "pref_name": "1-CHLORO-1-METHYLCYCLODODECANE", "inchikey": "DSJJQDXJAMVJGI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25Cl/c1-13(14)11-9-7-5-3-2-4-6-8-10-12-13/h2-12H2,1H3", "smiles": "ClC1(C)CCCCCCCCCCC1"}, {"compound_id": 3259849, "pref_name": "C20-SAS", "inchikey": "SDWPANLVMNASEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O3S/c1-3-5-7-9-11-13-15-17-19-20(24(21,22)23)18-16-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,21,22,23)", "smiles": "O=S(O)(=O)C(CCCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3436987, "pref_name": "2-AMINO-4-(2-(4-FLUOROPHENYL)-1H-INDOL-3-YL)-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "VNFZRKAIISGCQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22FN3O2/c1-26(2)11-19(31)23-20(12-26)32-25(29)17(13-28)21(23)22-16-5-3-4-6-18(16)30-24(22)14-7-9-15(27)10-8-14/h3-10,21,30H,11-12,29H2,1-2H3", "smiles": "CC1(C)CC2=C(C(C(=C(N)O2)C#N)c3c([nH]c4ccccc34)c5ccc(F)cc5)C(=O)C1"}, {"compound_id": 2128108, "pref_name": "RUZASVIR", "inchikey": "LTSZWQVAHDFPNW-PRMCSTHUSA-N", "inchi": "InChI=1S/C49H56N10O7S/c1-25(2)40(55-48(62)64-5)45(60)57-17-7-9-35(57)42-50-22-32(53-42)28-14-16-34-30(19-28)20-37-31-15-13-29(21-38(31)66-47(59(34)37)39-24-52-44(67-39)27-11-12-27)33-23-51-43(54-33)36-10-8-18-58(36)46(61)41(26(3)4)56-49(63)65-6/h13-16,19-27,35-36,40-41,47H,7-12,17-18H2,1-6H3,(H,50,53)(H,51,54)(H,55,62)(H,56,63)/t35-,36-,40-,41-,47-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2cnc(C4CC4)s2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C"}, {"compound_id": 3438098, "pref_name": "N-[(1-METHYL-1H-PYRAZOLE-4-YL)CARBONYL]-N'-(4-S-BUTYLPHENYL)-THIOUREA", "inchikey": "LTRCULHPAMDYMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4OS/c1-4-11(2)12-5-7-14(8-6-12)18-16(22)19-15(21)13-9-17-20(3)10-13/h5-11H,4H2,1-3H3,(H2,18,19,21,22)", "smiles": "CCC(C)c1ccc(NC(=S)NC(=O)c2cnn(C)c2)cc1"}, {"compound_id": 3205302, "pref_name": "6-BENZYLPYRIDIN-2-AMINE", "inchikey": "HVYIQDPDESDLFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c13-12-8-4-7-11(14-12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)", "smiles": "Nc1nc(Cc2ccccc2)ccc1"}, {"compound_id": 3447587, "pref_name": "2-(4-(3-BROMOPROP-2-YNYL)-7-FLUORO-3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "SCGIZBUYDZJANG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H10BrFN2O4/c20-6-3-7-22-15-9-14(13(21)8-16(15)27-10-17(22)24)23-18(25)11-4-1-2-5-12(11)19(23)26/h1-2,4-5,8-9H,7,10H2", "smiles": "Fc1cc2OCC(=O)N(CC#CBr)c2cc1N3C(=O)c4ccccc4C3=O"}, {"compound_id": 3226232, "pref_name": "MERCURY,ETHYL(1,4,5,6,7,7-HEXACHLORO-5-NORBORNENE-2,3-DICARBOXIMIDATO)-", "inchikey": "HTCXJNNIWILFQQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H3Cl6NO2.C2H5.Hg/c10-3-4(11)8(13)2-1(5(17)16-6(2)18)7(3,12)9(8,14)15;1-2;/h1-2H,(H,16,17,18);1H2,2H3;/q;;+1/p-1", "smiles": "CC[Hg]N1C(=O)C2C(C1=O)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl"}, {"compound_id": 3235293, "pref_name": "C8 ALKYL AMIDOPROPYLBETAINE", "inchikey": "FRISKCWGYVTMGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32N2O3/c1-4-5-6-7-8-9-11-15(19)17-12-10-13-18(2,3)14-16(20)21/h4-14H2,1-3H3,(H-,17,19,20,21)", "smiles": "[O-]C(C[N+](C)(C)CCCNC(CCCCCCCC)=O)=O"}, {"compound_id": 3449476, "pref_name": "(S)-1-(2,5-DIFLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "OAEKWXXKJYAKAJ-JTQLQIEISA-N", "inchi": "InChI=1S/C15H14F2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-14-9-12(16)7-8-13(14)17/h2-10H,1H3,(H2,18,19,20)/t10-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cc(F)ccc1F)c2ccccc2"}, {"compound_id": 3434310, "pref_name": "(E/Z)-13-(2-(O-TOLYLOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "OHTXPRWOKBEBDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35NO5/c1-20-13-10-11-16-22(20)29-19-24(27)30-25-21-14-8-6-4-2-3-5-7-9-17-23(26)28-18-12-15-21/h10-11,13,16H,2-9,12,14-15,17-19H2,1H3", "smiles": "Cc1ccccc1OCC(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3441052, "pref_name": "METHYL 4-N-OCTYLBENZOATE", "inchikey": "NKSKNAWLKUQLNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18-2/h10-13H,3-9H2,1-2H3", "smiles": "CCCCCCCCc1ccc(cc1)C(=O)OC"}, {"compound_id": 3452821, "pref_name": "(2R)-2-({[1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}AMINO)-3-PHENYL PROPANOIC ACID", "inchikey": "XCNJVFYVDGAXRS-QGZVFWFLSA-N", "inchi": "InChI=1S/C22H19F3N2O4/c1-2-27-12-16(19(28)15-9-8-14(11-18(15)27)22(23,24)25)20(29)26-17(21(30)31)10-13-6-4-3-5-7-13/h3-9,11-12,17H,2,10H2,1H3,(H,26,29)(H,30,31)/t17-/m1/s1", "smiles": "CCN1C=C(C(=O)N[C@H](Cc2ccccc2)C(=O)O)C(=O)c3ccc(cc13)C(F)(F)F"}, {"compound_id": 3246828, "pref_name": "GALANGIN", "inchikey": "VCCRNZQBSJXYJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H", "smiles": "C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O"}, {"compound_id": 3434203, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(METHYLSULFINYL)-5-(2,2,2-TRICHLORO-1-PROPOXYETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "WWYXLBWYJLDNSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl5F3N4O2S/c1-3-4-31-15(16(20,21)22)27-14-13(32(2)30)11(7-26)28-29(14)12-9(18)5-8(6-10(12)19)17(23,24)25/h5-6,15,27H,3-4H2,1-2H3", "smiles": "CCCOC(Nc1c([S+](C)[O-])c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)C(Cl)(Cl)Cl"}, {"compound_id": 3435582, "pref_name": "N-(2-CHLOROBENZOYL)-N'-[5-(4'-FLUOROPHENYL)-2-FUROYL]HYDRAZINE", "inchikey": "VBFQARQFEOMPDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClFN2O3/c19-14-4-2-1-3-13(14)17(23)21-22-18(24)16-10-9-15(25-16)11-5-7-12(20)8-6-11/h1-10H,(H,21,23)(H,22,24)", "smiles": "Fc1ccc(cc1)c2oc(cc2)C(=O)NNC(=O)c3ccccc3Cl"}, {"compound_id": 3447289, "pref_name": "(-)-FENCHONE", "inchikey": "LHXDLQBQYFFVNW-OMNKOJBGSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7?,10-/m1/s1", "smiles": "C[C@@]12CCC(C1)C(C)(C)C2=O"}, {"compound_id": 3452418, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-METHYL 9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXYLATE", "inchikey": "ZJOMBWSBLZDZAK-DEGRCIOYSA-N", "inchi": "InChI=1S/C20H29NO3/c1-19-9-7-15-13(14(19)4-5-16(19)18(23)24-3)11-21-17-10-12(22)6-8-20(15,17)2/h10,13-16,21H,4-9,11H2,1-3H3/t13-,14-,15-,16+,19-,20+/m0/s1", "smiles": "COC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3429066, "pref_name": "(Z)-1,3-DIFLUORO-5-(4-FLUOROSTYRYL)BENZENE ", "inchikey": "AISCLLWJTMIDPD-UPHRSURJSA-N", "inchi": "InChI=1S/C14H9F3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9H/b2-1-", "smiles": "Fc1ccc(\\C=C/c2cc(F)cc(F)c2)cc1"}, {"compound_id": 3255042, "pref_name": "TRI-SEC-BUTYLPHENOL", "inchikey": "PIHPRZNPMVNXGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O/c1-7-12(4)15-10-11-16(19)18(14(6)9-3)17(15)13(5)8-2/h10-14,19H,7-9H2,1-6H3", "smiles": "OC1=CC=C(C(=C1C(C)CC)C(C)CC)C(C)CC"}, {"compound_id": 2126024, "pref_name": "BMS-754807", "inchikey": "LQVXSNNAFNGRAH-QHCPKHFHSA-N", "inchi": "InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1", "smiles": "C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1"}, {"compound_id": 3248591, "pref_name": "2,6-XYLYL METHACRYLATE", "inchikey": "UWDKOKUSUKKWOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-8(2)12(13)14-11-9(3)6-5-7-10(11)4/h5-7H,1H2,2-4H3", "smiles": "CC(=C)C(=O)Oc1c(C)cccc1C"}, {"compound_id": 3255809, "pref_name": "RHODIZONIC ACID", "inchikey": "WCJLIWFWHPOTAC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H", "smiles": "O=C1C(=O)C(=O)C(O)=C(O)C1=O"}, {"compound_id": 2324755, "pref_name": "ZAVEGEPANT", "inchikey": "JJVAPHYEOZSKJZ-JGCGQSQUSA-N", "inchi": "InChI=1S/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/t32-/m1/s1", "smiles": "Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12"}, {"compound_id": 3229521, "pref_name": "1-CHLORO-3-[ETHYL[3-METHYL-4-[(5-NITROTHIAZOL-2-YL)AZO]PHENYL]AMINO]PROPAN-2-OL", "inchikey": "DFLFULOEUOENOW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18ClN5O3S/c1-3-20(9-12(22)7-16)11-4-5-13(10(2)6-11)18-19-15-17-8-14(25-15)21(23)24/h4-6,8,12,22H,3,7,9H2,1-2H3", "smiles": "O=[N+]([O-])C=1SC(N=NC2=CC=C(C=C2C)N(CC)CC(O)CCl)=NC1"}, {"compound_id": 3233262, "pref_name": "ALPHA-METHYLDOPAMINE", "inchikey": "KSRGADMGIRTXAF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3", "smiles": "CC(N)CC1=CC(O)=C(O)C=C1"}, {"compound_id": 3236891, "pref_name": "PROPANE, 2-(DIFLUOROIODOMETHYL)-1,1,1,2,3,3,3-HEPTAFLUORO-", "inchikey": "YXIILCMWJHESKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F9I/c5-1(2(6,7)8,3(9,10)11)4(12,13)14", "smiles": "FC(F)(F)C(F)(C(F)(F)F)C(F)(F)I"}, {"compound_id": 2128048, "pref_name": "RICOLINOSTAT", "inchikey": "QGZYDVAGYRLSKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)", "smiles": "O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO"}, {"compound_id": 3239321, "pref_name": "5-HYDROXY-3P,4P,5P-TRIMETHOXYFLAVONE, 7-O-GLUCURONIDE", "inchikey": "KEMQFZFXWQLCKM-MJRVOHGCSA-N", "inchi": "InChI=1S/C24H24O13/c1-32-15-4-9(5-16(33-2)21(15)34-3)13-8-12(26)17-11(25)6-10(7-14(17)36-13)35-24-20(29)18(27)19(28)22(37-24)23(30)31/h4-8,18-20,22,24-25,27-29H,1-3H3,(H,30,31)/t18-,19-,20+,22-,24+/m0/s1", "smiles": "COc1cc(cc(c1OC)OC)c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3443365, "pref_name": "2-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)-N-(5-3-METHOXYPHENYL-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "AJILCJHLKNHNAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O4S2/c1-22-8-4-2-3-7(5-8)12-17-18-13(24-12)15-10(19)6-9-11(20)16-14(21)23-9/h2-5,9H,6H2,1H3,(H,15,18,19)(H,16,20,21)", "smiles": "COc1cccc(c1)c2nnc(NC(=O)CC3SC(=O)NC3=O)s2"}, {"compound_id": 3242857, "pref_name": "4'-ACETYLBIPHENYL", "inchikey": "QCZZSANNLWPGEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,1H3", "smiles": "CC(=O)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3457607, "pref_name": "ACONITANE-8,13,14,15-TETROL,4-(METHOXYMETHYL)-20-METHYL-1,6,16-TRIMETHOXY-8-ACETATE 14-BENZOATE,HYDROBROMIDE(1-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)", "inchikey": "QJUUTBMHIVNBSD-OKWDAJIESA-N", "inchi": "InChI=1S/C33H45NO10.BrH/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32;/h7-11,19-28,36,38H,12-16H2,1-6H3;1H/t19-,20+,21-,22-,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-;/m1./s1", "smiles": "Br.COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@H]([C@H](OC)[C@H]13)C4N(C)C2"}, {"compound_id": 3210158, "pref_name": "BUTANOIC ACID, 3-METHYL-, 5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL ESTER", "inchikey": "VYQSSWZYPCCBRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3", "smiles": "O=C(OC1CC(CCC1C(C)C)C)CC(C)C"}, {"compound_id": 3261198, "pref_name": "2,7-DI-TERT.BUTYL FLUORENE", "inchikey": "DFZYPLLGAQIQTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18/h7-10,12-13H,11H2,1-6H3", "smiles": "CC(C)(C)C1=CC2=C(C=C1)C1=C(C2)C=C(C=C1)C(C)(C)C"}, {"compound_id": 3205515, "pref_name": "8-HYDROXYCAMPHOR", "inchikey": "DJQYBVLXBVJHMU-ZRJGNOHYSA-N", "inchi": "InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7?,10-/m0/s1", "smiles": "CC1(C)[C@H]2CC(=O)[C@]1(C)CC2O"}, {"compound_id": 3430526, "pref_name": "4-METHOXYSALICYLIC ACID", "inchikey": "MRIXVKKOHPQOFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)", "smiles": "COc1ccc(C(=O)O)c(O)c1"}, {"compound_id": 3435282, "pref_name": "3-((2-NITROPHENYL)DISULFANYL)-5-P-TOLYL-1H-1,2,4-TRIAZOLE", "inchikey": "JXUABTCWEVRWNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4O2S2/c1-10-6-8-11(9-7-10)14-16-15(18-17-14)23-22-13-5-3-2-4-12(13)19(20)21/h2-9H,1H3,(H,16,17,18)", "smiles": "Cc1ccc(cc1)c2nc(SSc3ccccc3[N+](=O)[O-])n[nH]2"}, {"compound_id": 3198170, "pref_name": "DICHLOROMETHYLTETRADECYLSILANE", "inchikey": "NISIPWQFNIQVEM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32Cl2Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15(16)17/h15H,2-14,18H2,1H3", "smiles": "ClC(Cl)[SiH2]CCCCCCCCCCCCCC"}, {"compound_id": 3436258, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(2-FLUOROPHENYL)UREA", "inchikey": "MEYMGEFEKABTNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10FN3OS/c15-9-5-1-2-6-10(9)16-13(19)18-14-17-11-7-3-4-8-12(11)20-14/h1-8H,(H2,16,17,18,19)", "smiles": "Fc1ccccc1NC(=O)Nc2nc3ccccc3s2"}, {"compound_id": 3208366, "pref_name": "INGENOL-3-DODECANOATE", "inchikey": "CUPXSRUXWRMVAW-NRCSZYEJSA-N", "inchi": "InChI=1S/C35H56O6/c1-9-10-11-12-13-14-15-16-17-18-26(37)41-28-23(2)19-34-24(3)20-32(7)30(4,5)33(32,8)31(6,29(34)39)21-25(22-36)27(38)35(28,34)40/h19,21,24,27-28,36,38,40H,9-18,20,22H2,1-8H3/t24-,27-,28+,31-,32+,33+,34+,35+/m1/s1", "smiles": "CCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@](C2=O)([C@]4([C@](C4(C)C)(C[C@H]3C)C)C)C)CO)O)O)C"}, {"compound_id": 3231170, "pref_name": "6-HYDROXY-ECABAPIDE", "inchikey": "HHTJYUYIEQTITM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O5/c1-21-20(26)15-11-14(5-6-16(15)24)23-12-19(25)22-9-8-13-4-7-17(27-2)18(10-13)28-3/h4-7,10-11,23-24H,8-9,12H2,1-3H3,(H,21,26)(H,22,25)", "smiles": "CN=C(c1cc(ccc1O)NCC(=NCCc1ccc(c(c1)OC)OC)O)O"}, {"compound_id": 3430557, "pref_name": "CARYOPHYLLENE", "inchikey": "NPNUFJAVOOONJE-FLFDDASRSA-N", "inchi": "InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1", "smiles": "C\\C\\1=C\\CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1"}, {"compound_id": 3260451, "pref_name": "HEXANOIC ACID, 2-ETHYL-, COMPD. WITH 2,4,6-TRIS[(DIMETHYLAMINO)METHYL]PHENOL (3:1)", "inchikey": "HTKGRPSAFVPIOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H27N3O.3C8H16O2/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6;3*1-3-5-6-7(4-2)8(9)10/h7-8,19H,9-11H2,1-6H3;3*7H,3-6H2,1-2H3,(H,9,10)", "smiles": "CCCCC(CC)C(O)=O.CCCCC(CC)C(O)=O.CCCCC(CC)C(O)=O.CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1"}, {"compound_id": 3242256, "pref_name": "BENZENE, 1-BROMO-3-NITRO-", "inchikey": "FWIROFMBWVMWLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1cccc(Br)c1"}, {"compound_id": 3216603, "pref_name": "1,1,2,3,4,4,4-HEPTAFLUORO-3-(TRIFLUOROMETHYL)BUT-1-ENE", "inchikey": "CPAQQPJFMVGXBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F10/c6-1(2(7)8)3(9,4(10,11)12)5(13,14)15", "smiles": "FC(F)=C(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3446593, "pref_name": "3,5-DICHLORO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "PPGHFTPSNYJWST-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H3Cl3F6N4O4/c14-4-2-5(15)11(24-10(4)13(20,21)22)23-8-6(25(27)28)1-3(12(17,18)19)7(16)9(8)26(29)30/h1-2H,(H,23,24)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2nc(c(Cl)cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3251124, "pref_name": "3-(OCTADECYLOXY)-1,2-PROPANEDIOL", "inchikey": "OGBUMNBNEWYMNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOCC(O)CO"}, {"compound_id": 3245285, "pref_name": "2-NAPHTHYL LACTATE", "inchikey": "RTXHNOBSQMHTSB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12O3/c1-9(14)13(15)16-12-7-6-10-4-2-3-5-11(10)8-12/h2-9,14H,1H3", "smiles": "O=C(OC=1C=CC=2C=CC=CC2C1)C(O)C"}, {"compound_id": 3452264, "pref_name": "1-(4-CHLORO-PHENYL)-3-[2-(6-NITRO-4-OXO-2-PHENYL-4H-QUINAZOLIN-3-YL)-ETHYL]-UREA.", "inchikey": "KMOPOCHKTBMSHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18ClN5O4/c24-16-6-8-17(9-7-16)26-23(31)25-12-13-28-21(15-4-2-1-3-5-15)27-20-11-10-18(29(32)33)14-19(20)22(28)30/h1-11,14H,12-13H2,(H2,25,26,31)", "smiles": "[O-][N+](=O)c1ccc2N=C(N(CCNC(=O)Nc3ccc(Cl)cc3)C(=O)c2c1)c4ccccc4"}, {"compound_id": 3255081, "pref_name": "ACETIC ACID, (METHYLTHIO)-, BUTYL ESTER", "inchikey": "QXJSYAFLDDZIQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2S/c1-3-4-5-9-7(8)6-10-2/h3-6H2,1-2H3", "smiles": "CCCCOC(=O)CSC"}, {"compound_id": 3195556, "pref_name": "VINYLGLYCINE", "inchikey": "RQVLGLPAZTUBKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)", "smiles": "NC(C=C)C(O)=O"}, {"compound_id": 3240047, "pref_name": "[D-MET(O)1,D-MEO-GLU6]MC\u2010LR", "inchikey": "RHTINHKLEAGZRI-MPCZMROASA-N", "inchi": "InChI=1S/C52H80N10O13S/c1-29(2)26-40-49(69)61-43(50(70)71)33(6)45(65)57-37(18-15-24-55-52(53)54)47(67)56-36(20-19-30(3)27-31(4)41(74-9)28-35-16-13-12-14-17-35)32(5)44(64)59-39(51(72)75-10)21-22-42(63)62(8)34(7)46(66)58-38(48(68)60-40)23-25-76(11)73/h12-14,16-17,19-20,27,29,31-33,36-41,43H,7,15,18,21-26,28H2,1-6,8-11H3,(H,56,67)(H,57,65)(H,58,66)(H,59,64)(H,60,68)(H,61,69)(H,70,71)(H4,53,54,55)/b20-19+,30-27+/t31-,32-,33-,36-,37-,38+,39+,40-,41-,43+,76?/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CCS(C)=O)=O)=C)CC[C@H](C(OC)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3199171, "pref_name": "P-PROPOXYPHENYL TRANS-4-PENTYLCYCLOHEXANECARBOXYLATE", "inchikey": "ZAUPPIHFDVKVJM-IYARVYRRSA-N", "inchi": "InChI=1/C21H32O3/c1-3-5-6-7-17-8-10-18(11-9-17)21(22)24-20-14-12-19(13-15-20)23-16-4-2/h12-15,17-18H,3-11,16H2,1-2H3", "smiles": "O=C(OC1=CC=C(OCCC)C=C1)C2CCC(CCCCC)CC2"}, {"compound_id": 3454717, "pref_name": "5-(CHLOROMETHYL)-5-ETHYL-2-(3-METHYL-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)THIAZOL-4(5H)-ONE", "inchikey": "RTWXEKVBUSNILF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN2O2S/c1-3-15(9-16)13(19)17-14(21-15)18-10(2)8-20-12-7-5-4-6-11(12)18/h4-7,10H,3,8-9H2,1-2H3", "smiles": "CCC1(CCl)SC(=NC1=O)N2C(C)COc3ccccc23"}, {"compound_id": 3447861, "pref_name": "4-(2-PHENOXYHEXYLOXY)BENZOIC ACID", "inchikey": "AKGODYSHFSGJST-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O4/c1-2-3-7-18(23-17-8-5-4-6-9-17)14-22-16-12-10-15(11-13-16)19(20)21/h4-6,8-13,18H,2-3,7,14H2,1H3,(H,20,21)", "smiles": "CCCCC(COc1ccc(cc1)C(=O)O)Oc2ccccc2"}, {"compound_id": 3200150, "pref_name": "2-(2-(TRIDECYLOXY)ETHOXY)ETHANOL", "inchikey": "RTRMBXZHMWADJB-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCOCCOCCO"}, {"compound_id": 3237066, "pref_name": "4-ISOTHIOCYANATOANILINE", "inchikey": "SBABYCHYIKHAAW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6N2S/c8-6-1-3-7(4-2-6)9-5-10/h1-4H,8H2", "smiles": "S=C=NC1=CC=C(N)C=C1"}, {"compound_id": 2124195, "pref_name": "HYDROCODONE BITARTRATE", "inchikey": "IUAXSWPNEQYKDR-GXTZACRKSA-N", "inchi": "InChI=1S/C18H21NO3.C4H6O6.2H2O/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;5-1(3(7)8)2(6)4(9)10;;/h3,6,11-12,17H,4-5,7-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10);2*1H2/t11-,12+,17-,18-;;;/m0.../s1", "smiles": "COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3212931, "pref_name": "[P-(DIMETHYLAMINO)PHENYL]LITHIUM", "inchikey": "CGXZZFXDSYNSBH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N.Li/c1-9(2)8-6-4-3-5-7-8;/h4-7H,1-2H3;/rC8H10LiN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3", "smiles": "[Li]c1ccc(cc1)N(C)C"}, {"compound_id": 3193473, "pref_name": "TRIMAZOSIN", "inchikey": "YNZXWQJZEDLQEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N5O6/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23)", "smiles": "COc1cc2c(N)nc(nc2c(OC)c1OC)N1CCN(CC1)C(=O)OCC(C)(C)O"}, {"compound_id": 3454492, "pref_name": "(E)-METHYL 2-(2-((8-ACETYL-4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "AWINAZZTMSETHB-CPNJWEJPSA-N", "inchi": "InChI=1S/C24H22O7/c1-14-11-21(26)31-23-17(14)9-10-20(22(23)15(2)25)30-12-16-7-5-6-8-18(16)19(13-28-3)24(27)29-4/h5-11,13H,12H2,1-4H3/b19-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C(=CC(=O)Oc3c2C(=O)C)C"}, {"compound_id": 3241388, "pref_name": "FMC 25213", "inchikey": "MROZEXUYEGHFEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-4-14-16-10-15(3,11-17-14)18-9-13-8-6-5-7-12(13)2/h5-8,14H,4,9-11H2,1-3H3", "smiles": "CCC1OCC(C)(CO1)OCc2ccccc2C"}, {"compound_id": 2318886, "pref_name": "ARUNDIC ACID", "inchikey": "YCYMCMYLORLIJX-SNVBAGLBSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1", "smiles": "CCCCCC[C@@H](CCC)C(=O)O"}, {"compound_id": 3245413, "pref_name": "METHYL S-(ACETAMIDOMETHYL)-L-CYSTEINATE MONOHYDROCHLORIDE", "inchikey": "SWGUWWDKZWLJLN-RGMNGODLSA-N", "inchi": "InChI=1S/C7H14N2O3S/c1-5(10)9-4-13-3-6(8)7(11)12-2/h6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m1/s1", "smiles": "Cl.COC(=O)C(N)CSCNC(=O)C"}, {"compound_id": 3235451, "pref_name": "PYRIDINE, 4-[2-(1-PIPERIDINYL)ETHYL]-", "inchikey": "ICBUOQBBEUSCAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2/c1-2-9-14(10-3-1)11-6-12-4-7-13-8-5-12/h4-5,7-8H,1-3,6,9-11H2", "smiles": "C(Cc1ccncc1)N1CCCCC1"}, {"compound_id": 3234880, "pref_name": "2(4H)-BENZOFURANONE, 5,6,7,7A-TETRAHYDRO-3,6-DIMETHYL-", "inchikey": "VUVQBYIJRDUVHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3", "smiles": "CC1CCC2=C(C)C(=O)OC2C1"}, {"compound_id": 3208986, "pref_name": "DOCOSYL METHACRYLATE", "inchikey": "OCDWICPYKQMQSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(2)3/h2,4-24H2,1,3H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3205343, "pref_name": "((4-((2,6-DICYANO-4-NITROPHENYL)AZO)-3-METHYLPHENYL)AMINO)HEXYL ACETATE", "inchikey": "ARSKJXYLLONUAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N6O4/c1-4-5-8-28(9-10-33-17(3)30)20-6-7-22(16(2)11-20)26-27-23-18(14-24)12-21(29(31)32)13-19(23)15-25/h6-7,11-13H,4-5,8-10H2,1-3H3", "smiles": "CCCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])C#N"}, {"compound_id": 3246104, "pref_name": "11\u00df,21-DIHYDROXY-2'-METHYL-16\u00df-5'H-PREGN-4-ENO[17,16-D]OXAZOLE-3,20-DIONE", "inchikey": "FFCGTEHFZJEQAV-UHFFFAOYSA-N", "inchi": "InChI=1/C23H31NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h8,15-17,19-20,25,27H,4-7,9-11H2,1-3H3", "smiles": "O=C1C=C2CCC3C4CC5OC(=NC5(C(=O)CO)C4(C)CC(O)C3C2(C)CC1)C"}, {"compound_id": 3196299, "pref_name": "1,1,1,3,5,7,7,7-OCTAMETHYLTETRASILOXANE", "inchikey": "LBPUHXCOWXUVCE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H26O3Si4/c1-12(10-14(3,4)5)9-13(2)11-15(6,7)8/h12-13H,1-8H3", "smiles": "O([SiH](O[Si](C)(C)C)C)[SiH](O[Si](C)(C)C)C"}, {"compound_id": 3238822, "pref_name": "TRISODIUM 4-AMINO-3-[[4-[[4-[(2,4-DIHYDROXYPHENYL)AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "VTAFVVOOWRRPBX-UHFFFAOYSA-K", "inchi": "InChI=1/C34H26N8O12S3.3Na/c35-31-30-18(15-29(57(52,53)54)33(34(30)45)42-38-20-4-2-1-3-5-20)14-28(56(49,50)51)32(31)41-39-22-10-12-25(27(16-22)55(46,47)48)36-19-6-8-21(9-7-19)37-40-24-13-11-23(43)17-26(24)44;;;/h1-17,36,43-45H,35H2,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(NC4=CC=C(N=NC5=CC=C(O)C=C5O)C=C4)C(=C3)S(=O)(=O)[O-])C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]"}, {"compound_id": 3258551, "pref_name": "TETRASODIUM 7-[[4-[[(2,3-DICHLORO-6-QUINOXALINYL)CARBONYL]AMINO]-5-SULPHONATO-1-NAPHTHYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONATE", "inchikey": "VPMRIEZGYICHGJ-UHFFFAOYSA-J", "inchi": "InChI=1/C29H17Cl2N5O13S4.4Na/c30-27-28(31)33-22-8-13(4-5-20(22)32-27)29(37)34-21-7-6-19(16-2-1-3-23(26(16)21)51(41,42)43)36-35-14-9-17-18(24(10-14)52(44,45)46)11-15(50(38,39)40)12-25(17)53(47,48)49;;;;/h1-12H,(H,34,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC(N=NC=2C=C3C(C=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=C(C2)S(=O)(=O)[O-])=C4C=CC=C(C14)S(=O)(=O)[O-])C5=CC=C6N=C(Cl)C(Cl)=NC6=C5"}, {"compound_id": 3433709, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-2-METHOXYBENZOHYDRAZIDE", "inchikey": "PUKQUTSJNLMGLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O3/c1-19(2,3)21(20-17(22)14-10-6-5-7-11-14)18(23)15-12-8-9-13-16(15)24-4/h5-13H,1-4H3,(H,20,22)", "smiles": "COc1ccccc1C(=O)N(NC(=O)c2ccccc2)C(C)(C)C"}, {"compound_id": 3442644, "pref_name": "1-METHYL-2,5-DIOXO-4-(4-TOLYL)-1,2,3,4,5,7,8,9-OCTAHYDRO[1,4]DIAZEPINO[5,6-B]PYRROLIZINE-10-CARBONITRILE", "inchikey": "DSQISNIVVFUUNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O2/c1-12-5-7-13(8-6-12)23-11-16(24)21(2)17-14(10-20)15-4-3-9-22(15)18(17)19(23)25/h5-8H,3-4,9,11H2,1-2H3", "smiles": "CN1C(=O)CN(C(=O)c2c1c(C#N)c3CCCn23)c4ccc(C)cc4"}, {"compound_id": 3446871, "pref_name": "3-METHOXYMETHYLTHIO-4-PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "XTKCAHLMCPUOFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3OS/c1-14-8-15-10-12-11-7-13(10)9-5-3-2-4-6-9/h2-7H,8H2,1H3", "smiles": "COCSc1nncn1c2ccccc2"}, {"compound_id": 3214039, "pref_name": "[(DIFLUOROMETHYL)THIO]BENZENE", "inchikey": "KDNBCPHMQJEQLV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F2S/c8-7(9)10-6-4-2-1-3-5-6/h1-5,7H", "smiles": "FC(F)SC=1C=CC=CC1"}, {"compound_id": 3247290, "pref_name": "2,4,6-TRIIODOBENZENE-1,3,5-TRICARBONYL TRICHLORIDE", "inchikey": "UEQABUISLVYURQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9Cl3I3O3/c10-7(16)1-4(13)2(8(11)17)6(15)3(5(1)14)9(12)18", "smiles": "ClC(=O)c1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I"}, {"compound_id": 3215647, "pref_name": "METHYL 3-OXOHEXADECANOATE", "inchikey": "OEEDRMFBAHHVQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)CC(=O)OC"}, {"compound_id": 3239863, "pref_name": "1-PHENYL-3-(2-PHENYLPROPYL)INDAN", "inchikey": "JOJLONCHKZAGGP-UHFFFAOYSA-N", "inchi": "InChI=1/C24H24/c1-18(19-10-4-2-5-11-19)16-21-17-24(20-12-6-3-7-13-20)23-15-9-8-14-22(21)23/h2-15,18,21,24H,16-17H2,1H3", "smiles": "C=1C=CC(=CC1)C2C=3C=CC=CC3C(C2)CC(C=4C=CC=CC4)C"}, {"compound_id": 3255424, "pref_name": "N2-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]-L-GLUTAMINE", "inchikey": "IZKGGDFLLNVXNZ-KRWDZBQOSA-N", "inchi": "InChI=1/C20H20N2O5/c21-18(23)10-9-17(19(24)25)22-20(26)27-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H2,21,23)(H,22,26)(H,24,25)", "smiles": "O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCC(=O)N"}, {"compound_id": 3447296, "pref_name": "(2S,3R,4S,6S)-2-(6-(3-ACETOXY-8-(ACETOXYMETHYL)-2,6,10,12-TETRAMETHYLOCTADECA-4,6,9-TRIEN-2-YL)-4-METHOXY-2-OXO-2H-PYRAN-3-YL)-6-(ACETOXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4-DIYL DIACETATE", "inchikey": "WMFOQNFCNFWIOX-RLOXDLHXSA-N", "inchi": "InChI=1S/C45H66O14/c1-13-14-15-16-17-27(2)20-29(4)22-35(25-53-30(5)46)21-28(3)18-19-39(56-33(8)49)45(10,11)40-24-37(52-12)41(44(51)59-40)43-42(57-34(9)50)38(55-32(7)48)23-36(58-43)26-54-31(6)47/h18-19,21-22,24,27,35-36,38-39,42-43H,13-17,20,23,25-26H2,1-12H3/b19-18+,28-21+,29-22-/t27?,35?,36-,38-,39?,42+,43-/m0/s1", "smiles": "CCCCCCC(C)C\\C(=C/C(COC(=O)C)\\C=C(/C)\\C=C\\C(OC(=O)C)C(C)(C)C1=CC(=C([C@@H]2O[C@H](COC(=O)C)C[C@H](OC(=O)C)[C@H]2OC(=O)C)C(=O)O1)OC)\\C"}, {"compound_id": 3232767, "pref_name": "3-DECYLDIHYDROFURAN-2,5-DIONE", "inchikey": "YOWKKGPNCDIFFB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O3/c1-2-3-4-5-6-7-8-9-10-12-11-13(15)17-14(12)16/h12H,2-11H2,1H3", "smiles": "O=C1OC(=O)C(C1)CCCCCCCCCC"}, {"compound_id": 3232271, "pref_name": "3',5'-DIHYDROXYACETOPHENONE", "inchikey": "WQXWIKCZNIGMAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3", "smiles": "CC(=O)c1cc(O)cc(O)c1"}, {"compound_id": 3243538, "pref_name": "2,2-DICHLOROETHANE-1,1-DIOL", "inchikey": "RUUBIFVWPACNLY-UHFFFAOYSA-N", "inchi": "InChI=1/C2H4Cl2O2/c3-1(4)2(5)6/h1-2,5-6H", "smiles": "ClC(Cl)C(O)O"}, {"compound_id": 3203807, "pref_name": "BIORESMETHRIN", "inchikey": "VEMKTZHHVJILDY-UXHICEINSA-N", "inchi": "InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1", "smiles": "CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCc2cc(oc2)Cc3ccccc3)C"}, {"compound_id": 3242810, "pref_name": "DISODIUM 5-[[2,4-DIHYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]-5-[(4-NITROPHENYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "ISORXBGSVPSTPO-UHFFFAOYSA-L", "inchi": "InChI=1/C34H21N11O16S2.2Na/c46-27-10-9-21(45(54)55)13-23(27)37-42-31-32(47)25(39-35-17-1-5-19(6-2-17)43(50)51)15-26(33(31)48)40-38-24-14-22(62(56,57)58)11-16-12-28(63(59,60)61)30(34(49)29(16)24)41-36-18-3-7-20(8-4-18)44(52)53;;/h1-15,46-49H,(H,56,57,58)(H,59,60,61);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC(=CC4=CC(=C(N=NC5=CC=C(C=C5)[N+](=O)[O-])C(O)=C34)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=C(N=NC6=CC(=CC=C6O)[N+](=O)[O-])C2O)C=C1"}, {"compound_id": 3196421, "pref_name": "PARAPENZOLATE BROMIDE", "inchikey": "NHTZWXHFTDRAEO-UHFFFAOYSA-M", "inchi": "InChI=1/C21H26NO3.BrH/c1-22(2)15-13-19(14-16-22)25-20(23)21(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19,24H,13-16H2,1-2H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(OC1CC[N+](C)(C)CC1)C(O)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3232508, "pref_name": "6A,9-DIFLUORO-11\u00df,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-VALERATE", "inchikey": "HHJIUUAMYGBVSD-YTFFSALGSA-N", "inchi": "InChI=1/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(C(=O)COC(=O)CCCC)C4(C)CC(O)C32F)C"}, {"compound_id": 3441152, "pref_name": "2-(2-FLUOROPHENYL)CHROMAN-4-ONE", "inchikey": "BTEUTCCTSCKMNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11FO2/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15H,9H2", "smiles": "Fc1ccccc1C2CC(=O)c3ccccc3O2"}, {"compound_id": 3196521, "pref_name": "6-BROMO-2-NAPHTHYL ACETATE", "inchikey": "IXQUUGRFWVXBEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9BrO2/c1-8(14)15-12-5-3-9-6-11(13)4-2-10(9)7-12/h2-7H,1H3", "smiles": "CC(=O)Oc1cc2c(cc1)cc(Br)cc2"}, {"compound_id": 3431212, "pref_name": "2-(2-METHYL-1H-IMIDAZOL-1-YL)-1-(4-NITROPHENYL)ETHANONE", "inchikey": "SDQNOFICLCGYFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O3/c1-9-13-6-7-14(9)8-12(16)10-2-4-11(5-3-10)15(17)18/h2-7H,8H2,1H3", "smiles": "Cc1nccn1CC(=O)c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3209320, "pref_name": "3',4'-DIHYDRO-7'-METHOXYSPIRO(CYCLOPENTANE-1,2'(1'H)-NAPHTHALENE)-1'-ONE", "inchikey": "IJJBMVWHWLHEAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O2/c1-17-12-5-4-11-6-9-15(7-2-3-8-15)14(16)13(11)10-12/h4-5,10H,2-3,6-9H2,1H3", "smiles": "COc1cc2c(CCC3(CCCC3)C2=O)cc1"}, {"compound_id": 3449558, "pref_name": "1-PHENYL-3-(5-CHLOROBENZIMIDAZOL-2-YL)ACYLUREA", "inchikey": "MPMXSCYQPZXKDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN4O2/c16-9-6-7-11-12(8-9)19-13(18-11)14(21)20-15(22)17-10-4-2-1-3-5-10/h1-8H,(H,18,19)(H2,17,20,21,22)", "smiles": "Clc1ccc2[nH]c(nc2c1)C(=O)NC(=O)Nc3ccccc3"}, {"compound_id": 3222894, "pref_name": "5-NONEN-2-ONE", "inchikey": "RXFZCBZCGBDPDT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-3-4-5-6-7-8-9(2)10/h5-6H,3-4,7-8H2,1-2H3", "smiles": "CCCC=CCCC(C)=O"}, {"compound_id": 3454663, "pref_name": "CIS-3-ETHYLIDENEINDOLIN-2-ONE", "inchikey": "OXFIOEDMLFSOAN-UQCOIBPSSA-N", "inchi": "InChI=1S/C10H9NO/c1-2-7-8-5-3-4-6-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)/b7-2-", "smiles": "C\\C=C\\1/C(=O)Nc2ccccc12"}, {"compound_id": 3443372, "pref_name": "3-[1,4-DIOXO-3,4,4A,5,10,10A-HEXAHYDRO-1H-5,10-BENZENOBENZO[G]-PHTHALAZIN-2-YL]-2-[4-(2-OXO-2HCHROMEN-3-YL)-3-PHENYL-1,3-THIAZOL-2-(3H)YLIDINE]-3-OXO-PROPIONONITRILE", "inchikey": "OMKYAJNNGHBPOH-AWYAZMPSSA-N", "inchi": "InChI=1S/C39H24N4O5S/c40-19-28(38-42(22-11-2-1-3-12-22)29(20-49-38)27-18-21-10-4-9-17-30(21)48-39(27)47)36(45)43-37(46)34-32-25-15-7-5-13-23(25)31(33(34)35(44)41-43)24-14-6-8-16-26(24)32/h1-18,20,31-34H,(H,41,44)/b38-28-", "smiles": "O=C(N1NC(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O)\\C(=C\\6/SC=C(N6c7ccccc7)C8=Cc9ccccc9OC8=O)\\C#N"}, {"compound_id": 3451067, "pref_name": "(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-HEXAHYDROXY-7,10-DIMETHYL-11-(PROPAN-2-YL)-3-[(PROPYLSULFANYL)METHYL]-15-OXAPENTACYCLO[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]PENTADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "FPCQDTRZBPKWQJ-KJJZCTHYSA-N", "inchi": "InChI=1S/C28H41NO9S/c1-6-12-39-13-16-9-10-23(32)21(4)14-24(33)22(5)25(34,15(2)3)20(37-19(31)17-8-7-11-29-17)26(21,35)28(22,36)27(23,38-24)18(16)30/h7-8,11,15-16,18,20,29-30,32-36H,6,9-10,12-14H2,1-5H3/t16-,18-,20-,21+,22+,23+,24+,25-,26-,27-,28-/m1/s1", "smiles": "CCCSC[C@H]1CC[C@]2(O)[C@]3(C)C[C@]4(O)O[C@@]2([C@@H]1O)[C@@]5(O)[C@]4(C)[C@@](O)(C(C)C)[C@@H](OC(=O)c6ccc[nH]6)[C@@]35O"}, {"compound_id": 3208865, "pref_name": "4,4-DIMETHYL-2,5-DIOXOIMIDAZOLIDINE-1,3-DIPROPIONIC ACID", "inchikey": "LQGSKDNLLJIRAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O6/c1-11(2)9(18)12(5-3-7(14)15)10(19)13(11)6-4-8(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17)", "smiles": "CC1(C)N(CCC(=O)O)C(=O)N(CCC(=O)O)C1=O"}, {"compound_id": 3452961, "pref_name": "1-ACETYL-N-4-NITROBENZENESULFONYL-1,2,3,4-TETRAHYDROISOQUINOLINE THIOSEMICARBAZONE", "inchikey": "WWZUHFARTOTWNI-UDWIEESQSA-N", "inchi": "InChI=1S/C18H19N5O4S2/c1-12(20-21-18(19)28)17-16-5-3-2-4-13(16)10-11-22(17)29(26,27)15-8-6-14(7-9-15)23(24)25/h2-9,17H,10-11H2,1H3,(H3,19,21,28)/b20-12+", "smiles": "C\\C(=N/NC(=S)N)\\C1N(CCc2ccccc12)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3245962, "pref_name": "2H-AZEPIN-2-ONE, 1-ACETYLHEXAHYDRO-", "inchikey": "QISSLHPKTCLLDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3", "smiles": "CC(=O)N1CCCCCC1=O"}, {"compound_id": 3201453, "pref_name": "CI 45220", "inchikey": "FMTJTFYQZUCZII-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N2O7S2.Na/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33;/h7-13,26-27H,5-6H2,1-4H3,(H-,28,29,30,31,32,33);/q;+1/p-1", "smiles": "[Na+].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(c2cc1C)c4ccc(cc4[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3457426, "pref_name": "3-(5-((3-(3-NITROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID", "inchikey": "RXSFNMIIAHCXFZ-PDGQHHTCSA-N", "inchi": "InChI=1S/C22H16N4O5S2/c27-19(28)9-10-24-21(29)18(33-22(24)32)12-15-13-25(16-6-2-1-3-7-16)23-20(15)14-5-4-8-17(11-14)26(30)31/h1-8,11-13H,9-10H2,(H,27,28)/b18-12-", "smiles": "OC(=O)CCN1C(=S)S\\C(=C/c2cn(nc2c3cccc(c3)[N+](=O)[O-])c4ccccc4)\\C1=O"}, {"compound_id": 3197615, "pref_name": "AMMONIUM SODIUM 8-[(4-AMINO-2-CHLORO-5-METHOXYPHENYL)AZO]-6-ETHOXY-5-[(2-HYDROXY-6-SULPHONATONAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "FDXXBSHSWAARJE-UHFFFAOYSA-M", "inchi": "InChI=1/C29H24ClN5O9S2.H3N.Na/c1-3-44-27-13-23(32-33-24-14-26(43-2)22(31)12-21(24)30)20-11-17(46(40,41)42)6-8-19(20)29(27)35-34-28-18-7-5-16(45(37,38)39)10-15(18)4-9-25(28)36;;/h4-14,36H,3,31H2,1-2H3,(H,37,38,39)(H,40,41,42);1H3;/q;;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C2C(N=NC3=C(OCC)C=C(N=NC=4C=C(OC)C(N)=CC4Cl)C5=CC(=CC=C35)S(=O)(=O)[O-])=C(O)C=CC2=C1.[NH4+]"}, {"compound_id": 3197255, "pref_name": "3,4-DIHYDRO-5-(OXIRANYLMETHOXY)-1H-ISOQUINOLINE-2-CARBALDEHYDE", "inchikey": "BDUNUNCKIPQCGF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15NO3/c15-9-14-5-4-12-10(6-14)2-1-3-13(12)17-8-11-7-16-11/h1-3,9,11H,4-8H2", "smiles": "O=CN1CC=2C=CC=C(OCC3OC3)C2CC1"}, {"compound_id": 3219259, "pref_name": "N-[(2H-1,3-BENZODIOXOL-4-YL)METHYL]-2-(4-IODO-2,5-DIMETHOXYPHENYL)ETHAN-1-AMINE", "inchikey": "NJNMIPDEUMTYNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20INO4/c1-21-16-9-14(19)17(22-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-23-15/h3-5,8-9,20H,6-7,10-11H2,1-2H3", "smiles": "COC1=CC(=C(C=C1CCNCC2=C3C(=CC=C2)OCO3)OC)I"}, {"compound_id": 3430872, "pref_name": "SILPHINENE", "inchikey": "VHIAMHVUKUKCHP-UXOAXIEHSA-N", "inchi": "InChI=1S/C15H24/c1-11-6-7-12-13(2,3)10-14(4)8-5-9-15(11,12)14/h5,9,11-12H,6-8,10H2,1-4H3/t11-,12-,14+,15+/m1/s1", "smiles": "C[C@@H]1CC[C@@H]2C(C)(C)C[C@]3(C)CC=C[C@]123"}, {"compound_id": 3457508, "pref_name": "4-(4-METHOXYBENZYLIDENE)-1-(4-OXO-2-PHENYL-4HCHROMEN-6-YL)-2-PHENYL-1H-IMIDAZOL-5-ONE", "inchikey": "BCZQXVRFUOTJFG-OVVQPSECSA-N", "inchi": "InChI=1S/C32H22N2O4/c1-37-25-15-12-21(13-16-25)18-27-32(36)34(31(33-27)23-10-6-3-7-11-23)24-14-17-29-26(19-24)28(35)20-30(38-29)22-8-4-2-5-9-22/h2-20H,1H3/b27-18+", "smiles": "COc1ccc(\\C=C/2\\N=C(N(C2=O)c3ccc4OC(=CC(=O)c4c3)c5ccccc5)c6ccccc6)cc1"}, {"compound_id": 3207308, "pref_name": "2,6-DICHLOROPYRAZINE", "inchikey": "LSEAAPGIZCDEEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Cl2N2/c5-3-1-7-2-4(6)8-3/h1-2H", "smiles": "Clc1cncc(Cl)n1"}, {"compound_id": 3227490, "pref_name": "ETHANOL, 2-(METHYLPHENYLAMINO)-", "inchikey": "VIIZJXNVVJKISZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-10(7-8-11)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3", "smiles": "CN(CCO)c1ccccc1"}, {"compound_id": 3206895, "pref_name": "2-[[6-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)METHYLAMINO]-1-HYDROXY-3-SULPHO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONIC ACID", "inchikey": "JTQUSZACCUVZLO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H18ClN7O10S3/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,27,28,29)", "smiles": "Nc1nc(nc(Cl)n1)N(C)c4cc5cc(c(N=Nc3ccc2c(cccc2c3S(O)(=O)=O)S(O)(=O)=O)c(O)c5cc4)S(O)(=O)=O"}, {"compound_id": 3438187, "pref_name": "RDS-1624", "inchikey": "DYJMDJJFAFEGKH-JAIQZWGSSA-N", "inchi": "InChI=1S/C22H18FNO5/c1-2-29-22(28)20(26)11-19(25)17-13-24(12-14-6-5-7-15(23)10-14)18-9-4-3-8-16(18)21(17)27/h3-11,13,26H,2,12H2,1H3/b20-11-", "smiles": "CCOC(=O)\\C(=C\\C(=O)C1=CN(Cc2cccc(F)c2)c3ccccc3C1=O)\\O"}, {"compound_id": 3209280, "pref_name": "DOCOSANE", "inchikey": "HOWGUJZVBDQJKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3", "smiles": "C(CCCCCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3449159, "pref_name": "1-ALLYL-3-ETHOXY-2-(ISOPENTYLOXY)BENZENE", "inchikey": "CACLWQCSHWWJNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-5-8-14-9-7-10-15(17-6-2)16(14)18-12-11-13(3)4/h5,7,9-10,13H,1,6,8,11-12H2,2-4H3", "smiles": "CCOc1cccc(CC=C)c1OCCC(C)C"}, {"compound_id": 3440055, "pref_name": "4,5-DIHYDRO-7-ETHOXY-TETRAZOLO[1,5-A]QUINOLINE", "inchikey": "FYTQAPBUHMWICF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O/c1-2-16-9-4-5-10-8(7-9)3-6-11-12-13-14-15(10)11/h4-5,7H,2-3,6H2,1H3", "smiles": "CCOc1ccc2c(CCc3nnnn23)c1"}, {"compound_id": 3193144, "pref_name": "1,2,3,6,-TETRAHYDRO-N-(2-HYDROXYETHYL)PHTHALIMIDE", "inchikey": "MRADHZSVGNCOQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-2,7-8,12H,3-6H2", "smiles": "OCCN1C(=O)C2CC=CCC2C1=O"}, {"compound_id": 3217116, "pref_name": "TETRABUTYLGERMANIUM", "inchikey": "BMHPMXJZSYJGSG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H36Ge/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3", "smiles": "CCCC[Ge+](CCCC)(CCCC)CCCC"}, {"compound_id": 3209259, "pref_name": "3-METHYL-3-PENTENYL ISOBUTYRATE", "inchikey": "VPIXOJWXVMGOMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-5-9(4)6-7-12-10(11)8(2)3/h5,8H,6-7H2,1-4H3/b9-5+", "smiles": "C/C=C(C)/CCOC(=O)C(C)C"}, {"compound_id": 3198663, "pref_name": "BENZYL {5-[ACETYL(HYDROXY)AMINO]PENTYL}CARBAMATE", "inchikey": "DXFYIBHRRGRJGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O4/c1-13(18)17(20)11-7-3-6-10-16-15(19)21-12-14-8-4-2-5-9-14/h2,4-5,8-9,20H,3,6-7,10-12H2,1H3,(H,16,19)", "smiles": "CC(=O)N(O)CCCCCNC(=O)OCc1ccccc1"}, {"compound_id": 3434846, "pref_name": "2-(2-CHLORO-4-(4-FLUOROPHENOXY)PHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "GYOKFHHISVBNDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClFN6O2/c20-18-7-16(29-15-3-1-14(21)2-4-15)5-6-17(18)19(28,8-26-12-22-10-24-26)9-27-13-23-11-25-27/h1-7,10-13,28H,8-9H2", "smiles": "OC(Cn1cncn1)(Cn2cncn2)c3ccc(Oc4ccc(F)cc4)cc3Cl"}, {"compound_id": 3429997, "pref_name": "1-PHENETHYL-3-(4-PROPYLTHIAZOL-2-YL)THIOUREA ", "inchikey": "YVTPTTMDIAAXHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3S2/c1-2-6-13-11-20-15(17-13)18-14(19)16-10-9-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H2,16,17,18,19)", "smiles": "CCCc1csc(NC(=S)NCCc2ccccc2)n1"}, {"compound_id": 3214148, "pref_name": "POMIFERIN", "inchikey": "GHCZYXUOYFOXIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3", "smiles": "CC(C)=CCc1c(O)c2C(=O)C(=COc2c3C=CC(C)(C)Oc13)c4ccc(O)c(O)c4"}, {"compound_id": 3224867, "pref_name": "IMIDAZO[4,5-D]IMIDAZOLE-2,5(1H,3H)-DIONE, TETRAHYDRO-1,3,4,6-TETRAKIS(METHOXYMETHYL)-", "inchikey": "XGQJGMGAMHFMAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N4O6/c1-19-5-13-9-10(15(7-21-3)11(13)17)16(8-22-4)12(18)14(9)6-20-2/h9-10H,5-8H2,1-4H3/t9-,10-", "smiles": "COCN1C2C(N(COC)C1=O)N(COC)C(=O)N2COC"}, {"compound_id": 3445231, "pref_name": "1-(4-METHOXYCARBONYL)PHENOXY-3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PIPERIDIN-1-YL)PROPAN-2-OL", "inchikey": "PSVGYAPNHYJKCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26F3NO5/c1-30-22(29)16-2-6-19(7-3-16)31-15-18(28)14-27-12-10-21(11-13-27)32-20-8-4-17(5-9-20)23(24,25)26/h2-9,18,21,28H,10-15H2,1H3", "smiles": "COC(=O)c1ccc(OCC(O)CN2CCC(CC2)Oc3ccc(cc3)C(F)(F)F)cc1"}, {"compound_id": 3237750, "pref_name": "N-(HYDROXYMETHYL)-N-{PROPYL[2-(2,4,6-TRICHLOROPHENOXY)ETHYL]CARBAMOYL}METHANIMIDAMIDE", "inchikey": "LRLDLEGEIWYGJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18Cl3N3O3/c1-2-3-19(14(22)20(8-18)9-21)4-5-23-13-11(16)6-10(15)7-12(13)17/h6-8,18,21H,2-5,9H2,1H3", "smiles": "CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N(CO)C=N"}, {"compound_id": 3195456, "pref_name": "4-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)BENZENE-1-SULFONAMIDE", "inchikey": "BJJWJFXXXQZNIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O2S/c1-8-7-9(2)14(13-8)10-3-5-11(6-4-10)17(12,15)16/h3-7H,1-2H3,(H2,12,15,16)", "smiles": "CC1=CC(=NN1C2=CC=C(C=C2)S(=O)(=O)N)C"}, {"compound_id": 3261413, "pref_name": "(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(5-METHYL-2-PROPAN-2-YLCYCLOHEXYL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "CLJGMBYGTHRUNF-SHLVDPONSA-N", "inchi": "InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8?,9?,10?,11-,12-,13+,14-,16+/m0/s1", "smiles": "CC(C)C1CCC(C)CC1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3195787, "pref_name": "2'-NITROPHENYL-2-ACETAMIDO-2-DEOXY-A-D-GLUCOPYRANOSIDE", "inchikey": "PXMQUEGJJUADKD-KSTCHIGDSA-N", "inchi": "InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-5-3-2-4-8(9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc2ccccc2[N+]([O-])=O"}, {"compound_id": 3212767, "pref_name": "3H-PYRAZOL-3-ONE, 2-(2-ETHYLPHENYL)-2,4-DIHYDRO-5-METHYL-", "inchikey": "HKFAMUCGCCUZMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O/c1-3-10-6-4-5-7-11(10)14-12(15)8-9(2)13-14/h4-7H,3,8H2,1-2H3", "smiles": "CCc1c(cccc1)N1N=C(C)CC1=O"}, {"compound_id": 3218046, "pref_name": "DEXSECOVERINE", "inchikey": "WAVYHSURRZBQKO-SFHVURJKSA-N", "inchi": "InChI=1S/C22H35NO2/c1-4-23(16-8-11-22(24)20-9-6-5-7-10-20)18(2)17-19-12-14-21(25-3)15-13-19/h12-15,18,20H,4-11,16-17H2,1-3H3/t18-/m0/s1", "smiles": "CCN(CCCC(=O)C1CCCCC1)[C@@H](C)Cc2ccc(OC)cc2"}, {"compound_id": 3457693, "pref_name": "6,8-DIIODO-3-(4-METHOXYBENZYL)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "COSUVXOUGQGGES-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14I2N2O2/c1-10-20-16-14(7-12(18)8-15(16)19)17(22)21(10)9-11-3-5-13(23-2)6-4-11/h3-8H,9H2,1-2H3", "smiles": "COc1ccc(CN2C(=Nc3c(I)cc(I)cc3C2=O)C)cc1"}, {"compound_id": 3447603, "pref_name": "2,2-DIMETHYL-3-(2-PHENYLETHYL)-TETRAHYDROFURAN-3-O", "inchikey": "KTIHAPPQPVXQOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-13(2)14(15,10-11-16-13)9-8-12-6-4-3-5-7-12/h3-7,15H,8-11H2,1-2H3", "smiles": "CC1(C)OCCC1(O)CCc2ccccc2"}, {"compound_id": 3239811, "pref_name": "SCOPARONE", "inchikey": "GUAFOGOEJLSQBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3", "smiles": "COc1cc2c(ccc(=O)o2)cc1OC"}, {"compound_id": 3262074, "pref_name": "10H-PYRIDO(3,2-B)(1,4)BENZOTHIAZINE", "inchikey": "UKDZROJJLPDLDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2S/c1-2-5-9-8(4-1)13-11-10(14-9)6-3-7-12-11/h1-7H,(H,12,13)", "smiles": "N1c2c(Sc3c1nccc3)cccc2"}, {"compound_id": 3211534, "pref_name": "STA-4DC", "inchikey": "YZQCYNFIFXLXEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20O7S/c17-15(18)3-1-2-10-4-5-11(8-16(19)20)13-7-6-12(9-14(10)13)24(21,22)23/h6-7,9-11H,1-5,8H2,(H,17,18)(H,19,20)(H,21,22,23)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CC(=O)O)CCCC(=O)O"}, {"compound_id": 3454633, "pref_name": "(4-CHLORO-N-(3-(4-CHLOROPHENYL)-2-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "AGPCWGUNYFURLH-BSYVCWPDSA-N", "inchi": "InChI=1S/C20H13Cl2N3S/c21-15-8-6-14(7-9-15)19-24-20(23-17-12-10-16(22)11-13-17)26-25(19)18-4-2-1-3-5-18/h1-13H/b23-20+", "smiles": "Clc1ccc(cc1)\\N=C/2\\SN(C(=N2)c3ccc(Cl)cc3)c4ccccc4"}, {"compound_id": 3216665, "pref_name": "MELAMINE, BUTYL- (8CI)", "inchikey": "CVKGSDYWCFQOKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N6/c1-2-3-4-10-7-12-5(8)11-6(9)13-7/h2-4H2,1H3,(H5,8,9,10,11,12,13)", "smiles": "CCCCNc1nc(N)nc(N)n1"}, {"compound_id": 3442407, "pref_name": "2-ETHOXYCARBONYL-D-DIBOA", "inchikey": "NTJPFEIKWZBWHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO5/c1-2-16-11(14)9-10(13)12(15)7-5-3-4-6-8(7)17-9/h3-6,9,15H,2H2,1H3", "smiles": "CCOC(=O)C1Oc2ccccc2N(O)C1=O"}, {"compound_id": 3226669, "pref_name": "BENZOIC ACID, 4-HEXYL-, 4-CYANOPHENYL ESTER", "inchikey": "DEUWEGPRKHPNKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO2/c1-2-3-4-5-6-16-7-11-18(12-8-16)20(22)23-19-13-9-17(15-21)10-14-19/h7-14H,2-6H2,1H3", "smiles": "CCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N"}, {"compound_id": 3235869, "pref_name": "ETHYLIODOMERCURY", "inchikey": "BYIGJUQTUPMNMF-UHFFFAOYSA-M", "inchi": "InChI=1/C2H5.Hg.HI/c1-2;;/h1H2,2H3;;1H/q;+1;/p-1/rC2H5HgI/c1-2-3-4/h2H2,1H3", "smiles": "CC[Hg]I"}, {"compound_id": 3212584, "pref_name": "PENTABROMOPHENOL", "inchikey": "SVHOVVJFOWGYJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H", "smiles": "Oc1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3436547, "pref_name": "2-(4-HYDROXYPHENYL)-4-(4-METHYLSULFONYLPHENYL)-5-PHENYL-1H-IMIDAZOLE", "inchikey": "VNXZPOBIDSDMPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O3S/c1-28(26,27)19-13-9-16(10-14-19)21-20(15-5-3-2-4-6-15)23-22(24-21)17-7-11-18(25)12-8-17/h2-14,25H,1H3,(H,23,24)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc([nH]c2c3ccccc3)c4ccc(O)cc4"}, {"compound_id": 3235661, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(4-CHLORO-2-METHOXYPHENYL)-3-HYDROXY-4-[(2-METHOXY-5-NITROPHENYL)AZO]-", "inchikey": "NGLOYGPWNUYALP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19ClN4O6/c1-35-21-10-8-16(30(33)34)13-20(21)28-29-23-17-6-4-3-5-14(17)11-18(24(23)31)25(32)27-19-9-7-15(26)12-22(19)36-2/h3-13,28H,1-2H3,(H,27,32)/b29-23-", "smiles": "COc1c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)Nc2c(OC)cc(Cl)cc2)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3252684, "pref_name": "(Z)-PENT-3-EN-1-OL", "inchikey": "FSUXYWPILZJGCC-IHWYPQMZSA-N", "inchi": "InChI=1/C5H10O/c1-2-3-4-5-6/h2-3,6H,4-5H2,1H3", "smiles": "OCCC=CC"}, {"compound_id": 3446531, "pref_name": "ETHYLENE GLYCOL DIISOBUTANOATE", "inchikey": "IYBSIHJRXJGTMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)C(=O)OCCOC(=O)C(C)C"}, {"compound_id": 3453675, "pref_name": "(E)-2-[2-(4-CHLORO-2-METHYLPHENOXYMETHYL)-ALPHA-METHOXYIMINOBENZYL]-1-METHYLIMIDAZOLE ", "inchikey": "NECNLQYUBKYFLV-FCDQGJHFSA-N", "inchi": "InChI=1S/C20H20ClN3O2/c1-14-12-16(21)8-9-18(14)26-13-15-6-4-5-7-17(15)19(23-25-3)20-22-10-11-24(20)2/h4-12H,13H2,1-3H3/b23-19+", "smiles": "CO\\N=C(/c1ccccc1COc2ccc(Cl)cc2C)\\c3nccn3C"}, {"compound_id": 3444958, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[3-[N-(6-CHLOROPYRIDA ZINE-3-YL)-N-(4-AMINOBENZENESULFONYL)]AMINO]PROPYLPIPERAZINE", "inchikey": "OVFWTFZODCKJQK-SSEXGKCCSA-N", "inchi": "InChI=1S/C30H32Cl2N6O2S/c31-25-9-7-24(8-10-25)30(23-5-2-1-3-6-23)37-21-19-36(20-22-37)17-4-18-38(29-16-15-28(32)34-35-29)41(39,40)27-13-11-26(33)12-14-27/h1-3,5-16,30H,4,17-22,33H2/t30-/m1/s1", "smiles": "Nc1ccc(cc1)S(=O)(=O)N(CCCN2CCN(CC2)[C@H](c3ccccc3)c4ccc(Cl)cc4)c5ccc(Cl)nn5"}, {"compound_id": 3235339, "pref_name": "TRIS(CHLOROPROPYL) PHOSPHITE", "inchikey": "MNYMCNKOMVREHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18Cl3O3P/c10-4-1-7-13-16(14-8-2-5-11)15-9-3-6-12/h1-9H2", "smiles": "ClCCCOP(OCCCCl)OCCCCl"}, {"compound_id": 3244078, "pref_name": "ETHYL 4-OXOCYCLOHEXANECARBOXYLATE", "inchikey": "ZXYAWONOWHSQRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3", "smiles": "CCOC(=O)C1CCC(=O)CC1"}, {"compound_id": 3205012, "pref_name": "PENCICLOVIR", "inchikey": "JNTOCHDNEULJHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)", "smiles": "C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N"}, {"compound_id": 2324374, "pref_name": "ETHYNODIOL DIACETATE", "inchikey": "ONKUMRGIYFNPJW-KIEAKMPYSA-N", "inchi": "InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1", "smiles": "C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C"}, {"compound_id": 3428676, "pref_name": "1-(3-PHENOXYPHENETHYL)-3-(THIAZOL-2-YL)THIOUREA ", "inchikey": "KXHQRQPUFMBQAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3OS2/c23-17(21-18-20-11-12-24-18)19-10-9-14-5-4-8-16(13-14)22-15-6-2-1-3-7-15/h1-8,11-13H,9-10H2,(H2,19,20,21,23)", "smiles": "S=C(NCCc1cccc(Oc2ccccc2)c1)Nc3nccs3"}, {"compound_id": 3203262, "pref_name": "8-HYDROXY-ONDANSETRON", "inchikey": "XVDKMEPUFIAQFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2/c1-11-19-8-9-21(11)10-12-6-7-14-16(18(12)23)13-4-3-5-15(22)17(13)20(14)2/h3-5,8-9,12,22H,6-7,10H2,1-2H3", "smiles": "Cc1nccn1CC1CCc2c(c3cccc(c3n2C)O)C1=O"}, {"compound_id": 3213077, "pref_name": "(1-CHLORO-1-METHYLETHYL)BENZENE", "inchikey": "KPJKMUJJFXZGAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3", "smiles": "CC(C)(Cl)c1ccccc1"}, {"compound_id": 3240976, "pref_name": "N-[5-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRYL]-5,8,13,14-TETRAHYDRO-5,8,14-TRIOXONAPHTH[2,3-C]ACRIDINE-10-CARBOXAMIDE", "inchikey": "RBKKSNZUCBLXGH-UHFFFAOYSA-N", "inchi": "InChI=1/C43H23N3O7/c47-37-23-10-4-5-11-24(23)39(49)35-27(37)17-18-28-36(35)44-30-19-16-22(20-29(30)38(28)48)43(53)46-32-15-7-13-26-34(32)41(51)25-12-6-14-31(33(25)40(26)50)45-42(52)21-8-2-1-3-9-21/h1-20H,(H,44,48)(H,45,52)(H,46,53)", "smiles": "O=C(NC1=CC=CC=2C(=O)C=3C(=CC=CC3C(=O)C12)NC(=O)C4=CC=C5NC=6C(=CC=C7C(=O)C=8C=CC=CC8C(=O)C76)C(=O)C5=C4)C=9C=CC=CC9"}, {"compound_id": 3449997, "pref_name": "4-MESITYL-1-METHOXY-2,2-DIMETHYL-5-OXO-2,5-DIHYDRO-1H-PYRROL-3-YL 3,3-DIMETHYLBUTANOATE", "inchikey": "UQAVOSTZGLBPEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO4/c1-13-10-14(2)17(15(3)11-13)18-19(27-16(24)12-21(4,5)6)22(7,8)23(26-9)20(18)25/h10-11H,12H2,1-9H3", "smiles": "CON1C(=O)C(=C(OC(=O)CC(C)(C)C)C1(C)C)c2c(C)cc(C)cc2C"}, {"compound_id": 3213734, "pref_name": "N-(2,3-EPOXYPROPYL)-N-METHYLMORPHOLINIUM CHLORIDE", "inchikey": "JLHFVIHSWVYOFK-UHFFFAOYSA-M", "inchi": "InChI=1/C8H16NO2.ClH/c1-9(6-8-7-11-8)2-4-10-5-3-9;/h8H,2-7H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].O1CC[N+](C)(CC1)CC2OC2"}, {"compound_id": 2129954, "pref_name": "AZD1386", "inchikey": "DXDVSYALLVVBOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClF3N3O3/c1-9-5-12(20)7-13-14(9)26(16(28)18(13)15(27)24-17(29)25-18)8-10-3-2-4-11(6-10)19(21,22)23/h2-7H,8H2,1H3,(H2,24,25,27,29)", "smiles": "Cc1cc(Cl)cc2c1N(Cc1cccc(C(F)(F)F)c1)C(=O)C21NC(=O)NC1=O"}, {"compound_id": 3259949, "pref_name": "TRANS-3-METHYL-1,2,2-CYCLOPROPANETRICARBOXYLIC ACI", "inchikey": "UHPKJNPSAVBBLM-GBXIJSLDSA-N", "inchi": "InChI=1S/C7H8O6/c1-2-3(4(8)9)7(2,5(10)11)6(12)13/h2-3H,1H3,(H,8,9)(H,10,11)(H,12,13)/t2-,3+/m1/s1", "smiles": "C[C@@H]1[C@@H](C(O)=O)C1(C(O)=O)C(O)=O"}, {"compound_id": 3209151, "pref_name": "JUGLONE", "inchikey": "KQPYUDDGWXQXHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H", "smiles": "Oc1cccc2c1C(=O)C=CC2=O"}, {"compound_id": 3453294, "pref_name": "5-(DIMETHYLAMINO)-2-O-TOLYL-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "RTFJSMITVUCDNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2S2/c1-11-6-4-5-7-13(11)14(10-15)17-8-12(9-18-14)16(2)3/h4-7,12H,8-9H2,1-3H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2ccccc2C"}, {"compound_id": 3437129, "pref_name": "3-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(4-BROMOPHENYL)PROPANAMIDE", "inchikey": "TVUHJLGTACETSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrN6O2S/c19-12-5-7-13(8-6-12)20-16(26)9-10-28-18-23-22-17(27-18)11-25-15-4-2-1-3-14(15)21-24-25/h1-8H,9-11H2,(H,20,26)", "smiles": "Brc1ccc(NC(=O)CCSc2oc(Cn3nnc4ccccc34)nn2)cc1"}, {"compound_id": 3211353, "pref_name": "1-ACETYL-N-(2,3-DIHYDRO-1H-INDEN-4-YL)-4,5-DIHYDRO-1H-IMIDAZOL-2-AMINE", "inchikey": "WGCQZEQXKNFPJL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17N3O/c1-10(18)17-9-8-15-14(17)16-13-7-3-5-11-4-2-6-12(11)13/h3,5,7H,2,4,6,8-9H2,1H3,(H,15,16)", "smiles": "O=C(N1C(=NCC1)NC2=CC=CC3=C2CCC3)C"}, {"compound_id": 3248920, "pref_name": "ALPHA,ALPHA-DIMETHYL-4-METHYLENECYCLOHEXANEMETHANOL", "inchikey": "SQIFACVGCPWBQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h9,11H,1,4-7H2,2-3H3", "smiles": "CC(C)(O)C1CCC(=C)CC1"}, {"compound_id": 3229873, "pref_name": "GLYCEROL 1-MONOSTEARATE", "inchikey": "VBICKXHEKHSIBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO"}, {"compound_id": 2127806, "pref_name": "PF-114", "inchikey": "SLIVDYMORZGPLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27F3N6O/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39)", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccccn12"}, {"compound_id": 3428986, "pref_name": "ISOKAEMPFERIDE", "inchikey": "VJJZJBUCDWKPLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3", "smiles": "COC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3"}, {"compound_id": 3204482, "pref_name": "ISODECYL LAURATE", "inchikey": "UOFXSBOAZYCBAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-13-16-19-22(23)24-20-17-14-11-12-15-18-21(2)3/h21H,4-20H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)OCCCCCCCC(C)C"}, {"compound_id": 3437106, "pref_name": "2-(N-(NAPHTHALEN-2-YL)-2-OXOPROPANAMIDO)BENZOIC ACID", "inchikey": "MZKPWHMNWBPPFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO4/c1-13(22)19(23)21(18-9-5-4-8-17(18)20(24)25)16-11-10-14-6-2-3-7-15(14)12-16/h2-12H,1H3,(H,24,25)", "smiles": "CC(=O)C(=O)N(c1ccc2ccccc2c1)c3ccccc3C(=O)O"}, {"compound_id": 3452853, "pref_name": "4-{[2-METHYLCYCLOHEXYLIDENE]AMINO}BUTANOICACID", "inchikey": "FPOVWFNIKZIKOL-ZRDIBKRKSA-N", "inchi": "InChI=1S/C11H19NO2/c1-9-5-2-3-6-10(9)12-8-4-7-11(13)14/h9H,2-8H2,1H3,(H,13,14)/b12-10+", "smiles": "CC1CCCC/C/1=N\\CCCC(=O)O"}, {"compound_id": 3445799, "pref_name": 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"inchikey": "JJRKEBNTUZJHEL-UKWGHVSLSA-N", "inchi": "InChI=1S/C23H15Cl2NO4S2/c24-18-2-1-3-19(25)17(18)12-30-16-7-6-14-8-13(4-5-15(14)10-16)9-20-22(29)26(11-21(27)28)23(31)32-20/h1-10H,11-12H2,(H,27,28)/b20-9-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4c(Cl)cccc4Cl)ccc3c2)\\C1=O"}, {"compound_id": 3230502, "pref_name": "5,10-DIOXO-5H,10H-DIIMIDAZO[1,5-A:1',5'-D]PYRAZINE-1,6-DICARBONYL DICHLORIDE", "inchikey": "DSXPZEAWGCENHU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H2Cl2N4O4/c11-7(17)3-5-10(20)16-2-14-4(8(12)18)6(16)9(19)15(5)1-13-3/h1-2H", "smiles": "O=C(Cl)C=1N=CN2C(=O)C3=C(N=CN3C(=O)C12)C(=O)Cl"}, {"compound_id": 3234226, "pref_name": "BIPHENYL-4-YLUREA", "inchikey": "FAVOSJNIJZMFAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c14-13(16)15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H3,14,15,16)", "smiles": "NC(=O)Nc1ccc(cc1)c1ccccc1"}, {"compound_id": 3252045, "pref_name": "P-ETHYLACETOPHENONE", "inchikey": "NODGRWCMFMEGJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3", "smiles": "CCc1ccc(cc1)C(C)=O"}, {"compound_id": 3260244, "pref_name": "PENTACHLOROPHENYL N-((BENZYLOXY)CARBONYL)-L-TYROSINATE", "inchikey": "BFSGPTSTLLURBH-HNNXBMFYSA-N", "inchi": "InChI=1S/C23H16Cl5NO5/c24-16-17(25)19(27)21(20(28)18(16)26)34-22(31)15(10-12-6-8-14(30)9-7-12)29-23(32)33-11-13-4-2-1-3-5-13/h1-9,15,30H,10-11H2,(H,29,32)/t15-/m0/s1", "smiles": "Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1"}, {"compound_id": 3249085, "pref_name": "[4-(PROP-1-EN-2-YL)CYCLOHEX-1-EN-1-YL]METHYL ACETATE", "inchikey": "WTXBCFKGCNWPLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3H3", "smiles": "CC(=C)C1CCC(=CC1)COC(C)=O"}, {"compound_id": 3428706, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-10-PHENYL-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "XGWPTXVPIVRWBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N2O2/c1-27(2)13-14-28-25(29)21-10-6-9-20-15-19-12-11-18(17-7-4-3-5-8-17)16-22(19)24(23(20)21)26(28)30/h3-12,15-16H,13-14H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4ccc(cc4c(C1=O)c23)c5ccccc5"}, {"compound_id": 3253114, "pref_name": "2,3,4,6A-TETRAHYDRO-1H-1,3A-ETHANOPENTALEN-3-YL PROPIONATE", "inchikey": "GNSJBXUKHHNIFD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-2-12(14)15-11-8-9-5-7-13(11)6-3-4-10(9)13/h3-4,9-11H,2,5-8H2,1H3", "smiles": "O=C(OC1CC2CCC31CC=CC23)CC"}, {"compound_id": 3449750, "pref_name": "3-(4-PHENOXYPHENOXY)PROPANAL O-ETHYL OXIME", "inchikey": "IKQXAUOJDZTYCQ-QGOAFFKASA-N", "inchi": "InChI=1S/C17H19NO3/c1-2-20-18-13-6-14-19-15-9-11-17(12-10-15)21-16-7-4-3-5-8-16/h3-5,7-13H,2,6,14H2,1H3/b18-13+", "smiles": "CCO\\N=C\\CCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3240323, "pref_name": "FENAPERONE", "inchikey": "OCHNIEZVJROLLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29FN2O3/c22-18-10-8-17(9-11-18)20(25)7-4-12-23-13-15-24(16-14-23)21(26)27-19-5-2-1-3-6-19/h8-11,19H,1-7,12-16H2", "smiles": "Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)C(=O)OC3CCCCC3"}, {"compound_id": 3217995, "pref_name": "(E,Z)-2,13-OCTADECADIEN-1-YL ACETATE", "inchikey": "NWRSOYAGXTXEMK-BIGDMAPISA-N", "inchi": "InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,17-18H,3-5,8-16,19H2,1-2H3/b7-6-,18-17-", "smiles": "CCCCC=C/CCCCCCCCCC=C/COC(C)=O"}, {"compound_id": 3225464, "pref_name": "5-HYDROXYHEXANOIC ACID", "inchikey": "YDCRNMJQROAWFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)", "smiles": "CC(O)CCCC(O)=O"}, {"compound_id": 3436726, "pref_name": "4-(4-N,N-DIMETHYLBENZYLIDENE)-2-(N-ETHOXYPHTHALIMIDOAMINO)-7,7-DIPHENYLIMIDAZO[2',1':2,3][1,3]THIAZOLO[4,5-D]PYRIMIDIN-8(7H)-ONE", "inchikey": "HQYCQIZXMSDTKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H29N7O4S/c1-42(2)26-19-17-23(18-20-26)29-30-31(40-35(39-29)38-21-22-48-44-32(45)27-15-9-10-16-28(27)33(44)46)43-34(47)37(41-36(43)49-30,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-20H,21-22H2,1-2H3,(H,38,39,40)", "smiles": "CN(C)c1ccc(cc1)c2nc(NCCON3C(=O)c4ccccc4C3=O)nc5N6C(=NC(C6=O)(c7ccccc7)c8ccccc8)Sc25"}, {"compound_id": 3204997, "pref_name": "CITRONELLYL HEXANOATE", "inchikey": "KNYRCCKTQMBSFP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3", "smiles": "O=C(OCCC(C)CCC=C(C)C)CCCCC"}, {"compound_id": 3453629, "pref_name": "S-SEC-BUTYL O-ETHYL 2-OXOOXAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "FNYRLLYOXKOOCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18NO4PS/c1-4-8(3)16-15(12,14-5-2)10-6-7-13-9(10)11/h8H,4-7H2,1-3H3", "smiles": "CCOP(=O)(SC(C)CC)N1CCOC1=O"}, {"compound_id": 3226101, "pref_name": "5-METHYL-2-[1-METHYL-1-(METHYLTHIO)ETHYL]CYCLOHEXAN-1-ONE", "inchikey": "HJFSNLWDUINFTB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20OS/c1-8-5-6-9(10(12)7-8)11(2,3)13-4/h8-9H,5-7H2,1-4H3", "smiles": "O=C1CC(C)CCC1C(SC)(C)C"}, {"compound_id": 3242399, "pref_name": "1-NONENE-3-ONE", "inchikey": "HILCQVNWWOARMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-3-5-6-7-8-9(10)4-2/h4H,2-3,5-8H2,1H3", "smiles": "CCCCCCC(=O)C=C"}, {"compound_id": 3240026, "pref_name": "4-PROPYLHEPT-1-EN-4-OL", "inchikey": "RLUDGGHEFUDPLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-4-7-10(11,8-5-2)9-6-3/h4,11H,1,5-9H2,2-3H3", "smiles": "CCCC(O)(CCC)CC=C"}, {"compound_id": 3448819, "pref_name": "2-[1-(4-FLUOROBENZYL)-1H-BENZIMIDAZOL-2-YL]-5-BUTYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "YZJRXKOUBDBIFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN4OS/c1-2-3-12-27-20-24-23-19(26-20)18-22-16-6-4-5-7-17(16)25(18)13-14-8-10-15(21)11-9-14/h4-11H,2-3,12-13H2,1H3", "smiles": "CCCCSc1oc(nn1)c2nc3ccccc3n2Cc4ccc(F)cc4"}, {"compound_id": 2320666, "pref_name": "ESTROGEN", "inchikey": "GJUHUIXJLZINMA-MJCUULBUSA-N", "inchi": 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3204936, "pref_name": "APROSULATE", "inchikey": "KSXQTGMWWMBCIP-VXMGFIRPSA-N", "inchi": "InChI=1S/C27H50N2O70S16/c30-24(20(96-112(68,69)70)16(92-108(56,57)58)12(10(88-104(44,45)46)6-82-102(38,39)40)86-26-22(98-114(74,75)76)18(94-110(62,63)64)14(90-106(50,51)52)8(84-26)4-80-100(32,33)34)28-2-1-3-29-25(31)21(97-113(71,72)73)17(93-109(59,60)61)13(11(89-105(47,48)49)7-83-103(41,42)43)87-27-23(99-115(77,78)79)19(95-111(65,66)67)15(91-107(53,54)55)9(85-27)5-81-101(35,36)37/h8-23,26-27H,1-7H2,(H,28,30)(H,29,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-,26+,27+/m1/s1", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)OC[C@H]1O[C@@H](O[C@H]([C@@H](CO[S]([O-])(=O)=O)O[S]([O-])(=O)=O)[C@H](O[S]([O-])(=O)=O)[C@@H](O[S]([O-])(=O)=O)C(=O)NCCCNC(=O)[C@H](O[S]([O-])(=O)=O)[C@@H](O[S]([O-])(=O)=O)[C@H](O[C@@H]2O[C@H](CO[S]([O-])(=O)=O)[C@H](O[S]([O-])(=O)=O)[C@H](O[S]([O-])(=O)=O)[C@H]2O[S]([O-])(=O)=O)[C@@H](CO[S]([O-])(=O)=O)O[S]([O-])(=O)=O)[C@H](O[S]([O-])(=O)=O)[C@@H](O[S]([O-])(=O)=O)[C@H]1O[S]([O-])(=O)=O"}, {"compound_id": 3433100, "pref_name": "4-(2,4,5-TRIMETHOXYPHENYL)BUT-3-EN-2-ONE", "inchikey": "RVJHEDDPVRNHMB-AATRIKPKSA-N", "inchi": "InChI=1S/C13H16O4/c1-9(14)5-6-10-7-12(16-3)13(17-4)8-11(10)15-2/h5-8H,1-4H3/b6-5+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)C)cc1OC"}, {"compound_id": 3226886, "pref_name": "20-(4-OCTYLPHENOXY)-3,6,9,12,15,18-HEXAOXAICOSAN-1-OL", "inchikey": "IZCAZGDGLZWLNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H50O8/c1-2-3-4-5-6-7-8-27-9-11-28(12-10-27)36-26-25-35-24-23-34-22-21-33-20-19-32-18-17-31-16-15-30-14-13-29/h9-12,29H,2-8,13-26H2,1H3", "smiles": "CCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1"}, {"compound_id": 3245261, "pref_name": "DECYL DIPHENYL PHOSPHATE", "inchikey": "UZJUEEROTUVKNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31O4P/c1-2-3-4-5-6-7-8-15-20-24-27(23,25-21-16-11-9-12-17-21)26-22-18-13-10-14-19-22/h9-14,16-19H,2-8,15,20H2,1H3", "smiles": "CCCCCCCCCCO[P](=O)(Oc1ccccc1)Oc2ccccc2"}, {"compound_id": 3199196, "pref_name": "1-ETHOXY-1-PENTYLOXYBUTANE", "inchikey": "OKBUMDOJWAYJPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O2/c1-4-7-8-10-13-11(9-5-2)12-6-3/h11H,4-10H2,1-3H3", "smiles": "CCCCCOC(CCC)OCC"}, {"compound_id": 3244266, "pref_name": "BENZOIC ACID, 2-NITRO-, METHYL ESTER", "inchikey": "AOXPHVNMBPFOFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c1-13-8(10)6-4-2-3-5-7(6)9(11)12/h2-5H,1H3", "smiles": "COC(=O)c1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3240356, "pref_name": "SORBITAN, MONO-10-UNDECENOATE", "inchikey": "RXFIWSTUNSCACT-XOSAIJSUSA-N", "inchi": "InChI=1S/C17H30O6/c1-2-3-4-5-6-7-8-9-10-15(20)23-14(11-18)17-16(21)13(19)12-22-17/h2,13-14,16-19,21H,1,3-12H2/t13-,14+,16+,17+/m0/s1", "smiles": "OC[C@@H](OC(=O)CCCCCCCCC=C)[C@H]1OC[C@H](O)[C@H]1O"}, {"compound_id": 3195116, "pref_name": "4-OXO-4-(3-PYRIDYL)BUTANOIC ACID", "inchikey": "JGSUNMCABQUBOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)", "smiles": "C1=CC(=CN=C1)C(=O)CCC(=O)O"}, {"compound_id": 3445617, "pref_name": "7-(2-(DIISOPROPYLAMINO)ETHOXY)-5-HYDROXY-2-PHENYL-4HCHROMEN-4-ONE", "inchikey": "ZSPAMQYETQHRFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO4/c1-15(2)24(16(3)4)10-11-27-18-12-19(25)23-20(26)14-21(28-22(23)13-18)17-8-6-5-7-9-17/h5-9,12-16,25H,10-11H2,1-4H3", "smiles": "CC(C)N(CCOc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3)C(C)C"}, {"compound_id": 3213071, "pref_name": "ALLYL HEPTAFLUOROBUTYRATE", "inchikey": "JPAQRQFVIPWHNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5F7O2/c1-2-16-4(15)3-5(8,9)6(10,11)7(12,13)14/h2H,1,3H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)CC(=O)OC=C"}, {"compound_id": 3202881, "pref_name": "N-(4-(AMINOSULPHONYL)PHENYL)-3-OXOBUTYRAMIDE", "inchikey": "FDZMNCCKUUOJEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4S/c1-7(13)6-10(14)12-8-2-4-9(5-3-8)17(11,15)16/h2-5H,6H2,1H3,(H,12,14)(H2,11,15,16)", "smiles": "CC(=O)CC(=O)Nc1ccc(cc1)S(=O)(=O)N"}, {"compound_id": 3239359, "pref_name": "METHYL TETRAHYDRO-3-OXO-2-THENOATE", "inchikey": "TUSSXVYKOOVOID-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O3S/c1-9-6(8)5-4(7)2-3-10-5/h5H,2-3H2,1H3", "smiles": "O=C(OC)C1SCCC1=O"}, {"compound_id": 3241251, "pref_name": "N-(2-METHYLSULFINYL-1,1-DIMETHYL-ETHYL)-N'-{2-METHYL-4-[PERFLUOROISOPROPYL]PHENYL}PHTHALAMIDE", "inchikey": "BMWUVXGFZUPLIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23F7N2O3S/c1-13-11-14(21(24,22(25,26)27)23(28,29)30)9-10-17(13)31-18(33)15-7-5-6-8-16(15)19(34)32-20(2,3)12-36(4)35/h5-11H,12H2,1-4H3,(H,31,33)(H,32,34)", "smiles": "Cc1cc(ccc1NC(=O)c1ccccc1C(=O)NC(C)(C)CS(C)=O)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3239160, "pref_name": "1,3,4,7,8-PENTACHLORODIBENZOFURAN", "inchikey": "ORSUQGVCWLXKLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-5-1-4-9(3-6(5)14)18-12-10(4)7(15)2-8(16)11(12)17/h1-3H", "smiles": "ClC1=C2C3=CC(Cl)=C(Cl)C=C3OC2=C(Cl)C(Cl)=C1;Clc1cc2oc3c(Cl)c(Cl)cc(Cl)c3c2cc1Cl"}, {"compound_id": 3256995, "pref_name": "3-THIAZOLIDINEACETIC ACID, 4-OXO-5-[[3-(PHENYLMETHYL)-2(3H)-BENZOXAZOLYLIDENE]ETHYLIDENE]-2-THIOXO-", "inchikey": "DQAIDCLYYZYFRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O4S2/c24-19(25)13-23-20(26)17(29-21(23)28)10-11-18-22(12-14-6-2-1-3-7-14)15-8-4-5-9-16(15)27-18/h1-11H,12-13H2,(H,24,25)/b17-10-,18-11-", "smiles": "OC(=O)CN1C(=S)S/C(=CC=c2/oc3c(cccc3)n2Cc2ccccc2)/C1=O"}, {"compound_id": 3195906, "pref_name": "OLEANIC ACID", "inchikey": "MIJYXULNPSFWEK-GTOFXWBISA-N", "inchi": "InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3446918, "pref_name": "N-(4-CYANOPHENYL)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "MKIDEYAVBFZIMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F3N4O2/c1-27-11-17(18(28)25-16-7-5-13(10-24)6-8-16)19(26-27)29-12-14-3-2-4-15(9-14)20(21,22)23/h2-9,11H,12H2,1H3,(H,25,28)", "smiles": "Cn1cc(C(=O)Nc2ccc(cc2)C#N)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3233169, "pref_name": "N-[N-[(BENZOYLOXY)CARBONYL]-L-PHENYLALANYL]-L-VALINE", "inchikey": "RELVXGWHKKBFJQ-ROUUACIJSA-N", "inchi": "InChI=1/C22H24N2O6/c1-14(2)18(20(26)27)24-19(25)17(13-15-9-5-3-6-10-15)23-22(29)30-21(28)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3,(H,23,29)(H,24,25)(H,26,27)", "smiles": "O=C(OC(=O)C=1C=CC=CC1)NC(C(=O)NC(C(=O)O)C(C)C)CC=2C=CC=CC2"}, {"compound_id": 3436988, "pref_name": "2-AMINO-4-(2-(4-BROMOPHENYL)-1H-INDOL-3-YL)-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "ZRWPDFBYTSGNFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18BrN3O2/c25-14-10-8-13(9-11-14)23-21(15-4-1-2-5-17(15)28-23)20-16(12-26)24(27)30-19-7-3-6-18(29)22(19)20/h1-2,4-5,8-11,20,28H,3,6-7,27H2", "smiles": "NC1=C(C#N)C(C2=C(CCCC2=O)O1)c3c([nH]c4ccccc34)c5ccc(Br)cc5"}, {"compound_id": 3205393, "pref_name": "PROPANAMIDE, N-(2-HYDROXYETHYL)-", "inchikey": "GQKLTNAIFDFUDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-2-5(8)6-3-4-7/h7H,2-4H2,1H3,(H,6,8)", "smiles": "CCC(=O)NCCO"}, {"compound_id": 3447964, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(3-(M-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WKAKSSJQWUDZLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-8-6-10-17(12-15)27-16-9-5-7-14(2)11-16/h5-12H,4,13H2,1-3H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2cccc(Oc3cccc(C)c3)c2)c1Cl"}, {"compound_id": 3245717, "pref_name": "BENZENE, 2,4-DICHLORO-1-ISOCYANATO-", "inchikey": "OLBJNSPBWLCTOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H", "smiles": "Clc1ccc(N=C=O)c(Cl)c1"}, {"compound_id": 3450589, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)-3-FLUOROPHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "MLFUVUMWOHMBBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14F3N3O5S/c1-24-9-6-10(25-2)19-13(18-9)12(21)11-7(15)4-3-5-8(11)20-26(22,23)14(16)17/h3-6,12,14,20-21H,1-2H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2c(F)cccc2NS(=O)(=O)C(F)F"}, {"compound_id": 3443042, "pref_name": "10-(4'-N-MORPHOLINOBUTYL)-1,3-DIMETHYL-10H-ACRIDINONE", "inchikey": "OOGHLBAKLUPADG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O2/c1-17-15-18(2)22-21(16-17)25(20-8-4-3-7-19(20)23(22)26)10-6-5-9-24-11-13-27-14-12-24/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3", "smiles": "Cc1cc(C)c2C(=O)c3ccccc3N(CCCCN4CCOCC4)c2c1"}, {"compound_id": 3205329, "pref_name": "2-[(2-HYDROXYETHYL)AMINO]ETHYL LAURATE", "inchikey": "QJUDUGQUIHBCLC-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC(=O)OCCNCCO"}, {"compound_id": 3460972, "pref_name": "3,4-DICHLOROPHENYLAMINOMETHYLENEBISPHOSPHONIC ACID", "inchikey": "ADHSWFUIIRWNHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9Cl2NO6P2/c8-5-2-1-4(3-6(5)9)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)", "smiles": "OP(=O)(O)C(Nc1ccc(Cl)c(Cl)c1)P(=O)(O)O"}, {"compound_id": 3251110, "pref_name": "ETHAMETSULFURON METHYL METABOLITE (IN-RYM15)", "inchikey": "UEOUZFLAOUYKKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N6O6S/c1-2-25-13-16-10(14)15-11(18-13)17-12(22)19-26(23,24)8-6-4-3-5-7(8)9(20)21/h3-6H,2H2,1H3,(H,20,21)(H4,14,15,16,17,18,19,22)", "smiles": "CCOc2nc(N)nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)O)n2"}, {"compound_id": 3249961, "pref_name": "2-(OCTADECYLOXY)PYRIDINE", "inchikey": "FDMPERQVQOQUFP-UHFFFAOYSA-N", "inchi": "InChI=1/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-23-20-17-18-21-24-23/h17-18,20-21H,2-16,19,22H2,1H3", "smiles": "N=1C=CC=CC1OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3444650, "pref_name": "4-(5-(2-CHLOROPHENYL)-4H-1,2,4-TRIAZOL-3-YL)PYRIDINE", "inchikey": "HMAFBPXQCCSYQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN4/c14-11-4-2-1-3-10(11)13-16-12(17-18-13)9-5-7-15-8-6-9/h1-8H,(H,16,17,18)", "smiles": "Clc1ccccc1c2nnc([nH]2)c3ccncc3"}, {"compound_id": 3236678, "pref_name": "INDENO[4,5-D]-1,3-DIOXIN, 4,4A,5,6,7,8,9,9B-OCTAHYDRO-7,7,8,9,9-PENTAMETHYL-", "inchikey": "NJQDALIDWNJDSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-10-15(2,3)12-7-6-11-8-17-9-18-14(11)13(12)16(10,4)5/h10-11,14H,6-9H2,1-5H3/t10-,11+,14+/m1/s1", "smiles": "CC1C(C2=C(C1(C)C)C3C(CC2)COCO3)(C)C"}, {"compound_id": 3211001, "pref_name": "SODIUM 3-[(PHENYLSULPHONYL)AMINO]PROPANESULPHONATE", "inchikey": "FYPGEZDJXUJJJG-UHFFFAOYSA-M", "inchi": "InChI=1/C9H13NO5S2.Na/c11-16(12,13)8-4-7-10-17(14,15)9-5-2-1-3-6-9;/h1-3,5-6,10H,4,7-8H2,(H,11,12,13);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCNS(=O)(=O)C=1C=CC=CC1"}, {"compound_id": 3434489, "pref_name": "O,O'-DIETHYLPHENYL[3-((R)-1-PHENYLETHYL)THIOUREIDO]METHYLPHOSPHONATE", "inchikey": "KSMZKXCHQBRXMD-VTBWFHPJSA-N", "inchi": "InChI=1S/C20H27N2O3PS/c1-4-24-26(23,25-5-2)19(18-14-10-7-11-15-18)22-20(27)21-16(3)17-12-8-6-9-13-17/h6-16,19H,4-5H2,1-3H3,(H2,21,22,27)/t16-,19?/m1/s1", "smiles": "CCOP(=O)(OCC)C(NC(=S)N[C@H](C)c1ccccc1)c2ccccc2"}, {"compound_id": 3453127, "pref_name": "N-(2-BIPHENYL-4-YL-4-OXO-1,3-THIAZOLIDIN-3-YL)-2-BROMO-5-METHOXYBENZAMIDE", "inchikey": "ANGJSQPQFJXTQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19BrN2O3S/c1-29-18-11-12-20(24)19(13-18)22(28)25-26-21(27)14-30-23(26)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13,23H,14H2,1H3,(H,25,28)", "smiles": "COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3225072, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-HEPTADECAOXAHENHEXACONTAN-1-OL", "inchikey": "PAAWKQJIKMPREQ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3439441, "pref_name": "1-(2, 4-DINITROPHENYL)PYRAZOLIDINE-3, 5-DIONE", "inchikey": "ZXBGQLHLFVKRTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N4O6/c14-8-4-9(15)11(10-8)6-2-1-5(12(16)17)3-7(6)13(18)19/h1-3H,4H2,(H,10,14)", "smiles": "[O-][N+](=O)c1ccc(N2NC(=O)CC2=O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3242425, "pref_name": "CYCLOHEXANONE, 2,6-BIS[(4-AZIDOPHENYL)METHYLENE]-4-METHYL-", "inchikey": "MLIWQXBKMZNZNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O2/c1-19(2)12-14-6-4-5-7-16(14)17(20-19)21-22-18(23)13-8-10-15(24-3)11-9-13/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)", "smiles": "COc1ccc(cc1)C(=O)NNC1=NC(C)(C)Cc2c1cccc2"}, {"compound_id": 3195049, "pref_name": "5,5'-[ETHYLENEBIS(IMINOTRIMETHYLENE)]BIS[3,8-DIAMINO-6-PHENYLPHENANTHRIDINIUM] DICHLORIDE DIHYDROCHLORIDE", "inchikey": "ZKAJUKABUUJRLB-UHFFFAOYSA-N", "inchi": "InChI=1/C46H46N8.4ClH/c47-33-13-17-37-39-19-15-35(49)29-43(39)53(45(41(37)27-33)31-9-3-1-4-10-31)25-7-21-51-23-24-52-22-8-26-54-44-30-36(50)16-20-40(44)38-18-14-34(48)28-42(38)46(54)32-11-5-2-6-12-32;;;;/h1-6,9-20,27-30,49-52H,7-8,21-26,47-48H2;4*1H", "smiles": "[Cl-].[Cl-].Cl.Cl.NC=1C=CC=2C=3C=CC(N)=CC3[N+](=C(C=4C=CC=CC4)C2C1)CCCNCCNCCC[N+]=5C=6C=C(N)C=CC6C=7C=CC(N)=CC7C5C=8C=CC=CC8"}, {"compound_id": 3454921, "pref_name": "(E)-2-(2-((2,3-DICHLOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "NMPWAPLKRABRTE-LTGZKZEYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O3/c1-20-17(22)16(21-23-2)12-7-4-3-6-11(12)10-24-14-9-5-8-13(18)15(14)19/h3-9H,10H2,1-2H3,(H,20,22)/b21-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(Cl)c2Cl"}, {"compound_id": 2128076, "pref_name": "ROCURONIUM", "inchikey": "YXRDKMPIGHSVRX-OOJCLDBCSA-N", "inchi": "InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1", "smiles": "C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1"}, {"compound_id": 3210394, "pref_name": "BICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLIC ACID", "inchikey": "FYGUSUBEMUKACF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O2/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,9,10)", "smiles": "O=C(O)C1CC2C=CC1C2"}, {"compound_id": 3218188, "pref_name": "1,1-DIMETHOXYNON-2-YNE", "inchikey": "RPJGIPAAHSGBEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h11H,4-8H2,1-3H3", "smiles": "CCCCCCC#CC(OC)OC"}, {"compound_id": 3450666, "pref_name": "1-(3-(TRIFLUOROMETHYL)PHENOXY)PROPAN-2-YL BENZYLCARBAMATE", "inchikey": "SXOHFGFVGMSJLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3NO3/c1-13(25-17(23)22-11-14-6-3-2-4-7-14)12-24-16-9-5-8-15(10-16)18(19,20)21/h2-10,13H,11-12H2,1H3,(H,22,23)", "smiles": "CC(COc1cccc(c1)C(F)(F)F)OC(=O)NCc2ccccc2"}, {"compound_id": 3443529, "pref_name": "2-ACETOXY-5-BROMOBENZOIC ACID", "inchikey": "VRJBEVQGJOSGOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7BrO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)", "smiles": "CC(=O)Oc1ccc(Br)cc1C(=O)O"}, {"compound_id": 3205932, "pref_name": "CLOMIFENOXIDE", "inchikey": "PGHWCZITRQNIPM-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H28ClNO2/c1-3-28(29,4-2)19-20-30-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25-", "smiles": "CC[N+]([O-])(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3"}, {"compound_id": 3256440, "pref_name": "12-BROMODODECANOIC ACID", "inchikey": "YYKBWYBUCFHYPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)", "smiles": "OC(=O)CCCCCCCCCCCBr"}, {"compound_id": 3213702, "pref_name": "METHYL (R)-AMINOPHENYLACETATE", "inchikey": "BHFLUDRTVIDDOR-MRVPVSSYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,10H2,1H3/t8-/m1/s1", "smiles": "COC(=O)[C@H](N)c1ccccc1"}, {"compound_id": 3193148, "pref_name": "ACETIC ACID, COMPD. WITH N,N-DIETHYLETHANAMINE (1:1)", "inchikey": "AVBGNFCMKJOFIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N.C2H4O2/c1-4-7(5-2)6-3;1-2(3)4/h4-6H2,1-3H3;1H3,(H,3,4)", "smiles": "CC(O)=O.CCN(CC)CC"}, {"compound_id": 3240337, "pref_name": "CHLORPROETHAZINE", "inchikey": "DBOUGBAQLIXZLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3", "smiles": "CCN(CC)CCCN1c2ccccc2Sc2ccc(Cl)cc12"}, {"compound_id": 3227217, "pref_name": "1,1-DICHLOROSILACYCLOHEXANE", "inchikey": "KPYXTYWOSWVJBL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10Cl2Si/c6-8(7)4-2-1-3-5-8/h1-5H2", "smiles": "Cl[Si]1(Cl)CCCCC1"}, {"compound_id": 2125465, "pref_name": "TIMOLOL", "inchikey": "BLJRIMJGRPQVNF-JTQLQIEISA-N", "inchi": "InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1", "smiles": "CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1"}, {"compound_id": 3457356, "pref_name": "4-(3-(2,4-DICHLOROPHENYL)-1-PHENYL-4,5-DIHYDRO-1HPYRAZOL-5-YL)-3-(4-METHOXYPHENYL)-1-PHENYL-1HPYRAZOLE", "inchikey": "WGPRKLKSKXQRNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H24Cl2N4O/c1-38-25-15-12-21(13-16-25)31-27(20-36(35-31)23-8-4-2-5-9-23)30-19-29(26-17-14-22(32)18-28(26)33)34-37(30)24-10-6-3-7-11-24/h2-18,20,30H,19H2,1H3", "smiles": "COc1ccc(cc1)c2nn(cc2C3CC(=NN3c4ccccc4)c5ccc(Cl)cc5Cl)c6ccccc6"}, {"compound_id": 3439520, "pref_name": "N-CYCLOHEXYL-N-(2-(5-P-TOLYL-1H-1,2,4-TRIAZOL-3-YLTHIO)ETHYL)CYCLOHEXANAMINE", "inchikey": "OKPRPWFDXTTWRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34N4S/c1-18-12-14-19(15-13-18)22-24-23(26-25-22)28-17-16-27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h12-15,20-21H,2-11,16-17H2,1H3,(H,24,25,26)", "smiles": "Cc1ccc(cc1)c2nc(SCCN(C3CCCCC3)C4CCCCC4)n[nH]2"}, {"compound_id": 3255334, "pref_name": "4-SEC-PENTYLPHENOL =  4-(1-METHYLBUTYL)PHENOL = P-SEC-AMYLPHENOL", "inchikey": "JTHGIRIGZAGNOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-3-4-9(2)10-5-7-11(12)8-6-10/h5-9,12H,3-4H2,1-2H3", "smiles": "CCCC(C)c1ccc(O)cc1"}, {"compound_id": 3225695, "pref_name": "CYCLOHEXANONE, 4-(1-METHYLETHYL)-", "inchikey": "FPKISACHVIIMRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-7(2)8-3-5-9(10)6-4-8/h7-8H,3-6H2,1-2H3", "smiles": "CC(C)C1CCC(=O)CC1"}, {"compound_id": 3446283, "pref_name": "1-(4-CHLOROPHENYL)-3-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZIN-2(4H)-YL)PHENYL)PROP-2-EN-1-ONE", "inchikey": "MDUXGCZVJSHQKX-CXUHLZMHSA-N", "inchi": "InChI=1S/C26H20ClN3O3S/c1-17-26-25(22-5-3-4-6-24(22)34(32,33)29(26)2)28-30(17)21-14-7-18(8-15-21)9-16-23(31)19-10-12-20(27)13-11-19/h3-16H,1-2H3/b16-9+", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(\\C=C\\C(=O)c5ccc(Cl)cc5)cc4"}, {"compound_id": 3212854, "pref_name": "LORGLUMIDE", "inchikey": "IEKOTSCYBBDIJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)", "smiles": "CCCCCN(CCCCC)C(=O)C(CCC(O)=O)NC(=O)c1ccc(Cl)c(Cl)c1"}, {"compound_id": 3228603, "pref_name": "N-[1-(PHENYLMETHYL)PIPERIDIN-4-YL]BENZENE-1,2-DIAMINE", "inchikey": "MHXACMFKKGZLNW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23N3/c19-17-8-4-5-9-18(17)20-16-10-12-21(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,20H,10-14,19H2", "smiles": "NC=1C=CC=CC1NC2CCN(CC=3C=CC=CC3)CC2"}, {"compound_id": 3440123, "pref_name": "1,7,9-TRIPHENYL-8-OXA-1,2,4-TRIAZASPIRO[4.5]DECANE-3-THIONE", "inchikey": "MDOFYMKMZGTYJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3OS/c29-23-25-24(27(26-23)20-14-8-3-9-15-20)16-21(18-10-4-1-5-11-18)28-22(17-24)19-12-6-2-7-13-19/h1-15,21-22H,16-17H2,(H2,25,26,29)", "smiles": "S=C1NN(c2ccccc2)C3(CC(OC(C3)c4ccccc4)c5ccccc5)N1"}, {"compound_id": 3433503, "pref_name": "(E,E)-ALPHA-(METHOXYIMINO)-N-METHYL-2-[(((1-(6-CHLORO-1HINDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL]PHENYLACETAMIDE", "inchikey": "YTULXYPFCFILML-ATXWFHBDSA-N", "inchi": "InChI=1S/C22H22ClN3O3/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)25-29-13-16-6-4-5-7-20(16)21(26-28-3)22(27)24-2/h4-10,12H,11,13H2,1-3H3,(H,24,27)/b25-14+,26-21+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1CO\\N=C(/C)\\C2=Cc3ccc(Cl)cc3C2"}, {"compound_id": 3210534, "pref_name": "2,4-DIHYDROXYBUTYRATE", "inchikey": "UFYGCFHQAXXBCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)", "smiles": "OCCC(O)C(O)=O"}, {"compound_id": 3438489, "pref_name": "2-(4-CHLOROBENZYL)-6-(4-METHOXYPHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "ATEDDLISHGIKLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClN3OS/c1-16-8-4-2-7(3-5-8)9-6-15-11(13-9)17-10(12)14-15/h2-6H,1H3", "smiles": "COc1ccc(cc1)c2cn3nc(Cl)sc3n2"}, {"compound_id": 3194889, "pref_name": "5,7-DIHYDROXYTRYPTAMINE", "inchikey": "LXWHQTNFZDTKBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2/c11-2-1-6-5-12-10-8(6)3-7(13)4-9(10)14/h3-5,12-14H,1-2,11H2", "smiles": "NCCc1c[nH]c2c1cc(O)cc2O"}, {"compound_id": 3448531, "pref_name": "3-(4-METHYL-2,5-DIOXO-2,5-DIHYDROFURAN-3-YL)PROPANOIC ACID", "inchikey": "FWBJLYXRIRBVQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O5/c1-4-5(2-3-6(9)10)8(12)13-7(4)11/h2-3H2,1H3,(H,9,10)", "smiles": "CC1=C(CCC(=O)O)C(=O)OC1=O"}, {"compound_id": 3458775, "pref_name": "3-(4-ISOPROPOXYPHENYL)-3-OXOPROPANAL O-ETHYLOXIME", "inchikey": "MUJQKNCCLANIGV-XNTDXEJSSA-N", "inchi": "InChI=1S/C14H19NO3/c1-4-17-15-10-9-14(16)12-5-7-13(8-6-12)18-11(2)3/h5-8,10-11H,4,9H2,1-3H3/b15-10+", "smiles": "CCO\\N=C\\CC(=O)c1ccc(OC(C)C)cc1"}, {"compound_id": 3259519, "pref_name": "ACETYLATED GLYCOL STEARATE", "inchikey": "JSUVMLHNHUCJTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)26-20-19-25-21(2)23/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOC(C)=O"}, {"compound_id": 3431906, "pref_name": "1-(2,4-DIHYDROXY-6-METHOXY-3,5-DIMETHYLPHENYL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "HTDSMOBGCNRBHQ-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-6-12-4-7-13(19)8-5-12/h4-9,19,21-22H,1-3H3/b9-6+", "smiles": "COc1c(C)c(O)c(C)c(O)c1C(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3198972, "pref_name": "2,6-DIMETHYL-1-PIPERIDYLAMINE", "inchikey": "UAHWWAIVYPJROV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16N2/c1-6-4-3-5-7(2)9(6)8/h6-7H,3-5,8H2,1-2H3", "smiles": "NN1C(C)CCCC1C"}, {"compound_id": 3430183, "pref_name": "N-(4-METHOXYPHENYL)-2-(3-METHYL-2-(4-NITROPHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "VEWHQHGHQWMJEK-XUTLUUPISA-N", "inchi": "InChI=1S/C19H18N4O4S/c1-22-16(11-18(24)20-13-5-9-17(27-2)10-6-13)12-28-19(22)21-14-3-7-15(8-4-14)23(25)26/h3-10,12H,11H2,1-2H3,(H,20,24)/b21-19+", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N\\c3ccc(cc3)[N+](=O)[O-])\\N2C)cc1"}, {"compound_id": 3227225, "pref_name": "1-HEXEN-3-ONE, 5-METHYL-1-PHENYL-", "inchikey": "LLVCDRTZBYXKII-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O/c1-11(2)10-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3", "smiles": "CC(C)CC(=O)C=Cc1ccccc1"}, {"compound_id": 3201537, "pref_name": "TRISODIUM 4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]-6-[(2,5,6-TRICHLOROPYRIMIDIN-4-YL)AMINO]BENZENE-1,3-DISULPHONATE", "inchikey": "KGWYMHSWTWJPQV-UHFFFAOYSA-K", "inchi": "InChI=1/C24H14Cl3N5O11S3.3Na/c25-18-22(26)31-24(27)32-23(18)30-11-5-10(13(44(35,36)37)7-14(11)45(38,39)40)29-12-6-15(46(41,42)43)19(28)17-16(12)20(33)8-3-1-2-4-9(8)21(17)34;;;/h1-7,29H,28H2,(H,30,31,32)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC(NC=5N=C(Cl)N=C(Cl)C5Cl)=C(C=C4S(=O)(=O)[O-])S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]"}, {"compound_id": 3216279, "pref_name": "PERFLUBRODEC", "inchikey": "JCAULFRGWRHHIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10BrF21/c11-9(28,29)7(24,25)5(20,21)3(16,17)1(12,13)2(14,15)4(18,19)6(22,23)8(26,27)10(30,31)32", "smiles": "FC(C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3193101, "pref_name": "BUTAMOXAN", "inchikey": "ODRQYAHPAJZPQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-2-3-8-14-9-11-10-15-12-6-4-5-7-13(12)16-11/h4-7,11,14H,2-3,8-10H2,1H3", "smiles": "CCCCNCC1COc2ccccc2O1"}, {"compound_id": 3446487, "pref_name": "2-(3'-CYCLOPROPOXY-3,5-DIFLUOROBIPHENYL-4-YLAMINO)-5-CYCLOPROPYLNICOTINIC ACID", "inchikey": "IBMBXRGWZNBNSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20F2N2O3/c25-20-10-15(14-2-1-3-18(8-14)31-17-6-7-17)11-21(26)22(20)28-23-19(24(29)30)9-16(12-27-23)13-4-5-13/h1-3,8-13,17H,4-7H2,(H,27,28)(H,29,30)", "smiles": "OC(=O)c1cc(cnc1Nc2c(F)cc(cc2F)c3cccc(OC4CC4)c3)C5CC5"}, {"compound_id": 3441632, "pref_name": "N-(4-(2,4-DICHLOROPHENYL)-5-PROPYLTHIAZOL-2-YL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "VYMWSTJWKXWWNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2N4OS2/c1-3-4-12-13(10-6-5-9(17)7-11(10)18)19-16(24-12)20-15(23)14-8(2)21-22-25-14/h5-7H,3-4H2,1-2H3,(H,19,20,23)", "smiles": "CCCc1sc(NC(=O)c2snnc2C)nc1c3ccc(Cl)cc3Cl"}, {"compound_id": 3455473, "pref_name": "N-(2,6-DIFLUOROPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "CYGJHCBNABOIEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F5N2O3/c1-7-12(14(17,18)19)20-24-13(7)23-6-10(22)21(2)11-8(15)4-3-5-9(11)16/h3-5H,6H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2c(F)cccc2F"}, {"compound_id": 3457069, "pref_name": "6-(SEC-BUTYLSULFONYL)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "JJBILSJFTWQRAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO5S2/c1-4-8(2)18(14,15)10-7-5-6-9(11-10)16-17(3,12)13/h5-8H,4H2,1-3H3", "smiles": "CCC(C)S(=O)(=O)c1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3262122, "pref_name": "4-MORPHOLINEETHANETHIOL", "inchikey": "YZVWMFBVTTUSAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NOS/c9-6-3-7-1-4-8-5-2-7/h9H,1-6H2", "smiles": "SCCN1CCOCC1"}, {"compound_id": 3239645, "pref_name": "HOE 33342", "inchikey": "PRDFBSVERLRRMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)", "smiles": "CCOc1ccc(cc1)c1nc2c([nH]1)cc(cc2)c1nc2c([nH]1)cc(cc2)N1CCN(C)CC1"}, {"compound_id": 3243726, "pref_name": "TACAPENEM", "inchikey": "CTEFNVKDRWMZSL-CTNSIQBBSA-N", "inchi": "InChI=1S/C14H18N2O5S/c1-5-10-9(6(2)17)13(19)16(10)11(14(20)21)12(5)22-7-3-8(18)15-4-7/h5-7,9-10,17H,3-4H2,1-2H3,(H,15,18)(H,20,21)/t5-,6-,7-,9-,10-/m1/s1", "smiles": "C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(O)=O)S[C@H]3CNC(=O)C3"}, {"compound_id": 2125733, "pref_name": "ALFENTANIL", "inchikey": "IDBPHNDTYPBSNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3", "smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1"}, {"compound_id": 3260183, "pref_name": "TRINITROPHLOROGLUCINOL, LEAD SALT", "inchikey": "FBRWMAISGZLTOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3N3O9/c10-2-1-3(11)5(8(14)15)6(18-9(16)17)4(2)7(12)13/h1,10-11H", "smiles": "[Pb++].[O-]c1cc([O-])c(c(O[N+]([O-])=O)c1[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 2321071, "pref_name": "ATAGABALIN", "inchikey": "IUVMAUQEZFTTFB-YUMQZZPRSA-N", "inchi": "InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1", "smiles": "C[C@H]1CC(CN)(CC(=O)O)C[C@@H]1C"}, {"compound_id": 3456748, "pref_name": "1-(6-CHLORO-3-(4-FLUOROPHENYL)-3,4-DIHYDRO-2-(1H-IMIDAZOL-1-YL)-QUINAZOLIN-4-YL)PROPAN-2-ONE", "inchikey": "UGDZBAPTZPIENE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClFN4O/c1-13(27)10-19-17-11-14(21)2-7-18(17)24-20(25-9-8-23-12-25)26(19)16-5-3-15(22)4-6-16/h2-9,11-12,19H,10H2,1H3", "smiles": "CC(=O)CC1N(C(=Nc2ccc(Cl)cc12)n3ccnc3)c4ccc(F)cc4"}, {"compound_id": 3233639, "pref_name": "(R)-12-HYDROXYOLEYL OLEATE", "inchikey": "QSALBORXZAWWQU-FHSFBDLLSA-N", "inchi": "InChI=1/C36H68O3/c1-3-5-7-9-10-11-12-13-14-15-16-19-22-25-29-33-36(38)39-34-30-26-23-20-17-18-21-24-28-32-35(37)31-27-8-6-4-2/h13-14,24,28,35,37H,3-12,15-23,25-27,29-34H2,1-2H3", "smiles": "O=C(OCCCCCCCCC=CCC(O)CCCCCC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3460513, "pref_name": "N-(3-TRIFLUOROMETHYLBENZYL)-2-[(3-PHENYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "HDYOYHJECWMNPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18F3N5O2S/c27-26(28,29)18-10-6-7-16(13-18)14-30-21(35)15-37-25-31-20-12-5-4-11-19(20)23-32-24(36)22(33-34(23)25)17-8-2-1-3-9-17/h1-13H,14-15H2,(H,30,35)", "smiles": "FC(F)(F)c1cccc(CNC(=O)CSC2=Nc3ccccc3C4=NC(=O)C(=NN24)c5ccccc5)c1"}, {"compound_id": 3232496, "pref_name": "BENZOIC ACID, 2-HYDROXY-5-[[4-[[[[2-METHOXY-4-[(3-SULFOPHENYL)AZO]PHENYL]AMINO]CARBONYL]AMINO]PHENYL]AZO]-", "inchikey": "QLPXEVTZQMICLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22N6O8S/c1-41-25-15-20(33-31-18-3-2-4-21(13-18)42(38,39)40)9-11-23(25)29-27(37)28-16-5-7-17(8-6-16)30-32-19-10-12-24(34)22(14-19)26(35)36/h2-15,30H,1H3,(H,35,36)(H2,28,29,37)(H,38,39,40)/b32-19+,33-31?", "smiles": "COc1c(NC(=O)Nc2ccc(N/N=C/3C=CC(=O)C(=C3)C(=O)O)cc2)ccc(c1)N=Nc1cc(ccc1)S(=O)(=O)O"}, {"compound_id": 3436460, "pref_name": "3-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "DKGQIKHZCMJLMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13N3O2S/c25-14-10-11-17-18(12-14)27-21(23-17)24-19(13-6-2-1-3-7-13)22-16-9-5-4-8-15(16)20(24)26/h1-12,25H", "smiles": "Oc1ccc2nc(sc2c1)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3198110, "pref_name": "ETHYL 3-METHYL-4-OXOHEPTANOATE", "inchikey": "DXRJGHNIYCEKBM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O3/c1-4-6-9(11)8(3)7-10(12)13-5-2/h8H,4-7H2,1-3H3", "smiles": "O=C(OCC)CC(C(=O)CCC)C"}, {"compound_id": 3435654, "pref_name": "N-(3-OXO-3-(PIPERIDIN-1-YL)PROP-1-EN-2-YL)ACETAMIDE", "inchikey": "RWZURPFKHWTBRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O2/c1-8(11-9(2)13)10(14)12-6-4-3-5-7-12/h1,3-7H2,2H3,(H,11,13)", "smiles": "CC(=O)NC(=C)C(=O)N1CCCCC1"}, {"compound_id": 3233101, "pref_name": "3-METHOXYPHENYLACETIC ACID", "inchikey": "LEGPZHPSIPPYIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)", "smiles": "COC1=CC=CC(=C1)CC(=O)O"}, {"compound_id": 3228275, "pref_name": "4-AMINO-N-PHENYLTOLUENE-3-SULPHONAMIDE", "inchikey": "BIXYENQGVAOIJE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14N2O2S/c1-10-7-8-12(14)13(9-10)18(16,17)15-11-5-3-2-4-6-11/h2-9,15H,14H2,1H3", "smiles": "O=S(=O)(NC=1C=CC=CC1)C2=CC(=CC=C2N)C"}, {"compound_id": 3444176, "pref_name": "N-(5-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-HYDROXY-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)PROPANE-1-SULFONAMIDE", "inchikey": "JFKICRWUTXILFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3O3S/c1-2-10-23(21,22)19-15-12-4-3-5-13(16-17-8-9-18-16)11(12)6-7-14(15)20/h6-7,13,19-20H,2-5,8-10H2,1H3,(H,17,18)", "smiles": "CCCS(=O)(=O)Nc1c(O)ccc2C(CCCc12)C3=NCCN3"}, {"compound_id": 3217225, "pref_name": "2,3-DICHLOROBENZOIC ACID", "inchikey": "QAOJBHRZQQDFHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)", "smiles": "OC(=O)c1cccc(Cl)c1Cl"}, {"compound_id": 3447808, "pref_name": "3-METHYL-2-CYCLOPROPYL-4-OXO-6,7,8,8A-TETRAHYDRO-4H-PYRROLO[2,1-B]-1,3-OXAZINE", "inchikey": "ILJXACFPEYTPJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-7-10(8-4-5-8)14-9-3-2-6-12(9)11(7)13/h8-9H,2-6H2,1H3", "smiles": "CC1=C(OC2CCCN2C1=O)C3CC3"}, {"compound_id": 3232814, "pref_name": "ADENOSINE 3-PHOSPHATE 5-PHOSPHOSULFATE", "inchikey": "GACDQMDRPRGCTN-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1", "smiles": "O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OS(=O)(=O)O)O"}, {"compound_id": 3439584, "pref_name": "3-(3-(2-CHLOROPHENYL)ACRYLOYL)-4-HYDROXY-2H-CHROMEN-2-ONE", "inchikey": "XRIMWNNBWYYOPF-MDZDMXLPSA-N", "inchi": "InChI=1S/C18H11ClO4/c19-13-7-3-1-5-11(13)9-10-14(20)16-17(21)12-6-2-4-8-15(12)23-18(16)22/h1-10,21H/b10-9+", "smiles": "OC1=C(C(=O)\\C=C\\c2ccccc2Cl)C(=O)Oc3ccccc13"}, {"compound_id": 3454674, "pref_name": "(E)-2-(2-((2-CHLOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "LJPKEIUPKWNXFI-CAPFRKAQSA-N", "inchi": "InChI=1S/C17H17ClN2O3/c1-19-17(21)16(20-22-2)13-8-4-3-7-12(13)11-23-15-10-6-5-9-14(15)18/h3-10H,11H2,1-2H3,(H,19,21)/b20-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccccc2Cl"}, {"compound_id": 3250927, "pref_name": "DISODIUM 2,2'-([1,1'-BIPHENYL]-4,4'-DIYLDIVINYLENE)BIS(BENZENESULPHONATE)", "inchikey": "PMPJQLCPEQFEJW-UHFFFAOYSA-L", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)c1ccccc1C=Cc1ccc(cc1)-c1ccc(C=Cc2ccccc2S([O-])(=O)=O)cc1"}, {"compound_id": 3436036, "pref_name": "(Z)-2-(5-BROMO-1-(4-METHYLBENZYL)-2-OXOINDOLIN-3-YLIDENE)-N-(4-CHLOROPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "LKRPYXIDAJUDJO-MEFGMAGPSA-N", "inchi": "InChI=1S/C23H18BrClN4OS/c1-14-2-4-15(5-3-14)13-29-20-11-6-16(24)12-19(20)21(22(29)30)27-28-23(31)26-18-9-7-17(25)8-10-18/h2-12H,13H2,1H3,(H2,26,28,31)/b27-21-", "smiles": "Cc1ccc(CN2C(=O)\\C(=N/NC(=S)Nc3ccc(Cl)cc3)\\c4cc(Br)ccc24)cc1"}, {"compound_id": 3427563, "pref_name": "2-ISOPROPOXY-3-(4-{2-[5-(2-TRIFLUOROMETHYL-PHENYL)-[1,2,4]OXADIAZOL-3-YL]-ETHOXY}-PHENYL)-PROPIONIC ACID ", "inchikey": "OYIYBLOVOOUFIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23F3N2O5/c1-14(2)32-19(22(29)30)13-15-7-9-16(10-8-15)31-12-11-20-27-21(33-28-20)17-5-3-4-6-18(17)23(24,25)26/h3-10,14,19H,11-13H2,1-2H3,(H,29,30)", "smiles": "CC(C)OC(Cc1ccc(OCCc2noc(n2)c3ccccc3C(F)(F)F)cc1)C(=O)O"}, {"compound_id": 3224525, "pref_name": "POTASSIUM 3-(ALLYLOXY)PROPANESULPHONATE", "inchikey": "VHFYFKHKGFFLTE-UHFFFAOYSA-M", "inchi": "InChI=1/C6H12O4S.K/c1-2-4-10-5-3-6-11(7,8)9;/h2H,1,3-6H2,(H,7,8,9);/q;+1/p-1", "smiles": "[K+].O=S(=O)([O-])CCCOCC=C"}, {"compound_id": 3435319, "pref_name": "4-METHYL-BENZOIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "BEIVYLAQFIHIJB-YZYNAAERSA-N", "inchi": "InChI=1S/C29H26O8/c1-15-4-6-16(7-5-15)28(30)37-27-23(32-2)10-18(11-24(27)33-3)25-20-12-22-21(35-14-36-22)9-17(20)8-19-13-34-29(31)26(19)25/h4-7,9-12,19,25-26H,8,13-14H2,1-3H3/t19-,25+,26-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC(=O)c2ccc(C)cc2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3261811, "pref_name": "6-NITROINDAN-1-ONE", "inchikey": "MLRACZPAMDFORH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO3/c11-9-4-2-6-1-3-7(10(12)13)5-8(6)9/h1,3,5H,2,4H2", "smiles": "[O-][N+](=O)c1cc2c(CCC2=O)cc1"}, {"compound_id": 3431250, "pref_name": "3,3'-(2,3-DIHYDROBENZO[B][1,4]THIAZEPINE-2,4-DIYL)DIPHENOL ", "inchikey": "HAWJYJKVVJPFCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO2S/c23-16-7-3-5-14(11-16)19-13-21(15-6-4-8-17(24)12-15)25-20-10-2-1-9-18(20)22-19/h1-12,21,23-24H,13H2", "smiles": "Oc1cccc(c1)C2CC(=Nc3ccccc3S2)c4cccc(O)c4"}, {"compound_id": 3201092, "pref_name": "1-METHYLADENOSINE", "inchikey": "GFYLSDSUCHVORB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3", "smiles": "Cn1cnc2c(c1=N)ncn2C3C(C(C(O3)CO)O)O"}, {"compound_id": 3204336, "pref_name": "1H,1H,9H-PERFLUORONONYL ACRYLATE", "inchikey": "QXDKTLFTMZTCKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6F16O2/c1-2-4(29)30-3-6(15,16)8(19,20)10(23,24)12(27,28)11(25,26)9(21,22)7(17,18)5(13)14/h2,5H,1,3H2", "smiles": "C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(C=C)=O"}, {"compound_id": 3249062, "pref_name": "3,5,8-TRIMETHYLNON-7-ENE-2,4-DIONE", "inchikey": "UQFBGHSPOHCDIM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-8(2)6-7-9(3)12(14)10(4)11(5)13/h6,9-10H,7H2,1-5H3", "smiles": "O=C(C)C(C(=O)C(C)CC=C(C)C)C"}, {"compound_id": 3236976, "pref_name": "TETRABROMOCYCLOOCTANE", "inchikey": "QNXYKDOPJCQMGV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12Br4/c9-7(10)5-3-1-2-4-6-8(7,11)12/h1-6H2", "smiles": "BrC1(Br)CCCCCCC1(Br)Br"}, {"compound_id": 3235282, "pref_name": "4-(XYLYLAZO)XYLIDINE", "inchikey": "OODXERWEWPNTPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3/c1-11-5-6-15(12(2)9-11)18-19-16(4)8-7-14(17)13(3)10-16/h5-6,9-10,17H,7-8H2,1-4H3", "smiles": "Cc1ccc(N=NC2(C)CC=C(N)C(=C2)C)c(C)c1"}, {"compound_id": 3236488, "pref_name": "DIETHYLALUMINIUM CHLORIDE", "inchikey": "YNLAOSYQHBDIKW-UHFFFAOYSA-M", "inchi": "InChI=1/2C2H5.Al.ClH/c2*1-2;;/h2*1H2,2H3;;1H/q;;+1;/p-1/rC4H10AlCl/c1-3-5(6)4-2/h3-4H2,1-2H3", "smiles": "CC[Al](Cl)CC"}, {"compound_id": 3217057, "pref_name": "N-METHYLPHTHALIMIDE", "inchikey": "ZXLYYQUMYFHCLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3", "smiles": "CN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3215890, "pref_name": "3-BUTYLPYRIDINE", "inchikey": "QSNMFWFDOFQASV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3", "smiles": "CCCCc1cccnc1"}, {"compound_id": 3449789, "pref_name": "2-(4-BENZYLPHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "JEHNRZWQHUGDJH-LDADJPATSA-N", "inchi": "InChI=1S/C17H19NO2/c1-2-20-18-12-13-19-17-10-8-16(9-11-17)14-15-6-4-3-5-7-15/h3-12H,2,13-14H2,1H3/b18-12+", "smiles": "CCO\\N=C\\COc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3214403, "pref_name": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-HEXADECAFLUORONONANOYL CHLORIDE", "inchikey": "RJYUFWDUKZUCSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9HClF16O/c10-1(27)3(13,14)5(17,18)7(21,22)9(25,26)8(23,24)6(19,20)4(15,16)2(11)12/h2H", "smiles": "O=C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl"}, {"compound_id": 3446411, "pref_name": "ETHYL 2-(5-(4-(2-BROMOETHOXY)BENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "PADUOKGJTXEALA-LCYFTJDESA-N", "inchi": "InChI=1S/C16H16BrNO5S/c1-2-22-14(19)10-18-15(20)13(24-16(18)21)9-11-3-5-12(6-4-11)23-8-7-17/h3-6,9H,2,7-8,10H2,1H3/b13-9-", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C/c2ccc(OCCBr)cc2)\\C1=O"}, {"compound_id": 2323776, "pref_name": "MGS-0210", "inchikey": "SVZJNGHWEHDHLT-OUSKECTQSA-N", "inchi": "InChI=1S/C22H28Cl2FNO5/c1-2-3-4-5-6-9-30-20(29)21(25)14-11-17(22(26,18(14)21)19(27)28)31-12-13-7-8-15(23)16(24)10-13/h7-8,10,14,17-18H,2-6,9,11-12,26H2,1H3,(H,27,28)/t14-,17-,18+,21-,22+/m1/s1", "smiles": "CCCCCCCOC(=O)[C@@]1(F)[C@@H]2C[C@@H](OCc3ccc(Cl)c(Cl)c3)[C@@](N)(C(=O)O)[C@@H]21"}, {"compound_id": 3239660, "pref_name": "(1,3-DIMETHYLBUTYLIDENE)BIS(TERT-BUTYL) PEROXIDE", "inchikey": "LRAJIZIAZYBDPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-11(2)8-14(7)9-12(3,4)15-16-13(5,6)10-14/h11H,8-10H2,1-7H3", "smiles": "CC(C)CC1(C)CC(C)(C)OOC(C)(C)C1"}, {"compound_id": 3226096, "pref_name": "1,2,4,5-TETRAMETHYL-3,6-DINITROBENZENE", "inchikey": "AEPQXGFMAZTUEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4/c1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14/h1-4H3", "smiles": "Cc1c(C)c(c(C)c(C)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3252929, "pref_name": "CYCLOHEXANE, HEXACOSYL-", "inchikey": "IAAZRRNEHQJEJS-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCC1CCCCC1"}, {"compound_id": 3449447, "pref_name": "2-ETHOXY-6-ETHYL-4H-1,3,2-BENZODIOXAPHOSPHORIN 2-SULFIDE", "inchikey": "ZYWBSGKZEKVZGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15O3PS/c1-3-9-5-6-11-10(7-9)8-13-15(16,14-11)12-4-2/h5-7H,3-4,8H2,1-2H3", "smiles": "CCOP1(=S)OCc2cc(CC)ccc2O1"}, {"compound_id": 3233349, "pref_name": "1,3-PROPANEDIAMINE, N,N'-DIETHYL-", "inchikey": "BEPGHZIEOVULBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3", "smiles": "CCNCCCNCC"}, {"compound_id": 3195681, "pref_name": "PHENOL, 4,4'-SULFONYLBIS[2,6-DIMETHYL-", "inchikey": "SUCTVKDVODFXFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O4S/c1-9-5-13(6-10(2)15(9)17)21(19,20)14-7-11(3)16(18)12(4)8-14/h5-8,17-18H,1-4H3", "smiles": "Cc1cc(cc(C)c1O)S(=O)(=O)c1cc(C)c(O)c(C)c1"}, {"compound_id": 3452022, "pref_name": "6-NITRO-1-(PROP-2YNYL)-2-TRIFLUOROMETHYL)-1HBENZIMIDAZOLE", "inchikey": "KZWVTHLDHWYVIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6F3N3O2/c1-2-5-16-9-6-7(17(18)19)3-4-8(9)15-10(16)11(12,13)14/h1,3-4,6H,5H2", "smiles": "[O-][N+](=O)c1ccc2nc(n(CC#C)c2c1)C(F)(F)F"}, {"compound_id": 3453753, "pref_name": "S-5-[4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL]-6-FLUOROBENZOTHIAZOL-2-YL O-METHYL CARBONOTHIOATE", "inchikey": "VSHQJYJNLVGTBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N4O3S2/c1-5-18-20(12(21)19(5)10(15)16)8-4-7-9(3-6(8)14)24-11(17-7)25-13(22)23-2/h3-4,10H,1-2H3", "smiles": "COC(=O)Sc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2s1"}, {"compound_id": 3223864, "pref_name": "FERULENOL", "inchikey": "NJJDBBUWWOAOLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c2ccccc2oc1=O"}, {"compound_id": 3428787, "pref_name": "5-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1-BUTYL-3-ISOPROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "KGDCUODBLBTVJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6O2/c1-4-5-14-31-21(22(25(32)33)23(28-31)16(2)3)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)24-26-29-30-27-24/h6-13,16H,4-5,14-15H2,1-3H3,(H,32,33)(H,26,27,29,30)", "smiles": "CCCCn1nc(C(C)C)c(C(=O)O)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3440017, "pref_name": "2-[4-(4-FLUOROPHENYLACETAMIDO)PHENYL]BENZOTHIAZOLE", "inchikey": "BMSLYXCENWZVCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15FN2OS/c22-16-9-5-14(6-10-16)13-20(25)23-17-11-7-15(8-12-17)21-24-18-3-1-2-4-19(18)26-21/h1-12H,13H2,(H,23,25)", "smiles": "Fc1ccc(CC(=O)Nc2ccc(cc2)c3nc4ccccc4s3)cc1"}, {"compound_id": 3208974, "pref_name": "DEET", "inchikey": "MMOXZBCLCQITDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3", "smiles": "c1(C(N(CC)CC)=O)cc(C)ccc1"}, {"compound_id": 3428352, "pref_name": "4-{2-BUTYL-5-[1-(3-HYDROXY-PROPYL)-3-(2-METHYL-THIAZOL-4-YLMETHYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "FMSLROBRJCJOHN-OYKKKHCWSA-N", "inchi": "InChI=1S/C28H33N5O5S/c1-4-5-7-25-29-15-23(32(25)16-20-8-10-21(11-9-20)27(36)38-3)14-24-26(35)31(12-6-13-34)28(37)33(24)17-22-18-39-19(2)30-22/h8-11,14-15,18,34H,4-7,12-13,16-17H2,1-3H3/b24-14-", "smiles": "CCCCc1ncc(\\C=C\\2/N(Cc3csc(C)n3)C(=O)N(CCCO)C2=O)n1Cc4ccc(cc4)C(=O)OC"}, {"compound_id": 3447845, "pref_name": "3-(HYDROXY(4-ISOPROPYLPHENYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "CPJOVGYVLTUFSE-NXVVXOECSA-N", "inchi": "InChI=1S/C17H21NO3/c1-10(2)12-5-7-13(8-6-12)16(20)15-14(19)9-18(11(3)4)17(15)21/h5-8,10-11,20H,9H2,1-4H3/b16-15-", "smiles": "CC(C)N1CC(=O)\\C(=C(\\O)/c2ccc(cc2)C(C)C)\\C1=O"}, {"compound_id": 3227092, "pref_name": "OCTANAMIDE, N-[3-(DIMETHYLAMINO)PROPYL]-", "inchikey": "RZJGTTOKUNMVCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28N2O/c1-4-5-6-7-8-10-13(16)14-11-9-12-15(2)3/h4-12H2,1-3H3,(H,14,16)", "smiles": "CCCCCCCC(=O)NCCCN(C)C"}, {"compound_id": 3224326, "pref_name": "2-[[CYCLOHEXYL(2-HYDROXYETHYL)AMINO]METHYL]-1,2-BENZISOTHIAZOL-3(2H)-ONE", "inchikey": "BSADNVUPCPLKGY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22N2O2S/c19-11-10-17(13-6-2-1-3-7-13)12-18-16(20)14-8-4-5-9-15(14)21-18/h4-5,8-9,13,19H,1-3,6-7,10-12H2", "smiles": "O=C1C=2C=CC=CC2SN1CN(CCO)C3CCCCC3"}, {"compound_id": 3225415, "pref_name": "BENZENESULFONAMIDE", "inchikey": "KHBQMWCZKVMBLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)", "smiles": "C1=C(C=CC=C1)[S](N)(=O)=O"}, {"compound_id": 3205644, "pref_name": "4-PENTENOIC ACID", "inchikey": "HVAMZGADVCBITI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)", "smiles": "OC(=O)CCC=C"}, {"compound_id": 3202677, "pref_name": "2,5-FURANDIONE, 3-METHYL-", "inchikey": "AYKYXWQEBUNJCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h2H,1H3", "smiles": "CC1=CC(=O)OC1=O"}, {"compound_id": 3205535, "pref_name": "19-NORLANOST-5-EN-11-ONE, 20,24-EPOXY-3,16,25-TRIHYDROXY-9-METHYL-, (9\u0392,10\u0391,24S)-", "inchikey": "LLGCYQRLKAFMOX-UHFFFAOYNA-N", "inchi": "InChI=1/C30H48O5/c1-25(2)17-9-11-20-27(5)15-19(31)24(29(7)14-13-23(35-29)26(3,4)34)28(27,6)16-22(33)30(20,8)18(17)10-12-21(25)32/h9,18-21,23-24,31-32,34H,10-16H2,1-8H3", "smiles": "C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C)O"}, {"compound_id": 3252416, "pref_name": "1-TRIACONTANOL", "inchikey": "REZQBEBOWJAQKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO"}, {"compound_id": 3445744, "pref_name": "ETHYL 3-((5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(1,3-DIBENZYLUREIDO)PROPANOATE", "inchikey": "QTMSMEWLPZUESH-ZXYCDMBPSA-N", "inchi": "InChI=1S/C34H40N2O7/c1-4-39-28(37)20-27(36(22-25-16-10-6-11-17-25)33(38)35-21-24-14-8-5-9-15-24)29-30(40-23-26-18-12-7-13-19-26)31-32(41-29)43-34(2,3)42-31/h5-19,27,29-32H,4,20-23H2,1-3H3,(H,35,38)/t27?,29-,30+,31-,32-/m1/s1", "smiles": "CCOC(=O)CC([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc3ccccc3)N(Cc4ccccc4)C(=O)NCc5ccccc5"}, {"compound_id": 3427379, "pref_name": "5-IODO,5'-DEOXYTUBERCIDIN", "inchikey": "NTXUAWGNGBSCRS-TZQXKBMNSA-N", "inchi": "InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1", "smiles": "C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23"}, {"compound_id": 2320103, "pref_name": "TIRBANIBULIN", "inchikey": "HUNGUWOZPQBXGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)", "smiles": "O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1"}, {"compound_id": 3226812, 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"pref_name": "10H-PHENOTHIAZINE, 3,7-DIISOOCTYL-", "inchikey": "JPVMUULPJCDXNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H41NS/c1-21(2)11-7-5-9-13-23-15-17-25-27(19-23)30-28-20-24(16-18-26(28)29-25)14-10-6-8-12-22(3)4/h15-22,29H,5-14H2,1-4H3", "smiles": "CC(C)CCCCCc1cc2c(Nc3c(S2)cc(CCCCCC(C)C)cc3)cc1"}, {"compound_id": 3445678, "pref_name": "3ALPHA-17ALPHA-CINCHOPHYLLINE", "inchikey": "ZOSNISAWXLHCSM-CBJYTOFKSA-N", "inchi": "InChI=1S/C30H34N4O/c1-3-18-17-34-14-12-21-20-7-4-5-8-23(20)32-30(21)26(34)16-19(18)15-25-29-22(11-13-31-25)28-24(33-29)9-6-10-27(28)35-2/h3-10,18-19,25-26,31-33H,1,11-17H2,2H3/t18-,19-,25+,26-/m0/s1", "smiles": "COc1cccc2[nH]c3[C@@H](C[C@H]4C[C@@H]5N(CCc6c5[nH]c7ccccc67)C[C@@H]4C=C)NCCc3c12"}, {"compound_id": 3197589, "pref_name": "[2-(1-ETHOXYETHOXY)ETHYL]BENZENE", "inchikey": "QQDGMPOYFGNLMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-3-13-11(2)14-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3", "smiles": "CCOC(C)OCCc1ccccc1"}, {"compound_id": 3211045, "pref_name": 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N-(5-CHLORO-2-METHYLPHENYL)-3-HYDROXY-4-[[2-METHOXY-5-[(PHENYLAMINO)CARBONYL]PHENYL]AZO]-", "inchikey": "WWPCXBSKDSUELS-UHFFFAOYSA-N", "inchi": "InChI=1/C32H25ClN4O4/c1-19-12-14-22(33)18-26(19)35-32(40)25-16-20-8-6-7-11-24(20)29(30(25)38)37-36-27-17-21(13-15-28(27)41-2)31(39)34-23-9-4-3-5-10-23/h3-18,38H,1-2H3,(H,34,39)(H,35,40)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=C(OC)C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC(Cl)=CC=C5C)=C2"}, {"compound_id": 3429362, "pref_name": "2-{4-[4-(ACETYLMETHYLAMINO)-4'-CHLOROBIPHENYL-2-YLMETHOXY]-2-FLUOROPHENYL}-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "WATVMIFATPCHKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H33ClFN3O4/c1-22(42)40(2)28-13-15-30(23-8-11-26(37)12-9-23)25(18-28)21-45-29-14-16-31(32(38)20-29)35-39-33-19-24(36(43)44)10-17-34(33)41(35)27-6-4-3-5-7-27/h8-20,27H,3-7,21H2,1-2H3,(H,43,44)", "smiles": "CN(C(=O)C)c1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3255215, "pref_name": "PHENBUTAMIDE", 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"3-METHYL-2-(4-MORPHOLINYLCARBONYL)-4H-1,4-BENZOTHIAZINE", "inchikey": "COGSCDOYEBDCEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2S/c1-10-13(14(17)16-6-8-18-9-7-16)19-12-5-3-2-4-11(12)15-10/h2-5,15H,6-9H2,1H3", "smiles": "CC1=C(Sc2ccccc2N1)C(=O)N3CCOCC3"}, {"compound_id": 3449978, "pref_name": "(Z)-2-(4-BROMOBENZYLIDENE)-1-(1H-IMIDAZOL-1-YL)-3,3-DIMETHYLBUTAN-1-ONE", "inchikey": "SHVDROOJUHWNDG-GXDHUFHOSA-N", "inchi": "InChI=1S/C16H17BrN2O/c1-16(2,3)14(15(20)19-9-8-18-11-19)10-12-4-6-13(17)7-5-12/h4-11H,1-3H3/b14-10+", "smiles": "CC(C)(C)\\C(=C\\c1ccc(Br)cc1)\\C(=O)n2ccnc2"}, {"compound_id": 3239032, "pref_name": "[ASP\u00b3,DMADDA5,DHB7]MC\u2010LR", "inchikey": "UYJLVJJFDLREAV-OHXBTAIVSA-N", "inchi": 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"CSCC[C@H](NCCC(=O)N1c2ccccc2C=Cc3ccccc13)C(=O)O"}, {"compound_id": 3252830, "pref_name": "AMMONIUM 5-(2,4,6-TRIOXOPERHYDROPYRIMIDIN-5-YLIDENEAMINO)BARBITURATE", "inchikey": "CKUIXUMHBVWXEB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5N5O6.H3N/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17;/h1H,(H2,10,11,14,15,18)(H2,12,13,16,17,19);1H3", "smiles": "O=C1NC(=O)C(=NC2C(=O)N=C([O-])NC2=O)C(=O)N1.[NH4+]"}, {"compound_id": 3433024, "pref_name": "(1S,8R)-5-(2-CHLORO-THIAZOL-5-YLMETHYL)-7-NITRO-11-OXA-2,5-DIAZA-TRICYCLO[6.2.1.0(2,6)]UNDEC-6-ENE", "inchikey": "UFRSFWVAFBZPGI-BDAKNGLRSA-N", "inchi": "InChI=1S/C12H13ClN4O3S/c13-12-14-5-7(21-12)6-15-3-4-16-9-2-1-8(20-9)10(11(15)16)17(18)19/h5,8-9H,1-4,6H2/t8-,9+/m1/s1", "smiles": "[O-][N+](=O)C1=C2N(Cc3cnc(Cl)s3)CCN2[C@@H]4CC[C@H]1O4"}, {"compound_id": 3460978, "pref_name": "3-[3-(4-FLUOROPHENYL)-1,2,4-OXADIAZOL-5-YL]-PROPIONIC ACID ", "inchikey": "BUMRHSFCLPSTJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9FN2O3/c12-8-3-1-7(2-4-8)11-13-9(17-14-11)5-6-10(15)16/h1-4H,5-6H2,(H,15,16)", "smiles": "OC(=O)CCc1onc(n1)c2ccc(F)cc2"}, {"compound_id": 3206218, "pref_name": "HEX-3-ENYL HEXADECANOATE", "inchikey": "IUZMHZICJDXCSE-SOFGYWHQSA-N", "inchi": "InChI=1S/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22(23)24-21-19-8-6-4-2/h6,8H,3-5,7,9-21H2,1-2H3/b8-6+", "smiles": "O=C(CCCCCCCCCCCCCCC)OCCC=CCC"}, {"compound_id": 3243655, "pref_name": "M-(CHLOROCARBONYL)BENZENESULPHONIC ACID", "inchikey": "WRHCKIKUFJDDPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO4S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)", "smiles": "OS(=O)(=O)c1cc(ccc1)C(=O)Cl"}, {"compound_id": 3194942, "pref_name": "1,4-DIAMINO-2,3-DIHYDROANTHRAQUINONE", "inchikey": "SSGALQHXKMAJTL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4H,5-6,15-16H2", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(N)CCC(N)=C13"}, {"compound_id": 3245741, "pref_name": "4-METHOXY-A-METHYLBENZYL PROPIONATE", "inchikey": "WNHUSXOIBXEAMM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O3/c1-4-12(13)15-9(2)10-5-7-11(14-3)8-6-10/h5-9H,4H2,1-3H3", "smiles": "O=C(OC(C1=CC=C(OC)C=C1)C)CC"}, {"compound_id": 3449708, "pref_name": "METHYL 2-((1-(4-CHLORO-2-FLUORO-5-(PHENYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL(METHOXY)CARBAMATE", "inchikey": "QMXHIIKRJLMGST-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23ClFN5O6S/c1-16-28-31(24(33)30(16)15-17-9-7-8-12-22(17)32(38-3)25(34)37-2)23-14-21(19(26)13-20(23)27)29-39(35,36)18-10-5-4-6-11-18/h4-14,29H,15H2,1-3H3", "smiles": "CON(C(=O)OC)c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)c4ccccc4)c(Cl)cc3F)C"}, {"compound_id": 3232139, "pref_name": "4-TERT-BUTYLBENZALDEHYDE", "inchikey": "OTXINXDGSUFPNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3", "smiles": "CC(C)(C)c1ccc(C=O)cc1"}, {"compound_id": 3445597, "pref_name": "6,8-DIBROMO)-2-PHENYL-3-(6-NITROBENZOTHIAZOL-2-YL)-4(3H)-QUINAZOLINONE", "inchikey": "ZGSXOVFFNAFLIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H10Br2N4O3S/c22-12-8-14-18(15(23)9-12)25-19(11-4-2-1-3-5-11)26(20(14)28)21-24-16-7-6-13(27(29)30)10-17(16)31-21/h1-10H", "smiles": "[O-][N+](=O)c1ccc2nc(sc2c1)N3C(=O)c4cc(Br)cc(Br)c4N=C3c5ccccc5"}, {"compound_id": 3205182, "pref_name": "1-PIPERAZINEETHANOL, 4-[[4-[3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]PHENYL]SULFONYL]-", "inchikey": "WXKJQQTYGXGVQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN4O3S/c22-18-3-1-17(2-4-18)21-9-10-26(23-21)19-5-7-20(8-6-19)30(28,29)25-13-11-24(12-14-25)15-16-27/h1-8,27H,9-16H2", "smiles": "OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1"}, {"compound_id": 3224140, "pref_name": "5-(N,N-DIETHYLAMINOSULPHONYL)-2-METHOXYBENZENEDIAZONIUM CHLORIDE", "inchikey": "KKLHKLGGOAYNBC-UHFFFAOYSA-M", "inchi": "InChI=1/C11H16N3O3S.ClH/c1-4-14(5-2)18(15,16)9-6-7-11(17-3)10(8-9)13-12;/h6-8H,4-5H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].N#[N+]C1=CC(=CC=C1OC)S(=O)(=O)N(CC)CC"}, {"compound_id": 3208904, "pref_name": "HEPTANE, 1-CHLORO-", "inchikey": "DZMDPHNGKBEVRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3", "smiles": "CCCCCCCCl"}, {"compound_id": 3445436, "pref_name": "2-BROMO-3-(3,5-DIMETHYL-1-PHENYL-1H-PYRAZOL-4-YL)-2-PROPENOIC ACID", "inchikey": "SVMJNGRJHKTKHA-JYRVWZFOSA-N", "inchi": "InChI=1S/C14H13BrN2O2/c1-9-12(8-13(15)14(18)19)10(2)17(16-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,18,19)/b13-8-", "smiles": "Cc1nn(c(C)c1\\C=C(/Br)\\C(=O)O)c2ccccc2"}, {"compound_id": 3223319, "pref_name": "[DMADDA5]MC\u2010YR", "inchikey": "WZIFCFVNRWFPIQ-GAOADQHISA-N", "inchi": "InChI=1S/C51H70N10O13/c1-27(24-28(2)40(63)26-33-12-9-8-10-13-33)15-20-36-29(3)43(65)58-38(49(71)72)21-22-41(64)61(7)32(6)46(68)55-31(5)45(67)59-39(25-34-16-18-35(62)19-17-34)48(70)60-42(50(73)74)30(4)44(66)57-37(47(69)56-36)14-11-23-54-51(52)53/h8-10,12-13,15-20,24,28-31,36-40,42,62-63H,6,11,14,21-23,25-26H2,1-5,7H3,(H,55,68)(H,56,69)(H,57,66)(H,58,65)(H,59,67)(H,60,70)(H,71,72)(H,73,74)(H4,52,53,54)/b20-15+,27-24+/t28-,29-,30-,31+,36-,37-,38+,39-,40-,42+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](O)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 2124955, "pref_name": "PEXIDARTINIB HYDROCHLORIDE", "inchikey": "CJLUYLRKLUYCEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClF3N5.ClH/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24;/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29);1H", "smiles": "Cl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1"}, {"compound_id": 3460640, "pref_name": "N-(2-OXO-2-(O-TOLYLAMINO)ETHYL)BENZAMIDE", "inchikey": "SQVUSYGZBPXNIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2/c1-12-7-5-6-10-14(12)18-15(19)11-17-16(20)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,17,20)(H,18,19)", "smiles": "Cc1ccccc1NC(=O)CNC(=O)c2ccccc2"}, {"compound_id": 3257534, "pref_name": "OLEYL ISOOCTADECANOATE", "inchikey": "AVIRVCOMMNJIBK-QXMHVHEDSA-N", "inchi": "InChI=1S/C36H70O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-34-38-36(37)33-30-27-24-21-18-15-14-17-20-23-26-29-32-35(2)3/h11-12,35H,4-10,13-34H2,1-3H3/b12-11-", "smiles": "CCCCCCCCC=C/CCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3248201, "pref_name": "JACEIDIN", "inchikey": "XUWTZJRCCPNNJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3", "smiles": "COc1cc(ccc1O)c1c(c(=O)c2c(cc(c(c2O)OC)O)o1)OC"}, {"compound_id": 3248855, "pref_name": "1,4-BENZENEDIMETHANETHIOL", "inchikey": "IYPNRTQAOXLCQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2", "smiles": "SCc1ccc(CS)cc1"}, {"compound_id": 3211300, "pref_name": "ISOPROPYL ISOBUTYRATE", "inchikey": "WVRPFQGZHKZCEB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3", "smiles": "O=C(OC(C)C)C(C)C"}, {"compound_id": 3233921, "pref_name": "1-(2,6-DIHYDROXY-4-METHOXYPHENYL)-3-PHENYLPROPAN-1-ONE", "inchikey": "MDMCODCJMHTFIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3", "smiles": "COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1"}, {"compound_id": 3460536, "pref_name": "N-BENZYL-2-[(3-METHYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "ZNFGJIGRUSAUAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N5O2S/c1-13-19(27)23-18-15-9-5-6-10-16(15)22-20(25(18)24-13)28-12-17(26)21-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,21,26)", "smiles": "CC1=NN2C(=Nc3ccccc3C2=NC1=O)SCC(=O)NCc4ccccc4"}, {"compound_id": 3262344, "pref_name": "INDAN-1-CARBOXAMIDE", "inchikey": "DZGMFITYAJIDHR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11NO/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2,(H2,11,12)", "smiles": "O=C(N)C1C=2C=CC=CC2CC1"}, {"compound_id": 3223855, "pref_name": "1,2,3,6,7,8-HEXAHYDRO-1,1,3,3,6,6,8,8-OCTAMETHYL-AS-INDACEN-4-OL", "inchikey": "QZWNGYFKEJRJAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30O/c1-17(2)10-18(3,4)14-12(17)9-13(21)15-16(14)20(7,8)11-19(15,5)6/h9,21H,10-11H2,1-8H3", "smiles": "CC1(C)CC(C)(C)c2c3c(c(O)cc12)C(C)(C)CC3(C)C"}, {"compound_id": 2128604, "pref_name": "URIC ACID", "inchikey": "LEHOTFFKMJEONL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)", "smiles": "Oc1nc(O)c2nc(O)[nH]c2n1"}, {"compound_id": 3458471, "pref_name": "(2S)-2-{2-[11-({[(S)-CARBOXY(PHENYL)METHYL]CARBAMOYL}METHYL)-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL]ACETAMIDO}-2-PHENYLACETIC ACID", "inchikey": "QTERSSITGOVAHF-XMPYWSPBSA-N", "inchi": "InChI=1S/C31H32N2O8/c34-18(32-26(28(36)37)14-7-3-1-4-8-14)12-30(40)22-16-11-17-21-20(16)24(30)25(21)31(41,23(17)22)13-19(35)33-27(29(38)39)15-9-5-2-6-10-15/h1-10,16-17,20-27,40-41H,11-13H2,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/t16?,17?,20?,21?,22?,23?,24?,25?,26-,27-,30?,31?/m0/s1", "smiles": "OC(=O)[C@@H](NC(=O)CC1(O)C2C3CC4C5C3C1C5C(O)(CC(=O)N[C@H](C(=O)O)c6ccccc6)C24)c7ccccc7"}, {"compound_id": 3229939, "pref_name": "7-HYDROXY-4-(AMINOMETHYL)-COUMARIN (HAMC)", "inchikey": "HVMBPUABKRKNPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3/c11-5-6-3-10(13)14-9-4-7(12)1-2-8(6)9/h1-4,12H,5,11H2", "smiles": "c1cc2c(cc(=O)oc2cc1O)CN"}, {"compound_id": 3201213, "pref_name": "COPROPORPHYRIN IV", "inchikey": "POHWJGRQLRWYGL-XQXRLABJSA-N", "inchi": "InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)23(7-11-35(45)46)31(39-27)16-32-24(8-12-36(47)48)20(4)28(40-32)15-30-22(6-10-34(43)44)18(2)26(38-30)13-25(17)37-29/h13-16,39-40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13?,27-14-,28-15?,29-14?,30-15-,31-16-,32-16?", "smiles": "Cc1c(CCC(O)=O)c2[nH]c1cc3nc(cc4nc(cc5[nH]c(c2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(C)c3CCC(O)=O"}, {"compound_id": 3199768, "pref_name": "4-METHOXYANILINE", "inchikey": "BHAAPTBBJKJZER-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3", "smiles": "COc1ccc(N)cc1"}, {"compound_id": 3443489, "pref_name": "(R)-1-(4-ACETOXY-6-BROMO-3-METHOXY-2-METHYL-9H-CARBAZOL-1-YL)PROPAN-2-YL ACETATE", "inchikey": "CGPQOTRFSNPERF-SNVBAGLBSA-N", "inchi": "InChI=1S/C21H22BrNO5/c1-10(27-12(3)24)8-15-11(2)20(26-5)21(28-13(4)25)18-16-9-14(22)6-7-17(16)23-19(15)18/h6-7,9-10,23H,8H2,1-5H3/t10-/m1/s1", "smiles": "COc1c(C)c(C[C@@H](C)OC(=O)C)c2[nH]c3ccc(Br)cc3c2c1OC(=O)C"}, {"compound_id": 3255708, "pref_name": "THIOCYANIC ACID, BUTYL ESTER", "inchikey": "HXNXAEYAXNPLHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NS/c1-2-3-4-7-5-6/h2-4H2,1H3", "smiles": "CCCCSC#N"}, {"compound_id": 3454804, "pref_name": "1-(1,3,5,5-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)ETHANONE", "inchikey": "KQCCWEASFRAGID-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O/c1-10-9-14-13(7-6-8-16(14,4)5)11(2)15(10)12(3)17/h9H,6-8H2,1-5H3", "smiles": "CC(=O)c1c(C)cc2c(CCCC2(C)C)c1C"}, {"compound_id": 3236684, "pref_name": "[2-(METHACRYLOYLOXY)ETHYL]DIMETHYL[(2-OXOIMIDAZOLIDIN-1-YL)ETHYL]AMMONIUM CHLORIDE", "inchikey": "UKOIWMJTVOMIAG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H23N3O3.ClH/c1-10(2)12(17)19-9-8-16(4,5)11(3)15-7-6-14-13(15)18;/h11H,1,6-9H2,2-5H3;1H", "smiles": "[Cl-].O=C(OCC[N+](C)(C)C(N1C(=O)NCC1)C)C(=C)C"}, {"compound_id": 3440337, "pref_name": "(E)-METHYL 2-(2-((2-(1-ACETYL-5-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "OBWSBFOYARFDMI-HAVVHWLPSA-N", "inchi": "InChI=1S/C29H26Cl2N2O5/c1-18(34)33-27(19-12-13-24(30)25(31)14-19)15-26(32-33)22-10-6-7-11-28(22)38-16-20-8-4-5-9-21(20)23(17-36-2)29(35)37-3/h4-14,17,27H,15-16H2,1-3H3/b23-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccccc2C3=NN(C(C3)c4ccc(Cl)c(Cl)c4)C(=O)C"}, {"compound_id": 3216560, "pref_name": "1,6-HEXANEDIAMINIUM, N,N,N',N'-TETRABUTYL-N,N'-DIE", "inchikey": "COWZIEYZGQTDKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H58N2/c1-7-13-21-27(11-5,22-14-8-2)25-19-17-18-20-26-28(12-6,23-15-9-3)24-16-10-4/h7-26H2,1-6H3/q+2", "smiles": "[OH-].[OH-].CCCC[N+](CC)(CCCC)CCCCCC[N+](CC)(CCCC)CCCC;CCCC[N+](CC)(CCCC)CCCCCC[N+](CC)(CCCC)CCCC.CCO[S]([O-])(=O)=O.CCO[S]([O-])(=O)=O"}, {"compound_id": 3435713, "pref_name": "4-(4-FLUOROPHENYL)-1-[1-(2-HYDROXYPHENYL)-3-(4-METHOXYPHENYL)ALLYLIDENE]SEMICARBAZIDE", "inchikey": "DHKXDXGUFHKUPF-RGBKKPBFSA-N", "inchi": "InChI=1S/C23H20FN3O3/c1-30-19-13-6-16(7-14-19)8-15-21(20-4-2-3-5-22(20)28)26-27-23(29)25-18-11-9-17(24)10-12-18/h2-15,28H,1H3,(H2,25,27,29)/b15-8+,26-21+", "smiles": "COc1ccc(\\C=C\\C(=N/NC(=O)Nc2ccc(F)cc2)\\c3ccccc3O)cc1"}, {"compound_id": 3253246, "pref_name": "TETRADECAHYDRO-1,4,7,10,13-BENZOPENTAOXACYCLOPENTADECIN", "inchikey": "GQRWGIWRQMNZNT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h13-14H,1-12H2", "smiles": "O1CCOCCOC2CCCCC2OCCOCC1"}, {"compound_id": 3227348, "pref_name": "5,6-DIMETHOXYPYRIMIDIN-4-AMINE", "inchikey": "OBYHDGNNFIOYSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O2/c1-10-4-5(7)8-3-9-6(4)11-2/h3H,1-2H3,(H2,7,8,9)", "smiles": "COc1c(OC)c(N)ncn1"}, {"compound_id": 3200075, "pref_name": "APTOCAINE", "inchikey": "WJOQWLQQCYYQBE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20N2O/c1-11-7-3-4-8-13(11)15-14(17)12(2)16-9-5-6-10-16/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,15,17)", "smiles": "O=C(NC=1C=CC=CC1C)C(N2CCCC2)C"}, {"compound_id": 3227527, "pref_name": "DL-ALANINE, N-METHYL-, MONOPOTAS", "inchikey": "KMHJVMTZJOJIHA-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H9NO2.K/c1-3(5-2)4(6)7;/h3,5H,1-2H3,(H,6,7);/q;+1/p-1", "smiles": "CC(C(=O)[O-])NC.[K+]"}, {"compound_id": 2127507, "pref_name": "NELFINAVIR", "inchikey": "QAGYKUNXZHXKMR-HKWSIXNMSA-N", "inchi": "InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1", "smiles": "Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C"}, {"compound_id": 3219987, "pref_name": "TRIS(1H,1H-HEPTAFLUOROBUTYL)PHOSPHATE", "inchikey": "SEKXXYCKRMKLQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6F21O4P/c13-4(14,7(19,20)10(25,26)27)1-35-38(34,36-2-5(15,16)8(21,22)11(28,29)30)37-3-6(17,18)9(23,24)12(31,32)33/h1-3H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)CO[P](=O)(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3441095, "pref_name": "2-FLUORO-5-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "AACLSZVGHNKICN-JXMROGBWSA-N", "inchi": "InChI=1S/C10H11FN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-2,5,7,12H,3-4,6H2/b10-7+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccc(F)nc2"}, {"compound_id": 3449105, "pref_name": "2-FLUORO-N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]-BENZAMIDE", "inchikey": "JFEBLQDCQRSSHS-YSQWDHOWSA-N", "inchi": "InChI=1S/C29H26FNO8/c1-34-22-8-14(9-23(35-2)27(22)36-3)24-16-10-20-21(39-13-38-20)11-17(16)26(18-12-37-29(33)25(18)24)31-28(32)15-6-4-5-7-19(15)30/h4-11,18,24-26H,12-13H2,1-3H3,(H,31,32)/t18-,24+,25-,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4ccccc4F)c5cc6OCOc6cc25"}, {"compound_id": 3436168, "pref_name": "N-((2-(4-CHLOROPHENYL)-4-OXO-4H-CHROMEN-6-YL)METHYL)-N,N-DIETHYLETHANAMINIUM", "inchikey": "XICHRUZBOBKWOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClNO2/c1-4-24(5-2,6-3)15-16-7-12-21-19(13-16)20(25)14-22(26-21)17-8-10-18(23)11-9-17/h7-14H,4-6,15H2,1-3H3/q+1", "smiles": "CC[N+](CC)(CC)Cc1ccc2OC(=CC(=O)c2c1)c3ccc(Cl)cc3"}, {"compound_id": 3262427, "pref_name": "C15, 4 EO CARBOXYMETHYLATED ACID", "inchikey": "WVFXGBXQZZVMFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26-16-17-27-18-19-28-20-21-29-22-23(24)25/h2-22H2,1H3,(H,24,25)", "smiles": "O=C(O)COCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3431253, "pref_name": "2-(2-BIPHENYL-2-YL-ETHYL)-4,5-DIHYDRO-1H-IMIDAZOLE ", "inchikey": "JSBQQJYINLIMNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c1-2-6-14(7-3-1)16-9-5-4-8-15(16)10-11-17-18-12-13-19-17/h1-9H,10-13H2,(H,18,19)", "smiles": "C(Cc1ccccc1c2ccccc2)C3=NCCN3"}, {"compound_id": 3246442, "pref_name": "4-METHYL-2-PROPYL-1,3-DIOXANE", "inchikey": "AHJYOYDRGYJRDR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-3-4-8-9-6-5-7(2)10-8/h7-8H,3-6H2,1-2H3", "smiles": "O1CCC(OC1CCC)C"}, {"compound_id": 3460237, "pref_name": "2-BUTYL-1-[[(1H-TETRAZOLE-5-YL)BIPHENYL-4-YL]METHYL)]-NMETHYL-1H-BENZIMIDAZOL-5-AMINE", "inchikey": "MORCLWIKRZHXLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N7/c1-3-4-9-25-28-23-16-20(27-2)14-15-24(23)33(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26-29-31-32-30-26/h5-8,10-16,27H,3-4,9,17H2,1-2H3,(H,29,30,31,32)", "smiles": "CCCCc1nc2cc(NC)ccc2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3436756, "pref_name": "6-(4-BROMOPHENYL)-4-(1-METHYL-1H-PYRROL-2-YL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "KSELWLNUJPDTPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12BrN3O/c1-21-8-2-3-16(21)13-9-15(20-17(22)14(13)10-19)11-4-6-12(18)7-5-11/h2-9H,1H3,(H,20,22)", "smiles": "Cn1cccc1C2=C(C#N)C(=O)NC(=C2)c3ccc(Br)cc3"}, {"compound_id": 3434603, "pref_name": "1-BUTYL-2-(3-METHOXYBENZYLIDENE)-N'-NITROHYDRAZINECARBOXIMIDAMIDE", "inchikey": "ZDFPWNITZNLDNQ-XNTDXEJSSA-N", "inchi": "InChI=1S/C13H19N5O3/c1-3-4-8-17(13(14)16-18(19)20)15-10-11-6-5-7-12(9-11)21-2/h5-7,9-10H,3-4,8H2,1-2H3,(H2,14,16)/b15-10+", "smiles": "CCCCN(\\N=C\\c1cccc(OC)c1)\\C(=N\\[N+](=O)[O-])\\N"}, {"compound_id": 3444972, "pref_name": "6-(4-(4-(2-HYDROXYPHENYL)PIPERAZIN-1-YL)BUTYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "DJOKONMOZAMUCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O3S2/c24-16-6-2-1-5-15(16)22-11-9-21(10-12-22)7-3-4-8-23-19(25)17-18(20(23)26)28-14-13-27-17/h1-2,5-6,24H,3-4,7-14H2", "smiles": "Oc1ccccc1N2CCN(CCCCN3C(=O)C4=C(SCCS4)C3=O)CC2"}, {"compound_id": 3199128, "pref_name": "N-ETHYL-2-ISOPROPYLCYCLOHEPTANECARBOXAMIDE", "inchikey": "GFWOMJATTSHQFM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25NO/c1-4-14-13(15)12-9-7-5-6-8-11(12)10(2)3/h10-12H,4-9H2,1-3H3,(H,14,15)", "smiles": "O=C(NCC)C1CCCCCC1C(C)C"}, {"compound_id": 3232674, "pref_name": "4-HYDROXY-3,3',4',5'-TETRACHLOROBIPHENYL", "inchikey": "OEYNEEUFOIDLCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4O/c13-8-3-6(1-2-11(8)17)7-4-9(14)12(16)10(15)5-7/h1-5,17H", "smiles": "Oc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1"}, {"compound_id": 3201535, "pref_name": "NEOJERMINALANINE", "inchikey": "RCDFKDXMJYWZIU-FBAKCHPYSA-N", "inchi": "InChI=1S/C39H61NO13/c1-9-19(4)32(44)52-31-29(43)28-21(17-40-16-18(3)11-12-25(40)36(28,8)47)22-15-37-30(38(22,31)48)23(42)13-24-35(37,7)26(50-20(5)41)14-27(39(24,49)53-37)51-33(45)34(6,46)10-2/h18-19,21-31,42-43,46-49H,9-17H2,1-8H3/t18-,19?,21-,22-,23+,24-,25-,26-,27-,28+,29+,30+,31-,34?,35+,36?,37+,38-,39-/m0/s1", "smiles": "CCC(C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3C2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](C[C@@H]7OC(=O)C)OC(=O)C(C)(CC)O)O)C)O)O)O"}, {"compound_id": 2320485, "pref_name": "LOBEGLITAZONE SULFATE", "inchikey": "IFBYQAMJTBOBHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N4O5S.H2O4S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20;1-5(2,3)4/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30);(H2,1,2,3,4)", "smiles": "COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1.O=S(=O)(O)O"}, {"compound_id": 3197107, "pref_name": "4-((DIMETHYLAMINO)METHYL)PHENOL", "inchikey": "NFVPEIKDMMISQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-10(2)7-8-3-5-9(11)6-4-8/h3-6,11H,7H2,1-2H3", "smiles": "CN(C)Cc1ccc(O)cc1"}, {"compound_id": 3256974, "pref_name": "PROPYL .BETA.-2-FURYLACRYLATE", "inchikey": "RRFBKGHLBNBFGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-2-7-13-10(11)6-5-9-4-3-8-12-9/h3-6,8H,2,7H2,1H3/b6-5-", "smiles": "CCCOC(=O)/C=Cc1ccco1"}, {"compound_id": 3224625, "pref_name": "1',3'-DIHYDRO-1',3',3'-TRIMETHYL-8-NITROSPIRO[2H-1-BENZOPYRAN-2,2'-[2H]INDOLE]", "inchikey": "AZZVYIDATNYVSN-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N2O3/c1-18(2)14-8-4-5-9-15(14)20(3)19(18)12-11-13-7-6-10-16(21(22)23)17(13)24-19/h4-12H,1-3H3", "smiles": "O=[N+]([O-])C1=CC=CC=2C=CC3(OC21)N(C=4C=CC=CC4C3(C)C)C"}, {"compound_id": 3197439, "pref_name": "2-UNDECENENITRILE", "inchikey": "HETFMJQWNWIBPN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H19N/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10H,2-8H2,1H3", "smiles": "CCCCCCCCC=CC#N"}, {"compound_id": 2320779, "pref_name": "OSILODROSTAT PHOSPHATE", "inchikey": "FMCPYRDGUZBOJZ-BTQNPOSSSA-N", "inchi": "InChI=1S/C13H10FN3.H3O4P/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13;1-5(2,3)4/h1,3,5,7-8,13H,2,4H2;(H3,1,2,3,4)/t13-;/m1./s1", "smiles": "N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1.O=P(O)(O)O"}, {"compound_id": 3238354, "pref_name": "IRON MANGANESE TRIOXIDE", "inchikey": "VGXKKUHITYCBBY-UHFFFAOYSA-N", "inchi": "InChI=1S/Fe.Mn.3O/q+3;+2;3*-2", "smiles": "[O--].[O--].[O--].[Mn++].[Fe+3]"}, {"compound_id": 3218752, "pref_name": "DI-2-FURYLETHANEDIONE DIOXIME", "inchikey": "RBOZTFPIXJBLPK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H", "smiles": "ON=C(C=1OC=CC1)C(=NO)C=2OC=CC2"}, {"compound_id": 3200801, "pref_name": "METHYL 2-ACETYL-2-ALLYLPENT-4-ENE-1-OATE", "inchikey": "XUTUUQIIEPJMJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O3/c1-5-7-11(8-6-2,9(3)12)10(13)14-4/h5-6H,1-2,7-8H2,3-4H3", "smiles": "COC(=O)C(CC=C)(CC=C)C(=O)C"}, {"compound_id": 3206778, "pref_name": "1,2,4-BENZENETRICARBOXYLIC ACID, TRI-C7-9-BRANCHED AND LINEAR ALKYL ESTERS", "inchikey": "TTXANHKIIWHKOU-UHFFFAOYSA-N", "inchi": "InChI=1/C33H54O6/c1-10-25(11-2)22(7)19-37-31(34)28-16-17-29(32(35)38-20-23(8)26(12-3)13-4)30(18-28)33(36)39-21-24(9)27(14-5)15-6/h16-18,22-27H,10-15,19-21H2,1-9H3", "smiles": "O=C(OCC(C)C(CC)CC)C1=CC=C(C(=O)OCC(C)C(CC)CC)C(=C1)C(=O)OCC(C)C(CC)CC"}, {"compound_id": 3215671, "pref_name": "DISODIUM 4-AMINO-3-[[4-[[[4-[(2-AMINO-4-HYDROXYPHENYL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "BPCUDXGMRQEISH-UHFFFAOYSA-L", "inchi": "InChI=1/C35H27N9O9S2.2Na/c36-26-18-25(45)14-15-27(26)42-39-24-12-10-21(11-13-24)38-35(47)19-6-8-23(9-7-19)41-43-32-28(54(48,49)50)16-20-17-29(55(51,52)53)33(34(46)30(20)31(32)37)44-40-22-4-2-1-3-5-22;;/h1-18,45-46H,36-37H2,(H,38,47)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(O)C=C2N)C=C1)C3=CC=C(N=NC=4C(N)=C5C(C=C(C(N=NC=6C=CC=CC6)=C5O)S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])C=C3"}, {"compound_id": 3203899, "pref_name": "DIPOTASSIUM DODECENYLSUCCINATE", "inchikey": "SSTYWPTVKANJHN-UHFFFAOYSA-L", "inchi": "InChI=1/C16H28O4.2K/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;;/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2", "smiles": "[K+].[K+].[O-]C(=O)CC(C=CCCCCCCCCCC)C([O-])=O"}, {"compound_id": 3442171, "pref_name": 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"InChI=1S/C28H21FN4O5S/c1-16-24(26(34)31-20-9-7-19(29)8-10-20)25(18-5-11-21(12-6-18)33(36)37)32-27(35)23(39-28(32)30-16)15-17-3-13-22(38-2)14-4-17/h3-15,25H,1-2H3,(H,31,34)/b23-15+", "smiles": "COc1ccc(\\C=C/2\\SC3=NC(=C(C(N3C2=O)c4ccc(cc4)[N+](=O)[O-])C(=O)Nc5ccc(F)cc5)C)cc1"}, {"compound_id": 2323696, "pref_name": "FABOMOTIZOLE", "inchikey": "WWNUCVSRRUDYPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)", "smiles": "CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1"}, {"compound_id": 3438481, "pref_name": "(S)-2-(5-(3-(4-(6,7-DIHYDRO-5H-PYRANO[2,3-D]THIAZOL-2-YL)-2-PROPYLPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID", "inchikey": "DDAMWXQFEJPURM-FQEVSTJZSA-N", "inchi": "InChI=1S/C29H33NO5S/c1-2-5-21-16-22(29-30-28-26(36-29)6-3-13-35-28)9-12-25(21)34-15-4-14-33-23-10-11-24-19(17-23)7-8-20(24)18-27(31)32/h9-12,16-17,20H,2-8,13-15,18H2,1H3,(H,31,32)/t20-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc5OCCCc5s4"}, {"compound_id": 3437544, "pref_name": "5-((2,4-DIMETHOXYPHENYLAMINO)(HEPTAN-2-YL(4-NEOPENTYLBENZYL)AMINO)METHYL)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "FIONLWWAACCOFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H50N2O6/c1-10-11-12-13-23(2)36(22-25-16-14-24(15-17-25)21-33(3,4)5)30(29-31(37)41-34(6,7)42-32(29)38)35-27-19-18-26(39-8)20-28(27)40-9/h14-20,23,29-30,35H,10-13,21-22H2,1-9H3", "smiles": "CCCCCC(C)N(Cc1ccc(CC(C)(C)C)cc1)C(Nc2ccc(OC)cc2OC)C3C(=O)OC(C)(C)OC3=O"}, {"compound_id": 3236802, "pref_name": "4-CHLORO-3',4'-DIMETHYLBUTYROPHENONE", "inchikey": "UMVFZGUNLWQTHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO/c1-9-5-6-11(8-10(9)2)12(14)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3", "smiles": "Cc1c(C)cc(cc1)C(=O)CCCCl"}, {"compound_id": 3211127, "pref_name": "2,9-DIPHENYLANTHRA(2,1,9-DEF:6,5,10-D'E'F')DIISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE", "inchikey": "OGEZSLXPCKHGKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H18N2O4/c39-33-25-15-11-21-23-13-17-27-32-28(36(42)38(35(27)41)20-9-5-2-6-10-20)18-14-24(30(23)32)22-12-16-26(31(25)29(21)22)34(40)37(33)19-7-3-1-4-8-19/h1-18H", "smiles": "O=c1n(c2ccccc2)c(=O)c2c3c1ccc1c4c5c(ccc6c(=O)n(c7ccccc7)c(=O)c(cc4)c56)c(cc2)c31"}, {"compound_id": 3446423, "pref_name": "4,4',4''-(1,8-NAPHTHYRIDINE-2,4,7-TRIYL)TRIMORPHOLINE", "inchikey": "PEUNUYWERDDEMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N5O3/c1-2-18(24-5-11-27-12-6-24)21-20-16(1)17(23-3-9-26-10-4-23)15-19(22-20)25-7-13-28-14-8-25/h1-2,15H,3-14H2", "smiles": "C1CN(CCO1)c2ccc3c(cc(nc3n2)N4CCOCC4)N5CCOCC5"}, {"compound_id": 3197269, "pref_name": "FD&C RED NO. 3 ALUMINUM LAKE", "inchikey": "WZALMIZEUNEOGF-UHFFFAOYSA-N", "inchi": "InChI=1S/3C20H8I4O5.2Al/c3*21-9-5-11-13(15(23)17(9)25)20(8-4-2-1-3-7(8)19(27)29-20)14-12(28-11)6-10(22)18(26)16(14)24;;/h3*1-6,25-26H;;/q;;;2*+3/p-6", "smiles": "[Al+3].[Al+3].[O-]c1c(I)cc2Oc3cc(I)c([O-])c(I)c3C4(OC(=O)c5ccccc45)c2c1I.[O-]c6c(I)cc7Oc8cc(I)c([O-])c(I)c8C9(OC(=O)c%10ccccc9%10)c7c6I.[O-]c%11c(I)cc%12Oc%13cc(I)c([O-])c(I)c%13C%14(OC(=O)c%15ccccc%14%15)c%12c%11I"}, {"compound_id": 3439466, "pref_name": "4-(1,3-DIPHENYL-1H-PYRAZOL-4-YL)-1-(4-FLUOROPHENYL)-7,7-DIMETHYL-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "CPWDDOUYFJZJQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H28FN3O2/c1-32(2)18-27-30(28(37)19-32)25(17-29(38)36(27)24-15-13-22(33)14-16-24)26-20-35(23-11-7-4-8-12-23)34-31(26)21-9-5-3-6-10-21/h3-16,20,25H,17-19H2,1-2H3", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C(=O)CC2c3cn(nc3c4ccccc4)c5ccccc5)c6ccc(F)cc6"}, {"compound_id": 3428147, "pref_name": "N-(1-(1H-IMIDAZOL-4-YL)-2,3-DIHYDRO-1H-INDEN-4-YL)ETHANESULFONAMIDE ", "inchikey": "PIXGULLHGNRWSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O2S/c1-2-20(18,19)17-13-5-3-4-10-11(13)6-7-12(10)14-8-15-9-16-14/h3-5,8-9,12,17H,2,6-7H2,1H3,(H,15,16)", "smiles": "CCS(=O)(=O)Nc1cccc2C(CCc12)c3c[nH]cn3"}, {"compound_id": 3454779, "pref_name": "8-(2,6-DIETHYL-4-METHYLPHENYL)-2-ETHYLDIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "ZJUPWBFRLDXKRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O3/c1-5-14-10-13(4)11-15(6-2)17(14)18-19(23)21-8-9-25-16(7-3)12-22(21)20(18)24/h10-11,16,18H,5-9,12H2,1-4H3", "smiles": "CCC1CN2N(CCO1)C(=O)C(C2=O)c3c(CC)cc(C)cc3CC"}, {"compound_id": 3234081, "pref_name": "METHYL 4-[1-(ACETOXY)-3-OXO-1H,3H-NAPHTHO[1,8-CD]PYRAN-1-YL]-1-HYDROXY-2-NAPHTHOATE", "inchikey": "FLIPGGYCYPKIFD-UHFFFAOYSA-N", "inchi": "InChI=1/C26H18O7/c1-14(27)32-26(20-12-6-8-15-7-5-11-18(22(15)20)25(30)33-26)21-13-19(24(29)31-2)23(28)17-10-4-3-9-16(17)21/h3-13,28H,1-2H3", "smiles": "O=C(OC)C=1C=C(C=2C=CC=CC2C1O)C3(OC(=O)C=4C=CC=C5C=CC=C3C54)OC(=O)C"}, {"compound_id": 3252711, "pref_name": "PERFLUORO-3-(1H-PERFLUOROETHOXY)PROPANE", "inchikey": "CUTPKDUMZWIJKT-UHFFFAOYSA-N", "inchi": 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PIGMENT YELLOW 16", "inchikey": "JFMYRCRXYIIGBB-CHQNLTHESA-N", "inchi": "InChI=1S/C34H28Cl4N6O4/c1-17-13-21(5-9-27(17)39-33(47)31(19(3)45)43-41-29-11-7-23(35)15-25(29)37)22-6-10-28(18(2)14-22)40-34(48)32(20(4)46)44-42-30-12-8-24(36)16-26(30)38/h5-16,31-32H,1-4H3,(H,39,47)(H,40,48)", "smiles": "CC(=O)C(N=Nc1ccc(Cl)cc1Cl)C(=O)Nc2ccc(cc2C)c3ccc(NC(=O)C(N=Nc4ccc(Cl)cc4Cl)C(C)=O)c(C)c3"}, {"compound_id": 3455038, "pref_name": "(1S,2S,4S,5S,6S,7R,8R,9R,12R)-4,6,12-TRIS(ACETYLOXY)-8-BENZOYL-7-(BENZOYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-YL BENZOATE", "inchikey": "VCZXCDHJIDHGHE-QDCKGKIESA-N", "inchi": "InChI=1S/C41H42O13/c1-23(42)49-29-22-39(6,48)41-35(50-24(2)43)31(38(4,5)54-41)30(32(45)26-16-10-7-11-17-26)34(52-37(47)28-20-14-9-15-21-28)40(41,53-25(3)44)33(29)51-36(46)27-18-12-8-13-19-27/h7-21,29-31,33-35,48H,22H2,1-6H3/t29-,30-,31+,33-,34+,35+,39-,40+,41-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)C)[C@H]([C@@H](OC(=O)c4ccccc4)[C@]3(OC(=O)C)[C@H]1OC(=O)c5ccccc5)C(=O)c6ccccc6"}, {"compound_id": 3226860, "pref_name": "3-PROPYLHEPT-2-ENAL", "inchikey": "OCXBCRILLZNZPA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-3-5-7-10(6-4-2)8-9-11/h8-9H,3-7H2,1-2H3", "smiles": "O=CC=C(CCC)CCCC"}, {"compound_id": 3246502, "pref_name": "QUINOLINE-4-CARBOXYLIC ACID", "inchikey": "VQMSRUREDGBWKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)", "smiles": "OC(=O)c1c2ccccc2ncc1"}, {"compound_id": 3224606, "pref_name": "DIOXOBUTANOIC ACID", "inchikey": "WYIVDYGTKGEJLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O4/c1-2(5)3(6)4(7)8/h1H3,(H,7,8)", "smiles": "CC(=O)C(=O)C(O)=O"}, {"compound_id": 3209265, "pref_name": "1,2,3,6,7-PENTACHLORODIBENZO-P-DIOXIN", "inchikey": "RLGWDUHOIIWPGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-1-2-6-11(9(4)16)19-7-3-5(14)8(15)10(17)12(7)18-6/h1-3H", "smiles": 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"InChI=1S/C28H49N3O.ClH/c1(3-5-15-27-32-28-16-8-6-9-17-28)2-4-10-20-30-23-25-31(26-24-30)22-14-13-21-29-18-11-7-12-19-29;/h6,8-9,16-17H,1-5,7,10-15,18-27H2;1H", "smiles": "Cl.C(CCCCOc1ccccc1)CCCCN2CCN(CCCCN3CCCCC3)CC2"}, {"compound_id": 3199824, "pref_name": "TYROTHRICIN", "inchikey": "NLJVXZFCYKWXLH-DXTIXLATSA-N", "inchi": "InChI=1S/C65H85N11O13/c1-38(2)32-49-60(84)74-52(36-42-20-12-7-13-21-42)65(89)76-31-15-23-53(76)63(87)73-51(34-41-18-10-6-11-19-41)61(85)70-47(33-40-16-8-5-9-17-40)57(81)48(37-54(67)78)71-59(83)46(28-29-55(79)80)68-50(35-43-24-26-44(77)27-25-43)62(86)75-56(39(3)4)64(88)69-45(22-14-30-66)58(82)72-49/h5-13,16-21,24-27,38-39,45-53,56,68,77H,14-15,22-23,28-37,66H2,1-4H3,(H2,67,78)(H,69,88)(H,70,85)(H,71,83)(H,72,82)(H,73,87)(H,74,84)(H,75,86)(H,79,80)/t45-,46-,47+,48-,49-,50-,51-,52+,53-,56-/m0/s1", "smiles": "CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O)C(C)C"}, {"compound_id": 3258499, "pref_name": "1-BROMO-3-(DIMETHOXYMETHYL)BENZENE", "inchikey": "LEWBSVBRCPCEKV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11BrO2/c1-11-9(12-2)7-4-3-5-8(10)6-7/h3-6,9H,1-2H3", "smiles": "BrC1=CC=CC(=C1)C(OC)OC"}, {"compound_id": 3434277, "pref_name": "N-(CYANO)METHYL(2-CHLORO-1,3-THIAZOLE-4-(METHYL)-5-YL)METHYL SULFOXIMINE", "inchikey": "ILJHIIZTMCDWIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN3OS2/c1-5-6(13-7(8)11-5)3-14(2,12)10-4-9/h3H2,1-2H3", "smiles": "Cc1nc(Cl)sc1CS(=O)(=NC#N)C"}, {"compound_id": 3239159, "pref_name": "KETAZOCINE", "inchikey": "HQBZLVPZOGIAIQ-ULHBIWDBSA-N", "inchi": "InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11?,16-,18+/m0/s1", "smiles": "CC1[C@@H]2N(CC[C@@]1(C)c3cc(O)ccc3C2=O)CC4CC4"}, {"compound_id": 3232031, "pref_name": "2,3',4,4',5-PENTACHLOROBIPHENYL (PCB 118)", "inchikey": "IUTPYMGCWINGEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H", "smiles": "Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3232196, "pref_name": "NIPHIMYCIN", "inchikey": "VAYOSPAPALLOIO-GCLDGCTISA-N", "inchi": "InChI=1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15+,20-16+,24-21+", "smiles": "CC1CCC(C(C(CC(C(/C=C/C(C(C(=O)OC(C(/C=C/C=C/C(C(C(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)OC(=O)CC(=O)O)O)O)C)O)C)C(C)CC(C)CCC/C=C/CCCNC(=N)NC)C)O)C)O)O)C)O"}, {"compound_id": 3428980, "pref_name": "5-CHLORO-2-(2-PYRIDYL)BENZIMIDAZOLE ", "inchikey": "AIASBFLKLNIZOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClN3/c13-8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,(H,15,16)", "smiles": "Clc1ccc2[nH]c(nc2c1)c3ccccn3"}, {"compound_id": 2125953, "pref_name": "BENZOYL PEROXIDE", "inchikey": "OMPJBNCRMGITSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H", "smiles": "O=C(OOC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3256586, "pref_name": "DIETHYL METHYL(3-OXOCYCLOHEXYL)MALONATE", "inchikey": "KPEKBXBXLPRFIW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O5/c1-4-18-12(16)14(3,13(17)19-5-2)10-7-6-8-11(15)9-10/h10H,4-9H2,1-3H3", "smiles": "O=C(OCC)C(C(=O)OCC)(C)C1CC(=O)CCC1"}, {"compound_id": 3453188, "pref_name": "BROMOPENTYL-3BETA-HYDROXY-URS-12-EN-28-OATE", "inchikey": "GQIGISHUYSWIGR-ZUCJICFVSA-N", "inchi": "InChI=1S/C35H57BrO3/c1-23-13-18-35(30(38)39-22-10-8-9-21-36)20-19-33(6)25(29(35)24(23)2)11-12-27-32(5)16-15-28(37)31(3,4)26(32)14-17-34(27,33)7/h11,23-24,26-29,37H,8-10,12-22H2,1-7H3/t23-,24+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCCCCCBr"}, {"compound_id": 3195043, "pref_name": "TERT-BUTYL 1,1,3,3-TETRAMETHYLBUTYL PEROXIDE", "inchikey": "POHYRDMTJGJYHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O2/c1-10(2,3)9-12(7,8)14-13-11(4,5)6/h9H2,1-8H3", "smiles": "CC(C)(C)CC(C)(C)OOC(C)(C)C"}, {"compound_id": 3433715, "pref_name": "13-AZA-1,15-CYCLOPENTADECANOLIDE FLUOROBORATE", "inchikey": "ZVDDBGVDLFKJNH-UHFFFAOYSA-O", "inchi": "InChI=1S/C14H27NO2.BF4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15-12-13-17-14;2-1(3,4)5/h15H,1-13H2;/q;-1/p+1", "smiles": "F[B-](F)(F)F.O=C1CCCCCCCCCCC[NH2+]CCO1"}, {"compound_id": 3226281, "pref_name": "DIETHYL THIODICARBONATE", "inchikey": "ALGQDBJUFSYDLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2S3/c1-3-7-5(9)11-6(10)8-4-2/h3-4H2,1-2H3", "smiles": "CCOC(=S)SC(=S)OCC"}, {"compound_id": 3430003, "pref_name": "1-(4-CYANOTHIAZOL-2-YL)-3-(2,6-DIFLUOROPHENETHYL)THIOUREA ", "inchikey": "GDGAUOBZPMXAIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F2N4S2/c14-10-2-1-3-11(15)9(10)4-5-17-12(20)19-13-18-8(6-16)7-21-13/h1-3,7H,4-5H2,(H2,17,18,19,20)", "smiles": "Fc1cccc(F)c1CCNC(=S)Nc2nc(cs2)C#N"}, {"compound_id": 3200698, "pref_name": "N,N-DIMETHYLACETOACETAMIDE", "inchikey": "YPEWWOUWRRQBAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c1-5(8)4-6(9)7(2)3/h4H2,1-3H3", "smiles": "CN(C)C(=O)CC(C)=O"}, {"compound_id": 3427690, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1-(2-CHLOROPHENYL)-3-PENTYL-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "KZTAUKJEFUHABC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26ClN7O/c1-2-3-4-13-25-31-35(24-12-8-7-11-23(24)28)27(36)34(25)18-19-14-16-20(17-15-19)21-9-5-6-10-22(21)26-29-32-33-30-26/h5-12,14-17H,2-4,13,18H2,1H3,(H,29,30,32,33)", "smiles": "CCCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5Cl"}, {"compound_id": 3219799, "pref_name": "1,3-PROPANEDIAMINE, N,N'-DIPHENYL-", "inchikey": "JQMRSZJEVQNIPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2", "smiles": "C(CNc1ccccc1)CNc1ccccc1"}, {"compound_id": 3251019, "pref_name": "CINAMETIC ACID", "inchikey": "YNUMZJCKFQVSRH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O5/c1-16-11-8-9(3-5-12(14)15)2-4-10(11)17-7-6-13/h2-5,8,13H,6-7H2,1H3,(H,14,15)", "smiles": "O=C(O)C=CC1=CC=C(OCCO)C(OC)=C1"}, {"compound_id": 3228507, "pref_name": "PROPYZAMIDE", "inchikey": "PHNUZKMIPFFYSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)", "smiles": 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"InChI=1S/C24H17N7O4S/c1-13-21(24(32)31(30-13)17-7-4-8-18(12-17)36(33,34)35)26-28-23-19-10-16-9-14-5-2-3-6-15(14)11-20(16)25-22(19)27-29-23/h2-12,21H,1H3,(H,25,27,29)(H,33,34,35)/b28-26+", "smiles": "CC1=NN(C(=O)C1N=Nc2n[nH]c3nc4cc5ccccc5cc4cc23)c6cccc(c6)S(=O)(=O)O"}, {"compound_id": 3427952, "pref_name": "[1-(4-CHLORO-BENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-ACETIC ACID 2-MORPHOLIN-4-YL-ETHYL ESTER ", "inchikey": "GHUSVRWGRFRAKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27ClN2O5/c1-17-21(16-24(29)33-14-11-27-9-12-32-13-10-27)22-15-20(31-2)7-8-23(22)28(17)25(30)18-3-5-19(26)6-4-18/h3-8,15H,9-14,16H2,1-2H3", "smiles": "COc1ccc2c(c1)c(CC(=O)OCCN3CCOCC3)c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3449049, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(ETHYLTHIO)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "FTRMZALBLAUNBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N6O5S2/c1-4-28-13-14(22-8-6-5-7-10(22)17-13)29(24,25)21-16(23)20-15-18-11(26-2)9-12(19-15)27-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)", "smiles": "CCSc1nc2ccccn2c1S(=O)(=O)NC(=O)Nc3nc(OC)cc(OC)n3"}, {"compound_id": 3201693, "pref_name": "SCHEMBL14141926", "inchikey": "AZRUDPJZBRJPHU-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H16ClNO3S/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13/h2-5,15H,6-9H2,1H3/t15-/m0/s1", "smiles": "COC(=O)[C@H](c1ccccc1Cl)N1CCC2=C(CC(=O)S2)C1"}, {"compound_id": 3224765, "pref_name": "A-PENTYLFURAN-2-METHANOL", "inchikey": "DWNAWEKBEBTKDE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-9,11H,2-4,6H2,1H3", "smiles": "OC(C=1OC=CC1)CCCCC"}, {"compound_id": 3209488, "pref_name": "METHYL \u00df-L-ARABINOPYRANOSIDE", "inchikey": "ZBDGHWFPLXXWRD-AZGQCCRYSA-N", "inchi": "InChI=1/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3", "smiles": "CO[C@H]1OC[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3447096, "pref_name": "APTENIOL A", "inchikey": "UKCHMOVWJBXLBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O5/c19-17(20)11-5-13-1-7-15(8-2-13)23-16-9-3-14(4-10-16)6-12-18(21)22/h1-4,7-10H,5-6,11-12H2,(H,19,20)(H,21,22)", "smiles": "OC(=O)CCc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1"}, {"compound_id": 3442383, "pref_name": "(DIMETHOXYPHOSPHORYL)(PHENYL)METHYL 2-(2-CHLORO-5-METHYLPHENOXY)ACETATE", "inchikey": "XJQMQNIADWMNND-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClO6P/c1-13-9-10-15(19)16(11-13)24-12-17(20)25-18(26(21,22-2)23-3)14-7-5-4-6-8-14/h4-11,18H,12H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cc(C)ccc1Cl)c2ccccc2"}, {"compound_id": 3238924, "pref_name": "2,2'-METHYLENEBIS(5-METHYLTHIOPHENE)", "inchikey": "HJTSBOCFVPUMSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12S2/c1-8-3-5-10(12-8)7-11-6-4-9(2)13-11/h3-6H,7H2,1-2H3", "smiles": "Cc1ccc(Cc2ccc(C)s2)s1"}, {"compound_id": 3257539, "pref_name": "DELPHININE", "inchikey": "REVYTWNGZDPRKE-UWZYQZSNSA-N", "inchi": "InChI=1/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3", "smiles": "O=C(OC1C2C3CC1(O)C(OC)CC2(OC(=O)C)C4C(OC)C5C6(COC)CN(C)C4C35C(OC)CC6)C=7C=CC=CC7"}, {"compound_id": 3222633, "pref_name": "2-(METHYLSULFONYL)ETHANOL", "inchikey": "KFTYFTKODBWKOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O3S/c1-7(5,6)3-2-4/h4H,2-3H2,1H3", "smiles": "CS(=O)(=O)CCO"}, {"compound_id": 3215419, "pref_name": "2-(3-BENZOYLPHENYL)PROPIONOYL 2-[2-[4-[(4-CHLOROPHENYL)BENZYL]PIPERAZIN-1-YL]ETHOXY]ETHYL MALEATE", "inchikey": "WZFPDWAUKZWUOG-HNENSFHCSA-N", "inchi": "InChI=1/C41H41ClN2O7/c1-30(33-11-7-12-34(28-33)40(47)32-8-3-2-4-9-32)41(48)51-39(46)19-18-38(45)50-27-26-49-25-24-43-20-22-44(23-21-43)29-35-10-5-6-13-37(35)31-14-16-36(42)17-15-31/h2-19,28,30H,20-27,29H2,1H3", "smiles": "O=C(OC(=O)C(C=1C=CC=C(C1)C(=O)C=2C=CC=CC2)C)C=CC(=O)OCCOCCN3CCN(CC=4C=CC=CC4C5=CC=C(Cl)C=C5)CC3"}, {"compound_id": 3258416, "pref_name": "N-(CHLOROMETHYLIDENE)-N-METHYLMETHANAMINIUM CHLORIDE", "inchikey": "QQVDYSUDFZZPSU-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H7ClN/c1-5(2)3-4/h3H,1-2H3/q+1", "smiles": "[Cl-].C[N+](=CCl)C"}, {"compound_id": 3438670, "pref_name": "4-AMINO-3-(4,4,6-TRIMETHYL-2-THIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)BENZONITRILE", "inchikey": "XPZNONLMPBBZLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4S/c1-9-7-14(2,3)17-13(19)18(9)12-6-10(8-15)4-5-11(12)16/h4-7H,16H2,1-3H3,(H,17,19)", "smiles": "CC1=CC(C)(C)NC(=S)N1c2cc(ccc2N)C#N"}, {"compound_id": 2321398, "pref_name": "CHLORCYCLIZINE", "inchikey": "WFNAKBGANONZEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3", "smiles": "CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1"}, {"compound_id": 3232490, "pref_name": "3-BROMO-1H-DIBENZO(DE,H)QUINOLINE-2,7-DIONE", "inchikey": "FULFOKOOHYNUNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8BrNO2/c17-13-10-6-3-7-11-12(10)14(18-16(13)20)8-4-1-2-5-9(8)15(11)19/h1-7H,(H,18,20)", "smiles": "Brc1c2cccc3c(=O)c4ccccc4c([nH]c1=O)c23"}, {"compound_id": 3218808, "pref_name": "[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL] HYDROGEN SUCCINATE", "inchikey": "ZEWLHMQYEZXSBH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O6/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12/h1,3-6H2,2H3,(H,11,12)", "smiles": "O=C(OCCOC(=O)CCC(=O)O)C(=C)C"}, {"compound_id": 3215203, "pref_name": "BENZENEACETIC ACID, 2,4-DIHYDROXY-, METHYL ESTER", "inchikey": "FSSXHUOFRDFPMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-13-9(12)4-6-2-3-7(10)5-8(6)11/h2-3,5,10-11H,4H2,1H3", "smiles": "COC(=O)Cc1c(O)cc(O)cc1"}, {"compound_id": 3234592, "pref_name": "TRIETHYL NITRILOTRICARBOXYLATE", "inchikey": "WMXDFLUIDJYHMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO6/c1-4-14-7(11)10(8(12)15-5-2)9(13)16-6-3/h4-6H2,1-3H3", "smiles": "CCOC(=O)N(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3255429, "pref_name": "OCTYL 4,4-DIBUTYL-7-OXO-8-OXA-3,5-DITHIA-4-STANNAHEXADECANOATE", "inchikey": "DXOBKWDLTMLJLX-UHFFFAOYSA-L", "inchi": "InChI=1/2C10H20O2S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-12-10(11)9-13;2*1-3-4-2;/h2*13H,2-9H2,1H3;2*1,3-4H2,2H3;/q;;;;+2/p-2/rC28H56O4S2Sn/c1-5-9-13-15-17-19-21-31-27(29)25-33-35(23-11-7-3,24-12-8-4)34-26-28(30)32-22-20-18-16-14-10-6-2/h5-26H2,1-4H3", "smiles": "O=C(OCCCCCCCC)CS[Sn](SCC(=O)OCCCCCCCC)(CCCC)CCCC"}, {"compound_id": 3199888, "pref_name": "3-[(2,6-DIDEOXY-3\u00df-O-METHYL-LYXO-HEXOPYRANOSYL)OXY]-12A,20-EPOXY-2\u00df-HYDROXY-14\u00df,17A-PREGN-5-ENE-11,15-DIONE", "inchikey": "QEFALKLEMZRSQY-GSKCQXMJSA-N", "inchi": "InChI=1/C28H40O8/c1-12-16-9-17(29)22-15-7-6-14-8-19(36-21-10-20(33-5)24(31)13(2)34-21)18(30)11-27(14,3)23(15)25(32)26(35-12)28(16,22)4/h6,12-13,15-16,18-24,26,30-31H,7-11H2,1-5H3", "smiles": "O=C1CC2C(OC3C(=O)C4C(CC=C5CC(OC6OC(C)C(O)C(OC)C6)C(O)CC54C)C1C32C)C"}, {"compound_id": 3431660, "pref_name": "2-(4-CHLOROISOINDOLIN-2-YLAMINO)-4,5-DIHYDRO-1H-IMIDAZOL-3-IUM ", "inchikey": "OYLPBTPLAUXYTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClN4/c12-10-3-1-2-8-6-16(7-9(8)10)15-11-13-4-5-14-11/h1-3H,4-7H2,(H2,13,14,15)", "smiles": "Clc1cccc2CN(Cc12)NC3=NCCN3"}, {"compound_id": 3457643, "pref_name": "2-(4-(2-(5-(3-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YLTHIO)ETHOXY)BENZYLIDENE)MALONONITRILE", "inchikey": "IVITYJDOIYZMRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O3S/c1-26-19-4-2-3-17(12-19)20-24-25-21(28-20)29-10-9-27-18-7-5-15(6-8-18)11-16(13-22)14-23/h2-8,11-12H,9-10H2,1H3", "smiles": "COc1cccc(c1)c2oc(SCCOc3ccc(C=C(C#N)C#N)cc3)nn2"}, {"compound_id": 3259858, "pref_name": "TEICHOMYCIN A2 FACTOR 4", "inchikey": "KSPOYQQCANXEDC-CKUVJKMYSA-N", "inchi": "InChI=1S/C89H99Cl2N9O33/c1-4-34(2)9-7-5-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t34?,49-,58-,59-,60-,63+,64-,65+,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1", "smiles": "CCC(C)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2c3cc4cc2Oc5ccc(cc5Cl)[C@H]([C@H]6C(=O)N[C@H](c7cc(cc(c7-c8cc(ccc8O)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9c1cc(cc(c1)Oc1cc(ccc1O)[C@@H](C(=O)N[C@H](Cc1ccc(c(c1)Cl)O3)C(=O)N9)N)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)CO)O)O"}, {"compound_id": 3249787, "pref_name": "1-PROPENE, TETRAMER", "inchikey": "RCRMTWBZRLYXQC-FNCTZUPOSA-N", "inchi": "InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4,6-7,9-10,12H,1,5,8,11H2,2H3/b6-4+,9-7+,12-10+", "smiles": "C/C=C/C/C=C/C/C=C/CC=C"}, {"compound_id": 3437427, "pref_name": "3-PROPYL-6-(3-(2,4-DICHLOROPHENYL)-1H-PYRAZOL-4-YL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "PXLYUHHRLBJFKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2N6S/c1-2-3-12-19-21-15-23(12)22-14(24-15)10-7-18-20-13(10)9-5-4-8(16)6-11(9)17/h4-7H,2-3H2,1H3,(H,18,20)", "smiles": "CCCc1nnc2sc(nn12)c3c[nH]nc3c4ccc(Cl)cc4Cl"}, {"compound_id": 3223029, "pref_name": "2-BUTANONE, 4-(4-METHOXYPHENYL)-3-METHYL-", "inchikey": "NWOQMCFVOCINBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-9(10(2)13)8-11-4-6-12(14-3)7-5-11/h4-7,9H,8H2,1-3H3", "smiles": "COc1ccc(CC(C)C(C)=O)cc1"}, {"compound_id": 3228328, "pref_name": "1,2-BIS(2-CHLOROETHOXY)ETHANE", "inchikey": "AGYUOJIYYGGHKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl2O2/c7-1-3-9-5-6-10-4-2-8/h1-6H2", "smiles": "ClCCOCCOCCCl"}, {"compound_id": 3434094, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-6-ETHOXY-1-ETHYL-4-METHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "YFTUQUCGVBYSGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN4O3/c1-4-20-14(24-5-2)8-11(3)15(21(22)23)16(20)19-10-12-6-7-13(17)18-9-12/h6-7,9,11,14,19H,4-5,8,10H2,1-3H3", "smiles": "CCOC1CC(C)C(=C(NCc2ccc(Cl)nc2)N1CC)[N+](=O)[O-]"}, {"compound_id": 3433218, "pref_name": "O,O-DIMETHYL ALPHA-(3-TRIFLUOROMETHYLPHENOXYACETOXY)-3-NITROBENZYLPHOSPHONATE", "inchikey": "LPUVCOWJGBCTCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17F3NO8P/c1-27-31(26,28-2)17(12-5-3-7-14(9-12)22(24)25)30-16(23)11-29-15-8-4-6-13(10-15)18(19,20)21/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(c1)C(F)(F)F)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3204905, "pref_name": "CYPERQUAT CHLORIDE", "inchikey": "LMGBDZJLZIPJPZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H12N.ClH/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11;/h2-10H,1H3;1H/q+1;/p-1", "smiles": "[Cl-].C[N+]1=CC=C(C=C1)C1=CC=CC=C1"}, {"compound_id": 3260944, "pref_name": "3-HYDROXYANTHRACENE-2-CARBOXYLIC ACID", "inchikey": "PHQKCVOZVPSTAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c16-14-8-12-6-10-4-2-1-3-9(10)5-11(12)7-13(14)15(17)18/h1-8,16H,(H,17,18)", "smiles": "OC(=O)c1c(O)cc2cc3ccccc3cc2c1"}, {"compound_id": 3261396, "pref_name": "ISO C13 ALKYL PHOSPHATE ESTERS, 3 EO", "inchikey": "MXFXAPFMKAIKHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41O7P/c1-19(2)11-9-7-5-3-4-6-8-10-12-23-13-14-24-15-16-25-17-18-26-27(20,21)22/h19H,3-18H2,1-2H3,(H2,20,21,22)", "smiles": "OP(OCCOCCOCCOCCCCCCCCCCC(C)C)(O)=O"}, {"compound_id": 3247264, "pref_name": "METHANONE, (3,4-DIHYDROXYPHENYL)(2,4,6-TRIHYDROXYPHENYL)-", "inchikey": "XNWPXDGRBWJIES-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H", "smiles": "OC1=CC(O)=C(C(=O)C2=CC(O)=C(O)C=C2)C(O)=C1"}, {"compound_id": 3259005, "pref_name": "5-(2-ETHYLTETRAZOL-5-YL)-1-METHYL-1-OXIDO-3,6-DIHYDRO-2H-PYRIDIN-1-IUM", "inchikey": "DTAHTIJECGXNNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N5O/c1-3-13-11-9(10-12-13)8-5-4-6-14(2,15)7-8/h5H,3-4,6-7H2,1-2H3", "smiles": "CCn1nc(C2=CCCN(=O)(C)C2)nn1"}, {"compound_id": 3209872, "pref_name": "CRYPTATING AGENT 211", "inchikey": "LVNQVIZBPSRXAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28N2O4/c1-7-17-9-3-16-4-10-18-8-2-15(1)5-11-19-13-14-20-12-6-16/h1-14H2", "smiles": "C1COCCN2CCOCCN(CCO1)CCOCC2"}, {"compound_id": 3450916, "pref_name": "3-METHYL-5-(4-PYRIDYL)-1,2,4-OXADIAZOLE", "inchikey": "UTDAFKFEIXDFSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O/c1-6-10-8(12-11-6)7-2-4-9-5-3-7/h2-5H,1H3", "smiles": "Cc1noc(n1)c2ccncc2"}, {"compound_id": 3222208, "pref_name": "TRICHOVERROL A", "inchikey": "QFKRKMXPKBHGGO-OYWHZMLYSA-N", "inchi": "InChI=1S/C23H32O7/c1-14-8-9-22(12-24)18(10-14)29-19-11-17(21(22,3)23(19)13-28-23)30-20(27)7-5-4-6-16(26)15(2)25/h4-7,10,15-19,24-26H,8-9,11-13H2,1-3H3/b6-4+,7-5-/t15-,16-,17+,18+,19+,21+,22+,23-/m0/s1", "smiles": "CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=CC=C[C@@H]([C@H](C)O)O)C)CO"}, {"compound_id": 3435589, "pref_name": "(E)-2-(METHOXYIMINO)-2-(2-((3-(4-METHOXYPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-N-METHYLACETAMIDE", "inchikey": "VDGYEIPEYBQLFP-YYADALCUSA-N", "inchi": "InChI=1S/C23H26N4O4/c1-15-20(16-10-12-18(29-4)13-11-16)25-27(3)23(15)31-14-17-8-6-7-9-19(17)21(26-30-5)22(28)24-2/h6-13H,14H2,1-5H3,(H,24,28)/b26-21+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(C)c(nn2C)c3ccc(OC)cc3"}, {"compound_id": 3260523, "pref_name": "(+)-SALUTARIDINE", "inchikey": "GVTRUVGBZQJVTF-YJYMSZOUSA-N", "smiles": "CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC"}, {"compound_id": 3211457, "pref_name": "FLUOROETHER E-6", "inchikey": "RPIANCZCOWLFSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20HF41O6/c21-1(2(22,23)24)62-16(52,53)4(27,10(35,36)37)64-18(56,57)6(29,12(41,42)43)66-20(60,61)8(31,14(47,48)49)67-19(58,59)7(30,13(44,45)46)65-17(54,55)5(28,11(38,39)40)63-15(50,51)3(25,26)9(32,33)34/h1H", "smiles": "FC(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3206153, "pref_name": "FENAMIDONE METABOLITE (RPA 412708)", "inchikey": "QHSLNWMUUSLDBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2OS/c1-11(8-6-4-3-5-7-8)9(14)12-10(13-11)15-2/h3-7H,1-2H3,(H,12,13,14)", "smiles": "CC1(C(=O)NC(=N1)SC)C2=CC=CC=C2"}, {"compound_id": 3444767, "pref_name": "N-(1,8-DIACETYL-6-METHYL-7,9-DIP-TOLYL-4-THIA-1,2,8-TRIAZASPIRO[4.5]DEC-2-EN-3-YL)ACETAMIDE", "inchikey": "NTCKTDZKODBTRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32N4O3S/c1-16-7-11-22(12-8-16)24-15-27(31(21(6)34)29-26(35-27)28-19(4)32)18(3)25(30(24)20(5)33)23-13-9-17(2)10-14-23/h7-14,18,24-25H,15H2,1-6H3,(H,28,29,32)", "smiles": "CC1C(N(C(CC12SC(=NN2C(=O)C)NC(=O)C)c3ccc(C)cc3)C(=O)C)c4ccc(C)cc4"}, {"compound_id": 3259155, "pref_name": "1-PROPANONE, 3-CHLORO-1-PHENYL-", "inchikey": "KTJRGPZVSKWRTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "ClCCC(=O)c1ccccc1"}, {"compound_id": 3217819, "pref_name": "4-HYDROXY-3-[(2-HYDROXY-4-NITROPHENYL)AZO]NAPHTHALENESULPHONIC ACID", "inchikey": "TVDYWLGZGGCGAN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11N3O7S/c20-14-7-9(19(22)23)5-6-12(14)17-18-13-8-15(27(24,25)26)10-3-1-2-4-11(10)16(13)21/h1-8,20-21H,(H,24,25,26)", "smiles": "O=[N+]([O-])C1=CC=C(N=NC=2C=C(C=3C=CC=CC3C2O)S(=O)(=O)O)C(O)=C1"}, {"compound_id": 3245871, "pref_name": "3,4-DIHYDRO-6,7-DIMETHOXYISOQUINOLINE", "inchikey": "NSLJVQUDZCZJLK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-7H,3-4H2,1-2H3", "smiles": "N1=CC=2C=C(OC)C(OC)=CC2CC1"}, {"compound_id": 3446089, "pref_name": "4-(3-(THIOPHEN-2-YL)-3A,4-DIHYDROINDENO[1,2-C]PYRAZOL-2(3H)-YL)BENZENESULFONAMIDE", "inchikey": "MPPNHFUJLAPHKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O2S2/c21-27(24,25)15-9-7-14(8-10-15)23-20(18-6-3-11-26-18)17-12-13-4-1-2-5-16(13)19(17)22-23/h1-11,17,20H,12H2,(H2,21,24,25)", "smiles": "NS(=O)(=O)c1ccc(cc1)N2N=C3C(Cc4ccccc34)C2c5cccs5"}, {"compound_id": 3440512, "pref_name": "(+/-)-1-(4-CHLOROPHENYL)PROPAN-1-OL", "inchikey": "TXAWBKBMGZKBNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3", "smiles": "CCC(O)c1ccc(Cl)cc1"}, {"compound_id": 3193151, "pref_name": "TRIMETHOXY(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)SILANE", "inchikey": "BVQYIDJXNYHKRK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13F13O3Si/c1-25-28(26-2,27-3)5-4-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4-5H2,1-3H3", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](OC)(OC)OC"}, {"compound_id": 3248290, "pref_name": "DELTA-GUAIENE", "inchikey": "YHAJBLWYOIUHHM-GUTXKFCHSA-N", "inchi": "InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1", "smiles": "C[C@H]1CCC2=C(C)CC[C@H](C[C@@H]12)C(C)=C"}, {"compound_id": 3430771, "pref_name": "4-(4-FLUOROPHENYL)-3-(4-FLUOROPHENYLAMINO)-1,2,4-THIADIAZOL-5(4H)-ONE", "inchikey": "PWWQPAZLUWBFOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9F2N3OS/c15-9-1-5-11(6-2-9)17-13-18-21-14(20)19(13)12-7-3-10(16)4-8-12/h1-8H,(H,17,18)", "smiles": "Fc1ccc(NC2=NSC(=O)N2c3ccc(F)cc3)cc1"}, {"compound_id": 3221327, "pref_name": "2-(1-METHYLETHOXY)ETHYL CARBAMATE", "inchikey": "WFGYALSKIQVJKA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO3/c1-5(2)9-3-4-10-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)", "smiles": "O=C(OCCOC(C)C)N"}, {"compound_id": 3219781, "pref_name": "DMCPA", "inchikey": "SPVZAYWHHVLPBN-WREUKLMHSA-N", "smiles": "CC1(C)[C@@H](/C=C(/C(F)(F)F)Cl)[C@H]1C(=O)O"}, {"compound_id": 3436544, "pref_name": "1-(4-METHOXYPHENYL)-2-(4-(METHYLSULFONYL)PHENYL)-4,5,6,7-TETRAHYDRO-1H-BENZO[D]IMIDAZOLE", "inchikey": "ABLUKBSGCHZFDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O3S/c1-26-17-11-9-16(10-12-17)23-20-6-4-3-5-19(20)22-21(23)15-7-13-18(14-8-15)27(2,24)25/h7-14H,3-6H2,1-2H3", "smiles": "COc1ccc(cc1)n2c3CCCCc3nc2c4ccc(cc4)S(=O)(=O)C"}, {"compound_id": 3227075, "pref_name": "2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL", "inchikey": "SZGNWRSFHADOMY-UHFFFAOYSA-N", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2124009, "pref_name": "FLUDROCORTISONE ACETATE", "inchikey": "SYWHXTATXSMDSB-GSLJADNHSA-N", "inchi": "InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"}, {"compound_id": 3260062, "pref_name": "2-THIAZOLIDINETHIONE, 3-METHYL-", "inchikey": "RGTLAJIDOSPEDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NS2/c1-5-2-3-7-4(5)6/h2-3H2,1H3", "smiles": "CN1CCSC1=S"}, {"compound_id": 3245513, "pref_name": "N-PROP-2-YNYLPHTHALIMIDE", "inchikey": "PAZCLCHJOWLTGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7NO2/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h1,3-6H,7H2", "smiles": "O=C1N(CC#C)C(=O)c2c1cccc2"}, {"compound_id": 3212131, "pref_name": "(ETHYLENEDINITRILO)TETRAACETONITRILE", "inchikey": "FDWRKVKXYZRYOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h5-10H2", "smiles": "N#CCN(CCN(CC#N)CC#N)CC#N"}, {"compound_id": 3243146, "pref_name": "O-NITROPHENYL SELENOCYANATE", "inchikey": "LHBLJWULWKQRON-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4N2O2Se/c8-5-12-7-4-2-1-3-6(7)9(10)11/h1-4H", "smiles": "[O-][N+](=O)c1ccccc1[Se]C#N"}, {"compound_id": 3231760, "pref_name": "1,1-DIPROPYLBUTYL ISOCYANATE", "inchikey": "GXJWKOQDAJVDKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO/c1-4-7-11(8-5-2,9-6-3)12-10-13/h4-9H2,1-3H3", "smiles": "CCCC(CCC)(CCC)N=C=O"}, {"compound_id": 3205360, "pref_name": "CHOLEST-5-EN-3\u00df-YL (Z,Z)-OCTADECA-9,12-DIENOATE", "inchikey": "NAACPBBQTFFYQB-LJAITQKLSA-N", "inchi": "InChI=1/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3235654, "pref_name": "ISOBORNYL FORMATE", "inchikey": "RDWUNORUTVEHJF-ATZCPNFKSA-N", "inchi": "InChI=1/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3/t8-,9-,11+/s2", "smiles": "CC1(C)[C@H]2CC[C@]1(C)[C@H](C2)OC=O"}, {"compound_id": 3255770, "pref_name": "ISOIRIDOGERMANAL", "inchikey": "KVTCHSWVSFQOTP-YFPNSAJKSA-N", "inchi": "InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13+,26-25-/t27-,28-,29+,30+/m1/s1", "smiles": "CC(=CCC/C(=C/C[C@H](/C(=C/CC[C@]1([C@@H](/C(=C(/C)C=O)/CC[C@]1(C)O)CCCO)C)/C)O)/C)C"}, {"compound_id": 3237039, "pref_name": "ZATOSETRON", "inchikey": "SPKBYQZELVEOLL-QDMKHBRRSA-N", "inchi": "InChI=1S/C19H25ClN2O2/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)/t13?,14-,15+", "smiles": "CC1(C)Cc2cc(cc(c2O1)C(=NC1C[C@@H]2CC[C@H](C1)N2C)O)Cl"}, {"compound_id": 3221454, "pref_name": "N-ACETYL-P-TOLUIDINE", "inchikey": "YICAMJWHIUMFDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)", "smiles": "CC(=O)Nc1ccc(C)cc1"}, {"compound_id": 3206697, "pref_name": "5-HYDROXY-FLUVASTATIN", "inchikey": "YCXJQQVRCVXLTP-CLFQVBOOSA-N", "inchi": "InChI=1S/C24H26FNO5/c1-14(2)26-21-9-7-18(28)12-20(21)24(15-3-5-16(25)6-4-15)22(26)10-8-17(27)11-19(29)13-23(30)31/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1", "smiles": "CC(C)n1c2ccc(cc2c(c2ccc(cc2)F)c1/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)O"}, {"compound_id": 3245714, "pref_name": "(+)-(1S)-MENTHYL CHLOROFORMATE", "inchikey": "KIUPCUCGVCGPPA-AEJSXWLSSA-N", "inchi": "InChI=1S/C11H19ClO2/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m0/s1", "smiles": "CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(Cl)=O"}, {"compound_id": 3218551, "pref_name": "ZINC, BIS[3,5-BIS(1,1-DIMETHYLETHYL)-2-(HYDROXY-?O)BENZOATO-?O]-, (T-4)-", "inchikey": "HCOFMIWUFBMIPV-UHFFFAOYSA-L", "inchi": "InChI=1S/2C15H22O3.Zn/c2*1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6;/h2*7-8,16H,1-6H3,(H,17,18);/q;;+2/p-2", "smiles": "[H][O]1C2=C(C=C(C=C2C(=O)[O-][Zn++]11[O-]C(=O)C2=CC(=CC(=C2[O]1[H])C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3259465, "pref_name": "3H-PYRAZOL-3-ONE, 2-(2-CHLORO-6-METHYLPHENYL)-2,4-DIHYDRO-5-METHYL-", "inchikey": "PEHCLPGYMNFIOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN2O/c1-7-4-3-5-9(12)11(7)14-10(15)6-8(2)13-14/h3-5H,6H2,1-2H3", "smiles": "CC1=NN(C(=O)C1)c1c(Cl)cccc1C"}, {"compound_id": 3261046, "pref_name": "DISULFONE, DIHEXYL", "inchikey": "BLSCDQQJQHAYRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O4S2/c1-3-5-7-9-11-17(13,14)18(15,16)12-10-8-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCS(=O)(=O)S(=O)(=O)CCCCCC"}, {"compound_id": 3245844, "pref_name": "BENZENE, 1-ISOCYANATO-4-METHOXY-", "inchikey": "FMDGXCSMDZMDHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3", "smiles": "COc1ccc(cc1)N=C=O"}, {"compound_id": 3211427, "pref_name": "DIETHYLENE GLYCOL MONOSTEARATE", "inchikey": "PWVUXRBUUYZMKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h23H,2-21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCCO"}, 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"DZSKXGDTCMADPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24FN3O4S/c1-28-19-9-8-17(29(22,26)27)11-18(19)20(25)23-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,25)(H2,22,26,27)", "smiles": "COc1ccc(cc1C(=O)NCC2CCCN2Cc3ccc(F)cc3)[S](N)(=O)=O"}, {"compound_id": 3229079, "pref_name": "2-METHYLBENZENETHIOL", "inchikey": "LXUNZSDDXMPKLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3", "smiles": "Cc1ccccc1S"}, {"compound_id": 3457205, "pref_name": "(S)-ETHYL 2-(3-(2,4-DICHLOROPHENYL)ACRYLAMIDO)-3-METHYLBUTANOATE", "inchikey": "GHGRMOSTTRGVEN-VFADXPBXSA-N", "inchi": "InChI=1S/C16H19Cl2NO3/c1-4-22-16(21)15(10(2)3)19-14(20)8-6-11-5-7-12(17)9-13(11)18/h5-10,15H,4H2,1-3H3,(H,19,20)/b8-6+/t15-/m0/s1", "smiles": "CCOC(=O)[C@@H](NC(=O)\\C=C\\c1ccc(Cl)cc1Cl)C(C)C"}, {"compound_id": 3431643, "pref_name": "DIETHYL2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE ", "inchikey": "HGYFEULCVACRRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O6/c1-5-26-18(22)15-11(3)20-12(4)16(19(23)27-6-2)17(15)13-7-9-14(10-8-13)21(24)25/h7-10,17,20H,5-6H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)OCC)C"}, {"compound_id": 3245033, "pref_name": "2,4-DIMETHYLCYCLOHEX-3-ENE-1-METHYL ACETATE", "inchikey": "LICUDMOFXVHDPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-8-4-5-11(9(2)6-8)7-13-10(3)12/h6,9,11H,4-5,7H2,1-3H3", "smiles": "CC1C=C(C)CCC1COC(C)=O"}, {"compound_id": 3209728, "pref_name": "N-(2-ETHYLHEXYL)BENZENESULPHONAMIDE", "inchikey": "ACSJOJBMNBXQTG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H23NO2S/c1-3-5-9-13(4-2)12-15-18(16,17)14-10-7-6-8-11-14/h6-8,10-11,13,15H,3-5,9,12H2,1-2H3", "smiles": "O=S(=O)(NCC(CC)CCCC)C=1C=CC=CC1"}, {"compound_id": 3459730, "pref_name": "3,3'-(1,4-PHENYLENEBIS(METHYLENE))BIS(1-BUTYL-BENZIMIDAZOLIUM)BIS(HEXAFLUOROPHOSPHATE)", "inchikey": "VYTFTYNIPFOJCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H36N4.2F6P/c1-3-5-19-31-23-33(29-13-9-7-11-27(29)31)21-25-15-17-26(18-16-25)22-34-24-32(20-6-4-2)28-12-8-10-14-30(28)34;2*1-7(2,3,4,5)6/h7-18,23-24H,3-6,19-22H2,1-2H3;;/q+2;2*-1", "smiles": "CCCCn1c[n+](Cc2ccc(C[n+]3cn(CCCC)c4ccccc34)cc2)c5ccccc15.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F"}, {"compound_id": 3255744, "pref_name": "CYCLOPENTANE", "inchikey": "RGSFGYAAUTVSQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2", "smiles": "C1CCCC1"}, {"compound_id": 3220305, "pref_name": "1,3-BENZODIOXOLE, 5-(1,3-DIOXOLAN-2-YL)-", "inchikey": "VKRLFWZYZOPSHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-2-8-9(14-6-13-8)5-7(1)10-11-3-4-12-10/h1-2,5,10H,3-4,6H2", "smiles": "C1COC(O1)c1cc2c(OCO2)cc1"}, {"compound_id": 3214185, "pref_name": "9H-XANTHENE", "inchikey": "GJCOSYZMQJWQCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2", "smiles": "C1c2ccccc2Oc2c1cccc2"}, {"compound_id": 3234476, "pref_name": "2-(6-METHOXY-NAPHTHALEN-2-YL)-PROPIONYL CHLORIDE", "inchikey": "UODROGXCIVAQDJ-VIFPVBQESA-N", "inchi": "InChI=1S/C14H13ClO2/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3/t9-/m0/s1", "smiles": "COc1ccc2cc(ccc2c1)[C@H](C)C(Cl)=O"}, {"compound_id": 3258231, "pref_name": "BENZOIC ACID, 4-METHYL-, [4-(METHOXYCARBONYL)PHENYL]METHYL ESTER", "inchikey": "KUNUTDVIDIBBOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O4/c1-12-3-7-15(8-4-12)17(19)21-11-13-5-9-14(10-6-13)16(18)20-2/h3-10H,11H2,1-2H3", "smiles": "COC(=O)c1ccc(COC(=O)c2ccc(C)cc2)cc1"}, {"compound_id": 2322000, "pref_name": "OSI-632", "inchikey": "HXHAJRMTJXHJJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)", "smiles": "NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1"}, {"compound_id": 3222986, "pref_name": "3-TERT-BUTYL-6-METHYLPYROCATECHOL", "inchikey": "GXVJJTLDTNWPON-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-7-5-6-8(11(2,3)4)10(13)9(7)12/h5-6,12-13H,1-4H3", "smiles": "Cc1ccc(c(O)c1O)C(C)(C)C"}, {"compound_id": 3226035, "pref_name": "20-HYDROXY-3,6,9,12,15,18-HEXAOXAICOSYL DECANOATE", "inchikey": "WZELLTGYBFWRMY-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3448488, "pref_name": "(Z)-(2-((4-TERT-BUTYLPHENOXY)METHYL)PHENYL)(4-CHLOROPHENYL)METHANONE O-METHYL OXIME", "inchikey": "FGEGMXHXWNJUDA-PNHLSOANSA-N", "inchi": "InChI=1S/C25H26ClNO2/c1-25(2,3)20-11-15-22(16-12-20)29-17-19-7-5-6-8-23(19)24(27-28-4)18-9-13-21(26)14-10-18/h5-16H,17H2,1-4H3/b27-24-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2COc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3445148, "pref_name": "1-(4-FLUOROPHENYL)-3-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)UREA", "inchikey": "FJYWAMHKDGFCFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FN4O2/c1-10-18-14-5-3-2-4-13(14)15(22)21(10)20-16(23)19-12-8-6-11(17)7-9-12/h2-9H,1H3,(H2,19,20,23)", "smiles": "CC1=Nc2ccccc2C(=O)N1NC(=O)Nc3ccc(F)cc3"}, {"compound_id": 3255600, "pref_name": "BUTANEDIOIC ACID, [(4-SULFOPHENYL)HYDRAZONO]-, 1,4-DIETHYL ESTER", "inchikey": "XNVPROHJLYURRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O7S/c1-3-22-13(17)9-12(14(18)23-4-2)16-15-10-5-7-11(8-6-10)24(19,20)21/h5-8,15H,3-4,9H2,1-2H3,(H,19,20,21)/b16-12+", "smiles": "CCOC(=O)C/C(=NNc1ccc(cc1)S(=O)(=O)O)/C(=O)OCC"}, {"compound_id": 3449974, "pref_name": "2-(5-{(R)-1-[4-(5-CHLORO-3-FLUOROPYRIDIN-2-YLOXY)PHENOXY]ETHYL}-1,3,4-OXADIAZOL-2-YLTHIO)PROPANOIC ACID", "inchikey": "SOJSZUUAESRXLQ-YHMJZVADSA-N", "inchi": "InChI=1S/C18H15ClFN3O5S/c1-9(15-22-23-18(28-15)29-10(2)17(24)25)26-12-3-5-13(6-4-12)27-16-14(20)7-11(19)8-21-16/h3-10H,1-2H3,(H,24,25)/t9-,10?/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)c3oc(SC(C)C(=O)O)nn3"}, {"compound_id": 3429646, "pref_name": "1-(5'-NITROISATIN)-4-PHENYL-3-THIOSEMICARBAZONE ", "inchikey": "AXGFKEGXFBHFJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N5O3S/c21-14-13(11-8-10(20(22)23)6-7-12(11)17-14)18-19-15(24)16-9-4-2-1-3-5-9/h1-8H,(H2,16,19,24)(H,17,18,21)", "smiles": "[O-][N+](=O)c1ccc2NC(=O)\\C(=N/NC(=S)Nc3ccccc3)\\c2c1"}, {"compound_id": 3211892, "pref_name": "GAMMA-NONANOLACTONE", "inchikey": "OALYTRUKMRCXNH-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1", "smiles": "[C@H]1(OC(CC1)=O)CCCCC"}, {"compound_id": 3435453, "pref_name": "N-(2-METHYL-6-(2-(3-(TRIFLUOROMETHYL)BENZYL)HYDRAZINECARBONYL)PHENYL)PIVALAMIDE", "inchikey": "MJKCDXSWYVTCAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24F3N3O2/c1-13-7-5-10-16(17(13)26-19(29)20(2,3)4)18(28)27-25-12-14-8-6-9-15(11-14)21(22,23)24/h5-11,25H,12H2,1-4H3,(H,26,29)(H,27,28)", "smiles": "Cc1cccc(C(=O)NNCc2cccc(c2)C(F)(F)F)c1NC(=O)C(C)(C)C"}, {"compound_id": 3439958, "pref_name": "2-BROMO-N-METHYLSECOBOLDINE", "inchikey": "DJMGFTGWQJZQEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22BrNO4/c1-22(2)8-7-13-12-6-5-11-9-15(23)16(25-3)10-14(11)17(12)20(26-4)19(24)18(13)21/h5-6,9-10,23-24H,7-8H2,1-4H3", "smiles": "COc1cc2c(ccc3c(CCN(C)C)c(Br)c(O)c(OC)c23)cc1O"}, {"compound_id": 3204927, "pref_name": "HEXAMETHYLOLMELAMINE", "inchikey": "YGCOKJWKWLYHTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N6O6/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21/h16-21H,1-6H2", "smiles": "OCN(CO)c1nc(nc(n1)N(CO)CO)N(CO)CO"}, {"compound_id": 3244662, "pref_name": "BROMOTRIMETHYLSTANNANE", "inchikey": "MZGUIAFRJWSYJJ-UHFFFAOYSA-M", "inchi": "InChI=1/3CH3.BrH.Sn/h3*1H3;1H;/q;;;;+1/p-1/rC3H9BrSn/c1-5(2,3)4/h1-3H3", "smiles": "Br[Sn](C)(C)C"}, {"compound_id": 3238737, "pref_name": "M-PHENOLSULFONIC ACID", "inchikey": "ZCLXQTGLKVQKFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4,7H,(H,8,9,10)", "smiles": "Oc1cccc(c1)S(=O)(=O)O"}, {"compound_id": 3432430, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-5-HEXYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "HUYMZYOBXNGSJR-DGFSMTLRSA-N", "inchi": "InChI=1S/C29H48N2O2/c1-6-9-10-11-18-31-20-22-23-12-13-25(27(33)30(7-2)8-3)28(23,4)17-15-24(22)29(5)16-14-21(32)19-26(29)31/h19,22-25H,6-18,20H2,1-5H3/t22-,23-,24-,25+,28-,29+/m0/s1", "smiles": "CCCCCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]4(C)CCC(=O)C=C14"}, {"compound_id": 3432157, "pref_name": "SID49645399 ", "inchikey": "ONCKFUWLVNQAFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11NO4/c21-17-14-5-1-3-11-4-2-6-15(16(11)14)18(22)20(17)13-9-7-12(8-10-13)19(23)24/h1-10H,(H,23,24)", "smiles": "OC(=O)c1ccc(cc1)N2C(=O)c3cccc4cccc(C2=O)c34"}, {"compound_id": 3261914, "pref_name": "THIFENSULFURON", "inchikey": "LOQQVLXUKHKNIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N5O6S2/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19)", "smiles": "COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2C(O)=O)n1"}, {"compound_id": 3448623, "pref_name": "(R)-4-CHLORO-N-((2-(6-CHLOROPYRIDIN-2-YL)OXIRAN-2-YL)METHYL)-N,3-DIMETHYLBENZENESULFONAMIDE", "inchikey": "LJDNDBWDAGFFER-INIZCTEOSA-N", "inchi": "InChI=1S/C16H16Cl2N2O3S/c1-11-8-12(6-7-13(11)17)24(21,22)20(2)9-16(10-23-16)14-4-3-5-15(18)19-14/h3-8H,9-10H2,1-2H3/t16-/m0/s1", "smiles": "CN(C[C@]1(CO1)c2cccc(Cl)n2)S(=O)(=O)c3ccc(Cl)c(C)c3"}, {"compound_id": 2128267, "pref_name": "SPARSENTAN", "inchikey": "WRFHGDPIDHPWIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35)", "smiles": "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1"}, {"compound_id": 3248492, "pref_name": "POTASSIUM 3-(PHENYLSULPHONYL)BENZENESULPHONATE", "inchikey": "HGJYOHAIVZXUML-UHFFFAOYSA-M", "inchi": "InChI=1/C12H10O5S2.K/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17;/h1-9H,(H,15,16,17);/q;+1/p-1", "smiles": "[K+].O=S(=O)([O-])C1=CC=CC(=C1)S(=O)(=O)C=2C=CC=CC2"}, {"compound_id": 3203592, "pref_name": "2-[(TRIFLUOROMETHYL)THIO]ANILINE", "inchikey": "HIPLFBJHUALLRK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F3NS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2", "smiles": "FC(F)(F)SC=1C=CC=CC1N"}, {"compound_id": 3205896, "pref_name": "2,6-DIMETHYLNAPHTHALENE", "inchikey": "YGYNBBAUIYTWBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3", "smiles": "Cc1ccc2cc(C)ccc2c1"}, {"compound_id": 3443261, "pref_name": "(S)-METHYL 2-(2-(3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)ACETAMIDO)-3-PHENYLPROPANOATE", "inchikey": "MYHUYQHKSKZSMG-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H21N3O4/c1-14-20(26)24(18-11-7-6-10-16(18)22-14)13-19(25)23-17(21(27)28-2)12-15-8-4-3-5-9-15/h3-11,17H,12-13H2,1-2H3,(H,23,25)/t17-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)CN2C(=O)C(=Nc3ccccc23)C"}, {"compound_id": 3247318, "pref_name": "TRALOMETHRIN", "inchikey": "YWSCPYYRJXKUDB-KAKFPZCNSA-N", "inchi": "InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19?/m1/s1", "smiles": "CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1"}, {"compound_id": 3457148, "pref_name": "N-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-METHYLBENZENESULFONAMIDE", "inchikey": "ICTLYSZIXCXPLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClF3NO2S/c1-9-2-5-11(6-3-9)22(20,21)19-13-7-4-10(8-12(13)15)14(16,17)18/h2-8,19H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2Cl)C(F)(F)F"}, {"compound_id": 2321488, "pref_name": "IOTHALAMIC ACID", "inchikey": "UXIGWFXRQKWHHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)", "smiles": "CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I"}, {"compound_id": 3460903, "pref_name": "N-(2-HYDROXYPHENYL)CINNAMAMIDE", "inchikey": "CYJJBQPBDGQQFZ-ZHACJKMWSA-N", "inchi": "InChI=1S/C15H13NO2/c17-14-9-5-4-8-13(14)16-15(18)11-10-12-6-2-1-3-7-12/h1-11,17H,(H,16,18)/b11-10+", "smiles": "Oc1ccccc1NC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3456592, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)-6-NITROBENZOIC ACID", "inchikey": "KPDIMNDFNNAMSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O6S/c1-21-9-6-10(22-2)15-13(14-9)23-8-5-3-4-7(16(19)20)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Sc2cccc(c2C(=O)O)[N+](=O)[O-])n1"}, {"compound_id": 3234884, "pref_name": "TETRASODIUM HYDROGEN 2-[[4-CHLORO-6-[[8-HYDROXY-3,6-DISULPHONATO-7-[(2-SULPHONATOPHENYL)AZO]-1-NAPHTHYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-5-SULPHONATOBENZOATE", "inchikey": "YWHVHTFUQOLOQS-UHFFFAOYSA-J", "inchi": "InChI=1/C26H18ClN7O15S4.4Na.H2/c27-24-30-25(28-15-6-5-12(50(38,39)40)9-14(15)23(36)37)32-26(31-24)29-17-10-13(51(41,42)43)7-11-8-19(53(47,48)49)21(22(35)20(11)17)34-33-16-3-1-2-4-18(16)52(44,45)46;;;;;/h1-10,35H,(H,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,28,29,30,31,32);;;;;1H/q;5*+1/p-5", "smiles": "[H+].[Na+].[Na+].[Na+].[Na+].Clc5nc(Nc2cc(cc3cc(c(N=Nc1ccccc1S([O-])(=O)=O)c(O)c23)S([O-])(=O)=O)S([O-])(=O)=O)nc(Nc4ccc(cc4C([O-])=O)S([O-])(=O)=O)n5"}, {"compound_id": 3245046, "pref_name": "TRANS-3-BROMODIHYDRO-3,5-DIMETHYLFURAN-2(3H)-ONE", "inchikey": "UIGUFPIRJDSCNF-NJGYIYPDSA-N", "inchi": "InChI=1S/C6H9BrO2/c1-4-3-6(2,7)5(8)9-4/h4H,3H2,1-2H3/t4-,6+/m1/s1", "smiles": "CC1CC(C)(Br)C(=O)O1"}, {"compound_id": 3259095, "pref_name": "3H-NAPHTHO[1,2,3-DE]QUINOLINE-2,7-DIONE, 1-BENZOYL-4-[4-(1,1-DIMETHYLPROPYL)PHENOXY]-6-(PHENYLAMINO)-", "inchikey": "QUTLRBYOTJDTQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H32N2O4/c1-4-40(2,3)25-19-21-27(22-20-25)46-31-23-30(41-26-15-9-6-10-16-26)33-34-32(28-17-11-12-18-29(28)38(33)44)35(39(45)42-36(31)34)37(43)24-13-7-5-8-14-24/h5-23,41H,4H2,1-3H3,(H,42,45)", "smiles": "CCC(C)(C)c1ccc(Oc2cc(Nc3ccccc3)c3C(=O)c4ccccc4-c4c(C(=O)c5ccccc5)c(=O)[nH]c2c34)cc1"}, {"compound_id": 3453290, "pref_name": "2-(2-CHLOROPHENYL)-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "VLVZLENQESNKFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN2S2/c1-16(2)10-7-17-13(9-15,18-8-10)11-5-3-4-6-12(11)14/h3-6,10H,7-8H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2ccccc2Cl"}, {"compound_id": 3216214, "pref_name": "DISODIUM 3-[[4-[[4-[(2,4-DIAMINO-5-NITROPHENYL)AZO]-M-TOLYL]AZO]-O-TOLYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "QFIKUDGWSLWELW-UHFFFAOYSA-L", "inchi": "InChI=1/C30H25N9O8S2.2Na/c1-16-10-18(33-34-19-7-9-26(17(2)11-19)37-38-27-15-28(39(40)41)24(32)14-23(27)31)6-8-25(16)36-35-20-12-22-21(30(13-20)49(45,46)47)4-3-5-29(22)48(42,43)44;;/h3-15H,31-32H2,1-2H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC(N=NC2=CC=C(N=NC3=CC=C(N=NC=4C=C5C(C=CC=C5S(=O)(=O)[O-])=C(C4)S(=O)(=O)[O-])C(=C3)C)C=C2C)=C(N)C=C1N"}, {"compound_id": 3456997, "pref_name": "O,O'-DIMETHYL ALPHA-(2,4-DIFLUOROPHENOXYACETOXY)-ALPHA-(THIEN-2-YL)-METHYLPHOSPHONATE", "inchikey": "ANEIYFWLGDTPGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F2O6PS/c1-20-24(19,21-2)15(13-4-3-7-25-13)23-14(18)9-22-12-6-5-10(16)8-11(12)17/h3-8,15H,9H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)cc1F)c2cccs2"}, {"compound_id": 3212507, "pref_name": "2-[(ACETYL)[2-(STEAROYLAMINO)ETHYL]AMINO]ETHYLACETATE", "inchikey": "LDCNIWZTHXENPX-UHFFFAOYSA-M", "inchi": "InChI=1/C26H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25(30)27-21-23-28(24(2)29)22-18-20-26(31)32/h3-23H2,1-2H3,(H,27,30)(H,31,32)/p-1", "smiles": "O=C([O-])CCCN(C(=O)C)CCNC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3233465, "pref_name": "2-ETHYLBUTYRONITRILE", "inchikey": "QARLTYSAFQGMMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N/c1-3-6(4-2)5-7/h6H,3-4H2,1-2H3", "smiles": "CCC(CC)C#N"}, {"compound_id": 3208533, "pref_name": "ARSTHINOL", "inchikey": "MRUDSZSRLQAPOG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15)", "smiles": "CC(=O)Nc1cc(ccc1O)[As]2SCC(CO)S2"}, {"compound_id": 3196293, "pref_name": "2-ETHYL-2,5-DIMETHYLHEXANEPEROXOIC ACID TERT-BUTYL ESTER", "inchikey": "UJPBHKAGZFOZKS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O3/c1-8-14(7,10-9-11(2)3)12(15)16-17-13(4,5)6/h11H,8-10H2,1-7H3", "smiles": "CCC(C)(CCC(C)C)C(=O)OOC(C)(C)C"}, {"compound_id": 3253355, "pref_name": "BENZENESULFONAMIDE, 4-[[4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-2,5-DICHLORO-N-(2-CHLOROETHYL)-", "inchikey": "KYDCGDFUABSMKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21Cl3N4O4S/c19-5-6-22-30(28,29)18-12-15(20)17(11-16(18)21)24-23-13-1-3-14(4-2-13)25(7-9-26)8-10-27/h1-4,11-12,22,26-27H,5-10H2/b24-23+", "smiles": "OCCN(CCO)c1ccc(cc1)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)NCCCl"}, {"compound_id": 3198500, "pref_name": "METHYLENEBIS(5-METHYLOXAZOLIDINE)", "inchikey": "BNKGKERDFRIJPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O2/c1-8-3-10(6-12-8)5-11-4-9(2)13-7-11/h8-9H,3-7H2,1-2H3", "smiles": "CC1CN(CN2COC(C)C2)CO1"}, {"compound_id": 3252747, "pref_name": "HEXACOSANAMIDE", "inchikey": "LUOABWGXXKLFGZ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC(N)=O"}, {"compound_id": 3251955, "pref_name": "ETHYL HYDROPEROXIDE", "inchikey": "ILHIHKRJJMKBEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3", "smiles": "CCOO"}, {"compound_id": 3205768, "pref_name": "BAICALIN", "inchikey": "IKIIZLYTISPENI-ZFORQUDYSA-N", "inchi": "InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1", "smiles": "C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O"}, {"compound_id": 3252807, "pref_name": "TETRAHYDRO-2-OCTYLFURAN", "inchikey": "VDXKQHNJUOPHFV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h12H,2-11H2,1H3", "smiles": "O1CCCC1CCCCCCCC"}, {"compound_id": 3222611, "pref_name": "BENZENESULFONYL CHLORIDE, 2,5-DICHLORO-", "inchikey": "BXCOSWRSIISQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3O2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H", "smiles": "Clc1cc(c(Cl)cc1)S(=O)(=O)Cl"}, {"compound_id": 3201782, "pref_name": "BENZENESULFONIC ACID, 5-AMINO-2-[2-(4-NITRO-2-SULFOPHENYL)ETHENYL]-", "inchikey": "GHBWBMDGBCKAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24)/b2-1+", "smiles": "Nc1ccc(/C=C/c2c(cc(cc2)[N+](=O)[O-])S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-]"}, {"compound_id": 3208659, "pref_name": "DIDOCOSYLAMINE", "inchikey": "QUISWUAUMRRNFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H91N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-44H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3251091, "pref_name": "2,4-BIS(1-METHYL-1-PHENYLETHYL)PHENOL", "inchikey": "FMUYQRFTLHAARI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3", "smiles": "CC(C)(c1ccccc1)c1ccc(O)c(c1)C(C)(C)c1ccccc1"}, {"compound_id": 3260180, "pref_name": "ETIRON", "inchikey": "VFIZBHJTOHUOEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)", "smiles": "CCSC(=N)N"}, {"compound_id": 2124081, "pref_name": "GALLAMINE TRIETHIODIDE", "inchikey": "REEUVFCVXKWOFE-UHFFFAOYSA-K", "inchi": "InChI=1S/C30H60N3O3.3HI/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9;;;/h19-21H,10-18,22-27H2,1-9H3;3*1H/q+3;;;/p-3", "smiles": "CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-]"}, {"compound_id": 3221006, "pref_name": "2-AMINOBENZENETHIOL", "inchikey": "VRVRGVPWCUEOGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2", "smiles": "[Cl-].Nc1ccccc1S.[H+]"}, {"compound_id": 3233776, "pref_name": "2,7,8,9-TRICYCLAZOLE", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3", "smiles": "Cc1cccc2sc3nncn3c12"}, {"compound_id": 3230204, "pref_name": "CHLORPYRIFOS  (CHLORPYRIFOS-ETHYL)", "inchikey": "SBPBAQFWLVIOKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3", "smiles": "Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1"}, {"compound_id": 3260740, "pref_name": "1-[(2-ETHYLHEXYL)AMINO]-4-[(3-METHYLBUTYL)AMINO]ANTHRAQUINONE", "inchikey": "PYYYAKHJCLDAGG-UHFFFAOYSA-N", "inchi": "InChI=1/C27H36N2O2/c1-5-7-10-19(6-2)17-29-23-14-13-22(28-16-15-18(3)4)24-25(23)27(31)21-12-9-8-11-20(21)26(24)30/h8-9,11-14,18-19,28-29H,5-7,10,15-17H2,1-4H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NCCC(C)C)C13)NCC(CC)CCCC"}, {"compound_id": 3456768, "pref_name": "2-NAPHTHALDEHYDE", "inchikey": "PJKVFARRVXDXAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H", "smiles": "O=Cc1ccc2ccccc2c1"}, {"compound_id": 3194875, "pref_name": "METHYL 5-(ACETYLAMINO)-2-METHOXY-4-NITROBENZOATE", "inchikey": "HEOLZRXLDUVPQK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O6/c1-6(14)12-8-4-7(11(15)19-3)10(18-2)5-9(8)13(16)17/h4-5H,1-3H3,(H,12,14)", "smiles": "O=C(OC)C1=CC(NC(=O)C)=C(C=C1OC)[N+](=O)[O-]"}, {"compound_id": 3253019, "pref_name": "3,3'-DIMETHYL-4,4'-DIPHENYLENE DIISOCYANATE", "inchikey": "ICLCCFKUSALICQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3", "smiles": "Cc1cc(ccc1N=C=O)-c1ccc(N=C=O)c(C)c1"}, {"compound_id": 3222991, "pref_name": "1-METHOXY-2-[(1-METHOXYPROPAN-2-YL)OXY]PROPANE", "inchikey": "FWZJTQPVXZIABW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O3/c1-7(5-9-3)11-8(2)6-10-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1", "smiles": "COCC(C)OC(C)COC"}, {"compound_id": 3203059, "pref_name": "CHLORPROMAZINE, N-DESMETHYL", "inchikey": "YHFXGBOUSIKGMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN2S/c1-18-9-4-10-19-13-5-2-3-6-15(13)20-16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3", "smiles": "CNCCCN1c2ccccc2Sc2ccc(cc12)Cl"}, {"compound_id": 3197956, "pref_name": "1-DECYL 6-OCTYL 2,4,4-TRIMETHYLADIPATE", "inchikey": "UJWASZQDZMOHER-UHFFFAOYSA-N", "inchi": "InChI=1/C27H52O4/c1-6-8-10-12-14-15-17-19-21-31-26(29)24(3)22-27(4,5)23-25(28)30-20-18-16-13-11-9-7-2/h24H,6-23H2,1-5H3", "smiles": "O=C(OCCCCCCCC)CC(C)(C)CC(C(=O)OCCCCCCCCCC)C"}, {"compound_id": 3223784, "pref_name": "1-PROPANONE, 1-(2-HYDROXYPHENYL)-3-PHENYL-", "inchikey": "JCPGMXJLFWGRMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2", "smiles": "Oc1c(cccc1)C(=O)CCc1ccccc1"}, {"compound_id": 3222338, "pref_name": "2-BROMO-N,N-DIMETHYLBUTYRAMIDE", "inchikey": "NNWWOIPEHSLORU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12BrNO/c1-4-5(7)6(9)8(2)3/h5H,4H2,1-3H3", "smiles": "O=C(N(C)C)C(Br)CC"}, {"compound_id": 3205136, "pref_name": "TRIAZOXIDE", "inchikey": "IQGKIPDJXCAMSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H", "smiles": "[O-][n+]1nc(nc2ccc(Cl)cc12)-n1ccnc1"}, {"compound_id": 3451782, "pref_name": "1-(5,7-DICHLORO-1,3-BENZOXAZOL-2-YL)-3-(3,4-DICHLOROPHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE", "inchikey": "XAOOPFQVKSYDTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H7Cl4N3O2/c18-10-4-13(21)16-14(5-10)22-17(26-16)24-6-9(7-25)15(23-24)8-1-2-11(19)12(20)3-8/h1-7H", "smiles": "Clc1cc(Cl)c2oc(nc2c1)n3cc(C=O)c(n3)c4ccc(Cl)c(Cl)c4"}, {"compound_id": 3450838, "pref_name": "2-TERT-BUTYL-4-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)THIAZOLE-5-CARBOXAMIDE", "inchikey": "SOOYDCRWHBZVRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13F3N4OS2/c1-5-6(21-8(16-5)11(2,3)4)7(20)17-10-19-18-9(22-10)12(13,14)15/h1-4H3,(H,17,19,20)", "smiles": "Cc1nc(sc1C(=O)Nc2nnc(s2)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3435629, "pref_name": "3-{[[BIS-(2-ETHOXY-ETHOXY)-PHOSPHORYL]-(2-FLUORO-PHENYL)-METHYL]-AMINO}-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID ETHYL ESTER", "inchikey": "ORKGNDHMUNWPTD-DYTRJAOYSA-N", "inchi": "InChI=1S/C22H32FN2O7PS/c1-5-28-12-14-31-33(27,32-15-13-29-6-2)20(17-10-8-9-11-19(17)23)25-21(34-4)18(16-24)22(26)30-7-3/h8-11,20,25H,5-7,12-15H2,1-4H3/b21-18+", "smiles": "CCOCCOP(=O)(OCCOCC)C(N\\C(=C(\\C#N)/C(=O)OCC)\\SC)c1ccccc1F"}, {"compound_id": 3444773, "pref_name": "2-(3-(5-METHYL-3-PHENYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)-N-PHENETHYLACETAMIDE", "inchikey": "LDEUJSBJGKLHON-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N5O2/c1-18-16-21(20-10-6-3-7-11-20)26-29(18)22-12-13-24(31)28(27-22)17-23(30)25-15-14-19-8-4-2-5-9-19/h2-13,16H,14-15,17H2,1H3,(H,25,30)", "smiles": "Cc1cc(nn1C2=NN(CC(=O)NCCc3ccccc3)C(=O)C=C2)c4ccccc4"}, {"compound_id": 3201147, "pref_name": "4,14,15,16,20-PENTAHYDROXY-4,9-EPOXYCEVAN-3-YL 3,4-DIMETHOXYBENZOATE (VERATROYLZYGADENINE)", "inchikey": "LQZYJVWXEFXUJG-QWOBAWLGSA-N", "inchi": "InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20?,21?,24?,25?,26-,27-,28?,29+,30-,32-,33?,34+,35-,36-/m0/s1", "smiles": "C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@@]7(O6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O"}, {"compound_id": 3250255, "pref_name": "1,3-BIS(BENZOTHIAZOL-2-YLTHIOMETHYL)UREA", "inchikey": "WYHIYIVTCWNVCW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N4OS4/c22-15(18-9-23-16-20-11-5-1-3-7-13(11)25-16)19-10-24-17-21-12-6-2-4-8-14(12)26-17/h1-8H,9-10H2,(H2,18,19,22)", "smiles": "O=C(NCSC1=NC=2C=CC=CC2S1)NCSC3=NC=4C=CC=CC4S3"}, {"compound_id": 3223071, "pref_name": "PROPYL THIOACETATE", "inchikey": "SBWFWBJCYMBZEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3", "smiles": "CCCSC(=O)C"}, {"compound_id": 3192879, "pref_name": "1,3-PROPANEDIONE, 1-(4-METHOXY-5-BENZOFURANYL)-3-PHENYL-", "inchikey": "XTLSKKJNOIMMBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3", "smiles": "COc1c(ccc2occc12)C(=O)CC(=O)c1ccccc1"}, {"compound_id": 3256763, "pref_name": "2-METHYL-2-PROPYLPROPANE-1,3-DIYL DINICOTINATE", "inchikey": "XVBCWIBXVAJLPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O4/c1-3-8-19(2,13-24-17(22)15-6-4-9-20-11-15)14-25-18(23)16-7-5-10-21-12-16/h4-7,9-12H,3,8,13-14H2,1-2H3", "smiles": "CCCC(C)(COC(=O)c1cnccc1)COC(=O)c1cccnc1"}, {"compound_id": 3258240, "pref_name": "3-(1,1-DIMETHYLETHYL)-5-[[[(4-METHYLPHENYL)SULPHONYL]OXY]METHYL]OXAZOLIDIN-2-ONE", "inchikey": "AMLLKTNBWNUPMG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21NO5S/c1-11-5-7-13(8-6-11)22(18,19)20-10-12-9-16(14(17)21-12)15(2,3)4/h5-8,12H,9-10H2,1-4H3", "smiles": "O=C1OC(COS(=O)(=O)C2=CC=C(C=C2)C)CN1C(C)(C)C"}, {"compound_id": 3202030, "pref_name": "4-(BENZYLOXYL)PHENOL", "inchikey": "VYQNWZOUAUKGHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2", "smiles": "Oc1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3437966, "pref_name": "PROPYL 3-(2,4-DIMETHOXYPHENYL)-2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)ACRYLATE", "inchikey": "IHMSIUVHOIVXPC-KOEQRZSOSA-N", "inchi": "InChI=1S/C30H29NO7S/c1-4-15-37-29(33)25(17-21-9-14-24(35-2)18-26(21)36-3)20-7-12-23(13-8-20)38-22-10-5-19(6-11-22)16-27-28(32)31-30(34)39-27/h5-14,17-18,27H,4,15-16H2,1-3H3,(H,31,32,34)/b25-17+", "smiles": "CCCOC(=O)\\C(=C\\c1ccc(OC)cc1OC)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3436412, "pref_name": "(R)-ETHYL 5-AMINO-4-(3-METHOXYPHENYL)-2-METHYL-4,6,7,8-TETRAHYDROCYCLOPENTA[E]PYRANO[2,3-B]PYRIDINE-3-CARBOXYLATE", "inchikey": "CELUBGDHQLHVFE-SFHVURJKSA-N", "inchi": "InChI=1S/C22H24N2O4/c1-4-27-22(25)17-12(2)28-21-19(20(23)15-9-6-10-16(15)24-21)18(17)13-7-5-8-14(11-13)26-3/h5,7-8,11,18H,4,6,9-10H2,1-3H3,(H2,23,24)/t18-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCc3c(N)c2[C@H]1c4cccc(OC)c4"}, {"compound_id": 3441091, "pref_name": "5-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)OXAZOLE", "inchikey": "IRHOJBUSHCWTOA-VMPITWQZSA-N", "inchi": "InChI=1S/C8H10N4O3/c13-12(14)5-8-10-1-2-11(8)4-7-3-9-6-15-7/h3,5-6,10H,1-2,4H2/b8-5+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ocnc2"}, {"compound_id": 3259862, "pref_name": "PHOSPHINE, DICYCLOHEXYL-", "inchikey": "HDULBKVLSJEMGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2", "smiles": "C1CCC(CC1)PC1CCCCC1"}, {"compound_id": 3207520, "pref_name": "ANETHOLE", "inchikey": "RUVINXPYWBROJD-ONEGZZNKSA-N", "inchi": "InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3", "smiles": "COC1=CC=C(C=CC)C=C1"}, {"compound_id": 3458061, "pref_name": "3-{[2'-(5-METHYL-1,3,4-OXADIAZOL-2-YL)BIPHENYL-4-YL]METHYL}-1,3-THIAZOLIDINE-2,4-DIONE", "inchikey": "ZSFMHADTFYRUOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O3S/c1-12-20-21-18(25-12)16-5-3-2-4-15(16)14-8-6-13(7-9-14)10-22-17(23)11-26-19(22)24/h2-9H,10-11H2,1H3", "smiles": "Cc1oc(nn1)c2ccccc2c3ccc(CN4C(=O)CSC4=O)cc3"}, {"compound_id": 3204919, "pref_name": "ETHYL (E)-3-(1,3-BENZODIOXOL-5-YL)ACRYLATE", "inchikey": "PTMOFMXIIKUMTA-GQCTYLIASA-N", "inchi": "InChI=1/C12H12O4/c1-2-14-12(13)6-4-9-3-5-10-11(7-9)16-8-15-10/h3-7H,2,8H2,1H3", "smiles": "O=C(OCC)C=CC1=CC=C2OCOC2=C1"}, {"compound_id": 3197649, "pref_name": "MEXILETINE ACETATE", "inchikey": "DNSFMKGQWLZMOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-9-6-5-7-10(2)13(9)16-8-11(3)14-12(4)15/h5-7,11H,8H2,1-4H3,(H,14,15)", "smiles": "CC(COc1c(C)cccc1C)NC(C)=O"}, {"compound_id": 3225040, "pref_name": "1,1'-OXYBIS(2,4,6-TRINITROBENZENE)", "inchikey": "FMGQOJATXJFNGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4N6O13/c19-13(20)5-1-7(15(23)24)11(8(2-5)16(25)26)31-12-9(17(27)28)3-6(14(21)22)4-10(12)18(29)30/h1-4H", "smiles": "[O-][N+](=O)c1cc(c(Oc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3212057, "pref_name": "PHENOL, 2,6-DIBROMO-4-(1,1-DIMETHYLETHYL)- (9CI)", "inchikey": "RZYQECXFRLRRJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Br2O/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5,13H,1-3H3", "smiles": "CC(C)(C)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3218666, "pref_name": "2,9-BIS(P-METHOXYBENZYL)ANTHRA[2,1,9-DEF:6,5,10-D'E'F']DIISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE", "inchikey": "LQDAMBYDGRGJGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H26N2O6/c1-47-23-7-3-21(4-8-23)19-41-37(43)29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)20-22-5-9-24(48-2)10-6-22)18-14-28(34(27)36)26-12-16-30(38(41)44)35(29)33(25)26/h3-18H,19-20H2,1-2H3", "smiles": "COc1ccc(Cn2c(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)c2=O)c57)c(=O)n(Cc2ccc(OC)cc2)c6=O)cc1"}, {"compound_id": 3450324, "pref_name": "N-(BIPHENYL-2-YL)-2,4-DIMETHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "OHRLZOGNBHUCBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2OS/c1-12-17(22-13(2)19-12)18(21)20-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,20,21)", "smiles": "Cc1nc(C)c(s1)C(=O)Nc2ccccc2c3ccccc3"}, {"compound_id": 3237194, "pref_name": "4-NITROPHENYLGALACTOSIDE", "inchikey": "IFBHRQDFSNCLOZ-YBXAARCKSA-N", "inchi": "InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3220125, "pref_name": "1,2,3-TRIBROMO-2-METHYLPROPANE", "inchikey": "OIRQLILPXCJMIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Br3/c1-4(7,2-5)3-6/h2-3H2,1H3", "smiles": "CC(Br)(CBr)CBr"}, {"compound_id": 3445430, "pref_name": "3-BENZYLAMINOCARBONYLMETHYLOXY-4-BROMO-5-PHENYLFURAN-2(5H)-ONE", "inchikey": "BWXQNUWCXQDYRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16BrNO4/c20-16-17(14-9-5-2-6-10-14)25-19(23)18(16)24-12-15(22)21-11-13-7-3-1-4-8-13/h1-10,17H,11-12H2,(H,21,22)", "smiles": "BrC1=C(OCC(=O)NCc2ccccc2)C(=O)OC1c3ccccc3"}, {"compound_id": 3197691, "pref_name": "PYRROLNITRIN", "inchikey": "QJBZDBLBQWFTPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H", "smiles": "c1cc(c(c(c1)Cl)[N+](=O)[O-])c2c[nH]cc2Cl"}, {"compound_id": 3452193, "pref_name": "4-[4-(1-ACETYL-5-P-TOLYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL)-PHENYLAMINO]-CHROMEN-2-ONE", "inchikey": "ZTHVRUBPTHQYKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N3O3/c1-17-7-9-20(10-8-17)25-15-23(29-30(25)18(2)31)19-11-13-21(14-12-19)28-24-16-27(32)33-26-6-4-3-5-22(24)26/h3-14,16,25,28H,15H2,1-2H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(C)cc2)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3432189, "pref_name": "2-BENZYL-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE ", "inchikey": "OIADVGWFJUXPCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13NO2/c21-18-15-10-4-8-14-9-5-11-16(17(14)15)19(22)20(18)12-13-6-2-1-3-7-13/h1-11H,12H2", "smiles": "O=C1N(Cc2ccccc2)C(=O)c3cccc4cccc1c34"}, {"compound_id": 3224763, "pref_name": "PROPANEDIOIC ACID, [(4-METHOXYPHENYL)METHYLENE]-, DIETHYL ESTER", "inchikey": "KUBLMWHFTKNBHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O5/c1-4-19-14(16)13(15(17)20-5-2)10-11-6-8-12(18-3)9-7-11/h6-10H,4-5H2,1-3H3", "smiles": "CCOC(=O)C(=Cc1ccc(OC)cc1)C(=O)OCC"}, {"compound_id": 3208046, "pref_name": "2,4-CYCLOPENTADIEN-1-ONE, 2,3,4,5-TETRAPHENYL-", "inchikey": "PLGPSDNOLCVGSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H", "smiles": "O=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3456193, "pref_name": "4-CYANOPHENYL DIMETHYLCARBAMATE", "inchikey": "RVNOLYCJCKJRMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O2/c1-12(2)10(13)14-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3", "smiles": "CN(C)C(=O)Oc1ccc(cc1)C#N"}, {"compound_id": 3217899, "pref_name": "2,5,8,11,14,17,20,23,26,29,32-UNDECAOXATRITRIACONTANE", "inchikey": "PDEOEGJBHWWNIL-UHFFFAOYSA-N", "inchi": "InChI=1/C22H46O11/c1-23-3-5-25-7-9-27-11-13-29-15-17-31-19-21-33-22-20-32-18-16-30-14-12-28-10-8-26-6-4-24-2/h3-22H2,1-2H3", "smiles": "O(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC"}, {"compound_id": 3217721, "pref_name": "LIFIBRATE", "inchikey": "QDGIAPPCJRFVEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21Cl2NO4/c1-23-12-10-18(11-13-23)25-19(24)20(26-16-6-2-14(21)3-7-16)27-17-8-4-15(22)5-9-17/h2-9,18,20H,10-13H2,1H3", "smiles": "CN1CCC(CC1)OC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1"}, {"compound_id": 3449071, "pref_name": "2-(4-CHLORO-2-NITROBENZOYL)-5-PROPYLCYCLOHEXANE-1,3-DIONE", "inchikey": "WFHVKENIDCKMJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClNO5/c1-2-3-9-6-13(19)15(14(20)7-9)16(21)11-5-4-10(17)8-12(11)18(22)23/h4-5,8-9,15H,2-3,6-7H2,1H3", "smiles": "CCCC1CC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C1"}, {"compound_id": 3225085, "pref_name": "3,6,9,12,15,18,21,24,27,30,33-UNDECAOXATETRATETRACONTAN-1-OL", "inchikey": "RXAFFGIGHRRHMW-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3208310, "pref_name": "TRIBUTYL(P-NITROBENZYL)PHOSPHONIUM BROMIDE", "inchikey": "GBUHQPJMZDIXGC-UHFFFAOYSA-M", "inchi": "InChI=1/C19H33NO2P.BrH/c1-4-7-14-23(15-8-5-2,16-9-6-3)17-18-10-12-19(13-11-18)20(21)22;/h10-13H,4-9,14-17H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].O=[N+]([O-])C1=CC=C(C=C1)C[P+](CCCC)(CCCC)CCCC"}, {"compound_id": 3457252, "pref_name": "4-CHLORO-2-(2,6-DIFLUORO-BENZYLSULFANYL)-6-TRIFLUOROMETHYL-BENZOTHIAZOLE", "inchikey": "DNIFFJDWLQZOCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7ClF5NS2/c16-9-4-7(15(19,20)21)5-12-13(9)22-14(24-12)23-6-8-10(17)2-1-3-11(8)18/h1-5H,6H2", "smiles": "Fc1cccc(F)c1CSc2nc3c(Cl)cc(cc3s2)C(F)(F)F"}, {"compound_id": 3227072, "pref_name": "7-(DIETHYLAMINO)-4-(TRIFLUOROMETHYL)-2-BENZOPYRONE", "inchikey": "UIMOXRDVWDLOHW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3", "smiles": "O=C1OC=2C=C(C=CC2C(=C1)C(F)(F)F)N(CC)CC"}, {"compound_id": 3435112, "pref_name": "(R)-1-((10-BROMO-2,3,6-TRIMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "RNNBDAKCKQWNEE-HSZRJFAPSA-N", "inchi": "InChI=1S/C27H33BrN2O4/c1-6-29(7-2)27(31)23-9-8-12-30(23)16-22-18-11-10-17(32-3)13-19(18)20-14-24(33-4)25(34-5)15-21(20)26(22)28/h10-11,13-15,23H,6-9,12,16H2,1-5H3/t23-/m1/s1", "smiles": "CCN(CC)C(=O)[C@H]1CCCN1Cc2c(Br)c3cc(OC)c(OC)cc3c4cc(OC)ccc24"}, {"compound_id": 3446370, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(3''-HYDROXY)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "BJFXXKPNQOUANE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20N2O/c30-22-15-9-14-21(18-22)29-26(20-12-5-2-6-13-20)27(29)23-16-7-8-17-24(23)28-25(27)19-10-3-1-4-11-19/h1-18,26,30H", "smiles": "Oc1cccc(c1)N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3451591, "pref_name": "1-((4-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)-1-HYDROXYCYCLOHEXYL)METHYL)-3-MESITYLUREA", "inchikey": "PLDIBZUVBQUQEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H36BrClN2O3/c1-20-14-21(2)29(22(3)15-20)35-30(36)34-19-31(37)12-10-23(11-13-31)16-25-17-26(32)6-9-28(25)38-18-24-4-7-27(33)8-5-24/h4-9,14-15,17,23,37H,10-13,16,18-19H2,1-3H3,(H2,34,35,36)", "smiles": "Cc1cc(C)c(NC(=O)NCC2(O)CCC(Cc3cc(Br)ccc3OCc4ccc(Cl)cc4)CC2)c(C)c1"}, {"compound_id": 3430017, "pref_name": "1-(2-CHLORO-3-ETHOXY-6-FLUOROPHENETHYL)-3-(5-CHLOROPYRIDIN-2-YL)THIOUREA ", "inchikey": "NIINQTIUVDCATJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16Cl2FN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)", "smiles": "CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1Cl"}, {"compound_id": 3239521, "pref_name": "RESORCINOMYCIN B", "inchikey": "SYZOREHQSLMKDW-NSHDSACASA-N", "inchi": "InChI=1S/C13H18N4O5/c1-2-7-8(18)3-6(4-9(7)19)11(17-13(14)15)12(22)16-5-10(20)21/h3-4,11,18-19H,2,5H2,1H3,(H,16,22)(H,20,21)(H4,14,15,17)/t11-/m0/s1", "smiles": "CCc1c(cc(cc1O)[C@@H](C(=O)NCC(=O)O)N=C(N)N)O"}, {"compound_id": 3196417, "pref_name": "SODIUM 5-(TERT-BUTYL)-2-[[4-[[4-(TERT-BUTYL)PHENYL]AMINO]-9,10-DIHYDRO-5,8-DIHYDROXY-9,10-DIOXOANTHRACEN-1-YL]AMINO]BENZENESULPHONATE", "inchikey": "LYQIEAINLLYXME-UHFFFAOYSA-M", "inchi": "InChI=1/C34H34N2O7S.Na/c1-33(2,3)18-7-10-20(11-8-18)35-22-13-14-23(36-21-12-9-19(34(4,5)6)17-26(21)44(41,42)43)28-27(22)31(39)29-24(37)15-16-25(38)30(29)32(28)40;/h7-17,35-38H,1-6H3,(H,41,42,43);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C(O)=CC=C(O)C2C(=O)C=3C(=CC=C(NC4=CC=C(C=C4)C(C)(C)C)C13)NC5=CC=C(C=C5S(=O)(=O)[O-])C(C)(C)C"}, {"compound_id": 2320431, "pref_name": "BAVISANT DIHYDROCHLORIDE", "inchikey": "BLFBQJUVAGIUBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O2.2ClH.H2O/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20;;;/h1-4,18H,5-15H2;2*1H;1H2", "smiles": "Cl.Cl.O.O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1"}, {"compound_id": 3441224, "pref_name": "5-(4-CHLOROPHENYL)-6-THIOXO-6,7-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "QHUKHGZTNJUBBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClN4OS/c12-6-1-3-7(4-2-6)16-10(17)8-5-13-15-9(8)14-11(16)18/h1-5H,(H2,13,14,15,18)", "smiles": "Clc1ccc(cc1)N2C(=S)Nc3[nH]ncc3C2=O"}, {"compound_id": 3224482, "pref_name": "PYRIDINE, 2,2'-METHYLENEBIS-", "inchikey": "JVYGSYTXAREMJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2/c1-3-7-12-10(5-1)9-11-6-2-4-8-13-11/h1-8H,9H2", "smiles": "C(c1ncccc1)c1ncccc1"}, {"compound_id": 3198381, "pref_name": "ACETIC ACID, OXO-, ETHYL ESTER", "inchikey": "DBPFRRFGLYGEJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O3/c1-2-7-4(6)3-5/h3H,2H2,1H3", "smiles": "CCOC(=O)C=O"}, {"compound_id": 3241858, "pref_name": "2,2,4-TRIMETHYLCYCLOPENTAN-1-ONE", "inchikey": "PJXIBUIXCXSNCM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c1-6-4-7(9)8(2,3)5-6/h6H,4-5H2,1-3H3", "smiles": "O=C1CC(C)CC1(C)C"}, {"compound_id": 3195384, "pref_name": "ETHYLENE BIS((DODECYLTHIO)ACETATE)", "inchikey": "ITOVYIDFTXLTHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H58O4S2/c1-3-5-7-9-11-13-15-17-19-21-25-35-27-29(31)33-23-24-34-30(32)28-36-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3", "smiles": "CCCCCCCCCCCCSCC(=O)OCCOC(=O)CSCCCCCCCCCCCC"}, {"compound_id": 3193739, "pref_name": "4-HYDROXYPHENYL 4-[(PROP-2-EN-1-YL)OXY]BENZOATE", "inchikey": "HZLFJRUGSYMIHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-2-11-19-14-7-3-12(4-8-14)16(18)20-15-9-5-13(17)6-10-15/h2-10,17H,1,11H2", "smiles": "Oc1ccc(OC(=O)c2ccc(OCC=C)cc2)cc1"}, {"compound_id": 3226859, "pref_name": "9-TETRADECENOIC ACID, (9Z)-", "inchikey": "YWWVWXASSLXJHU-WAYWQWQTSA-N", "inchi": "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-", "smiles": "CCCC/C=CCCCCCCCC(=O)O"}, {"compound_id": 3224714, "pref_name": "COBALTATE(3-), BIS[6-(AMINO-?N)-5-[2-[2-(HYDROXY-?O)-4-NITROPHENYL]DIAZENYL-?N1]-2-NAPHTHALENESULFONATO(3-)]-, SODIUM (1:3)", "inchikey": "MJNWERMHICVLPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4O6S/c17-13-5-1-9-7-11(27(24,25)26)3-4-12(9)16(13)19-18-14-6-2-10(20(22)23)8-15(14)21/h1-8,21H,17H2,(H,24,25,26)", "smiles": "[Na+].[Na+].[Na+].[Co+3].[NH-]c1ccc2cc(ccc2c1N=Nc3ccc(cc3[O-])[N+]([O-])=O)[S]([O-])(=O)=O.[NH-]c4ccc5cc(ccc5c4N=Nc6ccc(cc6[O-])[N+]([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3442703, "pref_name": "6-(2'-PHENYL-1H-INDOL-3'-YL)-2,4-DIHYDRAZINYLPYRIMIDIN-5-CARBONITRILE", "inchikey": "CWMOOMIZQYSAIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N8/c20-10-13-17(24-19(27-22)25-18(13)26-21)15-12-8-4-5-9-14(12)23-16(15)11-6-2-1-3-7-11/h1-9,23H,21-22H2,(H2,24,25,26,27)", "smiles": "NNc1nc(NN)c(C#N)c(n1)c2c([nH]c3ccccc23)c4ccccc4"}, {"compound_id": 3231695, "pref_name": "ETHYL M-TOLYLACETATE", "inchikey": "RVIWPVAVHHVQIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-3-13-11(12)8-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3", "smiles": "CCOC(=O)Cc1cc(C)ccc1"}, {"compound_id": 3446464, "pref_name": "2-AMINO-4-(2,6-DICHLOROQUINOLIN-3-YL)-6-[(4-METHYLPHENYL)SULFANYL]PYRIDINE-3,5-DICARBONITRILE", "inchikey": "PWDKUKKNVNMQEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13Cl2N5S/c1-12-2-5-15(6-3-12)31-23-18(11-27)20(17(10-26)22(28)30-23)16-9-13-8-14(24)4-7-19(13)29-21(16)25/h2-9H,1H3,(H2,28,30)", "smiles": "Cc1ccc(Sc2nc(N)c(C#N)c(c3cc4cc(Cl)ccc4nc3Cl)c2C#N)cc1"}, {"compound_id": 2124690, "pref_name": "MITOMYCIN", "inchikey": "NWIBSHFKIJFRCO-WUDYKRTCSA-N", "inchi": "InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1", "smiles": "CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12"}, {"compound_id": 3236945, "pref_name": "SODIUM 3-[[4-[(4-ETHOXYPHENYL)AZO]-5-METHOXY-O-TOLYL]AZO]BENZENESULPHONATE", "inchikey": "AXKDHJTWNVRBHB-UHFFFAOYSA-M", "inchi": "InChI=1/C22H22N4O5S.Na/c1-4-31-18-10-8-16(9-11-18)23-26-21-12-15(2)20(14-22(21)30-3)25-24-17-6-5-7-19(13-17)32(27,28)29;/h5-14H,4H2,1-3H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC=2C=C(OC)C(N=NC3=CC=C(OCC)C=C3)=CC2C)C1"}, {"compound_id": 3459338, "pref_name": "6-((1-(2,4-DIFLUOROPHENYL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-6H-INDOLO[2,3-B]QUINOXALINE", "inchikey": "HIVGHCMTLBGQIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14F2N6/c24-14-9-10-21(17(25)11-14)31-13-15(28-29-31)12-30-20-8-4-1-5-16(20)22-23(30)27-19-7-3-2-6-18(19)26-22/h1-11,13H,12H2", "smiles": "Fc1ccc(c(F)c1)n2cc(Cn3c4ccccc4c5nc6ccccc6nc35)nn2"}, {"compound_id": 3445831, "pref_name": "N-[1-(PHENYL)PROPENYLIDINE]-4-FLUOROBENZOHYDRAZIDE", "inchikey": "WOZIOOGQXUFZLT-OBGWFSINSA-N", "inchi": "InChI=1S/C16H15FN2O/c1-2-15(12-6-4-3-5-7-12)18-19-16(20)13-8-10-14(17)11-9-13/h3-11H,2H2,1H3,(H,19,20)/b18-15+", "smiles": "CC\\C(=N/NC(=O)c1ccc(F)cc1)\\c2ccccc2"}, {"compound_id": 3433731, "pref_name": "DODECYLACETATE", "inchikey": "VZWGRQBCURJOMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)C"}, {"compound_id": 3433733, "pref_name": "TETRADECYLACETATE", "inchikey": "IOUUIFSIQMVYKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOC(=O)C"}, {"compound_id": 3233404, "pref_name": "1-FLUORODECANE", "inchikey": "LHLRHWJTTUCDQA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21F/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3", "smiles": "FCCCCCCCCCC"}, {"compound_id": 3123006, "pref_name": "ADMILPARANT", "inchikey": "UEUNDURNLYLSNB-HOTGVXAUSA-N", "inchi": "InChI=1S/C22H31N5O5/c1-5-11-26(3)22(30)31-13-18-20(24-25-27(18)4)17-9-10-19(14(2)23-17)32-16-8-6-7-15(12-16)21(28)29/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,28,29)/t15-,16-/m0/s1", "smiles": "CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C"}, {"compound_id": 3447843, "pref_name": "1-CYCLOPROPYL-3-(HYDROXY(4-((2-METHOXYETHOXY)METHOXY)PHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "JKPRSRXQLHPRHY-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H21NO6/c1-23-8-9-24-11-25-14-6-2-12(3-7-14)17(21)16-15(20)10-19(18(16)22)13-4-5-13/h2-3,6-7,13,21H,4-5,8-11H2,1H3/b17-16-", "smiles": "COCCOCOc1ccc(cc1)\\C(=C\\2/C(=O)CN(C3CC3)C2=O)\\O"}, {"compound_id": 3428878, "pref_name": "6-(3-FLUOROPHENYL)-5-(4-(METHYLSULFONYL)PHENYL)-2-(TRIFLUOROMETHYL)THIAZOLO[3,2-B][1,2,4]TRIAZOLE ", "inchikey": "URVFTJFHMOWIBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11F4N3O2S2/c1-29(26,27)13-7-5-10(6-8-13)15-14(11-3-2-4-12(19)9-11)25-17(28-15)23-16(24-25)18(20,21)22/h2-9H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2sc3nc(nn3c2c4cccc(F)c4)C(F)(F)F"}, {"compound_id": 2320955, "pref_name": "MIDAZOLAM MALEATE", "inchikey": "XYGVIBXOJOOCFR-BTJKTKAUSA-N", "inchi": "InChI=1S/C18H13ClFN3.C4H4O4/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3457602, "pref_name": "ACONITANE-3,8,13,14,15-PENTOL,4-(METHOXYMETHYL)-20-METHYL-1,6,16-TRIMETHOXY-14-BENZOATE,HYDROBROMIDE(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)", "inchikey": "HLUKKMODMMCDMM-QMMPAESRSA-N", "inchi": "InChI=1S/C31H43NO10.BrH/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30;/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3;1H/t16-,17-,18+,19-,20-,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-;/m1./s1", "smiles": "Br.COC[C@]12CN(C)C3[C@H]4[C@H](OC)[C@H]1[C@@]3([C@H](C[C@H]2O)OC)[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@]4(O)[C@H]5[C@H]6OC(=O)c7ccccc7"}, {"compound_id": 3236307, "pref_name": "1-PROPANOL, 3-[3-(1-PIPERIDINYLMETHYL)PHENOXY]-", "inchikey": "JACPUZOKPSTMTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c17-10-5-11-18-15-7-4-6-14(12-15)13-16-8-2-1-3-9-16/h4,6-7,12,17H,1-3,5,8-11,13H2", "smiles": "C1CCN(CC1)Cc1cccc(c1)OCCCO"}, {"compound_id": 3240621, "pref_name": "TRIS(2-CHLOROISOPROPYL)PHOSPHATE (TCPP)", "inchikey": "KVMPUXDNESXNOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3", "smiles": "CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl"}, {"compound_id": 2126239, "pref_name": "CHOLINE ALFOSCERATE", "inchikey": "SUHOQUVVVLNYQR-MRVPVSSYSA-N", "inchi": "InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1", "smiles": "C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO"}, {"compound_id": 3429062, "pref_name": "(E)-1,3-DIFLUORO-5-(4-METHOXYSTYRYL)BENZENE ", "inchikey": "JXXRRHGSTQRHIL-NSCUHMNNSA-N", "inchi": "InChI=1S/C15H12F2O/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10H,1H3/b3-2+", "smiles": "COc1ccc(\\C=C\\c2cc(F)cc(F)c2)cc1"}, {"compound_id": 3446610, "pref_name": "N-ACETYL-N-(4-(4-CYANOPHENOXY)BENZYL)-3-ISOPROPYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "VBHWJAQJOKCKFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N4O3/c1-16(2)22-13-23(27(4)26-22)24(30)28(17(3)29)15-19-7-11-21(12-8-19)31-20-9-5-18(14-25)6-10-20/h5-13,16H,15H2,1-4H3", "smiles": "CC(C)c1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C)n(C)n1"}, {"compound_id": 3204636, "pref_name": "2-METHYLBENZO[F]QUINOLINE", "inchikey": "GDYIXQSZWGQBMB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11N/c1-10-8-13-12-5-3-2-4-11(12)6-7-14(13)15-9-10/h2-9H,1H3", "smiles": "N=1C=C(C=C2C1C=CC3=CC=CC=C32)C"}, {"compound_id": 3235628, "pref_name": "N-(2-METHYL-1-OXOALLYL)METHACRYLAMIDE", "inchikey": "ABGYXXMZWPKYAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c1-5(2)7(10)9-8(11)6(3)4/h1,3H2,2,4H3,(H,9,10,11)", "smiles": "CC(=C)C(=O)NC(=O)C(=C)C"}, {"compound_id": 3234976, "pref_name": "PHENOL, 4,4'-(1-METHYLETHYLIDENE)BIS[2-(2-PROPENYL)-", "inchikey": "WOCGGVRGNIEDSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24O2/c1-5-7-15-13-17(9-11-19(15)22)21(3,4)18-10-12-20(23)16(14-18)8-6-2/h5-6,9-14,22-23H,1-2,7-8H2,3-4H3", "smiles": "CC(C)(c1ccc(O)c(CC=C)c1)c1ccc(O)c(CC=C)c1"}, {"compound_id": 3442339, "pref_name": "OBLONGANOSIDE J", "inchikey": "OOALYLWGJHIEKK-XFCMFZKPSA-N", "inchi": "InChI=1S/C38H60O11/c1-20-9-14-38(32(44)49-31-29(43)28(42)27(41)22(17-39)47-31)16-15-35(4)21(30(38)37(20,6)45)7-8-24-33(2)12-11-25-34(3,19-46-26(18-40)48-25)23(33)10-13-36(24,35)5/h7,20,22-31,39-43,45H,8-19H2,1-6H3/t20-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31+,33+,34+,35-,36-,37-,38+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]6O[C@H](CO)OC[C@@]6(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O"}, {"compound_id": 3232847, "pref_name": "2,3-DIHYDRO-8-METHOXY-4H-1-BENZOTHIOPYRAN-4-ONE", "inchikey": "WJCTYFIAHVFXGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2S/c1-12-9-4-2-3-7-8(11)5-6-13-10(7)9/h2-4H,5-6H2,1H3", "smiles": "COc1c2SCCC(=O)c2ccc1"}, {"compound_id": 3207835, "pref_name": "3-THIOPHENEBUTANOL, 2,5-DIHYDRO-ALPHA,ALPHA-DIMETHYL-, 1,1-DIOXIDE", "inchikey": "OLQQKUGPGIOLIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3S/c1-10(2,11)6-3-4-9-5-7-14(12,13)8-9/h5,11H,3-4,6-8H2,1-2H3", "smiles": "CC(C)(O)CCCC1=CCS(=O)(=O)C1"}, {"compound_id": 3208289, "pref_name": "4-PENTENAL", "inchikey": "QUMSUJWRUHPEEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2", "smiles": "C=CCCC=O"}, {"compound_id": 3227621, "pref_name": "CARBONIC ACID, (1-METHYLETHYLIDENE)DI-4,1-PHENYLENE DI-2-PROPENYL ESTER", "inchikey": 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"inchikey": "PSRILCAZECMWDT-UHFFFAOYSA-N", "inchi": "InChI=1/C22H15N5O5/c28-22-19(12-16(26(29)30)13-20(22)27(31)32)24-25-21-17-9-5-4-6-14(17)10-11-18(21)23-15-7-2-1-3-8-15/h1-13,23,28H", "smiles": "O=[N+]([O-])C1=CC(N=NC2=C(C=CC=3C=CC=CC32)NC=4C=CC=CC4)=C(O)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3246338, "pref_name": "4-(ALLYLOXY)BENZOIC ACID", "inchikey": "DYDWKSVZHZNBLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h2-6H,1,7H2,(H,11,12)", "smiles": "OC(=O)c1ccc(OCC=C)cc1"}, {"compound_id": 3439225, "pref_name": "7-(4-DIMETHYLAMINO-6-{4-[(3-FLUORO-BENZYLIDENE)-AMINO]-PHENYLAMINO}-[1,3,5]TRIAZIN-2-YLOXY)-4-METHYL-CHROMEN-2-ONE", "inchikey": "HQVMTNZYJRWPEJ-OKCVXOCRSA-N", "inchi": "InChI=1S/C28H23FN6O3/c1-17-13-25(36)38-24-15-22(11-12-23(17)24)37-28-33-26(32-27(34-28)35(2)3)31-21-9-7-20(8-10-21)30-16-18-5-4-6-19(29)14-18/h4-16H,1-3H3,(H,31,32,33,34)/b30-16+", "smiles": "CN(C)c1nc(Nc2ccc(cc2)\\N=C\\c3cccc(F)c3)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n1"}, {"compound_id": 3239100, "pref_name": "4-METHYL-6-PHENYLPYRIDAZIN-3(2H)-ONE", "inchikey": "HNZITGUYCFHIMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O/c1-8-7-10(12-13-11(8)14)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)", "smiles": "Cc1cc(n[nH]c1=O)c1ccccc1"}, {"compound_id": 3246967, "pref_name": "DISODIUM 2,2'-(5,8-DIHYDROXY-9,10-DIOXOANTHRACENE-1,4-DIYLDIIMINO)BIS(5-METHYLBENZENESULPHONATE", "inchikey": "LERIXBKRKBHLHG-UHFFFAOYSA-L", "inchi": "InChI=1/C28H22N2O10S2.2Na/c1-13-3-5-15(21(11-13)41(35,36)37)29-17-7-8-18(30-16-6-4-14(2)12-22(16)42(38,39)40)24-23(17)27(33)25-19(31)9-10-20(32)26(25)28(24)34;;/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/rC28H20N2Na2O10S2/c1-13-3-5-15(21(11-13)43(37,38)41-31)29-17-7-8-18(30-16-6-4-14(2)12-22(16)44(39,40)42-32)24-23(17)27(35)25-19(33)9-10-20(34)26(25)28(24)36/h3-12,29-30,33-34H,1-2H3", "smiles": "Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)O[Na])c4C(=O)c5c(O)ccc(O)c5C(=O)c24)c(c1)S(=O)(=O)O[Na]"}, {"compound_id": 3205736, "pref_name": "3-[CYANO(2,4-DICHLOROPHENYL)METHYLENE]CARBAZAMIDINE", "inchikey": "CKIGTEMDGSRWLP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7Cl2N5/c10-5-1-2-6(7(11)3-5)8(4-12)15-16-9(13)14/h1-3H,(H4,13,14,16)", "smiles": "N#CC(=NNC(=N)N)C1=CC=C(Cl)C=C1Cl"}, {"compound_id": 2324606, "pref_name": "ISUZINAXIB HYDROCHLORIDE", "inchikey": "GMFJXGGAGPCRBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O.ClH/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15;/h3-7,9-12,21H,2,8H2,1H3;1H", "smiles": "CCCc1c(-c2ccccc2)nn(-c2ccccn2)c1O.Cl"}, {"compound_id": 3216203, "pref_name": "1-METHYL-1,2-ETHANEDIYL DIACRYLATE", "inchikey": "VFZKVQVQOMDJEG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O4/c1-4-8(10)12-6-7(3)13-9(11)5-2/h4-5,7H,1-2,6H2,3H3", "smiles": "O=C(OCC(OC(=O)C=C)C)C=C"}, {"compound_id": 3455161, "pref_name": "(6-SEC-BUTYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-ISOBUTYL-AMINE", "inchikey": "KMEDEUPGXWBELA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24NO2PS/c1-5-12(4)13-6-7-15-14(8-13)10-17-19(20,18-15)16-9-11(2)3/h6-8,11-12H,5,9-10H2,1-4H3,(H,16,20)", "smiles": "CCC(C)c1ccc2OP(=S)(NCC(C)C)OCc2c1"}, {"compound_id": 3243836, "pref_name": "M-HYDROXYBENZONITRILE", "inchikey": "SGHBRHKBCLLVCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H", "smiles": "Oc1cc(ccc1)C#N"}, {"compound_id": 3258942, "pref_name": "TRIFLUOROIODOETHYLENE", "inchikey": "PZVZTKFRZJMHEM-UHFFFAOYSA-N", "inchi": "InChI=1/C2F3I/c3-1(4)2(5)6", "smiles": "FC(F)=C(F)I"}, {"compound_id": 3445336, "pref_name": "2-(2-((3-FLUOROPHENOXY)METHYL)-3-METHYLBENZOFURAN-4-YLOXY)-N-(PYRIDIN-3-YLMETHYL)ETHANAMINE", "inchikey": "XGKNZESNESNCFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23FN2O3/c1-17-23(16-29-20-7-2-6-19(25)13-20)30-22-9-3-8-21(24(17)22)28-12-11-27-15-18-5-4-10-26-14-18/h2-10,13-14,27H,11-12,15-16H2,1H3", "smiles": "Cc1c(COc2cccc(F)c2)oc3cccc(OCCNCc4cccnc4)c13"}, {"compound_id": 3224617, "pref_name": "4-[[4-[(4-HYDROXY-3-METHYLPHENYL)AZO]PHENYL]AZO]-M-CRESOL", "inchikey": "JCQDQWMRANMFIK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N4O2/c1-13-12-18(25)8-9-19(13)24-22-16-5-3-15(4-6-16)21-23-17-7-10-20(26)14(2)11-17/h3-12,25-26H,1-2H3", "smiles": "OC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(O)C(=C3)C)C=C2)C(=C1)C"}, {"compound_id": 3210653, "pref_name": "BENZYLDIMETHYLOCTYLAMMONIUM BROMIDE", "inchikey": "JBJPHJWPSMUIJR-UHFFFAOYSA-M", "inchi": "InChI=1/C17H30N.BrH/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17;/h9-11,13-14H,4-8,12,15-16H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].CCCCCCCC[N+](C)(C)Cc1ccccc1"}, {"compound_id": 3202545, "pref_name": "ETHYL N-FORMYL-N-BENZYLGLYCINATE", "inchikey": "IEWAWTZSMBMRPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-2-16-12(15)9-13(10-14)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3", "smiles": "CCOC(=O)CN(Cc1ccccc1)C=O"}, {"compound_id": 3439285, "pref_name": "1-(2,4-DICHLOROPHENYL)-3-(2,5-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "QLHWETXARWYHOL-XVNBXDOJSA-N", "inchi": "InChI=1S/C17H14Cl2O3/c1-21-13-5-8-17(22-2)11(9-13)3-7-16(20)14-6-4-12(18)10-15(14)19/h3-10H,1-2H3/b7-3+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2ccc(Cl)cc2Cl)c1"}, {"compound_id": 3255927, "pref_name": "2-PHENOXYPROPIONYL CHLORIDE", "inchikey": "BDSSZTXPZHIYHM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9ClO2/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3", "smiles": "O=C(Cl)C(OC=1C=CC=CC1)C"}, {"compound_id": 3447598, "pref_name": "2-HEPTYL-6,7-DIHYDRO-3-METHYL-4H-PYRROLE[2,1-B]-[1.3]OXAZINE-4,8(8AH)-DIONE 8-OXIME", "inchikey": "SWUOMOKIAMYJDN-FOWTUZBSSA-N", "inchi": "InChI=1S/C15H24N2O3/c1-3-4-5-6-7-8-13-11(2)14(18)17-10-9-12(16-19)15(17)20-13/h15,19H,3-10H2,1-2H3/b16-12+", "smiles": "CCCCCCCC1=C(C)C(=O)N2CC\\C(=N/O)\\C2O1"}, {"compound_id": 2322287, "pref_name": "MAGNESIUM SULFATE ANHYDROUS", "inchikey": "CSNNHWWHGAXBCP-UHFFFAOYSA-L", "inchi": "InChI=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "smiles": "O=S(=O)([O-])[O-].[Mg+2]"}, {"compound_id": 3439665, "pref_name": "5-[1-(2-OXO-2-PHENYLETHYL)-2-PHENYL-1H-INDOL-3-YLMETHYLENE]-PYRIMIDINE-2,4,6-TRIONE", "inchikey": "OUBYWOKAEMSWDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19N3O4/c31-23(17-9-3-1-4-10-17)16-30-22-14-8-7-13-19(22)20(24(30)18-11-5-2-6-12-18)15-21-25(32)28-27(34)29-26(21)33/h1-15H,16H2,(H2,28,29,32,33,34)", "smiles": "O=C(Cn1c(c(C=C2C(=O)NC(=O)NC2=O)c3ccccc13)c4ccccc4)c5ccccc5"}, {"compound_id": 3210485, "pref_name": "CAPROLACTAM", "inchikey": "JBKVHLHDHHXQEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)", "smiles": "O=C1CCCCCN1"}, {"compound_id": 3235477, "pref_name": "METHYL 4-[1-[[[5-[[4-[2,4-BIS(TERT-PENTYL)PHENOXY]-1-OXOBUTYL]AMINO]-2-CHLOROPHENYL]AMINO]CARBONYL]-3,3-DIMETHYL-2-OXOBUTOXY]BENZOATE", "inchikey": "VXCZXLZDXHEWHD-UHFFFAOYSA-N", "inchi": "InChI=1/C41H53ClN2O7/c1-11-40(6,7)27-17-22-33(30(24-27)41(8,9)12-2)50-23-13-14-34(45)43-28-18-21-31(42)32(25-28)44-37(47)35(36(46)39(3,4)5)51-29-19-15-26(16-20-29)38(48)49-10/h15-22,24-25,35H,11-14,23H2,1-10H3,(H,43,45)(H,44,47)", "smiles": "O=C(OC)C1=CC=C(OC(C(=O)NC2=CC(=CC=C2Cl)NC(=O)CCCOC3=CC=C(C=C3C(C)(C)CC)C(C)(C)CC)C(=O)C(C)(C)C)C=C1"}, {"compound_id": 3234498, "pref_name": "1-METHYL-2-PHENYLBENZIMIDAZOLE", "inchikey": "POSRBSJJCMKQNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2/c1-16-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-10H,1H3", "smiles": "Cn1c2c(cccc2)nc1c1ccccc1"}, {"compound_id": 3218134, "pref_name": "SODIUM 2-[4-HYDROXY-3-[[2-HYDROXY-3-[(PHENYLAMINO)CARBONYL]-1-NAPHTHYL]AZO]BENZOYL]BENZOATE", "inchikey": "FRHKKNJAEQOFMS-UHFFFAOYSA-M", "inchi": "InChI=1/C31H21N3O6.Na/c35-26-15-14-19(28(36)22-12-6-7-13-23(22)31(39)40)17-25(26)33-34-27-21-11-5-4-8-18(21)16-24(29(27)37)30(38)32-20-9-2-1-3-10-20;/h1-17,35,37H,(H,32,38)(H,39,40);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=CC1C(=O)C2=CC=C(O)C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC=5C=CC=CC5)=C2"}, {"compound_id": 3254216, "pref_name": "3-(2-PROPYNYLOXY)PROPANE-1,2-DIOL", "inchikey": "WZGADLPIFFITSG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O3/c1-2-3-9-5-6(8)4-7/h1,6-8H,3-5H2", "smiles": "C#CCOCC(O)CO"}, {"compound_id": 3234788, "pref_name": "PERFLUORO DIMETHYLETHYLPENTANE", "inchikey": "GEXSLRJJTOFEMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F20/c10-1(4(13,14)9(27,28)29,2(11,5(15,16)17)6(18,19)20)3(12,7(21,22)23)8(24,25)26", "smiles": "FC(F)(F)C(F)(F)C(F)(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3199530, "pref_name": "PENTACARBOXYLIC PORPHYRIN", "inchikey": "YDYIPLSPVWGSRD-SHCVBCGISA-N", "inchi": "InChI=1S/C37H38N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h13-16,39,41H,4-12H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b25-13-,26-13?,27-14-,28-14?,29-15?,30-16?,31-15-,32-16-", "smiles": "Cc1c(CCC(O)=O)c2[nH]c1cc3nc(cc4nc(cc5[nH]c(c2)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C"}, {"compound_id": 3198981, "pref_name": "1-AMINO-5-HYDROXY-4-[(1-METHYLPROPYL)AMINO]-8-NITROANTHRAQUINONE", "inchikey": "WQNHLAKNRJAPAL-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17N3O5/c1-3-8(2)20-10-5-4-9(19)13-14(10)18(24)16-12(22)7-6-11(21(25)26)15(16)17(13)23/h4-8,20,22H,3,19H2,1-2H3", "smiles": "O=C1C=2C(O)=CC=C(C2C(=O)C=3C(N)=CC=C(NC(C)CC)C13)[N+](=O)[O-]"}, {"compound_id": 3234551, "pref_name": "4-(TRIFLUOROMETHYL)-7-[2,5-BIS(TRIFLUOROMETHYL)BENZYLOXY]COUMARIN", "inchikey": "PCBGILKQGDYJAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H9F9O3/c20-17(21,22)10-1-4-13(18(23,24)25)9(5-10)8-30-11-2-3-12-14(19(26,27)28)7-16(29)31-15(12)6-11/h1-7H,8H2", "smiles": "c1cc(c(cc1C(F)(F)F)COc1ccc2c(cc(=O)oc2c1)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3231073, "pref_name": "(5-METHYL-3-(MORPHOLINOMETHYL)-2,3-DIHYDRO-[1,4]OXAZINO[2,3,4-HI]INDOL-6-YL)(NAPHTHALEN-1-YL)METHANONE", "inchikey": "HQVHOQAKMCMIIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3", "smiles": "Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OCC(CN4CCOCC4)n1c23"}, {"compound_id": 3259843, "pref_name": "ACETAMIDE, 2-PHENOXY-", "inchikey": "AOPRXJXHLWYPQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)", "smiles": "NC(=O)COc1ccccc1"}, {"compound_id": 3212400, "pref_name": "BENZENETHIOL", "inchikey": "RMVRSNDYEFQCLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H", "smiles": "Sc1ccccc1"}, {"compound_id": 3261586, "pref_name": "REBAUDIOSIDE M", "inchikey": "GSGVXNMGMKBGQU-PHESRWQRSA-N", "inchi": "InChI=1S/C56H90O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h20-51,57-76H,1,4-18H2,2-3H3/t20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,53-,54-,55-,56+/m1/s1", "smiles": "C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3231052, "pref_name": "HYSTERIN", "inchikey": "PZYPCUKIIHXLCC-TXYIGXEZSA-N", "inchi": "InChI=1S/C17H24O5/c1-9-12-5-4-11(8-18)13-6-7-14(21-10(2)19)17(13,3)15(12)22-16(9)20/h11-15,18H,1,4-8H2,2-3H3/t11-,12+,13+,14+,15-,17+/m1/s1", "smiles": "CC(=O)O[C@H]1CC[C@@H]2[C@@]1([C@H]3[C@@H](CC[C@@H]2CO)C(=C)C(=O)O3)C"}, {"compound_id": 3435784, "pref_name": "ETHYL 2-(3-(2-(4-((1-BENZYL-1H-IMIDAZOL-4-YL)METHYL)PHENYL)ACETAMIDO)-5-(4-ETHYLBENZYL)PHENYLAMINO)-2-OXOACETATE", "inchikey": "LYVHYPPVOHEVTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H38N4O4/c1-3-27-10-12-28(13-11-27)18-32-20-33(23-34(21-32)41-37(44)38(45)46-4-2)40-36(43)22-30-16-14-29(15-17-30)19-35-25-42(26-39-35)24-31-8-6-5-7-9-31/h5-17,20-21,23,25-26H,3-4,18-19,22,24H2,1-2H3,(H,40,43)(H,41,44)", "smiles": "CCOC(=O)C(=O)Nc1cc(Cc2ccc(CC)cc2)cc(NC(=O)Cc3ccc(Cc4cn(Cc5ccccc5)cn4)cc3)c1"}, {"compound_id": 3207143, "pref_name": "FUSICOCCIN", "inchikey": "KXTYBXCEQOANSX-HPVXDZOISA-N", "inchi": "InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1", "smiles": "C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)C=C3[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O"}, {"compound_id": 3243811, "pref_name": "PIPERIDINE, 1-ACETYL-", "inchikey": "KDISMIMTGUMORD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3", "smiles": "CC(=O)N1CCCCC1"}, {"compound_id": 3254940, "pref_name": "BUTANOIC ACID, ETHENYL ESTER", "inchikey": "MEGHWIAOTJPCHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h4H,2-3,5H2,1H3", "smiles": "CCCC(=O)OC=C"}, {"compound_id": 3201465, "pref_name": "4,8,12,16-TETRAMETHYLHEPTADECAN-4-OLIDE", "inchikey": "LGWNRNDWDZHUNP-UHFFFAOYSA-N", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC(O1)=O"}, {"compound_id": 3254667, "pref_name": "N,N'-BIS(PHENYLMETHYL)BENZENE-1,4-DIAMINE", "inchikey": "TWWSZCBSGNBEKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2/c1-3-7-17(8-4-1)15-21-19-11-13-20(14-12-19)22-16-18-9-5-2-6-10-18/h1-14,21-22H,15-16H2", "smiles": "C(Nc1ccc(NCc2ccccc2)cc1)c1ccccc1"}, {"compound_id": 3246961, "pref_name": "2-METHYL-4-OXO-4H-PYRAN-3-YL 2-METHYLBUTYRATE", "inchikey": "DRUUYVATBOFOMV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O4/c1-4-7(2)11(13)15-10-8(3)14-6-5-9(10)12/h5-7H,4H2,1-3H3", "smiles": "O=C1C=COC(=C1OC(=O)C(C)CC)C"}, {"compound_id": 3193625, "pref_name": "22,23-DIHYDROERGOSTERYL ACETATE, NON-IRRADIATED", "inchikey": "OEQXNFVIQLJFHG-UHFFFAOYSA-N", "inchi": "InChI=1/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10-11,19-21,24,26-28H,8-9,12-18H2,1-7H3", "smiles": "O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C)CCC(C)C(C)C)C2(C)CC1)C"}, {"compound_id": 3428078, "pref_name": "3-[2,3']BIPYRIDINYL-5-YL-2-{[1-(2-MERCAPTO-3-METHYL-BUTYRYLAMINO)-CYCLOPENTANECARBONYL]-AMINO}-PROPIONIC ACID ", "inchikey": "ZRCORAIKZKSYSA-ANYOKISRSA-N", "inchi": "InChI=1S/C24H30N4O4S/c1-15(2)20(33)21(29)28-24(9-3-4-10-24)23(32)27-19(22(30)31)12-16-7-8-18(26-13-16)17-6-5-11-25-14-17/h5-8,11,13-15,19-20,33H,3-4,9-10,12H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t19?,20-/m0/s1", "smiles": "CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(nc2)c3cccnc3)C(=O)O"}, {"compound_id": 3235698, "pref_name": "N,N,A-TRIMETHYLBENZYLAMINE", "inchikey": "BVURNMLGDQYNAF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15N/c1-9(11(2)3)10-7-5-4-6-8-10/h4-9H,1-3H3", "smiles": "C=1C=CC(=CC1)C(N(C)C)C"}, {"compound_id": 3454667, "pref_name": "13-EPIGLOEOSPORONE", "inchikey": "ACQIRCFZTAWBEV-HZCGWTNTSA-N", "inchi": "InChI=1S/C18H30O4.H4N2/c1-2-3-5-8-14-9-6-4-7-10-15-13-16(19)17(21-15)11-12-18(20)22-14;1-2/h14-15,17H,2-13H2,1H3;1-2H2/t14-,15-,17+;/m1./s1", "smiles": "CCCCC[C@@H]1CCCCC[C@@H]2CC(=O)[C@H](CCC(=O)O1)O2.NN"}, {"compound_id": 3248505, "pref_name": "VINYL 3-BUTENOATE", "inchikey": "PROZFBRPPCAADD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h3-4H,1-2,5H2", "smiles": "C=CCC(=O)OC=C"}, {"compound_id": 3440506, "pref_name": "(1S,2S)-1-(4-CHLOROPHENYL)-2-PHENYLETHANE-1,2-DIOL", "inchikey": "JKHLGCIYBRKEGD-KBPBESRZSA-N", "inchi": "InChI=1S/C14H13ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9,13-14,16-17H/t13-,14-/m0/s1", "smiles": "O[C@H]([C@@H](O)c1ccc(Cl)cc1)c2ccccc2"}, {"compound_id": 3221722, "pref_name": "DIACETONE ACRYLAMIDE", "inchikey": "OMNKZBIFPJNNIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO2/c1-5-8(12)10-9(3,4)6-7(2)11/h5H,1,6H2,2-4H3,(H,10,12)", "smiles": "CC(=O)CC(C)(C)NC(=O)C=C"}, {"compound_id": 3454831, "pref_name": "1-(3-METHOXY-8,8-DIMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)ETHANONE", "inchikey": "AXZMCZVGIIUQMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O2/c1-10(16)12-9-13-11(8-14(12)17-4)6-5-7-15(13,2)3/h8-9H,5-7H2,1-4H3", "smiles": "COc1cc2CCCC(C)(C)c2cc1C(=O)C"}, {"compound_id": 3452988, "pref_name": "N-(6-METHOXY-BENZOTHIAZOL-2-YL)-2-[5-(2-OXO-2HCHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "VKVPXBSEBOSYPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N4O5S2/c1-28-12-6-7-14-16(9-12)32-20(22-14)23-17(26)10-31-21-25-24-18(30-21)13-8-11-4-2-3-5-15(11)29-19(13)27/h2-9H,10H2,1H3,(H,22,23,26)", "smiles": "COc1ccc2nc(NC(=O)CSc3oc(nn3)C4=Cc5ccccc5OC4=O)sc2c1"}, {"compound_id": 3258302, "pref_name": "2-NONYNOIC ACID, ETHYL ESTER", "inchikey": "BFZNMUGAZYAMTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3", "smiles": "CCCCCCC#CC(=O)OCC"}, {"compound_id": 3451955, "pref_name": "N2-(4-(BENZO[D]OXAZOL-2-YL)PHENYL)-6-CHLORO-N4-(4-METHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "KJQVLKDOUXICMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17ClN6O2/c1-31-17-12-10-16(11-13-17)26-23-29-21(24)28-22(30-23)25-15-8-6-14(7-9-15)20-27-18-4-2-3-5-19(18)32-20/h2-13H,1H3,(H2,25,26,28,29,30)", "smiles": "COc1ccc(Nc2nc(Cl)nc(Nc3ccc(cc3)c4oc5ccccc5n4)n2)cc1"}, {"compound_id": 3203890, "pref_name": "1-PYREN-1-YLETHYL HYDROGEN SULFATE", "inchikey": "RKSXMHNLGDICSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O4S/c1-11(22-23(19,20)21)15-9-7-14-6-5-12-3-2-4-13-8-10-16(15)18(14)17(12)13/h2-11H,1H3,(H,19,20,21)", "smiles": "CC(c1ccc2ccc3cccc4ccc1c2c34)OS(=O)(=O)O"}, {"compound_id": 3200197, "pref_name": "(R*,S*)-1,1,2,3,4,4-HEXAFLUORO-1,2,3,4-TETRAKIS(HEPTAFLUOROPROPOXY)BUTANE", "inchikey": "SSSVHFOLCNGWKK-OLQVQODUSA-N", "inchi": "InChI=1/C16F34O4/c17-1(18,7(27,28)29)11(39,40)51-5(25,15(47,48)53-13(43,44)3(21,22)9(33,34)35)6(26,52-12(41,42)2(19,20)8(30,31)32)16(49,50)54-14(45,46)4(23,24)10(36,37)38/t5-,6+", "smiles": "FC(F)(F)C(F)(F)C(F)(F)OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3243624, "pref_name": "1,2,3-TRIFLUORO-4-NITROBENZENE", "inchikey": "ARCACZWMYGILNI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2F3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H", "smiles": "O=[N+]([O-])C1=CC=C(F)C(F)=C1F"}, {"compound_id": 3434113, "pref_name": "N'-BENZOYL-N'-TERT-BUTYL-N-(BUTYLDISULFANYL)-4-CHLOROBENZOHYDRAZIDE", "inchikey": "PDHDECUBESVBJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27ClN2O2S2/c1-5-6-16-28-29-25(21(27)18-12-14-19(23)15-13-18)24(22(2,3)4)20(26)17-10-8-7-9-11-17/h7-15H,5-6,16H2,1-4H3", "smiles": "CCCCSSN(N(C(=O)c1ccccc1)C(C)(C)C)C(=O)c2ccc(Cl)cc2"}, {"compound_id": 3256960, "pref_name": "CARBAMIC ACID, N-[2-[[[[1-METHYL-5-[(TRIPHENYLMETHYL)AMINO]-1H-PYRAZOL-4-YL]AMINO]CARBONYL]AMINO]ETHYL]-, 1,1-DIMETHYLETHYL ESTER", "inchikey": "BJTYSZPIWGFSKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H36N6O3/c1-30(2,3)40-29(39)33-21-20-32-28(38)35-26-22-34-37(4)27(26)36-31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,36H,20-21H2,1-4H3,(H,33,39)(H2,32,35,38)", "smiles": "Cn1ncc(NC(=O)NCCNC(=O)OC(C)(C)C)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3218374, "pref_name": "3,4-DIHYDROXYPHENYLLACTIC ACID", "inchikey": "NDGMYGNFKSMYBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O5/c1-9(14,8(12)13)5-2-3-6(10)7(11)4-5/h2-4,10-11,14H,1H3,(H,12,13)", "smiles": "CC(O)(C(O)=O)c1ccc(O)c(O)c1"}, {"compound_id": 3439834, "pref_name": "N-(3-((E)-3-(3-BROMO-2,4,6-TRIMETHOXYPHENYL)ACRYLOYL)PHENYL)-3-CHLOROBENZAMIDE", "inchikey": "RWJZUUDAJRANJY-ZHACJKMWSA-N", "inchi": "InChI=1S/C25H21BrClNO5/c1-31-21-14-22(32-2)23(26)24(33-3)19(21)10-11-20(29)15-6-5-9-18(13-15)28-25(30)16-7-4-8-17(27)12-16/h4-14H,1-3H3,(H,28,30)/b11-10+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2cccc(NC(=O)c3cccc(Cl)c3)c2)c(OC)c1Br"}, {"compound_id": 3246889, "pref_name": "BUTANEDIOIC ACID, DIDECYL ESTER", "inchikey": "AEVBUGHMKXBGBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-21-27-23(25)19-20-24(26)28-22-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCC"}, {"compound_id": 3436457, "pref_name": "3-(5-METHYLBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE ", "inchikey": "RXMKKAQWFNJEGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15N3OS/c1-14-11-12-19-18(13-14)24-22(27-19)25-20(15-7-3-2-4-8-15)23-17-10-6-5-9-16(17)21(25)26/h2-13H,1H3", "smiles": "Cc1ccc2sc(nc2c1)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3439762, "pref_name": "1-(4-(4-CHLOROPHENYL)-3-METHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-6-YL)-3-OXO-5-(THIOPHEN-2-YL)-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBONITRILE", "inchikey": "PIZPCYAXOGDILY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16ClN7OS/c1-15-21-22(16-9-11-17(27)12-10-16)29-26(30-24(21)33(31-15)18-6-3-2-4-7-18)34-23(20-8-5-13-36-20)19(14-28)25(35)32-34/h2-13H,1H3,(H,32,35)", "smiles": "Cc1nn(c2ccccc2)c3nc(nc(c4ccc(Cl)cc4)c13)N5NC(=O)C(=C5c6cccs6)C#N"}, {"compound_id": 3209071, "pref_name": "N-METHYLPSEUDOCONHYDRINE", "inchikey": "MSYUGRASNIEUCW-IUCAKERBSA-N", "inchi": "InChI=1S/C9H19NO/c1-3-4-8-5-6-9(11)7-10(8)2/h8-9,11H,3-7H2,1-2H3/t8-,9-/m0/s1", "smiles": "CCC[C@H]1CC[C@@H](CN1C)O"}, {"compound_id": 3450737, "pref_name": "4,5-DIHYDRO-4,6-DIPHENYL-2H-INDAZOL-3-OL", "inchikey": "AFMNCSOQJIGRBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O/c22-19-18-16(14-9-5-2-6-10-14)11-15(12-17(18)20-21-19)13-7-3-1-4-8-13/h1-10,12,16H,11H2,(H2,20,21,22)", "smiles": "Oc1[nH]nc2C=C(CC(c3ccccc3)c12)c4ccccc4"}, {"compound_id": 3225479, "pref_name": "CYCLOPENTYL N-[1-(HYDROXYMETHYL)-3-({2-METHOXY-4-[(2-METHYLBENZENESULFONYL)CARBAMOYL]PHENYL}METHYL)INDOL-5-YL]CARBAMATE", "inchikey": "HZAQOSFFIGVMDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H33N3O7S/c1-20-7-3-6-10-29(20)42(38,39)33-30(36)22-12-11-21(28(16-22)40-2)15-23-18-34(19-35)27-14-13-24(17-26(23)27)32-31(37)41-25-8-4-5-9-25/h3,6-7,10-14,16-18,25,35H,4-5,8-9,15,19H2,1-2H3,(H,32,37)(H,33,36)", "smiles": "Cc1ccccc1S(=O)(=O)N=C(c1ccc(Cc2cn(CO)c3ccc(cc23)N=C(O)OC2CCCC2)c(c1)OC)O"}, {"compound_id": 3249618, "pref_name": "2-[BUTYL(3-METHYLPHENYL)AMINO]ETHYL (3,4-DICHLOROPHENYL)CARBAMATE", "inchikey": "IBUXMXQANREFOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24Cl2N2O2/c1-3-4-10-24(17-7-5-6-15(2)13-17)11-12-26-20(25)23-16-8-9-18(21)19(22)14-16/h5-9,13-14H,3-4,10-12H2,1-2H3,(H,23,25)", "smiles": "CCCCN(CCOC(=O)Nc1cc(Cl)c(Cl)cc1)c1cc(C)ccc1"}, {"compound_id": 3219326, "pref_name": "METHYL 2-CYANOACRYLATE", "inchikey": "MWCLLHOVUTZFKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO2/c1-4(3-6)5(7)8-2/h1H2,2H3", "smiles": "COC(=O)C(=C)C#N"}, {"compound_id": 3212934, "pref_name": "MURODERMIN", "inchikey": "WLGOTMXHWBRTJA-GACYYNSASA-N", "inchi": "InChI=1S/C257H375N73O83S7/c1-20-123(15)203-245(404)283-103-192(351)285-157(80-127-42-52-135(339)53-43-127)222(381)313-171(104-331)210(369)281-101-191(350)287-167(92-198(360)361)228(387)290-146(37-27-70-273-255(265)266)213(372)318-177(238(397)292-148(62-65-185(259)344)217(376)327-205(125(17)337)249(408)294-147(38-28-71-274-256(267)268)212(371)309-168(93-199(362)363)229(388)298-153(76-117(3)4)218(377)289-145(36-26-69-272-254(263)264)211(370)303-162(86-133-96-277-144-35-25-23-33-141(133)144)226(385)304-161(85-132-95-276-143-34-24-22-32-140(132)143)225(384)291-149(63-66-195(354)355)214(373)297-154(77-118(5)6)219(378)296-152(253(412)413)39-29-72-275-257(269)270)110-415-418-114-181(242(401)324-202(122(13)14)247(406)326-203)320-227(386)165(90-188(262)347)307-241(400)180-113-417-416-111-178-240(399)300-156(79-120(9)10)220(379)306-164(89-187(261)346)208(367)279-98-189(348)278-99-194(353)323-201(121(11)12)246(405)321-179(239(398)293-151(68-75-414-19)216(375)305-163(87-134-97-271-116-284-134)232(391)325-204(124(16)21-2)248(407)295-150(64-67-196(356)357)215(374)314-173(106-333)233(392)299-155(78-119(7)8)221(380)310-169(94-200(364)365)230(389)315-174(107-334)234(393)302-160(83-130-48-58-138(342)59-49-130)231(390)328-206(126(18)338)250(409)322-180)112-419-420-115-182(288-193(352)102-282-243(402)183-40-30-73-329(183)251(410)170(84-131-50-60-139(343)61-51-131)311-236(395)172(105-332)312-207(366)142(258)88-186(260)345)252(411)330-74-31-41-184(330)244(403)317-176(109-336)237(396)316-175(108-335)235(394)301-159(82-129-46-56-137(341)57-47-129)224(383)308-166(91-197(358)359)209(368)280-100-190(349)286-158(223(382)319-178)81-128-44-54-136(340)55-45-128/h22-25,32-35,42-61,95-97,116-126,142,145-184,201-206,276-277,331-343H,20-21,26-31,36-41,62-94,98-115,258H2,1-19H3,(H2,259,344)(H2,260,345)(H2,261,346)(H2,262,347)(H,271,284)(H,278,348)(H,279,367)(H,280,368)(H,281,369)(H,282,402)(H,283,404)(H,285,351)(H,286,349)(H,287,350)(H,288,352)(H,289,377)(H,290,387)(H,291,384)(H,292,397)(H,293,398)(H,294,408)(H,295,407)(H,296,378)(H,297,373)(H,298,388)(H,299,392)(H,300,399)(H,301,394)(H,302,393)(H,303,370)(H,304,385)(H,305,375)(H,306,379)(H,307,400)(H,308,383)(H,309,371)(H,310,380)(H,311,395)(H,312,366)(H,313,381)(H,314,374)(H,315,389)(H,316,396)(H,317,403)(H,318,372)(H,319,382)(H,320,386)(H,321,405)(H,322,409)(H,323,353)(H,324,401)(H,325,391)(H,326,406)(H,327,376)(H,328,390)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,362,363)(H,364,365)(H,412,413)(H4,263,264,272)(H4,265,266,273)(H4,267,268,274)(H4,269,270,275)/t123-,124-,125+,126+,142-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,201-,202-,203-,204-,205-,206-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]7CSSC[C@@H]8NC(=O)[C@H](Cc9ccc(O)cc9)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc%10ccc(O)cc%10)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]%11CCCN%11C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC8=O)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc%12[nH]cnc%12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc%13ccc(O)cc%13)C(=O)N[C@@H]([C@@H](C)O)C(=O)N7)NC(=O)CNC(=O)[C@@H]%14CCCN%14C(=O)[C@H](Cc%15ccc(O)cc%15)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(C)C"}, {"compound_id": 3212552, "pref_name": "METHYLDIHYDROMORPHINE [INN:DCF]", "inchikey": "NBKVWIJQJMEQLE-NGTWOADLSA-N", "inchi": "InChI=1S/C18H23NO3/c1-17(21)6-5-11-12-9-10-3-4-13(20)15-14(10)18(11,16(17)22-15)7-8-19(12)2/h3-4,11-12,16,20-21H,5-9H2,1-2H3/t11-,12+,16-,17-,18-/m0/s1", "smiles": "CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2CC[C@]4(C)O)=C35"}, {"compound_id": 3446590, "pref_name": "4,5,6-TRICHLORO-2-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLAMINO)ISOPHTHALONITRILE", "inchikey": "URFQETWZZSIXJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H3Cl4F3N4/c15-8-1-5(14(19,20)21)4-24-13(8)25-12-6(2-22)9(16)11(18)10(17)7(12)3-23/h1,4H,(H,24,25)", "smiles": "FC(F)(F)c1cnc(Nc2c(C#N)c(Cl)c(Cl)c(Cl)c2C#N)c(Cl)c1"}, {"compound_id": 3195691, "pref_name": "4-CHLORO-3-OXO-N-(O-TOLYL)BUTYRAMIDE", "inchikey": "ONEXMWICVGEHEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO2/c1-8-4-2-3-5-10(8)13-11(15)6-9(14)7-12/h2-5H,6-7H2,1H3,(H,13,15)", "smiles": "Cc1c(NC(=O)CC(=O)CCl)cccc1"}, {"compound_id": 3237518, "pref_name": "[1AR-(1AA,7A,7AA,7BA)]-1A,2,3,5,6,7,7A,7B-OCTAHYDRO-1,1,7,7A-TETRAMETHYL-1H-CYCLOPROPA[A]NAPHTHALENE", "inchikey": "MBIPADCEHSKJDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3", "smiles": "C1=C2CCC3C(C2(C)C(C)CC1)C3(C)C"}, {"compound_id": 3203559, "pref_name": "2,6-DIMETHYLHEPTADECANE", "inchikey": "RHDKKTYWDZUSCS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H40/c1-5-6-7-8-9-10-11-12-13-16-19(4)17-14-15-18(2)3/h18-19H,5-17H2,1-4H3", "smiles": "CCCCCCCCCCCC(C)CCCC(C)C"}, {"compound_id": 3194515, "pref_name": "HEPTAN-2-THIOL", "inchikey": "DAZNOIJJVKASGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3", "smiles": "CCCCCC(C)S"}, {"compound_id": 3459149, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(4-CHLOROPHENYL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "IFLWPCODMMQGRS-VGOFMYFVSA-N", "inchi": "InChI=1S/C24H18ClN3O2S/c25-18-10-5-16(6-11-18)7-14-22(29)17-8-12-19(13-9-17)26-23(30)15-31-24-27-20-3-1-2-4-21(20)28-24/h1-14H,15H2,(H,26,30)(H,27,28)/b14-7+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1"}, {"compound_id": 3433231, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(2,4-DICHLOROPHENOXY)PROPANOATE", "inchikey": "QZPMGNLLWAYTGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17Cl2O6P/c1-8(20-12-6-5-10(14)7-11(12)15)13(16)21-9(2)22(17,18-3)19-4/h5-9H,1-4H3", "smiles": "COP(=O)(OC)C(C)OC(=O)C(C)Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3452372, "pref_name": "4-(2-HYDROXYBENZYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "QWXJOAXYAMJDGM-ZDLGFXPLSA-N", "inchi": "InChI=1S/C17H11NO3/c19-15-8-4-1-5-11(15)10-18-14-9-16(20)17(21)13-7-3-2-6-12(13)14/h1-10,19H/b18-10-", "smiles": "Oc1ccccc1\\C=N/C2=CC(=O)C(=O)c3ccccc23"}, {"compound_id": 3458902, "pref_name": "7-AMINO-5-(5-METHYL-THIOPHEN-2-YL)-2,4-DIOXO-1,3,4,5-TETRAHYDRO-2H-PYRANO[2,3-D]PYRIMIDINE-6-CARBONITRILE", "inchikey": "BTEIFKGQNWPKHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O3S/c1-5-2-3-7(21-5)8-6(4-14)10(15)20-12-9(8)11(18)16-13(19)17-12/h2-3,8H,15H2,1H3,(H2,16,17,18,19)", "smiles": "Cc1ccc(s1)C2C(=C(N)OC3=C2C(=O)NC(=O)N3)C#N"}, {"compound_id": 3449757, "pref_name": "2-(4-(2-FLUOROPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "GZBJLAZEDJTGFZ-WOJGMQOQSA-N", "inchi": "InChI=1S/C16H16FNO3/c1-2-20-18-11-12-19-13-7-9-14(10-8-13)21-16-6-4-3-5-15(16)17/h3-11H,2,12H2,1H3/b18-11+", "smiles": "CCO\\N=C\\COc1ccc(Oc2ccccc2F)cc1"}, {"compound_id": 3437631, "pref_name": "1-(3-(4-(5-CHLORO-2-METHOXYPHENYL)PIPERAZIN-1-YL)-2-HYDROXYPROPYL)PYRROLIDIN-2-ONE", "inchikey": "WAVPCOUUFNOUOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3O3/c1-25-17-5-4-14(19)11-16(17)21-9-7-20(8-10-21)12-15(23)13-22-6-2-3-18(22)24/h4-5,11,15,23H,2-3,6-10,12-13H2,1H3", "smiles": "COc1ccc(Cl)cc1N2CCN(CC(O)CN3CCCC3=O)CC2"}, {"compound_id": 3229769, "pref_name": "N-DODECANOYL-N-METHYLGLYCINE", "inchikey": "BACYUWVYYTXETD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)", "smiles": "CCCCCCCCCCCC(=O)N(C)CC(O)=O"}, {"compound_id": 3439145, "pref_name": "4-{4-[4-(2,3-DICHLORO-PHENYL)-PIPERAZINE-1-YL]-6-PHENYLAMINO-[1,3,5]TRIAZINE-2-YLOXY}-CHROMEN-2-ONE", "inchikey": "HDVXNYRDPKOGGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22Cl2N6O3/c29-20-10-6-11-21(25(20)30)35-13-15-36(16-14-35)27-32-26(31-18-7-2-1-3-8-18)33-28(34-27)39-23-17-24(37)38-22-12-5-4-9-19(22)23/h1-12,17H,13-16H2,(H,31,32,33,34)", "smiles": "Clc1cccc(N2CCN(CC2)c3nc(Nc4ccccc4)nc(OC5=CC(=O)Oc6ccccc56)n3)c1Cl"}, {"compound_id": 3258650, "pref_name": "DECYL ACETATE", "inchikey": "NUPSHWCALHZGOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3", "smiles": "CCCCCCCCCCOC(C)=O"}, {"compound_id": 3252404, "pref_name": "IGMESINE", "inchikey": "VCZSWYIFCKGTJI-JLHYYAGUSA-N", "inchi": "InChI=1S/C23H29N/c1-3-23(22-14-8-5-9-15-22,24(2)19-21-16-17-21)18-10-13-20-11-6-4-7-12-20/h4-15,21H,3,16-19H2,1-2H3/b13-10+", "smiles": "CCC(CC=Cc1ccccc1)(N(C)CC2CC2)c3ccccc3"}, {"compound_id": 3429172, "pref_name": "3-((R)-2-((R)-2-HYDROXY-2-(3-(THIOPHENE-2-SULFONAMIDO)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YL PYRIDINE-3-SULFONATE ", "inchikey": "IKLSTZJKPLQBND-CLOONOSVSA-N", "inchi": "InChI=1S/C28H28N4O6S3/c1-19(30-18-25(33)20-6-2-7-22(15-20)32-40(34,35)27-11-5-13-39-27)14-21-16-31-28-24(21)9-3-10-26(28)38-41(36,37)23-8-4-12-29-17-23/h2-13,15-17,19,25,30-33H,14,18H2,1H3/t19-,25+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3cccnc3)cccc12)NC[C@H](O)c4cccc(NS(=O)(=O)c5cccs5)c4"}, {"compound_id": 3219980, "pref_name": "SICCANIN", "inchikey": "UGGAILYEBCSZIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3", "smiles": "Cc1cc(O)c2C3OCC45CCCC(C)(C)C4CCC(C)(Oc2c1)C35"}, {"compound_id": 3225953, "pref_name": "AR-ISOPROPYLPHENYLACETALDEHYDE.", "inchikey": "PLBFBQRBPDVZMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-9(2)11-5-3-4-10(8-11)6-7-12/h3-5,7-9H,6H2,1-2H3", "smiles": "CC(C)c1cccc(CC=O)c1"}, {"compound_id": 3245311, "pref_name": "N-METHYL-L-TYROSINE", "inchikey": "AXDLCFOOGCNDST-VIFPVBQESA-N", "inchi": "InChI=1/C10H13NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,11-12H,6H2,1H3,(H,13,14)", "smiles": "O=C(O)C(NC)CC1=CC=C(O)C=C1"}, {"compound_id": 3246864, "pref_name": "N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-[(2-HYDROXY-3-METHOXYPROPYL)ALLYLAMINO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "HNTHYIFATPHINP-UHFFFAOYSA-N", "inchi": "InChI=1/C22H25BrN6O8/c1-5-6-27(11-15(31)12-36-3)19-9-17(24-13(2)30)18(10-21(19)37-4)25-26-22-16(23)7-14(28(32)33)8-20(22)29(34)35/h5,7-10,15,31H,1,6,11-12H2,2-4H3,(H,24,30)", "smiles": "O=C(NC=1C=C(C(OC)=CC1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CC=C)CC(O)COC)C"}, {"compound_id": 3245536, "pref_name": "5-ETHYL-5-METHYLHYDANTOIN", "inchikey": "VSJRBQDMBFFHMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O2/c1-3-6(2)4(9)7-5(10)8-6/h3H2,1-2H3,(H2,7,8,9,10)", "smiles": "CCC1(C)NC(=O)NC1=O"}, {"compound_id": 3210425, "pref_name": "3-TRANS-HYDROXYCYCLOHEXYL GLYBURIDE", "inchikey": "VFBAJFAMXTVSQA-ROUUACIJSA-N", "inchi": "InChI=1S/C23H28ClN3O6S/c1-33-21-10-7-16(24)13-20(21)22(29)25-12-11-15-5-8-19(9-6-15)34(31,32)27-23(30)26-17-3-2-4-18(28)14-17/h5-10,13,17-18,28H,2-4,11-12,14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18-/m0/s1", "smiles": "COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=N[C@H]1CCC[C@@H](C1)O)O)O)Cl"}, {"compound_id": 3432961, "pref_name": "3-((1,3-DIOXOISOINDOLIN-2-YL)METHYL)-4-PHENYL-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "BBLVJVMMQBZDDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N3O4/c21-16-12-8-4-5-9-13(12)17(22)19(16)10-14-15(18-24-20(14)23)11-6-2-1-3-7-11/h1-9H,10H2", "smiles": "[O-][n+]1onc(c1CN2C(=O)c3ccccc3C2=O)c4ccccc4"}, {"compound_id": 3445348, "pref_name": "4'-((2-BUTYL-4-CHLORO-5-FORMYL-1H-IMIDAZOL-1-YL)METHYL)BIPHENYL-2-CARBONITRILE", "inchikey": "UYWHRPJKNDNURE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClN3O/c1-2-3-8-21-25-22(23)20(15-27)26(21)14-16-9-11-17(12-10-16)19-7-5-4-6-18(19)13-24/h4-7,9-12,15H,2-3,8,14H2,1H3", "smiles": "CCCCc1nc(Cl)c(C=O)n1Cc2ccc(cc2)c3ccccc3C#N"}, {"compound_id": 3201327, "pref_name": "3-METHYL-2-BUTENYL BENZOATE", "inchikey": "INVWRXWYYVMFQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3", "smiles": "CC(C)=CCOC(=O)c1ccccc1"}, {"compound_id": 3193748, "pref_name": "PROPANOIC ACID, 3-HYDROXY-, PHENYLMETHYL ESTER", "inchikey": "RDRDBYYUPACJJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2", "smiles": "OCCC(=O)OCc1ccccc1"}, {"compound_id": 3217880, "pref_name": "1,2-DIFLUORO-3-NITROBENZENE", "inchikey": "IXIJRPBFPLESEI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3F2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H", "smiles": "O=[N+]([O-])C=1C=CC=C(F)C1F"}, {"compound_id": 3217126, "pref_name": "1,4-DIHYDROXY-2,3-NAPHTHALENEDICARBONITRILE", "inchikey": "JJBQXTABLSZHGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6N2O2/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-4,15-16H", "smiles": "Oc1c2ccccc2c(O)c(C#N)c1C#N"}, {"compound_id": 3232991, "pref_name": "N-ETHYL-N-(2-HYDROXYETHYL)NITROSAMINE", "inchikey": "HNQBPUIXFDQDRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O2/c1-2-6(5-8)3-4-7/h7H,2-4H2,1H3", "smiles": "CCN(CCO)N=O"}, {"compound_id": 3439257, "pref_name": "2-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1,3-BENZOTHIAZOLE-6-SULFONAMIDE", "inchikey": "PCPPEARTCUUGNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F3N4O2S2/c1-10-2-4-11(5-3-10)14-9-16(18(19,20)21)24-25(14)17-23-13-7-6-12(29(22,26)27)8-15(13)28-17/h2-9H,1H3,(H2,22,26,27)", "smiles": "Cc1ccc(cc1)c2cc(nn2c3nc4ccc(cc4s3)S(=O)(=O)N)C(F)(F)F"}, {"compound_id": 3457432, "pref_name": "3-(5-((5-(4-CHLOROPHENYL)-2-OXOFURAN-3(2H)-YLIDENE)METHYL)FURAN-2-YL)BENZOIC ACID", "inchikey": "GMWMDMOYGPPPHF-LFIBNONCSA-N", "inchi": "InChI=1S/C22H13ClO5/c23-17-6-4-13(5-7-17)20-12-16(22(26)28-20)11-18-8-9-19(27-18)14-2-1-3-15(10-14)21(24)25/h1-12H,(H,24,25)/b16-11+", "smiles": "OC(=O)c1cccc(c1)c2oc(\\C=C\\3/C=C(OC3=O)c4ccc(Cl)cc4)cc2"}, {"compound_id": 3211014, "pref_name": "ACETYL FARNESYLCYSTEINE", "inchikey": "XTURYZYJYQRJDO-BNAHBJSTSA-N", "inchi": "InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24)/b16-10+,17-12+/t19-/m0/s1", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(C)=O)C(O)=O"}, {"compound_id": 3207631, "pref_name": "3-OXO-CITALOPRAM", "inchikey": "ASGSMDPSNUXWMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN2O2/c1-23(2)11-3-10-20(15-5-7-16(21)8-6-15)18-9-4-14(13-22)12-17(18)19(24)25-20/h4-9,12H,3,10-11H2,1-2H3", "smiles": "N#Cc1ccc2c(c1)C(=O)OC2(CCCN(C)C)c1ccc(cc1)F"}, {"compound_id": 3458334, "pref_name": "4-BUTOXY-3-METHYLBENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "SZRLRPIERSPCBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O4/c1-3-4-8-17-10-6-5-7-11-12(10)9(2)13(18-11)14(15)16/h5-7H,3-4,8H2,1-2H3,(H,15,16)", "smiles": "CCCCOc1cccc2oc(C(=O)O)c(C)c12"}, {"compound_id": 3213193, "pref_name": "(S)-2-AMINO-3-HYDROXYPROPIONAMIDE HYDROCHLORIDE", "inchikey": "VURWDDZIWBGXCK-DKWTVANSSA-N", "inchi": "InChI=1/C3H8N2O2.ClH/c4-2(1-6)3(5)7;/h2,6H,1,4H2,(H2,5,7);1H", "smiles": "Cl.N[C@@H](CO)C(=O)N"}, {"compound_id": 3216443, "pref_name": "BENZYLDIMETHYLOCTYLAMMONIUM CHLORIDE", "inchikey": "PXFDQFDPXWHEEP-UHFFFAOYSA-M", "inchi": "InChI=1/C17H30N.ClH/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17;/h9-11,13-14H,4-8,12,15-16H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCC"}, {"compound_id": 3219745, "pref_name": "1-NAPHTHALENOL, 4-[(4-ETHOXYPHENYL)AZO]-", "inchikey": "JSEYDVLGSMLKDL-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N2O2/c1-2-22-14-9-7-13(8-10-14)19-20-17-11-12-18(21)16-6-4-3-5-15(16)17/h3-12,21H,2H2,1H3", "smiles": "OC1=CC=C(N=NC2=CC=C(OCC)C=C2)C=3C=CC=CC13"}, {"compound_id": 3446747, "pref_name": "(2S,2'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-PHENYLTHIAZOLIDIN-4-ONE)", "inchikey": "WEKDIRZCKHRWCE-ACHIHNKUSA-N", "inchi": "InChI=1S/C32H28N2O2S2/c35-29-21-37-31(25-7-3-1-4-8-25)33(29)27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)34-30(36)22-38-32(34)26-9-5-2-6-10-26/h1-10,13-20,31-32H,11-12,21-22H2/t31-,32-/m0/s1", "smiles": "O=C1CS[C@H](N1c2ccc(CCc3ccc(cc3)N4[C@@H](SCC4=O)c5ccccc5)cc2)c6ccccc6"}, {"compound_id": 3429998, "pref_name": "1-(4-ISOPROPYL-THIAZOL-2-YL)-3-PHENETHYL-THIOUREA ", "inchikey": "WXIISNREJKBCAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3S2/c1-11(2)13-10-20-15(17-13)18-14(19)16-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H2,16,17,18,19)", "smiles": "CC(C)c1csc(NC(=S)NCCc2ccccc2)n1"}, {"compound_id": 3449169, "pref_name": "1-ALLYL-3-ETHOXY-2-PROPOXYBENZENE", "inchikey": "HFDJSVMXWUPBCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-8-12-9-7-10-13(15-6-3)14(12)16-11-5-2/h4,7,9-10H,1,5-6,8,11H2,2-3H3", "smiles": "CCCOc1c(CC=C)cccc1OCC"}, {"compound_id": 3430958, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(3-HYDROXY-3-(TRIFLUOROMETHYL)TETRAHYDRO-2H-PYRAN-4-YLAMINO)-1-ISOPROPYLCYCLOPENTANECARBOXAMIDE", "inchikey": "IYIVYZAPALGUHJ-OMZYAQQMSA-N", "inchi": "InChI=1S/C24H29F9N2O3/c1-13(2)20(5-3-17(10-20)35-18-4-6-38-12-21(18,37)24(31,32)33)19(36)34-11-14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h7-9,13,17-18,35,37H,3-6,10-12H2,1-2H3,(H,34,36)/t17-,18?,20+,21?/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCOCC2(O)C(F)(F)F)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3222680, "pref_name": "5-[4-(DIETHYLAMINO)-2-ETHOXYPHENYL]-5-(1-ETHYL-2-METHYL-1H-INDOL-3-YL)FURO[3,4-B]PYRIDIN-7(5H)-ONE", "inchikey": "OIIAWEYLHHHZJC-UHFFFAOYSA-N", "inchi": "InChI=1/C30H33N3O3/c1-6-32(7-2)21-16-17-23(26(19-21)35-9-4)30(24-14-12-18-31-28(24)29(34)36-30)27-20(5)33(8-3)25-15-11-10-13-22(25)27/h10-19H,6-9H2,1-5H3", "smiles": "O=C1OC(C2=CC=C(C=C2OCC)N(CC)CC)(C3=CC=CN=C13)C=4C=5C=CC=CC5N(C4C)CC"}, {"compound_id": 3202198, "pref_name": "PHENOL, 2,4-BIS(1,1-DIMETHYLETHYL)-3,6-DIMETHYL-", "inchikey": "OMJSSPXSNTYUNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-10-9-12(15(3,4)5)11(2)13(14(10)17)16(6,7)8/h9,17H,1-8H3", "smiles": "CC1=C(O)C(=C(C)C(=C1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3223352, "pref_name": "BENZOIC ACID, 3,3'-METHYLENEBIS[6-AMINO-, DIMETHYL ESTER", "inchikey": "XEZPSTVEIZNGRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O4/c1-22-16(20)12-8-10(3-5-14(12)18)7-11-4-6-15(19)13(9-11)17(21)23-2/h3-6,8-9H,7,18-19H2,1-2H3", "smiles": "COC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OC)ccc1N"}, {"compound_id": 3243966, "pref_name": "FERROPOLIMALER", "inchikey": "AHVBOAWHOXVOBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O5/c1-4(12-2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)", "smiles": "[Fe++].COC(C)C(CC(O)=O)C(O)=O"}, {"compound_id": 3199992, "pref_name": "1,2-BENZISOTHIAZOLIN-3-ONE, LITHIUM SALT", "inchikey": "CTUHKWPZGVCJLL-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H5NOS.Li/c9-7-5-3-1-2-4-6(5)10-8-7;/h1-4H,(H,8,9);/q;+1/p-1", "smiles": "[Li+].O=C1[N-]SC2=C1C=CC=C2"}, {"compound_id": 3249140, "pref_name": "BENZENEPROPANOIC ACID, 3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXY-, C7-9-BRANCHED ALKYL ESTERS", "inchikey": "CFXCGWWYIDZIMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3", "smiles": "CCCCCCCCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3444761, "pref_name": "4-AMINO-N-(5-(5-(3-AMINO-3-(HYDROXYIMINO)PROPYLCARBAMOYL)-1-METHYL-1H-PYRROL-3-YLCARBAMOYL)-1-METHYL-1H-PYRROL-3-YL)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE HYDROCHLORIDE", "inchikey": "VWYYRTZTFFGYPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N9O4.ClH/c1-28-9-12(22)6-15(28)20(32)25-14-8-17(30(3)11-14)21(33)26-13-7-16(29(2)10-13)19(31)24-5-4-18(23)27-34;/h6-11,34H,4-5,22H2,1-3H3,(H2,23,27)(H,24,31)(H,25,32)(H,26,33);1H", "smiles": "Cl.Cn1cc(N)cc1C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCC\\C(=N\\O)\\N)n(C)c3)n(C)c2"}, {"compound_id": 3258158, "pref_name": "4,4'-(2-METHYLPROPYLIDENE)BISPHENOL", "inchikey": "ZGZVGZCIFZBNCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2/c1-11(2)16(12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-11,16-18H,1-2H3", "smiles": "CC(C)C(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3257021, "pref_name": "4-CHLORO-1H,3H-NAPHTHO(1,8-CD)PYRAN-1,3-DIONE", "inchikey": "ORYGDXAYCHIBLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5ClO3/c13-8-5-4-6-2-1-3-7-9(6)10(8)12(15)16-11(7)14/h1-5H", "smiles": "Clc1c2C(=O)OC(=O)c3cccc(cc1)c23"}, {"compound_id": 3256665, "pref_name": "HEX-2-EN-1-OL", "inchikey": "ZCHHRLHTBGRGOT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3", "smiles": "CCCC=CCO"}, {"compound_id": 3193373, "pref_name": "TETRASODIUM 3-[(9,10-DIHYDROXY-1-ANTHRYL)AMINO]-10,15-DIHYDROXYANTHRA[2,1,9-MNA]NAPHTH[2,3-H]ACRIDIN-5(16H)-ONE TETRAKIS(SULPHATE)", "inchikey": "NMHDUDUZAVHUAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H26N2O17S4/c48-41-30-16-14-24-25-15-17-32-39(45(64-68(58,59)60)29-9-4-2-7-27(29)43(32)62-66(52,53)54)40(25)47-35-19-18-23(36(30)37(24)35)22-13-12-21(20-33(22)41)46-34-11-5-10-31-38(34)44(63-67(55,56)57)28-8-3-1-6-26(28)42(31)61-65(49,50)51/h1-20,46-47H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)", "smiles": "[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)Oc1c2ccccc2c(O[S]([O-])(=O)=O)c3c(Nc4ccc5c(c4)C(=O)c6ccc7c8ccc9c(O[S]([O-])(=O)=O)c%10ccccc%10c(O[S]([O-])(=O)=O)c9c8Nc%11ccc5c6c7%11)cccc13"}, {"compound_id": 3240493, "pref_name": "3-(HEPTYLTHIO)-1H-1,2,4-TRIAZOLE", "inchikey": "HYYBYDAYENEBIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17N3S/c1-2-3-4-5-6-7-13-9-10-8-11-12-9/h8H,2-7H2,1H3,(H,10,11,12)", "smiles": "CCCCCCCSc1ncn[nH]1"}, {"compound_id": 3198173, "pref_name": "6BETA-HYDROXYTESTOSTERONE", "inchikey": "XSEGWEUVSZRCBC-ZVBLRVHNSA-N", "inchi": "InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1", "smiles": "O=C4C=C3/C(C2CCC1(C(CCC1O)C2CC3O)C)(C)CC4"}, {"compound_id": 3260919, "pref_name": "(Z)-4-HYDROXYTAMOXIFEN", "inchikey": "TXUZVZSFRXZGTL-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-", "smiles": "CC/C(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1"}, {"compound_id": 3459070, "pref_name": "3-(3-(BUT-3-ENYLOXY)BENZYLIDENE-AMINO)-2-PHENYL-3H-QUINAZOLIN-4-ONE", "inchikey": "OTPLIYLRFDSIGN-NLRVBDNBSA-N", "inchi": "InChI=1S/C25H21N3O2/c1-2-3-16-30-21-13-9-10-19(17-21)18-26-28-24(20-11-5-4-6-12-20)27-23-15-8-7-14-22(23)25(28)29/h2,4-15,17-18H,1,3,16H2/b26-18+", "smiles": "C=CCCOc1cccc(\\C=N\\N2C(=O)c3ccccc3N=C2c4ccccc4)c1"}, {"compound_id": 3232045, "pref_name": "BENZO(G,H,I)PERYLENE", "inchikey": "GYFAGKUZYNFMBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H", "smiles": "c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56"}, {"compound_id": 3209035, "pref_name": "TOLUENE-D8", "inchikey": "YXFVVABEGXRONW-JGUCLWPXSA-N", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D3,2D,3D,4D,5D,6D", "smiles": "[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C([2H])([2H])[2H]"}, {"compound_id": 3260203, "pref_name": "SCHEMBL149458", "inchikey": "SLVMESMUVMCQIY-AKJBCIBTSA-N", "inchi": "InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-,26-/m1/s1", "smiles": "CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc(cc12)[S@](=O)C"}, {"compound_id": 3197739, "pref_name": "2,2,3,3,4,4,5,5,6,6,7,7,7-TRIDECAFLUORO-1,1-HEPTANEDIOL", "inchikey": "OUDRUNXDQLDNNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h1,21-22H", "smiles": "FC(C(F)(F)C(F)(F)C(F)(F)C(O)O)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3261716, "pref_name": "DIHYDROFUMARILINE", "inchikey": "AKCAVBOVRWGORC-UHFFFAOYSA-N", "smiles": "CN1CCC2=CC3=C(C=C2C14CC5=C(C4O)C6=C(C=C5)OCO6)OCO3"}, {"compound_id": 3202000, "pref_name": "TETRADECANE-1,2,13,14-TETROL", "inchikey": "SHSYIUNPNAKBKC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30O4/c15-11-13(17)9-7-5-3-1-2-4-6-8-10-14(18)12-16/h13-18H,1-12H2", "smiles": "OCC(O)CCCCCCCCCCC(O)CO"}, {"compound_id": 3207437, "pref_name": "TAZIMCARB", "inchikey": "NPYQHCFKDKPILU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3O3S/c1-8(2)5(12)11(4)6(15-8)10-14-7(13)9-3/h1-4H3,(H,9,13)", "smiles": "CNC(=O)ON=C1SC(C)(C)C(=O)N1C"}, {"compound_id": 3197463, "pref_name": "3,7-DIMETHYL-1-(2-PHENYLETHOXY)OCTANE-1,7-DIOL", "inchikey": "LWPLJHROTQIHMD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O3/c1-15(8-7-12-18(2,3)20)14-17(19)21-13-11-16-9-5-4-6-10-16/h4-6,9-10,15,17,19-20H,7-8,11-14H2,1-3H3", "smiles": "OC(OCCC=1C=CC=CC1)CC(C)CCCC(O)(C)C"}, {"compound_id": 3244575, "pref_name": "2-PROPANONE, 1-(ACETYLOXY)-", "inchikey": "DBERHVIZRVGDFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3", "smiles": "CC(=O)COC(=O)C"}, {"compound_id": 3195139, "pref_name": "ZINC CHLORIDE (ZNCL2)", "inchikey": "JIAARYAFYJHUJI-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2", "smiles": "[Cl-].[Cl-].[Zn++]"}, {"compound_id": 3234191, "pref_name": "2-PROPENOIC ACID, 2-CYANO-3,3-DIPHENYL-2,2-BIS(((2-CYANO-1-OXO-3,3-DIPHENYL-2-PROPENYL)OXY)METHYL)-1,3-PROPANEDIYL ESTER", "inchikey": "CVSXFBFIOUYODT-UHFFFAOYSA-N", "inchi": "InChI=1S/C69H48N4O8/c70-41-57(61(49-25-9-1-10-26-49)50-27-11-2-12-28-50)65(74)78-45-69(46-79-66(75)58(42-71)62(51-29-13-3-14-30-51)52-31-15-4-16-32-52,47-80-67(76)59(43-72)63(53-33-17-5-18-34-53)54-35-19-6-20-36-54)48-81-68(77)60(44-73)64(55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40H,45-48H2", "smiles": "O=C(OCC(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)C(C#N)=C(c1ccccc1)c1ccccc1"}, {"compound_id": 3457075, "pref_name": "6-ETHOXY-7-METHOXY-2,2,5-TRIMETHYL-2H-CHROMENE", "inchikey": "JRMSNDNMSQNZLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O3/c1-6-17-14-10(2)11-7-8-15(3,4)18-12(11)9-13(14)16-5/h7-9H,6H2,1-5H3", "smiles": "CCOc1c(C)c2C=CC(C)(C)Oc2cc1OC"}, {"compound_id": 3197329, "pref_name": "3,4-DIPHENYL-1H-PYRAZOL-5-AMINE", "inchikey": "JWPUMLMBTPMEQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3/c16-15-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H3,16,17,18)", "smiles": "C1=CC=C(C=C1)C2=C(NN=C2N)C3=CC=CC=C3"}, {"compound_id": 3238815, "pref_name": "N-(1-OXOOCTADECYL)-L-GLUTAMIC ACID", "inchikey": "ATFFFUXLAJBBDE-FQEVSTJZSA-N", "inchi": "InChI=1/C23H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O"}, {"compound_id": 3218324, "pref_name": "HEXADECYL MERCAPTOACETATE", "inchikey": "WDRMFQRBFDVBPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(19)17-21/h21H,2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CS"}, {"compound_id": 3449387, "pref_name": "(Z)-2-ETHOXYETHYL 3-(4-((2-CHLOROTHIAZOL-5-YL)METHOXY)BENZYLAMINO)-2-CYANOPENT-2-ENOATE", "inchikey": "KFPYFFWRZMUGOU-HNENSFHCSA-N", "inchi": "InChI=1S/C21H24ClN3O4S/c1-3-19(18(11-23)20(26)28-10-9-27-4-2)24-12-15-5-7-16(8-6-15)29-14-17-13-25-21(22)30-17/h5-8,13,24H,3-4,9-10,12,14H2,1-2H3/b19-18-", "smiles": "CCOCCOC(=O)\\C(=C(\\CC)/NCc1ccc(OCc2cnc(Cl)s2)cc1)\\C#N"}, {"compound_id": 3446999, "pref_name": "N-(7-CHLOROQUINOLIN-8-YL)-5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "PAKXETHPGPAKDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN6O2S/c1-9-8-10(2)23-15(19-9)20-16(21-23)26(24,25)22-14-12(17)6-5-11-4-3-7-18-13(11)14/h3-8,22H,1-2H3", "smiles": "Cc1cc(C)n2nc(nc2n1)S(=O)(=O)Nc3c(Cl)ccc4cccnc34"}, {"compound_id": 3455378, "pref_name": "2,6-DIFLUORO-N-(3-METHYL-4-(1,1,2,2-TETRAFLUOROETHYLTHIO)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "DNOUKMBBTURWMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F6N2O2S/c1-8-7-9(5-6-12(8)28-17(22,23)15(20)21)24-16(27)25-14(26)13-10(18)3-2-4-11(13)19/h2-7,15H,1H3,(H2,24,25,26,27)", "smiles": "Cc1cc(NC(=O)NC(=O)c2c(F)cccc2F)ccc1SC(F)(F)C(F)F"}, {"compound_id": 3230748, "pref_name": "METHYL N-METHYL SUCCINAMATE", "inchikey": "DLCZEMNBMNTMGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO3/c1-7-5(8)3-4-6(9)10-2/h3-4H2,1-2H3,(H,7,8)", "smiles": "CNC(=O)CCC(=O)OC"}, {"compound_id": 3198499, "pref_name": "PENTAMORPHONE", "inchikey": "NRPCWSUJMWEFOK-KDXIVRHGSA-N", "inchi": "InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3/t17-,20+,21+,22-/m1/s1", "smiles": "CCCCCN[C@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45"}, {"compound_id": 3230009, "pref_name": "SPIRAMIDE", "inchikey": "FJUKDAZEABGEIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27)", "smiles": "[H+].[Cl-].Fc1ccc(OCCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)cc1"}, {"compound_id": 3432541, "pref_name": "SID47196889 ", "inchikey": "AZLNMMAHIIYYFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N3O3S/c1-15(2)10-12-23-21(26)19-18(14-29-17-8-6-5-7-9-17)25-28-20(19)22(27)24-13-11-16(3)4/h5-9,15-16H,10-14H2,1-4H3,(H,23,26)(H,24,27)", "smiles": "CC(C)CCNC(=O)c1onc(CSc2ccccc2)c1C(=O)NCCC(C)C"}, {"compound_id": 3240579, "pref_name": "6-(SEC-BUTYL)-1,2,3,4-TETRAHYDROQUINOLINE", "inchikey": "SGEUVWGCLKXHFC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-3-10(2)11-6-7-13-12(9-11)5-4-8-14-13/h6-7,9-10,14H,3-5,8H2,1-2H3", "smiles": "C=1C=C2NCCCC2=CC1C(C)CC"}, {"compound_id": 3192863, "pref_name": "2,4-DINITROBENZYLALCOHOL", "inchikey": "ZKKOBDGQUYKWFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O5/c10-4-5-1-2-6(8(11)12)3-7(5)9(13)14/h1-3,10H,4H2", "smiles": "c1cc(cc(c1CO)N(=O)=O)N(=O)=O"}, {"compound_id": 2126125, "pref_name": "CANDESARTAN", "inchikey": "HTQMVQVXFRQIKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)", "smiles": "CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1"}, {"compound_id": 3240007, "pref_name": "(2E,6Z)-NONA-2,6-DIEN-1-OL", "inchikey": "AMXYRHBJZOVHOL-ODYTWBPASA-N", "inchi": "InChI=1/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3", "smiles": "CCC=C/CCC=CCO"}, {"compound_id": 3248426, "pref_name": "3,4,5-TRIHYDROXYBENZALDEHYDE", "inchikey": "RGZHEOWNTDJLAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11H", "smiles": "Oc1cc(C=O)cc(O)c1O"}, {"compound_id": 3198679, "pref_name": "N,N-DIETHYL-2-(4-METHYLBENZYLOXY)ETHYLAMINE HYDROCHLORIDE", "inchikey": "DUPRTBOVJMCXIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23NO/c1-4-15(5-2)10-11-16-12-14-8-6-13(3)7-9-14/h6-9H,4-5,10-12H2,1-3H3", "smiles": "[Cl-].CC[NH+](CC)CCOCc1ccc(C)cc1"}, {"compound_id": 3215485, "pref_name": "BENZENE", "inchikey": "UHOVQNZJYSORNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H", "smiles": "c1ccccc1"}, {"compound_id": 3251632, "pref_name": "FENCAMFAMINE", "inchikey": "IKFBPFGUINLYQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3", "smiles": "CCNC1C2CCC(C2)C1c1ccccc1"}, {"compound_id": 3454933, "pref_name": "(E)-2-(2-((4-CHLORO-3-METHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "SPFNPSXEKZDTTI-HEHNFIMWSA-N", "inchi": "InChI=1S/C18H19ClN2O3/c1-12-10-14(8-9-16(12)19)24-11-13-6-4-5-7-15(13)17(21-23-3)18(22)20-2/h4-10H,11H2,1-3H3,(H,20,22)/b21-17+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(Cl)c(C)c2"}, {"compound_id": 3433543, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(Z)-KETOXIME N-O-ETHYL ETHER", "inchikey": "PCAIXNIDNXEXFI-ZDHWLGKOSA-N", "inchi": "InChI=1S/C15H25NO/c1-6-17-16-13(3)9-10-14-12(2)8-7-11-15(14,4)5/h8-10,14H,6-7,11H2,1-5H3/b10-9+,16-13-", "smiles": "CCO\\N=C(\\C)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3447170, "pref_name": "4-METHYL-N-PHENETHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "HNIJHANKYXDLPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13F3N4/c1-9-18-11(13(14,15)16)20-12(19-9)17-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,17,18,19,20)", "smiles": "Cc1nc(NCCc2ccccc2)nc(n1)C(F)(F)F"}, {"compound_id": 2321099, "pref_name": "DISUFENTON SODIUM", "inchikey": "XLZOVRYBVCMCGL-UHFFFAOYSA-L", "inchi": "InChI=1S/C11H15NO7S2.2Na/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19;;/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2", "smiles": "CC(C)(C)[N+]([O-])=Cc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+]"}, {"compound_id": 3236112, "pref_name": "CYCLOPENTANONE, 2-ACETYL-", "inchikey": "OSWDNIFICGLKEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-5(8)6-3-2-4-7(6)9/h6H,2-4H2,1H3", "smiles": "CC(=O)C1CCCC1=O"}, {"compound_id": 3259118, "pref_name": "5-(AMINOSULPHONYL)-2-METHOXYBENZOYL CHLORIDE", "inchikey": "XFZMCFJADJFEBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO4S/c1-14-7-3-2-5(15(10,12)13)4-6(7)8(9)11/h2-4H,1H3,(H2,10,12,13)", "smiles": "COc1c(cc(cc1)S(=O)(=O)N)C(=O)Cl"}, {"compound_id": 3439732, "pref_name": "6-BROMO-3-(6-(4-CHLOROPHENYL)-2-(MORPHOLINOMETHYLAMINO)PYRIMIDIN-4-YL)-2H-CHROMEN-2-ONE", "inchikey": "CVFAOVPUVQISDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20BrClN4O3/c25-17-3-6-22-16(11-17)12-19(23(31)33-22)21-13-20(15-1-4-18(26)5-2-15)28-24(29-21)27-14-30-7-9-32-10-8-30/h1-6,11-13H,7-10,14H2,(H,27,28,29)", "smiles": "Clc1ccc(cc1)c2cc(nc(NCN3CCOCC3)n2)C4=Cc5cc(Br)ccc5OC4=O"}, {"compound_id": 3454772, "pref_name": "7-(2,6-DIETHYL-4-METHYLPHENYL)-3-METHYLDIHYDROPYRAZOLO[1,2-C][1,3,4]OXADIAZINE-6,8(1H,7H)-DIONE", "inchikey": "JNKNQKNJFOCEND-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O3/c1-5-13-7-11(3)8-14(6-2)15(13)16-17(21)19-9-12(4)23-10-20(19)18(16)22/h7-8,12,16H,5-6,9-10H2,1-4H3", "smiles": "CCc1cc(C)cc(CC)c1C2C(=O)N3COC(C)CN3C2=O"}, {"compound_id": 3443108, "pref_name": "2-[N-(5-METHYLBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(2,3-DICHLOROPIPERAZINE-1-YL)METHANONE", "inchikey": "JFZNXIRRAMUDMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2N5OS/c1-10-4-5-13-12(9-10)23-18(27-13)24-16-11(3-2-6-22-16)17(26)25-8-7-21-14(19)15(25)20/h2-6,9,14-15,21H,7-8H2,1H3,(H,22,23,24)", "smiles": "Cc1ccc2sc(Nc3ncccc3C(=O)N4CCNC(Cl)C4Cl)nc2c1"}, {"compound_id": 3201657, "pref_name": "ISOCETYL STEARATE", "inchikey": "LGEZTMRIZWCDLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-34(35)36-32-29-26-23-20-17-14-15-18-21-24-27-30-33(2)3/h33H,4-32H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3196565, "pref_name": "2,5-DIOXOOXAZOLIDINE-4-PROPIONIC ACID", "inchikey": "HREIIWNNSVGCED-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7NO5/c8-4(9)2-1-3-5(10)12-6(11)7-3/h3H,1-2H2,(H,7,11)(H,8,9)", "smiles": "O=C1OC(=O)C(N1)CCC(=O)O"}, {"compound_id": 3223467, "pref_name": "P-PHENYLENE DI(ACETATE)", "inchikey": "AKOGNYJNGMLDOA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O4/c1-7(11)13-9-3-5-10(6-4-9)14-8(2)12/h3-6H,1-2H3", "smiles": "O=C(OC1=CC=C(OC(=O)C)C=C1)C"}, {"compound_id": 3216992, "pref_name": "3,5,5-TRIMETHYLCYCLOHEXYL PROPIONATE", "inchikey": "YVDQNZNDUJCCJU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-5-11(13)14-10-6-9(2)7-12(3,4)8-10/h9-10H,5-8H2,1-4H3", "smiles": "O=C(OC1CC(C)CC(C)(C)C1)CC"}, {"compound_id": 3250675, "pref_name": "2,4,6-TRIBROMOPYRIDIN-3-OL", "inchikey": "CJJDOBAYAHWINI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2Br3NO/c6-2-1-3(7)9-5(8)4(2)10/h1,10H", "smiles": "Oc1c(Br)nc(Br)cc1Br"}, {"compound_id": 3459577, "pref_name": "1-{[(2,6-DICHLOROPHENYL)-3-PHENYL]METHYLENE}-1,3-DIHYDRO-INDOL-2-ONE", "inchikey": "TWXCDOUJDOEJPV-SSZFMOIBSA-N", "inchi": "InChI=1S/C21H13Cl2NO/c22-17-10-6-11-18(23)20(17)24-19-12-5-4-9-15(19)16(21(24)25)13-14-7-2-1-3-8-14/h1-13H/b16-13-", "smiles": "Clc1cccc(Cl)c1N2C(=O)\\C(=C/c3ccccc3)\\c4ccccc24"}, {"compound_id": 3442892, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-METHOXY-4,1-PHENYLENE)BIS(3-(6-METHOXYBENZO[D]THIAZOL-2-YLAMINO)PROPANOATE)", "inchikey": "DTLAZNNEIXEKKD-NXZHAISVSA-N", "inchi": "InChI=1S/C43H40N4O10S2/c1-52-30-11-13-32-38(24-30)58-42(46-32)44-19-17-40(50)56-34-15-7-26(21-36(34)54-3)5-9-28(48)23-29(49)10-6-27-8-16-35(37(22-27)55-4)57-41(51)18-20-45-43-47-33-14-12-31(53-2)25-39(33)59-43/h5-16,21-22,24-25H,17-20,23H2,1-4H3,(H,44,46)(H,45,47)/b9-5+,10-6+", "smiles": "COc1ccc2nc(NCCC(=O)Oc3ccc(\\C=C\\C(=O)CC(=O)\\C=C\\c4ccc(OC(=O)CCNc5nc6ccc(OC)cc6s5)c(OC)c4)cc3OC)sc2c1"}, {"compound_id": 2321793, "pref_name": "CEFODIZIME", "inchikey": "XDZKBRJLTGRPSS-BGZQYGJUSA-N", "inchi": "InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1"}, {"compound_id": 3260554, "pref_name": "VITAMIN K1 AGLYCONE II", "inchikey": "ALLYVKRLOHDVKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20)", "smiles": "CC(CCC1=C(C)C(=O)c2ccccc2C1=O)C(O)=O"}, {"compound_id": 3447358, "pref_name": "[2AS,3R,5S(E),5AS,8S,8AR,8BR,9R,10S,12R(2S,3S),13R,14AS,14BR,14CR]DIMETHYL 3-ACETOXY-12-(2,3-DIMETHOXYTETRAHYDRO-3-FURYL)-8B,13-DIMETHYL-9-HYDROXY-8-METHOXY-5-(2-METHYLBUT-2-ENOYLOXY)-10,L4A-EPOXYHEXADECAHYDRO-9,13-METHANODIFURO[2'',3'',4'':4,4A,5:3',4':1,8A]NAPHTH[2,3-B]OXOCINE-2A,8-DICARBOXYLATE", "inchikey": "NUWVKUVEFJQUBE-XTFABMBPSA-N", "inchi": "InChI=1S/C38H52O17/c1-11-18(2)26(40)53-21-15-22(52-19(3)39)34(28(41)44-6)16-50-25-24(34)33(21)17-51-36(48-10,29(42)45-7)27(33)31(4)37(43)23-14-20(32(37,5)55-38(25,31)54-23)35(47-9)12-13-49-30(35)46-8/h11,20-25,27,30,43H,12-17H2,1-10H3/b18-11+/t20-,21+,22-,23+,24-,25-,27+,30+,31-,32-,33+,34+,35+,36+,37+,38-/m1/s1", "smiles": "CO[C@H]1OCC[C@]1(OC)[C@@H]2C[C@@H]3O[C@]45O[C@@]2(C)[C@@]3(O)[C@@]4(C)[C@H]6[C@@]7(CO[C@]6(OC)C(=O)OC)[C@H](C[C@@H](OC(=O)C)[C@]8(CO[C@@H]5[C@H]78)C(=O)OC)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3443001, "pref_name": "1-(2,6-DIFLUOROPHENYL)-7-(3-METHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "STVFKGGBEDQFJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F2N3O3/c1-12-10-25(8-7-24-12)13-5-6-14-18(9-13)26(11-15(20(14)27)21(28)29)19-16(22)3-2-4-17(19)23/h2-6,9,11-12,24H,7-8,10H2,1H3,(H,28,29)", "smiles": "CC1CN(CCN1)c2ccc3C(=O)C(=CN(c3c2)c4c(F)cccc4F)C(=O)O"}, {"compound_id": 3222758, "pref_name": "(CARBOXYMETHYL)DIMETHYL(1-OXOOCTADECYL)AMMONIUM HYDROXIDE", "inchikey": "FLBSTBFNHMWAQO-UHFFFAOYSA-N", "inchi": "InChI=1/C22H43NO3.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23(2,3)20-22(25)26;/h4-20H2,1-3H3;1H2", "smiles": "[OH-].O=C(O)C[N+](C(=O)CCCCCCCCCCCCCCCCC)(C)C"}, {"compound_id": 3253006, "pref_name": "2,2'-DIPYRIDYL DISULFIDE", "inchikey": "HAXFWIACAGNFHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2S2/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h1-8H", "smiles": "S(Sc1ncccc1)c1ccccn1"}, {"compound_id": 3238122, "pref_name": "ROTTLERIN", "inchikey": "DEZFNHCVIZBHBI-ZHACJKMWSA-N", "inchi": "InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+", "smiles": "CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)C=CC4=CC=CC=C4)OC(C=C3)(C)C)O)O"}, {"compound_id": 3216157, "pref_name": "1,3-DIMETHYLOLUREA", "inchikey": "QUBQYFYWUJJAAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O3/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8)", "smiles": "OCNC(=O)NCO"}, {"compound_id": 3437114, "pref_name": "4-(1-(2,2-DIMETHYLCHROMAN-6-YL)-3-PHENYLPROP-2-YNYL)MORPHOLINE", "inchikey": "VVOHJSPSIODLNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO2/c1-24(2)13-12-21-18-20(9-11-23(21)27-24)22(25-14-16-26-17-15-25)10-8-19-6-4-3-5-7-19/h3-7,9,11,18,22H,12-17H2,1-2H3", "smiles": "CC1(C)CCc2cc(ccc2O1)C(C#Cc3ccccc3)N4CCOCC4"}, {"compound_id": 3437533, "pref_name": "2-[3-(3-IMIDAZOL-1-YL-PROPOXY)-4-METHOXYBENZYLIDENE]-INDAN-1-ONE", "inchikey": "IDAGOVAIJMYEMA-CPNJWEJPSA-N", "inchi": "InChI=1S/C23H22N2O3/c1-27-21-8-7-17(13-19-15-18-5-2-3-6-20(18)23(19)26)14-22(21)28-12-4-10-25-11-9-24-16-25/h2-3,5-9,11,13-14,16H,4,10,12,15H2,1H3/b19-13+", "smiles": "COc1ccc(\\C=C\\2/Cc3ccccc3C2=O)cc1OCCCn4ccnc4"}, {"compound_id": 3240905, "pref_name": "2-[3-(TRIFLUOROMETHYL)PHENOXY]PYRIDINE-3-CARBOXYLIC ACID", "inchikey": "OBRGOFGSXWAVNZ-UHFFFAOYSA-N", "inchi": "OC(=O)C1=C(OC2=CC=CC(=C2)C(F)(F)F)N=CC=C1", "smiles": "C1=CC(=CC(=C1)C(F)(F)F)OC2=NC=CC=C2C(=O)O"}, {"compound_id": 3252239, "pref_name": "ABT-773", "inchikey": "PENDGIOBPJLVBT-ONLVEXIXSA-N", "inchi": "InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C"}, {"compound_id": 2125956, "pref_name": "BENZYDAMINE HYDROCHLORIDE", "inchikey": "HNNIWKQLJSNAEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O.ClH/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H", "smiles": "CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12.Cl"}, {"compound_id": 3239756, "pref_name": "2',3',4'-TRICHLOROACETOPHENONE", "inchikey": "BXJZZJYNVIDEKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3", "smiles": "CC(=O)c1c(Cl)c(Cl)c(Cl)cc1"}, {"compound_id": 3448689, "pref_name": "(E)-1-(2-CHLOROBENZYL)-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "DNGPWHWVQCMMPB-SRZZPIQSSA-N", "inchi": "InChI=1S/C19H13ClN4O3/c20-15-6-2-1-5-13(15)12-23-17-8-4-3-7-16(17)22-19(23)21-11-14-9-10-18(27-14)24(25)26/h1-11H,12H2/b21-11+", "smiles": "[O-][N+](=O)c1oc(\\C=N\\c2nc3ccccc3n2Cc4ccccc4Cl)cc1"}, {"compound_id": 3438387, "pref_name": "(R)-3-(2-(HYDROXYMETHYL)-2,3-DIHYDRO-1H-PYRROLO[1,2-A]INDOL-9-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "JEYIVUACXGJPOA-CYBMUJFWSA-N", "inchi": "InChI=1S/C22H19N3O3/c26-12-13-10-17-18(15-8-4-5-9-16(15)25(17)11-13)19-20(22(28)24-21(19)27)23-14-6-2-1-3-7-14/h1-9,13,26H,10-12H2,(H2,23,24,27,28)/t13-/m1/s1", "smiles": "OC[C@@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc5n2C1"}, {"compound_id": 3256762, "pref_name": "DIALLYL PHTHALATE", "inchikey": "QUDWYFHPNIMBFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2", "smiles": "C=CCOC(=O)c1ccccc1C(=O)OCC=C"}, {"compound_id": 2318663, "pref_name": "SULFAMETHAZINE", "inchikey": "ASWVTGNCAZCNNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)", "smiles": "Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1"}, {"compound_id": 3227307, "pref_name": "2,4-NONADIENAL, (2E,4E)-", "inchikey": "ZHHYXNZJDGDGPJ-BSWSSELBSA-N", "inchi": "InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7+", "smiles": "CCCCC=CC=CC=O"}, {"compound_id": 2127754, "pref_name": "PEVONEDISTAT", "inchikey": "MPUQHZXIXSTTDU-QXGSTGNESA-N", "inchi": "InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1", "smiles": "NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O"}, {"compound_id": 3435996, "pref_name": "3,3-DIETHYL-4,5-DIHYDRO-5-(4-[2-HYDROXYPHENYL]PIPERAZINYLMETHYL)-2(3H)-FURANONE", "inchikey": "XDHTVNFHXCWWAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28N2O3/c1-3-19(4-2)13-15(24-18(19)23)14-20-9-11-21(12-10-20)16-7-5-6-8-17(16)22/h5-8,15,22H,3-4,9-14H2,1-2H3", "smiles": "CCC1(CC)CC(CN2CCN(CC2)c3ccccc3O)OC1=O"}, {"compound_id": 3429086, "pref_name": "5,6-DIMETHOXY-2-[4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-PHENOXY]-INDAN-1-ONE ", "inchikey": "OBFMYCZUKGNJGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O4/c1-24-8-10-25(11-9-24)15-16-4-6-18(7-5-16)29-22-13-17-12-20(27-2)21(28-3)14-19(17)23(22)26/h4-7,12,14,22H,8-11,13,15H2,1-3H3", "smiles": "COc1cc2CC(Oc3ccc(CN4CCN(C)CC4)cc3)C(=O)c2cc1OC"}, {"compound_id": 3443618, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID[4-(3-METHYPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "SARGMUQDRNKSOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23ClN4O5S/c1-17-4-2-5-19(14-17)32-39(37,38)20-9-7-18(8-10-20)31-28(36)23-16-33(12-13-34)26-21-6-3-11-30-25(21)24(29)15-22(26)27(23)35/h2-11,14-16,32,34H,12-13H2,1H3,(H,31,36)", "smiles": "Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(Cl)c5ncccc45)C3=O)cc2)c1"}, {"compound_id": 3195692, "pref_name": "AVE5638", "inchikey": "FTLQSQQQFMZPKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2", "smiles": "C1CN(CCC1C2=CC(=CC=C2)CN)C(=O)C3=CC=C(O3)C#CC4=CC=CC=C4F"}, {"compound_id": 3211220, "pref_name": "MTBSTFA = N-METHYL-N (TERTBUTYLDIMETHYLSILYTL)-TRIFLUOROACETAMID", "inchikey": "QRKUHYFDBWGLHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18F3NOSi/c1-8(2,3)15(5,6)13(4)7(14)9(10,11)12/h1-6H3", "smiles": "CN(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C"}, {"compound_id": 3433654, "pref_name": "2,5-DICHLORO-N-(16-OXOOXACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "QSMOGZBEEKSEPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31Cl2NO4S/c22-17-13-14-19(23)20(16-17)29(26,27)24-18-10-7-5-3-1-2-4-6-8-12-21(25)28-15-9-11-18/h13-14,16,18,24H,1-12,15H2", "smiles": "Clc1ccc(Cl)c(c1)S(=O)(=O)NC2CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3218284, "pref_name": "FOSQUIDONE", "inchikey": "UXTSQCOOUJTIAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22NO6P/c1-17-20-11-6-5-10-19(20)14-29-15-22-25(26(17)29)27(30)21-12-7-13-23(24(21)28(22)31)35-36(32,33)34-16-18-8-3-2-4-9-18/h2-13,15,17H,14,16H2,1H3,(H,32,33)", "smiles": "CC1c2ccccc2Cn3cc4C(=O)c5c(O[P](O)(=O)OCc6ccccc6)cccc5C(=O)c4c13"}, {"compound_id": 3442562, "pref_name": "N-METHYL-1-(QUINOLIN-8-YL)-N-(QUINOLIN-8-YLMETHYL)METHANAMINE", "inchikey": "BUQDEQMGYSRBCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3/c1-24(14-18-8-2-6-16-10-4-12-22-20(16)18)15-19-9-3-7-17-11-5-13-23-21(17)19/h2-13H,14-15H2,1H3", "smiles": "CN(Cc1cccc2cccnc12)Cc3cccc4cccnc34"}, {"compound_id": 3233910, "pref_name": "1,1,1,3,3-PENTAFLUORO-3-METHOXY-2-(TRIFLUOROMETHYL)PROPANE", "inchikey": "AQHKYFLVHBIQMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4F8O/c1-14-5(12,13)2(3(6,7)8)4(9,10)11/h2H,1H3", "smiles": "COC(F)(F)C(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3457001, "pref_name": "O,O'-DIMETHYL ALPHA-(3-TRIFLUOROMETHYLPHENOXYACETOXY)-ALPHA-(PYRID-2-YL)METHYLPHOSPHONATE", "inchikey": "GDQIEMYYSPUKAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17F3NO6P/c1-24-28(23,25-2)16(14-8-3-4-9-21-14)27-15(22)11-26-13-7-5-6-12(10-13)17(18,19)20/h3-10,16H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(c1)C(F)(F)F)c2ccccn2"}, {"compound_id": 3455469, "pref_name": "N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)-N-(4-NITROPHENYL)ACETAMIDE", "inchikey": "QENYTSXOBFFWLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F3N3O5/c1-8-12(14(15,16)17)18-25-13(8)24-7-11(21)19(2)9-3-5-10(6-4-9)20(22)23/h3-6H,7H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3260582, "pref_name": "ISOPROPYL PYRAZINECARBOXYLATE", "inchikey": "UQIVGDUWRUPYRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-6(2)12-8(11)7-5-9-3-4-10-7/h3-6H,1-2H3", "smiles": "CC(C)OC(=O)c1cnccn1"}, {"compound_id": 3216672, "pref_name": "N-(3-AMINOPROPYL)STEARAMIDE, N-(3-(STEAROYLAMINO)PROPYL) DERIVATIVE", "inchikey": "DLGIIVIYELBMDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H85N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41(46)44-38-34-40-45(39-33-37-43)42(47)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40,43H2,1-2H3,(H,44,46)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCN(CCCN)C(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3200824, "pref_name": "2,6-BIS(1-METHYLPROPYL)-M-CRESOL", "inchikey": "VTCAMIHYZSBDHC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-6-10(3)13-9-8-12(5)14(15(13)16)11(4)7-2/h8-11,16H,6-7H2,1-5H3", "smiles": "OC=1C(=CC=C(C1C(C)CC)C)C(C)CC"}, {"compound_id": 2127310, "pref_name": "MECLIZINE", "inchikey": "OCJYIGYOJCODJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3", "smiles": "Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1"}, {"compound_id": 3458650, "pref_name": "4-BROMO-1-HYDROXYANTHRAQUINONE", "inchikey": "PESCKGLGPVJVRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7BrO3/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,16H", "smiles": "Oc1ccc(Br)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3453539, "pref_name": "4-CHLORO-N-(4-(DIFLUOROMETHOXY)BENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "IAXSDLVOOLYWOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClF2N3O2/c1-3-11-12(16)13(21(2)20-11)14(22)19-8-9-4-6-10(7-5-9)23-15(17)18/h4-7,15H,3,8H2,1-2H3,(H,19,22)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(OC(F)F)cc2)c1Cl"}, {"compound_id": 3430064, "pref_name": "4',5-DI-N-PROPOXY-7-GEM-DIFLUOROMETHYLENATED GENISTEIN", "inchikey": "MPPSPYOQYYUHON-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22F2O5/c1-3-9-26-15-7-5-14(6-8-15)17-13-28-19-12-16(29-22(23)24)11-18(27-10-4-2)20(19)21(17)25/h5-8,11-13,22H,3-4,9-10H2,1-2H3", "smiles": "CCCOc1ccc(cc1)C2=COc3cc(OC(F)F)cc(OCCC)c3C2=O"}, {"compound_id": 3198611, "pref_name": "TRILETIDE", "inchikey": "ZHAGGRWTJXROKV-OTKIHZFJSA-N", "inchi": "InChI=1S/C27H31N5O5/c1-18(33)30-22(13-19-9-5-3-6-10-19)25(34)31-23(14-20-11-7-4-8-12-20)26(35)32-24(27(36)37-2)15-21-16-28-17-29-21/h3-12,16-17,22-24H,13-15H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35)/t22-,23?,24-/m0/s1", "smiles": "COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(C)=O"}, {"compound_id": 3447596, "pref_name": "1-(1H-PYRROL-2-YL)PENTANE-1,3-DIONE", "inchikey": "FMCPUIHSUJLCIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-7(11)6-9(12)8-4-3-5-10-8/h3-5,10H,2,6H2,1H3", "smiles": "CCC(=O)CC(=O)c1ccc[nH]1"}, {"compound_id": 3427338, "pref_name": "N-(3-((6,8-BIS(DIMETHYLAMINO)-9H-PURIN-9-YL)METHYL)PHENYL)FORMAMIDE ", "inchikey": "SIOLCBSXVMEFJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N7O/c1-22(2)15-14-16(19-10-18-15)24(17(21-14)23(3)4)9-12-6-5-7-13(8-12)20-11-25/h5-8,10-11H,9H2,1-4H3,(H,20,25)", "smiles": "CN(C)c1ncnc2c1nc(N(C)C)n2Cc3cccc(NC=O)c3"}, {"compound_id": 3194664, "pref_name": "CIZOLIRTINE", "inchikey": "DCMJBKFKXGPPMT-OAHLLOKOSA-N", "inchi": "InChI=1S/C15H21N3O/c1-17(2)11-12-19-15(13-7-5-4-6-8-13)14-9-10-16-18(14)3/h4-10,15H,11-12H2,1-3H3/t15-/m1/s1", "smiles": "CN(C)CCO[C@H](c1ccccc1)c2ccnn2C"}, {"compound_id": 3454758, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((2-(2,3,4-TRICHLOROPHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "SCSBQHSKNBMWSV-SDNWHVSQSA-N", "inchi": "InChI=1S/C23H17Cl3F3N3O4/c1-34-11-14(21(33)35-2)13-6-4-3-5-12(13)10-36-18-9-17(23(27,28)29)31-22(32-18)30-16-8-7-15(24)19(25)20(16)26/h3-9,11H,10H2,1-2H3,(H,30,31,32)/b14-11+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3ccc(Cl)c(Cl)c3Cl)n2)C(F)(F)F"}, {"compound_id": 3448961, "pref_name": "2-ALLYL-1-METHOXY-4-PROPOXYBENZENE", "inchikey": "HRQYZNPNHWCOQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-4-6-11-10-12(15-9-5-2)7-8-13(11)14-3/h4,7-8,10H,1,5-6,9H2,2-3H3", "smiles": "CCCOc1ccc(OC)c(CC=C)c1"}, {"compound_id": 3204138, "pref_name": ".GAMMA.-TERPINEOL", "inchikey": "NNRLDGQZIVUQTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h11H,4-7H2,1-3H3", "smiles": "CC(=C1CCC(C)(O)CC1)C"}, {"compound_id": 3460758, "pref_name": "2-(2-(4-METHYLPIPERAZIN-1-YL)-4-PHENYLTHIAZOL-5-YL)-3-(PHENYLAMINO)QUINAZOLIN-4(3H)-ONE", "inchikey": "OKTGKWQUEQACPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N6OS/c1-32-16-18-33(19-17-32)28-30-24(20-10-4-2-5-11-20)25(36-28)26-29-23-15-9-8-14-22(23)27(35)34(26)31-21-12-6-3-7-13-21/h2-15,31H,16-19H2,1H3", "smiles": "CN1CCN(CC1)c2nc(c3ccccc3)c(s2)C4=Nc5ccccc5C(=O)N4Nc6ccccc6"}, {"compound_id": 3207129, "pref_name": "5-METHYL-1H-4-CARBOXYLIC ACID", "inchikey": "ULHLTDXPKWELHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)", "smiles": "Cc1c(nc[nH]1)C(=O)O"}, {"compound_id": 3216294, "pref_name": "ISOBUTYL-3-(METHYLTHIO)BUTYRATE", "inchikey": "RRGSLXQIRFOAEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)COC(=O)CC(C)SC"}, {"compound_id": 3213510, "pref_name": "3-ETHYLHEPTYL 4-METHYLOCTYL PHTHALATE", "inchikey": "IUYBJQLDYPVZHG-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-5-8-13-21(4)14-12-19-29-25(27)23-16-10-11-17-24(23)26(28)30-20-18-22(7-3)15-9-6-2/h10-11,16-17,21-22H,5-9,12-15,18-20H2,1-4H3", "smiles": "O=C(OCCCC(C)CCCC)C=1C=CC=CC1C(=O)OCCC(CC)CCCC"}, {"compound_id": 3224236, "pref_name": "SILICIC ACID, POTASSIUM SALT", "inchikey": "WMWBFVSTSRDWRL-UHFFFAOYSA-N", "inchi": "InChI=1S/K.HO3Si/c;1-4(2)3/h;1H/q+1;-1", "smiles": "[K+].O[Si]([O-])=O"}, {"compound_id": 3434658, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-2,2,4-TRIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "QHPPPCDCWLXZAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N2O3/c1-15-11-16(2)13-18(12-15)23(29)27(24(4,5)6)26-22(28)19-9-10-21-20(17(19)3)14-25(7,8)30-21/h9-13H,14H2,1-8H3,(H,26,28)", "smiles": "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc3OC(C)(C)Cc3c2C)C(C)(C)C"}, {"compound_id": 3442687, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-ETHOXY-4,1-PHENYLENE)BIS(2-(2-(DIETHYLAMINO)ETHYLAMINO)ACETATE)", "inchikey": "LFISOHASIAJBPL-HBKJEHTGSA-N", "inchi": "InChI=1S/C39H56N4O8/c1-7-42(8-2)23-21-40-28-38(46)50-34-19-15-30(25-36(34)48-11-5)13-17-32(44)27-33(45)18-14-31-16-20-35(37(26-31)49-12-6)51-39(47)29-41-22-24-43(9-3)10-4/h13-20,25-26,40-41H,7-12,21-24,27-29H2,1-6H3/b17-13+,18-14+", "smiles": "CCOc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CNCCN(CC)CC)c(OCC)c2)ccc1OC(=O)CNCCN(CC)CC"}, {"compound_id": 3203300, "pref_name": "2-(CYCLOHEXYLOXY)CYCLOHEXAN-1-OL", "inchikey": "GBQDQIHYVCMANU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h10-13H,1-9H2", "smiles": "OC1CCCCC1OC2CCCCC2"}, {"compound_id": 3436080, "pref_name": "3-CYCLOHEXYLMETHYL 5-METHYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "NWEUUAILIYXQCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26ClN3O4/c1-11-14(19(25)27-3)16(17-18(21)23-10-22-17)15(12(2)24-11)20(26)28-9-13-7-5-4-6-8-13/h10,13,16,24H,4-9H2,1-3H3,(H,22,23)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OCC3CCCCC3)C"}, {"compound_id": 3224685, "pref_name": "2-(2-ETHYLCYCLOHEPTYL)ETHYL CYANOACETATE", "inchikey": "MWRFTVDLCGREAK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H23NO2/c1-2-12-6-4-3-5-7-13(12)9-11-17-14(16)8-10-15/h12-13H,2-9,11H2,1H3", "smiles": "N#CCC(=O)OCCC1CCCCCC1CC"}, {"compound_id": 3220882, "pref_name": "CINANSERIN", "inchikey": "RSUVYMGADVXGOU-BUHFOSPRSA-N", "inchi": "InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)/b14-13+", "smiles": "[H+].[Cl-].CN(C)CCCSc1ccccc1NC(=O)C=Cc2ccccc2"}, {"compound_id": 3225802, "pref_name": "PROP-2-YNYL 2-[4-[(3,5-DICHLORO-2-PYRIDYL)OXY]PHENOXY]PROPIONATE", "inchikey": "ASALLPQQHGTWEF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H13Cl2NO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3", "smiles": "O=C(OCC#C)C(OC1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1)C"}, {"compound_id": 3446510, "pref_name": "BETA-CITRONELLENE", "inchikey": "FUDNBFMOXDUIIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3", "smiles": "CC(CCC=C(C)C)C=C"}, {"compound_id": 3444187, "pref_name": "(+)-(S)-3-(1-(BENZO[D][1,3]DIOXOL-5-YL)-2-(2-METHOXY-4-METHYLPHENYLSULFONAMIDO)-2-OXOETHYL)-1-METHYL-1H-INDOLE-6-CARBOXYLIC ACID", "inchikey": "RXNZJEAMURXNLG-VWLOTQADSA-N", "inchi": "InChI=1S/C27H24N2O8S/c1-15-4-9-24(23(10-15)35-3)38(33,34)28-26(30)25(16-6-8-21-22(12-16)37-14-36-21)19-13-29(2)20-11-17(27(31)32)5-7-18(19)20/h4-13,25H,14H2,1-3H3,(H,28,30)(H,31,32)/t25-/m0/s1", "smiles": "COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c2ccc3OCOc3c2)c4cn(C)c5cc(ccc45)C(=O)O"}, {"compound_id": 3247140, "pref_name": "2-[3-[2-(2,4-DI-TERT-PENTYL)PHENOXY]BUTYRYLAMINO]PHENYL]-1-[N-(2-METHOXYPHENYL)CARBAMOYL]-2-OXOETHYL ACETATE", "inchikey": "OPZPPMXBESQJPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H48N2O7/c1-10-30(47-31-21-20-26(37(5,6)11-2)23-28(31)38(7,8)12-3)35(43)39-27-17-15-16-25(22-27)33(42)34(46-24(4)41)36(44)40-29-18-13-14-19-32(29)45-9/h13-23,30,34H,10-12H2,1-9H3,(H,39,43)(H,40,44)", "smiles": "CCC(Oc1ccc(cc1C(C)(C)CC)C(C)(C)CC)C(=O)Nc2cccc(c2)C(=O)C(OC(C)=O)C(=O)Nc3ccccc3OC"}, {"compound_id": 3221744, "pref_name": "ISOBUTYL 3-PHENYLPROPIONATE", "inchikey": "NIKMBMUTZWKICN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3", "smiles": "CC(C)COC(=O)CCc1ccccc1"}, {"compound_id": 3458546, "pref_name": "1-ETHOXY-5-METHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "FOJJDEKRAKQEKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3S/c1-3-18-15-12(9(2)11(16)14-13(15)17)19-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,16,17)", "smiles": "CCON1C(=O)NC(=O)C(=C1Sc2ccccc2)C"}, {"compound_id": 3207364, "pref_name": "SODIUM 6-AMINO-4-HYDROXY-5-[[2-(PHENOXYSULPHONYL)PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "DWJGKWGUTNRSPV-UHFFFAOYSA-M", "inchi": "InChI=1/C22H17N3O7S2.Na/c23-17-11-10-14-12-16(33(27,28)29)13-19(26)21(14)22(17)25-24-18-8-4-5-9-20(18)34(30,31)32-15-6-2-1-3-7-15;/h1-13,26H,23H2,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC=3C=CC=CC3S(=O)(=O)OC=4C=CC=CC4)=C1"}, {"compound_id": 3254967, "pref_name": "CHLOROSULFURIC ACID, ETHYL ESTER", "inchikey": "ASKHTHDBINVNFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5ClO3S/c1-2-6-7(3,4)5/h2H2,1H3", "smiles": "CCOS(=O)(=O)Cl"}, {"compound_id": 3254410, "pref_name": "4-UNDECYLOXYBENZOIC ACID", "inchikey": "NEJZHJHZOUISSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20/h11-14H,2-10,15H2,1H3,(H,19,20)", "smiles": "CCCCCCCCCCCOc1ccc(cc1)C(O)=O"}, {"compound_id": 3430121, "pref_name": "5-HEXYL-2-(PYRIDIN-3-YLOXY)PHENOL", "inchikey": "MMFBADBXBVJXTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO2/c1-2-3-4-5-7-14-9-10-17(16(19)12-14)20-15-8-6-11-18-13-15/h6,8-13,19H,2-5,7H2,1H3", "smiles": "CCCCCCc1ccc(Oc2cccnc2)c(O)c1"}, {"compound_id": 3204914, "pref_name": "O-(1-PHENYLETHYL)PHENOL", "inchikey": "WYZIVNCBUWDCOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O/c1-11(12-7-3-2-4-8-12)13-9-5-6-10-14(13)15/h2-11,15H,1H3", "smiles": "OC=1C=CC=CC1C(C=2C=CC=CC2)C"}, {"compound_id": 3202632, "pref_name": "DIETHYL ETHOXYMETHYLENEMALONATE", "inchikey": "LTMHNWPUDSTBKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O5/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3/h7H,4-6H2,1-3H3", "smiles": "CCOC=C(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3429330, "pref_name": "2-(4-((4-(BENZYLCARBAMOYL)-4'-CHLOROBIPHENYL-2-YL)METHOXY)PHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "RLWMUNJYSAVUMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H36ClN3O4/c42-33-17-11-28(12-18-33)36-21-15-30(40(46)43-25-27-7-3-1-4-8-27)23-32(36)26-49-35-19-13-29(14-20-35)39-44-37-24-31(41(47)48)16-22-38(37)45(39)34-9-5-2-6-10-34/h1,3-4,7-8,11-24,34H,2,5-6,9-10,25-26H2,(H,43,46)(H,47,48)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4cc(ccc4c5ccc(Cl)cc5)C(=O)NCc6ccccc6)cc3)n2C7CCCCC7"}, {"compound_id": 3259499, "pref_name": "ETHYL 1-BENZYL-4-(PHENYLAMINO)PIPERIDINE-4-CARBOXYLATE", "inchikey": "CPDREELMVQAIKC-UHFFFAOYSA-N", "inchi": "InChI=1/C21H26N2O2/c1-2-25-20(24)21(22-19-11-7-4-8-12-19)13-15-23(16-14-21)17-18-9-5-3-6-10-18/h3-12,22H,2,13-17H2,1H3", "smiles": "O=C(OCC)C1(NC=2C=CC=CC2)CCN(CC=3C=CC=CC3)CC1"}, {"compound_id": 3197517, "pref_name": "2,3-BIS(OCTADECYLOXY)PROPAN-1-OL", "inchikey": "QEHCYTDFERPPPU-UHFFFAOYSA-N", "inchi": "InChI=1/C39H80O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-38-39(37-40)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3", "smiles": "OCC(OCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3240230, "pref_name": "5-((S)-3-METHYLAMINO-1-THIOPHEN-2-YL-PROPOXY)-NAPHTHALEN-2-OL", "inchikey": "LEIFDHLVPBJTIV-KRWDZBQOSA-N", "inchi": "InChI=1S/C18H19NO2S/c1-19-10-9-17(18-6-3-11-22-18)21-16-5-2-4-13-12-14(20)7-8-15(13)16/h2-8,11-12,17,19-20H,9-10H2,1H3/t17-/m0/s1", "smiles": "CNCC[C@@H](c1cccs1)Oc1cccc2cc(ccc12)O"}, {"compound_id": 3203364, "pref_name": "N2-[(TERT-BUTOXY)CARBONYL]-L-GLUTAMINE", "inchikey": "VVNYDCGZZSTUBC-LURJTMIESA-N", "inchi": "InChI=1/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CCC(=O)N"}, {"compound_id": 3432648, "pref_name": "(+) NEOMENTHOL", "inchikey": "NOOLISFMXDJSKH-UTLUCORTSA-N", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O"}, {"compound_id": 3215345, "pref_name": "1-(2'-NITRO(1,1'-BIPHENYL)-4-YL)ETHAN-1-ONE", "inchikey": "MTZQSMJVDMLVAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO3/c1-10(16)11-6-8-12(9-7-11)13-4-2-3-5-14(13)15(17)18/h2-9H,1H3", "smiles": "CC(=O)c1ccc(cc1)c1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3254321, "pref_name": "(CARBOXYMETHYL)DIMETHYL-3-[(1-OXODECYL)AMINO]PROPYLAMMONIUM HYDROXIDE", "inchikey": "SWBUAJQBAUEDGM-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34N2O3.H2O/c1-4-5-6-7-8-9-10-12-16(20)18-13-11-14-19(2,3)15-17(21)22;/h4-15H2,1-3H3,(H-,18,20,21,22);1H2", "smiles": "[OH-].O=C(O)C[N+](C)(C)CCCNC(=O)CCCCCCCCC"}, {"compound_id": 3446399, "pref_name": "ETHYL 2-(5-BENZYLIDENE-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "FFOKNWNZMBHIPC-FLIBITNWSA-N", "inchi": "InChI=1S/C14H13NO4S/c1-2-19-12(16)9-15-13(17)11(20-14(15)18)8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/b11-8-", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C/c2ccccc2)\\C1=O"}, {"compound_id": 3214014, "pref_name": "4-HYDROXY-3,5-DIMETHYLBENZOIC ACID", "inchikey": "OMNHTTWQSSUZHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3,(H,11,12)", "smiles": "Cc1cc(cc(C)c1O)C(=O)O"}, {"compound_id": 3201297, "pref_name": "N,N'-(9,10-DIHYDRO-4,8-DIHYDROXY-9,10-DIOXOANTHRACENE-1,5-DIYL)BIS(4-METHYLBENZAMIDE)", "inchikey": "QFZQJMRTQPNEEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22N2O6/c1-15-3-7-17(8-4-15)29(37)31-19-11-13-21(33)25-23(19)27(35)26-22(34)14-12-20(24(26)28(25)36)32-30(38)18-9-5-16(2)6-10-18/h3-14,33-34H,1-2H3,(H,31,37)(H,32,38)", "smiles": "Cc1ccc(cc1)C(=O)Nc1c2C(=O)c3c(O)ccc(NC(=O)c4ccc(C)cc4)c3C(=O)c2c(O)cc1"}, {"compound_id": 3213688, "pref_name": "3-(ALLYLOXY)OXETANE", "inchikey": "NONFBYUIHZQHQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-2-3-8-6-4-7-5-6/h2,6H,1,3-5H2", "smiles": "C=CCOC1COC1"}, {"compound_id": 3223516, "pref_name": "PERFLUOROOCTANESULFONATE", "inchikey": "YFSUTJLHUFNCNZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)/p-1", "smiles": "[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3236557, "pref_name": "3-(HYDROXYMETHYL)PYROCATECHOL", "inchikey": "UBFALTGHGHULNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c8-4-5-2-1-3-6(9)7(5)10/h1-3,8-10H,4H2", "smiles": "OCc1c(O)c(O)ccc1"}, {"compound_id": 3211183, "pref_name": "CARACEMIDE", "inchikey": "JURAJLFHWXNPHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3O4/c1-4(10)9(5(11)7-2)13-6(12)8-3/h1-3H3,(H,7,11)(H,8,12)", "smiles": "CNC(=O)ON(C(C)=O)C(=O)NC"}, {"compound_id": 3209178, "pref_name": "(3,4-DIFLUOROPHENYL)ACETONITRILE", "inchikey": "GNPYERUNJMDEFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2", "smiles": "N#CCC1=CC=C(F)C(F)=C1"}, {"compound_id": 3247054, "pref_name": "EINECS 277-800-3", "inchikey": 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"pref_name": "CANBISOL", "inchikey": "UEKGZFCGRQYMRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,17-19,25-26H,6-12,15H2,1-5H3", "smiles": "CCCCCCC(C)(C)c1cc(O)c2C3CC(O)CCC3C(C)(C)Oc2c1"}, {"compound_id": 3249052, "pref_name": "1,4-BENZENEDIOL, 2,5-DICHLORO-", "inchikey": "AYNPIRVEWMUJDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H", "smiles": "Oc1cc(Cl)c(O)cc1Cl"}, {"compound_id": 3252803, "pref_name": "ALUMINIUM LITHIUM SILICATE", "inchikey": "VZXZMDAYEZGCOG-UHFFFAOYSA-N", "inchi": "InChI=1/Al.Li.O3Si/c;;1-4(2)3/q+3;+1;-2", "smiles": "[Li+].[Al+3].[O-][Si](=O)[O-]"}, {"compound_id": 3246541, "pref_name": "GLUCOIBERVERIN (3-METHYLTHIOPROPYL-GS)", "inchikey": "ZCZCVJVUJGULMO-ZHVGPZTNSA-N", "smiles": "CSCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3235522, "pref_name": "GLUCOSINALBIN", "inchikey": "WWBNBPSEKLOHJU-LPUQOGTASA-N", "inchi": "InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1", "smiles": "C1=CC(=CC=C1CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O"}, {"compound_id": 3207657, "pref_name": "1-(2,6-XYLYL)THIOUREA", "inchikey": "ASNKJUONFPQYPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2S/c1-6-4-3-5-7(2)8(6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)", "smiles": "Cc1cccc(C)c1NC(=S)N"}, {"compound_id": 3428649, "pref_name": "1N,4N-DI[4-AMINO(IMINO)METHYLPHENYL]TEREPHTALAMIDE ", "inchikey": "BSZRBFBSRCZEFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N6O2/c23-19(24)13-5-9-17(10-6-13)27-21(29)15-1-2-16(4-3-15)22(30)28-18-11-7-14(8-12-18)20(25)26/h1-12H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)", "smiles": "NC(=N)c1ccc(NC(=O)c2ccc(cc2)C(=O)Nc3ccc(cc3)C(=N)N)cc1"}, {"compound_id": 3239652, "pref_name": "7-DEHYDROSITOSTEROL", "inchikey": "ARVGMISWLZPBCH-XHVHEOSNSA-N", "inchi": 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"InChI=1S/C22H15N5O/c23-14-15-8-10-17(11-9-15)25-22-24-13-12-20(26-22)21(27-28)19-7-3-5-16-4-1-2-6-18(16)19/h1-13,28H,(H,24,25,26)/b27-21-", "smiles": "O\\N=C(/c1ccnc(Nc2ccc(cc2)C#N)n1)\\c3cccc4ccccc34"}, {"compound_id": 3429049, "pref_name": "1,3-DICHLORO-5-[2-(3-TRIFLUOROMETHYL-PHENYL)-ETHYL]-BENZENE ", "inchikey": "FVJGGSMODLJBMK-PLNGDYQASA-N", "inchi": "InChI=1S/C15H9Cl2F3/c16-13-7-11(8-14(17)9-13)5-4-10-2-1-3-12(6-10)15(18,19)20/h1-9H/b5-4-", "smiles": "FC(F)(F)c1cccc(\\C=C/c2cc(Cl)cc(Cl)c2)c1"}, {"compound_id": 3218492, "pref_name": "2-CHLORODIAZEPAM", "inchikey": "VPAYQWRBBOGGPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3", "smiles": "CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3Cl"}, {"compound_id": 3254521, "pref_name": "CARBAMIC ACID, [4-[(4-AMINOCYCLOHEXYL)METHYL]CYCLOHEXYL]-", "inchikey": "NAXYKJVXULDOFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26N2O2/c15-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)16-14(17)18/h10-13,16H,1-9,15H2,(H,17,18)/t10-,11-,12+,13-", "smiles": "NC1CCC(CC2CCC(CC2)NC(=O)O)CC1"}, {"compound_id": 3251263, "pref_name": "3-HYDROXYPYRIDINE-2-CARBONITRILE", "inchikey": "XTVFTOVNAKNVQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O/c7-4-5-6(9)2-1-3-8-5/h1-3,9H", "smiles": "Oc1cccnc1C#N"}, {"compound_id": 3253828, "pref_name": "1,2-DISTEAROYL-RAC-GLYCEROL", "inchikey": "UHUSDOQQWJGJQS-UHFFFAOYSA-N", "inchi": "InChI=1/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3", "smiles": "O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3236861, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-(ETHYLTHIO)ETHYL ESTER", "inchikey": "VMKYTTSJFPJNOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2S/c1-4-11-6-5-10-8(9)7(2)3/h2,4-6H2,1,3H3", "smiles": "CCSCCOC(=O)C(=C)C"}, {"compound_id": 3213825, "pref_name": "1-BUTANAMINE, 3-METHYL-N,N-BIS(3-METHYLBUTYL)-", "inchikey": "QKVUSSUOYHTOFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33N/c1-13(2)7-10-16(11-8-14(3)4)12-9-15(5)6/h13-15H,7-12H2,1-6H3", "smiles": "CC(C)CC[NH+](CCC(C)C)CCC(C)C"}, {"compound_id": 3210446, "pref_name": "1-BENZYLPIPERIDINE", "inchikey": "NZVZVGPYTICZBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2", "smiles": "[Cl-].C(N1CCCCC1)c1ccccc1.[H+]"}, {"compound_id": 3439312, "pref_name": "4-(3-((DIMETHYLAMINO)METHYL)-7-METHYLIMIDAZO[1,2-A]PYRIDIN-2-YL)-6-NITROBENZENE-1,3-DIOL", "inchikey": "HDPHWKYQKGOEBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O4/c1-10-4-5-20-13(9-19(2)3)17(18-16(20)6-10)11-7-12(21(24)25)15(23)8-14(11)22/h4-8,22-23H,9H2,1-3H3", "smiles": "CN(C)Cc1c(nc2cc(C)ccn12)c3cc(c(O)cc3O)[N+](=O)[O-]"}, {"compound_id": 2123216, "pref_name": "BOCEPREVIR", "inchikey": "LHHCSNFAOIFYRV-DOVBMPENSA-N", "inchi": "InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1", "smiles": "CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C"}, {"compound_id": 3453496, "pref_name": "2-(2-OXOINDOLIN-3-YLIDENE)-N-(4-(TRIFLUOROMETHOXY)PHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "NOPVIRRRZTYWKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N4O2S/c17-16(18,19)25-10-7-5-9(6-8-10)20-15(26)23-22-13-11-3-1-2-4-12(11)21-14(13)24/h1-8H,(H2,20,23,26)(H,21,22,24)", "smiles": "FC(F)(F)Oc1ccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccccc23)cc1"}, {"compound_id": 2123138, "pref_name": "BACLOFEN", "inchikey": "KPYSYYIEGFHWSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)", "smiles": "NCC(CC(=O)O)c1ccc(Cl)cc1"}, {"compound_id": 3456380, "pref_name": "3-TIGLOYL MELIACARPIN", "inchikey": "AZLKRZQVQVJSAF-LVTHOKQZSA-N", "inchi": "InChI=1S/C32H42O12/c1-7-14(2)24(35)43-23-19-21-27(3,12-40-19)16(33)11-17(34)30(21)13-41-20(25(36)38-6)22(30)28(23,4)32-18-10-15(29(32,5)44-32)31(37)8-9-39-26(31)42-18/h7-9,15-23,26,33-34,37H,10-13H2,1-6H3/b14-7+/t15-,16-,17+,18+,19-,20+,21+,22+,23-,26+,27-,28+,29+,30+,31+,32+/m1/s1", "smiles": "COC(=O)[C@H]1OC[C@@]23[C@@H](O)C[C@@H](O)[C@@]4(C)CO[C@@H]([C@@H](OC(=O)\\C(=C\\C)\\C)[C@](C)([C@H]12)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OC=C[C@]78O)[C@H]34"}, {"compound_id": 3456005, "pref_name": "4-CHLORO-3-METHYLPHENYL DIETHYLCARBAMATE", "inchikey": "ZUJJLVPPYIIDDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClNO2/c1-4-14(5-2)12(15)16-10-6-7-11(13)9(3)8-10/h6-8H,4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)Oc1ccc(Cl)c(C)c1"}, {"compound_id": 3201232, "pref_name": "SODIUM 2-[7-(DIETHYLAMINO)-2-OXO-2H-1-BENZOPYRAN-3-YL]-1H-BENZIMIDAZOLESULPHONATE", "inchikey": "SAIBMELRJGTEPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O5S/c1-3-22(4-2)14-10-9-13-11-15(20(24)28-18(13)12-14)19-21-16-7-5-6-8-17(16)23(19)29(25,26)27/h5-12H,3-4H2,1-2H3,(H,25,26,27)", "smiles": "[Na+].CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4ccccc4n3[S]([O-])(=O)=O"}, {"compound_id": 3208073, "pref_name": "HEPTYL BUTANOATE", "inchikey": "JPQHLIYIQARLQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3", "smiles": "CCCCCCCOC(=O)CCC"}, {"compound_id": 3238712, "pref_name": "1-BROMO-2,3,4,5-TETRAFLUOROBENZENE", "inchikey": "BUYSIDPAOVWMQX-UHFFFAOYSA-N", "inchi": "InChI=1/C6HBrF4/c7-2-1-3(8)5(10)6(11)4(2)9/h1H", "smiles": "FC=1C=C(Br)C(F)=C(F)C1F"}, {"compound_id": 3201255, "pref_name": "3-CARBAMOYL-2,5,6-TRICHLORO-4-HYDROXYBENZOIC ACID", "inchikey": "YAVGWDLQCCUULD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl3NO4/c9-3-1(8(15)16)4(10)5(11)6(13)2(3)7(12)14/h13H,(H2,12,14)(H,15,16)", "smiles": "NC(=O)c1c(O)c(Cl)c(Cl)c(C(O)=O)c1Cl"}, {"compound_id": 3434770, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL UNDECANOATE", "inchikey": "JQHIJVAOMQGZJA-UKILVPOCSA-N", "inchi": "InChI=1S/C25H36O5/c1-3-4-5-6-7-8-9-10-13-21(26)29-18-19-12-11-15-25(2)22(19)24(27)30-23(25)20-14-16-28-17-20/h14,16-17,23H,3-13,15,18H2,1-2H3/t23-,25+/m0/s1", "smiles": "CCCCCCCCCCC(=O)OCC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CCC1"}, {"compound_id": 3222833, "pref_name": "ETHYL 4-[BENZYL(2-ETHOXY-2-OXOETHYL)AMINO]BUTYRATE", "inchikey": "MLUXZXWFKYDTTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H25NO4/c1-3-21-16(19)11-8-12-18(14-17(20)22-4-2)13-15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3", "smiles": "O=C(OCC)CN(CC=1C=CC=CC1)CCCC(=O)OCC"}, {"compound_id": 3217953, "pref_name": "4-METHYL-9H-FLUOREN-9-OL", "inchikey": "XYFPAZQJSNRUSG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12O/c1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14(12)15/h2-8,14-15H,1H3", "smiles": "OC1C2=CC=CC=C2C=3C(=CC=CC31)C"}, {"compound_id": 3198941, "pref_name": "1-BROMO-4-(2-ETHOXYETHOXY)BENZENE", "inchikey": "QACZJJNHOATNHA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13BrO2/c1-2-12-7-8-13-10-5-3-9(11)4-6-10/h3-6H,2,7-8H2,1H3", "smiles": "BrC1=CC=C(OCCOCC)C=C1"}, {"compound_id": 3240064, "pref_name": "2,2'-THIODIPROPANOL", "inchikey": "DUFCZJRMDGJQRR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O2S/c1-5(3-7)9-6(2)4-8/h5-8H,3-4H2,1-2H3", "smiles": "OCC(SC(C)CO)C"}, {"compound_id": 3218906, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXAHEXACOSANE-1,26-DIYL DIACRYLATE", "inchikey": "JDPZLHCKBWMLDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O12/c1-3-23(25)35-21-19-33-17-15-31-13-11-29-9-7-27-5-6-28-8-10-30-12-14-32-16-18-34-20-22-36-24(26)4-2/h3-4H,1-2,5-22H2", "smiles": "C=CC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=C"}, {"compound_id": 3260233, "pref_name": "5-ACETYL-10,11-DIHYDRO-5H-DIBENZ(B,F)AZEPIN-3-AMINE", "inchikey": "SEUMPHLDWPKWRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7,17H2,1H3", "smiles": "CC(=O)N1c2ccccc2CCc2c1cc(N)cc2"}, {"compound_id": 3235089, "pref_name": "GLYCINE, N-ETHYL-N-[(HEPTADECAFLUOROOCTYL)SULFONYL]-, ETHYL ESTER", "inchikey": "LMUUXHHNCDERBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F17NO4S/c1-3-32(5-6(33)36-4-2)37(34,35)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h3-5H2,1-2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)OCC)C"}, {"compound_id": 3256424, "pref_name": "2,4,8-TRIMETHYL-7-NONEN-2-OL", "inchikey": "QRDZETOZNQTTCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,11,13H,6,8-9H2,1-5H3", "smiles": "CC(CCC=C(C)C)CC(C)(C)O"}, {"compound_id": 3231357, "pref_name": "ACETYL CHLORIDE, PHENOXY-", "inchikey": "PKUPAJQAJXVUEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "ClC(=O)COc1ccccc1"}, {"compound_id": 3261557, "pref_name": "MC-WABA", "inchikey": "NKNOACROYYAXRI-SWBRTAFISA-N", "inchi": "InChI=1S/C52H68N8O12/c1-10-37-49(66)56-38(21-20-28(2)24-29(3)42(72-9)25-34-16-12-11-13-17-34)30(4)45(62)57-40(51(68)69)22-23-43(61)60(8)33(7)48(65)54-32(6)47(64)58-41(26-35-27-53-39-19-15-14-18-36(35)39)50(67)59-44(52(70)71)31(5)46(63)55-37/h11-21,24,27,29-32,37-38,40-42,44,53H,7,10,22-23,25-26H2,1-6,8-9H3,(H,54,65)(H,55,63)(H,56,66)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)/b21-20+,28-24+/t29-,30-,31-,32+,37-,38-,40+,41-,42-,44+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2c[NH]c3ccccc32)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3252926, "pref_name": "SQUALENE", "inchikey": "YYGNTYWPHWGJRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C"}, {"compound_id": 3197464, "pref_name": "BIS(1,3-DICHLORO-2-PROPANYL) HYDROGEN PHOSPHATE", "inchikey": "NNKRUBFJSSBFSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11Cl4O4P/c7-1-5(2-8)13-15(11,12)14-6(3-9)4-10/h5-6H,1-4H2,(H,11,12)", "smiles": "OP(=O)(OC(CCl)CCl)OC(CCl)CCl"}, {"compound_id": 3254581, "pref_name": "2-(TETRAPROPENYL)SUCCINIC ACID, MONOESTER WITH PROPANE-1,2-DIOL", "inchikey": "KOQHGSIOHVERTI-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(19(22)23)14-18(21)24-16(2)15-20/h16-17,20H,3-15H2,1-2H3,(H,22,23)", "smiles": "O=C(OC(C)CO)CC(C(=O)O)CCCCCCCCCCCC"}, {"compound_id": 3231107, "pref_name": "CITRONELLYL DODECANOATE", "inchikey": "GARTVHIDFKCTCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O2/c1-5-6-7-8-9-10-11-12-13-17-22(23)24-19-18-21(4)16-14-15-20(2)3/h15,21H,5-14,16-19H2,1-4H3", "smiles": "CCCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C"}, {"compound_id": 3440472, "pref_name": "2-(3-INDOLYL)-1,3,4-THIADIAZOLE", "inchikey": "VJCQOYLBKPDKFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N3S/c1-2-4-9-7(3-1)8(5-11-9)10-13-12-6-14-10/h1-6,11H", "smiles": "c1ccc2c(c[nH]c2c1)c3nncs3"}, {"compound_id": 3207627, "pref_name": "DECANOIC ACID, 2-HYDROXY-1-(HYDROXYMETHYL)ETHYL ESTER", "inchikey": "IYVVKFYDGRJWTR-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC(OC(CO)CO)=O"}, {"compound_id": 3220962, "pref_name": "PROCYANIDIN B3", "inchikey": "XFZJEEAOWLFHDH-AVFWISQGSA-N", "inchi": "InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1", "smiles": "O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O"}, {"compound_id": 3206755, "pref_name": "BIS[(P-AMINOPHENYL)ETHYL(2-HYDROXYETHYL)AMMONIUM] SULPHATE", "inchikey": "FGMPNNMXDQQSKP-UHFFFAOYSA-N", "inchi": "InChI=1/2C10H16N2O.H2O4S/c2*1-2-12(7-8-13)10-5-3-9(11)4-6-10;1-5(2,3)4/h2*3-6,13H,2,7-8,11H2,1H3;(H2,1,2,3,4)", "smiles": "CC[NH+](CCO)c1ccc(N)cc1.CC[NH+](CCO)c2ccc(N)cc2.[O-]S(=O)(=O)[O-]"}, {"compound_id": 3450627, "pref_name": "3-NITRO-N-(4-NITRO-2-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "VJJVGHPHZXDILF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F3N3O6S/c14-13(15,16)11-7-9(19(22)23)4-5-12(11)17-26(24,25)10-3-1-2-8(6-10)18(20)21/h1-7,17H", "smiles": "[O-][N+](=O)c1cccc(c1)S(=O)(=O)Nc2ccc(cc2C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 3235554, "pref_name": "8-HYDROXY-2 , 3 , 4-TRICHLORODIBENZOFURAN", "inchikey": "WRNMERBQJJGYCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O2/c13-8-4-7-6-3-5(16)1-2-9(6)17-12(7)11(15)10(8)14/h1-4,16H", "smiles": "Oc1ccc2oc3c(Cl)c(Cl)c(Cl)cc3c2c1"}, {"compound_id": 3250894, "pref_name": "ACETAMIDE, N-[4-[(2-PYRIDINYLAMINO)SULFONYL]PHENYL]-", "inchikey": "CYLYVXPHAQLXFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3S/c1-10(17)15-11-5-7-12(8-6-11)20(18,19)16-13-4-2-3-9-14-13/h2-9H,1H3,(H,14,16)(H,15,17)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1"}, {"compound_id": 3458836, "pref_name": "4-((6-METHOXYBENZO[D]THIAZOL-2-YLAMINO)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "KVRONEPVSUHITA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O4S/c1-24-12-5-3-11(4-6-12)22-15(17(23)26-21-22)10-19-18-20-14-8-7-13(25-2)9-16(14)27-18/h3-9H,10H2,1-2H3,(H-,19,20,21,23)", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3nc4ccc(OC)cc4s3"}, {"compound_id": 3212804, "pref_name": "O-(((4,5-DIHYDRO-1-(2-(OCTADECYLTHIO)PHENYL)-5-OXO-1H-PYRAZOL-3-YL)AMINO)CARBONYL)BENZENESULPHONIC ACID", "inchikey": "XRURHQQYUBFGFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H49N3O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-43-30-24-19-18-23-29(30)37-33(38)27-32(36-37)35-34(39)28-22-17-20-25-31(28)44(40,41)42/h17-20,22-25H,2-16,21,26-27H2,1H3,(H,35,36,39)(H,40,41,42)", "smiles": "CCCCCCCCCCCCCCCCCCSc1c(cccc1)N1N=C(CC1=O)NC(=O)c1c(cccc1)S(=O)(=O)O"}, {"compound_id": 3450117, "pref_name": "1-BENZYL-4-(2-ISOBUTOXYETHOXY)BENZENE", "inchikey": "PSVNMHOGBBNLEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O2/c1-16(2)15-20-12-13-21-19-10-8-18(9-11-19)14-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3", "smiles": "CC(C)COCCOc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3250342, "pref_name": "ETHYL UNDEC-10-ENOATE", "inchikey": "FXNFFCMITPHEIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3", "smiles": "CCOC(=O)CCCCCCCCC=C"}, {"compound_id": 3245455, "pref_name": "6-AMINO-N-(2-HYDROXYPROPYL)NAPHTHALENE-2-SULPHONAMIDE", "inchikey": "WOSPGWVMEJFZEO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2O3S/c1-9(16)8-15-19(17,18)13-5-3-10-6-12(14)4-2-11(10)7-13/h2-7,9,15-16H,8,14H2,1H3", "smiles": "O=S(=O)(NCC(O)C)C1=CC=C2C=C(N)C=CC2=C1"}, {"compound_id": 3193067, "pref_name": "C.I.SOLVENT RED 18", "inchikey": "FRENQAOPFCZIIV-UHFFFAOYSA-N", "inchi": "InChI=1/C41H32N4O4/c1-48-38-24-30(16-19-33(38)42-44-35-22-28-13-6-7-14-29(28)23-37(35)47)40(27-11-4-3-5-12-27)31-17-20-34(39(25-31)49-2)43-45-41-32-15-9-8-10-26(32)18-21-36(41)46/h3-25,40,46-47H,1-2H3", "smiles": "COc1c(N/N=C/2C(=O)C=Cc3ccccc23)ccc(c1)C(c1ccccc1)c1cc(OC)c(N/N=C/2C(=O)C=Cc3ccccc23)cc1"}, {"compound_id": 3243388, "pref_name": "3-AMINOPHENOL", "inchikey": "CWLKGDAVCFYWJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2", "smiles": "Nc1cccc(O)c1"}, {"compound_id": 3206226, "pref_name": "MAROXEPIN", "inchikey": "RLYFYCIACXEKPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO/c1-20-12-10-14-15(11-13-20)17-7-3-5-9-19(17)21-18-8-4-2-6-16(14)18/h2-9H,10-13H2,1H3", "smiles": "CN1CCC2=C(CC1)c3ccccc3Oc4ccccc24"}, {"compound_id": 3220292, "pref_name": "2-HEXEN-1-OL, 1-ACETATE", "inchikey": "HRHOWZHRCRZVCU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3", "smiles": "CCCC=CCOC(C)=O"}, {"compound_id": 3243102, "pref_name": "4-[[4-[[(2,6-DIMETHOXY-4-PYRIMIDINYL)AMINO]SULPHONYL]PHENYL]AMINO]-4-OXOISOCROTONIC ACID", "inchikey": "XSJBDLAZVFZVTD-FPLPWBNLSA-N", "inchi": "InChI=1/C16H16N4O7S/c1-26-14-9-12(18-16(19-14)27-2)20-28(24,25)11-5-3-10(4-6-11)17-13(21)7-8-15(22)23/h3-9H,1-2H3,(H,17,21)(H,22,23)(H,18,19,20)", "smiles": "O=C(O)C=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC=2N=C(N=C(OC)C2)OC"}, {"compound_id": 3254079, "pref_name": "METHANONE, (2-HYDROXY-5-NONYLPHENYL)PHENYL-, OXIME", "inchikey": "CROPCLKVTSNPEY-UHFFFAOYSA-N", "inchi": "InChI=1/C22H29NO2/c1-2-3-4-5-6-7-9-12-18-15-16-21(24)20(17-18)22(23-25)19-13-10-8-11-14-19/h8,10-11,13-17,24-25H,2-7,9,12H2,1H3", "smiles": "ON=C(C=1C=CC=CC1)C2=CC(=CC=C2O)CCCCCCCCC"}, {"compound_id": 3193883, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-(3-HYDROXYPHENYL)-4-OXOCHROMEN-7-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "UWZXHFFBCSGPTI-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H18O10/c22-10-3-1-2-9(6-10)14-8-13(23)12-5-4-11(7-15(12)30-14)29-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "c1cc(cc(c1)O)c1cc(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3433708, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-3-CHLOROBENZOHYDRAZIDE", "inchikey": "SDQKSMPEFMVJPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-10-7-11-15(19)12-14)20-16(22)13-8-5-4-6-9-13/h4-12H,1-3H3,(H,20,22)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c2cccc(Cl)c2"}, {"compound_id": 3261962, "pref_name": "3-METHYL-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-3-BUTEN-2-OL", "inchikey": "RGCSRKQFSSXYRE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9,12,15H,6-8H2,1-5H3", "smiles": "OC(C(=CC1=C(C)CCCC1(C)C)C)C"}, {"compound_id": 3221394, "pref_name": "METHYL PHENYLACETATE", "inchikey": "CRZQGDNQQAALAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3", "smiles": "COC(=O)Cc1ccccc1"}, {"compound_id": 3229410, "pref_name": "N,N'-(9,10-DIHYDRO-9,10-DIOXOANTHRACENE-1,4-DIYL)BISBENZAMIDE", "inchikey": "SMYVNUCSIRQQNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18N2O4/c31-25-19-13-7-8-14-20(19)26(32)24-22(30-28(34)18-11-5-2-6-12-18)16-15-21(23(24)25)29-27(33)17-9-3-1-4-10-17/h1-16H,(H,29,33)(H,30,34)", "smiles": "O=C(Nc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(=O)c2ccccc2)cc1)c1ccccc1"}, {"compound_id": 3453807, "pref_name": "N'-ETHOXY-N-(2,4,5-TRICHLOROPHENYL)FORMIMIDAMIDE", "inchikey": "MYRYQNCZUBURKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl3N2O/c1-2-15-14-5-13-9-4-7(11)6(10)3-8(9)12/h3-5H,2H2,1H3,(H,13,14)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3226121, "pref_name": "4-((3-(1,6-DIHYRO-6-OXO-9H-PURIN-9-YL)-1-OXOPROPYL)AMINO)BENZOIC ACID", "inchikey": "JMPOIZCOJJMTHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)", "smiles": "OC(=O)c1ccc(NC(=O)CCn2cnc3C(=O)N=CNc23)cc1"}, {"compound_id": 3249298, "pref_name": "N-PALMITOYL-L-SERINE", "inchikey": "BFVRFWIQTACAPT-KRWDZBQOSA-N", "inchi": "InChI=1/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)20-17(16-21)19(23)24/h17,21H,2-16H2,1H3,(H,20,22)(H,23,24)", "smiles": "O=C(NC(C(=O)O)CO)CCCCCCCCCCCCCCC"}, {"compound_id": 3195492, "pref_name": "2-ACETYL-5-METHYLPYRROLE", "inchikey": "VODXUZDKSDHLHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-5-3-4-7(8-5)6(2)9/h3-4,8H,1-2H3", "smiles": "CC1=CC=C(N1)C(=O)C"}, {"compound_id": 3220989, "pref_name": "3,4-DIBROMOBIPHENYL", "inchikey": "XIQSOBZINJQGKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8H", "smiles": "BrC1=CC=C(C=C1Br)C1=CC=CC=C1;Brc1ccc(cc1Br)c2ccccc2"}, {"compound_id": 3460831, "pref_name": "BUTANE-1,4-DIAMINO-N,N'-DIYL-11,11'-BIS(1,2,3,4,7,8,9,1'-OCTAHYDRO[1]BENZOTHIENO[2,3-B]QUINOLINE", "inchikey": "PJPFICFWZAOAQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H42N4S2/c1-5-15-25-21(11-1)31(29-23-13-3-7-17-27(23)39-33(29)37-25)35-19-9-10-20-36-32-22-12-2-6-16-26(22)38-34-30(32)24-14-4-8-18-28(24)40-34/h1-20H2,(H,35,37)(H,36,38)", "smiles": "C(CCNc1c2CCCCc2nc3sc4CCCCc4c13)CNc5c6CCCCc6nc7sc8CCCCc8c57"}, {"compound_id": 3444365, "pref_name": "N-[3-CHLORO-2-(4-DIMETHYLAMINO-PHENYL)-4-OXOAZETIDIN-1-YL]ISONICOTINAMIDE", "inchikey": "AHGAAMHMNZMQPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN4O2/c1-21(2)13-5-3-11(4-6-13)15-14(18)17(24)22(15)20-16(23)12-7-9-19-10-8-12/h3-10,14-15H,1-2H3,(H,20,23)", "smiles": "CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccncc3"}, {"compound_id": 3248408, "pref_name": "N-[2-HYDROXY-1-(HYDROXYMETHYL)-2-(4-NITROPHENYL)ETHYL]METHANESULPHONAMIDE", "inchikey": "PONRZCGYVXGRIU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O6S/c1-19(17,18)11-9(6-13)10(14)7-2-4-8(5-3-7)12(15)16/h2-5,9-11,13-14H,6H2,1H3", "smiles": "O=[N+]([O-])C1=CC=C(C=C1)C(O)C(NS(=O)(=O)C)CO"}, {"compound_id": 3216213, "pref_name": "ALTENUENE", "inchikey": "MMHTXEATDNFMMY-WBIUFABUSA-N", "inchi": "InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1", "smiles": "C[C@]12C[C@@H]([C@H](C=C1C3=CC(=CC(=C3C(=O)O2)O)OC)O)O"}, {"compound_id": 3260438, "pref_name": "4-OXONONAN-1-AL", "inchikey": "MGOKSQNXXRPCMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h8H,2-7H2,1H3", "smiles": "CCCCCC(=O)CCC=O"}, {"compound_id": 3447337, "pref_name": "KHAYANOLIDE B", "inchikey": "ZDYKUDUSNJTTKV-MYGACIHLSA-N", "inchi": "InChI=1S/C27H34O10/c1-22-11-25(32)18-16(19(22)30)37-26-9-14(28)36-20(12-6-8-35-10-12)23(26,2)7-5-13(27(18,26)33)24(25,3)17(22)15(29)21(31)34-4/h6,8,10,13,15-20,29-30,32-33H,5,7,9,11H2,1-4H3/t13-,15-,16-,17+,18-,19-,20-,22-,23+,24-,25+,26-,27+/m1/s1", "smiles": "COC(=O)[C@H](O)[C@H]1[C@@]2(C)C[C@]3(O)[C@H]4[C@@H](O[C@]56CC(=O)O[C@H](c7cocc7)[C@]5(C)CC[C@H]([C@]13C)[C@]46O)[C@H]2O"}, {"compound_id": 3231004, "pref_name": "8-NONENAL", "inchikey": "QPOZUISHEWOWQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h2,9H,1,3-8H2", "smiles": "C=CCCCCCCC=O"}, {"compound_id": 3215370, "pref_name": "ETHYL N-(2-ETHOXY-2-OXOETHYL)-N-METHYLGLYCINATE", "inchikey": "ODKKLRIGMTZMLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO4/c1-4-13-8(11)6-10(3)7-9(12)14-5-2/h4-7H2,1-3H3", "smiles": "CCOC(=O)CN(C)CC(=O)OCC"}, {"compound_id": 3436082, "pref_name": "3-METHYL 5-PHENETHYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "DMFGEMGHUTWAOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O4/c1-12-15(20(26)28-3)17(18-19(22)24-11-23-18)16(13(2)25-12)21(27)29-10-9-14-7-5-4-6-8-14/h4-8,11,17,25H,9-10H2,1-3H3,(H,23,24)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OCCc3ccccc3)C"}, {"compound_id": 3199182, "pref_name": "2-PROPENOIC ACID, 2-[METHYL[(PENTADECAFLUOROHEPTYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "BEYGZFVOTUDDJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F15NO4S/c1-3-6(30)33-5-4-29(2)34(31,32)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h3H,1,4-5H2,2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C=C"}, {"compound_id": 2127303, "pref_name": "MAXACALCITOL", "inchikey": "DTXXSJZBSTYZKE-ZDQKKZTESA-N", "inchi": "InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O"}, {"compound_id": 3436535, "pref_name": "2-(DIPROPYLAMINO)-N-(3-MERCAPTO-5-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOL-4-YL)ACETAMIDE", "inchikey": "HRYKEBWJXOFXGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N5O2S/c1-4-10-21(11-5-2)12-15(23)20-22-16(18-19-17(22)25)13-6-8-14(24-3)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H,19,25)(H,20,23)", "smiles": "CCCN(CCC)CC(=O)Nn1c(S)nnc1c2ccc(OC)cc2"}, {"compound_id": 3453534, "pref_name": "4-CHLORO-3-ETHYL-N-(4-METHOXYBENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZBQILRBSFLSQEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3O2/c1-4-12-13(16)14(19(2)18-12)15(20)17-9-10-5-7-11(21-3)8-6-10/h5-8H,4,9H2,1-3H3,(H,17,20)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(OC)cc2)c1Cl"}, {"compound_id": 3441818, "pref_name": "METHYL 3-(4-BROMOOXAZOL-5-YL)-1H-INDOLE-1-CARBOXYLATE", "inchikey": "QJVGFFIKXXTLKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9BrN2O3/c1-18-13(17)16-6-9(11-12(14)15-7-19-11)8-4-2-3-5-10(8)16/h2-7H,1H3", "smiles": "COC(=O)n1cc(c2ocnc2Br)c3ccccc13"}, {"compound_id": 3433548, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(Z)-KETOXIME N-O-PENTYL ETHER", "inchikey": "GXGGVSQWTHYNMT-GANMIEKESA-N", "inchi": "InChI=1S/C18H31NO/c1-6-7-8-14-20-19-16(3)11-12-17-15(2)10-9-13-18(17,4)5/h10-12,17H,6-9,13-14H2,1-5H3/b12-11+,19-16-", "smiles": "CCCCCO\\N=C(\\C)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3237342, "pref_name": "C.I. 19140", "inchikey": "RFKITWRHKUYMRJ-ISLYRVAYSA-N", "inchi": "InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+", "smiles": "[Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1=N/Nc2ccc(cc2)[S]([O-])(=O)=O)c3ccc(cc3)[S]([O-])(=O)=O;[Al+3].OC(=O)C1=NN(C(=O)C1N=NC1=CC=C(C=C1)S([O-])(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O.OC(=O)C1=NN(C(=O)C1N=NC1=CC=C(C=C1)S([O-])(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O.OC(=O)C1=NN(C(=O)C1N=NC1=CC=C(C=C1)S([O-])(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O;OC(=O)C1=NN(C(=O)C1N=Nc1ccc(cc1)S(O)(=O)=O)c1ccc(cc1)S(O)(=O)=O"}, {"compound_id": 3222305, "pref_name": "6-BROMO-7-NITROQUINOXALINE", "inchikey": "BPMUIFQVTOCTEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4BrN3O2/c9-5-3-6-7(11-2-1-10-6)4-8(5)12(13)14/h1-4H", "smiles": "C1=NC2=CC(=C(C=C2N=C1)Br)[N+](=O)[O-]"}, {"compound_id": 3251410, "pref_name": "4'-FLUORO[1,1'-BIPHENYL]-4-AMINE", "inchikey": "HTRVALPKPVGOSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10FN/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,14H2", "smiles": "FC=1C=CC(=CC1)C2=CC=C(N)C=C2"}, {"compound_id": 3458618, "pref_name": "3,5-BIS(4-HYDROXY-3-NITROBENZYLIDENE)PIPERIDIN-4-ONE", "inchikey": "YHPWRQPORKRTMM-ACFHMISVSA-N", "inchi": "InChI=1S/C19H15N3O7/c23-17-3-1-11(7-15(17)21(26)27)5-13-9-20-10-14(19(13)25)6-12-2-4-18(24)16(8-12)22(28)29/h1-8,20,23-24H,9-10H2/b13-5+,14-6+", "smiles": "Oc1ccc(\\C=C\\2/CNC\\C(=C/c3ccc(O)c(c3)[N+](=O)[O-])\\C2=O)cc1[N+](=O)[O-]"}, {"compound_id": 3215750, "pref_name": "LEAD(II) THIOSULFATE", "inchikey": "FKPGNMBJYBPNHL-UHFFFAOYSA-L", "inchi": "InChI=1S/H2O3S2.Pb/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2", "smiles": "[Pb++].[O-]S([O-])(=O)=S"}, {"compound_id": 3246057, "pref_name": "UNDECYL HYDROGEN PHTHALATE", "inchikey": "CAZKHBNCZSWFFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O4/c1-2-3-4-5-6-7-8-9-12-15-23-19(22)17-14-11-10-13-16(17)18(20)21/h10-11,13-14H,2-9,12,15H2,1H3,(H,20,21)", "smiles": "CCCCCCCCCCCOC(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3221108, "pref_name": "2-HYDROXYETHYL 2,3-DIBROMOPROPIONATE", "inchikey": "FODLZNVVRJLINF-UHFFFAOYNA-N", "inchi": "InChI=1S/C5H8Br2O3/c6-3-4(7)5(9)10-2-1-8/h4,8H,1-3H2/t4-/m1/s1", "smiles": "OCCOC(=O)C(Br)CBr"}, {"compound_id": 3441307, "pref_name": "2-OXO-N-(16-OXOOXACYCLOHEXADECAN-5-YLCARBAMOYL)CYCLODODECANE-1-SULFONAMIDE", "inchikey": "NXFWLMJETMAGNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H50N2O6S/c31-25-20-14-10-6-2-3-7-11-15-21-26(25)37(34,35)30-28(33)29-24-18-13-9-5-1-4-8-12-16-22-27(32)36-23-17-19-24/h24,26H,1-23H2,(H2,29,30,33)", "smiles": "O=C(NC1CCCCCCCCCCC(=O)OCCC1)NS(=O)(=O)C2CCCCCCCCCCC2=O"}, {"compound_id": 3231744, "pref_name": "2-ANILINO-2-METHYLPROPIONONITRILE", "inchikey": "NCTOGJVAFQWQOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2/c1-10(2,8-11)12-9-6-4-3-5-7-9/h3-7,12H,1-2H3", "smiles": "CC(C)(Nc1ccccc1)C#N"}, {"compound_id": 2128330, "pref_name": "TAK-593", "inchikey": "DZFZXPPHBWCXPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)", "smiles": "Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1"}, {"compound_id": 3237803, "pref_name": "3-(DOTETRACONTENYL)SUCCINIC ANHYDRIDE", "inchikey": "OHPDUABGEYJECH-UHFFFAOYSA-N", "inchi": "InChI=1/C46H86O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-43-45(47)49-46(44)48/h41-42,44H,2-40,43H2,1H3", "smiles": "O=C1OC(=O)C(C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C1"}, {"compound_id": 3248753, "pref_name": "1-HYDROXY-4-FLUORO-1,4-DIAZONIABICYCLO[2.2.2]OCTANE", "inchikey": "CCHDNAOWTULYEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13FN2O/c7-8-1-4-9(10,5-2-8)6-3-8/h10H,1-6H2/q+2", "smiles": "O[N+]12CC[N+](F)(CC1)CC2"}, {"compound_id": 3211887, "pref_name": "METHYL 12,15-DIHYDROXYPENTADECANOATE", "inchikey": "HMTRJANEHXPQRG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O4/c1-20-16(19)13-9-7-5-3-2-4-6-8-11-15(18)12-10-14-17/h15,17-18H,2-14H2,1H3", "smiles": "O=C(OC)CCCCCCCCCCC(O)CCCO"}, {"compound_id": 3446556, "pref_name": "N-(3-BROMO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "KABRNACGQVFUTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4BrClF6N4O4/c14-8-5(13(19,20)21)2-7(24(26)27)9(10(8)25(28)29)23-11-6(15)1-4(3-22-11)12(16,17)18/h1-3H,(H,22,23)", "smiles": "[O-][N+](=O)c1cc(c(Br)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3208021, "pref_name": "ARSENIC OXIDE (AS2O3)", "inchikey": "QTLQKAJBUDWPIB-UHFFFAOYSA-N", "inchi": "InChI=1S/2As.3O/q2*+3;3*-2", "smiles": "[O--].[O--].[O--].[As+3].[As+3]"}, {"compound_id": 3230907, "pref_name": "A-STYRYL P-ANISYL KETONE", "inchikey": "KJHHAPASNNVTSN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12H,1H3", "smiles": "O=C(C=CC=1C=CC=CC1)C2=CC=C(OC)C=C2"}, {"compound_id": 3195025, "pref_name": "4-[4-[[5-(ANILINOSULPHONYL)-O-TOLYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]-2,5-DICHLOROBENZENESULPHONIC ACID", "inchikey": "DTMSJUWGFSLCCW-UHFFFAOYSA-N", "inchi": "InChI=1/C23H19Cl2N5O6S2/c1-13-8-9-16(37(32,33)29-15-6-4-3-5-7-15)10-19(13)26-27-22-14(2)28-30(23(22)31)20-11-18(25)21(12-17(20)24)38(34,35)36/h3-12,22,29H,1-2H3,(H,34,35,36)", "smiles": "O=C1N(N=C(C)C1N=NC2=CC(=CC=C2C)S(=O)(=O)NC=3C=CC=CC3)C4=CC(Cl)=C(C=C4Cl)S(=O)(=O)O"}, {"compound_id": 3438898, "pref_name": "(S)-3-(4-((5-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-1,2,4-OXADIAZOL-3-YL)METHOXY)PHENYL)-2-ISOPROPOXYPROPANOIC ACID", "inchikey": "POVZJFCCQNWRJN-SFHVURJKSA-N", "inchi": "InChI=1S/C23H20F6N2O5/c1-12(2)35-18(21(32)33)7-13-3-5-17(6-4-13)34-11-19-30-20(36-31-19)14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h3-6,8-10,12,18H,7,11H2,1-2H3,(H,32,33)/t18-/m0/s1", "smiles": "CC(C)O[C@@H](Cc1ccc(OCc2noc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc1)C(=O)O"}, {"compound_id": 2124815, "pref_name": "OFLOXACIN", "inchikey": "GSDSWSVVBLHKDQ-UHFFFAOYSA-N", "inchi": 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"InChI=1/C19H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19(20)21/h2-18H2,1H3,(H,20,21)", "smiles": "O=C(O)CCSCCCCCCCCCCCCCCCC"}, {"compound_id": 2124765, "pref_name": "NIACIN", "inchikey": "PVNIIMVLHYAWGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)", "smiles": "O=C(O)c1cccnc1"}, {"compound_id": 3206452, "pref_name": "1-BUTOXY-2-METHYLPROPAN-2-OL", "inchikey": "JCALRHVFTLBTOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-4-5-6-10-7-8(2,3)9/h9H,4-7H2,1-3H3", "smiles": "CCCCOCC(C)(C)O"}, {"compound_id": 3219363, "pref_name": "AMINES, C18 SATURATED 20 EO", "inchikey": "JHKOKAXKEGRURK-UHFFFAOYSA-N", "inchi": "InChI=1S/C58H119NO20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-60-21-23-62-25-27-64-29-31-66-33-35-68-37-39-70-41-43-72-45-47-74-49-51-76-53-55-78-57-58-79-56-54-77-52-50-75-48-46-73-44-42-71-40-38-69-36-34-67-32-30-65-28-26-63-24-22-61-20-18-59/h2-59H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2126691, "pref_name": "FENFLURAMINE", "inchikey": "DBGIVFWFUFKIQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3", "smiles": "CCNC(C)Cc1cccc(C(F)(F)F)c1"}, {"compound_id": 3207936, "pref_name": "3-METHOXY-4-NITROBENZOIC ACID", "inchikey": "PWURRRRGLCVBMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11)", "smiles": "COc1c(ccc(c1)C(=O)O)[N+](=O)[O-]"}, {"compound_id": 3239280, "pref_name": "2-(2-HYDROXYETHOXY)ETHYL METHACRYLATE", "inchikey": "GUJIFUOBRWBJQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O3.C4H6O2/c5-1-3-7-4-2-6;1-3(2)4(5)6/h5-6H,1-4H2;1H2,2H3,(H,5,6)", "smiles": "CC(=C)C(O)=O.OCCOCCO"}, {"compound_id": 2319720, "pref_name": "TRICHLORFON", "inchikey": "NFACJZMKEDPNKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3", "smiles": "COP(=O)(OC)C(O)C(Cl)(Cl)Cl"}, {"compound_id": 3241719, "pref_name": "BIS(4-TERT-BUTYLPHENYL)IODONIUM HEXAFLUOROPHOSPHATE", "inchikey": "CJLLNCQWBHTSCB-UHFFFAOYSA-N", "smiles": "F[P-](F)(F)(F)(F)F.CC(C)(C)c1ccc([I+]c2ccc(cc2)C(C)(C)C)cc1"}, {"compound_id": 3449829, "pref_name": "(-)-(S)-1-(1-PHENYLETHYL)-3-(4-PROPYLPHENYL)UREA ", "inchikey": "LLZHPVXBABAGHG-AWEZNQCLSA-N", "inchi": "InChI=1S/C18H22N2O/c1-3-7-15-10-12-17(13-11-15)20-18(21)19-14(2)16-8-5-4-6-9-16/h4-6,8-14H,3,7H2,1-2H3,(H2,19,20,21)/t14-/m0/s1", "smiles": "CCCc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1"}, {"compound_id": 3245373, "pref_name": "ACETAMIDE, N-(3-ISOTHIOCYANATOPHENYL)-", "inchikey": "HLWVGQKSSIHUAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2OS/c1-7(12)11-9-4-2-3-8(5-9)10-6-13/h2-5H,1H3,(H,11,12)", "smiles": "CC(=O)Nc1cccc(c1)N=C=S"}, {"compound_id": 3431805, "pref_name": "(2S,3S)-2-(BENZO[D][1,3]DIOXOL-5-YLMETHYL)-3-BENZYLSUCCINIC ACID", "inchikey": "ASEJDWRSZYAIOT-GJZGRUSLSA-N", "inchi": "InChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1", "smiles": "OC(=O)[C@@H](Cc1ccccc1)[C@H](Cc2ccc3OCOc3c2)C(=O)O"}, {"compound_id": 3253527, "pref_name": "3-[ETHYL[4-[(5-NITRO-2,1-BENZISOTHIAZOL-3-YL)AZO]PHENYL]AMINO]-N-(2-HYDROXYETHYL)-N-METHYLPROPIONAMIDE", "inchikey": "YGNMNEXULHORSX-UHFFFAOYSA-N", "inchi": "InChI=1/C21H24N6O4S/c1-3-26(11-10-20(29)25(2)12-13-28)16-6-4-15(5-7-16)22-23-21-18-14-17(27(30)31)8-9-19(18)24-32-21/h4-9,14,28H,3,10-13H2,1-2H3", "smiles": "O=C(N(C)CCO)CCN(C1=CC=C(N=NC=2SN=C3C=CC(=CC23)[N+](=O)[O-])C=C1)CC"}, {"compound_id": 3246354, "pref_name": "ISODECYL ISONONYL PHTHALATE", "inchikey": "KCQILOGVXGLBNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H44O4/c1-22(2)16-10-6-5-8-14-20-30-26(28)24-18-12-13-19-25(24)27(29)31-21-15-9-7-11-17-23(3)4/h12-13,18-19,22-23H,5-11,14-17,20-21H2,1-4H3", "smiles": "CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C"}, {"compound_id": 3431512, "pref_name": "5-HYDROXY-2-PHENYL-7-(2-(PIPERIDIN-1-YL)ETHOXY)-4HCHROMEN-4-ONE ", "inchikey": "SHZPLHNZNFGRHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO4/c24-18-13-17(26-12-11-23-9-5-2-6-10-23)14-21-22(18)19(25)15-20(27-21)16-7-3-1-4-8-16/h1,3-4,7-8,13-15,24H,2,5-6,9-12H2", "smiles": "Oc1cc(OCCN2CCCCC2)cc3OC(=CC(=O)c13)c4ccccc4"}, {"compound_id": 3440241, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(4-ETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "XLPNVKQIMSJTBD-VFCFBJKWSA-N", "inchi": "InChI=1S/C31H32N2O6/c1-5-38-25-16-12-23(13-17-25)30-18-29(32-33(30)21(2)34)22-10-14-26(15-11-22)39-19-24-8-6-7-9-27(24)28(20-36-3)31(35)37-4/h6-17,20,30H,5,18-19H2,1-4H3/b28-20+", "smiles": "CCOc1ccc(cc1)C2CC(=NN2C(=O)C)c3ccc(OCc4ccccc4\\C(=C/OC)\\C(=O)OC)cc3"}, {"compound_id": 3222600, "pref_name": "BENZENEPROPANOIC ACID, METHYL ESTER", "inchikey": "RPUSRLKKXPQSGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3", "smiles": "COC(=O)CCc1ccccc1"}, {"compound_id": 3262442, "pref_name": "TANOMASTAT", "inchikey": "JXAGDPXECXQWBC-LJQANCHMSA-N", "inchi": "InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1", "smiles": "O=C(C[C@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1"}, {"compound_id": 3243531, "pref_name": "5-CYCLOHEXYL-5-METHYL-3-HEXYL ACETATE", "inchikey": "JWMMZKLKENBFEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O2/c1-5-14(17-12(2)16)11-15(3,4)13-9-7-6-8-10-13/h13-14H,5-11H2,1-4H3", "smiles": "CCC(CC(C)(C)C1CCCCC1)OC(C)=O"}, {"compound_id": 3217341, "pref_name": "METALAXYL-M METABOLITE (CGA108906)", "inchikey": "WFTHOCDLKYPFJX-VIFPVBQESA-N", "inchi": "InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20)/t9-/m0/s1", "smiles": "CC1=CC=CC(=C1N([C@@H](C)C(=O)O)C(=O)COC)C(=O)O"}, {"compound_id": 3441361, "pref_name": "1-METHYL-3-(ALPHA-HYDROXY-4-NITROBENZYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "SVCVZQPPMDTQEB-KHPPLWFESA-N", "inchi": "InChI=1S/C12H10N2O5/c1-13-6-9(15)10(12(13)17)11(16)7-2-4-8(5-3-7)14(18)19/h2-5,16H,6H2,1H3/b11-10-", "smiles": "CN1CC(=O)\\C(=C(\\O)/c2ccc(cc2)[N+](=O)[O-])\\C1=O"}, {"compound_id": 3235733, "pref_name": "CI 42080", "inchikey": "VMXLVYWJPWIZHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H36N2O6S2.Na/c1-3-38(26-28-11-7-5-8-12-28)32-19-15-30(16-20-32)37(35-24-23-34(46(40,41)42)25-36(35)47(43,44)45)31-17-21-33(22-18-31)39(4-2)27-29-13-9-6-10-14-29;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);/q;+1/p-1", "smiles": "[Na+].CCN(Cc1ccccc1)c2ccc(cc2)[C+](c3ccc(cc3)N(CC)Cc4ccccc4)c5ccc(cc5[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 2322290, "pref_name": "TIAPRIDE HYDROCHLORIDE", "inchikey": "OTFDPNXIVHBTKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O4S.ClH/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3;/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18);1H", "smiles": "CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.Cl"}, {"compound_id": 3227843, "pref_name": "1,3-DIOXOLANE, 4,4'-[OXYBIS(METHYLENE)]BIS-", "inchikey": "VBBXRGQUWWYKGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O5/c1(7-3-10-5-12-7)9-2-8-4-11-6-13-8/h7-8H,1-6H2", "smiles": "C1(CCOC2OCOC2)OCOC1"}, {"compound_id": 3445604, "pref_name": "N-[1-(2-FURANYL)ETHYLIDINE]-4-FLUOROBENZOHYDRAZIDE", "inchikey": "UIIISFXSVFUYQG-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H11FN2O2/c1-9(12-3-2-8-18-12)15-16-13(17)10-4-6-11(14)7-5-10/h2-8H,1H3,(H,16,17)/b15-9+", "smiles": "C\\C(=N/NC(=O)c1ccc(F)cc1)\\c2occc2"}, {"compound_id": 2319510, "pref_name": "RAZUPENEM", "inchikey": "XFGOMLIRJYURLQ-GOKYHWASSA-N", "inchi": "InChI=1S/C18H21N3O4S2/c1-7-4-10(5-19-7)11-6-26-18(20-11)27-15-8(2)13-12(9(3)22)16(23)21(13)14(15)17(24)25/h4,6-9,12-13,19,22H,5H2,1-3H3,(H,24,25)/t7-,8+,9+,12+,13+/m0/s1", "smiles": "C[C@H]1C=C(c2csc(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)n2)CN1"}, {"compound_id": 3446074, "pref_name": "CIS-2,6-DIPHENYLTETRAHYDROTHIOPYRAN-4-ONE AZINE", "inchikey": "AXMIUNHQGYDTFV-PELSDPLMSA-N", "inchi": "InChI=1S/C34H32N2S2/c1-5-13-25(14-6-1)31-21-29(22-32(37-31)26-15-7-2-8-16-26)35-36-30-23-33(27-17-9-3-10-18-27)38-34(24-30)28-19-11-4-12-20-28/h1-20,31-34H,21-24H2/b35-29-,36-30-/t31-,32+,33-,34+/m1/s1", "smiles": "C1[C@H](S[C@H](C/C/1=N/N=C/2\\C[C@H](S[C@H](C2)c3ccccc3)c4ccccc4)c5ccccc5)c6ccccc6"}, {"compound_id": 2124709, "pref_name": "MOXIFLOXACIN HYDROCHLORIDE", "inchikey": "IDIIJJHBXUESQI-DFIJPDEKSA-N", "inchi": "InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1", "smiles": "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl"}, {"compound_id": 3229323, "pref_name": "POTASSIUM 2,5-DIHYDROXYBENZENESULPHONATE", "inchikey": "VKDSBABHIXQFKH-UHFFFAOYSA-M", "inchi": "InChI=1/C6H6O5S.K/c7-4-1-2-5(8)6(3-4)12(9,10)11;/h1-3,7-8H,(H,9,10,11);/q;+1/p-1", "smiles": "[K+].Oc1ccc(O)c(c1)S(=O)(=O)[O-]"}, {"compound_id": 3219360, "pref_name": "ACETAMIDE, N-ACETYL-N-9H-FLUOREN-2-YL- (9CI)", "inchikey": "CUEUMJJOLJYAPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO2/c1-11(19)18(12(2)20)15-7-8-17-14(10-15)9-13-5-3-4-6-16(13)17/h3-8,10H,9H2,1-2H3", "smiles": "CC(=O)N(C(=O)C)c1ccc2c(Cc3c2cccc3)c1"}, {"compound_id": 3436478, "pref_name": "2-(4-METHOXY-3-NITROPHENYL)-3-[4-(4-OXO-2-PHENYLQUINAZOLIN-3(4H)-YL)BENZOYL]-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "BIMNUYOIWGCYJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H19N5O5S2/c1-40-25-16-13-20(17-24(25)35(38)39)29-34(32-30(41)42-29)27(36)19-11-14-21(15-12-19)33-26(18-7-3-2-4-8-18)31-23-10-6-5-9-22(23)28(33)37/h2-17H,1H3", "smiles": "COc1ccc(cc1[N+](=O)[O-])c2sc([S-])n[n+]2C(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccccc6"}, {"compound_id": 3439206, "pref_name": "N-(4-((3-BUTYL-5-(4-METHOXYBENZYLAMINO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "GDVVTVVKMMNPOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N9O2/c1-3-4-9-26-32-35-29(30-18-20-12-16-23(40-2)17-13-20)38(26)19-21-10-14-22(15-11-21)31-28(39)25-8-6-5-7-24(25)27-33-36-37-34-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,35)(H,31,39)(H,33,34,36,37)", "smiles": "CCCCc1nnc(NCc2ccc(OC)cc2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3453885, "pref_name": "1-(4-CHLOROBENZYL)-5,5-DIMETHYL-2-PHENYL-1,4,5,6-TETRAHYDROPYRIMIDINE", "inchikey": "CIKTVDFESIHPGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2/c1-19(2)13-21-18(16-6-4-3-5-7-16)22(14-19)12-15-8-10-17(20)11-9-15/h3-11H,12-14H2,1-2H3", "smiles": "CC1(C)CN=C(N(Cc2ccc(Cl)cc2)C1)c3ccccc3"}, {"compound_id": 3244837, "pref_name": "STA-3C", "inchikey": "SFYYMRZZQXITOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O5S/c1-2-9-3-4-10(7-14(15)16)12-6-5-11(8-13(9)12)20(17,18)19/h5-6,8-10H,2-4,7H2,1H3,(H,15,16)(H,17,18,19)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CC(=O)O)CC"}, {"compound_id": 3232783, "pref_name": "P HYDROXY-MPTP", "inchikey": "GIGCUVKCMPXMAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10/h2-6,14H,7-9H2,1H3", "smiles": "CN1CC=C(CC1)c1ccc(cc1)O"}, {"compound_id": 3437436, "pref_name": "METHYL 4-METHYL-2-({2-[4-(2-METHYLPROPYL)PHENYL]PROPANOYL}AMINO)PENTANOATE", "inchikey": "MIZWBLAYAFVOAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO3/c1-13(2)11-16-7-9-17(10-8-16)15(5)19(22)21-18(12-14(3)4)20(23)24-6/h7-10,13-15,18H,11-12H2,1-6H3,(H,21,22)", "smiles": "COC(=O)C(CC(C)C)NC(=O)C(C)c1ccc(CC(C)C)cc1"}, {"compound_id": 3233310, "pref_name": "VENLAFAXINE MET 12 -373", "inchikey": "JRBBAYQOTAWFJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO6S/c1-18(13-19)12-16(14-6-8-15(23-2)9-7-14)17(24-25(20,21)22)10-4-3-5-11-17/h6-9,16,19H,3-5,10-13H2,1-2H3,(H,20,21,22)", "smiles": "O(S(=O)(O)=O)C1(CCCCC1)C(CN(C)CO)c2ccc(OC)cc2"}, {"compound_id": 3250233, "pref_name": "2-[[[[[3-[[[(2-ETHYLHEXYL)OXY]CARBONYL]AMINO]METHYLPHENYL]AMINO]CARBONYL]OXY]METHYL]-2-[[(1-OXOALLYL)OXY]METHYL]-1,3-PROPANEDIYL DIACRYLATE", "inchikey": "IRFFIHOBRFCCOL-UHFFFAOYSA-N", "inchi": "InChI=1/C31H42N2O10/c1-6-11-13-23(7-2)18-39-29(37)32-17-24-14-12-15-25(16-24)33-30(38)43-22-31(19-40-26(34)8-3,20-41-27(35)9-4)21-42-28(36)10-5/h8-10,12,14-16,23H,3-7,11,13,17-22H2,1-2H3,(H,32,37)(H,33,38)", "smiles": "O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1=CC=CC(=C1)CNC(=O)OCC(CC)CCCC)C=C"}, {"compound_id": 3231327, "pref_name": "3-METHOXYPROPANESULPHONIC ACID", "inchikey": "WVDJPYPEWMFJLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O4S/c1-8-3-2-4-9(5,6)7/h2-4H2,1H3,(H,5,6,7)", "smiles": "COCCCS(=O)(=O)O"}, {"compound_id": 3195895, "pref_name": "1-ETHYL-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXO-3-PYRIDINECARBONITRILE", "inchikey": "ZSUMNJYQUKCOBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O2/c1-3-11-8(12)4-6(2)7(5-10)9(11)13/h4,13H,3H2,1-2H3", "smiles": "CCn1c(=O)cc(C)c(C#N)c1O"}, {"compound_id": 2318603, "pref_name": "ALIZAPRIDE", "inchikey": "KSEYRUGYKHXGFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)", "smiles": "C=CCN1CCCC1CNC(=O)c1cc2nn[nH]c2cc1OC"}, {"compound_id": 3215400, "pref_name": "2-(CYCLOBUTYLCARBONYL)-1,2,3,4,5,6,7,8-OCTAHYDRO-1-[(4-METHOXYPHENYL)METHYL]ISOQUINOLINE", "inchikey": "OOXMFCUTPBVMQD-UHFFFAOYSA-N", "inchi": "InChI=1/C22H29NO2/c1-25-19-11-9-16(10-12-19)15-21-20-8-3-2-5-17(20)13-14-23(21)22(24)18-6-4-7-18/h9-12,18,21H,2-8,13-15H2,1H3", "smiles": "O=C(N1CCC2=C(CCCC2)C1CC3=CC=C(OC)C=C3)C4CCC4"}, {"compound_id": 2124454, "pref_name": "LEUCOVORIN CALCIUM", "inchikey": "KVUAALJSMIVURS-ZEDZUCNESA-L", "inchi": "InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12?,13-;/m0./s1", "smiles": "Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2]"}, {"compound_id": 3217833, "pref_name": "ETHYL BROMODIFLUOROACETATE", "inchikey": "IRSJDVYTJUCXRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5BrF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3", "smiles": "CCOC(=O)C(F)(F)Br"}, {"compound_id": 3240001, "pref_name": "1H,1H,3H-PERFLUOROBUTANOL", "inchikey": "LVFXLZRISXUAIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4F6O/c5-2(4(8,9)10)3(6,7)1-11/h2,11H,1H2", "smiles": "OCC(F)(F)C(F)C(F)(F)F"}, {"compound_id": 3214284, "pref_name": "4,5,6,7-TETRAHYDRO-2-[4-[4-(1,2-BENZISOTHIAZOLE-3-YL)PIPERAZINO]BUTYL]-2H-ISOINDOLE-1,3-DIONE", "inchikey": "WPHIJPAZRBKVBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10H,1-2,5-8,11-16H2", "smiles": "C1CCC2=C(C1)C(=O)N(CCCCN1CCN(CC1)c1c3ccccc3sn1)C2=O"}, {"compound_id": 3452281, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-5,9A,11A-TRIMETHYL-1-(3-METHYLBUTANOYL)-3,3A,3B,4,5,8,9,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDIN-7(2H)-ONE", "inchikey": "ZJWSEMRSCBPWPD-VPOPLMJOSA-N", "inchi": "InChI=1S/C24H37NO2/c1-15(2)12-21(27)20-7-6-18-17-14-25(5)22-13-16(26)8-10-24(22,4)19(17)9-11-23(18,20)3/h13,15,17-20H,6-12,14H2,1-5H3/t17-,18-,19-,20+,23-,24+/m0/s1", "smiles": "CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3248879, "pref_name": "PHOSPHONIC ACID, OCTYL-, DIETHYL ESTER", "inchikey": "MVDVRXOWIPONFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27O3P/c1-4-7-8-9-10-11-12-16(13,14-5-2)15-6-3/h4-12H2,1-3H3", "smiles": "CCCCCCCCP(=O)(OCC)OCC"}, {"compound_id": 3231803, "pref_name": "2,2,4,4,6,6-HEXAHYDRO-2,2,4,4,6,6-HEXAKIS(2-METHYLAZIRIDIN-1-YL)-1,2,3,4,5,6-TRIAZATRIPHOSPHORINE", "inchikey": "NGZPBOGBIKWFQY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36N9P3/c1-13-7-22(13)28(23-8-14(23)2)19-29(24-9-15(24)3,25-10-16(25)4)21-30(20-28,26-11-17(26)5)27-12-18(27)6/h13-18H,7-12H2,1-6H3", "smiles": "N=1P(=NP(=NP1(N2CC2C)N3CC3C)(N4CC4C)N5CC5C)(N6CC6C)N7CC7C"}, {"compound_id": 3453169, "pref_name": "N-(4-FLUOROBENZYLIDENE)-3-(5-(4-FLUOROPHENYL)-1,2,4-OXADIAZOL-3-YL)-3,4-DIHYDRO-2H-CHROMEN-2-AMINE", "inchikey": "AEGBMIZLLCDHND-MZJWZYIUSA-N", "inchi": "InChI=1S/C24H17F2N3O2/c25-18-9-5-15(6-10-18)14-27-24-20(13-17-3-1-2-4-21(17)30-24)22-28-23(31-29-22)16-7-11-19(26)12-8-16/h1-12,14,20,24H,13H2/b27-14+", "smiles": "Fc1ccc(\\C=N\\C2Oc3ccccc3CC2c4noc(n4)c5ccc(F)cc5)cc1"}, {"compound_id": 3452716, "pref_name": "2,2,2-TRIFLUORO-N-METHYL-N-(4-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)BUTYL)ACETAMIDE DIHYDROCHLORIDE", "inchikey": "SNASRFQYZBOWFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42F3N3O2.2ClH/c1-30(25(33)26(27,28)29)16-11-12-18-32-21-19-31(20-22-32)17-10-5-3-2-4-6-13-23-34-24-14-8-7-9-15-24;;/h7-9,14-15H,2-6,10-13,16-23H2,1H3;2*1H", "smiles": "Cl.Cl.CN(CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1)C(=O)C(F)(F)F"}, {"compound_id": 3439305, "pref_name": "1-(PYRIDIN-4-YL)-3-(2,3,4-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "QKPIWKMIIRSWKS-GQCTYLIASA-N", "inchi": "InChI=1S/C17H17NO4/c1-20-15-7-5-13(16(21-2)17(15)22-3)4-6-14(19)12-8-10-18-11-9-12/h4-11H,1-3H3/b6-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccncc2)c(OC)c1OC"}, {"compound_id": 3247965, "pref_name": "METHYL 2-(HEPTAFLUOROPROPYL)-2-(TRIFLUOROMETHYL)PENT-4-EN-1-", "inchikey": "CZHAQBXHTVRAAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8F10O2/c1-3-4-6(5(21)22-2,9(15,16)17)7(11,12)8(13,14)10(18,19)20/h3H,1,4H2,2H3", "smiles": "COC(=O)C(CC=C)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3207949, "pref_name": "1H-IMIDAZOLE, 2-(1-METHYLETHYL)-", "inchikey": "FUOZJYASZOSONT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3,(H,7,8)", "smiles": "CC(C)c1ncc[nH]1"}, {"compound_id": 3256994, "pref_name": "1-CHLORO-3,5-DIMETHYLADAMANTANE", "inchikey": "PXDRFQZLDWZHPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19Cl/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3", "smiles": "CC12CC3CC(C)(C1)CC(Cl)(C3)C2"}, {"compound_id": 2129504, "pref_name": "SILDENAFIL", "inchikey": "BNRNXUUZRGQAQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)", "smiles": "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12"}, {"compound_id": 3448698, "pref_name": "(E)-1-(2-CHLOROBENZYL)-5,6-DIMETHYL-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "YMVTUIASHPRYAT-FOKLQQMPSA-N", "inchi": "InChI=1S/C21H17ClN4O3/c1-13-9-18-19(10-14(13)2)25(12-15-5-3-4-6-17(15)22)21(24-18)23-11-16-7-8-20(29-16)26(27)28/h3-11H,12H2,1-2H3/b23-11+", "smiles": "Cc1cc2nc(\\N=C\\c3oc(cc3)[N+](=O)[O-])n(Cc4ccccc4Cl)c2cc1C"}, {"compound_id": 3449051, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(METHYLSULFINYL)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "ALAPSEISJNALDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N6O6S2/c1-26-10-8-11(27-2)18-14(17-10)19-15(22)20-29(24,25)13-12(28(3)23)16-9-6-4-5-7-21(9)13/h4-8H,1-3H3,(H2,17,18,19,20,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(nc3ccccn23)S(=O)C)n1"}, {"compound_id": 3227286, "pref_name": "TETRAHYDROFURFURYL BROMIDE", "inchikey": "VOHILFSOWRNVJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9BrO/c6-4-5-2-1-3-7-5/h5H,1-4H2", "smiles": "BrCC1OCCC1"}, {"compound_id": 3253166, "pref_name": "2-[2-[(5-CHLORO-3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]-5,6-DIMETHYL-3-(3-SULPHONATOPROPYL)BENZOTHIAZOLIUM", "inchikey": "YJQBFLHCXFMMNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H29ClN2O3S3/c1-5-19(14-25-28(6-2)22-16-20(27)8-9-23(22)33-25)15-26-29(10-7-11-35(30,31)32)21-12-17(3)18(4)13-24(21)34-26/h8-9,12-16H,5-7,10-11H2,1-4H3", "smiles": "O=S(=O)([O-])CCC[N+]1=C(SC=2C=C(C(=CC21)C)C)C=C(C=C3SC4=CC=C(Cl)C=C4N3CC)CC"}, {"compound_id": 3226549, "pref_name": "1-(3,16-DIHYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)ETHANONE", "inchikey": "ZAKJZPQDUPCXSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3", "smiles": "CC(=O)C1C(CC2C3CC=C4CC(CCC4(C)C3CCC12C)O)O"}, {"compound_id": 3426705, "pref_name": "CLOBENPROPIT", "inchikey": "UCAIEVHKDLMIFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)", "smiles": "Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1"}, {"compound_id": 3259504, "pref_name": "DI(TERT-BUTYL)AMINYL OXIDE", "inchikey": "JQDZCJWPDXZTEW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19NO/c1-7(2,3)9(10)8(4,5)6/h10H,1-6H3", "smiles": "ON(C(C)(C)C)C(C)(C)C"}, {"compound_id": 3453374, "pref_name": "1-(3-(4-PHENOXYPHENOXY)PROPYL)-1H-IMIDAZOLE", "inchikey": "SXTDKFNRQKNMGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O2/c1-2-5-17(6-3-1)22-18-9-7-16(8-10-18)21-14-4-12-20-13-11-19-15-20/h1-3,5-11,13,15H,4,12,14H2", "smiles": "C(COc1ccc(Oc2ccccc2)cc1)Cn3ccnc3"}, {"compound_id": 3459708, "pref_name": "N'-(3,4-DIMETHOXYBENZYLIDENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "KIUAJWJGRBFCBV-UVHMKAGCSA-N", "inchi": "InChI=1S/C22H19F3N4O3/c1-31-18-9-8-14(11-19(18)32-2)13-27-29-21(30)17-7-4-10-26-20(17)28-16-6-3-5-15(12-16)22(23,24)25/h3-13H,1-2H3,(H,26,28)(H,29,30)/b27-13+", "smiles": "COc1ccc(\\C=N\\NC(=O)c2cccnc2Nc3cccc(c3)C(F)(F)F)cc1OC"}, {"compound_id": 3452746, "pref_name": "2-(5-(3-(5-NITROPYRIDIN-2-YLIMINO)BUTANAMIDO)-1,3,4-THIADIAZOL-2-YL)PHENYL ACETATE", "inchikey": "CVKQZWDEOAVTJA-SRZZPIQSSA-N", "inchi": "InChI=1S/C19H16N6O5S/c1-11(21-16-8-7-13(10-20-16)25(28)29)9-17(27)22-19-24-23-18(31-19)14-5-3-4-6-15(14)30-12(2)26/h3-8,10H,9H2,1-2H3,(H,22,24,27)/b21-11+", "smiles": "CC(=O)Oc1ccccc1c2nnc(NC(=O)C\\C(=N\\c3ccc(cn3)[N+](=O)[O-])\\C)s2"}, {"compound_id": 3433950, "pref_name": "1-PHENYL-3-METHYL-5-(4-METHYLPHENYLSULFONYL)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-5-YLMETHYL)ETHER", "inchikey": "AEVKEIPDHXYFLE-JFLMPSFJSA-N", "inchi": "InChI=1S/C24H21ClN4O3S/c1-17-8-11-21(12-9-17)33(30,31)24-22(15-27-32-16-19-10-13-23(25)26-14-19)18(2)28-29(24)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3/b27-15+", "smiles": "Cc1ccc(cc1)S(=O)(=O)c2c(\\C=N\\OCc3ccc(Cl)nc3)c(C)nn2c4ccccc4"}, {"compound_id": 3206545, "pref_name": "TRANS-4-HYDROXY-ALPHA,ALPHA,4-TRIMETHYLCYCLOHEX-2-ENE-1-METHANOL", "inchikey": "XWFVRMWMBYDDFY-WPRPVWTQSA-N", "inchi": "InChI=1S/C10H18O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h4,6,8,11-12H,5,7H2,1-3H3/t8-,10+/m0/s1", "smiles": "CC(C)(O)[C@@H]1CC[C@](C)(O)C=C1"}, {"compound_id": 3200987, "pref_name": "THIAZOLE, 2-BROMO-5-NITRO-", "inchikey": "ANIJFZVZXZQFDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HBrN2O2S/c4-3-5-1-2(9-3)6(7)8/h1H", "smiles": "[O-][N+](=O)c1cnc(Br)s1"}, {"compound_id": 3434514, "pref_name": "2BETA-(2-(1,2,4-TRIAZOL-1-YL)ETHOXY)CLOVAN-9ALPHA-OL", "inchikey": "WJKXRLPUDNFZAU-MGGVOPSTSA-N", "inchi": "InChI=1S/C19H31N3O2/c1-17(2)10-16(24-9-8-22-13-20-12-21-22)19-7-5-15(23)18(3,11-19)6-4-14(17)19/h12-16,23H,4-11H2,1-3H3/t14-,15+,16-,18-,19-/m0/s1", "smiles": "CC1(C)C[C@H](OCCn2cncn2)[C@]34CC[C@@H](O)[C@@](C)(CC[C@@H]13)C4"}, {"compound_id": 3248376, "pref_name": "2-[1-[1-[2-(2-FLUOROPHENYL)-1-HYDROXYETHYL]PIPERIDIN-4-YL]INDOL-6-YL]-N-METHYLACETAMIDE", "inchikey": "UESYPAOIMZYXCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28FN3O2/c1-26-23(29)15-17-6-7-18-8-13-28(22(18)14-17)20-9-11-27(12-10-20)24(30)16-19-4-2-3-5-21(19)25/h2-8,13-14,20,24,30H,9-12,15-16H2,1H3,(H,26,29)", "smiles": "CN=C(Cc1ccc2ccn(C3CCN(CC3)C(Cc3ccccc3F)O)c2c1)O"}, {"compound_id": 3442508, "pref_name": "ETHYL 3-((5R,6S)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(10-(1-((3AS,6R)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-ETHOXY-3-OXOPROPYLAMINO)DECYLAMINO)PROPANOATE", "inchikey": "AEWBNUBRTLENMH-RMFYOSLNSA-N", "inchi": "InChI=1S/C48H72N2O12/c1-7-53-37(51)29-35(39-41(55-31-33-23-17-15-18-24-33)43-45(57-39)61-47(3,4)59-43)49-27-21-13-11-9-10-12-14-22-28-50-36(30-38(52)54-8-2)40-42(56-32-34-25-19-16-20-26-34)44-46(58-40)62-48(5,6)60-44/h15-20,23-26,35-36,39-46,49-50H,7-14,21-22,27-32H2,1-6H3/t35?,36?,39-,40+,41+,42-,43-,44+,45-,46+", "smiles": "CCOC(=O)CC(NCCCCCCCCCCNC(CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc3ccccc3)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OCc6ccccc6"}, {"compound_id": 3443009, "pref_name": "METHYL 4'-((1-METHYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)METHYL)BIPHENYL-2-CARBOXYLATE", "inchikey": "KBACXIFPXVZKIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24N4O2/c1-33-27-10-6-5-9-26(27)32-29(33)22-15-16-25-28(17-22)34(19-31-25)18-20-11-13-21(14-12-20)23-7-3-4-8-24(23)30(35)36-2/h3-17,19H,18H2,1-2H3", "smiles": "COC(=O)c1ccccc1c2ccc(Cn3cnc4ccc(cc34)c5nc6ccccc6n5C)cc2"}, {"compound_id": 3209771, "pref_name": "5-NITROPYRIMIDIN-2-AMINE", "inchikey": "SSHFCFRJYJIJDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)", "smiles": "Nc1ncc(cn1)[N+](=O)[O-]"}, {"compound_id": 3229786, "pref_name": "IMITRODAST", "inchikey": "KRBSZXUPPSXPAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O2S/c16-13(17)10-2-1-9-5-11(18-12(9)6-10)7-15-4-3-14-8-15/h3-6,8H,1-2,7H2,(H,16,17)", "smiles": "OC(=O)C1=Cc2sc(Cn3ccnc3)cc2CC1"}, {"compound_id": 3193658, "pref_name": "[D-ASP3]MC-RE", "inchikey": "UPXKDXCMCOZZFB-KAXOOBBASA-N", "inchi": "InChI=1S/C47H68N10O14/c1-25(22-26(2)36(71-7)23-30-12-9-8-10-13-30)15-16-31-27(3)40(62)55-34(45(67)68)17-19-38(59)57(6)29(5)42(64)51-28(4)41(63)54-32(14-11-21-50-47(48)49)43(65)56-35(46(69)70)24-37(58)52-33(44(66)53-31)18-20-39(60)61/h8-10,12-13,15-16,22,26-28,31-36H,5,11,14,17-21,23-24H2,1-4,6-7H3,(H,51,64)(H,52,58)(H,53,66)(H,54,63)(H,55,62)(H,56,65)(H,60,61)(H,67,68)(H,69,70)(H4,48,49,50)/b16-15+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCC(O)=O)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3458911, "pref_name": "7-(2-CHLOROBENZO(H)QUINOLIN-4-YLOXY)-4-METHYL-2H-CHROMEN-2-ONE", "inchikey": "ZXUCJCWXNGHLTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14ClNO3/c1-13-10-22(26)28-19-11-15(7-9-16(13)19)27-20-12-21(24)25-23-17-5-3-2-4-14(17)6-8-18(20)23/h2-12H,1H3", "smiles": "CC1=CC(=O)Oc2cc(Oc3cc(Cl)nc4c3ccc5ccccc45)ccc12"}, {"compound_id": 3440475, "pref_name": "6-METHOXYCAMALEXIN", "inchikey": "FGXYYCWDPYDAOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2OS/c1-15-8-2-3-9-10(7-14-11(9)6-8)12-13-4-5-16-12/h2-7,14H,1H3", "smiles": "COc1ccc2c(c[nH]c2c1)c3nccs3"}, {"compound_id": 3244783, "pref_name": "PERFLUORO(3-(1-(ETHENYLOXY)PROPAN-2-YLOXY)PROPANENITRILE)", "inchikey": "LYIPDZSLYLDLCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F13NO2/c9-2(10)3(11)23-8(20,21)5(14,6(15,16)17)24-7(18,19)4(12,13)1-22", "smiles": "FC(F)=C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C#N)C(F)(F)F"}, {"compound_id": 3440976, "pref_name": "11-CYANOIMINO-5-FLUORO-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIENE-12-CARBOXYLIC ACIDMETHYL ESTER", "inchikey": "FSCYWQJABDASLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13FN4O3/c1-14-6-10(9-4-3-8(15)5-11(9)22-14)19(13(20)21-2)12(18-14)17-7-16/h3-5,10H,6H2,1-2H3,(H,17,18)", "smiles": "COC(=O)N1C2CC(C)(N/C/1=N\\C#N)Oc3cc(F)ccc23"}, {"compound_id": 3262332, "pref_name": "TRANS,TRANS-HEXA-2,4-DIENE", "inchikey": "APPOKADJQUIAHP-GGWOSOGESA-N", "inchi": "InChI=1/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3", "smiles": "C(C=CC)=CC"}, {"compound_id": 3248562, "pref_name": "TETRAHYDRO-2-(9-TETRADECENYLOXY)-2H-PYRAN", "inchikey": "FUYLUCBYVQPAQH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-19-16-13-15-18-21-19/h5-6,19H,2-4,7-18H2,1H3", "smiles": "O(CCCCCCCCC=CCCCC)C1OCCCC1"}, {"compound_id": 3233222, "pref_name": "(S)-1-BENZOYL-N,N-DIETHYL-5-OXOPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "BQWDCWDJASHHKV-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H20N2O3/c1-3-17(4-2)16(21)13-10-11-14(19)18(13)15(20)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3/t13-/m0/s1", "smiles": "CCN(CC)C(=O)C1CCC(=O)N1C(=O)c1ccccc1"}, {"compound_id": 3206193, "pref_name": "POTASSIUM 6-BROMO-2-NAPHTHYL SULPHATE", "inchikey": "MYMXPVXZMNQAMO-UHFFFAOYSA-M", "inchi": "InChI=1/C10H7BrO4S.K/c11-9-3-1-8-6-10(15-16(12,13)14)4-2-7(8)5-9;/h1-6H,(H,12,13,14);/q;+1/p-1", "smiles": "[K+].O=S(=O)([O-])OC1=CC=C2C=C(Br)C=CC2=C1"}, {"compound_id": 3196104, "pref_name": "1,1-DICHLORO-3,3-DIMETHYLBUTANE", "inchikey": "BLRPQFOUUPCTED-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl2/c1-6(2,3)4-5(7)8/h5H,4H2,1-3H3", "smiles": "CC(C)(C)CC(Cl)Cl"}, {"compound_id": 3220546, "pref_name": "5-[[4-[[4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-7-SULPHO-1-NAPHTHYL)AZO]-1-NAPHTHYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONIC ACID", "inchikey": "LWQGDVCHDQAPLU-UHFFFAOYSA-N", "inchi": "InChI=1/C33H22ClN9O12S4/c34-31-37-32(35)39-33(38-31)36-24-8-9-27(22-13-16(56(44,45)46)5-6-20(22)24)41-40-25-10-11-26(19-4-2-1-3-18(19)25)42-43-30-23-14-17(57(47,48)49)15-29(59(53,54)55)21(23)7-12-28(30)58(50,51)52/h1-15H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,35,36,37,38,39)", "smiles": "O=S(=O)(O)C=1C=CC=2C(=CC=C(N=NC3=CC=C(N=NC4=C5C=C(C=C(C5=CC=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C=6C=CC=CC36)C2C1)NC=7N=C(Cl)N=C(N7)N"}, {"compound_id": 3430024, "pref_name": "1-(3-ETHOXY-2-FLUORO-6-METHOXYPHENETHYL)-3-(5-CHLOROPYRIDIN-2-YL)THIOUREA ", "inchikey": "SZFTVMMXACFMSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClFN3O2S/c1-3-24-14-6-5-13(23-2)12(16(14)19)8-9-20-17(25)22-15-7-4-11(18)10-21-15/h4-7,10H,3,8-9H2,1-2H3,(H2,20,21,22,25)", "smiles": "CCOc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F"}, {"compound_id": 3262039, "pref_name": "CYCLOHEXYL DOCOSANOATE", "inchikey": "OZWZNKGRBDNXNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(29)30-27-24-21-20-22-25-27/h27H,2-26H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCCCC1"}, {"compound_id": 3261163, "pref_name": "3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPYL OLEATE", "inchikey": "QQVGEJLUEOSDBB-KTKRTIGZSA-N", "inchi": "InChI=1/C23H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)28-21-23(18-24,19-25)20-26/h9-10,24-26H,2-8,11-21H2,1H3", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCC(CO)(CO)CO"}, {"compound_id": 3231108, "pref_name": "4-CHLORO-1-FLUORO-2-NITROBENZENE", "inchikey": "DIAWBHLTWNWYGR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3ClFNO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H", "smiles": "O=[N+]([O-])C1=CC(Cl)=CC=C1F"}, {"compound_id": 3208716, "pref_name": "TERT-BUTYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "WKDVTRCQGQPBNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O4S/c1-14(2,3)20-21(18,19)12-6-4-5-10-9(12)7-8-11(16-15)13(10)17/h4-8H,1-3H3", "smiles": "CC(C)(C)OS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O"}, {"compound_id": 3218280, "pref_name": "3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYLPROPANOIC ACID", "inchikey": "PTBDIHRZYDMNKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)", "smiles": "CC(CO)(CO)C(O)=O"}, {"compound_id": 3451374, "pref_name": "TETRALONE-4-O-BETA-D-GLUCOPYRANOSIDE", "inchikey": "RRWGQAMZCVWION-RCZWDNKTSA-N", "inchi": "InChI=1S/C16H20O7/c17-7-12-13(19)14(20)15(21)16(23-12)22-11-6-5-10(18)8-3-1-2-4-9(8)11/h1-4,11-17,19-21H,5-7H2/t11-,12+,13+,14-,15+,16+/m0/s1", "smiles": "OC[C@H]1O[C@@H](O[C@H]2CCC(=O)c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3430702, "pref_name": "2,3-METHYLENEDIOXY-9,10-DIMETHOXY-13-METHYLPROTOBERBERINE CHLORIDE ", "inchikey": "MLEFNGNLISNJEQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H20NO4.ClH/c1-12-14-4-5-17(23-2)21(24-3)16(14)10-22-7-6-13-8-18-19(26-11-25-18)9-15(13)20(12)22;/h4-5,8-10H,6-7,11H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].COc1ccc2c(C)c3c4cc5OCOc5cc4CC[n+]3cc2c1OC"}, {"compound_id": 3247448, "pref_name": "AMINES, TALLOW, 6+2 EO (R=H)", "inchikey": "JBLDIPOVANSIGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35NO8/c18-3-7-20-5-1-17-2-6-21-9-11-23-13-15-25-16-14-24-12-10-22-8-4-19/h17-19H,1-16H2", "smiles": "OCCOCCNCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2319645, "pref_name": "TOMIVOSERTIB", "inchikey": "HKTBYUWLRDZAJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)", "smiles": "Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1"}, {"compound_id": 3221686, "pref_name": "BUFOGENIN", "inchikey": "ATLJNLYIJOCWJE-NEKURZDCSA-N", "inchi": "InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17?,18?,19-,20-,22+,23-,24-/m1/s1", "smiles": "C[C@]12CC[C@H](O)C[C@H]1CCC3C2CC[C@]4(C)[C@H](C[C@H]5O[C@@]345)C6=COC(=O)C=C6"}, {"compound_id": 3446952, "pref_name": "3-(3-BROMOBENZYLOXY)-N-ETHYL-1-METHYL-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "YROITTBNITYUOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22BrN3O2/c1-4-9-21(5-2)17(22)15-11-20(3)19-16(15)23-12-13-7-6-8-14(18)10-13/h6-8,10-11H,4-5,9,12H2,1-3H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCc2cccc(Br)c2"}, {"compound_id": 3443596, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(4-NITROPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "UEYRATVYVSSBFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21N5O8S/c33-13-12-31-15-22(26(35)21-14-23(34)24-20(25(21)31)2-1-11-28-24)27(36)29-16-5-9-19(10-6-16)41(39,40)30-17-3-7-18(8-4-17)32(37)38/h1-11,14-15,30,33-34H,12-13H2,(H,29,36)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(cc3)[N+](=O)[O-])C(=O)c4cc(O)c5ncccc5c14"}, {"compound_id": 3211238, "pref_name": "1-CHLORO-4-[(METHYLTHIO)METHYL]BENZENE", "inchikey": "IXJYIAHRRUZCOB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9ClS/c1-10-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3", "smiles": "ClC1=CC=C(C=C1)CSC"}, {"compound_id": 3440145, "pref_name": "N-(4-METHOXYPHENYL)-2-(3-(4-METHOXYPHENYL)PROPANOYL)HYDRAZINECARBOXAMIDE", "inchikey": "FFVARZANBNCMRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O4.C2H6/c1-24-14-10-7-13(8-11-14)9-12-17(22)20-21-18(23)19-15-5-3-4-6-16(15)25-2;1-2/h3-8,10-11H,9,12H2,1-2H3,(H,20,22)(H2,19,21,23);1-2H3", "smiles": "CC.COc1ccc(CCC(=O)NNC(=O)Nc2ccccc2OC)cc1"}, {"compound_id": 3221043, "pref_name": "ETHYL DICHLOROPHOSPHITE", "inchikey": "PVCINRPAXRJLEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5Cl2OP/c1-2-5-6(3)4/h2H2,1H3", "smiles": "CCOP(Cl)Cl"}, {"compound_id": 3244615, "pref_name": "4-CARBOXYPHENYL 4-(HEXYLOXY)BENZOATE", "inchikey": "VQLWORYWCJWAAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22O5/c1-2-3-4-5-14-24-17-10-8-16(9-11-17)20(23)25-18-12-6-15(7-13-18)19(21)22/h6-13H,2-5,14H2,1H3,(H,21,22)", "smiles": "CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O"}, {"compound_id": 3211740, "pref_name": "ELCATONIN", "inchikey": "JYSJVJJVLNYRKL-QPHHPWFVSA-N", "inchi": "InChI=1S/C148H244N42O47/c1-69(2)52-92(178-142(231)115(75(13)14)185-128(217)87-30-21-20-22-36-113(208)237-67-84(151)122(211)172-98(59-107(154)200)136(225)176-96(56-73(9)10)134(223)182-102(66-192)139(228)188-116(77(16)193)143(232)171-87)123(212)161-63-109(202)165-85(31-23-25-47-149)124(213)173-95(55-72(7)8)133(222)181-101(65-191)138(227)169-89(41-44-105(152)198)126(215)167-91(43-46-111(204)205)127(216)175-94(54-71(5)6)132(221)177-97(58-82-61-158-68-163-82)135(224)166-86(32-24-26-48-150)125(214)174-93(53-70(3)4)131(220)168-90(42-45-106(153)199)130(219)187-118(79(18)195)145(234)180-100(57-81-37-39-83(197)40-38-81)146(235)190-51-29-35-104(190)140(229)170-88(33-27-49-159-148(156)157)129(218)186-117(78(17)194)144(233)179-99(60-112(206)207)137(226)184-114(74(11)12)141(230)162-62-108(201)164-76(15)121(210)160-64-110(203)183-119(80(19)196)147(236)189-50-28-34-103(189)120(155)209/h37-40,61,68-80,84-104,114-119,191-197H,20-36,41-60,62-67,149-151H2,1-19H3,(H2,152,198)(H2,153,199)(H2,154,200)(H2,155,209)(H,158,163)(H,160,210)(H,161,212)(H,162,230)(H,164,201)(H,165,202)(H,166,224)(H,167,215)(H,168,220)(H,169,227)(H,170,229)(H,171,232)(H,172,211)(H,173,213)(H,174,214)(H,175,216)(H,176,225)(H,177,221)(H,178,231)(H,179,233)(H,180,234)(H,181,222)(H,182,223)(H,183,203)(H,184,226)(H,185,217)(H,186,218)(H,187,219)(H,188,228)(H,204,205)(H,206,207)(H4,156,157,159)/t76-,77+,78+,79+,80+,84-,85-,86-,87?,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,114-,115-,116-,117-,118-,119-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C1CCCCCC(=O)OC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N5CCC[C@H]5C(N)=O"}, {"compound_id": 3229983, "pref_name": "DIISOPROPYLAMINOETHYL METHYL THIOLOPHOSPHONATE", "inchikey": "UOXJNGFFPMOZDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22NO2PS/c1-8(2)10(9(3)4)6-7-14-13(5,11)12/h8-9H,6-7H2,1-5H3,(H,11,12)", "smiles": "CC(C)N(CCS[P](C)(O)=O)C(C)C"}, {"compound_id": 3460093, "pref_name": "N-(3-HYDROXYPHENYL)-3-(1H-IMIDAZOL-1-YL)PROPANAMIDE", "inchikey": "HSSLZCYOKWFMGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O2/c16-11-3-1-2-10(8-11)14-12(17)4-6-15-7-5-13-9-15/h1-3,5,7-9,16H,4,6H2,(H,14,17)", "smiles": "Oc1cccc(NC(=O)CCn2ccnc2)c1"}, {"compound_id": 3452570, "pref_name": "1-(2'-ETHOXY-BIPHENYL-4-YL)-1-[5-(2-ETHOXY-PHENYL)-BENZOFURAN-2-YL]-2-METHYL-PROPAN-1-OL", "inchikey": "JIANKVBHJWGUTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34O4/c1-5-36-31-13-9-7-11-28(31)24-15-18-27(19-16-24)34(35,23(3)4)33-22-26-21-25(17-20-30(26)38-33)29-12-8-10-14-32(29)37-6-2/h7-23,35H,5-6H2,1-4H3", "smiles": "CCOc1ccccc1c2ccc(cc2)C(O)(C(C)C)c3oc4ccc(cc4c3)c5ccccc5OCC"}, {"compound_id": 3437413, "pref_name": "2-(4-CHLOROPHENYLIMINO)-5-(2-NITROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "BCIOXSHDHNZHAT-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H10ClN3O3S/c17-11-5-7-12(8-6-11)18-16-19-15(21)14(24-16)9-10-3-1-2-4-13(10)20(22)23/h1-9H,(H,18,19,21)/b14-9-", "smiles": "[O-][N+](=O)c1ccccc1\\C=C\\2/S\\C(=N\\c3ccc(Cl)cc3)\\NC2=O"}, {"compound_id": 3210714, "pref_name": "IODIXANOL", "inchikey": "NBQNWMBBSKPBAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)", "smiles": "CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I"}, {"compound_id": 3239702, "pref_name": "MC-RABA", "inchikey": "WXXHHUKDBIZLGN-WGWRYDTPSA-N", "inchi": "InChI=1S/C47H70N10O12/c1-10-32-43(63)53-33(19-18-25(2)23-26(3)36(69-9)24-31-15-12-11-13-16-31)27(4)39(59)55-35(45(65)66)20-21-37(58)57(8)30(7)42(62)51-29(6)41(61)54-34(17-14-22-50-47(48)49)44(64)56-38(46(67)68)28(5)40(60)52-32/h11-13,15-16,18-19,23,26-29,32-36,38H,7,10,14,17,20-22,24H2,1-6,8-9H3,(H,51,62)(H,52,60)(H,53,63)(H,54,61)(H,55,59)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b19-18+,25-23+/t26-,27-,28-,29+,32-,33-,34-,35+,36-,38+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3454651, "pref_name": "N2,N4-DIETHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "LWVNTGBZUZCBDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12Cl3N5/c1-3-12-6-14-5(8(9,10)11)15-7(16-6)13-4-2/h3-4H2,1-2H3,(H2,12,13,14,15,16)", "smiles": "CCNc1nc(NCC)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3244056, "pref_name": "PENTAPROPENYL SUCCINIC ANHYDRIDE", "inchikey": "RYNKSPIWLXKJHG-ZJUUUORDSA-N", "inchi": "InChI=1S/C12H18O3/c1-3-5-6-7-9(4-2)10-8-11(13)15-12(10)14/h4,9-10H,2-3,5-8H2,1H3/t9-,10+/m1/s1", "smiles": "CCCCC[C@@H](C=C)[C@@H]1CC(=O)OC1=O"}, {"compound_id": 2127919, "pref_name": "PROCATEROL HYDROCHLORIDE", "inchikey": "AEQDBKHAAWUCMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H", "smiles": "CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl"}, {"compound_id": 3451233, "pref_name": "2-PHENYL-3-(2-(THIAZOL-2-YLAMINO)ETHYLAMINO)QUINAZOLIN-4(3H)-ONE", "inchikey": "AUELUGZVBSPOAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5OS/c25-18-15-8-4-5-9-16(15)23-17(14-6-2-1-3-7-14)24(18)22-11-10-20-19-21-12-13-26-19/h1-9,12-13,22H,10-11H2,(H,20,21)", "smiles": "O=C1N(NCCNc2nccs2)C(=Nc3ccccc13)c4ccccc4"}, {"compound_id": 3205893, "pref_name": "C.I. SOLVENT YELLOW 56", "inchikey": "SJJISKLXUJVZOA-ISLYRVAYSA-N", "inchi": "InChI=1S/C16H19N3/c1-3-19(4-2)16-12-10-15(11-13-16)18-17-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3/b18-17-", "smiles": "CCN(CC)c1ccc(cc1)N=Nc1ccccc1"}, {"compound_id": 3457514, "pref_name": "7-(5-CHLORO-2-HYDROXYPHENYL)-4-(3-(4-FLUOROPHENYL)-1-PHENYL-1H-PYRAZOL-4YL)-3,7-DI-METHYL-1-PHENYL-4,6,7,8-TETRAHYDROPYRAZOLO[4',3':5,6]PYRANO[2,3-D]PYRIMIDIN-5(1H)-ONE", "inchikey": "ISFQKNOYBDCWCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H28ClFN6O3/c1-21-30-31(27-20-44(25-9-5-3-6-10-25)43-33(27)22-13-16-24(39)17-14-22)32-34(47)40-37(2,28-19-23(38)15-18-29(28)46)41-35(32)48-36(30)45(42-21)26-11-7-4-8-12-26/h3-20,31,41,46H,1-2H3,(H,40,47)", "smiles": "Cc1nn(c2OC3=C(C(c4cn(nc4c5ccc(F)cc5)c6ccccc6)c12)C(=O)NC(C)(N3)c7cc(Cl)ccc7O)c8ccccc8"}, {"compound_id": 3441179, "pref_name": "N'1,N'4-BIS(4-CHLOROBENZYLIDENE)PIPERAZINE-1,4-BIS(CARBOTHIOHYDRAZIDE)", "inchikey": "RWJZIYYVEVGXEI-RNIAWFEPSA-N", "inchi": "InChI=1S/C20H20Cl2N6S2/c21-17-5-1-15(2-6-17)13-23-25-19(29)27-9-11-28(12-10-27)20(30)26-24-14-16-3-7-18(22)8-4-16/h1-8,13-14H,9-12H2,(H,25,29)(H,26,30)/b23-13+,24-14+", "smiles": "Clc1ccc(\\C=N\\NC(=S)N2CCN(CC2)C(=S)N\\N=C\\c3ccc(Cl)cc3)cc1"}, {"compound_id": 3211771, "pref_name": "SODIUM BIS[2-(3-CHLOROPHENYL)-2,4-DIHYDRO-4-[[2-HYDROXY-5-MESYLPHENYL]AZO]-5-METHYL-3H-PYRAZOL-3-ONATO(2-)]COBALTATE(1-)", "inchikey": "MZNCUCROCAVKJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN4O4S/c1-10-16(17(24)22(21-10)12-5-3-11(18)4-6-12)20-19-14-9-13(27(2,25)26)7-8-15(14)23/h3-9,23-24H,1-2H3", "smiles": "[Na+].[Co+3].Cc1nn(c([O-])c1N=Nc2cc(ccc2[O-])[S](C)(=O)=O)c3ccc(Cl)cc3.Cc4nn(c([O-])c4N=Nc5cc(ccc5[O-])[S](C)(=O)=O)c6ccc(Cl)cc6"}, {"compound_id": 3261023, "pref_name": "ALUMINIUM TRIETHANOLATE", "inchikey": "JPUHCPXFQIXLMW-UHFFFAOYSA-N", "inchi": "InChI=1/3C2H5O.Al/c3*1-2-3;/h3*2H2,1H3;/q3*-1;+3", "smiles": "[Al+3].CC[O-].CC[O-].CC[O-]"}, {"compound_id": 3217226, "pref_name": "AZULENO[4,5-B]FURAN-2,9-DIONE, DECAHYDRO-6A-HYDR", "inchikey": "GEUJJEYGSRWXPC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3", "smiles": "CC1CCC2C(OC(=O)C2=C)C2(C)C(=O)CCC12O"}, {"compound_id": 3440266, "pref_name": "1-(2,2-DICHLORO-1-ISOBUTOXYETHOXY)-2-METHYLPROPANE", "inchikey": "KTEIGPOLVZSPSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20Cl2O2/c1-7(2)5-13-10(9(11)12)14-6-8(3)4/h7-10H,5-6H2,1-4H3", "smiles": "CC(C)COC(OCC(C)C)C(Cl)Cl"}, {"compound_id": 3433993, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID PYRIDIN-2-YLMETHYLENE-HYDRAZIDE", "inchikey": "OYPBLXKAVPGSOK-KEBDBYFISA-N", "inchi": "InChI=1S/C18H17N5O2/c1-3-23-11-15(16(24)14-8-7-12(2)21-17(14)23)18(25)22-20-10-13-6-4-5-9-19-13/h4-11H,3H2,1-2H3,(H,22,25)/b20-10+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccccn2)C(=O)c3ccc(C)nc13"}, {"compound_id": 3447470, "pref_name": "1-METHYLAMINO-2-NITRO-1-[{(5-METHYL)TETRAHYDRO-3-FURYL}METHYLAMINO]ETHYLENE", "inchikey": "FPDWRJKIGTWVPD-WEVVVXLNSA-N", "inchi": "InChI=1S/C9H17N3O3/c1-7-3-8(6-15-7)4-11-9(10-2)5-12(13)14/h5,7-8,10-11H,3-4,6H2,1-2H3/b9-5+", "smiles": "CN\\C(=C/[N+](=O)[O-])\\NCC1COC(C)C1"}, {"compound_id": 3211343, "pref_name": "4-HYDROXYPHENYL 4-PYRIDYL KETONE", "inchikey": "LLLTWNAZYHQOLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c14-11-3-1-9(2-4-11)12(15)10-5-7-13-8-6-10/h1-8,14H", "smiles": "Oc1ccc(cc1)C(=O)c1ccncc1"}, {"compound_id": 3261724, "pref_name": "7-AMINO-4-HYDROXY-3-[(7-SULPHO-1-NAPHTHYL)AZO]NAPHTHALENE-2-SULPHONIC ACID, SODIUM SALT", "inchikey": "UTRYYZGMTWOTBM-GHVJWSGMSA-N", "inchi": "InChI=1S/C20H15N3O7S2/c21-13-5-7-15-12(8-13)9-18(32(28,29)30)19(20(15)24)23-22-17-3-1-2-11-4-6-14(10-16(11)17)31(25,26)27/h1-10,19H,21H2,(H,25,26,27)(H,28,29,30)/b23-22+", "smiles": "[Na+].[Na+].Nc1ccc2C(=O)C(=N/Nc3cccc4ccc(cc34)[S]([O-])(=O)=O)C(=Cc2c1)[S]([O-])(=O)=O"}, {"compound_id": 3210107, "pref_name": "1-BUTENE, 2-METHYL-4-[(3-METHYL-2-BUTENYL)OXY]-", "inchikey": "SBKPSGLYGQUMEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)5-7-11-8-6-10(3)4/h6H,1,5,7-8H2,2-4H3", "smiles": "CC(=C)CCOCC=C(C)C"}, {"compound_id": 3221288, "pref_name": "2-(3-PYRIDYLOXY)BENZOTHIAZOLE", "inchikey": "TUDRTMMRQNPVLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2OS/c1-2-6-11-10(5-1)14-12(16-11)15-9-4-3-7-13-8-9/h1-8H", "smiles": "O(c1nc2c(s1)cccc2)c1cccnc1"}, {"compound_id": 3246490, "pref_name": "6,6-DIBUTYL-4,4,8,8-TETRAETHOXY-3,5,7,9-TETRAOXA-4,8-DISILA-6-STANNAUNDECANE", "inchikey": "LVILMLNOLVAYLR-UHFFFAOYSA-N", "inchi": "InChI=1/2C6H15O4Si.2C4H9.Sn/c2*1-4-8-11(7,9-5-2)10-6-3;2*1-3-4-2;/h2*4-6H2,1-3H3;2*1,3-4H2,2H3;/q2*-1;;;+2/rC20H48O8Si2Sn/c1-9-17-19-31(20-18-10-2,27-29(21-11-3,22-12-4)23-13-5)28-30(24-14-6,25-15-7)26-16-8/h9-20H2,1-8H3", "smiles": "O(CC)[Si](OCC)(OCC)O[Sn](O[Si](OCC)(OCC)OCC)(CCCC)CCCC"}, {"compound_id": 3458671, "pref_name": "2-PYRIDIN-2-YL-3-(1-THIA-3,4,9-TRIAZA-FLUOREN-2-YL)-THIAZOLIDIN-4-ONE", "inchikey": "MEEVDZZYSVIVSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N5OS2/c23-13-9-24-16(12-7-3-4-8-18-12)22(13)17-21-20-14-10-5-1-2-6-11(10)19-15(14)25-17/h1-8,16H,9H2", "smiles": "O=C1CSC(N1c2nnc3c4ccccc4nc3s2)c5ccccn5"}, {"compound_id": 3262213, "pref_name": "1H,5H,11H-[1]BENZOPYRANO[6,7,8-IJ]QUINOLIZIN-11-ONE, 10-ACETYL-2,3,6,7-TETRAHYDRO-", "inchikey": "JBPCDMSEJVCNGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO3/c1-10(19)14-9-12-8-11-4-2-6-18-7-3-5-13(15(11)18)16(12)21-17(14)20/h8-9H,2-7H2,1H3", "smiles": "CC(=O)c1cc2c(oc1=O)c1c3N(CCCc3c2)CCC1"}, {"compound_id": 3253531, "pref_name": "6-OCTEN-3-ONE, 2,4,4,7-TETRAMETHYL-", "inchikey": "CTLDWNVYXLHMAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-9(2)7-8-12(5,6)11(13)10(3)4/h7,10H,8H2,1-6H3", "smiles": "CC(C)C(=O)C(C)(C)CC=C(C)C"}, {"compound_id": 3428788, "pref_name": "3-METHYL-1-PHENYL-5-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "HNMCTYCUHNZIAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N6O2/c1-16-23(25(32)33)22(31(28-16)19-7-3-2-4-8-19)15-17-11-13-18(14-12-17)20-9-5-6-10-21(20)24-26-29-30-27-24/h2-14H,15H2,1H3,(H,32,33)(H,26,27,29,30)", "smiles": "Cc1nn(c(Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c1C(=O)O)c5ccccc5"}, {"compound_id": 3253290, "pref_name": "3-((2-AMINOPHENYL)METHYL)-O-TOLUIDINE", "inchikey": "SUCBNRFUDIQDNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c1-10-11(6-4-8-13(10)15)9-12-5-2-3-7-14(12)16/h2-8H,9,15-16H2,1H3", "smiles": "Cc1c(N)cccc1Cc1c(N)cccc1"}, {"compound_id": 3458046, "pref_name": "(2S,5S,8S,11S,14S,20S,26S,29S)-29-(((9H-FLUOREN-9-YL)METHOXY)CARBONYLAMINO)-20-(2-AMINO-2-OXOETHYL)-8,11-BIS(4-AMINOBUTYL)-2,5,14-TRIS(3-GUANIDINOPROPYL)-26-(4-HYDROXYBENZYL)-23,23-DIMETHYL-4,7,10,13,16,19,22,25,28-NONAOXO-3,6,9,12,15,18,21,24,27-NONAAZADOTRIACONTANE-1,32-DIOIC ACID", "inchikey": "JSNUYAADUYCYNR-XKIFMCPMSA-N", "inchi": "InChI=1S/C69H104N22O17/c1-69(2,91-62(103)51(34-38-23-25-39(92)26-24-38)88-61(102)49(27-28-55(95)96)90-68(107)108-37-44-42-16-5-3-14-40(42)41-15-4-6-17-43(41)44)64(106)89-52(35-53(72)93)56(97)82-36-54(94)83-45(20-11-31-79-65(73)74)57(98)84-46(18-7-9-29-70)58(99)85-47(19-8-10-30-71)59(100)86-48(21-12-32-80-66(75)76)60(101)87-50(63(104)105)22-13-33-81-67(77)78/h3-6,14-17,23-26,44-52,92H,7-13,18-22,27-37,70-71H2,1-2H3,(H2,72,93)(H,82,97)(H,83,94)(H,84,98)(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H,89,106)(H,90,107)(H,91,103)(H,95,96)(H,104,105)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t45-,46-,47-,48-,49-,50-,51-,52-/m0/s1", "smiles": "CC(C)(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2c3ccccc3c4ccccc24)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O"}, {"compound_id": 3227957, "pref_name": "PENTANOIC ACID, 2-HYDROXY-4-METHYL-", "inchikey": "LVRFTAZAXQPQHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1", "smiles": "CC(C)CC(C(=O)O)O"}, {"compound_id": 3430285, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[4,3-C]PYRIDIN-4-YL)PHENYL)-3-(3-(TRIFLUOROMETHYL)PHENYL)UREA", "inchikey": "HCBPLVRDBFSYDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F3N6O/c21-20(22,23)12-2-1-3-14(10-12)27-19(30)26-13-6-4-11(5-7-13)17-16-15(8-9-25-17)28-29-18(16)24/h1-10H,(H3,24,28,29)(H2,26,27,30)", "smiles": "Nc1n[nH]c2ccnc(c3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)cc3)c12"}, {"compound_id": 3428022, "pref_name": "3-(3,4-DIHYDRO-1H-PYRAZINO[1,2-B]ISOQUINOLIN-2(6H,11H,11AH)-YL)-N-(2-ETHYLPHENYL)PROPANAMIDE ", "inchikey": "NSYBMTDJKDYICG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N3O/c1-2-18-7-5-6-10-22(18)24-23(27)11-12-25-13-14-26-16-20-9-4-3-8-19(20)15-21(26)17-25/h3-10,21H,2,11-17H2,1H3,(H,24,27)", "smiles": "CCc1ccccc1NC(=O)CCN2CCN3Cc4ccccc4CC3C2"}, {"compound_id": 3237405, "pref_name": "2,4-DIFLUOROPHENOL", "inchikey": "NVWVWEWVLBKPSM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4F2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H", "smiles": "FC1=CC=C(O)C(F)=C1"}, {"compound_id": 3202145, "pref_name": "PHENOL, 4-[(9-ETHYL-9H-CARBAZOL-3-YL)AMINO]-", "inchikey": "HJAHTYAEYAVPTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O/c1-2-22-19-6-4-3-5-17(19)18-13-15(9-12-20(18)22)21-14-7-10-16(23)11-8-14/h3-13,21,23H,2H2,1H3", "smiles": "CCn1c2ccc(Nc3ccc(O)cc3)cc2c2c1cccc2"}, {"compound_id": 3195965, "pref_name": "CICORTONIDE", "inchikey": "SOESEFMFRCCMQV-OWWZPPRQSA-N", "inchi": "InChI=1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21?,22?,24+,26?,27?,28-,29+/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]3C4CC(=C5C=C(CCC5(C)[C@@]4(F)C(O)CC23C)OCCCl)C#N"}, {"compound_id": 3241522, "pref_name": "4-(1-METHYL-1-PHENYLETHYL)-N-(4-(1-METHYL-1-PHENYLETHYL)PHENYL)-N-NITROSOANILINE", "inchikey": "DFFUDDIDAFAXEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30N2O/c1-29(2,23-11-7-5-8-12-23)25-15-19-27(20-16-25)32(31-33)28-21-17-26(18-22-28)30(3,4)24-13-9-6-10-14-24/h5-22H,1-4H3", "smiles": "CC(C)(c1ccccc1)c1ccc(cc1)N(N=O)c1ccc(cc1)C(C)(C)c1ccccc1"}, {"compound_id": 3459767, "pref_name": "(4-METHYLPIPERAZIN-1-YL)(1-PHENYL-3-(THIOPHEN-3-YL)-1H-PYRAZOL-4-YL)METHANONE", "inchikey": "ACMQFBLXRBFEQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4OS/c1-21-8-10-22(11-9-21)19(24)17-13-23(16-5-3-2-4-6-16)20-18(17)15-7-12-25-14-15/h2-7,12-14H,8-11H2,1H3", "smiles": "CN1CCN(CC1)C(=O)c2cn(nc2c3ccsc3)c4ccccc4"}, {"compound_id": 3455418, "pref_name": "2-HEXYL-6-ISOBUTOXY-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "YQFNZVHHPHJTDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H37NO3/c1-4-5-6-8-11-19-21(23)18(15-22-12-9-7-10-13-22)14-20(25-19)24-16-17(2)3/h14,17,19-20H,4-13,15-16H2,1-3H3", "smiles": "CCCCCCC1OC(OCC(C)C)C=C(CN2CCCCC2)C1=O"}, {"compound_id": 3221168, "pref_name": "SODIUM 4-[[2,4-DIHYDROXY-3-(PHENYLAZO)PHENYL]AZO]BENZENESULPHONATE", "inchikey": "WYEXAYPDEBUFSB-UHFFFAOYSA-M", "inchi": "InChI=1/C18H14N4O5S.Na/c23-16-11-10-15(18(24)17(16)22-20-12-4-2-1-3-5-12)21-19-13-6-8-14(9-7-13)28(25,26)27;/h1-11,23-24H,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(O)C(N=NC=3C=CC=CC3)=C2O)C=C1"}, {"compound_id": 3224713, "pref_name": "5-ISOPROPYLIDENE-2-METHYL-2-VINYLTETRAHYDROFURAN", "inchikey": "WQPNOBILTLSAAX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5H,1,6-7H2,2-4H3", "smiles": "O1C(=C(C)C)CCC1(C=C)C"}, {"compound_id": 2320553, "pref_name": "FISETIN", "inchikey": "XHEFDIBZLJXQHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H", "smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12"}, {"compound_id": 3221395, "pref_name": "ARGATROBAN MONOHYDRATE", "inchikey": "AIEZTKLTLCMZIA-VJCHTHLQSA-N", "inchi": "InChI=1S/C23H36N6O5S.H2O/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19;/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26);1H2/t14-,15-,17+,18-;/m1./s1", "smiles": "O.C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2"}, {"compound_id": 3440132, "pref_name": "5-((3,4-DIHYDROISOQUINOLIN-2(1H)-YL)METHYL)-3,3-DIETHYLDIHYDROFURAN-2(3H)-ONE", "inchikey": "SMAIHUAHUSQGKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO2/c1-3-18(4-2)11-16(21-17(18)20)13-19-10-9-14-7-5-6-8-15(14)12-19/h5-8,16H,3-4,9-13H2,1-2H3", "smiles": "CCC1(CC)CC(CN2CCc3ccccc3C2)OC1=O"}, {"compound_id": 3257002, "pref_name": "UREA, 1-(O-METHOXYPHENYL)-2-THIO-", "inchikey": "HXCHZMHFZXNFIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2OS/c1-11-7-5-3-2-4-6(7)10-8(9)12/h2-5H,1H3,(H3,9,10,12)", "smiles": "COc1c(NC(=S)N)cccc1"}, {"compound_id": 3258358, "pref_name": "ISOPROPYL TOLUENE-4-SULPHONATE", "inchikey": "SDQCGKJCBWXRMK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O3S/c1-8(2)13-14(11,12)10-6-4-9(3)5-7-10/h4-8H,1-3H3", "smiles": "O=S(=O)(OC(C)C)C1=CC=C(C=C1)C"}, {"compound_id": 3437280, "pref_name": "3-(5-CHLORO-2-OXOINDOLIN-3-YLIDENEAMINO)-2-(4-NITROPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "MQBJRVFDYFWNSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClN4O4S/c18-10-3-6-13-12(7-10)15(16(24)19-13)20-21-14(23)8-27-17(21)9-1-4-11(5-2-9)22(25)26/h1-7,17H,8H2,(H,19,20,24)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2SCC(=O)N2\\N=C\\3/C(=O)Nc4ccc(Cl)cc34"}, {"compound_id": 3242458, "pref_name": "FENAZAFLOR", "inchikey": "ISVQSVPUDBVFFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7Cl2F3N2O2/c16-9-6-11-12(7-10(9)17)22(13(21-11)15(18,19)20)14(23)24-8-4-2-1-3-5-8/h1-7H", "smiles": "FC(F)(F)c1nc2c(cc(Cl)c(Cl)c2)n1C(=O)Oc1ccccc1"}, {"compound_id": 3257232, "pref_name": "PROPANOIC ACID, 3-[(2-METHOXY-2-OXOETHYL)THIO]-, METHYL ESTER", "inchikey": "XNDKLLFGXIEGKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4S/c1-10-6(8)3-4-12-5-7(9)11-2/h3-5H2,1-2H3", "smiles": "COC(=O)CCSCC(=O)OC"}, {"compound_id": 3254924, "pref_name": "2-METHOXY-N-[2-NITRO-5-(PHENYLTHIO)PHENYL]ACETAMIDE", "inchikey": "LBHWUDRAIQBYHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O4S/c1-21-10-15(18)16-13-9-12(7-8-14(13)17(19)20)22-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,18)", "smiles": "COCC(=O)Nc1cc(Sc2ccccc2)ccc1[N+]([O-])=O"}, {"compound_id": 3452069, "pref_name": "5-(2-PHENYL-1H-INDOL-3-YL)-7-PHENYLPYRIDO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "GMFOVLVKWYAHIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19N5/c28-26-24-20(15-22(17-9-3-1-4-10-17)32-27(24)30-16-29-26)23-19-13-7-8-14-21(19)31-25(23)18-11-5-2-6-12-18/h1-16,31H,(H2,28,29,30,32)", "smiles": "Nc1ncnc2nc(cc(c3c([nH]c4ccccc34)c5ccccc5)c12)c6ccccc6"}, {"compound_id": 3459121, "pref_name": "1-(5-CHLORO-2-HYDROXYPHENYL)-3-(2,4-DIMETHYLPHENYL)PROP-2-EN-1-ONE", "inchikey": "SZJSECXUIKKWES-FNORWQNLSA-N", "inchi": "InChI=1S/C17H15ClO2/c1-11-3-4-13(12(2)9-11)5-7-16(19)15-10-14(18)6-8-17(15)20/h3-10,20H,1-2H3/b7-5+", "smiles": "Cc1ccc(\\C=C\\C(=O)c2cc(Cl)ccc2O)c(C)c1"}, {"compound_id": 3254214, "pref_name": "OCTADECANOIC ACID, PHENYL ESTER", "inchikey": "NUMNZKICGJJSHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)26-23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1"}, {"compound_id": 3209854, "pref_name": "1,1'-[IMINOBIS(ETHYLENEIMINOETHYLENE)]BIS[3-(OCTADECENYL)PYRROLIDINE-2,5-DIONE]", "inchikey": "AZUQMKNTKCEUKF-UHFFFAOYSA-N", "inchi": "InChI=1/C52H95N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-45-49(58)56(51(47)60)43-41-54-39-37-53-38-40-55-42-44-57-50(59)46-48(52(57)61)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,47-48,53-55H,3-32,37-46H2,1-2H3", "smiles": "O=C1N(C(=O)C(C=CCCCCCCCCCCCCCCCC)C1)CCNCCNCCNCCN2C(=O)CC(C=CCCCCCCCCCCCCCCCC)C2=O"}, {"compound_id": 3433706, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-(1,2-DIBENZOYL-2-TERT-BUTYLHYDRAZINYLTHIO)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "AMFPOMMXRGRGET-BXVZCJGGSA-N", "inchi": "InChI=1S/C27H28ClN7O4S/c1-27(2,3)33(24(36)21-10-6-4-7-11-21)34(25(37)22-12-8-5-9-13-22)40-32-17-16-31(26(32)30-35(38)39)19-20-14-15-23(28)29-18-20/h4-15,18H,16-17,19H2,1-3H3/b30-26-", "smiles": "CC(C)(C)N(N(SN1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-])C(=O)c3ccccc3)C(=O)c4ccccc4"}, {"compound_id": 3196948, "pref_name": "DINEX", "inchikey": "QJYHUJAGJUHXJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h6-8,15H,1-5H2", "smiles": "C1CCC(CC1)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O"}, {"compound_id": 3219969, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 22 EO", "inchikey": "AGUXOSGBYFDEQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C58H116O24/c1-3-4-5-6-7-8-9-10-11-12-14-61-16-18-63-20-22-65-24-26-67-28-30-69-32-34-71-36-38-73-40-42-75-44-46-77-48-50-79-52-54-81-56-57-82-55-53-80-51-49-78-47-45-76-43-41-74-39-37-72-35-33-70-31-29-68-27-25-66-23-21-64-19-17-62-15-13-58(59)60-2/h3-57H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3255359, "pref_name": "ALKENES, C12-30 A-, BROMO CHLORO", "inchikey": "SYVMBZPPHALHKO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38BrCl/c1-3-5-7-9-10-11-15-19(21)16-13-14-18-20(22)17-12-8-6-4-2/h3,19-20H,1,4-18H2,2H3", "smiles": "ClC(CCCCCC)CCCCC(Br)CCCCCCC=C"}, {"compound_id": 3448605, "pref_name": "HYDROXYTHAXTOMIN A", "inchikey": "NJJFTPZLHKIMEF-KSFYIVLOSA-N", "inchi": "InChI=1S/C22H22N4O7/c1-24-16(9-13-11-23-14-4-3-5-15(19(13)14)26(32)33)20(29)25(2)22(31,21(24)30)10-12-6-7-17(27)18(28)8-12/h3-8,11,16,23,27-28,31H,9-10H2,1-2H3/t16-,22+/m0/s1", "smiles": "CN1[C@@H](Cc2c[nH]c3cccc(c23)[N+](=O)[O-])C(=O)N(C)[C@@](O)(Cc4ccc(O)c(O)c4)C1=O"}, {"compound_id": 3433101, "pref_name": "1-NAPHTHOQUINOLINE", "inchikey": "WZJYKHNJTSNBHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H", "smiles": "c1ccc2c(c1)ccc3cccnc23"}, {"compound_id": 3453091, "pref_name": "4-(3-BROMOPHENYL)-2-(2-(O-TOLYLOXYMETHYL)PHENYL)THIAZOLE", "inchikey": "PCBANIMNJPTNFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18BrNOS/c1-16-7-2-5-12-22(16)26-14-18-8-3-4-11-20(18)23-25-21(15-27-23)17-9-6-10-19(24)13-17/h2-13,15H,14H2,1H3", "smiles": "Cc1ccccc1OCc2ccccc2c3nc(cs3)c4cccc(Br)c4"}, {"compound_id": 3453665, "pref_name": "5-((R)-(2-(1-(3,4-DICHLOROPHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)(METHOXY)METHYL)-3-METHYLISOXAZOLE", "inchikey": "DTPAKZKQFFMMND-HKCAPPADSA-N", "inchi": "InChI=1S/C21H19Cl2N3O2/c1-13-10-20(28-26-13)21(27-3)17-7-5-4-6-16(17)12-24-25-14(2)15-8-9-18(22)19(23)11-15/h4-12,21H,1-3H3/b24-12+,25-14+/t21-/m1/s1", "smiles": "CO[C@@H](c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3440908, "pref_name": "2-(4-FLUOROBENZYLAMINO)-7,7-DIMETHYL-7,8-DIHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "ZHTAGQHEOOENHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FN3O/c1-17(2)7-14-13(15(22)8-17)10-20-16(21-14)19-9-11-3-5-12(18)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,20,21)", "smiles": "CC1(C)CC(=O)c2cnc(NCc3ccc(F)cc3)nc2C1"}, {"compound_id": 3206148, "pref_name": "N-[N-[(1,1-DIMETHYLETHOXY)CARBONYL]-L-ALANYL]GLYCINE", "inchikey": "PBGVVLQMNSPMKN-LURJTMIESA-N", "inchi": "InChI=1/C10H18N2O5/c1-6(8(15)11-5-7(13)14)12-9(16)17-10(2,3)4/h6H,5H2,1-4H3,(H,11,15)(H,12,16)(H,13,14)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)NCC(=O)O)C"}, {"compound_id": 3254916, "pref_name": "3,5-DICHLORO-3-PYRIDYLAMINE", "inchikey": "OCWBGKZFOYMCCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4Cl2N2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)", "smiles": "Nc1ncc(Cl)cc1Cl"}, {"compound_id": 3221461, "pref_name": "BENZOIC ACID, 3,4,5-TRIMETHOXY-, METHYL ESTER", "inchikey": "KACHFMOHOPLTNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3", "smiles": "COC(=O)c1cc(OC)c(OC)c(OC)c1"}, {"compound_id": 3227416, "pref_name": "FLUPROQUAZONE", "inchikey": "ZWOUXWWGKJBAHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17FN2O/c1-11(2)21-16-10-12(3)4-9-15(16)17(20-18(21)22)13-5-7-14(19)8-6-13/h4-11H,1-3H3", "smiles": "CC(C)N1C(=O)N=C(c2ccc(F)cc2)c3ccc(C)cc13"}, {"compound_id": 3439870, "pref_name": "3-{5-[4-[4-(2-FLUORO-PHENYL)-PIPERAZIN-1-YL]-6-(QUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "PPSNHQBJGUNBDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H23FN8O4S/c34-23-10-2-3-11-24(23)41-15-17-42(18-16-41)30-36-31(45-26-13-5-8-20-9-6-14-35-27(20)26)38-32(37-30)47-33-40-39-28(46-33)22-19-21-7-1-4-12-25(21)44-29(22)43/h1-14,19H,15-18H2", "smiles": "Fc1ccccc1N2CCN(CC2)c3nc(Oc4cccc5cccnc45)nc(Sc6oc(nn6)C7=Cc8ccccc8OC7=O)n3"}, {"compound_id": 3217967, "pref_name": "TRINITROPHENYLMETHYLNITRAMINE", "inchikey": "AGUIVNYEYSCPNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3", "smiles": "CN(c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3194795, "pref_name": "APRINDINE HYDROCHLORIDE", "inchikey": "KIPFVRHNAAZJOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2.ClH/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22;/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3;1H", "smiles": "Cl.CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1"}, {"compound_id": 3452991, "pref_name": "2-(5-(2-OXO-2H-CHROMEN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-PHENYLACETAMIDE", "inchikey": "FXKWLEDITCXYDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13N3O4S/c23-16(20-13-7-2-1-3-8-13)11-27-19-22-21-17(26-19)14-10-12-6-4-5-9-15(12)25-18(14)24/h1-10H,11H2,(H,20,23)", "smiles": "O=C(CSc1oc(nn1)C2=Cc3ccccc3OC2=O)Nc4ccccc4"}, {"compound_id": 2123605, "pref_name": "DECITABINE", "inchikey": "XAUDJQYHKZQPEU-KVQBGUIXSA-N", "inchi": "InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1", "smiles": "Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1"}, {"compound_id": 3430384, "pref_name": "METHYL HAEMATOMMATE", "inchikey": "PXFMUVDLJWXOQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3", "smiles": "COC(=O)c1c(C)cc(O)c(C=O)c1O"}, {"compound_id": 3218255, "pref_name": "N-METHYL-N-(1-PHENYLPROPAN-2-YL)FORMAMIDE", "inchikey": "GLSMSUZWTDVJMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO/c1-10(12(2)9-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3", "smiles": "CC(CC1=CC=CC=C1)N(C)C=O"}, {"compound_id": 3200899, "pref_name": "A-BUTYLPHENETHYL ACETATE", "inchikey": "VBVKRNQURKLZNX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O2/c1-3-4-10-14(16-12(2)15)11-13-8-6-5-7-9-13/h5-9,14H,3-4,10-11H2,1-2H3", "smiles": "O=C(OC(CC=1C=CC=CC1)CCCC)C"}, {"compound_id": 3221075, "pref_name": "PHENOL, 2-AMINO-4-[(2-HYDROXYETHYL)SULFONYL]-", "inchikey": "SNUWQQFUPOZCIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO4S/c9-7-5-6(1-2-8(7)11)14(12,13)4-3-10/h1-2,5,10-11H,3-4,9H2", "smiles": "Nc1c(O)ccc(c1)S(=O)(=O)CCO"}, {"compound_id": 3435459, "pref_name": "3-CHLORO-N-(4-CHLORO-2-(2-(2-FLUOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)-2,2-DIMETHYLPROPANAMIDE", "inchikey": "SBJRVZXAYKVTKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22Cl2FN3O2/c1-12-8-14(22)9-15(17(12)25-19(28)20(2,3)11-21)18(27)26-24-10-13-6-4-5-7-16(13)23/h4-9,24H,10-11H2,1-3H3,(H,25,28)(H,26,27)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccccc2F)c1NC(=O)C(C)(C)CCl"}, {"compound_id": 3224169, "pref_name": "ETHYL(PHENYL)CARBAMOYL CHLORIDE", "inchikey": "CDGCUPPKLDOYGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO/c1-2-11(9(10)12)8-6-4-3-5-7-8/h3-7H,2H2,1H3", "smiles": "CCN(C(=O)Cl)c1ccccc1"}, {"compound_id": 3251823, "pref_name": "EQUILIN", "inchikey": "WKRLQDKEXYKHJB-HFTRVMKXSA-N", "inchi": "InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1", "smiles": "C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O"}, {"compound_id": 3237910, "pref_name": "1,3-DIISOCYANATOBENZENE", "inchikey": "VGHSXKTVMPXHNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H", "smiles": "O=C=Nc1cc(ccc1)N=C=O"}, {"compound_id": 3222812, "pref_name": "5-[[4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]IMINO]-1-ETHYL-1,2,5,6-TETRAHYDRO-4-METHYL-2,6-DIOXONICOTINONITRILE", "inchikey": "APJGETPRJOQUPF-UHFFFAOYSA-N", "inchi": "InChI=1/C19H22N4O4/c1-3-23-18(26)16(12-20)13(2)17(19(23)27)21-14-4-6-15(7-5-14)22(8-10-24)9-11-25/h4-7,24-25H,3,8-11H2,1-2H3", "smiles": "N#CC=1C(=O)N(C(=O)C(=NC2=CC=C(C=C2)N(CCO)CCO)C1C)CC"}, {"compound_id": 3204144, "pref_name": "ETRIMFOS", "inchikey": "FGIWFCGDPUIBEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3", "smiles": "CCOc1cc(OP(=S)(OC)OC)nc(CC)n1"}, {"compound_id": 3238973, "pref_name": "TRIVINYLBENZENE", "inchikey": "WVAFEFUPWRPQSY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12/c1-4-10-8-7-9-11(5-2)12(10)6-3/h4-9H,1-3H2", "smiles": "C=CC1=CC=CC(C=C)=C1C=C"}, {"compound_id": 3210844, "pref_name": "6-HYDROXY-4-METHYL-2-PYRIDONE", "inchikey": "JJHVYGVVMBYCMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7NO2/c1-4-2-5(8)7-6(9)3-4/h2-3H,1H3,(H2,7,8,9)", "smiles": "O=C1C=C(C=C(O)N1)C"}, {"compound_id": 3449215, "pref_name": "4-ACETOXY-3-METHYL-2-[1(Z)-1-NONENYL]-QUINOLINE", "inchikey": "JYMBDXKPGVARBH-UVTDQMKNSA-N", "inchi": "InChI=1S/C21H27NO2/c1-4-5-6-7-8-9-10-14-19-16(2)21(24-17(3)23)18-13-11-12-15-20(18)22-19/h10-15H,4-9H2,1-3H3/b14-10-", "smiles": "CCCCCCC\\C=C/c1nc2ccccc2c(OC(=O)C)c1C"}, {"compound_id": 3204897, "pref_name": "2-ETHYLIDENE-1,5-DIMETHYL-3,3-DIPHENYLPYRROLIDINE", "inchikey": "AJRJPORIQGYFMT-RMOCHZDMSA-N", "inchi": "InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+", "smiles": "C/C=C/1C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3"}, {"compound_id": 3211117, "pref_name": "P297", "inchikey": "ODYPLCHSCOJEIZ-GMYJMXFCSA-N", "inchi": "InChI=1S/C18H24I3N3O9/c1-6(27)24(2)13-10(20)8(17(32)22-3-4-25)9(19)12(11(13)21)23-18(33)16(31)15(30)14(29)7(28)5-26/h7,14-16,25-26,28-31H,3-5H2,1-2H3,(H,22,32)(H,23,33)/t7-,14-,15+,16+/m1/s1", "smiles": "CN(C(C)=O)c1c(I)c(NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(I)c(C(=O)NCCO)c1I"}, {"compound_id": 3447872, "pref_name": "OBLONGANOSIDE D", "inchikey": "TXWFEKCXGJREKU-FXTZCCGNSA-N", "inchi": "InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3/t20-,23-,24-,25+,26-,27+,28?,29+,30-,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1", "smiles": 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"smiles": "CCC(C)(S)CC"}, {"compound_id": 3444860, "pref_name": "4-(4-(HEXYLOXY)PHENYL)-3-METHYL-4H-1,2,4-TRIAZOLE", "inchikey": "SBYLMILFIOMNQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O/c1-3-4-5-6-11-19-15-9-7-14(8-10-15)18-12-16-17-13(18)2/h7-10,12H,3-6,11H2,1-2H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2C"}, {"compound_id": 3442200, "pref_name": "2-(NITROMETHYLENE)-1-(PYRIDIN-3-YLMETHYL)OCTAHYDRO-1H-CYCLOPENTA[D]PYRIMIDINE", "inchikey": "YMYFFETWWJGKQP-GXDHUFHOSA-N", "inchi": "InChI=1S/C14H18N4O2/c19-18(20)10-14-16-8-12-4-1-5-13(12)17(14)9-11-3-2-6-15-7-11/h2-3,6-7,10,12-13,16H,1,4-5,8-9H2/b14-10+", "smiles": "[O-][N+](=O)\\C=C\\1/NCC2CCCC2N1Cc3cccnc3"}, {"compound_id": 3429219, "pref_name": "4-(1-CHLORO-NAPHTHALEN-2-YLMETHYL)-5-PIPERIDIN-4-YL-ISOXAZOL-3-OL ", "inchikey": "YNUIXEALQDPTQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN2O2/c20-17-14(6-5-12-3-1-2-4-15(12)17)11-16-18(24-22-19(16)23)13-7-9-21-10-8-13/h1-6,13,21H,7-11H2,(H,22,23)", "smiles": "Oc1noc(C2CCNCC2)c1Cc3ccc4ccccc4c3Cl"}, {"compound_id": 3236106, "pref_name": "3-THIAZOLINE, 2,2,4-TRIMETHYL-", "inchikey": "MWCRBRYMIOQZAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NS/c1-5-4-8-6(2,3)7-5/h4H2,1-3H3", "smiles": "CC1=NC(C)(C)SC1"}, {"compound_id": 3204275, "pref_name": "4,4,4-TRIFLUORO-1-PHENYLBUTANE-1,3-DIONE", "inchikey": "VVXLFFIFNVKFBD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "O=C(C=1C=CC=CC1)CC(=O)C(F)(F)F"}, {"compound_id": 3233085, "pref_name": "2,2,6,6-TETRAMETHYL-4-PIPERIDYL METHACRYLATE", "inchikey": "UFLXKQBCEYNCDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23NO2/c1-9(2)11(15)16-10-7-12(3,4)14-13(5,6)8-10/h10,14H,1,7-8H2,2-6H3", "smiles": "CC(=C)C(=O)OC1CC(C)(C)NC(C)(C)C1"}, {"compound_id": 3256646, "pref_name": "1,1-BIS(2-(CARBAMOYLAMINO)ETHYL)-3-OCTADECYLUREA", "inchikey": "VVVFBPLCHYHUKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-25(34)31(21-19-28-23(26)32)22-20-29-24(27)33/h2-22H2,1H3,(H,30,34)(H3,26,28,32)(H3,27,29,33)", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)N(CCNC(=O)N)CCNC(=O)N"}, {"compound_id": 3235872, "pref_name": "TYRPHOSTIN 8", "inchikey": "FNCOVSWSZZVFBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2O/c11-6-9(7-12)5-8-1-3-10(13)4-2-8/h1-5,13H", "smiles": "Oc1ccc(C=C(C#N)C#N)cc1"}, {"compound_id": 3193757, "pref_name": "1-METHYLCYCLOHEXANECARBOXYLIC ACID", "inchikey": "REHQLKUNRPCYEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10)", "smiles": "CC1(CCCCC1)C(O)=O"}, {"compound_id": 3447610, "pref_name": "4-[2-CYCLOHEXYLETHYL]-FURAN-2(5H)-ONE", "inchikey": "PBDSMSIBVKKNJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c13-12-8-11(9-14-12)7-6-10-4-2-1-3-5-10/h8,10H,1-7,9H2", "smiles": "O=C1OCC(=C1)CCC2CCCCC2"}, {"compound_id": 3252252, "pref_name": "1-CYCLOBUTYLETHAN-1-ONE", "inchikey": "JPJOOTWNILDNAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-5(7)6-3-2-4-6/h6H,2-4H2,1H3", "smiles": "CC(=O)C1CCC1"}, {"compound_id": 3458751, "pref_name": "3-METHYL-5-(4-CHLOROPHENYL)-2-(2,5-DIMETHOXYPHENYL)-PYRIMIDO[4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "AJPSTSPWLQBLNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20ClN3O3/c1-15-28-25-23(26(31)30(15)21-14-18(32-2)12-13-22(21)33-3)19-6-4-5-7-20(19)29-24(25)16-8-10-17(27)11-9-16/h4-14H,1-3H3", "smiles": "COc1ccc(OC)c(c1)N2C(=Nc3c(nc4ccccc4c3C2=O)c5ccc(Cl)cc5)C"}, {"compound_id": 3458239, "pref_name": "1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID BIPHENYL-4-YL ESTER", "inchikey": "FQBYEBHBVYIBCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19N3O2/c31-27(32-24-15-13-21(14-16-24)20-8-3-1-4-9-20)25-19-30(23-11-5-2-6-12-23)29-26(25)22-10-7-17-28-18-22/h1-19H", "smiles": "O=C(Oc1ccc(cc1)c2ccccc2)c3cn(nc3c4cccnc4)c5ccccc5"}, {"compound_id": 3454305, "pref_name": "6-[5-(2-METHYLSULFANYL-ETHYL)-2-OXO-IMIDAZOLIDIN-4-YL]-HEXANOIC ACID", "inchikey": 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3238139, "pref_name": "4-(ISOPROPYL)BENZALDEHYDE OXIME", "inchikey": "NVKXBDITZDURNJ-YRNVUSSQSA-N", "inchi": "InChI=1/C10H13NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3-8,12H,1-2H3", "smiles": "ON=CC1=CC=C(C=C1)C(C)C"}, {"compound_id": 3217555, "pref_name": "CYCLOHEXANETHIOL, 1-METHYL-4-(1-METHYLETHENYL)-", "inchikey": "NNHMUEBTWCOFED-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18S/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3/t9-,10-", "smiles": "CC(=C)C1CCC(C)(S)CC1"}, {"compound_id": 3256485, "pref_name": "ETHANOL, 2,2'-[[3-METHYL-4-[(6-NITRO-2-BENZOTHIAZOLYL)AZO]PHENYL]IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "QWTGQMDYCRRUTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O6S/c1-14-12-17(26(8-10-32-15(2)28)9-11-33-16(3)29)4-6-19(14)24-25-22-23-20-7-5-18(27(30)31)13-21(20)34-22/h4-7,12-13H,8-11H2,1-3H3/b25-24+", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]"}, {"compound_id": 3238401, "pref_name": "THIANE", "inchikey": "YPWFISCTZQNZAU-UHFFFAOYSA-N", "inchi": 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"2-METHYL-3-HYDROXYBUTYRIC ACID", "inchikey": "VEXDRERIMPLZLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)", "smiles": "CC(C(C)O)C(=O)O"}, {"compound_id": 3202976, "pref_name": "[1,1'-BIPHENYL]-2,4'-DICARBOXYLIC ACID, 5-METHYL-, DIMETHYL ESTER", "inchikey": "WYSSHTHBSQSSNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O4/c1-11-4-9-14(17(19)21-3)15(10-11)12-5-7-13(8-6-12)16(18)20-2/h4-10H,1-3H3", "smiles": "COC(=O)c1ccc(cc1)c1c(ccc(C)c1)C(=O)OC"}, {"compound_id": 3217822, "pref_name": "N,N'-BIS[BIS[4-(DIMETHYLAMINO)PHENYL]METHYL]UREA", "inchikey": "ONHAAEYDHJUYKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H44N6O/c1-38(2)29-17-9-25(10-18-29)33(26-11-19-30(20-12-26)39(3)4)36-35(42)37-34(27-13-21-31(22-14-27)40(5)6)28-15-23-32(24-16-28)41(7)8/h9-24,33-34H,1-8H3,(H2,36,37,42)", "smiles": "CN(C)c1ccc(cc1)C(NC(=O)NC(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C"}, {"compound_id": 3197700, "pref_name": "DIMETHYL 1-(P-CHLOROPHENYL)-3A,4,4A,6A,7,7A-HEXAHYDRO-4,7-METHANO-1H-[1,2]DIAZETO[3,4-F]BENZOTRIAZOLE-5,6-DICARBOXYLATE", "inchikey": "LBQLWRPHYYZOOI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18ClN5O4/c1-26-16(24)22-14-10-7-11(15(14)23(22)17(25)27-2)13-12(10)19-20-21(13)9-5-3-8(18)4-6-9/h3-6,10-15H,7H2,1-2H3", "smiles": "O=C(OC)N1N(C(=O)OC)C2C1C3CC2C4N(N=NC43)C5=CC=C(Cl)C=C5"}, {"compound_id": 3245982, "pref_name": "AM-2232", "inchikey": "VWVAIBKHFCUSMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2O/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,16H2", "smiles": "C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCC#N"}, {"compound_id": 3262483, "pref_name": "1-(3,4-DIETHOXYPHENYL)-6,7-DIETHOXYISOQUINOLINIUM CHLORIDE", "inchikey": "XLXNBZYNEIRAJA-UHFFFAOYSA-N", "inchi": "InChI=1/C23H27NO4.ClH/c1-5-25-19-10-9-17(14-20(19)26-6-2)23-18-15-22(28-8-4)21(27-7-3)13-16(18)11-12-24-23;/h9-15H,5-8H2,1-4H3;1H", "smiles": "[Cl-].O(C1=CC=C(C=C1OCC)C2=[NH+]C=CC3=CC(OCC)=C(OCC)C=C32)CC"}, {"compound_id": 2128242, "pref_name": "SODIUM SELENITE", "inchikey": "BVTBRVFYZUCAKH-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2", "smiles": "O=[Se]([O-])[O-].[Na+].[Na+]"}, {"compound_id": 3433491, "pref_name": "(E)-ETHYL 2-CYANO-3-((DIBUTOXYPHOSPHORYL)(PHENYL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "JZWDGQJBGHNOGZ-XUTLUUPISA-N", "inchi": "InChI=1S/C22H33N2O5PS/c1-5-8-15-28-30(26,29-16-9-6-2)20(18-13-11-10-12-14-18)24-21(31-4)19(17-23)22(25)27-7-3/h10-14,20,24H,5-9,15-16H2,1-4H3/b21-19+", "smiles": "CCCCOP(=O)(OCCCC)C(N\\C(=C(\\C#N)/C(=O)OCC)\\SC)c1ccccc1"}, {"compound_id": 3221490, "pref_name": "1,4-BIS(2,3-EPOXYPROPOXY)BUT-2-ENE", "inchikey": "BWXBPYQYGSWEDA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h1-2,9-10H,3-8H2", "smiles": "O(CC=CCOCC1OC1)CC2OC2"}, {"compound_id": 3443181, "pref_name": "METHYL 5-(3-(4-(METHOXYCARBONYL)-4-PHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "WJKPARWZIFRSFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H38N4O7/c1-21-26(28(27(22(2)34-21)30(38)42-3)23-11-13-25(14-12-23)36(40)41)29(37)33-17-8-18-35-19-15-32(16-20-35,31(39)43-4)24-9-6-5-7-10-24/h5-7,9-14,28,34H,8,15-20H2,1-4H3,(H,33,37)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(C(=O)OC)c4ccccc4)C"}, {"compound_id": 3225583, "pref_name": "4-HYDROXYBENZYLCYANIDE", "inchikey": "AYKYOOPFBCOXSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2", "smiles": "Oc1ccc(CC#N)cc1"}, {"compound_id": 3212403, "pref_name": "DISULFOTON", "inchikey": "DOFZAZXDOSGAJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3", "smiles": "CCOP(=S)(OCC)SCCSCC"}, {"compound_id": 3216084, "pref_name": "2-ETHYL-4-METHYL-1,3-DIOXOLANE", "inchikey": "CSZCLQLJVFLXLI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-3-6-7-4-5(2)8-6/h5-6H,3-4H2,1-2H3", "smiles": "O1CC(OC1CC)C"}, {"compound_id": 3435258, "pref_name": "(5AS,8AS,9R)-9-(3,4,5-TRIMETHOXY-PHENYL)-5A,6,8A,9-TETRAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOLE-5,8-DIONE 5-OXIME", "inchikey": "ZHYFWOJSSHWJMP-UTXCRQHPSA-N", "inchi": "InChI=1S/C22H21NO8/c1-26-16-4-10(5-17(27-2)21(16)28-3)18-11-6-14-15(31-9-30-14)7-12(11)20(23-25)13-8-29-22(24)19(13)18/h4-7,13,18-19,25H,8-9H2,1-3H3/b23-20-/t13-,18+,19+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)\\C(=N/O)\\c4cc5OCOc5cc24"}, {"compound_id": 3460248, "pref_name": "ETHYL 4-(1-(2,4-DICHLOROBENZYL)-4,5-DIMETHOXY-1H-INDOL-3-YL)-2-HYDROXY-4-OXOBUT-2-ENOATE", "inchikey": "FFHFPAGDZZJPAJ-GRSHGNNSSA-N", "inchi": "InChI=1S/C23H21Cl2NO6/c1-4-32-23(29)19(28)10-18(27)15-12-26(11-13-5-6-14(24)9-16(13)25)17-7-8-20(30-2)22(31-3)21(15)17/h5-10,12,28H,4,11H2,1-3H3/b19-10-", "smiles": "CCOC(=O)\\C(=C\\C(=O)c1cn(Cc2ccc(Cl)cc2Cl)c3ccc(OC)c(OC)c13)\\O"}, {"compound_id": 3449758, "pref_name": "2-(4-(2-CHLOROPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "UEHMBHOIYLPKGE-WOJGMQOQSA-N", "inchi": "InChI=1S/C16H16ClNO3/c1-2-20-18-11-12-19-13-7-9-14(10-8-13)21-16-6-4-3-5-15(16)17/h3-11H,2,12H2,1H3/b18-11+", "smiles": "CCO\\N=C\\COc1ccc(Oc2ccccc2Cl)cc1"}, {"compound_id": 3252955, "pref_name": "2-AMINOETHYL HYDROGEN SULFATE", "inchikey": "WSYUEVRAMDSJKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)", "smiles": "NCCO[S](O)(=O)=O"}, {"compound_id": 2127235, "pref_name": "LOMITAPIDE", "inchikey": "MBBCVAKAJPKAKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)", "smiles": "O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1"}, {"compound_id": 3445513, "pref_name": "N-ACETYL-4-[5-(2,5-DIHYDROXYPHENYL)-3-PHENYLPYRAZOL-1-YL]BENZENESULFONAMIDE", "inchikey": "BIANFRTXZCABQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N3O5S/c1-15(27)25-32(30,31)19-10-7-17(8-11-19)26-22(20-13-18(28)9-12-23(20)29)14-21(24-26)16-5-3-2-4-6-16/h2-14,28-29H,1H3,(H,25,27)", "smiles": "CC(=O)NS(=O)(=O)c1ccc(cc1)n2nc(cc2c3cc(O)ccc3O)c4ccccc4"}, {"compound_id": 3243581, "pref_name": "3,5-HEXADIEN-2-ONE, 3-METHYL-6-PHENYL-", "inchikey": "CGIJXXFGNLODHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O/c1-11(12(2)14)7-6-10-13-8-4-3-5-9-13/h3-10H,1-2H3/b10-6+,11-7+", "smiles": "CC(=O)/C(=C/C=C/c1ccccc1)/C"}, {"compound_id": 3441406, "pref_name": "1,2-DIISOPENTOXYBENZENE", "inchikey": "AEXFRDLVQQVQHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-13(2)9-11-17-15-7-5-6-8-16(15)18-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3", "smiles": "CC(C)CCOc1ccccc1OCCC(C)C"}, {"compound_id": 3451678, "pref_name": "16-[3-{3-(IMIDAZOL-1-YL)PROPOXY}BENZYLIDENE]-5-ANDROSTENE-3BETA,17BETA-DIOL DIACETATE", "inchikey": "XAHYEWZIOJAJCF-YLLJFBNRSA-N", "inchi": "InChI=1S/C36H46N2O5/c1-24(39)42-30-11-13-35(3)28(22-30)9-10-31-32(35)12-14-36(4)33(31)21-27(34(36)43-25(2)40)19-26-7-5-8-29(20-26)41-18-6-16-38-17-15-37-23-38/h5,7-9,15,17,19-20,23,30-34H,6,10-14,16,18,21-22H2,1-4H3/b27-19+/t30-,31+,32-,33-,34-,35-,36-/m0/s1", "smiles": "CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C\\C(=C/c5cccc(OCCCn6ccnc6)c5)\\[C@@H]4OC(=O)C)[C@@H]3CC=C2C1"}, {"compound_id": 3195079, "pref_name": "2-PYRIMIDINAMINE", "inchikey": "LJXQPZWIHJMPQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)", "smiles": "Nc1ncccn1"}, {"compound_id": 3249600, "pref_name": "[1S-(1A,4AA,6A,7A,7AA)]-1-(\u00df-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-METHYLCYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID", "inchikey": "JNNGEAWILNVFFD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)", "smiles": "O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C"}, {"compound_id": 3432426, "pref_name": "7S,8R-SYRINGYLGLYCEROL-8-O-4'-(SYNAPYL ALCOHOL)ETHER ", "inchikey": "KGKBPBGUUPLXPV-KPDZFXRVSA-N", "inchi": "InChI=1S/C22H28O9/c1-27-15-10-14(11-16(28-2)21(15)26)20(25)19(12-24)31-22-17(29-3)8-13(6-5-7-23)9-18(22)30-4/h5-6,8-11,19-20,23-26H,7,12H2,1-4H3/b6-5+/t19-,20+/m1/s1", "smiles": "COc1cc(cc(OC)c1O)[C@H](O)[C@@H](CO)Oc2c(OC)cc(\\C=C\\CO)cc2OC"}, {"compound_id": 3239590, "pref_name": "FLUROCHLORIDONE", "inchikey": "OQZCSNDVOWYALR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2", "smiles": "FC(F)(F)c1cccc(c1)N1CC(CCl)C(Cl)C1=O"}, {"compound_id": 3202089, "pref_name": "HEC-5725-CARBOXYLIC ACID", "inchikey": "DWYSXTSOQQMQQZ-LFVJCYFKSA-N", "inchi": "InChI=1S/C19H13ClFN3O5/c1-27-24-16(19(25)26)11-6-2-4-8-13(11)28-17-15(21)18(23-10-22-17)29-14-9-5-3-7-12(14)20/h2-10H,1H3,(H,25,26)/b24-16+", "smiles": "CON=C(C(O)=O)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F"}, {"compound_id": 3447222, "pref_name": "S-METHYL-N-NITRO-N'-{(TETRAHYDRO-3-FURYL)METHYL}ISOTHIOUREA", "inchikey": "YEIMMWYLPXMTAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N3O3S/c1-14-7(9-10(11)12)8-4-6-2-3-13-5-6/h6H,2-5H2,1H3,(H,8,9)", "smiles": "CS\\C(=N/[N+](=O)[O-])\\NCC1CCOC1"}, {"compound_id": 3248464, "pref_name": "5-HETE", "inchikey": "KGIJOOYOSFUGPC-XTDASVJISA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+", "smiles": "CCCCC/C=CC/C=CC/C=CC=CC(CCCC(=O)O)O"}, {"compound_id": 3212684, "pref_name": "3-HYDROXYMONOETHYL GLYCINEXYLIDIDE", "inchikey": "YITCMQBVWIHTTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O2/c1-4-13-7-11(16)14-12-8(2)5-6-10(15)9(12)3/h5-6,13,15H,4,7H2,1-3H3,(H,14,16)", "smiles": "CCNCC(=Nc1c(C)ccc(c1C)O)O"}, {"compound_id": 3458354, "pref_name": "4-[3-(4-CHLOROPHENYL-4,6-BIS(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "LGOCCYFQOLSGKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11ClF6N4O2S/c21-11-3-1-10(2-4-11)17-16-14(19(22,23)24)9-15(20(25,26)27)29-18(16)31(30-17)12-5-7-13(8-6-12)34(28,32)33/h1-9H,(H2,28,32,33)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccc(Cl)cc3)c4c(cc(nc24)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3228945, "pref_name": "AMMONIUM CARBAMATE", "inchikey": "BVCZEBOGSOYJJT-UHFFFAOYSA-N", "inchi": "InChI=1/CH3NO2.H3N/c2-1(3)4;/h2H2,(H,3,4);1H3", "smiles": "[NH4+].NC(=O)[O-]"}, {"compound_id": 3440581, "pref_name": "5-(5-BROMO-3-METHYL-4-(4-(TRIFLUOROMETHOXY)PHENYL)THIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "BKLZUUGBYCLFCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13BrClF4N3OS/c1-10-15(11-6-8-12(9-7-11)31-21(25,26)27)18(22)32-17(10)20-28-19(29-30(20)2)16-13(23)4-3-5-14(16)24/h3-9H,1-2H3", "smiles": "Cc1c(sc(Br)c1c2ccc(OC(F)(F)F)cc2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3235292, "pref_name": "4-[(4-AMINO-M-TOLYL)BUTYLAMINO]BUTANE-1-SULPHONIC ACID", "inchikey": "QTAOWEXRKVVCES-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26N2O3S/c1-3-4-9-17(10-5-6-11-21(18,19)20)14-7-8-15(16)13(2)12-14/h7-8,12H,3-6,9-11,16H2,1-2H3,(H,18,19,20)", "smiles": "O=S(=O)(O)CCCCN(C1=CC=C(N)C(=C1)C)CCCC"}, {"compound_id": 3460212, "pref_name": "1-CYCLOPROPYL-6-FLUORO-7-(4-IMIDAZOL-1-YLMETHYL-[1,2,3]TRIAZOL-1-YL)-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "RYIHMOXXDTXFLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15FN6O3/c20-15-5-13-16(25(12-1-2-12)9-14(18(13)27)19(28)29)6-17(15)26-8-11(22-23-26)7-24-4-3-21-10-24/h3-6,8-10,12H,1-2,7H2,(H,28,29)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(Cn5ccnc5)nn4"}, {"compound_id": 3230173, "pref_name": "(3\u00df,5\u00df)-3-[(2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL)OXY]-5,14,19-TRIHYDROXYCARD-20(22)-ENOLIDE", "inchikey": "KISYRRMFQYIIFQ-AGAUEGNUSA-N", "inchi": "InChI=1/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(O)C(O)C6)CCC5(CO)C4CCC23C"}, {"compound_id": 3215072, "pref_name": "5-ETHYL-2-METHYLTHIAZOLE", "inchikey": "JIZHATVFRZONHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NS/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3", "smiles": "CCC1=CN=C(S1)C"}, {"compound_id": 3460765, "pref_name": "3-(2-METHOXYPHENYL)-2-(4-PHENYL-2-(PIPERAZIN-1-YL)THIAZOL-5-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "DGANWWGVLTUEMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25N5O2S/c1-35-23-14-8-7-13-22(23)33-26(30-21-12-6-5-11-20(21)27(33)34)25-24(19-9-3-2-4-10-19)31-28(36-25)32-17-15-29-16-18-32/h2-14,29H,15-18H2,1H3", "smiles": "COc1ccccc1N2C(=O)c3ccccc3N=C2c4sc(nc4c5ccccc5)N6CCNCC6"}, {"compound_id": 3216156, "pref_name": "SODIUM 4-[4-[[3-(ANILINOSULPHONYL)-P-TOLYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]-2,5-DICHLOROBENZENESULPHONATE", "inchikey": "HKTOCEMTZDAQKB-UHFFFAOYSA-M", "inchi": "InChI=1/C23H19Cl2N5O6S2.Na/c1-13-8-9-16(10-20(13)37(32,33)29-15-6-4-3-5-7-15)26-27-22-14(2)28-30(23(22)31)19-11-18(25)21(12-17(19)24)38(34,35)36;/h3-12,22,29H,1-2H3,(H,34,35,36);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C(=C2)S(=O)(=O)NC=3C=CC=CC3)C)C4=CC(Cl)=C(C=C4Cl)S(=O)(=O)[O-]"}, {"compound_id": 3224999, "pref_name": "BENZENE, 1,1',1'',1'''-(1,2-ETHENEDIYLIDENE)TETRAKIS-", "inchikey": "JLZUZNKTTIRERF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H", "smiles": "c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3238357, "pref_name": "(1ALPHA,5ALPHA,17BETA)-17-HYDROXY-1-METHYLANDROSTAN-3-ONE 3-(CYCLOPENTYL)PROPIONATE", "inchikey": "FBGHXXFATQRKKD-HHWAAIEOSA-N", "inchi": "InChI=1S/C28H44O3/c1-18-16-21(29)17-20-9-10-22-23-11-12-25(27(23,2)15-14-24(22)28(18,20)3)31-26(30)13-8-19-6-4-5-7-19/h18-20,22-25H,4-17H2,1-3H3/t18-,20-,22-,23-,24-,25-,27-,28-/m0/s1", "smiles": "CC1CC(=O)CC2CCC3C4CCC(OC(=O)CCC5CCCC5)C4(C)CCC3C12C"}, {"compound_id": 3459179, "pref_name": "3-(5-(5-CHLORO-2-HYDROXYBENZOYL)PYRIDIN-2-YL)COUMARIN", "inchikey": "OHXGVCXYQCHDIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12ClNO4/c22-14-6-8-18(24)16(10-14)20(25)13-5-7-17(23-11-13)15-9-12-3-1-2-4-19(12)27-21(15)26/h1-11,24H", "smiles": "Oc1ccc(Cl)cc1C(=O)c2ccc(nc2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3239659, "pref_name": "DIETHYL (IODOMETHYL)PHOSPHONATE", "inchikey": "PNFHTBDRPOJJTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12IO3P/c1-3-8-10(7,5-6)9-4-2/h3-5H2,1-2H3", "smiles": "CCOP(=O)(CI)OCC"}, {"compound_id": 3199193, "pref_name": "2,3,3-TRIMETHYLBUT-1-ENE", "inchikey": "AUYRUAVCWOAHQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14/c1-6(2)7(3,4)5/h1H2,2-5H3", "smiles": "CC(=C)C(C)(C)C"}, {"compound_id": 3222873, "pref_name": "3-PENTANONE, 1-CHLORO-", "inchikey": "APNSUHRNUVUCIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO/c1-2-5(7)3-4-6/h2-4H2,1H3", "smiles": "CCC(=O)CCCl"}, {"compound_id": 3434399, "pref_name": "PSEUROTIN A1", "inchikey": "SLYDIPAXCVVRNY-VLINKQCSSA-N", "inchi": "InChI=1S/C22H25NO8/c1-4-5-11-14(24)15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-9-7-6-8-10-13/h5-11,14-15,19,24-25,28H,4H2,1-3H3,(H,23,29)/b11-5+/t14-,15-,19-,21+,22+/m0/s1", "smiles": "CC\\C=C\\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)[C@H](O)[C@](NC2=O)(OC)C(=O)c3ccccc3"}, {"compound_id": 2324080, "pref_name": "RABEPRAZOLE SODIUM", "inchikey": "KRCQSTCYZUOBHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1", "smiles": "COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[n-]2)c1C.[Na+]"}, {"compound_id": 3438671, "pref_name": "1-(2-AMINO-5-BROMOPHENYL)-4,4,6-TRIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "QTUJUNNCABYTGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16BrN3S/c1-8-7-13(2,3)16-12(18)17(8)11-6-9(14)4-5-10(11)15/h4-7H,15H2,1-3H3,(H,16,18)", "smiles": "CC1=CC(C)(C)NC(=S)N1c2cc(Br)ccc2N"}, {"compound_id": 3249198, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-[ETHYL[(UNDECAFLUOROPENTYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "WGAZHHCZKIWWFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14F11NO4S/c1-4-25(5-6-29-8(26)7(2)3)30(27,28)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h2,4-6H2,1,3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C(=C)C)C"}, {"compound_id": 3441878, "pref_name": "LKLFKKILKVL-NH2", "inchikey": "NLADUGFMICSPKM-TZMVSQBHSA-N", "inchi": "InChI=1S/C68H124N16O11/c1-13-45(12)57(68(95)82-54(38-43(8)9)64(91)78-50(29-19-23-33-71)62(89)83-56(44(10)11)67(94)79-52(58(74)85)36-41(4)5)84-63(90)51(30-20-24-34-72)76-60(87)49(28-18-22-32-70)77-66(93)55(39-46-25-15-14-16-26-46)81-65(92)53(37-42(6)7)80-61(88)48(27-17-21-31-69)75-59(86)47(73)35-40(2)3/h14-16,25-26,40-45,47-57H,13,17-24,27-39,69-73H2,1-12H3,(H2,74,85)(H,75,86)(H,76,87)(H,77,93)(H,78,91)(H,79,94)(H,80,88)(H,81,92)(H,82,95)(H,83,89)(H,84,90)/t45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 3247328, "pref_name": "3,6-DIMETHYL-1,2,4,5-TETRATHIANE", "inchikey": "OLLSVBUNSGNIRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8S4/c1-3-5-7-4(2)8-6-3/h3-4H,1-2H3", "smiles": "CC1SSC(SS1)C"}, {"compound_id": 3236759, "pref_name": "SANGUINARINE", "inchikey": "INVGWHRKADIJHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1", "smiles": "C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6"}, {"compound_id": 3432535, "pref_name": "CHLORFENAPYR", "inchikey": "CWFOCCVIPCEQCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3", "smiles": "CCOCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3221171, "pref_name": "C12 ALCOHOL, 6 EO, 6 PO", "inchikey": "OQGYADOABUUZLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H86O13/c1-8-9-10-11-12-13-14-15-16-17-19-49-31-37(2)51-33-39(4)53-35-41(6)55-36-42(7)54-34-40(5)52-32-38(3)50-30-29-48-28-27-47-26-25-46-24-23-45-22-21-44-20-18-43/h37-43H,8-36H2,1-7H3", "smiles": "CCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3445201, "pref_name": "2-METHOXY-4-METHYLPHENYL 1-(2-(3-BENZOYLPHENYL)PROPANOYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "SIBWBLBVXFIQIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29NO5/c1-19-14-15-25(26(17-19)34-3)35-29(33)24-13-8-16-30(24)28(32)20(2)22-11-7-12-23(18-22)27(31)21-9-5-4-6-10-21/h4-7,9-12,14-15,17-18,20,24H,8,13,16H2,1-3H3", "smiles": "COc1cc(C)ccc1OC(=O)C2CCCN2C(=O)C(C)c3cccc(c3)C(=O)c4ccccc4"}, {"compound_id": 3251937, "pref_name": "2,3-DIBROMOPROPIONYL CHLORIDE", "inchikey": "HWKWYDXHMQQDQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3Br2ClO/c4-1-2(5)3(6)7/h2H,1H2", "smiles": "O=C(Cl)C(Br)CBr"}, {"compound_id": 3221791, "pref_name": "17\u00df-HYDROXYESTR-4-EN-3-ONE 17-ACETATE", "inchikey": "TTWYUPSVWLOIRF-XGXHKTLJSA-N", "inchi": "InChI=1/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C)C"}, {"compound_id": 3426932, "pref_name": "HEXADECANOIC ACID DIETHYLAMIDE", "inchikey": "MEBZVMXZXFKHJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(5-2)6-3/h4-19H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)N(CC)CC"}, {"compound_id": 3228611, "pref_name": "2,3-DICHLOROHEXAFLUOROBUT-2-ENE", "inchikey": "XDIDQEGAKCWQQP-UHFFFAOYSA-N", "inchi": "InChI=1/C4Cl2F6/c5-1(3(7,8)9)2(6)4(10,11)12", "smiles": "FC(F)(F)C(Cl)=C(Cl)C(F)(F)F"}, {"compound_id": 3431740, "pref_name": "4-(NAPHTHALEN-1-YLMETHYL)-5-(PIPERIDIN-4-YL)ISOXAZOL-3-OL", "inchikey": "JWCYJMXDLRCLCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O2/c22-19-17(18(23-21-19)14-8-10-20-11-9-14)12-15-6-3-5-13-4-1-2-7-16(13)15/h1-7,14,20H,8-12H2,(H,21,22)", "smiles": "Oc1noc(C2CCNCC2)c1Cc3cccc4ccccc34"}, {"compound_id": 3208699, "pref_name": "PYRROLIZIDINE", "inchikey": "ADRDEXBBJTUCND-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N/c1-3-7-4-2-6-8(7)5-1/h7H,1-6H2", "smiles": "C1CC2CCCN2C1"}, {"compound_id": 3236607, "pref_name": "4-HYDROXYBUTYL OLEATE", "inchikey": "UKKNMCFZDIOGAW-KTKRTIGZSA-N", "inchi": "InChI=1/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h9-10,23H,2-8,11-21H2,1H3", "smiles": "O=C(OCCCCO)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3228210, "pref_name": "C21-SAS", "inchikey": "AQXMUZIEAPVCJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44O3S/c1-3-5-7-9-11-13-15-17-19-21(25(22,23)24)20-18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H,22,23,24)", "smiles": "O=S(O)(=O)C(CCCCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3433306, "pref_name": "5-AMINO-7-(4-CHLORO-2-FLUOROPHENYL)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "NZJLUMBDOQBFPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl2FN6O2/c21-12-2-3-13(15(23)7-12)17-14(8-24)19(25)28-6-5-27(20(28)18(17)29(30)31)10-11-1-4-16(22)26-9-11/h1-4,7,9,17H,5-6,10,25H2", "smiles": "NC1=C(C#N)C(C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])c4ccc(Cl)cc4F"}, {"compound_id": 3245500, "pref_name": "PHENOL, 2-(1-ETHYLHEXYL)-", "inchikey": "WBQRXJLVMAWCMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-3-5-6-9-12(4-2)13-10-7-8-11-14(13)15/h7-8,10-12,15H,3-6,9H2,1-2H3", "smiles": "CCCCCC(CC)c1ccccc1O"}, {"compound_id": 3215887, "pref_name": "TRANS-3,3,5-TRIMETHYLCYCLOHEXYL ACETATE", "inchikey": "OIVWFAFCHQDCCG-WPRPVWTQSA-N", "inchi": "InChI=1/C11H20O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h8,10H,5-7H2,1-4H3", "smiles": "O=C(OC1CC(C)CC(C)(C)C1)C"}, {"compound_id": 3242231, "pref_name": "CAMPHANE", "inchikey": "BEWYHVAWEKZDPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3", "smiles": "CC12CCC(CC1)C2(C)C"}, {"compound_id": 3259285, "pref_name": "ACETAMIDE, N-[2-(TETRADECYLOXY)PHENYL]-", "inchikey": "KRMVKLLDHVNWEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-25-22-18-15-14-17-21(22)23-20(2)24/h14-15,17-18H,3-13,16,19H2,1-2H3,(H,23,24)", "smiles": "CCCCCCCCCCCCCCOc1ccccc1NC(=O)C"}, {"compound_id": 3454097, "pref_name": "N,N-DIMETHYL-N'-TOSYLBUT-2-ENIMIDAMIDE", "inchikey": "DBEWEVUTWBTDGG-OWSDGVQYSA-N", "inchi": "InChI=1S/C13H18N2O2S/c1-5-6-13(15(3)4)14-18(16,17)12-9-7-11(2)8-10-12/h5-10H,1-4H3/b6-5+,14-13-", "smiles": "C\\C=C\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(C)C"}, {"compound_id": 3430601, "pref_name": "3-PROPOXY-9H-PYRIDO[3,4-B]INDOLE", "inchikey": "LPAODQAWVMEXKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O/c1-2-7-17-14-8-11-10-5-3-4-6-12(10)16-13(11)9-15-14/h3-6,8-9,16H,2,7H2,1H3", "smiles": "CCCOc1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3206560, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 12 EO", "inchikey": "BSCVJSBCDIBAQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H76O14/c1-3-4-5-6-7-8-9-10-11-12-14-41-16-18-43-20-22-45-24-26-47-28-30-49-32-34-51-36-37-52-35-33-50-31-29-48-27-25-46-23-21-44-19-17-42-15-13-38(39)40-2/h3-37H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3230215, "pref_name": "NICOTINE MET 13-337", "inchikey": "ZMNLBNMVWOGLTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN2O6/c1-19(17,7-3-5-10(19)9-4-2-6-18-8-9)15-13(22)11(20)12(21)14(25-15)16(23)24/h2,4,6,8,10-12,14-15,20-21H,3,5,7H2,1H3,(H,23,24)", "smiles": "N1(C3C(C(C(C(O3)C(O)=O)O)O)=O)(C(c2cnccc2)CCC1)(Cl)C"}, {"compound_id": 3248551, "pref_name": "2,4,5,7-TETRAIODOFLUORESCEIN", "inchikey": "LAINPTZBIXYTIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]C(=O)c1ccccc1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c([O-])c(I)cc24)I"}, {"compound_id": 2320646, "pref_name": "METHYLPROMAZINE", "inchikey": "ZZHLYYDVIOPZBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3", "smiles": "CC(CN(C)C)CN1c2ccccc2Sc2ccccc21"}, {"compound_id": 3238606, "pref_name": "N-[7-[[4-(DECYLOXY)PHENYL]AZO]-3,6-BIS[(ETHYLAMINO)SULPHONYL]-8-HYDROXY-1-NAPHTHYL]ACETAMIDE", "inchikey": "NHGVHUVNLBETNN-UHFFFAOYSA-N", "inchi": "InChI=1/C32H45N5O7S2/c1-5-8-9-10-11-12-13-14-19-44-26-17-15-25(16-18-26)36-37-31-29(46(42,43)34-7-3)21-24-20-27(45(40,41)33-6-2)22-28(35-23(4)38)30(24)32(31)39/h15-18,20-22,33-34,39H,5-14,19H2,1-4H3,(H,35,38)", "smiles": "O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C(OCCCCCCCCCC)C=C3)C(O)=C21)S(=O)(=O)NCC)S(=O)(=O)NCC)C"}, {"compound_id": 2322300, "pref_name": "LANDIPIRDINE", "inchikey": "MTTHRRVVGMPYQG-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H19FN2O3S/c19-14-5-2-6-15(10-14)25(23,24)16-7-8-17-12(9-16)3-1-4-13(17)11-21-18(20)22/h2,5-10,13H,1,3-4,11H2,(H3,20,21,22)/t13-/m0/s1", "smiles": "NC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21"}, {"compound_id": 3199565, "pref_name": "DISODIUM 4-HYDROXY-3-PHENYLAZO-5-((P-TOLYL)SULPHONYLAMINO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "MHEPHJHRLWJBBX-UHFFFAOYSA-L", "inchi": "InChI=1/C23H19N3O9S3.2Na/c1-14-7-9-17(10-8-14)36(28,29)26-19-13-18(37(30,31)32)11-15-12-20(38(33,34)35)22(23(27)21(15)19)25-24-16-5-3-2-4-6-16;;/h2-13,26-27H,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3)C(O)=C2C(=C1)NS(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)[O-]"}, {"compound_id": 3456029, "pref_name": "2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N-ETHYL-N-PROPIONYLNICOTINAMIDE", "inchikey": "DAYTVZIAFNXULE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N6O7S/c1-5-14(25)24(6-2)16(26)11-8-7-9-19-15(11)32(28,29)23-18(27)22-17-20-12(30-3)10-13(21-17)31-4/h7-10H,5-6H2,1-4H3,(H2,20,21,22,23,27)", "smiles": "CCN(C(=O)CC)C(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3450247, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-2,3-DIHYDROBENZO[B][1,4]DIOXINE-6-CARBOHYDRAZIDE", "inchikey": "HEBYOVWSLSPIDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-5-15-6-8-16(9-7-15)20(25)23-24(22(2,3)4)21(26)17-10-11-18-19(14-17)28-13-12-27-18/h6-11,14H,5,12-13H2,1-4H3,(H,23,25)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2ccc3OCCOc3c2)C(C)(C)C"}, {"compound_id": 3444875, "pref_name": "3-ISOTHIOCYANATO-9H-PYRIDO[3,4-B]INDOLE", "inchikey": "NEOUOHDNZDRDNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7N3S/c16-7-14-12-5-9-8-3-1-2-4-10(8)15-11(9)6-13-12/h1-6,15H", "smiles": "S=C=Nc1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3198864, "pref_name": "CHOLEST-5-EN-3\u00df-YL HYDROGEN SUCCINATE", "inchikey": "WLNARFZDISHUGS-MIXBDBMTSA-N", "inchi": "InChI=1/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)", "smiles": "O=C(O)CCC(=O)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1"}, {"compound_id": 3256670, "pref_name": "MORPHOLINE, 4-(3-CHLOROPROPYL)-", "inchikey": "PIAZYBLGBSMNLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14ClNO/c8-2-1-3-9-4-6-10-7-5-9/h1-7H2", "smiles": "ClCCCN1CCOCC1"}, {"compound_id": 3437087, "pref_name": "7-CHLORO-4-HEXYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "LKMPOBNCTBENTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClNO2/c1-2-3-4-5-8-16-12-7-6-11(15)9-13(12)18-10-14(16)17/h6-7,9H,2-5,8,10H2,1H3", "smiles": "CCCCCCN1C(=O)COc2cc(Cl)ccc12"}, {"compound_id": 3245546, "pref_name": "2(5H)-FURANONE, 5-HYDROXY-4-METHYL-", "inchikey": "XRNPHZPFAWLRNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,5,7H,1H3", "smiles": "CC1=CC(=O)OC1O"}, {"compound_id": 3449097, "pref_name": "1-(5-CHLORO-6-FLUOROPYRIDIN-3-YLMETHYL)-2-NITROIMINOTHIAZOLIDINE", "inchikey": "VWTSWPKMCBCVPH-UKTHLTGXSA-N", "inchi": "InChI=1S/C9H8ClFN4O2S/c10-7-3-6(4-12-8(7)11)5-14-1-2-18-9(14)13-15(16)17/h3-4H,1-2,5H2/b13-9+", "smiles": "[O-][N+](=O)\\N=C/1\\SCCN1Cc2cnc(F)c(Cl)c2"}, {"compound_id": 3442596, "pref_name": "4-ETHYL-2,5,5-TRIPHENYL-4,5-DIHYDROFURAN-3-CARBONITRILE", "inchikey": "FGKVTDKDLPRCPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21NO/c1-2-23-22(18-26)24(19-12-6-3-7-13-19)27-25(23,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,23H,2H2,1H3", "smiles": "CCC1C(=C(OC1(c2ccccc2)c3ccccc3)c4ccccc4)C#N"}, {"compound_id": 3229152, "pref_name": "AMINES, TALLOW, 5+2 EO (R=CH3)", "inchikey": "XQZWOEDPJDKLND-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33NO7/c1-16(2-6-19-8-4-17)3-7-20-10-12-22-14-15-23-13-11-21-9-5-18/h17-18H,2-15H2,1H3", "smiles": "OCCOCCN(C)CCOCCOCCOCCOCCO"}, {"compound_id": 3207737, "pref_name": "OKADAIC ACID", "inchikey": "QNDVLZJODHBUFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)", "smiles": "CC(CC(O)C1OC2CCC3(CCC(O3)C=CC(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1OC2(CCCCO2)CCC1C"}, {"compound_id": 3250691, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 15 EO", "inchikey": "ULFKWRVSIDGIOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H108O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-58-21-23-60-25-27-62-29-31-64-33-35-66-37-39-68-41-43-70-45-47-72-49-50-73-48-46-71-44-42-69-40-38-67-36-34-65-32-30-63-28-26-61-24-22-59-20-18-54(57)74-52-53(56)51-55/h53,55-56H,2-52H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3439361, "pref_name": "5',7'-DIBROMO-3-CHLORO-1-(4-NITROPHENYL)-4HSPIRO[AZETIDINE-2,-3'-INDOLE]-2',4(1'H)-DIONE", "inchikey": "SYWYAYTUWYVYJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Br2ClN3O4/c17-7-5-10-12(11(18)6-7)20-15(24)16(10)13(19)14(23)21(16)8-1-3-9(4-2-8)22(25)26/h1-6,13H,(H,20,24)", "smiles": "[O-][N+](=O)c1ccc(cc1)N2C(=O)C(Cl)C23C(=O)Nc4c(Br)cc(Br)cc34"}, {"compound_id": 3456741, "pref_name": "1-(3,4-DIHYDRO-2-(1H-IMIDAZOL-1-YL)-3-ISOPROPYLQUINAZOLIN-4-YL)-PROPAN-2-ONE", "inchikey": "RQKHSAKKHGMXJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O/c1-12(2)21-16(10-13(3)22)14-6-4-5-7-15(14)19-17(21)20-9-8-18-11-20/h4-9,11-12,16H,10H2,1-3H3", "smiles": "CC(C)N1C(CC(=O)C)c2ccccc2N=C1n3ccnc3"}, {"compound_id": 3458870, "pref_name": "8-HYDROXY-4,4-TETRAMETHYLENE BENZOPYRANO[4,3-D](1,2,3)SELENADIAZOLE", "inchikey": "FMJYRVOHQAOYFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O2Se/c16-8-3-4-10-9(7-8)11-12(18-15-14-11)13(17-10)5-1-2-6-13/h3-4,7,16H,1-2,5-6H2", "smiles": "Oc1ccc2OC3(CCCC3)C4=C(N=N[Se]4)c2c1"}, {"compound_id": 3218728, "pref_name": "2-BUTOXYETHYL 2-(4-CHLORO-2-METHYLPHENOXY)PROPIONATE", "inchikey": "GWFGUAFFJVHZKY-UHFFFAOYSA-N", "inchi": "InChI=1/C16H23ClO4/c1-4-5-8-19-9-10-20-16(18)13(3)21-15-7-6-14(17)11-12(15)2/h6-7,11,13H,4-5,8-10H2,1-3H3", "smiles": "O=C(OCCOCCCC)C(OC1=CC=C(Cl)C=C1C)C"}, {"compound_id": 3450777, "pref_name": "7-AMINO-2-(4-CHLORO-2-FLUOROPHENYL)-1,2,4-TRIAZOLO[1,5-A]-1,3,5-TRIAZINE", "inchikey": "LNUFRUDTMIAIFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClFN6/c11-5-1-2-6(7(12)3-5)8-16-10-15-4-14-9(13)18(10)17-8/h1-4H,(H2,13,14,15,16,17)", "smiles": "Nc1ncnc2nc(nn12)c3ccc(Cl)cc3F"}, {"compound_id": 3459503, "pref_name": "4-(4-AMINO-6-(4-CARBAMIMIDOYLCYCLOHEXA-1,5-DIENYLAMINO)-1,3,5-TRIAZIN-2-YLAMINO)BENZIMIDAMIDE", "inchikey": "UQRDLODKUGRPSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N10/c18-13(19)9-1-5-11(6-2-9)23-16-25-15(22)26-17(27-16)24-12-7-3-10(4-8-12)14(20)21/h1-3,5-8,10H,4H2,(H3,18,19)(H3,20,21)(H4,22,23,24,25,26,27)", "smiles": "NC(=N)C1CC=C(Nc2nc(N)nc(Nc3ccc(cc3)C(=N)N)n2)C=C1"}, {"compound_id": 3212233, "pref_name": "2-NORBORNANEACETIC ACID", "inchikey": "FYHBMPWRHCWNBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,10,11)", "smiles": "C1CC2CC1CC2CC(=O)O"}, {"compound_id": 3208671, "pref_name": "1H-NAPHTH[2,3-F]ISOINDOLE-1,3,5,10(2H)-TETRONE, 4,11-DIAMINO-", "inchikey": "UOBRDAVIVQKFCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9N3O4/c17-11-7-8(12(18)10-9(11)15(22)19-16(10)23)14(21)6-4-2-1-3-5(6)13(7)20/h1-4H,17-18H2,(H,19,22,23)", "smiles": "Nc1c2c(=O)c3c(cccc3)c(=O)c2c(N)c2c1c(=O)[nH]c2=O"}, {"compound_id": 3234308, "pref_name": "STRONTIUM 4-((4-CHLORO-5-METHYL-2-SULPHONATOPHENYL)AZO)-3-HYDROXY-2-NAPHTHOATE (1:1)", "inchikey": "QFDAANHXBSNVAN-UHFFFAOYSA-L", "inchi": "InChI=1S/C18H13ClN2O6S.Sr/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2", "smiles": "[Sr+2].Cc1cc(N=Nc2c(O)c(cc3ccccc32)C([O-])=O)c(cc1Cl)S([O-])(=O)=O"}, {"compound_id": 3245574, "pref_name": "ACETIC ACID, (ACETYLTHIO)-", "inchikey": "QSBWDKUBOZHGOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O3S/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)", "smiles": "CC(=O)SCC(=O)O"}, {"compound_id": 3445103, "pref_name": "2-(4-BROMOPHENOXY)ETHYL 4-CHLORO-3-NITROBENZOATE", "inchikey": "DDOVMIYLJAOWSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11BrClNO5/c16-11-2-4-12(5-3-11)22-7-8-23-15(19)10-1-6-13(17)14(9-10)18(20)21/h1-6,9H,7-8H2", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)C(=O)OCCOc2ccc(Br)cc2"}, {"compound_id": 3193389, "pref_name": "PHOSMETHYLAN", "inchikey": "MVBGKYGTNGPFHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClNO3PS2/c1-4-7-13(16)15(10-21-19(20,17-2)18-3)12-9-6-5-8-11(12)14/h5-6,8-9H,4,7,10H2,1-3H3", "smiles": "CCCC(=O)N(CS[P](=S)(OC)OC)c1ccccc1Cl"}, {"compound_id": 3248065, "pref_name": "GLYCINE, N,N-DIMETHYL-", "inchikey": "FFDGPVCHZBVARC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)", "smiles": "CN(C)CC(=O)O"}, {"compound_id": 3427824, "pref_name": "N,N'-(9-OXO-9H-FLUORENE-2,7-DIYL)BIS(3-(4-ETHYLPIPERAZIN-1-YL)PROPANAMIDE) ", "inchikey": "SMCQJSDVVTUSBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H42N6O3/c1-3-34-13-17-36(18-14-34)11-9-29(38)32-23-5-7-25-26-8-6-24(22-28(26)31(40)27(25)21-23)33-30(39)10-12-37-19-15-35(4-2)16-20-37/h5-8,21-22H,3-4,9-20H2,1-2H3,(H,32,38)(H,33,39)", "smiles": "CCN1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c4cc(NC(=O)CCN5CCN(CC)CC5)ccc34)CC1"}, {"compound_id": 3195247, "pref_name": "FLUORENE-2-CARBALDEHYDE", "inchikey": "MNQGEQSXFDKAPY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10O/c15-9-10-5-6-14-12(7-10)8-11-3-1-2-4-13(11)14/h1-7,9H,8H2", "smiles": "O=CC1=CC=C2C=3C=CC=CC3CC2=C1"}, {"compound_id": 3457115, "pref_name": "4-BROMO-3-ETHYL-1-METHYL-N-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "VJCJNGYXWGRLBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19BrF3N3O2/c1-3-17-18(22)19(28(2)27-17)20(29)26-12-13-4-8-15(9-5-13)30-16-10-6-14(7-11-16)21(23,24)25/h4-11H,3,12H2,1-2H3,(H,26,29)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(cc3)C(F)(F)F)cc2)c1Br"}, {"compound_id": 3248226, "pref_name": "1,2,4,5-TETRABROMO-3,6-BIS((2,4,6-TRIBROMOPHENOXY)METHYL)BENZENE", "inchikey": "NVJQEKQKJFEBBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H8Br10O2/c21-7-1-11(23)19(12(24)2-7)31-5-9-15(27)17(29)10(18(30)16(9)28)6-32-20-13(25)3-8(22)4-14(20)26/h1-4H,5-6H2", "smiles": "Brc1cc(Br)c(OCc2c(Br)c(Br)c(COc3c(Br)cc(Br)cc3Br)c(Br)c2Br)c(Br)c1"}, {"compound_id": 3432609, "pref_name": "LOGRAN", "inchikey": "XOPFESVZMSQIKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)", "smiles": "COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1"}, {"compound_id": 3205657, "pref_name": "2-AMINOETHYL (R)-1,4-DIOXACYCLOICOS-2-YLMETHYL HYDROGEN PHOSPHATE", "inchikey": "YZCUNXFZNBIBIK-OAQYLSRUSA-N", "inchi": "InChI=1S/C21H44NO6P/c22-15-18-27-29(23,24)28-20-21-19-25-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-26-21/h21H,1-20,22H2,(H,23,24)/t21-/m1/s1", "smiles": "NCCOP(=O)(O)OCC1COCCCCCCCCCCCCCCCCO1"}, {"compound_id": 3211993, "pref_name": "JWH-116", "inchikey": "AQHPTHKEKSWGPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27NO/c1-3-5-10-18-27-23(4-2)25(22-15-8-9-17-24(22)27)26(28)21-16-11-13-19-12-6-7-14-20(19)21/h6-9,11-17H,3-5,10,18H2,1-2H3", "smiles": "CCCCCN1C2=CC=CC=C2C(=C1CC)C(=O)C3=CC=CC4=CC=CC=C43"}, {"compound_id": 3241077, "pref_name": "GLANDICOLINE B", "inchikey": "YEVSOYBNHBOQJZ-GCTRCSCRSA-N", "inchi": "InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m1/s1", "smiles": "CC(C)(C=C)[C@]12C=C(C(=O)N3[C@@]1(NC(=O)/C3=CC4=CN=CN4)N(C5=CC=CC=C25)O)O"}, {"compound_id": 3254075, "pref_name": "ERYTHRALINE", "inchikey": "TVOFUERNMZTYRM-KSSFIOAISA-N", "smiles": "CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC5=C(C=C34)OCO5)C=C1"}, {"compound_id": 3430274, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-(3,5-DIFLUOROPHENYL)UREA", "inchikey": "MTKFUVIQMSFJNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F2N6O/c20-11-7-12(21)9-14(8-11)25-19(28)24-13-3-1-10(2-4-13)15-5-6-23-18-16(15)17(22)26-27-18/h1-9H,(H2,24,25,28)(H3,22,23,26,27)", "smiles": "Nc1n[nH]c2nccc(c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c12"}, {"compound_id": 3246241, "pref_name": "DIHYDROCORONENE", "inchikey": "QTOFPEIEEXFFFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-9,11H,10,12H2", "smiles": "C1Cc2c3c4c1ccc1c4c4c(cc1)ccc1c4c3c(cc2)cc1"}, {"compound_id": 3255751, "pref_name": "DICOLIN", "inchikey": "YMGPQLQONLLWJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34N2O2/c1-7-18(6,8-2)12-13-20-16(19)15-11-9-10-14(3)17(15,4)5/h14-15H,7-13H2,1-6H3/q+2", "smiles": "[I-].[I-].CC[N+](C)(CC)CCOC(=O)C1CCCC(C)[N+]1(C)C"}, {"compound_id": 3209857, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONO(2-METHYLPROPYL) ESTER", "inchikey": "UKXDHEBARGMWMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O4/c1-6(2)5-12-8(11)4-3-7(9)10/h3-4,6H,5H2,1-2H3,(H,9,10)/b4-3-", "smiles": "CC(C)COC(=O)/C=CC(=O)O"}, {"compound_id": 3217105, "pref_name": "2-(ETHYLAMINO)-N,N-DIMETHYLBUTYRAMIDE", "inchikey": "WDMZZHGFIDHAFR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18N2O/c1-5-7(9-6-2)8(11)10(3)4/h7,9H,5-6H2,1-4H3", "smiles": "O=C(N(C)C)C(NCC)CC"}, {"compound_id": 3431290, "pref_name": "2-(4-HYDROXYBENZYLIDENE)-N-(4-HYDROXYPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "TWGATKPMURQEMG-OQLLNIDSSA-N", "inchi": "InChI=1S/C14H13N3O2S/c18-12-5-1-10(2-6-12)9-15-17-14(20)16-11-3-7-13(19)8-4-11/h1-9,18-19H,(H2,16,17,20)/b15-9+", "smiles": "Oc1ccc(NC(=S)N\\N=C\\c2ccc(O)cc2)cc1"}, {"compound_id": 3252707, "pref_name": "IZONSTERIDE", "inchikey": "VMGWGDPZHXPFTC-HYBUGGRVSA-N", "inchi": "InChI=1S/C24H26N2OS2/c1-4-15-6-5-7-19-22(15)25-23(29-19)28-17-9-10-18-16(14-17)8-11-20-24(18,2)13-12-21(27)26(20)3/h5-7,9-10,14,20H,4,8,11-13H2,1-3H3/t20-,24-/m1/s1", "smiles": "CCc1cccc2sc(Sc3ccc4c(CC[C@H]5N(C)C(=O)CC[C@]45C)c3)nc12"}, {"compound_id": 3201237, "pref_name": "LEAD ARSENITE", "inchikey": "JFOKPVUWYKONLQ-UHFFFAOYSA-L", "inchi": "InChI=1S/2AsHO2.Pb/c2*2-1-3;/h2*(H,2,3);/q;;+2/p-2", "smiles": "[Pb++].[O-][As]=O.[O-][As]=O"}, {"compound_id": 3447301, "pref_name": "1-METHYL-3-(3',4'-DIHYDROXYPHENYL)-PROPYL CAFFEATE", "inchikey": "JUZFAKSVZZEOIL-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H20O6/c1-12(2-3-13-4-7-15(20)17(22)10-13)25-19(24)9-6-14-5-8-16(21)18(23)11-14/h4-12,20-23H,2-3H2,1H3/b9-6+", "smiles": "CC(CCc1ccc(O)c(O)c1)OC(=O)\\C=C\\c2ccc(O)c(O)c2"}, {"compound_id": 3222514, "pref_name": "7-METHOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-2-ONE", "inchikey": "XEAPZXNZOJGVCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7H,2,4,6H2,1H3", "smiles": "COc1cc2c(CCC(=O)C2)cc1"}, {"compound_id": 3215385, "pref_name": "4-[[2,5-DICHLORO-4-[(DIMETHYLAMINO)SULPHONYL]PHENYL]AZO]-3-HYDROXY-N-(2-METHOXYPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "DKCXZVSRPSMJSN-UHFFFAOYSA-N", "inchi": "InChI=1/C26H22Cl2N4O5S/c1-32(2)38(35,36)23-14-18(27)21(13-19(23)28)30-31-24-16-9-5-4-8-15(16)12-17(25(24)33)26(34)29-20-10-6-7-11-22(20)37-3/h4-14,33H,1-3H3,(H,29,34)", "smiles": "O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=C(C=C4Cl)S(=O)(=O)N(C)C)=C2O"}, {"compound_id": 3459720, "pref_name": "6-AMINO-1-(3-CHLOROPHENYL)-4-(FURAN-2-YL)-3-(TRIFLUOROMETHYL)-1,4-DIHYDROPYRANO[2,3-C]PYRAZOLE-5-CAROBONITRILE", "inchikey": "QNYDRAOQPFVCNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10ClF3N4O2/c19-9-3-1-4-10(7-9)26-17-14(15(25-26)18(20,21)22)13(12-5-2-6-27-12)11(8-23)16(24)28-17/h1-7,13H,24H2", "smiles": "NC1=C(C#N)C(c2occc2)c3c(O1)n(nc3C(F)(F)F)c4cccc(Cl)c4"}, {"compound_id": 3433097, "pref_name": "3-(3,4-DICHLOROPHENYL)-1-(3,4-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "KAROQBDWJPUYLH-QPJJXVBHSA-N", "inchi": "InChI=1S/C17H14Cl2O3/c1-21-16-8-5-12(10-17(16)22-2)15(20)7-4-11-3-6-13(18)14(19)9-11/h3-10H,1-2H3/b7-4+", "smiles": "COc1ccc(cc1OC)C(=O)\\C=C\\c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3435090, "pref_name": "1-METHOXYISOBRASSININ", "inchikey": "NNEJHKNYIVHPTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2OS2/c1-15-14-10(8-13-12(16)17-2)7-9-5-3-4-6-11(9)14/h3-7H,8H2,1-2H3,(H,13,16)", "smiles": "COn1c(CNC(=S)SC)cc2ccccc12"}, {"compound_id": 3456627, "pref_name": "1-(2-(BENZO[D]OXAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "DHSZHCIIKKMGFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O2/c1-14-13-23(19(24)18(14)15-9-5-4-6-10-15)21(2,3)20-22-16-11-7-8-12-17(16)25-20/h4-12H,13H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2oc3ccccc3n2)c4ccccc4"}, {"compound_id": 3430084, "pref_name": "2-(6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-YL)ETHYL PROPIONATE", "inchikey": "UHQXDKLOMGZPJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-4-13(15)16-8-7-10-5-6-11-9-12(10)14(11,2)3/h5,11-12H,4,6-9H2,1-3H3", "smiles": "CCC(=O)OCCC1=CCC2CC1C2(C)C"}, {"compound_id": 3455133, "pref_name": "N-(4-(2-CHLORO-1,1,2-TRIFLUOROETHYLSULFONYL)-2-FLUOROPHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "WVORQHAOGHAORO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClF6N2O4S/c17-14(21)16(22,23)30(28,29)7-4-5-11(10(20)6-7)24-15(27)25-13(26)12-8(18)2-1-3-9(12)19/h1-6,14H,(H2,24,25,26,27)", "smiles": "FC(Cl)C(F)(F)S(=O)(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1"}, {"compound_id": 3446109, "pref_name": "4-BENZOYL-1-(4-BUTOXYCARBONYL-PHENYL)-5-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACIDBUTYL ESTER", "inchikey": "ZOMSCWAMWSAQMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H32N2O3/c1-3-5-17-27(35)23-19-21-26(22-20-23)34-31(24-13-9-7-10-14-24)29(30(33-34)28(36)18-6-4-2)32(37)25-15-11-8-12-16-25/h7-16,19-22H,3-6,17-18H2,1-2H3", "smiles": "CCCCC(=O)c1ccc(cc1)n2nc(C(=O)CCCC)c(C(=O)c3ccccc3)c2c4ccccc4"}, {"compound_id": 3256194, "pref_name": "DIHEXADECYL 3,3'-THIOBISPROPIONATE", "inchikey": "IXDBUVCZCLQKJF-UHFFFAOYSA-N", "inchi": "InChI=1/C38H74O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-37(39)31-35-43-36-32-38(40)42-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCCCC)CCSCCC(=O)OCCCCCCCCCCCCCCCC"}, {"compound_id": 3248118, "pref_name": "1H-INDOLE, 1-HYDROXY-2-PHENYL-", "inchikey": "GSCZNYAHWDLULJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO/c16-15-13-9-5-4-8-12(13)10-14(15)11-6-2-1-3-7-11/h1-10,16H", "smiles": "On1c(cc2c1cccc2)c1ccccc1"}, {"compound_id": 3193807, "pref_name": "3,3'-DIMETHOXY-1,1'-BIPHENYL", "inchikey": "UCHNVSDXSPIKRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2/c1-15-13-7-3-5-11(9-13)12-6-4-8-14(10-12)16-2/h3-10H,1-2H3", "smiles": "COc1cc(ccc1)c1cc(OC)ccc1"}, {"compound_id": 3205280, "pref_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-HEPTADECAFLUOROTRIACONTANE", "inchikey": "HUBKJPDTNKYKGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H45F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)47/h2-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3207983, "pref_name": "TRIFLOXYSTROBIN", "inchikey": "NCZDRURRATYFI-GOKCYMHRSA-N", "inchi": "InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13?,25-18+", "smiles": "CON=C(C(=O)OC)C1=CC=CC=C1CON=C(/C)C1=CC(=CC=C1)C(F)(F)F"}, {"compound_id": 3450170, "pref_name": "2BETA,3BETA,4BETA-TRIHYDROXYCELAPANOL", "inchikey": "NDGYPTLRFYJRBP-SJXUQEJZSA-N", "inchi": "InChI=1S/C35H40O12/c1-19(36)42-25-24-18-35(47-32(24,4)5)33(6,27(25)45-30(39)22-14-10-8-11-15-22)28(46-31(40)23-16-12-9-13-17-23)26(43-20(2)37)29(34(35,7)41)44-21(3)38/h8-17,24-29,41H,18H2,1-7H3/t24-,25-,26-,27-,28-,29-,33+,34-,35+/m0/s1", "smiles": "CC(=O)O[C@H]1[C@@H]2C[C@]3(OC2(C)C)[C@@](C)(O)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)c4ccccc4)[C@@]3(C)[C@H]1OC(=O)c5ccccc5"}, {"compound_id": 3456485, "pref_name": "(3AR,4S,9R,9AR)-6,7-BIS(BENZYLOXY)-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 2-PHENYLACETATE", "inchikey": "GOSITYZRULMUHJ-UWHWWSQDSA-N", "inchi": "InChI=1S/C43H40O9/c1-46-36-20-30(21-37(47-2)42(36)48-3)39-31-22-34(49-24-28-15-9-5-10-16-28)35(50-25-29-17-11-6-12-18-29)23-32(31)41(33-26-51-43(45)40(33)39)52-38(44)19-27-13-7-4-8-14-27/h4-18,20-23,33,39-41H,19,24-26H2,1-3H3/t33-,39+,40-,41+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)Cc4ccccc4)c5cc(OCc6ccccc6)c(OCc7ccccc7)cc25"}, {"compound_id": 3229843, "pref_name": "5,7,7-TRIMETHYLOCT-2-ENOIC ACID", "inchikey": "PUKIIUAGWAFYPN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-9(8-11(2,3)4)6-5-7-10(12)13/h5,7,9H,6,8H2,1-4H3,(H,12,13)", "smiles": "O=C(O)C=CCC(C)CC(C)(C)C"}, {"compound_id": 3255730, "pref_name": "BIS(3,5-DIMETHYL-4-HYDROXYPHENYL)METHANE", "inchikey": "AZZWZMUXHALBCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O2/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h5-8,18-19H,9H2,1-4H3", "smiles": "Cc1cc(Cc2cc(C)c(O)c(C)c2)cc(C)c1O"}, {"compound_id": 3243543, "pref_name": "S-OLEOYLCOENZYME A", "inchikey": "LAHXBQSAQOVDCF-UHFFFAOYSA-N", "inchi": "InChI=1/C33H56N6O12P2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(41)54-21-19-35-26(40)18-20-48-53(46,47)49-22-25-30(51-52(43,44)45)29(42)33(50-25)39-24-38-28-31(34)36-23-37-32(28)39/h9-10,23-25,29-30,33,42H,2-8,11-22H2,1H3,(H,35,40)(H,46,47)(H2,34,36,37)(H2,43,44,45)", "smiles": "O=C(SCCNC(=O)CCOP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3252319, "pref_name": "4-BENZOYL-BENZO ACID METHYL ESTER", "inchikey": "UPXFXAMIFNGJLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c1-18-15(17)13-9-7-12(8-10-13)14(16)11-5-3-2-4-6-11/h2-10H,1H3", "smiles": "COC(=O)c1ccc(cc1)C(=O)c2ccccc2"}, {"compound_id": 3211104, "pref_name": "ETHYL 3-CHLORO-3-OXOPROPIONATE", "inchikey": "KWFADUNOPOSMIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3", "smiles": "CCOC(=O)CC(=O)Cl"}, {"compound_id": 3454760, "pref_name": "(E)-METHYL 2-(2-((2-(2,4-DICHLORO-3-METHYLPHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "YXUHFUPYWCEWNM-FOWTUZBSSA-N", "inchi": "InChI=1S/C24H20Cl2F3N3O4/c1-13-17(25)8-9-18(21(13)26)30-23-31-19(24(27,28)29)10-20(32-23)36-11-14-6-4-5-7-15(14)16(12-34-2)22(33)35-3/h4-10,12H,11H2,1-3H3,(H,30,31,32)/b16-12+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3ccc(Cl)c(C)c3Cl)n2)C(F)(F)F"}, {"compound_id": 3195066, "pref_name": "DIBENZO[A,H]PYRENE", "inchikey": "RXUSYFJGDZFVND-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-12-22-20-8-4-2-6-16(20)14-18-10-11-21(19)23(17)24(18)22/h1-14H", "smiles": "c1cc2cc3ccc4c5c(cccc5)cc5ccc(c2cc1)c3c45"}, {"compound_id": 3222784, "pref_name": "TERT-BUTYL {2-[2-AMINO-4-(TRIFLUOROMETHYL)ANILINO]ETHYL}CARBAMATE", "inchikey": "LBPALYCQELHDIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)20-7-6-19-11-5-4-9(8-10(11)18)14(15,16)17/h4-5,8,19H,6-7,18H2,1-3H3,(H,20,21)", "smiles": "CC(C)(C)OC(=O)NCCNC1=C(C=C(C=C1)C(F)(F)F)N"}, {"compound_id": 3217506, "pref_name": "SODIUM M-[[4-[(4-HYDROXY-M-TOLYL)AZO]-3-METHOXYPHENYL]AZO]BENZENESULPHONATE", "inchikey": "QCSGCRNTKFFEPD-UHFFFAOYSA-M", "inchi": "InChI=1/C20H18N4O5S.Na/c1-13-10-15(7-9-19(13)25)23-24-18-8-6-16(12-20(18)29-2)22-21-14-4-3-5-17(11-14)30(26,27)28;/h3-12,25H,1-2H3,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC3=CC=C(O)C(=C3)C)C(OC)=C2)C1"}, {"compound_id": 3443463, "pref_name": "(2-AMINO-6-BENZYL-4,5,6,7-TETRAHYDROBENZO[B]THIOPHEN-3-YL)(4-CHLOROPHENYL)METHANONE", "inchikey": "FQWMEYCHYITTRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClNOS/c23-17-9-7-16(8-10-17)21(25)20-18-11-6-15(13-19(18)26-22(20)24)12-14-4-2-1-3-5-14/h1-5,7-10,15H,6,11-13,24H2", "smiles": "Nc1sc2CC(Cc3ccccc3)CCc2c1C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3236855, "pref_name": "9\u00df,11\u00df-EPOXY-6A-FLUORO-17,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-PIVALATE", "inchikey": "CPGKQIUXETTXGT-AGQVYWRLSA-N", "inchi": "InChI=1/C27H35FO6/c1-14-9-16-17-11-19(28)18-10-15(29)7-8-24(18,5)27(17)21(34-27)12-25(16,6)26(14,32)20(30)13-33-22(31)23(2,3)4/h7-8,10,14,16-17,19,21,32H,9,11-13H2,1-6H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)COC(=O)C(C)(C)C)C4(C)CC5OC532)C"}, {"compound_id": 3219456, "pref_name": "DI-TERT-BUTYL 2,4,4-TRIMETHYLDIPEROXYADIPATE", "inchikey": "BXBGCAYZSCEGBY-UHFFFAOYSA-N", "inchi": "InChI=1/C17H32O6/c1-12(14(19)21-23-16(5,6)7)10-17(8,9)11-13(18)20-22-15(2,3)4/h12H,10-11H2,1-9H3", "smiles": "O=C(OOC(C)(C)C)CC(C)(C)CC(C(=O)OOC(C)(C)C)C"}, {"compound_id": 3256395, "pref_name": "1-[(2-AMINOETHYL)AMINO]PROPAN-2-OL", "inchikey": "CWKVFRNCODQPDB-UHFFFAOYSA-N", "inchi": "InChI=1/C5H14N2O/c1-5(8)4-7-3-2-6/h5,7-8H,2-4,6H2,1H3", "smiles": "OC(C)CNCCN"}, {"compound_id": 3241861, "pref_name": "4H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 4-OXO-, ETHYL ESTER", "inchikey": "CJVFJZNWXDFXHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O4/c1-2-15-12(14)11-7-9(13)8-5-3-4-6-10(8)16-11/h3-7H,2H2,1H3", "smiles": "CCOC(=O)c1cc(=O)c2c(o1)cccc2"}, {"compound_id": 3251453, "pref_name": "1,1-CYCLOHEXANEDIACETIC ACID MONOAMIDE", "inchikey": "QJGSJXLCJRXTRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO3/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H2,11,12)(H,13,14)", "smiles": "NC(=O)CC1(CC(O)=O)CCCCC1"}, {"compound_id": 3202657, "pref_name": "3-ETHYL-O-CRESOL", "inchikey": "IVFJPARIJHUGPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-3-8-5-4-6-9(10)7(8)2/h4-6,10H,3H2,1-2H3", "smiles": "CCc1c(C)c(O)ccc1"}, {"compound_id": 3221836, "pref_name": "N-METHYL-3-(2-PYRIDYL)PIPERIDINE", "inchikey": "QSRDMJLZGFNRPM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16N2/c1-13-8-4-5-10(9-13)11-6-2-3-7-12-11/h2-3,6-7,10H,4-5,8-9H2,1H3", "smiles": "N=1C=CC=CC1C2CN(C)CCC2"}, {"compound_id": 3443350, "pref_name": "1-[6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(3-CHLOROPHENYL)THIOUREA", "inchikey": "APXOZEQVCMXMBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16Cl2N4O3S/c23-12-3-1-4-13(9-12)26-22(32)27-21(31)16-11-28(7-8-29)19-14-5-2-6-25-18(14)17(24)10-15(19)20(16)30/h1-6,9-11,29H,7-8H2,(H2,26,27,31,32)", "smiles": "OCCN1C=C(C(=O)NC(=S)Nc2cccc(Cl)c2)C(=O)c3cc(Cl)c4ncccc4c13"}, {"compound_id": 3427853, "pref_name": "2-((1R,2R)-2-PHENYL-CYCLOPROPYL)-4,5-DIHYDRO-1H-IMIDAZOLE ", "inchikey": "FVWFMHXOBWAETG-WDEREUQCSA-N", "inchi": "InChI=1S/C12H14N2/c1-2-4-9(5-3-1)10-8-11(10)12-13-6-7-14-12/h1-5,10-11H,6-8H2,(H,13,14)/t10-,11+/m0/s1", "smiles": "C1CN=C(N1)[C@@H]2C[C@H]2c3ccccc3"}, {"compound_id": 3256713, "pref_name": "(S)-PYRROLIDINE-1-CARBOTHIOIC ACID", "inchikey": "URXNOJQCVQXMCT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9NOS/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)", "smiles": "O=C(S)N1CCCC1"}, {"compound_id": 3219209, "pref_name": "TRIISODECYL BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "FJFYFBRNDHRTHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H66O6/c1-31(2)22-16-10-7-13-19-27-43-37(40)34-25-26-35(38(41)44-28-20-14-8-11-17-23-32(3)4)36(30-34)39(42)45-29-21-15-9-12-18-24-33(5)6/h25-26,30-33H,7-24,27-29H2,1-6H3", "smiles": "CC(C)CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC(C)C)c(c1)C(=O)OCCCCCCCC(C)C"}, {"compound_id": 3224242, "pref_name": "CEFCANEL DALOXATE", "inchikey": "AMMYEZPDRKXESR-UDUVRODXSA-N", "inchi": "InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)/t12?,18-,20?,23?/m1/s1", "smiles": "Cc1c(oc(=O)o1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)[C@@H](c4ccccc4)OC(=O)[C@H](C)N)CSc5nnc(s5)C"}, {"compound_id": 3429975, "pref_name": "ETHYL 5-AMINO-2-METHYL-4-(PYRIDIN-4-YL)-7,8,9,10-TETRAHYDRO-6H-CYCLOHEPTA[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "UMCMDCALLROMIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N4O2/c1-3-28-22(27)17-13(2)25-21-19(18(17)14-9-11-24-12-10-14)20(23)15-7-5-4-6-8-16(15)26-21/h9-12H,3-8H2,1-2H3,(H2,23,25,26)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCCc3c(N)c2c1c4ccncc4"}, {"compound_id": 3203357, "pref_name": "1-(4-CHLOROPHENYL)-3,3-BIS(METHYLSULFANYL)PROP-2-EN-1-ONE", "inchikey": "GPYHXBMRTUGLQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClOS2/c1-14-11(15-2)7-10(13)8-3-5-9(12)6-4-8/h3-7H,1-2H3", "smiles": "CSC(=CC(=O)C1=CC=C(C=C1)Cl)SC"}, {"compound_id": 3203764, "pref_name": "2-(2-(2-THIENYL)ETHYL)BENZOIC ACID", "inchikey": "BYSDXOIAAYZTBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2S/c14-13(15)12-6-2-1-4-10(12)7-8-11-5-3-9-16-11/h1-6,9H,7-8H2,(H,14,15)", "smiles": "OC(=O)c1ccccc1CCc1cccs1"}, {"compound_id": 3434692, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-(QUINOLIN-3-YLMETHYLAMINO)ACRYLATE", "inchikey": "ZQSBZWNSDCXZJI-FBMGVBCBSA-N", "inchi": "InChI=1S/C19H21N3O3S/c1-3-24-8-9-25-19(23)16(11-20)18(26-2)22-13-14-10-15-6-4-5-7-17(15)21-12-14/h4-7,10,12,22H,3,8-9,13H2,1-2H3/b18-16+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cnc2ccccc2c1)\\SC)\\C#N"}, {"compound_id": 3451069, "pref_name": "HEPTYLHYDROXYQUINOLINE N-OXIDE", "inchikey": "OVDWDMDQISRXPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO2/c1-2-3-4-5-6-10-14-12-13-9-7-8-11-15(13)17(19)16(14)18/h7-9,11-12,18H,2-6,10H2,1H3", "smiles": "CCCCCCCc1cc2ccccc2[n+]([O-])c1O"}, {"compound_id": 3458917, "pref_name": "2-AMINO-6-((4'''-CHLOROPHENYLTHIO)-(2'-(4''-CHLOROPHENYL)THIO)-6'-METHYLQUINOLIN-3'-YL)-PYRIDINE-3,5-DICARBONITRILE", "inchikey": "LRGAGMYFYANVCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H17Cl2N5S2/c1-16-2-11-25-17(12-16)13-22(28(35-25)37-20-7-3-18(30)4-8-20)26-23(14-32)27(34)36-29(24(26)15-33)38-21-9-5-19(31)6-10-21/h2-13H,1H3,(H2,34,36)", "smiles": "Cc1ccc2nc(Sc3ccc(Cl)cc3)c(cc2c1)c4c(C#N)c(N)nc(Sc5ccc(Cl)cc5)c4C#N"}, {"compound_id": 3451846, "pref_name": "2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)-N-(3-METHOXYBENZYL)ACETAMIDE", "inchikey": "WNGHFRHCKUWYLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O4S/c1-14-21-20(17-9-4-5-10-18(17)30(27,28)24(21)2)23-25(14)13-19(26)22-12-15-7-6-8-16(11-15)29-3/h4-11H,12-13H2,1-3H3,(H,22,26)", "smiles": "COc1cccc(CNC(=O)Cn2nc3c4ccccc4S(=O)(=O)N(C)c3c2C)c1"}, {"compound_id": 3236120, "pref_name": "L-PROLINE, 1-(1-OXOHEXADECYL)-4-[(1-OXOHEXADECYL)OXY]-, (4R)-", "inchikey": "QZLXCFQVOCEKSX-NOCHOARKSA-N", "inchi": "InChI=1S/C37H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)38-32-33(31-34(38)37(41)42)43-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)/t33-,34+/m1/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](N(C1)C(=O)CCCCCCCCCCCCCCC)C(O)=O"}, {"compound_id": 3229338, "pref_name": "PROPANOIC ACID, 2-(4-ACETYLPHENOXY)-2-METHYL-", "inchikey": "CDUYSGJRDZEJPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-8(13)9-4-6-10(7-5-9)16-12(2,3)11(14)15/h4-7H,1-3H3,(H,14,15)", "smiles": "CC(=O)c1ccc(OC(C)(C)C(=O)O)cc1"}, {"compound_id": 2323979, "pref_name": "ORNITHINE PHENYLACETATE", "inchikey": "LRSYFEZBIMVWRY-VWMHFEHESA-N", "inchi": "InChI=1S/C8H8O2.C5H12N2O2/c9-8(10)6-7-4-2-1-3-5-7;6-3-1-2-4(7)5(8)9/h1-5H,6H2,(H,9,10);4H,1-3,6-7H2,(H,8,9)/t;4-/m.0/s1", "smiles": "NCCC[C@H](N)C(=O)O.O=C(O)Cc1ccccc1"}, {"compound_id": 3241728, "pref_name": "7H-DIBENZO[C,G]CARBAZOLE", "inchikey": "STJXCDGCXVZHDU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H13N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12,21H", "smiles": "C=1C=CC=2C(C1)=CC=C3NC=4C=CC=5C=CC=CC5C4C32"}, {"compound_id": 3230465, "pref_name": "P-(DIMETHOXYMETHYL)ANISOLE", "inchikey": "NNHYAHOTXLASEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-11-9-6-4-8(5-7-9)10(12-2)13-3/h4-7,10H,1-3H3", "smiles": "COC(OC)c1ccc(OC)cc1"}, {"compound_id": 3429584, "pref_name": "(E)-3-(4-(DIMETHYLAMINO)PHENYL)-1-PHENYLPROP-2-EN-1-ONE ", "inchikey": "PDKPRWFMRVBCOB-JLHYYAGUSA-N", "inchi": "InChI=1S/C17H17NO/c1-18(2)16-11-8-14(9-12-16)10-13-17(19)15-6-4-3-5-7-15/h3-13H,1-2H3/b13-10+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2ccccc2)cc1"}, {"compound_id": 3232572, "pref_name": "3-(1H-BENZIMIDAZOL-2-YL)BENZOIC ACID", "inchikey": "BQKXFNQLZLSSEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O2/c17-14(18)10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1cccc(c1)-c1nc2ccccc2[nH]1"}, {"compound_id": 3210918, "pref_name": "(Z)-6-(3-HEXENYL)TETRAHYDRO-2H-PYRAN-2-ONE.", "inchikey": "UJHDFCVFLRPEJQ-ONEGZZNKSA-N", "inchi": "InChI=1S/C11H18O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h3-4,10H,2,5-9H2,1H3/b4-3+", "smiles": "CC/C=C/CCC1CCCC(=O)O1"}, {"compound_id": 3195552, "pref_name": "DIBUTYL CHLOROMETHYLPHOSPHONATE", "inchikey": "LSGPZYLAHPLSBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20ClO3P/c1-3-5-7-12-14(11,9-10)13-8-6-4-2/h3-9H2,1-2H3", "smiles": "CCCCOP(=O)(CCl)OCCCC"}, {"compound_id": 3426575, "pref_name": "[9-(3-AMINO-BENZYL)-9H-PURIN-6-YL]-DIMETHYL-AMINE ", "inchikey": "KILDTODMWLBVMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N6/c1-19(2)13-12-14(17-8-16-13)20(9-18-12)7-10-4-3-5-11(15)6-10/h3-6,8-9H,7,15H2,1-2H3", "smiles": "CN(C)c1ncnc2c1ncn2Cc3cccc(N)c3"}, {"compound_id": 3449442, "pref_name": "2-PHENETHOXY-6-PROPYL-4H-1,3,2-BENZODIOXAPHOSPHORIN 2-SULFIDE", "inchikey": "QCBMSKGPZJBUGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21O3PS/c1-2-6-16-9-10-18-17(13-16)14-20-22(23,21-18)19-12-11-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12,14H2,1H3", "smiles": "CCCc1ccc2OP(=S)(OCCc3ccccc3)OCc2c1"}, {"compound_id": 3222569, "pref_name": "ACETOMYCIN", "inchikey": "OYMZTORLGBISLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O5/c1-5-8(14-7(3)12)15-9(13)10(5,4)6(2)11/h5,8H,1-4H3", "smiles": "CC1C(OC(=O)C1(C)C(=O)C)OC(=O)C"}, {"compound_id": 3245593, "pref_name": "CEFTIOLENE", "inchikey": "WJXAHFZIHLTPFR-JLRJEBFFSA-N", "inchi": "InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1", "smiles": "CO/N=C(/c1csc(n1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)/C=C/Sc4n[nH]c(=O)c(=O)n4CC=O)C(=O)O"}, {"compound_id": 3200417, "pref_name": "4-(1-HYDROXYPROPOXY)-3-(1-METHYL-7-OXO-3-PROPYL-6H-PYRAZOLO[4,3-D]PYRIMIDIN-5-YL)-N-[2-(1-METHYLPYRROLIDIN-2-YL)ETHYL]BENZENESULFONAMIDE", "inchikey": "DXPHYLTXNUWGJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36N6O5S/c1-5-8-19-22-23(31(4)29-19)25(33)28-24(27-22)18-15-17(10-11-20(18)36-21(32)6-2)37(34,35)26-13-12-16-9-7-14-30(16)3/h10-11,15-16,21,26,32H,5-9,12-14H2,1-4H3,(H,27,28,33)", "smiles": "CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OC(CC)O)S(=O)(=O)NCCC3CCCN3C)n2)n(C)n1"}, {"compound_id": 3458680, "pref_name": "2-(2-THIENO)-6-IODO-3,4-DIHYDROQUINAZOLIN-4-ONE", "inchikey": "VQDBFGLSECPQLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7IN2OS/c13-7-3-4-9-8(6-7)12(16)15-11(14-9)10-2-1-5-17-10/h1-6H,(H,14,15,16)", "smiles": "Ic1ccc2N=C(NC(=O)c2c1)c3cccs3"}, {"compound_id": 3223422, "pref_name": "TEMAROTENE", "inchikey": "MUJQTAMVZYFLCR-BMRADRMJSA-N", "inchi": "InChI=1S/C23H28/c1-17(15-18-9-7-6-8-10-18)19-11-12-20-21(16-19)23(4,5)14-13-22(20,2)3/h6-12,15-16H,13-14H2,1-5H3/b17-15+", "smiles": "CC(=C/c1ccccc1)c2ccc3c(c2)C(C)(C)CCC3(C)C"}, {"compound_id": 3452149, "pref_name": "(S)-2-(2-BENZOYLPHENYL)-2-HYDROXY-3-(4-(2-(5-METHYL-2-(4-METHYLPIPERAZIN-1-YL)THIAZOL-4-YL)ETHOXY)PHENYL)PROPANOIC ACID", "inchikey": "ITGQHRHQJCHLSA-XIFFEERXSA-N", "inchi": "InChI=1S/C33H35N3O5S/c1-23-29(34-32(42-23)36-19-17-35(2)18-20-36)16-21-41-26-14-12-24(13-15-26)22-33(40,31(38)39)28-11-7-6-10-27(28)30(37)25-8-4-3-5-9-25/h3-15,40H,16-22H2,1-2H3,(H,38,39)/t33-/m0/s1", "smiles": "CN1CCN(CC1)c2nc(CCOc3ccc(C[C@@](O)(C(=O)O)c4ccccc4C(=O)c5ccccc5)cc3)c(C)s2"}, {"compound_id": 3228898, "pref_name": "METHYL PHENOTHIAZIN-2-YL ETHER", "inchikey": "DLYKFPHPBCTAKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NOS/c1-15-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)16-13/h2-8,14H,1H3", "smiles": "COc1cc2c(Sc3c(N2)cccc3)cc1"}, {"compound_id": 3210283, "pref_name": "DELAVINE", "inchikey": "NEMWYOKGHGSVSC-MSSYMPDSSA-N", "smiles": "C[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C"}, {"compound_id": 3194752, "pref_name": "2-ETHOXY-4-(4-METHYL-1,3-DIOXOLAN-2-YL)PHENOL", "inchikey": "IFUIILQWHYHIEK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3", "smiles": "OC1=CC=C(C=C1OCC)C2OCC(O2)C"}, {"compound_id": 3248854, "pref_name": "4'-BENZOYLBENZANILIDE", "inchikey": "WRYFTNYOWKAAGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO2/c22-19(15-7-3-1-4-8-15)16-11-13-18(14-12-16)21-20(23)17-9-5-2-6-10-17/h1-14H,(H,21,23)", "smiles": "O=C(Nc1ccc(cc1)C(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3230017, "pref_name": "(S)-METHYL-2-CHLOROPROPIONATE", "inchikey": "JLEJCNOTNLZCHQ-VKHMYHEASA-N", "smiles": "C[C@H](Cl)C(OC)=O"}, {"compound_id": 3434967, "pref_name": "2-[(2-CHLOROPHENOXY)ACETOXY](PHENYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "UEGUAKMEBVRFJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClO6P/c1-20(2)13-25-28(23,26-14-20)19(15-8-4-3-5-9-15)27-18(22)12-24-17-11-7-6-10-16(17)21/h3-11,19H,12-14H2,1-2H3", "smiles": "CC1(C)COP(=O)(OC1)C(OC(=O)COc2ccccc2Cl)c3ccccc3"}, {"compound_id": 3460178, "pref_name": "N-(1-(2-PHENOXYETHYL)-4-PIPERIDINYL)PROPIONANILIDE", "inchikey": "KOMXSJAJYURFRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2/c1-2-22(25)24(19-9-5-3-6-10-19)20-13-15-23(16-14-20)17-18-26-21-11-7-4-8-12-21/h3-12,20H,2,13-18H2,1H3", "smiles": "CCC(=O)N(C1CCN(CCOc2ccccc2)CC1)c3ccccc3"}, {"compound_id": 3434959, "pref_name": "N-((4-CHLORO-2-(ETHYLCARBAMOYL)-6-METHYLPHENYL)CARBAMOTHIOYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WSXJYXSXTBPJPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17Cl2F3N6O2S/c1-3-27-18(33)12-8-11(22)7-10(2)16(12)29-20(35)30-19(34)14-9-15(21(24,25)26)31-32(14)17-13(23)5-4-6-28-17/h4-9H,3H2,1-2H3,(H,27,33)(H2,29,30,34,35)", "smiles": "CCNC(=O)c1cc(Cl)cc(C)c1NC(=S)NC(=O)c2cc(nn2c3ncccc3Cl)C(F)(F)F"}, {"compound_id": 3250907, "pref_name": "PRAVADOLINE", "inchikey": "MEUQWHZOUDZXHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3", "smiles": "COc1ccc(cc1)C(=O)c1c(C)n(CCN2CCOCC2)c2ccccc12"}, {"compound_id": 3239844, "pref_name": "SODIUM 3-(4-AMINOPHENOXY)PROPANESULPHONATE", "inchikey": "OUTUVKFONVOYPM-UHFFFAOYSA-M", "inchi": "InChI=1/C9H13NO4S.Na/c10-8-2-4-9(5-3-8)14-6-1-7-15(11,12)13;/h2-5H,1,6-7,10H2,(H,11,12,13);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCOC1=CC=C(N)C=C1"}, {"compound_id": 3435924, "pref_name": "N-((3-(2-HYDROXYPHENYL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOL-6-YL)METHYL)BENZAMIDE", "inchikey": "RNQZWKQPZBXDLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N5O2S/c23-13-9-5-4-8-12(13)15-19-20-17-22(15)21-14(25-17)10-18-16(24)11-6-2-1-3-7-11/h1-9,23H,10H2,(H,18,24)", "smiles": "Oc1ccccc1c2nnc3sc(CNC(=O)c4ccccc4)nn23"}, {"compound_id": 3195948, "pref_name": "6-OXOPERFLUOROOCTANESULFONIC ACID", "inchikey": "OTPHSARACINGEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HF15O4S/c9-2(10,1(24)3(11,12)13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)28(25,26)27/h(H,25,26,27)", "smiles": "O=C(C(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F"}, {"compound_id": 3256072, "pref_name": "THORIUM(IV) OXIDE", "inchikey": "ZCUFMDLYAMJYST-UHFFFAOYSA-N", "inchi": "InChI=1S/2O.Th", "smiles": "O=[Th]=O"}, {"compound_id": 3455048, "pref_name": "(TETRAHYDROFURAN-2-YL)METHYL BENZOATE", "inchikey": "ZXVLLZARPGZABO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c13-12(10-5-2-1-3-6-10)15-9-11-7-4-8-14-11/h1-3,5-6,11H,4,7-9H2", "smiles": "O=C(OCC1CCCO1)c2ccccc2"}, {"compound_id": 3437738, "pref_name": "8-OCTADECYL-BERBERINE CHLORIDE", "inchikey": "RBQUOYXDYHHAOF-UHFFFAOYSA-M", "inchi": "InChI=1S/C38H54NO4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-37-30(21-22-34(40-2)38(37)41-3)25-33-31-27-36-35(42-28-43-36)26-29(31)23-24-39(32)33;/h21-22,25-27H,4-20,23-24,28H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCCCCCCc1c2c(OC)c(OC)ccc2cc3c4cc5OCOc5cc4CC[n+]13"}, {"compound_id": 3196030, "pref_name": "[(4,6-DIAMINO-1,3,5-TRIAZIN-2-YL)AMINO]METHANOL", "inchikey": "MBHRHUJRKGNOKX-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8N6O/c5-2-8-3(6)10-4(9-2)7-1-11/h11H,1H2,(H5,5,6,7,8,9,10)", "smiles": "OCNC=1N=C(N=C(N1)N)N"}, {"compound_id": 3448635, "pref_name": "N-BUTYL-4-(4-(3-(2-FLUOROPHENYL)-5-METHYLISOXAZOL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-CARBOXAMIDE", "inchikey": "YAXVKFRTUNVXDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27FN4O2S/c1-3-4-11-25-23(29)28-12-9-16(10-13-28)22-26-19(14-31-22)20-15(2)30-27-21(20)17-7-5-6-8-18(17)24/h5-8,14,16H,3-4,9-13H2,1-2H3,(H,25,29)", "smiles": "CCCCNC(=O)N1CCC(CC1)c2nc(cs2)c3c(C)onc3c4ccccc4F"}, {"compound_id": 3242525, "pref_name": "2-[METHYL[(9Z)-1-OXO-9-OCTADECEN-1-YL]AMINO]ETHANESULFONIC ACID", "inchikey": "GXJQMKFJQFGQKV-KHPPLWFESA-N", "inchi": "InChI=1S/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26;/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26);/q;+1/p-1/b11-10-;", "smiles": "[Na+].CCCCCCCCC=C/CCCCCCCC(=O)N(C)CC[S]([O-])(=O)=O"}, {"compound_id": 3237117, "pref_name": "1-PENTENE", "smiles": "CCCC=C"}, {"compound_id": 2126147, "pref_name": "CARFENTANIL", "inchikey": "YDSDEBIZUNNPOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3", "smiles": "CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1"}, {"compound_id": 3428705, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-1,3-DIOXO-2,3-DIHYDRO-1H-DIBENZO[DE,H]ISOQUINOLINE-10-CARBONITRILE", "inchikey": "LRNHMAAOKPHJHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O2/c1-23(2)8-9-24-20(25)16-5-3-4-15-11-14-7-6-13(12-22)10-17(14)19(18(15)16)21(24)26/h3-7,10-11H,8-9H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4ccc(cc4c(C1=O)c23)C#N"}, {"compound_id": 3243407, "pref_name": "1,1'-(DODECANE-1,12-DIYL)BIS(2-AMINO-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE)", "inchikey": "OFVQFDHHQIACDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32N6O2/c19-17-21-15(25)13-23(17)11-9-7-5-3-1-2-4-6-8-10-12-24-14-16(26)22-18(24)20/h1-14H2,(H2,19,21,25)(H2,20,22,26)", "smiles": "NC1=NC(=O)CN1CCCCCCCCCCCCN1CC(=O)N=C1N"}, {"compound_id": 3253511, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2-CHLORO-4-HYDROXY-", "inchikey": "MFAVJLWGAQYYNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClNO3/c15-8-5-9(17)10-11(12(8)16)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2", "smiles": "Nc1c(Cl)cc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3237954, "pref_name": "PROSTAGLANDIN F2BETA", "inchikey": "PXGPLTODNUVGFL-JZFBHDEDSA-N", "inchi": "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H](O)[C@@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3214842, "pref_name": "(-)-CAMPHENE", "smiles": "CC1(C)C2CCC(C2)C1=C"}, {"compound_id": 3193628, "pref_name": "1-PROPANONE, 1-[4-[(4-BENZOYLPHENYL)THIO]PHENYL]-2-METHYL-2-[(4-METHYLPHENYL)SULFONYL]-", "inchikey": "JZKPKNSYAHAKJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26O4S2/c1-21-9-19-27(20-10-21)36(33,34)30(2,3)29(32)24-13-17-26(18-14-24)35-25-15-11-23(12-16-25)28(31)22-7-5-4-6-8-22/h4-20H,1-3H3", "smiles": "CC1=CC=C(C=C1)S(=O)(=O)C(C)(C)C(=O)C2=CC=C(C=C2)SC3=CC=C(C=C3)C(=O)C4=CC=CC=C4"}, {"compound_id": 3211575, "pref_name": "NAPHTHALENE-1,8-DIOL", "inchikey": "OENHRRVNRZBNNS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6,11-12H", "smiles": "OC1=CC=CC=2C=CC=C(O)C12"}, {"compound_id": 3223612, "pref_name": "1-BROMO-2-NAPHTHOIC ACID", "inchikey": "VUVIRKAVBZITDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7BrO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6H,(H,13,14)", "smiles": "OC(=O)c1ccc2ccccc2c1Br"}, {"compound_id": 3239346, "pref_name": "5-AMINO-2-DODECYLBENZENESULPHONIC ACID", "inchikey": "BGUREQRVHBTMGK-UHFFFAOYSA-N", "inchi": "InChI=1/C18H31NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)23(20,21)22/h13-15H,2-12,19H2,1H3,(H,20,21,22)", "smiles": "O=S(=O)(O)C1=CC(N)=CC=C1CCCCCCCCCCCC"}, {"compound_id": 3447817, "pref_name": "2-(4-FLUOROPHENYL)-1-(4H-1,2,4-TRIAZOL-4-YL)-3-(TRIMETHYLSILYL)PROPAN-2-OL", "inchikey": "DAJAKIHJIZEVQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-10-16-17-11-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3", "smiles": "C[Si](C)(C)CC(O)(Cn1cnnc1)c2ccc(F)cc2"}, {"compound_id": 3244304, "pref_name": "2,3,3-TRICHLOROACRYLONITRILE", "inchikey": "RIMSDWNIRWMXBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl3N/c4-2(1-7)3(5)6", "smiles": "ClC(Cl)=C(Cl)C#N"}, {"compound_id": 3441593, "pref_name": "(Z)-13-(4-METHYLBENZYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "ZKUDIZZCYVWUDC-FLFQWRMESA-N", "inchi": "InChI=1S/C22H34N2O2/c1-19-12-14-20(15-13-19)18-26-24-21-10-8-6-4-2-3-5-7-9-11-22(25)23-17-16-21/h12-15H,2-11,16-18H2,1H3,(H,23,25)/b24-21-", "smiles": "Cc1ccc(CO\\N=C/2\\CCCCCCCCCCC(=O)NCC2)cc1"}, {"compound_id": 3226721, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-DIHYDROXY-2,4,5-TRINITRO-", "inchikey": "ZBTXWMXJWUFKMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H5N3O10/c18-7-2-1-4(15(22)23)8-10(7)14(21)11-9(13(8)20)5(16(24)25)3-6(12(11)19)17(26)27/h1-3,18-19H", "smiles": "Oc1c2C(=O)c3c(C(=O)c2c(cc1)[N+](=O)[O-])c(cc(c3O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3454020, "pref_name": "(R)-4-((R)-1-ETHOXY-1-OXOPROPAN-2-YLOXY)PHENYL 2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "AQSLMAMIEGTTRD-HZPDHXFCSA-N", "inchi": "InChI=1S/C25H23Cl2NO7/c1-4-31-24(29)15(2)32-18-7-11-21(12-8-18)35-25(30)16(3)33-19-5-9-20(10-6-19)34-23-22(27)13-17(26)14-28-23/h5-16H,4H2,1-3H3/t15-,16-/m1/s1", "smiles": "CCOC(=O)[C@@H](C)Oc1ccc(OC(=O)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)cc1"}, {"compound_id": 3444033, "pref_name": "N-(2-HYDROXY-2-PHENYLETHYL)-5-METHOXY-1H-INDOLE-2-CARBOXAMIDE", "inchikey": "WIVIYGCJMFJMJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O3/c1-23-14-7-8-15-13(9-14)10-16(20-15)18(22)19-11-17(21)12-5-3-2-4-6-12/h2-10,17,20-21H,11H2,1H3,(H,19,22)", "smiles": "COc1ccc2[nH]c(cc2c1)C(=O)NCC(O)c3ccccc3"}, {"compound_id": 3453195, "pref_name": "5-(2-AMINOPHENYL)-N-PHENYL-1,3,4-THIADIAZOL-2-AMINE", "inchikey": "CQJBNJKGJHETGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4S/c15-12-9-5-4-8-11(12)13-17-18-14(19-13)16-10-6-2-1-3-7-10/h1-9H,15H2,(H,16,18)", "smiles": "Nc1ccccc1c2nnc(Nc3ccccc3)s2"}, {"compound_id": 3200354, "pref_name": "(E)-4-METHYLPENT-2-ENE", "inchikey": "LGAQJENWWYGFSN-SNAWJCMRSA-N", "inchi": "InChI=1/C6H12/c1-4-5-6(2)3/h4-6H,1-3H3", "smiles": "CC=CC(C)C"}, {"compound_id": 3450663, "pref_name": "4-[(6-CHLOROPYRIDIN-3-YL)METHYL]-3-OXOPIPERAZIN-2-YLIDENECYANAMIDE", "inchikey": "WMRMVQPCEGWFLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClN5O/c12-9-2-1-8(5-15-9)6-17-4-3-14-10(11(17)18)16-7-13/h1-2,5H,3-4,6H2,(H,14,16)", "smiles": "Clc1ccc(CN2CCN\\C(=N\\C#N)\\C2=O)cn1"}, {"compound_id": 3234575, "pref_name": "TRIBUTYL(2,4,5-TRICHLOROPHENOXY)STANNANE", "inchikey": "FJUXTGREXZMJIU-UHFFFAOYSA-M", "inchi": "InChI=1/C6H3Cl3O.3C4H9.Sn/c7-3-1-5(9)6(10)2-4(3)8;3*1-3-4-2;/h1-2,10H;3*1,3-4H2,2H3;/q;;;;+1/p-1/rC18H29Cl3OSn/c1-4-7-10-23(11-8-5-2,12-9-6-3)22-18-14-16(20)15(19)13-17(18)21/h13-14H,4-12H2,1-3H3", "smiles": "ClC=1C=C(Cl)C(O[Sn](CCCC)(CCCC)CCCC)=CC1Cl"}, {"compound_id": 3452776, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(2-(2-BENZYLPHENYL)ACETAMIDO)PROPANETHIOATE", "inchikey": "KLZZELLPWBRZDH-LOSJGSFVSA-N", "inchi": "InChI=1S/C33H33NO2S/c1-24(21-27-17-19-29(20-18-27)28-13-7-4-8-14-28)37-33(36)25(2)34-32(35)23-31-16-10-9-15-30(31)22-26-11-5-3-6-12-26/h3-20,24-25H,21-23H2,1-2H3,(H,34,35)/t24-,25+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)Cc3ccccc3Cc4ccccc4"}, {"compound_id": 3444226, "pref_name": "(S)-TERT-BUTYL 4-(METHYLTHIO)-1-OXO-1-(THIAZOL-2-YLAMINO)BUTAN-2-YLCARBAMATE", "inchikey": "ZTZMELZBVCXIJS-VIFPVBQESA-N", "inchi": "InChI=1S/C13H21N3O3S2/c1-13(2,3)19-12(18)15-9(5-7-20-4)10(17)16-11-14-6-8-21-11/h6,8-9H,5,7H2,1-4H3,(H,15,18)(H,14,16,17)/t9-/m0/s1", "smiles": "CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nccs1"}, {"compound_id": 3458728, "pref_name": "1,4-BIS(2,4-DICHLOROPHENYL)PIPERAZINE-2,5-DIONE", "inchikey": "BCVBVKIBPBPIGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl4N2O2/c17-9-1-3-13(11(19)5-9)21-7-16(24)22(8-15(21)23)14-4-2-10(18)6-12(14)20/h1-6H,7-8H2", "smiles": "Clc1ccc(N2CC(=O)N(CC2=O)c3ccc(Cl)cc3Cl)c(Cl)c1"}, {"compound_id": 3239690, "pref_name": "METOBROMURON", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)", "smiles": "CN(C(=O)Nc1ccc(cc1)Br)OC"}, {"compound_id": 3428010, "pref_name": "N-[2-(4-BENZYL-PIPERIDIN-1-YL)-ETHYL]-BENZAMIDE ", "inchikey": "ZLVPRFDTUNVSKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O/c24-21(20-9-5-2-6-10-20)22-13-16-23-14-11-19(12-15-23)17-18-7-3-1-4-8-18/h1-10,19H,11-17H2,(H,22,24)", "smiles": "O=C(NCCN1CCC(Cc2ccccc2)CC1)c3ccccc3"}, {"compound_id": 3231174, "pref_name": "5-(3-BUTEN-1-YNYL)-2,2'-BITHIOPHENE", "inchikey": "GWAIEOFEEWQORO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2", "smiles": "C=CC#CC1=CC=C(S1)C1=CC=CS1"}, {"compound_id": 3430222, "pref_name": "1-(4-BROMOPHENYL)ETHANONE ", "inchikey": "WYECURVXVYPVAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3", "smiles": "CC(=O)c1ccc(Br)cc1"}, {"compound_id": 3256767, "pref_name": "C13 ALCOHOL, 6 EO, 3 PO", "inchikey": "MAMMEASJXQEJQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O10/c1-5-6-7-8-9-10-11-12-13-14-15-17-41-29-32(2)43-31-34(4)44-30-33(3)42-28-27-40-26-25-39-24-23-38-22-21-37-20-19-36-18-16-35/h32-35H,5-31H2,1-4H3", "smiles": "CCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3227298, "pref_name": "2-(((PHENYLAMINO)CARBONYL)OXY)ETHYL METHACRYLATE", "inchikey": "UQFMGLLQCSSNQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO4/c1-10(2)12(15)17-8-9-18-13(16)14-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,14,16)", "smiles": "CC(=C)C(=O)OCCOC(=O)Nc1ccccc1"}, {"compound_id": 3204667, "pref_name": "2-AMINO-N-(1-METHYLETHYL)BENZAMIDE", "inchikey": "FWQYJOPJMIEKHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13)", "smiles": "CC(C)N=C(/O)c1ccccc1N"}, {"compound_id": 3448096, "pref_name": "BEDDOMEILACTONE", "inchikey": "PGXOUBODVZDNTD-WPVJURGTSA-N", "inchi": "InChI=1S/C30H44O5/c1-18(2)13-20(31)14-19(3)21-9-10-28(6)23-8-7-22-26(4,25(33)34)17-35-24(32)15-30(22)16-29(23,30)12-11-27(21,28)5/h13,19,21-23H,7-12,14-17H2,1-6H3,(H,33,34)/t19-,21-,22+,23+,26-,27-,28+,29+,30-/m1/s1", "smiles": "C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(COC(=O)C[C@@]45C[C@@]35CC[C@]12C)C(=O)O"}, {"compound_id": 3256680, "pref_name": "15-PHENYLPENTADECANOIC ACID", "inchikey": "BKXIGVQZLPZYLM-UHFFFAOYSA-N", "inchi": "InChI=1/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)", "smiles": "O=C(O)CCCCCCCCCCCCCCC=1C=CC=CC1"}, {"compound_id": 3223978, "pref_name": "1-(CHLOROMETHYL)-3-VINYLBENZENE", "inchikey": "HMDQPBSDHHTRNI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9Cl/c1-2-8-4-3-5-9(6-8)7-10/h2-6H,1,7H2", "smiles": "ClCC=1C=CC=C(C=C)C1"}, {"compound_id": 3435449, "pref_name": "N-(2-(2-BENZYLHYDRAZINECARBONYL)-4-BROMO-6-METHYLPHENYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "LOZSHEJONAHNDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26BrN3O2/c1-14-10-16(22)11-17(19(14)24-18(26)12-21(2,3)4)20(27)25-23-13-15-8-6-5-7-9-15/h5-11,23H,12-13H2,1-4H3,(H,24,26)(H,25,27)", "smiles": "Cc1cc(Br)cc(C(=O)NNCc2ccccc2)c1NC(=O)CC(C)(C)C"}, {"compound_id": 2321451, "pref_name": "MARDEPODECT", "inchikey": "AZEXWHKOMMASPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3", "smiles": "Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1"}, {"compound_id": 3243356, "pref_name": "(ETHANE-1,2-DIYLBIS(OXY))BIS(ETHANE-2,1-DIYL) DIDODECANOATE", "inchikey": "RGCDGRWWIGMWER-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCCCC"}, {"compound_id": 3247413, "pref_name": "B-ESTRADIOL-17-ACETAT", "inchikey": "QAHOQNJVHDHYRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3", "smiles": "CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C"}, {"compound_id": 3242397, "pref_name": "SULTROPONIUM", "inchikey": "PIWAVOGXKRZQCB-UHFFFAOYSA-O", "inchi": "InChI=1S/C20H29NO6S/c1-21(10-5-11-28(24,25)26)16-8-9-17(21)13-18(12-16)27-20(23)19(14-22)15-6-3-2-4-7-15/h2-4,6-7,16-19,22H,5,8-14H2,1H3/p+1", "smiles": "C[N+]1(CCC[S]([O-])(=O)=O)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3"}, {"compound_id": 3220684, "pref_name": "PHORBOL", "inchikey": "QGVLYPPODPLXMB-UBTYZVCOSA-N", "inchi": "InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1", "smiles": "[H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@]([H])(C)[C@@]([H])(O)[C@@]1(O)C2(C)C;C[C@@H]1[C@@H](O)[C@]2(O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C"}, {"compound_id": 3203909, "pref_name": "1-(METHYLTHIO)-3-NITROBENZENE", "inchikey": "GBGVXOUUXAIELM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3", "smiles": "CSc1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3254287, "pref_name": "2-FURANCARBOXYLIC ACID, 2-PROPENYL ESTER", "inchikey": "SJRQTHAMRUOPBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-2-5-11-8(9)7-4-3-6-10-7/h2-4,6H,1,5H2", "smiles": "C=CCOC(=O)c1ccco1"}, {"compound_id": 2123310, "pref_name": "CANDESARTAN CILEXETIL", "inchikey": "GHOSNRCGJFBJIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)", "smiles": "CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1"}, {"compound_id": 3436728, "pref_name": "N'-(4-CHLOROBENZYLIDENE)NICOTINOHYDRAZIDE", "inchikey": "LMCSFIMMOQFXSU-LZYBPNLTSA-N", "inchi": "InChI=1S/C13H10ClN3O/c14-12-5-3-10(4-6-12)8-16-17-13(18)11-2-1-7-15-9-11/h1-9H,(H,17,18)/b16-8+", "smiles": "Clc1ccc(\\C=N\\NC(=O)c2cccnc2)cc1"}, {"compound_id": 3245211, "pref_name": "P-TOLUENESULPHONYL ISOCYANATE", "inchikey": "VLJQDHDVZJXNQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N=C=O"}, {"compound_id": 3439912, "pref_name": "1,2,6-TRITERTIARYBUTYL-3-CARBETHOXYPIPERIDIN-4-ONE", "inchikey": "KPYFKVPHCLOTGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H37NO3/c1-11-24-17(23)15-13(22)12-14(18(2,3)4)21(20(8,9)10)16(15)19(5,6)7/h14-16H,11-12H2,1-10H3", "smiles": "CCOC(=O)C1C(N(C(CC1=O)C(C)(C)C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3455816, "pref_name": "(S)-2-((E)-3,7-DIMETHYL-OCTA-2,6-DIENYLOXY)-4-ISOBUTYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "DJPRVDZBWWOMLC-WKGIAIKHSA-N", "inchi": "InChI=1S/C16H30NO2PS/c1-13(2)7-6-8-15(5)9-10-18-20(21)17-16(12-19-20)11-14(3)4/h7,9,14,16H,6,8,10-12H2,1-5H3,(H,17,21)/b15-9+/t16-,20?/m0/s1", "smiles": "CC(C)C[C@H]1COP(=S)(N1)OC\\C=C(/C)\\CCC=C(C)C"}, {"compound_id": 3457244, "pref_name": "(S)-ETHYL 2-CINNAMAMIDO-3-METHYLBUTANOATE", "inchikey": "IPQWBQMJQGUOOD-NKSUMMKUSA-N", "inchi": "InChI=1S/C16H21NO3/c1-4-20-16(19)15(12(2)3)17-14(18)11-10-13-8-6-5-7-9-13/h5-12,15H,4H2,1-3H3,(H,17,18)/b11-10+/t15-/m0/s1", "smiles": "CCOC(=O)[C@@H](NC(=O)\\C=C\\c1ccccc1)C(C)C"}, {"compound_id": 3250243, "pref_name": "2-[[3-(CARBOXYLATOMETHYL)-5-CHLORO-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]-1-ETHYL-6-METHOXYQUINOLINIUM", "inchikey": "JFOUTMXECBMMSD-UHFFFAOYSA-N", "inchi": "InChI=1/C22H19ClN2O3S/c1-3-24-16(6-4-14-10-17(28-2)7-8-18(14)24)12-21-25(13-22(26)27)19-11-15(23)5-9-20(19)29-21/h4-12H,3,13H2,1-2H3", "smiles": "O=C([O-])CN1C(SC2=CC=C(Cl)C=C21)=CC=3C=CC4=CC(OC)=CC=C4[N+]3CC"}, {"compound_id": 3231851, "pref_name": "PROSPIDIUM", "inchikey": "UVYDWIMQPVNRJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36Cl2N4O2/c19-13-17(25)15-21-1-5-23(6-2-21)9-11-24(12-10-23)7-3-22(4-8-24)16-18(26)14-20/h17-18,25-26H,1-16H2/q+2", "smiles": "[Cl-].[Cl-].OC(CCl)CN1CC[N+]2(CC1)CC[N+]3(CCN(CC3)CC(O)CCl)CC2"}, {"compound_id": 3228405, "pref_name": "STC 407", "inchikey": "MAAGHJOYEMWLNT-ODZMLSBPSA-N", "inchi": "InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h4-5,9,15-17,19,23,25,27H,1,6-8,10-11H2,2-3H3/t15?,16?,17?,19?,20?,21?,22-/m0/s1", "smiles": "CC12CCC(=O)C=C1C=CC3C4CC(=C)[C@](O)(C(=O)CO)C4(C)CC(O)C23"}, {"compound_id": 3207117, "pref_name": "3-MORPHOLINO-1-(2-THIENYL)PROPAN-1-ONE HYDROCHLORIDE", "inchikey": "RJOLSRWTPQWALE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO2S.ClH/c13-10(11-2-1-9-15-11)3-4-12-5-7-14-8-6-12;/h1-2,9H,3-8H2;1H", "smiles": "Cl.O=C(C=1SC=CC1)CCN2CCOCC2"}, {"compound_id": 3212910, "pref_name": "DI-TERT-BUTYLDICHLOROSTANNANE", "inchikey": "PEGCFRJASNUIPX-UHFFFAOYSA-L", "inchi": "InChI=1/2C4H9.2ClH.Sn/c2*1-4(2)3;;;/h2*1-3H3;2*1H;/q;;;;+2/p-2/rC8H18Cl2Sn/c1-7(2,3)11(9,10)8(4,5)6/h1-6H3", "smiles": "Cl[Sn](Cl)(C(C)(C)C)C(C)(C)C"}, {"compound_id": 3213122, "pref_name": "2-AMINO-5-ETHOXYBENZENESULPHONIC ACID", "inchikey": "KTFUNVBAGAPLLC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO4S/c1-2-13-6-3-4-7(9)8(5-6)14(10,11)12/h3-5H,2,9H2,1H3,(H,10,11,12)", "smiles": "O=S(=O)(O)C1=CC(OCC)=CC=C1N"}, {"compound_id": 3237131, "pref_name": "DITERCALINIUM CHLORIDE", "inchikey": "NHUWXMNVGMRODJ-UHFFFAOYSA-P", "inchi": "InChI=1S/C46H48N6O2/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3/p+2", "smiles": "[Cl-].[Cl-].COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CC5)C6CCN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)cc4c3c2c1"}, {"compound_id": 3450740, "pref_name": "2,8-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE-4,10-DIAMINE", "inchikey": "UGZPJEATBJKJTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4/c1-10-3-12-7-20-9-21(16(12)14(18)5-10)8-13-4-11(2)6-15(19)17(13)20/h3-6H,7-9,18-19H2,1-2H3", "smiles": "Cc1cc(N)c2N3CN(Cc2c1)c4c(N)cc(C)cc4C3"}, {"compound_id": 3257369, "pref_name": "7-(DIMETHYLAMINO)-4-(TRIFLUOROMETHYL)-2-BENZOPYRONE", "inchikey": "KDTAEYOYAZPLIC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10F3NO2/c1-16(2)7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6H,1-2H3", "smiles": "O=C1OC=2C=C(C=CC2C(=C1)C(F)(F)F)N(C)C"}, {"compound_id": 3240539, "pref_name": "1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "ILNJBIQQAIIMEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H,11,12)(H,13,14)", "smiles": "OC(=O)c1c[nH]c2ccccc2c1=O"}, {"compound_id": 3445268, "pref_name": "2-AMINO-6-CHLORO-7-[[P-(CHLOROMETHYL)PHENYL]METHYL]PURINE", "inchikey": "SQTPZSYREYRGBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2N5/c14-5-8-1-3-9(4-2-8)6-20-7-17-12-10(20)11(15)18-13(16)19-12/h1-4,7H,5-6H2,(H2,16,18,19)", "smiles": "Nc1nc(Cl)c2c(ncn2Cc3ccc(CCl)cc3)n1"}, {"compound_id": 3196835, "pref_name": "2-METHOXYBUT-2-ENE", "inchikey": "JWBPCSXRWORRAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-4-5(2)6-3/h4H,1-3H3", "smiles": "COC(C)=CC"}, {"compound_id": 3445372, "pref_name": "5-(1H-INDOL-3-YL)-3-(4-METHOXYPHENYL)-4-(PIPERIDIN-1-YLMETHYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "XCRAAJNURQRWLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O2/c1-28-18-11-9-17(10-12-18)23-21(16-27-13-5-2-6-14-27)24(29-26-23)20-15-25-22-8-4-3-7-19(20)22/h3-4,7-12,15,21,24-25H,2,5-6,13-14,16H2,1H3", "smiles": "COc1ccc(cc1)C2=NOC(C2CN3CCCCC3)c4c[nH]c5ccccc45"}, {"compound_id": 3197027, "pref_name": "METHYL P-NITROBENZOATE", "inchikey": "YOJAHJGBFDPSDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3", "smiles": "COC(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3452295, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-5-BENZYL-N,N-DIETHYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "HMRDIUPRZAHDHF-QOGAHWSHSA-N", "inchi": "InChI=1S/C30H42N2O2/c1-5-31(6-2)28(34)26-13-12-24-23-20-32(19-21-10-8-7-9-11-21)27-18-22(33)14-16-30(27,4)25(23)15-17-29(24,26)3/h7-11,18,23-26H,5-6,12-17,19-20H2,1-4H3/t23-,24-,25-,26+,29-,30+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(Cc4ccccc4)C5=CC(=O)CC[C@]5(C)[C@H]3CC[C@]12C"}, {"compound_id": 3253849, "pref_name": "REBAUDIOSIDE A", "inchikey": "CHSPVGNDBQFQNR-VECHAMHWSA-N", "inchi": "InChI=1S/C44H70O23/c1-16-10-44-8-5-23-42(2,6-4-7-43(23,3)41(59)67-39-34(58)31(55)27(51)21(14-47)63-39)24(44)9-18(17(16)11-44)60-40-36(66-38-33(57)30(54)26(50)20(13-46)62-38)35(28(52)22(15-48)64-40)65-37-32(56)29(53)25(49)19(12-45)61-37/h17-40,45-58H,1,4-15H2,2-3H3/t17?,18?,19-,20-,21-,22-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35?,36-,37+,38+,39?,40-,42-,43-,44?/m1/s1", "smiles": "C[C@@]12CCC[C@@]([C@H]1CCC34[C@H]2CC(C(C3)C(=C)C4)O[C@H]5[C@@H](C([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O"}, {"compound_id": 3247572, "pref_name": "2-METHYL-4-OXO-4H-PYRAN-3-YL ACETATE", "inchikey": "NRQULFRLDJKNGP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8O4/c1-5-8(12-6(2)9)7(10)3-4-11-5/h3-4H,1-2H3", "smiles": "O=C1C=COC(=C1OC(=O)C)C"}, {"compound_id": 3430902, "pref_name": "PHENETHYL CINNAMATE", "inchikey": "MJQVZIANGRDJBT-VAWYXSNFSA-N", "inchi": "InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+", "smiles": "O=C(OCCc1ccccc1)\\C=C\\c2ccccc2"}, {"compound_id": 3443727, "pref_name": "METHYL 2,7,7-TRIMETHYL-5-OXO-4-(2,6-DIFLOUROPHENYL)1,4, 5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "BJTPAIUOFAXXRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F2NO3/c1-10-15(19(25)26-4)18(16-11(21)6-5-7-12(16)22)17-13(23-10)8-20(2,3)9-14(17)24/h5-7,18,23H,8-9H2,1-4H3", "smiles": "COC(=O)C1=C(C)NC2=C(C1c3c(F)cccc3F)C(=O)CC(C)(C)C2"}, {"compound_id": 3193058, "pref_name": "1-OCTADECANAMINIUM, N-(CARBOXYMETHYL)-N,N-BIS(2-HYDROXYETHYL)-, INNER SALT", "inchikey": "QEJSCTLHIOVBLH-UHFFFAOYSA-O", "inchi": "InChI=1S/C24H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-21-26,20-22-27)23-24(28)29/h26-27H,2-23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CC([O-])=O"}, {"compound_id": 3440309, "pref_name": "(PYRIDIN-2-YLMETHYLAMINO)METHYLENEDIPHOSPHONIC ACID", "inchikey": "HDXOAQWBNPGAFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O6P2/c10-16(11,12)7(17(13,14)15)9-5-6-3-1-2-4-8-6/h1-4,7,9H,5H2,(H2,10,11,12)(H2,13,14,15)", "smiles": "OP(=O)(O)C(NCc1ccccn1)P(=O)(O)O"}, {"compound_id": 3262124, "pref_name": "SODIUM 3-[[5-[(DIETHYLAMINO)SULPHONYL]-2-METHOXYPHENYL]AZO]-4-HYDROXYNAPHTHALENE-1-SULPHONATE", "inchikey": "FTJTTXCWVYOVRK-UHFFFAOYSA-M", "inchi": "InChI=1/C21H23N3O7S2.Na/c1-4-24(5-2)32(26,27)14-10-11-19(31-3)17(12-14)22-23-18-13-20(33(28,29)30)15-8-6-7-9-16(15)21(18)25;/h6-13,25H,4-5H2,1-3H3,(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(N=NC2=CC(=CC=C2OC)S(=O)(=O)N(CC)CC)=C(O)C=3C=CC=CC31"}, {"compound_id": 3235378, "pref_name": "1,4-DIHYDRONAPHTHALENE", "inchikey": "FUPIVZHYVSCYLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-6H,7-8H2", "smiles": "C1C=CCc2ccccc12"}, {"compound_id": 3220380, "pref_name": "1,3-BIS(3-AMINO-2,2-DIMETHYLPROPYL)TETRAHYDRO-1H-PYRIMIDIN-2-ONE", "inchikey": "LBCVUPDGXGLZNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30N4O/c1-13(2,8-15)10-17-6-5-7-18(12(17)19)11-14(3,4)9-16/h5-11,15-16H2,1-4H3", "smiles": "CC(C)(CN)CN1CCCN(CC(C)(C)CN)C1=O"}, {"compound_id": 3203033, "pref_name": "6-METHYLMERCAPTOPURINE RIBONUCLEOSIDE", "inchikey": "ZDRFDHHANOYUTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3", "smiles": "CSc1ncnc2n(cnc12)C1OC(CO)C(O)C1O"}, {"compound_id": 3225017, "pref_name": "P-BROMOBENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "FXTCQUCYDJZGGU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4BrN2.BF4/c7-5-1-3-6(9-8)4-2-5;2-1(3,4)5/h1-4H;/q+1;-1", "smiles": "N#[N+]C1=CC=C(Br)C=C1.F[B-](F)(F)F"}, {"compound_id": 3259681, "pref_name": "3-THIAZOLIDINEACETIC ACID, 5-[(3-ETHYL-2-THIAZOLIDINYLIDENE)ETHYLIDENE]-4-OXO-2-THIOXO-", "inchikey": "QGVPJCPOTBNOCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O3S3/c1-2-13-5-6-19-9(13)4-3-8-11(17)14(7-10(15)16)12(18)20-8/h3-4H,2,5-7H2,1H3,(H,15,16)/b8-3-,9-4-", "smiles": "CCN1CCS/C/1=CC=C1/SC(=S)N(CC(=O)O)C1=O"}, {"compound_id": 3436795, "pref_name": "2,6-BIS(3-HYDROXYBENZYLIDENE)CYCLOHEXANONE", "inchikey": "NMHVDYKPJBEMRG-OTYYAQKOSA-N", "inchi": "InChI=1S/C20H18O3/c21-18-8-1-4-14(12-18)10-16-6-3-7-17(20(16)23)11-15-5-2-9-19(22)13-15/h1-2,4-5,8-13,21-22H,3,6-7H2/b16-10+,17-11+", "smiles": "Oc1cccc(\\C=C\\2/CCC\\C(=C/c3cccc(O)c3)\\C2=O)c1"}, {"compound_id": 3199598, "pref_name": "ISOCARYOPHYLLENE", "inchikey": "NPNUFJAVOOONJE-FLFDDASRSA-N", "inchi": "InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1", "smiles": "CC1=CCCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1"}, {"compound_id": 3444202, "pref_name": "1,2-BIS(3-METHYL-2,6-DIPHENYLPIPERIDIN-4-YLIDENE)HYDRAZINE", "inchikey": "BDJHNEWIQASWSP-UTKMUYHOSA-N", "inchi": "InChI=1S/C36H38N4/c1-25-31(23-33(27-15-7-3-8-16-27)37-35(25)29-19-11-5-12-20-29)39-40-32-24-34(28-17-9-4-10-18-28)38-36(26(32)2)30-21-13-6-14-22-30/h3-22,25-26,33-38H,23-24H2,1-2H3/b39-31+,40-32+", "smiles": "CC1C(NC(C/C/1=N\\N=C\\2/CC(NC(C2C)c3ccccc3)c4ccccc4)c5ccccc5)c6ccccc6"}, {"compound_id": 3244524, "pref_name": "DESETHYLTERBUTYLAZINE", "inchikey": "LMKQNTMFZLAJDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)", "smiles": "CC(C)(C)Nc1nc(N)nc(Cl)n1"}, {"compound_id": 3242135, "pref_name": "PROPANENITRILE, 3-[[2-(2-CYANOETHOXY)ETHYL][4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]-", "inchikey": "PNWYPUYECVECFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N6O3/c21-11-1-13-25(14-16-29-15-2-12-22)19-7-3-17(4-8-19)23-24-18-5-9-20(10-6-18)26(27)28/h3-10H,1-2,13-16H2/b24-23+", "smiles": "[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(cc1)N(CCOCCC#N)CCC#N"}, {"compound_id": 3254239, "pref_name": "(1R, 2R)-1,2-DIPHENYLETHANE-1,2-DIAMINE", "inchikey": "PONXTPCRRASWKW-ZIAGYGMSSA-N", "inchi": "InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14-/m1/s1", "smiles": "[NH3+][C@@H]([C@H]([NH3+])c1ccccc1)c2ccccc2"}, {"compound_id": 3254197, "pref_name": "TRANS-10,CIS-12-CONJUGATED LINOLEIC ACID", "inchikey": "GKJZMAHZJGSBKD-NMMTYZSQSA-N", "inchi": "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+", "smiles": "CCCCC/C=CC=CCCCCCCCCC(=O)O"}, {"compound_id": 3244870, "pref_name": "(6R-TRANS)-3-(HYDROXYMETHYL)-8-OXO-7-(2-THIENYLACETAMIDO)-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "HTBAVMIGXROYPQ-GWCFXTLKSA-N", "inchi": "InChI=1/C14H14N2O5S2/c17-5-7-6-23-13-10(12(19)16(13)11(7)14(20)21)15-9(18)4-8-2-1-3-22-8/h1-3,10,13,17H,4-6H2,(H,15,18)(H,20,21)", "smiles": "O=C(O)C1=C(CO)CSC2N1C(=O)C2NC(=O)CC=3SC=CC3"}, {"compound_id": 3460530, "pref_name": "N-(2-CHLOROPHENYL)-2-[(2-OXO-3-(4-METHOXYPHENYL)-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]-ACETAMIDE", "inchikey": "YAEYENOCJHEDPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18ClN5O3S/c1-34-16-12-10-15(11-13-16)22-24(33)29-23-17-6-2-4-8-19(17)28-25(31(23)30-22)35-14-21(32)27-20-9-5-3-7-18(20)26/h2-13H,14H2,1H3,(H,27,32)", "smiles": "COc1ccc(cc1)C2=NN3C(=Nc4ccccc4C3=NC2=O)SCC(=O)Nc5ccccc5Cl"}, {"compound_id": 3437102, "pref_name": "(S)-2-(N-(4-(2-ACETAMIDO-3-(4-METHOXYBENZYLAMINO)-3-OXOPROPYL)-2-ETHYLPHENYL)-1-CARBOXYFORMAMIDO)BENZOIC ACID", "inchikey": "BDYPBMLRCYCFPU-DEOSSOPVSA-N", "inchi": "InChI=1S/C30H31N3O8/c1-4-21-15-20(16-24(32-18(2)34)27(35)31-17-19-9-12-22(41-3)13-10-19)11-14-25(21)33(28(36)30(39)40)26-8-6-5-7-23(26)29(37)38/h5-15,24H,4,16-17H2,1-3H3,(H,31,35)(H,32,34)(H,37,38)(H,39,40)/t24-/m0/s1", "smiles": "CCc1cc(C[C@H](NC(=O)C)C(=O)NCc2ccc(OC)cc2)ccc1N(C(=O)C(=O)O)c3ccccc3C(=O)O"}, {"compound_id": 3234151, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL (2R,5R)-5-HYDROXY-1,3-OXATHIOLANE-2-CARBOXYLATE", "inchikey": "KXKDZLRTIFHOHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O4S/c1-8(2)10-5-4-9(3)6-11(10)17-13(16)14-18-12(15)7-19-14/h8-12,14-15H,4-7H2,1-3H3", "smiles": "CC(C)C1CCC(C)CC1OC(=O)C1OC(O)CS1"}, {"compound_id": 3220926, "pref_name": "2-CYCLOHEXYL-2-PHENYLACETONITRILE", "inchikey": "ZHOOOLQOWQVYOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2", "smiles": "N#CC(=C1CCCCC1)c1ccccc1"}, {"compound_id": 2324431, "pref_name": "COPANLISIB", "inchikey": "PZBCKZWLPGJMAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)", "smiles": "COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21"}, {"compound_id": 3436663, "pref_name": "11-CHLORO-3-METHYL-3H-IMIDAZO[4,5-A]ACRIDINE", "inchikey": "KWKWOCBVTCCTGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClN3/c1-19-8-17-15-12(19)7-6-11-13(15)14(16)9-4-2-3-5-10(9)18-11/h2-8H,1H3", "smiles": "Cn1cnc2c1ccc3nc4ccccc4c(Cl)c23"}, {"compound_id": 3206598, "pref_name": "DL-HOMATROPINE", "inchikey": "ZTVIKZXZYLEVOL-MCOXGKPRSA-N", "inchi": "InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?", "smiles": "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)C1=CC=CC=C1"}, {"compound_id": 3238803, "pref_name": "2-(HYDROXYMETHYL)MENTHOL", "inchikey": "UCRUTNJGISGZMY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-7(2)9-5-4-8(3)10(6-12)11(9)13/h7-13H,4-6H2,1-3H3", "smiles": "OCC1C(O)C(CCC1C)C(C)C"}, {"compound_id": 3253569, "pref_name": "BENZYL [S-(R*,R*)]-[1-[[(2,5-DIOXOPYRROLIDIN-1-YL)OXY]CARBONYL]-2-METHYLBUTYL]CARBAMATE", "inchikey": "XQPVVBMUTQVELT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22N2O6/c1-3-12(2)16(17(23)26-20-14(21)9-10-15(20)22)19-18(24)25-11-13-7-5-4-6-8-13/h4-8,12,16H,3,9-11H2,1-2H3,(H,19,24)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)ON2C(=O)CCC2=O)C(C)CC"}, {"compound_id": 3442720, "pref_name": "6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-1-(4-BROMOBENZYL)-3-(4-CHLORO-3-METHYLPHENYL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "HJKPIOYMHJPSSW-ZVGZIQSMSA-N", "inchi": "InChI=1S/C32H32BrClN2O6/c1-19-15-23(13-14-24(19)34)36-26(37)16-25(35(31(36)38)17-20-9-11-22(33)12-10-20)27-28(39-18-21-7-5-4-6-8-21)29-30(40-27)42-32(2,3)41-29/h4-15,25,27-30H,16-18H2,1-3H3/t25?,27-,28+,29-,30-/m1/s1", "smiles": "Cc1cc(ccc1Cl)N2C(=O)CC([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc5ccccc5)N(Cc6ccc(Br)cc6)C2=O"}, {"compound_id": 3217059, "pref_name": "2-BROMO-5-FLUOROANILINE", "inchikey": "FWTXFEKVHSFTDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrFN/c7-5-2-1-4(8)3-6(5)9/h1-3H,9H2", "smiles": "Nc1cc(F)ccc1Br"}, {"compound_id": 3428551, "pref_name": "5-(2-CHLORO-BENZYL)-7-ETHYL-4,4-DIOXO-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "JYGVCYDNTACEGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O3S2/c1-2-16-12-8-21-9-13(12)22(19,20)17(14(16)18)7-10-5-3-4-6-11(10)15/h3-6,8-9H,2,7H2,1H3", "smiles": "CCN1C(=O)N(Cc2ccccc2Cl)S(=O)(=O)c3cscc13"}, {"compound_id": 3440864, "pref_name": "[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YL-PROPYL]ALLYLAMINE", "inchikey": "PPRLJIWAZGQDPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16Cl2N4/c1-2-5-17-7-11(8-20-10-18-9-19-20)13-4-3-12(15)6-14(13)16/h2-4,6,9-11,17H,1,5,7-8H2", "smiles": "Clc1ccc(C(CNCC=C)Cn2cncn2)c(Cl)c1"}, {"compound_id": 3236221, "pref_name": "PHENARSAZINE OXIDE", "inchikey": "SDMIOFRAYIQSKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18As2N2O/c1-5-13-21-17(9-1)25(18-10-2-6-14-22(18)27-21)29-26-19-11-3-7-15-23(19)28-24-16-8-4-12-20(24)26/h1-16,27-28H", "smiles": "N1c2ccccc2[As](O[As]3c4ccccc4Nc5ccccc35)c6ccccc16"}, {"compound_id": 3441462, "pref_name": "1-(2-CHLORO-5-THIAZOMETHYL)-5-(1,3-DIETHOXYCARBONYL-2-PROPYL)-1,3,5-HEXAHYDROTRIAZINE-2-N-NITROIMINE", "inchikey": "GAAFIVDSBMZLIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN6O6S/c1-3-28-13(24)5-11(6-14(25)29-4-2)22-9-19-16(20-23(26)27)21(10-22)8-12-7-18-15(17)30-12/h7,11H,3-6,8-10H2,1-2H3,(H,19,20)", "smiles": "CCOC(=O)CC(CC(=O)OCC)N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2cnc(Cl)s2)C1"}, {"compound_id": 3432202, "pref_name": "2-(3-(4-FLUOROPHENYL)-4,5-DIHYDROISOXAZOL-5-YL)-5-PHENYL-1,3,4-OXADIAZOLE ", "inchikey": "QPNIBHGQYHPDPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12FN3O2/c18-13-8-6-11(7-9-13)14-10-15(23-21-14)17-20-19-16(22-17)12-4-2-1-3-5-12/h1-9,15H,10H2", "smiles": "Fc1ccc(cc1)C2=NOC(C2)c3oc(nn3)c4ccccc4"}, {"compound_id": 3242708, "pref_name": "1-PROPANETHIOL, 2-METHYL-", "inchikey": "BDFAOUQQXJIZDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3", "smiles": "CC(C)CS"}, {"compound_id": 3460322, "pref_name": "1-(3-CHLORO-2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXOAZETIDIN-1-YL)-3-(2-OXO-2-(10H-PHENOTHIAZIN-10-YL)ETHYL)UREA", "inchikey": "MJZKXVWWMUBNQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21ClN4O5S/c1-35-18-12-14(10-11-17(18)31)23-22(26)24(33)30(23)28-25(34)27-13-21(32)29-15-6-2-4-8-19(15)36-20-9-5-3-7-16(20)29/h2-12,22-23,31H,13H2,1H3,(H2,27,28,34)", "smiles": "COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35"}, {"compound_id": 2126863, "pref_name": "GLUTAMIC ACID", "inchikey": "WHUUTDBJXJRKMK-VKHMYHEASA-N", "inchi": "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1", "smiles": "N[C@@H](CCC(=O)O)C(=O)O"}, {"compound_id": 3451091, "pref_name": "4-(4-TERT-BUTYLPHENOXY)-N-(2,5-DIMETHOXYBENZYL)BENZAMIDE", "inchikey": "UCZHSBFNNOJRRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29NO4/c1-26(2,3)20-8-12-22(13-9-20)31-21-10-6-18(7-11-21)25(28)27-17-19-16-23(29-4)14-15-24(19)30-5/h6-16H,17H2,1-5H3,(H,27,28)", "smiles": "COc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccc(cc3)C(C)(C)C)cc2)c1"}, {"compound_id": 3427958, "pref_name": "N-HYDROXY-8-OXO-8-PHENYLOCTANAMIDE ", "inchikey": "DPHGSTLAQCKOFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO3/c16-13(12-8-4-3-5-9-12)10-6-1-2-7-11-14(17)15-18/h3-5,8-9,18H,1-2,6-7,10-11H2,(H,15,17)", "smiles": "ONC(=O)CCCCCCC(=O)c1ccccc1"}, {"compound_id": 3258653, "pref_name": "1,1-BIS(ALLYLOXY)OCTANE", "inchikey": "GPLKLPLXSJSSJE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-4-7-8-9-10-11-14(15-12-5-2)16-13-6-3/h5-6,14H,2-4,7-13H2,1H3", "smiles": "O(CC=C)C(OCC=C)CCCCCCC"}, {"compound_id": 3432411, "pref_name": "2-(1,3-DIOXOISOINDOLIN-2-YL)-N-PHENYLPROPANAMIDE ", "inchikey": "RBCOVOLNUPUKIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O3/c1-11(15(20)18-12-7-3-2-4-8-12)19-16(21)13-9-5-6-10-14(13)17(19)22/h2-11H,1H3,(H,18,20)", "smiles": "CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3ccccc3"}, {"compound_id": 3259725, "pref_name": "4-(4,6,8-TRIMETHYLNONAN-2-YL)PHENOL", "inchikey": "KQXPSMKJRRCWGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O/c1-13(2)10-14(3)11-15(4)12-16(5)17-6-8-18(19)9-7-17/h6-9,13-16,19H,10-12H2,1-5H3", "smiles": "CC(C)CC(C)CC(C)CC(C)c1ccc(O)cc1"}, {"compound_id": 3207770, "pref_name": "8-CHLORO-5,6-DIHYDRO-11H-BENZO(5,6)CYCLOHEPTA(1,2-B)PYRIDIN-11-ONE", "inchikey": "WMQNOYVVLMIZDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO/c15-11-5-6-12-10(8-11)4-3-9-2-1-7-16-13(9)14(12)17/h1-2,5-8H,3-4H2", "smiles": "Clc1ccc2c(CCc3cccnc3C2=O)c1"}, {"compound_id": 2320867, "pref_name": "BETHANIDINE", "inchikey": "NIVZHWNOUVJHKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)", "smiles": "C/N=C(\\NC)NCc1ccccc1"}, {"compound_id": 3460503, "pref_name": "2-METHOXY-5-(5'-7'-DIMETHOXY-4-OXOCHROMAN-2-YL)PHENYLPHENYLCARBAMATE", "inchikey": "HUGYLCULTMLGSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23NO7/c1-29-17-12-22(31-3)24-18(27)14-20(32-23(24)13-17)15-9-10-19(30-2)21(11-15)33-25(28)26-16-7-5-4-6-8-16/h4-13,20H,14H2,1-3H3,(H,26,28)", "smiles": "COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccc(OC)c(OC(=O)Nc4ccccc4)c3"}, {"compound_id": 3431113, "pref_name": "3-BUTYL-9H-PYRIDO[3,4-B]INDOLE", "inchikey": "JRGOZUPASNAZDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2/c1-2-3-6-11-9-13-12-7-4-5-8-14(12)17-15(13)10-16-11/h4-5,7-10,17H,2-3,6H2,1H3", "smiles": "CCCCc1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3435944, "pref_name": "4-[3-PHENYL-4-(2-THIENYL)-6-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "FJNQUBJTKMRNJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15F3N4O2S2/c24-23(25,26)19-13-17(18-7-4-12-33-18)20-21(14-5-2-1-3-6-14)29-30(22(20)28-19)15-8-10-16(11-9-15)34(27,31)32/h1-13H,(H2,27,31,32)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccccc3)c4c(cc(nc24)C(F)(F)F)c5cccs5"}, {"compound_id": 3436883, "pref_name": "5-ACETYL-5A,6,7,8,9,10-HEXAHYDROAZEPINO[2,1-B]QUINAZOLINE-12(5H)-ONE", "inchikey": "CUWPOSLCYPHVMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O2/c1-11(18)17-13-8-5-4-7-12(13)15(19)16-10-6-2-3-9-14(16)17/h4-5,7-8,14H,2-3,6,9-10H2,1H3", "smiles": "CC(=O)N1C2CCCCCN2C(=O)c3ccccc13"}, {"compound_id": 2324705, "pref_name": "ORELABRUTINIB", "inchikey": "MZPVEMOYADUARK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31)", "smiles": "C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1"}, {"compound_id": 3201359, "pref_name": "1-METHYL-2-PROPYLBENZENE", "inchikey": "YQZBFMJOASEONC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3", "smiles": "CCCc1ccccc1C"}, {"compound_id": 3443343, "pref_name": "1-[6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(4-METHOXYPHENYL)THIOUREA", "inchikey": "GOWGFCDLWHABNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19ClN4O4S/c1-32-14-6-4-13(5-7-14)26-23(33)27-22(31)17-12-28(9-10-29)20-15-3-2-8-25-19(15)18(24)11-16(20)21(17)30/h2-8,11-12,29H,9-10H2,1H3,(H2,26,27,31,33)", "smiles": "COc1ccc(NC(=S)NC(=O)C2=CN(CCO)c3c(cc(Cl)c4ncccc34)C2=O)cc1"}, {"compound_id": 3198433, "pref_name": "TSU-68 METABOLITE 3", "inchikey": "YEVBDKUJUCJAMN-ZSOIEALJSA-N", "inchi": "InChI=1S/C18H18N2O4/c1-9-12(5-6-17(22)23)10(2)19-15(9)8-14-13-4-3-11(21)7-16(13)20-18(14)24/h3-4,7-8,19,21H,5-6H2,1-2H3,(H,20,24)(H,22,23)/b14-8-", "smiles": "Cc1c(CCC(=O)O)c(C)[nH]c1/C=C1/c2ccc(cc2N=C1O)O"}, {"compound_id": 2127897, "pref_name": "PRASUGREL", "inchikey": "DTGLZDAWLRGWQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3", "smiles": "CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2"}, {"compound_id": 3437923, "pref_name": "N-(2,5-DIETHOXYPHENYLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "LJYVWEQFCQGURN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O3S/c1-4-17-10-6-7-12(18-5-2)11(8-10)15-13(19)14-9(3)16/h6-8H,4-5H2,1-3H3,(H2,14,15,16,19)", "smiles": "CCOc1ccc(OCC)c(NC(=S)NC(=O)C)c1"}, {"compound_id": 3234000, "pref_name": "1,3,5-TRIHEPTYLHEXAHYDRO-1,3,5-TRIAZINE", "inchikey": "MRRLWMPJSDXXFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51N3/c1-4-7-10-13-16-19-25-22-26(20-17-14-11-8-5-2)24-27(23-25)21-18-15-12-9-6-3/h4-24H2,1-3H3", "smiles": "CCCCCCCN1CN(CCCCCCC)CN(CCCCCCC)C1"}, {"compound_id": 2128202, "pref_name": "SILVER NITRATE", "inchikey": "SQGYOTSLMSWVJD-UHFFFAOYSA-N", "inchi": "InChI=1S/Ag.NO3/c;2-1(3)4/q+1;-1", "smiles": "O=[N+]([O-])[O-].[Ag+]"}, {"compound_id": 3459622, "pref_name": "2-AMINO-4-[2-(4-FLUOROPHENOXY)QUINOLIN-3-YL]-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "LKJWEHAIQAZPDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N3O4/c1-15-6-11-21-16(12-15)13-19(27(30-21)33-18-9-7-17(32-2)8-10-18)24-20(14-28)26(29)34-23-5-3-4-22(31)25(23)24/h6-13,24H,3-5,29H2,1-2H3", "smiles": "COc1ccc(Oc2nc3ccc(C)cc3cc2C4C(=C(N)OC5=C4C(=O)CCC5)C#N)cc1"}, {"compound_id": 3203040, "pref_name": "3-METHYL-4-PHENYL-2-BUTANOL", "inchikey": "VSIXJPFQJMODCS-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H16O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-/m0/s1", "smiles": "CC(O)C(C)Cc1ccccc1"}, {"compound_id": 3236185, "pref_name": "PROPANOIC ACID, 2-METHYL-, CYCLOHEXYL ESTER", "inchikey": "IYYXBWAISHVFEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3", "smiles": "CC(C)C(=O)OC1CCCCC1"}, {"compound_id": 3233272, "pref_name": "4-METHOXYSALICYLIC ACID", "inchikey": "MRIXVKKOHPQOFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)", "smiles": "COC1=CC(=C(C=C1)C(=O)O)O"}, {"compound_id": 3203701, "pref_name": "TETRABROMOBISPHENOL S BISMETHYL ETHER", "inchikey": "MVCCPHIOCLZPGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Br4O4S/c1-21-13-9(15)3-7(4-10(13)16)23(19,20)8-5-11(17)14(22-2)12(18)6-8/h3-6H,1-2H3", "smiles": "COc1c(Br)cc(cc1Br)S(=O)(=O)c1cc(Br)c(OC)c(Br)c1"}, {"compound_id": 3454692, "pref_name": "(E)-2-(2-((BIPHENYL-4-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "HVBXQQUPTDCUPZ-YYDJUVGSSA-N", "inchi": "InChI=1S/C23H22N2O3/c1-24-23(26)22(25-27-2)21-11-7-6-10-19(21)16-28-20-14-12-18(13-15-20)17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,24,26)/b25-22+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(cc2)c3ccccc3"}, {"compound_id": 3446508, "pref_name": "NERYL ACETATE", "inchikey": "HIGQPQRQIQDZMP-FLIBITNWSA-N", "inchi": "InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-", "smiles": "CC(=CCC\\C(=C/COC(=O)C)\\C)C"}, {"compound_id": 2123277, "pref_name": "CALCIUM ACETATE", "inchikey": "VSGNNIFQASZAOI-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2", "smiles": "CC(=O)[O-].CC(=O)[O-].[Ca+2]"}, {"compound_id": 3231558, "pref_name": "[D-ASP\u00b3,ADMADDA5]MC\u2010HPHR", "inchikey": "ODKCYVGYQFUVCB-ISQUMXADSA-N", "inchi": "InChI=1S/C53H72N10O13/c1-30(27-31(2)43(76-35(6)64)28-37-17-12-9-13-18-37)20-22-38-32(3)46(67)61-41(51(72)73)24-25-45(66)63(7)34(5)48(69)57-33(4)47(68)60-40(23-21-36-15-10-8-11-16-36)50(71)62-42(52(74)75)29-44(65)58-39(49(70)59-38)19-14-26-56-53(54)55/h8-13,15-18,20,22,27,31-33,38-43H,5,14,19,21,23-26,28-29H2,1-4,6-7H3,(H,57,69)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b22-20+,30-27+/t31-,32-,33+,38-,39-,40-,41+,42+,43-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC(C)=O)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=CC=C3)=O)=O)=O)=O"}, {"compound_id": 3210395, "pref_name": "SULFAMETROLE", "inchikey": "IZOYMGQQVNAMHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13)", "smiles": "COc1nsnc1NS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3454553, "pref_name": "2-(6-(2-CHLORO-6-FLUORO-4-(TRIFLUOROMETHYL)PHENOXY)-1H-BENZO[D][1,2,3]TRIAZOL-1-YL)PROPANAMIDE", "inchikey": "OECHUCAIFWMWTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClF4N4O2/c1-7(15(22)26)25-13-6-9(2-3-12(13)23-24-25)27-14-10(17)4-8(5-11(14)18)16(19,20)21/h2-7H,1H3,(H2,22,26)", "smiles": "CC(C(=O)N)n1nnc2ccc(Oc3c(F)cc(cc3Cl)C(F)(F)F)cc12"}, {"compound_id": 3234510, "pref_name": "PERATIZOLE", "inchikey": "HGUWSZPRJQTWJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N4S2/c1-13-12-22-17(18-13)21-10-8-20(9-11-21)7-5-4-6-16-14(2)19-15(3)23-16/h12H,4-11H2,1-3H3", "smiles": "Cc1sc(CCCCN2CCN(CC2)c3scc(C)n3)c(C)n1"}, {"compound_id": 3261338, "pref_name": "HEXADECANOIC ACID, DODECYL ESTER", "inchikey": "GULIJHQUYGTWSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h3-27H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC"}, {"compound_id": 3202552, "pref_name": "2H-PYRAN, 3,6-DIHYDRO-4,6-DIMETHYL-2-PHENYL-", "inchikey": "SQVJYNSGAXORSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O/c1-10-8-11(2)14-13(9-10)12-6-4-3-5-7-12/h3-8,11,13H,9H2,1-2H3", "smiles": "CC1OC(CC(=C1)C)c2ccccc2"}, {"compound_id": 3260668, "pref_name": "3-CHLORO-4-BENZOYLOXYPHENYLACETIC ACID", "inchikey": "DFHBBMJTBBLQSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClO3/c16-13-8-12(9-15(17)18)6-7-14(13)19-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)", "smiles": "OC(=O)Cc1cc(Cl)c(OCc2ccccc2)cc1"}, {"compound_id": 2321677, "pref_name": "SOFPIRONIUM BROMIDE", "inchikey": "FIAFMTCUJCWADZ-JOFREBOKSA-M", "inchi": "InChI=1S/C22H32NO5.BrH/c1-3-27-20(24)16-23(2)14-13-19(15-23)28-21(25)22(26,18-11-7-8-12-18)17-9-5-4-6-10-17;/h4-6,9-10,18-19,26H,3,7-8,11-16H2,1-2H3;1H/q+1;/p-1/t19-,22+,23?;/m1./s1", "smiles": "CCOC(=O)C[N+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.[Br-]"}, {"compound_id": 3454448, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-2,3-DIMETHYLBUTANAMIDE", "inchikey": "PDJMWCBBXJCKIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN2O/c1-10(2)15(4,9-17)14(19)18-11(3)12-5-7-13(16)8-6-12/h5-8,10-11H,1-4H3,(H,18,19)", "smiles": "CC(C)C(C)(C#N)C(=O)NC(C)c1ccc(Cl)cc1"}, {"compound_id": 3435023, "pref_name": "N5-BENZYL-N4-BUTYL-3-((4-CHLOROPHENYLSULFONYL)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "LYSVUBQALCIXFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24ClN3O5S/c1-2-3-13-25-22(28)20-19(15-33(30,31)18-11-9-17(24)10-12-18)27-32-21(20)23(29)26-14-16-7-5-4-6-8-16/h4-12H,2-3,13-15H2,1H3,(H,25,28)(H,26,29)", "smiles": "CCCCNC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3450671, "pref_name": "1-(3-CHLOROPHENOXY)BUTAN-2-YL BENZYL(ETHYL)CARBAMATE", "inchikey": "DAAPAOPGQXIBAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClNO3/c1-3-18(15-24-19-12-8-11-17(21)13-19)25-20(23)22(4-2)14-16-9-6-5-7-10-16/h5-13,18H,3-4,14-15H2,1-2H3", "smiles": "CCC(COc1cccc(Cl)c1)OC(=O)N(CC)Cc2ccccc2"}, {"compound_id": 3444393, "pref_name": "4,4'-((2S,3R,4S,5S)-3,4-DIMETHYLTETRAHYDROFURAN-2,5-DIYL)BIS(2-METHOXYPHENOL)", "inchikey": "GMXMKSFJQLFOSO-YLYZPZNOSA-N", "inchi": "InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20-/m0/s1", "smiles": "COc1cc(ccc1O)[C@H]2O[C@@H]([C@@H](C)[C@H]2C)c3ccc(O)c(OC)c3"}, {"compound_id": 2321908, "pref_name": "RETASPIMYCIN HYDROCHLORIDE", "inchikey": "OIRUWDYJGMHDHJ-AFXVCOSJSA-N", "inchi": "InChI=1S/C31H45N3O8.ClH/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35;/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1H/b11-9-,18-10+,20-15+;/t17-,19+,24+,25+,27-,29+;/m1./s1", "smiles": "C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\\C=C(/C)C(=O)N2.Cl"}, {"compound_id": 3203334, "pref_name": "6-((1H-1,2,4-TRIAZOL-3-YL)METHOXY)-7-TERT-BUTYL-3-(2-FLUOROPHENYL)-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE", "inchikey": "GRECTROMILPREZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18FN7O/c1-18(2,3)12-8-15-23-24-16(11-6-4-5-7-13(11)19)26(15)25-17(12)27-9-14-20-10-21-22-14/h4-8,10H,9H2,1-3H3,(H,20,21,22)", "smiles": "CC(C)(C)c1cc2nnc(c3ccccc3F)n2nc1OCc1nc[nH]n1"}, {"compound_id": 3439470, "pref_name": "1-(4-FLUOROPHENYL)-4-[3-(4-METHOXYPHENYL)-1-PHENYL-1HPYRAZOL-4-YL]-7,7-DIMETHYL-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "BEWVGHWKKKIDRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H30FN3O3/c1-33(2)18-28-31(29(38)19-33)26(17-30(39)37(28)24-13-11-22(34)12-14-24)27-20-36(23-7-5-4-6-8-23)35-32(27)21-9-15-25(40-3)16-10-21/h4-16,20,26H,17-19H2,1-3H3", "smiles": "COc1ccc(cc1)c2nn(cc2C3CC(=O)N(C4=C3C(=O)CC(C)(C)C4)c5ccc(F)cc5)c6ccccc6"}, {"compound_id": 3242501, "pref_name": "ALILUSEM", "inchikey": "QQCSUWGQBREWRO-XDJHFCHBSA-N", "inchi": "InChI=1S/C17H15ClN2O5S/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20/h2-7,10H,8-9H2,1H3,(H,22,23,24)/b19-15+", "smiles": "Cc1ccccc1C(=O)N1CC/C(=NOS(=O)(=O)O)/c2ccc(cc12)Cl"}, {"compound_id": 3226073, "pref_name": "2-NITROBENZAMIDE", "inchikey": "KLGQWSOYKYFBTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H,(H2,8,10)", "smiles": "NC(=O)C1=C(C=CC=C1)[N+]([O-])=O"}, {"compound_id": 3194170, "pref_name": "HEXYL HYDROGEN MALEATE", "inchikey": "RNERBJNDXXEXTK-SREVYHEPSA-N", "inchi": "InChI=1/C10H16O4/c1-2-3-4-5-8-14-10(13)7-6-9(11)12/h6-7H,2-5,8H2,1H3,(H,11,12)", "smiles": "O=C(O)C=CC(=O)OCCCCCC"}, {"compound_id": 3198022, "pref_name": "LEVCROMAKALIM", "inchikey": "TVZCRIROJQEVOT-CABCVRRESA-N", "inchi": "InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1", "smiles": "CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N3CCCC3=O)C#N"}, {"compound_id": 3230550, "pref_name": "2-(4-CHLOROBUTOXY)TETRAHYDRO-2H-PYRAN", "inchikey": "SZZINZURZKQZLG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17ClO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9H,1-8H2", "smiles": "ClCCCCOC1OCCCC1"}, {"compound_id": 3224984, "pref_name": "2-ACETYLAMINO-5-MERCAPTO-1,3,4-THIADIAZOLE", "inchikey": "DWSMAMSVZRCQMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3OS2/c1-2(8)5-3-6-7-4(9)10-3/h1H3,(H,7,9)(H,5,6,8)", "smiles": "CC(=O)Nc1n[nH]c(=S)s1"}, {"compound_id": 3214801, "pref_name": "BENZOSELENAZOLE, 2,5-DIMETHYL-", "inchikey": "QOCDXWOQEUNOQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NSe/c1-6-4-3-5-8-9(6)10-7(2)11-8/h3-5H,1-2H3", "smiles": "Cc1nc2c([se]1)cccc2C"}, {"compound_id": 3439998, "pref_name": "4-METHYL-N-[4-(4-NITRO-BENZYLOXY)-PHENYL]-BENZENESULFONAMIDE", "inchikey": "HYBWOUSUSMEXJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O5S/c1-15-2-12-20(13-3-15)28(25,26)21-17-6-10-19(11-7-17)27-14-16-4-8-18(9-5-16)22(23)24/h2-13,21H,14H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(OCc3ccc(cc3)[N+](=O)[O-])cc2"}, {"compound_id": 3209203, "pref_name": "HENTRIACONTAFLUOROPENTADECYL IODIDE", "inchikey": "SVOCBPYVHOTFRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15F31I/c16-1(17,2(18,19)4(22,23)6(26,27)8(30,31)10(34,35)12(38,39)14(42,43)44)3(20,21)5(24,25)7(28,29)9(32,33)11(36,37)13(40,41)15(45,46)47", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I"}, {"compound_id": 3213695, "pref_name": "SOLVENT BLUE 70", "inchikey": "WTIFIAZWCCBCGE-FTWQFJAYSA-N", "inchi": "InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5+,6-,9-/m1/s1", "smiles": "C1=NC2=C(N1[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)OP(=O)(O)O)N=C(NC2=O)N"}, {"compound_id": 3193544, "pref_name": "DIETHYL (((3-(4-PYRIDYL)PHENYL)AMINO)METHYLENE)MALONATE", "inchikey": "YCVBJXPHYHMMRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4/c1-3-24-18(22)17(19(23)25-4-2)13-21-16-7-5-6-15(12-16)14-8-10-20-11-9-14/h5-13,21H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(=CNc1cc(ccc1)c1ccncc1)C(=O)OCC"}, {"compound_id": 3224028, "pref_name": "3-HYDROXY-4-[[2-(METHOXYCARBONYL)PHENYL]AZO]-2-NAPHTHOIC ACID", "inchikey": "NFXGRIHAQBMNIW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H14N2O5/c1-26-19(25)13-8-4-5-9-15(13)20-21-16-12-7-3-2-6-11(12)10-14(17(16)22)18(23)24/h2-10,22H,1H3,(H,23,24)", "smiles": "O=C(O)C1=CC=2C=CC=CC2C(N=NC=3C=CC=CC3C(=O)OC)=C1O"}, {"compound_id": 3234382, "pref_name": "N-[2-[(4-CHLOROPHENYL)METHYLAMINO]ETHYL]BENZAMIDE", "inchikey": "ODAVENSIVQSUOM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17ClN2O/c17-15-8-6-13(7-9-15)12-18-10-11-19-16(20)14-4-2-1-3-5-14/h1-9,18H,10-12H2,(H,19,20)", "smiles": "O=C(NCCNCC1=CC=C(Cl)C=C1)C=2C=CC=CC2"}, {"compound_id": 3217144, "pref_name": "BENZOIC ACID, HEXADECYL ESTER", "inchikey": "RAMRROOXFMYSNA-UHFFFAOYSA-N", "smiles": "O=C(OCCCCCCCCCCCCCCCC)C1=CC=CC=C1"}, {"compound_id": 3257248, "pref_name": "TRIFLUOROMETHANESULPHONYL FLUORIDE", "inchikey": "SLVAEVYIJHDKRO-UHFFFAOYSA-N", "inchi": "InChI=1/CF4O2S/c2-1(3,4)8(5,6)7", "smiles": "O=S(=O)(F)C(F)(F)F"}, {"compound_id": 3201340, "pref_name": "TIGLYLPSEUDOTROPINE", "inchikey": "UVHGSMZRSVGWDJ-WJKWMCMVSA-N", "inchi": "InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12-", "smiles": "O=C(OC1CC2N(C)C(CC2)C1)C(=CC)C"}, {"compound_id": 3229932, "pref_name": "3(2H)-BENZOXAZOLEPROPANESULFONIC ACID, 2-[3-[3-[1,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULFOPHENYL)-4H-PYRAZOL-4-YLIDENE]-5,5-DIMETHYL-1-CYCLOHEXEN-1-YL]-2-PROPENYLIDENE]-", "inchikey": "JEBBXXFVVHQLAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H33N3O8S2/c1-21-29(30(35)34(32-21)24-12-14-25(15-13-24)44(39,40)41)23-18-22(19-31(2,3)20-23)8-6-11-28-33(16-7-17-43(36,37)38)26-9-4-5-10-27(26)42-28/h4-6,8-15,18H,7,16-17,19-20H2,1-3H3,(H,36,37,38)(H,39,40,41)/b8-6+,28-11-,29-23-", "smiles": "CC1=NN(C(=O)/C/1=C/1CC(C)(C)CC(=C1)/C=C/C=c/1oc2c(cccc2)n1CCCS(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3256039, "pref_name": "GLYCYLGLUTAMINE", "inchikey": "PNMUAGGSDZXTHX-BYPYZUCNSA-N", "inchi": "InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1", "smiles": "NCC(=O)N[C@@H](CCC(N)=O)C(O)=O"}, {"compound_id": 3234821, "pref_name": "3-BROMOPHENYLSUCCINIMIDE", "inchikey": "UTVDIOAGFGTMTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrNO2/c11-7-3-1-2-6(4-7)8-5-9(13)12-10(8)14/h1-4,8H,5H2,(H,12,13,14)", "smiles": "Brc1cccc(c1)C2CC(=O)NC2=O"}, {"compound_id": 3439615, "pref_name": "1,1'-(1,4-PHENYLENE)BIS(3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE)", "inchikey": "IIDLZLHLZYCRQC-KGMKFKQSSA-N", "inchi": "InChI=1S/C25H20O5/c1-29-22-12-2-18(3-13-22)6-16-24(26)20-8-10-21(11-9-20)25(27)17-7-19-4-14-23(30-28)15-5-19/h2-17,28H,1H3/b16-6+,17-7+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)C(=O)\\C=C\\c3ccc(OO)cc3)cc1"}, {"compound_id": 3460542, "pref_name": "N-(3-METHYLPHENYL)-2-[(2-OXO-3-METHYL-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "KHSUVHMDJMCKRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N5O2S/c1-12-6-5-7-14(10-12)21-17(26)11-28-20-22-16-9-4-3-8-15(16)18-23-19(27)13(2)24-25(18)20/h3-10H,11H2,1-2H3,(H,21,26)", "smiles": "CC1=NN2C(=Nc3ccccc3C2=NC1=O)SCC(=O)Nc4cccc(C)c4"}, {"compound_id": 3207409, "pref_name": "TETRASODIUM 2-[[4-[[4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-5-SULPHONATO-1-NAPHTHYL]AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]BENZENE-1,4-DISULPHONATE", "inchikey": "SKGZHFQLKYFSHX-UHFFFAOYSA-J", "inchi": "InChI=1/C29H20ClN9O12S4.4Na/c30-27-33-28(31)35-29(34-27)32-22-10-9-20(17-2-1-3-25(26(17)22)55(49,50)51)37-36-19-7-8-21(18-12-14(52(40,41)42)4-6-16(18)19)38-39-23-13-15(53(43,44)45)5-11-24(23)54(46,47)48;;;;/h1-13H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H3,31,32,33,34,35);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=CC=C(N=NC=3C=CC(NC=4N=C(Cl)N=C(N4)N)=C5C3C=CC=C5S(=O)(=O)[O-])C=6C=CC(=CC26)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-]"}, {"compound_id": 3222959, "pref_name": "POTASSIUM 3-PHENOXYPROPANESULPHONATE", "inchikey": "HIVPWMQCQFOPNJ-UHFFFAOYSA-M", "inchi": "InChI=1/C9H12O4S.K/c10-14(11,12)8-4-7-13-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,10,11,12);/q;+1/p-1", "smiles": "[K+].O=S(=O)([O-])CCCOC=1C=CC=CC1"}, {"compound_id": 3209196, "pref_name": "BENZOIC ACID, 2-(DIMETHYLAMINO)ETHYL ESTER", "inchikey": "KJSGODDTWRXQRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-12(2)8-9-14-11(13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3", "smiles": "CN(C)CCOC(=O)c1ccccc1"}, {"compound_id": 3197161, "pref_name": "4,6-DINONYL-O-CRESOL", "inchikey": "SGHSRBYSXCNJLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H44O/c1-4-6-8-10-12-14-16-18-23-20-22(3)25(26)24(21-23)19-17-15-13-11-9-7-5-2/h20-21,26H,4-19H2,1-3H3", "smiles": "CCCCCCCCCc1cc(CCCCCCCCC)c(O)c(C)c1"}, {"compound_id": 3239378, "pref_name": "NOCODAZOLE", "inchikey": "KYRVNWMVYQXFEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)", "smiles": "COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1cccs1"}, {"compound_id": 3253045, "pref_name": "NITHIAMIDE", "inchikey": "UJRRDDHEMZLWFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N3O3S/c1-3(9)7-5-6-2-4(12-5)8(10)11/h2H,1H3,(H,6,7,9)", "smiles": "CC(=O)Nc1ncc(s1)[N+](=O)[O-]"}, {"compound_id": 3201538, "pref_name": "2,2,3-TRIMETHYLBUTYRIC ACID", "inchikey": "MLFLWIBXZIPYEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-5(2)7(3,4)6(8)9/h5H,1-4H3,(H,8,9)", "smiles": "CC(C)C(C)(C)C(=O)O"}, {"compound_id": 3434145, "pref_name": "(S)-1-(3-(4-METHOXYPHENYL)PENTYL)-1H-1,2,4-TRIAZOLE ", "inchikey": "XTFHBRLCGCCBDB-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H19N3O/c1-3-12(8-9-17-11-15-10-16-17)13-4-6-14(18-2)7-5-13/h4-7,10-12H,3,8-9H2,1-2H3/t12-/m0/s1", "smiles": "CC[C@@H](CCn1cncn1)c2ccc(OC)cc2"}, {"compound_id": 3232952, "pref_name": "BENZENEPROPANAL, 4-(1-METHYLETHYL)-", "inchikey": "RLEFOSDUWZYGOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5-10H,3-4H2,1-2H3", "smiles": "CC(C)c1ccc(CCC=O)cc1"}, {"compound_id": 3456299, "pref_name": "2-(2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)ACETAMIDOOXY)ACETIC ACID", "inchikey": "VOSFNHHMWBOBSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2N2O6/c16-9-5-12(17)15(18-6-9)25-11-3-1-10(2-4-11)23-7-13(20)19-24-8-14(21)22/h1-6H,7-8H2,(H,19,20)(H,21,22)", "smiles": "OC(=O)CONC(=O)COc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 3210106, "pref_name": "BENZYL L-HISTIDINATE DIHYDROCHLORIDE", "inchikey": "LVHZJHMSLQLNRA-LTCKWSDVSA-N", "inchi": "InChI=1S/C13H15N3O2/c14-12(6-11-7-15-9-16-11)13(17)18-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8,14H2,(H,15,16)/t12-/m0/s1", "smiles": "Cl.Cl.NC(Cc1cnc[nH]1)C(=O)OCc1ccccc1"}, {"compound_id": 3224739, "pref_name": "1-OXASPIRO[4.6]UNDECAN-2-ONE", "inchikey": "IRLOXNABJNDEKF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c11-9-5-8-10(12-9)6-3-1-2-4-7-10/h1-8H2", "smiles": "O=C1OC2(CC1)CCCCCC2"}, {"compound_id": 3230922, "pref_name": "6-AMINO-O-CRESOL", "inchikey": "ALQKEYVDQYGZDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,8H2,1H3", "smiles": "Cc1cccc(N)c1O"}, {"compound_id": 3216890, "pref_name": "PERFLUOROHEX-1-ENE", "inchikey": "RMHCWMIZBMGHKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12/c7-1(2(8)9)3(10,11)4(12,13)5(14,15)6(16,17)18", "smiles": "FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3122834, "pref_name": "CARVACROL", "inchikey": "RECUKUPTGUEGMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3", "smiles": "Cc1ccc(C(C)C)cc1O"}, {"compound_id": 3451320, "pref_name": "N'-(4-N,N-DIMETHYLAMINOBENZYLIDENE)-4-(1H-2,5-DIMETHYLPYRROL-1-YL)BENZOHYDRAZIDE", "inchikey": "HAXUMZADGPXFCP-HZHRSRAPSA-N", "inchi": "InChI=1S/C22H24N4O/c1-16-5-6-17(2)26(16)21-13-9-19(10-14-21)22(27)24-23-15-18-7-11-20(12-8-18)25(3)4/h5-15H,1-4H3,(H,24,27)/b23-15+", "smiles": "CN(C)c1ccc(\\C=N\\NC(=O)c2ccc(cc2)n3c(C)ccc3C)cc1"}, {"compound_id": 3440022, "pref_name": "2,2'-({5-[2-(4-CHLOROPHENYL)ETHENYL]-3-METHYL-1H-PYRROLE-2,4-DIYL}DICARBONYL)DIHYDRAZINECARBOTHIOAMIDE", "inchikey": "UKISQEDLWOPEPQ-QPJJXVBHSA-N", "inchi": "InChI=1S/C17H18ClN7O2S2/c1-8-12(14(26)22-24-16(19)28)11(7-4-9-2-5-10(18)6-3-9)21-13(8)15(27)23-25-17(20)29/h2-7,21H,1H3,(H,22,26)(H,23,27)(H3,19,24,28)(H3,20,25,29)/b7-4+", "smiles": "Cc1c([nH]c(\\C=C\\c2ccc(Cl)cc2)c1C(=O)NNC(=S)N)C(=O)NNC(=S)N"}, {"compound_id": 3439923, "pref_name": "TOLUENE-4-SULFONIC ACID 4-[BIS-(4-NITRO-BENZYL)-AMINO]-PHENYL ESTER", "inchikey": "JFXIRMVAMPSYMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N3O7S/c1-20-2-16-27(17-3-20)38(35,36)37-26-14-12-23(13-15-26)28(18-21-4-8-24(9-5-21)29(31)32)19-22-6-10-25(11-7-22)30(33)34/h2-17H,18-19H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N(Cc3ccc(cc3)[N+](=O)[O-])Cc4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3230625, "pref_name": "1H-PYRROLE-1-CARBOXAMIDE, 2,5-DIHYDRO-2,5-DIOXO- (9CI)", "inchikey": "BNPFHEFZJPVCCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2O3/c6-5(10)7-3(8)1-2-4(7)9/h1-2H,(H2,6,10)", "smiles": "NC(=O)N1C(=O)C=CC1=O"}, {"compound_id": 2321397, "pref_name": "CALCIUM PHOSPHATE, DIBASIC", "inchikey": "FUFJGUQYACFECW-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2", "smiles": "O=P([O-])([O-])O.[Ca+2]"}, {"compound_id": 3436721, "pref_name": "2-N-ETHOXYPHTHALIMIDO-3-(4-N,N-DIMETHYLBENZYLIDENE)-6,6-DIPHENYL-3,3A-DIHYDRO-2H-IMIDAZO [2,1-B]PYRAZOLO[3,4-D][1,3]THIAZOL-7(6H)-ONE", "inchikey": "CIFVINMKNZLHMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H30N6O4S/c1-39(2)26-19-17-23(18-20-26)29-30-31(38-40(29)21-22-46-42-32(43)27-15-9-10-16-28(27)33(42)44)41-34(45)36(37-35(41)47-30,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-20,29-30H,21-22H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2C3SC4=NC(C(=O)N4C3=NN2CCON5C(=O)c6ccccc6C5=O)(c7ccccc7)c8ccccc8"}, {"compound_id": 3431076, "pref_name": "(R)-4-(6-(1-HYDROXYPROPAN-2-YLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE", "inchikey": "WKYTULFBKFZAEJ-LLVKDONJSA-N", "inchi": "InChI=1S/C16H15N5O/c1-11(10-22)19-15-6-7-16-18-9-14(21(16)20-15)13-4-2-12(8-17)3-5-13/h2-7,9,11,22H,10H2,1H3,(H,19,20)/t11-/m1/s1", "smiles": "C[C@H](CO)Nc1ccc2ncc(c3ccc(cc3)C#N)n2n1"}, {"compound_id": 3448638, "pref_name": "N-PHENYL-4-(4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-CARBOXAMIDE", "inchikey": "VXDFUMSIKVDWJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N4O2S/c1-17-22(23(28-31-17)18-8-4-2-5-9-18)21-16-32-24(27-21)19-12-14-29(15-13-19)25(30)26-20-10-6-3-7-11-20/h2-11,16,19H,12-15H2,1H3,(H,26,30)", "smiles": "Cc1onc(c2ccccc2)c1c3csc(n3)C4CCN(CC4)C(=O)Nc5ccccc5"}, {"compound_id": 3226235, "pref_name": "TYRPHOSTIN", "inchikey": "GFNNBHLJANVSQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)", "smiles": "COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC"}, {"compound_id": 3432957, "pref_name": "2-[(CYCLOHEXYLIDENE)CYANOMETHYL]-5-CHLOROBENZOXAZOLE ", "inchikey": "YRHYJXLWAIYHRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2O/c16-11-6-7-14-13(8-11)18-15(19-14)12(9-17)10-4-2-1-3-5-10/h6-8H,1-5H2", "smiles": "Clc1ccc2oc(nc2c1)C(=C3CCCCC3)C#N"}, {"compound_id": 3242569, "pref_name": "S-(5-((ETHOXYCARBONYL)AMINO)-1,3,4-THIADIAZOL-2-YL) O-ETHYL THIOCARBONATE", "inchikey": "VHIGDMHBSGYTSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O4S2/c1-3-14-6(12)9-5-10-11-7(16-5)17-8(13)15-4-2/h3-4H2,1-2H3,(H,9,10,12)", "smiles": "CCOC(=O)Nc1nnc(SC(=O)OCC)s1"}, {"compound_id": 2320810, "pref_name": "NOVOBIOCIN", "inchikey": "YJQPYGGHQPGBLI-KGSXXDOSSA-N", "inchi": "InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1", "smiles": "CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C"}, {"compound_id": 3262315, "pref_name": "NAPAMEZOLE", "inchikey": "DZUCCHIIOCXBTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c1-2-4-13-7-11(5-6-12(13)3-1)8-14-9-15-10-16-14/h1-4,7,15H,5-6,8-10H2", "smiles": "C1NCC(=N1)CC2=Cc3ccccc3CC2"}, {"compound_id": 3235619, "pref_name": "CHARTREUSIN", "inchikey": "PONPPNYZKHNPKZ-RYBWXQSLSA-N", "inchi": "InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1", "smiles": "Cc1ccc2c3c1c(=O)oc4c3c(c(c5c4c(ccc5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O)O)c(=O)o2"}, {"compound_id": 3196470, "pref_name": "4-(2,4-DIMETHYL-3-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE", "inchikey": "RAGGPHXESKFCRO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-9-4-6-12(10(2)8-9)7-5-11(3)13/h5,7-8,10,12H,4,6H2,1-3H3", "smiles": "O=C(C=CC1CCC(=CC1C)C)C"}, {"compound_id": 3443335, "pref_name": "1-[6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(4-NITROPHENYL)THIOUREA", "inchikey": "ZICGYEZEKOUBFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N5O6S/c28-9-8-26-11-16(20(30)15-10-17(29)18-14(19(15)26)2-1-7-23-18)21(31)25-22(34)24-12-3-5-13(6-4-12)27(32)33/h1-7,10-11,28-29H,8-9H2,(H2,24,25,31,34)", "smiles": "OCCN1C=C(C(=O)NC(=S)Nc2ccc(cc2)[N+](=O)[O-])C(=O)c3cc(O)c4ncccc4c13"}, {"compound_id": 3249514, "pref_name": "CYCLOPROPYLBENZENE", "inchikey": "VFSFCYAQBIPUSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10/c1-2-4-8(5-3-1)9-6-7-9/h1-5,9H,6-7H2", "smiles": "C1CC1c1ccccc1"}, {"compound_id": 3248160, "pref_name": "TRIETHOXYPROPYLSILANE", "inchikey": "NBXZNTLFQLUFES-UHFFFAOYSA-N", "inchi": "InChI=1/C9H22O3Si/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-9H2,1-4H3", "smiles": "O(CC)[Si](OCC)(OCC)CCC"}, {"compound_id": 3245293, "pref_name": "ALTHIAZIDE", "inchikey": "VGLGVJVUHYTIIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)", "smiles": "NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl"}, {"compound_id": 2124804, "pref_name": "NOVOBIOCIN SODIUM", "inchikey": "WWPRGAYLRGSOSU-RNROJPEYSA-M", "inchi": "InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1/t23-,25+,26-,29-;/m1./s1", "smiles": "CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+]"}, {"compound_id": 3243542, "pref_name": "N,N'-BIS(DICHLOROACETYL)-1,8-OCTAMETHYLENEDIAMINE", "inchikey": "FAOMZVDZARKPFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)", "smiles": "ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl"}, {"compound_id": 3446608, "pref_name": "N-ACETYL-3-BUTYL-N-(4-(4-CYANOPHENOXY)BENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UOCTXYIHZQALSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N4O3/c1-4-5-6-21-15-24(28(3)27-21)25(31)29(18(2)30)17-20-9-13-23(14-10-20)32-22-11-7-19(16-26)8-12-22/h7-15H,4-6,17H2,1-3H3", "smiles": "CCCCc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C)n(C)n1"}, {"compound_id": 3241045, "pref_name": "(E)9-(2-PHENYLVINYL)ANTHRACENE", "inchikey": "HCSGQHDONHRJCM-UHFFFAOYSA-N", "inchi": "InChI=1/C22H16/c1-2-8-17(9-3-1)14-15-22-20-12-6-4-10-18(20)16-19-11-5-7-13-21(19)22/h1-16H", "smiles": "C=1C=CC(=CC1)C=CC=2C=3C=CC=CC3C=C4C=CC=CC42"}, {"compound_id": 3456260, "pref_name": "5-((2-ISOPROPYL-5-METHYLPHENOXY)METHYL)-2-(4-METHOXYPHENYL)-7H-[1,3,4]OXADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE", "inchikey": "MYIOICZXDBFIJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O3S/c1-13(2)17-10-5-14(3)11-18(17)28-12-19-23-21(30)24-22-26(19)25-20(29-22)15-6-8-16(27-4)9-7-15/h5-11,13H,12H2,1-4H3", "smiles": "COc1ccc(cc1)C2=NN3C(=NC(=S)N=C3O2)COc4cc(C)ccc4C(C)C"}, {"compound_id": 3426552, "pref_name": "NS-398", "inchikey": "KTDZCOWXCWUPEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3", "smiles": "CS(=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+](=O)[O-]"}, {"compound_id": 3427279, "pref_name": "(S)-3,4-DICHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE ", "inchikey": "ROQNJTBXZCAOED-JTQLQIEISA-N", "inchi": "InChI=1S/C16H19Cl2N3S/c1-9(2)4-5-20-8-11-6-12(17)13(18)14-15(11)21(7-10(20)3)16(22)19-14/h4,6,10H,5,7-8H2,1-3H3,(H,19,22)/t10-/m0/s1", "smiles": "C[C@H]1Cn2c(S)nc3c(Cl)c(Cl)cc(CN1CC=C(C)C)c23"}, {"compound_id": 3226168, "pref_name": "5-HYDROXYPYRAZINAMIDE", "inchikey": "QNYOHAOLADGZKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N3O2/c6-5(10)3-1-8-4(9)2-7-3/h1-3H,(H2,6,10)", "smiles": "NC(=O)C1=CNC(=O)C=N1"}, {"compound_id": 2318749, "pref_name": "DONITRIPTAN", "inchikey": "SOHCKWZVTCTQBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,16,24H2", "smiles": "N#Cc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1"}, {"compound_id": 3430729, "pref_name": "1-TERT-BUTYL-1,4-DIHYDRO-7-(4-METHYL-3-PHENYLPIPERAZIN-1-YL)-6-NITRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "LUOMPYBVTBJNHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N4O5/c1-25(2,3)28-14-18(24(31)32)23(30)17-12-21(29(33)34)20(13-19(17)28)27-11-10-26(4)22(15-27)16-8-6-5-7-9-16/h5-9,12-14,22H,10-11,15H2,1-4H3,(H,31,32)", "smiles": "CN1CCN(CC1c2ccccc2)c3cc4N(C=C(C(=O)O)C(=O)c4cc3[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 3239019, "pref_name": "ETHYL PHENYL(2,4,6-TRIMETHYLBENZOYL)PHOSPHINATE", "inchikey": "ZMDDERVSCYEKPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H21O3P/c1-5-21-22(20,16-9-7-6-8-10-16)18(19)17-14(3)11-13(2)12-15(17)4/h6-12H,5H2,1-4H3", "smiles": "O=C(C=1C(=CC(=CC1C)C)C)P(=O)(OCC)C=2C=CC=CC2"}, {"compound_id": 3238792, "pref_name": "3,4-DICHLOROBENZOPHENONE", "inchikey": "LLUPHTAYNHAVQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H", "smiles": "Clc1c(Cl)cc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3198947, "pref_name": "MERCURY CHLORIDE", "inchikey": "RCTYPNKXASFOBE-UHFFFAOYSA-M", "inchi": "InChI=1/ClH.Hg/h1H;/q;+2/p-1", "smiles": "[Cl-].[Hg+]"}, {"compound_id": 3246833, "pref_name": "4-HYDROXYMETHYL AMBRISENTAN", "inchikey": "PDUAYPFMBRYSNN-LJQANCHMSA-N", "inchi": "InChI=1S/C22H22N2O5/c1-15-13-18(14-25)24-21(23-15)29-19(20(26)27)22(28-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19,25H,14H2,1-2H3,(H,26,27)/t19-/m1/s1", "smiles": "Cc1cc(CO)nc(n1)O[C@H](C(=O)O)C(c1ccccc1)(c1ccccc1)OC"}, {"compound_id": 3221343, "pref_name": "4-CHLORO-A-CYCLOPROPYL-A-METHYLBENZYL ALCOHOL", "inchikey": "OSFCGPVNQAPOHW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13ClO/c1-11(13,8-2-3-8)9-4-6-10(12)7-5-9/h4-8,13H,2-3H2,1H3", "smiles": "ClC1=CC=C(C=C1)C(O)(C)C2CC2"}, {"compound_id": 3245820, "pref_name": "C9-ALKYL 2 ETHYL SULFATE", "inchikey": "WEVICORYTALFHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O6S/c1-2-3-4-5-6-7-8-9-17-10-11-18-12-13-19-20(14,15)16/h2-13H2,1H3,(H,14,15,16)", "smiles": "OS(OCCOCCOCCCCCCCCC)(=O)=O"}, {"compound_id": 3244093, "pref_name": "3-[(4-HYDROXYFURAN-2-YL)METHYL]-1,7,8-TRIMETHYLPURINE-2,6-DIONE", "inchikey": "VQJXXSJFJDVJED-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O4/c1-7-14-11-10(15(7)2)12(19)16(3)13(20)17(11)5-9-4-8(18)6-21-9/h4,6,18H,5H2,1-3H3", "smiles": "Cc1nc2c(c(=O)n(C)c(=O)n2Cc2cc(co2)O)n1C"}, {"compound_id": 3431234, "pref_name": "4-(5-CHLORO-3-(3-CHLOROPHENYL)-1H-INDOL-2-YL)BENZENESULFONAMIDE", "inchikey": "KLGAEMROZJNCFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14Cl2N2O2S/c21-14-3-1-2-13(10-14)19-17-11-15(22)6-9-18(17)24-20(19)12-4-7-16(8-5-12)27(23,25)26/h1-11,24H,(H2,23,25,26)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2[nH]c3ccc(Cl)cc3c2c4cccc(Cl)c4"}, {"compound_id": 2321796, "pref_name": "LIDORESTAT", "inchikey": "KYHVTMFADJNSGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)", "smiles": "O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21"}, {"compound_id": 3239034, "pref_name": "3,4-DIMETHYLCYCLOPENT-2-EN-1-ONE", "inchikey": "XSOSLVVAKBKYRV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O/c1-5-3-7(8)4-6(5)2/h3,6H,4H2,1-2H3", 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{"compound_id": 3232386, "pref_name": "DECADIENAL", "inchikey": "JZQKTMZYLHNFPL-NMMTYZSQSA-N", "inchi": "InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6-,9-8+", "smiles": "CCCCCC=C/C=C/C=O"}, {"compound_id": 3202970, "pref_name": "1,1'-(HEXANE-1,6-DIYL)BISIMIDAZOLIDINE-2,4-DIONE", "inchikey": "PVGMGWHNYDUURH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N4O4/c17-9-7-15(11(19)13-9)5-3-1-2-4-6-16-8-10(18)14-12(16)20/h1-8H2,(H,13,17,19)(H,14,18,20)", "smiles": "O=C1CN(CCCCCCN2CC(=O)NC2=O)C(=O)N1"}, {"compound_id": 3251303, "pref_name": "BENZOXAZOLE", "inchikey": "BCMCBBGGLRIHSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H", "smiles": "o1cnc2c1cccc2"}, {"compound_id": 2321185, "pref_name": "AXL-1717", "inchikey": "YJGVMLPVUAXIQN-HAEOHBJNSA-N", "inchi": "InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1", "smiles": 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"pref_name": "ISOBUTYL CYCLOHEXANECARBOXYLATE", "inchikey": "HTOQALXUSKONGW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3", "smiles": "O=C(OCC(C)C)C1CCCCC1"}, {"compound_id": 3229673, "pref_name": "PENT-2-YNYLOXIRANE", "inchikey": "KJJIVFBKAQJUMY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O/c1-2-3-4-5-7-6-8-7/h7H,2,5-6H2,1H3", "smiles": "C(#CCC1OC1)CC"}, {"compound_id": 3441601, "pref_name": "(Z)-13-(2-CHLORO-6-FLUOROBENZYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "FWNBOUXIDQPHIJ-UQQQWYQISA-N", "inchi": "InChI=1S/C21H30ClFN2O2/c22-19-11-9-12-20(23)18(19)16-27-25-17-10-7-5-3-1-2-4-6-8-13-21(26)24-15-14-17/h9,11-12H,1-8,10,13-16H2,(H,24,26)/b25-17-", "smiles": "Fc1cccc(Cl)c1CO\\N=C/2\\CCCCCCCCCCC(=O)NCC2"}, {"compound_id": 3216484, "pref_name": "2-HYDROXYHEPTYL ISOBUTYRATE", "inchikey": "AQENJUWUMIOQRA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O3/c1-4-5-6-7-10(12)8-14-11(13)9(2)3/h9-10,12H,4-8H2,1-3H3", "smiles": "O=C(OCC(O)CCCCC)C(C)C"}, {"compound_id": 3220570, "pref_name": "1-(BROMOMETHYL)-7,7-DIMETHYLBICYCLO[2.2.1]HEPTAN-2-ONE", "inchikey": "NWKJJEBSNWZSOD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15BrO/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h7H,3-6H2,1-2H3", "smiles": "O=C1CC2CCC1(CBr)C2(C)C"}, {"compound_id": 3244642, "pref_name": "N-[4-(1,1-DIMETHYLPROPYL)PHENYL]-N'-PHENYLBENZENE-1,4-DIAMINE", "inchikey": "RYHCBSRDOLORRF-UHFFFAOYSA-N", "inchi": "InChI=1/C23H26N2/c1-4-23(2,3)18-10-12-20(13-11-18)25-22-16-14-21(15-17-22)24-19-8-6-5-7-9-19/h5-17,24-25H,4H2,1-3H3", "smiles": "C=1C=CC(=CC1)NC2=CC=C(C=C2)NC3=CC=C(C=C3)C(C)(C)CC"}, {"compound_id": 3450417, "pref_name": "2-((4-CHLOROPHENOXY)METHYL)-3,6-DIMETHYL-3H-QUINAZOLIN-4-ONE", "inchikey": "JCYWPRGSRSDTCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2O2/c1-11-3-8-15-14(9-11)17(21)20(2)16(19-15)10-22-13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3", "smiles": "CN1C(=Nc2ccc(C)cc2C1=O)COc3ccc(Cl)cc3"}, {"compound_id": 3199370, "pref_name": "CANDICIDIN D", "inchikey": 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"(1S,2S,5R)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)-5-ISOBUTYLCYCLOPENTANOL", "inchikey": "DEIIFEDOBNMWDY-AOIWGVFYSA-N", "inchi": "InChI=1S/C19H26ClN3O/c1-14(2)9-16-5-6-17(10-15-3-7-18(20)8-4-15)19(16,24)11-23-13-21-12-22-23/h3-4,7-8,12-14,16-17,24H,5-6,9-11H2,1-2H3/t16-,17+,19+/m1/s1", "smiles": "CC(C)C[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn3cncn3"}, {"compound_id": 3201169, "pref_name": "FLOREDIL", "inchikey": "MXVLJFCCQMXEEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO4/c1-3-19-14-11-15(20-4-2)13-16(12-14)21-10-7-17-5-8-18-9-6-17/h11-13H,3-10H2,1-2H3", "smiles": "CCOc1cc(OCC)cc(OCCN2CCOCC2)c1"}, {"compound_id": 3459206, "pref_name": "3A,4,9,9A-TETRAHYDRO-2-[2-(1-PIPERAZINYL)ETHYL]-4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3-(2H)-DIONE", "inchikey": "VHLDIOLILXYDMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N3O2/c28-23-21-19-15-5-1-2-6-16(15)20(18-8-4-3-7-17(18)19)22(21)24(29)27(23)14-13-26-11-9-25-10-12-26/h1-8,19-22,25H,9-14H2", "smiles": 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"YPCALTGLHFLNGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)", "smiles": "CC1=C(CCCO1)C(=O)Nc2ccccc2"}, {"compound_id": 3199019, "pref_name": "POTASSIUM 1,3-DICHLORO-1,2,3,4-TETRAHYDRO-2,4-DIOXOQUINAZOLINE-6-SULPHONATE", "inchikey": "OXPREACPCPPQRR-UHFFFAOYSA-M", "inchi": "InChI=1/C8H4Cl2N2O5S.K/c9-11-6-2-1-4(18(15,16)17)3-5(6)7(13)12(10)8(11)14;/h1-3H,(H,15,16,17);/q;+1/p-1", "smiles": "[K+].O=C1C2=CC(=CC=C2N(Cl)C(=O)N1Cl)S(=O)(=O)[O-]"}, {"compound_id": 3243021, "pref_name": "CYCLOHEX-3-ENE-1-METHANOL", "inchikey": "VEIYJWQZNGASMA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2", "smiles": "OCC1CC=CCC1"}, {"compound_id": 3219144, "pref_name": "BIS(1,5-DIPHENYL-1,4-PENTADIEN-3-ONE) PALLADIUM(0)", "inchikey": "JLGCHXPSSHOWRL-SVLSSHOZSA-N", "inchi": "InChI=1S/2C17H15O.Pd/c2*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;/h2*1-14,17H;/q2*-1;+2/b2*13-11+,14-12+;", "smiles": "O([Pd]OC(C=CC1=CC=CC=C1)C=CC1=CC=CC=C1)C(C=CC1=CC=CC=C1)C=CC1=CC=CC=C1"}, {"compound_id": 3195817, "pref_name": "3-HYDROXYPHTHALIC ACID", "inchikey": "MNUOZFHYBCRUOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H,(H,10,11)(H,12,13)", "smiles": "OC(=O)c1cccc(O)c1C(=O)O"}, {"compound_id": 3258277, "pref_name": "DIISOOCTYL 2,2'-[(DIBUTYLSTANNYLENE)BIS(THIO)]DIACETATE", "inchikey": "VNPRJHMMOKDEDZ-UHFFFAOYSA-L", "inchi": "InChI=1/2C10H20O2S.2C4H9.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;2*1-3-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-4H2,2H3;/q;;;;+2/p-2/rC28H56O4S2Sn/c1-7-9-21-35(22-10-8-2,33-23-27(29)31-19-15-11-13-17-25(3)4)34-24-28(30)32-20-16-12-14-18-26(5)6/h25-26H,7-24H2,1-6H3", "smiles": "O=C(OCCCCCC(C)C)CS[Sn](SCC(=O)OCCCCCC(C)C)(CCCC)CCCC"}, {"compound_id": 3460339, "pref_name": "2-MERCAPTO-5-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "SUOUIKGRHUKEIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O2S2/c1-7-9-12(21-10(7)11(15)18)16-14(20)17(13(9)19)8-5-3-2-4-6-8/h2-6H,1H3,(H2,15,18)(H,16,20)", "smiles": "Cc1c(sc2N=C(S)N(C(=O)c12)c3ccccc3)C(=O)N"}, {"compound_id": 3259727, "pref_name": "BUTANOIC ACID, 1-METHYLETHYL ESTER", "inchikey": "FFOPEPMHKILNIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3", "smiles": "CCCC(=O)OC(C)C"}, {"compound_id": 3251581, "pref_name": "6,11-DIHYDRO-5H-DIBENZ(B,E)AZEPINE", "inchikey": "YSHVGIKWUJCBLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N/c1-2-7-13-10-15-14-8-4-3-6-12(14)9-11(13)5-1/h1-8,15H,9-10H2", "smiles": "C1Nc2ccccc2Cc2ccccc12"}, {"compound_id": 3231066, "pref_name": "A-METHOXY-P-XYLENE", "inchikey": "HNASEWFYPPRNKM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O/c1-8-3-5-9(6-4-8)7-10-2/h3-6H,7H2,1-2H3", "smiles": "O(C)CC1=CC=C(C=C1)C"}, {"compound_id": 3436316, "pref_name": "4-(3-(4-CHLOROPHENYL)-4-{[2-(4-(4-METHYLPHENYL)-1,3-THIAZOL-2-YL)-HYDRAZONO]METHYL}-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "IUYSPPDBJGPUKU-IPPBACCNSA-N", "inchi": "InChI=1S/C26H21ClN6O2S2/c1-17-2-4-18(5-3-17)24-16-36-26(30-24)31-29-14-20-15-33(22-10-12-23(13-11-22)37(28,34)35)32-25(20)19-6-8-21(27)9-7-19/h2-16H,1H3,(H,30,31)(H2,28,34,35)/b29-14+", "smiles": "Cc1ccc(cc1)c2csc(N\\N=C\\c3cn(nc3c4ccc(Cl)cc4)c5ccc(cc5)S(=O)(=O)N)n2"}, {"compound_id": 3230306, "pref_name": "3-METHOXYPERFLUORO(2-METHYLPENTANE)", "inchikey": "QKAGYSDHEJITFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F13O/c1-21-4(11,3(9,10)7(18,19)20)2(8,5(12,13)14)6(15,16)17/h1H3", "smiles": "COC(F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3208213, "pref_name": "(5Z)-DECENAL", "inchikey": "FJVGFBFLXXDIAP-WAYWQWQTSA-N", "inchi": "InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,10H,2-4,7-9H2,1H3/b6-5-", "smiles": "CCCCC=C/CCCC=O"}, {"compound_id": 3249021, "pref_name": "2-HEXYLCYCLOPENT-2-ENONE", "inchikey": "VGECIEOJXLMWGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h8H,2-7,9H2,1H3", "smiles": "CCCCCCC1=CCCC1=O"}, {"compound_id": 3215242, "pref_name": "4-(2-(4-CARBOXY-2-CHLOROPHENOXY)ETHOXY)-3,5-DICHLOROBENZOIC ACID", "inchikey": "AUXZGERXVFLLTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl3O6/c17-10-5-8(15(20)21)1-2-13(10)24-3-4-25-14-11(18)6-9(16(22)23)7-12(14)19/h1-2,5-7H,3-4H2,(H,20,21)(H,22,23)", "smiles": "OC(=O)c1cc(Cl)c(OCCOc2c(Cl)cc(cc2Cl)C(=O)O)cc1"}, {"compound_id": 3440655, "pref_name": "BUTENYL ISOTHIOCYANATE", "inchikey": "XDDPFUCCKIMFOG-ONEGZZNKSA-N", "inchi": "InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h3-4H,2H2,1H3/b4-3+", "smiles": "CC\\C=C\\N=C=S"}, {"compound_id": 3234030, "pref_name": "AJ-077/33270018", "inchikey": "TYWUMOFNWPUZTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14N4O4/c27-21(28)13-4-6-15-17(9-13)25-19(23-15)11-2-1-3-12(8-11)20-24-16-7-5-14(22(29)30)10-18(16)26-20/h1-10H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)", "smiles": "C1=CC(=CC(=C1)C2=NC3=C(N2)C=C(C=C3)C(=O)O)C4=NC5=C(N4)C=C(C=C5)C(=O)O"}, {"compound_id": 2127103, "pref_name": "KOS-1584", "inchikey": "XAYAKDZVINDZGB-BMVMHAJPSA-N", "inchi": "InChI=1S/C27H39NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8,10-11,13,15,17,19,22-23,25,29,31H,9,12,14H2,1-7H3/b10-8+,16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1", "smiles": "C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C1"}, {"compound_id": 3445270, "pref_name": "2,6-DICHLORO-9-[[O-(CHLOROMETHYL)PHENYL]METHYL]PURINE", "inchikey": "CTVXHVIQINYLSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl3N4/c14-5-8-3-1-2-4-9(8)6-20-7-17-10-11(15)18-13(16)19-12(10)20/h1-4,7H,5-6H2", "smiles": "ClCc1ccccc1Cn2cnc3c(Cl)nc(Cl)nc23"}, {"compound_id": 3451084, "pref_name": "N-(3,4-DIMETHOXYBENZYL)-2-NAPHTHAMIDE", "inchikey": "UBQYRPXGIQUWQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO3/c1-23-18-10-7-14(11-19(18)24-2)13-21-20(22)17-9-8-15-5-3-4-6-16(15)12-17/h3-12H,13H2,1-2H3,(H,21,22)", "smiles": "COc1ccc(CNC(=O)c2ccc3ccccc3c2)cc1OC"}, {"compound_id": 3245209, "pref_name": "SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 3',6'-DIMERCAPTO-", "inchikey": "QOMSORNLFVSVPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O3S2/c21-19-13-3-1-2-4-14(13)20(23-19)15-7-5-11(24)9-17(15)22-18-10-12(25)6-8-16(18)20/h1-10,24-25H", "smiles": "[S-]c1cc2c(cc1)C1(OC(=O)c3c1cccc3)c1ccc([S-])cc1O2"}, {"compound_id": 3440093, "pref_name": "5-BENZOYL-6-METHYL-4-(NAPHTHALEN-1-YL)-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "GECNUUKTTPUGMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O2/c1-14-19(21(25)16-9-3-2-4-10-16)20(24-22(26)23-14)18-13-7-11-15-8-5-6-12-17(15)18/h2-13,20H,1H3,(H2,23,24,26)", "smiles": "CC1=C(C(NC(=O)N1)c2cccc3ccccc23)C(=O)c4ccccc4"}, {"compound_id": 3446963, "pref_name": "(+/-)-O-SYN-1-BENZYLOXY-2-N-PENTYL-2,3-EPOXYCYCLOPENTANE", "inchikey": "PQLYTLPNGITARJ-IXDOHACOSA-N", "inchi": "InChI=1S/C17H24O2/c1-2-3-7-12-17-15(10-11-16(17)19-17)18-13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,2-3,7,10-13H2,1H3/t15-,16+,17-/m1/s1", "smiles": "CCCCC[C@]12O[C@H]1CC[C@H]2OCc3ccccc3"}, {"compound_id": 3233077, "pref_name": "(S)-1-(4-CHLOROBENZOYL)-5-OXO-N,N-DIPROPYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "BSYCXIOQCHQTSA-HNNXBMFYSA-N", "inchi": "InChI=1/C18H23ClN2O3/c1-3-11-20(12-4-2)18(24)15-9-10-16(22)21(15)17(23)13-5-7-14(19)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3", "smiles": "O=C(C1=CC=C(Cl)C=C1)N2C(=O)CCC2C(=O)N(CCC)CCC"}, {"compound_id": 3200263, "pref_name": "4-(4-METHOXYPHENYL)BUTAN-1-OL", "inchikey": "ONIBHZIXCLTLNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-13-11-7-5-10(6-8-11)4-2-3-9-12/h5-8,12H,2-4,9H2,1H3", "smiles": "COc1ccc(CCCCO)cc1"}, {"compound_id": 3258603, "pref_name": "4-AMINO-3,5-DICHLOROBENZOTRIFLUORIDE", "inchikey": "ITNMAZSPBLRJLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2F3N/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H,13H2", "smiles": "Nc1c(Cl)cc(cc1Cl)C(F)(F)F"}, {"compound_id": 2124229, "pref_name": "HYDROXYUREA", "inchikey": "VSNHCAURESNICA-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)", "smiles": "NC(=O)NO"}, {"compound_id": 3225757, "pref_name": "HEXAZINONE", "inchikey": "CAWXEEYDBZRFPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3", "smiles": "n1(C2CCCCC2)c(n(c(N(C)C)nc1=O)C)=O"}, {"compound_id": 2322381, "pref_name": "PAMIDRONIC ACID", "inchikey": "WRUUGTRCQOWXEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)", "smiles": "NCCC(O)(P(=O)(O)O)P(=O)(O)O"}, {"compound_id": 3239963, "pref_name": "3-{[3-ACETYLAMINO-4-(2-CYANO-4,6-DINITRO-PHENYLAZO)-PHENYL]-ETHYL-AMINO}-PROPIONIC ACID 2-OXO-2-PHENYL-ETHYL ESTER", "inchikey": "UGXGOVDFRONVNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25N7O8/c1-3-33(12-11-27(38)43-17-26(37)19-7-5-4-6-8-19)21-9-10-23(24(14-21)30-18(2)36)31-32-28-20(16-29)13-22(34(39)40)15-25(28)35(41)42/h4-10,13-15H,3,11-12,17H2,1-2H3,(H,30,36)", "smiles": "CCN(CCC(=O)OCC(=O)c1ccccc1)c1ccc(N=Nc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C#N)c(NC(C)=O)c1"}, {"compound_id": 3244314, "pref_name": "1,3-DIMETHYLCYCLOHEXANE", "inchikey": "SGVUHPSBDNVHKL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3", "smiles": "CC1CCCC(C)C1"}, {"compound_id": 3240155, "pref_name": "N-[[4-[[2-(ACETYLAMINO)-4-(DIETHYLAMINO)PHENYL]AZO]PHENYL]SULPHONYL]ACETAMIDE", "inchikey": "WADCGQGEVMAPLW-UHFFFAOYSA-N", "inchi": "InChI=1/C20H25N5O4S/c1-5-25(6-2)17-9-12-19(20(13-17)21-14(3)26)23-22-16-7-10-18(11-8-16)30(28,29)24-15(4)27/h7-13H,5-6H2,1-4H3,(H,21,26)(H,24,27)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)NC(=O)C)N(CC)CC)C"}, {"compound_id": 3429227, "pref_name": "2-(3-HYDROXY-5-PIPERIDIN-4-YL-ISOXAZOL-4-YLMETHYL)-NAPHTHALENE-1-CARBONITRILE ", "inchikey": "OJUDWJQPHXOEPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O2/c21-12-18-15(6-5-13-3-1-2-4-16(13)18)11-17-19(25-23-20(17)24)14-7-9-22-10-8-14/h1-6,14,22H,7-11H2,(H,23,24)", "smiles": "Oc1noc(C2CCNCC2)c1Cc3ccc4ccccc4c3C#N"}, {"compound_id": 3201160, "pref_name": "1,5-CYCLOOCTADIENE, 1,5-DIMETHYL-", "inchikey": "RYOGZVTWMZNTGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-9-5-3-7-10(2)8-4-6-9/h5,8H,3-4,6-7H2,1-2H3/b9-5-,10-8-", "smiles": "CC1=CCCC(=CCC1)C"}, {"compound_id": 3238681, "pref_name": "IN-E7710 (N-DESMETHYL TRIAZINE AMINE)", "inchikey": "JNLDCQPAUYHHTN-UHFFFAOYSA-N", "smiles": "CNC1=NC(=NC(=N1)OCC(F)(F)F)N"}, {"compound_id": 3459576, "pref_name": "3,5-DIPHENYL-6H-THIAZOLO[4,5-D]PYRIMIDINE-2,7-DIONE", "inchikey": "VBTJVNPRKYLOBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N3O2S/c21-16-13-15(18-14(19-16)11-7-3-1-4-8-11)20(17(22)23-13)12-9-5-2-6-10-12/h1-10H,(H,18,19,21)", "smiles": "O=C1SC2=C(N=C(NC2=O)c3ccccc3)N1c4ccccc4"}, {"compound_id": 3454317, "pref_name": "N'-(4-CHLOROPHENYLSULFONYL)-N,N-DIETHYLHEPTANIMIDAMIDE", "inchikey": "GWMNGNKQGUAYPE-ZPHPHTNESA-N", "inchi": "InChI=1S/C17H27ClN2O2S/c1-4-7-8-9-10-17(20(5-2)6-3)19-23(21,22)16-13-11-15(18)12-14-16/h11-14H,4-10H2,1-3H3/b19-17-", "smiles": "CCCCCC\\C(=N\\S(=O)(=O)c1ccc(Cl)cc1)\\N(CC)CC"}, {"compound_id": 3440880, "pref_name": "5-METHYL-7-(TRIFLUOROMETHYL)-N-(2,3,4-TRIFLUOROPHENYL)-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "PEGDJJRVSXWFRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7F6N5O2S/c1-5-20-8(13(17,18)19)4-9-21-12(22-24(5)9)27(25,26)23-7-3-2-6(14)10(15)11(7)16/h2-4,23H,1H3", "smiles": "Cc1nc(cc2nc(nn12)S(=O)(=O)Nc3ccc(F)c(F)c3F)C(F)(F)F"}, {"compound_id": 3234513, "pref_name": "HARDEROPORPHYRIN", "inchikey": "KECOXFKVIHSIBO-GAQDCDSVSA-N", "inchi": "InChI=1S/C35H36N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,13-16,36,39H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)/b25-13-,26-13?,27-14?,28-15?,29-14-,30-15-,31-16-,32-16?", "smiles": "Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(CCC(O)=O)c5C)c(C=C)c4C)c(C)c3CCC(O)=O)c1CCC(O)=O"}, {"compound_id": 3432479, "pref_name": "ETHYL 6-METHYL-4-(4-NITROPHENYL)-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "YLJXVEYHCWPYIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O4S/c1-3-21-13(18)11-8(2)15-14(22)16-12(11)9-4-6-10(7-5-9)17(19)20/h4-7,12H,3H2,1-2H3,(H2,15,16,22)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3240502, "pref_name": "AMINES, TALLOW, 6+4 EO (R=CH3)", "inchikey": "WPNARCGGYPOITB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H45NO10/c1-22(2-6-25-10-14-29-16-12-27-8-4-23)3-7-26-11-15-30-18-20-32-21-19-31-17-13-28-9-5-24/h23-24H,2-21H2,1H3", "smiles": "OCCOCCOCCOCCN(C)CCOCCOCCOCCOCCOCCO"}, {"compound_id": 3123097, "pref_name": "INCB-059872", "inchikey": "WBPWDDPSYSUQJA-VQTJNVASSA-N", "inchi": "InChI=1S/C23H34N2O3/c1-28-17-22(15-24-20-14-19(20)18-6-3-2-4-7-18)10-12-25(13-11-22)16-23(21(26)27)8-5-9-23/h2-4,6-7,19-20,24H,5,8-17H2,1H3,(H,26,27)/t19-,20+/m0/s1", "smiles": "COCC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(CC2(C(=O)O)CCC2)CC1"}, {"compound_id": 3197298, "pref_name": "IDRAPRIL", "inchikey": "QKIVRALZQSUWHH-SFYZADRCSA-N", "inchi": "InChI=1S/C11H18N2O5/c1-13(6-9(14)12-18)10(15)7-4-2-3-5-8(7)11(16)17/h7-8,18H,2-6H2,1H3,(H,12,14)(H,16,17)/t7-,8+/m1/s1", "smiles": "CN(CC(=O)NO)C(=O)[C@@H]1CCCC[C@@H]1C(O)=O"}, {"compound_id": 3249947, "pref_name": "2-(2-CHLOROETHYL)-2,3-DIHYDRO-1,4-BENZODIOXIN", "inchikey": "PUZFWZPNWKLEFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11ClO2/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5-7H2", "smiles": "ClCCC1OC=2C=CC=CC2OC1"}, {"compound_id": 3427302, "pref_name": "9-METHOXY-2-METHYL-11,12-DIHYDRO-3H,6AH,13H-6-OXA-3,12A-DIAZA-BENZO[A]CYCLOPENTA[H]ANTHRACENE-1-CARBOXYLIC ACID ETHYL ESTER", "inchikey": "VDDUJINYXKGZLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N2O4/c1-4-28-23(26)20-13(2)24-18-7-8-19-17(21(18)20)12-25-10-9-14-11-15(27-3)5-6-16(14)22(25)29-19/h5-8,11,22,24H,4,9-10,12H2,1-3H3", "smiles": "CCOC(=O)c1c(C)[nH]c2ccc3OC4N(CCc5cc(OC)ccc45)Cc3c12"}, {"compound_id": 3241473, "pref_name": "PHENOL, 2-[(4-CHLORO-2-NITROPHENYL)AZO]-4,6-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "IIHNCIPIAMRRIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3O3/c1-19(2,3)12-9-14(20(4,5)6)18(25)16(10-12)23-22-15-8-7-13(21)11-17(15)24(26)27/h7-11,22H,1-6H3/b23-16+", "smiles": "CC(C)(C)C1=C/C(=NNc2c(cc(Cl)cc2)[N+](=O)[O-])/C(=O)C(=C1)C(C)(C)C"}, {"compound_id": 2127665, "pref_name": "OXYPURINOL", "inchikey": "HXNFUBHNUDHIGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)", "smiles": "Oc1nc(O)c2cn[nH]c2n1"}, {"compound_id": 3258217, "pref_name": "4,4'-DIMETHOXYTHIOBENZOPHENONE", "inchikey": "TUKGAYSGFQWDBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2S/c1-16-13-7-3-11(4-8-13)15(18)12-5-9-14(17-2)10-6-12/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)C(=S)c1ccc(OC)cc1"}, {"compound_id": 3226995, "pref_name": "DEHYDRO NIMODIPINE", "inchikey": "SJJUCKCPGPCJQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12H,9-10H2,1-5H3", "smiles": "CC(C)OC(=O)c1c(C)nc(C)c(c1c1cccc(c1)N(=O)=O)C(=O)OCCOC"}, {"compound_id": 3447564, "pref_name": "2-(2-CHLOROACETAMIDO)-N-(5-BROMOTHIAZOL-2-YL)-3-(FURAN-2-YL)-PROPANAMIDE", "inchikey": "NYXSKIPXKAFDCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11BrClN3O3S/c13-9-6-15-12(21-9)17-11(19)8(16-10(18)5-14)4-7-2-1-3-20-7/h1-3,6,8H,4-5H2,(H,16,18)(H,15,17,19)", "smiles": "ClCC(=O)NC(Cc1occc1)C(=O)Nc2ncc(Br)s2"}, {"compound_id": 3241790, "pref_name": "4-CHLORO-N-METHYLPYRIDINE-2-CARBOXAMIDE--HYDROGEN CHLORIDE (1/1)", "inchikey": "XGHILPUCRYAWIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O/c1-9-7(11)6-4-5(8)2-3-10-6/h2-4H,1H3,(H,9,11)", "smiles": "CNC(=O)c1cc(ccn1)Cl.Cl"}, {"compound_id": 2318794, "pref_name": "BAY-1161909", "inchikey": "NRJKIOCCERLIDG-GOSISDBHSA-N", "inchi": "InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1", "smiles": "COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1"}, {"compound_id": 2318937, "pref_name": "VATIQUINONE", "inchikey": "LNOVHERIIMJMDG-XZXLULOTSA-N", "inchi": "InChI=1S/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O"}, {"compound_id": 3255087, "pref_name": "3-(1,1,2,2-TETRAFLUOROETHOXY)ANILINE", "inchikey": "MWDPEBMCVXNSPL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7F4NO/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2", "smiles": "FC(F)C(F)(F)OC1=CC=CC(N)=C1"}, {"compound_id": 3211035, "pref_name": "MC-RA", "inchikey": "RVBWUYJOJNTTSZ-CGZJSGPVSA-N", "inchi": "InChI=1S/C46H68N10O12/c1-24(22-25(2)35(68-9)23-31-14-11-10-12-15-31)17-18-32-26(3)38(58)54-34(44(64)65)19-20-36(57)56(8)30(7)42(62)51-29(6)41(61)53-33(16-13-21-49-46(47)48)43(63)55-37(45(66)67)27(4)39(59)50-28(5)40(60)52-32/h10-12,14-15,17-18,22,25-29,32-35,37H,7,13,16,19-21,23H2,1-6,8-9H3,(H,50,59)(H,51,62)(H,52,60)(H,53,61)(H,54,58)(H,55,63)(H,64,65)(H,66,67)(H4,47,48,49)/b18-17+,24-22+/t25-,26-,27-,28-,29+,32-,33-,34+,35-,37+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3236995, "pref_name": "C.I. 15985", "inchikey": "COIYUPOMTAOCQS-ISLYRVAYSA-N", "inchi": "InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,16H,(H,20,21,22)(H,23,24,25)/b18-17+", "smiles": "[Na+].[Na+].[O-][S](=O)(=O)c1ccc(NN=C2C(=O)C=Cc3cc(ccc23)[S]([O-])(=O)=O)cc1;C1=CC(=CC=C1N/N=C/2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+];O[S](=O)(=O)c1ccc(NN=C2C(=O)C=Cc3cc(ccc23)[S](O)(=O)=O)cc1;OS(=O)(=O)c1ccc(NN=C2C(=O)C=Cc3cc(ccc23)S(O)(=O)=O)cc1"}, {"compound_id": 3208837, "pref_name": "RANITIDINE TP 23", "inchikey": "CMHAMFZTWQLSGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3S/c1-11(2)7-9-3-4-10(14-9)8-15(13)6-5-12/h3-5H,6-8H2,1-2H3", "smiles": "CN(C)CC1=CC=C(CS(=O)CC=O)O1"}, {"compound_id": 3208626, "pref_name": "2,5-DIMETHYL-1-PYRROLIDINECARBOXANILIDE", "inchikey": "XJPOOEMIUDHWSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O/c1-10-8-9-11(2)15(10)13(16)14-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,14,16)", "smiles": "CC1CCC(C)N1C(=O)Nc2ccccc2"}, {"compound_id": 3445212, "pref_name": "N'-(2-CHLORO-8-METHYLQUINOLIN-3-YL)METHYLIDENE-4-HYDROXY-2-METHYL-2H-1,2-BENZOTHIAZINE-3-CARBOHYDRAZIDE1,1-DIOXIDE", "inchikey": "XGAFDWHQKKELFA-FOKLQQMPSA-N", "inchi": "InChI=1S/C21H17ClN4O4S/c1-12-6-5-7-13-10-14(20(22)24-17(12)13)11-23-25-21(28)18-19(27)15-8-3-4-9-16(15)31(29,30)26(18)2/h3-11,27H,1-2H3,(H,25,28)/b23-11+", "smiles": "CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)N\\N=C\\c3cc4cccc(C)c4nc3Cl"}, {"compound_id": 3441083, "pref_name": "2-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "LTCPLTFKYLIIMO-CSKARUKUSA-N", "inchi": "InChI=1S/C10H12N4O2/c15-14(16)8-10-12-5-6-13(10)7-9-3-1-2-4-11-9/h1-4,8,12H,5-7H2/b10-8+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccccn2"}, {"compound_id": 3453010, "pref_name": "(R/S)1-[4-(4-BROMOPHENYL)PHTHALAZIN-1-YLTHIO]-3-(4-PHENYLPIPERAZIN-1-YL)PROPAN-2-OL", "inchikey": "SSZZSDMUSFBOKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27BrN4OS/c28-21-12-10-20(11-13-21)26-24-8-4-5-9-25(24)27(30-29-26)34-19-23(33)18-31-14-16-32(17-15-31)22-6-2-1-3-7-22/h1-13,23,33H,14-19H2", "smiles": "OC(CSc1nnc(c2ccc(Br)cc2)c3ccccc13)CN4CCN(CC4)c5ccccc5"}, {"compound_id": 3218314, "pref_name": "2-AMINOANTHRAQUINONE", "inchikey": "XOGPDSATLSAZEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2", "smiles": "Nc1ccc2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 3194937, "pref_name": "SODIUM 4,8-DIAMINO-9,10-DIHYDRO-1,5-DIHYDROXY-6-(4-HYDROXYPHENYL)-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "HOKTUGJBRVGKGK-UHFFFAOYSA-M", "inchi": "InChI=1/C20H14N2O8S.Na/c21-10-5-9(7-1-3-8(23)4-2-7)17(24)15-13(10)20(27)16-14(19(15)26)11(22)6-12(18(16)25)31(28,29)30;/h1-6,23-25H,21-22H2,(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].O=C1C2=C(N)C=C(C(O)=C2C(=O)C3=C(N)C=C(C(O)=C13)C=4C=CC(O)=CC4)S(=O)(=O)[O-]"}, {"compound_id": 3239479, "pref_name": "1-IODO-2,4,6-TRINITROBENZENE", "inchikey": "ZECBCPLUOMIFAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2IN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H", "smiles": "[O-][N+](=O)c1cc(c(I)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3452588, "pref_name": "10-(1-ALLYL-6-CHLORO-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,7,7-TRIMETHYL-7,8-DIHYDROPYRANO[4,3-B]CHROMENE-1,9(6H,10H)-DIONE", "inchikey": "LCXMAKTURSCCDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24ClNO5/c1-5-8-29-18-7-6-16(28)10-15(18)11-17(25(29)31)22-23-19(30)12-27(3,4)13-21(23)34-20-9-14(2)33-26(32)24(20)22/h5-7,9-11,22H,1,8,12-13H2,2-4H3", "smiles": "CC1=CC2=C(C(C3=Cc4cc(Cl)ccc4N(CC=C)C3=O)C5=C(CC(C)(C)CC5=O)O2)C(=O)O1"}, {"compound_id": 3251221, "pref_name": "BUTYL DIPHENYL PHOSPHATE", "inchikey": "DIBUFQMCUZYQKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19O4P/c1-2-3-14-18-21(17,19-15-10-6-4-7-11-15)20-16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3", "smiles": "CCCCOP(=O)(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3243317, "pref_name": "BUTANAL, 4-HYDROXY-", "inchikey": "PIAOXUVIBAKVSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c5-3-1-2-4-6/h3,6H,1-2,4H2", "smiles": "OCCCC=O"}, {"compound_id": 3246859, "pref_name": "BROMOCHLORONITROMETHANE", "inchikey": "QUGLTGHXUDTPKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/CHBrClNO2/c2-1(3)4(5)6/h1H", "smiles": "[O-][N+](=O)C(Cl)Br"}, {"compound_id": 3428450, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-3-(3-CHLORO-BENZYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "QRDLHUVMWWTAQN-IMRQLAEWSA-N", "inchi": "InChI=1S/C31H35ClN4O4/c1-4-6-11-28-33-19-26(35(28)20-22-12-14-24(15-13-22)30(38)40-3)18-27-29(37)34(16-7-5-2)31(39)36(27)21-23-9-8-10-25(32)17-23/h8-10,12-15,17-19H,4-7,11,16,20-21H2,1-3H3/b27-18-", "smiles": "CCCCN1C(=O)N(Cc2cccc(Cl)c2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3252248, "pref_name": "BENZOIC ACID, 3,5-DIHEXANAMIDO-2,4,6-TRIIODO-", "inchikey": "RRCCBBFPHXTAFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)", "smiles": "CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I"}, {"compound_id": 3452576, "pref_name": "N-ETHYL-6-METHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "GPHIDEADNNVRQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5/c1-3-15-13-12-9-16-19(11-7-5-4-6-8-11)14(12)18-10(2)17-13/h4-9H,3H2,1-2H3,(H,15,17,18)", "smiles": "CCNc1nc(C)nc2c1cnn2c3ccccc3"}, {"compound_id": 3208424, "pref_name": "GUANOSINE, 5'-O-[BIS(4-METHOXYPHENYL)PHENYLMETHYL]-2'-DEOXY-N-(2-METHYL-1-OXOPROPYL)-", "inchikey": "RMQXDNUKLIDXOS-ZGIBFIJWSA-N", "inchi": "InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43)/t27-,28+,29+/m0/s1", "smiles": "COc1ccc(cc1)C(OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[nH]c(NC(=O)C(C)C)nc2=O)(c1ccccc1)c1ccc(OC)cc1"}, {"compound_id": 3253410, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(2E,6E,10E)-12-HYDROXY-2,6,10-TRIMETHYLDODECA-2,6,10-TRIENOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "LJYACKYHFNLLNS-XNBWETQDSA-N", "inchi": "InChI=1S/C21H34O8/c1-13(6-4-8-14(2)10-11-22)7-5-9-15(3)12-28-21-18(25)16(23)17(24)19(29-21)20(26)27/h6,9-10,16-19,21-25H,4-5,7-8,11-12H2,1-3H3,(H,26,27)/b13-6+,14-10+,15-9+/t16-,17-,18+,19-,21?/m0/s1", "smiles": "C/C(=CCC/C(=C/CO)/C)/CC/C=C(C)/COC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3198736, "pref_name": "2-(3-(((4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOL-3-YL)AMINO)CARBONYL)PHENYL)-N-(4-DODECYLPHENYL)-2,3-DIHYDRO-1,3-DIOXO-1H-ISOINDOLE-5-CARBOXAMIDE", "inchikey": "XYMOENWBCCTIEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H45N5O5/c1-2-3-4-5-6-7-8-9-10-12-16-30-21-24-33(25-22-30)44-40(50)32-23-26-36-37(28-32)43(53)47(42(36)52)35-20-15-17-31(27-35)41(51)45-38-29-39(49)48(46-38)34-18-13-11-14-19-34/h11,13-15,17-28H,2-10,12,16,29H2,1H3,(H,44,50)(H,45,46,51)", "smiles": "CCCCCCCCCCCCc1ccc(NC(=O)c2cc3c(cc2)C(=O)N(C3=O)c2cc(ccc2)C(=O)NC2=NN(C(=O)C2)c2ccccc2)cc1"}, {"compound_id": 3434420, "pref_name": "CARABRYL 3-BROMOBENZOATE", "inchikey": "VSVPFDFCUZHXRD-VPTZSQRWSA-N", "inchi": "InChI=1S/C22H25BrO4/c1-12(26-21(25)14-5-4-6-15(23)9-14)7-8-17-18-10-16-13(2)20(24)27-19(16)11-22(17,18)3/h4-6,9,12,16-19H,2,7-8,10-11H2,1,3H3/t12?,16-,17?,18+,19-,22-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4cccc(Br)c4"}, {"compound_id": 3233304, "pref_name": "PERFOMEDIL", "inchikey": "KMXVFCRYIUCLRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO4/c1-14-7-5-9-20(13-14)10-6-8-16(21)19-17(23-3)11-15(22-2)12-18(19)24-4/h11-12,14H,5-10,13H2,1-4H3", "smiles": "COc1cc(OC)c(C(=O)CCCN2CCCC(C)C2)c(OC)c1"}, {"compound_id": 3256341, "pref_name": "TETRAHYDRO-A-(1-NAPHTHYLMETHYL)FURAN-2-PROPIONIC ACID", "inchikey": "VEJYFDMNWGFBCT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20O3/c19-18(20)15(12-16-8-4-10-21-16)11-14-7-3-6-13-5-1-2-9-17(13)14/h1-3,5-7,9,15-16H,4,8,10-12H2,(H,19,20)", "smiles": "O=C(O)C(CC1=CC=CC=2C=CC=CC21)CC3OCCC3"}, {"compound_id": 3205297, "pref_name": "TILIROSIDE", "inchikey": "DVGGLGXQSFURLP-VWMSDXGPSA-N", "inchi": "InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1", "smiles": "C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O"}, {"compound_id": 3210247, "pref_name": "7-(CHLOROSULPHONYL)-2,3-DIHYDRO-1,4-BENZODIOXIN-5-CARBOXYLIC ACID", "inchikey": "NCSFGFOXYGSSSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClO6S/c10-17(13,14)5-3-6(9(11)12)8-7(4-5)15-1-2-16-8/h3-4H,1-2H2,(H,11,12)", "smiles": "OC(=O)c1c2OCCOc2cc(c1)S(=O)(=O)Cl"}, {"compound_id": 3429135, "pref_name": "3-(1H-INDOL-3-YL)-4-(M-TOLYLAMINO)-1H-PYRROLE-2,5-DIONE ", "inchikey": "COIXTVPWHVHINJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O2/c1-11-5-4-6-12(9-11)21-17-16(18(23)22-19(17)24)14-10-20-15-8-3-2-7-13(14)15/h2-10,20H,1H3,(H2,21,22,23,24)", "smiles": "Cc1cccc(NC2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c1"}, {"compound_id": 3225324, "pref_name": "PENTASODIUM 2-[[1-HYDROXY-3,6-DISULPHONATO-8-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]BENZOYL]AMINO]-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "OWALVSYTHHUECO-UHFFFAOYSA-I", "inchi": "InChI=1/C29H23N3O20S6.5Na/c33-27-25-16(12-18(54(37,38)39)14-22(25)30-29(34)15-3-1-4-17(11-15)53(35,36)10-9-52-58(49,50)51)13-24(56(43,44)45)26(27)32-31-21-8-7-19-20(28(21)57(46,47)48)5-2-6-23(19)55(40,41)42;;;;;/h1-8,11-14,33H,9-10H2,(H,30,34)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C4C(C=CC=C4S(=O)(=O)[O-])=C3S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C5=CC=CC(=C5)S(=O)(=O)CCOS(=O)(=O)[O-]"}, {"compound_id": 3446269, "pref_name": "2-(4-(2-AMINO-6-(3-CHLOROPHENYL)PYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE5,5-DIOXIDE", "inchikey": "RWGVOBBYQXRWKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21ClN6O2S/c1-16-26-25(21-8-3-4-9-24(21)37(35,36)33(26)2)32-34(16)20-12-10-17(11-13-20)22-15-23(31-27(29)30-22)18-6-5-7-19(28)14-18/h3-15H,1-2H3,(H2,29,30,31)", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)c5cc(nc(N)n5)c6cccc(Cl)c6"}, {"compound_id": 3428241, "pref_name": "ISONICOTINIC ACID OCTADECYL ESTER", "inchikey": "VXDJNEIVBJLMMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-24(26)23-18-20-25-21-19-23/h18-21H,2-17,22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)c1ccncc1"}, {"compound_id": 3251525, "pref_name": "3-[3-(2-HYDROXYPROPYL)-1-METHYL-7-OXO-6H-PYRAZOLO[4,3-D]PYRIMIDIN-5-YL]-N-[2-(1-METHYLPYRROLIDIN-2-YL)ETHYL]-4-PROPOXYBENZENESULFONAMIDE", "inchikey": "KRWOGNNCCRDBOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36N6O5S/c1-5-13-36-21-9-8-18(37(34,35)26-11-10-17-7-6-12-30(17)3)15-19(21)24-27-22-20(14-16(2)32)29-31(4)23(22)25(33)28-24/h8-9,15-17,26,32H,5-7,10-14H2,1-4H3,(H,27,28,33)", "smiles": "CCCOc1ccc(cc1c1nc2c(CC(C)O)nn(C)c2c(=O)[nH]1)S(=O)(=O)NCCC1CCCN1C"}, {"compound_id": 3445444, "pref_name": "4-(5-ETHYL-5H-[1,3]DIOXOLO[4,5-F]INDOL-6-YL)-2-HYDROXY-4-OXOBUT-2-ENOIC ACID", "inchikey": "QATIMVHMRHCGIK-SDQBBNPISA-N", "inchi": "InChI=1S/C15H13NO6/c1-2-16-9-5-14-13(21-7-22-14)4-8(9)3-10(16)11(17)6-12(18)15(19)20/h3-6,18H,2,7H2,1H3,(H,19,20)/b12-6-", "smiles": "CCn1c(cc2cc3OCOc3cc12)C(=O)\\C=C(/O)\\C(=O)O"}, {"compound_id": 2127815, "pref_name": "PHENFORMIN", "inchikey": "ICFJFFQQTFMIBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)", "smiles": "N=C(N)NC(=N)NCCc1ccccc1"}, {"compound_id": 3224647, "pref_name": "METHYL 3-[(2-METHOXY-2-OXOETHYL)SULFAMOYL]THIOPHENE-2-CARBOXYLATE", "inchikey": "KUTKKTKUSGIBPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO6S2/c1-15-7(11)5-10-18(13,14)6-3-4-17-8(6)9(12)16-2/h3-4,10H,5H2,1-2H3", "smiles": "COC(=O)CNS(=O)(=O)c1ccsc1C(=O)OC"}, {"compound_id": 3219939, "pref_name": "INDOLE-3-BUTYRIC ACID", "inchikey": "JTEDVYBZBROSJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)", "smiles": "OC(=O)CCCc1c[nH]c2ccccc12"}, {"compound_id": 3216526, "pref_name": "N-(P-METHOXYPHENYL)-P-TOLUENESULPHONAMIDE", "inchikey": "GFPBLDMXBCYORT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO3S/c1-11-3-9-14(10-4-11)19(16,17)15-12-5-7-13(18-2)8-6-12/h3-10,15H,1-2H3", "smiles": "COc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1"}, {"compound_id": 3203169, "pref_name": "[4-[(4-CHLOROPHENYL)CYANOMETHYL]-5-CHLORO-M-TOLYL]AMMONIUM CHLORIDE", "inchikey": "ZJPXRKLBZDECKL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12Cl2N2.ClH/c1-9-6-12(19)7-14(17)15(9)13(8-18)10-2-4-11(16)5-3-10;/h2-7,13H,19H2,1H3;1H", "smiles": "[Cl-].N#CC(C1=CC=C(Cl)C=C1)C2=C(Cl)C=C(C=C2C)[NH3+]"}, {"compound_id": 3438589, "pref_name": "1-((4-ISOPROPYLPHENYL)(4-METHOXYPHENYL)METHYL)NAPHTHALEN-2-OL", "inchikey": "LPNFQWSCUMQMGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26O2/c1-18(2)19-8-10-21(11-9-19)26(22-12-15-23(29-3)16-13-22)27-24-7-5-4-6-20(24)14-17-25(27)28/h4-18,26,28H,1-3H3", "smiles": "COc1ccc(cc1)C(c2ccc(cc2)C(C)C)c3c(O)ccc4ccccc34"}, {"compound_id": 3202690, "pref_name": "(Z,Z)-1,4-BIS[2-[2-[(1-OXOOCTADEC-9-ENYL)OXY]ETHOXY]ETHYL] 2-SULPHOSUCCINATE", "inchikey": "STPSCPHONDDULV-XPWSMXQVSA-N", "inchi": "InChI=1S/C48H86O13S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(49)58-39-35-56-37-41-60-47(51)43-44(62(53,54)55)48(52)61-42-38-57-36-40-59-46(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44H,3-16,21-43H2,1-2H3,(H,53,54,55)/b19-17+,20-18+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCCOC(=O)CC(C(=O)OCCOCCOC(=O)CCCCCCCC=CCCCCCCCC)[S](O)(=O)=O"}, {"compound_id": 3216627, "pref_name": "OXEPAHYPERFORIN", "inchikey": "SUFKQAGGNFAGTD-UXLXDXPVSA-N", "inchi": "InChI=1S/C35H52O5/c1-21(2)12-14-25-20-34(19-16-23(5)6)29(37)26(15-13-22(3)4)30-35(31(34)38,28(36)24(7)8)33(25,11)18-17-27(40-30)32(9,10)39/h12-13,16,24-25,27,39H,14-15,17-20H2,1-11H3/t25-,27-,33+,34+,35-/m0/s1", "smiles": "CC(C)C(=O)[C@]12C3=C(C(=O)[C@](C1=O)(C[C@@H]([C@]2(CC[C@H](O3)C(C)(C)O)C)CC=C(C)C)CC=C(C)C)CC=C(C)C"}, {"compound_id": 3241234, "pref_name": "1-HEXYL-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "NISAUPVCCRMFJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2O2/c1-3-4-5-6-7-15-12(16)8-10(2)11(9-14)13(15)17/h8,16H,3-7H2,1-2H3", "smiles": "N#CC=1C(=O)N(C(O)=CC1C)CCCCCC"}, {"compound_id": 3231824, "pref_name": "PENTACHLOROPHENYL N-[[(4-METHOXYPHENYL)METHOXY]CARBONYL]-L-SERINATE", "inchikey": "UCEIZKVAZFNYMB-JTQLQIEISA-N", "inchi": "InChI=1/C18H14Cl5NO6/c1-28-9-4-2-8(3-5-9)7-29-18(27)24-10(6-25)17(26)30-16-14(22)12(20)11(19)13(21)15(16)23/h2-5,10,25H,6-7H2,1H3,(H,24,27)", "smiles": "O=C(OCC1=CC=C(OC)C=C1)NC(C(=O)OC=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl)CO"}, {"compound_id": 3231430, "pref_name": "N,N'-[[5-(BENZOTHIAZOL-2-YL)-4-HYDROXY-1,3-PHENYLENE]BIS(METHYLENE)]BISPHTHALIMIDE", "inchikey": "XSHSFYWQOREZSK-UHFFFAOYSA-N", "inchi": "InChI=1/C31H19N3O5S/c35-26-18(16-34-30(38)21-9-3-4-10-22(21)31(34)39)13-17(14-23(26)27-32-24-11-5-6-12-25(24)40-27)15-33-28(36)19-7-1-2-8-20(19)29(33)37/h1-14,35H,15-16H2", "smiles": "O=C1C=2C=CC=CC2C(=O)N1CC=3C=C(C4=NC=5C=CC=CC5S4)C(O)=C(C3)CN6C(=O)C=7C=CC=CC7C6=O"}, {"compound_id": 3450039, "pref_name": "(2R,3R,4S,5S,6R)-2-AMINO-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL", "inchikey": "WCWOEQFAYSXBRK-VFUOTHLCSA-N", "inchi": "InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1", "smiles": "N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3428429, "pref_name": "TERT-BUTYL 4'-((1-(2-BROMO-5-(BUTYLCARBAMOYL)PHENYL)-3-ETHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "NRYHOMBCPNRUJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H37BrFN5O6S/c1-6-8-17-36-30(41)22-15-16-25(34)27(19-22)40-32(43)39(29(7-2)37-40)20-23-14-13-21(18-26(23)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-16,18-19H,6-8,17,20H2,1-5H3,(H,36,41)(H,38,42)", "smiles": "CCCCNC(=O)c1ccc(Br)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O"}, {"compound_id": 3239906, "pref_name": "C15-ALKYL 2 ETHYL SULFATE", "inchikey": "TXIHTHUAOCHEIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H40O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-17-24-18-19-25-26(20,21)22/h2-19H2,1H3,(H,20,21,22)", "smiles": "OS(OCCOCCOCCCCCCCCCCCCCCC)(=O)=O"}, {"compound_id": 3252485, "pref_name": "3-CHLORO-4-(4-CHLOROANILINO)-1-(2,3-DIMETHYLPHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "JLFJQUFWRIJDHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N2O2/c1-10-4-3-5-14(11(10)2)22-17(23)15(20)16(18(22)24)21-13-8-6-12(19)7-9-13/h3-9,21H,1-2H3", "smiles": "CC1=C(C)C(=CC=C1)N1C(=O)C(Cl)=C(NC2=CC=C(Cl)C=C2)C1=O"}, {"compound_id": 3439935, "pref_name": "N-(3-HYDROXYPROPYL)CINNAMAMIDE", "inchikey": "SEVBHPUMAQYJSX-BQYQJAHWSA-N", "inchi": "InChI=1S/C12H15NO2/c14-10-4-9-13-12(15)8-7-11-5-2-1-3-6-11/h1-3,5-8,14H,4,9-10H2,(H,13,15)/b8-7+", "smiles": "OCCCNC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3455962, "pref_name": "4,6-DIMETHYL-2-(3,4,5-TRIMETHYL-1H-PYRAZOL-1-YL)PYRIMIDINE", "inchikey": "WERDPAHWQMSDKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4/c1-7-6-8(2)14-12(13-7)16-11(5)9(3)10(4)15-16/h6H,1-5H3", "smiles": "Cc1cc(C)nc(n1)n2nc(C)c(C)c2C"}, {"compound_id": 3258369, "pref_name": "TETRASULFIDE, DIMETHYL", "inchikey": "NPNIZCVKXVRCHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3", "smiles": "CSSSSC"}, {"compound_id": 3236057, "pref_name": "O,P'-METHOXYCHLOR", "inchikey": "KNLLPAOBVIKLDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl3O2/c1-20-12-9-7-11(8-10-12)15(16(17,18)19)13-5-3-4-6-14(13)21-2/h3-10,15H,1-2H3", "smiles": "COC1=CC=C(C=C1)C(C1=C(OC)C=CC=C1)C(Cl)(Cl)Cl"}, {"compound_id": 3224050, "pref_name": "MONOCROTALINE", "inchikey": "QVCMHGGNRFRMAD-XFGHUUIASA-N", "inchi": "InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1", "smiles": "CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O"}, {"compound_id": 3231880, "pref_name": "1-(CHLOROMETHYL)-2-VINYLBENZENE", "inchikey": "KKLSEIIDJBCSRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl/c1-2-8-5-3-4-6-9(8)7-10/h2-6H,1,7H2", "smiles": "ClCc1c(C=C)cccc1"}, {"compound_id": 3201872, "pref_name": "3-NITROBENZAMIDINIUM HYDROCHLORIDE", "inchikey": "BAAYGBNLZPDGJS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7N3O2/c8-7(9)5-2-1-3-6(4-5)10(11)12/h1-4H,(H3,8,9)", "smiles": "O=[N+]([O-])C=1C=CC=C(C1)C(=N)N"}, {"compound_id": 3444480, "pref_name": "4-(3-OXO-3-((TRIFLUOROMETHYL)(5-(N-(3-(TRIFLUOROMETHYL)PHENYL)SULFAMOYL)NAPHTHALEN-1-YL)AMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "HDYJMZDCQWRYMG-FYWRMAATSA-N", "inchi": "InChI=1S/C31H22F6N2O7S/c1-18(40)45-26-14-12-20(16-27(26)46-19(2)41)13-15-29(42)39(31(35,36)37)25-10-4-9-24-23(25)8-5-11-28(24)47(43,44)38-22-7-3-6-21(17-22)30(32,33)34/h3-17,38H,1-2H3/b15-13+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)N(c2cccc3c(cccc23)S(=O)(=O)Nc4cccc(c4)C(F)(F)F)C(F)(F)F)cc1OC(=O)C"}, {"compound_id": 3239738, "pref_name": "1-(2-THIENYL)ETHANONE OXIME", "inchikey": "HODHTVIKKXGOCP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7NOS/c1-5(7-8)6-3-2-4-9-6/h2-4,8H,1H3", "smiles": "ON=C(C=1SC=CC1)C"}, {"compound_id": 3435373, "pref_name": "3-(4-(3-NITROPHENOXY)BUTOXY)PHENYL METHYLCARBAMATE", "inchikey": "MPGJVJWTKLDDFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O6/c1-19-18(21)26-17-9-5-8-16(13-17)25-11-3-2-10-24-15-7-4-6-14(12-15)20(22)23/h4-9,12-13H,2-3,10-11H2,1H3,(H,19,21)", "smiles": "CNC(=O)Oc1cccc(OCCCCOc2cccc(c2)[N+](=O)[O-])c1"}, {"compound_id": 3227271, "pref_name": "4',5'-DIBROMOFLUORESCEIN", "inchikey": "ZDTNHRWWURISAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10Br2O5/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H", "smiles": "Oc1ccc2c(Oc3c(Br)c(O)ccc3C24OC(=O)c5ccccc45)c1Br"}, {"compound_id": 3436346, "pref_name": "2-AMINO-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "HXJBFRDWVHNPAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O2/c13-14-11(15)8-5-1-3-7-4-2-6-9(10(7)8)12(14)16/h1-6H,13H2", "smiles": "NN1C(=O)c2cccc3cccc(C1=O)c23"}, {"compound_id": 3244943, "pref_name": "3-CYCLOHEXENE-1-CARBOXALDEHYDE, 2,2,4-TRIMETHYL-", "inchikey": "FDSNFOIVNIUNDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-8-4-5-9(7-11)10(2,3)6-8/h6-7,9H,4-5H2,1-3H3", "smiles": "CC1=CC(C)(C)C(CC1)C=O"}, {"compound_id": 3450183, "pref_name": "(-)-(S)-1-(1-PHENYLETHYL)-3-(3-(TRIFLUOROMETHYL)PHENYL)UREA ", "inchikey": "SEPMGTIGVSEYHA-NSHDSACASA-N", "inchi": "InChI=1S/C16H15F3N2O/c1-11(12-6-3-2-4-7-12)20-15(22)21-14-9-5-8-13(10-14)16(17,18)19/h2-11H,1H3,(H2,20,21,22)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cccc(c1)C(F)(F)F)c2ccccc2"}, {"compound_id": 3220714, "pref_name": "2-(BETA,BETA-DIETHOXYCARBONYLPHENETHYL)PYRIDINIUM CHLORIDE", "inchikey": "WFPAMNMQXMJMLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO4/c1-3-23-17(21)19(18(22)24-4-2,15-10-6-5-7-11-15)14-16-12-8-9-13-20-16/h5-13H,3-4,14H2,1-2H3", "smiles": "[Cl-].CCOC(=O)C(Cc1ccccn1)(C(=O)OCC)c1ccccc1.[H+]"}, {"compound_id": 3210694, "pref_name": "BENZENEMETHANAMINE, N-PHENYL-N-(PHENYLMETHYL)-", "inchikey": "ISGXOWLMGOPVPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19/h1-15H,16-17H2", "smiles": "C(N(Cc1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3200796, "pref_name": "2-BROMO-9\u00df,11\u00df-EPOXY-6\u00df-FLUORO-16A,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "VKTRIDLJTSEUMD-JOHDOJHBSA-N", "inchi": "InChI=1/C23H26BrFO7/c1-10(26)31-9-18(29)22(30)17(28)6-11-12-4-15(25)13-5-16(27)14(24)7-21(13,3)23(12)19(32-23)8-20(11,22)2/h5,7,11-12,15,17,19,28,30H,4,6,8-9H2,1-3H3", "smiles": "O=C1C=C2C(F)CC3C4CC(O)C(O)(C(=O)COC(=O)C)C4(C)CC5OC53C2(C=C1Br)C"}, {"compound_id": 3433344, "pref_name": "6-CL-2-PR-D-DIBOA", "inchikey": "NOXQCDREPYTVIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO3/c1-2-3-10-11(14)13(15)8-6-7(12)4-5-9(8)16-10/h4-6,10,15H,2-3H2,1H3", "smiles": "CCCC1Oc2ccc(Cl)cc2N(O)C1=O"}, {"compound_id": 3243442, "pref_name": "2,2,4-TRIMETHYLHEXANEDINITRILE", "inchikey": "FTRQZXKIDLZWRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-8(4-5-10)6-9(2,3)7-11/h8H,4,6H2,1-3H3", "smiles": "CC(CC#N)CC(C)(C)C#N"}, {"compound_id": 3442499, "pref_name": "3-(HEPTYLAMINO)-N-HYDROXY-3-((5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "FRXTWZSJAGRCCM-SXLMRFEMSA-N", "inchi": "InChI=1S/C18H34N2O6/c1-5-6-7-8-9-10-19-12(11-13(21)20-22)14-15(23-4)16-17(24-14)26-18(2,3)25-16/h12,14-17,19,22H,5-11H2,1-4H3,(H,20,21)/t12?,14-,15+,16-,17-/m1/s1", "smiles": "CCCCCCCNC(CC(=O)NO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC"}, {"compound_id": 2123736, "pref_name": "DOLASETRON MESYLATE", "inchikey": "QTFFGPOXNNGTGZ-LIFGOUTFSA-N", "inchi": "InChI=1S/C19H20N2O3.CH4O3S.H2O/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;1-5(2,3)4;/h1-4,9,11-14,20H,5-8,10H2;1H3,(H,2,3,4);1H2/t11-,12-,13+,14+;;", "smiles": "CS(=O)(=O)O.O.O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12"}, {"compound_id": 3430713, "pref_name": "1-CYCLOPROPYL-1,4-DIHYDRO-6-NITRO-4-OXO-7-THIOMORPHOLINOQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "FMLWFUSOJKCLII-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O5S/c21-16-11-7-15(20(24)25)14(18-3-5-26-6-4-18)8-13(11)19(10-1-2-10)9-12(16)17(22)23/h7-10H,1-6H2,(H,22,23)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(N4CCSCC4)c(cc3C1=O)[N+](=O)[O-]"}, {"compound_id": 3445694, "pref_name": "3-[2-(1,3-BENZOTHIAZOL-2-YL)HYDRAZINYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE", "inchikey": "UHTRREBVJDKNTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N4OS/c20-14-13(9-5-1-2-6-10(9)16-14)18-19-15-17-11-7-3-4-8-12(11)21-15/h1-8H,(H,17,19)(H,16,18,20)", "smiles": "O=C1Nc2ccccc2/C/1=N/Nc3nc4ccccc4s3"}, {"compound_id": 3225114, "pref_name": "N-(2-(DIMETHYLAMINO)ETHYL)METHACRYLAMIDE", "inchikey": "DCBBWYIVFRLKCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O/c1-7(2)8(11)9-5-6-10(3)4/h1,5-6H2,2-4H3,(H,9,11)", "smiles": "CN(C)CCNC(=O)C(=C)C"}, {"compound_id": 3199294, "pref_name": "1,4-BIS(DIBROMOMETHYL)BENZENE", "inchikey": "VIQBABDKNOOCQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4,7-8H", "smiles": "BrC(Br)c1ccc(cc1)C(Br)Br"}, {"compound_id": 3232972, "pref_name": "CYCLOHEXANECARBOXYLIC ACID, ETHYL ESTER", "inchikey": "JJOYCHKVKWDMEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3", "smiles": "CCOC(=O)C1CCCCC1"}, {"compound_id": 3456321, "pref_name": "(E)-2-(5-METHOXY-2-PHENOXYPHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "UWPCGCBUJLJJAW-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H18N2O4/c1-18-17(20)16(19-22-3)14-11-13(21-2)9-10-15(14)23-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,18,20)/b19-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1cc(OC)ccc1Oc2ccccc2"}, {"compound_id": 3456330, "pref_name": "(E/Z)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(5-METHYLISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "YJMFXRBBLLGFNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O3/c1-14-9-10-15(2)20(11-14)25-13-17-7-5-6-8-18(17)21(23-24-4)19-12-16(3)26-22-19/h5-12H,13H2,1-4H3", "smiles": "CO\\N=C(\\c1cc(C)on1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3249687, "pref_name": "N-(4-CHLORO-2-METHOXYPHENYL)-2-[(2-METHOXY-4-NITROPHENYL)AZO]-3-OXOBUTYRAMIDE", "inchikey": "MHMHZXRIMSWENT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17ClN4O6/c1-10(24)17(18(25)20-13-6-4-11(19)8-15(13)28-2)22-21-14-7-5-12(23(26)27)9-16(14)29-3/h4-9,17H,1-3H3,(H,20,25)", "smiles": "O=C(NC1=CC=C(Cl)C=C1OC)C(N=NC2=CC=C(C=C2OC)[N+](=O)[O-])C(=O)C"}, {"compound_id": 3447442, "pref_name": "3-(4-CHLORO-2-FLUORO-5-(PENTAN-3-YLOXY)PHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "WGACZWNDTCGWPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClFNO4/c1-5-10(6-2)23-14-8-13(12(19)7-11(14)18)20-16(21)15(9(3)4)24-17(20)22/h7-8,10H,5-6H2,1-4H3", "smiles": "CCC(CC)Oc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Cl"}, {"compound_id": 3434126, "pref_name": "N,N'-DISULFANEDIYLBIS(N'-BENZOYL-N'-TERT-BUTYL-4-CHLOROBENZOHYDRAZIDE)", "inchikey": "PAZVFIROSKFALL-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H36Cl2N4O4S2/c1-35(2,3)39(31(43)25-13-9-7-10-14-25)41(33(45)27-17-21-29(37)22-18-27)47-48-42(34(46)28-19-23-30(38)24-20-28)40(36(4,5)6)32(44)26-15-11-8-12-16-26/h7-24H,1-6H3", "smiles": "CC(C)(C)N(N(SSN(N(C(=O)c1ccccc1)C(C)(C)C)C(=O)c2ccc(Cl)cc2)C(=O)c3ccc(Cl)cc3)C(=O)c4ccccc4"}, {"compound_id": 3442297, "pref_name": "BENZYL 3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-1H-PYRROLE-2-CARBOXYLATE", "inchikey": "TYVSDUKOJIKOJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12BrClN2O2/c20-16-15(10-22)17(13-6-8-14(21)9-7-13)23-18(16)19(24)25-11-12-4-2-1-3-5-12/h1-9,23H,11H2", "smiles": "Clc1ccc(cc1)c2[nH]c(C(=O)OCc3ccccc3)c(Br)c2C#N"}, {"compound_id": 3451020, "pref_name": "N,4-O,10-O,15-O-TETRAMETHYLRYANODINE", "inchikey": "BXLDWDWPUYJUFH-MHBQMSDQSA-N", "inchi": "InChI=1S/C29H43NO9/c1-16(2)26(33)21(38-20(31)18-11-10-14-30(18)6)28(37-9)22(4)15-25(36-8)23(26,5)29(28,34)27(39-25)19(35-7)17(3)12-13-24(22,27)32/h10-11,14,16-17,19,21,32-34H,12-13,15H2,1-9H3/t17-,19+,21+,22-,23-,24-,25-,26+,27+,28+,29-/m0/s1", "smiles": "CO[C@@H]1[C@@H](C)CC[C@]2(O)[C@]3(C)C[C@]4(OC)O[C@]12[C@@]5(O)[C@]4(C)[C@@](O)(C(C)C)[C@@H](OC(=O)c6cccn6C)[C@@]35OC"}, {"compound_id": 3197890, "pref_name": "ETHYL 2-METHYL-6-PROPYLNICOTINATE", "inchikey": "WEOJOGGMINAUKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-4-6-10-7-8-11(9(3)13-10)12(14)15-5-2/h7-8H,4-6H2,1-3H3", "smiles": "CCCc1ccc(C(=O)OCC)c(C)n1"}, {"compound_id": 3199389, "pref_name": "CHLORIMURON", "inchikey": "RIUXZHMCCFLRBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)", "smiles": "COc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C(O)=O)n1"}, {"compound_id": 3221104, "pref_name": "C15 ALCOHOL, 4 EO, 5 PO", "inchikey": "HAVUEWGIPYYCRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H78O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-43-29-34(2)45-31-36(4)47-33-38(6)48-32-37(5)46-30-35(3)44-28-27-42-26-25-41-24-23-40-22-20-39/h34-39H,7-33H2,1-6H3", "smiles": "CCCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3222778, "pref_name": "N,N'-BIS(1,3-DIMETHYLBUTYLIDENE)-2-METHYLCYCLOHEXANE-1,3-DIAMINE", "inchikey": "DCXGXYQSQMUIQO-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36N2/c1-13(2)11-15(5)20-18-9-8-10-19(17(18)7)21-16(6)12-14(3)4/h13-14,17-19H,8-12H2,1-7H3", "smiles": "N(=C(C)CC(C)C)C1CCCC(N=C(C)CC(C)C)C1C"}, {"compound_id": 3204167, "pref_name": "3,5-DIMETHOXY-4-(2-METHOXYETHOXY)BENZALDEHYDE", "inchikey": "HZEDXSOUEKTFMT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O5/c1-14-4-5-17-12-10(15-2)6-9(8-13)7-11(12)16-3/h6-8H,4-5H2,1-3H3", "smiles": "O=CC1=CC(OC)=C(OCCOC)C(OC)=C1"}, {"compound_id": 3223802, "pref_name": "4-CHLOROOCTANE", "inchikey": "SRGMFDQMGOZQPO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17Cl/c1-3-5-7-8(9)6-4-2/h8H,3-7H2,1-2H3", "smiles": "ClC(CCC)CCCC"}, {"compound_id": 2123242, "pref_name": "BUCLIZINE HYDROCHLORIDE", "inchikey": "SDBHDSZKNVDKNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33ClN2.2ClH/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;;/h4-16,27H,17-21H2,1-3H3;2*1H", "smiles": "CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.Cl.Cl"}, {"compound_id": 2318924, "pref_name": "ESMIRTAZAPINE MALEATE", "inchikey": "RPUBHMMISKEXSR-MLCLTIQSSA-N", "inchi": "InChI=1S/C17H19N3.C4H4O4/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;5-3(6)1-2-4(7)8/h2-8,16H,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m1./s1", "smiles": "CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3429002, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(ACETYLOXY)-15-{[(2R,3S)-3-(4-BENZOYLPHENYL)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}-2-HYDROXYPROPANOYL]OXY}-1,9,12-TRIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "OMQAQZGDRCRRBT-UPTBTMBVSA-N", "inchi": "InChI=1S/C50H57NO15/c1-26-32(63-44(59)39(56)36(51-45(60)66-46(3,4)5)28-19-21-30(22-20-28)37(54)29-15-11-9-12-16-29)24-50(61)42(64-43(58)31-17-13-10-14-18-31)40-48(8,41(57)38(55)35(26)47(50,6)7)33(53)23-34-49(40,25-62-34)65-27(2)52/h9-22,32-34,36,38-40,42,53,55-56,61H,23-25H2,1-8H3,(H,51,60)/t32-,33-,34+,36-,38+,39+,40-,42-,48+,49-,50+/m0/s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(cc6)C(=O)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C"}, {"compound_id": 3250290, "pref_name": "5-BROMOTHIOPHENE-2-CARBALDEHYDE", "inchikey": "GFBVUFQNHLUCPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3BrOS/c6-5-2-1-4(3-7)8-5/h1-3H", "smiles": "Brc1ccc(s1)C=O"}, {"compound_id": 3209618, "pref_name": "16,20,25-TRIHYDROXY-9,10,14-TRIMETHYL-1,11,22-TRIOXO-4,9-CYCLO-9,10-SECOCHOLESTA-2,5,23-TRIEN-2-YL HEXOPYRANOSIDE (CUCURBITACINE I GLUCOSIDE)", "inchikey": "LIIOJBIJVPGVGO-HPCBBFKLSA-N", "inchi": "InChI=1S/C36H52O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10,14-16H2,1-8H3/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1", "smiles": "C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O"}, {"compound_id": 3451759, "pref_name": "ETHYL 2-(2-OXO-3-(2-PHENOXYACETAMIDO)-4-STYRYLAZETIDIN-1-YL)-3-PHENYLPROPANOATE", "inchikey": "NMXNARSXNSPCMN-VHEBQXMUSA-N", "inchi": "InChI=1S/C30H30N2O5/c1-2-36-30(35)26(20-23-14-8-4-9-15-23)32-25(19-18-22-12-6-3-7-13-22)28(29(32)34)31-27(33)21-37-24-16-10-5-11-17-24/h3-19,25-26,28H,2,20-21H2,1H3,(H,31,33)/b19-18+", "smiles": "CCOC(=O)C(Cc1ccccc1)N2C(\\C=C\\c3ccccc3)C(NC(=O)COc4ccccc4)C2=O"}, {"compound_id": 3431722, "pref_name": "HYDROXYPHENYL PROPIONIC ACID", "inchikey": "NMHMNPHRMNGLLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)", "smiles": "OC(=O)CCc1ccc(O)cc1"}, {"compound_id": 3452289, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-6,9A,11A-TRIMETHYL-7-OXO-2,3,3A,3B,4,5,7,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "YKTBZEAZRCZTMY-KCQAWASRSA-N", "inchi": "InChI=1S/C24H36N2O2/c1-6-26(7-2)22(28)19-9-8-17-16-14-25-21-15(3)20(27)11-13-24(21,5)18(16)10-12-23(17,19)4/h11,13,16-19,25H,6-10,12,14H2,1-5H3/t16-,17-,18-,19+,23-,24+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3435931, "pref_name": "N,N'-(PENTANE-1,5-DIYL)DIMETHANESULFONAMIDE", "inchikey": "QJENOVNELHFCOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2O4S2/c1-14(10,11)8-6-4-3-5-7-9-15(2,12)13/h8-9H,3-7H2,1-2H3", "smiles": "CS(=O)(=O)NCCCCCNS(=O)(=O)C"}, {"compound_id": 3251784, "pref_name": "4-(4-ETHOXYPHENYL)-4-OXOBUTANOIC ACID", "inchikey": "HXMFVOXVXQBEEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)", "smiles": "CCOC1=CC=C(C=C1)C(=O)CCC(=O)O"}, {"compound_id": 3220117, "pref_name": "BENZENESULFONIC ACID, 5-(ACETYLAMINO)-2-AMINO-", "inchikey": "PHRVJZNHPVJYOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O4S/c1-5(11)10-6-2-3-7(9)8(4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)", "smiles": "CC(=O)Nc1cc(c(N)cc1)S(=O)(=O)O"}, {"compound_id": 3214726, "pref_name": "2,4,6,8-TETRAMETHYLCYCLOTETRASILOXANE", "inchikey": "BQYPERTZJDZBIR-UHFFFAOYSA-N", "inchi": "InChI=1/C4H16O4Si4/c1-9-5-10(2)7-12(4)8-11(3)6-9/h9-12H,1-4H3", "smiles": "O1[SiH](O[SiH](O[SiH](O[SiH]1C)C)C)C"}, {"compound_id": 3439343, "pref_name": "2-(2-CHLOROETHYL)-5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-2H-1,2,3-TRIAZOLE", "inchikey": "BELJXNCKIBYENW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl4N3/c17-7-8-23-21-15(10-1-3-11(18)4-2-10)16(22-23)13-6-5-12(19)9-14(13)20/h1-6,9H,7-8H2", "smiles": "ClCCn1nc(c2ccc(Cl)cc2)c(n1)c3ccc(Cl)cc3Cl"}, {"compound_id": 3222641, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-HYDROXY-", "inchikey": "XDWATWCCUTYUDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClNO4/c1-24-17-10-18(25-2)15(9-14(17)20)21-19(23)13-7-11-5-3-4-6-12(11)8-16(13)22/h3-10,22H,1-2H3,(H,21,23)", "smiles": "COc1cc(OC)c(NC(=O)c2cc3ccccc3cc2O)cc1Cl"}, {"compound_id": 3455829, "pref_name": "2-(2-CHLOROPHENOXY)-1-(2,2-DIMETHYL-5-(P-TOLYLAMINO)-1,3,4-THIADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "DUHKJZJBILYDGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3O2S/c1-13-8-10-14(11-9-13)21-18-22-23(19(2,3)26-18)17(24)12-25-16-7-5-4-6-15(16)20/h4-11H,12H2,1-3H3,(H,21,22)", "smiles": "Cc1ccc(NC2=NN(C(=O)COc3ccccc3Cl)C(C)(C)S2)cc1"}, {"compound_id": 3260531, "pref_name": "1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUORO-N-(2-HYDROXYETHYL)HEXANE-1-SULFONAMIDE", "inchikey": "FYLNQBRDGGUBGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6F13NO3S/c9-3(10,5(13,14)7(17,18)19)4(11,12)6(15,16)8(20,21)26(24,25)22-1-2-23/h22-23H,1-2H2", "smiles": "FC(C(F)(F)F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(NCCO)=O"}, {"compound_id": 3252732, "pref_name": "8-QUINOLINESULFONIC ACID", "inchikey": "SXVRECLPTCOMIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO3S/c11-14(12,13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H,11,12,13)", "smiles": "OS(=O)(=O)c1cccc2cccnc12"}, {"compound_id": 3444325, "pref_name": "2-((1R,4AS,10AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,5,6,7,8,9,10,10A-DODECAHYDROPHENANTHREN-1-YL)ETHANOL", "inchikey": "RUNBEVJHHPAKJI-FYBUIRDTSA-N", "inchi": "InChI=1S/C21H36O/c1-15(2)16-6-8-18-17(14-16)7-9-19-20(3,12-13-22)10-5-11-21(18,19)4/h15-16,19,22H,5-14H2,1-4H3/t16?,19-,20+,21+/m0/s1", "smiles": "CC(C)C1CCC2=C(CC[C@H]3[C@@](C)(CCO)CCC[C@]23C)C1"}, {"compound_id": 3446944, "pref_name": "N-ETHYL-1-METHYL-3-(4-METHYLBENZYLOXY)-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "YVMMSKWJHOOKRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O2/c1-5-11-21(6-2)18(22)16-12-20(4)19-17(16)23-13-15-9-7-14(3)8-10-15/h7-10,12H,5-6,11,13H2,1-4H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCc2ccc(C)cc2"}, {"compound_id": 3214240, "pref_name": "SERMETACIN", "inchikey": "AUDFHJLSHQWFQQ-SFHVURJKSA-N", "inchi": "InChI=1S/C22H21ClN2O6/c1-12-16(10-20(27)24-18(11-26)22(29)30)17-9-15(31-2)7-8-19(17)25(12)21(28)13-3-5-14(23)6-4-13/h3-9,18,26H,10-11H2,1-2H3,(H,24,27)(H,29,30)/t18-/m0/s1", "smiles": "COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)N[C@@H](CO)C(=O)O"}, {"compound_id": 3227660, "pref_name": "5'-ACETYL-2',3'-ISOPROPYLENADENOSINE", "inchikey": "AGPPMENETHBDES-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19N5O5/c1-7(21)22-4-8-10-11(25-15(2,3)24-10)14(23-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14H,4H2,1-3H3,(H2,16,17,18)", "smiles": "O=C(OCC1OC(N2C=NC=3C(=NC=NC32)N)C4OC(OC14)(C)C)C"}, {"compound_id": 2125444, "pref_name": "THIAMINE HYDROCHLORIDE", "inchikey": "DPJRMOMPQZCRJU-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1", "smiles": "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-]"}, {"compound_id": 3205370, "pref_name": "1-(1H-INDOL-3-YL)PROPAN-2-AMINE", "inchikey": "QSQQQURBVYWZKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3", "smiles": "CC(CC1=CNC2=CC=CC=C21)N"}, {"compound_id": 3206414, "pref_name": "2H-AZEPIN-2-ONE, 1,1'-(1,3-PHENYLENEDICARBONYL)BIS[HEXAHYDRO-", "inchikey": "HXZRLUTUNSQNCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O4/c23-17-10-3-1-5-12-21(17)19(25)15-8-7-9-16(14-15)20(26)22-13-6-2-4-11-18(22)24/h7-9,14H,1-6,10-13H2", "smiles": "O=C(N1CCCCCC1=O)c1cccc(c1)C(=O)N1CCCCCC1=O"}, {"compound_id": 3446019, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL PYRIDINE-3-CARBOXYLATE", "inchikey": "PHIZZROKZABMQZ-JKZNWJFHSA-N", "inchi": "InChI=1S/C46H50N2O14/c1-24-30(60-42(56)35(52)34(27-14-9-7-10-15-27)48-40(54)28-16-11-8-12-17-28)21-46(57)39(61-41(55)29-18-13-19-47-22-29)37-44(6,31(51)20-32-45(37,23-58-32)62-26(3)50)38(53)36(59-25(2)49)33(24)43(46,4)5/h7-19,22,30-32,34-37,39,51-52,57H,20-21,23H2,1-6H3,(H,48,54)/t30-,31-,32+,34-,35+,36+,37-,39-,44+,45-,46+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccnc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3460565, "pref_name": "6-CHLORO-N-(6-(4-NITROPHENYL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOL-3-YL)BENZO[D]THIAZOL-2-AMINE", "inchikey": "LNUVKBVXLAEFAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8ClN7O2S2/c17-9-3-6-11-12(7-9)27-15(18-11)19-14-20-21-16-23(14)22-13(28-16)8-1-4-10(5-2-8)24(25)26/h1-7H,(H,18,19,20)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nn3c(Nc4nc5ccc(Cl)cc5s4)nnc3s2"}, {"compound_id": 3426921, "pref_name": "4-DIMETHYLAMINO-BUT-2-ENOIC ACID [4-(3-BROMO-PHENYLAMINO)-3-CYANO-QUINOLIN-6-YL]-AMIDE ", "inchikey": "ABDIOQXDBJMGHB-QPJJXVBHSA-N", "inchi": "InChI=1S/C22H20BrN5O/c1-28(2)10-4-7-21(29)26-18-8-9-20-19(12-18)22(15(13-24)14-25-20)27-17-6-3-5-16(23)11-17/h3-9,11-12,14H,10H2,1-2H3,(H,25,27)(H,26,29)/b7-4+", "smiles": "CN(C)C\\C=C\\C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1"}, {"compound_id": 3259700, "pref_name": "9,9-BIS[2-(2-METHOXYETHOXY)ETHOXY]-2,5,8-TRIOXA-9-SILADODECAN-12-THIOL", "inchikey": "RRBCERZNBADYMC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H40O9SSi/c1-19-5-8-22-11-14-25-29(18-4-17-28,26-15-12-23-9-6-20-2)27-16-13-24-10-7-21-3/h28H,4-18H2,1-3H3", "smiles": "SCCC[Si](OCCOCCOC)(OCCOCCOC)OCCOCCOC"}, {"compound_id": 3243322, "pref_name": "7-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID", "inchikey": "NVKAHBFPKVINGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13)", "smiles": "OC(=O)c1cc2c([nH]1)c(Cl)ccc2"}, {"compound_id": 3227167, "pref_name": "1,5-BIS(5-NITRO-2-FURYL)PENTA-1,4-DIEN-3-ONE", "inchikey": "LUWVSMYASMXSJY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8N2O7/c16-9(1-3-10-5-7-12(21-10)14(17)18)2-4-11-6-8-13(22-11)15(19)20/h1-8H", "smiles": "O=C(C=CC=1OC(=CC1)[N+](=O)[O-])C=CC=2OC(=CC2)[N+](=O)[O-]"}, {"compound_id": 3223022, "pref_name": "2,3-DIMETHYLCYCLOHEXAN-1-ONE", "inchikey": "OZCVOEUWYVVVME-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c1-6-4-3-5-8(9)7(6)2/h6-7H,3-5H2,1-2H3", "smiles": "O=C1CCCC(C)C1C"}, {"compound_id": 3220411, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, BUTYL 2-PROPENYL ESTER", "inchikey": "DIGXOCVEAAIPAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O4/c1-3-5-9-15-11(13)7-6-10(12)14-8-4-2/h4,6-7H,2-3,5,8-9H2,1H3/b7-6-", "smiles": "CCCCOC(=O)/C=CC(=O)OCC=C"}, {"compound_id": 3217285, "pref_name": "N-OXIDE-ZOPICLONE", "inchikey": "IPTIKKTXLHVRKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN6O4/c1-24(27)8-6-22(7-9-24)17(26)28-16-14-13(19-4-5-20-14)15(25)23(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3", "smiles": "CN1(=O)CCN(CC1)C(=O)OC1c2c(C(=O)N1c1ccc(cn1)Cl)nccn2"}, {"compound_id": 3221621, "pref_name": "1-(3,5-DIMETHOXYPHENYL)ETHAN-1-ONE", "inchikey": "YJKHOUIVWKQRSL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3", "smiles": "O=C(C=1C=C(OC)C=C(OC)C1)C"}, {"compound_id": 3260699, "pref_name": "(R)-GLYCIDYL BUTYRATE", "inchikey": "YLNSNVGRSIOCEU-ZCFIWIBFSA-N", "inchi": "InChI=1S/C7H12O3/c1-2-3-7(8)10-5-6-4-9-6/h6H,2-5H2,1H3/t6-/m1/s1", "smiles": "CCCC(=O)OC[C@H]1CO1"}, {"compound_id": 3201864, "pref_name": "2-[[6-[[4-CHLORO-6-[(3-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3-SULPHO-2-NAPHTHYL]AZO]NAPHTHALENE-1-SULPHONIC ACID", "inchikey": "RTMINIWFYHCJQI-UHFFFAOYSA-N", "inchi": "InChI=1/C29H20ClN7O10S3/c30-27-33-28(31-17-5-3-6-19(14-17)48(39,40)41)35-29(34-27)32-18-9-10-20-16(12-18)13-23(49(42,43)44)24(25(20)38)37-36-22-11-8-15-4-1-2-7-21(15)26(22)50(45,46)47/h1-14,38H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,31,32,33,34,35)", "smiles": "O=S(=O)(O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC=3C=CC4=C(O)C(N=NC=5C=CC=6C=CC=CC6C5S(=O)(=O)O)=C(C=C4C3)S(=O)(=O)O"}, {"compound_id": 3458111, "pref_name": "3-N-BUTYL-3,4,5,6,7,8,9,10-OCTAHYDRO-4-IMINO-5-PHENYLPYRIMIDO[4,5-B]QUINOLINE-2(1H)-THIONE", "inchikey": "AQXSYPKTWVKWBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N4S/c1-2-3-13-25-19(22)18-17(14-9-5-4-6-10-14)15-11-7-8-12-16(15)23-20(18)24-21(25)26/h4-6,9-10,17,22-23H,2-3,7-8,11-13H2,1H3,(H,24,26)", "smiles": "CCCCN1C(=S)NC2=C(C(C3=C(CCCC3)N2)c4ccccc4)C1=N"}, {"compound_id": 3442013, "pref_name": "1-BENZYL-2-(NITRO(THIOCYANATO)METHYLENE)IMIDAZOLIDINE", "inchikey": "ZACRPFUCVFVVGT-VAWYXSNFSA-N", "inchi": "InChI=1S/C12H12N4O2S/c13-9-19-12(16(17)18)11-14-6-7-15(11)8-10-4-2-1-3-5-10/h1-5,14H,6-8H2/b12-11+", "smiles": "[O-][N+](=O)\\C(=C/1\\NCCN1Cc2ccccc2)\\SC#N"}, {"compound_id": 3230212, "pref_name": "METHYL 3-(LAURYLTHIO)PROPIONATE", "inchikey": "VSIGYUOJAOCSKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2S/c1-3-4-5-6-7-8-9-10-11-12-14-19-15-13-16(17)18-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCSCCC(=O)OC"}, {"compound_id": 3225703, "pref_name": "CYTOSINE-5-CARBOXYLIC ACID", "inchikey": "BLQMCTXZEMGOJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)", "smiles": "Nc1c(cnc(=O)[nH]1)C(=O)O"}, {"compound_id": 2321350, "pref_name": "SUCCINOBUCOL", "inchikey": "RKSMVPNZHBRNNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)", "smiles": "CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1"}, {"compound_id": 3444037, "pref_name": "(E)-N-(2-(4-AMINOPHENYL)-2-HYDROXYETHYL)-3-(4-NITROPHENYL)ACRYLAMIDE", "inchikey": "RGHAZUGJFZHQTG-XCVCLJGOSA-N", "inchi": "InChI=1S/C17H17N3O4/c18-14-6-4-13(5-7-14)16(21)11-19-17(22)10-3-12-1-8-15(9-2-12)20(23)24/h1-10,16,21H,11,18H2,(H,19,22)/b10-3+", "smiles": "Nc1ccc(cc1)C(O)CNC(=O)\\C=C\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3223155, "pref_name": "3-ETHYNYLANILINE", "inchikey": "NNKQLUVBPJEUOR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2", "smiles": "C#CC1=CC=CC(N)=C1"}, {"compound_id": 3198967, "pref_name": "METHYL 3-ACETYL-2,2-DIMETHYLCYCLOBUTANEACETATE", "inchikey": "DVAHCHCZPNEYNF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O3/c1-7(12)9-5-8(11(9,2)3)6-10(13)14-4/h8-9H,5-6H2,1-4H3", "smiles": "O=C(OC)CC1CC(C(=O)C)C1(C)C"}, {"compound_id": 3248831, "pref_name": "HOMO-TIENILIC ALCOHOL", "inchikey": "UGJUNCJBZLALDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12Cl2O3S/c15-12-9(14(18)11-3-1-8-20-11)4-5-10(13(12)16)19-7-2-6-17/h1,3-5,8,17H,2,6-7H2", "smiles": "c1cc(C(=O)c2ccc(c(c2Cl)Cl)OCCCO)sc1"}, {"compound_id": 2127891, "pref_name": "PRACINOSTAT", "inchikey": "JHDKZFFAIZKUCU-ZRDIBKRKSA-N", "inchi": "InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+", "smiles": "CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC"}, {"compound_id": 3446631, "pref_name": "2,2-DIBROMO-3,3-DIMETHYL-N-(5-(PERFLUOROBUTYL)-1,3,4-THIADIAZOL-2-YL)BUTANAMIDE", "inchikey": "CSXCUOMWQLQRRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Br2F9N3OS/c1-7(2,3)8(13,14)4(27)24-6-26-25-5(28-6)9(15,16)10(17,18)11(19,20)12(21,22)23/h1-3H3,(H,24,26,27)", "smiles": "CC(C)(C)C(Br)(Br)C(=O)Nc1nnc(s1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3227176, "pref_name": "4,4-DIETHOXYBUTANENITRILE", "inchikey": "DRZCPHGVEATLFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-6H2,1-2H3", "smiles": "CCOC(CCC#N)OCC"}, {"compound_id": 3219681, "pref_name": "3ALPHA-ANDROSTANEDIOL", "inchikey": "CBMYJHIOYJEBSB-KHOSGYARSA-N", "inchi": "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3235490, "pref_name": "3-PYRIDINECARBONITRILE, 5-[(2-CYANO-4-NITROPHENYL)AZO]-6-[(2-HYDROXYETHYL)AMINO]-4-METHYL-2-[[3-(2-PHENOXYETHOXY)PROPYL]AMINO]-", "inchikey": "BIDDYYRWQMXLEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N8O5/c1-19-23(18-29)26(30-10-5-13-39-14-15-40-22-6-3-2-4-7-22)32-27(31-11-12-36)25(19)34-33-24-9-8-21(35(37)38)16-20(24)17-28/h2-4,6-9,16,36H,5,10-15H2,1H3,(H2,30,31,32)/b34-33+", "smiles": "Cc1c(N=Nc2c(cc(cc2)[N+](=O)[O-])C#N)c(NCCO)nc(NCCCOCCOc2ccccc2)c1C#N"}, {"compound_id": 3226969, "pref_name": "STA-6DC", "inchikey": "NGSXGKJEAWECPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O7S/c19-17(20)4-2-1-3-12-5-6-13(7-10-18(21)22)15-9-8-14(11-16(12)15)26(23,24)25/h8-9,11-13H,1-7,10H2,(H,19,20)(H,21,22)(H,23,24,25)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCC(=O)O)CCCCC(=O)O"}, {"compound_id": 3197804, "pref_name": "SELENIOUS ACID, PHENYLMETHYL ESTER", "inchikey": "CIRSPEUSOBVYGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3Se/c8-11(9)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)", "smiles": "O[Se](=O)OCC1=CC=CC=C1"}, {"compound_id": 2127957, "pref_name": "PYRIDOXAMINE", "inchikey": "NHZMQXZHNVQTQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3", "smiles": "Cc1ncc(CO)c(CN)c1O"}, {"compound_id": 3252313, "pref_name": "4'-METHOXYHEXANOPHENONE", "inchikey": "GDNTZLJAPCYKJR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-3-4-5-6-13(14)11-7-9-12(15-2)10-8-11/h7-10H,3-6H2,1-2H3", "smiles": "O=C(C1=CC=C(OC)C=C1)CCCCC"}, {"compound_id": 3452772, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(2-BENZAMIDOACETAMIDO)PROPANETHIOATE", "inchikey": "ARJPYECHSRSYJH-VQTJNVASSA-N", "inchi": "InChI=1S/C27H28N2O3S/c1-19(17-21-13-15-23(16-14-21)22-9-5-3-6-10-22)33-27(32)20(2)29-25(30)18-28-26(31)24-11-7-4-8-12-24/h3-16,19-20H,17-18H2,1-2H3,(H,28,31)(H,29,30)/t19-,20+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)CNC(=O)c3ccccc3"}, {"compound_id": 3457734, "pref_name": "6-(CYCLOHEXYLMETHOXY)-N2-(3-(METHYLTHIO)PHENYL)-5-NITROSOPYRIMIDINE-2,4-DIAMINE", "inchikey": "IVRFZKIYEBJQSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N5O2S/c1-26-14-9-5-8-13(10-14)20-18-21-16(19)15(23-24)17(22-18)25-11-12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7,11H2,1H3,(H3,19,20,21,22)", "smiles": "CSc1cccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)c1"}, {"compound_id": 3221747, "pref_name": "17-A,21-DIHYDROXY-5-\u00df-PREGNANE-3,11,20-TRIONE 21-ACETATE", "inchikey": "AZCNJEFLSOQGST-UHFFFAOYSA-N", "inchi": "InChI=1/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14,16-17,20,28H,4-12H2,1-3H3", "smiles": "CC(=O)OCC(=O)C1(O)CCC2C3CCC4CC(=O)CCC4(C)C3C(=O)CC12C"}, {"compound_id": 3218209, "pref_name": "PYROPHYLLITE (= NATURAL ALUMINIUM SILICATE)", "inchikey": "COMOYPSTCCFOIE-UHFFFAOYSA-N", "inchi": "InChI=1S/Al.3H2O3Si/c;3*1-4(2)3/h;3*1-2H/q+3;;;", "smiles": "[Al+3].O[Si](O)=O.O[Si](O)=O.O[Si](O)=O"}, {"compound_id": 3453324, "pref_name": "N-(3,5-DICHLOROPHENYL)CYANAMIDE", "inchikey": "JPFXHMSSRJRACX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2N2/c8-5-1-6(9)3-7(2-5)11-4-10/h1-3,11H", "smiles": "Clc1cc(Cl)cc(NC#N)c1"}, {"compound_id": 3443158, "pref_name": "2-ISONICOTINOYL-N-(2-(TRIFLUOROMETHYL)PHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "SVQXVBIUHDEYEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N4OS/c15-14(16,17)10-3-1-2-4-11(10)19-13(23)21-20-12(22)9-5-7-18-8-6-9/h1-8H,(H,20,22)(H2,19,21,23)", "smiles": "FC(F)(F)c1ccccc1NC(=S)NNC(=O)c2ccncc2"}, {"compound_id": 3229114, "pref_name": "O-(TRIFLUOROMETHYL)BENZALDEHYDE", "inchikey": "ZDVRPKUWYQVVDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-5H", "smiles": "FC(F)(F)c1ccccc1C=O"}, {"compound_id": 3435006, "pref_name": "N-(6-(2-CHLOROPHENOXY)PYRIDAZIN-3-YLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "LFHYJWBWEKMFRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11ClF2N4O3/c19-10-4-1-2-7-13(10)28-15-9-8-14(24-25-15)22-18(27)23-17(26)16-11(20)5-3-6-12(16)21/h1-9H,(H2,22,23,24,26,27)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Oc3ccccc3Cl)nn2"}, {"compound_id": 3454316, "pref_name": "4-METHYL-N-(1-MORPHOLINOHEPTYLIDENE)BENZENESULFONAMIDE", "inchikey": "KNYBJDPRSBRQPE-HNENSFHCSA-N", "inchi": "InChI=1S/C18H28N2O3S/c1-3-4-5-6-7-18(20-12-14-23-15-13-20)19-24(21,22)17-10-8-16(2)9-11-17/h8-11H,3-7,12-15H2,1-2H3/b19-18-", "smiles": "CCCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N2CCOCC2"}, {"compound_id": 2128423, "pref_name": "TEPOTINIB", "inchikey": "AHYMHWXQRWRBKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3", "smiles": "CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1"}, {"compound_id": 3436269, "pref_name": "4-[5-(2,5-DIMETHOXYPHENYL)-[1,2,4]OXADIAZOL-3-YL]-PYRIDINE", "inchikey": "GMESTJAVTTXAQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O3/c1-19-11-3-4-13(20-2)12(9-11)15-17-14(18-21-15)10-5-7-16-8-6-10/h3-9H,1-2H3", "smiles": "COc1ccc(OC)c(c1)c2onc(n2)c3ccncc3"}, {"compound_id": 3443981, "pref_name": "TRANS-(2-BENZHYDRYL-L,3-DIOXAN-5-YL)(DIMETHYL)SULFOIIIUM PERCHLORATE ", "inchikey": "QQOPEXWGDDJPPJ-HPGRIBHPSA-M", "inchi": "InChI=1S/C19H23O2S.ClHO4/c1-22(2)17-13-20-19(21-14-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;2-1(3,4)5/h3-12,17-19H,13-14H2,1-2H3;(H,2,3,4,5)/q+1;/p-1/t17-,19-;", "smiles": "C[S+](C)[C@@H]1CO[C@H](OC1)C(c2ccccc2)c3ccccc3.[O-]Cl(=O)(=O)=O"}, {"compound_id": 3431095, "pref_name": "N'-BENZYLIDENE ISONICOTINOHYDRAZIDE", "inchikey": "UFMAHOLDSCSFMC-XNTDXEJSSA-N", "inchi": "InChI=1S/C13H11N3O/c17-13(12-6-8-14-9-7-12)16-15-10-11-4-2-1-3-5-11/h1-10H,(H,16,17)/b15-10+", "smiles": "O=C(N\\N=C\\c1ccccc1)c2ccncc2"}, {"compound_id": 3254954, "pref_name": "DISODIUM (5OR8)-[[3-[[4-[(3-CHLORO-2-METHYL-5-SULPHONATOPHENYL)AZO]-3-METHYLPHENYL]AZO]-2,6-DIHYDROXYPHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "NGTUDFOLUJJLHT-SDNMHQMHSA-N", "inchi": "InChI=1S/C30H23ClN6O8S2/c1-16-12-19(6-9-24(16)33-36-27-15-21(47(43,44)45)14-23(31)17(27)2)32-35-26-10-11-28(38)29(30(26)39)37-34-25-5-3-4-18-13-20(46(40,41)42)7-8-22(18)25/h3-15,26,29H,1-2H3,(H,40,41,42)(H,43,44,45)/b35-32+,36-33?,37-34+", "smiles": "[Na+].[Na+].Cc1cc(NN=C2C=CC(=O)C(=N/Nc3cccc4cc(ccc34)[S]([O-])(=O)=O)/C2=O)ccc1N=Nc5cc(cc(Cl)c5C)[S]([O-])(=O)=O"}, {"compound_id": 3429825, "pref_name": "5-METHOXY-7-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "CRXUROREGJAECD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c1-7-5-8-9(13)3-4-10(14)12(8)11(6-7)15-2/h3-6H,1-2H3", "smiles": "COc1cc(C)cc2C(=O)C=CC(=O)c12"}, {"compound_id": 3220213, "pref_name": "N-[1-PHENYL-3-PIPERIDINOPROPYL]BENZAMIDE", "inchikey": "LFWBLDXRNPQFIF-UHFFFAOYSA-N", "inchi": "InChI=1/C21H26N2O/c24-21(19-12-6-2-7-13-19)22-20(18-10-4-1-5-11-18)14-17-23-15-8-3-9-16-23/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24)", "smiles": "O=C(NC(C=1C=CC=CC1)CCN2CCCCC2)C=3C=CC=CC3"}, {"compound_id": 3457942, "pref_name": "2-{5-[(3-BENZYL-4-OXO-1,3-THIAZOLIDIN-2-YLIDENE)AMINO]-2-FLUOROPHENYL}-4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "GZVJOLGNCRALNW-COOPMVRXSA-N", "inchi": "InChI=1S/C25H24FN7O2S/c1-18-29-33(25(35)31(18)12-5-11-30-13-10-27-17-30)22-9-8-20(14-21(22)26)28-24-32(23(34)16-36-24)15-19-6-3-2-4-7-19/h2-4,6-10,13-14,17H,5,11-12,15-16H2,1H3/b28-24-", "smiles": "CC1=NN(C(=O)N1CCCn2ccnc2)c3ccc(cc3F)\\N=C\\4/SCC(=O)N4Cc5ccccc5"}, {"compound_id": 3258065, "pref_name": "1,3-PROPANEDIAMINE, N,N,N',N',2-PENTAMETHYL-", "inchikey": "XYKOFBRSFFWOSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2/c1-8(6-9(2)3)7-10(4)5/h8H,6-7H2,1-5H3", "smiles": "CC(CN(C)C)CN(C)C"}, {"compound_id": 3239474, "pref_name": "3-FLUORO-4-HYDROXYPHENYLACETIC ACID", "inchikey": "YRFBZAHYMOSSGX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)", "smiles": "O=C(O)CC1=CC=C(O)C(F)=C1"}, {"compound_id": 3194650, "pref_name": "METHYLOCTADECYLBENZENESULPHONIC ACID", "inchikey": "ZRPKAINKWDGAFV-UHFFFAOYSA-N", "inchi": "InChI=1/C25H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(2)24-21-18-19-22-25(24)29(26,27)28/h18-19,21-23H,3-17,20H2,1-2H3,(H,26,27,28)", "smiles": "O=S(=O)(O)C=1C=CC=CC1C(C)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3218232, "pref_name": "PERFLUORO-1-ETHYL-3-PROPOXYCYCLOHEXANE", "inchikey": "KJWVJLNGXBWWIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11F22O/c12-1(4(17,18)9(26,27)28)2(13,14)5(19,20)6(21,22)8(25,3(1,15)16)34-11(32,33)7(23,24)10(29,30)31", "smiles": "FC(F)(F)C(F)(F)C(F)(F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C1(F)F"}, {"compound_id": 3435540, "pref_name": "CIS-4-METHYLHEPT-4-EN-1-YN-3-YL 2-(3-(2-CHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)ACETATE", "inchikey": "JPXBBNLZZNJUHU-FAANVIHGSA-N", "inchi": "InChI=1S/C17H23ClO2/c1-6-8-12(3)15(7-2)20-16(19)11-14-13(9-10-18)17(14,4)5/h2,8-10,13-15H,6,11H2,1,3-5H3/b10-9+,12-8+/t13-,14+,15?/m1/s1", "smiles": "CC\\C=C(/C)\\C(OC(=O)C[C@H]1[C@@H](\\C=C\\Cl)C1(C)C)C#C"}, {"compound_id": 3244386, "pref_name": "4-((4-AMINOPHENYL)METHYL)-2,6-DIISOPROPYLANILINE", "inchikey": "XMHYNCJWBBKQTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2/c1-12(2)17-10-15(11-18(13(3)4)19(17)21)9-14-5-7-16(20)8-6-14/h5-8,10-13H,9,20-21H2,1-4H3", "smiles": "CC(C)c1cc(Cc2ccc(N)cc2)cc(C(C)C)c1N"}, {"compound_id": 3435679, "pref_name": "8-CHLORO-4-((TETRAHYDROFURAN-2-YL)METHYL)-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE", "inchikey": "OHNPANAOAVUJKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClNO2S/c14-10-4-1-5-11-13(10)18-8-12(16)15(11)7-9-3-2-6-17-9/h1,4-5,9H,2-3,6-8H2", "smiles": "Clc1cccc2N(CC3CCCO3)C(=O)CSc12"}, {"compound_id": 2321031, "pref_name": "LY-518674", "inchikey": "PNHFDVSKDSLUFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29)", "smiles": "Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nc2O)cc1"}, {"compound_id": 3449792, "pref_name": "1-ISOBUTYL-4-(5-METHOXYPENTYLOXY)BENZENE", "inchikey": "KEEHWYIBHIKGAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-14(2)13-15-7-9-16(10-8-15)18-12-6-4-5-11-17-3/h7-10,14H,4-6,11-13H2,1-3H3", "smiles": "COCCCCCOc1ccc(CC(C)C)cc1"}, {"compound_id": 3428538, "pref_name": "7-ETHYL-4,4-DIOXO-5-PYRIDIN-2-YLMETHYL-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "SGCPZBMNJQRXMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3S2/c1-2-15-11-8-20-9-12(11)21(18,19)16(13(15)17)7-10-5-3-4-6-14-10/h3-6,8-9H,2,7H2,1H3", "smiles": "CCN1C(=O)N(Cc2ccccn2)S(=O)(=O)c3cscc13"}, {"compound_id": 3252352, "pref_name": "1-CARBOXYETHYL BUTYRATE", "inchikey": "QLSZXTYHGGLMNX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O4/c1-3-4-6(8)11-5(2)7(9)10/h5H,3-4H2,1-2H3,(H,9,10)", "smiles": "O=C(O)C(OC(=O)CCC)C"}, {"compound_id": 3444444, "pref_name": "7-CHLORO-6-(4-IODOPHENYLAMINO)QUINAZOLINE-5,8-DIONE", "inchikey": "OCPLQKSTAJVHGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClIN3O2/c15-10-12(19-8-3-1-7(16)2-4-8)13(20)9-5-17-6-18-11(9)14(10)21/h1-6,19H", "smiles": "ClC1=C(Nc2ccc(I)cc2)C(=O)c3cncnc3C1=O"}, {"compound_id": 3218293, "pref_name": "3-CYCLOPENTENE-1-ACETONITRILE, 2,2,3-TRIMETHYL-", "inchikey": "YYJOTFQPYNOYAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-8-4-5-9(6-7-11)10(8,2)3/h4,9H,5-6H2,1-3H3", "smiles": "CC1=CCC(CC#N)C1(C)C"}, {"compound_id": 3218020, "pref_name": "1H-IMIDAZOLE-4-CARBODITHIOIC ACID", "inchikey": "RAUHREXYGRKIOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2S2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)", "smiles": "SC(=S)c1cnc[nH]1"}, {"compound_id": 3212662, "pref_name": "2-ETHYL-5-METHOXYBICYCLO[2.2.1]HEPTANE", "inchikey": "UNUPWPQAAUTOII-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H18O/c1-3-7-4-9-5-8(7)6-10(9)11-2/h7-10H,3-6H2,1-2H3/t7-,8+,9-,10-/m1/s1", "smiles": "CCC1CC2CC1CC2OC"}, {"compound_id": 3215928, "pref_name": "2,2',3,4,5,5'-HEXABROMOBIPHENYL", "inchikey": "RBEVZFMPNHHLPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H", "smiles": "BrC1=CC=C(Br)C(=C1)C1=CC(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3448055, "pref_name": "1,3-DIDEOXY-1,3-DI-S-(N,N-DIETHYLDITHIOCARBAMOYL)-2-OXOGLYCEROL", "inchikey": "WXQZEMCYTUBBNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2OS4/c1-5-14(6-2)12(17)19-9-11(16)10-20-13(18)15(7-3)8-4/h5-10H2,1-4H3", "smiles": "CCN(CC)C(=S)SCC(=O)CSC(=S)N(CC)CC"}, {"compound_id": 3260907, "pref_name": "BENZOIC ACID, 2-METHYL-3,5-DINITRO-", "inchikey": "CDVNZMKTJIBBBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)", "smiles": "Cc1c(cc(cc1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3452947, "pref_name": "2-((1-(4-(2-METHYL-4-(4-NITROBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "ZUNOIKVXKPMDFZ-RJFRPWIZSA-N", "inchi": "InChI=1S/C22H18N6O4S/c1-13(25-26-22-24-20(29)12-33-22)16-5-9-17(10-6-16)27-14(2)23-19(21(27)30)11-15-3-7-18(8-4-15)28(31)32/h3-11H,12H2,1-2H3,(H,24,26,29)/b19-11-,25-13+", "smiles": "C\\C(=N/N=C\\1/NC(=O)CS1)\\c2ccc(cc2)N3C(=N\\C(=C/c4ccc(cc4)[N+](=O)[O-])\\C3=O)C"}, {"compound_id": 3225097, "pref_name": "ACETYL-L-LEUCINE", "inchikey": "WXNXCEHXYPACJF-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1", "smiles": "CC(C)CC(C(=O)O)NC(=O)C"}, {"compound_id": 3459970, "pref_name": "3-(4-FLUOROBENZYL)-4-METHYL-2-OXO-2H-CHROMEN-7-YL DIETHYLCARBAMATE", "inchikey": "PXTOKRDSIAXJOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FNO4/c1-4-24(5-2)22(26)27-17-10-11-18-14(3)19(21(25)28-20(18)13-17)12-15-6-8-16(23)9-7-15/h6-11,13H,4-5,12H2,1-3H3", "smiles": "CCN(CC)C(=O)Oc1ccc2C(=C(Cc3ccc(F)cc3)C(=O)Oc2c1)C"}, {"compound_id": 3434976, "pref_name": "2-[(2,4-DICHLOROPHENOXY)ACETOXY](FURAN-2-YL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "YEOPSSIORGLPNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19Cl2O7P/c1-18(2)10-25-28(22,26-11-18)17(15-4-3-7-23-15)27-16(21)9-24-14-6-5-12(19)8-13(14)20/h3-8,17H,9-11H2,1-2H3", "smiles": "CC1(C)COP(=O)(OC1)C(OC(=O)COc2ccc(Cl)cc2Cl)c3occc3"}, {"compound_id": 3213389, "pref_name": "DISODIUM 3-(5-CHLORO-2-HYDROXYPHENYLAZO)-4,5-DIHYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "LNXMADNIUWFTPP-UHFFFAOYSA-L", "inchi": "InChI=1/C16H11ClN2O9S2.2Na/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22;;/h1-6,20-22H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C2=C(O)C(N=NC3=CC(Cl)=CC=C3O)=C(C=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 3247801, "pref_name": "STREPTOTHRICIN F", "inchikey": "NRAUADCLPJTGSF-LLDRHZEUSA-N", "inchi": "InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7?,8-,9-,11-,12+,13-,14+,15+,17-/m1/s1", "smiles": "O=C1NC[C@@H](O)[C@H]2NC(=N/[C@H]12)N[C@@H]3O[C@@H]([C@H](OC(=O)N)[C@@H](O)[C@H]3NC(=O)CC(N)CCCN)CO"}, {"compound_id": 3235139, "pref_name": "2,3-DICHLOROANILINE", "inchikey": "BRPSAOUFIJSKOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2", "smiles": "Nc1cccc(Cl)c1Cl"}, {"compound_id": 3209013, "pref_name": "DISODIUM 3,3'-[[6-[BIS(2-HYDROXYETHYL)AMINO]-1,3,5-TRIAZINE-2,4-DIYL]BIS[IMINO(3-METHOXY-4,1-PHENYLENE)AZO]]BIS[BENZENESULPHONATE]", "inchikey": "NUTZBMSWUMFSIW-UHFFFAOYSA-L", "inchi": "InChI=1/C33H34N10O10S2.2Na/c1-52-29-19-23(41-39-21-5-3-7-25(17-21)54(46,47)48)9-11-27(29)34-31-36-32(38-33(37-31)43(13-15-44)14-16-45)35-28-12-10-24(20-30(28)53-2)42-40-22-6-4-8-26(18-22)55(49,50)51;;/h3-12,17-20,44-45H,13-16H2,1-2H3,(H,46,47,48)(H,49,50,51)(H2,34,35,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(NC=3N=C(N=C(N3)N(CCO)CCO)NC4=CC=C(N=NC5=CC=CC(=C5)S(=O)(=O)[O-])C=C4OC)C(OC)=C2)C1"}, {"compound_id": 2125659, "pref_name": "ABEXINOSTAT", "inchikey": "MAUCONCHVWBMHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)", "smiles": "CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12"}, {"compound_id": 3446525, "pref_name": "4-(4-O-PENTANOYLCYCLOHEXYLOXY)-CYCLOHEXYL PENTANOATE", "inchikey": "GAHMMMXNBLBZSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O5/c1-3-5-7-21(23)26-19-13-9-17(10-14-19)25-18-11-15-20(16-12-18)27-22(24)8-6-4-2/h17-20H,3-16H2,1-2H3", "smiles": "CCCCC(=O)OC1CCC(CC1)OC2CCC(CC2)OC(=O)CCCC"}, {"compound_id": 3430514, "pref_name": "(+/-)-2-HYDROXY-7-METHOXY-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE ", "inchikey": "NDEPTLCFICMYLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11)", "smiles": "COc1ccc2NC(=O)C(O)Oc2c1"}, {"compound_id": 3429796, "pref_name": "3,3'-(BIPHENYL-4-YLMETHYLENE)BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "QTIUFAAOBONXEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H20O6/c32-28-21-10-4-6-12-23(21)36-30(34)26(28)25(20-16-14-19(15-17-20)18-8-2-1-3-9-18)27-29(33)22-11-5-7-13-24(22)37-31(27)35/h1-17,25,32-33H", "smiles": "OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4ccc(cc4)c5ccccc5)C(=O)Oc6ccccc16"}, {"compound_id": 3255588, "pref_name": "2-METHYLUNDECANE", "inchikey": "GTJOHISYCKPIMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3", "smiles": "CCCCCCCCCC(C)C"}, {"compound_id": 3195286, "pref_name": "PENITREM C", "inchikey": "BVVRIERIEDMORG-UHFFFAOYSA-N", "inchi": "InChI=1/C37H44ClNO4/c1-16(2)31-25(40)14-21-26(42-31)9-10-35(6)36(7)20(8-11-37(21,35)41)32-30-29-24(39-33(30)36)15-23(38)19-12-17(3)18-13-22(27(18)28(19)29)34(4,5)43-32/h14-15,18,20,22,25-27,31-32,39-41H,1,3,8-13H2,2,4-7H3", "smiles": "CC(=C)C1OC2CCC3(C)C4(C)C(CCC3(O)C2=CC1O)C1OC(C)(C)C2CC3C2C2=C(CC3=C)C(Cl)=CC3=C2C1=C4N3"}, {"compound_id": 3198409, "pref_name": "7-(3-BROMOPROPYL)-3,7-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE", "inchikey": "IXYPCFPAFIVIGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13BrN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3", "smiles": "Cn1c2c(n(CCCBr)cn2)c(=O)n(C)c1=O"}, {"compound_id": 3435436, "pref_name": "N-(4-BROMO-2-(2-(2-CHLOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)-3-CHLORO-2,2-DIMETHYLPROPANAMIDE", "inchikey": "CXJXWXKRLFVCRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22BrCl2N3O2/c1-12-8-14(21)9-15(17(12)25-19(28)20(2,3)11-22)18(27)26-24-10-13-6-4-5-7-16(13)23/h4-9,24H,10-11H2,1-3H3,(H,25,28)(H,26,27)", "smiles": "Cc1cc(Br)cc(C(=O)NNCc2ccccc2Cl)c1NC(=O)C(C)(C)CCl"}, {"compound_id": 3254944, "pref_name": "44-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXATETRATETRACONTYL DODECANOATE", "inchikey": "WPZJGUWBZUARIS-UHFFFAOYSA-N", "smiles": "O=C(CCCCCCCCCCC)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3227295, "pref_name": "DSP 4", "inchikey": "SDJLVPMBBFRBLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15BrClN/c1-2-14(8-7-13)9-10-5-3-4-6-11(10)12/h3-6H,2,7-9H2,1H3", "smiles": "CCN(CCCl)CC1=CC=CC=C1Br"}, {"compound_id": 3215706, "pref_name": "TRICHLORO(3-CHLORO-2-METHYLPROPYL)SILANE", "inchikey": "VVUUXYGSBMJAHC-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Cl4Si/c1-4(2-5)3-9(6,7)8/h4H,2-3H2,1H3", "smiles": "ClCC(C)C[Si](Cl)(Cl)Cl"}, {"compound_id": 3450912, "pref_name": "4-(2'-CHLOROPHENYL)-6-(4''-METHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "OICOYDWGIKMLCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2OS/c1-21-12-8-6-11(7-9-12)15-10-16(20-17(22)19-15)13-4-2-3-5-14(13)18/h2-10,16H,1H3,(H2,19,20,22)", "smiles": "COc1ccc(cc1)C2=CC(NC(=S)N2)c3ccccc3Cl"}, {"compound_id": 3220401, "pref_name": "SWEROSIDE", "inchikey": "VSJGJMKGNMDJCI-ZASXJUAOSA-N", "inchi": "InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1", "smiles": "OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3428214, "pref_name": "2-DEOXY-2,3-DEHYDRO-I-ACETYLNEURAMINIC ACID", "inchikey": "JINJZWSZQKHCIP-LAVLCPKXSA-N", "inchi": "InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,8+,9-,10+/m0/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@@H](O)[C@@H](O)CO)C(=O)O"}, {"compound_id": 3453777, "pref_name": "3-(ISOBUTYLSULFONYL)PHENYL METHANESULFONATE", "inchikey": "ZDTAUHDUCQQJIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O5S2/c1-9(2)8-18(14,15)11-6-4-5-10(7-11)16-17(3,12)13/h4-7,9H,8H2,1-3H3", "smiles": "CC(C)CS(=O)(=O)c1cccc(OS(=O)(=O)C)c1"}, {"compound_id": 3257660, "pref_name": "4-[(2,3-DICHLORO-4-OXOCYCLOHEXA-2,5-DIEN-1-YL)IMINO]PHENYL ACETATE", "inchikey": "WBOOVIVSUJMHRF-MFOYZWKCSA-N", "inchi": "InChI=1/C14H11Cl2NO3/c1-8(18)20-10-4-2-9(3-5-10)17-11-6-7-12(19)14(16)13(11)15/h2-7,10-11H,1H3", "smiles": "O=C1C=CC(N=C2C=CC(OC(=O)C)C=C2)C(Cl)=C1Cl"}, {"compound_id": 2126987, "pref_name": "IMATINIB", "inchikey": "KTUFNOKKBVMGRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)", "smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1"}, {"compound_id": 3216461, "pref_name": "K-STROPHANTHOSIDE", "inchikey": "GILGYKHFZXQALF-FBPIOBPTSA-N", "inchi": "InChI=1S/C42H64O19/c1-19-36(61-38-35(51)33(49)31(47)27(60-38)17-56-37-34(50)32(48)30(46)26(15-43)59-37)25(54-3)13-29(57-19)58-21-4-9-40(18-44)23-5-8-39(2)22(20-12-28(45)55-16-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,18-19,21-27,29-38,43,46-53H,4-11,13-17H2,1-3H3/t19-,21+,22-,23+,24-,25+,26-,27-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42+/m1/s1", "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O"}, {"compound_id": 3261867, "pref_name": "3-[(3-{[2-(DODECYLOXY)-5-METHYLPHENYL]CARBAMOYL}-4-HYDROXYNAPHTHALEN-1-YL)SULFANYL]PROPANOIC ACID", "inchikey": "RUVRHAKNKKYSFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H43NO5S/c1-3-4-5-6-7-8-9-10-11-14-20-39-29-18-17-24(2)22-28(29)34-33(38)27-23-30(40-21-19-31(35)36)25-15-12-13-16-26(25)32(27)37/h12-13,15-18,22-23,37H,3-11,14,19-21H2,1-2H3,(H,34,38)(H,35,36)", "smiles": "CCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(SCCC(O)=O)c2ccccc2c1O"}, {"compound_id": 3441051, "pref_name": "3,4,5-TRIMETHOXYBENZAMIDE", "inchikey": "GGNMTJKRHHLJHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H2,11,12)", "smiles": "COc1cc(cc(OC)c1OC)C(=O)N"}, {"compound_id": 3207545, "pref_name": "DIETHYL SULFOXIDE", "inchikey": "CCAFPWNGIUBUSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3", "smiles": "CCS(=O)CC"}, {"compound_id": 2123690, "pref_name": "DICUMAROL", "inchikey": "DOBMPNYZJYQDGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2", "smiles": "O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O"}, {"compound_id": 2323796, "pref_name": "ELISMETREP", "inchikey": "CWEFDWIKLABKBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)", "smiles": "O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1"}, {"compound_id": 3229180, "pref_name": "3-[(4-AMINO-2,5-DIMETHOXYPHENYL)AZO]-4-HYDROXYBENZENESULPHONIC ACID", "inchikey": "VASPCVYVNSSNGS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15N3O6S/c1-22-13-7-11(14(23-2)6-9(13)15)17-16-10-5-8(24(19,20)21)3-4-12(10)18/h3-7,18H,15H2,1-2H3,(H,19,20,21)", "smiles": "O=S(=O)(O)C1=CC=C(O)C(N=NC=2C=C(OC)C(N)=CC2OC)=C1"}, {"compound_id": 2123565, "pref_name": "CYSTEAMINE BITARTRATE", "inchikey": "NSKJTUFFDRENDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2", "smiles": "NCCS.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 2127659, "pref_name": "OXAZOLIDINE", "inchikey": "WYNCHZVNFNFDNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2", "smiles": "C1COCN1"}, {"compound_id": 2128555, "pref_name": "TRIPTOLIDE", "inchikey": "DFBIRQPKNDILPW-CIVMWXNOSA-N", "inchi": "InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1", "smiles": "CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O"}, {"compound_id": 3262119, "pref_name": "(TETRAHYDROFURAN-3-YL)METHANAMINE", "inchikey": "CINJIXGRSTYIHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO/c6-3-5-1-2-7-4-5/h5H,1-4,6H2", "smiles": "NCC1CCOC1"}, {"compound_id": 3224877, "pref_name": "2-IMINO-1,3-THIAZOL-4-ONE", "inchikey": "HYMJHROUVPWYNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4N2OS/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6)", "smiles": "O=C1NC(=N)SC1"}, {"compound_id": 3205430, "pref_name": "(S)-2-AMINO-4-METHYLPENTAN-1-OL", "inchikey": "VPSSPAXIFBTOHY-LURJTMIESA-N", "inchi": "InChI=1/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3", "smiles": "CC(C)C[C@H](N)CO"}, {"compound_id": 3445520, "pref_name": "2-(4-ETHOXYBENZYL)-5-NITROBENZO[D]OXAZOLE", "inchikey": "QYRVXVGUHOHDFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O4/c1-2-21-13-6-3-11(4-7-13)9-16-17-14-10-12(18(19)20)5-8-15(14)22-16/h3-8,10H,2,9H2,1H3", "smiles": "CCOc1ccc(Cc2oc3ccc(cc3n2)[N+](=O)[O-])cc1"}, {"compound_id": 3246980, "pref_name": "2,3-DIPROPIONYLOXYPROPYL DOCOSANOATE", "inchikey": "OCYWSQCIAYHRRU-UHFFFAOYSA-N", "inchi": "InChI=1/C31H58O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(34)36-27-28(37-30(33)6-3)26-35-29(32)5-2/h28H,4-27H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)CC"}, {"compound_id": 3194832, "pref_name": "ETHANE, 2-BROMO-1,1-DIETHOXY-", "inchikey": "LILXDMFJXYAKMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13BrO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3", "smiles": "CCOC(CBr)OCC"}, {"compound_id": 3449955, "pref_name": "3-(4''-FLUOROPHENYL)-5-(4'-METHOXYPHENYL)-ISOXAZOLE", "inchikey": "OFBFFUGHTRBKLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12FNO2/c1-19-14-8-4-12(5-9-14)16-10-15(18-20-16)11-2-6-13(17)7-3-11/h2-10H,1H3", "smiles": "COc1ccc(cc1)c2onc(c2)c3ccc(F)cc3"}, {"compound_id": 3241577, "pref_name": "2,7-DIMETHOXYNAPHTHALENE", "inchikey": "PPKHAIRFQKFMLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O2/c1-13-11-5-3-9-4-6-12(14-2)8-10(9)7-11/h3-8H,1-2H3", "smiles": "COc1cc2cc(OC)ccc2cc1"}, {"compound_id": 3442444, "pref_name": "ETHYL 3-(5-(ALLYLOXY)-4-CHLORO-2-FLUOROPHENYL)-4-OXO-7-(TRIFLUOROMETHYL)-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "LETOLJDXKJUKCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClF4N5O4/c1-3-5-31-11-7-10(9(19)6-8(11)18)26-16(29)27-14(23-25-26)12(15(28)30-4-2)13(24-27)17(20,21)22/h3,6-7H,1,4-5H2,2H3", "smiles": "CCOC(=O)c1c2N=NN(C(=O)n2nc1C(F)(F)F)c3cc(OCC=C)c(Cl)cc3F"}, {"compound_id": 3200927, "pref_name": "1-(4'-BROMO(1,1'-BIPHENYL)-4-YL)-3-(DIMETHYLAMINO)PROPAN-1-ONE", "inchikey": "ZGBXKCDIXNVJQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18BrNO/c1-19(2)12-11-17(20)15-5-3-13(4-6-15)14-7-9-16(18)10-8-14/h3-10H,11-12H2,1-2H3", "smiles": "CN(C)CCC(=O)c1ccc(cc1)c1ccc(Br)cc1"}, {"compound_id": 3224143, "pref_name": "2,3-DICHLOROPHENOXYACETIC ACID", "inchikey": "RBJIGQRZLITQJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(8(5)10)13-4-7(11)12/h1-3H,4H2,(H,11,12)", "smiles": "OC(=O)COc1c(Cl)c(Cl)ccc1"}, {"compound_id": 3450058, "pref_name": "(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-AMINO-2-{[(1R,4S,7S,10S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-21-[(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANAMIDO]-30,57-BIS(4-AMINOBUTYL)-27-BENZYL-54,74-BIS(3-CARBAMIMIDAMIDOPROPYL)-24-(2-CARBAMOYLETHYL)-13,51-BIS(2-CARBOXYETHYL)-10,45-BIS(CARBOXYMETHYL)-39-[(1R)-1-HYDROXYETHYL]-48-(HYDROXYMETHYL)-36,68-BIS(1H-INDOL-3-YLMETHYL)-71-(2-METHYLPROPYL)-7,33-BIS[2-(METHYLSULFANYL)ETHYL]-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-TRICOSAOXO-4-(PROPAN-2-YL)-18,19,62,63,78,79-HEXATHIA-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-TRICOSAAZATRICYCLO[40.34.4.2^{16,60}]DOOCTACONTAN-65-YL]FORMAMIDO}HEXANAMIDO]-4-METHYLPENTANAMIDO]-3-CARBAMOYLPROPANAMIDO]-4-METHYLPENTANOIC ACID", "inchikey": "SFFKKWQHDLGIQB-HQYFERETSA-N", "inchi": 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"smiles": "CSCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CSSC[C@@H]3NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc7c[nH]c8ccccc78)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N4)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC3=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@@H](N)Cc9ccc(O)cc9"}, {"compound_id": 3432952, "pref_name": "ERUCIN", "inchikey": "IHQDGXUYTSZGOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3", "smiles": "CSCCCCN=C=S"}, {"compound_id": 3436856, "pref_name": "2-[(Z)-1-(4-NITROPHENYL)ETHYLIDENE]-N,N-BIS(PHENYLMETHYL)HYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "FTZXWYXBACLBNQ-MOHJPFBDSA-N", "inchi": "InChI=1S/C23H22N4O2S/c1-18(21-12-14-22(15-13-21)27(28)29)24-25-23(30)26(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3,(H,25,30)/b24-18-", "smiles": "C\\C(=N\\NC(=S)N(Cc1ccccc1)Cc2ccccc2)\\c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3206457, "pref_name": "PYRAZINE, (CYCLOHEXYLMETHYL)-", "inchikey": "DGJZDAIWCSVZBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h6-7,9-10H,1-5,8H2", "smiles": "C(C1CCCCC1)c1nccnc1"}, {"compound_id": 3456544, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-1,4-DIMETHYL-1H-PYRAZOLE-5-SULFONAMIDE", "inchikey": "QQWWQHCKDXYFHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N6O5S/c1-7-6-13-18(2)10(7)24(20,21)17-12(19)16-11-14-8(22-3)5-9(15-11)23-4/h5-6H,1-4H3,(H2,14,15,16,17,19)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C)cnn2C)n1"}, {"compound_id": 3439008, "pref_name": "4-(4-BROMOPHENYL)-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE", "inchikey": "MRQQMBIAIHMYMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12BrNOS/c16-12-5-7-13(8-6-12)17-9-11-3-1-2-4-14(11)18-10-15(17)19/h1-8H,9-10H2", "smiles": "Brc1ccc(cc1)N2Cc3ccccc3OCC2=S"}, {"compound_id": 3193942, "pref_name": "METHYL 2-DECENOATE", "inchikey": "VVBWOSGRZNCEBX-MDZDMXLPSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-8H2,1-2H3/b10-9+", "smiles": "CCCCCCC/C=C/C(=O)OC"}, {"compound_id": 3446947, "pref_name": "N-ETHYL-1-METHYL-N-PROPYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "KLVLYVBHSFQPBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22F3N3O2/c1-4-9-24(5-2)17(25)15-11-23(3)22-16(15)26-12-13-7-6-8-14(10-13)18(19,20)21/h6-8,10-11H,4-5,9,12H2,1-3H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCc2cccc(c2)C(F)(F)F"}, {"compound_id": 2126780, "pref_name": "FOSRAVUCONAZOLE", "inchikey": "SYTNEMZCCLUTNX-NPMXOYFQSA-N", "inchi": "InChI=1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/t15-,23+/m0/s1", "smiles": "C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(O)O)c1ccc(F)cc1F"}, {"compound_id": 3247246, "pref_name": "PIPERIDINE-3-METHYLAMINE", "inchikey": "IPOVLZSJBYKHHU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14N2/c7-4-6-2-1-3-8-5-6/h6,8H,1-5,7H2", "smiles": "NCC1CNCCC1"}, {"compound_id": 3433205, "pref_name": "O,O-DIMETHYL ALPHA-(2-CHLORO-4-FLUOROPHENOXYACETOXY)BENZYLPHOSPHONATE", "inchikey": "MJRKQFCFRQCKQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFO6P/c1-22-26(21,23-2)17(12-6-4-3-5-7-12)25-16(20)11-24-15-9-8-13(19)10-14(15)18/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)cc1Cl)c2ccccc2"}, {"compound_id": 3450277, "pref_name": "5-CHLORO-3-FLUORO-2-(4-{(R)-1-[5-(2-HYDROXYPROPYLTHIO)-1,3,4-OXADIAZOL-2-YL]ETHOXY}PHENOXY)PYRIDINE", "inchikey": "YAVWUGSDSVCTPG-RRKGBCIJSA-N", "inchi": "InChI=1S/C18H17ClFN3O4S/c1-10(24)9-28-18-23-22-16(27-18)11(2)25-13-3-5-14(6-4-13)26-17-15(20)7-12(19)8-21-17/h3-8,10-11,24H,9H2,1-2H3/t10?,11-/m1/s1", "smiles": "CC(O)CSc1oc(nn1)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2"}, {"compound_id": 3246794, "pref_name": "1-METHYLCYCLOHEXANOL", "inchikey": "VTBOTOBFGSVRMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-7(8)5-3-2-4-6-7/h8H,2-6H2,1H3", "smiles": "CC1(O)CCCCC1"}, {"compound_id": 3443695, "pref_name": "7-(4-((3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-2-OXOINDOLIN-1-YL)METHYL)-3-METHYLPIPERAZIN-1-YL)-1-ETHYL-6,8-DIFLUORO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "NPJAUZBKKKFYHB-CXPAJFSZSA-N", "inchi": "InChI=1S/C40H39ClF2N8O7/c1-6-48-18-26(39(54)55)35(52)25-15-27(42)34(31(43)33(25)48)49-9-10-50(20(2)17-49)19-51-28-8-7-23(41)14-24(28)32(38(51)53)46-40-45-16-22(37(44)47-40)11-21-12-29(56-3)36(58-5)30(13-21)57-4/h7-8,12-16,18,20H,6,9-11,17,19H2,1-5H3,(H,54,55)(H2,44,45,47)/b46-32-", "smiles": "CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCN(CN4C(=O)\\C(=N/c5ncc(Cc6cc(OC)c(OC)c(OC)c6)c(N)n5)\\c7cc(Cl)ccc47)C(C)C3)c(F)c12"}, {"compound_id": 3230651, "pref_name": "2-ANTHRACENESULFONIC ACID, 1,4-DIAMINO-9,10-DIHYDRO-9,10-DIOXO-, PHENYL ESTER", "inchikey": "DQTIHYAULLHSID-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O5S/c21-14-10-15(28(25,26)27-11-6-2-1-3-7-11)18(22)17-16(14)19(23)12-8-4-5-9-13(12)20(17)24/h1-10H,21-22H2", "smiles": "Nc1cc(c(N)c2c1C(=O)c1c(cccc1)C2=O)S(=O)(=O)Oc1ccccc1"}, {"compound_id": 3240033, "pref_name": "3-HYDROXYPICOLINAMIDE", "inchikey": "VIHUZJYFQOEUMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2/c7-6(10)5-4(9)2-1-3-8-5/h1-3,9H,(H2,7,10)", "smiles": "NC(=O)c1ncccc1O"}, {"compound_id": 3200643, "pref_name": "1-(2-(ETHYLTHIO)ETHYL)-2-METHYL-5-NITRO-1H-IMIDAZOLE", "inchikey": "MFRJPLQSIRTHSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3O2S/c1-3-14-5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3", "smiles": "CCSCCn1c(C)ncc1[N+](=O)[O-]"}, {"compound_id": 3198249, "pref_name": "1-(7,8-DINITRO-1,2,4,5-TETRAHYDRO-3H-1,5-METHANO-3-BENZAZEPIN-3-YL)-2,2,2-TRIFLUOROETHAN-1-ONE", "inchikey": "BDTXJBWOCIFUMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2", "smiles": "[O-][N+](=O)c1cc2C3CC(CN(C3)C(=O)C(F)(F)F)c2cc1[N+]([O-])=O"}, {"compound_id": 2125354, "pref_name": "TALBUTAL", "inchikey": "BJVVMKUXKQHWJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)", "smiles": "C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O"}, {"compound_id": 2128166, "pref_name": "SELUMETINIB", "inchikey": "CYOHGALHFOKKQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)", "smiles": "Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21"}, {"compound_id": 3448079, "pref_name": "5-((2-(2-METHOXYETHYLCARBAMOYL)HYDRAZONO)METHYL)BENZO[C][1,2,5]OXADIAZOLE 1-OXIDE", "inchikey": "CPRKKGXBZGGENP-QPEQYQDCSA-N", "inchi": "InChI=1S/C11H13N5O4/c1-19-5-4-12-11(17)14-13-7-8-2-3-10-9(6-8)15-20-16(10)18/h2-3,6-7H,4-5H2,1H3,(H2,12,14,17)/b13-7-", "smiles": "COCCNC(=O)N\\N=C/c1ccc2c(c1)no[n+]2[O-]"}, {"compound_id": 3438712, "pref_name": "N-[(E)-2-(4-METHOXYPHENYL)-1-(6-METHYL-1H-BENZIMIDAZOL-2-YL)VINYL]BENZAMIDE", "inchikey": "IXNKZFCVBHGBCH-PXLXIMEGSA-N", "inchi": "InChI=1S/C24H21N3O2/c1-16-8-13-20-21(14-16)26-23(25-20)22(15-17-9-11-19(29-2)12-10-17)27-24(28)18-6-4-3-5-7-18/h3-15H,1-2H3,(H,25,26)(H,27,28)/b22-15+", "smiles": "COc1ccc(\\C=C(\\NC(=O)c2ccccc2)/c3nc4ccc(C)cc4[nH]3)cc1"}, {"compound_id": 3246075, "pref_name": "3-CHLORO-N-HYDROXY-2,2-DIMETHYLPROPANAMIDE", "inchikey": "LOBXXWMXAMOBAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10ClNO2/c1-5(2,3-6)4(8)7-9/h9H,3H2,1-2H3,(H,7,8)", "smiles": "CC(C)(CCl)C(=O)NO"}, {"compound_id": 3452243, "pref_name": "(3-(4-HYDROXY-3-METHYLPHENYL)-5-(4-METHOXYPHENYL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "OLCVUGQCNWGJLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O3/c1-15-13-18(5-8-22(15)27)20-14-21(16-3-6-19(29-2)7-4-16)26(25-20)23(28)17-9-11-24-12-10-17/h3-14,21,25,27H,1-2H3", "smiles": "COc1ccc(cc1)C2C=C(NN2C(=O)c3ccncc3)c4ccc(O)c(C)c4"}, {"compound_id": 2126623, "pref_name": "ERAVACYCLINE", "inchikey": "HLFSMUUOKPBTSM-ISIOAQNYSA-N", "inchi": "InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34,36-37,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12"}, {"compound_id": 3434836, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-1-(ETHYLAMINO)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "BMXYLIMKTASGAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20Cl2N4O2/c1-2-22-10-19(26,11-25-13-23-12-24-25)17-8-7-16(9-18(17)21)27-15-5-3-14(20)4-6-15/h3-9,12-13,22,26H,2,10-11H2,1H3", "smiles": "CCNCC(O)(Cn1cncn1)c2ccc(Oc3ccc(Cl)cc3)cc2Cl"}, {"compound_id": 3221372, "pref_name": "(R)-(-)-1-AMINOPROPAN-2-OL", "inchikey": "HXKKHQJGJAFBHI-GSVOUGTGSA-N", "inchi": "InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3", "smiles": "C[C@@H](O)CN"}, {"compound_id": 2324050, "pref_name": "SUCCINIC ACID", "inchikey": "KDYFGRWQOYBRFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)", "smiles": "O=C(O)CCC(=O)O"}, {"compound_id": 3457200, "pref_name": "ETHYL 3-(3PYRIDYL)-2-PROPENOATE", "inchikey": "PIEQSBWGIODYPE-AATRIKPKSA-N", "inchi": "InChI=1S/C10H11NO2/c1-2-13-10(12)6-5-9-4-3-7-11-8-9/h3-8H,2H2,1H3/b6-5+", "smiles": "CCOC(=O)\\C=C\\c1cccnc1"}, {"compound_id": 3459254, "pref_name": "8-(4-METHOXYPHENYL)-9,10-DIPHENYL-8H-PYRROLO[3,2-E][1,2,5]TRIAZINO[5,6-C]PYRIMIDIN-3-ONE", "inchikey": "PFKYRDBQGXMEKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N5O2/c1-34-21-14-12-20(13-15-21)32-25(19-10-6-3-7-11-19)23(18-8-4-2-5-9-18)24-26(32)28-17-31-16-22(33)29-30-27(24)31/h2-15,17,24,26H,16H2,1H3,(H,29,33)", "smiles": "COc1ccc(cc1)N2C3N=CN4CC(=O)NN=C4C3C(=C2c5ccccc5)c6ccccc6"}, {"compound_id": 3457071, "pref_name": "6-(PENTYLSULFONYL)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "JAAKHLPUQKOBBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO5S2/c1-3-4-5-9-19(15,16)11-8-6-7-10(12-11)17-18(2,13)14/h6-8H,3-5,9H2,1-2H3", "smiles": "CCCCCS(=O)(=O)c1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 2128601, "pref_name": "URACIL", "inchikey": "ISAKRJDGNUQOIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)", "smiles": "O=c1cc[nH]c(=O)[nH]1"}, {"compound_id": 3430435, "pref_name": "CHLOROJANERIN", "inchikey": "PLRNJPRHWFZGAM-NDBHTADSSA-N", "inchi": "InChI=1S/C20H25ClO6/c1-9-5-14(27-19(24)10(2)7-22)16-11(3)12(4)26-18(16)17-13(9)6-15(23)20(17,25)8-21/h13-18,22-23,25H,1-8H2/t13?,14-,15-,16+,17?,18-,20+/m0/s1", "smiles": "OCC(=C)C(=O)O[C@H]1CC(=C)C2C[C@H](O)[C@](O)(CCl)C2[C@H]3OC(=C)C(=C)[C@H]13"}, {"compound_id": 3201381, "pref_name": "N-ISONONYLPROPANE-1,3-DIAMINE", "inchikey": "BBVWUROLAUVQBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28N2/c1-12(2)8-5-3-4-6-10-14-11-7-9-13/h12,14H,3-11,13H2,1-2H3", "smiles": "CC(C)CCCCCCNCCCN"}, {"compound_id": 3232848, "pref_name": "2-(2-(UNDECYLOXY)ETHOXY)ETHANOL", "inchikey": "JHLNZBMSRRDBRC-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCO"}, {"compound_id": 3204039, "pref_name": "TRIPROPYLTIN IODOACETATE", "inchikey": "SFPMTXHMUNJKGU-UHFFFAOYSA-M", "inchi": "InChI=1S/3C3H7.C2H3IO2.Sn/c3*1-3-2;3-1-2(4)5;/h3*1,3H2,2H3;1H2,(H,4,5);/q;;;;+1/p-1", "smiles": "CCC[Sn](|[O]C(=O)CI)(CCC)CCC"}, {"compound_id": 3234536, "pref_name": "C12 ALCOHOL, 4 EO, 4 PO", "inchikey": "JDSKIULPORANJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O9/c1-6-7-8-9-10-11-12-13-14-15-17-37-25-29(2)39-27-31(4)41-28-32(5)40-26-30(3)38-24-23-36-22-21-35-20-19-34-18-16-33/h29-33H,6-28H2,1-5H3", "smiles": "CCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3206270, "pref_name": "(1,1,3,3-TETRAMETHYLDISILOXANE-1,3-DIYL)DIPROPANE-1,3-DIYL DIMETHACRYLATE", "inchikey": "ZIFLDVXQTMSDJE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O5Si2/c1-15(2)17(19)21-11-9-13-24(5,6)23-25(7,8)14-10-12-22-18(20)16(3)4/h1,3,9-14H2,2,4-8H3", "smiles": "O=C(OCCC[Si](O[Si](C)(C)CCCOC(=O)C(=C)C)(C)C)C(=C)C"}, {"compound_id": 3198438, "pref_name": "PEROXIDE, BIS(3,5,5-TRIMETHYL-1-OXOHEXYL)", "inchikey": "KFGFVPMRLOQXNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O4/c1-13(11-17(3,4)5)9-15(19)21-22-16(20)10-14(2)12-18(6,7)8/h13-14H,9-12H2,1-8H3", "smiles": "CC(CC(=O)OOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C"}, {"compound_id": 3237390, "pref_name": "SODIUM 2-(OCTYLPHENOXY)ETHYL SULPHATE", "inchikey": "FPFWMMGWQNAYFN-UHFFFAOYSA-M", "inchi": "InChI=1/C16H26O5S.Na/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)20-13-14-21-22(17,18)19;/h8-9,11-12H,2-7,10,13-14H2,1H3,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OCCOC=1C=CC=CC1CCCCCCCC"}, {"compound_id": 3444611, "pref_name": "(+/-)1-[1-(2,5-DICHLOROPHENOXY)PROPAN-2-YL]-4-METHYLPIPERAZINE DIOXALATE", "inchikey": "HNRAZTQFQIQVNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20Cl2N2O.C2H2O4/c1-11(18-7-5-17(2)6-8-18)10-19-14-9-12(15)3-4-13(14)16;3-1(4)2(5)6/h3-4,9,11H,5-8,10H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CC(COc1cc(Cl)ccc1Cl)N2CCN(C)CC2.OC(=O)C(=O)O"}, {"compound_id": 3239177, "pref_name": "2-TERT-BUTYLCYCLOHEXYL ACETATE", "inchikey": "FINOAUDUYKVGDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3", "smiles": "CC(=O)OC1CCCCC1C(C)(C)C"}, {"compound_id": 3215799, "pref_name": "TRIACRYLIC ACID, TRIESTER WITH 2,2'-(OXYBIS(METHYLENE))BIS(2-(HYDROXYMETHYL)PROPANE-1,3-DIOL) TRIPROPIONATE", "inchikey": "KYNPKSWIHZBHHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H40O13/c1-7-21(29)36-15-27(16-37-22(30)8-2,17-38-23(31)9-3)13-35-14-28(18-39-24(32)10-4,19-40-25(33)11-5)20-41-26(34)12-6/h7-9H,1-3,10-20H2,4-6H3", "smiles": "CCC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)CC)COC(=O)CC"}, {"compound_id": 3432573, "pref_name": "CYANAZINE", "inchikey": "MZZBPDKVEFVLFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)", "smiles": "CCNc1nc(Cl)nc(NC(C)(C)C#N)n1"}, {"compound_id": 3214980, "pref_name": "2-CHLORO-5-FLUOROBENZYL BROMIDE", "inchikey": "AUVLFQDKJFSFIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrClF/c8-4-5-3-6(10)1-2-7(5)9/h1-3H,4H2", "smiles": "Fc1ccc(Cl)c(CBr)c1"}, {"compound_id": 3209153, "pref_name": "KYOTORPHIN", "inchikey": "JXNRXNCCROJZFB-RYUDHWBXSA-N", "inchi": "InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1", "smiles": "N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O"}, {"compound_id": 3215662, "pref_name": "S-(5-(BUTYLTHIO)-1,3,4-THIADIAZOL-2-YL) O-ETHYL THIOCARBONATE", "inchikey": "BNLQCEFCOJBPRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O2S3/c1-3-5-6-14-7-10-11-8(15-7)16-9(12)13-4-2/h3-6H2,1-2H3", "smiles": "CCCCSc1nnc(SC(=O)OCC)s1"}, {"compound_id": 3234454, "pref_name": "CHOLEST-5-EN-3-\u00df-YL DECANOATE", "inchikey": "LJGMGXXCKVFFIS-IATSNXCDSA-N", "inchi": "InChI=1/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCC"}, {"compound_id": 3207697, "pref_name": "CIS-3,3,5-TRIMETHYLCYCLOHEXYL ACETATE", "inchikey": "OIVWFAFCHQDCCG-SCZZXKLOSA-N", "inchi": "InChI=1/C11H20O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h8,10H,5-7H2,1-4H3", "smiles": "C[C@@H]1C[C@@H](CC(C)(C)C1)OC(=O)C"}, {"compound_id": 3199963, "pref_name": "BIS(2-(2-BUTOXYETHOXY)ETHYL) DODECANEDIOATE", "inchikey": "MNXUDVUBHYBLQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H54O8/c1-3-5-17-31-19-21-33-23-25-35-27(29)15-13-11-9-7-8-10-12-14-16-28(30)36-26-24-34-22-20-32-18-6-4-2/h3-26H2,1-2H3", "smiles": "CCCCOCCOCCOC(=O)CCCCCCCCCCC(=O)OCCOCCOCCCC"}, {"compound_id": 3196225, "pref_name": "THYMOL O-GLUCURONIDE", "inchikey": "ADQJSAVCKZSGMK-JHZZJYKESA-N", "inchi": "InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1", "smiles": "CC(C)c1ccc(C)cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3438716, "pref_name": "N-[(E)-1-(1H-BENZIMIDAZOL-2-YL)-2-(4-HYDROXYPHENYL)VINYL]BENZAMIDE", "inchikey": "SIOVYUJITBWIAU-XSFVSMFZSA-N", "inchi": "InChI=1S/C22H17N3O2/c26-17-12-10-15(11-13-17)14-20(25-22(27)16-6-2-1-3-7-16)21-23-18-8-4-5-9-19(18)24-21/h1-14,26H,(H,23,24)(H,25,27)/b20-14+", "smiles": "Oc1ccc(\\C=C(\\NC(=O)c2ccccc2)/c3nc4ccccc4[nH]3)cc1"}, {"compound_id": 3244294, "pref_name": "P-CRESOL, 2,6-DIBROMO-", "inchikey": "FIGPGTJKHFAYRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Br2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3", "smiles": "Cc1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3431264, "pref_name": "NINGNANMYCIN", "inchikey": "AMNAZJFEONUVTD-KEWDHRJRSA-N", "inchi": "InChI=1S/C16H25N7O8/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30)/t6-,9-,10-,11+,12-,15+/m0/s1", "smiles": "CNCC(=O)N[C@@H](CO)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(=O)N)N2C=CC(=NC2=O)N"}, {"compound_id": 3458178, "pref_name": "3-PROPYLADENINE", "inchikey": "JLXQFMRFJJEIIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N5/c1-2-3-13-5-12-7(9)6-8(13)11-4-10-6/h4-5H,2-3,9H2,1H3", "smiles": "CCCn1cnc(N)c2ncnc12"}, {"compound_id": 3441841, "pref_name": "CARDOPATINE", "inchikey": "AJDPUENWMJCJEF-ROUUACIJSA-N", "inchi": "InChI=1S/C24H16S4/c1-3-21(25-15-1)23-13-11-19(27-23)9-7-17-5-6-18(17)8-10-20-12-14-24(28-20)22-4-2-16-26-22/h1-4,11-18H,5-6H2/t17-,18-/m0/s1", "smiles": "C1C[C@@H](C#Cc2ccc(s2)c3cccs3)[C@@H]1C#Cc4ccc(s4)c5cccs5"}, {"compound_id": 3443604, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(3-NITROPHENYL)AMIDE", "inchikey": "NAHWCKACZUCUMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O6/c26-8-7-24-11-16(21(29)23-12-3-1-4-13(9-12)25(30)31)20(28)15-10-17(27)18-14(19(15)24)5-2-6-22-18/h1-6,9-11,26-27H,7-8H2,(H,23,29)", "smiles": "OCCN1C=C(C(=O)Nc2cccc(c2)[N+](=O)[O-])C(=O)c3cc(O)c4ncccc4c13"}, {"compound_id": 2128020, "pref_name": "RELUGOLIX", "inchikey": "AOMXMOCNKJTRQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)", "smiles": "CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1"}, {"compound_id": 3431889, "pref_name": "TRANS-N-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)-2-CHLOROPHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "RRXVMGHOCPACNG-WGSAOQKQSA-N", "inchi": "InChI=1S/C29H31Cl2N9O/c1-38-11-13-39(14-12-38)18-6-8-19(9-7-18)40-28-24(27(32)33-16-34-28)25(37-40)17-5-10-22(21(31)15-17)35-29-36-23-4-2-3-20(30)26(23)41-29/h2-5,10,15-16,18-19H,6-9,11-14H2,1H3,(H,35,36)(H2,32,33,34)/t18-,19-", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@H](CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)c(Cl)c4)c7c(N)ncnc37"}, {"compound_id": 3262168, "pref_name": "PHOSPHONIC ACID, (3-NITROPHENYL)-", "inchikey": "OXWXINKWKITCIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6NO5P/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H2,10,11,12)", "smiles": "OP(=O)(O)c1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3233480, "pref_name": "N-(4-CARBOXYCYCLOHEXYLMETHYL)MALEIMIDE N-HYDROXYSUCCINIMIDE ESTER", "inchikey": "JJAHTWIKCUJRDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O6/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)24-18-14(21)7-8-15(18)22/h5-6,10-11H,1-4,7-9H2/t10-,11-", "smiles": "O=C(ON1C(=O)CCC1=O)C1CCC(CN2C(=O)C=CC2=O)CC1"}, {"compound_id": 2123913, "pref_name": "ETHACRYNIC ACID", "inchikey": "AVOLMBLBETYQHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)", "smiles": "C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl"}, {"compound_id": 3459850, "pref_name": "(4S,4AR,4BS,6AS,7S,9AS,9BS,11AR)-N,N-DIETHYL-1,4,4A,6A-TETRAMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "CJNYDPBXKCGRGK-AVJYTDLHSA-N", "inchi": "InChI=1S/C25H42N2O2/c1-7-27(8-2)23(29)20-11-10-18-17-9-12-21-25(5,16(3)15-22(28)26(21)6)19(17)13-14-24(18,20)4/h16-21H,7-15H2,1-6H3/t16-,17-,18-,19-,20+,21+,24-,25+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C[C@H](C)[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3229140, "pref_name": "ETHYL CIS-4-AMINO-3-HYDROXYPIPERIDINE-1-CARBOXYLATE", "inchikey": "TVTJWRDQBQQKIX-RQJHMYQMSA-N", "inchi": "InChI=1S/C8H16N2O3/c1-2-13-8(12)10-4-3-6(9)7(11)5-10/h6-7,11H,2-5,9H2,1H3/t6-,7+/m0/s1", "smiles": "CCOC(=O)N1CCC(N)C(O)C1"}, {"compound_id": 3196855, "pref_name": "2-PENTANONE OXIME", "inchikey": "FWSXGNXGAJUIPS-UHFFFAOYSA-N", "smiles": "CC(CCC)=NO"}, {"compound_id": 3243501, "pref_name": "2-NAPHTHALENESULFONAMIDE, 6-AMINO-N-METHYL-", "inchikey": "RBQODZRXIYFUJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2S/c1-13-16(14,15)11-5-3-8-6-10(12)4-2-9(8)7-11/h2-7,13H,12H2,1H3", "smiles": "CNS(=O)(=O)c1ccc2cc(N)ccc2c1"}, {"compound_id": 3239567, "pref_name": "2-ETHOXYETHYL CHLOROFORMATE", "inchikey": "BAKGFNOISJEFPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO3/c1-2-8-3-4-9-5(6)7/h2-4H2,1H3", "smiles": "CCOCCOC(=O)Cl"}, {"compound_id": 3257323, "pref_name": "2-ANTHRACENESULFONIC ACID, 1-AMINO-4-[[3-[(BENZOYLAMINO)METHYL]-2,4,6-TRIMETHYLPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXO-, MONOSODIUM SALT", "inchikey": "OFHDOLUPOLKDSG-UHFFFAOYSA-M", "inchi": "InChI=1S/C31H27N3O6S/c1-16-13-17(2)28(18(3)22(16)15-33-31(37)19-9-5-4-6-10-19)34-23-14-24(41(38,39)40)27(32)26-25(23)29(35)20-11-7-8-12-21(20)30(26)36/h4-14,34H,15,32H2,1-3H3,(H,33,37)(H,38,39,40)", "smiles": "[Na+].Cc1cc(C)c(CNC(=O)c2ccccc2)c(C)c1Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(c1)S(=O)(=O)[O-]"}, {"compound_id": 3195330, "pref_name": "N2-ACETYL-N2-(4-DODECYLPHENYL)-N-(4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOL-3-YL)-L-ASPARAGINE", "inchikey": "DLNZZJTWMYDVBS-LJAQVGFWSA-N", "inchi": "InChI=1/C33H44N4O5/c1-3-4-5-6-7-8-9-10-11-13-16-26-19-21-27(22-20-26)36(25(2)38)29(33(41)42)23-31(39)34-30-24-32(40)37(35-30)28-17-14-12-15-18-28/h12,14-15,17-22,29H,3-11,13,16,23-24H2,1-2H3,(H,41,42)(H,34,35,39)", "smiles": "O=C(O)C(N(C(=O)C)C1=CC=C(C=C1)CCCCCCCCCCCC)CC(=O)NC2=NN(C(=O)C2)C=3C=CC=CC3"}, {"compound_id": 3244906, "pref_name": "2,6-DICHLOROBENZYL THIOCYANATE", "inchikey": "IBWINXSTXHFYMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2NS/c9-7-2-1-3-8(10)6(7)4-12-5-11/h1-3H,4H2", "smiles": "Clc1cccc(Cl)c1CSC#N"}, {"compound_id": 3245749, "pref_name": "HEPTANE, 4-PROPYL-", "inchikey": "ABYGSZMCWVXFCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22/c1-4-7-10(8-5-2)9-6-3/h10H,4-9H2,1-3H3", "smiles": "CCCC(CCC)CCC"}, {"compound_id": 3204604, "pref_name": "(Z)-1-[(3,7-DIMETHYL-2,6-OCTADIENYL)OXY]-1-METHOXYDECANE", "inchikey": "UANRNVCGCSJMLJ-JZJYNLBNSA-N", "inchi": "InChI=1/C21H40O2/c1-6-7-8-9-10-11-12-16-21(22-5)23-18-17-20(4)15-13-14-19(2)3/h14,17,21H,6-13,15-16,18H2,1-5H3", "smiles": "O(C)C(OCC=C(C)CCC=C(C)C)CCCCCCCCC"}, {"compound_id": 3432991, "pref_name": "TYLOPHORINE BENZOIC ACID SALT", "inchikey": "SCKGIUBTECQHQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO4.C7H6O2/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;8-7(9)6-4-2-1-3-5-6/h9-12,14H,5-8,13H2,1-4H3;1-5H,(H,8,9)", "smiles": "COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(=O)c6ccccc6"}, {"compound_id": 3225547, "pref_name": "5-CHLORO-N-PHENYLBENZENE-1,2-DIAMINE", "inchikey": "YRPYUECFYIYBGG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11ClN2/c13-9-6-7-11(14)12(8-9)15-10-4-2-1-3-5-10/h1-8,15H,14H2", "smiles": "ClC1=CC=C(N)C(=C1)NC=2C=CC=CC2"}, {"compound_id": 3257083, "pref_name": "2-AMINO-3-NITROPHENOL", "inchikey": "KUCWUAFNGCMZDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H,7H2", "smiles": "Nc1c(O)cccc1[N+]([O-])=O"}, {"compound_id": 3219566, "pref_name": "TP_4414", "inchikey": "RBFHNJZICKJHHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15BrClO4P/c1-7(2,5-8)6-13-14(10,11)12-4-3-9/h3-6H2,1-2H3,(H,10,11)", "smiles": "CC(C)(CBr)COP(O)(=O)OCCCl"}, {"compound_id": 3244705, "pref_name": "3,5-DIAMINO-2,4,6-TRIIODOBENZOATE", "inchikey": "GOQCZMZLABPEME-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5I3N2O2/c8-2-1(7(13)14)3(9)6(12)4(10)5(2)11/h11-12H2,(H,13,14)", "smiles": "Nc1c(I)c(N)c(I)c(C(O)=O)c1I"}, {"compound_id": 3193541, "pref_name": "2,2,5,5-TETRA(4-HYDROXYPHENYL)-N-HEXANE", "inchikey": "ZAGCVALXKYKLJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30O4/c1-29(21-3-11-25(31)12-4-21,22-5-13-26(32)14-6-22)19-20-30(2,23-7-15-27(33)16-8-23)24-9-17-28(34)18-10-24/h3-18,31-34H,19-20H2,1-2H3", "smiles": "CC(CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3257234, "pref_name": "6,10-DIMETHYL-5,9-DODECADIENE-2-ON", "inchikey": "HSRQHSFPIKREMB-SDCOAONHSA-N", "inchi": "InChI=1S/C14H24O/c1-5-12(2)8-6-9-13(3)10-7-11-14(4)15/h8,10H,5-7,9,11H2,1-4H3/b12-8+,13-10+", "smiles": "CC/C(C)=C/CC/C(C)=C/CCC(C)=O"}, {"compound_id": 3232085, "pref_name": "2-METHYL-3-PROPYLPYRAZINE", "inchikey": "XAWKNALRUSOTOY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3", "smiles": "N=1C=CN=C(C1C)CCC"}, {"compound_id": 3212026, "pref_name": "[[(PHENYLAMINO)THIOXOMETHYL]AMINO]METHYL DIETHYLDITHIOCARBAMATE", "inchikey": "RGLOIUKDSUIXEA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N3S3/c1-3-16(4-2)13(18)19-10-14-12(17)15-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H2,14,15,17)", "smiles": "S=C(SCNC(=S)NC=1C=CC=CC1)N(CC)CC"}, {"compound_id": 3434973, "pref_name": "2-[(4-CHLORO-2-METHYLPHENOXY)ACETOXY](METHYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "AYROFJQHKOOYBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClO6P/c1-11-7-13(17)5-6-14(11)20-8-15(18)23-12(2)24(19)21-9-16(3,4)10-22-24/h5-7,12H,8-10H2,1-4H3", "smiles": "CC(OC(=O)COc1ccc(Cl)cc1C)P2(=O)OCC(C)(C)CO2"}, {"compound_id": 3213595, "pref_name": "1H-INDENE, OCTAHYDRO-1,1,2,3,3-PENTAMETHYL-", "inchikey": "TUALLFJCLUYJEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26/c1-10-13(2,3)11-8-6-7-9-12(11)14(10,4)5/h10-12H,6-9H2,1-5H3", "smiles": "CC1C(C)(C)C2CCCCC2C1(C)C"}, {"compound_id": 3195632, "pref_name": "MELICOPINE", "inchikey": "PEWWLIQAXYMMAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3", "smiles": "COc1c(OC)c2c(n(C)c3c(cccc3)c2=O)c2c1OCO2"}, {"compound_id": 3434273, "pref_name": "N-(CYANO)METHYL(2-BROMO-1,3-THIAZOLE-5-YL)METHYL SULFOXIMINE", "inchikey": "NKGJYZPTIUCYBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6BrN3OS2/c1-13(11,10-4-8)3-5-2-9-6(7)12-5/h2H,3H2,1H3", "smiles": "CS(=O)(=NC#N)Cc1cnc(Br)s1"}, {"compound_id": 2128512, "pref_name": "TP-271", "inchikey": "IXMIZHVJXGKPJI-HMFHYXQTSA-N", "inchi": "InChI=1S/C27H31FN4O8/c1-31(2)19-12-8-10-7-11-13(28)9-14(30-26(39)15-5-4-6-32(15)3)20(33)17(11)21(34)16(10)23(36)27(12,40)24(37)18(22(19)35)25(29)38/h9-10,12,15,19,33,35-36,40H,4-8H2,1-3H3,(H2,29,38)(H,30,39)/t10-,12-,15-,19-,27-/m0/s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)[C@@H]5CCCN5C)cc(F)c4C[C@H]3C[C@@H]12"}, {"compound_id": 2125142, "pref_name": "RESERPINE", "inchikey": "QEVHRUUCFGRFIF-MDEJGZGSSA-N", "inchi": "InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1", "smiles": "COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC"}, {"compound_id": 3253076, "pref_name": "6-(4-(2-(((4-CHLOROPHENYL)SULFONYL)AMINO)ETHYL)PHENYL)-6-(3-PYRIDYL)HEX-5-ENOIC ACID", "inchikey": "LGHLGTHRJNIRCA-ZXKDJJQISA-N", "inchi": "InChI=1S/C25H25ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)/b24-5+", "smiles": "OC(=O)CCCC=C(/c1ccc(CCN[S](=O)(=O)c2ccc(Cl)cc2)cc1)c3cccnc3"}, {"compound_id": 3435651, "pref_name": "2-ACETAMIDO-N-TERT-PENTYLACRYLAMIDE", "inchikey": "VQRCCBTYCAAKMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2O2/c1-6-10(4,5)12-9(14)7(2)11-8(3)13/h2,6H2,1,3-5H3,(H,11,13)(H,12,14)", "smiles": "CCC(C)(C)NC(=O)C(=C)NC(=O)C"}, {"compound_id": 3234089, "pref_name": "GUANOSINE 5'-DIPHOSPHOGLUCOSE", "inchikey": "MVMSCBBUIHUTGJ-LRJDVEEWSA-N", "inchi": "InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1", "smiles": "C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N"}, {"compound_id": 3433997, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(3-CHLORO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "JIDCJBHJDCRVIY-UFFVCSGVSA-N", "inchi": "InChI=1S/C19H17ClN4O2/c1-3-24-11-16(17(25)15-8-7-12(2)22-18(15)24)19(26)23-21-10-13-5-4-6-14(20)9-13/h4-11H,3H2,1-2H3,(H,23,26)/b21-10+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2cccc(Cl)c2)C(=O)c3ccc(C)nc13"}, {"compound_id": 3459629, "pref_name": "2-AMINO-4-[6-METHOXY-2-(4-METHOXYPHENOXY)QUINOLIN-3-YL]-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "SFPCIGZXMBNMOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27N3O5/c1-29(2)13-23(33)26-24(14-29)37-27(31)21(15-30)25(26)20-12-16-11-19(35-4)9-10-22(16)32-28(20)36-18-7-5-17(34-3)6-8-18/h5-12,25H,13-14,31H2,1-4H3", "smiles": "COc1ccc(Oc2nc3ccc(OC)cc3cc2C4C(=C(N)OC5=C4C(=O)CC(C)(C)C5)C#N)cc1"}, {"compound_id": 3230030, "pref_name": "OCTANE, 1-ETHOXY-3,7-DIMETHYL-", "inchikey": "HCHHIPCZJSRFRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h11-12H,5-10H2,1-4H3", "smiles": "CCOCCC(C)CCCC(C)C"}, {"compound_id": 3444479, "pref_name": "4-(3-((4-ETHYLPHENYL)(5-(N-(4-(ETHYLSULFONYL)PHENYL)SULFAMOYL)-3-(TRIFLUOROMETHYL)NAPHTHALEN-1-YL)AMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "BXMCZUYKWNEWHZ-FYJGNVAPSA-N", "inchi": "InChI=1S/C40H35F3N2O9S2/c1-5-27-10-16-31(17-11-27)45(39(48)21-13-28-12-20-36(53-25(3)46)37(22-28)54-26(4)47)35-24-29(40(41,42)43)23-34-33(35)8-7-9-38(34)56(51,52)44-30-14-18-32(19-15-30)55(49,50)6-2/h7-24,44H,5-6H2,1-4H3/b21-13+", "smiles": "CCc1ccc(cc1)N(C(=O)\\C=C\\c2ccc(OC(=O)C)c(OC(=O)C)c2)c3cc(cc4c(cccc34)S(=O)(=O)Nc5ccc(cc5)S(=O)(=O)CC)C(F)(F)F"}, {"compound_id": 3430880, "pref_name": "2-((2-CHLOROPHENOXY)METHYL)-5-(2,4-DICHLORO-5-FLUOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "AHTNQLJUNMNKRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl3FN2O2/c16-9-3-1-2-4-13(9)22-7-14-20-21-15(23-14)8-5-12(19)11(18)6-10(8)17/h1-6H,7H2", "smiles": "Fc1cc(c(Cl)cc1Cl)c2oc(COc3ccccc3Cl)nn2"}, {"compound_id": 2129371, "pref_name": "L-ARABINOSE", "inchikey": "SRBFZHDQGSBBOR-QMKXCQHVSA-N", "inchi": "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1", "smiles": "O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O"}, {"compound_id": 3247503, "pref_name": "N-BUTYL-N-(1-HYDROXYBUTYL)NITROUS AMIDE", "inchikey": "QBBVUPNWYMMECP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2O2/c1-3-5-7-10(9-12)8(11)6-4-2/h8,11H,3-7H2,1-2H3", "smiles": "CCCCN(C(CCC)O)N=O"}, {"compound_id": 3198763, "pref_name": "2,3-DIHYDRO-1-BENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "WEVFUSSJCGAVOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11)", "smiles": "C1C(OC2=CC=CC=C21)C(=O)O"}, {"compound_id": 3449470, "pref_name": "(1R,5R)-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL PIVALATE", "inchikey": "WCVUNNFIMHHLHB-NXEZZACHSA-N", "inchi": "InChI=1S/C13H23NO2/c1-13(2,3)12(15)16-11-7-9-5-6-10(8-11)14(9)4/h9-11H,5-8H2,1-4H3/t9-,10-/m1/s1", "smiles": "CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(C)(C)C"}, {"compound_id": 3433668, "pref_name": "2-CHLORO-N-(2-METHYL-16-OXOOXACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "BAIWGRHVSGYOJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34ClNO4S/c1-18-16-17-19(24-29(26,27)21-14-11-10-13-20(21)23)12-8-6-4-2-3-5-7-9-15-22(25)28-18/h10-11,13-14,18-19,24H,2-9,12,15-17H2,1H3", "smiles": "CC1CCC(CCCCCCCCCCC(=O)O1)NS(=O)(=O)c2ccccc2Cl"}, {"compound_id": 3198559, "pref_name": "ACROMELIC ACID A", "inchikey": "CWXNEBSQRIECMV-PJKMHFRUSA-N", "inchi": "InChI=1S/C13H14N2O7/c16-9(17)3-6-7(4-14-10(6)13(21)22)5-1-2-8(12(19)20)15-11(5)18/h1-2,6-7,10,14H,3-4H2,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/t6-,7+,10-/m0/s1", "smiles": "OC(=O)C[C@@H]1[C@H](NC[C@@H]1C1=CC=C(NC1=O)C(O)=O)C(O)=O"}, {"compound_id": 3436591, "pref_name": "1-(4-FLUOROPHENYL)-3-(6-TRIFLUOROMETHOXYBENZOTHIAZOL-2-YL)UREA", "inchikey": "LNJJWDLYHSOYTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F4N3O2S/c16-8-1-3-9(4-2-8)20-13(23)22-14-21-11-6-5-10(7-12(11)25-14)24-15(17,18)19/h1-7H,(H2,20,21,22,23)", "smiles": "Fc1ccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1"}, {"compound_id": 3426990, "pref_name": "2-BENZYLOXY-1-HYDROXY-10,14,17,17-TETRAMETHYL-4,9,11,12-TETRA(METHYLCARBONYLOXY)-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-15-YL 3-BENZYLAMINO-2-HYDROXY-3-PHENYLPROPANOATE ", "inchikey": "TZTBGPMYVAUKNT-GBFWYFJSSA-N", "inchi": "InChI=1S/C51H57NO16/c1-27-35(66-47(60)40(57)39(32-18-12-9-13-19-32)52-45(58)33-20-14-10-15-21-33)25-51(61)44(67-46(59)34-22-16-11-17-23-34)42-49(8,36(63-28(2)53)24-37-50(42,26-62-37)68-31(5)56)43(65-30(4)55)41(64-29(3)54)38(27)48(51,6)7/h9-23,35-37,39-44,57,61H,24-26H2,1-8H3,(H,52,58)/t35-,36-,37+,39-,40+,41+,42-,43-,44-,49+,50-,51+/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]13C)C5(C)C)C"}, {"compound_id": 3230163, "pref_name": "BENZENE, 1,2-DICHLORO-3-METHYL-", "inchikey": "GWLKCPXYBLCEKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3", "smiles": "Cc1cccc(Cl)c1Cl"}, {"compound_id": 3252157, "pref_name": "ACEGLATONE", "inchikey": "ZOZKYEHVNDEUCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O8/c1-3(11)15-7-5-6(18-9(7)13)8(10(14)17-5)16-4(2)12/h5-8H,1-2H3", "smiles": "CC(=O)OC1C2OC(=O)C(OC(C)=O)C2OC1=O"}, {"compound_id": 3246705, "pref_name": "3-[CHLORO-(2-OXO-1,3-OXAZOLIDIN-3-YL)PHOSPHORYL]-1,3-OXAZOLIDIN-2-ONE", "inchikey": "KLDLRDSRCMJKGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClN2O5P/c7-15(12,8-1-3-13-5(8)10)9-2-4-14-6(9)11/h1-4H2", "smiles": "Cl[P](=O)(N1CCOC1=O)N2CCOC2=O"}, {"compound_id": 3219300, "pref_name": "ETORICOXIB 1'-N'-OXIDE", "inchikey": "KMLFAHIIJSUUPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O3S/c1-12-3-4-14(11-21(12)22)18-17(9-15(19)10-20-18)13-5-7-16(8-6-13)25(2,23)24/h3-11H,1-2H3", "smiles": "Cc1ccc(cn1=O)c1c(cc(cn1)Cl)c1ccc(cc1)S(=O)(=O)C"}, {"compound_id": 3193406, "pref_name": "CHOLEST-5-EN-3\u00df-YL FORMATE", "inchikey": "YEYCQJVCAMFWCO-PXBBAZSNSA-N", "inchi": "InChI=1/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3", "smiles": "O=COC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1"}, {"compound_id": 3245670, "pref_name": "BIS(2-AMINOETHYL) HYDROGEN PHOSPHATE", "inchikey": "UZKVIEIYYUANJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H13N2O4P/c5-1-3-9-11(7,8)10-4-2-6/h1-6H2,(H,7,8)", "smiles": "NCCOP(=O)(O)OCCN"}, {"compound_id": 3212206, "pref_name": "4-(ETHYL(2-METHOXYETHYL)AMMONIO)-O-TOLUIDINIUM DI(TOLUENE-4-SULPHONATE)", "inchikey": "ILKZXYARHQNMEF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20N2O.2C7H8O3S/c1-4-14(7-8-15-3)11-5-6-12(13)10(2)9-11;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-6,9H,4,7-8,13H2,1-3H3;2*2-5H,1H3,(H,8,9,10)", "smiles": "CC[NH+](CCOC)c1ccc([NH3+])c(C)c1.Cc2ccc(cc2)S(=O)(=O)[O-].Cc3ccc(cc3)S(=O)(=O)[O-]"}, {"compound_id": 3227246, "pref_name": "2-ALLYLPHENOL", "inchikey": "QIRNGVVZBINFMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2", "smiles": "Oc1ccccc1CC=C"}, {"compound_id": 3240592, "pref_name": "1-BENZYL-4-PIPERIDONE", "inchikey": "SJZKULRDWHPHGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2", "smiles": "O=C1CCN(Cc2ccccc2)CC1"}, {"compound_id": 3202052, "pref_name": "PENTANE, 1,1,1,2,2,3,4,5,5,5-DECAFLUORO-, (3R,4S)-", "inchikey": "RIQRGMUSBYGDBL-NCGGTJAESA-N", "inchi": "InChI=1S/C5H2F10/c6-1(2(7)4(10,11)12)3(8,9)5(13,14)15/h1-2H/t1-,2+/m1/s1", "smiles": "F[C@@H]([C@@H](F)C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3194591, "pref_name": "2-METHOXYETHYL (9Z,12Z)-OCTADECA-9,12-DIENOATE", "inchikey": "AGMHUAMNZCJLBA-NQLNTKRDSA-N", "inchi": "InChI=1/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)24-20-19-23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3", "smiles": "O=C(OCCOC)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3223451, "pref_name": "2-BROMO-1,1,3-TRIMETHOXYPROPANE", "inchikey": "GAFSXURUCDQGFB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13BrO3/c1-8-4-5(7)6(9-2)10-3/h5-6H,4H2,1-3H3", "smiles": "BrC(COC)C(OC)OC"}, {"compound_id": 3451774, "pref_name": "1-(4-AMINOPHENYL)-3-(3-CHLOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "BKCSZXHDUUMKNU-RUDMXATFSA-N", "inchi": "InChI=1S/C15H12ClNO/c16-13-3-1-2-11(10-13)4-9-15(18)12-5-7-14(17)8-6-12/h1-10H,17H2/b9-4+", "smiles": "Nc1ccc(cc1)C(=O)\\C=C\\c2cccc(Cl)c2"}, {"compound_id": 3221225, "pref_name": "ACETAMIDE, N-(2,4-DIBROMOPHENYL)-", "inchikey": "AIDNLFKPDZOXHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Br2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)", "smiles": "CC(=O)Nc1c(Br)cc(Br)cc1"}, {"compound_id": 2124742, "pref_name": "NATAMYCIN", "inchikey": "NCXMLFZGDNKEPB-FFPOYIOWSA-N", "inchi": "InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1", "smiles": "C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O"}, {"compound_id": 3431882, "pref_name": "CIS-N-(4-(4-AMINO-1-(4-(4-ISOPROPYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "PAFOOYBINUNMGT-ZRZAMGCNSA-N", "inchi": "InChI=1S/C31H36ClN9O/c1-19(2)39-14-16-40(17-15-39)22-10-12-23(13-11-22)41-30-26(29(33)34-18-35-30)27(38-41)20-6-8-21(9-7-20)36-31-37-25-5-3-4-24(32)28(25)42-31/h3-9,18-19,22-23H,10-17H2,1-2H3,(H,36,37)(H2,33,34,35)/t22-,23+", "smiles": "CC(C)N1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)cc4)c7c(N)ncnc37"}, {"compound_id": 3231790, "pref_name": "C12-ALKYL-8-ETHOXY-SULFATE", "inchikey": "BHBLZGIVCIYBCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O12S/c1-2-3-4-5-6-7-8-9-10-11-12-32-13-14-33-15-16-34-17-18-35-19-20-36-21-22-37-23-24-38-25-26-39-27-28-40-41(29,30)31/h2-28H2,1H3,(H,29,30,31)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3457826, "pref_name": "3-(4-CHLOROBENZYLIDENEAMINO)-3,4,6,7,8,9-HEXAHYDRO-4-IMINO-5-PHENYL-5H,10H-PYRIMIDO[4,5-B]QUINOLINE", "inchikey": "BWWHPSLYDQQVQN-QMKOEEHCSA-N", "inchi": "InChI=1S/C24H22ClN5/c25-18-12-10-16(11-13-18)14-28-30-15-27-24-22(23(30)26)21(17-6-2-1-3-7-17)19-8-4-5-9-20(19)29-24/h1-3,6-7,10-15,21,26,29H,4-5,8-9H2/b26-23?,28-14+", "smiles": "Clc1ccc(\\C=N\\N2C=NC3=C(C(C4=C(CCCC4)N3)c5ccccc5)C2=N)cc1"}, {"compound_id": 3208608, "pref_name": "METHYL OCTANOATE", "inchikey": "JGHZJRVDZXSNKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3", "smiles": "CCCCCCCC(=O)OC"}, {"compound_id": 3457926, "pref_name": "(-)-JERVINONE", "inchikey": "XTNZUJAWYJIUPN-WKWNSBFHSA-N", "inchi": "InChI=1S/C27H37NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,19-21,23-24,28H,6-13H2,1-4H3/t14-,16+,19-,20-,21+,23+,24-,26-,27-/m0/s1", "smiles": "C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC=C6CC(=O)CC[C@]6(C)[C@H]5C(=O)C4=C3C)[C@@H]2C"}, {"compound_id": 3251200, "pref_name": "2,4-DIBROMOTOLUENE", "inchikey": "GHWYNNFPUGEYEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Br2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3", "smiles": "Cc1ccc(Br)cc1Br"}, {"compound_id": 3192866, "pref_name": "8-METHYL-1-OXASPIRO[4.5]DECAN-2-ONE", "inchikey": "COWIMPXRUUJKQF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-8-2-5-10(6-3-8)7-4-9(11)12-10/h8H,2-7H2,1H3", "smiles": "O=C1OC2(CC1)CCC(C)CC2"}, {"compound_id": 3213772, "pref_name": "23-HYDROXY-3,6,9,12,15,18,21-HEPTAOXATRICOS-1-YL OCTADECANOATE", "inchikey": "MOKBFXZQXUZAMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(36)44-33-32-43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-35/h35H,2-33H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3256959, "pref_name": "5-BROMO-2-FLUOROBENZALDEHYDE", "inchikey": "MMFGGDVQLQQQRX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4BrFO/c8-6-1-2-7(9)5(3-6)4-10/h1-4H", "smiles": "O=CC1=CC(Br)=CC=C1F"}, {"compound_id": 3211726, "pref_name": "2-(4-AMINOPHENYL)ETHANOL", "inchikey": "QXHDYMUPPXAMPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6,9H2", "smiles": "OCCC1=CC=C(N)C=C1"}, {"compound_id": 3205514, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[7-PHENYL-7-(2,4,5-TRIMETHYL-3,6-DIOXOCYCLOHEXA-1,4-DIEN-1-YL)HEPTANOYL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ZQJLOFNRURZAIC-XUCPCBLWSA-N", "inchi": "InChI=1S/C28H34O10/c1-14-15(2)22(31)20(16(3)21(14)30)18(17-10-6-4-7-11-17)12-8-5-9-13-19(29)37-28-25(34)23(32)24(33)26(38-28)27(35)36/h4,6-7,10-11,18,23-26,28,32-34H,5,8-9,12-13H2,1-3H3,(H,35,36)/t18?,23-,24-,25+,26-,28?/m0/s1", "smiles": "CC1=C(C)C(=O)C(=C(C)C1=O)C(CCCCCC(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccccc1"}, {"compound_id": 2126511, "pref_name": "DOVITINIB LACTATE", "inchikey": "QDPVYZNVVQQULH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21FN6O.C3H6O3.H2O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29;1-2(4)3(5)6;/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29);2,4H,1H3,(H,5,6);1H2", "smiles": "CC(O)C(=O)O.CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1.O"}, {"compound_id": 3245066, "pref_name": "1-NONENE", "inchikey": "JRZJOMJEPLMPRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3", "smiles": "CCCCCCCC=C"}, {"compound_id": 3431849, "pref_name": "N'-[(1E)-(5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE]-4-NITRO BENZOHYDRAZIDE ", "inchikey": "DKJYDWUUIZPQHS-RGVLZGJSSA-N", "inchi": "InChI=1S/C18H14ClN5O3/c1-12-16(17(19)23(22-12)14-5-3-2-4-6-14)11-20-21-18(25)13-7-9-15(10-8-13)24(26)27/h2-11H,1H3,(H,21,25)/b20-11+", "smiles": "Cc1nn(c(Cl)c1\\C=N\\NC(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3"}, {"compound_id": 3456421, "pref_name": "1,1,1-TRIFLUORO-3-(2-METHYLBENZYLTHIO)PROPAN-2-ONE", "inchikey": "YWKFOTNAUBNGOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3OS/c1-8-4-2-3-5-9(8)6-16-7-10(15)11(12,13)14/h2-5H,6-7H2,1H3", "smiles": "Cc1ccccc1CSCC(=O)C(F)(F)F"}, {"compound_id": 3200306, "pref_name": "NIVALENOL", "inchikey": "UKOTXHQERFPCBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3", "smiles": "CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO"}, {"compound_id": 3201905, "pref_name": "VINYL 9-OXO-2,5,8,10-TETRAOXADODEC-11-ENOATE", "inchikey": "UQXAJSCITZRYBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O7/c1-3-14-9(11)16-7-5-13-6-8-17-10(12)15-4-2/h3-4H,1-2,5-8H2", "smiles": "C=COC(=O)OCCOCCOC(=O)OC=C"}, {"compound_id": 3254803, "pref_name": "ACETAMIDE, N,N-BIS[2-(ACETYLOXY)ETHYL]-", "inchikey": "JIPCOUYOBWRZJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO5/c1-8(12)11(4-6-15-9(2)13)5-7-16-10(3)14/h4-7H2,1-3H3", "smiles": "CC(=O)OCCN(CCOC(=O)C)C(=O)C"}, {"compound_id": 3427225, "pref_name": "[(6-CHLORO-PYRIDIN-3-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID ", "inchikey": "ABVNVACQTBSWKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9ClN2O6P2/c7-5-2-1-4(3-8-5)9-6(16(10,11)12)17(13,14)15/h1-3,6,9H,(H2,10,11,12)(H2,13,14,15)", "smiles": "OP(=O)(O)C(Nc1ccc(Cl)nc1)P(=O)(O)O"}, {"compound_id": 3211093, "pref_name": "1,7-DIMETHYLNAPHTHALENE", "inchikey": "SPUWFVKLHHEKGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3", "smiles": "Cc1cc2c(C)cccc2cc1"}, {"compound_id": 3206789, "pref_name": "2-PHENYLETHYL HEXANOATE", "inchikey": "BUYNWUMUDHPPDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3", "smiles": "CCCCCC(=O)OCCc1ccccc1"}, {"compound_id": 3235789, "pref_name": "1-HYDROXY-4-(2-((2-METHOXYETHYL)AMINO)-2-OXOETHOXY)-2-NAPHTHOIC ACID", "inchikey": "KQOISVWHDJYHLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO6/c1-22-7-6-17-14(18)9-23-13-8-12(16(20)21)15(19)11-5-3-2-4-10(11)13/h2-5,8,19H,6-7,9H2,1H3,(H,17,18)(H,20,21)", "smiles": "COCCNC(=O)COc1cc(C(=O)O)c(O)c2ccccc12"}, {"compound_id": 3231076, "pref_name": "CINOXOLONE", "inchikey": "LLHKWQVCQJLCRR-FUMGLWPYSA-N", "inchi": "InChI=1S/C41H56O5/c1-27(42)46-33-16-18-39(7)31(35(33,2)3)15-19-40(8)38(6)23-22-36(4)20-21-37(5,26-30(36)29(38)25-32(43)41(39,40)9)34(44)45-24-17-28-13-11-10-12-14-28/h10-14,17,24-25,30-31,33H,15-16,18-23,26H2,1-9H3/b24-17+/t30-,31-,33+,36+,37+,38+,39-,40-,41+/m0/s1", "smiles": "CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@]4(C)CC[C@@]5(C)CC[C@@](C)(C[C@H]5C4=CC(=O)[C@]23C)C(=O)O/C=C/c2ccccc2)C1(C)C"}, {"compound_id": 3454514, "pref_name": "N-(3-CHLOROPHENYL)-2-(3-CHLOROPHENYLAMINO)-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "LYDJUKSSQXUIDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl2N2O3S/c1-20(2)11-17(23-15-7-3-5-13(21)9-15)19(18(25)12-20)28(26,27)24-16-8-4-6-14(22)10-16/h3-10,23-24H,11-12H2,1-2H3", "smiles": "CC1(C)CC(=O)C(=C(C1)Nc2cccc(Cl)c2)S(=O)(=O)Nc3cccc(Cl)c3"}, {"compound_id": 3251431, "pref_name": "ETHANOL, 2-[[4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-1-NAPHTHALENYL]AMINO]-", "inchikey": "VWGJTRUCDOJLSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrN5O5/c19-14-9-11(23(26)27)10-17(24(28)29)18(14)22-21-16-6-5-15(20-7-8-25)12-3-1-2-4-13(12)16/h1-6,9-10,20,25H,7-8H2/b22-21+", "smiles": "OCCNc1c2ccccc2c(cc1)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3223088, "pref_name": "SODIUM 2-[[(3A,5\u00df,12A)-3,12-DIHYDROXY-24-OXOCHOLAN-24-YL]AMINO]ETHANE-1-SULPHONATE", "inchikey": "YXHRQQJFKOHLAP-FVCKGWAHSA-M", "inchi": "InChI=1/C26H45NO6S.Na/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].O=C(NCCS(=O)(=O)[O-])CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C"}, {"compound_id": 3444837, "pref_name": "5-(((4-BROMOBENZYL)(3,4,5-TRIMETHOXYPHENYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "PQPQTKXKZSQOOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26BrNO5/c1-28-21-10-7-17(11-20(21)27)15-26(14-16-5-8-18(25)9-6-16)19-12-22(29-2)24(31-4)23(13-19)30-3/h5-13,27H,14-15H2,1-4H3", "smiles": "COc1ccc(CN(Cc2ccc(Br)cc2)c3cc(OC)c(OC)c(OC)c3)cc1O"}, {"compound_id": 3252846, "pref_name": "ECC", "inchikey": "YXALYBMHAYZKAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2", "smiles": "O=C(OCC1CCC2OC2C1)C3CCC4OC4C3"}, {"compound_id": 3246155, "pref_name": "N-(12-OXO-10H-ISOINDOLO[1,2-B]QUINAZOLIN-8-YL)ACETAMIDE", "inchikey": "GIYORETUPYJWBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O2/c1-10(21)18-12-6-7-15-11(8-12)9-20-16(19-15)13-4-2-3-5-14(13)17(20)22/h2-8H,9H2,1H3,(H,18,21)", "smiles": "CC(=Nc1ccc2c(c1)CN1C(=N2)c2ccccc2C1=O)O"}, {"compound_id": 3459212, "pref_name": "17-[2-(PYRROLIDIN-1-YL)ETHYL]-17-AZAPENTACYCLO[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]NONADECA-2,4,6,9(14),10,12-HEXAENE-16,18-DIONE", "inchikey": "PJEVYNWMKMULAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O2/c27-23-21-19-15-7-1-2-8-16(15)20(18-10-4-3-9-17(18)19)22(21)24(28)26(23)14-13-25-11-5-6-12-25/h1-4,7-10,19-22H,5-6,11-14H2", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1CCN6CCCC6"}, {"compound_id": 3451018, "pref_name": "8,9-DIDEHYDRO-LO-KETORYANODINE", "inchikey": "FJBQJGVCHRSEIM-IWTUSGJKSA-N", "inchi": "InChI=1S/C25H31NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-8,10,12,17,26,29-33H,9,11H2,1-5H3/t17-,18+,19+,20+,21+,22-,23-,24-,25-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6(C(=O)C(=CC[C@]46O)C)[C@@]3(O)[C@]15C"}, {"compound_id": 3252883, "pref_name": "OCTA-(3Z,5E)-DIEN-1-OL", "inchikey": "ZVVFQUSSYQVVJC-ICWBMWKASA-N", "inchi": "InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h3-6,9H,2,7-8H2,1H3/b4-3+,6-5-", "smiles": "CC/C=C/C=CCCO"}, {"compound_id": 3262293, "pref_name": "METHANESULFONAMIDE, N-[2-[(2,6-DICYANO-4-METHYLPHENYL)AZO]-5-(DIETHYLAMINO)PHENYL]-", "inchikey": "NSLHLMXJNOITEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N6O2S/c1-5-26(6-2)17-7-8-18(19(11-17)25-29(4,27)28)23-24-20-15(12-21)9-14(3)10-16(20)13-22/h7-11,25H,5-6H2,1-4H3/b24-23+", "smiles": "CCN(CC)c1cc(NS(=O)(=O)C)c(cc1)N=Nc1c(cc(C)cc1C#N)C#N"}, {"compound_id": 3202096, "pref_name": "GAMBIERIC ACID B", "inchikey": "PLNXKBYHTXJJIY-ZAXYGDKESA-N", "inchi": "InChI=1/C60H94O16/c1-31(19-32(2)29-61)20-42-34(4)22-48-57(8,75-42)28-45-54(72-48)55(65)60(11)50(70-45)27-44-53(76-60)33(3)13-12-14-40-39(68-44)15-16-46-58(9,73-40)30-59(10)49(71-46)26-43-41(74-59)17-18-56(7,66)47(69-43)25-37(62)24-38-21-35(5)52(67-38)36(6)23-51(63)64/h12-13,19,32-33,35-50,52-55,61-62,65-66H,4,14-18,20-30H2,1-3,5-11H3,(H,63,64)/b13-12-,31-19+/t32-,33+,35+,36+,37-,38-,39+,40-,41+,42-,43-,44-,45-,46-,47+,48-,49+,50+,52-,53+,54-,55+,56+,57+,58+,59-,60+/s2", "smiles": "[H][C@]1(O[C@@H](C[C@@H](O)C[C@@H]2O[C@]3([H])C[C@]4([H])O[C@]5([H])CC[C@]6([H])O[C@]7([H])C[C@]8([H])O[C@]9([H])C[C@]%10(C)O[C@H](CC(C)=C[C@@H](C)CO)C(=C)C[C@@]%10([H])O[C@@]9([H])[C@H](O)[C@@]8(C)O[C@@]7([H])[C@@H](C)C=C/C[C@@]6([H])O[C@@]5(C)C[C@@]4(C)O[C@@]3([H])CC[C@]2(C)O)C[C@@H]1C)[C@@H](C)CC(O)=O"}, {"compound_id": 3435163, "pref_name": "N4,N5-DIBUTYL-3-((4-CHLOROPHENYLSULFONYL)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "ISDRBPMWHFOYQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26ClN3O5S/c1-3-5-11-22-19(25)17-16(24-29-18(17)20(26)23-12-6-4-2)13-30(27,28)15-9-7-14(21)8-10-15/h7-10H,3-6,11-13H2,1-2H3,(H,22,25)(H,23,26)", "smiles": "CCCCNC(=O)c1onc(CS(=O)(=O)c2ccc(Cl)cc2)c1C(=O)NCCCC"}, {"compound_id": 3212899, "pref_name": "HENTRICONTAN-16-ONE", "inchikey": "UNRFDARCMOHDBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3", "smiles": "O=C(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3232125, "pref_name": "2-(HEXYLOXY)TETRAHYDRO-2H-PYRAN", "inchikey": "LMUWFXQGRIPPJK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-2-3-4-6-9-12-11-8-5-7-10-13-11/h11H,2-10H2,1H3", "smiles": "O(CCCCCC)C1OCCCC1"}, {"compound_id": 3255820, "pref_name": "6-(TERT-BUTYL)-1-METHYLNAPHTHALENE", "inchikey": "UJCRBWGNDBJACW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-11-6-5-7-12-10-13(15(2,3)4)8-9-14(11)12/h5-10H,1-4H3", "smiles": "Cc1cccc2c1ccc(c2)C(C)(C)C"}, {"compound_id": 3232398, "pref_name": "3,7-DIMETHYLOCTANAL", "inchikey": "UCSIFMPORANABL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h8-10H,4-7H2,1-3H3", "smiles": "CC(C)CCCC(C)CC=O"}, {"compound_id": 3243450, "pref_name": "BENZENE, 1-(BROMOMETHYL)-4-METHOXY-", "inchikey": "GIGRWGTZFONRKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3", "smiles": "COc1ccc(CBr)cc1"}, {"compound_id": 3451247, "pref_name": "1-(3,4-DIMETHOXYPHENYL)-4-HYDROXY-3-(HYDROXYMETHYL)-6,7-DIMETHOXYNAPHTHALENE-2-CARBOXYLIC ACID LACTONE", "inchikey": "QYTUVWZTOIRLRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20O7/c1-25-15-6-5-11(7-16(15)26-2)19-12-8-17(27-3)18(28-4)9-13(12)21(23)14-10-29-22(24)20(14)19/h5-9,23H,10H2,1-4H3", "smiles": "COc1ccc(cc1OC)c2c3C(=O)OCc3c(O)c4cc(OC)c(OC)cc24"}, {"compound_id": 3194227, "pref_name": "BIS(NEOPENTYL GLYCOLATO)DIBORON", "inchikey": "MDNDJMCSXOXBFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20B2O4/c1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12/h5-8H2,1-4H3", "smiles": "CC1(C)COB(OC1)B1OCC(C)(C)CO1"}, {"compound_id": 3440598, "pref_name": "2-(8-METHOXY-3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALENE-2-YLAMINO)ETHYL-2-ACETAMIDOACETATE", "inchikey": "KEDDCSMPSMGAAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O6/c1-10-16(19-7-8-26-14(22)9-20-11(2)21)18(24)15-12(17(10)23)5-4-6-13(15)25-3/h4-6,19H,7-9H2,1-3H3,(H,20,21)", "smiles": "COc1cccc2C(=O)C(=C(NCCOC(=O)CNC(=O)C)C(=O)c12)C"}, {"compound_id": 2125518, "pref_name": "TRIAZOLAM", "inchikey": "JOFWLTCLBGQGBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3", "smiles": "Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2"}, {"compound_id": 3448934, "pref_name": "5-METHOXY-2-METHYL-2,3-DIHYDROBENZOFURAN", "inchikey": "DHLIJVBAPFOASD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-7-5-8-6-9(11-2)3-4-10(8)12-7/h3-4,6-7H,5H2,1-2H3", "smiles": "COc1ccc2OC(C)Cc2c1"}, {"compound_id": 3460191, "pref_name": "3-(4-METHOXYPHENYL)-4-(4-METHYLPHENYL)ISOTHIOCHROMENO[3,4-E][1,2]OXAZINE", "inchikey": "CIDYCOCCYJPGHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19NO2S/c1-16-7-9-17(10-8-16)22-23(18-11-13-20(27-2)14-12-18)26-28-24-21-6-4-3-5-19(21)15-29-25(22)24/h3-15H,1-2H3", "smiles": "COc1ccc(cc1)C2=NOC3=C4C=CC=CC4=CSC3=C2c5ccc(C)cc5"}, {"compound_id": 2321944, "pref_name": "LAPACHONE", "inchikey": "QZPQTZZNNJUOLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3", "smiles": "CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O"}, {"compound_id": 3254733, "pref_name": "2-[2-[4-[(4-CHLOROPHENYL)BENZYL]PIPERAZIN-1-YL]ETHOXY]ETHYL 2-(3-BENZOYLPHENYL)BUTYRATE DIHYDROCHLORIDE", "inchikey": "XPWHBEMKUFIMEV-UHFFFAOYSA-N", "inchi": "InChI=1/C38H41ClN2O4.2ClH/c1-2-35(31-12-8-13-32(27-31)37(42)30-9-4-3-5-10-30)38(43)45-26-25-44-24-23-40-19-21-41(22-20-40)28-33-11-6-7-14-36(33)29-15-17-34(39)18-16-29;;/h3-18,27,35H,2,19-26,28H2,1H3;2*1H", "smiles": "Cl.Cl.O=C(OCCOCCN1CCN(CC=2C=CC=CC2C3=CC=C(Cl)C=C3)CC1)C(C=4C=CC=C(C4)C(=O)C=5C=CC=CC5)CC"}, {"compound_id": 3432851, "pref_name": "1-(5-CHLORO-2-HYDROXYPHENYL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "WGKASIDCKLLXKI-XBXARRHUSA-N", "inchi": "InChI=1S/C16H13ClO3/c1-20-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17)5-9-16(14)19/h2-10,19H,1H3/b8-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc(Cl)ccc2O)cc1"}, {"compound_id": 3232250, "pref_name": "11-KETOTESTOSTERONE", "inchikey": "WTPMRQZHJLJSBO-XQALERBDSA-N", "inchi": "InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1", "smiles": "CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4O)C"}, {"compound_id": 3218205, "pref_name": "HEPTYL-GLUTATHIONE", "inchikey": "CKHDGVXSRMQISO-STQMWFEESA-N", "inchi": "InChI=1S/C17H31N3O6S/c1-2-3-4-5-6-9-27-11-13(16(24)19-10-15(22)23)20-14(21)8-7-12(18)17(25)26/h12-13H,2-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1", "smiles": "CCCCCCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O"}, {"compound_id": 3211202, "pref_name": "CHLORINATED PARAFFINS", "inchikey": "QKUNKVYPGIOQNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H44Cl6/c1-3-7-19(25)9-5-11-21(27)13-15-23(29)17-18-24(30)16-14-22(28)12-6-10-20(26)8-4-2/h19-24H,3-18H2,1-2H3", "smiles": "CCCC(Cl)CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCCC(Cl)CCC"}, {"compound_id": 3195574, "pref_name": "2-METHOXYBENZYLAMINE", "inchikey": "PXJACNDVRNAFHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6,9H2,1H3", "smiles": "COc1c(C[NH3+])cccc1"}, {"compound_id": 3197207, "pref_name": "THIONAPHTHENE-2-CARBOXYLIC ACID", "inchikey": "DYSJMQABFPKAQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)", "smiles": "OC(=O)c1cc2ccccc2s1"}, {"compound_id": 3458747, "pref_name": "2-(E)-(4-METHYSULFONYL)BENZYLIDENE-6-(N-METHYL-N-(M-TOLYL)AMINOMETHYL)CYCLOHEXANONE", "inchikey": "XUSNNPRYIULRKR-XDJHFCHBSA-N", "inchi": "InChI=1S/C23H27NO3S/c1-17-6-4-9-21(14-17)24(2)16-20-8-5-7-19(23(20)25)15-18-10-12-22(13-11-18)28(3,26)27/h4,6,9-15,20H,5,7-8,16H2,1-3H3/b19-15+", "smiles": "CN(CC1CCC\\C(=C/c2ccc(cc2)S(=O)(=O)C)\\C1=O)c3cccc(C)c3"}, {"compound_id": 3222982, "pref_name": "CHLORMETHIURON", "inchikey": "IBZZDPVVVSNQOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2S/c1-7-6-8(11)4-5-9(7)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)", "smiles": "CN(C)C(=S)Nc1ccc(Cl)cc1C"}, {"compound_id": 3123004, "pref_name": "OPNURASIB", "inchikey": "AZUYLZMQTIKGSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28ClN7O/c1-5-24(38)36-14-29(15-36)10-20(11-29)37-17(3)25(26-21-13-31-33-22(21)8-16(2)27(26)30)28(34-37)18-6-7-23-19(9-18)12-32-35(23)4/h5-9,12-13,20H,1,10-11,14-15H2,2-4H3,(H,31,33)", "smiles": "C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5C)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1"}, {"compound_id": 3231678, "pref_name": "9-FLUORO-11\u00df,21-DIHYDROXY-16A,17-(ISOPROPYLIDENEDIOXY)PREGNA-1,4-DIENE-3,20-DIONE 21-(DIHYDROGEN PHOSPHATE)", "inchikey": "NXLTXRVPGUCAHF-UHFFFAOYSA-N", "inchi": "InChI=1/C24H32FO9P/c1-20(2)33-19-10-16-15-6-5-13-9-14(26)7-8-21(13,3)23(15,25)17(27)11-22(16,4)24(19,34-20)18(28)12-32-35(29,30)31/h7-9,15-17,19,27H,5-6,10-12H2,1-4H3,(H2,29,30,31)", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC5OC(OC5(C(=O)COP(=O)(O)O)C4(C)CC(O)C32F)(C)C)C"}, {"compound_id": 3452796, "pref_name": "(E)-2-(4-ACETAMIDOPHENYL)-3-(4-(METHYLSULFONYL)PHENYL)ACRYLIC ACID", "inchikey": "LPCXGKFEWGKXLZ-GZTJUZNOSA-N", "inchi": "InChI=1S/C18H17NO5S/c1-12(20)19-15-7-5-14(6-8-15)17(18(21)22)11-13-3-9-16(10-4-13)25(2,23)24/h3-11H,1-2H3,(H,19,20)(H,21,22)/b17-11+", "smiles": "CC(=O)Nc1ccc(cc1)\\C(=C/c2ccc(cc2)S(=O)(=O)C)\\C(=O)O"}, {"compound_id": 3256830, "pref_name": "P-BROMOBENZYL CHLORIDE", "inchikey": "BSIIGUGKOPPTPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrCl/c8-7-3-1-6(5-9)2-4-7/h1-4H,5H2", "smiles": "ClCc1ccc(Br)cc1"}, {"compound_id": 3241992, "pref_name": "TETRAHYDROGEN [29H,31H-PHTHALOCYANINE-2,9,16,23-TETRASULPHONATO(6-)-N29,N30,N31,N32]COBALTATE(4-)", "inchikey": "JWIVNTPAPAUJSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H22N8O12S4/c41-53(42,43)13-1-5-17-21(9-13)29-33-25(17)37-30-22-10-14(54(44,45)46)2-6-18(22)27(34-30)39-32-24-12-16(56(50,51)52)4-8-20(24)28(36-32)40-31-23-11-15(55(47,48)49)3-7-19(23)26(35-31)38-29/h1-12,33-35,37-38H,(H,36,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)", "smiles": "[Co++].[O-][S](=O)(=O)c1ccc2c3[n-]c(nc4nc(nc5nc([n-]c6nc(n3)c7cc(ccc67)[S]([O-])(=O)=O)c8cc(ccc58)[S]([O-])(=O)=O)c9cc(ccc49)[S]([O-])(=O)=O)c2c1.[H+].[H+].[H+].[H+]"}, {"compound_id": 3210603, "pref_name": "1(2H)-NAPHTHALENONE, 3,4-DIHYDRO-5-METHOXY-", "inchikey": "BRCPWISABURVIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-13-11-7-3-4-8-9(11)5-2-6-10(8)12/h3-4,7H,2,5-6H2,1H3", "smiles": "COc1cccc2c1CCCC2=O"}, {"compound_id": 2127057, "pref_name": "IROSUSTAT", "inchikey": "DSLPMJSGSBLWRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)", "smiles": "NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3"}, {"compound_id": 3249411, "pref_name": "BENZENESULFONAMIDE, 5-AMINO-2-METHYL-N-PHENYL-", "inchikey": "HCAKHJQTCPZXPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2S/c1-10-7-8-11(14)9-13(10)18(16,17)15-12-5-3-2-4-6-12/h2-9,15H,14H2,1H3", "smiles": "Cc1c(cc(N)cc1)S(=O)(=O)Nc1ccccc1"}, {"compound_id": 3458109, "pref_name": "5-(4-CHLOROPHENYL)-3,4,5,6,7,8,9,10-OCTAHYDRO-4-IMINO-3-PHENYLPYRIMIDO[4,5-B]QUINOLINE-2(1H)-THIONE", "inchikey": "UMTGWNPTUZHQHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClN4S/c24-15-12-10-14(11-13-15)19-17-8-4-5-9-18(17)26-22-20(19)21(25)28(23(29)27-22)16-6-2-1-3-7-16/h1-3,6-7,10-13,19,25-26H,4-5,8-9H2,(H,27,29)", "smiles": "Clc1ccc(cc1)C2C3=C(CCCC3)NC4=C2C(=N)N(C(=S)N4)c5ccccc5"}, {"compound_id": 3431926, "pref_name": "ETHYL 5-(3-(4-CHLOROPHENYL)THIOUREIDO)-1H-PYRAZOLE-4-CARBOXYLATE ", "inchikey": "WXPPGDOWCHYFSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN4O2S/c1-2-20-12(19)10-7-15-18-11(10)17-13(21)16-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H3,15,16,17,18,21)", "smiles": "CCOC(=O)c1c[nH]nc1N=C(S)Nc2ccc(Cl)cc2"}, {"compound_id": 3436702, "pref_name": "(2-(3-METHOXYPHENYL)ETHYLIDENE)HYDRAZINE", "inchikey": "BQESSKUSAHMRRY-IZZDOVSWSA-N", "inchi": "InChI=1S/C9H12N2O/c1-12-9-4-2-3-8(7-9)5-6-11-10/h2-4,6-7H,5,10H2,1H3/b11-6+", "smiles": "COc1cccc(C\\C=N\\N)c1"}, {"compound_id": 3230388, "pref_name": "THIOGLYCOLIC ACID ANILIDE", "inchikey": "DLVKRCGYGJZXFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NOS/c10-8(6-11)9-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)", "smiles": "SCC(=O)Nc1ccccc1"}, {"compound_id": 3228928, "pref_name": "N-HEXYL-1H-ADENINE", "inchikey": "SSVCRPKUKBLUMH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17N5/c1-2-3-4-5-6-12-10-9-11(14-7-13-9)16-8-15-10/h7-8H,2-6H2,1H3,(H2,12,13,14,15,16)", "smiles": "N=1C=NC=2C1N=CNC2NCCCCCC"}, {"compound_id": 3224110, "pref_name": "N-(BENZYLOXYCARBONYL)-L-HISTIDINOHYDRAZIDE", "inchikey": "BOOAASJRVPZWJW-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H17N5O3/c15-19-13(20)12(6-11-7-16-9-17-11)18-14(21)22-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8,15H2,(H,16,17)(H,18,21)(H,19,20)/t12-/m0/s1", "smiles": "NNC(=O)[C@H](Cc1[nH]cnc1)NC(=O)OCc2ccccc2"}, {"compound_id": 3252042, "pref_name": "N-ETHYL-4-METHYLBENZENESULFONAMIDE", "inchikey": "OHPZPBNDOVQJMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3", "smiles": "O=S(=O)(c1ccc(cc1)C)NCC"}, {"compound_id": 3230251, "pref_name": "1,4-PHENYLENE BISMETHACRYLATE", "inchikey": "MDMKOESKPAVFJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O4/c1-9(2)13(15)17-11-5-7-12(8-6-11)18-14(16)10(3)4/h5-8H,1,3H2,2,4H3", "smiles": "CC(=C)C(=O)Oc1ccc(OC(=O)C(=C)C)cc1"}, {"compound_id": 3445618, "pref_name": "7-(2-(CYCLOHEXYLAMINO)ETHOXY)-5-HYDROXY-2-PHENYL-4HCHROMEN-4-ONE", "inchikey": "BAHVRONKKLSZIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25NO4/c25-19-13-18(27-12-11-24-17-9-5-2-6-10-17)14-22-23(19)20(26)15-21(28-22)16-7-3-1-4-8-16/h1,3-4,7-8,13-15,17,24-25H,2,5-6,9-12H2", "smiles": "Oc1cc(OCCNC2CCCCC2)cc3OC(=CC(=O)c13)c4ccccc4"}, {"compound_id": 3258617, "pref_name": "CYCLOBUTANE", "inchikey": "PMPVIKIVABFJJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8/c1-2-4-3-1/h1-4H2", "smiles": "C1CCC1"}, {"compound_id": 3212648, "pref_name": "3-HYDROXY-N-(O-TOLYL)-4-[(2,4,5-TRICHLOROPHENYL)AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "JQNJCQYNSLCFAC-UHFFFAOYSA-N", "inchi": "InChI=1/C24H16Cl3N3O2/c1-13-6-2-5-9-20(13)28-24(32)16-10-14-7-3-4-8-15(14)22(23(16)31)30-29-21-12-18(26)17(25)11-19(21)27/h2-12,31H,1H3,(H,28,32)", "smiles": "O=C(NC=1C=CC=CC1C)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=C(Cl)C=C4Cl)=C2O"}, {"compound_id": 3218593, "pref_name": "XYLOCOUMAROL", "inchikey": "QTBYWETWNNINSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O3/c1-10-7-11(2)9-12(8-10)15-16(18)13-5-3-4-6-14(13)20-17(15)19/h3-9,15H,1-2H3", "smiles": "Cc1cc(C)cc(c1)C2=C(O)Oc3ccccc3C2=O"}, {"compound_id": 3228559, "pref_name": "FUCOSERRATENE", "inchikey": "HOXGZVUCAYFWGR-YMBWGVAGSA-N", "inchi": "InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3,5-8H,1,4H2,2H3/b7-5+,8-6-", "smiles": "CCC=C/C=C/C=C"}, {"compound_id": 3246844, "pref_name": "4-ACETYL-4-PHENYL-1-(P-TOLYLSULPHONYL)PIPERIDINE", "inchikey": "YNLNHMCVQZLBSO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23NO3S/c1-16-8-10-19(11-9-16)25(23,24)21-14-12-20(13-15-21,17(2)22)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3", "smiles": "O=C(C)C1(C=2C=CC=CC2)CCN(CC1)S(=O)(=O)C3=CC=C(C=C3)C"}, {"compound_id": 3201780, "pref_name": "2H-PERFLUORO-2-OCTENOIC ACID", "inchikey": "BKOBFLVYTXYFQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h2H,1H2,(H,21,22)", "smiles": "FC(C(F)(C(F)(C(C(F)CC(O)=O)(F)F)F)F)(C(F)(F)F)F"}, {"compound_id": 3247685, "pref_name": "8E,10Z-TETRADECADIENAL", "inchikey": "NFBOSIATGBWEHX-SCFJQAPRSA-N", "smiles": "CCCC=CC=CCCCCCCC=O"}, {"compound_id": 3432174, "pref_name": "HEXYL 2-AMINOBENZOATE", "inchikey": "YMQOKTHPONOAKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9H,2-4,7,10,14H2,1H3", "smiles": "CCCCCCOC(=O)c1ccccc1N"}, {"compound_id": 3427767, "pref_name": "(S)-3-{4-[(Z)-3-(4-BROMO-PHENYL)-3-PHENYL-ALLYLOXY]-PHENYL}-2-ETHOXY-PROPIONIC ACID ", "inchikey": "CJGRPCBFIYJMOR-NHOMFQCRSA-N", "inchi": "InChI=1S/C26H25BrO4/c1-2-30-25(26(28)29)18-19-8-14-23(15-9-19)31-17-16-24(20-6-4-3-5-7-20)21-10-12-22(27)13-11-21/h3-16,25H,2,17-18H2,1H3,(H,28,29)/b24-16-/t25-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OC\\C=C(\\c2ccccc2)/c3ccc(Br)cc3)cc1)C(=O)O"}, {"compound_id": 3242815, "pref_name": "2-BENZYL-4,7-DIHYDRO-1,3-DIOXEPIN", "inchikey": "MZZDWTVIULLXSC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O2/c1-2-6-11(7-3-1)10-12-13-8-4-5-9-14-12/h1-7,12H,8-10H2", "smiles": "O1CC=CCOC1CC=2C=CC=CC2"}, {"compound_id": 3219759, "pref_name": "PEROXIDE, BIS(1-OXOPROPYL)", "inchikey": "KOPQZJAYZFAPBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-3-5(7)9-10-6(8)4-2/h3-4H2,1-2H3", "smiles": "CCC(=O)OOC(=O)CC"}, {"compound_id": 3244153, "pref_name": "P-AMINOCINNAMIC ACID", "inchikey": "JOLPMPPNHIACPD-ZZXKWVIFSA-N", "inchi": "InChI=1/C9H9NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,10H2,(H,11,12)", "smiles": "O=C(O)C=CC1=CC=C(N)C=C1"}, {"compound_id": 3445516, "pref_name": "5-BROMO-3-HYDROXY-1-METHYL-2-OXO-3-TRIFLUOROMETHYLINDOLE", "inchikey": "FZPBEJLRMYJCJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7BrF3NO2/c1-15-7-3-2-5(11)4-6(7)9(17,8(15)16)10(12,13)14/h2-4,17H,1H3", "smiles": "CN1C(=O)C(O)(c2cc(Br)ccc12)C(F)(F)F"}, {"compound_id": 3432976, "pref_name": "3-({[BIS-(2-METHOXY-ETHOXY)-PHOSPHORYL]-PHENYL-METHYL}-AMINO)-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID 2-PHENOXY-ETHYL ESTER", "inchikey": "XFPCYRJRZYUCIQ-WJTDDFOZSA-N", "inchi": "InChI=1S/C26H33N2O8PS/c1-31-14-18-35-37(30,36-19-15-32-2)24(21-10-6-4-7-11-21)28-25(38-3)23(20-27)26(29)34-17-16-33-22-12-8-5-9-13-22/h4-13,24,28H,14-19H2,1-3H3/b25-23+", "smiles": "COCCOP(=O)(OCCOC)C(N\\C(=C(\\C#N)/C(=O)OCCOc1ccccc1)\\SC)c2ccccc2"}, {"compound_id": 3201491, "pref_name": "RANITIDINE MET 17 -667", "inchikey": "MJMTYBCGRANFCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H39ClN4O15S/c1-27-13(8-29(40)41)28-6-7-46-10-12-5-4-11(42-12)9-30(2,3,26)22-18(35)14(31)17(34)21(43-22)24(39)45-25-19(36)15(32)16(33)20(44-25)23(37)38/h4-5,8,14-22,25,27-28,31-36H,6-7,9-10H2,1-3H3,(H,37,38)", "smiles": "S(Cc1oc(CN(C2C(C(C(C(O2)C(OC3C(C(C(C(O3)C(O)=O)O)O)O)=O)O)O)O)(C)(Cl)C)cc1)CCNC(NC)=CN(=O)=O"}, {"compound_id": 3261125, "pref_name": "6-(HEXOPYRANOSYLOXY)-3,12-DIHYDROXYDAMMAR-24-EN-20-YL HEXOPYRANOSIDE", "inchikey": "YURJSTAIMNSZAE-HHNZYBFYSA-N", "inchi": "InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1", "smiles": "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C"}, {"compound_id": 3254656, "pref_name": "COPPER CHLOROPHYLLIN", "inchikey": "ZDOYGJNADZJRFB-PVMVIUQGSA-L", "inchi": "InChI=1S/C34H36N4O6.Cu/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/t17-,21-;/m0./s1", "smiles": "CCC1=C(C2=NC1=CC3=C(C(=C([O-])[O-])C(=N3)C(=C4[C@H]([C@@H](C(=CC5=NC(=C2)C(=C5C)C=C)N4)C)CCC(=O)O)CC(=O)O)C)C.[Cu+2]"}, {"compound_id": 3448116, "pref_name": "(+/-)-(1S,3AS,4R,6AR)-1-(3-(TERT-BUTOXYMETHYL)-7-METHOXY-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)-4-(2,6-DIMETHOXYPHENOXY)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "QRPNAKWSWLXENL-LTIAZSSVSA-N", "inchi": "InChI=1S/C28H36O10/c1-27(2,3)36-13-16-12-33-22-11-21(32-6)17(10-23(22)37-16)24-18-14-34-26(28(18,29)15-35-24)38-25-19(30-4)8-7-9-20(25)31-5/h7-11,16,18,24,26,29H,12-15H2,1-6H3/t16?,18-,24-,26-,28-/m1/s1", "smiles": "COc1cccc(OC)c1O[C@H]2OC[C@@H]3[C@H](OC[C@]23O)c4cc5OC(COC(C)(C)C)COc5cc4OC"}, {"compound_id": 3220782, "pref_name": "AZOSULFAMETHOXAZOLE", "inchikey": "LKONNMIYDGANDD-DQRAZIAOSA-N", "inchi": "InChI=1S/C20H18N6O6S2/c1-13-11-19(23-31-13)25-33(27,28)17-7-3-15(4-8-17)21-22-16-5-9-18(10-6-16)34(29,30)26-20-12-14(2)32-24-20/h3-12H,1-2H3,(H,23,25)(H,24,26)/b22-21-", "smiles": "Cc1cc(NS(=O)(=O)c2ccc(cc2)N=N/c2ccc(cc2)S(=O)(=O)Nc2cc(C)on2)no1"}, {"compound_id": 2322102, "pref_name": "ETALOCIB", "inchikey": "YFIZRWPXUYFCSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)", "smiles": "CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O"}, {"compound_id": 3243004, "pref_name": "POLYMER MAINLY COMPOSED OF VINYL FLUORIDE", "inchikey": "STPYLHPYPGPHRI-PFTBPTPCSA-L", "inchi": "InChI=1S/C39H68N2O4.2BrH/c1-7-15-35(42)44-34-25-28-17-18-29-30(39(28,4)27-33(34)41(6)23-13-10-14-24-41)19-20-38(3)31(29)26-32(37(38)45-36(43)16-8-2)40(5)21-11-9-12-22-40;;/h28-34,37H,7-27H2,1-6H3;2*1H/q+2;;/p-2/t28-,29+,30-,31-,32-,33-,34-,37-,38-,39-;;/m0../s1", "smiles": "[Br-].[Br-].CCCC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1"}, {"compound_id": 3237848, "pref_name": "3,3,5,5-TETRAMETHYL-1-PYRROLINE N-OXIDE", "inchikey": "GUQARRULARNYQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO/c1-7(2)5-8(3,4)9(10)6-7/h6H,5H2,1-4H3", "smiles": "CC1(CC([N+](=C1)[O-])(C)C)C"}, {"compound_id": 3194489, "pref_name": "(+)-[(2-METHYLBUTOXY)METHYL]BENZENE", "inchikey": "YOANEDOLERYMCY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-3-11(2)9-13-10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3", "smiles": "O(CC=1C=CC=CC1)CC(C)CC"}, {"compound_id": 3206272, "pref_name": "2-BROMO-1-FLUORO-4-NITROBENZENE", "inchikey": "FAWMTDSAMOCUAR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3BrFNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H", "smiles": "O=[N+]([O-])C1=CC=C(F)C(Br)=C1"}, {"compound_id": 3198627, "pref_name": "2,3-DIBROMOPENTANE", "inchikey": "LWBRXRHBXMVUEX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10Br2/c1-3-5(7)4(2)6/h4-5H,3H2,1-2H3", "smiles": "BrC(C)C(Br)CC"}, {"compound_id": 3426781, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(2-(TRIFLUOROMETHYL)PHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "DWXCNNUZEBMCMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5C(F)(F)F"}, {"compound_id": 3245667, "pref_name": "1,3,5-TRIAZINE-2,4-DIAMINE, 6-(3-BUTENYL)-", "inchikey": "NUIMPSFZBALNHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N5/c1-2-3-4-5-10-6(8)12-7(9)11-5/h2H,1,3-4H2,(H4,8,9,10,11,12)", "smiles": "Nc1nc(CCC=C)nc(N)n1"}, {"compound_id": 3237230, "pref_name": "OCIMENE (E)", "inchikey": "IHPKGUQCSIINRJ-CSKARUKUSA-N", "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+", "smiles": "CC(C)=CCC=C(/C)C=C"}, {"compound_id": 3210460, "pref_name": "2,2'-METHYLENEBIS(3-CHLOROTOLUENE)", "inchikey": "IPCSHCYNSPEQJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl2/c1-10-5-3-7-14(16)12(10)9-13-11(2)6-4-8-15(13)17/h3-8H,9H2,1-2H3", "smiles": "Cc1c(Cc2c(C)cccc2Cl)c(Cl)ccc1"}, {"compound_id": 3230516, "pref_name": "PERFLUORO(2-METHYL-3-OXAHEXANOYL) FLUORIDE", "inchikey": "BCLQALQSEBVVAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12O2/c7-1(19)2(8,4(11,12)13)20-6(17,18)3(9,10)5(14,15)16", "smiles": "FC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3257398, "pref_name": "C13 ALCOHOL, 7 EO, 2 PO", "inchikey": "VPGPDXJTJCPUPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O10/c1-4-5-6-7-8-9-10-11-12-13-14-16-41-30-32(2)43-31-33(3)42-29-28-40-27-26-39-25-24-38-23-22-37-21-20-36-19-18-35-17-15-34/h32-34H,4-31H2,1-3H3", "smiles": "CCCCCCCCCCCCCOCC(OCC(C)OCCOCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3443104, "pref_name": "2-[N-(4-CHLOROBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(2,3-DICHLOROPIPERAZINE-1-YL)METHANONE", "inchikey": "IBWNRFBJYCBNFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl3N5OS/c18-10-4-1-5-11-12(10)23-17(27-11)24-15-9(3-2-6-22-15)16(26)25-8-7-21-13(19)14(25)20/h1-6,13-14,21H,7-8H2,(H,22,23,24)", "smiles": "ClC1NCCN(C1Cl)C(=O)c2cccnc2Nc3nc4c(Cl)cccc4s3"}, {"compound_id": 3430467, "pref_name": "SORGOLEONE", "inchikey": "FGWRUVXUQWGLOX-AFJQJTPPSA-N", "inchi": "InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8-", "smiles": "COC1=CC(=O)C(=C(CCCCCCC\\C=C/C\\C=C/CC=C)C1=O)O"}, {"compound_id": 3239190, "pref_name": "UNDECYLBENZENE", "inchikey": "XBEADGFTLHRJRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17/h10,12-13,15-16H,2-9,11,14H2,1H3", "smiles": "CCCCCCCCCCCc1ccccc1"}, {"compound_id": 3239912, "pref_name": "1-PROPANOL, 3-[(4,5-DICHLORO-2-NITROPHENYL)AMINO]-", "inchikey": "UDXBXNMUCAZWPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2O3/c10-6-4-8(12-2-1-3-14)9(13(15)16)5-7(6)11/h4-5,12,14H,1-3H2", "smiles": "OCCCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]"}, {"compound_id": 3434322, "pref_name": "(Z)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(2-(5-METHYLTHIOPHEN-2-YL)-1-NITROVINYL)-1,4,5,6-TETRAHYDROPYRIMIDINE HYDROCHLORIC ACID SALT", "inchikey": "FHLRLRZEHCBBSK-SOCRLDLMSA-N", "inchi": "InChI=1S/C17H17ClN4O2S.ClH/c1-12-3-5-14(25-12)9-15(22(23)24)17-19-7-2-8-21(17)11-13-4-6-16(18)20-10-13;/h3-6,9-10H,2,7-8,11H2,1H3;1H/b15-9-;", "smiles": "Cl.Cc1ccc(\\C=C(\\C2=NCCCN2Cc3ccc(Cl)nc3)/[N+](=O)[O-])s1"}, {"compound_id": 3444827, "pref_name": "5-(((3-CHLOROBENZYL)(PHENETHYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "KQDKEFIDUOSFEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24ClNO2/c1-27-23-11-10-20(15-22(23)26)17-25(13-12-18-6-3-2-4-7-18)16-19-8-5-9-21(24)14-19/h2-11,14-15,26H,12-13,16-17H2,1H3", "smiles": "COc1ccc(CN(CCc2ccccc2)Cc3cccc(Cl)c3)cc1O"}, {"compound_id": 3432908, "pref_name": "1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-3-OXO-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBOXYLIC ACID (4-TRIFLUOROMETHYLPHENYL)-AMIDE ", "inchikey": "MCSQYEXHAXQCNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13Cl2F3N2O3/c24-15-5-9-17(10-6-15)29-21(32)19(22(33)30(29)18-11-7-16(25)8-12-18)20(31)13-1-3-14(4-2-13)23(26,27)28/h1-12,32H", "smiles": "OC1=C(C(=O)c2ccc(cc2)C(F)(F)F)C(=O)N(N1c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3249130, "pref_name": "3-[5-[(6-ETHYLIMINO-8-PROPAN-2-YL-7H-PURIN-3-YL)METHYL]-2-METHOXYPHENOXY]CYCLOPENTAN-1-OL", "inchikey": "FRGJRBMPEUIQQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31N5O3/c1-5-24-22-20-23(27-21(26-20)14(2)3)28(13-25-22)12-15-6-9-18(30-4)19(10-15)31-17-8-7-16(29)11-17/h6,9-10,13-14,16-17,24,29H,5,7-8,11-12H2,1-4H3", "smiles": "CCNc1c2c(nc(C(C)C)n2)n(Cc2ccc(c(c2)OC2CCC(C2)O)OC)cn1"}, {"compound_id": 3448622, "pref_name": "(S)-4-CHLORO-N-((2-(6-CHLOROPYRIDIN-2-YL)OXIRAN-2-YL)METHYL)-N,3-DIMETHYLBENZENESULFONAMIDE", "inchikey": "LJDNDBWDAGFFER-MRXNPFEDSA-N", "inchi": "InChI=1S/C16H16Cl2N2O3S/c1-11-8-12(6-7-13(11)17)24(21,22)20(2)9-16(10-23-16)14-4-3-5-15(18)19-14/h3-8H,9-10H2,1-2H3/t16-/m1/s1", "smiles": "CN(C[C@@]1(CO1)c2cccc(Cl)n2)S(=O)(=O)c3ccc(Cl)c(C)c3"}, {"compound_id": 2128239, "pref_name": "SODIUM PICOSULFATE", "inchikey": "GOZDTZWAMGHLDY-UHFFFAOYSA-L", "inchi": "InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2", "smiles": "O=S(=O)([O-])Oc1ccc(C(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccn2)cc1.[Na+].[Na+]"}, {"compound_id": 3237792, "pref_name": "BENZENESULFONAMIDE, 3-NITRO-N-PHENYL-", "inchikey": "OXJDTNIWMQCOQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O4S/c15-14(16)11-7-4-8-12(9-11)19(17,18)13-10-5-2-1-3-6-10/h1-9,13H", "smiles": "[O-][N+](=O)c1cc(ccc1)S(=O)(=O)Nc1ccccc1"}, {"compound_id": 3233311, "pref_name": "BENZOIC ACID, 2-[[3-[[(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)AMINO]CARBONYL]-2-HYDROXY-1-NAPHTHALENYL]AZO]-, METHYL ESTER", "inchikey": "IESSXLDTYTXHDL-UHFFFAOYSA-N", "inchi": "InChI=1/C26H19N5O5/c1-36-25(34)17-8-4-5-9-19(17)30-31-22-16-7-3-2-6-14(16)12-18(23(22)32)24(33)27-15-10-11-20-21(13-15)29-26(35)28-20/h2-13,32H,1H3,(H,27,33)(H2,28,29,35)", "smiles": "O=C(OC)C=1C=CC=CC1N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C5NC(=O)NC5=C4"}, {"compound_id": 3438977, "pref_name": "5-CHLORO-2-[2-(3,4-DIMETHOXY-PHENYL)-VINYL]-1H-BENZIMIDAZOLE", "inchikey": "OASAXYDGYLNMNJ-XBXARRHUSA-N", "inchi": "InChI=1S/C17H15ClN2O2/c1-21-15-7-3-11(9-16(15)22-2)4-8-17-19-13-6-5-12(18)10-14(13)20-17/h3-10H,1-2H3,(H,19,20)/b8-4+", "smiles": "COc1ccc(\\C=C\\c2nc3cc(Cl)ccc3[nH]2)cc1OC"}, {"compound_id": 3232853, "pref_name": "ELLIPTICINE", "inchikey": "CTSPAMFJBXKSOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3", "smiles": "Cc1c2[nH]c3c(cccc3)c2c(C)c2cnccc12"}, {"compound_id": 3447556, "pref_name": "N-(4-BROMOPHENYL)-2-(2-CHLOROACETAMIDO)-3-(FURAN-2-YL)PROPANAMIDE", "inchikey": "UGCWMQRONHWPHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14BrClN2O3/c16-10-3-5-11(6-4-10)18-15(21)13(19-14(20)9-17)8-12-2-1-7-22-12/h1-7,13H,8-9H2,(H,18,21)(H,19,20)", "smiles": "ClCC(=O)NC(Cc1occc1)C(=O)Nc2ccc(Br)cc2"}, {"compound_id": 3223990, "pref_name": "2,2'-METHYLENEDI(PHENYL ISOCYANATE)", "inchikey": "JIABEENURMZTTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O2/c18-10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)17-11-19/h1-8H,9H2", "smiles": "O=C=Nc1ccccc1Cc1ccccc1N=C=O"}, {"compound_id": 3429694, "pref_name": "ESCULETIN", "inchikey": "ILEDWLMCKZNDJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H", "smiles": "Oc1cc2OC(=O)C=Cc2cc1O"}, {"compound_id": 3226258, "pref_name": "BUTYL 2-ETHYLPEROXYHEXANOATE", "inchikey": "VISLHMUTPUAARK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O4/c1-4-7-9-11(16-15-6-3)12(13)14-10-8-5-2/h11H,4-10H2,1-3H3", "smiles": "O=C(OCCCC)C(OOCC)CCCC"}, {"compound_id": 3243038, "pref_name": "(3R,11BR)-10-CHLORO-11B-(2-CHLOROPHENYL)-3-METHYL-2,3,5,7-TETRAHYDRO-[1,3]OXAZOLO[3,2-D][1,4]BENZODIAZEPIN-6-ONE", "inchikey": "ANUCDXCTICZJRH-ZMZPIMSZSA-N", "inchi": "InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)/t11-,18+/m1/s1", "smiles": "C[C@@H]1CO[C@@]2(c3ccccc3Cl)c3cc(ccc3N=C(CN12)O)Cl"}, {"compound_id": 3225838, "pref_name": "N,N-BIS(2-HYDROXYETHYL)-4-PYRIDINECARBOXAMIDE", "inchikey": "MTPZSDPCKPPQCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O3/c13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9/h1-4,13-14H,5-8H2", "smiles": "OCCN(CCO)C(=O)c1ccncc1"}, {"compound_id": 3456872, "pref_name": "5-BROMO-2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)BENZOIC ACID", "inchikey": "VBQMYESVCNAXKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrN2O5/c1-19-10-6-11(20-2)16-13(15-10)21-9-4-3-7(14)5-8(9)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2ccc(Br)cc2C(=O)O)n1"}, {"compound_id": 3217452, "pref_name": "3-[(2-HYDROXYETHOXY)METHYL]HEPTANOIC ACID", "inchikey": "CEHZMLXJTDNURC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O4/c1-2-3-4-9(7-10(12)13)8-14-6-5-11/h9,11H,2-8H2,1H3,(H,12,13)", "smiles": "OCCOCC(CCCC)CC(=O)O"}, {"compound_id": 3429766, "pref_name": "1-[5-BROMO-2-(4-CHLORO-BENZYLOXY)-BENZYL]-4-(4-HYDROXY-PIPERIDIN-1-YLMETHYL)-PIPERIDIN-4-OL ", "inchikey": "HATILNDJUSATOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32BrClN2O3/c26-21-3-6-24(32-17-19-1-4-22(27)5-2-19)20(15-21)16-28-13-9-25(31,10-14-28)18-29-11-7-23(30)8-12-29/h1-6,15,23,30-31H,7-14,16-18H2", "smiles": "OC1CCN(CC2(O)CCN(Cc3cc(Br)ccc3OCc4ccc(Cl)cc4)CC2)CC1"}, {"compound_id": 3253223, "pref_name": "TROPIC ACID", "inchikey": "JACRWUWPXAESPB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)", "smiles": "O=C(O)C(C=1C=CC=CC1)CO"}, {"compound_id": 3451095, "pref_name": "3-(3-(4-HYDROXYPHENYL)-1-ISONICOTINOYL-1H-PYRAZOL-5-YL)-2H-CHROMEN-2-ONE", "inchikey": "TYVZUNOHYWUORN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H15N3O4/c28-18-7-5-15(6-8-18)20-14-21(27(26-20)23(29)16-9-11-25-12-10-16)19-13-17-3-1-2-4-22(17)31-24(19)30/h1-14,28H", "smiles": "Oc1ccc(cc1)c2cc(C3=Cc4ccccc4OC3=O)n(n2)C(=O)c5ccncc5"}, {"compound_id": 3217209, "pref_name": "NICOTIFLORIN", "inchikey": "RTATXGUCZHCSNG-QHWHWDPRSA-N", "inchi": "InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O"}, {"compound_id": 3194800, "pref_name": "N-(AMINOIMINOMETHYL)STEARAMIDE", "inchikey": "WFUQYEXDJIJMAA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)22-19(20)21/h2-17H2,1H3,(H4,20,21,22,23)", "smiles": "O=C(NC(=N)N)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3459676, "pref_name": "(E)-3-(5-(4-(DIMETHYLAMINO)BENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "KQKCVMJQEWQJEX-CIAFOILYSA-N", "inchi": "InChI=1S/C20H16N4O3/c1-24(2)15-9-7-13(8-10-15)12-21-20-23-22-18(27-20)16-11-14-5-3-4-6-17(14)26-19(16)25/h3-12H,1-2H3/b21-12+", "smiles": "CN(C)c1ccc(\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O)cc1"}, {"compound_id": 3258725, "pref_name": "5-METHYLISOXAZOLE-4-CARBOXYLIC ACID", "inchikey": "VQBXUKGMJCPBMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8)", "smiles": "Cc1oncc1C(O)=O"}, {"compound_id": 3452631, "pref_name": "N'-((4-METHOXYPHENYL)METHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "JITBSFGWJKNYLO-OMCISZLKSA-N", "inchi": "InChI=1S/C12H9F3N4O2S/c1-21-8-4-2-7(3-5-8)6-16-18-11(20)9-10(12(13,14)15)17-19-22-9/h2-6H,1H3,(H,18,20)/b16-6+", "smiles": "COc1ccc(\\C=N\\NC(=O)c2snnc2C(F)(F)F)cc1"}, {"compound_id": 3252767, "pref_name": "DISODIUM FUMARATE", "inchikey": "MSJMDZAOKORVFC-SEPHDYHBSA-L", "inchi": "InChI=1/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]C(=O)\\C=C\\C(=O)[O-]"}, {"compound_id": 3436650, "pref_name": "4-HYDROXY-6-METHYL-3-(1-(2-(4-PHENYLTHIAZOL-2-YL)HYDRAZONO)ETHYL)-2H-PYRAN-2-ONE", "inchikey": "JRTFHZCWCWWGJO-YBFXNURJSA-N", "inchi": "InChI=1S/C17H15N3O3S/c1-10-8-14(21)15(16(22)23-10)11(2)19-20-17-18-13(9-24-17)12-6-4-3-5-7-12/h3-9,21H,1-2H3,(H,18,20)/b19-11+", "smiles": "C\\C(=N/Nc1nc(cs1)c2ccccc2)\\C3=C(O)C=C(C)OC3=O"}, {"compound_id": 3205150, "pref_name": "ROCEPAFANT", "inchikey": "WBGAFGNZNGJVNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClN6OS2/c1-15-30-31-22-13-28-24(18-5-3-4-6-20(18)27)23-19-11-12-32(14-21(19)36-25(23)33(15)22)26(35)29-16-7-9-17(34-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,29,35)", "smiles": "COc1ccc(NC(=S)N2CCc3c(C2)sc4n5c(C)nnc5CN=C(c6ccccc6Cl)c34)cc1"}, {"compound_id": 3457455, "pref_name": "1-(2-CHLOROPHENYL)-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "IUSPAFVTRZMEOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14ClN7OS2/c23-16-5-1-2-6-18(16)28-21(32)27-14-7-8-17-15(10-14)20(26-12-25-17)33-22-30-29-19(31-22)13-4-3-9-24-11-13/h1-12H,(H2,27,28,32)", "smiles": "Clc1ccccc1NC(=S)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2"}, {"compound_id": 2129729, "pref_name": "INDACATEROL", "inchikey": "QZZUEBNBZAPZLX-QFIPXVFZSA-N", "inchi": "InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1", "smiles": "CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2"}, {"compound_id": 3253798, "pref_name": "STEARIC ACID, MONOESTER WITH PROPANE-1,2-DIOL", "smiles": "C*.CCCCCCCCCCCCCCCCCC(=O)OCCO |lp:20:2,21:2,24:2,m:1:22.23|"}, {"compound_id": 3200436, "pref_name": "O-IODOCUMENE", "inchikey": "SORQIYFSJAWBNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11I/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,1-2H3", "smiles": "CC(C)c1c(I)cccc1"}, {"compound_id": 3430255, "pref_name": "4,5-DIHYDROPIPERLONGUMININE", "inchikey": "CSGDXLXTJVRNEA-GQCTYLIASA-N", "inchi": "InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,17,18)/b6-4+", "smiles": "CC(C)CNC(=O)\\C=C\\CCc1ccc2OCOc2c1"}, {"compound_id": 3262345, "pref_name": "1,1,2,2-TETRAHYDROPERFLUOROTETRADECYL ACRYLATE", "inchikey": "SWTZSHBOMGAQKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H7F25O2/c1-2-5(43)44-4-3-6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)42/h2H,1,3-4H2", "smiles": "C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)C=C"}, {"compound_id": 3225952, "pref_name": "4-(DODECYLOXY)BENZENE-1,3-DIAMINE DIHYDROCHLORIDE", "inchikey": "XXWWSGJRWGPPNG-UHFFFAOYSA-N", "inchi": "InChI=1/C18H32N2O.2ClH/c1-2-3-4-5-6-7-8-9-10-11-14-21-18-13-12-16(19)15-17(18)20;;/h12-13,15H,2-11,14,19-20H2,1H3;2*1H", "smiles": "Cl.Cl.O(C1=CC=C(N)C=C1N)CCCCCCCCCCCC"}, {"compound_id": 3214339, "pref_name": "BENZENE, 1,3-DIPHENOXY-", "inchikey": "JTNRGGLCSLZOOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O2/c1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-14H", "smiles": "O(c1ccccc1)c1cc(Oc2ccccc2)ccc1"}, {"compound_id": 3437603, "pref_name": "2-(5-(2-HYDROXY-3-METHYLPHENYL)-1,3,4-OXADIAZOL-2-YL]-BENZENAMINE", "inchikey": "PLHGGPVOVHMPPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O2/c1-9-5-4-7-11(13(9)19)15-18-17-14(20-15)10-6-2-3-8-12(10)16/h2-8,19H,16H2,1H3", "smiles": "Cc1cccc(c1O)c2oc(nn2)c3ccccc3N"}, {"compound_id": 3224730, "pref_name": "2-METHYL-3-PENT-2-ENYLCYCLOPENT-2-ENONE", "inchikey": "GVONPEQEUQYVNH-SNAWJCMRSA-N", "inchi": "InChI=1S/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3/b5-4+", "smiles": "CC/C=C/CC1=C(C)C(=O)CC1"}, {"compound_id": 3434739, "pref_name": "(2,2-DIMETHYL-2H-CHROMEN-7-YL)METHANOL ", "inchikey": "ZNXQYODTBJOBIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-12(2)6-5-10-4-3-9(8-13)7-11(10)14-12/h3-7,13H,8H2,1-2H3", "smiles": "CC1(C)Oc2cc(CO)ccc2C=C1"}, {"compound_id": 3431197, "pref_name": "KAEMPFEROL-3-O-RHAMNOSIDE", "inchikey": "SOSLMHZOJATCCP-QBWVUYDZSA-N", "inchi": "InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m1/s1", "smiles": "C[C@H]1O[C@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3234512, "pref_name": "3,3'',5,5''-TETRA-TERT-BUTYL-5'-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL]-2',4',6'-TRIMETHYL[1,1':3',1''-TERPHENYL]-4,4'-DIOL", "inchikey": "MRNDHKDDXFOYMT-UHFFFAOYSA-N", "inchi": "InChI=1/C51H74O3/c1-29-40(31-24-36(47(9,10)11)43(52)37(25-31)48(12,13)14)30(2)42(33-26-38(49(15,16)17)44(53)39(27-33)50(18,19)20)51(21,54)41(29)32-22-34(45(3,4)5)28-35(23-32)46(6,7)8/h22-28,40,52-54H,1-21H3", "smiles": "OC=1C(=CC(=CC1C(C)(C)C)C2=C(C)C(C=3C=C(C(O)=C(C3)C(C)(C)C)C(C)(C)C)C(=C(C=4C=C(C=C(C4)C(C)(C)C)C(C)(C)C)C2(O)C)C)C(C)(C)C"}, {"compound_id": 3448470, "pref_name": "(Z)-(3-CHLOROPHENYL)(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "WFAUPZDOEOLXGO-OOAXWGSJSA-N", "inchi": "InChI=1S/C21H16ClF3N2O2/c1-28-27-20(14-6-4-7-17(22)11-14)18-8-3-2-5-15(18)13-29-19-10-9-16(12-26-19)21(23,24)25/h2-12H,13H2,1H3/b27-20-", "smiles": "CO\\N=C(\\c1cccc(Cl)c1)/c2ccccc2COc3ccc(cn3)C(F)(F)F"}, {"compound_id": 3455928, "pref_name": "(Z)-5-METHYL-2-[(4-BENZYLOXYPHENYL)METHYLENE]-4,6-DIMETHOXY-3(2H)-BENZOFURANONE", "inchikey": "RZHLYKBMATYUAT-XKZIYDEJSA-N", "inchi": "InChI=1S/C25H22O5/c1-16-20(27-2)14-21-23(25(16)28-3)24(26)22(30-21)13-17-9-11-19(12-10-17)29-15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3/b22-13-", "smiles": "COc1cc2O\\C(=C/c3ccc(OCc4ccccc4)cc3)\\C(=O)c2c(OC)c1C"}, {"compound_id": 3451849, "pref_name": "2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)-N-(2-METHYLBENZYL)ACETAMIDE", "inchikey": "RWYXWGUNCHUXAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O3S/c1-14-8-4-5-9-16(14)12-22-19(26)13-25-15(2)21-20(23-25)17-10-6-7-11-18(17)29(27,28)24(21)3/h4-11H,12-13H2,1-3H3,(H,22,26)", "smiles": "CN1c2c(C)n(CC(=O)NCc3ccccc3C)nc2c4ccccc4S1(=O)=O"}, {"compound_id": 3207865, "pref_name": "3-(TERT-BUTYLDIMETHYLSILYLTHIO)PROPYLDIMETHOXYMETHYLSILANE", "inchikey": "APSWPUQBZTULCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H30O2SSi2/c1-12(2,3)16(6,7)15-10-9-11-17(8,13-4)14-5/h9-11H2,1-8H3", "smiles": "CO[Si](OC)(CCCS[Si](C(C)(C)C)(C)C)C"}, {"compound_id": 2319914, "pref_name": ".ALPHA.-TOCOPHERYLOXYACETIC ACID", "inchikey": "LCFWOFKPFDWYLR-CEFNRUSXSA-N", "inchi": "InChI=1S/C31H52O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-20-28(32)33)24(5)25(6)30(27)35-31/h21-23H,9-20H2,1-8H3,(H,32,33)/t22-,23-,31-/m1/s1", "smiles": "Cc1c(C)c2c(c(C)c1OCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2"}, {"compound_id": 3216241, "pref_name": "2-[(4-AMINO-2-CHLOROPHENYL)AZO]-1,3-DIMETHYL-1H-IMIDAZOLIUM CHLORIDE", "inchikey": "QLVXPXCZIAHCBN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14ClN5.ClH/c1-16-5-6-17(2)11(16)15-14-10-4-3-8(13)7-9(10)12;/h3-7,11H,13H2,1-2H3;1H", "smiles": "[Cl-].CN2/C=C[NH+](C)C2N=Nc1ccc(N)cc1Cl"}, {"compound_id": 3253029, "pref_name": "DISPERSE RED 1 METHACRYLATE", "inchikey": "MHYWMAUCJNDHPY-QURGRASLSA-N", "inchi": "InChI=1S/C20H22N4O4/c1-4-23(13-14-28-20(25)15(2)3)18-9-5-16(6-10-18)21-22-17-7-11-19(12-8-17)24(26)27/h5-12H,2,4,13-14H2,1,3H3/b22-21+", "smiles": "CCN(CCOC(=O)C(C)=C)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)[N+]([O-])=O"}, {"compound_id": 3453957, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "SXFBNFBHSBQUPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27ClN2O2/c1-7-16-8-10-17(11-9-16)20(26)24-25(22(4,5)6)21(27)18-13-14(2)12-15(3)19(18)23/h8-13H,7H2,1-6H3,(H,24,26)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2Cl)C(C)(C)C"}, {"compound_id": 3456896, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(1,2,4-OXADIAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "KMEDMWWQAAMEIR-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H19N3O3/c1-13-8-9-14(2)17(10-13)24-11-15-6-4-5-7-16(15)18(21-23-3)19-20-12-25-22-19/h4-10,12H,11H2,1-3H3/b21-18+", "smiles": "CO\\N=C(/c1ccccc1COc2cc(C)ccc2C)\\c3nocn3"}, {"compound_id": 3238384, "pref_name": "3,7-DIMETHYL-1,7-OCTADIEN-3-OL", "inchikey": "GYJHTGZQPKPEOT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,11H,1-2,6-8H2,3-4H3", "smiles": "OC(C=C)(C)CCCC(=C)C"}, {"compound_id": 3228541, "pref_name": "ETHYL LINOLENATE", "inchikey": "JYYFMIOPGOFNPK-XSHSMGBESA-N", "inchi": "InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5+,9-8+,12-11+", "smiles": "CCOC(=O)CCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 3206533, "pref_name": "ZINC968306", "inchikey": "YXKTVDFXDRQTKV-OAHLLOKOSA-N", "inchi": "InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m1/s1", "smiles": "C[C@H](Cc1ccccc1)N(C)Cc1ccccc1"}, {"compound_id": 3199587, "pref_name": "4-[[4-(BENZOYLAMINO)-2-METHOXY-5-METHYLPHENYL]AZO]-3-HYDROXY-N-PHENYLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "ZHCVURIUBDGMAR-UHFFFAOYSA-N", "inchi": "InChI=1/C32H26N4O4/c1-20-17-27(28(40-2)19-26(20)34-31(38)21-11-5-3-6-12-21)35-36-29-24-16-10-9-13-22(24)18-25(30(29)37)32(39)33-23-14-7-4-8-15-23/h3-19,37H,1-2H3,(H,33,39)(H,34,38)", "smiles": "O=C(NC1=CC(OC)=C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC=4C=CC=CC4)C=C1C)C=5C=CC=CC5"}, {"compound_id": 2321501, "pref_name": "AZD-3759", "inchikey": "MXDSJQHFFDGFDK-CYBMUJFWSA-N", "inchi": "InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1", "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C"}, {"compound_id": 3427865, "pref_name": "5-(2-CHLORO-4-FLUORO-PHENYL)-7-(1-CYCLOPROPYL-PIPERIDIN-4-YL)-1-(2,6-DICHLORO-PHENYL)-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "REHOHQGHQQNSLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25Cl3FN3O/c29-23-2-1-3-24(30)27(23)35-26-13-17(16-8-10-34(11-9-16)19-5-6-19)12-21(22(26)15-33-28(35)36)20-7-4-18(32)14-25(20)31/h1-4,7,12-14,16,19H,5-6,8-11,15H2,(H,33,36)", "smiles": "Fc1ccc(c(Cl)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)C5CCN(CC5)C6CC6"}, {"compound_id": 3237822, "pref_name": "M-XYLENE-ALPHA,ALPHA'-DIAMINE, 2,4,5,6-TETRACHLORO-", "inchikey": "DVUBTXDOKVCRID-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14/h1-2,13-14H2", "smiles": "NCc1c(Cl)c(CN)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3445821, "pref_name": "4-FLUOROBENZOIC ACID[(3,5-DICHLORO-2-HYDROXYPHENYL)METHYLENE]HYDRAZIDE", "inchikey": "SYLRJUZLBSQLMS-CNHKJKLMSA-N", "inchi": "InChI=1S/C14H9Cl2FN2O2/c15-10-5-9(13(20)12(16)6-10)7-18-19-14(21)8-1-3-11(17)4-2-8/h1-7,20H,(H,19,21)/b18-7+", "smiles": "Oc1c(Cl)cc(Cl)cc1\\C=N\\NC(=O)c2ccc(F)cc2"}, {"compound_id": 3242908, "pref_name": "O-SEC-BUTYL-A,A,\u00df,\u00df-TETRAFLUOROPHENETOLE", "inchikey": "SMCZQFGFHZYFQG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14F4O/c1-3-8(2)9-6-4-5-7-10(9)17-12(15,16)11(13)14/h4-8,11H,3H2,1-2H3", "smiles": "FC(F)C(F)(F)OC=1C=CC=CC1C(C)CC"}, {"compound_id": 3451211, "pref_name": "DIETHYL2,6-DIMETHYL-4-(4-(3-(4-(TRIFLUOROMETHYL)PHENYL)UREIDO)PHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "SWZTWYXBBOPMFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28F3N3O5/c1-5-37-24(34)21-15(3)31-16(4)22(25(35)38-6-2)23(21)17-7-11-19(12-8-17)32-26(36)33-20-13-9-18(10-14-20)27(28,29)30/h7-14,23,31H,5-6H2,1-4H3,(H2,32,33,36)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2)C(=O)OCC)C"}, {"compound_id": 3437865, "pref_name": "6-BUTOXY-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "QRAIFMBSERBTPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O/c1-2-3-7-18-12-6-4-5-11-10(12)8-14-13-15-9-16-17(11)13/h4-6,8-9H,2-3,7H2,1H3", "smiles": "CCCCOc1cccc2c1cnc3ncnn23"}, {"compound_id": 3217597, "pref_name": "3-MERCAPTO-1,2,4-TRIAZOLE", "inchikey": "AFBBKYQYNPNMAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)", "smiles": "S=c1[nH][nH]cn1"}, {"compound_id": 3199666, "pref_name": "DISODIUM 4-[[5-[(3-AMINO-4-NITROPHENYL)AZO]-2,4-DIHYDROXYPHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "RCNAWNKHHOLLOE-UHFFFAOYSA-L", "inchi": "InChI=1/C22H16N6O11S2.2Na/c23-14-5-11(1-2-18(14)28(32)33)24-25-15-8-16(20(30)9-19(15)29)26-27-17-6-12(40(34,35)36)3-10-4-13(41(37,38)39)7-21(31)22(10)17;;/h1-9,29-31H,23H2,(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=C(N=NC=3C=C(C=C4C=C(C=C(O)C34)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=CC2O)C=C1N"}, {"compound_id": 3225468, "pref_name": "GUANYLTHIOUREA", "inchikey": "OKGXJRGLYVRVNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)", "smiles": "NC(N)=NC(N)=S"}, {"compound_id": 3430987, "pref_name": "TEREZINE D", "inchikey": "IHJVJWQYVQWURS-LRDDRELGSA-N", "inchi": "InChI=1S/C19H23N3O2/c1-11(2)7-8-13-5-4-6-15-14(10-20-17(13)15)9-16-19(24)21-12(3)18(23)22-16/h4-7,10,12,16,20H,8-9H2,1-3H3,(H,21,24)(H,22,23)/t12-,16-/m0/s1", "smiles": "C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3c(CC=C(C)C)cccc23)NC1=O"}, {"compound_id": 3211734, "pref_name": "3-(ETHYLAMINO)-2-METHYL-7-[(O-TOLYL)AMINO]PHENOXAZIN-5-IUM FORMATE", "inchikey": "MEEXEXGULWENAG-UHFFFAOYSA-M", "inchi": "InChI=1/C22H22N3O.CH2O2/c1-4-23-19-13-22-20(11-15(19)3)25-18-10-9-16(12-21(18)26-22)24-17-8-6-5-7-14(17)2;2-1-3/h5-13,23-24H,4H2,1-3H3;1H,(H,2,3)/q+1;/p-1", "smiles": "O=C[O-].N=1C2=CC=C(C=C2[O+]=C3C=C(NCC)C(=CC13)C)NC=4C=CC=CC4C"}, {"compound_id": 3252388, "pref_name": "6-BENZOXAZOLESULFONYL CHLORIDE, 2,3-DIHYDRO-2-OXO-", "inchikey": "IBHCNMJSVDRBSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO4S/c8-14(11,12)4-1-2-5-6(3-4)13-7(10)9-5/h1-3H,(H,9,10)", "smiles": "ClS(=O)(=O)c1ccc2[nH]c(=O)oc2c1"}, {"compound_id": 3237798, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 7 EO", "inchikey": "YLVXDKFTHWOAKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O11/c1-2-3-4-5-6-7-8-9-10-11-13-34-15-17-36-19-21-38-23-25-40-26-24-39-22-20-37-18-16-35-14-12-30(33)41-28-29(32)27-31/h29,31-32H,2-28H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3433939, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-(M-TOLYLOXY)PROPANOATE", "inchikey": "GXIZWKSXOGSHDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17BrClF3N2O3/c1-13-4-3-5-17(10-13)33-14(2)22(31)32-12-30-20(15-6-8-16(25)9-7-15)18(11-29)19(24)21(30)23(26,27)28/h3-10,14H,12H2,1-2H3", "smiles": "CC(Oc1cccc(C)c1)C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F"}, {"compound_id": 3229249, "pref_name": "ETHYL 3-(3-ISOCYANATOPHENYL)ACRYLATE", "inchikey": "VUFWMWBNRFMIHW-VOTSOKGWSA-N", "inchi": "InChI=1/C12H11NO3/c1-2-16-12(15)7-6-10-4-3-5-11(8-10)13-9-14/h3-8H,2H2,1H3", "smiles": "O=C=NC1=CC=CC(C=CC(=O)OCC)=C1"}, {"compound_id": 3235266, "pref_name": "3-PYRIDYLPROPYL ACETATE", "inchikey": "WJNAEONVLSWDTG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO2/c1-9(12)13-8-4-6-10-5-2-3-7-11-10/h2-3,5,7H,4,6,8H2,1H3", "smiles": "O=C(OCCCC1=NC=CC=C1)C"}, {"compound_id": 3238512, "pref_name": "DISODIUM 4,4'-BIS[(4-HYDROXY-3-METHYLPHENYL)AZO]STILBENE-2,2'-DISULPHONATE", "inchikey": "LXDSDLGVUKVSDJ-ZCKCZGSLSA-L", "inchi": "InChI=1/C28H24N4O8S2.2Na/c1-17-13-21(9-11-25(17)33)29-31-23-7-5-19(27(15-23)41(35,36)37)3-4-20-6-8-24(16-28(20)42(38,39)40)32-30-22-10-12-26(34)18(2)14-22;;/h3-16,33-34H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(N=NC2=CC=C(O)C(=C2)C)=CC=C1C=CC3=CC=C(N=NC4=CC=C(O)C(=C4)C)C=C3S(=O)(=O)[O-]"}, {"compound_id": 3213684, "pref_name": "6-PROPYLPYRIDIN-2-AMINE", "inchikey": "JDRTXRTVJTWITJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-2-4-7-5-3-6-8(9)10-7/h3,5-6H,2,4H2,1H3,(H2,9,10)", "smiles": "CCCc1cccc(N)n1"}, {"compound_id": 3200478, "pref_name": "ETHYL PHTHALYL ETHYL GLYCOLATE", "inchikey": "PZBLUWVMZMXIKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O6/c1-3-18-12(15)9-20-14(17)11-8-6-5-7-10(11)13(16)19-4-2/h5-8H,3-4,9H2,1-2H3", "smiles": "CCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCC"}, {"compound_id": 3439863, "pref_name": "N-ETHYL-S-(2,3,4,5,6-PENTABROMOBENZYL)ISOTHIOURONIUM BROMIDE", "inchikey": "YVHIYVUCOCVUSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Br5N2S.BrH/c1-2-17-10(16)18-3-4-5(11)7(13)9(15)8(14)6(4)12;/h2-3H2,1H3,(H2,16,17);1H", "smiles": "Br.CCNC(=N)SCc1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3201013, "pref_name": "TRI(CYCLOHEXYL) CITRATE", "inchikey": "CBKMOPGKNJBDFA-UHFFFAOYSA-N", "inchi": "InChI=1/C24H38O7/c25-21(29-18-10-4-1-5-11-18)16-24(28,23(27)31-20-14-8-3-9-15-20)17-22(26)30-19-12-6-2-7-13-19/h18-20,28H,1-17H2", "smiles": "O=C(OC1CCCCC1)CC(O)(C(=O)OC2CCCCC2)CC(=O)OC3CCCCC3"}, {"compound_id": 3447192, "pref_name": "5-(3-METHOXYPHENYL)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "SCXBGYOKNHZERF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O2S/c1-12-7-4-2-3-6(5-7)8-10-11-9(14)13-8/h2-5H,1H3,(H,11,14)", "smiles": "COc1cccc(c1)c2oc(S)nn2"}, {"compound_id": 3452136, "pref_name": "N-(4-(4-(1-ALLYL-3-(4-NITROPHENYL)UREIDO)PIPERIDIN-1-YL)-2-PHENYLBUTYL)-N-METHYLBENZENESULFONAMIDE", "inchikey": "KQNUPFADRAPTBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39N5O5S/c1-3-21-36(32(38)33-28-14-16-30(17-15-28)37(39)40)29-19-23-35(24-20-29)22-18-27(26-10-6-4-7-11-26)25-34(2)43(41,42)31-12-8-5-9-13-31/h3-17,27,29H,1,18-25H2,2H3,(H,33,38)", "smiles": "CN(CC(CCN1CCC(CC1)N(CC=C)C(=O)Nc2ccc(cc2)[N+](=O)[O-])c3ccccc3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3237649, "pref_name": "5-METHYL-2-PENTYLTHIAZOLE", "inchikey": "NEZJGDWWXKETPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NS/c1-3-4-5-6-9-10-7-8(2)11-9/h7H,3-6H2,1-2H3", "smiles": "Cc1cnc(CCCCC)s1"}, {"compound_id": 3441123, "pref_name": "(R)-2-(4-FLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-3-TRIMETHYLSILYLPROPAN-2-OL", "inchikey": "YABFPHSQTSFWQB-CQSZACIVSA-N", "inchi": "InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3/t14-/m1/s1", "smiles": "C[Si](C)(C)C[C@](O)(Cn1cncn1)c2ccc(F)cc2"}, {"compound_id": 3448607, "pref_name": "HYDROXYTHAXTOMIN C", "inchikey": "CRDXCBHAFGPWRN-LAUBAEHRSA-N", "inchi": "InChI=1S/C21H20N4O5/c1-24-17(10-14-12-22-15-8-5-9-16(18(14)15)25(29)30)19(26)23-21(28,20(24)27)11-13-6-3-2-4-7-13/h2-9,12,17,22,28H,10-11H2,1H3,(H,23,26)/t17-,21+/m0/s1", "smiles": "CN1[C@@H](Cc2c[nH]c3cccc(c23)[N+](=O)[O-])C(=O)N[C@@](O)(Cc4ccccc4)C1=O"}, {"compound_id": 3441708, "pref_name": "(1R,3S,4AS,5R,8R,8AS)-7,8-DIFORMYL-5-HYDROXY-3,8A-DIMETHYL-4-METHYLENE-1,2,3,4,4A,5,8,8A-OCTAHYDRONAPHTHALEN-1-YL CINNAMATE", "inchikey": "OKDTYBVVAITUOQ-XRFYGIFGSA-N", "inchi": "InChI=1S/C24H26O5/c1-15-11-21(29-22(28)10-9-17-7-5-4-6-8-17)24(3)19(14-26)18(13-25)12-20(27)23(24)16(15)2/h4-10,12-15,19-21,23,27H,2,11H2,1,3H3/b10-9+/t15-,19-,20+,21+,23+,24-/m0/s1", "smiles": "C[C@H]1C[C@@H](OC(=O)\\C=C\\c2ccccc2)[C@]3(C)[C@@H](C=O)C(=C[C@@H](O)[C@H]3C1=C)C=O"}, {"compound_id": 3217708, "pref_name": "CHLOROWAX 40", "inchikey": "GJGHBJCMOWRRSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16Cl6/c1-3-6(12)4-7(13)9(15)10(16)8(14)5(2)11/h5-10H,3-4H2,1-2H3", "smiles": "CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl"}, {"compound_id": 3253307, "pref_name": "(+)-THALIDOMIDE", "inchikey": "UEJJHQNACJXSKW-SECBINFHSA-N", "inchi": "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1", "smiles": "O=C1N([C@@H]2CCC(=O)NC2=O)C(=O)C2=C1C=CC=C2"}, {"compound_id": 3244681, "pref_name": "PROPANENITRILE, 3-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL](2-PHENYLETHYL)AMINO]-", "inchikey": "VIVXNXDTARWBMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20ClN5O2/c24-22-17-21(29(30)31)11-12-23(22)27-26-19-7-9-20(10-8-19)28(15-4-14-25)16-13-18-5-2-1-3-6-18/h1-3,5-12,17H,4,13,15-16H2/b27-26+", "smiles": "[O-][N+](=O)c1ccc(N=Nc2ccc(cc2)N(CCC#N)CCc2ccccc2)c(Cl)c1"}, {"compound_id": 3235968, "pref_name": "N-(3-(DIMETHYLAMINO)PHENYL)ACETAMIDE", "inchikey": "MHGIJXSAUHOIDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-8(13)11-9-5-4-6-10(7-9)12(2)3/h4-7H,1-3H3,(H,11,13)", "smiles": "CN(C)c1cc(NC(=O)C)ccc1"}, {"compound_id": 3453359, "pref_name": "2,4,5-TRICHLORO-N-(2-CHLORO-4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "ZPPBHWMXEUHSEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4N2O4S/c13-7-4-10(16)12(5-8(7)14)23(21,22)17-11-2-1-6(18(19)20)3-9(11)15/h1-5,17H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1"}, {"compound_id": 2128639, "pref_name": "VB-201", "inchikey": "JGGNOCUEWOGWPL-MUUNZHRXSA-N", "inchi": "InChI=1S/C29H60NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-35-26-28(36-24-20-18-21-29(31)32)27-38-39(33,34)37-25-22-30(2,3)4/h28H,5-27H2,1-4H3,(H-,31,32,33,34)/t28-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCC(=O)O"}, {"compound_id": 2124803, "pref_name": "NORTRIPTYLINE HYDROCHLORIDE", "inchikey": "SHAYBENGXDALFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-11,20H,6,12-14H2,1H3;1H", "smiles": "CNCCC=C1c2ccccc2CCc2ccccc21.Cl"}, {"compound_id": 3431436, "pref_name": "N'-[(1E,2E)-3,7-DIMETHYLOCT-2-EN-1-YLIDENE]PYRIDINE-4-CARBOHYDRAZIDE ", "inchikey": "VUWWQNVEGHTKMH-JWMVAZSTSA-N", "inchi": "InChI=1S/C16H21N3O/c1-13(2)5-4-6-14(3)7-12-18-19-16(20)15-8-10-17-11-9-15/h5,7-12H,4,6H2,1-3H3,(H,19,20)/b14-7+,18-12+", "smiles": "CC(=CCC\\C(=C\\C=N\\NC(=O)c1ccncc1)\\C)C"}, {"compound_id": 3193187, "pref_name": "CYCLOPENTANOL, 2-METHYL-", "inchikey": "BVIJQMCYYASIFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3", "smiles": "CC1CCCC1O"}, {"compound_id": 3227723, "pref_name": "4-(2,2-DIETHOXYETHOXY)TOLUENE", "inchikey": "PQSIJEAZEVYENF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O3/c1-4-14-13(15-5-2)10-16-12-8-6-11(3)7-9-12/h6-9,13H,4-5,10H2,1-3H3", "smiles": "O(C1=CC=C(C=C1)C)CC(OCC)OCC"}, {"compound_id": 3262217, "pref_name": "ALPHA,ALPHA,ALPHA-TRICHLORO-O-XYLENE", "inchikey": "CBXDCGQZMAUIHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl3/c1-6-4-2-3-5-7(6)8(9,10)11/h2-5H,1H3", "smiles": "Cc1c(cccc1)C(Cl)(Cl)Cl"}, {"compound_id": 3210023, "pref_name": "BENZO[B]CHRYSENE", "inchikey": "YYGRIGYJXSQDQB-UHFFFAOYSA-N", "inchi": "InChI=1/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H", "smiles": "C=1C=CC=2C=C3C(C=CC=4C=5C=CC=CC5C=CC43)=CC2C1"}, {"compound_id": 2318577, "pref_name": "RAZUPROTAFIB", "inchikey": "KWJDHELCGJFUHW-SFTDATJTSA-N", "inchi": "InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t20-,21-/m0/s1", "smiles": "COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1"}, {"compound_id": 3258937, "pref_name": "7-EPI-DEOXYNUPHARIDINE", "inchikey": "VACYOTYBTLYIEB-UXOAXIEHSA-N", "inchi": "InChI=1S/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12-,14+,15+/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](CC[C@H](N2C1)C3=COC=C3)C"}, {"compound_id": 3452860, "pref_name": "3-AMINO-N'-[1-(3-CHLOROPHENYL)ETHYLIDENE]BENZOHYDRAZIDE", "inchikey": "KCUIQJBKXIZIRW-ZDLGFXPLSA-N", "inchi": "InChI=1S/C15H14ClN3O/c1-10(11-4-2-6-13(16)8-11)18-19-15(20)12-5-3-7-14(17)9-12/h2-9H,17H2,1H3,(H,19,20)/b18-10-", "smiles": "C\\C(=N\\NC(=O)c1cccc(N)c1)\\c2cccc(Cl)c2"}, {"compound_id": 3433933, "pref_name": "(E)-4-METHOXY-4-OXOBUT-2-EN-2-YL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE", "inchikey": "CSOBPZKQLPTVSC-JXMROGBWSA-N", "inchi": "InChI=1S/C19H13ClF3NO7/c1-10(7-17(25)29-2)30-18(26)13-9-12(4-5-15(13)24(27)28)31-16-6-3-11(8-14(16)20)19(21,22)23/h3-9H,1-2H3/b10-7+", "smiles": "COC(=O)\\C=C(/C)\\OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3209616, "pref_name": "2,5-CYCLOHEXADIEN-1-ONE, 2,6-DIBROMO-4-(CHLOROIMINO)-", "inchikey": "JYWKEVKEKOTYEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Br2ClNO/c7-4-1-3(10-9)2-5(8)6(4)11/h1-2H", "smiles": "ClN=C1C=C(Br)C(=O)C(=C1)Br"}, {"compound_id": 3432687, "pref_name": "3-(2-FURYL)-1-{5-[3-(2-FURYL)-2-PROPENOYL]-2,4-DIHYDROXYPHENYL}-2-PROPEN-1-ONE ", "inchikey": "MCLWASDUFLZLDF-KQQUZDAGSA-N", "inchi": "InChI=1S/C20H14O6/c21-17(7-5-13-3-1-9-25-13)15-11-16(20(24)12-19(15)23)18(22)8-6-14-4-2-10-26-14/h1-12,23-24H/b7-5+,8-6+", "smiles": "Oc1cc(O)c(cc1C(=O)\\C=C\\c2occc2)C(=O)\\C=C\\c3occc3"}, {"compound_id": 3226847, "pref_name": "ETHYL N-[3-AMINO-4-(METHYLAMINO)BENZOYL]-N-PYRIDIN-2-YL-BETA-ALANINATE", "inchikey": "PCPATNZTKBOKOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4O3/c1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13/h4-8,10,12,20H,3,9,11,19H2,1-2H3", "smiles": "CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1"}, {"compound_id": 3209182, "pref_name": "[(VINYLOXY)METHYL]OXIRANE", "inchikey": "JJRUAPNVLBABCN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O2/c1-2-6-3-5-4-7-5/h2,5H,1,3-4H2", "smiles": "O(C=C)CC1OC1"}, {"compound_id": 3460153, "pref_name": "1-AMINO-3-[2-(4-FLUOROPHENOXY)QUINOLIN-3-YL]-7-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "LATVSETVQZOJIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H17FN6O/c1-16-6-11-25-24(12-16)34-28-22(15-32)26(21(14-31)27(33)36(25)28)20-13-17-4-2-3-5-23(17)35-29(20)37-19-9-7-18(30)8-10-19/h2-13H,33H2,1H3", "smiles": "Cc1ccc2c(c1)nc3c(C#N)c(c4cc5ccccc5nc4Oc6ccc(F)cc6)c(C#N)c(N)n23"}, {"compound_id": 3449764, "pref_name": "2-(4-(3-CHLOROPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "YCCGSNINHZTAKE-VCHYOVAHSA-N", "inchi": "InChI=1S/C16H16ClNO3/c1-2-20-18-10-11-19-14-6-8-15(9-7-14)21-16-5-3-4-13(17)12-16/h3-10,12H,2,11H2,1H3/b18-10+", "smiles": "CCO\\N=C\\COc1ccc(Oc2cccc(Cl)c2)cc1"}, {"compound_id": 3450287, "pref_name": "1-[2-(3,4-DIFLUOROBENZYLOXY)-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE", "inchikey": "QSZSSYNPNYNUHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2F2N2O/c19-13-2-3-14(15(20)8-13)18(9-24-6-5-23-11-24)25-10-12-1-4-16(21)17(22)7-12/h1-8,11,18H,9-10H2", "smiles": "Fc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1F"}, {"compound_id": 3260299, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-METHYLISOXAZOLE-4-CARBONYL CHLORIDE", "inchikey": "XJCUKCOLGJDGGN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H6Cl2FNO2/c1-5-8(11(13)16)10(15-17-5)9-6(12)3-2-4-7(9)14/h2-4H,1H3", "smiles": "O=C(Cl)C=1C(=NOC1C)C=2C(F)=CC=CC2Cl"}, {"compound_id": 3441304, "pref_name": "N-(4-METHOXYPHENYLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "AGJHJOPVLFDHRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O5S/c1-27-17-14-12-16(13-15-17)21-20(24)22-28(25,26)19-11-9-7-5-3-2-4-6-8-10-18(19)23/h12-15,19H,2-11H2,1H3,(H2,21,22,24)", "smiles": "COc1ccc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)cc1"}, {"compound_id": 3201715, "pref_name": "(1-~13~C)HEXANE", "inchikey": "VLKZOEOYAKHREP-OUBTZVSYSA-N", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3/i1+1", "smiles": "CCCCC[13CH3]"}, {"compound_id": 3262311, "pref_name": "2,3-DIMETHYL-5-PHENYLBENZOXAZOLIUM P-TOLUENESULPHONATE", "inchikey": "LFYUSOSBWWUDIH-UHFFFAOYSA-M", "inchi": "InChI=1/C15H14NO.C7H8O3S/c1-11-16(2)14-10-13(8-9-15(14)17-11)12-6-4-3-5-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.O1C2=CC=C(C=C2[N+](=C1C)C)C=3C=CC=CC3"}, {"compound_id": 3454948, "pref_name": "(Z)-2-(2-((4-CHLOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "CTXGCBYKELYXEM-SILNSSARSA-N", "inchi": "InChI=1S/C17H17ClN2O3/c1-19-17(21)16(20-22-2)15-6-4-3-5-12(15)11-23-14-9-7-13(18)8-10-14/h3-10H,11H2,1-2H3,(H,19,21)/b20-16-", "smiles": "CNC(=O)\\C(=N/OC)\\c1ccccc1COc2ccc(Cl)cc2"}, {"compound_id": 3253800, "pref_name": "DISELENIDE, DIPHENYL", "inchikey": "YWWZCHLUQSHMCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Se2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H", "smiles": "[Se]([Se]C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3203096, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(9-OXO-10H-BENZO[A]ANTHRACEN-2-YL)AMINO]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "RHYNZJFHPJNMNG-VDPKEQMDSA-N", "inchi": "InChI=1S/C24H21NO8/c26-16-6-4-12-9-17-13(7-14(12)8-16)2-1-11-3-5-15(10-18(11)17)25-33-24-21(29)19(27)20(28)22(32-24)23(30)31/h1-5,7-10,19-22,24-25,27-29H,6H2,(H,30,31)/t19-,20-,21+,22-,24?/m0/s1", "smiles": "c1cc2cc3=CC(=O)CC=c3cc2c2cc(ccc12)NOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3241286, "pref_name": "NEOPENTYL GLYCOL DIGLYCIDYL ETHER", "inchikey": "KUAUJXBLDYVELT-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H20O4/c1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10/h9-10H,3-8H2,1-2H3/t9-,10+", "smiles": "CC(C)(COCC1CO1)COCC1CO1"}, {"compound_id": 3199037, "pref_name": "2-CHLORO-5-NITROBENZENESULPHINIC ACID", "inchikey": "BATQLIHIWSGZNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO4S/c7-5-2-1-4(8(9)10)3-6(5)13(11)12/h1-3H,(H,11,12)", "smiles": "OS(=O)c1c(Cl)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3196049, "pref_name": "5-(DIMETHOXYMETHYL)-1-(4-METHYLPENT-3-ENYL)CYCLOHEXENE", "inchikey": "RYAWURZCWFRNMG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-12(2)7-5-8-13-9-6-10-14(11-13)15(16-3)17-4/h7,9,14-15H,5-6,8,10-11H2,1-4H3", "smiles": "O(C)C(OC)C1CC(=CCC1)CCC=C(C)C"}, {"compound_id": 3438969, "pref_name": "6-(4,5-DIHYDROTHIAZOL-2-YLAMINO)PYRIDAZIN-3(2H)-ONE", "inchikey": "LGEWKFBAVZUIEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4OS/c12-6-2-1-5(10-11-6)9-7-8-3-4-13-7/h1-2H,3-4H2,(H,11,12)(H,8,9,10)", "smiles": "O=C1NN=C(NC2=NCCS2)C=C1"}, {"compound_id": 3434182, "pref_name": "6-AMINOPHENAZINE-1-CARBOXYLIC ACID", "inchikey": "VUJNNEZYTILMQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N3O2/c14-8-4-2-6-10-12(8)16-9-5-1-3-7(13(17)18)11(9)15-10/h1-6H,14H2,(H,17,18)", "smiles": "Nc1cccc2nc3c(cccc3nc12)C(=O)O"}, {"compound_id": 3255735, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-(A-L-ARABINOPYRANOSYLOXY)-4-METHYL-", "inchikey": "JWIYLOHVJDJZOQ-HPEDKQMDSA-N", "inchi": "InChI=1/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3", "smiles": "CC1=CC(=O)Oc2cc(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)ccc12"}, {"compound_id": 3433778, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-OXO-2-(P-TOLYLAMINO)ACETATE", "inchikey": "HDVIGBFHXWHKKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14BrClF3N3O3/c1-12-2-8-15(9-3-12)29-20(31)21(32)33-11-30-18(13-4-6-14(24)7-5-13)16(10-28)17(23)19(30)22(25,26)27/h2-9H,11H2,1H3,(H,29,31)", "smiles": "Cc1ccc(NC(=O)C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F)cc1"}, {"compound_id": 3215469, "pref_name": "2,4-DIHYDRO-5-METHYL-2-(3-NITROPHENYL)-3H-PYRAZOL-3-ONE", "inchikey": "BNILDNQGLCOHLV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9N3O3/c1-7-5-10(14)12(11-7)8-3-2-4-9(6-8)13(15)16/h2-4,6H,5H2,1H3", "smiles": "O=C1N(N=C(C)C1)C2=CC=CC(=C2)[N+](=O)[O-]"}, {"compound_id": 3446997, "pref_name": "5-METHYL-N-(QUINOLIN-5-YL)-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "BFYHUVMCBVLADN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N6O2S/c1-10-7-9-21-14(17-10)18-15(19-21)24(22,23)20-13-6-2-5-12-11(13)4-3-8-16-12/h2-9,20H,1H3", "smiles": "Cc1ccn2nc(nc2n1)S(=O)(=O)Nc3cccc4ncccc34"}, {"compound_id": 3443410, "pref_name": "PHENYL 2-METHYL-1-(1-PHENYLETHYL)-1H-IMIDAZOLE-5-CARBOXYLATE NITRATE", "inchikey": "VTRBRVMLXFRFAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2.HNO3/c1-14(16-9-5-3-6-10-16)21-15(2)20-13-18(21)19(22)23-17-11-7-4-8-12-17;2-1(3)4/h3-14H,1-2H3;(H,2,3,4)", "smiles": "CC(c1ccccc1)n2c(C)ncc2C(=O)Oc3ccccc3.O[N+](=O)[O-]"}, {"compound_id": 3241465, "pref_name": "BENZENEDIAZONIUM, 5-(AMINOCARBONYL)-2-METHOXY-", "inchikey": "YCZWPGJJYNAACC-UHFFFAOYSA-O", "inchi": "InChI=1S/C8H7N3O2/c1-13-7-3-2-5(8(9)12)4-6(7)11-10/h2-4H,1H3,(H-,9,12)/p+1", "smiles": "COc1ccc(cc1[N+]#N)C(=O)N"}, {"compound_id": 3230151, "pref_name": "2-[4-(ACETYLPHENYLAMINO)BUTA-1,3-DIENYL]-3-ETHYLBENZOXAZOLIUM IODIDE", "inchikey": "RKHTYMDCAAQJBN-UHFFFAOYSA-M", "inchi": "InChI=1/C21H21N2O2.HI/c1-3-22-19-13-7-8-14-20(19)25-21(22)15-9-10-16-23(17(2)24)18-11-5-4-6-12-18;/h4-16H,3H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].O=C(N(C=CC=CC=1OC=2C=CC=CC2[N+]1CC)C=3C=CC=CC3)C"}, {"compound_id": 3251683, "pref_name": "CLOMOCYCLINE", "inchikey": "GJGDLRSSCNAKGL-KMVLDZISSA-N", "inchi": "InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12"}, {"compound_id": 3243994, "pref_name": "BENZENESULFONIC ACID, 3-[[4-[(2-ETHOXY-5-METHYLPHENYL)AZO]-1-NAPHTHALENYL]AZO]-", "inchikey": "FYUIEFVEQGWFII-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N4O4S/c1-3-33-25-14-11-17(2)15-24(25)29-28-23-13-12-22(20-9-4-5-10-21(20)23)27-26-18-7-6-8-19(16-18)34(30,31)32/h4-16H,3H2,1-2H3,(H,30,31,32)/b27-26+,29-28-", "smiles": "CCOc1c(cc(C)cc1)N=Nc1c2ccccc2c(cc1)N=Nc1cc(ccc1)S(=O)(=O)O"}, {"compound_id": 3255691, "pref_name": "N,N''-BIS[[(4-CHLOROPHENYL)AMINO]IMINOMETHYL]PIPERAZINE-1,4-DICARBOXAMIDINE DIHYDROCHLORIDE", "inchikey": "VJVSCTKGPDDOBN-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24Cl2N10.2ClH/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16;;/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30);2*1H", "smiles": "Cl.Cl.Clc1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc3ccc(Cl)cc3)cc1"}, {"compound_id": 3201738, "pref_name": "DIETHYL ETHYLPROPANEDIOATE", "inchikey": "VQAZCUCWHIIFGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h7H,4-6H2,1-3H3", "smiles": "CCOC(=O)C(CC)C(=O)OCC"}, {"compound_id": 2125466, "pref_name": "TIMOLOL MALEATE", "inchikey": "WLRMANUAADYWEA-NWASOUNVSA-N", "inchi": "InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-;/m0./s1", "smiles": "CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3438323, "pref_name": "3-ACETYL-5-(4-FLUOROPHENYL)-2-PHENYL-2,3-DIHYDRO-1,3,4-OXADIAZOLE", "inchikey": "KGBVMIAZVQWJNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FN2O2/c1-11(20)19-16(13-5-3-2-4-6-13)21-15(18-19)12-7-9-14(17)10-8-12/h2-10,16H,1H3", "smiles": "CC(=O)N1N=C(OC1c2ccccc2)c3ccc(F)cc3"}, {"compound_id": 3444436, "pref_name": "((4AS,8AS)-4-(4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)OCTAHYDROQUINOXALIN-1(2H)-YL)(5-BROMOFURAN-2-YL)METHANONE HYDROCHLORIDE", "inchikey": "FRGDMYZRAPGDCP-MOGJOVFKSA-N", "inchi": "InChI=1S/C23H26BrN5O4.ClH/c1-31-18-11-13-14(12-19(18)32-2)26-23(27-21(13)25)29-10-9-28(15-5-3-4-6-16(15)29)22(30)17-7-8-20(24)33-17;/h7-8,11-12,15-16H,3-6,9-10H2,1-2H3,(H2,25,26,27);1H/t15-,16-;/m0./s1", "smiles": "Cl.COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@H]4CCCC[C@H]34)C(=O)c5oc(Br)cc5"}, {"compound_id": 3196332, "pref_name": "METHABENZTHIAZURON", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)", "smiles": "CNC(=O)N(C)c1nc2ccccc2s1"}, {"compound_id": 3442500, "pref_name": "3-(HEXADECYLAMINO)-N-HYDROXY-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "QKVMDNANTZQTDO-UGLONUFJSA-N", "inchi": "InChI=1S/C27H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-21(20-22(30)29-31)23-24(32-4)25-26(33-23)35-27(2,3)34-25/h21,23-26,28,31H,5-20H2,1-4H3,(H,29,30)/t21?,23-,24+,25-,26-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCNC(CC(=O)NO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC"}, {"compound_id": 3457045, "pref_name": "6-(CYCLOHEXYLSULFONYL)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "GKOABIHKYRBTIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO5S2/c1-19(14,15)18-11-8-5-9-12(13-11)20(16,17)10-6-3-2-4-7-10/h5,8-10H,2-4,6-7H2,1H3", "smiles": "CS(=O)(=O)Oc1cccc(n1)S(=O)(=O)C2CCCCC2"}, {"compound_id": 3239869, "pref_name": "CHLOROPLATINIC ACID", "inchikey": "GBFHNZZOZWQQPA-UHFFFAOYSA-J", "inchi": "InChI=1S/6ClH.Pt/h6*1H;/q;;;;;;+4/p-4", "smiles": "[H+].[H+].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Pt+4]"}, {"compound_id": 3226082, "pref_name": "AL7089A", "inchikey": "RMOXCYSVWCHXII-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1", "smiles": "CN[C@H]1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21"}, {"compound_id": 3201196, "pref_name": "C17-ALKYL SULFATE A", "inchikey": "MSYSDQBIFATOQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O4S/c1-5-9-10-16(8-4)12-14-17(21-22(18,19)20)13-11-15(6-2)7-3/h15-17H,5-14H2,1-4H3,(H,18,19,20)", "smiles": "O=S(=O)(OC(CCC(CCCC)CC)CCC(CC)CC)O"}, {"compound_id": 3458815, "pref_name": "(E)-N'-BENZYLIDENE-2-HYDROXY-4-METHYLBENZOHYDRAZIDE", "inchikey": "AMPSVHNRCAUMRJ-MHWRWJLKSA-N", "inchi": "InChI=1S/C15H14N2O2/c1-11-7-8-13(14(18)9-11)15(19)17-16-10-12-5-3-2-4-6-12/h2-10,18H,1H3,(H,17,19)/b16-10+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2ccccc2)c(O)c1"}, {"compound_id": 3446641, "pref_name": "2,2-DICHLORO-1-METHYL-N-(5-(PERFLUOROBUTYL)-1,3,4-THIADIAZOL-2-YL)CYCLOPROPANECARBOXAMIDE", "inchikey": "CJRHINFICMSRKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6Cl2F9N3OS/c1-6(2-7(6,12)13)3(26)23-5-25-24-4(27-5)8(14,15)9(16,17)10(18,19)11(20,21)22/h2H2,1H3,(H,23,25,26)", "smiles": "CC1(CC1(Cl)Cl)C(=O)Nc2nnc(s2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3254383, "pref_name": "OCTHILINONE", "inchikey": "JPMIIZHYYWMHDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3", "smiles": "n1(c(ccs1)=O)CCCCCCCC"}, {"compound_id": 3245163, "pref_name": "1-BENZYL-4-(PHENYLAMINO)PIPERIDINE-4-METHYLAMINE", "inchikey": "FHHHTAHASNMCCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3/c1-3-7-17(8-4-1)15-21-16-19(11-13-20-14-12-19)22-18-9-5-2-6-10-18/h1-10,20-22H,11-16H2", "smiles": "C1CC(CCN1)(CNCc2ccccc2)Nc3ccccc3"}, {"compound_id": 3206487, "pref_name": "2-METHYLDODECANONITRILE", "inchikey": "ADJWCDXUXUVWNV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25N/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h13H,3-11H2,1-2H3", "smiles": "N#CC(C)CCCCCCCCCC"}, {"compound_id": 3256575, "pref_name": "2,5-FURANDIONE, DIHYDRO-, MONOPOLYBUTENYL DERIVS.", "inchikey": "CNNCFWUTUQLKNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-2-3-4-6-5-7(9)11-8(6)10/h2,6H,1,3-5H2", "smiles": "C=CCCC1CC(=O)OC1=O"}, {"compound_id": 3459362, "pref_name": "9,10-ETHANOANTHRACENE-11,12-DICARBOXIMIDE, N,N'-TETRAMETHYLENE BIS[9,10-DIHYDRO]", "inchikey": "ZEVRAXYRJURAMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H32N2O4/c43-37-33-29-21-11-1-2-12-22(21)30(24-14-4-3-13-23(24)29)34(33)38(44)41(37)19-9-10-20-42-39(45)35-31-25-15-5-6-16-26(25)32(36(35)40(42)46)28-18-8-7-17-27(28)31/h1-8,11-18,29-36H,9-10,19-20H2", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1CCCCN6C(=O)C7C(C8c9ccccc9C7c%10ccccc8%10)C6=O"}, {"compound_id": 3194027, "pref_name": "5-BROMOVANILLIC ACID", "inchikey": "FGOVBTMEPVEFCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)", "smiles": "COc1cc(cc(Br)c1O)C(=O)O"}, {"compound_id": 2320608, "pref_name": "OUABAIN", "inchikey": "TYBARJRCFHUHSN-DMJRSANLSA-N", "inchi": "InChI=1S/C29H44O12.8H2O/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31;;;;;;;;/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3;8*1H2/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-;;;;;;;;/m0......../s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O.O.O.O.O.O.O.O.O"}, {"compound_id": 3228101, "pref_name": "2-BROMO-6\u00df,9-DIFLUORO-11\u00df,16A,17,21-TETRAHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "JAWWELAUBJOEOF-CBDANFDESA-N", "inchi": "InChI=1/C23H27BrF2O7/c1-10(27)33-9-19(31)23(32)17(29)6-11-12-4-15(25)13-5-16(28)14(24)7-20(13,2)22(12,26)18(30)8-21(11,23)3/h5,7,11-12,15,17-18,29-30,32H,4,6,8-9H2,1-3H3", "smiles": "O=C1C=C2C(F)CC3C4CC(O)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C3(F)C2(C=C1Br)C"}, {"compound_id": 3440870, "pref_name": "1-(10S,11R,15R,16R)-16-(3,5-DIMETHOXY-4-{[2-(METHOXYCARBONYL)PHENYL]CARBONYLOXY}PHENYL)-14-OXO-4,6,13-TRIOXATETRACYCLO[7.7.0.0^{3,7}.0^{11,15}]HEXADECA-1,3(7),8-TRIEN-10-YL 2-METHYL BENZENE-1,2-DICARBOXYLATE", "inchikey": "XEWLGWFPRPDBTQ-NEVPTIFISA-N", "inchi": "InChI=1S/C39H32O14/c1-45-29-13-19(14-30(46-2)34(29)53-38(43)23-12-8-6-10-21(23)36(41)48-4)31-24-15-27-28(51-18-50-27)16-25(24)33(26-17-49-39(44)32(26)31)52-37(42)22-11-7-5-9-20(22)35(40)47-3/h5-16,26,31-33H,17-18H2,1-4H3/t26-,31+,32-,33+/m0/s1", "smiles": "COC(=O)c1ccccc1C(=O)O[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC(=O)c5ccccc5C(=O)OC)c(OC)c4)c6cc7OCOc7cc26"}, {"compound_id": 3214497, "pref_name": "1,3-BIS(4-METHOXYPHENYL)-1,3-PROPANEDIONE", "inchikey": "GNMDORSUZRRMFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O4/c1-20-14-7-3-12(4-8-14)16(18)11-17(19)13-5-9-15(21-2)10-6-13/h3-10H,11H2,1-2H3", "smiles": "COc1ccc(cc1)C(=O)CC(=O)c1ccc(OC)cc1"}, {"compound_id": 3205596, "pref_name": "5-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)PENT-3-EN-2-ONE", "inchikey": "NRVFUNVHEXIEHU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-10-8-9-12(13(10,3)4)7-5-6-11(2)14/h5-6,8,12H,7,9H2,1-4H3", "smiles": "O=C(C=CCC1CC=C(C)C1(C)C)C"}, {"compound_id": 3249770, "pref_name": "ROLGAMIDINE", "inchikey": "QHMGFQBUOCYLDT-RNFRBKRXSA-N", "inchi": "InChI=1S/C9H16N4O/c1-6-3-4-7(2)13(6)5-8(14)12-9(10)11/h3-4,6-7H,5H2,1-2H3,(H4,10,11,12,14)/t6-,7-/m1/s1", "smiles": "C[C@@H]1C=C[C@@H](C)N1CC(=O)N=C(N)N"}, {"compound_id": 3201041, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-4-[(4-METHYL-3-NITROPHENYL)AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "UGCYMWVWVJAOBG-UHFFFAOYSA-M", "inchi": "InChI=1/C21H15N3O7S.Na/c1-10-6-7-11(8-15(10)24(27)28)23-14-9-16(32(29,30)31)19(22)18-17(14)20(25)12-4-2-3-5-13(12)21(18)26;/h2-9,23H,22H2,1H3,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(C(=C4)[N+](=O)[O-])C"}, {"compound_id": 3444059, "pref_name": "2-CHLORO-3-(4-FLOUROPHENYLAMINO)METHYLQUINOLINE", "inchikey": "OMMGLULALRDMFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClFN2/c17-16-12(9-11-3-1-2-4-15(11)20-16)10-19-14-7-5-13(18)6-8-14/h1-9,19H,10H2", "smiles": "Fc1ccc(NCc2cc3ccccc3nc2Cl)cc1"}, {"compound_id": 3233676, "pref_name": "PENTAPHENO", "inchikey": "JQQSUOJIMKJQHS-UHFFFAOYSA-N", "inchi": "InChI=1/C22H14/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21/h1-14H", "smiles": "C=1C=CC=2C=C3C(C=CC=4C=C5C=CC=CC5=CC43)=CC2C1"}, {"compound_id": 3259596, "pref_name": "2H-3,1-BENZOXAZINE-2,4(1H)-DIONE, 1-METHYL-", "inchikey": "KJMRWDHBVCNLTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3", "smiles": "Cn1c(=O)oc(=O)c2ccccc12"}, {"compound_id": 3460396, "pref_name": "5-(4-PHENYL-5-SULFANYL-4H-[1,2,4]TRIAZOL-3-YL)1H,3H,8HPYRIDO[2,3-D]PYRIMIDINE-2,4,7-TRIONE", "inchikey": "AIQXKAOFCIDGEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N6O3S/c22-9-6-8(10-11(16-9)17-14(24)18-13(10)23)12-19-20-15(25)21(12)7-4-2-1-3-5-7/h1-6H,(H,20,25)(H3,16,17,18,22,23,24)", "smiles": "Sc1nnc(C2=CC(=O)NC3=C2C(=O)NC(=O)N3)n1c4ccccc4"}, {"compound_id": 3441962, "pref_name": "4-BROMO-5-(1-METHYL-1H-INDOL-3-YL)OXAZOLE", "inchikey": "CLFLFNFTYZEDGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9BrN2O/c1-15-6-9(11-12(13)14-7-16-11)8-4-2-3-5-10(8)15/h2-7H,1H3", "smiles": "Cn1cc(c2ocnc2Br)c3ccccc13"}, {"compound_id": 3459783, "pref_name": "2-{[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)AMINO]ACETYL}-NPHENYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "SDSSQRUCOULPEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N6O2S/c25-17(22-23-18(27)21-14-4-2-1-3-5-14)13-19-15-6-7-16(20-12-15)24-8-10-26-11-9-24/h1-7,12,19H,8-11,13H2,(H,22,25)(H2,21,23,27)", "smiles": "O=C(CNc1ccc(nc1)N2CCOCC2)NNC(=S)Nc3ccccc3"}, {"compound_id": 3195153, "pref_name": "1,4-DIBROMOPENTANE", "inchikey": "CNBFRBXEGGRSPL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10Br2/c1-5(7)3-2-4-6/h5H,2-4H2,1H3", "smiles": "BrCCCC(Br)C"}, {"compound_id": 3230022, "pref_name": "PARAPROPAMOL", "inchikey": "SSMYTAQHMUHRSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-9(12)10-7-3-5-8(11)6-4-7/h3-6,11H,2H2,1H3,(H,10,12)", "smiles": "CCC(=O)Nc1ccc(O)cc1"}, {"compound_id": 2126369, "pref_name": "CYSTEAMINE", "inchikey": "UFULAYFCSOUIOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2", "smiles": "NCCS"}, {"compound_id": 3207384, "pref_name": "ACETYL BROMIDE", "inchikey": "FXXACINHVKSMDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3BrO/c1-2(3)4/h1H3", "smiles": "CC(Br)=O"}, {"compound_id": 3428049, "pref_name": "PYRIDIN-3-YLMETHYL 4-(4-AMINOPHENYLCARBAMOYL)BENZYLCARBAMATE ", "inchikey": "RUMZIRSAOXCPII-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4O3/c22-18-7-9-19(10-8-18)25-20(26)17-5-3-15(4-6-17)13-24-21(27)28-14-16-2-1-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)", "smiles": "Nc1ccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)cc1"}, {"compound_id": 3210718, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 5-AMINO-3-[[4-[[7-(ETHYLAMINO)-1-HYDROXY-3-SULFO-2-NAPHTHALENYL]AZO][1,1-BIPHENYL]-4-YL]AZO]-4-HYDROXY-, TRISODIUM SALT", "inchikey": "RNSADXRHRMRQFD-CCEZHUSRSA-N", "inchi": "InChI=1S/C13H18N2O2S/c16-18(17,13-10-6-3-7-11-13)15-14-12-8-4-1-2-5-9-12/h3,6-7,10-12H,1-2,4-5,8-9H2/b15-14+", "smiles": "O=[S](=O)(NN=C1CCCCCC1)c2ccccc2"}, {"compound_id": 3456194, "pref_name": "4-(METHYLTHIO)PHENYL DIMETHYLCARBAMATE", "inchikey": "QUFQYHIBCGMJCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2S/c1-11(2)10(12)13-8-4-6-9(14-3)7-5-8/h4-7H,1-3H3", "smiles": "CSc1ccc(OC(=O)N(C)C)cc1"}, {"compound_id": 3444510, "pref_name": "4-(3-(5-(N-(4-ETHYLPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "FJBFETQICBTOAE-NBVRZTHBSA-N", "inchi": "InChI=1S/C31H28N2O7S/c1-4-22-11-15-24(16-12-22)33-41(37,38)30-10-6-7-25-26(30)8-5-9-27(25)32-31(36)18-14-23-13-17-28(39-20(2)34)29(19-23)40-21(3)35/h5-19,33H,4H2,1-3H3,(H,32,36)/b18-14+", "smiles": "CCc1ccc(NS(=O)(=O)c2cccc3c(NC(=O)\\C=C\\c4ccc(OC(=O)C)c(OC(=O)C)c4)cccc23)cc1"}, {"compound_id": 3440089, "pref_name": "5-BENZOYL-4-(3-CHLOROPHENYL)-6-METHYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "TXNQIEROLBAIQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O2/c1-11-15(17(22)12-6-3-2-4-7-12)16(21-18(23)20-11)13-8-5-9-14(19)10-13/h2-10,16H,1H3,(H2,20,21,23)", "smiles": "CC1=C(C(NC(=O)N1)c2cccc(Cl)c2)C(=O)c3ccccc3"}, {"compound_id": 2319245, "pref_name": "TANSHINONE IIA SULFONATE", "inchikey": "AZEZEAABTDXEHR-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H18O6S.Na/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24;/h6-7H,4-5,8H2,1-3H3,(H,22,23,24);/q;+1/p-1", "smiles": "Cc1c(S(=O)(=O)[O-])oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C.[Na+]"}, {"compound_id": 3450769, "pref_name": "RAC-5-ACETYL-2-ISOPROPENYL-4-HYDROXY-6-METHOXY-2,3-DI-HYDROBENZOFURAN", "inchikey": "DCPNTPRATXCEIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O4/c1-7(2)10-5-9-11(18-10)6-12(17-4)13(8(3)15)14(9)16/h6,10,16H,1,5H2,2-4H3", "smiles": "COc1cc2OC(Cc2c(O)c1C(=O)C)C(=C)C"}, {"compound_id": 3218559, "pref_name": "SAFROLE", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2", "smiles": "C=CCC1=CC2=C(C=C1)OCO2"}, {"compound_id": 3211928, "pref_name": "TRIBUTYL PHOSPHITE", "inchikey": "XTTGYFREQJCEML-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27O3P/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-12H2,1-3H3", "smiles": "CCCCOP(OCCCC)OCCCC"}, {"compound_id": 2321981, "pref_name": "QUINESTRADOL", "inchikey": "ODYKCPYPRCJXLY-PZORDLPLSA-N", "inchi": "InChI=1S/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3/t18-,19-,20+,21-,22+,23+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(OC5CCCC5)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O"}, {"compound_id": 3437779, "pref_name": "2-(4-NITROPHENYLIMINO)-5-(4-CHLOROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "VCCAZURKKJTQCD-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H10ClN3O3S/c17-11-3-1-10(2-4-11)9-14-15(21)19-16(24-14)18-12-5-7-13(8-6-12)20(22)23/h1-9H,(H,18,19,21)/b14-9-", "smiles": "[O-][N+](=O)c1ccc(cc1)\\N=C\\2/NC(=O)\\C(=C\\c3ccc(Cl)cc3)\\S2"}, {"compound_id": 3229352, "pref_name": "(2,6-DIFLUOROPHENYL)ACETONITRILE", "inchikey": "GVAYBGQTAADLJS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2", "smiles": "N#CCC=1C(F)=CC=CC1F"}, {"compound_id": 3221301, "pref_name": "[NME-SER7]MC-LR", "inchikey": "OXWGDZCZZKVNKF-AEBVJMRDSA-N", "inchi": "InChI=1S/C49H76N10O13/c1-26(2)22-36-45(66)58-40(48(70)71)30(6)42(63)55-34(16-13-21-52-49(50)51)44(65)54-33(18-17-27(3)23-28(4)38(72-9)24-32-14-11-10-12-15-32)29(5)41(62)56-35(47(68)69)19-20-39(61)59(8)37(25-60)46(67)53-31(7)43(64)57-36/h10-12,14-15,17-18,23,26,28-31,33-38,40,60H,13,16,19-22,24-25H2,1-9H3,(H,53,67)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,58,66)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,27-23+/t28-,29-,30-,31+,33-,34-,35+,36-,37-,38-,40+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCN=C(/N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)CC(C)C)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3207530, "pref_name": "LEUCINOCAINE", "inchikey": "MLHBDHJHNDJBLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O2/c1-5-19(6-2)16(11-13(3)4)12-21-17(20)14-7-9-15(18)10-8-14/h7-10,13,16H,5-6,11-12,18H2,1-4H3", "smiles": "CCN(CC)C(CC(C)C)COC(=O)C1=CC=C(C=C1)N"}, {"compound_id": 3222040, "pref_name": "ENALAPRIL ACID", "inchikey": "LZFZMUMEGBBDTC-QEJZJMRPSA-N", "inchi": "InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1", "smiles": "CC(C(=O)N1CCCC1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O"}, {"compound_id": 3261719, "pref_name": "[HYDROXY(4-PHENYLBUTYL)PHOSPHORYL]ACETIC ACID", "inchikey": "WRXLMKMDSUIHDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17O4P/c13-12(14)10-17(15,16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)(H,15,16)", "smiles": "OC(=O)CP(O)(=O)CCCCc1ccccc1"}, {"compound_id": 3432759, "pref_name": "(13AR,14R)-2,3,6-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-OL", "inchikey": "VEPWWLXWVFFRLY-XXBNENTESA-N", "inchi": "InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)22-18(14)12-24-8-4-5-19(24)23(22)25/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23+/m1/s1", "smiles": "COc1ccc2c3CN4CCC[C@@H]4[C@H](O)c3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3242401, "pref_name": "1-BUTEN-3-YNE", "inchikey": "WFYPICNXBKQZGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2", "smiles": "C=CC#C"}, {"compound_id": 3216500, "pref_name": "2-(1-AMINOETHYL)FURAN-3,4-DIYLDIMETHANOL", "inchikey": "CXOGYHMVENOLIK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO3/c1-5(9)8-7(3-11)6(2-10)4-12-8/h4-5,10-11H,2-3,9H2,1H3", "smiles": "OCC1=COC(=C1CO)C(N)C"}, {"compound_id": 3194159, "pref_name": "2-ISOPROPYL-4-(N-METHYL)AMINO-METHYL THIAZOLE", "inchikey": "HWSFABGWAXURNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N2S/c1-6(2)8-10-7(4-9-3)5-11-8/h5-6,9H,4H2,1-3H3", "smiles": "CNCc1csc(n1)C(C)C"}, {"compound_id": 3451642, "pref_name": "(S)-2-((2S,3S,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-3-(3-ETHOXYCARBONYLPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "LPWVMUHDEBWFCO-VMMWWAARSA-N", "inchi": "InChI=1S/C17H21NO7S/c1-2-24-17(23)9-3-5-10(6-4-9)18-12(20)8-26-16(18)15-14(22)13(21)11(7-19)25-15/h3-6,11,13-16,19,21-22H,2,7-8H2,1H3/t11-,13-,14+,15+,16+/m1/s1", "smiles": "CCOC(=O)c1ccc(cc1)N2[C@@H](SCC2=O)[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O"}, {"compound_id": 3244526, "pref_name": "1,2,4,7-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "SMPHQCMJQUBTFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-1-2-8-9(3-5)18-11-7(15)4-6(14)10(16)12(11)17-8/h1-4H", "smiles": "ClC1=CC=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3OC2=C1"}, {"compound_id": 3456020, "pref_name": "2-(N-(4,6-BIS(DIFLUOROMETHOXY)PYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N,N-DIMETHYLNICOTINAMIDE", "inchikey": "YHCVXSLPIDPVKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14F4N6O6S/c1-25(2)11(26)7-4-3-5-20-10(7)32(28,29)24-15(27)23-14-21-8(30-12(16)17)6-9(22-14)31-13(18)19/h3-6,12-13H,1-2H3,(H2,21,22,23,24,27)", "smiles": "CN(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC(F)F)cc(OC(F)F)n2"}, {"compound_id": 3446712, "pref_name": "2-PHENYL-1-(1H-1,2,4-TRIAZOL-1-YL)-4-TRIMETHYLSILYL-2-BUTANOL", "inchikey": "VVEVJYIJQPKLOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3OSi/c1-20(2,3)10-9-15(19,11-18-13-16-12-17-18)14-7-5-4-6-8-14/h4-8,12-13,19H,9-11H2,1-3H3", "smiles": "C[Si](C)(C)CCC(O)(Cn1cncn1)c2ccccc2"}, {"compound_id": 3452732, "pref_name": "3-(4-(8-PHENOXYOCTYL)PIPERAZIN-1-YL)PROPAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "ZZJBYIYNWURYBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H37N3O.3ClH/c22-13-10-15-24-18-16-23(17-19-24)14-8-3-1-2-4-9-20-25-21-11-6-5-7-12-21;;;/h5-7,11-12H,1-4,8-10,13-20,22H2;3*1H", "smiles": "Cl.Cl.Cl.NCCCN1CCN(CCCCCCCCOc2ccccc2)CC1"}, {"compound_id": 3206971, "pref_name": "ETHYLBENZYL ALCOHOL", "inchikey": "SBUIQTMDIOLKAL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O/c1-2-8-5-3-4-6-9(8)7-10/h3-6,10H,2,7H2,1H3", "smiles": "OCC=1C=CC=CC1CC"}, {"compound_id": 3241981, "pref_name": "5-[5-[(6-ETHOXY-1-ETHYL-1H-QUINOLIN-2-YLIDENE)ETHYLIDENE]-3-ETHYL-4-OXOTHIAZOLIDIN-2-YLIDENE]-4-OXO-3-PHENYL-2-THIOXOIMIDAZOLIDINE-1-ACETIC ACID", "inchikey": "WGWPYVUPZBSOPX-UHFFFAOYSA-N", "inchi": "InChI=1/C31H30N4O5S2/c1-4-32-21(13-12-20-18-23(40-6-3)15-16-24(20)32)14-17-25-28(38)33(5-2)30(42-25)27-29(39)35(22-10-8-7-9-11-22)31(41)34(27)19-26(36)37/h7-18H,4-6,19H2,1-3H3,(H,36,37)", "smiles": "O=C(O)CN1C(=S)N(C(=O)C1=C2SC(=CC=C3C=CC=4C=C(OCC)C=CC4N3CC)C(=O)N2CC)C=5C=CC=CC5"}, {"compound_id": 3212501, "pref_name": "5(OR 6)-[(2-CHLOROETHYL)SULPHONYL]BICYCLO[2.2.1]HEPTANE-2-CARBONYL CHLORIDE", "inchikey": "IZUXSMURMRYVLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14Cl2O3S/c11-1-2-16(14,15)9-5-6-3-7(9)8(4-6)10(12)13/h6-9H,1-5H2", "smiles": "ClCC[S](=O)(=O)C1CC2CC1C(C2)C(Cl)=O"}, {"compound_id": 3223251, "pref_name": "4-CHLORO-2-NITROPHENYL METHYL SULFONE", "inchikey": "RAXJLPRGSRMIGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO4S/c1-14(12,13)7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3", "smiles": "CS(=O)(=O)c1c(cc(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3205134, "pref_name": "NONANOIC ACID, 2-ETHYL-2-[[(1-OXONONYL)OXY]METHYL]-1,3-PROPANEDIYL ESTER", "inchikey": "KDMAJIXYCNOVJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H62O6/c1-5-9-12-15-18-21-24-30(34)37-27-33(8-4,28-38-31(35)25-22-19-16-13-10-6-2)29-39-32(36)26-23-20-17-14-11-7-3/h5-29H2,1-4H3", "smiles": "CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC"}, {"compound_id": 3246192, "pref_name": "2-DEOXY-2-[(1-HYDROXYETHYLIDENE)AMINO]HEXOPYRANOSE", "inchikey": "OVRNDRQMDRJTHS-PVFLNQBWSA-N", "inchi": "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1", "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O"}, {"compound_id": 3204418, "pref_name": "BENZODIOXOLYL-BUTANAMINE (BDB)", "inchikey": "VHMRXGAIDDCGDU-VIFPVBQESA-N", "inchi": "InChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3/t9-/m0/s1", "smiles": "CC[C@@H](Cc1ccc2c(c1)OCO2)N"}, {"compound_id": 3456117, "pref_name": "3-((2,4-DICHLOROPHENOXY)METHYL)-4-((5-(2,4-DICHLOROPHENYL)FURAN-2-YL)METHYLENEAMINO)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "FGKMBUQUXMVGHM-YCPBAFNGSA-N", "inchi": "InChI=1S/C20H12Cl4N4O2S/c21-11-1-4-14(15(23)7-11)17-6-3-13(30-17)9-25-28-19(26-27-20(28)31)10-29-18-5-2-12(22)8-16(18)24/h1-9H,10H2,(H,27,31)/b25-9+", "smiles": "Clc1ccc(OCC2=NNC(=S)N2\\N=C\\c3oc(cc3)c4ccc(Cl)cc4Cl)c(Cl)c1"}, {"compound_id": 3211407, "pref_name": "2-METHYLPIPERAZINE", "inchikey": "JOMNTHCQHJPVAZ-UHFFFAOYNA-N", "inchi": "InChI=1S/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3/t5-/m1/s1", "smiles": "CC1CNCCN1"}, {"compound_id": 3245631, "pref_name": "P,P'-((3,3'-DICHLORO(1,1'-BIPHENYL)-4,4'-DIYL)BIS(AZO(2-ACETYL-1-OXOETHYLENE)IMINO))BIS(BENZENESULPHONIC) ACID, POTAS- SIUM SALT", "inchikey": "DTRZVOVIXBJGOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H26Cl2N6O10S2.K/c1-17(41)29(31(43)35-21-5-9-23(10-6-21)51(45,46)47)39-37-27-13-3-19(15-25(27)33)20-4-14-28(26(34)16-20)38-40-30(18(2)42)32(44)36-22-7-11-24(12-8-22)52(48,49)50;/h3-16,29-30H,1-2H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50);/q;+1", "smiles": "CC(=O)C(C(=O)NC1=CC=C(C=C1)S(=O)(=O)O)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=C(C=C4)S(=O)(=O)O)Cl)Cl.[K+]"}, {"compound_id": 3242169, "pref_name": "TRIS(TRIDECAN-1-YL) PHOSPHITE", "inchikey": "PEXOFOFLXOCMDX-UHFFFAOYSA-N", "inchi": "InChI=1/C39H81O3P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43(41-38-35-32-29-26-23-20-17-14-11-8-5-2)42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-39H2,1-3H3", "smiles": "O(P(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC)CCCCCCCCCCCCC"}, {"compound_id": 3443765, "pref_name": "2-(1-(2,5-DIMETHOXYPHENYL)ETHYLIDENE)-N-(2-PHENOXYPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "LCSHKEGMNRHIFL-PCLIKHOPSA-N", "inchi": "InChI=1S/C23H23N3O4/c1-16(19-15-18(28-2)13-14-21(19)29-3)25-26-23(27)24-20-11-7-8-12-22(20)30-17-9-5-4-6-10-17/h4-15H,1-3H3,(H2,24,26,27)/b25-16+", "smiles": "COc1ccc(OC)c(c1)\\C(=N\\NC(=O)Nc2ccccc2Oc3ccccc3)\\C"}, {"compound_id": 3437254, "pref_name": "1-(4-(6-(((6-FLUOROPYRIDIN-3-YL)METHYL)(METHYL)AMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZYL)PIPERIDIN-4-OL", "inchikey": "DFPMTKKUZCOGRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27FN6O/c1-30(16-19-4-7-23(26)27-14-19)25-9-8-24-28-15-22(32(24)29-25)20-5-2-18(3-6-20)17-31-12-10-21(33)11-13-31/h2-9,14-15,21,33H,10-13,16-17H2,1H3", "smiles": "CN(Cc1ccc(F)nc1)c2ccc3ncc(c4ccc(CN5CCC(O)CC5)cc4)n3n2"}, {"compound_id": 3228498, "pref_name": "1-(2-FUROYL)PIPERAZINE", "inchikey": "SADPINFEWFPMEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h1-2,7,10H,3-6H2", "smiles": "O=C(N1CC[NH2+]CC1)c1ccco1"}, {"compound_id": 3457911, "pref_name": "1-(1-BENZOFURAN-2-YL)-3-PHENYL-3-(PHENYL AMINO)PROPAN-1-ONE", "inchikey": "ZOYRTCRIAFMWIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO2/c25-21(23-15-18-11-7-8-14-22(18)26-23)16-20(17-9-3-1-4-10-17)24-19-12-5-2-6-13-19/h1-15,20,24H,16H2", "smiles": "O=C(CC(Nc1ccccc1)c2ccccc2)c3oc4ccccc4c3"}, {"compound_id": 2319421, "pref_name": "PERHEXILINE MALEATE", "inchikey": "JDZOTSLZMQDFLG-BTJKTKAUSA-N", "inchi": "InChI=1S/C19H35N.C4H4O4/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18;5-3(6)1-2-4(7)8/h16-20H,1-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3438991, "pref_name": "4-(4-(4-AMINOPHENYL)-6-O-TOLYL-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)BUTANENITRILE", "inchikey": "UVFZQVVFQOATHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4S/c1-15-6-2-3-7-18(15)20-14-19(16-8-10-17(23)11-9-16)24-21(25-20)26-13-5-4-12-22/h2-3,6-11,14,20H,4-5,13,23H2,1H3,(H,24,25)", "smiles": "Cc1ccccc1C2NC(=NC(=C2)c3ccc(N)cc3)SCCCC#N"}, {"compound_id": 3194257, "pref_name": "4-((3-AMINO-2-METHYLPHENYL)METHYL)BENZENE-1,3-DIAMINE", "inchikey": "HDQZYCGWMNCSNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3/c1-9-10(3-2-4-13(9)16)7-11-5-6-12(15)8-14(11)17/h2-6,8H,7,15-17H2,1H3", "smiles": "Cc1c(Cc2c(N)cc(N)cc2)cccc1N"}, {"compound_id": 3448664, "pref_name": "S-QUINOLIN-2-YLMETHYL-O,O'-DIETHYL PHOSPHORODITHIOATE", "inchikey": "GFZRAVDQCBNJMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18NO2PS2/c1-3-16-18(19,17-4-2)20-11-13-10-9-12-7-5-6-8-14(12)15-13/h5-10H,3-4,11H2,1-2H3", "smiles": "CCOP(=S)(OCC)SCc1ccc2ccccc2n1"}, {"compound_id": 3429633, "pref_name": "3-(4-BROMOBENZYL)-5-((2,4-DICHLOROTHIAZOL-5-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "UNTDAMZZHIILNF-YHYXMXQVSA-N", "inchi": "InChI=1S/C14H7BrCl2N2O2S2/c15-8-3-1-7(2-4-8)6-19-12(20)10(23-14(19)21)5-9-11(16)18-13(17)22-9/h1-5H,6H2/b10-5-", "smiles": "Clc1nc(Cl)c(\\C=C\\2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)s1"}, {"compound_id": 3432082, "pref_name": "3-(4-FLUOROPHENYL)-1-(5-METHYLFURAN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "TWJRBPVFXFCRNI-VMPITWQZSA-N", "inchi": "InChI=1S/C14H11FO2/c1-10-2-9-14(17-10)13(16)8-5-11-3-6-12(15)7-4-11/h2-9H,1H3/b8-5+", "smiles": "Cc1oc(cc1)C(=O)\\C=C\\c2ccc(F)cc2"}, {"compound_id": 3241619, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]BUTYL]-1-HYDROXY-4-[[[3-[[[4-HYDROXY-8-[[2-(METHYLSULFONYL)-4-NITROPHENYL]AZO]-1-NAPHTHALENYL]AMINO]SULFONYL]PHENYL]SULFONYL]AMINO]-", "inchikey": "HZPBCZNMTORVAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H58N6O12S3/c1-8-53(3,4)34-22-27-48(42(30-34)54(5,6)9-2)72-29-13-12-28-55-52(63)41-33-46(38-18-10-11-19-39(38)51(41)62)59-75(70,71)37-17-14-16-36(32-37)74(68,69)58-45-25-26-47(61)40-20-15-21-44(50(40)45)57-56-43-24-23-35(60(64)65)31-49(43)73(7,66)67/h10-11,14-27,30-33,56-57,59,62H,8-9,12-13,28-29H2,1-7H3,(H,55,63)/b58-45+", "smiles": "CCC(C)(C)c1cc(c(OCCCCNC(=O)c2c(O)c3ccccc3c(NS(=O)(=O)c3cc(ccc3)S(=O)(=O)N=C3C=CC(=O)c4c3c(NNc3c(cc(cc3)[N+](=O)[O-])S(=O)(=O)C)ccc4)c2)cc1)C(C)(C)CC"}, {"compound_id": 3454399, "pref_name": "2-METHOXY-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "CWBWZRTUSSENGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl6N3O/c1-16-4-14-2(5(7,8)9)13-3(15-4)6(10,11)12/h1H3", "smiles": "COc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3244656, "pref_name": "[D-LEU1]MC\u2010LHAR", "inchikey": "WZZBZIMDYIUNIJ-SGPOGQQTSA-N", "inchi": "InChI=1S/C53H82N10O12/c1-29(2)25-40-49(69)61-41(26-30(3)4)50(70)62-44(52(73)74)34(8)46(66)58-38(19-15-16-24-56-53(54)55)48(68)57-37(21-20-31(5)27-32(6)42(75-11)28-36-17-13-12-14-18-36)33(7)45(65)59-39(51(71)72)22-23-43(64)63(10)35(9)47(67)60-40/h12-14,17-18,20-21,27,29-30,32-34,37-42,44H,9,15-16,19,22-26,28H2,1-8,10-11H3,(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H,61,69)(H,62,70)(H,71,72)(H,73,74)(H4,54,55,56)/b21-20+,31-27+/t32-,33-,34-,37-,38-,39+,40+,41-,42-,44+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3213531, "pref_name": "BUTYL METHACRYLATE", "inchikey": "SOGAXMICEFXMKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3", "smiles": "CCCCOC(=O)C(C)=C"}, {"compound_id": 3257209, "pref_name": "N-(AMINOCARBONYL)BENZENESULPHONAMIDE", "inchikey": "GHDLZGOOOLEJKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O3S/c8-7(10)9-13(11,12)6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)", "smiles": "NC(=O)NS(=O)(=O)c1ccccc1"}, {"compound_id": 3229776, "pref_name": "2-PYRROLIDINOL, 1-NITROSO-", "inchikey": "KCYALJYRNPZWCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O2/c7-4-2-1-3-6(4)5-8/h4,7H,1-3H2", "smiles": "C1CC(N(C1)N=O)O"}, {"compound_id": 3201737, "pref_name": "CHLORMEQUAT", "inchikey": "JUZXDNPBRPUIOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1", "smiles": "C[N+](C)(C)CCCl"}, {"compound_id": 3435576, "pref_name": "N-(4-METHYLBENZOYL)-N'-[5-(4'-CHLOROPHENYL)-2-FUROYL]HYDRAZINE", "inchikey": "WRCOHAXFRCVGKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN2O3/c1-12-2-4-14(5-3-12)18(23)21-22-19(24)17-11-10-16(25-17)13-6-8-15(20)9-7-13/h2-11H,1H3,(H,21,23)(H,22,24)", "smiles": "Cc1ccc(cc1)C(=O)NNC(=O)c2oc(cc2)c3ccc(Cl)cc3"}, {"compound_id": 3208574, "pref_name": "NPEO4-SO4", "inchikey": "JYUQOKPBOVCAMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H40O8S/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)30-20-18-28-16-14-27-15-17-29-19-21-31-32(24,25)26/h10-13H,2-9,14-21H2,1H3,(H,24,25,26)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOc1ccc(cc1)CCCCCCCCC"}, {"compound_id": 3242918, "pref_name": "9,10-DIHYDRO-1,5-DIHYDROXY-4,8-DINITRO-9,10-DIOXOANTHRACENE-2,7-DISULPHONIC ACID", "inchikey": "YEIIKKSKTYPMQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H6N2O14S2/c17-4-2-5(31(25,26)27)11(16(23)24)9-8(4)13(19)7-3(15(21)22)1-6(32(28,29)30)12(18)10(7)14(9)20/h1-2,17-18H,(H,25,26,27)(H,28,29,30)", "smiles": "O=C1C2=C(O)C=C(C(=C2C(=O)C3=C(O)C(=CC(=C13)[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3237724, "pref_name": "3-AMINO-6-METHOXY-2-PYRIDONE HYDROCHLORIDE", "inchikey": "HGUZCDYIUAOJTA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8N2O2.ClH/c1-10-5-3-2-4(7)6(9)8-5;/h2-3H,7H2,1H3,(H,8,9);1H", "smiles": "Cl.O=C1NC(OC)=CC=C1N"}, {"compound_id": 3445609, "pref_name": "N3,N5-BIS(4-CHLOROPHENYL)-4-CINNAMYL-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE", "inchikey": "QUZMVYARZMYRTP-RMKNXTFCSA-N", "inchi": "InChI=1S/C30H27Cl2N3O2/c1-19-27(29(36)34-24-15-11-22(31)12-16-24)26(10-6-9-21-7-4-3-5-8-21)28(20(2)33-19)30(37)35-25-17-13-23(32)14-18-25/h3-9,11-18,26,33H,10H2,1-2H3,(H,34,36)(H,35,37)/b9-6+", "smiles": "CC1=C(C(C\\C=C\\c2ccccc2)C(=C(C)N1)C(=O)Nc3ccc(Cl)cc3)C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3212288, "pref_name": "N-DESMETHYLTOREMIFENE", "inchikey": "WKJKBQYEFAFHCY-IZHYLOQSSA-N", "inchi": "InChI=1S/C25H26ClNO/c1-27-18-19-28-23-14-12-22(13-15-23)25(21-10-6-3-7-11-21)24(16-17-26)20-8-4-2-5-9-20/h2-15,27H,16-19H2,1H3/b25-24-", "smiles": "CNCCOc1ccc(cc1)/C(=C(/CCCl)c1ccccc1)/c1ccccc1"}, {"compound_id": 3428446, "pref_name": "TERT-BUTYL 4'-((3-BUTYL-1-(2-CHLORO-5-(3-METHOXYPROPANAMIDO)PHENYL)-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "XUPVSGKRAWKIFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H39ClFN5O7S/c1-6-7-12-30-38-41(28-20-24(15-16-26(28)35)37-31(42)17-18-47-5)33(44)40(30)21-23-14-13-22(19-27(23)36)25-10-8-9-11-29(25)49(45,46)39-32(43)48-34(2,3)4/h8-11,13-16,19-20H,6-7,12,17-18,21H2,1-5H3,(H,37,42)(H,39,43)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CCOC)ccc4Cl"}, {"compound_id": 3194457, "pref_name": "UREA, N-(HEXAHYDRO-6-METHYL-2-OXO-4-PYRIMIDINYL)-", "inchikey": "CZAUMIGWDFREBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N4O2/c1-3-2-4(9-5(7)11)10-6(12)8-3/h3-4H,2H2,1H3,(H3,7,9,11)(H2,8,10,12)", "smiles": "CC1CC(NC(N)=O)NC(=O)N1"}, {"compound_id": 3440730, "pref_name": "METHYL 2-(2-((3-(2-HYDROXYPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "PDLAARBCVJBPAY-BSYVCWPDSA-N", "inchi": "InChI=1S/C21H21N3O5/c1-24-19(12-17(22-24)16-10-6-7-11-18(16)25)29-13-14-8-4-5-9-15(14)20(23-28-3)21(26)27-2/h4-12,25H,13H2,1-3H3/b23-20+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccccc3O"}, {"compound_id": 3433187, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(4-CHLORO-3-METHYLPHENOXY)ACETATE", "inchikey": "GGRDVZJJTXYSCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClO6P/c1-9-7-11(5-6-12(9)14)19-8-13(15)20-10(2)21(16,17-3)18-4/h5-7,10H,8H2,1-4H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1ccc(Cl)c(C)c1"}, {"compound_id": 3439157, "pref_name": "4-METHYL-7-(4-PHENYLAMINO-6-PIPERIDIN-1-YL-[1,3,5]TRIAZIN-2-YLOXY)-CHROMEN-2-ONE", "inchikey": "ZAWKSKUUNHQQEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N5O3/c1-16-14-21(30)32-20-15-18(10-11-19(16)20)31-24-27-22(25-17-8-4-2-5-9-17)26-23(28-24)29-12-6-3-7-13-29/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3,(H,25,26,27,28)", "smiles": "CC1=CC(=O)Oc2cc(Oc3nc(Nc4ccccc4)nc(n3)N5CCCCC5)ccc12"}, {"compound_id": 3250293, "pref_name": "C11 ALCOHOL, PREDOMINATELY LINEAR, 20 EO", "inchikey": "KTCFWUIQWMLEIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H104O21/c1-2-3-4-5-6-7-8-9-10-12-53-14-16-55-18-20-57-22-24-59-26-28-61-30-32-63-34-36-65-38-40-67-42-44-69-46-48-71-50-51-72-49-47-70-45-43-68-41-39-66-37-35-64-33-31-62-29-27-60-25-23-58-21-19-56-17-15-54-13-11-52/h52H,2-51H2,1H3", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3457450, "pref_name": "1-(4-METHYLPHENYL)-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)UREA", "inchikey": "OEJIZRABHCCJBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N7O2S/c1-14-4-6-16(7-5-14)27-22(31)28-17-8-9-19-18(11-17)21(26-13-25-19)33-23-30-29-20(32-23)15-3-2-10-24-12-15/h2-13H,1H3,(H2,27,28,31)", "smiles": "Cc1ccc(NC(=O)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2)cc1"}, {"compound_id": 3436526, "pref_name": "2-AMINO-6-CHLORO-3-[(2-HYDROXYETHYL)-HYDRAZONOMETHYL]CHROMEN-4-ONE", "inchikey": "KOMZWDAICZDXSJ-OMCISZLKSA-N", "inchi": "InChI=1S/C12H12ClN3O3/c13-7-1-2-10-8(5-7)11(18)9(12(14)19-10)6-16-15-3-4-17/h1-2,5-6,15,17H,3-4,14H2/b16-6+", "smiles": "NC1=C(\\C=N\\NCCO)C(=O)c2cc(Cl)ccc2O1"}, {"compound_id": 3237442, "pref_name": "APALCILLIN", "inchikey": "XMQVYNAURODYCQ-YSDJCIHPSA-N", "inchi": "InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17?,19+,23-/m1/s1", "smiles": "CC1(C)S[C@@H]2C(NC(=O)[C@H](NC(=O)c3c[nH]c4cccnc4c3=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O"}, {"compound_id": 3237485, "pref_name": "NICOTINE MET 16-355", "inchikey": "ZDJQWQYFPHDBKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN2O7/c1-19(17,7-3-5-9(19)8-4-2-6-18-14(8)23)15-12(22)10(20)11(21)13(26-15)16(24)25/h2,4,6,9-13,15,20-22H,3,5,7H2,1H3,(H,18,23)(H,24,25)", "smiles": "N1(C3C(C(C(C(O3)C(O)=O)O)O)O)(C(c2c(O)nccc2)CCC1)(Cl)C"}, {"compound_id": 3434229, "pref_name": "ISOABIENOL", "inchikey": "JTWQQJDENGGSBJ-KVPLUYHFSA-N", "inchi": "InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20+/m0/s1", "smiles": "CC1(C)CCC[C@]2(C)[C@@H](CCC(=C)C=C)[C@](C)(O)CC[C@@H]12"}, {"compound_id": 3431650, "pref_name": "TRIMETHYLAPIGENIN", "inchikey": "ZXJJBDHPUHUUHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3", "smiles": "COc1ccc(cc1)C2=CC(=O)c3c(OC)cc(OC)cc3O2"}, {"compound_id": 3262086, "pref_name": "ZINEB", "inchikey": "AWYFNIZYMPNGAI-UHFFFAOYSA-L", "inchi": "InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)/p-2", "smiles": "[S-]C(=S)NCCNC([S-])=S"}, {"compound_id": 3426863, "pref_name": "FARNESOL", "inchikey": "CRDAMVZIKSXKFV-YFVJMOTDSA-N", "inchi": "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+", "smiles": "CC(=CCC\\C(=C\\CC\\C(=C\\CO)\\C)\\C)C"}, {"compound_id": 3449861, "pref_name": "(-)-(S)-ETHYL 2-(3-(1-PHENYLETHYL)UREIDO)BENZOATE ", "inchikey": "VHZKKDNPXXLQQW-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-3-23-17(21)15-11-7-8-12-16(15)20-18(22)19-13(2)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H2,19,20,22)/t13-/m0/s1", "smiles": "CCOC(=O)c1ccccc1NC(=O)N[C@@H](C)c2ccccc2"}, {"compound_id": 3202022, "pref_name": "PYRIDINE, 1-OXIDE", "inchikey": "ILVXOBCQQYKLDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H", "smiles": "[O-][n+]1ccccc1"}, {"compound_id": 3225753, "pref_name": "AZIPROTRYNE", "inchikey": "AFIIBUOYKYSPKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12)", "smiles": "CSc1nc(NC(C)C)nc(N=[N+]=[N-])n1"}, {"compound_id": 3200061, "pref_name": "1,8-I-AEDANS", "inchikey": "ZDIHEEHLFMMPKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15IN2O4S/c15-9-13(18)17-8-7-16-11-5-1-3-10-4-2-6-12(14(10)11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)", "smiles": "OS(=O)(=O)c1cccc2c1c(NCCNC(=O)CI)ccc2"}, {"compound_id": 3206913, "pref_name": "DULCIN", "inchikey": "GGLIEWRLXDLBBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)", "smiles": "CCOc1ccc(NC(=O)N)cc1"}, {"compound_id": 3450444, "pref_name": "2-((4-FLUOROPHENOXY)METHYL)-6-METHYL-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "ZIXNXLRWPYURQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12FNO3/c1-10-2-7-14-13(8-10)16(19)21-15(18-14)9-20-12-5-3-11(17)4-6-12/h2-8H,9H2,1H3", "smiles": "Cc1ccc2N=C(COc3ccc(F)cc3)OC(=O)c2c1"}, {"compound_id": 3203133, "pref_name": "HEPTYL ACETOACETATE", "inchikey": "YAVJSVDUZGIQPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O3/c1-3-4-5-6-7-8-14-11(13)9-10(2)12/h3-9H2,1-2H3", "smiles": "CCCCCCCOC(=O)CC(=O)C"}, {"compound_id": 3230978, "pref_name": "1,5-DIHYDROXY-1,5-PENTANEDISULFONIC ACID, DISODIUM SALT", "inchikey": "YGZZDQOCTFVBFC-UHFFFAOYNA-L", "inchi": "InChI=1S/C5H12O8S2/c6-4(14(8,9)10)2-1-3-5(7)15(11,12)13/h4-7H,1-3H2,(H,8,9,10)(H,11,12,13)/t4-,5+", "smiles": "O[C@@H](CCC[C@@H](O)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3197080, "pref_name": "DI C16 ESTERQUATS", "inchikey": "PZBBVCMZTCUAIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H80NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(44)46-37-33-41(31-35-42,32-36-43)34-38-47-40(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-43H,3-38H2,1-2H3/q+1", "smiles": "OCC[N+](CCOC(CCCCCCCCCCCCCCC)=O)(CCOC(CCCCCCCCCCCCCCC)=O)CCO"}, {"compound_id": 3430353, "pref_name": "2-(4-(METHYLSULFONYL)PHENYL)-6-(THIOPHEN-2-YLMETHYLAMINO)PYRIMIDIN-4-OL ", "inchikey": "KKJOEUUEBZMISE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O3S2/c1-24(21,22)13-6-4-11(5-7-13)16-18-14(9-15(20)19-16)17-10-12-3-2-8-23-12/h2-9H,10H2,1H3,(H2,17,18,19,20)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(O)cc(NCc3cccs3)n2"}, {"compound_id": 2322256, "pref_name": "TERFENADINE", "inchikey": "GUGOEEXESWIERI-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3", "smiles": "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1"}, {"compound_id": 3429068, "pref_name": "(E)-1-(4-FLUOROSTYRYL)-3,5-DIMETHOXYBENZENE ", "inchikey": "BXIQOACOSDGVBH-ONEGZZNKSA-N", "inchi": "InChI=1S/C16H15FO2/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11H,1-2H3/b4-3+", "smiles": "COc1cc(OC)cc(\\C=C\\c2ccc(F)cc2)c1"}, {"compound_id": 3232005, "pref_name": "DIHEXYL (2E)-2-BUTENEDIOATE", "inchikey": "QMCVOSQFZZCSLN-VAWYXSNFSA-N", "inchi": "InChI=1/C16H28O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3", "smiles": "CCCCCCOC(=O)C=CC(=O)OCCCCCC"}, {"compound_id": 3447128, "pref_name": "RS-TRANS-4-CHLORO-N-(3-CYANOBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "YZKMLLBUKFSFEQ-BQYQJAHWSA-N", "inchi": "InChI=1S/C17H21ClN2O/c1-13(2)11-20(17(21)8-7-14(3)18)12-16-6-4-5-15(9-16)10-19/h4-9,13-14H,11-12H2,1-3H3/b8-7+", "smiles": "CC(C)CN(Cc1cccc(c1)C#N)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3260265, "pref_name": "NONADECAFLUORO-9-IODONONANE", "inchikey": "YYCFEDCTRHSPLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F19I/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)29", "smiles": "FC(I)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3211477, "pref_name": "2,2-DIETHOXYACETOPHENONE", "inchikey": "PIZHFBODNLEQBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3", "smiles": "CCOC(OCC)C(=O)c1ccccc1"}, {"compound_id": 3208391, "pref_name": "BENZYLBIS(2-HYDROXYETHYL)OLEYLAMMONIUM CHLORIDE", "inchikey": "KNEOMQOZDMYOSK-KVVVOXFISA-M", "inchi": "InChI=1/C29H52NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(24-26-31,25-27-32)28-29-21-18-17-19-22-29;/h9-10,17-19,21-22,31-32H,2-8,11-16,20,23-28H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](CC=1C=CC=CC1)(CCO)CCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3244049, "pref_name": "METHANETHIOIC ACID, S-(2-FURANYLMETHYL) ESTER", "inchikey": "GFAOAYJTEVHTLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2S/c7-5-9-4-6-2-1-3-8-6/h1-3,5H,4H2", "smiles": "O=CSCc1ccco1"}, {"compound_id": 3197260, "pref_name": "BENZYLDIDECYLMETHYLAMMONIUM CHLORIDE", "inchikey": "MQWVSQIVACGLLU-UHFFFAOYSA-M", "inchi": "InChI=1/C28H52N.ClH/c1-4-6-8-10-12-14-16-21-25-29(3,27-28-23-19-18-20-24-28)26-22-17-15-13-11-9-7-5-2;/h18-20,23-24H,4-17,21-22,25-27H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+](C)(CCCCCCCCCC)CCCCCCCCCC"}, {"compound_id": 3231317, "pref_name": 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"InChI=1S/C15H13ClN4O2S.ClH/c16-14-2-1-12(8-18-14)9-19-5-4-17-15(19)13(20(21)22)7-11-3-6-23-10-11;/h1-3,6-8,10H,4-5,9H2;1H/b13-7-;", "smiles": "Cl.[O-][N+](=O)\\C(=C/c1ccsc1)\\C2=NCCN2Cc3ccc(Cl)nc3"}, {"compound_id": 3459647, "pref_name": "11-METHYL-12(H)-QUINO[3,4-B][1,4]BENZOTHIAZINE", "inchikey": "YQCOZHBLPBHWJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2S/c1-10-5-4-8-13-15(10)18-16-11-6-2-3-7-12(11)17-9-14(16)19-13/h2-9,18H,1H3", "smiles": "Cc1cccc2Sc3cnc4ccccc4c3Nc12"}, {"compound_id": 3449920, "pref_name": "RAC-(E)-2-METHOXY-N-METHYL-2-(2-((1-PHENYLETHYLIDENEAMINOOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "CTFUQWVCYRJCMX-KGENOOAVSA-N", "inchi": "InChI=1S/C19H22N2O3/c1-14(15-9-5-4-6-10-15)21-24-13-16-11-7-8-12-17(16)18(23-3)19(22)20-2/h4-12,18H,13H2,1-3H3,(H,20,22)/b21-14+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccccc2"}, {"compound_id": 3226000, "pref_name": "4-(BUTAN-2-YL)PHENOL", "inchikey": "ZUTYZAFDFLLILI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3", "smiles": "CCC(C)c1ccc(O)cc1"}, {"compound_id": 3239167, "pref_name": "BENZYL L-ORNITHINE DI(4-TOLUENESULPHONATE)", "inchikey": "IUNSCWXAJURFKJ-IDMXKUIJSA-N", "inchi": "InChI=1S/C12H18N2O2/c13-8-4-7-11(14)12(15)16-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,13-14H2/t11-/m0/s1", "smiles": "Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.NCCCC(N)C(=O)OCc1ccccc1"}, {"compound_id": 3444164, "pref_name": "(Z)-4-(1-(PYRIDIN-4-YLIMINO)ETHYL)PHENOL", "inchikey": "NYTOVBWAGZWZSD-GDNBJRDFSA-N", "inchi": "InChI=1S/C13H12N2O/c1-10(11-2-4-13(16)5-3-11)15-12-6-8-14-9-7-12/h2-9,16H,1H3/b15-10-", "smiles": "C\\C(=N\\c1ccncc1)\\c2ccc(O)cc2"}, {"compound_id": 3244007, "pref_name": "BENZENEMETHANAMINE, ?-METHYL-N-(PHENYLMETHYL)-, (?S)-", "inchikey": "UHABCGJJMSQRRP-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H23N/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14/h3,6-7,10-11,13-14,16H,2,4-5,8-9,12H2,1H3/t13-/m0/s1", "smiles": "C[C@H]([NH2+]CC1CCCCC1)c2ccccc2"}, {"compound_id": 3262162, "pref_name": "3-CHLORO-2-NITROANILINE", "inchikey": "YADOEPHJIBKBCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H,8H2", "smiles": "Nc1c(c(Cl)ccc1)[N+](=O)[O-]"}, {"compound_id": 3207370, "pref_name": "TETRASODIUM 4-AMINO-5-HYDROXY-6-[(1-SULPHONATO-2-NAPHTHYL)AZO]-3-[[4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "JTJYLXJWOIPCOC-UHFFFAOYSA-J", "inchi": "InChI=1/C28H23N5O16S5.4Na/c29-24-23-16(13-21(51(37,38)39)25(24)32-30-17-6-8-18(9-7-17)50(35,36)12-11-49-54(46,47)48)14-22(52(40,41)42)26(27(23)34)33-31-20-10-5-15-3-1-2-4-19(15)28(20)53(43,44)45;;;;/h1-10,13-14,34H,11-12,29H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC=4C=CC=5C=CC=CC5C4S(=O)(=O)[O-])=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1"}, {"compound_id": 3203656, "pref_name": "3-[3-(4-CHLOROPHENYL)-1-(5-CHLORO-2-THIENYL)-3-OXOPROPYL]-4-HYDROXY-2-BENZOPYRONE", "inchikey": "NXXFFWWNTNSJQP-UHFFFAOYSA-N", "inchi": "InChI=1/C22H14Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15,26H,11H2", "smiles": "O=C1OC=2C=CC=CC2C(O)=C1C(C=3SC(Cl)=CC3)CC(=O)C4=CC=C(Cl)C=C4"}, {"compound_id": 3237160, "pref_name": "VINCAMAJINE", "inchikey": "DOUQNGAJTIRQPP-YXTOGGOUSA-N", "smiles": "C/C=C1/CN2[C@H]3C[C@@H]1C4([C@@H]2C[C@@]5([C@@H]3N(C6=CC=CC=C65)C)C4O)C(=O)OC"}, {"compound_id": 3437777, "pref_name": "5-BENZYLIDENE-2-(4-NITROPHENYLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "VRRIXXXABURBBF-UVTDQMKNSA-N", "inchi": "InChI=1S/C16H11N3O3S/c20-15-14(10-11-4-2-1-3-5-11)23-16(18-15)17-12-6-8-13(9-7-12)19(21)22/h1-10H,(H,17,18,20)/b14-10-", "smiles": "[O-][N+](=O)c1ccc(cc1)\\N=C\\2/NC(=O)\\C(=C\\c3ccccc3)\\S2"}, {"compound_id": 3456072, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-(O-TOLYLOXY)PHENYL)ACETAMIDE", "inchikey": "XIJVVSCVKLFFAV-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-12-8-4-6-10-14(12)22-15-11-7-5-9-13(15)16(19-21-3)17(20)18-2/h4-11H,1-3H3,(H,18,20)/b19-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccccc2C"}, {"compound_id": 3231658, "pref_name": "[2-(BENZYLOXY)-2-OXOETHYL](4-PHENYLBUTYL)PHOSPHINIC ACID", "inchikey": "GVDMCYBWLREELG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23O4P/c20-19(23-15-18-12-5-2-6-13-18)16-24(21,22)14-8-7-11-17-9-3-1-4-10-17/h1-6,9-10,12-13H,7-8,11,14-16H2,(H,21,22)", "smiles": "OP(=O)(CCCCc1ccccc1)CC(=O)OCc1ccccc1"}, {"compound_id": 3219390, "pref_name": "8-HYDROXYEFAVIRENZ", "inchikey": "OOVOMPCQLMFEDT-ZDUSSCGKSA-N", "inchi": "InChI=1S/C14H9ClF3NO3/c15-8-5-9-11(10(20)6-8)19-12(21)22-13(9,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m0/s1", "smiles": "C1CC1C#C[C@]1(c2cc(cc(c2N=C(O)O1)O)Cl)C(F)(F)F"}, {"compound_id": 3200797, "pref_name": "2-[4-(1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)PHENYL]PROPIONIC ACID", "inchikey": "ACRMAHMDLNNSNK-UHFFFAOYSA-N", "inchi": "InChI=1/C17H13NO4/c1-10(17(21)22)11-6-8-12(9-7-11)18-15(19)13-4-2-3-5-14(13)16(18)20/h2-10H,1H3,(H,21,22)", "smiles": "O=C(O)C(C1=CC=C(C=C1)N2C(=O)C=3C=CC=CC3C2=O)C"}, {"compound_id": 3203055, "pref_name": "DL-1-(5-CHLORO-2-(METHYLAMINO)PHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE", "inchikey": "XRUIERQCHYNNEP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17ClN2/c1-18-15-7-6-12(17)10-14(15)16-13-5-3-2-4-11(13)8-9-19-16/h2-7,10,16,18-19H,8-9H2,1H3", "smiles": "ClC1=CC=C(NC)C(=C1)C2NCCC=3C=CC=CC32"}, {"compound_id": 3432699, "pref_name": "ELLAGIC ACID 4-O-XYLOPYRANOSIDE", "inchikey": "KNURQRIPZJJYQO-PJIMMEPBSA-N", "inchi": "InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14-,19+/m1/s1", "smiles": "O[C@@H]1CO[C@@H](Oc2cc3C(=O)Oc4c(O)c(O)cc5C(=O)Oc(c2O)c3c45)[C@H](O)[C@H]1O"}, {"compound_id": 3211682, "pref_name": "RAMOPLANIN", "inchikey": "FSBZBQUUCNYWOK-YIOPJBSBSA-N", "inchi": 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"smiles": "CCC/C=CC=C/C(=O)N[C@@H](CC(N)=O)C(=O)NC(CC(N)=O)C(=O)N[C@H](C1CCC(O)CC1)C(=O)N[C@H](CCCN)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](C2CCC(O)CC2)C(=O)N[C@H](C3CCC(O)CC3)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](CCCN)C(=O)NC(C5CCC(O)CC5)C(=O)N[C@@H]([C@H](C)O)C(=O)NC(C6CCC(O)CC6)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)NC(C7CCC(O)C(Cl)C7)C(O)=O"}, {"compound_id": 3453599, "pref_name": "(Z)-2,4,6-TRIFLUORO-N-(OXAZOLIDIN-2-YLIDENE)ANILINE", "inchikey": "DQMMCIMIXHHCEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7F3N2O/c10-5-3-6(11)8(7(12)4-5)14-9-13-1-2-15-9/h3-4H,1-2H2,(H,13,14)", "smiles": "Fc1cc(F)c(\\N=C/2\\NCCO2)c(F)c1"}, {"compound_id": 3459567, "pref_name": "2-(2,4-DINITROPHENYL)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "PNCWXJDXSBUSCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H9N3O6/c22-17-12-5-1-3-10-4-2-6-13(16(10)12)18(23)19(17)14-8-7-11(20(24)25)9-15(14)21(26)27/h1-9H", "smiles": "[O-][N+](=O)c1ccc(N2C(=O)c3cccc4cccc(C2=O)c34)c(c1)[N+](=O)[O-]"}, {"compound_id": 3205917, "pref_name": "N,N'-ETHYLENEDI-P-TOLUIDINE", "inchikey": "CSFJHJLPCWAQHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-13-3-7-15(8-4-13)17-11-12-18-16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3", "smiles": "Cc1ccc(NCCNc2ccc(C)cc2)cc1"}, {"compound_id": 3212373, "pref_name": "DEDITONIUM BROMIDE", "inchikey": "HDFVMCZXNURVCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H66N2O2/c1-31(2)35-21-19-33(5)29-37(35)41-27-25-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)26-28-42-38-30-34(6)20-22-36(38)32(3)4/h19-22,29-32H,11-18,23-28H2,1-10H3/q+2", "smiles": "[Br-].[Br-].CC(C)c1ccc(C)cc1OCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCOc2cc(C)ccc2C(C)C"}, {"compound_id": 3441112, "pref_name": "KARBUTILATE", "inchikey": "OWNAXTAAAQTBSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O3/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19)", "smiles": "CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1"}, {"compound_id": 3252156, "pref_name": "2-ACRYLAMIDO-2-METHYLPROPANESULFONIC ACID, LITHIUM SALT", "inchikey": "NEKSMZUJCUEYAR-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H13NO4S.Li/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;+1/p-1", "smiles": "[Li+].CC(C)(CS(=O)(=O)[O-])NC(=O)C=C"}, {"compound_id": 3197507, "pref_name": "METHIDATHION", "inchikey": "MEBQXILRKZHVCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3", "smiles": "COc1nn(CSP(=S)(OC)OC)c(=O)s1"}, {"compound_id": 3225429, "pref_name": "ETHYL 4-AMINO-3-BROMO-5-NITROBENZOATE", "inchikey": "QANVLXVFIRTXFG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9BrN2O4/c1-2-16-9(13)5-3-6(10)8(11)7(4-5)12(14)15/h3-4H,2,11H2,1H3", "smiles": "O=C(OCC)C1=CC(Br)=C(N)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3429354, "pref_name": "2-{4-[4-(4-CHLOROPHENYL)-2-METHYLTHIAZOL-5-YLMETHOXY]PHENYL}-1-CYCLOHEXYL-1H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "WKAAZXFCGYJAJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28ClN3O3S/c1-19-33-29(20-7-12-23(32)13-8-20)28(39-19)18-38-25-14-9-21(10-15-25)30-34-26-17-22(31(36)37)11-16-27(26)35(30)24-5-3-2-4-6-24/h7-17,24H,2-6,18H2,1H3,(H,36,37)", "smiles": "Cc1nc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)s1)c6ccc(Cl)cc6"}, {"compound_id": 3212988, "pref_name": "PENTAETHYLENE GLYCOL", "inchikey": "JLFNLZLINWHATN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2", "smiles": "OCCOCCOCCOCCOCCO"}, {"compound_id": 3454463, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-HYDROXY-3,3-DIMETHYLBUTANAMIDE", "inchikey": "ZHERLGLFFRKJMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20ClNO2/c1-9(10-5-7-11(15)8-6-10)16-13(18)12(17)14(2,3)4/h5-9,12,17H,1-4H3,(H,16,18)", "smiles": "CC(NC(=O)C(O)C(C)(C)C)c1ccc(Cl)cc1"}, {"compound_id": 3210831, "pref_name": "CHLORODIPHENYLARSINE", "inchikey": "YHHKGKCOLGRKKB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10AsCl/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "Cl[As](c1ccccc1)c2ccccc2"}, {"compound_id": 3249777, "pref_name": "FRAXIN", "inchikey": "CRSFLLTWRCYNNX-QBNNUVSCSA-N", "inchi": "InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12-,13-,16+/m1/s1", "smiles": "COc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2oc(=O)ccc2c1"}, {"compound_id": 3222810, "pref_name": "SODIUM A-[(3-METHOXY-1-METHYL-3-OXO-1-PROPENYL)AMINO]CYCLOHEXA-1,4-DIENE-1-ACETATE", "inchikey": "XWVDGMIXJIIFTO-UHFFFAOYSA-M", "inchi": "InChI=1/C13H17NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17);/q;+1/p-1", "smiles": "[Na+].COC(=O)C=C(C)NC(C([O-])=O)C=1CC=C/CC=1"}, {"compound_id": 3219619, "pref_name": "4,5-DIHYDRODROSPIRENONE", "inchikey": "QRLGYRXUXCWMCE-AAQOLUSRSA-N", "inchi": "InChI=1S/C24H34O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h12-18,20-21,25H,3-11H2,1-2H3/t12?,13-,14+,15-,16?,17?,18+,20?,21?,22-,23+,24?/m1/s1", "smiles": "C[C@@]12CCC(CC2[C@@H]2C[C@@H]2C2C1CC[C@@]1(C)C2[C@@H]2C[C@@H]2C21CCC(=O)O2)O"}, {"compound_id": 3204120, "pref_name": "PENTAMETHYLENE DIISOCYANATE", "inchikey": "DFPJRUKWEPYFJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2/c10-6-8-4-2-1-3-5-9-7-11/h1-5H2", "smiles": "C(CCN=C=O)CCN=C=O"}, {"compound_id": 3257249, "pref_name": "2-HYDROXY-4-METHYLBENZENESULPHONIC ACID", "inchikey": "GCFPFWRHYINTRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O4S/c1-5-2-3-7(6(8)4-5)12(9,10)11/h2-4,8H,1H3,(H,9,10,11)", "smiles": "Cc1cc(O)c(cc1)S(=O)(=O)O"}, {"compound_id": 3261818, "pref_name": "3-METHOXY-4-[(TETRAHYDRO-2H-PYRAN-2-YL)OXY]BENZALDEHYDE", "inchikey": "LLTXNXRCBBBYKB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O4/c1-15-12-8-10(9-14)5-6-11(12)17-13-4-2-3-7-16-13/h5-6,8-9,13H,2-4,7H2,1H3", "smiles": "O=CC1=CC=C(OC2OCCCC2)C(OC)=C1"}, {"compound_id": 3245833, "pref_name": "4-[(4-ANILINOPHENYL)DIAZENYL]BENZENE-1-SULFONIC ACID", "inchikey": "LXEMVZAXEIKMOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O3S/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H,(H,22,23,24)/b21-20+", "smiles": "[O-]S(=O)(=O)c1ccc(cc1)N=Nc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3230104, "pref_name": "GLUCOSE 6-(CALCIUM PHOSPHATE)", "inchikey": "BKIJLUBQMDRPKY-UHFFFAOYSA-L", "inchi": "InChI=1/C6H13O9P.Ca/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;/h2-10H,1H2,(H2,11,12,13);/q;+2/p-2/rC6H11CaO9P/c8-3-2(1-13-17(12)15-7-16-17)14-6(11)5(10)4(3)9/h2-6,8-11H,1H2", "smiles": "OC1OC(COP2(=O)O[Ca]O2)C(O)C(O)C1O"}, {"compound_id": 3446560, "pref_name": "N-(3-AZIDO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "CRXSGNJUUKMYJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4ClF6N7O4/c14-6-1-4(12(15,16)17)3-22-11(6)23-9-7(26(28)29)2-5(13(18,19)20)8(24-25-21)10(9)27(30)31/h1-3H,(H,22,23)", "smiles": "[O-][N+](=O)c1cc(c(N=[N+]=[N-])c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3260194, "pref_name": "PHENYL 3-AMINO-4-METHYLBENZOATE", "inchikey": "FLDBLKUKZWISKY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13NO2/c1-10-7-8-11(9-13(10)15)14(16)17-12-5-3-2-4-6-12/h2-9H,15H2,1H3", "smiles": "O=C(OC=1C=CC=CC1)C2=CC=C(C(N)=C2)C"}, {"compound_id": 2127009, "pref_name": "INDACATEROL ACETATE", "inchikey": "HZHXFIDENGBQFQ-FTBISJDPSA-N", "inchi": "InChI=1S/C24H28N2O3.C2H4O2/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24;1-2(3)4/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);1H3,(H,3,4)/t22-;/m0./s1", "smiles": "CC(=O)O.CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2"}, {"compound_id": 3194477, "pref_name": "CHOLEST-5-EN-3\u00df-YL P-ETHOXYBENZOATE", "inchikey": "GWKCVFRJJDJPRJ-SLLVFYDOSA-N", "inchi": "InChI=1/C36H54O3/c1-7-38-28-14-11-26(12-15-28)34(37)39-29-19-21-35(5)27(23-29)13-16-30-32-18-17-31(25(4)10-8-9-24(2)3)36(32,6)22-20-33(30)35/h11-15,24-25,29-33H,7-10,16-23H2,1-6H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C5=CC=C(OCC)C=C5"}, {"compound_id": 3456719, "pref_name": "4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBOXYLICACID", "inchikey": "KVDSAJMOOQXIDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO4S/c1-7-14-11(12(19-7)13(15)16)8-4-5-9(17-2)10(6-8)18-3/h4-6H,1-3H3,(H,15,16)", "smiles": "COc1ccc(cc1OC)c2nc(C)sc2C(=O)O"}, {"compound_id": 3445000, "pref_name": "(E)-3,4-DIBROMO-1-(4-(3-(2-HYDROXYPHENYL)ACRYLOYL)PHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "WSZGNHDBIHPPBI-JXMROGBWSA-N", "inchi": "InChI=1S/C19H11Br2NO4/c20-16-17(21)19(26)22(18(16)25)13-8-5-12(6-9-13)15(24)10-7-11-3-1-2-4-14(11)23/h1-10,23H/b10-7+", "smiles": "Oc1ccccc1\\C=C\\C(=O)c2ccc(cc2)N3C(=O)C(=C(Br)C3=O)Br"}, {"compound_id": 3254848, "pref_name": "TRIS(O-METHOXYPHENYL)PHOSPHINE", "inchikey": "IIOSDXGZLBPOHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21O3P/c1-22-16-10-4-7-13-19(16)25(20-14-8-5-11-17(20)23-2)21-15-9-6-12-18(21)24-3/h4-15H,1-3H3", "smiles": "COc1c(cccc1)P(c1c(OC)cccc1)c1c(OC)cccc1"}, {"compound_id": 3213134, "pref_name": "2-METHYL-1-(2-NAPHTHYL)-3-PIPERIDINOPROPAN-1-ONE HYDROCHLORIDE", "inchikey": "UFGYYQGRGRHAJE-UHFFFAOYSA-N", "inchi": "InChI=1/C19H23NO.ClH/c1-15(14-20-11-5-2-6-12-20)19(21)18-10-9-16-7-3-4-8-17(16)13-18;/h3-4,7-10,13,15H,2,5-6,11-12,14H2,1H3;1H", "smiles": "Cl.O=C(C=1C=CC=2C=CC=CC2C1)C(C)CN3CCCCC3"}, {"compound_id": 2319404, "pref_name": "ITACITINIB ADIPATE", "inchikey": "CEGWJIQFBNFMHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23F4N9O.C6H10O4/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21;7-5(8)3-1-2-4-6(9)10/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35);1-4H2,(H,7,8)(H,9,10)", "smiles": "N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.O=C(O)CCCCC(=O)O"}, {"compound_id": 2320303, "pref_name": "BAMOCAFTOR", "inchikey": "IGEOJNMYRZUKIK-IBGZPJMESA-N", "inchi": "InChI=1S/C28H32F3N5O4S/c1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31/h4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37)/t19-/m0/s1", "smiles": "C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1"}, {"compound_id": 3444960, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[3-[N-(THIAZOLE-2-YL)-N-(4-AMINOBENZENESULFONYL)]AMINO]PROPYLPIPERAZINE", "inchikey": "LKXYQODLIOJNJJ-MUUNZHRXSA-N", "inchi": "InChI=1S/C29H32ClN5O2S2/c30-25-9-7-24(8-10-25)28(23-5-2-1-3-6-23)34-20-18-33(19-21-34)16-4-17-35(29-32-15-22-38-29)39(36,37)27-13-11-26(31)12-14-27/h1-3,5-15,22,28H,4,16-21,31H2/t28-/m1/s1", "smiles": "Nc1ccc(cc1)S(=O)(=O)N(CCCN2CCN(CC2)[C@H](c3ccccc3)c4ccc(Cl)cc4)c5nccs5"}, {"compound_id": 2122986, "pref_name": "AMLEXANOX", "inchikey": "SGRYPYWGNKJSDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)", "smiles": "CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1"}, {"compound_id": 3216406, "pref_name": "[[(6-AMINOHEXYL)AMINO]METHYL]PHENOL", "inchikey": "NZCBLUIHFQLYIG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22N2O/c14-9-5-1-2-6-10-15-11-12-7-3-4-8-13(12)16/h3-4,7-8,15-16H,1-2,5-6,9-11,14H2", "smiles": "OC=1C=CC=CC1CNCCCCCCN"}, {"compound_id": 2319338, "pref_name": "PENTYLENETETRAZOL", "inchikey": "CWRVKFFCRWGWCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2", "smiles": "C1CCc2nnnn2CC1"}, {"compound_id": 3459410, "pref_name": "N2-(2,4-DIMETHYLQUINOLIN-6-YL)-N4,N4-DIETHYL-N6-(PYRIDIN-4-YL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "DHBYRFZICLEELZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N8/c1-5-31(6-2)23-29-21(26-17-9-11-24-12-10-17)28-22(30-23)27-18-7-8-20-19(14-18)15(3)13-16(4)25-20/h7-14H,5-6H2,1-4H3,(H2,24,26,27,28,29,30)", "smiles": "CCN(CC)c1nc(Nc2ccncc2)nc(Nc3ccc4nc(C)cc(C)c4c3)n1"}, {"compound_id": 3451300, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "YGMRPERUAJSQBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H43N7O2/c1-21-14-22(2)18-38(17-21)31-35-30(36-32(37-31)39-19-23(3)15-24(4)20-39)25-6-8-26(9-7-25)33-16-29(40)34-27-10-12-28(41-5)13-11-27/h6-13,21-24,33H,14-20H2,1-5H3,(H,34,40)", "smiles": "COc1ccc(NC(=O)CNc2ccc(cc2)c3nc(nc(n3)N4CC(C)CC(C)C4)N5CC(C)CC(C)C5)cc1"}, {"compound_id": 3436394, "pref_name": "N-(5,5-DIMETHYL-2-OXO-2LAMBDA*5*-[1,3,2]DIAZAPHOSPHINAN-2-YL)-3-NITRO-BENZAMIDE", "inchikey": "MNPXGXZMXKQSFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N4O4P/c1-12(2)7-13-21(20,14-8-12)15-11(17)9-4-3-5-10(6-9)16(18)19/h3-6H,7-8H2,1-2H3,(H3,13,14,15,17,20)", "smiles": "CC1(C)CNP(=O)(NC(=O)c2cccc(c2)[N+](=O)[O-])NC1"}, {"compound_id": 3202951, "pref_name": "4,5,6,7-TETRABROMO-3',3''-DISULFOPHENOLPHTHALEIN", "inchikey": "OHTXTCNTQJFRIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)", "smiles": "Oc1ccc(cc1S(=O)(=O)[O-])C1(OC(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1cc(c(O)cc1)S(=O)(=O)[O-]"}, {"compound_id": 3221224, "pref_name": "N-(2-BENZOYLPHENYL)-2-BROMOACETAMIDE", "inchikey": "HZQDHBGMMKYQDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12BrNO2/c16-10-14(18)17-13-9-5-4-8-12(13)15(19)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)", "smiles": "BrCC(=O)Nc1c(cccc1)C(=O)c1ccccc1"}, {"compound_id": 3198523, "pref_name": "3,6,9,12,15,18,21,24,27-NONAOXAHENTETRACONTAN-1-OL", "inchikey": "UOALIJJTQGHCBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-34-17-19-36-21-23-38-25-27-40-29-31-42-32-30-41-28-26-39-24-22-37-20-18-35-16-14-33/h33H,2-32H2,1H3", "smiles": "CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3241342, "pref_name": "2,2-DIETHYLBUTANAL", "inchikey": "BVNYROHOUZCIEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-4-8(5-2,6-3)7-9/h7H,4-6H2,1-3H3", "smiles": "CCC(CC)(CC)C=O"}, {"compound_id": 3238284, "pref_name": "3,7-BIS(DIMETHYLAMINO)-1,9-DIMETHYLPHENOTHIAZIN-5-IUM CHLORIDE", "inchikey": "JRMSLDWZFJZLAS-UHFFFAOYSA-M", "inchi": "InChI=1/C18H22N3S.ClH/c1-11-7-13(20(3)4)9-15-17(11)19-18-12(2)8-14(21(5)6)10-16(18)22-15;/h7-10H,1-6H3;1H/q+1;/p-1", "smiles": "[Cl-].N=1C2=C([S+]=C3C=C(C=C(C13)C)N(C)C)C=C(C=C2C)N(C)C"}, {"compound_id": 3242429, "pref_name": "TRIBROMOETHYLBENZENE", "inchikey": "BZQONKLQDOHILP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Br3/c9-8(10,11)6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "BrC(Br)(Br)Cc1ccccc1"}, {"compound_id": 3231650, "pref_name": "2-(CYCLOHEXYLAMMONIO)PROPANE-1-SULFONATE", "inchikey": "ATURTZGYZKPCBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO3S/c1-8(7-14(11,12)13)10-9-5-3-2-4-6-9/h8-10H,2-7H2,1H3,(H,11,12,13)", "smiles": "CC(CS(=O)(=O)O)NC1CCCCC1"}, {"compound_id": 2125130, "pref_name": "RASAGILINE", "inchikey": "RUOKEQAAGRXIBM-GFCCVEGCSA-N", "inchi": "InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1", "smiles": "C#CCN[C@@H]1CCc2ccccc21"}, {"compound_id": 3206257, "pref_name": "ZINC36377943", "inchikey": "VOVIALXJUBGFJZ-CMVRJZLVSA-N", "inchi": "InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18+,20+,21+,22+,23-,24-,25+/m0/s1", "smiles": "CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](C[C@]3(C)[C@]2(C(=O)CO)O1)O"}, {"compound_id": 3220049, "pref_name": "4,4'-(1-METHYLPROPYLIDENE)BIS(O-CRESOL)", "inchikey": "KKBHVPNWMXTNBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O2/c1-5-18(4,14-6-8-16(19)12(2)10-14)15-7-9-17(20)13(3)11-15/h6-11,19-20H,5H2,1-4H3", "smiles": "CCC(C)(c1cc(C)c(O)cc1)c1cc(C)c(O)cc1"}, {"compound_id": 3251915, "pref_name": "ACETAMIDE, N,N'-(DITHIODI-2,1-ETHANEDIYL)BIS- (9CI)", "inchikey": "KIBCSYBEMXURBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O2S2/c1-7(11)9-3-5-13-14-6-4-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12)", "smiles": "CC(=O)NCCSSCCNC(=O)C"}, {"compound_id": 3230911, "pref_name": "ADAFENOXATE", "inchikey": "PLSMXIQMWYSHIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2", "smiles": "Clc1ccc(OCC(=O)OCCNC23CC4CC(CC(C4)C2)C3)cc1"}, {"compound_id": 3252397, "pref_name": "4-AMINOBENZOIC ACID", "inchikey": "ALYNCZNDIQEVRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)", "smiles": "Nc1ccc(cc1)C(O)=O"}, {"compound_id": 3449760, "pref_name": "2-(4-(M-TOLYLOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "UAIPWDDSFDCVDX-WOJGMQOQSA-N", "inchi": "InChI=1S/C17H19NO3/c1-3-20-18-11-12-19-15-7-9-16(10-8-15)21-17-6-4-5-14(2)13-17/h4-11,13H,3,12H2,1-2H3/b18-11+", "smiles": "CCO\\N=C\\COc1ccc(Oc2cccc(C)c2)cc1"}, {"compound_id": 3233282, "pref_name": "2,2'-[(2-METHYLPENTANE-1,5-DIYL)BIS(NITRILOMETHYLIDYNE)]BISPHENOL", "inchikey": "IPIHECIYBVDAFT-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24N2O2/c1-16(13-22-15-18-9-3-5-11-20(18)24)7-6-12-21-14-17-8-2-4-10-19(17)23/h2-5,8-11,14-16,23-24H,6-7,12-13H2,1H3", "smiles": "OC=1C=CC=CC1C=NCCCC(C)CN=CC=2C=CC=CC2O"}, {"compound_id": 3431974, "pref_name": "ETHYL BENZO[D]THIAZOL-2-YLCARBAMATE ", "inchikey": "VBEIBBOLUSEKTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O2S/c1-2-14-10(13)12-9-11-7-5-3-4-6-8(7)15-9/h3-6H,2H2,1H3,(H,11,12,13)", "smiles": "CCOC(=O)Nc1nc2ccccc2s1"}, {"compound_id": 3243224, "pref_name": "9-HYDROXYCARBAMAZEPINE ", "inchikey": "YKHJWQHRLUVWBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c16-15(19)17-12-5-2-1-4-10(12)8-9-11-13(17)6-3-7-14(11)18/h1-9,18H,(H2,16,19)", "smiles": "c1ccc2c(c1)C=Cc1c(cccc1O)N2C(=N)O"}, {"compound_id": 3435157, "pref_name": "N4-ISOPROPYL-3-((3-METHOXYPHENYLTHIO)METHYL)-N5-PROPYLISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "NRIXFIYQTWLKDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N3O4S/c1-5-9-20-19(24)17-16(18(23)21-12(2)3)15(22-26-17)11-27-14-8-6-7-13(10-14)25-4/h6-8,10,12H,5,9,11H2,1-4H3,(H,20,24)(H,21,23)", "smiles": "CCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NC(C)C"}, {"compound_id": 3215770, "pref_name": "4-BENZYLOXYBENZYL ALCOHOL", "inchikey": "AFKLSWIRJUJWKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2", "smiles": "OCc1cc(OCc2ccccc2)ccc1"}, {"compound_id": 3245144, "pref_name": "2-BROMO-3-NITRILOPROPIONAMIDE", "inchikey": "ABBGMXMPOCXVNL-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H3BrN2O/c4-2(1-5)3(6)7/h2H,(H2,6,7)/t2-/m0/s1", "smiles": "NC(=O)C(Br)C#N"}, {"compound_id": 3213117, "pref_name": "2-(CHLOROMETHYL)-2-(2,4-DICHLOROPHENYL)-1,3-DIOXOLANE", "inchikey": "CLGGAEHNDWBJKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl3O2/c11-6-10(14-3-4-15-10)8-2-1-7(12)5-9(8)13/h1-2,5H,3-4,6H2", "smiles": "ClCC1(OCCO1)c1c(Cl)cc(Cl)cc1"}, {"compound_id": 3250990, "pref_name": "BRUFACAINE", "inchikey": "DHCZIHSQOICDAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27NO4/c1-4-17(5-2)10-11-20-12-14(18)13-21-16-9-7-6-8-15(16)19-3/h6-9,14,18H,4-5,10-13H2,1-3H3", "smiles": "CCN(CC)CCOCC(O)COc1ccccc1OC"}, {"compound_id": 3205967, "pref_name": "BICLOTYMOL [INN:DCF]", "inchikey": "HNOOXWDWUSLXOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26Cl2O2/c1-10(2)14-8-18(22)12(5)16(20(14)24)7-17-13(6)19(23)9-15(11(3)4)21(17)25/h8-11,24-25H,7H2,1-6H3", "smiles": "CC(C)c1cc(Cl)c(C)c(Cc2c(C)c(Cl)cc(C(C)C)c2O)c1O"}, {"compound_id": 3442707, "pref_name": "5-(5'-CHLORO-2'-PHENYL-1H-INDOL-3'-YL)DITETRAZOLO[1,5-A", "inchikey": "BVZMJNLVKDSRTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H9ClN10/c20-11-6-7-14-12(8-11)15(16(22-14)10-4-2-1-3-5-10)17-13(9-21)18-23-25-28-30(18)19-24-26-27-29(17)19/h1-8,22H", "smiles": "Clc1ccc2[nH]c(c3ccccc3)c(c4c(C#N)c5nnnn5c6nnnn46)c2c1"}, {"compound_id": 3239850, "pref_name": "N-[N-[(PHENYLMETHOXY)CARBONYL]GLYCYL]-L-METHIONINE", "inchikey": "JXQGLWUIDPXMHD-LBPRGKRZSA-N", "inchi": "InChI=1/C15H20N2O5S/c1-23-8-7-12(14(19)20)17-13(18)9-16-15(21)22-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,21)(H,17,18)(H,19,20)", "smiles": "O=C(OCC=1C=CC=CC1)NCC(=O)NC(C(=O)O)CCSC"}, {"compound_id": 2127504, "pref_name": "NEFIRACETAM", "inchikey": "NGHTXZCKLWZPGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)", "smiles": "Cc1cccc(C)c1NC(=O)CN1CCCC1=O"}, {"compound_id": 3237460, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONO[2-[(2-HYDROXYETHYL)PHENYLAMINO]ETHYL] ESTER", "inchikey": "PTTYCKUPSLRLBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO5/c16-10-8-15(12-4-2-1-3-5-12)9-11-20-14(19)7-6-13(17)18/h1-7,16H,8-11H2,(H,17,18)/b7-6-", "smiles": "OCCN(CCOC(=O)/C=CC(=O)O)c1ccccc1"}, {"compound_id": 3256782, "pref_name": "(E)-2-NONENOIC ACID", "inchikey": "ADLXTJMPCFOTOO-BQYQJAHWSA-N", "inchi": "InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7+", "smiles": "CCCCCC/C=C/C(O)=O"}, {"compound_id": 3208438, "pref_name": "ISOBUTYRYL-COENZYME A", "inchikey": "AEWHYWSPVRZHCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)", "smiles": "CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23"}, {"compound_id": 3216835, "pref_name": "2,4-BIS(METHYLSULPHONYL)PHENYLHYDRAZINE", "inchikey": "PKDDCIXNDZLQGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O4S2/c1-15(11,12)6-3-4-7(10-9)8(5-6)16(2,13)14/h3-5,10H,9H2,1-2H3", "smiles": "CS(=O)(=O)c1ccc(NN)c(c1)S(=O)(=O)C"}, {"compound_id": 3252904, "pref_name": "4-PIPERIDINECARBONYL CHLORIDE, 2,2,6,6-TETRAMETHYL-", "inchikey": "HIYNTTVIYPASAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18ClNO/c1-9(2)5-7(8(11)13)6-10(3,4)12-9/h7,12H,5-6H2,1-4H3", "smiles": "CC1(C)CC(CC(C)(C)N1)C(=O)Cl"}, {"compound_id": 3458665, "pref_name": "1,3-DIMETHOXY-2-ETHOXYMETHYLANTHRAQUINONE", "inchikey": "YEIXBQLNJAGNKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O5/c1-4-24-10-14-15(22-2)9-13-16(19(14)23-3)18(21)12-8-6-5-7-11(12)17(13)20/h5-9H,4,10H2,1-3H3", "smiles": "CCOCc1c(OC)cc2C(=O)c3ccccc3C(=O)c2c1OC"}, {"compound_id": 3447844, "pref_name": "3-((3,4-DIMETHOXYPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "VKBVROGCHDXVKW-PFONDFGASA-N", "inchi": "InChI=1S/C16H19NO5/c1-9(2)17-8-11(18)14(16(17)20)15(19)10-5-6-12(21-3)13(7-10)22-4/h5-7,9,19H,8H2,1-4H3/b15-14-", "smiles": "COc1ccc(cc1OC)\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 3260552, "pref_name": "N-(2-CYANOETHYL)VALINE", "inchikey": "RXNXODTWPQTIHO-ZETCQYMHSA-N", "inchi": "InChI=1S/C8H14N2O2/c1-6(2)7(8(11)12)10-5-3-4-9/h6-7,10H,3,5H2,1-2H3,(H,11,12)/t7-/m0/s1", "smiles": "[H][C@](NCCC#N)(C(C)C)C(O)=O"}, {"compound_id": 3245232, "pref_name": "METHOXYMETHYL ISOCYANATE", "inchikey": "HTVHSOYSKFBUGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO2/c1-6-3-4-2-5/h3H2,1H3", "smiles": "COCN=C=O"}, {"compound_id": 3204015, "pref_name": "1,2,3,4,5-PENTAMETHYLCYCLOPENTADIENE", "inchikey": "WQIQNKQYEUMPBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3", "smiles": "CC1C(=C(C)C(=C1C)C)C"}, {"compound_id": 3428062, "pref_name": "(E)-3-(4-METHOXYPHENYL)-2-(3,4,5-TRIMETHOXYPHENYL)ACRYLALDEHYDE ", "inchikey": "UNBUCIYWKBSAMV-DHDCSXOGSA-N", "inchi": "InChI=1S/C19H20O5/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-12H,1-4H3/b15-9-", "smiles": "COc1ccc(\\C=C(\\C=O)/c2cc(OC)c(OC)c(OC)c2)cc1"}, {"compound_id": 3247326, "pref_name": "BICYCLO[3.1.1]HEPT-2-EN-6-OL, 2,7,7-TRIMETHYL-, (1S,5R,6R)-", "inchikey": "IRZWAJHUWGZMMT-DJLDLDEBSA-N", "inchi": "InChI=1S/C10H16O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9+/m0/s1", "smiles": "CC1=CC[C@H]2[C@@H](O)[C@@H]1C2(C)C"}, {"compound_id": 3427685, "pref_name": "5-BUTYL-2-(3-NITRO-PHENYL)-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "CXQZPZXQSZNCKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N8O3/c1-2-3-11-24-29-33(20-7-6-8-21(16-20)34(36)37)26(35)32(24)17-18-12-14-19(15-13-18)22-9-4-5-10-23(22)25-27-30-31-28-25/h4-10,12-16H,2-3,11,17H2,1H3,(H,27,28,30,31)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5cccc(c5)[N+](=O)[O-]"}, {"compound_id": 3204020, "pref_name": "3A-AMINO-5A-PREGNAN-20-ONE", "inchikey": "POWBIOMTXFDIOP-SYBPFIFISA-N", "inchi": "InChI=1/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3", "smiles": "O=C(C)C1CCC2C3CCC4CC(N)CCC4(C)C3CCC12C"}, {"compound_id": 3448847, "pref_name": "(2R,3S,3AS,9BR)-2-ETHYL-3-(2-FLUOROBENZYLOXY)-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "LTFWQIRKSLNLNG-ZRNYENFQSA-N", "inchi": "InChI=1S/C20H21FO3/c1-2-17-19(22-12-14-8-4-6-10-16(14)21)20-18(24-17)15-9-5-3-7-13(15)11-23-20/h3-10,17-20H,2,11-12H2,1H3/t17-,18-,19+,20+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OCc4ccccc4F"}, {"compound_id": 3193496, "pref_name": "ACETYL CHLORIDE", "inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3ClO/c1-2(3)4/h1H3", "smiles": "CC(Cl)=O"}, {"compound_id": 3222036, "pref_name": "ETHANOL, 2-(DICYCLOHEXYLAMINO)-", "inchikey": "LLTGNYZQUXACFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H27NO/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h13-14,16H,1-12H2", "smiles": "OCCN(C1CCCCC1)C1CCCCC1"}, {"compound_id": 3246249, "pref_name": "DIALLYL 1,4,5,6,7,7-HEXACHLOROBICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE", "inchikey": "CJKWEXMFQPNNTL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12Cl6O4/c1-3-5-24-11(22)7-8(12(23)25-6-4-2)14(19)10(17)9(16)13(7,18)15(14,20)21/h3-4,7-8H,1-2,5-6H2", "smiles": "O=C(OCC=C)C1C(C(=O)OCC=C)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl"}, {"compound_id": 3457288, "pref_name": "2,6-DICHLORO-N-(5-METHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "UWQILJCIXQGFHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2N5O3S/c1-22-12-15-6-5-9-16-11(17-19(9)12)18-23(20,21)10-7(13)3-2-4-8(10)14/h2-6H,1H3,(H,17,18)", "smiles": "COc1nccc2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nn12"}, {"compound_id": 3235167, "pref_name": "2-((4-((4-((4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO)-5-SULPHO-1-NAPHTHYL)AZO)-2,5-DIMETHYLPHENYL)AZO)BENZENE-1,4-DISULPHONIC ACID", "inchikey": "YYMOTGDYOPIKIR-XGMUGIETSA-N", "inchi": "InChI=1S/C27H20Cl2N8O9S3/c1-13-11-20(36-37-21-12-15(47(38,39)40)6-9-22(21)48(41,42)43)14(2)10-19(13)35-34-17-7-8-18(30-27-32-25(28)31-26(29)33-27)24-16(17)4-3-5-23(24)49(44,45)46/h3-12H,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,30,31,32,33)/b35-34+,37-36-", "smiles": "Cc1cc(N=Nc2c(ccc(c2)S(=O)(=O)O)S(=O)(=O)O)c(C)cc1N=Nc1ccc(Nc2nc(Cl)nc(Cl)n2)c2c(cccc12)S(=O)(=O)O"}, {"compound_id": 3440138, "pref_name": "N-(3-METHOXYPHENYL)-2-(3-(2-METHOXYPHENYL)PROPANOYL)HYDRAZINECARBOXAMIDE", "inchikey": "IDIGWBKBMXCKKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O4/c1-24-15-8-5-7-14(12-15)19-18(23)21-20-17(22)11-10-13-6-3-4-9-16(13)25-2/h3-9,12H,10-11H2,1-2H3,(H,20,22)(H2,19,21,23)", "smiles": "COc1cccc(NC(=O)NNC(=O)CCc2ccccc2OC)c1"}, {"compound_id": 3429521, "pref_name": "2-[4-(3-{[(1S)-1-(CARBOXYMETHYL)-2,3-DIHYDRO-1H-INDEN-5-YL]-OXY}PROPOXY)-3-PROPYLPHENYL]-4-METHYL-1,3-THIAZOLE-5-CARBOXYLIC ACID ", "inchikey": "FKPYJIJYMXBAFW-IBGZPJMESA-N", "inchi": "InChI=1S/C28H31NO6S/c1-3-5-20-14-21(27-29-17(2)26(36-27)28(32)33)8-11-24(20)35-13-4-12-34-22-9-10-23-18(15-22)6-7-19(23)16-25(30)31/h8-11,14-15,19H,3-7,12-13,16H2,1-2H3,(H,30,31)(H,32,33)/t19-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(C)c(s4)C(=O)O"}, {"compound_id": 3438826, "pref_name": "5-OXO-N-[2-(PIPERAZIN-1-YL)ETHYL]-2,4,5,6-TETRAHYDRO-1H-THIOPYRANO[3,4-C]QUINOLINE-9-CARBOXAMIDE", "inchikey": "BJJLVHMACGVSRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N4O2S/c24-18(21-6-9-23-7-4-20-5-8-23)13-1-2-17-15(11-13)14-3-10-26-12-16(14)19(25)22-17/h1-2,11,20H,3-10,12H2,(H,21,24)(H,22,25)", "smiles": "O=C(NCCN1CCNCC1)c2ccc3NC(=O)C4=C(CCSC4)c3c2"}, {"compound_id": 3451411, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-[(3-ETHYL-4-OXO-1,3-THIAZOLIDINE-2-YLIDENE]PROPANEHYDRAZIDE", "inchikey": "OSVIUHYPLNGSBG-ATJXCDBQSA-N", "inchi": "InChI=1S/C20H20FN3O2S/c1-3-24-18(25)12-27-20(24)23-22-19(26)13(2)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,22,26)/b23-20-", "smiles": "CCN1C(=O)CS/C/1=N\\NC(=O)C(C)c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3247864, "pref_name": "7-OCTENE-1,6-DIOL, 3,7-DIMETHYL-", "inchikey": "HWNJNAUJFVQJRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-8(2)10(12)5-4-9(3)6-7-11/h9-12H,1,4-7H2,2-3H3", "smiles": "CC(CCO)CCC(O)C(C)=C"}, {"compound_id": 3243283, "pref_name": "2,2'-DITHIOBIS(5-ETHOXY-7-FLUORO[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE)", "inchikey": "SZEFAGSXNXVNDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F2N8O2S2/c1-3-25-13-17-7(15)5-9-19-11(21-23(9)13)27-28-12-20-10-6-8(16)18-14(26-4-2)24(10)22-12/h5-6H,3-4H2,1-2H3", "smiles": "CCOC1=NC(=CC2=NC(=NN21)SSC3=NN4C(=N3)C=C(N=C4OCC)F)F"}, {"compound_id": 3214991, "pref_name": "MENITRAZEPAM", "inchikey": "CMFUDRPCXZQTOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3", "smiles": "CN1C(=O)CN=C(C2=CCCCC2)c3cc(ccc13)[N+]([O-])=O"}, {"compound_id": 3457421, "pref_name": "5-(2,5-DIMETHOXYSTYRYL)-4-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL", "inchikey": "UQPQHTFBVKOCQS-DHZHZOJOSA-N", "inchi": "InChI=1S/C18H17N3O2S/c1-22-15-9-10-16(23-2)13(12-15)8-11-17-19-20-18(24)21(17)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,20,24)/b11-8+", "smiles": "COc1ccc(OC)c(\\C=C\\c2nnc(S)n2c3ccccc3)c1"}, {"compound_id": 3199731, "pref_name": "OSATERONE ACETATE", "inchikey": "KKTIOMQDFOYCEN-OFUYBIASSA-N", "inchi": "InChI=1S/C22H27ClO5/c1-12(24)22(28-13(2)25)8-6-16-14-9-18(23)17-10-19(26)27-11-20(17,3)15(14)5-7-21(16,22)4/h9-10,14-16H,5-8,11H2,1-4H3/t14-,15+,16+,20-,21+,22+/m1/s1", "smiles": "CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O"}, {"compound_id": 3438190, "pref_name": "RDS-1984", "inchikey": "WJNBDQXVDOJOPE-LSCVHKIXSA-N", "inchi": "InChI=1S/C20H13F2NO5/c21-14-5-3-6-15(22)12(14)9-23-10-13(17(24)8-18(25)20(27)28)19(26)11-4-1-2-7-16(11)23/h1-8,10,25H,9H2,(H,27,28)/b18-8-", "smiles": "OC(=O)\\C(=C\\C(=O)C1=CN(Cc2c(F)cccc2F)c3ccccc3C1=O)\\O"}, {"compound_id": 3230160, "pref_name": "BECLOMETHASONE 17-MONOPROPIONATE", "inchikey": "OHYGPBKGZGRQKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33ClO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3", "smiles": "CCC(=O)OC1(C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC12C)C(=O)CO"}, {"compound_id": 3250923, "pref_name": "TERCIPRAZINE", "inchikey": "SDKXUWMRKYQIFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29F3N2O2/c1-2-21(9-4-3-5-10-21)29-17-20(28)16-26-11-13-27(14-12-26)19-8-6-7-18(15-19)22(23,24)25/h1,6-8,15,20,28H,3-5,9-14,16-17H2", "smiles": "OC(COC1(CCCCC1)C#C)CN2CCN(CC2)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3239459, "pref_name": "POTASSIUM (2-BROMO-1,3-THIAZOL-5-YL)(TRIFLUORO)BORATE(1-)", "inchikey": "ZZGPTTXQFFIHTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HBBrF3NS.K/c5-3-9-1-2(10-3)4(6,7)8;/h1H;/q-1;+1", "smiles": "[K+].F[B-](F)(F)C1=CN=C(Br)S1"}, {"compound_id": 3253564, "pref_name": "P-[4,5-DIHYDRO-4-[3-[5-HYDROXY-3-METHYL-1-(4-SULPHOPHENYL)-1H-PYRAZOL-4-YL]BUT-2-ENYLIDENE]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "VARNOVZXVVZGJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H22N4O8S2/c1-14(22-16(3)26-28(24(22)30)18-7-11-20(12-8-18)38(34,35)36)4-13-21-15(2)25-27(23(21)29)17-5-9-19(10-6-17)37(31,32)33/h4-13,30H,1-3H3,(H,31,32,33)(H,34,35,36)", "smiles": "O=C1C(=CC=C(C2=C(O)N(N=C2C)C3=CC=C(C=C3)S(=O)(=O)O)C)C(=NN1C4=CC=C(C=C4)S(=O)(=O)O)C"}, {"compound_id": 3438176, "pref_name": "(4-FORMYL-2-METHOXYPHENYL)[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]ACETATE", "inchikey": "WYJRIHKXQQJVOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22ClNO6/c1-16-21(14-26(31)35-24-11-4-17(15-30)12-25(24)34-3)22-13-20(33-2)9-10-23(22)29(16)27(32)18-5-7-19(28)8-6-18/h4-13,15H,14H2,1-3H3", "smiles": "COc1ccc2c(c1)c(CC(=O)Oc3ccc(C=O)cc3OC)c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3223050, "pref_name": "N-[4-BROMO-2-(2-PYRIDYLCARBONYL)PHENYL]BENZAMIDE", "inchikey": "JBFBLJZYATVKLI-UHFFFAOYSA-N", "inchi": "InChI=1/C19H13BrN2O2/c20-14-9-10-16(22-19(24)13-6-2-1-3-7-13)15(12-14)18(23)17-8-4-5-11-21-17/h1-12H,(H,22,24)", "smiles": "O=C(NC1=CC=C(Br)C=C1C(=O)C2=NC=CC=C2)C=3C=CC=CC3"}, {"compound_id": 3442210, "pref_name": "4,6-DIMETHOXYCOUMARANONE", "inchikey": "LXQJNUVFRZIYBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-12-6-3-8(13-2)10-7(11)5-14-9(10)4-6/h3-4H,5H2,1-2H3", "smiles": "COc1cc(OC)c2C(=O)COc2c1"}, {"compound_id": 3432268, "pref_name": "SID14745537 ", "inchikey": "KLZDMWZPSYYOMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O2S2/c1-8-6-11(16-18-8)15-12(17)7-19-13-14-9-4-2-3-5-10(9)20-13/h2-6H,7H2,1H3,(H,15,16,17)", "smiles": "Cc1onc(NC(=O)CSc2nc3ccccc3s2)c1"}, {"compound_id": 3448184, "pref_name": "4-CHLORO-N-(4-HYDROXYBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "MXQKPDJEZLQDQD-RUDMXATFSA-N", "inchi": "InChI=1S/C16H22ClNO2/c1-12(2)10-18(16(20)9-4-13(3)17)11-14-5-7-15(19)8-6-14/h4-9,12-13,19H,10-11H2,1-3H3/b9-4+", "smiles": "CC(C)CN(Cc1ccc(O)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3431915, "pref_name": "1-(3,4-DIOXYMETHYLENE)-3-(4-CHLOROPHENYL)PROP-2-EN-1-ONE ", "inchikey": "XCQPLWRKVKRYTP-XVNBXDOJSA-N", "inchi": "InChI=1S/C16H11ClO3/c17-13-5-1-11(2-6-13)3-7-14(18)12-4-8-15-16(9-12)20-10-19-15/h1-9H,10H2/b7-3+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc3OCOc3c2)cc1"}, {"compound_id": 2128598, "pref_name": "UPRIFOSBUVIR", "inchikey": "SFPFZQKYPOWCSI-KHFYHRBSSA-N", "inchi": "InChI=1S/C22H29ClN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16-,18-,20-,22-,36-/m1/s1", "smiles": "CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)Oc1ccccc1"}, {"compound_id": 3436384, "pref_name": "2-(2-(3,4-DIMETHOXYBENZYLIDENE)HYDRAZINYL)-3-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "HUKWRBBUTLEXAL-BUVRLJJBSA-N", "inchi": "InChI=1S/C23H20N4O3/c1-29-20-13-12-16(14-21(20)30-2)15-24-26-23-25-19-11-7-6-10-18(19)22(28)27(23)17-8-4-3-5-9-17/h3-15H,1-2H3,(H,25,26)/b24-15+", "smiles": "COc1ccc(\\C=N\\NC2=Nc3ccccc3C(=O)N2c4ccccc4)cc1OC"}, {"compound_id": 3234954, "pref_name": "1-((4-(1,1-DIMETHYLETHYL)PHENYL)THIO)-5-(PHENYLTHIO)ANTHRAQUINONE", "inchikey": "ICQYRMKYGAVTCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24O2S2/c1-30(2,3)19-15-17-21(18-16-19)34-25-14-8-12-23-27(25)29(32)22-11-7-13-24(26(22)28(23)31)33-20-9-5-4-6-10-20/h4-18H,1-3H3", "smiles": "CC(C)(C)c1ccc(Sc2c3C(=O)c4c(c(Sc5ccccc5)ccc4)C(=O)c3ccc2)cc1"}, {"compound_id": 3431010, "pref_name": "MONTANIN C", "inchikey": "AFRNHJDBERWLNW-AUBWASTASA-N", "inchi": "InChI=1S/C24H30O8/c1-14-9-20(31-16(3)26)24(13-29-15(2)25)19(5-4-7-22(24)12-30-22)23(14)10-18(32-21(23)27)17-6-8-28-11-17/h6,8,11,14,18-20H,4-5,7,9-10,12-13H2,1-3H3/t14-,18-,19-,20+,22+,23-,24+/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CCC[C@]23CO3)[C@@]14C[C@@H](OC4=O)c5cocc5"}, {"compound_id": 3239675, "pref_name": "4,5-DIMETHYLTHIAZOL-2-AMINE MONOHYDROBROMIDE", "inchikey": "CATCJRCKBGAMKK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8N2S.BrH/c1-3-4(2)8-5(6)7-3;/h1-2H3,(H2,6,7);1H", "smiles": "Br.N1=C(SC(=C1C)C)N"}, {"compound_id": 3197072, "pref_name": "BETA-CAROTENE", "inchikey": "OENHQHLEOONYIE-JLTXGRSLSA-N", "inchi": "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+", "smiles": "CC(C=CC=C(/C)C=CC1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C"}, {"compound_id": 3441141, "pref_name": "ISOTACHIN B", "inchikey": "YMDYUZXEFIMROM-CSKARUKUSA-N", "inchi": "InChI=1S/C12H14O2S/c1-15-10-8-12(13)14-9-7-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3/b10-8+", "smiles": "CS\\C=C\\C(=O)OCCc1ccccc1"}, {"compound_id": 3434150, "pref_name": "(R)-1-(3-(4-METHOXYPHENYL)HEXYL)-1H-1,2,4-TRIAZOLE ", "inchikey": "SCOUYOIYHUKZFE-CYBMUJFWSA-N", "inchi": "InChI=1S/C15H21N3O/c1-3-4-13(9-10-18-12-16-11-17-18)14-5-7-15(19-2)8-6-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m1/s1", "smiles": "CCC[C@H](CCn1cncn1)c2ccc(OC)cc2"}, {"compound_id": 3217930, "pref_name": "KB 3022", "inchikey": "ISCHOARKJADAKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N2O4S/c1-4-31-22(28)16-27-15-5-6-21(27)25-26-23(17-7-11-19(29-2)12-8-17)24(32-25)18-9-13-20(30-3)14-10-18/h5-15H,4,16H2,1-3H3", "smiles": "CCOC(=O)Cn1cccc1c2sc(c3ccc(OC)cc3)c(n2)c4ccc(OC)cc4"}, {"compound_id": 3427449, "pref_name": "4-(5-METHYL-1H-[1,2,4]TRIAZOL-3-YL)-PYRIDINE ", "inchikey": "LLLBQENISPVKJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4/c1-6-10-8(12-11-6)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,11,12)", "smiles": "Cc1n[nH]c(n1)c2ccncc2"}, {"compound_id": 3206644, "pref_name": "A-PHENYL-1H-BENZIMIDAZOLE-2-METHANOL", "inchikey": "JEAWPIKEEQZLJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12N2O/c17-13(10-6-2-1-3-7-10)14-15-11-8-4-5-9-12(11)16-14/h1-9,13,17H,(H,15,16)", "smiles": "OC(C=1C=CC=CC1)C2=NC=3C=CC=CC3N2"}, {"compound_id": 3452029, "pref_name": "ETHYL-2-(5-NITRO-2-(PERFLUOROETHYL)-1H-BENZIMIDAZOLE-1-YL)ACETATE", "inchikey": "ZNUCUOFLUHKQPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F5N3O4/c1-2-25-10(22)6-20-9-4-3-7(21(23)24)5-8(9)19-11(20)12(14,15)13(16,17)18/h3-5H,2,6H2,1H3", "smiles": "CCOC(=O)Cn1c(nc2cc(ccc12)[N+](=O)[O-])C(F)(F)C(F)(F)F"}, {"compound_id": 3449611, "pref_name": "(S)-6-CHLORO-N2,N2-DIISOPROPYL-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "HKLHDWRTLRCXJM-ZDUSSCGKSA-N", "inchi": "InChI=1S/C17H24ClN5/c1-11(2)23(12(3)4)17-21-15(18)20-16(22-17)19-13(5)14-9-7-6-8-10-14/h6-13H,1-5H3,(H,19,20,21,22)/t13-/m0/s1", "smiles": "CC(C)N(C(C)C)c1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1"}, {"compound_id": 3426666, "pref_name": "POMIFERIN A", "inchikey": "WSKGRAGZAQRSED-SLFFLAALSA-N", "inchi": "InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1", "smiles": "CC(C)c1ccc2c(CC[C@H]3[C@](C)(CO)CCC[C@]23C)c1"}, {"compound_id": 3200180, "pref_name": "(R)-METHYL 2-FLUOROPROPIONATE", "inchikey": "MHAIQPNJLRLFLO-GSVOUGTGSA-N", "inchi": "InChI=1S/C4H7FO2/c1-3(5)4(6)7-2/h3H,1-2H3/t3-/m1/s1", "smiles": "COC(=O)[C@@H](C)F"}, {"compound_id": 3438678, "pref_name": "4-HYDROXY-4,6,6-TRIMETHYL-3-(PYRIDIN-4-YLMETHYL)-TETRAHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "TVPKWECCCGAVKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3OS/c1-12(2)9-13(3,17)16(11(18)15-12)8-10-4-6-14-7-5-10/h4-7,17H,8-9H2,1-3H3,(H,15,18)", "smiles": "CC1(C)CC(C)(O)N(Cc2ccncc2)C(=S)N1"}, {"compound_id": 3210213, "pref_name": "2,2'-(2-METHYLPROPYLIDENE)BIS[4,6-XYLENOL]", "inchikey": "SZAQZZKNQILGPU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H26O2/c1-11(2)18(16-9-12(3)7-14(5)19(16)21)17-10-13(4)8-15(6)20(17)22/h7-11,18,21-22H,1-6H3", "smiles": "OC=1C(=CC(=CC1C(C=2C=C(C=C(C2O)C)C)C(C)C)C)C"}, {"compound_id": 3439538, "pref_name": "5-(1-ADAMANTYLTHIO)-3-PICOLINE", "inchikey": "OPDJMRMCHZJNJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NS/c1-11-2-15(10-17-9-11)18-16-6-12-3-13(7-16)5-14(4-12)8-16/h2,9-10,12-14H,3-8H2,1H3", "smiles": "Cc1cncc(SC23CC4CC(CC(C4)C2)C3)c1"}, {"compound_id": 3436448, "pref_name": "6-(2-FURYL)-3-[1-(4-ISOBUTYLPHENYL)ETHYL]-[1,2,4]-TRIAZOLO[3,4-B]-[1,3,4]-THIADIAZOLE", "inchikey": "SEZPQODOAZTFOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21BrN4S/c1-13(2)12-15-4-6-16(7-5-15)14(3)19-23-24-21-26(19)25-20(27-21)17-8-10-18(22)11-9-17/h4-11,13-14H,12H2,1-3H3", "smiles": "CC(C)Cc1ccc(cc1)C(C)c2nnc3sc(nn23)c4ccc(Br)cc4"}, {"compound_id": 3218542, "pref_name": "3-(2,4,5-TRIETHOXYBENZOYL)PROPIONIC ACID", "inchikey": "YPTFHLJNWSJXKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)", "smiles": "CCOc1cc(OCC)c(cc1OCC)C(=O)CCC(O)=O"}, {"compound_id": 3197404, "pref_name": "MANGANESE(II) ACETATE TETRAHYDRATE", "inchikey": "CESXSDZNZGSWSP-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.Mn.4H2O/c2*1-2(3)4;;;;;/h2*1H3,(H,3,4);;4*1H2/q;;+2;;;;/p-2", "smiles": "O.O.O.O.[Mn++].CC([O-])=O.CC([O-])=O"}, {"compound_id": 3218997, "pref_name": "3-AMINO-6-NITROTOLUENE-4-SULPHONIC ACID", "inchikey": "FGHYCAHVTIVKDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O5S/c1-4-2-5(8)7(15(12,13)14)3-6(4)9(10)11/h2-3H,8H2,1H3,(H,12,13,14)", "smiles": "Cc1cc(N)c(cc1[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3455259, "pref_name": "4-BUTYRYL-3-MESITYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "KSISTUKDXPQPRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O3/c1-5-8-16(22)19-18(17-14(3)11-13(2)12-15(17)4)20(23)24-21(19)9-6-7-10-21/h11-12H,5-10H2,1-4H3", "smiles": "CCCC(=O)C1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C"}, {"compound_id": 3225311, "pref_name": "DIISOPROPYL AZELATE", "inchikey": "MCQNUBHLBYBDRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O4/c1-12(2)18-14(16)10-8-6-5-7-9-11-15(17)19-13(3)4/h12-13H,5-11H2,1-4H3", "smiles": "CC(C)OC(=O)CCCCCCCC(=O)OC(C)C"}, {"compound_id": 3456422, "pref_name": "1,1,1-TRIFLUORO-3-(3-METHYLBENZYLTHIO)PROPAN-2-ONE", "inchikey": "PIZOBNYCOACYRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3OS/c1-8-3-2-4-9(5-8)6-16-7-10(15)11(12,13)14/h2-5H,6-7H2,1H3", "smiles": "Cc1cccc(CSCC(=O)C(F)(F)F)c1"}, {"compound_id": 3244636, "pref_name": "ANDROST-16-EN-3-OL, (3.ALPHA.,5.ALPHA.)-", "inchikey": "KRVXMNNRSSQZJP-PHFHYRSDSA-N", "inchi": "InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC=C2"}, {"compound_id": 3448171, "pref_name": "4-CHLORO-N-(4-CHLOROBENZYL)-N-PENTYLPENT-2-ENAMIDE", "inchikey": "CPXKUSBMZRZUBB-IZZDOVSWSA-N", "inchi": "InChI=1S/C17H23Cl2NO/c1-3-4-5-12-20(17(21)11-6-14(2)18)13-15-7-9-16(19)10-8-15/h6-11,14H,3-5,12-13H2,1-2H3/b11-6+", "smiles": "CCCCCN(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 2323704, "pref_name": "TARIQUIDAR", "inchikey": "LGGHDPFKSSRQNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)", "smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2"}, {"compound_id": 3204819, "pref_name": "TRICYCLO(3.3.1.1(SUP 3,7))DECANE-1,3-DICARBOXYLIC ACID", "inchikey": "PAVQGHWQOQZQEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)/t7-,8+,11+,12-", "smiles": "[O-]C(=O)C12CC3CC(C1)CC(C3)(C2)C(=O)[O-]"}, {"compound_id": 3436701, "pref_name": "(2-M-TOLYLETHYLIDENE)HYDRAZINE", "inchikey": "WXWGRFOAODFWQB-IZZDOVSWSA-N", "inchi": "InChI=1S/C9H12N2/c1-8-3-2-4-9(7-8)5-6-11-10/h2-4,6-7H,5,10H2,1H3/b11-6+", "smiles": "Cc1cccc(C\\C=N\\N)c1"}, {"compound_id": 3223136, "pref_name": "3-ACETYLPYRIDINE", "inchikey": "WEGYGNROSJDEIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3", "smiles": "CC(=O)C1=CN=CC=C1"}, {"compound_id": 3221903, "pref_name": "5-DIETHYLAMINO-2-PENTANONE", "inchikey": "GRGNJBKJCVOFEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO/c1-4-10(5-2)8-6-7-9(3)11/h4-8H2,1-3H3", "smiles": "CCN(CC)CCCC(=O)C"}, {"compound_id": 3446288, "pref_name": "2-(3,5-DIFLUORO-2-METHYL-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "JLVQWSZSBVNIIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13F5N2O3/c1-10-14(11-4-2-5-12(8-11)30-20(23,24)25)9-15(21)17(16(10)22)27-18-13(19(28)29)6-3-7-26-18/h2-9H,1H3,(H,26,27)(H,28,29)", "smiles": "Cc1c(F)c(Nc2ncccc2C(=O)O)c(F)cc1c3cccc(OC(F)(F)F)c3"}, {"compound_id": 3434890, "pref_name": "(2E,4Z-DECADIENOYL)PYRROLIDINE", "inchikey": "BFZBGTMIBOQWBA-BQGCWICQSA-N", "inchi": "InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3/b7-6-,11-8+", "smiles": "CCCCC\\C=C/C=C/C(=O)N1CCCC1"}, {"compound_id": 3457544, "pref_name": "4-IODO-N-(4-METHYLBENZYL)ANILINE", "inchikey": "MYCDMONPQLQBSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14IN/c1-11-2-4-12(5-3-11)10-16-14-8-6-13(15)7-9-14/h2-9,16H,10H2,1H3", "smiles": "Cc1ccc(CNc2ccc(I)cc2)cc1"}, {"compound_id": 3259434, "pref_name": "N-BUTOXY-4-METHOXYNAPHTHOIMIDE", "inchikey": "AABXRMHVHPQKKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO4/c1-3-4-10-22-18-16(19)12-7-5-6-11-14(21-2)9-8-13(15(11)12)17(18)20/h5-9H,3-4,10H2,1-2H3", "smiles": "CCCCOn1c(=O)c2ccc(OC)c3cccc(c1=O)c23"}, {"compound_id": 3237847, "pref_name": "1-BROMO-2-(1,2-DICHLORO-1,2,2-TRIFLUOROETHOXY)-1,1,2,2-TETRAFLUOROETHANE", "inchikey": "NGNRMWPNTBTVNN-UHFFFAOYSA-N", "inchi": "InChI=1/C4BrCl2F7O/c5-1(8,9)4(13,14)15-3(7,12)2(6,10)11", "smiles": "FC(F)(Cl)C(F)(Cl)OC(F)(F)C(F)(F)Br"}, {"compound_id": 3201442, "pref_name": "DISODIUM ISOFLUPREDONE 21-PHOSPHATE", "inchikey": "RJCHGSGXNBHMRH-PNOXNERVSA-L", "inchi": "InChI=1S/C21H28FO8P/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(26,17(25)11-30-31(27,28)29)19(14,2)10-16(24)21(15,18)22/h5,7,9,14-16,24,26H,3-4,6,8,10-11H2,1-2H3,(H2,27,28,29)/t14-,15+,16-,18+,19-,20+,21-/m1/s1", "smiles": "[Na+].[Na+].C[C@]12CC(O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)(O)O"}, {"compound_id": 3235118, "pref_name": "BUTANE-1,2,3-TRIOL", "inchikey": "YAXKTBLXMTYWDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3", "smiles": "OCC(O)C(O)C"}, {"compound_id": 3434753, "pref_name": "(2,2-DIMETHYL-2H-CHROMEN-6-YLMETHYL)ISOPROPYLAMINE HYDROCHLORIDE ", "inchikey": "MDXXKFSGEINKCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO.ClH/c1-11(2)16-10-12-5-6-14-13(9-12)7-8-15(3,4)17-14;/h5-9,11,16H,10H2,1-4H3;1H", "smiles": "Cl.CC(C)NCc1ccc2OC(C)(C)C=Cc2c1"}, {"compound_id": 3245571, "pref_name": "TRISODIUM 4-[[5-[[(2,3-DICHLORO-6-QUINOXALINYL)CARBONYL]AMINO]-2-SULPHONATOPHENYL]AZO]-4,5-DIHYDRO-1-(2-METHYL-4-SULPHONATOPHENYL)-5-OXO-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "QVDFDCWLEKWNMS-UHFFFAOYSA-K", "inchi": "InChI=1/C26H17Cl2N7O10S2.3Na/c1-11-8-14(46(40,41)42)4-6-18(11)35-25(37)20(21(34-35)26(38)39)33-32-17-10-13(3-7-19(17)47(43,44)45)29-24(36)12-2-5-15-16(9-12)31-23(28)22(27)30-15;;;/h2-10,20H,1H3,(H,29,36)(H,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC(=O)C=3C=CC4=NC(Cl)=C(Cl)N=C4C3)C5=CC=C(C=C5C)S(=O)(=O)[O-]"}, {"compound_id": 3205102, "pref_name": "(S)-1,2,3,4-TETRAHYDRO-1-[(3-HYDROXY-4-METHOXYPHENYL)METHYL]-6-METHOXY-2-METHYLISOQUINOLIN-7-OL", "inchikey": "BHLYRWXGMIUIHG-HNNXBMFYSA-N", "inchi": "InChI=1/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3", "smiles": "OC1=CC(=CC=C1OC)CC2C3=CC(O)=C(OC)C=C3CCN2C"}, {"compound_id": 3230342, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 19 EO", "inchikey": "YKIHYKWAULPFJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H114O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-58-21-23-60-25-27-62-29-31-64-33-35-66-37-39-68-41-43-70-45-47-72-49-51-74-53-55-76-56-54-75-52-50-73-48-46-71-44-42-69-40-38-67-36-34-65-32-30-63-28-26-61-24-22-59-20-18-57/h57H,2-56H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2319572, "pref_name": "GESTONORONE CAPROATE", "inchikey": "XURCMZMFZXXQDJ-UKNJCJGYSA-N", "inchi": "InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3/t20-,21+,22+,23-,25-,26-/m0/s1", "smiles": "CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C"}, {"compound_id": 3202393, "pref_name": "N,N-DIMETHYLDECANAMIDE", "inchikey": "HNXNKTMIVROLTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3", "smiles": "CCCCCCCCCC(=O)N(C)C"}, {"compound_id": 3256122, "pref_name": "1-ACETAMIDO-2,4-DIOXOPENTYL ACETATE", "inchikey": "CQCUYOGWLHGGOR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO5/c1-5(11)4-8(14)9(10-6(2)12)15-7(3)13/h9H,4H2,1-3H3,(H,10,12)", "smiles": "O=C(OC(NC(=O)C)C(=O)CC(=O)C)C"}, {"compound_id": 3449489, "pref_name": "(+)-(R)-1-(3-CHLOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "RRPKGAYBKFMNGZ-LLVKDONJSA-N", "inchi": "InChI=1S/C15H15ClN2O/c1-11(12-6-3-2-4-7-12)17-15(19)18-14-9-5-8-13(16)10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m1/s1", "smiles": 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"DDLKPTZZDDZLQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4.C2H6O2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;3-1-2-4/h1-8H2,(H,11,12)(H,13,14);3-4H,1-2H2", "smiles": "OCCO.OC(=O)CCCCCCCCC(O)=O"}, {"compound_id": 3233239, "pref_name": "(2|A,3|A,5|A,14XI,22R)-2,3,14,20,25-PENTAHYDROXY-6-OXOCHOLEST-7-EN-22-YL DIHYDROGEN PHOSPHATE", "inchikey": "VQMWDPXOYFYYKP-UWZSVDBBSA-N", "inchi": "InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27?/m0/s1", "smiles": "CC(C)(O)CC[C@@H](OP(O)(O)=O)[C@](C)(O)[C@H]1CCC2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3230059, "pref_name": "4-(4-CHLOROPHENYL)-3-BUTEN-2-ONE", "inchikey": "UUKRKWJGNHNTRG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3", "smiles": "O=C(C=CC1=CC=C(Cl)C=C1)C"}, {"compound_id": 2126134, 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"CCCc1ccc2OP(=S)(NC(C)CC)OCc2c1"}, {"compound_id": 3258735, "pref_name": "3,5-DINITRO-P-TOLUIC ACID", "inchikey": "LZWWZQXBKVZKIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)", "smiles": "Cc1c(cc(cc1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]"}, {"compound_id": 3244190, "pref_name": "2,6-BIS(PHENYLMETHOXY)BENZONITRILE", "inchikey": "VMVKBYOKFOFDOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO2/c22-14-19-20(23-15-17-8-3-1-4-9-17)12-7-13-21(19)24-16-18-10-5-2-6-11-18/h1-13H,15-16H2", "smiles": "N#Cc1c(OCc2ccccc2)cccc1OCc1ccccc1"}, {"compound_id": 3193510, "pref_name": "BIS(3-METHOXYBUTYL) PEROXYDICARBONATE", "inchikey": "FBQZJBMRDNLFQO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O8/c1-9(15-3)5-7-17-19-11(13)12(14)20-18-8-6-10(2)16-4/h9-10H,5-8H2,1-4H3", "smiles": "O=C(OOCCC(OC)C)C(=O)OOCCC(OC)C"}, {"compound_id": 3213980, "pref_name": "ACETAMIDE, N-[3-(DIETHYLAMINO)-4-METHOXYPHENYL]-", "inchikey": "BTJCIVXKBILNPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O2/c1-5-15(6-2)12-9-11(14-10(3)16)7-8-13(12)17-4/h7-9H,5-6H2,1-4H3,(H,14,16)", "smiles": "CCN(CC)c1c(OC)ccc(NC(=O)C)c1"}, {"compound_id": 3455315, "pref_name": "N-BUTYL-2-CHLORO-N-(1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "ASSXXJCAIWYUCV-LNKIKWGQSA-N", "inchi": "InChI=1S/C15H20ClNO/c1-3-5-11-17(15(18)12-16)14(4-2)13-9-7-6-8-10-13/h4,6-10H,3,5,11-12H2,1-2H3/b14-4+", "smiles": "CCCCN(C(=O)CCl)\\C(=C\\C)\\c1ccccc1"}, {"compound_id": 3201974, "pref_name": "3H-BENZO-1,2-DITHIOL-3-ONE", "inchikey": "GZTYTTPPCAXUHB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4OS2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H", "smiles": "O=C1SSC=2C=CC=CC12"}, {"compound_id": 3201633, "pref_name": "1-BENZYL-4-(CYCLOHEXYLAMINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "WVWNBANESWUIBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N3O/c20-18(23)19(21-17-9-5-2-6-10-17)11-13-22(14-12-19)15-16-7-3-1-4-8-16/h1,3-4,7-8,17,21H,2,5-6,9-15H2,(H2,20,23)", "smiles": "NC(=O)C1(CCN(Cc2ccccc2)CC1)NC1CCCCC1"}, {"compound_id": 3237625, "pref_name": "1-(4-CHLOROPHENYL)CYCLOBUTANECARBONITRILE", "inchikey": "XQONXPWVIZZJIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2", "smiles": "Clc1ccc(cc1)C1(CCC1)C#N"}, {"compound_id": 3219134, "pref_name": "BIS(2,3-EPOXYPROPYL) 2,2-DIMETHYLGLUTARATE", "inchikey": "XFIRMLBRMBPHRH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O6/c1-13(2,12(15)19-8-10-6-17-10)4-3-11(14)18-7-9-5-16-9/h9-10H,3-8H2,1-2H3", "smiles": "O=C(OCC1OC1)CCC(C(=O)OCC2OC2)(C)C"}, {"compound_id": 3209519, "pref_name": "[2-(1-PROPENYL)-1,3-DIOXOLAN-4-YL]METHYL BUTYRATE", "inchikey": "ICPQFQAABAQGLG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O4/c1-3-5-10(12)13-7-9-8-14-11(15-9)6-4-2/h4,6,9,11H,3,5,7-8H2,1-2H3", "smiles": "O=C(OCC1OC(OC1)C=CC)CCC"}, {"compound_id": 3229135, "pref_name": "METOMINOSTROBIN", "inchikey": "HIIRDDUVRXCDBN-OBGWFSINSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+", "smiles": "O=C(NC)C(=NOC)c2ccccc2Oc1ccccc1"}, {"compound_id": 3225405, "pref_name": "4,11-DIAMINO-2-(2-METHYLPROPYL)-1H-NAPHTH(2,3-F)ISOINDOLE-1,3,5,10(2H)-TETRONE", "inchikey": "HDKCUVFLXISKKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O4/c1-8(2)7-23-19(26)13-14(20(23)27)16(22)12-11(15(13)21)17(24)9-5-3-4-6-10(9)18(12)25/h3-6,8H,7,21-22H2,1-2H3", "smiles": "CC(C)Cn1c(=O)c2c(c1=O)c(N)c1c(=O)c3c(cccc3)c(=O)c1c2N"}, {"compound_id": 3460869, "pref_name": "TERT-BUTYL(4S,7R,9S,10S,14R,17S)-9-HYDROXY-10-ISOBUTYL-4-ISOPROPYL-7,18-DIMETHYL-14-(2-(METHYLTHIO)ETHYL)-3,6,13,16-TETRAOXO-1-PHENYL-2,5,11,15-TETRAAZANONADECAN-17-YLCARBAMATE", "inchikey": "RIPKPQCISZYLGE-HPZAERPSSA-N", "inchi": "InChI=1S/C38H65N5O7S/c1-23(2)19-29(30(44)20-26(7)34(46)42-32(24(3)4)35(47)40-21-27-15-13-12-14-16-27)39-22-31(45)28(17-18-51-11)41-36(48)33(25(5)6)43-37(49)50-38(8,9)10/h12-16,23-26,28-30,32-33,39,44H,17-22H2,1-11H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)/t26-,28-,29+,30+,32?,33+/m1/s1", "smiles": "CSCC[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)CN[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1"}, {"compound_id": 3226993, "pref_name": "1-PROPANESULFONIC ACID, 3-(TRIHYDROXYSILYL)-", "inchikey": "WYTQXLFLAMZNNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H10O6SSi/c4-10(5,6)2-1-3-11(7,8)9/h7-9H,1-3H2,(H,4,5,6)", "smiles": "O[Si](O)(O)CCCS(O)(=O)=O"}, {"compound_id": 3438557, "pref_name": "[1-(4-CHLORO-BENZOYL)-5-METHOXY-2METHYL 1H-INDOL-3-YL]ACETIC ACID 2-(2,4,6-TRIMETHYL-PHENYL)-ETHYL ESTER", "inchikey": "ITMQRVMFLKVHBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30ClNO4/c1-18-14-19(2)25(20(3)15-18)12-13-36-29(33)17-26-21(4)32(28-11-10-24(35-5)16-27(26)28)30(34)22-6-8-23(31)9-7-22/h6-11,14-16H,12-13,17H2,1-5H3", "smiles": "COc1ccc2c(c1)c(CC(=O)OCCc3c(C)cc(C)cc3C)c(C)n2C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3238799, "pref_name": "1,1'-[IMINOBIS(ETHANE-2,1-DIYLIMINOETHANE-2,1-DIYL)]BIS[2-AMINO-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE]", "inchikey": "UYAQFOXKLUQFHU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27N9O2/c15-13-20-11(24)9-22(13)7-5-18-3-1-17-2-4-19-6-8-23-10-12(25)21-14(23)16/h17-19H,1-10H2,(H2,15,20,24)(H2,16,21,25)", "smiles": "O=C1N=C(N)N(C1)CCNCCNCCNCCN2C(=NC(=O)C2)N"}, {"compound_id": 2321457, "pref_name": "AZD-8186", "inchikey": "LMJFJIDLEAWOQJ-CQSZACIVSA-N", "inchi": "InChI=1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1", "smiles": "C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12"}, {"compound_id": 3242746, "pref_name": "BENZENAMINE, 4-BUTYL-N-[(4-ETHOXYPHENYL)METHYLENE]-", "inchikey": "DBOAVDSSZWDGTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO/c1-3-5-6-16-7-11-18(12-8-16)20-15-17-9-13-19(14-10-17)21-4-2/h7-15H,3-6H2,1-2H3/b20-15+", "smiles": "CCCCc1ccc(cc1)N=Cc1ccc(OCC)cc1"}, {"compound_id": 3446956, "pref_name": "3-(1-(3-BROMOPHENYL)ETHOXY)-N-ETHYL-1-METHYL-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "UYNNRRBXKAQCQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24BrN3O2/c1-5-10-22(6-2)18(23)16-12-21(4)20-17(16)24-13(3)14-8-7-9-15(19)11-14/h7-9,11-13H,5-6,10H2,1-4H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OC(C)c2cccc(Br)c2"}, {"compound_id": 3222247, "pref_name": "BIS(SULFOSUCCINIMIDYL) SUBERATESODIUM SALT", "inchikey": "VYLDEYYOISNGST-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O14S2/c19-11-7-9(33(25,26)27)15(23)17(11)31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30)", "smiles": "O[S](=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)[S](O)(=O)=O)C1=O"}, {"compound_id": 3219289, "pref_name": "FENTHION OXON SULFONE", "inchikey": "VUTHWSUXEOILTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3", "smiles": "O=S(=O)(c1c(cc(OP(=O)(OC)OC)cc1)C)C"}, {"compound_id": 3253639, "pref_name": "1,2,3-TRIS(2,3-EPOXYPROPOXY)BENZENE", "inchikey": "CAXSADPQQPXXTP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18O6/c1-2-13(19-7-10-4-16-10)15(21-9-12-6-18-12)14(3-1)20-8-11-5-17-11/h1-3,10-12H,4-9H2", "smiles": "O(C1=CC=CC(OCC2OC2)=C1OCC3OC3)CC4OC4"}, {"compound_id": 3261541, "pref_name": "[[ISOPROPOXYMETHYLETHOXY]METHYLETHOXY]PROPANOL", "inchikey": "XODAJVNOMMSMNU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O4/c1-6-12(13)16-11(5)8-15-10(4)7-14-9(2)3/h9-13H,6-8H2,1-5H3", "smiles": "OC(OC(C)COC(C)COC(C)C)CC"}, {"compound_id": 3193273, "pref_name": "2-AMINO-O-CRESOL", "inchikey": "FLROJJGKUKLCAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-5-6(8)3-2-4-7(5)9/h2-4,9H,8H2,1H3", "smiles": "Cc1c(N)cccc1O"}, {"compound_id": 3453276, "pref_name": "5-(DIMETHYLAMINO)-2-(4-FLUOROPHENYL)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "SWXYAYKLWCTCEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15FN2S2/c1-16(2)12-7-17-13(9-15,18-8-12)10-3-5-11(14)6-4-10/h3-6,12H,7-8H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2ccc(F)cc2"}, {"compound_id": 3234458, "pref_name": "N-ANILINOPHTHALIMIDE", "inchikey": "SRSOPFHQIAZPOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O2/c17-13-11-8-4-5-9-12(11)14(18)16(13)15-10-6-2-1-3-7-10/h1-9,15H", "smiles": "C1=CC=C(C=C1)NN2C(=O)C3=CC=CC=C3C2=O"}, {"compound_id": 3428638, "pref_name": "SUCCINIC ACID MONO-[(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-(3-CARBOXY-PROPIONYLOXYMETHYL)-1-ISOPROPENYL-5A,5B,8,8,11A-PENTAMETHYL-ICOSAHYDRO-CYCLOPENTA[A]CHRYSEN-9-YL] ESTER ", "inchikey": "KVBSNHACBJJCBD-ONLIAXPOSA-N", "inchi": "InChI=1S/C38H58O8/c1-23(2)24-14-19-38(22-45-31(43)12-10-29(39)40)21-20-36(6)25(33(24)38)8-9-27-35(5)17-16-28(46-32(44)13-11-30(41)42)34(3,4)26(35)15-18-37(27,36)7/h24-28,33H,1,8-22H2,2-7H3,(H,39,40)(H,41,42)/t24-,25+,26-,27+,28-,33+,35-,36+,37+,38+/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 3250207, "pref_name": "DISODIUM 6-(ACETYLAMINO)-3-[[5-(ACETYLAMINO)-2-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "FDUUUOURFWZXLI-UHFFFAOYSA-L", "inchi": "InChI=1/C20H18N4O9S2.2Na/c1-10(25)21-13-4-3-12-7-18(35(31,32)33)19(20(27)15(12)8-13)24-23-16-9-14(22-11(2)26)5-6-17(16)34(28,29)30;;/h3-9,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C(N=NC2=C(O)C3=CC(=CC=C3C=C2S(=O)(=O)[O-])NC(=O)C)=C1)S(=O)(=O)[O-])C"}, {"compound_id": 3208206, "pref_name": "TETRASODIUM 7-[[4-[[4-[(SULPHONATOMETHYL)AMINO]PHENYL]AZO]PHENYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONATE", "inchikey": "RBZOZHMXUPXSKC-UHFFFAOYSA-J", "inchi": "InChI=1/C23H19N5O12S4.4Na/c29-41(30,31)13-24-14-1-3-15(4-2-14)25-26-16-5-7-17(8-6-16)27-28-18-9-20-21(22(10-18)43(35,36)37)11-19(42(32,33)34)12-23(20)44(38,39)40;;;;/h1-12,24H,13H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C(=CC(N=NC3=CC=C(N=NC4=CC=C(C=C4)NCS(=O)(=O)[O-])C=C3)=CC2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3236997, "pref_name": "ACETAMIDE, N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-4-METHOXY-5-[(PHENYLMETHYL)-2-PROPENYLAMINO]PHENYL]-", "inchikey": "YSZZWYQJLRICAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23BrN6O6/c1-4-10-30(15-17-8-6-5-7-9-17)22-13-20(27-16(2)33)21(14-24(22)38-3)28-29-25-19(26)11-18(31(34)35)12-23(25)32(36)37/h4-9,11-14H,1,10,15H2,2-3H3,(H,27,33)/b29-28+", "smiles": "COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CC=C)Cc1ccccc1"}, {"compound_id": 3442374, "pref_name": "O,O-DIMETHYL(4-CHLORO-3-METHYLPHENOXYACETOXY)(THIEN-2-YL)METHYLPHOSPHONATE ", "inchikey": "FBOSACKSMJIGGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClO6PS/c1-11-9-12(6-7-13(11)17)22-10-15(18)23-16(14-5-4-8-25-14)24(19,20-2)21-3/h4-9,16H,10H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)c(C)c1)c2cccs2"}, {"compound_id": 3256253, "pref_name": "1H,1H,11H-EICOSAFLUORO-1-UNDECANOL", "inchikey": "GJYLSFCFHFUODO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H4F20O/c12-2(13)4(16,17)6(20,21)8(24,25)10(28,29)11(30,31)9(26,27)7(22,23)5(18,19)3(14,15)1-32/h2,32H,1H2", "smiles": "C(C(F)(C(C(F)(C(C(F)(C(C(F)(C(C(F)(C(F)F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F)O"}, {"compound_id": 3255397, "pref_name": "2-BUTENE, 1-CHLORO-3-METHYL-", "inchikey": "JKXQKGNGJVZKFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3", "smiles": "CC(=CCCl)C"}, {"compound_id": 3457204, "pref_name": "(E)-ETHYL 3-(3 PYRIDYL)-2-BUTENOATE", "inchikey": "VMZIMOZQKLXCHR-VQHVLOKHSA-N", "inchi": "InChI=1S/C11H13NO2/c1-3-14-11(13)7-9(2)10-5-4-6-12-8-10/h4-8H,3H2,1-2H3/b9-7+", "smiles": "CCOC(=O)\\C=C(/C)\\c1cccnc1"}, {"compound_id": 3436250, "pref_name": "N-[3-(6-BROMO-COUMARIN-4-YLMETHOXY)-PHENYL]-ACETAMIDE", "inchikey": "QTSCWTNKBZECLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrNO4/c1-11(21)20-14-3-2-4-15(9-14)23-10-12-7-18(22)24-17-6-5-13(19)8-16(12)17/h2-9H,10H2,1H3,(H,20,21)", "smiles": "CC(=O)Nc1cccc(OCC2=CC(=O)Oc3ccc(Br)cc23)c1"}, {"compound_id": 3205390, "pref_name": "5,11-DIHYDRO-5-METHYL-10H-DIBENZ(B,F)AZEPIN-10-ONE", "inchikey": "WYGCMGHBEUGWNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c1-16-13-8-4-2-6-11(13)10-15(17)12-7-3-5-9-14(12)16/h2-9H,10H2,1H3", "smiles": "CN1c2ccccc2C(=O)Cc2c1cccc2"}, {"compound_id": 3257802, "pref_name": "2-PENTANONE, 5-(ETHYLAMINO)-", "inchikey": "CAEPSWSOZBVDEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO/c1-3-8-6-4-5-7(2)9/h8H,3-6H2,1-2H3", "smiles": "CCNCCCC(=O)C"}, {"compound_id": 3232787, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 8 EO", "inchikey": "VJBJCTQHNXOLMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-38-17-19-40-21-23-42-25-27-44-29-30-45-28-26-43-24-22-41-20-18-39-16-14-34(37)46-32-33(36)31-35/h33,35-36H,2-32H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3251499, "pref_name": "METHYL 4-(2,3-DIHYDROXY-4-METHOXY-6-METHOXYCARBONYLPHENYL)-7-METHOXY-1,3-BENZODIOXOLE-5-CARBOXYLATE", "inchikey": "YVOKQKHMISVOBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O10/c1-24-10-5-8(18(22)26-3)12(15(21)14(10)20)13-9(19(23)27-4)6-11(25-2)16-17(13)29-7-28-16/h5-6,20-21H,7H2,1-4H3", "smiles": "COc1cc(c(c2c(cc(c3c2OCO3)OC)C(=O)OC)c(c1O)O)C(=O)OC"}, {"compound_id": 3227415, "pref_name": "1,2,3,4-TETRAHYDROBENZO[H]QUINOLIN-3-OL", "inchikey": "WKJMQLMWPMZUQH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13NO/c15-11-7-10-6-5-9-3-1-2-4-12(9)13(10)14-8-11/h1-6,11,14-15H,7-8H2", "smiles": "OC1CNC=2C=3C=CC=CC3C=CC2C1"}, {"compound_id": 3213358, "pref_name": "ANDROST-4-ENE-3,11,17-TRIONE", "inchikey": "RZRPTBIGEANTGU-IRIMSJTPSA-N", "inchi": "InChI=1/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3", "smiles": "O=C1C=C2CCC3C(C(=O)CC4(C(=O)CCC34)C)C2(C)CC1"}, {"compound_id": 3457951, "pref_name": "5-[3-(4-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]-2H-TETRAZOLE", "inchikey": "MWQOBKPEIAFPNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N6O/c1-24-14-9-7-12(8-10-14)16-15(17-18-21-22-19-17)11-23(20-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,21,22)", "smiles": "COc1ccc(cc1)c2nn(cc2c3nn[nH]n3)c4ccccc4"}, {"compound_id": 3237351, "pref_name": "5-[(1-CARBOXY-2-CYANOETHYL)IMINO]-5-HYDROXYNORVALINE", "inchikey": "QUAADUAOVLZBJM-WDSKDSINSA-N", "inchi": "InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1", "smiles": "C(CC(=O)N[C@@H](CC#N)C(=O)O)[C@@H](C(=O)O)N"}, {"compound_id": 3195920, "pref_name": "PERFLUOROGLUTARONITRILE", "inchikey": "YDLOFKOZJGMQBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C5F6N2/c6-3(7,1-12)5(10,11)4(8,9)2-13", "smiles": "N#CC(F)(F)C(F)(F)C(F)(F)C#N"}, {"compound_id": 3208784, "pref_name": "4-(3,3-DIMETHYLBICYCLO[2.2.1]HEPT-2-YL)-2-METHYLBUTYL ACETATE", "inchikey": "FZRIZMYSJCHODH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O2/c1-11(10-18-12(2)17)5-8-15-13-6-7-14(9-13)16(15,3)4/h11,13-15H,5-10H2,1-4H3", "smiles": "O=C(OCC(C)CCC1C2CCC(C2)C1(C)C)C"}, {"compound_id": 3243864, "pref_name": "(R)-4-[4-[(TRIMETHYLSILYL)OXY]PHENYL]OXAZOLIDINE-2,5-DIONE", "inchikey": "GMNTZWSXAJRPQV-SNVBAGLBSA-N", "inchi": "InChI=1/C12H15NO4Si/c1-18(2,3)17-9-6-4-8(5-7-9)10-11(14)16-12(15)13-10/h4-7,10H,1-3H3,(H,13,15)", "smiles": "O=C1OC(=O)C(N1)C2=CC=C(O[Si](C)(C)C)C=C2"}, {"compound_id": 3234271, "pref_name": "HOMOCAPSAICIN II", "inchikey": "MLJGZARGNROKAC-VQHVLOKHSA-N", "smiles": "CCC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC"}, {"compound_id": 3239681, "pref_name": "JANTHITREM E", "inchikey": "TVRIMSLYKUNOPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3", "smiles": "CC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O"}, {"compound_id": 2127347, "pref_name": "METHYLERGONOVINE", "inchikey": "UNBRKDKAWYKMIV-QWQRMKEZSA-N", "inchi": "InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1", "smiles": "CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1"}, {"compound_id": 3248257, "pref_name": "3-((1,3-DIOXO-3-(3-((1-OXOOCTADECYL)AMINO)PHENYL)PROPYL)AMINO)-4-METHOXYBENZENESULPHONIC ACID", "inchikey": "WBRNAYOLDDFLPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H50N2O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-33(38)35-28-20-18-19-27(24-28)31(37)26-34(39)36-30-25-29(44(40,41)42)22-23-32(30)43-2/h18-20,22-25H,3-17,21,26H2,1-2H3,(H,35,38)(H,36,39)(H,40,41,42)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)Nc1cccc(c1)C(=O)CC(=O)Nc1c(OC)ccc(c1)S(=O)(=O)O"}, {"compound_id": 3221591, "pref_name": "ISONONYL METHACRYLATE", "inchikey": "XFZOHDFQOOTHRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-11(2)9-7-5-6-8-10-15-13(14)12(3)4/h11H,3,5-10H2,1-2,4H3", "smiles": "CC(C)CCCCCCOC(=O)C(=C)C"}, {"compound_id": 3429877, "pref_name": "1-(2,4-DICHLOROPHENYL)-3-(4-(METHYLTHIO)PHENYL)PROP-2-EN-1-ONE ", "inchikey": "LGQNQTIOCRYYHB-RUDMXATFSA-N", "inchi": "InChI=1S/C16H12Cl2OS/c1-20-13-6-2-11(3-7-13)4-9-16(19)14-8-5-12(17)10-15(14)18/h2-10H,1H3/b9-4+", "smiles": "CSc1ccc(\\C=C\\C(=O)c2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3223676, "pref_name": "PROPYL(2-(2,4,6-TRICHLOROPHENOXY)ETHYL)CARBAMOYL CHLORIDE", "inchikey": "NRYIEUFYGYSGDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13Cl4NO2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3", "smiles": "CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)Cl"}, {"compound_id": 3232046, "pref_name": "6-QUINOLINAMINE, N,N,2-TRIMETHYL-", "inchikey": "JGRWYZQONRFIFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2/c1-9-4-5-10-8-11(14(2)3)6-7-12(10)13-9/h4-8H,1-3H3", "smiles": "CN(C)c1cc2ccc(C)nc2cc1"}, {"compound_id": 3220746, "pref_name": "2,5-BIS-ISOCYANATOMETHYL-BICYCLO[2.2.1]HEPTANE", "inchikey": "LEAAXJONQWQISB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O2/c14-6-12-4-10-2-8-1-9(10)3-11(8)5-13-7-15/h8-11H,1-5H2", "smiles": "O=C=NCC1CC2CC1CC2CN=C=O"}, {"compound_id": 3203863, "pref_name": "3-(4-TERT-BUTYLPHENYL)PROPANAL", "inchikey": "FZJUFJKVIYFBSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3", "smiles": "CC(C)(C)c1ccc(CCC=O)cc1"}, {"compound_id": 3431232, "pref_name": "4-(5-BROMO-3-PHENYL-1H-INDOL-2-YL)BENZENESULFONAMIDE", "inchikey": "BKVFZJIRCUBYGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15BrN2O2S/c21-15-8-11-18-17(12-15)19(13-4-2-1-3-5-13)20(23-18)14-6-9-16(10-7-14)26(22,24)25/h1-12,23H,(H2,22,24,25)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2[nH]c3ccc(Br)cc3c2c4ccccc4"}, {"compound_id": 3443032, "pref_name": "1,3-DIMETHYL-10H-ACRIDINONE", "inchikey": "NRODHQKBDDFDLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c1-9-7-10(2)14-13(8-9)16-12-6-4-3-5-11(12)15(14)17/h3-8H,1-2H3,(H,16,17)", "smiles": "Cc1cc(C)c2C(=O)c3ccccc3Nc2c1"}, {"compound_id": 3231724, "pref_name": "BENZENAMINE, 4-IODO-", "inchikey": "VLVCDUSVTXIWGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2", "smiles": "Nc1ccc(I)cc1"}, {"compound_id": 3204714, "pref_name": "FEDRILATE", "inchikey": "RDEOYUSTRWNWLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29NO4/c1-17(7-10-21-11-15-24-16-12-21)25-19(22)20(8-13-23-14-9-20)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3", "smiles": "CC(CCN1CCOCC1)OC(=O)C1(CCOCC1)c1ccccc1"}, {"compound_id": 3195380, "pref_name": "2-ISOPROPYL-N,N,2-TRIMETHYLHEXANAMIDE", "inchikey": "RNTPPLUFUHIOOM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25NO/c1-7-8-9-12(4,10(2)3)11(14)13(5)6/h10H,7-9H2,1-6H3", "smiles": "O=C(N(C)C)C(C)(CCCC)C(C)C"}, {"compound_id": 3209658, "pref_name": "METHYL TETRAHYDROFURFURYL ETHER", "inchikey": "IEOPZUMPHCZMCS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-7-5-6-3-2-4-8-6/h6H,2-5H2,1H3", "smiles": "O(C)CC1OCCC1"}, {"compound_id": 3235944, "pref_name": "DIISOBUTYLAMINE", "inchikey": "NJBCRXCAPCODGX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3", "smiles": "N(CC(C)C)CC(C)C"}, {"compound_id": 3455727, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[3-CHLORO-4-(3,3-DICHLORO-2-PROPENYLOXY)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "CXLFQIFTGPSVFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl3IN2O5S/c1-22(2,12-34(3,31)32)28-21(30)19-14(5-4-6-16(19)26)20(29)27-13-7-8-17(15(23)11-13)33-10-9-18(24)25/h4-9,11H,10,12H2,1-3H3,(H,27,29)(H,28,30)", "smiles": "CC(C)(CS(=O)(=O)C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)c(Cl)c2"}, {"compound_id": 3196779, "pref_name": "MENTHYL PCA", "inchikey": "SLHPMAOXNSLXEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO3/c1-9(2)11-5-4-10(3)8-13(11)19-15(18)12-6-7-14(17)16-12/h9-13H,4-8H2,1-3H3,(H,16,17)/t10-,11+,12+,13-/m1/s1", "smiles": "C[C@@H]1CC[C@@H](C(C)C)[C@@H](C1)OC(=O)[C@@H]2CCC(=O)N2"}, {"compound_id": 3439233, "pref_name": "7-(4-{4-[(2,4-DIHYDROXY-BENZYLIDENE)-AMINO]-PHENYLAMINO}-6-DIMETHYLAMINO-[1,3,5]TRIAZIN-2-YLOXY)-4-METHYL-CHROMEN-2-ONE", "inchikey": "BOZBQBCEQNHWST-WKULSOCRSA-N", "inchi": "InChI=1S/C28H24N6O5/c1-16-12-25(37)39-24-14-21(10-11-22(16)24)38-28-32-26(31-27(33-28)34(2)3)30-19-7-5-18(6-8-19)29-15-17-4-9-20(35)13-23(17)36/h4-15,35-36H,1-3H3,(H,30,31,32,33)/b29-15+", "smiles": "CN(C)c1nc(Nc2ccc(cc2)\\N=C\\c3ccc(O)cc3O)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n1"}, {"compound_id": 3459368, "pref_name": "4-{6'-(6''-BROMOCOUMARIN-3''-YL)-IMIDAZO-[2,1-B][1,3,4]THIADIAZOL-2'-YL}-3-P-TOLYLSYDNONE", "inchikey": "KHASVMZNCCYFKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12BrN5O4S/c1-11-2-5-14(6-3-11)28-18(21(30)32-26-28)19-25-27-10-16(24-22(27)33-19)15-9-12-8-13(23)4-7-17(12)31-20(15)29/h2-10H,1H3", "smiles": "Cc1ccc(cc1)n2n[o+]c([O-])c2c3nn4cc(nc4s3)C5=Cc6cc(Br)ccc6OC5=O"}, {"compound_id": 3429282, "pref_name": "2-(1H-BENZOIMIDAZOL-2-YL)-PHENOL ", "inchikey": "XWXMGTIHBYFTIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,16H,(H,14,15)", "smiles": "Oc1ccccc1c2nc3ccccc3[nH]2"}, {"compound_id": 3260025, "pref_name": "1-ETHYL-2-[5-(1-ETHYL-2(1H)-QUINOLYLIDENE)PENTA-1,3-DIENYL]QUINOLINIUM IODIDE", "inchikey": "ZFYDGPJXMYCXNV-UHFFFAOYSA-M", "inchi": "InChI=1/C27H27N2.HI/c1-3-28-24(20-18-22-12-8-10-16-26(22)28)14-6-5-7-15-25-21-19-23-13-9-11-17-27(23)29(25)4-2;/h5-21H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].C(=CC=C1C=CC=2C=CC=CC2N1CC)C=CC=3C=CC=4C=CC=CC4[N+]3CC"}, {"compound_id": 3433810, "pref_name": "5-AMINO-3-(BENZYLTHIO)-1-PHENYL-6-(PHENYLAMINO)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "FQKCFNZHMCEABO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N6OS/c25-29-23(31)20-21(27-24(29)26-18-12-6-2-7-13-18)30(19-14-8-3-9-15-19)28-22(20)32-16-17-10-4-1-5-11-17/h1-15H,16,25H2,(H,26,27)", "smiles": "NN1C(=Nc2c(C1=O)c(SCc3ccccc3)nn2c4ccccc4)Nc5ccccc5"}, {"compound_id": 3213783, "pref_name": "QUERCETAGETIN", "inchikey": "ZVOLCUVKHLEPEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H", "smiles": "Oc1ccc(cc1O)c1c(O)c(=O)c2c(o1)cc(O)c(O)c2O"}, {"compound_id": 3447835, "pref_name": "(5S)-3-ACETYL-5-SEC-BUTYL-5-METHYLPYRROLIDINE-2,4-DIONE", "inchikey": "CTPVTYUWAWWLOZ-OAKPIHDFSA-N", "inchi": "InChI=1S/C11H17NO3/c1-5-6(2)11(4)9(14)8(7(3)13)10(15)12-11/h6,8H,5H2,1-4H3,(H,12,15)/t6?,8?,11-/m0/s1", "smiles": "CCC(C)[C@]1(C)NC(=O)C(C(=O)C)C1=O"}, {"compound_id": 3251180, "pref_name": "2,3-DIMETHOXY-5-(N-METHYLSULPHAMOYL)BENZOIC ACID, ANHYDRIDE WITH ETHYL HYDROGEN CARBONATE", "inchikey": "KBJZPJQIRAGVPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO8S/c1-5-21-13(16)22-12(15)9-6-8(23(17,18)14-2)7-10(19-3)11(9)20-4/h6-7,14H,5H2,1-4H3", "smiles": "CCOC(=O)OC(=O)C1=C(OC)C(OC)=CC(=C1)S(=O)(=O)NC"}, {"compound_id": 3217806, "pref_name": "2,2'-ETHYLENEDIOXYDIETHYL BIS(2-ETHYLBUTYRATE)", "inchikey": "JEYLQCXBYFQJRO-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O6/c1-5-15(6-2)17(19)23-13-11-21-9-10-22-12-14-24-18(20)16(7-3)8-4/h15-16H,5-14H2,1-4H3", "smiles": "O=C(OCCOCCOCCOC(=O)C(CC)CC)C(CC)CC"}, {"compound_id": 3437335, "pref_name": "3-METHYL-7-HRDOXY-2-(4' N,N-DIMETHYLPHENYL)BENZOPYRON-4-ONE", "inchikey": "QOOKKPAONXLLBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO3/c1-11-17(21)15-9-8-14(20)10-16(15)22-18(11)12-4-6-13(7-5-12)19(2)3/h4-10,20H,1-3H3", "smiles": "CN(C)c1ccc(cc1)C2=C(C)C(=O)c3ccc(O)cc3O2"}, {"compound_id": 3253573, "pref_name": "BENZENESULFONAMIDE, 3-NITRO-4-(PHENYLAMINO)-", "inchikey": "JNMYHXDAWVTDMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O4S/c13-20(18,19)10-6-7-11(12(8-10)15(16)17)14-9-4-2-1-3-5-9/h1-8,14H,(H2,13,18,19)", "smiles": "NS(=O)(=O)c1cc(c(Nc2ccccc2)cc1)[N+](=O)[O-]"}, {"compound_id": 3223742, "pref_name": "ACETIC ACID, ISONONYL ESTER", "inchikey": "LJSJTXAZFHYHMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-10(2)8-6-4-5-7-9-13-11(3)12/h10H,4-9H2,1-3H3", "smiles": "CC(C)CCCCCCOC(C)=O"}, {"compound_id": 3226095, "pref_name": "PENTAN-2-YL ACETATE", "inchikey": "GQKZRWSUJHVIPE-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3/t6-/m0/s1", "smiles": "CCCC(C)OC(=O)C"}, {"compound_id": 2323827, "pref_name": "NAFAMOSTAT MESYLATE", "inchikey": "SRXKIZXIRHMPFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O2.2CH4O3S/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23;2*1-5(2,3)4/h1-10H,(H3,20,21)(H4,22,23,24);2*1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.CS(=O)(=O)O.N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1"}, {"compound_id": 2126006, "pref_name": "BIZELESIN", "inchikey": "FONKWHRXTPJODV-DNQXCXABSA-N", "inchi": "InChI=1S/C43H36Cl2N8O5/c1-19-15-46-39-33(54)11-31-37(35(19)39)23(13-44)17-52(31)41(56)29-9-21-7-25(3-5-27(21)50-29)48-43(58)49-26-4-6-28-22(8-26)10-30(51-28)42(57)53-18-24(14-45)38-32(53)12-34(55)40-36(38)20(2)16-47-40/h3-12,15-16,23-24,46-47,50-51,54-55H,13-14,17-18H2,1-2H3,(H2,48,49,58)/t23-,24-/m1/s1", "smiles": "Cc1c[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5[nH]cc(C)c65)cc4c3)ccc2[nH]1"}, {"compound_id": 3456034, "pref_name": "2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N-ETHYL-N-METHYLNICOTINAMIDE", "inchikey": "BYUFJNILVDHKLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N6O6S/c1-5-22(2)14(23)10-7-6-8-17-13(10)29(25,26)21-16(24)20-15-18-11(27-3)9-12(19-15)28-4/h6-9H,5H2,1-4H3,(H2,18,19,20,21,24)", "smiles": "CCN(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3218325, "pref_name": "2-CYANOETHYL PROP-2-ENOATE", "inchikey": "AEPWOCLBLLCOGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h2H,1,3,5H2", "smiles": "C=CC(=O)OCCC#N"}, {"compound_id": 3213435, "pref_name": "2-METHYLHEXADECYL ACRYLATE", "inchikey": "TZKZJBWLAVPBPR-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19(3)18-22-20(21)5-2/h5,19H,2,4,6-18H2,1,3H3", "smiles": "O=C(OCC(C)CCCCCCCCCCCCCC)C=C"}, {"compound_id": 3253583, "pref_name": "PENTACHLOROBENZENE", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H", "smiles": "c(c(c(c(c1Cl)Cl)Cl)Cl)(c1)Cl"}, {"compound_id": 3222264, "pref_name": "ETHYL METHACRYLATE-METHYL ACRYLATE COPOLYMER", "inchikey": "OJQVSHKYLQWSRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2.C4H6O2/c1-4-8-6(7)5(2)3;1-3-4(5)6-2/h2,4H2,1,3H3;3H,1H2,2H3", "smiles": "COC(=O)C=C.CCOC(=O)C(C)=C"}, {"compound_id": 3242989, "pref_name": "1,2,3,6-TETRAHYDRO-1-METHYL-4-(2-METHYL-1,3-DIOXOLAN-2-YL)PYRIDINE", "inchikey": "DXFHTTURPLMPOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO2/c1-10(12-7-8-13-10)9-3-5-11(2)6-4-9/h3H,4-8H2,1-2H3", "smiles": "CN1CCC(=CC1)C1(C)OCCO1"}, {"compound_id": 3209317, "pref_name": "6-METHYL-2,3,8-TRICHLORODIBENZOFURAN", "inchikey": "MXSSAYWAAVVQCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl3O/c1-6-2-7(14)3-9-8-4-10(15)11(16)5-12(8)17-13(6)9/h2-5H,1H3", "smiles": "Cc1cc(Cl)cc2c3cc(Cl)c(Cl)cc3oc12"}, {"compound_id": 3453637, "pref_name": "S-SEC-BUTYL O-ETHYL 3-METHYL-2,4-DIOXOIMIDAZOLIDIN-1-YLPHOSPHONOTHIOATE", "inchikey": "HDFRCZICIXJLBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N2O4PS/c1-5-8(3)18-17(15,16-6-2)12-7-9(13)11(4)10(12)14/h8H,5-7H2,1-4H3", "smiles": "CCOP(=O)(SC(C)CC)N1CC(=O)N(C)C1=O"}, {"compound_id": 3239693, "pref_name": "ACETONITRILE, CYCLOHEXYLIDENE-", "inchikey": "VLRQRRQHXZCEDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h6H,1-5H2", "smiles": "N#CC=C1CCCCC1"}, {"compound_id": 3205459, "pref_name": "STYRENE-MALEIC ACID COPOLYMER", "inchikey": "LFWGYTIGZICTTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8.C4H4O4/c1-2-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8/h2-7H,1H2;1-2H,(H,5,6)(H,7,8)", "smiles": "C=CC1=CC=CC=C1.[H]C(=C([H])C(O)=O)C(O)=O"}, {"compound_id": 3256057, "pref_name": "6-BROMO-2,3-DIHYDRO-1,4-BENZODIOXIN", "inchikey": "LFCURAJBHDNUNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2", "smiles": "Brc1cc2c(OCCO2)cc1"}, {"compound_id": 2127794, "pref_name": "PF-06459988", "inchikey": "ODMXWZROLKITMS-RISCZKNCSA-N", "inchi": "InChI=1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1", "smiles": "C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1"}, {"compound_id": 3224708, "pref_name": "4-CYCLOPROPYL-6-METHYL-PYRIMIDINE-2-YLAMINE", "inchikey": "KPMMRZPKAYBHME-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3/c1-5-4-7(6-2-3-6)11-8(9)10-5/h4,6H,2-3H2,1H3,(H2,9,10,11)", "smiles": "Cc1cc(nc(N)n1)C1CC1"}, {"compound_id": 3449318, "pref_name": "ETHYL 4-[(1-BENZYLINDOL-2-YL)METHOXY]BENZOATE", "inchikey": "WDTNYGXFLDJQMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23NO3/c1-2-28-25(27)20-12-14-23(15-13-20)29-18-22-16-21-10-6-7-11-24(21)26(22)17-19-8-4-3-5-9-19/h3-16H,2,17-18H2,1H3", "smiles": "CCOC(=O)c1ccc(OCc2cc3ccccc3n2Cc4ccccc4)cc1"}, {"compound_id": 3246801, "pref_name": "TRISODIUM 2-[(4-CHLORO-6-METHOXY-1,3,5-TRIAZIN-2-YL)AMINO]-5-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZENE-1,4-DISULPHONATE", "inchikey": "AGFKGCBQQDZVOK-UHFFFAOYSA-K", "inchi": "InChI=1/C20H17ClN8O11S3.3Na/c1-9-16(17(30)29(28-9)10-3-5-11(6-4-10)41(31,32)33)27-26-13-8-14(42(34,35)36)12(7-15(13)43(37,38)39)22-19-23-18(21)24-20(25-19)40-2;;;/h3-8,16H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,22,23,24,25);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC=2C=C(C(=CC2S(=O)(=O)[O-])NC=3N=C(Cl)N=C(N3)OC)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-]"}, {"compound_id": 3438088, "pref_name": "4-BENZOYL-1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-1H-PYRAZOL-3(2H)-ONE", "inchikey": "ZXDQEEWIYKWQDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14Cl2N2O3/c23-15-6-10-17(11-7-15)25-21(28)19(20(27)14-4-2-1-3-5-14)22(29)26(25)18-12-8-16(24)9-13-18/h1-13,28H", "smiles": "OC1=C(C(=O)c2ccccc2)C(=O)N(N1c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3205859, "pref_name": "2,5-DIISOPROPYL-3,4-XYLENOL", "inchikey": "MEWKMHMKBLDOOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-8(2)12-7-13(15)14(9(3)4)11(6)10(12)5/h7-9,15H,1-6H3", "smiles": "CC(C)c1c(C)c(C)c(C(C)C)c(O)c1"}, {"compound_id": 2128112, "pref_name": "SAFINAMIDE", "inchikey": "NEMGRZFTLSKBAP-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1", "smiles": "C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O"}, {"compound_id": 3217590, "pref_name": "MAZAPERTINE", "inchikey": "ZKZFPRUSWCYSGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H35N3O2/c1-21(2)31-25-12-5-4-11-24(25)28-17-15-27(16-18-28)20-22-9-8-10-23(19-22)26(30)29-13-6-3-7-14-29/h4-5,8-12,19,21H,3,6-7,13-18,20H2,1-2H3", "smiles": "CC(C)Oc1ccccc1N2CCN(CC2)Cc3cccc(c3)C(=O)N4CCCCC4"}, {"compound_id": 3222494, "pref_name": "[3-[N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YLMETHYL)-4-METHYLANILINO]PHENYL] HYDROGEN SULFATE", "inchikey": "NJXRFXGANNWYRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O4S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(11-15)24-25(21,22)23/h2-8,11H,9-10,12H2,1H3,(H,18,19)(H,21,22,23)", "smiles": "Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(c1)OS(=O)(=O)O"}, {"compound_id": 3430088, "pref_name": "2-(6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-YL)ETHYL FORMATE", "inchikey": "AUZXOWYWPAMYTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-12(2)10-4-3-9(11(12)7-10)5-6-14-8-13/h3,8,10-11H,4-7H2,1-2H3", "smiles": "CC1(C)C2CC=C(CCOC=O)C1C2"}, {"compound_id": 3197199, "pref_name": "HEXADECYL 4-CHLOROBUTYRATE", "inchikey": "AIPUZHUOTILFRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-20(22)17-16-18-21/h2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCCl"}, {"compound_id": 3452725, "pref_name": "7-(4-(7-PHENOXYHEPTYL)PIPERAZIN-1-YL)HEPTAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "DCSVTGJGNXHTLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H43N3O.3ClH/c25-16-10-3-1-4-11-17-26-19-21-27(22-20-26)18-12-5-2-6-13-23-28-24-14-8-7-9-15-24;;;/h7-9,14-15H,1-6,10-13,16-23,25H2;3*1H", "smiles": "Cl.Cl.Cl.NCCCCCCCN1CCN(CCCCCCCOc2ccccc2)CC1"}, {"compound_id": 3256146, "pref_name": "10-UNDECENYL 4-HYDROXYBENZOATE", "inchikey": "SBWNIDJZZHJWOD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H26O3/c1-2-3-4-5-6-7-8-9-10-15-21-18(20)16-11-13-17(19)14-12-16/h2,11-14,19H,1,3-10,15H2", "smiles": "O=C(OCCCCCCCCCC=C)C1=CC=C(O)C=C1"}, {"compound_id": 3446035, "pref_name": "(S)-3-(1-BENZYL-3-(3-CHLORO-4-METHYLPHENYL)UREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "PUWPPBKWBYOEQY-LKAHAZCJSA-N", "inchi": "InChI=1S/C26H32ClN3O6/c1-15-10-11-17(12-18(15)27)29-25(32)30(14-16-8-6-5-7-9-16)19(13-20(28)31)21-22(33-4)23-24(34-21)36-26(2,3)35-23/h5-12,19,21-24H,13-14H2,1-4H3,(H2,28,31)(H,29,32)/t19-,21+,22-,23+,24+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(Cc3ccccc3)C(=O)Nc4ccc(C)c(Cl)c4"}, {"compound_id": 2125747, "pref_name": "ALOSETRON", "inchikey": "JSWZEAMFRNKZNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)", "smiles": "Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O"}, {"compound_id": 2321623, "pref_name": "SODIUM CHOLATE", "inchikey": "IDTKYULNNHHWBS-OQOFIJTASA-M", "inchi": "InChI=1S/C25H42O5.Na/c1-14(5-8-22(29)30)17-6-7-18-24(17,3)21(28)13-19-23(2)10-9-16(26)11-15(23)12-20(27)25(18,19)4;/h14-21,26-28H,5-13H2,1-4H3,(H,29,30);/q;+1/p-1/t14-,15+,16-,17-,18-,19-,20-,21+,23+,24-,25+;/m1./s1", "smiles": "C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@@H](O)[C@@]21C.[Na+]"}, {"compound_id": 3245097, "pref_name": "HEXADECANOL", "inchikey": "JIMMILCKVYOFET-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O/c1-3-5-6-7-8-9-10-11-12-13-15-16(17)14-4-2/h16-17H,3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCC(O)CCC"}, {"compound_id": 3261865, "pref_name": "4-METHYLPENTYL ACRYLATE", "inchikey": "BDMYQVMQTKUZNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-4-9(10)11-7-5-6-8(2)3/h4,8H,1,5-7H2,2-3H3", "smiles": "CC(C)CCCOC(=O)C=C"}, {"compound_id": 3429616, "pref_name": "O-CHLORO-N6-BENZYLADENOSINE ", "inchikey": "AIFYZXYYAFRRQV-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H18ClN5O4/c18-10-4-2-1-3-9(10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccccc4Cl)ncnc23"}, {"compound_id": 3252886, "pref_name": "OCTYL L-CYSTEINATE HYDROCHLORIDE", "inchikey": "HVUOVEPPHLYCKA-PPHPATTJSA-N", "inchi": "InChI=1/C11H23NO2S.ClH/c1-2-3-4-5-6-7-8-14-11(13)10(12)9-15;/h10,15H,2-9,12H2,1H3;1H", "smiles": "Cl.O=C(OCCCCCCCC)C(N)CS"}, {"compound_id": 3432650, "pref_name": "FENCHYL ALCOHOL", "inchikey": "IAIHUHQCLTYTSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3", "smiles": "CC12CCC(C1)C(C)(C)C2O"}, {"compound_id": 3201789, "pref_name": "IMURACETAM", "inchikey": "WMKONRFEZGAHTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O3/c16-9-3-1-5-14(9)7-12-11(18)13-8-15-6-2-4-10(15)17/h1-8H2,(H2,12,13,18)", "smiles": "O=C1CCCN1CNC(=O)NCN2CCCC2=O"}, {"compound_id": 3201386, "pref_name": "PROPANAMIDE, N-(3-FLUOROPHENYL)-N-[1-(2-PHENYLETHYL)-4-PIPERIDINYL]-", "inchikey": "SLTQVWMQISKVDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27FN2O/c1-2-22(26)25(21-10-6-9-19(23)17-21)20-12-15-24(16-13-20)14-11-18-7-4-3-5-8-18/h3-10,17,20H,2,11-16H2,1H3", "smiles": "CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC(=CC=C3)F"}, {"compound_id": 3240919, "pref_name": "N,N'-[METHYLENEDI(4,1-PHENYLENE)]BIS(N'-OCTYLUREA)", "inchikey": "CWSYHECTOJPFDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H48N4O2/c1-3-5-7-9-11-13-23-32-30(36)34-28-19-15-26(16-20-28)25-27-17-21-29(22-18-27)35-31(37)33-24-14-12-10-8-6-4-2/h15-22H,3-14,23-25H2,1-2H3,(H2,32,34,36)(H2,33,35,37)", "smiles": "CCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCC)cc2)cc1"}, {"compound_id": 3442388, "pref_name": "(DIMETHOXYPHOSPHORYL)(FURAN-2-YL)METHYL 2-(4-CHLOROPHENOXY)ACETATE ", "inchikey": "ZCWCUTAJPXUIDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClO7P/c1-19-24(18,20-2)15(13-4-3-9-21-13)23-14(17)10-22-12-7-5-11(16)6-8-12/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1)c2occc2"}, {"compound_id": 3225426, "pref_name": "1,4-DIHYDRO-3,5-DIIODO-4-OXOPYRIDINE-2,6-DICARBOXYLIC ACID", "inchikey": "HXICYCRHINUFJM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3I2NO5/c8-1-3(6(12)13)10-4(7(14)15)2(9)5(1)11/h(H,10,11)(H,12,13)(H,14,15)", "smiles": "O=C(O)C=1NC(C(=O)O)=C(I)C(=O)C1I"}, {"compound_id": 2324165, "pref_name": "ETHYL CHLORIDE", "inchikey": "HRYZWHHZPQKTII-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3", "smiles": "CCCl"}, {"compound_id": 3244767, "pref_name": "2,6-DI-TERT-BUTYLPHENOL", "inchikey": "DKCPKDPYUFEZCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3", "smiles": "CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O"}, {"compound_id": 3435569, "pref_name": "1-(5-(5-(4-CHLOROPHENYL)FURAN-2-YL)-2-PHENYL-1,3,4-OXADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "GIXXVOSWEFBQJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN2O3/c1-13(24)23-20(15-5-3-2-4-6-15)26-19(22-23)18-12-11-17(25-18)14-7-9-16(21)10-8-14/h2-12,20H,1H3", "smiles": "CC(=O)N1N=C(OC1c2ccccc2)c3oc(cc3)c4ccc(Cl)cc4"}, {"compound_id": 3203251, "pref_name": "A,A,A,4-TETRAFLUORO-O-TOLUIDINE", "inchikey": "LRCQLCWUUBSUOY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5F4N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2", "smiles": "FC1=CC=C(N)C(=C1)C(F)(F)F"}, {"compound_id": 3240542, "pref_name": "PENTACHLOROETHANE", "inchikey": "BNIXVQGCZULYKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H", "smiles": "ClC(Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3240238, "pref_name": "2-HYDROXY-2,3',4'-TRIMETHYLPROPIOPHENONE", "inchikey": "CWMPTHCXPDLJNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-8-5-6-10(7-9(8)2)11(13)12(3,4)14/h5-7,14H,1-4H3", "smiles": "Cc1c(C)cc(cc1)C(=O)C(C)(C)O"}, {"compound_id": 3232289, "pref_name": "3-PHENYLPYRIDINE", "inchikey": "HJKGBRPNSJADMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H", "smiles": "c1ccc(cc1)c1cccnc1"}, {"compound_id": 3198959, "pref_name": "HEXADECANOIC ANHYDRIDE", "inchikey": "QWZBEFCPZJWDKC-UHFFFAOYSA-N", "inchi": "InChI=1/C32H62O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)35-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3", "smiles": "O=C(OC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3433529, "pref_name": "4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXYLIC ACID", "inchikey": "SPWAXXURWTXASK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2S/c1-4-5(8(11)12)2-3-6-7(4)9-10-13-6/h2-3H,1H3,(H,11,12)", "smiles": "Cc1c(ccc2snnc12)C(=O)O"}, {"compound_id": 3443544, "pref_name": "(5E)-6-[3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]-4-OXOHEX-5-ENOIC ACID", "inchikey": "MCSTVVGFONMCTF-DHZHZOJOSA-N", "inchi": "InChI=1S/C21H17ClN2O3/c22-17-9-6-15(7-10-17)21-16(8-11-19(25)12-13-20(26)27)14-24(23-21)18-4-2-1-3-5-18/h1-11,14H,12-13H2,(H,26,27)/b11-8+", "smiles": "OC(=O)CCC(=O)\\C=C\\c1cn(nc1c2ccc(Cl)cc2)c3ccccc3"}, {"compound_id": 3439883, "pref_name": "(2E)-1-(3-CHLOROTHIOPHEN-2-YL)-3-(4-PIPERIDIN-1-YLPHENYL)PROP-2-EN-1-ONE", "inchikey": "QFVGPABOTQMSSV-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H18ClNOS/c19-16-10-13-22-18(16)17(21)9-6-14-4-7-15(8-5-14)20-11-2-1-3-12-20/h4-10,13H,1-3,11-12H2/b9-6+", "smiles": "Clc1ccsc1C(=O)\\C=C\\c2ccc(cc2)N3CCCCC3"}, {"compound_id": 3213693, "pref_name": "DIMETHYL 3,4-DIHYDROXY-1H-PYRROLE-2,5-DICARBOXYLATE", "inchikey": "QCPBGHYMHYWRHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO6/c1-14-7(12)3-5(10)6(11)4(9-3)8(13)15-2/h9-11H,1-2H3", "smiles": "COC(=O)C1=C(C(=C(N1)C(=O)OC)O)O"}, {"compound_id": 3427818, "pref_name": "1,3-DIMETHYL-9-(4-(4-PHENYLPIPERAZIN-1-YL)BUTYL)-6,7,8,9-TETRAHYDROPYRIMIDO[1,2-F]PURINE-2,4(1H,3H)-DIONE ", "inchikey": "MHMIJKZAFZPTOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33N7O2/c1-26-21-20(22(32)27(2)24(26)33)31-14-8-13-30(23(31)25-21)12-7-6-11-28-15-17-29(18-16-28)19-9-4-3-5-10-19/h3-5,9-10H,6-8,11-18H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3N(CCCCN4CCN(CC4)c5ccccc5)CCCn3c2C1=O"}, {"compound_id": 3230124, "pref_name": "ELMUSTINE", "inchikey": "YJZJEQBSODVMTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10ClN3O3/c6-1-3-9(8-12)5(11)7-2-4-10/h10H,1-4H2,(H,7,11)", "smiles": "OCCNC(=O)N(CCCl)N=O"}, {"compound_id": 3433705, "pref_name": "4-METHOXY-BENZOIC ACID N'-TERT-BUTYL-N'-(4-METHOXY-BENZOYL)-HYDRAZIDE", "inchikey": "MLBDIFUIWKHVBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O4/c1-20(2,3)22(19(24)15-8-12-17(26-5)13-9-15)21-18(23)14-6-10-16(25-4)11-7-14/h6-13H,1-5H3,(H,21,23)", "smiles": "COc1ccc(cc1)C(=O)NN(C(=O)c2ccc(OC)cc2)C(C)(C)C"}, {"compound_id": 3458589, "pref_name": "4-[2-[[2-(2,3,4-TRIHYDROXYPHENYL)VINYL]SULFONYLMETHYLSULFONYL]VINYL]BENZENE-1,2,3-TRIOL", "inchikey": "BVWYSWOIEPYAAS-KQQUZDAGSA-N", "inchi": "InChI=1S/C17H16O10S2/c18-12-3-1-10(14(20)16(12)22)5-7-28(24,25)9-29(26,27)8-6-11-2-4-13(19)17(23)15(11)21/h1-8,18-23H,9H2/b7-5+,8-6+", "smiles": "Oc1ccc(\\C=C\\S(=O)(=O)CS(=O)(=O)\\C=C\\c2ccc(O)c(O)c2O)c(O)c1O"}, {"compound_id": 3459054, "pref_name": "3-(4,6-DIMETHYL-3-PHENYL-2-THIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "GMNYUWYBLMHNDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4OS/c1-14-13-15(2)24(21(27)23(14)17-9-5-4-6-10-17)25-16(3)22-19-12-8-7-11-18(19)20(25)26/h4-14H,1-3H3", "smiles": "CC1C=C(C)N(N2C(=Nc3ccccc3C2=O)C)C(=S)N1c4ccccc4"}, {"compound_id": 3242839, "pref_name": "ACETALDEHYDE DI-ISOBUTYLACETAL", "inchikey": "KIELJSVPUISYCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c1-8(2)6-11-10(5)12-7-9(3)4/h8-10H,6-7H2,1-5H3", "smiles": "CC(C)COC(C)OCC(C)C"}, {"compound_id": 3243017, "pref_name": "2-ETHYLHEXYL 4-OXOVALERATE", "inchikey": "XCYQOBFKQPQEMV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O3/c1-4-6-7-12(5-2)10-16-13(15)9-8-11(3)14/h12H,4-10H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CCC(=O)C"}, {"compound_id": 3231835, "pref_name": "2-((4-AMINO-2-METHOXYPHENYL)AMINO)-5-((2-HYDROXYETHYL)AMINO)-2,5-CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "IWPXDARCGZFFAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O4/c1-22-15-6-9(16)2-3-10(15)18-12-8-13(20)11(7-14(12)21)17-4-5-19/h2-3,6-8,17-19H,4-5,16H2,1H3", "smiles": "COc1c(NC2=CC(=O)C(=CC2=O)NCCO)ccc(N)c1"}, {"compound_id": 3221577, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-[2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHOXY]ETHYL ESTER", "inchikey": "MCWMYICYUGCRDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O6/c1-11(2)12(14)18-10-9-17-8-7-16-6-5-15-4-3-13/h13H,1,3-10H2,2H3", "smiles": "CC(=C)C(=O)OCCOCCOCCOCCO"}, {"compound_id": 3208505, "pref_name": "ANSOXETINE", "inchikey": "JDQWJVUVMKPZLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25NO3/c1-27(2)16-15-24(19-9-5-3-6-10-19)29-21-13-14-25-22(17-21)23(28)18-26(30-25)20-11-7-4-8-12-20/h3-14,17-18,24H,15-16H2,1-2H3", "smiles": "CN(C)CCC(Oc1ccc2OC(=CC(=O)c2c1)c3ccccc3)c4ccccc4"}, {"compound_id": 3198292, "pref_name": "2-(2-ETHYLHEXYL)-1,4-DIHYDROXYANTHRAQUINONE", "inchikey": "HLWZIPJMZTXXSF-UHFFFAOYSA-N", "inchi": "InChI=1/C22H24O4/c1-3-5-8-13(4-2)11-14-12-17(23)18-19(20(14)24)22(26)16-10-7-6-9-15(16)21(18)25/h6-7,9-10,12-13,23-24H,3-5,8,11H2,1-2H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=CC(O)=C13)CC(CC)CCCC"}, {"compound_id": 3208315, "pref_name": "FELYPRESSIN", "inchikey": "SFKQVVDKFKYTNA-DZCXQCEKSA-N", "inchi": "InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/t28-,29+,30+,31-,32+,33+,34+,35+/m1/s1", "smiles": "NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N1)C(=O)NCC(=O)N"}, {"compound_id": 3434102, "pref_name": "6-(ALLYLOXY)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N-ETHYL-1,4-DIMETHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "HYNGVFKEXZZGNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25ClN4O3/c1-5-9-26-16-10-13(3)17(23(24)25)18(21(16)4)22(6-2)12-14-7-8-15(19)20-11-14/h5,7-8,11,13,16H,1,6,9-10,12H2,2-4H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(C(C)CC(OCC=C)N2C)[N+](=O)[O-]"}, {"compound_id": 3249147, "pref_name": "2-((DIMETHYLAMINO)METHYL)-4-ISONONYLPHENOL", "inchikey": "NOKHOJCRNXGBQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31NO/c1-15(2)9-7-5-6-8-10-16-11-12-18(20)17(13-16)14-19(3)4/h11-13,15,20H,5-10,14H2,1-4H3", "smiles": "CC(C)CCCCCCc1ccc(O)c(CN(C)C)c1"}, {"compound_id": 3432470, "pref_name": "6,8-DICHLORO[1,2,4]TRIAZOLO[3,4-B][1,3]BENZOXAZOLE-3(2H)-THIONE ", "inchikey": "LUTUKSMSIDEQRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3Cl2N3OS/c9-3-1-4(10)6-5(2-3)13-7(14-6)11-12-8(13)15/h1-2H,(H,12,15)", "smiles": "Clc1cc(Cl)c2OC3=NNC(=S)N3c2c1"}, {"compound_id": 3250032, "pref_name": "N,N-DIMETHYL-D-GLUCONAMIDE", "inchikey": "PQMRMTZIBKYCLH-MVIOUDGNSA-N", "inchi": "InChI=1/C8H17NO6/c1-9(2)8(15)7(14)6(13)5(12)4(11)3-10/h4-7,10-14H,3H2,1-2H3", "smiles": "O=C(N(C)C)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3246971, "pref_name": "2-FLUORO-M-XYLENE", "inchikey": "JTAUTNBVFDTYTI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9F/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3", "smiles": "FC=1C(=CC=CC1C)C"}, {"compound_id": 3427539, "pref_name": "8Z-3,4',5-TRIMETHOXYSTILBENE", "inchikey": "GDHNBPHYVRHYCC-PLNGDYQASA-N", "inchi": "InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4-", "smiles": "COc1ccc(\\C=C/c2cc(OC)cc(OC)c2)cc1"}, {"compound_id": 2126807, "pref_name": "GALIDESIVIR", "inchikey": "AMFDITJFBUXZQN-KUBHLMPHSA-N", "inchi": "InChI=1S/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/t5-,7+,9-,10+/m1/s1", "smiles": "Nc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12"}, {"compound_id": 3234338, "pref_name": "METHYL BUTYRATE", "inchikey": "UUIQMZJEGPQKFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3", "smiles": "CCCC(=O)OC"}, {"compound_id": 3222255, "pref_name": "TRIBENZOIN", "inchikey": "HIZCTWCPHWUPFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2", "smiles": "O=C(OCC(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3437233, "pref_name": "4-(6-OXO-3-(4'-PHENOXYPHENYL)-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)-N-(BENZYLCARBAMOTHIOYL)BENZENESULFONAMIDE", "inchikey": "VLTVXVZTJOPBPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N4O4S2/c35-29-20-19-28(23-11-15-26(16-12-23)38-25-9-5-2-6-10-25)32-34(29)24-13-17-27(18-14-24)40(36,37)33-30(39)31-21-22-7-3-1-4-8-22/h1-18H,19-21H2,(H2,31,33,39)", "smiles": "O=C1CCC(=NN1c2ccc(cc2)S(=O)(=O)NC(=S)NCc3ccccc3)c4ccc(Oc5ccccc5)cc4"}, {"compound_id": 3204395, "pref_name": "BENZENE, [2-[(3-METHYL-2-BUTENYL)OXY]ETHYL]-", "inchikey": "WNXBRCWBIGPREJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-8H,9-11H2,1-2H3", "smiles": "CC(C)=CCOCCc1ccccc1"}, {"compound_id": 3260956, "pref_name": "1-BUTANETHIOL", "inchikey": "WQAQPCDUOCURKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3", "smiles": "CCCCS"}, {"compound_id": 3433029, "pref_name": "SPHAEROBIOSIDE", "inchikey": "XIQCIPHUIZGDLB-SEPMLUPWSA-N", "inchi": "InChI=1S/C27H30O14/c1-10-19(30)22(33)24(35)26(39-10)38-9-17-21(32)23(34)25(36)27(41-17)40-13-6-15(29)18-16(7-13)37-8-14(20(18)31)11-2-4-12(28)5-3-11/h2-8,10,17,19,21-30,32-36H,9H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26+,27+/m0/s1", "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C(=COc4c3)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3436679, "pref_name": "N-(4,6-DIMETHYLPYRIMIDIN-2-YL)-4-((4-(ETHYLAMINO)PHENYL)DIAZENYL)BENZENE-SULFONAMIDE", "inchikey": "YQYVEUIPZBLUFA-IZHYLOQSSA-N", "inchi": "InChI=1S/C20H22N6O2S/c1-4-21-16-5-7-17(8-6-16)24-25-18-9-11-19(12-10-18)29(27,28)26-20-22-14(2)13-15(3)23-20/h5-13,21H,4H2,1-3H3,(H,22,23,26)/b25-24-", "smiles": "CCNc1ccc(cc1)N=Nc2ccc(cc2)S(=O)(=O)Nc3nc(C)cc(C)n3"}, {"compound_id": 3203870, "pref_name": "ALLYL PROP-1-ENYL DISULFIDE", "inchikey": "KBXOGESWPIVMNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4,6H,1,5H2,2H3", "smiles": "CC=CSSCC=C"}, {"compound_id": 3452699, "pref_name": "(2S)-2-({[1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}AMINO)-4-METHYL PENTANOIC ACID", "inchikey": "LPPAFDRETPNAJM-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H21F3N2O4/c1-4-24-9-13(17(26)23-14(18(27)28)7-10(2)3)16(25)12-6-5-11(8-15(12)24)19(20,21)22/h5-6,8-10,14H,4,7H2,1-3H3,(H,23,26)(H,27,28)/t14-/m0/s1", "smiles": "CCN1C=C(C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)c2ccc(cc12)C(F)(F)F"}, {"compound_id": 3446388, "pref_name": "N-NITROSO-T(3)-BENZYL-R(2),C(6)-DI-2'-FURYLPIPERIDIN-4-ONE OXIME", "inchikey": "ICKLMIUCXOAFLM-XLNRJJMWSA-N", "inchi": "InChI=1S/C21H20N2O4/c24-14-23-18(19-8-4-10-26-19)13-17(22-25)16(12-15-6-2-1-3-7-15)21(23)20-9-5-11-27-20/h1-11,14,16,18,21,25H,12-13H2/b22-17-", "smiles": "O\\N=C/1\\CC(N(C=O)C(C1Cc2ccccc2)c3occc3)c4occc4"}, {"compound_id": 3202001, "pref_name": "2,4-HEXANEDIONE", "inchikey": "NDOGLIPWGGRQCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3", "smiles": "CCC(=O)CC(=O)C"}, {"compound_id": 3259224, "pref_name": "1,2,3,4,7,8,9-HEPTABROMODIBENZOFURAN", "inchikey": "RFUPGXOBNPMYIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HBr7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H", "smiles": "BrC1=C(Br)C(Br)=C2C(OC3=C(Br)C(Br)=C(Br)C(Br)=C23)=C1"}, {"compound_id": 3204228, "pref_name": "TRILITHIUM 5-AMINO-4-HYDROXY-3-[[4'-[(1-HYDROXY-4-SULPHONATO-2-NAPHTHYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "JBHHMYUWMNUPAY-UHFFFAOYSA-K", "inchi": "InChI=1/C34H27N5O13S3.3Li/c1-51-27-12-17(7-9-24(27)36-38-26-16-29(54(45,46)47)21-5-3-4-6-22(21)33(26)40)18-8-10-25(28(13-18)52-2)37-39-32-30(55(48,49)50)14-19-11-20(53(42,43)44)15-23(35)31(19)34(32)41;;;/h3-16,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3", "smiles": "[Li+].[Li+].[Li+].O=S(=O)([O-])C=1C=C(N)C2=C(O)C(N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C=C(C=6C=CC=CC6C5O)S(=O)(=O)[O-])C(OC)=C4)=C(C=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 3252420, "pref_name": "5'-HYDROXYCOTININE", "inchikey": "BBNHNZGTKSWIHD-SNVBAGLBSA-N", "inchi": "InChI=1S/C10H12N2O2/c1-12-9(13)4-5-10(12,14)8-3-2-6-11-7-8/h2-3,6-7,14H,4-5H2,1H3/t10-/m1/s1", "smiles": "CN1C(=O)CCC1(C2=CN=CC=C2)O"}, {"compound_id": 3247828, "pref_name": "1-METHYL-4-PHENYLPERHYDROAZEPINE-4-CARBONITRILE", "inchikey": "OSTBUYKRALHHBD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18N2/c1-16-10-5-8-14(12-15,9-11-16)13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3", "smiles": "N#CC1(C=2C=CC=CC2)CCN(C)CCC1"}, {"compound_id": 3440794, "pref_name": "CIS/TRANS-(R)-1,3-DICHLORO-3-METHYL-N-[1-(4-BROMO-PHENYL)ETHYL]CYCLOBUTANECARBOXAMIDE", "inchikey": "SXOSGAFYZFFTEK-BZFQTPOWSA-N", "inchi": "InChI=1S/C14H16BrCl2NO/c1-9(10-3-5-11(15)6-4-10)18-12(19)14(17)7-13(2,16)8-14/h3-6,9H,7-8H2,1-2H3,(H,18,19)/t9-,13?,14?/m1/s1", "smiles": "C[C@@H](NC(=O)C1(Cl)CC(C)(Cl)C1)c2ccc(Br)cc2"}, {"compound_id": 3222298, "pref_name": "3,5-DIFLUOROBENZALDEHYDE", "inchikey": "ASOFZHSTJHGQDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F2O/c8-6-1-5(4-10)2-7(9)3-6/h1-4H", "smiles": "Fc1cc(F)cc(C=O)c1"}, {"compound_id": 3193811, "pref_name": "HEX-4-EN-3-OL", "inchikey": "KWUXUOPPQQMMIL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O/c1-3-5-6(7)4-2/h3,5-7H,4H2,1-2H3", "smiles": "OC(C=CC)CC"}, {"compound_id": 3194450, "pref_name": "DODECYL CHLOROFORMATE", "inchikey": "AFPOMDNRTZLRMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3", "smiles": "CCCCCCCCCCCCOC(=O)Cl"}, {"compound_id": 3217421, "pref_name": "FESOTERODINE", "inchikey": "DCCSDBARQIPTGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1", "smiles": "CC(C)C(=O)Oc1ccc(cc1[C@H](CCN(C(C)C)C(C)C)c2ccccc2)CO"}, {"compound_id": 3208101, "pref_name": "C.I. SOLVENT RED 80", "inchikey": "GJUABKCEXOMRPQ-FMQUCBEESA-N", "inchi": "InChI=1S/C18H16N2O3/c1-22-13-8-10-17(23-2)15(11-13)19-20-18-14-6-4-3-5-12(14)7-9-16(18)21/h3-11,19H,1-2H3/b20-18-", "smiles": "COc1cc(N/N=C/2C(=O)C=Cc3ccccc23)c(OC)cc1"}, {"compound_id": 2126353, "pref_name": "CUDC-305", "inchikey": "RVJIQAYFTOPTKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)", "smiles": "CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2"}, {"compound_id": 3426762, "pref_name": "(E)-1-(3,4-DIMETHOXYPHENYL)-3-(4-(DIMETHYLAMINO)PHENYL)PROP-2-EN-1-ONE ", "inchikey": "HBBZSYPAQDRELN-YRNVUSSQSA-N", "inchi": "InChI=1S/C19H21NO3/c1-20(2)16-9-5-14(6-10-16)7-11-17(21)15-8-12-18(22-3)19(13-15)23-4/h5-13H,1-4H3/b11-7+", "smiles": "COc1ccc(cc1OC)C(=O)\\C=C\\c2ccc(cc2)N(C)C"}, {"compound_id": 3460797, "pref_name": "4-[(3-FLUORO-BENZYLIDINE)-AMINO]-2-[4-(5-MERCAPTO-[1,3,4]OXADIAZOL-2-YL)PHENYL]-5-METHYL-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE", "inchikey": "ZCYJAQRJEONDPD-KEBDBYFISA-N", "inchi": "InChI=1S/C18H13FN6O2S/c1-11-23-25(15-7-5-13(6-8-15)16-21-22-17(28)27-16)18(26)24(11)20-10-12-3-2-4-14(19)9-12/h2-10H,1H3,(H,22,28)/b20-10+", "smiles": "CC1=NN(C(=O)N1\\N=C\\c2cccc(F)c2)c3ccc(cc3)c4oc(S)nn4"}, {"compound_id": 3430266, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-(4-FLUORO-3-METHYLPHENYL)UREA ", "inchikey": "LYHDXABKNJMNEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FN6O/c1-11-10-14(6-7-16(11)21)25-20(28)24-13-4-2-12(3-5-13)15-8-9-23-19-17(15)18(22)26-27-19/h2-10H,1H3,(H2,24,25,28)(H3,22,23,26,27)", "smiles": "Cc1cc(NC(=O)Nc2ccc(cc2)c3ccnc4[nH]nc(N)c34)ccc1F"}, {"compound_id": 2319471, "pref_name": "DISTIGMINE", "inchikey": "AHZBEVXBKNYXPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2", "smiles": "CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1"}, {"compound_id": 3241693, "pref_name": "5-HYDROXYMETHYL MELOXICAM", "inchikey": "LOOSAJMIEADILV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O5S2/c1-17-11(13(20)16-14-15-6-8(7-18)23-14)12(19)9-4-2-3-5-10(9)24(17,21)22/h2-6,18-19H,7H2,1H3,(H,15,16,20)", "smiles": "CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=NC=C(S3)CO"}, {"compound_id": 3218619, "pref_name": "8-METHYL-2,3,7-TRICHLORODIBENZOFURAN", "inchikey": "FPJPKNUMQRLOTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl3O/c1-6-2-7-8-3-10(15)11(16)5-13(8)17-12(7)4-9(6)14/h2-5H,1H3", "smiles": "Cc1cc2c(cc1Cl)oc1cc(Cl)c(Cl)cc21"}, {"compound_id": 3236954, "pref_name": "ETHANOL, 2,2'-[(3-METHYLPHENYL)IMINO]BIS-", "inchikey": "VMNDRLYLEVCGAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-10-3-2-4-11(9-10)12(5-7-13)6-8-14/h2-4,9,13-14H,5-8H2,1H3", "smiles": "Cc1cccc(c1)N(CCO)CCO"}, {"compound_id": 3445777, "pref_name": "(2-METHOXYPHENYL)(3-(2-METHOXYPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)METHANONE", "inchikey": "JKRCAJINEVZOQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3S/c1-13-12-20(18(22)14-8-4-6-10-16(14)23-2)19(25)21(13)15-9-5-7-11-17(15)24-3/h4-12H,1-3H3", "smiles": "COc1ccccc1N2C(=CN(C(=O)c3ccccc3OC)C2=S)C"}, {"compound_id": 3206024, "pref_name": "4-BUTYROLACTONE", "inchikey": "YEJRWHAVMIAJKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2", "smiles": "O=C1CCCO1"}, {"compound_id": 3448362, "pref_name": "13-DEOXYITOL A", "inchikey": "WAGPFAGUEWCYBO-SCQWKDOESA-N", "inchi": "InChI=1S/C20H34O5/c1-10(2)12-14(22)15-17(4,8-21)19(23)7-6-11(3)13(19)16-20(15,24)18(12,5)9-25-16/h10-16,21-24H,6-9H2,1-5H3/t11-,12-,13+,14+,15+,16-,17-,18+,19-,20-/m1/s1", "smiles": "CC(C)[C@@H]1[C@H](O)[C@H]2[C@@](C)(CO)[C@@]3(O)CC[C@@H](C)[C@H]3[C@H]4OC[C@]1(C)[C@@]24O"}, {"compound_id": 3240177, "pref_name": "N-PIPERIDIN-4-YLACETAMIDE DIHYDROCHLORIDE", "inchikey": "PWEOCMSJZDEYMW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14N2O.2ClH/c1-6(10)9-7-2-4-8-5-3-7;;/h7-8H,2-5H2,1H3,(H,9,10);2*1H", "smiles": "Cl.Cl.O=C(NC1CCNCC1)C"}, {"compound_id": 3446309, "pref_name": "3-BENZYL-1-(3,5-DIMETHYLHEXYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "SYPCCKLNGQZYBA-MYZXIPCISA-N", "inchi": "InChI=1S/C27H40N2O6/c1-17(2)14-18(3)12-13-28-20(22-23(32-6)24-25(33-22)35-27(4,5)34-24)15-21(30)29(26(28)31)16-19-10-8-7-9-11-19/h7-11,17-18,20,22-25H,12-16H2,1-6H3/t18?,20?,22-,23+,24-,25-/m1/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C3CC(=O)N(Cc4ccccc4)C(=O)N3CCC(C)CC(C)C"}, {"compound_id": 2127229, "pref_name": "LOBELINE", "inchikey": "MXYUKLILVYORSK-HBMCJLEFSA-N", "inchi": "InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1", "smiles": "CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1"}, {"compound_id": 3237696, "pref_name": "PENTAPOTASSIUM BIS(PEROXYMONOSULPHATE) BIS(SULPHATE)", "inchikey": "HJKYXKSLRZKNSI-UHFFFAOYSA-I", "inchi": "InChI=1S/5K.2H2O5S.2H2O4S/c;;;;;2*1-5-6(2,3)4;2*1-5(2,3)4/h;;;;;2*1H,(H,2,3,4);2*(H2,1,2,3,4)/q5*+1;;;;/p-5", "smiles": "[K+].[K+].[K+].[K+].[K+].OS([O-])(=O)=O.[O-]S([O-])(=O)=O.OS(=O)(=O)O[O-].OS(=O)(=O)O[O-]"}, {"compound_id": 3236955, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(2,5-DICHLOROPHENYL)AZO]-3-HYDROXY-N-(2-METHOXYPHENYL)-", "inchikey": "IBVDQFFVBKPVPB-UHFFFAOYSA-N", "inchi": "InChI=1/C24H17Cl2N3O3/c1-32-21-9-5-4-8-19(21)27-24(31)17-12-14-6-2-3-7-16(14)22(23(17)30)29-28-20-13-15(25)10-11-18(20)26/h2-13,30H,1H3,(H,27,31)", "smiles": "O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4Cl)=C2O"}, {"compound_id": 3249954, "pref_name": "3-[3-(3-HYDROXYPROPYL)-1-METHYL-7-OXO-6H-PYRAZOLO[4,3-D]PYRIMIDIN-5-YL]-N-[2-(1-METHYLPYRROLIDIN-2-YL)ETHYL]-4-PROPOXYBENZENESULFONAMIDE", "inchikey": "DTGZHVIJUCNAHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36N6O5S/c1-4-15-36-21-10-9-18(37(34,35)26-12-11-17-7-5-13-30(17)2)16-19(21)24-27-22-20(8-6-14-32)29-31(3)23(22)25(33)28-24/h9-10,16-17,26,32H,4-8,11-15H2,1-3H3,(H,27,28,33)", "smiles": "CCCOc1ccc(cc1c1nc2c(CCCO)nn(C)c2c(=O)[nH]1)S(=O)(=O)NCCC1CCCN1C"}, {"compound_id": 3196121, "pref_name": "3,7-DIMETHYL-2,6-OCTADIENOL", "inchikey": "GLZPCOQZEFWAFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3", "smiles": "CC(C)=CCCC(C)=CCO"}, {"compound_id": 3247981, "pref_name": "3-[(DIETHYLAMINO)DIMETHYLSILYL]PROPYL METHACRYLATE", "inchikey": "NCAKYDUZOGYDRH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H27NO2Si/c1-7-14(8-2)17(5,6)11-9-10-16-13(15)12(3)4/h3,7-11H2,1-2,4-6H3", "smiles": "O=C(OCCC[Si](N(CC)CC)(C)C)C(=C)C"}, {"compound_id": 3220960, "pref_name": "3-ETHOXYPERFLUORO(2-METHYLHEXANE)", "inchikey": "HHBBIOLEJRWIGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5F15O/c1-2-25-6(15,3(10,7(16,17)18)8(19,20)21)4(11,12)5(13,14)9(22,23)24/h2H2,1H3", "smiles": "CCOC(C(C(F)(F)F)(C(F)(F)F)F)(C(C(C(F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3226536, "pref_name": "\u00df,2,2,4-TETRAMETHYLCYCLOPENTANEPROPANOL", "inchikey": "JDXDZOPSWDWWDU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-9-5-11(6-10(2)8-13)12(3,4)7-9/h9-11,13H,5-8H2,1-4H3", "smiles": "OCC(C)CC1CC(C)CC1(C)C"}, {"compound_id": 3261312, "pref_name": "PENTYLBENZENE", "inchikey": "PWATWSYOIIXYMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3", "smiles": "CCCCCc1ccccc1"}, {"compound_id": 3445127, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 2-FLUORO-5-(TRIFLUOROMETHYL)BENZOATE", "inchikey": "CRCACUOATHWDTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11F4NO4/c19-14-6-5-10(18(20,21)22)9-13(14)17(26)27-8-7-23-15(24)11-3-1-2-4-12(11)16(23)25/h1-6,9H,7-8H2", "smiles": "Fc1ccc(cc1C(=O)OCCN2C(=O)c3ccccc3C2=O)C(F)(F)F"}, {"compound_id": 3458849, "pref_name": "3-(4-METHOXYPHENYL)-4-((4-METHOXYPHENYLAMINO)METHYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "CWKSISGGUMLDDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O4/c1-22-14-7-3-12(4-8-14)18-11-16-17(21)24-19-20(16)13-5-9-15(23-2)10-6-13/h3-10,18H,11H2,1-2H3", "smiles": "COc1ccc(NCc2c([O-])on[n+]2c3ccc(OC)cc3)cc1"}, {"compound_id": 3429095, "pref_name": "5,6-DIMETHOXY-2-[3-(1-MORPHOLIN-4-YL-ETHYL)-PHENOXY]-INDAN-1-ONE ", "inchikey": "WBDGFMXZQCHZPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO5/c1-15(24-7-9-28-10-8-24)16-5-4-6-18(11-16)29-22-13-17-12-20(26-2)21(27-3)14-19(17)23(22)25/h4-6,11-12,14-15,22H,7-10,13H2,1-3H3", "smiles": "COc1cc2CC(Oc3cccc(c3)C(C)N4CCOCC4)C(=O)c2cc1OC"}, {"compound_id": 3223594, "pref_name": "3-METHOXY-2-NITROBENZALDEHYDE", "inchikey": "GDTUACILWWLIJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-5H,1H3", "smiles": "COc1cccc(C=O)c1[N+](=O)[O-]"}, {"compound_id": 3248749, "pref_name": "N,N-DICYCLOHEXYLBENZOTHIAZOLE-2-SULFONAMIDE", "inchikey": "CMKDPNYJYNDKQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2O2S2/c22-25(23,19-20-17-13-7-8-14-18(17)24-19)21(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2", "smiles": "O=S(=O)(N(C1CCCCC1)C1CCCCC1)c1nc2ccccc2s1"}, {"compound_id": 2125934, "pref_name": "BELORANIB", "inchikey": "ZEZFKUBILQRZCK-MJSCXXSSSA-N", "inchi": "InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1", "smiles": "CO[C@@H]1[C@H](OC(=O)/C=C/c2ccc(OCCN(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C"}, {"compound_id": 3427805, "pref_name": "N-[2-(3,4-DICHLOROPHENYL)-4-SPIRO[2,3-DIHYDROBENZO[B]THIOPHENE-1-OXIDE-3,4'-(HEXAHYDROPYRIDINE)]-1-YL-(2S)-BUTYL]-N-METHYLPHENYLMETHANESULFONAMIDE ", "inchikey": "JOCSJNBEXFKNIX-PNRFPLAFSA-N", "inchi": "InChI=1S/C30H34Cl2N2O3S2/c1-33(39(36,37)21-23-7-3-2-4-8-23)20-25(24-11-12-27(31)28(32)19-24)13-16-34-17-14-30(15-18-34)22-38(35)29-10-6-5-9-26(29)30/h2-12,19,25H,13-18,20-22H2,1H3/t25-,38?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)Cc5ccccc5"}, {"compound_id": 3228367, "pref_name": "N-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPYL]METHACRYLAMIDE", "inchikey": "BYXHXBCFNMHZGY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22N2O/c1-9(2)10(14)12-7-11(3,4)8-13(5)6/h1,7-8H2,2-6H3,(H,12,14)", "smiles": "O=C(NCC(C)(C)CN(C)C)C(=C)C"}, {"compound_id": 3444890, "pref_name": "3-METHYL-5-(4-(4-OXO-4H-CHROMEN-2-YL)BENZYLIDENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "UJLNQQXVWOREJD-ZDLGFXPLSA-N", "inchi": "InChI=1S/C20H13NO4S/c1-21-19(23)18(26-20(21)24)10-12-6-8-13(9-7-12)17-11-15(22)14-4-2-3-5-16(14)25-17/h2-11H,1H3/b18-10-", "smiles": "CN1C(=O)S\\C(=C/c2ccc(cc2)C3=CC(=O)c4ccccc4O3)\\C1=O"}, {"compound_id": 3455107, "pref_name": "N-(4-ISOPROPYLBENZYL)-2-METHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "ZJGPGPHZNMMSJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O/c1-12(2)14-9-7-13(8-10-14)11-19-18(22)17-15-5-4-6-16(15)20-21(17)3/h7-10,12H,4-6,11H2,1-3H3,(H,19,22)", "smiles": "CC(C)c1ccc(CNC(=O)c2c3CCCc3nn2C)cc1"}, {"compound_id": 2125480, "pref_name": "TOFACITINIB", "inchikey": "UJLAWZDWDVHWOW-YPMHNXCESA-N", "inchi": "InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1", "smiles": "C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12"}, {"compound_id": 3455496, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N-METHYL-2-NITROETHENE-1,1-DIAMINE", "inchikey": "HVEUAXZJMGUHAT-RMKNXTFCSA-N", "inchi": "InChI=1S/C9H11ClN4O2/c1-11-9(6-14(15)16)13-5-7-2-3-8(10)12-4-7/h2-4,6,11,13H,5H2,1H3/b9-6+", "smiles": "CN\\C(=C/[N+](=O)[O-])\\NCc1ccc(Cl)nc1"}, {"compound_id": 3205299, "pref_name": "7-OXO-BEXAROTENE", "inchikey": "XLMHAABXFLIUNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26O3/c1-14-11-19-20(24(5,6)21(25)13-23(19,3)4)12-18(14)15(2)16-7-9-17(10-8-16)22(26)27/h7-12H,2,13H2,1,3-6H3,(H,26,27)", "smiles": "Cc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)C(=O)CC2(C)C"}, {"compound_id": 3236875, "pref_name": "4-AMINO-N-METHYLANILINE", "inchikey": "VVYWUQOTMZEJRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,8H2,1H3", "smiles": "CNc1ccc(N)cc1"}, {"compound_id": 3262193, "pref_name": "1-(2,2-DICHLORO-1-METHYLCYCLOPROPYL)-4-FLUOROBENZENE", "inchikey": "ZATYZDDQMIUDIB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9Cl2F/c1-9(6-10(9,11)12)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3", "smiles": "FC1=CC=C(C=C1)C2(C)CC2(Cl)Cl"}, {"compound_id": 3444004, "pref_name": "4-CHLOROPHENYL 2-(2-METHOXY-4-METHYLPHENOXY)ACETATE", "inchikey": "WVJWQOYXONPNIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClO4/c1-11-3-8-14(15(9-11)19-2)20-10-16(18)21-13-6-4-12(17)5-7-13/h3-9H,10H2,1-2H3", "smiles": "COc1cc(C)ccc1OCC(=O)Oc2ccc(Cl)cc2"}, {"compound_id": 3239489, "pref_name": "DL-CAMPHORIC ANHYDRIDE", "inchikey": "VFZDNKRDYPTSTP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O3/c1-9(2)6-4-5-10(9,3)8(12)13-7(6)11/h6H,4-5H2,1-3H3", "smiles": "O=C1OC(=O)C2CCC1(C)C2(C)C"}, {"compound_id": 3432616, "pref_name": "CLODINAFOP PROPARGYL", "inchikey": "JBDHZKLJNAIJNC-LLVKDONJSA-N", "inchi": "InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)OCC#C"}, {"compound_id": 3213412, "pref_name": "4'-CHLOROACETOACETANILIDE", "inchikey": "JMRJWEJJUKUBEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)", "smiles": "CC(=O)CC(=O)NC1=CC=C(C=C1)Cl"}, {"compound_id": 2318866, "pref_name": "SERDEMETAN", "inchikey": "CEGSUKYESLWKJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)", "smiles": "c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1"}, {"compound_id": 2128013, "pref_name": "RELACORILANT", "inchikey": "WANIDIGFXJFFEL-SANMLTNESA-N", "inchi": "InChI=1S/C27H22F4N6O3S/c1-35-15-22(14-33-35)41(39,40)36-9-7-18-11-24-17(13-34-37(24)21-4-2-20(28)3-5-21)12-26(18,16-36)25(38)23-10-19(6-8-32-23)27(29,30)31/h2-6,8,10-11,13-15H,7,9,12,16H2,1H3/t26-/m0/s1", "smiles": "Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1"}, {"compound_id": 3193412, "pref_name": "KETONE, 6-HYDROXY-2-NAPHTHYL PHENYL", "inchikey": "MJKZGSBXCWNUHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O2/c18-16-9-8-13-10-15(7-6-14(13)11-16)17(19)12-4-2-1-3-5-12/h1-11,18H", "smiles": "Oc1cc2ccc(cc2cc1)C(=O)c1ccccc1"}, {"compound_id": 3226030, "pref_name": "2-METHYLDECAN-1-OL", "inchikey": "JZEUFFFBEMAJHS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O/c1-3-4-5-6-7-8-9-11(2)10-12/h11-12H,3-10H2,1-2H3", "smiles": "OCC(C)CCCCCCCC"}, {"compound_id": 3222903, "pref_name": "DESMETHYLSERTRALINE", "inchikey": "SRPXSILJHWNFMK-ZBEGNZNMSA-N", "inchi": "InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16-/m0/s1", "smiles": "N[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12"}, {"compound_id": 3225744, "pref_name": "PROPANAMIDE, 3-[(2-HYDROXYETHYL)AMINO]-", "inchikey": "WRLAXUYIDLSRHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2O2/c6-5(9)1-2-7-3-4-8/h7-8H,1-4H2,(H2,6,9)", "smiles": "NC(=O)CCNCCO"}, {"compound_id": 3439859, "pref_name": "4-PHENYL-5-(P-CHLOROPHENYL)-2,[4-(2-METHYLPIPERIDINO)-2-BUTYNYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "PBEVTTOYGPPHMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25ClN4O/c1-19-9-5-6-16-27(19)17-7-8-18-28-24(30)29(22-10-3-2-4-11-22)23(26-28)20-12-14-21(25)15-13-20/h2-4,10-15,19H,5-6,9,16-18H2,1H3", "smiles": "CC1CCCCN1CC#CCN2N=C(N(C2=O)c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3432119, "pref_name": "N5-BENZYL-3-(PHENYLTHIOMETHYL)-N4-PROPYLISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "NMUUESHWDPWHRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O3S/c1-2-13-23-21(26)19-18(15-29-17-11-7-4-8-12-17)25-28-20(19)22(27)24-14-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,23,26)(H,24,27)", "smiles": "CCCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3256985, "pref_name": "2-(4-(1,3-DIOXOBUTYL)PHENOXY)ETHYL UNDECANOATE", "inchikey": "GZUFZHNCCSFMSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34O5/c1-3-4-5-6-7-8-9-10-11-23(26)28-17-16-27-21-14-12-20(13-15-21)22(25)18-19(2)24/h12-15H,3-11,16-18H2,1-2H3", "smiles": "CCCCCCCCCCC(=O)OCCOc1ccc(cc1)C(=O)CC(=O)C"}, {"compound_id": 3225913, "pref_name": "N,N-BIS[3-(DIMETHYLAMINO)PROPYL]FORMAMIDE", "inchikey": "CAAWLEUNKIZZLS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H25N3O/c1-12(2)7-5-9-14(11-15)10-6-8-13(3)4/h11H,5-10H2,1-4H3", "smiles": "O=CN(CCCN(C)C)CCCN(C)C"}, {"compound_id": 3208197, "pref_name": "4-THIAZOLIDINONE, 5,5-DIMETHYL-2-THIOXO-", "inchikey": "QAZFSCRQNWGQDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NOS2/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)", "smiles": "CC1(C)SC(=S)NC1=O"}, {"compound_id": 3202277, "pref_name": "(2S)-BUT-3-YN-2-OL", "inchikey": "GKPOMITUDGXOSB-BYPYZUCNSA-N", "inchi": "InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3/t4-/m0/s1", "smiles": "C[C@H](O)C#C"}, {"compound_id": 3221717, "pref_name": "1,2,4,5-TETRATHIANE", "inchikey": "VXTWQLLUXWBOGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4S4/c1-3-5-2-6-4-1/h1-2H2", "smiles": "C1SSCSS1"}, {"compound_id": 3199870, "pref_name": "3-(1,1-DIMETHYLETHYL)-5-(HYDROXYMETHYL)OXAZOLIDIN-2-ONE", "inchikey": "SSMIUHOOMMVZNL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO3/c1-8(2,3)9-4-6(5-10)12-7(9)11/h6,10H,4-5H2,1-3H3", "smiles": "O=C1OC(CO)CN1C(C)(C)C"}, {"compound_id": 3220601, "pref_name": "TETRASODIUM 7,7'-(CARBONYLDIIMINO)BIS[4-HYDROXY-3-[(6-SULPHONATO-2-NAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE]", "inchikey": "VDOGYBKHFWFTCJ-UHFFFAOYSA-J", "inchi": "InChI=1/C41H28N6O15S4.4Na/c48-39-33-11-7-27(15-25(33)19-35(65(57,58)59)37(39)46-44-29-5-1-23-17-31(63(51,52)53)9-3-21(23)13-29)42-41(50)43-28-8-12-34-26(16-28)20-36(66(60,61)62)38(40(34)49)47-45-30-6-2-24-18-32(64(54,55)56)10-4-22(24)14-30;;;;/h1-20,48-49H,(H2,42,43,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC4=CC(=CC=C4C3)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])NC=5C=CC=6C(C5)=CC(=C(N=NC=7C=CC8=CC(=CC=C8C7)S(=O)(=O)[O-])C6O)S(=O)(=O)[O-]"}, {"compound_id": 3207987, "pref_name": "ISODICTAMNINE", "inchikey": "FUVCJKNEOUWLPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c1-13-10-5-3-2-4-8(10)11(14)9-6-7-15-12(9)13/h2-7H,1H3", "smiles": "CN1C2=C(C=CO2)C(=O)C2=CC=CC=C12"}, {"compound_id": 3433962, "pref_name": "1-(4-CHLOROPHENYL-3-METHYL-5-(4-METHYLPHENYLTHIO)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-5-YLMETHYL)ETHER", "inchikey": "XNRPMVZWKFOGIO-CCVNUDIWSA-N", "inchi": "InChI=1S/C24H20Cl2N4OS/c1-16-3-10-21(11-4-16)32-24-22(14-28-31-15-18-5-12-23(26)27-13-18)17(2)29-30(24)20-8-6-19(25)7-9-20/h3-14H,15H2,1-2H3/b28-14+", "smiles": "Cc1ccc(Sc2c(\\C=N\\OCc3ccc(Cl)nc3)c(C)nn2c4ccc(Cl)cc4)cc1"}, {"compound_id": 2125970, "pref_name": "BETHANECHOL", "inchikey": "NZUPCNDJBJXXRF-UHFFFAOYSA-O", "inchi": "InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1", "smiles": "CC(C[N+](C)(C)C)OC(N)=O"}, {"compound_id": 3237891, "pref_name": "O-(CHLOROACETYLCARBAMOYL)FUMAGILLOL", "inchikey": "MSHZHSPISPJWHW-PVDLLORBSA-N", "inchi": "InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1", "smiles": "CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)NC(=O)CCl)OC)C"}, {"compound_id": 3444112, "pref_name": "2-(3-(2,4-DICHLOROPHENOXY)-2-(3,4,5-METHOXYPHENYL)-4-OXOAZETIDIN-1-YL)-5-(2-(5-CHLORO-3-METHYL-1-PHENYL-1HPYRAZOL-4-YL)VINYL)-6,7-DIHYDRO-7,7-DIMETHYLBENZO[B]THIOPHENE-3-CARBONITRILE", "inchikey": "QWCOUVIJYDKJBJ-NBWSQYGYSA-N", "inchi": "InChI=1S/C41H35Cl3N4O5S/c1-22-27(38(44)48(46-22)26-10-8-7-9-11-26)14-12-23-16-28-29(21-45)40(54-37(28)41(2,3)20-23)47-34(24-17-32(50-4)35(52-6)33(18-24)51-5)36(39(47)49)53-31-15-13-25(42)19-30(31)43/h7-19,34,36H,20H2,1-6H3/b14-12+/t34-,36+/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c4sc5c(C=C(CC5(C)C)\\C=C\\c6c(C)nn(c6Cl)c7ccccc7)c4C#N"}, {"compound_id": 3254261, "pref_name": "1,2-BENZENEDIOL, 4,4'-(1,1-DIOXIDO-3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS-", "inchikey": "RRRCKIRSVQAAAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,20-23H", "smiles": "Oc1c(O)cc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1cc(O)c(O)cc1"}, {"compound_id": 3233001, "pref_name": "BENZAMIDE, 4-CHLORO-3-NITRO-N-PHENYL-", "inchikey": "MPSDMWLZVDJFGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2O3/c14-11-7-6-9(8-12(11)16(18)19)13(17)15-10-4-2-1-3-5-10/h1-8H,(H,15,17)", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)C(=O)Nc1ccccc1"}, {"compound_id": 3221682, "pref_name": "DODECYLAMINE, COMPOUND WITH 3-HYDROXY-1,3-THIAPHOSPHETANE 3-OXIDE (1:1)", "inchikey": "JDOHKUJYBKIYSN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27N.C2H5O2PS/c1-2-3-4-5-6-7-8-9-10-11-12-13;3-5(4)1-6-2-5/h2-13H2,1H3;1-2H2,(H,3,4)", "smiles": "CCCCCCCCCCCCN.OP1(=O)CSC1"}, {"compound_id": 3443690, "pref_name": "(Z)-3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-1-((4-METHYLPIPERAZIN-1-YL)METHYL)INDOLIN-2-ONE", "inchikey": "LKFDGIBYNQGNON-TZHWMEPESA-N", "inchi": "InChI=1S/C28H32ClN7O4/c1-34-7-9-35(10-8-34)16-36-21-6-5-19(29)14-20(21)24(27(36)37)32-28-31-15-18(26(30)33-28)11-17-12-22(38-2)25(40-4)23(13-17)39-3/h5-6,12-15H,7-11,16H2,1-4H3,(H2,30,31,33)/b32-24-", "smiles": "COc1cc(Cc2cnc(\\N=C\\3/C(=O)N(CN4CCN(C)CC4)c5ccc(Cl)cc35)nc2N)cc(OC)c1OC"}, {"compound_id": 2321280, "pref_name": "LAPYRIUM", "inchikey": "UGJWZYARKOFRDB-UHFFFAOYSA-O", "inchi": "InChI=1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1", "smiles": "CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1"}, {"compound_id": 3255356, "pref_name": "2-OXO-4-IMIDAZOLINECARBOXYLIC ACID", "inchikey": "KZKRPYCBSZIQKN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6N2O3/c7-3(8)2-1-5-4(9)6-2/h2H,1H2,(H,7,8)(H2,5,6,9)", "smiles": "O=C1NCC(N1)C(=O)O"}, {"compound_id": 3221931, "pref_name": "2,2,5,7-TETRAMETHYLINDAN-1-ONE", "inchikey": "RWIFGUZXEVRXFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O/c1-8-5-9(2)11-10(6-8)7-13(3,4)12(11)14/h5-6H,7H2,1-4H3", "smiles": "Cc1cc2c(C(=O)C(C)(C)C2)c(C)c1"}, {"compound_id": 3249694, "pref_name": "TETRAHYDRO-3-[[4-(1-METHYLETHYL)-1-CYCLOHEXEN-1-YL]METHYL]FURAN", "inchikey": "YRNDMIZMABKVBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-11(2)14-5-3-12(4-6-14)9-13-7-8-15-10-13/h3,11,13-14H,4-10H2,1-2H3", "smiles": "O1CCC(C1)CC2=CCC(CC2)C(C)C"}, {"compound_id": 3235590, "pref_name": "PENTANE,1,5-DIBROMO-", "inchikey": "IBODDUNKEPPBKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10Br2/c6-4-2-1-3-5-7/h1-5H2", "smiles": "BrCCCCCBr"}, {"compound_id": 3214260, "pref_name": "AMINES, C12-18-ALKYLDIMETHYL, N-OXIDES", "inchikey": "DLPZOAYAGDEIHC-UHFFFAOYSA-N", "inchi": "InChI=1/C17H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)19/h4-17H2,1-3H3", "smiles": "[O-][N+](C)(C)CCCCCCCCCCCCCCC"}, {"compound_id": 3242732, "pref_name": "1-BUTYL-3-ETHYLTHIOUREA", "inchikey": "HZSRFLLZMWDVEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2S/c1-3-5-6-9-7(10)8-4-2/h3-6H2,1-2H3,(H2,8,9,10)", "smiles": "CCCCNC(=S)NCC"}, {"compound_id": 3220664, "pref_name": "5-NITROFUROYL CHLORIDE", "inchikey": "OLEFNFXYGGTROA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2ClNO4/c6-5(8)3-1-2-4(11-3)7(9)10/h1-2H", "smiles": "[O-][N+](=O)c1ccc(o1)C(=O)Cl"}, {"compound_id": 3204824, "pref_name": "3-METHYLBUTYL PHENYLACETATE", "inchikey": "QWBQBUWZZBUFHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3", "smiles": "CC(C)CCOC(=O)Cc1ccccc1"}, {"compound_id": 3430659, "pref_name": "7-(2-(4-FLUOROPHENYL)-2-(METHOXYIMINO)ETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "AXYAFZHFUIASBL-QLYXXIJNSA-N", "inchi": "InChI=1S/C24H18FNO4/c1-28-26-21(16-7-9-18(25)10-8-16)15-29-19-11-12-20-22(27)14-23(30-24(20)13-19)17-5-3-2-4-6-17/h2-14H,15H2,1H3/b26-21-", "smiles": "CO\\N=C(\\COc1ccc2C(=O)C=C(Oc2c1)c3ccccc3)/c4ccc(F)cc4"}, {"compound_id": 2133255, "pref_name": "TENELIGLIPTIN", "inchikey": "WGRQANOPCQRCME-PMACEKPBSA-N", "inchi": "InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1", "smiles": "Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1"}, {"compound_id": 3451962, "pref_name": "N-(4-NITROPHENYL)-2-(PROPAN-2-YLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "XBOWKFFJMDFKOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O3/c1-7(2)12-13-10(15)11-8-3-5-9(6-4-8)14(16)17/h3-6H,1-2H3,(H2,11,13,15)", "smiles": "CC(=NNC(=O)Nc1ccc(cc1)[N+](=O)[O-])C"}, {"compound_id": 3451054, "pref_name": "(1R,2R,3S,6S,7S,9S,10R,11S,12R,13R,15R)-2,6,9,11,15-PENTAHYDROXY-13-(METHOXYAMINO)-3,7,10-TRIMETHYL-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "FCDOQMNGFKOKBR-AOLJZCDASA-N", "inchi": "InChI=1S/C26H38N2O10/c1-13(2)23(33)18(36-17(30)15-8-7-11-27-15)25(28-35-6)19(4)12-22(32)20(23,5)26(34,38-25)24(37-22)16(29)14(3)9-10-21(19,24)31/h7-8,11,13-14,16,18,27-29,31-34H,9-10,12H2,1-6H3/t14-,16+,18+,19-,20-,21-,22-,23+,24+,25-,26+/m0/s1", "smiles": "CON[C@@]12O[C@]3(O)[C@@](C)([C@]4(O)C[C@@]1(C)[C@@]5(O)CC[C@H](C)[C@@H](O)[C@]35O4)[C@@](O)(C(C)C)[C@H]2OC(=O)c6ccc[nH]6"}, {"compound_id": 3435879, "pref_name": "6-BROMO-3-(4-(3-CHLORO-2-(2-CHLOROPHENYL)-4-OXOAZETIDIN-1-YL)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "VRBMXSWWVLWSPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H23BrCl4N4O2/c37-21-12-17-30-25(19-21)35(46)44(31(42-30)18-20-6-1-4-11-29(20)43-33-27(39)9-5-10-28(33)40)22-13-15-23(16-14-22)45-34(32(41)36(45)47)24-7-2-3-8-26(24)38/h1-17,19,32,34,43H,18H2", "smiles": "ClC1C(N(C1=O)c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)c7ccccc7Cl"}, {"compound_id": 3459585, "pref_name": "1-{[(2,6-DICHLOROPHENYL)-3-(3-BROMOBENZYLIDENE)]METHYLENE}-1,3-DIHYDRO-INDOL-2-ONE", "inchikey": "SXNFLNBXOVNKIF-VBKFSLOCSA-N", "inchi": "InChI=1S/C21H12BrCl2NO/c22-14-6-3-5-13(11-14)12-16-15-7-1-2-10-19(15)25(21(16)26)20-17(23)8-4-9-18(20)24/h1-12H/b16-12-", "smiles": "Clc1cccc(Cl)c1N2C(=O)\\C(=C/c3cccc(Br)c3)\\c4ccccc24"}, {"compound_id": 3242023, "pref_name": "2-NONENOIC ACID", "inchikey": "ADLXTJMPCFOTOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7-", "smiles": "CCCCCC/C=CC(=O)O"}, {"compound_id": 3254234, "pref_name": "SUCCINYL ACETOACETATE", "inchikey": "OMFWHSRZHVVVAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-4H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)CCC(=O)CC(=O)CC(O)=O"}, {"compound_id": 3240523, "pref_name": "METHYL [[(METHOXYCARBONYL)AMINO](METHYLTHIO)METHYLENE]CARBAMATE", "inchikey": "KHBXLYPOXVQKJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O4S/c1-11-5(9)7-4(13-3)8-6(10)12-2/h1-3H3,(H,7,8,9,10)", "smiles": "COC(=O)NC(SC)=NC(=O)OC"}, {"compound_id": 3261868, "pref_name": "2,3-DICHLOROPYRIDINE", "inchikey": "MAKFMOSBBNKPMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Cl2N/c6-4-2-1-3-8-5(4)7/h1-3H", "smiles": "Clc1cccnc1Cl"}, {"compound_id": 3226291, "pref_name": "3,5-BIS[(TETRADECYLOXY)CARBONYL]BENZENE-1-SULFINIC ACID", "inchikey": "VYKYDOPQYQKXDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H62O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-35(37)32-29-33(31-34(30-32)43(39)40)36(38)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31H,3-28H2,1-2H3,(H,39,40)", "smiles": "CCCCCCCCCCCCCCOC(=O)c1cc(cc(c1)S(O)=O)C(=O)OCCCCCCCCCCCCCC"}, {"compound_id": 3443519, "pref_name": "2,3,6-TRICHLOROBENZOIC ACID", "inchikey": "XZIDTOHMJBOSOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)", "smiles": "OC(=O)c1c(Cl)ccc(Cl)c1Cl"}, {"compound_id": 3437904, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-3-(2-METHYLPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "BGYQVGUYUZNDIN-QNEJGDQOSA-N", "inchi": "InChI=1S/C29H27ClN4O2/c1-20-8-3-4-11-26(20)31-32-28-25(21-12-14-24(36-2)15-13-21)19-27(33-16-5-6-17-33)34(29(28)35)23-10-7-9-22(30)18-23/h3-4,7-15,18-19H,5-6,16-17H2,1-2H3/b32-31+", "smiles": "COc1ccc(cc1)C2=C(N=Nc3ccccc3C)C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3195715, "pref_name": "5',5''''-(1,1,1-TRIFLUOROPROPANE-2,2-DIYL)BIS(1,1':3',1''-TERPHENYL-2'-OL)", "inchikey": "AFINGIXRSWIXIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H29F3O2/c1-38(39(40,41)42,30-22-32(26-14-6-2-7-15-26)36(43)33(23-30)27-16-8-3-9-17-27)31-24-34(28-18-10-4-11-19-28)37(44)35(25-31)29-20-12-5-13-21-29/h2-25,43-44H,1H3", "smiles": "CC(c1cc(c(O)c(c1)-c1ccccc1)-c1ccccc1)(c1cc(c(O)c(c1)-c1ccccc1)-c1ccccc1)C(F)(F)F"}, {"compound_id": 3438984, "pref_name": "4-(4-(4-AMINOPHENYL)-6-PHENYL-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)BUTANENITRILE", "inchikey": "HDSBBOPTTZNNJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4S/c21-12-4-5-13-25-20-23-18(15-6-2-1-3-7-15)14-19(24-20)16-8-10-17(22)11-9-16/h1-3,6-11,14,18H,4-5,13,22H2,(H,23,24)", "smiles": "Nc1ccc(cc1)C2=CC(NC(=N2)SCCCC#N)c3ccccc3"}, {"compound_id": 3222831, "pref_name": "SULFALLATE", "inchikey": "XJCLWVXTCRQIDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3", "smiles": "CCN(CC)C(=S)SCC(=C)Cl"}, {"compound_id": 3207120, "pref_name": "(R-(R*,S*))-3-(3-CYCLOHEXYL-3-HYDROXYPROPYL)-2,5-DIOXOIMIDAZOLIDINE-4-HEPTANOIC ACID", "inchikey": "ZIDQIOZJEJFMOH-JKSUJKDBSA-N", "inchi": "InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16-/m0/s1", "smiles": "OC(CCN1C(CCCCCCC(=O)O)C(=O)NC1=O)C1CCCCC1"}, {"compound_id": 3427396, "pref_name": "2-ACETYL-7-METHOXY-3-METHYL-BENZOFURAN-4-CARBOXYLIC ACID (3,5-DICHLORO-PYRIDIN-4-YL)-AMIDE ", "inchikey": "WHVLKHKNUNQGLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N2O4/c1-8-14-10(18(24)22-15-11(19)6-21-7-12(15)20)4-5-13(25-3)17(14)26-16(8)9(2)23/h4-7H,1-3H3,(H,21,22,24)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3c(C)c(oc13)C(=O)C"}, {"compound_id": 3206615, "pref_name": "4-AMINO-1-HYDROXY-N,N-DIOCTADECYLNAPHTHALENE-1-CARBOXAMIDE MONOHYDROCHLORIDE", "inchikey": "QVZOXGNMJZWIGB-UHFFFAOYSA-N", "inchi": "InChI=1/C47H84N2O2.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41-49(46(50)47(51)40-39-45(48)43-37-33-34-38-44(43)47)42-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h33-34,37-39,51H,3-32,35-36,40-42,48H2,1-2H3;1H", "smiles": "Cl.O=C(N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)C1(O)C=2C=CC=CC2C(N)=CC1"}, {"compound_id": 3436286, "pref_name": "2-{3-[4-(3-CHLOROPHENYL)-PIPERZIN-1-YL]-PROPYL}-6-PHENYL-4-THIOPHEN-2YLMETHYL-2H-PYRIDAZIN-3-ONE", "inchikey": "BVLUJWNOMYFAQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29ClN4OS/c29-24-9-4-10-25(21-24)32-16-14-31(15-17-32)12-6-13-33-28(34)23(19-26-11-5-18-35-26)20-27(30-33)22-7-2-1-3-8-22/h1-5,7-11,18,20-21H,6,12-17,19H2", "smiles": "Clc1cccc(c1)N2CCN(CCCN3N=C(C=C(Cc4cccs4)C3=O)c5ccccc5)CC2"}, {"compound_id": 2123859, "pref_name": "ERGOTAMINE TARTRATE", "inchikey": "CJMJLDQKTOJACI-SEUSHGJOSA-N", "inchi": "InChI=1S/2C33H35N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,25-,26+,27+,32-,33+;/m11./s1", "smiles": "CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3215818, "pref_name": "DEMOXYTOCIN", "inchikey": "GTYWGUNQAMYZPF-QPLNMOKZSA-N", "inchi": "InChI=1/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)", "smiles": "O=C(N)CNC(=O)C(NC(=O)C1N(C(=O)C2NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCSSC2)CC3=CC=C(O)C=C3)C(C)CC)CCC(=O)N)CC(=O)N)CCC1)CC(C)C"}, {"compound_id": 3443612, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID[4-(4-CHLOROPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "AQTHMUGQFDAMMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20Cl2N4O5S/c28-16-3-5-18(6-4-16)32-39(37,38)19-9-7-17(8-10-19)31-27(36)22-15-33(12-13-34)25-20-2-1-11-30-24(20)23(29)14-21(25)26(22)35/h1-11,14-15,32,34H,12-13H2,(H,31,36)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(Cl)cc3)C(=O)c4cc(Cl)c5ncccc5c14"}, {"compound_id": 3433042, "pref_name": "(+/-)-PROTOLICHESTERINIC ACID", "inchikey": "WZYZDHVPSZCEEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)", "smiles": "CCCCCCCCCCCCCC1OC(=O)C(=C)C1C(=O)O"}, {"compound_id": 3458490, "pref_name": "(S)-METHYL 2-CINNAMAMIDO-3-(4-HYDROXYPHENYL)PROPANOATE", "inchikey": "WDSMNLLIWYEDHW-KQPPXVQYSA-N", "inchi": "InChI=1S/C19H19NO4/c1-24-19(23)17(13-15-7-10-16(21)11-8-15)20-18(22)12-9-14-5-3-2-4-6-14/h2-12,17,21H,13H2,1H3,(H,20,22)/b12-9+/t17-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3200519, "pref_name": "1,3-BENZENEDIAMINE, N3-ETHYL-4-METHYL-", "inchikey": "MLYFGLAUZWJGCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-3-11-9-6-8(10)5-4-7(9)2/h4-6,11H,3,10H2,1-2H3", "smiles": "CCNc1cc(N)ccc1C"}, {"compound_id": 3216826, "pref_name": "BENZOIC ACID, 3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXY-, 2,4-BIS(1,1-DIMETHYLETHYL)PHENYL ESTER", "inchikey": "KJYSXRBJOSZLEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H42O3/c1-26(2,3)19-13-14-23(20(17-19)27(4,5)6)32-25(31)18-15-21(28(7,8)9)24(30)22(16-18)29(10,11)12/h13-17,30H,1-12H3", "smiles": "CC(C)(C)c1ccc(OC(=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c(c1)C(C)(C)C"}, {"compound_id": 3241329, "pref_name": "BIS(2-CHLOROOCTYL) DISULPHIDE", "inchikey": "XVSUBHTWVKBFEH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32Cl2S2/c1-3-5-7-9-11-15(17)13-19-20-14-16(18)12-10-8-6-4-2/h15-16H,3-14H2,1-2H3", "smiles": "ClC(CSSCC(Cl)CCCCCC)CCCCCC"}, {"compound_id": 2124505, "pref_name": "LODOXAMIDE TROMETHAMINE", "inchikey": "JJOFNSLZHKIJEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6ClN3O6.2C4H11NO3/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21;2*5-4(1-6,2-7)3-8/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21);2*6-8H,1-3,5H2", "smiles": "N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1.NC(CO)(CO)CO.NC(CO)(CO)CO"}, {"compound_id": 3217127, "pref_name": "TRISODIUM 4-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-[[1-(2,5-DICHLORO-4-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE", "inchikey": "WTPOYMNMKZIOGO-UHFFFAOYSA-K", "inchi": "InChI=1/C25H18Cl3N9O10S3.3Na/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41;;;/h2-10,21H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)Nc2nc(nc(Cl)n2)Nc5cc(N=NC4C(C)=N/N(c3cc(Cl)c(cc3Cl)S([O-])(=O)=O)C4=O)c(cc5)S([O-])(=O)=O"}, {"compound_id": 3228734, "pref_name": "BUTANOIC ACID, 3-MERCAPTOHEXYL ESTER", "inchikey": "TZNJKOLXWHXDAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3", "smiles": "CCCC(S)CCOC(=O)CCC"}, {"compound_id": 3459912, "pref_name": "2-AMINO-5'-BROMO-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-3-CARBONITRILE", "inchikey": "LANNMDGUZSJMAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12BrN3O3/c18-8-4-5-11-9(6-8)17(16(23)21-11)10(7-19)15(20)24-13-3-1-2-12(22)14(13)17/h4-6H,1-3,20H2,(H,21,23)", "smiles": "NC1=C(C#N)C2(C(=O)Nc3ccc(Br)cc23)C4=C(CCCC4=O)O1"}, {"compound_id": 3198859, "pref_name": "ASEBOTOXIN VI", "inchikey": "ZWCNTMXQECMWTB-HGAVMHFCSA-N", "inchi": "InChI=1S/C23H38O8/c1-6-15(25)31-18-17(27)23(30)13(9-14(24)19(23,2)3)21(5,29)12-8-7-11-16(26)22(12,18)10-20(11,4)28/h11-14,16-18,24,26-30H,6-10H2,1-5H3/t11-,12+,13+,14+,16-,17-,18-,20-,21-,22-,23+/m1/s1", "smiles": "CCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C[C@@H](C2(C)C)O)[C@]([C@H]3[C@@]14C[C@@]([C@@H]([C@H]4O)CC3)(C)O)(C)O)O)O"}, {"compound_id": 3201314, "pref_name": "M-FLUOROCINNAMIC ACID", "inchikey": "RTSIUKMGSDOSTI-SNAWJCMRSA-N", "inchi": "InChI=1/C9H7FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)", "smiles": "O=C(O)C=CC=1C=CC=C(F)C1"}, {"compound_id": 3222030, "pref_name": "N-(5-CHLORO-2-METHYLPHENYL)PIPERAZINE", "inchikey": "FVDJRHNUZNLRJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClN2/c1-9-2-3-10(12)8-11(9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3", "smiles": "Cc1c(cc(Cl)cc1)N1CC[NH2+]CC1"}, {"compound_id": 3446600, "pref_name": "5-CHLORO-6-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINONITRILE", "inchikey": "ZULFTRKVWWKWSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4Cl2F3N5O4/c14-7-1-5(3-19)4-20-12(7)21-10-8(22(24)25)2-6(13(16,17)18)9(15)11(10)23(26)27/h1-2,4H,(H,20,21)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(cc2Cl)C#N)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3431000, "pref_name": "NORWOGONIN", "inchikey": "ZFKKRRMUPBBYRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H", "smiles": "Oc1cc(O)c2C(=O)C=C(Oc2c1O)c3ccccc3"}, {"compound_id": 3199145, "pref_name": "ETHANOL, 2,2'-[(3-NITROPHENYL)IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "PMKZSNHGWMGRPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O6/c1-11(17)21-8-6-15(7-9-22-12(2)18)13-4-3-5-14(10-13)16(19)20/h3-5,10H,6-9H2,1-2H3", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3217082, "pref_name": "ANILAMATE", "inchikey": "BEECRKDUIIQEBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O3/c1-16-15(19)20-13-10-6-5-9-12(13)14(18)17-11-7-3-2-4-8-11/h2-10H,1H3,(H,16,19)(H,17,18)", "smiles": "CNC(=O)Oc1ccccc1C(=O)Nc2ccccc2"}, {"compound_id": 3231104, "pref_name": "4,4'-DIPHENYLMETHANE DIISOCYANATE", "inchikey": "UPMLOUAZCHDJJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2", "smiles": "O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1"}, {"compound_id": 3448274, "pref_name": "5-(3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-1,3,4-OXADIAZOLE-2-THIONE", "inchikey": "UGMGEWLQRKQSAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4OS/c1-3-5-4-6(12(2)11-5)7-9-10-8(14)13-7/h4H,3H2,1-2H3,(H,10,14)", "smiles": "CCc1cc(c2oc(S)nn2)n(C)n1"}, {"compound_id": 3226989, "pref_name": "HEX-1-YNE", "inchikey": "CGHIBGNXEGJPQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3", "smiles": "C#CCCCC"}, {"compound_id": 3234484, "pref_name": "DIBENZO[C,H]ACRIDINE", "inchikey": "BTVBCAKHMZHLFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13N/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18/h1-13H", "smiles": "c1ccc2c(c1)ccc3cc4ccc5ccccc5c4nc23"}, {"compound_id": 3213853, "pref_name": "9,10-ANTHRACENEDIONE, 5-AMINO-1,4-DICHLORO-", "inchikey": "CNSNLRXGBRBCAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl2NO2/c15-7-4-5-8(16)12-11(7)13(18)6-2-1-3-9(17)10(6)14(12)19/h1-5H,17H2", "smiles": "Nc1cccc2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O"}, {"compound_id": 3457865, "pref_name": "(E)-N-(3-(3-AMINOPROPANAMIDO)-4-HYDROXYPHENYL)-3-(FURAN-2-YL)ACRYLAMIDE HYDROCHLORIDE", "inchikey": "VILAWZUSCMTVGU-CVDVRWGVSA-N", "inchi": "InChI=1S/C16H17N3O4.ClH/c17-8-7-16(22)19-13-10-11(3-5-14(13)20)18-15(21)6-4-12-2-1-9-23-12;/h1-6,9-10,20H,7-8,17H2,(H,18,21)(H,19,22);1H/b6-4+;", "smiles": "Cl.NCCC(=O)Nc1cc(NC(=O)\\C=C\\c2occc2)ccc1O"}, {"compound_id": 3256711, "pref_name": "2-AMINO-2-PHENYLACETAMIDE", "inchikey": "KIYRSYYOVDHSPG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N2O/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H2,10,11)", "smiles": "NC(C(=O)N)c1ccccc1"}, {"compound_id": 3253357, "pref_name": "6-AMINONAPHTHALENE-1,3,5-TRISULPHONIC ACID", "inchikey": "ZBGXGVYIKJFNAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO9S3/c11-8-2-1-6-7(10(8)23(18,19)20)3-5(21(12,13)14)4-9(6)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)", "smiles": "Nc1c(c2c(cc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3214400, "pref_name": "(S)-7-[[6-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-\u00df-D-GLUCOPYRANOSYL]OXY]-2,3-DIHYDRO-5-HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE", "inchikey": "HXTFHSYLYXVTHC-AJHDJQPGSA-N", "inchi": "InChI=1/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3", "smiles": "O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(O)C=C5)C1"}, {"compound_id": 3207713, "pref_name": "4-ISOXAZOLECARBOXALDEHYDE, 2,5-DIHYDRO-2-METHYL-5-OXO-3-PHENYL-", "inchikey": "REFHEJODAIDWGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO3/c1-12-10(8-5-3-2-4-6-8)9(7-13)11(14)15-12/h2-7H,1H3", "smiles": "Cn1oc(=O)c(C=O)c1c1ccccc1"}, {"compound_id": 3242688, "pref_name": "SCIADOPITYSIN", "inchikey": "YCXRBCHEOFVYEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3", "smiles": "COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(O)cc2O)c1c(OC)ccc(c1)c1cc(=O)c2c(o1)cc(OC)cc2O"}, {"compound_id": 3254337, "pref_name": "3-(2-ACETAMIDO-4-(4-(2-HYDROXYBUTOXY)PHENYLAZO)PHENYLAZO)BENZENESULFONIC ACID", "inchikey": "NBFGZTULMMFGLF-ZDXBJJIESA-N", "inchi": "InChI=1S/C24H25N5O6S/c1-3-20(31)15-35-21-10-7-17(8-11-21)26-27-19-9-12-23(24(14-19)25-16(2)30)29-28-18-5-4-6-22(13-18)36(32,33)34/h4-14,20,31H,3,15H2,1-2H3,(H,25,30)(H,32,33,34)/b27-26+,29-28+", "smiles": "CCC(O)COc1ccc(cc1)N=Nc1ccc(N=Nc2cccc(c2)S(O)(=O)=O)c(NC(C)=O)c1"}, {"compound_id": 3261820, "pref_name": "5-AMINO-4,6-DICHLORO-2-METHYLPYRIMIDINE", "inchikey": "FKRXXAMAHOGYNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5Cl2N3/c1-2-9-4(6)3(8)5(7)10-2/h8H2,1H3", "smiles": "Cc1nc(Cl)c(N)c(Cl)n1"}, {"compound_id": 3205495, "pref_name": "(6R-TRANS)-7-AMINO-8-OXO-3-[[(1,2,5,6-TETRAHYDRO-2-METHYL-5,6-DIOXO-1,2,4-TRIAZIN-3-YL)THIO]METHYL]-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "YTUNICCSPPTMJY-UYBGKAFVSA-N", "inchi": "InChI=1S/C12H13N5O5S2/c1-16-12(14-7(18)8(19)15-16)24-3-4-2-23-10-5(13)9(20)17(10)6(4)11(21)22/h5,10H,2-3,13H2,1H3,(H,15,19)(H,21,22)/t5-,10?/m1/s1", "smiles": "Cn1[nH]c(=O)c(=O)nc1SCC1=C(N2C(SC1)[C@H](N)C2=O)C(O)=O"}, {"compound_id": 3440143, "pref_name": "N-(2-METHOXYPHENYL)-2-(3-(4-METHOXYPHENYL)PROPANOYL)HYDRAZINECARBOXAMIDE", "inchikey": "CYLCUDXILVHUST-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O4/c1-24-14-10-7-13(8-11-14)9-12-17(22)20-21-18(23)19-15-5-3-4-6-16(15)25-2/h3-8,10-11H,9,12H2,1-2H3,(H,20,22)(H2,19,21,23)", "smiles": "COc1ccc(CCC(=O)NNC(=O)Nc2ccccc2OC)cc1"}, {"compound_id": 3254443, "pref_name": "ETHYL (4-BUTOXYPHENYL)ACETATE", "inchikey": "PUIBRHJUTVHVPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O3/c1-3-5-10-17-13-8-6-12(7-9-13)11-14(15)16-4-2/h6-9H,3-5,10-11H2,1-2H3", "smiles": "CCCCOc1ccc(CC(=O)OCC)cc1"}, {"compound_id": 3216303, "pref_name": "TETRASODIUM 4,4'-[CARBONYLBIS[IMINO(5-DIMETHOXY-2-METHYL-4,1-PHENYLENE)AZO]]BISNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "KFAOHOYAKYEKPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H36N6O17S4/c1-19-29(42-44-31-15-25(65(53,54)55)13-21-11-23(63(47,48)49)7-9-27(21)31)17-33(59-3)35(37(19)61-5)40-39(46)41-36-34(60-4)18-30(20(2)38(36)62-6)43-45-32-16-26(66(56,57)58)14-22-12-24(64(50,51)52)8-10-28(22)32/h7-18H,1-6H3,(H2,40,41,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)", "smiles": "[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2cc(cc3cc(ccc23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(C)c(OC)c1NC(=O)Nc4c(OC)cc(N=Nc5cc(cc6cc(ccc56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(C)c4OC"}, {"compound_id": 3443168, "pref_name": "4-(BENZYLIDENEAMINO)-3-HYDROXYNAPHTHALENE-1-SULFONIC ACID", "inchikey": "PVCJDEICKLYYOU-WOJGMQOQSA-N", "inchi": "InChI=1S/C17H13NO4S/c19-15-10-16(23(20,21)22)13-8-4-5-9-14(13)17(15)18-11-12-6-2-1-3-7-12/h1-11,19H,(H,20,21,22)/b18-11+", "smiles": "Oc1cc(c2ccccc2c1\\N=C\\c3ccccc3)S(=O)(=O)O"}, {"compound_id": 3209682, "pref_name": "1,4-BIS(METHOXYMETHYL)BENZENE", "inchikey": "DAJPMKAQEUGECW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-11-7-9-3-5-10(6-4-9)8-12-2/h3-6H,7-8H2,1-2H3", "smiles": "COCc1ccc(COC)cc1"}, {"compound_id": 3230473, "pref_name": "AGIDOL AF-2", "inchikey": "ZJSCDDIGFJQVAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O/c10-5-6-11-7-8-3-1-2-4-9(8)12/h1-4,11-12H,5-7,10H2", "smiles": "NCCNCc1ccccc1O"}, {"compound_id": 3225088, "pref_name": "HETERODENDRIN", "inchikey": "CQWWASNOGSDPRL-MPVQUNCYSA-N", "inchi": "InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1", "smiles": "CC(C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3201959, "pref_name": "LACTO-N-FUCOHEPTAOSE", "inchikey": "DUUXDOCGEHMZIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H78N2O35/c1-12-24(59)30(65)34(69)44(73-12)82-46(83-45-35(70)32(67)27(62)19(8-52)75-45)4-15(47-13(2)55)40(78-22(46)10-54)81-39-28(63)21(77-43(36(39)71)79-37(17(58)6-50)25(60)16(57)5-49)11-72-41-23(48-14(3)56)29(64)38(20(9-53)76-41)80-42-33(68)31(66)26(61)18(7-51)74-42/h5,12,15-45,50-54,57-71H,4,6-11H2,1-3H3,(H,47,55)(H,48,56)", "smiles": "CC1OC(OC2(CC(NC(C)=O)C(OC2CO)OC3C(O)C(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)OC6OC(CO)C(O)C(O)C6O)C(O)C(O)C1O"}, {"compound_id": 3258912, "pref_name": "HEXANE, 2,2,5-TRIMETHYL-", "inchikey": "HHOSMYBYIHNXNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3", "smiles": "CC(C)CCC(C)(C)C"}, {"compound_id": 3235369, "pref_name": "PALLADIUM", "inchikey": "KDLHZDBZIXYQEI-UHFFFAOYSA-N", "inchi": "InChI=1/Pd/q+2", "smiles": "[Pd]"}, {"compound_id": 3429007, "pref_name": "DIPHENYLUREA", "inchikey": "GWEHVDNNLFDJLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)", "smiles": "O=C(Nc1ccccc1)Nc2ccccc2"}, {"compound_id": 3237670, "pref_name": "C.I. PIGMENT ORANGE 79", "inchikey": "SSMSZSIFKGCIHN-UHFFFAOYSA-L", "inchi": "InChI=1S/2C17H12N2O6S.Sr/c2*20-15-8-3-11-9-13(26(23,24)25)6-7-14(11)16(15)19-18-12-4-1-10(2-5-12)17(21)22;/h2*1-9,20H,(H,21,22)(H,23,24,25);/q;;+2/p-2", "smiles": "C1=CC(=CC=C1C(=O)O)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O.C1=CC(=CC=C1C(=O)O)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O.[Sr+2]"}, {"compound_id": 3210060, "pref_name": "ETHYL (2-CHLOROETHYLIDENE)CARBAZATE", "inchikey": "MOGRANVSCOEDEG-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9ClN2O2/c1-2-10-5(9)8-7-4-3-6/h4H,2-3H2,1H3,(H,8,9)", "smiles": "O=C(OCC)NN=CCCl"}, {"compound_id": 3428849, "pref_name": "2-(4-((3-BUTYL-5-(CARBOXY(PHENYL)METHYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "IZYPFAJSTQEKQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N4O5S/c1-2-3-13-24-31-32-29(39-25(28(37)38)20-9-5-4-6-10-20)33(24)18-19-14-16-21(17-15-19)30-26(34)22-11-7-8-12-23(22)27(35)36/h4-12,14-17,25H,2-3,13,18H2,1H3,(H,30,34)(H,35,36)(H,37,38)", "smiles": "CCCCc1nnc(SC(C(=O)O)c2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 2123260, "pref_name": "BUTABARBITAL SODIUM", "inchikey": "QORQZMBCPRBCAB-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H16N2O3.Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);/q;+1/p-1", "smiles": "CCC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+]"}, {"compound_id": 3247563, "pref_name": "3,5-DI(ACETAMIDO)-2,6-DIIODOBENZOIC ACID", "inchikey": "FMBYKVSRFAJNHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10I2N2O4/c1-4(16)14-6-3-7(15-5(2)17)10(13)8(9(6)12)11(18)19/h3H,1-2H3,(H,14,16)(H,15,17)(H,18,19)", "smiles": "CC(=O)Nc1cc(NC(C)=O)c(I)c(C(O)=O)c1I"}, {"compound_id": 3447875, "pref_name": "JEWENOL A", "inchikey": "KZBUOBLJHGAMHA-XEYLXHPYSA-N", "inchi": "InChI=1S/C20H34O4/c1-15-6-10-20(14-24)17(13-23)4-3-5-18(20)19(15,2)9-7-16(12-22)8-11-21/h4,8,15,18,21-24H,3,5-7,9-14H2,1-2H3/b16-8-/t15-,18-,19+,20-/m1/s1", "smiles": "C[C@@H]1CC[C@]2(CO)[C@H](CCC=C2CO)[C@@]1(C)CC\\C(=C\\CO)\\CO"}, {"compound_id": 3254142, "pref_name": "ISOBUTYL 2-BROMOPROPIONATE", "inchikey": "MAYJUJUXGCDPPX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13BrO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3", "smiles": "O=C(OCC(C)C)C(Br)C"}, {"compound_id": 2125640, "pref_name": "2-IMINOBIOTIN", "inchikey": "WWVANQJRLPIHNS-ZKWXMUAHSA-N", "inchi": "InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1", "smiles": "N=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1"}, {"compound_id": 3232743, "pref_name": "1-[2-(2-BUTOXYETHOXY)PROPOXY]PROPAN-2-OL", "inchikey": "ZENPKPOPTRKSMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O4/c1-4-5-6-14-7-8-16-12(3)10-15-9-11(2)13/h11-13H,4-10H2,1-3H3", "smiles": "OC(C)COCC(OCCOCCCC)C"}, {"compound_id": 3205619, "pref_name": "ZICONOTIDE", "inchikey": "BPKIMPVREBSLAJ-QTBYCLKRSA-N", "inchi": "InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28-104)124-82(152)55(107)44-172-174-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-/m0/s1", "smiles": "[H]/N=C(/N)NCCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC3=O)[C@@H](C)O)CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)O)Cc4ccc(cc4)O)CCSC)CC(C)C)CCCN/C(=N[H])/N)CO)CCCCN)C)CCCCN)CCCCN)N)C(=O)N)CCCCN)CO"}, {"compound_id": 3250603, "pref_name": "3A,4,7,7A-TETRAHYDRO-4,7-METHANO-1H-INDENYL METHACRYLATE", "inchikey": "APJQZXPTPACCNB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16O2/c1-8(2)14(15)16-12-6-5-11-9-3-4-10(7-9)13(11)12/h3-6,9-13H,1,7H2,2H3", "smiles": "O=C(OC1C=CC2C3C=CC(C3)C12)C(=C)C"}, {"compound_id": 3220859, "pref_name": "(+)-BORNEOL", "inchikey": "DTGKSKDOIYIVQL-ZCUBBSJVSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m0/s1", "smiles": "CC1(C)C2CCC1(C)[C@@H](O)C2"}, {"compound_id": 3232235, "pref_name": "DISULFIDE, ETHYL METHYL", "inchikey": "XLTBPTGNNLIKRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3", "smiles": "CCSSC"}, {"compound_id": 3257339, "pref_name": "(2E)-2,3-DIBROMO-2-BUTENE-1,4-DIOL", "inchikey": "MELXIJRBKWTTJH-ONEGZZNKSA-N", "inchi": "InChI=1S/C4H6Br2O2/c5-3(1-7)4(6)2-8/h7-8H,1-2H2/b4-3+", "smiles": "OC/C(=C(Br)/CO)/Br"}, {"compound_id": 2123365, "pref_name": "CEFTAZIDIME", "inchikey": "ORFOPKXBNMVMKC-DWVKKRMSSA-N", "inchi": "InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1", "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O"}, {"compound_id": 3444814, "pref_name": "5-(((4-BROMOPHENETHYL)(3-PHENYLPROPYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "UFCQXBIKHDBZAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28BrNO2/c1-29-25-14-11-22(18-24(25)28)19-27(16-5-8-20-6-3-2-4-7-20)17-15-21-9-12-23(26)13-10-21/h2-4,6-7,9-14,18,28H,5,8,15-17,19H2,1H3", "smiles": "COc1ccc(CN(CCCc2ccccc2)CCc3ccc(Br)cc3)cc1O"}, {"compound_id": 3208605, "pref_name": "2-(METHYL((PERFLUOROHEXYL)METHYLSULFONYL)AMINO)ETHYL 2-PROPENOATE", "inchikey": "JERPDWBDDQYOBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F13NO4S/c1-3-7(28)31-5-4-27(2)32(29,30)6-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h3H,1,4-6H2,2H3", "smiles": "C(N([S](=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C=C"}, {"compound_id": 3243801, "pref_name": "HEX-5-ENAL", "inchikey": "USLRUYZDOLMIRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2,6H,1,3-5H2", "smiles": "C=CCCCC=O"}, {"compound_id": 3214505, "pref_name": "6-(2-TERT-BUTYL-6-{3-TERT-BUTYL-2-[(DODECAHYDRO-6H-DIBENZO[D,F][1,3,2]DIOXAPHOSPHEPIN-6-YL)OXY]-5-METHOXYCYCLOHEXYL}-4-METHOXYPHENOXY)DODECAHYDRO-6H-DIBENZO[D,F][1,3,2]DIOXAPHOSPHEPINE", "inchikey": "WUFGFUAXCBPGOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H44O8P2/c1-45(2,3)37-27-29(47-7)25-35(43(37)53-55-49-39-21-13-9-17-31(39)32-18-10-14-22-40(32)50-55)36-26-30(48-8)28-38(46(4,5)6)44(36)54-56-51-41-23-15-11-19-33(41)34-20-12-16-24-42(34)52-56/h9-28H,1-8H3", "smiles": "COc1cc(c(Op2oc3ccccc3c3ccccc3o2)c(c1)C(C)(C)C)-c1cc(OC)cc(c1Op1oc2ccccc2c2ccccc2o1)C(C)(C)C"}, {"compound_id": 3442765, "pref_name": "2-(4-METHYLSTYRYL)-3-(5-P-TOLYL-1,3,4-OXADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "VBWFDQMFESHIGA-DTQAZKPQSA-N", "inchi": "InChI=1S/C26H20N4O2/c1-17-7-11-19(12-8-17)13-16-23-27-22-6-4-3-5-21(22)25(31)30(23)26-29-28-24(32-26)20-14-9-18(2)10-15-20/h3-16H,1-2H3/b16-13+", "smiles": "Cc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4oc(nn4)c5ccc(C)cc5)cc1"}, {"compound_id": 3261828, "pref_name": "MEIQX", "inchikey": "DVCCCQNKIYNAKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)", "smiles": "Cc1cnc2ccc3c(c2n1)nc(n3C)N"}, {"compound_id": 3227374, "pref_name": "ESTRA-1,3,5(10),7-TETRAENE-3,17A-DIOL 17-ACETATE", "inchikey": "CCPTXKVXEUQMCP-MDNKFWRPSA-N", "inchi": "InChI=1/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4-6,11,16,18-19,22H,3,7-10H2,1-2H3", "smiles": "O=C(OC1CCC2C3=CCC4=CC(O)=CC=C4C3CCC12C)C"}, {"compound_id": 3252869, "pref_name": "DIPENTAERYTHRITOL HEXASTEARATE", "inchikey": "IQXDUKXUDQPOBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C118H226O13/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-111(119)126-105-117(106-127-112(120)98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2,107-128-113(121)99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)103-125-104-118(108-129-114(122)100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4,109-130-115(123)101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)110-131-116(124)102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6/h7-110H2,1-6H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3204731, "pref_name": "LAURYLDIETHANOLAMINE", "inchikey": "NKFNBVMJTSYZDV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3", "smiles": "OCCN(CCO)CCCCCCCCCCCC"}, {"compound_id": 3198862, "pref_name": "HEXASODIUM 4-AMINO-3,6-BIS[[4-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "RVPGUBORVDMUDA-UHFFFAOYSA-H", "inchi": "InChI=1/C40H29Cl2N15O19S6.6Na/c41-35-48-37(44-18-1-7-22(8-2-18)77(59,60)61)52-39(50-35)46-20-5-11-24(26(15-20)79(65,66)67)54-56-32-28(81(71,72)73)13-17-14-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-12-6-21(16-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-3-9-23(10-4-19)78(62,63)64;;;;;;/h1-16,58H,43H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,44,46,48,50,52)(H2,45,47,49,51,53);;;;;;/q;6*+1/p-6", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=NC(Cl)=NC(=N2)NC3=CC=C(N=NC4=C(O)C=5C(C=C4S(=O)(=O)[O-])=CC(=C(N=NC6=CC=C(C=C6S(=O)(=O)[O-])NC=7N=C(Cl)N=C(N7)NC8=CC=C(C=C8)S(=O)(=O)[O-])C5N)S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-]"}, {"compound_id": 3442212, "pref_name": "3-COUMARANONE", "inchikey": "MGKPCLNUSDGXGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2", "smiles": "O=C1COc2ccccc12"}, {"compound_id": 3441468, "pref_name": "(S)-ETHYL 2-(3-((2-CHLOROTHIAZOL-5-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)PROPANOATE", "inchikey": "BZOCCIIKPZNRQS-QMMMGPOBSA-N", "inchi": "InChI=1S/C12H17ClN6O4S/c1-3-23-10(20)8(2)18-6-15-12(16-19(21)22)17(7-18)5-9-4-14-11(13)24-9/h4,8H,3,5-7H2,1-2H3,(H,15,16)/t8-/m0/s1", "smiles": "CCOC(=O)[C@H](C)N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2cnc(Cl)s2)C1"}, {"compound_id": 3453094, "pref_name": "4-(3-BROMOPHENYL)-2-(2-((4-CHLOROPHENOXY)METHYL)PHENYL)THIAZOLE", "inchikey": "RBFDRVLRAHDAIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15BrClNOS/c23-17-6-3-5-15(12-17)21-14-27-22(25-21)20-7-2-1-4-16(20)13-26-19-10-8-18(24)9-11-19/h1-12,14H,13H2", "smiles": "Clc1ccc(OCc2ccccc2c3nc(cs3)c4cccc(Br)c4)cc1"}, {"compound_id": 3434665, "pref_name": "N'-TERT-BUTYL-2,4-DIMETHYL-N'-(4-NITROBENZOYL)-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "KRDBQZILWBCTNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O5/c1-13-12-18-14(2)17(10-11-19(18)30-13)20(26)23-24(22(3,4)5)21(27)15-6-8-16(9-7-15)25(28)29/h6-11,13H,12H2,1-5H3,(H,23,26)", "smiles": "CC1Cc2c(C)c(ccc2O1)C(=O)NN(C(=O)c3ccc(cc3)[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 3446794, "pref_name": "7-METHOXYAPIGENINIDIN", "inchikey": "VQSWXDUWNOYURP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4.ClH/c1-19-12-8-14(18)13-6-7-15(20-16(13)9-12)10-2-4-11(17)5-3-10;/h2-9H,1H3,(H-,17,18);1H", "smiles": "[Cl-].COc1cc(O)c2ccc([o+]c2c1)c3ccc(O)cc3"}, {"compound_id": 3432817, "pref_name": "SID515168 ", "inchikey": "QOBLNAMMILBXCH-MZXODVADSA-N", "inchi": "InChI=1S/C47H50FNO14/c1-24-31(61-43(57)36(53)35(27-13-9-7-10-14-27)49-41(55)28-15-11-8-12-16-28)22-47(58)40(62-42(56)29-17-19-30(48)20-18-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,49,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccc(F)cc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3209427, "pref_name": "XYLAMIDINE TOSILATE", "inchikey": "JRYTUFKIORWTNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O2/c1-14-6-4-7-16(10-14)11-19(20)21-13-15(2)23-18-9-5-8-17(12-18)22-3/h4-10,12,15H,11,13H2,1-3H3,(H2,20,21)", "smiles": "COc1cccc(OC(C)C[NH2+]C(=N)Cc2cccc(C)c2)c1.Cc3ccc(cc3)[S]([O-])(=O)=O"}, {"compound_id": 3198382, "pref_name": "CHOLEST-5-EN-3\u00df-YL HYDROGEN PHTHALATE", "inchikey": "DNRPYEJJPBQNQB-MMFRCHASSA-N", "inchi": "InChI=1/C35H50O4/c1-22(2)9-8-10-23(3)29-15-16-30-28-14-13-24-21-25(17-19-34(24,4)31(28)18-20-35(29,30)5)39-33(38)27-12-7-6-11-26(27)32(36)37/h6-7,11-13,22-23,25,28-31H,8-10,14-21H2,1-5H3,(H,36,37)", "smiles": "O=C(O)C=1C=CC=CC1C(=O)OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2"}, {"compound_id": 3203800, "pref_name": "BENZENE, 1-CHLORO-3-METHOXY-", "inchikey": "YUKILTJWFRTXGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3", "smiles": "COc1cccc(Cl)c1"}, {"compound_id": 3460897, "pref_name": "ISOPROPYL 4-HYDROXYBENZOATE", "inchikey": "CMHMMKSPYOOVGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3", "smiles": "CC(C)OC(=O)c1ccc(O)cc1"}, {"compound_id": 3435937, "pref_name": "N,N'-(PENTANE-1,5-DIYL)DIPROPANE-1-SULFONAMIDE", "inchikey": "RJFPSJOEWBBPCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H26N2O4S2/c1-3-10-18(14,15)12-8-6-5-7-9-13-19(16,17)11-4-2/h12-13H,3-11H2,1-2H3", "smiles": "CCCS(=O)(=O)NCCCCCNS(=O)(=O)CCC"}, {"compound_id": 3247320, "pref_name": "TETRAHYDRO-4-METHYLPHTHALIC ANHYDRIDE", "inchikey": "XJMUIXMLTVKITM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5H,2-4H2,1H3", "smiles": "CC1CCC2=C(C1)C(=O)OC2=O"}, {"compound_id": 3447378, "pref_name": "(+/-)-1ALPHA-PHENYL-3BETA,3A BETA-EPOXY-OCTAHYDRO-INDAN-2-ONE", "inchikey": "QQEHLVALVYPRFH-VIRABCJISA-N", "inchi": "InChI=1S/C15H16O2/c16-13-12(10-6-2-1-3-7-10)11-8-4-5-9-15(11)14(13)17-15/h1-3,6-7,11-12,14H,4-5,8-9H2/t11-,12-,14+,15-/m0/s1", "smiles": "O=C1[C@H]2O[C@]23CCCC[C@H]3[C@@H]1c4ccccc4"}, {"compound_id": 2125317, "pref_name": "SULFACETAMIDE SODIUM", "inchikey": "IHCDKJZZFOUARO-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H10N2O3S.Na.H2O/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;;/h2-5H,9H2,1H3,(H,10,11);;1H2/q;+1;/p-1", "smiles": "CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.O.[Na+]"}, {"compound_id": 3247551, "pref_name": "PIPEQUALINE", "inchikey": "AMEWZCMTSIONOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2", "smiles": "c1ccc(-c2cc(CCC3CCNCC3)c3ccccc3n2)cc1"}, {"compound_id": 3249840, "pref_name": "N-DEETHYLATED  AC1MIP3E", "inchikey": "BWTHWMSRTKTAFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO3/c1-4-23-17-11-16-21(2,3)26-20(24)22(25,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5,7-8,12-13,19,23,25H,4,6,9-10,14-15,17H2,1-3H3", "smiles": "CCNCC#CC(C)(C)OC(=O)C(c1ccccc1)(C1CCCCC1)O"}, {"compound_id": 3238433, "pref_name": "ISATIN-3-OXIME", "inchikey": "LNMAXZZQNSPQSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c11-8-7(10-12)5-3-1-2-4-6(5)9-8/h1-4,12H,(H,9,10,11)", "smiles": "ONC1=c2ccccc2=NC1=O"}, {"compound_id": 3436194, "pref_name": "2-(2-CHLOROPHENYL)-6-METHYL-4H-CHROMEN-4-ONE", "inchikey": "OUZCZZYDKJMPPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClO2/c1-10-6-7-15-12(8-10)14(18)9-16(19-15)11-4-2-3-5-13(11)17/h2-9H,1H3", "smiles": "Cc1ccc2OC(=CC(=O)c2c1)c3ccccc3Cl"}, {"compound_id": 3199163, "pref_name": "N-[5-(ALLYLAMINO)-2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "OZNDVUMCDNKAGE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17ClN6O6/c1-4-5-20-15-8-13(21-10(2)26)14(9-17(15)31-3)22-23-18-12(19)6-11(24(27)28)7-16(18)25(29)30/h4,6-9,20H,1,5H2,2-3H3,(H,21,26)", "smiles": "O=C(NC=1C=C(NCC=C)C(OC)=CC1N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C"}, {"compound_id": 3458194, "pref_name": "(2S)-3-[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)PHENYL]-2-[((2S)-2-{[(4-METHOXYPHENYL)ACETYL]AMINO}-3-PHENYLPROPANOYL)AMINO]-N-PENTYLPROPANAMIDE", "inchikey": "BDKBZCGREBPIMH-KYJUHHDHSA-N", "inchi": "InChI=1S/C35H40N4O7S/c1-3-4-8-19-36-34(42)29(21-25-11-15-27(16-12-25)31-23-33(41)39-47(31,44)45)38-35(43)30(20-24-9-6-5-7-10-24)37-32(40)22-26-13-17-28(46-2)18-14-26/h5-7,9-18,23,29-30H,3-4,8,19-22H2,1-2H3,(H,36,42)(H,37,40)(H,38,43)(H,39,41)/t29-,30-/m0/s1", "smiles": "CCCCCNC(=O)[C@H](Cc1ccc(cc1)C2=CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccc(OC)cc4"}, {"compound_id": 3441683, "pref_name": "CARBAMOTHIOIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,S-HEXYL ESTER", "inchikey": "FLLHRWBILQAONL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O2S2/c1-2-3-4-5-6-16-10(15)11-9(14)8-7-17-13-12-8/h7H,2-6H2,1H3,(H,11,14,15)", "smiles": "CCCCCCSC(=O)NC(=O)c1csnn1"}, {"compound_id": 3450580, "pref_name": "METHYL 3-HYDROXYBENZOATE", "inchikey": "YKUCHDXIBAQWSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3", "smiles": "COC(=O)c1cccc(O)c1"}, {"compound_id": 3251551, "pref_name": "3-(3,4-DICHLOROPHENYL)LACTIC ACID", "inchikey": "QREPBOPOIRZWDG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8Cl2O3/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,12H,4H2,(H,13,14)", "smiles": "O=C(O)C(O)CC1=CC=C(Cl)C(Cl)=C1"}, {"compound_id": 3236630, "pref_name": "3-CHLORO-4-HYDROXY-5-METHOXYBENZOIC ACID", "inchikey": "XBRYEHVBBMSSCG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7ClO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)", "smiles": "O=C(O)C1=CC(Cl)=C(O)C(OC)=C1"}, {"compound_id": 3197595, "pref_name": "N-(N-((1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)ACETYL)GLYCYL)GLYCINE", "inchikey": "QPJQIQMWOUOCOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O6/c18-10(16-6-12(20)21)5-15-11(19)7-17-13(22)8-3-1-2-4-9(8)14(17)23/h1-4H,5-7H2,(H,15,19)(H,16,18)(H,20,21)", "smiles": "OC(=O)CNC(=O)CNC(=O)CN1C(=O)c2ccccc2C1=O"}, {"compound_id": 2127269, "pref_name": "LYCOPENE", "inchikey": "OAIJSZIZWZSQBC-GYZMGTAESA-N", "inchi": "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+", "smiles": "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCC=C(C)C"}, {"compound_id": 3258077, "pref_name": "BENZONITRILE, 4-[[(4-PROPYLPHENYL)METHYLENE]AMINO]-", "inchikey": "WNPUCDQWHSMXIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2/c1-2-3-14-4-6-16(7-5-14)13-19-17-10-8-15(12-18)9-11-17/h4-11,13H,2-3H2,1H3/b19-13+", "smiles": "CCCc1ccc(C=Nc2ccc(cc2)C#N)cc1"}, {"compound_id": 3220812, "pref_name": "1,2-ETHANEDIAMINE, N,N'-DIOCTYL-N-[2-(OCTYLAMINO)ETHYL]-", "inchikey": "RFINSRZFFYSEDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H61N3/c1-4-7-10-13-16-19-22-29-24-27-31(26-21-18-15-12-9-6-3)28-25-30-23-20-17-14-11-8-5-2/h29-30H,4-28H2,1-3H3", "smiles": "CCCCCCCCNCCN(CCCCCCCC)CCNCCCCCCCC"}, {"compound_id": 3196454, "pref_name": "2-METHYL-4-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)-2-BUTEN-1-OL", "inchikey": "MTVBNJVZZAQKRV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h5-6,12,14H,7-9H2,1-4H3", "smiles": "CC(CO)=CCC1CC=C(C)C1(C)C"}, {"compound_id": 3436545, "pref_name": "1-(4-ACETAMIDOPHENY)-2-(4-(METHYLSULFONYL)PHENYL)-4,5,6,7-TETRAHYDRO-1H-BENZO[D]IMIDAZOLE", "inchikey": "UFLPQYIOKNNSLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O3S/c1-15(26)23-17-9-11-18(12-10-17)25-21-6-4-3-5-20(21)24-22(25)16-7-13-19(14-8-16)29(2,27)28/h7-14H,3-6H2,1-2H3,(H,23,26)", "smiles": "CC(=O)Nc1ccc(cc1)n2c3CCCCc3nc2c4ccc(cc4)S(=O)(=O)C"}, {"compound_id": 3224399, "pref_name": "5-AMINO-8-BROMO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-1,6-DISULPHONIC ACID", "inchikey": "OEBFYWPAABOJCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8BrNO8S2/c15-6-4-8(26(22,23)24)12(16)11-10(6)14(18)9-5(13(11)17)2-1-3-7(9)25(19,20)21/h1-4H,16H2,(H,19,20,21)(H,22,23,24)", "smiles": "Nc1c(cc(Br)c2c1C(=O)c1cccc(c1C2=O)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3243160, "pref_name": "ETHYL N2-((TERT-BUTOXY)CARBONYL)-L-ARGININATE", "inchikey": "JKZMXQZMRLNPJJ-VIFPVBQESA-N", "inchi": "InChI=1S/C13H26N4O4/c1-5-20-10(18)9(7-6-8-16-11(14)15)17-12(19)21-13(2,3)4/h9H,5-8H2,1-4H3,(H,17,19)(H4,14,15,16)/t9-/m0/s1", "smiles": "CCOC(=O)C(CCCN=C(N)N)NC(=O)OC(C)(C)C"}, {"compound_id": 3244339, "pref_name": "3-(BROMOMETHYL)BENZOPHENONE", "inchikey": "SZJQXQICJDHRJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrO/c15-10-11-5-4-8-13(9-11)14(16)12-6-2-1-3-7-12/h1-9H,10H2", "smiles": "BrCc1cccc(c1)C(=O)c1ccccc1"}, {"compound_id": 3207189, "pref_name": "2-HYDROXY-4-[2-HYDROXY-3-(OCTOXY)PROPOXY]PHENYL PHENYL KETONE", "inchikey": "RDQYDSWLGCAASI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O5/c1-2-3-4-5-6-10-15-28-17-20(25)18-29-21-13-14-22(23(26)16-21)24(27)19-11-8-7-9-12-19/h7-9,11-14,16,20,25-26H,2-6,10,15,17-18H2,1H3", "smiles": "CCCCCCCCOCC(O)COc1ccc(c(O)c1)C(=O)c2ccccc2"}, {"compound_id": 3454297, "pref_name": "7-CARBOXY-2-(HYDROXYIMINO)HEPTAN-1-AMINIUM CHLORIDE", "inchikey": "YIHCSLNFKMFQRF-HCUGZAAXSA-N", "inchi": "InChI=1S/C8H16N2O3.ClH/c9-6-7(10-13)4-2-1-3-5-8(11)12;/h13H,1-6,9H2,(H,11,12);1H/b10-7+;", "smiles": "Cl.NC\\C(=N\\O)\\CCCCCC(=O)O"}, {"compound_id": 3454561, "pref_name": "(S)-N-(3-METHOXY-4-(PENT-2-YNYLOXY)PHENETHYL)-4-METHYL-2-(METHYLSULFONAMIDO)PENTANAMIDE", "inchikey": "NOWTUEYUWFJAIN-SFHVURJKSA-N", "inchi": "InChI=1S/C21H32N2O5S/c1-6-7-8-13-28-19-10-9-17(15-20(19)27-4)11-12-22-21(24)18(14-16(2)3)23-29(5,25)26/h9-10,15-16,18,23H,6,11-14H2,1-5H3,(H,22,24)/t18-/m0/s1", "smiles": "CCC#CCOc1ccc(CCNC(=O)[C@H](CC(C)C)NS(=O)(=O)C)cc1OC"}, {"compound_id": 3237490, "pref_name": "ETHANAMINE, 2,2'-[METHYLENEBIS(OXY)]BIS[N,N-DIMETHYL-", "inchikey": "GIAGDEKSOVTMFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22N2O2/c1-10(2)5-7-12-9-13-8-6-11(3)4/h5-9H2,1-4H3", "smiles": "CN(C)CCOCOCCN(C)C"}, {"compound_id": 3201587, "pref_name": "PROPANEDINITRILE, DICHLORO-", "inchikey": "NCWGPYPDPWOJKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl2N2/c4-3(5,1-6)2-7", "smiles": "ClC(Cl)(C#N)C#N"}, {"compound_id": 3249587, "pref_name": "2-[3-[(3-CYCLOPENTYLOXY-4-METHOXYPHENYL)METHYL]-6-ETHYLIMINO-7H-PURIN-8-YL]PROPAN-2-OL", "inchikey": "OSTFNEZNNFLHJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31N5O3/c1-5-24-20-19-21(27-22(26-19)23(2,3)29)28(14-25-20)13-15-10-11-17(30-4)18(12-15)31-16-8-6-7-9-16/h10-12,14,16,24,29H,5-9,13H2,1-4H3", "smiles": "CCNc1c2c(nc(C(C)(C)O)n2)n(Cc2ccc(c(c2)OC2CCCC2)OC)cn1"}, {"compound_id": 3229224, "pref_name": "N-(2-(P-BROMOPHENOXY)ETHYL)PYRROLIDINE", "inchikey": "YDWKSSWZGXRQET-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16BrNO/c13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14/h3-6H,1-2,7-10H2", "smiles": "Brc1ccc(OCCN2CCCC2)cc1"}, {"compound_id": 3230451, "pref_name": "2H-1,3,5-OXADIAZINE-2,4,6(3H,5H)-TRIONE, 3,5-BIS(6-ISOCYANATOHEXYL)-", "inchikey": "CWYAQUMZIHGIEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N4O6/c22-13-18-9-5-1-3-7-11-20-15(24)21(17(26)27-16(20)25)12-8-4-2-6-10-19-14-23/h1-12H2", "smiles": "O=C=NCCCCCCn1c(=O)oc(=O)n(CCCCCCN=C=O)c1=O"}, {"compound_id": 3245087, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-4-[(2-METHOXY-5-NITROPHENYL)AZO]-N-(2-METHOXYPHENYL)-", "inchikey": "FCYFCQMBEXQZBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4O6/c1-34-21-10-6-5-9-19(21)26-25(31)18-13-15-7-3-4-8-17(15)23(24(18)30)28-27-20-14-16(29(32)33)11-12-22(20)35-2/h3-14,27H,1-2H3,(H,26,31)/b28-23-", "smiles": "COc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2c(OC)ccc(c2)[N+](=O)[O-])/C1=O"}, {"compound_id": 3440984, "pref_name": "12-ACETYL-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]-TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "HZQAOWCJJCVCHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O2/c1-9(19)18-11-7-14(2,17-13(18)16-8-15)20-12-6-4-3-5-10(11)12/h3-6,11H,7H2,1-2H3,(H,16,17)", "smiles": "CC(=O)N1C2CC(C)(N/C/1=N\\C#N)Oc3ccccc23"}, {"compound_id": 3122851, "pref_name": "NIFEKALANT", "inchikey": "OEBPANQZQGQPHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3", "smiles": "Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O"}, {"compound_id": 3208682, "pref_name": "DIETHYL NITROMALONATE", "inchikey": "DAKKWKYIQGMKOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h5H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]"}, {"compound_id": 3209055, "pref_name": "GERMITETRINE", "inchikey": "KBGNYIWYDYVUFP-KLJFEWTOSA-N", "inchi": "InChI=1S/C41H63NO14/c1-10-20(3)34(46)55-33-31(45)30-24(18-42-17-19(2)11-12-28(42)38(30,9)49)25-16-39-32(40(25,33)50)26(53-23(6)44)15-27-36(39,7)14-13-29(41(27,51)56-39)54-35(47)37(8,48)21(4)52-22(5)43/h19-21,24-33,45,48-51H,10-18H2,1-9H3/t19-,20+,21+,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1", "smiles": "CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@]6([C@H](CC7)OC(=O)[C@](C)([C@@H](C)OC(=O)C)O)O)C)OC(=O)C)O)O"}, {"compound_id": 3209521, "pref_name": "BROMAL HYDRATE", "inchikey": "NJHVMXFNIZTTBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Br3O2/c3-2(4,5)1(6)7/h1,6-7H", "smiles": "OC(O)C(Br)(Br)Br"}, {"compound_id": 3234402, "pref_name": "CHLORFENAPYR", "inchikey": "CWFOCCVIPCEQCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3", "smiles": "CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1"}, {"compound_id": 3193771, "pref_name": "MERCURY(II) SULFIDE", "inchikey": "QXKXDIKCIPXUPL-UHFFFAOYSA-N", "inchi": "InChI=1S/Hg.S", "smiles": "S=[Hg]"}, {"compound_id": 3430428, "pref_name": "GEDUNIN", "inchikey": "YJXDGWUNRYLINJ-BHAPSIHVSA-N", "inchi": "InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1", "smiles": "CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]45[C@]13C)c6cocc6"}, {"compound_id": 3212927, "pref_name": "DEHYDRONICARDIPINE", "inchikey": "GROZWIBBDLLXKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15H,13-14,16H2,1-4H3", "smiles": "Cc1c(c(c2cccc(c2)N(=O)=O)c(c(C)n1)C(=O)OCCN(C)Cc1ccccc1)C(=O)OC"}, {"compound_id": 3430645, "pref_name": "(4AS,6AS,6BR,8AS,12AS,12BR,14BS)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID", "inchikey": "MXEMKMNFLXVQBW-CDNBJWEZSA-N", "inchi": "InChI=1S/C30H48O2/c1-25(2)15-17-30(24(31)32)18-16-28(6)20(21(30)19-25)9-10-23-27(5)13-8-12-26(3,4)22(27)11-14-29(23,28)7/h9,21-23H,8,10-19H2,1-7H3,(H,31,32)/t21-,22-,23+,27-,28+,29+,30-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3246091, "pref_name": "FLUOROACETYL CHLORIDE", "inchikey": "ZBHDTYQJAQDBIH-UHFFFAOYSA-N", "inchi": "InChI=1/C2H2ClFO/c3-2(5)1-4/h1H2", "smiles": "O=C(Cl)CF"}, {"compound_id": 3254463, "pref_name": "3-[[6-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-\u00df-D-GLUCOPYRANOSYL]OXY]-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-6-(HYDROXYMETHYL)-4H-BENZOPYRAN-4-ONE", "inchikey": "FQQSVXJEJNGDOF-UHFFFAOYSA-N", "inchi": "InChI=1/C22H22O14/c1-7-19(29)21(30,31)22(32,33)20(34-7)36-18-16(28)14-13(5-11(25)9(6-23)15(14)27)35-17(18)8-2-3-10(24)12(26)4-8/h2-5,7,19-20,23-27,29-33H,6H2,1H3", "smiles": "O=C1C(OC2OC(C)C(O)C(O)(O)C2(O)O)=C(OC3=CC(O)=C(C(O)=C13)CO)C=4C=CC(O)=C(O)C4"}, {"compound_id": 3209968, "pref_name": "SODIUM HYPOCHLORITE PHOSPHATE", "inchikey": "BAMNLULPLWLXPO-UHFFFAOYSA-B", "inchi": "InChI=1S/ClO.13Na.4H3O4P/c1-2;;;;;;;;;;;;;;4*1-5(2,3)4/h;;;;;;;;;;;;;;4*(H3,1,2,3,4)/q-1;13*+1;;;;/p-12", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]Cl.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O"}, {"compound_id": 3254245, "pref_name": "ETHYL 3-(4-HYDROXY-3-METHOXYPHENYL)PROPIONATE", "inchikey": "XFJQZDADXNOFTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4,6,8,13H,3,5,7H2,1-2H3", "smiles": "CCOC(=O)CCc1cc(OC)c(O)cc1"}, {"compound_id": 3257327, "pref_name": "N-[3-(DIMETHYLAMINO)PROPYL]UNDEC-10-ENAMIDE", "inchikey": "AYGYDSKVANLUER-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32N2O/c1-4-5-6-7-8-9-10-11-13-16(19)17-14-12-15-18(2)3/h4H,1,5-15H2,2-3H3,(H,17,19)", "smiles": "CN(C)CCCNC(=O)CCCCCCCCC=C"}, {"compound_id": 3243737, "pref_name": "N-(PERFLUORO-1-OXONONYL)-N-METHYLGLYCINE SODIUM SALT", "inchikey": "KGVPINIFWHGDKX-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H6F17NO3/c1-30(2-3(31)32)4(33)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H2,1H3,(H,31,32)", "smiles": "[Na+].CN(CC([O-])=O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3434428, "pref_name": "CARABRYL 4-METHOXYBENZOATE", "inchikey": "FEDLKFIMCHFAEO-SEEHDLRDSA-N", "inchi": "InChI=1S/C23H28O5/c1-13(27-22(25)15-6-8-16(26-4)9-7-15)5-10-18-19-11-17-14(2)21(24)28-20(17)12-23(18,19)3/h6-9,13,17-20H,2,5,10-12H2,1,3-4H3/t13?,17-,18?,19+,20-,23-/m1/s1", "smiles": "COc1ccc(cc1)C(=O)OC(C)CCC2[C@@H]3C[C@H]4[C@@H](C[C@]23C)OC(=O)C4=C"}, {"compound_id": 3256306, "pref_name": "5-HYDROXY-2-NITROBENZALDEHYDE", "inchikey": "XLYPHUGUKGMURE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10H", "smiles": "Oc1cc(C=O)c(cc1)[N+](=O)[O-]"}, {"compound_id": 3237396, "pref_name": "3-METHYLPYRIDAZINE", "inchikey": "MXDRPNGTQDRKQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2/c1-5-3-2-4-6-7-5/h2-4H,1H3", "smiles": "CC1=CC=CN=N1"}, {"compound_id": 3214562, "pref_name": "4-BROMO-M-TOLUIDINE", "inchikey": "MMEGELSFOYDPQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8BrN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3", "smiles": "Cc1c(Br)ccc(N)c1"}, {"compound_id": 3205951, "pref_name": "AMISULPRIDE-MET 12 -339", "inchikey": "VXYBVCGIVXWTJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO8S2/c1-3-20(14,15)9-4-6(10(12)13)8(19-2)5-7(9)11-21(16,17)18/h4-5,11H,3H2,1-2H3,(H,12,13)(H,16,17,18)", "smiles": "S(=O)(c1c(NS(=O)(O)=O)cc(OC)c(C(O)=O)c1)(CC)=O"}, {"compound_id": 3448251, "pref_name": "2,2'-(1,6-ADIPOYL)-BIS-[5-METHYL-3(2H)-ISOXAZOLONE]", "inchikey": "PDLMRRWMBNLNGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O6/c1-9-7-13(19)15(21-9)11(17)5-3-4-6-12(18)16-14(20)8-10(2)22-16/h7-8H,3-6H2,1-2H3", "smiles": "CC1=CC(=O)N(O1)C(=O)CCCCC(=O)N2OC(=CC2=O)C"}, {"compound_id": 3210980, "pref_name": "N-METHYL-1-(METHYLTHIO)-2-NITROVINYLAMINE", "inchikey": "YQFHPXZGXNYYLD-ONEGZZNKSA-N", "inchi": "InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/b4-3+", "smiles": "CNC(SC)=C/[N+]([O-])=O"}, {"compound_id": 3438899, "pref_name": "(R)-3-(4-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)PHENYL)-2-(1H-PYRROL-1-YL)PROPANOIC ACID", "inchikey": "OCWDFPOKWYMLGH-HSZRJFAPSA-N", "inchi": "InChI=1S/C25H24N2O4/c1-18-22(26-24(31-18)20-7-3-2-4-8-20)13-16-30-21-11-9-19(10-12-21)17-23(25(28)29)27-14-5-6-15-27/h2-12,14-15,23H,13,16-17H2,1H3,(H,28,29)/t23-/m1/s1", "smiles": "Cc1oc(nc1CCOc2ccc(C[C@H](C(=O)O)n3cccc3)cc2)c4ccccc4"}, {"compound_id": 2131272, "pref_name": "PHENYLEPHRINE", "inchikey": "SONNWYBIRXJNDC-VIFPVBQESA-N", "inchi": "InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1", "smiles": "CNC[C@H](O)c1cccc(O)c1"}, {"compound_id": 2321108, "pref_name": "TOLBUTAMIDE SODIUM, STERILE", "inchikey": "QKHDBRQBSNZFAK-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H18N2O3S.Na/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11;/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15);/q;+1/p-1", "smiles": "CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1.[Na+]"}, {"compound_id": 3220092, "pref_name": "SODIUM 4-(3-METHYL-1,2,4-THIADIAZOL-5-YL)-1-PIPERAZINECARBODITHIOATE", "inchikey": "JCLQYCSHSFILAG-UHFFFAOYSA-M", "inchi": "InChI=1/C8H12N4S3.Na/c1-6-9-7(15-10-6)11-2-4-12(5-3-11)8(13)14;/h2-5H2,1H3,(H,13,14);/q;+1/p-1", "smiles": "[Na+].S=C([S-])N1CCN(C2=NC(=NS2)C)CC1"}, {"compound_id": 3211405, "pref_name": "METHYL 2-HEXYL-3-OXOCYCLOPENTANEACETATE", "inchikey": "GLASPHLTTAHWPI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O3/c1-3-4-5-6-7-12-11(8-9-13(12)15)10-14(16)17-2/h11-12H,3-10H2,1-2H3", "smiles": "O=C(OC)CC1CCC(=O)C1CCCCCC"}, {"compound_id": 3454136, "pref_name": "ETHYL 2-((2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)THIOPHEN-3-YL)METHOXY)ACETATE", "inchikey": "BBNOCUMTCFQDAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O8S2/c1-4-28-13(21)9-27-8-10-5-6-29-14(10)30(23,24)20-16(22)19-15-17-11(25-2)7-12(18-15)26-3/h5-7H,4,8-9H2,1-3H3,(H2,17,18,19,20,22)", "smiles": "CCOC(=O)COCc1ccsc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3220904, "pref_name": "N-(2-(6-METHOXY-1-METHYL-9H-CARBAZOL-2-YL)ETHYL)-N-(PHENYLMETHYL)ACETAMIDE", "inchikey": "IIJIFXSCYADHHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N2O2/c1-17-20(13-14-27(18(2)28)16-19-7-5-4-6-8-19)9-11-22-23-15-21(29-3)10-12-24(23)26-25(17)22/h4-12,15,26H,13-14,16H2,1-3H3", "smiles": "COc1ccc2[nH]c3c(ccc(CCN(Cc4ccccc4)C(=O)C)c3C)c2c1"}, {"compound_id": 2322043, "pref_name": "MOTEXAFIN", "inchikey": "AHNIKTNNZJNCFN-CNEPGKQSSA-N", "inchi": "InChI=1S/C48H67N5O10/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40/h27-32,51,54-55H,7-26H2,1-6H3/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+", "smiles": "CCc1c(CC)c2cc3nc(cnc4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4ncc4nc(cc1[nH]2)C(CCCO)=C4C)C(C)=C3CCCO"}, {"compound_id": 3440090, "pref_name": "5-BENZOYL-4-(2-CHLOROPHENYL)-6-METHYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "IVINMBVBTHQEIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O2/c1-11-15(17(22)12-7-3-2-4-8-12)16(21-18(23)20-11)13-9-5-6-10-14(13)19/h2-10,16H,1H3,(H2,20,21,23)", "smiles": "CC1=C(C(NC(=O)N1)c2ccccc2Cl)C(=O)c3ccccc3"}, {"compound_id": 3250303, "pref_name": "3-METHYL-4-(2,6,6-TRIMETHYL=2-CYCLOHEXENYL)-3-BUTEN-2-OL.", "inchikey": "LDDHQAGSKKNKSB-PKNBQFBNSA-N", "inchi": "InChI=1S/C14H24O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,12-13,15H,6,8H2,1-5H3/b11-9+", "smiles": "CC(O)C(/C)=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3221829, "pref_name": "1,3-NAPHTHALENEDISULFONIC ACID, 6-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)-", "inchikey": "FDUGPNDWCQRTAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-3,5-7H,4H2,1H3,(H,18,19,20)(H,21,22,23)", "smiles": "CC1=NN(C(=O)C1)c1cc2c(cc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3219279, "pref_name": "BISANILINE P", "inchikey": "HESXPOICBNWMPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2/c1-23(2,19-9-13-21(25)14-10-19)17-5-7-18(8-6-17)24(3,4)20-11-15-22(26)16-12-20/h5-16H,25-26H2,1-4H3", "smiles": "CC(C)(c1ccc(N)cc1)c1ccc(cc1)C(C)(C)c1ccc(N)cc1"}, {"compound_id": 2320816, "pref_name": "HEXETIDINE", "inchikey": "DTOUUUZOYKYHEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3", "smiles": "CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1"}, {"compound_id": 3439369, "pref_name": "[1-(2-FLUORO-6-METHOXY-PHENYL)-BUT-3-ENYL]-(3-FLUOROPHENYL)-AMINE", "inchikey": "KKARUJGSKLUKRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17F2NO/c1-3-5-17(20-13-7-4-6-12(18)10-13)15-11-14(21-2)8-9-16(15)19/h3-4,6-11,17,20H,1,5H2,2H3", "smiles": "COc1ccc(F)c(c1)C(CC=C)Nc2cccc(F)c2"}, {"compound_id": 3198704, "pref_name": "ZINC, BIS[O-(2-ETHYLHEXYL) O-(2-METHYLPROPYL) PHOSPHORODITHIOATO-.KAPPA.S,.KAPPA.S']-, (T-4)-", "inchikey": "FHIAIHDDIOVFSY-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H27O2PS2.Zn/c2*1-5-7-8-12(6-2)10-14-15(16,17)13-9-11(3)4;/h2*11-12H,5-10H2,1-4H3,(H,16,17);/q;;+2/p-2", "smiles": "[Zn+2].CCCCC(CC)COP(=S)([S-])OCC(C)C.CCCCC(CC)COP(=S)([S-])OCC(C)C"}, {"compound_id": 3428183, "pref_name": "N-(4-(3-CHLORO-4-FLUOROPHENYLAMINO)-3-CYANO-7-ETHOXYQUINOLIN-6-YL)BUT-2-ENAMIDE ", "inchikey": "WPNUYJGYQVXMPI-HWKANZROSA-N", "inchi": "InChI=1S/C22H18ClFN4O2/c1-3-5-21(29)28-19-9-15-18(10-20(19)30-4-2)26-12-13(11-25)22(15)27-14-6-7-17(24)16(23)8-14/h3,5-10,12H,4H2,1-2H3,(H,26,27)(H,28,29)/b5-3+", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\\C=C\\C"}, {"compound_id": 3198983, "pref_name": "TOMEGLOVIR", "inchikey": "OSQAKHSYTKBSPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28)", "smiles": "CN(C)c1cccc2c1cccc2[S](=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3"}, {"compound_id": 3219397, "pref_name": "NORASTEMIZOLE", "inchikey": "SFOVDSLXFUGAIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)", "smiles": "Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc32)cc1"}, {"compound_id": 3258632, "pref_name": "MEGLUTOL", "inchikey": "NPOAOTPXWNWTSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)", "smiles": "CC(CC(=O)O)(CC(=O)O)O"}, {"compound_id": 3206485, "pref_name": "(3-PHENYLOXIRANYL)METHANOL", "inchikey": "PVALSANGMFRTQM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-10H,6H2", "smiles": "OCC1OC1c2ccccc2"}, {"compound_id": 3450707, "pref_name": "(E)-1-(4-FLUOROPHENYL)-3-(3-NITROPHENYL)-PROPENONE", "inchikey": "NANZDXIFHBIVTM-RMKNXTFCSA-N", "inchi": "InChI=1S/C15H10FNO3/c16-13-7-4-11(5-8-13)6-9-15(18)12-2-1-3-14(10-12)17(19)20/h1-10H/b9-6+", "smiles": "[O-][N+](=O)c1cccc(c1)C(=O)\\C=C\\c2ccc(F)cc2"}, {"compound_id": 3438733, "pref_name": "7-BUTYL-1,3-DIMETHYL-8-(3-(4-PHENYLPIPERAZIN-1-YL)PROPYLAMINO)-1H-PURINE-2,6(3H,7H)-DIONE", "inchikey": "VZVJGZQDMIVRFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35N7O2/c1-4-5-14-31-20-21(27(2)24(33)28(3)22(20)32)26-23(31)25-12-9-13-29-15-17-30(18-16-29)19-10-7-6-8-11-19/h6-8,10-11H,4-5,9,12-18H2,1-3H3,(H,25,26)", "smiles": "CCCCn1c(NCCCN2CCN(CC2)c3ccccc3)nc4N(C)C(=O)N(C)C(=O)c14"}, {"compound_id": 3428714, "pref_name": "(E)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-METHYL-2-NITROGUANIDINE ", "inchikey": "SWHRDLPFZQFSLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN5O2/c1-10-8(13-14(15)16)12-5-6-2-3-7(9)11-4-6/h2-4H,5H2,1H3,(H2,10,12,13)", "smiles": "C\\N=C(/NCc1ccc(Cl)nc1)\\N[N+](=O)[O-]"}, {"compound_id": 3447388, "pref_name": "2-METHOXY-5,5-DIMETHYL-4-(2-PHENYLETHYL)-TETRAHYDROFURAN-4-OL", "inchikey": "UOFVQYXPYWRWJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-14(2)15(16,11-13(17-3)18-14)10-9-12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3", "smiles": "COC1CC(O)(CCc2ccccc2)C(C)(C)O1"}, {"compound_id": 3227153, "pref_name": "2,2',4,4',6,6'-HEXANITRODIPHENYLAMINE", "inchikey": "CBCIHIVRDWLAME-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H", "smiles": "[O-][N+](=O)c1cc(c(Nc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)c(c1)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3239795, "pref_name": "1,1-BIS(P-CHLOROPHENYL)-2-NITROPROPANE", "inchikey": "JCWVUDIGEJLVPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2NO2/c1-10(18(19)20)15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h2-10,15H,1H3", "smiles": "CC(C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)[N+]([O-])=O;CCC(C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)[N+]([O-])=O.CC(C(c3ccc(Cl)cc3)c4ccc(Cl)cc4)[N+]([O-])=O"}, {"compound_id": 3256064, "pref_name": "(ALLYLOXY)PENTACHLOROBENZENE", "inchikey": "AQLVKMXNZBBWJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Cl5O/c1-2-3-15-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1,3H2", "smiles": "Clc1c(Cl)c(Cl)c(OCC=C)c(Cl)c1Cl"}, {"compound_id": 3200623, "pref_name": "TRIBUTYLSTANNANYL", "inchikey": "DBGVGMSCBYYSLD-UHFFFAOYSA-N", "inchi": "InChI=1S/3C4H9.Sn.H/c3*1-3-4-2;;/h3*1,3-4H2,2H3;;", "smiles": "CCCC[SnH](CCCC)CCCC"}, {"compound_id": 3248272, "pref_name": "(4R,4AS,12AR)-7-CHLORO-4-(DIMETHYLAMINO)-1,10,11,12A-TETRAHYDROXY-6-METHYL-3,12-DIOXO-3,4,4A,5,12,12A-HEXAHYDROTETRACENE-2-CARBOXAMIDE--HYDROGEN CHLORIDE (1/1)", "inchikey": "DUWMPSTUHHEPSG-MQCYQMCKSA-N", "inchi": "InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,15-16,26-27,32H,6H2,1-3H3,(H2,24,31)/t9-,15?,16+,22-/m0/s1", "smiles": "Cl.CN(C)[C@@H]1[C@@H]2CC3=C(C)C4=C(Cl)C=CC(O)=C4C(O)=C3C(=O)[C@]2(O)C(O)=C(C(N)=O)C1=O;Cc1c2c(c(c3c1c(ccc3O)Cl)O)C(=O)[C@]4([C@@H](C2)[C@H](C(=C(C4=O)C(=O)N)O)N(C)C)O"}, {"compound_id": 2321543, "pref_name": "2,4-DINITROPHENOL", "inchikey": "UFBJCMHMOXMLKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H", "smiles": "O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1"}, {"compound_id": 3435838, "pref_name": "3-((2E)-3-(4-METHOXYPHENYL)PROP-2-ENOYL)-4-HYDROXY-2(H)-CHROMEN-2-ONE ", "inchikey": "YHEBRAOEOLPKGY-DHZHZOJOSA-N", "inchi": "InChI=1S/C19H14O5/c1-23-13-9-6-12(7-10-13)8-11-15(20)17-18(21)14-4-2-3-5-16(14)24-19(17)22/h2-11,21H,1H3/b11-8+", "smiles": "COc1ccc(\\C=C\\C(=O)C2=C(O)c3ccccc3OC2=O)cc1"}, {"compound_id": 3231181, "pref_name": "MILOXACIN", "inchikey": "ABQYZRZVRIPTPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO6/c1-17-13-4-7(12(15)16)11(14)6-2-9-10(3-8(6)13)19-5-18-9/h2-4H,5H2,1H3,(H,15,16)", "smiles": "COn1cc(c(=O)c2c1cc3c(c2)OCO3)C(=O)O"}, {"compound_id": 3223161, "pref_name": "MAGNESIUM DI(D-GLYCERO-D-GULO-HEPTONATE)", "inchikey": "MMSNUIOBUPTENW-XBQZYUPDSA-L", "inchi": "InChI=1/2C7H14O8.Mg/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2", "smiles": "[Mg+2].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]"}, {"compound_id": 3250781, "pref_name": "2,3-DIBROMOPROPANOL", "inchikey": "QWVCIORZLNBIIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2", "smiles": "OCC(Br)CBr"}, {"compound_id": 3243703, "pref_name": "N-[2-CHLORO-5-[(HEXADECYLSULPHONYL)AMINO]PHENYL]-4,4-DIMETHYL-3-OXO-2-[4-[[4-(PHENYLMETHOXY)PHENYL]SULPHONYL]PHENOXY]VALERAMIDE", "inchikey": "WUJTWJZEQRSSPU-UHFFFAOYSA-N", "inchi": "InChI=1/C48H63ClN2O8S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34-60(54,55)51-38-24-33-43(49)44(35-38)50-47(53)45(46(52)48(2,3)4)59-40-27-31-42(32-28-40)61(56,57)41-29-25-39(26-30-41)58-36-37-22-19-18-20-23-37/h18-20,22-33,35,45,51H,5-17,21,34,36H2,1-4H3,(H,50,53)", "smiles": "O=C(NC1=CC(=CC=C1Cl)NS(=O)(=O)CCCCCCCCCCCCCCCC)C(OC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(OCC=4C=CC=CC4)C=C3)C(=O)C(C)(C)C"}, {"compound_id": 3455676, "pref_name": "METHYL 3-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-2-(METHOXYIMINO)-3-OXOPROPANIMIDATE", "inchikey": "LAERDCRQTDYYDU-KVFKRCGNSA-N", "inchi": "InChI=1S/C10H16N4O4/c1-10(2)5-6(13-18-10)12-9(15)7(14-17-4)8(11)16-3/h11H,5H2,1-4H3,(H,12,13,15)/b11-8?,14-7+", "smiles": "CO\\N=C(\\C(=O)NC1=NOC(C)(C)C1)/C(=N)OC"}, {"compound_id": 3219655, "pref_name": "1,3,5-TRIAZIN-2(1H)-ONE, 5-ETHYLTETRAHYDRO-1,3-BIS(HYDROXYMETHYL)-", "inchikey": "PTNSEMBHJXYTES-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N3O3/c1-2-8-3-9(5-11)7(13)10(4-8)6-12/h11-12H,2-6H2,1H3", "smiles": "CCN1CN(CO)C(=O)N(CO)C1"}, {"compound_id": 3448712, "pref_name": "1-(3-CHLOROBENZYL)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "VXCWJWHHHGVVFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)", "smiles": "Nc1nc2ccccc2n1Cc3cccc(Cl)c3"}, {"compound_id": 3225010, "pref_name": "DYSPROPTERIN", "inchikey": "JPGWWWPFHYVUDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4-5,12H,2H2,1H3,(H3,10,11,13,14,17)", "smiles": "CC(=O)C(=O)C1CNC2=C(N1)C(=O)N=C(N)N2"}, {"compound_id": 3203035, "pref_name": "1-(P-TOLYL)CYCLOPROPANECARBONITRILE", "inchikey": "NMDIWHQRZLXXNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N/c1-9-2-4-10(5-3-9)11(8-12)6-7-11/h2-5H,6-7H2,1H3", "smiles": "Cc1ccc(cc1)C1(CC1)C#N"}, {"compound_id": 3428863, "pref_name": "2-(4-((3-(ETHYLTHIO)-5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "RSPASKIUYBLNFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N4O3S/c1-2-31-19-26-25-18(20(21,22)23)27(19)11-12-7-9-13(10-8-12)24-16(28)14-5-3-4-6-15(14)17(29)30/h3-10H,2,11H2,1H3,(H,24,28)(H,29,30)", "smiles": "CCSc1nnc(n1Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)C(F)(F)F"}, {"compound_id": 3254211, "pref_name": "DIOXADROL", "inchikey": "HGKAMARNFGKMLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2", "smiles": "C1CCC(NC1)C2COC(O2)(c3ccccc3)c4ccccc4"}, {"compound_id": 2322182, "pref_name": "7-KETO DEHYDROEPIANDROSTERONE", "inchikey": "KPRGOTLNGIBVFL-VYLIMTTQSA-N", "inchi": "InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3/t12-,13?,14?,17?,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H](O)CC1=CC(=O)C1C2CC[C@]2(C)C(=O)CCC12"}, {"compound_id": 3212932, "pref_name": "CAPROYL-COA", "inchikey": "OEXFMSFODMQEPE-HDRQGHTBSA-N", "inchi": "InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1", "smiles": "CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O"}, {"compound_id": 3237437, "pref_name": "1,3-CYCLOHEXANEDIONE, 5-[2-(ETHYLTHIO)PROPYL]-2-(1-OXOPROPYL)-", "inchikey": "MMMFVTMCUXGRHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O3S/c1-4-11(15)14-12(16)7-10(8-13(14)17)6-9(3)18-5-2/h9-10,14H,4-8H2,1-3H3", "smiles": "CCSC(C)CC1CC(=O)C(C(=O)CC)C(=O)C1"}, {"compound_id": 3206335, "pref_name": "BUTANOIC ACID, 3,3-BIS[(1,1-DIMETHYLETHYL)DIOXY]-, ETHYL ESTER", "inchikey": "HARQWLDROVMFJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O6/c1-9-16-11(15)10-14(8,19-17-12(2,3)4)20-18-13(5,6)7/h9-10H2,1-8H3", "smiles": "CCOC(=O)CC(C)(OOC(C)(C)C)OOC(C)(C)C"}, {"compound_id": 3201807, "pref_name": "4,5-DIHYDRO-1-[3-(TRIETHOXYSILYL)PROPYL]-1H-IMIDAZOLE", "inchikey": "WBUSESIMOZDSHU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26N2O3Si/c1-4-15-18(16-5-2,17-6-3)11-7-9-14-10-8-13-12-14/h12H,4-11H2,1-3H3", "smiles": "N1=CN(CC1)CCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3453369, "pref_name": "2,5-DIMETHYL-N-(2-METHYL-4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "GJZWUGFTKFBOBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O4S/c1-10-4-5-11(2)15(8-10)22(20,21)16-14-7-6-13(17(18)19)9-12(14)3/h4-9,16H,1-3H3", "smiles": "Cc1ccc(C)c(c1)S(=O)(=O)Nc2ccc(cc2C)[N+](=O)[O-]"}, {"compound_id": 3201577, "pref_name": "ACETIC ACID, CHLORO-, 2-BUTOXYETHYL ESTER", "inchikey": "RXRRMKNUVQKPIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15ClO3/c1-2-3-4-11-5-6-12-8(10)7-9/h2-7H2,1H3", "smiles": "CCCCOCCOC(=O)CCl"}, {"compound_id": 3443259, "pref_name": "(S)-METHYL 2-(2-(6,7-DIFLUORO-3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)ACETAMIDO)-3-PHENYLPROPANOATE", "inchikey": "DWVOIJMNIPDGSD-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H19F2N3O4/c1-12-20(28)26(18-10-15(23)14(22)9-16(18)24-12)11-19(27)25-17(21(29)30-2)8-13-6-4-3-5-7-13/h3-7,9-10,17H,8,11H2,1-2H3,(H,25,27)/t17-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)CN2C(=O)C(=Nc3cc(F)c(F)cc23)C"}, {"compound_id": 3257365, "pref_name": "2,6-BIS(CHLOROMETHYL)-4-LAURYLTOLUENE", "inchikey": "FKRMEMVMXFURIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34Cl2/c1-3-4-5-6-7-8-9-10-11-12-13-19-14-20(16-22)18(2)21(15-19)17-23/h14-15H,3-13,16-17H2,1-2H3", "smiles": "CCCCCCCCCCCCc1cc(CCl)c(C)c(CCl)c1"}, {"compound_id": 3206210, "pref_name": "N,N'-DICYCLOHEXYL-4-MORPHOLINECARBOXAMIDINE", "inchikey": "OZNYZQOTXQSUJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H31N3O/c1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16/h15-16H,1-14H2,(H,18,19)", "smiles": "C1CCC(CC1)NC(=NC1CCCCC1)N1CCOCC1"}, {"compound_id": 3244668, "pref_name": "C12 ALCOHOL, 5 EO, 5 PO", "inchikey": "ZGFYCIFYQZYZGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H76O11/c1-7-8-9-10-11-12-13-14-15-16-18-43-28-33(2)45-30-35(4)47-32-37(6)48-31-36(5)46-29-34(3)44-27-26-42-25-24-41-23-22-40-21-20-39-19-17-38/h33-38H,7-32H2,1-6H3", "smiles": "CCCCCCCCCCCCOCC(C)OCC(C)OCC(OCC(C)OCC(C)OCCOCCOCCOCCOCCO)C"}, {"compound_id": 3454454, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-3,3-DIMETHYLPENT-4-ENAMIDE", "inchikey": "AYAGCFKIPFTAFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2O/c1-5-16(3,4)14(10-18)15(20)19-11(2)12-6-8-13(17)9-7-12/h5-9,11,14H,1H2,2-4H3,(H,19,20)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C=C)c1ccc(Cl)cc1"}, {"compound_id": 3215282, "pref_name": "1-NAPHTHALENEETHANOL, 1,2,3,4-TETRAHYDRO-", "inchikey": "AIHUOSMQBXJRER-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,11,13H,3,5-6,8-9H2", "smiles": "OCCC1CCCc2ccccc12"}, {"compound_id": 3262324, "pref_name": "HEXASODIUM 4-AMINO-3,6-BIS[[5-[[4-CHLORO-6-[(3-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "YRPZCUJHDXAQRR-UHFFFAOYSA-H", "inchi": "InChI=1/C40H29Cl2N15O19S6.6Na/c41-35-48-37(44-18-3-1-5-22(13-18)77(59,60)61)52-39(50-35)46-20-7-9-26(79(65,66)67)24(15-20)54-56-32-28(81(71,72)73)11-17-12-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-16-21(8-10-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-4-2-6-23(14-19)78(62,63)64;;;;;;/h1-16,58H,43H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,44,46,48,50,52)(H2,45,47,49,51,53);;;;;;/q;6*+1/p-6", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cccc(c1)Nc2nc(nc(Cl)n2)Nc8cc(N=Nc7c(cc6cc(c(N=Nc5cc(Nc4nc(Nc3cccc(c3)S([O-])(=O)=O)nc(Cl)n4)ccc5S([O-])(=O)=O)c(O)c6c7N)S([O-])(=O)=O)S([O-])(=O)=O)c(cc8)S([O-])(=O)=O"}, {"compound_id": 3454156, "pref_name": "N2-(5-FLUORO-2-METHYLPHENYL)-N3-ISOBUTYL-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "AMRWAPXSFMKNNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23FN4O2/c1-10(2)9-21-18(25)16-17(23-13(5)12(4)22-16)19(26)24-15-8-14(20)7-6-11(15)3/h6-8,10H,9H2,1-5H3,(H,21,25)(H,24,26)", "smiles": "CC(C)CNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(F)ccc2C"}, {"compound_id": 3442046, "pref_name": "3-((4-BUTOXYPHENYL)(HYDROXY)METHYLENE)-1-SEC-BUTYLPYRROLIDINE-2,4-DIONE", "inchikey": "UIJLEKUUPYAQCC-ZCXUNETKSA-N", "inchi": "InChI=1S/C19H25NO4/c1-4-6-11-24-15-9-7-14(8-10-15)18(22)17-16(21)12-20(19(17)23)13(3)5-2/h7-10,13,22H,4-6,11-12H2,1-3H3/b18-17-", "smiles": "CCCCOc1ccc(cc1)\\C(=C\\2/C(=O)CN(C(C)CC)C2=O)\\O"}, {"compound_id": 3250819, "pref_name": "5-[(2,3-DIHYDRO-1,3-DIOXO-1H-BENZ[DE]ISOQUINOLIN-6-YL)AZO]-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "JRKGYSDIGGBMPD-UHFFFAOYSA-N", "inchi": "InChI=1/C19H11N5O4/c1-8-12(7-20)18(27)22-19(28)15(8)24-23-13-6-5-11-14-9(13)3-2-4-10(14)16(25)21-17(11)26/h2-6H,1H3,(H,21,25,26)(H2,22,27,28)", "smiles": "N#CC=1C(=O)NC(O)=C(N=NC2=CC=C3C(=O)NC(=O)C4=CC=CC2=C43)C1C"}, {"compound_id": 3453163, "pref_name": "3,4-DIHYDRO-3-(5-(THIAZOL-2-YL)-1,2,4-OXADIAZOL-3-YL)-N-((THIAZOL-2-YL)METHYLENE)-2H-CHROMEN-2-AMINE", "inchikey": "XIYLDXSYWBAYNF-UFFVCSGVSA-N", "inchi": "InChI=1S/C18H13N5O2S2/c1-2-4-13-11(3-1)9-12(16(24-13)21-10-14-19-5-7-26-14)15-22-17(25-23-15)18-20-6-8-27-18/h1-8,10,12,16H,9H2/b21-10+", "smiles": "C1C(C(Oc2ccccc12)\\N=C\\c3nccs3)c4noc(n4)c5nccs5"}, {"compound_id": 3436327, "pref_name": "METHYL 6-METHYL-4-(2-(METHYLTHIO)-1-(PHENYLAMINO)-1HIMIDAZOL-5-YL)-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "BKUDINKFJVQLIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O3S/c1-10-13(15(23)25-2)14(20-16(24)19-10)12-9-18-17(26-3)22(12)21-11-7-5-4-6-8-11/h4-9,14,21H,1-3H3,(H2,19,20,24)", "smiles": "COC(=O)C1=C(C)NC(=O)NC1c2cnc(SC)n2Nc3ccccc3"}, {"compound_id": 3219420, "pref_name": "4-BROMO-A,A,A-TRIFLUORO-M-TOLUIDINE", "inchikey": "YGNISOAUPSJDJE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5BrF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2", "smiles": "FC(F)(F)C1=CC(N)=CC=C1Br"}, {"compound_id": 3210527, "pref_name": "(2-METHOXYBENZYLIDENE)PHENYLACETIC ACID", "inchikey": "SJSYJHLLBBSLIH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14O3/c1-19-15-10-6-5-9-13(15)11-14(16(17)18)12-7-3-2-4-8-12/h2-11H,1H3,(H,17,18)", "smiles": "O=C(O)C(=CC=1C=CC=CC1OC)C=2C=CC=CC2"}, {"compound_id": 3456367, "pref_name": "(E)-3-(4-HYDROXY-3-METHOXYPHENYL)-1-(5-ISOPROPYLPYRAZIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "PLIJYQYRUQERLT-GQCTYLIASA-N", "inchi": "InChI=1S/C17H18N2O3/c1-11(2)13-9-19-14(10-18-13)15(20)6-4-12-5-7-16(21)17(8-12)22-3/h4-11,21H,1-3H3/b6-4+", "smiles": "COc1cc(\\C=C\\C(=O)c2cnc(cn2)C(C)C)ccc1O"}, {"compound_id": 3238479, "pref_name": "TRANS-CYCLOBUTANE-1,2-DICARBONYL CHLORIDE", "inchikey": "UKHMRFDNOROHOX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6Cl2O2/c7-5(9)3-1-2-4(3)6(8)10/h3-4H,1-2H2", "smiles": "O=C(Cl)C1CCC1C(=O)Cl"}, {"compound_id": 2128241, "pref_name": "SODIUM SALICYLATE", "inchikey": "ABBQHOQBGMUPJH-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1", "smiles": "O=C([O-])c1ccccc1O.[Na+]"}, {"compound_id": 3447080, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(2-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "AWMBALQXJFUUMP-MDZDMXLPSA-N", "inchi": "InChI=1S/C16H12N2O2/c19-14-8-4-1-5-11(14)9-10-15(20)16-17-12-6-2-3-7-13(12)18-16/h1-10,19H,(H,17,18)/b10-9+", "smiles": "Oc1ccccc1\\C=C\\C(=O)c2nc3ccccc3[nH]2"}, {"compound_id": 3448102, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-3-(2,2-DIFLUOROETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "VWPSRTCDKQHKDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClF2N3O/c1-18(2,3)12-7-5-11(6-8-12)10-22-17(25)16-15(19)13(9-14(20)21)23-24(16)4/h5-8,14H,9-10H2,1-4H3,(H,22,25)", "smiles": "Cn1nc(CC(F)F)c(Cl)c1C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3226384, "pref_name": "3,3'-IMINOBISPROPANENITRILE", "inchikey": "SBAJRGRUGUQKAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2", "smiles": "N#CCCNCCC#N"}, {"compound_id": 3460936, "pref_name": "(E)-METHYL 2-(2-((2-(4-CHLOROPHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE ", "inchikey": "NAHIXZFZAWWRSO-QGOAFFKASA-N", "inchi": "InChI=1S/C23H19ClF3N3O4/c1-32-13-18(21(31)33-2)17-6-4-3-5-14(17)12-34-20-11-19(23(25,26)27)29-22(30-20)28-16-9-7-15(24)8-10-16/h3-11,13H,12H2,1-2H3,(H,28,29,30)/b18-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3ccc(Cl)cc3)n2)C(F)(F)F"}, {"compound_id": 3211945, "pref_name": "PLAUNOTOL", "inchikey": "SUWYPNNPLSRNPS-UNTSEYQFSA-N", "inchi": "InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13-", "smiles": "CC(C)=CCC/C(C)=C/CCC(CO)=CCCC(C)=CCO"}, {"compound_id": 3197889, "pref_name": "5-ETHYL-2-(8-METHYL-4-METHYLENENON-7-ENYL)PYRIDINE", "inchikey": "QMEFBIYGMFHTCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27N/c1-5-17-12-13-18(19-14-17)11-7-10-16(4)9-6-8-15(2)3/h8,12-14H,4-7,9-11H2,1-3H3", "smiles": "CCc1cnc(CCCC(=C)CCC=C(C)C)cc1"}, {"compound_id": 3202636, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[7-HYDROXY-4-OXO-2-(3,4,5-TRIMETHOXYPHENYL)CHROMEN-3-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "MGPJRQXFVAPOKA-HKBOJXCQSA-N", "inchi": "InChI=1S/C24H24O13/c1-32-13-6-9(7-14(33-2)20(13)34-3)19-21(15(26)11-5-4-10(25)8-12(11)35-19)36-24-18(29)16(27)17(28)22(37-24)23(30)31/h4-8,16-18,22,24-25,27-29H,1-3H3,(H,30,31)/t16-,17-,18+,22-,24?/m0/s1", "smiles": "COc1cc(cc(c1OC)OC)c1c(c(=O)c2ccc(cc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2322155, "pref_name": "CHLOROFORM", "inchikey": "HEDRZPFGACZZDS-UHFFFAOYSA-N", "inchi": "InChI=1S/CHCl3/c2-1(3)4/h1H", "smiles": "ClC(Cl)Cl"}, {"compound_id": 3194583, "pref_name": "BUTANEDIOIC ACID, [(3-METHYLPHENYL)METHYL]-", "inchikey": "OHQFGTDAUDLCBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)", "smiles": "Cc1cccc(CC(CC(O)=O)C(O)=O)c1"}, {"compound_id": 3450591, "pref_name": "N-(4-CHLORO-2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)PHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "SUVOKNGAUUYRBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClF2N3O5S/c1-24-10-6-11(25-2)19-13(18-10)12(21)8-5-7(15)3-4-9(8)20-26(22,23)14(16)17/h3-6,12,14,20-21H,1-2H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2cc(Cl)ccc2NS(=O)(=O)C(F)F"}, {"compound_id": 3239862, "pref_name": "2-PROPANONE, 1,3-DIPHENYL-", "inchikey": "YFKBXYGUSOXJGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2", "smiles": "C1=CC=C(C=C1)CC(=O)CC2=CC=CC=C2"}, {"compound_id": 3254231, "pref_name": "OCT-3-ENE", "inchikey": "YCTDZYMMFQCTEO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3", "smiles": "CCC=CCCCC"}, {"compound_id": 3204976, "pref_name": "3-METHOXYBENZYL ALCOHOL", "inchikey": "IIGNZLVHOZEOPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,9H,6H2,1H3", "smiles": "COc1cccc(CO)c1"}, {"compound_id": 3448173, "pref_name": "4-CHLORO-N-(4-CHLOROBENZYL)-N-HEXYLPENT-2-ENAMIDE", "inchikey": "ONKHFMKYEYFGLD-KPKJPENVSA-N", "inchi": "InChI=1S/C18H25Cl2NO/c1-3-4-5-6-13-21(18(22)12-7-15(2)19)14-16-8-10-17(20)11-9-16/h7-12,15H,3-6,13-14H2,1-2H3/b12-7+", "smiles": "CCCCCCN(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3436501, "pref_name": "2-(DIPHENYLMETHYLIDENE)-N,N-BIS(PHENYLMETHYL)HYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "NJDDLXPBZUWMOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25N3S/c32-28(30-29-27(25-17-9-3-10-18-25)26-19-11-4-12-20-26)31(21-23-13-5-1-6-14-23)22-24-15-7-2-8-16-24/h1-20H,21-22H2,(H,30,32)", "smiles": "S=C(NN=C(c1ccccc1)c2ccccc2)N(Cc3ccccc3)Cc4ccccc4"}, {"compound_id": 3220511, "pref_name": "\u00df-METHYLPHENETHYL ISOBUTYRATE", "inchikey": "LZTCJUAHYXNKRE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3", "smiles": "O=C(OCC(C=1C=CC=CC1)C)C(C)C"}, {"compound_id": 3232643, "pref_name": "4-CHLORO-3-HYDROXYBUTYRONITRILE", "inchikey": "LHBPNZDUNCZWFL-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6ClNO/c5-3-4(7)1-2-6/h4,7H,1,3H2", "smiles": "N#CCC(O)CCl"}, {"compound_id": 3214413, "pref_name": "METHYL VALINATE HYDROCHLORIDE", "inchikey": "KUGLDBMQKZTXPW-JEDNCBNOSA-N", "inchi": "InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m1/s1", "smiles": "[Cl-].COC(=O)C(N)C(C)C"}, {"compound_id": 2319090, "pref_name": "MB-07803", "inchikey": "CTKZZUXRWBCFEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H37N4O7PS/c1-10-33-19(30)23(6,7)27-36(32,28-24(8,9)20(31)34-11-2)15-13-12-14(35-15)16-17(37-21(25)26-16)18(29)22(3,4)5/h12-13H,10-11H2,1-9H3,(H2,25,26)(H2,27,28,32)", "smiles": "CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2C(=O)C(C)(C)C)o1"}, {"compound_id": 3459133, "pref_name": "1-(2,4-DIHYDROXYPHENYL)-3-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "XRAHHIWSKGILGK-FPYGCLRLSA-N", "inchi": "InChI=1S/C15H11NO5/c17-12-6-7-13(15(19)9-12)14(18)8-3-10-1-4-11(5-2-10)16(20)21/h1-9,17,19H/b8-3+", "smiles": "Oc1ccc(C(=O)\\C=C\\c2ccc(cc2)[N+](=O)[O-])c(O)c1"}, {"compound_id": 3257782, "pref_name": "2,2'-(HEXANE-1,6-DIYLBIS((METHYLIMINO)(2-METHYL-4,1-PHENYLENE)METHYLIDYNE))BISMALONONITRILE", "inchikey": "YJXYEXVSERPXCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32N6/c1-23-15-29(11-9-27(23)17-25(19-31)20-32)35(3)13-7-5-6-8-14-36(4)30-12-10-28(24(2)16-30)18-26(21-33)22-34/h9-12,15-18H,5-8,13-14H2,1-4H3", "smiles": "CN(CCCCCCN(C)c1cc(C)c(C=C(C#N)C#N)cc1)c1cc(C)c(C=C(C#N)C#N)cc1"}, {"compound_id": 3193315, "pref_name": "BUTANE-1,2,3,4-TETRACARBOXYLIC ACID", "inchikey": "GGAUUQHSCNMCAU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)", "smiles": "O=C(O)CC(C(=O)O)C(C(=O)O)CC(=O)O"}, {"compound_id": 3431500, "pref_name": "6,7-DIMETHOXY-3-[4-(PYRROLIDIN-1-YLMETHYL)-PHENYL]-4H-CHROMEN-4-ONE ", "inchikey": "KJFTVNFZEUSHFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO4/c1-24-19-11-16-18(12-20(19)25-2)26-13-17(21(16)23)14-5-7-15(8-6-14)22-9-3-4-10-22/h5-8,11-13H,3-4,9-10H2,1-2H3", "smiles": "COc1cc2OC=C(C(=O)c2cc1OC)c3ccc(cc3)N4CCCC4"}, {"compound_id": 2324194, "pref_name": "ADRIFORANT", "inchikey": "ISBHYKVAFKTATD-SNVBAGLBSA-N", "inchi": "InChI=1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/t10-/m1/s1", "smiles": "CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1"}, {"compound_id": 3214443, "pref_name": "C.I. DIRECT VIOLET 51 DISODIUM SALT", "inchikey": "LARMRMCFZNGNNX-UHFFFAOYSA-L", "inchi": "InChI=1/C32H29N5O8S2.2Na/c1-18-12-20(3)30(28(13-18)46(39,40)41)36-34-25-17-27(45-4)26(14-19(25)2)35-37-31-29(47(42,43)44)16-21-15-23(10-11-24(21)32(31)38)33-22-8-6-5-7-9-22;;/h5-17,33,38H,1-4H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=C(C=CC2=C(O)C1N=NC3=CC(=C(N=NC=4C(=CC(=CC4S(=O)(=O)[O-])C)C)C=C3OC)C)NC=5C=CC=CC5"}, {"compound_id": 3454171, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-((6-PENTYLPYRIDIN-3-YL)METHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "NIJMXCRKMPRUOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25ClN4O/c1-4-6-7-8-14-10-9-13(11-20-14)12-21-18(24)17-16(19)15(5-2)22-23(17)3/h9-11H,4-8,12H2,1-3H3,(H,21,24)", "smiles": "CCCCCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cn1"}, {"compound_id": 3205727, "pref_name": "2-CHLORO-3-(HYDROXYMETHYLIDENE)CYCLOHEX-1-ENE-1-CARBALDEHYDE", "inchikey": "JWUQFQYYMGMPKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO2/c9-8-6(4-10)2-1-3-7(8)5-11/h4-5,10H,1-3H2", "smiles": "OC=C1CCCC(C=O)=C1Cl"}, {"compound_id": 3194869, "pref_name": "2'-(4-BROMOBENZOYL)-1-NAPHTHOHYDRAZIDE", "inchikey": "PXVSILKUOOKWFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13BrN2O2/c19-14-10-8-13(9-11-14)17(22)20-21-18(23)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,20,22)(H,21,23)", "smiles": "Brc1ccc(cc1)C(=O)NNC(=O)c1c2ccccc2ccc1"}, {"compound_id": 3228502, "pref_name": "CYCLODECANE, HEXABROMO", "inchikey": "GRPTWLLWXYXFLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14Br6/c11-8(12)6-4-2-1-3-5-7-9(13,14)10(8,15)16/h1-7H2", "smiles": "BrC1(Br)CCCCCCCC(Br)(Br)C1(Br)Br"}, {"compound_id": 3195927, "pref_name": "2,3,4,5,6-PENTABROMOBENZYL BROMIDE", "inchikey": "PYOIYKRKAHYOKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2Br6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2", "smiles": "BrCc1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3428903, "pref_name": "N-BENZYL-N-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-ACETAMIDE ", "inchikey": "NOGYZXILAPTGBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34N6O2/c1-3-4-12-29-20-19-28(23-38(24(2)40)21-25-10-6-5-7-11-25)33(41)39(29)22-26-15-17-27(18-16-26)30-13-8-9-14-31(30)32-34-36-37-35-32/h5-11,13-20H,3-4,12,21-23H2,1-2H3,(H,34,35,36,37)", "smiles": "CCCCC1=CC=C(CN(Cc2ccccc2)C(=O)C)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3257789, "pref_name": "N-{2-[(PHENYLCARBAMOYL)AMINO]PHENYL}BENZENESULFONAMIDE", "inchikey": "BGLZECVIKIGPIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N3O3S/c23-19(20-15-9-3-1-4-10-15)21-17-13-7-8-14-18(17)22-26(24,25)16-11-5-2-6-12-16/h1-14,22H,(H2,20,21,23)", "smiles": "O=C(Nc1ccccc1)Nc1ccccc1NS(=O)(=O)c1ccccc1"}, {"compound_id": 2320823, "pref_name": "MEPAZINE ACETATE", "inchikey": "COBIOCPXKOZHSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2S.C2H4O2/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21;1-2(3)4/h2-5,8-11,15H,6-7,12-14H2,1H3;1H3,(H,3,4)", "smiles": "CC(=O)O.CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1"}, {"compound_id": 3221568, "pref_name": "SODIUM 5-HYDROXY-3-METHYL-4-(4-(4-METHYLPHENYLSULPHONYLOXY)PHENYLAZO)-1H-PYRAZOL-1-YL)BENZENESULPHONATE", "inchikey": "YNOWQMMFFFXNCJ-OCOZRVBESA-N", "inchi": "InChI=1S/C23H20N4O7S2/c1-15-3-11-21(12-4-15)36(32,33)34-19-9-5-17(6-10-19)24-25-22-16(2)26-27(23(22)28)18-7-13-20(14-8-18)35(29,30)31/h3-14,22H,1-2H3,(H,29,30,31)/b25-24+", "smiles": "[Na+].Cc1ccc(cc1)[S](=O)(=O)Oc2ccc(NN=C3C(=NN(C3=O)c4ccc(cc4)[S]([O-])(=O)=O)C)cc2"}, {"compound_id": 3256334, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(4-METHOXYPHENOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "OPHAIPSAIQWLKD-NJMOVEGISA-N", "inchi": "InChI=1S/C13H16O8/c1-19-6-2-4-7(5-3-6)20-13-10(16)8(14)9(15)11(21-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13?/m0/s1", "smiles": "COc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3223697, "pref_name": "DROXYPROPINE", "inchikey": "FVYYUBRKVVOOAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO3/c1-2-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3", "smiles": "CCC(=O)C1(CCN(CCOCCO)CC1)c2ccccc2"}, {"compound_id": 3238929, "pref_name": "NORQUETIAPINE", "inchikey": "JLOAJISUHPIQOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2", "smiles": "N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2"}, {"compound_id": 3205997, "pref_name": "P-BENZOQUINONE, 2,5-DIAMINO-3,6-DICHLORO-", "inchikey": "QLHPOTDBWHTTBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2N2O2/c7-1-3(9)6(12)2(8)4(10)5(1)11/h9-10H2", "smiles": "NC1=C(Cl)C(=O)C(=C(Cl)C1=O)N"}, {"compound_id": 3221911, "pref_name": "GLYCERYL BEHENATE", "inchikey": "DNULQWTYMFQUHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h24,26-27H,2-23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO"}, {"compound_id": 3252435, "pref_name": "PENOXSULAM", "inchikey": "SYJGKVOENHZYMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)", "smiles": "COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12"}, {"compound_id": 3222689, "pref_name": "3-(2-BROMOPROPANOYL)-4,4-DIMETHYL-1,3-OXAZOLIDIN-2-ONE", "inchikey": "MCVHDVANTPAEAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12BrNO3/c1-5(9)6(11)10-7(12)13-4-8(10,2)3/h5H,4H2,1-3H3/t5-/m0/s1", "smiles": "CC(C(=O)N1C(=O)OCC1(C)C)Br"}, {"compound_id": 3208764, "pref_name": "3-(OCTYLOXY)PROPAN-1-AMINE", "inchikey": "RDCAZFAKCIEASQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H25NO/c1-2-3-4-5-6-7-10-13-11-8-9-12/h2-12H2,1H3", "smiles": "CCCCCCCCOCCCN"}, {"compound_id": 3195176, "pref_name": "METHYL 3-A,7-A-DIACETOXY-12-A-HYDROXY-5-\u00df-CHOLAN-24-OATE", "inchikey": "VKXXPYARELKQOY-UHFFFAOYSA-N", "inchi": "InChI=1/C29H46O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3", "smiles": "O=C(OC1CCC2(C)C(C1)CC(OC(=O)C)C3C4CCC(C(C)CCC(=O)OC)C4(C)C(O)CC32)C"}, {"compound_id": 3216048, "pref_name": "1-ISOBUTOXY-1-ETHOXY-2-METHYLPROPANE", "inchikey": "UIHAHYZRRHCIRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c1-6-11-10(9(4)5)12-7-8(2)3/h8-10H,6-7H2,1-5H3", "smiles": "CC(C)COC(OCC)C(C)C"}, {"compound_id": 3202663, "pref_name": "DECYL GLUCOSIDE", "inchikey": "JDRSMPFHFNXQRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3", "smiles": "CCCCCCCCCCOC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3218971, "pref_name": "(2S,3S,4S,5R)-6-[5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "DNYVWBJVOYZRCX-PDHYLSHYSA-N", "inchi": "InChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18?/m0/s1", "smiles": "c1cc(c(cc1Cl)Cl)Oc1ccc(cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl"}, {"compound_id": 3262395, "pref_name": "EPSILON-AMANITIN", "inchikey": "OFILNAORONITPV-ZUROAWGWSA-N", "inchi": "InChI=1S/C39H53N9O14S/c1-5-16(2)31-36(59)41-12-28(52)42-26-15-63(62)38-22(21-7-6-19(50)8-23(21)45-38)10-24(33(56)40-13-29(53)46-31)43-37(60)32(17(3)18(4)49)47-35(58)27-9-20(51)14-48(27)39(61)25(11-30(54)55)44-34(26)57/h6-8,16-18,20,24-27,31-32,45,49-51H,5,9-15H2,1-4H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)/t16-,17-,18-,20+,24-,25-,26-,27-,31-,32-,63?/m0/s1", "smiles": "[H][C@@](C)(O)[C@]([H])(C)[C@]1([H])N=C(O)[C@]2([H])C[C@@]([H])(O)CN2C(=O)[C@]([H])(CC(O)=O)N=C(O)[C@]2([H])CS(=O)C3=C(C[C@]([H])(N=C1O)C(O)=NCC(O)=N[C@]([H])(C(O)=NCC(O)=N2)[C@@]([H])(C)CC)C1=C(N3)C=C(O)C=C1"}, {"compound_id": 3440967, "pref_name": "12-BUTYRYL-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "LBBLLTJQVQDISK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4O2/c1-3-6-14(21)20-12-9-16(2,19-15(20)18-10-17)22-13-8-5-4-7-11(12)13/h4-5,7-8,12H,3,6,9H2,1-2H3,(H,18,19)", "smiles": "CCCC(=O)N1C2CC(C)(N/C/1=N\\C#N)Oc3ccccc23"}, {"compound_id": 3203788, "pref_name": "5-METHYL-5-NITROHEXAN-2-ONE", "inchikey": "QWHNMIXUSPUHGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO3/c1-6(9)4-5-7(2,3)8(10)11/h4-5H2,1-3H3", "smiles": "CC(=O)CCC(C)(C)[N+](=O)[O-]"}, {"compound_id": 3213657, "pref_name": "5-CHLORO-2-(2-CHLOROPHENOXY)ANILINE", "inchikey": "PHORTNLNXNZNET-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h1-7H,15H2", "smiles": "Nc1cc(Cl)ccc1Oc1c(Cl)cccc1"}, {"compound_id": 3445784, "pref_name": "(4-METHYL-2-THIOXO-3-M-TOLYL-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(M-TOLYL)METHANONE", "inchikey": "XFWYBUNMYDBCMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2OS/c1-13-6-4-8-16(10-13)18(22)20-12-15(3)21(19(20)23)17-9-5-7-14(2)11-17/h4-12H,1-3H3", "smiles": "CC1=CN(C(=O)c2cccc(C)c2)C(=S)N1c3cccc(C)c3"}, {"compound_id": 3428202, "pref_name": "N-(4-(3-BROMOPHENYLAMINO)-3-CYANO-8-METHOXYQUINOLIN-6-YL)-4-(DIMETHYLAMINO)BUT-2-ENAMIDE ", "inchikey": "MPNMKIMGGUGYMJ-VMPITWQZSA-N", "inchi": "InChI=1S/C23H22BrN5O2/c1-29(2)9-5-8-21(30)27-18-11-19-22(28-17-7-4-6-16(24)10-17)15(13-25)14-26-23(19)20(12-18)31-3/h4-8,10-12,14H,9H2,1-3H3,(H,26,28)(H,27,30)/b8-5+", "smiles": "COc1cc(NC(=O)\\C=C\\CN(C)C)cc2c(Nc3cccc(Br)c3)c(cnc12)C#N"}, {"compound_id": 3460692, "pref_name": "N,5-DIMETHYL-4-{4-[2-(4-(QUINOXALIN-2-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}THIAZOL-2-AMINE", "inchikey": "WJVYHECATHVYID-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6S/c1-18-24(29-25(26-2)32-18)20-9-7-19(8-10-20)11-12-30-13-15-31(16-14-30)23-17-27-21-5-3-4-6-22(21)28-23/h3-10,17H,11-16H2,1-2H3,(H,26,29)", "smiles": "CNc1nc(c(C)s1)c2ccc(CCN3CCN(CC3)c4cnc5ccccc5n4)cc2"}, {"compound_id": 3454818, "pref_name": "N,5,5-TRIMETHYL-1,3-DINITRO-5,6,7,8-TETRAHYDRONAPHTHALEN-2-AMINE", "inchikey": "HVXOISZXNUGKMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O4/c1-13(2)6-4-5-8-9(13)7-10(15(17)18)11(14-3)12(8)16(19)20/h7,14H,4-6H2,1-3H3", "smiles": "CNc1c(cc2c(CCCC2(C)C)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3437623, "pref_name": "4-(6-OXO-3-(4'-METHYLPHENYL)-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)-N-(PROPYLCARBAMOTHIOYL)BENZENESULFONAMIDE", "inchikey": "BMRRQJGUJSIKEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O3S2/c1-3-14-22-21(29)24-30(27,28)18-10-8-17(9-11-18)25-20(26)13-12-19(23-25)16-6-4-15(2)5-7-16/h4-11H,3,12-14H2,1-2H3,(H2,22,24,29)", "smiles": "CCCNC(=S)NS(=O)(=O)c1ccc(cc1)N2N=C(CCC2=O)c3ccc(C)cc3"}, {"compound_id": 2123970, "pref_name": "FENTANYL CITRATE", "inchikey": "IVLVTNPOHDFFCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O.C6H8O7/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,21H,2,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3235250, "pref_name": "HARMOL GLUCURONIDE", "inchikey": "CDBONOOLMKZYJF-PDHYLSHYSA-N", "inchi": "InChI=1S/C18H18N2O7/c1-7-12-10(4-5-19-7)9-3-2-8(6-11(9)20-12)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h2-6,13-16,18,20-23H,1H3,(H,24,25)/t13-,14-,15+,16-,18?/m0/s1", "smiles": "Cc1c2c(ccn1)c1ccc(cc1[nH]2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3231436, "pref_name": "BENZENEPROPANOIC ACID, \u00c3\u0178,4-DIMETHOXY-, METHYL ESTER", "inchikey": "CDCQKYGCIPUMCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-14-10-6-4-9(5-7-10)11(15-2)8-12(13)16-3/h4-7,11H,8H2,1-3H3", "smiles": "COC(CC(=O)OC)c1ccc(OC)cc1"}, {"compound_id": 3228472, "pref_name": "IMIDAZOLIDINETRIONE", "inchikey": "ZFLIKDUSUDBGCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)", "smiles": "O=C1NC(=O)C(=O)N1"}, {"compound_id": 3219101, "pref_name": "S-BIOALLETHRIN", "inchikey": "ZCVAOQKBXKSDMS-PVAVHDDUSA-N", "inchi": "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1", "smiles": "C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C"}, {"compound_id": 3432711, "pref_name": "1-(3-BROMOTHIOPHEN-2-YL)-3-(2-CHLORO-7-METHYLQUINOLIN-3-YL)PROP-2-EN-1-ONE ", "inchikey": "ATVBIAYEQVUQND-SNAWJCMRSA-N", "inchi": "InChI=1S/C17H11BrClNOS/c1-10-2-3-11-9-12(17(19)20-14(11)8-10)4-5-15(21)16-13(18)6-7-22-16/h2-9H,1H3/b5-4+", "smiles": "Cc1ccc2cc(\\C=C\\C(=O)c3sccc3Br)c(Cl)nc2c1"}, {"compound_id": 3458660, "pref_name": "3-ACETOXY-2-BROMOMETHYL-1-METHOXYANTHRAQUINONE", "inchikey": "NPAOTSATJJZMMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13BrO5/c1-9(20)24-14-7-12-15(18(23-2)13(14)8-19)17(22)11-6-4-3-5-10(11)16(12)21/h3-7H,8H2,1-2H3", "smiles": "COc1c(CBr)c(OC(=O)C)cc2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3454325, "pref_name": "2-CHLORO-N-(2-ISOPROPYLPHENYL)NICOTINAMIDE", "inchikey": "OCUKHFMCVBCCFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2O/c1-10(2)11-6-3-4-8-13(11)18-15(19)12-7-5-9-17-14(12)16/h3-10H,1-2H3,(H,18,19)", "smiles": "CC(C)c1ccccc1NC(=O)c2cccnc2Cl"}, {"compound_id": 3247929, "pref_name": "EPICATECHIN GALLATE", "inchikey": "LSHVYAFMTMFKBA-TZIWHRDSSA-N", "inchi": "InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1", "smiles": "C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O"}, {"compound_id": 3225632, "pref_name": "4-OCTANOLIDE", "inchikey": "IPBFYZQJXZJBFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3", "smiles": "CCCCC1CCC(=O)O1"}, {"compound_id": 3198109, "pref_name": "1-(2,4-DIMETHOXYPHENYL)ETHAN-1-ONE", "inchikey": "VQTDPCRSXHFMOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-6H,1-3H3", "smiles": "C1=C(OC)C=CC(=C1OC)C(C)=O"}, {"compound_id": 3259367, "pref_name": "1-BUTYL-5-[[4-(2-CHLOROBENZOYL)-2-NITROPHENYL]AZO]-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "HFPXWJBBCFNLEG-UHFFFAOYSA-N", "inchi": "InChI=1/C24H20ClN5O5/c1-3-4-11-29-23(32)17(13-26)14(2)21(24(29)33)28-27-19-10-9-15(12-20(19)30(34)35)22(31)16-7-5-6-8-18(16)25/h5-10,12,33H,3-4,11H2,1-2H3", "smiles": "N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(C=C2[N+](=O)[O-])C(=O)C=3C=CC=CC3Cl)C1C)CCCC"}, {"compound_id": 3434684, "pref_name": "N-(1-(2-FLUOROETHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "OASYSNTUYUMIPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9FN4O2/c6-1-3-9-4-2-7-5(9)8-10(11)12/h1-4H2,(H,7,8)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1CCF"}, {"compound_id": 3200235, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDEN-5-YL ACETATE", "inchikey": "YKFHIJHJBUDXFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-7(13)14-12-6-8-5-11(12)10-4-2-3-9(8)10/h8-12H,2-6H2,1H3", "smiles": "CC(=O)OC1CC2CC1C3CCCC23"}, {"compound_id": 3254864, "pref_name": "N-(N-ACETYL-3-PHENYL-L-ALANYL)-3-PHENYL-L-ALANINE", "inchikey": "RXVJYWBNKIQSSP-ROUUACIJSA-N", "inchi": "InChI=1/C20H22N2O4/c1-14(23)21-17(12-15-8-4-2-5-9-15)19(24)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)", "smiles": "O=C(O)C(NC(=O)C(NC(=O)C)CC=1C=CC=CC1)CC=2C=CC=CC2"}, {"compound_id": 3457434, "pref_name": "3-((3-METHYL-5-(4-(3-NITROBENZYLOXY)BENZYLIDENE)-4-OXOTHIAZOLIDIN-2-YLIDENE)AMINO)BENZOIC ACID", "inchikey": "SZBQWRYOQMECLT-KPKWOQODSA-N", "inchi": "InChI=1S/C25H19N3O6S/c1-27-23(29)22(35-25(27)26-19-6-3-5-18(14-19)24(30)31)13-16-8-10-21(11-9-16)34-15-17-4-2-7-20(12-17)28(32)33/h2-14H,15H2,1H3,(H,30,31)/b22-13-,26-25+", "smiles": "CN1\\C(=N/c2cccc(c2)C(=O)O)\\S\\C(=C/c3ccc(OCc4cccc(c4)[N+](=O)[O-])cc3)\\C1=O"}, {"compound_id": 3437319, "pref_name": "2-((E)-(BENZYLIMINO)METHYL)-6-METHOXY-4-((4-METHOXYPHENYL)DIAZENYL)PHENOL", "inchikey": "AMSWRDLDOQJJBK-DPWLSMTKSA-N", "inchi": "InChI=1S/C22H21N3O3/c1-27-20-10-8-18(9-11-20)24-25-19-12-17(22(26)21(13-19)28-2)15-23-14-16-6-4-3-5-7-16/h3-13,15,26H,14H2,1-2H3/b23-15+,25-24+", "smiles": "COc1ccc(cc1)N=Nc2cc(OC)c(O)c(\\C=N\\Cc3ccccc3)c2"}, {"compound_id": 3244321, "pref_name": "2-AMINO-4-(METHYLSULFONYL)PHENOL", "inchikey": "SFLMBHYNCSYPOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3", "smiles": "CS(=O)(=O)c1ccc(O)c(N)c1"}, {"compound_id": 3194681, "pref_name": "4-METHYLOXAZOLE-5-CARBOXAMIDE", "inchikey": "HBKBZJZRIWAICY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2/c1-3-4(5(6)8)9-2-7-3/h2H,1H3,(H2,6,8)", "smiles": "Cc1ncoc1C(N)=O"}, {"compound_id": 3436263, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)UREA", "inchikey": "WDECKWNNTFLSNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClF3N3OS/c16-9-6-5-8(15(17,18)19)7-11(9)20-13(23)22-14-21-10-3-1-2-4-12(10)24-14/h1-7H,(H2,20,21,22,23)", "smiles": "FC(F)(F)c1ccc(Cl)c(NC(=O)Nc2nc3ccccc3s2)c1"}, {"compound_id": 3454865, "pref_name": "N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-3-METHYLANILINE", "inchikey": "QKZLGOKNCNUQTJ-FBMGVBCBSA-N", "inchi": "InChI=1S/C16H14ClN3S/c1-11-4-3-5-14(10-11)18-16-19-15(20(2)21-16)12-6-8-13(17)9-7-12/h3-10H,1-2H3/b18-16+", "smiles": "CN1S\\C(=N\\c2cccc(C)c2)\\N=C1c3ccc(Cl)cc3"}, {"compound_id": 3451181, "pref_name": "3-[3-{4-(2-CHLOROBENZOYL)PIPERAZIN-1-YL}PROPOXY]BENZALDEHYDE", "inchikey": "IZFNHVDSSUMDDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClN2O3/c22-20-8-2-1-7-19(20)21(26)24-12-10-23(11-13-24)9-4-14-27-18-6-3-5-17(15-18)16-25/h1-3,5-8,15-16H,4,9-14H2", "smiles": "Clc1ccccc1C(=O)N2CCN(CCCOc3cccc(C=O)c3)CC2"}, {"compound_id": 3228068, "pref_name": "3-BROMOBUTAN-2-ONE", "inchikey": "BNBOUFHCTIFWHN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7BrO/c1-3(5)4(2)6/h3H,1-2H3", "smiles": "O=C(C)C(Br)C"}, {"compound_id": 3448644, "pref_name": "3-METHOXY(PHENYL)THIOPHOSPHORYLAMIDO-2-(2',3',4'-TRI-O-ACETYL-BETA-D-XYLOPYRANOSYL-1'-IMINO)THIAZOLIDINE-4-ONE", "inchikey": "QUDPCGOTVPODJH-SAUMSYQASA-N", "inchi": "InChI=1S/C21H26N3O9PS2/c1-12(25)31-16-10-30-20(19(33-14(3)27)18(16)32-13(2)26)22-21-24(17(28)11-36-21)23-34(35,29-4)15-8-6-5-7-9-15/h5-9,16,18-20H,10-11H2,1-4H3,(H,23,35)/b22-21+/t16-,18+,19-,20-,34?/m1/s1", "smiles": "COP(=S)(NN1C(=O)CS/C/1=N/[C@@H]2OC[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)c3ccccc3"}, {"compound_id": 3210177, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONO(1-METHYLETHYL) ESTER", "inchikey": "FWUIHQFQLSWYED-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O4/c1-5(2)11-7(10)4-3-6(8)9/h3-5H,1-2H3,(H,8,9)/b4-3-", "smiles": "CC(C)OC(=O)/C=CC(=O)O"}, {"compound_id": 3211988, "pref_name": "PYRIDINE, 4-(PHENYLTHIO)-", "inchikey": "SIXGMZJXZNKUIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NS/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11/h1-9H", "smiles": "S(c1ccccc1)c1ccncc1"}, {"compound_id": 3459061, "pref_name": "3-(1H-BENZO[D]IMIDAZOL-2-YLAMINO)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "RAEKXUXYMREOOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N5O/c1-11-19-13-7-3-2-6-12(13)17(23)22(11)18-10-16-20-14-8-4-5-9-15(14)21-16/h2-9,18H,10H2,1H3,(H,20,21)", "smiles": "CC1=Nc2ccccc2C(=O)N1NCc3nc4ccccc4[nH]3"}, {"compound_id": 2123653, "pref_name": "DEXTROAMPHETAMINE SULFATE", "inchikey": "PYHRZPFZZDCOPH-QXGOIDDHSA-N", "inchi": "InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m00./s1", "smiles": "C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.O=S(=O)(O)O"}, {"compound_id": 3226532, "pref_name": "BUTYRYL CHLORIDE", "inchikey": "DVECBJCOGJRVPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO/c1-2-3-4(5)6/h2-3H2,1H3", "smiles": "CCCC(Cl)=O"}, {"compound_id": 2319691, "pref_name": "ACETARSONE", "inchikey": "ODFJOVXVLFUVNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10AsNO5/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15)", "smiles": "CC(=O)Nc1cc([As](=O)(O)O)ccc1O"}, {"compound_id": 2318839, "pref_name": "MUZOLIMINE", "inchikey": "RLWRMIYXDPXIEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15)", "smiles": "CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O"}, {"compound_id": 3256604, "pref_name": "2,4,5-TRICYCLOPENTYLPHENOL", "inchikey": "FMBDEJSPLWJSTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30O/c22-21-14-19(16-9-3-4-10-16)18(15-7-1-2-8-15)13-20(21)17-11-5-6-12-17/h13-17,22H,1-12H2", "smiles": "Oc1c(cc(C2CCCC2)c(c1)C1CCCC1)C1CCCC1"}, {"compound_id": 3438724, "pref_name": "N-[(4-FLOUROPHENYL)SULFONYL]-2-[(4-METHYL-2-OXO-2HCHROMEN-7-YL)OXY]ACETOHYDRAZIDE", "inchikey": "PRLRGZPJJMXBSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN2O6S/c1-11-8-18(23)27-16-9-13(4-7-15(11)16)26-10-17(22)20-21-28(24,25)14-5-2-12(19)3-6-14/h2-9,21H,10H2,1H3,(H,20,22)", "smiles": "CC1=CC(=O)Oc2cc(OCC(=O)NNS(=O)(=O)c3ccc(F)cc3)ccc12"}, {"compound_id": 3204748, "pref_name": "4-MORPHOLINEPROPANESULFONIC ACID, SODIUM SALT", "inchikey": "MWEMXEWFLIDTSJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H15NO4S.Na/c9-13(10,11)7-1-2-8-3-5-12-6-4-8;/h1-7H2,(H,9,10,11);/q;+1/p-1", "smiles": "N1(CCOCC1)CCCS(=O)(=O)[O-].[Na+]"}, {"compound_id": 3217392, "pref_name": "4-IODOBENZYL BROMIDE", "inchikey": "BQTRMYJYYNQQGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrI/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2", "smiles": "BrCc1ccc(I)cc1"}, {"compound_id": 2124163, "pref_name": "HEXOCYCLIUM METHYLSULFATE", "inchikey": "NSILVESQCSUIAJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H33N2O.CH4O4S/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5-6(2,3)4/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1"}, {"compound_id": 3246438, "pref_name": "2-BUTENENITRILE", "inchikey": "NKKMVIVFRUYPLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+", "smiles": "C/C=C/C#N"}, {"compound_id": 3220454, "pref_name": "5-CHLORO-2-METHYL-4-ISOTHIAZOLIN-3-ONE CALCIUM CHLORIDE MIXT. WITH 2-METHYL-4-ISOTHIAZOLIN-3-ONE CALCIUM CHLORIDE", "inchikey": "JSVFEAYHGZMFLS-UHFFFAOYSA-J", "inchi": "InChI=1S/C4H4ClNOS.C4H5NOS.2Ca.4ClH/c1-6-4(7)2-3(5)8-6;1-5-4(6)2-3-7-5;;;;;;/h2H,1H3;2-3H,1H3;;;4*1H/q;;2*+2;;;;/p-4", "smiles": "CN1C(=O)C=CS1.CN1C(=O)C=C(S1)Cl.[Cl-].[Cl-].[Cl-].[Cl-].[Ca+2].[Ca+2]"}, {"compound_id": 3440495, "pref_name": "2-CHLORO-(4'-METHOXY)CINNAMANILIDE", "inchikey": "PUXWTANIEOEJMN-DHZHZOJOSA-N", "inchi": "InChI=1S/C16H14ClNO2/c1-20-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17/h2-11H,1H3,(H,18,19)/b11-8+", "smiles": "COc1ccc(\\C=C\\C(=O)Nc2ccccc2Cl)cc1"}, {"compound_id": 3433398, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL 2-PHENYLACETATE", "inchikey": "RRYFBOAYSVRNSP-UPAMMOOXSA-N", "inchi": "InChI=1S/C42H56O9/c1-7-25(2)38-28(5)18-19-41(51-38)23-33-22-32(50-41)17-16-27(4)37(49-35(43)21-30-13-9-8-10-14-30)26(3)12-11-15-31-24-47-39-36(44)29(6)20-34(40(45)48-33)42(31,39)46/h8-16,20,25-26,28,32-34,36-39,44,46H,7,17-19,21-24H2,1-6H3/b12-11+,27-16+,31-15+/t25?,26-,28-,32+,33-,34-,36+,37-,38+,39+,41+,42+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)Cc4ccccc4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3202467, "pref_name": "20-(DIMETHYLAMINO)-3-[2-OXO-3-(PROPAN-2-YL)AZETIDIN-1-YL]PREGNAN-4-ONE (PACHYSTERMINE A)", "inchikey": "MHFGHEARXPBTQH-PTKYFECBSA-N", "inchi": "InChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h17-25H,8-16H2,1-7H3/t18?,19-,20-,21-,22-,23-,24-,25-,28+,29+/m0/s1", "smiles": "CC(C)[C@@H]1CN(C1=O)[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC[C@H]3C2=O)CC[C@H]5C(C)N(C)C)C)C"}, {"compound_id": 3261984, "pref_name": "METHYL 5-FLUORO-2-NITROBENZOATE", "inchikey": "LCAUVFVOLNRVKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6FNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3", "smiles": "COC(=O)c1cc(F)ccc1[N+]([O-])=O"}, {"compound_id": 3246591, "pref_name": "3-(DIETHYLAMINO)PROPANE-1,2-DIOL", "inchikey": "LTACQVCHVAUOKN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H17NO2/c1-3-8(4-2)5-7(10)6-9/h7,9-10H,3-6H2,1-2H3", "smiles": "OCC(O)CN(CC)CC"}, {"compound_id": 2318769, "pref_name": "LXR-623", "inchikey": "KYWWJENKIMRJBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2", "smiles": "Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1"}, {"compound_id": 3449867, "pref_name": "4-METHOXY-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "IABAYTGYPHXAEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5Cl3N4O/c1-13-4-11-2(5(6,7)8)10-3(9)12-4/h1H3,(H2,9,10,11,12)", "smiles": "COc1nc(N)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3247299, "pref_name": "INDOXACARB", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "inchi": "InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1", "smiles": "COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1"}, {"compound_id": 3456865, "pref_name": "3-CHLORO-2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)BENZOIC ACID", "inchikey": "ZTUDNDIWBHPBBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O5/c1-19-9-6-10(20-2)16-13(15-9)21-11-7(12(17)18)4-3-5-8(11)14/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2c(Cl)cccc2C(=O)O)n1"}, {"compound_id": 3223943, "pref_name": "BRL 14342", "inchikey": "YXOXPPZXGQCEEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClNO/c1-19(2)12-16(20)17(13-6-4-3-5-7-13)14-8-10-15(18)11-9-14/h3-11,16-17,20H,12H2,1-2H3", "smiles": "CN(C)CC(O)C(c1ccccc1)c2ccc(Cl)cc2"}, {"compound_id": 2125535, "pref_name": "TRIMETHOPRIM", "inchikey": "IEDVJHCEMCRBQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC"}, {"compound_id": 3219572, "pref_name": "POLY(VINYLAMINE)", "inchikey": "MPAYEWNVIPXRDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5N/c1-2-3/h2-3H,1H3", "smiles": "NC=C;[NH3+]C=C.O=C1OC(=O)C=C1"}, {"compound_id": 3453488, "pref_name": "METHYL 3-METHOXY-2-(2-((3-(4-METHOXYPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "BPVMDLDTEOESEV-HMMYKYKNSA-N", "inchi": "InChI=1S/C23H24N2O5/c1-25-22(13-21(24-25)16-9-11-18(28-3)12-10-16)30-14-17-7-5-6-8-19(17)20(15-27-2)23(26)29-4/h5-13,15H,14H2,1-4H3/b20-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(OC)cc3"}, {"compound_id": 3205112, "pref_name": "(1ALPHA)-6-CHLORO-1-(CHLOROMETHYL)-3,20-DIOXOPREGNA-4,6-DIEN-17-YL ACETATE", "inchikey": "MFEGXCLQSLHLPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30Cl2O4/c1-13(27)24(30-14(2)28)8-6-18-17-11-21(26)20-10-16(29)9-15(12-25)23(20,4)19(17)5-7-22(18,24)3/h10-11,15,17-19H,5-9,12H2,1-4H3", "smiles": "CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)CC(CCl)C4(C)C3CCC12C)C(C)=O"}, {"compound_id": 3232171, "pref_name": "2-ETHYLBUTYL 2-ETHYLHEXANOATE", "inchikey": "ZBFXGRJSIVCJDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-5-9-10-13(8-4)14(15)16-11-12(6-2)7-3/h12-13H,5-11H2,1-4H3", "smiles": "O=C(OCC(CC)CC)C(CC)CCCC"}, {"compound_id": 3244077, "pref_name": "N-(3-CARBOXY-1-OXO-SULFOPROPYL)-N-C18", "inchikey": "REYUIZFWHQVLLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H41NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(23)19(21(24)25)29(26,27)28/h19H,2-18H2,1H3,(H,22,23)(H,24,25)(H,26,27,28)", "smiles": "O=C(C(C(O)=O)S(O)(=O)=O)NCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3453812, "pref_name": "N-(3-CHLORO-4,5-DIETHOXYPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "ZNFXGLIKDOEVFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClN2O3/c1-4-17-12-8-10(15-9-16-19-6-3)7-11(14)13(12)18-5-2/h7-9H,4-6H2,1-3H3,(H,15,16)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(OCC)c(OCC)c1"}, {"compound_id": 3196809, "pref_name": "METHYL TETRADECANOATE", "inchikey": "ZAZKJZBWRNNLDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3448088, "pref_name": "1-(4-CHLOROPHENOXY)-2-NITROBENZENE", "inchikey": "KVYVAGCVKWBOBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNO3/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H", "smiles": "[O-][N+](=O)c1ccccc1Oc2ccc(Cl)cc2"}, {"compound_id": 3429734, "pref_name": "KAEMPFEROL-3-O-RUTINOSIDE", "inchikey": "RTATXGUCZHCSNG-WLPGYADJSA-N", "inchi": "InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18-,20+,21+,22+,23-,26+,27+/m1/s1", "smiles": "C[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3447355, "pref_name": "[2AR,4R(4S,5R,6S,7R),4AR,5S,7AS, 8S(E),10R,10AS,10BR]DIMETHYL 10-ACETOXY-4-METHYL-4-(6-METHY1-2,8-DIOXO-5,6-EPOXY-4,7-METHANO-1,3-DIOXECAN-5-YL)-5-METHOXY-8-(2-METHYLBUT-2-ENOYLOXY)-3-OXODECAHYDRONAPHTHO[L,8-BC:4,4A-C'LDIFURAN-5,10A-DICARBOXYLATE", "inchikey": "OUODRRXGDDFLGG-RCRNIYDDSA-N", "inchi": "InChI=1S/C36H44O17/c1-9-16(2)26(40)51-20-13-21(50-17(3)37)34(28(41)44-6)14-48-23-24(34)33(20)15-49-35(46-8,29(42)45-7)27(33)31(4,25(23)39)36-22-12-18(32(36,5)53-36)19(38)10-11-47-30(43)52-22/h9,18,20-24,27H,10-15H2,1-8H3/b16-9+/t18-,20-,21+,22-,23+,24+,27-,31+,32-,33-,34-,35-,36-/m0/s1", "smiles": "COC(=O)[C@]12CO[C@@H]3[C@@H]1[C@]4(CO[C@@](OC)([C@H]4[C@@](C)(C3=O)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6OC(=O)OCCC7=O)C(=O)OC)[C@H](C[C@H]2OC(=O)C)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3199242, "pref_name": "ISOPROPYL TETRADECANOATE", "inchikey": "AXISYYRBXTVTFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3", "smiles": "CCCCCCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3449258, "pref_name": "N-BENZYL-N-(4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-YL)PIVALAMIDE", "inchikey": "JNEDLSODIIFRHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19F3N4O/c1-11-21-13(17(18,19)20)23-15(22-11)24(14(25)16(2,3)4)10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3", "smiles": "Cc1nc(nc(n1)C(F)(F)F)N(Cc2ccccc2)C(=O)C(C)(C)C"}, {"compound_id": 3250551, "pref_name": "ETHANOL, 2-BUTOXY-, DIHYDROGEN PHOSPHATE", "inchikey": "TVAJJUOMNRUGQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15O5P/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H2,7,8,9)", "smiles": "CCCCOCCOP(=O)(O)O"}, {"compound_id": 3261837, "pref_name": "2-PHENYLETHYL OCTANOATE", "inchikey": "ASETYIALRXDVDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3", "smiles": "CCCCCCCC(=O)OCCc1ccccc1"}, {"compound_id": 3455474, "pref_name": "N-(2,6-DICHLOROPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "XWPGAKYAKDYYOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2F3N2O3/c1-7-12(14(17,18)19)20-24-13(7)23-6-10(22)21(2)11-8(15)4-3-5-9(11)16/h3-5H,6H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2c(Cl)cccc2Cl"}, {"compound_id": 3457371, "pref_name": "(R)-2-(1-HYDROXY-3-METHYLBUT-2-YLAMINO)-6-[3-(2-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "NTHMDBBWWNTVAZ-GOSISDBHSA-N", "inchi": "InChI=1S/C23H28N8O/c1-14(2)11-18(32)28-23-29-21(19-22(30-23)31(13-26-19)15(3)4)27-17-8-5-7-16(12-17)20-24-9-6-10-25-20/h5-10,12-15,18,32H,11H2,1-4H3,(H2,27,28,29,30)/t18-/m1/s1", "smiles": "CC(C)C[C@@H](O)Nc1nc(Nc2cccc(c2)c3ncccn3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3214621, "pref_name": "2-ISOBUTYL-4-METHYL-1,3-DIOXANE", "inchikey": "ZFBLKHRAGAMZDX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-7(2)6-9-10-5-4-8(3)11-9/h7-9H,4-6H2,1-3H3", "smiles": "O1CCC(OC1CC(C)C)C"}, {"compound_id": 3218981, "pref_name": "HEXADECANOIC ACID, 2-METHOXYETHYL ESTER", "inchikey": "XSZLSYXBQSOQJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(20)22-18-17-21-2/h3-18H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCOC"}, {"compound_id": 3211276, "pref_name": "17 BETA-ACETOXY-5 ALPHA-ANDROSTAN-3-ONE", "inchikey": "ILCTUFVQFCIIDS-KRUBMYLRSA-N", "inchi": "InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17+,18+,19+,20+,21+/m1/s1", "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3226572, "pref_name": "4-METHYLCYCLOHEX-3-EN-1-ONE", "inchikey": "POKCGQXKNIJLCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O/c1-6-2-4-7(8)5-3-6/h2H,3-5H2,1H3", "smiles": "CC1=CCC(=O)CC1"}, {"compound_id": 3448718, "pref_name": "1-BUTYL-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "OKUJNTOCGNYHCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3/c1-4-5-6-16-12-8-10(3)9(2)7-11(12)15-13(16)14/h7-8H,4-6H2,1-3H3,(H2,14,15)", "smiles": "CCCCn1c(N)nc2cc(C)c(C)cc12"}, {"compound_id": 3238264, "pref_name": "STRONTIUM OXIDE", "inchikey": "UFQXGXDIJMBKTC-UHFFFAOYSA-N", "inchi": "InChI=1S/O.Sr", "smiles": "O=[Sr]"}, {"compound_id": 3428616, "pref_name": "3-(4-FLUOROPHENYL)-1-(4-METHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "OAJAFWHLVBVKQH-NYYWCZLTSA-N", "inchi": "InChI=1S/C16H13FO2/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11H,1H3/b11-4+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccc(F)cc2"}, {"compound_id": 3232927, "pref_name": "C13 ALCOHOL, 5 EO, 5 PO", "inchikey": "FXFZCQRLVGSKDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H78O11/c1-7-8-9-10-11-12-13-14-15-16-17-19-44-29-34(2)46-31-36(4)48-33-38(6)49-32-37(5)47-30-35(3)45-28-27-43-26-25-42-24-23-41-22-21-40-20-18-39/h34-39H,7-33H2,1-6H3", "smiles": "CCCCCCCCCCCCCOCC(C)OCC(C)OCC(OCC(C)OCC(C)OCCOCCOCCOCCOCCO)C"}, {"compound_id": 3444607, "pref_name": "4-[5-(4-SULFAMOYL-PHENYLSULFANYL)-[1,3,4]THIADIAZOL-2-YLAMINO]-BENZENESULFONYLCHLORIDE", "inchikey": "FSTHJTOLWNNVHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN4O4S4/c15-26(20,21)11-5-1-9(2-6-11)17-13-18-19-14(25-13)24-10-3-7-12(8-4-10)27(16,22)23/h1-8H,(H,17,18)(H2,16,22,23)", "smiles": "NS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(cc3)S(=O)(=O)Cl)s2)cc1"}, {"compound_id": 3206284, "pref_name": "5-ISOINDOLINESULFONAMIDE, 6-CHLORO-1,3-DIOXO-", "inchikey": "BSWMHSXPIVWLJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5ClN2O4S/c9-5-1-3-4(8(13)11-7(3)12)2-6(5)16(10,14)15/h1-2H,(H2,10,14,15)(H,11,12,13)", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)C(=O)NC2=O"}, {"compound_id": 3449732, "pref_name": "1-PHENOXY-4-(4-PROPOXYBUTOXY)BENZENE", "inchikey": "CTSMDNJQLJHPFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O3/c1-2-14-20-15-6-7-16-21-17-10-12-19(13-11-17)22-18-8-4-3-5-9-18/h3-5,8-13H,2,6-7,14-16H2,1H3", "smiles": "CCCOCCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3445010, "pref_name": "3-(PYRIDIN-3-YL)PROPYL 2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOATE", "inchikey": "DGOORVVJRNIWKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO3/c1-16(22(24)26-12-4-6-17-5-3-11-23-15-17)18-7-8-20-14-21(25-2)10-9-19(20)13-18/h3,5,7-11,13-16H,4,6,12H2,1-2H3", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)OCCCc3cccnc3"}, {"compound_id": 3429844, "pref_name": "(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)(4-ISOPROPYLPHENYL)METHANONE", "inchikey": "KDRDRJRTVGJLPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O/c1-15(2)16-6-8-17(9-7-16)20(24)23-12-10-22(11-13-23)19-5-3-4-18(21)14-19/h3-9,14-15H,10-13H2,1-2H3", "smiles": "CC(C)c1ccc(cc1)C(=O)N2CCN(CC2)c3cccc(Cl)c3"}, {"compound_id": 3245747, "pref_name": "CYCLOOCTA-1,5-DIENE", "inchikey": "VYXHVRARDIDEHS-QGTKBVGQSA-N", "inchi": "InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2/b2-1-,8-7-", "smiles": "C1CC=C/CCC=C/1"}, {"compound_id": 3234475, "pref_name": "2-HEPTADECYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID", "inchikey": "NPSQOIASPSALLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-22-18-19(23-20)21(24)25/h18H,2-17H2,1H3,(H,22,23)(H,24,25)", "smiles": "CCCCCCCCCCCCCCCCCc1ncc([nH]1)C(=O)O"}, {"compound_id": 3209606, "pref_name": "COBALT DICYANIDE", "inchikey": "CWZOMTYLSNXUEL-UHFFFAOYSA-N", "inchi": "InChI=1/2CN.Co/c2*1-2;/q2*-1;+2", "smiles": "[Co+2].[C-]#N.[C-]#N"}, {"compound_id": 3208546, "pref_name": "STANNANE, DICYCLOHEXYLOXO-", "inchikey": "QULMZVWEGVTWJY-UHFFFAOYSA-N", "inchi": "InChI=1S/2C6H11.O.Sn/c2*1-2-4-6-5-3-1;;/h2*1H,2-6H2;;", "smiles": "O=[Sn](C1CCCCC1)C2CCCCC2"}, {"compound_id": 3247349, "pref_name": "5-ACETYL-1,3-PHENYLENE BIS(DIMETHYLCARBAMATE)", "inchikey": "WTWHLMRXPNOZQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O5/c1-9(17)10-6-11(20-13(18)15(2)3)8-12(7-10)21-14(19)16(4)5/h6-8H,1-5H3", "smiles": "CN(C)C(=O)Oc1cc(cc(OC(=O)N(C)C)c1)C(=O)C"}, {"compound_id": 3251834, "pref_name": "CYCLOHEXA-1,3-DIENE", "inchikey": "MGNZXYYWBUKAII-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2", "smiles": "C=1C=CCCC1"}, {"compound_id": 3236731, "pref_name": "SODIUM 2-METHYLPROPAN-2-OLATE", "inchikey": "MFRIHAYPQRLWNB-UHFFFAOYSA-N", "smiles": "[Na+].CC(C)(C)[O-]"}, {"compound_id": 3434791, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL 2-(NAPHTHALEN-1-YL)ACETATE", "inchikey": "GXIZVJNENHBUOJ-LJGDZFJRSA-N", "inchi": "InChI=1S/C26H24O5/c1-16-21(30-22(27)14-18-8-5-7-17-6-3-4-9-20(17)18)10-12-26(2)23(16)25(28)31-24(26)19-11-13-29-15-19/h3-9,11,13,15,21,24H,10,12,14H2,1-2H3/t21-,24+,26-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)Cc4cccc5ccccc45"}, {"compound_id": 3258287, "pref_name": "ALPHA-OXOTHIOPHEN-2-ACETIC ACID", "inchikey": "GIWRVUADKUVEGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3H,(H,8,9)", "smiles": "[O-]C(=O)C(=O)c1cccs1"}, {"compound_id": 3221382, "pref_name": "2-(3-METHOXYPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "OJJKBDBWNZRBFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c1-18-13-9-5-8-12(10-13)15-17-16-14(19-15)11-6-3-2-4-7-11/h2-10H,1H3", "smiles": "COc1cccc(c1)c1nnc(o1)c1ccccc1"}, {"compound_id": 3199697, "pref_name": "TETRAETHYLENEGLYCOL DIMETHACRYLATE", "inchikey": "LTHJXDSHSVNJKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O7/c1-13(2)15(17)22-11-9-20-7-5-19-6-8-21-10-12-23-16(18)14(3)4/h1,3,5-12H2,2,4H3", "smiles": "CC(=C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C"}, {"compound_id": 3246920, "pref_name": "METHYL 4-ETHOXYBENZOATE", "inchikey": "RNHXTCZZACTEMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-3-13-9-6-4-8(5-7-9)10(11)12-2/h4-7H,3H2,1-2H3", "smiles": "CCOc1ccc(cc1)C(=O)OC"}, {"compound_id": 3195519, "pref_name": "2-(3-METHYL-2-BUTENYL)CYCLOPENTANONE", "inchikey": "NKESYZVOSBUNKQ-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H16O/c1-8(2)6-7-9-4-3-5-10(9)11/h6,9H,3-5,7H2,1-2H3/t9-/m0/s1", "smiles": "CC(=CCC1CCCC1=O)C"}, {"compound_id": 3453123, "pref_name": "2-BROMO-5-METHOXY-N-[2-(4-METHOXYPHENYL)-4-OXO-1,3-THIAZOLIDIN-3-YL]BENZAMIDE", "inchikey": "MXUVGJGVAVFIOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17BrN2O4S/c1-24-12-5-3-11(4-6-12)18-21(16(22)10-26-18)20-17(23)14-9-13(25-2)7-8-15(14)19/h3-9,18H,10H2,1-2H3,(H,20,23)", "smiles": "COc1ccc(cc1)C2SCC(=O)N2NC(=O)c3cc(OC)ccc3Br"}, {"compound_id": 3252781, "pref_name": "3,5-DIBROMO-4-HYDROXYLBENZYLETHANOIC ACID", "inchikey": "RVJWOUXEJPXIHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Br2O3/c1-10(2,9(14)15)5-3-6(11)8(13)7(12)4-5/h3-4,13H,1-2H3,(H,14,15)", "smiles": "CC(C)(C(O)=O)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3433096, "pref_name": "3-(3,4-DICHLOROPHENYL)-1-(3-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "NLJNNTCFDQFXKP-SOFGYWHQSA-N", "inchi": "InChI=1S/C16H12Cl2O2/c1-20-13-4-2-3-12(10-13)16(19)8-6-11-5-7-14(17)15(18)9-11/h2-10H,1H3/b8-6+", "smiles": "COc1cccc(c1)C(=O)\\C=C\\c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3431937, "pref_name": "(Z)-AURONE", "inchikey": "OMUOMODZGKSORV-UVTDQMKNSA-N", "inchi": "InChI=1S/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H/b14-10-", "smiles": "O=C1\\C(=C\\c2ccccc2)\\Oc3ccccc13"}, {"compound_id": 3429238, "pref_name": "12-(2-ETHYLAMINO-ETHYL)-2,3-DIMETHOXY-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE", "inchikey": "GMUDTVNHMSFVLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N3O5/c1-4-24-5-6-26-22-15-9-20-21(31-12-30-20)10-17(15)25-11-16(22)13-7-18(28-2)19(29-3)8-14(13)23(26)27/h7-11,24H,4-6,12H2,1-3H3", "smiles": "CCNCCN1C(=O)c2cc(OC)c(OC)cc2c3cnc4cc5OCOc5cc4c13"}, {"compound_id": 3442144, "pref_name": "2'-HYDROXYETHYL-2-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]ACETATE", "inchikey": "QCTQHJOLWLJKNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClN5O5/c1-3-22(9-13-4-5-15(18)19-8-13)17-14(23(26)27)10-21(12-20(17)2)11-16(25)28-7-6-24/h4-5,8,24H,3,6-7,9-12H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CC(=O)OCCO)CN2C)[N+](=O)[O-]"}, {"compound_id": 3460485, "pref_name": "2-(4-(2-METHYLPIPERIDIN-1-YL)BUT-2-YNYL)-1H-INDENE-1,3(2H)-DIONE", "inchikey": "PZGFEVWIEBKJBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO2/c1-14-8-4-6-12-20(14)13-7-5-11-17-18(21)15-9-2-3-10-16(15)19(17)22/h2-3,9-10,14,17H,4,6,8,11-13H2,1H3", "smiles": "CC1CCCCN1CC#CCC2C(=O)c3ccccc3C2=O"}, {"compound_id": 3228285, "pref_name": "PENTAALUMINUM SODIUM OCTAOXIDE", "inchikey": "RPMPQTVHEJVLCR-UHFFFAOYSA-N", "inchi": "InChI=1S/5Al.Na.8O/q5*+3;+1;8*-2", "smiles": "[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3]"}, {"compound_id": 3251094, "pref_name": "(4-CHLOROPHENYLTHIO)ACETONE", "inchikey": "VIUDWXCHYJJHLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3", "smiles": "CC(=O)CSc1ccc(Cl)cc1"}, {"compound_id": 3455172, "pref_name": "SEC-BUTYL-(6-ISOPROPYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-AMINE", "inchikey": "JWTJFSJLVCOOQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22NO2PS/c1-5-11(4)15-18(19)16-9-13-8-12(10(2)3)6-7-14(13)17-18/h6-8,10-11H,5,9H2,1-4H3,(H,15,19)", "smiles": "CCC(C)NP1(=S)OCc2cc(ccc2O1)C(C)C"}, {"compound_id": 3219721, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(2-PROPYLPENTANOYLOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "XXKSYIHWRBBHIC-JLERCCTOSA-N", "inchi": "InChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14?/m0/s1", "smiles": "CCCC(CCC)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3197827, "pref_name": "TETRAHYDRO-2,6-DIMETHOXY-2H-PYRAN", "inchikey": "DNLONCVMTWHJOV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O3/c1-8-6-4-3-5-7(9-2)10-6/h6-7H,3-5H2,1-2H3", "smiles": "O(C)C1OC(OC)CCC1"}, {"compound_id": 3457213, "pref_name": "(S)-ETHYL 2-(3-(2,4-DICHLOROPHENYL)ACRYLAMIDO)-3-PHENYLPROPANOATE", "inchikey": "HLDXNFHYXBUIII-CKDFRHGISA-N", "inchi": "InChI=1S/C20H19Cl2NO3/c1-2-26-20(25)18(12-14-6-4-3-5-7-14)23-19(24)11-9-15-8-10-16(21)13-17(15)22/h3-11,13,18H,2,12H2,1H3,(H,23,24)/b11-9+/t18-/m0/s1", "smiles": "CCOC(=O)[C@H](Cc1ccccc1)NC(=O)\\C=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3434664, "pref_name": "N'-TERT-BUTYL-2,4-DIMETHYL-N'-(3-NITROBENZOYL)-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "BBLIJZGYFJVKEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O5/c1-13-11-18-14(2)17(9-10-19(18)30-13)20(26)23-24(22(3,4)5)21(27)15-7-6-8-16(12-15)25(28)29/h6-10,12-13H,11H2,1-5H3,(H,23,26)", "smiles": "CC1Cc2c(C)c(ccc2O1)C(=O)NN(C(=O)c3cccc(c3)[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 3223794, "pref_name": "2-METHYL-4-PHENYLBUTAN-2-OL", "inchikey": "YXVSKJDFNJFXAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3", "smiles": "CC(C)(O)CCc1ccccc1"}, {"compound_id": 3202771, "pref_name": "N-DESMETHYLMIANSERIN", "inchikey": "ZBILSSSEXRZGKS-KRWDZBQOSA-N", "inchi": "InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2/t17-/m0/s1", "smiles": "c1ccc2c(c1)Cc1ccccc1N1CCNC[C@@H]21"}, {"compound_id": 3259060, "pref_name": "O-2-NAPHTHYL CHLOROTHIOFORMATE", "inchikey": "INFPIPCTRVDPJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClOS/c12-11(14)13-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H", "smiles": "ClC(=S)Oc1ccc2ccccc2c1"}, {"compound_id": 3239300, "pref_name": "DIIRON MAGNESIUM TETRAOXIDE", "inchikey": "QYGMRONUBPNDEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/2Fe.Mg.4O", "smiles": "O=[Mg].O=[Fe]O[Fe]=O"}, {"compound_id": 3202367, "pref_name": "ETHYL 2-CYANO-2-ETHYL-3-METHYLHEX-3-ENOATE", "inchikey": "WGRSGSSXYRCXSF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h8H,5-7H2,1-4H3", "smiles": "N#CC(C(=O)OCC)(C(=CCC)C)CC"}, {"compound_id": 3452981, "pref_name": "N-(6-CHLORO-BENZOTHIAZOL-2-YL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "GNBFUUFKXHOSMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11ClN4O4S2/c21-11-5-6-13-15(8-11)31-19(22-13)23-16(26)9-30-20-25-24-17(29-20)12-7-10-3-1-2-4-14(10)28-18(12)27/h1-8H,9H2,(H,22,23,26)", "smiles": "Clc1ccc2nc(NC(=O)CSc3oc(nn3)C4=Cc5ccccc5OC4=O)sc2c1"}, {"compound_id": 3233535, "pref_name": "METHYL 2-[(3,7-DIMETHYL-2,6-OCTADIENYLIDENE)AMINO]BENZOATE", "inchikey": "JWXAUDGXBFALGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23NO2/c1-14(2)8-7-9-15(3)12-13-19-17-11-6-5-10-16(17)18(20)21-4/h5-6,8,10-13H,7,9H2,1-4H3", "smiles": "COC(=O)c1ccccc1N=CC=C(C)CCC=C(/C)C"}, {"compound_id": 3244800, "pref_name": "BENZENESULFONIC ACID, 5-AMINO-2-[(4-AMINOPHENYL)AMINO]-", "inchikey": "VKURVCNKVWKGLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O3S/c13-8-1-4-10(5-2-8)15-11-6-3-9(14)7-12(11)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)", "smiles": "Nc1ccc(Nc2ccc(N)cc2S(O)(=O)=O)cc1"}, {"compound_id": 3226861, "pref_name": "BENZENE, 1-CHLORO-2,3-DIFLUORO-5-(TRIFLUOROMETHYL)-", "inchikey": "RZMVFJHGONCXQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2ClF5/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H", "smiles": "Fc1cc(cc(Cl)c1F)C(F)(F)F"}, {"compound_id": 3215457, "pref_name": "1,3-DIETHOXY-2-PROPANOL", "inchikey": "WIHIUTUAHOZVLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O3/c1-3-9-5-7(8)6-10-4-2/h7-8H,3-6H2,1-2H3", "smiles": "CCOCC(O)COCC"}, {"compound_id": 3429205, "pref_name": "5-CHLORO-1-(2,6-DIFLUORO-BENZYL)-1,3-DIHYDRO-BENZOIMIDAZOL-2-ONE ", "inchikey": "IUXQGFHOYQUERL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClF2N2O/c15-8-4-5-13-12(6-8)18-14(20)19(13)7-9-10(16)2-1-3-11(9)17/h1-6H,7H2,(H,18,20)", "smiles": "Oc1nc2cc(Cl)ccc2n1Cc3c(F)cccc3F"}, {"compound_id": 3234173, "pref_name": "(1R-CIS)-2-METHYL-5-(1-METHYLVINYL)CYCLOHEX-2-EN-1-OL", "inchikey": "BAVONGHXFVOKBV-NXEZZACHSA-N", "inchi": "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3", "smiles": "CC(=C)[C@@H]1CC=C(C)[C@H](O)C1"}, {"compound_id": 3438280, "pref_name": "7-METHYLPYRIMIDO[4,5-B]QUINOLIN-2,4(1H,3H)-DIONE", "inchikey": "UAPMVHCHTOAGDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O2/c1-6-2-3-9-7(4-6)5-8-10(13-9)14-12(17)15-11(8)16/h2-5H,1H3,(H2,13,14,15,16,17)", "smiles": "Cc1ccc2nc3NC(=O)NC(=O)c3cc2c1"}, {"compound_id": 3229036, "pref_name": "N,N',N''-TRIMETHYLGUANIDINE", "inchikey": "XKFPXMVATQCVKN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H11N3/c1-5-4(6-2)7-3/h1-3H3,(H2,5,6,7)", "smiles": "N(=C(NC)NC)C"}, {"compound_id": 3206347, "pref_name": "XMC", "inchikey": "CVQODEWAPZVVBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)", "smiles": "CNC(=O)Oc1cc(C)cc(C)c1"}, {"compound_id": 3260670, "pref_name": "(3Z)-HEX-3-EN-1-YL 2-METHYLPROPANOATE", "inchikey": "OSMAJVWUIUORGC-WAYWQWQTSA-N", "inchi": "InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-", "smiles": "CCC=C/CCOC(=O)C(C)C"}, {"compound_id": 2126397, "pref_name": "DAPRODUSTAT", "inchikey": "RUEYEZADQJCKGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,15H,1-11H2,(H,20,25)(H,23,24)", "smiles": "O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O"}, {"compound_id": 3227609, "pref_name": "3,5-DINITROANILINE", "inchikey": "MPBZUKLDHPOCLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2", "smiles": "Nc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3236575, "pref_name": "2,4,6-TRICYCLOPENTYL-M-CRESOL", "inchikey": "LUNVGTDAAFIKFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32O/c1-15-19(16-8-2-3-9-16)14-20(17-10-4-5-11-17)22(23)21(15)18-12-6-7-13-18/h14,16-18,23H,2-13H2,1H3", "smiles": "Cc1c(cc(C2CCCC2)c(O)c1C1CCCC1)C1CCCC1"}, {"compound_id": 3224356, "pref_name": "LEUCYLPROLINE", "inchikey": "VTJUNIYRYIAIHF-IUCAKERBSA-N", "inchi": "InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1", "smiles": "CC(C)CC(C(=O)N1CCCC1C(=O)O)N"}, {"compound_id": 3435928, "pref_name": "2-(2-CARBOXYPHENYLSULFANYL)-N-(4-CARBOXYPHENYL)ACETAMIDE", "inchikey": "NMTCFUNJEPOVRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO5S/c18-14(17-11-7-5-10(6-8-11)15(19)20)9-23-13-4-2-1-3-12(13)16(21)22/h1-8H,9H2,(H,17,18)(H,19,20)(H,21,22)", "smiles": "OC(=O)c1ccc(NC(=O)CSc2ccccc2C(=O)O)cc1"}, {"compound_id": 3444384, "pref_name": "((3R,4S,5S,6S)-6-(2-ACETYL-3,5-DIHYDROXYPHENOXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-YL)METHYL 3,4,5-TRIHYDROXYBENZOATE", "inchikey": "GXHABJFCOYOIBY-QRMRGVNTSA-N", "inchi": "InChI=1S/C21H22O13/c1-7(22)15-10(24)4-9(23)5-13(15)33-21-19(30)18(29)17(28)14(34-21)6-32-20(31)8-2-11(25)16(27)12(26)3-8/h2-5,14,17-19,21,23-30H,6H2,1H3/t14?,17-,18-,19-,21+/m0/s1", "smiles": "CC(=O)c1c(O)cc(O)cc1O[C@@H]2OC(COC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@H](O)[C@@H]2O"}, {"compound_id": 3257970, "pref_name": "METHYL PHOSPHORODICHLORIDITE", "inchikey": "HCSDJECSMANTCX-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3Cl2OP/c1-4-5(2)3/h1H3", "smiles": "COP(Cl)Cl"}, {"compound_id": 3197917, "pref_name": "(2A,4AA,8A)-HEXAHYDRO-1,1,5,5-TETRAMETHYL-2H-2,4A-METHANONAPHTHALEN-8(5H)-ONE", "inchikey": "VCOCESNMLNDPLX-BTXGZQJSSA-N", "inchi": "InChI=1/C15H24O/c1-13(2)7-6-11(16)12-14(3,4)10-5-8-15(12,13)9-10/h10,12H,5-9H2,1-4H3", "smiles": "CC1(C)[C@H]2CC[C@]3(C2)C1C(=O)CCC3(C)C"}, {"compound_id": 3199067, "pref_name": "9,10-ANTHRACENEDIONE, 1-[(4-METHYLPHENYL)AMINO]-", "inchikey": "LMJVMVCQHQVJDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO2/c1-13-9-11-14(12-10-13)22-18-8-4-7-17-19(18)21(24)16-6-3-2-5-15(16)20(17)23/h2-12,22H,1H3", "smiles": "Cc1ccc(Nc2cccc3c2C(=O)c2c(cccc2)C3=O)cc1"}, {"compound_id": 3445524, "pref_name": "5-(P-FLUOROBENZAMIDO)-2-PHENYLBENZOXAZOLE", "inchikey": "AZCHGUYGRTVTGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13FN2O2/c21-15-8-6-13(7-9-15)19(24)22-16-10-11-18-17(12-16)23-20(25-18)14-4-2-1-3-5-14/h1-12H,(H,22,24)", "smiles": "Fc1ccc(cc1)C(=O)Nc2ccc3oc(nc3c2)c4ccccc4"}, {"compound_id": 3255411, "pref_name": "4-CHLORO-4'-HYDROXYBUTYROPHENONE", "inchikey": "HZCPODPQEZHXHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO2/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6,12H,1-2,7H2", "smiles": "Oc1ccc(cc1)C(=O)CCCCl"}, {"compound_id": 3215734, "pref_name": "ABBOTT 19957", "inchikey": "PTEUWWFEEPASRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N2O4/c1-3-6-12(2,7-17-10(13)15)8-18-11(16)14-9-4-5-9/h9H,3-8H2,1-2H3,(H2,13,15)(H,14,16)", "smiles": "CCCC(C)(COC(N)=O)COC(=O)NC1CC1"}, {"compound_id": 3232372, "pref_name": "3-(DIMETHYLPHOSPHONO)-N-METHYLOLPROPIONAMIDE", "inchikey": "MCONGYNHPPCHSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14NO5P/c1-11-13(10,12-2)4-3-6(9)7-5-8/h8H,3-5H2,1-2H3,(H,7,9)", "smiles": "COP(=O)(CCC(=O)NCO)OC"}, {"compound_id": 3236787, "pref_name": "9-\u00df-D-ARABINOFURANOSYL-1,9-DIHYDRO-6H-PURINE-6-THIONE", "inchikey": "NKGPJODWTZCHGF-UHTZMRCNSA-N", "inchi": "InChI=1/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)", "smiles": "OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n2cnc3C(=S)NC=Nc23"}, {"compound_id": 3202759, "pref_name": "18-PENTATRIACONTANONE", "inchikey": "DMCJFWXGXUEHFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H70O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 2125183, "pref_name": "ROPINIROLE HYDROCHLORIDE", "inchikey": "XDXHAEQXIBQUEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O.ClH/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1H", "smiles": "CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl"}, {"compound_id": 3459408, "pref_name": "2-METHYL-N6-(4-(2-METHYLQUINOLIN-6-YLAMINO)-6-(METHYLTHIO)-1,3,5-TRIAZIN-2-YL)QUINOLINE-4,6-DIAMINE", "inchikey": "HUOXHERBOCAKOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N8S/c1-13-4-5-15-11-16(6-8-20(15)26-13)28-22-30-23(32-24(31-22)33-3)29-17-7-9-21-18(12-17)19(25)10-14(2)27-21/h4-12H,1-3H3,(H2,25,27)(H2,28,29,30,31,32)", "smiles": "CSc1nc(Nc2ccc3nc(C)ccc3c2)nc(Nc4ccc5nc(C)cc(N)c5c4)n1"}, {"compound_id": 3433701, "pref_name": "N-(1-(1-BENZOYL-2-TERT-BUTYL-2-(4-CHLOROBENZOYL)HYDRAZINYLTHIO)-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "RYHZLYCJLZPTBL-ZXPTYKNPSA-N", "inchi": "InChI=1S/C27H27Cl2N7O4S/c1-27(2,3)34(24(37)21-10-12-22(28)13-11-21)35(25(38)20-7-5-4-6-8-20)41-33-16-15-32(26(33)31-36(39)40)18-19-9-14-23(29)30-17-19/h4-14,17H,15-16,18H2,1-3H3/b31-26-", "smiles": "CC(C)(C)N(N(SN1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-])C(=O)c3ccccc3)C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3455312, "pref_name": "2-CHLORO-N-HEXYL-N-(1-(4-METHOXYPHENYL)VINYL)ACETAMIDE", "inchikey": "NJLBDMPGWDIXBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClNO2/c1-4-5-6-7-12-19(17(20)13-18)14(2)15-8-10-16(21-3)11-9-15/h8-11H,2,4-7,12-13H2,1,3H3", "smiles": "CCCCCCN(C(=O)CCl)C(=C)c1ccc(OC)cc1"}, {"compound_id": 2320993, "pref_name": "TRELANSERIN", "inchikey": "JDLYOFUDIKMYBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24FN5O2S/c25-17-1-2-18-16(13-23(32)30(15-22(26)31)20(18)14-17)4-7-28-8-10-29(11-9-28)24-19-5-12-33-21(19)3-6-27-24/h1-3,5-6,12-14H,4,7-11,15H2,(H2,26,31)", "smiles": "NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21"}, {"compound_id": 3240873, "pref_name": "TERT-BUTYL ETHYL 4-BUTYL-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "PRGMGHRCXVBSGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H31NO4/c1-8-10-11-14-15(17(21)23-9-2)12(3)20-13(4)16(14)18(22)24-19(5,6)7/h14,20H,8-11H2,1-7H3", "smiles": "O=C(OCC)C1=C(NC(=C(C(=O)OC(C)(C)C)C1CCCC)C)C"}, {"compound_id": 3213310, "pref_name": "2-TERT-BUTYL-4-METHYLCYCLOHEXAN-1-ONE", "inchikey": "JYQXSLRPPWZDEB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h8-9H,5-7H2,1-4H3", "smiles": "O=C1CCC(C)CC1C(C)(C)C"}, {"compound_id": 3198186, "pref_name": "C7-SPC", "inchikey": "OGZPAXOHMKETJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5S/c1-10(4-2-3-5-13(14)15)11-6-8-12(9-7-11)19(16,17)18/h6-10H,2-5H2,1H3,(H,14,15)(H,16,17,18)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCCC(=O)O)C"}, {"compound_id": 3262486, "pref_name": "PROPANE, 1-IODO-2,2-DIMETHYL-", "inchikey": "CJTZXIJETZZARD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11I/c1-5(2,3)4-6/h4H2,1-3H3", "smiles": "CC(C)(C)CI"}, {"compound_id": 3197694, "pref_name": "4-((2-AMINOETHOXY)ETHYL)MORPHOLINE", "inchikey": "XXNWGSSVJMXOTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2O2/c9-1-5-11-6-2-10-3-7-12-8-4-10/h1-9H2", "smiles": "NCCOCCN1CCOCC1"}, {"compound_id": 3220146, "pref_name": "1-AMINOFLUORENE", "inchikey": "CYSPWCARDHRYJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8,14H2", "smiles": "Nc1cccc2c1Cc3ccccc23"}, {"compound_id": 3259132, "pref_name": "2-BUTYL-5-CHLOROIMIDAZOLE-4-CARBALDEHYDE", "inchikey": "JLVIHQCWASNXCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h5H,2-4H2,1H3,(H,10,11)", "smiles": "CCCCc1nc(C=O)c(Cl)[nH]1"}, {"compound_id": 3441273, "pref_name": "2-(4-CHLORO-2-FLUORO-5-METHOXYPHENYL)HEXAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "PPDJNYAZNSWLAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClFNO3/c1-21-13-7-12(11(17)6-10(13)16)18-14(19)8-4-2-3-5-9(8)15(18)20/h6-9H,2-5H2,1H3", "smiles": "COc1cc(N2C(=O)C3CCCCC3C2=O)c(F)cc1Cl"}, {"compound_id": 3238534, "pref_name": "(E)-2,5,5-TRIMETHYLHEPTA-3,6-DIEN-2-OL", "inchikey": "CSMMFGCGBLZIJE-BQYQJAHWSA-N", "inchi": "InChI=1/C10H18O/c1-6-9(2,3)7-8-10(4,5)11/h6-8,11H,1H2,2-5H3", "smiles": "OC(C=CC(C=C)(C)C)(C)C"}, {"compound_id": 3234491, "pref_name": "4-METHYL-2-PENTENE", "inchikey": "LGAQJENWWYGFSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12/c1-4-5-6(2)3/h4-6H,1-3H3/b5-4-", "smiles": "C/C=CC(C)C"}, {"compound_id": 3210907, "pref_name": "MUSCARINE", "inchikey": "UQOFGTXDASPNLL-XHNCKOQMSA-N", "inchi": "InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8?,9+/m0/s1", "smiles": "C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O"}, {"compound_id": 3451324, "pref_name": "3-ACETYL-5-[4-(2,5-DIMETHYLPYRROL-1-YL)PHENYL]-2-(2,6-DICHLORO PHENYL)-2,3-DIHYDRO-1,3,4-OXADIAZOLE", "inchikey": "RUABXKFVAWUZBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19Cl2N3O2/c1-13-7-8-14(2)26(13)17-11-9-16(10-12-17)21-25-27(15(3)28)22(29-21)20-18(23)5-4-6-19(20)24/h4-12,22H,1-3H3", "smiles": "CC(=O)N1N=C(OC1c2c(Cl)cccc2Cl)c3ccc(cc3)n4c(C)ccc4C"}, {"compound_id": 3207331, "pref_name": "2-PENTANONE, 4-METHOXY-4-METHYL-, (1,1-DIMETHYLETHYL)HYDRAZONE", "inchikey": "KRDQQXKTOUOFLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24N2O/c1-9(8-11(5,6)14-7)12-13-10(2,3)4/h13H,8H2,1-7H3/b12-9+", "smiles": "COC(C)(C)C/C(=N/NC(C)(C)C)/C"}, {"compound_id": 3213916, "pref_name": "GLYCERYL CAPRATE", "inchikey": "LKUNXBRZDFMZOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14/h12,14-15H,2-11H2,1H3", "smiles": "CCCCCCCCCC(=O)OCC(O)CO"}, {"compound_id": 2128237, "pref_name": "SODIUM PHENYLACETATE", "inchikey": "HZOREEUASZHZBI-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H8O2.Na/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1", "smiles": "O=C([O-])Cc1ccccc1.[Na+]"}, {"compound_id": 3444358, "pref_name": "(E)-1-(4-FLUOROPHENYL)-2-(2-FLUOROPHENYL)-ETHENE", "inchikey": "KODNEMWTMWYIPG-VMPITWQZSA-N", "inchi": "InChI=1S/C14H10F2/c15-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)16/h1-10H/b8-5+", "smiles": "Fc1ccc(\\C=C\\c2ccccc2F)cc1"}, {"compound_id": 3216745, "pref_name": "1-ETHENYL-3-METHYLIMIDAZOL-3-IUM", "inchikey": "VPNMTSAIINVZTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N2/c1-3-8-5-4-7(2)6-8/h3-6H,1H2,2H3/q+1", "smiles": "C[n+]1ccn(C=C)c1"}, {"compound_id": 3261084, "pref_name": "ISOBUTYL (E)-HEX-2-ENOATE", "inchikey": "OBQBHLUEVSMCJS-VOTSOKGWSA-N", "inchi": "InChI=1S/C10H18O2/c1-4-5-6-7-10(11)12-8-9(2)3/h6-7,9H,4-5,8H2,1-3H3/b7-6+", "smiles": "CCC/C=C/C(=O)OCC(C)C"}, {"compound_id": 3224610, "pref_name": "POTASSIUM 2-[ETHYL[3-METHYL-4-[(6-METHYL-2-BENZOTHIAZOLYL)AZO]PHENYL]AMINO]ETHANESULPHONATE", "inchikey": "NMWCZTXOMWLBFU-UHFFFAOYSA-M", "inchi": "InChI=1/C19H22N4O3S2.K/c1-4-23(9-10-28(24,25)26)15-6-8-16(14(3)12-15)21-22-19-20-17-7-5-13(2)11-18(17)27-19;/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,25,26);/q;+1/p-1", "smiles": "[K+].O=S(=O)([O-])CCN(C1=CC=C(N=NC2=NC=3C=CC(=CC3S2)C)C(=C1)C)CC"}, {"compound_id": 3431659, "pref_name": "4,4'-DIISOTHIOCYANATOSTILBENE-2,2'-DISULFONIC ACID", "inchikey": "YSCNMFDFYJUPEF-OWOJBTEDSA-N", "inchi": "InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+", "smiles": "OS(=O)(=O)c1cc(ccc1\\C=C\\c2ccc(cc2S(=O)(=O)O)N=C=S)N=C=S"}, {"compound_id": 3246567, "pref_name": "4,4'-PROPANE-2,2-DIYLBIS(2,6-DIMETHYLPHENOL)", "inchikey": "ODJUOZPKKHIEOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O2/c1-11-7-15(8-12(2)17(11)20)19(5,6)16-9-13(3)18(21)14(4)10-16/h7-10,20-21H,1-6H3", "smiles": "Cc1cc(cc(C)c1O)C(C)(C)c1cc(C)c(O)c(C)c1"}, {"compound_id": 3440502, "pref_name": "(R)-(4-CHLOROPHENYL)(PHENYL)METHANOL", "inchikey": "AJYOOHCNOXWTKJ-CYBMUJFWSA-N", "inchi": "InChI=1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H/t13-/m1/s1", "smiles": "O[C@H](c1ccccc1)c2ccc(Cl)cc2"}, {"compound_id": 3201250, "pref_name": "TAUROURSODEOXYCHOLIC ACID", "inchikey": "BHTRKEVKTKCXOH-LBSADWJPSA-N", "inchi": "InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1", "smiles": "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3255302, "pref_name": "BIS(2-ETHYLHEXYL) GLUTARATE", "inchikey": "ABXLQQAKBRIHIT-UHFFFAOYSA-N", "inchi": "InChI=1/C21H40O4/c1-5-9-12-18(7-3)16-24-20(22)14-11-15-21(23)25-17-19(8-4)13-10-6-2/h18-19H,5-17H2,1-4H3", "smiles": "O=C(OCC(CC)CCCC)CCCC(=O)OCC(CC)CCCC"}, {"compound_id": 3215346, "pref_name": "2(1H)-QUINOLINONE", "inchikey": "LISFMEBWQUVKPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)", "smiles": "O=c1[nH]c2c(cccc2)cc1"}, {"compound_id": 3235567, "pref_name": "7,9-DIHYDRO-7,9-DIMETHYL-1H-PURINE-2,6,8(3H)-TRIONE", "inchikey": "ZWFQLYWQCGUUNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O3/c1-10-3-4(11(2)7(10)14)8-6(13)9-5(3)12/h1-2H3,(H2,8,9,12,13)", "smiles": "Cn1c(=O)n(C)c2c1[nH]c(=O)[nH]c2=O"}, {"compound_id": 3430737, "pref_name": "1-(4-FLUOROPHENYL)-6-NITRO-4-OXO-7-(1,4-DIOXA-8-AZASPIRO[4.5]DECAN-8-YL)-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "JKDVURLMKJBJII-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20FN3O7/c24-14-1-3-15(4-2-14)26-13-17(22(29)30)21(28)16-11-20(27(31)32)19(12-18(16)26)25-7-5-23(6-8-25)33-9-10-34-23/h1-4,11-13H,5-10H2,(H,29,30)", "smiles": "OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCC5(CC4)OCCO5)c(cc3C1=O)[N+](=O)[O-]"}, {"compound_id": 3247523, "pref_name": "2-HYDROXY-4-(OCTADECYLOXY)BENZOPHENONE", "inchikey": "POLSVAXEEHDBMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-34-28-23-24-29(30(32)26-28)31(33)27-21-18-17-19-22-27/h17-19,21-24,26,32H,2-16,20,25H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1"}, {"compound_id": 3237354, "pref_name": "ETHANOL, 2-CHLORO-, PHOSPHITE (2:1)", "inchikey": "GGCXLVWDCPTFMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9Cl2O3P/c5-1-3-8-10(7)9-4-2-6/h7H,1-4H2", "smiles": "OP(OCCCl)OCCCl"}, {"compound_id": 3216823, "pref_name": "2,2-DIMETHYLPENTYL METHACRYLATE", "inchikey": "YFDAAPDBSTZCJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-6-7-11(4,5)8-13-10(12)9(2)3/h2,6-8H2,1,3-5H3", "smiles": "CCCC(C)(C)COC(=O)C(=C)C"}, {"compound_id": 3440206, "pref_name": "2-[2-(1H-BENZOIMIDAZOL-2-YLSULFANYLMETHYL)-PHENYL]-3-METHOXYACRYLICACID METHYL ESTER", "inchikey": "MCBJQZHKXGIAMY-RVDMUPIBSA-N", "inchi": "InChI=1S/C19H18N2O3S/c1-23-11-15(18(22)24-2)14-8-4-3-7-13(14)12-25-19-20-16-9-5-6-10-17(16)21-19/h3-11H,12H2,1-2H3,(H,20,21)/b15-11+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CSc2nc3ccccc3[nH]2"}, {"compound_id": 3222275, "pref_name": "METHYL PROPYL TETRASULFIDE", "inchikey": "QQHQQGRHGUQYLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10S4/c1-3-4-6-8-7-5-2/h3-4H2,1-2H3", "smiles": "CCCSSSSC"}, {"compound_id": 3444220, "pref_name": "(S)-TERT-BUTYL 4-METHYL-1-OXO-1-(THIAZOL-2-YLAMINO)PENTAN-2-YLCARBAMATE", "inchikey": "CSPYWOUWAIPFNQ-JTQLQIEISA-N", "inchi": "InChI=1S/C14H23N3O3S/c1-9(2)8-10(16-13(19)20-14(3,4)5)11(18)17-12-15-6-7-21-12/h6-7,9-10H,8H2,1-5H3,(H,16,19)(H,15,17,18)/t10-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nccs1"}, {"compound_id": 3257950, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 1-METHYLETHYL ESTER", "inchikey": "PZQSQRCNMZGWFT-QXMHVHEDSA-N", "inchi": "InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OC(C)C"}, {"compound_id": 3197011, "pref_name": "FLUPREDNIDENE", "inchikey": "YVHXHNGGPURVOS-HAFRAUPKSA-N", "inchi": "InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17?,19-,20-,21-,22-/m0/s1", "smiles": "C[C@]12CC(O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC(=C)[C@]2(O)C(=O)CO"}, {"compound_id": 3241124, "pref_name": "1,2-CYCLOHEXANEDICARBOXYLIC ACID, CALCIUM SALT", "inchikey": "XXHCQZDUJDEPSX-KNCHESJLSA-L", "inchi": "InChI=1S/C8H12O4.Ca/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h5-6H,1-4H2,(H,9,10)(H,11,12);/q;+2/p-2/t5-,6+;", "smiles": "[Ca++].[O-]C(=O)[C@H]1CCCC[C@H]1C([O-])=O"}, {"compound_id": 3208062, "pref_name": "OCTADECYL HYDROGEN PHTHALATE", "inchikey": "GXXNMQBOGJLFAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-26(29)24-21-18-17-20-23(24)25(27)28/h17-18,20-21H,2-16,19,22H2,1H3,(H,27,28)", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3449146, "pref_name": "2-ALLYL-4-(ISOPENTYLOXY)PHENOL", "inchikey": "LGJBCKBJRGCJNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-5-12-10-13(6-7-14(12)15)16-9-8-11(2)3/h4,6-7,10-11,15H,1,5,8-9H2,2-3H3", "smiles": "CC(C)CCOc1ccc(O)c(CC=C)c1"}, {"compound_id": 3196268, "pref_name": "2-{(CARBOXYACETYL)[(2RS)-1-METHOXY-1-OXO-2-PROPANYL]AMINO}-3-METHYLBENZOIC ACID", "inchikey": "LOLLBQOBGKUVRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO7/c1-8-5-4-6-10(14(20)21)13(8)16(9(2)15(22)23-3)11(17)7-12(18)19/h4-6,9H,7H2,1-3H3,(H,18,19)(H,20,21)", "smiles": "COC(=O)C(C)N(C(=O)CC(O)=O)c1c(C)cccc1C(O)=O"}, {"compound_id": 3457499, "pref_name": "5,7-DIHYDROXY-2-(2,3,4,5-TETRAMETHOXYPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "ZYVBPTWKKGRSOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O8/c1-23-15-7-10(17(24-2)19(26-4)18(15)25-3)13-8-12(22)16-11(21)5-9(20)6-14(16)27-13/h5-8,20-21H,1-4H3", "smiles": "COc1cc(C2=CC(=O)c3c(O)cc(O)cc3O2)c(OC)c(OC)c1OC"}, {"compound_id": 3205408, "pref_name": "DIPROPALIN", "inchikey": "UDVZOMAEGATTSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O4/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(3)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3", "smiles": "CCCN(CCC)c1c(cc(C)cc1[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3451940, "pref_name": "1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-7-[4-(4-NITROBENZYL)PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "NSNYZRFAOKNBKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23FN4O5/c25-20-11-18-21(28(16-5-6-16)14-19(23(18)30)24(31)32)12-22(20)27-9-7-26(8-10-27)13-15-1-3-17(4-2-15)29(33)34/h1-4,11-12,14,16H,5-10,13H2,(H,31,32)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(N4CCN(Cc5ccc(cc5)[N+](=O)[O-])CC4)c(F)cc3C1=O"}, {"compound_id": 3433860, "pref_name": "1-ACRYLOYL-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "IIRGNZTYLRWCIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O2/c1-4-12(16)15-11-8-6-5-7-10(11)14(9(2)3)13(15)17/h4-8H,1-2H2,3H3", "smiles": "CC(=C)N1C(=O)N(C(=O)C=C)c2ccccc12"}, {"compound_id": 3460185, "pref_name": "2-(4-(2,4-DIPHENYL-1H-IMIDAZOL-5-YL)PHENOXY)-N,N-DIMETHYLETHANAMINE", "inchikey": "BZKKWYCBZQGKSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N3O/c1-28(2)17-18-29-22-15-13-20(14-16-22)24-23(19-9-5-3-6-10-19)26-25(27-24)21-11-7-4-8-12-21/h3-16H,17-18H2,1-2H3,(H,26,27)", "smiles": "CN(C)CCOc1ccc(cc1)c2nc([nH]c2c3ccccc3)c4ccccc4"}, {"compound_id": 3226945, "pref_name": "1,12-DODECANEDIYL BISMETHACRYLATE", "inchikey": "HYQASEVIBPSPMK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H34O4/c1-17(2)19(21)23-15-13-11-9-7-5-6-8-10-12-14-16-24-20(22)18(3)4/h1,3,5-16H2,2,4H3", "smiles": "O=C(OCCCCCCCCCCCCOC(=O)C(=C)C)C(=C)C"}, {"compound_id": 3248956, "pref_name": "2-CHLORO-4-METHYLTHIAZOLE", "inchikey": "SYDUUJIIXIOTQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4ClNS/c1-3-2-7-4(5)6-3/h2H,1H3", "smiles": "Cc1csc(Cl)n1"}, {"compound_id": 3230772, "pref_name": "PHENOL, PENTAMETHYL-", "inchikey": "WALBTDFSFTVXII-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-6-7(2)9(4)11(12)10(5)8(6)3/h12H,1-5H3", "smiles": "Cc1c(C)c(C)c(O)c(C)c1C"}, {"compound_id": 3239176, "pref_name": "2-METHYL-6-METHYLENE-7-OCTEN-4-OL (IPSENOL)", "inchikey": "RHAXCOKCIAVHPB-JTQLQIEISA-N", "inchi": "InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8,10-11H,1,4,6-7H2,2-3H3/t10-/m0/s1", "smiles": "CC(C)C[C@H](O)CC(=C)C=C"}, {"compound_id": 3193552, "pref_name": "(5A,9A,11S*)-[2-CHLORO-5,6,9,10-TETRAHYDRO-5,9-METHANOBENZOCYCLOOCTEN-11-YL]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "YEONOFNETLNQQX-KMUNFCNLSA-N", "inchi": "InChI=1S/C15H18ClN/c1-17(2)15-10-4-3-5-14(15)13-7-6-12(16)9-11(13)8-10/h3-4,6-7,9-10,14-15H,5,8H2,1-2H3/t10-,14-,15+/m1/s1", "smiles": "[Cl].CN(C)[C@H]1[C@H]2Cc3cc(Cl)ccc3[C@H]1CC=C2"}, {"compound_id": 3210365, "pref_name": "4-FLUOROPHENYL 2-THIENYL KETONE", "inchikey": "NLTRJPXIYKYMKT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H7FOS/c12-9-5-3-8(4-6-9)11(13)10-2-1-7-14-10/h1-7H", "smiles": "O=C(C=1SC=CC1)C2=CC=C(F)C=C2"}, {"compound_id": 3443396, "pref_name": "7,7-DIMETHYL-4-(6-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-1-PHENYL-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "GRTCUTAZYYYZME-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N3O2S/c1-15-9-10-19-16(11-15)12-18(24(31)27-19)23-22-20(13-26(2,3)14-21(22)30)29(25(32)28-23)17-7-5-4-6-8-17/h4-12,23H,13-14H2,1-3H3,(H,27,31)(H,28,32)", "smiles": "Cc1ccc2NC(=O)C(=Cc2c1)C3NC(=S)N(C4=C3C(=O)CC(C)(C)C4)c5ccccc5"}, {"compound_id": 3240340, "pref_name": "BENZENEACETIC ACID, 3,4-DIMETHOXY-, METHYL ESTER", "inchikey": "DILOFCBIBDMHAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-13-9-5-4-8(6-10(9)14-2)7-11(12)15-3/h4-6H,7H2,1-3H3", "smiles": "COC(=O)Cc1cc(OC)c(OC)cc1"}, {"compound_id": 3209244, "pref_name": "A,2-DIMETHYL-5-(1-METHYLVINYL)CYCLOHEX-2-EN-1-ACETALDEHYDE", "inchikey": "PBEWYCCRRKCGGW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-9(2)12-6-5-10(3)13(7-12)11(4)8-14/h5,8,11-13H,1,6-7H2,2-4H3", "smiles": "O=CC(C)C1C(=CCC(C(=C)C)C1)C"}, {"compound_id": 3237400, "pref_name": "7,12-DIOXASPIRO[5.6]DODECANE", "inchikey": "GGKFOZUGYBUSAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-6-10(7-3-1)11-8-4-5-9-12-10/h1-9H2", "smiles": "C1CCC2(CC1)OCCCCO2"}, {"compound_id": 3212883, "pref_name": "REBECCAMYCIN", "inchikey": "QEHOIJJIZXRMAN-QZQSLCQPSA-N", "inchi": "InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1", "smiles": "CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)n2c3c(cccc3Cl)c4c2c5c(c6cccc(c6[nH]5)Cl)c7c4C(=O)NC7=O)CO"}, {"compound_id": 3256857, "pref_name": "1-PROPANOL, 3-IODO-", "inchikey": "CQVWOJSAGPFDQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7IO/c4-2-1-3-5/h5H,1-3H2", "smiles": "OCCCI"}, {"compound_id": 3439317, "pref_name": "1-(2-(2-BROMO-4-NITROPHENYL)-7-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-N,N-DIMETHYLMETHANAMINE", "inchikey": "DNRITUKZKCLYSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17BrN4O2/c1-11-6-7-21-15(10-20(2)3)17(19-16(21)8-11)13-5-4-12(22(23)24)9-14(13)18/h4-9H,10H2,1-3H3", "smiles": "CN(C)Cc1c(nc2cc(C)ccn12)c3ccc(cc3Br)[N+](=O)[O-]"}, {"compound_id": 3431083, "pref_name": "4-(6-(CYCLOHEXYLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE", "inchikey": "DJWHAISGEPYECC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N5/c20-12-14-6-8-15(9-7-14)17-13-21-19-11-10-18(23-24(17)19)22-16-4-2-1-3-5-16/h6-11,13,16H,1-5H2,(H,22,23)", "smiles": "N#Cc1ccc(cc1)c2cnc3ccc(NC4CCCCC4)nn23"}, {"compound_id": 3453882, "pref_name": "1,2-DIBENZYL-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "GZCLFUVEPMHXMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c1-3-7-15(8-4-1)13-17-18-11-12-19(17)14-16-9-5-2-6-10-16/h1-10H,11-14H2", "smiles": "C(N1CCN=C1Cc2ccccc2)c3ccccc3"}, {"compound_id": 3203601, "pref_name": "N-[14-METHYL-3,6,9,12-TETRAKIS(2-METHYLALLYL)-3,6,9,12-TETRAAZAPENTADEC-14-EN-1-YL]NONAN-1-AMIDE", "inchikey": "QZLFJNMNTNWCEG-UHFFFAOYSA-N", "inchi": "InChI=1/C37H69N5O/c1-12-13-14-15-16-17-18-37(43)38-19-20-39(27-32(2)3)21-22-40(28-33(4)5)23-24-41(29-34(6)7)25-26-42(30-35(8)9)31-36(10)11/h2,4,6,8,10,12-31H2,1,3,5,7,9,11H3,(H,38,43)", "smiles": "O=C(NCCN(CC(=C)C)CCN(CC(=C)C)CCN(CC(=C)C)CCN(CC(=C)C)CC(=C)C)CCCCCCCC"}, {"compound_id": 3243806, "pref_name": "4-ISOPROPYLPYRIDINE", "inchikey": "FRGXNJWEDDQLFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-7(2)8-3-5-9-6-4-8/h3-7H,1-2H3", "smiles": "CC(C)c1ccncc1"}, {"compound_id": 3443882, "pref_name": "4-(2-CHLOROPHENYL)-1,2-DIHYDRO-6-(4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-2-OXOPYRIDINE-3-CARBONITRILE", "inchikey": "SHNWKEBUQSOANN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN2O2/c1-12(2)15-9-16(13(3)8-21(15)26)20-10-17(18(11-24)22(27)25-20)14-6-4-5-7-19(14)23/h4-10,12,26H,1-3H3,(H,25,27)", "smiles": "CC(C)c1cc(C2=CC(=C(C#N)C(=O)N2)c3ccccc3Cl)c(C)cc1O"}, {"compound_id": 3433009, "pref_name": "ENDO-(5S,6S,7R)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-6,8-DINITRO-5,7-DI(THIOPHEN-2-YL)-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "QLQRDOXEVOYNNK-AHKAMDFCSA-N", "inchi": "InChI=1S/C30H26Cl2N8O4S2/c31-23-7-5-19(15-34-23)17-36-11-12-38-27(22-4-2-14-46-22)30(40(43)44,25(21-3-1-13-45-21)26(28(36)38)39(41)42)29-33-9-10-37(29)18-20-6-8-24(32)35-16-20/h1-8,13-16,25,27H,9-12,17-18H2/t25-,27-,30+/m1/s1", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c4cccs4)[C@@]([C@@H]1c5cccs5)(C6=NCCN6Cc7ccc(Cl)nc7)[N+](=O)[O-]"}, {"compound_id": 3225584, "pref_name": "3-(CYCLOHEXYLMETHYL)-7-(HYDROXYMETHYL)-1,8-DIMETHYLPURINE-2,6-DIONE", "inchikey": "GGSFCOBRZLNYNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4O3/c1-10-16-13-12(19(10)9-20)14(21)17(2)15(22)18(13)8-11-6-4-3-5-7-11/h11,20H,3-9H2,1-2H3", "smiles": "Cc1nc2c(c(=O)n(C)c(=O)n2CC2CCCCC2)n1CO"}, {"compound_id": 3235623, "pref_name": "STACHYBOCIN B", "inchikey": "ZRTGPZGAMCJZNA-CRDDFVEESA-N", "inchi": "InChI=1S/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-35(55)19-28-32(41(30)64-51)24-53(44(28)60)18-10-9-11-34(46(62)63)54-25-33-29(45(54)61)20-36(56)31-22-52(65-42(31)33)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)/t26-,27-,34+,37-,38?,39?,40-,43-,49+,50+,51-,52-/m1/s1", "smiles": "C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C"}, {"compound_id": 3242092, "pref_name": "SAICAR", "inchikey": "NAQGHJTUZRHGAC-ZZZDFHIKSA-N", "inchi": "InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1", "smiles": "[H][C@@](CC(O)=O)(N=C(O)C1=C(N)N(C=N1)[C@]1([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@@]1([H])O)C(O)=O;Nc1n(cnc1C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O"}, {"compound_id": 3428127, "pref_name": "DECANOIC ACID", "inchikey": "GHVNFZFCNZKVNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)", "smiles": "CCCCCCCCCC(=O)O"}, {"compound_id": 3235190, "pref_name": "CEFETECOL", "inchikey": "ILZCDOYRDFDUPN-NKBFHHLISA-N", "inchi": "InChI=1S/C20H17N5O9S2/c21-20-22-8(6-36-20)12(24-34-14(19(32)33)7-1-2-10(26)11(27)5-7)15(28)23-13-16(29)25-9(18(30)31)3-4-35-17(13)25/h1-3,5-6,13-14,17,26-27H,4H2,(H2,21,22)(H,23,28)(H,30,31)(H,32,33)/b24-12-/t13-,14?,17-/m1/s1", "smiles": "c1cc(c(cc1C(C(=O)O)O/N=C(/c2csc(n2)N)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=CCS4)C(=O)O)O)O"}, {"compound_id": 3449722, "pref_name": "(E)-METHYL 2-(2-((1-(2,4-DICHLORO-5-(PHENYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "SWZTWWQSHWPXNE-BGABXYSRSA-N", "inchi": "InChI=1S/C26H23Cl2N5O6S/c1-16-29-33(23-14-22(20(27)13-21(23)28)31-40(36,37)18-10-5-4-6-11-18)26(35)32(16)15-17-9-7-8-12-19(17)24(30-39-3)25(34)38-2/h4-14,31H,15H2,1-3H3/b30-24+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)c4ccccc4)c(Cl)cc3Cl)C"}, {"compound_id": 3443515, "pref_name": "4-METHYL-1,3-DIOXO-2-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLINE-8-SULFONAMIDE", "inchikey": "ZQDJIVSWEZLYGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O4S/c1-8-15-16(12-7-11(28(20,26)27)5-6-13(12)21-8)19(25)17(18(15)24)14-9(2)22-23(4)10(14)3/h5-7,17H,1-4H3,(H2,20,26,27)", "smiles": "Cc1nc2ccc(cc2c3C(=O)C(C(=O)c13)c4c(C)nn(C)c4C)S(=O)(=O)N"}, {"compound_id": 3435670, "pref_name": "9,10-DIHYDRO-7-(3-METHYLPHENYL)-7H,11HBENZOPYRANO[3,2-C]CHROMENE-6,8-DIONE", "inchikey": "WWNPPGQOMQHJMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18O4/c1-13-6-4-7-14(12-13)19-20-16(24)9-5-11-18(20)26-22-15-8-2-3-10-17(15)27-23(25)21(19)22/h2-4,6-8,10,12,19H,5,9,11H2,1H3", "smiles": "Cc1cccc(c1)C2C3=C(CCCC3=O)OC4=C2C(=O)Oc5ccccc45"}, {"compound_id": 2126452, "pref_name": "DEXTOFISOPAM", "inchikey": "RUJBDQSFYCKFAA-HNNXBMFYSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3/t15-/m0/s1", "smiles": "CC[C@H]1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21"}, {"compound_id": 3435437, "pref_name": "N-(4-BROMO-2-(2-((6-CHLOROPYRIDIN-3-YL)METHYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)-3-CHLORO-2,2-DIMETHYLPROPANAMIDE", "inchikey": "CSAWBBTUTLVMTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21BrCl2N4O2/c1-11-6-13(20)7-14(16(11)25-18(28)19(2,3)10-21)17(27)26-24-9-12-4-5-15(22)23-8-12/h4-8,24H,9-10H2,1-3H3,(H,25,28)(H,26,27)", "smiles": "Cc1cc(Br)cc(C(=O)NNCc2ccc(Cl)nc2)c1NC(=O)C(C)(C)CCl"}, {"compound_id": 3252414, "pref_name": "BUTACHLOR", "inchikey": "HKPHPIREJKHECO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3", "smiles": "CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC"}, {"compound_id": 3434649, "pref_name": "N'-TERT-BUTYL-2,2,4-TRIMETHYL-N'-(3-NITROBENZOYL)-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "NDYVGNPCBKEDMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O5/c1-14-17(10-11-19-18(14)13-23(5,6)31-19)20(27)24-25(22(2,3)4)21(28)15-8-7-9-16(12-15)26(29)30/h7-12H,13H2,1-6H3,(H,24,27)", "smiles": "Cc1c2CC(C)(C)Oc2ccc1C(=O)NN(C(=O)c3cccc(c3)[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 3426764, "pref_name": "QUINIZARIN", "inchikey": "GUEIZVNYDFNHJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H", "smiles": "Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3200291, "pref_name": "DISODIUM 1-AMINO-4-[[4-[[[(2,3-DICHLORO-6-QUINOXALINYL)CARBONYL]METHYLAMINO]METHYL]-2-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "IBADSEDLTLTLAF-UHFFFAOYSA-L", "inchi": "InChI=1/C31H21Cl2N5O9S2.2Na/c32-30-31(33)38-20-10-15(6-8-18(20)37-30)22(39)13-35-12-14-5-7-19(23(9-14)48(42,43)44)36-21-11-24(49(45,46)47)27(34)26-25(21)28(40)16-3-1-2-4-17(16)29(26)41;;/h1-11,35-36H,12-13,34H2,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(C=C4S(=O)(=O)[O-])CNCC(=O)C=5C=CC6=NC(Cl)=C(Cl)N=C6C5)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3428297, "pref_name": "2-(4-(METHYLTHIO)BENZYL)NAPHTHALEN-1-OL ", "inchikey": "HKPPQEBAMBNZNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16OS/c1-20-16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-11,19H,12H2,1H3", "smiles": "CSc1ccc(Cc2ccc3ccccc3c2O)cc1"}, {"compound_id": 3223830, "pref_name": "2-CHLORO-6-FLUOROBENZOIC ACID", "inchikey": "XNTIGDVFBDJLTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4ClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)", "smiles": "O=C(O)C=1C(F)=CC=CC1Cl"}, {"compound_id": 3433754, "pref_name": "(Z)-N'-(1-(4-CYANOBENZYL)-2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZIDE", "inchikey": "APGCVOLOLWPUPF-DAFNUICNSA-N", "inchi": "InChI=1S/C23H16N4O2/c24-14-16-10-12-17(13-11-16)15-27-20-9-5-4-8-19(20)21(23(27)29)25-26-22(28)18-6-2-1-3-7-18/h1-13H,15H2,(H,26,28)/b25-21-", "smiles": "O=C(N\\N=C\\1/C(=O)N(Cc2ccc(cc2)C#N)c3ccccc13)c4ccccc4"}, {"compound_id": 3248895, "pref_name": "1H-IMIDAZOLE, 1,2-DIMETHYL-", "inchikey": "GIWQSPITLQVMSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3", "smiles": "Cc1nccn1C"}, {"compound_id": 3459770, "pref_name": "(1-PHENYL-3-(THIOPHEN-3-YL)-1H-PYRAZOL-4-YL)(4-(PYRIDIN-4-YL)PIPERAZIN-1-YL)METHANONE", "inchikey": "HDAMBTUCVCVEQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N5OS/c29-23(27-13-11-26(12-14-27)19-6-9-24-10-7-19)21-16-28(20-4-2-1-3-5-20)25-22(21)18-8-15-30-17-18/h1-10,15-17H,11-14H2", "smiles": "O=C(N1CCN(CC1)c2ccncc2)c3cn(nc3c4ccsc4)c5ccccc5"}, {"compound_id": 3251101, "pref_name": "5-VINYLOXAZOLIDINE-2-THIONE", "inchikey": "UZQVYLOFLQICCT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)", "smiles": "S=C1OC(C=C)CN1"}, {"compound_id": 3195515, "pref_name": "4,5-DIHYDRO-3-MERCAPTO-2-METHYLFURAN", "inchikey": "IHRSRTFITLMUQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8OS/c1-4-5(7)2-3-6-4/h7H,2-3H2,1H3", "smiles": "CC1=C(CCO1)S;CC([O-])=O.CC1=C(S)CCO1"}, {"compound_id": 3445550, "pref_name": "4-O-DEMETHYLEPIPODOPHYLLOTOXINYL-5'-BROMONICOTINATE", "inchikey": "FTJFOKINBUMOLH-YMACDFMISA-N", "inchi": "InChI=1S/C27H22BrNO9/c1-33-20-4-12(5-21(34-2)24(20)30)22-15-6-18-19(37-11-36-18)7-16(15)25(17-10-35-27(32)23(17)22)38-26(31)13-3-14(28)9-29-8-13/h3-9,17,22-23,25,30H,10-11H2,1-2H3/t17-,22+,23-,25+/m0/s1", "smiles": "COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)c4cncc(Br)c4)c5cc6OCOc6cc25"}, {"compound_id": 3222570, "pref_name": "1,2-DIMETHYL-3-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)PROPEN-1-YL ACETATE", "inchikey": "VZQBEMXDOBQTEV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h7-10H2,1-6H3", "smiles": "O=C(OC(=C(C)CC1=C(C)CCCC1(C)C)C)C"}, {"compound_id": 3215655, "pref_name": "DIBROMOMALONONITRILE", "inchikey": "LUNYYTDCIRGSDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Br2N2/c4-3(5,1-6)2-7", "smiles": "BrC(Br)(C#N)C#N"}, {"compound_id": 3443846, "pref_name": "3-(2'-CHLOROPHENYL)-1-[3-(4-METHOXYPHENYL)-3,4-DIHYDRO-2H-BENZO[E][1,3]OXAZINE-6-YL]-PROPENONE", "inchikey": "VYHAZWSBXKIDMS-WUXMJOGZSA-N", "inchi": "InChI=1S/C24H20ClNO3/c1-28-21-10-8-20(9-11-21)26-15-19-14-18(7-13-24(19)29-16-26)23(27)12-6-17-4-2-3-5-22(17)25/h2-14H,15-16H2,1H3/b12-6+", "smiles": "COc1ccc(cc1)N2COc3ccc(cc3C2)C(=O)\\C=C\\c4ccccc4Cl"}, {"compound_id": 3261916, "pref_name": "1-CHLORO-3-(2-METHYLPROPOXY)PROPAN-2-OL", "inchikey": "OYLSNRGLWVHWNI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15ClO2/c1-6(2)4-10-5-7(9)3-8/h6-7,9H,3-5H2,1-2H3", "smiles": "ClCC(O)COCC(C)C"}, {"compound_id": 2320312, "pref_name": "ETHION", "inchikey": "RIZMRRKBZQXFOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3", "smiles": "CCOP(=S)(OCC)SCSP(=S)(OCC)OCC"}, {"compound_id": 3259179, "pref_name": "PICLONIDINE", "inchikey": "NYQGJEQCYOJBPV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17Cl2N3O/c15-10-4-3-5-11(16)13(10)19(14-17-7-8-18-14)12-6-1-2-9-20-12/h3-5,12H,1-2,6-9H2,(H,17,18)", "smiles": "ClC1=CC=CC(Cl)=C1N(C2=NCCN2)C3OCCCC3"}, {"compound_id": 3446240, "pref_name": "3-PHENYL-2-(PIPERAZIN-1-YL)-7-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDINE", "inchikey": "FKZSJKOOEIJXNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N5/c1-3-7-18(8-4-1)20-17-19-9-10-21(27-13-5-2-6-14-27)25-22(19)26-23(20)28-15-11-24-12-16-28/h1,3-4,7-10,17,24H,2,5-6,11-16H2", "smiles": "C1CCN(CC1)c2ccc3cc(c4ccccc4)c(nc3n2)N5CCNCC5"}, {"compound_id": 3444632, "pref_name": "3,3'-(9,9'-(1,3-PHENYLENE)BIS(3,3,6,6-TETRAMETHYL-1,8-DIOXO-1,2,3,4,5,6,7,8-OCTAHYDROACRIDINE-10,9(9H)-DIYL))DIBENZONITRILE", "inchikey": "SOQMINUFLUYWAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H54N4O4/c1-51(2)21-37-47(41(59)25-51)45(48-38(22-52(3,4)26-42(48)60)57(37)35-16-9-12-31(18-35)29-55)33-14-11-15-34(20-33)46-49-39(23-53(5,6)27-43(49)61)58(36-17-10-13-32(19-36)30-56)40-24-54(7,8)28-44(62)50(40)46/h9-20,45-46H,21-28H2,1-8H3", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C3=C(C2c4cccc(c4)C5C6=C(CC(C)(C)CC6=O)N(C7=C5C(=O)CC(C)(C)C7)c8cccc(c8)C#N)C(=O)CC(C)(C)C3)c9cccc(c9)C#N"}, {"compound_id": 3241563, "pref_name": "2,2,8-TRIMETHYL-4H-1-3-DIOXINO(4,5-C)PYRIDIN-5-YLMETHANOL", "inchikey": "CZFIJMPIIQHVJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10/h4,13H,5-6H2,1-3H3", "smiles": "Cc1ncc(CO)c2COC(C)(C)Oc12"}, {"compound_id": 3238753, "pref_name": "10-METHOXY-1,5,10-TRIMETHYLDODECA-1,5-DIENE", "inchikey": "WZXXUCGWWVCQNM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O/c1-6-8-9-12-15(3)13-10-11-14-16(4,7-2)17-5/h6,8,13H,7,9-12,14H2,1-5H3", "smiles": "O(C)C(C)(CC)CCCC=C(C)CCC=CC"}, {"compound_id": 3194936, "pref_name": "ALPHA-D-GLUCOPYRANOSIDE, 2-ETHYLHEXYL", "inchikey": "FYYKJKKBDPRFJO-IZVWSYFDSA-N", "inchi": "InChI=1S/C14H28O6/c1-3-5-6-9(4-2)8-19-14-13(18)12(17)11(16)10(7-15)20-14/h9-18H,3-8H2,1-2H3/t9-,10+,11+,12-,13+,14-/m0/s1", "smiles": "CCCCC(CC)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3215976, "pref_name": "VINYL METHACRYLATE", "inchikey": "FFYWKOUKJFCBAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c1-4-8-6(7)5(2)3/h4H,1-2H2,3H3", "smiles": "CC(=C)C(=O)OC=C"}, {"compound_id": 3221859, "pref_name": "TETRASODIUM 5-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "OJEPZNISJOAMED-UHFFFAOYSA-J", "inchi": "InChI=1/C25H18ClN7O13S4.4Na/c26-23-29-24(27-13-5-7-14(8-6-13)47(35,36)37)31-25(30-23)28-17-11-15(48(38,39)40)9-12-10-19(50(44,45)46)21(22(34)20(12)17)33-32-16-3-1-2-4-18(16)49(41,42)43;;;;/h1-11,34H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,27,28,29,30,31);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=NC(Cl)=NC(=N2)NC3=CC(=CC4=CC(=C(N=NC=5C=CC=CC5S(=O)(=O)[O-])C(O)=C43)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3202240, "pref_name": "BENZOIC ACID, 2-HYDROXY-5-METHYL-, METHYL ESTER", "inchikey": "JQYUQKRFSSSGJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5,10H,1-2H3", "smiles": "COC(=O)c1c(O)ccc(C)c1"}, {"compound_id": 3220463, "pref_name": "BIS(2-(DIMETHYLAMINO)ETHYL) SUCCINATE", "inchikey": "JSINVKLVDNFTSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24N2O4/c1-13(2)7-9-17-11(15)5-6-12(16)18-10-8-14(3)4/h5-10H2,1-4H3", "smiles": "CN(C)CCOC(=O)CCC(=O)OCCN(C)C"}, {"compound_id": 3452291, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-6-BROMO-N,N-DIETHYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "YOMGNBYFVXLGMB-FIIPNDBVSA-N", "inchi": "InChI=1S/C23H35BrN2O2/c1-5-26(6-2)21(28)17-8-7-15-14-13-25-20-19(24)18(27)10-12-23(20,4)16(14)9-11-22(15,17)3/h14-17,25H,5-13H2,1-4H3/t14-,15-,16-,17+,22-,23+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3224831, "pref_name": "6-(2-CHLOROETHYL)-6-(2-METHOXYETHOXY)-2,5,7,10-TETRAOXA-6-SILAUNDECANE", "inchikey": "SLZWEMYSYKOWCG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H25ClO6Si/c1-13-5-8-16-19(11-4-12,17-9-6-14-2)18-10-7-15-3/h4-11H2,1-3H3", "smiles": "ClCC[Si](OCCOC)(OCCOC)OCCOC"}, {"compound_id": 3212814, "pref_name": "N-(2,5-DICHLOROPENTYL)-3,4-DIHYDRO-8-(N-METHYLSULPHAMOYL)-2H-1,5-BENZODIOXEPIN-6-CARBOXAMIDE", "inchikey": "WJPVGGFEQFHIDH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22Cl2N2O5S/c1-19-26(22,23)12-8-13(15-14(9-12)24-6-3-7-25-15)16(21)20-10-11(18)4-2-5-17/h8-9,11,19H,2-7,10H2,1H3,(H,20,21)", "smiles": "O=C(NCC(Cl)CCCCl)C1=CC(=CC=2OCCCOC21)S(=O)(=O)NC"}, {"compound_id": 3226734, "pref_name": "PROPANEDIOIC ACID, ETHYLPHENYL-, DIETHYL ESTER", "inchikey": "PKRVDBARWFJWEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O4/c1-4-15(13(16)18-5-2,14(17)19-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3", "smiles": "CCOC(=O)C(CC)(C(=O)OCC)c1ccccc1"}, {"compound_id": 3455025, "pref_name": "8-(2-ETHYL-6-METHOXY-4-METHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "HAJRDDNBYSVTMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O4/c1-4-12-9-11(2)10-13(22-3)14(12)15-16(20)18-5-7-23-8-6-19(18)17(15)21/h9-10,15H,4-8H2,1-3H3", "smiles": "CCc1cc(C)cc(OC)c1C2C(=O)N3CCOCCN3C2=O"}, {"compound_id": 3237138, "pref_name": "6-11-DIHYDRO-11-(1-METHYLPIPERIDIN-4-YL)-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-OL", "inchikey": "SREPUDDANOISMH-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24N2O/c1-22-13-10-17(11-14-22)20(23)18-7-3-2-5-15(18)8-9-16-6-4-12-21-19(16)20/h2-7,12,17,23H,8-11,13-14H2,1H3", "smiles": "OC1(C2=NC=CC=C2CCC=3C=CC=CC31)C4CCN(C)CC4"}, {"compound_id": 3430041, "pref_name": "ECHINULIN", "inchikey": "DIKMWTRJIZQJMY-CYFREDJKSA-N", "inchi": "InChI=1S/C29H39N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m0/s1", "smiles": "C[C@@H]1NC(=O)[C@H](Cc2c([nH]c3c(CC=C(C)C)cc(CC=C(C)C)cc23)C(C)(C)C=C)NC1=O"}, {"compound_id": 3255189, "pref_name": "METHASTRYIDONE", "inchikey": "VEZXEOWXHFHYHC-CMDGGOBGSA-N", "inchi": "InChI=1S/C13H15NO2/c1-13(2)14-12(15)11(16-13)9-8-10-6-4-3-5-7-10/h3-9,11H,1-2H3,(H,14,15)/b9-8+", "smiles": "CC1(C)NC(=O)C(O1)C=Cc2ccccc2"}, {"compound_id": 3454182, "pref_name": "2-(3-((2-ETHYLPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "GCCLACBZWFBTMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-4-15-9-5-6-11-17(15)23-13-14-8-7-10-16(12-14)18(22-3)19(21)20-2/h5-12,18H,4,13H2,1-3H3,(H,20,21)", "smiles": "CCc1ccccc1OCc2cccc(c2)C(OC)C(=O)NC"}, {"compound_id": 3194412, "pref_name": "N-[2-[(4,5-DICYANO-1H-IMIDAZOL-2-YL)AZO]-5-(DIETHYLAMINO)PHENYL]ACETAMIDE", "inchikey": "AMIQZHJEWZUYNL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18N8O/c1-4-25(5-2)12-6-7-13(14(8-12)20-11(3)26)23-24-17-21-15(9-18)16(10-19)22-17/h6-8H,4-5H2,1-3H3,(H,20,26)(H,21,22)", "smiles": "CCN(CC)c2ccc(N=Nc1nc(C#N)c(C#N)n1)c(NC(C)=O)c2"}, {"compound_id": 3220635, "pref_name": "OXAZOLE, 2-ETHYL-4,5-DIMETHYL-", "inchikey": "LCYOFVYHDBWYSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3", "smiles": "CCc1nc(C)c(C)o1"}, {"compound_id": 3252245, "pref_name": "ETHYL 2,2-BIS(ISOPROPYL)ACETOACETATE", "inchikey": "WEBTZZNWWGBCRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O3/c1-7-15-11(14)12(8(2)3,9(4)5)10(6)13/h8-9H,7H2,1-6H3", "smiles": "CCOC(=O)C(C(C)C)(C(C)C)C(=O)C"}, {"compound_id": 3437800, "pref_name": "ISO-PROPYL,METHOXYETHYL-1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "XCGVOMGRGGGBCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N4O5S/c1-15(2)34-24(31)21-17(4)27-16(3)20(23(30)33-13-12-32-5)22(21)19-14-26-25(35-6)29(19)28-18-10-8-7-9-11-18/h7-11,14-15,22,27-28H,12-13H2,1-6H3", "smiles": "COCCOC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OC(C)C)C"}, {"compound_id": 3212463, "pref_name": "2-DECYLTETRADECYL OCTANOATE", "inchikey": "FNKSKKWQOFTCEG-UHFFFAOYSA-N", "inchi": "InChI=1/C32H64O2/c1-4-7-10-13-15-17-18-20-23-25-28-31(27-24-22-19-16-14-11-8-5-2)30-34-32(33)29-26-21-12-9-6-3/h31H,4-30H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCCCC)CCCCCCCCCCCC)CCCCCCC"}, {"compound_id": 3457640, "pref_name": "6-(3,5-DIMETHYLPHENYLTHIO)-1-ETHOXY-5-ETHYL-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "AOIPDYGWJICULF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O2S2/c1-5-13-14(19)17-16(21)18(20-6-2)15(13)22-12-8-10(3)7-11(4)9-12/h7-9H,5-6H2,1-4H3,(H,17,19,21)", "smiles": "CCON1C(=S)NC(=O)C(=C1Sc2cc(C)cc(C)c2)CC"}, {"compound_id": 3432478, "pref_name": "6-HYDROXY-3',4'-DIMETHOXY AURONE ", "inchikey": "YUCCNWHJQXNUQE-PXNMLYILSA-N", "inchi": "InChI=1S/C17H14O5/c1-20-13-6-3-10(7-15(13)21-2)8-16-17(19)12-5-4-11(18)9-14(12)22-16/h3-9,18H,1-2H3/b16-8-", "smiles": "COc1ccc(\\C=C\\2/Oc3cc(O)ccc3C2=O)cc1OC"}, {"compound_id": 3453307, "pref_name": "N-TERT-BUTYL-2-CYANO-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "BEYBZSVNZNNQAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N3OS2/c1-11(2,3)14-10(16)12(8-13)17-6-9(7-18-12)15(4)5/h9H,6-7H2,1-5H3,(H,14,16)", "smiles": "CN(C)C1CSC(SC1)(C#N)C(=O)NC(C)(C)C"}, {"compound_id": 3441104, "pref_name": "1-BENZYL-2-(NITROMETHYLENE)HEXAHYDROPYRIMIDINE", "inchikey": "CHGVURYXFUAFNB-ZRDIBKRKSA-N", "inchi": "InChI=1S/C12H15N3O2/c16-15(17)10-12-13-7-4-8-14(12)9-11-5-2-1-3-6-11/h1-3,5-6,10,13H,4,7-9H2/b12-10+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCCN1Cc2ccccc2"}, {"compound_id": 3455789, "pref_name": "2-(2,4-DIMETHYL-1H-IMIDAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "VTWVENLGMKKEPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4/c1-7-5-8(2)14-11(13-7)15-6-9(3)12-10(15)4/h5-6H,1-4H3", "smiles": "Cc1cc(C)nc(n1)n2cc(C)nc2C"}, {"compound_id": 3201727, "pref_name": "PROPYLOXYETHYLACETAT, 2-", "inchikey": "QMAQLCVJIYANPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-3-4-9-5-6-10-7(2)8/h3-6H2,1-2H3", "smiles": "CCCOCCOC(C)=O"}, {"compound_id": 3232456, "pref_name": "PENTANEDIOIC ACID, 4-[[[1-(DIETHOXYPHOSPHINYL)-2,2-DIMETHYLPROPYL](1,1-DIMETHYLETHYL)AMINO]OXY]-2,2-DIMETHYL-, 5,5\u2032-(1,4-BUTANEDIYL) ESTER", "inchikey": "KXKGMUOPRDHGAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H86N2O16P2/c1-21-57-63(53,58-22-2)35(39(5,6)7)45(41(11,12)13)61-31(29-43(17,18)37(49)50)33(47)55-27-25-26-28-56-34(48)32(30-44(19,20)38(51)52)62-46(42(14,15)16)36(40(8,9)10)64(54,59-23-3)60-24-4/h31-32,35-36H,21-30H2,1-20H3,(H,49,50)(H,51,52)", "smiles": "CCOP(=O)(OCC)C(N(OC(CC(C)(C)C(O)=O)C(=O)OCCCCOC(=O)C(CC(C)(C)C(O)=O)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 2319682, "pref_name": "MITEMCINAL", "inchikey": "BELMMAAWNYFCGF-PZXAHSFZSA-N", "inchi": "InChI=1S/C40H69NO12/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3/t22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC"}, {"compound_id": 3239930, "pref_name": "BENZAMIDE, 5-BROMO-2-HYDROXY-3-METHYL", "inchikey": "KEYYFWXKFRRLOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8BrNO2/c1-4-2-5(9)3-6(7(4)11)8(10)12/h2-3,11H,1H3,(H2,10,12)", "smiles": "Cc1cc(Br)cc(C(N)=O)c1O"}, {"compound_id": 3252355, "pref_name": "CYCLOHEXANE, HENEICOSYL-", "inchikey": "FXKJJAAVRNCTIT-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCCCCCCC1CCCCC1"}, {"compound_id": 3219419, "pref_name": "7,8-DIMETHYLALLOXAZINE", "inchikey": "ZJTJUVIJVLLGSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)", "smiles": "Cc1cc2c(cc1C)nc1c(=O)[nH]c(=O)[nH]c1n2"}, {"compound_id": 3240384, "pref_name": "1-PHENYLNAPHTHALENE", "inchikey": "IYDMICQAKLQHLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16/h1-12H", "smiles": "c1ccc(cc1)c1c2ccccc2ccc1"}, {"compound_id": 3262228, "pref_name": "FLUCETOREX", "inchikey": "AWSSKBUMTGRHPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N2O3/c1-13(10-14-4-3-5-15(11-14)20(21,22)23)24-18(26)12-19(27)25-16-6-8-17(28-2)9-7-16/h3-9,11,13H,10,12H2,1-2H3,(H,24,26)(H,25,27)", "smiles": "COc1ccc(NC(=O)CC(=O)NC(C)Cc2cccc(c2)C(F)(F)F)cc1"}, {"compound_id": 3453842, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-4-((2-FLUOROETHOXY)METHYL)THIOPHENE-3-SULFONAMIDE", "inchikey": "WQYGCBNSGRIOEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17FN4O6S2/c1-23-11-5-12(24-2)17-13(16-11)18-14(20)19-27(21,22)10-8-26-7-9(10)6-25-4-3-15/h5,7-8H,3-4,6H2,1-2H3,(H2,16,17,18,19,20)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cscc2COCCF)n1"}, {"compound_id": 3246594, "pref_name": "L-MANNOSE", "inchikey": "GZCGUPFRVQAUEE-BXKVDMCESA-N", "inchi": "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m0/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O"}, {"compound_id": 3192940, "pref_name": "1,3-PROPANEDIAMINE, 2,2-DIMETHYL-", "inchikey": "DDHUNHGZUHZNKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3", "smiles": "CC(C)(CN)CN"}, {"compound_id": 3436896, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3,5-DIMETHYL-4-(2''-HYDROXYPHENYLAZO)PYRAZOLE", "inchikey": "WCSLEXYJXAJOQP-QZQOTICOSA-N", "inchi": "InChI=1S/C17H12ClN5O2S/c1-9-15(21-20-11-4-2-3-5-13(11)24)16(25)23(22-9)17-19-12-7-6-10(18)8-14(12)26-17/h2-8,24-25H,1H3/b21-20+", "smiles": "Cc1nn(c(O)c1N=Nc2ccccc2O)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3432267, "pref_name": "3-(1-BENZYL-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PYRIDINE ", "inchikey": "QCDNOTFCTZQPCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3/c1-2-5-13(6-3-1)12-18-10-9-17-15(18)14-7-4-8-16-11-14/h1-8,11H,9-10,12H2", "smiles": "C(N1CCN=C1c2cccnc2)c3ccccc3"}, {"compound_id": 3248305, "pref_name": "TRI(1,2,3,4,4A,5,8,8A-OCTAHYDRO-1,4:5,8-DIMETHANO-2-NAPHTHYL)METHYL PHOSPHITE", "inchikey": "KFNMEPSMUGTZMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H51O3P/c1-4-22-7-19(1)34-25-10-28(31(13-25)37(22)34)16-40-43(41-17-29-11-26-14-32(29)38-23-5-2-20(8-23)35(26)38)42-18-30-12-27-15-33(30)39-24-6-3-21(9-24)36(27)39/h1-6,19-39H,7-18H2", "smiles": "C(OP(OCC1CC2CC1C3C4CC(C=C4)C23)OCC5CC6CC5C7C8CC(C=C8)C67)C9CC%10CC9C%11C%12CC(C=C%12)C%10%11"}, {"compound_id": 3219078, "pref_name": "ISOSTEARAMINOPRO- PALKONIUM  CHLORIDE", "inchikey": "CGTAKBAGTGAAJN-UHFFFAOYSA-O", "inchi": "InChI=1S/C30H54N2O.ClH/c1-28(2)21-16-13-11-9-7-5-6-8-10-12-14-19-24-30(33)31-25-20-26-32(3,4)27-29-22-17-15-18-23-29;/h15,17-18,22-23,28H,5-14,16,19-21,24-27H2,1-4H3;1H", "smiles": "[Cl-].CC(C)CCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1"}, {"compound_id": 2324135, "pref_name": "METHYLPREDNISOLONE ACETATE", "inchikey": "PLBHSZGDDKCEHR-LFYFAGGJSA-N", "inchi": "InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3194930, "pref_name": "1-[(2-AMINOETHYL)AMINO]PROPAN-2-OL, N-(2-AMINOETHYL) DERIVATIVE", "inchikey": "UAIYUVZUVMZSCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H19N3O/c1-7(11)6-10(4-2-8)5-3-9/h7,11H,2-6,8-9H2,1H3", "smiles": "CC(O)CN(CCN)CCN"}, {"compound_id": 3235533, "pref_name": "[D\u2010MEO-GLU6]MC\u2010YR ", "inchikey": "SVUNNHQOHLLNGA-OCQZQFOGSA-N", "inchi": 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"InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1", "smiles": "COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F"}, {"compound_id": 3193909, "pref_name": "5-CHLORO-1,3-DIMETHYLPYRAZOLE", "inchikey": "DDUSLFAWARYAPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3", "smiles": "Cn1nc(C)cc1Cl"}, {"compound_id": 3206513, "pref_name": "2,4,5-TRIBROMO-ALPHA-METHYLSTYRENE", "inchikey": "PAUFOHFMOYPVBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Br3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h3-4H,1H2,2H3", "smiles": "CC(=C)c1cc(Br)c(Br)cc1Br"}, {"compound_id": 3254150, "pref_name": "3,7-DIMETHYLOCT-2-EN-1-OL", "inchikey": "JNAWJUOCXKIHHG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h7,9,11H,4-6,8H2,1-3H3", "smiles": "OCC=C(C)CCCC(C)C"}, {"compound_id": 3195623, "pref_name": "EDTA CALCIUM SODIUM", "inchikey": "ZAVXXBAIPSQJGS-UHFFFAOYSA-B", "inchi": "InChI=1S/3C10H16N2O8.4Ca.4Na/c3*13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;;;/h3*1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;;;;;/q;;;4*+2;4*+1/p-12", "smiles": "[Na+].[Na+].[Na+].[Na+].[Ca++].[Ca++].[Ca++].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O.[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O.[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O"}, {"compound_id": 3438375, "pref_name": "7-O-PENTYL-8-PRENYLNARINGENIN", "inchikey": "UIDLZBRSXGBSMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30O5/c1-4-5-6-13-29-23-15-21(28)24-20(27)14-22(17-8-10-18(26)11-9-17)30-25(24)19(23)12-7-16(2)3/h7-11,15,22,26,28H,4-6,12-14H2,1-3H3", "smiles": "CCCCCOc1cc(O)c2C(=O)CC(Oc2c1CC=C(C)C)c3ccc(O)cc3"}, {"compound_id": 3229830, "pref_name": "2,3-DIHYDROXYBENZONITRILE", "inchikey": "XHPDHXXZBWDFIB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H", "smiles": "N#CC=1C=CC=C(O)C1O"}, {"compound_id": 3206475, "pref_name": "1H-INDENE, 1-HEXADECYL-2,3-DIHYDRO-", "inchikey": "QMGOXEWNQKNUQO-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCC1CCC2=C1C=CC=C2"}, {"compound_id": 3260482, "pref_name": "METHOMYL", "inchikey": "UHXUZOCRWCRNSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)", "smiles": "CNC(=O)ON=C(C)SC"}, {"compound_id": 3246741, "pref_name": "2-BENZYL-3-METHYLPYRIDINE", "inchikey": "HYSALCMXIKJFNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N/c1-11-6-5-9-14-13(11)10-12-7-3-2-4-8-12/h2-9H,10H2,1H3", "smiles": "Cc1cccnc1Cc1ccccc1"}, {"compound_id": 3246617, "pref_name": "BY-PRODUCT_3182", "inchikey": "JIGSAVFJHYVUSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl12/c19-9-11(21)15(25)7-4-8-6(3-1-2-5(7)13(9,23)17(15,27)28)14(24)10(20)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2", "smiles": "ClC1=C(Cl)C2(Cl)C3CC4C(CCCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl"}, {"compound_id": 3258550, "pref_name": "1(2H)-PHTHALAZINONE", "inchikey": "IJAPPYDYQCXOEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)", "smiles": "O=c1[nH]ncc2ccccc12"}, {"compound_id": 3220203, "pref_name": "2-BUTENOIC ACID, 3,7-DIMETHYL-6-OCTEN-1-YL ESTER", "inchikey": "MYGZJMACIRJNPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,7-8,13H,6,9-11H2,1-4H3", "smiles": "C/C=C/C(=O)OCCC(C)CCC=C(C)C"}, {"compound_id": 3445125, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 2-CHLORO-4-NITROBENZOATE", "inchikey": "UCOBPEFPUBRVCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClN2O6/c18-14-9-10(20(24)25)5-6-13(14)17(23)26-8-7-19-15(21)11-3-1-2-4-12(11)16(19)22/h1-6,9H,7-8H2", "smiles": "[O-][N+](=O)c1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c(Cl)c1"}, {"compound_id": 3429876, "pref_name": "(E)-3-(4-(METHYLTHIO)PHENYL)-1-(3-NITROPHENYL)PROP-2-EN-1-ONE ", "inchikey": "SZXXHUPKVVISFF-JXMROGBWSA-N", "inchi": "InChI=1S/C16H13NO3S/c1-21-15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(11-13)17(19)20/h2-11H,1H3/b10-7+", "smiles": "CSc1ccc(\\C=C\\C(=O)c2cccc(c2)[N+](=O)[O-])cc1"}, {"compound_id": 3445929, "pref_name": "(4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)(1-(4-NITROBENZYL)PIPERIDIN-3-YL)METHANONE HYDROBROMIDE", "inchikey": "YSVCRSDYRODYQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27ClN4O3.BrH/c24-21-5-1-2-6-22(21)26-12-14-27(15-13-26)23(29)19-4-3-11-25(17-19)16-18-7-9-20(10-8-18)28(30)31;/h1-2,5-10,19H,3-4,11-17H2;1H", "smiles": "Br.[O-][N+](=O)c1ccc(CN2CCCC(C2)C(=O)N3CCN(CC3)c4ccccc4Cl)cc1"}, {"compound_id": 3446992, "pref_name": "N-(7-FLUOROQUINOLIN-8-YL)-5-METHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "CWHXOBLQMBKMHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11FN6O2S/c1-9-6-8-22-14(18-9)19-15(20-22)25(23,24)21-13-11(16)5-4-10-3-2-7-17-12(10)13/h2-8,21H,1H3", "smiles": "Cc1ccn2nc(nc2n1)S(=O)(=O)Nc3c(F)ccc4cccnc34"}, {"compound_id": 3259441, "pref_name": "PYRIDINE, 3-(1-METHYL-2-PYRROLIDINYL)-, MONOHYDROCHLORIDE (S)-", "inchikey": "SNICXCGAKADSCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3", "smiles": "[H+].[Cl-].CN1CCCC1c2cccnc2;CN1CCCC1C1=CN=CC=C1;CN1CCCC1c2cccnc2.OC(=O)c3cccc(c3O)c4ccccc4;[H+].[H+].[Cl-].[Cl-].CN1CCCC1c2cccnc2;CN1CCCC1c2cccnc2.CN3CCCC3c4cccnc4.O[S](O)(=O)=O;CN1CCCC1c2cccnc2.O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O"}, {"compound_id": 3242637, "pref_name": "N,N-DIDESETHYLCHLOROQUINONE", "inchikey": "GYEDIFVVTRKXHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)", "smiles": "CC(CCCN)Nc1ccnc2cc(ccc12)Cl"}, {"compound_id": 3208229, "pref_name": "(3-BROMOPROPYL)BENZENE", "inchikey": "XMZQWZJMTBCUFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2", "smiles": "BrCCCc1ccccc1"}, {"compound_id": 3204584, "pref_name": "(E)-2-BUTYL-4-METHYLPENT-2-EN-1-OL", "inchikey": "HZTGOIPYZXGOPN-JXMROGBWSA-N", "inchi": "InChI=1/C10H20O/c1-4-5-6-10(8-11)7-9(2)3/h7,9,11H,4-6,8H2,1-3H3", "smiles": "OCC(=CC(C)C)CCCC"}, {"compound_id": 3434209, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(ETHYLTHIO)-5-(2,2,2-TRICHLORO-1-ETHOXYETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "DGSJQMMXRXIWHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl5F3N4OS/c1-3-30-15(16(20,21)22)27-14-13(31-4-2)11(7-26)28-29(14)12-9(18)5-8(6-10(12)19)17(23,24)25/h5-6,15,27H,3-4H2,1-2H3", "smiles": "CCOC(Nc1c(SCC)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)C(Cl)(Cl)Cl"}, {"compound_id": 3447109, "pref_name": "(1AS,3R,3AS,7AS)-3A,7,7-TRIMETHYL-3-THIOPHEN-3-YL-TETRAHYDRO-1-OXA-CYCLOPROPA[C]INDENE-2,5-DIONE", "inchikey": "MMSYNZKOYMEQTA-OYNZBZHQSA-N", "inchi": "InChI=1S/C16H18O3S/c1-14(2)6-10(17)7-15(3)11(9-4-5-20-8-9)12(18)13-16(14,15)19-13/h4-5,8,11,13H,6-7H2,1-3H3/t11-,13-,15+,16+/m1/s1", "smiles": "CC1(C)CC(=O)C[C@@]2(C)[C@@H](C(=O)[C@H]3O[C@@]123)c4ccsc4"}, {"compound_id": 3441783, "pref_name": "O,O,O',O'-TETRAETHYL S,S'-NONANE-1,9-DIYL DIPHOSPHOROTHIOATE", "inchikey": "RFLAKLPDKRJBNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H38O6P2S2/c1-5-20-24(18,21-6-2)26-16-14-12-10-9-11-13-15-17-27-25(19,22-7-3)23-8-4/h5-17H2,1-4H3", "smiles": "CCOP(=O)(OCC)SCCCCCCCCCSP(=O)(OCC)OCC"}, {"compound_id": 3256590, "pref_name": "2-[BENZYL(METHYL)AMINO]ETHYL 3-AMINOBUT-2-ENOATE", "inchikey": "UECDKJVOYBYWQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O2/c1-12(15)10-14(17)18-9-8-16(2)11-13-6-4-3-5-7-13/h3-7,10H,8-9,11,15H2,1-2H3", "smiles": "CN(CCOC(=O)C=C(C)N)Cc1ccccc1"}, {"compound_id": 2321776, "pref_name": "E-2212", "inchikey": "SSGLBUGNISHUAO-RDELFYGPSA-N", "inchi": "InChI=1S/C25H23F3N6O/c1-16-14-33(15-29-16)21-11-9-17(30-24(21)35-2)10-12-22-31-23-19(7-5-13-34(23)32-22)18-6-3-4-8-20(18)25(26,27)28/h3-4,6,8-12,14-15,19H,5,7,13H2,1-2H3/b12-10+/t19-/m0/s1", "smiles": "COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1"}, {"compound_id": 3433555, "pref_name": "3-(O-TOLYLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "RTKYFTVCUAUDJB-LVWGJNHUSA-N", "inchi": "InChI=1S/C23H34N4OS/c1-19-13-9-10-14-20(19)25-22-26-27-23(29-22)16-11-7-5-3-2-4-6-8-15-21(28)24-18-12-17-23/h9-10,13-14H,2-8,11-12,15-18H2,1H3,(H,24,28)/b25-22-", "smiles": "Cc1ccccc1\\N=C\\2/SC3(CCCCCCCCCCC(=O)NCCC3)N=N2"}, {"compound_id": 3459827, "pref_name": "5-(4-FLUOROPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDRO-1HPYRAZOLE", "inchikey": "PRKXTZZCVZYYQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12FN3O2/c16-12-5-1-10(2-6-12)14-9-15(18-17-14)11-3-7-13(8-4-11)19(20)21/h1-8,14,17H,9H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NNC(C2)c3ccc(F)cc3"}, {"compound_id": 3231168, "pref_name": "POLY-N-ACETYLLACTOSAMINE", "inchikey": "HESSGHHCXGBPAJ-ZBELOFFLSA-N", "inchi": "InChI=1S/C14H25NO11/c1-5(19)15-6(2-16)9(21)13(7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h2,6-14,17-18,20-24H,3-4H2,1H3,(H,15,19)/t6-,7+,8+,9+,10-,11-,12+,13+,14-/m0/s1", "smiles": "CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO"}, {"compound_id": 3236086, "pref_name": "2,4,4'-TRICHLOROBIPHENYL (PCB 28)", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H", "smiles": "Clc1ccc(cc1)-c1ccc(Cl)cc1Cl"}, {"compound_id": 3457117, "pref_name": "3-ETHYL-1-METHYL-N-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "XFHPXNDSRQIEQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20F3N3O2/c1-3-16-12-19(27(2)26-16)20(28)25-13-14-4-8-17(9-5-14)29-18-10-6-15(7-11-18)21(22,23)24/h4-12H,3,13H2,1-2H3,(H,25,28)", "smiles": "CCc1cc(C(=O)NCc2ccc(Oc3ccc(cc3)C(F)(F)F)cc2)n(C)n1"}, {"compound_id": 3217693, "pref_name": "[1S-(1A,2A,3A\u00df,4A,8A\u00df,9R*)]-DECAHYDRO-1,5,5,8A-TETRAMETHYL-1,2,4-METHENOAZULENE", "inchikey": "WCEIQUQVIOGRBF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3", "smiles": "CC1(C)CCCC2(C)C3CC4C(C31)C42C"}, {"compound_id": 3244966, "pref_name": "2-METHOXYETHYL 2-BUTENOATE", "inchikey": "LLVLGFMFODDBTA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O3/c1-3-4-7(8)10-6-5-9-2/h3-4H,5-6H2,1-2H3", "smiles": "O=C(OCCOC)C=CC"}, {"compound_id": 3240826, "pref_name": "1-(1,2,3,5,6,7,8,8A-OCTAHYDRO-2,3,8,8-TETRAMETHYL-2-NAPHTHYL)ETHAN-1-ONE", "inchikey": "NOMWSTMYQKABST-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h9,11,14H,6-8,10H2,1-5H3", "smiles": "CC1C=C2CCCC(C)(C)C2CC1(C)C(C)=O"}, {"compound_id": 3236408, "pref_name": "2,2',3,3',5,5',6,6'-OCTABROMO-4-PHENOXY-1,1'-BIPHENYL", "inchikey": "ROAUFAHZXBZKFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H6Br8O/c19-8-6-9(20)13(22)10(12(8)21)11-14(23)16(25)18(17(26)15(11)24)27-7-4-2-1-3-5-7/h1-6H", "smiles": "Brc1cc(Br)c(Br)c(c1Br)c1c(Br)c(Br)c(Oc2ccccc2)c(Br)c1Br"}, {"compound_id": 3437540, "pref_name": "PROPYL 2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)-3-PHENYLACRYLATE", "inchikey": "HBAXXOOIKBZCIS-JJIBRWJFSA-N", "inchi": "InChI=1S/C28H25NO5S/c1-2-16-33-27(31)24(17-19-6-4-3-5-7-19)21-10-14-23(15-11-21)34-22-12-8-20(9-13-22)18-25-26(30)29-28(32)35-25/h3-15,17,25H,2,16,18H2,1H3,(H,29,30,32)/b24-17+", "smiles": "CCCOC(=O)\\C(=C\\c1ccccc1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3214344, "pref_name": "5-(BENZOYLAMINO)-2-SULPHOBENZENEDIAZONIUM CHLORIDE", "inchikey": "UGPZACXXJGZRMA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9N3O4S.ClH/c14-16-11-8-10(6-7-12(11)21(18,19)20)15-13(17)9-4-2-1-3-5-9;/h1-8H,(H-,15,17,18,19,20);1H", "smiles": "[Cl-].N#[N+]C1=CC(=CC=C1S(=O)(=O)O)NC(=O)C=2C=CC=CC2"}, {"compound_id": 3252050, "pref_name": "2-BROMOMESITYLENE", "inchikey": "RRTLQRYOJOSPEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Br/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3", "smiles": "Cc1cc(C)c(Br)c(C)c1"}, {"compound_id": 3211737, "pref_name": "MAGNESIUM OXIDE (MGO)", "inchikey": "AXZKOIWUVFPNLO-UHFFFAOYSA-N", "inchi": "InChI=1S/Mg.O/q+2;-2", "smiles": "[O--].[Mg++]"}, {"compound_id": 3247381, "pref_name": "TRAMADOL HCL", "inchikey": "TVYLLZQTGLZFBW-HOCLYGCPSA-N", "inchi": "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16-/m0/s1", "smiles": "[Cl-].COc1cccc(c1)[C@@]2(O)CCCC[C@H]2CN(C)C.[H+]"}, {"compound_id": 2123782, "pref_name": "DYPHYLLINE", "inchikey": "KSCFJBIXMNOVSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3", "smiles": "Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O"}, {"compound_id": 3214898, "pref_name": "4,4'-PROPYLIDENEBIS[2-METHOXYPHENOL]", "inchikey": "XEOJWUCFIDZEBK-UHFFFAOYSA-N", "inchi": "InChI=1/C17H20O4/c1-4-13(11-5-7-14(18)16(9-11)20-2)12-6-8-15(19)17(10-12)21-3/h5-10,13,18-19H,4H2,1-3H3", "smiles": "OC1=CC=C(C=C1OC)C(C2=CC=C(O)C(OC)=C2)CC"}, {"compound_id": 3454662, "pref_name": "TRANS-3-ETHYLIDENEINDOLIN-2-ONE", "inchikey": "OXFIOEDMLFSOAN-FARCUNLSSA-N", "inchi": "InChI=1S/C10H9NO/c1-2-7-8-5-3-4-6-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)/b7-2+", "smiles": "C\\C=C/1\\C(=O)Nc2ccccc12"}, {"compound_id": 3261446, "pref_name": "2-ETHYLTRIDECANOIC ACID", "inchikey": "JOYFPRCUHVNXEU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14(4-2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17)", "smiles": "O=C(O)C(CC)CCCCCCCCCCC"}, {"compound_id": 3453438, "pref_name": "N-HEXYLCINNAMAMIDE", "inchikey": "POBMUPVSFYOPOG-VAWYXSNFSA-N", "inchi": "InChI=1S/C15H21NO/c1-2-3-4-8-13-16-15(17)12-11-14-9-6-5-7-10-14/h5-7,9-12H,2-4,8,13H2,1H3,(H,16,17)/b12-11+", "smiles": "CCCCCCNC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3443638, "pref_name": "2-THIOXO-4-(2-THIOXO-1,2-DIHYDROQUINOLIN-3-YL)-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "WFGITHNJTKVIAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3OS2/c21-13-7-3-6-12-14(13)15(20-17(23)19-12)10-8-9-4-1-2-5-11(9)18-16(10)22/h1-2,4-5,8,15H,3,6-7H2,(H,18,22)(H2,19,20,23)", "smiles": "O=C1CCCC2=C1C(NC(=S)N2)C3=Cc4ccccc4NC3=S"}, {"compound_id": 3445663, "pref_name": "3-(3,4-DIMETHOXYPHENYL)-2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)PROPANOIC ACID", "inchikey": "LDOULNWSAGCGEJ-NHKCZJEVSA-N", "inchi": "InChI=1S/C42H63NO6/c1-37(2)18-20-42(25-35(45)43-29(36(46)47)22-26-10-12-30(48-8)31(23-26)49-9)21-19-40(6)27(28(42)24-37)11-13-33-39(5)16-15-34(44)38(3,4)32(39)14-17-41(33,40)7/h10-12,23,28-29,32-34,44H,13-22,24-25H2,1-9H3,(H,43,45)(H,46,47)/t28-,29?,32-,33+,34-,39-,40+,41+,42+/m0/s1", "smiles": "COc1ccc(CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C4=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3)C(=O)O)cc1OC"}, {"compound_id": 3235383, "pref_name": "C14 ALCOHOL, PREDOMINATELY LINEAR 21 EO", "inchikey": "APEXMLAMDSOLKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C56H114O22/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-58-17-19-60-21-23-62-25-27-64-29-31-66-33-35-68-37-39-70-41-43-72-45-47-74-49-51-76-53-55-78-56-54-77-52-50-75-48-46-73-44-42-71-40-38-69-36-34-67-32-30-65-28-26-63-24-22-61-20-18-59-16-14-57/h57H,2-56H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3430258, "pref_name": "TYLOPHORINE", "inchikey": "SSEUDFYBEOIWGF-CQSZACIVSA-N", "inchi": "InChI=1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3/t14-/m1/s1", "smiles": "COc1cc2c3C[C@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 3216545, "pref_name": "2,6-DICHLORO-4-MERCAPTOPHENOL", "inchikey": "LQBDPIUSHVJVQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2OS/c7-4-1-3(10)2-5(8)6(4)9/h1-2,9-10H", "smiles": "Oc1c(Cl)cc(S)cc1Cl"}, {"compound_id": 3217278, "pref_name": "4H-CYCLOPENTA[DEF]PHENANTHRENE", "inchikey": "RKZDZWJDQTZDLD-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10/c1-3-10-7-8-11-4-2-6-13-9-12(5-1)14(10)15(11)13/h1-8H,9H2", "smiles": "C=1C=C2C=CC3=CC=CC4=C3C2=C(C1)C4"}, {"compound_id": 3204929, "pref_name": "3-AZETIDINECARBOXYLIC ACID", "inchikey": "GFZWHAAOIVMHOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO2/c6-4(7)3-1-5-2-3/h3,5H,1-2H2,(H,6,7)", "smiles": "OC(=O)C1CNC1"}, {"compound_id": 3449190, "pref_name": "METHYL 4-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)PHENOXY ACETATE", "inchikey": "YGXJPROPDPFTNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O6/c1-19-12-8-13(20-2)17-15(16-12)23-11-6-4-10(5-7-11)22-9-14(18)21-3/h4-8H,9H2,1-3H3", "smiles": "COC(=O)COc1ccc(Oc2nc(OC)cc(OC)n2)cc1"}, {"compound_id": 3240892, "pref_name": "COPROPORPHYRINOGEN", "inchikey": "NIUVHXTXUXOFEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)", "smiles": "Cc1c2[nH]c(c1CCC(=O)O)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)C2"}, {"compound_id": 2320340, "pref_name": "AR-67", "inchikey": "XUSKJHCMMWAAHV-SANMLTNESA-N", "inchi": "InChI=1S/C26H30N2O5Si/c1-7-26(32)18-11-20-21-16(12-28(20)23(30)17(18)13-33-24(26)31)22(34(5,6)25(2,3)4)15-10-14(29)8-9-19(15)27-21/h8-11,29,32H,7,12-13H2,1-6H3/t26-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2[Si](C)(C)C(C)(C)C"}, {"compound_id": 3201549, "pref_name": "[D-ASP3,MDHA-GSH7]MC-RR", "inchikey": "PXEOFGCLNPSOIR-AJXKSCHMSA-N", "inchi": "InChI=1S/C58H90N16O18S/c1-30(24-31(2)43(92-6)25-34-12-8-7-9-13-34)16-18-36-32(3)48(80)72-39(55(88)89)19-21-46(77)74(5)42(29-93-28-41(50(82)66-27-47(78)79)69-44(75)20-17-35(59)54(86)87)53(85)67-33(4)49(81)71-38(15-11-23-65-58(62)63)52(84)73-40(56(90)91)26-45(76)68-37(51(83)70-36)14-10-22-64-57(60)61/h7-9,12-13,16,18,24,31-33,35-43H,10-11,14-15,17,19-23,25-29,59H2,1-6H3,(H,66,82)(H,67,85)(H,68,76)(H,69,75)(H,70,83)(H,71,81)(H,72,80)(H,73,84)(H,78,79)(H,86,87)(H,88,89)(H,90,91)(H4,60,61,64)(H4,62,63,65)/b18-16+,30-24+/t31-,32-,33+,35-,36-,37-,38-,39+,40+,41-,42?,43-/m0/s1", "smiles": "O=C(N(C1([H])CSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@H](N)C(O)=O)=O)C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](NC([C@@H](C)NC1=O)=O)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3198082, "pref_name": "1'-(PHENYLMETHYL)-(1,4'-BIPIPERIDINE)-4'-CARBONITRILE", "inchikey": "XXZATAXHOSMHKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3/c19-16-18(21-11-5-2-6-12-21)9-13-20(14-10-18)15-17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-15H2", "smiles": "N#CC1(CC[NH+](Cc2ccccc2)CC1)[NH+]1CCCCC1"}, {"compound_id": 3433967, "pref_name": "(DIETHYL PHOSPHORIC)-4-NITRO-N'-(2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZONIC ANHYDRIDE", "inchikey": "SAIAVBZGLNJJBQ-QOCHGBHMSA-N", "inchi": "InChI=1S/C19H19N4O7P/c1-3-28-31(27,29-4-2)30-19(13-9-11-14(12-10-13)23(25)26)22-21-17-15-7-5-6-8-16(15)20-18(17)24/h5-12H,3-4H2,1-2H3,(H,20,21,24)/b22-19-", "smiles": "CCOP(=O)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3256479, "pref_name": "N-AMIDINOHEXADECAN-1-AMIDE", "inchikey": "FZRXCLHQDTTZPN-UHFFFAOYSA-N", "inchi": "InChI=1/C17H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)20-17(18)19/h2-15H2,1H3,(H4,18,19,20,21)", "smiles": "O=C(NC(=N)N)CCCCCCCCCCCCCCC"}, {"compound_id": 3254290, "pref_name": "7-BROMO-3-PHENYLBENZOFURAN", "inchikey": "PCPFVKJXSNDOBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9BrO/c15-13-8-4-7-11-12(9-16-14(11)13)10-5-2-1-3-6-10/h1-9H", "smiles": "Brc1cccc2c1occ2c1ccccc1"}, {"compound_id": 3228730, "pref_name": "CHLOROACETIC ACID, SODIUM SALT, REACTION PRODUCTS WITH 1-(2-HYDROXYETHYL)-2-IMIDA-ZOLINE 2-NORCOCO ALKYL DERIVATIVES AND SODIUM HYDROXIDE", "inchikey": "GLSRFBDXBWZNLH-UHFFFAOYSA-L", "inchi": "InChI=1S/C5H10N2O.C2H3ClO2.2Na.H2O/c8-4-3-7-2-1-6-5-7;3-1-2(4)5;;;/h5,8H,1-4H2;1H2,(H,4,5);;;1H2/q;;2*+1;/p-2", "smiles": "[OH-].[Na+].[Na+].[O-]C(=O)CCl.OCCN1CCN=C1"}, {"compound_id": 3253934, "pref_name": "BENZAMIDE, 3-NITRO-N-(3-NITROPHENYL)-", "inchikey": "IGYJMXLXTJJVRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N3O5/c17-13(9-3-1-5-11(7-9)15(18)19)14-10-4-2-6-12(8-10)16(20)21/h1-8H,(H,14,17)", "smiles": "[O-][N+](=O)c1cc(ccc1)C(=O)Nc1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3248332, "pref_name": "HEPTOLAMIDE", "inchikey": "QCCIACYFEQKAMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O3S/c1-12-8-10-14(11-9-12)21(19,20)17-15(18)16-13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3,(H2,16,17,18)", "smiles": "Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCCCCC2"}, {"compound_id": 3447436, "pref_name": "3-(4-BROMO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "NPVNLIRTDQAHTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11BrFNO4/c1-4-5-21-12-7-11(10(17)6-9(12)16)18-14(19)13(8(2)3)22-15(18)20/h1,6-7H,5H2,2-3H3", "smiles": "CC(=C1OC(=O)N(C1=O)c2cc(OCC#C)c(Br)cc2F)C"}, {"compound_id": 3453377, "pref_name": "1-(3-(4-BUTOXYPHENOXY)PROPYL)-1H-IMIDAZOLE", "inchikey": "JJNBROSUYZIQDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O2/c1-2-3-12-19-15-5-7-16(8-6-15)20-13-4-10-18-11-9-17-14-18/h5-9,11,14H,2-4,10,12-13H2,1H3", "smiles": "CCCCOc1ccc(OCCCn2ccnc2)cc1"}, {"compound_id": 3428759, "pref_name": "CRESOQUINONE", "inchikey": "VTWDKFNVVLAELH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3", "smiles": "CC1=CC(=O)C=CC1=O"}, {"compound_id": 3250884, "pref_name": "BENZALDEHYDE", "inchikey": "HUMNYLRZRPPJDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H", "smiles": "O=Cc1ccccc1"}, {"compound_id": 3250183, "pref_name": "METHYLACETATE NORBORNENE", "inchikey": "IDAOFORFVWPEBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-2-10(11)12-9-6-7-3-4-8(9)5-7/h7H,2-6H2,1H3", "smiles": "CCC(=O)OC1=C2CCC(C2)C1"}, {"compound_id": 3458683, "pref_name": "6-IODO-2-THIENO-3-NAPHTHALIMIDO-4-(3H)-QUINAZOLINONE", "inchikey": "DECHSDXNPUKORB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H12IN3O3S/c25-14-9-10-18-17(12-14)24(31)27(21(26-18)19-8-3-11-32-19)28-22(29)15-6-1-4-13-5-2-7-16(20(13)15)23(28)30/h1-12H", "smiles": "Ic1ccc2N=C(N(N3C(=O)c4cccc5cccc(C3=O)c45)C(=O)c2c1)c6cccs6"}, {"compound_id": 3253342, "pref_name": "DECYLMALONIC ACID", "inchikey": "HCUZVMHXDRSBKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-2-3-4-5-6-7-8-9-10-11(12(14)15)13(16)17/h11H,2-10H2,1H3,(H,14,15)(H,16,17)", "smiles": "CCCCCCCCCCC(C(=O)O)C(=O)O"}, {"compound_id": 3248927, "pref_name": "4-AMINO-5-CHLORO-2,1,3-BENZOTHIADIAZOLE", "inchikey": "MURNIACGGUSMAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClN3S/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,8H2", "smiles": "Nc1c(Cl)ccc2nsnc12"}, {"compound_id": 3255308, "pref_name": "GUAIETOLIN", "inchikey": "XLOYQLAMNLMXCE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O4/c1-2-14-10-5-3-4-6-11(10)15-8-9(13)7-12/h3-6,9,12-13H,2,7-8H2,1H3", "smiles": "OCC(O)COC=1C=CC=CC1OCC"}, {"compound_id": 3226268, "pref_name": "2-ETHOXYETHYL ISOBUTYRATE", "inchikey": "ANSOCBLHUNAGRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-4-10-5-6-11-8(9)7(2)3/h7H,4-6H2,1-3H3", "smiles": "CCOCCOC(=O)C(C)C"}, {"compound_id": 3201370, "pref_name": "5,5-DIMETHYLHEXANOIC ACID", "inchikey": "VBHRLSQLJDHSCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3,(H,9,10)", "smiles": "CC(C)(C)CCCC(=O)O"}, {"compound_id": 3225298, "pref_name": "2-(2-BROMOETHOXY)ANISOLE", "inchikey": "PBRPKYRJVDJZTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrO2/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-5H,6-7H2,1H3", "smiles": "COc1ccccc1OCCBr"}, {"compound_id": 3441515, "pref_name": "3-(CYCLOPROPYLCARBAMOYL)-5-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "JSQDZYLPVDJBNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O3/c1-9-12(15(20)21)13(14(19)16-10-7-8-10)17-18(9)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3,(H,16,19)(H,20,21)", "smiles": "Cc1c(C(=O)O)c(nn1c2ccccc2)C(=O)NC3CC3"}, {"compound_id": 3430295, "pref_name": "3-(DECYLSULFONYL)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "QTDVUUSBCIIYIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23F3O3S/c1-2-3-4-5-6-7-8-9-10-20(18,19)11-12(17)13(14,15)16/h2-11H2,1H3", "smiles": "CCCCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F"}, {"compound_id": 3195406, "pref_name": "DIETHYL (3,3-DIMETHYL-2-OXOBUTYL)PHOSPHONATE", "inchikey": "LOUZJUCIRJMGHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21O4P/c1-6-13-15(12,14-7-2)8-9(11)10(3,4)5/h6-8H2,1-5H3", "smiles": "CCOP(=O)(CC(=O)C(C)(C)C)OCC"}, {"compound_id": 3241657, "pref_name": "2-MERCAPTO-N-(4-(PHENYLAMINO)PHENYL)ACETAMIDE", "inchikey": "PTQUXQSEBAQTFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2OS/c17-14(10-18)16-13-8-6-12(7-9-13)15-11-4-2-1-3-5-11/h1-9,15,18H,10H2,(H,16,17)", "smiles": "SCC(=O)Nc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3445707, "pref_name": "N'-((1H-INDOL-3-YL)METHYLENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "JLFLDSPRKAOYGW-YDZHTSKRSA-N", "inchi": "InChI=1S/C21H17N3O2/c25-21(14-26-20-11-5-7-15-6-1-2-9-18(15)20)24-23-13-16-12-22-19-10-4-3-8-17(16)19/h1-13,22H,14H2,(H,24,25)/b23-13+", "smiles": "O=C(COc1cccc2ccccc12)N\\N=C\\c3c[nH]c4ccccc34"}, {"compound_id": 3216194, "pref_name": "A,6,6-TRIMETHYL-2-METHYLENECYCLOHEX-3-ENE-1-PROPAN-1-OL", "inchikey": "MLNIJFIYPHXCKI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11-12,14H,1,7-9H2,2-4H3", "smiles": "OC(C)CCC1C(=C)C=CCC1(C)C"}, {"compound_id": 3220837, "pref_name": "3-CYCLOHEXENE-1-CARBOXYLIC ACID, ETHYL ESTER", "inchikey": "BYNLHLLOIZDKIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-4,8H,2,5-7H2,1H3", "smiles": "CCOC(=O)C1CCC=CC1"}, {"compound_id": 3236423, "pref_name": "DISODIUM 4,5-DIHYDRO-5-OXO-4-(PHENYLAZO)-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "RIJCRHVARLHLQC-UHFFFAOYSA-L", "inchi": "InChI=1/C16H12N4O6S.2Na/c21-15-13(18-17-10-4-2-1-3-5-10)14(16(22)23)19-20(15)11-6-8-12(9-7-11)27(24,25)26;;/h1-9,13H,(H,22,23)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC=2C=CC=CC2)C3=CC=C(C=C3)S(=O)(=O)[O-]"}, {"compound_id": 3213133, "pref_name": "2-(PYREN-1-YL)ETHANOL", "inchikey": "SQBQYJJJOFDXCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O/c19-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9,19H,10-11H2", "smiles": "c1cc2ccc3ccc(CCO)c4ccc(c1)c2c34"}, {"compound_id": 3452251, "pref_name": "N1-(6,8-DIFLUOROQUINOLIN-4-YL)ETHANE-1,2-DIAMINE", "inchikey": "CUVVUQWFJSSYGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F2N3/c12-7-5-8-10(15-4-2-14)1-3-16-11(8)9(13)6-7/h1,3,5-6H,2,4,14H2,(H,15,16)", "smiles": "NCCNc1ccnc2c(F)cc(F)cc12"}, {"compound_id": 3246001, "pref_name": "20-HYDROXYIMINOPREGNA-5,16-DIEN-3-\u00df-YL ACETATE", "inchikey": "OVKSHCIVDWZSJD-RFOVXIPZSA-N", "inchi": "InChI=1/C23H33NO3/c1-14(24-26)19-7-8-20-18-6-5-16-13-17(27-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21,26H,6,8-13H2,1-4H3", "smiles": "O=C(OC1CC2=CCC3C4CC=C(C(=NO)C)C4(C)CCC3C2(C)CC1)C"}, {"compound_id": 3199612, "pref_name": "2,5-DIMETHYL-2-(PROP-1-ENYL)HEX-4-ENAL", "inchikey": "XXYFAGWOSDDCEC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-5-7-11(4,9-12)8-6-10(2)3/h5-7,9H,8H2,1-4H3", "smiles": "O=CC(C=CC)(C)CC=C(C)C"}, {"compound_id": 3216358, "pref_name": "FURBUCILLIN", "inchikey": "FRUAVHAXMXYUGM-NFFDBFGFSA-N", "inchi": "InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11-,12-,13+,16-/m1/s1", "smiles": "CC(C)C[C@H](C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC(=O)C3=CC=CO3"}, {"compound_id": 3227616, "pref_name": "BENZYL 4-NITROBENZOATE", "inchikey": "XCQFGJYVKKCUFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO4/c16-14(19-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)15(17)18/h1-9H,10H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)OCc1ccccc1"}, {"compound_id": 3208428, "pref_name": "2-CHLORO-1,3-DIMETHYLBENZENE", "inchikey": "VDXLAYAQGYCQEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Cl/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3", "smiles": "Cc1cccc(C)c1Cl"}, {"compound_id": 3215681, "pref_name": "9-(HYDROXYMETHYL)-6-METHYL-3-METHYLIDENE-2,7-DIOXO-2,3,3A,4,5,7,9A,9B-OCTAHYDROAZULENO[4,5-B]FURAN-4-YL (4-HYDROXYPHENYL)ACETATE (LACTUPICRIN)", "inchikey": "UMVSOHBRAQTGQI-XGARDCMYSA-N", "inchi": "InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1", "smiles": "CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO"}, {"compound_id": 3234345, "pref_name": "2,3,4,5,6-PENTAFLUORO-A-METHYLBENZYL ALCOHOL", "inchikey": "WYUNHWKTLDBPLE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2,14H,1H3", "smiles": "FC=1C(F)=C(F)C(=C(F)C1F)C(O)C"}, {"compound_id": 3198278, "pref_name": "SATIGREL", "inchikey": "GRVCTHTXJDYIHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO4/c1-24-17-8-3-14(4-9-17)20(16(13-21)7-12-19(22)23)15-5-10-18(25-2)11-6-15/h3-6,8-11H,7,12H2,1-2H3,(H,22,23)", "smiles": "COc1ccc(cc1)C(=C(CCC(O)=O)C#N)c2ccc(OC)cc2"}, {"compound_id": 3436565, "pref_name": "ETHYL N-[3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPEN-1-YL]-L-PHENYLALANINATE", "inchikey": "KEYKFARNURQLOX-JICACKBISA-N", "inchi": "InChI=1S/C21H23NO5/c1-3-27-21(25)17(13-15-7-5-4-6-8-15)22-20(24)12-10-16-9-11-18(23)19(14-16)26-2/h4-12,14,17,23H,3,13H2,1-2H3,(H,22,24)/b12-10+/t17-/m0/s1", "smiles": "CCOC(=O)[C@H](Cc1ccccc1)NC(=O)\\C=C\\c2ccc(O)c(OC)c2"}, {"compound_id": 3256425, "pref_name": "2 , 3 , 7 , 8-TETRAFLUOROOXANTHRENE", "inchikey": "NOZDVIWMUAUYAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4F4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H", "smiles": "Fc1cc2Oc3cc(F)c(F)cc3Oc2cc1F"}, {"compound_id": 3460446, "pref_name": "N-(6-((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)PYRIDIN-3-YL)BENZAMIDE", "inchikey": "MBYJFBMAIIQCAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N2O4/c1-14-11-21(25)28-19-12-17(8-9-18(14)19)27-20-10-7-16(13-23-20)24-22(26)15-5-3-2-4-6-15/h2-13H,1H3,(H,24,26)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)c4ccccc4)cn3)ccc12"}, {"compound_id": 3230700, "pref_name": "6-AMINO-1-PROPYLURACIL", "inchikey": "KTWOUYVBZDZRNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O2/c1-2-3-10-5(8)4-6(11)9-7(10)12/h4H,2-3,8H2,1H3,(H,9,11,12)", "smiles": "CCCn1c(N)cc(=O)[nH]c1=O"}, {"compound_id": 3229366, "pref_name": "SODIUM 2-[[4-(CYCLOHEXYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]AMINO]-5-ETHOXYBENZENESULPHONATE", "inchikey": "CXWFCOOJXJFGKX-UHFFFAOYSA-M", "inchi": "InChI=1/C28H28N2O6S.Na/c1-2-36-18-12-13-21(24(16-18)37(33,34)35)30-23-15-14-22(29-17-8-4-3-5-9-17)25-26(23)28(32)20-11-7-6-10-19(20)27(25)31;/h6-7,10-17,29-30H,2-5,8-9H2,1H3,(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(OCC)C=C4S(=O)(=O)[O-])C13)NC5CCCCC5"}, {"compound_id": 3460631, "pref_name": "2-(5-CHLORO-2,3-DIOXOINDOLIN-1-YL)PROPYL 4-(3,4-DICHLOROPHENYL)PIPERAZINE-1-CARBODITHIOATE", "inchikey": "YFIRUQMIGZIENB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl3N3O2S2/c23-14-2-5-19-16(12-14)20(29)21(30)28(19)6-1-11-32-22(31)27-9-7-26(8-10-27)15-3-4-17(24)18(25)13-15/h2-5,12-13H,1,6-11H2", "smiles": "Clc1ccc2N(CCCSC(=S)N3CCN(CC3)c4ccc(Cl)c(Cl)c4)C(=O)C(=O)c2c1"}, {"compound_id": 3447474, "pref_name": "2-NITROMETHYLENE-1-[{(5-METHYL)TETRAHYDRO-3-FURYL}METHYL]HEXAHYDROPYRIMIDINE", "inchikey": "OTRBCIZNKLIWFO-YRNVUSSQSA-N", "inchi": "InChI=1S/C11H19N3O3/c1-9-5-10(8-17-9)6-13-4-2-3-12-11(13)7-14(15)16/h7,9-10,12H,2-6,8H2,1H3/b11-7+", "smiles": "CC1CC(CN2CCCN/C/2=C\\[N+](=O)[O-])CO1"}, {"compound_id": 3456120, "pref_name": "1-((3-CHLORO-4-FLUOROPHENYLAMINO)METHYL)-3-((2,4-DICHLOROPHENOXY)METHYL)-4-((5-(2,4-DICHLOROPHENYL)FURAN-2-YL)METHYLENEAMINO)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "QZIGYVKNCPXBOT-RHQFVSDJSA-N", "inchi": "InChI=1S/C27H17Cl5FN5O2S/c28-15-1-5-19(20(30)9-15)24-8-4-18(40-24)12-35-38-26(13-39-25-7-2-16(29)10-22(25)32)36-37(27(38)41)14-34-17-3-6-23(33)21(31)11-17/h1-12,34H,13-14H2/b35-12+", "smiles": "Fc1ccc(NCN2N=C(COc3ccc(Cl)cc3Cl)N(\\N=C\\c4oc(cc4)c5ccc(Cl)cc5Cl)C2=S)cc1Cl"}, {"compound_id": 3444774, "pref_name": "2-(3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)ACETIC ACID", "inchikey": "ZPCPLBYPXHITRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O3/c1-7-5-8(2)15(12-7)9-3-4-10(16)14(13-9)6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18)", "smiles": "Cc1cc(C)n(n1)C2=NN(CC(=O)O)C(=O)C=C2"}, {"compound_id": 3261073, "pref_name": "PHOSPHINOTHIOIC CHLORIDE, DIMETHYL-", "inchikey": "UGOLAPHJCTVIEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6ClPS/c1-4(2,3)5/h1-2H3", "smiles": "CP(=S)(C)Cl"}, {"compound_id": 3243240, "pref_name": "2-HYDROXY-1-(3-HYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)ETHANONE", "inchikey": "MOIQRAOBRXUWGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3", "smiles": "CC12CCC(CC1=CCC1C3CCC(C(=O)CO)C3(C)CCC21)O"}, {"compound_id": 3221927, "pref_name": "ISOBUTYL HYDROGEN PHTHALATE", "inchikey": "RZJSUWQGFCHNFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)", "smiles": "CC(C)COC(=O)C1=CC=CC=C1C(=O)O"}, {"compound_id": 3232663, "pref_name": "BENZENESULFONYL FLUORIDE, 3-[[[5-HYDROXY-6-[[2-(METHYLSULFONYL)-4-NITROPHENYL]AZO]-1-NAPHTHALENYL]AMINO]SULFONYL]-", "inchikey": "XLIIXVCJFYLNTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17FN4O9S3/c1-38(32,33)22-12-14(28(30)31)8-10-20(22)25-26-21-11-9-17-18(23(21)29)6-3-7-19(17)27-40(36,37)16-5-2-4-15(13-16)39(24,34)35/h2-13,25,27H,1H3/b26-21+", "smiles": "CS(=O)(=O)c1c(N/N=C/2C=Cc3c(cccc3NS(=O)(=O)c3cc(ccc3)S(=O)(=O)F)C2=O)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3246822, "pref_name": "CALCIUM MYRISTATE", "inchikey": "LSFBQOPXRBJSSI-UHFFFAOYSA-L", "inchi": "InChI=1/2C14H28O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h2*2-13H2,1H3,(H,15,16);/q;;+2/p-2", "smiles": "[Ca+2].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3218830, "pref_name": "CLIROPAMINE", "inchikey": "AUTKZDGLQYYXLZ-KXBFYZLASA-N", "inchi": "InChI=1S/C19H25NO2/c1-14-10-11-17(13-18(14)21)19(22)15(2)20-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19-22H,6,9,12H2,1-2H3/t15-,19-/m0/s1", "smiles": "C[C@H](NCCCc1ccccc1)[C@H](O)c2ccc(C)c(O)c2"}, {"compound_id": 3435616, "pref_name": "(E)-METHYL 2-(2-((3-(2-CHLOROPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "NTEKSBBQLGDKLL-HIXSDJFHSA-N", "inchi": "InChI=1S/C21H20ClN3O4/c1-25-19(12-18(23-25)16-10-6-7-11-17(16)22)29-13-14-8-4-5-9-15(14)20(24-28-3)21(26)27-2/h4-12H,13H2,1-3H3/b24-20+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccccc3Cl"}, {"compound_id": 3248107, "pref_name": "DISULFIDE, 2,4-DIMETHYLPHENYL 2,6-DIMETHYLPHENYL", "inchikey": "BMOJFIQTZGTZOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-8-9-15(14(4)10-11)17-18-16-12(2)6-5-7-13(16)3/h5-10H,1-4H3", "smiles": "Cc1cc(C)c(SSc2c(C)cccc2C)cc1"}, {"compound_id": 3211525, "pref_name": "TRISODIUM 4-AMINO-3-[[4-[[[4-[(4-AMINO-2-HYDROXYPHENYL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-5-HYDROXY-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "VTXBLLCRTSBGBD-UHFFFAOYSA-K", "inchi": "InChI=1/C35H27N9O12S3.3Na/c36-20-3-14-26(27(45)17-20)42-39-23-8-6-21(7-9-23)38-35(47)18-1-4-22(5-2-18)40-43-32-28(58(51,52)53)15-19-16-29(59(54,55)56)33(34(46)30(19)31(32)37)44-41-24-10-12-25(13-11-24)57(48,49)50;;;/h1-17,45-46H,36-37H2,(H,38,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N)C=C2O)C=C1)C3=CC=C(N=NC=4C(N)=C5C(O)=C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])C(=CC5=CC4S(=O)(=O)[O-])S(=O)(=O)[O-])C=C3"}, {"compound_id": 3244873, "pref_name": "2-METHOXY-3,5,6-TRICHLOROPYRIDINE", "inchikey": "RLIVUWLXZBDMBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl3NO/c1-11-6-4(8)2-3(7)5(9)10-6/h2H,1H3", "smiles": "COc1c(Cl)cc(Cl)c(Cl)n1"}, {"compound_id": 3213908, "pref_name": "N1-(2-METHOXY-4-METHYLBENZYL)-N2-(2-(PYRIDIN-2-YL)ETHYL)OXALAMIDE", "inchikey": "DWXUCYSOIKPLJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O3/c1-13-6-7-14(16(11-13)24-2)12-21-18(23)17(22)20-10-8-15-5-3-4-9-19-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)(H,21,23)", "smiles": "O=C(NCc1ccc(cc1OC)C)C(=O)NCCc2ncccc2"}, {"compound_id": 3452761, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-PENTANAMIDOPROPANETHIOATE", "inchikey": "RUMJEUFEXYMHMN-ZWKOTPCHSA-N", "inchi": "InChI=1S/C23H29NO2S/c1-4-5-11-22(25)24-18(3)23(26)27-17(2)16-19-12-14-21(15-13-19)20-9-7-6-8-10-20/h6-10,12-15,17-18H,4-5,11,16H2,1-3H3,(H,24,25)/t17-,18+/m0/s1", "smiles": "CCCCC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(cc1)c2ccccc2"}, {"compound_id": 3451600, "pref_name": "N-(4-(2,6-DICHLOROQUINOLIN-3-YL)-6-(4-METHOXYPHENYL)PYRIMIDIN-2-YL)-2-MORPHOLINOACETAMIDE", "inchikey": "OFVTXOFQPIWEEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23Cl2N5O3/c1-35-19-5-2-16(3-6-19)22-14-23(20-13-17-12-18(27)4-7-21(17)29-25(20)28)31-26(30-22)32-24(34)15-33-8-10-36-11-9-33/h2-7,12-14H,8-11,15H2,1H3,(H,30,31,32,34)", "smiles": "COc1ccc(cc1)c2cc(nc(NC(=O)CN3CCOCC3)n2)c4cc5cc(Cl)ccc5nc4Cl"}, {"compound_id": 3205991, "pref_name": "1,5-DIAMINO-4,8-DIHYDROXY(4-METHOXYPHENYL)ANTHRAQUINONE", "inchikey": "XDWMUDQKNPIWDS-UHFFFAOYSA-N", "inchi": "InChI=1/C21H16N2O5/c1-28-10-4-2-9(3-5-10)11-8-14(25)17-18(19(11)23)21(27)16-13(24)7-6-12(22)15(16)20(17)26/h2-8,24-25H,22-23H2,1H3", "smiles": "O=C1C2=C(O)C=C(C=3C=CC(OC)=CC3)C(N)=C2C(=O)C=4C(O)=CC=C(N)C14"}, {"compound_id": 3219568, "pref_name": "DIPOTASSIUM 4-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-6-[[1-(3-CHLORO-4-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]TOLUENE-3-SULPHONATE", "inchikey": "IWEHIFRMLAYGSG-UHFFFAOYSA-L", "inchi": "InChI=1/C21H15Cl2F2N7O7S2.2K/c1-8-5-15(41(37,38)39)13(26-19-16(23)18(24)27-21(25)28-19)7-12(8)29-30-17-9(2)31-32(20(17)33)10-3-4-14(11(22)6-10)40(34,35)36;;/h3-7,17H,1-2H3,(H,26,27,28)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[K+].[K+].O=C1N(N=C(C)C1N=NC=2C=C(NC=3N=C(F)N=C(F)C3Cl)C(=CC2C)S(=O)(=O)[O-])C4=CC=C(C(Cl)=C4)S(=O)(=O)[O-]"}, {"compound_id": 3248238, "pref_name": "(S)-N,N-DIETHYL-1-(4-FLUOROBENZOYL)-5-OXOPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "UWCLQNOADLPZHJ-ZDUSSCGKSA-N", "inchi": "InChI=1/C16H19FN2O3/c1-3-18(4-2)16(22)13-9-10-14(20)19(13)15(21)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3", "smiles": "O=C(C1=CC=C(F)C=C1)N2C(=O)CCC2C(=O)N(CC)CC"}, {"compound_id": 3223072, "pref_name": "BIS(2-ETHYLHEXYL) PHOSPHONATE", "inchikey": "HZIUHEQKVCPTAJ-UHFFFAOYNA-N", "inchi": "InChI=1S/C16H34O3P/c1-5-9-11-15(7-3)13-18-20(17)19-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3/q+1/t15-,16+", "smiles": "CCCCC(CC)CO[P+](=O)OCC(CC)CCCC"}, {"compound_id": 3458067, "pref_name": "4-{[2'-(5-METHYL-1,3,4-OXADIAZOL-2-YL)BIPHENYL-4-YL]METHYL}MORPHOLINE", "inchikey": "PONVYQWSVWRTNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O2/c1-15-21-22-20(25-15)19-5-3-2-4-18(19)17-8-6-16(7-9-17)14-23-10-12-24-13-11-23/h2-9H,10-14H2,1H3", "smiles": "Cc1oc(nn1)c2ccccc2c3ccc(CN4CCOCC4)cc3"}, {"compound_id": 3228589, "pref_name": "THYMIDINE 3'-BENZOATE", "inchikey": "CZRPYTUJUAJMJJ-BFHYXJOUSA-N", "inchi": "InChI=1/C17H18N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(13(9-20)24-14)25-16(22)11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23)", "smiles": "O=C(OC1CC(OC1CO)N2C=C(C(=O)NC2=O)C)C=3C=CC=CC3"}, {"compound_id": 3447636, "pref_name": "TEUGIN", "inchikey": "JKNRUJAHBRZVTP-VFVLLFFMSA-N", "inchi": "InChI=1S/C20H22O7/c1-10-4-16(22)20-9-26-17(23)13(20)5-12(21)6-15(20)19(10)7-14(27-18(19)24)11-2-3-25-8-11/h2-3,5,8,10,12,14-16,21-22H,4,6-7,9H2,1H3/t10-,12-,14+,15-,16-,19-,20+/m1/s1", "smiles": "C[C@@H]1C[C@@H](O)[C@@]23COC(=O)C2=C[C@@H](O)C[C@@H]3[C@@]14C[C@H](OC4=O)c5cocc5"}, {"compound_id": 3242088, "pref_name": "DESMETHYLENE TADALAFIL", "inchikey": "HZSPPSAESSMSNY-FOIQADDNSA-N", "inchi": "InChI=1S/C21H19N3O4/c1-23-10-18(27)24-15(21(23)28)9-13-12-4-2-3-5-14(12)22-19(13)20(24)11-6-7-16(25)17(26)8-11/h2-8,15,20,22,25-26H,9-10H2,1H3/t15-,20-/m1/s1", "smiles": "CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC(=C(C=C4)O)O)NC5=CC=CC=C35"}, {"compound_id": 3457854, "pref_name": "(S,E)-2,6-DIAMINO-N-(5-(3-(FURAN-2-YL)ACRYLAMIDO)-2-HYDROXYPHENYL)HEXANAMIDE HYDROCHLORIDE", "inchikey": "VWPUKQOYOMJEFG-GEPMGIHQSA-N", "inchi": "InChI=1S/C19H24N4O4.ClH/c20-10-2-1-5-15(21)19(26)23-16-12-13(6-8-17(16)24)22-18(25)9-7-14-4-3-11-27-14;/h3-4,6-9,11-12,15,24H,1-2,5,10,20-21H2,(H,22,25)(H,23,26);1H/b9-7+;/t15-;/m0./s1", "smiles": "Cl.NCCCC[C@H](N)C(=O)Nc1cc(NC(=O)\\C=C\\c2occc2)ccc1O"}, {"compound_id": 3200423, "pref_name": "(2E,4E)-2,4-HEXADIENAL", "inchikey": "BATOPAZDIZEVQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3", "smiles": "CC=CC=CC=O"}, {"compound_id": 3196499, "pref_name": "(2S,3S,4S,5R)-6-[3-[(E)-1-[4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL]-2-PHENYLBUT-1-ENYL]PHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "LLJQVSGWCSTGGW-AITOGICDSA-N", "inchi": "InChI=1S/C32H37NO8/c1-4-25(20-9-6-5-7-10-20)26(21-13-15-23(16-14-21)39-18-17-33(2)3)22-11-8-12-24(19-22)40-32-29(36)27(34)28(35)30(41-32)31(37)38/h5-16,19,27-30,32,34-36H,4,17-18H2,1-3H3,(H,37,38)/b26-25+/t27-,28-,29+,30-,32?/m0/s1", "smiles": "CC/C(=C(/c1ccc(cc1)OCCN(C)C)c1cccc(c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)/c1ccccc1"}, {"compound_id": 3453199, "pref_name": "3-[(4-PHENYLPIPERAZIN-1-YL)METHYL]-5-(PYRIDIN-4-YL)-1,3,4-OXADIAZOLE-2(3H)THIONE", "inchikey": "BYQYVIGUOJDGIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N5OS/c25-18-23(20-17(24-18)15-6-8-19-9-7-15)14-21-10-12-22(13-11-21)16-4-2-1-3-5-16/h1-9H,10-14H2", "smiles": "S=C1OC(=NN1CN2CCN(CC2)c3ccccc3)c4ccncc4"}, {"compound_id": 3451582, "pref_name": "2-(5-BROMO-2-(3-CHLOROBENZYLOXY)BENZYLIDENE)HYDRAZINECARBOXIMIDAMIDE", "inchikey": "QSYFAWJUGSHLIQ-DNTJNYDQSA-N", "inchi": "InChI=1S/C15H14BrClN4O/c16-12-4-5-14(11(7-12)8-20-21-15(18)19)22-9-10-2-1-3-13(17)6-10/h1-8H,9H2,(H4,18,19,21)/b20-8+", "smiles": "NC(=N)N\\N=C\\c1cc(Br)ccc1OCc2cccc(Cl)c2"}, {"compound_id": 3216684, "pref_name": "(3,4-DIMETHYLPHENYL)HYDRAZINE HYDROCHLORIDE (1:1)", "inchikey": "ACHREEHAAAECOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-6-3-4-8(10-9)5-7(6)2/h3-5,10H,9H2,1-2H3", "smiles": "[H+].[Cl-].Cc1ccc(NN)cc1C"}, {"compound_id": 3254119, "pref_name": "TRISODIUM 7-HYDROXY-8-[[4-[1-[4-[(1-HYDROXY-4-SULPHONATO-2-NAPHTHYL)AZO]PHENYL]CYCLOHEXYL]PHENYL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "NWOFPTMLQCEISY-UHFFFAOYSA-K", "inchi": "InChI=1/C38H32N4O11S3.3Na/c43-32-17-8-23-20-28(54(45,46)47)21-34(56(51,52)53)35(23)36(32)42-40-27-15-11-25(12-16-27)38(18-4-1-5-19-38)24-9-13-26(14-10-24)39-41-31-22-33(55(48,49)50)29-6-2-3-7-30(29)37(31)44;;;/h2-3,6-17,20-22,43-44H,1,4-5,18-19H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(O)C(N=NC3=CC=C(C=C3)C4(C5=CC=C(N=NC=6C=C(C=7C=CC=CC7C6O)S(=O)(=O)[O-])C=C5)CCCCC4)=C2C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3457212, "pref_name": "(S)-METHYL 2-(3-(2,4-DICHLOROPHENYL)ACRYLAMIDO)-3-PHENYLPROPANOATE", "inchikey": "QLYVLLHUCFGABP-VMSUTVGLSA-N", "inchi": "InChI=1S/C19H17Cl2NO3/c1-25-19(24)17(11-13-5-3-2-4-6-13)22-18(23)10-8-14-7-9-15(20)12-16(14)21/h2-10,12,17H,11H2,1H3,(H,22,23)/b10-8+/t17-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)\\C=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3214391, "pref_name": "2-OXIRANECARBOXYLIC ACID, 3-(4-METHOXYPHENYL)-, METHYL ESTER", "inchikey": "CVZUMGUZDAWOGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c1-13-8-5-3-7(4-6-8)9-10(15-9)11(12)14-2/h3-6,9-10H,1-2H3", "smiles": "COC(=O)C1OC1c1ccc(OC)cc1"}, {"compound_id": 3208104, "pref_name": "TRITIOZINE", "inchikey": "MVOUIYUWRXPNKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO4S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(20)15-4-6-19-7-5-15/h8-9H,4-7H2,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)C(=S)N1CCOCC1"}, {"compound_id": 3260960, "pref_name": "3-PHENYLPROPYL METHACRYLATE", "inchikey": "RXXZODOCQIRRQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,1,6,9-10H2,2H3", "smiles": "CC(=C)C(=O)OCCCc1ccccc1"}, {"compound_id": 3437889, "pref_name": "4-[((Z)-2,4-DIOXO-5-((PYRIDINE-4-YL)METHYLENE)THIAZOLIDIN-3YL)METHYL]BENZOIC ACID", "inchikey": "OAOUGLYMQTZFAL-ZROIWOOFSA-N", "inchi": "InChI=1S/C17H12N2O4S/c20-15-14(9-11-5-7-18-8-6-11)24-17(23)19(15)10-12-1-3-13(4-2-12)16(21)22/h1-9H,10H2,(H,21,22)/b14-9-", "smiles": "OC(=O)c1ccc(CN2C(=O)S\\C(=C/c3ccncc3)\\C2=O)cc1"}, {"compound_id": 3246805, "pref_name": "2,4,6-TRIS(DICHLOROMETHYL)-1,3,5-TRIOXANE", "inchikey": "WHRHHWJTZCPFFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl6O3/c7-1(8)4-13-5(2(9)10)15-6(14-4)3(11)12/h1-6H/t4-,5-,6-", "smiles": "ClC(Cl)C1OC(OC(O1)C(Cl)Cl)C(Cl)Cl"}, {"compound_id": 3450451, "pref_name": "1-(4-FLUOROPHENYL)-3-(3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "SJRIIEVLCFGBBR-RUDMXATFSA-N", "inchi": "InChI=1S/C15H10FNO3/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(10-11)17(19)20/h1-10H/b9-4+", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\C(=O)c2ccc(F)cc2)c1"}, {"compound_id": 3261666, "pref_name": "TRIMETHYLTIN", "inchikey": "UKHQRARQNZOXRL-UHFFFAOYSA-N", "inchi": "InChI=1S/3CH3.Sn.H/h3*1H3;;", "smiles": "C[SnH](C)C"}, {"compound_id": 3435614, "pref_name": "(E)-METHYL 2-(2-((3-(4-CHLOROPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "WHGXNQFPSLPVHA-LKUDQCMESA-N", "inchi": "InChI=1S/C22H22ClN3O4/c1-14-19(15-9-11-17(23)12-10-15)24-26(2)21(14)30-13-16-7-5-6-8-18(16)20(25-29-4)22(27)28-3/h5-12H,13H2,1-4H3/b25-20+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(Cl)cc3"}, {"compound_id": 3219429, "pref_name": "N,N-DIMETHYL-N'-2-PYRIDYLPROPANE-1,3-DIAMINE", "inchikey": "ATZQBNIEZZBOAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3/c1-13(2)9-5-8-12-10-6-3-4-7-11-10/h3-4,6-7H,5,8-9H2,1-2H3,(H,11,12)", "smiles": "CN(C)CCCNc1ccccn1"}, {"compound_id": 3460967, "pref_name": "2-(2,3-DIOXOINDOLIN-1-YL)-N-PHENYLACETAMIDE ", "inchikey": "GBSHWBDNWCRCJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O3/c19-14(17-11-6-2-1-3-7-11)10-18-13-9-5-4-8-12(13)15(20)16(18)21/h1-9H,10H2,(H,17,19)", "smiles": "O=C(CN1C(=O)C(=O)c2ccccc12)Nc3ccccc3"}, {"compound_id": 3456759, "pref_name": "1-(3,4-DIHYDRO-3-M-TOLYL-2-(1H-1,2,4-TRIAZOL-1-YL)QUINAZOLIN-4-YL)-3,3-DIMETHYLBUTAN-2-ONE", "inchikey": "VSYIKTIAAVDIJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O/c1-16-8-7-9-17(12-16)28-20(13-21(29)23(2,3)4)18-10-5-6-11-19(18)26-22(28)27-15-24-14-25-27/h5-12,14-15,20H,13H2,1-4H3", "smiles": "Cc1cccc(c1)N2C(CC(=O)C(C)(C)C)c3ccccc3N=C2n4cncn4"}, {"compound_id": 3211795, "pref_name": "(2Z,7Z)-5-HYDROXYDECA-2,7-DIENOIC ACID", "inchikey": "MCZMHZXLVYUIFV-UBNNFMAXSA-N", "inchi": "InChI=1/C10H16O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h3-5,8-9,11H,2,6-7H2,1H3,(H,12,13)", "smiles": "O=C(O)C=CCC(O)CC=CCC"}, {"compound_id": 3457480, "pref_name": "TRANS-[3-(1,3-BENZODIOXOL-5-YL)PROP-2-EN-1-YLIDENE]-6-CHLORO-1,3-BENZOTHIAZOL-2-AMINE", "inchikey": "XHUHFSYRFSLCBV-HVCOGCEVSA-N", "inchi": "InChI=1S/C17H11ClN2O2S/c18-12-4-5-13-16(9-12)23-17(20-13)19-7-1-2-11-3-6-14-15(8-11)22-10-21-14/h1-9H,10H2/b2-1+,19-7+", "smiles": "Clc1ccc2nc(\\N=C\\C=C\\c3ccc4OCOc4c3)sc2c1"}, {"compound_id": 3460558, "pref_name": "4-(4'-BENZYLOXYPHENYL-2'-HYDROXY)-6-(2''-CHLOROPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "CCGCBYXVNGWBDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18ClN3O2/c24-19-9-5-4-8-17(19)20-13-21(27-23(25)26-20)18-11-10-16(12-22(18)28)29-14-15-6-2-1-3-7-15/h1-13,28H,14H2,(H2,25,26,27)", "smiles": "Nc1nc(cc(n1)c2ccccc2Cl)c3ccc(OCc4ccccc4)cc3O"}, {"compound_id": 3435463, "pref_name": "ETHYL 2-(6-(5,6-DICHLORO-1,3-DIOXOISOINDOLIN-2-YL)-7-FLUORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)ACETATE", "inchikey": "AJFUHIDQHDWDPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13Cl2FN2O6/c1-2-30-18(27)7-24-15-6-14(13(23)5-16(15)31-8-17(24)26)25-19(28)9-3-11(21)12(22)4-10(9)20(25)29/h3-6H,2,7-8H2,1H3", "smiles": "CCOC(=O)CN1C(=O)COc2cc(F)c(cc12)N3C(=O)c4cc(Cl)c(Cl)cc4C3=O"}, {"compound_id": 3262356, "pref_name": "3,4-DIHYDROBENZ(A)ANTHRACEN-1(2H)-ONE", "inchikey": "LVBDYVLCOBUBNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h1-2,4-5,8-11H,3,6-7H2", "smiles": "O=C1CCCc2c1c1cc3ccccc3cc1cc2"}, {"compound_id": 3259041, "pref_name": "[D-ASP\u00b3]MC-RABA", "inchikey": "BIUWGLKOUISESS-LQCHMJEGSA-N", "inchi": "InChI=1S/C46H68N10O12/c1-9-31-42(62)52-32(18-17-25(2)22-26(3)36(68-8)23-30-14-11-10-12-15-30)27(4)39(59)54-34(44(64)65)19-20-38(58)56(7)29(6)41(61)50-28(5)40(60)53-33(16-13-21-49-46(47)48)43(63)55-35(45(66)67)24-37(57)51-31/h10-12,14-15,17-18,22,26-28,31-36H,6,9,13,16,19-21,23-24H2,1-5,7-8H3,(H,50,61)(H,51,57)(H,52,62)(H,53,60)(H,54,59)(H,55,63)(H,64,65)(H,66,67)(H4,47,48,49)/b18-17+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CC)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3218787, "pref_name": "7,8-DIHYDROXY CALONECTRIN", "inchikey": "JSKXQQKSUOVSKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3", "smiles": "CC1=CC2C(C(C1O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)COC(=O)C"}, {"compound_id": 3439716, "pref_name": "4-(3-ETHOXYBENZYLIDENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE", "inchikey": "CRDQZDNXVCYBKA-KGENOOAVSA-N", "inchi": "InChI=1S/C20H21N3O2/c1-4-25-18-12-8-9-16(13-18)14-21-19-15(2)22(3)23(20(19)24)17-10-6-5-7-11-17/h5-14H,4H2,1-3H3/b21-14+", "smiles": "CCOc1cccc(\\C=N\\C2=C(C)N(C)N(C2=O)c3ccccc3)c1"}, {"compound_id": 3220116, "pref_name": "METHANE, DIBROMOFLUORO-", "inchikey": "LTUTVFXOEGMHMP-UHFFFAOYSA-N", "inchi": "InChI=1S/CHBr2F/c2-1(3)4/h1H", "smiles": "FC(Br)Br"}, {"compound_id": 3208947, "pref_name": "MALTOL ISOBUTYRATE", "inchikey": "VSBHYRPUJHEOBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3", "smiles": "CC(C)C(=O)OC1=C(C)OC=CC1=O"}, {"compound_id": 3454762, "pref_name": "(E)-METHYL 2-(2-((2-(4-CHLORO-2-METHYLPHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "YBTPJIXVLHFLLX-QGOAFFKASA-N", "inchi": "InChI=1S/C24H21ClF3N3O4/c1-14-10-16(25)8-9-19(14)29-23-30-20(24(26,27)28)11-21(31-23)35-12-15-6-4-5-7-17(15)18(13-33-2)22(32)34-3/h4-11,13H,12H2,1-3H3,(H,29,30,31)/b18-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3ccc(Cl)cc3C)n2)C(F)(F)F"}, {"compound_id": 3219570, "pref_name": "[R-(R*,R*)]-3,3'-DITHIOBIS[2-AMINO-N-(4-NITROPHENYL)PROPIONAMIDE]", "inchikey": "UDNQCHDHUMEZRM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N6O6S2/c19-15(17(25)21-11-1-5-13(6-2-11)23(27)28)9-31-32-10-16(20)18(26)22-12-3-7-14(8-4-12)24(29)30/h1-8,15-16H,9-10,19-20H2,(H,21,25)(H,22,26)", "smiles": "O=C(NC1=CC=C(C=C1)N(=O)=O)C(N)CSSCC(N)C(=O)NC2=CC=C(C=C2)N(=O)=O"}, {"compound_id": 3432187, "pref_name": "SID24788294 ", "inchikey": "GGEJXUXPXPVWNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO4/c19-15-13-8-4-5-9-14(13)16(20)18(15)10-11-22-17(21)12-6-2-1-3-7-12/h1-9H,10-11H2", "smiles": "O=C(OCCN1C(=O)c2ccccc2C1=O)c3ccccc3"}, {"compound_id": 3444293, "pref_name": "2-METHYLPHENYLHYDRAZONO-1H-TETRAZOL-5-YL-ACETONITRILE", "inchikey": "QAAAQXFCNRTIHR-UKTHLTGXSA-N", "inchi": "InChI=1S/C10H9N7/c1-7-4-2-3-5-8(7)12-13-9(6-11)10-14-16-17-15-10/h2-5,12H,1H3,(H,14,15,16,17)/b13-9+", "smiles": "Cc1ccccc1N\\N=C(/C#N)\\c2nnn[nH]2"}, {"compound_id": 3226858, "pref_name": "SODIUM 1-METHYL 10-(SULPHOOXY)OCTADECANOATE", "inchikey": "XARKOXAKILDMOE-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38O6S.Na/c1-3-4-5-6-9-12-15-18(25-26(21,22)23)16-13-10-7-8-11-14-17-19(20)24-2;/h18H,3-17H2,1-2H3,(H,21,22,23);/q;+1", "smiles": "[Na+].O=C(OC)CCCCCCCCC(OS(=O)(=O)O)CCCCCCCC"}, {"compound_id": 3210888, "pref_name": "L-CYSTEINE HYDROCHLORIDE", "inchikey": "IFQSXNOEEPCSLW-DKWTVANSSA-N", "inchi": "InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m0./s1", "smiles": "Cl.NC(CS)C(O)=O"}, {"compound_id": 3234235, "pref_name": "CYCLOPREGNOL", "inchikey": "UGIARLNNAPRCPF-VMOOXPTGSA-N", "inchi": "InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13?,14-,15+,16-,17-,18+,19+,20+,21?/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C45CC4CC[C@]5(C)[C@H]3CC[C@]12C"}, {"compound_id": 3230186, "pref_name": "DODECAHYDRO-1,1-DIMETHYL-1H-NAPHTHO[1,2-C]PYRAN", "inchikey": "KDPFJSKAMCNRLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O/c1-15(2)14-12(9-10-16-15)8-7-11-5-3-4-6-13(11)14/h11-14H,3-10H2,1-2H3", "smiles": "O1CCC2CCC3CCCCC3C2C1(C)C"}, {"compound_id": 3246931, "pref_name": "TETRAHYDRO-3,5-DIHYDROXY-2-[[(1-OXOOCTADECYL)OXY]METHYL]-2H-PYRAN-4-YL STEARATE", "inchikey": "PPXRWADJRFKXFV-UHFFFAOYSA-N", "inchi": "InChI=1/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)48-36-38-41(46)42(37(43)35-47-38)49-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-43,46H,3-36H2,1-2H3", "smiles": "O=C(OCC1OCC(O)C(OC(=O)CCCCCCCCCCCCCCCCC)C1O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3202744, "pref_name": "LAURENOBIOLIDE", "inchikey": "ORJVLIMAQARNOU-SYJZYFECSA-N", "smiles": "C/C/1=C/[C@H]([C@H]2[C@H](C/C(=CCC1)/C)OC(=O)C2=C)OC(=O)C"}, {"compound_id": 3221655, "pref_name": "1-[4-[(ACETYLAMINO)SULPHONYL]BUTYL]-2-[2-[2-(4-CHLOROPHENYL)-1-METHYL-1H-INDOL-3-YL]VINYL]-5-(METHOXYCARBONYL)-3,3-DIMETHYL-3H-INDOLIUM BROMIDE", "inchikey": "GURULCOTEMRHIX-UHFFFAOYSA-N", "inchi": "InChI=1/C35H36ClN3O5S.BrH/c1-23(40)37-45(42,43)21-9-8-20-39-31-18-14-25(34(41)44-5)22-29(31)35(2,3)32(39)19-17-28-27-10-6-7-11-30(27)38(4)33(28)24-12-15-26(36)16-13-24;/h6-7,10-19,22H,8-9,20-21H2,1-5H3;1H", "smiles": "[Br-].O=C(OC)C=1C=CC2=C(C1)C(C(C=CC=3C=4C=CC=CC4N(C3C=5C=CC(Cl)=CC5)C)=[N+]2CCCCS(=O)(=O)NC(=O)C)(C)C"}, {"compound_id": 2123438, "pref_name": "CHLORPROMAZINE", "inchikey": "ZPEIMTDSQAKGNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21"}, {"compound_id": 3427647, "pref_name": "3-HYDROXY-3-TRIFLUOROMETHYL-1,3-DIHYDRO-INDOL-2-ONE ", "inchikey": "GDDKVRXIZHLJJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6F3NO2/c10-9(11,12)8(15)5-3-1-2-4-6(5)13-7(8)14/h1-4,15H,(H,13,14)", "smiles": "OC1(C(=O)Nc2ccccc12)C(F)(F)F"}, {"compound_id": 3227935, "pref_name": "3-ETHYL-2-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)PROP-1-ENYL]BENZOTHIAZOLIUM BROMIDE", "inchikey": "XMMSIZBVTLPHSO-UHFFFAOYSA-M", "inchi": "InChI=1/C21H21N2S2.BrH/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[Br-].S1C=2C=CC=CC2N(C1=CC=CC=3SC=4C=CC=CC4[N+]3CC)CC"}, {"compound_id": 3435327, "pref_name": "(2,4-DICHLOROBENZYLIDENE)FURAN-2-YLAMINE", "inchikey": "VPVCLRVZBRJPGR-VGOFMYFVSA-N", "inchi": "InChI=1S/C11H7Cl2NO/c12-9-4-3-8(10(13)6-9)7-14-11-2-1-5-15-11/h1-7H/b14-7+", "smiles": "Clc1ccc(\\C=N\\c2occc2)c(Cl)c1"}, {"compound_id": 3433532, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(E)-KETOXIME N-O-PROPYL ETHER", "inchikey": "SEOGVJVYNBGYPK-XYJQQDCNSA-N", "inchi": "InChI=1S/C16H27NO/c1-6-12-18-17-14(3)9-10-15-13(2)8-7-11-16(15,4)5/h8-10,15H,6-7,11-12H2,1-5H3/b10-9+,17-14+", "smiles": "CCCO\\N=C(/C)\\C=C\\C1C(=CCCC1(C)C)C"}, {"compound_id": 3122881, "pref_name": "THIARABINE", "inchikey": "GAKJJSAXUFZQTL-CCXZUQQUSA-N", "inchi": "InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1", "smiles": "Nc1ccn([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1"}, {"compound_id": 3460849, "pref_name": "(Z)-3-BROMO-4-(3-(4-CHLOROPHENYL)1-PHENYL-1H-PYRAZOL-4-YL)BUT-3-EN-2-ONE", "inchikey": "WYWZZRMNYVBIFW-WQRHYEAKSA-N", "inchi": "InChI=1S/C19H14BrClN2O/c1-13(24)18(20)11-15-12-23(17-5-3-2-4-6-17)22-19(15)14-7-9-16(21)10-8-14/h2-12H,1H3/b18-11-", "smiles": "CC(=O)\\C(=C\\c1cn(nc1c2ccc(Cl)cc2)c3ccccc3)\\Br"}, {"compound_id": 3427605, "pref_name": "(S)-N-(2-(3-CHLOROPHENYL)-4-(4-PHENETHYLPIPERIDIN-1-YL)BUTYL)-N-METHYLBENZENESULFONAMIDE ", "inchikey": "GILLIBKHPUQVNU-MUUNZHRXSA-N", "inchi": "InChI=1S/C30H37ClN2O2S/c1-32(36(34,35)30-13-6-3-7-14-30)24-28(27-11-8-12-29(31)23-27)19-22-33-20-17-26(18-21-33)16-15-25-9-4-2-5-10-25/h2-14,23,26,28H,15-22,24H2,1H3/t28-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC(CCc2ccccc2)CC1)c3cccc(Cl)c3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3215321, "pref_name": "2-CHLORONONAN-1-OIC ACID", "inchikey": "BPPQZFLRCMEVEC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17ClO2/c1-2-3-4-5-6-7-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12)", "smiles": "O=C(O)C(Cl)CCCCCCC"}, {"compound_id": 3236508, "pref_name": "2,2'-[[3-ACETAMIDO-4-[(4-NITROPHENYL)AZO]PHENYL]IMINO]DIETHYL DIACETATE", "inchikey": "SOWPUZMDITYESQ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H25N5O7/c1-15(28)23-22-14-20(26(10-12-33-16(2)29)11-13-34-17(3)30)8-9-21(22)25-24-18-4-6-19(7-5-18)27(31)32/h4-9,14H,10-13H2,1-3H3,(H,23,28)", "smiles": "O=C(OCCN(C1=CC=C(N=NC2=CC=C(C=C2)[N+](=O)[O-])C(=C1)NC(=O)C)CCOC(=O)C)C"}, {"compound_id": 3437768, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(1H PYRROLE-2-YL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "AUORCXZRVCYGAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4O7S/c1-3-28-17(23)15-13(11-7-5-9-19-11)22(21-25)14(12-8-6-10-20-12)16(30(15,26)27)18(24)29-4-2/h5-10,13-16,19-20H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2ccc[nH]2)c3ccc[nH]3"}, {"compound_id": 3236228, "pref_name": "6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-ACETALDEHYDE", "inchikey": "BLKPFVWYBFDTPX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,6,9-10H,4-5,7H2,1-2H3", "smiles": "O=CCC1=CCC2CC1C2(C)C"}, {"compound_id": 3233108, "pref_name": "RHODANINE, 3-BUTYL-", "inchikey": "UTUUGODMVOQPEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NOS2/c1-2-3-4-8-6(9)5-11-7(8)10/h2-5H2,1H3", "smiles": "CCCCN1C(=O)CSC1=S"}, {"compound_id": 3206946, "pref_name": "3-[[[4-[3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]PHENYL]SULPHONYL]AMINO]PROPYLTRIMETHYLAMMONIUM METHYL SULPHATE", "inchikey": "VTVOEOHRHUFALE-UHFFFAOYSA-M", "inchi": "InChI=1/C21H28ClN4O2S.CH4O4S/c1-26(2,3)16-4-14-23-29(27,28)20-11-9-19(10-12-20)25-15-13-21(24-25)17-5-7-18(22)8-6-17;1-5-6(2,3)4/h5-12,23H,4,13-16H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=S(=O)([O-])OC.O=S(=O)(NCCC[N+](C)(C)C)C1=CC=C(C=C1)N2N=C(C=3C=CC(Cl)=CC3)CC2"}, {"compound_id": 3208702, "pref_name": "PACHYSAMINE E", "inchikey": "MGEUOPIPYIANSI-JSAOENQUSA-N", "inchi": "InChI=1S/C28H48N2O/c1-18(2)16-26(31)29-21-12-14-27(4)20(17-21)8-9-22-24-11-10-23(19(3)30(6)7)28(24,5)15-13-25(22)27/h16,19-25H,8-15,17H2,1-7H3,(H,29,31)/t19-,20-,21+,22-,23+,24-,25-,27-,28+/m0/s1", "smiles": "C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)NC(=O)C=C(C)C)C)C)N(C)C"}, {"compound_id": 3210720, "pref_name": "5-ISOPROPENYL-\u00df,2-DIMETHYLCYCLOPENT-1-ENE-1-PROPYL ACETATE", "inchikey": "RCULSNWXGDTJBO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-10(2)14-7-6-12(4)15(14)8-11(3)9-17-13(5)16/h11,14H,1,6-9H2,2-5H3", "smiles": "O=C(OCC(C)CC1=C(C)CCC1C(=C)C)C"}, {"compound_id": 3436092, "pref_name": "(R)-11-AMINO-12-(4-FLUOROPHENYL)-3,3-DIMETHYL-2,3,4,7,8,9,10,12-OCTAHYDRO-1H-CHROMENO[2,3-B]QUINOLIN-1-ONE", "inchikey": "SYLIQOKJWDYHQG-IBGZPJMESA-N", "inchi": "InChI=1S/C24H25FN2O2/c1-24(2)11-17(28)20-18(12-24)29-23-21(19(20)13-7-9-14(25)10-8-13)22(26)15-5-3-4-6-16(15)27-23/h7-10,19H,3-6,11-12H2,1-2H3,(H2,26,27)/t19-/m0/s1", "smiles": "CC1(C)CC(=O)C2=C(C1)Oc3nc4CCCCc4c(N)c3[C@H]2c5ccc(F)cc5"}, {"compound_id": 3231740, "pref_name": "3-CHLOROPHENYLGLYCOLIC ACID", "inchikey": "SAMVPMGKGGLIPF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7ClO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)", "smiles": "O=C(O)C(O)C=1C=CC=C(Cl)C1"}, {"compound_id": 3209436, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-DIHYDROXY-2-[(2-METHOXYETHYL)AMINO]-", "inchikey": "OWPAMDNNHHBXRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO5/c1-23-7-6-18-11-8-12(19)13-14(17(11)22)16(21)10-5-3-2-4-9(10)15(13)20/h2-5,8,18-19,22H,6-7H2,1H3", "smiles": "COCCNc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O"}, {"compound_id": 3249931, "pref_name": "TETRADECANOIC ACID, HEXYL ESTER", "inchikey": "JIFCVUWJQMDNTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20(21)22-19-17-8-6-4-2/h3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)OCCCCCC"}, {"compound_id": 3230108, "pref_name": "ACETIC ANHYDRIDE", "inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3", "smiles": "CC(=O)OC(C)=O"}, {"compound_id": 3447200, "pref_name": "METHYL 1-(2-(3,5-DICHLOROPHENYL)PROPAN-2-YL)-4-(DIFLUOROMETHYL)-2-OXO-3-PHENYL-2,3-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "OIFGOKLGYLXUCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19Cl2F2NO3/c1-21(2,14-9-15(23)11-16(24)10-14)27-12-17(18(25)26)22(19(27)28,20(29)30-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3", "smiles": "COC(=O)C1(C(=O)N(C=C1C(F)F)C(C)(C)c2cc(Cl)cc(Cl)c2)c3ccccc3"}, {"compound_id": 3260157, "pref_name": "ETHYL (\u00b1)-BROMOPHENYLACETATE", "inchikey": "BKTKLDMYHTUESO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11BrO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3", "smiles": "CCOC(=O)C(Br)c1ccccc1"}, {"compound_id": 3433598, "pref_name": "TERT-BUTYL 2-(5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "CQBMKFBBKHWVKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21FN2O4S2/c1-21(2,3)28-17(25)10-29-20-23-14-9-15(13(22)8-16(14)30-20)24-18(26)11-6-4-5-7-12(11)19(24)27/h8-9H,4-7,10H2,1-3H3", "smiles": "CC(C)(C)OC(=O)CSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2s1"}, {"compound_id": 3225166, "pref_name": "TRI-M-TOLYL PHOSPHATE", "inchikey": "RMLPZKRPSQVRAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3", "smiles": "Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1"}, {"compound_id": 3259401, "pref_name": "BUTYLMERCAPTOMETHYLPENICILLIN", "inchikey": "AMZJKFHHVQNUPT-JFGNBEQYSA-N", "inchi": "InChI=1S/C14H22N2O4S2/c1-4-5-6-21-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)22-12(9)16/h9-10,12H,4-7H2,1-3H3,(H,15,17)(H,19,20)/t9-,10+,12-/m1/s1", "smiles": "CCCCSCC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O"}, {"compound_id": 3230283, "pref_name": "ALLYL PERFLUOROPENTANOATE", "inchikey": "OUJAXDQRZMGUOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F9O2/c1-2-3-19-4(18)5(9,10)6(11,12)7(13,14)8(15,16)17/h2H,1,3H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC=C"}, {"compound_id": 2320463, "pref_name": "NESBUVIR", "inchikey": "WTDWVLJJJOTABN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)", "smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12"}, {"compound_id": 3437693, "pref_name": "4-((4-(DIMETHYLAMINO)PHENYL)DIAZENYL)-N-(2-(2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHOXY)ETHYL)BENZAMIDE", "inchikey": "JNQHPEGUFHQQLL-OCEACIFDSA-N", "inchi": "InChI=1S/C23H32N4O5/c1-27(2)22-9-7-21(8-10-22)26-25-20-5-3-19(4-6-20)23(29)24-11-13-30-15-17-32-18-16-31-14-12-28/h3-10,28H,11-18H2,1-2H3,(H,24,29)/b26-25+", "smiles": "CN(C)c1ccc(cc1)N=Nc2ccc(cc2)C(=O)NCCOCCOCCOCCO"}, {"compound_id": 3202479, "pref_name": "THIOFANOX-SULFONE", "inchikey": "PZOIECHFNQBYRT-YRNVUSSQSA-N", "inchi": "InChI=1S/C9H18N2O4S/c1-9(2,3)7(6-16(5,13)14)11-15-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7+", "smiles": "CNC(=O)ON=C(/CS(C)(=O)=O)C(C)(C)C"}, {"compound_id": 3206662, "pref_name": "METHYL 5-[BIS(2-METHOXY-2-OXOETHYL)AMINO]-4-CYANO-3-(2-METHOXY-2-OXOETHYL)THIOPHENE-2-CARBOXYLATE", "inchikey": "AYCCQDIBOMUCEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O8S/c1-23-11(19)5-9-10(6-17)15(27-14(9)16(22)26-4)18(7-12(20)24-2)8-13(21)25-3/h5,7-8H2,1-4H3", "smiles": "COC(=O)CN(CC(=O)OC)c1sc(C(=O)OC)c(CC(=O)OC)c1C#N"}, {"compound_id": 3446153, "pref_name": "3-[N-(4-CHLOROPHENYL-2-THIOXO-2,3-DIHYDROTHIAZOL-3-YL)AMINOCARBONYLMETHYL]-2(1H)-QUINOXALINONE", "inchikey": "SLYUGTGEPVVRKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN4O2S2/c20-12-7-5-11(6-8-12)16-10-28-19(27)24(16)23-17(25)9-15-18(26)22-14-4-2-1-3-13(14)21-15/h1-8,10H,9H2,(H,22,26)(H,23,25)", "smiles": "Clc1ccc(cc1)C2=CSC(=S)N2NC(=O)CC3=Nc4ccccc4NC3=O"}, {"compound_id": 3240494, "pref_name": "N-HYDROXYCHRYSENE", "inchikey": "DDEXKYQWZJEPRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13NO/c20-19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11,19-20H", "smiles": "c1ccc2c(c1)ccc1c3ccccc3c(cc21)NO"}, {"compound_id": 3223096, "pref_name": "OCTAHYDRO-7-METHYL-1,4-METHANONAPHTHALEN-6(2H)-ONE", "inchikey": "VWFXPROOUAWFEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-7-4-10-8-2-3-9(5-8)11(10)6-12(7)13/h7-11H,2-6H2,1H3", "smiles": "CC1CC2C3CCC(C3)C2CC1=O"}, {"compound_id": 3429156, "pref_name": "5-HYDROXYMETHYL-FURFURAL", "inchikey": "NOEGNKMFWQHSLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2", "smiles": "OCc1oc(C=O)cc1"}, {"compound_id": 3427155, "pref_name": 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"InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1", "smiles": "C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12"}, {"compound_id": 3228974, "pref_name": "DESMETHYLRANITIDINE", "inchikey": "WZLBVRXZNDXPPW-XYOKQWHBSA-N", "inchi": "InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+", "smiles": "CNCc1ccc(CSCCN/C(=C/N(=O)=O)/NC)o1"}, {"compound_id": 3445292, "pref_name": "1-METHYL-2,6-BIS(P-CHLOROPHENYL)PIPERIDIN-4-ONE O-BENZYLOXIME", "inchikey": "XRYQJPXCHKBFLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24Cl2N2O/c1-29-24(19-7-11-21(26)12-8-19)15-23(28-30-17-18-5-3-2-4-6-18)16-25(29)20-9-13-22(27)14-10-20/h2-14,24-25H,15-17H2,1H3", "smiles": "CN1C(CC(=NOCc2ccccc2)CC1c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3224720, "pref_name": "(9Z,11E)-9,11-OCTADECADIENOIC ACID", "inchikey": "JBYXPOFIGCOSSB-GOJKSUSPSA-N", "inchi": "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-", "smiles": "CCCCCCC=CC=C/CCCCCCCC(O)=O"}, {"compound_id": 3452933, "pref_name": "2-(4-NITROBENZYLIDENE)-7-METHYL-3-OXO-N,5-DIPHENYL-2,3-DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "LIZTUODFJAXCFE-JWGURIENSA-N", "inchi": "InChI=1S/C27H20N4O4S/c1-17-23(25(32)29-20-10-6-3-7-11-20)24(19-8-4-2-5-9-19)30-26(33)22(36-27(30)28-17)16-18-12-14-21(15-13-18)31(34)35/h2-16,24H,1H3,(H,29,32)/b22-16-", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C/c3ccc(cc3)[N+](=O)[O-])\\C2=O)c4ccccc4)C(=O)Nc5ccccc5"}, {"compound_id": 3242969, "pref_name": "{[5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3,4-DIHYDROXYOXOLAN-2-YL]METHOXY}({HYDROXY[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]PHOSPHORYL}OXY)PHOSPHINIC ACID", "inchikey": "DQQDLYVHOTZLOR-OCIMBMBZSA-N", "inchi": "InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1", "smiles": "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1"}, {"compound_id": 3237202, "pref_name": "ENDO-1-(4-BICYCLO[2.2.1]HEPT-2-YLPHENYL)ETHAN-1-ONE", "inchikey": "RIQCUGGXKQATJX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18O/c1-10(16)12-4-6-13(7-5-12)15-9-11-2-3-14(15)8-11/h4-7,11,14-15H,2-3,8-9H2,1H3", "smiles": "O=C(C1=CC=C(C=C1)C2CC3CCC2C3)C"}, {"compound_id": 3200391, "pref_name": "4-CHLORO-A-(CHLOROMETHYL)BENZYL ALCOHOL", "inchikey": "FMVSIWSINRIEKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8Cl2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,11H,5H2", "smiles": "ClC1=CC=C(C=C1)C(O)CCl"}, {"compound_id": 3253286, "pref_name": "BENZOIC ACID, 4-BUTYL-, 4'-PROPYL[1,1'-BIPHENYL]-4-YL ESTER", "inchikey": "SUHTWRQMBLXNFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28O2/c1-3-5-7-21-10-14-24(15-11-21)26(27)28-25-18-16-23(17-19-25)22-12-8-20(6-4-2)9-13-22/h8-19H,3-7H2,1-2H3", "smiles": "CCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)c1ccc(CCC)cc1"}, {"compound_id": 3204843, "pref_name": "AMITEROL", "inchikey": "UWYLQWLJGMLJQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O/c1-3-9(2)14-8-12(15)10-4-6-11(13)7-5-10/h4-7,9,12,14-15H,3,8,13H2,1-2H3", "smiles": "CCC(C)NCC(c1ccc(cc1)N)O"}, {"compound_id": 3435765, "pref_name": "1-(4-CHLOROPHENYL)-3-(QUINOLIN-8-YL)UREA", "inchikey": "GKALFIBLJLALSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O/c17-12-6-8-13(9-7-12)19-16(21)20-14-5-1-3-11-4-2-10-18-15(11)14/h1-10H,(H2,19,20,21)", "smiles": "Clc1ccc(NC(=O)Nc2cccc3cccnc23)cc1"}, {"compound_id": 3454897, "pref_name": "N2-(2,5-DIMETHYLPHENYL)-N3-ISOBUTYL-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "VJGZVVLMAAMQQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4O2/c1-11(2)10-21-19(25)17-18(23-15(6)14(5)22-17)20(26)24-16-9-12(3)7-8-13(16)4/h7-9,11H,10H2,1-6H3,(H,21,25)(H,24,26)", "smiles": "CC(C)CNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3450934, "pref_name": "5-(1-ETHYL-1,2,5,6-TETRAHYDROPYRIDIN-3-YL)-3-METHYL-1,2,4-THIADIAZOLE", "inchikey": "SBPLCTNWFNITLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3S/c1-3-13-6-4-5-9(7-13)10-11-8(2)12-14-10/h5H,3-4,6-7H2,1-2H3", "smiles": "CCN1CCC=C(C1)c2nc(C)ns2"}, {"compound_id": 3208079, "pref_name": "N-[2-(CYCLOHEX-1-EN-1-YL)-2-(4-METHOXYPHENYL)ETHYL]ACETAMIDE", "inchikey": "KBTRXOVQHFGXMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO2/c1-13(19)18-12-17(14-6-4-3-5-7-14)15-8-10-16(20-2)11-9-15/h6,8-11,17H,3-5,7,12H2,1-2H3,(H,18,19)", "smiles": "COC1=CC=C(C=C1)C(CNC(C)=O)C1=CCCCC1"}, {"compound_id": 3207204, "pref_name": "6-CHLOROPYRIDINE-2-CARBONITRILE", "inchikey": "PGZHSVWXFKKCNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2/c7-6-3-1-2-5(4-8)9-6/h1-3H", "smiles": "Clc1cccc(n1)C#N"}, {"compound_id": 3254509, "pref_name": "DIHYDROGEN HEXAFLUOROZIRCONATE(2-)", "inchikey": "DXIGZHYPWYIZLM-UHFFFAOYSA-J", "inchi": "InChI=1S/6FH.Zr/h6*1H;/q;;;;;;+4/p-4", "smiles": "[H+].[H+].F[Zr--](F)(F)(F)(F)F"}, {"compound_id": 3255556, "pref_name": "1,1,3-TRIMETHYL-6-(1,1,3,3-TETRAMETHYLBUTYL)INDAN-5-OL", "inchikey": "VCGAWURZAAIEEA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H32O/c1-13-11-19(5,6)15-10-16(17(21)9-14(13)15)20(7,8)12-18(2,3)4/h9-10,13,21H,11-12H2,1-8H3", "smiles": "OC=1C=C2C(=CC1C(C)(C)CC(C)(C)C)C(C)(C)CC2C"}, {"compound_id": 3258000, "pref_name": "6-PENTADECYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "JZSZJXLPSQTWSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17(19)23-18(20)22-16/h2-15H2,1H3,(H4,19,20,21,22,23)", "smiles": "CCCCCCCCCCCCCCCc1nc(N)nc(N)n1"}, {"compound_id": 3433117, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-P-TOLYLETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "XRKANXPLURZEPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29FN4O2S/c1-16-9-12-19(13-10-16)23(25(32)28-20-7-5-4-6-8-20)31(21-14-11-17(2)22(27)15-21)26(33)24-18(3)29-30-34-24/h9-15,20,23H,4-8H2,1-3H3,(H,28,32)", "smiles": "Cc1ccc(cc1)C(N(C(=O)c2snnc2C)c3ccc(C)c(F)c3)C(=O)NC4CCCCC4"}, {"compound_id": 3457984, "pref_name": "N-(5-(2-(5-BENZYLIDENE-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "VAQMRUCQOIFUAO-GYROMUKQSA-N", "inchi": "InChI=1S/C29H23N5O4S2/c1-18-24(40-28(30-18)31-25(35)20-13-15-22(38-2)16-14-20)26(36)32-33-29-34(21-11-7-4-8-12-21)27(37)23(39-29)17-19-9-5-3-6-10-19/h3-17H,1-2H3,(H,32,36)(H,30,31,35)/b23-17-,33-29-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/S\\C(=C/c4ccccc4)\\C(=O)N3c5ccccc5"}, {"compound_id": 3234436, "pref_name": "C15 ALCOHOL, PREDOMINATELY LINEAR 21 EO", "inchikey": "RWZKGRWKPHUSQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C57H116O22/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-59-18-20-61-22-24-63-26-28-65-30-32-67-34-36-69-38-40-71-42-44-73-46-48-75-50-52-77-54-56-79-57-55-78-53-51-76-49-47-74-45-43-72-41-39-70-37-35-68-33-31-66-29-27-64-25-23-62-21-19-60-17-15-58/h58H,2-57H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3249846, "pref_name": "1-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-4-(2,4,5-TRIFLUOROPHENYL)BUTANE-1,3-DIONE", "inchikey": "QAEDTLFWHIEVPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2", "smiles": "Fc1cc(F)c(CC(=O)CC(=O)N2CCn3c(C2)nnc3C(F)(F)F)cc1F"}, {"compound_id": 3251842, "pref_name": "1-NAPHTHALENEACETIC ACID", "inchikey": "PRPINYUDVPFIRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)", "smiles": "OC(=O)Cc1cccc2ccccc12"}, {"compound_id": 3451595, "pref_name": "2-(5-BROMO-2-(3,4-DIFLUOROBENZYLOXY)BENZYLIDENE)HYDRAZINECARBOXIMIDAMIDE", "inchikey": "POEVJUPNJDEQBE-QPSGOUHRSA-N", "inchi": "InChI=1S/C15H13BrF2N4O/c16-11-2-4-14(10(6-11)7-21-22-15(19)20)23-8-9-1-3-12(17)13(18)5-9/h1-7H,8H2,(H4,19,20,22)/b21-7+", "smiles": "NC(=N)N\\N=C\\c1cc(Br)ccc1OCc2ccc(F)c(F)c2"}, {"compound_id": 3254796, "pref_name": "NORNICOTINE, N-FORMYL", "inchikey": "GQLSEYOOXBRDFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O/c13-8-12-6-2-4-10(12)9-3-1-5-11-7-9/h1,3,5,7-8,10H,2,4,6H2", "smiles": "O=CN1CCCC1c1cccnc1"}, {"compound_id": 3433665, "pref_name": "N-(2-METHYL-16-OXOOXACYCLOHEXADECAN-5-YL)-3-NITROBENZENESULFONAMIDE", "inchikey": "RQSOYZVTCKQOSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34N2O6S/c1-18-15-16-19(11-8-6-4-2-3-5-7-9-14-22(25)30-18)23-31(28,29)21-13-10-12-20(17-21)24(26)27/h10,12-13,17-19,23H,2-9,11,14-16H2,1H3", "smiles": "CC1CCC(CCCCCCCCCCC(=O)O1)NS(=O)(=O)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3256063, "pref_name": 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"pref_name": "3-(9,10-ETHANO-9(10H)-ANTHRYL)ACRYLALDEHYDE", "inchikey": "SEKAHXWZBXZWDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-9,11,13-14H,10,12H2", "smiles": "O=CC=CC12CCC(c3ccccc13)c1ccccc21"}, {"compound_id": 3231332, "pref_name": "BENZONITRILE, 2-[2-[4-[BIS[2-(ACETYLOXY)ETHYL]AMINO]PHENYL]DIAZENYL]-5-NITRO-", "inchikey": "GRMDKKJYMUDEJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N5O6/c1-15(27)31-11-9-25(10-12-32-16(2)28)19-5-3-18(4-6-19)23-24-21-8-7-20(26(29)30)13-17(21)14-22/h3-8,13H,9-12H2,1-2H3", "smiles": "CC(=O)OCCN(CCOC(C)=O)c1ccc(cc1)N=Nc2ccc(cc2C#N)[N+]([O-])=O"}, {"compound_id": 3262333, "pref_name": "[2-HYDROXY-3-[(1-OXOHEXADECYL)OXY]PROPYL] HYDROGEN 2,3-DIACETOXYSUCCINATE", "inchikey": "GZLVZMUTEZRBOV-UHFFFAOYSA-N", "inchi": "InChI=1/C27H46O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-18-22(30)19-36-27(34)25(38-21(3)29)24(26(32)33)37-20(2)28/h22,24-25,30H,4-19H2,1-3H3,(H,32,33)", "smiles": "O=C(OC(C(=O)O)C(OC(=O)C)C(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC)C"}, {"compound_id": 2323906, "pref_name": "CLODRONATE DISODIUM", "inchikey": "HJKBJIYDJLVSAO-UHFFFAOYSA-L", "inchi": "InChI=1S/CH4Cl2O6P2.2Na/c2-1(3,10(4,5)6)11(7,8)9;;/h(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2", "smiles": "O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O.[Na+].[Na+]"}, {"compound_id": 3430415, "pref_name": "FANGCHINOLINE", "inchikey": "IIQSJHUEZBTSAT-VMPREFPWSA-N", "inchi": "InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1", "smiles": "COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(O)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34"}, {"compound_id": 2320059, "pref_name": "PENAMECILLIN", "inchikey": "NLOOMWLTUVBWAW-HLLBOEOZSA-N", "inchi": "InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)/t14-,15+,17-/m1/s1", "smiles": "CC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C"}, {"compound_id": 3443377, "pref_name": "2-IMINO-N-(4-(2-OXO-2H-CHROMEN-3-YL)THIAZOL-2-YL)-2H-CHROMENE-3-CARBOXAMIDE", "inchikey": "PTQPESIMYRLZIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13N3O4S/c23-19-15(10-13-6-1-3-7-17(13)28-19)20(26)25-22-24-16(11-30-22)14-9-12-5-2-4-8-18(12)29-21(14)27/h1-11,23H,(H,24,25,26)", "smiles": "N=C1Oc2ccccc2C=C1C(=O)Nc3nc(cs3)C4=Cc5ccccc5OC4=O"}, {"compound_id": 3430153, "pref_name": "N-(4-ETHYLPHENYL)-2-(2-(4-METHOXYPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "QMCOGQVZNPRSFC-LNVKXUELSA-N", "inchi": "InChI=1S/C21H23N3O2S/c1-4-15-5-7-16(8-6-15)22-20(25)13-18-14-27-21(24(18)2)23-17-9-11-19(26-3)12-10-17/h5-12,14H,4,13H2,1-3H3,(H,22,25)/b23-21-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(OC)cc3)\\N2C)cc1"}, {"compound_id": 3256354, "pref_name": "PLATINUM 5,10,15,20-TETRAKIS(PENTAFLUOROPHENYL)PORPHYRIN", "inchikey": "OXKPMKLTIJUTAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H8F20N4.Pt/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50;/h1-8H;/q-2;+2", "smiles": "C1=CC2=C(C3=NC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C1[N-]2)C6=C(C(=C(C(=C6F)F)F)F)F)C7=C(C(=C(C(=C7F)F)F)F)F)C8=C(C(=C(C(=C8F)F)F)F)F)C=C3)C9=C(C(=C(C(=C9F)F)F)F)F.[Pt+2]"}, {"compound_id": 2322025, "pref_name": "STRONTIUM CHLORIDE SR 89", "inchikey": "AHBGXTDRMVNFER-FCHARDOESA-L", "inchi": "InChI=1S/2ClH.Sr/h2*1H;/q;;+2/p-2/i;;1+1", "smiles": "[89Sr+2].[Cl-].[Cl-]"}, {"compound_id": 3222662, "pref_name": "ACETYL-(DIMETHYLAMINO)-OXOAZANIUM", "inchikey": "PSGCJVUPNYGRQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O2/c1-4(7)6(8)5(2)3/h6H,1-3H3", "smiles": "CC(=O)[N](=O)N(C)C"}, {"compound_id": 2318993, "pref_name": "LAZUCIRNON", "inchikey": "DWKNOLCXIFYNFV-HSZRJFAPSA-N", "inchi": "InChI=1S/C27H34ClN5O3/c1-17-13-19(5-6-22(17)28)16-32-11-9-21(10-12-32)33-23(7-8-25(33)34)26(35)30-24-15-20(14-18(2)29-24)27(36)31(3)4/h5-6,13-15,21,23H,7-12,16H2,1-4H3,(H,29,30,35)/t23-/m1/s1", "smiles": "Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1"}, {"compound_id": 3235973, "pref_name": "BUTANSERIN", "inchikey": "MLDQSYUQSLUEPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26FN3O3/c25-19-9-7-17(8-10-19)22(29)18-11-15-27(16-12-18)13-3-4-14-28-23(30)20-5-1-2-6-21(20)26-24(28)31/h1-2,5-10,18H,3-4,11-16H2,(H,26,31)", "smiles": "Fc1ccc(cc1)C(=O)C2CCN(CCCCN3C(=O)Nc4ccccc4C3=O)CC2"}, {"compound_id": 3444310, "pref_name": "3-(4-CHLOROPHENYLTHIO)-5-PHENYL-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "VAUUFPBFAYCATM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN4S/c15-11-6-8-12(9-7-11)20-14-18-17-13(19(14)16)10-4-2-1-3-5-10/h1-9H,16H2", "smiles": "Nn1c(Sc2ccc(Cl)cc2)nnc1c3ccccc3"}, {"compound_id": 3244869, "pref_name": "2-(DIMETHYL(3-STEARAMIDOPROPYL)AMMONIO)ACETATE", "inchikey": "QVRMIJZFODZFNE-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]"}, {"compound_id": 3455428, "pref_name": "2-(3-ETHYL-4-PHENYLISOXAZOL-5-YLOXY)-N-METHYL-N-PHENYLACETAMIDE", "inchikey": "UUZASLDXPWQYDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-3-17-19(15-10-6-4-7-11-15)20(25-21-17)24-14-18(23)22(2)16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3", "smiles": "CCc1noc(OCC(=O)N(C)c2ccccc2)c1c3ccccc3"}, {"compound_id": 3433899, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2-IODOPHENYL)DIAZENYL)(NITRO)METHYLENE)-IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "CRFUOZZNQIOPCR-DYUKIBRESA-N", "inchi": "InChI=1S/C16H14ClIN6O2/c17-14-6-5-11(9-20-14)10-23-8-7-19-15(23)16(24(25)26)22-21-13-4-2-1-3-12(13)18/h1-6,9,19H,7-8,10H2/b16-15+,22-21+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\N=Nc3ccccc3I"}, {"compound_id": 3208110, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 20 EO", "inchikey": "JTBHWCVEENXJNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C57H116O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-59-20-22-61-24-26-63-28-30-65-32-34-67-36-38-69-40-42-71-44-46-73-48-50-75-52-54-77-56-57-78-55-53-76-51-49-74-47-45-72-43-41-70-39-37-68-35-33-66-31-29-64-27-25-62-23-21-60-19-17-58/h58H,2-57H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 2125072, "pref_name": "PROMETHAZINE HYDROCHLORIDE", "inchikey": "XXPDBLUZJRXNNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H", "smiles": "CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl"}, {"compound_id": 3206585, "pref_name": "M-CHLOROPHENETHYLIC ALCOHOL", "inchikey": "NDWAVJKRSASRPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6,10H,4-5H2", "smiles": "OCCc1cc(Cl)ccc1"}, {"compound_id": 3237875, "pref_name": "1-IODOHEXANE", "inchikey": "ANOOTOPTCJRUPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13I/c1-2-3-4-5-6-7/h2-6H2,1H3", "smiles": "CCCCCCI"}, {"compound_id": 3232935, "pref_name": "1,2,3-TRICHLORO-5-(TRIFLUOROMETHYL)BENZENE", "inchikey": "FBKFIAIRSQOXJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2Cl3F3/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H", "smiles": "FC(F)(F)c1cc(Cl)c(Cl)c(Cl)c1"}, {"compound_id": 3240498, "pref_name": "(S)-FALCARINOL", "inchikey": "UGJAEDFOKNAMQD-MQNTZWLQSA-N", "inchi": "InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m0/s1", "smiles": "CCCCCCC/C=CCC#CC#C[C@H](C=C)O"}, {"compound_id": 3195303, "pref_name": "P-BROMOPHENYL ISOCYANATE", "inchikey": "CZQIJQFTRGDODI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H", "smiles": "Brc1ccc(cc1)N=C=O"}, {"compound_id": 3452865, "pref_name": "3-[(10-OXO-9,10-DIHYDROANTHRACENE-9-YLIDENE)AMINO]BENZOICACID", "inchikey": "KWPAMLOKAOOOLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13NO3/c23-20-17-10-3-1-8-15(17)19(16-9-2-4-11-18(16)20)22-14-7-5-6-13(12-14)21(24)25/h1-12H,(H,24,25)", "smiles": "OC(=O)c1cccc(c1)N=C2c3ccccc3C(=O)c4ccccc24"}, {"compound_id": 3242047, "pref_name": "2,2-DIMETHYLVINYL CHLORIDE", "inchikey": "KWISWUFGPUHDRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3", "smiles": "CC(=CCl)C"}, {"compound_id": 3239698, "pref_name": "1H-IMIDAZOLE-1-PROPANENITRILE, 4,5-BIS[(2-CYANOETHOXY)METHYL]-2-PHENYL-", "inchikey": "XGQUSGCBVBFRGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N5O2/c21-9-4-12-25-19(16-27-14-6-11-23)18(15-26-13-5-10-22)24-20(25)17-7-2-1-3-8-17/h1-3,7-8H,4-6,12-16H2", "smiles": "N#CCCOCc1c(COCCC#N)n(CCC#N)c(n1)c1ccccc1"}, {"compound_id": 3234553, "pref_name": "4'-(ISOPROPYL)(1,1'-BIPHENYL)YL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "JUWUIAQZIZUONO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N2O4S/c1-16(2)17-10-12-18(13-11-17)19-6-3-4-8-23(19)31-32(29,30)24-9-5-7-21-20(24)14-15-22(27-26)25(21)28/h3-16H,1-2H3", "smiles": "CC(C)c1ccc(cc1)c1ccccc1OS(=O)(=O)c1c2C=CC(=[N+]=[N-])C(=O)c2ccc1"}, {"compound_id": 3439758, "pref_name": "6-(4-ETHOXY-3-METHOXYPHENYL)-4-(2-HYDROXYPHENYL)PYRIMIDIN-2(1H)-ONE", "inchikey": "HRWCCBLHIPGABH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O4/c1-3-25-17-9-8-12(10-18(17)24-2)14-11-15(21-19(23)20-14)13-6-4-5-7-16(13)22/h4-11,22H,3H2,1-2H3,(H,20,21,23)", "smiles": "CCOc1ccc(cc1OC)C2=CC(=NC(=O)N2)c3ccccc3O"}, {"compound_id": 3240194, "pref_name": "DIETHYL [(7E)-1,4-DIOXASPIRO[4.9]TETRADEC-7-EN-7-YLMETHYL]PHOSPHONATE", "inchikey": "MNPBXEXZJSWEMF-MHWRWJLKSA-N", "smiles": "CCOP(=O)(CC1=CCCCCCCC2(C1)OCCO2)OCC"}, {"compound_id": 3215774, "pref_name": "1,3,3-TRIMETHYL-2-[(METHYL-2-NAPHTHYLHYDRAZONO)METHYL]-3H-INDOLIUM CHLORIDE", "inchikey": "HRKCUHYONZGYJM-UHFFFAOYSA-M", "inchi": "InChI=1/C23H24N3.ClH/c1-23(2)20-11-7-8-12-21(20)25(3)22(23)16-24-26(4)19-14-13-17-9-5-6-10-18(17)15-19;/h5-16H,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].N(=CC1=[N+](C=2C=CC=CC2C1(C)C)C)N(C=3C=CC=4C=CC=CC4C3)C"}, {"compound_id": 3245512, "pref_name": "DASANTAFIL", "inchikey": "RCJYGWGQCPDYSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28BrN5O5/c1-3-26-20(31)18-19(27(9-10-29)22(26)32)25-21(24-15-5-4-6-16(15)30)28(18)12-13-7-8-17(33-2)14(23)11-13/h7-8,11,15-16,29-30H,3-6,9-10,12H2,1-2H3,(H,24,25)", "smiles": "CCN1C(=O)N(CCO)c2nc(NC3CCCC3O)n(Cc4ccc(OC)c(Br)c4)c2C1=O"}, {"compound_id": 3245170, "pref_name": "1-BENZYL-4-((3-CHLOROPHENYL)AMINO)PIPERIDINE-4-CARBONITRILE", "inchikey": "RSJDUDFFVNFZPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3/c20-17-7-4-8-18(13-17)22-19(15-21)9-11-23(12-10-19)14-16-5-2-1-3-6-16/h1-8,13,22H,9-12,14H2", "smiles": "Clc1cccc(NC2(CCN(Cc3ccccc3)CC2)C#N)c1"}, {"compound_id": 3236788, "pref_name": "5-((5-(3,3-DIMETHYLOXIRANYL)-3-METHYLALLYL)OXY)BENZO-1,3-DIOXOLE", "inchikey": "LTERBDAWQYNNFX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H22O4/c1-12(4-7-16-17(2,3)21-16)8-9-18-13-5-6-14-15(10-13)20-11-19-14/h5-6,8,10,16H,4,7,9,11H2,1-3H3", "smiles": "O(C1=CC=C2OCOC2=C1)CC=C(C)CCC3OC3(C)C"}, {"compound_id": 3224003, "pref_name": "KEPONE", "inchikey": "LHHGDZSESBACKH-UHFFFAOYNA-N", "inchi": "InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/t2-,3+,4-,5+,6+,7-,8+,9-", "smiles": "ClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl"}, {"compound_id": 3222122, "pref_name": "SCYMNOL SULFATE ESTER", "inchikey": "JKUSPYUETNXNRO-GCDCZBOMSA-N", "inchi": "InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16+,17+,18?,19-,20?,21?,22-,23-,24+,25?,26+,27-/m1/s1", "smiles": "[Na+].C[C@H](CC[C@@H](O)[C@@H](CO)CO[S](O)(=O)=O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)C3C[C@H](O)[C@]12C"}, {"compound_id": 3247579, "pref_name": "N-[2-[(2-BROMO-6-CYANO-4-NITROPHENYL)AZO]-5-(DIPROPYLAMINO)PHENYL]ACETAMIDE", "inchikey": "MFZCNHQXBMFAEU-UHFFFAOYSA-N", "inchi": "InChI=1/C21H23BrN6O3/c1-4-8-27(9-5-2)16-6-7-19(20(12-16)24-14(3)29)25-26-21-15(13-23)10-17(28(30)31)11-18(21)22/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,24,29)", "smiles": "N#CC1=CC(=CC(Br)=C1N=NC2=CC=C(C=C2NC(=O)C)N(CCC)CCC)[N+](=O)[O-]"}, {"compound_id": 3456599, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(2,5-DIMETHOXYPHENYL)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "OHQVHDBEEDOLOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N2O3S/c1-14-13-25(23(2,3)22-24-17-8-6-7-9-19(17)29-22)21(26)20(14)16-12-15(27-4)10-11-18(16)28-5/h6-12H,13H2,1-5H3", "smiles": "COc1ccc(OC)c(c1)C2=C(C)CN(C2=O)C(C)(C)c3nc4ccccc4s3"}, {"compound_id": 3437727, "pref_name": "3-[3-(3-BROMOTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]-2-CHLORO-7-METHYLQUINOLINE", "inchikey": "AOXDONUXMVFEDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrClN3S/c1-9-2-3-10-7-11(17(19)20-13(10)6-9)14-8-15(22-21-14)16-12(18)4-5-23-16/h2-7,14,21H,8H2,1H3", "smiles": "Cc1ccc2cc(C3CC(=NN3)c4sccc4Br)c(Cl)nc2c1"}, {"compound_id": 3260032, "pref_name": "TREPROSTINIL SODIUM", "inchikey": "PAJMKGZZBBTTOY-YRIDSSQKSA-N", "inchi": "InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m1/s1", "smiles": "[Na+].CCCCC[C@@H](O)CC[C@@H]1[C@@H](O)C[C@H]2Cc3c(C[C@@H]12)cccc3OCC([O-])=O;CCCCC[C@@H](O)CC[C@@H]1[C@@H](O)C[C@H]2Cc3c(C[C@@H]12)cccc3OCC(O)=O"}, {"compound_id": 3428527, "pref_name": "BIPHENYL-2-YL-(4,5-DIHYDRO-1H-IMIDAZOL-2-YLMETHYL)-AMINE ", "inchikey": "RJDGUOVDCSODNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3/c1-2-6-13(7-3-1)14-8-4-5-9-15(14)19-12-16-17-10-11-18-16/h1-9,19H,10-12H2,(H,17,18)", "smiles": "C(Nc1ccccc1c2ccccc2)C3=NCCN3"}, {"compound_id": 3238731, "pref_name": "CEFMEPIDIUM CHLORIDE", "inchikey": "HCCFUFNFJIUPHS-MZYBJUSBSA-O", "inchi": "InChI=1S/C23H24N6O8S3/c1-23(2,21(34)35)37-27-14(13-9-39-22(24)25-13)17(30)26-15-18(31)29-16(20(32)33)11(10-40(36)19(15)29)8-38-12-4-6-28(3)7-5-12/h4-7,9,15,19H,8,10H2,1-3H3,(H4-,24,25,26,30,32,33,34,35)/p+1/b27-14-/t15-,19-,40?/m1/s1", "smiles": "[Cl-].C[n+]1ccc(SCC2=C(N3[C@@H]([C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)c4csc(N)n4)C3=O)[S](=O)C2)C(O)=O)cc1"}, {"compound_id": 3455151, "pref_name": "N-(4-(2-CHLORO-1,1,2-TRIFLUOROETHYLTHIO)-2,3-DIMETHYLPHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "COTDVYWZNRMARX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClF5N2O2S/c1-8-9(2)13(29-18(23,24)16(19)22)7-6-12(8)25-17(28)26-15(27)14-10(20)4-3-5-11(14)21/h3-7,16H,1-2H3,(H2,25,26,27,28)", "smiles": "Cc1c(C)c(SC(F)(F)C(F)Cl)ccc1NC(=O)NC(=O)c2c(F)cccc2F"}, {"compound_id": 3430605, "pref_name": "4-(3'-METHYLPHENYLAMINO)-L-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID ", "inchikey": "KDOAJWFFACTQJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O2/c1-13-6-5-7-14(10-13)23-18-16-12-22-24(15-8-3-2-4-9-15)19(16)21-11-17(18)20(25)26/h2-12H,1H3,(H,21,23)(H,25,26)", "smiles": "Cc1cccc(Nc2c(cnc3c2cnn3c4ccccc4)C(=O)O)c1"}, {"compound_id": 3458840, "pref_name": "4-((2-(3,4-DICHLOROPHENYL)-1H-BENZO[D]IMIDAZOL-1-YL)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "KAWJFMMGQKDLHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16Cl2N4O3/c1-31-16-9-7-15(8-10-16)29-21(23(30)32-27-29)13-28-20-5-3-2-4-19(20)26-22(28)14-6-11-17(24)18(25)12-14/h2-12H,13H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5ccc(Cl)c(Cl)c5"}, {"compound_id": 3246605, "pref_name": "FLUOROGLYCOFEN-ETHYL", "inchikey": "IPPAUTOBDWNELX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClF3NO7/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3", "smiles": "CCOC(=O)COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O"}, {"compound_id": 3432833, "pref_name": "SID490106 ", "inchikey": "GJAIIBGSTCBLNH-VAWYXSNFSA-N", "inchi": "InChI=1S/C22H20O4/c1-24-20-13-15(14-21(25-2)22(20)26-3)11-12-19(23)18-10-6-8-16-7-4-5-9-17(16)18/h4-14H,1-3H3/b12-11+", "smiles": "COc1cc(\\C=C\\C(=O)c2cccc3ccccc23)cc(OC)c1OC"}, {"compound_id": 3197377, "pref_name": "A-ETHYL-A-METHYLPYRIDINE-2-METHANOL", "inchikey": "KNIXQRNBAWQBAE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO/c1-3-9(2,11)8-6-4-5-7-10-8/h4-7,11H,3H2,1-2H3", "smiles": "OC(C1=NC=CC=C1)(C)CC"}, {"compound_id": 3449891, "pref_name": "RAC-(E)-2-METHOXY-N-METHYL-2-(2-((1-(4-NITROPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "SAORCSJBWAUREB-FYJGNVAPSA-N", "inchi": "InChI=1S/C19H21N3O5/c1-13(14-8-10-16(11-9-14)22(24)25)21-27-12-15-6-4-5-7-17(15)18(26-3)19(23)20-2/h4-11,18H,12H2,1-3H3,(H,20,23)/b21-13+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3257929, "pref_name": "1,4-DI-ISOPROPYLCYCLOHEXANE", "inchikey": "GMUJGUXGVJZHSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24/c1-9(2)11-5-7-12(8-6-11)10(3)4/h9-12H,5-8H2,1-4H3/t11-,12-", "smiles": "CC(C)C1CCC(CC1)C(C)C"}, {"compound_id": 3224249, "pref_name": "1-CHLORO-6-IODOPERFLUOROHEXANE", "inchikey": "MKLCOZPKBKKNKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6ClF12I/c7-5(16,17)3(12,13)1(8,9)2(10,11)4(14,15)6(18,19)20", "smiles": "FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I"}, {"compound_id": 3459261, "pref_name": "(5Z)-2-(4-(4-METHOXYPHENYL)THIAZOL-2-YLIMINO)-5-((5-NITROFURAN-2-YL)METHYLENE)THIAZOLIDIN-4-ONE", "inchikey": "YSIAASXSCUUHKJ-ZSOIEALJSA-N", "inchi": "InChI=1S/C18H12N4O5S2/c1-26-11-4-2-10(3-5-11)13-9-28-17(19-13)21-18-20-16(23)14(29-18)8-12-6-7-15(27-12)22(24)25/h2-9H,1H3,(H,19,20,21,23)/b14-8-", "smiles": "COc1ccc(cc1)c2csc(\\N=C\\3/NC(=O)\\C(=C\\c4oc(cc4)[N+](=O)[O-])\\S3)n2"}, {"compound_id": 3435868, "pref_name": "7-CHLORO-4-((TETRAHYDROFURAN-2-YL)METHYL)-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE", "inchikey": "QIVJTIAKUFWTCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClNO2S/c14-9-3-4-11-12(6-9)18-8-13(16)15(11)7-10-2-1-5-17-10/h3-4,6,10H,1-2,5,7-8H2", "smiles": "Clc1ccc2N(CC3CCCO3)C(=O)CSc2c1"}, {"compound_id": 3204035, "pref_name": "FORMIC ACID, 4-NITROPHENYL ESTER", "inchikey": "IEXRKQFZXJSHOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-5H", "smiles": "[O-][N+](=O)c1ccc(OC=O)cc1"}, {"compound_id": 3215367, "pref_name": "(11BETA,16ALPHA)-11,17-DIHYDROXY-16-METHYL-3,20-DIOXOPREGNA-1,4-DIEN-21-YL ACETATE", "inchikey": "QKTYVMYSLMOANV-GSTOSZRSSA-N", "inchi": "InChI=1S/C24H32O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-22(15,3)21(17)19(27)11-23(18,4)24(13,29)20(28)12-30-14(2)25/h7-8,10,13,17-19,21,27,29H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21-,22+,23+,24+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O"}, {"compound_id": 3221668, "pref_name": "1,5-HEXADIYNE", "inchikey": "YFIBSNDOVCWPBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2", "smiles": "C#CCCC#C"}, {"compound_id": 3204802, "pref_name": "SODIUM 6-CHLORO-3-HYDROXY-4-ISOPROPYLTOLUENE-2-SULPHONATE", "inchikey": "UKVDTSLNNAXSMV-UHFFFAOYSA-M", "inchi": "InChI=1/C10H13ClO4S.Na/c1-5(2)7-4-8(11)6(3)10(9(7)12)16(13,14)15;/h4-5,12H,1-3H3,(H,13,14,15);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=C(O)C(=CC(Cl)=C1C)C(C)C"}, {"compound_id": 2322214, "pref_name": "RAD-140", "inchikey": "XMBUPPIEVAFYHO-KPZWWZAWSA-N", "inchi": "InChI=1S/C20H16ClN5O2/c1-11-16(8-7-15(10-23)17(11)21)24-18(12(2)27)20-26-25-19(28-20)14-5-3-13(9-22)4-6-14/h3-8,12,18,24,27H,1-2H3/t12-,18+/m0/s1", "smiles": "Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl"}, {"compound_id": 2126361, "pref_name": "CX516", "inchikey": "ANDGGVOPIJEHOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2", "smiles": "O=C(c1ccc2nccnc2c1)N1CCCCC1"}, {"compound_id": 2125066, "pref_name": "PROCHLORPERAZINE", "inchikey": "WIKYUJGCLQQFNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3", "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1"}, {"compound_id": 3216923, "pref_name": "7,9-DIHYDRO-7-METHYL-1H-PURINE-2,6,8(3H)-TRIONE", "inchikey": "YHNNPKUFPWLTOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)", "smiles": "Cn1c(=O)[nH]c2c1c(=O)[nH]c(=O)[nH]2"}, {"compound_id": 3457782, "pref_name": "N-(2-FLUORO-PHENYL)-4-(1H-INDOL-3-YLAZO)-BENZAMIDE", "inchikey": "FSINRDSQSFNIPH-QPLCGJKRSA-N", "inchi": "InChI=1S/C21H15FN4O/c22-17-6-2-4-8-19(17)24-21(27)14-9-11-15(12-10-14)25-26-20-13-23-18-7-3-1-5-16(18)20/h1-13,23H,(H,24,27)/b26-25-", "smiles": "Fc1ccccc1NC(=O)c2ccc(cc2)N=Nc3c[nH]c4ccccc34"}, {"compound_id": 3252116, "pref_name": "N-[(3R,4R)-1-BENZYL-4-METHYL-3-PIPERIDINYL]-2-CHLORO-N-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "MXIDKFWWKNFJKE-PBHICJAKSA-N", "inchi": "InChI=1S/C20H24ClN5/c1-14-9-11-26(12-15-6-4-3-5-7-15)13-17(14)25(2)19-16-8-10-22-18(16)23-20(21)24-19/h3-8,10,14,17H,9,11-13H2,1-2H3,(H,22,23,24)/t14-,17+/m1/s1", "smiles": "CC1CCN(Cc2ccccc2)CC1N(C)c1nc(Cl)nc2[nH]ccc12"}, {"compound_id": 3217627, "pref_name": "SPIRGETINE [INN:DCF]", "inchikey": "MWFKNPHAOISKKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N4/c11-9(12)13-5-8-14-6-3-10(1-2-10)4-7-14/h1-8H2,(H4,11,12,13)", "smiles": "NC(=NCCN1CCC2(CC2)CC1)N"}, {"compound_id": 3259890, "pref_name": "TETRABROMOBISPHENOL A DIALLYL ETHER", "inchikey": "PWXTUWQHMIFLKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Br4O2/c1-5-7-26-19-15(22)9-13(10-16(19)23)21(3,4)14-11-17(24)20(18(25)12-14)27-8-6-2/h5-6,9-12H,1-2,7-8H2,3-4H3", "smiles": "CC(C)(c1cc(Br)c(OCC=C)c(Br)c1)c1cc(Br)c(OCC=C)c(Br)c1"}, {"compound_id": 3203577, "pref_name": "1-HEXADECYNE", "inchikey": "UCIDYSLOTJMRAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-16H2,2H3", "smiles": "CCCCCCCCCCCCCCC#C"}, {"compound_id": 3224679, "pref_name": "SODIUM 2-[2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY]ETHANESULPHONATE", "inchikey": "XBMBHKZYEXQONC-UHFFFAOYSA-M", "inchi": "InChI=1/C18H30O5S.Na/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)23-11-10-22-12-13-24(19,20)21;/h6-9H,10-14H2,1-5H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCOCCOC1=CC=C(C=C1)C(C)(C)CC(C)(C)C"}, {"compound_id": 3439094, "pref_name": "N-(4-MERCAPTOPHENYL)PHTHALIMIDE", "inchikey": "AJSSPKRZRMJUSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO2S/c16-13-11-3-1-2-4-12(11)14(17)15(13)9-5-7-10(18)8-6-9/h1-8,18H", "smiles": "Sc1ccc(cc1)N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3193072, "pref_name": "(2S,3S,4S,5R)-6-[[2-[(1-BENZYLPIPERIDIN-4-YL)METHYL]-6-HYDROXY-1-OXO-2,3-DIHYDROINDEN-5-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "HJVSDNWYXFSKGL-XUCPCBLWSA-N", "inchi": "InChI=1S/C28H33NO9/c30-20-13-19-17(12-21(20)37-28-25(34)23(32)24(33)26(38-28)27(35)36)11-18(22(19)31)10-15-6-8-29(9-7-15)14-16-4-2-1-3-5-16/h1-5,12-13,15,18,23-26,28,30,32-34H,6-11,14H2,(H,35,36)/t18?,23-,24-,25+,26-,28?/m0/s1", "smiles": "c1ccc(cc1)CN1CCC(CC1)CC1Cc2cc(c(cc2C1=O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3456088, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-(3-(PROP-2-YNYLOXY)PHENOXY)PHENYL)ACETAMIDE", "inchikey": "TXAFAYSBFBKMHR-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H18N2O4/c1-4-12-24-14-8-7-9-15(13-14)25-17-11-6-5-10-16(17)18(21-23-3)19(22)20-2/h1,5-11,13H,12H2,2-3H3,(H,20,22)/b21-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2cccc(OCC#C)c2"}, {"compound_id": 3438851, "pref_name": "4-[8-AMINO-9-(4-NITRO-PHENYL)-6-OXO-5,9-DIHYDRO-6H-4-OXA-1-THIA-3,5,7-TRIAZA-CYCLOPENTA[B]NAPHTHALEN-2-YLAMINO]-BENZENESULFONAMIDE", "inchikey": "IZJMYZACTHVGAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N7O6S2/c21-16-14-13(9-1-5-11(6-2-9)27(29)30)15-18(33-17(14)25-19(28)24-16)26-20(34-15)23-10-3-7-12(8-4-10)35(22,31)32/h1-8,13H,(H,23,26)(H2,22,31,32)(H3,21,24,25,28)", "smiles": "NC1=NC(=O)NC2=C1C(c3ccc(cc3)[N+](=O)[O-])c4sc(Nc5ccc(cc5)S(=O)(=O)N)nc4O2"}, {"compound_id": 3229589, "pref_name": "HISTAPYRRODINE", "inchikey": "MXHODDGKGSGCDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2", "smiles": "C(CN1CCCC1)N(Cc1ccccc1)c1ccccc1"}, {"compound_id": 3446252, "pref_name": "(Z)-5-(4-(2-(4-NITROPHENOXY)ETHOXY)BENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "RAIXPWDVGDESOH-WJDWOHSUSA-N", "inchi": "InChI=1S/C18H14N2O5S2/c21-17-16(27-18(26)19-17)11-12-1-5-14(6-2-12)24-9-10-25-15-7-3-13(4-8-15)20(22)23/h1-8,11H,9-10H2,(H,19,21,26)/b16-11-", "smiles": "[O-][N+](=O)c1ccc(OCCOc2ccc(\\C=C\\3/SC(=S)NC3=O)cc2)cc1"}, {"compound_id": 3439347, "pref_name": "(Z)-5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-1-(HEX-2-ENYL)-1H-1,2,3-TRIAZOLE", "inchikey": "GKYIJAGZJQSUKW-PLNGDYQASA-N", "inchi": "InChI=1S/C20H18Cl3N3/c1-2-3-4-5-12-26-20(14-6-8-15(21)9-7-14)19(24-25-26)17-11-10-16(22)13-18(17)23/h4-11,13H,2-3,12H2,1H3/b5-4-", "smiles": "CCC\\C=C/Cn1nnc(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3"}, {"compound_id": 3217252, "pref_name": "2,2'-IMINOBISPROPIONONITRILE", "inchikey": "DABJAQQQVTVZMF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9N3/c1-5(3-7)9-6(2)4-8/h5-6,9H,1-2H3", "smiles": "N#CC(NC(C#N)C)C"}, {"compound_id": 3231393, "pref_name": "CYCLOXYDIM", "inchikey": "GGWHBJGBERXSLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3", "smiles": "CCCC(=NOCC)C1=C(CC(CC1=O)C2CCCSC2)O"}, {"compound_id": 3456994, "pref_name": "(DIMETHOXYPHOSPHORYL)(THIOPHEN-2-YL)METHYL 2-(3-(TRIFLUOROMETHYL)PHENOXY)ACETATE", "inchikey": "WNAFXLSYDCONJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16F3O6PS/c1-22-26(21,23-2)15(13-7-4-8-27-13)25-14(20)10-24-12-6-3-5-11(9-12)16(17,18)19/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(c1)C(F)(F)F)c2cccs2"}, {"compound_id": 3241347, "pref_name": "2-ETHYL-5-METHYLFURAN", "inchikey": "NBXLPPVOZWYADY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3", "smiles": "CCc1ccc(C)o1"}, {"compound_id": 3439075, "pref_name": "4-(3,5-DICHLORO-PYRIDIN-2-YL)-4-AZA-TRICYCLO[5.2.2.0*2,6*]UNDEC-8-ENE-3,5-DIONE", "inchikey": "MKPMIEQYCMTHNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2N2O2/c16-9-5-10(17)13(18-6-9)19-14(20)11-7-1-2-8(4-3-7)12(11)15(19)21/h1-2,5-8,11-12H,3-4H2", "smiles": "Clc1cnc(N2C(=O)C3C4CCC(C=C4)C3C2=O)c(Cl)c1"}, {"compound_id": 3459130, "pref_name": "1-(2-HYDROXY-6-METHOXYPHENYL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "NNXTWKALQQTMCU-JXMROGBWSA-N", "inchi": "InChI=1S/C16H14O4/c1-20-15-4-2-3-13(18)16(15)14(19)10-7-11-5-8-12(17)9-6-11/h2-10,17-18H,1H3/b10-7+", "smiles": "COc1cccc(O)c1C(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3257731, "pref_name": "1-(3,4-DIHYDROXYPHENYL)-2-[(1,1-DIMETHYLETHYL)AMINO]ETHAN-1-ONE HYDROCHLORIDE", "inchikey": "JQQYYKZPHGWVCC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO3.ClH/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8;/h4-6,13-15H,7H2,1-3H3;1H", "smiles": "Cl.O=C(C1=CC=C(O)C(O)=C1)CNC(C)(C)C"}, {"compound_id": 3200979, "pref_name": "ROPITOIN", "inchikey": "QAKVGHCHHKKDBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33N3O3/c1-36-27-15-13-26(14-16-27)30(25-11-6-3-7-12-25)28(34)33(29(35)31-30)20-8-19-32-21-17-24(18-22-32)23-9-4-2-5-10-23/h2-7,9-16,24H,8,17-22H2,1H3,(H,31,35)", "smiles": "COc1ccc(cc1)C2(NC(=O)N(CCCN3CCC(CC3)c4ccccc4)C2=O)c5ccccc5"}, {"compound_id": 3457353, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-4-FLUORO-2-METHYL BENZENESULFONAMIDE", "inchikey": "OADADBMNQBQNOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25F2N3O5S/c1-15-14-17(25)4-7-20(15)34(31,32)27-18-8-10-23(11-9-18)21(29)28(22(30)26-23)12-13-33-19-5-2-16(24)3-6-19/h2-7,14,18,27H,8-13H2,1H3,(H,26,30)", "smiles": "Cc1cc(F)ccc1S(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc4ccc(F)cc4)C3=O"}, {"compound_id": 3214798, "pref_name": "2-(4-METHYL-3-CYCLOHEXEN-1-YL)PROPENYL ACETATE", "inchikey": "CKITWLJZALNJDV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,8,12H,5-7H2,1-3H3", "smiles": "O=C(OC=C(C)C1CC=C(C)CC1)C"}, {"compound_id": 3243048, "pref_name": "C11-ALKYL 3 ETHYL SULFATE", "inchikey": "MNWURJLLZZSCBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O7S/c1-2-3-4-5-6-7-8-9-10-11-21-12-13-22-14-15-23-16-17-24-25(18,19)20/h2-17H2,1H3,(H,18,19,20)", "smiles": "CCCCCCCCCCCOCCOCCOCCOS(=O)(=O)O"}, {"compound_id": 3204852, "pref_name": "2-METHOXYETHYL HYDROXYACETATE", "inchikey": "IVHPEUVYKMPFGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O4/c1-8-2-3-9-5(7)4-6/h6H,2-4H2,1H3", "smiles": "COCCOC(=O)CO"}, {"compound_id": 3215013, "pref_name": "DACURONIUM BROMIDE", "inchikey": "SUKULMJPMHYWKC-GMMLHHOXSA-L", "inchi": "InChI=1/C33H58N2O3.2BrH/c1-23(36)38-30-20-24-12-13-25-26(33(24,3)22-29(30)35(5)18-10-7-11-19-35)14-15-32(2)27(25)21-28(31(32)37)34(4)16-8-6-9-17-34;;/h24-31,37H,6-22H2,1-5H3;2*1H/q+2;;/p-2", "smiles": "[Br-].[Br-].O=C(OC1CC2CCC3C(CCC4(C)C(O)C(CC34)[N+]5(C)CCCCC5)C2(C)CC1[N+]6(C)CCCCC6)C"}, {"compound_id": 3254370, "pref_name": "9,10-ANTHRACENEDIONE, 1-METHOXY-", "inchikey": "CQGDBBBZCJYDRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c1-18-12-8-4-7-11-13(12)15(17)10-6-3-2-5-9(10)14(11)16/h2-8H,1H3", "smiles": "COc1cccc2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3435968, "pref_name": "6-IMINO-5-METHYL-2-THIOXO-5-(3,4,5-TRIMETHOXYBENZYL)TETRAHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "XDRBXIFWCCJBST-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O4S/c1-15(12(16)17-14(23)18-13(15)19)7-8-5-9(20-2)11(22-4)10(6-8)21-3/h5-6H,7H2,1-4H3,(H3,16,17,18,19,23)", "smiles": "COc1cc(CC2(C)C(=N)NC(=S)NC2=O)cc(OC)c1OC"}, {"compound_id": 3255583, "pref_name": "N-(2-BENZOYL-4-CHLOROPHENYL)CYCLOPROPANECARBOXAMIDE", "inchikey": "ASZNGVSVGBZFFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClNO2/c18-13-8-9-15(19-17(21)12-6-7-12)14(10-13)16(20)11-4-2-1-3-5-11/h1-5,8-10,12H,6-7H2,(H,19,21)", "smiles": "Clc1ccc(NC(=O)C2CC2)c(c1)C(=O)c1ccccc1"}, {"compound_id": 3195053, "pref_name": "3,3-DIMETHYL-1,5-DIOXACYCLOPENTADECANE-6,15-DIONE", "inchikey": "WFHCYLFWGOWBSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O4/c1-15(2)11-18-13(16)9-7-5-3-4-6-8-10-14(17)19-12-15/h3-12H2,1-2H3", "smiles": "CC1(C)COC(=O)CCCCCCCCC(=O)OC1"}, {"compound_id": 3227040, "pref_name": "BIS(O-TOLYL) PEROXIDE", "inchikey": "FFHGJCBXRQUCED-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2/c1-11-7-3-5-9-13(11)15-16-14-10-6-4-8-12(14)2/h3-10H,1-2H3", "smiles": "Cc1c(OOc2c(C)cccc2)cccc1"}, {"compound_id": 2319145, "pref_name": "ASPARTYL-ALANYL-DIKETOPIPERAZINE", "inchikey": "RVLCUCVJZVRNDC-IMJSIDKUSA-N", "inchi": "InChI=1S/C7H10N2O4/c1-3-6(12)9-4(2-5(10)11)7(13)8-3/h3-4H,2H2,1H3,(H,8,13)(H,9,12)(H,10,11)/t3-,4-/m0/s1", "smiles": "C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O"}, {"compound_id": 3254635, "pref_name": "P-TOLYL ISOCYANATE", "inchikey": "MGYGFNQQGAQEON-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3", "smiles": "Cc1ccc(cc1)N=C=O"}, {"compound_id": 3258066, "pref_name": "CI 958", "inchikey": "GQXXXDHOMZDFRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5OS/c1-2-21-9-10-24-15-6-5-14(22-8-7-20)19-17(15)18(23-24)13-4-3-12(25)11-16(13)26-19/h3-6,11,13,21-22H,2,7-10,20H2,1H3", "smiles": "CCNCCN1NC2=C3C=CC(=O)C=C3Sc4c(NCCN)ccc1c24"}, {"compound_id": 3239163, "pref_name": "L-GLUTAMIC ACID", "inchikey": "WHUUTDBJXJRKMK-VKHMYHEASA-N", "inchi": "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1", "smiles": "C(CC(=O)O)[C@@H](C(=O)O)N"}, {"compound_id": 3208132, "pref_name": "BROPERAMOLE", "inchikey": "PLZMRGRLCWCLFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18BrN5O/c16-13-6-4-5-12(11-13)15-17-19-21(18-15)10-7-14(22)20-8-2-1-3-9-20/h4-6,11H,1-3,7-10H2", "smiles": "Brc1cccc(c1)c2nnn(CCC(=O)N3CCCCC3)n2"}, {"compound_id": 3452747, "pref_name": "N-(5-(4-NITROPHENYL)-1,3,4-THIADIAZOL-2-YL)-3-(5-NITROPYRIDIN-2-YLIMINO)BUTANAMIDE", "inchikey": "JKJSAQQJRJQKQY-VXLYETTFSA-N", "inchi": "InChI=1S/C17H13N7O5S/c1-10(19-14-7-6-13(9-18-14)24(28)29)8-15(25)20-17-22-21-16(30-17)11-2-4-12(5-3-11)23(26)27/h2-7,9H,8H2,1H3,(H,20,22,25)/b19-10+", "smiles": "C\\C(=N/c1ccc(cn1)[N+](=O)[O-])\\CC(=O)Nc2nnc(s2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3209270, "pref_name": "MASONINE", "inchikey": "WSTVHYSEOYCWBB-DAXOMENPSA-N", "smiles": "CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5"}, {"compound_id": 3218322, "pref_name": "BIS(2-BUTOXYETHYL) PHOSPHATE", "inchikey": "NNXWIPHZHATIFE-UHFFFAOYSA-M", "smiles": "CCCCOCCOP(=O)([O-])OCCOCCCC"}, {"compound_id": 3259022, "pref_name": ".BETA.-ALANINE, N-[5-(ACETYLAMINO)-4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-2-METHOXYPHENYL]-N-ETHYL-, 2-METHOXYETHYL ESTER", "inchikey": "LOBGJBGIERWYHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27BrN6O9/c1-5-28(7-6-22(32)39-9-8-37-3)19-12-17(25-14(2)31)18(13-21(19)38-4)26-27-23-16(24)10-15(29(33)34)11-20(23)30(35)36/h10-13H,5-9H2,1-4H3,(H,25,31)", "smiles": "CCN(CCC(=O)OCCOC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3455984, "pref_name": "O-3-METHYL-4-(METHYLTHIO)PHENYL DIMETHYLCARBAMOTHIOATE", "inchikey": "HASFTFQEQMDEPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NOS2/c1-8-7-9(5-6-10(8)15-4)13-11(14)12(2)3/h5-7H,1-4H3", "smiles": "CSc1ccc(OC(=S)N(C)C)cc1C"}, {"compound_id": 3428125, "pref_name": "MYRISTIC ACID", "inchikey": "TUNFSRHWOTWDNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)", "smiles": "CCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3233141, "pref_name": "5,7-DIMETHYLBENZOFURAN", "inchikey": "VWFSSXIIBGOKGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O/c1-7-5-8(2)10-9(6-7)3-4-11-10/h3-6H,1-2H3", "smiles": "Cc1cc(C)c2occc2c1"}, {"compound_id": 3197322, "pref_name": "TRISODIUM 5-[(6-CHLORO-1,4-DIHYDRO-4-OXO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "PIYUPAFIPRFNDX-UHFFFAOYSA-K", "inchi": "InChI=1/C19H13ClN6O11S3.3Na/c20-17-22-18(24-19(28)23-17)21-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(27)14(8)11)26-25-10-3-1-2-4-12(10)39(32,33)34;;;/h1-7,27H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H2,21,22,23,24,28);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1N=C(Cl)NC(=N1)NC2=CC(=CC3=CC(=C(N=NC=4C=CC=CC4S(=O)(=O)[O-])C(O)=C32)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3260829, "pref_name": "SODIUM WARFARIN", "inchikey": "KYITYFHKDODNCQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1", "smiles": "[Na+].CC(=O)CC(C1=CC=CC=C1)C1=C([O-])C2=CC=CC=C2OC1=O"}, {"compound_id": 3444538, "pref_name": "1,1-DIETHYL-3-(2-PHENYL QUINAZOLIN-3-YL-4(3H)-ONE)THIOUREA", "inchikey": "ZHCUIWHRHDWWGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4OS/c1-3-22(4-2)19(25)21-23-17(14-10-6-5-7-11-14)20-16-13-9-8-12-15(16)18(23)24/h5-13H,3-4H2,1-2H3,(H,21,25)", "smiles": "CCN(CC)C(=S)NN1C(=O)c2ccccc2N=C1c3ccccc3"}, {"compound_id": 3435586, "pref_name": "VITISIN B", "inchikey": "WZKKRZSJTLGPHH-QGYUWUKLSA-N", "inchi": "InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52-,54+,55+,56-/m0/s1", "smiles": "Oc1ccc(cc1)[C@@H]2Oc3ccc(\\C=C\\c4cc(O)cc5O[C@@H]([C@@H](c6cc(O)cc(O)c6)c45)c7ccc(O)cc7)cc3[C@H]2c8cc(O)cc9O[C@@H]([C@@H](c%10cc(O)cc(O)c%10)c89)c%11ccc(O)cc%11"}, {"compound_id": 3255804, "pref_name": "1,3-BENZODIOXOLE, 5-(DIMETHOXYMETHYL)-", "inchikey": "UNANDJIJRBQOOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-11-10(12-2)7-3-4-8-9(5-7)14-6-13-8/h3-5,10H,6H2,1-2H3", "smiles": "COC(OC)c1ccc2OCOc2c1"}, {"compound_id": 3227043, "pref_name": "N-DESMETHYL-4-HYDROXY-ATOMOXETINE", "inchikey": "RDBXJTRXTFVOGY-MRXNPFEDSA-N", "inchi": "InChI=1S/C16H19NO2/c1-12-11-14(18)7-8-15(12)19-16(9-10-17)13-5-3-2-4-6-13/h2-8,11,16,18H,9-10,17H2,1H3/t16-/m1/s1", "smiles": "Cc1cc(ccc1O[C@H](CCN)c1ccccc1)O"}, {"compound_id": 3431318, "pref_name": "(2E,7E)-2,7-BIS(3,4-DIMETHOXYBENZYLIDENE)CYCLOHEPTANONE ", "inchikey": "OVCPLBUUFUNPLX-IWGRKNQJSA-N", "inchi": "InChI=1S/C25H28O5/c1-27-21-11-9-17(15-23(21)29-3)13-19-7-5-6-8-20(25(19)26)14-18-10-12-22(28-2)24(16-18)30-4/h9-16H,5-8H2,1-4H3/b19-13+,20-14+", "smiles": "COc1ccc(\\C=C\\2/CCCC\\C(=C/c3ccc(OC)c(OC)c3)\\C2=O)cc1OC"}, {"compound_id": 3206872, "pref_name": "1-ETHYL-2-PHENYL-1H-INDOLE", "inchikey": "RAKSXVONTIQCGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N/c1-2-17-15-11-7-6-10-14(15)12-16(17)13-8-4-3-5-9-13/h3-12H,2H2,1H3", "smiles": "CCn1c(cc2c1cccc2)c1ccccc1"}, {"compound_id": 3203588, "pref_name": "10-HETE", "inchikey": "ZUOCVLADVGGUGH-OVMCANAPSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-10-13-16-19(21)17-14-11-8-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b7-6-,9-8-,16-13-,17-14-", "smiles": "CCCCC/C=CC/C=CC(/C=CC/C=CCCCC(=O)O)O"}, {"compound_id": 3456956, "pref_name": "2-CHLORO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-4-FLUOROPHENYL ACETATE", "inchikey": "SEEHVUZZDJYEFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClF3N3O3/c1-5-17-19(12(21)18(5)11(15)16)9-4-10(22-6(2)20)7(13)3-8(9)14/h3-4,11H,1-2H3", "smiles": "CC(=O)Oc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl"}, {"compound_id": 3431141, "pref_name": "1-(3-CHLORO-4-METHYLPHENYL)-3-(3-OXO-1,3-DIHYDROISOBENZOFURAN-5-YL)THIOUREA ", "inchikey": "PLIIEBLRLWYQGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O2S/c1-9-2-4-12(7-14(9)17)19-16(22)18-11-5-3-10-8-21-15(20)13(10)6-11/h2-7H,8H2,1H3,(H2,18,19,22)", "smiles": "Cc1ccc(NC(=S)Nc2ccc3COC(=O)c3c2)cc1Cl"}, {"compound_id": 3256895, "pref_name": "1-BENZIMIDAZOLYL-3,5-DIMETHYLPYRAZOLE", "inchikey": "RUGYNGIMTAFTLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4/c1-8-7-9(2)16(15-8)12-13-10-5-3-4-6-11(10)14-12/h3-7H,1-2H3,(H,13,14)", "smiles": "Cc1cc(C)n(n1)-c1nc2ccccc2[nH]1"}, {"compound_id": 3262278, "pref_name": "NIFURPRAZINE", "inchikey": "XDWLRMBWIWKFNC-HNQUOIGGSA-N", "inchi": "InChI=1S/C10H8N4O3/c11-9-5-2-7(12-13-9)1-3-8-4-6-10(17-8)14(15)16/h1-6H,(H2,11,13)/b3-1+", "smiles": "Nc1ccc(C=Cc2ccc(o2)[N+]([O-])=O)nn1"}, {"compound_id": 3199638, "pref_name": "ACETIC ACID, (TRIPHENYLPHOSPHORANYLIDENE)-, METHYL ESTER", "inchikey": "NTNUDYROPUKXNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3", "smiles": "COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 2124994, "pref_name": "PIRBUTEROL ACETATE", "inchikey": "QSXMZJGGEWYVCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O3.C2H4O2/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;1-2(3)4/h4-5,11,13,15-17H,6-7H2,1-3H3;1H3,(H,3,4)", "smiles": "CC(=O)O.CC(C)(C)NCC(O)c1ccc(O)c(CO)n1"}, {"compound_id": 3457591, "pref_name": "8-ACETOXY-20-ETHYL-3,13,15-TRIHYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITAN-20-IUM-14-YL BENZOATE BROMIDE", "inchikey": "QKBOPFIDNJPMBP-NBSYIXSASA-N", "inchi": "InChI=1S/C34H47NO11.BrH/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33;/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3;1H/t19-,20-,21+,22-,23-,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-;/m1./s1", "smiles": "Br.CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](OC(=O)C)([C@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6OC(=O)c7ccccc7"}, {"compound_id": 3247049, "pref_name": "BACMECILLINAM", "inchikey": "XHKFBADIZIDYBU-UCMJJCQDSA-N", "inchi": "InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/t13?,14-,15+,17-/m1/s1", "smiles": "[Cl-].CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O.[H+]"}, {"compound_id": 3218350, "pref_name": "2-AMINO-3-CHLORO-1,4-NAPHTHOQUINONE", "inchikey": "OBLNWSCLAYSJJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2", "smiles": "NC1=C(Cl)C(=O)c2ccccc2C1=O"}, {"compound_id": 3441033, "pref_name": "RAC-METHYL 2-METHYL-3-PHENYLPROPANOATE", "inchikey": "ZQDZXEFWUCNPMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "COC(=O)C(C)Cc1ccccc1"}, {"compound_id": 3239104, "pref_name": "4-(DIMETHYLAMINO)BUTAN-1-OL", "inchikey": "QCTOLMMTYSGTDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO/c1-7(2)5-3-4-6-8/h8H,3-6H2,1-2H3", "smiles": "CN(C)CCCCO"}, {"compound_id": 3212431, "pref_name": "2-[2-(PIPERIDYL)ETHOXY]ETHANOL", "inchikey": "YVMNPPASXPOPIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO2/c11-7-9-12-8-6-10-4-2-1-3-5-10/h11H,1-9H2", "smiles": "OCCOCCN1CCCCC1"}, {"compound_id": 3445007, "pref_name": "ETHYL 2-(1-(2-(3-BENZOYLPHENYL)PROPANOYL)PYRROLIDINE-2-CARBOXAMIDO)-3-MERCAPTOPROPANOATE", "inchikey": "KKPKCTYGTNFWAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30N2O5S/c1-3-33-26(32)21(16-34)27-24(30)22-13-8-14-28(22)25(31)17(2)19-11-7-12-20(15-19)23(29)18-9-5-4-6-10-18/h4-7,9-12,15,17,21-22,34H,3,8,13-14,16H2,1-2H3,(H,27,30)", "smiles": "CCOC(=O)C(CS)NC(=O)C1CCCN1C(=O)C(C)c2cccc(c2)C(=O)c3ccccc3"}, {"compound_id": 3228814, "pref_name": "2-ISOPROPYL-5-METHYLCYCLOHEXYL 2-ETHYLACRYLATE", "inchikey": "JOORVZPXBJMPEI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h10-11,13-14H,5-9H2,1-4H3", "smiles": "O=C(OC1CC(C)CCC1C(C)C)C(=C)CC"}, {"compound_id": 3446764, "pref_name": "N-(2,5-DIMETHOXYBENZYL)-4-OCTYLBENZAMIDE", "inchikey": "WAPMQBYZVFEEMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33NO3/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)24(26)25-18-21-17-22(27-2)15-16-23(21)28-3/h11-17H,4-10,18H2,1-3H3,(H,25,26)", "smiles": "CCCCCCCCc1ccc(cc1)C(=O)NCc2cc(OC)ccc2OC"}, {"compound_id": 3436772, "pref_name": "(E)-N-(2-HYDROXYETHYL)-3-(3-HYDROXYPHENYL)ACRYLAMIDE", "inchikey": "VCFADLTZRRITPV-SNAWJCMRSA-N", "inchi": "InChI=1S/C11H13NO3/c13-7-6-12-11(15)5-4-9-2-1-3-10(14)8-9/h1-5,8,13-14H,6-7H2,(H,12,15)/b5-4+", "smiles": "OCCNC(=O)\\C=C\\c1cccc(O)c1"}, {"compound_id": 3199727, "pref_name": "3,5-DIHYDROXY-7-METHOXY-2-(4-METHOXYPHENYL)-4-BENZOPYRONE", "inchikey": "KZBAXKKOXPLOBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)17-16(20)15(19)14-12(18)7-11(22-2)8-13(14)23-17/h3-8,18,20H,1-2H3", "smiles": "COc1ccc(cc1)c1c(O)c(=O)c2c(o1)cc(OC)cc2O"}, {"compound_id": 3219347, "pref_name": "(E)-1,1-DIMETHOXYHEX-2-ENE", "inchikey": "OSVRJMZINDGZFB-VOTSOKGWSA-N", "inchi": "InChI=1/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h6-8H,4-5H2,1-3H3", "smiles": "O(C)C(OC)C=CCCC"}, {"compound_id": 3220091, "pref_name": "IOFETAMINE (123 I)", "inchikey": "ISEHJSHTIVKELA-DCWJVSPSSA-N", "inchi": "InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/i13-4", "smiles": "CC(C)NC(C)Cc1ccc([123I])cc1"}, {"compound_id": 3217399, "pref_name": "4-METHYLDODEC-2-ENE-1-NITRILE", "inchikey": "MXRVPBVPWKZJCS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H23N/c1-3-4-5-6-7-8-10-13(2)11-9-12-14/h9,11,13H,3-8,10H2,1-2H3", "smiles": "N#CC=CC(C)CCCCCCCC"}, {"compound_id": 3207160, "pref_name": "BENZYLBIS(2-HYDROXYETHYL)METHYLAMMONIUM HYDROXIDE", "inchikey": "ZHRRAVIVNPZSEW-UHFFFAOYSA-M", "inchi": "InChI=1/C12H20NO2.H2O/c1-13(7-9-14,8-10-15)11-12-5-3-2-4-6-12;/h2-6,14-15H,7-11H2,1H3;1H2/q+1;/p-1", "smiles": "[OH-].OCC[N+](C)(CC=1C=CC=CC1)CCO"}, {"compound_id": 3198965, "pref_name": "VINBARBITAL", "inchikey": "RAFOHKSPUDGZPR-VOTSOKGWSA-N", "inchi": "InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6+", "smiles": "CCC=C(/C)C1(CC)C(=O)NC(=O)NC1=O"}, {"compound_id": 3453721, "pref_name": "PYOLUTEORIN", "inchikey": "JPGWTZORMBTNMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7Cl2NO3/c12-5-4-6(14-11(5)13)10(17)9-7(15)2-1-3-8(9)16/h1-4,14-16H", "smiles": "Oc1cccc(O)c1C(=O)c2cc(Cl)c(Cl)[nH]2"}, {"compound_id": 3231588, "pref_name": "N-(N-GLYCYL-L-LEUCYL)GLYCINE", "inchikey": "CCBIBMKQNXHNIN-ZETCQYMHSA-N", "inchi": "InChI=1/C10H19N3O4/c1-6(2)3-7(13-8(14)4-11)10(17)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)", "smiles": "O=C(O)CNC(=O)C(NC(=O)CN)CC(C)C"}, {"compound_id": 3450726, "pref_name": "4,5-DIHYDRO-4-(3,4,5-TRIMETHOXYPHENYL)-6-PHENYL-2HINDAZOL-3-OL", "inchikey": "DHLAVAADLFCNCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O4/c1-26-18-11-15(12-19(27-2)21(18)28-3)16-9-14(13-7-5-4-6-8-13)10-17-20(16)22(25)24-23-17/h4-8,10-12,16H,9H2,1-3H3,(H2,23,24,25)", "smiles": "COc1cc(cc(OC)c1OC)C2CC(=Cc3n[nH]c(O)c23)c4ccccc4"}, {"compound_id": 3435013, "pref_name": "N-(6-(4-CHLOROPHENOXY)PYRIDAZIN-3-YLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "VRTUWAGYJSZBNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11ClF2N4O3/c19-10-4-6-11(7-5-10)28-15-9-8-14(24-25-15)22-18(27)23-17(26)16-12(20)2-1-3-13(16)21/h1-9H,(H2,22,23,24,26,27)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Oc3ccc(Cl)cc3)nn2"}, {"compound_id": 3446088, "pref_name": "1-ETHYL-6-FLUORO-3-(5-(PHENOXYMETHYL)-1,3,4-OXADIAZOL-2-YL)-7-(PIPERAZIN-1-YL)QUINOLIN-4(1H)-ONE", "inchikey": "QFIFEEVDFSUDIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24FN5O3/c1-2-29-14-18(24-28-27-22(33-24)15-32-16-6-4-3-5-7-16)23(31)17-12-19(25)21(13-20(17)29)30-10-8-26-9-11-30/h3-7,12-14,26H,2,8-11,15H2,1H3", "smiles": "CCN1C=C(C(=O)c2cc(F)c(cc12)N3CCNCC3)c4oc(COc5ccccc5)nn4"}, {"compound_id": 3248034, "pref_name": "SCOPOLAMINE N-OXIDE HYDROBROMIDE", "inchikey": "MGNNYKWRWHQLCR-FDJOISAFSA-N", "inchi": "InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+,18+/m0/s1", "smiles": "[Br-].C[N+]1([O-])[C@H]2CC(C[C@H]1[C@@H]1O[C@H]21)OC(=O)[C@H](CO)c1ccccc1.[H+]"}, {"compound_id": 3458291, "pref_name": "1-(2-FLUORO-4-METHOXYPHENYL)-3-(2,4-DIMETHOXYPHENYL)PROP-2-ENE-1-ONE", "inchikey": "OETYUPKNGICKLH-WEVVVXLNSA-N", "inchi": "InChI=1S/C18H17FO4/c1-21-13-7-8-15(16(19)10-13)17(20)9-5-12-4-6-14(22-2)11-18(12)23-3/h4-11H,1-3H3/b9-5+", "smiles": "COc1ccc(C(=O)\\C=C\\c2ccc(OC)cc2OC)c(F)c1"}, {"compound_id": 3240623, "pref_name": "4-PHENYLBUTENONE OXIME", "inchikey": "OGVPVEBIPIJKEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11NO/c1-9(11-12)7-8-10-5-3-2-4-6-10/h2-8,12H,1H3", "smiles": "ON=C(C=CC=1C=CC=CC1)C"}, {"compound_id": 3438844, "pref_name": "4-(5-AMINO-7-(2-CHLOROPHENYL)-6-CYANO-7HPYRANO[2,3-D]THIAZOL-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "ZWDSUMFYUFWPSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClN5O3S2/c20-14-4-2-1-3-12(14)15-13(9-21)17(22)28-18-16(15)29-19(25-18)24-10-5-7-11(8-6-10)30(23,26)27/h1-8,15H,22H2,(H,24,25)(H2,23,26,27)", "smiles": "NC1=C(C#N)C(c2ccccc2Cl)c3sc(Nc4ccc(cc4)S(=O)(=O)N)nc3O1"}, {"compound_id": 3240172, "pref_name": "HENICOSYL METHACRYLATE", "inchikey": "BYFBMQIXUIFFAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-25(26)24(2)3/h2,4-23H2,1,3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 2126920, "pref_name": "HKI-357", "inchikey": "NERXPXBELDBEPZ-RMKNXTFCSA-N", "inchi": "InChI=1S/C31H29ClFN5O3/c1-4-40-29-16-26-24(15-27(29)37-30(39)9-6-12-38(2)3)31(21(17-34)18-35-26)36-23-10-11-28(25(32)14-23)41-19-20-7-5-8-22(33)13-20/h5-11,13-16,18H,4,12,19H2,1-3H3,(H,35,36)(H,37,39)/b9-6+", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C"}, {"compound_id": 3443310, "pref_name": "N-BENZYLIDENE(PYRIDIN-3-YL)METHANAMINE", "inchikey": "ZPIXENBXSCJWDP-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H12N2/c1-2-5-12(6-3-1)9-15-11-13-7-4-8-14-10-13/h1-10H,11H2/b15-9+", "smiles": "C(\\N=C\\c1ccccc1)c2cccnc2"}, {"compound_id": 3445619, "pref_name": "7-(2-MORPHOLINOETHOXY)-5-HYDROXY-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "PUIOIUOHRRRCHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO5/c23-17-12-16(26-11-8-22-6-9-25-10-7-22)13-20-21(17)18(24)14-19(27-20)15-4-2-1-3-5-15/h1-5,12-14,23H,6-11H2", "smiles": "Oc1cc(OCCN2CCOCC2)cc3OC(=CC(=O)c13)c4ccccc4"}, {"compound_id": 3247499, "pref_name": "TROPIRINE", "inchikey": "DPNODNPIXASWQY-RPIYSHSISA-N", "inchi": "InChI=1S/C22H24N2O/c1-24-16-9-10-17(24)14-18(13-16)25-22-19-6-3-2-5-15(19)8-11-21-20(22)7-4-12-23-21/h2-8,11-12,16-18,22H,9-10,13-14H2,1H3/t16-,17+,18?,22?", "smiles": "CN1[C@@H]2CC[C@H]1CC(C2)OC3c4ccccc4C=Cc5ncccc35.OC(=O)C=C/C(O)=O"}, {"compound_id": 3206917, "pref_name": "POLY(3,5-DIMETHYLPHENOL-CO-FORMALDEHYDE)", "inchikey": "CHDQVBAPUJDYOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O.CH2O/c1-6-3-7(2)5-8(9)4-6;1-2/h3-5,9H,1-2H3;1H2", "smiles": "C=O.CC1=CC(O)=CC(C)=C1"}, {"compound_id": 3240709, "pref_name": "3-[2-[(4-CINNAMYL-1-PIPERAZINYL)METHYL]-1H-BENZIMIDAZOL-1-YL]PROPIOPHENONE DIMALEATE", "inchikey": "HQQKMIFTIIWMIQ-FCZZSTBBSA-N", "inchi": "InChI=1/C30H32N4O.2C4H4O4/c35-29(26-13-5-2-6-14-26)17-19-34-28-16-8-7-15-27(28)31-30(34)24-33-22-20-32(21-23-33)18-9-12-25-10-3-1-4-11-25;2*5-3(6)1-2-4(7)8/h1-16H,17-24H2;2*1-2H,(H,5,6)(H,7,8)", "smiles": "O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(C=1C=CC=CC1)CCN2C=3C=CC=CC3N=C2CN4CCN(CC=CC=5C=CC=CC5)CC4"}, {"compound_id": 3227050, "pref_name": "ETHYLENEBIS[OXY(2-HYDROXYPROPANE-1,3-DIYL)] DIMETHACRYLATE", "inchikey": "YPBNDGVRPOECEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O8/c1-11(2)15(19)23-9-13(17)7-21-5-6-22-8-14(18)10-24-16(20)12(3)4/h13-14,17-18H,1,3,5-10H2,2,4H3", "smiles": "CC(=C)C(=O)OCC(O)COCCOCC(O)COC(=O)C(C)=C"}, {"compound_id": 3214484, "pref_name": "ADOGEN 283", "inchikey": "YOFPVMWVLDSWKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H55N/c1-25(2)21-17-13-9-5-7-11-15-19-23-27-24-20-16-12-8-6-10-14-18-22-26(3)4/h25-27H,5-24H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCNCCCCCCCCCCC(C)C"}, {"compound_id": 3200781, "pref_name": "CEPHALOSPORIN C", "inchikey": "HOKIDJSKDBPKTQ-GLXFQSAKSA-N", "inchi": "InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1", "smiles": "CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O"}, {"compound_id": 3211152, "pref_name": "1-PROPANOL, 2-[1-(3,3-DIMETHYLCYCLOHEXYL)ETHOXY]-2-METHYL-, 1-PROPANOATE", "inchikey": "LSTSBZKIQFOPHA-UHFFFAOYNA-N", "inchi": "InChI=1S/C17H32O3/c1-7-15(18)19-12-17(5,6)20-13(2)14-9-8-10-16(3,4)11-14/h13-14H,7-12H2,1-6H3/t13-,14-/m0/s1", "smiles": "CCC(=O)OCC(C)(C)OC(C)C1CCCC(C)(C)C1"}, {"compound_id": 3456885, "pref_name": "2-ACETYL-6-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)BENZOIC ACID", "inchikey": "OHJWTHRIIRUPAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O6/c1-8(18)9-5-4-6-10(13(9)14(19)20)23-15-16-11(21-2)7-12(17-15)22-3/h4-7H,1-3H3,(H,19,20)", "smiles": "COc1cc(OC)nc(Oc2cccc(C(=O)C)c2C(=O)O)n1"}, {"compound_id": 3447105, "pref_name": "ITOL C", "inchikey": "RTTRCBQMIVGVHU-MMGSHDRVSA-N", "inchi": "InChI=1S/C20H32O7/c1-9(2)19(25)12(21)10-14(3)8-18(24)16(19,5)20(10,26)13(27-18)11-15(4,22)6-7-17(11,14)23/h9-13,21-26H,6-8H2,1-5H3/t10-,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@H](O)[C@H]2[C@@]3(C)C[C@]4(O)O[C@H]([C@@H]5[C@@](C)(O)CC[C@]35O)[C@@]2(O)[C@]14C"}, {"compound_id": 3194822, "pref_name": "4-DIMETHYLAMINO-3-METHYL-2-BUTANONE", "inchikey": "SDABKFFSTRDBBD-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H15NO/c1-6(7(2)9)5-8(3)4/h6H,5H2,1-4H3/t6-/m0/s1", "smiles": "CC(CN(C)C)C(=O)C"}, {"compound_id": 3228684, "pref_name": "PHENOL, 2,4-BIS(1,1-DIMETHYLETHYL)-6-(PHENYLMETHYL)-", "inchikey": "DALXAKMWLANGNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)19(22)18(14-17)21(4,5)6/h7-11,13-14,22H,12H2,1-6H3", "smiles": "CC(C)(C)C1=CC(=C(O)C(CC2=CC=CC=C2)=C1)C(C)(C)C"}, {"compound_id": 3450863, "pref_name": "N-(4-(4-CYANOPHENOXY)BENZYL)-3-ETHYL-1-METHYL-N-PENTANOYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ISGWZSLCYWOVHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N4O3/c1-4-6-7-25(31)30(26(32)24-16-21(5-2)28-29(24)3)18-20-10-14-23(15-11-20)33-22-12-8-19(17-27)9-13-22/h8-16H,4-7,18H2,1-3H3", "smiles": "CCCCC(=O)N(Cc1ccc(Oc2ccc(cc2)C#N)cc1)C(=O)c3cc(CC)nn3C"}, {"compound_id": 3252943, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, 4,4'-CARBONYLBIS-", "inchikey": "UITKHKNFVCYWNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)", "smiles": "[O-]C(=O)c1c(cc(cc1)C(=O)c1cc(C(=O)[O-])c(cc1)C(=O)[O-])C(=O)[O-]"}, {"compound_id": 3231017, "pref_name": "7-HYDROXYOLANZAPINE", "inchikey": "SMNUCABXNXAPBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4OS/c1-11-9-13-16(21-7-5-20(2)6-8-21)18-15-10-12(22)3-4-14(15)19-17(13)23-11/h3-4,9-10,19,22H,5-8H2,1-2H3", "smiles": "Cc1cc2C(=Nc3cc(ccc3Nc2s1)O)N1CCN(C)CC1"}, {"compound_id": 3226110, "pref_name": "3-(BENZYLOXY)-4-METHOXYBENZYL ALCOHOL", "inchikey": "USBKCBSYNCWKLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O3/c1-17-14-8-7-13(10-16)9-15(14)18-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3", "smiles": "COc1c(OCc2ccccc2)cc(CO)cc1"}, {"compound_id": 3439709, "pref_name": "N-(3-MERCAPTO-5-(NAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-4-YL)-4-NITROBENZAMIDE", "inchikey": "LBRZYWBELPUVKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13N5O3S/c25-18(13-8-10-14(11-9-13)24(26)27)22-23-17(20-21-19(23)28)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,21,28)(H,22,25)", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)Nn2c(S)nnc2c3cccc4ccccc34"}, {"compound_id": 3205574, "pref_name": "2-CHLOROPHENOXYACETIC ACID", "inchikey": "OPQYFNRLWBWCST-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)COc1c(Cl)cccc1"}, {"compound_id": 3245863, "pref_name": "1-METHYLPIPERIDIN-4-YL 2-AMINOBENZOATE", "inchikey": "XLPQZGUNICBTCY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2O2/c1-15-8-6-10(7-9-15)17-13(16)11-4-2-3-5-12(11)14/h2-5,10H,6-9,14H2,1H3", "smiles": "O=C(OC1CCN(C)CC1)C=2C=CC=CC2N"}, {"compound_id": 3203128, "pref_name": "2-DECEN-1-OL", "inchikey": "QOPYYRPCXHTOQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3", "smiles": "CCCCCCCC=CCO"}, {"compound_id": 3198271, "pref_name": "2,4-DICHLORO-3-NITRO-5-(TRIFLUOROMETHYL)ANILINE", "inchikey": "KNWAJRPXIOYPQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2F3N2O2/c8-4-2(7(10,11)12)1-3(13)5(9)6(4)14(15)16/h1H,13H2", "smiles": "Nc1cc(c(Cl)c(c1Cl)N(=O)=O)C(F)(F)F"}, {"compound_id": 3200348, "pref_name": "BENZENESULFONIC ACID, 3-[[4-[(2-HYDROXY-5-METHYLPHENYL)AZO]-1-NAPHTHALENYL]AZO]-", "inchikey": "YZPDBHYMZMUJHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N4O4S/c1-15-9-12-23(28)22(13-15)27-26-21-11-10-20(18-7-2-3-8-19(18)21)25-24-16-5-4-6-17(14-16)32(29,30)31/h2-14,26H,1H3,(H,29,30,31)/b25-24+,27-22+", "smiles": "CC1=C/C(=NNc2ccc(N=Nc3cc(ccc3)S(=O)(=O)O)c3ccccc23)/C(=O)C=C1"}, {"compound_id": 3432566, "pref_name": "ETOXAZOLE", "inchikey": "IXSZQYVWNJNRAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3", "smiles": "CCOc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)(C)C"}, {"compound_id": 3242586, "pref_name": "3,5-BIS(TRIFLUOROMETHYL)BENZOHYDRAZIDE", "inchikey": "GBBRFBSFWKFTMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6F6N2O/c10-8(11,12)5-1-4(7(18)17-16)2-6(3-5)9(13,14)15/h1-3H,16H2,(H,17,18)", "smiles": "O=C(NN)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F"}, {"compound_id": 2125940, "pref_name": "BEMPEDOIC ACID", "inchikey": "HYHMLYSLQUKXKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)", "smiles": "CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O"}, {"compound_id": 3259527, "pref_name": "N,N-DIMETHYLISOBUTYLAMINE", "inchikey": "GDHRQDYGUDOEIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15N/c1-6(2)5-7(3)4/h6H,5H2,1-4H3", "smiles": "N(C)(C)CC(C)C"}, {"compound_id": 3214202, "pref_name": "7ALPHA-HYDROXY-ESTRONE", "inchikey": "MXXBVPDRVYYYJY-JIHIFKDMSA-N", "inchi": "InChI=1S/C18H22O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-15,17,19-20H,4-7,9H2,1H3/t13-,14+,15-,17?,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(cc4C[C@H](C3[C@@H]1CCC2=O)O)O"}, {"compound_id": 3222716, "pref_name": "4-HEXYLOXYANILINE", "inchikey": "DJRKHTCUXRGYEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3", "smiles": "CCCCCCOc1ccc(N)cc1"}, {"compound_id": 3205856, "pref_name": "SODIUM 9,10-DIHYDRO-1,5-DIHYDROXY-4,8-BIS(METHYLAMINO)-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "XOHRRWJKOPPAKU-UHFFFAOYSA-M", "inchi": "InChI=1/C16H14N2O7S.Na/c1-17-6-3-4-8(19)12-10(6)16(22)13-11(15(12)21)7(18-2)5-9(14(13)20)26(23,24)25;/h3-5,17-20H,1-2H3,(H,23,24,25);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C(O)=CC=C(NC)C2C(=O)C3=C(O)C(=CC(NC)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3240766, "pref_name": "BISOXATIN", "inchikey": "BPKUDUSVDVLOPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO4/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)19(24)21-17-3-1-2-4-18(17)25-20/h1-12,22-23H,(H,21,24)", "smiles": "Oc1ccc(cc1)C1(Oc2c(NC1=O)cccc2)c1ccc(O)cc1"}, {"compound_id": 3199600, "pref_name": "1,1,3,3-TETRAMETHYL-1,3-DIPHENYLDISILOXANE", "inchikey": "YQJPWWLJDNCSCN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22OSi2/c1-18(2,15-11-7-5-8-12-15)17-19(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3", "smiles": "O([Si](C=1C=CC=CC1)(C)C)[Si](C=2C=CC=CC2)(C)C"}, {"compound_id": 3437908, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-3-(PHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "UYULGDPUZIMSAC-NVQSTNCTSA-N", "inchi": "InChI=1S/C28H25ClN4O2/c1-35-24-14-12-20(13-15-24)25-19-26(32-16-5-6-17-32)33(23-11-7-8-21(29)18-23)28(34)27(25)31-30-22-9-3-2-4-10-22/h2-4,7-15,18-19H,5-6,16-17H2,1H3/b31-30+", "smiles": "COc1ccc(cc1)C2=C(N=Nc3ccccc3)C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3241512, "pref_name": "4-METHYLCYCLOHEXANECARBOXYLIC ACID", "inchikey": "QTDXSEZXAPHVBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-", "smiles": "CC1CCC(CC1)C(=O)O"}, {"compound_id": 3261387, "pref_name": "3-[(2,5-DIHYDRO-2-METHYL-3-FURYL)THIO]TETRAHYDRO-2-METHYLFURAN-3-THIOL", "inchikey": "AGRIHDPBJMXWRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2S2/c1-7-9(3-5-11-7)14-10(13)4-6-12-8(10)2/h3,7-8,13H,4-6H2,1-2H3", "smiles": "SC1(SC2=CCOC2C)CCOC1C"}, {"compound_id": 3458608, "pref_name": "8-METHYL-2-({[(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL](PROPAN-2-YL)AMINO}METHYL)IMIDAZO[1,2-A]PYRIDIN-1-IUM", "inchikey": "XLNDVZHABMGNEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N5O/c1-14(2)26(12-16-11-25-10-6-7-15(3)20(25)22-16)13-19-23-18-9-5-4-8-17(18)21(27)24-19/h4-11,14H,12-13H2,1-3H3,(H,23,24,27)", "smiles": "CC(C)N(CC1=Nc2ccccc2C(=O)N1)Cc3cn4cccc(C)c4n3"}, {"compound_id": 3211208, "pref_name": "SODIUM 6-AMINO-5-[[3-[[(2-ETHYLPHENYL)AMINO]SULPHONYL]-4-METHYLPHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "NHRIRNIOGRYFRS-UHFFFAOYSA-M", "inchi": "InChI=1/C25H24N4O5S2.Na/c1-3-17-6-4-5-7-23(17)29-35(30,31)24-15-19(10-8-16(24)2)27-28-25-21-12-11-20(36(32,33)34)14-18(21)9-13-22(25)26;/h4-15,29H,3,26H2,1-2H3,(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC(N)=C2N=NC3=CC=C(C(=C3)S(=O)(=O)NC=4C=CC=CC4CC)C)=C1"}, {"compound_id": 3214167, "pref_name": "3-(P-CUMENYL)-2-METHYLPROPANOL", "inchikey": "RQRYGVZUUYYXGA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,10-11,14H,8-9H2,1-3H3", "smiles": "OCC(C)CC1=CC=C(C=C1)C(C)C"}, {"compound_id": 3194274, "pref_name": "O-PHENOXYANILINE", "inchikey": "NMFFUUFPJJOWHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2", "smiles": "Nc1ccccc1Oc1ccccc1"}, {"compound_id": 3201840, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-8-[(2,4-DIBROMOPHENYL)AMINO]-4,5-DIHYDROXY-", "inchikey": "BSAIZSQXJWMWFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12Br2N2O4/c21-8-1-3-11(9(22)7-8)24-12-4-6-14(26)18-16(12)19(27)15-10(23)2-5-13(25)17(15)20(18)28/h1-7,24-26H,23H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(Nc3ccc(Br)cc3Br)ccc(O)c1C2=O"}, {"compound_id": 3445004, "pref_name": "1((2S)-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYL)-4-HYDROXYPYRROLIDINE-2-CARBOXYLIC ACID 2-MERCAPTOETHYLAMIDE", "inchikey": "IJIYGFDQPZLRLV-LJSZUPLFSA-N", "inchi": "InChI=1S/C21H26N2O4S/c1-13(14-3-4-16-10-18(27-2)6-5-15(16)9-14)21(26)23-12-17(24)11-19(23)20(25)22-7-8-28/h3-6,9-10,13,17,19,24,28H,7-8,11-12H2,1-2H3,(H,22,25)/t13-,17?,19?/m0/s1", "smiles": "COc1ccc2cc(ccc2c1)[C@H](C)C(=O)N3CC(O)CC3C(=O)NCCS"}, {"compound_id": 3231522, "pref_name": "2-PROPEN-1-OL, 2-METHYL-3-PHENYL-", "inchikey": "LLNAMUJRIZIXHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-7,11H,8H2,1H3", "smiles": "CC(O)/C=C/c1ccccc1"}, {"compound_id": 2126717, "pref_name": "FILANESIB", "inchikey": "LLXISKGBWFTGEI-FQEVSTJZSA-N", "inchi": "InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1", "smiles": "CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCN)c1ccccc1"}, {"compound_id": 3221403, "pref_name": "PIRMENOL", "inchikey": "APUDBKTWDCXQJA-QIDMFYOTSA-N", "inchi": "InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22?", "smiles": "C[C@@H]1CCC[C@@H](N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C"}, {"compound_id": 3202737, "pref_name": "TRIETHYL(2-HYDROXYETHYL)AMMONIUM CHLORIDE", "inchikey": "HABNQJVSCNCEQV-UHFFFAOYSA-M", "inchi": "InChI=1/C8H20NO.ClH/c1-4-9(5-2,6-3)7-8-10;/h10H,4-8H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](CC)(CC)CC"}, {"compound_id": 3214113, "pref_name": "2-[P-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-N-ETHYLANILINO]ETHANOL", "inchikey": "IZKMDTFNKCYTOU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16Cl2N4O3/c1-2-21(7-8-23)12-5-3-11(4-6-12)19-20-16-14(17)9-13(22(24)25)10-15(16)18/h3-6,9-10,23H,2,7-8H2,1H3", "smiles": "O=[N+]([O-])C1=CC(Cl)=C(N=NC2=CC=C(C=C2)N(CC)CCO)C(Cl)=C1"}, {"compound_id": 3195196, "pref_name": "(2E)-2-ETHYL-4-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)-2-BUTEN-1-OL", "inchikey": "KHQDWCKZXLWDNM-KPKJPENVSA-N", "inchi": "InChI=1S/C14H24O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,13,15H,5,8-10H2,1-4H3/b12-7+", "smiles": "CC\\C(CO)=C/CC1CC=C(C)C1(C)C"}, {"compound_id": 3445800, "pref_name": "N-(2,4-DICHLORO-BENZYL)-N-[3-(4-OXO-4H-BENZOPYRANE-2-YL)BENZYL]-3-PHENYLACRYLAMIDE", "inchikey": "IQKWIIGPIJUKSR-DTQAZKPQSA-N", "inchi": "InChI=1S/C32H23Cl2NO3/c33-26-15-14-25(28(34)18-26)21-35(32(37)16-13-22-7-2-1-3-8-22)20-23-9-6-10-24(17-23)31-19-29(36)27-11-4-5-12-30(27)38-31/h1-19H,20-21H2/b16-13+", "smiles": "Clc1ccc(CN(Cc2cccc(c2)C3=CC(=O)c4ccccc4O3)C(=O)\\C=C\\c5ccccc5)c(Cl)c1"}, {"compound_id": 3431896, "pref_name": "5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB]", "inchikey": "WBSMIPAMAXNXFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)", "smiles": "OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+](=O)[O-]"}, {"compound_id": 3440943, "pref_name": "2-ACETYL-1,2,5,6-TETRAHYDRO-4H-1,5-METHANO-BENZO[E][1,3]DIAZOCIN-3-YLIDENE-CYANAMIDE", "inchikey": "SYWATUJVFMZHOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O/c1-9(19)18-13-7-11(17-14(18)16-8-15)6-10-4-2-3-5-12(10)13/h2-5,11,13H,6-7H2,1H3,(H,16,17)", "smiles": "CC(=O)N1C2CC(Cc3ccccc23)N/C/1=N\\C#N"}, {"compound_id": 3448919, "pref_name": "N-{5-[2-(N,N-DIMETHYLSULFAMOYL)-4,5-DIMETHOXY-BENZYL]-1,3,4-THIADIAZOL-2-YL}-N-PHENYLAMINE", "inchikey": "MXCWDVRVQQGSIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O4S2/c1-23(2)29(24,25)17-12-16(27-4)15(26-3)10-13(17)11-18-21-22-19(28-18)20-14-8-6-5-7-9-14/h5-10,12H,11H2,1-4H3,(H,20,22)", "smiles": "COc1cc(Cc2nnc(Nc3ccccc3)s2)c(cc1OC)S(=O)(=O)N(C)C"}, {"compound_id": 3231131, "pref_name": "2-[2-(2,6-DICHLORO-3-SULFOOXYANILINO)PHENYL]ACETIC ACID", "inchikey": "OJTDRDPBNNTVRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO6S/c15-9-5-6-11(23-24(20,21)22)13(16)14(9)17-10-4-2-1-3-8(10)7-12(18)19/h1-6,17H,7H2,(H,18,19)(H,20,21,22)", "smiles": "c1ccc(c(c1)CC(=O)O)Nc1c(ccc(c1Cl)OS(=O)(=O)O)Cl"}, {"compound_id": 3434907, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[2-METHOXY-5-(TRIFLUOROMETHYL)-PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "KBFIPMGWOHTGAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20F3IN2O3/c1-19(2,3)26-18(28)16-12(6-5-7-13(16)24)17(27)25-14-10-11(20(21,22)23)8-9-15(14)29-4/h5-10H,1-4H3,(H,25,27)(H,26,28)", "smiles": "COc1ccc(cc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)C)C(F)(F)F"}, {"compound_id": 3261016, "pref_name": "TETRADECAHYDRO-7-ISOPROPYL-1,4A-DIMETHYLPHENANTHREN-1-CARBOXYLIC ACID", "inchikey": "YPGLTKHJEQHKSS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H34O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h13-17H,5-12H2,1-4H3,(H,21,22)", "smiles": "O=C(O)C1(C)CCCC2(C)C3CCC(CC3CCC12)C(C)C"}, {"compound_id": 3454015, "pref_name": "(R)-4-((R)-1-BUTOXY-1-OXOPROPAN-2-YLOXY)PHENYL 2-(4-(5-CHLORO-3-FLUOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "OELOVFPXZQMMBO-QZTJIDSGSA-N", "inchi": "InChI=1S/C27H27ClFNO7/c1-4-5-14-33-26(31)17(2)34-20-8-12-23(13-9-20)37-27(32)18(3)35-21-6-10-22(11-7-21)36-25-24(29)15-19(28)16-30-25/h6-13,15-18H,4-5,14H2,1-3H3/t17-,18-/m1/s1", "smiles": "CCCCOC(=O)[C@@H](C)Oc1ccc(OC(=O)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2)cc1"}, {"compound_id": 3237697, "pref_name": "1-(OCTAHYDRO-7,7,8,8-TETRAMETHYL-2,3B-METHANO-3BH-CYCLOPENTA[1,3]CYCLOPROPA[1,2]BENZEN-4-YL)ETHANONE", "inchikey": "HKTIONFMGKWLBV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O/c1-10(18)12-6-7-14(2,3)16-9-11-8-13(16)17(12,16)15(11,4)5/h11-13H,6-9H2,1-5H3", "smiles": "O=C(C)C1CCC(C)(C)C23CC4CC2C13C4(C)C"}, {"compound_id": 3208560, "pref_name": "8-(1,1-DIMETHYLETHYL)-2-METHYL-1,4-DIOXASPIRO[4.5]DECANE", "inchikey": "HFFWINBWALELJR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-10-9-14-13(15-10)7-5-11(6-8-13)12(2,3)4/h10-11H,5-9H2,1-4H3", "smiles": "O1CC(OC12CCC(CC2)C(C)(C)C)C"}, {"compound_id": 3432600, "pref_name": "ZOXAMIDE", "inchikey": "SOUGWDPPRBKJEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)", "smiles": "CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl"}, {"compound_id": 3440887, "pref_name": "N-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL)-5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "NEASIGPWICUFPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClF3N5O2S/c1-7-5-12-20-13(21-23(12)8(2)19-7)26(24,25)22-11-4-3-9(6-10(11)15)14(16,17)18/h3-6,22H,1-2H3", "smiles": "Cc1cc2nc(nn2c(C)n1)S(=O)(=O)Nc3ccc(cc3Cl)C(F)(F)F"}, {"compound_id": 3435938, "pref_name": "N,N'-(ETHANE-1,2-DIYL)BIS(3-METHOXYBENZENESULFONAMIDE)", "inchikey": "OZWISQGNJZCNSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O6S2/c1-23-13-5-3-7-15(11-13)25(19,20)17-9-10-18-26(21,22)16-8-4-6-14(12-16)24-2/h3-8,11-12,17-18H,9-10H2,1-2H3", "smiles": "COc1cccc(c1)S(=O)(=O)NCCNS(=O)(=O)c2cccc(OC)c2"}, {"compound_id": 3241900, "pref_name": "N-HEX-5-ENYLADIPAMIDE", "inchikey": "DIFFWVVIHKVXDB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22N2O2/c1-2-3-4-7-10-14-12(16)9-6-5-8-11(13)15/h2H,1,3-10H2,(H2,13,15)(H,14,16)", "smiles": "O=C(N)CCCCC(=O)NCCCCC=C"}, {"compound_id": 3428227, "pref_name": "5-NITROISATIN", "inchikey": "UNMYHYODJHKLOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2O4/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12/h1-3H,(H,9,11,12)", "smiles": "[O-][N+](=O)c1ccc2NC(=O)C(=O)c2c1"}, {"compound_id": 2324418, "pref_name": "MESDOPETAM", "inchikey": "OSBPYFBXSLJHCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18FNO3S/c1-3-4-14-5-6-17-11-7-10(13)8-12(9-11)18(2,15)16/h7-9,14H,3-6H2,1-2H3", "smiles": "CCCNCCOc1cc(F)cc(S(C)(=O)=O)c1"}, {"compound_id": 3203587, "pref_name": "L-TYROSINE, METHYL ESTER, HYDROCHLORIDE (1:1)", "inchikey": "VXYFARNRGZWHTJ-FVGYRXGTSA-N", "inchi": "InChI=1S/C10H13NO3.ClH/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7;/h2-5,9,12H,6,11H2,1H3;1H/t9-;/m0./s1", "smiles": "Cl.COC(=O)[C@@H](N)Cc1ccc(O)cc1"}, {"compound_id": 3429752, "pref_name": "1-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)PIPERIDIN-4-ONE ", "inchikey": "IRHTWLKWBXJAQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19BrClNO2/c20-16-3-6-19(24-13-14-1-4-17(21)5-2-14)15(11-16)12-22-9-7-18(23)8-10-22/h1-6,11H,7-10,12-13H2", "smiles": "Clc1ccc(COc2ccc(Br)cc2CN3CCC(=O)CC3)cc1"}, {"compound_id": 3243884, "pref_name": "1,1':4',1'':4'',1''':4''',1'''':4'''',1'''''-SEXIPHENYL", "inchikey": "ZEMDSNVUUOCIED-UHFFFAOYSA-N", "inchi": "InChI=1/C36H26/c1-3-7-27(8-4-1)29-11-15-31(16-12-29)33-19-23-35(24-20-33)36-25-21-34(22-26-36)32-17-13-30(14-18-32)28-9-5-2-6-10-28/h1-26H", "smiles": "C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC(=CC3)C=4C=CC(=CC4)C=5C=CC(=CC5)C=6C=CC=CC6"}, {"compound_id": 3459695, "pref_name": "1,4-BIS(7-CHLORO-10H-BENZO[B]PYRIDO[2,3-E][1,4]THIAZIN-10-YL]BUTANE", "inchikey": "ITXDZAYLMBMHLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20Cl2N4S2/c27-17-7-9-19-23(15-17)33-21-5-3-11-29-25(21)31(19)13-1-2-14-32-20-10-8-18(28)16-24(20)34-22-6-4-12-30-26(22)32/h3-12,15-16H,1-2,13-14H2", "smiles": "Clc1ccc2N(CCCCN3c4ccc(Cl)cc4Sc5cccnc35)c6ncccc6Sc2c1"}, {"compound_id": 3430748, "pref_name": "2-{3-[(DIMETHYLAMINO)METHYL]BENZYL}-5,6-DIMETHOXY-2,3-DIHYDROINDEN-1-ONE ", "inchikey": "SJOVKGALRUSVEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO3/c1-22(2)13-15-7-5-6-14(8-15)9-17-10-16-11-19(24-3)20(25-4)12-18(16)21(17)23/h5-8,11-12,17H,9-10,13H2,1-4H3", "smiles": "COc1cc2CC(Cc3cccc(CN(C)C)c3)C(=O)c2cc1OC"}, {"compound_id": 3455130, "pref_name": "N-(4-(2-CHLORO-1,1,2-TRIFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "ZTDKWGJYVGKBGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClF5N2O4S/c17-14(20)16(21,22)29(27,28)9-6-4-8(5-7-9)23-15(26)24-13(25)12-10(18)2-1-3-11(12)19/h1-7,14H,(H2,23,24,25,26)", "smiles": "FC(Cl)C(F)(F)S(=O)(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3222084, "pref_name": "(4,5-DIHYDRO-4,6-DIMETHYL-5-METHYLENE-1,2,4-TRIAZIN-3-YL)UREA", "inchikey": "XWSPLWILLHLSHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N5O/c1-4-5(2)12(3)7(11-10-4)9-6(8)13/h2H2,1,3H3,(H3,8,9,11,13)", "smiles": "Cn1c(NC(=O)N)nnc(C)c1=C"}, {"compound_id": 3203933, "pref_name": "\u00df-OXO-A-[3-(TRIFLUOROMETHYL)PHENYL]BENZENEBUTYRONITRILE", "inchikey": "RANMIORLMCIAPH-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12F3NO/c18-17(19,20)14-8-4-7-13(10-14)15(11-21)16(22)9-12-5-2-1-3-6-12/h1-8,10,15H,9H2", "smiles": "N#CC(C1=CC=CC(=C1)C(F)(F)F)C(=O)CC=2C=CC=CC2"}, {"compound_id": 3443437, "pref_name": "2-PHENETHYLBENZO[D]OXAZOLE", "inchikey": "OVIWOLXACFGATB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2", "smiles": "C(Cc1oc2ccccc2n1)c3ccccc3"}, {"compound_id": 3253758, "pref_name": "2,3-DIMETHYL-1,3-BUTADIENE", "inchikey": "SDJHPPZKZZWAKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3", "smiles": "CC(=C)C(=C)C"}, {"compound_id": 3213678, "pref_name": "2-DEMETHYICOLCHICINE", "inchikey": "DPOVAJCRYIUTBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)20(25)21(28-4)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)", "smiles": "CC(=NC1CCc2cc(c(c(c2c2ccc(c(=O)cc12)OC)OC)O)OC)O"}, {"compound_id": 3445202, "pref_name": "2-METHOXY-4-METHYLPHENYL 1-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "ZXNKZXZGCWLQNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29NO5/c1-17-7-12-24(25(14-17)32-4)33-27(30)23-6-5-13-28(23)26(29)18(2)19-8-9-21-16-22(31-3)11-10-20(21)15-19/h7-12,14-16,18,23H,5-6,13H2,1-4H3", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)N3CCCC3C(=O)Oc4ccc(C)cc4OC"}, {"compound_id": 3440057, "pref_name": "4,5-DIHYDRO-7-BUTOXY-TETRAZOLO[1,5-A]QUINOLINE", "inchikey": "JKYYNFNBEIMEGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O/c1-2-3-8-18-11-5-6-12-10(9-11)4-7-13-14-15-16-17(12)13/h5-6,9H,2-4,7-8H2,1H3", "smiles": "CCCCOc1ccc2c(CCc3nnnn23)c1"}, {"compound_id": 3224819, "pref_name": "PYRROLIDINE, 1-(4-METHYL-2-NITROPHENYL)-", "inchikey": "VQVVPXREFQQTBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O2/c1-9-4-5-10(11(8-9)13(14)15)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3", "smiles": "Cc1cc(c(cc1)N1CCCC1)[N+](=O)[O-]"}, {"compound_id": 3434323, "pref_name": "(Z)-1-BENZYL-2-(2-(FURAN-2-YL)-1-NITROVINYL)-4,5-DIHYDRO-1H-IMIDAZOLE HYDROCHLORIC ACID SALT.", "inchikey": "MGBOAOPWDNNYBS-PNCOJPCNSA-N", "inchi": "InChI=1S/C16H15N3O3.ClH/c20-19(21)15(11-14-7-4-10-22-14)16-17-8-9-18(16)12-13-5-2-1-3-6-13;/h1-7,10-11H,8-9,12H2;1H/b15-11-;", "smiles": "Cl.[O-][N+](=O)\\C(=C/c1occc1)\\C2=NCCN2Cc3ccccc3"}, {"compound_id": 3209382, "pref_name": "2-FLUOROIODOBENZENE", "inchikey": "TYHUGKGZNOULKD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4FI/c7-5-3-1-2-4-6(5)8/h1-4H", "smiles": "FC=1C=CC=CC1I"}, {"compound_id": 3233125, "pref_name": "3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPYL MYRISTATE", "inchikey": "FYGQDCOGQFCJKH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)24-17-19(14-20,15-21)16-22/h20-22H,2-17H2,1H3", "smiles": "O=C(OCC(CO)(CO)CO)CCCCCCCCCCCCC"}, {"compound_id": 3460680, "pref_name": "3-(4-OXOCHROMAN-2-YL)PHENYL PHENYLCARBAMATE", "inchikey": "JCJPXMQOAWBSNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17NO4/c24-19-14-21(27-20-12-5-4-11-18(19)20)15-7-6-10-17(13-15)26-22(25)23-16-8-2-1-3-9-16/h1-13,21H,14H2,(H,23,25)", "smiles": "O=C(Nc1ccccc1)Oc2cccc(c2)C3CC(=O)c4ccccc4O3"}, {"compound_id": 3260641, "pref_name": "N'-HYDROXY-2-PYRIDIN-2-YLSULFANYLETHANIMIDAMIDE", "inchikey": "VYKVUQVTGPRROR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3OS/c8-6(10-11)5-12-7-3-1-2-4-9-7/h1-4,11H,5H2,(H2,8,10)", "smiles": "C1=CC=NC(=C1)SCC(=NO)N"}, {"compound_id": 3237439, "pref_name": "(2,2,2-TRIFLUOROETHYL)SULPHONYL CHLORIDE", "inchikey": "CXCHEKCRJQRVNG-UHFFFAOYSA-N", "inchi": "InChI=1/C2H2ClF3O2S/c3-9(7,8)1-2(4,5)6/h1H2", "smiles": "O=S(=O)(Cl)CC(F)(F)F"}, {"compound_id": 3202383, "pref_name": "DIETHYL (3-CHLOROALLYL)PHOSPHONATE", "inchikey": "XENNXUCIWBEUFL-AATRIKPKSA-N", "inchi": "InChI=1/C7H14ClO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h5-6H,3-4,7H2,1-2H3", "smiles": "O=P(OCC)(OCC)CC=CCl"}, {"compound_id": 3199816, "pref_name": "1-(2,5-XYLYLAZO)-2-NAPHTHOL", "inchikey": "VUSAIZBVVMZCCH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N2O/c1-12-7-8-13(2)16(11-12)19-20-18-15-6-4-3-5-14(15)9-10-17(18)21/h3-11,21H,1-2H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=CC(=CC=C3C)C"}, {"compound_id": 3257558, "pref_name": "3-\u00df-IODOCHOLEST-5-ENE", "inchikey": "PMVJGSYGUZXDAR-DPAQBDIFSA-N", "inchi": "InChI=1/C27H45I/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3", "smiles": "IC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1"}, {"compound_id": 3236683, "pref_name": "(E)-DODEC-10-ENYL ACETATE", "inchikey": "JARZGLPTLYDJAG-ONEGZZNKSA-N", "inchi": "InChI=1/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-4H,5-13H2,1-2H3", "smiles": "O=C(OCCCCCCCCCC=CC)C"}, {"compound_id": 3433335, "pref_name": "6-(3-METHOXYPHENYL)-3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "IJGBTEQNJADCKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N6OS2/c1-7-10(22-18-14-7)11-15-16-13-19(11)17-12(21-13)8-4-3-5-9(6-8)20-2/h3-6,13,16H,1-2H3", "smiles": "COc1cccc(c1)C2=NN3C(NN=C3c4snnc4C)S2"}, {"compound_id": 3436292, "pref_name": "2-[3-(4-BENZYL-PIPERZIN-1YL)-PROPYL]-4-FURAN-2-YLMETHYL-6-PHENYL-2H-PYRIDAZIN-3-ONE", "inchikey": "BCTYEJXDDIRTDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N4O2/c34-29-26(21-27-13-7-20-35-27)22-28(25-11-5-2-6-12-25)30-33(29)15-8-14-31-16-18-32(19-17-31)23-24-9-3-1-4-10-24/h1-7,9-13,20,22H,8,14-19,21,23H2", "smiles": "O=C1N(CCCN2CCN(Cc3ccccc3)CC2)N=C(C=C1Cc4occc4)c5ccccc5"}, {"compound_id": 3444907, "pref_name": "DIPHENYL-(1-PHENYLMETHANESULFONYL-PIPERIDIN-4-YL)-METHANOL", "inchikey": "JIWAAZYQXYAWTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27NO3S/c27-25(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24-16-18-26(19-17-24)30(28,29)20-21-10-4-1-5-11-21/h1-15,24,27H,16-20H2", "smiles": "OC(C1CCN(CC1)S(=O)(=O)Cc2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3196083, "pref_name": "2-BUTYLTETRAHYDROFURAN", "inchikey": "GBOMEIMCQWMHGB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-2-3-5-8-6-4-7-9-8/h8H,2-7H2,1H3", "smiles": "O1CCCC1CCCC"}, {"compound_id": 3251417, "pref_name": "4-(2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)-3-BUTEN-2-ONE", "inchikey": "SFEOKXHPFMOVRM-UHFFFAOYNA-N", "inchi": "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+/t12-/m1/s1", "smiles": "CC(=O)/C=C/C1C(=C)CCCC1(C)C"}, {"compound_id": 3253497, "pref_name": "DITETRADECYL GLUTARATE", "inchikey": "IJAKILMUHVCHPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H64O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-36-32(34)28-27-29-33(35)37-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCC"}, {"compound_id": 3450409, "pref_name": "3-AMINO-2-((2,4-DICHLOROPHENOXY)METHYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "UXTNCNQFAVPAAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2N3O2/c16-9-5-6-13(11(17)7-9)22-8-14-19-12-4-2-1-3-10(12)15(21)20(14)18/h1-7H,8,18H2", "smiles": "NN1C(=Nc2ccccc2C1=O)COc3ccc(Cl)cc3Cl"}, {"compound_id": 3443834, "pref_name": "(E)-1-(2,4-DICHLOROPHENYL)-2-(3,4-DICHLOROPHENYL)ETHENE", "inchikey": "JMVFGBQIMDRNRW-HNQUOIGGSA-N", "inchi": "InChI=1S/C14H8Cl4/c15-11-5-4-10(13(17)8-11)3-1-9-2-6-12(16)14(18)7-9/h1-8H/b3-1+", "smiles": "Clc1ccc(\\C=C\\c2ccc(Cl)c(Cl)c2)c(Cl)c1"}, {"compound_id": 3223200, "pref_name": "N-HEPTADECYLPROPANE-1,3-DIAMINE", "inchikey": "KSTBCRYHGOWRJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21/h22H,2-21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCNCCCN"}, {"compound_id": 3206811, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 17 EO", "inchikey": "GXGRZJDYGHOQRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H106O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-54-21-23-56-25-27-58-29-31-60-33-35-62-37-39-64-41-43-66-45-47-68-49-51-70-52-50-69-48-46-67-44-42-65-40-38-63-36-34-61-32-30-59-28-26-57-24-22-55-20-18-53/h53H,2-52H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2124255, "pref_name": "IMATINIB MESYLATE", "inchikey": "YLMAHDNUQAMNNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1"}, {"compound_id": 3445448, "pref_name": "2-HYDROXY-4-(5-METHYL-5H-[1,3]DIOXOLO[4,5-F]INDOL-7-YL)-4-OXOBUT-2-ENOIC ACID", "inchikey": "ZEACDYIPSRMHRM-WCIBSUBMSA-N", "inchi": "InChI=1S/C14H11NO6/c1-15-5-8(10(16)4-11(17)14(18)19)7-2-12-13(3-9(7)15)21-6-20-12/h2-5,17H,6H2,1H3,(H,18,19)/b11-4-", "smiles": "Cn1cc(C(=O)\\C=C(/O)\\C(=O)O)c2cc3OCOc3cc12"}, {"compound_id": 3233908, "pref_name": "MC-KYNA", "inchikey": "QXEKHQIBOJQMSZ-VTPQHVAHSA-N", "inchi": "InChI=1S/C50H66N8O13/c1-26(23-27(2)40(71-9)24-33-15-11-10-12-16-33)19-20-36-28(3)43(61)55-37(49(67)68)21-22-41(60)58(8)32(7)47(65)53-31(6)46(64)56-38(25-39(59)34-17-13-14-18-35(34)51)48(66)57-42(50(69)70)29(4)44(62)52-30(5)45(63)54-36/h10-20,23,27-31,36-38,40,42H,7,21-22,24-25,51H2,1-6,8-9H3,(H,52,62)(H,53,65)(H,54,63)(H,55,61)(H,56,64)(H,57,66)(H,67,68)(H,69,70)/b20-19+,26-23+/t27-,28-,29-,30-,31+,36-,37+,38-,40-,42+/m0/s1", "smiles": "Nc1ccccc1C(=O)C[C@@H]1NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](/C=CC(C)=C[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC1=O)C(=O)O)C(=O)O"}, {"compound_id": 3457512, "pref_name": "7-(3-CHLORO-2,4-DIHYDROXYPHENYL)-4-(3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-4YL)-3,7-DIMETHYL-1-PHENYL-4,6,7,8-TETRAHYDROPYRAZOLO [4',3':5,6]PYRANO[2,3-D]PYRIMIDIN-5(1H)-ONE", "inchikey": "HBJGTQYHMVWZCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H28Cl2N6O4/c1-20-28-29(25-19-44(23-9-5-3-6-10-23)43-32(25)21-13-15-22(38)16-14-21)30-34(48)40-37(2,26-17-18-27(46)31(39)33(26)47)41-35(30)49-36(28)45(42-20)24-11-7-4-8-12-24/h3-19,29,41,46-47H,1-2H3,(H,40,48)", "smiles": "Cc1nn(c2OC3=C(C(c4cn(nc4c5ccc(Cl)cc5)c6ccccc6)c12)C(=O)NC(C)(N3)c7ccc(O)c(Cl)c7O)c8ccccc8"}, {"compound_id": 3252615, "pref_name": "TRILITHIUM [?-[4-[[3,3-DIHYDROXY-4-[(2-HYDROXY-6-SULPHO-1-NAPHTHYL)AZO][1,1-BIPHENYL]-4-YL]AZO]-3-HYDROXYNAPHTHALENE-2,7-DISULPHONATO(7-)]]DICUPRATE(3-)", "inchikey": "VYSPSCBNOFHJCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H22N4O13S3/c37-26-10-3-18-11-20(50(41,42)43)4-6-22(18)30(26)35-33-24-8-1-16(13-27(24)38)17-2-9-25(28(39)14-17)34-36-31-23-7-5-21(51(44,45)46)12-19(23)15-29(32(31)40)52(47,48)49/h1-15,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)", "smiles": "[Li+].[Li+].[Li+].[Cu++].[Cu++].[O-]c1ccc2cc(ccc2c1N=Nc3ccc(cc3[O-])c4ccc(N=Nc5c([O-])c(cc6cc(ccc56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c([O-])c4)[S]([O-])(=O)=O"}, {"compound_id": 3213575, "pref_name": "2,3,5,6-TETRACHLOROANISIDINE", "inchikey": "MBYRIGCRDZOZTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl4NO/c1-13-7-4(10)2(8)6(12)3(9)5(7)11/h12H2,1H3", "smiles": "COc1c(Cl)c(Cl)c(N)c(Cl)c1Cl"}, {"compound_id": 3247643, "pref_name": "7,7'-(CARBONYLDIIMINO)BIS[4-HYDROXY-3-[(6-SULFO-2-NAPHTHYL)AZO]NAPHTHALENE-2-SULFONIC ACID]", "inchikey": "CCPZBCVTCPGIPB-VDZXFRESSA-N", "inchi": "InChI=1S/C41H28N6O15S4/c48-34-20-33(46-44-26-11-12-28-22(15-26)4-2-5-35(28)63(51,52)53)40(66(60,61)62)30-14-10-25(18-32(30)34)43-41(50)42-24-9-13-29-23(16-24)17-37(65(57,58)59)38(39(29)49)47-45-27-8-7-21-3-1-6-36(31(21)19-27)64(54,55)56/h1-20,44-46H,(H,42,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b43-25+,47-38+", "smiles": "OS(=O)(=O)C1=Cc2cc(NC(=O)N=C3/C=CC4=C(C(NNc5ccc6c(cccc6c5)S(O)(=O)=O)=CC(=O)C4=C3)S(O)(=O)=O)ccc2C(=O)C1=NNc1ccc2cccc(c2c1)S(O)(=O)=O"}, {"compound_id": 3217701, "pref_name": "PROPANE-1,2-DIYL DIPROPIONATE", "inchikey": "KFNABOVSAPCOCY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O4/c1-4-8(10)12-6-7(3)13-9(11)5-2/h7H,4-6H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CC)C)CC"}, {"compound_id": 3220302, "pref_name": "AMMONIUM DIHYDROGENORTHOPHOSPHATE", "inchikey": "LFVGISIMTYGQHF-UHFFFAOYSA-N", "inchi": "InChI=1S/H3N.H3O4P/c;1-5(2,3)4/h1H3;(H3,1,2,3,4)", "smiles": "[NH4+].OP(O)([O-])=O"}, {"compound_id": 3232943, "pref_name": "ISOURON", "inchikey": "JLLJHQLUZAKJFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14)", "smiles": "CC(C)(C)C1=CC(=NO1)NC(=O)N(C)C"}, {"compound_id": 3259873, "pref_name": "IOMEGLAMIC ACID", "inchikey": "QIFJTEYRIMDFPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13I3N2O3/c1-17(8(18)3-2-4-9(19)20)12-7(14)5-6(13)11(16)10(12)15/h5H,2-4,16H2,1H3,(H,19,20)", "smiles": "CN(C(=O)CCCC(O)=O)c1c(I)cc(I)c(N)c1I"}, {"compound_id": 2318704, "pref_name": "ISAXONINE PHOSPHATE", "inchikey": "CXEBHWXMQKIKPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3.H3O4P/c1-6(2)10-7-8-4-3-5-9-7;1-5(2,3)4/h3-6H,1-2H3,(H,8,9,10);(H3,1,2,3,4)", "smiles": "CC(C)Nc1ncccn1.O=P(O)(O)O"}, {"compound_id": 3249338, "pref_name": "1-(2-CHLORO-P-TOLYL)-3-[4-(DIMETHYLAMINO)PHENYL]UREA", "inchikey": "BHCYFWQGBSVKLP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18ClN3O/c1-11-4-9-15(14(17)10-11)19-16(21)18-12-5-7-13(8-6-12)20(2)3/h4-10H,1-3H3,(H2,18,19,21)", "smiles": "O=C(NC1=CC=C(C=C1)N(C)C)NC2=CC=C(C=C2Cl)C"}, {"compound_id": 3206676, "pref_name": "N-[5-[[[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]ACETYL]AMINO]-2-CHLOROPHENYL]-1-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "CHXPSEQZCSTBHH-UHFFFAOYSA-N", "inchi": "InChI=1/C35H39ClN2O4/c1-7-34(3,4)23-14-18-30(27(19-23)35(5,6)8-2)42-21-31(39)37-24-15-17-28(36)29(20-24)38-33(41)26-16-13-22-11-9-10-12-25(22)32(26)40/h9-20,40H,7-8,21H2,1-6H3,(H,37,39)(H,38,41)", "smiles": "O=C(NC1=CC(=CC=C1Cl)NC(=O)COC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC)C=3C=CC=4C=CC=CC4C3O"}, {"compound_id": 3452529, "pref_name": "3',4'-DI-(4-METHOXY-PHENYL)-4'H-SPIRO[ISOTHIOCHROMENE-3,5'-ISOXAZOL]-4(1H)-ONE", "inchikey": "BLYMEWHJKISCOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21NO4S/c1-28-19-11-7-16(8-12-19)22-23(17-9-13-20(29-2)14-10-17)26-30-25(22)24(27)21-6-4-3-5-18(21)15-31-25/h3-14,22H,15H2,1-2H3", "smiles": "COc1ccc(cc1)C2C(=NOC23SCc4ccccc4C3=O)c5ccc(OC)cc5"}, {"compound_id": 3438193, "pref_name": "(E)-8-HYDROXY-2-(2-(3-HYDROXY-4-OXOCYCLOHEXA-2,5-DIENYLIDENE)PROPYL)-1,2-DIHYDROQUINOLINE-7-CARBOXYLIC ACID", "inchikey": "HFALPRIZPBBPML-ZRDIBKRKSA-N", "inchi": "InChI=1S/C19H17NO5/c1-10(12-4-7-15(21)16(22)9-12)8-13-5-2-11-3-6-14(19(24)25)18(23)17(11)20-13/h2-7,9,13,20,22-23H,8H2,1H3,(H,24,25)/b12-10+", "smiles": "C\\C(=C/1\\C=CC(=O)C(=C1)O)\\CC2Nc3c(O)c(ccc3C=C2)C(=O)O"}, {"compound_id": 3240630, "pref_name": "2-CHLORO-4-(1-PHENYLETHYL)PHENOL", "inchikey": "LMEXXUGPTZYJQU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13ClO/c1-10(11-5-3-2-4-6-11)12-7-8-14(16)13(15)9-12/h2-10,16H,1H3", "smiles": "ClC1=CC(=CC=C1O)C(C=2C=CC=CC2)C"}, {"compound_id": 3223785, "pref_name": "CHLORPROMAZINE N-GLUCURONIDE", "inchikey": "WOWWOPLXFLBDAN-UHFFFAOYSA-O", "inchi": "InChI=1S/C23H27ClN2O6S/c1-26(2,22-20(29)18(27)19(28)21(32-22)23(30)31)11-5-10-25-14-6-3-4-7-16(14)33-17-9-8-13(24)12-15(17)25/h3-4,6-9,12,18-22,27-29H,5,10-11H2,1-2H3/p+1", "smiles": "C[N+](C)(CCCN1c2ccccc2Sc2ccc(cc12)Cl)C1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3246453, "pref_name": "ACRIDINE, 4-METHYL-", "inchikey": "SKLZCRNUJKGGRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N/c1-10-5-4-7-12-9-11-6-2-3-8-13(11)15-14(10)12/h2-9H,1H3", "smiles": "Cc1cccc2c1nc1ccccc1c2"}, {"compound_id": 3224565, "pref_name": "TILISOLOL", "inchikey": "TWVUMMQUXMYOOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O3/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16(21)14-8-6-5-7-13(14)15/h5-8,10,12,18,20H,9,11H2,1-4H3", "smiles": "CN1C=C(OCC(O)CNC(C)(C)C)c2ccccc2C1=O"}, {"compound_id": 3262070, "pref_name": "1,3-BIS(TRIMETHYLSILYL)UREA", "inchikey": "MASDFXZJIDNRTR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H20N2OSi2/c1-11(2,3)8-7(10)9-12(4,5)6/h1-6H3,(H2,8,9,10)", "smiles": "O=C(N[Si](C)(C)C)N[Si](C)(C)C"}, {"compound_id": 3250426, "pref_name": "DIOSGENIN", "inchikey": "WQLVFSAGQJTQCK-VKROHFNGSA-N", "inchi": "InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C"}, {"compound_id": 3195944, "pref_name": "PERFLUOROACETYL FLUORIDE", "inchikey": "DCEPGADSNJKOJK-UHFFFAOYSA-N", "inchi": "InChI=1/C2F4O/c3-1(7)2(4,5)6", "smiles": "O=C(F)C(F)(F)F"}, {"compound_id": 3210808, "pref_name": "PHENOL, 2-BROMO-4-METHYL-", "inchikey": "MTIDYGLTAOZOGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3", "smiles": "Cc1cc(Br)c(O)cc1"}, {"compound_id": 3220190, "pref_name": "1,2-ETHANEDIAMINE, N,N'-DIETHYL-", "inchikey": "CJKRXEBLWJVYJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3", "smiles": "CCNCCNCC"}, {"compound_id": 3440429, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(3-BROMOPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "KWGHHPODKPIMTL-UJFVOOLDSA-N", "inchi": "InChI=1S/C27H23BrO5/c1-31-18-25(27(30)32-2)24-12-4-3-8-21(24)17-33-23-11-6-9-20(16-23)26(29)14-13-19-7-5-10-22(28)15-19/h3-16,18H,17H2,1-2H3/b14-13+,25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3cccc(Br)c3"}, {"compound_id": 3254671, "pref_name": "2-CHLOROBENZONITRILE", "inchikey": "NHWQMJMIYICNBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H", "smiles": "Clc1ccccc1C#N"}, {"compound_id": 3235548, "pref_name": "DIETHYLENE GLYCOL MONOOLEATE", "inchikey": "PHDVPEOLXYBNJY-KTKRTIGZSA-N", "inchi": "InChI=1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h9-10,23H,2-8,11-21H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCCOCCO"}, {"compound_id": 3456915, "pref_name": "(E)-(1,3,4-OXADIAZOL-2-YL)(2-(O-TOLYLOXYMETHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "ALLWSEAGYULXLO-HEHNFIMWSA-N", "inchi": "InChI=1S/C18H17N3O3/c1-13-7-3-6-10-16(13)23-11-14-8-4-5-9-15(14)17(21-22-2)18-20-19-12-24-18/h3-10,12H,11H2,1-2H3/b21-17+", "smiles": "CO\\N=C(\\c1ocnn1)/c2ccccc2COc3ccccc3C"}, {"compound_id": 3243992, "pref_name": "5-BENZOXAZOLESULFONIC ACID, 2-[[1,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULFOPHENYL)-4H-PYRAZOL-4-YLIDENE]ETHYLIDENE]-3-ETHYL-2,3-DIHYDRO-", "inchikey": "MMSRNPCMCXOHKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O8S2/c1-3-23-18-12-16(34(29,30)31)8-10-19(18)32-20(23)11-9-17-13(2)22-24(21(17)25)14-4-6-15(7-5-14)33(26,27)28/h4-12H,3H2,1-2H3,(H,26,27,28)(H,29,30,31)/b17-9+,20-11-", "smiles": "CCn1/c(=C/C=C/2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)O)C)/oc2ccc(cc12)S(=O)(=O)O"}, {"compound_id": 2320225, "pref_name": "OXPRENOLOL", "inchikey": "CEMAWMOMDPGJMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3", "smiles": "C=CCOc1ccccc1OCC(O)CNC(C)C"}, {"compound_id": 3206746, "pref_name": "NIFLUMIC ACID TP 52 (NEG)", "inchikey": "VJVHICMCVCZUHE-UHFFFAOYSA-L", "inchi": "InChI=1S/C11H10N2O5/c1-6(5-8(14)11(17)18)13-9-7(10(15)16)3-2-4-12-9/h2-4H,1,5H2,(H,12,13)(H,15,16)(H,17,18)/p-2", "smiles": "[O-]C(=O)C(=O)CC(=C)NC1=NC=CC=C1C([O-])=O"}, {"compound_id": 3222524, "pref_name": "MCPA-BUTOTYL", "inchikey": "WKGKFWXGAHXMCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3", "smiles": "CCCCOCCOC(=O)COc1ccc(Cl)cc1C"}, {"compound_id": 3245070, "pref_name": "STIGMAST-4-EN-3-ON", "inchikey": "RUVUHIUYGJBLGI-VCVIHXEESA-N", "inchi": "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24+,25?,26+,27+,28+,29-/m1/s1", "smiles": "CC[C@H](CC[C@@H](C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C"}, {"compound_id": 3229602, "pref_name": "2-(2-METHYLPROPYL)THIAZOLE", "inchikey": "CMPVUVUNJQERIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3", "smiles": "CC(C)Cc1sccn1"}, {"compound_id": 3257889, "pref_name": "BENZOVINDIFLUPYR", "inchikey": "CCCGEKHKTPTUHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26)", "smiles": "Cn1cc(C(=O)Nc2cccc3C4CCC(C4=C(Cl)Cl)c23)c(n1)C(F)F"}, {"compound_id": 2125052, "pref_name": "PREDNISOLONE TEBUTATE", "inchikey": "HUMXXHTVHHLNRO-KAJVQRHHSA-N", "inchi": "InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1", "smiles": "CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3443517, "pref_name": "N-(2-METHOXYETHYL)-4-METHYL-1,3-DIOXO-2-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLINE-8-SULFONAMIDE", "inchikey": "CTNRKKZQCPERLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N4O5S/c1-11-18-19(22(28)20(21(18)27)17-12(2)25-26(4)13(17)3)15-10-14(6-7-16(15)24-11)32(29,30)23-8-9-31-5/h6-7,10,20,23H,8-9H2,1-5H3", "smiles": "COCCNS(=O)(=O)c1ccc2nc(C)c3C(=O)C(C(=O)c3c2c1)c4c(C)nn(C)c4C"}, {"compound_id": 3435416, "pref_name": "3-((4-CHLOROPHENYL)DISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "MXXULNMXUVXMMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN3S2/c9-6-1-3-7(4-2-6)13-14-8-10-5-11-12-8/h1-5H,(H,10,11,12)", "smiles": "Clc1ccc(SSc2nc[nH]n2)cc1"}, {"compound_id": 3259010, "pref_name": "2-ETHYL-2-[[(2-METHYL-1-OXOPENTADECYL)OXY]METHYL]PROPANE-1,3-DIYL BIS(2-METHYLPENTADECANOATE)", "inchikey": "HGLWYROWDXYWKC-UHFFFAOYSA-N", "inchi": "InChI=1/C54H104O6/c1-8-12-15-18-21-24-27-30-33-36-39-42-48(5)51(55)58-45-54(11-4,46-59-52(56)49(6)43-40-37-34-31-28-25-22-19-16-13-9-2)47-60-53(57)50(7)44-41-38-35-32-29-26-23-20-17-14-10-3/h48-50H,8-47H2,1-7H3", "smiles": "O=C(OCC(COC(=O)C(C)CCCCCCCCCCCCC)(COC(=O)C(C)CCCCCCCCCCCCC)CC)C(C)CCCCCCCCCCCCC"}, {"compound_id": 3426903, "pref_name": "2,3,4,4'-TETRAMETHOXYBIPHENYL", "inchikey": "TZYDMNYEWNWIMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O4/c1-17-12-7-5-11(6-8-12)13-9-10-14(18-2)16(20-4)15(13)19-3/h5-10H,1-4H3", "smiles": "COc1ccc(cc1)c2ccc(OC)c(OC)c2OC"}, {"compound_id": 3457635, "pref_name": "6-(3,5-DIMETHYLPHENYLTHIO)-1-(2-HYDROXYETHOXY)-5-METHYL-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "BZFNVENPLJCWAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3S2/c1-9-6-10(2)8-12(7-9)22-14-11(3)13(19)16-15(21)17(14)20-5-4-18/h6-8,18H,4-5H2,1-3H3,(H,16,19,21)", "smiles": "CC1=C(Sc2cc(C)cc(C)c2)N(OCCO)C(=S)NC1=O"}, {"compound_id": 3209089, "pref_name": "3-BICYCLO[2.2.1]HEPT-2-YLIDENEBUTYRONITRILE", "inchikey": "LCCCGWWVPRIPBC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15N/c1-8(4-5-12)11-7-9-2-3-10(11)6-9/h9-10H,2-4,6-7H2,1H3", "smiles": "N#CCC(=C1CC2CCC1C2)C"}, {"compound_id": 3250136, "pref_name": "4-(1H-IMIDAZOL-1-YL)ANILINE", "inchikey": "LVOASPZGXNAHJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2", "smiles": "Nc1ccc(cc1)n2ccnc2"}, {"compound_id": 3226348, "pref_name": "1,5-DIMETHYL-1-VINYLHEX-4-ENYL VALERATE", "inchikey": "BYTYEUINJPKZIB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-6-8-11-14(16)17-15(5,7-2)12-9-10-13(3)4/h7,10H,2,6,8-9,11-12H2,1,3-5H3", "smiles": "O=C(OC(C=C)(C)CCC=C(C)C)CCCC"}, {"compound_id": 3209246, "pref_name": "1-CHLORO-4-[[(2-CHLOROETHYL)THIO]METHYL]BENZENE", "inchikey": "HYRQROHDRSJJOK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10Cl2S/c10-5-6-12-7-8-1-3-9(11)4-2-8/h1-4H,5-7H2", "smiles": "ClC1=CC=C(C=C1)CSCCCl"}, {"compound_id": 3258996, "pref_name": "(1-METHYLPENTADECYL)(1-METHYLTRIDECYL)HYDROQUINONE", "inchikey": "WIMIJTPDFXENMF-UHFFFAOYSA-N", "inchi": "InChI=1/C36H66O2/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-32(4)36-34(38)30-29-33(37)35(36)31(3)27-25-23-21-19-16-14-12-10-8-6-2/h29-32,37-38H,5-28H2,1-4H3", "smiles": "OC1=CC=C(O)C(=C1C(C)CCCCCCCCCCCC)C(C)CCCCCCCCCCCCCC"}, {"compound_id": 3434698, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((5-ISOPROPYLOXAZOL-2-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "HJIMOSWNJSKCDZ-NTCAYCPXSA-N", "inchi": "InChI=1S/C16H23N3O4S/c1-5-21-6-7-22-16(20)12(8-17)15(24-4)19-10-14-18-9-13(23-14)11(2)3/h9,11,19H,5-7,10H2,1-4H3/b15-12+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1oc(cn1)C(C)C)\\SC)\\C#N"}, {"compound_id": 3447309, "pref_name": "5,5-DIMETHOXY-2-(NITROMETHYLENE)-1-((TETRAHYDROFURAN-3-YL)METHYL)HEXAHYDROPYRIMIDINE", "inchikey": "VIYJBWRSUMYBRP-IZZDOVSWSA-N", "inchi": "InChI=1S/C12H21N3O5/c1-18-12(19-2)8-13-11(6-15(16)17)14(9-12)5-10-3-4-20-7-10/h6,10,13H,3-5,7-9H2,1-2H3/b11-6+", "smiles": "COC1(CN\\C(=C/[N+](=O)[O-])\\N(CC2CCOC2)C1)OC"}, {"compound_id": 3450759, "pref_name": "(E/Z)-7-(4-CHLOROPHENYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOLE-3-CARBALDEHYDE O-METHYL OXIME", "inchikey": "DPZCXGHLYNZQEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O3/c1-18-16-8-12-11-6-7-19-14(13(11)17-20-12)9-2-4-10(15)5-3-9/h2-5,8,14H,6-7H2,1H3", "smiles": "CO\\N=C\\c1onc2C(OCCc12)c3ccc(Cl)cc3"}, {"compound_id": 3247110, "pref_name": "RG12525 N2-GLUCURONIDE", "inchikey": "KXRLQRIPSYPFMG-FENBJSOMSA-O", "inchi": "InChI=1S/C30H27N5O8/c36-24-25(37)27(30(39)40)43-29(26(24)38)35-33-28(32-34-35)22-7-3-1-6-18(22)15-41-20-11-13-21(14-12-20)42-16-19-10-9-17-5-2-4-8-23(17)31-19/h1-14,24-27,29,36-38H,15-16H2,(H,39,40)/p+1/t24-,25-,26+,27-,29?/m0/s1", "smiles": "c1ccc(c(c1)COc1ccc(cc1)OCC1=[NH+]c2ccccc2C=C1)c1nnn(C2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)n1"}, {"compound_id": 3210769, "pref_name": "1,3,2-DIOXAPHOSPHORINANE, 5,5-DIMETHYL-2-(PHENYLMETHYL)-, 2-OXIDE", "inchikey": "QULASSAQFUJMIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17O3P/c1-12(2)9-14-16(13,15-10-12)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3", "smiles": "CC1(C)COP(=O)(Cc2ccccc2)OC1"}, {"compound_id": 2320643, "pref_name": "AC-430", "inchikey": "DCRWIATZWHLIPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)", "smiles": "Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccccc23)n[nH]1"}, {"compound_id": 3197881, "pref_name": "TRISODIUM 3-HYDROXY-4-[(2-HYDROXY-4-SULPHONATO-1-NAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "AUIINJJXRXMPGT-UHFFFAOYSA-K", "inchi": "InChI=1/C20H14N2O11S3.3Na/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33;;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(O)C2N=NC3=C(O)C=C(C=4C=CC=CC34)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3231134, "pref_name": "3,6-DINITRO-9H-CARBAZOLE", "inchikey": "IARXLBTXILYASE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7N3O4/c16-14(17)7-1-3-11-9(5-7)10-6-8(15(18)19)2-4-12(10)13-11/h1-6,13H", "smiles": "[O-][N+](=O)c1cc2c([nH]c3ccc(cc23)[N+](=O)[O-])cc1"}, {"compound_id": 3198207, "pref_name": "ACETALDEHYDE, [2,6-BIS(1,1-DIMETHYLETHYL)-4-METHYLPHENOXY]-", "inchikey": "QPHOIPTWOLYQDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-12-10-13(16(2,3)4)15(19-9-8-18)14(11-12)17(5,6)7/h8,10-11H,9H2,1-7H3", "smiles": "Cc1cc(c(OCC=O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3455064, "pref_name": "BENZOIC ACID(1S,2S,5S,6R,7R,8R,9R,12R)-5,6,12-TRIACETOXY-2-HYDROXY-8-(4-METHOXY-BUTYL)-2,10,10-TRIMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-7-YL ESTER", "inchikey": "CGHWGWFJNBJZFT-QNZIWPSTSA-N", "inchi": "InChI=1S/C32H44O11/c1-19(33)39-24-16-17-30(6,37)32-27(40-20(2)34)25(29(4,5)43-32)23(15-11-12-18-38-7)26(31(24,32)42-21(3)35)41-28(36)22-13-9-8-10-14-22/h8-10,13-14,23-27,37H,11-12,15-18H2,1-7H3/t23-,24+,25-,26-,27-,30+,31-,32+/m1/s1", "smiles": "COCCCC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]3(OC(=O)C)[C@H](CC[C@](C)(O)[C@]34OC(C)(C)[C@H]1[C@H]4OC(=O)C)OC(=O)C"}, {"compound_id": 3200160, "pref_name": "METHYL TETRADECYL SULPHIDE", "inchikey": "HMRLUJVOJIHNDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCCSC"}, {"compound_id": 3224905, "pref_name": "PHOSPHONOUS ACID, PHENYL-, DIETHYL ESTER", "inchikey": "RVDJLKVICMLVJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O2P/c1-3-11-13(12-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3", "smiles": "CCOP(OCC)c1ccccc1"}, {"compound_id": 3215137, "pref_name": "RIMONABANT HYDROCHLORIDE", "inchikey": "REOYOKXLUFHOBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21Cl3N4O.ClH/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15;/h5-10,13H,2-4,11-12H2,1H3,(H,27,30);1H", "smiles": "Cl.CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1"}, {"compound_id": 3247367, "pref_name": "N,N-DIMETHYLMETHANESULPHONAMIDE", "inchikey": "WCFDSGHAIGTEKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NO2S/c1-4(2)7(3,5)6/h1-3H3", "smiles": "CN(C)S(=O)(=O)C"}, {"compound_id": 3443537, "pref_name": "BENZOIC ACID 2-METHYLPROPYL ESTER", "inchikey": "KYZHGEFMXZOSJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "CC(C)COC(=O)c1ccccc1"}, {"compound_id": 3252478, "pref_name": "METHYL [1S-(1A,4AA,6A,7A,7AA)]-1-(\u00df-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-METHYLCYCLOPENTA[C]PYRAN-4-CARBOXYLATE", "inchikey": "AMBQHHVBBHTQBF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3", "smiles": "O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C"}, {"compound_id": 3195853, "pref_name": "2'-AMINO-6'-(DIETHYLAMINO)-3'-METHOXYSPIRO[ISOBENZOFURAN-1[3H],9'-[9H]XANTHENE]-3-ONE", "inchikey": "XWYNCXPHQBNNRH-UHFFFAOYSA-N", "inchi": "InChI=1/C25H24N2O4/c1-4-27(5-2)15-10-11-18-21(12-15)30-22-14-23(29-3)20(26)13-19(22)25(18)17-9-7-6-8-16(17)24(28)31-25/h6-14H,4-5,26H2,1-3H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC=4C=C(OC)C(N)=CC42)N(CC)CC)C=5C=CC=CC15"}, {"compound_id": 3454740, "pref_name": "3-CHLORO-1-METHYL-1H-PYRAZOLE-5-CARBALDEHYDE", "inchikey": "FXOGXCXWXNBDKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClN2O/c1-8-4(3-9)2-5(6)7-8/h2-3H,1H3", "smiles": "Cn1nc(Cl)cc1C=O"}, {"compound_id": 3233409, "pref_name": "CL 354825", "inchikey": "HSZSMTXJHICIFJ-UHFFFAOYSA-N", "smiles": "CC(C)C1(C)N=C(NC1=O)c1ncc(cc1O)C(O)=O"}, {"compound_id": 3459201, "pref_name": "1-(2-THIOPHEN-2-YL-ETHYL)-PIPERAZINE-2,6-DIONE", "inchikey": "SCCCDUHDFCWKHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2S/c13-9-6-11-7-10(14)12(9)4-3-8-2-1-5-15-8/h1-2,5,11H,3-4,6-7H2", "smiles": "O=C1CNCC(=O)N1CCc2cccs2"}, {"compound_id": 3252873, "pref_name": "ETHYL 3-METHYLVALERATE", "inchikey": "TXAWGHYFBQBVNK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3", "smiles": "O=C(OCC)CC(C)CC"}, {"compound_id": 3236584, "pref_name": "16-A,17-A-EPOXY-3,20-DIOXOPREGN-4-EN-21-YL ACETATE", "inchikey": "QZHWBQCNOKNTPO-UIHBBMEUSA-N", "inchi": "InChI=1/C23H30O5/c1-13(24)27-12-19(26)23-20(28-23)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h10,16-18,20H,4-9,11-12H2,1-3H3", "smiles": "O=C(OCC(=O)C12OC2CC3C4CCC5=CC(=O)CCC5(C)C4CCC31C)C"}, {"compound_id": 3237652, "pref_name": "ALUMINIUM TRIISOPROPANOLATE", "inchikey": "SMZOGRDCAXLAAR-UHFFFAOYSA-N", "inchi": "InChI=1/3C3H7O.Al/c3*1-3(2)4;/h3*3H,1-2H3;/q3*-1;+3", "smiles": "[Al+3].CC(C)[O-].CC(C)[O-].CC(C)[O-]"}, {"compound_id": 3233103, "pref_name": "SODIUM 1,3-BENZODIOXOLE-5-SULPHONATE", "inchikey": "IUCZVTJTCOCKTN-UHFFFAOYSA-M", "inchi": "InChI=1/C7H6O5S.Na/c8-13(9,10)5-1-2-6-7(3-5)12-4-11-6;/h1-3H,4H2,(H,8,9,10);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C2OCOC2=C1"}, {"compound_id": 3433848, "pref_name": "1-ISOBUTYRYL-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "KDONHPSSWCDEAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2/c1-9(2)13(17)16-12-8-6-5-7-11(12)15(10(3)4)14(16)18/h5-9H,3H2,1-2,4H3", "smiles": "CC(C)C(=O)N1C(=O)N(C(=C)C)c2ccccc12"}, {"compound_id": 3224880, "pref_name": "TRIAMMONIUM CITRATE", "inchikey": "YWYZEGXAUVWDED-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O7.3H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3", "smiles": "[NH4+].[NH4+].[NH4+].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]"}, {"compound_id": 3219170, "pref_name": "2,3,3',4,4',5,6-HEPTABROMOBIPHENYL", "inchikey": "RKSHLITXOOZMAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7/c13-5-2-1-4(3-6(5)14)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H", "smiles": "BrC1=CC=C(C=C1Br)C1=C(Br)C(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3443432, "pref_name": "4-(3-ACETYL-4-HYDROXYPHENYL)-4-OXOBUTANOIC ACID", "inchikey": "FJJJMJBCDSICLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O5/c1-7(13)9-6-8(2-3-11(9)15)10(14)4-5-12(16)17/h2-3,6,15H,4-5H2,1H3,(H,16,17)", "smiles": "CC(=O)c1cc(ccc1O)C(=O)CCC(=O)O"}, {"compound_id": 3231264, "pref_name": "GLOXIMONAM", "inchikey": "QPWVHJDIDXILDG-AOGSRPPNSA-N", "inchi": "InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14+/t9-,13-/m1/s1", "smiles": "CON=C(C(=O)N[C@@H]1[C@@H](C)N(OCC(=O)OCC(=O)OC(C)(C)C)C1=O)/c2csc(N)n2"}, {"compound_id": 3431231, "pref_name": "5-CHLORO-2-(4-(METHYLSULFONYL)PHENYL)-3-PHENYL-1H-INDOLE", "inchikey": "GHGONOUWVRYFEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClNO2S/c1-26(24,25)17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-13-16(22)9-12-19(18)23-21/h2-13,23H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2[nH]c3ccc(Cl)cc3c2c4ccccc4"}, {"compound_id": 3227803, "pref_name": "YUTAC", "inchikey": "PMCPYLGCPSNSLS-MZBDJJRSSA-N", "inchi": "InChI=1S/C17H23ClN2O2/c1-3-20-10-13-8-19(2)9-14(11-20)16(13)22-17(21)12-4-6-15(18)7-5-12/h4-7,13-14,16H,3,8-11H2,1-2H3/t13-,14+,16?", "smiles": "CCN1C[C@H]2CN(C)C[C@@H](C1)C2OC(=O)c3ccc(Cl)cc3"}, {"compound_id": 3233961, "pref_name": "BORANE, TRIBUTYL-", "inchikey": "CMHHITPYCHHOGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27B/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3", "smiles": "CCCCB(CCCC)CCCC"}, {"compound_id": 3259153, "pref_name": "NON-2-YN-1-OL", "inchikey": "XERDOEKKHDALKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-2-3-4-5-6-7-8-9-10/h10H,2-6,9H2,1H3", "smiles": "OCC#CCCCCCC"}, {"compound_id": 3247538, "pref_name": "3-CHLORO-1-CYCLOHEXYLPROPAN-1-ONE", "inchikey": "XMGIRPAJBZYJDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h8H,1-7H2", "smiles": "ClCCC(=O)C1CCCCC1"}, {"compound_id": 3246903, "pref_name": "XENIPENTONE", "inchikey": "AAOLGDRTKZMLIG-OUKQBFOZSA-N", "inchi": "InChI=1S/C17H16O/c1-13(12-14(2)18)15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-12H,1-2H3/b13-12+", "smiles": "CC(=O)C=C(/C)c1ccc(cc1)c2ccccc2"}, {"compound_id": 3239278, "pref_name": "1,4-BUTANEDIOL, DICARBAMATE", "inchikey": "ONWSHWFYPNZPAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)", "smiles": "NC(=O)OCCCCOC(=O)N"}, {"compound_id": 3204494, "pref_name": "TRIS(2,5,8,11-TETRAOXATRIDECYL) ORTHOBORATE", "inchikey": "UIEDYIVSCRTJDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C27H57BO15/c1-29-4-7-32-10-13-35-16-19-38-22-25-41-28(42-26-23-39-20-17-36-14-11-33-8-5-30-2)43-27-24-40-21-18-37-15-12-34-9-6-31-3/h4-27H2,1-3H3", "smiles": "O(B(OCCOCCOCCOCCOC)OCCOCCOCCOCCOC)CCOCCOCCOCCOC"}, {"compound_id": 3223235, "pref_name": "ALPHA-ANGELICA LACTONE", "inchikey": "QOTQFLOTGBBMEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3", "smiles": "CC1=CCC(=O)O1"}, {"compound_id": 3441614, "pref_name": "(E)-13-(ISOBUTOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "IRJGJCSITWOEBG-LVZFUZTISA-N", "inchi": "InChI=1S/C18H34N2O2/c1-16(2)15-22-20-17-11-9-7-5-3-4-6-8-10-12-18(21)19-14-13-17/h16H,3-15H2,1-2H3,(H,19,21)/b20-17+", "smiles": "CC(C)CO\\N=C\\1/CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 3214586, "pref_name": "N-ETHYL-1-[[3-METHYL-4-[(3-METHYLPHENYL)AZO]PHENYL]AZO]NAPHTHALEN-2-AMINE", "inchikey": "JFWOXXXNXBKHAU-UHFFFAOYSA-N", "inchi": "InChI=1/C26H25N5/c1-4-27-25-14-12-20-9-5-6-11-23(20)26(25)31-29-22-13-15-24(19(3)17-22)30-28-21-10-7-8-18(2)16-21/h5-17,27H,4H2,1-3H3", "smiles": "N(=NC1=CC=C(N=NC2=C(C=CC=3C=CC=CC32)NCC)C=C1C)C4=CC=CC(=C4)C"}, {"compound_id": 3212181, "pref_name": "4-BROMO-2,2-DIPHENYLBUTYRIC ACID", "inchikey": "GFIYIIRFIODLLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)", "smiles": "OC(=O)C(CCBr)(c1ccccc1)c1ccccc1"}, {"compound_id": 3203442, "pref_name": "ZAPIZOLAM", "inchikey": "FOWABKOXWTZAKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2N5/c16-10-4-2-1-3-9(10)14-15-11(5-6-12(17)20-15)22-8-19-21-13(22)7-18-14/h1-6,8H,7H2", "smiles": "Clc1nc2c(cc1)n1cnnc1CN=C2c1ccccc1Cl"}, {"compound_id": 3441615, "pref_name": "(Z)-13-(HEPTYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "OELDSEBUVDVVNR-ATJXCDBQSA-N", "inchi": "InChI=1S/C21H40N2O2/c1-2-3-4-11-14-19-25-23-20-15-12-9-7-5-6-8-10-13-16-21(24)22-18-17-20/h2-19H2,1H3,(H,22,24)/b23-20-", "smiles": "CCCCCCCO\\N=C/1\\CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 3203628, "pref_name": "4-((4-AMINOPHENYL)METHYL)-2-((4-(ETHYLAMINO)PHENYL)METHYL)ANILINE", "inchikey": "ONDLYQCPOPPXNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3/c1-2-25-21-10-5-17(6-11-21)14-19-15-18(7-12-22(19)24)13-16-3-8-20(23)9-4-16/h3-12,15,25H,2,13-14,23-24H2,1H3", "smiles": "CCNc1ccc(Cc2c(N)ccc(Cc3ccc(N)cc3)c2)cc1"}, {"compound_id": 3436665, "pref_name": "11-CHLORO-3-N-PENTYL-3H-IMIDAZO[4,5-A]ACRIDINE", "inchikey": "RPZCLVGODFCVIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3/c1-2-3-6-11-23-12-21-19-16(23)10-9-15-17(19)18(20)13-7-4-5-8-14(13)22-15/h4-5,7-10,12H,2-3,6,11H2,1H3", "smiles": "CCCCCn1cnc2c1ccc3nc4ccccc4c(Cl)c23"}, {"compound_id": 3454481, "pref_name": "(E)-METHYL 2-(2-((3-ETHYL-4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "VLNPXUVSUCCKNC-KGENOOAVSA-N", "inchi": "InChI=1S/C24H24O6/c1-5-18-15(2)19-11-10-17(12-22(19)30-24(18)26)29-13-16-8-6-7-9-20(16)21(14-27-3)23(25)28-4/h6-12,14H,5,13H2,1-4H3/b21-14+", "smiles": "CCC1=C(C)c2ccc(OCc3ccccc3\\C(=C/OC)\\C(=O)OC)cc2OC1=O"}, {"compound_id": 3212456, "pref_name": "NONACTIN", "inchikey": "RMIXHJPMNBXMBU-QIIXEHPYSA-N", "inchi": "InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-", "smiles": "C[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C"}, {"compound_id": 3443818, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(3-NITROPHENYL)AMIDE", "inchikey": "OSUDYEFBNRJURJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN4O5/c22-17-10-15-19(14-5-2-6-23-18(14)17)25(7-8-27)11-16(20(15)28)21(29)24-12-3-1-4-13(9-12)26(30)31/h1-6,9-11,27H,7-8H2,(H,24,29)", "smiles": "OCCN1C=C(C(=O)Nc2cccc(c2)[N+](=O)[O-])C(=O)c3cc(Cl)c4ncccc4c13"}, {"compound_id": 3231228, "pref_name": "4-BROMO-N-(2-(DIMETHYLAMINO)PHENYL)-3,5-DIHYDROXYBENZAMIDE", "inchikey": "NUGUFUGDAQIDLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15BrN2O3/c1-18(2)11-6-4-3-5-10(11)17-15(21)9-7-12(19)14(16)13(20)8-9/h3-8,19-20H,1-2H3,(H,17,21)", "smiles": "CN(C)c1c(NC(=O)c2cc(O)c(Br)c(O)c2)cccc1"}, {"compound_id": 3217178, "pref_name": "4,7-METHANO-1H-INDENE, 3A,4,5,6,7,7A-HEXAHYDRO-5-(2-PROPEN-1-YLOXY)-", "inchikey": "QFRXRJATKANZGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-2-6-14-13-8-9-7-12(13)11-5-3-4-10(9)11/h2-3,5,9-13H,1,4,6-8H2", "smiles": "C=CCOC1CC2CC1C1C=CCC21"}, {"compound_id": 3260947, "pref_name": "1-(PERFLUOROFLUOROOCTYL)PROPANE-2,3-DIOL", "inchikey": "CGRIOEGIXRPCJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7F17O2/c12-4(13,1-3(30)2-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29-30H,1-2H2", "smiles": "OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3241014, "pref_name": "OCTYL NITRATE", "inchikey": "TXQBMQNFXYOIPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3", "smiles": "CCCCCCCCO[N+]([O-])=O"}, {"compound_id": 3192936, "pref_name": "MYRISTANILIDE", "inchikey": "LYSJUAWWUBVYCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(22)21-19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3,(H,21,22)", "smiles": "CCCCCCCCCCCCCC(=O)Nc1ccccc1"}, {"compound_id": 3429045, "pref_name": "FANCHININ", "inchikey": "WVTKBKWTSCPRNU-KYJUHHDHSA-N", "inchi": "InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1", "smiles": "COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34"}, {"compound_id": 3213167, "pref_name": "ETHANOL, 2-(CYCLOHEXYLAMINO)-", "inchikey": "MGUMZJAQENFQKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c10-7-6-9-8-4-2-1-3-5-8/h8-10H,1-7H2", "smiles": "OCCNC1CCCCC1"}, {"compound_id": 3207853, "pref_name": "2-AMINO-N-2-NAPHTHYLACETAMIDE MONOHYDROCHLORIDE", "inchikey": "AGKGUZNUTMWZTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O/c13-8-12(15)14-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8,13H2,(H,14,15)", "smiles": "[H+].[Cl-].NCC(=O)Nc1ccc2ccccc2c1"}, {"compound_id": 3195734, "pref_name": "2-[2-(DIMETHYLAMINO)ETHOXY]ETHYL ({5-[({2-[2-(DIMETHYLAMINO)ETHOXY]ETHOXY}CARBONYL)AMINO]-1,3,3-TRIMETHYLCYCLOHEXYL}METHYL)CARBAMATE", "inchikey": "ALANNFAXTFZBEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48N4O6/c1-23(2)16-20(26-22(30)34-15-13-32-11-9-28(6)7)17-24(3,18-23)19-25-21(29)33-14-12-31-10-8-27(4)5/h20H,8-19H2,1-7H3,(H,25,29)(H,26,30)", "smiles": "CN(C)CCOCCOC(=O)NCC1(C)CC(CC(C)(C)C1)NC(=O)OCCOCCN(C)C"}, {"compound_id": 3235500, "pref_name": "3-AMINO-1-(1,3-BENZODIOXOL-5-YL)-1,4,5,6,7,7A-HEXAHYDRO-2H-INDOL-2-ONE", "inchikey": "DFSVLWDYYFZROH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16N2O3/c16-14-10-3-1-2-4-11(10)17(15(14)18)9-5-6-12-13(7-9)20-8-19-12/h5-7,11H,1-4,8,16H2", "smiles": "O=C1C(N)=C2CCCCC2N1C3=CC=C4OCOC4=C3"}, {"compound_id": 3197927, "pref_name": "4-HYDROXY-1-METHYL-2-OXO-N-PHENYL-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "SCIYKTDXFNBCIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O3/c1-19-13-10-6-5-9-12(13)15(20)14(17(19)22)16(21)18-11-7-3-2-4-8-11/h2-10,20H,1H3,(H,18,21)", "smiles": "Cn1c2ccccc2c(c(C(=Nc2ccccc2)O)c1=O)O"}, {"compound_id": 3197550, "pref_name": "DISODIUM 5-[[4'-[[6-AMINO-5-(1H-BENZOTRIAZOL-4-YLAZO)-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-4-METHYLSALICYLATE", "inchikey": "HIIFZXBQAARDAL-UHFFFAOYSA-L", "inchi": "InChI=1/C38H30N10O9S.2Na/c1-18-13-30(49)23(38(51)52)16-29(18)43-40-25-11-7-19(14-31(25)56-2)20-8-12-26(32(15-20)57-3)41-46-36-33(58(53,54)55)17-22-21(37(36)50)9-10-24(39)34(22)45-42-27-5-4-6-28-35(27)47-48-44-28;;/h4-17,49-50H,39H2,1-3H3,(H,51,52)(H,44,47,48)(H,53,54,55);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]C(=O)c7cc(N=Nc1ccc(cc1OC)c6ccc(N=Nc5c(cc4c(ccc(N)c4N=Nc3cccc2nnnc23)c5O)S([O-])(=O)=O)c(OC)c6)c(C)cc7O"}, {"compound_id": 3228669, "pref_name": "OXYDIPROPYLENE DISALICYLATE", "inchikey": "LKMKUMPCLLLLCR-VNSFXZCVSA-L", "inchi": "InChI=1/2C7H6O3.C6H10O/c2*8-6-4-2-1-3-5(6)7(9)10;1-3-5-7-6-4-2/h2*1-4,8H,(H,9,10);3-6H,1-2H3/p-2", "smiles": "CC=COC=CC.Oc1ccccc1C(=O)[O-].Oc2ccccc2C(=O)[O-]"}, {"compound_id": 3443510, "pref_name": "METHYL 3-(4-METHYL-8-(MORPHOLINOSULFONYL)-1,3-DIOXO-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLIN-2-YL)PROPANOATE", "inchikey": "FDVLUKPNSKFDIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O7S/c1-12-18-19(21(26)14(20(18)25)4-6-17(24)29-2)15-11-13(3-5-16(15)22-12)31(27,28)23-7-9-30-10-8-23/h3,5,11,14H,4,6-10H2,1-2H3", "smiles": "COC(=O)CCC1C(=O)c2c(C)nc3ccc(cc3c2C1=O)S(=O)(=O)N4CCOCC4"}, {"compound_id": 3237057, "pref_name": "DIBUSADOL", "inchikey": "OXCRVQDEVWYAJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N2O3/c1-4-19(5-2)13-9-8-12-18-17(21)15-10-6-7-11-16(15)22-14(3)20/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,18,21)", "smiles": "CCN(CC)CCCCNC(=O)c1ccccc1OC(C)=O"}, {"compound_id": 3433122, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-(3-(TRIFLUOROMETHYL)PHENYL)ETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "OLFSWJMULQKOMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26ClF3N4O2S/c1-15-11-12-20(14-21(15)27)34(25(36)23-16(2)32-33-37-23)22(24(35)31-19-9-4-3-5-10-19)17-7-6-8-18(13-17)26(28,29)30/h6-8,11-14,19,22H,3-5,9-10H2,1-2H3,(H,31,35)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3cccc(c3)C(F)(F)F)C(=O)c4snnc4C"}, {"compound_id": 2320767, "pref_name": "CIFORADENANT", "inchikey": "KURQKNMKCGYWRJ-HNNXBMFYSA-N", "inchi": "InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1", "smiles": "Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1"}, {"compound_id": 3196170, "pref_name": "N-[5-HYDROXY-5-(1,3-DIMETHYLBUTYL)-2-OXO-2,5-DIHYDROTHIOPHEN-4-YL]-1-METHYL-3-TRIFLUOROMETHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "JOYSJJXJTADWGY-RGVLZGJSSA-N", "inchi": "InChI=1S/C16H20F3N3O3S/c1-8(2)5-9(3)15(25)11(6-12(23)26-15)20-14(24)10-7-22(4)21-13(10)16(17,18)19/h7-9,25H,5-6H2,1-4H3/b20-11+", "smiles": "OC2(SC(=O)C=C2NC(=O)c1cn(C)nc1C(F)(F)F)C(C)CC(C)C"}, {"compound_id": 3446896, "pref_name": "2-(4-CHLOROPHENYL)TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DITHIONE", "inchikey": "GNRRKFJXGYJVOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClN3S2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2", "smiles": "Clc1ccc(cc1)N2C(=S)N3CCCCN3C2=S"}, {"compound_id": 3441413, "pref_name": "1-BUTYLOXY-3-PENTOXYBENZENE", "inchikey": "HHJNKJAHTKIUHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-3-5-7-12-17-15-10-8-9-14(13-15)16-11-6-4-2/h8-10,13H,3-7,11-12H2,1-2H3", "smiles": "CCCCCOc1cccc(OCCCC)c1"}, {"compound_id": 3444661, "pref_name": "4-BROMO-N'-{[8-METHYL-2,4-DIOXO-2H-PYRIDO[1,2-A]PYRIMIDIN-3(4H)-YLIDENE]METHYL}BENZOHYDRAZIDE", "inchikey": "IHPVRLCBFYFOGT-UKTHLTGXSA-N", "inchi": "InChI=1S/C17H13BrN4O3/c1-10-6-7-22-14(8-10)20-16(24)13(17(22)25)9-19-21-15(23)11-2-4-12(18)5-3-11/h2-9,19H,1H3,(H,21,23)/b13-9+", "smiles": "CC1=CC2=NC(=O)\\C(=C/NNC(=O)c3ccc(Br)cc3)\\C(=O)N2C=C1"}, {"compound_id": 3435745, "pref_name": "R(-)-6-[4-(PHENYLVINYLMETHYLENE)AMINO]PHENYL-5-METHYL-4,5-DIHYDRO-3(2H)-PYRIDAZINONE", "inchikey": "ADHSNNDBPUKXKS-DCKJRJMFSA-N", "inchi": "InChI=1S/C20H19N3O/c1-3-18(15-7-5-4-6-8-15)21-17-11-9-16(10-12-17)20-14(2)13-19(24)22-23-20/h3-12,14H,1,13H2,2H3,(H,22,24)/b21-18+/t14-/m1/s1", "smiles": "C[C@@H]1CC(=O)NN=C1c2ccc(cc2)\\N=C(/C=C)\\c3ccccc3"}, {"compound_id": 3230055, "pref_name": "2-ETHYLTHIOPHENE", "inchikey": "JCCCMAAJYSNBPR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3", "smiles": "S1C=CC=C1CC"}, {"compound_id": 3252503, "pref_name": "CYANAZINE ACID", "inchikey": "WYIJTMNAAMADHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14ClN5O2/c1-4-11-7-12-6(10)13-8(14-7)15-9(2,3)5(16)17/h4H2,1-3H3,(H,16,17)(H2,11,12,13,14,15)", "smiles": "CCNc1nc(Cl)nc(NC(C)(C)C(O)=O)n1"}, {"compound_id": 3452667, "pref_name": "(E)-2-(3-(4-(2-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-2-OXOETHYL)PHENYL)ALLYL)-1H-PYRROLO[3,4-B]QUINOLIN-3(2H)-ONE", "inchikey": "PWZMAJPYZQGMHA-SNAWJCMRSA-N", "inchi": "InChI=1S/C33H32N4O3/c1-40-29-14-12-28(13-15-29)35-17-19-36(20-18-35)31(38)21-25-10-8-24(9-11-25)5-4-16-37-23-27-22-26-6-2-3-7-30(26)34-32(27)33(37)39/h2-15,22H,16-21,23H2,1H3/b5-4+", "smiles": "COc1ccc(cc1)N2CCN(CC2)C(=O)Cc3ccc(\\C=C\\CN4Cc5cc6ccccc6nc5C4=O)cc3"}, {"compound_id": 3222322, "pref_name": "1,4-CYCLOHEXANEDIMETHANAMINE", "inchikey": "OXIKYYJDTWKERT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-6,9-10H2/t7-,8-", "smiles": "C1CC(CCC1CN)CN"}, {"compound_id": 3196290, "pref_name": "2-(BROMOMETHYL)-1-FLUORO-3-NITROBENZENE", "inchikey": "KKSODTKRSQTJFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5BrFNO2/c8-4-5-6(9)2-1-3-7(5)10(11)12/h1-3H,4H2", "smiles": "O=[N+]([O-])C=1C=CC=C(F)C1CBr"}, {"compound_id": 3216948, "pref_name": "4-(DODECYLAMINO)-4-OXO-3-SULFOBUTANOIC ACID, DISODIUM SALT", "inchikey": "SULKEQPGUZMAAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-17-16(20)14(13-15(18)19)24(21,22)23/h14H,2-13H2,1H3,(H,17,20)(H,18,19)(H,21,22,23)", "smiles": "[Na+].[Na+].CCCCCCCCCCCCNC(=O)C(CC([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3221536, "pref_name": "N-(2-CHLOROETHYL)-P-FLUOROBENZAMIDE", "inchikey": "GVQSSTGJCFQQCH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9ClFNO/c10-5-6-12-9(13)7-1-3-8(11)4-2-7/h1-4H,5-6H2,(H,12,13)", "smiles": "O=C(NCCCl)C1=CC=C(F)C=C1"}, {"compound_id": 3435921, "pref_name": "3-PHENOXYMETHYL-6-(1H-2-INDOLYLMETHYL)[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "SNEAWSMGBBGLDJ-UHFFFAOYSA-N", "inchi": 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"CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]([C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)[C@H](C=O)NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3251774, "pref_name": "1,5-NAPHTHALENEDIOL, 2,6-DIBROMO-", "inchikey": "GHJUWGHWJYULLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Br2O2/c11-7-3-1-5-6(10(7)14)2-4-8(12)9(5)13/h1-4,13-14H", "smiles": "Oc1c2ccc(Br)c(O)c2ccc1Br"}, {"compound_id": 3448156, "pref_name": "CIS/TRANS-2-(4-CHLOROPHENYL)-4-((DIMETHYLAMINO)METHYL)-1,3-DITHIANE-2-CARBONITRILE OXALATE", "inchikey": "BOBLOOCLKMWYMS-GPFYXIAXSA-N", "inchi": "InChI=1S/C14H17ClN2S2.C2H2O4/c1-17(2)9-13-7-8-18-14(10-16,19-13)11-3-5-12(15)6-4-11;3-1(4)2(5)6/h3-6,13H,7-9H2,1-2H3;(H,3,4)(H,5,6)/t13-,14?;/m0./s1", "smiles": "CN(C)C[C@@H]1CCSC(S1)(C#N)c2ccc(Cl)cc2.OC(=O)C(=O)O"}, {"compound_id": 3429104, "pref_name": "4-NITRO-N-(3-NITROPHENYL)BENZENESULFONAMIDE ", "inchikey": "HJAJCHSWQFTNAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O6S/c16-14(17)10-4-6-12(7-5-10)22(20,21)13-9-2-1-3-11(8-9)15(18)19/h1-8,13H", "smiles": "[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3232866, "pref_name": "2,6-BIS(1-METHYLHEPTADECYL)-P-CRESOL", "inchikey": "GXUYCJJDHBJKHA-UHFFFAOYSA-N", "inchi": "InChI=1/C43H80O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(4)41-36-38(3)37-42(43(41)44)40(5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,39-40,44H,6-35H2,1-5H3", "smiles": "OC=1C(=CC(=CC1C(C)CCCCCCCCCCCCCCCC)C)C(C)CCCCCCCCCCCCCCCC"}, {"compound_id": 2125548, "pref_name": "TROLEANDOMYCIN", "inchikey": "LQCLVBQBTUVCEQ-QTFUVMRISA-N", "inchi": "InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1", "smiles": "CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O"}, {"compound_id": 3258390, "pref_name": "C.I. ACID BLUE 62 PARENT", "inchikey": "GMBNNHLANOGOAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O5S/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h4-5,8-11,22H,1-3,6-7,21H2,(H,25,26,27)", "smiles": "[Na+].Nc1c(cc(NC2CCCCC2)c3C(=O)c4ccccc4C(=O)c13)[S]([O-])(=O)=O"}, {"compound_id": 3257460, "pref_name": "1,2,4,6-TETRACHLORODIBENZOFURAN", "inchikey": "NLVWEKPJFUPVMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-6-3-1-2-5-9-10(16)7(14)4-8(15)12(9)17-11(5)6/h1-4H", "smiles": "ClC1=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3C2=CC=C1"}, {"compound_id": 3451743, "pref_name": "PHENYL 6-METHYL-2-OXO-4-PHENYL-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "VZZPTOROUKKXPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3/c1-12-15(17(21)23-14-10-6-3-7-11-14)16(20-18(22)19-12)13-8-4-2-5-9-13/h2-11,16H,1H3,(H2,19,20,22)", "smiles": "CC1=C(C(NC(=O)N1)c2ccccc2)C(=O)Oc3ccccc3"}, {"compound_id": 3244145, "pref_name": "2-NAPHTHALENESULFONYL CHLORIDE, 5-[BIS(METHYLSULFONYL)AMINO]-1-[(METHYLSULFONYL)OXY]-", "inchikey": "YRNVMLHKHZVDMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClNO9S4/c1-25(16,17)15(26(2,18)19)11-6-4-5-10-9(11)7-8-12(28(14,22)23)13(10)24-27(3,20)21/h4-8H,1-3H3", "smiles": "CS(=O)(=O)Oc1c(ccc2c1cccc2N(S(=O)(=O)C)S(=O)(=O)C)S(=O)(=O)Cl"}, {"compound_id": 3198346, "pref_name": "4-(PHENYLMETHYL)(1,1'-BIPHENYL)-2-OL", "inchikey": "YQDDPPZDVUUXOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O/c20-19-14-16(13-15-7-3-1-4-8-15)11-12-18(19)17-9-5-2-6-10-17/h1-12,14,20H,13H2", "smiles": "Oc1c(ccc(Cc2ccccc2)c1)c1ccccc1"}, {"compound_id": 3197422, "pref_name": "DICHLOFENTHION", "inchikey": "WGOWCPGHOCIHBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3", "smiles": "CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl"}, {"compound_id": 3209322, "pref_name": "METHYL 3-OXO-2-PROPYLCYCLOPENTANEACETATE", "inchikey": "XIWMHTMGRGPLQO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O3/c1-3-4-9-8(5-6-10(9)12)7-11(13)14-2/h8-9H,3-7H2,1-2H3", "smiles": "O=C(OC)CC1CCC(=O)C1CCC"}, {"compound_id": 3220124, "pref_name": "OCTADECANOIC ACID, 2-[(2-HYDROXYETHYL)AMINO]ETHYL ESTER", "inchikey": "QZEJJPSZCXBLAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)26-21-19-23-18-20-24/h23-24H,2-21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCNCCO"}, {"compound_id": 3217608, "pref_name": "SUCRALFATE", "inchikey": "IPLJAZDIICJQEL-JTJNLBSYSA-A", "smiles": "O.O[Al](O)O.O[Al](O)OS(=O)(=O)OC[C@H]1O[C@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](COS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O"}, {"compound_id": 2321068, "pref_name": "OXOMEMAZINE", "inchikey": "QTQPVLDZQVPLGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3", "smiles": "CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21"}, {"compound_id": 3211162, "pref_name": "(TRIMETHYLSILYL)METHYL THIOCYANATE", "inchikey": "JZSMVMFDFSEZQI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11NSSi/c1-8(2,3)5-7-4-6/h5H2,1-3H3", "smiles": "N#CSC[Si](C)(C)C"}, {"compound_id": 3199740, "pref_name": "TETRASODIUM 4,4'-BIS[[4-ANILINO-6-(P-SULPHONATOANILINO)-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "TZFWNQCIWOFPJO-MOSUJMLHSA-J", "inchi": "InChI=1/C44H36N12O12S4.4Na/c57-69(58,59)35-21-17-31(18-22-35)47-41-51-39(45-29-7-3-1-4-8-29)53-43(55-41)49-33-15-13-27(37(25-33)71(63,64)65)11-12-28-14-16-34(26-38(28)72(66,67)68)50-44-54-40(46-30-9-5-2-6-10-30)52-42(56-44)48-32-19-23-36(24-20-32)70(60,61)62;;;;/h1-26H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H3,45,47,49,51,53,55)(H3,46,48,50,52,54,56);;;;/q;4*+1/p-4", "smiles": 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"InChI=1S/C16H18ClFN2O/c1-5-6-7-21-16-9-15(14(18)8-13(16)17)20-12(4)10(2)11(3)19-20/h5-6,8-9H,7H2,1-4H3/b6-5+", "smiles": "C\\C=C\\COc1cc(c(F)cc1Cl)n2nc(C)c(C)c2C"}, {"compound_id": 3204689, "pref_name": "2-ANILINO-1,4-NAPHTHOQUINONE", "inchikey": "KLRICWIUDNLMRZ-SAPNQHFASA-N", "inchi": "InChI=1S/C16H11NO2/c18-15-10-14(17-11-6-2-1-3-7-11)16(19)13-9-5-4-8-12(13)15/h1-9H,10H2/b17-14+", "smiles": "O=C1C=C(Nc2ccccc2)C(=O)c3ccccc13"}, {"compound_id": 3218835, "pref_name": "1,3-BENZENEDICARBOXAMIDE, 5-NITRO-", "inchikey": "SDQJTJLJXCWVQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O4/c9-7(12)4-1-5(8(10)13)3-6(2-4)11(14)15/h1-3H,(H2,9,12)(H2,10,13)", "smiles": "NC(=O)c1cc(cc(c1)C(=O)N)[N+](=O)[O-]"}, {"compound_id": 3452721, "pref_name": "N-METHYL-N-(4-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)BUTYL)PENTAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "SEAQZZYEFIIWEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H53N3O.3ClH/c1-3-4-13-20-30(2)21-15-16-23-32-26-24-31(25-27-32)22-14-8-6-5-7-9-17-28-33-29-18-11-10-12-19-29;;;/h10-12,18-19H,3-9,13-17,20-28H2,1-2H3;3*1H", "smiles": "Cl.Cl.Cl.CCCCCN(C)CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1"}, {"compound_id": 3211429, "pref_name": "(25R)-6-METHYLSPIROST-5-EN-3\u00df-OL ACETATE", "inchikey": "OGEFDNIZNJRWMH-AUBPAKAUSA-N", "inchi": "InChI=1/C30H46O4/c1-17-7-12-30(32-16-17)19(3)27-26(34-30)15-25-22-13-18(2)24-14-21(33-20(4)31)8-10-28(24,5)23(22)9-11-29(25,27)6/h17,19,21-23,25-27H,7-16H2,1-6H3", "smiles": "O=C(OC1CC2=C(C)CC3C(CCC4(C)C3CC5OC6(OCC(C)CC6)C(C)C54)C2(C)CC1)C"}, {"compound_id": 3207367, "pref_name": "BENZOIC ACID, 2-[(2-METHYLUNDECYLIDENE)AMINO]-, METHYL ESTER", "inchikey": "JOJBHOQXBDBUST-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO2/c1-4-5-6-7-8-9-10-13-17(2)16-21-19-15-12-11-14-18(19)20(22)23-3/h11-12,14-17H,4-10,13H2,1-3H3", "smiles": "CCCCCCCCCC(C)C=Nc1ccccc1C(=O)OC"}, {"compound_id": 3253616, "pref_name": "2-(3-HYDROXYPROP-1-EN-2-YL)-8,9-DIMETHOXY-1,2,12,12A-TETRAHYDROFURO[2',3':7,8][1]BENZOPYRANO[2,3-C][1]BENZOPYRAN-6(6AH)-ONE (AMORPHIGENIN)", "inchikey": "ZJMLELXRQUXRIU-HBGVWJBISA-N", "inchi": "InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1", "smiles": "COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO)OC"}, {"compound_id": 3241762, "pref_name": "TRIPROPYLPHOSPHINE", "inchikey": "KCTAHLRCZMOTKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21P/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3", "smiles": "CCCP(CCC)CCC"}, {"compound_id": 3431409, "pref_name": "N-HYDROXY-E-3-(4'-HYDROXYBIPHENYL-4-YL)-ACRYLAMIDE ", "inchikey": "MGGQEULGVBEMAL-XCVCLJGOSA-N", "inchi": "InChI=1S/C15H13NO3/c17-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(18)16-19/h1-10,17,19H,(H,16,18)/b10-3+", "smiles": "ONC(=O)\\C=C\\c1ccc(cc1)c2ccc(O)cc2"}, {"compound_id": 3217148, "pref_name": "BENZENEACETALDEHYDE, 4-ETHYL-", "inchikey": "PWBRLMKOCGLZAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6,8H,2,7H2,1H3", "smiles": "CCc1ccc(CC=O)cc1"}, {"compound_id": 3430298, "pref_name": "1,1,1-TRIFLUORO-3-(OCTYLSULFINYL)PROPAN-2-ONE", "inchikey": "WVDSELHSQAACKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19F3O2S/c1-2-3-4-5-6-7-8-17(16)9-10(15)11(12,13)14/h2-9H2,1H3", "smiles": "CCCCCCCC[S+]([O-])CC(=O)C(F)(F)F"}, {"compound_id": 3197408, "pref_name": "BENZENE, 1-CHLORO-4-ETHOXY-", "inchikey": "IXLSVQMYQRAMEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3", "smiles": "CCOc1ccc(Cl)cc1"}, {"compound_id": 3206448, "pref_name": "PROPANE, 1-ISOCYANATO-2-METHYL-", "inchikey": "NNZVKALEGZPYKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO/c1-5(2)3-6-4-7/h5H,3H2,1-2H3", "smiles": "CC(C)CN=C=O"}, {"compound_id": 3201335, "pref_name": "UK-373911", "inchikey": "HGBGXSPIBLZGHS-SJCJKPOMSA-N", "inchi": "InChI=1S/C17H18Cl2N2O2S/c1-21-17-7-5-12(10-2-6-15(18)16(19)8-10)13-4-3-11(9-14(13)17)24(20,22)23/h2-4,6,8-9,12,17,21H,5,7H2,1H3,(H2,20,22,23)/t12-,17-/m0/s1", "smiles": "CNC1CCC(C2=C1C=C(C=C2)S(=O)(=O)N)C3=CC(=C(C=C3)Cl)Cl"}, {"compound_id": 3244881, "pref_name": "NICOCODINE [INN:BAN:DCF]", "inchikey": "RYBGRHAWFUVMST-MJFIPZRTSA-N", "inchi": "InChI=1S/C24H24N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-8,10,13,16-17,19,22H,9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1", "smiles": "COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](OC(=O)c5cccnc5)[C@@H]5Oc1c2[C@]45CCN3C"}, {"compound_id": 3198191, "pref_name": "3,3-TETRAMETHYLENEGLUTARIMIDE", "inchikey": "YRTHJMQKDCXPAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c11-7-5-9(3-1-2-4-9)6-8(12)10-7/h1-6H2,(H,10,11,12)", "smiles": "O=C1CC2(CCCC2)CC(=O)N1"}, {"compound_id": 2126089, "pref_name": "BUCILLAMINE", "inchikey": "VUAFHZCUKUDDBC-BYPYZUCNSA-N", "inchi": "InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1", "smiles": "CC(C)(S)C(=O)N[C@@H](CS)C(=O)O"}, {"compound_id": 3430351, "pref_name": "[2-(4-METHANESULFONYLPHENYL)-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]THIOPHEN-3-YLMETHYLAMINE ", "inchikey": "RCOODISMOULOJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14F3N3O2S2/c1-27(24,25)13-4-2-12(3-5-13)16-22-14(17(18,19)20)8-15(23-16)21-9-11-6-7-26-10-11/h2-8,10H,9H2,1H3,(H,21,22,23)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NCc3ccsc3)cc(n2)C(F)(F)F"}, {"compound_id": 3197122, "pref_name": "2-[3-[5,6-DICHLORO-1-ETHYL-1,3-DIHYDRO-3-(4-SULPHONATOBUTYL)-2H-BENZIMIDAZOL-2-YLIDENE]PROP-1-ENYL]-3-ETHYLBENZOXAZOLIUM", "inchikey": "ZGMJSLOKTMOPIY-UHFFFAOYSA-N", "inchi": "InChI=1/C25H27Cl2N3O4S/c1-3-28-21-16-18(26)19(27)17-22(21)30(14-7-8-15-35(31,32)33)24(28)12-9-13-25-29(4-2)20-10-5-6-11-23(20)34-25/h5-6,9-13,16-17H,3-4,7-8,14-15H2,1-2H3", "smiles": "O=S(=O)([O-])CCCCN1C2=CC(Cl)=C(Cl)C=C2N(C1=CC=CC=3OC=4C=CC=CC4[N+]3CC)CC"}, {"compound_id": 3210422, "pref_name": "2,2-DIMETHYLHEXAN-3-OL", "inchikey": "PFHLGQKVKALLMD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-5-6-7(9)8(2,3)4/h7,9H,5-6H2,1-4H3", "smiles": "OC(CCC)C(C)(C)C"}, {"compound_id": 3224103, "pref_name": "CEFUROXIME PIVOXETIL", "inchikey": "MGYPWVCKENORQX-KMMUMHRISA-N", "inchi": "InChI=1S/C23H28N4O11S/c1-11(38-21(31)23(2,3)33-4)37-20(30)16-12(9-36-22(24)32)10-39-19-15(18(29)27(16)19)25-17(28)14(26-34-5)13-7-6-8-35-13/h6-8,11,15,19H,9-10H2,1-5H3,(H2,24,32)(H,25,28)/b26-14-/t11?,15-,19-/m1/s1", "smiles": "CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=NOC)/c3ccco3)COC(=O)N)OC(=O)C(C)(C)OC"}, {"compound_id": 3450545, "pref_name": "METHYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)HEXANOATE", "inchikey": "ZFONAILACYSFSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N4O5S/c1-5-8-9-11(12(19)23-4)24(21,22)13-15-10-18(16-13)14(20)17(6-2)7-3/h10-11H,5-9H2,1-4H3", "smiles": "CCCCC(C(=O)OC)S(=O)(=O)c1ncn(n1)C(=O)N(CC)CC"}, {"compound_id": 3233844, "pref_name": "ZARDAVERINE", "inchikey": "HJMQDJPMQIHLPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)", "smiles": "COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F"}, {"compound_id": 3208936, "pref_name": "[MDHA-CYS7]MC-RR", "inchikey": "CIJTXBGCXWQIOD-GGAGTBMKSA-N", "inchi": "InChI=1S/C52H82N14O14S/c1-27(23-28(2)39(80-7)24-32-13-9-8-10-14-32)17-18-34-29(3)42(68)64-37(49(76)77)19-20-40(67)66(6)38(26-81-25-33(53)48(74)75)47(73)60-31(5)44(70)63-36(16-12-22-59-52(56)57)46(72)65-41(50(78)79)30(4)43(69)62-35(45(71)61-34)15-11-21-58-51(54)55/h8-10,13-14,17-18,23,28-31,33-39,41H,11-12,15-16,19-22,24-26,53H2,1-7H3,(H,60,73)(H,61,71)(H,62,69)(H,63,70)(H,64,68)(H,65,72)(H,74,75)(H,76,77)(H,78,79)(H4,54,55,58)(H4,56,57,59)/b18-17+,27-23+/t28-,29-,30-,31+,33-,34-,35-,36-,37+,38?,39-,41+/m0/s1", "smiles": "O=C(N(C1([H])CSC[C@@H](C(O)=O)N)C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](NC([C@@H](C)NC1=O)=O)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3456362, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-(3-NITROPHENYL)-1H-PYRROL-2(5H)-ONE", "inchikey": "XHVBSOWBSINWQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O3S/c1-13-12-23(19(25)18(13)14-7-6-8-15(11-14)24(26)27)21(2,3)20-22-16-9-4-5-10-17(16)28-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3245630, "pref_name": "(2-CHLORO-2-OXO-1-PHENYLETHYL)AMMONIUM CHLORIDE", "inchikey": "GVVFCAFBYHYGEE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8ClNO.ClH/c9-8(11)7(10)6-4-2-1-3-5-6;/h1-5,7H,10H2;1H", "smiles": "[Cl-].O=C(Cl)C(C=1C=CC=CC1)[NH3+]"}, {"compound_id": 3206051, "pref_name": "9-OXABICYCLO[6.1.0]NON-4-ENE", "inchikey": "YWFPXWMSGJXUFS-UPHRSURJSA-N", "inchi": "InChI=1/C8H12O/c1-2-4-6-8-7(9-8)5-3-1/h1-2,7-8H,3-6H2", "smiles": "O1C2CCC=CCCC12"}, {"compound_id": 3455709, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "RXPSKINSKWZOAR-HZHRSRAPSA-N", "inchi": "InChI=1S/C17H16F3N3O3/c1-21-16(24)15(23-25-2)13-6-4-3-5-11(13)10-26-14-8-7-12(9-22-14)17(18,19)20/h3-9H,10H2,1-2H3,(H,21,24)/b23-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(cn2)C(F)(F)F"}, {"compound_id": 3259981, "pref_name": "3-THIAZOLIDINEACETIC ACID, 5-(3-METHYL-2(3H)-BENZOTHIAZOLYLIDENE)-4-OXO-2-THIOXO-", "inchikey": "RPTCCZCUFYQVQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O3S3/c1-14-7-4-2-3-5-8(7)20-12(14)10-11(18)15(6-9(16)17)13(19)21-10/h2-5H,6H2,1H3,(H,16,17)/b12-10+", "smiles": "Cn1/c(=C/2SC(=S)N(CC(=O)O)C2=O)/sc2c1cccc2"}, {"compound_id": 3432968, "pref_name": "(S)-1-(3-METHOXYPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "KGSAGYLMMLANAN-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H18N2O2/c1-12(13-7-4-3-5-8-13)17-16(19)18-14-9-6-10-15(11-14)20-2/h3-12H,1-2H3,(H2,17,18,19)/t12-/m0/s1", "smiles": "COc1cccc(NC(=O)N[C@@H](C)c2ccccc2)c1"}, {"compound_id": 3230848, "pref_name": "16-HETE", "inchikey": "JEKNPVYFNMZRJG-UFINWASNSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-", "smiles": "CCCCC(/C=CC/C=CC/C=CC/C=CCCCC(=O)O)O"}, {"compound_id": 3257132, "pref_name": "4-[(3-CHLORO-2-METHYLPHENYL)AZO]-3-HYDROXY-N-1-NAPHTHYLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "WDURJPXXANRXIS-QNEJGDQOSA-N", "inchi": "InChI=1S/C28H20ClN3O2/c1-17-23(29)13-7-14-24(17)31-32-26-21-12-5-3-9-19(21)16-22(27(26)33)28(34)30-25-15-6-10-18-8-2-4-11-20(18)25/h2-16,26H,1H3,(H,30,34)/b32-31+", "smiles": "Cc1c(Cl)cccc1NN=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc4cccc5ccccc45"}, {"compound_id": 3238672, "pref_name": "1-(3,5-DIETHYL-2,6-DIHYDROXYPHENYL)ETHAN-1-ONE", "inchikey": "NAIUVEYPIKQZIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-4-8-6-9(5-2)12(15)10(7(3)13)11(8)14/h6,14-15H,4-5H2,1-3H3", "smiles": "CCc1cc(CC)c(O)c(C(=O)C)c1O"}, {"compound_id": 3434983, "pref_name": "1-METHOXY-2-INDOLYLMETHANAMINE", "inchikey": "SRFXQHUBVUHBOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O/c1-13-12-9(7-11)6-8-4-2-3-5-10(8)12/h2-6H,7,11H2,1H3", "smiles": "COn1c(CN)cc2ccccc12"}, {"compound_id": 3230619, "pref_name": "2-ISOBUTYLANILINE", "inchikey": "UCDCWSBXWOGCKR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15N/c1-8(2)7-9-5-3-4-6-10(9)11/h3-6,8H,7,11H2,1-2H3", "smiles": "NC=1C=CC=CC1CC(C)C"}, {"compound_id": 3193761, "pref_name": "ETHANE, 1,1',1''-[METHYLIDYNETRIS(OXY)]TRIS[2-CHLORO-", "inchikey": "RKHRVKJTCSHZCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13Cl3O3/c8-1-4-11-7(12-5-2-9)13-6-3-10/h7H,1-6H2", "smiles": "ClCCOC(OCCCl)OCCCl"}, {"compound_id": 3427271, "pref_name": "8-{2-[4-(2-CHLORO-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-8-AZA-SPIRO[4.5]DECAN-7-ONE ", "inchikey": "BYHQOSOPNSLUAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30ClN3O/c22-18-5-1-2-6-19(18)24-14-11-23(12-15-24)13-16-25-10-9-21(17-20(25)26)7-3-4-8-21/h1-2,5-6H,3-4,7-17H2", "smiles": "Clc1ccccc1N2CCN(CCN3CCC4(CCCC4)CC3=O)CC2"}, {"compound_id": 3220490, "pref_name": "4-HYDROXY-2-(1-HYDROXYETHYL)-2,5-DIMETHYLFURAN-3(2H)-ONE", "inchikey": "HEBLFQHRAHRFNP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O4/c1-4-6(10)7(11)8(3,12-4)5(2)9/h5,9-10H,1-3H3", "smiles": "O=C1C(O)=C(OC1(C)C(O)C)C"}, {"compound_id": 3231304, "pref_name": "4-(CHLOROMETHYL)BENZOPHENONE", "inchikey": "PXFOBPPTJQWHRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H,10H2", "smiles": "ClCc1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 2126240, "pref_name": "CHOLINE BITARTRATE", "inchikey": "QWJSAWXRUVVRLH-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H14NO.C4H6O6/c1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1", "smiles": "C[N+](C)(C)CCO.O=C([O-])C(O)C(O)C(=O)O"}, {"compound_id": 3195023, "pref_name": "(1-HYDROXYCYCLOHEXYL)(PHENYL)METHANONE", "inchikey": "QNODIIQQMGDSEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2", "smiles": "OC1(CCCCC1)C(=O)c1ccccc1"}, {"compound_id": 3457380, "pref_name": "2-(1-HYDROXY-2-METHYLPROP-2-YL)-6-[3-(5-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "ZSSHCAVAAPDLII-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N8O/c1-13(2)21(31)29-22-27-19(18-20(28-22)30(12-25-18)14(3)4)26-17-7-5-6-15(8-17)16-9-23-11-24-10-16/h5-14,21,31H,1-4H3,(H2,26,27,28,29)", "smiles": "CC(C)C(O)Nc1nc(Nc2cccc(c2)c3cncnc3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3434826, "pref_name": "N-((ETHYL PROPANOATE)-3-YL-BENZYLAMINYLTHIO)-N'-(2,6-DIFLUOROBENZOYL)-N-PHENYLUREA", "inchikey": "PNJSRLQPFJLROR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25F2N3O4S/c1-2-35-23(32)16-17-30(18-19-10-5-3-6-11-19)36-31(20-12-7-4-8-13-20)26(34)29-25(33)24-21(27)14-9-15-22(24)28/h3-15H,2,16-18H2,1H3,(H,29,33,34)", "smiles": "CCOC(=O)CCN(Cc1ccccc1)SN(C(=O)NC(=O)c2c(F)cccc2F)c3ccccc3"}, {"compound_id": 3451288, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(6-NITROBENZO[D]THIAZOL-2-YL)ACETAMIDE", "inchikey": "ITAUOUHHUSLTMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39N9O3S/c1-19-11-20(2)16-39(15-19)30-36-29(37-31(38-30)40-17-21(3)12-22(4)18-40)23-5-7-24(8-6-23)33-14-28(42)35-32-34-26-10-9-25(41(43)44)13-27(26)45-32/h5-10,13,19-22,33H,11-12,14-18H2,1-4H3,(H,34,35,42)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4nc5ccc(cc5s4)[N+](=O)[O-])cc3)N6CC(C)CC(C)C6"}, {"compound_id": 3204045, "pref_name": "[1-(HYDROXYMETHYL)-2-[(1-OXOHEXADECYL)OXY]ETHYL] HYDROGEN 2,3-DIACETOXYSUCCINATE", "inchikey": "QVORAESNJZSAMB-UHFFFAOYSA-N", "inchi": "InChI=1/C27H46O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-19-22(18-28)38-27(34)25(37-21(3)30)24(26(32)33)36-20(2)29/h22,24-25,28H,4-19H2,1-3H3,(H,32,33)", "smiles": "O=C(OC(C(=O)O)C(OC(=O)C)C(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC)C"}, {"compound_id": 3261322, "pref_name": "RISOCAINE", "inchikey": "NBFQYHKHPBMJJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3", "smiles": "CCCOC(=O)c1ccc(N)cc1"}, {"compound_id": 3436760, "pref_name": "6-(3,4-DIMETHOXYPHENYL)-1-FORMYL-4-(1-METHYL-1H-PYRROL-2-YL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "CSBDJXWCRHWQMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O4/c1-22-8-4-5-16(22)14-10-17(23(12-24)20(25)15(14)11-21)13-6-7-18(26-2)19(9-13)27-3/h4-10,12H,1-3H3", "smiles": "COc1ccc(cc1OC)C2=CC(=C(C#N)C(=O)N2C=O)c3cccn3C"}, {"compound_id": 3253950, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, THIODI-2,1-ETHANEDIYL ESTER", "inchikey": "AXXUFOMEPPBIHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O4S/c1-9(2)11(13)15-5-7-17-8-6-16-12(14)10(3)4/h1,3,5-8H2,2,4H3", "smiles": "CC(=C)C(=O)OCCSCCOC(=O)C(=C)C"}, {"compound_id": 3249336, "pref_name": "2-[2-[1-[2-[[2-(9-OXOTHIOXANTHEN-2-YL)OXYACETYL]AMINO]-3-[1-[2-(2-PROP-2-ENOYLOXYETHOXY)ETHOXY]ETHOXY]-2-[1-[2-(2-PROP-2-ENOYLOXYETHOXY)ETHOXY]ETHOXYMETHYL]PROPOXY]ETHOXY]ETHOXY]ETHYL PROP-2-ENOATE", "inchikey": "XMNYRGASHYQPNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H61NO18S/c1-7-42(49)59-25-19-53-16-22-56-33(4)63-30-46(31-64-34(5)57-23-17-54-20-26-60-43(50)8-2,32-65-35(6)58-24-18-55-21-27-61-44(51)9-3)47-41(48)29-62-36-14-15-40-38(28-36)45(52)37-12-10-11-13-39(37)66-40/h7-15,28,33-35H,1-3,16-27,29-32H2,4-6H3,(H,47,48)", "smiles": "CC(OCCOCCOC(=O)C=C)OCC(COC(C)OCCOCCOC(=O)C=C)(COC(C)OCCOCCOC(=O)C=C)NC(=O)COc1ccc2sc3ccccc3c(=O)c2c1"}, {"compound_id": 3207914, "pref_name": "FLUOROSULFURIC ACID, ETHYL ESTER", "inchikey": "KRRYGFCJUCTWMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5FO3S/c1-2-6-7(3,4)5/h2H2,1H3", "smiles": "CCOS(=O)(=O)F"}, {"compound_id": 3196605, "pref_name": "PIPRATECOL", "inchikey": "QESTYTNSJJTQCI-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24N2O4/c1-25-19-5-3-2-4-15(19)21-10-8-20(9-11-21)13-18(24)14-6-7-16(22)17(23)12-14/h2-7,12,18,22-24H,8-11,13H2,1H3", "smiles": "COc1ccccc1N2CCN(CC(O)c3ccc(O)c(O)c3)CC2"}, {"compound_id": 3238031, "pref_name": "ETHYL 4-CHLOROBUTYRATE", "inchikey": "OPXNFHAILOHHFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3", "smiles": "CCOC(=O)CCCCl"}, {"compound_id": 3195499, "pref_name": "2,3-DIPHENYLQUINOXALINE", "inchikey": "RSNQVABHABAKEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19/h1-14H", "smiles": "c1ccc(cc1)c1c(nc2ccccc2n1)c1ccccc1"}, {"compound_id": 3220699, "pref_name": "3-(METHYLTHIO)ACRYLALDEHYDE", "inchikey": "GMTLWWYVRPTAIY-DUXPYHPUSA-N", "inchi": "InChI=1/C4H6OS/c1-6-4-2-3-5/h2-4H,1H3", "smiles": "O=CC=CSC"}, {"compound_id": 3253157, "pref_name": "(S)-2-(3,4-DIHYDROXYPHENYL)-7-(\u00df-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-8-HYDROXY-4H-1-BENZOPYRAN-4-ONE", "inchikey": "DGGOLFCPSUVVHX-RTHJTPBESA-N", "inchi": "InChI=1/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2", "smiles": "O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2OC(C4=CC=C(O)C(O)=C4)C1"}, {"compound_id": 3213710, "pref_name": "THIONAZIN", "inchikey": "IRVDMKJLOCGUBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3", "smiles": "CCOP(=S)(OCC)Oc1cnccn1"}, {"compound_id": 3206138, "pref_name": "4-[(2-CHLORO-5-SULPHOPHENYL)AZO]BENZENEDIAZONIUM CHLORIDE", "inchikey": "MKRIEXUTXHLYCR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H7ClN4O3S.ClH/c13-11-6-5-10(21(18,19)20)7-12(11)17-16-9-3-1-8(15-14)2-4-9;/h1-7H;1H", "smiles": "[Cl-].N#[N+]C1=CC=C(N=NC2=CC(=CC=C2Cl)S(=O)(=O)O)C=C1"}, {"compound_id": 3222265, "pref_name": "AMINES, TALLOW, 7+4 EO (R=CH3)", "inchikey": "KILDYIVPYVGDQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H49NO11/c1-24(2-6-27-10-14-31-16-12-29-8-4-25)3-7-28-11-15-32-18-20-34-22-23-35-21-19-33-17-13-30-9-5-26/h25-26H,2-23H2,1H3", "smiles": "OCCOCCOCCOCCN(C)CCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3261981, "pref_name": "1,3,4,5-TETRAHYDROXYCYCLOHEXANECARBOXYLIC ACID", "inchikey": "AAWZDTNXLSGCEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)", "smiles": "OC1CC(O)(CC(O)C1O)C(O)=O"}, {"compound_id": 3255676, "pref_name": "2',3-DIMETHYL[1,1'-BIPHENYL]-4-AMINE HYDROCHLORIDE", "inchikey": "LKINQJGXXOXEFC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15N.ClH/c1-10-5-3-4-6-13(10)12-7-8-14(15)11(2)9-12;/h3-9H,15H2,1-2H3;1H", "smiles": "Cl.NC1=CC=C(C=C1C)C=2C=CC=CC2C"}, {"compound_id": 2320025, "pref_name": "ARRY-797", "inchikey": "IFGWYHGYNVGVRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,29)", "smiles": "CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NCCN(C)C)cc21"}, {"compound_id": 3439072, "pref_name": "N-(4-CYANO-PHENYL)-4,7-ETHANO-3AH,7AH-CIS-3A,4,7,7ATETRAHYDRO-ISOINDOLIN-1,3-DIONE", "inchikey": "BRDPNLKTJYXCLI-VWSDQGQDSA-N", "inchi": "InChI=1S/C17H14N2O2/c18-9-10-1-7-13(8-2-10)19-16(20)14-11-3-4-12(6-5-11)15(14)17(19)21/h1-4,7-8,11-12,14-15H,5-6H2/t11?,12?,14-,15+", "smiles": "O=C1[C@@H]2C3CCC(C=C3)[C@@H]2C(=O)N1c4ccc(cc4)C#N"}, {"compound_id": 3452363, "pref_name": "4-(4-METHOXYBENZYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "VXZCGCGMEXUOQK-ODLFYWEKSA-N", "inchi": "InChI=1S/C18H13NO3/c1-22-13-8-6-12(7-9-13)11-19-16-10-17(20)18(21)15-5-3-2-4-14(15)16/h2-11H,1H3/b19-11-", "smiles": "COc1ccc(\\C=N/C2=CC(=O)C(=O)c3ccccc23)cc1"}, {"compound_id": 3436720, "pref_name": "2-N-ETHOXYPHTHALIMIDO-3-(4-METHOXYBENZYLIDENE)-6,6-DIPHENYL-3,3A-DIHYDRO-2H-IMIDAZO[2,1-B]PYRAZOLO[3,4-D][1,3]THIAZOL-7(6H)-ONE", "inchikey": "KWIFHISBAAIBCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H27N5O5S/c1-44-25-18-16-22(17-19-25)28-29-30(37-38(28)20-21-45-40-31(41)26-14-8-9-15-27(26)32(40)42)39-33(43)35(36-34(39)46-29,23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-19,28-29H,20-21H2,1H3", "smiles": "COc1ccc(cc1)C2C3SC4=NC(C(=O)N4C3=NN2CCON5C(=O)c6ccccc6C5=O)(c7ccccc7)c8ccccc8"}, {"compound_id": 3440390, "pref_name": "(Z)-HEX-3-EN-1-YL ACETATE", "inchikey": "NPFVOOAXDOBMCE-PLNGDYQASA-N", "inchi": "InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-", "smiles": "CC\\C=C/CCOC(=O)C"}, {"compound_id": 3443211, "pref_name": "(E)-1-(4-METHOXY-3-NITROPHENYL)-3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "PXCLZNVMYVTSGW-FNORWQNLSA-N", "inchi": "InChI=1S/C19H19NO7/c1-24-16-8-6-13(11-14(16)20(22)23)15(21)7-5-12-9-17(25-2)19(27-4)18(10-12)26-3/h5-11H,1-4H3/b7-5+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc(OC)c(c2)[N+](=O)[O-])cc(OC)c1OC"}, {"compound_id": 3205791, "pref_name": "2-CHLORO-N,N-DIETHYL-3-OXOBUTYRAMIDE", "inchikey": "SEWWCLPPLUYJOT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14ClNO2/c1-4-10(5-2)8(12)7(9)6(3)11/h7H,4-5H2,1-3H3", "smiles": "O=C(N(CC)CC)C(Cl)C(=O)C"}, {"compound_id": 3209075, "pref_name": "O-(PROPYLTHIO)BENZENESULPHONYL CHLORIDE", "inchikey": "BYFHFTOAZIAVNY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11ClO2S2/c1-2-7-13-8-5-3-4-6-9(8)14(10,11)12/h3-6H,2,7H2,1H3", "smiles": "O=S(=O)(Cl)C=1C=CC=CC1SCCC"}, {"compound_id": 3240305, "pref_name": "DISULFIDE, BIS(2,5-DIMETHYLPHENYL)", "inchikey": "LUGHQYFCYGQCLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-5-7-13(3)15(9-11)17-18-16-10-12(2)6-8-14(16)4/h5-10H,1-4H3", "smiles": "Cc1cc(SSc2c(C)ccc(C)c2)c(C)cc1"}, {"compound_id": 3206156, "pref_name": "2-BENZYLTHIOBENZIMIDAZOLE", "inchikey": "IJINDUSMSVDESS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2S/c1-2-6-11(7-3-1)10-17-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)", "smiles": "C1=CC=C(C=C1)CSC2=NC3=CC=CC=C3N2"}, {"compound_id": 3261746, "pref_name": "2,4,10-TRIOXA-7-AZAUNDECAN-11-OIC ACID, 7-[5-(ACETYLAMINO)-4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-2-METHOXYPHENYL]-3-OXO-, METHYL ESTER", "inchikey": "CVESYTJURSOGNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25BrN6O12/c1-13(31)25-16-11-18(28(5-7-41-22(32)39-3)6-8-42-23(33)40-4)20(38-2)12-17(16)26-27-21-15(24)9-14(29(34)35)10-19(21)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)/b27-26+", "smiles": "COC(=O)OCCN(CCOC(=O)OC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3206071, "pref_name": "2-AMINOOXAZOL-5(4H)-ONE", "inchikey": "JZJGGWZIRGGIDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2O2/c4-3-5-1-2(6)7-3/h1H2,(H2,4,5)", "smiles": "NC1=NCC(=O)O1"}, {"compound_id": 3457269, "pref_name": "4-(3-BROMOPHENYL)-3-CHLORO-1-(5-((2-(4-METHOXYBENZOYL)-4-METHYLPHENOXY)METHYL)-1,3,4-OXADIAZOL-2-YL)AZETIDIN-2-ONE", "inchikey": "NYWDKZXYLQRHES-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21BrClN3O5/c1-15-6-11-21(20(12-15)25(33)16-7-9-19(35-2)10-8-16)36-14-22-30-31-27(37-22)32-24(23(29)26(32)34)17-4-3-5-18(28)13-17/h3-13,23-24H,14H2,1-2H3", "smiles": "COc1ccc(cc1)C(=O)c2cc(C)ccc2OCc3oc(nn3)N4C(C(Cl)C4=O)c5cccc(Br)c5"}, {"compound_id": 3198199, "pref_name": "2,4-DICHLORO-6-ISOPROPOXY-1,3,5-TRIAZINE", "inchikey": "PFMRZZXGXJJZHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7Cl2N3O/c1-3(2)12-6-10-4(7)9-5(8)11-6/h3H,1-2H3", "smiles": "CC(C)Oc1nc(Cl)nc(Cl)n1"}, {"compound_id": 2320152, "pref_name": "PRAMOXINE HYDROCHLORIDE", "inchikey": "SYCBXBCPLUFJID-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3.ClH/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18;/h5-8H,2-4,9-15H2,1H3;1H", "smiles": "CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl"}, {"compound_id": 3445495, "pref_name": "1-(4-CHLOROPHENOXY)-3-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)PROPAN-2-OL", "inchikey": "VUQSOCFRCONHII-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27ClF3NO3/c1-31(17-22(32)18-33-23-13-9-21(27)10-14-23)16-15-25(19-5-3-2-4-6-19)34-24-11-7-20(8-12-24)26(28,29)30/h2-14,22,25,32H,15-18H2,1H3", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)CC(O)COc3ccc(Cl)cc3"}, {"compound_id": 3200930, "pref_name": "3-(PYRIDINIUM-1-YL)PROPANE-1-SULFONATE", "inchikey": "REEBJQTUIJTGAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2", "smiles": "[O-]S(=O)(=O)CCC[n+]1ccccc1"}, {"compound_id": 3251812, "pref_name": "C15 ALCOHOL, 3 EO, 6 PO", "inchikey": "ITAZQHVYAGOXPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H80O10/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-43-28-34(2)45-30-36(4)47-32-38(6)49-33-39(7)48-31-37(5)46-29-35(3)44-27-26-42-25-24-41-23-21-40/h34-40H,8-33H2,1-7H3", "smiles": "CCCCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 3458025, "pref_name": "7-(6-METHYL-2H-BENZO[E][1,3]OXAZIN-3(4H)-YL)-2-PHENYLCHROMAN-4-ONE", "inchikey": "DEPNNMIZJXIGNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19NO3/c1-16-6-5-9-18-14-25(15-27-24(16)18)19-10-11-20-21(26)13-22(28-23(20)12-19)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3", "smiles": "Cc1cccc2CN(COc12)c3ccc4C(=O)C=C(Oc4c3)c5ccccc5"}, {"compound_id": 3444974, "pref_name": "6-(4-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)BUTYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "GIUCMDVUSWHBMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O3S2/c1-27-17-7-3-2-6-16(17)23-12-10-22(11-13-23)8-4-5-9-24-20(25)18-19(21(24)26)29-15-14-28-18/h2-3,6-7H,4-5,8-15H2,1H3", "smiles": "COc1ccccc1N2CCN(CCCCN3C(=O)C4=C(SCCS4)C3=O)CC2"}, {"compound_id": 3199930, "pref_name": "2-BROMO-4,6-DIMETHYLANILINE", "inchikey": "YOSJCQJJIHEUKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10BrN/c1-5-3-6(2)8(10)7(9)4-5/h3-4H,10H2,1-2H3", "smiles": "Cc1cc(Br)c(N)c(C)c1"}, {"compound_id": 3238925, "pref_name": "3-CHLORO-4-(4-CHLOROPHENOXY)ANILINE", "inchikey": "OQOCWFFSZSSEDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7H,15H2", "smiles": "Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1"}, {"compound_id": 3440222, "pref_name": "1-METHYL-5-(PHENYLTHIO)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE O-(2-CHLOROTHIAZOL-5-YL)METHYL OXIME", "inchikey": "WMCSRKXUQXGXMI-GZIVZEMBSA-N", "inchi": "InChI=1S/C16H12ClF3N4OS2/c1-24-14(26-10-5-3-2-4-6-10)12(13(23-24)16(18,19)20)8-22-25-9-11-7-21-15(17)27-11/h2-8H,9H2,1H3/b22-8+", "smiles": "Cn1nc(c(\\C=N\\OCc2cnc(Cl)s2)c1Sc3ccccc3)C(F)(F)F"}, {"compound_id": 3435922, "pref_name": "3-PHENOXYMETHYL-6-(1-NAPHTHYLMETHYL)[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "OXULABWURKCHNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4OS/c1-2-10-17(11-3-1)26-14-19-22-23-21-25(19)24-20(27-21)13-16-9-6-8-15-7-4-5-12-18(15)16/h1-12H,13-14H2", "smiles": "C(Oc1ccccc1)c2nnc3sc(Cc4cccc5ccccc45)nn23"}, {"compound_id": 2123169, "pref_name": "BENZTHIAZIDE", "inchikey": "NDTSRXAMMQDVSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O"}, {"compound_id": 2128444, "pref_name": "TEZAMPANEL", "inchikey": "ZXFRFPSZAKNPQQ-YTWAJWBKSA-N", "inchi": "InChI=1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9+,10-,11+/m1/s1", "smiles": "O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1"}, {"compound_id": 3457857, "pref_name": "(S,E)-2-AMINO-N-(5-(3-(FURAN-2-YL)ACRYLAMIDO)-2-HYDROXYPHENYL)-3-METHYLBUTANAMIDE HYDROCHLORIDE", "inchikey": "TUWFAEAQZFVPFI-GYSAHMERSA-N", "inchi": "InChI=1S/C18H21N3O4.ClH/c1-11(2)17(19)18(24)21-14-10-12(5-7-15(14)22)20-16(23)8-6-13-4-3-9-25-13;/h3-11,17,22H,19H2,1-2H3,(H,20,23)(H,21,24);1H/b8-6+;/t17-;/m0./s1", "smiles": "Cl.CC(C)[C@H](N)C(=O)Nc1cc(NC(=O)\\C=C\\c2occc2)ccc1O"}, {"compound_id": 3234639, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 2-BUTOXYETHYL ESTER", "inchikey": "LBUOSVPOVIEPLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2/h12-13H,3-11,14-23H2,1-2H3/b13-12-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OCCOCCCC"}, {"compound_id": 3224582, "pref_name": "N2-[(PHENYLMETHOXY)CARBONYL]-L-LYSINE", "inchikey": "OJTJKAUNOLVMDX-LBPRGKRZSA-N", "inchi": "InChI=1/C14H20N2O4/c15-9-5-4-8-12(13(17)18)16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCCCN"}, {"compound_id": 3249375, "pref_name": "1-CHLOROOCTANE", "inchikey": "CNDHHGUSRIZDSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3", "smiles": "CCCCCCCCCl"}, {"compound_id": 3242210, "pref_name": "TP_3169", "inchikey": "BCZXDEBYEBQJCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HF15O/c8-1(5(14,15)16,6(17,18)19)4(13,23)2(9,10)3(11,12)7(20,21)22/h23H", "smiles": "OC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3217078, "pref_name": "TERT-PENTYL 2,2-DIMETHYLPEROXYBUTYRATE", "inchikey": "BHOJYRVNQUQMDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O3/c1-7-10(3,4)9(12)13-14-11(5,6)8-2/h7-8H2,1-6H3", "smiles": "CCC(C)(C)OOC(=O)C(C)(C)CC"}, {"compound_id": 3433704, "pref_name": "2-METHOXY-BENZOIC ACID N'-TERT-BUTYL-N'-(2-METHOXY-BENZOYL)-HYDRAZIDE", "inchikey": "VGRBKUJHVSAPBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O4/c1-20(2,3)22(19(24)15-11-7-9-13-17(15)26-5)21-18(23)14-10-6-8-12-16(14)25-4/h6-13H,1-5H3,(H,21,23)", "smiles": "COc1ccccc1C(=O)NN(C(=O)c2ccccc2OC)C(C)(C)C"}, {"compound_id": 3455998, "pref_name": "2-(ETHYLTHIO)ETHYL DIMETHYLCARBAMATE", "inchikey": "GEAAEVVHQZAGMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO2S/c1-4-11-6-5-10-7(9)8(2)3/h4-6H2,1-3H3", "smiles": "CCSCCOC(=O)N(C)C"}, {"compound_id": 3436439, "pref_name": "1,4-BIS[5-(N,N-DIETHYLCARBAMOYL)-THIO-4-(P-TOLYL)-1,2,4-TRIAZOL-3-YL]-BUTANE", "inchikey": "ULXQBBYKPSETDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H42N8O2S2/c1-7-37(8-2)31(41)43-29-35-33-27(39(29)25-19-15-23(5)16-20-25)13-11-12-14-28-34-36-30(44-32(42)38(9-3)10-4)40(28)26-21-17-24(6)18-22-26/h15-22H,7-14H2,1-6H3", "smiles": "CCN(CC)C(=O)Sc1nnc(CCCCc2nnc(SC(=O)N(CC)CC)n2c3ccc(C)cc3)n1c4ccc(C)cc4"}, {"compound_id": 3240680, "pref_name": "4,4'-THIOBIS(6-TERT-BUTYL-2,3-XYLENOL)", "inchikey": "RLBFJDVQZTVRMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34O2S/c1-13-15(3)21(25)17(23(5,6)7)11-19(13)27-20-12-18(24(8,9)10)22(26)16(4)14(20)2/h11-12,25-26H,1-10H3", "smiles": "Cc1c(Sc2c(C)c(C)c(O)c(c2)C(C)(C)C)cc(c(O)c1C)C(C)(C)C"}, {"compound_id": 3215376, "pref_name": "TRIBROMO-BISPHENYL-MALEINIMIDE", "inchikey": "ONEIBTGSNPDDSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Br3NO2/c11-5-3-6(12)10(7(13)4-5)14-8(15)1-2-9(14)16/h1-4H", "smiles": "BrC1=CC(Br)=C(N2C(=O)C=CC2=O)C(Br)=C1"}, {"compound_id": 3195609, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2-(4-CHLOROPHENOXY)-4-HYDROXY-", "inchikey": "NLVZWCVHFAZLLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12ClNO4/c21-10-5-7-11(8-6-10)26-15-9-14(23)16-17(18(15)22)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1Oc1ccc(Cl)cc1"}, {"compound_id": 3236318, "pref_name": "4-(1,2-DIPHENYL-1-BUTEN-1-YL)PHENOL", "inchikey": "YJVFSITVRZYTHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20O/c1-2-21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)19-13-15-20(23)16-14-19/h3-16,23H,2H2,1H3", "smiles": "CCC(=C(c1ccccc1)c1ccc(O)cc1)c1ccccc1"}, {"compound_id": 3218922, "pref_name": "7-[(4-O-\u00df-D-GLUCOPYRANOSYL-\u00df-D-GLUCOPYRANOSYL)OXY]-4-METHYL-2H-1-BENZOPYRAN-2-ONE", "inchikey": "PRTGXBPFDYMIJH-MKQZUAMYSA-N", "inchi": "InChI=1/C22H28O13/c1-8-4-14(25)32-11-5-9(2-3-10(8)11)31-21-19(30)17(28)20(13(7-24)34-21)35-22-18(29)16(27)15(26)12(6-23)33-22/h2-5,12-13,15-24,26-30H,6-7H2,1H3", "smiles": "O=C1OC=2C=C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=CC2C(=C1)C"}, {"compound_id": 3201945, "pref_name": "2-BUTEN-1-ONE, 1-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-, (2E)-", "inchikey": "CRIGTVCBMUKRSL-FNORWQNLSA-N", "inchi": "InChI=1/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+", "smiles": "CC=CC(=O)C1C(C)=CCCC1(C)C"}, {"compound_id": 3225790, "pref_name": "5-((3-CARBOXY-4-HYDROXY-5-TOLYL)(3-CARBOXY-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)METHYL)-3-METHYL-SALICYLIC ACID, SODIUM SALT", "inchikey": "ZDBJKKOCDJJYFL-UHFFFAOYSA-K", "inchi": "InChI=1S/C25H20O9.3Na/c1-10-4-13(7-16(20(10)26)23(29)30)19(14-5-11(2)21(27)17(8-14)24(31)32)15-6-12(3)22(28)18(9-15)25(33)34;;;/h4-9,26-27H,1-3H3,(H,29,30)(H,31,32)(H,33,34);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].CC1=CC(=CC(C(O)=O)=C1[O-])C(C1=CC(C([O-])=O)=C([O-])C(C)=C1)=C1/C=C(C)C(=O)C(=C1)C(O)=O"}, {"compound_id": 3433735, "pref_name": "(E)-HEPT-2-EN-1-OL", "inchikey": "ASFYPVGAALGVNR-AATRIKPKSA-N", "inchi": "InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h5-6,8H,2-4,7H2,1H3/b6-5+", "smiles": "CCCC\\C=C\\CO"}, {"compound_id": 3429626, "pref_name": "(2R,3R,4S,5R)-2-(6-(4-(TRIFLUOROMETHYL)BENZYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "SGEXQCXUFHPEJQ-LSCFUAHRSA-N", "inchi": "InChI=1S/C18H18F3N5O4/c19-18(20,21)10-3-1-9(2-4-10)5-22-15-12-16(24-7-23-15)26(8-25-12)17-14(29)13(28)11(6-27)30-17/h1-4,7-8,11,13-14,17,27-29H,5-6H2,(H,22,23,24)/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(cc4)C(F)(F)F)ncnc23"}, {"compound_id": 3250779, "pref_name": "SODIUM 3-(METHYL(3-(((TRIDECAFLUOROHEXYL)SULPHONYL)AMINO)PROPYL)AMINO)PROPANESULPHONATE", "inchikey": "IPXGZIINYLGNBN-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H17F13N2O5S2/c1-28(6-3-7-34(29,30)31)5-2-4-27-35(32,33)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h27H,2-7H2,1H3,(H,29,30,31)", "smiles": "[Na+].[H]N(CCCN(C)CCCS([O-])(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3219754, "pref_name": "N-[(1,1-DIMETHYLETHOXY)CARBONYL]-3-[(1,1-DIMETHYLETHYL)DITHIO]-L-ALANINE", "inchikey": "PPQRALRLGBAWHD-QMMMGPOBSA-N", "inchi": "InChI=1/C12H23NO4S2/c1-11(2,3)17-10(16)13-8(9(14)15)7-18-19-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CSSC(C)(C)C"}, {"compound_id": 3446482, "pref_name": "2-(3,5-DIFLUORO-3'-METHOXYBIPHENYL-4-YLAMINO)-5-ETHYLNICOTINIC ACID", "inchikey": "CKYAQBHJTNSQAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18F2N2O3/c1-3-12-7-16(21(26)27)20(24-11-12)25-19-17(22)9-14(10-18(19)23)13-5-4-6-15(8-13)28-2/h4-11H,3H2,1-2H3,(H,24,25)(H,26,27)", "smiles": "CCc1cnc(Nc2c(F)cc(cc2F)c3cccc(OC)c3)c(c1)C(=O)O"}, {"compound_id": 2127808, "pref_name": "PHA-793887", "inchikey": "HUXYBQXJVXOMKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)", "smiles": "CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C"}, {"compound_id": 3251369, "pref_name": "AURIO(3+) TERT-HEXADECANETHIOLATE", "inchikey": "OSEPPHZTQZKYGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34S/c1-15(2,3)13-11-9-7-6-8-10-12-14-16(4,5)17/h17H,6-14H2,1-5H3", "smiles": "[Au+3].CC(C)(C)CCCCCCCCCC(C)(C)[S-].CC(C)(C)CCCCCCCCCC(C)(C)[S-].CC(C)(C)CCCCCCCCCC(C)(C)[S-]"}, {"compound_id": 3255523, "pref_name": "HEX-3-ENYL HEXANOATE", "inchikey": "RGACQXBDYBCJCY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3", "smiles": "CCC=CCCOC(=O)CCCCC"}, {"compound_id": 3239849, "pref_name": "5-{[4-(4-FLUOROPHENYL)PIPERIDIN-3-YL]METHOXY}-2-METHOXYPHENOL", "inchikey": "HEJVUVGUVCOISV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FNO3/c1-23-19-7-6-16(10-18(19)22)24-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21-22H,8-9,11-12H2,1H3", "smiles": "COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O"}, {"compound_id": 3460089, "pref_name": "N-(3-HYDROXYPHENYL)-2-(2-METHYL-1H-IMIDAZOL-1-YL)ACETAMIDE", "inchikey": "WXYHYPAJYOTCTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O2/c1-9-13-5-6-15(9)8-12(17)14-10-3-2-4-11(16)7-10/h2-7,16H,8H2,1H3,(H,14,17)", "smiles": "Cc1nccn1CC(=O)Nc2cccc(O)c2"}, {"compound_id": 3221079, "pref_name": "XIMOPROFEN", "inchikey": "IQPPOXSMSDPZKU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18)", "smiles": "O=C(O)C(C1=CC=C(C=C1)C2CC(=NO)CCC2)C"}, {"compound_id": 3258646, "pref_name": "BENZYL ACRYLATE", "inchikey": "GCTPMLUUWLLESL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h2-7H,1,8H2", "smiles": "C=CC(=O)OCc1ccccc1"}, {"compound_id": 3223250, "pref_name": "6-(7-CHLORO-1,8-NAPHTHYRIDIN-2-YL)-2,3,6,7-TETRAHYDRO-7-HYDROXY-5H-1,4-DITHIINO[2,3-C]PYRROL-5-ONE", "inchikey": "HLFLVOTUGOGGMC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10ClN3O2S2/c15-8-3-1-7-2-4-9(17-12(7)16-8)18-13(19)10-11(14(18)20)22-6-5-21-10/h1-4,13,19H,5-6H2", "smiles": "O=C1C=2SCCSC2C(O)N1C=3N=C4N=C(Cl)C=CC4=CC3"}, {"compound_id": 3240307, "pref_name": "THIOLS, C10-20, .GAMMA.-.OMEGA.-PERFLUORO  (PERFLUOROALKYL(C8-18)ETHYL MERCAPTAN)", "inchikey": "ROKKEEDUUQVHFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7F15S/c11-4(12,1-2-26)7(17,18)5(13,14)3-6(15,16)8(19,20)9(21,22)10(23,24)25/h26H,1-3H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)CCS"}, {"compound_id": 3227282, "pref_name": "METHYL 2-BROMOPROPIONATE", "inchikey": "ACEONLNNWKIPTM-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3", "smiles": "O=C(OC)C(Br)C"}, {"compound_id": 3193281, "pref_name": "2-HYDROXY-11H-BENZO(A)CARBAZOLE-3-CARBOXYLIC ACID", "inchikey": "ONMDNQFBIVCMAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11NO3/c19-15-8-12-9(7-13(15)17(20)21)5-6-11-10-3-1-2-4-14(10)18-16(11)12/h1-8,18-19H,(H,20,21)", "smiles": "OC(=O)c1cc2ccc3c([nH]c4c3cccc4)c2cc1O"}, {"compound_id": 3252966, "pref_name": "7-BROMO-5-METHYL-8-QUINOLYL 2-FUROATE", "inchikey": "RYGDMVPOAPOXHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10BrNO3/c1-9-8-11(16)14(13-10(9)4-2-6-17-13)20-15(18)12-5-3-7-19-12/h2-8H,1H3", "smiles": "O=C(OC=1C(Br)=CC(=C2C=CC=NC12)C)C=3OC=CC3"}, {"compound_id": 3204210, "pref_name": "CYCLOHEXANONE 2,4-DINITROPHENYLHYDRAZONE", "inchikey": "QLWXZRVOHCYKKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O4/c17-15(18)10-6-7-11(12(8-10)16(19)20)14-13-9-4-2-1-3-5-9/h6-8,14H,1-5H2", "smiles": "[O-][N+](=O)c1cc(c(NN=C2CCCCC2)cc1)[N+](=O)[O-]"}, {"compound_id": 3454517, "pref_name": "N-(4-BROMOPHENYL)-2-(4-BROMOPHENYLAMINO)-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "FFWRHXDCBBCCJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Br2N2O3S/c1-20(2)11-17(23-15-7-3-13(21)4-8-15)19(18(25)12-20)28(26,27)24-16-9-5-14(22)6-10-16/h3-10,23-24H,11-12H2,1-2H3", "smiles": "CC1(C)CC(=O)C(=C(C1)Nc2ccc(Br)cc2)S(=O)(=O)Nc3ccc(Br)cc3"}, {"compound_id": 3437736, "pref_name": "8-TETRADECYL-BERBERINE CHLORIDE", "inchikey": "RNLHDBARRLQILA-UHFFFAOYSA-M", "inchi": "InChI=1S/C34H46NO4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-28-33-26(17-18-30(36-2)34(33)37-3)21-29-27-23-32-31(38-24-39-32)22-25(27)19-20-35(28)29;/h17-18,21-23H,4-16,19-20,24H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCCc1c2c(OC)c(OC)ccc2cc3c4cc5OCOc5cc4CC[n+]13"}, {"compound_id": 3226069, "pref_name": "3,3'-[[4-[(2-CHLORO-4,6-DINITROPHENYL)AZO]NAPHTHYL]IMINO]BISPROPANE-1,2-DIOL", "inchikey": "AIPKWLSKNQFYJL-UHFFFAOYSA-N", "inchi": "InChI=1/C22H22ClN5O8/c23-18-7-13(27(33)34)8-21(28(35)36)22(18)25-24-19-5-6-20(17-4-2-1-3-16(17)19)26(9-14(31)11-29)10-15(32)12-30/h1-8,14-15,29-32H,9-12H2", "smiles": "O=[N+]([O-])C1=CC(Cl)=C(N=NC2=CC=C(C=3C=CC=CC23)N(CC(O)CO)CC(O)CO)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3205399, "pref_name": "FLUAZIFOP (FREE ACID)", "inchikey": "YUVKUEAFAVKILW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)", "smiles": "CC(OC1=CC=C(OC2=NC=C(C=C2)C(F)(F)F)C=C1)C(O)=O"}, {"compound_id": 3459797, "pref_name": "5-(3-CHLOROPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "MKGYIQOSSZOJAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O3/c16-12-3-1-2-11(8-12)15-9-14(17-21-15)10-4-6-13(7-5-10)18(19)20/h1-8,15H,9H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NOC(C2)c3cccc(Cl)c3"}, {"compound_id": 3222646, "pref_name": "2-ETHYLHEXYL NONYL SEBACATE", "inchikey": "NWWSFSWXVYZYQB-UHFFFAOYSA-N", "inchi": "InChI=1/C27H52O4/c1-4-7-9-10-13-16-19-23-30-26(28)21-17-14-11-12-15-18-22-27(29)31-24-25(6-3)20-8-5-2/h25H,4-24H2,1-3H3", "smiles": "O=C(OCCCCCCCCC)CCCCCCCCC(=O)OCC(CC)CCCC"}, {"compound_id": 3261368, "pref_name": "BUTYL 3-METHYL-3-PHENYLOXIRANE-2-CARBOXYLATE", "inchikey": "AWOJEIWMCLENLY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O3/c1-3-4-10-16-13(15)12-14(2,17-12)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3", "smiles": "O=C(OCCCC)C1OC1(C=2C=CC=CC2)C"}, {"compound_id": 3436908, "pref_name": "2-PHENYL-1-(2-PHENYL-2-(2-PHENYLHYDRAZONO)ETHYL)-1H-IMIDAZOLE", "inchikey": "IKBBOGBGCXNPBS-ROMGYVFFSA-N", "inchi": "InChI=1S/C23H20N4/c1-4-10-19(11-5-1)22(26-25-21-14-8-3-9-15-21)18-27-17-16-24-23(27)20-12-6-2-7-13-20/h1-17,25H,18H2/b26-22-", "smiles": "C(\\C(=N\\Nc1ccccc1)\\c2ccccc2)n3ccnc3c4ccccc4"}, {"compound_id": 3440490, "pref_name": "4-METHOXY-CINNAMANILIDE", "inchikey": "XICCSKWKPWAILC-FMIVXFBMSA-N", "inchi": "InChI=1S/C16H15NO2/c1-19-15-10-7-13(8-11-15)9-12-16(18)17-14-5-3-2-4-6-14/h2-12H,1H3,(H,17,18)/b12-9+", "smiles": "COc1ccc(\\C=C\\C(=O)Nc2ccccc2)cc1"}, {"compound_id": 3242956, "pref_name": "M-TOLYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "ZDHKVKPEDSPOQO-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12N2O4S/c1-11-4-2-5-12(10-11)23-24(21,22)16-7-3-6-14-13(16)8-9-15(19-18)17(14)20/h2-10H,1H3", "smiles": "[N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OC3=CC=CC(=C3)C)C1=O"}, {"compound_id": 3239939, "pref_name": "(Z)-3-HEXENYL OCT-2-YNOATE", "inchikey": "ANJQMBWSXVCLTG-VURMDHGXSA-N", "inchi": "InChI=1/C14H22O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9,11,13H2,1-2H3", "smiles": "O=C(C#CCCCCC)OCCC=CCC"}, {"compound_id": 3259807, "pref_name": "METHYL 4-PHENYLBUTYRATE", "inchikey": "YRYZGVBKMWFWGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3", "smiles": "COC(=O)CCCc1ccccc1"}, {"compound_id": 3254332, "pref_name": "SH-OLIGOPEPTIDE-74", "inchikey": "GNOVCDMBTHSXBH-BPXGDYAESA-N", "inchi": 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"CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O"}, {"compound_id": 2324171, "pref_name": "NAQUOTINIB", "inchikey": "QKDCLUARMDUUKN-XMMPIXPASA-N", "inchi": "InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1", "smiles": "C=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1"}, {"compound_id": 3451187, "pref_name": "5-FLUORO-2-HYDROXYBENZALDEHYDE-D-GLYCINE", "inchikey": "COLNMVWFDXTOEB-NYYWCZLTSA-N", "inchi": "InChI=1S/C9H8FNO3/c10-7-1-2-8(12)6(3-7)4-11-5-9(13)14/h1-4,12H,5H2,(H,13,14)/b11-4+", "smiles": "OC(=O)C\\N=C\\c1cc(F)ccc1O"}, {"compound_id": 3249744, "pref_name": "BENZOXAZOLE, 2-METHYL-5-PHENYL-", "inchikey": "CHZDPBVCBBQQRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3", "smiles": "Cc1nc2c(o1)ccc(c2)c1ccccc1"}, {"compound_id": 3239236, "pref_name": "3-[1-[7-[(HEXADECYLSULPHONYL)AMINO]-1H-INDOL-3-YL]-3-OXO-1H,3H-NAPHTHO[1,8-CD]PYRAN-1-YL]-1H-INDOLE-7-CARBOXYLIC ACID", "inchikey": "CDSNHGGKFVLHSW-UHFFFAOYSA-N", "inchi": "InChI=1/C45H51N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-55(52,53)48-39-27-19-23-33-38(30-47-42(33)39)45(37-29-46-41-32(37)22-18-25-35(41)43(49)50)36-26-17-21-31-20-16-24-34(40(31)36)44(51)54-45/h16-27,29-30,46-48H,2-15,28H2,1H3,(H,49,50)", "smiles": "O=C(O)C1=CC=CC=2C(=CNC12)C3(OC(=O)C=4C=CC=C5C=CC=C3C54)C6=CNC=7C(=CC=CC67)NS(=O)(=O)CCCCCCCCCCCCCCCC"}, {"compound_id": 3260888, "pref_name": "C2 ALKYLAMINO[ETHYL] SULFOSUCCINATE", "inchikey": "WPQLOXPGUPWNDM-UHFFFAOYSA-N", "inchi": 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"2-(4-CHLOROPHENYL)-3-(((3-(PYRIDIN-4-YL)-1-(P-TOLYL)-1HPYRAZOL-4-YL)METHYLENE)AMINO)-QUINAZOLIN-4(3H)-ONE", "inchikey": "OBHHHJDHNJGMQP-DPNNOFEESA-N", "inchi": "InChI=1S/C30H21ClN6O/c1-20-6-12-25(13-7-20)36-19-23(28(35-36)21-14-16-32-17-15-21)18-33-37-29(22-8-10-24(31)11-9-22)34-27-5-3-2-4-26(27)30(37)38/h2-19H,1H3/b33-18+", "smiles": "Cc1ccc(cc1)n2cc(\\C=N\\N3C(=O)c4ccccc4N=C3c5ccc(Cl)cc5)c(n2)c6ccncc6"}, {"compound_id": 3449461, "pref_name": "4-[HYDROXY(4-METHOXYPHENYL)METHYL]-3-METHYLFUROXAN", "inchikey": "BUWLLWFNWMQUMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O4/c1-7-10(12-17-13(7)15)11(14)8-3-5-9(16-2)6-4-8/h3-6,11,14H,1-2H3", "smiles": "COc1ccc(cc1)C(O)c2no[n+]([O-])c2C"}, {"compound_id": 3250685, "pref_name": "TETRAKIS(2-ETHYLHEXYL) BENZENE-1,2,4,5-TETRACARBOXYLATE", "inchikey": "GNCDUZFXTFAOBE-UHFFFAOYSA-N", "inchi": "InChI=1/C42H70O8/c1-9-17-21-31(13-5)27-47-39(43)35-25-37(41(45)49-29-33(15-7)23-19-11-3)38(42(46)50-30-34(16-8)24-20-12-4)26-36(35)40(44)48-28-32(14-6)22-18-10-2/h25-26,31-34H,9-24,27-30H2,1-8H3", "smiles": "O=C(OCC(CC)CCCC)C=1C=C(C(=O)OCC(CC)CCCC)C(=CC1C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC"}, {"compound_id": 3223431, "pref_name": "PROSULFALIN", "inchikey": "LKVOXDJKFRBRQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N4O6S2/c1-5-7-16(8-6-2)14-12(17(19)20)9-11(10-13(14)18(21)22)26(23,24)15-25(3)4/h9-10H,5-8H2,1-4H3", "smiles": "CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)[S](=O)(=O)N=[S](C)C)[N+]([O-])=O"}, {"compound_id": 3199916, "pref_name": "HEPT-4-EN-2-YL 2-HYDROXYBENZOATE", "inchikey": "AWFJMMINHWORIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O3/c1-3-4-5-8-11(2)17-14(16)12-9-6-7-10-13(12)15/h4-7,9-11,15H,3,8H2,1-2H3", "smiles": "CCC=CCC(C)OC(=O)c1ccccc1O"}, {"compound_id": 3456650, "pref_name": "(E/Z)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(1-METHYL-1H-PYRAZOL-5-YL)METHANONE O-METHYL OXIME", "inchikey": "TVDOUYGXDGCBNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O2/c1-15-9-10-16(2)20(13-15)26-14-17-7-5-6-8-18(17)21(23-25-4)19-11-12-22-24(19)3/h5-13H,14H2,1-4H3", "smiles": "CO\\N=C(/c1ccccc1COc2cc(C)ccc2C)\\c3ccnn3C"}, {"compound_id": 3226510, "pref_name": "6,7-DIHYDROXY-4-(3,4,5-TRIMETHOXYPHENYL)-3A,4,9,9A-TETRAHYDRO-1H-BENZO[F][2]BENZOFURAN-3-ONE", "inchikey": "RINWQCSDWSZGDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O7/c1-25-16-6-11(7-17(26-2)20(16)27-3)18-13-8-15(23)14(22)5-10(13)4-12-9-28-21(24)19(12)18/h5-8,12,18-19,22-23H,4,9H2,1-3H3", "smiles": "COc1cc(cc(c1OC)OC)C1c2cc(c(cc2CC2COC(=O)C12)O)O"}, {"compound_id": 3200962, "pref_name": "METRAZIFONE", "inchikey": "FBZHCUQUPMUOCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5O/c1-23(2)16-10-6-14(7-11-16)18-19(22-25(5)20(26)21-18)15-8-12-17(13-9-15)24(3)4/h6-13H,1-5H3", "smiles": "CN(C)c1ccc(cc1)C2=NN(C)C(=O)N=C2c3ccc(cc3)N(C)C"}, {"compound_id": 3206111, "pref_name": "CYCLODODECA-4,8-DIEN-1-YL ACETATE", "inchikey": "SNNVDGLEOWNXND-NIOMPZRHSA-N", "inchi": "InChI=1/C14H22O2/c1-13(15)16-14-11-9-7-5-3-2-4-6-8-10-12-14/h3,5-6,8,14H,2,4,7,9-12H2,1H3", "smiles": "O=C(OC1CCC=CCCC=CCCC1)C"}, {"compound_id": 3445381, "pref_name": "4-(FURAN-2-YL)-N-(4-METHOXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "RSHLYNCDLRMJHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3S/c1-10-14(15(20-17(24)18-10)13-4-3-9-23-13)16(21)19-11-5-7-12(22-2)8-6-11/h3-9,15H,1-2H3,(H,19,21)(H2,18,20,24)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c3occc3)cc1"}, {"compound_id": 3122988, "pref_name": "LY-3475070", "inchikey": "WHRUIISQCORGKK-KOLCDFICSA-N", "inchi": "InChI=1S/C15H18N4O2/c1-7(2)9-4-11(9)10-5-13(19-18-8(10)3)12-6-16-15(21)17-14(12)20/h5-7,9,11H,4H2,1-3H3,(H2,16,17,20,21)/t9-,11+/m1/s1", "smiles": "Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C(C)C"}, {"compound_id": 3235107, "pref_name": "M-TOLUOHYDRAZIDE", "inchikey": "XFNNAMBYJSQXKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-6-3-2-4-7(5-6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)", "smiles": "Cc1cc(ccc1)C(=O)NN"}, {"compound_id": 3221242, "pref_name": "2-METHYL-7-(1-METHYLPROPYL)NAPHTHALENE", "inchikey": "JQBSVVWCUAFQOU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18/c1-4-12(3)14-8-7-13-6-5-11(2)9-15(13)10-14/h5-10,12H,4H2,1-3H3", "smiles": "C=1C=C(C=C2C=C(C=CC12)C(C)CC)C"}, {"compound_id": 3201210, "pref_name": "1,2,3,4,6-PENTACHLORODIBENZOFURAN", "inchikey": "LIQJBAPSLUZUTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-5-3-1-2-4-6-7(14)8(15)9(16)10(17)12(6)18-11(4)5/h1-3H", "smiles": "ClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=CC=C1"}, {"compound_id": 3206900, "pref_name": "3-PHENYL-N-(N-((PHENYLMETHOXY)CARBONYL)-L-ISOLEUCYL)-L-ALANINE", "inchikey": "ARWIWKBRNYMFJM-VDGAXYAQSA-N", "inchi": "InChI=1S/C23H28N2O5/c1-3-16(2)20(25-23(29)30-15-18-12-8-5-9-13-18)21(26)24-19(22(27)28)14-17-10-6-4-7-11-17/h4-13,16,19-20H,3,14-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/t16-,19-,20-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O"}, {"compound_id": 3200388, "pref_name": "N-FORMYL-175-L", "inchikey": "CZSDTVOQBXWAHD-MQOGEEGHSA-N", "inchi": "InChI=1S/C42H65NO11/c1-9-26-12-11-13-35(54-37-15-14-34(43-21-44)24(5)50-37)23(4)38(46)33-19-31-29(32(33)20-36(45)52-26)16-22(3)28-17-27(18-30(28)31)53-42-41(48-8)40(49-10-2)39(47-7)25(6)51-42/h16,19,21,23-32,34-35,37,39-42H,9-15,17-18,20H2,1-8H3,(H,43,44)/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35?,37+,39+,40-,41-,42?/m1/s1", "smiles": "O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC2CCC[C@H](CC)OC(=O)C[C@@H]3C(=C[C@@H]4[C@H]3C=C(C)[C@@H]5C[C@H](C[C@H]54)OC6O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]6OC)C(=O)[C@@H]2C"}, {"compound_id": 3232138, "pref_name": "DIETHYL ACETOXYMALONATE", "inchikey": "XZFLUEMBCUUTKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O6/c1-4-13-8(11)7(15-6(3)10)9(12)14-5-2/h7H,4-5H2,1-3H3", "smiles": "CCOC(=O)C(OC(=O)C)C(=O)OCC"}, {"compound_id": 3233985, "pref_name": "METHYL CYCLOHEXANEPROPIONATE", "inchikey": "PPALFHZGSIENQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3", "smiles": "COC(=O)CCC1CCCCC1"}, {"compound_id": 2123570, "pref_name": "DABIGATRAN ETEXILATE", "inchikey": "KSGXQBZTULBEEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)", "smiles": "CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1"}, {"compound_id": 3433499, "pref_name": "(E)-DIPROPYL(3-AMINO-2-CYANO-1-(METHYLTHIO)-3-OXOPROP-1-ENYLAMINO)(PHENYL)METHYLPHOSPHONATE", "inchikey": "RCWZWGGUJAKELA-OBGWFSINSA-N", "inchi": "InChI=1S/C18H26N3O4PS/c1-4-11-24-26(23,25-12-5-2)17(14-9-7-6-8-10-14)21-18(27-3)15(13-19)16(20)22/h6-10,17,21H,4-5,11-12H2,1-3H3,(H2,20,22)/b18-15+", "smiles": "CCCOP(=O)(OCCC)C(N\\C(=C(\\C#N)/C(=O)N)\\SC)c1ccccc1"}, {"compound_id": 3450281, "pref_name": "1-[2-(3-CHLOROBENZYLOXY)-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE", "inchikey": "GNHJMCHVLKBRPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl3N2O/c19-14-3-1-2-13(8-14)11-24-18(10-23-7-6-22-12-23)16-5-4-15(20)9-17(16)21/h1-9,12,18H,10-11H2", "smiles": "Clc1cccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c1"}, {"compound_id": 3448970, "pref_name": "1-(3-BROMO-5-ISOXAZOLYL)METHYL-2-NITROMETHYLENE-IMIDAZOLIDINE", "inchikey": "KZCVCOHHQBONLK-VMPITWQZSA-N", "inchi": "InChI=1S/C8H9BrN4O3/c9-7-3-6(16-11-7)4-12-2-1-10-8(12)5-13(14)15/h3,5,10H,1-2,4H2/b8-5+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2onc(Br)c2"}, {"compound_id": 3228324, "pref_name": "4-CHLORO-1,1-DIMETHOXYBUTANE", "inchikey": "LTLKJYMNUSSFAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13ClO2/c1-8-6(9-2)4-3-5-7/h6H,3-5H2,1-2H3", "smiles": "COC(CCCCl)OC"}, {"compound_id": 3200747, "pref_name": "2,3-DIHYDRO-4-METHYL-1-PHENYL-1H-PHOSPHOLE 1-OXIDE", "inchikey": "YMKWWHFRGALXLE-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H13OP/c1-10-7-8-13(12,9-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3/t13-/m0/s1", "smiles": "CC1=CP(=O)(CC1)c1ccccc1"}, {"compound_id": 3240459, "pref_name": "BENZYL 2-ETHYLHEXYL PHTHALATE", "inchikey": "RVBLXUAPXWEIPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28O4/c1-3-5-11-18(4-2)16-26-22(24)20-14-9-10-15-21(20)23(25)27-17-19-12-7-6-8-13-19/h6-10,12-15,18H,3-5,11,16-17H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2"}, {"compound_id": 3443585, "pref_name": "6-(3-(3-METHOXYPHENYL)-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE", "inchikey": "WKZRDUPEAGDGFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N4O2/c1-27-18-9-5-8-16(12-18)21-25-23-14-26(21)17-10-11-19-20(13-17)28-22(24-19)15-6-3-2-4-7-15/h2-14H,1H3", "smiles": "COc1cccc(c1)c2nncn2c3ccc4nc(oc4c3)c5ccccc5"}, {"compound_id": 3429081, "pref_name": "5,6-DIMETHOXY-2-[3-(4-METHYL-PIPERAZIN-1-YLMETHYL)-PHENOXY]-INDAN-1-ONE ", "inchikey": "UNRGUOAZKUZHRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O4/c1-24-7-9-25(10-8-24)15-16-5-4-6-18(11-16)29-22-13-17-12-20(27-2)21(28-3)14-19(17)23(22)26/h4-6,11-12,14,22H,7-10,13,15H2,1-3H3", "smiles": "COc1cc2CC(Oc3cccc(CN4CCN(C)CC4)c3)C(=O)c2cc1OC"}, {"compound_id": 3223635, "pref_name": "MC-YM", "inchikey": "CZNWJIGJNMVYOS-PQCSFXGESA-N", "inchi": "InChI=1S/C51H69N7O13S/c1-28(25-29(2)41(71-8)27-34-13-11-10-12-14-34)15-20-37-30(3)44(61)55-39(50(67)68)21-22-42(60)58(7)33(6)47(64)52-32(5)46(63)56-40(26-35-16-18-36(59)19-17-35)49(66)57-43(51(69)70)31(4)45(62)54-38(23-24-72-9)48(65)53-37/h10-20,25,29-32,37-41,43,59H,6,21-24,26-27H2,1-5,7-9H3,(H,52,64)(H,53,65)(H,54,62)(H,55,61)(H,56,63)(H,57,66)(H,67,68)(H,69,70)/b20-15+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCSC)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 2128031, "pref_name": "RESINIFERATOXIN", "inchikey": "DSDNAKHZNJAGHN-MXTYGGKSSA-N", "inchi": "InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1", "smiles": "C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2"}, {"compound_id": 3212254, "pref_name": "DIMETHYL DECANEDIOATE", "inchikey": "ALOUNLDAKADEEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3", "smiles": "COC(=O)CCCCCCCCC(=O)OC"}, {"compound_id": 3251792, "pref_name": "2,5-DINITRO-9H-FLUORENE", "inchikey": "XHAHNUAISBGLEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N2O4/c16-14(17)10-4-5-11-9(7-10)6-8-2-1-3-12(13(8)11)15(18)19/h1-5,7H,6H2", "smiles": "[O-][N+](=O)c1cc2c(cc1)c1c(cccc1C2)[N+](=O)[O-]"}, {"compound_id": 3431634, "pref_name": "2-(3,4-DIMETHOXYPHENYL)-1-MORPHOLINOETHANETHIONE ", "inchikey": "FLGFDYWUCULTLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO3S/c1-16-12-4-3-11(9-13(12)17-2)10-14(19)15-5-7-18-8-6-15/h3-4,9H,5-8,10H2,1-2H3", "smiles": "COc1ccc(CC(=S)N2CCOCC2)cc1OC"}, {"compound_id": 3205023, "pref_name": "5-NITROFURFURYL ACETATE", "inchikey": "PCMLAOQXILPCIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO5/c1-5(9)12-4-6-2-3-7(13-6)8(10)11/h2-3H,4H2,1H3", "smiles": "CC(=O)OCc1ccc(o1)[N+](=O)[O-]"}, {"compound_id": 3206898, "pref_name": "2,2'-[[(4-METHYL-1H-BENZOTRIAZOL-1-YL)METHYL]IMINO]BISETHANOL", "inchikey": "ZUHDIDYOAZNPBV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N4O2/c1-10-3-2-4-11-12(10)13-14-16(11)9-15(5-7-17)6-8-18/h2-4,17-18H,5-9H2,1H3", "smiles": "OCCN(CN1N=NC=2C1=CC=CC2C)CCO"}, {"compound_id": 3231553, "pref_name": "1,1,2,2-TETRAFLUORO-2-(1,1,2,2-TETRAFLUOROETHOXY)ETHANE-1-SULFONYL FLUORIDE", "inchikey": "XLXYXEHVIIRCGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HF9O3S/c5-1(6)2(7,8)16-3(9,10)4(11,12)17(13,14)15/h1H", "smiles": "FC(F)C(F)(F)OC(F)(F)C(F)(F)S(F)(=O)=O"}, {"compound_id": 3242127, "pref_name": "METHANE, DICHLORO(METHYLSULFONYL)-", "inchikey": "QMMFBGBMARGVFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4Cl2O2S/c1-7(5,6)2(3)4/h2H,1H3", "smiles": "CS(=O)(=O)C(Cl)Cl"}, {"compound_id": 3242217, "pref_name": "1-[(2,4-DIMETHOXYPHENYL)AZO]-2-NAPHTHOL", "inchikey": "YTDJHHZYTXVRHA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N2O3/c1-22-13-8-9-15(17(11-13)23-2)19-20-18-14-6-4-3-5-12(14)7-10-16(18)21/h3-11,21H,1-2H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=CC=C(OC)C=C3OC"}, {"compound_id": 3209638, "pref_name": "ACETAMIDE, N-[5-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-[(2-CHLORO-5-NITROPHENYL)AZO]PHENYL]-", "inchikey": "FECKWPGJFHACBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN5O7/c1-14(29)24-22-12-17(27(8-10-34-15(2)30)9-11-35-16(3)31)5-7-20(22)25-26-21-13-18(28(32)33)4-6-19(21)23/h4-7,12-13H,8-11H2,1-3H3,(H,24,29)/b26-25+", "smiles": "CC(=O)Nc1c(ccc(c1)N(CCOC(=O)C)CCOC(=O)C)N=Nc1c(Cl)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 2321414, "pref_name": "EPETIRIMOD ESYLATE", "inchikey": "WGQREWBBEJMLOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N5.C2H6O3S.H2O/c1-8(2)6-18-7-16-11-12(18)10-9(17-13(11)14)4-3-5-15-10;1-2-6(3,4)5;/h3-5,7-8H,6H2,1-2H3,(H2,14,17);2H2,1H3,(H,3,4,5);1H2", "smiles": "CC(C)Cn1cnc2c(N)nc3cccnc3c21.CCS(=O)(=O)O.O"}, {"compound_id": 3122839, "pref_name": "PSILOCIN", "inchikey": "SPCIYGNTAMCTRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3", "smiles": "CN(C)CCc1c[nH]c2cccc(O)c12"}, {"compound_id": 3261801, "pref_name": "DODECAHYDRO-1,1-DIMETHYL-1H-NAPHTHO[2,3-C]PYRAN", "inchikey": "LASFLQOBUGTTCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O/c1-15(2)14-10-12-6-4-3-5-11(12)9-13(14)7-8-16-15/h11-14H,3-10H2,1-2H3", "smiles": "O1CCC2CC3CCCCC3CC2C1(C)C"}, {"compound_id": 3219227, "pref_name": "1-(2-HYDROXY-1,1-DIMETHYLETHYL)BUTYL BUTYRATE", "inchikey": "WQVVAFJBEFSECF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O3/c1-5-7-10(12(3,4)9-13)15-11(14)8-6-2/h10,13H,5-9H2,1-4H3", "smiles": "O=C(OC(CCC)C(C)(C)CO)CCC"}, {"compound_id": 3226784, "pref_name": "3-METHOXYESTRA-1,3,5(10),6-TETRAEN-17-ONE", "inchikey": "SIXKLAYWNMHDIQ-VXNCWWDNSA-N", "inchi": "InChI=1/C19H22O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h3-6,11,15-17H,7-10H2,1-2H3", "smiles": "O=C1CCC2C3C=CC=4C=C(OC)C=CC4C3CCC12C"}, {"compound_id": 3234582, "pref_name": "2-OCTYNOIC ACID, ETHYL ESTER", "inchikey": "QPMDWYXUSMRVKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-7H2,1-2H3", "smiles": "CCCCCC#CC(=O)OCC"}, {"compound_id": 3244356, "pref_name": "1-PIPERAZINEETHANOL, ALPHA,ALPHA-DIPHENYL-4-METHYL-", "inchikey": "BNYKNAMROLCQRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O/c1-20-12-14-21(15-13-20)16-19(22,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,22H,12-16H2,1H3", "smiles": "CN1CCN(CC(O)(c2ccccc2)c2ccccc2)CC1"}, {"compound_id": 3426678, "pref_name": "PHENYZOLINE", "inchikey": "CPMMXSDLEOJRHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-5H,6-9H2,(H,12,13)", "smiles": "C(Cc1ccccc1)C2=NCCN2"}, {"compound_id": 3236649, "pref_name": "C14 ALCOHOL, PREDOMINATELY LINEAR 28 EO", "inchikey": "XQBKUAHLASAVHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C70H142O29/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-72-17-19-74-21-23-76-25-27-78-29-31-80-33-35-82-37-39-84-41-43-86-45-47-88-49-51-90-53-55-92-57-59-94-61-63-96-65-67-98-69-70-99-68-66-97-64-62-95-60-58-93-56-54-91-52-50-89-48-46-87-44-42-85-40-38-83-36-34-81-32-30-79-28-26-77-24-22-75-20-18-73-16-14-71/h71H,2-70H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3218813, "pref_name": "5-(2-BROMOALLYL)-5-SEC-PENTYL-1H,3H,5H-PYRIMIDINE-2,4,6-TRIONE", "inchikey": "ICBPTPKCMPQQIT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17BrN2O3/c1-4-8(5-2)12(6-7(3)13)9(16)14-11(18)15-10(12)17/h8H,3-6H2,1-2H3,(H2,14,15,16,17,18)", "smiles": "O=C1NC(=O)C(C(=O)N1)(CC(Br)=C)C(CC)CC"}, {"compound_id": 3197109, "pref_name": "PENCONAZOLE", "inchikey": "WKBPZYKAUNRMKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3", "smiles": "Clc1ccc(c(Cl)c1)C(CCC)Cn2ncnc2"}, {"compound_id": 3200757, "pref_name": "THIOINOSINE", "inchikey": "NKGPJODWTZCHGF-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7-,10-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]cnc2=S"}, {"compound_id": 3246448, "pref_name": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-ICOSAFLUOROUNDECYL ACRYLATE", "inchikey": "HBFWXGZKVGSZKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6F20O2/c1-2-4(35)36-5(16)7(19,20)9(23,24)11(27,28)13(31,32)14(33,34)12(29,30)10(25,26)8(21,22)6(17,18)3-15/h2,5H,1,3H2", "smiles": "FCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)OC(=O)C=C"}, {"compound_id": 2322245, "pref_name": "SIMPINICLINE", "inchikey": "FNEHSHNEXMPCLJ-VWCDRPFISA-N", "inchi": "InChI=1S/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2/b2-1+/t9-/m0/s1", "smiles": "C(=C/[C@H]1CCNC1)\\c1cncnc1"}, {"compound_id": 3260570, "pref_name": "6-O-METHYL-ALPHA-D-GALACTOPYRANOSE", "inchikey": "QWJKEQVWXSYDJA-PZRMXXKTSA-N", "inchi": "InChI=1S/C7H14O6/c1-12-2-3-4(8)5(9)6(10)7(11)13-3/h3-11H,2H2,1H3/t3-,4+,5+,6+,7+/m1/s1", "smiles": "COCC1OC(O)C(O)C(O)C1O"}, {"compound_id": 3219877, "pref_name": "4-ISOPROPYLBENZYL ALCOHOL", "inchikey": "OIGWAXDAPKFNCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3", "smiles": "CC(C)c1ccc(CO)cc1"}, {"compound_id": 3456155, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(4-FLUOROPHENYL)-1,4-DIMETHYL-1H-PYRAZOLE", "inchikey": "JTXCDWNYUJGSRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21Cl4FN2O3/c1-14-21(15-4-6-16(28)7-5-15)30(2)29-23(14)33-10-3-9-32-22-18(24)12-17(13-19(22)25)31-11-8-20(26)27/h4-8,12-13H,3,9-11H2,1-2H3", "smiles": "Cc1c(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nn(C)c1c3ccc(F)cc3"}, {"compound_id": 3209449, "pref_name": "CIS-THIOCARBOXIME", "inchikey": "IWRFWZPCCDGEFJ-POHAHGRESA-N", "inchi": "InChI=1S/C7H11N3O2S/c1-6(13-5-3-4-8)10-12-7(11)9-2/h3,5H2,1-2H3,(H,9,11)/b10-6-", "smiles": "CNC(=O)ON=C(C)SCCC#N"}, {"compound_id": 3444045, "pref_name": "TETRADECANOYL ACETAL SODIUM SULFITE", "inchikey": "JTGQRRSKFSMVSQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)22(19,20)21;/h16,18H,2-14H2,1H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCCCC(=O)CC(O)S(=O)(=O)[O-]"}, {"compound_id": 3258397, "pref_name": "OCTYL (Z)-DOCOS-13-ENOATE", "inchikey": "MQIFQWJBRAGLBF-PFONDFGASA-N", "inchi": "InChI=1/C30H58O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30(31)32-29-27-25-10-8-6-4-2/h14-15H,3-13,16-29H2,1-2H3", "smiles": "O=C(OCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3252634, "pref_name": "HYDROGEN [4-[[4-(DIMETHYLAMINO)PHENYL][2-ETHOXY-5-SULPHONATO-4-(SULPHONATO-P-TOLUIDINO)PHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE]DIMETHYLAMMONIUM, MONOSODIUM SALT", "inchikey": "KGOJVXRQNPJNHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H37N3O7S2/c1-7-42-29-20-28(33-27-17-8-21(2)18-30(27)43(36,37)38)31(44(39,40)41)19-26(29)32(22-9-13-24(14-10-22)34(3)4)23-11-15-25(16-12-23)35(5)6/h8-20,32-33H,7H2,1-6H3,(H,36,37,38)(H,39,40,41)", "smiles": "[Na+].CCOc1cc(Nc2ccc(C)cc2[S]([O-])(=O)=O)c(cc1[C+](c3ccc(cc3)N(C)C)c4ccc(cc4)N(C)C)[S]([O-])(=O)=O"}, {"compound_id": 3249230, "pref_name": "ISMINE", "inchikey": "GSEKYIWUAPZIEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3", "smiles": "CNC1=CC=CC=C1C1=CC2=C(OCO2)C=C1CO"}, {"compound_id": 3261963, "pref_name": "1,4-NAPHTHALENEDICARBOXYLIC ACID", "inchikey": "ABMFBCRYHDZLRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)(H,15,16)", "smiles": "OC(=O)c1c2ccccc2c(cc1)C(=O)O"}, {"compound_id": 3216970, "pref_name": "1,2-EPOXY-3,3,3-TRICHLOROPROPANE", "inchikey": "VFEXYZINKMLLAK-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H3Cl3O/c4-3(5,6)2-1-7-2/h2H,1H2/t2-/m0/s1", "smiles": "ClC(Cl)(Cl)C1CO1"}, {"compound_id": 3250737, "pref_name": "TRIS[BIS(2-ETHYLHEXYL)DITHIOCARBAMATO-S,S']ANTIMONY", "inchikey": "FPLFMZZKSXPSQO-UHFFFAOYSA-K", "inchi": "InChI=1/3C17H35NS2.Sb/c3*1-5-9-11-15(7-3)13-18(17(19)20)14-16(8-4)12-10-6-2;/h3*15-16H,5-14H2,1-4H3,(H,19,20);/q;;;+3/p-3/rC51H102N3S6Sb/c1-13-25-31-43(19-7)37-52(38-44(20-8)32-26-14-2)49(55)58-61(59-50(56)53(39-45(21-9)33-27-15-3)40-46(22-10)34-28-16-4)60-51(57)54(41-47(23-11)35-29-17-5)42-48(24-12)36-30-18-6/h43-48H,13-42H2,1-12H3", "smiles": "CCCCC(CC)CN(CC(CC)CCCC)C(=S)S[Sb](SC(=S)N(CC(CC)CCCC)CC(CC)CCCC)SC(=S)N(CC(CC)CCCC)CC(CC)CCCC"}, {"compound_id": 3224275, "pref_name": "4-(2-(DIETHYLAMINO)ETHOXY)BENZOPHENONE", "inchikey": "GSTOOYJSPRJGDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO2/c1-3-20(4-2)14-15-22-18-12-10-17(11-13-18)19(21)16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3", "smiles": "CCN(CC)CCOc1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3432310, "pref_name": "2-(2,4-DIOXO-5-(3-PHENOXYBENZYLIDENE)THIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "MFVUTOCLDIJSST-GDNBJRDFSA-N", "inchi": 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"InChI=1S/C51H70N10O12/c1-29(26-30(2)41(73-6)27-35-16-11-8-12-17-35)19-21-36-31(3)44(64)60-39(49(69)70)23-24-42(62)55-32(4)45(65)56-33(5)46(66)59-38(22-20-34-14-9-7-10-15-34)48(68)61-40(50(71)72)28-43(63)57-37(47(67)58-36)18-13-25-54-51(52)53/h7-12,14-17,19,21,26,30-31,33,36-41H,4,13,18,20,22-25,27-28H2,1-3,5-6H3,(H,55,62)(H,56,65)(H,57,63)(H,58,67)(H,59,66)(H,60,64)(H,61,68)(H,69,70)(H,71,72)(H4,52,53,54)/b21-19+,29-26+/t30-,31-,33+,36-,37-,38-,39+,40+,41-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3228710, "pref_name": "HALFENPROX", "inchikey": "WIFXJBMOTMKRMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3", "smiles": "CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1"}, {"compound_id": 3439898, "pref_name": "1-{4-[3-(3-BROMOTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENYL}PIPERIDINE", "inchikey": "OBJJPVDOJZQKOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20BrN3S/c19-15-8-11-23-18(15)17-12-16(20-21-17)13-4-6-14(7-5-13)22-9-2-1-3-10-22/h4-8,11,16,20H,1-3,9-10,12H2", "smiles": "Brc1ccsc1C2=NNC(C2)c3ccc(cc3)N4CCCCC4"}, {"compound_id": 3213234, "pref_name": "3-HYDROXY-3-ETHYLBUTANONE", "inchikey": "KHCUSEDRQWYNDS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-4-6(3,8)5(2)7/h8H,4H2,1-3H3", "smiles": "O=C(C)C(O)(C)CC"}, {"compound_id": 3433945, "pref_name": "1-(4-METHYLPHENYL-3-METHYL-5-(4-FLUOROPHENYLTHIO)-4-PYRAZOLALDOXIME-(5-CHLORO-3-METHYL-1-(4-CHLOROPHENYL)PYRAZOL-4-YLMETHYLETHER", "inchikey": "AICSJAIMJLZFIG-MHDJOFBISA-N", "inchi": "InChI=1S/C29H24Cl2FN5OS/c1-18-4-10-24(11-5-18)37-29(39-25-14-8-22(32)9-15-25)26(19(2)35-37)16-33-38-17-27-20(3)34-36(28(27)31)23-12-6-21(30)7-13-23/h4-16H,17H2,1-3H3/b33-16+", "smiles": "Cc1ccc(cc1)n2nc(C)c(\\C=N\\OCc3c(C)nn(c3Cl)c4ccc(Cl)cc4)c2Sc5ccc(F)cc5"}, {"compound_id": 3217020, "pref_name": "2-CHLORO-1,1,2-TRIFLUORO-1-(TRICHLOROMETHOXY)ETHANE", "inchikey": "LSAUFTHJJZPNMH-UHFFFAOYSA-N", "inchi": "InChI=1/C3HCl4F3O/c4-1(8)2(9,10)11-3(5,6)7/h1H", "smiles": "FC(Cl)C(F)(F)OC(Cl)(Cl)Cl"}, {"compound_id": 3206937, "pref_name": "2-METHYLISOBORNEOL", "inchikey": "LFYXNXGVLGKVCJ-LSJOCFKGSA-N", "inchi": "InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m0/s1", "smiles": "CC1(C)[C@H]2CC[C@]1(C)[C@@](C)(O)C2"}, {"compound_id": 3435893, "pref_name": "N,N'-(ETHANE-1,2-DIYL)BIS(4-METHOXYBENZENESULFONAMIDE)", "inchikey": "RRTRIPGGLWSDMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O6S2/c1-23-13-3-7-15(8-4-13)25(19,20)17-11-12-18-26(21,22)16-9-5-14(24-2)6-10-16/h3-10,17-18H,11-12H2,1-2H3", "smiles": "COc1ccc(cc1)S(=O)(=O)NCCNS(=O)(=O)c2ccc(OC)cc2"}, {"compound_id": 3253121, "pref_name": "METHYL 4-AMINO-5-THIOCYANATO-O-ANISATE", "inchikey": "IRGMWPMUTWZIIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O3S/c1-14-8-4-7(12)9(16-5-11)3-6(8)10(13)15-2/h3-4H,12H2,1-2H3", "smiles": "COC(=O)c1cc(SC#N)c(N)cc1OC"}, {"compound_id": 2126410, "pref_name": "DEFACTINIB", "inchikey": "FWLMVFUGMHIOAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)", "smiles": "CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1"}, {"compound_id": 3197527, "pref_name": "4,4'-THIOBIS(6-TERT-BUTYL-M-CRESOL)", "inchikey": "HXIQYSLFEXIOAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3", "smiles": "Cc1cc(O)c(cc1Sc1cc(c(O)cc1C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3254972, "pref_name": "N-ETHYL-4-(TRIPHENYLMETHYL)ANILINE", "inchikey": "KPVHNMPZJYOBCU-UHFFFAOYSA-N", "inchi": "InChI=1/C27H25N/c1-2-28-26-20-18-25(19-21-26)27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-21,28H,2H2,1H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2)(C=3C=CC=CC3)C4=CC=C(C=C4)NCC"}, {"compound_id": 3441496, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(2,4-DICHLORO-5-FLUORO-3-NITROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "QQTBELQXHMISNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl3FN5O5/c1-17(2,3)25-16(27)13(20)9(5-22-25)30-6-10-23-24-15(31-10)7-4-8(21)12(19)14(11(7)18)26(28)29/h4-5H,6H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3cc(F)c(Cl)c(c3Cl)[N+](=O)[O-]"}, {"compound_id": 3260779, "pref_name": "2,3-BUTANEDIONE-2-OXIME", "inchikey": "FSEUPUDHEBLWJY-HWKANZROSA-N", "inchi": "InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+", "smiles": "CC(=O)/C(=N/O)/C"}, {"compound_id": 3446808, "pref_name": "PROPYLENE GLYCOL-1,2-DIOCTANOATE", "inchikey": "OVYMWJFNQQOJBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O4/c1-4-6-8-10-12-14-18(20)22-16-17(3)23-19(21)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3", "smiles": "CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC"}, {"compound_id": 3460379, "pref_name": "1-CYCLOPROPYL-7-(4-CYCLOPROPYLAMINOMETHYL-[1,2,3]TRIAZOL-1-YL)-6-FLUORO-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "HIAVSOCUXQRDJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18FN5O3/c20-15-5-13-16(24(12-3-4-12)9-14(18(13)26)19(27)28)6-17(15)25-8-11(22-23-25)7-21-10-1-2-10/h5-6,8-10,12,21H,1-4,7H2,(H,27,28)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(CNC5CC5)nn4"}, {"compound_id": 3231463, "pref_name": "NONYL D-GLUCOSIDE", "inchikey": "QFAPUKLCALRPLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O6/c1-2-3-4-5-6-7-8-9-20-15-14(19)13(18)12(17)11(10-16)21-15/h11-19H,2-10H2,1H3", "smiles": "CCCCCCCCCOC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3427467, "pref_name": "6-CYCLOHEXYLMETHOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE ", "inchikey": "DGWXOLHKVGDQLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)", "smiles": "Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1"}, {"compound_id": 3252656, "pref_name": "9-AMINO-1,3-DICHLORO-8-METHYLPHENAZIN-2-OL", "inchikey": "MNKJIZWFVWROBE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9Cl2N3O/c1-5-2-3-7-12(10(5)16)18-11-8(17-7)4-6(14)13(19)9(11)15/h2-4,19H,16H2,1H3", "smiles": "ClC1=CC2=NC=3C=CC(=C(N)C3N=C2C(Cl)=C1O)C"}, {"compound_id": 2128370, "pref_name": "TAS-117", "inchikey": "AIFGVDXMHWGOGJ-DIVCQZSQSA-N", "inchi": "InChI=1S/C26H24N4O2/c1-25(31)14-26(27,15-25)19-9-7-17(8-10-19)22-23(18-5-3-2-4-6-18)30-16-32-21-11-12-28-13-20(21)24(30)29-22/h2-13,31H,14-16,27H2,1H3/t25-,26-", "smiles": "C[C@]1(O)C[C@@](N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccncc3-4)cc2)C1"}, {"compound_id": 3223793, "pref_name": "ACIFLUORFEN", "inchikey": "NUFNQYOELLVIPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)", "smiles": "OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O"}, {"compound_id": 3197316, "pref_name": "2-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)-2-METHYLPROP-1-ENYL]-5,6-DIMETHYL-3-(3-SULPHONATOPROPYL)BENZOTHIAZOLIUM", "inchikey": "BCISOBKQMRFGRW-UHFFFAOYSA-N", "inchi": "InChI=1/C25H28N2O3S3/c1-5-26-20-9-6-7-10-22(20)31-24(26)13-17(2)14-25-27(11-8-12-33(28,29)30)21-15-18(3)19(4)16-23(21)32-25/h6-7,9-10,13-16H,5,8,11-12H2,1-4H3", "smiles": "O=S(=O)([O-])CCC[N+]1=C(SC=2C=C(C(=CC21)C)C)C=C(C=C3SC=4C=CC=CC4N3CC)C"}, {"compound_id": 3231767, "pref_name": "(PYRIMIDIN-2-YLTHIO)ACETIC ACID", "inchikey": "NIEOYUNNKKAQKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10)", "smiles": "[O-]C(=O)CSc1ncccn1"}, {"compound_id": 3450622, "pref_name": "4-METHYL-N-(4-NITRO-2-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "IAIYSMCYXPLYLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N2O4S/c1-9-2-5-11(6-3-9)24(22,23)18-13-7-4-10(19(20)21)8-12(13)14(15,16)17/h2-8,18H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 3251182, "pref_name": "BENZAMIDE, 2-(ACETYLOXY)-N-(4-CHLOROPHENYL)-3,5-DIIODO-", "inchikey": "ICKMASVVMCGZLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClI2NO3/c1-8(20)22-14-12(6-10(17)7-13(14)18)15(21)19-11-4-2-9(16)3-5-11/h2-7H,1H3,(H,19,21)", "smiles": "CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3239430, "pref_name": "EMAKALIM", "inchikey": "MMSFHQSHXRMPLJ-LYKKTTPLSA-N", "inchi": "InChI=1S/C17H16N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-9-11(10-18)6-7-13(12)22-17/h3-9,15-16,21H,1-2H3/t15?,16-/m0/s1", "smiles": "CC1(C)Oc2ccc(cc2C([C@@H]1O)N3C=CC=CC3=O)C#N"}, {"compound_id": 3228139, "pref_name": "NORCLOSTEBOL (4-CHLORO-17BETA-HYDROXYESTR-4-EN-3-ONE", "inchikey": "OZDDFAQVVGFDJP-YGRHGMIBSA-N", "inchi": "InChI=1S/C18H25ClO2/c1-18-9-8-11-10-4-6-15(20)17(19)13(10)3-2-12(11)14(18)5-7-16(18)21/h10-12,14,16,21H,2-9H2,1H3/t10-,11-,12-,14+,16+,18+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3214152, "pref_name": "MEFESERPINE", "inchikey": "KFDDPVMIQMFHBI-JLIPXIIDSA-N", "inchi": "InChI=1S/C32H38N2O8/c1-37-19-5-7-20(8-6-19)41-17-28(35)42-27-13-18-16-34-12-11-23-22-10-9-21(38-2)14-25(22)33-30(23)26(34)15-24(18)29(31(27)39-3)32(36)40-4/h5-10,14,18,24,26-27,29,31,33H,11-13,15-17H2,1-4H3/t18-,24+,26-,27-,29+,31+/m1/s1", "smiles": "CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)COc6ccc(OC)cc6"}, {"compound_id": 3225202, "pref_name": "1,5-DIHYDROXY-4-[M-(1-HYDROXYETHYL)ANILINO]-8-NITROANTHRAQUINONE", "inchikey": "NJAPNCQWPKMTGE-UHFFFAOYSA-N", "inchi": "InChI=1/C22H16N2O7/c1-10(25)11-3-2-4-12(9-11)23-13-5-7-15(26)19-17(13)21(28)20-16(27)8-6-14(24(30)31)18(20)22(19)29/h2-10,23,25-27H,1H3", "smiles": "O=C1C=2C(O)=CC=C(C2C(=O)C=3C(O)=CC=C(NC4=CC=CC(=C4)C(O)C)C13)[N+](=O)[O-]"}, {"compound_id": 3259313, "pref_name": "4-(ACETOXY)-A,A,4-TRIMETHYLCYCLOHEXYLMETHYL ACETATE", "inchikey": "BBRQAKVWMDMPRW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O4/c1-10(15)17-13(3,4)12-6-8-14(5,9-7-12)18-11(2)16/h12H,6-9H2,1-5H3", "smiles": "O=C(OC(C)(C)C1CCC(OC(=O)C)(C)CC1)C"}, {"compound_id": 3261704, "pref_name": "CHLOROTRIOCTYLSTANNANE", "inchikey": "MCNGJXAXOJDJKO-UHFFFAOYSA-M", "inchi": "InChI=1/3C8H17.ClH.Sn/c3*1-3-5-7-8-6-4-2;;/h3*1,3-8H2,2H3;1H;/q;;;;+1/p-1/rC24H51ClSn/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3", "smiles": "Cl[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3196177, "pref_name": "HEXANE-1-SULPHONYL CHLORIDE", "inchikey": "AEHJDQSLTMFLQO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13ClO2S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3", "smiles": "O=S(=O)(Cl)CCCCCC"}, {"compound_id": 3251354, "pref_name": "1,3,5-TRIBROMO-2-(PROP-2-EN-1-YLOXY)BENZENE", "inchikey": "RZLLIOPGUFOWOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Br3O/c1-2-3-13-9-7(11)4-6(10)5-8(9)12/h2,4-5H,1,3H2", "smiles": "Brc1cc(Br)c(OCC=C)c(Br)c1"}, {"compound_id": 3437481, "pref_name": "4-[4-[4-(2,3-DICHLORO-PHENYL)-PIPERAZIN-1-YL]-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO]-2-TRIFLUOROMETHYLBENZONITRILE", "inchikey": "UCLOLZIJWUSJCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H20Cl2F3N9O/c30-21-5-3-7-23(24(21)31)42-10-12-43(13-11-42)27-39-26(38-18-9-8-17(15-35)20(14-18)29(32,33)34)40-28(41-27)44-25-19-4-1-2-6-22(19)36-16-37-25/h1-9,14,16H,10-13H2,(H,38,39,40,41)", "smiles": "FC(F)(F)c1cc(Nc2nc(Oc3ncnc4ccccc34)nc(n2)N5CCN(CC5)c6cccc(Cl)c6Cl)ccc1C#N"}, {"compound_id": 3447777, "pref_name": "(4AR,6AR,7S,10AR,10BS)-METHYL 7,10A-DIMETHYL-2-OXODODECAHYDRO-1H-BENZO[F]ISOCHROMENE-7-CARBOXYLATE", "inchikey": "LQGXGLODDYOHJI-HNKZQRQQSA-N", "inchi": "InChI=1S/C17H26O4/c1-16-7-4-8-17(2,15(19)20-3)13(16)6-5-11-10-21-14(18)9-12(11)16/h11-13H,4-10H2,1-3H3/t11-,12-,13+,16+,17-/m0/s1", "smiles": "COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC(=O)OC[C@@H]3CC[C@@H]12"}, {"compound_id": 3249274, "pref_name": "10-METHOXY-4-(1-METHYLPIPERIDIN-4-YL)-4H-BENZO[4.5]CYCLOHEPTA[1,2-B]THIOPHENE-4-OL", "inchikey": "AAYKXJAFSKIHRK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23NO2S/c1-21-10-7-15(8-11-21)20(22)16-6-4-3-5-14(16)13-18(23-2)19-17(20)9-12-24-19/h3-6,9,12-13,15,22H,7-8,10-11H2,1-2H3", "smiles": "OC1(C=2C=CC=CC2C=C(OC)C=3SC=CC31)C4CCN(C)CC4"}, {"compound_id": 3242011, "pref_name": "ETHANE-1,2-DIYL BIS(SULFANYLACETATE)", "inchikey": "PSYGHMBJXWRQFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4S2/c7-5(3-11)9-1-2-10-6(8)4-12/h11-12H,1-4H2", "smiles": "SCC(=O)OCCOC(=O)CS"}, {"compound_id": 3202280, "pref_name": "N-[[[1-OXO-3-[[2-(2-OXOIMIDAZOLIDIN-1-YL)ETHYL]AMINO]PROPYL]AMINO]METHYL]ACRYLAMIDE", "inchikey": "AZVSESGSBWESMH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H21N5O3/c1-2-10(18)15-9-16-11(19)3-4-13-5-7-17-8-6-14-12(17)20/h2,13H,1,3-9H2,(H,14,20)(H,15,18)(H,16,19)", "smiles": "O=C(C=C)NCNC(=O)CCNCCN1C(=O)NCC1"}, {"compound_id": 3245480, "pref_name": "2-METHYL-1,4,7,10,13-PENTAOXACYCLOPENTADECANE", "inchikey": "SAKBPRPEERBQLX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O5/c1-11-10-15-7-6-13-3-2-12-4-5-14-8-9-16-11/h11H,2-10H2,1H3", "smiles": "O1CCOCCOCC(OCCOCC1)C"}, {"compound_id": 3223219, "pref_name": "BENZALDEHYDE, 2,4,6-TRIHYDROXY-", "inchikey": "BTQAJGSMXCDDAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H", "smiles": "Oc1cc(O)c(C=O)c(O)c1"}, {"compound_id": 3212332, "pref_name": "DMCP", "inchikey": "MUPYMRJBEZFVMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClO3PS/c1-11-13(10,12-2)14-8-5-3-7(9)4-6-8/h3-6H,1-2H3", "smiles": "CO[P](=O)(OC)Sc1ccc(Cl)cc1"}, {"compound_id": 3223060, "pref_name": "PHENOL, 2-[1-(4-HYDROXYPHENYL)-1-METHYLETHYL]-", "inchikey": "MLCQXUZZAXKTSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O2/c1-15(2,11-7-9-12(16)10-8-11)13-5-3-4-6-14(13)17/h3-10,16-17H,1-2H3", "smiles": "CC(C)(C1=CC=C(O)C=C1)C1=C(O)C=CC=C1"}, {"compound_id": 3212245, "pref_name": "1,2,3,7-TETRACHLORODIBENZOFURAN", "inchikey": "MDNZFYGATDCKRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-2-6-8(3-5)17-9-4-7(14)11(15)12(16)10(6)9/h1-4H", "smiles": "ClC1=CC=C2C(OC3=CC(Cl)=C(Cl)C(Cl)=C23)=C1;Clc1ccc2c(oc3cc(Cl)c(Cl)c(Cl)c23)c1"}, {"compound_id": 3455125, "pref_name": "N-(2,3-DICHLORO-4-(1,1,2,2-TETRAFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "BVWWMQAVJZNCHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl2F6N2O4S/c17-11-8(4-5-9(12(11)18)31(29,30)16(23,24)14(21)22)25-15(28)26-13(27)10-6(19)2-1-3-7(10)20/h1-5,14H,(H2,25,26,27,28)", "smiles": "FC(F)C(F)(F)S(=O)(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Cl)c1Cl"}, {"compound_id": 3452305, "pref_name": "2-(2-((4-METHOXYBENZYLIDENE)HYDRAZONO)-3-PHENYL-2,3-DIHYDROTHIAZOL-4-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "HWZZMSSBEKKWEH-ROBZNLLGSA-N", "inchi": "InChI=1S/C23H17N3O3S/c1-29-19-10-7-16(8-11-19)14-24-25-23-26(17-5-3-2-4-6-17)21(15-30-23)20-13-18(27)9-12-22(20)28/h2-15H,1H3/b24-14+,25-23-", "smiles": "COc1ccc(\\C=N\\N=C\\2/SC=C(N2c3ccccc3)C4=CC(=O)C=CC4=O)cc1"}, {"compound_id": 3434731, "pref_name": "PENCYCURON", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)", "smiles": "Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1"}, {"compound_id": 3433204, "pref_name": "O,O-DIMETHYL ALPHA-(3-CHLORO-4-FLUOROPHENOXYACETOXY)BENZYLPHOSPHONATE", "inchikey": "OOAWORWHFDVFSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFO6P/c1-22-26(21,23-2)17(12-6-4-3-5-7-12)25-16(20)11-24-13-8-9-15(19)14(18)10-13/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)c(Cl)c1)c2ccccc2"}, {"compound_id": 3234695, "pref_name": "IOTRIZOIC ACID", "inchikey": "DTUIYHKGHZRDJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24I3NO8/c1-26-2-3-27-4-5-28-6-7-29-8-9-30-11-14(23)22-17-13(20)10-12(19)15(16(17)21)18(24)25/h10H,2-9,11H2,1H3,(H,22,23)(H,24,25)", "smiles": "COCCOCCOCCOCCOCC(=O)Nc1c(I)cc(I)c(C(O)=O)c1I"}, {"compound_id": 3446375, "pref_name": "(E)-1-(4-PYRROLIDIN-1-YL-PHENYL)-3-(3,4,5-TRIMETHOXYPHENYL)-PROP-2-EN-1-ONE", "inchikey": "KDQPHZDFVGLNSG-IZZDOVSWSA-N", "inchi": "InChI=1S/C22H25NO4/c1-25-20-14-16(15-21(26-2)22(20)27-3)6-11-19(24)17-7-9-18(10-8-17)23-12-4-5-13-23/h6-11,14-15H,4-5,12-13H2,1-3H3/b11-6+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc(cc2)N3CCCC3)cc(OC)c1OC"}, {"compound_id": 3434038, "pref_name": "METHYL 7-(4-CHLOROBUTANOYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "QZRXZZFJQNHDRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O3/c1-24-18(23)12-4-2-5-14-17(12)21-13-8-7-11(10-15(13)20-14)16(22)6-3-9-19/h2,4-5,7-8,10H,3,6,9H2,1H3", "smiles": "COC(=O)c1cccc2nc3cc(ccc3nc12)C(=O)CCCCl"}, {"compound_id": 3226322, "pref_name": "BUTANE-1,4-DIYL DIACETOACETATE", "inchikey": "IHSFHIUGYHMYNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O6/c1-9(13)7-11(15)17-5-3-4-6-18-12(16)8-10(2)14/h3-8H2,1-2H3", "smiles": "CC(=O)CC(=O)OCCCCOC(=O)CC(=O)C"}, {"compound_id": 3254858, "pref_name": "TRISODIUM 3-[[4-[[6-(ANILINO)-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-5-METHOXY-O-TOLYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "VRVDFJOCCWSFLI-UHFFFAOYSA-K", "inchi": "InChI=1/C34H27N5O11S3.3Na/c1-19-13-28(38-39-33-32(53(47,48)49)15-20-14-22(11-12-24(20)34(33)40)35-21-7-4-3-5-8-21)29(50-2)18-27(19)37-36-23-16-26-25(31(17-23)52(44,45)46)9-6-10-30(26)51(41,42)43;;;/h3-18,35,40H,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC(N=NC=3C=C(OC)C(N=NC=4C(O)=C5C=CC(=CC5=CC4S(=O)(=O)[O-])NC=6C=CC=CC6)=CC3C)=CC2S(=O)(=O)[O-]"}, {"compound_id": 3453869, "pref_name": "PEFURAZOATE", "inchikey": "WBTYBAGIHOISOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3", "smiles": "CCC(N(Cc1occc1)C(=O)n2ccnc2)C(=O)OCCCC=C"}, {"compound_id": 3194407, "pref_name": "1-METHYLHEXYL HEXANOATE", "inchikey": "PPQPRIGCIRJGJH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O2/c1-4-6-8-10-12(3)15-13(14)11-9-7-5-2/h12H,4-11H2,1-3H3", "smiles": "O=C(OC(C)CCCCC)CCCCC"}, {"compound_id": 3205938, "pref_name": "OCTYLPARABEN", "inchikey": "RIKCMEDSBFQFAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3", "smiles": "CCCCCCCCOC(=O)c1ccc(O)cc1"}, {"compound_id": 3195713, "pref_name": "N-[2-(HEXADECYLOXY)-5-[(METHYLAMINO)SULPHONYL]PHENYL]-4,4-DIMETHYL-3-OXOVALERAMIDE", "inchikey": "CCXDKYUOXACLTK-UHFFFAOYSA-N", "inchi": "InChI=1/C30H52N2O5S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37-27-21-20-25(38(35,36)31-5)23-26(27)32-29(34)24-28(33)30(2,3)4/h20-21,23,31H,6-19,22,24H2,1-5H3,(H,32,34)", "smiles": "O=C(NC1=CC(=CC=C1OCCCCCCCCCCCCCCCC)S(=O)(=O)NC)CC(=O)C(C)(C)C"}, {"compound_id": 3433566, "pref_name": "3-(3,4-DICHLOROPHENYLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "URJCTJXKASSQAH-QLYXXIJNSA-N", "inchi": "InChI=1S/C22H30Cl2N4OS/c23-18-12-11-17(16-19(18)24)26-21-27-28-22(30-21)13-8-6-4-2-1-3-5-7-10-20(29)25-15-9-14-22/h11-12,16H,1-10,13-15H2,(H,25,29)/b26-21-", "smiles": "Clc1ccc(cc1Cl)\\N=C\\2/SC3(CCCCCCCCCCC(=O)NCCC3)N=N2"}, {"compound_id": 3453707, "pref_name": "7-(2,5-DIFLUOROPHENYL)-6-FLUORO-N-ISOBUTYLPYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "XEUWMVQLRCBDKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F3N4/c1-9(2)8-23-14-13(11-7-10(18)3-4-12(11)19)16(20)24-17-15(14)21-5-6-22-17/h3-7,9H,8H2,1-2H3,(H,22,23,24)", "smiles": "CC(C)CNc1c(c(F)nc2nccnc12)c3cc(F)ccc3F"}, {"compound_id": 3233959, "pref_name": "ISOTHIOCYANIC ACID, 2-CHLOROALLYL ESTER", "inchikey": "DGBFPSVUFUDQNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4ClNS/c1-4(5)2-6-3-7/h1-2H2", "smiles": "ClC(=C)CN=C=S"}, {"compound_id": 3211133, "pref_name": "HYDROGEN PHOSPHATE", "inchikey": "NBIIXXVUZAFLBC-UHFFFAOYSA-L", "inchi": "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2", "smiles": "OP([O-])([O-])=O"}, {"compound_id": 3224944, "pref_name": "(2S)-2-AMINO-5-[[(2R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(2-PHENYLPROPAN-2-YLPEROXYSULFANYL)PROPAN-2-YL]AMINO]-5-OXOPENTANOIC ACID", "inchikey": "UNOPQFXKZSVJFM-KBPBESRZSA-N", "inchi": "InChI=1S/C19H27N3O8S/c1-19(2,12-6-4-3-5-7-12)29-30-31-11-14(17(26)21-10-16(24)25)22-15(23)9-8-13(20)18(27)28/h3-7,13-14H,8-11,20H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t13-,14-/m0/s1", "smiles": "CC(C)(c1ccccc1)OOSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O"}, {"compound_id": 3215452, "pref_name": "DISODIUM 2-[[1-(2-CHLORO-5-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZOATE", "inchikey": "CHUNQEDEAHOMIC-UHFFFAOYSA-L", "inchi": "InChI=1/C17H13ClN4O6S.2Na/c1-9-15(20-19-13-5-3-2-4-11(13)17(24)25)16(23)22(21-9)14-8-10(29(26,27)28)6-7-12(14)18;;/h2-8,15H,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C=1C=CC=CC1N=NC2C(=O)N(N=C2C)C3=CC(=CC=C3Cl)S(=O)(=O)[O-]"}, {"compound_id": 3208724, "pref_name": "LEUKOTRIENE E3", "inchikey": "KRTWHKZMWCZCIK-VRZYSOTLSA-N", "inchi": "InChI=1S/C23H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h9-13,16,19-21,25H,2-8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1", "smiles": "CCCCCCCCC=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O"}, {"compound_id": 3258741, "pref_name": "TUNGSTEN CARBIDE", "inchikey": "MEOSMFUUJVIIKB-UHFFFAOYSA-N", "inchi": "InChI=1/C.W/rCW/c1-2", "smiles": "[W]#[C]"}, {"compound_id": 3235015, "pref_name": "6-AMINO-4-{3-CHLORO-4-[(PYRIDIN-2-YL)METHOXY]ANILINO}-7-ETHOXYQUINOLINE-3-CARBONITRILE", "inchikey": "WRGKROVGVSWJMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20ClN5O2/c1-2-31-23-11-21-18(10-20(23)27)24(15(12-26)13-29-21)30-16-6-7-22(19(25)9-16)32-14-17-5-3-4-8-28-17/h3-11,13H,2,14,27H2,1H3,(H,29,30)", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1N"}, {"compound_id": 3231035, "pref_name": "7-UNDECYLQUINOLIN-8-OL", "inchikey": "GWEBMPLMIBHPCC-UHFFFAOYSA-N", "inchi": "InChI=1/C20H29NO/c1-2-3-4-5-6-7-8-9-10-12-18-15-14-17-13-11-16-21-19(17)20(18)22/h11,13-16,22H,2-10,12H2,1H3", "smiles": "OC=1C2=NC=CC=C2C=CC1CCCCCCCCCCC"}, {"compound_id": 3201977, "pref_name": "3-HYDROXY-5-HYDROXYMETHYL-2,4-DIMETHYLPYRIDINIUM CHLORIDE", "inchikey": "QZKKOQQIVLXUEI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO2.ClH/c1-5-7(4-10)3-9-6(2)8(5)11;/h3,10-11H,4H2,1-2H3;1H", "smiles": "[Cl-].OC=1C(=[NH+]C=C(C1C)CO)C"}, {"compound_id": 2123020, "pref_name": "ANAGRELIDE HYDROCHLORIDE", "inchikey": "TVWRQCIPWUCNMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H", "smiles": "Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1"}, {"compound_id": 3242831, "pref_name": "2-METHYLBUTYL 2-(2,4-DICHLOROPHENOXY)PROPIONATE", "inchikey": "IFRYPSDRUFLKRK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18Cl2O3/c1-4-9(2)8-18-14(17)10(3)19-13-6-5-11(15)7-12(13)16/h5-7,9-10H,4,8H2,1-3H3", "smiles": "O=C(OCC(C)CC)C(OC1=CC=C(Cl)C=C1Cl)C"}, {"compound_id": 3215639, "pref_name": "C13 ALCOHOL, 6 EO, 4 PO", "inchikey": "ADQZEPZJNUNJCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H76O11/c1-6-7-8-9-10-11-12-13-14-15-16-18-44-30-34(2)46-32-36(4)48-33-37(5)47-31-35(3)45-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-17-38/h34-38H,6-33H2,1-5H3", "smiles": "CCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3262015, "pref_name": "2,6-DINITROCHLOROBENZENE", "inchikey": "BPPMIQPXQVIZNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H", "smiles": "Clc1c(cccc1N(=O)=O)N(=O)=O"}, {"compound_id": 3217628, "pref_name": "3-BUTYLDIHYDROFURAN-2(3H)-ONE", "inchikey": "GNGUMAGSNTVFLB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-2-3-4-7-5-6-10-8(7)9/h7H,2-6H2,1H3", "smiles": "O=C1OCCC1CCCC"}, {"compound_id": 3200917, "pref_name": "(2E)-3-METHYL-5-PHENYLPENT-2-ENENITRILE", "inchikey": "QELCXXZZKSRBET-PKNBQFBNSA-N", "inchi": "InChI=1S/C12H13N/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3/b11-9+", "smiles": "CC(/CCc1ccccc1)=CC#N"}, {"compound_id": 3432075, "pref_name": "SID14732960 ", "inchikey": "WRFNXLGYERRRTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O4/c1-17-9-4-2-8(3-5-9)12-13-10(18-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)", "smiles": "COc1ccc(cc1)c2noc(CCC(=O)O)n2"}, {"compound_id": 3432757, "pref_name": "(13AR,14R)-2,3,6,7-TETRAMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-OL", "inchikey": "JWHWLMNMGLICQZ-KOSHJBKYSA-N", "inchi": "InChI=1S/C24H27NO5/c1-27-19-8-13-14-9-20(28-2)22(30-4)11-16(14)23-17(15(13)10-21(19)29-3)12-25-7-5-6-18(25)24(23)26/h8-11,18,24,26H,5-7,12H2,1-4H3/t18-,24+/m1/s1", "smiles": "COc1cc2c3CN4CCC[C@@H]4[C@H](O)c3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 3209238, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 5 EO", "inchikey": "IZOWNRUGDRFOQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H56O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-29-20-22-31-24-26-33-27-25-32-23-21-30-19-17-28/h28H,2-27H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3250055, "pref_name": "N-((4-HYDROXYPHENYL)METHYL)-N-((4-METHOXYPHENOXY)CARBONYL)GLYCINE", "inchikey": "GQHGGKPOZFTGOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO6/c1-23-14-6-8-15(9-7-14)24-17(22)18(11-16(20)21)10-12-2-4-13(19)5-3-12/h2-9,19H,10-11H2,1H3,(H,20,21)", "smiles": "COc1ccc(cc1)OC(=O)N(Cc1ccc(cc1)O)CC(=O)O"}, {"compound_id": 3453291, "pref_name": "2-(2-BROMOPHENYL)-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "KUMRVULDUDKPHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15BrN2S2/c1-16(2)10-7-17-13(9-15,18-8-10)11-5-3-4-6-12(11)14/h3-6,10H,7-8H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2ccccc2Br"}, {"compound_id": 3452834, "pref_name": "(2S)-1-{[4-HYDROXY-7-(TRIFLUOROMETHYL)-3-QUINOLYL]CARBONYL}TETRAHYDRO-1H-2-PYRROLE CARBOXYLIC ACID", "inchikey": "NGXFDFZHSQBTRM-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H13F3N2O4/c17-16(18,19)8-3-4-9-11(6-8)20-7-10(13(9)22)14(23)21-5-1-2-12(21)15(24)25/h3-4,6-7,12H,1-2,5H2,(H,20,22)(H,24,25)/t12-/m0/s1", "smiles": "OC(=O)[C@@H]1CCCN1C(=O)c2cnc3cc(ccc3c2O)C(F)(F)F"}, {"compound_id": 3233586, "pref_name": "2-AMINO-4-HYDROXYETHYLAMINOANISOLE", "inchikey": "SBUMIGFDXJIPLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O2/c1-13-9-3-2-7(6-8(9)10)11-4-5-12/h2-3,6,11-12H,4-5,10H2,1H3", "smiles": "COc1ccc(NCCO)cc1N"}, {"compound_id": 3221439, "pref_name": "2-PROPENAMIDE, N-(HYDROXYMETHYL)-2-METHYL-", "inchikey": "DNTMQTKDNSEIFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO2/c1-4(2)5(8)6-3-7/h7H,1,3H2,2H3,(H,6,8)", "smiles": "CC(=C)C(=O)NCO"}, {"compound_id": 2324323, "pref_name": "DAUNORUBICIN HYDROCHLORIDE", "inchikey": "GUGHGUXZJWAIAS-QQYBVWGSSA-N", "inchi": "InChI=1S/C27H29NO10.ClH/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;1H/t10-,14-,16-,17-,22+,27-;/m0./s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl"}, {"compound_id": 3243598, "pref_name": "PENTYL PHENOXYACETATE", "inchikey": "ALEKBMQVKFWMOR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O3/c1-2-3-7-10-15-13(14)11-16-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3", "smiles": "O=C(OCCCCC)COC=1C=CC=CC1"}, {"compound_id": 3437595, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(5-METHOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "XCOUSHQJELVFKS-OHYWOBESSA-N", "inchi": "InChI=1S/C21H25N5O5/c1-30-14-7-3-4-11-12(14)5-2-6-13(11)25-19-16-20(23-9-22-19)26(10-24-16)21-18(29)17(28)15(8-27)31-21/h3-4,7,9-10,13,15,17-18,21,27-29H,2,5-6,8H2,1H3,(H,22,23,25)/t13?,15-,17-,18-,21-/m1/s1", "smiles": "COc1cccc2C(CCCc12)Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O"}, {"compound_id": 3430990, "pref_name": "2'-HYDROXYSTEMOFOLINE", "inchikey": "WXCVDEUJZBRYIT-DOKLQMRDSA-N", "inchi": "InChI=1S/C22H29NO6/c1-5-12(24)9-21-14-6-7-23(21)13-8-15(21)28-22(14)16(13)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h10,12-16,24H,5-9H2,1-4H3/b19-18-/t10-,12-,13-,14-,15-,16+,21-,22+/m0/s1", "smiles": "CC[C@H](O)C[C@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)\\C(=C/6\\OC(=O)C(=C6OC)C)\\O[C@]5(O3)[C@H]1CCN24"}, {"compound_id": 3243491, "pref_name": "3-AMINO-4-CHLOROBENZENESULPHONYL FLUORIDE", "inchikey": "HNZYBSQZUOJCDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClFNO2S/c7-5-2-1-4(3-6(5)9)12(8,10)11/h1-3H,9H2", "smiles": "Nc1c(Cl)ccc(c1)S(=O)(=O)F"}, {"compound_id": 3219886, "pref_name": "2-[2-(DODECYLOXY)ETHOXY]ETHANOL", "inchikey": "AZLWQVJVINEILY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O3/c1-2-3-4-5-6-7-8-9-10-11-13-18-15-16-19-14-12-17/h17H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCO"}, {"compound_id": 3236055, "pref_name": "1,2,3,4,7,8-HEXACHLORODIBENZODIOXIN (1,2,3,4,7,8-H6CDD)", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H", "smiles": "ClC1=C(Cl)C=C2OC3=C(OC2=C1)C(Cl)=C(Cl)C(Cl)=C3Cl"}, {"compound_id": 3219684, "pref_name": "BICYCLO[2.2.1]HEPTANE", "inchikey": "UMRZSTCPUPJPOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2/t6-,7+", "smiles": "C1CC2CCC1C2"}, {"compound_id": 3452932, "pref_name": "2-(4-CHLOROBENZYLIDENE)-7-METHYL-3-OXO-N,5-DIPHENYL-2,3-DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "IDCTVGDJENMIDP-JWGURIENSA-N", "inchi": "InChI=1S/C27H20ClN3O2S/c1-17-23(25(32)30-21-10-6-3-7-11-21)24(19-8-4-2-5-9-19)31-26(33)22(34-27(31)29-17)16-18-12-14-20(28)15-13-18/h2-16,24H,1H3,(H,30,32)/b22-16-", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C/c3ccc(Cl)cc3)\\C2=O)c4ccccc4)C(=O)Nc5ccccc5"}, {"compound_id": 3208343, "pref_name": "ZINC21985223", "inchikey": "RCOWGILQXUPXEW-CEBPFEQASA-N", "inchi": "InChI=1S/C29H37NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h4-6,8-9,14,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/b14-4+/t24-,25+,26-,28-,29-/m0/s1", "smiles": "C[C@]12C[C@H](c3ccc(cc3)N(C)C)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(/C=C/CO)O"}, {"compound_id": 3460049, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N-(1-HYDROXY-2-METHYLPROPAN-2-YL)-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "RGYJNSUZHZTZOC-GXESYUSNSA-N", "inchi": "InChI=1S/C24H40N2O3/c1-22(2,14-27)25-21(29)18-8-7-16-15-6-9-19-24(4,13-11-20(28)26(19)5)17(15)10-12-23(16,18)3/h15-19,27H,6-14H2,1-5H3,(H,25,29)/t15-,16-,17-,18+,19+,23-,24+/m0/s1", "smiles": "CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)CO)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O"}, {"compound_id": 3249123, "pref_name": "CYCLOHEXYLMETHYL CHLOROFORMATE", "inchikey": "AOQONNCNKUWWRI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h7H,1-6H2", "smiles": "O=C(Cl)OCC1CCCCC1"}, {"compound_id": 3427538, "pref_name": "(4-METHOXYPHENYL)(3,4,5-TRIMETHOXYPHENYL)METHANONE ", "inchikey": "GGZQGMKOFKNKQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O5/c1-19-13-7-5-11(6-8-13)16(18)12-9-14(20-2)17(22-4)15(10-12)21-3/h5-10H,1-4H3", "smiles": "COc1ccc(cc1)C(=O)c2cc(OC)c(OC)c(OC)c2"}, {"compound_id": 3448367, "pref_name": "N-(4-FLUOROPHENYL)-4-(4-(3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-CARBOXAMIDE", "inchikey": "SRPDWEIUDTUWDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21Cl2FN4O2S/c1-14-22(23(31-34-14)19-7-2-16(26)12-20(19)27)21-13-35-24(30-21)15-8-10-32(11-9-15)25(33)29-18-5-3-17(28)4-6-18/h2-7,12-13,15H,8-11H2,1H3,(H,29,33)", "smiles": "Cc1onc(c2ccc(Cl)cc2Cl)c1c3csc(n3)C4CCN(CC4)C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3212643, "pref_name": "2-METHYL-4-AMINO-6-METHOXY-S-TRIAZINE", "inchikey": "NXFQWRWXEYTOTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)", "smiles": "COC1=NC(N)=NC(C)=N1"}, {"compound_id": 3201398, "pref_name": "N-(2-CARBOXYETHYL)-N-OCTYL-BETA-ALANINE", "inchikey": "YZMCEFRJPWTZMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-10-15(11-8-13(16)17)12-9-14(18)19/h2-12H2,1H3,(H,16,17)(H,18,19)", "smiles": "CCCCCCCCN(CCC(=O)O)CCC(=O)O"}, {"compound_id": 3459769, "pref_name": "(1-PHENYL-3-(THIOPHEN-3-YL)-1H-PYRAZOL-4-YL)(4-(4-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "QOYORKVFGUFOEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21F3N4OS/c26-25(27,28)19-6-8-20(9-7-19)30-11-13-31(14-12-30)24(33)22-16-32(21-4-2-1-3-5-21)29-23(22)18-10-15-34-17-18/h1-10,15-17H,11-14H2", "smiles": "FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)c3cn(nc3c4ccsc4)c5ccccc5"}, {"compound_id": 3431479, "pref_name": "DIHYDROKAWAIN", "inchikey": "VOOYTQRREPYRIW-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m0/s1", "smiles": "COC1=CC(=O)O[C@@H](CCc2ccccc2)C1"}, {"compound_id": 3247927, "pref_name": "ELEMICIN", "inchikey": "BPLQKQKXWHCZSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3", "smiles": "COc1cc(CC=C)cc(OC)c1OC"}, {"compound_id": 3217443, "pref_name": "1-NAPHTHYL A-D-GALACTOPYRANOSIDE", "inchikey": "CVAOQMBKGUKOIZ-CWVYHPPDSA-N", "inchi": "InChI=1/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-20H,8H2", "smiles": "OC[C@H]1O[C@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3216189, "pref_name": "THIOMETON", "inchikey": "OPASCBHCTNRLRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3", "smiles": "CCSCCSP(=S)(OC)OC"}, {"compound_id": 3198196, "pref_name": "1,4-DIHYDRO-1,4-METHANONAPHTHALENE", "inchikey": "IEGYXSAHRKJELM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10/c1-2-4-11-9-6-5-8(7-9)10(11)3-1/h1-6,8-9H,7H2", "smiles": "C=1C=CC2=C(C1)C3C=CC2C3"}, {"compound_id": 3239396, "pref_name": "N,N-DIETHYLHYDROXYLAMINE", "inchikey": "FVCOIAYSJZGECG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3", "smiles": "CCN(O)CC"}, {"compound_id": 3255409, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 4,5,6,7-TETRACHLORO-2-CYCLOOCTYL-", "inchikey": "BUZJUKRHYPZXHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl4NO2/c17-11-9-10(12(18)14(20)13(11)19)16(23)21(15(9)22)8-6-4-2-1-3-5-7-8/h8H,1-7H2", "smiles": "Clc1c(Cl)c(Cl)c(Cl)c2c1C(=O)N(C1CCCCCCC1)C2=O"}, {"compound_id": 3206468, "pref_name": "BENZENESULFONAMIDE, N-(1,3-DIBROMO-2-NAPHTHALENYL)-4-METHYL-", "inchikey": "UVAKNVUPXFGEIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Br2NO2S/c1-11-6-8-13(9-7-11)23(21,22)20-17-15(18)10-12-4-2-3-5-14(12)16(17)19/h2-10,20H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1c(Br)cc2ccccc2c1Br"}, {"compound_id": 3428482, "pref_name": "GALLOCATECHIN", "inchikey": "XMOCLSLCDHWDHP-SWLSCSKDSA-N", "inchi": "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1", "smiles": "O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3"}, {"compound_id": 3448110, "pref_name": "8-MESITYLDIHYDRO-1H-PYRAZOLO[1,2-C][1,3,4]OXADIAZEPINE-7,9(3H,8H)-DIONE", "inchikey": "PJZWUSROKREKKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3/c1-10-7-11(2)13(12(3)8-10)14-15(19)17-5-4-6-21-9-18(17)16(14)20/h7-8,14H,4-6,9H2,1-3H3", "smiles": "Cc1cc(C)c(C2C(=O)N3CCCOCN3C2=O)c(C)c1"}, {"compound_id": 3255031, "pref_name": "3-(TERT-BUTYL)-4-HYDROXYBENZALDEHYDE", "inchikey": "IBZZAKITZYDOFP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-11(2,3)9-6-8(7-12)4-5-10(9)13/h4-7,13H,1-3H3", "smiles": "O=CC1=CC=C(O)C(=C1)C(C)(C)C"}, {"compound_id": 3455823, "pref_name": "(S)-4-((S)-SEC-BUTYL)-2-(2-ISOPROPYL-4-METHYL-PHENOXY)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "PVTUGROUAWPLES-VOXKTVDUSA-N", "inchi": "InChI=1S/C16H26NO2PS/c1-6-13(5)15-10-18-20(21,17-15)19-16-8-7-12(4)9-14(16)11(2)3/h7-9,11,13,15H,6,10H2,1-5H3,(H,17,21)/t13-,15+,20?/m0/s1", "smiles": "CC[C@H](C)[C@H]1COP(=S)(N1)Oc2ccc(C)cc2C(C)C"}, {"compound_id": 3451638, "pref_name": "(S)-2-((2S,3S,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-3-(M-TOLYL)THIAZOLIDIN-4-ONE", "inchikey": "LXXYTGJUYVMIPX-IKSZGEOFSA-N", "inchi": "InChI=1S/C15H19NO5S/c1-8-3-2-4-9(5-8)16-11(18)7-22-15(16)14-13(20)12(19)10(6-17)21-14/h2-5,10,12-15,17,19-20H,6-7H2,1H3/t10-,12-,13+,14+,15+/m1/s1", "smiles": "Cc1cccc(c1)N2[C@@H](SCC2=O)[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O"}, {"compound_id": 3435599, "pref_name": "(E)-2-(METHOXYIMINO)-2-(2-((3-(4-METHOXYPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-N-METHYLACETAMIDE", "inchikey": "IPEGCZFQDWJSFS-NJNXFGOHSA-N", "inchi": "InChI=1S/C22H24N4O4/c1-23-22(27)21(25-29-4)18-8-6-5-7-16(18)14-30-20-13-19(24-26(20)2)15-9-11-17(28-3)12-10-15/h5-13H,14H2,1-4H3,(H,23,27)/b25-21+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(nn2C)c3ccc(OC)cc3"}, {"compound_id": 3255916, "pref_name": "CHLOROACETAMIDE", "inchikey": "VXIVSQZSERGHQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)", "smiles": "NC(=O)CCl"}, {"compound_id": 3215124, "pref_name": "SODIUM 4-HYDROXY-3-[(2-METHOXY-5-NITROPHENYL)AZO]-6-(PHENYLAMINO)NAPHTHALENE-2-SULPHONATE", "inchikey": "ZXKXYDDIJPFQNV-UHFFFAOYSA-M", "inchi": "InChI=1/C23H18N4O7S.Na/c1-34-20-10-9-17(27(29)30)13-19(20)25-26-22-21(35(31,32)33)11-14-7-8-16(12-18(14)23(22)28)24-15-5-3-2-4-6-15;/h2-13,24,28H,1H3,(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(OC)C(N=NC2=C(O)C3=CC(=CC=C3C=C2S(=O)(=O)[O-])NC=4C=CC=CC4)=C1"}, {"compound_id": 3209230, "pref_name": "3-CYCLOHEXENE-1-CARBOXYLIC ACID, 3-CYCLOHEXEN-1-YLMETHYL ESTER", "inchikey": "FJPFRSQDAFMEKD-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H20O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-3,5,12-13H,4,6-11H2/t12-,13-/m0/s1", "smiles": "O=C(OCC1CCC=CC1)C1CCC=CC1"}, {"compound_id": 3450823, "pref_name": "2-(4-CHLOROBENZYLSULFINYL)-N-(4-CHLOROPHENYL)CYCLOHEX-1-ENECARBOXAMIDE", "inchikey": "HHMWBEITGMYPCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19Cl2NO2S/c21-15-7-5-14(6-8-15)13-26(25)19-4-2-1-3-18(19)20(24)23-17-11-9-16(22)10-12-17/h5-12H,1-4,13H2,(H,23,24)", "smiles": "[O-][S+](Cc1ccc(Cl)cc1)C2=C(CCCC2)C(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3457245, "pref_name": "(S)-METHYL 2-CINNAMAMIDO-4-METHYLPENTANOATE", "inchikey": "OXFYLVKTVPTJPQ-HBWSCVEGSA-N", "inchi": "InChI=1S/C16H21NO3/c1-12(2)11-14(16(19)20-3)17-15(18)10-9-13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3,(H,17,18)/b10-9+/t14-/m0/s1", "smiles": "COC(=O)[C@H](CC(C)C)NC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3216237, "pref_name": "3-AMINO-6-CHLOROMETHYL-2-(PYRAZIN-4-OXIDE)CARBONITRILE", "inchikey": "MOTPZQHCPMUIMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5ClN4O/c7-1-4-3-11(12)6(9)5(2-8)10-4/h3H,1,9H2", "smiles": "N#CC=1N=C(C=N(=O)C1N)CCl"}, {"compound_id": 3232494, "pref_name": "4,4'-(2,4,8,10-TETRAOXASPIRO[5.5]UNDECANE-3,9-DIYL)BIS[2,6-DI-TERT-BUTYLPHENOL]", "inchikey": "PWIVQRVFDLNJPF-UHFFFAOYSA-N", "inchi": "InChI=1/C35H52O6/c1-31(2,3)23-13-21(14-24(27(23)36)32(4,5)6)29-38-17-35(18-39-29)19-40-30(41-20-35)22-15-25(33(7,8)9)28(37)26(16-22)34(10,11)12/h13-16,29-30,36-37H,17-20H2,1-12H3", "smiles": "OC=1C(=CC(=CC1C(C)(C)C)C2OCC3(CO2)COC(OC3)C=4C=C(C(O)=C(C4)C(C)(C)C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3230364, "pref_name": "4-METHYL-1-TETRADECYLPYRIDINIUM CHLORIDE", "inchikey": "ZCTSINFCZHUVLI-UHFFFAOYSA-M", "inchi": "InChI=1/C20H36N.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-18-15-20(2)16-19-21;/h15-16,18-19H,3-14,17H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=[N+](C=CC1C)CCCCCCCCCCCCCC"}, {"compound_id": 3196606, "pref_name": "4,4'-METHYLENEBIS(2-ETHYLANILINE)", "inchikey": "CBEVWPCAHIAUOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2/c1-3-14-10-12(5-7-16(14)18)9-13-6-8-17(19)15(4-2)11-13/h5-8,10-11H,3-4,9,18-19H2,1-2H3", "smiles": "CCc1cc(Cc2cc(CC)c(N)cc2)ccc1N"}, {"compound_id": 3434132, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-3-METHYLBENZOHYDRAZIDE", "inchikey": "OWEPMUXKWIQASR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O2/c1-14-9-8-12-16(13-14)18(23)21(19(2,3)4)20-17(22)15-10-6-5-7-11-15/h5-13H,1-4H3,(H,20,22)", "smiles": "Cc1cccc(c1)C(=O)N(NC(=O)c2ccccc2)C(C)(C)C"}, {"compound_id": 3451002, "pref_name": "7-HYDROXY-6-NITRO-2H-CHROMEN-2-ONE", "inchikey": "FYTIEXBLBZJANI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5NO5/c11-7-4-8-5(1-2-9(12)15-8)3-6(7)10(13)14/h1-4,11H", "smiles": "Oc1cc2OC(=O)C=Cc2cc1[N+](=O)[O-]"}, {"compound_id": 2123363, "pref_name": "CEFPROZIL", "inchikey": "WDLWHQDACQUCJR-PBFPGSCMSA-N", "inchi": "InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1", "smiles": "CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1"}, {"compound_id": 3245942, "pref_name": "VALIDAMYCIN", "inchikey": "JARYYMUOCXVXNK-CSLFJTBJSA-N", "inchi": "InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1", "smiles": "C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)CO"}, {"compound_id": 3455969, "pref_name": "4-CYANOPHENYL ETHYLCARBAMATE", "inchikey": "KNWFOTZXFDZHFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O2/c1-2-12-10(13)14-9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3,(H,12,13)", "smiles": "CCNC(=O)Oc1ccc(cc1)C#N"}, {"compound_id": 3211169, "pref_name": "DISTEARYLMETHYLAMINE", "inchikey": "VFLWKHBYVIUAMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H77N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-37H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3207588, "pref_name": "S-SARIN", "inchikey": "DYAHQFWOVKZOOW-QMMMGPOBSA-N", "inchi": "InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1", "smiles": "CC(C)OP(C)(F)=O"}, {"compound_id": 3448146, "pref_name": "6-BROMO-3-ISOBUTYL-2-METHOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "AISRYUUMDLRSJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17BrNO2PS/c1-9(2)7-14-8-10-6-11(13)4-5-12(10)16-17(14,18)15-3/h4-6,9H,7-8H2,1-3H3", "smiles": "COP1(=S)Oc2ccc(Br)cc2CN1CC(C)C"}, {"compound_id": 3456923, "pref_name": "3-[2-(2,5-DIMETHYLPHENOXYMETHYL)-ALPHA-METHOXYIMINOBENZYL]ISOXAZOLE", "inchikey": "LDNKLIYQNXAGKS-LSDHQDQOSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-14-8-9-19(15(2)12-14)24-13-16-6-4-5-7-17(16)20(22-23-3)18-10-11-25-21-18/h4-12H,13H2,1-3H3/b22-20+", "smiles": "CO\\N=C(\\c1ccon1)/c2ccccc2COc3ccc(C)cc3C"}, {"compound_id": 3207605, "pref_name": "2-METHOXY-1-[(1-METHOXYPROPAN-2-YL)OXY]PROPANE", "inchikey": "OQUIHNRSFOIOFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O3/c1-7(10-4)6-11-8(2)5-9-3/h7-8H,5-6H2,1-4H3", "smiles": "COCC(C)OCC(C)OC"}, {"compound_id": 3459604, "pref_name": "1-(3-(4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)PHENYL)-4,5-DIHYDRO-5-(4-METHOXYPHENYL)PYRAZOL-1-YL)ETHANONE", "inchikey": "YJBAGIXFEXFLHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N6O5/c1-19(35)33-28(22-7-11-25(38-2)12-8-22)15-27(30-33)21-5-13-26(14-6-21)39-18-23-17-32(31-29-23)16-20-3-9-24(10-4-20)34(36)37/h3-14,17,28H,15-16,18H2,1-2H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)C)c3ccc(OCc4cn(Cc5ccc(cc5)[N+](=O)[O-])nn4)cc3"}, {"compound_id": 3449491, "pref_name": "(R)-1-(4-CHLOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "HMZNHOXUJXXIMD-LLVKDONJSA-N", "inchi": "InChI=1S/C15H15ClN2O/c1-11(12-5-3-2-4-6-12)17-15(19)18-14-9-7-13(16)8-10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccc(Cl)cc1)c2ccccc2"}, {"compound_id": 3452686, "pref_name": "2-(4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZAMIDO)ETHYL BUTYRATE", "inchikey": "QMCOKXJSDUDKSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H36N2O4/c1-6-7-24(31)29-16-17-34-26(33)20-10-8-19(9-11-20)25(32)30-21-12-13-22-23(18-21)28(4,5)15-14-27(22,2)3/h8-13,18H,6-7,14-17H2,1-5H3,(H,29,31)(H,30,32)", "smiles": "CCCC(=O)NCCOC(=O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C"}, {"compound_id": 3460888, "pref_name": "SODIUM ANTIMONY GLUCONATE", "inchikey": "ZGFDJYDQUZAWKW-SIACPWFLSA-K", "inchi": "InChI=1S/2C6H9O7.3Na.2H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;2*1H2;;;;/q2*-3;3*+1;;;;-1;+3;+4/p-3/t2*2-,3-,4+,5-;;;;;;;;;/m11........./s1", "smiles": "O.[Na+].[Na+].[Na+].OC[C@@H](O)[C@H]1O[Sb]2(O)(O[Sb]34([O-])O[C@H]([C@H](O)CO)[C@H](O3)[C@@H](O4)C(=O)[O-])O[C@@H]1[C@@H](O2)C(=O)[O-]"}, {"compound_id": 3433488, "pref_name": "(E)-METHYL 2-CYANO-3-((DIETHOXYPHOSPHORYL)(2-FLUOROPHENYL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "YYVCUPLDEXYTFB-DTQAZKPQSA-N", "inchi": "InChI=1S/C17H22FN2O5PS/c1-5-24-26(22,25-6-2)15(12-9-7-8-10-14(12)18)20-16(27-4)13(11-19)17(21)23-3/h7-10,15,20H,5-6H2,1-4H3/b16-13+", "smiles": "CCOP(=O)(OCC)C(N\\C(=C(\\C#N)/C(=O)OC)\\SC)c1ccccc1F"}, {"compound_id": 3192943, "pref_name": "4,5-DIBROMOHEXAHYDRO-N-PHENYL-3,6-METHANOPHTHALIMIDE", "inchikey": "JNUMSHAQCAUPTM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H13Br2NO2/c16-12-8-6-9(13(12)17)11-10(8)14(19)18(15(11)20)7-4-2-1-3-5-7/h1-5,8-13H,6H2", "smiles": "O=C1N(C(=O)C2C1C3CC2C(Br)C3Br)C=4C=CC=CC4"}, {"compound_id": 3241551, "pref_name": "FLUOROBENZENE", "inchikey": "PYLWMHQQBFSUBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H", "smiles": "Fc1ccccc1"}, {"compound_id": 3450711, "pref_name": "5-(3,4,5-TRIMETHOXYPHENYL)-3-PHENYL-6-CARBETHOXY-2-CYCLOHEXEN-1-ONE", "inchikey": "BHWHIBUOEZZTCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26O6/c1-5-30-24(26)22-18(11-16(12-19(22)25)15-9-7-6-8-10-15)17-13-20(27-2)23(29-4)21(14-17)28-3/h6-10,12-14,18,22H,5,11H2,1-4H3", "smiles": "CCOC(=O)C1C(CC(=CC1=O)c2ccccc2)c3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3226452, "pref_name": "METHYL (5\u00df,7A)-7-ACETOXY-3,12-DIOXOCHOLAN-24-OATE", "inchikey": "OMMPWAYKPXWRDV-MAWLZVMFSA-N", "inchi": "InChI=1/C27H40O6/c1-15(6-9-24(31)32-5)19-7-8-20-25-21(14-23(30)27(19,20)4)26(3)11-10-18(29)12-17(26)13-22(25)33-16(2)28/h15,17,19-22,25H,6-14H2,1-5H3", "smiles": "O=C(OC1CC2CC(=O)CCC2(C)C3CC(=O)C4(C)C(CCC4C13)C(C)CCC(=O)OC)C"}, {"compound_id": 3205740, "pref_name": "BISMUTH CITRATE", "inchikey": "SBINOAIOGOUDOT-UHFFFAOYSA-K", "inchi": "InChI=1/C6H8O7.Bi.3H/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;/q;+3;;;/p-3/rC6H8O7.BiH3/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3/q;+3/p-3", "smiles": "[BiH3+3].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]"}, {"compound_id": 3244008, "pref_name": "2-ETHYL-2-(HYDROXYMETHYL)BUTYRIC ACID", "inchikey": "NGNICDYIWUGSEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-3-7(4-2,5-8)6(9)10/h8H,3-5H2,1-2H3,(H,9,10)", "smiles": "CCC(CC)(CO)C(=O)O"}, {"compound_id": 3240478, "pref_name": "ENOCITABINE", "inchikey": "SAMRUMKYXPVKPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2OC(CO)C(O)C2O"}, {"compound_id": 3216392, "pref_name": "2-HYDROXY-1,4-NAPHTHOQUINONE, SODIUM SALT", "inchikey": "SLJWCCMDGTZEGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-4H,5H2", "smiles": "[Na+].[O-]C1=CC(=O)c2ccccc2C1=O;OC1=CC(=O)C(=O)c2ccccc12;OC1=CC(=O)C2=CC=CC=C2C1=O"}, {"compound_id": 3231429, "pref_name": "5-PHENYLFURAN-2(5H)-ONE", "inchikey": "UXMKOLJFXKKWEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8O2/c11-10-7-6-9(12-10)8-4-2-1-3-5-8/h1-7,9H", "smiles": "O=C1OC(C=C1)C=2C=CC=CC2"}, {"compound_id": 3242690, "pref_name": "SULFADIAZINE HYDROXYLAMINE", "inchikey": "BHNNTIGNLIYDOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N4O3S/c15-13-8-2-4-9(5-3-8)18(16,17)14-10-11-6-1-7-12-10/h1-7,13,15H,(H,11,12,14)", "smiles": "c1cnc(nc1)NS(=O)(=O)c1ccc(cc1)NO"}, {"compound_id": 3234460, "pref_name": "C15 ALCOHOL, 4 EO, 2 PO", "inchikey": "LJINABLSWDBDRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-34-26-28(2)36-27-29(3)35-25-24-33-23-22-32-21-20-31-19-17-30/h28-30H,4-27H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCOCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3449664, "pref_name": "(2R,3S,5S)-5-((R)-2-BROMO-1-CHLOROPROPAN-2-YL)-2-(2-BROMO-1-CHLOROVINYL)-2-METHYLTETRAHYDROFURAN-3-YL ACETATE", "inchikey": "JKJDNZFOACWTKF-XKQAEUIMSA-N", "inchi": "InChI=1S/C12H16Br2Cl2O3/c1-7(17)18-10-4-9(11(2,14)6-15)19-12(10,3)8(16)5-13/h5,9-10H,4,6H2,1-3H3/b8-5-/t9-,10-,11?,12-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@H](O[C@@]1(C)\\C(=C\\Br)\\Cl)C(C)(Br)CCl"}, {"compound_id": 3430787, "pref_name": "3-(4-AMINO-7-(2-(2-(DIMETHYLAMINO)ETHYL)PHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)PHENOL", "inchikey": "MUIFSXZDNITPGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O/c1-26(2)11-10-15-6-3-4-9-19(15)27-13-18(16-7-5-8-17(28)12-16)20-21(23)24-14-25-22(20)27/h3-9,12-14,28H,10-11H2,1-2H3,(H2,23,24,25)", "smiles": "CN(C)CCc1ccccc1n2cc(c3cccc(O)c3)c4c(N)ncnc24"}, {"compound_id": 3440768, "pref_name": "(Z)-(+)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-1-(1-PHENYL)ETHYL-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDINE", "inchikey": "GSLCCWKXRCGUBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26ClN5O2/c1-4-25(13-17-10-11-20(22)23-12-17)21-19(27(28)29)14-26(15-24(21)3)16(2)18-8-6-5-7-9-18/h5-12,16H,4,13-15H2,1-3H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)C(C)c3ccccc3)[N+](=O)[O-]"}, {"compound_id": 3227333, "pref_name": "ACETAMIDE, N-(2-NITROSOPHENYL)-", "inchikey": "AEMQSBVTDQQBGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O2/c1-6(11)9-7-4-2-3-5-8(7)10-12/h2-5H,1H3,(H,9,11)", "smiles": "CC(=O)Nc1c(cccc1)N=O"}, {"compound_id": 3201246, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]BUTYL]-4-[[[3-[[[3-[(3-CYANO-4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-METHOXYPHENYL]SULFONYL]AMINO]PHENYL]SULFONYL]AMINO]-1-HYDROXY-", "inchikey": "BIBDVUONOGUEJL-UHFFFAOYSA-N", "inchi": "InChI=1/C54H58N8O9S2/c1-8-53(3,4)35-24-26-47(43(30-35)54(5,6)9-2)71-29-16-15-28-56-51(64)42-33-44(40-22-13-14-23-41(40)50(42)63)61-73(68,69)38-21-17-18-36(31-38)60-72(66,67)39-25-27-48(70-7)45(32-39)57-58-49-46(34-55)59-62(52(49)65)37-19-11-10-12-20-37/h10-14,17-27,30-33,49,60-61,63H,8-9,15-16,28-29H2,1-7H3,(H,56,64)", "smiles": "N#CC1=NN(C(=O)C1N=NC2=CC(=CC=C2OC)S(=O)(=O)NC3=CC=CC(=C3)S(=O)(=O)NC4=CC(C(=O)NCCCCOC5=CC=C(C=C5C(C)(C)CC)C(C)(C)CC)=C(O)C=6C=CC=CC46)C=7C=CC=CC7"}, {"compound_id": 3196761, "pref_name": "(4AALPHA,7ALPHA,8ABETA)-3,4,4A,7,8,8A-HEXAHYDRO-3,3,6,7-TETRAMETHYL-1H-2-BENZOPYRAN", "inchikey": "HIHXXYCXFIAFGQ-SRVKXCTJSA-N", "inchi": "InChI=1S/C13H22O/c1-9-5-11-7-13(3,4)14-8-12(11)6-10(9)2/h5,10-12H,6-8H2,1-4H3/t10-,11+,12-/m1/s1", "smiles": "CC1CC2COC(C)(C)CC2C=C1C"}, {"compound_id": 3451431, "pref_name": "1,3-BIS(3,5-DIMETHYL-1-(4-NITROPHENYL)-PYRAZOL-4-YL)BENZENE", "inchikey": "WRAYHJFGLZAPHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N6O4/c1-17-27(19(3)31(29-17)23-8-12-25(13-9-23)33(35)36)21-6-5-7-22(16-21)28-18(2)30-32(20(28)4)24-10-14-26(15-11-24)34(37)38/h5-16H,1-4H3", "smiles": "Cc1nn(c(C)c1c2cccc(c2)c3c(C)nn(c3C)c4ccc(cc4)[N+](=O)[O-])c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3430083, "pref_name": "2-(6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-YL)ETHYL ACETATE", "inchikey": "AWNOGHRWORTNEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3", "smiles": "CC(=O)OCCC1=CCC2CC1C2(C)C"}, {"compound_id": 3429037, "pref_name": "5-(4-METHOXY-PHENYL)-7-PHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YLAMINE ", "inchikey": "KOFGCEDKGQUYDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O/c1-24-15-9-7-13(8-10-15)16-11-23(14-5-3-2-4-6-14)19-17(16)18(20)21-12-22-19/h2-12H,1H3,(H2,20,21,22)", "smiles": "COc1ccc(cc1)c2cn(c3ccccc3)c4ncnc(N)c24"}, {"compound_id": 3233268, "pref_name": "BENZENESULFONYL CHLORIDE, 4,4'-OXYBIS-", "inchikey": "HJKXLQIPODSWMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O5S2/c13-20(15,16)11-5-1-9(2-6-11)19-10-3-7-12(8-4-10)21(14,17)18/h1-8H", "smiles": "ClS(=O)(=O)c1ccc(Oc2ccc(cc2)S(=O)(=O)Cl)cc1"}, {"compound_id": 3221053, "pref_name": "PYRIMIDINE, 2,4-DICHLORO-5-METHYL-", "inchikey": "DQXNTSXKIUZJJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4Cl2N2/c1-3-2-8-5(7)9-4(3)6/h2H,1H3", "smiles": "Cc1cnc(Cl)nc1Cl"}, {"compound_id": 3436059, "pref_name": "4-(4-(7-CHLOROQUINOLIN-4-YLAMINO)-2-HYDROXYBENZYLAMINO)BENZOIC ACID", "inchikey": "DMEXWQAECZPMOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18ClN3O3/c24-16-4-8-19-20(9-10-25-21(19)11-16)27-18-7-3-15(22(28)12-18)13-26-17-5-1-14(2-6-17)23(29)30/h1-12,26,28H,13H2,(H,25,27)(H,29,30)", "smiles": "OC(=O)c1ccc(NCc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2O)cc1"}, {"compound_id": 3223002, "pref_name": "1,2,3,4-TETRACHLORO-5,6-DINITROBENZENE", "inchikey": "XDIPOBQVBXLETD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Cl4N2O4/c7-1-2(8)4(10)6(12(15)16)5(3(1)9)11(13)14", "smiles": "[O-][N+](=O)c1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+](=O)[O-]"}, {"compound_id": 3460152, "pref_name": "1-AMINO-3-[2-(4-METHOXYPHENOXY)QUINOLIN-3-YL]-7-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "QRNJJWANAZJCGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20N6O2/c1-17-7-12-26-25(13-17)34-29-23(16-32)27(22(15-31)28(33)36(26)29)21-14-18-5-3-4-6-24(18)35-30(21)38-20-10-8-19(37-2)9-11-20/h3-14H,33H2,1-2H3", "smiles": "COc1ccc(Oc2nc3ccccc3cc2c4c(C#N)c(N)n5c6ccc(C)cc6nc5c4C#N)cc1"}, {"compound_id": 3242787, "pref_name": "BENZ[J]ACEANTHRYLENE, 1,2-DIHYDRO-", "inchikey": "KVFJBIQWENJTDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-8,10,12H,9,11H2", "smiles": "C1Cc2c3c1cccc3cc1c3ccccc3ccc21"}, {"compound_id": 3222171, "pref_name": "2-(1-HYDROXYBUTYL)CYCLOHEXANOL", "inchikey": "QWTGFHHCNFIYOC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-2-5-9(11)8-6-3-4-7-10(8)12/h8-12H,2-7H2,1H3", "smiles": "OC(CCC)C1CCCCC1O"}, {"compound_id": 3256413, "pref_name": "INDOXYL", "inchikey": "PCKPVGOLPKLUHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H", "smiles": "c1ccc2c(c1)c(c[nH]2)O"}, {"compound_id": 3436362, "pref_name": "1-(1,3-DIMETHYL-2,4,6-PYRIMIDINETRIONE-5-YL)-2,3-DIBROMO-3-(4-OXO-4H-1-BENZOPYRAN-3-YL)PROPAN-1-ONE", "inchikey": "MQOQWGWTPNOTFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Br2N2O6/c1-21-16(25)11(17(26)22(2)18(21)27)15(24)13(20)12(19)9-7-28-10-6-4-3-5-8(10)14(9)23/h3-7,11-13H,1-2H3", "smiles": "CN1C(=O)C(C(=O)C(Br)C(Br)C2=COc3ccccc3C2=O)C(=O)N(C)C1=O"}, {"compound_id": 3208492, "pref_name": "2-[[[[2-METHYL-5-[[[4-[METHYL[(NONAFLUOROBUTYL)SULPHONYL]AMINO]BUTOXY]CARBONYL]AMINO]PHENYL]AMINO]CARBONYL]OXY]PROPYL METHACRYLATE", "inchikey": "XQSZCZOJXPNZGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H30F9N3O8S/c1-14(2)19(38)44-13-16(4)45-21(40)36-18-12-17(9-8-15(18)3)35-20(39)43-11-7-6-10-37(5)46(41,42)25(33,34)23(28,29)22(26,27)24(30,31)32/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,35,39)(H,36,40)", "smiles": "O=C(OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC1=CC=C(C(=C1)NC(=O)OC(C)COC(=O)C(=C)C)C"}, {"compound_id": 3262081, "pref_name": "CYCLOPENTANEETHANOL", "inchikey": "JEXQWCBPEWHFKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c8-6-5-7-3-1-2-4-7/h7-8H,1-6H2", "smiles": "OCCC1CCCC1"}, {"compound_id": 3439817, "pref_name": "(5-ETHYL-1,3,4-THIADIAZOL-2-YL)CARBONOHYDRAZONOYL DICYANIDE", "inchikey": "WVAKDHXXKLUVPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N6S/c1-2-6-11-13-7(14-6)12-10-5(3-8)4-9/h2H2,1H3,(H,12,13)", "smiles": "CCc1nnc(NN=C(C#N)C#N)s1"}, {"compound_id": 3248829, "pref_name": "(2S)-2-AMINO-5-[[(2R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-[(3-PHENYLOXIRAN-2-YL)METHYLSULFANYL]PROPAN-2-YL]AMINO]-5-OXOPENTANOIC ACID", "inchikey": "QYYOHGIHNQSSFZ-YRFCHQJDSA-N", "inchi": "InChI=1S/C19H25N3O7S/c20-12(19(27)28)6-7-15(23)22-13(18(26)21-8-16(24)25)9-30-10-14-17(29-14)11-4-2-1-3-5-11/h1-5,12-14,17H,6-10,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t12-,13-,14?,17?/m0/s1", "smiles": "c1ccc(cc1)C1C(CSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O1"}, {"compound_id": 3453362, "pref_name": "4-METHYL-3-NITRO-N-(4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "POOOQGOAMUWLJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O6S/c1-9-2-7-12(8-13(9)16(19)20)23(21,22)14-10-3-5-11(6-4-10)15(17)18/h2-8,14H,1H3", "smiles": "Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3437337, "pref_name": "2-(2-CHLOROPHENYL)-3-METHYL-4H-CHROMEN-4-ONE", "inchikey": "SOQDGVJNSPAJQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClO2/c1-10-15(18)12-7-3-5-9-14(12)19-16(10)11-6-2-4-8-13(11)17/h2-9H,1H3", "smiles": "CC1=C(Oc2ccccc2C1=O)c3ccccc3Cl"}, {"compound_id": 3254212, "pref_name": "MYO-INOSITOL, HEXAKIS(DIHYDROGEN PHOSPHATE), DODECASODIUM SALT", "inchikey": "IMQLKJBTEOYOSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-][P]([O-])(=O)OC1C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C1O[P]([O-])([O-])=O;[Mg++].O[P](O)(=O)OC1C(O[P](O)(O)=O)C(O[P](O)(O)=O)C(O[P]([O-])([O-])=O)C(O[P](O)(O)=O)C1O[P](O)(O)=O;[Mg++].[Ca++].[O-][P]([O-])(=O)OC1C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C1O[P]([O-])([O-])=O;[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-][P]([O-])(=O)OC1C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C(O[P]([O-])([O-])=O)C1O[P]([O-])([O-])=O"}, {"compound_id": 3200896, "pref_name": "CYCLOPENTEN-2-ONE", "inchikey": "BZKFMUIJRXWWQK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2", "smiles": "O=C1C=CCC1"}, {"compound_id": 3240528, "pref_name": "5-CHLORO-7-[[4-[ETHYL(2-HYDROXYETHYL)AMINO]-2-BENZYL]AZO]-1,3-DIMETHYL-1H-BENZIMIDAZOLIUM CHLORIDE", "inchikey": "CZTKUFXNPXMOQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN5O/c1-5-26(10-11-27)15-6-8-17(14(2)12-15)22-23-18-9-7-16(21)19-20(18)25(4)13-24(19)3/h6-9,12-13,27H,5,10-11H2,1-4H3/q+1", "smiles": "[Cl-].CCN(CCO)c1ccc(N=Nc2ccc(Cl)c3c2n(C)c[n+]3C)c(C)c1"}, {"compound_id": 3435152, "pref_name": "ISOXAZOLOPODOPHYLLOL", "inchikey": "SNIJRHNOOMNBMQ-AUSJPIAWSA-N", "inchi": "InChI=1S/C22H23NO7/c1-25-18-4-11(5-19(26-2)22(18)27-3)20-12-6-16-17(29-10-28-16)7-13(12)21-15(9-30-23-21)14(20)8-24/h4-7,14-15,20,24H,8-10H2,1-3H3/t14-,15-,20+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H](CO)[C@@H]3CON=C3c4cc5OCOc5cc24"}, {"compound_id": 3230347, "pref_name": "ARFENDAZAM", "inchikey": "NXJWVCHVPUCWJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClN2O3/c1-2-24-18(23)20-11-10-17(22)21(14-6-4-3-5-7-14)16-12-13(19)8-9-15(16)20/h3-9,12H,2,10-11H2,1H3", "smiles": "CCOC(=O)N1CCC(=O)N(c2ccccc2)c2c1ccc(Cl)c2"}, {"compound_id": 3216994, "pref_name": "3-CHLORODIHYDRO-3,5-DIMETHYL-5-PHENYLFURAN-2(3H)-ONE", "inchikey": "AIOSGNIKZIVZJX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13ClO2/c1-11(13)8-12(2,15-10(11)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3", "smiles": "O=C1OC(C=2C=CC=CC2)(C)CC1(Cl)C"}, {"compound_id": 3444539, "pref_name": "1-PYRROLIDINYL-3-(2-METHYL QUINAZOLIN-3-YL-4(3H)-ONE)THIOUREA", "inchikey": "GYRFQTWSIOFTOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4OS/c1-10-15-12-7-3-2-6-11(12)13(19)18(10)16-14(20)17-8-4-5-9-17/h2-9H,1H3,(H,16,20)", "smiles": "CC1=Nc2ccccc2C(=O)N1NC(=S)n3cccc3"}, {"compound_id": 3252893, "pref_name": "DIHYDRO-3-COUMARIC ACID", "inchikey": "QVWAEZJXDYOKEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)", "smiles": "OC(=O)CCc1cc(O)ccc1"}, {"compound_id": 3450520, "pref_name": "4-(3,4-DIFLUOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "DZULBMRIQLPWFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9F2NO/c15-12-6-5-9(7-13(12)16)14-11-4-2-1-3-10(11)8-18-17-14/h1-7H,8H2", "smiles": "Fc1ccc(cc1F)C2=NOCc3ccccc23"}, {"compound_id": 3253612, "pref_name": "2-METHYLTETRADECYL ACRYLATE", "inchikey": "UHSGJVXENOKVTE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34O2/c1-4-6-7-8-9-10-11-12-13-14-15-17(3)16-20-18(19)5-2/h5,17H,2,4,6-16H2,1,3H3", "smiles": "O=C(OCC(C)CCCCCCCCCCCC)C=C"}, {"compound_id": 3451230, "pref_name": "3-[2-(BENZYLAMINO)ETHYLAMINO]-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "JXPZNVASAPGAMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4O/c28-23-20-13-7-8-14-21(20)26-22(19-11-5-2-6-12-19)27(23)25-16-15-24-17-18-9-3-1-4-10-18/h1-14,24-25H,15-17H2", "smiles": "O=C1N(NCCNCc2ccccc2)C(=Nc3ccccc13)c4ccccc4"}, {"compound_id": 3253924, "pref_name": "2-[[[[2-METHYL-5-[[[4-[METHYL[(TRIDECAFLUOROHEXYL)SULPHONYL]AMINO]BUTOXY]CARBONYL]AMINO]PHENYL]AMINO]CARBONYL]OXY]PROPYL METHACRYLATE", "inchikey": "SZKQXLQBQOMQBW-UHFFFAOYSA-N", "inchi": "InChI=1/C27H30F13N3O8S/c1-14(2)19(44)50-13-16(4)51-21(46)42-18-12-17(9-8-15(18)3)41-20(45)49-11-7-6-10-43(5)52(47,48)27(39,40)25(34,35)23(30,31)22(28,29)24(32,33)26(36,37)38/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,41,45)(H,42,46)", "smiles": "O=C(OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC1=CC=C(C(=C1)NC(=O)OC(C)COC(=O)C(=C)C)C"}, {"compound_id": 3441064, "pref_name": "METHYL 3,5-DIBROMOBENZOATE", "inchikey": "GSMAWUZTAIOCPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3", "smiles": "COC(=O)c1cc(Br)cc(Br)c1"}, {"compound_id": 3431837, "pref_name": "N'-((4-OXO-4H-CHROMEN-3-YL)METHYLENE)BUTYROHYDRAZIDE", "inchikey": "JQDLFGVCTCCRDJ-OVCLIPMQSA-N", "inchi": "InChI=1S/C14H14N2O3/c1-2-5-13(17)16-15-8-10-9-19-12-7-4-3-6-11(12)14(10)18/h3-4,6-9H,2,5H2,1H3,(H,16,17)/b15-8+", "smiles": "CCCC(=O)N\\N=C\\C1=COc2ccccc2C1=O"}, {"compound_id": 3429941, "pref_name": "(3S)-BUTYLPHTHALIDE", "inchikey": "HJXMNVQARNZTEE-NSHDSACASA-N", "inchi": "InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1", "smiles": "CCCC[C@@H]1OC(=O)c2ccccc12"}, {"compound_id": 3254771, "pref_name": "(-)-ISOPULEGOL", "inchikey": "ZYTMANIQRDEHIO-UTLUCORTSA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1", "smiles": "C[C@@H]1CC[C@H]([C@@H](O)C1)C(C)=C"}, {"compound_id": 3249454, "pref_name": "1-ETHOXY-2,3-DIFLUOROBENZENE", "inchikey": "AVOGLGBKOFOSBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8F2O/c1-2-11-7-5-3-4-6(9)8(7)10/h3-5H,2H2,1H3", "smiles": "CCOc1cccc(c1F)F"}, {"compound_id": 3460364, "pref_name": "2-(9-ETHYL-9H-CARBAZOL-3-YLAMINO)-2-OXOETHYL MORPHOLINE-4-CARBODITHIOATE", "inchikey": "YCQICSQYZCCLMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O2S2/c1-2-24-18-6-4-3-5-16(18)17-13-15(7-8-19(17)24)22-20(25)14-28-21(27)23-9-11-26-12-10-23/h3-8,13H,2,9-12,14H2,1H3,(H,22,25)", "smiles": "CCn1c2ccccc2c3cc(NC(=O)CSC(=S)N4CCOCC4)ccc13"}, {"compound_id": 3227085, "pref_name": "2-(2-PYRIDYL)ETHYLIDINE-1,1-BISPHOSPHONATE", "inchikey": "NGMZSXZBZNXBGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)5-6-3-1-2-4-8-6/h1-4,7H,5H2,(H2,9,10,11)(H2,12,13,14)", "smiles": "O[P](O)(=O)C(Cc1ccccn1)[P](O)(O)=O"}, {"compound_id": 3258446, "pref_name": "VINCININE", "inchikey": "JSPRBHQBWMFUOZ-HJNYFJLDSA-N", "inchi": "InChI=1S/C22H26N2O5/c1-13(25)21-8-4-9-23-10-7-16-15-6-5-14(28-2)11-17(15)24(18(16)19(21)23)22(27,12-21)20(26)29-3/h5-6,11,19,27H,4,7-10,12H2,1-3H3/t19-,21+,22+/m1/s1", "smiles": "CC(=O)[C@]12CCCN3CCc4c5ccc(cc5n(c4[C@H]23)[C@](C1)(C(=O)OC)O)OC"}, {"compound_id": 3250213, "pref_name": "BENZENAMINE, 4,4'-METHYLENEBIS[2,6-DICHLORO-", "inchikey": "YZHBFXOFILAJSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl4N2/c14-8-2-6(3-9(15)12(8)18)1-7-4-10(16)13(19)11(17)5-7/h2-5H,1,18-19H2", "smiles": "Nc1c(Cl)cc(Cc2cc(Cl)c(N)c(Cl)c2)cc1Cl"}, {"compound_id": 3437171, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-6-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "WZOCITDKIJDZHG-BWZSZYTASA-N", "inchi": "InChI=1S/C21H25N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-24-16-19(22-10-23-20(16)26)25-14-7-3-6-12-4-1-2-5-13(12)8-14/h1-2,4-5,10-11,14-15,17-18,21,27-29H,3,6-9H2,(H,22,23,25)/t14?,15-,17-,18-,21-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCc5ccccc5C4)ncnc23"}, {"compound_id": 3199010, "pref_name": "2-CHLORO-5-TRICHLOROMETHYLPYRIDINE", "inchikey": "VLJIVLGVKMTBOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl4N/c7-5-2-1-4(3-11-5)6(8,9)10/h1-3H", "smiles": "Clc1ccc(cn1)C(Cl)(Cl)Cl"}, {"compound_id": 3235078, "pref_name": "BENZENE-1,2,4-TRICARBONYL TRICHLORIDE", "inchikey": "CJPIDIRJSIUWRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H3Cl3O3/c10-7(13)4-1-2-5(8(11)14)6(3-4)9(12)15/h1-3H", "smiles": "O=C(Cl)C1=CC=C(C(=O)Cl)C(=C1)C(=O)Cl"}, {"compound_id": 3209655, "pref_name": "2-CYANO-3-(DIPHENYLAMINO)ACRYLAMIDE", "inchikey": "HYQLALBKHYJQKD-SEYXRHQNSA-N", "inchi": "InChI=1/C16H13N3O/c17-11-13(16(18)20)12-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,12H,(H2,18,20)", "smiles": "N#CC(=CN(C=1C=CC=CC1)C=2C=CC=CC2)C(=O)N"}, {"compound_id": 3199047, "pref_name": "6-HYDROXYETODOLAC", "inchikey": "GQHWDDBALZVXBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4/c1-3-10-7-11(19)8-13-12-5-6-22-17(4-2,9-14(20)21)16(12)18-15(10)13/h7-8,18-19H,3-6,9H2,1-2H3,(H,20,21)", "smiles": "CCc1cc(cc2c3CCOC(CC)(CC(=O)O)c3[nH]c12)O"}, {"compound_id": 3459418, "pref_name": "(5Z)-2-(BENZODTHIAZOL-2-YLIMINO)-5-((1-METHYL-5-NITRO-1HIMIDAZOL-2-YL)METHYLENE)THIAZOLIDIN-4-ONE", "inchikey": "RUFDUSQRVSLRGT-WQLSENKSSA-N", "inchi": "InChI=1S/C16H11N5O3S2/c1-20-9(6-7-13(20)21(23)24)8-12-14(22)18-16(26-12)19-15-17-10-4-2-3-5-11(10)25-15/h2-8H,1H3,(H,17,18,19,22)/b12-8-", "smiles": "Cn1c(\\C=C\\2/S\\C(=N\\c3nc4ccccc4s3)\\NC2=O)ccc1[N+](=O)[O-]"}, {"compound_id": 3450567, "pref_name": "ISOPROPYL 2-(1-(CYCLOHEXYL(METHYL)CARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLPENTANOATE", "inchikey": "GIBIVAMLJSZRFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32N4O5S/c1-13(2)11-16(17(24)28-14(3)4)29(26,27)18-20-12-23(21-18)19(25)22(5)15-9-7-6-8-10-15/h12-16H,6-11H2,1-5H3", "smiles": "CC(C)CC(C(=O)OC(C)C)S(=O)(=O)c1ncn(n1)C(=O)N(C)C2CCCCC2"}, {"compound_id": 3222185, "pref_name": "2-[2-[[5-BROMO-3-(2-CARBOXYETHYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUTEN-1-YL]-3-ETHYL-5,6-DIMETHYLBENZOTHIAZOLIUM IODIDE", "inchikey": "ZDHQPVVLXPNUHD-UHFFFAOYSA-N", "inchi": "InChI=1/C26H27BrN2O2S2.HI/c1-5-18(13-24-28(6-2)20-11-16(3)17(4)12-23(20)33-24)14-25-29(10-9-26(30)31)21-15-19(27)7-8-22(21)32-25;/h7-8,11-15H,5-6,9-10H2,1-4H3;1H", "smiles": "[I-].O=C(O)CCN1C(SC2=CC=C(Br)C=C21)=CC(=CC=3SC=4C=C(C(=CC4[N+]3CC)C)C)CC"}, {"compound_id": 3252236, "pref_name": "3-FLUORO-D-(2-2H)ALANINE", "inchikey": "UYTSRQMXRROFPU-LIIDHCAMSA-N", "inchi": "InChI=1S/C3H6FNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1/i2D", "smiles": "N[C@](CF)(C(O)=O)[2H]"}, {"compound_id": 3225249, "pref_name": "6-ETHOXY-2-(6-ETHOXY-3-OXOBENZO[B]THIEN-2(3H)-YLIDENE)BENZO[B]THIOPHENE-3(2H)-ONE", "inchikey": "VMXWZRNWXZSSCE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16O4S2/c1-3-23-11-5-7-13-15(9-11)25-19(17(13)21)20-18(22)14-8-6-12(24-4-2)10-16(14)26-20/h5-10H,3-4H2,1-2H3", "smiles": "O=C1C(SC2=CC(OCC)=CC=C12)=C3SC4=CC(OCC)=CC=C4C3=O"}, {"compound_id": 3208025, "pref_name": "MECLONAZEPAM", "inchikey": "LMUVYJCAFWGNSY-VIFPVBQESA-N", "inchi": "InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1", "smiles": "C[C@H]1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3Cl)[N+](=O)[O-]"}, {"compound_id": 3452143, "pref_name": "8-CHLORO-6,7-DIMETHYLNAPHTHALENE-1,2,4,5-TETRAYL TETRAACETATE", "inchikey": "WRHMYEUDUYTPRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClO8/c1-8-9(2)19(28-12(5)24)16-14(26-10(3)22)7-15(27-11(4)23)20(29-13(6)25)17(16)18(8)21/h7H,1-6H3", "smiles": "CC(=O)Oc1cc(OC(=O)C)c2c(OC(=O)C)c(C)c(C)c(Cl)c2c1OC(=O)C"}, {"compound_id": 3230717, "pref_name": "1,5-DIAMINO-2,4,6,8-TETRABROMOANTHRAQUINONE", "inchikey": "KNOYUKKOVLJJRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6Br4N2O2/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2H,19-20H2", "smiles": "Nc1c2C(=O)c3c(c(N)c(Br)cc3Br)C(=O)c2c(Br)cc1Br"}, {"compound_id": 3457890, "pref_name": "ETHYL 2-[2-(4,5-DIMETHYL-1-(P-TOLYLAMINO)-1H-IMIDAZOL-2-YLTHIO)ACETAMIDO]THIAZOLE-4-CARBOXYLATE", "inchikey": "MNZIXDQUHWHCIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5O3S2/c1-5-28-18(27)16-10-29-19(22-16)23-17(26)11-30-20-21-13(3)14(4)25(20)24-15-8-6-12(2)7-9-15/h6-10,24H,5,11H2,1-4H3,(H,22,23,26)", "smiles": "CCOC(=O)c1csc(NC(=O)CSc2nc(C)c(C)n2Nc3ccc(C)cc3)n1"}, {"compound_id": 3238566, "pref_name": "N,N-BIS(2,3-EPOXYPROPYL)ISOPROPYLAMINE", "inchikey": "DXAUPHVMJXKRRE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NO2/c1-7(2)10(3-8-5-11-8)4-9-6-12-9/h7-9H,3-6H2,1-2H3", "smiles": "O1CC1CN(CC2OC2)C(C)C"}, {"compound_id": 2123146, "pref_name": "BECLOMETHASONE DIPROPIONATE", "inchikey": "KUVIULQEHSCUHY-XYWKZLDCSA-N", "inchi": "InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1", "smiles": "CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C"}, {"compound_id": 3196171, "pref_name": "CYANTHOATE", "inchikey": "TWDJIKFUVRYBJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N2O4PS/c1-5-15-17(14,16-6-2)18-7-9(13)12-10(3,4)8-11/h5-7H2,1-4H3,(H,12,13)", "smiles": "CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N"}, {"compound_id": 3460401, "pref_name": "2,4,7-TRIOXO-N'-[(4-PHENYLPIPERAZIN-1-YL)ACETYL]-1,2,3,4,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDINE-5-CARBOHYDRAZIDE", "inchikey": "IMUFSNLUYXPQJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N7O5/c28-14-10-13(16-17(21-14)22-20(32)23-19(16)31)18(30)25-24-15(29)11-26-6-8-27(9-7-26)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,24,29)(H,25,30)(H3,21,22,23,28,31,32)", "smiles": "O=C(CN1CCN(CC1)c2ccccc2)NNC(=O)C3=CC(=O)NC4=C3C(=O)NC(=O)N4"}, {"compound_id": 2125224, "pref_name": "SELEXIPAG", "inchikey": "QXWZQTURMXZVHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)", "smiles": "CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1"}, {"compound_id": 3429350, "pref_name": "2-[4-(4-ACETYL-4'-CHLOROBIPHENYL-2-YLMETHOXY)PHENYL]-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "BURHZYQNFRNJRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H31ClN2O4/c1-22(39)25-11-17-31(23-7-13-28(36)14-8-23)27(19-25)21-42-30-15-9-24(10-16-30)34-37-32-20-26(35(40)41)12-18-33(32)38(34)29-5-3-2-4-6-29/h7-20,29H,2-6,21H2,1H3,(H,40,41)", "smiles": "CC(=O)c1ccc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3242508, "pref_name": "BIS{2-[2-(PROPAN-2-YL)-1,3-OXAZOLIDIN-3-YL]ETHYL} HEXANE-1,6-DIYLBISCARBAMATE", "inchikey": "KQYKAMMEDGWORJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46N4O6/c1-19(2)21-27(11-15-31-21)13-17-33-23(29)25-9-7-5-6-8-10-26-24(30)34-18-14-28-12-16-32-22(28)20(3)4/h19-22H,5-18H2,1-4H3,(H,25,29)(H,26,30)", "smiles": "CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C"}, {"compound_id": 3262106, "pref_name": "(E)-HEPT-2-ENYL ISOVALERATE", "inchikey": "ACRNCNWXWBBKGP-BQYQJAHWSA-N", "inchi": "InChI=1/C12H22O2/c1-4-5-6-7-8-9-14-12(13)10-11(2)3/h7-8,11H,4-6,9-10H2,1-3H3", "smiles": "O=C(OCC=CCCCC)CC(C)C"}, {"compound_id": 3236182, "pref_name": "3-(TRIETHOXYSILYL)PROPIONONITRILE", "inchikey": "GBQYMXVQHATSCC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-7,9H2,1-3H3", "smiles": "N#CCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3202313, "pref_name": "NEBRACETAM", "inchikey": "LCAFGJGYCUMTGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2", "smiles": "NCC1CN(Cc2ccccc2)C(=O)C1"}, {"compound_id": 3250488, "pref_name": "DEPRODONE", "inchikey": "KQZSMOGWYFPKCH-UJPCIWJBSA-N", "inchi": "InChI=1/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)C)C4(C)CC(O)C32)C"}, {"compound_id": 2320885, "pref_name": "OXIRACETAM", "inchikey": "IHLAQQPQKRMGSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)", "smiles": "NC(=O)CN1CC(O)CC1=O"}, {"compound_id": 3457062, "pref_name": "6-(2-(METHYLTHIO)ETHYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "GJEFHCFGFFMECR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO3S3/c1-14-6-7-15-9-5-3-4-8(10-9)13-16(2,11)12/h3-5H,6-7H2,1-2H3", "smiles": "CSCCSc1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3434747, "pref_name": "N-((2,2-DIMETHYL-2H-CHROMEN-7-YL)METHYL)PROPAN-2-AMINE HYDROCHLORIDE", "inchikey": "AMRBEYLOCVADKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO.ClH/c1-11(2)16-10-12-5-6-13-7-8-15(3,4)17-14(13)9-12;/h5-9,11,16H,10H2,1-4H3;1H", "smiles": "Cl.CC(C)NCc1ccc2C=CC(C)(C)Oc2c1"}, {"compound_id": 3214045, "pref_name": "(TETRACHLORO-1,3-PHENYLENE)BIS(METHYLENE) BISMETHACRYLATE", "inchikey": "XSMFIBMPIFMHOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl4O4/c1-7(2)15(21)23-5-9-11(17)10(6-24-16(22)8(3)4)13(19)14(20)12(9)18/h1,3,5-6H2,2,4H3", "smiles": "CC(=C)C(=O)OCc1c(Cl)c(COC(=O)C(=C)C)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3453105, "pref_name": "4-((4-((4-CHLOROPHENYL)(PHENYL)METHYL)PIPERAZIN-1-YL)METHYL)-2-(2-(P-TOLYLOXYMETHYL)PHENYL)THIAZOLE", "inchikey": "XGZNTWHKFBUAJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H34ClN3OS/c1-26-11-17-32(18-12-26)40-24-29-9-5-6-10-33(29)35-37-31(25-41-35)23-38-19-21-39(22-20-38)34(27-7-3-2-4-8-27)28-13-15-30(36)16-14-28/h2-18,25,34H,19-24H2,1H3", "smiles": "Cc1ccc(OCc2ccccc2c3nc(CN4CCN(CC4)C(c5ccccc5)c6ccc(Cl)cc6)cs3)cc1"}, {"compound_id": 3244740, "pref_name": "MELLITIC ACID", "inchikey": "YDSWCNNOKPMOTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)", "smiles": "OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O"}, {"compound_id": 3433076, "pref_name": "N-(4-(5-(BROMOMETHYL)-4,5-DIHYDROISOXAZOL-3-YL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "LUZXJWSFDYIWLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrF2N3O3/c19-9-12-8-15(24-27-12)10-4-6-11(7-5-10)22-18(26)23-17(25)16-13(20)2-1-3-14(16)21/h1-7,12H,8-9H2,(H2,22,23,25,26)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)C3=NOC(CBr)C3"}, {"compound_id": 3238900, "pref_name": "4-METHYL-9H-THIOXANTHEN-9-ONE", "inchikey": "IXBNDVAWTMCRPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10OS/c1-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(9)11/h2-8H,1H3", "smiles": "Cc1cccc2c1sc1ccccc1c2=O"}, {"compound_id": 3223882, "pref_name": "1-ETHOXY-4-METHYLNON-1-ENE", "inchikey": "XEPRCDNMZKXCAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-4-6-7-9-12(3)10-8-11-13-5-2/h8,11-12H,4-7,9-10H2,1-3H3", "smiles": "O(C=CCC(C)CCCCC)CC"}, {"compound_id": 3437799, "pref_name": "ISO-PROPYL,TERT-BUTYL-1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "JTMXDNLBHNHBSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34N4O4S/c1-15(2)33-23(31)20-16(3)28-17(4)21(24(32)34-26(5,6)7)22(20)19-14-27-25(35-8)30(19)29-18-12-10-9-11-13-18/h9-15,22,28-29H,1-8H3", "smiles": "CSc1ncc(C2C(=C(C)NC(=C2C(=O)OC(C)(C)C)C)C(=O)OC(C)C)n1Nc3ccccc3"}, {"compound_id": 3228020, "pref_name": "4-[[5-[(DIMETHYLAMINO)SULPHONYL]-2-METHYLPHENYL]AZO]-3-HYDROXY-N-(2-METHOXYPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "KXQNANMZAQKYPV-UHFFFAOYSA-N", "inchi": "InChI=1/C27H26N4O5S/c1-17-13-14-19(37(34,35)31(2)3)16-23(17)29-30-25-20-10-6-5-9-18(20)15-21(26(25)32)27(33)28-22-11-7-8-12-24(22)36-4/h5-16,32H,1-4H3,(H,28,33)", "smiles": "O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4C)S(=O)(=O)N(C)C)=C2O"}, {"compound_id": 3223382, "pref_name": "BUTYL (9Z,12Z)-OCTADECA-9,12-DIENOATE", "inchikey": "SVGGKWILBMPIJV-UTJQPWESSA-N", "inchi": "InChI=1/C22H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h9-10,12-13H,3-8,11,14-21H2,1-2H3", "smiles": "O=C(OCCCC)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3224207, "pref_name": "TETRAHYDRO-A-PENTYLFURAN-2-METHANOL", "inchikey": "SZXJOXHALDXHPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h9-11H,2-8H2,1H3", "smiles": "OC(CCCCC)C1OCCC1"}, {"compound_id": 3432706, "pref_name": "(2E)-3-(2-CHLORO-7-METHYLQUINOLIN-3-YL)-1-(5-METHYLTHIEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "QNVABWJYISHLOW-VOTSOKGWSA-N", "inchi": "InChI=1S/C18H14ClNOS/c1-11-3-5-13-10-14(18(19)20-15(13)9-11)6-7-16(21)17-8-4-12(2)22-17/h3-10H,1-2H3/b7-6+", "smiles": "Cc1ccc2cc(\\C=C\\C(=O)c3ccc(C)s3)c(Cl)nc2c1"}, {"compound_id": 3257111, "pref_name": "\u00df,6-DIMETHYL-7-OXABICYCLO[4.1.0]HEPTANE-3-ETHYL ACETATE", "inchikey": "LWMUTALNLTUMKC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O3/c1-8(7-14-9(2)13)10-4-5-12(3)11(6-10)15-12/h8,10-11H,4-7H2,1-3H3", "smiles": "O=C(OCC(C)C1CCC2(OC2C1)C)C"}, {"compound_id": 3217329, "pref_name": "4,4'-(P-PHENYLENEDIETHENE-2,1-DIYL)BISBENZONITRILE", "inchikey": "KIAAMJMIIHTGBH-UHFFFAOYSA-N", "inchi": "InChI=1/C24H16N2/c25-17-23-13-9-21(10-14-23)7-5-19-1-2-20(4-3-19)6-8-22-11-15-24(18-26)16-12-22/h1-16H", "smiles": "N#CC1=CC=C(C=C1)C=CC2=CC=C(C=CC3=CC=C(C#N)C=C3)C=C2"}, {"compound_id": 3213663, "pref_name": "METHYL 5-(ETHYLSULPHONYL)-O-ANISATE", "inchikey": "UUARTHQJSZTOEM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O5S/c1-4-17(13,14)8-5-6-10(15-2)9(7-8)11(12)16-3/h5-7H,4H2,1-3H3", "smiles": "O=C(OC)C1=CC(=CC=C1OC)S(=O)(=O)CC"}, {"compound_id": 3204278, "pref_name": "1-DECYL-1,2,3,4-TETRAHYDRO-4-METHYLNAPHTHALENE", "inchikey": "FJHJRKITLLIESI-UHFFFAOYSA-N", "inchi": "InChI=1/C21H34/c1-3-4-5-6-7-8-9-10-13-19-17-16-18(2)20-14-11-12-15-21(19)20/h11-12,14-15,18-19H,3-10,13,16-17H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C(C)CCC2CCCCCCCCCC"}, {"compound_id": 3218627, "pref_name": "1-BROMO-2-CHLORO-4-NITROBENZENE", "inchikey": "YKSXEJZFIQAUHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrClNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H", "smiles": "[O-][N+](=O)c1cc(Cl)c(Br)cc1"}, {"compound_id": 3195318, "pref_name": "PIROCTONE", "inchikey": "OIQJEQLSYJSNDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23NO2/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5/h6,8,11,17H,7,9H2,1-5H3", "smiles": "CC(Cc1cc(C)cc(=O)n1O)CC(C)(C)C"}, {"compound_id": 3448311, "pref_name": "TRANS-2-(3-(2,2-DICHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "IETGKXOQYQPRKB-CMPLNLGQSA-N", "inchi": "InChI=1S/C15H14Cl2N2O/c1-15(2)10(8-11(16)17)12(15)14-19-18-13(20-14)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3/t10-,12+/m0/s1", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1c2oc(nn2)c3ccccc3"}, {"compound_id": 3436153, "pref_name": "3-(4-METHOXY-1,3-BENZOTHIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE ", "inchikey": "VCXQZJPMKFYJGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15N3O2S/c1-27-17-12-7-13-18-19(17)24-22(28-18)25-20(14-8-3-2-4-9-14)23-16-11-6-5-10-15(16)21(25)26/h2-13H,1H3", "smiles": "COc1cccc2sc(nc12)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3209235, "pref_name": "METHYL [2-(4-NONYLPHENOXY)ETHOXY]ACETATE", "inchikey": "IKIJTQLMHCEGJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)24-16-15-23-17-20(21)22-2/h11-14H,3-10,15-17H2,1-2H3", "smiles": "O=C(OC)COCCOc1ccc(cc1)CCCCCCCCC"}, {"compound_id": 3455252, "pref_name": "3-MESITYL-4-(2-METHYLBENZOYL)-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "ANELZTXDVWEQLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26O3/c1-15-13-17(3)20(18(4)14-15)21-22(23(26)19-10-6-5-9-16(19)2)25(28-24(21)27)11-7-8-12-25/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3", "smiles": "Cc1cc(C)c(C2=C(C(=O)c3ccccc3C)C4(CCCC4)OC2=O)c(C)c1"}, {"compound_id": 3205098, "pref_name": "6-METHYLPIPERIDIN-2-ONE", "inchikey": "XPMMAKUHNMSONL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11NO/c1-5-3-2-4-6(8)7-5/h5H,2-4H2,1H3,(H,7,8)", "smiles": "O=C1NC(C)CCC1"}, {"compound_id": 3446830, "pref_name": "(5R,5AR,8AR,9S)-9-HYDROXY-5-(4-METHOXY-PHENAZIN-2-YL)-5,8,8A,9-TETRAHYDRO-5AH-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6-ONE", "inchikey": "UKVRFMBCYKXSLY-MFEWFWNNSA-N", "inchi": "InChI=1S/C26H20N2O6/c1-31-21-7-12(6-18-24(21)28-17-5-3-2-4-16(17)27-18)22-13-8-19-20(34-11-33-19)9-14(13)25(29)15-10-32-26(30)23(15)22/h2-9,15,22-23,25,29H,10-11H2,1H3/t15-,22+,23-,25+/m0/s1", "smiles": "COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](O)c6cc7OCOc7cc46"}, {"compound_id": 3235852, "pref_name": "4-METHYLESCULETIN", "inchikey": "KVOJTUXGYQVLAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3", "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)O)O"}, {"compound_id": 3231450, "pref_name": "MUCOBROMIC ACID", "inchikey": "NCNYEGJDGNOYJX-UHFFFAOYSA-N", "inchi": "InChI=1/C4H2Br2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)", "smiles": "O=CC(Br)=C(Br)C(=O)O"}, {"compound_id": 3209393, "pref_name": "DICHLOROMALEIC ANHYDRIDE", "inchikey": "AGULWIQIYWWFBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Cl2O3/c5-1-2(6)4(8)9-3(1)7", "smiles": "ClC1=C(Cl)C(=O)OC1=O"}, {"compound_id": 2124850, "pref_name": "OXANDROLONE", "inchikey": "QSLJIVKCVHQPLV-PEMPUTJUSA-N", "inchi": "InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1", "smiles": "C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O"}, {"compound_id": 3230506, "pref_name": "NEOCINCHOPHEN", "inchikey": "BUDBHJPMAKXMLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO2/c1-3-22-19(21)16-12-18(14-7-5-4-6-8-14)20-17-10-9-13(2)11-15(16)17/h4-12H,3H2,1-2H3", "smiles": "CCOC(=O)c1c2cc(C)ccc2nc(c1)c1ccccc1"}, {"compound_id": 3253051, "pref_name": "1-ACETYL-1H-INDOLE-3-CARBALDEHYDE", "inchikey": "LCJLFGSKHBDOAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO2/c1-8(14)12-6-9(7-13)10-4-2-3-5-11(10)12/h2-7H,1H3", "smiles": "CC(=O)n1cc(C=O)c2c1cccc2"}, {"compound_id": 3205852, "pref_name": "2,3-DIHYDRO-2-THIOXOBENZOTHIAZOLE-6-SULPHONIC ACID", "inchikey": "BQWXNGQUOGGJAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO3S3/c9-14(10,11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)(H,9,10,11)", "smiles": "OS(=O)(=O)c1cc2c([nH]c(=S)s2)cc1"}, {"compound_id": 3429290, "pref_name": "ETHYL 2-(1-(2-(1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL)PYRROLIDINE-5-CARBOXAMIDO)-3-MERCAPTOPROPANOATE ", "inchikey": "PDKFGJWETZORMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32ClN3O6S/c1-4-39-29(37)23(16-40)31-27(35)25-6-5-13-32(25)26(34)15-21-17(2)33(24-12-11-20(38-3)14-22(21)24)28(36)18-7-9-19(30)10-8-18/h7-12,14,23,25,40H,4-6,13,15-16H2,1-3H3,(H,31,35)", "smiles": "CCOC(=O)C(CS)NC(=O)C1CCCN1C(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c4ccc(OC)cc24"}, {"compound_id": 3212216, "pref_name": "MORPHOLINE LAURATE", "inchikey": "XOCPFOARSHYLBQ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC(=O)O.C1COCCN1"}, {"compound_id": 3445374, "pref_name": "3-(4-CHLOROPHENYL)-5-(1H-INDOL-3-YL)-4-(PIPERIDIN-1-YLMETHYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "AOJJRXTYSMYTAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24ClN3O/c24-17-10-8-16(9-11-17)22-20(15-27-12-4-1-5-13-27)23(28-26-22)19-14-25-21-7-3-2-6-18(19)21/h2-3,6-11,14,20,23,25H,1,4-5,12-13,15H2", "smiles": "Clc1ccc(cc1)C2=NOC(C2CN3CCCCC3)c4c[nH]c5ccccc45"}, {"compound_id": 3241161, "pref_name": "2-AMINOTHIAZOL-5-ACETIC ACID", "inchikey": "APIMXAGCLCGUGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2S/c6-5-7-2-3(10-5)1-4(8)9/h2H,1H2,(H2,6,7)(H,8,9)", "smiles": "Nc1ncc(CC(=O)O)s1"}, {"compound_id": 3215451, "pref_name": "TRISODIUM HYDROGEN [[4-[[4-[[4-[(1-HYDROXY-4-SULPHONATO-2-NAPHTHYL)AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]PHENYL]AMINO]OXOACETATE", "inchikey": "GLGOIULIXYAJLJ-UHFFFAOYSA-K", "inchi": "InChI=1/C38H25N7O13S3.3Na.H2/c46-36-27-4-2-1-3-26(27)35(61(56,57)58)19-34(36)45-43-31-14-16-33(29-18-23(60(53,54)55)10-12-25(29)31)44-42-30-13-15-32(28-17-22(59(50,51)52)9-11-24(28)30)41-40-21-7-5-20(6-8-21)39-37(47)38(48)49;;;;/h1-19,46H,(H,39,47)(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;1H/q;4*+1/p-4", "smiles": "[H+].[Na+].[Na+].[Na+].O=C([O-])C(=O)NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N=NC=4C=C(C=5C=CC=CC5C4O)S(=O)(=O)[O-])C=6C=CC(=CC36)S(=O)(=O)[O-])C=7C=CC(=CC27)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3456345, "pref_name": "1-(2-(6-FLUOROBENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "ZSYHAIGCLDDCRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19FN2OS/c1-13-12-24(19(25)18(13)14-7-5-4-6-8-14)21(2,3)20-23-16-10-9-15(22)11-17(16)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccc(F)cc3s2)c4ccccc4"}, {"compound_id": 3228345, "pref_name": "2-DECYLFURAN", "inchikey": "PIBKIYYQPWSUDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15-14/h10,12-13H,2-9,11H2,1H3", "smiles": "CCCCCCCCCCc1ccco1"}, {"compound_id": 3232221, "pref_name": "ALPHA-METHYL-4-METHYLENECYCLOHEXANEACETALDEHYDE", "inchikey": "JNRATHVXQNNAQX-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h7,9-10H,1,3-6H2,2H3/t9-/m0/s1", "smiles": "CC(C=O)C1CCC(=C)CC1"}, {"compound_id": 3452181, "pref_name": "4-{4-[3-(2,4-DICHLORO-PHENYL)-ACRYLOYL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "CRSLIANLSCFMLD-XYOKQWHBSA-N", "inchi": "InChI=1S/C24H15Cl2NO3/c25-17-9-5-15(20(26)13-17)8-12-22(28)16-6-10-18(11-7-16)27-21-14-24(29)30-23-4-2-1-3-19(21)23/h1-14,27H/b12-8+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc(NC3=CC(=O)Oc4ccccc34)cc2)c(Cl)c1"}, {"compound_id": 3436001, "pref_name": "2-[4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL]-1,3-BENZOXAZOLE ", "inchikey": "QAZUNHZIXOFVAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N5O/c1-2-5-13-12(4-1)18-15(21-13)20-10-8-19(9-11-20)14-16-6-3-7-17-14/h1-7H,8-11H2", "smiles": "C1CN(CCN1c2oc3ccccc3n2)c4ncccn4"}, {"compound_id": 3250347, "pref_name": "2,6-DIMETHYLPYRAZINE", "inchikey": "HJFZAYHYIWGLNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3", "smiles": "Cc1cncc(C)n1"}, {"compound_id": 3249303, "pref_name": "3,5,6-TRICHLORO-2-PYRIDINOL", "inchikey": "WCYYAQFQZQEUEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)", "smiles": "ClC(NC(=O)C=1Cl)=C(Cl)C1"}, {"compound_id": 3244979, "pref_name": "5-HYDROXYLANSOPRAZOLE", "inchikey": "IDCLTMRSSAXUNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F3N3O3S/c1-9-13(20-5-4-14(9)25-8-16(17,18)19)7-26(24)15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)", "smiles": "Cc1c(CS(=O)c2nc3ccc(cc3[nH]2)O)nccc1OCC(F)(F)F"}, {"compound_id": 3193791, "pref_name": "C13 ALCOHOL, PREDOMINATELY LINEAR 18 EO", "inchikey": "DFFCRRUXWQLDPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H100O19/c1-2-3-4-5-6-7-8-9-10-11-12-14-51-16-18-53-20-22-55-24-26-57-28-30-59-32-34-61-36-38-63-40-42-65-44-46-67-48-49-68-47-45-66-43-41-64-39-37-62-35-33-60-31-29-58-27-25-56-23-21-54-19-17-52-15-13-50/h50H,2-49H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3227226, "pref_name": "TERT-BUTYL METHYL MALONATE", "inchikey": "XPSYZCWYRWHVCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-8(2,3)12-7(10)5-6(9)11-4/h5H2,1-4H3", "smiles": "COC(=O)CC(=O)OC(C)(C)C"}, {"compound_id": 3202431, "pref_name": "N-(TERT-BUTOXYCARBONYL)-1-(2,4-DINITROPHENYL)-L-HISTIDINE", "inchikey": "KPGVUOQMOHGHEW-LBPRGKRZSA-N", "inchi": "InChI=1/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CC=1N=CN(C1)C2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3427736, "pref_name": "2-{3-BUTYL-5-OXO-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL}-BENZOIC ACID ", "inchikey": "MFYOOXJZGZRPSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25N7O3/c1-2-3-12-24-30-34(23-11-7-6-10-22(23)26(35)36)27(37)33(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-28-31-32-29-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,35,36)(H,28,29,31,32)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5C(=O)O"}, {"compound_id": 3225192, "pref_name": "METHYL DL-LEUCINATE HYDROCHLORIDE", "inchikey": "QVDXUKJJGUSGLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3", "smiles": "COC(=O)C(N)CC(C)C;[H+].[Cl-].COC(=O)C(N)CC(C)C"}, {"compound_id": 3260040, "pref_name": "5-(BROMOACETYL)SALICYLAMIDE", "inchikey": "VXWSXLSUWGZOHD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8BrNO3/c10-4-8(13)5-1-2-7(12)6(3-5)9(11)14/h1-3,12H,4H2,(H2,11,14)", "smiles": "O=C(N)C1=CC(=CC=C1O)C(=O)CBr"}, {"compound_id": 3459992, "pref_name": "(2Z,4Z)-10-METHYL-N-(2,6-DIMETHYLPHENYL)-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "QGMAQPFUYLUWRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4S/c1-12-6-4-7-13(2)17(12)23-20-24-21-11-16-10-15-9-5-8-14(3)18(15)22-19(16)25-20/h4-11H,1-3H3,(H,23,24)", "smiles": "Cc1cccc(C)c1NC2=NN=Cc3cc4cccc(C)c4nc3S2"}, {"compound_id": 3439191, "pref_name": "METHYL 4-((4-(4-(2-(1H-TETRAZOL-5-YL)BENZAMIDO)BENZYL)-5-BUTYL-4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL)BENZOATE", "inchikey": "CUWNUEWNKUJFGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30N8O3S/c1-3-4-9-26-32-35-30(42-19-21-10-14-22(15-11-21)29(40)41-2)38(26)18-20-12-16-23(17-13-20)31-28(39)25-8-6-5-7-24(25)27-33-36-37-34-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,31,39)(H,33,34,36,37)", "smiles": "CCCCc1nnc(SCc2ccc(cc2)C(=O)OC)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3428351, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-(METHOXYMETHYL)-3-((2-METHYLTHIAZOL-4-YL)METHYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "APFZDDCRSZUWSL-FMCGGJTJSA-N", "inchi": "InChI=1S/C27H31N5O5S/c1-5-6-7-24-28-13-22(30(24)14-19-8-10-20(11-9-19)26(34)37-4)12-23-25(33)32(17-36-3)27(35)31(23)15-21-16-38-18(2)29-21/h8-13,16H,5-7,14-15,17H2,1-4H3/b23-12-", "smiles": "CCCCc1ncc(\\C=C\\2/N(Cc3csc(C)n3)C(=O)N(COC)C2=O)n1Cc4ccc(cc4)C(=O)OC"}, {"compound_id": 3194636, "pref_name": "1-TETRADECANOL, 1-PROPANOATE", "inchikey": "YRZGMTHQPGNLEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-17(18)4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CC"}, {"compound_id": 3248820, "pref_name": "ALPINIGENINE", "inchikey": "CJYNYVSDQZLRSG-RZUBCFFCSA-N", "inchi": "InChI=1S/C22H27NO6/c1-23-9-8-12-10-16(26-3)17(27-4)11-14(12)20-19(23)13-6-7-15(25-2)21(28-5)18(13)22(24)29-20/h6-7,10-11,19-20,22,24H,8-9H2,1-5H3/t19-,20+,22-/m1/s1", "smiles": "COC1=C(OC)C=C2[C@@H]3O[C@@H](O)C4=C(C=CC(OC)=C4OC)[C@H]3N(C)CCC2=C1"}, {"compound_id": 3241445, "pref_name": "TEA-PEG-3 COCAMIDE SULFATE", "inchikey": "MPBUKKSENXEJJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO5S/c5-1-2-9-3-4-10-11(6,7)8/h1-5H2,(H,6,7,8)", "smiles": "NCCOCCO[S](O)(=O)=O.OCCN(CCO)CCO"}, {"compound_id": 3261018, "pref_name": "OCT-2-YNAL", "inchikey": "DUUGWLGPIZCNLM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O/c1-2-3-4-5-6-7-8-9/h8H,2-5H2,1H3", "smiles": "O=CC#CCCCCC"}, {"compound_id": 3220778, "pref_name": "[(1S)-2-METHYL-4-OXO-3-PROP-2-ENYLCYCLOPENT-2-EN-1-YL] (1R,3R)-3-[(Z)-3-HYDROXY-2-METHYLPROP-1-ENYL]-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "MNORPVXFVXBESV-ZOIXOLGDSA-N", "inchi": "InChI=1S/C19H26O4/c1-6-7-13-12(3)16(9-15(13)21)23-18(22)17-14(19(17,4)5)8-11(2)10-20/h6,8,14,16-17,20H,1,7,9-10H2,2-5H3/b11-8-/t14-,16+,17+/m1/s1", "smiles": "C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](/C=C(/C)CO)C1(C)C"}, {"compound_id": 3249148, "pref_name": "1,2-BENZENEDIOL, 4-[(4-METHYLPHENYL)SULFONYL]-", "inchikey": "OGIVREKRNQXGTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O4S/c1-9-2-4-10(5-3-9)18(16,17)11-6-7-12(14)13(15)8-11/h2-8,14-15H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)c1ccc(O)c(O)c1"}, {"compound_id": 3458228, "pref_name": "5-(4-CHLORO-3-METHYLPHENYL)-4-METHYL-1-(4-METHYLBENZYL)-N-(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL)-1H-PYRAZOLE-3-CARBOXAMIDE", "inchikey": "KREWVKHFEXJRTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H36ClN3O/c1-18-7-9-21(10-8-18)17-34-27(22-11-12-24(31)19(2)15-22)20(3)26(33-34)28(35)32-25-16-23-13-14-30(25,6)29(23,4)5/h7-12,15,23,25H,13-14,16-17H2,1-6H3,(H,32,35)", "smiles": "Cc1ccc(Cn2nc(C(=O)NC3CC4CCC3(C)C4(C)C)c(C)c2c5ccc(Cl)c(C)c5)cc1"}, {"compound_id": 3455885, "pref_name": "(E)-2-((5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)(ETHYL)AMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "VUYRLXDYLMXHNP-MDWZMJQESA-N", "inchi": "InChI=1S/C11H16N4O3/c1-5-15(9-6-11(2,3)18-14-9)10(16)8(7-12)13-17-4/h5-6H2,1-4H3/b13-8+", "smiles": "CCN(C(=O)\\C(=N\\OC)\\C#N)C1=NOC(C)(C)C1"}, {"compound_id": 3208319, "pref_name": "ETHYLIDENE DICOUMAROL", "inchikey": "CPDOMNNHJSTWKL-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14O6/c1-10(15-17(21)11-6-2-4-8-13(11)25-19(15)23)16-18(22)12-7-3-5-9-14(12)26-20(16)24/h2-10,21-22H,1H3", "smiles": "O=C1OC=2C=CC=CC2C(O)=C1C(C=3C(=O)OC=4C=CC=CC4C3O)C"}, {"compound_id": 2320963, "pref_name": "FENCLOZIC ACID", "inchikey": "APBSKHYXXKHJFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)", "smiles": "O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1"}, {"compound_id": 3225595, "pref_name": "CHLOROALLYL METHENAMINE CHLORIDE", "inchikey": "UKHVLWKBNNSRRR-ODZAUARKSA-M", "inchi": "InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1/b2-1-;", "smiles": "[Cl-].ClC=C/C[N+]12CN3CN(CN(C3)C1)C2"}, {"compound_id": 3450316, "pref_name": "N-(2-SEC-BUTYLPHENYL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "ZTFXSGALUDXYAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18F3N3O/c1-4-10(2)11-7-5-6-8-13(11)20-15(23)12-9-22(3)21-14(12)16(17,18)19/h5-10H,4H2,1-3H3,(H,20,23)", "smiles": "CCC(C)c1ccccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3453327, "pref_name": "N-(3,5-DICHLOROPHENYL)-N'-ETHOXYACETIMIDAMIDE", "inchikey": "DQIBJCHNLYQTSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Cl2N2O/c1-3-15-14-7(2)13-10-5-8(11)4-9(12)6-10/h4-6H,3H2,1-2H3,(H,13,14)", "smiles": "CCO\\N=C(/C)\\Nc1cc(Cl)cc(Cl)c1"}, {"compound_id": 3453254, "pref_name": "N-(4-METHOXYBENZYLIDENE)-3-CYCLOHEXYLPROPIONIC ACID HYDRAZIDE", "inchikey": "KIOTWRLGNGEZJB-AQTBWJFISA-N", "inchi": "InChI=1S/C17H24N2O2/c1-21-16-10-7-15(8-11-16)13-18-19-17(20)12-9-14-5-3-2-4-6-14/h7-8,10-11,13-14H,2-6,9,12H2,1H3,(H,19,20)/b18-13-", "smiles": "COc1ccc(\\C=N/NC(=O)CCC2CCCCC2)cc1"}, {"compound_id": 3438971, "pref_name": "ETHYL 2-[3-(2-BROMOPHENYLAMINO)-6-OXO-1,6-DIHYDROPYRIDAZIN-1-YL]ACETATE", "inchikey": "FOBFZOSMFVYZSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14BrN3O3/c1-2-21-14(20)9-18-13(19)8-7-12(17-18)16-11-6-4-3-5-10(11)15/h3-8H,2,9H2,1H3,(H,16,17)", "smiles": "CCOC(=O)CN1N=C(Nc2ccccc2Br)C=CC1=O"}, {"compound_id": 3201094, "pref_name": "2,2'-(M-TOLYLIMINO)DIPROPANOL", "inchikey": "JNTBFQGTGSKVPY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H21NO2/c1-10-5-4-6-13(7-10)14(11(2)8-15)12(3)9-16/h4-7,11-12,15-16H,8-9H2,1-3H3", "smiles": "OCC(N(C1=CC=CC(=C1)C)C(C)CO)C"}, {"compound_id": 3258475, "pref_name": "1-NAPHTHALENOL, 5,6,7,8-TETRAHYDRO-", "inchikey": "SCWNNOCLLOHZIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7,11H,1-2,4,6H2", "smiles": "Oc1c2CCCCc2ccc1"}, {"compound_id": 3253552, "pref_name": "2-ETHYL-5-METHYL-3,3-DIPHENYL-1-PYRROLINE", "inchikey": "UPZKJIHNKKJIKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N/c1-3-18-19(14-15(2)20-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3", "smiles": "CCC1=NC(C)CC1(c1ccccc1)c1ccccc1"}, {"compound_id": 3195031, "pref_name": "METHYL (16\u00df,17A,20A)-17-HYDROXYYOHIMBAN-16-CARBOXYLATE HYDROCHLORIDE", "inchikey": "PIPZGJSEDRMUAW-ZKKXXTDSSA-N", "inchi": "InChI=1/C21H26N2O3.ClH/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;/h2-5,12,15,17-19,22,24H,6-11H2,1H3;1H", "smiles": "Cl.COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12"}, {"compound_id": 3227769, "pref_name": "3-OXO-3-PHENYLPROPENE", "inchikey": "KUIZKZHDMPERHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2", "smiles": "C=CC(=O)c1ccccc1"}, {"compound_id": 3441863, "pref_name": "4-METHYL-6-NONYL-2H-PYRAN-2-ONE", "inchikey": "JZRHFSIJJXJLQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-3-4-5-6-7-8-9-10-14-11-13(2)12-15(16)17-14/h11-12H,3-10H2,1-2H3", "smiles": "CCCCCCCCCC1=CC(=CC(=O)O1)C"}, {"compound_id": 3257338, "pref_name": "3B,7A-DIHYDROXY-5B-CHOLANOIC ACID", "inchikey": "RUDATBOHQWOJDD-JGFDLHJZSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3209832, "pref_name": "BENZOPHENONETETRACARBOXYLIC DIANHYDRIDE", "inchikey": "VQVIHDPBMFABCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H6O7/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h1-6H", "smiles": "O=C(c1ccc2C(=O)OC(=O)c2c1)c1ccc2C(=O)OC(=O)c2c1"}, {"compound_id": 3255048, "pref_name": "TRISODIUM 1-AMINO-4-[[3-[[4-CHLORO-6-[(2-METHYL-4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "GDGCDFSPBXJJSF-UHFFFAOYSA-K", "inchi": "InChI=1/C30H22ClN7O11S3.3Na/c1-13-10-15(50(41,42)43)7-8-18(13)34-29-36-28(31)37-30(38-29)35-19-11-14(6-9-21(19)51(44,45)46)33-20-12-22(52(47,48)49)25(32)24-23(20)26(39)16-4-2-3-5-17(16)27(24)40;;;/h2-12,33H,32H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,34,35,36,37,38);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(C(=C4)NC=5N=C(Cl)N=C(N5)NC6=CC=C(C=C6C)S(=O)(=O)[O-])S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]"}, {"compound_id": 3254196, "pref_name": "1H-IMIDAZOLE, 2-UNDECYL-", "inchikey": "LLEASVZEQBICSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26N2/c1-2-3-4-5-6-7-8-9-10-11-14-15-12-13-16-14/h12-13H,2-11H2,1H3,(H,15,16)", "smiles": "CCCCCCCCCCCc1ncc[nH]1"}, {"compound_id": 3221756, "pref_name": "METHYL LITHOCHOLATE", "inchikey": "YXZVCZUDUJEPPK-ULCLHEGSSA-N", "inchi": "InChI=1/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3", "smiles": "O=C(OC)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3438762, "pref_name": "ETHYL METHYL 4-{3-METHOXY-4-[2-(MORPHOLIN-4-YLOXY)-2-OXOETHOXY]-PHENYL}-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "BVUFFTIJBSVHPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N2O8/c1-6-34-25(30)22-16(3)26-15(2)21(24(29)32-5)23(22)17-7-8-18(19(13-17)31-4)35-14-20(28)27-9-11-33-12-10-27/h7-8,13,23,26H,6,9-12,14H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)C(=O)OC)C"}, {"compound_id": 3217061, "pref_name": "(4-(HEXADECYLSULPHONYL)PHENYL)HYDRAZINE", "inchikey": "CQXBNGQFWUTDKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27(25,26)22-18-16-21(24-23)17-19-22/h16-19,24H,2-15,20,23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(NN)cc1"}, {"compound_id": 3241867, "pref_name": "6-(ISOPROPYL)-2,3,5-TRIMETHYLCYCLOHEXANE-1,4-DIAMINE", "inchikey": "HBMMSKPAUGPKSV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26N2/c1-6(2)10-9(5)11(13)7(3)8(4)12(10)14/h6-12H,13-14H2,1-5H3", "smiles": "NC1C(C)C(C)C(N)C(C(C)C)C1C"}, {"compound_id": 3260649, "pref_name": "1-PHENYL-1,3-OCTADECANEDIONE", "inchikey": "BKUAQOCVPRDREL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)CC(=O)c1ccccc1"}, {"compound_id": 3201542, "pref_name": "(S)-2-((TERT-BUTOXYCARBONYL)AMINO)-3,3-DIMETHYLBUTANOIC ACID", "inchikey": "LRFZIPCTFBPFLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)", "smiles": "CC(C)(C)OC(=O)NC(C(O)=O)C(C)(C)C"}, {"compound_id": 2128001, "pref_name": "RAVIDASVIR HYDROCHLORIDE", "inchikey": "JYLMWUZJMRNMDA-SPRBZRACSA-N", "inchi": "InChI=1S/C42H50N8O6.2ClH/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6;;/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54);2*1H/t33-,34-,35-,36-;;/m0../s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)c[nH]1)C(C)C.Cl.Cl"}, {"compound_id": 2127560, "pref_name": "NOLASIBAN", "inchikey": "OLUJSZLBWZWGJT-HGBKYHTQSA-N", "inchi": "InChI=1S/C20H22N2O3/c1-14-5-3-4-6-19(14)15-7-9-16(10-8-15)20(24)22-12-17(21-25-2)11-18(22)13-23/h3-10,18,23H,11-13H2,1-2H3/b21-17-/t18-/m0/s1", "smiles": "CO/N=C1/C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1"}, {"compound_id": 3248506, "pref_name": "DISODIUM 5-[[4-AMINO-6-ANILINO-1,3,5-TRIAZIN-2-YL]AMINO]-2-[2-[4-[(4,6-DIAMINO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHONATOPHENYL]VINYL]BENZENESULPHONATE", "inchikey": "NBHXUBJBRYYUTA-KMXZHCNGSA-L", "inchi": "InChI=1/C26H24N12O6S2.2Na/c27-21-33-22(28)35-24(34-21)31-17-10-8-14(19(12-17)45(39,40)41)6-7-15-9-11-18(13-20(15)46(42,43)44)32-26-37-23(29)36-25(38-26)30-16-4-2-1-3-5-16;;/h1-13H,(H,39,40,41)(H,42,43,44)(H5,27,28,31,33,34,35)(H4,29,30,32,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC=3N=C(N=C(N3)NC=4C=CC=CC4)N)NC=5N=C(N=C(N5)N)N"}, {"compound_id": 3192828, "pref_name": "1-PENTYL-N-(TRICYCLO[3.3.1.1~3,7~]DECAN-1-YL)-1H-INDOLE-3-CARBOXAMIDE", "inchikey": "MDJYHWLDDJBTMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N2O/c1-2-3-6-9-26-16-21(20-7-4-5-8-22(20)26)23(27)25-24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3,(H,25,27)", "smiles": "CCCCCN1C=C(C2=CC=CC=C21)C(=O)NC34CC5CC(C3)CC(C5)C4"}, {"compound_id": 3202789, "pref_name": "1-(4-CHLOROPHENYL)ETHANONE", "inchikey": "BUZYGTVTZYSBCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3", "smiles": "CC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3449176, "pref_name": "1-ALLYL-3-ETHOXY-2-METHOXYBENZENE", "inchikey": "GPRUQFRISQGPQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-4-7-10-8-6-9-11(14-5-2)12(10)13-3/h4,6,8-9H,1,5,7H2,2-3H3", "smiles": "CCOc1cccc(CC=C)c1OC"}, {"compound_id": 2320660, "pref_name": "CTT-1057", "inchikey": "IZLOSIXADNUSCM-ACRUOGEOSA-N", "inchi": "InChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1", "smiles": "O=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O"}, {"compound_id": 3451118, "pref_name": "(E)-2-(4-NITROSTYRYL)-4H-CHROMEN-4-ONE", "inchikey": "CCDRTIJYUQSKQL-JXMROGBWSA-N", "inchi": "InChI=1S/C17H11NO4/c19-16-11-14(22-17-4-2-1-3-15(16)17)10-7-12-5-8-13(9-6-12)18(20)21/h1-11H/b10-7+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\C2=CC(=O)c3ccccc3O2)cc1"}, {"compound_id": 3239955, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 6 EO", "inchikey": "UTZNITGXCPSGJW-OUKQBFOZSA-N", "inchi": "InChI=1S/C30H61NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-32-21-23-34-25-27-36-29-30-37-28-26-35-24-22-33-20-18-31/h12-13H,2-11,14-31H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 2320388, "pref_name": "TRIBROMSALAN", "inchikey": "KVSKGMLNBAPGKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)", "smiles": "O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O"}, {"compound_id": 3431229, "pref_name": "4-(5-FLUORO-3-PHENYL-1H-INDOL-2-YL)BENZENESULFONAMIDE", "inchikey": "POMWEKQWFYLSLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15FN2O2S/c21-15-8-11-18-17(12-15)19(13-4-2-1-3-5-13)20(23-18)14-6-9-16(10-7-14)26(22,24)25/h1-12,23H,(H2,22,24,25)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2[nH]c3ccc(F)cc3c2c4ccccc4"}, {"compound_id": 3450577, "pref_name": "2-(4-CHLORO-5-CYCLOPENTYLOXY-2-FLUORO-PHENYL)-1-OXO-1,2,4,5,6,7-HEXAHYDRO-1LAMBDA*4*-BENZO[D]ISOTHIAZOL-3-ONE", "inchikey": "JJVFRLCXNKRNIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClFNO3S/c19-13-9-14(20)15(10-16(13)24-11-5-1-2-6-11)21-18(22)12-7-3-4-8-17(12)25(21)23/h9-11H,1-8H2", "smiles": "Fc1cc(Cl)c(OC2CCCC2)cc1N3C(=O)C4=C(CCCC4)S3=O"}, {"compound_id": 3219612, "pref_name": "BENZENAMINE, 2-(METHYLSULFONYL)-4-NITRO-", "inchikey": "KIMXIMWZIRTKCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O4S/c1-14(12,13)7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3", "smiles": "CS(=O)(=O)c1c(N)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3217600, "pref_name": "TILOZEPINE", "inchikey": "SKASXEDXLXEXKN-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C24H13F38O6P/c25-7(26,11(31,32)15(39,40)19(47,48)17(43,44)13(35,36)9(29,21(51,52)53)22(54,55)56)1-5(63)3-67-69(65,66)68-4-6(64)2-8(27,28)12(33,34)16(41,42)20(49,50)18(45,46)14(37,38)10(30,23(57,58)59)24(60,61)62/h5-6,63-64H,1-4H2,(H,65,66)", "smiles": "OC(COP(O)(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3452793, "pref_name": "(2-(4-(METHYLSULFONYL)PHENYL)NON-1-ENE-1,1-DIYL)DIBENZENE", "inchikey": "LFAOEGYOVSHAOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32O2S/c1-3-4-5-6-13-18-27(23-19-21-26(22-20-23)31(2,29)30)28(24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,19-22H,3-6,13,18H2,1-2H3", "smiles": "CCCCCCCC(=C(c1ccccc1)c2ccccc2)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3459199, "pref_name": "1-(2-MORPHOLINOETHYL)PIPERAZINE-2,6-DIONE", "inchikey": "NVPXPZRTGXAIRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3O3/c14-9-7-11-8-10(15)13(9)2-1-12-3-5-16-6-4-12/h11H,1-8H2", "smiles": "O=C1CNCC(=O)N1CCN2CCOCC2"}, {"compound_id": 3194661, "pref_name": "TRIFLUOROMETHYLSULFONAMIDE", "inchikey": "KAKQVSNHTBLJCH-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)", "smiles": "NS(=O)(=O)C(F)(F)F"}, {"compound_id": 3208124, "pref_name": "4-CINNAMOYLOXYPHENYLUREA", "inchikey": "YVPVJILEKSSIKI-IZZDOVSWSA-N", "inchi": "InChI=1/C16H14N2O3/c17-16(20)18-13-7-9-14(10-8-13)21-15(19)11-6-12-4-2-1-3-5-12/h1-11H,(H3,17,18,20)", "smiles": "O=C(OC1=CC=C(C=C1)NC(=O)N)C=CC=2C=CC=CC2"}, {"compound_id": 3228759, "pref_name": "HYOCHOLIC ACID 24-O-GLUCURONIDE", "inchikey": "XPBXRQXFXJGCIA-RAJUUOCTSA-N", "inchi": "InChI=1S/C30H48O11/c1-13(4-7-19(32)40-28-25(37)23(35)24(36)26(41-28)27(38)39)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)21(33)22(20)34/h13-18,20-26,28,31,33-37H,4-12H2,1-3H3,(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23+,24+,25-,26+,28-,29-,30-/m1/s1", "smiles": "C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1[C@H]([C@H]3O)O)O"}, {"compound_id": 3437323, "pref_name": "2-METHOXY-4-((4-METHOXYPHENYL)DIAZENYL)-6-((4-METHOXYPHENYLIMINO)METHYL)PHENOL", "inchikey": "FMACAIQWGWERTC-NSXTUZQOSA-N", "inchi": "InChI=1S/C22H21N3O4/c1-27-19-8-4-16(5-9-19)23-14-15-12-18(13-21(29-3)22(15)26)25-24-17-6-10-20(28-2)11-7-17/h4-14,26H,1-3H3/b23-14+,25-24+", "smiles": "COc1ccc(cc1)\\N=C\\c2cc(cc(OC)c2O)N=Nc3ccc(OC)cc3"}, {"compound_id": 3243387, "pref_name": "TRICHOTHECIN", "inchikey": "LJWZOKOFCBPNAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3", "smiles": "CC=CC(=O)OC1CC2OC3C=C(C)C(=O)CC3(C)C1(C)C21CO1"}, {"compound_id": 3442925, "pref_name": "4,4'-(6-AMINO-1,3,5-TRIAZINE-2,4-DIYL)BIS(AZANEDIYL)BIS(N,N,N-TRIMETHYLBENZENAMINIUM)", "inchikey": "HOMZRSDZANOMQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N8/c1-28(2,3)17-11-7-15(8-12-17)23-20-25-19(22)26-21(27-20)24-16-9-13-18(14-10-16)29(4,5)6/h7-14H,1-6H3,(H4,22,23,24,25,26,27)/q+2", "smiles": "C[N+](C)(C)c1ccc(Nc2nc(N)nc(Nc3ccc(cc3)[N+](C)(C)C)n2)cc1"}, {"compound_id": 3443506, "pref_name": "METHYL 2-(4-METHYL-8-(MORPHOLINOSULFONYL)-1,3-DIOXO-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLIN-2-YL)ACETATE", "inchikey": "SMNIITAPTURGJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O7S/c1-11-17-18(20(25)14(19(17)24)10-16(23)28-2)13-9-12(3-4-15(13)21-11)30(26,27)22-5-7-29-8-6-22/h3-4,9,14H,5-8,10H2,1-2H3", "smiles": "COC(=O)CC1C(=O)c2c(C)nc3ccc(cc3c2C1=O)S(=O)(=O)N4CCOCC4"}, {"compound_id": 3450678, "pref_name": "1-(3-METHOXYPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "OZDJSECZACNOAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO4/c1-3-16(14-23-18-11-7-10-17(12-18)22-2)24-19(21)20-13-15-8-5-4-6-9-15/h4-12,16H,3,13-14H2,1-2H3,(H,20,21)", "smiles": "CCC(COc1cccc(OC)c1)OC(=O)NCc2ccccc2"}, {"compound_id": 3203972, "pref_name": "2-BUTENOIC ACID, 2-METHYL-, (3AR,4R,6R,7S,9S,11AR)-2,3,3A,4,5,6,7,8,9,11A-DECAHYDRO-7,9-DIHYDROXY-6,10-DIMETHYL-3-METHYLENE-2-OXO-6,9-EPOXY(10Z)-CYCLODECA[B]FURAN-4-YL ESTER, (2Z)- (NIVEUSIN C)", "inchikey": "WGVJNQGTZSPMCY-HCGNKCLASA-N", "inchi": "InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14-,15+,16+,19-,20+/m1/s1", "smiles": "C/C=C(/C)C(=O)O[C@@H]1C[C@@]2([C@H](C[C@@](O2)(/C(=C[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)O)C"}, {"compound_id": 3437698, "pref_name": "4-AMINO-1-BUTYLPYRIDINIUM BROMIDE", "inchikey": "YISHYUORHXBMLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2.BrH/c1-2-3-6-11-7-4-9(10)5-8-11;/h4-5,7-8,10H,2-3,6H2,1H3;1H", "smiles": "[Br-].CCCC[n+]1ccc(N)cc1"}, {"compound_id": 2125113, "pref_name": "QUINIDINE SULFATE", "inchikey": "ZHNFLHYOFXQIOW-AHSOWCEXSA-N", "inchi": "InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19+,20-;;;/m00.../s1", "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O"}, {"compound_id": 3260423, "pref_name": "POLYGLYCERYL-6 TRISTEARATE", "inchikey": "SBFLFRSXNYZPEH-YMKFFAQDSA-N", "inchi": "InChI=1S/C48H90O17/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-22-23-26-46(54)62-33-41(52)32-57-28-39(50)29-59-36-44(65-47(55)24-7-3)37-60-31-40(51)30-58-35-43(64-45(53)8-4)38-61-34-42(27-49)63-48(56)25-10-6-2/h39-44,49-52H,5-38H2,1-4H3/t39-,40+,41+,42+,43-,44-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@H](O)COC[C@@H](COC[C@H](O)COC[C@@H](COC[C@@H](CO)OC(=O)CCCC)OC(=O)CC)OC(=O)CCC"}, {"compound_id": 3238296, "pref_name": "2,4-DISTYRYLPHENOL", "inchikey": "CRPRNPDCERQCDS-NOVYJZLUSA-N", "inchi": "InChI=1/C22H18O/c23-22-16-14-20(12-11-18-7-3-1-4-8-18)17-21(22)15-13-19-9-5-2-6-10-19/h1-17,23H", "smiles": "OC1=CC=C(C=CC=2C=CC=CC2)C=C1C=CC=3C=CC=CC3"}, {"compound_id": 3253803, "pref_name": "BENZ(A)ANTHRACENE", "inchikey": "DXBHBZVCASKNBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H", "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32"}, {"compound_id": 3197367, "pref_name": "2-BROMO-9\u00df,11\u00df-EPOXY-6\u00df-FLUORO-16A,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "FUBXEJMHWJJGLI-DOUMDCTRSA-N", "inchi": "InChI=1/C21H24BrFO6/c1-18-7-17-21(29-17)10(9(18)5-15(26)20(18,28)16(27)8-24)3-13(23)11-4-14(25)12(22)6-19(11,21)2/h4,6,9-10,13,15,17,24,26,28H,3,5,7-8H2,1-2H3", "smiles": "O=C1C=C2C(F)CC3C4CC(O)C(O)(C(=O)CO)C4(C)CC5OC53C2(C=C1Br)C"}, {"compound_id": 3255436, "pref_name": "1-[1-(4-CHLOROPHENYL)CYCLOBUTYL]-3-METHYLBUTAN-1-AMINE", "inchikey": "WQSACWZKKZPCHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22ClN/c1-11(2)10-14(17)15(8-3-9-15)12-4-6-13(16)7-5-12/h4-7,11,14H,3,8-10,17H2,1-2H3", "smiles": "CC(C)CC(N)C1(CCC1)c1ccc(Cl)cc1"}, {"compound_id": 3234240, "pref_name": "2-(3-HEPTADECYL-4,5-DIHYDRO-5-OXO-1H-PYRAZOL-1-YL)BENZOTHIAZOLESULPHONIC ACID", "inchikey": "RXBHAYGECQKZPL-UHFFFAOYSA-N", "inchi": "InChI=1/C27H43N3O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-22-26(31)30(29-23)27(36(32,33)34)28-24-20-17-18-21-25(24)35-27/h17-18,20-21,28H,2-16,19,22H2,1H3,(H,32,33,34)", "smiles": "O=C1N(N=C(C1)CCCCCCCCCCCCCCCCC)C2(SC=3C=CC=CC3N2)S(=O)(=O)O"}, {"compound_id": 3199535, "pref_name": "2-(1-HYDROXY-1-PHENYLETHYL)PYRIDINIUM CHLORIDE", "inchikey": "FKJHSRYIQNNENV-UHFFFAOYSA-N", "smiles": "[Cl-].CC(O)(c1ccccc1)c1cccc[NH+]1"}, {"compound_id": 3246892, "pref_name": "N1-(2-METHOXY-4-METHYLBENZYL)-N2-(2-(5-METHYLPYRIDIN-2-YL)ETHYL)OXALAMIDE", "inchikey": "GDMDCNCFVKXNAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3/c1-13-4-6-15(17(10-13)25-3)12-22-19(24)18(23)20-9-8-16-7-5-14(2)11-21-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,23)(H,22,24)", "smiles": "CC1=CC(=C(C=C1)CNC(=O)C(=O)NCCC2=NC=C(C=C2)C)OC"}, {"compound_id": 3224316, "pref_name": "UNDECANE-1,11-DIYL DIISOCYANATE", "inchikey": "IYJMQRLCWBFHJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N2O2/c16-12-14-10-8-6-4-2-1-3-5-7-9-11-15-13-17/h1-11H2", "smiles": "O=C=NCCCCCCCCCCCN=C=O"}, {"compound_id": 3223289, "pref_name": "2,2'-[(2,2'-DICHLORO-5,5'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[N-(2,4-DIMETHYLPHENYL)-3-OXOBUTYRAMIDE]", "inchikey": "KRPQDDJZFZZVMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C38H38Cl2N6O6/c1-19-9-11-29(21(3)13-19)41-37(49)35(23(5)47)45-43-31-17-27(39)25(15-33(31)51-7)26-16-34(52-8)32(18-28(26)40)44-46-36(24(6)48)38(50)42-30-12-10-20(2)14-22(30)4/h9-18,35-36H,1-8H3,(H,41,49)(H,42,50)", "smiles": "O=C(NC1=CC=C(C=C1C)C)C(N=NC=2C=C(Cl)C(=CC2OC)C=3C=C(OC)C(N=NC(C(=O)NC4=CC=C(C=C4C)C)C(=O)C)=CC3Cl)C(=O)C"}, {"compound_id": 3444563, "pref_name": "5-BENZOYL-6-PHENYL-3-PHENYLSULFONYLPYRIDIN-2(1H)-ONE", "inchikey": "NWLLXYZNVRLDHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17NO4S/c26-23(18-12-6-2-7-13-18)20-16-21(30(28,29)19-14-8-3-9-15-19)24(27)25-22(20)17-10-4-1-5-11-17/h1-16H,(H,25,27)", "smiles": "O=C(C1=C(NC(=O)C(=C1)S(=O)(=O)c2ccccc2)c3ccccc3)c4ccccc4"}, {"compound_id": 3442599, "pref_name": "2-(1-BENZOFURAN-2-YL-)-5-PROPYL-4,5-DIPHENYL-4,5-DIHYDROFURAN-3-CARBONITRILE", "inchikey": "YIZGRTPEGLFSQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23NO2/c1-2-17-28(22-14-7-4-8-15-22)26(20-11-5-3-6-12-20)23(19-29)27(31-28)25-18-21-13-9-10-16-24(21)30-25/h3-16,18,26H,2,17H2,1H3", "smiles": "CCCC1(OC(=C(C#N)C1c2ccccc2)c3oc4ccccc4c3)c5ccccc5"}, {"compound_id": 3245803, "pref_name": "PHOSPHORIC ACID, 2-ETHYLHEXYL ESTER, COMPD. WITH 2,2'-IMINOBIS[ETHANOL]", "inchikey": "AMQKEJDPYCXDMK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19O4P.C4H11NO2/c1-3-5-6-8(4-2)7-12-13(9,10)11;6-3-1-5-2-4-7/h8H,3-7H2,1-2H3,(H2,9,10,11);5-7H,1-4H2", "smiles": "CCCCC(CC)COP(=O)(O)O.OCCNCCO"}, {"compound_id": 2123506, "pref_name": "CLOXACILLIN SODIUM", "inchikey": "KCUWTKOTPIUBRI-VICXVTCVSA-M", "inchi": "InChI=1S/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1", "smiles": "Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]"}, {"compound_id": 3455653, "pref_name": "5-(2,6-DIFLUOROPHENYL)-2-(2,5-DIMETHYL-4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "NAWKRKJHASTCJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F5N2O2S/c1-8-7-13(26-17(20,21)22)9(2)6-12(8)24-16(25)23-15(27-24)14-10(18)4-3-5-11(14)19/h3-7H,1-2H3", "smiles": "Cc1cc(N2SC(=NC2=O)c3c(F)cccc3F)c(C)cc1OC(F)(F)F"}, {"compound_id": 3239677, "pref_name": "2-METHYL-1-BUTANOL", "inchikey": "QPRQEDXDYOZYLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3", "smiles": "CCC(C)CO"}, {"compound_id": 3215188, "pref_name": "3-METHYL-4-NITROBENZYL ALCOHOL", "inchikey": "KOVQGYQQVNCUBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,10H,5H2,1H3", "smiles": "Cc1c(ccc(CO)c1)[N+](=O)[O-]"}, {"compound_id": 3204360, "pref_name": "3-HYDROXY-4-METHOXY-BENZALDEHYDE", "inchikey": "JVTZFYYHCGSXJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3", "smiles": "COc1c(O)cc(C=O)cc1"}, {"compound_id": 3214383, "pref_name": "1-FORMYL-L-PROLINE", "inchikey": "DHDRGOURKDLAOT-YFKPBYRVSA-N", "inchi": "InChI=1/C6H9NO3/c8-4-7-3-1-2-5(7)6(9)10/h4-5H,1-3H2,(H,9,10)", "smiles": "O=CN1CCCC1C(=O)O"}, {"compound_id": 3433426, "pref_name": "2-CHLORONICOTINALDEHYDE", "inchikey": "KHPAGGHFIDLUMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO/c7-6-5(4-9)2-1-3-8-6/h1-4H", "smiles": "Clc1ncccc1C=O"}, {"compound_id": 3433902, "pref_name": "2-CHLORO-5-(((E)-2-(NITRO((E)-O-TOLYLDIAZENYL)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "MUULMAHIPPWCEZ-ZOKPAGGWSA-N", "inchi": "InChI=1S/C17H17ClN6O2/c1-12-4-2-3-5-14(12)21-22-17(24(25)26)16-19-8-9-23(16)11-13-6-7-15(18)20-10-13/h2-7,10,19H,8-9,11H2,1H3/b17-16+,22-21+", "smiles": "Cc1ccccc1N=N\\C(=C/2\\NCCN2Cc3ccc(Cl)nc3)\\[N+](=O)[O-]"}, {"compound_id": 3215104, "pref_name": "4-ISOPROPYLBENZYL PHENYLACETATE", "inchikey": "YLYZPMRGUDMETE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O2/c1-14(2)17-10-8-16(9-11-17)13-20-18(19)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3", "smiles": "CC(C)c1ccc(COC(=O)Cc2ccccc2)cc1"}, {"compound_id": 3209451, "pref_name": "2-PHENYLETHYL METHACRYLATE", "inchikey": "ILZXXGLGJZQLTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3", "smiles": "CC(=C)C(=O)OCCc1ccccc1"}, {"compound_id": 3248938, "pref_name": "SODIUM CHLORO-N-(2,4,5-TRICHLOROPHENYL)METHANESULPHONAMIDATE", "inchikey": "BCUZNCIUNPEYQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl4NO2S/c1-15(13,14)12(11)7-3-5(9)4(8)2-6(7)10/h2-3H,1H3", "smiles": "[Na].C[S](=O)(=O)N(Cl)c1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3451477, "pref_name": "4-(HYDROXY(5-PHENYL-4H-1,2,4-TRIAZOL-3-YL)METHYL)CYCLOHEXANE-1,2-DIOL", "inchikey": "ZLYPKKOTHGSZPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O3/c19-11-7-6-10(8-12(11)20)13(21)15-16-14(17-18-15)9-4-2-1-3-5-9/h1-5,10-13,19-21H,6-8H2,(H,16,17,18)", "smiles": "OC(C1CCC(O)C(O)C1)c2nnc([nH]2)c3ccccc3"}, {"compound_id": 3256786, "pref_name": "ACETYL CHLORIDE, CHLORODIPHENYL-", "inchikey": "NFHKZAUDRWRXMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2O/c15-13(17)14(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "ClC(=O)C(Cl)(c1ccccc1)c1ccccc1"}, {"compound_id": 3231755, "pref_name": "METHYL 3-OXO-3-(THIOPHEN-2-YL)PROPANOATE", "inchikey": "DNCOUBWXEBETIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3S/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-4H,5H2,1H3", "smiles": "COC(=O)CC(=O)c1cccs1"}, {"compound_id": 3241343, "pref_name": "P-TOLYL ETHER", "inchikey": "YWYHGNUFMPSTTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-10H,1-2H3", "smiles": "Cc1ccc(Oc2ccc(C)cc2)cc1"}, {"compound_id": 3428074, "pref_name": "2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)-3-(6-(THIOPHEN-3-YL)PYRIDIN-3-YL)PROPANOIC ACID ", "inchikey": "PESRIAJACJCNSF-GGYWPGCISA-N", "inchi": "InChI=1S/C23H29N3O4S2/c1-14(2)19(31)20(27)26-23(8-3-4-9-23)22(30)25-18(21(28)29)11-15-5-6-17(24-12-15)16-7-10-32-13-16/h5-7,10,12-14,18-19,31H,3-4,8-9,11H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t18?,19-/m0/s1", "smiles": "CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(nc2)c3ccsc3)C(=O)O"}, {"compound_id": 3229198, "pref_name": "M-CRESOL THIOCYANATE", "inchikey": "AKBUQNBHFALNTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NOS/c1-6-4-7(10)2-3-8(6)11-5-9/h2-4,10H,1H3", "smiles": "Cc1c(SC#N)ccc(O)c1"}, {"compound_id": 3454450, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-2-PHENYLACETAMIDE", "inchikey": "LGHLTSWPEXDUGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2O/c1-12(13-7-9-15(18)10-8-13)20-17(21)16(11-19)14-5-3-2-4-6-14/h2-10,12,16H,1H3,(H,20,21)", "smiles": "CC(NC(=O)C(C#N)c1ccccc1)c2ccc(Cl)cc2"}, {"compound_id": 3456433, "pref_name": "1,1,1-TRIFLUORO-3-(OCTYLTHIO)-3-PHENYLPROPAN-2-ONE", "inchikey": "YZEMWSYHTSAIBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23F3OS/c1-2-3-4-5-6-10-13-22-15(16(21)17(18,19)20)14-11-8-7-9-12-14/h7-9,11-12,15H,2-6,10,13H2,1H3", "smiles": "CCCCCCCCSC(C(=O)C(F)(F)F)c1ccccc1"}, {"compound_id": 3257427, "pref_name": "4-(ISOPROPYL)-CYCLOHEXANEACETONITRILE", "inchikey": "MADOTEZDMNLKFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N/c1-9(2)11-5-3-10(4-6-11)7-8-12/h9-11H,3-7H2,1-2H3/t10-,11-", "smiles": "CC(C)C1CCC(CC#N)CC1"}, {"compound_id": 3211830, "pref_name": "5-(2-FLUOROPHENYL)-1H-PYRROLE-3-CARBONITRILE", "inchikey": "ZDEFHFJZEDEKJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7FN2/c12-10-4-2-1-3-9(10)11-5-8(6-13)7-14-11/h1-5,7,14H", "smiles": "Fc1ccccc1-c1cc(c[nH]1)C#N"}, {"compound_id": 3436190, "pref_name": "6-CHLORO-2-(2-CHLOROPHENYL)-8-(PIPERAZIN-1-YLMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "LYXARNREHQMEDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18Cl2N2O2/c21-14-9-13(12-24-7-5-23-6-8-24)20-16(10-14)18(25)11-19(26-20)15-3-1-2-4-17(15)22/h1-4,9-11,23H,5-8,12H2", "smiles": "Clc1cc(CN2CCNCC2)c3OC(=CC(=O)c3c1)c4ccccc4Cl"}, {"compound_id": 3442660, "pref_name": "2-AMINO-4-(2-CHLOROQUINOLIN-3-YL)-6-(PHENYLSULFANYL)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "CEBNLNSVMDWJKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12ClN5S/c23-20-15(10-13-6-4-5-9-18(13)27-20)19-16(11-24)21(26)28-22(17(19)12-25)29-14-7-2-1-3-8-14/h1-10H,(H2,26,28)", "smiles": "Nc1nc(Sc2ccccc2)c(C#N)c(c3cc4ccccc4nc3Cl)c1C#N"}, {"compound_id": 3234340, "pref_name": "1-(4-METHYLPHENYL)DODECAN-1-ONE", "inchikey": "LDOWFDQKDRZLSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O/c1-3-4-5-6-7-8-9-10-11-12-19(20)18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)c1ccc(C)cc1"}, {"compound_id": 3228688, "pref_name": "PHENOL, 2,2'-[1,3-PROPANEDIYLBIS(NITRILOMETHYLIDYNE)]BIS-", "inchikey": "KLDZYURQCUYZBL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18N2O2/c20-16-8-3-1-6-14(16)12-18-10-5-11-19-13-15-7-2-4-9-17(15)21/h1-4,6-9,12-13,20-21H,5,10-11H2", "smiles": "OC=1C=CC=CC1C=NCCCN=CC=2C=CC=CC2O"}, {"compound_id": 3229406, "pref_name": "MORPHOLINIUM TOLUENE-4-SULPHONATE", "inchikey": "LYWVNPSVLAFTFX-UHFFFAOYSA-N", "smiles": "C1COCC[NH2+]1.Cc1ccc(cc1)S([O-])(=O)=O"}, {"compound_id": 3442126, "pref_name": "3-BROMO-N-(3-CHLORO-4-FLUOROPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "USJCERQPSHYCTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8BrCl2FN4O/c16-13-7-12(23(22-13)14-9(17)2-1-5-20-14)15(24)21-8-3-4-11(19)10(18)6-8/h1-7H,(H,21,24)", "smiles": "Fc1ccc(NC(=O)c2cc(Br)nn2c3ncccc3Cl)cc1Cl"}, {"compound_id": 3460703, "pref_name": "4-{4-[2-(4-(2-METHOXYQUINOXALIN-3-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}-5-METHYLTHIAZOL-2-AMINE", "inchikey": "OIWIUHMZFKREIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6OS/c1-17-22(29-25(26)33-17)19-9-7-18(8-10-19)11-12-30-13-15-31(16-14-30)23-24(32-2)28-21-6-4-3-5-20(21)27-23/h3-10H,11-16H2,1-2H3,(H2,26,29)", "smiles": "COc1nc2ccccc2nc1N3CCN(CCc4ccc(cc4)c5nc(N)sc5C)CC3"}, {"compound_id": 3440964, "pref_name": "(11-CYANOIMINO-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-12-YL)-ACETIC ACID METHYLESTER", "inchikey": "PIPPNTBVVWVZAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N4O3/c1-15-7-11(10-5-3-4-6-12(10)22-15)19(8-13(20)21-2)14(18-15)17-9-16/h3-6,11H,7-8H2,1-2H3,(H,17,18)", "smiles": "COC(=O)CN1C2CC(C)(N/C/1=N\\C#N)Oc3ccccc23"}, {"compound_id": 3442143, "pref_name": "(+)-2'-HYDROXYETHYL-2-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]-3-(4-HYDROXYL)PHENYL PROPANATE", "inchikey": "FWRTVELYUCLIGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30ClN5O6/c1-3-28(14-18-6-9-22(25)26-13-18)23-21(30(34)35)15-29(16-27(23)2)20(24(33)36-11-10-31)12-17-4-7-19(32)8-5-17/h4-9,13,20,31-32H,3,10-12,14-16H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)C(Cc3ccc(O)cc3)C(=O)OCCO)[N+](=O)[O-]"}, {"compound_id": 3250082, "pref_name": "2-BROMO-4-HYDROXYACETOPHENONE", "inchikey": "LJYOFQHKEWTQRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2", "smiles": "Oc1ccc(cc1)C(=O)CBr"}, {"compound_id": 3194445, "pref_name": "3-(2-FURYL)PROPYL ACRYLATE", "inchikey": "XEIFSOMSFBBKNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-2-10(11)13-8-4-6-9-5-3-7-12-9/h2-3,5,7H,1,4,6,8H2", "smiles": "C=CC(=O)OCCCc1ccco1"}, {"compound_id": 3442462, "pref_name": "ETHYL 3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)-7-METHYL-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "IFNIKCHUJBMDAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClF3N5O3/c1-3-27-13(25)11-7(2)21-24-12(11)20-22-23(14(24)26)8-4-5-10(16)9(6-8)15(17,18)19/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)nn2C(=O)N(N=Nc12)c3ccc(Cl)c(c3)C(F)(F)F"}, {"compound_id": 3218007, "pref_name": "LORCINADOL", "inchikey": "NCPBMOFVRBEVJY-QPJJXVBHSA-N", "inchi": "InChI=1S/C17H19ClN4/c18-16-8-9-17(20-19-16)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2/b7-4+", "smiles": "Clc1ccc(nn1)N2CCN(CC2)CC=Cc3ccccc3"}, {"compound_id": 3454404, "pref_name": "2-METHYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "LETDRANQSOEVCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl6N3/c1-2-13-3(5(7,8)9)15-4(14-2)6(10,11)12/h1H3", "smiles": "Cc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3196786, "pref_name": "(2E,4Z)-DODECA-2,4-DIENAL", "inchikey": "QKTZBZWNADPFOL-QNRZBPGKSA-N", "inchi": "InChI=1/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3", "smiles": "O=CC=CC=CCCCCCCC"}, {"compound_id": 3242670, "pref_name": "OMOCONAZOLE", "inchikey": "JMFOSJNGKJCTMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3", "smiles": "CC(=C(OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1"}, {"compound_id": 3205907, "pref_name": "5-[(3-CHLORO-O-TOLYL)AZO]QUINOLIN-8-OL", "inchikey": "BKPOSIBVVXFIPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12ClN3O/c1-10-12(17)5-2-6-13(10)19-20-14-7-8-15(21)16-11(14)4-3-9-18-16/h2-9,21H,1H3", "smiles": "ClC1=CC=CC(N=NC=2C=CC(O)=C3N=CC=CC23)=C1C"}, {"compound_id": 3198684, "pref_name": "[4-(1-BROMOETHYL)PHENYL]-2-THIENYL KETONE", "inchikey": "JRQJMRALKCMYNN-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20Br2OS2/c1-15(26)17-3-7-19(8-4-17)21-11-13-29-24(21)23(28)25-22(12-14-30-25)20-9-5-18(6-10-20)16(2)27/h3-16H,1-2H3", "smiles": "O=C(C=1SC=CC1C2=CC=C(C=C2)C(Br)C)C=3SC=CC3C4=CC=C(C=C4)C(Br)C"}, {"compound_id": 3454033, "pref_name": "5-(4-CHLOROBENZYL)-3-(1-HYDROXYETHYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "UTNRARNHWKBMPB-XFFZJAGNSA-N", "inchi": "InChI=1S/C13H12ClNO3/c1-7(16)11-12(17)10(15-13(11)18)6-8-2-4-9(14)5-3-8/h2-5,10,16H,6H2,1H3,(H,15,18)/b11-7-", "smiles": "C\\C(=C/1\\C(=O)NC(Cc2ccc(Cl)cc2)C1=O)\\O"}, {"compound_id": 3245995, "pref_name": "PHENYLALANYLMETHANE", "inchikey": "RTUDQBPZFFIRAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3", "smiles": "[Cl].CC(=O)C(N)Cc1ccccc1"}, {"compound_id": 3232690, "pref_name": "HYDROXYETHYL STEAR- AMIDE-MIPA", "inchikey": "XWMOKHVPUSDTLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)24-21-22(2)27-20-19-25/h22,25H,3-21H2,1-2H3,(H,24,26)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCC(C)OCCO"}, {"compound_id": 3204762, "pref_name": "2H-AZEPIN-7-AMINE, 3,4,5,6-TETRAHYDRO-N-(PHENYLMETHYL)-", "inchikey": "DKKOGBSTGPXBRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2/c1-3-7-12(8-4-1)11-15-13-9-5-2-6-10-14-13/h1,3-4,7-8H,2,5-6,9-11H2,(H,14,15)", "smiles": "C(NC1=NCCCCC1)c1ccccc1"}, {"compound_id": 3210687, "pref_name": "1,4-BUTANEDIOL DIFORMATE", "inchikey": "VLNXNCCWCTUGSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2.2CH2O2/c5-3-1-2-4-6;2*2-1-3/h5-6H,1-4H2;2*1H,(H,2,3)", "smiles": "OC=O.OC=O.OCCCCO"}, {"compound_id": 3243541, "pref_name": "URACIL, 5-BUTYL-6-METHYL-2-THIO-", "inchikey": "CTHUKFGHEPDDJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2OS/c1-3-4-5-7-6(2)10-9(13)11-8(7)12/h3-5H2,1-2H3,(H2,10,11,12,13)", "smiles": "CCCCc1c(C)[nH]c(=S)[nH]c1=O"}, {"compound_id": 3442901, "pref_name": "ETHYL CURCUMIN", "inchikey": "WFBJOIOFNYPMJI-NXZHAISVSA-N", "inchi": "InChI=1S/C23H24O6/c1-3-28-22-13-16(7-11-20(22)26)5-9-18(24)15-19(25)10-6-17-8-12-21(27)23(14-17)29-4-2/h5-14,26-27H,3-4,15H2,1-2H3/b9-5+,10-6+", "smiles": "CCOc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(O)c(OCC)c2)ccc1O"}, {"compound_id": 3448590, "pref_name": "2-OXO-6-PHENETHYL-2H-PYRAN-4-YL 3-P-TOLYLACRYLATE", "inchikey": "GEUXVKHUQXYTHT-WYMLVPIESA-N", "inchi": "InChI=1S/C23H20O4/c1-17-7-9-19(10-8-17)12-14-22(24)27-21-15-20(26-23(25)16-21)13-11-18-5-3-2-4-6-18/h2-10,12,14-16H,11,13H2,1H3/b14-12+", "smiles": "Cc1ccc(\\C=C\\C(=O)OC2=CC(=O)OC(=C2)CCc3ccccc3)cc1"}, {"compound_id": 2127888, "pref_name": "PPI-2458", "inchikey": "QBDVVYNLLXGUGN-XGTBZJOHSA-N", "inchi": "InChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/m1/s1", "smiles": "CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C"}, {"compound_id": 3241881, "pref_name": "DIHYDRO-6-THIOXO-2H-1,3,5-THIADIAZINE-2,4(3H)-DIONE", "inchikey": "KTCNKXGSWSEDQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2N2O2S2/c6-1-4-2(7)9-3(8)5-1/h(H2,4,5,6,7,8)", "smiles": "O=c1[nH]c(=O)sc(=S)[nH]1"}, {"compound_id": 3213354, "pref_name": "ALLYL METHYL TRISULPHIDE", "inchikey": "JGMPRNFEEAJLAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3", "smiles": "S(SC)SCC=C"}, {"compound_id": 3226144, "pref_name": "IMAZAM\u00c3\u00a9THABENZ", "inchikey": "KFEFNHNXZQYTEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3/c1-8(2)15(4)14(20)16-12(17-15)11-7-9(3)5-6-10(11)13(18)19/h5-8H,1-4H3,(H,18,19)(H,16,17,20)", "smiles": "CC(C)C1(C)N=C(NC1=O)c2cc(C)ccc2C(O)=O"}, {"compound_id": 3210333, "pref_name": "SAFRANAL", "inchikey": "SGAWOGXMMPSZPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3", "smiles": "CC1=C(C=O)C(C)(C)CC=C1"}, {"compound_id": 3442713, "pref_name": "6-(5'-CHLORO-2'-PHENYL-1H-INDOL-3'-YL)-2-4-DITHIOXO-1,2,3,4,-TETRAHYDROPYRIMIDIN-5-CARBONITRILE", "inchikey": "IZYRWGVNFVHCBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11ClN4S2/c20-11-6-7-14-12(8-11)15(16(22-14)10-4-2-1-3-5-10)17-13(9-21)18(25)24-19(26)23-17/h1-8,22H,(H2,23,24,25,26)", "smiles": "Clc1ccc2[nH]c(c3ccccc3)c(C4=C(C#N)C(=S)NC(=S)N4)c2c1"}, {"compound_id": 3249598, "pref_name": "2-METHYL-2,4-PENTANEDIOL", "inchikey": "SVTBMSDMJJWYQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3", "smiles": "CC(O)CC(C)(C)O"}, {"compound_id": 3212382, "pref_name": "1,1-HEPTANEDIOL, 1,1-DIACETATE", "inchikey": "FZWKNDYRQQUQEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O4/c1-4-5-6-7-8-11(14-9(2)12)15-10(3)13/h11H,4-8H2,1-3H3", "smiles": "CCCCCCC(OC(C)=O)OC(C)=O"}, {"compound_id": 3449980, "pref_name": "(Z)-4-(2-(1H-IMIDAZOLE-1-CARBONYL)-3,3-DIMETHYLBUT-1-ENYL)BENZONITRILE", "inchikey": "RURYTCDECFEYEX-XNTDXEJSSA-N", "inchi": "InChI=1S/C17H17N3O/c1-17(2,3)15(16(21)20-9-8-19-12-20)10-13-4-6-14(11-18)7-5-13/h4-10,12H,1-3H3/b15-10+", "smiles": "CC(C)(C)\\C(=C\\c1ccc(cc1)C#N)\\C(=O)n2ccnc2"}, {"compound_id": 3247209, "pref_name": "DISODIUM 4-[[2,4-DIHYDROXY-3,5-BIS(PHENYLAZO)PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "XNIGBSIBNLHRCG-UHFFFAOYSA-L", "inchi": "InChI=1/C28H20N6O9S2.2Na/c35-24-14-20(45(41,42)43)12-16-11-19(44(38,39)40)13-21(25(16)24)31-33-23-15-22(32-29-17-7-3-1-4-8-17)27(36)26(28(23)37)34-30-18-9-5-2-6-10-18;;/h1-15,35-37H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C2=C(N=NC3=CC(N=NC=4C=CC=CC4)=C(O)C(N=NC=5C=CC=CC5)=C3O)C=C(C=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 2123487, "pref_name": "CLINDAMYCIN HYDROCHLORIDE", "inchikey": "AUODDLQVRAJAJM-XJQDNNTCSA-N", "inchi": "InChI=1S/C18H33ClN2O5S.ClH/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H/t9-,10+,11-,12+,13-,14+,15+,16+,18+;/m0./s1", "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl"}, {"compound_id": 3430900, "pref_name": "ISOXANTHOHUMOL", "inchikey": "YKGCBLWILMDSAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3", "smiles": "COc1cc(O)c(CC=C(C)C)c2OC(CC(=O)c12)c3ccc(O)cc3"}, {"compound_id": 3428203, "pref_name": "N-(4-(3-BROMOPHENYLAMINO)-3-CYANOQUINOLIN-6-YL)-4-(2-METHOXYETHOXY)BUT-2-YNAMIDE ", "inchikey": "QFRXIKQLGYNTBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19BrN4O3/c1-30-10-11-31-9-3-6-22(29)27-19-7-8-21-20(13-19)23(16(14-25)15-26-21)28-18-5-2-4-17(24)12-18/h2,4-5,7-8,12-13,15H,9-11H2,1H3,(H,26,28)(H,27,29)", "smiles": "COCCOCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1"}, {"compound_id": 3196437, "pref_name": "N-(4-CHLORO-2-METHYLPHENYL)-4-[(2-CHLORO-6-METHYLPHENYL)AZO]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "GVMQDKQWBDVOMI-UHFFFAOYSA-N", "inchi": "InChI=1/C25H19Cl2N3O2/c1-14-6-5-9-20(27)22(14)29-30-23-18-8-4-3-7-16(18)13-19(24(23)31)25(32)28-21-11-10-17(26)12-15(21)2/h3-13,31H,1-2H3,(H,28,32)", "smiles": "O=C(NC1=CC=C(Cl)C=C1C)C2=CC=3C=CC=CC3C(N=NC=4C(Cl)=CC=CC4C)=C2O"}, {"compound_id": 3257668, "pref_name": "[3-(2,5-DIOXO-4-OXAZOLIDINYL)PROPYL]GUANIDINE", "inchikey": "JDPWDIITDFLPBX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12N4O3/c8-6(9)10-3-1-2-4-5(12)14-7(13)11-4/h4H,1-3H2,(H,11,13)(H4,8,9,10)", "smiles": "O=C1OC(=O)C(N1)CCCNC(=N)N"}, {"compound_id": 3448671, "pref_name": "S-[6-(DIETHOXY-THIOPHOSPHORYLSULFANYLMETHYL)-PYRIDIN-2-YLMETHYL]-O,O'-DIETHYL PHOSPHOROTHIOATE", "inchikey": "REXCURJTWGGHNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H27NO6P2S2/c1-5-19-23(17,20-6-2)25-12-14-10-9-11-15(16-14)13-26-24(18,21-7-3)22-8-4/h9-11H,5-8,12-13H2,1-4H3", "smiles": "CCOP(=O)(OCC)SCc1cccc(CSP(=O)(OCC)OCC)n1"}, {"compound_id": 3220830, "pref_name": "4-CYANOPHENYL TRANS-4-(4-BUTYLCYCLOHEXYL)BENZOATE", "inchikey": "QOUBQGAGYOVSAO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H27NO2/c1-2-3-4-18-5-9-20(10-6-18)21-11-13-22(14-12-21)24(26)27-23-15-7-19(17-25)8-16-23/h7-8,11-16,18,20H,2-6,9-10H2,1H3", "smiles": "N#CC1=CC=C(OC(=O)C2=CC=C(C=C2)C3CCC(CCCC)CC3)C=C1"}, {"compound_id": 3244746, "pref_name": "GLYCYRRHETINIC ACID", "inchikey": "MPDGHEJMBKOTSU-YKLVYJNSSA-N", "inchi": "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1", "smiles": "C[C@]1([C@H](CC[C@]2([C@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@](CC5)(C(=O)O)C)C)C)C)C)O)C"}, {"compound_id": 3238808, "pref_name": "PERFLUOROCYCLOHEXANE", "inchikey": "RKIMETXDACNTIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12/c7-1(8)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12", "smiles": "FC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3196059, "pref_name": "2-(4'-(1-HYDROXY-2-METHYLPROPYL)PHENYL)PROPIONIC ACID", "inchikey": "RMOQYHYFRKTDRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9,12,14H,1-3H3,(H,15,16)", "smiles": "CC(C)C(c1ccc(cc1)C(C)C(=O)O)O"}, {"compound_id": 3225538, "pref_name": "AGENT ORANGE", "inchikey": "OLAOGBRYSBMLAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13Cl3O3.C12H14Cl2O3/c1-2-3-4-17-12(16)7-18-11-6-9(14)8(13)5-10(11)15;1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h5-6H,2-4,7H2,1H3;4-5,7H,2-3,6,8H2,1H3", "smiles": "CCCCOC(=O)COC1=C(Cl)C=C(Cl)C=C1.CCCCOC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1"}, {"compound_id": 3451337, "pref_name": "N'-(PROPAN-2-YLIDENE)-4-(1H-2,5-DIMETHYLPYRROL-1-YL)BENZOHYDRAZIDE", "inchikey": "LBMFAUYZGOESBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O/c1-11(2)17-18-16(20)14-7-9-15(10-8-14)19-12(3)5-6-13(19)4/h5-10H,1-4H3,(H,18,20)", "smiles": "CC(=NNC(=O)c1ccc(cc1)n2c(C)ccc2C)C"}, {"compound_id": 3449211, "pref_name": "(2R,3S,4R,5S,)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)-1-OXA-6,8-DIAZASPIRO[4.4]NONAN-7-ONE", "inchikey": "RRVCRKGYSFQWJY-WYWMIBKRSA-N", "inchi": "InChI=1S/C7H12N2O5/c10-1-3-4(11)5(12)7(14-3)2-8-6(13)9-7/h3-5,10-12H,1-2H2,(H2,8,9,13)/t3-,4-,5-,7+/m1/s1", "smiles": "OC[C@H]1O[C@@]2(CNC(=O)N2)[C@H](O)[C@@H]1O"}, {"compound_id": 3216969, "pref_name": "UROBILINOGEN", "inchikey": "KSQFFJKKJAEKTB-KAYWLYCHSA-N", "inchi": "InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t26-,27-/m1/s1", "smiles": "CCC1=C(C)C(=O)N[C@@H]1Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C"}, {"compound_id": 3227157, "pref_name": "5-ETHYL-8-(2-METHOXY-2-OXOETHYL)-5,6,7,8-TETRAHYDRONAPHTHALENE-2-SULFONIC ACID", "inchikey": "NTEVHCRIRQXHIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O5S/c1-3-10-4-5-11(8-15(16)20-2)14-9-12(21(17,18)19)6-7-13(10)14/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18,19)", "smiles": "O=S(=O)(O)c1ccc2c(c1)C(CCC2CC)CC(=O)OC"}, {"compound_id": 3449218, "pref_name": "4-HYDROXY-3-METHYL-2-[2(E)-1-HYDROXY-2-NONENYL]-QUINOLINE", "inchikey": "VNSNXWPPMLUNFB-MDWZMJQESA-N", "inchi": 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ACID YELLOW 218", "inchikey": "HKAOXGYNZYWYAQ-ZIJRHPRENA-L", "inchi": "InChI=1S/C29H37Cl2N5O9S2/c1-3-4-5-6-7-8-9-10-11-12-15-45-29(38)32-20-13-14-25(46(39,40)41)23(16-20)33-34-27-19(2)35-36(28(27)37)24-17-22(31)26(18-21(24)30)47(42,43)44/h13-14,16-18,27H,3-12,15H2,1-2H3,(H,32,38)(H,39,40,41)(H,42,43,44)/b34-33+/t27-/m0/s1", "smiles": "[Na+].[Na+].CCCCCCCCCCCCOC(=O)Nc1cc(N=NC2C(=NN(C2=O)c2cc(Cl)c(cc2Cl)S(=O)(=O)[O-])C)c(cc1)S(=O)(=O)[O-]"}, {"compound_id": 3231157, "pref_name": "3-CHLOROPYRIDINE", "inchikey": "PWRBCZZQRRPXAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClN/c6-5-2-1-3-7-4-5/h1-4H", "smiles": "Clc1cccnc1"}, {"compound_id": 3209599, "pref_name": "METHYL 2-OXOPYRROLIDIN-1-ACETATE", "inchikey": "HPDZYDTXCOFUOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-11-7(10)5-8-4-2-3-6(8)9/h2-5H2,1H3", "smiles": "COC(=O)CN1CCCC1=O"}, {"compound_id": 3459772, "pref_name": "4-ETHYLPHENYL 1-PHENYL-3-(THIOPHEN-3-YL)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "GRYPGZPXOCEGKZ-UHFFFAOYSA-N", "inchi": 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"HNOSJIVHYZWJSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9F3N2O2S/c15-14(16,17)11-2-1-3-13(8-11)22(20,21)19-12-6-4-10(9-18)5-7-12/h1-8,19H", "smiles": "FC(F)(F)c1cccc(c1)S(=O)(=O)Nc2ccc(cc2)C#N"}, {"compound_id": 3458407, "pref_name": "3-((6-BENZYL-5-HYDROXY-2-OXO-4-PHENETHYLTETRAHYDROPYRIMIDIN-1(2H)-YL)METHYL)BENZAMIDE", "inchikey": "LEKZXRMIXMQSLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N3O3/c28-26(32)22-13-7-12-21(16-22)18-30-24(17-20-10-5-2-6-11-20)25(31)23(29-27(30)33)15-14-19-8-3-1-4-9-19/h1-13,16,23-25,31H,14-15,17-18H2,(H2,28,32)(H,29,33)", "smiles": "NC(=O)c1cccc(CN2C(Cc3ccccc3)C(O)C(CCc4ccccc4)NC2=O)c1"}, {"compound_id": 3209882, "pref_name": "4P-HYDROXYFENOPROFEN", "inchikey": "RIGQDHFDPVTTEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4/c1-10(15(17)18)11-3-2-4-14(9-11)19-13-7-5-12(16)6-8-13/h2-10,16H,1H3,(H,17,18)", "smiles": "CC(c1cccc(c1)Oc1ccc(cc1)O)C(=O)O"}, {"compound_id": 3431617, "pref_name": "(E)-1-(NAPHTH-2-YL)-3-(3-NITROPHENYL)-PROP-2-EN-1-ONE ", "inchikey": 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3-[[4-[[4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-5-SULPHONATO-1-NAPHTHYL]AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "ZZMATQLWXCUYFJ-UHFFFAOYSA-J", "inchi": "InChI=1/C33H22ClN9O12S4.4Na/c34-31-37-32(35)39-33(38-31)36-26-12-11-24(20-4-2-6-28(30(20)26)58(50,51)52)43-42-23-9-10-25(21-15-17(56(44,45)46)7-8-18(21)23)41-40-16-13-22-19(29(14-16)59(53,54)55)3-1-5-27(22)57(47,48)49;;;;/h1-15H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,35,36,37,38,39);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC=3C=CC(NC=4N=C(Cl)N=C(N4)N)=C5C3C=CC=C5S(=O)(=O)[O-])=CC=C(N=NC=6C=C7C(C=CC=C7S(=O)(=O)[O-])=C(C6)S(=O)(=O)[O-])C2C1"}, {"compound_id": 3437505, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(2-CHLOROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "PPKCCYQLMIDYQY-QNEJGDQOSA-N", "inchi": "InChI=1S/C28H24Cl2N4O2/c1-36-22-13-11-19(12-14-22)23-18-26(35)34(21-8-6-7-20(29)17-21)28(33-15-4-5-16-33)27(23)32-31-25-10-3-2-9-24(25)30/h2-3,6-14,17-18H,4-5,15-16H2,1H3/b32-31+", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2N=Nc3ccccc3Cl)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3232609, "pref_name": "4-OCTYNE", "inchikey": "GZTNBKQTTZSQNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3", "smiles": "CCCC#CCCC"}, {"compound_id": 3241051, "pref_name": "POTASSIUM N-((PERFLUOROOCTYL)-2-HYDROXYPROPYL)-N-METHYLGLYCINATE", "inchikey": "ZKOCMECLPOODCE-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H12F17NO3/c1-32(4-6(34)35)3-5(33)2-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5,33H,2-4H2,1H3,(H,34,35)", "smiles": "[K+].CN(CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC([O-])=O"}, {"compound_id": 3223972, "pref_name": "HOMOVANILLIC ACID", "inchikey": "QRMZSPFSDQBLIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)", "smiles": "COC1=C(C=CC(=C1)CC(=O)O)O"}, {"compound_id": 3213019, "pref_name": "2-CHLORO-1-(3,4-DIFLUORO-PHENYL)-ETHANONE", "inchikey": "VMEDAWUIKFAFJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2", "smiles": "Fc1ccc(cc1F)C(=O)CCl"}, {"compound_id": 3229963, "pref_name": "TEMOZOLOMIDE", "inchikey": "BPEGJWRSRHCHSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)", "smiles": "Cn1nnc2c(ncn2c1=O)C(N)=O"}, {"compound_id": 3236835, "pref_name": "BIS(2,6-DIMETHYL-4-NITROPHENYL) [(2,4-DIOXO-1,3-DIAZETIDINE-1,3-DIYL)BIS(6-METHYL-3,1-PHENYLENE)]BISCARBAMATE", "inchikey": "XCXQYMMMWHWPFX-UHFFFAOYSA-N", "inchi": "InChI=1/C34H30N6O10/c1-17-7-9-23(15-27(17)35-31(41)49-29-19(3)11-25(39(45)46)12-20(29)4)37-33(43)38(34(37)44)24-10-8-18(2)28(16-24)36-32(42)50-30-21(5)13-26(40(47)48)14-22(30)6/h7-16H,1-6H3,(H,35,41)(H,36,42)", "smiles": "O=C(OC=1C(=CC(=CC1C)[N+](=O)[O-])C)NC2=CC(=CC=C2C)N3C(=O)N(C3=O)C4=CC=C(C(=C4)NC(=O)OC=5C(=CC(=CC5C)[N+](=O)[O-])C)C"}, {"compound_id": 3246747, "pref_name": "BENZYLDIMETHYL[3-[(1-OXOTETRADECYL)AMINO]PROPYL]AMMONIUM CHLORIDE", "inchikey": "JQQZCIIDNVIQKO-UHFFFAOYSA-N", "inchi": "InChI=1/C26H46N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-21-26(29)27-22-18-23-28(2,3)24-25-19-15-14-16-20-25;/h14-16,19-20H,4-13,17-18,21-24H2,1-3H3;1H", "smiles": "[Cl-].O=C(NCCC[N+](C)(C)CC=1C=CC=CC1)CCCCCCCCCCCCC"}, {"compound_id": 3212911, "pref_name": "5-CHLOROSALICYLALDEHYDE", "inchikey": "FUGKCSRLAQKUHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H", "smiles": "Oc1c(C=O)cc(Cl)cc1"}, {"compound_id": 3213295, "pref_name": "2-NAPHTHALENESULFONIC ACID, 5-AMINO-1-HYDROXY-", "inchikey": "WIBJYEYYELZZGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO4S/c11-8-3-1-2-7-6(8)4-5-9(10(7)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)", "smiles": "Nc1cccc2c1ccc(c2O)S(=O)(=O)O"}, {"compound_id": 3442823, "pref_name": "4-ACETYL-2-(4'-METHYL)PHENYL-5-METHYL-1-VINYL-2,3-DIHYDRO-1H-1,2,3-TRIAZOLE", "inchikey": "UXDJHWQZWGHQAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O/c1-5-16-11(3)14(12(4)18)15-17(16)13-8-6-10(2)7-9-13/h5-9,15H,1H2,2-4H3", "smiles": "CC(=O)C1=C(C)N(C=C)N(N1)c2ccc(C)cc2"}, {"compound_id": 3241716, "pref_name": "CARBONIC ACID SODIUM SALT (1:2)", "inchikey": "CDBYLPFSWZWCQE-UHFFFAOYSA-L", "inchi": "InChI=1/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]C(=O)[O-]"}, {"compound_id": 3231283, "pref_name": "7-BUTOXY-2H-CHROMEN-2-ONE", "inchikey": "BDOGTORASJEUBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3/c1-2-3-8-15-11-6-4-10-5-7-13(14)16-12(10)9-11/h4-7,9H,2-3,8H2,1H3", "smiles": "CCCCOc1ccc2ccc(=O)oc2c1"}, {"compound_id": 2126851, "pref_name": "GLASDEGIB", "inchikey": "SFNSLLSYNZWZQG-VQIMIIECSA-N", "inchi": "InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1", "smiles": "CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1"}, {"compound_id": 3255865, "pref_name": "3-(DOCOSYLAMINO)PROPIONONITRILE", "inchikey": "LHWCMSVFDYDFMV-UHFFFAOYSA-N", "inchi": "InChI=1/C25H50N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26/h27H,2-22,24-25H2,1H3", "smiles": "N#CCCNCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3217349, "pref_name": "3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-PENTADECAFLUORONONAN-2-ONE", "inchikey": "LFMZSQGESVNRLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3F15O/c1-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3", "smiles": "CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3257958, "pref_name": "2-NITROBENZYLIDENE DI(ACETATE)", "inchikey": "PMZHONATLZBKIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO6/c1-7(13)17-11(18-8(2)14)9-5-3-4-6-10(9)12(15)16/h3-6,11H,1-2H3", "smiles": "CC(=O)OC(OC(=O)C)c1ccccc1[N+](=O)[O-]"}, {"compound_id": 3453645, "pref_name": "S-SEC-BUTYL O-ETHYL 4-METHOXY-2-OXOOXAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "WCIZGKFJCMTNRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20NO5PS/c1-5-8(3)18-17(13,16-6-2)11-9(14-4)7-15-10(11)12/h8-9H,5-7H2,1-4H3", "smiles": "CCOP(=O)(SC(C)CC)N1C(COC1=O)OC"}, {"compound_id": 3205288, "pref_name": "1,5-DIOXASPIRO[5.5]UNDECANE, 2-METHYL-", "inchikey": "AUXQNFDMCKINEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-9-5-8-11-10(12-9)6-3-2-4-7-10/h9H,2-8H2,1H3", "smiles": "CC1CCOC2(CCCCC2)O1"}, {"compound_id": 3203135, "pref_name": "2-PROPENOIC ACID, 2-HYDROXYETHYL ESTER, REACTION PRODUCTS WITH HEXAKIS(METHOXYMETHYL)MELAMINE", "inchikey": "HWFXLHWOVUSTRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30N6O6.C5H8O3/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6;1-2-5(7)8-4-3-6/h7-12H2,1-6H3;2,6H,1,3-4H2", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC.C=CC(=O)OCCO"}, {"compound_id": 3445967, "pref_name": "N-(BUT-2-ENOYL)-1,2,3,4-TETRAHYDRO-6-METHYL-4-(3-NITROPHENYL)-2-THIOPYRIMIDINE-5-CARBOHYDRAZIDE", "inchikey": "HIXDONRHNAVRSE-HWKANZROSA-N", "inchi": "InChI=1S/C16H17N5O4S/c1-3-5-12(22)19-20-15(23)13-9(2)17-16(26)18-14(13)10-6-4-7-11(8-10)21(24)25/h3-8,14H,1-2H3,(H,19,22)(H,20,23)(H2,17,18,26)/b5-3+", "smiles": "C\\C=C\\C(=O)NNC(=O)C1=C(C)NC(=S)NC1c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3214374, "pref_name": "1-[3-(HYDROXYMETHYL)PYRIDIN-2-YL)-4-METHYL-2-PHENYLPIPERAZINE", "inchikey": "PYZPABZGIRHQTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O/c1-19-10-11-20(17-15(13-21)8-5-9-18-17)16(12-19)14-6-3-2-4-7-14/h2-9,16,21H,10-13H2,1H3", "smiles": "CN1CCN(C(C1)c1ccccc1)c1ncccc1CO"}, {"compound_id": 3452127, "pref_name": "3-(4-DIETHYLAMINOPHENYL)-1-{5-[3-(4-DIETHYLAMINOPHENYL)-2-PROPENOYL]-2,4-DIHYDROXYPHENYL}-2-PROPEN-1-ONE", "inchikey": "AWNUSASLTFVHSH-IWGRKNQJSA-N", "inchi": "InChI=1S/C32H36N2O4/c1-5-33(6-2)25-15-9-23(10-16-25)13-19-29(35)27-21-28(32(38)22-31(27)37)30(36)20-14-24-11-17-26(18-12-24)34(7-3)8-4/h9-22,37-38H,5-8H2,1-4H3/b19-13+,20-14+", "smiles": "CCN(CC)c1ccc(\\C=C\\C(=O)c2cc(C(=O)\\C=C\\c3ccc(cc3)N(CC)CC)c(O)cc2O)cc1"}, {"compound_id": 3260716, "pref_name": "26-HYDROXY-3,6,9,12,15,18,21,24-OCTAOXAHEXACOSYL DECANOATE", "inchikey": "FQMWYTGVOFPLEO-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCC"}, {"compound_id": 3428593, "pref_name": "2,3-BIS(4-HYDROXYPHENYL)ACRYLONITRILE ", "inchikey": "UAUCPJKNJJZFOE-UKTHLTGXSA-N", "inchi": "InChI=1S/C15H11NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-9,17-18H/b13-9+", "smiles": "Oc1ccc(\\C=C(/C#N)\\c2ccc(O)cc2)cc1"}, {"compound_id": 3233802, "pref_name": "4-(TRIFLUOROMETHYL)PERFLUORO-2-PENTENE", "inchikey": "SAPOZTRFWJZUFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12/c7-1(2(8)4(10,11)12)3(9,5(13,14)15)6(16,17)18/b2-1+", "smiles": "FC(=C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3204900, "pref_name": "CHOLESTERYL OLEATE", "inchikey": "RJECHNNFRHZQKU-RMUVNZEASA-N", "inchi": "InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C"}, {"compound_id": 3243978, "pref_name": "(S)-4-ISOPROPYLOXAZOLIDINE-2,5-DIONE", "inchikey": "XNCNNYXFGGTEMT-BYPYZUCNSA-N", "inchi": "InChI=1/C6H9NO3/c1-3(2)4-5(8)10-6(9)7-4/h3-4H,1-2H3,(H,7,9)", "smiles": "O=C1OC(=O)C(N1)C(C)C"}, {"compound_id": 3227114, "pref_name": "2-[[4-(2,2-DICYANOVINYL)-3-METHYLPHENYL]ETHYLAMINO]ETHYL 4-(TRICHLOROMETHYL)BENZOATE", "inchikey": "VOLKPDDHJOZOPT-UHFFFAOYSA-N", "inchi": "InChI=1/C23H20Cl3N3O2/c1-3-29(21-9-6-19(16(2)12-21)13-17(14-27)15-28)10-11-31-22(30)18-4-7-20(8-5-18)23(24,25)26/h4-9,12-13H,3,10-11H2,1-2H3", "smiles": "N#CC(C#N)=CC1=CC=C(C=C1C)N(CC)CCOC(=O)C2=CC=C(C=C2)C(Cl)(Cl)Cl"}, {"compound_id": 3214727, "pref_name": "2-ISOPROPOXYETHANOL", "inchikey": "HCGFUIQPSOCUHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3", "smiles": "CC(C)OCCO"}, {"compound_id": 3255096, "pref_name": "5-(4-PYRIDYLMETHYLIDENE)HEXAHYDROPYRIMIDINE-2,4,6-TRIONE", "inchikey": "HUPODFHCNLKIGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N3O3/c14-8-7(9(15)13-10(16)12-8)5-6-1-3-11-4-2-6/h1-5H,(H2,12,13,14,15,16)", "smiles": "C1=CN=CC=C1C=C2C(=O)NC(=O)NC2=O"}, {"compound_id": 3248454, "pref_name": "CYCLOHEXYL ACETATE", "inchikey": "YYLLIJHXUHJATK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3", "smiles": "CC(=O)OC1CCCCC1"}, {"compound_id": 3236132, "pref_name": "17\u0391-HYDROXYPREGNENOLONE", "inchikey": "JERGUCIJOXJXHF-TVWVXWENSA-N", "inchi": "InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1", "smiles": "O=C(C)C2(O)C1(CCC3C(C1CC2)C/C=C4C3(CCC(O)C4)C)C"}, {"compound_id": 3199623, "pref_name": "N-DEMETHYL-CYAMEMAZINE", "inchikey": "RJBGVEFRAZYALY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3S/c1-13(11-20-2)12-21-15-5-3-4-6-17(15)22-18-8-7-14(10-19)9-16(18)21/h3-9,13,20H,11-12H2,1-2H3", "smiles": "CC(CNC)CN1c2ccccc2Sc2ccc(cc12)C#N"}, {"compound_id": 3260281, "pref_name": "ALNESPIRONE", "inchikey": "DLLULNTXJPATBC-FQEVSTJZSA-N", "inchi": "InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3/t20-/m0/s1", "smiles": "CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]3COc4cccc(OC)c4C3"}, {"compound_id": 3258140, "pref_name": "ACETIC ACID, (4-BROMOPHENOXY)-", "inchikey": "SZEBGAQWWSUOHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)COc1ccc(Br)cc1"}, {"compound_id": 3260700, "pref_name": "2-AMINOIMIDAZOLINE HYDROCHLORIDE", "inchikey": "RZISTNHSOMNHDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7N3.ClH/c4-3-5-1-2-6-3;/h1-2H2,(H3,4,5,6);1H", "smiles": "Cl.NC1=NCCN1"}, {"compound_id": 3221151, "pref_name": "SQUARIC ACID", "inchikey": "PWEBUXCTKOWPCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H", "smiles": "OC1=C(O)C(=O)C1=O"}, {"compound_id": 3231318, "pref_name": "BENZOIC ACID, 2-BROMO-, METHYL ESTER", "inchikey": "SWGQITQOBPXVRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3", "smiles": "COC(=O)c1c(Br)cccc1"}, {"compound_id": 3456902, "pref_name": "(E)-(2-((2-CHLOROPHENOXY)METHYL)PHENYL)(1-METHYL-1H-IMIDAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "FUNDUINSFOHDKB-RELWKKBWSA-N", "inchi": "InChI=1S/C19H18ClN3O2/c1-23-12-11-21-19(23)18(22-24-2)15-8-4-3-7-14(15)13-25-17-10-6-5-9-16(17)20/h3-12H,13H2,1-2H3/b22-18+", "smiles": "CO\\N=C(/c1ccccc1COc2ccccc2Cl)\\c3nccn3C"}, {"compound_id": 3224523, "pref_name": "BUTYL 2,3,4,4-TETRACHLORO-2-BUTENOATE", "inchikey": "XKEIIIHSHOBHEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10Cl4O2/c1-2-3-4-14-8(13)6(10)5(9)7(11)12/h7H,2-4H2,1H3", "smiles": "O=C(OCCCC)C(Cl)=C(Cl)C(Cl)Cl"}, {"compound_id": 3256542, "pref_name": "BIS(4-AMINO-2,3-DICHLOROPHENYL)METHANE", "inchikey": "PPUHQXZSLCCTAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl4N2/c14-10-6(1-3-8(18)12(10)16)5-7-2-4-9(19)13(17)11(7)15/h1-4H,5,18-19H2", "smiles": "Nc1ccc(Cc2ccc(N)c(Cl)c2Cl)c(Cl)c1Cl"}, {"compound_id": 3256505, "pref_name": "BUTYL 3-HYDROXY-3-METHYL-5-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)PENT-4-EN-1-OATE", "inchikey": "QRQVLSMUEPAWSS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H32O3/c1-6-7-13-22-17(20)14-19(5,21)12-10-16-15(2)9-8-11-18(16,3)4/h9-10,12,16,21H,6-8,11,13-14H2,1-5H3", "smiles": "O=C(OCCCC)CC(O)(C=CC1C(=CCCC1(C)C)C)C"}, {"compound_id": 3458518, "pref_name": "(2-BROMO-ETHYL)-(6-METHYL-BENZOTHIAZOL-2-YL)-AMINE", "inchikey": "NKRLGXNTUYTCED-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrN2S/c1-7-2-3-8-9(6-7)14-10(13-8)12-5-4-11/h2-3,6H,4-5H2,1H3,(H,12,13)", "smiles": "Cc1ccc2nc(NCCBr)sc2c1"}, {"compound_id": 3236491, "pref_name": "A-(TRICHLOROMETHYL)BENZYL PROPIONATE", "inchikey": "UCXKKRMHRMTKQF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11Cl3O2/c1-2-9(15)16-10(11(12,13)14)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3", "smiles": "O=C(OC(C=1C=CC=CC1)C(Cl)(Cl)Cl)CC"}, {"compound_id": 3458976, "pref_name": "1'-[1'-METHOXY-6H, 7H-INDOLO[2,3-C]ISOQUINOLIN-5-ONE-6-YL]FORMYL-3'-METHYLPYRAZOLE-5'-ONE", "inchikey": "MZUJNXSPZIVFAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O4/c1-11-9-17(26)25(23-11)21(28)24-19-18(13-5-3-4-6-14(13)20(24)27)15-10-12(29-2)7-8-16(15)22-19/h3-8,10,22H,9H2,1-2H3", "smiles": "COc1ccc2[nH]c3N(C(=O)N4N=C(C)CC4=O)C(=O)c5ccccc5c3c2c1"}, {"compound_id": 3227619, "pref_name": "(R)-3,4,5,6-TETRAHYDRO-5-METHYL-1-PHENYL-1H-2,5-BENZOXAZOCINE HYDROCHLORIDE", "inchikey": "CNNVSINJDJNHQK-UNTBIKODSA-N", "inchi": "InChI=1/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H", "smiles": "Cl.CN1CCO[C@H](c2ccccc2)c3ccccc3C1"}, {"compound_id": 3457617, "pref_name": "2-(4-(3-(5-(4-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YLTHIO)PROPYL)PIPERAZIN-1-YL)BENZO[D]OXAZOLE", "inchikey": "QILYXFORTHTCRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN5O2S/c23-17-8-6-16(7-9-17)20-25-26-22(30-20)31-15-3-10-27-11-13-28(14-12-27)21-24-18-4-1-2-5-19(18)29-21/h1-2,4-9H,3,10-15H2", "smiles": "Fc1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4oc5ccccc5n4)nn2"}, {"compound_id": 3434629, "pref_name": "(2R,3S,5R)-2-(HYDROXYMETHYL)-5-(3-(4-NITROPHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-3-OL", "inchikey": "YLWNTMXLGRUMCS-QJPTWQEYSA-N", "inchi": "InChI=1S/C13H14N4O7Se/c18-6-11-10(19)5-12(24-11)16-7-14-13(15-16)25(22,23)9-3-1-8(2-4-9)17(20)21/h1-4,7,10-12,18-19H,5-6H2/t10-,11+,12+/m0/s1", "smiles": "OC[C@H]1O[C@H](C[C@@H]1O)n2cnc(n2)[Se](=O)(=O)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3233100, "pref_name": "2,2-DIBUTYLDIHYDRO-6H-1,3,2-OXATHIASTANNIN-6-ONE", "inchikey": "IRIAEMUUDSWZOX-UHFFFAOYSA-L", "inchi": "InChI=1/2C4H9.C3H6O2S.Sn/c2*1-3-4-2;4-3(5)1-2-6;/h2*1,3-4H2,2H3;6H,1-2H2,(H,4,5);/q;;;+2/p-2/rC11H22O2SSn/c1-3-5-9-15(10-6-4-2)13-11(12)7-8-14-15/h3-10H2,1-2H3", "smiles": "O=C1O[Sn](SCC1)(CCCC)CCCC"}, {"compound_id": 3195408, "pref_name": "3-METHYL-1,1-DI-ISOPENTYLOXYBUTANE", "inchikey": "JZZYTJHSNUMURA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32O2/c1-12(2)7-9-16-15(11-14(5)6)17-10-8-13(3)4/h12-15H,7-11H2,1-6H3", "smiles": "CC(C)CCOC(CC(C)C)OCCC(C)C"}, {"compound_id": 3447031, "pref_name": "BUTILATE", "inchikey": "JAYHROIJQUAQCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NOS/c1-6-12-9(11)10(7(2)3)8(4)5/h7-8H,6H2,1-5H3", "smiles": "CCSC(=O)N(C(C)C)C(C)C"}, {"compound_id": 3439721, "pref_name": "3-(2-((PIPERIDIN-1-YL)METHYLAMINO)-6-(3-CHLOROPHENYL)PYRIMIDIN-4-YL)-6-BROMO-2H-CHROMEN-2-ONE", "inchikey": "SQJBXQKGIBJQLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22BrClN4O2/c26-18-7-8-23-17(11-18)13-20(24(32)33-23)22-14-21(16-5-4-6-19(27)12-16)29-25(30-22)28-15-31-9-2-1-3-10-31/h4-8,11-14H,1-3,9-10,15H2,(H,28,29,30)", "smiles": "Clc1cccc(c1)c2cc(nc(NCN3CCCCC3)n2)C4=Cc5cc(Br)ccc5OC4=O"}, {"compound_id": 3238090, "pref_name": "TISOCROMIDE", "inchikey": "CXGGLKVQGDLNGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30N2O6S/c1-12(11-19(2,3)21(4)5)20-18(22)16-9-13-8-14(25-6)15(26-7)10-17(13)28(23,24)27-16/h8,10,12,16H,9,11H2,1-7H3,(H,20,22)", "smiles": "COc1cc2CC(O[S](=O)(=O)c2cc1OC)C(=O)NC(C)CC(C)(C)N(C)C"}, {"compound_id": 2125517, "pref_name": "TRIAMTERENE", "inchikey": "FNYLWPVRPXGIIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)", "smiles": "Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1"}, {"compound_id": 3444146, "pref_name": "1-(4-NITRO-PHENYL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "RRZSDACGCHJFGO-MDZDMXLPSA-N", "inchi": "InChI=1S/C24H26N2O6/c1-25-13-11-17(12-14-25)23-22(31-3)15-21(30-2)19(24(23)32-4)9-10-20(27)16-5-7-18(8-6-16)26(28)29/h5-11,15H,12-14H2,1-4H3/b10-9+", "smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\\C=C\\C(=O)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3442728, "pref_name": "1-BUTYL-3-(2-CHLOROPHENYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-2-THIOXOTETRAHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "WWDWFKZGCMRFPY-CUCSMPGESA-N", "inchi": "InChI=1S/C22H29ClN2O5S/c1-5-6-11-24-15(17-18(27-4)19-20(28-17)30-22(2,3)29-19)12-16(26)25(21(24)31)14-10-8-7-9-13(14)23/h7-10,15,17-20H,5-6,11-12H2,1-4H3/t15?,17-,18+,19-,20-/m1/s1", "smiles": "CCCCN1C(CC(=O)N(C1=S)c2ccccc2Cl)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC"}, {"compound_id": 3444832, "pref_name": "5-(((4-BROMOPHENETHYL)(4-METHOXYBENZYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "YZCWUHBKKLSJER-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26BrNO3/c1-28-22-10-5-19(6-11-22)16-26(14-13-18-3-8-21(25)9-4-18)17-20-7-12-24(29-2)23(27)15-20/h3-12,15,27H,13-14,16-17H2,1-2H3", "smiles": "COc1ccc(CN(CCc2ccc(Br)cc2)Cc3ccc(OC)c(O)c3)cc1"}, {"compound_id": 3233915, "pref_name": "2,2,2-TRIFLUOROETHANEDIOL", "inchikey": "VGJWVEYTYIBXIA-UHFFFAOYSA-N", "inchi": "InChI=1/C2H3F3O2/c3-2(4,5)1(6)7/h1,6-7H", "smiles": "FC(F)(F)C(O)O"}, {"compound_id": 3226216, "pref_name": "3-[(CARBOXYMETHOXY)METHYL]HEPTANOIC ACID", "inchikey": "BZWMLZQKBFATEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O5/c1-2-3-4-8(5-9(11)12)6-15-7-10(13)14/h8H,2-7H2,1H3,(H,11,12)(H,13,14)", "smiles": "CCCCC(COCC(=O)O)CC(=O)O"}, {"compound_id": 3223662, "pref_name": "(Z)-1-(OCTADEC-9-ENYLAMMONIO)PROPANE-3-AMMONIUM DIACETATE", "inchikey": "TUFJPPAQOXUHRI-MDZDMXLPSA-N", "inchi": "InChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9+", "smiles": "CCCCCCCC/C=C/CCCCCCCCNCCCN.CC(O)=O.CC(O)=O"}, {"compound_id": 3257191, "pref_name": "2,8-DIAMINO-1,5-DIHYDROXYANTHRAQUINONE", "inchikey": "LKQHERLUEBGWGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O4/c15-6-3-4-8(17)11-10(6)14(20)9-5(12(11)18)1-2-7(16)13(9)19/h1-4,17,19H,15-16H2", "smiles": "Nc1c(O)c2c(cc1)C(=O)c1c(O)ccc(N)c1C2=O"}, {"compound_id": 3215078, "pref_name": "3,4,5-TRIMETHOXYPHENYLACETIC ACID", "inchikey": "DDSJXCGGOXKGSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)", "smiles": "COc1cc(CC(=O)O)cc(OC)c1OC"}, {"compound_id": 3458254, "pref_name": "1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID NAPHTHALEN-2-YL ESTER", "inchikey": "NOVKISNZTSQBHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17N3O2/c29-25(30-22-11-10-18-6-4-5-7-20(18)16-22)23-17-28(21-8-2-1-3-9-21)27-24(23)19-12-14-26-15-13-19/h1-17H", "smiles": "O=C(Oc1ccc2ccccc2c1)c3cn(nc3c4ccncc4)c5ccccc5"}, {"compound_id": 3243319, "pref_name": "GONIODOMIN A", "inchikey": "UBLDAHNUOSMNHW-QKVMJORQSA-N", "inchi": "InChI=1/C43H60O12/c1-22-18-19-49-43(48,28(22)7)36-13-8-10-29(44)37(46)27(6)31-16-17-34(50-31)32-11-9-12-33(51-32)35-15-14-25(4)42(54-35)21-24(3)26(5)39(55-42)40-30(45)20-23(2)38(53-40)41(47)52-36/h8-9,11,13,22,24,28-40,44-46,48H,2,4-6,10,12,14-21H2,1,3,7H3/b13-8-/t22-,24+,28+,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,42-,43+/s2", "smiles": "[H][C@@]12CC[C@]([H])(O1)[C@]1([H])O[C@@]([H])(CC=C1)[C@]1([H])CCC(=C)[C@@]3(C[C@@H](C)C(=C)[C@@]([H])(O3)[C@@]3([H])O[C@]([H])(C(=C)C[C@@H]3O)C(=O)O[C@@H](C=C/C[C@@H](O)[C@H](O)C2=C)[C@]2(O)OCC[C@H](C)[C@H]2C)O1"}, {"compound_id": 3238355, "pref_name": "CYCLOHEXYL-1,1'-BIPHENYL", "inchikey": "GRZJZRHVJAXMRR-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20/c1-3-9-15(10-4-1)17-13-7-8-14-18(17)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16H,2,5-6,11-12H2", "smiles": "C=1C=CC(=CC1)C=2C=CC=CC2C3CCCCC3"}, {"compound_id": 3457477, "pref_name": "TRANS-[1-{4-[3-(1,3-BENZODIOXOL-5-YL)PROP-2-EN-1-YLIDENE]AMINO]PHENYL}ETHAN-1-ONE", "inchikey": "PQRVXEMOGGWXIJ-MQWSALKESA-N", "inchi": "InChI=1S/C18H15NO3/c1-13(20)15-5-7-16(8-6-15)19-10-2-3-14-4-9-17-18(11-14)22-12-21-17/h2-11H,12H2,1H3/b3-2+,19-10+", "smiles": "CC(=O)c1ccc(cc1)\\N=C\\C=C\\c2ccc3OCOc3c2"}, {"compound_id": 3458559, "pref_name": "1-(4-CHLOROBENZYLOXY)-5-ETHYL-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "YOHWHFWCDOABJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O2S2/c1-2-16-17(23)21-19(25)22(18(16)26-15-6-4-3-5-7-15)24-12-13-8-10-14(20)11-9-13/h3-11H,2,12H2,1H3,(H,21,23,25)", "smiles": "CCC1=C(Sc2ccccc2)N(OCc3ccc(Cl)cc3)C(=S)NC1=O"}, {"compound_id": 3221078, "pref_name": "10H-PHENOTHIAZINE, 10-METHYL-", "inchikey": "QXBUYALKJGBACG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NS/c1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2-9H,1H3", "smiles": "CN1c2ccccc2Sc2ccccc12"}, {"compound_id": 2324489, "pref_name": "BISTHIANOSTAT", "inchikey": "MVJAEZIEZVJAFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4O3S2/c20-10(19-22)3-1-2-6-16-13(21)11-12(9-4-5-9)24-15(18-11)14-17-7-8-23-14/h7-9,22H,1-6H2,(H,16,21)(H,19,20)", "smiles": "O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)NO"}, {"compound_id": 3434742, "pref_name": "[4-(1,1-DIMETHYLPROP-2-YNYLOXY)-3-METHOXYPHENYL]ACETIC ACID ETHYL ESTER", "inchikey": "OHGMNXWUHRRESX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20O4/c1-6-16(3,4)20-13-9-8-12(10-14(13)18-5)11-15(17)19-7-2/h1,8-10H,7,11H2,2-5H3", "smiles": "CCOC(=O)Cc1ccc(OC(C)(C)C#C)c(OC)c1"}, {"compound_id": 3437535, "pref_name": "2-[3-(3-IMIDAZOL-1-YL-PROPOXY)BENZYLIDENE]-INDAN-1-ONE", "inchikey": "KOUJXJAMOBSQEX-CPNJWEJPSA-N", "inchi": "InChI=1S/C22H20N2O2/c25-22-19(15-18-6-1-2-8-21(18)22)13-17-5-3-7-20(14-17)26-12-4-10-24-11-9-23-16-24/h1-3,5-9,11,13-14,16H,4,10,12,15H2/b19-13+", "smiles": "O=C1\\C(=C\\c2cccc(OCCCn3ccnc3)c2)\\Cc4ccccc14"}, {"compound_id": 3205525, "pref_name": "N,N-DIMETHYL-4-[[4-(PHENYLAZO)PHENYL]AZO]ANILINE", "inchikey": "IQDOOYRFBZVZJF-UHFFFAOYSA-N", "inchi": "InChI=1/C20H19N5/c1-25(2)20-14-12-19(13-15-20)24-23-18-10-8-17(9-11-18)22-21-16-6-4-3-5-7-16/h3-15H,1-2H3", "smiles": "N(=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1)C=3C=CC=CC3"}, {"compound_id": 3457968, "pref_name": "2-(4-(3-(5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YLTHIO)PROPYL)PIPERAZIN-1-YL)BENZO[D]OXAZOLE", "inchikey": "YSVJFPZOHSKGRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN5O2S/c23-17-8-6-16(7-9-17)20-25-26-22(30-20)31-15-3-10-27-11-13-28(14-12-27)21-24-18-4-1-2-5-19(18)29-21/h1-2,4-9H,3,10-15H2", "smiles": "Clc1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4oc5ccccc5n4)nn2"}, {"compound_id": 3447247, "pref_name": "(R,E)-5-HYDROXY-3-(HYDROXYMETHYL)-1-((1S,4AS,5S,6R,8AR)-5,6,8A-TRIMETHYLOCTAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-5-YL)PENT-3-EN-2-YL ACETATE", "inchikey": "YQIJYESRSWQGTJ-UHWOARQTSA-N", "inchi": "InChI=1S/C22H36O5/c1-15-7-10-21(4)19(6-5-9-22(21)14-26-22)20(15,3)12-18(27-16(2)25)17(13-24)8-11-23/h8,15,18-19,23-24H,5-7,9-14H2,1-4H3/b17-8+/t15-,18-,19+,20+,21-,22-/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)[C@@H](CCC[C@@]23CO3)[C@@]1(C)C[C@@H](OC(=O)C)\\C(=C\\CO)\\CO"}, {"compound_id": 3209046, "pref_name": "2-AMINOTHIAZOLE-5-CARBOXALDEHYDE", "inchikey": "HZKMBJCDAXLMDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2OS/c5-4-6-1-3(2-7)8-4/h1-2H,(H2,5,6)", "smiles": "Nc1sc(C=O)cn1"}, {"compound_id": 3251377, "pref_name": "(3AS,6AR)-1,3-DIBENZYLTETRAHYDRO-1H-FURO(3,4-D)IMIDAZOLE-2,4-DIONE", "inchikey": "FGFSEMWCZBVRHG-IRXDYDNUSA-N", "inchi": "InChI=1S/C19H18N2O3/c22-18-17-16(13-24-18)20(11-14-7-3-1-4-8-14)19(23)21(17)12-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17-/m0/s1", "smiles": "O=C1OC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1"}, {"compound_id": 3237040, "pref_name": "PHENOL, 4-(1-METHYLETHOXY)-", "inchikey": "QEYQMWSESURNPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,10H,1-2H3", "smiles": "CC(C)Oc1ccc(O)cc1"}, {"compound_id": 3207595, "pref_name": "3,6,9,12,15,18,21,24,27,30-DECAOXADOTRIACONTAN-1-OL", "inchikey": "XUIHSBSMRCNZOZ-UHFFFAOYSA-N", "smiles": "CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3194704, "pref_name": "ARGININOSUCCINIC ACID", "inchikey": "KDZOASGQNOPSCU-WDSKDSINSA-N", "inchi": "InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1", "smiles": "O=C(O)C(N)CCC/N=C(/NC(C(=O)O)CC(=O)O)N"}, {"compound_id": 3454287, "pref_name": "TEPHROAPOLLIN-F", "inchikey": "GSYOWSCKAJPSBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22O6/c1-13(24)28-22(23(2,3)26)16-12-27-18-10-9-15-17(25)11-19(29-21(15)20(16)18)14-7-5-4-6-8-14/h4-11,16,22,26H,12H2,1-3H3", "smiles": "CC(=O)OC(C1COc2ccc3C(=O)C=C(Oc3c12)c4ccccc4)C(C)(C)O"}, {"compound_id": 3197472, "pref_name": "3-PHENOXYPROPIONIC ACID", "inchikey": "BUSOTUQRURCMCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)", "smiles": "C1=CC=C(C=C1)OCCC(=O)O"}, {"compound_id": 3451562, "pref_name": "3,4,5-TRIHYDROXYPHENETHYL ALCOHOL", "inchikey": "BKCBZRVGJIVNRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O4/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4,9-12H,1-2H2", "smiles": "OCCc1cc(O)c(O)c(O)c1"}, {"compound_id": 2319893, "pref_name": "HYALURONATE", "inchikey": "WCDDVEOXEIYWFB-VXORFPGASA-N", "inchi": "InChI=1S/C14H23NO11/c1-4(17)15-5-2-6(18)7(3-16)24-14(5)26-10-8(19)9(20)13(23)25-11(10)12(21)22/h5-11,13-14,16,18-20,23H,2-3H2,1H3,(H,15,17)(H,21,22)/t5-,6+,7-,8-,9-,10+,11+,13-,14+/m1/s1", "smiles": "CC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)O"}, {"compound_id": 3204895, "pref_name": "2-AZACYCLOOCTANONE", "inchikey": "CJYXCQLOZNIMFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c9-7-5-3-1-2-4-6-8-7/h1-6H2,(H,8,9)", "smiles": "O=C1CCCCCCN1"}, {"compound_id": 3458434, "pref_name": "1-(4-PHENYLBUT-3-EN-2-YLIDENE)-(4-(1H-BENZIMIDAZOL-2-YL)PHENYL)HYDRAZONE", "inchikey": "NBCMFVVRQLPTLM-YXAHNRLDSA-N", "inchi": "InChI=1S/C23H20N4/c1-17(11-12-18-7-3-2-4-8-18)26-27-20-15-13-19(14-16-20)23-24-21-9-5-6-10-22(21)25-23/h2-16,27H,1H3,(H,24,25)/b12-11+,26-17+", "smiles": "C\\C(=N/Nc1ccc(cc1)c2nc3ccccc3[nH]2)\\C=C\\c4ccccc4"}, {"compound_id": 3235221, "pref_name": "3-BROMO-5-(TRIFLUOROMETHYL)ANILINE", "inchikey": "HJTLKVYOWNTDPF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5BrF3N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2", "smiles": "FC(F)(F)C=1C=C(Br)C=C(N)C1"}, {"compound_id": 3214089, "pref_name": "ETHYL 2-[(2-HYDROXYETHYL)THIO]PROPIONATE", "inchikey": 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"smiles": "COc1ccc(\\C=C(/C(=O)O)\\c2ccccc2)cc1O"}, {"compound_id": 3215975, "pref_name": "3,4,5-TRIHYDROXYBENZOYL CHLORIDE", "inchikey": "OHIRDULWWGGNJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO4/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2,9-11H", "smiles": "Oc1cc(cc(O)c1O)C(=O)Cl"}, {"compound_id": 3257144, "pref_name": "2-(4-NONYLPHENOXY) ETHANOL", "inchikey": "KUXGUCNZFCVULO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3", "smiles": "CCCCCCCCCc1ccc(OCCO)cc1"}, {"compound_id": 2319635, "pref_name": "DEQUALINIUM", "inchikey": "PCSWXVJAIHCTMO-UHFFFAOYSA-P", "inchi": "InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2", "smiles": "Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21"}, {"compound_id": 3238493, "pref_name": "3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPYL DECANOATE", "inchikey": "DUGUIFNLXSKLLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O5/c1-2-3-4-5-6-7-8-9-14(19)20-13-15(10-16,11-17)12-18/h16-18H,2-13H2,1H3", "smiles": "O=C(OCC(CO)(CO)CO)CCCCCCCCC"}, {"compound_id": 3196140, "pref_name": "A-AMINO-\u00df-HYDROXYFURAN-2-PROPIONIC ACID", "inchikey": "TXEGTYSYGFFYBY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO4/c8-5(7(10)11)6(9)4-2-1-3-12-4/h1-3,5-6,9H,8H2,(H,10,11)", "smiles": "O=C(O)C(N)C(O)C=1OC=CC1"}, {"compound_id": 3260346, "pref_name": "ELDELINE", "inchikey": "DTTPWCNKTMQMTE-TYNNPWLESA-N", "inchi": "InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C"}, {"compound_id": 3232919, "pref_name": "1,4,5,8-TETRAHYDRONAPHTHALENE", "inchikey": "FSWYUDLVKBSHDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-4H,5-8H2", "smiles": "C1C=CCC2=C1CC=CC2"}, {"compound_id": 3460762, "pref_name": "3-(4-CHLOROPHENYL)-2-(2-(4-METHYLPIPERAZIN-1-YL)-4-PHENYLTHIAZOL-5-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "NYGQINSGRJJZOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24ClN5OS/c1-32-15-17-33(18-16-32)28-31-24(19-7-3-2-4-8-19)25(36-28)26-30-23-10-6-5-9-22(23)27(35)34(26)21-13-11-20(29)12-14-21/h2-14H,15-18H2,1H3", "smiles": "CN1CCN(CC1)c2nc(c3ccccc3)c(s2)C4=Nc5ccccc5C(=O)N4c6ccc(Cl)cc6"}, {"compound_id": 3237886, "pref_name": "3,3'-SPIROBI[3H-NAPHTHO[2,1-B]PYRAN]", "inchikey": "XJPKXCFTCNYEKP-UHFFFAOYSA-N", "inchi": "InChI=1/C25H16O2/c1-3-7-19-17(5-1)9-11-23-21(19)13-15-25(26-23)16-14-22-20-8-4-2-6-18(20)10-12-24(22)27-25/h1-16H", "smiles": "O1C2=CC=C3C=CC=CC3=C2C=CC14OC5=CC=C6C=CC=CC6=C5C=C4"}, {"compound_id": 3427226, "pref_name": "(5-IODOPYRIDIN-2-YLAMINO)METHYLENEDIPHOSPHONIC ACID ", "inchikey": "CAZODAPNWXQCTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9IN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)", "smiles": "OP(=O)(O)C(Nc1ccc(I)cn1)P(=O)(O)O"}, {"compound_id": 3200036, "pref_name": "PERFLUORO-2-METHYLDECALIN", "inchikey": "DVPQLHWKBCBNDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11F20/c12-1-2(13,7(21,22)10(27,28)9(25,26)6(1,19)20)5(17,18)8(23,24)3(14,4(1,15)16)11(29,30)31", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F"}, {"compound_id": 3254223, "pref_name": "METHYL 2-AMINOBENZOATE", "inchikey": "VAMXMNNIEUEQDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3", "smiles": "COC(=O)c1ccccc1N"}, {"compound_id": 3441613, "pref_name": "(Z)-13-(ISOBUTOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "IRJGJCSITWOEBG-JZJYNLBNSA-N", "inchi": "InChI=1S/C18H34N2O2/c1-16(2)15-22-20-17-11-9-7-5-3-4-6-8-10-12-18(21)19-14-13-17/h16H,3-15H2,1-2H3,(H,19,21)/b20-17-", "smiles": "CC(C)CO\\N=C/1\\CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 2126709, "pref_name": "FEXINIDAZOLE", "inchikey": "MIWWSGDADVMLTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3", "smiles": "CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1"}, {"compound_id": 3434532, "pref_name": "(E/Z)-2-(ISOPROPYLCARBAMOYL)-5-CHLORO-N'-((THIOPHEN-2-YL)-METHYLENE)BENZOHYDRAZIDE", "inchikey": "ZTXLAKNCPFYIEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3O2S/c1-10(2)19-15(21)13-6-5-11(17)8-14(13)16(22)20-18-9-12-4-3-7-23-12/h3-10H,1-2H3,(H,19,21)(H,20,22)", "smiles": "CC(C)NC(=O)c1ccc(Cl)cc1C(=O)N\\N=C\\c2cccs2"}, {"compound_id": 3197708, "pref_name": "1,8-DIAZACYCLOTETRADECANE-2,9-DIONE", "inchikey": "HERSSAVMHCMYSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15)", "smiles": "N1C(CCCCCNC(CCCCC1)=O)=O"}, {"compound_id": 3428289, "pref_name": "2-(4-NITRO-BENZYL)-NAPHTHALEN-1-OL ", "inchikey": "FZMRNPMIXZXLKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO3/c19-17-14(8-7-13-3-1-2-4-16(13)17)11-12-5-9-15(10-6-12)18(20)21/h1-10,19H,11H2", "smiles": "Oc1c(Cc2ccc(cc2)[N+](=O)[O-])ccc3ccccc13"}, {"compound_id": 3211344, "pref_name": "DIMETHYL 2-[[1-[[[4-[[2-[[2-(METHOXYCARBONYL)PHENYL]AZO]-1,3-DIOXOBUTYL]AMINO]PHENYL]AMINO]CARBONYL]-2-OXOPROPYL]AZO]TEREPHTHALATE", "inchikey": "BCCHLRMBMFIGAS-UHFFFAOYSA-N", "inchi": "InChI=1/C32H30N6O10/c1-17(39)26(37-35-24-9-7-6-8-22(24)31(44)47-4)28(41)33-20-11-13-21(14-12-20)34-29(42)27(18(2)40)38-36-25-16-19(30(43)46-3)10-15-23(25)32(45)48-5/h6-16,26-27H,1-5H3,(H,33,41)(H,34,42)", "smiles": "O=C(OC)C1=CC=C(C(=O)OC)C(N=NC(C(=O)NC2=CC=C(C=C2)NC(=O)C(N=NC=3C=CC=CC3C(=O)OC)C(=O)C)C(=O)C)=C1"}, {"compound_id": 3451914, "pref_name": "3-(3-PYRIDYL)-5-(4-CHLOROPHENYL)-4-(N-6-CHLORO-1,3-BENZOTHIAZOL-2-AMINO)-4H-1,2,4-TRIAZOLE", "inchikey": "XZJXLTYSZZQKLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12Cl2N6S/c21-14-5-3-12(4-6-14)18-25-26-19(13-2-1-9-23-11-13)28(18)27-20-24-16-8-7-15(22)10-17(16)29-20/h1-11H,(H,24,27)", "smiles": "Clc1ccc(cc1)c2nnc(c3cccnc3)n2Nc4nc5ccc(Cl)cc5s4"}, {"compound_id": 3446704, "pref_name": "5-BENZYLIDENE-3-(4-(2,4-DICHLORO-5-FLUOROPHENYL)THIAZOL-2-YL)-2-IMINOTHIAZOLIDIN-4-ONE", "inchikey": "FLJKDMHPPLFNRC-LDGXWGMSSA-N", "inchi": "InChI=1S/C19H10Cl2FN3OS2/c20-12-8-13(21)14(22)7-11(12)15-9-27-19(24-15)25-17(26)16(28-18(25)23)6-10-4-2-1-3-5-10/h1-9,23H/b16-6-,23-18?", "smiles": "Fc1cc(c(Cl)cc1Cl)c2csc(n2)N3C(=N)S\\C(=C/c4ccccc4)\\C3=O"}, {"compound_id": 3211960, "pref_name": "CHROMAFENOZIDE", "inchikey": "HPNSNYBUADCFDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)", "smiles": "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C"}, {"compound_id": 3245366, "pref_name": "3-CHLOROPHENYLACETIC ACID", "inchikey": "WFPMUFXQDKMVCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)Cc1cc(Cl)ccc1"}, {"compound_id": 3216841, "pref_name": "BUTIKACIN", "inchikey": "OCFOTEIMZBKQFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45N5O12/c23-2-1-7(29)5-27-9-3-8(25)19(38-22-17(34)16(33)14(31)10(4-24)36-22)18(35)20(9)39-21-15(32)12(26)13(30)11(6-28)37-21/h7-22,27-35H,1-6,23-26H2", "smiles": "NCCC(O)CNC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC3OC(CO)C(O)C(N)C3O"}, {"compound_id": 3436380, "pref_name": "4-(5-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)-7-CHLOROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "UHWKWYFROFSEIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClN6/c1-9-2-4-13-14(6-9)20-16(19-13)12-8-10-7-11(18)3-5-15(10)24-17(12)21-22-23-24/h2-8H,1H3,(H,19,20)", "smiles": "Cc1ccc2[nH]c(nc2c1)c3cc4cc(Cl)ccc4n5nnnc35"}, {"compound_id": 3460736, "pref_name": "N-[2-(4-NITROPHENYL)-4-OXO-THIAZOLIDIN-3-YL]-2-(METHANESULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "HDUFQMGEKDCCHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4O6S3/c1-32(28,29)21-18-16(13-4-2-3-5-14(13)31-18)17(25)20-22-15(24)10-30-19(22)11-6-8-12(9-7-11)23(26)27/h6-9,19,21H,2-5,10H2,1H3,(H,20,25)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(SCC3=O)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3248540, "pref_name": "3-[TRIS(DECYLOXY)SILYL]PROPANETHIOL", "inchikey": "HVRSHMWSWKQNCA-UHFFFAOYSA-N", "inchi": "InChI=1/C33H70O3SSi/c1-4-7-10-13-16-19-22-25-29-34-38(33-28-32-37,35-30-26-23-20-17-14-11-8-5-2)36-31-27-24-21-18-15-12-9-6-3/h37H,4-33H2,1-3H3", "smiles": "SCCC[Si](OCCCCCCCCCC)(OCCCCCCCCCC)OCCCCCCCCCC"}, {"compound_id": 3431850, "pref_name": "N'-[(1E)-(5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE]-4-METHYL BENZOHYDRAZIDE ", "inchikey": "UYELZUDQVMJDNL-CIAFOILYSA-N", "inchi": "InChI=1S/C19H17ClN4O/c1-13-8-10-15(11-9-13)19(25)22-21-12-17-14(2)23-24(18(17)20)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,22,25)/b21-12+", "smiles": "Cc1ccc(cc1)C(=O)N\\N=C\\c2c(C)nn(c2Cl)c3ccccc3"}, {"compound_id": 3248770, "pref_name": "DESOGESTREL 17-O-GLUCURONIDE", "inchikey": "ZUFUEHVHFQAYMH-BCARWAMXSA-N", "inchi": "InChI=1S/C28H38O7/c1-4-27-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(27)12-13-28(27,5-2)35-26-23(31)21(29)22(30)24(34-26)25(32)33/h2,8,17-24,26,29-31H,3-4,6-7,9-14H2,1H3,(H,32,33)/t17-,18-,19-,20+,21-,22-,23+,24-,26?,27-,28-/m0/s1", "smiles": "CC[C@]12CC(=C)[C@@H]3[C@H]4CCCC=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3240456, "pref_name": "TRIMETHYLNORBORNAN-2-ONE", "inchikey": "LHXDLQBQYFFVNW-OIBJUYFYSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1", "smiles": "CC1(C)[C@H]2CC[C@](C)(C2)C1=O"}, {"compound_id": 3233258, "pref_name": "1-NAPHTHALENESULFONIC ACID, 4-AMINO-3-[[4-[(2-HYDROXY-8-SULFO-1-NAPHTHALENYL)AZO][1,1-BIPHENYL]-4-YL]AZO]-, DISODIUM SALT", "inchikey": "NVVDVMISSOXGMM-XYCGZJHESA-N", "inchi": "InChI=1S/C32H23N5O7S2/c33-31-25-6-2-1-5-24(25)29(46(42,43)44)18-26(31)36-34-22-13-8-19(9-14-22)20-10-15-23(16-11-20)35-37-32-27(38)17-12-21-4-3-7-28(30(21)32)45(39,40)41/h1-18,32H,33H2,(H,39,40,41)(H,42,43,44)/b36-34?,37-35+", "smiles": "[Na+].[Na+].Nc1c(cc(c2ccccc12)[S]([O-])(=O)=O)N=Nc3ccc(cc3)c4ccc(NN=C5C(=O)C=Cc6cccc(c56)[S]([O-])(=O)=O)cc4"}, {"compound_id": 3235844, "pref_name": "3-CHLOROALLYL ALCOHOL", "inchikey": "HJGHXDNIPAWLLE-OWOJBTEDSA-N", "inchi": "InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+", "smiles": "OCC=CCl"}, {"compound_id": 3223371, "pref_name": "3-[(2-ISOCYANATOCYCLOHEXYL)METHYL]-O-TOLYL ISOCYANATE", "inchikey": "HVZNNFVEMZLASN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18N2O2/c1-12-13(6-4-8-15(12)17-10-19)9-14-5-2-3-7-16(14)18-11-20/h4,6,8,14,16H,2-3,5,7,9H2,1H3", "smiles": "O=C=NC1=CC=CC(=C1C)CC2CCCCC2N=C=O"}, {"compound_id": 3236866, "pref_name": "ETHYL HYDROGEN TETRABROMOTEREPHTHALATE", "inchikey": "OMUHVEKJVPWWEH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6Br4O4/c1-2-18-10(17)4-7(13)5(11)3(9(15)16)6(12)8(4)14/h2H2,1H3,(H,15,16)", "smiles": "O=C(O)C1=C(Br)C(Br)=C(C(=O)OCC)C(Br)=C1Br"}, {"compound_id": 3203831, "pref_name": "GERANYL VALERATE", "inchikey": "CVSWGLSBJFKWMW-SDNWHVSQSA-N", "inchi": "InChI=1/C15H26O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,11H,5-7,9-10,12H2,1-4H3", "smiles": "O=C(OCC=C(C)CCC=C(C)C)CCCC"}, {"compound_id": 3223258, "pref_name": "(S)-1-(4-CHLOROBENZOYL)-N,N-DIMETHYL-5-OXOPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "UTVSYBBRNINNRF-NSHDSACASA-N", "inchi": "InChI=1S/C14H15ClN2O3/c1-16(2)14(20)11-7-8-12(18)17(11)13(19)9-3-5-10(15)6-4-9/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1", "smiles": "CN(C)C(=O)C1CCC(=O)N1C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3430674, "pref_name": "6-(2,5-DIMETHOXYPHENYL)-4-(4-METHOXY-3-NITROPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "SQYNXBPEYFZJSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O5S/c1-25-12-5-7-17(26-2)13(9-12)15-10-14(20-19(28)21-15)11-4-6-18(27-3)16(8-11)22(23)24/h4-10,14H,1-3H3,(H2,20,21,28)", "smiles": "COc1ccc(OC)c(c1)C2=CC(NC(=S)N2)c3ccc(OC)c(c3)[N+](=O)[O-]"}, {"compound_id": 3455842, "pref_name": "2-(2-CHLOROPHENOXY)-1-(2-PHENYL-5-(PHENYLAMINO)-1,3,4-THIADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "JXMZHJGGORQFBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClN3O2S/c23-18-13-7-8-14-19(18)28-15-20(27)26-21(16-9-3-1-4-10-16)29-22(25-26)24-17-11-5-2-6-12-17/h1-14,21H,15H2,(H,24,25)", "smiles": "Clc1ccccc1OCC(=O)N2N=C(Nc3ccccc3)SC2c4ccccc4"}, {"compound_id": 3454292, "pref_name": "8-CARBOXY-1-HYDROXY-3-OXOOCTAN-2-AMINIUM CHLORIDE", "inchikey": "TWIOTKVKNGICOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO4.ClH/c10-7(6-11)8(12)4-2-1-3-5-9(13)14;/h7,11H,1-6,10H2,(H,13,14);1H", "smiles": "Cl.NC(CO)C(=O)CCCCCC(=O)O"}, {"compound_id": 3208878, "pref_name": "METHYL 4-(ACETYLAMINO)-5-NITRO-O-ANISATE", "inchikey": "AGSSDWHUSPSVFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O6/c1-6(14)12-8-5-10(18-2)7(11(15)19-3)4-9(8)13(16)17/h4-5H,1-3H3,(H,12,14)", "smiles": "COC(=O)c1c(OC)cc(NC(=O)C)c(c1)[N+](=O)[O-]"}, {"compound_id": 3457532, "pref_name": "9-CHLORO-2-(8-METHOXY-2-OXO-2H-CHROMEN-3-YL)-5HCHROMENO[4,3-B]PYRIDIN-5-ONE", "inchikey": "YANRYTWMQUWMAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12ClNO5/c1-27-18-4-2-3-11-9-14(22(26)29-20(11)18)16-7-6-13-19(24-16)15-10-12(23)5-8-17(15)28-21(13)25/h2-10H,1H3", "smiles": "COc1cccc2C=C(C(=O)Oc12)c3ccc4C(=O)Oc5ccc(Cl)cc5c4n3"}, {"compound_id": 3236829, "pref_name": "DISODIUM 6-[[2-(4-CYCLOHEXYLPHENOXY)PHENYL]AZO]-4-[[(2,4-DICHLOROPHENOXY)ACETYL]AMINO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONATE", "inchikey": "BHQMXPXVOJJXEW-UHFFFAOYSA-L", "inchi": "InChI=1/C36H31Cl2N3O10S2.2Na/c37-23-12-16-29(26(38)18-23)50-20-33(42)39-28-15-17-31(52(44,45)46)25-19-32(53(47,48)49)35(36(43)34(25)28)41-40-27-8-4-5-9-30(27)51-24-13-10-22(11-14-24)21-6-2-1-3-7-21;;/h4-5,8-19,21,43H,1-3,6-7,20H2,(H,39,42)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C=2C=C(C(N=NC=3C=CC=CC3OC4=CC=C(C=C4)C5CCCCC5)=C(O)C12)S(=O)(=O)[O-])S(=O)(=O)[O-])COC6=CC=C(Cl)C=C6Cl"}, {"compound_id": 3251552, "pref_name": "2-(CYCLOHEXYLOXY)-1-METHYLETHYL ACETATE", "inchikey": "KALNAECRVKZDPI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O3/c1-9(14-10(2)12)8-13-11-6-4-3-5-7-11/h9,11H,3-8H2,1-2H3", "smiles": "O=C(OC(C)COC1CCCCC1)C"}, {"compound_id": 3430623, "pref_name": "4-(4-HYDROXY-2-BUTYNYLSELENO)-3-METHYLTHIOQUINOLINE ", "inchikey": "HZKZRKVKIJIIGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NOSSe/c1-17-13-10-15-12-7-3-2-6-11(12)14(13)18-9-5-4-8-16/h2-3,6-7,10,16H,8-9H2,1H3", "smiles": "CSc1cnc2ccccc2c1[Se]CC#CCO"}, {"compound_id": 3458313, "pref_name": "4-(4-(1H-IMIDAZOL-1-YL)PHENYL)-6-(2,5-DICHLOROPHENYL)-PYRIMIDIN-2-AMINE", "inchikey": "FJQARHQHFGOSFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl2N5/c20-13-3-6-16(21)15(9-13)18-10-17(24-19(22)25-18)12-1-4-14(5-2-12)26-8-7-23-11-26/h1-11H,(H2,22,24,25)", "smiles": "Nc1nc(cc(n1)c2cc(Cl)ccc2Cl)c3ccc(cc3)n4ccnc4"}, {"compound_id": 3208296, "pref_name": "3,5-DIMETHOXY-ALPHA,ALPHA-DIMETHYLBENZYL ALCOHOL", "inchikey": "HJWIHSLWFROGED-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O3/c1-11(2,12)8-5-9(13-3)7-10(6-8)14-4/h5-7,12H,1-4H3", "smiles": "COc1cc(cc(OC)c1)C(C)(C)O"}, {"compound_id": 3249200, "pref_name": "N-(4-HYDROXY-3-NITROPHENYL)ACETAMIDE", "inchikey": "XZYRROIQJHLVRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O4/c1-5(11)9-6-2-3-8(12)7(4-6)10(13)14/h2-4,12H,1H3,(H,9,11)", "smiles": "CC(=O)Nc1cc(c(O)cc1)[N+](=O)[O-]"}, {"compound_id": 3459658, "pref_name": "6-(2,5-DIMETHOXYPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "HIYOHKQDUQHOCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O4S/c1-24-13-7-8-17(25-2)14(9-13)16-10-15(19-18(26)20-16)11-3-5-12(6-4-11)21(22)23/h3-9,16H,10H2,1-2H3,(H,20,26)", "smiles": "COc1ccc(OC)c(c1)C2CC(=NC(=S)N2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3448927, "pref_name": "ETHYLEUGENOL", "inchikey": "OTMFQLIUPDESAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-4-6-10-7-8-11(14-5-2)12(9-10)13-3/h4,7-9H,1,5-6H2,2-3H3", "smiles": "CCOc1ccc(CC=C)cc1OC"}, {"compound_id": 3260318, "pref_name": "IMAZETHAPYR", "inchikey": "XVOKUMIPKHGGTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)", "smiles": "CCC1=CN=C(C(=C1)C(=O)O)C2=NC(C(=O)N2)(C)C(C)C"}, {"compound_id": 3443027, "pref_name": "(E)-N'-(4-METHOXYBENZYLIDENE)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "SMMVJDOJNACYPE-LPYMAVHISA-N", "inchi": "InChI=1S/C21H18N6O2S/c1-29-17-11-9-15(10-12-17)13-22-23-20(28)14-30-21-24-25-26-27(21)19-8-4-6-16-5-2-3-7-18(16)19/h2-13H,14H2,1H3,(H,23,28)/b22-13+", "smiles": "COc1ccc(\\C=N\\NC(=O)CSc2nnnn2c3cccc4ccccc34)cc1"}, {"compound_id": 3437040, "pref_name": "7H-3-ETHYL-7-ETHOXY-6-(4-METHYLPHENYL)-STRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "MKLMLIHZHWQVOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4OS/c1-4-12-16-17-15-19(12)18-13(14(21-15)20-5-2)11-8-6-10(3)7-9-11/h6-9,14H,4-5H2,1-3H3", "smiles": "CCOC1Sc2nnc(CC)n2N=C1c3ccc(C)cc3"}, {"compound_id": 3234685, "pref_name": "2-PYRROLIDINONE, 1-ACETYL-", "inchikey": "YLHUPYSUKYAIBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO2/c1-5(8)7-4-2-3-6(7)9/h2-4H2,1H3", "smiles": "CC(=O)N1CCCC1=O"}, {"compound_id": 3200489, "pref_name": "9(10H)-ACRIDINONE, 1,2,3,4-TETRAMETHOXY-10-METHYL-", "inchikey": "URPVDDXMEZAEJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3", "smiles": "COc1c(OC)c(OC)c2c(=O)c3c(cccc3)n(C)c2c1OC"}, {"compound_id": 3455943, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-4-METHYLPYRIMIDINE", "inchikey": "AXYVVNGGPHICAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4/c1-7-4-5-11-10(12-7)14-9(3)6-8(2)13-14/h4-6H,1-3H3", "smiles": "Cc1ccnc(n1)n2nc(C)cc2C"}, {"compound_id": 3447228, "pref_name": "(+/-)-1-METHYLAMINO-2-NITRO-1-{N-PROPYL-((TETRAHYDRO-3-FURYL)METHYL)AMINO}ETHYLENE", "inchikey": "DFAIWCKVDLQZCL-DHZHZOJOSA-N", "inchi": "InChI=1S/C11H21N3O3/c1-3-5-13(7-10-4-6-17-9-10)11(12-2)8-14(15)16/h8,10,12H,3-7,9H2,1-2H3/b11-8+", "smiles": "CCCN(CC1CCOC1)\\C(=C\\[N+](=O)[O-])\\NC"}, {"compound_id": 3226504, "pref_name": "NAPHTHALENE-1-SULPHONYL CHLORIDE", "inchikey": "DASJFYAPNPUBGG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7ClO2S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H", "smiles": "O=S(=O)(Cl)C1=CC=CC=2C=CC=CC21"}, {"compound_id": 3213227, "pref_name": "ETHYL PROPYL DISULFIDE", "inchikey": "SNGRPWPVGSSZGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12S2/c1-3-5-7-6-4-2/h3-5H2,1-2H3", "smiles": "CCCSSCC"}, {"compound_id": 3218919, "pref_name": "UNDECANE, 1-IODO-", "inchikey": "FKUQOQPBCHJHAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23I/c1-2-3-4-5-6-7-8-9-10-11-12/h2-11H2,1H3", "smiles": "CCCCCCCCCCCI"}, {"compound_id": 3456848, "pref_name": "2-CHLORO-6-(4,6-DIMETHOXYPYRIMIDIN-2-YLAMINO)BENZOIC ACID", "inchikey": "MCEVAYIVQAIABV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClN3O4/c1-20-9-6-10(21-2)17-13(16-9)15-8-5-3-4-7(14)11(8)12(18)19/h3-6H,1-2H3,(H,18,19)(H,15,16,17)", "smiles": "COc1cc(OC)nc(Nc2cccc(Cl)c2C(=O)O)n1"}, {"compound_id": 3243272, "pref_name": "ALPHA-HYDROXY-4'-METHOXYACETOPHENONE", "inchikey": "YTOKFOPFITZGDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,10H,6H2,1H3", "smiles": "COc1ccc(cc1)C(=O)CO"}, {"compound_id": 3459184, "pref_name": "1-(3-(1H-IMIDAZOL-1-YL)PROPYL)-4-(1H-INDOLE-2-CARBONYL)-PIPERAZINE-2,6-DIONE", "inchikey": "LYPXBJLKJOIFIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N5O3/c25-17-11-23(19(27)16-10-14-4-1-2-5-15(14)21-16)12-18(26)24(17)8-3-7-22-9-6-20-13-22/h1-2,4-6,9-10,13,21H,3,7-8,11-12H2", "smiles": "O=C(N1CC(=O)N(CCCn2ccnc2)C(=O)C1)c3cc4ccccc4[nH]3"}, {"compound_id": 3220393, "pref_name": "3-[[4-[[(2,4-DIMETHYLPHENYL)AMINO]CARBONYL]-2-HYDROXY-1-NAPHTHYL]AZO]-4-HYDROXYBENZENESULPHONIC ACID", "inchikey": "JZQONTDEAKNNEP-UHFFFAOYSA-N", "inchi": "InChI=1/C25H21N3O6S/c1-14-7-9-20(15(2)11-14)26-25(31)19-13-23(30)24(18-6-4-3-5-17(18)19)28-27-21-12-16(35(32,33)34)8-10-22(21)29/h3-13,29-30H,1-2H3,(H,26,31)(H,32,33,34)", "smiles": "O=C(NC1=CC=C(C=C1C)C)C2=CC(O)=C(N=NC3=CC(=CC=C3O)S(=O)(=O)O)C=4C=CC=CC42"}, {"compound_id": 3230223, "pref_name": "SPIRO[3H-2,1-BENZOXATHIOLE-3,9'-[9H]XANTHENE]-3',4',5',6'-TETROL, 1,1-DIOXIDE", "inchikey": "KUQNCHZOCSYKOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O8S/c20-12-7-5-10-15(9-3-1-2-4-14(9)28(24,25)26)11-6-8-13(21)17(23)19(11)27-18(10)16(12)22/h1-8,20,22-23H,(H,24,25,26)", "smiles": "Oc1c(O)c2c(cc1)c(c1ccccc1S(=O)(=O)[O-])c1ccc(=O)c(O)c1o2"}, {"compound_id": 2125752, "pref_name": "ALUMINUM HYDROXIDE", "inchikey": "WNROFYMDJYEPJX-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3", "smiles": "O[Al](O)O"}, {"compound_id": 3247096, "pref_name": "1,5-NAPHTHALENEDIAMINE", "inchikey": "KQSABULTKYLFEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2", "smiles": "Nc1cccc2c(N)cccc12"}, {"compound_id": 3202841, "pref_name": "14-(4-NONYLPHENOXY)-3,6,9,12-TETRAOXATETRADECAN-1-OL", "inchikey": "PITRRWWILGYENJ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCO"}, {"compound_id": 3433170, "pref_name": "2,6-DIFLUORO-N-(4-(5-PHENYL-4,5-DIHYDROISOXAZOL-3-YL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "DKAZABRDWZNOHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17F2N3O3/c24-17-7-4-8-18(25)21(17)22(29)27-23(30)26-16-11-9-14(10-12-16)19-13-20(31-28-19)15-5-2-1-3-6-15/h1-12,20H,13H2,(H2,26,27,29,30)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)C3=NOC(C3)c4ccccc4"}, {"compound_id": 3216803, "pref_name": "10-AZABENZO(A)PYRENE", "inchikey": "BYFIUFNRSNKODH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11N/c1-3-12-6-7-14-11-15-5-2-10-20-19(15)16-9-8-13(4-1)17(12)18(14)16/h1-11H", "smiles": "c1cnc2c(c1)cc1ccc3cccc4ccc2c1c34"}, {"compound_id": 3214530, "pref_name": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-HEPTADECAFLUORONONYL ACRYLATE", "inchikey": "BZYSOYLWVDQYMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5F17O2/c1-2-4(30)31-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1,3H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C"}, {"compound_id": 3238522, "pref_name": "2-UNDECYL-1H-IMIDAZOLE-4-CARBODITHIOIC ACID", "inchikey": "JLPZJNSJPMYRJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26N2S2/c1-2-3-4-5-6-7-8-9-10-11-14-16-12-13(17-14)15(18)19/h12H,2-11H2,1H3,(H,16,17)(H,18,19)", "smiles": "CCCCCCCCCCCc1ncc([nH]1)C(=S)S"}, {"compound_id": 3431173, "pref_name": "AZADIRACHTIN A", "inchikey": "FTNJWQUOZFUQQJ-GEPYADMXSA-N", "inchi": "InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19+,20+,21+,22+,23+,25-,28-,29+,30-,31-,32-,33-,34-,35-/m0/s1", "smiles": "COC(=O)[C@@]1(O)OC[C@@]23[C@H](C[C@@H](OC(=O)C)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@H]12)[C@]56O[C@@]5(C)[C@@H]7C[C@H]6O[C@@H]8OC=C[C@]78O)[C@H]34)C(=O)OC)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3443294, "pref_name": "6-(4-(4-FLUOROBENZYLAMINO)PHENYL)-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE", "inchikey": "LSLMEHFIYOQVML-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16FN3O/c18-14-5-1-12(2-6-14)11-19-15-7-3-13(4-8-15)16-9-10-17(22)21-20-16/h1-8,19H,9-11H2,(H,21,22)", "smiles": "Fc1ccc(CNc2ccc(cc2)C3=NNC(=O)CC3)cc1"}, {"compound_id": 3248364, "pref_name": "3-\u00df,17-A-DIHYDROXYPREGN-5-EN-20-ONE 3-ACETATE", "inchikey": 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"smiles": "CC/C=CCCCCCCCCCCO"}, {"compound_id": 3208704, "pref_name": "9Z,12Z,15E-OCTADECATRIENOIC ACID", "inchikey": "DTOSIQBPPRVQHS-NSAMXNATSA-N", "smiles": "CCC=CCC=CCC=CCCCCCCCC(=O)O"}, {"compound_id": 3253906, "pref_name": "SODIUM 4-METHOXYNAPHTHALENESULPHONATE", "inchikey": "KVPSHPHORMRGOT-UHFFFAOYSA-M", "inchi": "InChI=1/C11H10O4S.Na/c1-15-10-6-7-11(16(12,13)14)9-5-3-2-4-8(9)10;/h2-7H,1H3,(H,12,13,14);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(OC)C=2C=CC=CC21"}, {"compound_id": 3219919, "pref_name": "MEDTC SULFOXIDE", "inchikey": "FQSRGOGWCPXJIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2S/c1-4-7(5-2)6(8)10(3)9/h4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)S(=O)C"}, {"compound_id": 2125645, "pref_name": "552-02", "inchikey": "ZYOATBKPEFZNGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN7O4.CH4O3S/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28;1-5(2,3)4/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30);1H3,(H,2,3,4)", "smiles": 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"InChI=1S/C6H13NO4.ClH/c8-2-3-5(10)6(11)4(9)1-7-3;/h3-11H,1-2H2;1H/t3-,4+,5-,6-;/m1./s1", "smiles": "Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3224351, "pref_name": "BIS(2-METHOXYETHYL) MALEATE", "inchikey": "INJVHPRSHKTTBD-ARJAWSKDSA-N", "inchi": "InChI=1/C10H16O6/c1-13-5-7-15-9(11)3-4-10(12)16-8-6-14-2/h3-4H,5-8H2,1-2H3", "smiles": "O=C(OCCOC)C=CC(=O)OCCOC"}, {"compound_id": 3213567, "pref_name": "2,4,5-TRICHLOROPHENETOLE", "inchikey": "XMLUZDBYNTZUSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl3O/c1-2-12-8-4-6(10)5(9)3-7(8)11/h3-4H,2H2,1H3", "smiles": "CCOc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3439190, "pref_name": "N-(4-((3-BUTYL-5-(3-METHOXYBENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "IQBXYQXXNQKXNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N8O2S/c1-3-4-12-26-31-34-29(40-19-21-8-7-9-23(17-21)39-2)37(26)18-20-13-15-22(16-14-20)30-28(38)25-11-6-5-10-24(25)27-32-35-36-33-27/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,30,38)(H,32,33,35,36)", "smiles": "CCCCc1nnc(SCc2cccc(OC)c2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3442400, "pref_name": "6-(7-ALLYL-4-OXO-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-7-FLUORO-4-(PROP-2-YNYL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "XLVPSZSHQJIJET-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13FN6O3/c1-3-5-23-14-8-13(12(19)7-15(14)28-10-16(23)26)25-18(27)11-9-20-24(6-4-2)17(11)21-22-25/h1,4,7-9H,2,5-6,10H2", "smiles": "Fc1cc2OCC(=O)N(CC#C)c2cc1N3N=Nc4c(cnn4CC=C)C3=O"}, {"compound_id": 3199301, "pref_name": "M23OH", "inchikey": "VKRWZFFYDXRJLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O/c1-2-3-4-7-5-9(11)14-10(13-7)8(15)6-12-14/h5-6,15H,2-4,11H2,1H3", "smiles": "CCCCc1cc(N)n2c(c(cn2)O)n1"}, {"compound_id": 3243194, "pref_name": "5-BENZOYL-2,3-DIDEHYDRO-3-DEOXYTHYMIDINE", "inchikey": "BKZQWZPYZIYYAQ-UONOGXRCSA-N", "inchi": "InChI=1S/C17H16N2O5/c1-11-9-19(17(22)18-15(11)20)14-8-7-13(24-14)10-23-16(21)12-5-3-2-4-6-12/h2-9,13-14H,10H2,1H3,(H,18,20,22)/t13-,14+/m0/s1", "smiles": "CC1=CN([C@@H]2O[C@H](COC(=O)c3ccccc3)C=C2)C(=O)NC1=O"}, {"compound_id": 3202489, "pref_name": "BENZENE, 1,4-BIS(CHLOROMETHYL)-2,5-DIMETHYL-", "inchikey": "UYRPOMMBPQHVMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Cl2/c1-7-3-10(6-12)8(2)4-9(7)5-11/h3-4H,5-6H2,1-2H3", "smiles": "Cc1cc(CCl)c(C)cc1CCl"}, {"compound_id": 3434319, "pref_name": "(Z)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(2-(5-METHYLFURAN-2-YL)-1-NITROVINYL)-1,4,5,6-TETRAHYDROPYRIMIDINE HYDROCHLORIC ACID SALT", "inchikey": "PKADUDAFPCBCLU-SOCRLDLMSA-N", "inchi": "InChI=1S/C17H17ClN4O3.ClH/c1-12-3-5-14(25-12)9-15(22(23)24)17-19-7-2-8-21(17)11-13-4-6-16(18)20-10-13;/h3-6,9-10H,2,7-8,11H2,1H3;1H/b15-9-;", "smiles": "Cl.Cc1oc(\\C=C(\\C2=NCCCN2Cc3ccc(Cl)nc3)/[N+](=O)[O-])cc1"}, {"compound_id": 3214299, "pref_name": "ETHYL 1-OXASPIRO[2.5]OCTANE-2-CARBOXYLATE", "inchikey": "MARQMDSVINDKRX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O3/c1-2-12-9(11)8-10(13-8)6-4-3-5-7-10/h8H,2-7H2,1H3", "smiles": "O=C(OCC)C1OC21CCCCC2"}, {"compound_id": 3210483, "pref_name": "CARMINOMYCIN", "inchikey": "XREUEWVEMYWFFA-CSKJXFQVSA-N", "inchi": "InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1", "smiles": "C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)O)O)(C(=O)C)O)N)O"}, {"compound_id": 3447883, "pref_name": "CARYOPTIN", "inchikey": "QVORLEZTALRJNW-SHZKAIFQSA-N", "inchi": "InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26-/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CC[C@@H](OC(=O)C)[C@]23CO3)[C@@]1(C)[C@@H]4C[C@H]5C=CO[C@H]5O4"}, {"compound_id": 3428359, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-2,5-DIOXO-3-(1-OXY-PYRIDIN-2-YLMETHYL)-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "METOVTOATLTHQU-ITYLOYPMSA-N", "inchi": "InChI=1S/C30H35N5O5/c1-4-6-11-27-31-19-25(33(27)20-22-12-14-23(15-13-22)29(37)40-3)18-26-28(36)32(16-7-5-2)30(38)34(26)21-24-10-8-9-17-35(24)39/h8-10,12-15,17-19H,4-7,11,16,20-21H2,1-3H3/b26-18-", "smiles": "CCCCN1C(=O)N(Cc2cccc[n+]2[O-])\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3215472, "pref_name": "3-BROMOPHENYLACETIC ACID", "inchikey": "KYNNBXCGXUOREX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)Cc1cccc(Br)c1"}, {"compound_id": 3227160, "pref_name": "TRIPHENYLPHOSPHINE", "inchikey": "RIOQSEWOXXDEQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "c1ccc(cc1)P(c1ccccc1)c1ccccc1"}, {"compound_id": 3222529, "pref_name": "4-PROPOXYPHENOL", "inchikey": "KIIIPQXXLVCCQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,10H,2,7H2,1H3", "smiles": "CCCOc1ccc(cc1)O"}, {"compound_id": 3224354, "pref_name": "\u00df-ALLYL-\u00df-METHYLPHENETHYL ALCOHOL", "inchikey": "STSNKLAYQBTGNG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-3-9-12(2,10-13)11-7-5-4-6-8-11/h3-8,13H,1,9-10H2,2H3", "smiles": "OCC(C=1C=CC=CC1)(C)CC=C"}, {"compound_id": 3432456, "pref_name": "(E)-2-AMINO-8-(4-CHLOROBENZYLIDENE)-4-(4-CHLOROPHENYL)-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE ", "inchikey": "SWTPSDIDUXZIFY-FOWTUZBSSA-N", "inchi": "InChI=1S/C23H18Cl2N2O/c24-17-8-4-14(5-9-17)12-16-2-1-3-19-21(15-6-10-18(25)11-7-15)20(13-26)23(27)28-22(16)19/h4-12,21H,1-3,27H2/b16-12+", "smiles": "NC1=C(C#N)C(C2=C(O1)\\C(=C\\c3ccc(Cl)cc3)\\CCC2)c4ccc(Cl)cc4"}, {"compound_id": 3452625, "pref_name": "N'-((4-FLUOROPHENYL)METHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "CKRSOORESSIECF-FZSIALSZSA-N", "inchi": "InChI=1S/C11H6F4N4OS/c12-7-3-1-6(2-4-7)5-16-18-10(20)8-9(11(13,14)15)17-19-21-8/h1-5H,(H,18,20)/b16-5+", "smiles": "Fc1ccc(\\C=N\\NC(=O)c2snnc2C(F)(F)F)cc1"}, {"compound_id": 2320695, "pref_name": "AT-406", "inchikey": "LSXUTRRVVSPWDZ-MKKUMYSQSA-N", "inchi": "InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1", "smiles": "CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O"}, {"compound_id": 3244556, "pref_name": "3',4',5'-TRIMETHOXYACETOPHENONE", "inchikey": "VUGQIIQFXCXZJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3", "smiles": "COc1cc(cc(OC)c1OC)C(=O)C"}, {"compound_id": 3260394, "pref_name": "P,P'-(1,1,3-TRIMETHYLPROPANE-1,3-DIYL)DIPHENOL, DIDEHYDRO DERIVATIVE", "inchikey": "GGWYYLOIWHKAJM-SEYXRHQNSA-N", "inchi": "InChI=1S/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-12,19-20H,1-3H3/b13-12-", "smiles": "C/C(=C/C(C)(C)c1ccc(O)cc1)c2ccc(O)cc2"}, {"compound_id": 3256246, "pref_name": "2-(HYDROXYMETHYLENE)-6-(ISOPROPYL)-3-METHYLCYCLOHEXAN-1-ONE", "inchikey": "YIQAYHQJSPWHMX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-7(2)9-5-4-8(3)10(6-12)11(9)13/h6-9,12H,4-5H2,1-3H3", "smiles": "O=C1C(=CO)C(C)CCC1C(C)C"}, {"compound_id": 3251153, "pref_name": "5-HYDROXY-2-[2-METHYL-3-(TRIFLUOROMETHYL)ANILINO]PYRIDINE-3-CARBOXYLIC ACID", "inchikey": "JSXNJGKWSWRIGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N2O3/c1-7-10(14(15,16)17)3-2-4-11(7)19-12-9(13(21)22)5-8(20)6-18-12/h2-6,20H,1H3,(H,18,19)(H,21,22)", "smiles": "Cc1c(cccc1Nc2c(cc(cn2)O)C(=O)O)C(F)(F)F"}, {"compound_id": 3227098, "pref_name": "2-AZIDO-N,N-DIMETHYLPROPIONAMIDE", "inchikey": "JXWBAUHDVUDOLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10N4O/c1-4(7-8-6)5(10)9(2)3/h4H,1-3H3", "smiles": "[N-]=[N+]=NC(C(=O)N(C)C)C"}, {"compound_id": 3225238, "pref_name": "FENACETINOL", "inchikey": "CFLMLQJYYALAPD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO3/c1-3-14-8-4-5-9(10(13)6-8)11-7(2)12/h4-6,13H,3H2,1-2H3,(H,11,12)", "smiles": "O=C(NC1=CC=C(OCC)C=C1O)C"}, {"compound_id": 3430472, "pref_name": "3-OCTANOL", "inchikey": "NMRPBPVERJPACX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3", "smiles": "CCCCCC(O)CC"}, {"compound_id": 3441773, "pref_name": "2,5-BIS(2'-METHOXYANILINO)-3,6-DICHLORO-1,4-BENZOQUINONE ", "inchikey": "FMMAUQCYFYYBOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16Cl2N2O4/c1-27-13-9-5-3-7-11(13)23-17-15(21)20(26)18(16(22)19(17)25)24-12-8-4-6-10-14(12)28-2/h3-10,23-24H,1-2H3", "smiles": "COc1ccccc1NC2=C(Cl)C(=O)C(=C(Cl)C2=O)Nc3ccccc3OC"}, {"compound_id": 2321574, "pref_name": "PEXMETINIB", "inchikey": "LNMRSSIMGCDUTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)", "smiles": "Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1"}, {"compound_id": 3193629, "pref_name": "TETRAHYDRO-2-[(TETRAHYDRO-3-FURYL)METHOXY]-2H-PYRAN", "inchikey": "CHEXWZJKOMVFBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O3/c1-2-5-12-10(3-1)13-8-9-4-6-11-7-9/h9-10H,1-8H2", "smiles": "O1CCC(C1)COC2OCCCC2"}, {"compound_id": 3208684, "pref_name": "OCTANEPEROXOIC ACID", "inchikey": "CVXHBROPWMVEQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-2-3-4-5-6-7-8(9)11-10/h10H,2-7H2,1H3", "smiles": "CCCCCCCC(=O)OO"}, {"compound_id": 3445754, "pref_name": "5,7-DINITRO-2-PHENYL-1H-INDOLE", "inchikey": "FFBILAUZHAYIJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9N3O4/c18-16(19)11-6-10-7-12(9-4-2-1-3-5-9)15-14(10)13(8-11)17(20)21/h1-8,15H", "smiles": "[O-][N+](=O)c1cc(c2[nH]c(cc2c1)c3ccccc3)[N+](=O)[O-]"}, {"compound_id": 3194624, "pref_name": "AMELTOLIDE", "inchikey": "HZIWGOAXOBPQGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)", "smiles": "Cc1cccc(C)c1NC(=O)c2ccc(N)cc2"}, {"compound_id": 3454970, "pref_name": "(E)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANO-N-PROPYLACETIMIDAMIDE", "inchikey": "HCTJEUUPTOFYQM-MHWRWJLKSA-N", "inchi": "InChI=1S/C12H15ClN4/c1-3-6-17(10(2)16-9-14)8-11-4-5-12(13)15-7-11/h4-5,7H,3,6,8H2,1-2H3/b16-10+", "smiles": "CCCN(Cc1ccc(Cl)nc1)\\C(=N\\C#N)\\C"}, {"compound_id": 3445165, "pref_name": "N'-(3-(2,4-DIMETHOXYPHENYL)-4-(4-METHOXYPHENYL)THIAZOL-2(3H)-YLIDENE)-4-HYDROXYBENZOHYDRAZIDE", "inchikey": "WAMQMJXNRWGTPX-RFBIWTDZSA-N", "inchi": "InChI=1S/C25H23N3O5S/c1-31-19-10-6-16(7-11-19)22-15-34-25(27-26-24(30)17-4-8-18(29)9-5-17)28(22)21-13-12-20(32-2)14-23(21)33-3/h4-15,29H,1-3H3,(H,26,30)/b27-25-", "smiles": "COc1ccc(cc1)C2=CS\\C(=N/NC(=O)c3ccc(O)cc3)\\N2c4ccc(OC)cc4OC"}, {"compound_id": 3250304, "pref_name": "ETHYLENEBIS[(3-CHLORO-2-HYDROXYPROPYL)DIMETHYLAMMONIUM] DICHLORIDE", "inchikey": "JPSXYQIMVIXJET-UHFFFAOYSA-L", "inchi": "InChI=1/C12H28Cl2N2O2.2ClH/c1-15(2,9-11(17)7-13)5-6-16(3,4)10-12(18)8-14;;/h11-12,17-18H,5-10H2,1-4H3;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].ClCC(O)C[N+](C)(C)CC[N+](C)(C)CC(O)CCl"}, {"compound_id": 3208486, "pref_name": "N-ETHYL-6-METHYLPYRIDINE-3-ETHYLAMINE", "inchikey": "ZCHKCLFAOKZPPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2/c1-3-11-7-6-10-5-4-9(2)12-8-10/h4-5,8,11H,3,6-7H2,1-2H3", "smiles": "CCNCCc1ccc(C)nc1"}, {"compound_id": 3442157, "pref_name": "5'-HYDROXYPENTYL-4-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]BUTANATE", "inchikey": "QWZGIJGMTPUOLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34ClN5O5/c1-3-27(15-18-9-10-20(23)24-14-18)22-19(28(31)32)16-26(17-25(22)2)11-7-8-21(30)33-13-6-4-5-12-29/h9-10,14,29H,3-8,11-13,15-17H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCCC(=O)OCCCCCO)CN2C)[N+](=O)[O-]"}, {"compound_id": 3206286, "pref_name": "4-(5-BUTYL-1,3-DIOXAN-2-YL)BENZONITRILE", "inchikey": "ZCZHIMLDHBRGMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO2/c1-2-3-4-13-10-17-15(18-11-13)14-7-5-12(9-16)6-8-14/h5-8,13,15H,2-4,10-11H2,1H3/t13-,15+", "smiles": "CCCCC1COC(OC1)c1ccc(cc1)C#N"}, {"compound_id": 3257756, "pref_name": "[R-(R*,R*)]-2-[2-[(DICHLOROACETYL)AMINO]-3-HYDROXY-3-(4-NITROPHENYL)PROPOXY]-2-OXOETHYL HEXADECANOATE", "inchikey": "DRBVMPGXZZTVQQ-SHQCIBLASA-N", "inchi": "InChI=1S/C29H44Cl2N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(34)41-21-26(35)40-20-24(32-29(37)28(30)31)27(36)22-16-18-23(19-17-22)33(38)39/h16-19,24,27-28,36H,2-15,20-21H2,1H3,(H,32,37)/t24-,27-/m1/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 2127700, "pref_name": "PAROXETINE", "inchikey": "AHOUBRCZNHFOSL-YOEHRIQHSA-N", "inchi": "InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1", "smiles": "Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1"}, {"compound_id": 3433583, "pref_name": "PROPYL 2-(5-(1,3-DIOXOISOINDOLIN-2-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "YERNVBOCABFUEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15FN2O4S2/c1-2-7-27-17(24)10-28-20-22-14-9-15(13(21)8-16(14)29-20)23-18(25)11-5-3-4-6-12(11)19(23)26/h3-6,8-9H,2,7,10H2,1H3", "smiles": "CCCOC(=O)CSc1nc2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2s1"}, {"compound_id": 3235402, "pref_name": "POLYSULFIDE RUBBER", "inchikey": "DMYOHQBLOZMDLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO3/c25-20(17-24-15-7-2-8-16-24)18-27-23-12-6-5-11-21(23)22(26)14-13-19-9-3-1-4-10-19/h1,3-6,9-12,20,25H,2,7-8,13-18H2", "smiles": "OC(COc1ccccc1C(=O)CCc2ccccc2)CN3CCCCC3"}, {"compound_id": 3217017, "pref_name": "[1S-(1A,2\u00df,3A,5A)]-[2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-3-YL]METHYLAMINE", "inchikey": "MUOITVAMHSVXLO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21N/c1-7-8(6-12)4-9-5-10(7)11(9,2)3/h7-10H,4-6,12H2,1-3H3", "smiles": "NCC1CC2CC(C1C)C2(C)C"}, {"compound_id": 3196197, "pref_name": "1-(ALLYLOXY)-3-(OCTADECA-8,11-DIENYLOXY)PROPAN-2-OL", "inchikey": "MGJBAWDTOVCMPW-UHFFFAOYSA-N", "inchi": "InChI=1/C24H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-23-24(25)22-26-20-4-2/h4,9-10,12-13,24-25H,2-3,5-8,11,14-23H2,1H3", "smiles": "OC(COCC=C)COCCCCCCCC=CCC=CCCCCCC"}, {"compound_id": 3215688, "pref_name": "N-(4-CHLOROPHENYL)-2-PHENYLACETAMIDE", "inchikey": "WYJLJXRDWVMLDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO/c15-12-6-8-13(9-7-12)16-14(17)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)", "smiles": "C1=CC=C(C=C1)CC(=O)NC2=CC=C(C=C2)Cl"}, {"compound_id": 3233172, "pref_name": "BOLDENONE UNDECYLENATE", "inchikey": "AHMMSNQYOPMLSX-CNQKSJKFSA-N", "inchi": "InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1", "smiles": "CC12CC[C@H]3C(CCC4=CC(=O)C=CC34C)[C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C"}, {"compound_id": 3435381, "pref_name": "3-(3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPOXY)PHENYL METHYLCARBAMATE", "inchikey": "RZHLRJGZFINBMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3NO4/c1-22-17(23)26-16-5-2-4-15(12-16)25-11-3-10-24-14-8-6-13(7-9-14)18(19,20)21/h2,4-9,12H,3,10-11H2,1H3,(H,22,23)", "smiles": "CNC(=O)Oc1cccc(OCCCOc2ccc(cc2)C(F)(F)F)c1"}, {"compound_id": 3205294, "pref_name": "TRIFLUORO(TRIFLUOROMETHOXY)ETHYLENE", "inchikey": "BLTXWCKMNMYXEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3F6O/c4-1(5)2(6)10-3(7,8)9", "smiles": "C(=C(F)F)(OC(F)(F)F)F"}, {"compound_id": 3253747, "pref_name": "1,3-DIMETHYL-5,5-DIMETHYLHYDANTOIN", "inchikey": "CYFUTQFVJKHZRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O2/c1-7(2)5(10)8(3)6(11)9(7)4/h1-4H3", "smiles": "CN1C(=O)N(C)C(C)(C)C1=O"}, {"compound_id": 3242130, "pref_name": "EPRAZINONE", "inchikey": "BSHWLCACYCVCJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3", "smiles": "CCOC(CN1CCN(CC1)CC(C)C(=O)c2ccccc2)c3ccccc3"}, {"compound_id": 3220382, "pref_name": "2-(CHLOROMETHYL)-2,3-DIHYDRO-1,4-BENZODIOXIN", "inchikey": "AYPKYQSHFKQVDL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9ClO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2", "smiles": "ClCC1OC=2C=CC=CC2OC1"}, {"compound_id": 3433104, "pref_name": "SPIROMESIFEN", "inchikey": "GOLXNESZZPUPJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1"}, {"compound_id": 3248618, "pref_name": "1-CHLORO-4-(3-CHLORO-1-ETHOXYPROPYL)BENZENE", "inchikey": "KRIHHRGWTCCRDL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14Cl2O/c1-2-14-11(7-8-12)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8H2,1H3", "smiles": "ClC1=CC=C(C=C1)C(OCC)CCCl"}, {"compound_id": 3429563, "pref_name": "AMINORHODANINE", "inchikey": "ZBUUHLDYMKTVLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2OS2/c4-5-2(6)1-8-3(5)7/h1,4H2", "smiles": "NN1C(=O)CSC1=S"}, {"compound_id": 3236076, "pref_name": "1H,1H-PERFLUOROBUTYL ACRYLATE", "inchikey": "PLXOUIVCSUBZIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5F7O2/c1-2-4(15)16-3-5(8,9)6(10,11)7(12,13)14/h2H,1,3H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)COC(=O)C=C"}, {"compound_id": 3206291, "pref_name": "DL-2-AMINOPENT-4-ENOIC ACID", "inchikey": "WNNNWFKQCKFSDK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)", "smiles": "O=C(O)C(N)CC=C"}, {"compound_id": 3232898, "pref_name": "N,N'-DIETHYLTHIOUREA", "inchikey": "FLVIGYVXZHLUHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)", "smiles": "CCNC(=S)NCC"}, {"compound_id": 3123117, "pref_name": "AZETUKALNER", "inchikey": "FJNPZKZPWVVSON-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29FN2O/c1-15-10-20(11-16(2)22(15)25-21(27)13-23(3,4)5)26-9-8-17-12-19(24)7-6-18(17)14-26/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,25,27)", "smiles": "Cc1cc(N2CCc3cc(F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)C"}, {"compound_id": 3222083, "pref_name": "METHYL [7-HYDROXY-8-[(2-HYDROXY-5-NITROPHENYL)AZO]-1-NAPHTHYL]-CARBAMATE", "inchikey": "RWODFOSCGOFTKK-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14N4O6/c1-28-18(25)19-12-4-2-3-10-5-7-15(24)17(16(10)12)21-20-13-9-11(22(26)27)6-8-14(13)23/h2-9,23-24H,1H3,(H,19,25)", "smiles": "O=C(OC)NC=1C=CC=C2C=CC(O)=C(N=NC3=CC(=CC=C3O)[N+](=O)[O-])C21"}, {"compound_id": 3239485, "pref_name": "ANDROSTERONE GLUCURONIDE", "inchikey": "VFUIRAVTUVCQTF-BSOWLZGZSA-N", "inchi": "InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1", "smiles": "O=C5C4(C)CCC3C(CCC2CC(OC1OC(C(=O)O)C(O)C(O)C1O)CCC23C)C4CC5"}, {"compound_id": 3212851, "pref_name": "DEHYDROLATANOPROST", "inchikey": "JGZRPRSJSQLFBO-YTRXTVHCSA-N", "inchi": "InChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,16-17,19,21-25,27-29H,4,9,12-15,18H2,1-2H3/b8-3-,17-16+/t21?,22-,23-,24+,25-/m1/s1", "smiles": "CC(C)OC(=O)CCCC=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1C=CC(O)CCc2ccccc2"}, {"compound_id": 2126611, "pref_name": "EPHEDRINE HYDROCHLORIDE", "inchikey": "BALXUFOVQVENIU-GNAZCLTHSA-N", "inchi": "InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10-;/m0./s1", "smiles": "CN[C@@H](C)[C@H](O)c1ccccc1.Cl"}, {"compound_id": 3454590, "pref_name": "4-CHLORO-N-(3-(3-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "DOVKWJLKONBZTA-OBGWFSINSA-N", "inchi": "InChI=1S/C15H11Cl2N3S/c1-20-14(10-3-2-4-12(17)9-10)19-15(21-20)18-13-7-5-11(16)6-8-13/h2-9H,1H3/b18-15+", "smiles": "CN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3cccc(Cl)c3"}, {"compound_id": 3444824, "pref_name": "5-((BENZYL(PYRIDIN-3-YL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "LBRZCOJEVWATAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O2/c1-24-20-10-9-17(12-19(20)23)15-22(18-8-5-11-21-13-18)14-16-6-3-2-4-7-16/h2-13,23H,14-15H2,1H3", "smiles": "COc1ccc(CN(Cc2ccccc2)c3cccnc3)cc1O"}, {"compound_id": 2128741, "pref_name": "ZUCLOPENTHIXOL", "inchikey": "WFPIAZLQTJBIFN-DVZOWYKESA-N", "inchi": "InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-", "smiles": "OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1"}, {"compound_id": 3460556, "pref_name": "5,6,7-TRIMETHOXY-3-METHYLPHENANTHREN-2-OL", "inchikey": "LZLXJTVWFYBBNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O4/c1-10-7-13-11(8-14(10)19)5-6-12-9-15(20-2)17(21-3)18(22-4)16(12)13/h5-9,19H,1-4H3", "smiles": "COc1cc2ccc3cc(O)c(C)cc3c2c(OC)c1OC"}, {"compound_id": 3257331, "pref_name": "2-[[1-HYDROXY-6-(METHYLAMINO)-3-SULPHO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONIC ACID", "inchikey": "KEVWBQLRZVBFCW-UHFFFAOYSA-N", "inchi": "InChI=1/C21H17N3O10S3/c1-22-12-5-6-13-11(9-12)10-18(36(29,30)31)19(20(13)25)24-23-16-8-7-14-15(21(16)37(32,33)34)3-2-4-17(14)35(26,27)28/h2-10,22,25H,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)", "smiles": "O=S(=O)(O)C1=CC=CC=2C1=CC=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)O)NC)C2S(=O)(=O)O"}, {"compound_id": 2124154, "pref_name": "HALOTHANE", "inchikey": "BCQZXOMGPXTTIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H", "smiles": "FC(F)(F)C(Cl)Br"}, {"compound_id": 3233898, "pref_name": "1-HEXANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUORO-N-2-PROPENYL-", "inchikey": "OEYYQKXFSDVKJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6F13NO2S/c1-2-3-23-26(24,25)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h2,23H,1,3H2", "smiles": "C(N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C"}, {"compound_id": 3222483, "pref_name": "BENZALDEHYDE, 3,4-DIHYDROXY-", "inchikey": "IBGBGRVKPALMCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H", "smiles": "C1=CC(=C(C=C1C=O)O)O"}, {"compound_id": 3200130, "pref_name": "1-[[[(AMINOPHENYL)METHYL]PHENYL]AMINO]-3-PHENOXYPROPAN-2-OL", "inchikey": "OGWYQTHMXLXCOH-UHFFFAOYSA-N", "inchi": "InChI=1/C22H24N2O2/c23-21-12-6-4-8-17(21)14-18-9-5-7-13-22(18)24-15-19(25)16-26-20-10-2-1-3-11-20/h1-13,19,24-25H,14-16,23H2", "smiles": "OC(COC=1C=CC=CC1)CNC=2C=CC=CC2CC=3C=CC=CC3N"}, {"compound_id": 3429760, "pref_name": "METHYL 1-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)PIPERIDIN-4-YLCARBAMATE ", "inchikey": "AYIBIKRCBZSMCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24BrClN2O3/c1-27-21(26)24-19-8-10-25(11-9-19)13-16-12-17(22)4-7-20(16)28-14-15-2-5-18(23)6-3-15/h2-7,12,19H,8-11,13-14H2,1H3,(H,24,26)", "smiles": "COC(=O)NC1CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1"}, {"compound_id": 3218895, "pref_name": "BENZOIC ACID, 2-(DIPHENYLPHOSPHINO)-", "inchikey": "UYRPRYSDOVYCOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15O2P/c20-19(21)17-13-7-8-14-18(17)22(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,20,21)", "smiles": "OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1"}, {"compound_id": 3203358, "pref_name": "PROPANOIC ACID, 2-(4-(4,6-BIS((1,1-BIPHENYL))-4-YL)-1,3,5-TRIAZIN-2-YL)-3-HYDROXYPHENOXY)-, ISOOCTYL ESTER", "inchikey": "KKHAFSQNJBIAHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H43N3O4/c1-6-28(2)29(3)30(4)51-44(49)31(5)50-38-25-26-39(40(48)27-38)43-46-41(36-21-17-34(18-22-36)32-13-9-7-10-14-32)45-42(47-43)37-23-19-35(20-24-37)33-15-11-8-12-16-33/h7-31,48H,6H2,1-5H3", "smiles": "CCC(C)C(C)C(C)OC(=O)C(C)OC1=CC(O)=C(C=C1)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1"}, {"compound_id": 3247562, "pref_name": "2,2'-[[4-[(2,4-DINITROPHENYL)AZO]PHENYL]IMINO]BISETHANOL", "inchikey": "SHWMLKYICHRJFM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17N5O6/c22-9-7-19(8-10-23)13-3-1-12(2-4-13)17-18-15-6-5-14(20(24)25)11-16(15)21(26)27/h1-6,11,22-23H,7-10H2", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CCO)CCO)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3433893, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2,4-DIFLUOROPHENYL)DIAZENYL)(NITRO)METHYLENE)-IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "KZFKNDWMLLWXTR-ALFBEORRSA-N", "inchi": "InChI=1S/C16H13ClF2N6O2/c17-14-4-1-10(8-21-14)9-24-6-5-20-15(24)16(25(26)27)23-22-13-3-2-11(18)7-12(13)19/h1-4,7-8,20H,5-6,9H2/b16-15+,23-22+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\N=Nc3ccc(F)cc3F"}, {"compound_id": 3197102, "pref_name": "PHENOL, 4,4'-DITHIOBIS[2,6-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "NEUPRVAMTYHIQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H42O2S2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)31-32-18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3", "smiles": "CC(C)(C)C1=CC(SSC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C"}, {"compound_id": 3451221, "pref_name": "2-(3-NITROPHENYL)-5-[4-(1H-PYRROL-1-YL)PHENYL]-1,3,4-OXADIAZOLE", "inchikey": "DMKOLBZNLLTDTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4O3/c23-22(24)16-5-3-4-14(12-16)18-20-19-17(25-18)13-6-8-15(9-7-13)21-10-1-2-11-21/h1-12H", "smiles": "[O-][N+](=O)c1cccc(c1)c2oc(nn2)c3ccc(cc3)n4cccc4"}, {"compound_id": 3200934, "pref_name": "4-(4-CHLOROPHENYL)PYRIMIDINE-2-THIOL", "inchikey": "TWKIWOOKHPWUIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)", "smiles": "C1=CC(=CC=C1C2=CC=NC(=S)N2)Cl"}, {"compound_id": 3428703, "pref_name": "8-AMINO-2-(2-DIMETHYLAMINO-ETHYL)-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "NFCSJHIEEPOZIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O2/c1-22(2)9-10-23-19(24)14-7-3-5-12-11-15-13(6-4-8-16(15)21)18(17(12)14)20(23)25/h3-8,11H,9-10,21H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4c(N)cccc4c(C1=O)c23"}, {"compound_id": 3235498, "pref_name": "N-DECYLIMIDAZOLE", "inchikey": "PEPIOVUNFZBCIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2/c1-2-3-4-5-6-7-8-9-11-15-12-10-14-13-15/h10,12-13H,2-9,11H2,1H3", "smiles": "CCCCCCCCCCn1ccnc1"}, {"compound_id": 3241871, "pref_name": "2-AMINO-4,5-DIMETHYLPHENOL", "inchikey": "JEASLLCHQHBBGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,9H2,1-2H3", "smiles": "Cc1c(C)cc(O)c(N)c1"}, {"compound_id": 2124230, "pref_name": "HYDROXYZINE HYDROCHLORIDE", "inchikey": "ANOMHKZSQFYSBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H", "smiles": "Cl.Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1"}, {"compound_id": 3435558, "pref_name": "3-CHLORO-N-(4-CHLORO-2-(2-(2,4-DICHLOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)-2,2-DIMETHYLPROPANAMIDE", "inchikey": "YTPIBYYAAGMYLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21Cl4N3O2/c1-11-6-14(23)7-15(17(11)26-19(29)20(2,3)10-21)18(28)27-25-9-12-4-5-13(22)8-16(12)24/h4-8,25H,9-10H2,1-3H3,(H,26,29)(H,27,28)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccc(Cl)cc2Cl)c1NC(=O)C(C)(C)CCl"}, {"compound_id": 3200666, "pref_name": "NIFLUMIC ACID MET 33 -429", "inchikey": "QXUHRFYWQRDDSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3N3O6/c19-18(20,21)10-3-1-4-11(9-10)23-15(22)12(5-2-8-25)16(28)24-13(17(29)30)6-7-14(26)27/h1-5,8-9,13,23H,6-7,22H2,(H,24,28)(H,26,27)(H,29,30)", "smiles": "FC(F)(c1cc(NC(N)=C(C=CC=O)C(NC(CCC(O)=O)C(O)=O)=O)ccc1)F"}, {"compound_id": 3194290, "pref_name": "ETHYL 1-CYCLOPROPYL-6,7-DIFLUORO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "QYGNYHKBMNUIJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13F2NO3/c1-2-21-15(20)10-7-18(8-3-4-8)13-6-12(17)11(16)5-9(13)14(10)19/h5-8H,2-4H2,1H3", "smiles": "CCOC(=O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O"}, {"compound_id": 3193798, "pref_name": "2-METHYL-1-PHENYLPIPERAZINE", "inchikey": "DCRJYZGRZCZYJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16N2/c1-10-9-12-7-8-13(10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3", "smiles": "C=1C=CC(=CC1)N2CCNCC2C"}, {"compound_id": 3450817, "pref_name": "6-ISOPROPYL-2-(2-ISOPROPYL-4-METHYL-PHENOXY)-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "YTMQIWFNIMLTCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25O3PS/c1-13(2)16-7-9-19-17(11-16)12-21-24(25,22-19)23-20-8-6-15(5)10-18(20)14(3)4/h6-11,13-14H,12H2,1-5H3", "smiles": "CC(C)c1ccc2OP(=S)(Oc3ccc(C)cc3C(C)C)OCc2c1"}, {"compound_id": 3234780, "pref_name": "(-)-N-METHYLSTYLOPINE", "inchikey": "GBUUKFRQPCPYPW-KKSFZXQISA-N", "smiles": "C[N@@+]12CCC3=CC4=C(C=C3[C@@H]1CC5=C(C2)C6=C(C=C5)OCO6)OCO4"}, {"compound_id": 3221563, "pref_name": "3-HYDROXY-2,2-DIPHENYLPROPIONIC ACID", "inchikey": "XENQGGFBIYOFES-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c16-11-15(14(17)18,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,16H,11H2,(H,17,18)", "smiles": "OCC(C(=O)O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3247417, "pref_name": "CHLOROTRIFLUOROETHYLENE", "inchikey": "UUAGAQFQZIEFAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2ClF3/c3-1(4)2(5)6", "smiles": "C(=C(F)Cl)(F)F"}, {"compound_id": 3239771, "pref_name": "TRISODIUM [N,N-BIS[2-[BIS(CARBOXYMETHYL)AMINO]ETHYL]GLYCINATO(5-)]COBALTATE(3-)", "inchikey": "PNLVYWPFVGWPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N3O10/c18-10(19)6-15(2-1-3-17(14(26)27)9-13(24)25)4-5-16(7-11(20)21)8-12(22)23/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)", "smiles": "[Na+].[Na+].[Na+].[Co++].[O-]C(=O)CN(CCCN(CC([O-])=O)C([O-])=O)CCN(CC([O-])=O)CC([O-])=O"}, {"compound_id": 3247439, "pref_name": "2-[[8-[(4-AMINOBENZOYL)AMINO]-1-HYDROXY-3,6-DISULPHO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONIC ACID", "inchikey": "BTSDIADYRCVWNV-UHFFFAOYSA-N", "inchi": "InChI=1/C27H20N4O14S4/c28-15-6-4-13(5-7-15)27(33)29-20-12-16(46(34,35)36)10-14-11-22(48(40,41)42)24(25(32)23(14)20)31-30-19-9-8-17-18(26(19)49(43,44)45)2-1-3-21(17)47(37,38)39/h1-12,32H,28H2,(H,29,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)", "smiles": "O=C(NC1=CC(=CC=2C=C(C(N=NC3=CC=C4C(C=CC=C4S(=O)(=O)O)=C3S(=O)(=O)O)=C(O)C21)S(=O)(=O)O)S(=O)(=O)O)C5=CC=C(N)C=C5"}, {"compound_id": 3221900, "pref_name": "2-CHLOROANILINE", "inchikey": "AKCRQHGQIJBRMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2", "smiles": "NC1=C(Cl)C=CC=C1"}, {"compound_id": 2125575, "pref_name": "VALPROIC ACID", "inchikey": "NIJJYAXOARWZEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)", "smiles": "CCCC(CCC)C(=O)O"}, {"compound_id": 3437393, "pref_name": "2-(3-(2-METHOXYBENZYLIDENE)-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "MMTSKULXDFDZPL-XNTDXEJSSA-N", "inchi": "InChI=1S/C20H19NO4/c1-13-6-5-8-16-19(13)21(12-18(22)23)11-15(20(16)24)10-14-7-3-4-9-17(14)25-2/h3-10H,11-12H2,1-2H3,(H,22,23)/b15-10+", "smiles": "COc1ccccc1\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O"}, {"compound_id": 3435739, "pref_name": "R(-)-6-[4-(4-HYDROXYBENZAL)AMINO]PHENYL-5-METHYL-4,5-DIHYDRO-3(2H)-PYRIDAZINONE", "inchikey": "IIMQONXKCGWKGW-ZGXHQARYSA-N", "inchi": "InChI=1S/C18H17N3O2/c1-12-10-17(23)20-21-18(12)14-4-6-15(7-5-14)19-11-13-2-8-16(22)9-3-13/h2-9,11-12,22H,10H2,1H3,(H,20,23)/b19-11+/t12-/m1/s1", "smiles": "C[C@@H]1CC(=O)NN=C1c2ccc(cc2)\\N=C\\c3ccc(O)cc3"}, {"compound_id": 2124656, "pref_name": "METOCURINE IODIDE", "inchikey": "DIGFQJFCDPKEPF-OIUSMDOTSA-L", "inchi": "InChI=1S/C40H48N2O6.2HI/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36;;/h9-14,21-24,31-32H,15-20H2,1-8H3;2*1H/q+2;;/p-2/t31-,32+;;/m0../s1", "smiles": "COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3.[I-].[I-]"}, {"compound_id": 3246228, "pref_name": "1,3,7,9-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "JMGYHLJVDHUACM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)17-10-4-6(14)2-8(16)12(10)18-11/h1-4H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C=C(Cl)C=C3OC2=C1"}, {"compound_id": 3237245, "pref_name": "2,5-CYCLOHEXADIENE-1,4-DIIMINE, N,N'-DICHLORO-", "inchikey": "NHMMHCXTHYEVLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2N2/c7-9-5-1-2-6(10-8)4-3-5/h1-4H/b9-5-,10-6-", "smiles": "ClN=C1C=CC(=NCl)C=C1"}, {"compound_id": 3460095, "pref_name": "N-(3-HYDROXYPHENYL)-3-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)PROPANAMIDE", "inchikey": "NKGYIYMYWPFGSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O4/c1-9-14-8-13(17(20)21)16(9)6-5-12(19)15-10-3-2-4-11(18)7-10/h2-4,7-8,18H,5-6H2,1H3,(H,15,19)", "smiles": "Cc1ncc([N+](=O)[O-])n1CCC(=O)Nc2cccc(O)c2"}, {"compound_id": 3218949, "pref_name": "CP 13608", "inchikey": "HWCORKBTTGTRDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN2O3/c17-9-5-7-10(8-6-9)18-15(21)13-11-3-1-2-4-12(11)14(20)19-16(13)22/h1-8,13H,(H,18,21)(H,19,20,22)", "smiles": "Clc1ccc(NC(=O)C2C(=O)NC(=O)c3ccccc23)cc1"}, {"compound_id": 3460034, "pref_name": "(2R,4A'R,4B'S,6A'S,9A'S,9B'R,11A'R)-1',4A',6A'-TRIMETHYLHEXADECAHYDRO-3H-SPIRO[FURAN-2,7'-INDENO[5,4-F]QUINOLIN]-2'(3'H)-ONE", "inchikey": "QNMBJXHTULXJII-QKYFFWMQSA-N", "inchi": "InChI=1S/C22H35NO2/c1-20-11-9-19(24)23(3)18(20)6-5-15-16(20)7-12-21(2)17(15)8-13-22(21)10-4-14-25-22/h15-18H,4-14H2,1-3H3/t15-,16+,17+,18-,20-,21+,22+/m1/s1", "smiles": "CN1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]45CCCO5)[C@@]2(C)CCC1=O"}, {"compound_id": 3206496, "pref_name": "5-METHOXYOCTAHYDRO-1H-4,7-METHANOINDENE-2-CARBALDEHYDE", "inchikey": "UOGMZEGKCNHMBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-14-12-5-8-4-11(12)10-3-7(6-13)2-9(8)10/h6-12H,2-5H2,1H3", "smiles": "COC1CC2CC1C3CC(CC23)C=O"}, {"compound_id": 2319540, "pref_name": "MEQUITAZINE", "inchikey": "HOKDBMAJZXIPGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2", "smiles": "c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2"}, {"compound_id": 3240463, "pref_name": "IVHD-VALTRATE", "inchikey": "QPMVBTMUWDUUTJ-KZYULCMASA-N", "inchi": "InChI=1S/C27H40O11/c1-14(2)8-20(29)37-22(16(5)6)24(31)33-11-18-12-34-25(38-21(30)9-15(3)4)23-26(18,32)10-19(36-17(7)28)27(23)13-35-27/h12,14-16,19,22-23,25,32H,8-11,13H2,1-7H3/t19-,22?,23-,25-,26-,27+/m0/s1", "smiles": "CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@]23CO3)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O"}, {"compound_id": 3206894, "pref_name": "PYRAZINO[2,3-B:5,6-B']DIQUINOXALINE, 5,12-DIHYDRO-", "inchikey": "KJCRNHQXMXUTEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N6/c1-2-6-10-9(5-1)17-13-14(18-10)22-16-15(21-13)19-11-7-3-4-8-12(11)20-16/h1-8H,(H,17,19,21)(H,18,20,22)", "smiles": "[nH]1c2ccccc2[nH]c2nc3nc4ccccc4nc3nc12"}, {"compound_id": 3458028, "pref_name": "4-(BROMOMETHYL)-6-METHYL-N-PHENYLPYRIMIDIN-2-AMINE", "inchikey": "JUDXWWQUUBAARJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12BrN3/c1-9-7-11(8-13)16-12(14-9)15-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15,16)", "smiles": "Cc1cc(CBr)nc(Nc2ccccc2)n1"}, {"compound_id": 3444870, "pref_name": "5-(4-CHLOROPHENYLSELANYL)-1-(TOLUENE-4-SULFONYL)-1H-TETRAZOLE", "inchikey": "YLDMPIDTYKROSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN4O2SSe/c1-10-2-6-12(7-3-10)22(20,21)19-14(16-17-18-19)23-13-8-4-11(15)5-9-13/h2-9H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)n2nnnc2[Se]c3ccc(Cl)cc3"}, {"compound_id": 3222695, "pref_name": "[[(4-ETHYL-2,3-DIOXOPIPERAZIN-1-YL)CARBONYL]AMINO](4-HYDROXYPHENYL)ACETIC ACID", "inchikey": "IPARGUVYMOMVNU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17N3O6/c1-2-17-7-8-18(13(21)12(17)20)15(24)16-11(14(22)23)9-3-5-10(19)6-4-9/h3-6,11,19H,2,7-8H2,1H3,(H,16,24)(H,22,23)", "smiles": "O=C(O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)C2=CC=C(O)C=C2"}, {"compound_id": 3429499, "pref_name": "(S)-2-(5-(3-(2-CHLORO-4-(4H-1,2,4-TRIAZOL-4-YL)PHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "SUBFPLVLQKUFIF-INIZCTEOSA-N", "inchi": "InChI=1S/C22H22ClN3O4/c23-20-12-17(26-13-24-25-14-26)4-7-21(20)30-9-1-8-29-18-5-6-19-15(10-18)2-3-16(19)11-22(27)28/h4-7,10,12-14,16H,1-3,8-9,11H2,(H,27,28)/t16-/m0/s1", "smiles": "OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3Cl)n4cnnc4)ccc12"}, {"compound_id": 3448243, "pref_name": "5-METHYL-2-[(TRANS)-4-CHLOROCINNAMOYL]-3(2H)-ISOXAZOLONE", "inchikey": "FULPJSURHVRELN-QPJJXVBHSA-N", "inchi": "InChI=1S/C13H10ClNO3/c1-9-8-13(17)15(18-9)12(16)7-4-10-2-5-11(14)6-3-10/h2-8H,1H3/b7-4+", "smiles": "CC1=CC(=O)N(O1)C(=O)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 3204874, "pref_name": "2-(2,2,2-TRIFLUORO-1-PHENYLETHOXY)BUTYRIC ACID", "inchikey": "FEMGBYBAJXQFNH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13F3O3/c1-2-9(11(16)17)18-10(12(13,14)15)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,16,17)", "smiles": "O=C(O)C(OC(C=1C=CC=CC1)C(F)(F)F)CC"}, {"compound_id": 3446049, "pref_name": "(S)-3-(3-(3-CHLORO-4-METHYLPHENYL)UREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "PUOPVUNAOOSCGV-BMQFZULRSA-N", "inchi": "InChI=1S/C19H26ClN3O6/c1-9-5-6-10(7-11(9)20)22-18(25)23-12(8-13(21)24)14-15(26-4)16-17(27-14)29-19(2,3)28-16/h5-7,12,14-17H,8H2,1-4H3,(H2,21,24)(H2,22,23,25)/t12-,14+,15-,16+,17+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)NC(=O)Nc3ccc(C)c(Cl)c3"}, {"compound_id": 3215105, "pref_name": "1,1-DICHLORO-1,2,2,3,3-PENTAFLUOROPROPANE", "inchikey": "JXMGZLBGSDLPKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl2F5/c4-3(5,10)2(8,9)1(6)7/h1H", "smiles": "FC(F)C(F)(F)C(F)(Cl)Cl"}, {"compound_id": 3219842, "pref_name": "2-(BENZYLOXY)-5-[1-HYDROXY-2-[(A-METHYLBENZYL)(1-METHYL-3-PHENYLPROPYL)AMINO]ETHYL]BENZAMIDE", "inchikey": "PVTYWJRBWJGPBU-UHFFFAOYSA-N", "inchi": "InChI=1/C34H38N2O3/c1-25(18-19-27-12-6-3-7-13-27)36(26(2)29-16-10-5-11-17-29)23-32(37)30-20-21-33(31(22-30)34(35)38)39-24-28-14-8-4-9-15-28/h3-17,20-22,25-26,32,37H,18-19,23-24H2,1-2H3,(H2,35,38)", "smiles": "O=C(N)C1=CC(=CC=C1OCC=2C=CC=CC2)C(O)CN(C(C=3C=CC=CC3)C)C(C)CCC=4C=CC=CC4"}, {"compound_id": 2319704, "pref_name": "AZD-8848", "inchikey": "FEFIBEHSXLKJGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)", "smiles": "CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCN3CCOCC3)Cc3cccc(CC(=O)OC)c3)c2n1"}, {"compound_id": 3460378, "pref_name": "1-CYCLOPROPYL-6-FLUORO-7-[4-(ISOPROPYLAMINO-METHYL)-[1,2,3]TRIAZOL-1-YL]-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "ADRPOWWYLCCGML-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20FN5O3/c1-10(2)21-7-11-8-25(23-22-11)17-6-16-13(5-15(17)20)18(26)14(19(27)28)9-24(16)12-3-4-12/h5-6,8-10,12,21H,3-4,7H2,1-2H3,(H,27,28)", "smiles": "CC(C)NCc1cn(nn1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4"}, {"compound_id": 3219459, "pref_name": "5-TERT-BUTYL-4,6-DINITRO-M-XYLENE", "inchikey": "ZHFGLQLHVTZCGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O4/c1-7-6-8(2)11(14(17)18)9(12(3,4)5)10(7)13(15)16/h6H,1-5H3", "smiles": "Cc1cc(C)c(c(c1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]"}, {"compound_id": 3242598, "pref_name": "3-PHENYLBUTYL ACETATE", "inchikey": "DCQSJWISXFTJAP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-10(8-9-14-11(2)13)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3", "smiles": "O=C(OCCC(C=1C=CC=CC1)C)C"}, {"compound_id": 3236823, "pref_name": "TYROMEDAN", "inchikey": "CNFICQVPDNZAHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24I3NO4/c1-4-25(5-2)8-9-28-20(26)12-14-10-17(23)21(18(24)11-14)29-15-6-7-19(27-3)16(22)13-15/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3", "smiles": "CCN(CC)CCOC(=O)Cc1cc(I)c(Oc2ccc(OC)c(I)c2)c(I)c1"}, {"compound_id": 2124628, "pref_name": "METHOTREXATE SODIUM", "inchikey": "DASQOOZCTWOQPA-GXKRWWSZSA-L", "inchi": "InChI=1S/C20H22N8O5.2Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);;/q;2*+1/p-2/t13-;;/m0../s1", "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Na+].[Na+]"}, {"compound_id": 3250395, "pref_name": "C.I. DISPERSE RED 135", "inchikey": "ORNBGJQGKJZRNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N5O7/c1-19(33)38-16-14-31(15-17-39-20(2)34)24-12-13-25(30-29-22-8-10-23(11-9-22)32(36)37)26(18-24)28-27(35)21-6-4-3-5-7-21/h3-13,18H,14-17H2,1-2H3,(H,28,35)", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cc(NC(=O)c2ccccc2)c(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3434002, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(4-NITRO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "ZSKHASQWZXKPRG-KEBDBYFISA-N", "inchi": "InChI=1S/C19H17N5O4/c1-3-23-11-16(17(25)15-9-4-12(2)21-18(15)23)19(26)22-20-10-13-5-7-14(8-6-13)24(27)28/h4-11H,3H2,1-2H3,(H,22,26)/b20-10+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccc(cc2)[N+](=O)[O-])C(=O)c3ccc(C)nc13"}, {"compound_id": 3207267, "pref_name": "DIETHYL METHOXYMETHYLENEMALONATE", "inchikey": "LQAWZEZWVLAIHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O5/c1-4-13-8(10)7(6-12-3)9(11)14-5-2/h6H,4-5H2,1-3H3", "smiles": "CCOC(=O)C(=COC)C(=O)OCC"}, {"compound_id": 3253716, "pref_name": "(5-METHOXY-1,5-DIMETHYLHEXYL)OXIRANE", "inchikey": "MHVFOTUBLLMFMY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-9(10-8-13-10)6-5-7-11(2,3)12-4/h9-10H,5-8H2,1-4H3", "smiles": "O(C)C(C)(C)CCCC(C)C1OC1"}, {"compound_id": 3213522, "pref_name": "1H-INDOLE-1-PROPIONAMIDE", "inchikey": "VITGGSSBWKUFGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O/c12-11(14)6-8-13-7-5-9-3-1-2-4-10(9)13/h1-5,7H,6,8H2,(H2,12,14)", "smiles": "NC(=O)CCn1ccc2c1cccc2"}, {"compound_id": 3203636, "pref_name": "METAPHOSPHORIC ACID, (H6P6O18), CALCIUM SALT", "inchikey": "KRSIWAJXDVVKLZ-UHFFFAOYSA-H", "inchi": "InChI=1S/3Ca.H6O18P6/c;;;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h;;;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)/q3*+2;/p-6", "smiles": "[Ca++].[Ca++].[Ca++].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O1"}, {"compound_id": 3432571, "pref_name": "METCONAZOLE", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3", "smiles": "CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn3cncn3"}, {"compound_id": 3245841, "pref_name": "COUMAFURYL", "inchikey": "JFIXKFSJCQNGEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3", "smiles": "O=C(C)CC(C=1C(=O)c2c(OC=1O)cccc2)c3occc3"}, {"compound_id": 3230350, "pref_name": "2-BUTOXYETHYL LAURATE", "inchikey": "QJENVPXXRBETHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O3/c1-3-5-7-8-9-10-11-12-13-14-18(19)21-17-16-20-15-6-4-2/h3-17H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCCOCCCC"}, {"compound_id": 3219875, "pref_name": "2,2'-OXYDISUCCINIC ACID", "inchikey": "CFPOJWPDQWJEMO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O9/c9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)", "smiles": "O=C(O)CC(OC(C(=O)O)CC(=O)O)C(=O)O"}, {"compound_id": 3227585, "pref_name": "OCTADECYL 12-HYDROXYOCTADECANOATE", "inchikey": "UGJBFCXWPCFKSG-UHFFFAOYSA-N", "inchi": "InChI=1/C36H72O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-26-30-34-39-36(38)33-29-25-22-19-18-21-24-28-32-35(37)31-27-8-6-4-2/h35,37H,3-34H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3236365, "pref_name": "2-ANTHRACENECARBOXYLIC ACID, 9,10-DIHYDRO-1,3,4-TRIHYDROXY-9,10-DIOXO-", "inchikey": "OOKBSCGBRWBGFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22)", "smiles": "OC(=O)C1=C(O)C2=C(C(O)=C1O)C(=O)C1=CC=CC=C1C2=O"}, {"compound_id": 3248609, "pref_name": "HEXADECYL OCTADECYL PHTHALATE", "inchikey": "BGJQSDSYIDKLTR-UHFFFAOYSA-N", "inchi": "InChI=1/C42H74O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34-38-46-42(44)40-36-32-31-35-39(40)41(43)45-37-33-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30,33-34,37-38H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCCCC)C=1C=CC=CC1C(=O)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3221051, "pref_name": "DIPOTASSIUM HYDROGENORTHOPHOSPHATE", "inchikey": "ZPWVASYFFYYZEW-UHFFFAOYSA-L", "inchi": "InChI=1/2K.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2", "smiles": "[K+].[K+].OP(=O)([O-])[O-]"}, {"compound_id": 3228777, "pref_name": "DIBENZO(B,E)(1,4)DIOXIN, 1,2,3,4-TETRABROMO-", "inchikey": "AKUPIABWVUYZPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H", "smiles": "Brc1c(Br)c(Br)c2Oc3ccccc3Oc2c1Br"}, {"compound_id": 3216699, "pref_name": "1-(HYDROXYMETHYL)-4,5-DIMETHOXYIMIDAZOLIDIN-2-ONE", "inchikey": "RLCNRJIGKFHYRP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12N2O4/c1-11-4-5(12-2)8(3-9)6(10)7-4/h4-5,9H,3H2,1-2H3,(H,7,10)", "smiles": "O=C1NC(OC)C(OC)N1CO"}, {"compound_id": 3207640, "pref_name": "HEXAHYDRO-4-METHYL-1,3-ISOBENZOFURANDIONE", "inchikey": "QXBYUPMEYVDXIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h5-7H,2-4H2,1H3", "smiles": "CC1CCCC2C1C(=O)OC2=O"}, {"compound_id": 2319812, "pref_name": "PRAJMALIUM BITARTRATE", "inchikey": "VZAUGYDMVQSQAO-BAYLNNJJSA-M", "inchi": "InChI=1S/C23H33N2O2.C4H6O6/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23;5-1(3(7)8)2(6)4(9)10/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1/t13-,14-,17-,18-,19+,20-,21+,22+,23+,25?;/m0./s1", "smiles": "CCC[N+]12[C@H](O)[C@@H](CC)[C@@H]3C[C@H]1[C@@H]1N(C)c4ccccc4[C@]14C[C@H]2[C@@H]3[C@H]4O.O=C([O-])C(O)C(O)C(=O)O"}, {"compound_id": 3429451, "pref_name": "CYNAROPICRIN", "inchikey": "KHSCYOFDKADJDJ-NQLMQOPMSA-N", "inchi": "InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1", "smiles": "OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13"}, {"compound_id": 3232203, "pref_name": "NICOTINE MET 18-396", "inchikey": "BSICUKFMWNAWLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3O7/c1-22(19,7-3-5-11(22)10-4-2-6-20-8-10)18-15(27)13(25)14(26)16(29-18)17(28)21-9-12(23)24/h2,4,6,8,11,13-16,18,25-27H,3,5,7,9H2,1H3,(H,21,28)(H,23,24)", "smiles": "N1(C3C(C(C(C(O3)C(NCC(O)=O)=O)O)O)O)(C(c2cnccc2)CCC1)(Cl)C"}, {"compound_id": 3230393, "pref_name": "4-(4-CHLOROPHENYL)-N,N-DIMETHYL-1-(P-TOLYLSULPHONYL)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "IKVLHXOAZPIFCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O3S/c1-16-4-10-19(11-5-16)28(26,27)24-14-12-21(13-15-24,20(25)23(2)3)17-6-8-18(22)9-7-17/h4-11H,12-15H2,1-3H3", "smiles": "CN(C)C(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3452051, "pref_name": "3-(4-CHLOROPHENYL)-1-{5-[3-(4-CHLOROPHENYL)-2-PROPENOYL]-2,4-DIHYDROXYPHENYL}-2-PROPEN-1-ONE", "inchikey": "BLDGKMNEEVXTHU-YDWXAUTNSA-N", "inchi": "InChI=1S/C24H16Cl2O4/c25-17-7-1-15(2-8-17)5-11-21(27)19-13-20(24(30)14-23(19)29)22(28)12-6-16-3-9-18(26)10-4-16/h1-14,29-30H/b11-5+,12-6+", "smiles": "Oc1cc(O)c(cc1C(=O)\\C=C\\c2ccc(Cl)cc2)C(=O)\\C=C\\c3ccc(Cl)cc3"}, {"compound_id": 3205066, "pref_name": "4-CHLORO-2-(PHENYLTHIO)BENZOTHIAZOLE", "inchikey": "CXNIKATUXOZKJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClNS2/c14-10-7-4-8-11-12(10)15-13(17-11)16-9-5-2-1-3-6-9/h1-8H", "smiles": "Clc1cccc2c1nc(Sc1ccccc1)s2"}, {"compound_id": 3248233, "pref_name": "METHANDRIOL", "inchikey": "WRWBCPJQPDHXTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3", "smiles": "CC1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3447218, "pref_name": "(+/-)-1-ACETYL-2-NITROIMINO-3-{(TETRAHYDRO-3-FURYL)-METHYL}HEXAHYDROPYRIMIDINE", "inchikey": "XAQMRMWMRGQNTG-VAWYXSNFSA-N", "inchi": "InChI=1S/C11H18N4O4/c1-9(16)14-5-2-4-13(11(14)12-15(17)18)7-10-3-6-19-8-10/h10H,2-8H2,1H3/b12-11+", "smiles": "CC(=O)N1CCCN(CC2CCOC2)/C/1=N\\[N+](=O)[O-]"}, {"compound_id": 3450900, "pref_name": "6-(4''-METHOXYPHENYL)-4-PHENYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "QVVYXSALVGDZET-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2OS/c1-20-14-9-7-13(8-10-14)16-11-15(18-17(21)19-16)12-5-3-2-4-6-12/h2-11,15H,1H3,(H2,18,19,21)", "smiles": "COc1ccc(cc1)C2=CC(NC(=S)N2)c3ccccc3"}, {"compound_id": 3450977, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-4-METHYL-3-((6-PROPOXYPYRIDIN-3-YL)METHYLAMINO)PENT-2-ENOATE", "inchikey": "ZDNWZXOGVMWWIT-ZPHPHTNESA-N", "inchi": "InChI=1S/C20H29N3O4/c1-5-9-26-18-8-7-16(13-22-18)14-23-19(15(3)4)17(12-21)20(24)27-11-10-25-6-2/h7-8,13,15,23H,5-6,9-11,14H2,1-4H3/b19-17-", "smiles": "CCCOc1ccc(CN\\C(=C(\\C#N)/C(=O)OCCOCC)\\C(C)C)cn1"}, {"compound_id": 3221276, "pref_name": "8-BENZYL-1-PHENYL-1,3,8-TRIAZASPIRO[4,5]DECAN-4-ONE", "inchikey": "QMECPMOWMNRLSL-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23N3O/c24-19-20(23(16-21-19)18-9-5-2-6-10-18)11-13-22(14-12-20)15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,21,24)", "smiles": "O=C1NCN(C=2C=CC=CC2)C13CCN(CC=4C=CC=CC4)CC3"}, {"compound_id": 3247296, "pref_name": "1-(3-FLUOROPHENYL)-2-[4-[3-[5-(1,2,4-TRIAZOL-4-YL)-1H-INDOL-3-YL]PROPYL]PIPERAZIN-1-YL]ETHANOL", "inchikey": "LSHOIAPVGOLDNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29FN6O/c26-21-5-1-3-19(13-21)25(33)16-31-11-9-30(10-12-31)8-2-4-20-15-27-24-7-6-22(14-23(20)24)32-17-28-29-18-32/h1,3,5-7,13-15,17-18,25,27,33H,2,4,8-12,16H2", "smiles": "c1cc(cc(c1)F)C(CN1CCN(CCCc2c[nH]c3ccc(cc23)n2cnnc2)CC1)O"}, {"compound_id": 3218502, "pref_name": "3,5-DIMETHOXYANILINE", "inchikey": "WNRGWPVJGDABME-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3", "smiles": "COC1=CC(=CC(=C1)N)OC"}, {"compound_id": 3253586, "pref_name": "2-(ISOPROPYL)-5-METHYL-N-PROPYLCYCLOHEXANECARBOXAMIDE", "inchikey": "VHLYQNIIJBSJPU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27NO/c1-5-8-15-14(16)13-9-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3,(H,15,16)", "smiles": "O=C(NCCC)C1CC(C)CCC1C(C)C"}, {"compound_id": 3238265, "pref_name": "1-(HEX-2-EN-1-YL)-2-METHYLCYCLOPENTANE", "inchikey": "MFMZXIVNESBUGW-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H20O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h4-5,10-12H,2-3,6-9H2,1H3/b5-4+/t10-,11+/m1/s1", "smiles": "CCCC=CCC1CCCC1O"}, {"compound_id": 3460341, "pref_name": "2-(4-CHLOROPHENYLCARBAMOYLMETHYLTHIO)-5-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "MYWMBDAEOMRDBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN4O3S2/c1-12-17-20(32-18(12)19(24)29)26-22(27(21(17)30)15-5-3-2-4-6-15)31-11-16(28)25-14-9-7-13(23)8-10-14/h2-10H,11H2,1H3,(H2,24,29)(H,25,28)", "smiles": "Cc1c(sc2N=C(SCC(=O)Nc3ccc(Cl)cc3)N(C(=O)c12)c4ccccc4)C(=O)N"}, {"compound_id": 3196957, "pref_name": "1-(1,1-DIMETHYLPROPYL)-4-(2-NITROPHENOXY)BENZENE", "inchikey": "GEJOEGDFPKMVEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO3/c1-4-17(2,3)13-9-11-14(12-10-13)21-16-8-6-5-7-15(16)18(19)20/h5-12H,4H2,1-3H3", "smiles": "CCC(C)(C)c1ccc(Oc2c(cccc2)[N+](=O)[O-])cc1"}, {"compound_id": 3230705, "pref_name": "BIS(PENTAFLUOROPHENYL)METHANOL", "inchikey": "WRLLBTKDSCJOBL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H2F10O/c14-3-1(4(15)8(19)11(22)7(3)18)13(24)2-5(16)9(20)12(23)10(21)6(2)17/h13,24H", "smiles": "FC=1C(F)=C(F)C(=C(F)C1F)C(O)C=2C(F)=C(F)C(F)=C(F)C2F"}, {"compound_id": 3444280, "pref_name": "5-(4-FLUROBENZAMIDO)-1-(2,4-DINITROPHENYL)-1H-4-PYRAZOLECARBONITRILE", "inchikey": "MYIVKXXLBOGVAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9FN6O5/c18-12-3-1-10(2-4-12)17(25)21-16-11(8-19)9-20-22(16)14-6-5-13(23(26)27)7-15(14)24(28)29/h1-7,9H,(H,21,25)", "smiles": "[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])n2ncc(C#N)c2NC(=O)c3ccc(F)cc3"}, {"compound_id": 3446928, "pref_name": "1-(DIFLUOROMETHYL)-N-ETHOXY-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "GPEZAWPLYNDLCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14F5N3O3/c1-2-26-22-12(24)11-7-23(14(16)17)21-13(11)25-8-9-4-3-5-10(6-9)15(18,19)20/h3-7,14H,2,8H2,1H3,(H,22,24)", "smiles": "CCONC(=O)c1cn(nc1OCc2cccc(c2)C(F)(F)F)C(F)F"}, {"compound_id": 3223447, "pref_name": "CICLOPRAMINE", "inchikey": "AEOOLRRTECSMIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2/c1-19-16-11-12-20-17-8-3-2-5-13(17)9-10-14-6-4-7-15(16)18(14)20/h2-8,16,19H,9-12H2,1H3", "smiles": "CNC1CCN2c3ccccc3CCc4cccc1c24"}, {"compound_id": 2320221, "pref_name": "FENAMIC ACID ", "inchikey": "ZWJINEZUASEZBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)", "smiles": "O=C(O)c1ccccc1Nc1ccccc1"}, {"compound_id": 2124769, "pref_name": "NICOTINE", "inchikey": "SNICXCGAKADSCV-JTQLQIEISA-N", "inchi": "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1", "smiles": "CN1CCC[C@H]1c1cccnc1"}, {"compound_id": 3246610, "pref_name": "TETRACYCLO[2.2.1.02,6.03,5]HEPTANE", "inchikey": "DGZUEIPKRRSMGK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8/c1-2-4-5(2)7-3(1)6(4)7/h2-7H,1H2", "smiles": "C1C2C3C2C4C1C34"}, {"compound_id": 3208568, "pref_name": "2,2'-(METHYLENEBIS(OXY))BISETHANOL", "inchikey": "YSPADHLUBJTJLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O4/c6-1-3-8-5-9-4-2-7/h6-7H,1-5H2", "smiles": "OCCOCOCCO"}, {"compound_id": 3205710, "pref_name": "5-BROMOPENTANENITRILE", "inchikey": "NWWWGAKVHCSAEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8BrN/c6-4-2-1-3-5-7/h1-4H2", "smiles": "BrCCCCC#N"}, {"compound_id": 3450810, "pref_name": "2-PENTADECYLOXY-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "QOKMSXPVAUCQRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H37O3PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-23-26(27)24-20-21-17-14-15-18-22(21)25-26/h14-15,17-18H,2-13,16,19-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCOP1(=S)OCc2ccccc2O1"}, {"compound_id": 3123095, "pref_name": "TUNLAMETINIB", "inchikey": "UFZJUVFSSINETF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12F2IN3O3S/c17-10-5-8(19)1-2-11(10)21-14-9(16(24)22-25-4-3-23)6-12-15(13(14)18)20-7-26-12/h1-2,5-7,21,23H,3-4H2,(H,22,24)", "smiles": "O=C(NOCCO)c1cc2scnc2c(F)c1Nc1ccc(I)cc1F"}, {"compound_id": 3246251, "pref_name": "MALEIC ACID, BIS(2-METHOXY-1-METHYLETHYL) ESTER", "inchikey": "GVTGUOINIMHIRT-WAYWQWQTSA-N", "smiles": "CC(COC)OC(=O)C=CC(=O)OC(C)COC"}, {"compound_id": 2124519, "pref_name": "LORLATINIB", "inchikey": "IIXWYSCJSQVBQM-LLVKDONJSA-N", "inchi": "InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1", "smiles": "C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21"}, {"compound_id": 3460939, "pref_name": "METHYL 2-(2-((2-(ETHYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE ", "inchikey": "QKPAZEBTJUXVHD-SDNWHVSQSA-N", "inchi": "InChI=1S/C19H20F3N3O4/c1-4-23-18-24-15(19(20,21)22)9-16(25-18)29-10-12-7-5-6-8-13(12)14(11-27-2)17(26)28-3/h5-9,11H,4,10H2,1-3H3,(H,23,24,25)/b14-11+", "smiles": "CCNc1nc(OCc2ccccc2\\C(=C/OC)\\C(=O)OC)cc(n1)C(F)(F)F"}, {"compound_id": 3252948, "pref_name": "PENTANE-1,5-DIYL BIS(2-BROMOPROPIONATE)", "inchikey": "KPMRDMGYLIQKQC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18Br2O4/c1-8(12)10(14)16-6-4-3-5-7-17-11(15)9(2)13/h8-9H,3-7H2,1-2H3", "smiles": "O=C(OCCCCCOC(=O)C(Br)C)C(Br)C"}, {"compound_id": 3197839, "pref_name": "1,1-DI-ISOBUTOXY-2-METHYLPROPANE", "inchikey": "PYLBPIIOEGWQSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O2/c1-9(2)7-13-12(11(5)6)14-8-10(3)4/h9-12H,7-8H2,1-6H3", "smiles": "CC(C)COC(C(C)C)OCC(C)C"}, {"compound_id": 3227573, "pref_name": "3-(6-ETHOXYBENZOTHIAZOL-2-YL)-7-METHOXY-2-OXO-2H-1-BENZOPYRAN-4-CARBONITRILE", "inchikey": "RLIOSGKNGRNYPS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14N2O4S/c1-3-25-12-5-7-15-17(9-12)27-19(22-15)18-14(10-21)13-6-4-11(24-2)8-16(13)26-20(18)23/h4-9H,3H2,1-2H3", "smiles": "N#CC=1C2=CC=C(OC)C=C2OC(=O)C1C3=NC=4C=CC(OCC)=CC4S3"}, {"compound_id": 3260046, "pref_name": "6-BROMO-2-[4-[ETHYL(2-HYDROXYETHYL)AMINO]PHENYL]-1-METHYLBENZ[CD]INDOLIUM CHLORIDE", "inchikey": "ZGRMAOZCTKUHPX-UHFFFAOYSA-M", "inchi": "InChI=1/C22H22BrN2O.ClH/c1-3-25(13-14-26)16-9-7-15(8-10-16)22-18-6-4-5-17-19(23)11-12-20(21(17)18)24(22)2;/h4-12,26H,3,13-14H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].BrC1=CC=C2C3=C1C=CC=C3C(C=4C=CC(=CC4)N(CC)CCO)=[N+]2C"}, {"compound_id": 3241521, "pref_name": "FURAN, 2-HEPTYL-", "inchikey": "BHTUFJXTYNLISA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3", "smiles": "CCCCCCCc1occc1"}, {"compound_id": 3447140, "pref_name": "RS-TRANS-4-CHLORO-N-(2,4-DICHLOROBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "KRDZMJDSBBVNGN-QPJJXVBHSA-N", "inchi": "InChI=1S/C16H20Cl3NO/c1-11(2)9-20(16(21)7-4-12(3)17)10-13-5-6-14(18)8-15(13)19/h4-8,11-12H,9-10H2,1-3H3/b7-4+", "smiles": "CC(C)CN(Cc1ccc(Cl)cc1Cl)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3448499, "pref_name": "3-(4-METHYL-BENZYL)-5H-FURAN-2-ONE", "inchikey": "BAHZXDJSUGKOLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O2/c1-9-2-4-10(5-3-9)8-11-6-7-14-12(11)13/h2-6H,7-8H2,1H3", "smiles": "Cc1ccc(CC2=CCOC2=O)cc1"}, {"compound_id": 3428872, "pref_name": "6-(3,5-DIFLUOROPHENYL)-5-(4-(METHYLSULFONYL)PHENYL)THIAZOLO[3,2-B][1,2,4]TRIAZOLE ", "inchikey": "FZXHCCKCXBZUPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F2N3O2S2/c1-26(23,24)14-4-2-10(3-5-14)16-15(22-17(25-16)20-9-21-22)11-6-12(18)8-13(19)7-11/h2-9H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2sc3ncnn3c2c4cc(F)cc(F)c4"}, {"compound_id": 3212314, "pref_name": "N-METHYLACETAMIDE", "inchikey": "OHLUUHNLEMFGTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)", "smiles": "CNC(C)=O"}, {"compound_id": 3205604, "pref_name": "OCTADECANOIC ACID, 26-HYDROXY-3,6,9,12,15,18,21,24-OCTAOXAHEXACOS-1-YL ESTER", "inchikey": "XPHIURAKMYNURA-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H72O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36(38)47-35-34-46-33-32-45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-37/h37H,2-35H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3438057, "pref_name": "(Z)-N-(5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL)-2-((Z)-3,7-DIMETHYLOCTA-2,6-DIENYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "QWWLVKGQYTVEPW-MPBZGKQBSA-N", "inchi": "InChI=1S/C19H22ClN5O2/c1-13(2)5-4-6-14(3)11-12-21-24-18(26)22-19-25-23-17(27-19)15-7-9-16(20)10-8-15/h5,7-12H,4,6H2,1-3H3,(H2,22,24,25,26)/b14-11-,21-12-", "smiles": "CC(=CCC\\C(=C/C=N\\NC(=O)Nc1oc(nn1)c2ccc(Cl)cc2)\\C)C"}, {"compound_id": 2318951, "pref_name": "T-817 MALEATE", "inchikey": "RLUCYBFCLXANSO-BTJKTKAUSA-N", "inchi": "InChI=1S/C16H21NO2S.C4H4O4/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16;5-3(6)1-2-4(7)8/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "O=C(O)/C=C\\C(=O)O.OC1CN(CCCOCCc2ccc3sccc3c2)C1"}, {"compound_id": 3253894, "pref_name": "4-(AMINOMETHYL)OCTANE-1,8-DIAMINE", "inchikey": "HMJBXEZHJUYJQY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H23N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-8,10-12H2", "smiles": "NCCCCC(CN)CCCN"}, {"compound_id": 3460227, "pref_name": "3,3'-(1,4-PHENYLENEBIS(METHYLENE))BIS(1-OCTYLBENZIMIDAZOLIUM)DIBROMIDE", "inchikey": "BFMLNGSQBXJRJH-UHFFFAOYSA-L", "inchi": "InChI=1S/C38H52N4.2BrH/c1-3-5-7-9-11-17-27-39-31-41(37-21-15-13-19-35(37)39)29-33-23-25-34(26-24-33)30-42-32-40(28-18-12-10-8-6-4-2)36-20-14-16-22-38(36)42;;/h13-16,19-26,31-32H,3-12,17-18,27-30H2,1-2H3;2*1H/q+2;;/p-2", "smiles": "[Br-].[Br-].CCCCCCCCn1c[n+](Cc2ccc(C[n+]3cn(CCCCCCCC)c4ccccc34)cc2)c5ccccc15"}, {"compound_id": 3213402, "pref_name": "ALPIROPRIDE", "inchikey": "QRQMZZNDJGHPHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22)", "smiles": "O=C(NCC1N(CC=C)CCC1)C=2C=C(C(N)=CC2OC)S(=O)(=O)NC"}, {"compound_id": 3209187, "pref_name": "2-(2,4-DICHLOROPHENOXY)ETHYL BENZOATE", "inchikey": "LGURYBCSJPXHTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2O3/c16-12-6-7-14(13(17)10-12)19-8-9-20-15(18)11-4-2-1-3-5-11/h1-7,10H,8-9H2", "smiles": "Clc1ccc(OCCOC(=O)c2ccccc2)c(Cl)c1"}, {"compound_id": 3238538, "pref_name": "BIS(O,O-DIISOOCTYL PHOSPHORODITHIOATO-\u039aS,\u039aS')ZINC", "inchikey": "SXYOAESUCSYJNZ-UHFFFAOYSA-L", "inchi": "InChI=1/2C16H35O2PS2.Zn/c2*1-15(2)11-7-5-9-13-17-19(20,21)18-14-10-6-8-12-16(3)4;/h2*15-16H,5-14H2,1-4H3,(H,20,21);/q;;+2/p-2", "smiles": "[Zn+2].CC(C)CCCCCOP(=S)([S-])OCCCCCC(C)C.CC(C)CCCCCOP(=S)([S-])OCCCCCC(C)C"}, {"compound_id": 3204516, "pref_name": "3-[4-(3,6-DIHYDRO-4-PHENYL-1(2H)-PYRIDYL)BUTYL]-1H-INDOLE MONOHYDROCHLORIDE", "inchikey": "OIGIUJXJIKZROX-UHFFFAOYSA-N", "inchi": "InChI=1/C23H26N2.ClH/c1-2-8-19(9-3-1)20-13-16-25(17-14-20)15-7-6-10-21-18-24-23-12-5-4-11-22(21)23;/h1-5,8-9,11-13,18,24H,6-7,10,14-17H2;1H", "smiles": "Cl.C=1C=CC(=CC1)C2=CCN(CC2)CCCCC3=CNC=4C=CC=CC43"}, {"compound_id": 3224190, "pref_name": "MURICHOLIC ACID", "inchikey": "DKPMWHFRUGMUKF-JDDNAIEOSA-N", "inchi": "InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21?,22?,23-,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3C(O)C(O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3232654, "pref_name": "HFPO HEXAMER ACID FLUORIDE", "inchikey": "VOAMXAGBQIGIEI-UHFFFAOYSA-N", "inchi": 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"CCCCCCCCCCCCCCCCCC(=O)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O"}, {"compound_id": 3249350, "pref_name": "PIGMENT YELLOW 65", "inchikey": "UFORAEIAYCSGCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-14-6-4-5-7-16(14)28-3)21-20-13-9-8-12(27-2)10-15(13)22(25)26/h4-10,17H,1-3H3,(H,19,24)", "smiles": "COc1ccc(N=NC(C(C)=O)C(=O)Nc2ccccc2OC)c(c1)[N+]([O-])=O"}, {"compound_id": 3455561, "pref_name": "N-(2-(BUT-2-ENYLOXY)ETHYL)-2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "LCFJKPQMFCLRLB-SNAWJCMRSA-N", "inchi": "InChI=1S/C18H24ClNO2/c1-4-5-12-22-13-11-20(17(21)14-19)18(15(2)3)16-9-7-6-8-10-16/h4-10H,11-14H2,1-3H3/b5-4+", "smiles": "C\\C=C\\COCCN(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3223562, "pref_name": "\u00df-BROMOCUMENE", "inchikey": "XJWVCWQKZQENDS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11Br/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3", "smiles": "BrCC(C=1C=CC=CC1)C"}, {"compound_id": 3261929, "pref_name": "2-(2-(2-(DODECYLOXY)ETHOXY)ETHOXY)ETHYL DIHYDROGEN PHOSPHATE", "inchikey": "JQAGDVDTMKMJIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-14-23-15-16-24-17-18-25-26(19,20)21/h2-18H2,1H3,(H2,19,20,21)", "smiles": "CCCCCCCCCCCCOCCOCCOCCOP(=O)(O)O"}, {"compound_id": 3213808, "pref_name": "2 (3) - ENDO - HYDROXYEPICAMPHOR", "inchikey": "HJVHHNRJPMNKAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6,8,12H,4-5H2,1-3H3", "smiles": "[H]C12CCC(C)(C(O)C1=O)C2(C)C"}, {"compound_id": 3446729, "pref_name": "5-(1-(4-ETHYLPHENOXY)BUTAN-2-YLOXY)-2-METHYLPYRIDINE", "inchikey": "DJTPRAIXZKUMER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO2/c1-4-15-7-10-17(11-8-15)20-13-16(5-2)21-18-9-6-14(3)19-12-18/h6-12,16H,4-5,13H2,1-3H3", "smiles": "CCC(COc1ccc(CC)cc1)Oc2ccc(C)nc2"}, {"compound_id": 2123139, "pref_name": "BALOXAVIR MARBOXIL", "inchikey": "RZVPBGBYGMDSBG-GGAORHGYSA-N", "inchi": "InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3/t21-,23+/m1/s1", "smiles": "COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O"}, {"compound_id": 3215766, "pref_name": "OLVANIL", "inchikey": "OPZKBPQVWDSATI-ZHACJKMWSA-N", "inchi": "InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h10-11,19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29)/b11-10+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)NCc1ccc(O)c(OC)c1"}, {"compound_id": 2319188, "pref_name": "METHANTHELINE", "inchikey": "GZHFODJQISUKAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1", "smiles": "CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21"}, {"compound_id": 3200004, "pref_name": "4-(5-ETHYL-2,4,6-TRIOXOHEXAHYDROPYRIMIDIN-5-YL)PHENYL HYDROGEN SULFATE", "inchikey": "SBVMQBDFNZJWGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O7S/c1-2-12(9(15)13-11(17)14-10(12)16)7-3-5-8(6-4-7)21-22(18,19)20/h3-6H,2H2,1H3,(H,18,19,20)(H2,13,14,15,16,17)", "smiles": "CCC1(c2ccc(cc2)OS(=O)(=O)O)C(=NC(=O)N=C1O)O"}, {"compound_id": 3235239, "pref_name": "2-PHENYLETHYL 2-METHYLBUTANOATE", "inchikey": "KVKKTLBBYFABAZ-UHFFFAOYNA-N", "inchi": "InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1", "smiles": "CCC(C)C(=O)OCCc1ccccc1"}, {"compound_id": 3457393, "pref_name": "2-CHLORO-6-[3-(2-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "FLJYQCQKUPDJCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN7/c1-11(2)26-10-22-14-16(24-18(19)25-17(14)26)23-13-6-3-5-12(9-13)15-20-7-4-8-21-15/h3-11H,1-2H3,(H,23,24,25)", "smiles": "CC(C)n1cnc2c(Nc3cccc(c3)c4ncccn4)nc(Cl)nc12"}, {"compound_id": 3211797, "pref_name": "BENZENEMETHANOL, .ALPHA.-[(1R)-1-AMINOETHYL]-, (.ALPHA.R)-REL- (EPHEDRINE-NOR)", "inchikey": "DLNKOYKMWOXYQA-APPZFPTMSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m1/s1", "smiles": "C[C@@H](N)[C@H](O)C1=CC=CC=C1"}, {"compound_id": 3433258, "pref_name": "2-ETHOXYETHYL 3-((6-CHLOROPYRIDAZIN-3-YL)METHYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "WQYKHCJAUQQRGA-SQFISAMPSA-N", "inchi": "InChI=1S/C16H21ClN4O3/c1-4-23-7-8-24-16(22)13(9-18)15(11(2)3)19-10-12-5-6-14(17)21-20-12/h5-6,11,19H,4,7-8,10H2,1-3H3/b15-13-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(Cl)nn1)\\C(C)C)\\C#N"}, {"compound_id": 3243641, "pref_name": "5,7-DIHYDRO-5,5,7,7-TETRAMETHYL-3-(3-NITROPHENYL)FURO(3,4-E)-1,2,4-TRIAZINE", "inchikey": "HAPHGZZVMBJCOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N4O3/c1-14(2)11-12(15(3,4)22-14)17-18-13(16-11)9-6-5-7-10(8-9)19(20)21/h5-8H,1-4H3", "smiles": "CC1(C)OC(C)(C)c2c1nnc(n2)c1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3434259, "pref_name": "2-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOL-5-YL)-4-(4-CHLOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "FLBCUCPGZMWJAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15Cl2N3O/c1-3-11-13(17)14(20(2)19-11)15-18-12(8-21-15)9-4-6-10(16)7-5-9/h4-7,12H,3,8H2,1-2H3", "smiles": "CCc1nn(C)c(C2=NC(CO2)c3ccc(Cl)cc3)c1Cl"}, {"compound_id": 3201642, "pref_name": "2,5,8,11,14,17,20-HEPTAOXADOCOSAN-22-OL", "inchikey": "AGWKUHGLWHMYTG-UHFFFAOYSA-N", "smiles": "COCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3197962, "pref_name": "4-(4-METHYL-3-PENTENYL)CYCLOHEX-3-ENE-1-CARBALDEHYDE OXIME", "inchikey": "FVMBBXHSFKHLSN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H21NO/c1-11(2)4-3-5-12-6-8-13(9-7-12)10-14-15/h4,6,10,13,15H,3,5,7-9H2,1-2H3", "smiles": "ON=CC1CC=C(CCC=C(C)C)CC1"}, {"compound_id": 3428826, "pref_name": "N-{4-[3-BUTYL-5-(1-METHOXYCARBONYL-PROPYLSULFANYL)-[1,2,4]TRIAZOL-4-YLMETHYL]-PHENYL}-PHTHALAMIC ACID ", "inchikey": "FUXZSZQXHFUGRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30N4O5S/c1-4-6-11-22-28-29-26(36-21(5-2)25(34)35-3)30(22)16-17-12-14-18(15-13-17)27-23(31)19-9-7-8-10-20(19)24(32)33/h7-10,12-15,21H,4-6,11,16H2,1-3H3,(H,27,31)(H,32,33)", "smiles": "CCCCc1nnc(SC(CC)C(=O)OC)n1Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2"}, {"compound_id": 3230703, "pref_name": "N-((VINYLOXY)CARBONYL)-L-THREONINE", "inchikey": "BIYRYXIBPQJLIG-UHNVWZDZSA-N", "inchi": "InChI=1S/C7H11NO5/c1-3-13-7(12)8-5(4(2)9)6(10)11/h3-5,9H,1H2,2H3,(H,8,12)(H,10,11)/t4-,5+/m1/s1", "smiles": "C[C@@H](O)[C@H](NC(=O)OC=C)C(=O)O"}, {"compound_id": 3223778, "pref_name": "CYTIDINE SULPHATE", "inchikey": "SYPYJHGPUCBHLU-IAIGYFSYSA-N", "inchi": "InChI=1/C9H13N3O5.H2O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;1-5(2,3)4/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);(H2,1,2,3,4)", "smiles": "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O.OS(=O)(=O)O"}, {"compound_id": 3243453, "pref_name": "BUTOXYDIBUTYLCHLOROSTANNANE", "inchikey": "HMNBEAWAEJQTRZ-UHFFFAOYSA-M", "inchi": "InChI=1/C4H9O.2C4H9.ClH.Sn/c1-2-3-4-5;2*1-3-4-2;;/h2-4H2,1H3;2*1,3-4H2,2H3;1H;/q-1;;;;+2/p-1/rC12H27ClOSn/c1-4-7-10-14-15(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3", "smiles": "Cl[Sn](OCCCC)(CCCC)CCCC"}, {"compound_id": 3443720, "pref_name": "5-CHLORO-N'-PHENYLBENZO[D]OXAZOLE-2-CARBOHYDRAZONOYL CYANIDE", "inchikey": "BYHJFXPZWJXSEQ-DEDYPNTBSA-N", "inchi": "InChI=1S/C15H9ClN4O/c16-10-6-7-14-12(8-10)18-15(21-14)13(9-17)20-19-11-4-2-1-3-5-11/h1-8,19H/b20-13+", "smiles": "Clc1ccc2oc(nc2c1)\\C(=N\\Nc3ccccc3)\\C#N"}, {"compound_id": 3253776, "pref_name": "3,4-DICHLOROPHENYLGUANIDINIUM NITRATE", "inchikey": "JERGTFYMPGRDBN-UHFFFAOYSA-O", "inchi": "InChI=1/C7H7Cl2N3.NO3/c8-5-2-1-4(3-6(5)9)12-7(10)11;2-1(3)4/h1-3H,(H4,10,11,12);/q;-1/p+1", "smiles": "O=[N+]([O-])[O-].ClC1=CC=C(C=C1Cl)[NH2+]C(=N)N"}, {"compound_id": 2126592, "pref_name": "ENMD-2076", "inchikey": "BLQYVHBZHAISJM-CMDGGOBGSA-N", "inchi": "InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+", "smiles": "Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1"}, {"compound_id": 3453857, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((2,2,3,3,4,4,4-HEPTAFLUOROBUTOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "BYZAFWRBXQNZFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15F7N4O6S2/c1-31-9-5-10(32-2)25-12(24-9)26-13(28)27-35(29,30)11-8(3-4-34-11)6-33-7-14(17,18)15(19,20)16(21,22)23/h3-5H,6-7H2,1-2H3,(H2,24,25,26,27,28)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCC(F)(F)C(F)(F)C(F)(F)F)n1"}, {"compound_id": 3202723, "pref_name": "4-METHYLFORMAMIDO-3,5-XYLYL METHYLCARBAMATE", "inchikey": "YZLKSROUDATCQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O3/c1-8-5-10(17-12(16)13-3)6-9(2)11(8)14(4)7-15/h5-7H,1-4H3,(H,13,16)", "smiles": "CNC(=O)OC1=CC(C)=C(N(C)C=O)C(C)=C1;CNC(=O)Oc1cc(C)c(N(C)C=O)c(C)c1"}, {"compound_id": 3199905, "pref_name": "(2S)-1-ETHYLPYRROLIDINE-2-CARBALDEHYDE (AMISULPRIDE-MET 1 -127)", "inchikey": "ZTDQNCGEQOQLX-ZETCQYMHSA-N", "inchi": "InChI=1S/C7H13NO/c1-2-8-5-3-4-7(8)6-9/h6-7H,2-5H2,1H3/t7-/m0/s1", "smiles": "CCN1CCCC1C=O"}, {"compound_id": 3458138, "pref_name": "3,3'-(4-(3,4-DIFLUOROBENZYL)-6-(3,4-DIFLUOROPHENETHYL)-5-HYDROXY-2-OXODIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)BIS(N'-HYDROXYBENZIMIDAMIDE)", "inchikey": "JOOIRGLUJVFIDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H34F4N6O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(46)31(17-21-8-11-27(37)29(39)16-21)45(19-23-4-2-6-25(14-23)34(41)43-49)35(47)44(30)18-22-3-1-5-24(13-22)33(40)42-48/h1-8,10-11,13-16,30-32,46,48-49H,9,12,17-19H2,(H2,40,42)(H2,41,43)", "smiles": "N\\C(=N\\O)\\c1cccc(CN2C(CCc3ccc(F)c(F)c3)C(O)C(Cc4ccc(F)c(F)c4)N(Cc5cccc(c5)\\C(=N/O)\\N)C2=O)c1"}, {"compound_id": 2123258, "pref_name": "BUSPIRONE HYDROCHLORIDE", "inchikey": "RICLFGYGYQXUFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N5O2.ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;/h5,8-9H,1-4,6-7,10-17H2;1H", "smiles": "Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1"}, {"compound_id": 3193591, "pref_name": "4-(4-FLUOROPHENYL)-5-[2-(4-PHENYL-1-PIPERAZINYL)ETHYL]-1,3-DIOXOL-2-ONE DIHYDROCHLORIDE", "inchikey": "OTOHQQXGSVLDIS-UHFFFAOYSA-N", "inchi": "InChI=1/C21H21FN2O3.2ClH/c22-17-8-6-16(7-9-17)20-19(26-21(25)27-20)10-11-23-12-14-24(15-13-23)18-4-2-1-3-5-18;;/h1-9H,10-15H2;2*1H", "smiles": "Cl.Cl.O=C1OC(C=2C=CC(F)=CC2)=C(O1)CCN3CCN(C=4C=CC=CC4)CC3"}, {"compound_id": 3221753, "pref_name": "QUINDECAMINE", "inchikey": "GZIJBIYIMDKOSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H38N4/c1-23-21-29(25-15-9-11-17-27(25)33-23)31-19-13-7-5-3-4-6-8-14-20-32-30-22-24(2)34-28-18-12-10-16-26(28)30/h9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3,(H,31,33)(H,32,34)", "smiles": "Cc1cc(NCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1"}, {"compound_id": 3258626, "pref_name": "1H-THIENO[3,4-D]IMIDAZOLE-4-PENTANOIC ACID, HEXAHYDRO-2-OXO-, (3AS,4S,6AR)-, COMPD. WITH N-(2,5-DIOXO-4-IMIDAZOLIDINYL)UREA (1:1)", "inchikey": "YBJHBAHKTGYVGT-ZKWXMUAHSA-N", "inchi": "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1", "smiles": "NC(=O)NC1NC(=O)NC1=O.OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12;NC(=O)NC1NC(=O)NC1=O.OC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23;[H][C@@]1(CCCCC(O)=O)SC[C@]2([H])N=C(O)N[C@]12[H];C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2;OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12"}, {"compound_id": 3447054, "pref_name": "2-METHOXYETHYL 3-((2-CHLOROTHIAZOL-5-YL)METHYLAMINO)-2-CYANOBUT-2-ENOATE", "inchikey": "GKVUNCIBIULJMS-NTMALXAHSA-N", "inchi": "InChI=1S/C12H14ClN3O3S/c1-8(15-6-9-7-16-12(13)20-9)10(5-14)11(17)19-4-3-18-2/h7,15H,3-4,6H2,1-2H3/b10-8-", "smiles": "COCCOC(=O)\\C(=C(\\C)/NCc1cnc(Cl)s1)\\C#N"}, {"compound_id": 3227453, "pref_name": "2-ACETYL-5-METHYLTHIOPHENE", "inchikey": "YOSDTJYMDAEEAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3", "smiles": "CC(=O)c1ccc(C)s1"}, {"compound_id": 3251312, "pref_name": "(Z)-2-(BROMOMETHYL)-4-(4-BROMOPHENOXYMETHYL)-2-(2,4-DICHLOROPHENYL)-1,3-DIOXOLANE", "inchikey": "IRAFXGAHTMFJLR-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14Br2Cl2O3/c18-10-17(15-6-3-12(20)7-16(15)21)23-9-14(24-17)8-22-13-4-1-11(19)2-5-13/h1-7,14H,8-10H2", "smiles": "ClC1=CC=C(C(Cl)=C1)C2(OCC(O2)COC3=CC=C(Br)C=C3)CBr"}, {"compound_id": 3429935, "pref_name": "3-(3,4-DIHYDROXYBENZYLIDENE)-7-PROPOXYCHROMAN-4-ONE ", "inchikey": "PTAPEAOFPYLSSE-MDWZMJQESA-N", "inchi": "InChI=1S/C19H18O5/c1-2-7-23-14-4-5-15-18(10-14)24-11-13(19(15)22)8-12-3-6-16(20)17(21)9-12/h3-6,8-10,20-21H,2,7,11H2,1H3/b13-8+", "smiles": "CCCOc1ccc2C(=O)\\C(=C\\c3ccc(O)c(O)c3)\\COc2c1"}, {"compound_id": 3243550, "pref_name": "IVERMECTIN B1B", "inchikey": "VARHUCVRRNANBD-PVVXTEPVSA-N", "inchi": "InChI=1/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3", "smiles": "CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]3[C@@H](C)\\C=C\\C=C\\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O[C@H]6C[C@@H](C\\C=C\\3/C)O[C@@]7(CC[C@H](C)[C@H](O7)C(C)C)C6)[C@]45O)C)O[C@@H](C)[C@@H]1O"}, {"compound_id": 3458540, "pref_name": "1-(CYCLOHEXYLOXY)-5-ETHYL-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "MJRAXKHVOXMLRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O2S2/c1-2-15-16(21)19-18(23)20(22-13-9-5-3-6-10-13)17(15)24-14-11-7-4-8-12-14/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H,19,21,23)", "smiles": "CCC1=C(Sc2ccccc2)N(OC3CCCCC3)C(=S)NC1=O"}, {"compound_id": 2128505, "pref_name": "TOREMIFENE", "inchikey": "XFCLJVABOIYOMF-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-", "smiles": "CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1"}, {"compound_id": 3242396, "pref_name": "3A,17,21-TRIHYDROXY-5\u00df-PREGNAN-20-ONE", "inchikey": "UPTAPIKFKZGAGM-FAIYVORSSA-N", "inchi": "InChI=1/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3", "smiles": "O=C(CO)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3CCC21C"}, {"compound_id": 3223401, "pref_name": "N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-[(2-HYDROXY-3-PHENOXYPROPYL)AMINO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "QBLLNOJDLUTSGF-UHFFFAOYSA-N", "inchi": "InChI=1/C24H23BrN6O8/c1-14(32)27-19-10-21(26-12-16(33)13-39-17-6-4-3-5-7-17)23(38-2)11-20(19)28-29-24-18(25)8-15(30(34)35)9-22(24)31(36)37/h3-11,16,26,33H,12-13H2,1-2H3,(H,27,32)", "smiles": "O=C(NC=1C=C(NCC(O)COC=2C=CC=CC2)C(OC)=CC1N=NC3=C(Br)C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])C"}, {"compound_id": 3455938, "pref_name": "1-[METHYL(OXIDO){1-[6-(TRIFLUOROMETHYL)PYRIDIN-3-YL]ETHYL}-LAMBDA6-SULFANYLIDENE]UREA", "inchikey": "YLQFVPNHUKREEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12F3N3O2S/c1-6(19(2,18)16-9(14)17)7-3-4-8(15-5-7)10(11,12)13/h3-6H,1-2H3,(H2,14,17)", "smiles": "CC(c1ccc(nc1)C(F)(F)F)S(=O)(=NC(=O)N)C"}, {"compound_id": 3258684, "pref_name": "2-IODOETHYL MYRISTATE", "inchikey": "HTORKFYAKCXIKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)19-15-14-17/h2-15H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)OCCI"}, {"compound_id": 3204438, "pref_name": "1(3H)-ISOBENZOFURANONE, 4,5,6,7-TETRACHLORO-3,3-BIS(2-METHYL-1-OCTYL-1H-INDOL-3-YL)-", "inchikey": "PSGMBHLSJFAHLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H48Cl4N2O2/c1-5-7-9-11-13-19-25-47-27(3)34(29-21-15-17-23-31(29)47)42(36-33(41(49)50-42)37(43)39(45)40(46)38(36)44)35-28(4)48(26-20-14-12-10-8-6-2)32-24-18-16-22-30(32)35/h15-18,21-24H,5-14,19-20,25-26H2,1-4H3", "smiles": "CCCCCCCCn1c(C)c(c2c1cccc2)C1(OC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl)c1c(C)n(CCCCCCCC)c2c1cccc2"}, {"compound_id": 3429690, "pref_name": "(5Z)-5-(4-METHOXY-BENZYLIDENE)-3-(4-METHYL-BENZYL)-THIAZOLIDINE-2,4-DIONE ", "inchikey": "MNUIOKMATAXWBR-BOPFTXTBSA-N", "inchi": "InChI=1S/C19H17NO3S/c1-13-3-5-15(6-4-13)12-20-18(21)17(24-19(20)22)11-14-7-9-16(23-2)10-8-14/h3-11H,12H2,1-2H3/b17-11-", "smiles": "COc1ccc(\\C=C\\2/SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1"}, {"compound_id": 3225917, "pref_name": "PYRIDINE-3,5-DIOL", "inchikey": "DSNXVCDIWGFMOI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5NO2/c7-4-1-5(8)3-6-2-4/h1-3,7-8H", "smiles": "OC1=CN=CC(O)=C1"}, {"compound_id": 3214563, "pref_name": "4-ACETYLPHENYLACETONITRILE", "inchikey": "OGRJRTLLXHAMOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c1-8(12)10-4-2-9(3-5-10)6-7-11/h2-5H,6H2,1H3", "smiles": "CC(=O)c1ccc(CC#N)cc1"}, {"compound_id": 3258958, "pref_name": "3-DODECYLTHIOPROPANE-1,2-DIOL", "inchikey": "QIPYUDGFTOQZHX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15-17H,2-14H2,1H3", "smiles": "OCC(O)CSCCCCCCCCCCCC"}, {"compound_id": 3204999, "pref_name": "A-(4-METHOXYPHENYL)MORPHOLINE-4-ACETONITRILE", "inchikey": "FFBHHRZLHWDGQN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2O2/c1-16-12-4-2-11(3-5-12)13(10-14)15-6-8-17-9-7-15/h2-5,13H,6-9H2,1H3", "smiles": "N#CC(C1=CC=C(OC)C=C1)N2CCOCC2"}, {"compound_id": 3197567, "pref_name": "5-HYDROXY-2,4,6-TRIS(ISOPROPYL)-1,3,2-DIOXAPHOSPHORINANE 5-OXIDE", "inchikey": "UMLZKTBXNZNRFA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25O4P/c1-7(2)10-15-11(8(3)4)17(13,14)12(16-10)9(5)6/h7-12H,1-6H3,(H,13,14)", "smiles": "O=P1(O)C(OC(OC1C(C)C)C(C)C)C(C)C"}, {"compound_id": 3458515, "pref_name": "(2-BROMO-ETHYL)-(6-CHLORO-BENZOTHIAZOL-2-YL)-AMINE", "inchikey": "CQOODGHBYILGGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8BrClN2S/c10-3-4-12-9-13-7-2-1-6(11)5-8(7)14-9/h1-2,5H,3-4H2,(H,12,13)", "smiles": "Clc1ccc2nc(NCCBr)sc2c1"}, {"compound_id": 3215504, "pref_name": "PROPANE, 2,2-DIMETHYL-", "inchikey": "CRSOQBOWXPBRES-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12/c1-5(2,3)4/h1-4H3", "smiles": "CC(C)(C)C"}, {"compound_id": 3453649, "pref_name": "S-SEC-BUTYL O-ETHYL 5-(METHYLSULFONYL)-2-OXOOXAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "KWUFVRIOXLPWPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20NO6PS2/c1-5-8(3)19-18(13,16-6-2)11-7-9(17-10(11)12)20(4,14)15/h8-9H,5-7H2,1-4H3", "smiles": "CCOP(=O)(SC(C)CC)N1CC(OC1=O)S(=O)(=O)C"}, {"compound_id": 3212374, "pref_name": "3-METHYLFURAN", "inchikey": "KJRRQXYWFQKJIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3", "smiles": "Cc1cocc1"}, {"compound_id": 3223983, "pref_name": "2-METHYLPROPYL ISOCYANIDE", "inchikey": "SSWVVEYZXQCZNK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9N/c1-5(2)4-6-3/h5H,4H2,1-2H3", "smiles": "[C-]#[N+]CC(C)C"}, {"compound_id": 3445479, "pref_name": "DIPLOCELINE", "inchikey": "MOOPNKBUQLUWAB-CPSFFCFKSA-N", "inchi": "InChI=1S/C22H29N2O3/c1-4-14-12-24(2)10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-25)22(26)27-3/h4-8,17-18,20,23,25H,9-13H2,1-3H3/q+1/b14-4-", "smiles": "COC(=O)C(CO)C1CC2c3[nH]c4ccccc4c3CC[N+]2(C)C/C/1=C/C"}, {"compound_id": 3446305, "pref_name": "(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(1-(FURAN-2-YL)-3-P-TOLYLUREIDO)-3-METHYLBUTANAMIDE", "inchikey": "NHDLQHGFVZJUDU-BYJJWLQTSA-N", "inchi": "InChI=1S/C34H42N4O8/c1-20(2)27(38(26-12-9-17-42-26)33(41)36-23-15-13-21(3)14-16-23)31(40)37-24(18-25(35)39)28-29(43-19-22-10-7-6-8-11-22)30-32(44-28)46-34(4,5)45-30/h6-17,20,24,27-30,32H,18-19H2,1-5H3,(H2,35,39)(H,36,41)(H,37,40)/t24-,27-,28-,29+,30-,32-/m0/s1", "smiles": "CC(C)[C@H](N(C(=O)Nc1ccc(C)cc1)c2occc2)C(=O)N[C@@H](CC(=O)N)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5"}, {"compound_id": 3205210, "pref_name": "(4E,8Z)-DODECA-4,8-DIENEDIAL", "inchikey": "CIGZZLYQLQLUQO-CIIODKQPSA-N", "inchi": "InChI=1/C12H18O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h3-6,11-12H,1-2,7-10H2", "smiles": "O=CCCC=CCCC=CCCC=O"}, {"compound_id": 3245528, "pref_name": "4,6-DIMETHYL-2-HEPTANONE", "inchikey": "YXFDTUKUWNQPFV-MRVPVSSYSA-N", "inchi": "InChI=1S/C9H18O/c1-7(2)5-8(3)6-9(4)10/h7-8H,5-6H2,1-4H3/t8-/m1/s1", "smiles": "CC(C)CC(C)CC(=O)C"}, {"compound_id": 3443091, "pref_name": "2,4-BIS[(4-METHYLENE-5-OXO-2-(4-PHENYLPHENYL)TETRAHYDROFURAN-2-YL)METHYL]-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "HDPVQWVKODQOIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H31N3O6/c1-26-21-38(47-35(26)44,32-17-13-30(14-18-32)28-9-5-3-6-10-28)24-41-34(43)23-40-42(37(41)46)25-39(22-27(2)36(45)48-39)33-19-15-31(16-20-33)29-11-7-4-8-12-29/h3-20,23H,1-2,21-22,24-25H2", "smiles": "C=C1CC(CN2N=CC(=O)N(CC3(CC(=C)C(=O)O3)c4ccc(cc4)c5ccccc5)C2=O)(OC1=O)c6ccc(cc6)c7ccccc7"}, {"compound_id": 3222113, "pref_name": "2-[CHLORO(4-METHYLPHENYL)METHYLENE]BUTYRALDEHYDE", "inchikey": "DDMFRVOYWCFQAL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13ClO/c1-3-10(8-14)12(13)11-6-4-9(2)5-7-11/h4-8H,3H2,1-2H3", "smiles": "O=CC(=C(Cl)C1=CC=C(C=C1)C)CC"}, {"compound_id": 3456085, "pref_name": "(E)-2-(2-(3-HYDROXYPHENOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "XKEYKHSHCXQXQU-OBGWFSINSA-N", "inchi": "InChI=1S/C16H16N2O4/c1-17-16(20)15(18-21-2)13-8-3-4-9-14(13)22-12-7-5-6-11(19)10-12/h3-10,19H,1-2H3,(H,17,20)/b18-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2cccc(O)c2"}, {"compound_id": 2127947, "pref_name": "PTEROSTILBENE", "inchikey": "VLEUZFDZJKSGMX-ONEGZZNKSA-N", "inchi": "InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+", "smiles": "COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1"}, {"compound_id": 3246135, "pref_name": "1,2-DICHLORO-1,2,2-TRIFLUOROETHYL HEPTAFLUOROPROPYL ETHER", "inchikey": "RDUGZRZKLLEFFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5Cl2F10O/c6-2(10,11)3(7,12)18-5(16,17)1(8,9)4(13,14)15", "smiles": "FC(F)(F)C(F)(F)C(F)(F)OC(F)(Cl)C(F)(F)Cl"}, {"compound_id": 3459322, "pref_name": "N-METHYL-N-PHENETHYL-2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-5-YL)ETHANAMINE TRIHYDROBROMIDE", "inchikey": "HJKQYXNFQOYPNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32N4S.3BrH/c1-3-11-24-14-16-25(17-15-24)21-22-18-20(26-21)10-13-23(2)12-9-19-7-5-4-6-8-19;;;/h4-8,18H,3,9-17H2,1-2H3;3*1H", "smiles": "Br.Br.Br.CCCN1CCN(CC1)c2ncc(CCN(C)CCc3ccccc3)s2"}, {"compound_id": 3457441, "pref_name": "(E)-5-(1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-PHENYLALLYLIDENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "YGGUILYVXUWAAW-ZHACJKMWSA-N", "inchi": "InChI=1S/C20H14N4O3/c25-18-16(19(26)24-20(27)23-18)13(11-10-12-6-2-1-3-7-12)17-21-14-8-4-5-9-15(14)22-17/h1-11H,(H,21,22)(H2,23,24,25,26,27)/b11-10+", "smiles": "O=C1NC(=O)C(=C(\\C=C\\c2ccccc2)c3nc4ccccc4[nH]3)C(=O)N1"}, {"compound_id": 3452097, "pref_name": "1,3-BIS(2-(PYRROLIDIN-1-YL)-6-P-TOLYLPYRIMIDIN-4-YL)BENZENE", "inchikey": "SHSJNXDGPQGAFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H36N6/c1-25-10-14-27(15-11-25)31-23-33(39-35(37-31)41-18-3-4-19-41)29-8-7-9-30(22-29)34-24-32(28-16-12-26(2)13-17-28)38-36(40-34)42-20-5-6-21-42/h7-17,22-24H,3-6,18-21H2,1-2H3", "smiles": "Cc1ccc(cc1)c2cc(nc(n2)N3CCCC3)c4cccc(c4)c5cc(nc(n5)N6CCCC6)c7ccc(C)cc7"}, {"compound_id": 3442906, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-METHOXY-4,1-PHENYLENE)BIS(2-(6-METHOXYBENZO[D]THIAZOL-2-YLAMINO)ACETATE)", "inchikey": "FNVJHNALAZYLRT-NXZHAISVSA-N", "inchi": "InChI=1S/C41H36N4O10S2/c1-50-28-11-13-30-36(20-28)56-40(44-30)42-22-38(48)54-32-15-7-24(17-34(32)52-3)5-9-26(46)19-27(47)10-6-25-8-16-33(35(18-25)53-4)55-39(49)23-43-41-45-31-14-12-29(51-2)21-37(31)57-41/h5-18,20-21H,19,22-23H2,1-4H3,(H,42,44)(H,43,45)/b9-5+,10-6+", "smiles": "COc1ccc2nc(NCC(=O)Oc3ccc(\\C=C\\C(=O)CC(=O)\\C=C\\c4ccc(OC(=O)CNc5nc6ccc(OC)cc6s5)c(OC)c4)cc3OC)sc2c1"}, {"compound_id": 3432578, "pref_name": "PIRIMIPHOS METHYL", "inchikey": "QHOQHJPRIBSPCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3", "smiles": "CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1"}, {"compound_id": 3217892, "pref_name": "ETHENOADENINE", "inchikey": "OGVOXGPIHFKUGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)", "smiles": "c1cn2cnc3nc[nH]c3c2n1"}, {"compound_id": 3205344, "pref_name": "5-BROMO-6-METHYLURACIL", "inchikey": "HEAXNUZNYDEXFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5BrN2O2/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10)", "smiles": "Cc1c(Br)c(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3439934, "pref_name": "N,N-DIETHYLSTEARAMIDE", "inchikey": "QPDIFNAJIOOAQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(5-2)6-3/h4-21H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(CC)CC"}, {"compound_id": 3243561, "pref_name": "3-AZASPIRO(5,5)UNDECAN-2,4-DIONE", "inchikey": "FNIPRNMPSXNBDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c12-8-6-10(7-9(13)11-8)4-2-1-3-5-10/h1-7H2,(H,11,12,13)", "smiles": "O=C1CC2(CCCCC2)CC(=O)N1"}, {"compound_id": 3207602, "pref_name": "TRANS-4'-ETHYL-(1,1'-BICYCLOHEXYL)-4-CARBOXYLIC ACID", "inchikey": "OQIHEFMTIUJJET-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h11-14H,2-10H2,1H3,(H,16,17)/t11-,12+,13-,14+", "smiles": "O=C(O)C1CCC(CC1)C2CCC(CC2)CC"}, {"compound_id": 3443783, "pref_name": "6-CHLORO-1-HEXANOL", "inchikey": "JNTPTNNCGDAGEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13ClO/c7-5-3-1-2-4-6-8/h8H,1-6H2", "smiles": "OCCCCCCCl"}, {"compound_id": 3259299, "pref_name": "4H-1-BENZOPYRAN-4-ONE, 3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-8-METHOXY-", "inchikey": "AZFYHRHUTXBGJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3", "smiles": "COC1=C(O)C=C(O)C2=C1OC(=C(O)C2=O)C1=CC=C(O)C=C1"}, {"compound_id": 3260705, "pref_name": "2,3-DIHYDRO-5-METHOXY-1,4-BENZODIOXIN", "inchikey": "DLMVOXMRGJFYOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-10-7-3-2-4-8-9(7)12-6-5-11-8/h2-4H,5-6H2,1H3", "smiles": "COc1cccc2c1OCCO2"}, {"compound_id": 3433745, "pref_name": "5-(TRIFLUOROMETHYL)INDOLINE-2,3-DIONE", "inchikey": "WODYULWWVAMDCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4F3NO2/c10-9(11,12)4-1-2-6-5(3-4)7(14)8(15)13-6/h1-3H,(H,13,14,15)", "smiles": "FC(F)(F)c1ccc2NC(=O)C(=O)c2c1"}, {"compound_id": 3223937, "pref_name": "METHYLCYCLOHEXYL DOCOSANOATE", "inchikey": "IJGOBCWYJXFHKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28(30)31-29(2)26-23-21-24-27-29/h3-27H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OC1(C)CCCCC1"}, {"compound_id": 3440407, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(2-CHLORO-6-FLUOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "PKBSHMZXSCNEKW-DHUMLWCZSA-N", "inchi": "InChI=1S/C27H22ClFO5/c1-32-17-23(27(31)33-2)21-7-4-3-6-19(21)16-34-20-12-10-18(11-13-20)26(30)15-14-22-24(28)8-5-9-25(22)29/h3-15,17H,16H2,1-2H3/b15-14+,23-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3c(F)cccc3Cl"}, {"compound_id": 3446146, "pref_name": "N1-[(2-OXO-1,2-DIHYDROQUINOXALIN-3-YL)METHYLCARBONYL]-N4-PHENYL-THIOSEMICARBAZIDE", "inchikey": "WRGPIMOEFMUABJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N5O2S/c23-15(21-22-17(25)18-11-6-2-1-3-7-11)10-14-16(24)20-13-9-5-4-8-12(13)19-14/h1-9H,10H2,(H,20,24)(H,21,23)(H2,18,22,25)", "smiles": "O=C(CC1=Nc2ccccc2NC1=O)NNC(=S)Nc3ccccc3"}, {"compound_id": 3222289, "pref_name": "3,3',5,5'-TETRAHYDRO(1,1'-BIPHENYL)-2,2'-DIOL", "inchikey": "LJGKEHHBUDLIBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6N4O10/c17-11-7(1-5(13(19)20)3-9(11)15(23)24)8-2-6(14(21)22)4-10(12(8)18)16(25)26/h1-4,17-18H", "smiles": "Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3225383, "pref_name": "12-HYDROXYOCTADECANOIC ACID", "inchikey": "ULQISTXYYBZJSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)", "smiles": "CCCCCCC(O)CCCCCCCCCCC(O)=O"}, {"compound_id": 2324883, "pref_name": "GOVORESTAT", "inchikey": "ORQGHAJIWGGFJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)", "smiles": "O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12"}, {"compound_id": 3261179, "pref_name": "4-METHYLPYRIDAZINE-3,6-DIOL", "inchikey": "QAVYOWFNXMHVEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)", "smiles": "Cc1cc(=O)[nH][nH]c1=O"}, {"compound_id": 3440702, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(4-FLUOROPHENYL)THIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "BZZWBSJXDGXZCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12ClF2N3S/c1-25-19(23-18(24-25)17-13(20)3-2-4-14(17)22)16-10-9-15(26-16)11-5-7-12(21)8-6-11/h2-10H,1H3", "smiles": "Cn1nc(nc1c2ccc(s2)c3ccc(F)cc3)c4c(F)cccc4Cl"}, {"compound_id": 3245068, "pref_name": "DIPROPYL HYDROGEN PHOSPHATE", "inchikey": "QVKQJEWZVQFGIY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3,(H,7,8)", "smiles": "O=P(O)(OCCC)OCCC"}, {"compound_id": 3445775, "pref_name": "(2-METHOXYPHENYL)(4-METHYL-2-THIOXO-3-O-TOLYL-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)METHANONE", "inchikey": "XMHRPZYPDKVFAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2S/c1-13-8-4-6-10-16(13)21-14(2)12-20(19(21)24)18(22)15-9-5-7-11-17(15)23-3/h4-12H,1-3H3", "smiles": "COc1ccccc1C(=O)N2C=C(C)N(C2=S)c3ccccc3C"}, {"compound_id": 3429248, "pref_name": "(S)-2-((S)-2-ACETYLAMINO-3-PHENYL-PROPIONYLAMINO)-3-[4-((R)-1,1,3-TRIOXO-1LAMBDA*6*-ISOTHIAZOLIDIN-5-YL)-PHENYL]-PROPIONAMIDE", "inchikey": "UILYPHAKDBTKQV-SLFFLAALSA-N", "inchi": "InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20+/m0/s1", "smiles": "CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)[C@H]3CC(=O)NS3(=O)=O)C(=O)N"}, {"compound_id": 3428082, "pref_name": "2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)-3-(6-(3-NITROPHENYL)PYRIDIN-3-YL)PROPANOIC ACID ", "inchikey": "DFANEMLYPRPYOX-LBAQZLPGSA-N", "inchi": "InChI=1S/C25H30N4O6S/c1-15(2)21(36)22(30)28-25(10-3-4-11-25)24(33)27-20(23(31)32)12-16-8-9-19(26-14-16)17-6-5-7-18(13-17)29(34)35/h5-9,13-15,20-21,36H,3-4,10-12H2,1-2H3,(H,27,33)(H,28,30)(H,31,32)/t20?,21-/m0/s1", "smiles": "CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(nc2)c3cccc(c3)[N+](=O)[O-])C(=O)O"}, {"compound_id": 3453933, "pref_name": "(4-TERT-BUTYLPHENYL)(2,6-DIMETHYL-4-(P-TOLYLAMINO)-3,4-DIHYDROQUINOLIN-1(2H)-YL)METHANONE", "inchikey": "BKIDQCYOOHRQDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34N2O/c1-19-7-14-24(15-8-19)30-26-18-21(3)31(27-16-9-20(2)17-25(26)27)28(32)22-10-12-23(13-11-22)29(4,5)6/h7-17,21,26,30H,18H2,1-6H3", "smiles": "CC1CC(Nc2ccc(C)cc2)c3cc(C)ccc3N1C(=O)c4ccc(cc4)C(C)(C)C"}, {"compound_id": 3427320, "pref_name": "2-(5-TERT-BUTYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE ", "inchikey": "VKCFNCRURJILTH-VGOFMYFVSA-N", "inchi": "InChI=1S/C11H16N4O3/c1-11(2,3)8-5-9(15-18-8)13-10(16)7(6-12)14-17-4/h8H,5H2,1-4H3,(H,13,15,16)/b14-7+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(C1)C(C)(C)C"}, {"compound_id": 3192875, "pref_name": "GLYCEROL TRIISOPALMITATE", "inchikey": "FUTGDWNFCMWSJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H98O6/c1-45(2)37-31-25-19-13-7-10-16-22-28-34-40-49(52)55-43-48(57-51(54)42-36-30-24-18-12-9-15-21-27-33-39-47(5)6)44-56-50(53)41-35-29-23-17-11-8-14-20-26-32-38-46(3)4/h45-48H,7-44H2,1-6H3", "smiles": "CC(C)CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C"}, {"compound_id": 3211903, "pref_name": "DIISODECYL DECANEDIOATE", "inchikey": "OAXZVLMNNOOMGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H58O4/c1-27(2)21-15-9-7-13-19-25-33-29(31)23-17-11-5-6-12-18-24-30(32)34-26-20-14-8-10-16-22-28(3)4/h27-28H,5-26H2,1-4H3", "smiles": "CC(C)CCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC(C)C"}, {"compound_id": 3214143, "pref_name": "2-[4-(DIETHYLAMINO)-2-HYDROXYBENZOYL]BENZOIC ACID", "inchikey": "FQNKTJPBXAZUGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)", "smiles": "CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1"}, {"compound_id": 3439754, "pref_name": "4-(2-HYDROXYPHENYL)-6-(2-METHOXYPHENYL)PYRIMIDIN-2(1H)-ONE", "inchikey": "VWGLCSRXBMZTNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O3/c1-22-16-9-5-3-7-12(16)14-10-13(18-17(21)19-14)11-6-2-4-8-15(11)20/h2-10,20H,1H3,(H,18,19,21)", "smiles": "COc1ccccc1C2=CC(=NC(=O)N2)c3ccccc3O"}, {"compound_id": 3223812, "pref_name": "20-ETHYL-3,8,13,15-TETRAHYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITAN-14-YL BENZOATE (BENZOYLACONINE)", "inchikey": "DHJXZSFKLJCHLH-WLZNIJCGSA-N", "inchi": "InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17?,18-,19+,20-,21?,22?,23?,24-,25+,26-,27+,29+,30?,31+,32-/m1/s1", "smiles": "CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC"}, {"compound_id": 3194472, "pref_name": "ALISKIREN HYDROCHLORIDE", "inchikey": "BSJUIBZAXCXFMZ-NATPOTRJSA-N", "inchi": "InChI=1S/C30H53N3O6.ClH/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1H/t22-,23-,24-,25-;/m0./s1", "smiles": "Cl.COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1"}, {"compound_id": 2128310, "pref_name": "SURUFATINIB", "inchikey": "TTZSNFLLYPYKIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)", "smiles": "Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1"}, {"compound_id": 3240082, "pref_name": "DL-GLUTAMIC ACID, SODIUM SALT", "inchikey": "LPUQAYUQRXPFSQ-DFWYDOINSA-M", "inchi": "InChI=1/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1", "smiles": "[Na+].N[C@@H](CCC(=O)O)C(=O)[O-]"}, {"compound_id": 3235112, "pref_name": "SULMARIN", "inchikey": "SZNQDPUZKFSCNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O10S2/c1-5-2-10(11)18-7-4-9(20-22(15,16)17)8(3-6(5)7)19-21(12,13)14/h2-4H,1H3,(H,12,13,14)(H,15,16,17)", "smiles": "Cc1cc(=O)oc2c1cc(OS(=O)(=O)O)c(OS(=O)(=O)O)c2"}, {"compound_id": 3456973, "pref_name": "4-(DIFLUOROMETHYL)-1-(2,4-DIFLUOROPHENYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "XDDMMRMJSCGXBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7F4N3O/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2ccc(F)cc2F"}, {"compound_id": 3234385, "pref_name": "SODIUM 3-[[4-[(O-TOLYL)AMINO]-5-SULPHO-1-NAPHTHYL]AZO]-2,1-BENZISOTHIAZOLE-5-SULPHONATE", "inchikey": "BZHRKWHVBZJEJG-UHFFFAOYSA-M", "inchi": "InChI=1/C24H18N4O6S3.Na/c1-14-5-2-3-7-18(14)25-21-12-11-19(16-6-4-8-22(23(16)21)37(32,33)34)26-27-24-17-13-15(36(29,30)31)9-10-20(17)28-35-24;/h2-13,25H,1H3,(H,29,30,31)(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC2=NSC(N=NC=3C=CC(NC=4C=CC=CC4C)=C5C3C=CC=C5S(=O)(=O)O)=C2C1"}, {"compound_id": 3248953, "pref_name": "M-(TRIFLUOROMETHYL)PHENETHYLAMINE", "inchikey": "BPVYCXMGJPKOTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4-5,13H2", "smiles": "FC(F)(F)C=1C=CC=C(C1)CCN"}, {"compound_id": 3256414, "pref_name": "ETHYL PYRIDINE-4-ACETATE", "inchikey": "QVLJLWHOILVHJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-3-5-10-6-4-8/h3-6H,2,7H2,1H3", "smiles": "CCOC(=O)Cc1ccncc1"}, {"compound_id": 3428885, "pref_name": "2-ISOPROPYL-5-(4-(METHYLSULFONYL)PHENYL)-6-PHENYLTHIAZOLO[3,2-B][1,2,4]TRIAZOLE ", "inchikey": "UTRQPUXKRUOGHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O2S2/c1-13(2)19-21-20-23(22-19)17(14-7-5-4-6-8-14)18(26-20)15-9-11-16(12-10-15)27(3,24)25/h4-13H,1-3H3", "smiles": "CC(C)c1nc2sc(c3ccc(cc3)S(=O)(=O)C)c(c4ccccc4)n2n1"}, {"compound_id": 3221761, "pref_name": "1-(CHLOROMETHYL)-2,8,9-TRIOXA-5-AZA-1-SILABICYCLO[3.3.3]UNDECANE", "inchikey": "METVSRFIOHSNJX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14ClNO3Si/c8-7-13-10-4-1-9(2-5-11-13)3-6-12-13/h1-7H2", "smiles": "ClC[Si]12OCCN(CCO1)CCO2"}, {"compound_id": 3205662, "pref_name": "TERT-DECANOIC ACID, ETHENYL ESTER, POLYMER WITH BUTYL 2-PROPENOATE AND ETHENYL ACETATE", "inchikey": "GADGVXXJJXQRSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-4-14-12(13)10-8-6-5-7-9-11(2)3/h4,11H,1,5-10H2,2-3H3", "smiles": "CCCCOC(=O)C=C.CC(C)CCCCCCC(=O)OC=C.CC(=O)OC=C"}, {"compound_id": 2127969, "pref_name": "QUERCETIN", "inchikey": "REFJWTPEDVJJIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H", "smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12"}, {"compound_id": 3434248, "pref_name": "2-(3,4-DIFLUOROPHENYL)-5-(ETHYLSULFONYL)-1,3,4-OXADIAZOLE", "inchikey": "BZBOPNWJNJYLQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8F2N2O3S/c1-2-18(15,16)10-14-13-9(17-10)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3", "smiles": "CCS(=O)(=O)c1oc(nn1)c2ccc(F)c(F)c2"}, {"compound_id": 3239298, "pref_name": "2-(2-AMINOETHOXY)PYRIDINE", "inchikey": "TUVONOFKFDJHBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O/c8-4-6-10-7-3-1-2-5-9-7/h1-3,5H,4,6,8H2", "smiles": "NCCOc1ccccn1"}, {"compound_id": 3212267, "pref_name": "SORBITAN, DI-(9Z)-9-OCTADECENOATE", "inchikey": "TTZKGYULRVDFJJ-GIVMLJSASA-N", "inchi": "InChI=1/C42H76O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)47-36-38(42-41(46)37(43)35-48-42)49-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-43,46H,3-16,21-36H2,1-2H3", "smiles": "O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C1OCC(O)C1O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3220223, "pref_name": "DL-3-(2-THIENYL)-\u00df-ALANINE", "inchikey": "GYAYLYLPTPXESE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO2S/c8-5(4-7(9)10)6-2-1-3-11-6/h1-3,5H,4,8H2,(H,9,10)", "smiles": "O=C(O)CC(N)C=1SC=CC1"}, {"compound_id": 3227309, "pref_name": "1-ETHYL-3-METHYLBUTYL ISOBUTYRATE", "inchikey": "OZEZRQVRKNAKRH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-6-10(7-8(2)3)13-11(12)9(4)5/h8-10H,6-7H2,1-5H3", "smiles": "O=C(OC(CC)CC(C)C)C(C)C"}, {"compound_id": 3233735, "pref_name": "1,1,2,2,3,3,4,4,5,5,6,6,7,7-TETRADECAFLUOROHEPTAN-1-OL", "inchikey": "LTXPBIMCWINHOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2F14O/c8-1(9)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)22/h1,22H", "smiles": "OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3445119, "pref_name": "2-(5-METHYL-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL2,5-DIFLUOROBENZOATE", "inchikey": "JYLMFPXHLVYJOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F2NO4/c1-10-2-4-12-13(8-10)17(23)21(16(12)22)6-7-25-18(24)14-9-11(19)3-5-15(14)20/h2-5,8-9H,6-7H2,1H3", "smiles": "Cc1ccc2C(=O)N(CCOC(=O)c3cc(F)ccc3F)C(=O)c2c1"}, {"compound_id": 3238100, "pref_name": "5-METHOXY-M-XYLENE-4,ALPHA,ALPHA'-TRIOL", "inchikey": "NXEJUFMLUUNXKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O4/c1-13-8-3-6(4-10)2-7(5-11)9(8)12/h2-3,10-12H,4-5H2,1H3", "smiles": "COc1cc(CO)cc(CO)c1O"}, {"compound_id": 3232897, "pref_name": "SERRICORNIN", "inchikey": "YEKDTNYNLCQHPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-5-10(12)8(3)7-9(4)11(13)6-2/h8-10,12H,5-7H2,1-4H3", "smiles": "CCC(O)C(C)CC(C)C(=O)CC"}, {"compound_id": 3225669, "pref_name": "2,2,3,3-TETRAFLUORO-1,1-DIMETHYLPROPYL METHACRYLATE", "inchikey": "SXLLWDJFRZODKV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12F4O2/c1-5(2)6(14)15-8(3,4)9(12,13)7(10)11/h7H,1H2,2-4H3", "smiles": "O=C(OC(C)(C)C(F)(F)C(F)F)C(=C)C"}, {"compound_id": 3445351, "pref_name": "3-BENZYL-2-BUTYL-5-CHLORO-3H-IMIDAZOLE-4-CARBALDEHYDE", "inchikey": "YAEBEAMNQJFGAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN2O/c1-2-3-9-14-17-15(16)13(11-19)18(14)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3", "smiles": "CCCCc1nc(Cl)c(C=O)n1Cc2ccccc2"}, {"compound_id": 3449425, "pref_name": "N-ETHYL-N-METHYL-4-(4-PHENOXYPHENOXY)BUTAN-1-AMINE", "inchikey": "JAADMLQMILBDLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO2/c1-3-20(2)15-7-8-16-21-17-11-13-19(14-12-17)22-18-9-5-4-6-10-18/h4-6,9-14H,3,7-8,15-16H2,1-2H3", "smiles": "CCN(C)CCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3248666, "pref_name": "[5-[[4-(4-CHLOROPHENOXY)PHENYL]AZO]-3-CYANO-6-HYDROXY-4-METHYL-2-OXO-(2H)-PYRIDINE-1-PROPYL](TRIMETHYL)AMMONIUM CHLORIDE", "inchikey": "DDKOJWVSDAWRSA-QVIHXGFCSA-N", "inchi": "InChI=1S/C25H27Cl2N5O3/c1-17-22(16-28)24(33)31(14-5-15-32(2,3,4)27)25(34)23(17)30-29-19-8-12-21(13-9-19)35-20-10-6-18(26)7-11-20/h6-13,23H,5,14-15H2,1-4H3/b30-29+", "smiles": "[Cl-]|[N+](C)(C)(C)CCCN1C(=O)/C(=N/Nc2ccc(Oc3ccc(Cl)cc3)cc2)C(=C(C#N)C1=O)C"}, {"compound_id": 3243565, "pref_name": "DICHLORO(3-CHLORO-2-METHYLPROPYL)METHYLSILANE", "inchikey": "JEISLJAYCUUJDU-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11Cl3Si/c1-5(3-6)4-9(2,7)8/h5H,3-4H2,1-2H3", "smiles": "ClCC(C)C[Si](Cl)(Cl)C"}, {"compound_id": 3217305, "pref_name": "3-(AMINOCARBONYL)-1-(3-SULPHONATOPROPYL)PYRIDINIUM", "inchikey": "XIBSUARVKSGYPL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2O4S/c10-9(12)8-3-1-4-11(7-8)5-2-6-16(13,14)15/h1,3-4,7H,2,5-6H2,(H2-,10,12,13,14,15)", "smiles": "O=C(N)C1=CC=C[N+](=C1)CCCS(=O)(=O)[O-]"}, {"compound_id": 3194589, "pref_name": "N-BENZYLOXYCARBONYL-L-GLUTAMIC ACID", "inchikey": "PVFCXMDXBIEMQG-JTQLQIEISA-N", "inchi": "InChI=1/C13H15NO6/c15-11(16)7-6-10(12(17)18)14-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,15,16)(H,17,18)", "smiles": "O=C(O)CCC(NC(=O)OCC=1C=CC=CC1)C(=O)O"}, {"compound_id": 3454930, "pref_name": "(E)-2-(2-((3,4-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "GYOZOMFCUORGGY-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H22N2O3/c1-13-9-10-16(11-14(13)2)24-12-15-7-5-6-8-17(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(C)c(C)c2"}, {"compound_id": 3237221, "pref_name": "2-METHOXY-1-NITRONAPHTHALENE", "inchikey": "XDNSKIDXVJNJFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO3/c1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-7H,1H3", "smiles": "COc1c(c2ccccc2cc1)[N+](=O)[O-]"}, {"compound_id": 3211501, "pref_name": "3-METHYL-6-(1-METHYLETHYLIDENE)CYCLOHEX-2-EN-1-ONE", "inchikey": "HKZQJZIFODOLFR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3", "smiles": "O=C1C=C(C)CCC1=C(C)C"}, {"compound_id": 3220089, "pref_name": "TETRAFLUOROSUCCINIC ACID", "inchikey": "YUDUFRYTKFGQCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2F4O4/c5-3(6,1(9)10)4(7,8)2(11)12/h(H,9,10)(H,11,12)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(O)=O"}, {"compound_id": 3213518, "pref_name": "BIS[3-(TRIMETHOXYSILYL)PROPYL] MALEATE", "inchikey": "GPWPWELMLCKXRP-KTKRTIGZSA-N", "inchi": "InChI=1/C16H32O10Si2/c1-19-27(20-2,21-3)13-7-11-25-15(17)9-10-16(18)26-12-8-14-28(22-4,23-5)24-6/h9-10H,7-8,11-14H2,1-6H3", "smiles": "O=C(OCCC[Si](OC)(OC)OC)C=CC(=O)OCCC[Si](OC)(OC)OC"}, {"compound_id": 3458717, "pref_name": "N-CYCLOHEXYL-5,7-DIMETHOXY-2-PHENYLQUINOLINE-4-AMINE", "inchikey": "YPHABYOXTFGEGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N2O2/c1-26-18-13-20-23(22(14-18)27-2)21(24-17-11-7-4-8-12-17)15-19(25-20)16-9-5-3-6-10-16/h3,5-6,9-10,13-15,17H,4,7-8,11-12H2,1-2H3,(H,24,25)", "smiles": "COc1cc(OC)c2c(NC3CCCCC3)cc(nc2c1)c4ccccc4"}, {"compound_id": 3220022, "pref_name": "2,6,8-TRICHLOROPURINE", "inchikey": "XPTCECRKQRKFLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5HCl3N4/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H,9,10,11,12)", "smiles": "Clc1nc2c([nH]1)c(Cl)nc(Cl)n2"}, {"compound_id": 3243439, "pref_name": "2-PROPENOIC ACID,2-METHYL-, METHYL ESTER, POLYMER WITH 2-ETHYLHEXYL 2-PROPENOATE", "inchikey": "ULMABCGICJXLKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2.C5H8O2/c1-4-6-7-10(5-2)8-9(3)11(12)13;1-4(2)5(6)7-3/h10H,3-8H2,1-2H3,(H,12,13);1H2,2-3H3", "smiles": "COC(=O)C(C)=C.CCCCC(CC)CC(=C)C(O)=O"}, {"compound_id": 3216355, "pref_name": "2-(TRIFLUOROMETHYL)BENZOPHENONE", "inchikey": "JXIWJBWMQXDALU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9F3O/c15-14(16,17)12-9-5-4-8-11(12)13(18)10-6-2-1-3-7-10/h1-9H", "smiles": "O=C(C=1C=CC=CC1)C=2C=CC=CC2C(F)(F)F"}, {"compound_id": 3259728, "pref_name": "[3R-(3A,3A\u00df,7\u00df,8AA)]-2,3,4,7,8,8A-HEXAHYDRO-3,8,8-TRIMETHYL-1H-3A,7-METHANOAZULENE-6-METHANOL", "inchikey": "FUZABTYGEVJEPT-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h6,10,12-13,16H,4-5,7-9H2,1-3H3", "smiles": "OCC1=CCC23CC1C(C)(C)C3CCC2C"}, {"compound_id": 3445219, "pref_name": "METHYL 12-(2-AMINOETHYL)-AMINO-13-NITRO-7-OXO DEHYDRODEISOPROPYLABIETATE", "inchikey": "LENJHTDFGZJYCE-MISYRCLQSA-N", "inchi": "InChI=1S/C20H27N3O5/c1-19-5-4-6-20(2,18(25)28-3)17(19)11-16(24)12-9-15(23(26)27)14(10-13(12)19)22-8-7-21/h9-10,17,22H,4-8,11,21H2,1-3H3/t17-,19-,20-/m1/s1", "smiles": "COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC(=O)c3cc(c(NCCN)cc23)[N+](=O)[O-]"}, {"compound_id": 3262265, "pref_name": "2-METHYLQUINOXALINE 1,4-DIOXIDE", "inchikey": "PZUHHXFIMAEXGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3/q+2", "smiles": "Cc1c[n+](=O)c2ccccc2[n+]1=O"}, {"compound_id": 3248434, "pref_name": "C.I. PIGMENT YELLOW 12", "inchikey": "GNCOVOVCHIHPHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H26Cl2N6O4/c1-19(41)29(31(43)35-23-9-5-3-6-10-23)39-37-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)38-40-30(20(2)42)32(44)36-24-11-7-4-8-12-24/h3-18,29-30H,1-2H3,(H,35,43)(H,36,44)", "smiles": "CC(=O)C(N=Nc1ccc(cc1Cl)-c1ccc(N=NC(C(C)=O)C(=O)Nc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1"}, {"compound_id": 3251727, "pref_name": "DIETHYL TRISULPHIDE", "inchikey": "OPMRTBDRQRSNDN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3", "smiles": "S(SCC)SCC"}, {"compound_id": 3447706, "pref_name": "ISOBUTYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-4-FLUOROBENZOATE", "inchikey": "DZUQGXUHCSSMFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClFNO4/c1-10(2)9-26-19(25)13-7-16(15(21)8-14(13)20)22-17(23)11-5-3-4-6-12(11)18(22)24/h7-8,10H,3-6,9H2,1-2H3", "smiles": "CC(C)COC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl"}, {"compound_id": 3427360, "pref_name": "S-33084 ", "inchikey": "QQJHRQZZCNYDMX-VPUSJEBWSA-N", "inchi": "InChI=1S/C29H29N3O2/c30-17-21-8-13-28-26(16-21)27-19-32(18-25(27)20-34-28)15-5-4-14-31-29(33)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-3,6-13,16,25,27H,4-5,14-15,18-20H2,(H,31,33)/t25-,27+/m1/s1", "smiles": "O=C(NCCCCN1C[C@@H]2COc3ccc(cc3[C@H]2C1)C#N)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3223416, "pref_name": "1,1'-(4-IODOBUTYLIDENE)BIS[4-FLUOROBENZENE]", "inchikey": "OZMORHVDUHRQLL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15F2I/c17-14-7-3-12(4-8-14)16(2-1-11-19)13-5-9-15(18)10-6-13/h3-10,16H,1-2,11H2", "smiles": "FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)CCCI"}, {"compound_id": 3196922, "pref_name": "2,4'-DICHLOROBIPHENYL", "inchikey": "UFNIBRDIUNVOMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H", "smiles": "Clc1ccc(cc1)-c1ccccc1Cl"}, {"compound_id": 3232800, "pref_name": "(TETRACHLORO-1,4-PHENYLENE)BISMETHYLENE DIACRYLATE", "inchikey": "GEPKEOMRSGYOIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl4O4/c1-3-9(19)21-5-7-11(15)13(17)8(14(18)12(7)16)6-22-10(20)4-2/h3-4H,1-2,5-6H2", "smiles": "Clc1c(Cl)c(COC(=O)C=C)c(Cl)c(Cl)c1COC(=O)C=C"}, {"compound_id": 3241665, "pref_name": "ETHYLENE GLYCOL DIMETHYL ETHER", "inchikey": "XTHFKEDIFFGKHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3", "smiles": "COCCOC"}, {"compound_id": 3222360, "pref_name": "HEX-3-YN-2-OL", "inchikey": "IFCAMPHNVKBSTF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O/c1-3-4-5-6(2)7/h6-7H,3H2,1-2H3", "smiles": "OC(C#CCC)C"}, {"compound_id": 3455231, "pref_name": "5-CHLOROIMIDACLOPRID", "inchikey": "FRLLOFWBBYUDAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2N5O2/c10-7-3-6(4-13-8(7)11)5-15-2-1-12-9(15)14-16(17)18/h3-4H,1-2,5H2,(H,12,14)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1Cc2cnc(Cl)c(Cl)c2"}, {"compound_id": 3196735, "pref_name": "1,3-PROPANEDIOL, 2-(BROMOMETHYL)-2-(HYDROXYMETHYL)-", "inchikey": "MMHHBAUIJVTLFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11BrO3/c6-1-5(2-7,3-8)4-9/h7-9H,1-4H2", "smiles": "OCC(CO)(CO)CBr"}, {"compound_id": 3212609, "pref_name": "(PERFLUOROHEXYL)METHYL METHACRYLATE", "inchikey": "OGTUUPXNYCOCKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7F13O2/c1-4(2)5(25)26-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1,3H2,2H3", "smiles": "CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2125967, "pref_name": "BETAHISTINE", "inchikey": "UUQMNUMQCIQDMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3", "smiles": "CNCCc1ccccn1"}, {"compound_id": 3223620, "pref_name": "BUTANIMIDAMIDE", "inchikey": "RXKUYBRRTKRGME-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2/c1-2-3-4(5)6/h2-3H2,1H3,(H3,5,6)", "smiles": "CCCC(N)=N"}, {"compound_id": 3231320, "pref_name": "C9 ALCOHOL, PREDOMINATELY LINEAR, 20 EO", "inchikey": "KHMNPVFSAQLSOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H100O21/c1-2-3-4-5-6-7-8-10-51-12-14-53-16-18-55-20-22-57-24-26-59-28-30-61-32-34-63-36-38-65-40-42-67-44-46-69-48-49-70-47-45-68-43-41-66-39-37-64-35-33-62-31-29-60-27-25-58-23-21-56-19-17-54-15-13-52-11-9-50/h50H,2-49H2,1H3", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3230129, "pref_name": "4-((4-AMINO-8-HYDROXY-1-NAPHTHYL)IMINO)CYCLOHEXA-2,5-DIEN-1-ONE", "inchikey": "NWJKOPUJGYNIOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O2/c17-13-8-9-14(16-12(13)2-1-3-15(16)20)18-10-4-6-11(19)7-5-10/h1-9,20H,17H2", "smiles": "Nc1c2cccc(O)c2c(cc1)N=C1C=CC(=O)C=C1"}, {"compound_id": 3434085, "pref_name": "3-MESITYL-2-OXO-1-OXASPIRO[4.4]NON-3-EN-4-YL-2-(ETHYL(PHENYL)AMINO)-2-OXOACETATE", "inchikey": "WXLYCQIGJVXZHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29NO5/c1-5-28(20-11-7-6-8-12-20)24(29)26(31)32-23-22(21-18(3)15-17(2)16-19(21)4)25(30)33-27(23)13-9-10-14-27/h6-8,11-12,15-16H,5,9-10,13-14H2,1-4H3", "smiles": "CCN(C(=O)C(=O)OC1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C)c4ccccc4"}, {"compound_id": 2123622, "pref_name": "DESFLURANE", "inchikey": "DPYMFVXJLLWWEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H", "smiles": "FC(F)OC(F)C(F)(F)F"}, {"compound_id": 3445866, "pref_name": "2-PHENYL-7-(PIPERAZIN-1-YL)QUINOLINE-4-CARBOXYLIC ACID", "inchikey": "QWRXCFXFLSDICM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O2/c24-20(25)17-13-18(14-4-2-1-3-5-14)22-19-12-15(6-7-16(17)19)23-10-8-21-9-11-23/h1-7,12-13,21H,8-11H2,(H,24,25)", "smiles": "OC(=O)c1cc(nc2cc(ccc12)N3CCNCC3)c4ccccc4"}, {"compound_id": 3437861, "pref_name": "6-(4-METHBENZYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "KTZAEERSBYCBTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O/c1-12-5-7-13(8-6-12)10-22-16-4-2-3-15-14(16)9-18-17-19-11-20-21(15)17/h2-9,11H,10H2,1H3", "smiles": "Cc1ccc(COc2cccc3c2cnc4ncnn34)cc1"}, {"compound_id": 3257112, "pref_name": "GUANYLCYSTAMINE HBR", "inchikey": "IRMTXMJNHRISQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N6S2/c7-5(8)11-1-3-13-14-4-2-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)", "smiles": "[H+].[H+].[Br-].[Br-].NC(N)=NCCSSCCN=C(N)N"}, {"compound_id": 3208781, "pref_name": "PYRIDINE, 1,2,3,6-TETRAHYDRO-4-(P-FLUOROPHENYL)-, HYDROCHLORIDE", "inchikey": "CTTBTYWBXXWBMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12FN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2", "smiles": "[Cl-].Fc1ccc(cc1)C1=CCNCC1.[H+]"}, {"compound_id": 3196152, "pref_name": "TRICYCLO[3.3.1.13,7]DECAN-2-OL, 4-METHYL-8-METHYLENE-", "inchikey": "REINJUBMDBESCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-6-8-3-9-5-10(6)12(13)11(4-8)7(9)2/h7-13H,1,3-5H2,2H3", "smiles": "CC1C2CC3CC1C(O)C(C2)C3=C"}, {"compound_id": 3242572, "pref_name": "SCHRADAN", "inchikey": "SZKKRCSOSQAJDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H24N4O3P2/c1-9(2)16(13,10(3)4)15-17(14,11(5)6)12(7)8/h1-8H3", "smiles": "CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C"}, {"compound_id": 3256518, "pref_name": "CLAZOLIMINE", "inchikey": "TUQAUZURSHKTFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClN3O/c1-13-9(15)6-14(10(13)12)8-4-2-7(11)3-5-8/h2-5,12H,6H2,1H3", "smiles": "CN1C(=O)CN(C1=N)c2ccc(Cl)cc2"}, {"compound_id": 2127138, "pref_name": "LANIQUIDAR", "inchikey": "TULGGJGJQXESOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3", "smiles": "COC(=O)c1cnc2n1CCc1ccccc1C2=C1CCN(CCc2ccc(OCc3ccc4ccccc4n3)cc2)CC1"}, {"compound_id": 3223998, "pref_name": "3,5-DIFLUOROANISOLE", "inchikey": "OTGQPYSISUUHAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3", "smiles": "COc1cc(F)cc(F)c1"}, {"compound_id": 3243915, "pref_name": "5-[[4-[(4-SULPHOPHENYL)AZO]PHENYL]AZO]SALICYLIC ACID", "inchikey": "VVHOUPGUNISBKS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H14N4O6S/c24-18-10-7-15(11-17(18)19(25)26)23-22-13-3-1-12(2-4-13)20-21-14-5-8-16(9-6-14)30(27,28)29/h1-11,24H,(H,25,26)(H,27,28,29)", "smiles": "O=C(O)C1=CC(N=NC2=CC=C(N=NC3=CC=C(C=C3)S(=O)(=O)O)C=C2)=CC=C1O"}, {"compound_id": 3244376, "pref_name": "16-A-CHLORO-3-METHOXYOESTRA-1,3,5(10)-TRIEN-17-ONE", "inchikey": "UQIPVSBPFZSWGD-ILYVXUQDSA-N", "inchi": "InChI=1/C19H23ClO2/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-17H,3,5,7-8,10H2,1-2H3", "smiles": "O=C1C(Cl)CC2C3CCC4=CC(OC)=CC=C4C3CCC12C"}, {"compound_id": 3450383, "pref_name": "3-(4-ETHYLPHENYL)-N-PHENETHYL-3-(PYRIDIN-4-YL)ACRYLAMIDE", "inchikey": "DFYMSDMLKGRJLL-NKFKGCMQSA-N", "inchi": "InChI=1S/C24H24N2O/c1-2-19-8-10-21(11-9-19)23(22-13-15-25-16-14-22)18-24(27)26-17-12-20-6-4-3-5-7-20/h3-11,13-16,18H,2,12,17H2,1H3,(H,26,27)/b23-18-", "smiles": "CCc1ccc(cc1)\\C(=C\\C(=O)NCCc2ccccc2)\\c3ccncc3"}, {"compound_id": 2324156, "pref_name": "OSIMERTINIB MESYLATE", "inchikey": "FUKSNUHSJBTCFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33N7O2.CH4O3S/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24;1-5(2,3)4/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);1H3,(H,2,3,4)", "smiles": "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CS(=O)(=O)O"}, {"compound_id": 2125025, "pref_name": "POTASSIUM ACETATE", "inchikey": "SCVFZCLFOSHCOH-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1", "smiles": "CC(=O)[O-].[K+]"}, {"compound_id": 3436392, "pref_name": "1-(5,5-DIMETHYL-2-OXO-2LAMBDA*5*-[1,3,2]DIAZAPHOSPHINAN-2-YL)-3-(4-NITRO-PHENYL)-UREA", "inchikey": "BWHHLLIGHUWSPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N5O4P/c1-12(2)7-13-22(21,14-8-12)16-11(18)15-9-3-5-10(6-4-9)17(19)20/h3-6H,7-8H2,1-2H3,(H4,13,14,15,16,18,21)", "smiles": "CC1(C)CNP(=O)(NC(=O)Nc2ccc(cc2)[N+](=O)[O-])NC1"}, {"compound_id": 3215830, "pref_name": "VIROL A", "inchikey": "UYZBGAFJAALREV-WHLLTAFYSA-N", "inchi": "InChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+/t17-/m0/s1", "smiles": "CCCCC[C@@H](/C=C/C=C/C#CC#CCCCO)O"}, {"compound_id": 3239121, "pref_name": "5-METHYL-2-FURYLMETHYLKETONE", "inchikey": "KEFJLCGVTHRGAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3", "smiles": "CC(=O)c1ccc(C)o1"}, {"compound_id": 3436149, "pref_name": "3-(7-BROMO-1,3-BENZOTHIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "OVGSXDHETJYWLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12BrN3OS/c22-15-10-6-12-17-18(15)27-21(24-17)25-19(13-7-2-1-3-8-13)23-16-11-5-4-9-14(16)20(25)26/h1-12H", "smiles": "Brc1cccc2nc(sc12)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3447369, "pref_name": "DYSOXYLUMIC ACID A", "inchikey": "WIKWBXRONJERSI-PQBBULNUSA-N", "inchi": "InChI=1S/C31H40O12/c1-13(2)22(35)27(38)41-25-23(36)20(29(5)16-9-19(34)42-28(16,4)12-40-17(29)10-18(32)33)14(3)31-26(43-31)24(37)21(30(25,31)6)15-7-8-39-11-15/h7-8,11,13,16-17,20-26,35-37H,3,9-10,12H2,1-2,4-6H3,(H,32,33)/t16-,17+,20+,21+,22?,23+,24+,25-,26+,28-,29+,30+,31+/m0/s1", "smiles": "CC(C)C(O)C(=O)O[C@H]1[C@H](O)[C@@H](C(=C)[C@@]23O[C@@H]2[C@H](O)[C@@H](c4cocc4)[C@]13C)[C@@]5(C)[C@@H](CC(=O)O)OC[C@]6(C)OC(=O)C[C@H]56"}, {"compound_id": 3195019, "pref_name": "BENZENESULFONAMIDE, 5-AMINO-N-(2-HYDROXYETHYL)-2-METHYL-", "inchikey": "WWHPEPVZSCLPRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3S/c1-7-2-3-8(10)6-9(7)15(13,14)11-4-5-12/h2-3,6,11-12H,4-5,10H2,1H3", "smiles": "Cc1c(cc(N)cc1)S(=O)(=O)NCCO"}, {"compound_id": 3256092, "pref_name": "2,4-DICHLOROCINNAMIC ACID", "inchikey": "MEBWABJHRAYGFW-DUXPYHPUSA-N", "inchi": "InChI=1/C9H6Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)", "smiles": "O=C(O)C=CC1=CC=C(Cl)C=C1Cl"}, {"compound_id": 3236342, "pref_name": "1-PROPENE, 3,3',3''-[1,2,3-PROPANETRIYLTRIS(OXY)]TRIS-", "inchikey": "BXZCTALFGYLMTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O3/c1-4-7-13-10-12(15-9-6-3)11-14-8-5-2/h4-6,12H,1-3,7-11H2", "smiles": "C=CCOCC(COCC=C)OCC=C"}, {"compound_id": 3436107, "pref_name": "(R)-ETHYL 5-AMINO-4-(3-METHOXYPHENYL)-2-METHYL-1,4,6,7,8,9-HEXAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "SCKWNQRIZNNYFA-IBGZPJMESA-N", "inchi": "InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-8-7-9-15(12-14)28-3)21(24)16-10-5-6-11-17(16)26-22/h7-9,12,19H,4-6,10-11H2,1-3H3,(H3,24,25,26)/t19-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Nc2nc3CCCCc3c(N)c2[C@H]1c4cccc(OC)c4"}, {"compound_id": 3206961, "pref_name": "3-OXODODECANOIC ACID GLYCERIDE", "inchikey": "IVXAGSICFYDERK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O5/c1-2-3-4-5-6-7-8-9-13(17)10-15(19)20-12-14(18)11-16/h14,16,18H,2-12H2,1H3", "smiles": "OCC(O)COC(=O)CC(=O)CCCCCCCCC"}, {"compound_id": 3193244, "pref_name": "BIDIMAZIUM IODIDE", "inchikey": "FLIFVPQCMBENHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N2S/c1-27(2)24-16-9-20(10-17-24)11-18-26-28(3)25(19-29-26)23-14-12-22(13-15-23)21-7-5-4-6-8-21/h4-19H,1-3H3/q+1", "smiles": "[I-].CN(C)c1ccc(cc1)C=Cc2scc(c3ccc(cc3)c4ccccc4)[n+]2C"}, {"compound_id": 3434249, "pref_name": "2-(4-CHLOROBENZYL)-5-(METHYLSULFONYL)-1,3,4-OXADIAZOLE", "inchikey": "VOWDLXQMYITWDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN2O3S/c1-17(14,15)10-13-12-9(16-10)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3", "smiles": "CS(=O)(=O)c1oc(Cc2ccc(Cl)cc2)nn1"}, {"compound_id": 3436421, "pref_name": "(R)-ETHYL 5-AMINO-4-(4-CHLOROPHENYL)-2-METHYL-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "JIRJOCYULBCNSY-SFHVURJKSA-N", "inchi": "InChI=1S/C22H23ClN2O3/c1-3-27-22(26)17-12(2)28-21-19(18(17)13-8-10-14(23)11-9-13)20(24)15-6-4-5-7-16(15)25-21/h8-11,18H,3-7H2,1-2H3,(H2,24,25)/t18-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4ccc(Cl)cc4"}, {"compound_id": 3193062, "pref_name": "5-(1,1-DIMETHYLETHYL)-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "RDYYZFFSCOVWIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O2/c1-6(2,3)4-7-8-5(9)10-4/h1-3H3,(H,8,9)", "smiles": "CC(C)(C)c1n[nH]c(=O)o1"}, {"compound_id": 3246211, "pref_name": "HEXABROMOCYCLODODECANE, MIXED ISOMERS", "inchi": "InChI=1S/C12H18Br6/c13-7-1-8(14)3-10(16)5-12(18)6-11(17)4-9(15)2-7/h7-12H,1-6H2", "smiles": "BrC1CC(Br)CC(Br)CC(Br)CC(Br)CC(Br)C1"}, {"compound_id": 3205650, "pref_name": "CARBONOCHLORIDIC ACID, CYCLOHEXYL ESTER", "inchikey": "IWVJLGPDBXCTDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11ClO2/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2", "smiles": "ClC(=O)OC1CCCCC1"}, {"compound_id": 3200018, "pref_name": "HEXA-2,4-DIENOIC PALMITIC ANHYDRIDE", "inchikey": "OOTYTVGIZQBKNB-UHFFFAOYSA-N", "inchi": "InChI=1/C22H38O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-22(24)25-21(23)19-17-6-4-2/h4,6,17,19H,3,5,7-16,18,20H2,1-2H3", "smiles": "O=C(OC(=O)CCCCCCCCCCCCCCC)C=CC=CC"}, {"compound_id": 3213573, "pref_name": "2,2',2''-NITRILOTRIETHYL TRIBENZOATE", "inchikey": "OAXKCKGNLUUHEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27NO6/c29-25(22-10-4-1-5-11-22)32-19-16-28(17-20-33-26(30)23-12-6-2-7-13-23)18-21-34-27(31)24-14-8-3-9-15-24/h1-15H,16-21H2", "smiles": "O=C(OCCN(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3212802, "pref_name": "AZAFTOZINE", "inchikey": "HOZLLXONNGPAPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24F3N3OS/c24-23(25,26)16-7-8-21-19(14-16)29(18-5-1-2-6-20(18)31-21)22(30)9-11-27-12-13-28-10-3-4-17(28)15-27/h1-2,5-8,14,17H,3-4,9-13,15H2", "smiles": "FC(F)(F)c1ccc2Sc3ccccc3N(C(=O)CCN4CCN5CCCC5C4)c2c1"}, {"compound_id": 3223725, "pref_name": "DODEC-11-EN-1-AL", "inchikey": "LRLMEXPRIMROMY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,12H,1,3-11H2", "smiles": "O=CCCCCCCCCCC=C"}, {"compound_id": 2125032, "pref_name": "POTASSIUM PERCHLORATE", "inchikey": "YLMGFJXSLBMXHK-UHFFFAOYSA-M", "inchi": "InChI=1S/ClHO4.K/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1", "smiles": "[K+].[O-][Cl+3]([O-])([O-])[O-]"}, {"compound_id": 3254227, "pref_name": "L-CYSTEINE", "inchikey": "XUJNEKJLAYXESH-REOHCLBHSA-N", "inchi": "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1", "smiles": "N[C@@H](CS)C(O)=O"}, {"compound_id": 3235866, "pref_name": "PICROTOXIN", "inchikey": "VJKUPQSHOVKBCO-AHMKVGDJSA-N", "inchi": "InChI=1/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3", "smiles": "O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(=C)C)C34C.O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(O)(C)C)C34C"}, {"compound_id": 3219657, "pref_name": "(R)-O-(((1-PHENYLETHYL)AMINO)CARBONYL)BENZOIC ACID", "inchikey": "VCFKXWGKKDZMPO-LLVKDONJSA-N", "inchi": "InChI=1S/C16H15NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h2-11H,1H3,(H,17,18)(H,19,20)/t11-/m1/s1", "smiles": "C[C@@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1"}, {"compound_id": 3212969, "pref_name": "2-[[3-[2,4-DIHYDRO-4-[(4-METHOXY-2-NITROPHENYL)AZO]-5-METHYL-3-OXO-3H-PYRAZOL-2-YL]-4-METHOXYPHENYL]SULPHONYL]ETHYL ACETATE", "inchikey": "MXAMPEDYDQZTRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H23N5O9S/c1-13-21(24-23-17-7-5-15(34-3)11-18(17)27(30)31)22(29)26(25-13)19-12-16(6-8-20(19)35-4)37(32,33)10-9-36-14(2)28/h5-8,11-12,21H,9-10H2,1-4H3", "smiles": "O=C(OCCS(=O)(=O)C1=CC=C(OC)C(=C1)N2N=C(C)C(N=NC3=CC=C(OC)C=C3[N+](=O)[O-])C2=O)C"}, {"compound_id": 3223238, "pref_name": "9-HYDROXY-RISPERIDONE", "inchikey": "ABWPQNZPAOAQSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3", "smiles": "Cc1c(CCN2CCC(CC2)c2c3ccc(cc3on2)F)c(=O)n2CC(CCc2n1)O"}, {"compound_id": 3244343, "pref_name": "LIGULARIDINE", "inchikey": "ZOIAVVNLMDKOIV-BPYQQJMWSA-N", "inchi": "InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6+,16-7-/t13-,17-,21+/m1/s1", "smiles": "C/C=C/1C[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C"}, {"compound_id": 2123171, "pref_name": "BENZYL ALCOHOL", "inchikey": "WVDDGKGOMKODPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2", "smiles": "OCc1ccccc1"}, {"compound_id": 3222672, "pref_name": "METHYL 4-CHLORO-3-METHOXY-2-BUTENOATE", "inchikey": "JNYMRXDQVPIONI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3", "smiles": "O=C(OC)C=C(OC)CCl"}, {"compound_id": 3197525, "pref_name": "BETA,BETA'-DINAPHTHYLAMINE", "inchikey": "SBMXAWJSNIAHFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N/c1-3-7-17-13-19(11-9-15(17)5-1)21-20-12-10-16-6-2-4-8-18(16)14-20/h1-14,21H", "smiles": "N(c1cc2ccccc2cc1)c1ccc2ccccc2c1"}, {"compound_id": 3452135, "pref_name": "N-ETHYL-N-(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)ACETAMIDE", "inchikey": "GYZLSKRUVXZPIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H37N3O3S/c1-4-29(22(2)30)25-16-19-28(20-17-25)18-15-24(23-11-7-5-8-12-23)21-27(3)33(31,32)26-13-9-6-10-14-26/h5-14,24-25H,4,15-21H2,1-3H3", "smiles": "CCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)C"}, {"compound_id": 2320712, "pref_name": "REGRELOR", "inchikey": "NXHAXEBZOXCDKD-XIXRRVGJSA-N", "inchi": "InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1", "smiles": "CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21"}, {"compound_id": 3198551, "pref_name": "FLUNOPROST", "inchikey": "XOBFNJHLJBIMBF-PRVZBYABSA-N", "inchi": "InChI=1S/C22H29FO5/c23-19-11-6-12-20(15-19)28-16-22(26,27)14-13-18(21(24)25)10-3-1-2-7-17-8-4-5-9-17/h1-2,6,11-15,17-18,26-27H,3-5,7-10,16H2,(H,24,25)/b2-1+,14-13+", "smiles": "OC(=O)C(CCC=CCC1CCCC1)/C=C/C(O)(O)COc2cccc(F)c2"}, {"compound_id": 3229576, "pref_name": "N-ACETYL-4-PIPERIDONE", "inchikey": "NNFOVLFUGLWWCL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NO2/c1-6(9)8-4-2-7(10)3-5-8/h2-5H2,1H3", "smiles": "O=C(N1CCC(=O)CC1)C"}, {"compound_id": 3256484, "pref_name": "1-METHYL-4-CYCLOHEXYL-1,2,3,6-TETRAHYDROPYRIDINE", "inchikey": "CQIZBIFTOGBKDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h7,11H,2-6,8-10H2,1H3", "smiles": "CN1CCC(=CC1)C1CCCCC1"}, {"compound_id": 3198973, "pref_name": "1-ETHYL-2-[3-(3-ETHYL-3H-BENZOXAZOL-2-YLIDENE)PROP-1-ENYL]QUINOLINIUM IODIDE", "inchikey": "ZYHGRNUNHLNLTR-UHFFFAOYSA-M", "inchi": "InChI=1/C23H23N2O.HI/c1-3-24-19(17-16-18-10-5-6-12-20(18)24)11-9-15-23-25(4-2)21-13-7-8-14-22(21)26-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].O1C=2C=CC=CC2N(C1=CC=CC=3C=CC=4C=CC=CC4[N+]3CC)CC"}, {"compound_id": 3457008, "pref_name": "O,O'-DIMETHYLALPHA-(PHENOXYACETOXY)-ALPHA-(FURAN-2-YL)-METHYLPHOSPHONATE", "inchikey": "BBLCCALOAUQDEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17O7P/c1-18-23(17,19-2)15(13-9-6-10-20-13)22-14(16)11-21-12-7-4-3-5-8-12/h3-10,15H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccccc1)c2occc2"}, {"compound_id": 3249946, "pref_name": "PYRIMIDINE, 5-BROMO-4,6-DICHLORO-", "inchikey": "BKLHHTTZTSYHBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HBrCl2N2/c5-2-3(6)8-1-9-4(2)7/h1H", "smiles": "Clc1ncnc(Cl)c1Br"}, {"compound_id": 3226373, "pref_name": "BENZENEMETHANOL, 4-AMINO-.ALPHA.-(4-AMINO-3,5-DIMETHYLPHENYL)-.ALPHA.-(2,6-DICHLOROPHENYL)-3,5-DIMETHYL-, MONOESTER WITH BORIC ACID (H3BO3)", "inchikey": "YAFGLTCOVKGWQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25BCl2N2O3/c1-12-8-16(9-13(2)21(12)27)23(31-24(29)30,20-18(25)6-5-7-19(20)26)17-10-14(3)22(28)15(4)11-17/h5-11,29-30H,27-28H2,1-4H3", "smiles": "Cc1cc(cc(C)c1N)C(OB(O)O)(c1cc(C)c(N)c(C)c1)c1c(Cl)cccc1Cl"}, {"compound_id": 3241588, "pref_name": "LACOSAMIDE", "inchikey": "VPPJLAIAVCUEMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)", "smiles": "CC(=O)NC(COC)C(=O)NCC1=CC=CC=C1"}, {"compound_id": 3205037, "pref_name": "ERGOTOXINE", "inchikey": "XLMJRFCCCWFQRE-SJRQCXNHSA-N", "inchi": "InChI=1S/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1", "smiles": "CC(C)[C@@]1(NC(=O)[C@H]2CN(C)[C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)CN2C1=O"}, {"compound_id": 2324509, "pref_name": "LUXEPTINIB", "inchikey": "MWHHJYUHCZWSLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17F4N5O2/c1-11-9-30-23(32-11)16-5-4-14(17-10-31-24(35)21(16)17)15-3-2-13(8-18(15)27)33-25(36)34-22-19(28)6-12(26)7-20(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)", "smiles": "Cc1c[nH]c(-c2ccc(-c3ccc(NC(=O)Nc4c(F)cc(F)cc4F)cc3F)c3c2C(=O)NC3)n1"}, {"compound_id": 3212575, "pref_name": "DODECAETHLENE GLYCOL (PEG-12)", "inchikey": "WRZXKWFJEFFURH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3443973, "pref_name": "1-((2R,4R)-2-BENZHYDRYL-1,3-DIOXOLAN-4-YL)-N,N-DIMETHYLMETHANAMINE OXALATE ", "inchikey": "GEWHSSKACYPZQC-POCMBTLOSA-N", "inchi": "InChI=1S/C19H23NO2.C2H2O4/c1-20(2)13-17-14-21-19(22-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;3-1(4)2(5)6/h3-12,17-19H,13-14H2,1-2H3;(H,3,4)(H,5,6)/t17-,19-;/m1./s1", "smiles": "CN(C)C[C@@H]1CO[C@H](O1)C(c2ccccc2)c3ccccc3.OC(=O)C(=O)O"}, {"compound_id": 3199444, "pref_name": "CP 80794", "inchikey": "UZQBKCWYZBHBOW-YIPNQBBMSA-N", "inchi": "InChI=1S/C31H48N4O7S/c1-21(2)42-30(39)27(36)24(18-22-10-6-4-7-11-22)32-29(38)26(20-43-3)33-28(37)25(19-23-12-8-5-9-13-23)34-31(40)35-14-16-41-17-15-35/h5,8-9,12-13,21-22,24-27,36H,4,6-7,10-11,14-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25-,26-,27+/m0/s1", "smiles": "CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(=O)OC(C)C"}, {"compound_id": 3196837, "pref_name": "CHLORNIDINE", "inchikey": "XKUWFOYPQIVFMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13Cl2N3O4/c1-8-6-9(15(17)18)11(10(7-8)16(19)20)14(4-2-12)5-3-13/h6-7H,2-5H2,1H3", "smiles": "Cc1cc(c(N(CCCl)CCCl)c(c1)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3454699, "pref_name": "METHYL N-(6-CHLOROPYRIDIN-3-YL)METHYL-N'-CYANO-N-METHYLCARBAMIMIDOTHIOATE", "inchikey": "IPICRPAKVDBXFT-UVTDQMKNSA-N", "inchi": "InChI=1S/C10H11ClN4S/c1-15(10(16-2)14-7-12)6-8-3-4-9(11)13-5-8/h3-5H,6H2,1-2H3/b14-10-", "smiles": "CS\\C(=N/C#N)\\N(C)Cc1ccc(Cl)nc1"}, {"compound_id": 3238530, "pref_name": "2,4,8-TRIMETHYL-4,9-DECADIENAL", "inchikey": "ZFSXPBRJVFBKHU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-5-11(2)7-6-8-12(3)9-13(4)10-14/h5,8,10-11,13H,1,6-7,9H2,2-4H3", "smiles": "O=CC(C)CC(=CCCC(C=C)C)C"}, {"compound_id": 3198999, "pref_name": "FLUROCITABINE", "inchikey": "PAYBYKKERMGTSS-MNCSTQPFSA-N", "inchi": "InChI=1/C9H10FN3O4/c10-3-1-13-8-6(5(15)4(2-14)16-8)17-9(13)12-7(3)11/h1,4-6,8,11,14-15H,2H2", "smiles": "FC1=CN2C(=NC1=N)OC3C(O)C(OC23)CO"}, {"compound_id": 3256530, "pref_name": "CLOVOXAMINE", "inchikey": "XXPVSQRPGBUFKM-SAPNQHFASA-N", "inchi": "InChI=1S/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+", "smiles": "COCCCCC(=N/OCCN)c1ccc(Cl)cc1"}, {"compound_id": 3211648, "pref_name": "2-(2-ISOPROPYL-5-INDANYL)PROPIONIC ACID", "inchikey": "RYDUZJFCKYTEHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O2/c1-9(2)13-7-12-5-4-11(6-14(12)8-13)10(3)15(16)17/h4-6,9-10,13H,7-8H2,1-3H3,(H,16,17)", "smiles": "CC(C)C1Cc2ccc(cc2C1)C(C)C(O)=O"}, {"compound_id": 3205840, "pref_name": "N-METHYL-2-PHENOXYBENZENESULPHONAMIDE", "inchikey": "ATLFCDGWDOSGPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO3S/c1-14-18(15,16)13-10-6-5-9-12(13)17-11-7-3-2-4-8-11/h2-10,14H,1H3", "smiles": "CNS(=O)(=O)c1c(Oc2ccccc2)cccc1"}, {"compound_id": 3195451, "pref_name": "HEPTAFLUOROPROPYL TRIFLUOROVINYL ETHER", "inchikey": "KHXKESCWFMPTFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F10O/c6-1(7)2(8)16-5(14,15)3(9,10)4(11,12)13", "smiles": "C(=C(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3252969, "pref_name": "2-METHYL-5-(1-METHYLVINYL)-2-CYCLOHEXEN-1-YL ISOVALERATE", "inchikey": "GGESQBHSIRCDBW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-10(2)8-15(16)17-14-9-13(11(3)4)7-6-12(14)5/h6,10,13-14H,3,7-9H2,1-2,4-5H3", "smiles": "O=C(OC1C(=CCC(C(=C)C)C1)C)CC(C)C"}, {"compound_id": 3202354, "pref_name": "2-((4-NITROPHENYL)THIO)BENZOTHIAZOLE", "inchikey": "CFKYGISPRYOSCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N2O2S2/c16-15(17)9-5-7-10(8-6-9)18-13-14-11-3-1-2-4-12(11)19-13/h1-8H", "smiles": "[O-][N+](=O)c1ccc(Sc2nc3c(s2)cccc3)cc1"}, {"compound_id": 3241200, "pref_name": "HALOCORTOLONE", "inchikey": "MBRXSOUHUFBPQC-UZGAULTLSA-N", "inchi": "InChI=1S/C22H27ClF2O3/c1-11-6-13-14-8-16(24)15-7-12(27)4-5-21(15,3)22(14,23)18(25)9-20(13,2)19(11)17(28)10-26/h4-5,7,11,13-14,16,18-19,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22?/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3(Cl)[C@@H](F)C[C@]2(C)[C@H]1C(=O)CO"}, {"compound_id": 3230362, "pref_name": "PROPANEDIAMIDE, 2-[[5-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL]AZO]-N,N'-BIS(2,3-DICHLOROPHENYL)-", "inchikey": "UYUMJRLBPXJPGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H21Cl4N5O5/c37-21-12-6-16-25(29(21)39)42-35(49)31(36(50)43-26-17-7-13-22(38)30(26)40)45-44-24-15-5-11-20-28(24)33(47)19-10-4-14-23(27(19)32(20)46)41-34(48)18-8-2-1-3-9-18/h1-17,31H,(H,41,48)(H,42,49)(H,43,50)/b45-44+", "smiles": "Clc1c(Cl)c(NC(=O)C(N=Nc2cccc3c2C(=O)c2cccc(NC(=O)c4ccccc4)c2C3=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1"}, {"compound_id": 3433631, "pref_name": "(E)-METHYL 2-(2-(((E)-((E)-4-(4-CHLOROPHENYL)BUT-3-EN-2-YLIDENE)AMINOOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "VMNULHCTRPXWFJ-UJSVPXBISA-N", "inchi": "InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3/b9-8+,21-15+,24-16+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/C)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 3243718, "pref_name": "4-[(4-AMINO-M-TOLYL)(4-IMINOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-O-TOLUIDINE MONOHYDROCHLORIDE", "inchikey": "YCIVZWKFFBDLTG-UHFFFAOYSA-N", "inchi": "InChI=1/C21H21N3.ClH/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17;/h3-12,22H,23-24H2,1-2H3;1H", "smiles": "Cl.N=C1C=CC(C=C1)=C(C2=CC=C(N)C(=C2)C)C3=CC=C(N)C(=C3)C"}, {"compound_id": 3226219, "pref_name": "4,8-DECADIENENITRILE, 2,2,5,9-TETRAMETHYL-", "inchikey": "NFMTVOFPAPETFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N/c1-12(2)7-6-8-13(3)9-10-14(4,5)11-15/h7,9H,6,8,10H2,1-5H3", "smiles": "CC(C)=CCC/C(C)=C/CC(C)(C)C#N"}, {"compound_id": 3433427, "pref_name": "6-CHLORONICOTINALDEHYDE", "inchikey": "AFWWKZCPPRPDQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO/c7-6-2-1-5(4-9)3-8-6/h1-4H", "smiles": "Clc1ccc(C=O)cn1"}, {"compound_id": 3205214, "pref_name": "ESTRA-4,9,11-TRIENE-3,17-DIONE", "inchikey": "KBSXJBBFQODDTQ-RYRKJORJSA-N", "inchi": "InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-16H,2-7H2,1H3/t15-,16+,18+/m1/s1", "smiles": "CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2=O"}, {"compound_id": 3459274, "pref_name": "4-(1-ALLYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-AMINO-5,10-DIOXO-5,10-DIHYDRO-4H-BENZO[G]CHROMENE-3-CARBONITRILE", "inchikey": "CAOWAVHTPWKVTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H17N3O4/c1-2-11-29-19-10-6-3-7-14(19)12-17(26(29)32)20-18(13-27)25(28)33-24-21(20)22(30)15-8-4-5-9-16(15)23(24)31/h2-10,12,20H,1,11,28H2", "smiles": "NC1=C(C#N)C(C2=Cc3ccccc3N(CC=C)C2=O)C4=C(O1)C(=O)c5ccccc5C4=O"}, {"compound_id": 3250808, "pref_name": "DIETHYL (((6-METHYL-2-PYRIDYL)AMINO)METHYLENE)MALONATE", "inchikey": "IAXFBMUDERBERN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O4/c1-4-19-13(17)11(14(18)20-5-2)9-15-12-8-6-7-10(3)16-12/h6-9H,4-5H2,1-3H3,(H,15,16)", "smiles": "CCOC(=O)C(=CNc1nc(C)ccc1)C(=O)OCC"}, {"compound_id": 3434984, "pref_name": "NB-ACETYL-1-METHOXY-2-INDOLYLMETHANAMINE", "inchikey": "NEQYKRCPPDBUKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-9(15)13-8-11-7-10-5-3-4-6-12(10)14(11)16-2/h3-7H,8H2,1-2H3,(H,13,15)", "smiles": "COn1c(CNC(=O)C)cc2ccccc12"}, {"compound_id": 3246530, "pref_name": "CGS 15855A", "inchikey": "GSLWRDKYYIQKIM-JSGCOSHPSA-N", "inchi": "InChI=1S/C15H21NO2/c1-2-7-16-8-3-4-12-13-9-11(17)5-6-15(13)18-10-14(12)16/h5-6,9,12,14,17H,2-4,7-8,10H2,1H3/t12-,14-/m0/s1", "smiles": "CCCN1CCC[C@@H]2[C@@H]1COc3ccc(O)cc23"}, {"compound_id": 3444032, "pref_name": "(E)-N-(2-HYDROXY-2-PHENYLETHYL)-3-(4-METHOXYPHENYL)ACRYLAMIDE", "inchikey": "SXJIMKDNWWXPOE-FMIVXFBMSA-N", "inchi": "InChI=1S/C18H19NO3/c1-22-16-10-7-14(8-11-16)9-12-18(21)19-13-17(20)15-5-3-2-4-6-15/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-9+", "smiles": "COc1ccc(\\C=C\\C(=O)NCC(O)c2ccccc2)cc1"}, {"compound_id": 3211483, "pref_name": "CYCLOHEXANE, HEPTACOSYL-", "inchikey": "OJQBAJIDUKKNJG-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC1CCCCC1"}, {"compound_id": 2126756, "pref_name": "FLUVASTATIN", "inchikey": "FJLGEFLZQAZZCD-VAWYXSNFSA-N", "inchi": "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+", "smiles": "CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21"}, {"compound_id": 2129013, "pref_name": "ARTICAINE HYDROCHLORIDE", "inchikey": "GDWDBGSWGNEMGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O3S.ClH/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4;/h7,9,14H,5-6H2,1-4H3,(H,15,16);1H", "smiles": "CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC.Cl"}, {"compound_id": 3433157, "pref_name": "2-ETHOXYETHYL 2-CYANO-4-METHYL-3-((3-PHENYLISOXAZOL-5-YL)METHYLAMINO)PENT-2-ENOATE", "inchikey": "RDMYWZAKSDVRNT-ZZEZOPTASA-N", "inchi": "InChI=1S/C21H25N3O4/c1-4-26-10-11-27-21(25)18(13-22)20(15(2)3)23-14-17-12-19(24-28-17)16-8-6-5-7-9-16/h5-9,12,15,23H,4,10-11,14H2,1-3H3/b20-18-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(c1)c2ccccc2)\\C(C)C)\\C#N"}, {"compound_id": 3202350, "pref_name": "ABIRATERONE SULFATE", "inchikey": "LUQSJWRTYLGZJB-ZHVNYGEGSA-N", "inchi": "InChI=1S/C24H31NO4S/c1-23-11-9-18(29-30(26,27)28)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28)/t18?,19-,21-,22-,23-,24+/m0/s1", "smiles": "C[C@]12CCC(CC1=CC[C@H]1[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@H]21)OS(=O)(=O)O"}, {"compound_id": 3229964, "pref_name": "(DIMETHYLCYCLOHEXYL) HYDROGEN PHTHALATE", "inchikey": "IBQUTAWFRDBINE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20O4/c1-11-7-5-6-10-16(11,2)20-15(19)13-9-4-3-8-12(13)14(17)18/h3-4,8-9,11H,5-7,10H2,1-2H3,(H,17,18)", "smiles": "O=C(O)C=1C=CC=CC1C(=O)OC2(C)CCCCC2C"}, {"compound_id": 3450780, "pref_name": "2-(4-CHLOROPHENYL)-1,2-DIHYDRO-[1,2,4]TRIAZOLO[1,5-A][1,3,5]TRIAZIN-7-AMINE", "inchikey": "FZPHKECYCDNIIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN6/c11-7-3-1-6(2-4-7)8-15-10-14-5-13-9(12)17(10)16-8/h1-5,8,16H,(H2,12,13,14,15)", "smiles": "NC1=NC=NC2=NC(NN12)c3ccc(Cl)cc3"}, {"compound_id": 3207442, "pref_name": "ETHYL 5-AMINO-1-BENZYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE", "inchikey": "WPALUGLYRHXNGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O2/c1-2-18-12(17)10-11(13)16(15-14-10)8-9-6-4-3-5-7-9/h3-7H,2,8,13H2,1H3", "smiles": "CCOC(=O)C1=C(N(N=N1)CC2=CC=CC=C2)N"}, {"compound_id": 3258484, "pref_name": "2,2-BIS(((1-OXOISODECYL)OXY)METHYL)-1,3-PROPANEDIYL DIISODECANOATE", "inchikey": "GGUPEFSRKZHRFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H84O8/c1-37(2)25-17-9-13-21-29-41(46)50-33-45(34-51-42(47)30-22-14-10-18-26-38(3)4,35-52-43(48)31-23-15-11-19-27-39(5)6)36-53-44(49)32-24-16-12-20-28-40(7)8/h37-40H,9-36H2,1-8H3", "smiles": "CC(C)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(C)C)(COC(=O)CCCCCCC(C)C)COC(=O)CCCCCCC(C)C"}, {"compound_id": 3451665, "pref_name": "(Z)-3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-(3-PHENYL ALLYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "INFVQDNJTTWMDE-NPDFUIFFSA-N", "inchi": "InChI=1S/C20H15N3OS2/c24-19-17(12-6-9-14-7-2-1-3-8-14)26-20(25)23(19)13-18-21-15-10-4-5-11-16(15)22-18/h1-12H,13H2,(H,21,22)/b9-6+,17-12-", "smiles": "O=C1N(Cc2nc3ccccc3[nH]2)C(=S)S/C/1=C\\C=C\\c4ccccc4"}, {"compound_id": 3260970, "pref_name": "4-CHLOROACETANILIDE", "inchikey": "GGUOCFNAWIODMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)", "smiles": "CC(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3242158, "pref_name": "COBALT OXIDE", "inchikey": "IVMYJDGYRUAWML-UHFFFAOYSA-N", "inchi": "InChI=1S/Co.O", "smiles": "O=[Co]"}, {"compound_id": 3438827, "pref_name": "N-(2-MORPHOLINOETHYL)-5-OXO-2,4,5,6-TETRAHYDRO-1H-THIOPYRANO[3,4-C]QUINOLINE-9-CARBOXAMIDE", "inchikey": "QGXPOWIQHXIMBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3S/c23-18(20-4-5-22-6-8-25-9-7-22)13-1-2-17-15(11-13)14-3-10-26-12-16(14)19(24)21-17/h1-2,11H,3-10,12H2,(H,20,23)(H,21,24)", "smiles": "O=C(NCCN1CCOCC1)c2ccc3NC(=O)C4=C(CCSC4)c3c2"}, {"compound_id": 3446098, "pref_name": "3,6-DIMETHYL-9-(2-FLUORO-3-TRIFLUOROMETHYLPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "ZQXHATJXHRJQAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F4NO2/c1-10-6-14-19(16(28)8-10)18(20-15(27-14)7-11(2)9-17(20)29)12-4-3-5-13(21(12)23)22(24,25)26/h3-5,10-11,18,27H,6-9H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4cccc(c4F)C(F)(F)F)C(=O)CC(C)C3"}, {"compound_id": 3445043, "pref_name": "5-(((4-BROMOBENZYL)(3,4-DIMETHOXYPHENETHYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "RXNGIABKUNUOOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28BrNO4/c1-29-23-10-7-20(14-22(23)28)17-27(16-19-4-8-21(26)9-5-19)13-12-18-6-11-24(30-2)25(15-18)31-3/h4-11,14-15,28H,12-13,16-17H2,1-3H3", "smiles": "COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc3ccc(Br)cc3)cc1O"}, {"compound_id": 3241965, "pref_name": "4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-HEPTADECAFLUORONONYL)-2,2-DIMETHYL-1,3-DIOXOLANE", "inchikey": "UCXJEPZAXJRBAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F17O2/c1-6(2)32-4-5(33-6)3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5H,3-4H2,1-2H3", "smiles": "CC1(C)OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1"}, {"compound_id": 3231344, "pref_name": "DIAZENECARBOXYLIC ACID, PHENYL-, 2-PHENYLHYDRAZIDE", "inchikey": "ZFWAHZCOKGWUIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)/b17-15-", "smiles": "O=C(NNc1ccccc1)N=Nc1ccccc1"}, {"compound_id": 3193787, "pref_name": "1-METHOXY-2-METHYLCYCLOHEXA-1,4-DIENE", "inchikey": "NCSRTRFNBMMGKK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O/c1-7-5-3-4-6-8(7)9-2/h3-4H,5-6H2,1-2H3", "smiles": "O(C1=C(C)CC=CC1)C"}, {"compound_id": 3448725, "pref_name": "2-(1,2-DITHIOLAN-3-YL)-N,N-DIMETHYLETHANAMINE OXALATE", "inchikey": "RWPQOVUIANESPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NS2.C2H2O4/c1-8(2)5-3-7-4-6-9-10-7;3-1(4)2(5)6/h7H,3-6H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CCC1CCSS1.OC(=O)C(=O)O"}, {"compound_id": 3460665, "pref_name": "3-[4-(4-HYDROXY-6-METHYL-2-OXO-2H-PYRAN-3-YL)-1,3-THIAZOL-2-YL]-2-(3,4,5-TRIMETHOXYPHENYL)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "QCXIBDALHAEMRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O7S2/c1-10-5-13(24)17(20(26)30-10)12-8-32-21(22-12)23-16(25)9-31-19(23)11-6-14(27-2)18(29-4)15(7-11)28-3/h5-8,19,24H,9H2,1-4H3", "smiles": "COc1cc(cc(OC)c1OC)C2SCC(=O)N2c3nc(cs3)C4=C(O)C=C(C)OC4=O"}, {"compound_id": 3211505, "pref_name": "1-(CYANOMETHYL)PYRIDINIUM CHLORIDE", "inchikey": "HEJOROWXIWLCMS-UHFFFAOYSA-M", "inchi": "InChI=1/C7H7N2.ClH/c8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,7H2;1H/q+1;/p-1", "smiles": "[Cl-].N#CC[N+]=1C=CC=CC1"}, {"compound_id": 3440863, "pref_name": "[2-(2,4-DICHLOROPHENYL)-3-[1,2,4]TRIAZOL-1-YL-PROPYL]DIMETHYLAMINE", "inchikey": "VVAHSRGNFFZYBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl2N4/c1-18(2)6-10(7-19-9-16-8-17-19)12-4-3-11(14)5-13(12)15/h3-5,8-10H,6-7H2,1-2H3", "smiles": "CN(C)CC(Cn1cncn1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3195259, "pref_name": "TRICHLOROMELAMINE", "inchikey": "KEPNSIARSTUPGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3Cl3N6/c4-10-1-7-2(11-5)9-3(8-1)12-6/h(H3,7,8,9,10,11,12)", "smiles": "ClNc1nc(NCl)nc(NCl)n1"}, {"compound_id": 3455532, "pref_name": "3-(2-CHLOROPHENOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "QNEMQBLEYYFWBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClF3N2O/c1-11-9-14(12-5-4-6-13(10-12)18(20,21)22)17(24-23-11)25-16-8-3-2-7-15(16)19/h2-10H,1H3", "smiles": "Cc1cc(c(Oc2ccccc2Cl)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3238937, "pref_name": "OCTADECANAMIDE, N-(2-AMINOETHYL)-N-[2-[(1-OXOOCTADECYL)AMINO]ETHYL]-", "inchikey": "SMLNXMNSNZBSKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H81N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)42-36-38-43(37-35-41)40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38,41H2,1-2H3,(H,42,44)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCN(CCN)C(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 2126328, "pref_name": "COSITECAN", "inchikey": "POADTFBBIXOWFJ-VWLOTQADSA-N", "inchi": "InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)C"}, {"compound_id": 3203049, "pref_name": "3-(PERFLUOROETHYL)PROPANOL", "inchikey": "QROUUECTKRZFHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7F5O/c6-4(7,2-1-3-11)5(8,9)10/h11H,1-3H2", "smiles": "OCCCC(F)(F)C(F)(F)F"}, {"compound_id": 3453260, "pref_name": "2-((6-CHLOROPYRIDIN-3-YL)METHOXY)-N-(4-IODOPHENYL)BENZAMIDE", "inchikey": "ZCDCQLPLGIZDIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClIN2O2/c20-18-10-5-13(11-22-18)12-25-17-4-2-1-3-16(17)19(24)23-15-8-6-14(21)7-9-15/h1-11H,12H2,(H,23,24)", "smiles": "Clc1ccc(COc2ccccc2C(=O)Nc3ccc(I)cc3)cn1"}, {"compound_id": 3452057, "pref_name": "2-AMINO-4-(4-METHOXYPHENYL)-7-METHYL-5-OXO-4,5-DIHYDROPYRANO[4,3-B]PYRAN-3-CARBONITRILE", "inchikey": "AMRKTUNAOZHNMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O4/c1-9-7-13-15(17(20)22-9)14(12(8-18)16(19)23-13)10-3-5-11(21-2)6-4-10/h3-7,14H,19H2,1-2H3", "smiles": "COc1ccc(cc1)C2C(=C(N)OC3=C2C(=O)OC(=C3)C)C#N"}, {"compound_id": 3446978, "pref_name": "2-CHLORO-5-((2-ISOPROPYL-6-METHYLPYRIMIDIN-4-YLOXY)METHYL)THIAZOLE", "inchikey": "PJWYGOOILMGFSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClN3OS/c1-7(2)11-15-8(3)4-10(16-11)17-6-9-5-14-12(13)18-9/h4-5,7H,6H2,1-3H3", "smiles": "CC(C)c1nc(C)cc(OCc2cnc(Cl)s2)n1"}, {"compound_id": 3460477, "pref_name": "ETHYL 2-(6-(1-METHYL-1H-TETRAZOL-5-YLTHIO)-9HPURIN-9-YL)ACETATE", "inchikey": "XTJXZHNUSJZMPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N8O2S/c1-3-21-7(20)4-19-6-14-8-9(19)12-5-13-10(8)22-11-15-16-17-18(11)2/h5-6H,3-4H2,1-2H3", "smiles": "CCOC(=O)Cn1cnc2c(Sc3nnnn3C)ncnc12"}, {"compound_id": 3234824, "pref_name": "1-BROMOBUTANE", "inchikey": "MPPPKRYCTPRNTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3", "smiles": "CCCCBr"}, {"compound_id": 3232244, "pref_name": "TULIPOSIDE D", "inchikey": "UBSJVYXTGNLZHC-VBTGVMJWSA-N", "smiles": "C=C(CCO)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C(=C)CCO)O)O)O"}, {"compound_id": 3255032, "pref_name": "SPARTIOIDINE", "inchikey": "FCEVNJIUIMLVML-DVZMFYIRSA-N", "inchi": "InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18+/m1/s1", "smiles": "C/C=C/1CC(=C)[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O"}, {"compound_id": 3228547, "pref_name": "1-VINYLOCTYL ACETATE", "inchikey": "WZHRMNRJRZTTCG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-4-6-7-8-9-10-12(5-2)14-11(3)13/h5,12H,2,4,6-10H2,1,3H3", "smiles": "O=C(OC(C=C)CCCCCCC)C"}, {"compound_id": 3210782, "pref_name": "STYRAMATE", "inchikey": "OCSOHUROTFFTFO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO3/c10-9(12)13-6-8(11)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12)", "smiles": "O=C(OCC(O)C=1C=CC=CC1)N"}, {"compound_id": 3210499, "pref_name": "BENZENESULFONAMIDE, 4-CHLORO-N-(3-METHOXYPROPYL)-3-NITRO-", "inchikey": "YAWMNZHPWVHLMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O5S/c1-18-6-2-5-12-19(16,17)8-3-4-9(11)10(7-8)13(14)15/h3-4,7,12H,2,5-6H2,1H3", "smiles": "COCCCNS(=O)(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3261160, "pref_name": "BUTYROGUANAMINE", "inchikey": "NGYGUYRBWLUDRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N5/c1-2-3-4-9-5(7)11-6(8)10-4/h2-3H2,1H3,(H4,7,8,9,10,11)", "smiles": "CCCc1nc(N)nc(N)n1"}, {"compound_id": 3236943, "pref_name": "PENOXSULAM METABOLITE BSTCA", "inchikey": "ODZRTWOFZUTVKZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)C(F)(F)F)S(=O)(=O)NC2=NNC(=N2)C(=O)O)OCC(F)F"}, {"compound_id": 3195808, "pref_name": "1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 6,7-DIETHOXY-2-METHYL-", "inchikey": "RTCBXWGDLADPJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO4/c1-4-21-12-8-6-10-14-11(17(20)18(3)16(10)19)7-9-13(15(12)14)22-5-2/h6-9H,4-5H2,1-3H3", "smiles": "CCOc1ccc2c(=O)n(C)c(=O)c3ccc(OCC)c1c23"}, {"compound_id": 3236250, "pref_name": "TRIETHYLENE GLYCOL DIACRYLATE", "inchikey": "INQDDHNZXOAFFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O6/c1-3-11(13)17-9-7-15-5-6-16-8-10-18-12(14)4-2/h3-4H,1-2,5-10H2", "smiles": "C=CC(=O)OCCOCCOCCOC(=O)C=C"}, {"compound_id": 3206215, "pref_name": "DISODIUM ADENOSINE 5'-PHOSPHATE HYDRATE", "inchikey": "HDDUZEKWRALMDG-MSQVLRTGSA-L", "inchi": "InChI=1/C10H14N5O7P.2Na.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;;1H2/q;2*+1;/p-2", "smiles": "O.[Na+].[Na+].Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O"}, {"compound_id": 3459264, "pref_name": "2-(4-CHLOROBENZYLTHIO)-3-THIOMORPHOLINONAPHTHALENE-1,4-DIONE", "inchikey": "RRXVLIQEKLQYOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClNO2S2/c22-15-7-5-14(6-8-15)13-27-21-18(23-9-11-26-12-10-23)19(24)16-3-1-2-4-17(16)20(21)25/h1-8H,9-13H2", "smiles": "Clc1ccc(CSC2=C(N3CCSCC3)C(=O)c4ccccc4C2=O)cc1"}, {"compound_id": 3203859, "pref_name": "2-CHLORO-6-FLUOROANILINE", "inchikey": "ZJLAWMDJTMMTQB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5ClFN/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2", "smiles": "FC1=CC=CC(Cl)=C1N"}, {"compound_id": 3222642, "pref_name": "4-METHYLBENZALDEHYDE", "inchikey": "FXLOVSHXALFLKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3", "smiles": "Cc1ccc(C=O)cc1"}, {"compound_id": 3208024, "pref_name": "2,3-DICHLORO THIOPHENOL", "inchikey": "QGRKONUHHGBHRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2S/c7-4-2-1-3-5(9)6(4)8/h1-3,9H", "smiles": "[S-]c1cccc(Cl)c1Cl"}, {"compound_id": 3257968, "pref_name": "8-HYDROXYMIANSERIN", "inchikey": "YTMQIPGEXLWJTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O/c1-19-8-9-20-17-7-6-15(21)11-14(17)10-13-4-2-3-5-16(13)18(20)12-19/h2-7,11,18,21H,8-10,12H2,1H3", "smiles": "CN1CCN2c3ccc(cc3Cc3ccccc3C2C1)O"}, {"compound_id": 3223383, "pref_name": "2-CYCLOHEXEN-1-ONE, 3-METHYL-5-PROPYL-", "inchikey": "URQMEZRQHLCJKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-3-4-9-5-8(2)6-10(11)7-9/h6,9H,3-5,7H2,1-2H3", "smiles": "CCCC1CC(=CC(=O)C1)C"}, {"compound_id": 3211662, "pref_name": "1-METHYLIMIDAZOLE", "inchikey": "MCTWTZJPVLRJOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3", "smiles": "Cn1ccnc1"}, {"compound_id": 2124474, "pref_name": "LEVOMEPROMAZINE", "inchikey": "VRQVVMDWGGWHTJ-CQSZACIVSA-N", "inchi": "InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1", "smiles": "COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2"}, {"compound_id": 3451920, "pref_name": "(S,E)-4-(3-(3-HYDROXYPHENYL)-5-STYRYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "AJTOXRYYVZAXQO-SQUSKLHYSA-N", "inchi": "InChI=1S/C23H21N3O3S/c24-30(28,29)22-13-11-19(12-14-22)26-20(10-9-17-5-2-1-3-6-17)16-23(25-26)18-7-4-8-21(27)15-18/h1-15,20,27H,16H2,(H2,24,28,29)/b10-9+/t20-/m1/s1", "smiles": "NS(=O)(=O)c1ccc(cc1)N2N=C(C[C@H]2\\C=C\\c3ccccc3)c4cccc(O)c4"}, {"compound_id": 3217520, "pref_name": "N-[4-[[4-[(4-HYDROXYPHENYL)AZO]-2-METHYLPHENYL]AZO]PHENYL]ACETAMIDE", "inchikey": "PXZNMDUMLOIFTI-UHFFFAOYSA-N", "inchi": "InChI=1/C21H19N5O2/c1-14-13-19(25-23-18-7-10-20(28)11-8-18)9-12-21(14)26-24-17-5-3-16(4-6-17)22-15(2)27/h3-13,28H,1-2H3,(H,22,27)", "smiles": "O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(O)C=C3)C=C2C)C=C1)C"}, {"compound_id": 3445758, "pref_name": "2-(4-AMINOPHENYL)-1H-INDOLE-3-CARBALDEHYDE", "inchikey": "HWHDSXOAZZTMRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O/c16-11-7-5-10(6-8-11)15-13(9-18)12-3-1-2-4-14(12)17-15/h1-9,17H,16H2", "smiles": "Nc1ccc(cc1)c2[nH]c3ccccc3c2C=O"}, {"compound_id": 2126035, "pref_name": "BMS-929075", "inchikey": "LZAUGCMVNLZVJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H24F2N4O3/c1-17-4-5-19(28(38)37-31(12-13-31)30-35-14-3-15-36-30)16-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(40-23)18-6-8-20(32)9-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,34,39)(H,37,38)", "smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)c(F)c12"}, {"compound_id": 3458799, "pref_name": "3-(4-(TRIFLUOROMETHOXY)BENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "JVDLBRNAGCQJCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19F3N4O3S2/c1-14(2)18-12-33-20(26-18)19-27-28-21(29(19)16-6-4-3-5-7-16)34(30,31)13-15-8-10-17(11-9-15)32-22(23,24)25/h3-12,14H,13H2,1-2H3", "smiles": "CC(C)c1csc(n1)c2nnc(n2c3ccccc3)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4"}, {"compound_id": 3244939, "pref_name": "[2-(N-ETHYLANILINO)ETHYL]TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "LJJPQCFMNPGTLQ-UHFFFAOYSA-M", "inchi": "InChI=1/C13H23N2.ClH/c1-5-14(11-12-15(2,3)4)13-9-7-6-8-10-13;/h6-10H,5,11-12H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)N(CC)CC[N+](C)(C)C"}, {"compound_id": 3442914, "pref_name": "3-[(1H-[1,2,4]TRIAZOL-3-YLIMINO)-METHYL]-CHROMEN-4-ONE", "inchikey": "AMILWBAGPZOBOB-WLRTZDKTSA-N", "inchi": "InChI=1S/C12H8N4O2/c17-11-8(5-13-12-14-7-15-16-12)6-18-10-4-2-1-3-9(10)11/h1-7H,(H,14,15,16)/b13-5+", "smiles": "O=C1C(=COc2ccccc12)\\C=N\\c3nc[nH]n3"}, {"compound_id": 3431763, "pref_name": "EPOXYAZADIRADIONE", "inchikey": "NEYCGDYQBQONFC-GGPFZBFUSA-N", "inchi": "InChI=1S/C28H34O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-21,23H,7,11,13H2,1-6H3/t17-,18+,20-,21-,23-,25-,26+,27+,28-/m1/s1", "smiles": "CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C(=O)[C@H]5O[C@@]45[C@]13C)c6cocc6"}, {"compound_id": 3427258, "pref_name": "N-[3-(8-BROMO-6-DIMETHYLAMINO-PURIN-9-YLMETHYL)-PHENYL]-FORMAMIDE ", "inchikey": "UBWFXCGBEINYPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15BrN6O/c1-21(2)13-12-14(18-8-17-13)22(15(16)20-12)7-10-4-3-5-11(6-10)19-9-23/h3-6,8-9H,7H2,1-2H3,(H,19,23)", "smiles": "CN(C)c1ncnc2c1nc(Br)n2Cc3cccc(NC=O)c3"}, {"compound_id": 3226562, "pref_name": "2-PROPANOL, 1-CHLORO-3-(1-METHYLETHOXY)-", "inchikey": "GQPJSBQMFFGZAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13ClO2/c1-5(2)9-4-6(8)3-7/h5-6,8H,3-4H2,1-2H3", "smiles": "CC(C)OCC(O)CCl"}, {"compound_id": 3261869, "pref_name": "DISODIUM 5-AMINO-4-HYDROXY-3-[(2-HYDROXY-3,5-DINITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "BQGYUNGTFSKSJF-UHFFFAOYSA-L", "inchi": "InChI=1/C16H11N5O12S2.2Na/c17-9-5-8(34(28,29)30)1-6-2-12(35(31,32)33)14(16(23)13(6)9)19-18-10-3-7(20(24)25)4-11(15(10)22)21(26)27;;/h1-5,22-23H,17H2,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC(N=NC2=C(O)C3=C(N)C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])=C(O)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3216677, "pref_name": "CHLORO(METHYL)DIPHENYLSILANE", "inchikey": "OJZNZOXALZKPEA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13ClSi/c1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3", "smiles": "Cl[Si](C=1C=CC=CC1)(C=2C=CC=CC2)C"}, {"compound_id": 2126191, "pref_name": "CEFTOBIPROLE MEDOCARIL", "inchikey": "MFAWUGGPPMTWPU-INRVRKGJSA-M", "inchi": "InChI=1S/C26H26N8O11S2.Na/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18;/h6,13,16,22,42H,2-5,7-9H2,1H3,(H,28,35)(H,38,39)(H2,27,29,31);/q;+1/p-1/b11-6+,30-15+;/t13-,16-,22-;/m1./s1", "smiles": "Cc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC/C(=C\\C3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N/O)c5nsc(N)n5)[C@H]4SC3)C2=O)C1.[Na+]"}, {"compound_id": 3242998, "pref_name": "1-OCTADECANOL, PHOSPHATE, POTASSIUM SALT", "inchikey": "NAQRNJLIUJLETI-UHFFFAOYSA-L", "inchi": "InChI=1/C18H39O4P.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h2-18H2,1H3,(H2,19,20,21);/q;+1/p-2", "smiles": "[K+].CCCCCCCCCCCCCCCCCCOP(=O)([O-])[O-]"}, {"compound_id": 3448753, "pref_name": "4-(2,6-DICHLOROPHENYL)-N-(4-ISOPROPOXYPHENYL)THIAZOL-2-AMINE", "inchikey": "RIBBMEWUEYXDME-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2N2OS/c1-11(2)23-13-8-6-12(7-9-13)21-18-22-16(10-24-18)17-14(19)4-3-5-15(17)20/h3-11H,1-2H3,(H,21,22)", "smiles": "CC(C)Oc1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3237155, "pref_name": "TRANS-N-(2,3-DIPHENYLAZIRIDIN-1-YL)PHTHALIMIDE", "inchikey": "AADFBKFELOITOB-UHFFFAOYSA-N", "inchi": "InChI=1/C22H16N2O2/c25-21-17-13-7-8-14-18(17)22(26)24(21)23-19(15-9-3-1-4-10-15)20(23)16-11-5-2-6-12-16/h1-14,19-20H", "smiles": "O=C1C=2C=CC=CC2C(=O)N1N3C(C=4C=CC=CC4)C3C=5C=CC=CC5"}, {"compound_id": 3460126, "pref_name": "7-METHOXY-8-(5-(4-METHOXYPHENYL)ISOXAZOL-3-YL)-4-METHYL-2H-CHROMEN-2-ONE", "inchikey": "YDADTXIXTPDUNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO5/c1-12-10-19(23)26-21-15(12)8-9-17(25-3)20(21)16-11-18(27-22-16)13-4-6-14(24-2)7-5-13/h4-11H,1-3H3", "smiles": "COc1ccc(cc1)c2onc(c2)c3c(OC)ccc4C(=CC(=O)Oc34)C"}, {"compound_id": 3212279, "pref_name": "4,4'-DI-TERT-BUTYLBIPHENYL", "inchikey": "CDKCEZNPAYWORX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26/c1-19(2,3)17-11-7-15(8-12-17)16-9-13-18(14-10-16)20(4,5)6/h7-14H,1-6H3", "smiles": "CC(C)(C)c1ccc(cc1)c1ccc(cc1)C(C)(C)C"}, {"compound_id": 3197614, "pref_name": "ACETAMIDE, N-(4-ETHOXY-2-NITROPHENYL)-", "inchikey": "OWIVDQQSRJCDPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4/c1-3-16-8-4-5-9(11-7(2)13)10(6-8)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)", "smiles": "CCOc1ccc(NC(=O)C)c(c1)[N+](=O)[O-]"}, {"compound_id": 3241128, "pref_name": "C13 ALCOHOL, PREDOMINATELY LINEAR 25 EO", "inchikey": "ZUXDKNHCJNQRGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C63H128O26/c1-2-3-4-5-6-7-8-9-10-11-12-14-65-16-18-67-20-22-69-24-26-71-28-30-73-32-34-75-36-38-77-40-42-79-44-46-81-48-50-83-52-54-85-56-58-87-60-62-89-63-61-88-59-57-86-55-53-84-51-49-82-47-45-80-43-41-78-39-37-76-35-33-74-31-29-72-27-25-70-23-21-68-19-17-66-15-13-64/h64H,2-63H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3230860, "pref_name": "METHYL TRICOSANOATE", "inchikey": "VORKGRIRMPBCCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-2/h3-23H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3227375, "pref_name": "DIELDRIN", "inchikey": "DFBKLUNHFCTMDC-PICURKEMSA-N", "inchi": "InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-", "smiles": "ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl"}, {"compound_id": 3453587, "pref_name": "(Z)-N-(OXAZOLIDIN-2-YLIDENE)-4-(TRIFLUOROMETHYL)ANILINE", "inchikey": "MWVQNDBNMCFZKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9F3N2O/c11-10(12,13)7-1-3-8(4-2-7)15-9-14-5-6-16-9/h1-4H,5-6H2,(H,14,15)", "smiles": "FC(F)(F)c1ccc(cc1)\\N=C/2\\NCCO2"}, {"compound_id": 3253198, "pref_name": "CEFEDROLOR", "inchikey": "RULITNAIJFZYLO-UEKVPHQBSA-N", "inchi": "InChI=1S/C16H16ClN3O5S/c1-6-5-26-15-11(14(23)20(15)12(6)16(24)25)19-13(22)10(18)7-2-3-9(21)8(17)4-7/h2-4,10-11,15,21H,5,18H2,1H3,(H,19,22)(H,24,25)/t10-,11-,15-/m1/s1", "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccc(c(c3)Cl)O)N)SC1)C(=O)O"}, {"compound_id": 3451730, "pref_name": "N-(4-CHLOROPHENYL)-4-(2-(MERCAPTOMETHYL)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "BQPFJWQGEXJOCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN6O2S/c1-13-19(21(30)26-15-9-7-14(23)8-10-15)20(27-22(31)25-13)17-11-24-18(12-32)29(17)28-16-5-3-2-4-6-16/h2-11,20,28,32H,12H2,1H3,(H,26,30)(H2,25,27,31)", "smiles": "CC1=C(C(NC(=O)N1)c2cnc(CS)n2Nc3ccccc3)C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3201723, "pref_name": "BIS(TETRAHYDROFURFURYL) ADIPATE", "inchikey": "DMNQTEVDCGAATA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O6/c17-15(21-11-13-5-3-9-19-13)7-1-2-8-16(18)22-12-14-6-4-10-20-14/h13-14H,1-12H2", "smiles": "O=C(OCC1OCCC1)CCCCC(=O)OCC2OCCC2"}, {"compound_id": 3429233, "pref_name": "2,3-DIMETHOXY-12-(2-METHYLAMINO-ETHYL)-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE", "inchikey": "BAORCAMWLWRZQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O5/c1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26/h6-10,23H,4-5,11H2,1-3H3", "smiles": "CNCCN1C(=O)c2cc(OC)c(OC)cc2c3cnc4cc5OCOc5cc4c13"}, {"compound_id": 3244365, "pref_name": "1-METHYLPIPERAZINE", "inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3", "smiles": "CN1CCNCC1"}, {"compound_id": 3197852, "pref_name": "ALPHA-DAMASCENONE", "inchikey": "JGBBQKAJVHEQJM-FNORWQNLSA-N", "inchi": "InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-9,12H,1-4H3/b7-5+", "smiles": "CC1(C)C=CC=C(C)C1C(=O)C=CC"}, {"compound_id": 3441238, "pref_name": "ETHYL 5-(3-CYCLOHEXYLTHIOUREIDO)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "FUESAAVMFILNJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N4O2S/c1-2-19-12(18)10-8-14-17-11(10)16-13(20)15-9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H3,14,15,16,17,20)", "smiles": "CCOC(=O)c1cn[nH]c1NC(=S)NC2CCCCC2"}, {"compound_id": 3432115, "pref_name": "SID22403953 ", "inchikey": "QOJUHPLKZASWIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2OS/c19-15-13-8-4-5-9-14(13)17-16(20)18(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20)", "smiles": "O=C1N(CCc2ccccc2)C(=S)Nc3ccccc13"}, {"compound_id": 3224778, "pref_name": "BICYCLO[2.2.1]HEPT-5-ENE-2,3-DIMETHANOL", "inchikey": "IGHHPVIMEQGKNE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O2/c10-4-8-6-1-2-7(3-6)9(8)5-11/h1-2,6-11H,3-5H2", "smiles": "OCC1C2C=CC(C2)C1CO"}, {"compound_id": 3209450, "pref_name": "BENZ[CD]INDOL-2(1H)-ONE", "inchikey": "GPYLCFQEKPUWLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13)", "smiles": "O=C1Nc2cccc3cccc1c23"}, {"compound_id": 3456729, "pref_name": "(S)-6-(2-HYDROXYETHYLOXY)-2,3-DIMETHOXYPHENANTHRO-[9,10-B]INDOLIZIDINE", "inchikey": "KFMHDPQGPQMNJL-HNNXBMFYSA-N", "inchi": "InChI=1S/C24H27NO4/c1-27-23-12-20-18-10-15-4-3-7-25(15)14-22(18)17-6-5-16(29-9-8-26)11-19(17)21(20)13-24(23)28-2/h5-6,11-13,15,26H,3-4,7-10,14H2,1-2H3/t15-/m0/s1", "smiles": "COc1cc2c3C[C@@H]4CCCN4Cc3c5ccc(OCCO)cc5c2cc1OC"}, {"compound_id": 3261684, "pref_name": "1,5-NAPHTHALENEDIOL, 4,8-DIAMINO-2,6-DIBROMO-", "inchikey": "HVZHDPROXKTWAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Br2N2O2/c11-3-1-5(13)7-8(9(3)15)6(14)2-4(12)10(7)16/h1-2,15-16H,13-14H2", "smiles": "Nc1cc(Br)c(O)c2c1c(O)c(Br)cc2N"}, {"compound_id": 3434951, "pref_name": "1-(3-CHLORO-1-(3-CHLORO-2-PYRIDYL)-1H-PYRAZOLE-5-CARBONYL)-3-(2-(ISOPROPYLCARBAMOYL)-6-METHYLPHENYL)THIOUREA", "inchikey": "FUUZERJUCZGVQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Cl2N6O2S/c1-11(2)25-19(30)13-7-4-6-12(3)17(13)26-21(32)27-20(31)15-10-16(23)28-29(15)18-14(22)8-5-9-24-18/h4-11H,1-3H3,(H,25,30)(H2,26,27,31,32)", "smiles": "CC(C)NC(=O)c1cccc(C)c1NC(=S)NC(=O)c2cc(Cl)nn2c3ncccc3Cl"}, {"compound_id": 3226842, "pref_name": "C8 ALCOHOL, PREDOMINATELY LINEAR, 15 EO", "inchikey": "DVZRUOZIHISFPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H78O16/c1-2-3-4-5-6-7-9-40-11-13-42-15-17-44-19-21-46-23-25-48-27-29-50-31-33-52-35-37-54-38-36-53-34-32-51-30-28-49-26-24-47-22-20-45-18-16-43-14-12-41-10-8-39/h39H,2-38H2,1H3", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3446044, "pref_name": "(S)-3-(3-(3-CHLORO-4-METHYLPHENYL)-1-(2-HYDROXYBENZYL)UREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "GXXAFVNTUOARBJ-GPDNFFQDSA-N", "inchi": "InChI=1S/C26H32ClN3O7/c1-14-9-10-16(11-17(14)27)29-25(33)30(13-15-7-5-6-8-19(15)31)18(12-20(28)32)21-22(34-4)23-24(35-21)37-26(2,3)36-23/h5-11,18,21-24,31H,12-13H2,1-4H3,(H2,28,32)(H,29,33)/t18-,21+,22-,23+,24+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(Cc3ccccc3O)C(=O)Nc4ccc(C)c(Cl)c4"}, {"compound_id": 3436753, "pref_name": "5-(4-BROMOPHENYL)-3-METHYL-7-(1-METHYL-1H-PYRROL-2-YL)-[1,2,4]TRIAZOLO[4,3-A]PYRIDINE-8-CARBONITRILE", "inchikey": "YHWXQJBMDPOAMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14BrN5/c1-12-22-23-19-16(11-21)15(17-4-3-9-24(17)2)10-18(25(12)19)13-5-7-14(20)8-6-13/h3-10H,1-2H3", "smiles": "Cc1nnc2c(C#N)c(cc(c3ccc(Br)cc3)n12)c4cccn4C"}, {"compound_id": 3435367, "pref_name": "4-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BUT-2-ENYLOXY)PHENYL DIMETHYLCARBAMATE", "inchikey": "RHTNJASCYBJUGD-ONEGZZNKSA-N", "inchi": "InChI=1S/C20H20F3NO4/c1-24(2)19(25)28-18-11-9-17(10-12-18)27-14-4-3-13-26-16-7-5-15(6-8-16)20(21,22)23/h3-12H,13-14H2,1-2H3/b4-3+", "smiles": "CN(C)C(=O)Oc1ccc(OC\\C=C\\COc2ccc(cc2)C(F)(F)F)cc1"}, {"compound_id": 3249027, "pref_name": "G-TRIDECALACTONE", "inchikey": "JKAJPOOMLFHWAY-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC1CCC(O1)=O"}, {"compound_id": 3439107, "pref_name": "N-(4-CHLOROBENZOYL)-3-(2,4-DIMETHOXYPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-THIOCARBOXAMIDE", "inchikey": "GKYWBTUYGYHYRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22ClN3O3S/c1-31-19-12-13-20(22(14-19)32-2)23-21(16-6-4-3-5-7-16)15-29(28-23)25(33)27-24(30)17-8-10-18(26)11-9-17/h3-14,21H,15H2,1-2H3,(H,27,30,33)", "smiles": "COc1ccc(C2=NN(CC2c3ccccc3)C(=S)NC(=O)c4ccc(Cl)cc4)c(OC)c1"}, {"compound_id": 3446598, "pref_name": "3-CHLORO-N2-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-N6,N6-DIMETHYL-5-(TRIFLUOROMETHYL)PYRIDINE-2,6-DIAMINE", "inchikey": "IQWKYBOMDVHGMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2F6N5O4/c1-26(2)13-6(15(21,22)23)3-7(16)12(25-13)24-10-8(27(29)30)4-5(14(18,19)20)9(17)11(10)28(31)32/h3-4H,1-2H3,(H,24,25)", "smiles": "CN(C)c1nc(Nc2c(cc(c(Cl)c2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])c(Cl)cc1C(F)(F)F"}, {"compound_id": 3433431, "pref_name": "TETRAHYDROFURAN-3-CARBALDEHYDE", "inchikey": "GSUBXIVOZXWGKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c6-3-5-1-2-7-4-5/h3,5H,1-2,4H2", "smiles": "O=CC1CCOC1"}, {"compound_id": 3454384, "pref_name": "2-ETHOXY-4-(METHYLTHIO)-6-(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "QNQDPCGNJSRHJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8Cl3N3OS/c1-3-14-5-11-4(7(8,9)10)12-6(13-5)15-2/h3H2,1-2H3", "smiles": "CCOc1nc(SC)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3226157, "pref_name": "5,6,10,16-TETRAHYDROXY-2,3-EPOXYGRAYANOTOXAN-7-YL ACETATE (LYONIOL-A)", "inchikey": "IONWCZKSTMAXMV-CRRNJOFASA-N", "inchi": "InChI=1S/C22H34O7/c1-10(23)28-17-15(24)22(27)14(13-16(29-13)18(22,2)3)20(5,26)12-7-6-11-8-21(12,17)9-19(11,4)25/h11-17,24-27H,6-9H2,1-5H3/t11-,12+,13+,14+,15-,16+,17-,19-,20-,21-,22+/m1/s1", "smiles": "CC(=O)O[C@@H]1[C@H]([C@]2([C@@H]([C@H]3[C@@H](C2(C)C)O3)[C@]([C@H]4[C@]15C[C@@H](CC4)[C@](C5)(C)O)(C)O)O)O"}, {"compound_id": 3234826, "pref_name": "3-ETHYL-2-METHYLNAPHTHO[2,1-D]THIAZOLIUM TOLUENE-P-SULPHONATE", "inchikey": "ZHJSCTBAIQQVLN-UHFFFAOYSA-M", "inchi": "InChI=1/C14H14NS.C7H8O3S/c1-3-15-10(2)16-14-12-7-5-4-6-11(12)8-9-13(14)15;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "CC[n+]1c(C)sc2c3ccccc3ccc12.Cc4ccc(cc4)S(=O)(=O)[O-]"}, {"compound_id": 3445641, "pref_name": "8-AMINO-7-PHENYL-7,11-DIHYDRO-10H-PYRIMIDO[50,40:5,6]PYRANO[3,2-H]QUINOLINE-10-THIONE", "inchikey": "BJBRFIFLMOWOLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N4OS/c21-18-15-14(11-5-2-1-3-6-11)13-9-8-12-7-4-10-22-16(12)17(13)25-19(15)24-20(26)23-18/h1-10,14H,(H3,21,23,24,26)", "smiles": "NC1=NC(=S)NC2=C1C(c3ccccc3)c4ccc5cccnc5c4O2"}, {"compound_id": 3207247, "pref_name": "1,2,6-TRIS-O-(3-NITROPROPANOYL)HEXOPYRANOSE (KARAKIN)", "inchikey": "CNURKUNYCXCBEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2", "smiles": "C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O)O"}, {"compound_id": 3443582, "pref_name": "6-(3-(2-CHLOROPHENYL)-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE", "inchikey": "KCLDAHUBHADWNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13ClN4O/c22-17-9-5-4-8-16(17)20-25-23-13-26(20)15-10-11-18-19(12-15)27-21(24-18)14-6-2-1-3-7-14/h1-13H", "smiles": "Clc1ccccc1c2nncn2c3ccc4nc(oc4c3)c5ccccc5"}, {"compound_id": 3198477, "pref_name": "BENZENEACETIC ACID, .ALPHA.-METHYL-", "inchikey": "YPGCWEMNNLXISK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)", "smiles": "CC(C(O)=O)c1ccccc1"}, {"compound_id": 3251877, "pref_name": "HIPPURIC ACID, O-IODO-(131)I-, MONOSODIUM SALT", "inchikey": "CORFWQGVBFFZHF-AKGSDVBQSA-N", "inchi": "InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)/i10+4", "smiles": "[Na+].[O-]C(=O)CNC(=O)c1ccccc1[131I]"}, {"compound_id": 3456374, "pref_name": "(E)-1-(5-BUTYLPYRAZIN-2-YL)-3-(2-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "IXODMMTUVWZWER-MDZDMXLPSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-2-3-7-14-11-19-15(12-18-14)17(21)10-9-13-6-4-5-8-16(13)20/h4-6,8-12,20H,2-3,7H2,1H3/b10-9+", "smiles": "CCCCc1cnc(cn1)C(=O)\\C=C\\c2ccccc2O"}, {"compound_id": 3242043, "pref_name": "COPPER SULPHATE", "inchikey": "ARUVKPQLZAKDPS-UHFFFAOYSA-L", "inchi": "InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "smiles": "[Cu++].[O-]S([O-])(=O)=O"}, {"compound_id": 3200852, "pref_name": "ETHANOL, 2-[(2-METHYLPHENYL)AMINO]-", "inchikey": "DHZZPKMVVSTYLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-8-4-2-3-5-9(8)10-6-7-11/h2-5,10-11H,6-7H2,1H3", "smiles": "Cc1c(NCCO)cccc1"}, {"compound_id": 3192813, "pref_name": "4-METHYL-2-(1-METHYLPROPYL)-1,3-DIOXANE", "inchikey": "FPTZRJSOBHEGPH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-4-7(2)9-10-6-5-8(3)11-9/h7-9H,4-6H2,1-3H3", "smiles": "O1CCC(OC1C(C)CC)C"}, {"compound_id": 3262434, "pref_name": "PHENESTERIN", "inchikey": "SPJCRMJCFSJKDE-ZWBUGVOYSA-N", "inchi": "InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3/t28-,32+,33+,34-,35+,36+,38+,39-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl"}, {"compound_id": 3203067, "pref_name": "MC-NFKABA", "inchikey": "USXZNWBTSVNVRL-NHEVINJRSA-N", "inchi": "InChI=1S/C52H68N8O14/c1-10-36-49(68)56-37(21-20-28(2)24-29(3)42(74-9)25-34-16-12-11-13-17-34)30(4)45(64)57-39(51(70)71)22-23-43(63)60(8)33(7)48(67)54-32(6)47(66)58-40(26-41(62)35-18-14-15-19-38(35)53-27-61)50(69)59-44(52(72)73)31(5)46(65)55-36/h11-21,24,27,29-32,36-37,39-40,42,44H,7,10,22-23,25-26H2,1-6,8-9H3,(H,53,61)(H,54,67)(H,55,65)(H,56,68)(H,57,64)(H,58,66)(H,59,69)(H,70,71)(H,72,73)/b21-20+,28-24+/t29-,30-,31-,32+,36-,37-,39+,40-,42-,44+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CC)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C(C=CC=C3)=C3NC=O)=O)=O)=O)=O)=O"}, {"compound_id": 3235300, "pref_name": "TOSUFLOXACIN", "inchikey": "WUWFMDMBOJLQIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)", "smiles": "c1cc(c(cc1F)F)n2cc(c(=O)c3c2nc(c(c3)F)N4CCC(C4)N)C(=O)O"}, {"compound_id": 3237333, "pref_name": "TILSUPROST", "inchikey": "TUOQTRVLPKMMDB-YSVNEXHHSA-N", "inchi": "InChI=1S/C20H33NO4S/c1-3-4-5-7-14(22)9-10-15-16-12-19(21-17(16)13-18(15)23)26-11-6-8-20(24)25-2/h9-10,14-18,22-23H,3-8,11-13H2,1-2H3/b10-9+/t14-,15+,16+,17-,18+/m1/s1", "smiles": "CCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@H]2N=C(C[C@@H]12)SCCCC(=O)OC"}, {"compound_id": 3213056, "pref_name": "ETHYL PROPIONATE", "inchikey": "FKRCODPIKNYEAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3", "smiles": "CCOC(=O)CC"}, {"compound_id": 2319131, "pref_name": "DOCONEXENT", "inchikey": "MBMBGCFOFBJSGT-KUBAVDMBSA-N", "inchi": "InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-", "smiles": "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O"}, {"compound_id": 3453656, "pref_name": "ISOPROPYL 3-(4-ISOPROPYLPHENYL)ACRYLATE", "inchikey": "ZXWJOCNGCUPEMH-JXMROGBWSA-N", "inchi": "InChI=1S/C15H20O2/c1-11(2)14-8-5-13(6-9-14)7-10-15(16)17-12(3)4/h5-12H,1-4H3/b10-7+", "smiles": "CC(C)OC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3428911, "pref_name": "N-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-4-METHYL-BENZENESULFONAMIDE ", "inchikey": "CIOKNOBIWDNROB-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H32N6O3S/c1-3-4-7-26-17-16-25(20-32-41(39,40)27-18-10-22(2)11-19-27)31(38)37(26)21-23-12-14-24(15-13-23)28-8-5-6-9-29(28)30-33-35-36-34-30/h5-6,8-19,32H,3-4,7,20-21H2,1-2H3,(H,33,34,35,36)", "smiles": "CCCCC1=CC=C(CNS(=O)(=O)c2ccc(C)cc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3258663, "pref_name": "TRAMADOL MET 8 -297", "inchikey": "YPZTVDMWRAUEBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27NO4/c1-17(2)10-11-6-4-5-7-16(11,20)13-8-12(21-3)9-14(18)15(13)19/h8-9,11,14-15,18-20H,4-7,10H2,1-3H3", "smiles": "C1(C(CN(C)C)CCCC1)(O)C2=CC(OC)=CC(O)C2O"}, {"compound_id": 3262253, "pref_name": "TETRAPROPYLAMMONIUM HYDROXIDE", "inchikey": "LPSKDVINWQNWFE-UHFFFAOYSA-M", "smiles": "[O-H].CCC[N+](CCC)(CCC)CCC"}, {"compound_id": 3450617, "pref_name": "4-NITRO-N-(4-NITRO-2-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "FIXONBUFLFOCSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F3N3O6S/c14-13(15,16)11-7-9(19(22)23)3-6-12(11)17-26(24,25)10-4-1-8(2-5-10)18(20)21/h1-7,17H", "smiles": "[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 3221548, "pref_name": "2-BROMOBIPHENYL (PBB 1)", "inchikey": "KTADSLDAUJLZGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Br/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H", "smiles": "Brc1c(cccc1)c1ccccc1"}, {"compound_id": 3455493, "pref_name": "1,1'-(HEXANE-1,6-DIYL)BIS(3-((2-CHLOROTHIAZOL-5-YL)METHYL)-2'-NITROGUANIDINE)", "inchikey": "DIEGDMRCYRXPOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22Cl2N10O4S2/c17-13-21-7-11(33-13)9-23-15(25-27(29)30)19-5-3-1-2-4-6-20-16(26-28(31)32)24-10-12-8-22-14(18)34-12/h7-8H,1-6,9-10H2,(H2,19,23,25)(H2,20,24,26)", "smiles": "[O-][N+](=O)\\N=C(/NCCCCCCN\\C(=N\\[N+](=O)[O-])\\NCc1cnc(Cl)s1)\\NCc2cnc(Cl)s2"}, {"compound_id": 3437216, "pref_name": "DIETHYL 2, 6-DIMETHYL-4-(6-METHYL-4-OXO-4H-PYRAN-2-YL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "QXWLIKHIDHUUKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO6/c1-6-24-18(22)15-11(4)20-12(5)16(19(23)25-7-2)17(15)14-9-13(21)8-10(3)26-14/h8-9,17,20H,6-7H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1C2=CC(=O)C=C(C)O2)C(=O)OCC)C"}, {"compound_id": 3234286, "pref_name": "PICROPODOPHYLLIN", "inchikey": "YJGVMLPVUAXIQN-HAEOHBJNSA-N", "inchi": "InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]1[C@H]2[C@H](COC2=O)[C@@H](O)c2cc3OCOc3cc12"}, {"compound_id": 3430270, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-(2-FLUORO-5-METHYLPHENYL)UREA", "inchikey": "XBIBNHNLAZMICE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FN6O/c1-11-2-7-15(21)16(10-11)25-20(28)24-13-5-3-12(4-6-13)14-8-9-23-19-17(14)18(22)26-27-19/h2-10H,1H3,(H2,24,25,28)(H3,22,23,26,27)", "smiles": "Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3ccnc4[nH]nc(N)c34)c1"}, {"compound_id": 2127425, "pref_name": "MOLSIDOMINE", "inchikey": "XLFWDASMENKTKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3", "smiles": "CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1"}, {"compound_id": 3255581, "pref_name": "DIETHYL(3-(((HEPTADECAFLUOROISOOCTYL)SULPHONYL)AMINO)PROPYL)METHYLAMMONIUM IODIDE", "inchikey": "GFKVYUIOBFJCSX-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H20F17N2O2S/c1-4-35(3,5-2)8-6-7-34-38(36,37)16(32,33)13(24,25)12(22,23)11(20,21)10(18,19)9(17,14(26,27)28)15(29,30)31/h34H,4-8H2,1-3H3/q+1", "smiles": "[I-].CC[N+](C)(CC)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3443427, "pref_name": "(E)-3-(4-AMINOPHENYL)-1-(2,5-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "TYUDAJSVLOEMSQ-WEVVVXLNSA-N", "inchi": "InChI=1S/C17H17NO3/c1-20-14-8-10-17(21-2)15(11-14)16(19)9-5-12-3-6-13(18)7-4-12/h3-11H,18H2,1-2H3/b9-5+", "smiles": "COc1ccc(OC)c(c1)C(=O)\\C=C\\c2ccc(N)cc2"}, {"compound_id": 3256783, "pref_name": "3,3'-((1-METHYLETHYLIDENE)BIS(4,1-PHENYLENEOXY))DIPROPIONODIHYDRAZIDE", "inchikey": "YKSZMVCZMGLZSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N4O4/c1-21(2,15-3-7-17(8-4-15)28-13-11-19(26)24-22)16-5-9-18(10-6-16)29-14-12-20(27)25-23/h3-10H,11-14,22-23H2,1-2H3,(H,24,26)(H,25,27)", "smiles": "CC(C)(c1ccc(OCCC(=O)NN)cc1)c1ccc(OCCC(=O)NN)cc1"}, {"compound_id": 3256660, "pref_name": "3-(P-FLUOROPHENYL)-3-PHENYLPROPIONIC ACID", "inchikey": "NKBOILGAWSETPR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H13FO2/c16-13-8-6-12(7-9-13)14(10-15(17)18)11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)", "smiles": "O=C(O)CC(C=1C=CC=CC1)C2=CC=C(F)C=C2"}, {"compound_id": 3233619, "pref_name": "PHOSPHOROTHIOIC ACID, O,O-BIS(2-METHYLPROPYL) ESTER, SODIUM SALT", "inchikey": "VVTVDXPOGQYVFX-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H19O3PS/c1-7(2)5-10-12(9,13)11-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,13)", "smiles": "[Na+].CC(C)COP(=S)(O)OCC(C)C"}, {"compound_id": 3447614, "pref_name": "(3AR,5S,6AR)-5-CYCLOHEXYL-3A-HYDROXYTETRAHYDROFURO[2,3-B]FURAN-2(6AH)-ONE", "inchikey": "LSGYSFZCXHBVEK-MVWJERBFSA-N", "inchi": "InChI=1S/C12H18O4/c13-10-7-12(14)6-9(15-11(12)16-10)8-4-2-1-3-5-8/h8-9,11,14H,1-7H2/t9-,11+,12+/m0/s1", "smiles": "O[C@@]12C[C@H](O[C@@H]1OC(=O)C2)C3CCCCC3"}, {"compound_id": 3433934, "pref_name": "(E)-4-ETHOXY-4-OXOBUT-2-EN-2-YL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE", "inchikey": "GMOUDZKUTPVKQF-DHZHZOJOSA-N", "inchi": "InChI=1S/C20H15ClF3NO7/c1-3-30-18(26)8-11(2)31-19(27)14-10-13(5-6-16(14)25(28)29)32-17-7-4-12(9-15(17)21)20(22,23)24/h4-10H,3H2,1-2H3/b11-8+", "smiles": "CCOC(=O)\\C=C(/C)\\OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3428019, "pref_name": "N-[2-(4-BENZYL-PIPERAZIN-1-YL)-ETHYL]-2-CHLORO-BENZAMIDE ", "inchikey": "SPTDHEOVEZUOPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3O/c21-19-9-5-4-8-18(19)20(25)22-10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)", "smiles": "Clc1ccccc1C(=O)NCCN2CCN(Cc3ccccc3)CC2"}, {"compound_id": 3249661, "pref_name": "ETOLOXAMINE", "inchikey": "BPXIOWINQPQVOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-13-9-8-12-18(19)16-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3", "smiles": "CCN(CC)CCOc1ccccc1Cc1ccccc1"}, {"compound_id": 3428023, "pref_name": "N-(2-CHLOROPHENYL)-3-(3,4-DIHYDRO-1H-PYRAZINO[1,2-B]ISOQUINOLIN-2(6H,11H,11AH)-YL)PROPANAMIDE ", "inchikey": "MYTMQSRFTOIQNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24ClN3O/c22-19-7-3-4-8-20(19)23-21(26)9-10-24-11-12-25-14-17-6-2-1-5-16(17)13-18(25)15-24/h1-8,18H,9-15H2,(H,23,26)", "smiles": "Clc1ccccc1NC(=O)CCN2CCN3Cc4ccccc4CC3C2"}, {"compound_id": 3254595, "pref_name": "2-PROPANONE, O-METHYLOXIME", "inchikey": "QMOLZSLXSAVSPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO/c1-4(2)5-6-3/h1-3H3", "smiles": "CON=C(C)C"}, {"compound_id": 3206023, "pref_name": "ETHENAMINE, N-METHYL-N-NITROSO-", "inchikey": "MFCHWYSOGVAXNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O/c1-3-6(2)4-5-7/h3H,1,4H2,2H3", "smiles": "CN(CN=O)C=C"}, {"compound_id": 3436907, "pref_name": "1-(2-PHENYL-2-(2-PHENYLHYDRAZONO)ETHYL)-1H-IMIDAZOLE", "inchikey": "AYKKVYQBNCOUAP-JZJYNLBNSA-N", "inchi": "InChI=1S/C17H16N4/c1-3-7-15(8-4-1)17(13-21-12-11-18-14-21)20-19-16-9-5-2-6-10-16/h1-12,14,19H,13H2/b20-17-", "smiles": "C(\\C(=N\\Nc1ccccc1)\\c2ccccc2)n3ccnc3"}, {"compound_id": 3207576, "pref_name": "LEUCOGENTIAN VIOLET", "inchikey": "OAZWDJGLIYNYMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3", "smiles": "CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C"}, {"compound_id": 3430177, "pref_name": "2-(2-(3-CHLORO-2-METHYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "SXGVBCNPMLHVFO-FLFQWRMESA-N", "inchi": "InChI=1S/C21H22ClN3OS/c1-4-15-8-10-16(11-9-15)23-20(26)12-17-13-27-21(25(17)3)24-19-7-5-6-18(22)14(19)2/h5-11,13H,4,12H2,1-3H3,(H,23,26)/b24-21-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3cccc(Cl)c3C)\\N2C)cc1"}, {"compound_id": 3256671, "pref_name": "TEROFENAMATE", "inchikey": "FRQSLQPWXFAJFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2NO3/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19/h4-9,20H,3,10H2,1-2H3", "smiles": "CCOCOC(=O)c1ccccc1Nc1c(Cl)c(C)ccc1Cl"}, {"compound_id": 3439656, "pref_name": "N'-(4-FLUOROBENZYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "AKFCLOUZDWFKBC-LZYBPNLTSA-N", "inchi": "InChI=1S/C14H15FN4O2/c1-10-2-7-14(21)19(18-10)9-13(20)17-16-8-11-3-5-12(15)6-4-11/h3-6,8H,2,7,9H2,1H3,(H,17,20)/b16-8+", "smiles": "CC1=NN(CC(=O)N\\N=C\\c2ccc(F)cc2)C(=O)CC1"}, {"compound_id": 3235845, "pref_name": "SCIRPENE", "inchikey": "LZAJKCZTKKKZNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3", "smiles": "CC1=CC2OC3CCC(C)(C33CO3)C2(C)CC1"}, {"compound_id": 3241233, "pref_name": "4-BROMOPHTHALIC ANHYDRIDE", "inchikey": "BCKVHOUUJMYIAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H", "smiles": "Brc1cc2c(cc1)C(=O)OC2=O"}, {"compound_id": 3212946, "pref_name": "1H-2,3-BENZOTHIAZIN-4(3H)-ONE 2,2-DIOXIDE", "inchikey": "UYXCSOAMZMOWRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO3S/c10-8-7-4-2-1-3-6(7)5-13(11,12)9-8/h1-4H,5H2,(H,9,10)", "smiles": "O=C1NS(=O)(=O)Cc2c1cccc2"}, {"compound_id": 3231956, "pref_name": "BENZALDEHYDE, 2-HYDROXY-5-NONYL-", "inchikey": "JYWIGMQDJSGOMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-14-10-11-16(18)15(12-14)13-17/h10-13,18H,2-9H2,1H3", "smiles": "CCCCCCCCCc1cc(C=O)c(O)cc1"}, {"compound_id": 3453459, "pref_name": "3,7-DIMETHYLOCT-6-ENYL 3-(4-CHLOROPHENYL)ACRYLATE", "inchikey": "JPGHYEGPCRCEHW-FMIVXFBMSA-N", "inchi": "InChI=1S/C19H25ClO2/c1-15(2)5-4-6-16(3)13-14-22-19(21)12-9-17-7-10-18(20)11-8-17/h5,7-12,16H,4,6,13-14H2,1-3H3/b12-9+", "smiles": "CC(CCOC(=O)\\C=C\\c1ccc(Cl)cc1)CCC=C(C)C"}, {"compound_id": 3225292, "pref_name": "STANNANE, [(DODECENYLSUCCINOYL)DIOXY]BIS[TRIBUTYL-", "inchikey": "VJYUIVXVEDUIPZ-YPWMFNLASA-L", "inchi": "InChI=1S/C16H28O4.6C4H9.2Sn/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;6*1-3-4-2;;/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);6*1,3-4H2,2H3;;/q;;;;;;;2*+1/p-2/b12-11+;;;;;;;;", "smiles": "CCCCCCCCCC/C=C/C(CC([O]|[Sn](CCCC)(CCCC)CCCC)=O)C([O]|[Sn](CCCC)(CCCC)CCCC)=O"}, {"compound_id": 3453621, "pref_name": "TRANS-CARPROPAMID", "inchikey": "RXDMAYSSBPYBFW-ISTVAULSSA-N", "inchi": "InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10+,14-/m1/s1", "smiles": "CC[C@@]1([C@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c2ccc(Cl)cc2"}, {"compound_id": 3252109, "pref_name": "4-METHOXY-1-NAPHTHONITRILE", "inchikey": "FRCZUGOIGNQOID-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-7H,1H3", "smiles": "COc1c2ccccc2c(cc1)C#N"}, {"compound_id": 2122901, "pref_name": "ALCAFTADINE", "inchikey": "MWTBKTRZPHJQLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3", "smiles": "CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1"}, {"compound_id": 3216724, "pref_name": "CAMPESTEROL", "inchikey": "SGNBVLSWZMBQTH-PODYLUTMSA-N", "inchi": "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1", "smiles": "CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3450932, "pref_name": "3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)-1-(PROP-2-YNYL)PYRIDINIUM BROMIDE", "inchikey": "AYEBJUJWXCVTTE-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H10N3S.BrH/c1-3-6-14-7-4-5-10(8-14)11-12-9(2)13-15-11;/h1,4-5,7-8H,6H2,2H3;1H/q+1;/p-1", "smiles": "[Br-].Cc1nsc(n1)c2ccc[n+](CC#C)c2"}, {"compound_id": 2324905, "pref_name": "JDTIC", "inchikey": "ZLVXBBHTMQJRSX-VMGNSXQWSA-N", "inchi": "InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1", "smiles": "CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1"}, {"compound_id": 3207058, "pref_name": "ETHYL CIS-4-[(4-AMINO-5-CHLORO-2-METHOXYBENZOYL)AMINO]-3-METHOXYPIPERIDINE-1-CARBOXYLATE", "inchikey": "VRLUWZOUAURBSK-HIFRSBDPSA-N", "inchi": "InChI=1/C17H24ClN3O5/c1-4-26-17(23)21-6-5-13(15(9-21)25-3)20-16(22)10-7-11(18)12(19)8-14(10)24-2/h7-8,13,15H,4-6,9,19H2,1-3H3,(H,20,22)", "smiles": "O=C(OCC)N1CCC(NC(=O)C=2C=C(Cl)C(N)=CC2OC)C(OC)C1"}, {"compound_id": 3197548, "pref_name": "(3R-(3ALPHA,3ABETA,7BETA,8AALPHA))-1-(2,3,4,7,8,8A-HEXAHYDRO-3,8,8-TRIMETHYL-1H-3A,7-METHANOAZULEN-6-YL)ACETONE", "inchikey": "PXXHMYGUMPKTPF-LDXOSZSPSA-N", "inchi": "InChI=1S/C17H26O/c1-11-5-6-15-16(3,4)14-10-17(11,15)8-7-13(14)9-12(2)18/h7,11,14-15H,5-6,8-10H2,1-4H3/t11-,14+,15+,17+/m0/s1", "smiles": "C[C@H]1CC[C@@H]2C(C)(C)[C@@H]3C[C@]12CC=C3CC(C)=O"}, {"compound_id": 3246702, "pref_name": "PYRIMINOBAC-METHYL", "inchikey": "USSIUIGPBLPCDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+", "smiles": "CON=C(C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC"}, {"compound_id": 3244614, "pref_name": "[D-ASP3,ADMADDA5,(E/Z)-DHB7]MC\u2010LR", "inchikey": "LTHMLXBUIQLYAJ-HUBHJHLRSA-N", "inchi": "InChI=1S/C49H72N10O13/c1-9-33-44(65)53-30(7)43(64)58-37(22-26(2)3)46(67)59-38(48(70)71)25-41(62)55-35(16-13-21-52-49(50)51)45(66)56-34(29(6)42(63)57-36(47(68)69)19-20-40(61)54-33)18-17-27(4)23-28(5)39(72-31(8)60)24-32-14-11-10-12-15-32/h9-12,14-15,17-18,23,26,28-30,34-39H,13,16,19-22,24-25H2,1-8H3,(H,53,65)(H,54,61)(H,55,62)(H,56,66)(H,57,63)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,27-23+,33-9?/t28-,29-,30+,34-,35-,36+,37-,38+,39-/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=CC)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O"}, {"compound_id": 3253784, "pref_name": "3-PYRIDINECARBOXYLIC ACID, 4-CYCLOHEXYL-2-(1,1-DIMETHYLETHYL)PHENYL ESTER", "inchikey": "IKARRQFFZRTPEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO2/c1-22(2,3)19-14-17(16-8-5-4-6-9-16)11-12-20(19)25-21(24)18-10-7-13-23-15-18/h7,10-16H,4-6,8-9H2,1-3H3", "smiles": "CC(C)(C)c1c(OC(=O)c2cccnc2)ccc(c1)C1CCCCC1"}, {"compound_id": 3434468, "pref_name": "(S,E)-METHYL-3-METHYL-2-(1-(6-METHYL-2,4-DIOXO-2H-PYRAN-3(4H)-YLIDENE)ETHYLAMINO)BUTANOATE", "inchikey": "FFQBMIOJCWAKSM-ZKQHCESOSA-N", "inchi": "InChI=1S/C14H19NO5/c1-7(2)12(14(18)19-5)15-9(4)11-10(16)6-8(3)20-13(11)17/h6-7,12,15H,1-5H3/b11-9+/t12-/m0/s1", "smiles": "COC(=O)[C@@H](N\\C(=C/1\\C(=O)OC(=CC1=O)C)\\C)C(C)C"}, {"compound_id": 3460567, "pref_name": "N-(6-CHLOROBENZO[D]THIAZOL-2-YL)-5-(2-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-AMINE", "inchikey": "GPHNZLFLUBUWIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl2N4OS/c16-8-5-6-11-12(7-8)23-15(18-11)19-14-21-20-13(22-14)9-3-1-2-4-10(9)17/h1-7H,(H,18,19,21)", "smiles": "Clc1ccc2nc(Nc3oc(nn3)c4ccccc4Cl)sc2c1"}, {"compound_id": 3199005, "pref_name": "BENZENE, 1-BROMO-4-IODO-", "inchikey": "UCCUXODGPMAHRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrI/c7-5-1-3-6(8)4-2-5/h1-4H", "smiles": "Brc1ccc(I)cc1"}, {"compound_id": 3214007, "pref_name": "N-[5-[[4-[2,4-BIS(TERT-PENTYL)PHENOXY]-1-OXOBUTYL]AMINO]-2-CHLOROPHENYL]-3-CHLORO-A-(2,2-DIMETHYLPROPIONYL)-1H-1,2,4-TRIAZOL-1-ACETAMIDE", "inchikey": "ATJHJQBHCWMUBT-UHFFFAOYSA-N", "inchi": "InChI=1/C35H47Cl2N5O4/c1-10-34(6,7)22-14-17-27(24(19-22)35(8,9)11-2)46-18-12-13-28(43)39-23-15-16-25(36)26(20-23)40-31(45)29(30(44)33(3,4)5)42-21-38-32(37)41-42/h14-17,19-21,29H,10-13,18H2,1-9H3,(H,39,43)(H,40,45)", "smiles": "O=C(NC1=CC=C(Cl)C(=C1)NC(=O)C(C(=O)C(C)(C)C)N2N=C(Cl)N=C2)CCCOC3=CC=C(C=C3C(C)(C)CC)C(C)(C)CC"}, {"compound_id": 3232107, "pref_name": "TRANS-4'-CYANO[1,1'-BIPHENYL]-4-YL 4-ETHYLCYCLOHEXANECARBOXYLATE", "inchikey": "OYZITXKNUGHHKV-UHFFFAOYSA-N", "inchi": "InChI=1/C22H23NO2/c1-2-16-3-9-20(10-4-16)22(24)25-21-13-11-19(12-14-21)18-7-5-17(15-23)6-8-18/h5-8,11-14,16,20H,2-4,9-10H2,1H3", "smiles": "N#CC=1C=CC(=CC1)C2=CC=C(OC(=O)C3CCC(CC)CC3)C=C2"}, {"compound_id": 3454895, "pref_name": "N2-(2,5-DIMETHYLPHENYL)-N3-ISOPENTYL-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "MIOOXNLKTPDCGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N4O2/c1-12(2)9-10-22-20(26)18-19(24-16(6)15(5)23-18)21(27)25-17-11-13(3)7-8-14(17)4/h7-8,11-12H,9-10H2,1-6H3,(H,22,26)(H,25,27)", "smiles": "CC(C)CCNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3235609, "pref_name": "BENZENESULFONIC ACID, 2,2'-(1,2-ETHENEDIYL)BIS[5-[[4-[(3-AMINO-3-OXOPROPYL)(2-HYDROXYETHYL)AMINO]-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-", "inchikey": "FYHAKIYWVTVEOS-VAWYXSNFSA-N", "inchi": "InChI=1S/C42H46N14O10S2/c43-35(59)17-19-55(21-23-57)41-51-37(45-29-7-3-1-4-8-29)49-39(53-41)47-31-15-13-27(33(25-31)67(61,62)63)11-12-28-14-16-32(26-34(28)68(64,65)66)48-40-50-38(46-30-9-5-2-6-10-30)52-42(54-40)56(22-24-58)20-18-36(44)60/h1-16,25-26,57-58H,17-24H2,(H2,43,59)(H2,44,60)(H,61,62,63)(H,64,65,66)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b12-11+", "smiles": "NC(=O)CCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(n4)N(CCO)CCC(N)=O)cc3S(O)(=O)=O)c(c2)S(O)(=O)=O)n1"}, {"compound_id": 2320721, "pref_name": "NOLPITANTIUM", "inchikey": "RPDFDSQFBCJTDY-GAQXSTBRSA-N", "inchi": "InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1", "smiles": "CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1"}, {"compound_id": 3236553, "pref_name": "15-AMINO-4,7,10,13-TETRAAZAPENTADECAN-2-OL", "inchikey": "LQZFWZLHIHJDMC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H29N5O/c1-11(17)10-16-9-8-15-7-6-14-5-4-13-3-2-12/h11,13-17H,2-10,12H2,1H3", "smiles": "OC(C)CNCCNCCNCCNCCN"}, {"compound_id": 2128585, "pref_name": "UBROGEPANT", "inchikey": "DDOOFTLHJSMHLN-ZQHRPCGSSA-N", "inchi": "InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1", "smiles": "C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F"}, {"compound_id": 3447720, "pref_name": "N-ACETYL-3-CYCLOPROPYL-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "KUTOUZDUBRALNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31N3O4/c1-5-29-12-10-18-6-9-22(16(2)14-18)30-13-11-26(17(3)27)23(28)21-15-20(19-7-8-19)24-25(21)4/h6,9,14-15,19H,5,7-8,10-13H2,1-4H3", "smiles": "CCOCCc1ccc(OCCN(C(=O)C)C(=O)c2cc(nn2C)C3CC3)c(C)c1"}, {"compound_id": 3230241, "pref_name": "FOSINOPRILIC ACID", "inchikey": "WOIWWYDXDVSWAZ-RTWAWAEBSA-N", "inchi": "InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1", "smiles": "OC(=O)[C@@H]1C[C@H](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCCC3"}, {"compound_id": 3225357, "pref_name": "PHENYL BUTYRATE", "inchikey": "IGVPBCZDHMIOJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3", "smiles": "CCCC(=O)Oc1ccccc1"}, {"compound_id": 3430658, "pref_name": "7-(2-(METHOXYIMINO)-2-PHENYLETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "CYYNZVWMALYLLY-DAFNUICNSA-N", "inchi": "InChI=1S/C24H19NO4/c1-27-25-21(17-8-4-2-5-9-17)16-28-19-12-13-20-22(26)15-23(29-24(20)14-19)18-10-6-3-7-11-18/h2-15H,16H2,1H3/b25-21-", "smiles": "CO\\N=C(\\COc1ccc2C(=O)C=C(Oc2c1)c3ccccc3)/c4ccccc4"}, {"compound_id": 3243015, "pref_name": "1,1,1,3,3-PENTAFLUOROBUTANE", "inchikey": "WZLFPVPRZGTCKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5F5/c1-3(5,6)2-4(7,8)9/h2H2,1H3", "smiles": "CC(F)(F)CC(F)(F)F"}, {"compound_id": 2322023, "pref_name": "LANOPEPDEN", "inchikey": "SWHNZGMQMGFQGW-MSOLQXFVSA-N", "inchi": "InChI=1S/C22H34FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26)/t17-,18+/m1/s1", "smiles": "Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOC[C@@H]3C2)n1"}, {"compound_id": 3212377, "pref_name": "AMINES, TALLOW, 7+7 EO (R=H)", "inchikey": "SWPKFKWYMSGAKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H59NO14/c30-3-7-34-11-15-38-19-23-42-27-25-40-21-17-36-13-9-32-5-1-29-2-6-33-10-14-37-18-22-41-26-28-43-24-20-39-16-12-35-8-4-31/h29-31H,1-28H2", "smiles": "OCCOCCOCCOCCOCCOCCOCCNCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3218722, "pref_name": "BENZONITRILE, 2-[[4-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-METHYLPHENYL]AZO]-5-NITRO-", "inchikey": "YAOMDDRLRVOOIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O6/c1-15-12-19(26(8-10-32-16(2)28)9-11-33-17(3)29)4-6-21(15)24-25-22-7-5-20(27(30)31)13-18(22)14-23/h4-7,12-13H,8-11H2,1-3H3", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-]"}, {"compound_id": 3207330, "pref_name": "FURAN-2,5-DICARBONITRILE", "inchikey": "KCSYJHQYWTYFCM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2N2O/c7-3-5-1-2-6(4-8)9-5/h1-2H", "smiles": "N#CC=1OC(C#N)=CC1"}, {"compound_id": 3443976, "pref_name": "CIS-2-BENZHYDRYL-N,N,N-TRIMETHYI-L,3-DIOXAN-5-AMINIIINI IODIDE ", "inchikey": "QPRDZNMOWOEQRF-LSOSREPGSA-M", "inchi": "InChI=1S/C20H26NO2.HI/c1-21(2,3)18-14-22-20(23-15-18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,18-20H,14-15H2,1-3H3;1H/q+1;/p-1/t18-,20+;", "smiles": "[I-].C[N+](C)(C)[C@@H]1CO[C@@H](OC1)C(c2ccccc2)c3ccccc3"}, {"compound_id": 3456280, "pref_name": "ETHYL ISOTHYMYL HYDROGENPHOSPHOROTHIONATE", "inchikey": "IJBAIRKGJBOPOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19O3PS/c1-5-14-16(13,17)15-12-8-11(9(2)3)7-6-10(12)4/h6-9H,5H2,1-4H3,(H,13,17)", "smiles": "CCOP(=S)(O)Oc1cc(ccc1C)C(C)C"}, {"compound_id": 3451199, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-4-OXO-3H-IMIDAZO[4,5-C]PYRIDINE-5(4H)-CARBOXAMIDE", "inchikey": "URDHBTMRAHIDEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N8O2/c1-2-3-8-21-27-20-13-14-32(25(26)35)24(34)22(20)33(21)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23-28-30-31-29-23/h4-7,9-14H,2-3,8,15H2,1H3,(H2,26,35)(H,28,29,30,31)", "smiles": "CCCCc1nc2C=CN(C(=O)N)C(=O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3260936, "pref_name": "1-METHYLTHIO-2-PROPANONE", "inchikey": "UKFADLGENFFWHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3", "smiles": "CSCC(=O)C"}, {"compound_id": 3426963, "pref_name": "5-((6-HYDROXY-6-METHYLHEPTA-2,4-DIYNYL)(METHYL)AMINO)-3,4-DIHYDROQUINOLIN-2(1H)-ONE ", "inchikey": "JAZVMRRIEXMNMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O2/c1-18(2,22)12-5-4-6-13-20(3)16-9-7-8-15-14(16)10-11-17(21)19-15/h7-9,22H,10-11,13H2,1-3H3,(H,19,21)", "smiles": "CN(CC#CC#CC(C)(C)O)c1cccc2NC(=O)CCc12"}, {"compound_id": 3202929, "pref_name": "(+/-) -1-(2,5-DIMETHOXYPHENYL)-2-AMINOPROPANE", "inchikey": "LATVFYDIBMDBSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3", "smiles": "COc1ccc(OC)c(CC(C)N)c1"}, {"compound_id": 3437266, "pref_name": "5-CHLORO-3-[3-CHLORO-2-{4-(DIMETHYLAMINO)PHENYL}-4-OXOAZETIDIN-1-YLIMINO]INDOLIN-2-ONE", "inchikey": "LJRABRXGTKKZDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16Cl2N4O2/c1-24(2)12-6-3-10(4-7-12)17-15(21)19(27)25(17)23-16-13-9-11(20)5-8-14(13)22-18(16)26/h3-9,15,17H,1-2H3,(H,22,23,26)", "smiles": "CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2\\N=C\\3/C(=O)Nc4ccc(Cl)cc34"}, {"compound_id": 3439672, "pref_name": "5-(1-BUTYL-2-PHENYL-1H-INDOL-3-YLMETHYLENE)-PYRIMIDINE-2,4,6-TRIONE", "inchikey": "HVPTUYRTBRNJBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O3/c1-2-3-13-26-19-12-8-7-11-16(19)17(20(26)15-9-5-4-6-10-15)14-18-21(27)24-23(29)25-22(18)28/h4-12,14H,2-3,13H2,1H3,(H2,24,25,27,28,29)", "smiles": "CCCCn1c(c(C=C2C(=O)NC(=O)NC2=O)c3ccccc13)c4ccccc4"}, {"compound_id": 3229047, "pref_name": "2,2,5-TRIMETHYL-3-DICHLOROACETYL-1,3-OXAZOLIDINE", "inchikey": "YNQSILKYZQZHFJ-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H13Cl2NO2/c1-5-4-11(7(12)6(9)10)8(2,3)13-5/h5-6H,4H2,1-3H3/t5-/m1/s1", "smiles": "CC1CN(C(=O)C(Cl)Cl)C(C)(C)O1"}, {"compound_id": 3209963, "pref_name": "TIAPAMIL HYDROCHLORIDE", "inchikey": "FEEDFNKRGAKOFI-UHFFFAOYSA-N", "inchi": "InChI=1/C26H37NO8S2.ClH/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5;/h8-11,18-19H,6-7,12-17H2,1-5H3;1H", "smiles": "[Cl-].COC1=CC=C(CC[NH+](C)CCCC2(C3=CC=C(OC)C(OC)=C3)S(=O)(=O)CCCS2(=O)=O)C=C1OC"}, {"compound_id": 3205874, "pref_name": "BUTANEDIOIC ACID, 2-[(6-OXIDO-6H-DIBENZ[C,E][1,2]OXAPHOSPHORIN-6-YL)METHYL]-, 1,4-BIS(2-HYDROXYETHYL) ESTER", "inchikey": "MJOBQUIJUFKMPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23O8P/c22-9-11-27-20(24)13-15(21(25)28-12-10-23)14-30(26)19-8-4-2-6-17(19)16-5-1-3-7-18(16)29-30/h1-8,15,22-23H,9-14H2", "smiles": "OCCOC(=O)CC(CP1(=O)Oc2ccccc2-c2ccccc12)C(=O)OCCO"}, {"compound_id": 3237237, "pref_name": "4-METHYL-3-HEPTANOL", "inchikey": "BKQICAFAUMRYLZ-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3/t7-,8+/m0/s1", "smiles": "CCCC(C)C(O)CC"}, {"compound_id": 3205721, "pref_name": "UP 116-77", "inchikey": "NJDYXRUUHUXUDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19Cl2N3O2/c1-19(2,9-17(25)26)8-16-23-15-7-14(21)10-22-18(15)24(16)11-12-3-5-13(20)6-4-12/h3-7,10H,8-9,11H2,1-2H3,(H,25,26)", "smiles": "CC(C)(CC(O)=O)Cc1nc2cc(Cl)cnc2n1Cc3ccc(Cl)cc3"}, {"compound_id": 3199733, "pref_name": "P,P'-DDA", "inchikey": "YIOCIFXUGBYCJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)", "smiles": "OC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 2132833, "pref_name": "CPI 613", "inchikey": "ZYRLHJIMTROTBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)", "smiles": "O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1"}, {"compound_id": 3215641, "pref_name": "DIMETHYL 1,1'-METHYLENEBIS(5-OXO-L-PROLINATE)", "inchikey": "FGHVLJZWMVYKTE-IUCAKERBSA-N", "inchi": "InChI=1S/C13H18N2O6/c1-20-12(18)8-3-5-10(16)14(8)7-15-9(13(19)21-2)4-6-11(15)17/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1", "smiles": "COC(=O)C1CCC(=O)N1CN1C(CCC1=O)C(=O)OC"}, {"compound_id": 3198485, "pref_name": "C.I. ACID BLUE 80", "inchikey": "ZATHVTMEPLUQKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H30N2O8S2.2Na/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;;/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Cc1cc(C)c(c(C)c1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S]([O-])(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S]([O-])(=O)=O"}, {"compound_id": 3216478, "pref_name": "4-BROMO-3-NITROTOLUENE", "inchikey": "UPBUTKQMDPHQAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3", "smiles": "Cc1ccc(Br)c(c1)[N+](=O)[O-]"}, {"compound_id": 3428037, "pref_name": "TALWIN", "inchikey": "VOKSWYLNZZRQPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3", "smiles": "CC1C2Cc3ccc(O)cc3C1(C)CCN2CC=C(C)C"}, {"compound_id": 3236665, "pref_name": "BENZALDEHYDE, 2,4-BIS(1-METHYLETHYL)-", "inchikey": 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"3-(AMIDINOTHIO)PROPIONIC ACID", "inchikey": "ICCLGNPZARKJKF-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H2,(H3,5,6)(H,7,8)", "smiles": "NC(=N)SCCC(=O)O"}, {"compound_id": 3261960, "pref_name": "4-NITRO-N-PHENYLANILINE", "inchikey": "XXYMSQQCBUKFHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H", "smiles": "O=N(=O)c1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3435036, "pref_name": "1-METHYL-3-((5-METHYLTETRAHYDROFURAN-3-YL)METHYL)-2-NITROGUANIDINE ", "inchikey": "IPMQIVBYLPGDFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N4O3/c1-6-3-7(5-15-6)4-10-8(9-2)11-12(13)14/h6-7H,3-5H2,1-2H3,(H2,9,10,11)", "smiles": "CN\\C(=N/[N+](=O)[O-])\\NCC1COC(C)C1"}, {"compound_id": 2319898, "pref_name": "BENZQUINAMIDE", "inchikey": "JSZILQVIPPROJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3", "smiles": 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{"compound_id": 3223649, "pref_name": "N-[2-[[4-(2,2-DICYANOVINYL)-M-TOLYL]ETHYLAMINO]ETHYL]BENZAMIDE", "inchikey": "IXMFXNDPKMTYAI-UHFFFAOYSA-N", "inchi": "InChI=1/C22H22N4O/c1-3-26(12-11-25-22(27)19-7-5-4-6-8-19)21-10-9-20(17(2)13-21)14-18(15-23)16-24/h4-10,13-14H,3,11-12H2,1-2H3,(H,25,27)", "smiles": "N#CC(C#N)=CC1=CC=C(C=C1C)N(CC)CCNC(=O)C=2C=CC=CC2"}, {"compound_id": 3433389, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 4-CHLOROBENZOATE", "inchikey": "KJLIKWDEXOUMKO-QQUXRVCJSA-N", "inchi": "InChI=1S/C48H65ClO12/c1-9-26(2)42-29(5)19-20-47(61-42)24-36-22-35(60-47)18-13-28(4)41(58-39-23-38(54-8)43(31(7)56-39)59-45(51)32-14-16-34(49)17-15-32)27(3)11-10-12-33-25-55-44-40(50)30(6)21-37(46(52)57-36)48(33,44)53/h10-17,21,26-27,29,31,35-44,50,53H,9,18-20,22-25H2,1-8H3/b11-10+,28-13+,33-12+/t26?,27-,29-,31-,35+,36-,37-,38-,39-,40+,41-,42+,43-,44+,47+,48+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)c5ccc(Cl)cc5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3432303, "pref_name": "METHYL 2-(BENZO[C][1,2,5]OXADIAZOL-5-YLMETHYLENE)HYDRAZINECARBOXYLATE", "inchikey": "JGVFHQORKMIMDN-BJMVGYQFSA-N", "inchi": "InChI=1S/C9H8N4O3/c1-15-9(14)11-10-5-6-2-3-7-8(4-6)13-16-12-7/h2-5H,1H3,(H,11,14)/b10-5+", "smiles": "COC(=O)N\\N=C\\c1ccc2nonc2c1"}, {"compound_id": 3225501, "pref_name": "4-HYDROXYBUTYL METHACRYLATE", "inchikey": "YKXAYLPDMSGWEV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O3/c1-7(2)8(10)11-6-4-3-5-9/h9H,1,3-6H2,2H3", "smiles": "O=C(OCCCCO)C(=C)C"}, {"compound_id": 3198749, "pref_name": "METHYL PERFLUORO-3-(3-METHOXYPROPOXY)-3H-PROPANOATE", "inchikey": "VOKIUIIBMBYXNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F12O4/c1-22-3(21)4(10,11)2(9)23-6(14,15)5(12,13)7(16,17)24-8(18,19)20/h2H,1H3", "smiles": "COC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F"}, {"compound_id": 3255570, "pref_name": "5-OXO-1,4-DIHYDRO-1,2,4-TRIAZOLE-3-CARBALDEHYDE", "inchikey": "YLAKZWGIZJMOJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3N3O2/c7-1-2-4-3(8)6-5-2/h1H,(H2,4,5,6,8)", "smiles": "C(=O)c1nc([nH]n1)O"}, {"compound_id": 3439448, "pref_name": "(E)-3-(2, 4-DINITROPHENYLAMINO)-2-(PHENYLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "MLELARDNZJWCSL-FOCLMDBBSA-N", "inchi": "InChI=1S/C15H11N5O5S/c21-14-9-26-15(16-10-4-2-1-3-5-10)18(14)17-12-7-6-11(19(22)23)8-13(12)20(24)25/h1-8,17H,9H2/b16-15+", "smiles": "[O-][N+](=O)c1ccc(NN2C(=O)CS/C/2=N/c3ccccc3)c(c1)[N+](=O)[O-]"}, {"compound_id": 3208160, "pref_name": "METATEROL", "inchikey": "LVISWIXSNZQRHA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17NO2/c1-8(2)12-7-11(14)9-4-3-5-10(13)6-9/h3-6,8,11-14H,7H2,1-2H3", "smiles": "OC1=CC=CC(=C1)C(O)CNC(C)C"}, {"compound_id": 3204196, "pref_name": "PHENYL O-CRESOL", "inchikey": "WWDJZBIPKJNQBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O/c1-10-9-12(7-8-13(10)14)11-5-3-2-4-6-11/h2-9,14H,1H3", "smiles": "CC1=C(O)C=CC(=C1)C1=CC=CC=C1"}, {"compound_id": 3257535, "pref_name": "ETHYL DIPHENYLPHOSPHINITE", "inchikey": "JCRCPEDXAHDCAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15OP/c1-2-15-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3", "smiles": "CCOP(c1ccccc1)c1ccccc1"}, {"compound_id": 3434172, "pref_name": "ETHYL 8-AMINOPHENAZINE-1-CARBOXYLATE", "inchikey": "VHQKDVNYSBCTCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O2/c1-2-20-15(19)10-4-3-5-12-14(10)18-13-8-9(16)6-7-11(13)17-12/h3-8H,2,16H2,1H3", "smiles": "CCOC(=O)c1cccc2nc3ccc(N)cc3nc12"}, {"compound_id": 3435743, "pref_name": "R(-)-6-[4-(3,4-DICHLOROBENZAL)AMINO]PHENYL-5-METHYL-4,5-DIHYDRO-3(2H)-PYRIDAZINONE", "inchikey": "ZXQBMHQIWXCMKH-OHBSIKEHSA-N", "inchi": "InChI=1S/C18H15Cl2N3O/c1-11-8-17(24)22-23-18(11)13-3-5-14(6-4-13)21-10-12-2-7-15(19)16(20)9-12/h2-7,9-11H,8H2,1H3,(H,22,24)/b21-10+/t11-/m1/s1", "smiles": "C[C@@H]1CC(=O)NN=C1c2ccc(cc2)\\N=C\\c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3213917, "pref_name": "9-OCTADECENOIC ACID (Z)-, OCTADECYL ESTER", "inchikey": "WRPMUZXHQKAAIC-ZZEZOPTASA-N", "smiles": "CCCCCCCC/C=CCCCCCCCC(OCCCCCCCCCCCCCCCCCC)=O"}, {"compound_id": 3205694, "pref_name": "MEPACRINE MESILATE", "inchikey": "SVUDQUZYHLUPQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-14-17(24)9-11-21(19)26-22-12-10-18(28-4)15-20(22)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)", "smiles": "CCN(CC)CCCC(C)Nc1c2cc(Cl)ccc2nc3ccc(OC)cc13.C[S](O)(=O)=O.C[S](O)(=O)=O"}, {"compound_id": 2123780, "pref_name": "DYCLONINE HYDROCHLORIDE", "inchikey": "KNZADIMHVBBPOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO2.ClH/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;1H", "smiles": "CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl"}, {"compound_id": 3234897, "pref_name": "GERANYL OCTANOATE", "inchikey": "YYBMOGCOPQVSLQ-SAPNQHFASA-N", "inchi": "InChI=1/C18H32O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,14H,5-10,12-13,15H2,1-4H3", "smiles": "O=C(OCC=C(C)CCC=C(C)C)CCCCCCC"}, {"compound_id": 3237115, "pref_name": "N-[4-HYDROXY-3-(1-OXO-3-PHENYLALLYL)PHENYL]ACETAMIDE", "inchikey": "PQOXQUOIPRIKBV-VQHVLOKHSA-N", "inchi": "InChI=1/C17H15NO3/c1-12(19)18-14-8-10-17(21)15(11-14)16(20)9-7-13-5-3-2-4-6-13/h2-11,21H,1H3,(H,18,19)", "smiles": "O=C(C=CC=1C=CC=CC1)C2=CC(=CC=C2O)NC(=O)C"}, {"compound_id": 3214293, "pref_name": "11,12-DIHYDROXY-5,8,14-EICOSATRIENOIC ACID", "inchikey": "LRPPQRCHCPFBPE-ATELOPIESA-N", "inchi": "InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6+,12-9+,13-10+", "smiles": "CCCCC/C=C/CC(O)C(O)CC=CCC=CCCCC(O)=O"}, {"compound_id": 3429133, "pref_name": "3-[1-(3-IMIDAZOL-1-YL-PROPYL)-1H-INDOL-3-YL]-4-PHENYLAMINO-PYRROLE-2,5-DIONE ", "inchikey": "KIWODJBCHRADND-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N5O2/c30-23-21(22(24(31)27-23)26-17-7-2-1-3-8-17)19-15-29(20-10-5-4-9-18(19)20)13-6-12-28-14-11-25-16-28/h1-5,7-11,14-16H,6,12-13H2,(H2,26,27,30,31)", "smiles": "O=C1NC(=O)C(=C1Nc2ccccc2)c3cn(CCCn4ccnc4)c5ccccc35"}, {"compound_id": 3453811, "pref_name": "N-(3,5-DICHLORO-2-ETHOXYPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "FOAFHLWRVNWVRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14Cl2N2O2/c1-3-16-11-9(13)5-8(12)6-10(11)14-7-15-17-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)", "smiles": "CCO\\N=C\\Nc1cc(Cl)cc(Cl)c1OCC"}, {"compound_id": 3441746, "pref_name": "AMINO(3-CHLOROPHENYL)METHYLPHOSPHONIC ACID", "inchikey": "FZNQUZMTQKQKPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9ClNO3P/c8-6-3-1-2-5(4-6)7(9)13(10,11)12/h1-4,7H,9H2,(H2,10,11,12)", "smiles": "NC(c1cccc(Cl)c1)P(=O)(O)O"}, {"compound_id": 3200286, "pref_name": "2-METHYL-3,5-DINITROBENZOYL CHLORIDE", "inchikey": "AGYLEAJVAFGNEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5ClN2O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3", "smiles": "Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)Cl"}, {"compound_id": 3442415, "pref_name": "MIR-D-DIBOA", "inchikey": "PBMAWYUPYSRISD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-17-22(25)27-23-19-15-13-14-16-20(19)26-18-21(23)24/h13-16H,2-12,17-18H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)ON1C(=O)COc2ccccc12"}, {"compound_id": 3440391, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(3,4-DIMETHYLPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "CVRYBIIWWTUJMM-JGENWZONSA-N", "inchi": "InChI=1S/C29H28O5/c1-20-9-10-22(17-21(20)2)11-16-28(30)23-12-14-25(15-13-23)34-18-24-7-5-6-8-26(24)27(19-32-3)29(31)33-4/h5-17,19H,18H2,1-4H3/b16-11+,27-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3ccc(C)c(C)c3"}, {"compound_id": 2318717, "pref_name": "RILEMATOVIR", "inchikey": "GTQTUABHRCWVLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3", "smiles": "CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21"}, {"compound_id": 3239128, "pref_name": "FLUOROSULFURIC ACID, METHYL ESTER", "inchikey": "MBXNQZHITVCSLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3FO3S/c1-5-6(2,3)4/h1H3", "smiles": "COS(=O)(=O)F"}, {"compound_id": 2123530, "pref_name": "CONIVAPTAN HYDROCHLORIDE", "inchikey": "BTYHAFSDANBVMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H", "smiles": "Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2.Cl"}, {"compound_id": 3212255, "pref_name": "DESMETHOXYYANGONIN", "inchikey": "DKKJNZYHGRUXBS-BQYQJAHWSA-N", "inchi": "InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+", "smiles": "COC1=CC(=O)OC(C=CC2=CC=CC=C2)=C1"}, {"compound_id": 3442910, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-METHOXY-4,1-PHENYLENE)BIS(2-(2-(DIMETHYLAMINO)ETHYLAMINO)ACETATE)", "inchikey": "ARJUOKHVWOSRRE-MKICQXMISA-N", "inchi": "InChI=1S/C33H44N4O8/c1-36(2)17-15-34-22-32(40)44-28-13-9-24(19-30(28)42-5)7-11-26(38)21-27(39)12-8-25-10-14-29(31(20-25)43-6)45-33(41)23-35-16-18-37(3)4/h7-14,19-20,34-35H,15-18,21-23H2,1-6H3/b11-7+,12-8+", "smiles": "COc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CNCCN(C)C)c(OC)c2)ccc1OC(=O)CNCCN(C)C"}, {"compound_id": 3209404, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-(2-METHOXY-3-DIBENZOFURANYL)-", "inchikey": "CZPWGRUUELIMPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17NO4/c1-28-23-12-17-16-8-4-5-9-21(16)29-22(17)13-19(23)25-24(27)18-10-14-6-2-3-7-15(14)11-20(18)26/h2-13,26H,1H3,(H,25,27)", "smiles": "COc1c(NC(=O)c2c(O)cc3ccccc3c2)cc2oc3ccccc3c2c1"}, {"compound_id": 3211013, "pref_name": "1,3-BUTYLENE DIACRYLATE", "inchikey": "FQMIAEWUVYWVNB-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H14O4/c1-4-9(11)13-7-6-8(3)14-10(12)5-2/h4-5,8H,1-2,6-7H2,3H3/t8-/m0/s1", "smiles": "CC(CCOC(=O)C=C)OC(=O)C=C"}, {"compound_id": 3229915, "pref_name": "1,2-DICHLORO-3-ISOCYANATOBENZENE", "inchikey": "FYWJWWMKCARWQG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3Cl2NO/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H", "smiles": "O=C=NC=1C=CC=C(Cl)C1Cl"}, {"compound_id": 3251260, "pref_name": "DEISOPROPYLATRAZINE", "inchikey": "IVENSCMCQBJAKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)", "smiles": "c1(nc(nc(n1)Cl)N)NCC"}, {"compound_id": 3233930, "pref_name": "1,3-DIMETHYLBUTYL 2-ETHYLHEXANOATE", "inchikey": "YUSDQWVZOMAKLP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-6-8-9-13(7-2)14(15)16-12(5)10-11(3)4/h11-13H,6-10H2,1-5H3", "smiles": "O=C(OC(C)CC(C)C)C(CC)CCCC"}, {"compound_id": 3259514, "pref_name": "NONANOIC ACID, 2,4,6,8,9-PENTACHLORO-2,3,3,4,5,5,6,7,7,8,9,9-DODECAFLUORO-", "inchikey": "FYCDNYFZFQEDJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9HCl5F12O2/c10-2(15,1(27)28)6(19,20)3(11,16)7(21,22)4(12,17)8(23,24)5(13,18)9(14,25)26/h(H,27,28)", "smiles": "OC(=O)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl"}, {"compound_id": 3202296, "pref_name": "ELTANOLONE", "inchikey": "AURFZBICLPNKBZ-SYBPFIFISA-N", "inchi": "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 2128597, "pref_name": "UMECLIDINIUM", "inchikey": "FVTWTVQXNAJTQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1", "smiles": "OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2"}, {"compound_id": 3431298, "pref_name": "11-CHLORONEOCRYPTOLEPINE", "inchikey": "BVCWOWQXBXIQSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN2/c1-19-13-9-5-3-7-11(13)15(17)14-10-6-2-4-8-12(10)18-16(14)19/h2-9H,1H3", "smiles": "Cn1c2ccccc2c(Cl)c3c4ccccc4nc13"}, {"compound_id": 3236099, "pref_name": "ACETYLEUGENOL", "inchikey": "SCCDQYPEOIRVGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3", "smiles": "COc1cc(CC=C)ccc1OC(C)=O"}, {"compound_id": 3207893, "pref_name": "N,N-DIMETHYLICOSYLAMINE", "inchikey": "AYNZRGVSQNDHIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H47N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2)3/h4-22H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCN(C)C"}, {"compound_id": 3194576, "pref_name": "5-EICOSENE, (E)-", "inchikey": "QRJSGJWTKHSNMK-PKNBQFBNSA-N", "smiles": "CCCC/C=C/CCCCCCCCCCCCCC"}, {"compound_id": 3218236, "pref_name": "BENZENE-1,2-DICARBOXYLIC ACID--N,N-DIPHENYLGUANIDINE (1/1)", "inchikey": "PRXNPIICCNGNEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3.C8H6O4/c14-13(15)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-10H,(H3,14,15);1-4H,(H,9,10)(H,11,12)", "smiles": "OC(=O)C1=CC=CC=C1C(O)=O.NC(=N)N(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3196440, "pref_name": "3,4-DIMETHYLBENZENESULFONIC ACID", "inchikey": "WYCOJIVDCGJKDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)", "smiles": "Cc1ccc(cc1C)S(O)(=O)=O"}, {"compound_id": 3438815, "pref_name": "9-(4-ISOPENTYLPIPERAZINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "QTVLEYHUUFMEQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N3O2S/c1-15(2)5-7-24-8-10-25(11-9-24)22(27)16-3-4-20-18(13-16)17-6-12-28-14-19(17)21(26)23-20/h3-4,13,15H,5-12,14H2,1-2H3,(H,23,26)", "smiles": "CC(C)CCN1CCN(CC1)C(=O)c2ccc3NC(=O)C4=C(CCSC4)c3c2"}, {"compound_id": 3203514, "pref_name": "PENTACHLOROTHIOANISOLE", "inchikey": "LGZZJTIUEJNNKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3", "smiles": "CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3244099, "pref_name": "SORBITAN, TRIS[[R-(Z)]-12-HYDROXY-9-OCTADECENOATE]", "inchikey": "LUQBJSPVLIXROZ-AUAAAKFCSA-N", "inchi": "InChI=1S/C60H108O11/c1-4-7-10-31-40-51(62)43-34-25-19-13-16-22-28-37-46-56(65)69-54(49-61)59-60(71-58(67)48-39-30-24-18-15-21-27-36-45-53(64)42-33-12-9-6-3)55(50-68-59)70-57(66)47-38-29-23-17-14-20-26-35-44-52(63)41-32-11-8-5-2/h25-27,34-36,51-55,59-64H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-/t51-,52-,53-,54-,55+,59?,60-/m1/s1", "smiles": "CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)O[C@H](CO)C1OC[C@H](OC(=O)CCCCCCCC=C/C[C@H](O)CCCCCC)[C@H]1OC(=O)CCCCCCCC=C/C[C@H](O)CCCCCC"}, {"compound_id": 3434755, "pref_name": "2-(2,2-DIMETHYL-2H-CHROMEN-6-YL)ETHANOL ", "inchikey": "LYDCGGUVPCALHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O2/c1-13(2)7-5-11-9-10(6-8-14)3-4-12(11)15-13/h3-5,7,9,14H,6,8H2,1-2H3", "smiles": "CC1(C)Oc2ccc(CCO)cc2C=C1"}, {"compound_id": 3257310, "pref_name": "BENZENE, [(TRIBROMOMETHYL)SULFONYL]-", "inchikey": "DWWMSEANWMWMCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Br3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H", "smiles": "BrC(Br)(Br)S(=O)(=O)c1ccccc1"}, {"compound_id": 3434987, "pref_name": "NB-ACETYL-3-(3-INDOLYL)PROPANAMINE", "inchikey": "CSFBYQFLVJSVHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O/c1-10(16)14-8-4-5-11-9-15-13-7-3-2-6-12(11)13/h2-3,6-7,9,15H,4-5,8H2,1H3,(H,14,16)", "smiles": "CC(=O)NCCCc1c[nH]c2ccccc12"}, {"compound_id": 3207196, "pref_name": "4-(2,4-DIMETHYLHEPTYL)-N-[4-(2,4-DIMETHYLHEPTYL)PHENYL]ANILINE", "inchikey": "FSPSHPMYFQHGQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H47N/c1-7-9-23(3)19-25(5)21-27-11-15-29(16-12-27)31-30-17-13-28(14-18-30)22-26(6)20-24(4)10-8-2/h11-18,23-26,31H,7-10,19-22H2,1-6H3", "smiles": "CCCC(C)CC(C)Cc1ccc(Nc2ccc(CC(C)CC(C)CCC)cc2)cc1"}, {"compound_id": 3258602, "pref_name": "(E)-1-(METHOXYMETHOXY)-3,7-DIMETHYLOCTA-2,6-DIENE", "inchikey": "SAKWOVITFRSKER-XYOKQWHBSA-N", "inchi": "InChI=1/C12H22O2/c1-11(2)6-5-7-12(3)8-9-14-10-13-4/h6,8H,5,7,9-10H2,1-4H3", "smiles": "O(C)COCC=C(C)CCC=C(C)C"}, {"compound_id": 2127938, "pref_name": "PRUCALOPRIDE", "inchikey": "ZPMNHBXQOOVQJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)", "smiles": "COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1"}, {"compound_id": 3205527, "pref_name": "BENZENESULFONAMIDE, N,4-DIMETHYL-N-NITROSO-", "inchikey": "FFKZOUIEAHOBHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3", "smiles": "O=S(=O)(c1ccc(cc1)C)N(N=O)C"}, {"compound_id": 3238271, "pref_name": "SODIUM 2-[P-[[4-[(P-HYDROXYPHENYL)AZO]-O-TOLYL]AZO]PHENOXY]ETHYL SULPHATE", "inchikey": "PNNSBILZHIFIEK-UHFFFAOYSA-M", "inchi": "InChI=1/C21H20N4O6S.Na/c1-15-14-18(24-22-16-2-7-19(26)8-3-16)6-11-21(15)25-23-17-4-9-20(10-5-17)30-12-13-31-32(27,28)29;/h2-11,14,26H,12-13H2,1H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OCCOC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(O)C=C3)C=C2C)C=C1"}, {"compound_id": 3206999, "pref_name": "HEXAN-3-OL", "inchikey": "ZOCHHNOQQHDWHG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3", "smiles": "OC(CC)CCC"}, {"compound_id": 3456127, "pref_name": "(E)-1-(5-BUTYLPYRAZIN-2-YL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "XXQSLHUTLMBHMT-JXMROGBWSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-2-3-4-14-11-19-16(12-18-14)17(21)10-7-13-5-8-15(20)9-6-13/h5-12,20H,2-4H2,1H3/b10-7+", "smiles": "CCCCc1cnc(cn1)C(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3210647, "pref_name": "M-TERT-BUTYLPHENYL CHLOROFORMATE", "inchikey": "BYUPCPGESMKIBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO2/c1-11(2,3)8-5-4-6-9(7-8)14-10(12)13/h4-7H,1-3H3", "smiles": "CC(C)(C)c1cccc(OC(=O)Cl)c1"}, {"compound_id": 2122923, "pref_name": "ALLOPURINOL", "inchikey": "OFCNXPDARWKPPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)", "smiles": "Oc1ncnc2[nH]ncc12"}, {"compound_id": 3242261, "pref_name": "BENZENAMINE, 2-ETHYL-6-METHYL-N-METHYLENE-", "inchikey": "UUMWWWHCQIKRJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N/c1-4-9-7-5-6-8(2)10(9)11-3/h5-7H,3-4H2,1-2H3", "smiles": "CCc1cccc(C)c1N=C"}, {"compound_id": 3231739, "pref_name": "5-(PYRIDIN-2-YL)-1,3,4-THIADIAZOLE-2(3H)-THIONE", "inchikey": "NURSZUJTABWSTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3S2/c11-7-10-9-6(12-7)5-3-1-2-4-8-5/h1-4H,(H,10,11)", "smiles": "C1=CC=NC(=C1)C2=NNC(=S)S2"}, {"compound_id": 2127733, "pref_name": "PEMAFIBRATE", "inchikey": "ZHKNLJLMDFQVHJ-RUZDIDTESA-N", "inchi": "InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1", "smiles": "CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O"}, {"compound_id": 3446535, "pref_name": "2-(3,7-DIMETHYL-OCT-6-ENYLOXY)-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "ZBZBDIBIZDCETO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25O3PS/c1-14(2)7-6-8-15(3)11-12-18-21(22)19-13-16-9-4-5-10-17(16)20-21/h4-5,7,9-10,15H,6,8,11-13H2,1-3H3", "smiles": "CC(CCOP1(=S)OCc2ccccc2O1)CCC=C(C)C"}, {"compound_id": 3240658, "pref_name": "1-CHLORO-2-METHYL-3-NITROBENZENE", "inchikey": "XCSNRORTQRKCHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3", "smiles": "Cc1c(Cl)cccc1[N+]([O-])=O"}, {"compound_id": 3226981, "pref_name": "6-METHYLHEPTYL 4-(CHLORO-2-METHYLPHENOXY)BUTYRATE", "inchikey": "LOZWYDXWEXXLRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29ClO3/c1-15(2)9-5-4-6-13-23-19(21)12-8-14-22-18-11-7-10-17(20)16(18)3/h7,10-11,15H,4-6,8-9,12-14H2,1-3H3", "smiles": "CC(C)CCCCCOC(=O)CCCOC1=C(C)C(Cl)=CC=C1"}, {"compound_id": 3453117, "pref_name": "2-BROMO-N'-[(1Z)-(4-HYDROXYPHENYL)METHYLENE]-5-METHOXYBENZOHYDRAZIDE", "inchikey": "POFXSFANDNIILB-MFOYZWKCSA-N", "inchi": "InChI=1S/C15H13BrN2O3/c1-21-12-6-7-14(16)13(8-12)15(20)18-17-9-10-2-4-11(19)5-3-10/h2-9,19H,1H3,(H,18,20)/b17-9-", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C/c2ccc(O)cc2"}, {"compound_id": 3451239, "pref_name": "(E)-4-(4-METHOXYPHENYL)-6-(4-METHOXYSTYRYL)-2-OXO-1,2,3,4-TETRAHYDRO PYRIMIDINE-5-CARBOXYLIC ACID", "inchikey": "DBEKTLKGMNFWQP-LFYBBSHMSA-N", "inchi": "InChI=1S/C21H20N2O5/c1-27-15-8-3-13(4-9-15)5-12-17-18(20(24)25)19(23-21(26)22-17)14-6-10-16(28-2)11-7-14/h3-12,19H,1-2H3,(H,24,25)(H2,22,23,26)/b12-5+", "smiles": "COc1ccc(\\C=C\\C2=C(C(NC(=O)N2)c3ccc(OC)cc3)C(=O)O)cc1"}, {"compound_id": 3442978, "pref_name": "5-(3-AMINOBENZYLIDENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "ZWAIOPUKCAXPQM-VMPITWQZSA-N", "inchi": "InChI=1S/C10H8N2O2S/c11-7-3-1-2-6(4-7)5-8-9(13)12-10(14)15-8/h1-5H,11H2,(H,12,13,14)/b8-5+", "smiles": "Nc1cccc(\\C=C/2\\SC(=O)NC2=O)c1"}, {"compound_id": 3230057, "pref_name": "C14 ALKYL AMIDOPROPYL AMINE OXIDE", "inchikey": "RLXZWHBGQHCTIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19-16-14-17-20-22/h2-17,20H2,1H3,(H,19,21)", "smiles": "[O-][N+]([H])([H])CCCNC(CCCCCCCCCCCCCC)=O"}, {"compound_id": 3210399, "pref_name": "(PERFLUORO-7-METHYLOCTYL)-2-HYDROXYPROPYL 2-METHYLPROP-2-ENOATE", "inchikey": "WNVNMSONKCMAPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F19O3/c1-5(2)7(37)38-4-6(36)3-8(17,18)10(20,21)12(24,25)14(28,29)13(26,27)11(22,23)9(19,15(30,31)32)16(33,34)35/h6,36H,1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3205325, "pref_name": "SCHIZANDROL B", "inchikey": "ZWRRJEICIPUPHZ-SFDCACGMSA-N", "inchi": "InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1", "smiles": "COc1cc2C[C@@](C)(O)[C@H](C)Cc3cc4OCOc4c(OC)c3c2c(OC)c1OC"}, {"compound_id": 3460363, "pref_name": "2-(9-ETHYL-9H-CARBAZOL-3-YLAMINO)-2-OXOETHYL 4-BENZYLPIPERAZINE-1-CARBODITHIOATE", "inchikey": "ZVMUJHWTPQKAIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N4OS2/c1-2-32-25-11-7-6-10-23(25)24-18-22(12-13-26(24)32)29-27(33)20-35-28(34)31-16-14-30(15-17-31)19-21-8-4-3-5-9-21/h3-13,18H,2,14-17,19-20H2,1H3,(H,29,33)", "smiles": "CCn1c2ccccc2c3cc(NC(=O)CSC(=S)N4CCN(Cc5ccccc5)CC4)ccc13"}, {"compound_id": 3251809, "pref_name": "TELUDIPINE", "inchikey": "NQNABGBQNMYQOA-FOCLMDBBSA-N", "inchi": "InChI=1S/C28H38N2O6/c1-9-34-26(32)23-18(3)29-21(17-30(7)8)25(27(33)35-10-2)24(23)20-14-12-11-13-19(20)15-16-22(31)36-28(4,5)6/h11-16,23-24H,9-10,17H2,1-8H3/b16-15+", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2C=CC(=O)OC(C)(C)C)C(=O)OCC)CN(C)C"}, {"compound_id": 2127017, "pref_name": "INDOBUFEN", "inchikey": "AYDXAULLCROVIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)", "smiles": "CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1"}, {"compound_id": 3230872, "pref_name": "HEXANOIC ACID, 4,6,6,6-TETRACHLORO-3,3-DIMETHYL-, METHYL ESTER", "inchikey": "POFHGKISWXYKLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14Cl4O2/c1-8(2,5-7(14)15-3)6(10)4-9(11,12)13/h6H,4-5H2,1-3H3", "smiles": "COC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)Cl"}, {"compound_id": 3248631, "pref_name": "4-BROMO-2-FLUOROPHENOL", "inchikey": "RYVOZMPTISNBDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrFO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H", "smiles": "Oc1ccc(Br)cc1F"}, {"compound_id": 3245734, "pref_name": "M,P'-DDD", "inchikey": "SMFZKOLFXRQOIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl4/c15-11-6-4-9(5-7-11)13(14(17)18)10-2-1-3-12(16)8-10/h1-8,13-14H", "smiles": "ClC(Cl)C(c1ccc(Cl)cc1)c1cccc(Cl)c1"}, {"compound_id": 2319978, "pref_name": "DEXMECAMYLAMINE HYDROCHLORIDE", "inchikey": "PKVZBNCYEICAQP-GSTSRXQZSA-N", "inchi": "InChI=1S/C11H21N.ClH/c1-10(2)8-5-6-9(7-8)11(10,3)12-4;/h8-9,12H,5-7H2,1-4H3;1H/t8-,9+,11-;/m0./s1", "smiles": "CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C.Cl"}, {"compound_id": 3442015, "pref_name": "5-((2-(NITRO(THIOCYANATO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)-2-(TRIFLUOROMETHYL)PYRIDINE", "inchikey": "XLVWUSWEMYYQEZ-ZHACJKMWSA-N", "inchi": "InChI=1S/C12H10F3N5O2S/c13-12(14,15)9-2-1-8(5-18-9)6-19-4-3-17-10(19)11(20(21)22)23-7-16/h1-2,5,17H,3-4,6H2/b11-10+", "smiles": "[O-][N+](=O)\\C(=C/1\\NCCN1Cc2ccc(nc2)C(F)(F)F)\\SC#N"}, {"compound_id": 3224791, "pref_name": "CEFETAMET PIVOXIL", "inchikey": "DASYMCLQENWCJG-XUKDPADISA-N", "inchi": "InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1", "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NOC)/c3csc(n3)N)SC1)C(=O)OCOC(=O)C(C)(C)C"}, {"compound_id": 3236066, "pref_name": "CROMOPHENE", "inchikey": "KRBBSLDXYDBFEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24O11/c1-3-33-26(31)22-11-16(29)24-18(7-5-9-20(24)37-22)35-13-15(28)14-36-19-8-6-10-21-25(19)17(30)12-23(38-21)27(32)34-4-2/h5-12,15,28H,3-4,13-14H2,1-2H3", "smiles": "CCOC(=O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(cc(=O)c34)C(=O)OCC)cccc2o1"}, {"compound_id": 3198197, "pref_name": "VENLAFAXINE MET 23 -534", "inchikey": "XQYVITUGGUFXJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36ClNO11S/c1-25(2,24,21-19(28)17(26)18(27)20(35-21)22(29)36-37(31,32)33)13-16(23(30)11-5-4-6-12-23)14-7-9-15(34-3)10-8-14/h7-10,16-21,26-28,30H,4-6,11-13H2,1-3H3,(H,31,32,33)", "smiles": "OC1(C(c2ccc(OC)cc2)CN(C3C(C(C(C(O3)C(OS(=O)(O)=O)=O)O)O)O)(C)(Cl)C)CCCCC1"}, {"compound_id": 3204720, "pref_name": "ETHANONE, 1-(4-HEPTYLPHENYL)-", "inchikey": "UQBRZOXCKKBKDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)13(2)16/h9-12H,3-8H2,1-2H3", "smiles": "CCCCCCCc1ccc(cc1)C(=O)C"}, {"compound_id": 3194369, "pref_name": "SODIUM 1-PROPYL 10-(SULPHOOXY)OCTADECANOATE", "inchikey": "CCLRUAXJCKJXAL-UHFFFAOYSA-N", "inchi": "InChI=1/C21H42O6S.Na/c1-3-5-6-7-10-13-16-20(27-28(23,24)25)17-14-11-8-9-12-15-18-21(22)26-19-4-2;/h20H,3-19H2,1-2H3,(H,23,24,25);/q;+1", "smiles": "[Na+].O=C(OCCC)CCCCCCCCC(OS(=O)(=O)O)CCCCCCCC"}, {"compound_id": 3232491, "pref_name": "FERROTRENINE", "inchikey": "GWZHLZDXVZJORH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO3/c1-3-7-5(4(2)8)6(9)10/h3-5,8H,1-2H3,(H,9,10)", "smiles": "O.O.[Fe++].CC=NC(C(C)O)C([O-])=O.CC=NC(C(C)O)C([O-])=O"}, {"compound_id": 3242359, "pref_name": "IOTASUL", "inchikey": "OQHLOKBHRXMXLD-UHFFFAOYSA-N", "inchi": "InChI=1/C38H50I6N6O14S/c1-47(9-17(55)13-51)35(61)23-27(39)24(36(62)48(2)10-18(56)14-52)30(42)33(29(23)41)45-21(59)5-7-65-8-6-22(60)46-34-31(43)25(37(63)49(3)11-19(57)15-53)28(40)26(32(34)44)38(64)50(4)12-20(58)16-54/h17-20,51-58H,5-16H2,1-4H3,(H,45,59)(H,46,60)", "smiles": "O=C(C1=C(I)C(NC(=O)CCSCCC(=O)NC=2C(I)=C(C(=O)N(C)CC(O)CO)C(I)=C(C(=O)N(C)CC(O)CO)C2I)=C(I)C(C(=O)N(C)CC(O)CO)=C1I)N(C)CC(O)CO"}, {"compound_id": 3217613, "pref_name": "TRANS-4-TERT-BUTYLCYCLOHEXANOL", "inchikey": "CCOQPGVQAWPUPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3", "smiles": "CC(C)(C)C1CCC(O)CC1"}, {"compound_id": 3253711, "pref_name": "1H-PYRROLE-2,5-DIONE, 1,1'-[1,3-PHENYLENEBIS(METHYLENE)]BIS[3-METHYL-", "inchikey": "MIIBUHIQXLFJFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O4/c1-11-6-15(21)19(17(11)23)9-13-4-3-5-14(8-13)10-20-16(22)7-12(2)18(20)24/h3-8H,9-10H2,1-2H3", "smiles": "CC1=CC(=O)N(Cc2cccc(CN3C(=O)C=C(C)C3=O)c2)C1=O"}, {"compound_id": 3247994, "pref_name": "2-NITRO-1-PHENYLETHAN-1-ONE OXIME", "inchikey": "VZXWHAIIKCIOBN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8N2O3/c11-9-8(6-10(12)13)7-4-2-1-3-5-7/h1-5,11H,6H2", "smiles": "O=[N+]([O-])CC(=NO)C=1C=CC=CC1"}, {"compound_id": 3199556, "pref_name": "(P-NITROPHENYL)OXIRANE", "inchikey": "YKIUTLHCSNCTDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2", "smiles": "O=[N+]([O-])C1=CC=C(C=C1)C2OC2"}, {"compound_id": 3429155, "pref_name": "FURFURAL", "inchikey": "HYBBIBNJHNGZAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H", "smiles": "O=Cc1occc1"}, {"compound_id": 3451836, "pref_name": "2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)-N-(2-METHOXYPHENYL)ACETAMIDE", "inchikey": "PERHEMXRXKMITI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O4S/c1-13-20-19(14-8-4-7-11-17(14)29(26,27)23(20)2)22-24(13)12-18(25)21-15-9-5-6-10-16(15)28-3/h4-11H,12H2,1-3H3,(H,21,25)", "smiles": "COc1ccccc1NC(=O)Cn2nc3c4ccccc4S(=O)(=O)N(C)c3c2C"}, {"compound_id": 3206191, "pref_name": "1-METHYLERGOTAMINE", "inchikey": "SZUQJDJBJHBVBO-CTTKVJGISA-N", "inchi": "InChI=1S/C34H37N5O5/c1-33(32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,43)44-33)35-30(40)22-16-24-23-11-7-12-25-29(23)21(18-36(25)2)17-26(24)37(3)19-22/h4-7,9-12,16,18,22,26-28,43H,8,13-15,17,19H2,1-3H3,(H,35,40)/t22-,26-,27+,28+,33-,34+/m1/s1", "smiles": "CN1C[C@@H](C=C2[C@H]1Cc3cn(C)c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O"}, {"compound_id": 3201001, "pref_name": "TETRADIFON", "inchikey": "MLGCXEBRWGEOQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H", "smiles": "Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 2319626, "pref_name": "BENZALKONIUM", "inchikey": "VVZBFOKBSDGVGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40N/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22/h14-16,18-19H,4-13,17,20-21H2,1-3H3/q+1", "smiles": "CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1"}, {"compound_id": 3219284, "pref_name": "1-HYDROXYCHLORDENE", "inchikey": "YQWCIPIEEBVRNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl6O/c11-6-7(12)9(14)5-3(1-2-4(5)17)8(6,13)10(9,15)16/h1-5,17H", "smiles": "OC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl"}, {"compound_id": 3447041, "pref_name": "2-OXO-KOLAVENIC ACID", "inchikey": "SLMFLTPPPXRYHP-OHGCEXCKSA-N", "inchi": "InChI=1S/C20H30O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h10-11,14,17H,6-9,12H2,1-5H3,(H,22,23)/b13-10+/t14-,17-,19+,20+/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)[C@H](CC(=O)C=C2C)[C@@]1(C)CC\\C(=C\\C(=O)O)\\C"}, {"compound_id": 3256156, "pref_name": "2-CARBOXYOCTAHYDROINDOLE, (2S,3AS,7AS)-", "inchikey": "CQYBNXGHMBNGCG-FXQIFTODSA-N", "inchi": "InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1", "smiles": "OC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1"}, {"compound_id": 3202609, "pref_name": "(1R,2R,4R)-2-METHOXY-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTANE -REL-", "inchikey": "ZRHVOKYSOWTPIG-KKZNHRDASA-N", "inchi": "InChI=1S/C11H20O/c1-10(2)8-5-6-11(10,3)9(7-8)12-4/h8-9H,5-7H2,1-4H3/t8-,9-,11+/m1/s1", "smiles": "CO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C"}, {"compound_id": 3215177, "pref_name": "PENTANE, 2,3,3-TRIMETHYL-", "inchikey": "OKVWYBALHQFVFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3", "smiles": "CCC(C)(C)C(C)C"}, {"compound_id": 3440741, "pref_name": "TOLUENE-4-SULFONIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "IYMVUKXBEWSALA-IMDCKVJKSA-N", "inchi": "InChI=1S/C28H26O9S/c1-15-4-6-19(7-5-15)38(30,31)37-27-23(32-2)10-17(11-24(27)33-3)25-20-12-22-21(35-14-36-22)9-16(20)8-18-13-34-28(29)26(18)25/h4-7,9-12,18,25-26H,8,13-14H2,1-3H3/t18-,25+,26-/m0/s1", "smiles": "COc1cc(cc(OC)c1OS(=O)(=O)c2ccc(C)cc2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3440097, "pref_name": "4-(5-BENZOYL-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDIN-4-YL)BENZONITRILE", "inchikey": "XGFQJDUPRLVBRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O2/c1-12-16(18(23)15-5-3-2-4-6-15)17(22-19(24)21-12)14-9-7-13(11-20)8-10-14/h2-10,17H,1H3,(H2,21,22,24)", "smiles": "CC1=C(C(NC(=O)N1)c2ccc(cc2)C#N)C(=O)c3ccccc3"}, {"compound_id": 3443488, "pref_name": "3-METHOXY-2-METHYLCARBAZOLE-1,4-QUINONE", "inchikey": "CPWQXXPTIQPYTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO3/c1-7-12(16)11-10(13(17)14(7)18-2)8-5-3-4-6-9(8)15-11/h3-6,15H,1-2H3", "smiles": "COC1=C(C)C(=O)c2[nH]c3ccccc3c2C1=O"}, {"compound_id": 3447416, "pref_name": "(E/Z)-(2-((4-CHLOROPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "KHCSPYNZYIEBOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O3/c1-22-21-18(17-10-11-24-20-17)16-5-3-2-4-13(16)12-23-15-8-6-14(19)7-9-15/h2-11H,12H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccc(Cl)cc3"}, {"compound_id": 3247676, "pref_name": "TRISODIUM 4-AMINO-5-HYDROXY-3-[[4-[(2-HYDROXY-6-SULPHONATO-1-NAPHTHYL)AZO]PHENYL]AZO]-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "HINANDINUDNJPJ-UHFFFAOYSA-K", "inchi": "InChI=1/C32H23N7O11S3.3Na/c33-28-27-18(16-26(53(48,49)50)31(32(27)41)39-34-19-4-2-1-3-5-19)15-25(52(45,46)47)30(28)38-36-21-9-7-20(8-10-21)35-37-29-23-12-11-22(51(42,43)44)14-17(23)6-13-24(29)40;;;/h1-16,40-41H,33H2,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC(O)=C2N=NC3=CC=C(N=NC=4C(N)=C5C(C=C(C(N=NC=6C=CC=CC6)=C5O)S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])C=C3)=C1"}, {"compound_id": 3237566, "pref_name": "1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA[C]PYRAN-1-YL-\u00df-D-GLUCOPYRANOSIDE", "inchikey": "QEUFQRKTFMQBDN-KEECQJAZSA-N", "inchi": "InChI=1/C15H23O9/c1-15(21)4-7(17)6-2-3-22-14(9(6)15)24-12-11(19)10(18)8(5-16)23-13(12)20/h2-3,6-14,16-19,21H,4-5H2,1H3/q-1", "smiles": "[O-]C1OC(CO)C(O)C(O)C1OC2OC=CC3C(O)CC(O)(C)C23"}, {"compound_id": 3215553, "pref_name": "BENZENESULFONIC ACID, 2,2'-(CARBONYLDIIMINO)BIS[5-AMINO-", "inchikey": "YZINHSYVVYIZOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O7S2/c14-7-1-3-9(11(5-7)25(19,20)21)16-13(18)17-10-4-2-8(15)6-12(10)26(22,23)24/h1-6H,14-15H2,(H2,16,17,18)(H,19,20,21)(H,22,23,24)", "smiles": "Nc1cc(c(NC(=O)Nc2c(cc(N)cc2)S(=O)(=O)O)cc1)S(=O)(=O)O"}, {"compound_id": 3240837, "pref_name": "5-CHLORO-1,3-DIHYDRO-1-(4-PIPERIDINYL)-1H-BENZIMIDAZOLE-2-THIONE", "inchikey": "BEWMOLNFHXEXSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClN3S/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)", "smiles": "Clc1cc2c(cc1)n(C1CCNCC1)c(=S)[nH]2"}, {"compound_id": 3207030, "pref_name": "CARD-20(22)-ENOLIDE, 3-[(O-2,6-DIDEOXY-3-O-METHYL-\u00df-D-RIBO-HEXOPYRANOSYL-(1<U+2192>4)-O-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL-(1<U+2192>4)-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL)OXY]-12,14-DIHYDROXY-, (3\u00df,5\u00df,12\u00df)-", "inchikey": "IYJMSDVSVHDVGT-PEQKVOOWSA-N", "inchi": "InChI=1/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3", "smiles": "CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C"}, {"compound_id": 3194286, "pref_name": "N-METHYL-N-[3-PHENYL-3-(PYRIDIN-2-YL)PROPYL]ACETAMIDE", "inchikey": "VLRZUFDFIGKGCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O/c1-14(20)19(2)13-11-16(15-8-4-3-5-9-15)17-10-6-7-12-18-17/h3-10,12,16H,11,13H2,1-2H3", "smiles": "CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(C)=O"}, {"compound_id": 3448911, "pref_name": "N-{5-[2-(1-PYRROLIDINESULFAMOYL)-4,5-DIMETHOXY-BENZYL]-1,3,4-THIADIAZOL-2-YL}-N-(P-CHLOROPHENYL)AMINE", "inchikey": "SBKPMSFUSGSTEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClN4O4S2/c1-29-17-11-14(19(13-18(17)30-2)32(27,28)26-9-3-4-10-26)12-20-24-25-21(31-20)23-16-7-5-15(22)6-8-16/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,23,25)", "smiles": "COc1cc(Cc2nnc(Nc3ccc(Cl)cc3)s2)c(cc1OC)S(=O)(=O)N4CCCC4"}, {"compound_id": 3218460, "pref_name": "2'-DEOXY-5-IODOURIDINE 3',5'-DIACETATE", "inchikey": "LVDYIZDWXVFTQG-HBNTYKKESA-N", "inchi": "InChI=1/C13H15IN2O7/c1-6(17)21-5-10-9(22-7(2)18)3-11(23-10)16-4-8(14)12(19)15-13(16)20/h4,9-11H,3,5H2,1-2H3,(H,15,19,20)", "smiles": "O=C(OCC1OC(N2C=C(I)C(=O)NC2=O)CC1OC(=O)C)C"}, {"compound_id": 3458158, "pref_name": "1-(2-HYDROXY)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "UPWPYJHVRJWWMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N6O/c23-12-8-4-2-6-10(12)14-19-21-16-20-18-13-9-5-1-3-7-11(9)17-15(13)22(14)16/h1-8,17,23H", "smiles": "Oc1ccccc1c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3205509, "pref_name": "ANTHRA[9,1,2-CDE]BENZO[RST]PENTAPHENE-5,10-DIONE, 16-NITRO-", "inchikey": "LNNHYUOWYOSHPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H15NO4/c36-33-21-7-3-1-5-16(21)18-9-12-23-28-19(10-13-24(33)29(18)28)20-11-14-25-30-26(15-27(35(38)39)31(23)32(20)30)17-6-2-4-8-22(17)34(25)37/h1-15H", "smiles": "[O-][N+](=O)c1c2c3ccc4c5ccccc5C(=O)c5ccc(c6ccc7C(=O)c8ccccc8c(c1)c7c26)c3c45"}, {"compound_id": 3224596, "pref_name": "MERCURY, CHLORO(ETHANETHIOLATO)-", "inchikey": "HTXBTSLONDERBI-UHFFFAOYSA-L", "inchi": "InChI=1S/C2H6S.ClH.Hg/c1-2-3;;/h3H,2H2,1H3;1H;/q;;+2/p-2", "smiles": "CCS[Hg]Cl"}, {"compound_id": 2320736, "pref_name": "PIRPROFEN", "inchikey": "PIDSZXPFGCURGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)", "smiles": "CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1"}, {"compound_id": 3436114, "pref_name": "ETHYL 5-AMINO-4-(2-METHOXYPHENYL)-2-METHYL-7,8,9,10-TETRAHYDRO-6H-CYCLOHEPTA[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "HNAVIKSKUJRFAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O3/c1-4-30-24(28)19-14(2)26-23-21(20(19)16-11-8-9-13-18(16)29-3)22(25)15-10-6-5-7-12-17(15)27-23/h8-9,11,13H,4-7,10,12H2,1-3H3,(H2,25,26,27)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCCc3c(N)c2c1c4ccccc4OC"}, {"compound_id": 3203485, "pref_name": "N-(4-AMINO-2-ETHOXYPHENYL)ACETAMIDE", "inchikey": "DHGOCWAAYBDAIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-3-14-10-6-8(11)4-5-9(10)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)", "smiles": "CCOc1cc(N)ccc1NC(C)=O"}, {"compound_id": 2319987, "pref_name": "ASTEMIZOLE", "inchikey": "GXDALQBWZGODGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)", "smiles": "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1"}, {"compound_id": 3460685, "pref_name": "4-{4-[2-(4-(2-METHOXYQUINOXALIN-3-YL)PIPERAZIN-1-YLETHYL]PHENYL}-N,5-DIMETHYL THIAZOL-2-AMINE", "inchikey": "KJRAUHKUKPKEMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30N6OS/c1-18-23(30-26(27-2)34-18)20-10-8-19(9-11-20)12-13-31-14-16-32(17-15-31)24-25(33-3)29-22-7-5-4-6-21(22)28-24/h4-11H,12-17H2,1-3H3,(H,27,30)", "smiles": "CNc1nc(c(C)s1)c2ccc(CCN3CCN(CC3)c4nc5ccccc5nc4OC)cc2"}, {"compound_id": 3212037, "pref_name": "BUTANAMIDE, N,N'-(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS[3-OXO-", "inchikey": "QCGJBSHPJVTZSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O6/c1-13(25)9-21(27)23-17-7-5-15(11-19(17)29-3)16-6-8-18(20(12-16)30-4)24-22(28)10-14(2)26/h5-8,11-12H,9-10H2,1-4H3,(H,23,27)(H,24,28)", "smiles": "COc1c(NC(=O)CC(=O)C)ccc(c1)c1cc(OC)c(NC(=O)CC(=O)C)cc1"}, {"compound_id": 3254217, "pref_name": "2,5-DIMETHYLRESORCINOL", "inchikey": "GHVHDYYKJYXFGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-5-3-7(9)6(2)8(10)4-5/h3-4,9-10H,1-2H3", "smiles": "Cc1cc(O)c(C)c(O)c1"}, {"compound_id": 3220883, "pref_name": "ETHYL N-BENZYL-BETA-ALANINATE", "inchikey": "HCTJHQFFNDLDPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3", "smiles": "CCOC(=O)CCNCc1ccccc1"}, {"compound_id": 3437283, "pref_name": "5-CHLORO-3-[3-CHLORO-2-(2-CHLOROPHENYL)-4-OXAZETIDIN-1-YLIMINO]INDOLIN-2-ONE", "inchikey": "WVCWHLWGPAGHCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10Cl3N3O2/c18-8-5-6-12-10(7-8)14(16(24)21-12)22-23-15(13(20)17(23)25)9-3-1-2-4-11(9)19/h1-7,13,15H,(H,21,22,24)", "smiles": "ClC1C(N(\\N=C\\2/C(=O)Nc3ccc(Cl)cc23)C1=O)c4ccccc4Cl"}, {"compound_id": 3459805, "pref_name": "6-(3-CHLOROPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "VFCBYOKPNUZDSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3O3/c17-12-3-1-2-11(8-12)15-9-14(18-16(21)19-15)10-4-6-13(7-5-10)20(22)23/h1-8,15H,9H2,(H,19,21)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NC(=O)NC(C2)c3cccc(Cl)c3"}, {"compound_id": 3439569, "pref_name": "6-BROMO-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)-3-(4-(2-HYDROXY-4-METHOXYBENZYLIDENEAMINO)PHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "OOJCPBHRIZJFTM-JOXMEQDKSA-N", "inchi": "InChI=1S/C35H25BrCl2N4O3/c1-45-26-15-9-22(32(43)19-26)20-39-24-11-13-25(14-12-24)42-33(40-31-16-10-23(36)18-27(31)35(42)44)17-21-5-2-3-8-30(21)41-34-28(37)6-4-7-29(34)38/h2-16,18-20,41,43H,17H2,1H3/b39-20+", "smiles": "COc1ccc(\\C=N\\c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)c(O)c1"}, {"compound_id": 3205655, "pref_name": "3-NITROBENZOPHENONE", "inchikey": "MFYLRNKOXORIPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H", "smiles": "[O-][N+](=O)c1cccc(c1)C(=O)c1ccccc1"}, {"compound_id": 3211639, "pref_name": "BUTYRYLCARNITINE", "inchikey": "QWYFHHGCZUCMBN-SECBINFHSA-O", "inchi": "InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/p+1/t9-/m1/s1", "smiles": "CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C"}, {"compound_id": 2128305, "pref_name": "SUNITINIB", "inchikey": "WINHZLLDWRZWRT-ATVHPVEESA-N", "inchi": "InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-", "smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C"}, {"compound_id": 3221880, "pref_name": "VERATRALDEHYDE", "inchikey": "WJUFSDZVCOTFON-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3", "smiles": "COc1ccc(C=O)cc1OC"}, {"compound_id": 3218495, "pref_name": "OCTADECANAMIDE, N,N'-[IMINOBIS(2,1-ETHANEDIYLIMINO-2,1-ETHANEDIYL)]BIS-", "inchikey": "WHUNDDWVZDKWHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H91N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)48-41-39-46-37-35-45-36-38-47-40-42-49-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-47H,3-42H2,1-2H3,(H,48,50)(H,49,51)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3430040, "pref_name": "RUBIADIN", "inchikey": "IRZTUXPRIUZXMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3", "smiles": "Cc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O"}, {"compound_id": 3228598, "pref_name": "1,1,2,2-TETRAMETHYLCYCLOPROPANE", "inchikey": "JCHUCGKEGUAHEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14/c1-6(2)5-7(6,3)4/h5H2,1-4H3", "smiles": "CC1(C)CC1(C)C"}, {"compound_id": 3438751, "pref_name": "1,3-DIMETHYL-10-(3-(4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL)PROPYL)-7,8-DIHYDRO-1H-[1,3]DIAZEPINO[1,2-F]PURINE-2,4,9(3H,6H,10H)-TRIONE", "inchikey": "HKWJICHDSKBJBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N9O3/c1-26-18-17(19(33)27(2)22(26)34)31-10-3-6-16(32)30(21(31)25-18)11-5-9-28-12-14-29(15-13-28)20-23-7-4-8-24-20/h4,7-8H,3,5-6,9-15H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3N(CCCN4CCN(CC4)c5ncccn5)C(=O)CCCn3c2C1=O"}, {"compound_id": 2319693, "pref_name": "DSP-2230", "inchikey": "HHXCJIMPEJSJTG-SNVBAGLBSA-N", "inchi": "InChI=1S/C20H20F3N5O2/c1-10(19(24)29)25-9-16-26-15-5-6-17(27-20(15)28(16)11-3-2-4-11)30-12-7-13(21)18(23)14(22)8-12/h5-8,10-11,25H,2-4,9H2,1H3,(H2,24,29)/t10-/m1/s1", "smiles": "C[C@@H](NCc1nc2ccc(Oc3cc(F)c(F)c(F)c3)nc2n1C1CCC1)C(N)=O"}, {"compound_id": 3433012, "pref_name": "(1'S,2R,4R,5S,6R,10'E,12'E,14'S,15'S,16'E,19'R)-6-CYCLOHEXYL-4,7',15'-TRIHYDROXY-5,6',14',16'-TETRAMETHYL-2',20'-DIOXASPIRO[OXANE-2,21'-TRICYCLO[17.3.1.0^{4,9}]TRICOSANE]-4'(9'),5',7',10',12',16'-HEXAEN-3'-ONE", "inchikey": "LMCIBZKHUIIKIJ-VMBWWQNASA-N", "inchi": "InChI=1S/C35H48O7/c1-21-10-8-9-13-26-17-30(36)23(3)16-29(26)34(39)40-28-18-27(15-14-22(2)32(21)38)41-35(19-28)20-31(37)24(4)33(42-35)25-11-6-5-7-12-25/h8-10,13-14,16-17,21,24-25,27-28,31-33,36-38H,5-7,11-12,15,18-20H2,1-4H3/b10-8+,13-9+,22-14+/t21-,24-,27+,28-,31+,32-,33-,35-/m0/s1", "smiles": "C[C@H]1\\C=C\\C=C\\c2cc(O)c(C)cc2C(=O)O[C@H]3C[C@@H](C\\C=C(/C)\\[C@H]1O)O[C@]4(C3)C[C@@H](O)[C@H](C)[C@H](O4)C5CCCCC5"}, {"compound_id": 3429861, "pref_name": "(4-(BIS(4-FLUOROPHENYL)METHYL)PIPERAZIN-1-YL)(PHENYL)METHANONE ", "inchikey": "PBNJCINTNHFLBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22F2N2O/c25-21-10-6-18(7-11-21)23(19-8-12-22(26)13-9-19)27-14-16-28(17-15-27)24(29)20-4-2-1-3-5-20/h1-13,23H,14-17H2", "smiles": "Fc1ccc(cc1)C(N2CCN(CC2)C(=O)c3ccccc3)c4ccc(F)cc4"}, {"compound_id": 3226018, "pref_name": "4-[(3-FLUOROPHENYL)METHOXY]BENZALDEHYDE", "inchikey": "DNKSIIHRKWTIRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11FO2/c15-13-3-1-2-12(8-13)10-17-14-6-4-11(9-16)5-7-14/h1-9H,10H2", "smiles": "Fc1cccc(COc2ccc(C=O)cc2)c1"}, {"compound_id": 3261127, "pref_name": "OXINDANAC", "inchikey": "XMTKXTUIUKKGIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O4/c18-15-9-13-11(6-7-12(13)17(20)21)8-14(15)16(19)10-4-2-1-3-5-10/h1-5,8-9,12,18H,6-7H2,(H,20,21)", "smiles": "OC(=O)C1CCc2cc(c(O)cc12)C(=O)c3ccccc3"}, {"compound_id": 3443266, "pref_name": "TETRAHYDROPIPLARTINE", "inchikey": "OTBKATNIYSZVJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h10-11H,4-9H2,1-3H3", "smiles": "COc1cc(CCC(=O)N2CCCCC2=O)cc(OC)c1OC"}, {"compound_id": 3243500, "pref_name": "STA-12DC", "inchikey": "TXZJUAOIWAHRMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H36O7S/c25-23(26)11-6-4-2-1-3-5-9-18-13-14-19(10-7-8-12-24(27)28)22-17-20(32(29,30)31)15-16-21(18)22/h15-19H,1-14H2,(H,25,26)(H,27,28)(H,29,30,31)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCCCC(=O)O)CCCCC(=O)O"}, {"compound_id": 3204866, "pref_name": "AMINES, COCO, 15EO", "inchikey": "SGSAWUPJNFMHFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H87NO15/c1-2-3-4-5-6-7-8-9-10-11-13-44-15-17-46-19-21-48-23-25-50-27-29-52-31-33-54-35-37-56-39-41-58-42-40-57-38-36-55-34-32-53-30-28-51-26-24-49-22-20-47-18-16-45-14-12-43/h2-43H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3233761, "pref_name": "C16-DATS", "inchikey": "NSSHWUGJTKRXNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H36O3S/c1-3-5-7-8-10-12-18-13-14-19(11-9-6-4-2)22-17-20(26(23,24)25)15-16-21(18)22/h15-19H,3-14H2,1-2H3,(H,23,24,25)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCC)CCCCC"}, {"compound_id": 3198059, "pref_name": "5-CHLOROSULPHONYL-2-ANISIC ACID", "inchikey": "OUBZCDOQEMLMAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO5S/c1-14-7-3-2-5(15(9,12)13)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "COc1ccc(cc1C(=O)O)S(=O)(=O)Cl"}, {"compound_id": 3439651, "pref_name": "2-[{(ETHYL)AMINO}METHYL]-8-PHENYL-PYRAZOLO[3,4-D][1,3,4]THIADIAZOLO[3,2-A]PYRIMIDIN-4(1H)-ONE", "inchikey": "PJIQBKFIHMYUOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N6OS/c1-2-16-9-12-19-21-14(22)11-8-17-20(10-6-4-3-5-7-10)13(11)18-15(21)23-12/h3-8,16H,2,9H2,1H3", "smiles": "CCNCC1=NN2C(=Nc3c(cnn3c4ccccc4)C2=O)S1"}, {"compound_id": 3213700, "pref_name": "2-TETRADECYLGLYCIDIC ACID", "inchikey": "FGIJQXGDQVNWKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(15-20-17)16(18)19/h2-15H2,1H3,(H,18,19)", "smiles": "CCCCCCCCCCCCCCC1(CO1)C(O)=O"}, {"compound_id": 3431115, "pref_name": "PARAQUAT DICHLORIDE", "inchikey": "FIKAKWIAUPDISJ-UHFFFAOYSA-L", "inchi": "InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].C[n+]1ccc(cc1)c2cc[n+](C)cc2"}, {"compound_id": 3260769, "pref_name": "N-ETHYL-2,2,4-TRIMETHYLVALERAMIDE", "inchikey": "SKTXMQIOGATBLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO/c1-6-11-9(12)10(4,5)7-8(2)3/h8H,6-7H2,1-5H3,(H,11,12)", "smiles": "CCNC(=O)C(C)(C)CC(C)C"}, {"compound_id": 2128658, "pref_name": "VESNARINONE", "inchikey": "ZVNYJIZDIRKMBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)", "smiles": "COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC"}, {"compound_id": 3241013, "pref_name": "2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-N-[4-[[[(4-CYANOPHENYL)AMINO]CARBONYL]AMINO]-3-HYDROXYPHENYL]HEXANAMIDE", "inchikey": "OSUJLNYIBSFLGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C36H46N4O4/c1-8-11-12-32(44-31-20-15-25(35(4,5)9-2)21-28(31)36(6,7)10-3)33(42)38-27-18-19-29(30(41)22-27)40-34(43)39-26-16-13-24(23-37)14-17-26/h13-22,32,41H,8-12H2,1-7H3,(H,38,42)(H2,39,40,43)", "smiles": "N#CC1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2O)NC(=O)C(OC3=CC=C(C=C3C(C)(C)CC)C(C)(C)CC)CCCC"}, {"compound_id": 3197355, "pref_name": "[2-(O-TOLYL)-1,3-DIOXOLAN-4-YL]METHANOL", "inchikey": "SZESZZKBJJPMKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-8-4-2-3-5-10(8)11-13-7-9(6-12)14-11/h2-5,9,11-12H,6-7H2,1H3", "smiles": "Cc1ccccc1C2OCC(O2)CO"}, {"compound_id": 3204343, "pref_name": "[D-ABA1]MC-LR", "inchikey": "HZMZGNIOSQSPQA-PTZXCAQDSA-N", "inchi": "InChI=1S/C50H76N10O12/c1-11-34-45(65)58-38(24-27(2)3)47(67)59-41(49(70)71)31(7)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(4)25-29(5)39(72-10)26-33-16-13-12-14-17-33)30(6)42(62)57-37(48(68)69)21-22-40(61)60(9)32(8)44(64)54-34/h12-14,16-17,19-20,25,27,29-31,34-39,41H,8,11,15,18,21-24,26H2,1-7,9-10H3,(H,54,64)(H,55,66)(H,56,63)(H,57,62)(H,58,65)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-25+/t29-,30-,31-,34+,35-,36-,37+,38-,39-,41+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3427511, "pref_name": "NORBURIMAMIDE", "inchikey": "RGIDMSNTKAZSFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N4S/c1-9-8(13)11-4-2-3-7-5-10-6-12-7/h5-6H,2-4H2,1H3,(H,10,12)(H2,9,11,13)", "smiles": "C\\N=C(/S)\\NCCCc1c[nH]cn1"}, {"compound_id": 3252600, "pref_name": "3,3,4,4-TETRAFLUORO-2-BUTANOL", "inchikey": "UPMGUZUMWYWMKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6F4O/c1-2(9)4(7,8)3(5)6/h2-3,9H,1H3", "smiles": "CC(O)C(F)(F)C(F)F"}, {"compound_id": 3194797, "pref_name": "BOPINDOLOL", "inchikey": "UUOJIACWOAYWEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3", "smiles": "Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1"}, {"compound_id": 2320336, "pref_name": "PROPOXYCAINE", "inchikey": "CAJIGINSTLKQMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3", "smiles": "CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC"}, {"compound_id": 3459143, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(4-HYDROXY-3-METHOXYPHENYL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "KUWCIKUEXVTDDX-WUXMJOGZSA-N", "inchi": "InChI=1S/C25H21N3O4S/c1-32-23-14-16(7-13-22(23)30)6-12-21(29)17-8-10-18(11-9-17)26-24(31)15-33-25-27-19-4-2-3-5-20(19)28-25/h2-14,30H,15H2,1H3,(H,26,31)(H,27,28)/b12-6+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)ccc1O"}, {"compound_id": 3438699, "pref_name": "1-(CARBOXY(PHENYL)METHYL)-6,8-DIFLUORO-7-(4-METHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "VEMBKRAYZFTMMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21F2N3O5/c1-26-7-9-27(10-8-26)20-16(24)11-14-19(17(20)25)28(12-15(21(14)29)22(30)31)18(23(32)33)13-5-3-2-4-6-13/h2-6,11-12,18H,7-10H2,1H3,(H,30,31)(H,32,33)", "smiles": "CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(C(C(=O)O)c4ccccc4)c3c2F)C(=O)O"}, {"compound_id": 3429080, "pref_name": "2-(4-(1-(DIETHYLAMINO)ETHYL)PHENOXY)-5,6-DIMETHOXY-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "PFFIGJRGVPXHLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO4/c1-6-24(7-2)15(3)16-8-10-18(11-9-16)28-22-13-17-12-20(26-4)21(27-5)14-19(17)23(22)25/h8-12,14-15,22H,6-7,13H2,1-5H3", "smiles": "CCN(CC)C(C)c1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1"}, {"compound_id": 3237225, "pref_name": "TRISODIUM 7-[[[[6-[(O-ANISYL)AZO]-5-HYDROXY-7-SULPHONATO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-4-HYDROXY-3-[(6-SULPHONATO-2-NAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "CNYSXZSGKHOFQU-UHFFFAOYSA-K", "inchi": "InChI=1/C39H30N6O13S3.3Na/c1-58-32-5-3-2-4-23(32)20-40-44-35-33(60(52,53)54)18-24-15-26(9-12-30(24)37(35)46)41-39(48)42-27-10-13-31-25(16-27)19-34(61(55,56)57)36(38(31)47)45-43-28-8-6-22-17-29(59(49,50)51)11-7-21(22)14-28;;;/h2-19,46-47H,20H2,1H3,(H2,41,42,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC4=CC(=CC=C4C3)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])NC=5C=CC=6C(C5)=CC(=C(N=NCC=7C=CC=CC7OC)C6O)S(=O)(=O)[O-]"}, {"compound_id": 3226757, "pref_name": "S-(2,3-DINITROPHENYL)GLUTATHIONE", "inchikey": "VZZVSNSQKIKBLC-IUCAKERBSA-N", "inchi": "InChI=1S/C16H19N5O10S/c17-8(16(26)27)4-5-12(22)19-9(15(25)18-6-13(23)24)7-32-11-3-1-2-10(20(28)29)14(11)21(30)31/h1-3,8-9H,4-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t8-,9-/m0/s1", "smiles": "c1cc(c(c(c1)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)N(=O)=O)N(=O)=O"}, {"compound_id": 2123504, "pref_name": "CLORAZEPATE DIPOTASSIUM", "inchikey": "QCHSEDTUUKDTIG-UHFFFAOYSA-L", "inchi": "InChI=1S/C16H11ClN2O3.2K.H2O/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;;;/h1-8,14H,(H,18,20)(H,21,22);;;1H2/q;2*+1;/p-2", "smiles": "O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.[K+].[K+].[OH-]"}, {"compound_id": 3232450, "pref_name": "2-(DIBUTYLAMINO)ETHANOL", "inchikey": "IWSZDQRGNFLMJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23NO/c1-3-5-7-11(9-10-12)8-6-4-2/h12H,3-10H2,1-2H3", "smiles": "CCCCN(CCO)CCCC"}, {"compound_id": 3221506, "pref_name": "5-(ACETYLAMINO)-4-HYDROXY-3-[[2-METHOXY-5-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "OHZBVTLENAKXOY-UHFFFAOYSA-N", "inchi": "InChI=1/C21H21N3O15S4/c1-11(25)22-16-10-14(41(29,30)31)7-12-8-18(42(32,33)34)20(21(26)19(12)16)24-23-15-9-13(3-4-17(15)38-2)40(27,28)6-5-39-43(35,36)37/h3-4,7-10,26H,5-6H2,1-2H3,(H,22,25)(H,29,30,31)(H,32,33,34)(H,35,36,37)", "smiles": "O=C(NC1=CC(=CC=2C=C(C(N=NC3=CC(=CC=C3OC)S(=O)(=O)CCOS(=O)(=O)O)=C(O)C21)S(=O)(=O)O)S(=O)(=O)O)C"}, {"compound_id": 3443610, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID[4-(PHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "ZOZUIMPZOAWOAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21ClN4O5S/c28-23-15-21-25(20-7-4-12-29-24(20)23)32(13-14-33)16-22(26(21)34)27(35)30-17-8-10-19(11-9-17)38(36,37)31-18-5-2-1-3-6-18/h1-12,15-16,31,33H,13-14H2,(H,30,35)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccccc3)C(=O)c4cc(Cl)c5ncccc5c14"}, {"compound_id": 3215280, "pref_name": "4-CHLORO-1-(2-THIENYL)BUTAN-1-ONE", "inchikey": "NPFQPHILVMHTKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClOS/c9-5-1-3-7(10)8-4-2-6-11-8/h2,4,6H,1,3,5H2", "smiles": "ClCCCC(=O)c1cccs1"}, {"compound_id": 3236493, "pref_name": "M-FLUOROBENZENETHIOL", "inchikey": "ZDEUGINAVLMAET-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5FS/c7-5-2-1-3-6(8)4-5/h1-4,8H", "smiles": "FC1=CC=CC(S)=C1"}, {"compound_id": 3243605, "pref_name": "2-NITRO-2-PHENYLPROPANE-1,3-DIOL", "inchikey": "AJRYCRIQZBMNEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4/c11-6-9(7-12,10(13)14)8-4-2-1-3-5-8/h1-5,11-12H,6-7H2", "smiles": "OCC(CO)(c1ccccc1)[N+]([O-])=O"}, {"compound_id": 3202191, "pref_name": "CYCLOHEXANEMETHANOL, 1-PHENYL-", "inchikey": "NZIDEIRWYRJYAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c14-11-13(9-5-2-6-10-13)12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2", "smiles": "OCC1(CCCCC1)c1ccccc1"}, {"compound_id": 3208692, "pref_name": "ISOEUGENYL ACETATE", "inchikey": "IUSBVFZKQJGVEP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3", "smiles": "COc1cc(ccc1OC(C)=O)C=CC"}, {"compound_id": 3454056, "pref_name": "N-(3,5-DICHLORO-4-PROPOXYPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "ZRIFJAMMWXCWSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16Cl2N2O2/c1-3-5-17-12-10(13)6-9(7-11(12)14)15-8-16-18-4-2/h6-8H,3-5H2,1-2H3,(H,15,16)", "smiles": "CCCOc1c(Cl)cc(N\\C=N\\OCC)cc1Cl"}, {"compound_id": 3430355, "pref_name": "N-(2-METHYLBENZYL)-2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "PZWIQKRGUIBAAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3O2S/c1-13-5-3-4-6-15(13)12-24-18-11-17(20(21,22)23)25-19(26-18)14-7-9-16(10-8-14)29(2,27)28/h3-11H,12H2,1-2H3,(H,24,25,26)", "smiles": "Cc1ccccc1CNc2cc(nc(n2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F"}, {"compound_id": 3254735, "pref_name": "2-SEC-BUTYL-N-ETHYL-4-METHYLVALERAMIDE", "inchikey": "QVCDGEQFSCTPBS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25NO/c1-6-10(5)11(8-9(3)4)12(14)13-7-2/h9-11H,6-8H2,1-5H3,(H,13,14)", "smiles": "O=C(NCC)C(CC(C)C)C(C)CC"}, {"compound_id": 3246990, "pref_name": "1,3-DIBROMO-5,5-DIMETHYLHYDANTOIN", "inchikey": "VRLDVERQJMEPIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6Br2N2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3", "smiles": "CC1(C)N(Br)C(=O)N(Br)C1=O"}, {"compound_id": 3434480, "pref_name": "(E)-6-METHYL-3-(1-(PHENYLAMINO)ETHYLIDENE)-3H-PYRAN-2,4-DIONE", "inchikey": "WYTFRQXAGBYRJN-JLHYYAGUSA-N", "inchi": "InChI=1S/C14H13NO3/c1-9-8-12(16)13(14(17)18-9)10(2)15-11-6-4-3-5-7-11/h3-8,15H,1-2H3/b13-10+", "smiles": "C\\C(=C\\1/C(=O)OC(=CC1=O)C)\\Nc2ccccc2"}, {"compound_id": 3261715, "pref_name": "4-CHLORO-2-NITRO-M-CRESOL", "inchikey": "CPLAVZOCFVGOGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c1-4-5(8)2-3-6(10)7(4)9(11)12/h2-3,10H,1H3", "smiles": "Cc1c(Cl)ccc(O)c1[N+](=O)[O-]"}, {"compound_id": 3451659, "pref_name": "5-BENZOYL-4-(4-HYDROXY-3-METHOXYPHENYL)-6-PHENYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "NSFHKCWSUNHUMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2O4/c1-30-19-14-17(12-13-18(19)27)22-20(23(28)16-10-6-3-7-11-16)21(25-24(29)26-22)15-8-4-2-5-9-15/h2-14,22,27H,1H3,(H2,25,26,29)", "smiles": "COc1cc(ccc1O)C2NC(=O)NC(=C2C(=O)c3ccccc3)c4ccccc4"}, {"compound_id": 2124531, "pref_name": "LUSUTROMBOPAG", "inchikey": "NOZIJMHMKORZBA-KJCUYJGMSA-N", "inchi": "InChI=1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1", "smiles": "CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\\C)C(=O)O)c(Cl)c3)n2)c1OC"}, {"compound_id": 3232370, "pref_name": "4-CHLOROANILINE", "inchikey": "QSNSCYSYFYORTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2", "smiles": "NC1=CC=C(Cl)C=C1"}, {"compound_id": 3197650, "pref_name": "2,2-DIPHENYLETHYLAMINE", "inchikey": "RXMTUVIKZRXSSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11,15H2", "smiles": "NCC(c1ccccc1)c1ccccc1"}, {"compound_id": 3226174, "pref_name": "2-PENTENEDIOIC ACID, DIETHYL ESTER", "inchikey": "JHCKGVJZNIWNJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-", "smiles": "CCOC(=O)C/C=CC(=O)OCC"}, {"compound_id": 3460175, "pref_name": "(2Z,4Z)-N-(3-CHLOROPHENYL)-8-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "AUKWFJJEPZXQSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN4S/c1-11-5-6-16-12(7-11)8-13-10-20-23-18(24-17(13)22-16)21-15-4-2-3-14(19)9-15/h2-10H,1H3,(H,21,23)", "smiles": "Cc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4cccc(Cl)c4"}, {"compound_id": 3458738, "pref_name": "2-{[(1H-BENZIMIDAZOL-2-YL)SULFINYL]METHYL}-4-METHOXY-5-PHENYLTHIENO[2,3-D]PYRIMIDINE", "inchikey": "OBSWXWJSIGYYJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O2S2/c1-27-19-18-14(13-7-3-2-4-8-13)11-28-20(18)25-17(24-19)12-29(26)21-22-15-9-5-6-10-16(15)23-21/h2-11H,12H2,1H3,(H,22,23)", "smiles": "COc1nc(C[S+]([O-])c2nc3ccccc3[nH]2)nc4scc(c5ccccc5)c14"}, {"compound_id": 2324904, "pref_name": "SNDX-5613", "inchikey": "AXNUWYROYVRYIM-OQIJCFCCSA-N", "inchi": "InChI=1S/2C32H47FN6O4S.3C4H4O4/c2*1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2;3*5-3(6)1-2-4(7)8/h2*9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+/t2*24-,26-;;;", "smiles": "CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C.CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3210239, "pref_name": "METHYL TETRAPROPYLENEBENZENESULPHONATE", "inchikey": "UHTWOEBPFGWBTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32O3S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)23(20,21)22-2/h14-17H,3-13H2,1-2H3", "smiles": "CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)OC"}, {"compound_id": 3244603, "pref_name": "2-PROPOXYETHYLAMINE", "inchikey": "HMWXCSCBUXKXSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO/c1-2-4-7-5-3-6/h2-6H2,1H3", "smiles": "CCCOCCN"}, {"compound_id": 3243939, "pref_name": "2,2-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYL BISMETHACRYLATE", "inchikey": "GQPVFBDWIUVLHG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O6/c1-9(2)11(16)18-7-13(5-14,6-15)8-19-12(17)10(3)4/h14-15H,1,3,5-8H2,2,4H3", "smiles": "O=C(OCC(CO)(CO)COC(=O)C(=C)C)C(=C)C"}, {"compound_id": 2124941, "pref_name": "PENTOLINIUM TARTRATE", "inchikey": "HSMKTIKKPMTUQH-WBPXWQEISA-L", "inchi": "InChI=1S/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17;2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2/t;2*1-,2-/m.11/s1", "smiles": "C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O"}, {"compound_id": 3248165, "pref_name": "1-PROPYNE, 3-CHLORO-", "inchikey": "LJZPPWWHKPGCHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3Cl/c1-2-3-4/h1H,3H2", "smiles": "ClCC#C"}, {"compound_id": 3218231, "pref_name": "DIDODECYL 4-[1-(4-HYDROXYPHENYL)-1-METHYLETHYL]PHENYL PHOSPHITE", "inchikey": "VBQRJCUGJJZMHY-UHFFFAOYSA-N", "inchi": "InChI=1/C39H65O4P/c1-5-7-9-11-13-15-17-19-21-23-33-41-44(42-34-24-22-20-18-16-14-12-10-8-6-2)43-38-31-27-36(28-32-38)39(3,4)35-25-29-37(40)30-26-35/h25-32,40H,5-24,33-34H2,1-4H3", "smiles": "OC1=CC=C(C=C1)C(C2=CC=C(OP(OCCCCCCCCCCCC)OCCCCCCCCCCCC)C=C2)(C)C"}, {"compound_id": 3209910, "pref_name": "TETRAHYDRO-2-PYRIMIDINONE", "inchikey": "NQPJDJVGBDHCAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)", "smiles": "O=C1NCCCN1"}, {"compound_id": 3193065, "pref_name": "3-HYDROXYISOHEPTANOIC ACID", "inchikey": "SCAWECGFPWPHAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-5(2)3-6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)", "smiles": "CC(C)CC(O)CC(O)=O"}, {"compound_id": 3208393, "pref_name": "ZOPICLONE,\u00c2\u00a0N\u00c2\u00a0OXIDE", "inchikey": "DBSAMPORSYCNLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN6O4/c1-22-6-8-23(9-7-22)17(26)28-16-14-13(19-4-5-20-14)15(25)24(16,27)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3", "smiles": "CN1CCN(CC1)C(=O)OC1c2nccnc2C(=O)N1(=O)c1ccc(Cl)cn1"}, {"compound_id": 2123948, "pref_name": "ETRETINATE", "inchikey": "HQMNCQVAMBCHCO-DJRRULDNSA-N", "inchi": "InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+", "smiles": "CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C"}, {"compound_id": 3207448, "pref_name": "N,N-DIETHYL PERFLUOROOCTANE SULFONAMIDE", "inchikey": "YMACLHHWYOVAOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F17NO2S/c1-3-30(4-2)33(31,32)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h3-4H2,1-2H3", "smiles": "CCN(CC)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3443012, "pref_name": "METHYL 4'-((1,2'-DIMETHYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)METHYL)BIPHENYL-2-CARBOXYLATE", "inchikey": "QERHVVWLZALDLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H26N4O2/c1-20-32-27-17-16-23(30-33-26-10-6-7-11-28(26)34(30)2)18-29(27)35(20)19-21-12-14-22(15-13-21)24-8-4-5-9-25(24)31(36)37-3/h4-18H,19H2,1-3H3", "smiles": "COC(=O)c1ccccc1c2ccc(Cn3c(C)nc4ccc(cc34)c5nc6ccccc6n5C)cc2"}, {"compound_id": 3234410, "pref_name": "(METHYLIMINO)DIETHANE-1,2-DIYL DISTEARATE", "inchikey": "TZMDJYBJDWYXPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H81NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-38-36-42(3)37-39-46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-39H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCN(C)CCOC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3445688, "pref_name": "2-{2-[4-(4-CHLOROPHENOXY)BENZYLIDENE]HYDRAZINYL}-1,3-BENZOTHIAZOLE", "inchikey": "JOKIPZMKVOKKTO-LPYMAVHISA-N", "inchi": "InChI=1S/C20H14ClN3OS/c21-15-7-11-17(12-8-15)25-16-9-5-14(6-10-16)13-22-24-20-23-18-3-1-2-4-19(18)26-20/h1-13H,(H,23,24)/b22-13+", "smiles": "Clc1ccc(Oc2ccc(\\C=N\\Nc3nc4ccccc4s3)cc2)cc1"}, {"compound_id": 2124653, "pref_name": "METHYSERGIDE MALEATE", "inchikey": "LWYXFDXUMVEZKS-TZTNOGQLSA-N", "inchi": "InChI=1S/C21H27N3O2.C4H4O4/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14;5-3(6)1-2-4(7)8/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15?,19-;/m1./s1", "smiles": "CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3212135, "pref_name": "CARBAMIC ACID, N-(4,6-DIMETHOXY-2-PYRIMIDINYL)-, PHENYL ESTER", "inchikey": "MESPVSMSORHLAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O4/c1-18-10-8-11(19-2)15-12(14-10)16-13(17)20-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15,16,17)", "smiles": "COc1cc(OC)nc(NC(=O)Oc2ccccc2)n1"}, {"compound_id": 3193859, "pref_name": "TELAPREVIR", "inchikey": "BBAWEDCPNXPBQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)", "smiles": "CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1"}, {"compound_id": 3248508, "pref_name": "ETHYL 3-(2,5,6,6-TETRAMETHYL-2-CYCLOHEXEN-1-YL)ACRYLATE", "inchikey": "GJXNQRBVBFMDDP-MDZDMXLPSA-N", "inchi": "InChI=1/C15H24O2/c1-6-17-14(16)10-9-13-11(2)7-8-12(3)15(13,4)5/h7,9-10,12-13H,6,8H2,1-5H3", "smiles": "O=C(OCC)C=CC1C(=CCC(C)C1(C)C)C"}, {"compound_id": 3448361, "pref_name": "ETHYLENE GLYCOL DIFORMATE", "inchikey": "IKCQWKJZLSDDSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4/c5-3-7-1-2-8-4-6/h3-4H,1-2H2", "smiles": "O=COCCOC=O"}, {"compound_id": 3225098, "pref_name": "THEASPIRANE", "inchikey": "GYUZHTWCNKINPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3", "smiles": "CC1CCC2(O1)C(=CCCC2(C)C)C"}, {"compound_id": 3223149, "pref_name": "OCTANOIC ACID, TETRADECYL ESTER", "inchikey": "HJUSCZXBOMVODD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-24-22(23)20-18-16-8-6-4-2/h3-21H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CCCCCCC"}, {"compound_id": 3256476, "pref_name": "4-(BUTYLAMINOMETHYL)-7-METHOXYCOUMARIN", "inchikey": "AHKHKMDMRHPLNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO3/c1-3-4-7-16-10-11-8-15(17)19-14-9-12(18-2)5-6-13(11)14/h5-6,8-9,16H,3-4,7,10H2,1-2H3", "smiles": "CCCCNCc1cc(=O)oc2cc(ccc12)OC"}, {"compound_id": 3203541, "pref_name": "PHOSPHINE, TRIS(2-METHYLPHENYL)-", "inchikey": "COIOYMYWGDAQPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21P/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3/h4-15H,1-3H3", "smiles": "Cc1c(cccc1)P(c1c(C)cccc1)c1c(C)cccc1"}, {"compound_id": 3243353, "pref_name": "2-HYDROXY-5-(1-OXOOCTYL)BENZOIC ACID                         ", "inchikey": "IXIGWKNBFPKCCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)", "smiles": "CCCCCCCC(=O)c1ccc(O)c(c1)C(O)=O"}, {"compound_id": 3200835, "pref_name": "IODOMETHYLMERCURY", "inchikey": "JVDIOYBHEYUIBM-UHFFFAOYSA-M", "inchi": "InChI=1/CH3.Hg.HI/h1H3;;1H/q;+1;/p-1/rCH3HgI/c1-2-3/h1H3", "smiles": "I[Hg]C"}, {"compound_id": 3236554, "pref_name": "2-(2-CHLOROPHENOXY)ACETAMIDE", "inchikey": "VFUNLXYSSCTXBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H2,10,11)", "smiles": "NC(=O)COc1ccccc1Cl"}, {"compound_id": 3440564, "pref_name": "3-DEACETYLCALONECTRIN", "inchikey": "QZTZCULVUHASFZ-TYENPDHQSA-N", "inchi": "InChI=1S/C18H26O5/c1-11-4-7-17(9-21-12(2)19)14(8-11)23-15-13(20)5-6-16(17,3)18(15)10-22-18/h8,13-15,20H,4-7,9-10H2,1-3H3/t13-,14-,15-,16-,17-,18-/m1/s1", "smiles": "CC(=O)OC[C@]12CCC(=C[C@H]1O[C@@H]3[C@H](O)CC[C@@]2(C)[C@@]34CO4)C"}, {"compound_id": 3258781, "pref_name": "2,3,6,8-TETRACHLORODIBENZOFURAN", "inchikey": "SPMZHWVRMWWTSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-7-6-3-8(14)9(15)4-11(6)17-12(7)10(16)2-5/h1-4H", "smiles": "ClC1=CC(Cl)=C2OC3=CC(Cl)=C(Cl)C=C3C2=C1;Clc1cc(Cl)c2oc3cc(Cl)c(Cl)cc3c2c1"}, {"compound_id": 3232209, "pref_name": "3-[(AMINOCARBONYL)AMINO]ALANINE", "inchikey": "GZYFIMLSHBLMKF-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)", "smiles": "O=C(N)NCC(N)C(=O)O"}, {"compound_id": 3446445, "pref_name": "5-PHENYL-7-(2-(PIPERAZIN-1-YL)ETHYL)-1,8-NAPHTHYRIDIN-2-OL", "inchikey": "SWBBQNPNAHOSMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O/c25-19-7-6-17-18(15-4-2-1-3-5-15)14-16(22-20(17)23-19)8-11-24-12-9-21-10-13-24/h1-7,14,21H,8-13H2,(H,22,23,25)", "smiles": "Oc1ccc2c(cc(CCN3CCNCC3)nc2n1)c4ccccc4"}, {"compound_id": 3459514, "pref_name": "1,2-TETRADECANEDIOL 1-(HYDROGENSULFATE)SODIUM SALT", "inchikey": "GBPDUHLCUCVBPY-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H30O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14(15)13-19-20(16,17)18;/h14-15H,2-13H2,1H3,(H,16,17,18);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCCC(O)COS(=O)(=O)[O-]"}, {"compound_id": 3213466, "pref_name": "[(10-METHYL-1,3,8-TRIAZATRICYCLO[7.4.0.02,7]TRIDECA-2(7),3,5,8,10,12-HEXAEN-4-YL)AMINO] HYDROGEN SULFATE", "inchikey": "OIPHNBSYKGNFRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N4O4S/c1-7-3-2-6-15-10(7)12-8-4-5-9(13-11(8)15)14-19-20(16,17)18/h2-6H,1H3,(H,13,14)(H,16,17,18)", "smiles": "Cc1cccn2c1nc1ccc(nc21)NOS(=O)(=O)O"}, {"compound_id": 3212686, "pref_name": "[2S-(2A,5A,6\u00df)]-3,3-DIMETHYL-7-OXO-6-(PHENOXYACETAMIDO)-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID 4-OXIDE", "inchikey": "DNPOVSLJNLLGMA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18N2O6S/c1-16(2)12(15(21)22)18-13(20)11(14(18)25(16)23)17-10(19)8-24-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)", "smiles": "O=C(O)C1N2C(=O)C(NC(=O)COC=3C=CC=CC3)C2S(=O)C1(C)C"}, {"compound_id": 3226890, "pref_name": "BENZOIC ACID, 3,4-DIMETHOXY-, ETHYL ESTER", "inchikey": "AYYNUGSDPRDVCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-4-15-11(12)8-5-6-9(13-2)10(7-8)14-3/h5-7H,4H2,1-3H3", "smiles": "CCOC(=O)c1ccc(OC)c(OC)c1"}, {"compound_id": 3219871, "pref_name": "ETHANONE, 1-(2-THIENYL)-", "inchikey": "WYJOVVXUZNRJQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3", "smiles": "CC(=O)c1cccs1"}, {"compound_id": 3259924, "pref_name": "CYCLOPENT-3-EN-1-ONE", "inchikey": "KQAVUGAZLAPNJY-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6O/c6-5-3-1-2-4-5/h1-2H,3-4H2", "smiles": "O=C1CC=CC1"}, {"compound_id": 3202694, "pref_name": "1-NAPHTHALENESULFONIC ACID, 7-[(4-AMINOBENZOYL)AMINO]-3-HYDROXY-", "inchikey": "PZSWEZPRWRUNGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O5S/c18-12-4-1-10(2-5-12)17(21)19-13-6-3-11-7-14(20)9-16(15(11)8-13)25(22,23)24/h1-9,20H,18H2,(H,19,21)(H,22,23,24)", "smiles": "Nc1ccc(cc1)C(=O)Nc1cc2c(cc(O)cc2cc1)S(=O)(=O)O"}, {"compound_id": 2320926, "pref_name": "POTASSIUM BICARBONATE", "inchikey": "TYJJADVDDVDEDZ-UHFFFAOYSA-M", "inchi": "InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1", "smiles": "O=C([O-])O.[K+]"}, {"compound_id": 3434933, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "UNILGRGEDYHKNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F4IN2O2S/c1-19(2,10-30-3)27-18(29)16-12(5-4-6-15(16)25)17(28)26-11-7-8-14(21)13(9-11)20(22,23)24/h4-9H,10H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(F)c(c2)C(F)(F)F"}, {"compound_id": 3260092, "pref_name": "O-BENZYL-N-TERT-BUTOXYCARBONYL-L-THREONINE", "inchikey": "CTXPLTPDOISPTE-YUZLPWPTSA-N", "inchi": "InChI=1/C16H23NO5/c1-11(21-10-12-8-6-5-7-9-12)13(14(18)19)17-15(20)22-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)C(OCC=1C=CC=CC1)C"}, {"compound_id": 3233672, "pref_name": "3,6,9,12-TETRAOXATETRADECA-1,13-DIENE", "inchikey": "CYIGRWUIQAVBFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-3-11-5-7-13-9-10-14-8-6-12-4-2/h3-4H,1-2,5-10H2", "smiles": "C=COCCOCCOCCOC=C"}, {"compound_id": 3452155, "pref_name": "1-[2-(6-NITRO-4-OXO-2-PHENYL-4H-QUINAZOLIN-3-YL)-ETHYL]-3-PHENYL-UREA", "inchikey": "HCZAPQIILSGKMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N5O4/c29-22-19-15-18(28(31)32)11-12-20(19)26-21(16-7-3-1-4-8-16)27(22)14-13-24-23(30)25-17-9-5-2-6-10-17/h1-12,15H,13-14H2,(H2,24,25,30)", "smiles": "[O-][N+](=O)c1ccc2N=C(N(CCNC(=O)Nc3ccccc3)C(=O)c2c1)c4ccccc4"}, {"compound_id": 3454328, "pref_name": "2-CHLORO-N-(2-ETHOXY-3-ISOPROPYLPHENYL)NICOTINAMIDE", "inchikey": "VJPDSRYNWOMJSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2O2/c1-4-22-15-12(11(2)3)7-5-9-14(15)20-17(21)13-8-6-10-19-16(13)18/h5-11H,4H2,1-3H3,(H,20,21)", "smiles": "CCOc1c(NC(=O)c2cccnc2Cl)cccc1C(C)C"}, {"compound_id": 3232201, "pref_name": "THIAMPHENICOL GLYCINATE HYDROCHLORIDE", "inchikey": "DKXJDBJNAXSJDH-MHDYBILJSA-N", "inchi": "InChI=1S/C14H18Cl2N2O6S/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21)/t10-,12+/m0/s1", "smiles": "[Cl-].CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl.[H+]"}, {"compound_id": 3457502, "pref_name": "(E)-2-HYDROXY-5-METHOXY-3-(PENTADEC-10-ENYL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "WVHQJXPRVZBEFP-VOTSOKGWSA-N", "inchi": "InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h6-7,17,24H,3-5,8-16H2,1-2H3/b7-6+", "smiles": "CCCC\\C=C\\CCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O"}, {"compound_id": 3449598, "pref_name": "4-(ISOBUTYLCARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "SLRZBWZCRFVQQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3O4S/c1-7(2)5-11-9(14)8-6-13(3)12-10(8)17-18(4,15)16/h6-7H,5H2,1-4H3,(H,11,14)", "smiles": "CC(C)CNC(=O)c1cn(C)nc1OS(=O)(=O)C"}, {"compound_id": 3449020, "pref_name": "1-BENZYL-3-(HYDROXY(4-HYDROXYPHENYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "OPASFTVNCUXXQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO3/c21-16-10-8-15(9-11-16)18(22)17-7-4-12-20(19(17)23)13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17-18,21-22H,4,7,12-13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccc(O)cc3"}, {"compound_id": 3436803, "pref_name": "6-IODO-2-[2-(PHENYLAMINO)BENZYL]-3-[5-(3-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL-AMINO]QUINAZOLIN-4(3H)-ONE", "inchikey": "GIIIAQKGEXSOHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24IN7O3/c31-21-13-14-26-24(17-21)30(39)37(36-28-18-27(34-35-28)19-8-6-11-23(15-19)38(40)41)29(33-26)16-20-7-4-5-12-25(20)32-22-9-2-1-3-10-22/h1-15,17,27,32,34H,16,18H2,(H,35,36)", "smiles": "[O-][N+](=O)c1cccc(c1)C2CC(=NN2)NN3C(=Nc4ccc(I)cc4C3=O)Cc5ccccc5Nc6ccccc6"}, {"compound_id": 3193516, "pref_name": "5-ISOBUTYL-1,3-DIMETHYLBARBITURIC ACID", "inchikey": "NFQAQKVFBFWVKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O3/c1-6(2)5-7-8(13)11(3)10(15)12(4)9(7)14/h6-7H,5H2,1-4H3", "smiles": "CC(C)CC1C(=O)N(C)C(=O)N(C)C1=O"}, {"compound_id": 3242100, "pref_name": "1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 6-HYDROXY-2-(3-METHOXYPROPYL)-5-[(4-NITROPHENYL)AZO]-", "inchikey": "FMSAPXJGDRQBQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N4O6/c1-32-11-3-10-25-21(28)16-5-2-4-15-19(16)17(22(25)29)12-18(20(15)27)24-23-13-6-8-14(9-7-13)26(30)31/h2,4-9,12,23H,3,10-11H2,1H3/b24-18-", "smiles": "COCCCn1c(=O)c2cccc3c2c(c/c(=N/Nc2ccc(cc2)[N+](=O)[O-])/c3=O)c1=O"}, {"compound_id": 3226014, "pref_name": "N'-(4-CHLORO-2-CYANOPHENYL)-N,N-DIMETHYLFORMAMIDINE", "inchikey": "MHRWOIFPYHVBPV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10ClN3/c1-14(2)7-13-10-4-3-9(11)5-8(10)6-12/h3-5,7H,1-2H3", "smiles": "N#CC1=CC(Cl)=CC=C1N=CN(C)C"}, {"compound_id": 3204860, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2-BROMO-4-HYDROXY-", "inchikey": "MSSQDESMUMSQEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8BrNO3/c15-8-5-9(17)10-11(12(8)16)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1Br"}, {"compound_id": 3446136, "pref_name": "N-[5-(4-BROMO-PHENYL SULFANYL)-[1,3,4]THIADIAZOL-2-YL]-BENZAMIDE", "inchikey": "COWVHMQGNJVINR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrN3OS2/c16-11-6-8-12(9-7-11)21-15-19-18-14(22-15)17-13(20)10-4-2-1-3-5-10/h1-9H,(H,17,18,20)", "smiles": "Brc1ccc(Sc2nnc(NC(=O)c3ccccc3)s2)cc1"}, {"compound_id": 3438104, "pref_name": "N'-(3-(METHYLTHIO)BENZYLIDENE)PALMITOHYDRAZIDE", "inchikey": "BPCBYVYCKPRUPI-NJNXFGOHSA-N", "inchi": "InChI=1S/C24H40N2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24(27)26-25-21-22-17-16-18-23(20-22)28-2/h16-18,20-21H,3-15,19H2,1-2H3,(H,26,27)/b25-21+", "smiles": "CCCCCCCCCCCCCCCC(=O)N\\N=C\\c1cccc(SC)c1"}, {"compound_id": 3199874, "pref_name": "3P-BENZYLOXY-5-HYDROXY-3,4P-DIMETHOXYFLAVONE, 7-O-GLUCURONIDE", "inchikey": "VKLOPIOKVYIWJA-IRODMLLSSA-N", "inchi": "InChI=1S/C30H28O13/c1-38-18-9-8-15(10-19(18)40-13-14-6-4-3-5-7-14)26-27(39-2)22(32)21-17(31)11-16(12-20(21)42-26)41-30-25(35)23(33)24(34)28(43-30)29(36)37/h3-12,23-25,28,30-31,33-35H,13H2,1-2H3,(H,36,37)/t23-,24-,25+,28-,30+/m0/s1", "smiles": "COc1ccc(cc1OCc1ccccc1)c1c(c(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)OC"}, {"compound_id": 2321717, "pref_name": "DEMECARIUM", "inchikey": "RWZVPVOZTJJMNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2", "smiles": "CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1"}, {"compound_id": 3192849, "pref_name": "TP_7416", "inchikey": "YJNVDLUBPBDVBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Br2O4P/c1-7(2,5-9)6-13-14(10,11)12-4-3-8/h3-6H2,1-2H3,(H,10,11)", "smiles": "CC(C)(CBr)COP(O)(=O)OCCBr"}, {"compound_id": 3444193, "pref_name": "TRANS-N,N-DIMETHYL-N-{[(4R*,5R*)-5-METHYL-2,2-DIPHENYL-L,3-DIOXOIAN-4-YL]METHYL}AMINE OXALATE ", "inchikey": "WDFNEFNKYQBXSE-KQKCUOLZSA-N", "inchi": "InChI=1S/C19H23NO2.C2H2O4/c1-15-18(14-20(2)3)22-19(21-15,16-10-6-4-7-11-16)17-12-8-5-9-13-17;3-1(4)2(5)6/h4-13,15,18H,14H2,1-3H3;(H,3,4)(H,5,6)/t15-,18-;/m1./s1", "smiles": "C[C@H]1OC(O[C@@H]1CN(C)C)(c2ccccc2)c3ccccc3.OC(=O)C(=O)O"}, {"compound_id": 3228757, "pref_name": "DIISOPROPYL AZODICARBOXYLATE", "inchikey": "VVWRJUBEIPHGQF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14N2O4/c1-5(2)13-7(11)9-10-8(12)14-6(3)4/h5-6H,1-4H3", "smiles": "O=C(N=NC(=O)OC(C)C)OC(C)C"}, {"compound_id": 2321699, "pref_name": "ARTEMOTIL", "inchikey": "NLYNIRQVMRLPIQ-XQLAAWPRSA-N", "inchi": "InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1", "smiles": "CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3"}, {"compound_id": 2125926, "pref_name": "BAZEDOXIFENE", "inchikey": "UCJGJABZCDBEDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3", "smiles": "Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12"}, {"compound_id": 3446577, "pref_name": "S-SEC-BUTYL O-2,6-DICHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLAMINO)PHENYL O-ETHYL PHOSPHOROTHIOATE", "inchikey": "HYZAGDNZKBUCHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19Cl3F3N2O3PS/c1-4-10(3)31-30(27,28-5-2)29-16-13(19)7-12(8-14(16)20)26-17-15(21)6-11(9-25-17)18(22,23)24/h6-10H,4-5H2,1-3H3,(H,25,26)", "smiles": "CCOP(=O)(Oc1c(Cl)cc(Nc2ncc(cc2Cl)C(F)(F)F)cc1Cl)SC(C)CC"}, {"compound_id": 3260134, "pref_name": "2,6-DI-TERT-BUTYL-4-NITROPHENOL", "inchikey": "FCGKUUOTWLWJHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3", "smiles": "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)[N+]([O-])=O;CC(C)(C)c1cc(cc(c1O)C(C)(C)C)[N+]([O-])=O"}, {"compound_id": 3259036, "pref_name": "1-DODECANAMINE, N-DODECYL-N-METHYL-", "inchikey": "UWHRNIXHZAWBMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H53N/c1-4-6-8-10-12-14-16-18-20-22-24-26(3)25-23-21-19-17-15-13-11-9-7-5-2/h4-25H2,1-3H3", "smiles": "CCCCCCCCCCCCN(C)CCCCCCCCCCCC"}, {"compound_id": 3208448, "pref_name": "OROTIDINE", "inchikey": "FKCRAVPPBFWEJD-XVFCMESISA-N", "inchi": "InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)nc(cc1C(=O)O)O"}, {"compound_id": 3427165, "pref_name": "2-BUTYL-6-CHLORO-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID ", "inchikey": "HAXHSQMTBDCHCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClN6O2/c1-2-3-8-23-28-22-14-18(27)13-21(26(34)35)24(22)33(23)15-16-9-11-17(12-10-16)19-6-4-5-7-20(19)25-29-31-32-30-25/h4-7,9-14H,2-3,8,15H2,1H3,(H,34,35)(H,29,30,31,32)", "smiles": "CCCCc1nc2cc(Cl)cc(C(=O)O)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3208317, "pref_name": "DODECYL-1-NAPHTHOL", "inchikey": "URVHSUKDZZAPTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32O/c1-2-3-4-5-6-7-8-9-10-11-15-20-18-17-19-14-12-13-16-21(19)22(20)23/h12-14,16-18,23H,2-11,15H2,1H3", "smiles": "CCCCCCCCCCCCC1=C(O)C2=CC=CC=C2C=C1"}, {"compound_id": 3445422, "pref_name": "17-OXIMINO-5-ANDROSTEN-3-OL", "inchikey": "WNJVMVZIGIACNN-KFAXOAFNSA-N", "inchi": "InChI=1S/C19H29NO2/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20-22)19(15,2)10-8-16(14)18/h3,13-16,21-22H,4-11H2,1-2H3/b20-17+/t13-,14-,15-,16-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H](O)CC1=CC[C@H]3[C@@H]4CC\\C(=N/O)\\[C@@]4(C)CC[C@H]23"}, {"compound_id": 3460622, "pref_name": "(E)-3-(4-DIMETHYLAMINOPHENYL)-1-(1H-PYRROL-2-YL)PROP-2-EN-1-ONE", "inchikey": "PPZTWULNRJVIQD-JXMROGBWSA-N", "inchi": "InChI=1S/C15H16N2O/c1-17(2)13-8-5-12(6-9-13)7-10-15(18)14-4-3-11-16-14/h3-11,16H,1-2H3/b10-7+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2ccc[nH]2)cc1"}, {"compound_id": 3249944, "pref_name": "(R)-6-(ISOPROPYL)-3-METHYLCYCLOHEX-2-EN-1-ONE", "inchikey": "YSTPAHQEHQSRJD-SECBINFHSA-N", "inchi": "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3", "smiles": "CC(C)[C@H]1CCC(=CC1=O)C"}, {"compound_id": 3261897, "pref_name": "BENZENEMETHANAMINE, 2-CHLORO-N-METHYL-", "inchikey": "DIWGZVQKFSFNLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN/c1-10-6-7-4-2-3-5-8(7)9/h2-5,10H,6H2,1H3", "smiles": "CNCc1ccccc1Cl"}, {"compound_id": 3198288, "pref_name": "1,2,3,4-TETRAHYDRO-1,4-METHANONAPHTHALENE-5,8-DIOL", "inchikey": "JYHNNCBQCSLFQM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O2/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h3-4,6-7,12-13H,1-2,5H2", "smiles": "OC1=CC=C(O)C2=C1C3CCC2C3"}, {"compound_id": 3205782, "pref_name": "INGENOL-3-ANGELATE", "inchikey": "VDJHFHXMUKFKET-WDUFCVPESA-N", "inchi": "InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1", "smiles": "CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C"}, {"compound_id": 3433697, "pref_name": "(Z)-N-(1-(1-BENZOYL-2-TERT-BUTYL-2-(2-METHOXYBENZOYL)HYDRAZINYLTHIO)-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "IZPQIMOIEJDZSA-QVTSOHHYSA-N", "inchi": "InChI=1S/C28H30ClN7O5S/c1-28(2,3)34(26(38)22-12-8-9-13-23(22)41-4)35(25(37)21-10-6-5-7-11-21)42-33-17-16-32(27(33)31-36(39)40)19-20-14-15-24(29)30-18-20/h5-15,18H,16-17,19H2,1-4H3/b31-27-", "smiles": "COc1ccccc1C(=O)N(N(SN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])C(=O)c4ccccc4)C(C)(C)C"}, {"compound_id": 3435043, "pref_name": "N-(3-METHYL-5-((TETRAHYDROFURAN-3-YL)METHYL)-1,3,5-OXADIAZINAN-4-YLIDENE)NITRAMIDE", "inchikey": "PJNTWFPMUWHTNH-MDZDMXLPSA-N", "inchi": "InChI=1S/C9H16N4O4/c1-11-6-17-7-12(9(11)10-13(14)15)4-8-2-3-16-5-8/h8H,2-7H2,1H3/b10-9+", "smiles": "CN1COCN(CC2CCOC2)/C/1=N/[N+](=O)[O-]"}, {"compound_id": 3218088, "pref_name": "FOTRIN", "inchikey": "SCGZIPCHOAVGCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28N9OP3/c1-2-18(1)25(19-3-4-19)15-26(20-5-6-20,21-7-8-21)17-27(16-25,22-9-10-22)23-11-13-24-14-12-23/h1-14H2", "smiles": "C1CN(CCO1)[P]2(=N[P](=N[P](=N2)(N3CC3)N4CC4)(N5CC5)N6CC6)N7CC7"}, {"compound_id": 3256357, "pref_name": "PROPANIMIDAMIDE, N-\u200b(AMINOSULFONYL)\u200b-\u200b3-\u200bCHLORO-\u200b, HYDROCHLORIDE (1:1)", "inchikey": "IVLQMIVEODCGLH-UHFFFAOYSA-N", "smiles": "Cl.NS(=O)(=O)NC(=N)CCCl"}, {"compound_id": 3255057, "pref_name": "C.I. DIRECT YELLOW 50, TETRASODIUM SALT", "inchikey": "XRFRTDKENRGSSX-RRJGSHPESA-J", "inchi": "InChI=1S/C35H28N6O13S4/c1-19-13-21(9-11-29(19)40-38-23-15-27-25(33(17-23)57(49,50)51)5-3-7-31(27)55(43,44)45)36-35(42)37-22-10-12-30(20(2)14-22)41-39-24-16-28-26(34(18-24)58(52,53)54)6-4-8-32(28)56(46,47)48/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b40-38+,41-39+", "smiles": "[Na+].[Na+].[Na+].[Na+].Cc1c(ccc(NC(=O)Nc2cc(C)c(cc2)N=Nc2cc(c3cccc(c3c2)S(=O)(=O)[O-])S(=O)(=O)[O-])c1)N=Nc1cc(c2cccc(c2c1)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 2123368, "pref_name": "CEFTIZOXIME SODIUM", "inchikey": "ADLFUPFRVXCDMO-LIGXYSTNSA-M", "inchi": "InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1.[Na+]"}, {"compound_id": 3262288, "pref_name": "CIS-\u200bENDO-\u200bBICYCLO[2.2.1]HEPTANE-\u200b2,3-\u200bDICARBOXYLIC ACID, DISODIUM SALT", "inchikey": "FXDGCBFGSXNGQD-FAESFXMKSA-L", "inchi": "InChI=1S/C9H12O4.2Na/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13;;/h4-7H,1-3H2,(H,10,11)(H,12,13);;/q;2*+1/p-2/t4-,5+,6-,7+;;", "smiles": "[Na+].[Na+].[O-]C(=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C([O-])=O"}, {"compound_id": 3233389, "pref_name": "GEMOPATRILAT", "inchikey": "YRSVDSQRGBYVIY-MLCCFXAWSA-N", "inchi": "InChI=1S/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14-,15?/m0/s1", "smiles": "CC1(C)CCC[C@H](NC(=O)C(S)Cc2ccccc2)C(=O)N1CC(O)=O"}, {"compound_id": 3440669, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(4-(4-(1,1,2,3,3,3-HEXAFLUOROPROPOXY)PHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "NOZBVOYUHFNBJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15ClF7N3OS/c1-11-14(12-6-8-13(9-7-12)35-23(30,31)21(26)22(27,28)29)10-36-18(11)20-32-19(33-34(20)2)17-15(24)4-3-5-16(17)25/h3-10,21H,1-2H3", "smiles": "Cc1c(csc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(OC(F)(F)C(F)C(F)(F)F)cc4"}, {"compound_id": 3259400, "pref_name": "5-METHOXY-N-METHYL,N-ISOPROPYL TRYPTAMINE", "inchikey": "HEDOODBJFVUQMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O/c1-11(2)17(3)8-7-12-10-16-15-6-5-13(18-4)9-14(12)15/h5-6,9-11,16H,7-8H2,1-4H3", "smiles": "CC(C)N(C)CCC1=CNC2=C1C=C(C=C2)OC"}, {"compound_id": 3258618, "pref_name": "1H-INDOLE, 1,1'-(2-PHENYLETHYLIDENE)BIS-", "inchikey": "SJZKQJGANDJRDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2/c1-2-8-19(9-3-1)18-24(25-16-14-20-10-4-6-12-22(20)25)26-17-15-21-11-5-7-13-23(21)26/h1-17,24H,18H2", "smiles": "C(C(n1ccc2ccccc12)n3ccc4ccccc34)c5ccccc5"}, {"compound_id": 3241143, "pref_name": "ISONONYL PROPIONATE", "inchikey": "KOODESFNSDRUNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-4-12(13)14-10-8-6-5-7-9-11(2)3/h11H,4-10H2,1-3H3", "smiles": "CCC(=O)OCCCCCCC(C)C"}, {"compound_id": 3432769, "pref_name": "ETHYL 6-METHYL-4-(5-METHYLISOXAZOL-3-YLAMINO)-2-OXOCYCLOHEX-3-ENECARBOXYLATE ", "inchikey": "LHRRETHDWHQDIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O4/c1-4-19-14(18)13-8(2)5-10(7-11(13)17)15-12-6-9(3)20-16-12/h6-8,13H,4-5H2,1-3H3,(H,15,16)", "smiles": "CCOC(=O)C1C(C)CC(=CC1=O)Nc2cc(C)on2"}, {"compound_id": 3238000, "pref_name": "AMINO(IMINO)METHANESULFINIC ACID", "inchikey": "FYOWZTWVYZOZSI-UHFFFAOYNA-N", "inchi": "InChI=1S/CH4N2O2S/c2-1(3)6(4)5/h(H3,2,3)(H,4,5)", "smiles": "NC(=N)S(=O)O"}, {"compound_id": 3236462, "pref_name": "6ALPHA-HYDROXY-ESTRONE", "inchikey": "HTORTGVWUGQTHQ-WUAUYOTNSA-N", "inchi": "InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(cc4[C@H](C[C@H]3[C@@H]1CCC2=O)O)O"}, {"compound_id": 3192889, "pref_name": "C13 ALCOHOL, 5 EO, 3 PO", "inchikey": "PKMQPHTUZWXZIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O9/c1-5-6-7-8-9-10-11-12-13-14-15-17-38-27-30(2)40-29-32(4)41-28-31(3)39-26-25-37-24-23-36-22-21-35-20-19-34-18-16-33/h30-33H,5-29H2,1-4H3", "smiles": "CCCCCCCCCCCCCOCC(OCC(OCC(C)OCCOCCOCCOCCOCCO)C)C"}, {"compound_id": 3237956, "pref_name": "OCTADECYL L-TYROSINATE", "inchikey": "OZSVSBMHEZAZTL-SANMLTNESA-N", "inchi": "InChI=1/C27H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)26(28)23-24-18-20-25(29)21-19-24/h18-21,26,29H,2-17,22-23,28H2,1H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCC)C(N)CC1=CC=C(O)C=C1"}, {"compound_id": 3237770, "pref_name": "(S)-N-2-NAPHTHYL-5-OXOPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "BZEPQNMASTUAMY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N2O2/c18-14-8-7-13(17-14)15(19)16-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H,16,19)(H,17,18)", "smiles": "O=C1NC(C(=O)NC=2C=CC=3C=CC=CC3C2)CC1"}, {"compound_id": 3222198, "pref_name": "CLOPHEN A30", "inchikey": "KTXUOWUHFLBZPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H", "smiles": "Clc1cccc(c1)-c1cccc(Cl)c1"}, {"compound_id": 3428545, "pref_name": "5-(3-CHLORO-BENZYL)-7-METHYL-4,4-DIOXO-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "UQLKWALTGZUBOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O3S2/c1-15-11-7-20-8-12(11)21(18,19)16(13(15)17)6-9-3-2-4-10(14)5-9/h2-5,7-8H,6H2,1H3", "smiles": "CN1C(=O)N(Cc2cccc(Cl)c2)S(=O)(=O)c3cscc13"}, {"compound_id": 3204855, "pref_name": "1,7,8-TRICHLORODIBENZO-P-DIOXIN", "inchikey": "GXPWNYXJJDQHBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O2/c13-6-2-1-3-9-12(6)17-11-5-8(15)7(14)4-10(11)16-9/h1-5H", "smiles": "ClC1=CC2=C(OC3=C(Cl)C=CC=C3O2)C=C1Cl"}, {"compound_id": 3439757, "pref_name": "6-(4-ETHOXY-3-METHOXYPHENYL)-4-(2-HYDROXYPHENYL)PYRIMIDINE-2(1H)-THIONE", "inchikey": "XSOFCUJKGPQQKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3S/c1-3-24-17-9-8-12(10-18(17)23-2)14-11-15(21-19(25)20-14)13-6-4-5-7-16(13)22/h4-11,22H,3H2,1-2H3,(H,20,21,25)", "smiles": "CCOc1ccc(cc1OC)C2=CC(=NC(=S)N2)c3ccccc3O"}, {"compound_id": 3221420, "pref_name": "N-ETHYL-P-METHOXY--METHYLPHENETHYLAMINE                         ", "inchikey": "USBWBBAUWVUJLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO/c1-4-13-10(2)9-11-5-7-12(14-3)8-6-11/h5-8,10,13H,4,9H2,1-3H3", "smiles": "CCNC(C)Cc1ccc(OC)cc1"}, {"compound_id": 3457574, "pref_name": "2-{[(2-FURYLMETHYL)AMINO]METHYL}-4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "LOLUBKWTKFUGQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N6O2/c1-13-18-21(12-17-10-14-4-2-9-23-14)15(22)20(13)7-3-6-19-8-5-16-11-19/h2,4-5,8-9,11,17H,3,6-7,10,12H2,1H3", "smiles": "CC1=NN(CNCc2occc2)C(=O)N1CCCn3ccnc3"}, {"compound_id": 3204217, "pref_name": "2,2-DIMETHYL-1,3-PROPANEDIYL DIOLEATE", "inchikey": "AMZKGJLFYCZDMJ-WRBBJXAJSA-N", "inchi": "InChI=1S/C41H76O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)44-37-41(3,4)38-45-40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-38H2,1-4H3/b21-19-,22-20-", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3223377, "pref_name": "CINPERENE", "inchikey": "VCMZUKHJKLNFPH-JXMROGBWSA-N", "inchi": "InChI=1S/C25H28N2O2/c28-23-13-16-25(24(29)26-23,21-11-5-2-6-12-21)22-14-18-27(19-15-22)17-7-10-20-8-3-1-4-9-20/h1-12,22H,13-19H2,(H,26,28,29)/b10-7+", "smiles": "O=C1CCC(C2CCN(CC2)CC=Cc3ccccc3)(C(=O)N1)c4ccccc4"}, {"compound_id": 3228890, "pref_name": "6'-(TERT-BUTYL)-2',3'-DIHYDRO-3',3'-DIMETHYLSPIRO(CYCLOHEXANE-1,1'-(1H)INDENE)-5'-OL", "inchikey": "CQDLYCCFORGHSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30O/c1-18(2,3)16-11-15-14(12-17(16)21)19(4,5)13-20(15)9-7-6-8-10-20/h11-12,21H,6-10,13H2,1-5H3", "smiles": "CC(C)(C)c1cc2c(cc1O)C(C)(C)CC12CCCCC1"}, {"compound_id": 3215814, "pref_name": "3-FLUOROACETOPHENONE", "inchikey": "HCEKGPAHZCYRBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3", "smiles": "O=C(C=1C=CC=C(F)C1)C"}, {"compound_id": 3453236, "pref_name": "(E)-3-(3'-HYDROXY-4'-METHOXYPHENYL)-2-(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-OL", "inchikey": "BZHARLORUKYJME-AUWJEWJLSA-N", "inchi": "InChI=1S/C19H22O6/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-10,20-21H,11H2,1-4H3/b14-7-", "smiles": "COc1ccc(\\C=C(\\CO)/c2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3252147, "pref_name": "BENZYLIDENE-D-GLUCITOL", "inchikey": "HZVFRKSYUGFFEJ-ABIPOCLWSA-N", "inchi": "InChI=1S/C13H18O6/c14-7-10(16)12(18)13(19)11(17)9(15)6-8-4-2-1-3-5-8/h1-6,10-19H,7H2/b9-6-/t10-,11+,12-,13-/m0/s1", "smiles": "OCC(O)C(O)C(O)C(O)C(=Cc1ccccc1)O"}, {"compound_id": 3201295, "pref_name": "PERFLUOROOCTANESULFONAMIDO AMINE OXIDE", "inchikey": "RBRTWWNNTDCXSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F17N3O4S/c1-32(34)5(33(2)35)3-4-31-38(36,37)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h5,31H,3-4H2,1-2H3/q-2", "smiles": "CN([O-])C(CCN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N(C)[O-]"}, {"compound_id": 3218951, "pref_name": "TRIS(2-BUTOXYETHYL) PHOSPHATE", "inchikey": "WTLBZVNBAKMVDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3", "smiles": "CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC"}, {"compound_id": 3232211, "pref_name": "BUTANE, 2,2,3,3-TETRAMETHYL-", "inchikey": "OMMLUKLXGSRPHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18/c1-7(2,3)8(4,5)6/h1-6H3", "smiles": "CC(C)(C)C(C)(C)C"}, {"compound_id": 3451410, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-[(3-METHYL-4-OXO-1,3-THIAZOLIDINE-2-YLIDENE]PROPANEHYDRAZIDE", "inchikey": "RAWCLNXTTLQNOT-QOCHGBHMSA-N", "inchi": "InChI=1S/C19H18FN3O2S/c1-12(18(25)21-22-19-23(2)17(24)11-26-19)14-8-9-15(16(20)10-14)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,21,25)/b22-19-", "smiles": "CC(C(=O)N\\N=C\\1/SCC(=O)N1C)c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3193182, "pref_name": "2-VINYLPYRIDINE", "inchikey": "KGIGUEBEKRSTEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2", "smiles": "C=Cc1ccccn1"}, {"compound_id": 3253781, "pref_name": "5-((2-AMINOETHYL)THIOMETHYL)-N,N-DIMETHYL-2-FURANMETHANAMINE", "inchikey": "JFGCGQJHMUYGLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2OS/c1-12(2)7-9-3-4-10(13-9)8-14-6-5-11/h3-4H,5-8,11H2,1-2H3", "smiles": "CN(C)Cc1ccc(CSCCN)o1"}, {"compound_id": 3217604, "pref_name": "BERGENIN", "inchikey": "YWJXCIXBAKGUKZ-HJJNZUOJSA-N", "inchi": "InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1", "smiles": "COc1c(O)cc2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c2c1O"}, {"compound_id": 3260316, "pref_name": "4-METHOXYPHENYLACETALDEHYDE", "inchikey": "NRIVMXXOUOBRAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5,7H,6H2,1H3", "smiles": "COc1ccc(CC=O)cc1"}, {"compound_id": 3220065, "pref_name": "2-OXOCYCLOHEXANEPROPIONIC ACID", "inchikey": "JCIZEWRBCTUEFG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h7H,1-6H2,(H,11,12)", "smiles": "O=C(O)CCC1C(=O)CCCC1"}, {"compound_id": 3240701, "pref_name": "1-OCTYL-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID", "inchikey": "KTVSYQGGEIIOPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H23NO3/c1-2-3-4-5-6-7-8-14-10-11(13(16)17)9-12(14)15/h11H,2-10H2,1H3,(H,16,17)", "smiles": "O=C1N(CCCCCCCC)CC(C(=O)O)C1"}, {"compound_id": 3460320, "pref_name": "1-(3-CHLORO-2-(4-CHLOROPHENYL)-4-OXOAZETIDIN-1-YL)-3-(2-OXO-2-(10H-PHENOTHIAZIN-10-YL)ETHYL)UREA", "inchikey": "RFHULRZFGAJOMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18Cl2N4O3S/c25-15-11-9-14(10-12-15)22-21(26)23(32)30(22)28-24(33)27-13-20(31)29-16-5-1-3-7-18(16)34-19-8-4-2-6-17(19)29/h1-12,21-22H,13H2,(H2,27,28,33)", "smiles": "ClC1C(N(NC(=O)NCC(=O)N2c3ccccc3Sc4ccccc24)C1=O)c5ccc(Cl)cc5"}, {"compound_id": 3216135, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, DIDODECYL ESTER", "inchikey": "PUFGCEQWYLJYNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-19-23-27-35-31(33)29-25-21-22-26-30(29)32(34)36-28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24,27-28H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCC"}, {"compound_id": 3257742, "pref_name": "SUCCINIC DIHYDRAZIDE", "inchikey": "HCOMFAYPHBFMKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N4O2/c5-7-3(9)1-2-4(10)8-6/h1-2,5-6H2,(H,7,9)(H,8,10)", "smiles": "NNC(=O)CCC(=O)NN"}, {"compound_id": 3249249, "pref_name": "2,3,6-TRICHLOROANISOLE", "inchikey": "OTFNCXLUCRUNCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3O/c1-11-7-5(9)3-2-4(8)6(7)10/h2-3H,1H3", "smiles": "COc1c(Cl)ccc(Cl)c1Cl"}, {"compound_id": 2125192, "pref_name": "RUFINAMIDE", "inchikey": "POGQSBRIGCQNEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)", "smiles": "NC(=O)c1cn(Cc2c(F)cccc2F)nn1"}, {"compound_id": 3223365, "pref_name": "MERCURY, DIETHYL-", "inchikey": "SPIUPAOJDZNUJH-UHFFFAOYSA-N", "inchi": "InChI=1S/2C2H5.Hg/c2*1-2;/h2*1H2,2H3;", "smiles": "CC[Hg]CC"}, {"compound_id": 3437892, "pref_name": "4-[((Z)-5-((1-METHYL-1H-PYRROL-2-YL)METHYLENE)-2,4-DIOXOTHIAZOLIDIN-3YL)METHYL]BENZOIC ACID", "inchikey": "KTEARDDUPKBPOV-ZROIWOOFSA-N", "inchi": "InChI=1S/C17H14N2O4S/c1-18-8-2-3-13(18)9-14-15(20)19(17(23)24-14)10-11-4-6-12(7-5-11)16(21)22/h2-9H,10H2,1H3,(H,21,22)/b14-9-", "smiles": "Cn1cccc1\\C=C\\2/SC(=O)N(Cc3ccc(cc3)C(=O)O)C2=O"}, {"compound_id": 3435238, "pref_name": "ETHYL 5-(2-(TERT-BUTYLCARBAMOYL)-4-CHLORO-6-METHYLPHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "ABFKMUINCQTFJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25Cl2N5O4/c1-6-35-23(34)17-12-18(31(30-17)20-16(26)8-7-9-27-20)22(33)28-19-13(2)10-14(25)11-15(19)21(32)29-24(3,4)5/h7-12H,6H2,1-5H3,(H,28,33)(H,29,32)", "smiles": "CCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)(C)C)n(n1)c3ncccc3Cl"}, {"compound_id": 3430565, "pref_name": "FLUDIOXONIL", "inchikey": "MUJOIMFVNIBMKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H", "smiles": "FC1(F)Oc2cccc(c2O1)c3c[nH]cc3C#N"}, {"compound_id": 3207005, "pref_name": "P-[4-(TRIFLUOROMETHYL)PHENOXY]PHENOL", "inchikey": "FJFSSESWAFPCSU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9F3O2/c14-13(15,16)9-1-5-11(6-2-9)18-12-7-3-10(17)4-8-12/h1-8,17H", "smiles": "FC(F)(F)C1=CC=C(OC2=CC=C(O)C=C2)C=C1"}, {"compound_id": 3246596, "pref_name": "4-(HYDROXYMETHYL)-1,3-BENZENEDIOL", "inchikey": "RQCDKJFKYGNXBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c8-4-5-1-2-6(9)3-7(5)10/h1-3,8-10H,4H2", "smiles": "OCc1ccc(O)cc1O"}, {"compound_id": 3208396, "pref_name": "3-(4-FLUOROPHENYL)GLUTARIC ACID", "inchikey": "CNZZQTFKXGQNLI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11FO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)", "smiles": "O=C(O)CC(C1=CC=C(F)C=C1)CC(=O)O"}, {"compound_id": 3256022, "pref_name": "THOZALINONE", "inchikey": "JJSHYECKYLDYAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3", "smiles": "CN(C)C1=NC(=O)C(O1)C2=CC=CC=C2"}, {"compound_id": 3451631, "pref_name": "4-CHLOROMETHYL-[2-(2-PHENYL-1,3-THIAZOLO-4-METHYLIDENE)-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "SAWXBHNYRMKVRS-FRKPEAEDSA-N", "inchi": "InChI=1S/C14H11ClN4SSe/c15-6-11-9-21-14(18-11)19-16-7-12-8-20-13(17-12)10-4-2-1-3-5-10/h1-5,7-9H,6H2,(H,18,19)/b16-7+", "smiles": "ClCC1=C[Se]C(=N1)N\\N=C\\c2csc(n2)c3ccccc3"}, {"compound_id": 3230126, "pref_name": "1-(2-CARBOXYLATOETHYL)-2-HEXYL-4,5-DIHYDRO-3-(2-HYDROXYETHYL)-1H-IMIDAZOLIUM", "inchikey": "AMOZZGMWMYFPPT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28N2O3/c1-2-3-4-5-6-13-15(8-7-14(18)19)9-10-16(13)11-12-17/h13,17H,2-12H2,1H3,(H,18,19)", "smiles": "O=C([O-])CC[NH+]1CCN(CCO)C1CCCCCC"}, {"compound_id": 3205746, "pref_name": "C.I. DISPERSE BLACK 6", "inchikey": "JRBJSXQPQWSCCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3", "smiles": "COc1cc(ccc1N)-c1ccc(N)c(OC)c1"}, {"compound_id": 3454455, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-4,4-DIMETHYLPENTANAMIDE", "inchikey": "NLOGZNNCJRIJDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN2O/c1-11(12-5-7-14(17)8-6-12)19-15(20)13(10-18)9-16(2,3)4/h5-8,11,13H,9H2,1-4H3,(H,19,20)", "smiles": "CC(NC(=O)C(CC(C)(C)C)C#N)c1ccc(Cl)cc1"}, {"compound_id": 3261608, "pref_name": "1-(4'-CARBOXYBUTYL)-3,7-DIMETHYLXANTHINE", "inchikey": "JDMFPLGXRUJOTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4O4/c1-14-7-13-10-9(14)11(19)16(12(20)15(10)2)6-4-3-5-8(17)18/h7H,3-6H2,1-2H3,(H,17,18)", "smiles": "Cn1cnc2n(C)c(=O)n(CCCCC(O)=O)c(=O)c12"}, {"compound_id": 3260598, "pref_name": "11-CYANOUNDECANOIC ACID", "inchikey": "YKHZGLKQBYTRHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-10H2,(H,14,15)", "smiles": "OC(=O)CCCCCCCCCCC#N"}, {"compound_id": 3453583, "pref_name": "4-BROMO-1,3-DIMETHYL-N-(2-PHENYLPROPAN-2-YL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "CHBVYWMGXVXYRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18BrN3O/c1-10-12(16)13(19(4)18-10)14(20)17-15(2,3)11-8-6-5-7-9-11/h5-9H,1-4H3,(H,17,20)", "smiles": "Cc1nn(C)c(C(=O)NC(C)(C)c2ccccc2)c1Br"}, {"compound_id": 3255615, "pref_name": "DIBENZYL PHOSPHONATE", "inchikey": "MIBXHGZAARWAGI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15O3P/c15-18(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10,18H,11-12H2", "smiles": "O=P(OCC=1C=CC=CC1)OCC=2C=CC=CC2"}, {"compound_id": 3256460, "pref_name": "3- ( 4-HYDROXY-PHENOXY ) BENZYL ALCOHOL", "inchikey": "PJOAGCNCAOJNKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c14-9-10-2-1-3-13(8-10)16-12-6-4-11(15)5-7-12/h1-8,14-15H,9H2", "smiles": "OCc1cccc(Oc2ccc(O)cc2)c1"}, {"compound_id": 3245994, "pref_name": "2-OXO-5-VINYLPYRROLIDINE-3-CARBOXAMIDE", "inchikey": "XHRGUQBJMOCCMF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O2/c1-2-4-3-5(6(8)10)7(11)9-4/h2,4-5H,1,3H2,(H2,8,10)(H,9,11)", "smiles": "O=C(N)C1C(=O)NC(C=C)C1"}, {"compound_id": 3236569, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-4-[(2-METHYL-4-NITROPHENYL)AZO]-N-(2-METHYLPHENYL)-", "inchikey": "KDLDNQQRGJAGIS-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20N4O4/c1-15-7-3-6-10-21(15)26-25(31)20-14-17-8-4-5-9-19(17)23(24(20)30)28-27-22-12-11-18(29(32)33)13-16(22)2/h3-14,30H,1-2H3,(H,26,31)", "smiles": "O=C(NC=1C=CC=CC1C)C2=CC=3C=CC=CC3C(N=NC4=CC=C(C=C4C)[N+](=O)[O-])=C2O"}, {"compound_id": 3438549, "pref_name": "(E)-1-(3-BROMO-2-HYDROXY-4,6-DIMETHOXYPHENYL)-3-(3-FLUOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "PLJARDJYNGHHCS-VOTSOKGWSA-N", "inchi": "InChI=1S/C17H14BrFO4/c1-22-13-9-14(23-2)16(18)17(21)15(13)12(20)7-6-10-4-3-5-11(19)8-10/h3-9,21H,1-2H3/b7-6+", "smiles": "COc1cc(OC)c(C(=O)\\C=C\\c2cccc(F)c2)c(O)c1Br"}, {"compound_id": 2321844, "pref_name": "TLC-388", "inchikey": "JCCCLGDYMMTBPM-HXDHBHDHSA-N", "inchi": "InChI=1S/C39H30N8O15/c1-5-39(26-13-30-34-18(14-43(30)36(49)25(26)16-60-38(39)51)8-21-24(15-42(3)4)31(48)7-6-27(21)40-34)61-37(50)17(2)62-41-35-22-9-19(44(52)53)11-28(46(56)57)32(22)33-23(35)10-20(45(54)55)12-29(33)47(58)59/h6-13,17,48H,5,14-16H2,1-4H3/t17?,39-/m0/s1", "smiles": "CC[C@@]1(OC(=O)C(C)ON=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1"}, {"compound_id": 3445503, "pref_name": "2-(4-BROMOPHENYL)-4-(2,5-DIHYDROXYPHENACYL)PYRAZOLIDINE-3,5-DIONE", "inchikey": "OMIOSNHPSQSORP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrN2O5/c18-9-1-3-10(4-2-9)20-17(25)13(16(24)19-20)8-15(23)12-7-11(21)5-6-14(12)22/h1-7,13,21-22H,8H2,(H,19,24)", "smiles": "Oc1ccc(O)c(c1)C(=O)CC2C(=O)NN(C2=O)c3ccc(Br)cc3"}, {"compound_id": 3460657, "pref_name": "3-TERT-BUTYL-1H-ISOCHROMENE-1-THIONE", "inchikey": "ATQLLRZTUGXNHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14OS/c1-13(2,3)11-8-9-6-4-5-7-10(9)12(15)14-11/h4-8H,1-3H3", "smiles": "CC(C)(C)C1=Cc2ccccc2C(=S)O1"}, {"compound_id": 3250477, "pref_name": "N-NITROSOMETHYLAMINE", "inchikey": "CIJBKNZDKBKMFU-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4N2O/c1-2-3-4/h1H3,(H,2,4)", "smiles": "CN=NO"}, {"compound_id": 3248289, "pref_name": "BIS(2-ETHYLHEXYL) NONYLPHENYL PHOSPHITE", "inchikey": "JWLNMCQYIVCBPP-UHFFFAOYSA-N", "inchi": "InChI=1/C31H57O3P/c1-6-11-14-15-16-17-18-23-30-24-19-20-25-31(30)34-35(32-26-28(9-4)21-12-7-2)33-27-29(10-5)22-13-8-3/h19-20,24-25,28-29H,6-18,21-23,26-27H2,1-5H3", "smiles": "O(C=1C=CC=CC1CCCCCCCCC)P(OCC(CC)CCCC)OCC(CC)CCCC"}, {"compound_id": 3260987, "pref_name": "4-CHLORO-3-(TRIFLUOROMETHYL)BENZALDEHYDE", "inchikey": "NIHMMULLFBKTOK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4ClF3O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-4H", "smiles": "O=CC1=CC=C(Cl)C(=C1)C(F)(F)F"}, {"compound_id": 3453733, "pref_name": "ETHYL 1-{6-BROMO-5-[4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL]BENZOTHIAZOL-2-YLTHIO}ACETATE", "inchikey": "KPIODNBWQITZAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13BrF2N4O3S2/c1-3-25-12(23)6-26-14-19-9-5-10(8(16)4-11(9)27-14)22-15(24)21(13(17)18)7(2)20-22/h4-5,13H,3,6H2,1-2H3", "smiles": "CCOC(=O)CSc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(Br)cc2s1"}, {"compound_id": 3238026, "pref_name": "2-METHYLNONADECAN-1-OIC ACID", "inchikey": "JEDJVGRAYGJZIE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20(21)22/h19H,3-18H2,1-2H3,(H,21,22)", "smiles": "O=C(O)C(C)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3458087, "pref_name": "2-(1-((DIETHYLAMINO)METHYL)-2-OXOINDOLIN-3-YLIDENE)-N-(4-METHOXYPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "RWYMYFVREICYQP-FCDQGJHFSA-N", "inchi": "InChI=1S/C21H25N5O2S/c1-4-25(5-2)14-26-18-9-7-6-8-17(18)19(20(26)27)23-24-21(29)22-15-10-12-16(28-3)13-11-15/h6-13H,4-5,14H2,1-3H3,(H2,22,24,29)/b23-19+", "smiles": "CCN(CC)CN1C(=O)\\C(=N\\NC(=S)Nc2ccc(OC)cc2)\\c3ccccc13"}, {"compound_id": 2127357, "pref_name": "MIBEFRADIL", "inchikey": "HBNPJJILLOYFJU-VMPREFPWSA-N", "inchi": "InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1", "smiles": "COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C"}, {"compound_id": 3233641, "pref_name": "3-(CYCLOHEXYLMETHYL)-1,7,8-TRIMETHYLPURINE-2,6-DIONE", "inchikey": "ARGFHYICTJBMFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4O2/c1-10-16-13-12(17(10)2)14(20)18(3)15(21)19(13)9-11-7-5-4-6-8-11/h11H,4-9H2,1-3H3", "smiles": "Cc1nc2c(c(=O)n(C)c(=O)n2CC2CCCCC2)n1C"}, {"compound_id": 3210777, "pref_name": "DL-ARABINOSE", "inchikey": "PYMYPHUHKUWMLA-DEOSMSJNSA-N", "inchi": "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4?,5+/m1/s1", "smiles": "OCC(O)[C@@H](O)[C@H](O)C=O"}, {"compound_id": 3220133, "pref_name": "3-[3-(DODECYLOXY)-2-HYDROXYPROPOXY]PROPANOL", "inchikey": "BDPHCHLBRFZWBU-UHFFFAOYSA-N", "inchi": "InChI=1/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-14-21-16-18(20)17-22-15-12-13-19/h18-20H,2-17H2,1H3", "smiles": "OCCCOCC(O)COCCCCCCCCCCCC"}, {"compound_id": 3458358, "pref_name": "4-[3-(4-CHLOROPHENYL)-6-(4-FLUOROPHENYL)-4-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "CLMXJNQTNLOZMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H15ClF4N4O2S/c26-16-5-1-15(2-6-16)23-22-20(25(28,29)30)13-21(14-3-7-17(27)8-4-14)32-24(22)34(33-23)18-9-11-19(12-10-18)37(31,35)36/h1-13H,(H2,31,35,36)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccc(Cl)cc3)c4c(cc(nc24)c5ccc(F)cc5)C(F)(F)F"}, {"compound_id": 3445039, "pref_name": "5-((BENZYL(3,4-DIMETHOXYPHENETHYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "XHDSNWGLZIIWGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29NO4/c1-28-23-11-10-21(15-22(23)27)18-26(17-20-7-5-4-6-8-20)14-13-19-9-12-24(29-2)25(16-19)30-3/h4-12,15-16,27H,13-14,17-18H2,1-3H3", "smiles": "COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc3ccccc3)cc1O"}, {"compound_id": 3228660, "pref_name": "1,2-ANTHRACENEDICARBOXYLIC ACID, 7-ACETYL-6-ETHYL-9,10-DIHYDRO-3,5,8-TRIHYDROXY-9,10-DIOXO-", "inchikey": "RHAXKFFKGZJUOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O10/c1-3-6-9(5(2)21)17(25)14-13(15(6)23)16(24)7-4-8(22)11(19(27)28)12(20(29)30)10(7)18(14)26/h4,22-23,25H,3H2,1-2H3,(H,27,28)(H,29,30)", "smiles": "CCc1c(C(=O)C)c(O)c2C(=O)c3c(cc(O)c(C(=O)O)c3C(=O)O)C(=O)c2c1O"}, {"compound_id": 3450512, "pref_name": "(E/Z)-7-(2-CHLOROPHENYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOLE-3-CARBALDEHYDE O-ETHYL OXIME", "inchikey": "JNJBPNOOLSMQOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2O3/c1-2-20-17-9-13-11-7-8-19-15(14(11)18-21-13)10-5-3-4-6-12(10)16/h3-6,9,15H,2,7-8H2,1H3", "smiles": "CCO\\N=C\\c1onc2C(OCCc12)c3ccccc3Cl"}, {"compound_id": 3458450, "pref_name": "(2S)-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)BENZYL]-2-OXOETHYL}-3-PHENYL-2-[(3-PHENYLPROPANOYL)AMINO]PROPANAMIDE", "inchikey": "LRFUMGOOKFRDKB-NPGWBMRXSA-N", "inchi": "InChI=1S/C30H32N4O6S/c31-29(37)24(17-22-11-14-23(15-12-22)26-19-28(36)34-41(26,39)40)33-30(38)25(18-21-9-5-2-6-10-21)32-27(35)16-13-20-7-3-1-4-8-20/h1-12,14-15,24-26H,13,16-19H2,(H2,31,37)(H,32,35)(H,33,38)(H,34,36)/t24-,25-,26?/m0/s1", "smiles": "NC(=O)[C@H](Cc1ccc(cc1)C2CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCc4ccccc4"}, {"compound_id": 3451573, "pref_name": "3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-2-(PHENYLIMINO)-5-[(PYRIDIN-2-YL)METHYLENE]THIAZOLIDIN-4-ONE", "inchikey": "YYJMLHZUEZQOCM-SQJAOTTLSA-N", "inchi": "InChI=1S/C23H17N5OS/c29-22-20(14-24-16-8-4-5-9-16)30-23(25-17-10-2-1-3-11-17)28(22)15-21-26-18-12-6-7-13-19(18)27-21/h1-14H,15H2,(H,26,27)/b20-14+,25-23-", "smiles": "O=C1N(Cc2nc3ccccc3[nH]2)\\C(=N\\c4ccccc4)\\S/C/1=C/N=C5C=CC=C5"}, {"compound_id": 3231662, "pref_name": "LANATOSIDE D", "inchikey": "CMJNCFRBMBTRSY-CRXYFKOTSA-N", "inchi": "InChI=1S/C49H76O21/c1-20-43(68-37-15-30(53)44(21(2)63-37)69-38-16-32(65-23(4)51)45(22(3)64-38)70-46-42(59)41(58)40(57)33(18-50)67-46)29(52)14-36(62-20)66-26-9-10-47(5)25(12-26)7-8-27-28(47)13-34(55)48(6)39(24-11-35(56)61-19-24)31(54)17-49(27,48)60/h11,20-22,25-34,36-46,50,52-55,57-60H,7-10,12-19H2,1-6H3/t20-,21+,22-,25-,26-,27-,28+,29-,30+,31+,32+,33+,34-,36-,37-,38+,39-,40-,41-,42-,43+,44-,45+,46+,47+,48-,49-/m0/s1", "smiles": "CC1OC(CC(O)C1OC1CC(O)C(OC2CC(OC(=O)C)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(C(O)CC32O)C2=CC(=O)OC2)C1"}, {"compound_id": 3209128, "pref_name": "(2S)-N-[(2S,3R)-4-[(3S,4AR,8AS)-3-(TERT-BUTYLCARBAMOYL)-6-HYDROXY-DECAHYDROISOQUINOLIN-2-YL]-3-HYDROXY-1-PHENYLBUTAN-2-YL]-2-[(QUINOLIN-2-YL)FORMAMIDO]BUTANEDIAMIDE", "inchikey": "VEVTYHWFAKZKCL-VICGCSEUSA-N", "inchi": "InChI=1S/C38H50N6O6/c1-38(2,3)43-37(50)32-19-26-18-27(45)15-13-25(26)21-44(32)22-33(46)30(17-23-9-5-4-6-10-23)41-36(49)31(20-34(39)47)42-35(48)29-16-14-24-11-7-8-12-28(24)40-29/h4-12,14,16,25-27,30-33,45-46H,13,15,17-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)/t25-,26+,27?,30+,31+,32+,33-/m1/s1", "smiles": "CC(C)(C)N=C([C@@H]1C[C@@H]2CC(CC[C@@H]2CN1C[C@H]([C@H](Cc1ccccc1)N=C([C@H](CC(=N)O)NC(=O)c1ccc2ccccc2n1)O)O)O)O"}, {"compound_id": 2320504, "pref_name": "CR-6086", "inchikey": "CADWTPLFEZSAHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27F3N2O3/c27-26(28,29)20-5-1-17(2-6-20)16-31-14-13-24(9-10-24)15-21(31)22(32)30-25(11-12-25)19-7-3-18(4-8-19)23(33)34/h1-8,21H,9-16H2,(H,30,32)(H,33,34)", "smiles": "O=C(O)c1ccc(C2(NC(=O)C3CC4(CCN3Cc3ccc(C(F)(F)F)cc3)CC4)CC2)cc1"}, {"compound_id": 3239576, "pref_name": "3-(METHYLTHIO)-METHYLTHIOPHENE", "inchikey": "YWUFGNXATBTVEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8S2/c1-7-4-6-2-3-8-5-6/h2-3,5H,4H2,1H3", "smiles": "CSCc1ccsc1"}, {"compound_id": 3215374, "pref_name": "(4-CHLOROPHENYL)[2-CHLORO-4-(HYDROXYIMINO)-5-METHYLCYCLOHEXA-2,5-DIEN-1-YLIDENE]ACETONITRILE", "inchikey": "BYRQMRDYXFADRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10Cl2N2O/c1-9-6-12(14(17)7-15(9)19-20)13(8-18)10-2-4-11(16)5-3-10/h2-7,20H,1H3", "smiles": "N#CC(C1=CC=C(Cl)C=C1)=C2C=C(C(=NO)C=C2Cl)C"}, {"compound_id": 3443351, "pref_name": "1-[6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-PHENYLTHIOUREA", "inchikey": "HISPBTYQZKQSSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N4O4S/c27-10-9-26-12-16(21(30)25-22(31)24-13-5-2-1-3-6-13)20(29)15-11-17(28)18-14(19(15)26)7-4-8-23-18/h1-8,11-12,27-28H,9-10H2,(H2,24,25,30,31)", "smiles": "OCCN1C=C(C(=O)NC(=S)Nc2ccccc2)C(=O)c3cc(O)c4ncccc4c13"}, {"compound_id": 3194155, "pref_name": "4-(CHLOROSULPHONYL)-2-(2-PYRIDYLAZO)-1-NAPHTHYL PIVALATE", "inchikey": "MRTVKYWNAPYBLC-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18ClN3O4S/c1-20(2,3)19(25)28-18-14-9-5-4-8-13(14)16(29(21,26)27)12-15(18)23-24-17-10-6-7-11-22-17/h4-12H,1-3H3", "smiles": "O=C(OC1=C(N=NC2=NC=CC=C2)C=C(C=3C=CC=CC13)S(=O)(=O)Cl)C(C)(C)C"}, {"compound_id": 3211397, "pref_name": "[SECO\u20104/5][D-ASP\u00b3]MC\u2010LR", "inchikey": "LHOZHBTYSUFUSJ-MREVJOSWSA-N", "inchi": "InChI=1S/C48H74N10O13/c1-26(2)22-36(44(64)57-37(47(69)70)25-39(59)54-34(45(65)66)16-13-21-52-48(50)51)56-42(62)30(6)53-43(63)31(7)58(8)40(60)20-19-35(46(67)68)55-41(61)29(5)33(49)18-17-27(3)23-28(4)38(71-9)24-32-14-11-10-12-15-32/h10-12,14-15,17-18,23,26,28-30,33-38H,7,13,16,19-22,24-25,49H2,1-6,8-9H3,(H,53,63)(H,54,59)(H,55,61)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H,69,70)(H4,50,51,52)/b18-17+,27-23+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1", "smiles": "O=C(O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](N)/C=C/C(/C)=C/[C@H](C)[C@@H](OC)Cc1ccccc1)C(=O)O)C(=O)O"}, {"compound_id": 2131168, "pref_name": "HPPH", "inchikey": "PVXGCBZIVFCMJK-NMWXTPPCSA-N", "inchi": "InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,41,43H,8-16H2,1-7H3,(H,45,46)/b28-19-,29-17-,30-17-,31-18-,32-18-,33-19-,38-27-/t21-,24?,26-/m0/s1", "smiles": "CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C"}, {"compound_id": 2126596, "pref_name": "ENOXIMONE", "inchikey": "ZJKNESGOIKRXQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)", "smiles": "CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1"}, {"compound_id": 3241365, "pref_name": "DIHYDRO-3-[3-(TRIETHOXYSILYL)PROPYL]FURAN-2,5-DIONE", "inchikey": "GXDMUOPCQNLBCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O6Si/c1-4-16-20(17-5-2,18-6-3)9-7-8-11-10-12(14)19-13(11)15/h11H,4-10H2,1-3H3", "smiles": 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{"compound_id": 3244623, "pref_name": "1,1-BIS(3,4-DIMETHYLPHENYL)ETHANE", "inchikey": "NCSVCMFDHINRJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22/c1-12-6-8-17(10-14(12)3)16(5)18-9-7-13(2)15(4)11-18/h6-11,16H,1-5H3", "smiles": "CC(c1ccc(C)c(C)c1)c1ccc(C)c(C)c1"}, {"compound_id": 3228708, "pref_name": "METHYL N-ALPHA-ACETYL-L-LYSINATE, HYDROCHLORIDE", "inchikey": "HHOLXTXLQMKUGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)", "smiles": "[H+].[Cl-].COC(=O)C(CCCCN)NC(C)=O"}, {"compound_id": 3453351, "pref_name": "N-(2-CHLORO-4-NITROPHENYL)-3-CYANOBENZENESULFONAMIDE", "inchikey": "YEWYQUGWVXMMCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN3O4S/c14-12-7-10(17(18)19)4-5-13(12)16-22(20,21)11-3-1-2-9(6-11)8-15/h1-7,16H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2cccc(c2)C#N)c(Cl)c1"}, {"compound_id": 3246008, "pref_name": "2-(1-PIPERAZINYL)PYRIMIDINE", "inchikey": "MRBFGEHILMYPTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2", "smiles": "C1CN(CCN1)C2=NC=CC=N2"}, {"compound_id": 3455026, "pref_name": "8-(2-BROMO-6-METHOXY-4-METHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "UGPWNLWNUHRHAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17BrN2O4/c1-9-7-10(16)12(11(8-9)21-2)13-14(19)17-3-5-22-6-4-18(17)15(13)20/h7-8,13H,3-6H2,1-2H3", "smiles": "COc1cc(C)cc(Br)c1C2C(=O)N3CCOCCN3C2=O"}, {"compound_id": 3222781, "pref_name": "3-[[4-[(4-AMINOPHENYL)METHYL]PHENYL]AMINO]-2-HYDROXYPROPYL 2-METHYL-2-NONYLUNDECANOATE", "inchikey": "SFZOKWXBDAXUEE-UHFFFAOYSA-N", "inchi": "InChI=1/C37H60N2O3/c1-4-6-8-10-12-14-16-26-37(3,27-17-15-13-11-9-7-5-2)36(41)42-30-35(40)29-39-34-24-20-32(21-25-34)28-31-18-22-33(38)23-19-31/h18-25,35,39-40H,4-17,26-30,38H2,1-3H3", "smiles": "O=C(OCC(O)CNC1=CC=C(C=C1)CC2=CC=C(N)C=C2)C(C)(CCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3433756, "pref_name": "(Z)-N'-(1-(4-FLUOROBENZYL)-2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZIDE", "inchikey": "FVZTVFYYDCTSBV-GFMRDNFCSA-N", "inchi": "InChI=1S/C22H16FN3O2/c23-17-12-10-15(11-13-17)14-26-19-9-5-4-8-18(19)20(22(26)28)24-25-21(27)16-6-2-1-3-7-16/h1-13H,14H2,(H,25,27)/b24-20-", "smiles": "Fc1ccc(CN2C(=O)\\C(=N/NC(=O)c3ccccc3)\\c4ccccc24)cc1"}, {"compound_id": 3259742, "pref_name": "STANNANE,IODOTRIPROPYL-", "inchikey": "MHTXEMSDIHFLFI-UHFFFAOYSA-M", "inchi": "InChI=1S/3C3H7.HI.Sn/c3*1-3-2;;/h3*1,3H2,2H3;1H;/q;;;;+1/p-1", "smiles": "[I]|[Sn](CCC)(CCC)CCC"}, {"compound_id": 3453248, "pref_name": "N-(4-METHYLBENZYLIDENE)-3-CYCLOHEXYLPROPIONIC ACID HYDRAZIDE", "inchikey": "JRXXTINFCGDTHX-AQTBWJFISA-N", "inchi": "InChI=1S/C17H24N2O/c1-14-7-9-16(10-8-14)13-18-19-17(20)12-11-15-5-3-2-4-6-15/h7-10,13,15H,2-6,11-12H2,1H3,(H,19,20)/b18-13-", "smiles": "Cc1ccc(\\C=N/NC(=O)CCC2CCCCC2)cc1"}, {"compound_id": 3247412, "pref_name": "MORPHICEPTIN", "inchikey": "LSQXZIUREIDSHZ-ZJZGAYNASA-N", "inchi": "InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1", "smiles": "N[C@@H](Cc1ccc(O)cc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N4CCC[C@H]4C(N)=O"}, {"compound_id": 3251008, "pref_name": "BENZENAMINE, 4,4'-[[4-(DIETHYLAMINO)PHENYL]METHYLENE]BIS[N,N-DIETHYL-3-METHYL-", "inchikey": "JDEVVVLLEIZNAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H47N3/c1-9-34(10-2)28-17-15-27(16-18-28)33(31-21-19-29(23-25(31)7)35(11-3)12-4)32-22-20-30(24-26(32)8)36(13-5)14-6/h15-24,33H,9-14H2,1-8H3", "smiles": "CCN(CC)c1ccc(cc1)C(c1c(C)cc(cc1)N(CC)CC)c1c(C)cc(cc1)N(CC)CC"}, {"compound_id": 3453989, "pref_name": "DAMCINIC ACID", "inchikey": "CRXWIWHBLVNJSP-LIBKGXAOSA-N", "inchi": "InChI=1S/C15H22O3/c1-9-4-5-11(10(2)14(17)18)8-15(3)12(9)6-7-13(15)16/h9,11-12H,2,4-8H2,1,3H3,(H,17,18)/t9-,11+,12-,15-/m0/s1", "smiles": "C[C@H]1CC[C@H](C[C@@]2(C)[C@H]1CCC2=O)C(=C)C(=O)O"}, {"compound_id": 3235277, "pref_name": "2,4,4-TRIMETHYL-1,3-OXATHIANE", "inchikey": "RRVYBZOPLAEEFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14OS/c1-6-8-5-4-7(2,3)9-6/h6H,4-5H2,1-3H3", "smiles": "CC1OCCC(S1)(C)C"}, {"compound_id": 3458969, "pref_name": "1'-[1'-METHYL-6H, 7H-INDOLO[2,3-C]ISOQUINOLIN-5-ONE-6-YL]FORMYL-3',5'-DIMETHYLPYRAZOLE", "inchikey": "MPHOEFFBQPLYMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N4O2/c1-12-8-9-18-17(10-12)19-15-6-4-5-7-16(15)21(27)25(20(19)23-18)22(28)26-14(3)11-13(2)24-26/h4-11,23H,1-3H3", "smiles": "Cc1ccc2[nH]c3N(C(=O)n4nc(C)cc4C)C(=O)c5ccccc5c3c2c1"}, {"compound_id": 3204509, "pref_name": "2-HYDROXY-4-METHYL-6-OXO-1-{3-[(PROPAN-2-YL)OXY]PROPYL}-1,6-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "PTPMVSMJQWEBHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O3/c1-9(2)18-6-4-5-15-12(16)7-10(3)11(8-14)13(15)17/h7,9,17H,4-6H2,1-3H3", "smiles": "CC(C)OCCCn1c(O)c(C#N)c(C)cc1=O"}, {"compound_id": 2324782, "pref_name": "PENTALYTE", "inchikey": "DWAYUNSAAKQFJZ-UHFFFAOYSA-G", "inchi": "InChI=1S/2ClH.2K.Mg.3Na.2H3O4P.H2O4S/c;;;;;;;;3*1-5(2,3)4/h2*1H;;;;;;;2*(H3,1,2,3,4);(H2,1,2,3,4)/q;;2*+1;+2;3*+1;;;/p-7", "smiles": "O=P([O-])(O)O.O=P([O-])([O-])O.O=S(=O)([O-])[O-].[Cl-].[Cl-].[K+].[K+].[Mg+2].[Na+].[Na+].[Na+]"}, {"compound_id": 3433180, "pref_name": "O,O-DIMETHYL ALPHA-(3-CHLORO-4-FLUOROPHENOXYACETOXY)ETHYLPHOSPHONATE", "inchikey": "GYGXXLBJAYTBSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClFO6P/c1-8(21(16,17-2)18-3)20-12(15)7-19-9-4-5-11(14)10(13)6-9/h4-6,8H,7H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1ccc(F)c(Cl)c1"}, {"compound_id": 3455182, "pref_name": "(2,2-DICHLORO-3,3-DIMETHYLCYCLOPROPYL)METHYL BENZOATE", "inchikey": "MAJVLEJILRGXIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14Cl2O2/c1-12(2)10(13(12,14)15)8-17-11(16)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3", "smiles": "CC1(C)C(COC(=O)c2ccccc2)C1(Cl)Cl"}, {"compound_id": 3255842, "pref_name": "N-DEMETHYLADINAZOLAM", "inchikey": "XPMACCNVZKHGPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN5/c1-20-10-16-22-23-17-11-21-18(12-5-3-2-4-6-12)14-9-13(19)7-8-15(14)24(16)17/h2-9,20H,10-11H2,1H3", "smiles": "CNCc1nnc2CN=C(c3ccccc3)c3cc(ccc3n12)Cl"}, {"compound_id": 3207699, "pref_name": "HEPTANE, 2,5-DIMETHYL-", "inchikey": "HQZHQNKZOYIKQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20/c1-5-9(4)7-6-8(2)3/h8-9H,5-7H2,1-4H3", "smiles": "CCC(C)CCC(C)C"}, {"compound_id": 3441558, "pref_name": "1-ISOPENTYLOXY-4-ETHOXYBENZENE", "inchikey": "OAUOXRPZMCKYLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-4-14-12-5-7-13(8-6-12)15-10-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3", "smiles": "CCOc1ccc(OCCC(C)C)cc1"}, {"compound_id": 3217321, "pref_name": "GLYCINE, N-(2-((CARBOXYMETHYL)AMINO)ETHYL)-N-(2-HYDROXYETHYL)-, DISODIUM SALT", "inchikey": "XCCCVBYCQIOWMA-UHFFFAOYSA-L", "inchi": "InChI=1S/C8H16N2O5/c11-4-3-10(6-8(14)15)2-1-9-5-7(12)13/h9,11H,1-6H2,(H,12,13)(H,14,15)", "smiles": "[Na+].[Na+].OCCN(CCNCC(=O)O)CC(=O)O"}, {"compound_id": 3225643, "pref_name": "HOMOCYSTEINE THIOLACTONE", "inchikey": "KIWQWJKWBHZMDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2", "smiles": "[Cl].NC1CCSC1=O"}, {"compound_id": 3436381, "pref_name": "4-(5-CHLORO-1H-BENZO[D]IMIDAZOL-2-YL)-7-CHLOROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "RKAFRQGLWMENPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl2N6/c17-9-2-4-14-8(5-9)6-11(16-21-22-23-24(14)16)15-19-12-3-1-10(18)7-13(12)20-15/h1-7H,(H,19,20)", "smiles": "Clc1ccc2c(c1)cc(c3nc4cc(Cl)ccc4[nH]3)c5nnnn25"}, {"compound_id": 3427906, "pref_name": "4-(7-METHOXY-3-TRIFLUOROMETHYL-5H-ISOTHIOCHROMENO[4,3-C]PYRAZOL-1-YL)-BENZENESULFONAMIDE ", "inchikey": "OFLBRQKZVMODGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3O3S2/c1-27-12-4-7-14-10(8-12)9-28-16-15(14)24(23-17(16)18(19,20)21)11-2-5-13(6-3-11)29(22,25)26/h2-8H,9H2,1H3,(H2,22,25,26)", "smiles": "COc1ccc2c(CSc3c2n(nc3C(F)(F)F)c4ccc(cc4)S(=O)(=O)N)c1"}, {"compound_id": 3224343, "pref_name": "1-DECENE", "inchikey": "AFFLGGQVNFXPEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3", "smiles": "CCCCCCCCC=C"}, {"compound_id": 3212068, "pref_name": "CHROMYL DICHLORIDE", "inchikey": "AHXGRMIPHCAXFP-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Cr.2O/h2*1H;;;/q;;+2;;/p-2", "smiles": "Cl[Cr](Cl)(=O)=O"}, {"compound_id": 3198094, "pref_name": "C.I. DIRECT RED 81 DISODIUM SALT", "inchikey": "UFUQRRYHIHJMPB-UHFFFAOYSA-L", "inchi": "InChI=1S/C29H21N5O8S2/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39/h1-17,33H,(H,30,36)(H,37,38,39)(H,40,41,42)/b32-31+,34-27-", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)N=Nc1ccc(N/N=C/2C(=O)c3c(cc(NC(=O)c4ccccc4)cc3)C=C2S(=O)(=O)[O-])cc1"}, {"compound_id": 3459590, "pref_name": "3-((2-CHLORO-5,6-DIMETHYLQUINOLIN-3-YL)METHYLENE)-1-(2,6-DICHLOROPHENYL)INDOLIN-2-ONE", "inchikey": "IGKDWTQYUSSPNP-UYRXBGFRSA-N", "inchi": "InChI=1S/C26H17Cl3N2O/c1-14-10-11-22-18(15(14)2)12-16(25(29)30-22)13-19-17-6-3-4-9-23(17)31(26(19)32)24-20(27)7-5-8-21(24)28/h3-13H,1-2H3/b19-13-", "smiles": "Cc1ccc2nc(Cl)c(\\C=C\\3/C(=O)N(c4ccccc34)c5c(Cl)cccc5Cl)cc2c1C"}, {"compound_id": 3229211, "pref_name": "4-(ETHYLTHIO)BUTYRALDEHYDE", "inchikey": "FEUSECLJHOOSIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12OS/c1-2-8-6-4-3-5-7/h5H,2-4,6H2,1H3", "smiles": "CCSCCCC=O"}, {"compound_id": 3221529, "pref_name": "2,4-DICHLORO-6-(DECYLOXY)-1,3,5-TRIAZINE", "inchikey": "VBONADQAUSIQTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21Cl2N3O/c1-2-3-4-5-6-7-8-9-10-19-13-17-11(14)16-12(15)18-13/h2-10H2,1H3", "smiles": "CCCCCCCCCCOc1nc(Cl)nc(Cl)n1"}, {"compound_id": 3204571, "pref_name": "N,N,N',N'-TETRAKIS(METHOXYMETHYL)-6-PHENYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "YURHRQDCAMOWFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N5O4/c1-23-10-21(11-24-2)16-18-15(14-8-6-5-7-9-14)19-17(20-16)22(12-25-3)13-26-4/h5-9H,10-13H2,1-4H3", "smiles": "COCN(COC)c1nc(nc(n1)N(COC)COC)c1ccccc1"}, {"compound_id": 2127083, "pref_name": "JNJ-39220675", "inchikey": "IQOWHZHNGJXGHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2", "smiles": "O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCCN(C2CCC2)CC1"}, {"compound_id": 3428503, "pref_name": "(7-BROMO-1H-INDOL-2-YL)-(4-METHYL-PIPERAZIN-1-YL)-METHANONE ", "inchikey": "JHFKQCKHXVCFDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16BrN3O/c1-17-5-7-18(8-6-17)14(19)12-9-10-3-2-4-11(15)13(10)16-12/h2-4,9,16H,5-8H2,1H3", "smiles": "CN1CCN(CC1)C(=O)c2cc3cccc(Br)c3[nH]2"}, {"compound_id": 3202640, "pref_name": "PYROPHENDANE", "inchikey": "AMYOGBYNKSSTIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N/c1-22-12-11-16(15-22)13-18-14-21(17-7-3-2-4-8-17)20-10-6-5-9-19(18)20/h2-10,16,18,21H,11-15H2,1H3", "smiles": "CN1CCC(CC2CC(c3ccccc3)c4ccccc24)C1"}, {"compound_id": 3221466, "pref_name": "9,10-DIHYDROANTHRACENE-1,4,5,8,9,10-HEXOL", "inchikey": "JXWXPAFRMYIIKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,13-20H/t13-,14-", "smiles": "OC1c2c(C(O)c3c1c(O)ccc3O)c(O)ccc2O"}, {"compound_id": 3457679, "pref_name": "6-(2H-1,3-BENZOXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "ZKYUXOKYYMLBDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17NO3/c25-20-13-23(16-6-2-1-3-7-16)27-22-11-10-18(12-19(20)22)24-14-17-8-4-5-9-21(17)26-15-24/h1-13H,14-15H2", "smiles": "O=C1C=C(Oc2ccc(cc12)N3COc4ccccc4C3)c5ccccc5"}, {"compound_id": 3439379, "pref_name": "2-((2,5-DIOXO-3,4,4-TRIPHENYLIMIDAZOLIDIN-1-YL)METHYL)ISOINDOLINE-1,3-DIONE", "inchikey": "PBOFDFWOAFVEGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H21N3O4/c34-26-24-18-10-11-19-25(24)27(35)31(26)20-32-29(37)33(23-16-8-3-9-17-23)28(36)30(32,21-12-4-1-5-13-21)22-14-6-2-7-15-22/h1-19H,20H2", "smiles": "O=C1N(CN2C(=O)c3ccccc3C2=O)C(C(=O)N1c4ccccc4)(c5ccccc5)c6ccccc6"}, {"compound_id": 3238798, "pref_name": "1,2-EPOXY-3-FLUOROPROPANE", "inchikey": "OIFAHDAXIUURLN-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5FO/c4-1-3-2-5-3/h3H,1-2H2", "smiles": "FCC1OC1"}, {"compound_id": 3434238, "pref_name": "2-(ETHYLSULFONYL)-5-(3-FLUOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "ACVDJQVSFSLVBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9FN2O3S/c1-2-17(14,15)10-13-12-9(16-10)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3", "smiles": "CCS(=O)(=O)c1oc(nn1)c2cccc(F)c2"}, {"compound_id": 3256164, "pref_name": "SODIUM THIOPHENE-1-SULPHONATE", "inchikey": "ZRBJZIVCYOGZCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5O3S2/c5-9(6,7)8-3-1-2-4-8/h1-4H,(H,5,6,7)", "smiles": "[Na+].[O-][S](=O)(=O)s1cccc1"}, {"compound_id": 3253365, "pref_name": "1-BENZYLPIPERIDIN-3-OL", "inchikey": "UTTCOAGPVHRUFO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2", "smiles": "OC1CN(CC=2C=CC=CC2)CCC1"}, {"compound_id": 3452995, "pref_name": "N-(4-IODO-PHENYL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "CKCKVWHHQLBSON-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12IN3O4S/c20-12-5-7-13(8-6-12)21-16(24)10-28-19-23-22-17(27-19)14-9-11-3-1-2-4-15(11)26-18(14)25/h1-9H,10H2,(H,21,24)", "smiles": "Ic1ccc(NC(=O)CSc2oc(nn2)C3=Cc4ccccc4OC3=O)cc1"}, {"compound_id": 3257423, "pref_name": "ACETIC ACID, 3-METHOXYPROPYL ESTER -", "inchikey": "JRQRPEHDMUHRBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2.C2H4O2/c1-6-4-2-3-5;1-2(3)4/h5H,2-4H2,1H3;1H3,(H,3,4)", "smiles": "CC(O)=O.COCCCO"}, {"compound_id": 3428060, "pref_name": "2-METHYL-5-[(Z)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-PHENYLAMINE ", "inchikey": "OLJMYPWQKWSRDO-FPLPWBNLSA-N", "inchi": "InChI=1S/C18H21NO3/c1-12-5-6-13(9-15(12)19)7-8-14-10-16(20-2)18(22-4)17(11-14)21-3/h5-11H,19H2,1-4H3/b8-7-", "smiles": "COc1cc(\\C=C/c2ccc(C)c(N)c2)cc(OC)c1OC"}, {"compound_id": 3454528, "pref_name": "(22R,23R)3ALPHA-22,23-TRIHYDROXY-5ALPHA-STIGMASTAN-6-ONE", "inchikey": "DYENWMUXSKPFLC-CRZFLPRVSA-N", "inchi": "InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18+,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1", "smiles": "CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3254365, "pref_name": "CHLORNITROFEN-AMINO", "inchikey": "YDIXMXKRLYKJJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl3NO/c13-7-5-10(14)12(11(15)6-7)17-9-3-1-8(16)2-4-9/h1-6H,16H2", "smiles": "[H+].[Cl-].Nc1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1"}, {"compound_id": 3257374, "pref_name": "1,1'-(TETRACHLOROETHYLIDENE)BIS[CHLOROBENZENE]", "inchikey": "ICPHWKKRDMBTDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl6/c15-11-5-1-3-9(7-11)13(17,14(18,19)20)10-4-2-6-12(16)8-10/h1-8H", "smiles": "Clc1cccc(c1)[C@@](Cl)(c2cccc(Cl)c2)C(Cl)(Cl)Cl"}, {"compound_id": 3235651, "pref_name": "[D\u2010ASP\u00b3,ADMADDA5]MC\u2010(H4)YR", "inchikey": "XDSNSVDTHKUCHQ-PJNYSIOBSA-N", "inchi": "InChI=1S/C52H74N10O14/c1-28(24-29(2)42(76-33(6)63)26-34-12-9-8-10-13-34)15-20-37-30(3)45(67)59-39(50(72)73)21-22-44(66)62(7)32(5)47(69)56-31(4)46(68)60-40(25-35-16-18-36(64)19-17-35)49(71)61-41(51(74)75)27-43(65)57-38(48(70)58-37)14-11-23-55-52(53)54/h8-10,12-13,15-16,18,20,24,29-31,35-42,64H,5,11,14,17,19,21-23,25-27H2,1-4,6-7H3,(H,56,69)(H,57,65)(H,58,70)(H,59,67)(H,60,68)(H,61,71)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,28-24+/t29-,30-,31+,35-,36-,37-,38-,39+,40-,41+,42-/m0/s1", "smiles": "O=C(CC[C@@H](NC([C@H]([C@@H](NC([C@@H](NC(C[C@@H](NC([C@H](C[C@]1([H])CC[C@@H](O)C=C1)N2)=O)C(O)=O)=O)CCCNC(N)=N)=O)/C=C/C(C)=C/[C@@H]([C@H](CC3=CC=CC=C3)OC(C)=O)C)C)=O)C(O)=O)N(C(C(N[C@H](C)C2=O)=O)=C)C"}, {"compound_id": 3237429, "pref_name": "2,4,4-TRIMETHYLHEXA-1,6-DIYL DIISOCYANATE", "inchikey": "QGLRLXLDMZCFBP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18N2O2/c1-10(7-13-9-15)6-11(2,3)4-5-12-8-14/h10H,4-7H2,1-3H3", "smiles": "O=C=NCCC(C)(C)CC(C)CN=C=O"}, {"compound_id": 3232301, "pref_name": "[D-LEU1,D-ASP\u00b3,ADMADDA5]MC\u2010LR", "inchikey": "UJEVEFCMHNHXFQ-LIKYXQTASA-N", "inchi": "InChI=1S/C52H78N10O13/c1-28(2)23-39-48(69)60-40(24-29(3)4)49(70)61-41(51(73)74)27-43(64)56-37(17-14-22-55-52(53)54)47(68)57-36(19-18-30(5)25-31(6)42(75-34(9)63)26-35-15-12-11-13-16-35)32(7)45(66)58-38(50(71)72)20-21-44(65)62(10)33(8)46(67)59-39/h11-13,15-16,18-19,25,28-29,31-32,36-42H,8,14,17,20-24,26-27H2,1-7,9-10H3,(H,56,64)(H,57,68)(H,58,66)(H,59,67)(H,60,69)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b19-18+,30-25+/t31-,32-,36-,37-,38+,39+,40-,41+,42-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC(C)=O)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3452436, "pref_name": "2-[-6-[7-(DIETHYLAMINO)-2-OXO-2H-CHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-[N-(DIMETHYLAMINOMETHINO)]SULFONAMIDO]-3-PHENYL-1,3-THIAZOLIDIN-4-ONE", "inchikey": "CSPHJOFJUBURQZ-OCSSWDANSA-N", "inchi": "InChI=1S/C29H29N7O5S3/c1-5-34(6-2)20-13-12-18-14-21(27(38)41-22(18)15-20)24-25(26-35(23(37)16-42-26)19-10-8-7-9-11-19)36-28(31-24)43-29(32-36)44(39,40)30-17-33(3)4/h7-15,17,26H,5-6,16H2,1-4H3/b30-17+", "smiles": "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4sc(nn4c3C5SCC(=O)N5c6ccccc6)S(=O)(=O)\\N=C\\N(C)C"}, {"compound_id": 3451959, "pref_name": "N3,N5-DI(PYRIDIN-2-YL)-4,5-DIHYDRO-1,2,4-THIADIAZOLE-3,5-DIAMINE", "inchikey": "KOGRPSRNALLSCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N6S/c1-3-7-13-9(5-1)15-11-17-12(19-18-11)16-10-6-2-4-8-14-10/h1-8,12H,(H,14,16)(H2,13,15,17,18)", "smiles": "N(C1NC(=NS1)Nc2ccccn2)c3ccccn3"}, {"compound_id": 3198633, "pref_name": "N-ALLYLPERFLUOROBUTANESULFONAMIDE", "inchikey": "CZDUSUUDDSHUFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F9NO2S/c1-2-3-17-20(18,19)7(15,16)5(10,11)4(8,9)6(12,13)14/h2,17H,1,3H2", "smiles": "C(N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C"}, {"compound_id": 2322257, "pref_name": "ECRAPROST", "inchikey": "HITYEEHTEOQBAC-OSIGYOHNSA-N", "inchi": "InChI=1S/C28H48O6/c1-4-7-11-15-22(29)18-19-23-24(26(21-25(23)30)34-28(32)14-6-3)16-12-9-10-13-17-27(31)33-20-8-5-2/h18-19,22-23,25,29-30H,4-17,20-21H2,1-3H3/b19-18+/t22-,23+,25+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)OCCCC)=C(OC(=O)CCC)C[C@H]1O"}, {"compound_id": 3217957, "pref_name": "N-(ETHOXYMETHYL)-2-ETHYL-6-METHYLANILINE", "inchikey": "SQWPFHMYQCSKPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO/c1-4-11-8-6-7-10(3)12(11)13-9-14-5-2/h6-8,13H,4-5,9H2,1-3H3", "smiles": "CCc1cccc(C)c1NCOCC"}, {"compound_id": 3445450, "pref_name": "N-(4-ACETYL-5-(2-CHLORO-7-METHOXYQUINOLIN-3-YL)-4,5-DIHYDRO-1,3,4-THIADIAZOL-2-YL)-ACETAMIDE", "inchikey": "GKIPLIGRSVIYQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN4O3S/c1-8(22)18-16-20-21(9(2)23)15(25-16)12-6-10-4-5-11(24-3)7-13(10)19-14(12)17/h4-7,15H,1-3H3,(H,18,20,22)", "smiles": "COc1ccc2cc(C3SC(=NN3C(=O)C)NC(=O)C)c(Cl)nc2c1"}, {"compound_id": 3427313, "pref_name": "(2R,3R,4S,5R)-2-(6-(2-CHLOROBENZYLTHIO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "ZFPIEKGCAIJSAU-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H17ClN4O4S/c18-10-4-2-1-3-9(10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccccc4Cl)ncnc23"}, {"compound_id": 3428449, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-3-(2-METHYL-1H-IMIDAZOL-4-YLMETHYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "CJGYJSWDKGWHBU-MYYYXRDXSA-N", "inchi": "InChI=1S/C29H36N6O4/c1-5-7-9-26-31-17-24(34(26)18-21-10-12-22(13-11-21)28(37)39-4)15-25-27(36)33(14-8-6-2)29(38)35(25)19-23-16-30-20(3)32-23/h10-13,15-17H,5-9,14,18-19H2,1-4H3,(H,30,32)/b25-15-", "smiles": "CCCCN1C(=O)N(Cc2c[nH]c(C)n2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3239929, "pref_name": "FLUORANTHEN-3-YLAMINE", "inchikey": "VHGJAFIHUSTRGB-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11N/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,17H2", "smiles": "NC=1C=CC=2C3=CC=CC=C3C4=CC=CC1C42"}, {"compound_id": 2124749, "pref_name": "NELARABINE", "inchikey": "IXOXBSCIXZEQEQ-UHTZMRCNSA-N", "inchi": "InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1", "smiles": "COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O"}, {"compound_id": 3426993, "pref_name": "2-BENZYLOXY-1,9,11-TRIHYDROXY-10,14,17,17-TETRAMETHYL-4,12-DI(METHYLCARBONYLOXY)-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-15-YL 3-AMINO-2-HYDROXY-3-PHENYLPROPANOATE ", "inchikey": "RIYRAFARMCGSSW-UWNPAEFKSA-N", "inchi": "InChI=1S/C47H53NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-40,51-53,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,39-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3429516, "pref_name": "[(1S)-5-{3-[4-(5-ACETYL-4-METHYL-1,3-THIAZOL-2-YL)-2-METHOXYPHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "IILOBIPXSQDFDA-IBGZPJMESA-N", "inchi": "InChI=1S/C27H29NO6S/c1-16-26(17(2)29)35-27(28-16)20-7-10-23(24(14-20)32-3)34-12-4-11-33-21-8-9-22-18(13-21)5-6-19(22)15-25(30)31/h7-10,13-14,19H,4-6,11-12,15H2,1-3H3,(H,30,31)/t19-/m0/s1", "smiles": "COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(C)c(s4)C(=O)C"}, {"compound_id": 3206567, "pref_name": "(PROPOXYMETHYL)OXIRANE", "inchikey": "CWNOEVURTVLUNV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-2-3-7-4-6-5-8-6/h6H,2-5H2,1H3", "smiles": "O(CCC)CC1OC1"}, {"compound_id": 3433179, "pref_name": "O,O-DIMETHYL ALPHA-(2-FLUOROPHENOXYACETOXY)ETHYLPHOSPHONATE", "inchikey": "RSIUAFMQYIXDQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16FO6P/c1-9(20(15,16-2)17-3)19-12(14)8-18-11-7-5-4-6-10(11)13/h4-7,9H,8H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1ccccc1F"}, {"compound_id": 3457628, "pref_name": "1-(2-HYDROXYETHOXY)-6-(3-IODOPHENYLTHIO)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "AMLZEZVQGVWMTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13IN2O4S/c1-8-11(18)15-13(19)16(20-6-5-17)12(8)21-10-4-2-3-9(14)7-10/h2-4,7,17H,5-6H2,1H3,(H,15,18,19)", "smiles": "CC1=C(Sc2cccc(I)c2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3429369, "pref_name": "2-(4-((4'-CHLORO-4-(3,3-DIMETHYLUREIDO)BIPHENYL-2-YL)METHOXY)-2-FLUOROPHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "GGCIRHBWBZUBDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H34ClFN4O4/c1-41(2)36(45)39-26-13-15-29(22-8-11-25(37)12-9-22)24(18-26)21-46-28-14-16-30(31(38)20-28)34-40-32-19-23(35(43)44)10-17-33(32)42(34)27-6-4-3-5-7-27/h8-20,27H,3-7,21H2,1-2H3,(H,39,45)(H,43,44)", "smiles": "CN(C)C(=O)Nc1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3253457, "pref_name": "6-DIAZO-5,6-DIHYDRO-N-[[1,2,3,4,4A,9,10,10A-OCTAHYDRO-7-ISOPROPYL-1,4A-DIMETHYLPHENANTHRYL]METHYL]-5-OXONAPHTHALENE-1-SULPHONAMIDE", "inchikey": "QKYSHRXOJAJMEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H36N3O3S/c1-19(2)20-9-12-24-21(17-20)10-14-27-29(3,15-6-16-30(24,27)4)18-32-37(35,36)26-8-5-7-23-22(26)11-13-25(33-31)28(23)34/h5,7-9,11-13,17,19,27,31-32H,6,10,14-16,18H2,1-4H3/q+1", "smiles": "CC(C)c1ccc2c(CCC3C(C)(CCCC23C)CN[S](=O)(=O)c4cccc5C(=O)C(C=Cc45)=[N+]=[N-])c1"}, {"compound_id": 3211299, "pref_name": "OCTANE", "inchikey": "TVMXDCGIABBOFY-UHFFFAOYSA-N", "inchi": 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"ClCC=1C=CC=CC1OC=2C=CC=CC2"}, {"compound_id": 3245532, "pref_name": "[D-LEU1,SER7]MC-HTYR", "inchikey": "LPFSGSMIIHIZHU-HRPRKDRMSA-N", "inchi": "InChI=1S/C55H80N10O14/c1-30(2)26-42-51(73)62-40(22-18-35-16-19-37(67)20-17-35)50(72)65-46(54(77)78)34(6)48(70)61-39(14-11-25-58-55(56)57)49(71)60-38(21-15-31(3)27-32(4)44(79-7)28-36-12-9-8-10-13-36)33(5)47(69)63-41(53(75)76)23-24-45(68)59-43(29-66)52(74)64-42/h8-10,12-13,15-17,19-21,27,30,32-34,38-44,46,66-67H,11,14,18,22-26,28-29H2,1-7H3,(H,59,68)(H,60,71)(H,61,70)(H,62,73)(H,63,69)(H,64,74)(H,65,72)(H,75,76)(H,77,78)(H4,56,57,58)/b21-15+,31-27+/t32-,33-,34-,38-,39-,40-,41+,42+,43-,44-,46+/m0/s1", "smiles": "O=C(N[C@@H](CO)C(N[C@@H](C1=O)CC(C)C)=O)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3233883, "pref_name": "DALVASTATIN", "inchikey": "VDSBXXDKCUBMQC-VUOWKATKSA-N", "inchi": 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"smiles": "Clc1cnc(c(Cl)c1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3250567, "pref_name": "N,N'-DIBUTYL-1,1-DIMETHYLSILANEDIAMINE", "inchikey": "BOYBHDHQCOROOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H26N2Si/c1-5-7-9-11-13(3,4)12-10-8-6-2/h11-12H,5-10H2,1-4H3", "smiles": "N(CCCC)[Si](NCCCC)(C)C"}, {"compound_id": 3216003, "pref_name": "DICYCLOHEXYL OXALATE", "inchikey": "YJZRTAHDRCUJQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O4/c15-13(17-11-7-3-1-4-8-11)14(16)18-12-9-5-2-6-10-12/h11-12H,1-10H2", "smiles": "O=C(OC1CCCCC1)C(=O)OC1CCCCC1"}, {"compound_id": 3227774, "pref_name": "1,2,3,8,9-PENTACHLORODIBENZO-P-DIOXIN", "inchikey": "VUMZAVNIADYKFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-1-2-6-11(9(4)16)19-12-7(18-6)3-5(14)8(15)10(12)17/h1-3H", "smiles": "ClC1=CC=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3OC2=C1Cl"}, {"compound_id": 3435796, "pref_name": "5-[2-(PHENYLSULFINYL)PHENYL]-1,3,4-OXADIAZOLE-2-(3H)-THIONE", "inchikey": "VYNABRRKQFMMAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O2S2/c17-20(10-6-2-1-3-7-10)12-9-5-4-8-11(12)13-15-16-14(19)18-13/h1-9H,(H,16,19)", "smiles": "[O-][S+](c1ccccc1)c2ccccc2C3=NNC(=S)O3"}, {"compound_id": 3258078, "pref_name": "CYCLOHEXANONE, 2-CYCLOHEXYLIDENE-", "inchikey": "TYDSIOSLHQWFOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H2", "smiles": "O=C1CCCC[C]1=[C]2CC[CH2]CC2"}, {"compound_id": 2125136, "pref_name": "REGADENOSON", "inchikey": "CDQVVPUXSPZONN-WPPLYIOHSA-N", "inchi": "InChI=1S/C15H18N8O5.H2O/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14;/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21);1H2/t7-,9-,10-,14-;/m1./s1", "smiles": "CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.O"}, {"compound_id": 3232711, "pref_name": "N-[(8-TERT-BUTYL-1,4-DIOXASPIRO[4.5]DECAN-2-YL)METHYL]ETHANAMINE", "inchikey": "AUYSPPNVFQBFHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H29NO2/c1-5-16-10-13-11-17-15(18-13)8-6-12(7-9-15)14(2,3)4/h12-13,16H,5-11H2,1-4H3", "smiles": "CCNCC1COC2(CCC(CC2)C(C)(C)C)O1"}, {"compound_id": 3255464, "pref_name": "2-MERCAPTOBENZOXAZOLE", "inchikey": "FLFWJIBUZQARMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)", "smiles": "S=c1[nH]c2ccccc2o1"}, {"compound_id": 3198324, "pref_name": "PREMETHADONE", "inchikey": "GJJQIGFCGLPOQK-UHFFFAOYNA-N", "inchi": "InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3/t16-/m1/s1", "smiles": "CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C"}, {"compound_id": 3211487, "pref_name": "5-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-6-HYDROXYNAPHTHALENE-1-SULPHONIC ACID", "inchikey": "VQQVOVNXPALKHE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16N4O5S/c1-12-18(20(26)24(23-12)13-6-3-2-4-7-13)21-22-19-15-8-5-9-17(30(27,28)29)14(15)10-11-16(19)25/h2-11,18,25H,1H3,(H,27,28,29)", "smiles": "O=C1N(N=C(C)C1N=NC=2C(O)=CC=C3C2C=CC=C3S(=O)(=O)O)C=4C=CC=CC4"}, {"compound_id": 2124013, "pref_name": "FLUOCINOLONE ACETONIDE", "inchikey": "FEBLZLNTKCEFIT-VSXGLTOVSA-N", "inchi": "InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1"}, {"compound_id": 3428390, "pref_name": "5-(4-{2-[1-(4-PYRIDIN-2-YL-PHENYL)-ETH-(E)-YLIDENEAMINOOXY]-ETHOXY}-BENZYL)-THIAZOLIDINE-2,4-DIONE ", "inchikey": "AMEWCLDVKLXCCZ-OGLMXYFKSA-N", "inchi": "InChI=1S/C25H23N3O4S/c1-17(19-7-9-20(10-8-19)22-4-2-3-13-26-22)28-32-15-14-31-21-11-5-18(6-12-21)16-23-24(29)27-25(30)33-23/h2-13,23H,14-16H2,1H3,(H,27,29,30)/b28-17+", "smiles": "C\\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\\c3ccc(cc3)c4ccccn4"}, {"compound_id": 3193704, "pref_name": "METAHEXAMIDE", "inchikey": "XXYTXQGCRQLRHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N3O3S/c1-10-7-8-12(9-13(10)15)21(19,20)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6,15H2,1H3,(H2,16,17,18)", "smiles": "Cc1c(N)cc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1"}, {"compound_id": 3228428, "pref_name": "7H-BENZ[DE]ANTHRACEN-7-ONE, 3-METHOXY-", "inchikey": "BGQDCDRDPCVLJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O2/c1-20-16-10-9-12-11-5-2-3-6-13(11)18(19)15-8-4-7-14(16)17(12)15/h2-10H,1H3", "smiles": "COc1ccc2c3c(cccc3)C(=O)c3c2c1ccc3"}, {"compound_id": 3238289, "pref_name": "2-PHENOXYETHYL BUTYRATE", "inchikey": "OOZDRLVUFHSKIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-2-6-12(13)15-10-9-14-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3", "smiles": "CCCC(=O)OCCOc1ccccc1"}, {"compound_id": 3235329, "pref_name": "TRIMETHYLADIPIC ACID", "inchikey": "GBURUDXSBYGPBL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O4/c1-6(4-5-7(10)11)9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)", "smiles": "O=C(O)CCC(C)C(C(=O)O)(C)C"}, {"compound_id": 3458734, "pref_name": "1,4-DICYLOHEXYLPIPERAZINE-2,5-DIONE", "inchikey": "HRKKEDIGVCIPNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O2/c19-15-12-18(14-9-5-2-6-10-14)16(20)11-17(15)13-7-3-1-4-8-13/h13-14H,1-12H2", "smiles": "O=C1CN(C2CCCCC2)C(=O)CN1C3CCCCC3"}, {"compound_id": 3252356, "pref_name": "BETA-ERYTHROIDINE", "inchikey": "PXWINCSLFXUWBZ-BBRMVZONSA-N", "inchi": "InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13-,16-/m0/s1", "smiles": "CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3CC(=O)OC1"}, {"compound_id": 3435113, "pref_name": "(S)-1-((5,10-DIBROMO-2,3,6-TRIMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "QRVNAPDGSFPNQU-FQEVSTJZSA-N", "inchi": "InChI=1S/C27H32Br2N2O4/c1-6-30(7-2)27(32)20-9-8-12-31(20)15-19-16-10-11-21(33-3)26(29)24(16)17-13-22(34-4)23(35-5)14-18(17)25(19)28/h10-11,13-14,20H,6-9,12,15H2,1-5H3/t20-/m0/s1", "smiles": "CCN(CC)C(=O)[C@@H]1CCCN1Cc2c(Br)c3cc(OC)c(OC)cc3c4c(Br)c(OC)ccc24"}, {"compound_id": 3244375, "pref_name": "4-BROMO-1-(BROMOMETHYL)-2-FLUOROBENZENE", "inchikey": "XMHNLZXYPAULDF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5Br2F/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2", "smiles": "FC1=CC(Br)=CC=C1CBr"}, {"compound_id": 3214869, "pref_name": "HEXYL NONANOATE", "inchikey": "GPHBCFMWKGZPRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-3-5-7-9-10-11-13-15(16)17-14-12-8-6-4-2/h3-14H2,1-2H3", "smiles": "CCCCCCCCC(=O)OCCCCCC"}, {"compound_id": 3254990, "pref_name": "DIISOPROPYL PHTHALATE", "inchikey": "QWDBCIAVABMJPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3", "smiles": "CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)C"}, {"compound_id": 3437696, "pref_name": "[18F]FEBA", "inchikey": "JLSMEVZJDOGBNG-HSGWXFLFSA-N", "inchi": "InChI=1S/C12H14FNO4/c1-17-11(15)8-14-12(16)9-2-4-10(5-3-9)18-7-6-13/h2-5H,6-8H2,1H3,(H,14,16)/i13-1", "smiles": "COC(=O)CNC(=O)c1ccc(OCC[18F])cc1"}, {"compound_id": 3218049, "pref_name": "DEXTIOPRONIN", "inchikey": "YTGJWQPHMWSCST-GSVOUGTGSA-N", "inchi": "InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/t3-/m1/s1", "smiles": "C[C@@H](S)C(=O)NCC(O)=O"}, {"compound_id": 3197155, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-(4-AMINOPHENOXY)-N-[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]BUTYL]-1-HYDROXY-", "inchikey": "IRSKGCDDLMCVBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H46N2O4/c1-7-36(3,4)25-15-20-32(31(23-25)37(5,6)8-2)42-22-12-11-21-39-35(41)30-24-33(43-27-18-16-26(38)17-19-27)28-13-9-10-14-29(28)34(30)40/h9-10,13-20,23-24,40H,7-8,11-12,21-22,38H2,1-6H3,(H,39,41)", "smiles": "CCC(C)(C)c1ccc(OCCCCNC(=O)c2c(O)c3c(cccc3)c(Oc3ccc(N)cc3)c2)c(c1)C(C)(C)CC"}, {"compound_id": 3198721, "pref_name": "INDOLINE-4-OL", "inchikey": "OWWAUBQOFLVUMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-3,9-10H,4-5H2", "smiles": "Oc1c2CCNc2ccc1"}, {"compound_id": 3260239, "pref_name": "3-[[5-[[4-[[[4-[(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-2,4-DIHYDROXYPHENYL]AZO]-4-HYDROXYBENZENESULPHONIC ACID", "inchikey": "CLGCCWRIRMVLNM-UHFFFAOYSA-N", "inchi": "InChI=1/C29H23N9O8S/c1-15-27(29(43)38-31-15)37-33-19-8-6-17(7-9-19)30-28(42)16-2-4-18(5-3-16)32-34-22-13-23(26(41)14-25(22)40)36-35-21-12-20(47(44,45)46)10-11-24(21)39/h2-14,27,39-41H,1H3,(H,30,42)(H,38,43)(H,44,45,46)", "smiles": "O=C(NC1=CC=C(N=NC2C(=O)NN=C2C)C=C1)C3=CC=C(N=NC=4C=C(N=NC5=CC(=CC=C5O)S(=O)(=O)O)C(O)=CC4O)C=C3"}, {"compound_id": 3439139, "pref_name": "2-AMINO-4-(COUMARIN-3YL)-6-(4-CHLOROPHENYL)PYRIMIDINE", "inchikey": "NEVFKBJLXPUENS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12ClN3O2/c20-13-7-5-11(6-8-13)15-10-16(23-19(21)22-15)14-9-12-3-1-2-4-17(12)25-18(14)24/h1-10H,(H2,21,22,23)", "smiles": "Nc1nc(cc(n1)c2ccc(Cl)cc2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3459855, "pref_name": "(3S,4AR,4BS,6AS,7S,9AS,9BS,11AR)-N,N-DIETHYL-3-METHOXY-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "ZMAIFLOHRXCDQS-UTNYMTASSA-N", "inchi": "InChI=1S/C25H42N2O3/c1-7-27(8-2)22(28)19-11-10-17-16-9-12-21-25(4,18(16)13-14-24(17,19)3)15-20(30-6)23(29)26(21)5/h16-21H,7-15H2,1-6H3/t16-,17-,18-,19+,20-,21+,24-,25+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OC"}, {"compound_id": 3437511, "pref_name": "3-(N-(4-(2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)PHENYL)-1-CARBOXYFORMAMIDO)-2-PHENYLPROPANOIC ACID", "inchikey": "SANMLOZPJODERW-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H43N3O12/c1-37(2,3)52-36(49)39-27(31(42)38-19-8-9-20-51-29-14-10-13-28(41)30(29)35(48)50-4)21-23-15-17-25(18-16-23)40(32(43)34(46)47)22-26(33(44)45)24-11-6-5-7-12-24/h5-7,10-18,26-27,41H,8-9,19-22H2,1-4H3,(H,38,42)(H,39,49)(H,44,45)(H,46,47)", "smiles": "COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc2ccc(cc2)N(CC(C(=O)O)c3ccccc3)C(=O)C(=O)O)NC(=O)OC(C)(C)C"}, {"compound_id": 3220443, "pref_name": "2'-FLUORO-2-METHYLAMINO-5-NITROBENZOPHENONE", "inchikey": "GVXPKRIRHDRCGY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11FN2O3/c1-16-13-7-6-9(17(19)20)8-11(13)14(18)10-4-2-3-5-12(10)15/h2-8,16H,1H3", "smiles": "O=C(C=1C=CC=CC1F)C2=CC(=CC=C2NC)[N+](=O)[O-]"}, {"compound_id": 2126567, "pref_name": "ELVUCITABINE", "inchikey": "HSBKFSPNDWWPSL-VDTYLAMSSA-N", "inchi": "InChI=1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/t5-,7+/m1/s1", "smiles": "Nc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1F"}, {"compound_id": 3450533, "pref_name": "4-(3-CHLOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "VUIQAPFIHDGALE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO/c15-12-6-3-5-10(8-12)14-13-7-2-1-4-11(13)9-17-16-14/h1-8H,9H2", "smiles": "Clc1cccc(c1)C2=NOCc3ccccc23"}, {"compound_id": 3202763, "pref_name": "2,2',2'',4,4',4'',6,6',6''-NONANITRO-M-TERPHENYL", "inchikey": "DYGJZCCUSXSGBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H5N9O18/c28-19(29)6-1-8(21(32)33)14(9(2-6)22(34)35)16-12(25(40)41)5-13(26(42)43)17(18(16)27(44)45)15-10(23(36)37)3-7(20(30)31)4-11(15)24(38)39/h1-5H", "smiles": "[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3232863, "pref_name": "TETRADECANOIC ACID, 2-METHOXYETHYL ESTER", "inchikey": "KVFSSOAOLLIISP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(18)20-16-15-19-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)OCCOC"}, {"compound_id": 3260426, "pref_name": "BENZOIC ACID, 2-[BIS(4-HYDROXYPHENYL)METHYL]-, ETHYL ESTER", "inchikey": "ICEYQDSJXDMZGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20O4/c1-2-26-22(25)20-6-4-3-5-19(20)21(15-7-11-17(23)12-8-15)16-9-13-18(24)14-10-16/h3-14,21,23-24H,2H2,1H3", "smiles": "CCOC(=O)c1c(cccc1)C(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3211291, "pref_name": "ZINC ACRYLATE", "inchikey": "XKMZOFXGLBYJLS-UHFFFAOYSA-L", "inchi": "InChI=1/2C3H4O2.Zn/c2*1-2-3(4)5;/h2*2H,1H2,(H,4,5);/q;;+2/p-2", "smiles": "[Zn+2].[O-]C(=O)C=C.[O-]C(=O)C=C"}, {"compound_id": 3244622, "pref_name": "ETHANONE, 2-(ACETYLOXY)-1-PHENYL-", "inchikey": "BGAXCPSNMHVHJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3", "smiles": "CC(=O)OCC(=O)C1=CC=CC=C1"}, {"compound_id": 3223652, "pref_name": "TRICHLORO-1-PROPENYLSILANE", "inchikey": "MYBZUWXXEFKPEE-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5Cl3Si/c1-2-3-7(4,5)6/h2-3H,1H3", "smiles": "Cl[Si](Cl)(Cl)C=CC"}, {"compound_id": 3457183, "pref_name": "(Z)-METHYL 4-CHLORO-N-(2-(METHOXY(3-METHYLISOXAZOL-5-YL)METHYL)BENZYLOXY)BENZIMIDOTHIOATE", "inchikey": "QEUVWQBPAFICHM-FLFQWRMESA-N", "inchi": "InChI=1S/C21H21ClN2O3S/c1-14-12-19(27-23-14)20(25-2)18-7-5-4-6-16(18)13-26-24-21(28-3)15-8-10-17(22)11-9-15/h4-12,20H,13H2,1-3H3/b24-21-", "smiles": "COC(c1onc(C)c1)c2ccccc2CO\\N=C(/SC)\\c3ccc(Cl)cc3"}, {"compound_id": 3199834, "pref_name": "2,3-DIOXO-5-INDOLINESULFONIC ACID", "inchikey": "UBHYCFBVIXOJJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO5S/c10-7-5-3-4(15(12,13)14)1-2-6(5)9-8(7)11/h1-3H,(H,9,10,11)(H,12,13,14)", "smiles": "OS(=O)(=O)c1cc2c(NC(=O)C2=O)cc1"}, {"compound_id": 3440706, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(2,2-DIFLUOROBENZO[D][1,3]DIOXOL-5-YL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "LDJWVUPKEDDRRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13ClF3N3O2S/c1-10-8-16(11-6-7-14-15(9-11)30-21(24,25)29-14)31-18(10)20-26-19(27-28(20)2)17-12(22)4-3-5-13(17)23/h3-9H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc5OC(F)(F)Oc5c4"}, {"compound_id": 3434849, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-4-PHENYL-1-(1H-1,2,4-TRIAZOL-1-YL)BUT-3-EN-2-OL", "inchikey": "DESHCFCTPNSAMZ-OUKQBFOZSA-N", "inchi": "InChI=1S/C24H19Cl2N3O2/c25-19-6-8-20(9-7-19)31-21-10-11-22(23(26)14-21)24(30,15-29-17-27-16-28-29)13-12-18-4-2-1-3-5-18/h1-14,16-17,30H,15H2/b13-12+", "smiles": "OC(Cn1cncn1)(\\C=C\\c2ccccc2)c3ccc(Oc4ccc(Cl)cc4)cc3Cl"}, {"compound_id": 3226941, "pref_name": "RORIDIN D", "inchikey": "XZWOQFZHIMDODQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38O9/c1-17-9-10-28-15-34-25(32)24-26(3,38-24)11-12-33-19(18(2)30)7-5-6-8-23(31)37-20-14-22(36-21(28)13-17)29(16-35-29)27(20,28)4/h5-8,13,18-22,24,30H,9-12,14-16H2,1-4H3", "smiles": "CC(O)C1OCCC2(C)OC2C(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)C=CC=C1)C3(C)C21CO1"}, {"compound_id": 3452849, "pref_name": "4-{[1,5-DIPHENYLPENTA-1,4-DIEN-3-YLIDENE]AMINO}BUTANOICACID", "inchikey": "TYMUYMFXAGPUKS-WXUKJITCSA-N", "inchi": "InChI=1S/C21H21NO2/c23-21(24)12-7-17-22-20(15-13-18-8-3-1-4-9-18)16-14-19-10-5-2-6-11-19/h1-6,8-11,13-16H,7,12,17H2,(H,23,24)/b15-13+,16-14+", "smiles": "OC(=O)CCCN=C(\\C=C\\c1ccccc1)\\C=C\\c2ccccc2"}, {"compound_id": 3459878, "pref_name": "2-(2,4-DICHLOROBENZYLIDENE)-7-METHYL-5-(4-NITROPHENYL)-3-OXO-2,3-DIHYDRO-5HTHIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLICACID(4-FLUOROPHENYL)AMIDE", "inchikey": "UBOHCDGUGRKUBR-WSDLNYQXSA-N", "inchi": "InChI=1S/C27H17Cl2FN4O4S/c1-14-23(25(35)32-19-8-6-18(30)7-9-19)24(15-3-10-20(11-4-15)34(37)38)33-26(36)22(39-27(33)31-14)12-16-2-5-17(28)13-21(16)29/h2-13,24H,1H3,(H,32,35)/b22-12+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccc(Cl)cc3Cl)\\C2=O)c4ccc(cc4)[N+](=O)[O-])C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3233803, "pref_name": "MDEA / 3,4-METHYLENEDIOXYETHAMPHETAMINE", "inchikey": "SKPIISDJIUTQMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-8-14-15-12(11)7-10/h4-5,7,9,13H,3,6,8H2,1-2H3", "smiles": "CC(NCC)Cc1ccc2COOc2c1"}, {"compound_id": 3428160, "pref_name": "ETHANESULFONIC ACID [5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-AMIDE ", "inchikey": "DWUSTUPZNLOYSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O2S/c1-2-21(19,20)18-14-8-4-5-11-12(14)6-3-7-13(11)15-9-16-10-17-15/h4-5,8-10,13,18H,2-3,6-7H2,1H3,(H,16,17)", "smiles": "CCS(=O)(=O)Nc1cccc2C(CCCc12)c3c[nH]cn3"}, {"compound_id": 3241467, "pref_name": "N-(1-NAPHTHYL)-2-[(2-NITRO-P-TOLYL)AZO]-3-OXO-3-PHENYLPROPIONAMIDE", "inchikey": "KOGUUPJGYUKDGX-UHFFFAOYSA-N", "inchi": "InChI=1/C26H20N4O4/c1-17-14-15-22(23(16-17)30(33)34)28-29-24(25(31)19-9-3-2-4-10-19)26(32)27-21-13-7-11-18-8-5-6-12-20(18)21/h2-16,24H,1H3,(H,27,32)", "smiles": "O=C(NC1=CC=CC=2C=CC=CC21)C(N=NC3=CC=C(C=C3[N+](=O)[O-])C)C(=O)C=4C=CC=CC4"}, {"compound_id": 3262472, "pref_name": "1-(3-METHYLBUTYL)-4-[[1-(3-METHYLBUTYL)-4(1H)-QUINOLYLIDENE]METHYL]QUINOLINIUM IODIDE", "inchikey": "QGKMIGUHVLGJBR-UHFFFAOYSA-M", "inchi": "InChI=1/C29H35N2.HI/c1-22(2)13-17-30-19-15-24(26-9-5-7-11-28(26)30)21-25-16-20-31(18-14-23(3)4)29-12-8-6-10-27(25)29;/h5-12,15-16,19-23H,13-14,17-18H2,1-4H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=CC2=C(C1)C(C=CN2CCC(C)C)=CC3=CC=[N+](C=4C=CC=CC34)CCC(C)C"}, {"compound_id": 3248483, "pref_name": "DICHLORO(METHYL)(PHENYL)SILANE", "inchikey": "GNEPOXWQWFSSOU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8Cl2Si/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "Cl[Si](Cl)(C=1C=CC=CC1)C"}, {"compound_id": 3194531, "pref_name": "DORASTINE", "inchikey": "WCTGYFWVYBPRGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3/c1-14-3-4-15(12-22-14)7-10-24-19-6-5-16(21)11-17(19)18-13-23(2)9-8-20(18)24/h3-6,11-12H,7-10,13H2,1-2H3", "smiles": "CN1CCc2n(CCc3ccc(C)nc3)c4ccc(Cl)cc4c2C1"}, {"compound_id": 3435386, "pref_name": "4-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BUT-2-ENYLOXY)PHENYL METHYLCARBAMATE", "inchikey": "MKIVJWWOEWOGJQ-NSCUHMNNSA-N", "inchi": "InChI=1S/C19H18F3NO4/c1-23-18(24)27-17-10-8-16(9-11-17)26-13-3-2-12-25-15-6-4-14(5-7-15)19(20,21)22/h2-11H,12-13H2,1H3,(H,23,24)/b3-2+", "smiles": "CNC(=O)Oc1ccc(OC\\C=C\\COc2ccc(cc2)C(F)(F)F)cc1"}, {"compound_id": 3453527, "pref_name": "4-CHLORO-3-ETHYL-N-(4-ISOBUTYLBENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "CLKLRWGDAMVIDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-5-15-16(19)17(22(4)21-15)18(23)20-11-14-8-6-13(7-9-14)10-12(2)3/h6-9,12H,5,10-11H2,1-4H3,(H,20,23)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(CC(C)C)cc2)c1Cl"}, {"compound_id": 3435318, "pref_name": "BENZOIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "AYCYQOOCOBSLGP-MUEKUWCCSA-N", "inchi": "InChI=1S/C28H24O8/c1-31-22-10-17(11-23(32-2)26(22)36-27(29)15-6-4-3-5-7-15)24-19-12-21-20(34-14-35-21)9-16(19)8-18-13-33-28(30)25(18)24/h3-7,9-12,18,24-25H,8,13-14H2,1-2H3/t18-,24+,25-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC(=O)c2ccccc2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3203571, "pref_name": "2-METHOXYETHYL (R)-12-(ACETOXY)OLEATE", "inchikey": "BJJRVZBBFAXWGR-QOYCNBSOSA-N", "inchi": "InChI=1/C23H42O5/c1-4-5-6-13-16-22(28-21(2)24)17-14-11-9-7-8-10-12-15-18-23(25)27-20-19-26-3/h11,14,22H,4-10,12-13,15-20H2,1-3H3", "smiles": "O=C(OC(CC=CCCCCCCCC(=O)OCCOC)CCCCCC)C"}, {"compound_id": 2125330, "pref_name": "SULFINPYRAZONE", "inchikey": "MBGGBVCUIVRRBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2", "smiles": "O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1"}, {"compound_id": 3247282, "pref_name": "DISODIUM (5OR8)-[[4-[[(4-METHYLPHENYL)SULPHONYL]OXY]PHENYL]AZO]-(8OR5)-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "JOVVUIVZPLIUFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H26N6O11S3/c1-22-2-13-28(14-3-22)55(50,51)52-27-11-8-25(9-12-27)38-39-32-18-19-33(31-21-29(53(44,45)46)15-16-30(31)32)40-37-24-6-4-23(5-7-24)36-34-17-10-26(41(42)43)20-35(34)54(47,48)49/h2-21,36H,1H3,(H,44,45,46)(H,47,48,49)", "smiles": "[Na+].[Na+].Cc1ccc(cc1)[S](=O)(=O)Oc2ccc(cc2)N=Nc3ccc(N=Nc4ccc(Nc5ccc(cc5[S]([O-])(=O)=O)[N+]([O-])=O)cc4)c6cc(ccc36)[S]([O-])(=O)=O"}, {"compound_id": 3426802, "pref_name": "(6-ALLYL-7-METHOXY-5-METHYL-IMIDAZO[1,2-A]PYRIMIDIN-2-YL)-PHENYL-METHANONE ", "inchikey": "SKCGMFQKAABNNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O2/c1-4-8-14-12(2)21-11-15(19-18(21)20-17(14)23-3)16(22)13-9-6-5-7-10-13/h4-7,9-11H,1,8H2,2-3H3", "smiles": "COc1nc2nc(cn2c(C)c1CC=C)C(=O)c3ccccc3"}, {"compound_id": 3205968, "pref_name": "POLYCHLORO COPPER PHTHALOCYANINE", "inchikey": "BWWFBQOKGNVMQO-UHFFFAOYSA-N", "inchi": "InChI=1/C32H3Cl15N8.Cu/c33-2-1-3(34)12(35)5-4(2)25-48-26(5)50-28-8-9(16(39)22(45)21(44)15(8)38)30(52-28)54-32-11-10(17(40)23(46)24(47)18(11)41)31(55-32)53-29-7-6(27(49-25)51-29)13(36)19(42)20(43)14(7)37;/h1,25,29H;/q-2;+2", "smiles": "ClC1=C2C3N=C(N=C4/N5[Cu]N6C(N=C7/N=C(/N=C5/C5=C(Cl)C(Cl)=C(Cl)C(Cl)=C45)C4=C(Cl)C(Cl)=C(Cl)C(Cl)=C74)C4=C(Cl)C(Cl)=C(Cl)C(Cl)=C4C6=N3)C2=C(Cl)C(Cl)=C1"}, {"compound_id": 3456101, "pref_name": "(E)-N-ETHYL-2-(METHOXYIMINO)-2-(2-PHENOXYPHENYL)ACETAMIDE", "inchikey": "YYWMRWQYTMOGSN-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-3-18-17(20)16(19-21-2)14-11-7-8-12-15(14)22-13-9-5-4-6-10-13/h4-12H,3H2,1-2H3,(H,18,20)/b19-16+", "smiles": "CCNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccccc2"}, {"compound_id": 3259416, "pref_name": "MECOPROP-METHYLESTER", "inchikey": "YWGAULPFWIQKRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO3/c1-7-6-9(12)4-5-10(7)15-8(2)11(13)14-3/h4-6,8H,1-3H3", "smiles": "Cc1cc(ccc1OC(C)C(=O)OC)Cl"}, {"compound_id": 3216650, "pref_name": "5,5,14,14-TETRABUTYL-7,12-DIOXO-6,13-DIOXA-5,14-DISTANNAOCTADECANE", "inchikey": "PLWUYEKZZZRFPA-UHFFFAOYSA-L", "inchi": "InChI=1/C6H10O4.6C4H9.2Sn/c7-5(8)3-1-2-4-6(9)10;6*1-3-4-2;;/h1-4H2,(H,7,8)(H,9,10);6*1,3-4H2,2H3;;/q;;;;;;;2*+1/p-2/rC30H62O4Sn2/c1-7-13-23-35(24-14-8-2,25-15-9-3)33-29(31)21-19-20-22-30(32)34-36(26-16-10-4,27-17-11-5)28-18-12-6/h7-28H2,1-6H3", "smiles": "O=C(O[Sn](CCCC)(CCCC)CCCC)CCCCC(=O)O[Sn](CCCC)(CCCC)CCCC"}, {"compound_id": 3225288, "pref_name": "4-HYDROXY-3,5-DIIODOPHENYLACETIC ACID", "inchikey": "IGWIPEUDVOXYDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6I2O3/c9-5-1-4(3-7(11)12)2-6(10)8(5)13/h1-2,13H,3H2,(H,11,12)", "smiles": "OC(=O)Cc1cc(I)c(O)c(I)c1"}, {"compound_id": 3223405, "pref_name": "ISOBUTYL 2-METHYLISOCROTONATE", "inchikey": "XDEGQMQKHFPBEW-YVMONPNESA-N", "inchi": "InChI=1/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3", "smiles": "CC=C(C)/C(=O)OCC(C)C"}, {"compound_id": 3210912, "pref_name": "STEARYL LINOLEATE", "inchikey": "XRHTZVUDPQWCBD-MLWYYCKJSA-N", "inchi": "InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20H,3-11,13,15-17,19,21-35H2,1-2H3/b14-12-,20-18-", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=C/C/C=CCCCCC"}, {"compound_id": 3231315, "pref_name": "6'-(CYCLOHEXYLAMINO)-2'-METHYLSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "OJMMRJXMDLNRFW-UHFFFAOYSA-N", "inchi": "InChI=1/C27H25NO3/c1-17-11-14-24-23(15-17)27(21-10-6-5-9-20(21)26(29)31-27)22-13-12-19(16-25(22)30-24)28-18-7-3-2-4-8-18/h5-6,9-16,18,28H,2-4,7-8H2,1H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)C)NC5CCCCC5)C=6C=CC=CC16"}, {"compound_id": 3220344, "pref_name": "CYCLOHEXANE, (1-METHYLETHYL)-", "inchikey": "GWESVXSMPKAFAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3", "smiles": "CC(C)C1CCCCC1"}, {"compound_id": 3455381, "pref_name": "N-(2,5-DICHLORO-4-(1,1,2,2-TETRAFLUOROETHYLSULFINYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "MNIKTEFCEWLGCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl2F6N2O3S/c17-6-5-11(30(29)16(23,24)14(21)22)7(18)4-10(6)25-15(28)26-13(27)12-8(19)2-1-3-9(12)20/h1-5,14H,(H2,25,26,27,28)", "smiles": "[O-][S+](c1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl)C(F)(F)C(F)F"}, {"compound_id": 3194236, "pref_name": "PENTAHYDROGEN DISODIUM BIS[4-HYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]-7-[(3-PHOSPHONOPHENYL)AMINO]NAPHTHALENE-2-SULPHONATO(5-)]COBALTATE(7-)", "inchikey": "KYIOOEQDXKFDIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N4O10PS/c27-19-7-5-15(26(29)30)11-18(19)24-25-21-20(38(34,35)36)9-12-8-14(4-6-17(12)22(21)28)23-13-2-1-3-16(10-13)37(31,32)33/h1-11,23,27-28H,(H2,31,32,33)(H,34,35,36)", "smiles": "[Na+].[Na+].[Co+3].[H+].[H+].[H+].[H+].[H+].[O-]c1ccc(cc1N=Nc2c([O-])c3ccc(Nc4cccc(c4)[P]([O-])([O-])=O)cc3cc2[S]([O-])(=O)=O)[N+]([O-])=O.[O-]c5ccc(cc5N=Nc6c([O-])c7ccc(Nc8cccc(c8)[P]([O-])([O-])=O)cc7cc6[S]([O-])(=O)=O)[N+]([O-])=O"}, {"compound_id": 3431160, "pref_name": "HOUTTUYNIN", "inchikey": "QBDCOUHKEVYWLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-12(14)10-11-13/h11H,2-10H2,1H3", "smiles": "CCCCCCCCCC(=O)CC=O"}, {"compound_id": 3254349, "pref_name": "DIMETHYLGUANIDINE", "inchikey": "SWSQBOPZIKWTGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9N3/c1-6(2)3(4)5/h1-2H3,(H3,4,5)", "smiles": "N=C(NC)NC"}, {"compound_id": 3198468, "pref_name": "DIIRON TRIMOLYBDENUM DODECAOXIDE", "inchikey": "YKBFMJZUZNLZPM-UHFFFAOYSA-M", "inchi": "InChI=1S/2Fe.3Mo.H2O.11O/h;;;;;1H2;;;;;;;;;;;/q2*+3;3*+6;;11*-2/p-1", "smiles": "[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Fe+3].[Fe+3].[Mo+6].[Mo+6].[Mo+6]"}, {"compound_id": 3447118, "pref_name": "ECHIMIDINE N-OXIDE", "inchikey": "KDJGEXAPDZNXSD-KCFAIRMISA-N", "inchi": "InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-,21?/m0/s1", "smiles": "C\\C=C(\\C)/C(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12"}, {"compound_id": 3438278, "pref_name": "ETHYL 2-AMINO-5,6-DIHYDRO-4-(3-NITROPHENYL)-5-OXO-4HPYRANO[3,2-C]QUINOLINE-3-CARBOXYLATE", "inchikey": "ZZORUYFIKZZGIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O6/c1-2-29-21(26)17-15(11-6-5-7-12(10-11)24(27)28)16-18(30-19(17)22)13-8-3-4-9-14(13)23-20(16)25/h3-10,15H,2,22H2,1H3,(H,23,25)", "smiles": "CCOC(=O)C1=C(N)OC2=C(C1c3cccc(c3)[N+](=O)[O-])C(=O)Nc4ccccc24"}, {"compound_id": 3207312, "pref_name": "2-ARACHIDONOYL GLYCEROL", "inchikey": "RCRCTBLIHCHWDZ-DOFZRALJSA-N", "inchi": "InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-", "smiles": "CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO"}, {"compound_id": 3241984, "pref_name": "14,14',15,15'-TETRADEHYDRO-7,7'-SPIROBI[DIBENZO[B,G][1,9,4,6]DIOXADIAZACYCLODODECINE]", "inchikey": "TVPTXQIRARTIHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H24N4O4/c1-5-13-27-23(9-1)32-21-33-24-10-2-6-14-28(24)37-18-31(17-36-27)19-38-29-15-7-3-11-25(29)34-22-35-26-12-4-8-16-30(26)39-20-31/h1-16H,17-20H2", "smiles": "C1Oc2ccccc2N=C=Nc2ccccc2OCC11COc2ccccc2N=C=Nc2ccccc2OC1"}, {"compound_id": 3197858, "pref_name": "PHENOL, 2,6-DIBROMO-4-[1-(3-BROMO-4-HYDROXYPHENYL)-1-METHYLETHYL]-", "inchikey": "WYBOEVJIVYIEJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3", "smiles": "CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3253530, "pref_name": "5,9,13-PENTADECATRIEN-2-ONE, 6,10,14-TRIMETHYL-", "inchikey": "LTUMRKDLVGQMJU-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3", "smiles": "C/C(C)=CCCC(C)=CCCC(C)=CCCC(C)=O"}, {"compound_id": 3427235, "pref_name": "(4-HYDROXYPHENETHYLAMINO)METHYLENEDIPHOSPHONIC ACID", "inchikey": "SQDIFGUZSZTPCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO7P2/c11-8-3-1-7(2-4-8)5-6-10-9(18(12,13)14)19(15,16)17/h1-4,9-11H,5-6H2,(H2,12,13,14)(H2,15,16,17)", "smiles": "Oc1ccc(CCNC(P(=O)(O)O)P(=O)(O)O)cc1"}, {"compound_id": 3440268, "pref_name": "1-(2,2-DICHLORO-1-PROPOXYETHOXY)PROPANE", "inchikey": "FGBWUHMIWIQMNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16Cl2O2/c1-3-5-11-8(7(9)10)12-6-4-2/h7-8H,3-6H2,1-2H3", "smiles": "CCCOC(OCCC)C(Cl)Cl"}, {"compound_id": 3257838, "pref_name": "1-(2-FLUOROPHENYL)PROPAN-2-AMINE", "inchikey": "GDSXNLDTQFFIEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12FN/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5,7H,6,11H2,1H3", "smiles": "CC(N)Cc1ccccc1F"}, {"compound_id": 3430126, "pref_name": "CLOTHIANIDINE", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)", "smiles": "CN\\C(=N/[N+](=O)[O-])\\NCc1cnc(Cl)s1"}, {"compound_id": 3249393, "pref_name": "1-(2,4-DICHLOROPHENYL)-5-METHYL-4,5-DIHYDRO-1H-PYRAZOLE-3,5-DICARBOXYLIC ACID", "inchikey": "XEJNEDVTJPXRSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Cl2N2O4/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-4H,5H2,1H3,(H,17,18)(H,19,20)", "smiles": "CC1(CC(=NN1c1ccc(Cl)cc1Cl)C(O)=O)C(O)=O"}, {"compound_id": 3259175, "pref_name": "4-HYDROXYTAMOXIFEN", "inchikey": "TXUZVZSFRXZGTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3", "smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1"}, {"compound_id": 3444132, "pref_name": "ETHYL 7,8,9-TRIHYDROXY-3,5-DIOXO-1,2,3,5-TETRAHYDROCYCLOPENTA[C]ISOCHROMENE-2-CARBOXYLATE", "inchikey": "HJXJFWMRDBPCQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O8/c1-2-22-14(20)7-3-5-9-6(4-8(16)11(18)12(9)19)15(21)23-13(5)10(7)17/h4,7,16,18-19H,2-3H2,1H3", "smiles": "CCOC(=O)C1CC2=C(OC(=O)c3cc(O)c(O)c(O)c23)C1=O"}, {"compound_id": 3226882, "pref_name": "METHYL 2-((2-METHOXY-2-OXOETHYL)THIO)-5-NITROBENZOATE", "inchikey": "PJPCSHBTNKBEBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO6S/c1-17-10(13)6-19-9-4-3-7(12(15)16)5-8(9)11(14)18-2/h3-5H,6H2,1-2H3", "smiles": "COC(=O)CSc1c(cc(cc1)[N+](=O)[O-])C(=O)OC"}, {"compound_id": 3252766, "pref_name": "1,2-DIMETHYLINDOLE", "inchikey": "BJMUOUXGBFNLSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3", "smiles": "Cn1c(C)cc2ccccc12"}, {"compound_id": 3231111, "pref_name": "NITROSOBENZENE", "inchikey": "NLRKCXQQSUWLCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H", "smiles": "O=Nc1ccccc1"}, {"compound_id": 3251704, "pref_name": "DIDODECYLNAPHTHALENE", "inchikey": "WEEXSGAZENELNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C34H56/c1-3-5-7-9-11-13-15-17-19-21-25-31-29-30-32-26-23-24-28-34(32)33(31)27-22-20-18-16-14-12-10-8-6-4-2/h23-24,26,28-30H,3-22,25,27H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C=CC(=C2CCCCCCCCCCCC)CCCCCCCCCCCC"}, {"compound_id": 3456554, "pref_name": "2-(4-BROMOPHENYL)TETRAHYDRO-[1,2,4]TRIAZOLO[1,2-A][1,2]DIAZEPINE-1,3(2H,5H)-DIONE", "inchikey": "DVLPKEKNQYKWJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14BrN3O2/c14-10-4-6-11(7-5-10)17-12(18)15-8-2-1-3-9-16(15)13(17)19/h4-7H,1-3,8-9H2", "smiles": "Brc1ccc(cc1)N2C(=O)N3CCCCCN3C2=O"}, {"compound_id": 3226550, "pref_name": "L-(-)-3-PHENYLLACTIC ACID", "inchikey": "VOXXWSYKYCBWHO-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1", "smiles": "C1=CC=C(C=C1)CC(C(=O)O)O"}, {"compound_id": 3243660, "pref_name": "DITIOMUSTINE", "inchikey": "XWPCYYOZOJKYKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18Cl2N6O4S2/c11-1-5-17(15-21)9(19)13-3-7-23-24-8-4-14-10(20)18(16-22)6-2-12/h1-8H2,(H,13,19)(H,14,20)", "smiles": "ClCCN(N=O)C(=O)NCCSSCCNC(=O)N(CCCl)N=O"}, {"compound_id": 3193783, "pref_name": "2,5-DIISOPROPOXY-4-MORPHOLINOANILINE", "inchikey": "IBEGKWUMGUSHCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O3/c1-11(2)20-15-10-14(18-5-7-19-8-6-18)16(9-13(15)17)21-12(3)4/h9-12H,5-8,17H2,1-4H3", "smiles": "CC(C)Oc1cc(N)c(OC(C)C)cc1N1CCOCC1"}, {"compound_id": 3457778, "pref_name": "N-(2,4-DIMETHYL-PHENYL)-4-(1H-INDOL-3-YLAZO)-BENZAMIDE", "inchikey": "IFRMFDSHDPPTNX-RQZHXJHFSA-N", "inchi": "InChI=1S/C23H20N4O/c1-15-7-12-20(16(2)13-15)25-23(28)17-8-10-18(11-9-17)26-27-22-14-24-21-6-4-3-5-19(21)22/h3-14,24H,1-2H3,(H,25,28)/b27-26-", "smiles": "Cc1ccc(NC(=O)c2ccc(cc2)N=Nc3c[nH]c4ccccc34)c(C)c1"}, {"compound_id": 3239438, "pref_name": "OXAZOLE, 2,5-DIPHENYL-", "inchikey": "CNRNYORZJGVOSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13/h1-11H", "smiles": "c1nc(oc1-c1ccccc1)-c1ccccc1"}, {"compound_id": 3430852, "pref_name": "TAGITININ A", "inchikey": "HREHFPZHVCNOMQ-XNNFIIJVSA-N", "inchi": "InChI=1S/C19H28O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14-,15-,18+,19+/m0/s1", "smiles": "CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)[C@@H](C)C[C@H]3OC(=O)C(=C)[C@H]13"}, {"compound_id": 3212043, "pref_name": "NEOPENTYL METHACRYLATE", "inchikey": "OOHZIRUJZFRULE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-7(2)8(10)11-6-9(3,4)5/h1,6H2,2-5H3", "smiles": "CC(=C)C(=O)OCC(C)(C)C"}, {"compound_id": 3209887, "pref_name": "2,4-DIT-BUTYL-6-NITRO-PHENOL", "inchikey": "GVKJWGRAPDVEMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO3/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(8-9)15(17)18/h7-8,16H,1-6H3", "smiles": "CC(C)(C)C1=CC(=C(O)C(=C1)[N+]([O-])=O)C(C)(C)C"}, {"compound_id": 3244855, "pref_name": "C10 SORBITAN DIESTER", "inchikey": "QQIKPLUKMKDJMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H48O7/c1-3-5-7-9-11-13-15-17-23(29)31-19-21(27)25-26(22(28)20-32-25)33-24(30)18-16-14-12-10-8-6-4-2/h21-22,25-28H,3-20H2,1-2H3", "smiles": "OC1C(C(C(COC(CCCCCCCCC)=O)O)OC1)OC(CCCCCCCCC)=O"}, {"compound_id": 3254675, "pref_name": "PEROXIDE, BIS(1-OXODODECYL)", "inchikey": "YIVJZNGAASQVEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC"}, {"compound_id": 3439365, "pref_name": "3-CHLORO-1-(2-METHYLPHENYL)-4H-SPIRO[AZETIDINE-2,-3'-INDOLE]-2',4(1'H)-DIONE", "inchikey": "NWSSYYHNVQTMCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O2/c1-10-6-2-5-9-13(10)20-15(21)14(18)17(20)11-7-3-4-8-12(11)19-16(17)22/h2-9,14H,1H3,(H,19,22)", "smiles": "Cc1ccccc1N2C(=O)C(Cl)C23C(=O)Nc4ccccc34"}, {"compound_id": 2123590, "pref_name": "DAPSONE", "inchikey": "MQJKPEGWNLWLTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2", "smiles": "Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1"}, {"compound_id": 3245149, "pref_name": "BROMOXANIDE", "inchikey": "WRPRKPMHLLGGIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18BrF3N2O4/c1-9-14(25(28)29)8-12(18(2,3)4)16(26)15(9)17(27)24-13-6-5-10(20)7-11(13)19(21,22)23/h5-8,26H,1-4H3,(H,24,27)", "smiles": "Cc1c(c(O)c(cc1[N+]([O-])=O)C(C)(C)C)C(=O)Nc2ccc(Br)cc2C(F)(F)F"}, {"compound_id": 3210821, "pref_name": "2-METHYL-5-(1-METHYLVINYL)-2-CYCLOHEXEN-1-YL BUTYRATE", "inchikey": "NFYWZJFDZXGDJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-5-6-14(15)16-13-9-12(10(2)3)8-7-11(13)4/h7,12-13H,2,5-6,8-9H2,1,3-4H3", "smiles": "O=C(OC1C(=CCC(C(=C)C)C1)C)CCC"}, {"compound_id": 3235570, "pref_name": "2,5-DIETHYLPYRIDINE", "inchikey": "IXFAHCCRDSSCPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-3-8-5-6-9(4-2)10-7-8/h5-7H,3-4H2,1-2H3", "smiles": "CCc1cnc(CC)cc1"}, {"compound_id": 3451087, "pref_name": "4-(4-TERT-BUTYLPHENOXY)-N-(3,4-DIMETHOXYBENZYL)BENZAMIDE", "inchikey": "KGLXEKGIOSGJBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29NO4/c1-26(2,3)20-9-13-22(14-10-20)31-21-11-7-19(8-12-21)25(28)27-17-18-6-15-23(29-4)24(16-18)30-5/h6-16H,17H2,1-5H3,(H,27,28)", "smiles": "COc1ccc(CNC(=O)c2ccc(Oc3ccc(cc3)C(C)(C)C)cc2)cc1OC"}, {"compound_id": 3209156, "pref_name": "4-DIMETHYLAMINO-O-TOLUALDEHYDE", "inchikey": "XZWMCPUAUNHGPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-8-6-10(11(2)3)5-4-9(8)7-12/h4-7H,1-3H3", "smiles": "CN(C)c1cc(C)c(C=O)cc1"}, {"compound_id": 3454472, "pref_name": "(E)-METHYL 2-(2-((4-ETHYL-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "RYPVUQICRYBDBP-XSFVSMFZSA-N", "inchi": "InChI=1S/C23H22O6/c1-4-15-11-22(24)29-21-12-17(9-10-19(15)21)28-13-16-7-5-6-8-18(16)20(14-26-2)23(25)27-3/h5-12,14H,4,13H2,1-3H3/b20-14+", "smiles": "CCC1=CC(=O)Oc2cc(OCc3ccccc3\\C(=C/OC)\\C(=O)OC)ccc12"}, {"compound_id": 3200384, "pref_name": "PENTHIOPYRAD METABOLITE PCA", "inchikey": "FZNKJQNEJGXCJH-UHFFFAOYSA-N", "smiles": "CN1C=C(C(=N1)C(F)(F)F)C(=O)O"}, {"compound_id": 3232926, "pref_name": "ISODRIN", "inchikey": "QBYJBZPUGVGKQQ-SEIHLVFNSA-N", "inchi": "InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10-,11+", "smiles": "ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]4C[C@H](C=C4)[C@H]3[C@@]1(Cl)C2(Cl)Cl"}, {"compound_id": 3437887, "pref_name": "4-[((Z)-2,4-DIOXO-5-((PYRIDINE-2-YL)METHYLENE)THIAZOLIDIN-3YL)METHYL]BENZOIC ACID", "inchikey": "CWHQCUACMHVKMH-ZROIWOOFSA-N", "inchi": "InChI=1S/C17H12N2O4S/c20-15-14(9-13-3-1-2-8-18-13)24-17(23)19(15)10-11-4-6-12(7-5-11)16(21)22/h1-9H,10H2,(H,21,22)/b14-9-", "smiles": "OC(=O)c1ccc(CN2C(=O)S\\C(=C/c3ccccn3)\\C2=O)cc1"}, {"compound_id": 3444948, "pref_name": "(E)-1-(5-CHLORO-2-HYDROXYPHENYL)-3-(2,4-DICHLOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "BKAQLPYRQWWKRT-GORDUTHDSA-N", "inchi": "InChI=1S/C15H9Cl3O2/c16-10-4-6-15(20)12(7-10)14(19)5-2-9-1-3-11(17)8-13(9)18/h1-8,20H/b5-2+", "smiles": "Oc1ccc(Cl)cc1C(=O)\\C=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3201063, "pref_name": "2-(N-ETHYL-M-TOLUIDINO)ETHANOL", "inchikey": "KRNUKKZDGDAWBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-3-12(7-8-13)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3", "smiles": "CCN(CCO)c1cc(C)ccc1"}, {"compound_id": 3427183, "pref_name": "5-{3-CHLORO-4-[3-(4-PHENOXY-2-PROPYL-PHENOXY)-PROPOXY]-PHENYL}-THIAZOLIDINE-2,4-DIONE ", "inchikey": "JGKOULRFFRAIPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26ClNO5S/c1-2-7-18-16-21(34-20-8-4-3-5-9-20)11-13-23(18)32-14-6-15-33-24-12-10-19(17-22(24)28)25-26(30)29-27(31)35-25/h3-5,8-13,16-17,25H,2,6-7,14-15H2,1H3,(H,29,30,31)", "smiles": "CCCc1cc(Oc2ccccc2)ccc1OCCCOc3ccc(cc3Cl)C4SC(=O)NC4=O"}, {"compound_id": 3228171, "pref_name": "CHOLEST-5-ENE-3-\u00df-YL CHLOROACETATE", "inchikey": "XUXXPLDKUZSGKH-OHPSOFBHSA-N", "inchi": "InChI=1/C29H47ClO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-27(31)18-30)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCl"}, {"compound_id": 3216444, "pref_name": "CYCLOHEXANEACETIC ACID", "inchikey": "LJOODBDWMQKMFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)", "smiles": "OC(=O)CC1CCCCC1"}, {"compound_id": 3231272, "pref_name": "2-ACETAMIDO-2-DEOXY-D-GLUCONO-1,5-LACTONE", "inchikey": "NELQYZRSPDCGRQ-DBRKOABJSA-N", "inchi": "InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-/m1/s1", "smiles": "CC(=O)N[C@H]1C(=O)O[C@H](CO)[C@@H](O)[C@@H]1O"}, {"compound_id": 3210741, "pref_name": "ZIERIN", "inchikey": "KCVXNPDAHDGXFD-YOVYLDAJSA-N", "inchi": "InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1", "smiles": "OC[C@H]1O[C@@H](O[C@H](C#N)C2=CC(O)=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3451151, "pref_name": "1-[3-METHYL-2-(2-CHLOROPHENYLDIAZENYL)-2H-AZIREN-2-YL]ETHANONE", "inchikey": "NLTLJRJMBXVWHA-CCEZHUSRSA-N", "inchi": "InChI=1S/C11H10ClN3O/c1-7-11(13-7,8(2)16)15-14-10-6-4-3-5-9(10)12/h3-6H,1-2H3/b15-14+", "smiles": "CC(=O)C1(N=Nc2ccccc2Cl)N=C1C"}, {"compound_id": 3260849, "pref_name": "A-(4-CHLOROPHENYL)-A-[2-(DIMETHYLAMINO)ETHYL]PYRIDINE-2-ACETONITRILE", "inchikey": "XWFSLFHFPQWKNV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18ClN3/c1-21(2)12-10-17(13-19,16-5-3-4-11-20-16)14-6-8-15(18)9-7-14/h3-9,11H,10,12H2,1-2H3", "smiles": "N#CC(C1=NC=CC=C1)(C2=CC=C(Cl)C=C2)CCN(C)C"}, {"compound_id": 3250081, "pref_name": "3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-HENICOSAFLUORODODECYL (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-PENTACOSAFLUOROTETRADECYL) HYDROGEN PHOSPHATE", "inchikey": "XUXUDURMFGXHCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H9F46O4P/c27-5(28,7(31,32)9(35,36)11(39,40)13(43,44)15(47,48)16(49,50)18(53,54)20(57,58)22(61,62)24(65,66)26(70,71)72)1-3-75-77(73,74)76-4-2-6(29,30)8(33,34)10(37,38)12(41,42)14(45,46)17(51,52)19(55,56)21(59,60)23(63,64)25(67,68)69/h1-4H2,(H,73,74)", "smiles": "FC(C(F)(F)C(F)(C(F)(F)C(F)(F)F)F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)CCOP(O)(OCCC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)F)F)=O)F)F)F)F)F"}, {"compound_id": 3198589, "pref_name": "(9Z)-9-OCTADECENOYL CHLORIDE", "inchikey": "MLQBTMWHIOYKKC-KTKRTIGZSA-N", "inchi": "InChI=1S/C18H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCC(Cl)=O"}, {"compound_id": 3210611, "pref_name": "3-BUTYLTHIOPHENE", "inchikey": "KPOCSQCZXMATFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12S/c1-2-3-4-8-5-6-9-7-8/h5-7H,2-4H2,1H3", "smiles": "CCCCc1cscc1"}, {"compound_id": 3248218, "pref_name": "DIGININ", "inchikey": "WOLJVUSLKTUJMB-IRXHHZSPSA-N", "inchi": "InChI=1/C28H40O7/c1-13-18-11-19(29)22-17-7-6-15-10-16(35-21-12-20(32-5)24(30)14(2)33-21)8-9-27(15,3)23(17)25(31)26(34-13)28(18,22)4/h6,13-14,16-18,20-24,26,30H,7-12H2,1-5H3", "smiles": "O=C1CC2C(OC3C(=O)C4C(CC=C5CC(OC6OC(C)C(O)C(OC)C6)CCC54C)C1C32C)C"}, {"compound_id": 3259995, "pref_name": "3-CHLORO-4-FLUOROANILINE", "inchikey": "YSEMCVGMNUUNRK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2", "smiles": "FC1=CC=C(N)C=C1Cl"}, {"compound_id": 3201404, "pref_name": "BENZENE, 1-METHYL-4-(1-METHYLETHYL)-2-NITRO-", "inchikey": "DRKFWQDBPGTSOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-7H,1-3H3", "smiles": "CC(C)c1cc(c(C)cc1)[N+](=O)[O-]"}, {"compound_id": 3261655, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(8-HYDROXYBENZO[A]PYREN-7-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "QOTFDLQHFBVWMK-QKBZUBFZSA-N", "inchi": "InChI=1S/C26H20O8/c27-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)23(17)33-26-22(30)20(28)21(29)24(34-26)25(31)32/h1-10,20-22,24,26-30H,(H,31,32)/t20-,21-,22+,24-,26?/m0/s1", "smiles": "c1cc2ccc3cc4c(ccc(c4OC4[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O4)O)O)O)O)c4ccc(c1)c2c34"}, {"compound_id": 3242873, "pref_name": "BENZENESULFONIC ACID, 4-(ACETYLAMINO)-2-AMINO-", "inchikey": "FOINSAWEWXUXPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O4S/c1-5(11)10-6-2-3-8(7(9)4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)", "smiles": "CC(=O)Nc1cc(N)c(cc1)S(=O)(=O)O"}, {"compound_id": 3202327, "pref_name": "2-PROPIONYLPYRROLE", "inchikey": "AEJPPSRYXGEVDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3", "smiles": "CCC(=O)c1ccc[nH]1"}, {"compound_id": 2128573, "pref_name": "TULOBUTEROL", "inchikey": "YREYLAVBNPACJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3", "smiles": "CC(C)(C)NCC(O)c1ccccc1Cl"}, {"compound_id": 3456990, "pref_name": "O,O'-DIMETHYL ALPHA-(2,3-DIMETHYLPHENOXYACETOXY)-ALPHA-(THIEN-2-YL)-METHYLPHOSPHONATE", "inchikey": "HMLCGPTZUSLCRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21O6PS/c1-12-7-5-8-14(13(12)2)22-11-16(18)23-17(15-9-6-10-25-15)24(19,20-3)21-4/h5-10,17H,11H2,1-4H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(C)c1C)c2cccs2"}, {"compound_id": 3232859, "pref_name": "N~2~,N~2~,N~4~,N~4~-TETRABUTYL-6-CHLORO-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "VVISQEKWYPFFLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36ClN5/c1-5-9-13-24(14-10-6-2)18-21-17(20)22-19(23-18)25(15-11-7-3)16-12-8-4/h5-16H2,1-4H3", "smiles": "CCCCN(CCCC)c1nc(Cl)nc(n1)N(CCCC)CCCC"}, {"compound_id": 3215772, "pref_name": "2-PENTYLCYCLOPENTANONE", "inchikey": "VNWOJVJCRAHBJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-2-3-4-6-9-7-5-8-10(9)11/h9H,2-8H2,1H3", "smiles": "CCCCCC1CCCC1=O"}, {"compound_id": 3246382, "pref_name": "1,3,8-TRICHLORODIBENZOFURAN", "inchikey": "PHFSTDOPTZHECA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-1-2-10-8(3-6)12-9(15)4-7(14)5-11(12)16-10/h1-5H", "smiles": "ClC1=CC=C2OC3=CC(Cl)=CC(Cl)=C3C2=C1;Clc1ccc2oc3cc(Cl)cc(Cl)c3c2c1"}, {"compound_id": 3207161, "pref_name": "BUTANOIC ACID, 3-METHYL-, 3-PHENYL-2-PROPENYL ESTER", "inchikey": "FOCMOGKCPPTERB-RMKNXTFCSA-N", "inchi": "InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+", "smiles": "CC(C)CC(=O)OCC=Cc1ccccc1"}, {"compound_id": 3208714, "pref_name": "HEXYL HEPTANOATE", "inchikey": "IFOGOHVJHKKYCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCOC(=O)CCCCCC"}, {"compound_id": 3241423, "pref_name": "ETHYLTRIS(2-HYDROXYETHYL)AMMONIUM ETHYL SULPHATE", "inchikey": "PNFMXLLFVHQXKA-UHFFFAOYSA-M", "inchi": "InChI=1/C8H20NO3.C2H6O4S/c1-2-9(3-6-10,4-7-11)5-8-12;1-2-6-7(3,4)5/h10-12H,2-8H2,1H3;2H2,1H3,(H,3,4,5)/q+1;/p-1", "smiles": "O=S(=O)([O-])OCC.OCC[N+](CC)(CCO)CCO"}, {"compound_id": 3222525, "pref_name": "OCT-4-ENE-1,8-DIAL", "inchikey": "IPKANKUZIOETCW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O2/c9-7-5-3-1-2-4-6-8-10/h1-2,7-8H,3-6H2", "smiles": "O=CCCC=CCCC=O"}, {"compound_id": 3434639, "pref_name": "(4Z)-LACHNOPHYLLUM LACTONE", "inchikey": "PHUPYFCPQIPDNQ-TWGQIWQCSA-N", "inchi": "InChI=1S/C10H10O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h6-8H,2-3H2,1H3/b9-6-", "smiles": "CCCC#C\\C=C\\1/OC(=O)C=C1"}, {"compound_id": 3257496, "pref_name": "N-DEISOPROPYL-FLUVASTATIN", "inchikey": "POFAWBXODXSMNI-IGXNXKSNSA-N", "inchi": "InChI=1S/C21H20FNO4/c22-14-7-5-13(6-8-14)21-17-3-1-2-4-18(17)23-19(21)10-9-15(24)11-16(25)12-20(26)27/h1-10,15-16,23-25H,11-12H2,(H,26,27)/b10-9+/t15-,16-/m0/s1", "smiles": "c1ccc2c(c1)c(c1ccc(cc1)F)c(/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)[nH]2"}, {"compound_id": 3432484, "pref_name": "D-SACCHARIC ACID 1,4-LACTONE", "inchikey": "XECPAIJNBXCOBO-MMPJQOAZSA-N", "inchi": "InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1", "smiles": "O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C(=O)O"}, {"compound_id": 3252854, "pref_name": "4-((4-AMINOPHENYL)METHYL)-2-ISOPROPYLANILINE", "inchikey": "DOHNBPOFDTUUKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-11(2)15-10-13(5-8-16(15)18)9-12-3-6-14(17)7-4-12/h3-8,10-11H,9,17-18H2,1-2H3", "smiles": "CC(C)c1c(N)ccc(Cc2ccc(N)cc2)c1"}, {"compound_id": 3205404, "pref_name": "1-(2-HYDROXY-3,5-DIIODOPHENYL)ETHAN-1-ONE", "inchikey": "WFFXKQMPZIZNOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6I2O2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H3", "smiles": "CC(=O)c1cc(I)cc(I)c1O"}, {"compound_id": 3453503, "pref_name": "N-(2,4-DIFLUOROPHENYL)-2-(5-FLUORO-2-OXO-1,2-DIHYDRO-3HINDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "IVLGOZNNPVQIBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F3N4OS/c16-7-1-3-11-9(5-7)13(14(23)19-11)21-22-15(24)20-12-4-2-8(17)6-10(12)18/h1-6H,(H,19,21,23)(H2,20,22,24)", "smiles": "Fc1ccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccc(F)cc23)c(F)c1"}, {"compound_id": 3236257, "pref_name": "TRANS-CYCLOPENTANE-1,2-DIOL", "inchikey": "VCVOSERVUCJNPR-WHFBIAKZSA-N", "inchi": "InChI=1/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2", "smiles": "OC1CCCC1O"}, {"compound_id": 3198628, "pref_name": "DRF_4367", "inchikey": "MVZNVBXATDCMMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16F3N3O4S/c1-28-14-5-2-11(3-6-14)15-9-17(18(19,20)21)23-24(15)13-4-7-16(29(22,26)27)12(8-13)10-25/h2-9,25H,10H2,1H3,(H2,22,26,27)", "smiles": "COc1ccc(cc1)c1cc(C(F)(F)F)nn1c1ccc(c(c1)CO)S(=O)(=O)N"}, {"compound_id": 3248888, "pref_name": "ZINC ACETATE, DIHYDRATE", "inchikey": "BEAZKUGSCHFXIQ-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.2H2O.Zn/c2*1-2(3)4;;;/h2*1H3,(H,3,4);2*1H2;/q;;;;+2/p-2", "smiles": "O.O.[Zn++].CC([O-])=O.CC([O-])=O"}, {"compound_id": 3195634, "pref_name": "DISODIUM 8-[[4'-[(4-ETHOXYPHENYL)AZO][1,1'-BIPHENYL]-4-YL]AZO]-7-HYDROXYNAPHTHALENE-1,3-DISULPHONATE", "inchikey": "PHOZXQMVPWPNAP-UHFFFAOYSA-L", "inchi": "InChI=1/C30H24N4O8S2.2Na/c1-2-42-25-14-12-24(13-15-25)32-31-22-8-3-19(4-9-22)20-5-10-23(11-6-20)33-34-30-27(35)16-7-21-17-26(43(36,37)38)18-28(29(21)30)44(39,40)41;;/h3-18,35H,2H2,1H3,(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(O)C(N=NC3=CC=C(C=C3)C=4C=CC(N=NC5=CC=C(OCC)C=C5)=CC4)=C2C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3194044, "pref_name": "P-METHYLBENZIL", "inchikey": "QKFICTUTRIMBEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10H,1H3", "smiles": "Cc1ccc(cc1)C(=O)C(=O)c1ccccc1"}, {"compound_id": 3193752, "pref_name": "METHYL (4-((1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRYL)OXY)PHENOXY)ACETATE", "inchikey": "ZESKQYXABHALKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17NO7/c1-29-18(26)11-30-12-6-8-13(9-7-12)31-17-10-16(25)19-20(21(17)24)23(28)15-5-3-2-4-14(15)22(19)27/h2-10,25H,11,24H2,1H3", "smiles": "COC(=O)COc1ccc(Oc2cc(O)c3C(=O)c4c(cccc4)C(=O)c3c2N)cc1"}, {"compound_id": 3438639, "pref_name": "3-(2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-2-OXOETHYL)BENZO[D][1,2,3]TRIAZIN-4(3H)-ONE", "inchikey": "VFTPZDCUYUFPHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N5O2/c1-9-7-10(2)19(16-9)13(20)8-18-14(21)11-5-3-4-6-12(11)15-17-18/h3-7H,8H2,1-2H3", "smiles": "Cc1cc(C)n(n1)C(=O)CN2N=Nc3ccccc3C2=O"}, {"compound_id": 3247596, "pref_name": "4 , 4'-ETHYLENE DIPHENOL", "inchikey": "URFNSYWAGGETFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,15-16H,1-2H2", "smiles": "Oc1ccc(CCc2ccc(O)cc2)cc1"}, {"compound_id": 3195276, "pref_name": "1,1,3,3-TETRAMETHYLCYCLOPENTANE", "inchikey": "YWYCGTZNHWYQBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18/c1-8(2)5-6-9(3,4)7-8/h5-7H2,1-4H3", "smiles": "CC1(C)CCC(C)(C)C1"}, {"compound_id": 3429136, "pref_name": "3-(1H-INDOL-3-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE ", "inchikey": "WEKZVKNLORTLQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O2/c22-17-15(13-10-19-14-9-5-4-8-12(13)14)16(18(23)21-17)20-11-6-2-1-3-7-11/h1-10,19H,(H2,20,21,22,23)", "smiles": "O=C1NC(=O)C(=C1Nc2ccccc2)c3c[nH]c4ccccc34"}, {"compound_id": 3446533, "pref_name": "ETHYLENE GLYCOL DIHEXANOATE", "inchikey": "XIEWGQFCESQNBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c1-3-5-7-9-13(15)17-11-12-18-14(16)10-8-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCCC(=O)OCCOC(=O)CCCCC"}, {"compound_id": 3257568, "pref_name": "1,3-BENZENEDICARBOXYLIC ACID, 5-NITRO-, 1-METHYL ESTER", "inchikey": "ZCRNIIJXDRYWDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)", "smiles": "COC(=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O"}, {"compound_id": 3259758, "pref_name": "DISULFIDES, BIS(.GAMMA.-.OMEGA.-PERFLUORO-C6-20-ALKYL)", "inchikey": "CIZUOSOWGOENRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14F12S2/c1-7(13,14)11(21,22)9(17,18)3-5-25-26-6-4-10(19,20)12(23,24)8(2,15)16/h3-6H2,1-2H3", "smiles": "CC(F)(F)C(F)(F)C(F)(F)CCSSCCC(F)(F)C(F)(F)C(C)(F)F"}, {"compound_id": 3254415, "pref_name": "4-ANISONITRILE", "inchikey": "XDJAAZYHCCRJOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3", "smiles": "COc1ccc(cc1)C#N"}, {"compound_id": 3215109, "pref_name": "3,5-DI-TERT-BUTYL-4-HYDROXYHYDOCINNAMIC ACID", "inchikey": "WPMYUUITDBHVQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)", "smiles": "CC(C)(C)c1cc(CCC(=O)[O-])cc(c1O)C(C)(C)C"}, {"compound_id": 3209210, "pref_name": "HEXANOPHENONE", "inchikey": "MAHPVQDVMLWUAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3", "smiles": "CCCCCC(=O)c1ccccc1"}, {"compound_id": 3223430, "pref_name": "NONADIEN-1-OL", "inchikey": "SFXXJAXRQPQJJB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-2-3-4-5-6-7-8-9-10/h6-10H,2-5H2,1H3", "smiles": "OC=CC=CCCCCC"}, {"compound_id": 3459275, "pref_name": "4-(1-ALLYL-6-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-AMINO-5,10-DIOXO-5,10-DIHYDRO-4H-BENZO[G]CHROMENE-3-CARBONITRILE", "inchikey": "NVVROCXLWBUVKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19N3O4/c1-3-10-30-20-9-8-14(2)11-15(20)12-18(27(30)33)21-19(13-28)26(29)34-25-22(21)23(31)16-6-4-5-7-17(16)24(25)32/h3-9,11-12,21H,1,10,29H2,2H3", "smiles": "Cc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C(=C(N)OC4=C3C(=O)c5ccccc5C4=O)C#N"}, {"compound_id": 3441459, "pref_name": "(S)-DIETHYL 2-(3-((6-CHLOROPYRIDIN-3-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)SUCCINATE", "inchikey": "VIYHSRLWFKDTBV-ZDUSSCGKSA-N", "inchi": "InChI=1S/C17H23ClN6O6/c1-3-29-15(25)7-13(16(26)30-4-2)23-10-20-17(21-24(27)28)22(11-23)9-12-5-6-14(18)19-8-12/h5-6,8,13H,3-4,7,9-11H2,1-2H3,(H,20,21)/t13-/m0/s1", "smiles": "CCOC(=O)C[C@H](N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1)C(=O)OCC"}, {"compound_id": 3438776, "pref_name": "ETHYL METHYL 2,6-DIMETHYL-4-[4-(2-OXO-2-PIPERIDIN-1-YLETHOXY)-PHENYL]-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "PNEKSUMNKDIYOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N2O6/c1-5-32-25(30)22-17(3)26-16(2)21(24(29)31-4)23(22)18-9-11-19(12-10-18)33-15-20(28)27-13-7-6-8-14-27/h9-12,23,26H,5-8,13-15H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCCCC3)cc2)C(=O)OC)C"}, {"compound_id": 3204266, "pref_name": "ETHYL 2,3-DIHYDRO-5-METHYL-EPSILON-2-DIOXO-1H-IMIDAZOLE-4-HEXANOATE", "inchikey": "QKLTUZKTQSIWKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O4/c1-3-18-10(16)7-5-4-6-9(15)11-8(2)13-12(17)14-11/h3-7H2,1-2H3,(H2,13,14,17)", "smiles": "CCOC(=O)CCCCC(=O)c1c(C)[nH]c(=O)[nH]1"}, {"compound_id": 3219614, "pref_name": "N,N'-DICYCLOHEXYLTHIOUREA", "inchikey": "KAJICSGLHKRDLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)", "smiles": "S=C(NC1CCCCC1)NC1CCCCC1"}, {"compound_id": 3212342, "pref_name": "NONYL HYDROGEN SULFATE", "inchikey": "KETHQOOVMIVLCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O4S/c1-2-3-4-5-6-7-8-9-13-14(10,11)12/h2-9H2,1H3,(H,10,11,12)", "smiles": "CCCCCCCCCOS(O)(=O)=O"}, {"compound_id": 3213261, "pref_name": "1-(2-HYDROXY-2-PHENYLETHYL)PYRROLIDINE-2,5-DIONE", "inchikey": "HSSJOOBLHQOTFM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13NO3/c14-10(9-4-2-1-3-5-9)8-13-11(15)6-7-12(13)16/h1-5,10,14H,6-8H2", "smiles": "O=C1N(C(=O)CC1)CC(O)C=2C=CC=CC2"}, {"compound_id": 3193994, "pref_name": "7,8-DIOXABICYCLO[3.2.1]OCTAN-6-ONE", "inchikey": "FDTQYEHORIQWRC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O3/c7-6-4-2-1-3-5(8-4)9-6/h4-5H,1-3H2", "smiles": "O=C1OC2OC1CCC2"}, {"compound_id": 3445992, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID(3-CHLORO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "UMBGVQNVZMXORM-CIAFOILYSA-N", "inchi": "InChI=1S/C19H15ClN2O2/c20-16-8-3-5-14(11-16)12-21-22-19(23)13-24-18-10-4-7-15-6-1-2-9-17(15)18/h1-12H,13H2,(H,22,23)/b21-12+", "smiles": "Clc1cccc(\\C=N\\NC(=O)COc2cccc3ccccc23)c1"}, {"compound_id": 3441166, "pref_name": "6-BROMO-2-(PYRIDIN-2-YL)CHROMAN-4-ONE", "inchikey": "QFZZQUZYNXDRTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrNO2/c15-9-4-5-13-10(7-9)12(17)8-14(18-13)11-3-1-2-6-16-11/h1-7,14H,8H2", "smiles": "Brc1ccc2OC(CC(=O)c2c1)c3ccccn3"}, {"compound_id": 3236411, "pref_name": "DEHYDROHISTIDYL-TRYPTOPHANYL-DIKETOPIPERAZINE", "inchikey": "ITXQTTPWGBFRNK-GIDUJCDVSA-N", "inchi": "InChI=1S/C17H15N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,6-9,14,19H,5H2,(H,18,20)(H,21,24)(H,22,23)/b15-6+", "smiles": "C1=CC=C2C(=C1)C(=CN2)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3"}, {"compound_id": 3238248, "pref_name": "N-(4,4'-DINITRO(1,1'-BIPHENYL)-2-YL)BENZAMIDE", "inchikey": "SXHSXUJZDOVNJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13N3O5/c23-19(14-4-2-1-3-5-14)20-18-12-16(22(26)27)10-11-17(18)13-6-8-15(9-7-13)21(24)25/h1-12H,(H,20,23)", "smiles": "[O-][N+](=O)c1ccc(cc1)c1c(NC(=O)c2ccccc2)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3439975, "pref_name": "4-(4-(ISOPROPYLAMINO)-6-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE", "inchikey": "VUIBHODKDWYDDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N7O2/c1-14(2)25-21-27-22(26-16-10-8-15(13-24)9-11-16)29-23(28-21)32-19-12-20(31)30(3)18-7-5-4-6-17(18)19/h4-12,14H,1-3H3,(H2,25,26,27,28,29)", "smiles": "CC(C)Nc1nc(Nc2ccc(cc2)C#N)nc(OC3=CC(=O)N(C)c4ccccc34)n1"}, {"compound_id": 3440395, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(2-CHLOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "JOTOPDAQRLKHPV-POKWAZPYSA-N", "inchi": "InChI=1S/C27H23ClO5/c1-31-18-24(27(30)32-2)23-9-5-3-8-21(23)17-33-22-14-11-20(12-15-22)26(29)16-13-19-7-4-6-10-25(19)28/h3-16,18H,17H2,1-2H3/b16-13+,24-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3ccccc3Cl"}, {"compound_id": 3245316, "pref_name": "BUTANE, 1-(METHYLTHIO)-", "inchikey": "WCXXISMIJBRDQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3", "smiles": "CCCCSC"}, {"compound_id": 3261285, "pref_name": "2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE", "inchikey": "YIKYNHJUKRTCJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3", "smiles": "CCC1=C(O)C(=O)C=CO1"}, {"compound_id": 3457787, "pref_name": "2-AMINO-5-(2-BENZYL-4-OXOQUINAZOLIN-3(4H)-YL)-5-OXOPENTANOIC ACID", "inchikey": "JOCQLXLQEWLMJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O4/c21-15(20(26)27)10-11-18(24)23-17(12-13-6-2-1-3-7-13)22-16-9-5-4-8-14(16)19(23)25/h1-9,15H,10-12,21H2,(H,26,27)", "smiles": "NC(CCC(=O)N1C(=Nc2ccccc2C1=O)Cc3ccccc3)C(=O)O"}, {"compound_id": 3254795, "pref_name": "7,7'-[(4,6-DIHYDROXY-1,3-PHENYLENE)BIS(AZO)]BISNAPHTHALENE-1,3-DISULPHONIC ACID", "inchikey": "WABMIPLTDIMLQX-UHFFFAOYSA-N", "inchi": "InChI=1/C26H18N4O14S4/c31-23-12-24(32)22(30-28-16-4-2-14-6-18(46(36,37)38)10-26(20(14)8-16)48(42,43)44)11-21(23)29-27-15-3-1-13-5-17(45(33,34)35)9-25(19(13)7-15)47(39,40)41/h1-12,31-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)", "smiles": "O=S(=O)(O)C1=CC2=CC=C(N=NC=3C=C(N=NC4=CC=C5C=C(C=C(C5=C4)S(=O)(=O)O)S(=O)(=O)O)C(O)=CC3O)C=C2C(=C1)S(=O)(=O)O"}, {"compound_id": 3243213, "pref_name": "2-HYDROXY-3,5-DIIODOBENZOYL CHLORIDE", "inchikey": "ODXPJUJPWFDXOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3ClI2O2/c8-7(12)4-1-3(9)2-5(10)6(4)11/h1-2,11H", "smiles": "Oc1c(cc(I)cc1I)C(=O)Cl"}, {"compound_id": 3202766, "pref_name": "OCT-7-EN-1-OL", "inchikey": "WXPWPYISTQCNDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h2,9H,1,3-8H2", "smiles": "OCCCCCCC=C"}, {"compound_id": 3438574, "pref_name": "4-FLUORO-N'-(4-HYDROXYBENZYLIDENE)BENZOHYDRAZIDE", "inchikey": "ZGEIOGOWYVXUQV-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H11FN2O2/c15-12-5-3-11(4-6-12)14(19)17-16-9-10-1-7-13(18)8-2-10/h1-9,18H,(H,17,19)/b16-9+", "smiles": "Oc1ccc(\\C=N\\NC(=O)c2ccc(F)cc2)cc1"}, {"compound_id": 3228154, "pref_name": "\u00df-METHYLENEBICYCLO[2.2.1]HEPTANE-2-PROPIONONITRILE", "inchikey": "OAOBTFQDDZCFJD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15N/c1-8(4-5-12)11-7-9-2-3-10(11)6-9/h9-11H,1-4,6-7H2", "smiles": "N#CCC(=C)C1CC2CCC1C2"}, {"compound_id": 3216721, "pref_name": "3,5-DI-TERT-BUTYL-4-HYDROXYBENZYL PROPIONATE", "inchikey": "IHHBZEDPSGRLEW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28O3/c1-8-15(19)21-11-12-9-13(17(2,3)4)16(20)14(10-12)18(5,6)7/h9-10,20H,8,11H2,1-7H3", "smiles": "O=C(OCC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C)CC"}, {"compound_id": 3217453, "pref_name": "3,5-DICARBETHOXY-2,6-DIMETHYL-4-ETHYL-1,4-DIHYDROPYRIDINE", "inchikey": "PIHXXQOZBCWXOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO4/c1-6-11-12(14(17)19-7-2)9(4)16-10(5)13(11)15(18)20-8-3/h11,16H,6-8H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1CC)C(=O)OCC)C"}, {"compound_id": 3253480, "pref_name": "TITANIUM, ETHOXYBIS(2,4-PENTANEDIONATO-O,O')(2-PROPANOLATO)-", "inchikey": "FBCVAHPAWNFECC-UHFFFAOYSA-N", "inchi": "InChI=1S/2C5H7O2.C3H7O.C2H5O.Ti/c2*1-4(6)3-5(2)7;1-3(2)4;1-2-3;/h2*3H,1-2H3;3H,1-2H3;2H2,1H3;/q4*-1;+4", "smiles": "[H][C-]1C(C)=[O][Ti+4]2([O-]CC)([O-]C(C)C)([O]=C1C)[O]=C(C)[C-]([H])C(C)=[O]2"}, {"compound_id": 3453511, "pref_name": "(2R,3S,4R,5S)-3,4-DIHYDROXY-2-HYDROXYMETHYL-1-OXA-7-AZASPIRO[4.4]NONANE-6,8-DIONE", "inchikey": "XFOYRZDSXRMGHT-OVBCRYSKSA-N", "inchi": "InChI=1S/C8H11NO6/c10-2-3-5(12)6(13)8(15-3)1-4(11)9-7(8)14/h3,5-6,10,12-13H,1-2H2,(H,9,11,14)/t3-,5-,6-,8+/m1/s1", "smiles": "OC[C@H]1O[C@@]2(CC(=O)NC2=O)[C@H](O)[C@@H]1O"}, {"compound_id": 3252842, "pref_name": "PHENOXAZONE", "inchikey": "UOMHBFAJZRZNQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7NO2/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10/h1-7H", "smiles": "C1=CC=C2C(=C1)N=C3C=CC(=O)C=C3O2"}, {"compound_id": 3195938, "pref_name": "2-[2-(ACETYLOXY)PROPOXY]PROPYL ACETATE", "inchikey": "FLPPEMNGWYFRSK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O5/c1-7(5-14-9(3)11)13-6-8(2)15-10(4)12/h7-8H,5-6H2,1-4H3", "smiles": "O=C(OCC(OCC(OC(=O)C)C)C)C"}, {"compound_id": 3455062, "pref_name": "BENZOIC ACID(1S,2S,4S,5S,6R,7R,8R,9R,12R)-5,8,12-TRIACETOXY-4-ACETYL2,6-DIHYDROXY-2,10,10-TRIMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-7-YL ESTER", "inchikey": "PRRRTCUMSXWRBE-WNPNBALPSA-N", "inchi": "InChI=1S/C29H36O12/c1-14(30)19-13-27(7,35)29-23(39-17(4)33)20(26(5,6)41-29)21(37-15(2)31)24(28(29,36)22(19)38-16(3)32)40-25(34)18-11-9-8-10-12-18/h8-12,19-24,35-36H,13H2,1-7H3/t19-,20-,21-,22+,23-,24-,27+,28-,29+/m1/s1", "smiles": "CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]3(O)[C@@H](OC(=O)C)[C@H](C[C@](C)(O)[C@]34OC(C)(C)[C@H]1[C@H]4OC(=O)C)C(=O)C"}, {"compound_id": 2128303, "pref_name": "SUMANIROLE", "inchikey": "RKZSNTNMEFVBDT-MRVPVSSYSA-N", "inchi": "InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1", "smiles": "CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1"}, {"compound_id": 3447670, "pref_name": "3-(4-CHLOROPHENYL)-5-(OCTAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "IMINWGQZESCQFI-NTCAYCPXSA-N", "inchi": "InChI=1S/C17H20ClNO3/c1-3-4-5-6-7-12(2)15-16(20)19(17(21)22-15)14-10-8-13(18)9-11-14/h8-11H,3-7H2,1-2H3/b15-12+", "smiles": "CCCCCC\\C(=C/1\\OC(=O)N(C1=O)c2ccc(Cl)cc2)\\C"}, {"compound_id": 3447757, "pref_name": "N-(1,2,4-DITHIAZOL-3-YL-5-THIONE)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "MOEARQVXBPYRIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O2S4/c12-4-1-2-5(6(13)3-4)7(14)10-8-11-9(15)17-16-8/h1-3,12-13H,(H,10,11,14,15)", "smiles": "Oc1ccc(C(=S)NC2=NC(=S)SS2)c(O)c1"}, {"compound_id": 2127639, "pref_name": "ORPHENADRINE", "inchikey": "QVYRGXJJSLMXQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3", "smiles": "Cc1ccccc1C(OCCN(C)C)c1ccccc1"}, {"compound_id": 3457866, "pref_name": "(2S,4R)-N-(5-((E)-3-(FURAN-2-YL)ACRYLAMIDO)-2-HYDROXYPHENYL)-4-HYDROXYPYRROLIDINE-2-CARBOXAMIDE HYDROCHLORIDE", "inchikey": "LGHDJLXTOCXMSN-UEAVSPCUSA-N", "inchi": "InChI=1S/C18H19N3O5.ClH/c22-12-9-15(19-10-12)18(25)21-14-8-11(3-5-16(14)23)20-17(24)6-4-13-2-1-7-26-13;/h1-8,12,15,19,22-23H,9-10H2,(H,20,24)(H,21,25);1H/b6-4+;/t12-,15+;/m1./s1", "smiles": "Cl.O[C@H]1CN[C@@H](C1)C(=O)Nc2cc(NC(=O)\\C=C\\c3occc3)ccc2O"}, {"compound_id": 3216719, "pref_name": "1-ETHYL-2-[4-(4-NITROPHENYL)BUTA-1,3-DIENYL]QUINOLINIUM ETHANESULPHONATE", "inchikey": "SXDIIWZYPMEROH-UHFFFAOYSA-M", "inchi": "InChI=1/C21H19N2O2.C2H6O3S/c1-2-22-19(16-13-18-8-4-6-10-21(18)22)9-5-3-7-17-11-14-20(15-12-17)23(24)25;1-2-6(3,4)5/h3-16H,2H2,1H3;2H2,1H3,(H,3,4,5)/q+1;/p-1", "smiles": "O=[N+]([O-])C1=CC=C(C=CC=CC=2C=CC=3C=CC=CC3[N+]2CC)C=C1.O=S(=O)([O-])CC"}, {"compound_id": 3197965, "pref_name": "ETHYL 5-CHLORO-2-OXO-2H-BENZOTHIAZOLE-3-ACETATE", "inchikey": "OYYYOYUUAGTANC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10ClNO3S/c1-2-16-10(14)6-13-8-5-7(12)3-4-9(8)17-11(13)15/h3-5H,2,6H2,1H3", "smiles": "O=C1SC2=CC=C(Cl)C=C2N1CC(=O)OCC"}, {"compound_id": 3437523, "pref_name": "5-CHLORO-3-[3-(4-PHENYLPIPERAZIN-1-YL)PROPYL]-1,3-BENZOXAZOL-2(3H)-ONE", "inchikey": "CTYDRTOCLKBQGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O2/c21-16-7-8-19-18(15-16)24(20(25)26-19)10-4-9-22-11-13-23(14-12-22)17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14H2", "smiles": "Clc1ccc2OC(=O)N(CCCN3CCN(CC3)c4ccccc4)c2c1"}, {"compound_id": 3451145, "pref_name": "3-(5-(4-FLUOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-4HPYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "AQDXMIDPRXAOBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9FN4OS/c17-11-6-4-10(5-7-11)14-19-20-15(23-14)12-9-18-13-3-1-2-8-21(13)16(12)22/h1-9H", "smiles": "Fc1ccc(cc1)c2nnc(s2)C3=CN=C4C=CC=CN4C3=O"}, {"compound_id": 3238757, "pref_name": "SARALASIN", "inchikey": "PFGWGEPQIUAZME-NXSMLHPHSA-N", "inchi": "InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1", "smiles": "CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C"}, {"compound_id": 3457597, "pref_name": "ACONITANE-3,8,13,14,15-PENTOL,20-ETHYL-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY-14-BENZOATE,HYDROBROMIDE(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)", "inchikey": "NWVIZUQVKMNDEM-CGFRVPMYSA-N", "inchi": "InChI=1S/C32H45NO10.BrH/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31;/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3;1H/t17-,18-,19+,20-,21-,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-;/m1./s1", "smiles": "Br.CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](O)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@H]([C@H](OC)[C@H]23)C14"}, {"compound_id": 3451260, "pref_name": "2-(4-HYDROXY-3-ETHOXYPHENYL)ETHYL BETA-D-GALACTOPYRANOSIDE", "inchikey": "UNGXORAREYCPEW-LYYZXLFJSA-N", "inchi": "InChI=1S/C16H24O8/c1-2-22-11-7-9(3-4-10(11)18)5-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h3-4,7,12-21H,2,5-6,8H2,1H3/t12-,13+,14+,15-,16-/m1/s1", "smiles": "CCOc1cc(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O"}, {"compound_id": 3438942, "pref_name": "3-BUTYL-1-[3-(DIETHYLAMINO)PROPYL]QUINAZOLINE-2,4(1H,3H)-DIONE HYDROCHLORIDE", "inchikey": "RGPUJJVFUUHJLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N3O2.ClH/c1-4-7-14-22-18(23)16-11-8-9-12-17(16)21(19(22)24)15-10-13-20(5-2)6-3;/h8-9,11-12H,4-7,10,13-15H2,1-3H3;1H", "smiles": "Cl.CCCCN1C(=O)N(CCCN(CC)CC)c2ccccc2C1=O"}, {"compound_id": 3441546, "pref_name": "1-METHOXY-4-PENTOXYBENZENE", "inchikey": "IKZROPDWDNWMGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-3-4-5-10-14-12-8-6-11(13-2)7-9-12/h6-9H,3-5,10H2,1-2H3", "smiles": "CCCCCOc1ccc(OC)cc1"}, {"compound_id": 3432947, "pref_name": "TOLCOFOS-METHYL", "inchikey": "OBZIQQJJIKNWNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3", "smiles": "COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl"}, {"compound_id": 2128080, "pref_name": "ROLIPRAM", "inchikey": "HJORMJIFDVBMOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)", "smiles": "COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1"}, {"compound_id": 3238206, "pref_name": "1,2,3,4-TETRAHYDRO-1-METHYLQUINOLINE", "inchikey": "YVBSECQAHGIWNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3", "smiles": "CN1CCCc2c1cccc2"}, {"compound_id": 3457392, "pref_name": "2-(1-HYDROXY-2-METHYLPROP-2-YL)-6-[4-(5-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "FHDFIUFWMGMGTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N8O/c1-13(2)21(31)29-22-27-19(18-20(28-22)30(12-25-18)14(3)4)26-17-7-5-15(6-8-17)16-9-23-11-24-10-16/h5-14,21,31H,1-4H3,(H2,26,27,28,29)", "smiles": "CC(C)C(O)Nc1nc(Nc2ccc(cc2)c3cncnc3)c4ncn(C(C)C)c4n1"}, {"compound_id": 2125778, "pref_name": "AMODIAQUINE", "inchikey": "OVCDSSHSILBFBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)", "smiles": "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O"}, {"compound_id": 3434522, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DICHLOROBENZOYL)-2,4-DIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "XQNUBVOJUZZFSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24Cl2N2O3/c1-12-8-18-13(2)17(6-7-19(18)29-12)20(27)25-26(22(3,4)5)21(28)14-9-15(23)11-16(24)10-14/h6-7,9-12H,8H2,1-5H3,(H,25,27)", "smiles": "CC1Cc2c(C)c(ccc2O1)C(=O)NN(C(=O)c3cc(Cl)cc(Cl)c3)C(C)(C)C"}, {"compound_id": 3260181, "pref_name": "2,3',4,4',6-PENTABROMOBIPHENYL", "inchikey": "PBFOWFPZALCTIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-7-4-10(16)12(11(17)5-7)6-1-2-8(14)9(15)3-6/h1-5H", "smiles": "BrC1=CC(Br)=C(C(Br)=C1)C1=CC=C(Br)C(Br)=C1"}, {"compound_id": 3451202, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-ETHYL-N,N-DIMETHYL-4-OXO-3H-IMIDAZO[4,5-C]PYRIDINE-5(4H)-CARBOXAMIDE", "inchikey": "DPEABJVYRKFMOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N8O2/c1-4-21-26-20-13-14-32(25(35)31(2)3)24(34)22(20)33(21)15-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23-27-29-30-28-23/h5-14H,4,15H2,1-3H3,(H,27,28,29,30)", "smiles": "CCc1nc2C=CN(C(=O)N(C)C)C(=O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 2127026, "pref_name": "INOSINE PRANOBEX", "inchikey": "JBVWKTQYMFTKMW-MSQVLRTGSA-N", "inchi": "InChI=1S/C10H12N4O5.3C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;3*1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);3*5,7H,4H2,1-3H3/t4-,6-,7-,10-;;;/m1.../s1", "smiles": "CC(O)CN(C)C.CC(O)CN(C)C.CC(O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"}, {"compound_id": 3442532, "pref_name": "3-CYCLOHEXYL-1-METHYL-1-(((1R,2S)-1-(4-(TRIFLUOROMETHYL)PHENOXY)-1,2,3,4-TETRAHYDRONAPHTHALEN-2-YL)METHYL)UREA", "inchikey": "MBYZCGGKQNFOLU-YADARESESA-N", "inchi": "InChI=1S/C26H31F3N2O2/c1-31(25(32)30-21-8-3-2-4-9-21)17-19-12-11-18-7-5-6-10-23(18)24(19)33-22-15-13-20(14-16-22)26(27,28)29/h5-7,10,13-16,19,21,24H,2-4,8-9,11-12,17H2,1H3,(H,30,32)/t19-,24+/m0/s1", "smiles": "CN(C[C@@H]1CCc2ccccc2[C@@H]1Oc3ccc(cc3)C(F)(F)F)C(=O)NC4CCCCC4"}, {"compound_id": 3258881, "pref_name": "9,10-DIHYDRO-9-OXA-10-PHOSPHENANTHRENE-10-OXIDE", "inchikey": "KMRIWYPVRWEWRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13O4P/c19-12-9-10-15(20)18(11-12)23(21)17-8-4-2-6-14(17)13-5-1-3-7-16(13)22-23/h1-11,19-20H", "smiles": "OC1=CC(=C(O)C=C1)P1(=O)OC2=CC=CC=C2C2=CC=CC=C12"}, {"compound_id": 3252317, "pref_name": "[2,3-DICHLORO-4-(1H-TETRAZOL-5-YLMETHOXY)PHENYL] 2-THIENYL KETONE", "inchikey": "BMJHIHGNLQCIRO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8Cl2N4O2S/c14-11-7(13(20)9-2-1-5-22-9)3-4-8(12(11)15)21-6-10-16-18-19-17-10/h1-5H,6H2,(H,16,17,18,19)", "smiles": "O=C(C=1SC=CC1)C2=CC=C(OCC3=NN=NN3)C(Cl)=C2Cl"}, {"compound_id": 3448238, "pref_name": "5-METHYL-2-[2-(4-CHLOROPHENOXY)-2-METHYLPROPIONYL]-3(2H)-ISOXAZOLONE", "inchikey": "ZJTQCWZZSLAIPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNO4/c1-9-8-12(17)16(20-9)13(18)14(2,3)19-11-6-4-10(15)5-7-11/h4-8H,1-3H3", "smiles": "CC1=CC(=O)N(O1)C(=O)C(C)(C)Oc2ccc(Cl)cc2"}, {"compound_id": 3257633, "pref_name": "LATHOSTEROL", "inchikey": "IZVFFXVYBHFIHY-SKCNUYALSA-N", "smiles": "[H][C@]12C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]1(C)[C@@H]([C@@H](CCCC(C)C)C)CC2"}, {"compound_id": 3432965, "pref_name": "(S)-1-PHENYL-3-(1-PHENYLETHYL)UREA ", "inchikey": "ABMVKTZVISYDNS-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-15(18)17-14-10-6-3-7-11-14/h2-12H,1H3,(H2,16,17,18)/t12-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccccc1)c2ccccc2"}, {"compound_id": 3447220, "pref_name": "(+/-)-1-METHYLTHIO-2-NITRO-1-{((TETRAHYDRO-3-FURYL)METHYL)AMINO}-ETHYLENE", "inchikey": "WUMQMKGYAYKTRL-YVMONPNESA-N", "inchi": "InChI=1S/C8H14N2O3S/c1-14-8(5-10(11)12)9-4-7-2-3-13-6-7/h5,7,9H,2-4,6H2,1H3/b8-5-", "smiles": "CS\\C(=C/[N+](=O)[O-])\\NCC1CCOC1"}, {"compound_id": 3232426, "pref_name": "3-[2-CHLORO-2-(4-CHLOROPHENYL)VINYL]-2,2-DIMETHYLCYCLOPROPANECARBONYL CHLORIDE", "inchikey": "BVTBDUMXPYRAKW-XFFZJAGNSA-N", "inchi": "InChI=1/C14H13Cl3O/c1-14(2)10(12(14)13(17)18)7-11(16)8-3-5-9(15)6-4-8/h3-7,10,12H,1-2H3", "smiles": "O=C(Cl)C1C(C=C(Cl)C2=CC=C(Cl)C=C2)C1(C)C"}, {"compound_id": 3193687, "pref_name": "1-FLUOROTETRADECANE", "inchikey": "YRDSYPITPPQNED-UHFFFAOYSA-N", "inchi": "InChI=1/C14H29F/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3", "smiles": "FCCCCCCCCCCCCCC"}, {"compound_id": 3206047, "pref_name": "CIMEPANOL", "inchikey": "DZNUOUOIPRQTTB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-8(2)10(11)9-6-4-3-5-7-9/h8-11H,3-7H2,1-2H3", "smiles": "OC(C(C)C)C1CCCCC1"}, {"compound_id": 3234786, "pref_name": "N,N'-BIS(1-OXOBUTYL)-L-CYSTEINE", "inchikey": "FQEGSJAFMDXDSU-QMMMGPOBSA-N", "inchi": "InChI=1S/C11H19NO4S/c1-3-5-9(13)12(10(14)6-4-2)8(7-17)11(15)16/h8,17H,3-7H2,1-2H3,(H,15,16)/t8-/m1/s1", "smiles": "CCCC(=O)N(C(CS)C(=O)O)C(=O)CCC"}, {"compound_id": 3224612, "pref_name": "3-((2,2-DIMETHOXYETHYL)THIO)PROPENE", "inchikey": "JGGFJNSRWHKYOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2S/c1-4-5-10-6-7(8-2)9-3/h4,7H,1,5-6H2,2-3H3", "smiles": "COC(CSCC=C)OC"}, {"compound_id": 3222811, "pref_name": "1-(1-METHYL-4-PIPERIDINYL)PIPERAZINE", "inchikey": "OHUMKYGINIODOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N3/c1-12-6-2-10(3-7-12)13-8-4-11-5-9-13/h10-11H,2-9H2,1H3", "smiles": "CN1CCC(CC1)N2CCNCC2"}, {"compound_id": 3244552, "pref_name": "NONYL PROPIONATE", "inchikey": "MPSVBCFDONBQFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-14-12(13)4-2/h3-11H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)CC"}, {"compound_id": 3193162, "pref_name": "PERFLUOROOCTANESULFONYL FLUORIDE", "inchikey": "BHFJBHMTEDLICO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F18O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28", "smiles": "O=[S](C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)F"}, {"compound_id": 3210566, "pref_name": "GALACTOSYL-1,3-N-ACETYLGLUCOSAMINE", "inchikey": "QCQYVCMYGCHVMR-ZBELOFFLSA-N", "inchi": "InChI=1S/C14H25NO11/c1-5(19)15-6(2-16)13(9(21)7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h2,6-14,17-18,20-24H,3-4H2,1H3,(H,15,19)/t6-,7+,8+,9+,10-,11-,12+,13+,14-/m0/s1", "smiles": "CC(=O)N[C@@H](C=O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3436757, "pref_name": "6-(3,4-DIMETHOXYPHENYL)-4-(1-METHYL-1H-PYRROL-2-YL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "BFQYRDFDFHLBLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N3O3/c1-22-8-4-5-16(22)13-10-15(21-19(23)14(13)11-20)12-6-7-17(24-2)18(9-12)25-3/h4-10H,1-3H3,(H,21,23)", "smiles": "COc1ccc(cc1OC)C2=CC(=C(C#N)C(=O)N2)c3cccn3C"}, {"compound_id": 3227538, "pref_name": "DIBENZO(E,K)ACEPHENANTHRYLENE", "inchikey": "SCQIPRLBRNOUOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-7-16-13-22-17(12-15(16)6-1)14-23-19-9-4-3-8-18(19)20-10-5-11-21(22)24(20)23/h1-14H", "smiles": "C1=CC=C2C(=C1)C1=CC=CC3=C1C2=CC1=CC2=CC=CC=C2C=C31"}, {"compound_id": 3195822, "pref_name": "HALOPENIUM CHLORIDE", "inchikey": "VSXZKSNSPQZSDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30BrClNO/c1-16(2)20-14-21(24)17(3)13-22(20)26-12-6-11-25(4,5)15-18-7-9-19(23)10-8-18/h7-10,13-14,16H,6,11-12,15H2,1-5H3/q+1", "smiles": "[Cl-].CC(C)c1cc(Cl)c(C)cc1OCCC[N+](C)(C)Cc2ccc(Br)cc2"}, {"compound_id": 3199559, "pref_name": "3-[4-[[5-(1,1-DIMETHYLPROPYL)-2-HYDROXY-3-NITROPHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONAMIDE", "inchikey": "MBPFRQUBNCXWGR-UHFFFAOYSA-N", "inchi": "InChI=1/C21H24N6O6S/c1-5-21(3,4)13-9-16(19(28)17(10-13)27(30)31)23-24-18-12(2)25-26(20(18)29)14-7-6-8-15(11-14)34(22,32)33/h6-11,18,28H,5H2,1-4H3,(H2,22,32,33)", "smiles": "O=C1N(N=C(C)C1N=NC=2C=C(C=C(C2O)[N+](=O)[O-])C(C)(C)CC)C3=CC=CC(=C3)S(=O)(=O)N"}, {"compound_id": 3253491, "pref_name": "4-TERT-BUTYL-N-[6-(2-HYDROXYETHOXY)-5-(2-HYDROXYPHENOXY)-[2,2-]BIPYRIMIDINYL-4-YL]-BENZENESULFONAMIDE", "inchikey": "STTLKJGYAWXIPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31)", "smiles": "CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1c(c(nc(c2ncccn2)n1)OCCO)Oc1ccccc1O"}, {"compound_id": 3435486, "pref_name": "3-(6-BROMO-2-(3,3-DICHLOROALLYLTHIO)BENZO[D]THIAZOL-5-YL)-5-TERT-BUTYL-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "UKVVTGRDMHTGHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14BrCl2N3O2S2/c1-16(2,3)13-21-22(15(23)24-13)10-7-9-11(6-8(10)17)26-14(20-9)25-5-4-12(18)19/h4,6-7H,5H2,1-3H3", "smiles": "CC(C)(C)C1=NN(C(=O)O1)c2cc3nc(SCC=C(Cl)Cl)sc3cc2Br"}, {"compound_id": 3457846, "pref_name": "N-[5-(4-METHYLPHENYL)-1,3,4-OXADIAZOL-2-YL]-5-OXO-1-PHENYLPYRROLIDINE-3-CARBOXAMIDE", "inchikey": "QPWIBTJRAUDOBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4O3/c1-13-7-9-14(10-8-13)19-22-23-20(27-19)21-18(26)15-11-17(25)24(12-15)16-5-3-2-4-6-16/h2-10,15H,11-12H2,1H3,(H,21,23,26)", "smiles": "Cc1ccc(cc1)c2oc(NC(=O)C3CN(C(=O)C3)c4ccccc4)nn2"}, {"compound_id": 3230298, "pref_name": "NAPHTHYL-ALPHA-L-FUCOSIDE", "inchikey": "HFJUQSUBZOKELZ-FITDYDNJSA-N", "inchi": "InChI=1S/C16H18O5/c1-9-13(17)14(18)15(19)16(20-9)21-12-7-6-10-4-2-3-5-11(10)8-12/h2-9,13-19H,1H3/t9-,13+,14+,15-,16-/m0/s1", "smiles": "C[C@@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3443462, "pref_name": "(2-AMINO-5,7-DIHYDRO-4H-SPIRO[BENZO[B]THIOPHENE-6,2'-[1,3]DIOXOLANE]-3-YL)(4-CHLOROPHENYL)METHANONE", "inchikey": "LHKPXSGSDHHTAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClNO3S/c18-11-3-1-10(2-4-11)15(20)14-12-5-6-17(21-7-8-22-17)9-13(12)23-16(14)19/h1-4H,5-9,19H2", "smiles": "Nc1sc2CC3(CCc2c1C(=O)c4ccc(Cl)cc4)OCCO3"}, {"compound_id": 3192811, "pref_name": "[1R-(1A,2\u00df,5A)]-1-(ISOPROPYL)-2-METHOXY-4-METHYLCYCLOHEXANE", "inchikey": "JDGJLPHFRJNJMN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h8-11H,5-7H2,1-4H3", "smiles": "O(C)C1CC(C)CCC1C(C)C"}, {"compound_id": 3450790, "pref_name": "1-(4-CHLORO-2-FLUORO-5-METHOXYPHENYL)-3,4,5-TRIMETHYL-1H-PYRAZOLE", "inchikey": "BGTACPMJEZEMNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClFN2O/c1-7-8(2)16-17(9(7)3)12-6-13(18-4)10(14)5-11(12)15/h5-6H,1-4H3", "smiles": "COc1cc(c(F)cc1Cl)n2nc(C)c(C)c2C"}, {"compound_id": 3440008, "pref_name": "2-[4-(4-METHOXYPHENYLACETAMIDO)PHENYL]BENZOTHIAZOLE", "inchikey": "SXPFYKWXWAARSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O2S/c1-26-18-12-6-15(7-13-18)14-21(25)23-17-10-8-16(9-11-17)22-24-19-4-2-3-5-20(19)27-22/h2-13H,14H2,1H3,(H,23,25)", "smiles": "COc1ccc(CC(=O)Nc2ccc(cc2)c3nc4ccccc4s3)cc1"}, {"compound_id": 3438493, "pref_name": "2-(4-NITROBENZYL)-6-(4-METHYLPHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "PTTCRIMXOAEFRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N4O2S/c1-7-2-4-8(5-3-7)9-6-14-10(12-9)18-11(13-14)15(16)17/h2-6H,1H3", "smiles": "Cc1ccc(cc1)c2cn3nc(sc3n2)[N+](=O)[O-]"}, {"compound_id": 3231614, "pref_name": "3-(4-ISOPROPYL-M-TOLYL)-1,1-DIMETHYLUREA", "inchikey": "BNRXAOCOHIHDTC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20N2O/c1-9(2)12-7-6-11(8-10(12)3)14-13(16)15(4)5/h6-9H,1-5H3,(H,14,16)", "smiles": "O=C(NC1=CC=C(C(=C1)C)C(C)C)N(C)C"}, {"compound_id": 3245078, "pref_name": "(2S)-2-BENZYL-N,N-DIMETHYLAZIRIDINE-1-SULFONAMIDE", "inchikey": "BLDWVIFYJWKNPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O2S/c1-12(2)16(14,15)13-9-11(13)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3", "smiles": "CN(C)S(=O)(=O)N1CC1Cc1ccccc1"}, {"compound_id": 3200122, "pref_name": "1,3-BENZODIOXOL-2-ONE", "inchikey": "NZPSDGIEKAQVEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4O3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H", "smiles": "O=c1oc2c(o1)cccc2"}, {"compound_id": 3237229, "pref_name": "VADOCAINE", "inchikey": "UJCARUGFZOJPMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O2/c1-13-11-14(2)18(16(12-13)22-4)19-17(21)8-10-20-9-6-5-7-15(20)3/h11-12,15H,5-10H2,1-4H3,(H,19,21)", "smiles": "COc1cc(C)cc(C)c1NC(=O)CCN2CCCCC2C"}, {"compound_id": 3455257, "pref_name": "4-BUT-2-ENOYL-3-MESITYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "YARQGUWCDRRZAI-VMPITWQZSA-N", "inchi": "InChI=1S/C21H24O3/c1-5-8-16(22)19-18(17-14(3)11-13(2)12-15(17)4)20(23)24-21(19)9-6-7-10-21/h5,8,11-12H,6-7,9-10H2,1-4H3/b8-5+", "smiles": "C\\C=C\\C(=O)C1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C"}, {"compound_id": 3254520, "pref_name": "1,2,3,6,8-PENTACHLORODIBENZO-P-DIOXIN", "inchikey": "VKDGHBBUEIIEHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-1-6(15)11-7(2-4)19-12-8(18-11)3-5(14)9(16)10(12)17/h1-3H", "smiles": "ClC1=CC(Cl)=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3OC2=C1"}, {"compound_id": 3199490, "pref_name": "4-(1-BUTYLPENTYL)PYRIDINE", "inchikey": "ATCGHKBXRIOBDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N/c1-3-5-7-13(8-6-4-2)14-9-11-15-12-10-14/h9-13H,3-8H2,1-2H3", "smiles": "CCCCC(CCCC)c1ccncc1"}, {"compound_id": 3249633, "pref_name": "EXO-6-(1,7,7-TRIMETHYLBICYCLO(2.2.1)HEPT-2-YL)-M-CRESOL", "inchikey": "NYYGACIUGBJQHR-IFIJOSMWSA-N", "inchi": "InChI=1S/C17H24O/c1-11-5-6-13(15(18)9-11)14-10-12-7-8-17(14,4)16(12,2)3/h5-6,9,12,14,18H,7-8,10H2,1-4H3/t12-,14+,17+/m1/s1", "smiles": "Cc1cc(O)c(cc1)[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C"}, {"compound_id": 3438418, "pref_name": "1-(2-OXO-2-P-TOLYL-ETHYL)-2-PHENYL-1H-INDOLE-3YL)METHYLENE)SEMICARBAZONE", "inchikey": "LUOXEPDWNRWULY-JFLMPSFJSA-N", "inchi": "InChI=1S/C25H22N4O2/c1-17-11-13-18(14-12-17)23(30)16-29-22-10-6-5-9-20(22)21(15-27-28-25(26)31)24(29)19-7-3-2-4-8-19/h2-15H,16H2,1H3,(H3,26,28,31)/b27-15+", "smiles": "Cc1ccc(cc1)C(=O)Cn2c(c(\\C=N\\NC(=O)N)c3ccccc23)c4ccccc4"}, {"compound_id": 2320703, "pref_name": "AMP579", "inchikey": "CKQOOYMMAAPDKH-NXKGBEFYSA-N", "inchi": "InChI=1S/C22H28ClN5O3S/c1-3-12(9-17-15(23)6-8-32-17)27-20-13-5-7-28(21(13)26-11-25-20)16-10-14(18(29)19(16)30)22(31)24-4-2/h5-8,11-12,14,16,18-19,29-30H,3-4,9-10H2,1-2H3,(H,24,31)(H,25,26,27)/t12?,14-,16?,18+,19-/m0/s1", "smiles": "CCNC(=O)[C@H]1CC(n2ccc3c(NC(CC)Cc4sccc4Cl)ncnc32)[C@H](O)[C@@H]1O"}, {"compound_id": 3237393, "pref_name": "2-BUTENOIC ACID, 2-PHENYLETHYL ESTER, (2E)-", "inchikey": "DVHGIHSWUYRIPZ-QHHAFSJGSA-N", "inchi": "InChI=1S/C12H14O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h2-8H,9-10H2,1H3/b6-2+", "smiles": "C/C=C/C(=O)OCCc1ccccc1"}, {"compound_id": 2124722, "pref_name": "NALDEMEDINE TOSYLATE", "inchikey": "WCYDLROFMZJJLE-RTMHEQJQSA-N", "inchi": "InChI=1S/C32H34N4O6.C7H8O3S/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39);2-5H,1H3,(H,8,9,10)/t22-,26+,31+,32-;/m1./s1", "smiles": "CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1.Cc1ccc(S(=O)(=O)O)cc1"}, {"compound_id": 3452911, "pref_name": "2-[3-(4-BROMOPHENYL)-5-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]-5-(3-NITROBENZYLIDENE)-1,3-THIAZOL-4(5H)-ONE", "inchikey": "CXEVVLQVPNYDKI-YDZHTSKRSA-N", "inchi": "InChI=1S/C25H16BrClN4O3S/c26-18-8-4-16(5-9-18)21-14-22(17-6-10-19(27)11-7-17)30(29-21)25-28-24(32)23(35-25)13-15-2-1-3-20(12-15)31(33)34/h1-13,22H,14H2/b23-13+", "smiles": "[O-][N+](=O)c1cccc(\\C=C/2\\SC(=NC2=O)N3N=C(CC3c4ccc(Cl)cc4)c5ccc(Br)cc5)c1"}, {"compound_id": 3231079, "pref_name": "1,2-DIBROMOETHYLENE", "inchikey": "UWTUEMKLYAGTNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Br2/c3-1-2-4/h1-2H/b2-1-", "smiles": "Br/C=CBr"}, {"compound_id": 3249433, "pref_name": "5-DODECYL-2-HYDROXYBENZALDEHYDE OXIME", "inchikey": "UWGTVLYQSJNUFP-CAPFRKAQSA-N", "inchi": "InChI=1/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14-19(21)18(15-17)16-20-22/h13-16,21-22H,2-12H2,1H3", "smiles": "ON=CC1=CC(=CC=C1O)CCCCCCCCCCCC"}, {"compound_id": 3230894, "pref_name": "1-METHOXY-4-(4-PROPYLCYCLOHEXYL)CYCLOHEXANE", "inchikey": "JMOYCPSDEMHCFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O/c1-3-4-13-5-7-14(8-6-13)15-9-11-16(17-2)12-10-15/h13-16H,3-12H2,1-2H3/t13-,14+,15-,16-", "smiles": "CCCC1CCC(CC1)C1CCC(CC1)OC"}, {"compound_id": 3445403, "pref_name": "9-CHLORO-6,13-DIHYDRO-1-METHYL-7-PHENYL-5H-INDOLO[3,2-C]ACRIDINE", "inchikey": "LFAVCRVFTMBQAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19ClN2/c1-15-6-5-9-18-19-11-12-20-23(16-7-3-2-4-8-16)21-14-17(27)10-13-22(21)28-26(20)25(19)29-24(15)18/h2-10,13-14,29H,11-12H2,1H3", "smiles": "Cc1cccc2c3CCc4c(nc5ccc(Cl)cc5c4c6ccccc6)c3[nH]c12"}, {"compound_id": 2124677, "pref_name": "MIFEPRISTONE", "inchikey": "VKHAHZOOUSRJNA-GCNJZUOMSA-N", "inchi": "InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1", "smiles": "CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C"}, {"compound_id": 3201376, "pref_name": "DECAHYDRO-4,8,8-TRIMETHYL-9-METHYLENE-1,4-METHANOAZULENE/FORMIC ACID/BORON TRIFLUORIDE", "inchikey": "PDSNLYSELAIEBU-RGCMKSIDSA-N", "inchi": "InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1", "smiles": "CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]13)C2=C.OC=O.FB(F)F"}, {"compound_id": 3438702, "pref_name": "7-(HEXADECYLOXY)-4,5-DIHYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBOXYLIC ACID", "inchikey": "NJGJJZMZQVLQGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-38-22-19-24-28(26(33)20-22)30(35)27-23(29(24)34)17-21(31(36)37)18-25(27)32/h17-20,32-33H,2-16H2,1H3,(H,36,37)", "smiles": "CCCCCCCCCCCCCCCCOc1cc(O)c2C(=O)c3c(O)cc(cc3C(=O)c2c1)C(=O)O"}, {"compound_id": 3252668, "pref_name": "ETHYLENE PHTHALATE", "inchikey": "SENMPMXZMGNQAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O4/c11-9-7-3-1-2-4-8(7)10(12)14-6-5-13-9/h1-4H,5-6H2", "smiles": "O=C1OCCOC(=O)c2ccccc12"}, {"compound_id": 3256594, "pref_name": "2-AMINO-4-THIAZOLEACETIC ACID", "inchikey": "DYCLHZPOADTVKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2S/c6-5-7-3(2-10-5)1-4(8)9/h2H,1H2,(H2,6,7)(H,8,9)", "smiles": "Nc1nc(CC(=O)O)cs1"}, {"compound_id": 3206744, "pref_name": "ETHYL HYDROCINNAMATE", "inchikey": "JAGZUIGGHGTFHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "smiles": "CCOC(=O)CCc1ccccc1"}, {"compound_id": 3123105, "pref_name": "CEPEROGNASTAT", "inchikey": "FRVXHWNHGWUTQO-CABZTGNLSA-N", "inchi": "InChI=1S/C16H22FN5O3S/c1-9-6-12(24-8-14-19-11(3)25-21-14)4-5-22(9)7-13-15(17)20-16(26-13)18-10(2)23/h9,12H,4-8H2,1-3H3,(H,18,20,23)/t9-,12-/m0/s1", "smiles": "CC(=O)Nc1nc(F)c(CN2CC[C@H](OCc3noc(C)n3)C[C@@H]2C)s1"}, {"compound_id": 3451671, "pref_name": "SPIRO[TER-BUTYLCYCLOHEXYL-2,4'-(2,3-DIHYDRO-7-METHOXY-4H-1-BENZOPYRAN-4-ONE)]", "inchikey": "KUVWXEKVZPGMEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O3/c1-18(2,3)13-7-9-19(10-8-13)12-16(20)15-6-5-14(21-4)11-17(15)22-19/h5-6,11,13H,7-10,12H2,1-4H3", "smiles": "COc1ccc2C(=O)CC3(CCC(CC3)C(C)(C)C)Oc2c1"}, {"compound_id": 3438789, "pref_name": "(2S)-1-((S)-2-((S)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-(2-HYDROXYBUTYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "ZWAGHAOKLTZRCM-LHBNMAMBSA-N", "inchi": "InChI=1S/C17H30FN3O5/c1-3-5-7-12(14(18)16(24)20-26)17(25)21-9-6-8-13(21)15(23)19-10-11(22)4-2/h11-14,22,26H,3-10H2,1-2H3,(H,19,23)(H,20,24)/t11?,12-,13+,14+/m1/s1", "smiles": "CCCC[C@H]([C@H](F)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NCC(O)CC"}, {"compound_id": 3437927, "pref_name": "N-(4-PHENOXYPHENYLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "QQHYLSZLIKBEKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O2S/c1-11(18)16-15(20)17-12-7-9-14(10-8-12)19-13-5-3-2-4-6-13/h2-10H,1H3,(H2,16,17,18,20)", "smiles": "CC(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3228911, "pref_name": "MC\u2010YY", "inchikey": "PGLPSVMYGXSNBK-KQTAPMBTSA-N", "inchi": "InChI=1S/C55H69N7O14/c1-30(26-31(2)45(76-8)29-36-12-10-9-11-13-36)14-23-41-32(3)48(66)58-42(54(72)73)24-25-46(65)62(7)35(6)51(69)56-34(5)50(68)60-44(28-38-17-21-40(64)22-18-38)53(71)61-47(55(74)75)33(4)49(67)59-43(52(70)57-41)27-37-15-19-39(63)20-16-37/h9-23,26,31-34,41-45,47,63-64H,6,24-25,27-29H2,1-5,7-8H3,(H,56,69)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H,61,71)(H,72,73)(H,74,75)/b23-14+,30-26+/t31-,32-,33-,34+,41-,42+,43-,44-,45-,47+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CC3=CC=C(O)C=C3)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC4=CC=C(C=C4)O)=O)=O)=O)=O"}, {"compound_id": 3223307, "pref_name": "MESOTRIONE", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3", "smiles": "C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O"}, {"compound_id": 3216570, "pref_name": "2-HYDROXYBENZENE-1,3,5-TRIYLTRIAMMONIUM TRICHLORIDE", "inchikey": "SUYLOMATYCPVFT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9N3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,7-9H2", "smiles": "OC=1C(N)=CC(N)=CC1N"}, {"compound_id": 3441448, "pref_name": "TRANS-2-(4-{2-[(ETHOXYCARBONYL)AMINO]ETHOXY}BENZYL)CYCLOHEXYL(3A,5B,7A,12A)-7,12-BIS(FORMYLOXY)-3-HYDROXYCHOLAN-24-OATE", "inchikey": "LAIPHTMFFQGHCC-JSNMWJAWSA-N", "inchi": "InChI=1S/C44H65NO10/c1-5-51-42(50)45-20-21-52-33-13-11-29(12-14-33)22-30-8-6-7-9-37(30)55-40(49)17-10-28(2)34-15-16-35-41-36(25-39(54-27-47)44(34,35)4)43(3)19-18-32(48)23-31(43)24-38(41)53-26-46/h11-14,26-28,30-32,34-39,41,48H,5-10,15-25H2,1-4H3,(H,45,50)/t28-,30-,31+,32-,34-,35+,36+,37+,38-,39+,41+,43+,44-/m1/s1", "smiles": "CCOC(=O)NCCOc1ccc(C[C@H]2CCCC[C@@H]2OC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@@H](C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](OC=O)[C@]34C)OC=O)cc1"}, {"compound_id": 3430085, "pref_name": "2,7,7-TRIMETHYL-3-OXA-TRICYCLO[4.1.1.0(2,4)]OCTANE ", "inchikey": "NQFUSWIGRKFAHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3", "smiles": "CC1(C)C2CC3OC3(C)C1C2"}, {"compound_id": 3229905, "pref_name": "9,10-DIDEHYDRO-6-METHYLERGOLINE-8\u00df-METHANOL", "inchikey": "BIXJFIJYBLJTMK-MEBBXXQBSA-N", "inchi": "InChI=1/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3", "smiles": "CN1C[C@@H](C=C2[C@H]1Cc3c[nH]c4c3c2ccc4)CO"}, {"compound_id": 3242777, "pref_name": "2'-(O-CHLORO-A-PIPERIDINOBENZYLIDENE)HEXADECANE-1-SULPHOHYDRAZIDE", "inchikey": "BRRMAQWVYIJRQU-UHFFFAOYSA-N", "inchi": "InChI=1/C28H48ClN3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-35(33,34)31-30-28(32-23-18-15-19-24-32)26-21-16-17-22-27(26)29/h16-17,21-22,31H,2-15,18-20,23-25H2,1H3", "smiles": "O=S(=O)(NN=C(C=1C=CC=CC1Cl)N2CCCCC2)CCCCCCCCCCCCCCCC"}, {"compound_id": 3212974, "pref_name": "2-CHLORO-4-NITROBENZENEDIAZONIUM NAPHTHALENE-2-SULPHONATE", "inchikey": "LKBPUFYOZCBOIB-UHFFFAOYSA-M", "inchi": "InChI=1/C10H8O3S.C6H3ClN3O2/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;7-5-3-4(10(11)12)1-2-6(5)9-8/h1-7H,(H,11,12,13);1-3H/q;+1/p-1", "smiles": "[O-][N+](=O)c1ccc([N+]#N)c(Cl)c1.[O-]S(=O)(=O)c2ccc3ccccc3c2"}, {"compound_id": 3207182, "pref_name": "ACETIC ACID, 2-CHLORO-, ETHENYL ESTER", "inchikey": "XJELOQYISYPGDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClO2/c1-2-7-4(6)3-5/h2H,1,3H2", "smiles": "ClCC(=O)OC=C"}, {"compound_id": 3451986, "pref_name": "DIPHENYL(2-FURYL)-N-(3-METHYLPHENYL)AMINOMETHYLPHOSPHONATE", "inchikey": "RKAAKCZLEIMALG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22NO4P/c1-19-10-8-11-20(18-19)25-24(23-16-9-17-27-23)30(26,28-21-12-4-2-5-13-21)29-22-14-6-3-7-15-22/h2-18,24-25H,1H3", "smiles": "Cc1cccc(NC(c2occc2)P(=O)(Oc3ccccc3)Oc4ccccc4)c1"}, {"compound_id": 3244434, "pref_name": "SUCCINYLCHOLINE", "inchikey": "AXOIZCJOOAYSMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2", "smiles": "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C"}, {"compound_id": 3203599, "pref_name": "4,5-DIHYDROXY-2-HYDROXYMETHYL-1,3,6,8-TETRANITROANTHRAQUINONE", "inchikey": "QFCNNIIPXGJBQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H6N4O13/c20-2-3-10(18(29)30)7-9(15(24)11(3)19(31)32)14(23)8-6(13(7)22)4(16(25)26)1-5(12(8)21)17(27)28/h1,20-21,24H,2H2", "smiles": "OCc1c(c(O)c2C(=O)c3c(C(=O)c2c1[N+](=O)[O-])c(cc(c3O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3245438, "pref_name": "4-BROMO-2-METHYLQUINOLIN-3-OL", "inchikey": "KJLMRQHMWOMEST-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrNO/c1-6-10(13)9(11)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3", "smiles": "Cc1c(O)c(Br)c2ccccc2n1"}, {"compound_id": 3250112, "pref_name": "THIOPROPAMINE", "inchikey": "NUWWGCMQIKROIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NS/c1-4-11-21(12-5-1)24(22-13-6-2-7-14-22)17-19-25-18-10-20-26-23-15-8-3-9-16-23/h1-9,11-16,24-25H,10,17-20H2", "smiles": "C(CNCCC(c1ccccc1)c2ccccc2)CSc3ccccc3;[H+].[Cl-].C(CNCCC(c1ccccc1)c2ccccc2)CSc3ccccc3"}, {"compound_id": 3213132, "pref_name": "1,3-BENZENEDIOL, 4,4'-THIOBIS[2-METHYL-", "inchikey": "IQPFAEANKOAQPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O4S/c1-7-9(15)3-5-11(13(7)17)19-12-6-4-10(16)8(2)14(12)18/h3-6,15-18H,1-2H3", "smiles": "Cc1c(O)c(Sc2ccc(O)c(C)c2O)ccc1O"}, {"compound_id": 3193375, "pref_name": "DISODIUM 1-SULPHONATOCYCLOHEXANECARBOXYLATE", "inchikey": "OSJHHINMNUYJSK-UHFFFAOYSA-L", "inchi": "InChI=1/C7H12O5S.2Na/c8-6(9)7(13(10,11)12)4-2-1-3-5-7;;/h1-5H2,(H,8,9)(H,10,11,12);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1(CCCCC1)S(=O)(=O)[O-]"}, {"compound_id": 3248526, "pref_name": "1,2-ETHANEDIYL 3'-MERCAPTOPROPIONATE", "inchikey": "HAQZWTGSNCDKTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4S2/c9-7(1-5-13)11-3-4-12-8(10)2-6-14/h13-14H,1-6H2", "smiles": "SCCC(=O)OCCOC(=O)CCS"}, {"compound_id": 3212551, "pref_name": "TRICHLORO[3-(1,1,2,2-TETRAFLUOROETHOXY)PROPYL]SILANE", "inchikey": "WSQVRKHADNPCBM-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7Cl3F4OSi/c6-14(7,8)3-1-2-13-5(11,12)4(9)10/h4H,1-3H2", "smiles": "FC(F)C(F)(F)OCCC[Si](Cl)(Cl)Cl"}, {"compound_id": 3232197, "pref_name": "TETRADECYLAMINE", "inchikey": "PLZVEHJLHYMBBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-15H2,1H3", "smiles": "CCCCCCCCCCCCCCN"}, {"compound_id": 3233132, "pref_name": "2,4,5-TRIFLUOROBENZALDEHYDE", "inchikey": "CYIFJRXFYSUBFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F3O/c8-5-2-7(10)6(9)1-4(5)3-11/h1-3H", "smiles": "Fc1cc(F)c(C=O)cc1F"}, {"compound_id": 3231839, "pref_name": "LEMAX", "inchikey": "DSUPUOGOCIFZBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-9H,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1c(cccc1)C(=O)Nc1ccccc1"}, {"compound_id": 3450420, "pref_name": "6-CHLORO-2-((2,4-DICHLOROPHENOXY)METHYL)-3-METHYL-3H-QUINAZOLIN-4-ONE", "inchikey": "ULVRKWXHUGKDNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl3N2O2/c1-21-15(8-23-14-5-3-10(18)7-12(14)19)20-13-4-2-9(17)6-11(13)16(21)22/h2-7H,8H2,1H3", "smiles": "CN1C(=Nc2ccc(Cl)cc2C1=O)COc3ccc(Cl)cc3Cl"}, {"compound_id": 3193095, "pref_name": "[(DIMETHYLAMINO)METHYLENE]BISPHOSPHONIC ACID", "inchikey": "BFDMEODWJJUORJ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H11NO6P2/c1-4(2)3(11(5,6)7)12(8,9)10/h3H,1-2H3,(H2,5,6,7)(H2,8,9,10)", "smiles": "O=P(O)(O)C(N(C)C)P(=O)(O)O"}, {"compound_id": 3444151, "pref_name": "1-(4-AMINO-PHENYL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "SCXPEWWXJOAJKY-MDZDMXLPSA-N", "inchi": "InChI=1S/C24H28N2O4/c1-26-13-11-17(12-14-26)23-22(29-3)15-21(28-2)19(24(23)30-4)9-10-20(27)16-5-7-18(25)8-6-16/h5-11,15H,12-14,25H2,1-4H3/b10-9+", "smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\\C=C\\C(=O)c3ccc(N)cc3"}, {"compound_id": 3240348, "pref_name": "5-HYDROXYDODECANOIC ACID, MONOESTER WITH GLYCEROL", "inchikey": "KCEQGTJBAICOKH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O5/c1-2-3-4-5-6-8-13(17)9-7-10-15(19)20-12-14(18)11-16/h13-14,16-18H,2-12H2,1H3", "smiles": "O=C(OCC(O)CO)CCCC(O)CCCCCCC"}, {"compound_id": 3432209, "pref_name": "SID24801419 ", "inchikey": "WLUMOMGZPNOSOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O3/c16-13(10-5-2-1-3-6-10)14-11-7-4-8-12(9-11)15(17)18/h1-9H,(H,14,16)", "smiles": "[O-][N+](=O)c1cccc(NC(=O)c2ccccc2)c1"}, {"compound_id": 3199617, "pref_name": "A-METHYLCINNAMIC ACID", "inchikey": "XNCRUNXWPDJHGV-BQYQJAHWSA-N", "inchi": "InChI=1/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)", "smiles": "O=C(O)C(=CC=1C=CC=CC1)C"}, {"compound_id": 3216626, "pref_name": "2-HYDROXY-3-(PHOSPHONOOXY)PROPYL MYRISTATE", "inchikey": "FAZBDRGXCKPVJU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)", "smiles": "O=C(OCC(O)COP(=O)(O)O)CCCCCCCCCCCCC"}, {"compound_id": 3231549, "pref_name": "ESTRA-1,3,5(10),7-TETRAENE-3,17\u00df-DIOL", "inchikey": "NLLMJANWPUQQTA-UBDQQSCGSA-N", "inchi": "InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3", "smiles": "C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3208646, "pref_name": "DAPHNORETIN", "inchikey": "JRHMMVBOTXEHGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3", "smiles": "COC1=C(O)C=C2OC(=O)C(OC3=CC4=C(C=CC(=O)O4)C=C3)=CC2=C1"}, {"compound_id": 3457788, "pref_name": "2-AMINO-5-(2-(2-CHLOROBENZYLOXY)-4-OXOQUINAZOLIN-3(4H)-YL)-5-OXOPENTANOIC ACID", "inchikey": "SVMWSDNUTWEJFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClN3O5/c21-14-7-3-1-5-12(14)11-29-20-23-16-8-4-2-6-13(16)18(26)24(20)17(25)10-9-15(22)19(27)28/h1-8,15H,9-11,22H2,(H,27,28)", "smiles": "NC(CCC(=O)N1C(=Nc2ccccc2C1=O)OCc3ccccc3Cl)C(=O)O"}, {"compound_id": 3239547, "pref_name": "D-HOMOSERINE", "inchikey": "UKAUYVFTDYCKQA-GSVOUGTGSA-N", "inchi": "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1", "smiles": "N[C@H](CCO)C(O)=O"}, {"compound_id": 3252321, "pref_name": "2-[[1-(4-AMINOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-5-[[2-[[1-(4-AMINOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-4-HYDROXYBENZOYL]AMINO]BENZOIC ACID", "inchikey": "MKBSTXWFJZHRPL-UHFFFAOYSA-N", "inchi": "InChI=1/C34H29N11O6/c1-17-29(32(48)44(42-17)22-8-3-19(35)4-9-22)40-38-27-14-7-21(15-26(27)34(50)51)37-31(47)25-13-12-24(46)16-28(25)39-41-30-18(2)43-45(33(30)49)23-10-5-20(36)6-11-23/h3-16,29-30,46H,35-36H2,1-2H3,(H,37,47)(H,50,51)", "smiles": "O=C(O)C1=CC(=CC=C1N=NC2C(=O)N(N=C2C)C3=CC=C(N)C=C3)NC(=O)C4=CC=C(O)C=C4N=NC5C(=O)N(N=C5C)C6=CC=C(N)C=C6"}, {"compound_id": 3233475, "pref_name": "TRISODIUM 1-AMINO-4-[[3-[[4-CHLORO-6-[(SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2,4,6-TRIMETHYL-5-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "GWZGQKXBZOLBKS-UHFFFAOYSA-K", "inchi": "InChI=1/C32H26ClN7O11S3.3Na/c1-13-25(35-19-12-21(53(46,47)48)24(34)23-22(19)27(41)16-8-4-5-9-17(16)28(23)42)14(2)29(54(49,50)51)15(3)26(13)37-32-39-30(33)38-31(40-32)36-18-10-6-7-11-20(18)52(43,44)45;;;/h4-12,35H,34H2,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,36,37,38,39,40);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=C(C(NC=5N=C(Cl)N=C(N5)NC=6C=CC=CC6S(=O)(=O)[O-])=C(C(=C4C)S(=O)(=O)[O-])C)C)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3242624, "pref_name": "1,2-ETHANEDIAMINE, N-METHYL-", "inchikey": "KFIGICHILYTCJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3", "smiles": "C[NH2+]CC[NH3+]"}, {"compound_id": 3229976, "pref_name": "PHENOL, 4-AMINO-3-FLUORO-", "inchikey": "MNPLTKHJEAFOCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6FNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2", "smiles": "Nc1ccc(O)cc1F"}, {"compound_id": 3254725, "pref_name": "1,1-SULFINYLBIS(2-CHLOROETHANE)", "inchikey": "NOMHBBFEJSVGSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8Cl2OS/c5-1-3-8(7)4-2-6/h1-4H2", "smiles": "ClCC[S](=O)CCCl"}, {"compound_id": 3224731, "pref_name": "3,4-DIHYDRO-2,2,4,7-TETRAMETHYL-2H-QUINOLINE-1-ETHANOL", "inchikey": "DICAWUKDDRKZDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H23NO/c1-11-5-6-13-12(2)10-15(3,4)16(7-8-17)14(13)9-11/h5-6,9,12,17H,7-8,10H2,1-4H3", "smiles": "OCCN1C2=CC(=CC=C2C(C)CC1(C)C)C"}, {"compound_id": 3439360, "pref_name": "5',7'-DIBROMO-3-CHLORO-1-(2-METHYLPHENYL)-4HSPIRO[AZETIDINE-2,-3'-INDOLE]-2',4(1'H)-DIONE", "inchikey": "XACVYHKHKIKAHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Br2ClN2O2/c1-8-4-2-3-5-12(8)22-15(23)14(20)17(22)10-6-9(18)7-11(19)13(10)21-16(17)24/h2-7,14H,1H3,(H,21,24)", "smiles": "Cc1ccccc1N2C(=O)C(Cl)C23C(=O)Nc4c(Br)cc(Br)cc34"}, {"compound_id": 2319785, "pref_name": "TIRATRICOL", "inchikey": "UOWZUVNAGUAEQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)", "smiles": "O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1"}, {"compound_id": 3453911, "pref_name": "METHYL 2-(3-(3,5-DIMETHYLPHENOXY)PHENYL)-2-METHOXYACETATE", "inchikey": "LUZMGVLGNQRYJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O4/c1-12-8-13(2)10-16(9-12)22-15-7-5-6-14(11-15)17(20-3)18(19)21-4/h5-11,17H,1-4H3", "smiles": "COC(C(=O)OC)c1cccc(Oc2cc(C)cc(C)c2)c1"}, {"compound_id": 3232492, "pref_name": "(4-CHLORO-2-TETRADECYLPHENOXY)ACETYL CHLORIDE", "inchikey": "VPBWHKSVCFGLLI-UHFFFAOYSA-N", "inchi": "InChI=1/C22H34Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-17-20(23)15-16-21(19)26-18-22(24)25/h15-17H,2-14,18H2,1H3", "smiles": "O=C(Cl)COC1=CC=C(Cl)C=C1CCCCCCCCCCCCCC"}, {"compound_id": 3253058, "pref_name": "2-(2-METHOXYPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "LVANXZXLJHUWEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c1-18-13-10-6-5-9-12(13)15-17-16-14(19-15)11-7-3-2-4-8-11/h2-10H,1H3", "smiles": "COc1c(cccc1)c1nnc(o1)c1ccccc1"}, {"compound_id": 3261129, "pref_name": "BREVETOXIN 2", "inchikey": "LYTCVQQGCSNFJU-FGRVLNGBSA-N", "inchi": "InChI=1/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/s2", "smiles": "[H][C@]12C[C@@]3([H])O[C@H](CC(=C)C=O)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)CC=C/[C@@]1([H])O2"}, {"compound_id": 3214315, "pref_name": "1-HYDROXY-5-METHYLHEXAN-3-ONE", "inchikey": "WTRMKGBQLQHANW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-6(2)5-7(9)3-4-8/h6,8H,3-5H2,1-2H3", "smiles": "CC(C)CC(=O)CCO"}, {"compound_id": 3460092, "pref_name": "N-(3-HYDROXYPHENYL)-2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)PROPANAMIDE", "inchikey": "IRBAUXCXJGRVPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O4/c1-8(16-9(2)14-7-12(16)17(20)21)13(19)15-10-4-3-5-11(18)6-10/h3-8,18H,1-2H3,(H,15,19)", "smiles": "CC(C(=O)Nc1cccc(O)c1)n2c(C)ncc2[N+](=O)[O-]"}, {"compound_id": 3435020, "pref_name": "N5-BENZYL-3-((4-CHLOROPHENYLSULFONYL)METHYL)-N4-(2-METHOXYETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "NCPDKNNLMCROJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN3O6S/c1-31-12-11-24-21(27)19-18(14-33(29,30)17-9-7-16(23)8-10-17)26-32-20(19)22(28)25-13-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,24,27)(H,25,28)", "smiles": "COCCNC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3200538, "pref_name": "ETHANONE, 1-(2,4-DIHYDROXYPHENYL)-", "inchikey": "SULYEHHGGXARJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3", "smiles": "CC(=O)c1c(O)cc(O)cc1"}, {"compound_id": 3257039, "pref_name": "METHYL (2S-CIS)-6,6-DIBROMO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE", "inchikey": "WCUKSITUCKMDKL-MHTLYPKNSA-N", "inchi": "InChI=1/C9H11Br2NO3S/c1-8(2)4(5(13)15-3)12-6(14)9(10,11)7(12)16-8/h4,7H,1-3H3", "smiles": "O=C(OC)C1N2C(=O)C(Br)(Br)C2SC1(C)C"}, {"compound_id": 3440539, "pref_name": "ETHYL PICOLINATE", "inchikey": "FQYYIPZPELSLDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1ccccn1"}, {"compound_id": 3241870, "pref_name": "ETHYL 1-(6-AMINO-9H-PURIN-9-YL)-1-DEOXY-\u00df-D-RIBOFURANURONATE MONOHYDROCHLORIDE", "inchikey": "ZVHKBPIFLBGJIL-RZDNRXEISA-N", "inchi": "InChI=1/C12H15N5O5.ClH/c1-2-21-12(20)8-6(18)7(19)11(22-8)17-4-16-5-9(13)14-3-15-10(5)17;/h3-4,6-8,11,18-19H,2H2,1H3,(H2,13,14,15);1H", "smiles": "Cl.O=C(OCC)C1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O"}, {"compound_id": 3212227, "pref_name": "HYDROGEN 3,6-BIS(DIETHYLAMINO)-9-(2,4-DISULPHONATOPHENYL)XANTHYLIUM", "inchikey": "ADJQRGWIRUKLEE-UHFFFAOYSA-L", "inchi": "InChI=1/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p-1", "smiles": "O=S(=O)([O-])C=1C=CC(C=2C=3C=CC(=CC3[O+]=C4C=C(C=CC42)N(CC)CC)N(CC)CC)=C(C1)S(=O)(=O)[O-]"}, {"compound_id": 3435768, "pref_name": "N'-(4-(PYRIDIN-2-YLAMINO)-6-(M-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "NPRZXSCXWSKADW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N9O/c1-14-5-4-6-16(13-14)24-19-26-20(25-17-7-2-3-10-23-17)28-21(27-19)30-29-18(31)15-8-11-22-12-9-15/h2-13H,1H3,(H,29,31)(H3,23,24,25,26,27,28,30)", "smiles": "Cc1cccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2)c1"}, {"compound_id": 2126862, "pref_name": "GLUFOSFAMIDE", "inchikey": "PSVUJBVBCOISSP-SPFKKGSWSA-N", "inchi": "InChI=1S/C10H21Cl2N2O7P/c11-1-3-13-22(19,14-4-2-12)21-10-9(18)8(17)7(16)6(5-15)20-10/h6-10,15-18H,1-5H2,(H2,13,14,19)/t6-,7-,8+,9-,10+/m1/s1", "smiles": "O=P(NCCCl)(NCCCl)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3219327, "pref_name": "PENTANE-1,5-DIYL DIACETATE", "inchikey": "PIJBVCVBCQOWMM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O4/c1-8(10)12-6-4-3-5-7-13-9(2)11/h3-7H2,1-2H3", "smiles": "O=C(OCCCCCOC(=O)C)C"}, {"compound_id": 3215074, "pref_name": "ESERIDINE", "inchikey": "CNBHDDBNEKKMJH-WUJWULDRSA-N", "inchi": "InChI=1/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)", "smiles": "CNC(=O)Oc1ccc2c(c1)[C@]3(C)CCN(C)OC3N2C"}, {"compound_id": 3216796, "pref_name": "DIETHYL 2,2'-[(2,2,4-TRIMETHYLHEXANE-1,6-DIYL)BIS(IMINOCARBONYL)]DIACETOACETATE", "inchikey": "DZZVAZUMCSLYLL-UHFFFAOYSA-N", "inchi": "InChI=1/C23H38N2O8/c1-8-32-21(30)17(15(4)26)19(28)24-11-10-14(3)12-23(6,7)13-25-20(29)18(16(5)27)22(31)33-9-2/h14,17-18H,8-13H2,1-7H3,(H,24,28)(H,25,29)", "smiles": "O=C(OCC)C(C(=O)NCCC(C)CC(C)(C)CNC(=O)C(C(=O)OCC)C(=O)C)C(=O)C"}, {"compound_id": 3224575, "pref_name": "N-ALLYLMETHACRYLAMIDE", "inchikey": "GROXSGRIVDMIEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO/c1-4-5-8-7(9)6(2)3/h4H,1-2,5H2,3H3,(H,8,9)", "smiles": "CC(=C)C(=O)NCC=C"}, {"compound_id": 3232321, "pref_name": "2-TERT-BUTYLOXYCYCLOHEXAN-1-OL", "inchikey": "ZJLNOFGIRHSFLR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-10(2,3)12-9-7-5-4-6-8(9)11/h8-9,11H,4-7H2,1-3H3", "smiles": "OC1CCCCC1OC(C)(C)C"}, {"compound_id": 3436281, "pref_name": "2-[3-MORPHOLIN-4-YLPROPYL)-6-PHENYL-4-PYRIDIN-2-YLMETHYL-2H-PYRIDAZIN-3-ONE", "inchikey": "LYUDFXMLCNAOAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N4O2/c28-23-20(17-21-9-4-5-10-24-21)18-22(19-7-2-1-3-8-19)25-27(23)12-6-11-26-13-15-29-16-14-26/h1-5,7-10,18H,6,11-17H2", "smiles": "O=C1N(CCCN2CCOCC2)N=C(C=C1Cc3ccccn3)c4ccccc4"}, {"compound_id": 3255776, "pref_name": "2-(DIMETHYLAMINO)-2-PHENYLBUTYRIC ACID", "inchikey": "HORDSXJPSRJTJV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO2/c1-4-12(11(14)15,13(2)3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,14,15)", "smiles": "O=C(O)C(C=1C=CC=CC1)(N(C)C)CC"}, {"compound_id": 3255761, "pref_name": "4-P-TOLUOYLBUTYRIC ACID", "inchikey": "MCWLCBLXRSXGTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-9-5-7-10(8-6-9)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)", "smiles": "Cc1ccc(cc1)C(=O)CCCC(=O)O"}, {"compound_id": 3192881, "pref_name": "MELEZITOSE", "inchikey": "QWIZNVHXZXRPDR-WSCXOGSTSA-N", "inchi": "InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1", "smiles": "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O"}, {"compound_id": 3222598, "pref_name": "LEVOISOPROTERENOL", "inchikey": "JWZZKOKVBUJMES-NSHDSACASA-N", "inchi": "InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1", "smiles": "CC(C)NC[C@H](O)c1ccc(O)c(O)c1"}, {"compound_id": 3449771, "pref_name": "O-ETHYL-N-(3-(4-(M-TOLYLOXY)PHENOXY)PROPYL)HYDROXYLAMINE", "inchikey": "AOZGKMUNIVXCHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3/c1-3-21-19-12-5-13-20-16-8-10-17(11-9-16)22-18-7-4-6-15(2)14-18/h4,6-11,14,19H,3,5,12-13H2,1-2H3", "smiles": "CCONCCCOc1ccc(Oc2cccc(C)c2)cc1"}, {"compound_id": 3204189, "pref_name": "2-METHYLOXIRANE-2-CARBALDEHYDE", "inchikey": "ARDBEZFTUVBDOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6O2/c1-4(2-5)3-6-4/h2H,3H2,1H3", "smiles": "O=CC1(OC1)C"}, {"compound_id": 3458193, "pref_name": "(S)-2-[2-(4-METHOXY-PHENYL)-ACETYLAMINO]-N-{(S)-1-PENTYLCARBAMOYL-2-[4-((R)-1,1,3-TRIOXO-1LAMBDA*6*-ISOTHIAZOLIDIN-5-YL)-PHENYL]-ETHYL}-3-PHENYL-PROPIONAMIDE", "inchikey": "DTDNFGWSHQCKPC-RWSKJCERSA-N", "inchi": "InChI=1S/C35H42N4O7S/c1-3-4-8-19-36-34(42)29(21-25-11-15-27(16-12-25)31-23-33(41)39-47(31,44)45)38-35(43)30(20-24-9-6-5-7-10-24)37-32(40)22-26-13-17-28(46-2)18-14-26/h5-7,9-18,29-31H,3-4,8,19-23H2,1-2H3,(H,36,42)(H,37,40)(H,38,43)(H,39,41)/t29-,30-,31+/m0/s1", "smiles": "CCCCCNC(=O)[C@H](Cc1ccc(cc1)[C@H]2CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccc(OC)cc4"}, {"compound_id": 3258525, "pref_name": "BENZAMIDE, N-ETHYL-4-METHOXY-", "inchikey": "KIOWCVBPJXEJLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12)", "smiles": "O=C(c1ccc(OC)cc1)NCC"}, {"compound_id": 3217907, "pref_name": "N,N,2-TRIMETHYLPROPANE-1,3-DIAMINE", "inchikey": "DAMJSIMZZSEQRD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16N2/c1-6(4-7)5-8(2)3/h6H,4-5,7H2,1-3H3", "smiles": "NCC(C)CN(C)C"}, {"compound_id": 2322340, "pref_name": "SODELGLITAZAR", "inchikey": "ZUGQWAYOWCBWGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)", "smiles": "Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3F)nc2C)ccc1OC(C)(C)C(=O)O"}, {"compound_id": 3436727, "pref_name": "N'-(4-CHLOROBENZYLIDENE)-4-METHYLBENZOHYDRAZIDE", "inchikey": "NRWQQRUMXPWHTJ-LICLKQGHSA-N", "inchi": "InChI=1S/C15H13ClN2O/c1-11-2-6-13(7-3-11)15(19)18-17-10-12-4-8-14(16)9-5-12/h2-10H,1H3,(H,18,19)/b17-10+", "smiles": "Cc1ccc(cc1)C(=O)N\\N=C\\c2ccc(Cl)cc2"}, {"compound_id": 3209479, "pref_name": "1-CHLORO-2-BROMOETHANE", "inchikey": "IBYHHJPAARCAIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2", "smiles": "ClCCBr"}, {"compound_id": 3449348, "pref_name": "2-(4-BROMOPHENYL)-7-METHYL-4H-PYRAZOLO[1,5-C][1,3,5]THIADIAZIN-4-ONE", "inchikey": "RPFOEIPIBMQULF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8BrN3OS/c1-7-6-10-14-11(18-12(17)16(10)15-7)8-2-4-9(13)5-3-8/h2-6H,1H3", "smiles": "Cc1cc2N=C(SC(=O)n2n1)c3ccc(Br)cc3"}, {"compound_id": 3236391, "pref_name": "4-OXOPENT-2-EN-2-OIC ACID", "inchikey": "XGTKSWVCNVUVHG-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)", "smiles": "O=C(O)C=CC(=O)C"}, {"compound_id": 3449137, "pref_name": "1-(4-CHLOROPHENYL)-6-METHYL-3-(5-(3-(TRIFLUOROMETHYL)PHENYLAMINO)-1,3,4-OXADIAZOL-2-YL)PYRIDAZIN-4(1H)-ONE", "inchikey": "MTUQOSFUQKCPNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClF3N5O2/c1-11-9-16(30)17(28-29(11)15-7-5-13(21)6-8-15)18-26-27-19(31-18)25-14-4-2-3-12(10-14)20(22,23)24/h2-10H,1H3,(H,25,27)", "smiles": "CC1=CC(=O)C(=NN1c2ccc(Cl)cc2)c3oc(Nc4cccc(c4)C(F)(F)F)nn3"}, {"compound_id": 3457406, "pref_name": "2-(5-AMINO-1,3,4-THIADIAZOL-2-YLTHIO)-N-(1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "CEMOZUDSZHWYLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N6OS3/c7-4-10-12-6(16-4)14-1-3(13)9-5-11-8-2-15-5/h2H,1H2,(H2,7,10)(H,9,11,13)", "smiles": "Nc1nnc(SCC(=O)Nc2nncs2)s1"}, {"compound_id": 3241520, "pref_name": "(R)-2-[4-(1,3-DIHYDRO-1-OXO-2H-ISOINDOL-2-YL)PHENYL]PROPIONIC ACID", "inchikey": "RJMIEHBSYVWVIN-LLVKDONJSA-N", "inchi": "InChI=1/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)", "smiles": "C[C@@H](C(=O)O)c1ccc(cc1)N2Cc3ccccc3C2=O"}, {"compound_id": 3429625, "pref_name": "(2R,3R,4S,5R)-2-(6-(2,4-DIFLUOROBENZYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "YMMKPOCQTLPIRC-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H17F2N5O4/c18-9-2-1-8(10(19)3-9)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)11(5-25)28-17/h1-3,6-7,11,13-14,17,25-27H,4-5H2,(H,20,21,22)/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(F)cc4F)ncnc23"}, {"compound_id": 3229641, "pref_name": "ETHYL N-ACETYL-L-TYROSINATE", "inchikey": "SKAWDTAMLOJQNK-LBPRGKRZSA-N", "inchi": "InChI=1/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)", "smiles": "O=C(OCC)C(NC(=O)C)CC1=CC=C(O)C=C1"}, {"compound_id": 3457534, "pref_name": "4-ETHYL-N-(4-METHYLBENZYL)ANILINE", "inchikey": "RANBQUSKDOSQIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N/c1-3-14-8-10-16(11-9-14)17-12-15-6-4-13(2)5-7-15/h4-11,17H,3,12H2,1-2H3", "smiles": "CCc1ccc(NCc2ccc(C)cc2)cc1"}, {"compound_id": 2124932, "pref_name": "PENTAGASTRIN", "inchikey": "NEYNJQRKHLUJRU-DZUOILHNSA-N", "inchi": "InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O"}, {"compound_id": 3434281, "pref_name": "CALLICARPENAL", "inchikey": "MPWIIQYWQOBNKS-UGUYLWEFSA-N", "inchi": "InChI=1S/C16H26O/c1-12-6-5-7-14-15(12,3)9-8-13(2)16(14,4)10-11-17/h6,11,13-14H,5,7-10H2,1-4H3/t13-,14+,15+,16+/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)CC=O"}, {"compound_id": 3229825, "pref_name": "2-[[6-[1-[4-(2-AMINO-2-OXOETHYL)PHENOXY]-3-(PROPAN-2-YLAMINO)PROPAN-2-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBONYL]AMINO]ACETIC ACID  (ATENOLOL MET 22 - 499)", "inchikey": "DATXZUHRURDAEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H33N3O10/c1-11(2)24-8-14(10-33-13-5-3-12(4-6-13)7-15(23)26)34-22-19(31)17(29)18(30)20(35-22)21(32)25-9-16(27)28/h3-6,11,14,17-20,22,24,29-31H,7-10H2,1-2H3,(H2,23,26)(H,25,32)(H,27,28)", "smiles": "O(c1ccc(CC(N)=O)cc1)CC(CNC(C)C)OC2OC(C(NCC(O)=O)=O)C(O)C(O)C2O"}, {"compound_id": 3232423, "pref_name": "3,5-DIMETHYLISOXAZOLE", "inchikey": "FICAQKBMCKEFDI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3", "smiles": "N=1OC(=CC1C)C"}, {"compound_id": 3449975, "pref_name": "(Z)-1-[ALPHA-(TERT-BUTYL)-4-CHLOROCINNAMOYL]IMIDAZOLE", "inchikey": "DHCKGGFLMNQVCH-GXDHUFHOSA-N", "inchi": "InChI=1S/C16H17ClN2O/c1-16(2,3)14(15(20)19-9-8-18-11-19)10-12-4-6-13(17)7-5-12/h4-11H,1-3H3/b14-10+", "smiles": "CC(C)(C)\\C(=C\\c1ccc(Cl)cc1)\\C(=O)n2ccnc2"}, {"compound_id": 3228429, "pref_name": "BUTANOIC ACID, 3-OXO-2-(PHENYLMETHYLENE)-, ETHYL ESTER", "inchikey": "AYZGINZXVVKWKV-XFXZXTDPSA-N", "inchi": "InChI=1S/C13H14O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9-", "smiles": "CCOC(=O)C(=C/c1ccccc1)C(C)=O"}, {"compound_id": 3460085, "pref_name": "1-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)-3-(P-TOLYLAMINO)PROPAN-2-ONE", "inchikey": "MAOIRSRZBRTZFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O3/c1-10-3-5-12(6-4-10)15-7-13(19)8-17-9-14(18(20)21)16-11(17)2/h3-6,9,15H,7-8H2,1-2H3", "smiles": "Cc1ccc(NCC(=O)Cn2cc(nc2C)[N+](=O)[O-])cc1"}, {"compound_id": 3208157, "pref_name": "S-[2-(ETHYLSULPHINYL)ETHYL] O,O-DIMETHYL PHOSPHORODITHIOATE", "inchikey": "UILALIJMTSYZSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15O3PS3/c1-4-13(7)6-5-12-10(11,8-2)9-3/h4-6H2,1-3H3", "smiles": "CC[S](=O)CCS[P](=S)(OC)OC"}, {"compound_id": 3195167, "pref_name": "3-[2-[4-(6-FLUORO-2-HYDROXY-1,2-BENZOXAZOL-2-IUM-3-YL)PIPERIDIN-1-YL]ETHYL]-2,9-DIMETHYL-6,7,8,9-TETRAHYDROPYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "OQVDRRZXNOKBIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30FN4O3/c1-15-4-3-10-28-23(15)26-16(2)19(24(28)30)9-13-27-11-7-17(8-12-27)22-20-6-5-18(25)14-21(20)32-29(22)31/h5-6,14-15,17,31H,3-4,7-13H2,1-2H3/q+1", "smiles": "CC1CCCn2c1nc(C)c(CCN1CCC(CC1)c1c3ccc(cc3[o+]n1O)F)c2=O"}, {"compound_id": 3429048, "pref_name": "4-[3-(2,4-DICHLORO-BENZOYL)-THIOUREIDO]-BENZENESULFONAMIDE ", "inchikey": "ASZJDTFIBZKMPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2N3O3S2/c15-8-1-6-11(12(16)7-8)13(20)19-14(23)18-9-2-4-10(5-3-9)24(17,21)22/h1-7H,(H2,17,21,22)(H2,18,19,20,23)", "smiles": "NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3455099, "pref_name": "N-(4-TERT-BUTYLBENZYL)-2,4,6-TRIMETHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "JLDWDDXDELGCMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N3O/c1-13-11-14(2)18-17(13)19(24(6)23-18)20(25)22-12-15-7-9-16(10-8-15)21(3,4)5/h7-10,13-14H,11-12H2,1-6H3,(H,22,25)", "smiles": "CC1CC(C)c2c1nn(C)c2C(=O)NCc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3198386, "pref_name": "EPICAINIDE", "inchikey": "LMXFPUVUUSHCMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24)", "smiles": "CCN1CCCC1CNC(=O)C(O)(c2ccccc2)c3ccccc3"}, {"compound_id": 3259091, "pref_name": "2,2'-DITHIOBIS[N-ETHYLBENZAMIDE]", "inchikey": "IQNFPBPVAUBZGP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N2O2S2/c1-3-19-17(21)13-9-5-7-11-15(13)23-24-16-12-8-6-10-14(16)18(22)20-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22)", "smiles": "O=C(NCC)C=1C=CC=CC1SSC=2C=CC=CC2C(=O)NCC"}, {"compound_id": 3457986, "pref_name": "N-(5-(2-(5-(3-HYDROXYBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "USRBOSJESKJNOK-MAGWUSJRSA-N", "inchi": "InChI=1S/C29H23N5O5S2/c1-17-24(41-28(30-17)31-25(36)19-11-13-22(39-2)14-12-19)26(37)32-33-29-34(20-8-4-3-5-9-20)27(38)23(40-29)16-18-7-6-10-21(35)15-18/h3-16,35H,1-2H3,(H,32,37)(H,30,31,36)/b23-16-,33-29-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/S\\C(=C/c4cccc(O)c4)\\C(=O)N3c5ccccc5"}, {"compound_id": 3427115, "pref_name": "ETHYL 5-FORMYL-3-METHYL-1H-PYRROLE-2-CARBOXYLATE", "inchikey": "NJOCLQRXCADRBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c1-3-13-9(12)8-6(2)4-7(5-11)10-8/h4-5,10H,3H2,1-2H3", "smiles": "CCOC(=O)c1[nH]c(C=O)cc1C"}, {"compound_id": 3213441, "pref_name": "ISOAMYL ISOTHIOCYANATE", "inchikey": "JATNWMBUDXLMEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3", "smiles": "CC(C)CCN=C=S"}, {"compound_id": 3210857, "pref_name": "CODEINE METHYLBROMIDE", "inchikey": "MLIBORQWQWVNCO-LEPYJNQMSA-N", "inchi": "InChI=1S/C19H24NO3/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20/h4-7,12-14,18,21H,8-10H2,1-3H3/q+1/t12-,13+,14-,18-,19-/m0/s1", "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[N+](C)(C)CC[C@]314"}, {"compound_id": 3433648, "pref_name": "NONANAL", "inchikey": "GYHFUZHODSMOHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3", "smiles": "CCCCCCCCC=O"}, {"compound_id": 3430218, "pref_name": "N-(4-METHOXYPHENYL)-2-(3-METHYL-2-(3-NITROPHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "AUWVSTAGSNPSIJ-VZCXRCSSSA-N", "inchi": "InChI=1S/C19H18N4O4S/c1-22-16(11-18(24)20-13-6-8-17(27-2)9-7-13)12-28-19(22)21-14-4-3-5-15(10-14)23(25)26/h3-10,12H,11H2,1-2H3,(H,20,24)/b21-19-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3cccc(c3)[N+](=O)[O-])\\N2C)cc1"}, {"compound_id": 3430046, "pref_name": "HAPLOPINE", "inchikey": "WXPKAFIGBNLGNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,14H,1-2H3", "smiles": "COC1=C2Nc3occc3C(=C2C=CC1=O)OC"}, {"compound_id": 3455237, "pref_name": "N-(1-((6-CHLORO-5-ISOPROPOXYPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE ", "inchikey": "KRCOBXBWVLCYAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClN5O3/c1-8(2)21-10-5-9(6-15-11(10)13)7-17-4-3-14-12(17)16-18(19)20/h5-6,8H,3-4,7H2,1-2H3,(H,14,16)", "smiles": "CC(C)Oc1cc(CN2CCN/C/2=N\\[N+](=O)[O-])cnc1Cl"}, {"compound_id": 3220512, "pref_name": "4-HYDROXY-4-(3-PYRIDYL)-BUTANOIC ACID (HPBA)", "inchikey": "STZOZPPVGWNSMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)", "smiles": "C1=CC(=CN=C1)C(CCC(=O)O)O"}, {"compound_id": 3221883, "pref_name": "JATRORRHIZINE", "inchikey": "MXTLAHSTUOXGQF-UHFFFAOYSA-O", "inchi": "InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1", "smiles": "COc1c(O)cc2CC[n+]3cc4c(ccc(OC)c4OC)cc3c2c1"}, {"compound_id": 3199469, "pref_name": "HEXADECANAMIDE, N,N-DIMETHYL-", "inchikey": "UOYBMZNFJUBBNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(2)3/h4-17H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)N(C)C"}, {"compound_id": 3431351, "pref_name": "(S)-2-AMINO-1-(1H-IMIDAZOL-4-YL)-5-PHENYLPENTAN-3-ONE DIHYDROCHLORIDE", "inchikey": "OUBRQMOPGVTDJD-GXKRWWSZSA-N", "inchi": "InChI=1S/C14H17N3O.2ClH/c15-13(8-12-9-16-10-17-12)14(18)7-6-11-4-2-1-3-5-11;;/h1-5,9-10,13H,6-8,15H2,(H,16,17);2*1H/t13-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CCc2ccccc2"}, {"compound_id": 3252324, "pref_name": "6-SEC-BUTYL-2-CYCLOPENTYLPHENOL", "inchikey": "BMHWAWBPZQGJIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O/c1-3-11(2)13-9-6-10-14(15(13)16)12-7-4-5-8-12/h6,9-12,16H,3-5,7-8H2,1-2H3", "smiles": "OC=1C(=CC=CC1C2CCCC2)C(C)CC"}, {"compound_id": 3216027, "pref_name": "2-PENTENAL, 5-(METHYLTHIO)-2-[(METHYLTHIO)METHYL]-", "inchikey": "VVZWQNGEMWJSTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14OS2/c1-10-5-3-4-8(6-9)7-11-2/h4,6H,3,5,7H2,1-2H3/b8-4-", "smiles": "CSCC/C=C(CSC)/C=O"}, {"compound_id": 3454128, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-(METHOXYMETHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "YVDJQWCNFGKZNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O6S2/c1-21-7-8-4-5-24-11(8)25(19,20)17-13(18)16-12-14-9(22-2)6-10(15-12)23-3/h4-6H,7H2,1-3H3,(H2,14,15,16,17,18)", "smiles": "COCc1ccsc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3234004, "pref_name": "BIFEPROFEN", "inchikey": "UGBNNXAIXQVUOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClN2O3/c1-16(22(27)28-15-21(26)25-13-11-24(2)12-14-25)17-7-9-18(10-8-17)19-5-3-4-6-20(19)23/h3-10,16H,11-15H2,1-2H3", "smiles": "CC(C(=O)OCC(=O)N1CCN(C)CC1)c2ccc(cc2)c3ccccc3Cl"}, {"compound_id": 3196071, "pref_name": "BIS(TERT-BUTYL) 4-BUTYL-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "GFCVFEWESRMWMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35NO4/c1-10-11-12-15-16(18(23)25-20(4,5)6)13(2)22-14(3)17(15)19(24)26-21(7,8)9/h15,22H,10-12H2,1-9H3", "smiles": "CCCCC1C(=C(C)NC(=C1C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C"}, {"compound_id": 3222601, "pref_name": "CETIRIZINE N-OXIDE", "inchikey": "IVDOUUOLLFEMJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)", "smiles": "C1C[N+](CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)(CCOCC(=O)O)[O-]"}, {"compound_id": 3237379, "pref_name": "3,6-BIS(METHYLAMINO)XANTHYLIUM CHLORIDE", "inchikey": "LVTJVPFKMWROEK-UHFFFAOYSA-M", "inchi": "InChI=1/C15H15N2O.ClH/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12;/h3-9,16-17H,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].[O+]=1C=2C=C(C=CC2C=C3C=CC(=CC13)NC)NC"}, {"compound_id": 3458270, "pref_name": "N-[3-(PYRIDIN-4-YL)-5-SULFANYL-4H-1,2,4-TRIAZOL-4-YL]-2-(3,4,5-TRIMETHOXYBENZYLIDENE)HYDRAZINE CARBOTHIOAMIDE", "inchikey": "ZIXFDGWUYJKSQS-KEBDBYFISA-N", "inchi": "InChI=1S/C18H19N7O3S2/c1-26-13-8-11(9-14(27-2)15(13)28-3)10-20-22-17(29)24-25-16(21-23-18(25)30)12-4-6-19-7-5-12/h4-10H,1-3H3,(H,23,30)(H2,22,24,29)/b20-10+", "smiles": "COc1cc(\\C=N\\NC(=S)Nn2c(S)nnc2c3ccncc3)cc(OC)c1OC"}, {"compound_id": 3259445, "pref_name": "1-BROMO-2,6-DICHLOROBENZENE", "inchikey": "UWOIDOQAQPUVOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrCl2/c7-6-4(8)2-1-3-5(6)9/h1-3H", "smiles": "Clc1cccc(Cl)c1Br"}, {"compound_id": 3453710, "pref_name": "7-(5-CHLORO-3-FLUOROPYRIDIN-2-YL)-N-ISOBUTYL-6-METHOXYPYRIDO[2,3-B]PYRAZIN-8-AMINE", "inchikey": "KCYCBEILFJARDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFN5O/c1-9(2)7-22-14-12(13-11(19)6-10(18)8-23-13)17(25-3)24-16-15(14)20-4-5-21-16/h4-6,8-9H,7H2,1-3H3,(H,21,22,24)", "smiles": "COc1nc2nccnc2c(NCC(C)C)c1c3ncc(Cl)cc3F"}, {"compound_id": 3225397, "pref_name": "2-ETHYL-1-DECENE", "inchikey": "KOGYHNNTUZDGRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24/c1-4-6-7-8-9-10-11-12(3)5-2/h3-11H2,1-2H3", "smiles": "CCCCCCCCC(=C)CC"}, {"compound_id": 3435659, "pref_name": "2-ACETAMIDO-N-(5-ETHYL-1,3,4-THIADIAZOL-2-YL)ACRYLAMIDE", "inchikey": "AEGMPPONUNUHAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N4O2S/c1-4-7-12-13-9(16-7)11-8(15)5(2)10-6(3)14/h2,4H2,1,3H3,(H,10,14)(H,11,13,15)", "smiles": "CCc1nnc(NC(=O)C(=C)NC(=O)C)s1"}, {"compound_id": 2324673, "pref_name": "SUNOBINOP", "inchikey": "COTYYZPYDJKKIS-UNSFGCNMSA-N", "inchi": "InChI=1S/C26H33N3O3/c30-25-24(26(31)32)27-22-9-1-2-10-23(22)29(25)21-14-18-7-4-8-19(15-21)28(18)20-12-16-5-3-6-17(11-16)13-20/h1-2,9-10,16-21H,3-8,11-15H2,(H,31,32)/t16-,17+,18-,19+,20?,21-", "smiles": "O=C(O)c1nc2ccccc2n([C@@H]2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O"}, {"compound_id": 3222874, "pref_name": "CRYSTAL VIOLET LACTONE", "inchikey": "IPAJDLMMTVZVPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3", "smiles": "CN(C)c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C"}, {"compound_id": 3227023, "pref_name": "DICHLORPROP", "inchikey": "MZHCENGPTKEIGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)", "smiles": "CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O"}, {"compound_id": 3218223, "pref_name": "3-HYDROXYACETAMINOPHEN", "inchikey": "IPFBMHOMTSBTSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10)", "smiles": "CC(=Nc1ccc(c(c1)O)O)O"}, {"compound_id": 3236507, "pref_name": "ACETAMIDE, N-(4-AMINOPHENYL)-N-METHYL-", "inchikey": "QFELUFGHFLYZEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O/c1-7(12)11(2)9-5-3-8(10)4-6-9/h3-6H,10H2,1-2H3", "smiles": "CN(C(C)=O)c1ccc(N)cc1"}, {"compound_id": 3214266, "pref_name": "N-FLUOROBENZENESULFONIMIDE", "inchikey": "RLKHFSNWQCZBDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10FNO4S2/c13-14(19(15,16)11-7-3-1-4-8-11)20(17,18)12-9-5-2-6-10-12/h1-10H", "smiles": "FN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1"}, {"compound_id": 3233153, "pref_name": "2-NITRO-9-FLUORENONE", "inchikey": "AJEAHBZZHSLIQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7H", "smiles": "c1ccc2c(c1)c1c(C2=O)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3448201, "pref_name": "2-CHLORO-5-((2-(2-(4-CHLOROBENZYLTHIO)-1-NITROETHYLIDENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "ISZJKQYHRQOKFK-FBMGVBCBSA-N", "inchi": "InChI=1S/C18H18Cl2N4O2S/c19-15-4-1-13(2-5-15)11-27-12-16(24(25)26)18-21-7-8-23(18)10-14-3-6-17(20)22-9-14/h1-6,9,21H,7-8,10-12H2/b18-16+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\CSCc3ccc(Cl)cc3"}, {"compound_id": 3202291, "pref_name": "LINETASTINE", "inchikey": "LUOUCHOLMUUZBO-SVSXJNCISA-N", "inchi": "InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38)/b12-10+,17-11+", "smiles": "CCOC(=O)Oc1ccc(/C=C/C=C/C(=O)NCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4)cc1OC"}, {"compound_id": 3212704, "pref_name": "4-[4-(4-FLUOROPHENYL)PIPERAZIN-1-YL]BUTAN-2-ONE", "inchikey": "IVTQRSPPLVLOMK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19FN2O/c1-12(18)6-7-16-8-10-17(11-9-16)14-4-2-13(15)3-5-14/h2-5H,6-11H2,1H3", "smiles": "O=C(C)CCN1CCN(C2=CC=C(F)C=C2)CC1"}, {"compound_id": 3246236, "pref_name": "TP_7200", "inchikey": "WRULOFSXCPKNPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O/c1-4-7-9(12)6(3)11(14)8(5-2)10(7)13/h14H,4-5,12-13H2,1-3H3", "smiles": "CCc1c(N)c(C)c(O)c(CC)c1N"}, {"compound_id": 3242350, "pref_name": "5-AZACYTOSINE", "inchikey": "MFEFTTYGMZOIKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8)", "smiles": "Nc1ncnc(=O)[nH]1"}, {"compound_id": 3205020, "pref_name": "1-(4-PHENOXYPHENYL)PIPERAZINE", "inchikey": "CEDIEUVYUSGIDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18N2O/c1-2-4-15(5-3-1)19-16-8-6-14(7-9-16)18-12-10-17-11-13-18/h1-9,17H,10-13H2", "smiles": "O(C=1C=CC=CC1)C2=CC=C(C=C2)N3CCNCC3"}, {"compound_id": 2123126, "pref_name": "AZTREONAM", "inchikey": "WZPBZJONDBGPKJ-VEHQQRBSSA-N", "inchi": "InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1", "smiles": "C[C@H]1[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O"}, {"compound_id": 3447459, "pref_name": "2-NITROIMINO-1-[{(4-METHYL)TETRAHYDRO-3-FURYL}-METHYL]HEXAHYDROPYRIMIDINE", "inchikey": "PJZKIPURCBEKKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N4O3/c1-8-6-17-7-9(8)5-13-4-2-3-11-10(13)12-14(15)16/h8-9H,2-7H2,1H3,(H,11,12)", "smiles": "CC1COCC1CN2CCCN/C/2=N\\[N+](=O)[O-]"}, {"compound_id": 3219044, "pref_name": "BENZOIC ACID, 3,3'-[[4-(DIMETHYLAMINO)PHENYL]METHYLENE]BIS[6-HYDROXY-5-METHYL-", "inchikey": "JUJMADKPHJCRMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25NO6/c1-13-9-16(11-19(22(13)27)24(29)30)21(15-5-7-18(8-6-15)26(3)4)17-10-14(2)23(28)20(12-17)25(31)32/h5-12,21,27-28H,1-4H3,(H,29,30)(H,31,32)", "smiles": "CN(C)c1ccc(cc1)C(c1cc(C(=O)O)c(O)c(C)c1)c1cc(C(=O)O)c(O)c(C)c1"}, {"compound_id": 3225853, "pref_name": "(4R,5R)-9-NITRO-4,5-DIHYDROPYRENE-4,5-DIOL", "inchikey": "ZIOVZZBAVUSART-HZPDHXFCSA-N", "inchi": "InChI=1S/C16H11NO4/c18-15-10-5-1-3-8-7-12(17(20)21)9-4-2-6-11(16(15)19)14(9)13(8)10/h1-7,15-16,18-19H/t15-,16-/m1/s1", "smiles": "c1cc2cc(c3cccc4c3c2c(c1)[C@H]([C@@H]4O)O)N(=O)=O"}, {"compound_id": 3452109, "pref_name": "1-BENZYL-3-(4-METHYLPHENYL)-N-(PYRIDIN-3-YLMETHYL)-1HPYRAZOLE-5-CARBOXAMIDE", "inchikey": "VBPAXMOIPLKIKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4O/c1-18-9-11-21(12-10-18)22-14-23(24(29)26-16-20-8-5-13-25-15-20)28(27-22)17-19-6-3-2-4-7-19/h2-15H,16-17H2,1H3,(H,26,29)", "smiles": "Cc1ccc(cc1)c2cc(C(=O)NCc3cccnc3)n(Cc4ccccc4)n2"}, {"compound_id": 3460100, "pref_name": "1-(2-(4-CHLOROPHENYL)-1H-IMIDAZOL-1-YL)-3-P-TOLYLTHIOUREA", "inchikey": "LTCKGJFJTXDMGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN4S/c1-12-2-8-15(9-3-12)20-17(23)21-22-11-10-19-16(22)13-4-6-14(18)7-5-13/h2-11H,1H3,(H2,20,21,23)", "smiles": "Cc1ccc(NC(=S)Nn2ccnc2c3ccc(Cl)cc3)cc1"}, {"compound_id": 3257033, "pref_name": "BENZOIC ACID, 4-CHLORO-2-[2-(2-HYDROXY-6-SULFO-1-NAPHTHALENYL)DIAZENYL]-, STRONTIUM SALT (1:1)", "inchikey": "FDQGANWMVSWCSP-UHFFFAOYSA-L", "inchi": "InChI=1S/C17H11ClN2O6S.Sr/c18-10-2-4-13(17(22)23)14(8-10)19-20-16-12-5-3-11(27(24,25)26)7-9(12)1-6-15(16)21;/h1-8,19H,(H,22,23)(H,24,25,26);/q;+2/p-2", "smiles": "[Sr++].[O-]C(=O)C1=C(NN=C2C(=O)C=CC3=CC(=CC=C23)S([O-])(=O)=O)C=C(Cl)C=C1"}, {"compound_id": 3232553, "pref_name": "4-BROMOOCTANE", "inchikey": "FDODEDHSASFCSW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17Br/c1-3-5-7-8(9)6-4-2/h8H,3-7H2,1-2H3", "smiles": "BrC(CCC)CCCC"}, {"compound_id": 3433265, "pref_name": "2-ETHOXYETHYL 3-((6-BROMOPYRIDIN-3-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "UJAIRAWWDXJTRQ-WYMLVPIESA-N", "inchi": "InChI=1S/C15H18BrN3O3S/c1-3-21-6-7-22-15(20)12(8-17)14(23-2)19-10-11-4-5-13(16)18-9-11/h4-5,9,19H,3,6-7,10H2,1-2H3/b14-12+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(Br)nc1)\\SC)\\C#N"}, {"compound_id": 3262320, "pref_name": "6-METHYLPYRIDAZIN-3-AMINE", "inchikey": "KAZMCIGKULUUMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N3/c1-4-2-3-5(6)8-7-4/h2-3H,1H3,(H2,6,8)", "smiles": "Cc1nnc(N)cc1"}, {"compound_id": 3252988, "pref_name": "(1-PHENYLETHYL)ANISOLE", "inchikey": "PNIZXQAEXRQZJU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16O/c1-12(13-8-4-3-5-9-13)14-10-6-7-11-15(14)16-2/h3-12H,1-2H3", "smiles": "O(C=1C=CC=CC1C(C=2C=CC=CC2)C)C"}, {"compound_id": 3252143, "pref_name": "OXYFENAMATE", "inchikey": "WAFIYOULDIWAKR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)", "smiles": "O=C(OCC(O)(C=1C=CC=CC1)CC)N"}, {"compound_id": 2324881, "pref_name": "BENZYLPENICILLIN", "inchikey": "JGSARLDLIJGVTE-MBNYWOFBSA-N", "inchi": "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O"}, {"compound_id": 3215927, "pref_name": "NAPHTHYLETHANOL", "inchikey": "CDRQOYRPWJULJN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-9,13H,1H3", "smiles": "OC(C1=CC=CC=2C=CC=CC21)C"}, {"compound_id": 2123850, "pref_name": "EPOPROSTENOL SODIUM", "inchikey": "LMHIPJMTZHDKEW-XQYLJSSYSA-M", "inchi": "InChI=1S/C20H32O5.Na/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22;/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24);/q;+1/p-1/b11-10+,15-8-;/t14-,16+,17+,18+,19-;/m0./s1", "smiles": "CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)[O-])O[C@H]2C[C@H]1O.[Na+]"}, {"compound_id": 3202009, "pref_name": "5-[2-[2-(2-ETHOXY-5-HYDROXYPHENOXY)ETHYLAMINO]PROPYL]-2-METHOXYBENZENESULFONAMIDE", "inchikey": "VGTTUYQIYLNEKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O6S/c1-4-27-17-8-6-16(23)13-19(17)28-10-9-22-14(2)11-15-5-7-18(26-3)20(12-15)29(21,24)25/h5-8,12-14,22-23H,4,9-11H2,1-3H3,(H2,21,24,25)", "smiles": "CCOc1ccc(cc1OCCNC(C)Cc1ccc(c(c1)S(=O)(=O)N)OC)O"}, {"compound_id": 3232732, "pref_name": "NONA-2,6-DIEN-1-OL", "inchikey": "AMXYRHBJZOVHOL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3", "smiles": "CCC=CCCC=CCO"}, {"compound_id": 3222282, "pref_name": "GLYCINE, N-(CARBOXYMETHYL)-N-[(9,10-DIHYDRO-3,4-DIHYDROXY-9,10-DIOXO-2-ANTHRACENYL)METHYL]-", "inchikey": "PWIGYBONXWGOQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)", "smiles": "OC(=O)CN(CC(=O)O)Cc1c(O)c(O)c2C(=O)c3c(cccc3)C(=O)c2c1"}, {"compound_id": 2321450, "pref_name": "GABEXATE", "inchikey": "YKGYIDJEEQRWQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)", "smiles": "CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1"}, {"compound_id": 3456238, "pref_name": "2-AMINO-6-(2,3-DIMETHYLBUTAN-2-YL)-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "OMJPLEUBERFOAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3/c1-8(2)16(3,4)9-5-6-11-10(7-9)13(19)12(14(17)20)15(18)21-11/h5-8H,18H2,1-4H3,(H2,17,20)", "smiles": "CC(C)C(C)(C)c1ccc2OC(=C(C(=O)N)C(=O)c2c1)N"}, {"compound_id": 3194673, "pref_name": "5-METHYLHEXANAL", "inchikey": "GEKRISJWBAIIAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-7(2)5-3-4-6-8/h6-7H,3-5H2,1-2H3", "smiles": "CC(C)CCCC=O"}, {"compound_id": 3252719, "pref_name": "4'-METHOXY-4-(P-METHOXYPHENYL)BUTYROPHENONE", "inchikey": "HCSVINSPTVVFOA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20O3/c1-20-16-10-6-14(7-11-16)4-3-5-18(19)15-8-12-17(21-2)13-9-15/h6-13H,3-5H2,1-2H3", "smiles": "O=C(C1=CC=C(OC)C=C1)CCCC2=CC=C(OC)C=C2"}, {"compound_id": 3211101, "pref_name": "2-BROMO-4-METHYLPENTANE", "inchikey": "IUXIOXCOPJFKMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13Br/c1-5(2)4-6(3)7/h5-6H,4H2,1-3H3", "smiles": "BrC(C)CC(C)C"}, {"compound_id": 3252067, "pref_name": "C14 ALKYL AMIDOPROPYLBETAINE", "inchikey": "GWDAEPLWBQKRBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-21(25)23-18-16-19-24(2,3)20-22(26)27/h4-20H2,1-3H3,(H-,23,25,26,27)", "smiles": "[O-]C(C[N+](C)(C)CCCNC(CCCCCCCCCCCCCC)=O)=O"}, {"compound_id": 3440039, "pref_name": "7-BENZYLOXY-4,5-DIHYDROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "KKFDEUALOKDKRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O/c1-2-4-12(5-3-1)11-21-14-7-8-15-13(10-14)6-9-16-17-18-19-20(15)16/h1-5,7-8,10H,6,9,11H2", "smiles": "C(Oc1ccc2c(CCc3nnnn23)c1)c4ccccc4"}, {"compound_id": 3453988, "pref_name": "DAMSIN", "inchikey": "HPJYKMSFRBJOSW-JHSUYXJUSA-N", "inchi": "InChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1", "smiles": "C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1CCC3=O"}, {"compound_id": 3451951, "pref_name": "N2-(4-(BENZO[D]OXAZOL-2-YL)PHENYL)-N4-(4-METHOXYPHENYL)-6-MORPHOLINO-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "GWZIIOBXQUIBRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25N7O3/c1-35-21-12-10-20(11-13-21)29-26-31-25(32-27(33-26)34-14-16-36-17-15-34)28-19-8-6-18(7-9-19)24-30-22-4-2-3-5-23(22)37-24/h2-13H,14-17H2,1H3,(H2,28,29,31,32,33)", "smiles": "COc1ccc(Nc2nc(Nc3ccc(cc3)c4oc5ccccc5n4)nc(n2)N6CCOCC6)cc1"}, {"compound_id": 3248021, "pref_name": "FANDOFLOXACIN", "inchikey": "AWCAUUQZTXYMPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F2N4O3/c1-24-4-6-25(7-5-24)17-9-16-13(8-15(17)22)19(27)14(20(28)29)11-26(16)18-3-2-12(21)10-23-18/h2-3,8-11H,4-7H2,1H3,(H,28,29)", "smiles": "CN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)c4ccc(F)cn4"}, {"compound_id": 3453861, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((3-FLUOROPROPOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "LEBCNTOUCADCTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19FN4O6S2/c1-24-11-8-12(25-2)18-14(17-11)19-15(21)20-28(22,23)13-10(4-7-27-13)9-26-6-3-5-16/h4,7-8H,3,5-6,9H2,1-2H3,(H2,17,18,19,20,21)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCCCF)n1"}, {"compound_id": 3446007, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-15-{[(2R,3S)-3-{[(HEXYLOXY)CARBONYL]AMINO}-2-HYDROXY-4,4-DIMETHYLPENTANOYL]OXY}-1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "LQDZFSHBXCNECS-NMHHZBEOSA-N", "inchi": "InChI=1S/C45H63NO15/c1-11-12-13-17-20-56-40(54)46-35(41(5,6)7)32(50)39(53)59-28-22-45(55)37(60-38(52)27-18-15-14-16-19-27)34-43(10,29(49)21-30-44(34,23-57-30)61-26(4)48)36(51)33(58-25(3)47)31(24(28)2)42(45,8)9/h14-16,18-19,28-30,32-35,37,49-50,55H,11-13,17,20-23H2,1-10H3,(H,46,54)/t28-,29-,30+,32+,33+,34-,35+,37-,43+,44-,45+/m0/s1", "smiles": "CCCCCCOC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)C(C)(C)C"}, {"compound_id": 3432214, "pref_name": "2-BROMO-1H-PHENALEN-1-ONE ", "inchikey": "ZGECPZHXUNAVFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7BrO/c14-11-7-9-5-1-3-8-4-2-6-10(12(8)9)13(11)15/h1-7H", "smiles": "BrC1=Cc2cccc3cccc(C1=O)c23"}, {"compound_id": 3459921, "pref_name": "7'-AMINO-1-(3-BROMOPROPYL)-2,2',4'-TRIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE", "inchikey": "DVHZRTZHRSKWKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrN5O4/c19-6-3-7-24-11-5-2-1-4-9(11)18(16(24)26)10(8-20)13(21)28-15-12(18)14(25)22-17(27)23-15/h1-2,4-5H,3,6-7,21H2,(H2,22,23,25,27)", "smiles": "NC1=C(C#N)C2(C(=O)N(CCCBr)c3ccccc23)C4=C(NC(=O)NC4=O)O1"}, {"compound_id": 3426927, "pref_name": "3-(3,4-DIMETHOXY-PHENYL)-1-PHENYL-PROPENONE ", "inchikey": "LSHZPTCZLWATBZ-CSKARUKUSA-N", "inchi": "InChI=1S/C17H16O3/c1-19-16-11-9-13(12-17(16)20-2)8-10-15(18)14-6-4-3-5-7-14/h3-12H,1-2H3/b10-8+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccccc2)cc1OC"}, {"compound_id": 3248571, "pref_name": "TRIOSTIN A", "inchikey": "GULVULFEAVZHHC-SZZROTLHSA-N", "inchi": "InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/t27-,28-,35+,36+,37+,38+,39-,40-/m0/s1", "smiles": "C[C@H]1C(=O)N([C@@H]2CSSC[C@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)c3cnc4ccccc4n3)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)c5cnc6ccccc6n5)C)C)C"}, {"compound_id": 3459920, "pref_name": "7'-AMINO-1-(2-BROMOETHYL)-2,2',4'-TRIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE", "inchikey": "VFWKTZLWMUMEQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12BrN5O4/c18-5-6-23-10-4-2-1-3-8(10)17(15(23)25)9(7-19)12(20)27-14-11(17)13(24)21-16(26)22-14/h1-4H,5-6,20H2,(H2,21,22,24,26)", "smiles": "NC1=C(C#N)C2(C(=O)N(CCBr)c3ccccc23)C4=C(NC(=O)NC4=O)O1"}, {"compound_id": 3246380, "pref_name": "N-DEMETHYL OLANZAPINE", "inchikey": "FHPIXVHJEIZKJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4S/c1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11/h2-5,10,17,19H,6-9H2,1H3", "smiles": "Cc1cc2c(Nc3ccccc3N=C2N2CCNCC2)s1"}, {"compound_id": 3430318, "pref_name": 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"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](C[C@H](CO)[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)OO[C@H]4O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)C(O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3452190, "pref_name": "4-{4-[3-(2,4-DIHYDROXY-PHENYL)-ACRYLOYL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "KGWRCTADJJZBCH-XYOKQWHBSA-N", "inchi": "InChI=1S/C24H17NO5/c26-18-11-7-16(22(28)13-18)8-12-21(27)15-5-9-17(10-6-15)25-20-14-24(29)30-23-4-2-1-3-19(20)23/h1-14,25-26,28H/b12-8+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2ccc(NC3=CC(=O)Oc4ccccc34)cc2)c(O)c1"}, {"compound_id": 3448489, "pref_name": "(Z)-(4-CHLOROPHENYL)(2-((4-(TRIFLUOROMETHOXY)PHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "SMAMRVZJSUNADA-MEFGMAGPSA-N", "inchi": "InChI=1S/C22H17ClF3NO3/c1-28-27-21(15-6-8-17(23)9-7-15)20-5-3-2-4-16(20)14-29-18-10-12-19(13-11-18)30-22(24,25)26/h2-13H,14H2,1H3/b27-21-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2COc3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3242016, "pref_name": "CYCLOPROPANECARBONYL CHLORIDE", "inchikey": "ZOOSILUVXHVRJE-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5ClO/c5-4(6)3-1-2-3/h3H,1-2H2", "smiles": "O=C(Cl)C1CC1"}, {"compound_id": 3242466, "pref_name": "9,12-OCTADECADIENOIC ACID (9Z,12Z)-, ISOOCTYL ESTER", "inchikey": "SHJGZTHMRQYWME-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(27)28-24-21-18-19-22-25(2)3/h8-9,11-12,25H,4-7,10,13-24H2,1-3H3/b9-8-,12-11-", "smiles": "CCCCC/C=CC/C=CCCCCCCCC(=O)OCCCCCC(C)C"}, {"compound_id": 3212149, "pref_name": "1-CYCLOHEXYL-3-(2-METHYL-4-QUINOLYL)UREA", "inchikey": "BDXWQASIPDHNBR-UHFFFAOYSA-N", "inchi": "InChI=1/C17H21N3O/c1-12-11-16(14-9-5-6-10-15(14)18-12)20-17(21)19-13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8H2,1H3,(H2,18,19,20,21)", "smiles": "O=C(NC1=CC(=NC=2C=CC=CC21)C)NC3CCCCC3"}, {"compound_id": 3215872, "pref_name": "VERSETAMIDE", "inchikey": 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"(1S,2S,4S,5S,6S,7R,8R,9R,12R)-8-ACETYL-4,6-BIS(ACETYLOXY)-7-(BENZOYLOXY)-2,12-DIHYDROXY-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-YL BENZOATE", "inchikey": "FDRMLGOOYGOYRP-VQDRUZKSSA-N", "inchi": "InChI=1S/C34H38O12/c1-18(35)24-25-26(38)34(46-31(25,4)5)32(6,41)17-23(42-19(2)36)27(43-29(39)21-13-9-7-10-14-21)33(34,45-20(3)37)28(24)44-30(40)22-15-11-8-12-16-22/h7-16,23-28,38,41H,17H2,1-6H3/t23-,24+,25+,26+,27-,28+,32-,33+,34-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2O)[C@H]([C@@H](OC(=O)c4ccccc4)[C@]3(OC(=O)C)[C@H]1OC(=O)c5ccccc5)C(=O)C"}, {"compound_id": 3429542, "pref_name": "1-(2-BROMOETHYL)-1H-INDOLE-2,3-DIONE ", "inchikey": "SJALPCXFOSGNST-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrNO2/c11-5-6-12-8-4-2-1-3-7(8)9(13)10(12)14/h1-4H,5-6H2", "smiles": "BrCCN1C(=O)C(=O)c2ccccc12"}, {"compound_id": 3216984, "pref_name": "MELAGATRAN", "inchikey": "DKWNMCUOEDMMIN-PKOBYXMFSA-N", "inchi": 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"inchikey": "UBOIMZIXNXGQOH-UHFFFAOYSA-N", "inchi": "InChI=1/C27H34F2O7/c1-6-22(33)34-13-20(32)27-21(35-23(2,3)36-27)11-15-16-10-18(28)17-9-14(30)7-8-24(17,4)26(16,29)19(31)12-25(15,27)5/h7-9,15-16,18-19,21,31H,6,10-13H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC5OC(OC5(C(=O)COC(=O)CC)C4(C)CC(O)C32F)(C)C)C"}, {"compound_id": 3206839, "pref_name": "7 ALPHA-METHYLESTRONE", "inchikey": "JUAJXSMWFOFDFC-MNHDCVOLSA-N", "inchi": "InChI=1S/C19H24O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h3-4,10-11,15-16,18,20H,5-9H2,1-2H3/t11-,15-,16+,18-,19+/m1/s1", "smiles": "C[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@H]13"}, {"compound_id": 3252343, "pref_name": "TERT-BUTYL 1H-IMIDAZOLE-1-CARBOXYLATE", "inchikey": "MTBKGWHHOBJMHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-5-4-9-6-10/h4-6H,1-3H3", "smiles": "CC(C)(C)OC(=O)n1ccnc1"}, {"compound_id": 3248768, "pref_name": "4-PIPERIDINECARBOXAMIDE", "inchikey": "DPBWFNDFMCCGGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9)", "smiles": "O=C(N)C1CCNCC1"}, {"compound_id": 2319247, "pref_name": "DIFLOMOTECAN", "inchikey": "LFQCJSBXBZRMTN-OAQYLSRUSA-N", "inchi": "InChI=1S/C21H16F2N2O4/c1-2-21(28)7-18(26)29-9-12-13(21)5-17-19-11(8-25(17)20(12)27)3-10-4-14(22)15(23)6-16(10)24-19/h3-6,28H,2,7-9H2,1H3/t21-/m1/s1", "smiles": "CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1"}, {"compound_id": 2125201, "pref_name": "SAPROPTERIN DIHYDROCHLORIDE", "inchikey": "RKSUYBCOVNCALL-NTVURLEBSA-N", "inchi": "InChI=1S/C9H15N5O3.2ClH/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;;/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);2*1H/t3-,4+,6-;;/m0../s1", "smiles": "C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1.Cl.Cl"}, {"compound_id": 3211890, "pref_name": "2,6-BIS(O-CHLOROBENZYLIDENE)CYCLOHEXAN-1-ONE", "inchikey": "QLOHWWSWUAXAGS-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16Cl2O/c21-18-10-3-1-6-14(18)12-16-8-5-9-17(20(16)23)13-15-7-2-4-11-19(15)22/h1-4,6-7,10-13H,5,8-9H2", "smiles": "O=C1C(=CC=2C=CC=CC2Cl)CCCC1=CC=3C=CC=CC3Cl"}, {"compound_id": 3257930, "pref_name": "3-(1-(4-AMINO-3-METHYL-5-SULPHONATOPHENYL)-1-(4-AMINO-3-SULPHONATOPHENYL)METHYLENE)CYCLOHEXA-1,4-DIENESULPHONIC ACID", "inchikey": "FWKVTXCCTRONHI-UHFFFAOYSA-L", "inchi": "InChI=1/C20H20N2O9S3/c1-11-7-14(10-18(20(11)22)34(29,30)31)19(12-3-2-4-15(8-12)32(23,24)25)13-5-6-16(21)17(9-13)33(26,27)28/h2-3,5-10H,4,21-22H2,1H3,(H,23,24,25)(H,26,27,28)(H,29,30,31)/p-2", "smiles": "O=S(=O)([O-])C1=CC(=CC=C1N)C(=C2C=CCC(=C2)S(=O)(=O)O)C=3C=C(C(N)=C(C3)S(=O)(=O)[O-])C"}, {"compound_id": 3223595, "pref_name": "3'-CHLORO-4'-METHYL(1,1'-BIPHENYL)-2-CARBOXYLIC ACID", "inchikey": "DZPMRDTXTPOSDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO2/c1-9-6-7-10(8-13(9)15)11-4-2-3-5-12(11)14(16)17/h2-8H,1H3,(H,16,17)", "smiles": "Cc1c(Cl)cc(cc1)c1ccccc1C(=O)O"}, {"compound_id": 3251522, "pref_name": "2-(2-AMINOPROPAN-2-YL)-4-[(4-FLUOROBENZYL)CARBAMOYL]-1-METHYL-6-OXO-1,6-DIHYDROPYRIMIDIN-5-YL 2,2-DIMETHYLPROPANOATE", "inchikey": "SFLZVGAVNFPWRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27FN4O4/c1-20(2,3)19(29)30-15-14(25-18(21(4,5)23)26(6)17(15)28)16(27)24-11-12-7-9-13(22)10-8-12/h7-10H,11,23H2,1-6H3,(H,24,27)", "smiles": "Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(OC(=O)C(C)(C)C)c1=O)C(C)(C)N"}, {"compound_id": 3251537, "pref_name": "1,1,1-TRIMETHYL-N-[(TRIMETHYLSILYL)OXY]SILYLAMINE", "inchikey": "ZAEUMMRLGAMWKE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H19NOSi2/c1-9(2,3)7-8-10(4,5)6/h7H,1-6H3", "smiles": "O(N[Si](C)(C)C)[Si](C)(C)C"}, {"compound_id": 3230854, "pref_name": "METHYLMERCURY BENZOATE", "inchikey": "WKDZZKIPDBZSRW-UHFFFAOYSA-M", "inchi": "InChI=1/C7H6O2.CH3.Hg/c8-7(9)6-4-2-1-3-5-6;;/h1-5H,(H,8,9);1H3;/q;;+1/p-1/rC7H6O2.CH3Hg/c8-7(9)6-4-2-1-3-5-6;1-2/h1-5H,(H,8,9);1H3/q;+1/p-1", "smiles": "C[Hg+].[O-]C(=O)c1ccccc1"}, {"compound_id": 2324360, "pref_name": "DEXMECAMYLAMINE", "inchikey": "IMYZQPCYWPFTAG-NGZCFLSTSA-N", "inchi": "InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3/t8-,9+,11-/m0/s1", "smiles": "CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C"}, {"compound_id": 3237897, "pref_name": "3-ETHOXYACRYLONITRILE", "inchikey": "HUPVIAINOSTNBJ-HWKANZROSA-N", "inchi": "InChI=1/C5H7NO/c1-2-7-5-3-4-6/h3,5H,2H2,1H3", "smiles": "N#CC=COCC"}, {"compound_id": 3428861, "pref_name": "2-(4-((3-BUTYL-5-(4-METHYLBENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "RFACWBUFYPZDDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N4O3S/c1-3-4-9-26-31-32-29(37-19-22-12-10-20(2)11-13-22)33(26)18-21-14-16-23(17-15-21)30-27(34)24-7-5-6-8-25(24)28(35)36/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,34)(H,35,36)", "smiles": "CCCCc1nnc(SCc2ccc(C)cc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3243124, "pref_name": "G 25671", "inchikey": "PLGXGMUJUXKCDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O2S/c26-22-21(16-17-28-20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2", "smiles": "O=C1C(CCSc2ccccc2)C(=O)N(N1c1ccccc1)c1ccccc1"}, {"compound_id": 3213376, "pref_name": "BENZENE, 1,2,3-TRICHLORO-5-(4-NITROPHENOXY)-", "inchikey": "CYTQSKBPAYNKCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl3NO3/c13-10-5-9(6-11(14)12(10)15)19-8-3-1-7(2-4-8)16(17)18/h1-6H", "smiles": "[O-][N+](=O)C1=CC=C(OC2=CC(Cl)=C(Cl)C(Cl)=C2)C=C1"}, {"compound_id": 2122926, "pref_name": "ALMOTRIPTAN MALATE", "inchikey": "QHATUKWEVNMHRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)", "smiles": "CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)CC(O)C(=O)O"}, {"compound_id": 3436931, "pref_name": "2-BENZYLIDENE-N-(6-CHLOROBENZOTHIAZOL-2-YL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "RFPDJXOVRDYCIG-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H11ClN4S2/c16-11-6-7-12-13(8-11)22-15(18-12)19-14(21)20-17-9-10-4-2-1-3-5-10/h1-9H,(H2,18,19,20,21)/b17-9+", "smiles": "Clc1ccc2nc(NC(=S)N\\N=C\\c3ccccc3)sc2c1"}, {"compound_id": 3203865, "pref_name": "METHYL 2-PHENYLBUTYRATE", "inchikey": "PPIQQNDMGXNRFA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-3-10(11(12)13-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3", "smiles": "O=C(OC)C(C=1C=CC=CC1)CC"}, {"compound_id": 3240900, "pref_name": "PROSTAGLANDIN F1\u0391", "inchikey": "DZUXGQBLFALXCR-CDIPTNKSSA-N", "inchi": "InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1", "smiles": "CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O"}, {"compound_id": 3243846, "pref_name": "[3S-[3A(S*),4\u00df]-DIHYDRO-3-(A-HYDROXYBENZYL)-4-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]FURAN-2(3H)-ONE", "inchikey": "DZOVBAVEJYPSLL-QEJZJMRPSA-N", "inchi": "InChI=1S/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3/t12-,14-,15-/m0/s1", "smiles": "Cn1cncc1C[C@H]2COC(=O)[C@@H]2[C@@H](O)c3ccccc3"}, {"compound_id": 3223938, "pref_name": "METHYL 3-PHENYL-DL-ALANINATE", "inchikey": "VSDUZFOSJDMAFZ-SECBINFHSA-N", "inchi": "InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1", "smiles": "COC(=O)[C@H]([NH3+])Cc1ccccc1"}, {"compound_id": 3221321, "pref_name": "DIAMMONIUM DIISONONYLNAPHTHALENEDISULPHONATE", "inchikey": "MAMWGBUITWJYKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H44O6S2/c1-21(2)15-9-5-7-11-17-23-24-18-13-14-20-26(24)28(36(32,33)34)27(35(29,30)31)25(23)19-12-8-6-10-16-22(3)4/h13-14,18,20-22H,5-12,15-17,19H2,1-4H3,(H,29,30,31)(H,32,33,34)", "smiles": "[NH4+].[NH4+].CC(C)CCCCCCc1c(CCCCCCC(C)C)c(c(c2ccccc12)[S]([O-])(=O)=O)[S]([O-])(=O)=O;[Na+].[Na+].CC(C)CCCCCCc1c(CCCCCCC(C)C)c(c(c2ccccc12)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3261227, "pref_name": "ALEURITIC ACID", "inchikey": "MEHUJCGAYMDLEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)", "smiles": "OCCCCCCC(O)C(O)CCCCCCCC(O)=O"}, {"compound_id": 3438079, "pref_name": "2-(1-((1-(NAPHTHALEN-2-YL)ETHYLIDENEAMINO)METHYL)CYCLOHEXYL)ACETIC ACID", "inchikey": "NBGLIAXVOWGUCE-CJLVFECKSA-N", "inchi": "InChI=1S/C21H25NO2/c1-16(18-10-9-17-7-3-4-8-19(17)13-18)22-15-21(14-20(23)24)11-5-2-6-12-21/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3,(H,23,24)/b22-16+", "smiles": "C\\C(=N/CC1(CC(=O)O)CCCCC1)\\c2ccc3ccccc3c2"}, {"compound_id": 3255641, "pref_name": "VINYL PROPIONATE", "inchikey": "UIWXSTHGICQLQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h4H,2-3H2,1H3", "smiles": "CCC(=O)OC=C"}, {"compound_id": 3217716, "pref_name": "M-CYCLOHEXEN-1-YLTOLUENE", "inchikey": "WDIJGRJAKSMZRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h5-7,9-10H,2-4,8H2,1H3", "smiles": "Cc1cccc(c1)C1=CCCCC1"}, {"compound_id": 3432924, "pref_name": "RYANODINE", "inchikey": "URVDQZDQPQVIGE-ZORYXUITSA-N", "inchi": "InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-9-26-10-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)6-8-20(18,24)29/h7,9-10,12-13,15,17,26-27,29-33H,6,8,11H2,1-5H3/t13-,15+,17+,18+,19-,20-,21+,22+,23+,24+,25+/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2cc[nH]c2)[C@@]3(O)[C@]4(C)C[C@@]5(O)O[C@@]6([C@H](O)[C@@H](C)CC[C@]46O)[C@@]3(O)[C@]15C"}, {"compound_id": 3258096, "pref_name": "TOLPROPAMINE", "inchikey": "CINROOONPHQHPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3", "smiles": "CN(C)CCC(c1ccccc1)c1ccc(C)cc1"}, {"compound_id": 3199231, "pref_name": "1H,1H,2H,2H-PERFLUOROHEXYL METHACRYLATE", "inchikey": "TYNRPOFACABVSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9F9O2/c1-5(2)6(20)21-4-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h1,3-4H2,2H3", "smiles": "C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)COC(C(C)=C)=O"}, {"compound_id": 3431266, "pref_name": "2-(1'METHYLETHENYL)NAPHTHO[2,3-B]FURAN-4,9-DIONE ", "inchikey": "JIXOWAXGILXNLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c1-8(2)12-7-11-13(16)9-5-3-4-6-10(9)14(17)15(11)18-12/h3-7H,1H2,2H3", "smiles": "CC(=C)c1oc2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 3234642, "pref_name": "1,3-NAPHTHALENEDISULFONIC ACID, 7-[(4-AMINO-2-METHYLPHENYL)AZO]-", "inchikey": "LKAKVHLFQWPGQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O6S2/c1-10-6-12(18)3-5-16(10)20-19-13-4-2-11-7-14(27(21,22)23)9-17(15(11)8-13)28(24,25)26/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26)/b20-19+", "smiles": "Cc1c(ccc(N)c1)N=Nc1cc2c(cc1)cc(cc2S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3450681, "pref_name": "1-(3-ACETAMIDOPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "OUYYHTOZALMIDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O4/c1-3-18(26-20(24)21-13-16-8-5-4-6-9-16)14-25-19-11-7-10-17(12-19)22-15(2)23/h4-12,18H,3,13-14H2,1-2H3,(H,21,24)(H,22,23)", "smiles": "CCC(COc1cccc(NC(=O)C)c1)OC(=O)NCc2ccccc2"}, {"compound_id": 3445362, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 2,6-DIFLUOROBENZOATE", "inchikey": "SOAQCHQPNIROFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F2NO4/c18-12-6-3-7-13(19)14(12)17(23)24-9-8-20-15(21)10-4-1-2-5-11(10)16(20)22/h1-7H,8-9H2", "smiles": "Fc1cccc(F)c1C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 2128625, "pref_name": "VANIPREVIR", "inchikey": "KUQWGLQLLVFLSM-ONAXAZCASA-N", "inchi": "InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1", "smiles": "CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1"}, {"compound_id": 3445542, "pref_name": "4-O-PODOPHYLLOTOXINYL-2'-CHLORONICOTINATE", "inchikey": "XHNPOHHVNYEYSN-JDGBCZCZSA-N", "inchi": "InChI=1S/C28H24ClNO9/c1-33-20-7-13(8-21(34-2)25(20)35-3)22-15-9-18-19(38-12-37-18)10-16(15)24(17-11-36-28(32)23(17)22)39-27(31)14-5-4-6-30-26(14)29/h4-10,17,22-24H,11-12H2,1-3H3/t17-,22+,23-,24-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)c4cccnc4Cl)c5cc6OCOc6cc25"}, {"compound_id": 3228491, "pref_name": "O-PHENYLENEDIACETIC ACID", "inchikey": "MMEDJBFVJUFIDD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O4/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)", "smiles": "O=C(O)CC=1C=CC=CC1CC(=O)O"}, {"compound_id": 3444081, "pref_name": "2-(4'-ALLYLOXY-3'-METHOXYPHENYL)-8-ALLYL-4-CHROMONE", "inchikey": "CCBFEMJZQPXSEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20O4/c1-4-7-15-8-6-9-17-18(23)14-20(26-22(15)17)16-10-11-19(25-12-5-2)21(13-16)24-3/h4-6,8-11,13-14H,1-2,7,12H2,3H3", "smiles": "COc1cc(ccc1OCC=C)C2=CC(=O)c3cccc(CC=C)c3O2"}, {"compound_id": 3202363, "pref_name": "EUDRAGITS", "inchikey": "IQSHMXAZFHORGY-UHFFFAOYSA-N", "inchi": "InChI=1S/2C4H6O2/c1-3-4(5)6-2;1-3(2)4(5)6/h3H,1H2,2H3;1H2,2H3,(H,5,6)", "smiles": "COC(=O)C=C.CC(=C)C(O)=O"}, {"compound_id": 3443731, "pref_name": "5-((2-(BENZYLTHIO)-4-CHLOROTHIAZOL-5-YL)METHYLENE)-3-(4-FLUOROBENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "SWAWSOCKEAPWSX-YVLHZVERSA-N", "inchi": "InChI=1S/C21H14ClFN2O2S3/c22-18-16(29-20(24-18)28-12-14-4-2-1-3-5-14)10-17-19(26)25(21(27)30-17)11-13-6-8-15(23)9-7-13/h1-10H,11-12H2/b17-10-", "smiles": "Fc1ccc(CN2C(=O)S\\C(=C/c3sc(SCc4ccccc4)nc3Cl)\\C2=O)cc1"}, {"compound_id": 3232056, "pref_name": "CHLORONITROTOLUENE", "inchikey": "BVJSGOYEEDZAGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c8-7(9(10)11)6-4-2-1-3-5-6/h1-5,7H", "smiles": "[O-][N+](=O)C(Cl)c1ccccc1"}, {"compound_id": 3203511, "pref_name": "2-(2-(DECYLOXY)ETHOXY)ETHANOL", "inchikey": "UVNSFSOKRSZVEZ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCO"}, {"compound_id": 3450093, "pref_name": "5-[[4-(3,4-DICHOLOROBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "NHFFGDFTHNSCDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N2O3S/c18-12-6-3-10(8-13(12)19)16(23)24-11-4-1-9(2-5-11)7-14-15(22)21-17(25)20-14/h1-6,8,14H,7H2,(H2,20,21,22,25)", "smiles": "Clc1ccc(cc1Cl)C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3234339, "pref_name": "2-ANTHRACENESULFONIC ACID, 1-AMINO-4-[(4-AMINOPHENYL)AMINO]-9,10-DIHYDRO-9,10-DIOXO-", "inchikey": "ZCQMYMXRGJWSHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O5S/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25/h1-9,23H,21-22H2,(H,26,27,28)", "smiles": "Nc1ccc(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)O)cc1"}, {"compound_id": 3437707, "pref_name": "7-CHLORO-4-((4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)METHYL)-3,4-DIHYDROBENZO[B]OXEPIN-5(2H)-ONE", "inchikey": "KPVOFZAWXWUTSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22Cl2N2O2/c22-16-5-6-20-17(13-16)21(26)15(7-12-27-20)14-24-8-10-25(11-9-24)19-4-2-1-3-18(19)23/h1-6,13,15H,7-12,14H2", "smiles": "Clc1ccc2OCCC(CN3CCN(CC3)c4ccccc4Cl)C(=O)c2c1"}, {"compound_id": 3436901, "pref_name": "(3-(6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZIN-3-YL)PHENYL)METHANOL", "inchikey": "LNMHPBIPCXHPDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N5O/c22-10-11-2-1-3-12(4-11)15-7-18-16-8-17-14(9-21(15)16)13-5-19-20-6-13/h1-9,22H,10H2,(H,19,20)", "smiles": "OCc1cccc(c1)c2cnc3cnc(cn23)c4cn[nH]c4"}, {"compound_id": 3227931, "pref_name": "VANILLIN BUTAN-2,3-DIOL ACETAL", "inchikey": "JZJHVHUFPUYAJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-7-8(2)16-12(15-7)9-4-5-10(13)11(6-9)14-3/h4-8,12-13H,1-3H3", "smiles": "CC1C(OC(O1)C2=CC(=C(C=C2)O)OC)C"}, {"compound_id": 3214765, "pref_name": "SODIUM 6-ACETAMIDOHEXANOATE", "inchikey": "UIEHVVUIWRNUKL-UHFFFAOYSA-M", "inchi": "InChI=1/C8H15NO3.Na/c1-7(10)9-6-4-2-3-5-8(11)12;/h2-6H2,1H3,(H,9,10)(H,11,12);/q;+1/p-1", "smiles": "[Na+].CC(=O)NCCCCCC(=O)[O-]"}, {"compound_id": 3238494, "pref_name": "2-BUTENOIC ACID, 2-METHYL-, (2E)-2-METHYL-2-BUTEN-1-YL ESTER, (2E)-", "inchikey": "QJXVZKLQKPUDPW-XVYDYJIPSA-N", "inchi": "InChI=1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6+", "smiles": "C/C=C(C)/COC(=O)C(/C)=C/C"}, {"compound_id": 3440664, "pref_name": "BUTENE-FIPRONIL", "inchikey": "HVQHXBNMBZJPLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl2F6N4OS/c1-7(2)6-26-14-13(30(29)16(22,23)24)11(5-25)27-28(14)12-9(17)3-8(4-10(12)18)15(19,20)21/h3-4,26H,1,6H2,2H3", "smiles": "CC(=C)CNc1c([S+]([O-])C(F)(F)F)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N"}, {"compound_id": 3237509, "pref_name": "HUPERZINE B", "inchikey": "YYWGABLTRMRUIT-HWWQOWPSSA-N", "inchi": "InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1", "smiles": "CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23"}, {"compound_id": 3194246, "pref_name": "SULTOSILIC ACID", "inchikey": "SVXZTCUBEFUKRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O7S2/c1-9-2-5-11(6-3-9)22(18,19)20-10-4-7-12(14)13(8-10)21(15,16)17/h2-8,14H,1H3,(H,15,16,17)", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc1cc(c(O)cc1)S(=O)(=O)O"}, {"compound_id": 3240027, "pref_name": "1,1,1,3,4,4,4-HEPTAFLUORO-3-(TRIFLUOROMETHYL)BUTAN-2-ONE", "inchikey": "ABQIAHFCJGVSDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F10O/c6-2(4(10,11)12,5(13,14)15)1(16)3(7,8)9", "smiles": "FC(F)(F)C(=O)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3223157, "pref_name": "HEXANOIC ACID, 3,5,5-TRIMETHYL-, 3,5,5-TRIMETHYLHEXYL ESTER", "inchikey": "UIVPNOBLHXUKDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-14(12-17(3,4)5)9-10-20-16(19)11-15(2)13-18(6,7)8/h14-15H,9-13H2,1-8H3", "smiles": "CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C"}, {"compound_id": 2324641, "pref_name": "BMS-741672", "inchikey": "PJTGSIKANITYOO-RCOXNQKVSA-N", "inchi": "InChI=1S/C24H33F3N6O3S/c1-14(2)32(3)16-6-8-21(20(12-16)31-37(4,35)36)33-10-9-19(23(33)34)30-22-17-11-15(24(25,26)27)5-7-18(17)28-13-29-22/h5,7,11,13-14,16,19-21,31H,6,8-10,12H2,1-4H3,(H,28,29,30)/t16-,19+,20-,21+/m1/s1", "smiles": "CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NS(C)(=O)=O)C1"}, {"compound_id": 3223242, "pref_name": "DIMETHYL(NAPHTHYLMETHYL)[2-[(1-OXOOCTADECYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "BGFGTJZIHQTXHZ-UHFFFAOYSA-M", "inchi": "InChI=1/C33H54NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-33(35)36-28-27-34(2,3)29-31-24-21-23-30-22-19-20-25-32(30)31;/h19-25H,4-18,26-29H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](C)(C)CC1=CC=CC=2C=CC=CC21)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3258630, "pref_name": "(2S,3S,4S,5R)-6-[[(3S,4AS,10AR)-3-(DIETHYLSULFAMOYLAMINO)-1-PROPYL-3,4,4A,5,10,10A-HEXAHYDRO-2H-BENZO[G]QUINOLIN-6-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "VJFXVUZYQUBQJM-UWCLXBPASA-N", "inchi": "InChI=1S/C26H41N3O9S/c1-4-10-28-14-17(27-39(35,36)29(5-2)6-3)11-16-12-18-15(13-19(16)28)8-7-9-20(18)37-26-23(32)21(30)22(31)24(38-26)25(33)34/h7-9,16-17,19,21-24,26-27,30-32H,4-6,10-14H2,1-3H3,(H,33,34)/t16-,17+,19-,21+,22+,23-,24+,26?/m1/s1", "smiles": "CCCN1C[C@H](C[C@@H]2Cc3c(cccc3OC3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)C[C@@H]12)NS(=O)(=O)N(CC)CC"}, {"compound_id": 3430132, "pref_name": "THIOPERAMIDE", "inchikey": "QKDDJDBFONZGBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)", "smiles": "S=C(NC1CCCCC1)N2CCC(CC2)c3cnc[nH]3"}, {"compound_id": 3208925, "pref_name": "N-ACETYL-DL-ASPARTIC ACID", "inchikey": "OTCCIMWXFLJLIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CC(=O)NC(CC(O)=O)C(O)=O;[K+].[K+].CC(=O)NC(CC([O-])=O)C([O-])=O"}, {"compound_id": 3235253, "pref_name": "CYCLODISONE", "inchikey": "RYIRMSRYCSMGJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O6S2/c4-10(5)3-11(6,7)9-2-1-8-10/h1-3H2", "smiles": "O=[S]1(=O)C[S](=O)(=O)OCCO1"}, {"compound_id": 2320087, "pref_name": "PD-0166285", "inchikey": "IFPPYSWJNWHOLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)", "smiles": "CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1"}, {"compound_id": 3224292, "pref_name": "ACETAMIDE, N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-4-METHOXY-5-(METHYLAMINO)PHENYL]-", "inchikey": "QBILVGKVVDFNJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15BrN6O6/c1-8(24)19-11-6-13(18-2)15(29-3)7-12(11)20-21-16-10(17)4-9(22(25)26)5-14(16)23(27)28/h4-7,18H,1-3H3,(H,19,24)/b21-20+", "smiles": "CNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3442512, "pref_name": "ETHYL 2-(2-OXO-4-PROPYL-2H-CHROMEN-7-YLOXY)ACETATE", "inchikey": "FWFQQPFZOGRNDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O5/c1-3-5-11-8-15(17)21-14-9-12(6-7-13(11)14)20-10-16(18)19-4-2/h6-9H,3-5,10H2,1-2H3", "smiles": "CCCC1=CC(=O)Oc2cc(OCC(=O)OCC)ccc12"}, {"compound_id": 3256583, "pref_name": "PHENOL, 5-(1,1-DIMETHYLOCTYL)-2-(3-HYDROXYCYCLOH", "inchikey": "HNMJDLVMIUDJNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H36O2/c1-4-5-6-7-8-14-22(2,3)18-12-13-20(21(24)16-18)17-10-9-11-19(23)15-17/h12-13,16-17,19,23-24H,4-11,14-15H2,1-3H3", "smiles": "OC1CC(CCC1)c2ccc(cc2O)C(C)(C)CCCCCCC"}, {"compound_id": 3208191, "pref_name": "2,2'-(2,2,2-TRICHLOROETHYLIDENE)DITHIOPHENE", "inchikey": "JYGAGLPBYNQOEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl3S2/c11-10(12,13)9(7-3-1-5-14-7)8-4-2-6-15-8/h1-6,9H", "smiles": "ClC(Cl)(Cl)C(c1cccs1)c1cccs1"}, {"compound_id": 3212844, "pref_name": "1-(2-CHLOROETHYL)IMIDAZOLIDIN-2-ONE", "inchikey": "YGSFFDHIYYOVHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClN2O/c6-1-3-8-4-2-7-5(8)9/h1-4H2,(H,7,9)", "smiles": "ClCCN1CCNC1=O"}, {"compound_id": 3201239, "pref_name": "OCTADECANAMIDE, N,N'-[(METHYLIMINO)DI-3,1-PROPANEDIYL]BIS-", "inchikey": "MYCSIFBJZVHBGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H87N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42(47)44-38-34-40-46(3)41-35-39-45-43(48)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-41H2,1-3H3,(H,44,47)(H,45,48)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)CCCNC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3241749, "pref_name": "ETHAMETSULFURON-METHYL", "inchikey": "ZINJLDJMHCUBIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)", "smiles": "CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1"}, {"compound_id": 3213824, "pref_name": "N-BENZYL-2,4-IMIDAZOLIDIONE", "inchikey": "VJUNTPRQTFDQMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O2/c13-9-7-12(10(14)11-9)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,13,14)", "smiles": "O=C1CN(Cc2ccccc2)C(=O)N1"}, {"compound_id": 2324131, "pref_name": "FORODESINE", "inchikey": "IWKXDMQDITUYRK-KUBHLMPHSA-N", "inchi": "InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1", "smiles": "O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12"}, {"compound_id": 3218834, "pref_name": "N-(2,4-DINITROPHENYL)-L-ALANINE", "inchikey": "KKHLKORVTUUSBC-YFKPBYRVSA-N", "inchi": "InChI=1/C9H9N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-5,10H,1H3,(H,13,14)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C"}, {"compound_id": 3455448, "pref_name": "N-(2-ISOPROPYLPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "TXXRZGSNOQDXPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19F3N2O3/c1-10(2)12-7-5-6-8-13(12)22(4)14(23)9-24-16-11(3)15(21-25-16)17(18,19)20/h5-8,10H,9H2,1-4H3", "smiles": "CC(C)c1ccccc1N(C)C(=O)COc2onc(c2C)C(F)(F)F"}, {"compound_id": 3227732, "pref_name": "6-METHYLTETRAHYDROPTERIN", "inchikey": "RCDNVVJJPSCODI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3-4,10H,2H2,1H3,(H3,8,9,11,12,13)", "smiles": "CC1CNC2=C(N1)C(=O)N=C(N)N2"}, {"compound_id": 3242837, "pref_name": "2,2'-[1,2-PHENYLENEBIS(OXY)]BIS[N-PHENYL-N-(PHENYLMETHYL)ACETAMIDE", "inchikey": "PVWNDKPREJPMNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H32N2O4/c39-35(37(31-19-9-3-10-20-31)25-29-15-5-1-6-16-29)27-41-33-23-13-14-24-34(33)42-28-36(40)38(32-21-11-4-12-22-32)26-30-17-7-2-8-18-30/h1-24H,25-28H2", "smiles": "O=C(COc1ccccc1OCC(=O)N(Cc2ccccc2)c3ccccc3)N(Cc4ccccc4)c5ccccc5"}, {"compound_id": 3445594, "pref_name": "6,8-DIBROMO-3-(6-ETHOXYBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "ZMAWIAONAVXZCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15Br2N3O2S/c1-2-30-15-8-9-18-19(12-15)31-23(26-18)28-21(13-6-4-3-5-7-13)27-20-16(22(28)29)10-14(24)11-17(20)25/h3-12H,2H2,1H3", "smiles": "CCOc1ccc2nc(sc2c1)N3C(=O)c4cc(Br)cc(Br)c4N=C3c5ccccc5"}, {"compound_id": 3455124, "pref_name": "N-(2,3-DICHLORO-4-(1,1,2,2-TETRAFLUOROETHYLSULFINYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "NIXWGEFOIOOZOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl2F6N2O3S/c17-11-8(4-5-9(12(11)18)30(29)16(23,24)14(21)22)25-15(28)26-13(27)10-6(19)2-1-3-7(10)20/h1-5,14H,(H2,25,26,27,28)", "smiles": "[O-][S+](c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Cl)c1Cl)C(F)(F)C(F)F"}, {"compound_id": 3220078, "pref_name": "MC\u2010HPHHTY", "inchikey": "GPSIPJQQMCPLFC-ZOGHLDEHSA-N", "inchi": "InChI=1S/C57H73N7O13/c1-33(31-34(2)47(77-8)32-41-17-13-10-14-18-41)19-26-43-35(3)50(67)62-46(56(73)74)29-30-48(66)64(7)38(6)53(70)58-37(5)52(69)61-45(27-22-39-15-11-9-12-16-39)55(72)63-49(57(75)76)36(4)51(68)60-44(54(71)59-43)28-23-40-20-24-42(65)25-21-40/h9-21,24-26,31,34-37,43-47,49,65H,6,22-23,27-30,32H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,67)(H,63,72)(H,73,74)(H,75,76)/b26-19+,33-31+/t34-,35-,36-,37+,43-,44-,45-,46+,47-,49+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3214841, "pref_name": "IOPYDOL", "inchikey": "TZADDXVKYWMEHX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9I2NO3/c9-6-2-11(1-5(13)4-12)3-7(10)8(6)14/h2-3,5,12-13H,1,4H2", "smiles": "O=C1C(I)=CN(C=C1I)CC(O)CO"}, {"compound_id": 3260501, "pref_name": "ETHYL 3,3,5-TRIMETHYLCYCLOHEXANEACETATE", "inchikey": "IETOGGAMSCXJPG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-5-15-12(14)7-11-6-10(2)8-13(3,4)9-11/h10-11H,5-9H2,1-4H3", "smiles": "O=C(OCC)CC1CC(C)CC(C)(C)C1"}, {"compound_id": 3440133, "pref_name": "3,3-DIETHYL-4,5-DIHYDRO-5-(4-[4-PHENYLCARBONYL]PIPERAZINYLMETHYL)-2(3H)-FURANONE", "inchikey": "RUOGBFSSFBZYOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O3/c1-3-20(4-2)14-17(25-19(20)24)15-21-10-12-22(13-11-21)18(23)16-8-6-5-7-9-16/h5-9,17H,3-4,10-15H2,1-2H3", "smiles": "CCC1(CC)CC(CN2CCN(CC2)C(=O)c3ccccc3)OC1=O"}, {"compound_id": 3235673, "pref_name": "3,4-DIHYDRO-2H-1-BENZOTHIOPYRAN-4-OL", "inchikey": "FWVSZXYNCFXKRT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2", "smiles": "OC1C=2C=CC=CC2SCC1"}, {"compound_id": 3258361, "pref_name": "N,N-DIETHYL-M- TOLUAMIDE, DIETHYL TOLUAMIDE", "inchikey": "KUYQDJOFVBGZID-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)c1ccccc1C"}, {"compound_id": 3247427, "pref_name": "O-BROMOCUMENE", "inchikey": "LECYCYNAEJDSIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Br/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,1-2H3", "smiles": "CC(C)c1c(Br)cccc1"}, {"compound_id": 3236853, "pref_name": "MEDORINONE", "inchikey": "OCCZJXAHSUCJSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O/c1-6-7-2-3-9(12)11-8(7)4-5-10-6/h2-5H,1H3,(H,11,12)", "smiles": "Cc1nccc2NC(=O)C=Cc12"}, {"compound_id": 2324709, "pref_name": "PYRUVATE", "inchikey": "LCTONWCANYUPML-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)", "smiles": "CC(=O)C(=O)O"}, {"compound_id": 3213551, "pref_name": "TOCORETINATE", "inchikey": "RIQIJXOWVAHQES-UNAKLNRMSA-N", "inchi": "InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C=C(C)C=CC=C(C)C=CC3=C(C)CCCC3(C)C)c(C)c(C)c2O1"}, {"compound_id": 3247057, "pref_name": "9,10-ANTHRACENEDIONE, 4,8-DIAMINO-2-[4-(BENZOYLOXY)PHENYL]-1,5-DIHYDROXY-", "inchikey": "UTKGUAAJNFVYMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18N2O6/c28-17-10-11-19(30)22-20(17)26(33)23-21(25(22)32)18(29)12-16(24(23)31)13-6-8-15(9-7-13)35-27(34)14-4-2-1-3-5-14/h1-12,30-31H,28-29H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(c(N)cc(c1O)c1ccc(OC(=O)c3ccccc3)cc1)C2=O"}, {"compound_id": 3223329, "pref_name": "(\u00b1)-2-AMINO-3-(4-HYDROXY-3-METHOXYPHENYL)-2-METHYLPROPIONONITRILE", "inchikey": "QTMSVFFNBUCGRA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14N2O2/c1-11(13,7-12)6-8-3-4-9(14)10(5-8)15-2/h3-5,14H,6,13H2,1-2H3", "smiles": "N#CC(N)(C)CC1=CC=C(O)C(OC)=C1"}, {"compound_id": 3192923, "pref_name": "2,3,3,3-TETRAFLUORO-2-(PENTAFLUOROPHENOXY)PROPIONYL FLUORIDE", "inchikey": "YZGGYKGDCXXVHY-UHFFFAOYSA-N", "inchi": "InChI=1/C9F10O2/c10-1-2(11)4(13)6(5(14)3(1)12)21-8(16,7(15)20)9(17,18)19", "smiles": "O=C(F)C(F)(OC=1C(F)=C(F)C(F)=C(F)C1F)C(F)(F)F"}, {"compound_id": 3229826, "pref_name": "AMINES, COCO, 12EO", "inchikey": "LPAYHIKIZFZAEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H75NO12/c1-2-3-4-5-6-7-8-9-10-11-13-38-15-17-40-19-21-42-23-25-44-27-29-46-31-33-48-35-36-49-34-32-47-30-28-45-26-24-43-22-20-41-18-16-39-14-12-37/h2-37H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3460650, "pref_name": "3-(4-METHOXYPHENYL)-1H-ISOCHROMENE-1-THIONE", "inchikey": "XYTKNWYWECMBKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O2S/c1-17-13-8-6-11(7-9-13)15-10-12-4-2-3-5-14(12)16(19)18-15/h2-10H,1H3", "smiles": "COc1ccc(cc1)C2=Cc3ccccc3C(=S)O2"}, {"compound_id": 3439128, "pref_name": "N-{5-[(4-METHOXYPHENYL)METHYLENE]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}CARBOXAMIDE", "inchikey": "GEKDYTCCQIHNPM-XSVYLIDLSA-N", "inchi": "InChI=1S/C39H30N4O5S/c1-24-7-11-26(12-8-24)35-40-33-6-4-3-5-32(33)37(46)42(35)29-17-13-27(14-18-29)36(45)41-43-38(47)34(23-25-9-21-31(48-2)22-10-25)49-39(43)28-15-19-30(44)20-16-28/h3-23,39,44H,1-2H3,(H,41,45)/b34-23-", "smiles": "COc1ccc(\\C=C\\2/SC(N(NC(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccc(C)cc6)C2=O)c7ccc(O)cc7)cc1"}, {"compound_id": 3206344, "pref_name": "3-HYDROXYBUTYL ACETATE", "inchikey": "KLUHZXMBIDAHSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O3/c1-5(7)3-4-9-6(2)8/h5,7H,3-4H2,1-2H3", "smiles": "O=C(OCCC(O)C)C"}, {"compound_id": 3217682, "pref_name": "MONOSODIUM METHANEARSONATE", "inchikey": "JITOKQVGRJSHHA-UHFFFAOYSA-M", "inchi": "InChI=1S/CH5AsO3.Na/c1-2(3,4)5;/h1H3,(H2,3,4,5);/q;+1/p-1", "smiles": "C[As](O)(=O)O[Na]"}, {"compound_id": 3235905, "pref_name": "METHYL 1-BENZYL-4-[(PROPIONYL)PHENYLAMINO]PIPERIDINE-4-CARBOXYLATE", "inchikey": "QKRGHVDSVANHAD-UHFFFAOYSA-N", "inchi": "InChI=1/C23H28N2O3/c1-3-21(26)25(20-12-8-5-9-13-20)23(22(27)28-2)14-16-24(17-15-23)18-19-10-6-4-7-11-19/h4-13H,3,14-18H2,1-2H3", "smiles": "O=C(OC)C1(N(C=2C=CC=CC2)C(=O)CC)CCN(CC=3C=CC=CC3)CC1"}, {"compound_id": 3458033, "pref_name": "1-PROPYL-3-{(BIS(2-CHLOROETHYL)AMINO)CARBAMOYL}-1,4-DIHYDROPYRIDINE", "inchikey": "ITOVWIXDYYBGFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20Cl2N2O/c1-2-7-16-8-3-4-12(11-16)13(18)17(9-5-14)10-6-15/h3,8,11H,2,4-7,9-10H2,1H3", "smiles": "CCCN1C=CCC(=C1)C(=O)N(CCCl)CCCl"}, {"compound_id": 2319517, "pref_name": "ASP-3026", "inchikey": "MGGBYMDAPCCKCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)", "smiles": "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1"}, {"compound_id": 3258563, "pref_name": "PROPANAMIDE, N-[3-[BIS[2-(2-CYANOETHOXY)ETHYL]AMINO]-4-METHOXYPHENYL]-", "inchikey": "OSRSOGDOPCRKNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N4O4/c1-3-20(25)23-17-6-7-19(26-2)18(16-17)24(10-14-27-12-4-8-21)11-15-28-13-5-9-22/h6-7,16H,3-5,10-15H2,1-2H3,(H,23,25)", "smiles": "CCC(=O)Nc1ccc(OC)c(c1)N(CCOCCC#N)CCOCCC#N"}, {"compound_id": 3435952, "pref_name": "N-(2-METHOXYPHENYL)-N'-(4-PHENYL-1,3-THIAZOL-2-YL)-1,3,4-THIADIAZOLE-2,5-DIAMINE", "inchikey": "HSMIHQIVGHDKOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5OS2/c1-24-15-10-6-5-9-13(15)19-17-22-23-18(26-17)21-16-20-14(11-25-16)12-7-3-2-4-8-12/h2-11H,1H3,(H,19,22)(H,20,21,23)", "smiles": "COc1ccccc1Nc2nnc(Nc3nc(cs3)c4ccccc4)s2"}, {"compound_id": 3201716, "pref_name": "3-(TRIDECYLOXY)-1-PROPANAMINE", "inchikey": "JPNCZSADMGXVPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17/h2-17H2,1H3", "smiles": "CCCCCCCCCCCCCOCCCN"}, {"compound_id": 3237369, "pref_name": "1,3-DIPHENYLPROPANE-1,3-DIAMINE", "inchikey": "ILDQIFPNBGCLRH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18N2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10,14-15H,11,16-17H2", "smiles": "NC(C=1C=CC=CC1)CC(N)C=2C=CC=CC2"}, {"compound_id": 3201129, "pref_name": "2-METHYL-5-(1-METHYLETHYLIDENE)CYCLOHEXYL ACETATE", "inchikey": "FWULGWOARCUKCG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,12H,5-7H2,1-4H3", "smiles": "O=C(OC1CC(=C(C)C)CCC1C)C"}, {"compound_id": 3456023, "pref_name": "2-(N-(4-CHLORO-6-METHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N,N-DIMETHYLNICOTINAMIDE", "inchikey": "ASYSNEJDLNCKRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN6O5S/c1-21(2)12(22)8-5-4-6-16-11(8)27(24,25)20-14(23)19-13-17-9(15)7-10(18-13)26-3/h4-7H,1-3H3,(H2,17,18,19,20,23)", "smiles": "COc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1"}, {"compound_id": 3452166, "pref_name": "4-{4-[2-AMINO-6-(4-METHOXY-PHENYL)-PYRIMIDIN-4-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "JDKJGPMLQAHGRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N4O3/c1-32-19-12-8-17(9-13-19)22-14-21(29-26(27)30-22)16-6-10-18(11-7-16)28-23-15-25(31)33-24-5-3-2-4-20(23)24/h2-15,28H,1H3,(H2,27,29,30)", "smiles": "COc1ccc(cc1)c2cc(nc(N)n2)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3201253, "pref_name": "TRISODIUM 4-AMINO-3-[[4-[[4-[(4-AMINO-2-HYDROXYPHENYL)AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "OFZZVFUDMGQBEL-UHFFFAOYSA-K", "inchi": "InChI=1/C34H27N9O11S3.3Na/c35-19-6-12-24(26(44)16-19)41-38-22-9-7-20(8-10-22)37-25-13-11-23(17-27(25)55(46,47)48)40-42-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)36)43-39-21-4-2-1-3-5-21;;;/h1-17,37,44-45H,35-36H2,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(NC4=CC=C(N=NC5=CC=C(N)C=C5O)C=C4)C(=C3)S(=O)(=O)[O-])C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]"}, {"compound_id": 3239642, "pref_name": "2,2,2',4',5'-PENTACHLOROACETOPHENONE", "inchikey": "WKJXVVFAALGBOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3Cl5O/c9-4-2-6(11)5(10)1-3(4)7(14)8(12)13/h1-2,8H", "smiles": "ClC(Cl)C(=O)c1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3221785, "pref_name": "ACETAMIDE, N-[3-(ETHYLAMINO)PHENYL]-", "inchikey": "QVXMQKVVQBXQPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-3-11-9-5-4-6-10(7-9)12-8(2)13/h4-7,11H,3H2,1-2H3,(H,12,13)", "smiles": "CCNc1cc(NC(=O)C)ccc1"}, {"compound_id": 3211053, "pref_name": "1-OCTYNE", "inchikey": "UMIPWJGWASORKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3", "smiles": "CCCCCCC#C"}, {"compound_id": 3426964, "pref_name": "3-AMINO-5-[(6,6-DIMETHYL-HEPTA-2,4-DIYNYL)-METHYL-AMINO]-3,4-DIHYDRO-1H-QUINOLIN-2-ONE ", "inchikey": "RRVJSZIJPHRNJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O/c1-19(2,3)11-6-5-7-12-22(4)17-10-8-9-16-14(17)13-15(20)18(23)21-16/h8-10,15H,12-13,20H2,1-4H3,(H,21,23)", "smiles": "CN(CC#CC#CC(C)(C)C)c1cccc2NC(=O)C(N)Cc12"}, {"compound_id": 3212586, "pref_name": "4-[(3-BUTANOYL-2,6-DIHYDROXY-4-METHOXY-5-METHYLPHENYL)METHYL]-3,5-DIHYDROXY-6,6-DIMETHYL-2-PROPANOYLCYCLOHEXA-2,4-DIEN-1-ONE", "inchikey": "VVTPVUMYNQURDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30O8/c1-7-9-15(26)16-19(28)12(18(27)11(3)21(16)32-6)10-13-20(29)17(14(25)8-2)23(31)24(4,5)22(13)30/h27-30H,7-10H2,1-6H3", "smiles": "CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)C)OC"}, {"compound_id": 3197662, "pref_name": "2,6-DIMETHYLBENZONITRILE", "inchikey": "QSACPWSIIRFHHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2H3", "smiles": "Cc1cccc(C)c1C#N"}, {"compound_id": 3202443, "pref_name": "TETRADECANAMIDE, N,N-DIMETHYL-", "inchikey": "FQXSTGKJHBFSIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(2)3/h4-15H2,1-3H3", "smiles": "CCCCCCCCCCCCCC(=O)N(C)C"}, {"compound_id": 3447150, "pref_name": "RS-TRANS-N-(2-BROMO-5-CHLORO-4-CYANOBENZYL)-4-CHLORO-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "ABLNVPZNQLBXKX-SNAWJCMRSA-N", "inchi": "InChI=1S/C17H19BrCl2N2O/c1-11(2)9-22(17(23)5-4-12(3)19)10-14-7-16(20)13(8-21)6-15(14)18/h4-7,11-12H,9-10H2,1-3H3/b5-4+", "smiles": "CC(C)CN(Cc1cc(Cl)c(cc1Br)C#N)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3434290, "pref_name": "(E/Z)-13-(2-(P-TOLYLOXY)PROPANOYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "YPBUUTRRKIQKEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37NO5/c1-20-15-17-23(18-16-20)30-21(2)25(28)31-26-22-12-9-7-5-3-4-6-8-10-14-24(27)29-19-11-13-22/h15-18,21H,3-14,19H2,1-2H3", "smiles": "CC(Oc1ccc(C)cc1)C(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3220326, "pref_name": "BUTEN-2-YL (3-METHYLBUTOXY)ACETATE", "inchikey": "HAQZXWILUDCVSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O3/c1-5-10(4)14-11(12)8-13-7-6-9(2)3/h9H,4-8H2,1-3H3", "smiles": "O=C(OC(=C)CC)COCCC(C)C"}, {"compound_id": 3193617, "pref_name": "3-PHENYLPROP-2-ENAL", "inchikey": "KJPRLNWUNMBNBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H", "smiles": "O=CC=CC1=CC=CC=C1"}, {"compound_id": 3444754, "pref_name": "(13AS)-TERT-BUTYL 7-BROMO-9-OXO-11,12,13,13A-TETRAHYDRO-9H-BENZO[E]IMIDAZO[5,1-C]PYRROLO[1,2-A][1,4]DIAZEPINE-1-CARBOXYLATE", "inchikey": "GTRFGCMGMHCDPF-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-14-5-4-8-22(14)17(24)12-9-11(20)6-7-13(12)23(16)10-21-15/h6-7,9-10,14H,4-5,8H2,1-3H3/t14-/m0/s1", "smiles": "CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(Br)ccc24"}, {"compound_id": 3440832, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-[3-CHLORO-5-(4-TRIFLUOROMETHYLPHENYL)-THIOPHEN-2-YL}-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "UFHKHTOXKYWWBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11Cl2F4N3S/c1-29-19(27-18(28-29)16-12(21)3-2-4-14(16)23)17-13(22)9-15(30-17)10-5-7-11(8-6-10)20(24,25)26/h2-9H,1H3", "smiles": "Cn1nc(nc1c2sc(cc2Cl)c3ccc(cc3)C(F)(F)F)c4c(F)cccc4Cl"}, {"compound_id": 3436123, "pref_name": "3-CARBAMOYL-1-{[(4-SULFAMOYL)-PHENYLCARBAMOYL]-METHYL}-PYRIDINIUM CHLORIDE", "inchikey": "GVHDHUGVPVLBMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O4S.ClH/c15-14(20)10-2-1-7-18(8-10)9-13(19)17-11-3-5-12(6-4-11)23(16,21)22;/h1-8H,9H2,(H4-,15,16,17,19,20,21,22);1H", "smiles": "[Cl-].NC(=O)c1ccc[n+](CC(=O)Nc2ccc(cc2)S(=O)(=O)N)c1"}, {"compound_id": 3438904, "pref_name": "2-[3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2HCHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-4-OXO-5-(4-PYRIDIN-2-YL-PIPERAZIN-1-YLMETHYL)-THIAZOLIDIN-2-YL]-BENZOIC ACID", "inchikey": "INXISOBOYJJYER-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H39N9O6S/c1-25-22-35(51)56-32-23-28(15-16-29(25)32)55-41-45-39(44-40(46-41)47(2)3)43-26-11-13-27(14-12-26)50-36(52)33(57-37(50)30-8-4-5-9-31(30)38(53)54)24-48-18-20-49(21-19-48)34-10-6-7-17-42-34/h4-17,22-23,33,37H,18-21,24H2,1-3H3,(H,53,54)(H,43,44,45,46)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SC(CN4CCN(CC4)c5ccccn5)C3=O)c6ccccc6C(=O)O)nc(Oc7ccc8C(=CC(=O)Oc8c7)C)n1"}, {"compound_id": 3241322, "pref_name": "3'-FLUORO-4'-METHOXYCINNAMIC ACID", "inchikey": "VKZYEBQHWQTZKA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9FO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)", "smiles": "O=C(O)C=CC1=CC=C(OC)C(F)=C1"}, {"compound_id": 3251851, "pref_name": "1-PIPERIDINEPROPANOIC ACID, ETHYL ESTER", "inchikey": "MPAWVDTVWPPKJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO2/c1-2-13-10(12)6-9-11-7-4-3-5-8-11/h2-9H2,1H3", "smiles": "CCOC(=O)CCN1CCCCC1"}, {"compound_id": 3226013, "pref_name": "2-ETHYLHEXYL 4-[[[[4-[[(2-ETHYLHEXYL)OXY]CARBONYL]PHENYL]AMINO]METHYLENE]AMINO]BENZOATE", "inchikey": "PKKUYZUMEURUIE-UHFFFAOYSA-N", "inchi": "InChI=1/C31H44N2O4/c1-5-9-11-24(7-3)21-36-30(34)26-13-17-28(18-14-26)32-23-33-29-19-15-27(16-20-29)31(35)37-22-25(8-4)12-10-6-2/h13-20,23-25H,5-12,21-22H2,1-4H3,(H,32,33)", "smiles": "O=C(OCC(CC)CCCC)C1=CC=C(N=CNC2=CC=C(C=C2)C(=O)OCC(CC)CCCC)C=C1"}, {"compound_id": 3204650, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-4-[(2,2,4-TRIMETHYLCYCLOHEXYL)AMINO]ANTHRACENE-2-SULPHONATE", "inchikey": "KSPFXLNLBJZQAH-UHFFFAOYSA-M", "inchi": "InChI=1/C23H26N2O5S.Na/c1-12-8-9-17(23(2,3)11-12)25-15-10-16(31(28,29)30)20(24)19-18(15)21(26)13-6-4-5-7-14(13)22(19)27;/h4-7,10,12,17,25H,8-9,11,24H2,1-3H3,(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4CCC(C)CC4(C)C"}, {"compound_id": 3432712, "pref_name": "1-(5-BROMOTHIOPHEN-2-YL)-3-(2-CHLORO-7-METHYLQUINOLIN-3-YL)PROP-2-EN-1-ONE ", "inchikey": "FNHVVOQXBBHWBP-SNAWJCMRSA-N", "inchi": "InChI=1S/C17H11BrClNOS/c1-10-2-3-11-9-12(17(19)20-13(11)8-10)4-5-14(21)15-6-7-16(18)22-15/h2-9H,1H3/b5-4+", "smiles": "Cc1ccc2cc(\\C=C\\C(=O)c3ccc(Br)s3)c(Cl)nc2c1"}, {"compound_id": 3453641, "pref_name": "S-SEC-BUTYL O-ETHYL 2,5-DIOXOTHIAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "ALWFOLFMNYBCAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16NO4PS2/c1-4-7(3)17-15(13,14-5-2)10-6-8(11)16-9(10)12/h7H,4-6H2,1-3H3", "smiles": "CCOP(=O)(SC(C)CC)N1CC(=O)SC1=O"}, {"compound_id": 3219156, "pref_name": "5,6-DIMETHOXY-1H-INDOLE-3-ETHYLAMINE", "inchikey": "RUBWDHXESZEALO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2/c1-15-11-5-9-8(3-4-13)7-14-10(9)6-12(11)16-2/h5-7,14H,3-4,13H2,1-2H3", "smiles": "COc1cc2c(cc1OC)c(CCN)c[nH]2"}, {"compound_id": 3255213, "pref_name": "PERYLENE", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H", "smiles": "c1cc2cccc3c4cccc5cccc(c(c1)c23)c45"}, {"compound_id": 3456162, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-1-METHYL-5-O-TOLYL-1H-PYRAZOLE", "inchikey": "FNHPQFFXNMFXTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22Cl4N2O3/c1-15-6-3-4-7-17(15)20-14-22(28-29(20)2)31-9-5-10-32-23-18(24)12-16(13-19(23)25)30-11-8-21(26)27/h3-4,6-8,12-14H,5,9-11H2,1-2H3", "smiles": "Cc1ccccc1c2cc(OCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nn2C"}, {"compound_id": 3432994, "pref_name": "TYLOPHORINE 3-(4-HYDROXY-3-METHOXYPHENYL)ACRYLIC ACID SALT", "inchikey": "IAFQMMFXSGYOQL-GWDXERMASA-N", "inchi": "InChI=1S/C24H27NO4.C10H10O4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h9-12,14H,5-8,13H2,1-4H3;2-6,11H,1H3,(H,12,13)/b;5-3+", "smiles": "COc1cc(\\C=C\\C(=O)O)ccc1O.COc2cc3c4CC5CCCN5Cc4c6cc(OC)c(OC)cc6c3cc2OC"}, {"compound_id": 3445379, "pref_name": "N,4-BIS(4-METHOXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "RCAOZMANEALPDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O3S/c1-12-17(19(24)22-14-6-10-16(26-3)11-7-14)18(23-20(27)21-12)13-4-8-15(25-2)9-5-13/h4-11,18H,1-3H3,(H,22,24)(H2,21,23,27)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c3ccc(OC)cc3)cc1"}, {"compound_id": 3244353, "pref_name": "CLOCORTOLONE", "inchikey": "YMTMADLUXIRMGX-RFPWEZLHSA-N", "inchi": "InChI=1/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(C(=O)CO)C4(C)CC(O)C32Cl)C"}, {"compound_id": 3215176, "pref_name": "N-T-BUTOXYCARBONYLPIPERAZINE", "inchikey": "CWXPZXBSDSIRCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3", "smiles": "CC(C)(C)OC(=O)N1CC[NH2+]CC1"}, {"compound_id": 3244990, "pref_name": "FORMYL-LEUROSINE", "inchikey": "GLDSBTCHEGZWCV-HLTPFJCJSA-N", "inchi": "InChI=1S/C46H54N4O10/c1-7-42-15-11-17-49-19-16-44(37(42)49)30-20-31(34(56-4)21-33(30)50(25-51)38(44)46(55,41(54)58-6)39(42)59-26(3)52)45(40(53)57-5)22-27-23-48(24-43(8-2)36(27)60-43)18-14-29-28-12-9-10-13-32(28)47-35(29)45/h9-13,15,20-21,25,27,36-39,47,55H,7-8,14,16-19,22-24H2,1-6H3/t27-,36-,37+,38-,39-,42-,43+,44-,45+,46+/m1/s1", "smiles": "CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@@](C[C@H](C3)[C@H]1O2)(C(=O)OC)c6cc7c(cc6OC)N(C=O)[C@H]8[C@](O)([C@H](OC(C)=O)[C@]9(CC)C=CCN%10CC[C@]78[C@H]9%10)C(=O)OC"}, {"compound_id": 2123717, "pref_name": "DIPHEMANIL METHYLSULFATE", "inchikey": "BREMLQBSKCSNNH-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1"}, {"compound_id": 3456239, "pref_name": "2-AMINO-6-FLUORO-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "FGJFMEHJQPCJMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7FN2O3/c11-4-1-2-6-5(3-4)8(14)7(9(12)15)10(13)16-6/h1-3H,13H2,(H2,12,15)", "smiles": "NC(=O)C1=C(N)Oc2ccc(F)cc2C1=O"}, {"compound_id": 3196148, "pref_name": "8-QUINOLYL METHACRYLATE", "inchikey": "WOCXVYHJGQMHTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2/c1-9(2)13(15)16-11-7-3-5-10-6-4-8-14-12(10)11/h3-8H,1H2,2H3", "smiles": "CC(=C)C(=O)Oc1cccc2cccnc12"}, {"compound_id": 3231049, "pref_name": "1,2,4-BENZENETRIOL", "inchikey": "GGNQRNBDZQJCCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H", "smiles": "Oc1ccc(O)c(O)c1"}, {"compound_id": 3254984, "pref_name": "BROMOISOTHIOCYANATOBENZENE", "inchikey": "PAFORXDSYWMYGP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4BrNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H", "smiles": "S=C=NC=1C=CC=CC1Br"}, {"compound_id": 3430529, "pref_name": "2,6-DIMETHOXYBENZOIC ACID", "inchikey": "MBIZFBDREVRUHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)", "smiles": "COc1cccc(OC)c1C(=O)O"}, {"compound_id": 3431766, "pref_name": "AZADIRONE", "inchikey": "XXIKKMLIDXLAIK-RFKFVWFBSA-N", "inchi": "InChI=1S/C28H36O4/c1-17(29)32-24-15-22-25(2,3)23(30)10-13-27(22,5)21-9-12-26(4)19(18-11-14-31-16-18)7-8-20(26)28(21,24)6/h8,10-11,13-14,16,19,21-22,24H,7,9,12,15H2,1-6H3/t19-,21+,22-,24+,26-,27+,28-/m0/s1", "smiles": "CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@]13C)c5cocc5"}, {"compound_id": 3222704, "pref_name": "ETHYL 1-METHYLPIPERIDINE-2-CARBOXYLATE", "inchikey": "ZICBNHLULHJETL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NO2/c1-3-12-9(11)8-6-4-5-7-10(8)2/h8H,3-7H2,1-2H3", "smiles": "O=C(OCC)C1N(C)CCCC1"}, {"compound_id": 3232593, "pref_name": "(+)-DEPRENYL HYDROCHLORIDE", "inchikey": "IYETZZCWLLUHIJ-YDALLXLXSA-N", "inchi": "InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m0./s1", "smiles": "Cl.C[C@@H](CC1=CC=CC=C1)N(C)CC#C"}, {"compound_id": 3242024, "pref_name": "ETHYL 3-(1-PYRROLIDINYL)CROTONATE", "inchikey": "MSOQKPXSIHLODG-HJWRWDBZSA-N", "inchi": "InChI=1/C10H17NO2/c1-3-13-10(12)8-9(2)11-6-4-5-7-11/h8H,3-7H2,1-2H3", "smiles": "O=C(OCC)C=C(N1CCCC1)C"}, {"compound_id": 3447949, "pref_name": "3-ETHYL-1-METHYL-N-(4-(P-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UQMTXIMTXIIZRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O2/c1-4-17-13-20(24(3)23-17)21(25)22-14-16-7-11-19(12-8-16)26-18-9-5-15(2)6-10-18/h5-13H,4,14H2,1-3H3,(H,22,25)", "smiles": "CCc1cc(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)n(C)n1"}, {"compound_id": 3211419, "pref_name": "1,1,5,5-TETRACHLOROPENTANE", "inchikey": "HLBIYQWEHNPODY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Cl4/c6-4(7)2-1-3-5(8)9/h4-5H,1-3H2", "smiles": "ClC(Cl)CCCC(Cl)Cl"}, {"compound_id": 3443831, "pref_name": "(E)-1-(3,4-DIFLUOROPHENYL)-2-(4-FLUOROPHENYL)ETHENE", "inchikey": "IAHGCUNHGNQUCG-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H9F3/c15-12-6-3-10(4-7-12)1-2-11-5-8-13(16)14(17)9-11/h1-9H/b2-1+", "smiles": "Fc1ccc(\\C=C\\c2ccc(F)c(F)c2)cc1"}, {"compound_id": 3241362, "pref_name": "PHENOL, 3-BROMO-", "inchikey": "MNOJRWOWILAHAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H", "smiles": "Oc1cc(Br)ccc1"}, {"compound_id": 3441758, "pref_name": "(4-CHLOROPHENYL)(HYDROXY)METHYLPHOSPHONIC ACID", "inchikey": "HPPXSNUAVNMIES-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClO4P/c8-6-3-1-5(2-4-6)7(9)13(10,11)12/h1-4,7,9H,(H2,10,11,12)", "smiles": "OC(c1ccc(Cl)cc1)P(=O)(O)O"}, {"compound_id": 3194763, "pref_name": "ETHYL (7-HYDROXY-1-NAPTHALENYL)CARBAMATE", "inchikey": "KJADDPWIRVBKPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO3/c1-2-17-13(16)14-12-5-3-4-9-6-7-10(15)8-11(9)12/h3-8,15H,2H2,1H3,(H,14,16)", "smiles": "CCOC(=O)Nc1cccc2ccc(O)cc12"}, {"compound_id": 3430032, "pref_name": "BISARYLMALEIMIDE 1", "inchikey": "KKPTVGBGAOTBAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N7O3/c35-25-22(23(26(36)30-25)20-14-28-21-8-5-9-29-34(20)21)19-16-32-12-13-33(27(37)31-10-2-1-3-11-31)15-17-6-4-7-18(19)24(17)32/h4-9,14,16,18,24H,1-3,10-13,15H2,(H,30,35,36)", "smiles": "O=C(N1CCCCC1)N2CCN3C=C(C4C=CC=C(C2)C34)C5=C(C(=O)NC5=O)c6cnc7cccnn67"}, {"compound_id": 3456849, "pref_name": "2-CHLORO-6-(4,6-DIMETHOXYPYRIMIDIN-2-YLSULFINYL)BENZOIC ACID", "inchikey": "WSPVSMQGRPVQRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O5S/c1-20-9-6-10(21-2)16-13(15-9)22(19)8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(n1)[S+]([O-])c2cccc(Cl)c2C(=O)O"}, {"compound_id": 3233247, "pref_name": "3,7-DIAMINO-2-METHOXYPHENOXAZIN-5-IUM CHLORIDE", "inchikey": "SDJJSUWECZPOGV-UHFFFAOYSA-M", "inchi": "InChI=1/C13H12N3O2.ClH/c1-17-11-6-10-13(5-8(11)15)18-12-4-7(14)2-3-9(12)16-10;/h2-6H,14-15H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].N1=C2C=CC(N)=CC2=[O+]C3=CC(N)=C(OC)C=C13"}, {"compound_id": 3240342, "pref_name": "METHYL METHANESULFONATE", "inchikey": "MBABOKRGFJTBAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3", "smiles": "COS(=O)(=O)C"}, {"compound_id": 3434945, "pref_name": "N-((4-CHLORO-2-(PROPYLCARBAMOYL)PHENYL)CARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "VDCDNBUGNGJTJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17Cl2F3N6O3/c1-2-7-28-18(33)12-9-11(22)5-6-14(12)29-20(35)30-19(34)15-10-16(21(24,25)26)31-32(15)17-13(23)4-3-8-27-17/h3-6,8-10H,2,7H2,1H3,(H,28,33)(H2,29,30,34,35)", "smiles": "CCCNC(=O)c1cc(Cl)ccc1NC(=O)NC(=O)c2cc(nn2c3ncccc3Cl)C(F)(F)F"}, {"compound_id": 3247252, "pref_name": "METHYL N5-(AMINOCARBONYL)-N2-BENZOYL-L-ORNITHINE", "inchikey": "ARLRYYLMUJSMGC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19N3O4/c1-21-13(19)11(8-5-9-16-14(15)20)17-12(18)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,17,18)(H3,15,16,20)", "smiles": "O=C(N)NCCCC(NC(=O)C=1C=CC=CC1)C(=O)OC"}, {"compound_id": 3460625, "pref_name": "2-(5-FLUORO-2,3-DIOXOINDOLIN-1-YL)ETHYL 4-(3,4-DICHLOROPHENYL)PIPERAZINE-1-CARBODITHIOATE", "inchikey": "BGCGXQRFSBKKHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18Cl2FN3O2S2/c22-16-3-2-14(12-17(16)23)25-5-7-26(8-6-25)21(30)31-10-9-27-18-4-1-13(24)11-15(18)19(28)20(27)29/h1-4,11-12H,5-10H2", "smiles": "Fc1ccc2N(CCSC(=S)N3CCN(CC3)c4ccc(Cl)c(Cl)c4)C(=O)C(=O)c2c1"}, {"compound_id": 3440379, "pref_name": "(2-CHLORO-4-ETHANESULFONYL-3-ETHOXY-PHENYL)-(3-HYDROXY-5-METHYL-2-PHENYL-3H-IMIDAZOL-4-YL)-METHANONE", "inchikey": "XKXSGXWHGFFNEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O5S/c1-4-29-20-16(30(27,28)5-2)12-11-15(17(20)22)19(25)18-13(3)23-21(24(18)26)14-9-7-6-8-10-14/h6-12,26H,4-5H2,1-3H3", "smiles": "CCOc1c(Cl)c(ccc1S(=O)(=O)CC)C(=O)c2c(C)nc(c3ccccc3)n2O"}, {"compound_id": 3230805, "pref_name": "2-(4-METHOXYPHENYL)-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "QRHHZFRCJDAUNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl6N3O/c1-22-7-4-2-6(3-5-7)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18/h2-5H,1H3", "smiles": "COc1ccc(cc1)c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3431471, "pref_name": "5-(PYRIDIN-4-YL)-1,3,4-OXADIAZOLE-2-THIOL ", "inchikey": "TXCXZVFDWQYTIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3OS/c12-7-10-9-6(11-7)5-1-3-8-4-2-5/h1-4H,(H,10,12)", "smiles": "S=C1NN=C(O1)c2ccncc2"}, {"compound_id": 3193174, "pref_name": "KAEMPFEROL-3-GLUCURONIDE", "inchikey": "FNTJVYCFNVUBOL-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3241235, "pref_name": "1-(2-BENZOYLETHYL)PIPERIDINIUM CHLORIDE", "inchikey": "XIROGEVVNHGHFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO.ClH/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15;/h1,3-4,7-8H,2,5-6,9-12H2;1H", "smiles": "[Cl-].O=C(C=1C=CC=CC1)CC[NH+]2CCCCC2"}, {"compound_id": 2318562, "pref_name": "TELAGLENASTAT", "inchikey": "PRAAPINBUWJLGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)", "smiles": "O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1"}, {"compound_id": 3201867, "pref_name": "1-(10-METHYL-10H-PHENOTHIAZIN-2-YL)ETHAN-1-ONE", "inchikey": "DGQXIDAJSBKRMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NOS/c1-10(17)11-7-8-15-13(9-11)16(2)12-5-3-4-6-14(12)18-15/h3-9H,1-2H3", "smiles": "CN1c2ccccc2Sc2ccc(cc12)C(=O)C"}, {"compound_id": 3221521, "pref_name": "PREDNISOLONE SODIUM SUCCINATE", "inchikey": "FKKAEMQFOIDZNY-CODXZCKSSA-M", "inchi": "InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18+,22-,23+,24+,25+/m1/s1", "smiles": "[Na+].CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COC(=O)CCC(=O)[O-]"}, {"compound_id": 3449158, "pref_name": "1-ALLYL-2-(ISOPENTYLOXY)-3-METHOXYBENZENE", "inchikey": "IIBBYDVQCADTBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-5-7-13-8-6-9-14(16-4)15(13)17-11-10-12(2)3/h5-6,8-9,12H,1,7,10-11H2,2-4H3", "smiles": "COc1cccc(CC=C)c1OCCC(C)C"}, {"compound_id": 3195154, "pref_name": "PHENOL, P-(3-METHYL-2-BUTENYL)-", "inchikey": "CBUZIDRVPSPPOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-9(2)3-4-10-5-7-11(12)8-6-10/h3,5-8,12H,4H2,1-2H3", "smiles": "CC(C)=CCc1ccc(O)cc1"}, {"compound_id": 3432395, "pref_name": "(E)-3-(BENZO[D][1,3]DIOXOL-5-YL)-1-(2,4-DIHYDROXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "SQQNYFMYKXCRKD-ORCRQEGFSA-N", "inchi": "InChI=1S/C16H12O5/c17-11-3-4-12(14(19)8-11)13(18)5-1-10-2-6-15-16(7-10)21-9-20-15/h1-8,17,19H,9H2/b5-1+", "smiles": "Oc1ccc(C(=O)\\C=C\\c2ccc3OCOc3c2)c(O)c1"}, {"compound_id": 3220615, "pref_name": "PERFLUOROTRIBUTYLAMINE", "inchikey": "RVZRBWKZFJCCIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33", "smiles": "FC(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3258067, "pref_name": "3-HYDROXY-4-[[4-[(HYDROXYIMINO)METHYL]PHENYL]AZO]-N-(4-METHOXYPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "KHSLVOXXCDXGFS-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20N4O4/c1-33-20-12-10-18(11-13-20)27-25(31)22-14-17-4-2-3-5-21(17)23(24(22)30)29-28-19-8-6-16(7-9-19)15-26-32/h2-15,30,32H,1H3,(H,27,31)", "smiles": "O=C(NC1=CC=C(OC)C=C1)C2=CC=3C=CC=CC3C(N=NC4=CC=C(C=NO)C=C4)=C2O"}, {"compound_id": 3222841, "pref_name": "13-OXABICYCLO[10.1.0]TRIDECADIENE", "inchikey": "APOHERQVXMYBFG-BABZSUFTSA-N", "inchi": "InChI=1/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h5,7,9,12H,1-4,6,8,10H2", "smiles": "O1C2=CC=CCCCCCCCC12"}, {"compound_id": 3123130, "pref_name": "AMPHETAMINE/DEXTROAMPHETAMINE", "inchikey": "DUKHFSGXIHAISL-QXGOIDDHSA-N", "inchi": "InChI=1S/3C9H13N/c3*1-8(10)7-9-5-3-2-4-6-9/h3*2-6,8H,7,10H2,1H3/t2*8-;/m00./s1", "smiles": "CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1"}, {"compound_id": 3448203, "pref_name": "2,2-DICHLORO-N-(2-(4,5-DICHLOROTHIOPHEN-2-YL)ETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE ", "inchikey": "KMAYJQNFSGZKSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl4NOS/c1-3-12(7(2)13(12,16)17)11(19)18-5-4-8-6-9(14)10(15)20-8/h6-7H,3-5H2,1-2H3,(H,18,19)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2cc(Cl)c(Cl)s2"}, {"compound_id": 3460655, "pref_name": "3-(FURAN-3-YL)-1H-ISOCHROMENE-1-THIONE", "inchikey": "RTEOBVFHSZHKJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O2S/c16-13-11-4-2-1-3-9(11)7-12(15-13)10-5-6-14-8-10/h1-8H", "smiles": "S=C1OC(=Cc2ccccc12)c3cocc3"}, {"compound_id": 3445681, "pref_name": "CONESSIDINE", "inchikey": "CHMBCKMSXBNZSX-QLPKIABKSA-N", "inchi": "InChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,13-14,16-20,23H,5-12H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1", "smiles": "CN[C@H]1CC[C@]2(C)[C@H]3CC[C@]45C=N[C@@H](C)[C@H]4CC[C@H]5[C@@H]3CC=C2C1"}, {"compound_id": 3212451, "pref_name": "METHYL 2-BROMO-2-ETHYLBUTYRATE", "inchikey": "GYXGJKGWKZTXMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13BrO2/c1-4-7(8,5-2)6(9)10-3/h4-5H2,1-3H3", "smiles": "CCC(Br)(CC)C(=O)OC"}, {"compound_id": 3436631, "pref_name": "(2E)-3-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-1-(M-NITROPHENYL)-PROP-2-EN-1-ONE", "inchikey": "FRPHLXHXTDZZLD-VMPITWQZSA-N", "inchi": "InChI=1S/C19H11Cl2NO4/c20-16-7-4-13(11-17(16)21)19-9-6-15(26-19)5-8-18(23)12-2-1-3-14(10-12)22(24)25/h1-11H/b8-5+", "smiles": "[O-][N+](=O)c1cccc(c1)C(=O)\\C=C\\c2oc(cc2)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3214665, "pref_name": "TETRAHYDRO-2,6-DIOXO-2H-PYRAN-3-PROPIONIC ACID", "inchikey": "RKHVYUINAFDGOB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O5/c9-6(10)3-1-5-2-4-7(11)13-8(5)12/h5H,1-4H2,(H,9,10)", "smiles": "O=C(O)CCC1C(=O)OC(=O)CC1"}, {"compound_id": 3241302, "pref_name": "ACETAMIDE, N-[3-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-4-METHOXYPHENYL]-", "inchikey": "AEQXCNSBJJHGGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O6/c1-12(20)18-15-5-6-17(23-4)16(11-15)19(7-9-24-13(2)21)8-10-25-14(3)22/h5-6,11H,7-10H2,1-4H3,(H,18,20)", "smiles": "COc1c(cc(NC(=O)C)cc1)N(CCOC(=O)C)CCOC(=O)C"}, {"compound_id": 3441874, "pref_name": "BENZYL-WKLFKKILKVL-NH2", "inchikey": "HYJUABQRTHONGY-KDBSVTHLSA-N", "inchi": "InChI=1S/C80H129N17O11/c1-11-53(10)69(80(108)95-66(44-51(6)7)76(104)91-61(36-22-26-40-83)73(101)96-68(52(8)9)79(107)92-63(70(85)98)42-49(2)3)97-74(102)62(37-23-27-41-84)88-71(99)59(34-20-24-38-81)90-78(106)67(45-54-28-14-12-15-29-54)94-77(105)65(43-50(4)5)93-72(100)60(35-21-25-39-82)89-75(103)64(86-47-55-30-16-13-17-31-55)46-56-48-87-58-33-19-18-32-57(56)58/h12-19,28-33,48-53,59-69,86-87H,11,20-27,34-47,81-84H2,1-10H3,(H2,85,98)(H,88,99)(H,89,103)(H,90,106)(H,91,104)(H,92,107)(H,93,100)(H,94,105)(H,95,108)(H,96,101)(H,97,102)/t53-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NCc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 3243937, "pref_name": "2-METHYL-4-PHENYLBUTYRALDEHYDE", "inchikey": "RLFLIPVJQTWXKR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3", "smiles": "O=CC(C)CCC=1C=CC=CC1"}, {"compound_id": 3197982, "pref_name": "4P-CARBOXYLUMIRACOXIB", "inchikey": "LUNFHOZKXHTOLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClFNO3/c1-8-2-3-13(9(4-8)5-14(20)21)18-15-11(16)6-10(19)7-12(15)17/h2-4,6-7,18-19H,5H2,1H3,(H,20,21)", "smiles": "Cc1ccc(c(c1)CC(=O)O)Nc1c(cc(cc1F)O)Cl"}, {"compound_id": 3209598, "pref_name": "ACRYLIC ACID, 1,6-HEXANEDIYL ESTER, POLYMER WITH 2-AMINOETHANOL", "inchikey": "IBGJMQOFFDAFTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O4.C2H7NO/c1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2;3-1-2-4/h3-4H,1-2,5-10H2;4H,1-3H2", "smiles": "NCCO.C=CC(=O)OCCCCCCOC(=O)C=C"}, {"compound_id": 3226865, "pref_name": "9-OCTADECENYL (Z)-N-METHYLAMINOACETATE", "inchikey": "CHBBKFAHPLPHBY-KHPPLWFESA-N", "inchi": "InChI=1/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20-22-2/h10-11,22H,3-9,12-20H2,1-2H3", "smiles": "O=C(OCCCCCCCCC=CCCCCCCCC)CNC"}, {"compound_id": 3226218, "pref_name": "3-METHYLDECANENITRILE", "inchikey": "MIKYASNSDCJESJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21N/c1-3-4-5-6-7-8-11(2)9-10-12/h11H,3-9H2,1-2H3", "smiles": "N#CCC(C)CCCCCCC"}, {"compound_id": 3455491, "pref_name": "1,6-BIS[1-(2-CHLORO-5-THIAZOLYLMETHYL)-2-NITROIMINOIMIDAZOLIDIN-3-YL]HEXANE", "inchikey": "OICQXPKLLFNGAD-GAHATOAQSA-N", "inchi": "InChI=1S/C20H26Cl2N10O4S2/c21-17-23-11-15(37-17)13-29-9-7-27(19(29)25-31(33)34)5-3-1-2-4-6-28-8-10-30(20(28)26-32(35)36)14-16-12-24-18(22)38-16/h11-12H,1-10,13-14H2/b25-19-,26-20+", "smiles": "[O-][N+](=O)\\N=C/1\\N(CCCCCCN2CCN(Cc3cnc(Cl)s3)/C/2=N/[N+](=O)[O-])CCN1Cc4cnc(Cl)s4"}, {"compound_id": 3243091, "pref_name": "PPG-17 DIOLEATE", "inchikey": "DAGUWHQPUZIHIC-XPWSMXQVSA-N", "inchi": "InChI=1S/C39H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(40)42-36-33-37-43-39(41)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3/b19-17+,20-18+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OCCCOC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3449334, "pref_name": "HEXYL 4-HYDROXYBENZOATE", "inchikey": "ULULAZKOCFNOIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3", "smiles": "CCCCCCOC(=O)c1ccc(O)cc1"}, {"compound_id": 3435067, "pref_name": "2-HYDROXY-N-(4-(TRIFLUOROMETHYL)PHENYL)CYCLOHEXANE-1-SULFONAMIDE", "inchikey": "PWSXHNHIOUAUEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16F3NO3S/c14-13(15,16)9-5-7-10(8-6-9)17-21(19,20)12-4-2-1-3-11(12)18/h5-8,11-12,17-18H,1-4H2", "smiles": "OC1CCCCC1S(=O)(=O)Nc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3429643, "pref_name": "5-FLUORO-1H-INDOLE-2,3-DIONE-3-[N-(4-CHLOROPHENYL)-THIOSEMICARBAZONE] ", "inchikey": "NWINZBFZOUPVGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClFN4OS/c16-8-1-4-10(5-2-8)18-15(23)21-20-13-11-7-9(17)3-6-12(11)19-14(13)22/h1-7H,(H2,18,21,23)(H,19,20,22)", "smiles": "Fc1ccc2NC(=O)\\C(=N/NC(=S)Nc3ccc(Cl)cc3)\\c2c1"}, {"compound_id": 3253852, "pref_name": "DIISOBUTYL MALEATE", "inchikey": "RSRICHZMFPHXLE-WAYWQWQTSA-N", "inchi": "InChI=1S/C12H20O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3/b6-5-", "smiles": "CC(C)COC(=O)C=C/C(=O)OCC(C)C"}, {"compound_id": 3209993, "pref_name": "4,5-DIAMINO-2-THIOURACIL", "inchikey": "QYSWOQHLIDKEOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4OS/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)", "smiles": "Nc1c(N)c(=O)[nH]c(=S)[nH]1"}, {"compound_id": 3428195, "pref_name": "(E)-4-MORPHOLIN-4-YL-BUT-2-ENOIC ACID [4-(3-CHLORO-4-FLUORO-PHENYLAMINO)-3-CYANO-7-METHOXY-QUINOLIN-6-YL]-AMIDE ", "inchikey": "RAKHHLWOXRVOCS-NSCUHMNNSA-N", "inchi": "InChI=1S/C25H23ClFN5O3/c1-34-23-13-21-18(12-22(23)31-24(33)3-2-6-32-7-9-35-10-8-32)25(16(14-28)15-29-21)30-17-4-5-20(27)19(26)11-17/h2-5,11-13,15H,6-10H2,1H3,(H,29,30)(H,31,33)/b3-2+", "smiles": "COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\\C=C\\CN4CCOCC4"}, {"compound_id": 3429661, "pref_name": "SALITHION", "inchikey": "OUNSASXJZHBGAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3", "smiles": "COP1(=S)OCc2ccccc2O1"}, {"compound_id": 3256958, "pref_name": "C13 ALCOHOL, 5 EO, 2 PO", "inchikey": "QNCJDXIIIRVPHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60O8/c1-4-5-6-7-8-9-10-11-12-13-14-16-35-26-28(2)37-27-29(3)36-25-24-34-23-22-33-21-20-32-19-18-31-17-15-30/h28-30H,4-27H2,1-3H3", "smiles": "CCCCCCCCCCCCCOCC(OCC(OCCOCCOCCOCCOCCO)C)C"}, {"compound_id": 3211509, "pref_name": "2-(2-AMINOETHYL)ISOTHIOURONIUM BROMIDE", "inchikey": "YFXFDZKYCRAMCM-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9N3S.BrH/c4-1-2-7-3(5)6;/h1-2,4H2,(H3,5,6);1H", "smiles": "[Br-].NCCSC(=[NH2+])N"}, {"compound_id": 3254170, "pref_name": "GUANIDINOSUCCINIC ACID", "inchikey": "VVHOUVWJCQOYGG-REOHCLBHSA-N", "inchi": "InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1", "smiles": "O=C(O)CC(/N=C(/N)N)C(=O)O"}, {"compound_id": 3219196, "pref_name": "1-DODECANETHIOL", "inchikey": "WNAHIZMDSQCWRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3", "smiles": "CCCCCCCCCCCCS"}, {"compound_id": 3241430, "pref_name": "2-ISOPENTYLPYRIDINE", "inchikey": "UHDOWIRKQWDHEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-9(2)6-7-10-5-3-4-8-11-10/h3-5,8-9H,6-7H2,1-2H3", "smiles": "CC(C)CCc1ncccc1"}, {"compound_id": 3450758, "pref_name": "(E/Z)-7-(4-CHLOROPHENYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOLE-3-CARBALDEHYDE OXIME", "inchikey": "AAUKIFKYRQQWRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O3/c14-9-3-1-8(2-4-9)13-12-10(5-6-18-13)11(7-15-17)19-16-12/h1-4,7,13,17H,5-6H2", "smiles": "O\\N=C\\c1onc2C(OCCc12)c3ccc(Cl)cc3"}, {"compound_id": 3199003, "pref_name": "9-ETHYLBICYCLO(3.3.1)NONAN-9-OL", "inchikey": "COQRKPRIDRDOOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-2-11(12)9-5-3-6-10(11)8-4-7-9/h9-10,12H,2-8H2,1H3/t9-,10+,11-", "smiles": "CCC1(O)C2CCCC1CCC2"}, {"compound_id": 3255508, "pref_name": "MANGANATE(3-), [N,N-BIS[2-[BIS(CARBOXYMETHYL)AMINO]ETHYL]GLYCINATO-(5-)]-, TRISODIUM", "inchikey": "DYGZSZMGQKXDRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N3O10.Mn.3Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;/q;;3*+1", "smiles": "C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Mn]"}, {"compound_id": 3458495, "pref_name": "N-SINAPOYL-TYROSINE METHYL ESTER", "inchikey": "ZXZNNAHCMVEFDD-FSNWXROXSA-N", "inchi": "InChI=1S/C21H23NO7/c1-27-17-11-14(12-18(28-2)20(17)25)6-9-19(24)22-16(21(26)29-3)10-13-4-7-15(23)8-5-13/h4-9,11-12,16,23,25H,10H2,1-3H3,(H,22,24)/b9-6+/t16-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)\\C=C\\c2cc(OC)c(O)c(OC)c2"}, {"compound_id": 3243363, "pref_name": "ACETAMIDE, N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-(ETHYLAMINO)-4-METHOXYPHENYL]-", "inchikey": "DBNNFEUEAYSBCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17BrN6O6/c1-4-19-14-7-12(20-9(2)25)13(8-16(14)30-3)21-22-17-11(18)5-10(23(26)27)6-15(17)24(28)29/h5-8,19H,4H2,1-3H3,(H,20,25)/b22-21+", "smiles": "CCNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3440462, "pref_name": "(E)-METHYL 2-(2-(((1,3-DIMETHYL-5-(3-(TRIFLUOROMETHYL)PHENOXY)-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "XFUFJFCQPIRMLW-BFXGBTGMSA-N", "inchi": "InChI=1S/C24H23F3N4O5/c1-15-20(22(31(2)29-15)36-18-10-7-9-17(12-18)24(25,26)27)13-28-35-14-16-8-5-6-11-19(16)21(30-34-4)23(32)33-3/h5-13H,14H2,1-4H3/b28-13+,30-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C\\c2c(C)nn(C)c2Oc3cccc(c3)C(F)(F)F"}, {"compound_id": 3429820, "pref_name": "8-CHLORO-5-HYDROXY-6-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "OHWBXTRBALBLEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClO3/c1-5-4-6(12)9-7(13)2-3-8(14)10(9)11(5)15/h2-4,15H,1H3", "smiles": "Cc1cc(Cl)c2C(=O)C=CC(=O)c2c1O"}, {"compound_id": 3258904, "pref_name": "[1,1'-BIPHENYL]-4-SULPHONYL CHLORIDE", "inchikey": "ALBQXDHCMLLQMB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9ClO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H", "smiles": "O=S(=O)(Cl)C=1C=CC(=CC1)C=2C=CC=CC2"}, {"compound_id": 3234015, "pref_name": "ETHYL (17-AZIDO-3\u00df,16A-DIHYDROXYPREGN-5-EN-20-YLIDENE)CARBAZATE", "inchikey": "STCBBMFHAJQVTA-BLFIMETGSA-N", "inchi": "InChI=1/C24H37N5O4/c1-5-33-21(32)27-26-14(2)24(28-29-25)20(31)13-19-17-7-6-15-12-16(30)8-10-22(15,3)18(17)9-11-23(19,24)4/h6,16-20,30-31H,5,7-13H2,1-4H3,(H,27,32)", "smiles": "[N-]=[N+]=NC1(C(=NNC(=O)OCC)C)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C"}, {"compound_id": 3218854, "pref_name": "A-[4-[2-(DIETHYLAMINO)ETHOXY]PHENYL]-A-PHENYLPHENETHYL ALCOHOL", "inchikey": "ZHLXWJSSVXYFJC-UHFFFAOYSA-N", "inchi": "InChI=1/C26H31NO2/c1-3-27(4-2)19-20-29-25-17-15-24(16-18-25)26(28,23-13-9-6-10-14-23)21-22-11-7-5-8-12-22/h5-18,28H,3-4,19-21H2,1-2H3", "smiles": "OC(C=1C=CC=CC1)(C2=CC=C(OCCN(CC)CC)C=C2)CC=3C=CC=CC3"}, {"compound_id": 3262043, "pref_name": "ACETAMIDE, N-(4-BUTOXYPHENYL)-", "inchikey": "JYMFGHFNWSMPBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-3-4-9-15-12-7-5-11(6-8-12)13-10(2)14/h5-8H,3-4,9H2,1-2H3,(H,13,14)", "smiles": "CCCCOc1ccc(NC(=O)C)cc1"}, {"compound_id": 2322405, "pref_name": "ETHAMSYLATE", "inchikey": "HBGOLJKPSFNJSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O5S.C4H11N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-3-5-4-2/h1-3,7-8H,(H,9,10,11);5H,3-4H2,1-2H3", "smiles": "CCNCC.O=S(=O)(O)c1cc(O)ccc1O"}, {"compound_id": 3202303, "pref_name": "\u00df-FLUORO-\u00df,\u00df,2,4,6-PENTANITROPHENETOLE", "inchikey": "UTIOXNJCGBCKFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4FN5O11/c9-8(13(21)22,14(23)24)3-25-7-5(11(17)18)1-4(10(15)16)2-6(7)12(19)20/h1-2H,3H2", "smiles": "O=[N+]([O-])C=1C=C(C(OCC(F)([N+](=O)[O-])[N+](=O)[O-])=C(C1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3199970, "pref_name": "PERFLUOROHEXANOYL FLUORIDE", "inchikey": "XATLHBQMSOZWBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12O/c7-1(19)2(8,9)3(10,11)4(12,13)5(14,15)6(16,17)18", "smiles": "O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3442330, "pref_name": "4ALPHA,10-DIMETHYL-TRANS-DECAL-3BETA-OL", "inchikey": "BRWPYGYOJJCLAB-BJDJZHNGSA-N", "inchi": "InChI=1S/C12H22O/c1-9-10-5-3-4-7-12(10,2)8-6-11(9)13/h9-11,13H,3-8H2,1-2H3/t9-,10-,11-,12-/m0/s1", "smiles": "C[C@@H]1[C@@H](O)CC[C@]2(C)CCCC[C@@H]12"}, {"compound_id": 3257776, "pref_name": "CEFDITOREN", "inchikey": "KMIPKYQIOVAHOP-YLGJWRNMSA-N", "inchi": "InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1", "smiles": "CC1=C(SC=N1)/C=CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=NOC)/C4=CSC(=N4)N)SC2)C(=O)O"}, {"compound_id": 3445531, "pref_name": "(Z)-5-(2-(4-CHLORO-BENZYLSULFANYL)-4-CHLORO-THIAZOL-5-YL-METHYLENE)-3-(4-FLUOROBENZYL)-THIAZOLIDINE-2,4-DIONE", "inchikey": "YZTBYIDWGONUAO-MFOYZWKCSA-N", "inchi": "InChI=1S/C21H13Cl2FN2O2S3/c22-14-5-1-13(2-6-14)11-29-20-25-18(23)16(30-20)9-17-19(27)26(21(28)31-17)10-12-3-7-15(24)8-4-12/h1-9H,10-11H2/b17-9-", "smiles": "Fc1ccc(CN2C(=O)S\\C(=C/c3sc(SCc4ccc(Cl)cc4)nc3Cl)\\C2=O)cc1"}, {"compound_id": 3228319, "pref_name": "CYCLOHEXENE OXIDE", "inchikey": "ZWAJLVLEBYIOTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2", "smiles": "C1CCC2OC2C1"}, {"compound_id": 3212358, "pref_name": "2-NAPHTHALENOL, 1,1'-THIOBIS-", "inchikey": "HGYMQZVPTMKXGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O2S/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H", "smiles": "Oc1ccc2ccccc2c1Sc1c2ccccc2ccc1O"}, {"compound_id": 3448503, "pref_name": "N-[[3-[(3-BROMOPHENYL)METHYL]-2-FURYL]OXY-(DIETHYLAMINO)PHOSPHORYL]-N-ETHYL-ETHANAMINE", "inchikey": "FBGMKERTBWIXKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28BrN2O3P/c1-5-21(6-2)26(23,22(7-3)8-4)25-19-17(12-13-24-19)14-16-10-9-11-18(20)15-16/h9-13,15H,5-8,14H2,1-4H3", "smiles": "CCN(CC)P(=O)(Oc1occc1Cc2cccc(Br)c2)N(CC)CC"}, {"compound_id": 3204146, "pref_name": "1-XYLENE-1H-PYRROLE-2,5-DIONE", "inchikey": "VMDQUQBEIFMAIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-8-4-3-5-9(2)12(8)13-10(14)6-7-11(13)15/h3-7H,1-2H3", "smiles": "Cc1cccc(C)c1N2C(=O)C=CC2=O"}, {"compound_id": 3459005, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-((R)-2-MERCAPTO-3-METHOXYPROPANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "FPDVGQSEODEEEQ-BPGUCPLFSA-N", "inchi": "InChI=1S/C25H30N2O5S/c1-32-16-21(33)22(28)27-25(13-5-6-14-25)24(31)26-20(23(29)30)15-17-9-11-19(12-10-17)18-7-3-2-4-8-18/h2-4,7-12,20-21,33H,5-6,13-16H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t20?,21-/m1/s1", "smiles": "COC[C@@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 3205906, "pref_name": "TRISODIUM 5-[[4-[[7-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-1-NAPHTHYL]AZO]SALICYLATE", "inchikey": "JVCDGUBEFXLBRU-UHFFFAOYSA-K", "inchi": "InChI=1/C37H25N7O11S2.3Na/c38-20-6-9-23-19(13-20)15-32(57(53,54)55)33(35(23)46)43-40-21-7-5-18-14-31(56(50,51)52)34(36(47)26(18)16-21)44-42-29-11-10-28(24-3-1-2-4-25(24)29)41-39-22-8-12-30(45)27(17-22)37(48)49;;;/h1-17,45-47H,38H2,(H,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(N=NC3=C(O)C4=CC(N=NC=5C(O)=C6C=CC(N)=CC6=CC5S(=O)(=O)[O-])=CC=C4C=C3S(=O)(=O)[O-])C=7C=CC=CC27)=CC=C1O"}, {"compound_id": 3239646, "pref_name": "CYCLOHEX-4-ENE-1,2-DICARBOXYLIC ACID", "inchikey": "ILUAAIDVFMVTAU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)", "smiles": "O=C(O)C1CC=CCC1C(=O)O"}, {"compound_id": 3433120, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-1-(4-FLUOROPHENYL)-2-OXOETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "RYVMFYRKVWRFSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClFN4O2S/c1-15-8-13-20(14-21(15)26)31(25(33)23-16(2)29-30-34-23)22(17-9-11-18(27)12-10-17)24(32)28-19-6-4-3-5-7-19/h8-14,19,22H,3-7H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3ccc(F)cc3)C(=O)c4snnc4C"}, {"compound_id": 3204202, "pref_name": "1,3,5-TRIBROMO-2-(2,3-DIBROMO-2-METHYLPROPOXY)BENZENE", "inchikey": "WNMLTOIDDCEBNY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9Br5O/c1-10(15,4-11)5-16-9-7(13)2-6(12)3-8(9)14/h2-3H,4-5H2,1H3", "smiles": "BrC=1C=C(Br)C(OCC(Br)(C)CBr)=C(Br)C1"}, {"compound_id": 3220896, "pref_name": "TESTOSTERONE ACETATE", "inchikey": "DJPZSBANTAQNFN-PXQJOHHUSA-N", "inchi": "InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1", "smiles": "CC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C"}, {"compound_id": 3193717, "pref_name": "D-MANNITOL 1-PHOSPHATE", "inchikey": "GACTWZZMVMUKNG-KVTDHHQDSA-N", "inchi": "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1", "smiles": "C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O"}, {"compound_id": 3426749, "pref_name": "7-METHOXYFLAVONE", "inchikey": "QKNDCRMJDZLFEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-10H,1H3", "smiles": "COc1ccc2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3214600, "pref_name": "PENTANE, 1,1,1,2,2,3,4,5,5,5-DECAFLUORO-, (3R,4R)-", "inchikey": "RIQRGMUSBYGDBL-JCYAYHJZSA-N", "inchi": "InChI=1S/C5H2F10/c6-1(2(7)4(10,11)12)3(8,9)5(13,14)15/h1-2H/t1-,2-/m1/s1", "smiles": "F[C@H]([C@@H](F)C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3258929, "pref_name": "[3-(1,1-DIMETHYLETHYL)PHENOXY]ACETIC ACID", "inchikey": "TZCJVGQCSABBGD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O3/c1-12(2,3)9-5-4-6-10(7-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)", "smiles": "O=C(O)COC1=CC=CC(=C1)C(C)(C)C"}, {"compound_id": 3234673, "pref_name": "1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-", "inchikey": "WMBOCUXXNSOQHM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3", "smiles": "O=C1OC(=CCCC)c2ccccc12"}, {"compound_id": 3220378, "pref_name": "N-(3-(DIMETHYLAMINO)PROPYL)-N'-(3-((3-(DIMETHYLAMINO)PROPYL)AMINO)PROPYL)PROPANE-1,3-DIAMINE", "inchikey": "JSLHZPPSKXAHBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H39N5/c1-20(2)15-7-13-18-11-5-9-17-10-6-12-19-14-8-16-21(3)4/h17-19H,5-16H2,1-4H3", "smiles": "CN(C)CCCNCCCNCCCNCCCN(C)C"}, {"compound_id": 3205940, "pref_name": "1,5-DIMETHYLHEX-4-ENYL ACETATE", "inchikey": "ZAKWGQOSOHQPJA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3", "smiles": "O=C(OC(C)CCC=C(C)C)C"}, {"compound_id": 3248928, "pref_name": "PHENOL, 2,5-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "KDBZVULQVCUNNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6/h7-9,15H,1-6H3", "smiles": "CC(C)(C)c1cc(O)c(cc1)C(C)(C)C"}, {"compound_id": 3225203, "pref_name": "ETHYL 4-ISOTHIOCYANATOBENZOATE", "inchikey": "MLOJHUCMCKBDLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(cc1)N=C=S"}, {"compound_id": 3222741, "pref_name": "2,4,5-TRIMETHOXYBENZOPHENONE", "inchikey": "CWXBRVFPEIGVSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O4/c1-18-13-10-15(20-3)14(19-2)9-12(13)16(17)11-7-5-4-6-8-11/h4-10H,1-3H3", "smiles": "COc1cc(OC)c(cc1OC)C(=O)c1ccccc1"}, {"compound_id": 3217120, "pref_name": "BIS(P-ANILINOPHENYL)[4-[(3-METHYLPHENYL)AMINO]PHENYL]METHYLIUM SULPHATE (2:1)", "inchikey": "KAYDFEZJPMWJMG-UHFFFAOYSA-L", "inchi": "InChI=1/2C38H33N3.H2O4S/c2*1-28-9-8-14-37(27-28)41-36-25-19-31(20-26-36)38(29-15-21-34(22-16-29)39-32-10-4-2-5-11-32)30-17-23-35(24-18-30)40-33-12-6-3-7-13-33;1-5(2,3)4/h2*2-27,38-41H,1H3;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "O=S(=O)([O-])[O-].C=1C=CC(=CC1)NC2=CC=C(C=C2)[C+](C3=CC=C(C=C3)NC=4C=CC=CC4)C5=CC=C(C=C5)NC6=CC=CC(=C6)C.C=1C=CC(=CC1)NC2=CC=C(C=C2)[C+](C3=CC=C(C=C3)NC=4C=CC=CC4)C5=CC=C(C=C5)NC6=CC=CC(=C6)C"}, {"compound_id": 3459175, "pref_name": "3-(5-(2-HYDROXY-5-METHYLBENZOYL)PYRIDIN-2-YL)-3H-BENZO-[F]COUMARIN", "inchikey": "FQMNZHOAVFPAGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H17NO4/c1-15-6-10-23(28)21(12-15)25(29)17-7-9-22(27-14-17)20-13-19-18-5-3-2-4-16(18)8-11-24(19)31-26(20)30/h2-14,28H,1H3", "smiles": "Cc1ccc(O)c(c1)C(=O)c2ccc(nc2)C3=Cc4c(OC3=O)ccc5ccccc45"}, {"compound_id": 3458073, "pref_name": "2-CINNAMOYL-3H-BENZO[F]CHROMEN-3-ONE", "inchikey": "KICFWGYQBRYVGX-ZRDIBKRKSA-N", "inchi": "InChI=1S/C22H14O3/c23-20(12-10-15-6-2-1-3-7-15)19-14-18-17-9-5-4-8-16(17)11-13-21(18)25-22(19)24/h1-14H/b12-10+", "smiles": "O=C(\\C=C\\c1ccccc1)C2=Cc3c(OC2=O)ccc4ccccc34"}, {"compound_id": 3444121, "pref_name": "2-((4-(HYDRAZINECARBONYL)PHENYL)CARBAMOYL)BENZOIC ACID", "inchikey": "XVSFOJWHSBTUKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O4/c16-18-13(19)9-5-7-10(8-6-9)17-14(20)11-3-1-2-4-12(11)15(21)22/h1-8H,16H2,(H,17,20)(H,18,19)(H,21,22)", "smiles": "NNC(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1"}, {"compound_id": 3216256, "pref_name": "8-HEPTADECENE", "inchikey": "BIQKRILZMDQPHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h15,17H,3-14,16H2,1-2H3", "smiles": "CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3205400, "pref_name": "VENLAFAXINE TP 31", "inchikey": "VQEJEHYUPFWBTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O3/c15-10-13(11-4-6-12(16)7-5-11)14(17)8-2-1-3-9-14/h4-7,10,13,16-17H,1-3,8-9H2", "smiles": "Oc1ccc(cc1)C(C=O)C1(O)CCCCC1"}, {"compound_id": 3253131, "pref_name": "2,3-DIMETHYL-7-METHOXY-8-(MORPHOLINOMETHYL)CHROMONE", "inchikey": "GJTMNUHTYIJXTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4/c1-11-12(2)22-17-13(16(11)19)4-5-15(20-3)14(17)10-18-6-8-21-9-7-18/h4-5H,6-10H2,1-3H3", "smiles": "COc1c(CN2CCOCC2)c2c(cc1)c(=O)c(C)c(C)o2"}, {"compound_id": 3242460, "pref_name": "1,1,2,2,3,3,3-HEPTAFLUORO-1-(VINYLOXY)PROPANE", "inchikey": "DAVCAHWKKDIRLY-UHFFFAOYSA-N", "inchi": "InChI=1/C5H3F7O/c1-2-13-5(11,12)3(6,7)4(8,9)10/h2H,1H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)OC=C"}, {"compound_id": 3200635, "pref_name": "2-PROPANAMINE, N,N-DIETHYL-", "inchikey": "ULWOJODHECIZAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17N/c1-5-8(6-2)7(3)4/h7H,5-6H2,1-4H3", "smiles": "CCN(CC)C(C)C"}, {"compound_id": 3247037, "pref_name": "DIBENZYLFLUORESCEIN", "inchikey": "YZJGKSLPSGPFEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H24O5/c35-25-15-17-29-31(19-25)39-32-20-26(37-21-23-9-3-1-4-10-23)16-18-30(32)33(29)27-13-7-8-14-28(27)34(36)38-22-24-11-5-2-6-12-24/h1-20H,21-22H2", "smiles": "c1ccc(cc1)COc1ccc2c(c1)oc1cc(=O)ccc1c2c1ccccc1C(=O)OCc1ccccc1"}, {"compound_id": 3431961, "pref_name": "DISULFOTON", "inchikey": "DOFZAZXDOSGAJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3", "smiles": "CCOP(=S)(OCC)SCCSCC"}, {"compound_id": 3451389, "pref_name": "2-(6-METHOXYNAPHTHALEN-2-YL)-N'-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYL)PROPANEHYDRAZIDE", "inchikey": "QVLQHVXMZZJHPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N2O4/c1-17(19-5-7-23-15-25(33-3)11-9-21(23)13-19)27(31)29-30-28(32)18(2)20-6-8-24-16-26(34-4)12-10-22(24)14-20/h5-18H,1-4H3,(H,29,31)(H,30,32)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)NNC(=O)C(C)c3ccc4cc(OC)ccc4c3"}, {"compound_id": 3427051, "pref_name": "7-METHOXY-2-TRIFLUOROMETHYL-3H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID (3,5-DICHLORO-PYRIDIN-4-YL)-AMIDE ", "inchikey": "NKESBLJNJIVASL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2F3N4O2/c1-26-9-3-2-6(10-12(9)24-14(23-10)15(18,19)20)13(25)22-11-7(16)4-21-5-8(11)17/h2-5H,1H3,(H,23,24)(H,21,22,25)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3[nH]c(nc13)C(F)(F)F"}, {"compound_id": 3427286, "pref_name": "4-NITRO-3',4',5'-TRIMETHOXYCHALCONE ", "inchikey": "PGLMCDFGQNAYCR-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H17NO6/c1-23-16-10-13(11-17(24-2)18(16)25-3)15(20)9-6-12-4-7-14(8-5-12)19(21)22/h4-11H,1-3H3/b9-6+", "smiles": "COc1cc(cc(OC)c1OC)C(=O)\\C=C\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3433855, "pref_name": "1-(2-PHENYLBUTANOYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "NKGOVHQYTPMJKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O2/c1-4-16(15-10-6-5-7-11-15)19(23)22-18-13-9-8-12-17(18)21(14(2)3)20(22)24/h5-13,16H,2,4H2,1,3H3", "smiles": "CCC(C(=O)N1C(=O)N(C(=C)C)c2ccccc12)c3ccccc3"}, {"compound_id": 3203468, "pref_name": "4-FORMYLAMINOANTIPYRINE", "inchikey": "WSJBSKRPKADYRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)", "smiles": "O=C2C(NC=O)=C(C)N(C)N2c1ccccc1"}, {"compound_id": 3234933, "pref_name": "7-CHLORO-4-METHYLQUINOLINE", "inchikey": "OUFGWFRCXZIEPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClN/c1-7-4-5-12-10-6-8(11)2-3-9(7)10/h2-6H,1H3", "smiles": "Cc1c2ccc(Cl)cc2ncc1"}, {"compound_id": 3209529, "pref_name": "DIPHENYLMETHYL 2-BROMO-2-METHYLPROPIONATE", "inchikey": "NKNPNXLUEMIZFU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H17BrO2/c1-17(2,18)16(19)20-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3", "smiles": "O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C(Br)(C)C"}, {"compound_id": 3459490, "pref_name": "2-(5-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)THIAZOL-4(5H)-ONE", "inchikey": "NQPCZYQNEWDAEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN4O2S/c1-12-2-7-17-14(8-12)9-16(21(23)24-17)19-10-18(13-3-5-15(28)6-4-13)26-27(19)22-25-20(29)11-30-22/h2-9,19,28H,10-11H2,1H3", "smiles": "Cc1ccc2nc(Cl)c(cc2c1)C3CC(=NN3C4=NC(=O)CS4)c5ccc(O)cc5"}, {"compound_id": 3197133, "pref_name": "[2S-[2R*[R*(R*)]]]-N-[2-[4-(AMINOCARBONYL)-3-THIAZOLIDINYL]-1-(1H-IMIDAZOL-4-YLMETHYL)-2-OXOETHYL]-6-OXOPIPERIDINE-2-CARBOXAMIDE", "inchikey": "OGUDACTYCTVDNZ-SDDRHHMPSA-N", "inchi": "InChI=1S/C16H22N6O4S/c17-14(24)12-6-27-8-22(12)16(26)11(4-9-5-18-7-19-9)21-15(25)10-2-1-3-13(23)20-10/h5,7,10-12H,1-4,6,8H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12+/m0/s1", "smiles": "NC(=O)[C@H]1CSCN1C(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@@H]3CCCC(=O)N3"}, {"compound_id": 3441775, "pref_name": "2,5-DIANILINO-3,6-DICHLORO-1,4-BENZOQUINONE ", "inchikey": "GLYBJBRBLQVBDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2N2O2/c19-13-15(21-11-7-3-1-4-8-11)17(23)14(20)16(18(13)24)22-12-9-5-2-6-10-12/h1-10,21-22H", "smiles": "ClC1=C(Nc2ccccc2)C(=O)C(=C(Nc3ccccc3)C1=O)Cl"}, {"compound_id": 3251649, "pref_name": "4-BROMO-2-METHYLBENZOIC ACID", "inchikey": "RVCJOGNLYVNRDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "Cc1c(ccc(Br)c1)C(=O)O"}, {"compound_id": 3206056, "pref_name": "1-ACETAMIDOCINNAMIC ACID", "inchikey": "XODAOBAZOQSFDS-JXMROGBWSA-N", "inchi": "InChI=1/C11H11NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)", "smiles": "O=C(O)C(N=C(O)C)=CC=1C=CC=CC1"}, {"compound_id": 3195212, "pref_name": "PINACOLYL METHYLPHOSPHONOFLUORIDATE", "inchikey": "GRXKLBBBQUKJJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3", "smiles": "CC(OP(C)(F)=O)C(C)(C)C"}, {"compound_id": 3436062, "pref_name": "7-BUTOXYHESPERETIN", "inchikey": "NANUQZJLHGTUFL-SFHVURJKSA-N", "inchi": "InChI=1S/C20H22O6/c1-3-4-7-25-13-9-15(22)20-16(23)11-18(26-19(20)10-13)12-5-6-17(24-2)14(21)8-12/h5-6,8-10,18,21-22H,3-4,7,11H2,1-2H3/t18-/m0/s1", "smiles": "CCCCOc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(OC)c(O)c3"}, {"compound_id": 3208623, "pref_name": "N-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHYL)BENZAMIDE", "inchikey": "WYBRZOBLOVHIOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3/c1-10-15-9-12(17(19)20)16(10)8-7-14-13(18)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,14,18)", "smiles": "Cc1ncc(n1CCNC(=O)c1ccccc1)[N+](=O)[O-]"}, {"compound_id": 3220643, "pref_name": "4-AMINO-2,5-DIMETHYLPHENOL", "inchikey": "JSWVCUXQICMATE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,9H2,1-2H3", "smiles": "Cc1cc(N)c(C)cc1O"}, {"compound_id": 3230230, "pref_name": "[1S-(1A,2A,11BA)]-1,7,8,11B-TETRAHYDRO-1-HYDROXY-2-METHOXY-11B-METHYLCYCLOPENTA[7,8]PHENANTHRO[10,1-BC]FURAN-3,6,9(2H)-TRIONE", "inchikey": "YEIGUXGHHKAURB-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16O6/c1-20-11-5-3-8-9(4-6-12(8)21)13(11)16(23)17-14(20)10(7-26-17)15(22)18(25-2)19(20)24/h3,5,7,18-19,24H,4,6H2,1-2H3", "smiles": "O=C1C=2OC=C3C(=O)C(OC)C(O)C(C4=CC=C5C(=O)CCC5=C14)(C23)C"}, {"compound_id": 3221857, "pref_name": "4-[[[(3,4-DICHLOROPHENYL)AMINO]CARBONYL]AMINO]-N,N,N-TRIMETHYLANILINIUM METHYL SULPHATE", "inchikey": "WXQQPYXFJSTNRG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17Cl2N3O.CH4O4S/c1-21(2,3)13-7-4-11(5-8-13)19-16(22)20-12-6-9-14(17)15(18)10-12;1-5-6(2,3)4/h4-10H,1-3H3,(H-,19,20,22);1H3,(H,2,3,4)", "smiles": "O=C(NC1=CC=C(C=C1)[N+](C)(C)C)NC2=CC=C(Cl)C(Cl)=C2.O=S(=O)([O-])OC"}, {"compound_id": 3193618, "pref_name": "MY 40.20", "inchikey": "MBLJZGSJLSUHRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O5S/c1-6-8-5-7(10(11)12)9(6)3-4-15-16(2,13)14/h5H,3-4H2,1-2H3", "smiles": "Cc1ncc(n1CCOS(=O)(=O)C)[N+](=O)[O-]"}, {"compound_id": 3440789, "pref_name": "TRANS-(R)-3-CHLORO-3-METHYL-1-TRIFLUOROMETHY-N-[3-(2-FLUOROPHENYL)OXY-2-PROPYL]CYCLOBUTANECARBOXAMIDE", "inchikey": "QHHDVXLBHHBKLP-KMUNFCNLSA-N", "inchi": "InChI=1S/C16H18ClF4NO2/c1-10(7-24-12-6-4-3-5-11(12)18)22-13(23)15(16(19,20)21)8-14(2,17)9-15/h3-6,10H,7-9H2,1-2H3,(H,22,23)/t10-,14-,15+/m1/s1", "smiles": "C[C@H](COc1ccccc1F)NC(=O)[C@@]2(C[C@@](C)(Cl)C2)C(F)(F)F"}, {"compound_id": 3194784, "pref_name": "HEXURONIC ACID", "inchikey": "AEMOLEFTQBMNLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)", "smiles": "OC1C(O)C(O)C(O)C(C(O)=O)O1"}, {"compound_id": 3436997, "pref_name": "2-AMINO-5-OXO-4-(2-PHENYL-1H-INDOL-3-YL)-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "BYEQZUJTFRJJAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19N3O2/c25-13-16-20(22-18(28)11-6-12-19(22)29-24(16)26)21-15-9-4-5-10-17(15)27-23(21)14-7-2-1-3-8-14/h1-5,7-10,20,27H,6,11-12,26H2", "smiles": "NC1=C(C#N)C(C2=C(CCCC2=O)O1)c3c([nH]c4ccccc34)c5ccccc5"}, {"compound_id": 3219129, "pref_name": "3-(P-ISOPROPYLPHENYL)-2-METHYL-1-(PHENETHYLOXY)PROPANOL", "inchikey": "UFSYSTJMMODDEE-UHFFFAOYSA-N", "inchi": "InChI=1/C21H28O2/c1-16(2)20-11-9-19(10-12-20)15-17(3)21(22)23-14-13-18-7-5-4-6-8-18/h4-12,16-17,21-22H,13-15H2,1-3H3", "smiles": "OC(OCCC=1C=CC=CC1)C(C)CC2=CC=C(C=C2)C(C)C"}, {"compound_id": 3460216, "pref_name": "N'-[(1E)-2-METHYL-5-(PROP-1-EN-2-YL)CYCLOHEX-2-EN-1-YLIDENE]PYRIDINE-4-CARBOHYDRAZIDE", "inchikey": "DFJXENPTGLEKTN-OBGWFSINSA-N", "inchi": "InChI=1S/C16H19N3O/c1-11(2)14-5-4-12(3)15(10-14)18-19-16(20)13-6-8-17-9-7-13/h4,6-9,14H,1,5,10H2,2-3H3,(H,19,20)/b18-15+", "smiles": "CC(=C)C1CC=C(C)\\C(=N\\NC(=O)c2ccncc2)\\C1"}, {"compound_id": 3234596, "pref_name": "2,2-DIMETHYLPROPANE-1,3-DIYL BISHEPTANOATE", "inchikey": "NRTKYSGFUISGRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36O4/c1-5-7-9-11-13-17(20)22-15-19(3,4)16-23-18(21)14-12-10-8-6-2/h5-16H2,1-4H3", "smiles": "O=C(OCC(C)(C)COC(=O)CCCCCC)CCCCCC"}, {"compound_id": 2123335, "pref_name": "CARIPRAZINE HYDROCHLORIDE", "inchikey": "GPPJWWMREQHLQT-BHQIMSFRSA-N", "inchi": "InChI=1S/C21H32Cl2N4O.ClH/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23;/h3-5,16-17H,6-15H2,1-2H3,(H,24,28);1H/t16-,17-;", "smiles": "CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl"}, {"compound_id": 3449802, "pref_name": "(R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "SGHMACLGQOLUMH-SNVBAGLBSA-N", "inchi": "InChI=1S/C17H14F6N2O/c1-10(11-5-3-2-4-6-11)24-15(26)25-14-8-12(16(18,19)20)7-13(9-14)17(21,22)23/h2-10H,1H3,(H2,24,25,26)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2ccccc2"}, {"compound_id": 2124265, "pref_name": "INDECAINIDE HYDROCHLORIDE", "inchikey": "NXNSCUZKMVYAJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O.ClH/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20;/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23);1H", "smiles": "CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21.Cl"}, {"compound_id": 3260690, "pref_name": "2,5-DIFLUOROBENZENESULFONYL CHLORIDE", "inchikey": "CELLJWUVMKEJDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClF2O2S/c7-12(10,11)6-3-4(8)1-2-5(6)9/h1-3H", "smiles": "Fc1ccc(F)c(c1)[S](Cl)(=O)=O"}, {"compound_id": 3447809, "pref_name": "2-(4-FLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-3-(TRIMETHYLSILYL)PENTAN-2-OL", "inchikey": "HBDZRKGGXRWRAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24FN3OSi/c1-5-15(22(2,3)4)16(21,10-20-12-18-11-19-20)13-6-8-14(17)9-7-13/h6-9,11-12,15,21H,5,10H2,1-4H3", "smiles": "CCC(C(O)(Cn1cncn1)c2ccc(F)cc2)[Si](C)(C)C"}, {"compound_id": 3201187, "pref_name": "N(2)-DIMETHYLGUANINE", "inchikey": "XMSMHKMPBNTBOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N5O/c1-12(2)7-10-5-4(6(13)11-7)8-3-9-5/h3H,1-2H3,(H2,8,9,10,11,13)", "smiles": "CN(C)c1nc(=O)c2[nH]cnc2[nH]1"}, {"compound_id": 3229607, "pref_name": "HC YELLOW 6", "inchikey": "XDHQHBSDKYPJRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11F3N2O4/c11-10(12,13)6-1-2-8(9(3-6)15(18)19)14-4-7(17)5-16/h1-3,7,14,16-17H,4-5H2", "smiles": "OCC(O)CNc1ccc(cc1[N+]([O-])=O)C(F)(F)F"}, {"compound_id": 3240963, "pref_name": "ACETIC ACID, OXO(PHENYLAMINO)-", "inchikey": "PQJZHMCWDKOPQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)", "smiles": "OC(=O)C(=O)Nc1ccccc1"}, {"compound_id": 3449863, "pref_name": "(-)-(S)-ETHYL 3-(3-(1-PHENYLETHYL)UREIDO)BENZOATE ", "inchikey": "SLOMJAZUWPWGSY-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-3-23-17(21)15-10-7-11-16(12-15)20-18(22)19-13(2)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3,(H2,19,20,22)/t13-/m0/s1", "smiles": "CCOC(=O)c1cccc(NC(=O)N[C@@H](C)c2ccccc2)c1"}, {"compound_id": 3253295, "pref_name": "SODIUM OLEATE", "inchikey": "BCKXLBQYZLBQEK-KVVVOXFISA-M", "inchi": "InChI=1/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCC=C/CCCCCCCC(=O)[O-]"}, {"compound_id": 3452132, "pref_name": "N-(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)-3-PHENYL-N-PROPYLPROPANAMIDE", "inchikey": "YGMVKHHAYZQLBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H45N3O3S/c1-3-24-37(34(38)20-19-29-13-7-4-8-14-29)32-22-26-36(27-23-32)25-21-31(30-15-9-5-10-16-30)28-35(2)41(39,40)33-17-11-6-12-18-33/h4-18,31-32H,3,19-28H2,1-2H3", "smiles": "CCCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)CCc4ccccc4"}, {"compound_id": 3440611, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-6-(4-NITROPHENYL)-2-PHENYL-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "MLLMLZZUDVOHHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C59H46F2N8O6S2/c1-74-50-31-13-36(34-48(50)58-64(42-23-27-46(28-24-42)68(70)71)56-54(76-58)52(38-15-19-40(60)20-16-38)66(62-56)44-9-5-3-6-10-44)33-37-14-32-51(75-2)49(35-37)59-65(43-25-29-47(30-26-43)69(72)73)57-55(77-59)53(39-17-21-41(61)22-18-39)67(63-57)45-11-7-4-8-12-45/h3-32,34-35,52-55,58-59H,33H2,1-2H3", "smiles": "COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(N=C4N3c5ccc(cc5)[N+](=O)[O-])c6ccccc6)c7ccc(F)cc7)cc1C8SC9C(N(N=C9N8c%10ccc(cc%10)[N+](=O)[O-])c%11ccccc%11)c%12ccc(F)cc%12"}, {"compound_id": 3444559, "pref_name": "3,5-DIBENZOYL-6-PHENYLPYRIDINE-2(1H)-ONE", "inchikey": "QGAILZIDFDOLKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17NO3/c27-23(18-12-6-2-7-13-18)20-16-21(24(28)19-14-8-3-9-15-19)25(29)26-22(20)17-10-4-1-5-11-17/h1-16H,(H,26,29)", "smiles": "O=C(C1=C(NC(=O)C(=C1)C(=O)c2ccccc2)c3ccccc3)c4ccccc4"}, {"compound_id": 3239120, "pref_name": "N-(2-BENZOYL-4-NITROPHENYL)-2-BROMOACETAMIDE", "inchikey": "USZJZGVAIGKLRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11BrN2O4/c16-9-14(19)17-13-7-6-11(18(21)22)8-12(13)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,19)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)CBr)c(c1)C(=O)c1ccccc1"}, {"compound_id": 3202619, "pref_name": "(PERFLUOROOCTYL)ETHYL HYDROGEN FUMARATE", "inchikey": "ULSWUGAAPQZIFJ-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H7F17O4/c15-7(16,3-4-35-6(34)2-1-5(32)33)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-2H,3-4H2,(H,32,33)/b2-1+", "smiles": "OC(=O)C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3207904, "pref_name": "[D-LEU1]MC-LR", "inchikey": "PYRKYAINAPVHFV-OGPAHFFASA-N", "inchi": "InChI=1S/C52H80N10O12/c1-28(2)24-39-48(68)60-40(25-29(3)4)49(69)61-43(51(72)73)33(8)45(65)57-37(18-15-23-55-52(53)54)47(67)56-36(20-19-30(5)26-31(6)41(74-11)27-35-16-13-12-14-17-35)32(7)44(64)58-38(50(70)71)21-22-42(63)62(10)34(9)46(66)59-39/h12-14,16-17,19-20,26,28-29,31-33,36-41,43H,9,15,18,21-25,27H2,1-8,10-11H3,(H,56,67)(H,57,65)(H,58,64)(H,59,66)(H,60,68)(H,61,69)(H,70,71)(H,72,73)(H4,53,54,55)/b20-19+,30-26+/t31-,32-,33-,36-,37-,38+,39+,40-,41-,43+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3249010, "pref_name": "RAFOXANIDE", "inchikey": "NEMNPWINWMHUMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)", "smiles": "C1=CC(=CC=C1OC2=C(C=C(C=C2)NC(=O)C3=CC(=CC(=C3O)I)I)Cl)Cl"}, {"compound_id": 3194192, "pref_name": "2-METHYL-6-METHYLENE-7-OCTEN-2-OL", "inchikey": "DUNCVNHORHNONW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3", "smiles": "CC(C)(O)CCCC(=C)C=C"}, {"compound_id": 3258674, "pref_name": "DIMETHACHLOR", "inchikey": "SCCDDNKJYDZXMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3", "smiles": "COCCN(C(=O)CCl)c1c(C)cccc1C"}, {"compound_id": 3222801, "pref_name": "ISOOCTADECANAMIDE, N,N'-1,2-ETHANEDIYLBIS-", "inchikey": "FWXPXBWRCSMEIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H76N2O2/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-37(41)39-33-34-40-38(42)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-36H,5-34H2,1-4H3,(H,39,41)(H,40,42)", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3437251, "pref_name": "3-(4-AMINOPHENYL)-N-((6-FLUOROPYRIDIN-3-YL)METHYL)-N-METHYLIMIDAZO[1,2-B]PYRIDAZIN-6-AMINE", "inchikey": "WZKVWQIDSVGHLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17FN6/c1-25(12-13-2-7-17(20)22-10-13)19-9-8-18-23-11-16(26(18)24-19)14-3-5-15(21)6-4-14/h2-11H,12,21H2,1H3", "smiles": "CN(Cc1ccc(F)nc1)c2ccc3ncc(c4ccc(N)cc4)n3n2"}, {"compound_id": 3449045, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(PROPYLSULFONYL)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "TUEQTKXCJHQDIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O7S2/c1-4-9-31(25,26)14-15(23-8-6-5-7-11(23)18-14)32(27,28)22-17(24)21-16-19-12(29-2)10-13(20-16)30-3/h5-8,10H,4,9H2,1-3H3,(H2,19,20,21,22,24)", "smiles": "CCCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc3nc(OC)cc(OC)n3"}, {"compound_id": 3206220, "pref_name": "2-OXONONAN-1-AMIDE", "inchikey": "GGPGBWZFDWFGBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2/c1-2-3-4-5-6-7-8(11)9(10)12/h2-7H2,1H3,(H2,10,12)", "smiles": "CCCCCCCC(=O)C(=O)N"}, {"compound_id": 3208661, "pref_name": "METABOLITE CGA 108906 OF METALAXYL-M", "inchikey": "WFTHOCDLKYPFJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20)", "smiles": "COCC(=O)N(C(C)C(O)=O)c1c(C)cccc1C(O)=O"}, {"compound_id": 3226255, "pref_name": "N-(4-(AMINOSULPHONYL)PHENYL)ACRYLAMIDE", "inchikey": "RINSWHLCRAFXEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3S/c1-2-9(12)11-7-3-5-8(6-4-7)15(10,13)14/h2-6H,1H2,(H,11,12)(H2,10,13,14)", "smiles": "NS(=O)(=O)c1ccc(NC(=O)C=C)cc1"}, {"compound_id": 3245936, "pref_name": "9,11-OCTADECADIENOIC ACID", "inchikey": "JBYXPOFIGCOSSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+", "smiles": "CCCCCCC=CC=CCCCCCCCC(=O)O"}, {"compound_id": 3434129, "pref_name": "N',N''-DISULFANEDIYLBIS(N'-BENZOYL-N-TERT-BUTYL-3-METHYLBENZOHYDRAZIDE)", "inchikey": "MUSGSHGIAOKLMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H42N4O4S2/c1-27-17-15-23-31(25-27)33(43)39(37(3,4)5)41(35(45)29-19-11-9-12-20-29)47-48-42(36(46)30-21-13-10-14-22-30)40(38(6,7)8)34(44)32-24-16-18-28(2)26-32/h9-26H,1-8H3", "smiles": "Cc1cccc(c1)C(=O)N(N(SSN(N(C(=O)c2cccc(C)c2)C(C)(C)C)C(=O)c3ccccc3)C(=O)c4ccccc4)C(C)(C)C"}, {"compound_id": 3455701, "pref_name": "COCHLIOQUINOL II", "inchikey": "OXHDJMBSISIFAC-HECYZJHRSA-N", "inchi": "InChI=1S/C31H48O8/c1-9-16(2)24(34)18(4)19-14-20(33)23-25(35)26-29(7)12-10-21(28(5,6)36)38-22(29)11-13-30(26,8)39-27(23)31(19,37)15-17(3)32/h14,16,18,21-22,24-26,34-37H,9-13,15H2,1-8H3/t16-,18-,21+,22+,24+,25+,26+,29-,30+,31-/m0/s1", "smiles": "CC[C@H](C)[C@@H](O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](CC[C@]4(C)[C@H]3[C@@H]2O)C(C)(C)O)[C@]1(O)CC(=O)C"}, {"compound_id": 3225576, "pref_name": "3,6-BIS(DIMETHYLAMINO)-10-METHYLACRIDINIUM CHLORIDE", "inchikey": "MZQYZETURJKXIA-UHFFFAOYSA-M", "inchi": "InChI=1/C18H22N3.ClH/c1-19(2)15-8-6-13-10-14-7-9-16(20(3)4)12-18(14)21(5)17(13)11-15;/h6-12H,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].C1=CC(=CC=2C1=CC=3C=CC(=CC3[N+]2C)N(C)C)N(C)C"}, {"compound_id": 3453486, "pref_name": "METHYL 2-(2-((3-(2,4-DICHLOROPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "XLLCAPQYNQFYBX-QGOAFFKASA-N", "inchi": "InChI=1S/C22H20Cl2N2O4/c1-26-21(11-20(25-26)17-9-8-15(23)10-19(17)24)30-12-14-6-4-5-7-16(14)18(13-28-2)22(27)29-3/h4-11,13H,12H2,1-3H3/b18-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(Cl)cc3Cl"}, {"compound_id": 3242053, "pref_name": "10-METHOXYCARBAMAZEPINE", "inchikey": "PIZOFBKQWNPKDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2/c1-20-15-10-11-6-2-4-8-13(11)18(16(17)19)14-9-5-3-7-12(14)15/h2-10H,1H3,(H2,17,19)", "smiles": "COC1=Cc2c(cccc2)N(C(=O)N)c2c1cccc2"}, {"compound_id": 3212432, "pref_name": "4-(1,3-DIPHENYLBUTYL)-O-XYLENE", "inchikey": "LWURZOGQVAFYIE-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-18-14-15-23(16-19(18)2)24(22-12-8-5-9-13-22)17-20(3)21-10-6-4-7-11-21/h4-16,20,24H,17H2,1-3H3", "smiles": "C=1C=CC(=CC1)C(C2=CC=C(C(=C2)C)C)CC(C=3C=CC=CC3)C"}, {"compound_id": 3193768, "pref_name": "2,4,6-TRIMETHYL-1-NONENE", "inchikey": "QFMQAIUZMMQKTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24/c1-6-7-11(4)9-12(5)8-10(2)3/h11-12H,2,6-9H2,1,3-5H3", "smiles": "CCCC(C)CC(C)CC(=C)C"}, {"compound_id": 3458201, "pref_name": "(Z)-2-(5-((6-HYDROXYNAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "LPXOTDAXPFCUAE-MLPAPPSSSA-N", "inchi": "InChI=1S/C16H11NO4S2/c18-12-4-3-10-5-9(1-2-11(10)7-12)6-13-15(21)17(8-14(19)20)16(22)23-13/h1-7,18H,8H2,(H,19,20)/b13-6-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(O)ccc3c2)\\C1=O"}, {"compound_id": 3459635, "pref_name": "5-(2-PHENYLTHIAZOLE-4-YL)-3-(PIPERIDIN-1-YLMETHYL)-1,3,4-OXADIAZOLE-2(3H)-THIONE", "inchikey": "LCSQHUZNDFMMHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4OS2/c23-17-21(12-20-9-5-2-6-10-20)19-15(22-17)14-11-24-16(18-14)13-7-3-1-4-8-13/h1,3-4,7-8,11H,2,5-6,9-10,12H2", "smiles": "S=C1OC(=NN1CN2CCCCC2)c3csc(n3)c4ccccc4"}, {"compound_id": 3211255, "pref_name": "1-[3-(2-METHOXY-5-NITROPHENOXY)PROPYL]-4-METHYLPIPERAZINE", "inchikey": "GIODEEXALCHTQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3O4/c1-16-7-9-17(10-8-16)6-3-11-22-15-12-13(18(19)20)4-5-14(15)21-2/h4-5,12H,3,6-11H2,1-2H3", "smiles": "COc1ccc(cc1OCCCN1CCN(C)CC1)[N+]([O-])=O"}, {"compound_id": 3205506, "pref_name": "TRICHLOROTHIAZOLE", "inchikey": "FDWSIACICRBLGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl3NS/c4-1-2(5)8-3(6)7-1", "smiles": "Clc1nc(Cl)c(Cl)s1"}, {"compound_id": 3261255, "pref_name": "METOLACHLOR ESA", "inchikey": "CIGKZVUEZXGYSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)", "smiles": "O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O"}, {"compound_id": 3199910, "pref_name": "2-METHYL-1-PHENYLBUTAN-2-OL", "inchikey": "FTZBYXCNXOPJEL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O/c1-3-11(2,12)9-10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3", "smiles": "OC(C)(CC=1C=CC=CC1)CC"}, {"compound_id": 3224056, "pref_name": "1-[[3-(1,4-DIHYDRO-5-METHYL-4-OXO-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-2-YL)-4-ETHOXYPHENYL]SULFONYL]-PIPERAZINE", "inchikey": "OKUKNGDVADFTHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N6O4S/c1-4-6-18-23-14(3)19-21(28)24-20(25-27(18)19)16-13-15(7-8-17(16)31-5-2)32(29,30)26-11-9-22-10-12-26/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,24,25,28)", "smiles": "CCCc1nc(c2n1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCNCC1)C"}, {"compound_id": 3451837, "pref_name": "2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)-N-(3-METHOXYPHENYL)ACETAMIDE", "inchikey": "CFGLEKXFVLTCJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O4S/c1-13-20-19(16-9-4-5-10-17(16)29(26,27)23(20)2)22-24(13)12-18(25)21-14-7-6-8-15(11-14)28-3/h4-11H,12H2,1-3H3,(H,21,25)", "smiles": "COc1cccc(NC(=O)Cn2nc3c4ccccc4S(=O)(=O)N(C)c3c2C)c1"}, {"compound_id": 3242627, "pref_name": "3-BROMO-4-HYDROXYBENZONITRILE", "inchikey": "HLHNOIAOWQFNGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H", "smiles": "Oc1ccc(cc1Br)C#N"}, {"compound_id": 3254331, "pref_name": "TIXADIL", "inchikey": "OSXOGVJHQHLKFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25NS/c1-18(17-19-9-3-2-4-10-19)25-16-15-20-21-11-5-7-13-23(21)26-24-14-8-6-12-22(20)24/h2-14,18,20,25H,15-17H2,1H3", "smiles": "CC(Cc1ccccc1)NCCC2c3ccccc3Sc4ccccc24"}, {"compound_id": 3205723, "pref_name": "CYCLOHEXANE-1,2-DIOL", "inchikey": "PFURGBBHAOXLIO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2", "smiles": "OC1CCCCC1O"}, {"compound_id": 3198638, "pref_name": "METHYL (16\u00df,17A,20A)-17-HYDROXYYOHIMBAN-16-CARBOXYLATE", "inchikey": "BLGXFZZNTVWLAY-DIRVCLHFSA-N", "inchi": "InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3", "smiles": "COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12"}, {"compound_id": 3222728, "pref_name": "P-SYNEPHRINE", "inchikey": "YRCWQPVGYLYSOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3", "smiles": "CNCC(O)c1ccc(O)cc1"}, {"compound_id": 3203686, "pref_name": "1,1-BIS(4-CHLOROPHENYL)ETHYLENE", "inchikey": "IEAUXBMXWDAYID-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-9H,1H2", "smiles": "Clc1ccc(cc1)C(=C)c2ccc(Cl)cc2"}, {"compound_id": 3453800, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "RNSPIHIBWPYBLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O/c1-3-14-13-7-12-9-5-4-8(2)10(11)6-9/h4-7H,3H2,1-2H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1ccc(C)c(Cl)c1"}, {"compound_id": 3206936, "pref_name": "2-((((3-(((3-HYDROXY-2,2-BIS((METHACRYLOYLOXY)METHYL)PROPOXY)CARBONYL)AMINO)TOLYL)CARBAMOYL)OXY)METHYL)-2-(HYDROXYMETHYL)PROPANE-1,3-DIYL DIMETHACRYLATE", "inchikey": "CDSYTHZTADKLLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H46N2O14/c1-21(2)28(40)46-15-34(13-38,16-47-29(41)22(3)4)19-50-32(44)36-26-11-10-25(9)27(12-26)37-33(45)51-20-35(14-39,17-48-30(42)23(5)6)18-49-31(43)24(7)8/h10-12,38-39H,1,3,5,7,13-20H2,2,4,6,8-9H3,(H,36,44)(H,37,45)", "smiles": "CC(=C)C(=O)OCC(CO)(COC(=O)NC1=CC(NC(=O)OCC(CO)(COC(=O)C(C)=C)COC(=O)C(C)=C)=C(C)C=C1)COC(=O)C(C)=C"}, {"compound_id": 3193207, "pref_name": "CEFTAZIDIME PENTAHYDRATE", "inchikey": "NMVPEQXCMGEDNH-TZVUEUGBSA-N", "inchi": "InChI=1S/C22H22N6O7S2.5H2O/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;;;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);5*1H2/b26-13-;;;;;/t14-,18-;;;;;/m1...../s1", "smiles": "O.O.O.O.O.CC(C)(ON=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O"}, {"compound_id": 3220449, "pref_name": "2-ETHOXYETHYL CHLOROACETATE", "inchikey": "KPAIAQWSRMSXDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO3/c1-2-9-3-4-10-6(8)5-7/h2-5H2,1H3", "smiles": "CCOCCOC(=O)CCl"}, {"compound_id": 3209335, "pref_name": "PROPANEDIOIC ACID, DIETHYL-, DIMETHYL ESTER", "inchikey": "AYBLPISRXMEMBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-5-9(6-2,7(10)12-3)8(11)13-4/h5-6H2,1-4H3", "smiles": "CCC(CC)(C(=O)OC)C(=O)OC"}, {"compound_id": 3460229, "pref_name": "2-BUTYL-1-[(1H-TETRAZOLE-5-YL)BIPHENYL-4-YL]METHYL)]-1-H-BENZIMIDAZOLE-5-AMINO", "inchikey": "AZOSTBNINXFBNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N7/c1-2-3-8-24-27-22-15-19(26)13-14-23(22)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15H,2-3,8,16,26H2,1H3,(H,28,29,30,31)", "smiles": "CCCCc1nc2cc(N)ccc2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3251054, "pref_name": "METHYL 4-(CARBAMOYL)-4-((4-FLUOROPHENYL)AMINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "GFVBHYAVXRMSIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18FN3O3/c1-21-13(20)18-8-6-14(7-9-18,12(16)19)17-11-4-2-10(15)3-5-11/h2-5,17H,6-9H2,1H3,(H2,16,19)", "smiles": "COC(=O)N1CCC(CC1)(Nc1ccc(F)cc1)C(=O)N"}, {"compound_id": 3212983, "pref_name": "3,4-DICHLORO-A-(TRICHLOROMETHYL)BENZYL ACETATE", "inchikey": "FSGNOVKGEXRRHD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7Cl5O2/c1-5(16)17-9(10(13,14)15)6-2-3-7(11)8(12)4-6/h2-4,9H,1H3", "smiles": "O=C(OC(C1=CC=C(Cl)C(Cl)=C1)C(Cl)(Cl)Cl)C"}, {"compound_id": 3206707, "pref_name": "BENZENE, HEXADECYLPHENOXY-", "inchikey": "WXHGASSSHSIGJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-26-22-24-28(25-23-26)29-27-20-17-15-18-21-27/h15,17-18,20-25H,2-14,16,19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 2122830, "pref_name": "ABIRATERONE ACETATE", "inchikey": "UVIQSJCZCSLXRZ-UBUQANBQSA-N", "inchi": 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"COC(=O)/C=C/C=C(C)/C=C/C=C(C)/C=CC=C(/C)C=C/C=C(/C)C=C/C(=O)O"}, {"compound_id": 3256502, "pref_name": "DL-1-ACETYL-5-OXOPROLINE", "inchikey": "AYNBBSMJRSAAHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO4/c1-4(9)8-5(7(11)12)2-3-6(8)10/h5H,2-3H2,1H3,(H,11,12)", "smiles": "CC(=O)N1C(CCC1=O)C(O)=O"}, {"compound_id": 3209972, "pref_name": "[MSER7]MC\u2010HTYR", "inchikey": "NIQDHGDEFXYGRF-AHSSRTABSA-N", "inchi": "InChI=1S/C53H76N10O14/c1-29(26-30(2)42(77-7)27-35-12-9-8-10-13-35)15-21-37-31(3)45(67)61-40(51(73)74)23-24-43(66)63(6)41(28-64)50(72)57-33(5)47(69)60-39(22-18-34-16-19-36(65)20-17-34)49(71)62-44(52(75)76)32(4)46(68)59-38(48(70)58-37)14-11-25-56-53(54)55/h8-10,12-13,15-17,19-21,26,30-33,37-42,44,64-65H,11,14,18,22-25,27-28H2,1-7H3,(H,57,72)(H,58,70)(H,59,68)(H,60,69)(H,61,67)(H,62,71)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40+,41-,42-,44+/m0/s1", "smiles": "O=C(N(C)[C@@H](CO)C(N[C@H](C)C1=O)=O)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3458212, "pref_name": "(Z)-2-(5-((6-((4-BROMOBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "FPNHRCAYTLIDSS-JMIUGGIZSA-N", "inchi": "InChI=1S/C23H16BrNO4S2/c24-18-6-2-14(3-7-18)13-29-19-8-5-16-9-15(1-4-17(16)11-19)10-20-22(28)25(12-21(26)27)23(30)31-20/h1-11H,12-13H2,(H,26,27)/b20-10-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4ccc(Br)cc4)ccc3c2)\\C1=O"}, {"compound_id": 3213367, "pref_name": "METAZACHLOR OXALIC ACID", "inchikey": "KKGLWAGKUHWHHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O2/c1-10-5-3-6-11(2)12(10)18(14(20)13(15)19)9-17-8-4-7-16-17/h3-8H,9H2,1-2H3,(H2,15,19)", "smiles": "CC1C(N(CN2C=CC=N2)C(=O)C(N)=O)=C(C)C=CC=1"}, {"compound_id": 3459119, "pref_name": 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"InChI=1S/C8H10NO6P.H2O/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;/h2-3,11H,4H2,1H3,(H2,12,13,14);1H2", "smiles": "Cc1ncc(COP(=O)(O)O)c(C=O)c1O.O"}, {"compound_id": 3209714, "pref_name": "1,9-CYCLOHEXADECADIENE", "inchikey": "QCSDLMPAQMQZOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h1-2,15-16H,3-14H2/b2-1+,16-15+", "smiles": "C1CCCC=CCCCCCCC=CCC1"}, {"compound_id": 3446866, "pref_name": "4-(3-TRIFLUOROMETHYLPHENYL)-3-PROPARGYLTHIO-4H-1,2,4-TRIAZOLE", "inchikey": "RXHGTEOINHNDAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8F3N3S/c1-2-6-19-11-17-16-8-18(11)10-5-3-4-9(7-10)12(13,14)15/h1,3-5,7-8H,6H2", "smiles": "FC(F)(F)c1cccc(c1)n2cnnc2SCC#C"}, {"compound_id": 3194652, "pref_name": "7,8-DIBROMO-1,2,3,4,11,11-HEXACHLORO-1,4,4A,5,6,7,8,9,10,10A-DECAHYDRO-1,4-METHANOBENZOCYCLOOCTENE", "inchikey": "XRFONNJUMOCNHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12Br2Cl6/c14-7-3-1-5-6(2-4-8(7)15)12(19)10(17)9(16)11(5,18)13(12,20)21/h5-8H,1-4H2", "smiles": "ClC1=C(Cl)C2(Cl)C3CCC(Br)C(Br)CCC3C1(Cl)C2(Cl)Cl"}, {"compound_id": 3261935, "pref_name": "ERUCAMIDE", "inchikey": "UAUDZVJPLUQNMU-KTKRTIGZSA-N", "inchi": "InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-", "smiles": "O=C(N)CCCCCCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3430186, "pref_name": "N-(4-ETHYLPHENYL)-2-(3-METHYL-2-(4-(PENTYLOXY)PHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "CPJVMPMQCOLVNV-IMVLJIQESA-N", "inchi": "InChI=1S/C25H31N3O2S/c1-4-6-7-16-30-23-14-12-21(13-15-23)27-25-28(3)22(18-31-25)17-24(29)26-20-10-8-19(5-2)9-11-20/h8-15,18H,4-7,16-17H2,1-3H3,(H,26,29)/b27-25+", "smiles": "CCCCCOc1ccc(cc1)\\N=C/2\\SC=C(CC(=O)Nc3ccc(CC)cc3)N2C"}, {"compound_id": 2126885, "pref_name": "GS-6620", "inchikey": "YAAQYJCOIFNMKX-RSTNYOGXSA-N", "inchi": "InChI=1S/C29H37N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,38H,14H2,1-6H3,(H,34,39)(H2,31,32,33)/t19-,22+,24+,28+,29-,45-/m0/s1", "smiles": "CC(C)OC(=O)[C@H](C)N[P@+]([O-])(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1"}, {"compound_id": 3449595, "pref_name": "1-METHYL-4-(PENTAN-3-YLCARBAMOYL)-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "CSEUJBCESDVSQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N3O4S/c1-5-8(6-2)12-10(15)9-7-14(3)13-11(9)18-19(4,16)17/h7-8H,5-6H2,1-4H3,(H,12,15)", "smiles": "CCC(CC)NC(=O)c1cn(C)nc1OS(=O)(=O)C"}, {"compound_id": 3210915, "pref_name": "DIPOTASSIUM 3,3'-SULPHONYLBIS(BENZENESULPHONATE)", "inchikey": "SCIXRAVJLLWCDJ-UHFFFAOYSA-L", "inchi": "InChI=1/C12H10O8S3.2K/c13-21(14,9-3-1-5-11(7-9)22(15,16)17)10-4-2-6-12(8-10)23(18,19)20;;/h1-8H,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2", "smiles": "[K+].[K+].O=S(=O)([O-])C1=CC=CC(=C1)S(=O)(=O)C=2C=CC=C(C2)S(=O)(=O)[O-]"}, {"compound_id": 3255368, "pref_name": "N-(1-ANILINONAPHTHALYL)-4-MALEIMIDE", "inchikey": "DUFUXAHBRPMOFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O2/c23-19-12-13-20(24)22(19)18-11-10-17(15-8-4-5-9-16(15)18)21-14-6-2-1-3-7-14/h1-13,21H", "smiles": "O=C1C=CC(=O)N1c1c2ccccc2c(Nc2ccccc2)cc1"}, {"compound_id": 3427518, "pref_name": "SID14730449 ", "inchikey": "YNFBMDWHEHETJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-8H,(H,14,15)", "smiles": "c1ccc(nc1)c2nc3ccccc3[nH]2"}, {"compound_id": 3451201, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-N,N-DIMETHYL-4-OXO-2-PROPYL-3H-IMIDAZO[4,5-C]PYRIDINE-5(4H)-CARBOXAMIDE", "inchikey": "AYRWZVZKIYYJOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N8O2/c1-4-7-22-27-21-14-15-33(26(36)32(2)3)25(35)23(21)34(22)16-17-10-12-18(13-11-17)19-8-5-6-9-20(19)24-28-30-31-29-24/h5-6,8-15H,4,7,16H2,1-3H3,(H,28,29,30,31)", "smiles": "CCCc1nc2C=CN(C(=O)N(C)C)C(=O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3427066, "pref_name": "DISOGENIN", "inchikey": "WQLVFSAGQJTQCK-VKROHFNGSA-N", "inchi": "InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C"}, {"compound_id": 3447144, "pref_name": "RS-TRANS-4-CHLORO-N-(4-CHLORO-3-METHOXYBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "DBDFHEIZBUFCPW-VMPITWQZSA-N", "inchi": "InChI=1S/C17H23Cl2NO2/c1-12(2)10-20(17(21)8-5-13(3)18)11-14-6-7-15(19)16(9-14)22-4/h5-9,12-13H,10-11H2,1-4H3/b8-5+", "smiles": "COc1cc(CN(CC(C)C)C(=O)\\C=C\\C(C)Cl)ccc1Cl"}, {"compound_id": 3443521, "pref_name": "2-HYDROXYBENZOIC ACID 4-METHYLPHENYL ESTER", "inchikey": "AMYKXJAXRJCLCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-10-6-8-11(9-7-10)17-14(16)12-4-2-3-5-13(12)15/h2-9,15H,1H3", "smiles": "Cc1ccc(OC(=O)c2ccccc2O)cc1"}, {"compound_id": 3193593, "pref_name": "NICOCLONATE", "inchikey": "XPPXHQUWVYMTDM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16ClNO2/c1-11(2)15(12-5-7-14(17)8-6-12)20-16(19)13-4-3-9-18-10-13/h3-11,15H,1-2H3", "smiles": "O=C(OC(C1=CC=C(Cl)C=C1)C(C)C)C=2C=NC=CC2"}, {"compound_id": 3220624, "pref_name": "PIPERIDINE, 4-(1,1-DIMETHYLETHYL)-", "inchikey": "HAKKTZOUPCDMCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19N/c1-9(2,3)8-4-6-10-7-5-8/h8,10H,4-7H2,1-3H3", "smiles": "CC(C)(C)C1CCNCC1"}, {"compound_id": 3226369, "pref_name": "5-THIAZOLEACETIC ACID, 4-METHYL-", "inchikey": "BHYWREOEQYCKSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2S/c1-4-5(2-6(8)9)10-3-7-4/h3H,2H2,1H3,(H,8,9)", "smiles": "Cc1c(CC(=O)O)scn1"}, {"compound_id": 3212240, "pref_name": "3,3'-METHYLENEDIPHENOL", "inchikey": "DXADWKPCWTXPOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11/h1-6,8-9,14-15H,7H2", "smiles": "Oc1cccc(Cc2cccc(O)c2)c1"}, {"compound_id": 3259942, "pref_name": "N,N'-BIS[TERT-BUTOXYCARBONYL]-L-CYSTEINE", "inchikey": "MHDQAZHYHAOTKR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28N2O8S2/c1-15(2,3)25-13(23)17-9(11(19)20)7-27-28-8-10(12(21)22)18-14(24)26-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CSSCC(NC(=O)OC(C)(C)C)C(=O)O"}, {"compound_id": 3251470, "pref_name": "QUINGESTANOL", "inchikey": "PCJFRMOEZQQSAX-AIOSZGMZSA-N", "inchi": "InChI=1S/C25H34O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,8,16,18,20-23,26H,4-7,9-15H2,2H3/t20-,21-,22-,23+,24-,25+/m0/s1", "smiles": "CC12CCC3C(CC=C4C=C(CCC34)OC3CCCC3)C1CCC2(O)C#C"}, {"compound_id": 3205878, "pref_name": "GLICONDAMIDE", "inchikey": "RXOBKRPNVDTZQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN3O5S/c1-20-18(24)22-28(25,26)14-6-3-12(4-7-14)9-10-21-17(23)15-11-13(19)5-8-16(15)27-2/h3-8,11H,9-10H2,1-2H3,(H,21,23)(H2,20,22,24)", "smiles": "CNC(=O)N[S](=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1"}, {"compound_id": 3432633, "pref_name": "IMAZETHAPYR", "inchikey": "XVOKUMIPKHGGTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)", "smiles": "CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(=O)O"}, {"compound_id": 3441366, "pref_name": "1-I-PROPYL-3-(ALPHA-HYDROXY-3-NITROBENZYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "AOOXQTMRHOWJSC-SEYXRHQNSA-N", "inchi": "InChI=1S/C14H14N2O5/c1-8(2)15-7-11(17)12(14(15)19)13(18)9-4-3-5-10(6-9)16(20)21/h3-6,8,18H,7H2,1-2H3/b13-12-", "smiles": "CC(C)N1CC(=O)\\C(=C(\\O)/c2cccc(c2)[N+](=O)[O-])\\C1=O"}, {"compound_id": 3447911, "pref_name": "2-(PYRIDIN-4-YL)BENZO[D]OXAZOLE", "inchikey": "NSTYHODPDRPTRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-8H", "smiles": "o1c(nc2ccccc12)c3ccncc3"}, {"compound_id": 3228645, "pref_name": "4P-HYDROXY-3-METHOXYFLAVANONE", "inchikey": "ARFRWVLNDNZOTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-19-16-14(18)12-4-2-3-5-13(12)20-15(16)10-6-8-11(17)9-7-10/h2-9,15-17H,1H3", "smiles": "COC1C(=O)c2ccccc2OC1c1ccc(cc1)O"}, {"compound_id": 3229322, "pref_name": "2-NITROANILINE", "inchikey": "DPJCXCZTLWNFOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2", "smiles": "Nc1ccccc1[N+]([O-])=O"}, {"compound_id": 3208523, "pref_name": "4-[[5-[[4-(4-BUTYLPHENOXY)-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "WKJKXNDKRUONHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C29H25ClN8O10S2/c1-2-3-4-16-5-10-19(11-6-16)48-29-33-27(30)32-28(34-29)31-17-7-14-22(50(45,46)47)21(15-17)35-36-23-24(26(40)41)37-38(25(23)39)18-8-12-20(13-9-18)49(42,43)44/h5-15,23H,2-4H2,1H3,(H,40,41)(H,42,43,44)(H,45,46,47)(H,31,32,33,34)", "smiles": "O=C(O)C1=NN(C(=O)C1N=NC2=CC(=CC=C2S(=O)(=O)O)NC=3N=C(Cl)N=C(N3)OC4=CC=C(C=C4)CCCC)C5=CC=C(C=C5)S(=O)(=O)O"}, {"compound_id": 3210922, "pref_name": "HYDROXINDASOL", "inchikey": "AYYHIZJKRIKWCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O2/c1-13-17(9-10-20)18-11-15(22)5-8-19(18)21(13)12-14-3-6-16(23-2)7-4-14/h3-8,11,22H,9-10,12,20H2,1-2H3", "smiles": "COc1ccc(Cn2c(C)c(CCN)c3cc(O)ccc23)cc1"}, {"compound_id": 3210889, "pref_name": "2H-3,1-BENZOXAZINE-2,4(1H)-DIONE, 1-METHYL-6-NITRO-", "inchikey": "CUIMZCXFMNKTEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O5/c1-10-7-3-2-5(11(14)15)4-6(7)8(12)16-9(10)13/h2-4H,1H3", "smiles": "Cn1c(=O)oc(=O)c2c1ccc(c2)[N+](=O)[O-]"}, {"compound_id": 3453231, "pref_name": "(Z)-2-(4'-METHOXY-5'-NITROPHENYL)-1-(4-HYDROXYPHENYL)ETHENE", "inchikey": "AIRYZGQMUBQGOX-IHWYPQMZSA-N", "inchi": "InChI=1S/C15H13NO4/c1-20-15-9-6-12(10-14(15)16(18)19)3-2-11-4-7-13(17)8-5-11/h2-10,17H,1H3/b3-2-", "smiles": "COc1ccc(\\C=C/c2ccc(O)cc2)cc1[N+](=O)[O-]"}, {"compound_id": 2320271, "pref_name": "LEVOMENTHOL", "inchikey": "NOOLISFMXDJSKH-KXUCPTDWSA-N", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O"}, {"compound_id": 3228234, "pref_name": "NELARABINE", "inchikey": "IXOXBSCIXZEQEQ-KBNQYOMWSA-N", "inchi": "InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10?/m1/s1", "smiles": "COc1nc(N)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@@H]1O"}, {"compound_id": 3449941, "pref_name": "1-ACETYL-2-PHENYLINDOLE", "inchikey": "WXKQMCXQOXPSKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO/c1-12(18)17-15-10-6-5-9-14(15)11-16(17)13-7-3-2-4-8-13/h2-11H,1H3", "smiles": "CC(=O)n1c(cc2ccccc12)c3ccccc3"}, {"compound_id": 3239016, "pref_name": "2-(((R)-1-CARBOXY-ETHYL)-(2-METHOXY-ACETYL)-AMINO)-3-METHYL-BENZOIC ACID", "inchikey": "WFTHOCDLKYPFJX-SECBINFHSA-N", "inchi": "InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20)/t9-/m1/s1", "smiles": "C[C@@H](N(C(=O)COC)c1c(C)cccc1C(=O)O)C(=O)O"}, {"compound_id": 3199754, "pref_name": "TETRASODIUM 3-HYDROXY-4-(2-SULPHONATO-4-(4-SULPHONATOPHENYLAZO)PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "KQHKSGRIBYJYFX-UHFFFAOYSA-J", "inchi": "InChI=1/C22H16N4O13S4.4Na/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30;;;;/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC=3C(O)=C(C=C4C=C(C=CC43)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3441943, "pref_name": "N'-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-N-(3-METHOXYPHENOXYTHIO)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "JVDFKKISXRBLNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34N2O4S/c1-8-22-12-14-23(15-13-22)27(32)30(29(4,5)6)31(28(33)24-17-20(2)16-21(3)18-24)36-35-26-11-9-10-25(19-26)34-7/h9-19H,8H2,1-7H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2cccc(OC)c2)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3208370, "pref_name": "BUTANOIC ACID, DIESTER WITH 1,2,3-PROPANETRIOL", "inchikey": "KBWFWZJNPVZRRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O5/c1-3-5-10(13)15-7-9(12)8-16-11(14)6-4-2/h9,12H,3-8H2,1-2H3", "smiles": "CCCC(=O)OCC(O)COC(=O)CCC"}, {"compound_id": 3446617, "pref_name": "2-BROMO-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)HEPTANAMIDE", "inchikey": "NJRGLKOSPCKXHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13BrF3N3OS/c1-2-3-4-5-6(11)7(18)15-9-17-16-8(19-9)10(12,13)14/h6H,2-5H2,1H3,(H,15,17,18)", "smiles": "CCCCCC(Br)C(=O)Nc1nnc(s1)C(F)(F)F"}, {"compound_id": 3207571, "pref_name": "1-TERT-BUTYL-2-(CYCLOPENTYLIDENE)CYCLOPENTAN-1-OL", "inchikey": "HFZUWSVKMKZOCE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-13(2,3)14(15)10-6-9-12(14)11-7-4-5-8-11/h15H,4-10H2,1-3H3", "smiles": "OC1(C(=C2CCCC2)CCC1)C(C)(C)C"}, {"compound_id": 3207417, "pref_name": "PHENETHYL 2-METHYLISOCROTONATE", "inchikey": "KVMWYGAYARXPOL-JYOAFUTRSA-N", "inchi": "InChI=1/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3", "smiles": "CC=C(C)/C(=O)OCCc1ccccc1"}, {"compound_id": 3253126, "pref_name": "3-BUTENE-1,2-DIOL", "inchikey": "ITMIAZBRRZANGB-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2", "smiles": "OCC(O)C=C"}, {"compound_id": 3244687, "pref_name": "4-(((2-AMINOETHYL)THIO)METHYL)-5-METHYLIMIDAZOLE", "inchikey": "JEOZNMMOIBLWLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N3S/c1-6-7(10-5-9-6)4-11-3-2-8/h5H,2-4,8H2,1H3,(H,9,10)", "smiles": "Cc1c(CSCCN)nc[nH]1"}, {"compound_id": 3441740, "pref_name": "1-(2-BROMO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-4-FLUOROPHENYL)-3-PHENYLUREA", "inchikey": "ZIXVHBQJKFKGIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrF3N5O2/c1-9-24-26(17(28)25(9)15(20)21)14-8-13(11(18)7-12(14)19)23-16(27)22-10-5-3-2-4-6-10/h2-8,15H,1H3,(H2,22,23,27)", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(NC(=O)Nc3ccccc3)c(Br)cc2F"}, {"compound_id": 3242634, "pref_name": "DIPROPYLENE GLYCOL MONOETHYL ETHER", "inchikey": "QNFOREOOFJCKMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O3/c1-4-10-6-8(3)11-5-7(2)9/h7-9H,4-6H2,1-3H3", "smiles": "CCOCC(C)OCC(C)O"}, {"compound_id": 3243305, "pref_name": "4-PIPERIDINOL, 4-BENZYL-", "inchikey": "KJZBZOFESQSBCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c14-12(6-8-13-9-7-12)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2", "smiles": "C1CNCCC1(CC2=CC=CC=C2)O"}, {"compound_id": 3227407, "pref_name": "4-CHLORO-N-(2-CHLOROPHENYL)-3-OXOBUTYRAMIDE", "inchikey": "OMZUSMXJSPFYOY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9Cl2NO2/c11-6-7(14)5-10(15)13-9-4-2-1-3-8(9)12/h1-4H,5-6H2,(H,13,15)", "smiles": "O=C(NC=1C=CC=CC1Cl)CC(=O)CCl"}, {"compound_id": 3231001, "pref_name": "1,1',1''-(1-CYCLOPROPENE-1,2,3-TRIYL)TRISBENZENE", "inchikey": "UFTDGVXRVMJEDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)21(19)18-14-8-3-9-15-18/h1-15,19H", "smiles": "c1ccc(cc1)C1C(=C1c1ccccc1)c1ccccc1"}, {"compound_id": 3228236, "pref_name": "3-(1,3-BENZODIOXOL-5-YL)ACRYLALDEHYDE", "inchikey": "HZUFMSJUNLSDSZ-OWOJBTEDSA-N", "inchi": "InChI=1/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-6H,7H2", "smiles": "O=CC=CC1=CC=C2OCOC2=C1"}, {"compound_id": 3225646, "pref_name": "4,5,6-TRICHLOROPYRIMIDINE", "inchikey": "AUWPHGWEYHEAIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HCl3N2/c5-2-3(6)8-1-9-4(2)7/h1H", "smiles": "Clc1ncnc(Cl)c1Cl"}, {"compound_id": 3255431, "pref_name": "DIOXAPHETYL BUTYRATE", "inchikey": "LQGIXNQCOXNCRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3", "smiles": "CCOC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3193252, "pref_name": "1,3-BENZENEDICARBONITRILE, 2-[[4-(DIETHYLAMINO)-2-METHYLPHENYL]AZO]-5-NITRO-", "inchikey": "HCOYTIPJLYJCDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N6O2/c1-4-24(5-2)16-6-7-18(13(3)8-16)22-23-19-14(11-20)9-17(25(26)27)10-15(19)12-21/h6-10H,4-5H2,1-3H3/b23-22+", "smiles": "CCN(CC)c1cc(C)c(cc1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])C#N"}, {"compound_id": 3258690, "pref_name": "2-[(4-CHLORO-2-NITROPHENYL)AZO]-N-(4-CHLORO-O-TOLYL)-3-OXOBUTYRAMIDE", "inchikey": "WLFKZMHSYFTYSW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14Cl2N4O4/c1-9-7-11(18)3-5-13(9)20-17(25)16(10(2)24)22-21-14-6-4-12(19)8-15(14)23(26)27/h3-8,16H,1-2H3,(H,20,25)", "smiles": "O=C(NC1=CC=C(Cl)C=C1C)C(N=NC2=CC=C(Cl)C=C2[N+](=O)[O-])C(=O)C"}, {"compound_id": 3230762, "pref_name": "KYANMETHIN", "inchikey": "BJJDXAFKCKSLTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)", "smiles": "Cc1cc(N)nc(C)n1"}, {"compound_id": 3457404, "pref_name": "2-(4-PHENYLPIPERAZINE-1-YL)-N-(1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "DFGOJZAGDMGKGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N5OS/c20-13(16-14-17-15-11-21-14)10-18-6-8-19(9-7-18)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,16,17,20)", "smiles": "O=C(CN1CCN(CC1)c2ccccc2)Nc3nncs3"}, {"compound_id": 3245420, "pref_name": "29H,31H-PHTHALOCYANINATO(2-)-N29,N30,N31,N32 COPPER", "inchikey": "XCJYREBRNVKWGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H16N8.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2", "smiles": "[Cu++].[N-]1C2=N/C3=N/C(=NC4=C5C=CC=CC5=C([N-]4)N=C4/N=C(/N=C1/C1=C2C=CC=C1)C1=C4C=CC=C1)/C1=C3C=CC=C1"}, {"compound_id": 3437914, "pref_name": "N-(TERT-BUTYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "IAHAXKLLYOLNNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2OS/c1-12(2,3)14-11(16)13-10(15)9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,13,14,15,16)", "smiles": "CC(C)(C)NC(=S)NC(=O)c1ccccc1"}, {"compound_id": 3437246, "pref_name": "3-(4-((3,4-DIMETHOXYPHENYL)METHYLSULFONAMIDO)PHENYL)-N-HYDROXYACRYLAMIDE", "inchikey": "NRWFZCQQHLXWNK-POHAHGRESA-N", "inchi": "InChI=1S/C18H20N2O6S/c1-25-16-9-5-14(11-17(16)26-2)12-27(23,24)20-15-7-3-13(4-8-15)6-10-18(21)19-22/h3-11,20,22H,12H2,1-2H3,(H,19,21)/b10-6-", "smiles": "COc1ccc(CS(=O)(=O)Nc2ccc(\\C=C/C(=O)NO)cc2)cc1OC"}, {"compound_id": 3259080, "pref_name": "2-PROPENOIC ACID, 2-METHYLBUTYL ESTER", "inchikey": "NCTBYWFEJFTVEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-4-7(3)6-10-8(9)5-2/h5,7H,2,4,6H2,1,3H3", "smiles": "CCC(C)COC(=O)C=C"}, {"compound_id": 3223579, "pref_name": "6,7-DIAMINO-1,4-DIHYDROQUINOXALINE-2,3-DIONE HYDROCHLORIDE", "inchikey": "LIPIIKOCKAUSQD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8N4O2.ClH/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5;/h1-2H,9-10H2,(H,11,13)(H,12,14);1H", "smiles": "Cl.O=C1NC2=CC(N)=C(N)C=C2NC1=O"}, {"compound_id": 3235238, "pref_name": "1,3,7-TRICHLORODIBENZOFURAN", "inchikey": "INRBXOGZPDFCLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-1-2-8-10(4-6)16-11-5-7(14)3-9(15)12(8)11/h1-5H", "smiles": "ClC1=CC=C2C(OC3=CC(Cl)=CC(Cl)=C23)=C1"}, {"compound_id": 3455049, "pref_name": "(TETRAHYDROFURAN-2-YL)METHYL 3,5-DINITROBENZOATE", "inchikey": "BBTPSOICOSFRAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O7/c15-12(21-7-11-2-1-3-20-11)8-4-9(13(16)17)6-10(5-8)14(18)19/h4-6,11H,1-3,7H2", "smiles": "[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OCC2CCCO2"}, {"compound_id": 3445569, "pref_name": "(2-CHLOROPHENYL)(MORPHOLINO)METHANONE", "inchikey": "ZRGHSGNYLSCFJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO2/c12-10-4-2-1-3-9(10)11(14)13-5-7-15-8-6-13/h1-4H,5-8H2", "smiles": "Clc1ccccc1C(=O)N2CCOCC2"}, {"compound_id": 3256930, "pref_name": "DEHYDROABIETYLAMINE", "inchikey": "JVVXZOOGOGPDRZ-SLFFLAALSA-N", "inchi": "InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1", "smiles": "CC(C)c1cc2c(cc1)[C@@]1(C)CCC[C@@](C)(C[NH3+])[C@@H]1CC2"}, {"compound_id": 3233412, "pref_name": "4-PYRIMIDINECARBOXYLIC ACID, 1,2,3,6-TETRAHYDRO-5-METHYL-2,6-DIOXO-", "inchikey": "UQBMFARVSOQVQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O4/c1-2-3(5(10)11)7-6(12)8-4(2)9/h1H3,(H,10,11)(H2,7,8,9,12)", "smiles": "Cc1c([nH]c(=O)[nH]c1=O)C(=O)O"}, {"compound_id": 3452994, "pref_name": "N-(4-FLUORO-PHENYL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "LGTZMSKCROWJCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12FN3O4S/c20-12-5-7-13(8-6-12)21-16(24)10-28-19-23-22-17(27-19)14-9-11-3-1-2-4-15(11)26-18(14)25/h1-9H,10H2,(H,21,24)", "smiles": "Fc1ccc(NC(=O)CSc2oc(nn2)C3=Cc4ccccc4OC3=O)cc1"}, {"compound_id": 3198413, "pref_name": "ALPHA,ALPHA-DIISOPROPYLPHENETHYL ALCOHOL", "inchikey": "SCUFFASZSQKIIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-11(2)14(15,12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12,15H,10H2,1-4H3", "smiles": "CC(C)C(O)(Cc1ccccc1)C(C)C"}, {"compound_id": 3208258, "pref_name": "BENZENEACETIC ACID, 2,4-DIHYDROXY-, ETHYL ESTER", "inchikey": "GADHUKQASVRNQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-2-14-10(13)5-7-3-4-8(11)6-9(7)12/h3-4,6,11-12H,2,5H2,1H3", "smiles": "CCOC(=O)Cc1c(O)cc(O)cc1"}, {"compound_id": 3429573, "pref_name": "3-(7-((3-METHOXYBENZYL)(METHYL)AMINO)HEPTYLOXY)-9H-XANTHEN-9-ONE ", "inchikey": "BNLAZRSQWDVIQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33NO4/c1-30(21-22-11-10-12-23(19-22)32-2)17-8-4-3-5-9-18-33-24-15-16-26-28(20-24)34-27-14-7-6-13-25(27)29(26)31/h6-7,10-16,19-20H,3-5,8-9,17-18,21H2,1-2H3", "smiles": "COc1cccc(CN(C)CCCCCCCOc2ccc3C(=O)c4ccccc4Oc3c2)c1"}, {"compound_id": 3455140, "pref_name": "N-(4-(2-CHLORO-1,1,2-TRIFLUOROETHYLSULFINYL)-2-METHYLPHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "JTIPEMUXUZKVLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClF5N2O3S/c1-8-7-9(29(28)17(22,23)15(18)21)5-6-12(8)24-16(27)25-14(26)13-10(19)3-2-4-11(13)20/h2-7,15H,1H3,(H2,24,25,26,27)", "smiles": "Cc1cc(ccc1NC(=O)NC(=O)c2c(F)cccc2F)[S+]([O-])C(F)(F)C(F)Cl"}, {"compound_id": 3447409, "pref_name": "(E/Z)-(2-((4-CHLORO-2-METHYLPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "DWLVOKNKCGSUSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O3/c1-13-11-15(20)7-8-18(13)24-12-14-5-3-4-6-16(14)19(22-23-2)17-9-10-25-21-17/h3-11H,12H2,1-2H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccc(Cl)cc3C"}, {"compound_id": 3451384, "pref_name": "2-(6-METHOXYNAPHTHALEN-2-YL)-N-(4-(PHENYLAMINO)-PHENYL)PROPANAMIDE", "inchikey": "GPKGCQZJKSWCPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N2O2/c1-18(19-8-9-21-17-25(30-2)15-10-20(21)16-19)26(29)28-24-13-11-23(12-14-24)27-22-6-4-3-5-7-22/h3-18,27H,1-2H3,(H,28,29)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)Nc3ccc(Nc4ccccc4)cc3"}, {"compound_id": 3233167, "pref_name": "2,5,8,11-TETRAOXATETRADEC-13-ENE", "inchikey": "QOQTULDKYFWBLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O4/c1-3-4-12-7-8-14-10-9-13-6-5-11-2/h3H,1,4-10H2,2H3", "smiles": "COCCOCCOCCOCC=C"}, {"compound_id": 3203074, "pref_name": "1,2-EPOXYTETRADECANE", "inchikey": "IOHJQSFEAYDZGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15-14/h14H,2-13H2,1H3", "smiles": "CCCCCCCCCCCCC1CO1"}, {"compound_id": 3442357, "pref_name": "SODIUM METHYL(2-(2,4-DICHLOROPHENOXY)ACETOXY)(PHENYL)METHYLPHOSPHONATE", "inchikey": "OJNDVZGDASHYTP-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H15Cl2O6P.Na/c1-22-25(20,21)16(11-5-3-2-4-6-11)24-15(19)10-23-14-8-7-12(17)9-13(14)18;/h2-9,16H,10H2,1H3,(H,20,21);/q;+1/p-1", "smiles": "[Na+].COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c2ccccc2"}, {"compound_id": 3435180, "pref_name": "2-NITRO-3-(2-NITROPHENYL)THIOPHENE", "inchikey": "JGJZGUQFXDBOMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2O4S/c13-11(14)9-4-2-1-3-7(9)8-5-6-17-10(8)12(15)16/h1-6H", "smiles": "[O-][N+](=O)c1ccccc1c2ccsc2[N+](=O)[O-]"}, {"compound_id": 3432753, "pref_name": "6-(ALLYLOXY)-2H-CHROMEN-2-ONE ", "inchikey": "SKCYGVFSCSKCJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c1-2-7-14-10-4-5-11-9(8-10)3-6-12(13)15-11/h2-6,8H,1,7H2", "smiles": "C=CCOc1ccc2OC(=O)C=Cc2c1"}, {"compound_id": 3213771, "pref_name": "6-AMINO-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "GFJDLRANNRSMCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N4O2/c4-1-2(8)5-3(9)7-6-1/h(H2,4,6)(H2,5,7,8,9)", "smiles": "Nc1n[nH]c(=O)[nH]c1=O"}, {"compound_id": 3228471, "pref_name": "2-HYDROXYETHYL DISULFIDE", "inchikey": "KYNFOMQIXZUKRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2", "smiles": "OCCSSCCO"}, {"compound_id": 3213487, "pref_name": "DIFENPIRAMIDE", "inchikey": "PWHROYKAGRUWDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)", "smiles": "O=C(Cc1ccc(cc1)c1ccccc1)Nc1ccccn1"}, {"compound_id": 3217817, "pref_name": "N-(3-FLUOROPHENYL)ACETAMIDE", "inchikey": "AQLLDCFUQXGLHM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8FNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)", "smiles": "O=C(NC=1C=CC=C(F)C1)C"}, {"compound_id": 3243794, "pref_name": "2,6-DIBROMO-4-CYANOPHENYL 4-CHLOROPHENYLCARBAMATE", "inchikey": "MWGZEZROFNLUBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Br2ClN2O2/c15-11-5-8(7-18)6-12(16)13(11)21-14(20)19-10-3-1-9(17)2-4-10/h1-6H,(H,19,20)", "smiles": "Clc1ccc(NC(=O)Oc2c(Br)cc(cc2Br)C#N)cc1"}, {"compound_id": 2319654, "pref_name": "PF-03635659", "inchikey": "WGOJWDWKHJHXSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32N2O3/c1-27(2,30-19-25(20-30)33-24-15-9-14-23(31)18-24)16-17-28(26(29)32,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,31H,16-17,19-20H2,1-2H3,(H2,29,32)", "smiles": "CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1"}, {"compound_id": 2125791, "pref_name": "AMYL NITRITE", "inchikey": "XNCKCDBPEMSUFA-UHFFFAOYSA-N", "inchi": "InChI=1S/2C5H11NO2/c1-5(2)3-4-8-6-7;1-3-5(2)4-8-6-7/h2*5H,3-4H2,1-2H3", "smiles": "CC(C)CCON=O.CCC(C)CON=O"}, {"compound_id": 3444396, "pref_name": "(2R)-2,2'-(4-HYDROXY-7-OXO-5,7-DIHYDRO-2H-FURO[2,3-F]ISOINDOLE-2,6(3H)-DIYL)DIPROPANOIC ACID", "inchikey": "NMWBQDUMSFMKDB-JYHQXFQUSA-N", "inchi": "InChI=1S/C16H17NO7/c1-6(15(20)21)11-4-9-12(24-11)3-8-10(13(9)18)5-17(14(8)19)7(2)16(22)23/h3,6-7,11,18H,4-5H2,1-2H3,(H,20,21)(H,22,23)/t6-,7?,11?/m1/s1", "smiles": "C[C@H](C1Cc2c(O)c3CN(C(C)C(=O)O)C(=O)c3cc2O1)C(=O)O"}, {"compound_id": 3446570, "pref_name": "METHYL 2-CHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLAMINO)-3,5-DINITROBENZOATE", "inchikey": "DYGPXODNNBSMMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl2F3N4O6/c1-29-13(24)6-3-8(22(25)26)10(11(9(6)16)23(27)28)21-12-7(15)2-5(4-20-12)14(17,18)19/h2-4H,1H3,(H,20,21)", "smiles": "COC(=O)c1cc(c(Nc2ncc(cc2Cl)C(F)(F)F)c(c1Cl)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3440117, "pref_name": "3-(2,4-DIMETHYLPHENYL)-2-(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-HYDROQUINAZOLIN-4-ONE", "inchikey": "JZUOTNIDGYPIFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H28Cl2N4O2/c1-23-15-18-34(24(2)21-23)44-36(27-10-4-7-13-31(27)40)42-33-17-16-25(22-29(33)38(44)46)19-20-43-35(26-9-3-6-12-30(26)39)41-32-14-8-5-11-28(32)37(43)45/h3-18,21-22H,19-20H2,1-2H3", "smiles": "Cc1ccc(N2C(=O)c3cc(CCN4C(=O)c5ccccc5N=C4c6ccccc6Cl)ccc3N=C2c7ccccc7Cl)c(C)c1"}, {"compound_id": 3252034, "pref_name": "(3-BENZOYLPHENYL)ACETIC ACID", "inchikey": "ALDSXDRDRWDASQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17)", "smiles": "OC(=O)Cc1cc(ccc1)C(=O)c1ccccc1"}, {"compound_id": 3205025, "pref_name": "2-ETHYL-1-DODECANOL", "inchikey": "SBAZXXVUILTVKK-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCC(CC)CO"}, {"compound_id": 3436890, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3-METHYL-4-(4''-CHLOROPHENYLHYDRAZONO)-2-PYRAZOLIN-5-ONE", "inchikey": "SSDAIKPWLTVXST-PXLXIMEGSA-N", "inchi": "InChI=1S/C17H11Cl2N5OS/c1-9-15(22-21-12-5-2-10(18)3-6-12)16(25)24(23-9)17-20-13-7-4-11(19)8-14(13)26-17/h2-8,21H,1H3/b22-15+", "smiles": "CC1=NN(C(=O)/C/1=N/Nc2ccc(Cl)cc2)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3218167, "pref_name": "N,N-DIMETHYLOCTADECENYLAMINE", "inchikey": "HPKDERDMYRXMGT-UHFFFAOYSA-N", "inchi": "InChI=1/C20H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h19-20H,4-18H2,1-3H3", "smiles": "C(=CCCCCCCCCCCCCCCCC)N(C)C"}, {"compound_id": 3459728, "pref_name": "6-AMINO-1-(4-FLUOROPHENYL)-4-(4-METHOXYPHENYL)-3-(TRIFLUOROMETHYL)-1,4-DIHYDROPYRANO[2,3-C]PYRAZOLE-5-CAROBONITRILE", "inchikey": "BCRCQWFUHLSYEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14F4N4O2/c1-30-14-8-2-11(3-9-14)16-15(10-26)19(27)31-20-17(16)18(21(23,24)25)28-29(20)13-6-4-12(22)5-7-13/h2-9,16H,27H2,1H3", "smiles": "COc1ccc(cc1)C2C(=C(N)Oc3c2c(nn3c4ccc(F)cc4)C(F)(F)F)C#N"}, {"compound_id": 3249188, "pref_name": "ISONONYL HYDROGEN AZELATE", "inchikey": "CYBNYNJMJHHWOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O4/c1-16(2)12-8-6-7-11-15-22-18(21)14-10-5-3-4-9-13-17(19)20/h16H,3-15H2,1-2H3,(H,19,20)", "smiles": "CC(C)CCCCCCOC(=O)CCCCCCCC(=O)O"}, {"compound_id": 3436146, "pref_name": "2-(2-(4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-1-PHENYLETHOXY)ACETIC ACID", "inchikey": "JAGXPZDGVFWJIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H31N7O4/c1-2-3-13-27-33-37(19-26(41-20-28(38)39)23-9-5-4-6-10-23)30(40)36(27)18-21-14-16-22(17-15-21)24-11-7-8-12-25(24)29-31-34-35-32-29/h4-12,14-17,26H,2-3,13,18-20H2,1H3,(H,38,39)(H,31,32,34,35)", "smiles": "CCCCC1=NN(CC(OCC(=O)O)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3229608, "pref_name": "3-HEXENE, 3,4-DIMETHYL-", "inchikey": "XTUXVDJHGIEBAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-5-7(3)8(4)6-2/h5-6H2,1-4H3/b8-7+", "smiles": "CC/C(=C(C)/CC)/C"}, {"compound_id": 3209878, "pref_name": "3-[4-(2-CHLOROPHENYL)PIPERAZIN-1-YL]-3-OXOPROPANOIC ACID", "inchikey": "XHCNVUPFYLKTEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN2O3/c14-10-3-1-2-4-11(10)15-5-7-16(8-6-15)12(17)9-13(18)19/h1-4H,5-9H2,(H,18,19)", "smiles": "OC(=O)CC(=O)N1CCN(CC1)c1ccccc1Cl"}, {"compound_id": 3429063, "pref_name": "(Z)-1,3-DICHLORO-5-(4-CHLOROSTYRYL)BENZENE ", "inchikey": "JMYNPQVCVQVODQ-UPHRSURJSA-N", "inchi": "InChI=1S/C14H9Cl3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9H/b2-1-", "smiles": "Clc1ccc(\\C=C/c2cc(Cl)cc(Cl)c2)cc1"}, {"compound_id": 3427550, "pref_name": "RETUSIN", "inchikey": "HHGPYJLEJGNWJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3", "smiles": "COC1=C(Oc2cc(OC)cc(O)c2C1=O)c3ccc(OC)c(OC)c3"}, {"compound_id": 3439412, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2-(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-HYDROQUINAZOLIN-4-ONE", "inchikey": "MIAXKIUHHLJZPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H28Cl2N4O2/c1-23-15-16-24(2)34(21-23)44-36(27-10-4-7-13-31(27)40)42-33-18-17-25(22-29(33)38(44)46)19-20-43-35(26-9-3-6-12-30(26)39)41-32-14-8-5-11-28(32)37(43)45/h3-18,21-22H,19-20H2,1-2H3", "smiles": "Cc1ccc(C)c(c1)N2C(=O)c3cc(CCN4C(=O)c5ccccc5N=C4c6ccccc6Cl)ccc3N=C2c7ccccc7Cl"}, {"compound_id": 3252364, "pref_name": "2-(1-CYCLOHEXEN-1-YL)PYRIDINE", "inchikey": "RMSSVEWIIHKOQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h4-6,8-9H,1-3,7H2", "smiles": "C1CCC(=CC1)c1ncccc1"}, {"compound_id": 3434803, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL ISONICOTINATE", "inchikey": "PYWNPWBOROYMOR-OXFYSEKESA-N", "inchi": "InChI=1S/C20H19NO5/c1-12-15(25-18(22)13-4-8-21-9-5-13)3-7-20(2)16(12)19(23)26-17(20)14-6-10-24-11-14/h4-6,8-11,15,17H,3,7H2,1-2H3/t15-,17+,20-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)c4ccncc4"}, {"compound_id": 3219400, "pref_name": "KETAMINE,\u00c2\u00a0DEHYDRONOR", "inchikey": "BXBPJMHHWPXBJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2", "smiles": "NC1(CCC=CC1=O)c1ccccc1Cl"}, {"compound_id": 3460424, "pref_name": "(S,E)-N-(3-ETHYL-1H-INDOL-1-YL)-7-METHOXYTETRADEC-4-ENAMIDE", "inchikey": "WHHZXEJMALIVOZ-CRWWQRIJSA-N", "inchi": "InChI=1S/C25H38N2O2/c1-4-6-7-8-10-15-22(29-3)16-11-9-12-19-25(28)26-27-20-21(5-2)23-17-13-14-18-24(23)27/h9,11,13-14,17-18,20,22H,4-8,10,12,15-16,19H2,1-3H3,(H,26,28)/b11-9+/t22-/m0/s1", "smiles": "CCCCCCC[C@@H](C\\C=C\\CCC(=O)Nn1cc(CC)c2ccccc12)OC"}, {"compound_id": 3215843, "pref_name": "(E)-N,N,N',N'-TETRAMETHYLBUT-2-ENE-1,4-DIAMINE", "inchikey": "KUEDAAUECWBMLW-AATRIKPKSA-N", "inchi": "InChI=1/C8H18N2/c1-9(2)7-5-6-8-10(3)4/h5-6H,7-8H2,1-4H3", "smiles": "C(=CCN(C)C)CN(C)C"}, {"compound_id": 3428960, "pref_name": "(+/-)-1-(4-CHLOROPHENYL)-2-(1H-IMIDAZOL-1-YL)ETHANOL ", "inchikey": "HMMMTSXSWRPUOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN2O/c12-10-3-1-9(2-4-10)11(15)7-14-6-5-13-8-14/h1-6,8,11,15H,7H2", "smiles": "OC(Cn1ccnc1)c2ccc(Cl)cc2"}, {"compound_id": 3242052, "pref_name": "7-AMINOCEPHALOSPORANIC ACID", "inchikey": "HSHGZXNAXBPPDL-HZGVNTEJSA-N", "inchi": "InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1", "smiles": "CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O"}, {"compound_id": 3437454, "pref_name": "3-NAPHTHALEN-1-YL-1-(2-NITRO-PHENYL)-5-(4-NITRO-PHENYL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "MVTKNQUAVJUCHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N4O4/c30-28(31)19-14-12-18(13-15-19)25-16-22(21-9-5-7-17-6-1-2-8-20(17)21)26-27(25)23-10-3-4-11-24(23)29(32)33/h1-15,25H,16H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2CC(=NN2c3ccccc3[N+](=O)[O-])c4cccc5ccccc45"}, {"compound_id": 3208627, "pref_name": "METHYL TRIACONTANATE", "inchikey": "BIRUBGLRQLAEFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3229684, "pref_name": "6-CHLOROHEXYL ACETATE", "inchikey": "AHEBJCQIQYFSGF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15ClO2/c1-8(10)11-7-5-3-2-4-6-9/h2-7H2,1H3", "smiles": "O=C(OCCCCCCCl)C"}, {"compound_id": 3204570, "pref_name": "AS-TRIAZIN-3-OL, 5,6-DIPHENYL-", "inchikey": "VTOJJDGNQGCRLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3O/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H,16,18,19)", "smiles": "O=c1[nH]nc(c2ccccc2)c(n1)c1ccccc1"}, {"compound_id": 3228391, "pref_name": "1,1-BIS(P-CHLOROPHENYL)-2-CHLOROETHENE", "inchikey": "LNKQQZFLNUVWQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H", "smiles": "ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3453570, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-3-CYCLOPROPYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "MUXAZPSIGSDGMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24ClN3O/c1-19(2,3)14-9-5-12(6-10-14)11-21-18(24)17-15(20)16(13-7-8-13)22-23(17)4/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,21,24)", "smiles": "Cn1nc(C2CC2)c(Cl)c1C(=O)NCc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3457273, "pref_name": "1-(5-((2-BENZOYL-4-METHYLPHENOXY)METHYL)-1,3,4-OXADIAZOL-2-YL)-4-(3-BROMOPHENYL)-3-CHLOROAZETIDIN-2-ONE", "inchikey": "NCVDBHXXNOWBEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19BrClN3O4/c1-15-10-11-20(19(12-15)24(32)16-6-3-2-4-7-16)34-14-21-29-30-26(35-21)31-23(22(28)25(31)33)17-8-5-9-18(27)13-17/h2-13,22-23H,14H2,1H3", "smiles": "Cc1ccc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(c1)C(=O)c5ccccc5"}, {"compound_id": 3440852, "pref_name": "INDOLICIDIN", "inchikey": "UUNSCZJLURWBOY-NWDBFANRSA-N", "inchi": "InChI=1S/C102H134N26O14/c1-6-58(4)87(116-59(5)129)97(139)125-81(46-57(2)3)98(140)126-43-21-37-84(126)94(136)120-78(47-60-52-111-70-29-12-7-24-65(60)70)91(133)118-76(34-17-18-40-103)90(132)123-82(50-63-55-114-73-32-15-10-27-68(63)73)99(141)127-44-22-39-86(127)96(138)122-80(49-62-54-113-72-31-14-9-26-67(62)72)93(135)124-83(51-64-56-115-74-33-16-11-28-69(64)74)100(142)128-45-23-38-85(128)95(137)121-79(48-61-53-112-71-30-13-8-25-66(61)71)92(134)119-77(36-20-42-110-102(107)108)89(131)117-75(88(104)130)35-19-41-109-101(105)106/h7-16,24-33,52-58,75-87,111-115H,6,17-23,34-51,103H2,1-5H3,(H2,104,130)(H,116,129)(H,117,131)(H,118,133)(H,119,134)(H,120,136)(H,121,137)(H,122,138)(H,123,132)(H,124,135)(H,125,139)(H4,105,106,109)(H4,107,108,110)/t58-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N6CCC[C@H]6C(=O)N[C@@H](Cc7c[nH]c8ccccc78)C(=O)N[C@@H](Cc9c[nH]c%10ccccc9%10)C(=O)N%11CCC[C@H]%11C(=O)N[C@@H](Cc%12c[nH]c%13ccccc%12%13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N"}, {"compound_id": 3429790, "pref_name": "N,N'-(PROPANE-1,3-DIYL)DIBUTANE-1-SULFONAMIDE ", "inchikey": "UZJRTJFRBFAFQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H26N2O4S2/c1-3-5-10-18(14,15)12-8-7-9-13-19(16,17)11-6-4-2/h12-13H,3-11H2,1-2H3", "smiles": "CCCCS(=O)(=O)NCCCNS(=O)(=O)CCCC"}, {"compound_id": 3428982, "pref_name": "5-METHYL-2-(PYRIDIN-2-YL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "HFYFOFMVURXVSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3/c1-9-5-6-10-12(8-9)16-13(15-10)11-4-2-3-7-14-11/h2-8H,1H3,(H,15,16)", "smiles": "Cc1ccc2[nH]c(nc2c1)c3ccccn3"}, {"compound_id": 3250699, "pref_name": "CYCLOHEXANOL, 1-PHENYL-", "inchikey": "DTTDXHDYTWQDCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2", "smiles": "OC1(CCCCC1)c1ccccc1"}, {"compound_id": 3258620, "pref_name": "PROPYLENE GLYCOL MYRISTATE", "inchikey": "VCNPGCHIKPSUSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(19)20-15-16(2)18/h16,18H,3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)OCC(C)O"}, {"compound_id": 3443796, "pref_name": "3-(1H-BENZO[D][1,2,3]TRIAZOL-1-YL)-1-OXO-1-PHENYLPROPAN-2-YL NICOTINATE", "inchikey": "JSJDAGWNTZYYDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O3/c26-20(15-7-2-1-3-8-15)19(28-21(27)16-9-6-12-22-13-16)14-25-18-11-5-4-10-17(18)23-24-25/h1-13,19H,14H2", "smiles": "O=C(OC(Cn1nnc2ccccc12)C(=O)c3ccccc3)c4cccnc4"}, {"compound_id": 3235808, "pref_name": "1,4-PIPERAZINEDIETHANAMINE", "inchikey": "PAOXFRSJRCGJLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N4/c9-1-3-11-5-7-12(4-2-10)8-6-11/h1-10H2", "smiles": "NCCN1CCN(CCN)CC1"}, {"compound_id": 3438612, "pref_name": "1-BIPHENYLYL-3-PHENYL-2-PROPEN-1-ONE", "inchikey": "LTWFSMHHLMTFFU-LFIBNONCSA-N", "inchi": "InChI=1S/C21H16O/c22-21(16-11-17-7-3-1-4-8-17)20-14-12-19(13-15-20)18-9-5-2-6-10-18/h1-16H/b16-11+", "smiles": "O=C(\\C=C\\c1ccccc1)c2ccc(cc2)c3ccccc3"}, {"compound_id": 3260717, "pref_name": "DEMETON-O OXYGEN ANALOG", "inchikey": "NMQDGOQOOUKIGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O4PS/c1-4-10-13(9,11-5-2)12-7-8-14-6-3/h4-8H2,1-3H3", "smiles": "CCO[P](=O)(OCC)OCCSCC"}, {"compound_id": 3212234, "pref_name": "THROMBOXANE A2", "inchikey": "DSNBHJFQCNUKMA-SCKDECHMSA-N", "inchi": "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@H]1O[C@H]2C[C@H](O2)[C@@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3214138, "pref_name": "DIMETHOXYAPIGENIN", "inchikey": "HRGUSFBJBOKSML-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3", "smiles": "COc1cc(cc(OC)c1O)C2=CC(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 3193239, "pref_name": "P-BIS(EPOXYETHYL)BENZENE", "inchikey": "GXZQKSKXXFOTDE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O2/c1-2-8(10-6-12-10)4-3-7(1)9-5-11-9/h1-4,9-10H,5-6H2", "smiles": "O1CC1C2=CC=C(C=C2)C3OC3"}, {"compound_id": 3204445, "pref_name": "2,2'-DITHIOBIS[4-PENTYLPHENOL]", "inchikey": "QFIVQAAPVGDRHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H30O2S2/c1-3-5-7-9-17-11-13-19(23)21(15-17)25-26-22-16-18(10-8-6-4-2)12-14-20(22)24/h11-16,23-24H,3-10H2,1-2H3", "smiles": "OC1=CC=C(C=C1SSC2=CC(=CC=C2O)CCCCC)CCCCC"}, {"compound_id": 3205681, "pref_name": "P-PROPIONOTOLUIDIDE", "inchikey": "XWSRKIHDBLVVQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-3-10(12)11-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12)", "smiles": "CCC(=O)Nc1ccc(C)cc1"}, {"compound_id": 3439065, "pref_name": "3-CARBAMOYL-1-[(4-NITRO-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "OMULCFFHQDIYFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O4.ClH/c15-14(20)10-2-1-7-17(8-10)9-13(19)16-11-3-5-12(6-4-11)18(21)22;/h1-8H,9H2,(H2-,15,16,19,20);1H", "smiles": "[Cl-].NC(=O)c1ccc[n+](CC(=O)Nc2ccc(cc2)[N+](=O)[O-])c1"}, {"compound_id": 3215571, "pref_name": "2-CHLORO-3-FLUOROTOLUENE", "inchikey": "YSCFYJSLWLBAND-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6ClF/c1-5-3-2-4-6(9)7(5)8/h2-4H,1H3", "smiles": "FC1=CC=CC(=C1Cl)C"}, {"compound_id": 2123183, "pref_name": "BETAMETHASONE DIPROPIONATE", "inchikey": "CIWBQSYVNNPZIQ-XYWKZLDCSA-N", "inchi": "InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1", "smiles": "CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"}, {"compound_id": 3458628, "pref_name": "ETHYL 2-(2-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)THIAZOL-4-YL)ACETATE", "inchikey": "USFNMSNKMUFXLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19F2N3O2S/c1-2-29-20(28)11-15-13-30-22(25-15)27-19(21-16(23)9-6-10-17(21)24)12-18(26-27)14-7-4-3-5-8-14/h3-10,13,19H,2,11-12H2,1H3", "smiles": "CCOC(=O)Cc1csc(n1)N2N=C(CC2c3c(F)cccc3F)c4ccccc4"}, {"compound_id": 3433827, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 3-METHYLBUTANOATE", "inchikey": "LGTMEDBDDJQXSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrClF3N2O2/c1-10(2)7-14(26)27-9-25-16(11-3-5-12(20)6-4-11)13(8-24)15(19)17(25)18(21,22)23/h3-6,10H,7,9H2,1-2H3", "smiles": "CC(C)CC(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3228156, "pref_name": "8,9,10,11-TETRABROMO-12H-PHTHALOPERIN-12-ONE", "inchikey": "OHTFRFYHAZBZIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H6Br4N2O/c19-13-11-12(14(20)16(22)15(13)21)18(25)24-9-6-2-4-7-3-1-5-8(10(7)9)23-17(11)24/h1-6H", "smiles": "Brc1c2C(=O)n3c(nc4cccc5cccc3c45)c2c(Br)c(Br)c1Br"}, {"compound_id": 3246467, "pref_name": "2-ACETOXYBENZOYL CHLORIDE", "inchikey": "DSGKWFGEUBCEIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3", "smiles": "CC(=O)Oc1c(cccc1)C(=O)Cl"}, {"compound_id": 3244689, "pref_name": "47-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-PENTADECAOXAHEPTATETRACONTYL DECANOATE", "inchikey": "IMMQNZJQFQFKER-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCC"}, {"compound_id": 2324315, "pref_name": "SERDEXMETHYLPHENIDATE CHLORIDE", "inchikey": "GONQEUJYYMYNMN-HWAJWLCKSA-N", "inchi": "InChI=1S/C25H29N3O8.ClH/c1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-28(20)25(34)36-16-27-12-7-10-18(14-27)22(30)26-19(15-29)23(31)32;/h2-4,7-10,12,14,19-21,29H,5-6,11,13,15-16H2,1H3,(H-,26,30,31,32);1H/t19-,20+,21+;/m0./s1", "smiles": "COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1.[Cl-]"}, {"compound_id": 3260212, "pref_name": "THIAZOLIDINE, 2-(NITROMETHYLENE)-", "inchikey": "IDEZECZCLMOIJN-ONEGZZNKSA-N", "inchi": "InChI=1S/C4H6N2O2S/c7-6(8)3-4-5-1-2-9-4/h3,5H,1-2H2/b4-3+", "smiles": "[O-][N+](=O)C=C1/NCCS1"}, {"compound_id": 3234576, "pref_name": "BIS(TRIDECAFLUOROHEXYL)PHOSPHINIC ACID", "inchikey": "NKHVPWOARFMIPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HF26O2P/c13-1(14,5(21,22)9(29,30)31)3(17,18)7(25,26)11(35,36)41(39,40)12(37,38)8(27,28)4(19,20)2(15,16)6(23,24)10(32,33)34/h(H,39,40)", "smiles": "C(C(C(C(F)(F)P(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F"}, {"compound_id": 3230361, "pref_name": "PAFURAMIDINE", "inchikey": "UKOQVLAXCBRRGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)", "smiles": "CO/N=C(/N)c1ccc(-c2ccc(-c3ccc(/C(N)=NOC)cc3)o2)cc1"}, {"compound_id": 3218605, "pref_name": "LEUKOTRIENE A4", "inchikey": "UFPQIRYSPUYQHK-WAQVJNLQSA-N", "inchi": "InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1", "smiles": "CCCCCC=C/CC=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O"}, {"compound_id": 3459866, "pref_name": "N,5-BIS(4-FLUOROPHENYL)-7-METHYL-2-(4-NITROBENZYLIDENE)-3-OXO-3,5-DIHYDRO-2H-THIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "AQDWRNUVWJOKEA-HYARGMPZSA-N", "inchi": "InChI=1S/C27H18F2N4O4S/c1-15-23(25(34)31-20-10-8-19(29)9-11-20)24(17-4-6-18(28)7-5-17)32-26(35)22(38-27(32)30-15)14-16-2-12-21(13-3-16)33(36)37/h2-14,24H,1H3,(H,31,34)/b22-14+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccc(cc3)[N+](=O)[O-])\\C2=O)c4ccc(F)cc4)C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3433753, "pref_name": "(Z)-2,4-DIMETHYL-N'-(2-OXOINDOLIN-3-YLIDENE)THIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "OVHIOHDQHFKIGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O2S/c1-7-12(21-8(2)15-7)14(20)18-17-11-9-5-3-4-6-10(9)16-13(11)19/h3-6H,1-2H3,(H,18,20)(H,16,17,19)", "smiles": "Cc1nc(C)c(s1)C(=O)N\\N=C\\2/C(=O)Nc3ccccc23"}, {"compound_id": 3243895, "pref_name": "2,2-DIMETHYLPROPANE-1,3-DIYL DIBENZOATE", "inchikey": "DYJIIMFHSZKBDY-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3", "smiles": "O=C(OCC(C)(C)COC(=O)C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3227265, "pref_name": "2,6-XYLYL ISOTHIOCYANATE", "inchikey": "UULUECCNPPJFBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3", "smiles": "Cc1cccc(C)c1N=C=S"}, {"compound_id": 3198957, "pref_name": "2,8,10-TRIOXA-5-AZADODECANOIC ACID, 5-[5-(ACETYLAMINO)-2-METHOXY-4-[(5-NITRO-2-THIAZOLYL)AZO]PHENYL]-9-OXO-, ETHYL ESTER", "inchikey": "ODIFKPQLBOSKKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N6O10S/c1-5-35-21(30)37-9-7-27(8-10-38-22(31)36-6-2)17-11-15(24-14(3)29)16(12-18(17)34-4)25-26-20-23-13-19(39-20)28(32)33/h11-13H,5-10H2,1-4H3,(H,24,29)/b26-25+", "smiles": "CCOC(=O)OCCN(CCOC(=O)OCC)c1cc(NC(=O)C)c(cc1OC)N=Nc1ncc(s1)[N+](=O)[O-]"}, {"compound_id": 3194786, "pref_name": "CINPRAZOLE", "inchikey": "VIAYOUBFHWUVLW-UHFFFAOYSA-N", "inchi": "InChI=1/C30H32N4O/c35-29(26-13-5-2-6-14-26)17-19-34-28-16-8-7-15-27(28)31-30(34)24-33-22-20-32(21-23-33)18-9-12-25-10-3-1-4-11-25/h1-16H,17-24H2", "smiles": "O=C(CCn3c4ccccc4nc3CN2CCN(CC=Cc1ccccc1)CC2)c5ccccc5"}, {"compound_id": 3209541, "pref_name": "4-PHENYLMORPHOLIN-3-ONE", "inchikey": "SIWXCJHUZAEIAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c12-10-8-13-7-6-11(10)9-4-2-1-3-5-9/h1-5H,6-8H2", "smiles": "O=C1COCCN1c1ccccc1"}, {"compound_id": 3450626, "pref_name": "N-(2-CHLORO-4-NITROPHENYL)-3-NITROBENZENESULFONAMIDE", "inchikey": "WJPLBDWKVUTVQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClN3O6S/c13-11-7-9(16(19)20)4-5-12(11)14-23(21,22)10-3-1-2-8(6-10)15(17)18/h1-7,14H", "smiles": "[O-][N+](=O)c1cccc(c1)S(=O)(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]"}, {"compound_id": 3222037, "pref_name": "LINOLEIC DIETHANOLAMIDE", "inchikey": "CKNOIIXFUKKRIC-AVQMFFATSA-N", "inchi": "InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h6-7,9-10,24-25H,2-5,8,11-21H2,1H3/b7-6+,10-9+", "smiles": "CCCCC/C=C/C/C=C/CCCCCCCC(=O)N(CCO)CCO"}, {"compound_id": 3238220, "pref_name": "BIS(1-METHYLPENTADECYL) ADIPATE", "inchikey": "FRBBYVCAMAHYTI-UHFFFAOYSA-N", "inchi": "InChI=1/C38H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-35(3)41-37(39)33-29-30-34-38(40)42-36(4)32-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3", "smiles": "O=C(OC(C)CCCCCCCCCCCCCC)CCCCC(=O)OC(C)CCCCCCCCCCCCCC"}, {"compound_id": 3441011, "pref_name": "METHYL 3-(3,4-DICHLOROPHENYL)PROPANOATE", "inchikey": "XEZJYFIONVJYSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Cl2O2/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6H,3,5H2,1H3", "smiles": "COC(=O)CCc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3212428, "pref_name": "1,1'-BI(CYCLOHEXYL)-2-ONE", "inchikey": "UOBQDYFTAJKQAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h10-11H,1-9H2", "smiles": "O=C1CCCCC1C2CCCCC2"}, {"compound_id": 3238129, "pref_name": "IMCARBOFOS", "inchikey": "ZEFLNAWBWJVMFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H30N4O7P2S2/c1-6-25-29(22,26-7-2)20-16(31)18-13-10-11-14(15(12-13)24-5)19-17(32)21-30(23,27-8-3)28-9-4/h10-12H,6-9H2,1-5H3,(H2,18,20,22,31)(H2,19,21,23,32)", "smiles": "CCO[P](=O)(NC(=S)Nc1ccc(NC(=S)N[P](=O)(OCC)OCC)c(OC)c1)OCC"}, {"compound_id": 2126518, "pref_name": "DROTAVERINE", "inchikey": "OMFNSKIUKYOYRG-MOSHPQCFSA-N", "inchi": "InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13-", "smiles": "CCOc1ccc(/C=C2\\NCCc3cc(OCC)c(OCC)cc32)cc1OCC"}, {"compound_id": 3195889, "pref_name": "BENAFENTRINE", "inchikey": "DCDXHGMCXGHXBM-PMACEKPBSA-N", "inchi": "InChI=1S/C23H27N3O3/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27)/t19-,20-/m0/s1", "smiles": "CC(=O)Nc1ccc(cc1)C2=N[C@H]3CCN(C[C@H]3c4c2cc(c(c4)OC)OC)C"}, {"compound_id": 3216368, "pref_name": "GLYMIDINE SODIUM", "inchikey": "ILXDTRQNTSANCL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15N3O4S.Na/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12;/h2-6,9-10H,7-8H2,1H3,(H,14,15,16);/q;+1", "smiles": "[Na+].COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1"}, {"compound_id": 3242529, "pref_name": "DI-TERT-BUTYLCARBODIIMIDE", "inchikey": "IDVWLLCLTVBSCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2/c1-8(2,3)10-7-11-9(4,5)6/h1-6H3", "smiles": "CC(C)(C)N=C=NC(C)(C)C"}, {"compound_id": 3205114, "pref_name": "2,4,4'-TRIHYDROXYBENZOPHENONE", "inchikey": "OKJFKPFBSPZTAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O4/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(15)7-12(11)16/h1-7,14-16H", "smiles": "Oc1ccc(cc1)C(=O)c1ccc(O)cc1O"}, {"compound_id": 3251323, "pref_name": "3-[TRIS(OCTYLOXY)SILYL]PROPANETHIOL", "inchikey": "WEPFXPXOMFVBDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C27H58O3SSi/c1-4-7-10-13-16-19-23-28-32(27-22-26-31,29-24-20-17-14-11-8-5-2)30-25-21-18-15-12-9-6-3/h31H,4-27H2,1-3H3", "smiles": "SCCC[Si](OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC"}, {"compound_id": 2123178, "pref_name": "BETA CAROTENE", "inchikey": "OENHQHLEOONYIE-JLTXGRSLSA-N", "inchi": "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1"}, {"compound_id": 3444339, "pref_name": "1-(4-PHENYLBUT-3-EN-2-YLIDENE)-2-PHENYLHYDRAZONE ", "inchikey": "ZIKCEPRFGILSQT-MIFVOYFBSA-N", "inchi": "InChI=1S/C16H16N2/c1-14(12-13-15-8-4-2-5-9-15)17-18-16-10-6-3-7-11-16/h2-13,18H,1H3/b13-12+,17-14+", "smiles": "C\\C(=N/Nc1ccccc1)\\C=C\\c2ccccc2"}, {"compound_id": 3255391, "pref_name": "CS 611", "inchikey": "NJJPSFAJAKVSST-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N5/c1-8-9-5-6-16(12(2,3)4)10(9)17-11(15-8)13-7-14-17/h7H,5-6H2,1-4H3", "smiles": "Cc1nc2ncnn2c3N(CCc13)C(C)(C)C"}, {"compound_id": 3198686, "pref_name": "2-ISOPROPYL-5-NITROBENZYL METHYL ETHER", "inchikey": "SLWIWWNAEFYJIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c1-8(2)11-5-4-10(12(13)14)6-9(11)7-15-3/h4-6,8H,7H2,1-3H3", "smiles": "COCc1cc(ccc1C(C)C)[N+](=O)[O-]"}, {"compound_id": 3256982, "pref_name": "(3\u00df,17\u00df)-17-HYDROXY-17-METHYLANDROST-5-ENE-3-OL PROPIONATE", "inchikey": "YAZVIHSCBXWIRW-ZGIWMXSJSA-N", "inchi": "InChI=1/C23H36O3/c1-5-20(24)26-16-8-11-21(2)15(14-16)6-7-17-18(21)9-12-22(3)19(17)10-13-23(22,4)25/h6,16-19,25H,5,7-14H2,1-4H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C3CCC4(O)C)C2(C)CC1)CC"}, {"compound_id": 3247791, "pref_name": ".BETA.-ALANINE, N-[5-(ACETYLAMINO)-4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-2-METHOXYPHENYL]-N-(2-HYDROXYETHYL)-, ETHYL ESTER", "inchikey": "BEHWLVCTBALQPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25BrN6O9/c1-4-38-21(32)5-6-27(7-8-30)18-11-16(24-13(2)31)17(12-20(18)37-3)25-26-22-15(23)9-14(28(33)34)10-19(22)29(35)36/h9-12,30H,4-8H2,1-3H3,(H,24,31)/b26-25+", "smiles": "CCOC(=O)CCN(CCO)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 2125687, "pref_name": "ACOLBIFENE HYDROCHLORIDE", "inchikey": "BYQDPIXWTVEVEA-JMAPEOGHSA-N", "inchi": "InChI=1S/C29H31NO4.ClH/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30;/h5-14,19,29,31-32H,2-4,15-18H2,1H3;1H/t29-;/m0./s1", "smiles": "CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21.Cl"}, {"compound_id": 3227172, "pref_name": "S-(L-2-(ACETYLAMINO)-2-CARBOXYETHYL)-L-HOMOCYSTEINE", "inchikey": "QWACVTVBTRSCRL-PKPIPKONSA-N", "inchi": "InChI=1S/C9H16N2O5S/c1-5(12)11-7(9(15)16)4-17-3-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7?/m0/s1", "smiles": "CC(=O)NC(CSCC[C@H](N)C(O)=O)C(O)=O"}, {"compound_id": 3429875, "pref_name": "(E)-1-(4-CHLOROPHENYL)-3-(4-(METHYLTHIO)PHENYL)PROP-2-EN-1-ONE ", "inchikey": "MGQPGLJXWRORLQ-NYYWCZLTSA-N", "inchi": "InChI=1S/C16H13ClOS/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+", "smiles": "CSc1ccc(\\C=C\\C(=O)c2ccc(Cl)cc2)cc1"}, {"compound_id": 3231080, "pref_name": "1-CHLOROPINACOLONE", "inchikey": "ULSAJQMHTGKPIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3", "smiles": "CC(C)(C)C(=O)CCl"}, {"compound_id": 3435857, "pref_name": "1-(3-CHLOROPHENYL)-3-(FURAN-2-YL)-3-(PHENYLTHIO)PROPAN-1-ONE", "inchikey": "GVMQJADNILYVMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClO2S/c20-15-7-4-6-14(12-15)17(21)13-19(18-10-5-11-22-18)23-16-8-2-1-3-9-16/h1-12,19H,13H2", "smiles": "Clc1cccc(c1)C(=O)CC(Sc2ccccc2)c3occc3"}, {"compound_id": 3206253, "pref_name": "1H-HEPTAFLUOROPROPANE", "inchikey": "UKACHOXRXFQJFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HF7/c4-1(5)2(6,7)3(8,9)10/h1H", "smiles": "FC(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3448861, "pref_name": "(2-(2,3,4-TRIFLUOROPHENYLIMINO)OXAZOLIDINE-4,4-DIYL)DIMETHANOL", "inchikey": "GIWMOQTVFFAUOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3N2O3/c12-6-1-2-7(9(14)8(6)13)15-10-16-11(3-17,4-18)5-19-10/h1-2,17-18H,3-5H2,(H,15,16)", "smiles": "OCC1(CO)CO\\C(=N/c2ccc(F)c(F)c2F)\\N1"}, {"compound_id": 3234814, "pref_name": "DIETHYL BROMOMETHYLMALONATE", "inchikey": "CSLQAXTUGPUBCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13BrO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3", "smiles": "CCOC(=O)C(C)(Br)C(=O)OCC"}, {"compound_id": 3459317, "pref_name": "N-METHYL-4-NITRO-N-(2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-5-YL)ETHYL)BENZAMIDE DIHYDROBROMIDE", "inchikey": "JEEONKUKCCZUNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N5O3S.2BrH/c1-3-9-23-11-13-24(14-12-23)20-21-15-18(29-20)8-10-22(2)19(26)16-4-6-17(7-5-16)25(27)28;;/h4-7,15H,3,8-14H2,1-2H3;2*1H", "smiles": "Br.Br.CCCN1CCN(CC1)c2ncc(CCN(C)C(=O)c3ccc(cc3)[N+](=O)[O-])s2"}, {"compound_id": 3453280, "pref_name": "2-(4-AMINOPHENYL)-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "GOKOIOQURHRPJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3S2/c1-16(2)12-7-17-13(9-14,18-8-12)10-3-5-11(15)6-4-10/h3-6,12H,7-8,15H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2ccc(N)cc2"}, {"compound_id": 3209079, "pref_name": "NONANEDIPEROXOIC ACID, BIS(1,1-DIMETHYLETHYL) ESTER", "inchikey": "VMRTVQZUEDMYNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O6/c1-16(2,3)22-20-14(18)12-10-8-7-9-11-13-15(19)21-23-17(4,5)6/h7-13H2,1-6H3", "smiles": "CC(C)(C)OOC(=O)CCCCCCCC(=O)OOC(C)(C)C"}, {"compound_id": 3216291, "pref_name": "5-AMINO-2,4-DIHYDRO-3H-PYRAZOL-3-ONE", "inchikey": "UELIBMUMKLRTKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5N3O/c4-2-1-3(7)6-5-2/h1H2,(H2,4,5)(H,6,7)", "smiles": "O=C1NN=C(N)C1"}, {"compound_id": 3201057, "pref_name": "DEXAMETHASONE 21-(SODIUM 3-SULPHOBENZOATE)", "inchikey": "JWYVVXVZBRXMRN-UHFFFAOYSA-M", "inchi": "InChI=1/C28H31FO9S.Na/c1-25-10-8-18(30)13-17(25)6-7-21-20-9-11-27(34,26(20,2)14-22(31)28(21,25)29)23(32)15-38-24(33)16-4-3-5-19(12-16)39(35,36)37;/h3-5,8,10,12-13,20-22,31,34H,6-7,9,11,14-15H2,1-2H3,(H,35,36,37);/q;+1/p-1/rC28H30FNaO9S/c1-25-10-8-18(31)13-17(25)6-7-21-20-9-11-27(35,26(20,2)14-22(32)28(21,25)29)23(33)15-38-24(34)16-4-3-5-19(12-16)40(36,37)39-30/h3-5,8,10,12-13,20-22,32,35H,6-7,9,11,14-15H2,1-2H3", "smiles": "CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COC(=O)c5cccc(c5)S(=O)(=O)O[Na]"}, {"compound_id": 3198328, "pref_name": "DIAMINOTRINITROBENZENE", "inchikey": "DWSHPNQTKZNJFW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5N5O6/c7-2-1-3(9(12)13)5(10(14)15)6(4(2)8)11(16)17/h1H,7-8H2", "smiles": "O=[N+]([O-])C1=CC(N)=C(N)C(=C1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3240835, "pref_name": "(2S,3S,4S,5R)-6-[4-[4-[(1R)-1-CARBOXYETHYL]-2-FLUOROPHENYL]PHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "GKKZUATWZHUXDX-CPZYBKRKSA-N", "inchi": "InChI=1S/C21H21FO9/c1-9(19(26)27)11-4-7-13(14(22)8-11)10-2-5-12(6-3-10)30-21-17(25)15(23)16(24)18(31-21)20(28)29/h2-9,15-18,21,23-25H,1H3,(H,26,27)(H,28,29)/t9-,15+,16+,17-,18+,21?/m1/s1", "smiles": "C[C@H](c1ccc(c2ccc(cc2)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)c(c1)F)C(=O)O"}, {"compound_id": 3198330, "pref_name": "1,4,5,6,7,7A-HEXAHYDRO-1-[4-(2-MORPHOLINOETHOXY)PHENYL]-2H-INDOL-2-ONE MONOHYDROBROMIDE", "inchikey": "XHALWZJVWJUCNP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H26N2O3.BrH/c23-20-15-16-3-1-2-4-19(16)22(20)17-5-7-18(8-6-17)25-14-11-21-9-12-24-13-10-21;/h5-8,15,19H,1-4,9-14H2;1H", "smiles": "Br.O=C1C=C2CCCCC2N1c3ccc(OCCN4CCOCC4)cc3"}, {"compound_id": 3211082, "pref_name": "CARBUTAMIDE", "inchikey": "VDTNNGKXZGSZIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)", "smiles": "CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3259591, "pref_name": "(1,1,2,2-TETRAFLUOROETHOXY)BENZENE", "inchikey": "GRDIVJPQARIBNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F4O/c9-7(10)8(11,12)13-6-4-2-1-3-5-6/h1-5,7H", "smiles": "FC(F)C(F)(F)OC=1C=CC=CC1"}, {"compound_id": 3221938, "pref_name": "BAQUILOPRIM", "inchikey": "AIOWJIMWVFWROP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22)", "smiles": "CC1=CC(=C2C=CC=NC2=C1N(C)C)CC3=CN=C(N=C3N)N"}, {"compound_id": 3460620, "pref_name": "(E)-3-(4-FLUOROPHENYL)-1-(1H-PYRROL-2-YL)PROP-2-EN-1-ONE", "inchikey": "YBTZCTTUPQQPHR-VMPITWQZSA-N", "inchi": "InChI=1S/C13H10FNO/c14-11-6-3-10(4-7-11)5-8-13(16)12-2-1-9-15-12/h1-9,15H/b8-5+", "smiles": "Fc1ccc(\\C=C\\C(=O)c2ccc[nH]2)cc1"}, {"compound_id": 3229275, "pref_name": "PHTHALIC ACID, DIESTER WITH LACTONITRILE", "inchikey": "BTIOZBFFOWDNPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12N2O4/c1-9(7-15)19-13(17)11-5-3-4-6-12(11)14(18)20-10(2)8-16/h3-6,9-10H,1-2H3", "smiles": "N#CC(OC(=O)C=1C=CC=CC1C(=O)OC(C#N)C)C"}, {"compound_id": 3245383, "pref_name": "TERT-BUTYLARSINE", "inchikey": "OHCFIQBNVPRBOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11As/c1-4(2,3)5/h5H2,1-3H3", "smiles": "CC(C)(C)[AsH2]"}, {"compound_id": 3249086, "pref_name": "3-(5-CHLORO-2-HYDROXYPHENYL)-1-(4-CHLOROPHENYL)PROPAN-1-ONE", "inchikey": "MEQOQDZHCOVXMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2O2/c16-12-4-1-10(2-5-12)14(18)7-3-11-9-13(17)6-8-15(11)19/h1-2,4-6,8-9,19H,3,7H2", "smiles": "Oc1c(CCC(=O)c2ccc(Cl)cc2)cc(Cl)cc1"}, {"compound_id": 3431043, "pref_name": "6-CHLORO-1-(3,5-DIMETHYLBENZYL)-1,3-DIHYDRO-2HBENZIMIDAZOLE-2-THIONE ", "inchikey": "XSPCPGMXRMWJOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2S/c1-10-5-11(2)7-12(6-10)9-19-15-8-13(17)3-4-14(15)18-16(19)20/h3-8H,9H2,1-2H3,(H,18,20)", "smiles": "Cc1cc(C)cc(CN2C(=S)Nc3ccc(Cl)cc23)c1"}, {"compound_id": 3432943, "pref_name": "PROFENOFOS", "inchikey": "QYMMJNLHFKGANY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3", "smiles": "CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl"}, {"compound_id": 3442481, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-ISOBUTOXY-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "LFHLKJQNWLMRJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O3/c1-12(2)11-25-16-6-4-14(22(23)24)17-20(7-8-21(16)17)10-13-3-5-15(18)19-9-13/h3,5,9,12,16H,4,6-8,10-11H2,1-2H3", "smiles": "CC(C)COC1CCC(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3207794, "pref_name": "BENZYL BUTYL PHTHALATE", "inchikey": "IRIAEXORFWYRCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3", "smiles": "CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1"}, {"compound_id": 3442250, "pref_name": "6-METHYL-2-PROPYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3(2H)-ONE", "inchikey": "ZQRHRDPQEJUFDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F3N2O/c1-3-7-20-14(21)13(8-10(2)19-20)11-5-4-6-12(9-11)15(16,17)18/h4-6,8-9H,3,7H2,1-2H3", "smiles": "CCCN1N=C(C)C=C(C1=O)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3246697, "pref_name": "NORFLUDIAZEPAM", "inchikey": "UVCOILFBWYKHHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)", "smiles": "c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)Cl)F"}, {"compound_id": 3252231, "pref_name": "ESTRADIOL ENANTHATE", "inchikey": "RFWTZQAOOLFXAY-BZDYCCQFSA-N", "inchi": "InChI=1S/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1", "smiles": "CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@]12C"}, {"compound_id": 3457600, "pref_name": "ACONITANE-3,8,13,14,15-PENTOL,4-(METHOXYMETHYL)-20-METHYL-1,6,16-TRIMETHOXY-,8-ACETATE14-BENZOATE,HYDROBROMIDE(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)", "inchikey": "BQESRYPXHSPANU-AVGYXHFTSA-N", "inchi": "InChI=1S/C33H45NO11.BrH/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32;/h7-11,18-28,36-37,39H,12-15H2,1-6H3;1H/t18-,19-,20+,21-,22-,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-;/m1./s1", "smiles": "Br.COC[C@]12CN(C)C3[C@H]4[C@H](OC)[C@H]1[C@@]3([C@H](C[C@H]2O)OC)[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@]4(OC(=O)C)[C@H]5[C@H]6OC(=O)c7ccccc7"}, {"compound_id": 3222340, "pref_name": "6-(1,1-DIMETHYLETHYL)-3,4,5,6,7,8-HEXAHYDRONAPHTHALEN-2(1H)-ONE", "inchikey": "OKACDABQAFZGBN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-14(2,3)12-6-4-11-9-13(15)7-5-10(11)8-12/h12H,4-9H2,1-3H3", "smiles": "O=C1CC2=C(CC1)CC(CC2)C(C)(C)C"}, {"compound_id": 3427230, "pref_name": "NAPHTHOQUINONE", "inchikey": "FRASJONUBLZVQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H", "smiles": "O=C1C=CC(=O)c2ccccc12"}, {"compound_id": 3246290, "pref_name": "N-METHYL-3-OXO-N-PHENYLBUTYRAMIDE", "inchikey": "IQYZGBSHBFRNED-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-9(13)8-11(14)12(2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3", "smiles": "CN(C(=O)CC(=O)C)c1ccccc1"}, {"compound_id": 3444722, "pref_name": "ISONICOTINIC ACID [1-(2,4-DICHLORO-PHENYL)-ETHYLIDENE]-HYDRAZIDE", "inchikey": "INEJWFGCUZUZNO-GIJQJNRQSA-N", "inchi": "InChI=1S/C14H11Cl2N3O/c1-9(12-3-2-11(15)8-13(12)16)18-19-14(20)10-4-6-17-7-5-10/h2-8H,1H3,(H,19,20)/b18-9+", "smiles": "C\\C(=N/NC(=O)c1ccncc1)\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3232856, "pref_name": "N,N'-DIMETHYLETHANE-1,2-DIAMINE", "inchikey": "KVKFRMCSXWQSNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3", "smiles": "CNCCNC"}, {"compound_id": 3205919, "pref_name": "N-(3-(2-(4,4-DIMETHYL-2,5-DIOXO-IMIDAZOLIN-1-YL)-4,4-DIMETHYL-3-OXO-PENTANOYLAMINO)-4-METHOXY-PHENYL)-OCTADECANAMIDE", "inchikey": "JDIUCAYZFZBZRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H60N4O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(42)38-27-24-25-29(47-7)28(26-27)39-33(44)31(32(43)36(2,3)4)41-34(45)37(5,6)40-35(41)46/h24-26,31H,8-23H2,1-7H3,(H,38,42)(H,39,44)(H,40,46)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)c(NC(=O)C(N2C(=O)NC(C)(C)C2=O)C(=O)C(C)(C)C)c1"}, {"compound_id": 3436822, "pref_name": "2-(3,4-DIISOPROPOXYPHENYL)-5,7-DIHYDROXY-4H-CHROMEN-4-ONE", "inchikey": "KCZHABPFAWDVHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O6/c1-11(2)25-17-6-5-13(7-19(17)26-12(3)4)18-10-16(24)21-15(23)8-14(22)9-20(21)27-18/h5-12,22-23H,1-4H3", "smiles": "CC(C)Oc1ccc(cc1OC(C)C)C2=CC(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 3442191, "pref_name": "2-(2-CHLOROBENZYL)-8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "HQXFVYMYIXTVOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN4O4/c1-13-15-8-6-10-17(31-22-24-18(29-2)11-19(25-22)30-3)20(15)21(28)27(26-13)12-14-7-4-5-9-16(14)23/h4-11H,12H2,1-3H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(Cc4ccccc4Cl)C(=O)c23)C)n1"}, {"compound_id": 3440144, "pref_name": "N-(3-METHOXYPHENYL)-2-(3-(4-METHOXYPHENYL)PROPANOYL)HYDRAZINECARBOXAMIDE", "inchikey": "BWBFZAJOMWFMMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O4/c1-24-15-9-6-13(7-10-15)8-11-17(22)20-21-18(23)19-14-4-3-5-16(12-14)25-2/h3-7,9-10,12H,8,11H2,1-2H3,(H,20,22)(H2,19,21,23)", "smiles": "COc1ccc(CCC(=O)NNC(=O)Nc2cccc(OC)c2)cc1"}, {"compound_id": 3221948, "pref_name": "CIPRAZAFONE", "inchikey": "GUHPHHSNJRSHLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18Cl2N2O2/c1-23(18(24)11-22-13-7-8-13)17-9-6-12(20)10-15(17)19(25)14-4-2-3-5-16(14)21/h2-6,9-10,13,22H,7-8,11H2,1H3", "smiles": "CN(C(=O)CNC1CC1)c2ccc(Cl)cc2C(=O)c3ccccc3Cl"}, {"compound_id": 2321059, "pref_name": "MAVELERTINIB", "inchikey": "JYIUNVOCEFIUIU-GHMZBOCLSA-N", "inchi": "InChI=1S/C18H22FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h5,7,9-11H,1,6,8H2,2-4H3,(H,21,29)(H,22,23,24)/t10-,11-/m1/s1", "smiles": "C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)C[C@H]1F"}, {"compound_id": 3455402, "pref_name": "4-((DIBUTYLAMINO)METHYL)-2-HEXYL-6-METHOXY-2H-PYRAN-3(6H)-ONE", "inchikey": "ZMAIBIRAPIBSCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H39NO3/c1-5-8-11-12-13-19-21(23)18(16-20(24-4)25-19)17-22(14-9-6-2)15-10-7-3/h16,19-20H,5-15,17H2,1-4H3", "smiles": "CCCCCCC1OC(OC)C=C(CN(CCCC)CCCC)C1=O"}, {"compound_id": 3230107, "pref_name": "(P-DODECYLBENZYL)DIMETHYL[2-[(1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "MLSHZAJDVCMNGE-UHFFFAOYSA-M", "inchi": "InChI=1/C26H44NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-24-17-19-25(20-18-24)23-27(3,4)21-22-29-26(28)6-2;/h6,17-20H,2,5,7-16,21-23H2,1,3-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](C)(C)CC1=CC=C(C=C1)CCCCCCCCCCCC)C=C"}, {"compound_id": 3228331, "pref_name": "2-CHLORO-5-FLUOROBENZONITRILE", "inchikey": "HBTXAKDVIXNVHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClFN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H", "smiles": "N#CC1=CC(F)=CC=C1Cl"}, {"compound_id": 3435555, "pref_name": "3-CHLORO-N-(4-CHLORO-2-(2-(4-FLUOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)-2,2-DIMETHYLPROPANAMIDE", "inchikey": "PYWIEQXALWZDJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22Cl2FN3O2/c1-12-8-14(22)9-16(17(12)25-19(28)20(2,3)11-21)18(27)26-24-10-13-4-6-15(23)7-5-13/h4-9,24H,10-11H2,1-3H3,(H,25,28)(H,26,27)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccc(F)cc2)c1NC(=O)C(C)(C)CCl"}, {"compound_id": 3228136, "pref_name": "TRIACETOXY(3-MERCAPTOPROPYL)SILANE", "inchikey": "QOCXHIDKNIMUKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O6SSi/c1-7(10)13-17(6-4-5-16,14-8(2)11)15-9(3)12/h16H,4-6H2,1-3H3", "smiles": "O=C(O[Si](OC(=O)C)(OC(=O)C)CCCS)C"}, {"compound_id": 3208967, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-(2-METHOXYPHENYL)-4-[[2-METHOXY-5-[(PHENYLAMINO)CARBONYL]PHENYL]AZO]-", "inchikey": "HTIYWMBRMPXSEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C32H26N4O5/c1-40-27-15-9-8-14-25(27)34-32(39)24-18-20-10-6-7-13-23(20)29(30(24)37)36-35-26-19-21(16-17-28(26)41-2)31(38)33-22-11-4-3-5-12-22/h3-19,37H,1-2H3,(H,33,38)(H,34,39)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=C(OC)C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC=5C=CC=CC5OC)=C2"}, {"compound_id": 3430678, "pref_name": "7-(2-(HYDROXYIMINO)PROPOXY)-3-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "LLQQLCUGYNZJOI-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H15NO4/c1-12(19-21)10-22-14-7-8-15-17(9-14)23-11-16(18(15)20)13-5-3-2-4-6-13/h2-9,11,21H,10H2,1H3/b19-12+", "smiles": "C\\C(=N/O)\\COc1ccc2C(=O)C(=COc2c1)c3ccccc3"}, {"compound_id": 3259321, "pref_name": "1,5-DIPHENOXYANTHRAQUINONE", "inchikey": "CAZSYULXGWBERJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16O4/c27-25-20-14-8-16-22(30-18-11-5-2-6-12-18)24(20)26(28)19-13-7-15-21(23(19)25)29-17-9-3-1-4-10-17/h1-16H", "smiles": "O=C1c2cccc(Oc3ccccc3)c2C(=O)c2c1c(Oc1ccccc1)ccc2"}, {"compound_id": 3458094, "pref_name": "2-(1-((DIETHYLAMINO)METHYL)-2-OXOINDOLIN-3-YLIDENE)-N-PHENYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "JQIVLEPSSHABDU-RELWKKBWSA-N", "inchi": "InChI=1S/C20H23N5OS/c1-3-24(4-2)14-25-17-13-9-8-12-16(17)18(19(25)26)22-23-20(27)21-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3,(H2,21,23,27)/b22-18+", "smiles": "CCN(CC)CN1C(=O)\\C(=N\\NC(=S)Nc2ccccc2)\\c3ccccc13"}, {"compound_id": 3427981, "pref_name": "(2R,3R,4S,5R)-2-(4-AMINO-5-BROMO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYL-TETRAHYDRO-FURAN-3,4-DIOL ", "inchikey": "UUXFRZQVHOPSMK-TZQXKBMNSA-N", "inchi": "InChI=1S/C11H13BrN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1", "smiles": "C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(Br)c3c(N)ncnc23"}, {"compound_id": 2321557, "pref_name": "CEP-32496", "inchikey": "DKNUPRMJNUQNHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)", "smiles": "COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC"}, {"compound_id": 3201279, "pref_name": "HEPTANOIC ACID, 2-ACETYL-, ETHYL ESTER", "inchikey": "XIGZBCUFFUBWDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O3/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h10H,4-8H2,1-3H3", "smiles": "CCCCCC(C(C)=O)C(=O)OCC"}, {"compound_id": 3224832, "pref_name": "ZINC", "inchikey": "HCHKCACWOHOZIP-UHFFFAOYSA-N", "inchi": "InChI=1S/Zn", "smiles": "[Zn]"}, {"compound_id": 3197714, "pref_name": "FENISOREX", "inchikey": "HEXAHJRXDZDVLR-HZPDHXFCSA-N", "inchi": "InChI=1S/C16H16FNO/c1-18-15-9-12-7-8-13(17)10-14(12)16(19-15)11-5-3-2-4-6-11/h2-8,10,15-16,18H,9H2,1H3/t15-,16-/m1/s1", "smiles": "CN[C@H]1Cc2ccc(F)cc2[C@H](O1)c3ccccc3"}, {"compound_id": 3253182, "pref_name": "L-MENTHYL (S)-3-HYDROXYBUTYRATE", "inchikey": "XSJPRWBZLUYOOI-ZNOXQBFJSA-N", "inchi": "InChI=1S/C14H26O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-13,15H,5-8H2,1-4H3/t10?,11-,12?,13?/m0/s1", "smiles": "O=C(OC1CC(C)CCC1C(C)C)C[C@H](C)O"}, {"compound_id": 3240953, "pref_name": "1-(TRICYCLOHEXYLSTANNYL)-1H-1,2,4-TRIAZOLE", "inchikey": "ONHBDDJJTDTLIR-UHFFFAOYSA-N", "inchi": "InChI=1/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1/rC20H35N3Sn/c1-4-10-18(11-5-1)24(23-17-21-16-22-23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h16-20H,1-15H2", "smiles": "N=1C=NN(C1)[Sn](C2CCCCC2)(C3CCCCC3)C4CCCCC4"}, {"compound_id": 3239861, "pref_name": "N-[3-(TRIETHOXYSILYL)PROPYL]ETHYLENEDIAMINE", "inchikey": "INJVFBCDVXYHGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H28N2O3Si/c1-4-14-17(15-5-2,16-6-3)11-7-9-13-10-8-12/h13H,4-12H2,1-3H3", "smiles": "O(CC)[Si](OCC)(OCC)CCCNCCN"}, {"compound_id": 3260745, "pref_name": "CYCLOHEXANAECARBOXALDEHYDE", "inchikey": "KVFDZFBHBWTVID-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2", "smiles": "O=CC1CCCCC1"}, {"compound_id": 3201527, "pref_name": "2-FLUOROBENZOPHENONE", "inchikey": "DWFDQVMFSLLMPE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9FO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9H", "smiles": "O=C(C=1C=CC=CC1)C=2C=CC=CC2F"}, {"compound_id": 3235971, "pref_name": "N-AC-FFVC-SO", "inchikey": "JMSBQPHJPYIRCM-VBWAOCSMSA-N", "inchi": "InChI=1S/C9H11F4NO5S/c1-4(15)14-5(9(16)17)2-20(18)8(13)6(7(11)12)19-3-10/h5,7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-6+/t5-,20?/m0/s1", "smiles": "CC(=N[C@@H](CS(=O)/C(=C(C(F)F)/OCF)/F)C(=O)O)O"}, {"compound_id": 3447983, "pref_name": "1,1-DIMETHYL-3-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)UREA", "inchikey": "PKGWYYNCEQGBEZ-QGOAFFKASA-N", "inchi": "InChI=1S/C14H14F3N3OS/c1-9-8-20(13(22-9)18-12(21)19(2)3)11-6-4-5-10(7-11)14(15,16)17/h4-8H,1-3H3/b18-13+", "smiles": "CN(C)C(=O)\\N=C/1\\SC(=CN1c2cccc(c2)C(F)(F)F)C"}, {"compound_id": 3246873, "pref_name": "PROPAPHOS", "inchikey": "PWYIUEFFPNVCMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3", "smiles": "CCCOP(=O)(OCCC)Oc1ccc(SC)cc1"}, {"compound_id": 3438195, "pref_name": "N-[5-(4-METHOXYBENZYL)-[1,3,4]THIADIAZOL-2-YL]-2-PIPERIDIN-1-YL-ACETAMIDE", "inchikey": "FESSLRNYWGKHLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O2S/c1-23-14-7-5-13(6-8-14)11-16-19-20-17(24-16)18-15(22)12-21-9-3-2-4-10-21/h5-8H,2-4,9-12H2,1H3,(H,18,20,22)", "smiles": "COc1ccc(Cc2nnc(NC(=O)CN3CCCCC3)s2)cc1"}, {"compound_id": 3238600, "pref_name": "2,4-DIFLUOROANILINE", "inchikey": "CEPCPXLLFXPZGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5F2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2", "smiles": "Nc1ccc(F)cc1F"}, {"compound_id": 3252361, "pref_name": "N-SEC-BUTYL-D-GLUCONAMIDE", "inchikey": "ICMIHTLTWWCGHN-FLNDETTGSA-N", "inchi": "InChI=1/C10H21NO6/c1-3-5(2)11-10(17)9(16)8(15)7(14)6(13)4-12/h5-9,12-16H,3-4H2,1-2H3,(H,11,17)", "smiles": "O=C(NC(C)CC)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3250416, "pref_name": "4-PHENYL-1,3-DIOXANE", "inchikey": "RCJRILMVFLGCJY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-5,10H,6-8H2", "smiles": "O1COC(C=2C=CC=CC2)CC1"}, {"compound_id": 3197111, "pref_name": "4-CHLORO-3-METHYLPYROCATECHOL", "inchikey": "IRYAHOGVOVVMOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO2/c1-4-5(8)2-3-6(9)7(4)10/h2-3,9-10H,1H3", "smiles": "Cc1c(Cl)ccc(O)c1O"}, {"compound_id": 3260059, "pref_name": "2-TETRADECYLOCTADECYL OLEATE", "inchikey": "GECHDLFVCIINSD-RFBIWTDZSA-N", "inchi": "InChI=1/C50H98O2/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50(51)52-48-49(45-42-39-36-33-30-24-21-18-15-12-9-6-3)46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,49H,4-24,26,28-48H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3201101, "pref_name": "TRAMADOL MET 5 -277", "inchikey": "GUZREWBYXXOEKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO3/c1-17(2)11-14-15(18)8-5-9-16(14,19)12-6-4-7-13(10-12)20-3/h4,6-7,10,14,19H,5,8-9,11H2,1-3H3", "smiles": "C1(C(CN(C)C)C(CCC1)=O)(O)c2cc(OC)ccc2"}, {"compound_id": 3426850, "pref_name": "(R)-1-((R)-3-CHLORO-PHENYL)-2-[2-(1H-INDOL-3-YL)-1-METHYL-ETHYLAMINO]-ETHANOL ", "inchikey": "AGWBMRMDTWHPJM-YJYMSZOUSA-N", "inchi": "InChI=1S/C19H21ClN2O/c1-13(9-15-11-22-18-8-3-2-7-17(15)18)21-12-19(23)14-5-4-6-16(20)10-14/h2-8,10-11,13,19,21-23H,9,12H2,1H3/t13-,19+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c3cccc(Cl)c3"}, {"compound_id": 3204857, "pref_name": "PIPEROPHOS", "inchikey": "UNLYSVIDNRIVFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3", "smiles": "CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C"}, {"compound_id": 3245693, "pref_name": "[1A,2A,(E),4A]-3-(3,3-DIMETHYLBICYCLO[2.2.1]HEPT-2-YL)ACRYLIC ACID", "inchikey": "XSLQITRSSLYXKT-LIPBTSLVSA-N", "inchi": "InChI=1S/C12H18O2/c1-12(2)9-4-3-8(7-9)10(12)5-6-11(13)14/h5-6,8-10H,3-4,7H2,1-2H3,(H,13,14)/b6-5+/t8-,9+,10+/m1/s1", "smiles": "CC1(C)[C@H]2CC[C@H](C2)[C@@H]1C=CC(O)=O"}, {"compound_id": 3204928, "pref_name": "CALCIUM OXALATE", "inchikey": "QXDMQSPYEZFLGF-UHFFFAOYSA-L", "inchi": "InChI=1/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2", "smiles": "[Ca+2].[O-]C(=O)C(=O)[O-]"}, {"compound_id": 3441291, "pref_name": "N'1,N'4-DIBENZYLIDENEPIPERAZINE-1,4-BIS(CARBOTHIOHYDRAZIDE)", "inchikey": "CFYHYLHXOAYNRM-YHARCJFQSA-N", "inchi": "InChI=1S/C20H22N6S2/c27-19(23-21-15-17-7-3-1-4-8-17)25-11-13-26(14-12-25)20(28)24-22-16-18-9-5-2-6-10-18/h1-10,15-16H,11-14H2,(H,23,27)(H,24,28)/b21-15+,22-16+", "smiles": "S=C(N\\N=C\\c1ccccc1)N2CCN(CC2)C(=S)N\\N=C\\c3ccccc3"}, {"compound_id": 3202455, "pref_name": "1-[(3,4,5-TRIMETHOXYPHENYL)METHYL]PIPERAZINE", "inchikey": "OVEVYSWOILUFMF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N2O3/c1-17-12-8-11(9-13(18-2)14(12)19-3)10-16-6-4-15-5-7-16/h8-9,15H,4-7,10H2,1-3H3", "smiles": "COc1cc(CN2CCNCC2)cc(OC)c1OC"}, {"compound_id": 3432719, "pref_name": "3-(2-CHLORO-8-METHYLQUINOLIN-3-YL)-1-(3-CHLOROTHIOPHEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "JBZJQYDDVZXTFK-AATRIKPKSA-N", "inchi": "InChI=1S/C17H11Cl2NOS/c1-10-3-2-4-11-9-12(17(19)20-15(10)11)5-6-14(21)16-13(18)7-8-22-16/h2-9H,1H3/b6-5+", "smiles": "Cc1cccc2cc(\\C=C\\C(=O)c3sccc3Cl)c(Cl)nc12"}, {"compound_id": 3207269, "pref_name": "ZINC BIS(DIBENZYLDITHIOCARBAMATE)", "inchikey": "AUMBZPPBWALQRO-UHFFFAOYSA-L", "smiles": "[Zn+2].[S-]C(=S)N(Cc1ccccc1)Cc1ccccc1.[S-]C(=S)N(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3453794, "pref_name": "N'-((E)-3-CHLOROALLYLOXY)-N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)FORMIMIDAMIDE", "inchikey": "CMXPMLIGUFKQOV-HWKANZROSA-N", "inchi": "InChI=1S/C13H11Cl3N2O/c1-2-4-11-12(15)7-10(8-13(11)16)17-9-18-19-6-3-5-14/h1,3,5,7-9H,4,6H2,(H,17,18)/b5-3+", "smiles": "Cl\\C=C\\CO\\N=C\\Nc1cc(Cl)c(CC#C)c(Cl)c1"}, {"compound_id": 3457901, "pref_name": "4-((6-METHOXYBENZO[D]THIAZOL-2-YLIMINO)METHYL)PHENOL", "inchikey": "KAGUEVACNDTNKQ-CXUHLZMHSA-N", "inchi": "InChI=1S/C15H12N2O2S/c1-19-12-6-7-13-14(8-12)20-15(17-13)16-9-10-2-4-11(18)5-3-10/h2-9,18H,1H3/b16-9+", "smiles": "COc1ccc2nc(\\N=C\\c3ccc(O)cc3)sc2c1"}, {"compound_id": 3230072, "pref_name": "[1S-(1A,2\u00df,3A,5A)]-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTANE-3-CARBOXYLIC ACID", "inchikey": "YCJJWXPLEWSYFQ-UYXKVSBOSA-N", "inchi": "InChI=1S/C11H18O2/c1-6-8(10(12)13)4-7-5-9(6)11(7,2)3/h6-9H,4-5H2,1-3H3,(H,12,13)/t6?,7-,8-,9-/m0/s1", "smiles": "CC1[C@H](C[C@H]2C[C@@H]1C2(C)C)C(O)=O"}, {"compound_id": 3455390, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-METHYLPYRAZOLO[1,5-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "XDVPIXRSRDWIDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N6O5S/c1-9-13(10-6-4-5-7-21(10)19-9)27(23,24)20-15(22)18-14-16-11(25-2)8-12(17-14)26-3/h4-8H,1-3H3,(H2,16,17,18,20,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C)nn3ccccc23)n1"}, {"compound_id": 3447787, "pref_name": "2-(TETRADECYL)TETRAHYDROFURAN", "inchikey": "KQKGTCUKCPVIJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19-18/h18H,2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCC1CCCO1"}, {"compound_id": 3433291, "pref_name": "DIETHYL(2-FLUOROBENZAMIDO)(PHENYL)METHYLPHOSPHONATE", "inchikey": "AFBGPSWTEFOGDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21FNO4P/c1-3-23-25(22,24-4-2)18(14-10-6-5-7-11-14)20-17(21)15-12-8-9-13-16(15)19/h5-13,18H,3-4H2,1-2H3,(H,20,21)", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1ccccc1F)c2ccccc2"}, {"compound_id": 3259826, "pref_name": "AMINES, TALLOW, 8+3 EO (R=H)", "inchikey": "RLRLSALUXLTHND-UHFFFAOYSA-N", "smiles": "OCCOCCOCCNCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3251455, "pref_name": "1,1-DIMETHOXY-3-(METHYLTHIO)PROPANE", "inchikey": "BNYOSIKNPOOYIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2S/c1-7-6(8-2)4-5-9-3/h6H,4-5H2,1-3H3", "smiles": "COC(CCSC)OC"}, {"compound_id": 3432143, "pref_name": "SID14742629 ", "inchikey": "RCQVGIFNTYCBCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N6S/c17-22-15(11-6-2-1-3-7-11)20-21-16(22)23-10-14-18-12-8-4-5-9-13(12)19-14/h1-9H,10,17H2,(H,18,19)", "smiles": "Nn1c(SCc2nc3ccccc3[nH]2)nnc1c4ccccc4"}, {"compound_id": 3199486, "pref_name": "2-METHYLDODECYL METHACRYLATE", "inchikey": "DIUOAZFIHVLGKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H32O2/c1-5-6-7-8-9-10-11-12-13-16(4)14-19-17(18)15(2)3/h16H,2,5-14H2,1,3-4H3", "smiles": "O=C(OCC(C)CCCCCCCCCC)C(=C)C"}, {"compound_id": 3442392, "pref_name": "O,O-DIMETHYL(4-CHLORO-2-METHYLPHENOXYACETOXY)(FURAN-2-YL)METHYLPHOSPHONATE ", "inchikey": "MHIAGUHFKHVXBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClO7P/c1-11-9-12(17)6-7-13(11)23-10-15(18)24-16(14-5-4-8-22-14)25(19,20-2)21-3/h4-9,16H,10H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1C)c2occc2"}, {"compound_id": 3245390, "pref_name": "OCTADECANAMIDE, N-[2-[(2-CYANOETHYL)[2-[(2-CYANOETHYL)AMINO]ETHYL]AMINO]ETHYL]-", "inchikey": "AJXLSPSYZHGABA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H53N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(34)32-24-27-33(25-18-21-30)26-23-31-22-17-20-29/h31H,2-19,22-27H2,1H3,(H,32,34)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCC#N)CCC#N"}, {"compound_id": 3453596, "pref_name": "(Z)-2,6-DIETHYL-N-(OXAZOLIDIN-2-YLIDENE)ANILINE", "inchikey": "XCCYBZIZVOJGCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O/c1-3-10-6-5-7-11(4-2)12(10)15-13-14-8-9-16-13/h5-7H,3-4,8-9H2,1-2H3,(H,14,15)", "smiles": "CCc1cccc(CC)c1\\N=C/2\\NCCO2"}, {"compound_id": 3224199, "pref_name": "BIS(2,3-EPOXYPROPYL) PHTHALATE", "inchikey": "JRPRCOLKIYRSNH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h1-4,9-10H,5-8H2", "smiles": "O=C(OCC1OC1)C=2C=CC=CC2C(=O)OCC3OC3"}, {"compound_id": 2322016, "pref_name": "TEPOTINIB HYDROCHLORIDE", "inchikey": "KZVOMLRKFJUTLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N6O2.ClH.H2O/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30;;/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3;1H;1H2", "smiles": "CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1.Cl.O"}, {"compound_id": 3448299, "pref_name": "2-(2,4-DICHLORO-5-FLUOROPHENYL)-5-(3-(2,2-DICHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)-1,3,4-OXADIAZOLE", "inchikey": "VWLYOCQFDZOKKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl4FN2O/c1-15(2)7(4-11(18)19)12(15)14-22-21-13(23-14)6-3-10(20)9(17)5-8(6)16/h3-5,7,12H,1-2H3", "smiles": "CC1(C)C(C=C(Cl)Cl)C1c2oc(nn2)c3cc(F)c(Cl)cc3Cl"}, {"compound_id": 3231496, "pref_name": "5-(PHENYLMETHOXY)-1H-INDOLE-3-ETHYLAMINE MONOHYDROCHLORIDE", "inchikey": "WKPDXBXNJWWWGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18N2O/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8-9,12,18H2", "smiles": "O(C=1C=CC=2NC=C(C2C1)CCN)CC=3C=CC=CC3"}, {"compound_id": 3435349, "pref_name": "METHYL 1-((2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PIPERIDINE-2-CARBOXYLATE", "inchikey": "BARCRTBJOAKKLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31NO6/c1-29-22-11-16-10-17(15-27-9-7-6-8-21(27)26(28)33-5)19-13-24(31-3)25(32-4)14-20(19)18(16)12-23(22)30-2/h10-14,21H,6-9,15H2,1-5H3", "smiles": "COC(=O)C1CCCCN1Cc2cc3cc(OC)c(OC)cc3c4cc(OC)c(OC)cc24"}, {"compound_id": 3257513, "pref_name": "ACETIC ACID, MERCAPTO-, OCTYL ESTER", "inchikey": "MADOXCFISYCULS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2S/c1-2-3-4-5-6-7-8-12-10(11)9-13/h13H,2-9H2,1H3", "smiles": "CCCCCCCCOC(=O)CS"}, {"compound_id": 3200679, "pref_name": "2-NAPHTHALENAMINE, N-ETHYL-1-[2-[4-(2-PHENYLDIAZENYL)PHENYL]DIAZENYL]-", "inchikey": "VKWNTWQXVLKCSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N5/c1-2-25-23-17-12-18-8-6-7-11-22(18)24(23)29-28-21-15-13-20(14-16-21)27-26-19-9-4-3-5-10-19/h3-17,25H,2H2,1H3/b27-26+,29-28+", "smiles": "CCNc1ccc2ccccc2c1N=Nc1ccc(cc1)N=Nc1ccccc1"}, {"compound_id": 2319154, "pref_name": "TALAPORFIN", "inchikey": "VSEIDZLLWQQJGK-WSUYNKMOSA-N", "inchi": "InChI=1S/C38H41N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39,43H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b24-12-,25-13-,26-12-,27-14-,28-13-,29-14-,35-23-,36-23-/t18-,22-,30-/m0/s1", "smiles": "C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C"}, {"compound_id": 3224633, "pref_name": "4-ACETYL-3,3,5,5-TETRAMETHYLCYCLOHEXAN-1-ONE", "inchikey": "BFDXJNAUFLSGBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-8(13)10-11(2,3)6-9(14)7-12(10,4)5/h10H,6-7H2,1-5H3", "smiles": "CC(=O)C1C(C)(C)CC(=O)CC1(C)C"}, {"compound_id": 3444880, "pref_name": "5-(3-(4-OXO-4H-CHROMEN-2-YL)BENZYLIDENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "JWZOTSXNISXUQW-RQZCQDPDSA-N", "inchi": "InChI=1S/C19H11NO4S/c21-14-10-16(24-15-7-2-1-6-13(14)15)12-5-3-4-11(8-12)9-17-18(22)20-19(23)25-17/h1-10H,(H,20,22,23)/b17-9+", "smiles": "O=C1NC(=O)\\C(=C/c2cccc(c2)C3=CC(=O)c4ccccc4O3)\\S1"}, {"compound_id": 3213883, "pref_name": "2,2-DIMETHYLPROPANE-1,3-DIYL DINONANOATE", "inchikey": "AHSZBZTYLKTYJI-UHFFFAOYSA-N", "inchi": "InChI=1/C23H44O4/c1-5-7-9-11-13-15-17-21(24)26-19-23(3,4)20-27-22(25)18-16-14-12-10-8-6-2/h5-20H2,1-4H3", "smiles": "O=C(OCC(C)(C)COC(=O)CCCCCCCC)CCCCCCCC"}, {"compound_id": 3207510, "pref_name": "5-BROMO-1,10-PHENANTHROLINE", "inchikey": "GWKGPQCKIBRXGW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H7BrN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H", "smiles": "BrC1=CC2=CC=CN=C2C=3N=CC=CC13"}, {"compound_id": 3453940, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-2,3,4-TRICHLOROBENZOHYDRAZIDE", "inchikey": "AMGIERNTMSYGFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl3N2O2/c1-18(2,3)23(22-16(24)11-7-5-4-6-8-11)17(25)12-9-10-13(19)15(21)14(12)20/h4-10H,1-3H3,(H,22,24)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c2ccc(Cl)c(Cl)c2Cl"}, {"compound_id": 2124484, "pref_name": "LIDOCAINE", "inchikey": "NNJVILVZKWQKPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)", "smiles": "CCN(CC)CC(=O)Nc1c(C)cccc1C"}, {"compound_id": 3457476, "pref_name": "TRANS-[3-(1,3-BENZODIOXOL-5-YL)PROP-2-EN-1-YLIDENE]-3,4-DIMETHOXYANILINE", "inchikey": "HZGVFZJRXUXZAB-ZUNGZNNASA-N", "inchi": "InChI=1S/C18H17NO4/c1-20-15-8-6-14(11-17(15)21-2)19-9-3-4-13-5-7-16-18(10-13)23-12-22-16/h3-11H,12H2,1-2H3/b4-3+,19-9+", "smiles": "COc1ccc(cc1OC)\\N=C\\C=C\\c2ccc3OCOc3c2"}, {"compound_id": 3261199, "pref_name": "3,4-DIHYDRONAPHTHALEN-1(2H)-ONE OXIME", "inchikey": "YFDVQUUMKXZPLK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,12H,3,5,7H2", "smiles": "ON=C1C=2C=CC=CC2CCC1"}, {"compound_id": 3450920, "pref_name": "5-(PYRIDIN-4-YL)-1,2,4-THIADIAZOLE", "inchikey": "MLRNIXKWTAAFJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3S/c1-6-10-8(12-11-6)7-2-4-9-5-3-7/h2-5H,1H3", "smiles": "Cc1nsc(n1)c2ccncc2"}, {"compound_id": 3457646, "pref_name": "2-(4-(2-(5-(4-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YLTHIO)ETHOXY)BENZYLIDENE)MALONONITRILE", "inchikey": "SXRIVDRWVHHQAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13FN4O2S/c21-17-5-3-16(4-6-17)19-24-25-20(27-19)28-10-9-26-18-7-1-14(2-8-18)11-15(12-22)13-23/h1-8,11H,9-10H2", "smiles": "Fc1ccc(cc1)c2oc(SCCOc3ccc(C=C(C#N)C#N)cc3)nn2"}, {"compound_id": 3452272, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-1-BUTYRYL-9A,11A-DIMETHYL-3,3A,3B,4,5,8,9,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDIN-7(2H)-ONE", "inchikey": "ZIZRSVHTMRKGGZ-NGRIMYGSSA-N", "inchi": "InChI=1S/C22H33NO2/c1-4-5-19(25)18-7-6-16-15-13-23-20-12-14(24)8-10-22(20,3)17(15)9-11-21(16,18)2/h12,15-18,23H,4-11,13H2,1-3H3/t15-,16-,17-,18+,21-,22+/m0/s1", "smiles": "CCCC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3428673, "pref_name": "CARPROPAMIDE", "inchikey": "RXDMAYSSBPYBFW-RULNRJAQSA-N", "inchi": "InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1", "smiles": "CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c2ccc(Cl)cc2"}, {"compound_id": 3224723, "pref_name": "(2,3-EPOXYPROPOXY)PROPANEDIOL", "inchikey": "MBCKYSMRKLOILV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O4/c1-2-6(7,8)10-4-5-3-9-5/h5,7-8H,2-4H2,1H3", "smiles": "OC(O)(OCC1OC1)CC"}, {"compound_id": 3443413, "pref_name": "1-[(2-(4-CHLOROPHENYL)THIAZOL-4-YL)METHYL]-1H-IMIDAZOLE", "inchikey": "CVSCJPNCJQXAGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClN3S/c14-11-3-1-10(2-4-11)13-16-12(8-18-13)7-17-6-5-15-9-17/h1-6,8-9H,7H2", "smiles": "Clc1ccc(cc1)c2nc(Cn3ccnc3)cs2"}, {"compound_id": 3450422, "pref_name": "2-((2,4-DICHLOROPHENOXY)METHYL)-6,7-DIMETHOXY-3-METHYL-3H-QUINAZOLIN-4-ONE", "inchikey": "SCLKLMDEDDLOPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2N2O4/c1-22-17(9-26-14-5-4-10(19)6-12(14)20)21-13-8-16(25-3)15(24-2)7-11(13)18(22)23/h4-8H,9H2,1-3H3", "smiles": "COc1cc2N=C(COc3ccc(Cl)cc3Cl)N(C)C(=O)c2cc1OC"}, {"compound_id": 3253608, "pref_name": "METIOPRIM", "inchikey": "HRZQMMXCASMDBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O2S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC"}, {"compound_id": 3209914, "pref_name": "1,2-DIMETHYL-3-(BENZYL)-5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLIUM BROMIDE", "inchikey": "LPVDIKSAAFXYEF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H17F3N2.BrH/c1-12-21(2)15-9-8-14(17(18,19)20)10-16(15)22(12)11-13-6-4-3-5-7-13;/h3-10,12H,11H2,1-2H3;1H", "smiles": "[Br-].FC(F)(F)C1=CC=C2C(=C1)N(CC=3C=CC=CC3)C(C)[NH+]2C"}, {"compound_id": 3225899, "pref_name": "2-(2-METHYLPROPYL)QUINOLINE", "inchikey": "FAQVGPWFQGGIPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-10(2)9-12-8-7-11-5-3-4-6-13(11)14-12/h3-8,10H,9H2,1-2H3", "smiles": "CC(C)Cc1ccc2ccccc2n1"}, {"compound_id": 3211284, "pref_name": "(3-NITROPHENOXY)ACETYL CHLORIDE", "inchikey": "MQMKJILTEHLNTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO4/c9-8(11)5-14-7-3-1-2-6(4-7)10(12)13/h1-4H,5H2", "smiles": "[O-][N+](=O)c1cccc(OCC(=O)Cl)c1"}, {"compound_id": 3251654, "pref_name": "DIETHYLDIMETHYLPLUMBANE", "inchikey": "OLOAJSHVLXNSQV-UHFFFAOYSA-N", "inchi": "InChI=1/2C2H5.2CH3.Pb/c2*1-2;;;/h2*1H2,2H3;2*1H3;/rC6H16Pb/c1-5-7(3,4)6-2/h5-6H2,1-4H3", "smiles": "CC[Pb](C)(C)CC"}, {"compound_id": 3220372, "pref_name": "ETHYL 4,4,4-TRICHLORO-3-OXOBUTYRATE", "inchikey": "XGIRWPYENXRJMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7Cl3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3", "smiles": "CCOC(=O)CC(=O)C(Cl)(Cl)Cl"}, {"compound_id": 3438608, "pref_name": "8-((9-(4-ALLYL-2-METHOXYPHENOXY)NONYL)OXY)-2-METHYLQUINOLINE", "inchikey": "GPUSFHPJVDQPNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H37NO3/c1-4-13-24-17-19-26(28(22-24)31-3)32-20-10-8-6-5-7-9-11-21-33-27-15-12-14-25-18-16-23(2)30-29(25)27/h4,12,14-19,22H,1,5-11,13,20-21H2,2-3H3", "smiles": "COc1cc(CC=C)ccc1OCCCCCCCCCOc2cccc3ccc(C)nc23"}, {"compound_id": 3431077, "pref_name": "4-(6-(2-HYDROXYETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE", "inchikey": "XVYSPMSWTPFOQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N5O/c16-9-11-1-3-12(4-2-11)13-10-18-15-6-5-14(17-7-8-21)19-20(13)15/h1-6,10,21H,7-8H2,(H,17,19)", "smiles": "OCCNc1ccc2ncc(c3ccc(cc3)C#N)n2n1"}, {"compound_id": 3221964, "pref_name": "2-PENTANOL, 5-(METHYLNITROSOAMINO)-", "inchikey": "KFEFEGIRBZOFLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O2/c1-6(9)4-3-5-8(2)7-10/h6,9H,3-5H2,1-2H3", "smiles": "CC(CCCN(C)N=O)O"}, {"compound_id": 3450961, "pref_name": "1-(3-NITROPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "OAEJBIPRPARBKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O5/c1-2-16(13-24-17-10-6-9-15(11-17)20(22)23)25-18(21)19-12-14-7-4-3-5-8-14/h3-11,16H,2,12-13H2,1H3,(H,19,21)", "smiles": "CCC(COc1cccc(c1)[N+](=O)[O-])OC(=O)NCc2ccccc2"}, {"compound_id": 3196155, "pref_name": "PROPYL ISOTHIOCYANATE", "inchikey": "KKASGUHLXWAKEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3", "smiles": "CCCN=C=S"}, {"compound_id": 3460404, "pref_name": "N'-(3-NITROBENZYLIDENE)-2,4,7-TRIOXO-1,2,3,4,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDINE-5-CARBOHYDRAZIDE", "inchikey": "FJIUIQRMSPOZBN-OMCISZLKSA-N", "inchi": "InChI=1S/C15H10N6O6/c22-10-5-9(11-12(17-10)18-15(25)19-14(11)24)13(23)20-16-6-7-2-1-3-8(4-7)21(26)27/h1-6H,(H,20,23)(H3,17,18,19,22,24,25)/b16-6+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\NC(=O)C2=CC(=O)NC3=C2C(=O)NC(=O)N3)c1"}, {"compound_id": 3235111, "pref_name": "2-BUTOXYACETIC ACID", "inchikey": "AJQOASGWDCBKCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)", "smiles": "CCCCOCC(=O)O"}, {"compound_id": 3450453, "pref_name": "((2S,3R)-3-(3-AMINOPHENYL)OXIRAN-2-YL)(BIPHENYL-4-YL)METHANONE", "inchikey": "JSBSCQYSZMBUAG-NHCUHLMSSA-N", "inchi": "InChI=1S/C21H17NO2/c22-18-8-4-7-17(13-18)20-21(24-20)19(23)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13,20-21H,22H2/t20-,21-/m1/s1", "smiles": "Nc1cccc(c1)[C@H]2O[C@@H]2C(=O)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3232669, "pref_name": "2,2',4,4',6,6'-HEXANITRODIBENZYL", "inchikey": "VCAOQUOHRYQAPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N6O12/c21-15(22)7-3-11(17(25)26)9(12(4-7)18(27)28)1-2-10-13(19(29)30)5-8(16(23)24)6-14(10)20(31)32/h3-6H,1-2H2", "smiles": "[O-][N+](=O)c1cc(c(CCc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3262426, "pref_name": "ANISOLE", "inchikey": "RDOXTESZEPMUJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "COc1ccccc1"}, {"compound_id": 3221419, "pref_name": "METHANONE, (2,5-DIMETHOXY-4-NITROPHENYL)PHENYL-", "inchikey": "KDRDNGACIHSNME-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO5/c1-20-13-9-12(16(18)19)14(21-2)8-11(13)15(17)10-6-4-3-5-7-10/h3-9H,1-2H3", "smiles": "COc1cc(C(=O)c2ccccc2)c(OC)cc1[N+](=O)[O-]"}, {"compound_id": 3246720, "pref_name": "5-HEPTENAL, 2,2,6-TRIMETHYL-", "inchikey": "IHUYETNQLCGWSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)6-5-7-10(3,4)8-11/h6,8H,5,7H2,1-4H3", "smiles": "CC(=CCCC(C)(C)C=O)C"}, {"compound_id": 3427829, "pref_name": "3-(2-ETHYL-PIPERIDIN-1-YL)-N-{7-[3-(2-ETHYL-PIPERIDIN-1-YL)-PROPIONYLAMINO]-9-OXO-9H-FLUOREN-2-YL}-PROPIONAMIDE ", "inchikey": "AJLJWJGSCGGSNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H44N4O3/c1-3-25-9-5-7-17-36(25)19-15-31(38)34-23-11-13-27-28-14-12-24(22-30(28)33(40)29(27)21-23)35-32(39)16-20-37-18-8-6-10-26(37)4-2/h11-14,21-22,25-26H,3-10,15-20H2,1-2H3,(H,34,38)(H,35,39)", "smiles": "CCC1CCCCN1CCC(=O)Nc2ccc3c(c2)C(=O)c4cc(NC(=O)CCN5CCCCC5CC)ccc34"}, {"compound_id": 2124858, "pref_name": "OXYBUTYNIN", "inchikey": "XIQVNETUBQGFHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3", "smiles": "CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1"}, {"compound_id": 3195095, "pref_name": "(2E)-3-METHOXY-2-(2-(((6-(TRIFLUOROMETHYL)PYRIDIN-2-YL)OXY)METHYL)PHENYL)ACRYLIC ACID", "inchikey": "HUGINNZOWWNDGC-JLHYYAGUSA-N", "inchi": "InChI=1S/C17H14F3NO4/c1-24-10-13(16(22)23)12-6-3-2-5-11(12)9-25-15-8-4-7-14(21-15)17(18,19)20/h2-8,10H,9H2,1H3,(H,22,23)/b13-10+", "smiles": "O=C(O)C(=COC)c2ccccc2COc1cccc(n1)C(F)(F)F"}, {"compound_id": 3246149, "pref_name": "2,4-DINITROPHENETOLE", "inchikey": "YSOKMOXAGMIZFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3", "smiles": "CCOc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3441694, "pref_name": "NEOCNIDILIDE", "inchikey": "UPJFTVFLSIQQAV-KOLCDFICSA-N", "inchi": "InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1", "smiles": "CCCC[C@@H]1OC(=O)C2=CCCC[C@@H]12"}, {"compound_id": 2127351, "pref_name": "METOCLOPRAMIDE", "inchikey": "TTWJBBZEZQICBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)", "smiles": "CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC"}, {"compound_id": 3459869, "pref_name": "2-(4-BROMOBENZYLIDENE)-7-METHYL-5-(2-NITROPHENYL)-3-OXO-2,3-DIHYDRO-5HTHIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLIC ACID(4-FLUOROPHENYL)AMIDE", "inchikey": "MJYXHCSNWBVXRN-HYARGMPZSA-N", "inchi": "InChI=1S/C27H18BrFN4O4S/c1-15-23(25(34)31-19-12-10-18(29)11-13-19)24(20-4-2-3-5-21(20)33(36)37)32-26(35)22(38-27(32)30-15)14-16-6-8-17(28)9-7-16/h2-14,24H,1H3,(H,31,34)/b22-14+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccc(Br)cc3)\\C2=O)c4ccccc4[N+](=O)[O-])C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3212958, "pref_name": "4,4',4''-PHOSPHINETRIYLTRIS[N,N-DIMETHYLANILINE]", "inchikey": "GNETVOUSGGAEDK-UHFFFAOYSA-N", "inchi": "InChI=1/C24H30N3P/c1-25(2)19-7-13-22(14-8-19)28(23-15-9-20(10-16-23)26(3)4)24-17-11-21(12-18-24)27(5)6/h7-18H,1-6H3", "smiles": "C=1C=C(C=CC1N(C)C)P(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C"}, {"compound_id": 3448729, "pref_name": "N,N-DIMETHYL-1-(5-METHYL-1,2-DITHIOLAN-3-YL)METHANAMINE OXALATE", "inchikey": "NOLNUBKPEOEQQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NS2.C2H2O4/c1-6-4-7(10-9-6)5-8(2)3;3-1(4)2(5)6/h6-7H,4-5H2,1-3H3;(H,3,4)(H,5,6)", "smiles": "CC1CC(CN(C)C)SS1.OC(=O)C(=O)O"}, {"compound_id": 3260751, "pref_name": "[1,1'-BIPHENYL]-2,3,4-TRIOL", "inchikey": "XRBNDLYHPCVYGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7,13-15H", "smiles": "Oc1c(O)c(O)c(cc1)c1ccccc1"}, {"compound_id": 3250334, "pref_name": "2,3-DIHYDRO-2,2-DIMETHYL-7-BENZOFURANOL", "inchikey": "WJGPNUBJBMCRQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3", "smiles": "CC1(C)Cc2cccc(O)c2O1"}, {"compound_id": 3244449, "pref_name": "P-(BENZYLOXY)PHENETHYL ALCOHOL", "inchikey": "JCUJAHLWCDISCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O2/c16-11-10-13-6-8-15(9-7-13)17-12-14-4-2-1-3-5-14/h1-9,16H,10-12H2", "smiles": "OCCc1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3244047, "pref_name": "TRISODIUM [\u039c-[3-[[4'-[(2,8-DIHYDROXY-6-SULPHO-1-NAPHTHYL)AZO]-3,3'-DIHYDROXY[1,1'-BIPHENYL]-4-YL]AZO]-4,5-DIHYDROXYNAPHTHALENE-2,7-DISULPHONATO(7-)]]DICUPRATE(3-)", "inchikey": "DEKKYVRTAKPSQE-GXVXDJONSA-N", "inchi": "InChI=1S/C32H24N4O15S3/c37-22-5-2-14(9-21(22)34-36-31-27(54(49,50)51)11-17-8-19(53(46,47)48)13-26(41)29(17)32(31)42)15-1-4-20(24(39)10-15)33-35-30-23(38)6-3-16-7-18(52(43,44)45)12-25(40)28(16)30/h1-13,28,33-34,36-37,39,41-42H,(H,43,44,45)(H,46,47,48)(H,49,50,51)/b35-30-", "smiles": "[Na+].[Na+].[Na+].[Cu++].[Cu++].[O-]c1ccc(cc1NNc2c([O-])c3c([O-])cc(cc3cc2[S]([O-])(=O)=O)[S]([O-])(=O)=O)c4ccc(NNC5=C6C(=O)C=C(C=C6C=CC5=O)[S]([O-])(=O)=O)c([O-])c4"}, {"compound_id": 3207560, "pref_name": "4(OR 6)-METHYL-2-PROPYLHEX-2-ENAL", "inchikey": "GPTLSTSCOCBLOP-CBFJXKFUSA-N", "inchi": "InChI=1S/C10H18O/c1-4-6-10(8-11)7-9(3)5-2/h7-9H,4-6H2,1-3H3/b10-7-/t9-/m0/s1", "smiles": "CCC/C(C=O)=C/[C@@H](C)CC"}, {"compound_id": 3230686, "pref_name": "HEPTANOYL CHLORIDE", "inchikey": "UCVODTZQZHMTPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13ClO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3", "smiles": "CCCCCCC(Cl)=O"}, {"compound_id": 3430548, "pref_name": "TRANS-2-DECENAL", "inchikey": "MMFCJPPRCYDLLZ-CMDGGOBGSA-N", "inchi": "InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+", "smiles": "CCCCCCC\\C=C\\C=O"}, {"compound_id": 3260593, "pref_name": "ZIPRASIDONE SULFOXIDE", "inchikey": "XYYQWGUKBVTGJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4O2S/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)29(28)24-21/h1-4,11,13H,5-10,12H2,(H,23,27)", "smiles": "c1ccc2c(c1)c(ns2=O)N1CCN(CCc2cc3CC(=Nc3cc2Cl)O)CC1"}, {"compound_id": 3236911, "pref_name": "ARSENIC ACID TRIETHYL ESTER", "inchikey": "MGRFDZWQSJNJQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15AsO4/c1-4-9-7(8,10-5-2)11-6-3/h4-6H2,1-3H3", "smiles": "CCO[As](=O)(OCC)OCC"}, {"compound_id": 3430582, "pref_name": "3-(5-(3-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-STYRYLQUINAZOLIN-4(3H)-ONE", "inchikey": "APRGKEVQIMNTAG-BUHFOSPRSA-N", "inchi": "InChI=1S/C24H15ClN4OS/c25-18-10-6-9-17(15-18)22-27-28-24(31-22)29-21(14-13-16-7-2-1-3-8-16)26-20-12-5-4-11-19(20)23(29)30/h1-15H/b14-13+", "smiles": "Clc1cccc(c1)c2nnc(s2)N3C(=Nc4ccccc4C3=O)\\C=C\\c5ccccc5"}, {"compound_id": 3442603, "pref_name": "BENZYL CARBAMATE", "inchikey": "PUJDIJCNWFYVJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)", "smiles": "NC(=O)OCc1ccccc1"}, {"compound_id": 3195236, "pref_name": "1-MERCAPTODODECAN-2-OL", "inchikey": "GGMUJCCSBRQVTP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26OS/c1-2-3-4-5-6-7-8-9-10-12(13)11-14/h12-14H,2-11H2,1H3", "smiles": "OC(CS)CCCCCCCCCC"}, {"compound_id": 3450909, "pref_name": "4-(2'-CHLOROPHENYL)-6-PHENYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "XMVFLDOQVNPPKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2S/c17-13-9-5-4-8-12(13)15-10-14(18-16(20)19-15)11-6-2-1-3-7-11/h1-10,15H,(H2,18,19,20)", "smiles": "Clc1ccccc1C2NC(=S)NC(=C2)c3ccccc3"}, {"compound_id": 3436409, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-(PYRIDIN-4-YL)-4,6,7,8,9,10-HEXAHYDROCYCLOHEPTA[E]PYRANO[2,3-B]PYRIDINE-3-CARBOXYLATE", "inchikey": "OEVGVFJCBVDGJQ-SFHVURJKSA-N", "inchi": "InChI=1S/C22H25N3O3/c1-3-27-22(26)17-13(2)28-21-19(18(17)14-9-11-24-12-10-14)20(23)15-7-5-4-6-8-16(15)25-21/h9-12,18H,3-8H2,1-2H3,(H2,23,25)/t18-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCCc3c(N)c2[C@H]1c4ccncc4"}, {"compound_id": 3246186, "pref_name": "2-IODO-4-NITROTOLUENE", "inchikey": "BUQSRXQJUZTIEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6INO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3", "smiles": "Cc1c(I)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3196860, "pref_name": "BENZENESULFONAMIDE, 4-[[4-[BIS(2-HYDROXYETHYL)AMINO]-2-METHYLPHENYL]AZO]-3-CHLORO-N-(2-CHLOROETHYL)-", "inchikey": "IQJLIBJIBFXYCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24Cl2N4O4S/c1-14-12-15(25(8-10-26)9-11-27)2-4-18(14)23-24-19-5-3-16(13-17(19)21)30(28,29)22-7-6-20/h2-5,12-13,22,26-27H,6-11H2,1H3/b24-23+", "smiles": "Cc1c(ccc(c1)N(CCO)CCO)N=Nc1c(Cl)cc(cc1)S(=O)(=O)NCCCl"}, {"compound_id": 3203477, "pref_name": "AMINES, TALLOW, 8+2 EO (R=H)", "inchikey": "FVOQZOGXYPHTNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43NO10/c22-3-7-24-5-1-21-2-6-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-4-23/h21-23H,1-20H2", "smiles": "OCCOCCNCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3200851, "pref_name": "2-ETHOXYETHYL 4-NITROBENZOATE", "inchikey": "JVKUSNIMTZCOMW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO5/c1-2-16-7-8-17-11(13)9-3-5-10(6-4-9)12(14)15/h3-6H,2,7-8H2,1H3", "smiles": "O=C(OCCOCC)C1=CC=C(C=C1)[N+](=O)[O-]"}, {"compound_id": 3225833, "pref_name": "1,2,3,6-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "XEZBZSVTUSXISZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-2-1-3-7-11(5)18-8-4-6(14)9(15)10(16)12(8)17-7/h1-4H", "smiles": "ClC1=CC2=C(OC3=C(O2)C(Cl)=CC=C3)C(Cl)=C1Cl"}, {"compound_id": 2124217, "pref_name": "HYDROCORTISONE VALERATE", "inchikey": "FZCHYNWYXKICIO-FZNHGJLXSA-N", "inchi": "InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1", "smiles": "CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3434693, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-((2-PHENYLOXAZOL-4-YL)METHYLAMINO)ACRYLATE", "inchikey": "FLIAVDZCKXNFPV-FBMGVBCBSA-N", "inchi": "InChI=1S/C19H21N3O4S/c1-3-24-9-10-25-19(23)16(11-20)18(27-2)21-12-15-13-26-17(22-15)14-7-5-4-6-8-14/h4-8,13,21H,3,9-10,12H2,1-2H3/b18-16+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1coc(n1)c2ccccc2)\\SC)\\C#N"}, {"compound_id": 3219339, "pref_name": "1,2-DICHLORO-1,2-DIFLUOROETHANE", "inchikey": "IDSKMUOSMAUASS-UHFFFAOYSA-N", "inchi": "InChI=1/C2H2Cl2F2/c3-1(5)2(4)6/h1-2H", "smiles": "FC(Cl)C(F)Cl"}, {"compound_id": 3235388, "pref_name": "TRIS(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECYL) PHOSPHATE", "inchikey": "LWAHZPPAFSQPGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H12F51O4P/c31-7(32,10(37,38)13(43,44)16(49,50)19(55,56)22(61,62)25(67,68)28(73,74)75)1-4-83-86(82,84-5-2-8(33,34)11(39,40)14(45,46)17(51,52)20(57,58)23(63,64)26(69,70)29(76,77)78)85-6-3-9(35,36)12(41,42)15(47,48)18(53,54)21(59,60)24(65,66)27(71,72)30(79,80)81/h1-6H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3251867, "pref_name": "3,5-DINITROTOLUENE", "inchikey": "RUIFULUFLANOCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3", "smiles": "Cc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3232738, "pref_name": "4',5-DICHLORO-2-HYDROXYCHALCONE", "inchikey": "FDICQHLLNKLPEY-XVNBXDOJSA-N", "inchi": "InChI=1/C15H10Cl2O2/c16-12-4-1-10(2-5-12)14(18)7-3-11-9-13(17)6-8-15(11)19/h1-9,19H", "smiles": 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"InChI=1/C15H18N2O2S/c1-3-17(14-7-5-4-6-8-14)20(18,19)15-11-13(16)10-9-12(15)2/h4-11H,3,16H2,1-2H3", "smiles": "O=S(=O)(C1=CC(N)=CC=C1C)N(C=2C=CC=CC2)CC"}, {"compound_id": 3229259, "pref_name": "ACETAMIDE, N-[4-(HEXYLOXY)PHENYL]-", "inchikey": "XADSXVABHSQCOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-3-4-5-6-11-17-14-9-7-13(8-10-14)15-12(2)16/h7-10H,3-6,11H2,1-2H3,(H,15,16)", "smiles": "CCCCCCOc1ccc(NC(=O)C)cc1"}, {"compound_id": 3209356, "pref_name": "HEXANAL, 3-METHYL-, (+-)-", "inchikey": "ZSJUABCTGCNBPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3", "smiles": "CCCC(C)CC=O"}, {"compound_id": 3212218, "pref_name": "N6-(TERT-BUTOXYCARBONYL)-N2-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]-L-LYSINE", "inchikey": "UMRUUWFGLGNQLI-QFIPXVFZSA-N", "inchi": "InChI=1/C26H32N2O6/c1-26(2,3)34-24(31)27-15-9-8-14-22(23(29)30)28-25(32)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)", "smiles": 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3218676, "pref_name": "6-(4-METHYL-3-CYCLOHEXEN-1-YL)HEPT-4-ENAL", "inchikey": "MAFITFSDTGHHDL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-12-7-9-14(10-8-12)13(2)6-4-3-5-11-15/h4,6-7,11,13-14H,3,5,8-10H2,1-2H3", "smiles": "O=CCCC=CC(C)C1CC=C(C)CC1"}, {"compound_id": 3225637, "pref_name": "1,3,6,8-PYRENETETRASULFONIC ACID", "inchikey": "CZLSHVQVNDDHDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10O12S4/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)", "smiles": "[O-]S(=O)(=O)c1cc(c2ccc3c(cc(c4ccc1c2c34)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3203319, "pref_name": "1-(2-BROMO-3-HYDROXYPROPYL)-3,5-BIS(2,3-DIBROMOPROPYL)-1,3,5-TRIAZINANE-2,4,6-TRIONE", "inchikey": "CVSCZPRWHIQTTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16Br5N3O4/c13-1-7(15)3-18-10(22)19(4-8(16)2-14)12(24)20(11(18)23)5-9(17)6-21/h7-9,21H,1-6H2", "smiles": "OCC(Br)Cn1c(=O)n(CC(Br)CBr)c(=O)n(CC(Br)CBr)c1=O"}, {"compound_id": 3209247, "pref_name": "2-PROPANOL, 1,1'-IMINOBIS-, 4-METHYLBENZENESULFONATE (SALT)", "inchikey": "HANNKFMMBANLOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3S.C6H15NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(8)3-7-4-6(2)9/h2-5H,1H3,(H,8,9,10);5-9H,3-4H2,1-2H3", "smiles": "CC(O)CNCC(C)O.CC1=CC=C(C=C1)S(O)(=O)=O"}, {"compound_id": 3253832, "pref_name": "HEXADECYL ETHYLENEGLYCOL MONOETHER", "inchikey": "FSAMVJAGJWGWTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19/h19H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOCCO"}, {"compound_id": 3212503, "pref_name": "2-AMINO-3-METHYL-3H-IMIDAZO[4,5-F]QUINOLINE", "inchikey": "ARZWATDYIYAUTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)", "smiles": "Cn1c2c(c3c(cc2)nccc3)nc1N"}, {"compound_id": 3197378, "pref_name": "N,N'-(9,10-DIHYDRO-9,10-DIOXOANTHRACENE-1,4-DIYL)BIS(1-AMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-CARBOXAMIDE)", "inchikey": "NXJYCYCMVZPFCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H24N4O8/c45-35-27(15-13-25-31(35)39(51)21-9-3-1-7-19(21)37(25)49)43(55)47-29-17-18-30(34-33(29)41(53)23-11-5-6-12-24(23)42(34)54)48-44(56)28-16-14-26-32(36(28)46)40(52)22-10-4-2-8-20(22)38(26)50/h1-18H,45-46H2,(H,47,55)(H,48,56)", "smiles": "Nc1c(ccc2c1C(=O)c1c(cccc1)C2=O)C(=O)Nc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(=O)c2c(N)c3c(cc2)C(=O)c2c(cccc2)C3=O)cc1"}, {"compound_id": 3460267, "pref_name": "6-(3-(4-PHENYLPIPERAZIN-1-YL)PROPYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "NXACGFFPVFDPGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4/c1-2-6-18(7-3-1)24-13-11-23(12-14-24)10-4-5-17-8-9-19-20(15-17)22-16-21-19/h1-3,6-9,15-16H,4-5,10-14H2,(H,21,22)", "smiles": "C(CN1CCN(CC1)c2ccccc2)Cc3ccc4nc[nH]c4c3"}, {"compound_id": 3204327, "pref_name": "N-(2-HYDROXYETHYL)-2-PHENYLACETAMIDE", "inchikey": "QNVPXZQZKQWBJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c12-7-6-11-10(13)8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)", "smiles": "OCCNC(=O)Cc1ccccc1"}, {"compound_id": 3435609, "pref_name": "(E)-METHYL 2-(2-((3-(4-ETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "JATJFMGQBDCGAB-XTCLZLMSSA-N", "inchi": "InChI=1S/C24H27N3O4/c1-6-17-11-13-18(14-12-17)21-16(2)23(27(3)25-21)31-15-19-9-7-8-10-20(19)22(26-30-5)24(28)29-4/h7-14H,6,15H2,1-5H3/b26-22+", "smiles": "CCc1ccc(cc1)c2nn(C)c(OCc3ccccc3\\C(=N/OC)\\C(=O)OC)c2C"}, {"compound_id": 3246664, "pref_name": "6-METHOXY-2,6-DIMETHYLHEPTAN-1-AL", "inchikey": "QMXBURPYNWBMJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-9(8-11)6-5-7-10(2,3)12-4/h8-9H,5-7H2,1-4H3", "smiles": "COC(C)(C)CCCC(C)C=O"}, {"compound_id": 3237609, "pref_name": "9-ICOSYL-9-PHOSPHABICYCLO[3.3.1]NONANE", "inchikey": "QBUBJAXSVUKLBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C28H55P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-29-27-22-20-23-28(29)25-21-24-27/h27-28H,2-26H2,1H3", "smiles": "P1(CCCCCCCCCCCCCCCCCCCC)C2CCCC1CCC2"}, {"compound_id": 3226407, "pref_name": "DIOLEYL MALEATE", "inchikey": "KRFDIKFDEHAOAL-GSYQBMALSA-N", "inchi": "InChI=1/C40H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36H,3-16,21-34,37-38H2,1-2H3", "smiles": "O=C(OCCCCCCCCC=CCCCCCCCC)C=CC(=O)OCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3225777, "pref_name": "NAMOXYRATE", "inchikey": "AFBOOLAXBCHCNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O2/c1-13(17(18)19)7-8-14-9-11-16(12-10-14)15-5-3-2-4-6-15/h2-6,9-13H,7-8H2,1H3,(H,18,19)", "smiles": "CC(CCc1ccc(cc1)c2ccccc2)C(O)=O.CN(C)CCO"}, {"compound_id": 3243892, "pref_name": "1,1'-[ISOPROPYLIDENEBIS(P-PHENYLENEOXY)]BIS[3-MERCAPTOPROPAN-2-OL]", "inchikey": "OLPTYESEXWLOCS-UHFFFAOYSA-N", "inchi": "InChI=1/C21H28O4S2/c1-21(2,15-3-7-19(8-4-15)24-11-17(22)13-26)16-5-9-20(10-6-16)25-12-18(23)14-27/h3-10,17-18,22-23,26-27H,11-14H2,1-2H3", "smiles": "OC(CS)COC1=CC=C(C=C1)C(C2=CC=C(OCC(O)CS)C=C2)(C)C"}, {"compound_id": 3216706, "pref_name": "DENBUFYLLINE", "inchikey": "HJPRDDKCXVCFOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3", "smiles": "CCCCN1C(=O)N(CCCC)c2ncn(CC(C)=O)c2C1=O"}, {"compound_id": 2318999, "pref_name": "MIRANSERTIB", "inchikey": "HNFMVVHMKGFCMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)", "smiles": "Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1"}, {"compound_id": 3241942, "pref_name": "LINEAR POLYDIMETHYLSILOXANE N=10", "inchikey": "CJRWALLMSORFIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H78O11Si12/c1-38(2,3)27-40(7,8)29-42(11,12)31-44(15,16)33-46(19,20)35-48(23,24)37-49(25,26)36-47(21,22)34-45(17,18)32-43(13,14)30-41(9,10)28-39(4,5)6/h1-26H3", "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C"}, {"compound_id": 3237767, "pref_name": "DIETHYL TERT-BUTYLPHOSPHONATE", "inchikey": "XZNUCIHUJKMHQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O3P/c1-6-10-12(9,11-7-2)8(3,4)5/h6-7H2,1-5H3", "smiles": "CCOP(=O)(OCC)C(C)(C)C"}, {"compound_id": 3242628, "pref_name": "2-[[4-[(2-CYANO-3-NITROPHENYL)AZO]PHENYL](2-CYANOETHYL)AMINO]ETHYL BENZOATE", "inchikey": "WNSXIADERNCBPB-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20N6O4/c26-14-5-15-30(16-17-35-25(32)19-6-2-1-3-7-19)21-12-10-20(11-13-21)28-29-23-8-4-9-24(31(33)34)22(23)18-27/h1-4,6-13H,5,15-17H2", "smiles": "N#CC=1C(N=NC2=CC=C(C=C2)N(CCC#N)CCOC(=O)C=3C=CC=CC3)=CC=CC1[N+](=O)[O-]"}, {"compound_id": 3254538, "pref_name": "(ACRYLOYLAMINO)TETRADECANE-1-SULPHONIC ACID", "inchikey": "FPDCECCVQQURBP-UHFFFAOYSA-N", "inchi": "InChI=1/C17H33NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-17(23(20,21)22)18-16(19)4-2/h4,17H,2-3,5-15H2,1H3,(H,18,19)(H,20,21,22)", "smiles": "O=C(C=C)NC(CCCCCCCCCCCCC)S(=O)(=O)O"}, {"compound_id": 3252731, "pref_name": "9-OCTADECENOIC ACID (9Z)-, OCTADECYL ESTER", "inchikey": "WRPMUZXHQKAAIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-35H2,1-2H3/b20-18+", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC"}, {"compound_id": 3214651, "pref_name": "2,6-DI(CYCLOHEXYLIDENE)CYCLOHEXAN-1-ONE", "inchikey": "UXLWGCCTUFJXDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h1-13H2", "smiles": "O=C1C(=C2CCCCC2)CCCC1=C1CCCCC1"}, {"compound_id": 3257737, "pref_name": "2-(~15~N)AMINO-9-[(2XI)-BETA-D-THREO-PENTOFURANOSYL](2-~13~C,1-~15~N)-3,9-DIHYDRO-6H-PURIN-6-ONE", "inchikey": "AXACNUNNZGPVPF-YLZKFVMUSA-N", "inchi": "InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,19)/t3-,5+,6?,9-/m1/s1/i10+1,11+1,14+1", "smiles": "[15NH2][13C]1=[15N]C(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@H](O)C1O"}, {"compound_id": 3213210, "pref_name": "4-(DIMETHYLAMINO)-2-PHENYLBUTYRONITRILE", "inchikey": "SKQMIWWQYUSWFP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2/c1-14(2)9-8-12(10-13)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3", "smiles": "N#CC(C=1C=CC=CC1)CCN(C)C"}, {"compound_id": 3231098, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXATETRATETRACONTANE-1,44-DIOL (PEG-15)", "inchikey": "OWTQQPNDSWCHOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O16/c31-1-3-33-5-7-35-9-11-37-13-15-39-17-19-41-21-23-43-25-27-45-29-30-46-28-26-44-24-22-42-20-18-40-16-14-38-12-10-36-8-6-34-4-2-32/h31-32H,1-30H2", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3458828, "pref_name": "(E)-N'-(2,4-DICHLOROBENZYLIDENE)-2-HYDROXY-4-METHYLBENZOHYDRAZIDE", "inchikey": "IDJDSWKIFMPJBM-QGMBQPNBSA-N", "inchi": "InChI=1S/C15H12Cl2N2O2/c1-9-2-5-12(14(20)6-9)15(21)19-18-8-10-3-4-11(16)7-13(10)17/h2-8,20H,1H3,(H,19,21)/b18-8+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2ccc(Cl)cc2Cl)c(O)c1"}, {"compound_id": 3451119, "pref_name": "(E)-5-METHOXY-2-(3,4,5-TRIMETHOXYSTYRYL)-4HCHROMEN-4-ONE", "inchikey": "GQITUKOTYQYVAH-CMDGGOBGSA-N", "inchi": "InChI=1S/C21H20O6/c1-23-16-6-5-7-17-20(16)15(22)12-14(27-17)9-8-13-10-18(24-2)21(26-4)19(11-13)25-3/h5-12H,1-4H3/b9-8+", "smiles": "COc1cccc2OC(=CC(=O)c12)\\C=C\\c3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 2128635, "pref_name": "VARLITINIB", "inchikey": "UWXSAYUXVSFDBQ-CYBMUJFWSA-N", "inchi": "InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1", "smiles": "C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1"}, {"compound_id": 3231213, "pref_name": "3-COUMARIC ACID", "inchikey": "KKSDGJDHHZEWEP-SNAWJCMRSA-N", "inchi": "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+", "smiles": "OC(=O)C=CC1=CC(O)=CC=C1"}, {"compound_id": 3431405, "pref_name": "3-(4-(3-(4-CHLOROPHENYL)UREIDO)PHENYL)-N-HYDROXYACRYLAMIDE", "inchikey": "BPQUKDOJAFTDQI-XCVCLJGOSA-N", "inchi": "InChI=1S/C16H14ClN3O3/c17-12-4-8-14(9-5-12)19-16(22)18-13-6-1-11(2-7-13)3-10-15(21)20-23/h1-10,23H,(H,20,21)(H2,18,19,22)/b10-3+", "smiles": "ONC(=O)\\C=C\\c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1"}, {"compound_id": 3433501, "pref_name": "(E)-DIBUTYL(3-AMINO-2-CYANO-1-(METHYLTHIO)-3-OXOPROP-1-ENYLAMINO)(PHENYL)METHYLPHOSPHONATE", "inchikey": "CTITUDILXYNHNP-LVZFUZTISA-N", "inchi": "InChI=1S/C20H30N3O4PS/c1-4-6-13-26-28(25,27-14-7-5-2)19(16-11-9-8-10-12-16)23-20(29-3)17(15-21)18(22)24/h8-12,19,23H,4-7,13-14H2,1-3H3,(H2,22,24)/b20-17+", "smiles": "CCCCOP(=O)(OCCCC)C(N\\C(=C(\\C#N)/C(=O)N)\\SC)c1ccccc1"}, {"compound_id": 3251988, "pref_name": "(-)-TINCTORINE", "inchikey": "VUJISNFQYSHCGH-YNEHKIRRSA-N", "smiles": "CN1C[C@@H]2C[C@@H]([C@H]1CC=C)CN3C2=CC=CC3=O"}, {"compound_id": 3445166, "pref_name": "N'-(3-(2,6-DIMETHYLPHENYL)-4-P-TOLYLTHIAZOL-2(3H)-YLIDENE)-4-HYDROXYBENZOHYDRAZIDE", "inchikey": "GIZMVNHNLWZEGP-RFBIWTDZSA-N", "inchi": "InChI=1S/C25H23N3O2S/c1-16-7-9-19(10-8-16)22-15-31-25(28(22)23-17(2)5-4-6-18(23)3)27-26-24(30)20-11-13-21(29)14-12-20/h4-15,29H,1-3H3,(H,26,30)/b27-25-", "smiles": "Cc1ccc(cc1)C2=CS\\C(=N/NC(=O)c3ccc(O)cc3)\\N2c4c(C)cccc4C"}, {"compound_id": 3232392, "pref_name": "4-CYANO-4-(THIOBENZOYLTHIO)PENTANOIC ACID", "inchikey": "YNKQCPNHMVAWHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)", "smiles": "CC(CCC(=O)O)(C#N)SC(=S)C1=CC=CC=C1"}, {"compound_id": 3227224, "pref_name": "6-METHYLFLAVONE", "inchikey": "NOQJBXPAMJLUSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3", "smiles": "CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3"}, {"compound_id": 3252921, "pref_name": "N,N-DIETHYL-M-TOLUIDINE", "inchikey": "CIPVVROJHKLHJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3", "smiles": "CCN(CC)c1cc(C)ccc1"}, {"compound_id": 3252897, "pref_name": "C.I. REACTIVE BLUE 49", "inchikey": "ZUCXUTRTSQLRCV-UHFFFAOYSA-K", "inchi": "InChI=1S/C32H26ClN7O11S3/c1-13-25(36-20-12-21(53(46,47)48)24(34)23-22(20)27(41)18-9-4-5-10-19(18)28(23)42)14(2)29(54(49,50)51)15(3)26(13)37-32-39-30(33)38-31(40-32)35-16-7-6-8-17(11-16)52(43,44)45/h4-12,36H,34H2,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,35,37,38,39,40)", "smiles": "[Na+].[Na+].[Na+].Cc1c(Nc2c3C(=O)c4ccccc4C(=O)c3c(N)c(c2)S(=O)(=O)O)c(C)c(c(C)c1Nc1nc(Nc2cc(ccc2)S(=O)(=O)O)nc(Cl)n1)S(=O)(=O)O"}, {"compound_id": 3218735, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENEMETHYL FORMATE.", "inchikey": "JJOPSNLHZOGEIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c13-7-14-6-10-3-4-11-8-1-2-9(5-8)12(10)11/h7-12H,1-6H2", "smiles": "O=COCC1CCC2C3CCC(C3)C12"}, {"compound_id": 3255285, "pref_name": "(4A,4A\u00df,8A\u00df)-OCTAHYDRO-4,8A-DIMETHYL-4A(2H)-NAPHTHOL", "inchikey": "JLPUXFOGCDVKGO-QJPTWQEYSA-N", "inchi": "InChI=1/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3", "smiles": "C[C@H]1CCC[C@@]2(C)CCCC[C@@]12O"}, {"compound_id": 3228281, "pref_name": "GAMMA-TRIMETHYLAMINOBUTYRALDEHYDE", "inchikey": "OITBLCDWXSXNCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1", "smiles": "C[N+](C)(C)CCCC=O"}, {"compound_id": 3201226, "pref_name": "3,7,12,24-TETRAHYDROXYCHOLESTANOIC ACID", "inchikey": "FAYYTQMQTAKHRM-QDVPYJSNSA-N", "inchi": "InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,26+,27-/m1/s1", "smiles": "C[C@H](CCC(O)C(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3436160, "pref_name": "N-((2-(4-CHLOROPHENYL)-4-OXO-4H-CHROMEN-7-YL)METHYL)-N,N-DIETHYLETHAN-AMIIUM", "inchikey": "JGCRVIGORQJMKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClNO2/c1-4-24(5-2,6-3)15-16-7-12-19-20(25)14-21(26-22(19)13-16)17-8-10-18(23)11-9-17/h7-14H,4-6,15H2,1-3H3/q+1", "smiles": "CC[N+](CC)(CC)Cc1ccc2C(=O)C=C(Oc2c1)c3ccc(Cl)cc3"}, {"compound_id": 3446921, "pref_name": "N-(2,4-DIFLUOROPHENYL)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "IXKVUFGIDWGVEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F5N3O2/c1-27-9-14(17(28)25-16-6-5-13(20)8-15(16)21)18(26-27)29-10-11-3-2-4-12(7-11)19(22,23)24/h2-9H,10H2,1H3,(H,25,28)", "smiles": "Cn1cc(C(=O)Nc2ccc(F)cc2F)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3255199, "pref_name": "1,4-BIS(1,2-DIBROMOETHYL)BENZENE", "inchikey": "KDBQQANTDCVPDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10Br4/c11-5-9(13)7-1-2-8(4-3-7)10(14)6-12/h1-4,9-10H,5-6H2", "smiles": "BrCC(Br)C1=CC=C(C=C1)C(Br)CBr"}, {"compound_id": 3199323, "pref_name": "AMETANTRONE", "inchikey": "FFGSXKJJVBXWCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2", "smiles": "CC([O-])=O.CC([O-])=O.OCC[NH2+]CCNc1ccc(NCC[NH2+]CCO)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 2324206, "pref_name": "DICYCLOMINE", "inchikey": "CURUTKGFNZGFSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3", "smiles": "CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1"}, {"compound_id": 3209760, "pref_name": "(-)-ARICINE", "inchikey": "KXEMQEGRZWUKJS-RURTYGRKSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20-/m0/s1", "smiles": "COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCC4=C(NC5=C4C=CC(OC)=C5)[C@@H]3C[C@H]12"}, {"compound_id": 3196573, "pref_name": "P,P'-METHOXYCHLOR OLEFIN", "inchikey": "YCRYSVKEWAWTGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2O2/c1-19-13-7-3-11(4-8-13)15(16(17)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(OC)cc1"}, {"compound_id": 3198648, "pref_name": "CHLORO(DIPHENYL)METHANE", "inchikey": "ZDVDCDLBOLSVGM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11Cl/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H", "smiles": "ClC(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3456129, "pref_name": "(E)-3-(4-(DIMETHYLAMINO)PHENYL)-1-(PYRAZIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "UWJRZINWBGZFLR-VMPITWQZSA-N", "inchi": "InChI=1S/C15H15N3O/c1-18(2)13-6-3-12(4-7-13)5-8-15(19)14-11-16-9-10-17-14/h3-11H,1-2H3/b8-5+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2cnccn2)cc1"}, {"compound_id": 3243681, "pref_name": "[1,3(OR 1,4)-PHENYLENEBIS(1-METHYLETHYLIDENE)]BIS[TERT-BUTYL] PEROXIDE", "inchikey": "GWQOYRSARAWVTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O4/c1-17(2,3)21-23-19(7,8)15-11-13-16(14-12-15)20(9,10)24-22-18(4,5)6/h11-14H,1-10H3", "smiles": "CC(C)(C)OOC(C)(C)c1ccc(cc1)C(C)(C)OOC(C)(C)C"}, {"compound_id": 3215698, "pref_name": "SODIUM [1-[(2-HYDROXY-4-NITROPHENYL)AZO]-2-NAPHTHOLATO(2-)][1-[(2-HYDROXY-5-NITROPHENYL)AZO]-2-NAPHTHOLATO(2-)]CHROMATE(1-)", "inchikey": "MRNWMCMUBTXAIQ-UHFFFAOYSA-J", "inchi": "InChI=1/2C16H11N3O4.Cr.Na/c2*20-14-8-6-11(19(22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)21;;/h2*1-9,20-21H;;/q;;+3;+1/p-4/rC32H19CrN6O8.Na/c40-27-13-11-21(38(41)42)17-25(27)34-36-31-23-7-3-1-5-19(23)9-14-29(31)46-33-45-28-16-12-22(39(43)44)18-26(28)35-37-32-24-8-4-2-6-20(24)10-15-30(32)47-33;/h1-18,40H;/q;+1/p-1", "smiles": "[Na]Oc1ccc(cc1N=Nc2c(O[Cr]3Oc4ccc(cc4N=Nc5c(O3)ccc6ccccc56)N(=O)=O)ccc7ccccc27)N(=O)=O"}, {"compound_id": 3253206, "pref_name": "ZINC BIS(DIPENTYLDITHIOCARBAMATE)", "inchikey": "JGSUMMPGKPITGK-UHFFFAOYSA-L", "inchi": "InChI=1/2C11H23NS2.Zn/c2*1-3-5-7-9-12(11(13)14)10-8-6-4-2;/h2*3-10H2,1-2H3,(H,13,14);/q;;+2/p-2", "smiles": "[Zn+2].S=C([S-])N(CCCCC)CCCCC.S=C([S-])N(CCCCC)CCCCC"}, {"compound_id": 3196258, "pref_name": "DICLOMETIDE", "inchikey": "KJBUBVMOTCYBPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20Cl2N2O2/c1-4-18(5-2)7-6-17-14(19)11-8-10(15)9-12(16)13(11)20-3/h8-9H,4-7H2,1-3H3,(H,17,19)", "smiles": "CCN(CC)CCNC(=O)c1cc(Cl)cc(Cl)c1OC"}, {"compound_id": 3443435, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-2-PHENYLETHANOL", "inchikey": "GUBATVXKUROIST-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O/c18-14(10-11-6-2-1-3-7-11)15-16-12-8-4-5-9-13(12)17-15/h1-9,14,18H,10H2,(H,16,17)", "smiles": "OC(Cc1ccccc1)c2nc3ccccc3[nH]2"}, {"compound_id": 3255440, "pref_name": "(4R-TRANS)-2,2-DIMETHYL-1,3-DIOXOLANE-4,5-DIMETHYL BIS(TOLUENE-P-SULPHONATE)", "inchikey": "KPFDKWNWYAXRNJ-WOJBJXKFSA-N", "inchi": "InChI=1S/C21H26O8S2/c1-15-5-9-17(10-6-15)30(22,23)26-13-19-20(29-21(3,4)28-19)14-27-31(24,25)18-11-7-16(2)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m1/s1", "smiles": "Cc1ccc(cc1)S(=O)(=O)OCC1OC(C)(C)OC1COS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3429869, "pref_name": "(R)-1-(5,8-DIHYDROXY-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)-4-METHYLPENT-3-ENYL 3-METHYLBUTANOATE", "inchikey": "UTOUNDHZJFIVPK-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H24O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,10,12,17,22-23H,8-9H2,1-4H3/t17-/m1/s1", "smiles": "CC(C)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O"}, {"compound_id": 3210851, "pref_name": "4-CHLORO-6-NITRO-OCRESYL PROPANOATE", "inchikey": "NYTNOFYCTVSXMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNO4/c1-3-9(13)16-10-6(2)4-7(11)5-8(10)12(14)15/h4-5H,3H2,1-2H3", "smiles": "CCC(=O)Oc1c(cc(Cl)cc1C)[N+](=O)[O-]"}, {"compound_id": 3459160, "pref_name": "PHENYL BENZO[D]THIAZOL-2-YLCARBAMATE", "inchikey": "JRLUQGSODQQBFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O2S/c17-14(18-10-6-2-1-3-7-10)16-13-15-11-8-4-5-9-12(11)19-13/h1-9H,(H,15,16,17)", "smiles": "O=C(Nc1nc2ccccc2s1)Oc3ccccc3"}, {"compound_id": 3444096, "pref_name": "N-(3,4-DICHLOROPHENYL)-4-(3-METHOXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "JBWUQPZVHSZQCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17Cl2N3O2S/c1-10-16(18(25)23-12-6-7-14(20)15(21)9-12)17(24-19(27)22-10)11-4-3-5-13(8-11)26-2/h3-9,17H,1-2H3,(H,23,25)(H2,22,24,27)", "smiles": "COc1cccc(c1)C2NC(=S)NC(=C2C(=O)Nc3ccc(Cl)c(Cl)c3)C"}, {"compound_id": 3205920, "pref_name": "TRICOSACTIDE", "inchikey": "OGFPDRDMMGEFOE-VELINFEKSA-N", "inchi": "InChI=1S/C131H204N40O29S/c1-72(2)105(124(196)150-68-102(176)152-85(30-13-17-50-132)111(183)154-86(31-14-18-51-133)112(184)155-88(34-21-54-145-129(138)139)113(185)160-93(36-23-56-147-131(142)143)128(200)171-58-25-38-101(171)123(195)169-107(74(5)6)125(197)159-87(32-15-19-52-134)117(189)167-106(73(3)4)126(198)161-94(108(137)180)60-76-39-43-80(174)44-40-76)168-122(194)100-37-24-57-170(100)127(199)92(33-16-20-53-135)153-103(177)67-149-110(182)97(63-78-65-148-84-29-12-11-28-82(78)84)164-114(186)89(35-22-55-146-130(140)141)156-118(190)96(61-75-26-9-8-10-27-75)163-120(192)98(64-79-66-144-71-151-79)165-115(187)90(47-48-104(178)179)157-116(188)91(49-59-201-7)158-121(193)99(70-173)166-119(191)95(162-109(181)83(136)69-172)62-77-41-45-81(175)46-42-77/h8-12,26-29,39-46,65-66,71-74,83,85-101,105-107,148,172-175H,13-25,30-38,47-64,67-70,132-136H2,1-7H3,(H2,137,180)(H,144,151)(H,149,182)(H,150,196)(H,152,176)(H,153,177)(H,154,183)(H,155,184)(H,156,190)(H,157,188)(H,158,193)(H,159,197)(H,160,185)(H,161,198)(H,162,181)(H,163,192)(H,164,186)(H,165,187)(H,166,191)(H,167,189)(H,168,194)(H,169,195)(H,178,179)(H4,138,139,145)(H4,140,141,146)(H4,142,143,147)/t83-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,105-,106-,107-/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N7CCC[C@H]7C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc8ccc(O)cc8)C(N)=O"}, {"compound_id": 3249688, "pref_name": "DODECANEDIOIC ACID, DIMETHYL ESTER", "inchikey": "IZMOTZDBVPMOFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h3-12H2,1-2H3", "smiles": "COC(=O)CCCCCCCCCCC(=O)OC"}, {"compound_id": 3445517, "pref_name": "1-ACETYL-5-CHLORO-3-HYDROXY-2-OXO-3-TRIFLUOROMETHYLINDOLE", "inchikey": "KSRNRSAZRAAZNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClF3NO3/c1-5(17)16-8-3-2-6(12)4-7(8)10(19,9(16)18)11(13,14)15/h2-4,19H,1H3", "smiles": "CC(=O)N1C(=O)C(O)(c2cc(Cl)ccc12)C(F)(F)F"}, {"compound_id": 3199998, "pref_name": "PERFLUOROPERHYDROFLUORENE", "inchikey": "PDFYOLXVKFUEPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13F22/c14-1-2(15)4(17,9(26,27)13(34,35)11(30,31)7(2,22)23)5(18,19)3(1,16)8(24,25)12(32,33)10(28,29)6(1,20)21", "smiles": "FC1(F)C2(F)C(F)(C3(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C(F)(F)C(F)(F)C(F)(F)C2(F)F"}, {"compound_id": 3226067, "pref_name": "5-BUTYL-3,3-DICHLORODIHYDROFURAN-2(3H)-ONE", "inchikey": "JAPULIJSISIKSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12Cl2O2/c1-2-3-4-6-5-8(9,10)7(11)12-6/h6H,2-5H2,1H3", "smiles": "O=C1OC(CCCC)CC1(Cl)Cl"}, {"compound_id": 3248676, "pref_name": "1,3,6-TRIBROMOPYRENE", "inchikey": "XVBALZHPIPCRKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H7Br3/c17-12-6-2-8-1-3-10-13(18)7-14(19)11-5-4-9(12)15(8)16(10)11/h1-7H", "smiles": "Brc1ccc2ccc3c(Br)cc(Br)c4ccc1c2c34"}, {"compound_id": 3458649, "pref_name": "PROPYL PENTADECANOATE", "inchikey": "DCBIIHXLNZHPSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18(19)20-17-4-2/h3-17H2,1-2H3", "smiles": "CCCCCCCCCCCCCCC(=O)OCCC"}, {"compound_id": 3218791, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[1-METHYL-4-(8-OXO-6-THIATRICYCLO[8.4.0.03,7]TETRADECA-1(14),3(7),4,10,12-PENTAEN-2-YLIDENE)PIPERIDIN-1-IUM-1-YL]OXANE-2-CARBOXYLIC ACID", "inchikey": "WLTPAELNPGRIGG-ZHTAWDLNSA-O", "inchi": "InChI=1S/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/p+1/b18-13-/t19-,20-,21+,22-,24?,26?/m0/s1", "smiles": "C[N+]1(CC/C(=C/2c3ccccc3CC(=O)c3c2ccs3)/CC1)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3441592, "pref_name": "(E)-13-(BENZYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "VASFWECVSJIYNP-BSYVCWPDSA-N", "inchi": "InChI=1S/C21H32N2O2/c24-21-15-11-6-4-2-1-3-5-10-14-20(16-17-22-21)23-25-18-19-12-8-7-9-13-19/h7-9,12-13H,1-6,10-11,14-18H2,(H,22,24)/b23-20+", 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"DDCBPJKVWMBNCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O3/c1-3-18-13-10-12(16-5-7-17-8-6-16)14(19-4-2)9-11(13)15/h9-10H,3-8,15H2,1-2H3", "smiles": "CCOc1cc(N)c(OCC)cc1N1CCOCC1"}, {"compound_id": 3262167, "pref_name": "ETHANOL, 2-[ETHYL(3-METHYL-4-NITROSOPHENYL)AMINO]-", "inchikey": "GORXOMQYBYURLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O2/c1-3-13(6-7-14)10-4-5-11(12-15)9(2)8-10/h4-5,8,14H,3,6-7H2,1-2H3", "smiles": "CCN(CCO)c1cc(C)c(cc1)N=O"}, {"compound_id": 3210556, "pref_name": "(Z)-(HEX-3-ENYLOXY)TOLUENE", "inchikey": "ALLVTPULWRZUHD-PLNGDYQASA-N", "inchi": "InChI=1/C13H18O/c1-3-4-5-8-11-14-13-10-7-6-9-12(13)2/h4-7,9-10H,3,8,11H2,1-2H3", "smiles": "O(C=1C=CC=CC1C)CCC=CCC"}, {"compound_id": 3451551, "pref_name": "3-(3,4-DIHYDROXYPHENYL)-3-(4-ISOPROPYLPHENYL)PHTHALIDE", "inchikey": "PIZIIMOLJBZNSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20O4/c1-14(2)15-7-9-16(10-8-15)23(17-11-12-20(24)21(25)13-17)19-6-4-3-5-18(19)22(26)27-23/h3-14,24-25H,1-2H3", "smiles": "CC(C)c1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)c(O)c4"}, {"compound_id": 3230458, "pref_name": "SB236057A", "inchikey": "WXAKEEQOWUHGCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3", "smiles": "CCN1CCC2(CC1)COC3=CC4=C(C=C23)N(CC4)C(=O)C5=CC=C(C=C5)C6=C(C=C(C=C6)C7=NN=C(O7)C)C"}, {"compound_id": 2320665, "pref_name": "OMIDENEPAG ISOPROPYL", "inchikey": "VIQCWEGEHRBLAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)", "smiles": "CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1"}, {"compound_id": 3205828, "pref_name": "7-CHLORO-7-METHYL-3-METHYLENEOCT-1-ENE", "inchikey": "NITSLSVRNZVJHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17Cl/c1-5-9(2)7-6-8-10(3,4)11/h5H,1-2,6-8H2,3-4H3", "smiles": "CC(C)(Cl)CCCC(=C)C=C"}, {"compound_id": 3212205, "pref_name": "TYROSINAMIDE", "inchikey": "PQFMNVGMJJMLAE-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1", "smiles": "NC(=O)[C@@H](N)Cc1ccc(O)cc1"}, {"compound_id": 3222132, "pref_name": "N-BENZOYLANTHRANILIC ACID", "inchikey": "WXVLIIDDWFGYCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1c(NC(=O)c2ccccc2)cccc1"}, {"compound_id": 3232695, "pref_name": "2-BUTOXY-2-OXOETHYL HYDROXYACETATE", "inchikey": "UULVLXVIYGPTBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O5/c1-2-3-4-12-8(11)6-13-7(10)5-9/h9H,2-6H2,1H3", "smiles": "CCCCOC(=O)COC(=O)CO"}, {"compound_id": 3460284, "pref_name": "5-(2-(4-(3-METHOXYPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE", "inchikey": "WUEHCYPOVQCXIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4O2S/c1-25-16-4-2-3-15(13-16)24-9-7-23(8-10-24)11-12-26-17-5-6-18-19(14-17)22-20(27)21-18/h2-6,13-14H,7-12H2,1H3,(H2,21,22,27)", "smiles": "COc1cccc(c1)N2CCN(CCOc3ccc4NC(=S)Nc4c3)CC2"}, {"compound_id": 3455350, "pref_name": "2-CHLORO-N-(1-(4-CYANOPHENYL)VINYL)-N-(2,6-DIMETHYLPHENYL)ACETAMIDE", "inchikey": "DBSHEYNJOPIVFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O/c1-13-5-4-6-14(2)19(13)22(18(23)11-20)15(3)17-9-7-16(12-21)8-10-17/h4-10H,3,11H2,1-2H3", "smiles": "Cc1cccc(C)c1N(C(=O)CCl)C(=C)c2ccc(cc2)C#N"}, {"compound_id": 3431693, "pref_name": "(4-(6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZIN-3-YL)PHENYL)METHANOL", "inchikey": "QSYMUIKQHRJXLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N5O/c22-10-11-1-3-12(4-2-11)15-7-18-16-8-17-14(9-21(15)16)13-5-19-20-6-13/h1-9,22H,10H2,(H,19,20)", "smiles": "OCc1ccc(cc1)c2cnc3cnc(cn23)c4cn[nH]c4"}, {"compound_id": 3213649, "pref_name": "3,7-DIMETHYLOCTANE-1,7-DIOL", "inchikey": "FPCCDPXRNNVUOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3", "smiles": "CC(CCO)CCCC(C)(C)O"}, {"compound_id": 3242596, "pref_name": "2-(3-PENTENYL)PYRIDINE", "inchikey": "SKHYVKHUYKQNJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N/c1-2-3-4-7-10-8-5-6-9-11-10/h2-3,5-6,8-9H,4,7H2,1H3/b3-2+", "smiles": "C/C=C/CCc1ccccn1"}, {"compound_id": 3202131, "pref_name": "3,5-DICHLORO-4-HYDROXYPHENYL THIOCYANATE", "inchikey": "WOXNPCZHWXVOKK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3Cl2NOS/c8-5-1-4(12-3-10)2-6(9)7(5)11/h1-2,11H", "smiles": "N#CSC1=CC(Cl)=C(O)C(Cl)=C1"}, {"compound_id": 3193683, "pref_name": "1,1,2,3,3,5-HEXAMETHYLINDAN", "inchikey": "PMJHCUHTUTVMDB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22/c1-10-7-8-12-13(9-10)15(5,6)11(2)14(12,3)4/h7-9,11H,1-6H3", "smiles": "C=1C=C2C(=CC1C)C(C)(C)C(C)C2(C)C"}, {"compound_id": 2123906, "pref_name": "ESZOPICLONE", "inchikey": "GBBSUAFBMRNDJC-INIZCTEOSA-N", "inchi": "InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1", "smiles": "CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1"}, {"compound_id": 3444576, "pref_name": "(S)-2-AMINO-5-(2-IODOACETAMIDO)PENTANOIC ACID", "inchikey": "ZDWGLSKCVZNFLT-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H13IN2O3/c8-4-6(11)10-3-1-2-5(9)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m0/s1", "smiles": "N[C@@H](CCCNC(=O)CI)C(=O)O"}, {"compound_id": 3211496, "pref_name": "DRAZIDOX", "inchikey": "HWICBTWCOPRBLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N4O3/c1-6-9(10(15)12-11)14(17)8-5-3-2-4-7(8)13(6)16/h2-5,11,16-17H,1H3", "smiles": "CC1=C(N(O)c2ccccc2N1O)C(=O)N=N"}, {"compound_id": 2320286, "pref_name": "FOSLINANIB", "inchikey": "ZDWFMAHQGDEALT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FNO6P/c1-23-14-6-5-11-15(16(14)24-25(20,21)22)13(19)8-12(18-11)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,18,19)(H2,20,21,22)", "smiles": 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"1-(2-(6-METHOXYBENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "IMVVUAXFJZDBIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O2S/c1-14-13-24(20(25)19(14)15-8-6-5-7-9-15)22(2,3)21-23-17-11-10-16(26-4)12-18(17)27-21/h5-12H,13H2,1-4H3", "smiles": "COc1ccc2nc(sc2c1)C(C)(C)N3CC(=C(C3=O)c4ccccc4)C"}, {"compound_id": 3217268, "pref_name": "3,4-DIFLUOROBENZOYL CHLORIDE", "inchikey": "RPQWXGVZELKOEU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClF2O/c8-7(11)4-1-2-5(9)6(10)3-4/h1-3H", "smiles": "O=C(Cl)C1=CC=C(F)C(F)=C1"}, {"compound_id": 3207993, "pref_name": "ISOCHROMANE", "inchikey": "HEBMCVBCEDMUOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2", "smiles": "C1Cc2c(CO1)cccc2"}, {"compound_id": 3454331, "pref_name": "2-CHLORO-N-(3-METHYL-2,3-DIHYDRO-1H-INDEN-4-YL)NICOTINAMIDE", "inchikey": "WXMYXPGJUFJAIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2O/c1-10-7-8-11-4-2-6-13(14(10)11)19-16(20)12-5-3-9-18-15(12)17/h2-6,9-10H,7-8H2,1H3,(H,19,20)", "smiles": "CC1CCc2cccc(NC(=O)c3cccnc3Cl)c12"}, {"compound_id": 3430961, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(3,5-DIMETHYLTETRAHYDRO-2H-PYRAN-4-YLAMINO)-1-ISOPROPYLCYCLOPENTANECARBOXAMIDE", "inchikey": "SWBZFFOHVHXOKJ-HHKFEHLDSA-N", "inchi": "InChI=1S/C25H34F6N2O2/c1-14(2)23(6-5-20(10-23)33-21-15(3)12-35-13-16(21)4)22(34)32-11-17-7-18(24(26,27)28)9-19(8-17)25(29,30)31/h7-9,14-16,20-21,33H,5-6,10-13H2,1-4H3,(H,32,34)/t15?,16?,20-,21?,23+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2C(C)COCC2C)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3258940, "pref_name": "BISFENTIDINE", "inchikey": "FXJAOWANXXJWGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4/c1-10(2)16-9-17-13-6-4-12(5-7-13)14-8-15-11(3)18-14/h4-10H,1-3H3,(H,15,18)(H,16,17)", "smiles": "CC(C)N=CNc1ccc(cc1)c2[nH]c(C)nc2"}, {"compound_id": 3202069, "pref_name": "AI 3-18658", "inchikey": "PFOWLPUJPOQMAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2S3/c15-11(13-7-3-1-4-8-13)17-12(16)14-9-5-2-6-10-14/h1-10H2", "smiles": "S=C(SC(=S)N1CCCCC1)N1CCCCC1"}, {"compound_id": 3427456, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(2-METHOXY-2-PHENYLETHYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "RDWXWCVXYMAZDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N7O2/c1-3-4-14-27-32-36(20-26(38-2)23-10-6-5-7-11-23)29(37)35(27)19-21-15-17-22(18-16-21)24-12-8-9-13-25(24)28-30-33-34-31-28/h5-13,15-18,26H,3-4,14,19-20H2,1-2H3,(H,30,31,33,34)", "smiles": "CCCCC1=NN(CC(OC)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 2321900, "pref_name": "PROPAMIDINE", "inchikey": "WTFXJFJYEJZMFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)", "smiles": "N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1"}, {"compound_id": 3448774, "pref_name": "N-(4-CHLOROPHENYL)-4-(2,6-DIMETHYLPHENYL)THIAZOL-2-AMINE", "inchikey": "XMIZWGKKAKFIOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2S/c1-11-4-3-5-12(2)16(11)15-10-21-17(20-15)19-14-8-6-13(18)7-9-14/h3-10H,1-2H3,(H,19,20)", "smiles": "Cc1cccc(C)c1c2csc(Nc3ccc(Cl)cc3)n2"}, {"compound_id": 3431914, "pref_name": "SID24807913 ", "inchikey": "QZLINQZBUKTXIZ-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H9NO3S/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)\\C=C\\c2cccs2"}, {"compound_id": 3438144, "pref_name": "5-PHENYL-12-(PYRROLIDIN-1-YL)-3-[(MORPHOLIN-4-YL)METHYL]-1,2,5,6,8,9,10,11,12,12A-DECAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPINE-1,6-DIONE", "inchikey": "WHGWIBBZDIGJGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34N6O3/c33-25-22-23-20(30-11-6-7-12-30)10-4-5-13-31(23)26(34)32(19-8-2-1-3-9-19)24(22)27-21(28-25)18-29-14-16-35-17-15-29/h1-3,8-9,20,23H,4-7,10-18H2,(H,27,28,33)", "smiles": "O=C1NC(=NC2=C1C3C(CCCCN3C(=O)N2c4ccccc4)N5CCCC5)CN6CCOCC6"}, {"compound_id": 3214865, "pref_name": "3-METHYL-3-BUTEN-2-OL", "inchikey": "JEYLKNVLTAPJAF-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3", "smiles": "OC(C(=C)C)C"}, {"compound_id": 3201458, "pref_name": "ETHYLENE GLYCOL NONYLPHENYL ETHER", "inchikey": "IEORSVTYLWZQJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)19-15-14-18/h9-10,12-13,18H,2-8,11,14-15H2,1H3", "smiles": "CCCCCCCCCC1=CC=CC=C1OCCO"}, {"compound_id": 3451270, "pref_name": "4-(4-METHYLPHENYL)-3,5-BIS(CARBOMETHOXY)-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE", "inchikey": "KUTGAPTWYPKOSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO4/c1-10-6-8-13(9-7-10)16-14(17(20)22-4)11(2)19-12(3)15(16)18(21)23-5/h6-9,16,19H,1-5H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(C)cc2)C(=O)OC)C"}, {"compound_id": 3246357, "pref_name": "TP_8700", "inchikey": "FKMWAHGETPPVAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O/c1-15(16-8-4-2-5-9-16)12-13-18(14-19)17-10-6-3-7-11-17/h2-13,15,18-19H,14H2,1H3", "smiles": "CC(C=CC(CO)c1ccccc1)c1ccccc1"}, {"compound_id": 3427041, "pref_name": "PHYSCION", "inchikey": "FFWOKTFYGVYKIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3", "smiles": "COc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1"}, {"compound_id": 3199748, "pref_name": "5-FLUOROSALICYLIC ACID", "inchikey": "JWPRICQKUNODPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5FO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)", "smiles": "O=C(O)C1=CC(F)=CC=C1O"}, {"compound_id": 3231369, "pref_name": "C18 ALFA OLEFIN SULPHONATE", "inchikey": "FFKTUPPMDCTZJP-FMQUCBEESA-N", "inchi": "InChI=1S/C20H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(21,22)23/h19-20H,2-18H2,1H3,(H,21,22,23)/b20-19+", "smiles": "O=S(/C=C/CCCCCCCCCCCCCCCCCC)(O)=O"}, {"compound_id": 3453841, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-((2-FLUOROETHOXY)METHYL)THIOPHENE-3-SULFONAMIDE", "inchikey": "IRCBSPGRCJFYEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17FN4O6S2/c1-23-11-7-12(24-2)17-13(16-11)18-14(20)19-27(21,22)10-3-6-26-9(10)8-25-5-4-15/h3,6-7H,4-5,8H2,1-2H3,(H2,16,17,18,19,20)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccsc2COCCF)n1"}, {"compound_id": 2125540, "pref_name": "TRIPELENNAMINE CITRATE", "inchikey": "GGRBYIUPUOYRLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3.C6H8O7/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11H,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3434873, "pref_name": "[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R)-5-[(ACETYLOXY)METHYL]-9,21-DIHYDROXY-23-(1-METHOXY-1-OXOPROPAN-2-YLIDENE)-13,20-DIMETHYL-4,22-DIOXO-3-OXAOCTACYCLO[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]TETRACOSA-5,16(24)-DIEN-9-YL]METHYL (2E)-2-METHYLBUT-2-ENOATE", "inchikey": "WZKZSZYDBUUHLB-IBBKUXAASA-N", "inchi": "InChI=1S/C38H44O11/c1-8-15(2)32(42)48-14-37(45)24-11-23(24)35(5)25(37)12-22-20(13-47-17(4)39)34(44)49-38(22)26(35)10-19-18-9-21(18)36(6)28(19)29(38)27(30(40)31(36)41)16(3)33(43)46-7/h8,18,21,23-26,29,31,41,45H,9-14H2,1-7H3/b15-8+,27-16-/t18-,21-,23-,24+,25-,26+,29+,31+,35+,36+,37+,38+/m1/s1", "smiles": "COC(=O)\\C(=C\\1/[C@H]2C3=C(C[C@H]4[C@@]5(C)[C@@H]6C[C@@H]6[C@@](O)(COC(=O)\\C(=C\\C)\\C)[C@@H]5CC7=C(COC(=O)C)C(=O)O[C@]247)[C@H]8C[C@H]8[C@]3(C)[C@@H](O)C1=O)\\C"}, {"compound_id": 3243027, "pref_name": "A-PHTHALIMIDOPROPIOPHENONE", "inchikey": "CKLKGWHINGNHOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO3/c1-11(15(19)12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-14(13)17(18)21/h2-11H,1H3", "smiles": "CC(C(=O)C1=CC=CC=C1)N2C(=O)C3=CC=CC=C3C2=O"}, {"compound_id": 3214472, "pref_name": "3-ACETYLINDOLE", "inchikey": "VUIMBZIZZFSQEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3", "smiles": "CC(=O)c1c[nH]c2c1cccc2"}, {"compound_id": 3434397, "pref_name": "3-HYDROXYFUMIQUINAZOLINE A", "inchikey": "QGTGJHYSECYMPA-QPPKQEJQSA-N", "inchi": "InChI=1S/C24H23N5O5/c1-12-19(31)28-16-10-6-4-8-14(16)24(34,22(28)25-12)11-17-18(30)27-23(2,33)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25,33-34H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23+,24-/m0/s1", "smiles": "C[C@@H]1N[C@H]2N(C1=O)c3ccccc3[C@@]2(O)C[C@H]4N5C(=O)c6ccccc6N=C5[C@@](C)(O)NC4=O"}, {"compound_id": 3255834, "pref_name": "BISPHENOL E", "inchikey": "HCNHNBLSNVSJTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3", "smiles": "CC(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3201910, "pref_name": "BENZENESULFONIC ACID, 4-(2-BROMOETHYL)-", "inchikey": "XRPCDXSRXPQUKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2,(H,10,11,12)", "smiles": "OS(=O)(=O)c1ccc(CCBr)cc1"}, {"compound_id": 3426877, "pref_name": "2-(4-BENZYLPIPERAZIN-1-YL)-1,3-BENZOXAZOLE ", "inchikey": "YAORDQFXLRHICI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O/c1-2-6-15(7-3-1)14-20-10-12-21(13-11-20)18-19-16-8-4-5-9-17(16)22-18/h1-9H,10-14H2", "smiles": "C(N1CCN(CC1)c2oc3ccccc3n2)c4ccccc4"}, {"compound_id": 3207174, "pref_name": "SN(II) CHLORIDE, DIHYDRATE", "inchikey": "FWPIDFUJEMBDLS-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.2H2O.Sn/h2*1H;2*1H2;/q;;;;+2/p-2", "smiles": "O.O.[Cl-].[Cl-].[Sn++]"}, {"compound_id": 3255205, "pref_name": "3-KETOLACTOSE", "inchikey": "QVZHZVWYFNADIO-BATPLZQESA-N", "inchi": "InChI=1S/C12H20O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-8,10-12,14-19,21H,2-3H2/t4-,5+,6+,7+,8-,10+,11+,12-/m0/s1", "smiles": "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)C(=O)[C@H]1O)[C@H](O)[C@@H](O)C=O"}, {"compound_id": 3259206, "pref_name": "N2,N6-DICYCLOHEXYLNAPHTHALENE-2,6-DICARBOXAMIDE", "inchikey": "MBSRTKPGZKQXQR-UHFFFAOYSA-N", "smiles": "C1CCC(CC1)NC(=O)C2=CC3=C(C=C2)C=C(C=C3)C(=O)NC4CCCCC4"}, {"compound_id": 3228357, "pref_name": "2,2'-DIHYDROXYBENZOPHENONE", "inchikey": "YIYBRXKMQFDHSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8,14-15H", "smiles": "Oc1c(cccc1)C(=O)c1c(O)cccc1"}, {"compound_id": 3426832, "pref_name": "3-[1-BENZO[1,3]DIOXOL-5-YL-2-(4-ISOPROPYL-BENZENESULFONYLAMINO)-2-OXO-ETHYL]-1-METHYL-1H-INDOLE-6-CARBOXYLIC ACID AMIDE ", "inchikey": "MWZFOVILFVOLMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N3O6S/c1-16(2)17-4-8-20(9-5-17)38(34,35)30-28(33)26(18-7-11-24-25(13-18)37-15-36-24)22-14-31(3)23-12-19(27(29)32)6-10-21(22)23/h4-14,16,26H,15H2,1-3H3,(H2,29,32)(H,30,33)", "smiles": "CC(C)c1ccc(cc1)S(=O)(=O)NC(=O)C(c2ccc3OCOc3c2)c4cn(C)c5cc(ccc45)C(=O)N"}, {"compound_id": 3206352, "pref_name": "1-PROPENE, 1,1,2,3,3-PENTACHLORO-", "inchikey": "MAXQCYDCBHPIAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl5/c4-1(2(5)6)3(7)8/h2H", "smiles": "ClC(Cl)C(=C(Cl)Cl)Cl"}, {"compound_id": 3214178, "pref_name": "OXYFEDRINE", "inchikey": "GDYUVHBMFVMBAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2/h3-10,13-14,19-20,22H,11-12H2,1-2H3", "smiles": "COc1cccc(c1)C(=O)CCNC(C)C(O)c1ccccc1"}, {"compound_id": 2123964, "pref_name": "FELODIPINE", "inchikey": "RZTAMFZIAATZDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl"}, {"compound_id": 3245782, "pref_name": "[4-[[4-(DIETHYLAMINO)PHENYL][4-[(4-ETHOXYPHENYL)AMINO]-1-NAPHTHYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]DIETHYLAMMONIUM CHLORIDE", "inchikey": "HLSSMVIOSHNMBX-UHFFFAOYSA-N", "inchi": "InChI=1/C39H43N3O.ClH/c1-6-41(7-2)32-21-15-29(16-22-32)39(30-17-23-33(24-18-30)42(8-3)9-4)37-27-28-38(36-14-12-11-13-35(36)37)40-31-19-25-34(26-20-31)43-10-5;/h11-28H,6-10H2,1-5H3;1H", "smiles": "[Cl-].CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)CC)C=C3)c4ccc(cc4)N(CC)CC)c5ccccc25)cc1"}, {"compound_id": 3198593, "pref_name": "2-HYDROXYMETHYL OLANZAPINE", "inchikey": "FPDIERBPQFAFSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3", "smiles": "CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(CO)s2"}, {"compound_id": 3193481, "pref_name": "BENZ[A]ACRIDINE", "inchikey": "JEGZRTMZYUDVBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H", "smiles": "c1ccc2c(c1)ccc1nc3ccccc3cc21"}, {"compound_id": 3439446, "pref_name": "3-AMINO-1-(2, 4-DINITROPHENYL)-1H-PYRAZOL-5(4H)-ONE", "inchikey": "XUTHIRRTXUTAER-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N5O5/c10-8-4-9(15)12(11-8)6-2-1-5(13(16)17)3-7(6)14(18)19/h1-3H,4H2,(H2,10,11)", "smiles": "NC1=NN(C(=O)C1)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3207939, "pref_name": "4-METHYLHIPPURIC ACID", "inchikey": "NRSCPTLHWVWLLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)", "smiles": "CC1=CC=C(C=C1)C(=O)NCC(=O)O"}, {"compound_id": 3253276, "pref_name": "BENZOIC ACID, 4-[[[3-[[2-HYDROXY-3-[[(2-METHOXYPHENYL)AMINO]CARBONYL]-1-NAPHTHALENYL]AZO]-4-METHYLPHENYL]SULFONYL]OXY]-, METHYL ESTER", "inchikey": "JZUDMLNXWNHULI-UHFFFAOYSA-N", "inchi": "InChI=1/C33H27N3O8S/c1-20-12-17-24(45(40,41)44-23-15-13-21(14-16-23)33(39)43-3)19-28(20)35-36-30-25-9-5-4-8-22(25)18-26(31(30)37)32(38)34-27-10-6-7-11-29(27)42-2/h4-19,37H,1-3H3,(H,34,38)", "smiles": "O=C(OC)C1=CC=C(OS(=O)(=O)C2=CC=C(C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC=5C=CC=CC5OC)=C2)C)C=C1"}, {"compound_id": 3239285, "pref_name": "2,6-DICYCLOHEXYL-M-CRESOL", "inchikey": "MNMFNWIRHMYXIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O/c1-14-12-13-17(15-8-4-2-5-9-15)19(20)18(14)16-10-6-3-7-11-16/h12-13,15-16,20H,2-11H2,1H3", "smiles": "Cc1ccc(C2CCCCC2)c(O)c1C1CCCCC1"}, {"compound_id": 3238541, "pref_name": "ETHANEDIOIC ACID, BIS[(4-METHYLPHENYL)METHYL] ESTER", "inchikey": "FPFZBTUMXCSRLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O4/c1-13-3-7-15(8-4-13)11-21-17(19)18(20)22-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3", "smiles": "Cc1ccc(COC(=O)C(=O)OCc2ccc(C)cc2)cc1"}, {"compound_id": 3239312, "pref_name": "1H-PYRROLE-2,5-DIONE, 1,1'-[METHYLENEBIS(2-ETHYL-6-METHYL-4,1-PHENYLENE)]BIS-", "inchikey": "YNSSPVZNXLACMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N2O4/c1-5-20-14-18(11-16(3)26(20)28-22(30)7-8-23(28)31)13-19-12-17(4)27(21(6-2)15-19)29-24(32)9-10-25(29)33/h7-12,14-15H,5-6,13H2,1-4H3", "smiles": "CCC1=CC(CC2=CC(C)=C(N3C(=O)C=CC3=O)C(CC)=C2)=CC(C)=C1N1C(=O)C=CC1=O"}, {"compound_id": 3247073, "pref_name": "3,7-DIMETHYLNONA-1,6-DIEN-3-OL", "inchikey": "KRLBLPBPZSSIGH-CSKARUKUSA-N", "inchi": "InChI=1S/C11H20O/c1-5-10(3)8-7-9-11(4,12)6-2/h6,8,12H,2,5,7,9H2,1,3-4H3/b10-8+", "smiles": "CCC(C)=CCCC(C)(O)C=C"}, {"compound_id": 3442888, "pref_name": "N,N'-BIS-1,1-DIOXOBENZO[D]ISOTHIAZOL-3-YLBENZENE-1,4-DIAMINE", "inchikey": "POXSLRAGWYEARZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N4O4S2/c25-29(26)17-7-3-1-5-15(17)19(23-29)21-13-9-11-14(12-10-13)22-20-16-6-2-4-8-18(16)30(27,28)24-20/h1-12H,(H,21,23)(H,22,24)", "smiles": "O=S1(=O)N=C(Nc2ccc(NC3=NS(=O)(=O)c4ccccc34)cc2)c5ccccc15"}, {"compound_id": 3211871, "pref_name": "ETHYL N-(1-ISOPROPYL-2-METHYLCYCLOHEPTANECARBONYL)GLYCINATE", "inchikey": "IMFCJDMCTVMSKP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H29NO3/c1-5-20-14(18)11-17-15(19)16(12(2)3)10-8-6-7-9-13(16)4/h12-13H,5-11H2,1-4H3,(H,17,19)", "smiles": "O=C(OCC)CNC(=O)C1(CCCCCC1C)C(C)C"}, {"compound_id": 2123709, "pref_name": "DIMENHYDRINATE", "inchikey": "NFLLKCVHYJRNRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10)", "smiles": "CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O"}, {"compound_id": 3212362, "pref_name": "SYRINGALDEHYDE", "inchikey": "KCDXJAYRVLXPFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3", "smiles": "COc1cc(C=O)cc(OC)c1O"}, {"compound_id": 3458231, "pref_name": "N-CAFFEOYL-PHENYLALANINE METHYL ESTER", "inchikey": "XUKQQPKGKJDWBJ-HQPKTYMTSA-N", "inchi": "InChI=1S/C19H19NO5/c1-25-19(24)15(11-13-5-3-2-4-6-13)20-18(23)10-8-14-7-9-16(21)17(22)12-14/h2-10,12,15,21-22H,11H2,1H3,(H,20,23)/b10-8+/t15-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)\\C=C\\c2ccc(O)c(O)c2"}, {"compound_id": 3206225, "pref_name": "2-(ISOPROPYLAMINO)ETHANOL", "inchikey": "RILLZYSZSDGYGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO/c1-5(2)6-3-4-7/h5-7H,3-4H2,1-2H3", "smiles": "CC(C)NCCO"}, {"compound_id": 3214061, "pref_name": "2PRIME_HYDROXY_INDOMETHACIN_PHENETHYLAMIDE", "inchikey": "AOIQKSHKQIJFMK-RUZDIDTESA-N", "inchi": "InChI=1S/C27H25ClN2O4/c1-17-22(15-26(32)29-16-25(31)18-6-4-3-5-7-18)23-14-21(34-2)12-13-24(23)30(17)27(33)19-8-10-20(28)11-9-19/h3-14,25,31H,15-16H2,1-2H3,(H,29,32)/t25-/m1/s1", "smiles": "Cc1c(CC(=NC[C@H](c2ccccc2)O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC"}, {"compound_id": 3261269, "pref_name": "5-BROMO-A-(CHLOROMETHYL)-7-ETHYLBENZOFURAN-2-METHANOL", "inchikey": "GPOBDLAUCDZDIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12BrClO2/c1-2-7-3-9(13)4-8-5-11(10(15)6-14)16-12(7)8/h3-5,10,15H,2,6H2,1H3", "smiles": "ClCC(O)C=1OC2=C(C=C(Br)C=C2CC)C1"}, {"compound_id": 3219139, "pref_name": "CEFCAPENE PIVOXIL", "inchikey": "WVPAABNYMHNFJG-QDVBXLKVSA-N", "inchi": "InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29)/b12-6-/t14-,18-/m1/s1", "smiles": "CC/C=C(/c1csc(n1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)OCOC(=O)C(C)(C)C"}, {"compound_id": 3201178, "pref_name": "ALIPAMIDE", "inchikey": "NJYBZXINKWROMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12ClN3O3S/c1-13(2)12-9(14)6-3-4-7(10)8(5-6)17(11,15)16/h3-5H,1-2H3,(H,12,14)(H2,11,15,16)", "smiles": "CN(C)NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O"}, {"compound_id": 3249651, "pref_name": "N-(4-NITROPHENYL)-L-GLUTAMINE", "inchikey": "WMZTYIRRBCGARG-VIFPVBQESA-N", "inchi": "InChI=1S/C11H13N3O5/c12-9(11(16)17)5-6-10(15)13-7-1-3-8(4-2-7)14(18)19/h1-4,9H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1", "smiles": "[NH3+][C@@H](CCC(=O)Nc1ccc(cc1)[N+](=O)[O-])C(=O)[O-]"}, {"compound_id": 3432491, "pref_name": "DIHYDROAUROGLAUCIN", "inchikey": "JXIPKNRBDKQMAN-BLHCBFLLSA-N", "inchi": "InChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h6-10,12-13,21-22H,4-5,11H2,1-3H3/b7-6+,9-8+", "smiles": "CCC\\C=C\\C=C\\c1c(O)cc(CC=C(C)C)c(O)c1C=O"}, {"compound_id": 2124502, "pref_name": "LITHIUM CARBONATE", "inchikey": "XGZVUEUWXADBQD-UHFFFAOYSA-L", "inchi": "InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2", "smiles": "O=C([O-])[O-].[Li+].[Li+]"}, {"compound_id": 3430244, "pref_name": "2-(2-(2-METHOXYPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-(TRIFLUOROMETHOXY)PHENYL)ACETAMIDE", "inchikey": "JWYVVIUDHZXIOZ-PLRJNAJWSA-N", "inchi": "InChI=1S/C20H18F3N3O3S/c1-26-14(12-30-19(26)25-16-5-3-4-6-17(16)28-2)11-18(27)24-13-7-9-15(10-8-13)29-20(21,22)23/h3-10,12H,11H2,1-2H3,(H,24,27)/b25-19-", "smiles": "COc1ccccc1\\N=C\\2/SC=C(CC(=O)Nc3ccc(OC(F)(F)F)cc3)N2C"}, {"compound_id": 3256675, "pref_name": "BICYCLO[2.2.1]HEPTANEBIS(METHYLAMINE)", "inchikey": "RPYFJVIASOJLJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2/c10-4-8-6-1-2-7(3-6)9(8)5-11/h6-9H,1-5,10-11H2/t6-,7+,8-,9+", "smiles": "NCC1C2CCC(C2)C1CN"}, {"compound_id": 3196971, "pref_name": "THIOUREA, N,N'-BIS(2-METHYLPHENYL)-", "inchikey": "KWPNNZKRAQDVPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2S/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18)", "smiles": "Cc1ccccc1NC(=S)Nc1c(C)cccc1"}, {"compound_id": 3221805, "pref_name": "DISODIUM 5-(ACETYLAMINO)-4-HYDROXY-3-[[2-METHYL-5-[(PHENYLAMINO)SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "RTRHLOYNAHGFKB-UHFFFAOYSA-L", "inchi": "InChI=1/C25H22N4O10S3.2Na/c1-14-8-9-18(40(32,33)29-17-6-4-3-5-7-17)12-20(14)27-28-24-22(42(37,38)39)11-16-10-19(41(34,35)36)13-21(26-15(2)30)23(16)25(24)31;;/h3-13,29,31H,1-2H3,(H,26,30)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC(=CC=C3C)S(=O)(=O)NC=4C=CC=CC4)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C"}, {"compound_id": 3215911, "pref_name": "C.I. DISPERSE BLUE 35", "inchikey": "OXLITIGRBOEDEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O5/c21-11-5-6-12(24)15-14(11)19(26)16-13(25)7-10(18(22)17(16)20(15)27)8-1-3-9(23)4-2-8/h1-7,23-25H,21-22H2", "smiles": "c1cc(ccc1c2cc(c3c(c2N)C(=O)c4c(ccc(c4C3=O)N)O)O)O"}, {"compound_id": 3438192, "pref_name": "RDS-2161", "inchikey": "ZEYRZFOIYUJHEC-GRSHGNNSSA-N", "inchi": "InChI=1S/C21H17NO6/c1-28-14-6-4-5-13(9-14)11-22-12-16(18(23)10-19(24)21(26)27)20(25)15-7-2-3-8-17(15)22/h2-10,12,24H,11H2,1H3,(H,26,27)/b19-10-", "smiles": "COc1cccc(CN2C=C(C(=O)\\C=C(/O)\\C(=O)O)C(=O)c3ccccc23)c1"}, {"compound_id": 3450255, "pref_name": "N'-(3,5-DIMETHYLCYCLOHEXANECARBONYL)-4-ETHYLBENZOHYDRAZIDE", "inchikey": "ZSGHEYNIYBAQBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N2O2/c1-4-14-5-7-15(8-6-14)17(21)19-20-18(22)16-10-12(2)9-13(3)11-16/h5-8,12-13,16H,4,9-11H2,1-3H3,(H,19,21)(H,20,22)", "smiles": "CCc1ccc(cc1)C(=O)NNC(=O)C2CC(C)CC(C)C2"}, {"compound_id": 3216407, "pref_name": "2-ETHYL-2-(((1-OXODOCOSYL)OXY)METHYL)PROPANE-1,3-DIYL DIDOCOSANOATE", "inchikey": "SWRGMIIFXSIILX-UHFFFAOYSA-N", "inchi": "InChI=1S/C72H140O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-69(73)76-66-72(8-4,67-77-70(74)64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)68-78-71(75)65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-68H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3195117, "pref_name": "N,N-DIMETHYLHEXYLAMINE", "inchikey": "QMHNQZGXPNCMCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N/c1-4-5-6-7-8-9(2)3/h4-8H2,1-3H3", "smiles": "CCCCCC[NH+](C)C"}, {"compound_id": 3227532, "pref_name": "2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 5-CHLORO-", "inchikey": "XDDWKERRJNWQIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClN2O3/c5-1-2(8)6-4(10)7-3(1)9/h1H,(H2,6,7,8,9,10)", "smiles": "ClC1C(=O)NC(=O)NC1=O"}, {"compound_id": 3428524, "pref_name": "3-(((3-(9-OXO-9H-XANTHEN-3-YLOXY)PROPYL)(PROPYL)AMINO)METHYL)PHENYL METHYLCARBAMATE ", "inchikey": "LGGHQISBZXMDCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N2O5/c1-3-14-30(19-20-8-6-9-22(17-20)34-28(32)29-2)15-7-16-33-21-12-13-24-26(18-21)35-25-11-5-4-10-23(25)27(24)31/h4-6,8-13,17-18H,3,7,14-16,19H2,1-2H3,(H,29,32)", "smiles": "CCCN(CCCOc1ccc2C(=O)c3ccccc3Oc2c1)Cc4cccc(OC(=O)NC)c4"}, {"compound_id": 3196844, "pref_name": "DISIALOSYL GALACTOSYL GLOBOSIDE", "inchikey": "SKJCZIMWAATHMG-CZYIXMLQSA-N", "inchi": "InChI=1S/C36H59N3O27/c1-11(44)37-14(6-40)28(25(54)19(51)10-61-35(33(57)58)4-15(47)21(38-12(2)45)29(64-35)23(52)17(49)7-41)63-32-27(56)31(26(55)20(9-43)62-32)66-36(34(59)60)5-16(48)22(39-13(3)46)30(65-36)24(53)18(50)8-42/h6,14-32,41-43,47-56H,4-5,7-10H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,57,58)(H,59,60)/t14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32-,35+,36-/m0/s1", "smiles": "CC(=O)N[C@@H](C=O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O)[C@@H](O)[C@H](O)CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O"}, {"compound_id": 3257413, "pref_name": "(2-METHYL-2-NONYL-1,3-DIOXOLAN-4-YL)METHYL CARBAMATE", "inchikey": "OWCAKKIRPJUQFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)", "smiles": "CCCCCCCCCC1(C)OCC(COC(N)=O)O1"}, {"compound_id": 3260911, "pref_name": "CYCLOHEXANE, PENTACOSYL-", "inchikey": "JZIWECMAEHNDRL-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC1CCCCC1"}, {"compound_id": 3231392, "pref_name": "TRIDECYL ACRYLATE", "inchikey": "XOALFFJGWSCQEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-16(17)4-2/h4H,2-3,5-15H2,1H3", "smiles": "CCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3250329, "pref_name": 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3218079, "pref_name": "2,8-DIBENZODICHLORO-PDIOXIN", "inchikey": "WMWJCKBJUQDYLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6H", "smiles": "Clc1ccc2Oc3ccc(Cl)cc3Oc2c1"}, {"compound_id": 3257499, "pref_name": "PHENOL, 4-AMINO-2,6-DIBROMO-", "inchikey": "HFYPXERYZGFDBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Br2NO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H,9H2", "smiles": "Nc1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3242297, "pref_name": "OCTYL CHLOROACETATE", "inchikey": "NNXMXUSTTDFBDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19ClO2/c1-2-3-4-5-6-7-8-13-10(12)9-11/h2-9H2,1H3", "smiles": "CCCCCCCCOC(=O)CCl"}, {"compound_id": 3200365, "pref_name": "2,2'-METHYLENEBIS(6-(O-ISOCYANATOBENZYL)PHENYL) DIISOCYANATE", "inchikey": "BYABUGFHWIOBQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H20N4O4/c36-18-32-28-13-3-1-7-22(28)15-24-9-5-11-26(30(24)34-20-38)17-27-12-6-10-25(31(27)35-21-39)16-23-8-2-4-14-29(23)33-19-37/h1-14H,15-17H2", "smiles": 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"4-(DIMETHYLAMINO)-N,N-DIMETHYL-N'-TOSYLBENZIMIDAMIDE", "inchikey": "KDFCVSFZTMRAAM-HNENSFHCSA-N", "inchi": "InChI=1S/C18H23N3O2S/c1-14-6-12-17(13-7-14)24(22,23)19-18(21(4)5)15-8-10-16(11-9-15)20(2)3/h6-13H,1-5H3/b19-18-", "smiles": "CN(C)\\C(=N/S(=O)(=O)c1ccc(C)cc1)\\c2ccc(cc2)N(C)C"}, {"compound_id": 3221678, "pref_name": "1,1'-DIMETHYL-2,2'-OXYDIETHYLENE BIS(DIPHENYL PHOSPHITE)", "inchikey": "XZZWOTQMUOIIFX-UHFFFAOYSA-N", "inchi": "InChI=1/C30H32O7P2/c1-25(32-38(34-27-15-7-3-8-16-27)35-28-17-9-4-10-18-28)23-31-24-26(2)33-39(36-29-19-11-5-12-20-29)37-30-21-13-6-14-22-30/h3-22,25-26H,23-24H2,1-2H3", "smiles": "O(C=1C=CC=CC1)P(OC=2C=CC=CC2)OC(C)COCC(OP(OC=3C=CC=CC3)OC=4C=CC=CC4)C"}, {"compound_id": 3243689, "pref_name": "STIGMASTA-5,22-DIEN-3-\u00df-YL ACETATE", "inchikey": "IZEUIYYDWBKERE-ZRODXFKISA-N", "inchi": "InChI=1/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1)C"}, {"compound_id": 3230710, "pref_name": "2-CHLORO-5-(TRIFLUOROMETHYL)BENZONITRILE", "inchikey": "LCISFYAQKHOWBP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H3ClF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H", "smiles": "N#CC1=CC(=CC=C1Cl)C(F)(F)F"}, {"compound_id": 3248533, "pref_name": "TRIFLUOROMETHYL ISOCYANIDE", "inchikey": "XVNOEUMOGRIXIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HF3N/c1-6-2(3,4)5/h1H/q+1", "smiles": "FC(F)(F)[N+]#[C-]"}, {"compound_id": 3241864, "pref_name": "ALPHA-OXOCYCLOHEXANEACETIC ACID", "inchikey": "IMCSZGFLUYCDOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O3/c9-7(8(10)11)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,11)", "smiles": "OC(=O)C(=O)C1CCCCC1"}, {"compound_id": 3448985, "pref_name": "3-(4-METHOXYPHENYL)-1,1-DIMETHYLUREA", "inchikey": "LCLYWJDPJMDAQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-12(2)10(13)11-8-4-6-9(14-3)7-5-8/h4-7H,1-3H3,(H,11,13)", "smiles": "COc1ccc(NC(=O)N(C)C)cc1"}, {"compound_id": 3254464, "pref_name": "1-(1,2-DICHLORO-1,2,2-TRIFLUOROETHOXY)-1,1,2,2,2-PENTAFLUOROETHANE", "inchikey": "BIDNOABTEVPBDS-UHFFFAOYSA-N", "inchi": "InChI=1/C4Cl2F8O/c5-1(7,8)2(6,9)15-4(13,14)3(10,11)12", "smiles": "FC(F)(F)C(F)(F)OC(F)(Cl)C(F)(F)Cl"}, {"compound_id": 3427898, "pref_name": "5-(2-CHLORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-7-(PIPERIDIN-4-YLAMINO)-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "KYTWYELKTBDZFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23Cl3N4O/c26-20-5-2-1-4-17(20)18-12-16(31-15-8-10-29-11-9-15)13-23-19(18)14-30-25(33)32(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29,31H,8-11,14H2,(H,30,33)", "smiles": "Clc1ccccc1c2cc(NC3CCNCC3)cc4N(C(=O)NCc24)c5c(Cl)cccc5Cl"}, {"compound_id": 3443645, "pref_name": "8-CHLORO-4-CYANO-1-(4-(2-FLUOROPHENYL)PIPERAZIN-YL)-3-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE", "inchikey": "OIPBDRRSILJHOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19ClFN5/c1-15-12-22(29-10-8-28(9-11-29)20-5-3-2-4-18(20)25)30-21-13-16(24)6-7-19(21)27-23(30)17(15)14-26/h2-7,12-13H,8-11H2,1H3", "smiles": "Cc1cc(N2CCN(CC2)c3ccccc3F)n4c5cc(Cl)ccc5nc4c1C#N"}, {"compound_id": 3446511, "pref_name": "ALLO-OCIMENE", "inchikey": "GQVMHMFBVWSSPF-SOYUKNQTSA-N", "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+", "smiles": "C\\C=C(/C)\\C=C\\C=C(C)C"}, {"compound_id": 3258880, "pref_name": "1-CHLOROBUTANE-2,3-DIONE 2-OXIME", "inchikey": "YOZWFAYEDBGMDN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6ClNO2/c1-3(7)4(2-5)6-8/h8H,2H2,1H3", "smiles": "O=C(C(=NO)CCl)C"}, {"compound_id": 3203265, "pref_name": "17-\u00df-HYDROXY-5A-ANDROST-1-EN-3-ONE ACETATE", "inchikey": "NKZLRJOJLCHNQR-NGFSFWIMSA-N", "inchi": "InChI=1/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h8,10,14,16-19H,4-7,9,11-12H2,1-3H3", "smiles": "O=C(OC1CCC2C3CCC4CC(=O)C=CC4(C)C3CCC12C)C"}, {"compound_id": 3458872, "pref_name": "8-HYDROXY-4,4-HEXAMETHYLENE BENZOPYRANO[4,3-D](1,2,3)SELENADIAZOLE", "inchikey": "LOJRZNJLPGXTSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O2Se/c18-10-5-6-12-11(9-10)13-14(20-17-16-13)15(19-12)7-3-1-2-4-8-15/h5-6,9,18H,1-4,7-8H2", "smiles": "Oc1ccc2OC3(CCCCCC3)C4=C(N=N[Se]4)c2c1"}, {"compound_id": 3234803, "pref_name": "2-ACETYL-4-METHYL-1-PHENYLPYRAZOLIDIN-3-ONE", "inchikey": "BPNPRBBKUKZUCD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14N2O2/c1-9-8-13(11-6-4-3-5-7-11)14(10(2)15)12(9)16/h3-7,9H,8H2,1-2H3", "smiles": "O=C(N1C(=O)C(C)CN1C=2C=CC=CC2)C"}, {"compound_id": 3441181, "pref_name": "METHYL 2-HYDROXY-3-METHOXYBENZOATE", "inchikey": "BWRCJLJJIXYLNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-7-5-3-4-6(8(7)10)9(11)13-2/h3-5,10H,1-2H3", "smiles": "COC(=O)c1cccc(OC)c1O"}, {"compound_id": 3240774, "pref_name": "CARBAMODITHIOIC ACID, DIETHYL-, 2-BENZOTHIAZOLYL ESTER", "inchikey": "LFMQNMXVVXHZCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2S3/c1-3-14(4-2)12(15)17-11-13-9-7-5-6-8-10(9)16-11/h5-8H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=S)Sc1nc2c(s1)cccc2"}, {"compound_id": 3198088, "pref_name": "DIISOOCTYL 2,2'-TETRATHIODIACETATE", "inchikey": "MDZAMXBGPDAEIF-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38O4S4/c1-15(2)9-19(5,6)13-23-17(21)11-25-27-28-26-12-18(22)24-14-20(7,8)10-16(3)4/h15-16H,9-14H2,1-8H3", "smiles": "O=C(OCC(C)(C)CC(C)C)CSSSSCC(=O)OCC(C)(C)CC(C)C"}, {"compound_id": 3219905, "pref_name": "4-TETRADECAN-4-YLBENZENESULFONIC ACID (C14-LAS)", "inchikey": "OJUCYEORNQUZQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O3S/c1-3-5-6-7-8-9-10-11-13-18(12-4-2)19-14-16-20(17-15-19)24(21,22)23/h14-18H,3-13H2,1-2H3,(H,21,22,23)", "smiles": "CCCCCCCCCCC(CCC)C1=CC=C(C=C1)S(O)(=O)=O"}, {"compound_id": 3213959, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2-BROMO-4-(PHENYLAMINO)-", "inchikey": "BMIJUARACLJZMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13BrN2O2/c21-14-10-15(23-11-6-2-1-3-7-11)16-17(18(14)22)20(25)13-9-5-4-8-12(13)19(16)24/h1-10,23H,22H2", "smiles": "Nc1c(Br)cc(Nc2ccccc2)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3242771, "pref_name": "2-[(6-AMINOTRIMETHYLHEXYL)AMINO]ETHANOL", "inchikey": "NTKDAZLAKAQLNM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H26N2O/c1-10(6-4-5-7-12)11(2,3)13-8-9-14/h10,13-14H,4-9,12H2,1-3H3", "smiles": "OCCNC(C)(C)C(C)CCCCN"}, {"compound_id": 3449714, "pref_name": "(E)-METHYL 2-(2-((1-(4-CHLORO-2-FLUORO-5-(PHENYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "RFCGICSVYVJSMF-LTGZKZEYSA-N", "inchi": "InChI=1S/C27H24ClFN4O6S/c1-17-30-33(25-14-24(22(28)13-23(25)29)31-40(36,37)19-10-5-4-6-11-19)27(35)32(17)15-18-9-7-8-12-20(18)21(16-38-2)26(34)39-3/h4-14,16,31H,15H2,1-3H3/b21-16+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)c4ccccc4)c(Cl)cc3F)C"}, {"compound_id": 3226871, "pref_name": "(2S,3S,4S,5R)-6-[[5-CHLORO-4-(4,5-DIHYDRO-1H-IMIDAZOL-2-YLAMINO)-2,1,3-BENZOTHIADIAZOL-7-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "IGBNEBKYFXFREK-ZAOAHOKWSA-N", "inchi": "InChI=1S/C15H16ClN5O7S/c16-4-3-5(27-14-11(24)9(22)10(23)12(28-14)13(25)26)7-8(21-29-20-7)6(4)19-15-17-1-2-18-15/h3,9-12,14,22-24H,1-2H2,(H,25,26)(H2,17,18,19)/t9-,10-,11+,12-,14?/m0/s1", "smiles": "C1CNC(=N1)Nc1c(cc(c2c1nsn2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl"}, {"compound_id": 3239475, "pref_name": "ETHANEPHOSPHONIC ACID, 2-CYANO-, DIETHYL ESTER", "inchikey": "LDOZIDLMPNCNDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14NO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-5,7H2,1-2H3", "smiles": "CCOP(=O)(CCC#N)OCC"}, {"compound_id": 3235336, "pref_name": "4-(BIS(4-(DIETHYLAMINO)-2-HYDROXYPHENYL)METHYL)BENZENE-1,3-DISULPHONIC ACID", "inchikey": "QTURCYIFHGKXSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H34N2O8S2/c1-5-28(6-2)18-9-12-21(24(30)15-18)27(22-13-10-19(16-25(22)31)29(7-3)8-4)23-14-11-20(38(32,33)34)17-26(23)39(35,36)37/h9-17,27,30-31H,5-8H2,1-4H3,(H,32,33,34)(H,35,36,37)", "smiles": "CCN(CC)c1cc(O)c(cc1)C(c1c(O)cc(cc1)N(CC)CC)c1c(cc(cc1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3446329, "pref_name": "N-(3-BENZOYL-4-OXO-1,3-THIAZINAN-2-YLIDENE)-4-(3-(THIOPHEN-2-YL)-3A,4-DIHYDROINDENO[1,2-C]PYRAZOL-2(3H)-YL)BENZENESULFONAMIDE", "inchikey": "MCXNHKYNJCADQB-FPODKLOTSA-N", "inchi": "InChI=1S/C31H24N4O4S3/c36-27-16-18-41-31(34(27)30(37)20-7-2-1-3-8-20)33-42(38,39)23-14-12-22(13-15-23)35-29(26-11-6-17-40-26)25-19-21-9-4-5-10-24(21)28(25)32-35/h1-15,17,25,29H,16,18-19H2/b33-31-", "smiles": "O=C(N1C(=O)CCS/C/1=N\\S(=O)(=O)c2ccc(cc2)N3N=C4C(Cc5ccccc45)C3c6cccs6)c7ccccc7"}, {"compound_id": 3224749, "pref_name": "(1S)-4-METHYLIDENE-1-(PROPAN-2-YL)BICYCLO[3.1.0]HEXAN-3-ONE", "inchikey": "PBLWMCQDAGOTPV-HTLJXXAVSA-N", "inchi": "InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8?,10-/m0/s1", "smiles": "CC(C)[C@@]12CC1C(=C)C(=O)C2"}, {"compound_id": 3202405, "pref_name": "TELE-METHYLHISTAMINE", "inchikey": "FHQDWPCFSJMNCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3", "smiles": "Cn1cnc(CCN)c1"}, {"compound_id": 3232892, "pref_name": "[GLY1,D-ASP3,ADMADDA5]MC-RR", "inchikey": "UBDNPCAZTHQJTO-KTRJARRNSA-N", "inchi": "InChI=1S/C48H71N13O13/c1-26(22-27(2)37(74-30(5)62)23-31-12-8-7-9-13-31)16-17-32-28(3)41(66)59-35(45(70)71)18-19-40(65)61(6)29(4)42(67)55-25-39(64)57-34(15-11-21-54-48(51)52)44(69)60-36(46(72)73)24-38(63)56-33(43(68)58-32)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,27-28,32-37H,4,10-11,14-15,18-21,23-25H2,1-3,5-6H3,(H,55,67)(H,56,63)(H,57,64)(H,58,68)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,26-22+/t27-,28-,32-,33-,34-,35+,36+,37-/m0/s1", "smiles": "O=C(N(C)C(C(NCC1=O)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC(C)=O)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3456532, "pref_name": "5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N,N,1-TRIMETHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "RMCADMMHPLSHDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N7O6S/c1-20(2)11(22)8-7-15-21(3)12(8)28(24,25)19-14(23)18-13-16-9(26-4)6-10(17-13)27-5/h6-7H,1-5H3,(H2,16,17,18,19,23)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(cnn2C)C(=O)N(C)C)n1"}, {"compound_id": 3453413, "pref_name": "N-SEC-BUTYL-3-(4-ISOPROPYLPHENYL)ACRYLAMIDE", "inchikey": "CENJGCHVVYWLEU-DHZHZOJOSA-N", "inchi": "InChI=1S/C16H23NO/c1-5-13(4)17-16(18)11-8-14-6-9-15(10-7-14)12(2)3/h6-13H,5H2,1-4H3,(H,17,18)/b11-8+", "smiles": "CCC(C)NC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3214920, "pref_name": "2,2'-ANHYDRO-1-BETA-D-ARABINOFURANOSYLCYTOSINE HYDROCHLORIDE", "inchikey": "BBDAGFIXKZCXAH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2", "smiles": "N=C1N=C2OC3C(O)C(OC3N2C=C1)CO"}, {"compound_id": 3213534, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-(DIETHYLAMINO)-3-(1-METHYL-1H-BENZIMIDAZOL-2-YL)-", "inchikey": "KZFUMWVJJNDGAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3/h6-13H,4-5H2,1-3H3", "smiles": "CCN(CC)c1cc2c(cc1)cc(c1nc3c(cccc3)n1C)c(=O)o2"}, {"compound_id": 3254630, "pref_name": "8-QUINOLINOL, 5-BROMO-", "inchikey": "WIIUANWSGSTCLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6BrNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H", "smiles": "Oc1ccc(Br)c2c1nccc2"}, {"compound_id": 3197944, "pref_name": "PYRIMETHAMINE MIXTURE WITH SULFADOXINE", "inchikey": "LUBUTTBEBGYNJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN4.C12H14N4O4S/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-6H,2H2,1H3,(H4,14,15,16,17);3-7H,13H2,1-2H3,(H,14,15,16)", "smiles": "CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1.COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC"}, {"compound_id": 3220676, "pref_name": "P-TOLUENESULFONYL CHLORIDE", "inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3", "smiles": "Cc1ccc(cc1)S(Cl)(=O)=O"}, {"compound_id": 3238526, "pref_name": "GEPEFRINE", "inchikey": "WTDGMHYYGNJEKQ-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3/t7-/m0/s1", "smiles": "C[C@H](N)Cc1cccc(O)c1"}, {"compound_id": 3250552, "pref_name": "BENZENEDIAZONIUM, 5-CHLORO-2-(4-CHLOROPHENOXY)-", "inchikey": "ISYDNTIOEUUVFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl2N2O/c13-8-1-4-10(5-2-8)17-12-6-3-9(14)7-11(12)16-15/h1-7H/q+1", "smiles": "Clc1ccc(Oc2c(cc(Cl)cc2)[N+]#N)cc1"}, {"compound_id": 3210654, "pref_name": "ALOESIN", "inchikey": "HKIKAXXIWJHWLY-ZIIYPAMZSA-N", "inchi": "InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1", "smiles": "CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O"}, {"compound_id": 3257394, "pref_name": "1-ACETYL-L-PROLINE", "inchikey": "GNMSLDIYJOSUSW-LURJTMIESA-N", "inchi": "InChI=1/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)", "smiles": "O=C(O)C1N(C(=O)C)CCC1"}, {"compound_id": 2127203, "pref_name": "LIFIBROL", "inchikey": "LNXBEIZREVRNTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O4/c1-21(2,3)17-9-4-15(5-10-17)6-11-18(22)14-25-19-12-7-16(8-13-19)20(23)24/h4-5,7-10,12-13,18,22H,6,11,14H2,1-3H3,(H,23,24)", "smiles": "CC(C)(C)c1ccc(CCC(O)COc2ccc(C(=O)O)cc2)cc1"}, {"compound_id": 3213271, "pref_name": "PICOXYSTROBIN", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "inchi": "InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+", "smiles": "COC=C(C(=O)OC)c1ccccc1COc1cccc(n1)C(F)(F)F"}, {"compound_id": 3251883, "pref_name": "3-OCTYL ACETATE", "inchikey": "STZUZYMKSMSTOU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3", "smiles": "O=C(OC(CC)CCCCC)C"}, {"compound_id": 3201722, "pref_name": "(2R,3R,4R,5S,6S)-2-(ACETOXYMETHYL)-6-(4-CHLORO-3-(4-ETHOXYBENZYL)PHENYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIYL TRIACETATE", "inchikey": "DKOQYKRDCDCNOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33ClO10/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31/h7-12,14,25-29H,6,13,15H2,1-5H3", "smiles": "CCOc1ccc(Cc2cc(ccc2Cl)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1"}, {"compound_id": 3252632, "pref_name": "DIHYDRO-3-(OCTADECENYL)-2,5-FURANDIONE", "inchikey": "UPIDLHWAQXLUSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h2,20H,1,3-19H2/t20-/m0/s1", "smiles": "C=CCCCCCCCCCCCCCCCCC1CC(=O)OC1=O"}, {"compound_id": 3197637, "pref_name": "BIS(1-MERCAPTOPROPYL)SULPHIDE", "inchikey": "MPDULAQZHPFPOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14S3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCC(S)SC(S)CC"}, {"compound_id": 3441074, "pref_name": "1-(4-METHYLBENZYL)-2-(NITROMETHYLENE)IMIDAZOLIDINE", "inchikey": "IGFIVHBDCZJCPP-FMIVXFBMSA-N", "inchi": "InChI=1S/C12H15N3O2/c1-10-2-4-11(5-3-10)8-14-7-6-13-12(14)9-15(16)17/h2-5,9,13H,6-8H2,1H3/b12-9+", "smiles": "Cc1ccc(CN2CCN/C/2=C\\[N+](=O)[O-])cc1"}, {"compound_id": 3247700, "pref_name": "RALOXIFENE 6-O-GLUCURONIDE", "inchikey": "MZPMSLSINDGEPM-WKRHDJAJSA-N", "inchi": "InChI=1S/C34H35NO10S/c36-21-8-4-20(5-9-21)32-26(27(37)19-6-10-22(11-7-19)43-17-16-35-14-2-1-3-15-35)24-13-12-23(18-25(24)46-32)44-34-30(40)28(38)29(39)31(45-34)33(41)42/h4-13,18,28-31,34,36,38-40H,1-3,14-17H2,(H,41,42)/t28-,29-,30+,31-,34+/m0/s1", "smiles": "C1CCN(CC1)CCOc1ccc(cc1)C(=O)c1c2ccc(cc2sc1c1ccc(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3232604, "pref_name": "2,6-DIAMINO-4,5,6,7-TETRAHYDROBENZOTHIAZOLE, (S)-", "inchikey": "DRRYZHHKWSHHFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)", "smiles": "NC1CCc2nc(N)sc2C1"}, {"compound_id": 3254343, "pref_name": "4-IODOPHTHALIC ACID", "inchikey": "NVBFLFQAJXJZIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5IO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)", "smiles": "OC(=O)c1ccc(I)cc1C(=O)O"}, {"compound_id": 3225461, "pref_name": "BENZENAMINE, 3,4-DICHLORO-N-HYDROXY-", "inchikey": "AKSIQQBEDAZPLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2NO/c7-5-2-1-4(9-10)3-6(5)8/h1-3,9-10H", "smiles": "ONc1cc(Cl)c(Cl)cc1"}, {"compound_id": 3452828, "pref_name": "(2S)-2-({[4-HYDROXY-7-(TRIFLUOROMETHYL)-3-QUINOLYL]CARBONYL}AMINO)-3-METHYL BUTANOIC ACID", "inchikey": "AOEYJKSYRIJDKR-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H15F3N2O4/c1-7(2)12(15(24)25)21-14(23)10-6-20-11-5-8(16(17,18)19)3-4-9(11)13(10)22/h3-7,12H,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t12-/m0/s1", "smiles": "CC(C)[C@H](NC(=O)c1cnc2cc(ccc2c1O)C(F)(F)F)C(=O)O"}, {"compound_id": 3221028, "pref_name": "3-PYRIDINEPROPIONIC ACID", "inchikey": "WDGXIUUWINKTGP-UHFFFAOYSA-N", "smiles": "C1=CC(=CN=C1)CCC(=O)O"}, {"compound_id": 3246221, "pref_name": "2-AMINO-5-METHYL-3-THIOPHENECARBONITRILE", "inchikey": "YGXADLPRHBRTPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2S/c1-4-2-5(3-7)6(8)9-4/h2H,8H2,1H3", "smiles": "Cc1cc(C#N)c(N)s1"}, {"compound_id": 3212770, "pref_name": "TRIS(2-BUTOXYETHYL) PHOSPHITE", "inchikey": "URRFGQHFJDWCFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39O6P/c1-4-7-10-19-13-16-22-25(23-17-14-20-11-8-5-2)24-18-15-21-12-9-6-3/h4-18H2,1-3H3", "smiles": "CCCCOCCOP(OCCOCCCC)OCCOCCCC"}, {"compound_id": 3234204, "pref_name": "BIS(OXIRANYLMETHYL) 3,4,5,6-TETRABROMOCYCLOHEXENE-1,2-DICARBOXYLATE", "inchikey": "UGYFFARIZMXOAC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14Br4O6/c15-9-7(13(19)23-3-5-1-21-5)8(10(16)12(18)11(9)17)14(20)24-4-6-2-22-6/h5-6,9-12H,1-4H2", "smiles": "O=C(OCC1OC1)C2=C(C(=O)OCC3OC3)C(Br)C(Br)C(Br)C2Br"}, {"compound_id": 3237029, "pref_name": "3-PHENYL-1-INDANONE", "inchikey": "SIUOTMYWHGODQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O/c16-15-10-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)15/h1-9,14H,10H2", "smiles": "C1=CC=CC2=C1C(CC2=O)C3=CC=CC=C3"}, {"compound_id": 3252539, "pref_name": "N-[4-CHLORO-2-[2-(2-CHLORO-4-NITROPHENYL)AZO]-5-[(2-HYDROXY-3-PHENOXYPROPYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "AQGDRHUAYBVPCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21Cl2N5O5/c1-14(31)27-22-11-21(26-12-16(32)13-35-17-5-3-2-4-6-17)19(25)10-23(22)29-28-20-8-7-15(30(33)34)9-18(20)24/h2-11,16,26,32H,12-13H2,1H3,(H,27,31)", "smiles": "CC(=O)Nc1cc(NCC(O)COc2ccccc2)c(Cl)cc1N=Nc3ccc(cc3Cl)[N+]([O-])=O"}, {"compound_id": 3226463, "pref_name": "DODECYL BIS[4-[1-(4-HYDROXYPHENYL)-1-METHYLETHYL]PHENYL] PHOSPHITE", "inchikey": "LUIHRDSKVKNQKL-UHFFFAOYSA-N", "inchi": "InChI=1/C42H55O5P/c1-6-7-8-9-10-11-12-13-14-15-32-45-48(46-39-28-20-35(21-29-39)41(2,3)33-16-24-37(43)25-17-33)47-40-30-22-36(23-31-40)42(4,5)34-18-26-38(44)27-19-34/h16-31,43-44H,6-15,32H2,1-5H3", "smiles": "OC1=CC=C(C=C1)C(C2=CC=C(OP(OC3=CC=C(C=C3)C(C4=CC=C(O)C=C4)(C)C)OCCCCCCCCCCCC)C=C2)(C)C"}, {"compound_id": 3257037, "pref_name": "2,4-DIHYDRO-4-[(2-HYDROXY-5-NITROPHENYL)AZO]-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "ZAIHMYMWUJGVFK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N5O4/c1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22/h2-9,15,22H,1H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC(=CC=C2O)[N+](=O)[O-])C=3C=CC=CC3"}, {"compound_id": 3200926, "pref_name": "2,4-DIFLUOROBENZALDEHYDE", "inchikey": "WCGPCBACLBHDCI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-4H", "smiles": "O=CC1=CC=C(F)C=C1F"}, {"compound_id": 2319030, "pref_name": "DEXTRAN", "inchikey": "FZWBNHMXJMCXLU-BLAUPYHCSA-N", "inchi": "InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1", "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3258524, "pref_name": "TERT-BUTYL ISOCYANATE", "inchikey": "MGOLNIXAPIAKFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO/c1-5(2,3)6-4-7/h1-3H3", "smiles": "CC(C)(C)N=C=O"}, {"compound_id": 2320576, "pref_name": "APROCITENTAN", "inchikey": "DKULOVKANLVDEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)", "smiles": "NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1"}, {"compound_id": 3253645, "pref_name": "5-HYDROXY-AFF", "inchikey": "YWJAUYPOERJZNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2/c1-10(17)16-12-5-6-13-11(8-12)9-15(18)7-3-2-4-14(13)15/h2-6,8,18H,7,9H2,1H3,(H,16,17)", "smiles": "CC(=Nc1ccc2c(c1)CC1(CC=CC=C21)O)O"}, {"compound_id": 3198651, "pref_name": "4,5-DIHYDRO-2,4,4-TRIMETHYLOXAZOLE", "inchikey": "HZRZMHNRCSIQFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO/c1-5-7-6(2,3)4-8-5/h4H2,1-3H3", "smiles": "CC1=NC(C)(C)CO1"}, {"compound_id": 3197115, "pref_name": "P-METHOXYPHENETOLE", "inchikey": "FTFNFGIOGXKJSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-3-11-9-6-4-8(10-2)5-7-9/h4-7H,3H2,1-2H3", "smiles": "CCOc1ccc(OC)cc1"}, {"compound_id": 3205890, "pref_name": "BENZENE, (3-CHLORO-1-PROPENYL)-", "inchikey": "IWTYTFSSTWXZFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2/b7-4+", "smiles": "ClC/C=C/c1ccccc1"}, {"compound_id": 3438050, "pref_name": "4-(4-ISOPROPYLPHENYL)-6-OXO-2-((TETRAHYDRO-2H-PYRAN-2-YL)METHYLTHIO)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "VCCWGDZGQGJHMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O2S/c1-13(2)14-6-8-15(9-7-14)18-17(11-21)19(24)23-20(22-18)26-12-16-5-3-4-10-25-16/h6-9,13,16H,3-5,10,12H2,1-2H3,(H,22,23,24)", "smiles": "CC(C)c1ccc(cc1)C2=C(C#N)C(=O)NC(=N2)SCC3CCCCO3"}, {"compound_id": 3249116, "pref_name": "4'-HYDROXY-O-AMINOAZOTOJUENE", "inchikey": "ZPIIWWHBQDZLEA-WUKNDPDISA-N", "inchi": "InChI=1S/C14H15N3O/c1-9-7-11(3-5-13(9)15)16-17-14-6-4-12(18)8-10(14)2/h3-8,18H,15H2,1-2H3/b17-16+", "smiles": "Cc1cc(ccc1N)/N=N/c1ccc(cc1C)O"}, {"compound_id": 3245025, "pref_name": "BUTANAMIDE, 4-CHLORO-3-OXO-N-PHENYL-", "inchikey": "CJLSDBRIXZFCKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNO2/c11-7-9(13)6-10(14)12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)", "smiles": "ClCC(=O)CC(=O)Nc1ccccc1"}, {"compound_id": 3453669, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-1-(4-BROMOPHENYL)ETHYL OXIME", "inchikey": "CGKKBPRQFSYZOX-JYPYDPOKSA-N", "inchi": "InChI=1S/C21H21BrN4O2/c1-15(16-8-10-18(22)11-9-16)28-24-14-17-6-4-5-7-19(17)20(25-27-3)21-23-12-13-26(21)2/h4-15H,1-3H3/b24-14+,25-20+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OC(C)c2ccc(Br)cc2)\\c3nccn3C"}, {"compound_id": 3437694, "pref_name": "4-((4-(DIMETHYLAMINO)PHENYL)DIAZENYL)-N-(1-(4-(1-OXO-1H-BENZO[F]CHROMEN-3-YL)PHENYL)-2,5,8,11-TETRAOXATRIDECAN-13-YL)BENZAMIDE", "inchikey": "KYXATDXLEUXMDN-XVIFHXHVSA-N", "inchi": "InChI=1S/C43H44N4O7/c1-47(2)37-18-16-36(17-19-37)46-45-35-14-11-34(12-15-35)43(49)44-21-22-50-23-24-51-25-26-52-27-28-53-30-31-7-9-33(10-8-31)41-29-39(48)42-38-6-4-3-5-32(38)13-20-40(42)54-41/h3-20,29H,21-28,30H2,1-2H3,(H,44,49)/b46-45+", "smiles": "CN(C)c1ccc(cc1)N=Nc2ccc(cc2)C(=O)NCCOCCOCCOCCOCc3ccc(cc3)C4=CC(=O)c5c(O4)ccc6ccccc56"}, {"compound_id": 3218595, "pref_name": "A,A,\u00df,\u00df-TETRAFLUORO-P-METHYLPHENETOLE", "inchikey": "VACIXOPZIXUAKS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8F4O/c1-6-2-4-7(5-3-6)14-9(12,13)8(10)11/h2-5,8H,1H3", "smiles": "FC(F)C(F)(F)OC1=CC=C(C=C1)C"}, {"compound_id": 3227296, "pref_name": "5-CHLOROVALERIC ACID", "inchikey": "YSXDKDWNIPOSMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)", "smiles": "OC(=O)CCCCCl"}, {"compound_id": 3431661, "pref_name": "(E)-2-(4-CHLOROSTYRYL)-4H-CHROMEN-4-ONE ", "inchikey": "AJMJHCQXIRINSY-JXMROGBWSA-N", "inchi": "InChI=1S/C17H11ClO2/c18-13-8-5-12(6-9-13)7-10-14-11-16(19)15-3-1-2-4-17(15)20-14/h1-11H/b10-7+", "smiles": "Clc1ccc(\\C=C\\C2=CC(=O)c3ccccc3O2)cc1"}, {"compound_id": 3455311, "pref_name": "2-((BENZO[D][1,3]DIOXOL-5-YLOXY)METHYL)-1-METHYL-5-NITRO-1H-BENZO[D]IMIDAZOLE", "inchikey": "BDRKAHRUKQBXHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O5/c1-18-13-4-2-10(19(20)21)6-12(13)17-16(18)8-22-11-3-5-14-15(7-11)24-9-23-14/h2-7H,8-9H2,1H3", "smiles": "Cn1c(COc2ccc3OCOc3c2)nc4cc(ccc14)[N+](=O)[O-]"}, {"compound_id": 3227306, "pref_name": "DIHEXYL SUCCINATE", "inchikey": "XEYHWMQDXTVNJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h3-14H2,1-2H3", "smiles": "CCCCCCOC(=O)CCC(=O)OCCCCCC"}, {"compound_id": 3243552, "pref_name": "PHOSPHORODITHIOIC ACID, MIXED O,O-BIS(2-ETHYLHEXYL AND ISO-PR) ESTERS", "inchikey": "SMCZCSWZKNIOOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H25O2PS2/c1-5-7-8-11(6-2)9-12-14(15,16)13-10(3)4/h10-11H,5-9H2,1-4H3,(H,15,16)", "smiles": "CCCCC(CC)CO[P](S)(=S)OC(C)C"}, {"compound_id": 3229482, "pref_name": "BENZENESULFONOTHIOIC ACID, S-PHENYL ESTER", "inchikey": "ATKJLMWDXASAJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2S2/c13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H", "smiles": "O=S(=O)(Sc1ccccc1)c1ccccc1"}, {"compound_id": 3439471, "pref_name": "1-(4-FLUOROPHENYL)-7,7-DIMETHYL-4-(1-PHENYL-3-P-TOLYL-1H-PYRAZOL-4-YL)-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "KITGQDACUOFYQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H30FN3O2/c1-21-9-11-22(12-10-21)32-27(20-36(35-32)24-7-5-4-6-8-24)26-17-30(39)37(25-15-13-23(34)14-16-25)28-18-33(2,3)19-29(38)31(26)28/h4-16,20,26H,17-19H2,1-3H3", "smiles": "Cc1ccc(cc1)c2nn(cc2C3CC(=O)N(C4=C3C(=O)CC(C)(C)C4)c5ccc(F)cc5)c6ccccc6"}, {"compound_id": 3205253, "pref_name": "ATEVIRDINE", "inchikey": "UCPOMLWZWRTIAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3", "smiles": "CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1"}, {"compound_id": 3236188, "pref_name": "2-BUTYL-5-ETHYLTHIOPHENE", "inchikey": "ORAPMLHUSQJCQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16S/c1-3-5-6-10-8-7-9(4-2)11-10/h7-8H,3-6H2,1-2H3", "smiles": "CCCCC1=CC=C(S1)CC;CCCCc1sc(CC)cc1"}, {"compound_id": 3239135, "pref_name": "O-DESMETHYL GEFITINIB", "inchikey": "IFMMYZUUCFPEHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClFN4O3/c22-16-10-14(2-3-17(16)23)26-21-15-11-20(19(28)12-18(15)24-13-25-21)30-7-1-4-27-5-8-29-9-6-27/h2-3,10-13,28H,1,4-9H2,(H,24,25,26)", "smiles": "C(CN1CCOCC1)COc1cc2c(cc1O)ncnc2Nc1ccc(c(c1)Cl)F"}, {"compound_id": 3205401, "pref_name": "HEXYL (Z)-DOCOS-13-ENOATE", "inchikey": "BTCSWCWVQVIBDB-YPKPFQOOSA-N", "inchi": "InChI=1/C28H54O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28(29)30-27-25-8-6-4-2/h13-14H,3-12,15-27H2,1-2H3", "smiles": "O=C(OCCCCCC)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3250133, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(2-PHENYLETHYL)AMINO]-", "inchikey": "AOJCELGWFFJVFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N2O2/c33-29-23-13-7-8-14-24(23)30(34)28-26(32-20-18-22-11-5-2-6-12-22)16-15-25(27(28)29)31-19-17-21-9-3-1-4-10-21/h1-16,31-32H,17-20H2", "smiles": "O=C1c2c(cccc2)C(=O)c2c1c(NCCc1ccccc1)ccc2NCCc1ccccc1"}, {"compound_id": 3204834, "pref_name": "DIMETHYL 2,5-DIFLUOROTEREPHTHALATE", "inchikey": "YQOQOCUGIYCMRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8F2O4/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4H,1-2H3", "smiles": "COC(=O)c1cc(F)c(cc1F)C(=O)OC"}, {"compound_id": 3211657, "pref_name": "DISODIUM 1-AMINO-4-[[2-[[[4-CHLORO-6-(2-METHOXYETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]METHYL]-4-METHYL-5-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "LFSOWKOOFMYNOH-UHFFFAOYSA-L", "inchi": "InChI=1/C28H25ClN6O10S2.2Na/c1-13-9-14(12-31-27-33-26(29)34-28(35-27)45-8-7-44-2)17(10-19(13)46(38,39)40)32-18-11-20(47(41,42)43)23(30)22-21(18)24(36)15-5-3-4-6-16(15)25(22)37;;/h3-6,9-11,32H,7-8,12,30H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,31,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC=4C=C(C(=CC4CNC=5N=C(Cl)N=C(N5)OCCOC)C)S(=O)(=O)[O-]"}, {"compound_id": 3251815, "pref_name": "DECAHYDRO-2-ISOPROPENYL-8-METHYLAZULENE-4-METHYL ACETATE", "inchikey": "BMQJGVKRKKKNKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-11(2)15-8-16-12(3)6-5-7-14(17(16)9-15)10-19-13(4)18/h12,14-17H,1,5-10H2,2-4H3", "smiles": "CC1CCCC(COC(C)=O)C2CC(CC12)C(C)=C"}, {"compound_id": 3442194, "pref_name": "2-BUTYL-8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "PERIGIVRTQYQLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O4/c1-5-6-10-23-18(24)17-13(12(2)22-23)8-7-9-14(17)27-19-20-15(25-3)11-16(21-19)26-4/h7-9,11H,5-6,10H2,1-4H3", "smiles": "CCCCN1N=C(C)c2cccc(Oc3nc(OC)cc(OC)n3)c2C1=O"}, {"compound_id": 3446636, "pref_name": "2-BROMO-3-METHYL-N-(5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL)BUTANAMIDE", "inchikey": "WWYHTTNCALBQFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrF3N3OS/c1-3(2)4(9)5(16)13-7-15-14-6(17-7)8(10,11)12/h3-4H,1-2H3,(H,13,15,16)", "smiles": "CC(C)C(Br)C(=O)Nc1nnc(s1)C(F)(F)F"}, {"compound_id": 3243386, "pref_name": "4-(BROMOMETHYL)AZOBENZENE", "inchikey": "DFGWIAOSYURBRH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11BrN2/c14-10-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12/h1-9H,10H2", "smiles": "BrCC1=CC=C(N=NC=2C=CC=CC2)C=C1"}, {"compound_id": 3429955, "pref_name": "STIGMASTEROL", "inchikey": "HCXVJBMSMIARIN-PHZDYDNGSA-N", "inchi": "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1", "smiles": "CC[C@H](\\C=C\\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C"}, {"compound_id": 3255453, "pref_name": "6-METHYL COUMARIN", "inchikey": "FXFYOPQLGGEACP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3", "smiles": "Cc1ccc2oc(=O)ccc2c1"}, {"compound_id": 3248249, "pref_name": "BASIC VIOLET 2", "inchikey": "IPSIPYMEZZPCPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,23H,24-25H2,1-3H3/b23-19-", "smiles": "Cc1cc(ccc1N)C(=C2C=CC(=[NH2+])C(=C2)C)c3ccc(c(c3)C)N.[Cl-]"}, {"compound_id": 3193990, "pref_name": "COPROPORPHYRIN II", "inchikey": "PLEQQUFEIPMIHA-DBEIALILSA-N", "inchi": "InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-15-30-23(7-11-35(45)46)19(3)27(39-30)14-28-20(4)24(8-12-36(47)48)32(40-28)16-31-22(6-10-34(43)44)18(2)26(38-31)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13?,27-14-,28-14?,29-15-,30-15?,31-16?,32-16-", "smiles": "Cc1c(CCC(O)=O)c2[nH]c1cc3[nH]c(cc4nc(cc5nc(c2)c(CCC(O)=O)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C"}, {"compound_id": 3429235, "pref_name": "2,3-DIMETHOXY-12-[2-(4-METHYL-PIPERIDIN-1-YL)-ETHYL]-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE", "inchikey": "WCCVBYZDMZQENR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N3O5/c1-16-4-6-29(7-5-16)8-9-30-26-19-12-24-25(35-15-34-24)13-21(19)28-14-20(26)17-10-22(32-2)23(33-3)11-18(17)27(30)31/h10-14,16H,4-9,15H2,1-3H3", "smiles": "COc1cc2C(=O)N(CCN3CCC(C)CC3)c4c(cnc5cc6OCOc6cc45)c2cc1OC"}, {"compound_id": 3224983, "pref_name": "ETHYL 3,3-BIS(TERT-AMYLPEROXY)BUTYRATE", "inchikey": "NICWAKGKDIAMOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O6/c1-9-14(4,5)19-21-16(8,12-13(17)18-11-3)22-20-15(6,7)10-2/h9-12H2,1-8H3", "smiles": "CCOC(=O)CC(C)(OOC(C)(C)CC)OOC(C)(C)CC"}, {"compound_id": 3257148, "pref_name": "2,4-DIBROMO-1-FLUOROBENZENE", "inchikey": "MKHDDTWHDFVYDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3Br2F/c7-4-1-2-6(9)5(8)3-4/h1-3H", "smiles": "FC1=CC=C(Br)C=C1Br"}, {"compound_id": 3196279, "pref_name": "9-(2-CARBOXYLATOPHENYL)-3,6-BIS[(2,6-DIMETHYLPHENYL)AMINO]XANTHYLIUM", "inchikey": "YFJZSHKBOHBCST-UHFFFAOYSA-M", "inchi": "InChI=1/C36H30N2O3/c1-21-9-7-10-22(2)34(21)37-25-15-17-29-31(19-25)41-32-20-26(38-35-23(3)11-8-12-24(35)4)16-18-30(32)33(29)27-13-5-6-14-28(27)36(39)40/h5-20,37-38H,1-4H3", "smiles": "O=C([O-])C=1C=CC=CC1C=2C=3C=CC(=CC3[O+]=C4C=C(C=CC42)NC=5C(=CC=CC5C)C)NC=6C(=CC=CC6C)C"}, {"compound_id": 3231771, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4,8-DIHYDROXY-5-(METHYLAMINO)-", "inchikey": "NGNLGMGUWBMKHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)12-8(18)4-2-6(16)10(12)14(13)20/h2-5,17-19H,16H2,1H3", "smiles": "CNc1ccc(O)c2c1C(=O)c1c(c(N)ccc1O)C2=O"}, {"compound_id": 3200082, "pref_name": "SCHEMBL4081913", "inchikey": "CQEOXWCXSBFJMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28FN3O/c1-26-24(29)17-18-6-7-20-9-15-28(23(20)16-18)21-10-13-27(14-11-21)12-8-19-4-2-3-5-22(19)25/h2-7,9,15-16,21H,8,10-14,17H2,1H3,(H,26,29)", "smiles": "CN=C(Cc1ccc2ccn(C3CCN(CCc4ccccc4F)CC3)c2c1)O"}, {"compound_id": 3252971, "pref_name": "LUBELUZOLE", "inchikey": "OZFSWVOEXHGDES-INIZCTEOSA-N", "inchi": "InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1", "smiles": "CN(C1CCN(CC1)C[C@H](O)COc2ccc(F)c(F)c2)c3sc4ccccc4n3"}, {"compound_id": 3236540, "pref_name": "2,7-DIMETHYLOCTA-5(TRANS),7-DIENO-1,4-LACTONE", "inchikey": "BYSVXZRAUHFZDJ-SNAWJCMRSA-N", "inchi": "InChI=1S/C10H12O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-6,9H,1H2,2-3H3/b5-4+", "smiles": "CC(=C)/C=C/C1C=C(C)C(=O)O1"}, {"compound_id": 3229019, "pref_name": "9,10-ANTHRACENEDIONE, 1,4,5,8-TETRAAMINO-AR,AR-DIBROMO-", "inchikey": "UPFBCANRFNSDKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Br2N4O2/c15-9-10(16)12(20)8-7(11(9)19)13(21)5-3(17)1-2-4(18)6(5)14(8)22/h1-2H,17-20H2", "smiles": "Nc1c2C(=O)c3c(N)c(Br)c(Br)c(N)c3C(=O)c2c(N)cc1"}, {"compound_id": 3210595, "pref_name": "2,4-DIBENZYL-6-BROMO-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "YBZGYEZYYVYYCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrN3O2/c18-15-16(22)20(11-13-7-3-1-4-8-13)17(23)21(19-15)12-14-9-5-2-6-10-14/h1-10H,11-12H2", "smiles": "Brc1nn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O"}, {"compound_id": 2324011, "pref_name": "HYDROXYFLUTAMIDE", "inchikey": "YPQLFJODEKMJEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)", "smiles": "CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1"}, {"compound_id": 3243672, "pref_name": "2-ETHYL-2-[[2-(HYDROXYMETHYL)-2-(METHOXYMETHYL)BUTOXY]METHYL]PROPANE-1,3-DIOL", "inchikey": "QEQRZPQWKNGRII-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28O5/c1-4-12(6-14,7-15)10-18-11-13(5-2,8-16)9-17-3/h14-16H,4-11H2,1-3H3", "smiles": "OCC(CO)(COCC(CO)(COC)CC)CC"}, {"compound_id": 3236008, "pref_name": "CYCLOPENTANEMETHANOL, 1-AMINO-", "inchikey": "PDNZJLMPXLQDPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO/c7-6(5-8)3-1-2-4-6/h8H,1-5,7H2", "smiles": "[NH3+]C1(CO)CCCC1"}, {"compound_id": 3223350, "pref_name": "D-GAMMA-TOCOTRIENOL", "inchikey": "PTMZTTPJFDLIOR-HCCCIJMNSA-N", "inchi": "InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-37-53(12)38-36-50-39-51(54)48(10)49(11)52(50)55-53/h21,23,25,27,29,31,33,35,39,54H,13-20,22,24,26,28,30,32,34,36-38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+/t53-/m1/s1", "smiles": "CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)C)O"}, {"compound_id": 3221448, "pref_name": "ETHENE, ETHOXY-", "inchikey": "FJKIXWOMBXYWOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3", "smiles": "CCOC=C"}, {"compound_id": 3199971, "pref_name": "1,4-BIS(ALLYLOXY)BUTANE", "inchikey": "DOXPDQHPOSLLIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-7-11-9-5-6-10-12-8-4-2/h3-4H,1-2,5-10H2", "smiles": "C=CCOCCCCOCC=C"}, {"compound_id": 3449320, "pref_name": "RAC-ETHYL 4-(2-BENZYLHEXYLOXY)BENZOATE ", "inchikey": "MOWUBBASQFHKFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O3/c1-3-5-9-19(16-18-10-7-6-8-11-18)17-25-21-14-12-20(13-15-21)22(23)24-4-2/h6-8,10-15,19H,3-5,9,16-17H2,1-2H3", "smiles": "CCCCC(COc1ccc(cc1)C(=O)OCC)Cc2ccccc2"}, {"compound_id": 3429529, "pref_name": "(S)-2-(5-(3-(2-METHOXY-4-(4-METHOXYTHIAZOL-2-YL)PHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "YUWKOSPDHRFEEF-KRWDZBQOSA-N", "inchi": "InChI=1S/C25H27NO6S/c1-29-22-13-18(25-26-23(30-2)15-33-25)6-9-21(22)32-11-3-10-31-19-7-8-20-16(12-19)4-5-17(20)14-24(27)28/h6-9,12-13,15,17H,3-5,10-11,14H2,1-2H3,(H,27,28)/t17-/m0/s1", "smiles": "COc1csc(n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)c(OC)c2"}, {"compound_id": 3426804, "pref_name": "(7-METHOXY-5-METHYLIMIDAZO[1,2-A]PYRIMIDIN-2-YL)(PHENYL)METHANONE ", "inchikey": "OZJBUXJBGDOQII-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O2/c1-10-8-13(20-2)17-15-16-12(9-18(10)15)14(19)11-6-4-3-5-7-11/h3-9H,1-2H3", "smiles": "COc1cc(C)n2cc(nc2n1)C(=O)c3ccccc3"}, {"compound_id": 3225937, "pref_name": "MORPHOLINE, 4-[2,5-BIS(1-METHYLETHOXY)-4-NITROPHENYL]-", "inchikey": "QKOQWHQAZFRCQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O5/c1-11(2)22-15-10-14(18(19)20)16(23-12(3)4)9-13(15)17-5-7-21-8-6-17/h9-12H,5-8H2,1-4H3", "smiles": "CC(C)Oc1cc(N2CCOCC2)c(OC(C)C)cc1[N+](=O)[O-]"}, {"compound_id": 3209733, "pref_name": "ACETAMIDE, N,N'-(9,9',10,10'-TETRAHYDRO-9,9',10',10'-TETRAOXO[1,1'-BIANTHRACENE]-2,2'-DIYL)BIS-", "inchikey": "GDFOHGQLIJYMJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H20N2O6/c1-15(35)33-23-13-11-21-25(31(39)19-9-5-3-7-17(19)29(21)37)27(23)28-24(34-16(2)36)14-12-22-26(28)32(40)20-10-6-4-8-18(20)30(22)38/h3-14H,1-2H3,(H,33,35)(H,34,36)", "smiles": "CC(=O)Nc1ccc2C(=O)c3c(cccc3)C(=O)c2c1c1c(NC(=O)C)ccc2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3201763, "pref_name": "3,5-DIFLUOROBENZONITRILE", "inchikey": "CQXZSEXZQVKCHW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H", "smiles": "N#CC=1C=C(F)C=C(F)C1"}, {"compound_id": 3449682, "pref_name": "3,6-O,O-DIPROPIONYL-3-DETIGLOYL-2-HYDROXYISOSWIETENINE", "inchikey": "QABPOHCNJQYHAM-RLKOSCQPSA-N", "inchi": "InChI=1S/C33H42O11/c1-8-42-27(36)22(26(35)40-7)23-30(3,4)24(28(37)43-9-2)33(39)15-18-19(32(23,6)29(33)38)10-12-31(5)20(18)14-21(34)44-25(31)17-11-13-41-16-17/h11,13,15-16,19-20,22-25,39H,8-10,12,14H2,1-7H3/t19-,20-,22+,23-,24-,25-,31+,32+,33+/m0/s1", "smiles": "CCOC(=O)[C@H]([C@H]1C(C)(C)[C@H](C(=O)OCC)[C@]2(O)C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c5cocc5)[C@@]1(C)C2=O)C(=O)OC"}, {"compound_id": 3255727, "pref_name": "ANDROST-5-ENE-(3\u00df,17\u00df)-DIYL DIACETATE", "inchikey": "QXKRUGDXPWHXHL-UHFFFAOYSA-N", "inchi": "InChI=1/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(OC(=O)C)CCC34)C2(C)CC1)C"}, {"compound_id": 3215111, "pref_name": "BENZENESULFONIC ACID, 5-CHLORO-2,4-DINITRO-", "inchikey": "CMKHZJCLDSYCNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2O7S/c7-3-1-6(17(14,15)16)5(9(12)13)2-4(3)8(10)11/h1-2H,(H,14,15,16)", "smiles": "OS(=O)(=O)c1cc(Cl)c(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3234916, "pref_name": "TOLYLMERCURY ACETATE", "inchikey": "QQQFFLWYRHKKQG-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H7.C2H4O2.Hg/c1-7-5-3-2-4-6-7;1-2(3)4;/h3-6H,1H3;1H3,(H,3,4);/q;;+1/p-1", "smiles": "CC(=O)O[Hg]c1ccc(C)cc1"}, {"compound_id": 3205208, "pref_name": "BENZENE, 1-METHYL-4-(METHYLSULFONYL)-", "inchikey": "YYDNBUBMBZRNQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)C"}, {"compound_id": 2324450, "pref_name": "CH-1504 L-ISOMER", "inchikey": "NAWXUBYGYWOOIX-SFHVURJKSA-N", "inchi": "InChI=1S/C23H23N5O5/c1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17/h4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28)/t18-/m0/s1", "smiles": "C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O"}, {"compound_id": 3256242, "pref_name": "DISODIUM C-DECYL [4'-[(2-AMINO-8-HYDROXY-6-SULPHONATO-1-NAPHTHYL)AZO]-2,2'-DIMETHYL-5'-SULPHONATO[1,1'-BIPHENYL]-4-YL]CARBAMATE", "inchikey": "MEFYLQBIFUVBPY-LSCNFHHLSA-N", "inchi": "InChI=1S/C35H42N4O9S2/c1-4-5-6-7-8-9-10-11-16-48-35(41)37-25-13-14-27(22(2)17-25)28-21-32(50(45,46)47)30(18-23(28)3)38-39-34-29(36)15-12-24-19-26(49(42,43)44)20-31(40)33(24)34/h12-15,17-21,33,36,38H,4-11,16H2,1-3H3,(H,37,41)(H,42,43,44)(H,45,46,47)/b36-29?,39-34-", "smiles": "[Na+].[Na+].CCCCCCCCCCOC(=O)Nc1ccc(c(C)c1)c2cc(c(NNC3=C4C(=O)C=C(C=C4C=CC3=N)[S]([O-])(=O)=O)cc2C)[S]([O-])(=O)=O"}, {"compound_id": 2321999, "pref_name": "AXELOPRAN", "inchikey": "ATLYLVPZNWDJBW-KIHHCIJBSA-N", "inchi": "InChI=1S/C26H39N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32)/t21-,22+,23-,24-/m0/s1", "smiles": "NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1"}, {"compound_id": 3449173, "pref_name": "1-ALLYL-2-ETHOXY-3-METHOXYBENZENE", "inchikey": "DYTPYAVOVXDJGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-4-7-10-8-6-9-11(13-3)12(10)14-5-2/h4,6,8-9H,1,5,7H2,2-3H3", "smiles": "CCOc1c(CC=C)cccc1OC"}, {"compound_id": 3247679, "pref_name": "N-[2-(DIMETHYLAMINO)ETHYL]STEARAMIDE MONOHYDROCHLORIDE", "inchikey": "QVROVKYWXDCPTN-UHFFFAOYSA-N", "inchi": "InChI=1/C22H46N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24(2)3;/h4-21H2,1-3H3,(H,23,25);1H", "smiles": "Cl.O=C(NCCN(C)C)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3224570, "pref_name": "CAPROYLRESORCINOL", "inchikey": "SKUFHZAEFGZSQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-2-3-4-5-11(14)10-7-6-9(13)8-12(10)15/h6-8,13,15H,2-5H2,1H3", "smiles": "CCCCCC(=O)c1ccc(O)cc1O"}, {"compound_id": 3197074, "pref_name": "BENZYL 2-METHYLPROPANOATE", "inchikey": "UIKJRDSCEYGECG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "CC(C)C(=O)OCc1ccccc1"}, {"compound_id": 3429939, "pref_name": "CHLORANTRANILIPROLE", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl"}, {"compound_id": 3211745, "pref_name": "4-ISOPROPYLBENZYL CHLORIDE", "inchikey": "CYAKWEQUWJAHLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13Cl/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3", "smiles": "CC(C)c1ccc(CCl)cc1"}, {"compound_id": 3242162, "pref_name": "2,7,8-TRIMETHYL-2-(BETA-CARBOXYETHYL)-6-HYDROXYCHROMAN", "inchikey": "VMJQLPNCUPGMNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)", "smiles": "Cc1c(C)c2OC(C)(CCC(O)=O)CCc2cc1O"}, {"compound_id": 3453065, "pref_name": "1-(4-ACETYLPHENYL)-4-(2-NITROBENZYLIDENE)-2-METHYL-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "LLHOQDOAYGQDNZ-GZTJUZNOSA-N", "inchi": "InChI=1S/C19H15N3O4/c1-12(23)14-7-9-16(10-8-14)21-13(2)20-17(19(21)24)11-15-5-3-4-6-18(15)22(25)26/h3-11H,1-2H3/b17-11+", "smiles": "CC(=O)c1ccc(cc1)N2C(=N\\C(=C\\c3ccccc3[N+](=O)[O-])\\C2=O)C"}, {"compound_id": 2319994, "pref_name": "BEDORADRINE", "inchikey": "OANCEOSLKSTLTA-REWPJTCUSA-N", "inchi": "InChI=1S/C24H32N2O5/c1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27/h4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3/t20-,23-/m0/s1", "smiles": "CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2"}, {"compound_id": 3254596, "pref_name": "SODIUM PENTADECAFLUOROOCTANOATE", "inchikey": "LWHQXUODFPPQTL-UHFFFAOYSA-M", "inchi": "InChI=1/C8HF15O2.Na/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);/q;+1/p-1", "smiles": "[Na+].[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3436963, "pref_name": "METHYL 2-(HYDROXY(1H-PYRROL-2-YL)METHYL)OXIRANE-2-CARBOXYLATE", "inchikey": "PTDRTLGYZJMWGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4/c1-13-8(12)9(5-14-9)7(11)6-3-2-4-10-6/h2-4,7,10-11H,5H2,1H3", "smiles": "COC(=O)C1(CO1)C(O)c2ccc[nH]2"}, {"compound_id": 3222765, "pref_name": "3-(2-CHLOROETHYL)-2-METHYL-4H-PYRIDO(1,2-A)PYRIMIDIN-4-ONE", "inchikey": "LFTGLYCNMGGMKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-4,7H,5-6H2,1H3", "smiles": "Cc1c(CCCl)c(=O)n2ccccc2n1"}, {"compound_id": 3225379, "pref_name": "3-NITRO-L-TYROSINE", "inchikey": "FBTSQILOGYXGMD-LURJTMIESA-N", "inchi": "InChI=1/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)", "smiles": "O=C(O)C(N)CC1=CC=C(O)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3255026, "pref_name": "TIMOPRAZOLE", "inchikey": "HBDKFZNDMVLSHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3OS/c17-18(9-10-5-3-4-8-14-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,9H2,(H,15,16)", "smiles": "O=[S](Cc1ccccn1)c2[nH]c3ccccc3n2"}, {"compound_id": 3251373, "pref_name": "METHYL 4-CYANOBENZOATE", "inchikey": "KKZMIDYKRKGJHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3", "smiles": "COC(=O)c1ccc(cc1)C#N"}, {"compound_id": 3437482, "pref_name": "4-[4-PIPERIDIN-1-YL-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "LYRJFXRRSFURPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19F3N8O/c25-24(26,27)18-12-16(9-8-15(18)13-28)31-21-32-22(35-10-4-1-5-11-35)34-23(33-21)36-20-17-6-2-3-7-19(17)29-14-30-20/h2-3,6-9,12,14H,1,4-5,10-11H2,(H,31,32,33,34)", "smiles": "FC(F)(F)c1cc(Nc2nc(Oc3ncnc4ccccc34)nc(n2)N5CCCCC5)ccc1C#N"}, {"compound_id": 3435171, "pref_name": "3-(5-FLUORO-2,4-DINITROPHENYL)THIOPHENE", "inchikey": "LFEQYSUDOBIJJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5FN2O4S/c11-8-3-7(6-1-2-18-5-6)9(12(14)15)4-10(8)13(16)17/h1-5H", "smiles": "[O-][N+](=O)c1cc(c(cc1F)c2ccsc2)[N+](=O)[O-]"}, {"compound_id": 3253902, "pref_name": "TRISODIUM 4-(ACETYLAMINO)-5-HYDROXY-6-[[4-METHOXY-3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-1,7-DISULPHONATE", "inchikey": "VVKKUIVPYNYDPU-UHFFFAOYSA-K", "inchi": "InChI=1/C21H21N3O15S4.3Na/c1-11(25)22-14-4-6-16(41(29,30)31)13-10-18(42(32,33)34)20(21(26)19(13)14)24-23-12-3-5-15(38-2)17(9-12)40(27,28)8-7-39-43(35,36)37;;;/h3-6,9-10,26H,7-8H2,1-2H3,(H,22,25)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(C=2C=C(C(N=NC3=CC=C(OC)C(=C3)S(=O)(=O)CCOS(=O)(=O)[O-])=C(O)C12)S(=O)(=O)[O-])S(=O)(=O)[O-])C"}, {"compound_id": 3230452, "pref_name": "SKF 107457", "inchikey": "RDLCHWGKAXDQPM-FNKAFAPSSA-N", "inchi": "InChI=1S/C29H47N5O7/c1-9-11-20(35)14-22(36)32-23(15(2)3)26(37)33-24(16(4)5)29(40)41-21-13-10-12-17(6)25(21)34(27(38)18(7)30)28(39)19(8)31/h10,12-13,15-16,18-20,23-24,35H,9,11,14,30-31H2,1-8H3,(H,32,36)(H,33,37)/t18-,19-,20?,23-,24-/m0/s1", "smiles": "CCCC(O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)Oc1cccc(C)c1N(C(=O)[C@H](C)N)C(=O)[C@H](C)N"}, {"compound_id": 3203984, "pref_name": "C.I. VAT YELLOW 2", "inchikey": "GFFQNEGBFFGLQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H14N2O2S2/c31-23-18-12-14-20-26(34-28(30-20)16-9-5-2-6-10-16)22(18)24(32)17-11-13-19-25(21(17)23)33-27(29-19)15-7-3-1-4-8-15/h1-14H", "smiles": "O=C1c2ccc3nc(sc3c2C(=O)c2ccc3nc(sc3c12)c1ccccc1)c1ccccc1"}, {"compound_id": 3459981, "pref_name": "(2Z,4Z)-N-BENZYL-8-METHOXY-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "PMSYMCWYXVTZOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4OS/c1-24-16-7-8-17-14(10-16)9-15-12-21-23-19(25-18(15)22-17)20-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,23)", "smiles": "COc1ccc2nc3SC(=NN=Cc3cc2c1)NCc4ccccc4"}, {"compound_id": 3458536, "pref_name": "5-METHYL-6-(PHENYLTHIO)-1-PROPOXYPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "LANVWKVZDDGUOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O3S/c1-3-9-19-16-13(10(2)12(17)15-14(16)18)20-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,17,18)", "smiles": "CCCON1C(=O)NC(=O)C(=C1Sc2ccccc2)C"}, {"compound_id": 3434073, "pref_name": "WILFOSIDE 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"CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O"}, {"compound_id": 3255382, "pref_name": "(S-(R*,S*))-3-(3-CYCLOHEXYL-3-HYDROXYPROPYL)-2,5-DIOXOIMIDAZOLIDINE-4-HEPTANOIC ACID", "inchikey": "ZIDQIOZJEJFMOH-CVEARBPZSA-N", "inchi": "InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16+/m1/s1", "smiles": "O[C@@H](CCN1[C@H](CCCCCCC(O)=O)C(=O)NC1=O)C1CCCCC1"}, {"compound_id": 3238324, "pref_name": "2,5-DIETHYL-3,4-DIHYDRO-2H-PYRAN-2-METHANOL", "inchikey": "IHEGBLXFHBDDSW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-3-9-5-6-10(4-2,8-11)12-7-9/h7,11H,3-6,8H2,1-2H3", "smiles": "OCC1(OC=C(CC)CC1)CC"}, {"compound_id": 2126661, "pref_name": "ETRIPAMIL", "inchikey": "VAZNEHLGJGSQEL-MHZLTWQESA-N", "inchi": "InChI=1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t27-/m0/s1", "smiles": "COC(=O)c1cccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1"}, {"compound_id": 3433559, "pref_name": "3-(4-CHLOROPHENYLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "RGQHPTBFXHSNIL-DAFNUICNSA-N", "inchi": "InChI=1S/C22H31ClN4OS/c23-18-11-13-19(14-12-18)25-21-26-27-22(29-21)15-8-6-4-2-1-3-5-7-10-20(28)24-17-9-16-22/h11-14H,1-10,15-17H2,(H,24,28)/b25-21-", "smiles": "Clc1ccc(cc1)\\N=C\\2/SC3(CCCCCCCCCCC(=O)NCCC3)N=N2"}, {"compound_id": 3428385, "pref_name": "N-(4'-((3-BUTYL-1-(2-CHLORO-5-PROPIONAMIDOPHENYL)-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYL)-2-CHLOROBENZAMIDE ", "inchikey": "CFMUZUVRPWGTOR-UHFFFAOYSA-N", "inchi": 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"pref_name": "5-AMINO-4-HYDROXY-3-[[2-METHOXY-5-METHYL-4-[[8-[(PHENYLSULPHONYL)OXY]-3,6-DISULPHO-1-NAPHTHYL]AZO]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "ZATSCOAQBZUOPT-UHFFFAOYSA-N", "inchi": "InChI=1/C34H27N5O17S5/c1-17-8-26(37-39-33-30(60(50,51)52)12-19-11-21(57(41,42)43)13-24(35)31(19)34(33)40)28(55-2)16-25(17)36-38-27-14-22(58(44,45)46)9-18-10-23(59(47,48)49)15-29(32(18)27)56-61(53,54)20-6-4-3-5-7-20/h3-16,40H,35H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)", "smiles": "O=S(=O)(O)C=1C=C(N=NC=2C=C(OC)C(N=NC3=C(O)C4=C(N)C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)=CC2C)C5=C(OS(=O)(=O)C=6C=CC=CC6)C=C(C=C5C1)S(=O)(=O)O"}, {"compound_id": 3243575, "pref_name": "SOM 1122", "inchikey": "KOTMQCNDGLTIHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24FN3O2/c1-20(2,9-10-24-13-22-17-5-3-4-6-18(17)24)23-12-19(26)15-8-7-14(25)11-16(15)21/h3-8,11,13,19,23,25-26H,9-10,12H2,1-2H3", "smiles": "CC(C)(CCn1cnc2ccccc12)NCC(O)c3ccc(O)cc3F"}, {"compound_id": 3443894, "pref_name": "NICOTINIC ACID(4-FLUORO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "FTCSKDYYNCPRRG-LZYBPNLTSA-N", "inchi": "InChI=1S/C13H10FN3O/c14-12-5-3-10(4-6-12)8-16-17-13(18)11-2-1-7-15-9-11/h1-9H,(H,17,18)/b16-8+", "smiles": "Fc1ccc(\\C=N\\NC(=O)c2cccnc2)cc1"}, {"compound_id": 3216765, "pref_name": "INDAN-5-AMINE", "inchikey": "LEWZOBYWGWKNCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3,10H2", "smiles": "Nc1cc2c(CCC2)cc1"}, {"compound_id": 3455296, "pref_name": "2-(CHLOROMETHYL)-1-(4-CHLOROPHENYLSULFONYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "ALYJYYYQSKNUDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2N2O2S/c15-9-14-17-12-3-1-2-4-13(12)18(14)21(19,20)11-7-5-10(16)6-8-11/h1-8H,9H2", "smiles": "ClCc1nc2ccccc2n1S(=O)(=O)c3ccc(Cl)cc3"}, {"compound_id": 3239591, "pref_name": "CARBADOX", "inchikey": "OVGGLBAWFMIPPY-WUXMJOGZSA-N", "inchi": "InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6+", "smiles": "COC(=O)N/N=C/C1=[N+](C2=CC=CC=C2[N+](=C1)[O-])[O-]"}, {"compound_id": 3237254, "pref_name": "NIFLUMIC ACID MET 14 -314", "inchikey": "YBBNMJWBXPROBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N2O4/c14-13(15,16)6-3-7(5-8(19)4-6)17-11-9(12(21)22)1-2-10(20)18-11/h1-5,19H,(H,21,22)(H2,17,18,20)", "smiles": "FC(F)(c1cc(Nc2nc(O)ccc2C(O)=O)cc(O)c1)F"}, {"compound_id": 3455391, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-METHYLPYRAZOLO[1,5-A]PYRIMIDINE-3-SULFONAMIDE", "inchikey": "SCGYXPPCPDQIBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N7O5S/c1-8-11(12-15-5-4-6-21(12)19-8)27(23,24)20-14(22)18-13-16-9(25-2)7-10(17-13)26-3/h4-7H,1-3H3,(H2,16,17,18,20,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C)nn3cccnc23)n1"}, {"compound_id": 3432320, "pref_name": "20ALPHA-HYDROXYTINGENONE", "inchikey": "LLINHWDEBZOLGN-UNQYGWCUSA-N", "inchi": "InChI=1S/C28H36O4/c1-16-17-7-8-20-25(3,18(17)13-19(29)23(16)31)10-12-27(5)21-14-28(6,32)22(30)15-24(21,2)9-11-26(20,27)4/h7-8,13,21,31-32H,9-12,14-15H2,1-6H3/t21-,24+,25+,26-,27+,28+/m1/s1", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@](C)(O)C(=O)C[C@]5(C)CC[C@]34C"}, {"compound_id": 3237024, "pref_name": "TESTOSTERONE 3-CYCLOHEXYLPROPIONATE", "inchikey": "HFFZTSFKTLANED-FEZCWRLCSA-N", "inchi": "InChI=1/C28H42O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h18-19,22-25H,3-17H2,1-2H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)CCC5CCCCC5"}, {"compound_id": 3224224, "pref_name": "(R)-((ALLYLOXY)CARBONYLAMINO)(4-HYDROXYPHENYL)ACETIC ACID", "inchikey": "QOXGDQIXNKKWHC-SNVBAGLBSA-N", "inchi": "InChI=1S/C12H13NO5/c1-2-7-18-12(17)13-10(11(15)16)8-3-5-9(14)6-4-8/h2-6,10,14H,1,7H2,(H,13,17)(H,15,16)/t10-/m0/s1", "smiles": "OC(=O)C(NC(=O)OCC=C)c1ccc(O)cc1"}, {"compound_id": 3429141, "pref_name": "3-[1-(2-DIMETHYLAMINO-ETHYL)-1H-INDOL-3-YL]-4-PHENYLAMINO-PYRROLE-2,5-DIONE ", "inchikey": "QJNCQEBQJXYHQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O2/c1-25(2)12-13-26-14-17(16-10-6-7-11-18(16)26)19-20(22(28)24-21(19)27)23-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H2,23,24,27,28)", "smiles": "CN(C)CCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c4ccccc14"}, {"compound_id": 3256196, "pref_name": "1,1'-(1,1',8,8'-TETRAHYDROXY-6,6'-DIMETHYL[2,2'-BINAPHTHALENE]-7,7'-DIYL)DI(ETHAN-1-ONE)", "inchikey": "GCLHKQZTLUKUTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3", "smiles": "CC1=C(C(=C2C(=C1)C=CC(=C2O)C3=C(C4=C(C(=C(C=C4C=C3)C)C(=O)C)O)O)O)C(=O)C"}, {"compound_id": 3452677, "pref_name": "2-(4-(1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)VINYL)BENZAMIDO)ETHYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE", "inchikey": "XHLUNCAKKIKKLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H56N2O4/c1-30-27-39-41(48(9,10)24-23-46(39,5)6)29-37(30)31(2)32-11-13-33(14-12-32)42(51)49-25-26-54-44(53)35-17-15-34(16-18-35)43(52)50-36-19-20-38-40(28-36)47(7,8)22-21-45(38,3)4/h11-20,27-29H,2,21-26H2,1,3-10H3,(H,49,51)(H,50,52)", "smiles": "Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)NCCOC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C"}, {"compound_id": 3444900, "pref_name": "(1-(3,5-DIMETHYLISOXAZOL-4-YLSULFONYL)PIPERIDIN-4-YL)DIPHENYLMETHANOL", "inchikey": "LBYULFCHJYLECV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N2O4S/c1-17-22(18(2)29-24-17)30(27,28)25-15-13-21(14-16-25)23(26,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21,26H,13-16H2,1-2H3", "smiles": "Cc1onc(C)c1S(=O)(=O)N2CCC(CC2)C(O)(c3ccccc3)c4ccccc4"}, {"compound_id": 3225054, "pref_name": "3,5-DIFLUOROPHENOL", "inchikey": "HJSSBIMVTMYKPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4F2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H", "smiles": "Oc1cc(F)cc(F)c1"}, {"compound_id": 3224308, "pref_name": "3,7-DIMETHYLOCTA-1,6-DIEN-3-YL HEXANOATE", "inchikey": "ALKCLFLTXBBMMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3", "smiles": "CCCCCC(=O)OC(C)(CCC=C(C)C)C=C"}, {"compound_id": 3247438, "pref_name": "(Z,Z)-HEPTADECA-1,8,11-TRIENE", "inchikey": "XFZBIINLEPBMDY-NERFDCTISA-N", "inchi": "InChI=1/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,12,14-15,17H,1,4-11,13,16H2,2H3", "smiles": "C=CCCCCCC=CCC=CCCCCC"}, {"compound_id": 3458759, "pref_name": "3-METHYL-9-METHOXY-5-(4-CHLOROPHENYL)-2-(2,4-DIMETHOXYPHENYL)-PYRIMIDO [4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "HVFDOWJXUDLIJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22ClN3O4/c1-15-29-26-24(27(32)31(15)22-12-10-19(34-3)14-23(22)35-4)20-13-18(33-2)9-11-21(20)30-25(26)16-5-7-17(28)8-6-16/h5-14H,1-4H3", "smiles": "COc1ccc(N2C(=Nc3c(nc4ccc(OC)cc4c3C2=O)c5ccc(Cl)cc5)C)c(OC)c1"}, {"compound_id": 3431227, "pref_name": "4-(3-(4-FLUOROPHENYL)-1H-INDOL-2-YL)BENZENESULFONAMIDE", "inchikey": "JFRLRVQACQEDEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15FN2O2S/c21-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)23-20(19)14-7-11-16(12-8-14)26(22,24)25/h1-12,23H,(H2,22,24,25)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2c4ccc(F)cc4"}, {"compound_id": 3232913, "pref_name": "PASPALININE", "inchikey": "BPTIXFRJAOKMRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3", "smiles": "CC1(C)OC23CCC4(C)C5(C)C(CC6=C5NC5=CC=CC=C65)CCC4(O)C2=CC(=O)C1O3"}, {"compound_id": 2127992, "pref_name": "RALOXIFENE", "inchikey": "GZUITABIAKMVPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2", "smiles": "O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"}, {"compound_id": 3439227, "pref_name": "7-(4-DIMETHYLAMINO-6-{4-[(4-NITRO-BENZYLIDENE)-AMINO]-PHENYLAMINO}-[1,3,5]TRIAZIN-2-YLOXY)-4-METHYL-CHROMEN-2-ONE", "inchikey": "ZMAIOFSEBJAWEE-MUFRIFMGSA-N", "inchi": "InChI=1S/C28H23N7O5/c1-17-14-25(36)40-24-15-22(12-13-23(17)24)39-28-32-26(31-27(33-28)34(2)3)30-20-8-6-19(7-9-20)29-16-18-4-10-21(11-5-18)35(37)38/h4-16H,1-3H3,(H,30,31,32,33)/b29-16+", "smiles": "CN(C)c1nc(Nc2ccc(cc2)\\N=C\\c3ccc(cc3)[N+](=O)[O-])nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n1"}, {"compound_id": 3243716, "pref_name": "1,3-NAPHTHALENEDIOL", "inchikey": "XOOMNEFVDUTJPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H", "smiles": "Oc1cc(O)c2ccccc2c1"}, {"compound_id": 3427939, "pref_name": "N-HYDROXY-3-(4-(PHENYLSULFONAMIDO)PHENYL)PROPANAMIDE ", "inchikey": "UDTWOBDYINGQOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O4S/c18-15(16-19)11-8-12-6-9-13(10-7-12)17-22(20,21)14-4-2-1-3-5-14/h1-7,9-10,17,19H,8,11H2,(H,16,18)", "smiles": "ONC(=O)CCc1ccc(NS(=O)(=O)c2ccccc2)cc1"}, {"compound_id": 3198275, "pref_name": "BARIUM BIS(2-ETHYLHEXANOATE)", "inchikey": "VJFFDDQGMMQGTQ-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H16O2.Ba/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2", "smiles": "[Ba+2].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O"}, {"compound_id": 3256541, "pref_name": "N-ETHYL-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-PENTADECAFLUORO-N-[3-(TRIMETHOXYSILYL)PROPYL]HEPTANE-1-SULPHONAMIDE", "inchikey": "SKFXNBMYNHVVJU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20F15NO5SSi/c1-5-31(7-6-8-38(34-2,35-3)36-4)37(32,33)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h5-8H2,1-4H3", "smiles": "O=S(=O)(N(CC)CCC[Si](OC)(OC)OC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3458636, "pref_name": "6-[(E)-2-(FURAN-2-YL)ETHENYL]-4-[(E)(4-NITROBENZYLIDENE)AMINO]-3-THIOXO-3,4-DIHYDRO-1,2,4-TRIAZIN-5(2H)-ONE", "inchikey": "BHGISCXGRXLPCJ-QFKQOMIPSA-N", "inchi": "InChI=1S/C16H11N5O4S/c22-15-14(8-7-13-2-1-9-25-13)18-19-16(26)20(15)17-10-11-3-5-12(6-4-11)21(23)24/h1-10H,(H,19,26)/b8-7+,17-10+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\N2C(=S)NN=C(\\C=C\\c3occc3)C2=O)cc1"}, {"compound_id": 3257487, "pref_name": "2-PROPENAL, 3-(1,3-BENZODIOXOL-5-YL)-2-METHYL-", "inchikey": "VLNPUVFEUOBXDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-6H,7H2,1H3/b8-4-", "smiles": "C/C(=C/c1cc2c(OCO2)cc1)/C=O"}, {"compound_id": 3240882, "pref_name": "ALLOMETHADIONE", "inchikey": "XWZXRENCCHMZNF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO3/c1-3-4-8-6(9)5(2)11-7(8)10/h3,5H,1,4H2,2H3", "smiles": "O=C1OC(C(=O)N1CC=C)C"}, {"compound_id": 3254568, "pref_name": "RAUBASINE", "inchikey": "GRTOGORTSDXSFK-XJTZBENFSA-N", "inchi": "InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1", "smiles": "COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12"}, {"compound_id": 3212638, "pref_name": "1,2,3,4,7,8-HEXACHLORODIBENZOFURAN ( 1,2,3,4,7,8-HXCDF)", "inchikey": "LVYBAQIVPKCOEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H", "smiles": "ClC1=CC2=C(C=C1Cl)C1=C(O2)C(Cl)=C(Cl)C(Cl)=C1Cl"}, {"compound_id": 3210870, "pref_name": "2-PROPYLVALERONITRILE", "inchikey": "YCBOPMITSGZJDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N/c1-3-5-8(7-9)6-4-2/h8H,3-6H2,1-2H3", "smiles": "CCCC(CCC)C#N"}, {"compound_id": 3453205, "pref_name": "3-(2-(TRIFLUOROMETHYL)BENZYL)-5-(PYRIDINE-4-YL)-1,3,4-OXADIAZOLE-2(3H)THIONE", "inchikey": "HZTOKRRHEFQHOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18F3N5OS/c20-19(21,22)15-3-1-2-4-16(15)26-11-9-25(10-12-26)13-27-18(29)28-17(24-27)14-5-7-23-8-6-14/h1-8H,9-13H2", "smiles": "FC(F)(F)c1ccccc1N2CCN(CN3N=C(OC3=S)c4ccncc4)CC2"}, {"compound_id": 3236907, "pref_name": "TRIOCTYLPHOSPHINE OXIDE", "inchikey": "ZMBHCYHQLYEYDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3", "smiles": "CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 2320582, "pref_name": "DACTOLISIB", "inchikey": "JOGKUKXHTYWRGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3", "smiles": "Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21"}, {"compound_id": 3236058, "pref_name": "1,3-PROPANEDIOL, 2-AMINO-2-METHYL-", "inchikey": "UXFQFBNBSPQBJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3", "smiles": "CC(N)(CO)CO"}, {"compound_id": 3238170, "pref_name": "4-BROMO-2-CHLOROANISOLE", "inchikey": "FPIQNBOUYZLESW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrClO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3", "smiles": "COc1c(Cl)cc(Br)cc1"}, {"compound_id": 3245832, "pref_name": "ETHYL 3-HYDROXY-3-METHYLBUTYRATE", "inchikey": "HKEDUIGHSRRIKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-4-10-6(8)5-7(2,3)9/h9H,4-5H2,1-3H3", "smiles": "CCOC(=O)CC(C)(C)O"}, {"compound_id": 3211057, "pref_name": "PHENYLACETALDEHYDE DIISOBUTYL ACETAL", "inchikey": "IORFKGJOBOCHPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-13(2)11-17-16(18-12-14(3)4)10-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3", "smiles": "CC(C)COC(Cc1ccccc1)OCC(C)C"}, {"compound_id": 3440609, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-2-ISOPROPYL-6-(4-CHLOROPHENYL)-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "JYNRSCACKGPNLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H50Cl2F2N6O2S2/c1-30(2)62-46(34-9-17-38(56)18-10-34)48-50(58-62)60(40-21-13-36(54)14-22-40)52(66-48)42-28-32(7-25-44(42)64-5)27-33-8-26-45(65-6)43(29-33)53-61(41-23-15-37(55)16-24-41)51-49(67-53)47(63(59-51)31(3)4)35-11-19-39(57)20-12-35/h7-26,28-31,46-49,52-53H,27H2,1-6H3", "smiles": "COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(N=C4N3c5ccc(Cl)cc5)C(C)C)c6ccc(F)cc6)cc1C7SC8C(N(N=C8N7c9ccc(Cl)cc9)C(C)C)c%10ccc(F)cc%10"}, {"compound_id": 3434792, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL BENZOATE", "inchikey": "OLHPUSQRDCTRLG-PLMTUMEDSA-N", "inchi": "InChI=1S/C21H20O5/c1-13-16(25-19(22)14-6-4-3-5-7-14)8-10-21(2)17(13)20(23)26-18(21)15-9-11-24-12-15/h3-7,9,11-12,16,18H,8,10H2,1-2H3/t16-,18+,21-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)c4ccccc4"}, {"compound_id": 2324582, "pref_name": "PF-5212372", "inchikey": "HWNIPKHEEVNHMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H38ClF3N2O6S2/c43-33-18-21-38-36(27-33)35(24-26-55(51,52)34-19-15-29(16-20-34)17-22-40(49)50)39(48(38)41(30-9-3-1-4-10-30)31-11-5-2-6-12-31)23-25-47-56(53,54)28-32-13-7-8-14-37(32)42(44,45)46/h1-16,18-21,27,41,47H,17,22-26,28H2,(H,49,50)", "smiles": "O=C(O)CCc1ccc(S(=O)(=O)CCc2c(CCNS(=O)(=O)Cc3ccccc3C(F)(F)F)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1"}, {"compound_id": 3122855, "pref_name": "DEFOSLIMOD", "inchikey": "GOWLTLODGKPXMN-MWJFIXGVSA-N", "inchi": "InChI=1S/C52H100N2O20P2/c1-4-7-10-13-16-19-22-25-28-31-38(56)34-42(57)53-45-48(61)47(60)41(72-52(45)74-76(66,67)68)37-69-51-46(49(62)50(40(36-55)71-51)73-75(63,64)65)54-43(58)35-39(32-29-26-23-20-17-14-11-8-5-2)70-44(59)33-30-27-24-21-18-15-12-9-6-3/h38-41,45-52,55-56,60-62H,4-37H2,1-3H3,(H,53,57)(H,54,58)(H2,63,64,65)(H2,66,67,68)/t38-,39-,40-,41-,45-,46-,47-,48-,49-,50-,51-,52-/m1/s1", "smiles": "CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O"}, {"compound_id": 3228019, "pref_name": "DIETHYL AZODIFORMATE", "inchikey": "FAMRKDQNMBBFBR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10N2O4/c1-3-11-5(9)7-8-6(10)12-4-2/h3-4H2,1-2H3", "smiles": "O=C(N=NC(=O)OCC)OCC"}, {"compound_id": 3203361, "pref_name": "METHYL NONENOATE", "inchikey": "ZWNPUELCBZVMDA-CMDGGOBGSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8+", "smiles": "CCCCCC/C=C/C(=O)OC"}, {"compound_id": 3459932, "pref_name": "4-AMINO-N-((3-(4-FLUOROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "NANQVIDDZKUDHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17FN4O3S/c22-14-5-9-16(10-6-14)26-20(25-19-4-2-1-3-18(19)21(26)27)13-24-30(28,29)17-11-7-15(23)8-12-17/h1-12,24H,13,23H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccc(F)cc4"}, {"compound_id": 3444965, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[3-[4-[N-(6-METHOXYPYRIDAZINE-3-YL)AMNO]SULFONYL]PHENYLAMINO]PROPYLPIPERAZINE", "inchikey": "XCYIYXBXBXMXBY-WJOKGBTCSA-N", "inchi": "InChI=1S/C31H35ClN6O3S/c1-41-30-17-16-29(34-35-30)36-42(39,40)28-14-12-27(13-15-28)33-18-5-19-37-20-22-38(23-21-37)31(24-6-3-2-4-7-24)25-8-10-26(32)11-9-25/h2-4,6-17,31,33H,5,18-23H2,1H3,(H,34,36)/t31-/m1/s1", "smiles": "COc1ccc(NS(=O)(=O)c2ccc(NCCCN3CCN(CC3)[C@H](c4ccccc4)c5ccc(Cl)cc5)cc2)nn1"}, {"compound_id": 3249356, "pref_name": "2,3,7-TRICHLORODIBENZO-P-DIOXIN", "inchikey": "ZSIZNEVHVVRPFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O2/c13-6-1-2-9-10(3-6)17-12-5-8(15)7(14)4-11(12)16-9/h1-5H", "smiles": "ClC1=CC=C2OC3=CC(Cl)=C(Cl)C=C3OC2=C1;Clc1ccc2Oc3cc(Cl)c(Cl)cc3Oc2c1"}, {"compound_id": 3195568, "pref_name": "N-(2-HYDROXYPROPYL)HEXANAMIDE", "inchikey": "WEJHDPCZRFVRCX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO2/c1-3-4-5-6-9(12)10-7-8(2)11/h8,11H,3-7H2,1-2H3,(H,10,12)", "smiles": "O=C(NCC(O)C)CCCCC"}, {"compound_id": 3259246, "pref_name": "TETRACOSYL METHACRYLATE", "inchikey": "XGCXMZWJYZLXQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-28(29)27(2)3/h2,4-26H2,1,3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3436600, "pref_name": "N-(6-CHLOROBENZOTHIAZOL-2-YL)-2-(4-CHLOROPHENYLAMINO)ACETAMIDE", "inchikey": "RCYLLNPETNFKNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2N3OS/c16-9-1-4-11(5-2-9)18-8-14(21)20-15-19-12-6-3-10(17)7-13(12)22-15/h1-7,18H,8H2,(H,19,20,21)", "smiles": "Clc1ccc(NCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1"}, {"compound_id": 3195409, "pref_name": "12-METHOXYIBOGAMINE", "inchikey": "HSIBGVUMFOSJPD-CFDPKNGZSA-N", "inchi": "InChI=1/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3", "smiles": "O(C=1C=CC=2NC3=C(C2C1)CCN4CC5CC3C4C(CC)C5)C"}, {"compound_id": 3439640, "pref_name": "6-[2-(4-METHOXYPHENYL)-4-OXO-THIAZOLIDINE-3-YL]-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1HPYRROLIZINE-7-CARBONITRILE", "inchikey": "PINAJUQPQQSAFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N4O4S/c1-29-16-6-4-15(5-7-16)21-26(19(27)14-31-21)20-17(13-23)18-3-2-8-25(18)22(20,28)24-9-11-30-12-10-24/h4-7,20-21,28H,2-3,8-12,14H2,1H3", "smiles": "COc1ccc(cc1)C2SCC(=O)N2C3C(=C4CCCN4C3(O)N5CCOCC5)C#N"}, {"compound_id": 3194836, "pref_name": "3-(CHLOROMETHYL)-HEPTANE", "inchikey": "WLVCBAMXYMWGLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3", "smiles": "CCCCC(CC)CCl"}, {"compound_id": 3455365, "pref_name": "2,6-DIFLUORO-N-(4-(1,1,2,2-TETRAFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "WNUCTOGEMORFBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10F6N2O4S/c17-10-2-1-3-11(18)12(10)13(25)24-15(26)23-8-4-6-9(7-5-8)29(27,28)16(21,22)14(19)20/h1-7,14H,(H2,23,24,25,26)", "smiles": "FC(F)C(F)(F)S(=O)(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3439765, "pref_name": "N-DIHYDROCAFFEOYL SEROTONIN", "inchikey": "PMGKIXZONNHJMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4/c22-14-3-4-16-15(10-14)13(11-21-16)7-8-20-19(25)6-2-12-1-5-17(23)18(24)9-12/h1,3-5,9-11,21-24H,2,6-8H2,(H,20,25)", "smiles": "Oc1ccc2[nH]cc(CCNC(=O)CCc3ccc(O)c(O)c3)c2c1"}, {"compound_id": 3200309, "pref_name": "PREDNYLIDENE [INN:BAN:DCF]", "inchikey": "WSVOMANDJDYYEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3", "smiles": "CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CC(=C)C2(O)C(=O)CO"}, {"compound_id": 3436066, "pref_name": "3-(4-OXO-3,4-DIHYDRO-QUINAZOLIN-2-YLMETHYL)-5,5-DIPHENYL-IMIDAZOLIDINE-2,4-DIONE", "inchikey": "HUYNGOOCWDAQQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N4O3/c29-21-18-13-7-8-14-19(18)25-20(26-21)15-28-22(30)24(27-23(28)31,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H,15H2,(H,27,31)(H,25,26,29)", "smiles": "O=C1NC(C(=O)N1CC2=Nc3ccccc3C(=O)N2)(c4ccccc4)c5ccccc5"}, {"compound_id": 3211408, "pref_name": "2,2'-(2,5-THIOPHENEDIYL)BIS[5-(1,1-DIMETHYLETHYL)BENZOXAZOLE]", "inchikey": "AIXZBGVLNVRQSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3", "smiles": "CC(C)(C)c1ccc2oc(nc2c1)-c1ccc(s1)-c1nc2cc(ccc2o1)C(C)(C)C"}, {"compound_id": 3443538, "pref_name": "4-NITROBENZOIC ACID ETHYL ESTER", "inchikey": "PHWSCBWNPZDYRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3250171, "pref_name": "3,4,5,6-TETRACHLOROGUAIACOL", "inchikey": "YZZVKLJKDFFSFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl4O2/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h12H,1H3", "smiles": "COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3221826, "pref_name": "STYRENE", "inchikey": "PPBRXRYQALVLMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2", "smiles": "C=CC1=CC=CC=C1"}, {"compound_id": 3242037, "pref_name": "ACETIC ACID, AZIDO-, ETHYL ESTER", "inchikey": "HVJJYOAPXBPQQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N3O2/c1-2-9-4(8)3-6-7-5/h2-3H2,1H3", "smiles": "CCOC(=O)CN=[N+]=[N-]"}, {"compound_id": 3457408, "pref_name": "(E)-2-CYANO-3-(4-(PIPERIDIN-1-YL)PHENYL-N-(1,3,4-THIADIAZOL-2-YL)ACRYLAMIDE", "inchikey": "FBWMKUWAZCIRGE-GXDHUFHOSA-N", "inchi": "InChI=1S/C17H17N5OS/c18-11-14(16(23)20-17-21-19-12-24-17)10-13-4-6-15(7-5-13)22-8-2-1-3-9-22/h4-7,10,12H,1-3,8-9H2,(H,20,21,23)/b14-10+", "smiles": "O=C(Nc1nncs1)\\C(=C\\c2ccc(cc2)N3CCCCC3)\\C#N"}, {"compound_id": 3447708, "pref_name": "CHLOROPHTHALIUM", "inchikey": "MJQBFSWPMMHVSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2", "smiles": "Clc1ccc(cc1)N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 2125445, "pref_name": "THIAMYLAL SODIUM", "inchikey": "LYZGJWXNOGIVQA-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H18N2O2S.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1", "smiles": "C=CCC1(C(C)CCC)C(=O)[N-]C(=S)NC1=O.[Na+]"}, {"compound_id": 3210312, "pref_name": "9(10H)-ANTHRACENONE, 10-(10-OXO-9(10H)-ANTHRACENYLIDENE)-", "inchikey": "MGRRGKWPEVFJSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16O2/c29-27-21-13-5-1-9-17(21)25(18-10-2-6-14-22(18)27)26-19-11-3-7-15-23(19)28(30)24-16-8-4-12-20(24)26/h1-16H", "smiles": "O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3c2cccc3)c2c1cccc2"}, {"compound_id": 3459190, "pref_name": "4-(1H-INDOLE-2-CARBONYL)-1-(2-(THIOPHEN-2-YL)ETHYL)PIPERAZINE-2,6-DIONE", "inchikey": "AIWSKTANSQIYQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N3O3S/c23-17-11-21(12-18(24)22(17)8-7-14-5-3-9-26-14)19(25)16-10-13-4-1-2-6-15(13)20-16/h1-6,9-10,20H,7-8,11-12H2", "smiles": "O=C(N1CC(=O)N(CCc2cccs2)C(=O)C1)c3cc4ccccc4[nH]3"}, {"compound_id": 3447701, "pref_name": "METHYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-4-FLUOROBENZOATE", "inchikey": "TVVAAEQESZNLKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClFNO4/c1-23-16(22)10-6-13(12(18)7-11(10)17)19-14(20)8-4-2-3-5-9(8)15(19)21/h6-7H,2-5H2,1H3", "smiles": "COC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl"}, {"compound_id": 3210065, "pref_name": "BUTANAMIDE, N-(5-CHLORO-2-METHOXYPHENYL)-3-OXO-", "inchikey": "HSGGSKCDDPPKMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNO3/c1-7(14)5-11(15)13-9-6-8(12)3-4-10(9)16-2/h3-4,6H,5H2,1-2H3,(H,13,15)", "smiles": "COc1ccc(Cl)cc1NC(=O)CC(C)=O"}, {"compound_id": 3224408, "pref_name": "CICLOXOLONE", "inchikey": "IPIHZIYZLLMCRF-OLYGVESYSA-N", "inchi": "InChI=1S/C38H56O7/c1-33(2)27-12-15-38(7)29(36(27,5)14-13-28(33)45-31(42)23-11-9-8-10-22(23)30(40)41)26(39)20-24-25-21-35(4,32(43)44)17-16-34(25,3)18-19-37(24,38)6/h20,22-23,25,27-29H,8-19,21H2,1-7H3,(H,40,41)(H,43,44)/t22-,23+,25+,27?,28-,29+,34+,35+,36-,37+,38+/m0/s1", "smiles": "CC1(C)[C@H](CC[C@@]2(C)C1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@H]5C[C@@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)OC(=O)[C@@H]6CCCC[C@@H]6C(O)=O"}, {"compound_id": 3224702, "pref_name": "KONINGININ E", "inchikey": "INHVGPIPHZJQOP-ZNMIVQPWSA-N", "inchi": "InChI=1S/C16H26O4/c1-2-3-4-5-6-13(18)15-10-7-11-12(17)8-9-14(19)16(11)20-15/h13-15,18-19H,2-10H2,1H3/t13-,14+,15-/m0/s1", "smiles": "CCCCCC[C@@H]([C@@H]1CCC2=C(O1)[C@@H](CCC2=O)O)O"}, {"compound_id": 3241581, "pref_name": "9H-CARBAZOLE, 3-[(2-CHLORO-4-NITROPHENYL)AZO]-", "inchikey": "SZVQEOMBVJZINC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11ClN4O2/c19-15-10-12(23(24)25)6-8-18(15)22-21-11-5-7-17-14(9-11)13-3-1-2-4-16(13)20-17/h1-10,20H/b22-21+", "smiles": "[O-][N+](=O)c1cc(Cl)c(cc1)N=Nc1cc2c([nH]c3ccccc23)cc1"}, {"compound_id": 3194985, "pref_name": "CYCLOHEXYL MERCAPTOACETATE", "inchikey": "DHQYDHVETSVMKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2S/c9-8(6-11)10-7-4-2-1-3-5-7/h7,11H,1-6H2", "smiles": "SCC(=O)OC1CCCCC1"}, {"compound_id": 3217339, "pref_name": "GLASPIMOD", "inchikey": "JEKINQUHXULXNI-FIVBFUNISA-N", "inchi": "InChI=1S/C48H74N12O22/c49-19-5-3-9-29(46(77)78)57-39(70)23(51)7-1-2-8-24(40(71)58-30(47(79)80)10-4-6-20-50)54-45(76)31(21-36(65)66)59-43(74)28(56-42(73)26-12-16-34(62)53-26)14-18-38(69)82-48(81)32(22-37(67)68)60-44(75)27(13-17-35(63)64)55-41(72)25-11-15-33(61)52-25/h23-32H,1-22,49-51H2,(H,52,61)(H,53,62)(H,54,76)(H,55,72)(H,56,73)(H,57,70)(H,58,71)(H,59,74)(H,60,75)(H,63,64)(H,65,66)(H,67,68)(H,77,78)(H,79,80)/t23?,24?,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1", "smiles": "NCCCC[C@H](NC(=O)C(N)CCCCC(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(=O)OC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCC(=O)N1)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O"}, {"compound_id": 3427411, "pref_name": "3-((3-(4-AMINOPHENOXY)PHENYL)(3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)AMINO)-1,1,1-TRIFLUOROPROPAN-2-OL ", "inchikey": "OIJCKALHPUHDSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21F7N2O3/c25-22(26)24(30,31)36-20-6-1-3-15(11-20)13-33(14-21(34)23(27,28)29)17-4-2-5-19(12-17)35-18-9-7-16(32)8-10-18/h1-12,21-22,34H,13-14,32H2", "smiles": "Nc1ccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)cc1"}, {"compound_id": 3457977, "pref_name": "N-(5-(2-(5-(4-METHOXYBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "FHAOUZPRGCZZKH-JLFGYZAPSA-N", "inchi": "InChI=1S/C30H25N5O5S2/c1-18-25(42-29(31-18)32-26(36)20-11-15-23(40-3)16-12-20)27(37)33-34-30-35(21-7-5-4-6-8-21)28(38)24(41-30)17-19-9-13-22(39-2)14-10-19/h4-17H,1-3H3,(H,33,37)(H,31,32,36)/b24-17-,34-30-", "smiles": "COc1ccc(\\C=C\\2/S\\C(=N/NC(=O)c3sc(NC(=O)c4ccc(OC)cc4)nc3C)\\N(C2=O)c5ccccc5)cc1"}, {"compound_id": 3210755, "pref_name": "4'-CHLORO-2',5'-DIMETHOXYACETOACETANILIDE", "inchikey": "MOUVJGIRLPZEES-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)", "smiles": "COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl"}, {"compound_id": 3257106, "pref_name": "TRISODIUM 5,8-BIS[[4-(1,1-DIMETHYLETHYL)-2-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-1,4-DIHYDROXY-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "CUPNGHZDSXEEBW-UHFFFAOYSA-K", "inchi": "InChI=1/C34H34N2O13S3.3Na/c1-33(2,3)16-7-9-18(23(13-16)50(41,42)43)35-20-11-12-21(36-19-10-8-17(34(4,5)6)14-24(19)51(44,45)46)27-26(20)31(39)28-22(37)15-25(52(47,48)49)30(38)29(28)32(27)40;;;/h7-15,35-38H,1-6H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1C2=C(O)C=C(C(O)=C2C(=O)C=3C(=CC=C(NC4=CC=C(C=C4S(=O)(=O)[O-])C(C)(C)C)C13)NC5=CC=C(C=C5S(=O)(=O)[O-])C(C)(C)C)S(=O)(=O)[O-]"}, {"compound_id": 3239154, "pref_name": "3-SEC-BUTYL-6-METHYLURACIL", "inchikey": "JXSCGNUFPLOCLH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2O2/c1-4-7(3)11-8(12)5-6(2)10-9(11)13/h5,7H,4H2,1-3H3,(H,10,13)", "smiles": "O=C1C=C(NC(=O)N1C(C)CC)C"}, {"compound_id": 3453285, "pref_name": "2-(3-BROMOPHENYL)-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "WKSIVKORYWYALW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15BrN2S2/c1-16(2)12-7-17-13(9-15,18-8-12)10-4-3-5-11(14)6-10/h3-6,12H,7-8H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2cccc(Br)c2"}, {"compound_id": 3194772, "pref_name": "BIS(HEPTADECAFLUOROOCTYL)PHOSPHINIC ACID", "inchikey": "BELPOXSOCHBAEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16HF34O2P/c17-1(18,5(25,26)9(33,34)13(41,42)43)3(21,22)7(29,30)11(37,38)15(47,48)53(51,52)16(49,50)12(39,40)8(31,32)4(23,24)2(19,20)6(27,28)10(35,36)14(44,45)46/h(H,51,52)", "smiles": "C(C(C(C(C(F)(F)P(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3214115, "pref_name": "9,10-ANTHRACENEDIONE, 2,7-DIHYDROXY-", "inchikey": "RZTIWMXQXBQJNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17/h1-6,15-16H", "smiles": "Oc1cc2c(cc1)C(=O)c1c(cc(O)cc1)C2=O"}, {"compound_id": 3445229, "pref_name": "KAEMPFEROL-7-O-RHAMNOSYL-SOPHOROSIDE", "inchikey": "MZOCXEXVDZYXNI-DBNSYESJSA-N", "inchi": "InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)31(48-10)47-9-17-21(39)25(43)30(53-32-28(46)24(42)20(38)16(8-34)51-32)33(52-17)49-13-6-14(36)18-15(7-13)50-29(26(44)22(18)40)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-25,27-28,30-39,41-46H,8-9H2,1H3/t10-,16-,17-,19-,20-,21-,23+,24+,25+,27+,28-,30-,31+,32+,33-/m1/s1", "smiles": "C[C@H]1O[C@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C(=C(Oc4c3)c5ccc(O)cc5)O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3452780, "pref_name": "(2S,3S)-2,3-DIBENZYLSUCCINIC ACID", "inchikey": "UUTKSMWBUAJELT-HOTGVXAUSA-N", "inchi": "InChI=1S/C18H18O4/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)/t15-,16-/m0/s1", "smiles": "OC(=O)[C@@H](Cc1ccccc1)[C@H](Cc2ccccc2)C(=O)O"}, {"compound_id": 3433277, "pref_name": "DIETHYL(3-FLUOROBENZAMIDO)(2-FLUOROPHENYL)METHYLPHOSPHONATE", "inchikey": "UTHYAYDXJZBOMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20F2NO4P/c1-3-24-26(23,25-4-2)18(15-10-5-6-11-16(15)20)21-17(22)13-8-7-9-14(19)12-13/h5-12,18H,3-4H2,1-2H3,(H,21,22)", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cccc(F)c1)c2ccccc2F"}, {"compound_id": 3229859, "pref_name": "1,2-DIFLUORO-4-NITROBENZENE", "inchikey": "RUBQQRMAWLSCCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3F2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H", "smiles": "O=[N+]([O-])C1=CC=C(F)C(F)=C1"}, {"compound_id": 3214334, "pref_name": "10-(DIETHYLAMINO)-5-METHOXYSPIRO[7H-BENZO[C]XANTHENE-7,1'(3'H)-ISOBENZOFURAN]-3'-ONE", "inchikey": "NSBWOAPPZAYBJV-UHFFFAOYSA-N", "inchi": "InChI=1/C29H25NO4/c1-4-30(5-2)18-14-15-23-26(16-18)33-27-20-11-7-6-10-19(20)25(32-3)17-24(27)29(23)22-13-9-8-12-21(22)28(31)34-29/h6-17H,4-5H2,1-3H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC=4C=5C=CC=CC5C(OC)=CC42)N(CC)CC)C=6C=CC=CC16"}, {"compound_id": 3235174, "pref_name": "TERFLAVOXATE", "inchikey": "VQTYZZPDAFGNCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29NO4/c1-18-22(28)20-13-10-14-21(24(20)30-23(18)19-11-6-4-7-12-19)25(29)31-26(2,3)17-27-15-8-5-9-16-27/h4,6-7,10-14H,5,8-9,15-17H2,1-3H3", "smiles": "CC1=C(Oc2c(cccc2C1=O)C(=O)OC(C)(C)CN3CCCCC3)c4ccccc4"}, {"compound_id": 3222990, "pref_name": "1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL", "inchikey": "JAAJQSRLGAYGKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10-11H,3,5,7H2", "smiles": "OC1CCCc2ccccc12"}, {"compound_id": 3231132, "pref_name": "S-ALLYL-L-CYSTEINE", "inchikey": "ZFAHNWWNDFHPOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)", "smiles": "C=CCSCC(C(=O)O)N;NC(CSCC=C)C(O)=O"}, {"compound_id": 3199472, "pref_name": "ZINC DITHIONITE", "inchikey": "PENRVBJTRIYHOA-UHFFFAOYSA-L", "inchi": "InChI=1/H2O4S2.Zn/c1-5(2)6(3)4;/h(H,1,2)(H,3,4);/q;+2/p-2/rO4S2Zn/c1-5-3-7-4-6(5)2", "smiles": "O=S1O[Zn]OS1=O"}, {"compound_id": 3195333, "pref_name": "PSILOCYBIN", "inchikey": "QVDSEJDULKLHCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)", "smiles": "CN(C)CCc1c[nH]c2cccc(OP(O)(O)=O)c12"}, {"compound_id": 3257260, "pref_name": "N,N',N''-TRICYCLOHEXYL-1-METHYLSILANETRIAMINE", "inchikey": "HDNXAGOHLKHJOA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H39N3Si/c1-23(20-17-11-5-2-6-12-17,21-18-13-7-3-8-14-18)22-19-15-9-4-10-16-19/h17-22H,2-16H2,1H3", "smiles": "N(C1CCCCC1)[Si](NC2CCCCC2)(NC3CCCCC3)C"}, {"compound_id": 3199483, "pref_name": "1,1,12,12-DODECANETETRACARBOXYLIC ACID", "inchikey": "UTCXESIWEYTBMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O8/c17-13(18)11(14(19)20)9-7-5-3-1-2-4-6-8-10-12(15(21)22)16(23)24/h11-12H,1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)", "smiles": "OC(=O)C(CCCCCCCCCCC(C(=O)O)C(=O)O)C(=O)O"}, {"compound_id": 3198135, "pref_name": "2-NITROBENZYL CHLORIDE", "inchikey": "BXCBUWKTXLWPSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2", "smiles": "[O-][N+](=O)c1c(CCl)cccc1"}, {"compound_id": 2127605, "pref_name": "OLSALAZINE", "inchikey": "QQBDLJCYGRGAKP-FOCLMDBBSA-N", "inchi": "InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+", "smiles": "O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O"}, {"compound_id": 3431324, "pref_name": "2,6-BIS(4'-NITROBENZYLIDENE)CYCLOHEXANONE ", "inchikey": "IBFHBKDCSZGUSP-UNZYHPAISA-N", "inchi": "InChI=1S/C20H16N2O5/c23-20-16(12-14-4-8-18(9-5-14)21(24)25)2-1-3-17(20)13-15-6-10-19(11-7-15)22(26)27/h4-13H,1-3H2/b16-12+,17-13+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\2/CCC\\C(=C/c3ccc(cc3)[N+](=O)[O-])\\C2=O)cc1"}, {"compound_id": 3236137, "pref_name": "4'-HYDROXY-2 , 3 , 3' , 4 , 6-PENTACHLOROBIPHENYL", "inchikey": "QLPPOBFMEBKBOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5O/c13-6-3-5(1-2-9(6)18)10-7(14)4-8(15)11(16)12(10)17/h1-4,18H", "smiles": "Oc1ccc(cc1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl"}, {"compound_id": 3232472, "pref_name": "4-(3-OXOBUTYL)PHENYL ISOBUTYRATE", "inchikey": "VEABESDNQUAXFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O3/c1-10(2)14(16)17-13-8-6-12(7-9-13)5-4-11(3)15/h6-10H,4-5H2,1-3H3", "smiles": "CC(C)C(=O)Oc1ccc(CCC(=O)C)cc1"}, {"compound_id": 3245739, "pref_name": "4'-CHLORO-3'-NITROACETOPHENONE", "inchikey": "YEVPHFIFGUWSMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3", "smiles": "CC(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3237301, "pref_name": "2,3-QUINOLINEDICARBOXYLIC ACID", "inchikey": "YHUVMHKAHWKQBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7NO4/c13-10(14)7-5-6-3-1-2-4-8(6)12-9(7)11(15)16/h1-5H,(H,13,14)(H,15,16)", "smiles": "OC(=O)C1=C(N=C2C=CC=CC2=C1)C(O)=O"}, {"compound_id": 3217614, "pref_name": "N-(CHLOROACETYL)-DL-VALINE", "inchikey": "LJRISAYPKJORFZ-LURJTMIESA-N", "inchi": "InChI=1/C7H12ClNO3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)", "smiles": "O=C(NC(C(=O)O)C(C)C)CCl"}, {"compound_id": 3243135, "pref_name": "BENZENEACETIC ACID, .ALPHA.,4-DIHYDROXY-3-METHOXY-", "inchikey": "CGQCWMIAEPEHNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)", "smiles": "COC1=C(C=CC(=C1)C(C(=O)O)O)O"}, {"compound_id": 3435410, "pref_name": "3-(PHENYLDISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "KKOWQHRUIWUIQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3S2/c1-2-4-7(5-3-1)12-13-8-9-6-10-11-8/h1-6H,(H,9,10,11)", "smiles": "S(Sc1nc[nH]n1)c2ccccc2"}, {"compound_id": 3428464, "pref_name": "(Z)-4-((5-((3-((2-AMINOTHIAZOL-4-YL)METHYL)-1-BUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-2-BUTYL-1H-IMIDAZOL-1-YL)METHYL)BENZOIC ACID ", "inchikey": "XLDPYCCVJVFDNB-XKZIYDEJSA-N", "inchi": "InChI=1S/C27H32N6O4S/c1-3-5-7-23-29-14-21(32(23)15-18-8-10-19(11-9-18)25(35)36)13-22-24(34)31(12-6-4-2)27(37)33(22)16-20-17-38-26(28)30-20/h8-11,13-14,17H,3-7,12,15-16H2,1-2H3,(H2,28,30)(H,35,36)/b22-13-", "smiles": "CCCCN1C(=O)N(Cc2csc(N)n2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)O)\\C1=O"}, {"compound_id": 3227571, "pref_name": "NORCOTININE", "inchikey": "FXFANIORDKRCCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12)/t8-/m0/s1", "smiles": "C1CC(=O)NC1C2=CN=CC=C2"}, {"compound_id": 3235062, "pref_name": "3-BROMO-1-CHLORO-5,5-DIMETHYLHYDANTOIN", "inchikey": "PQRDTUFVDILINV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3", "smiles": "CC1(C)N(Cl)C(=O)N(Br)C1=O"}, {"compound_id": 3256227, "pref_name": "DELANTERONE", "inchikey": "GDONNNQFENTLQC-VWTPSIDOSA-N", "inchi": "InChI=1S/C20H28O/c1-13-11-15(21)12-14-6-7-16-17-5-4-9-19(17,2)10-8-18(16)20(13,14)3/h4,9,12-13,16-18H,5-8,10-11H2,1-3H3/t13-,16-,17-,18-,19-,20-/m0/s1", "smiles": "C[C@H]1CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)C=CC[C@@H]34)[C@@]12C"}, {"compound_id": 3426645, "pref_name": "DIHYDROBERBERINE", "inchikey": "FZAGOOYMTPGPGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-9H,5-6,10-11H2,1-2H3", "smiles": "COc1ccc2C=C3N(CCc4cc5OCOc5cc34)Cc2c1OC"}, {"compound_id": 3222626, "pref_name": "DISODIUM 3-((2,4-DIMETHYLPHENYL)AZO)-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "JBGACYCWOALKCS-UHFFFAOYSA-L", "inchi": "InChI=1/C18H16N2O7S2.2Na/c1-10-3-6-15(11(2)7-10)19-20-17-16(29(25,26)27)9-12-8-13(28(22,23)24)4-5-14(12)18(17)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C2C(=C1)C=C(C(N=NC3=CC=C(C=C3C)C)=C2O)S(=O)(=O)[O-]"}, {"compound_id": 3457207, "pref_name": "(S)-ETHYL 2-(3-(2,4-DICHLOROPHENYL)ACRYLAMIDO)-4-METHYLPENTANOATE", "inchikey": "VORWSZVBUUNRKN-VFADXPBXSA-N", "inchi": "InChI=1S/C17H21Cl2NO3/c1-4-23-17(22)15(9-11(2)3)20-16(21)8-6-12-5-7-13(18)10-14(12)19/h5-8,10-11,15H,4,9H2,1-3H3,(H,20,21)/b8-6+/t15-/m0/s1", "smiles": "CCOC(=O)[C@H](CC(C)C)NC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3449940, "pref_name": "1-BENZOYL INDOLE-3-BUTYRIC ACID", "inchikey": "VQIBZYNSNIXOND-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO3/c21-18(22)12-6-9-15-13-20(17-11-5-4-10-16(15)17)19(23)14-7-2-1-3-8-14/h1-5,7-8,10-11,13H,6,9,12H2,(H,21,22)", "smiles": "OC(=O)CCCc1cn(C(=O)c2ccccc2)c3ccccc13"}, {"compound_id": 3441989, "pref_name": "(3R,3AR,E)-3-(FURAN-3-YL)-3A,7-DIMETHYL-6-(2-(4-NITROPHENYL)HYDRAZONO)-3A,4,5,6-TETRAHYDROISOBENZOFURAN-1(3H)-ONE", "inchikey": "YFOFZONITQOZLF-CLPUROSNSA-N", "inchi": "InChI=1S/C20H19N3O5/c1-12-16(22-21-14-3-5-15(6-4-14)23(25)26)7-9-20(2)17(12)19(24)28-18(20)13-8-10-27-11-13/h3-6,8,10-11,18,21H,7,9H2,1-2H3/b22-16+/t18-,20+/m0/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC/C/1=N\\Nc4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3452186, "pref_name": "4-{4-[3-(2-HYDROXY-PHENYL)-ACRYLOYL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "AUFLPYOEUFLOGV-SDNWHVSQSA-N", "inchi": "InChI=1S/C24H17NO4/c26-21-7-3-1-5-16(21)11-14-22(27)17-9-12-18(13-10-17)25-20-15-24(28)29-23-8-4-2-6-19(20)23/h1-15,25-26H/b14-11+", "smiles": "Oc1ccccc1\\C=C\\C(=O)c2ccc(NC3=CC(=O)Oc4ccccc34)cc2"}, {"compound_id": 2126477, "pref_name": "DIMESNA", "inchikey": "KQYGMURBTJPBPQ-UHFFFAOYSA-L", "inchi": "InChI=1S/C4H10O6S4.2Na/c5-13(6,7)3-1-11-12-2-4-14(8,9)10;;/h1-4H2,(H,5,6,7)(H,8,9,10);;/q;2*+1/p-2", "smiles": "O=S(=O)([O-])CCSSCCS(=O)(=O)[O-].[Na+].[Na+]"}, {"compound_id": 3258594, "pref_name": "BENZOYL CHLORIDE, 4-PHENOXY-", "inchikey": "AOOZVQGGMFGGEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO2/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H", "smiles": "ClC(=O)c1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3203242, "pref_name": "PHENOL, 2-ISONONYL-4-METHYL-", "inchikey": "ODLQBYYWVWMCQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-13(2)8-6-4-5-7-9-15-12-14(3)10-11-16(15)17/h10-13,17H,4-9H2,1-3H3", "smiles": "CC(C)CCCCCCc1cc(C)ccc1O"}, {"compound_id": 2125059, "pref_name": "PROBENECID", "inchikey": "DBABZHXKTCFAPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)", "smiles": "CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1"}, {"compound_id": 3460392, "pref_name": "5-[3-(2-HYDROXY-PHENYL)-ACRYLOYL]-2-THIOXO-DIHYDROPYRIMIDINE-4,6-DIONE", "inchikey": "BUCBSWXVEPBWPO-AATRIKPKSA-N", "inchi": "InChI=1S/C13H10N2O4S/c16-8-4-2-1-3-7(8)5-6-9(17)10-11(18)14-13(20)15-12(10)19/h1-6,10,16H,(H2,14,15,18,19,20)/b6-5+", "smiles": "Oc1ccccc1\\C=C\\C(=O)C2C(=O)NC(=S)NC2=O"}, {"compound_id": 3443619, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID PHENYLAMIDE", "inchikey": "RFEFTKBJRYIGML-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClN3O3/c22-17-11-15-19(14-7-4-8-23-18(14)17)25(9-10-26)12-16(20(15)27)21(28)24-13-5-2-1-3-6-13/h1-8,11-12,26H,9-10H2,(H,24,28)", "smiles": "OCCN1C=C(C(=O)Nc2ccccc2)C(=O)c3cc(Cl)c4ncccc4c13"}, {"compound_id": 3219750, "pref_name": "ARBAPROSTIL", "inchikey": "XSGQFHNPNWBVPT-MCCSJLDGSA-N", "inchi": "InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-17,19,23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17?,19-,21-/m1/s1", "smiles": "CCCCC[C@@](C)(O)/C=C/C1[C@H](O)CC(=O)[C@@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3227014, "pref_name": "5-METHOXY-5-OXOPENTANOIC ACID", "inchikey": "IBMRTYCHDPMBFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)", "smiles": "COC(=O)CCCC(=O)O"}, {"compound_id": 3218870, "pref_name": "HEPTYL PROPIONATE", "inchikey": "BGYICJVBGZQOCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-3-5-6-7-8-9-12-10(11)4-2/h3-9H2,1-2H3", "smiles": "CCCCCCCOC(=O)CC"}, {"compound_id": 3260909, "pref_name": "FENTIAZAC", "inchikey": "JIEKMACRVQTPRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)", "smiles": "OC(=O)Cc1c(nc(s1)c1ccccc1)c1ccc(Cl)cc1"}, {"compound_id": 3238907, "pref_name": "2,5-DICHLORO-4-SULPHONATOBENZENEDIAZONIUM", "inchikey": "NHUITRBCJABNMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2Cl2N2O3S/c7-3-2-6(14(11,12)13)4(8)1-5(3)10-9/h1-2H", "smiles": "[O-]S(=O)(=O)c1cc(Cl)c(cc1Cl)[N+]#N"}, {"compound_id": 3445600, "pref_name": "3-(6-METHOXYBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "QDYHBBIZYQCKET-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15N3O2S/c1-27-15-11-12-18-19(13-15)28-22(24-18)25-20(14-7-3-2-4-8-14)23-17-10-6-5-9-16(17)21(25)26/h2-13H,1H3", "smiles": "COc1ccc2nc(sc2c1)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3458864, "pref_name": "2-ETHYL-6-HYDROXYL-3-METHYL-2,3-DIHYDROBENZOPYRAN-4-ONE THIOSEMICARBAZONE", "inchikey": "AAVGKVUUOZEYML-XNTDXEJSSA-N", "inchi": "InChI=1S/C13H17N3O2S/c1-3-13(2)7-10(15-16-12(14)19)9-6-8(17)4-5-11(9)18-13/h4-6,17H,3,7H2,1-2H3,(H3,14,16,19)/b15-10+", "smiles": "CCC1(C)C\\C(=N/NC(=S)N)\\c2cc(O)ccc2O1"}, {"compound_id": 3199857, "pref_name": "CIS-DIBROMOCHRYSANTHEMIC ACID", "inchikey": "MDIQXIJPQWLFSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)", "smiles": "CC1(C)C(C=C(Br)Br)C1C(=O)O"}, {"compound_id": 3434773, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL BENZOATE", "inchikey": "QRDWJZSPQUVNOR-GHTZIAJQSA-N", "inchi": "InChI=1S/C21H20O5/c1-21-10-5-8-15(13-25-19(22)14-6-3-2-4-7-14)17(21)20(23)26-18(21)16-9-11-24-12-16/h2-4,6-7,9,11-12,18H,5,8,10,13H2,1H3/t18-,21+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)COC(=O)c4ccccc4"}, {"compound_id": 3432537, "pref_name": "4,5,6-TRIMETHOXYCOUMARANONE", "inchikey": "CDGWQGPJQZDZLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O5/c1-13-8-4-7-9(6(12)5-16-7)11(15-3)10(8)14-2/h4H,5H2,1-3H3", "smiles": "COc1cc2OCC(=O)c2c(OC)c1OC"}, {"compound_id": 3261283, "pref_name": "ANISODAMINE HYDROBROMIDE", "inchikey": "WTQYWNWRJNXDEG-AQBKWJQSSA-N", "inchi": "InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14+,15-,16-/m0/s1", "smiles": "CN1C2C[C@@H](CC1[C@H](C2)O)OC(=O)[C@@H](CO)C3=CC=CC=C3"}, {"compound_id": 3435024, "pref_name": "N5-BENZYL-N4-BUTYL-3-(PHENYLSULFONYLMETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "IHBVQWWMUUZPGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O5S/c1-2-3-14-24-22(27)20-19(16-32(29,30)18-12-8-5-9-13-18)26-31-21(20)23(28)25-15-17-10-6-4-7-11-17/h4-13H,2-3,14-16H2,1H3,(H,24,27)(H,25,28)", "smiles": "CCCCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3256364, "pref_name": "BENZENE, [2-(CYCLOHEXYLOXY)ETHYL]-", "inchikey": "HLMIVULQFMULRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-3-7-13(8-4-1)11-12-15-14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2", "smiles": "C1CCC(CC1)OCCc2ccccc2"}, {"compound_id": 3426790, "pref_name": "(6-ETHYL-5-METHYL-7-(METHYLTHIO)IMIDAZO[1,2-A]PYRIMIDIN-2-YL)(PHENYL)METHANONE ", "inchikey": "BGKUHIDYYBXDRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3OS/c1-4-13-11(2)20-10-14(18-17(20)19-16(13)22-3)15(21)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3", "smiles": "CCc1c(SC)nc2nc(cn2c1C)C(=O)c3ccccc3"}, {"compound_id": 3220070, "pref_name": "2-({[3-(METHYLSULFANYL)PHENYL]CARBAMOYL}OXY)ETHYL PROP-2-ENOATE", "inchikey": "FYRZOXZLXPDHOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO4S/c1-3-12(15)17-7-8-18-13(16)14-10-5-4-6-11(9-10)19-2/h3-6,9H,1,7-8H2,2H3,(H,14,16)", "smiles": "CSc1cccc(NC(=O)OCCOC(=O)C=C)c1"}, {"compound_id": 3218568, "pref_name": "PHENOL, 2,6-DIETHYL-", "inchikey": "METWAQRCMRWDAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7,11H,3-4H2,1-2H3", "smiles": "CCc1cccc(CC)c1O"}, {"compound_id": 3205593, "pref_name": "9,10-ANTHRACENEDIONE, 1,2-DIAMINO-", "inchikey": "LRMDXTVKVHKWEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O2/c15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,15-16H2", "smiles": "Nc1ccc2C(=O)c3c(cccc3)C(=O)c2c1N"}, {"compound_id": 3203050, "pref_name": "MUCRONATINE", "inchikey": "BCJMNZRQJAVDLD-FXGRWVCYSA-N", "inchi": "InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1", "smiles": "C/C=C/1C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C"}, {"compound_id": 3259880, "pref_name": "P-XYLENE-ALPHA-THIOL", "inchikey": "AGFYZLVFPSGUIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3", "smiles": "Cc1ccc(CS)cc1"}, {"compound_id": 3429164, "pref_name": "METHANESULFONIC ACID 3-(2-{(R)-(R)-2-HYDROXY-2-[3-(THIOPHENE-2-SULFONYLAMINO)-PHENYL]-ETHYLAMINO}-PROPYL)-1H-INDOL-7-YL ESTER ", "inchikey": "ATOBZBFTPJRCNY-IERDGZPVSA-N", "inchi": "InChI=1S/C24H27N3O6S3/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)33-35(2,29)30)25-15-21(28)17-6-3-7-19(13-17)27-36(31,32)23-10-5-11-34-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OS(=O)(=O)C)cccc12)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3"}, {"compound_id": 3217009, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(2R)-3-PHENYL-2-[(4-PROPAN-2-YLCYCLOHEXANECARBONYL)AMINO]PROPANOYL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "YTIRWNSTJVSCRW-IESJKZRYSA-N", "inchi": "InChI=1S/C25H35NO9/c1-13(2)15-8-10-16(11-9-15)22(30)26-17(12-14-6-4-3-5-7-14)24(33)35-25-20(29)18(27)19(28)21(34-25)23(31)32/h3-7,13,15-21,25,27-29H,8-12H2,1-2H3,(H,26,30)(H,31,32)/t15-,16-,17-,18+,19+,20-,21+,25?/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@H](CC1)C(=N[C@H](Cc1ccccc1)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3452393, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "PSUDAQNIQNWLHN-XEAGOBSMSA-N", "inchi": "InChI=1S/C23H36N2O2/c1-5-25(6-2)21(27)19-8-7-17-16-14-24-20-13-15(26)9-11-23(20,4)18(16)10-12-22(17,19)3/h13,16-19,24H,5-12,14H2,1-4H3/t16-,17-,18-,19+,22-,23+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3212222, "pref_name": "1,4-BENZENEDIOL, 2-(1,1-DIMETHYLETHYL)-, 4,4',4''-PHOSPHATE", "inchikey": "KNZZERRHIZAXIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H39O7P/c1-28(2,3)22-16-19(10-13-25(22)31)35-38(34,36-20-11-14-26(32)23(17-20)29(4,5)6)37-21-12-15-27(33)24(18-21)30(7,8)9/h10-18,31-33H,1-9H3", "smiles": "CC(C)(C)c1c(O)ccc(OP(=O)(Oc2cc(c(O)cc2)C(C)(C)C)Oc2cc(c(O)cc2)C(C)(C)C)c1"}, {"compound_id": 3206630, "pref_name": "2-NITROTOLUENE-4-SULPHONAMIDE", "inchikey": "HVCWTENLJRUJPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3,(H2,8,12,13)", "smiles": "Cc1c(cc(cc1)S(=O)(=O)N)[N+](=O)[O-]"}, {"compound_id": 3255097, "pref_name": "3,5-DIMETHYL-1,2-CYCLOPENTANEDIONE", "inchikey": "MIDXCONKKJTLDX-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H10O2/c1-4-3-5(2)7(9)6(4)8/h4-5H,3H2,1-2H3/t4-,5+", "smiles": "CC1CC(C)C(=O)C1=O"}, {"compound_id": 3439847, "pref_name": "5-BROMO-1-(MORPHOLINOMETHYL)-3-(3-PHENETHYL-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YLIMINO)INDOLIN-2-ONE", "inchikey": "YGOVFYUDTKSCOJ-MEFGMAGPSA-N", "inchi": "InChI=1S/C23H23BrN6O2S/c24-17-7-8-19-18(14-17)21(22(31)29(19)15-28-10-12-32-13-11-28)27-30-20(25-26-23(30)33)9-6-16-4-2-1-3-5-16/h1-5,7-8,14H,6,9-13,15H2,(H,26,33)/b27-21-", "smiles": "Brc1ccc2N(CN3CCOCC3)C(=O)\\C(=N/N4C(=S)NN=C4CCc5ccccc5)\\c2c1"}, {"compound_id": 3256669, "pref_name": "NPEO20", "inchikey": "JHJHUANFXVWPNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C55H104O21/c1-2-3-4-5-6-7-8-9-54-10-12-55(13-11-54)76-53-52-75-51-50-74-49-48-73-47-46-72-45-44-71-43-42-70-41-40-69-39-38-68-37-36-67-35-34-66-33-32-65-31-30-64-29-28-63-27-26-62-25-24-61-23-22-60-21-20-59-19-18-58-17-16-57-15-14-56/h10-13,56H,2-9,14-53H2,1H3", "smiles": "CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3216230, "pref_name": "TALLIMUSTINE", "inchikey": "ARKYUICTMUZVEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H38Cl2N10O4/c1-41-18-22(14-25(41)30(46)37-11-8-28(35)36)39-32(48)27-16-23(19-43(27)3)40-31(47)26-15-21(17-42(26)2)38-29(45)20-4-6-24(7-5-20)44(12-9-33)13-10-34/h4-7,14-19H,8-13H2,1-3H3,(H3,35,36)(H,37,46)(H,38,45)(H,39,48)(H,40,47)", "smiles": "Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(cc4)N(CCCl)CCCl)cn3C)cn2C)cc1C(=O)NCCC(N)=N"}, {"compound_id": 2124864, "pref_name": "OXYMETAZOLINE HYDROCHLORIDE", "inchikey": "BEEDODBODQVSIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O.ClH/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14;/h8,19H,6-7,9H2,1-5H3,(H,17,18);1H", "smiles": "Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1.Cl"}, {"compound_id": 3217151, "pref_name": "METHYL 5-AZIDO-2-(4-METHOXYPHENYL)AMINOBENZOATE", "inchikey": "RYNBACWGOZCQIF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N4O3/c1-21-12-6-3-10(4-7-12)17-14-8-5-11(18-19-16)9-13(14)15(20)22-2/h3-9,17H,1-2H3", "smiles": "[N-]=[N+]=NC1=CC=C(NC2=CC=C(OC)C=C2)C(=C1)C(=O)OC"}, {"compound_id": 3197757, "pref_name": "METRIFUDIL", "inchikey": "OOEMZCZWZXHBKW-SCFUHWHPSA-N", "inchi": "InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1", "smiles": "Cc1ccccc1CNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O"}, {"compound_id": 2127655, "pref_name": "OTILONIUM BROMIDE", "inchikey": "VWZPIJGXYWHBOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H", "smiles": "CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-]"}, {"compound_id": 3229117, "pref_name": "2-METHYL-1-HEPTANOL", "inchikey": "QZESEQBMSFFHRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-3-4-5-6-8(2)7-9/h8-9H,3-7H2,1-2H3", "smiles": "CCCCCC(C)CO"}, {"compound_id": 3244912, "pref_name": "2-AMINO-3-{[HYDROXY({2-HYDROXY-3-[(1-HYDROXYPENTADECYL)OXY]PROPOXY})PHOSPHORYL]OXY}PROPANOIC ACID", "inchikey": "RPZLJDFLPRHXGM-HSALFYBXSA-N", "inchi": "InChI=1S/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/t18-,19+,20-/m1/s1", "smiles": "CCCCCCCCCCCCCC[C@H](O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@H](N)C(=O)O"}, {"compound_id": 3208386, "pref_name": "ABAPERIDONE", "inchikey": "ICAXEUYZCLRXKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25FN2O5/c26-18-2-4-20-23(12-18)33-27-24(20)16-6-9-28(10-7-16)8-1-11-31-19-3-5-21-22(13-19)32-15-17(14-29)25(21)30/h2-5,12-13,15-16,29H,1,6-11,14H2", "smiles": "OCC1=COc2cc(OCCCN3CCC(CC3)c4noc5cc(F)ccc45)ccc2C1=O"}, {"compound_id": 3198940, "pref_name": "C10-ALKYL SULFATE B", "inchikey": "BZWCLBOVBJNDLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O4S/c1-3-4-5-6-7-8-9-10(2)14-15(11,12)13/h10H,3-9H2,1-2H3,(H,11,12,13)", "smiles": "CCCCCCCCC(C)OS(=O)(=O)O"}, {"compound_id": 3244091, "pref_name": "1,2-DICHLORODIBENZO-P-DIOXIN", "inchikey": "DFGDMWHUCCHXIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O2/c13-7-5-6-10-12(11(7)14)16-9-4-2-1-3-8(9)15-10/h1-6H", "smiles": "ClC1=CC=C2OC3=CC=CC=C3OC2=C1Cl"}, {"compound_id": 3223090, "pref_name": "4-AMINO-6-[[5-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHOPHENYL]AZO]-3-[(2,5-DISULPHOPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "ZLPVREGQSVXHNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H17Cl2N9O16S5/c26-23-30-24(27)32-25(31-23)29-10-1-3-14(54(41,42)43)12(7-10)33-36-21-17(57(50,51)52)6-9-5-16(56(47,48)49)20(19(28)18(9)22(21)37)35-34-13-8-11(53(38,39)40)2-4-15(13)55(44,45)46/h1-8,37H,28H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,29,30,31,32)", "smiles": "O=S(=O)(O)C1=CC=C(C(N=NC=2C(N)=C3C(O)=C(N=NC4=CC(=CC=C4S(=O)(=O)O)NC=5N=C(Cl)N=C(Cl)N5)C(=CC3=CC2S(=O)(=O)O)S(=O)(=O)O)=C1)S(=O)(=O)O"}, {"compound_id": 3456361, "pref_name": "4-METHYL-1-(2-(4-METHYLBENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "IOYIOJQEQJDOKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2OS/c1-14-9-8-12-17-19(14)23-21(26-17)22(3,4)24-13-15(2)18(20(24)25)16-10-6-5-7-11-16/h5-12H,13H2,1-4H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3c(C)cccc3s2)c4ccccc4"}, {"compound_id": 3193379, "pref_name": "RIDDELLIINE N-OXIDE", "inchikey": "NPENPMDVCQGSSO-BASWHVEKSA-N", "inchi": "InChI=1S/C18H23NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-", "smiles": "C/C=C1/CC(=C)C(CO)(C(=O)OCC2=CCN3(=O)CCC(C23)OC1=O)O"}, {"compound_id": 3454363, "pref_name": "N-((6-BUTOXYPYRIDIN-3-YL)METHYL)-4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZEMXPASRBRQLAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O2/c1-4-6-9-24-14-8-7-12(10-19-14)11-20-17(23)16-15(18)13(5-2)21-22(16)3/h7-8,10H,4-6,9,11H2,1-3H3,(H,20,23)", "smiles": "CCCCOc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cn1"}, {"compound_id": 3455355, "pref_name": "2-CHLORO-N-(2-ETHYL-1-PHENYLBUT-1-ENYL)-N-(2-METHOXYETHYL)ACETAMIDE", "inchikey": "BVWYNCVHHJLHEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClNO2/c1-4-14(5-2)17(15-9-7-6-8-10-15)19(11-12-21-3)16(20)13-18/h6-10H,4-5,11-13H2,1-3H3", "smiles": "CCC(=C(N(CCOC)C(=O)CCl)c1ccccc1)CC"}, {"compound_id": 3226846, "pref_name": "3-ETHYL-2-PROPYLQUINOLINE", "inchikey": "CXHUPHNAWXTJFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N/c1-3-7-13-11(4-2)10-12-8-5-6-9-14(12)15-13/h5-6,8-10H,3-4,7H2,1-2H3", "smiles": "CCCc1c(CC)cc2ccccc2n1"}, {"compound_id": 3202691, "pref_name": "METHANONE, PHENYL(2,4,6-TRIMETHOXYPHENYL)-", "inchikey": "KFZFLPQFBYUOHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O4/c1-18-12-9-13(19-2)15(14(10-12)20-3)16(17)11-7-5-4-6-8-11/h4-10H,1-3H3", "smiles": "COc1cc(OC)c(C(=O)c2ccccc2)c(OC)c1"}, {"compound_id": 3446809, "pref_name": "2-METHYL-PROPANE-1,3-DIBUTANOATE", "inchikey": "AFWCKRHBPOTWKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-4-6-11(13)15-8-10(3)9-16-12(14)7-5-2/h10H,4-9H2,1-3H3", "smiles": "CCCC(=O)OCC(C)COC(=O)CCC"}, {"compound_id": 3448435, "pref_name": "(E)-5,6-DIMETHYL-N1-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOLE-1,2-DIAMINE", "inchikey": "SDZSKJGXZHVFDJ-FRKPEAEDSA-N", "inchi": "InChI=1S/C14H13N5O3/c1-8-5-11-12(6-9(8)2)18(14(15)17-11)16-7-10-3-4-13(22-10)19(20)21/h3-7H,1-2H3,(H2,15,17)/b16-7+", "smiles": "Cc1cc2nc(N)n(\\N=C\\c3oc(cc3)[N+](=O)[O-])c2cc1C"}, {"compound_id": 3203117, "pref_name": "3-AMINO-2-CHLORO-4-METHYLPYRIDINE", "inchikey": "UOBCYTOUXLAABU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2/c1-4-2-3-9-6(7)5(4)8/h2-3H,8H2,1H3", "smiles": "Cc1ccnc(Cl)c1N"}, {"compound_id": 3206669, "pref_name": "PARASORBIC ACID", "inchikey": "DYNKRGCMLGUEMN-MLHKIVSYNA-N", "inchi": "InChI=1/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/s2", "smiles": "C[C@H]1CC=CC(=O)O1"}, {"compound_id": 3197518, "pref_name": "(4-((4-(DIMETHYLAMINO)PHENYL)AZO)PHENYL)MERCURIC ACETATE", "inchikey": "ORGOEGSBRIEKQT-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H14N3.C2H4O2.Hg/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12;1-2(3)4;/h4-11H,1-2H3;1H3,(H,3,4);/q;;+1/p-1", "smiles": "CN(C)c1ccc(cc1)N=Nc2ccc([Hg]OC(C)=O)cc2"}, {"compound_id": 3204072, "pref_name": "[4-(DIMETHYLAMINO)PHENYL]BIS[4-(ETHYLAMINO)-3-METHYLPHENYL]METHYLIUM ACETATE", "inchikey": "ZNMIPKZZKFERNT-UHFFFAOYSA-M", "inchi": "InChI=1S/C27H35N3/c1-7-28-25-15-11-22(17-19(25)3)27(21-9-13-24(14-10-21)30(5)6)23-12-16-26(29-8-2)20(4)18-23/h9-18,27-29H,7-8H2,1-6H3", "smiles": "CC(=O)[O-].CCNc1c(C)cc(cc1)[C+](c1ccc(cc1)N(C)C)c1cc(C)c(NCC)cc1"}, {"compound_id": 3459022, "pref_name": "5'-CHLORO-2'-HYDROXYBENZALDEHYDE-THIOSEMICARBAZONE", "inchikey": "RZCVFQXLRNTPQD-WCIBSUBMSA-N", "inchi": "InChI=1S/C8H8ClN3OS/c9-6-1-2-7(13)5(3-6)4-11-12-8(10)14/h1-4,13H,(H3,10,12,14)/b11-4-", "smiles": "NC(=S)N\\N=C/c1cc(Cl)ccc1O"}, {"compound_id": 3198261, "pref_name": "N1 C11 ALKANOLAMIDE", "inchikey": "YDINIJMIEYHHHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-13(16)14-11-12-15/h15H,2-12H2,1H3,(H,14,16)", "smiles": "OCCNC(CCCCCCCCCC)=O"}, {"compound_id": 3212742, "pref_name": "OXIDOALUMINIUM", "inchikey": "MHCAFGMQMCSRGH-UHFFFAOYSA-N", "inchi": "InChI=1S/Al.H2O/h;1H2", "smiles": "O.[Al]"}, {"compound_id": 3452696, "pref_name": "N1-(2-(4-(1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)VINYL)BENZAMIDO)ETHYL)-N4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)TEREPHTHALAMIDE", "inchikey": "RZDOIGIKPDHZPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H57N3O3/c1-30-27-39-41(48(9,10)24-23-46(39,5)6)29-37(30)31(2)32-11-13-33(14-12-32)42(52)49-25-26-50-43(53)34-15-17-35(18-16-34)44(54)51-36-19-20-38-40(28-36)47(7,8)22-21-45(38,3)4/h11-20,27-29H,2,21-26H2,1,3-10H3,(H,49,52)(H,50,53)(H,51,54)", "smiles": "Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)NCCNC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C"}, {"compound_id": 3197999, "pref_name": "4,4'-(HEXANE-1,6-DIYLBIS(OXY))BIS(3-BROMOBENZONITRILE)", "inchikey": "VDHFAPUSOGNRCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18Br2N2O2/c21-17-11-15(13-23)5-7-19(17)25-9-3-1-2-4-10-26-20-8-6-16(14-24)12-18(20)22/h5-8,11-12H,1-4,9-10H2", "smiles": "Brc1cc(ccc1OCCCCCCOc1ccc(cc1Br)C#N)C#N"}, {"compound_id": 3225390, "pref_name": "TRIFLUOROACETYL CHLORIDE", "inchikey": "PNQBEPDZQUOCNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C2ClF3O/c3-1(7)2(4,5)6", "smiles": "FC(F)(F)C(Cl)=O"}, {"compound_id": 3195129, "pref_name": "SURMAX", "inchikey": "XIRGHRXBGGPPKY-FCNCREMHSA-N", "inchi": "InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59?,60+,61-/m1/s1", "smiles": "Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)O[C@@H]2[C@H](O[C@H](C[C@H]2O)O[C@@H]3[C@H](OC4(C[C@H]3O)O[C@@H]5[C@H](O[C@H](C[C@]5(O4)C)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6OC)C)O[C@@H]7[C@H](O[C@H]([C@H]([C@H]7O)OC)O[C@H]8[C@@H]([C@H]9[C@H](CO8)O[C@@]1(O9)[C@H]2[C@H]([C@@]([C@H](O1)C)(C(=O)C)O)OCO2)OC(=O)C(C)C)COC)O)C)C)C"}, {"compound_id": 3260018, "pref_name": "4,5,6,7-TETRABROMO-1,3-ISOBENZOFURANDIONE", "inchikey": "QHWKHLYUUZGSCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11", "smiles": "Brc1c2C(=O)OC(=O)c2c(Br)c(Br)c1Br"}, {"compound_id": 3250929, "pref_name": "(+)-3-CARENE", "inchikey": "BQOFWKZOCNGFEC-BDAKNGLRSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1", "smiles": "CC1=CC[C@@H]2[C@H](C1)C2(C)C"}, {"compound_id": 3439109, "pref_name": "2,4-DIOXO-3-PHENYL-4-(2,4-DIMETHOXYPHENYL)BUTANOIC ACID ETHYL ESTER", "inchikey": "VERNEFOLJKCPLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O6/c1-4-26-20(23)19(22)17(13-8-6-5-7-9-13)18(21)15-11-10-14(24-2)12-16(15)25-3/h5-12,17H,4H2,1-3H3", "smiles": "CCOC(=O)C(=O)C(C(=O)c1ccc(OC)cc1OC)c2ccccc2"}, {"compound_id": 3238452, "pref_name": "2-MERCAPTOISOBUTYRIC ACID", "inchikey": "JTMBCYAUSCBSEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2S/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)", "smiles": "CC(C)(S)C(=O)O"}, {"compound_id": 3203312, "pref_name": "TRIS(4-CHLOROPHENYL) PHOSPHATE", "inchikey": "DFQHFXCKNSCDFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl3O4P/c19-13-1-7-16(8-2-13)23-26(22,24-17-9-3-14(20)4-10-17)25-18-11-5-15(21)6-12-18/h1-12H", "smiles": "Clc1ccc(OP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1"}, {"compound_id": 3199619, "pref_name": "N,N-DIMETHYLHEPTYLAMINE", "inchikey": "LSICDRUYCNGRIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N/c1-4-5-6-7-8-9-10(2)3/h4-9H2,1-3H3", "smiles": "CCCCCCCN(C)C"}, {"compound_id": 3228340, "pref_name": "SDZ CO 611", "inchikey": "FYSDQQZUTAKKQX-CULBQIHKSA-N", "inchi": "InChI=1S/C61H86N10O20S2/c1-31(74)42(25-72)68-58(86)44-29-93-92-28-43(69-54(82)39(21-33-13-5-3-6-14-33)64-30-61(88)52(80)51(45(76)27-89-61)91-60-50(79)49(78)48(77)46(26-73)90-60)57(85)66-40(22-34-15-7-4-8-16-34)55(83)67-41(23-35-24-63-37-18-10-9-17-36(35)37)56(84)65-38(19-11-12-20-62)53(81)71-47(32(2)75)59(87)70-44/h3-10,13-18,24,31-32,38-52,60,63-64,72-80,88H,11-12,19-23,25-30,62H2,1-2H3,(H,65,84)(H,66,85)(H,67,83)(H,68,86)(H,69,82)(H,70,87)(H,71,81)/t31-,32-,38+,39-,40+,41-,42-,43+,44+,45-,46-,47+,48-,49+,50-,51-,52+,60-,61-/m1/s1", "smiles": "C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC[C@@]3(O)OC[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@H](Cc6c[nH]c7ccccc67)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1"}, {"compound_id": 3258027, "pref_name": "ACETAMIDE, N-[4-(1H-IMIDAZOL-2-YLAZO)PHENYL]-", "inchikey": "KWWZMTLDAQHYAR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11N5O/c1-8(17)14-9-2-4-10(5-3-9)15-16-11-12-6-7-13-11/h2-7H,1H3,(H,12,13)(H,14,17)", "smiles": "CC(=O)Nc1ccc(cc1)N=Nc2nccn2"}, {"compound_id": 3253496, "pref_name": "2-BROMO-3,3-DIMETHOXYPROPIONALDEHYDE", "inchikey": "NSKAHUQUMMQTTA-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9BrO3/c1-8-5(9-2)4(6)3-7/h3-5H,1-2H3", "smiles": "O=CC(Br)C(OC)OC"}, {"compound_id": 3228351, "pref_name": "ABSINTHIN", "inchikey": "PZHWYURJZAPXAN-ILOFNVQHSA-N", "inchi": "InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1", "smiles": "C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O"}, {"compound_id": 3259573, "pref_name": "2-ETHYLHEXYL 2-METHYL-2-PROPENOATE", "inchikey": "WDQMWEYDKDCEHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4/h11H,3,5-9H2,1-2,4H3", "smiles": "CCCCC(CC)COC(=O)C(C)=C"}, {"compound_id": 3261646, "pref_name": "3A,4,7,7A-TETRAHYDROINDENE", "inchikey": "UFERIGCCDYCZLN-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H12/c1-2-5-9-7-3-6-8(9)4-1/h1-3,6,8-9H,4-5,7H2/t8-,9+/m1/s1", "smiles": "C1C=CC2CC=CCC12"}, {"compound_id": 3459064, "pref_name": "6-METHYL-2-(PHENYLTHIO)QUINOLINE-3-CARBALDEHYDE", "inchikey": "KUKXTRCUGVWKFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NOS/c1-12-7-8-16-13(9-12)10-14(11-19)17(18-16)20-15-5-3-2-4-6-15/h2-11H,1H3", "smiles": "Cc1ccc2nc(Sc3ccccc3)c(C=O)cc2c1"}, {"compound_id": 3241506, "pref_name": "ISOPROPYL 2-CYANOACRYLATE", "inchikey": "SQGOMFWCSGKGEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c1-5(2)10-7(9)6(3)4-8/h5H,3H2,1-2H3", "smiles": "CC(C)OC(=O)C(=C)C#N"}, {"compound_id": 3439684, "pref_name": "(2-CHLORO-BENZYLIDENE)-[2-(2-METHYL-5-NITRO-IMIDAZOL-1-YL)-ETHYL]-AMINE", "inchikey": "SMXXYSPRIGMCMA-OVCLIPMQSA-N", "inchi": "InChI=1S/C13H13ClN4O2/c1-10-16-9-13(18(19)20)17(10)7-6-15-8-11-4-2-3-5-12(11)14/h2-5,8-9H,6-7H2,1H3/b15-8+", "smiles": "Cc1ncc([N+](=O)[O-])n1CC\\N=C\\c2ccccc2Cl"}, {"compound_id": 3238540, "pref_name": "1,4-DIOXACYCLOHEPTADECANE-5,17-DIONE", "inchikey": "XRHCAGNSDHCHFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2", "smiles": "C1CCCCCC(=O)OCCOC(=O)CCCCC1"}, {"compound_id": 3259984, "pref_name": "METHANONE, PHENYL-2-PYRIDINYL-", "inchikey": "GCSHUYKULREZSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9H", "smiles": "O=C(c1ccccc1)c1ncccc1"}, {"compound_id": 3198453, "pref_name": "6,6'-DIHYDROXY-5,5'-DIMETHOXY-BIPHENYL-3,3'-DICARBALDEHYDE", "inchikey": "NSTQUZVZBUTVPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3", "smiles": "COC1=C(C(=CC(=C1)C=O)C2=CC(=CC(=C2O)OC)C=O)O;COc1cc(C=O)cc(c1O)c2cc(C=O)cc(OC)c2O"}, {"compound_id": 3460582, "pref_name": "1-(3-CHLORO-4-(3-FLUOROBENZYLOXY)PHENYL)-3-(4-(4-METHYLPIPERAZINE-1-CARBONYL)PHENYL)UREA", "inchikey": "NPQXZJFOGGZLIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26ClFN4O3/c1-31-11-13-32(14-12-31)25(33)19-5-7-21(8-6-19)29-26(34)30-22-9-10-24(23(27)16-22)35-17-18-3-2-4-20(28)15-18/h2-10,15-16H,11-14,17H2,1H3,(H2,29,30,34)", "smiles": "CN1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)cc2"}, {"compound_id": 3201303, "pref_name": "3-DODECYL-2,5-DIHYDROXY-1,4-BENZOQUINONE, DIAMMONIUM SALT", "inchikey": "APERONPOKMIGLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)15(19)13-16(20)18(14)22/h14H,2-13H2,1H3", "smiles": "[NH4+].[NH4+].CCCCCCCCCCCCC1=C([O-])C(=O)C=C([O-])C1=O"}, {"compound_id": 3459526, "pref_name": "3-(5-CHLORO-1-METHYL-1H-INDOL-3-YL)-N-(3-(5-CHLORO-1-METHYL-1H-INDOL-3-YL)PROPYL)PROPANAMIDE", "inchikey": "DYECHWNWVQQZKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25Cl2N3O/c1-28-14-16(20-12-18(25)6-8-22(20)28)4-3-11-27-24(30)10-5-17-15-29(2)23-9-7-19(26)13-21(17)23/h6-9,12-15H,3-5,10-11H2,1-2H3,(H,27,30)", "smiles": "Cn1cc(CCCNC(=O)CCc2cn(C)c3ccc(Cl)cc23)c4cc(Cl)ccc14"}, {"compound_id": 3435733, "pref_name": "N-[4-(4-BROMOPHENYL)-THIAZOL-2-YL]-N'-(4-METHOXYPHENYL)-[1,3,4]THIADIAZOLE-2,5-DIAMINE", "inchikey": "CIYCLCFAYRVLAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrN5OS2/c1-25-14-8-6-13(7-9-14)20-17-23-24-18(27-17)22-16-21-15(10-26-16)11-2-4-12(19)5-3-11/h2-10H,1H3,(H,20,23)(H,21,22,24)", "smiles": "COc1ccc(Nc2nnc(Nc3nc(cs3)c4ccc(Br)cc4)s2)cc1"}, {"compound_id": 3246311, "pref_name": "4-METHYLPYRIDINE", "inchikey": "FKNQCJSGGFJEIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3", "smiles": "CC1=CC=NC=C1"}, {"compound_id": 3260604, "pref_name": "ALPHA-HEXYL-GAMMA-BUTYROLACTONE", "inchikey": "IBVDLVUXSDSVQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-12-10(9)11/h9H,2-8H2,1H3", "smiles": "CCCCCCC1CCOC1=O"}, {"compound_id": 3439436, "pref_name": "N,N-DIMETHYL-2-(1-NAPHTHYLOXY)ACETAMIDE", "inchikey": "IYNGWIYVZLVMEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO2/c1-15(2)14(16)10-17-13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,10H2,1-2H3", "smiles": "CN(C)C(=O)COc1cccc2ccccc12"}, {"compound_id": 3219438, "pref_name": "KHELLOL GLUCOSIDE", "inchikey": "SJRACCTZSAUMGO-WIMVFMHDSA-N", "inchi": "InChI=1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1", "smiles": "COc1c2ccoc2cc2oc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c12"}, {"compound_id": 3193069, "pref_name": "N-HYDROXY-AMINOPHENYLHARMAN", "inchikey": "HDGKCLSJGPSPQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O/c1-12-18-16(10-11-19-12)15-4-2-3-5-17(15)21(18)14-8-6-13(20-22)7-9-14/h2-11,20,22H,1H3", "smiles": "Cc1c2c(ccn1)c1ccccc1n2c1ccc(cc1)NO"}, {"compound_id": 3245249, "pref_name": "(2,4-DICHLOROPHENYL)ACETONITRILE", "inchikey": "VJARIBGMDPJLCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2", "smiles": "Clc1cc(Cl)c(CC#N)cc1"}, {"compound_id": 2126566, "pref_name": "ELTOPRAZINE", "inchikey": "WVLHGCRWEHCIOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2", "smiles": "c1cc2c(c(N3CCNCC3)c1)OCCO2"}, {"compound_id": 3197425, "pref_name": "9-(1,1-DIMETHYLPROPYL)-1,5-DIOXASPIRO(5.5)UNDECANE", "inchikey": "SBNZDZRTYKBQSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-4-13(2,3)12-6-8-14(9-7-12)15-10-5-11-16-14/h12H,4-11H2,1-3H3", "smiles": "CCC(C)(C)C1CCC2(CC1)OCCCO2"}, {"compound_id": 3438014, "pref_name": "4-(2,4-DIFLUOROPHENYL)-2-(3-NITROBENZYLTHIO)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "VKSPHQQSLSJJRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10F2N4O3S/c19-11-4-5-13(15(20)7-11)16-14(8-21)17(25)23-18(22-16)28-9-10-2-1-3-12(6-10)24(26)27/h1-7H,9H2,(H,22,23,25)", "smiles": "[O-][N+](=O)c1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3ccc(F)cc3F)c1"}, {"compound_id": 3210167, "pref_name": "BENZOYL ISOTHIOCYANATE", "inchikey": "CPEKAXYCDKETEN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H", "smiles": "O=C(N=C=S)C=1C=CC=CC1"}, {"compound_id": 3227804, "pref_name": "2-ETHYLHEXYL OCTADECANOATE", "inchikey": "OPJWPPVYCOPDCM-UHFFFAOYSA-N", "inchi": "InChI=1/C26H52O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h25H,4-24H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3225370, "pref_name": "TRI(DIMETHYLAMINO)BENZOTRIAZOL-1-YLOXYPHOSPHONIUM HEXAFLUOROPHOSPHATE", "inchikey": "MGEVGECQZUIPSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10H,1-6H3/q+1", "smiles": "F[P-](F)(F)(F)(F)F.CN(C)[P+](On1nnc2c1cccc2)(N(C)C)N(C)C"}, {"compound_id": 3235631, "pref_name": "BORNANE-2,3-DIONE", "inchikey": "VNQXSTWCDUXYEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3", "smiles": "CC1(C)C2CCC1(C)C(=O)C2=O"}, {"compound_id": 2323794, "pref_name": "BECLOMETHASONE", "inchikey": "NBMKJKDGKREAPL-DVTGEIKXSA-N", "inchi": "InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO"}, {"compound_id": 3200555, "pref_name": "ALLYL VALERATE", "inchikey": "PWYXVVREDGESBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-5-6-8(9)10-7-4-2/h4H,2-3,5-7H2,1H3", "smiles": "CCCCC(=O)OCC=C"}, {"compound_id": 3233158, "pref_name": "NABOCTATE", "inchikey": "LKZQTNSAWVCNMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H53NO3/c1-7-10-11-12-13-18-25(4)26-23-29(36-31(35)21-16-17-22-34(8-2)9-3)32-27-19-14-15-20-28(27)33(5,6)37-30(32)24-26/h23-25H,7-22H2,1-6H3", "smiles": "CCCCCCCC(C)c1cc(OC(=O)CCCCN(CC)CC)c2c(OC(C)(C)C3=C2CCCC3)c1"}, {"compound_id": 3448750, "pref_name": "4-(2,6-DICHLOROPHENYL)-N-(4-ISOPROPYLPHENYL)THIAZOL-2-AMINE", "inchikey": "BDZNKBPXONNHFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2N2S/c1-11(2)12-6-8-13(9-7-12)21-18-22-16(10-23-18)17-14(19)4-3-5-15(17)20/h3-11H,1-2H3,(H,21,22)", "smiles": "CC(C)c1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3248782, "pref_name": "N,N,1-TRIMETHYL-3,3-DIPHENYLALLYLAMINE", "inchikey": "QZWMYBWMOFESDA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H21N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15H,1-3H3", "smiles": "C=1C=CC(=CC1)C(=CC(N(C)C)C)C=2C=CC=CC2"}, {"compound_id": 3439063, "pref_name": "3-CARBAMOYL-1-[(4-CHLORO-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "UMAQSIOSMRAOQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3O2.ClH/c15-11-3-5-12(6-4-11)17-13(19)9-18-7-1-2-10(8-18)14(16)20;/h1-8H,9H2,(H2-,16,17,19,20);1H", "smiles": "[Cl-].NC(=O)c1ccc[n+](CC(=O)Nc2ccc(Cl)cc2)c1"}, {"compound_id": 2319308, "pref_name": "METHOXYVERAPAMIL", "inchikey": "IERWCEALNGTKIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-17-23(29-4)25(31-6)24(18-22)30-5)14-10-15-28(3)16-13-21-11-8-7-9-12-21/h7-9,11-12,17-18,20H,10,13-16H2,1-6H3", "smiles": "COc1cc(C(C#N)(CCCN(C)CCc2ccccc2)C(C)C)cc(OC)c1OC"}, {"compound_id": 3193731, "pref_name": "3-AMINOPHENYL DIMETHYLSULPHAMATE", "inchikey": "YQIMOZJQJCPIHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O3S/c1-10(2)14(11,12)13-8-5-3-4-7(9)6-8/h3-6H,9H2,1-2H3", "smiles": "CN(C)S(=O)(=O)Oc1cccc(N)c1"}, {"compound_id": 3230709, "pref_name": "PTAQUILOSIDE", "inchikey": "GPHSJPVUEZFIDE-YVPLJZHISA-N", "inchi": "InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1", "smiles": "C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@]([C@H]2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O"}, {"compound_id": 3197431, "pref_name": "ISOPROPYL 2-BUTENOATE", "inchikey": "AABBHSMFGKYLKE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-4-5-7(8)9-6(2)3/h4-6H,1-3H3", "smiles": "O=C(OC(C)C)C=CC"}, {"compound_id": 3233758, "pref_name": "[1S-(1A,4AA,5A,7AA)]-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)CYCLOPENTA[C]PYRAN-1-YL-\u00df-D-GLUCOPYRANOSIDE", "inchikey": "RJWJHRPNHPHBRN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2", "smiles": "OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12"}, {"compound_id": 3260450, "pref_name": "4-{2-HYDROXY-3-[(PROPAN-2-YL)AMINO]PROPOXY}NAPHTHALEN-1-OL", "inchikey": "CWEPACWBWIOYID-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3", "smiles": "CC(C)NCC(O)COc1ccc(O)c2ccccc12"}, {"compound_id": 2319644, "pref_name": "GANTACURIUM", "inchikey": "ZQLDXCSTJFLRPY-RWBXLJKRSA-N", "inchi": "InChI=1S/C53H69ClN2O14/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10/h24-32,40,50H,13-23H2,1-12H3/q+2/b39-32-/t40-,50+,55-,56+/m1/s1", "smiles": "COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)/C=C(\\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2"}, {"compound_id": 3441896, "pref_name": "ZINC(II)(2,4-DIMETHOXYPHENYL)(1-ISOPROPYL-2,4-DIOXOPYRROLIDIN-3-YLIDENE)METHANOLATE", "inchikey": "YNQCUVZEMWETFN-PFTAMHQLSA-L", "inchi": "InChI=1S/2C16H19NO5.Zn/c2*1-9(2)17-8-12(18)14(16(17)20)15(19)11-6-5-10(21-3)7-13(11)22-4;/h2*5-7,9,19H,8H2,1-4H3;/q;;+2/p-2/b2*15-14-;", "smiles": "[Zn+2].COc1ccc(\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\[O-])c(OC)c1.COc3ccc(\\C(=C\\4/C(=O)CN(C(C)C)C4=O)\\[O-])c(OC)c3"}, {"compound_id": 3212168, "pref_name": "1,1,2,3,3,3-HEXAFLUORO-2-(TRIFLUOROMETHYL)PROPANE-1-SULPHONIC ANHYDRIDE", "inchikey": "DMRUAQMVQHUQQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F18O5S2/c9-1(3(11,12)13,4(14,15)16)7(23,24)32(27,28)31-33(29,30)8(25,26)2(10,5(17,18)19)6(20,21)22", "smiles": "FC(F)(F)C(F)(C(F)(F)F)C(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3240386, "pref_name": "1,2-BENZISOTHIAZOLIN-3-ONE", "inchikey": "DMSMPAJRVJJAGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)", "smiles": "c12c(cccc2)s[nH]c1=O"}, {"compound_id": 3216011, "pref_name": "2,2-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYL DIACRYLATE", "inchikey": "CQHKDHVZYZUZMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O6/c1-3-9(14)16-7-11(5-12,6-13)8-17-10(15)4-2/h3-4,12-13H,1-2,5-8H2", "smiles": "O=C(OCC(CO)(CO)COC(=O)C=C)C=C"}, {"compound_id": 3446175, "pref_name": "3-(4-FLUOROBENZYLIDENE)-7-METHOXYCHROMAN-4-ONE", "inchikey": "YFXNOGJHJIWTNC-XYOKQWHBSA-N", "inchi": "InChI=1S/C17H13FO3/c1-20-14-6-7-15-16(9-14)21-10-12(17(15)19)8-11-2-4-13(18)5-3-11/h2-9H,10H2,1H3/b12-8+", "smiles": "COc1ccc2C(=O)\\C(=C\\c3ccc(F)cc3)\\COc2c1"}, {"compound_id": 3446002, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-(ACETYLOXY)-4-[(DIMETHYLCARBAMOYL)OXY]-15-{[(2R,3R)-3-(FURAN-2-YL)-2-HYDROXY-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "AQFPTCMVMNOSTC-FTCBEXCOSA-N", "inchi": "InChI=1S/C46H52N2O15/c1-24-29(61-41(55)34(51)33(28-19-14-20-58-28)47-39(53)26-15-10-8-11-16-26)22-46(57)38(62-40(54)27-17-12-9-13-18-27)36-44(5,37(52)35(60-25(2)49)32(24)43(46,3)4)30(50)21-31-45(36,23-59-31)63-42(56)48(6)7/h8-20,29-31,33-36,38,50-51,57H,21-23H2,1-7H3,(H,47,53)/t29-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1", "smiles": "CN(C)C(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7occc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C"}, {"compound_id": 3258621, "pref_name": "PHENOL, 4-(METHOXYMETHYL)-", "inchikey": "AHXXIALEMINDAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-10-6-7-2-4-8(9)5-3-7/h2-5,9H,6H2,1H3", "smiles": "COCc1ccc(O)cc1"}, {"compound_id": 3206859, "pref_name": "RHODIUM OXIDE", "inchikey": "XBBXDTCPEWHXKL-UHFFFAOYSA-N", "inchi": "InChI=1S/3O.2Rh/q3*-2;2*+3", "smiles": "[O--].[O--].[O--].[Rh+3].[Rh+3]"}, {"compound_id": 3455987, "pref_name": "S-4-CHLOROPHENYL DIMETHYLCARBAMOTHIOATE", "inchikey": "LOPCMWSKBSAUCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNOS/c1-11(2)9(12)13-8-5-3-7(10)4-6-8/h3-6H,1-2H3", "smiles": "CN(C)C(=O)Sc1ccc(Cl)cc1"}, {"compound_id": 3428758, "pref_name": "PHENETHYLISOTHIOCYANATE", "inchikey": "IZJDOKYDEWTZSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2", "smiles": "S=C=NCCc1ccccc1"}, {"compound_id": 3214358, "pref_name": "2-METHYLANILINE", "inchikey": "RNVCVTLRINQCPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3", "smiles": "Cc1ccccc1N"}, {"compound_id": 3205603, "pref_name": "N-BENZYL-3-BENZYLOXY-2-PYRIDONE", "inchikey": "HMLBFYRJCGMNTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO2/c21-19-18(22-15-17-10-5-2-6-11-17)12-7-13-20(19)14-16-8-3-1-4-9-16/h1-13H,14-15H2", "smiles": "O=c1n(Cc2ccccc2)cccc1OCc1ccccc1"}, {"compound_id": 2318863, "pref_name": "IOTHALAMATE SODIUM I 125", "inchikey": "WCIMWHNSWLLELS-ZMWPDAOESA-M", "inchi": "InChI=1S/C11H9I3N2O4.Na/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;/h1-2H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1/i12-2,14-2;", "smiles": "CNC(=O)c1c(I)c(NC(C)=O)c([125I])c(C(=O)[O-])c1[125I].[Na+]"}, {"compound_id": 3448941, "pref_name": "2-ALLYL-1-(ISOPENTYLOXY)-4-PROPOXYBENZENE", "inchikey": "SFSZXSDBTXOWAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-5-7-15-13-16(18-11-6-2)8-9-17(15)19-12-10-14(3)4/h5,8-9,13-14H,1,6-7,10-12H2,2-4H3", "smiles": "CCCOc1ccc(OCCC(C)C)c(CC=C)c1"}, {"compound_id": 3451587, "pref_name": "5-BROMO-2-(4-CHLOROBENZYLOXY)-N,N-DIMETHYLANILINE", "inchikey": "NMQDNFPMGPCYCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15BrClNO/c1-18(2)14-9-12(16)5-8-15(14)19-10-11-3-6-13(17)7-4-11/h3-9H,10H2,1-2H3", "smiles": "CN(C)c1cc(Br)ccc1OCc2ccc(Cl)cc2"}, {"compound_id": 3448592, "pref_name": "2-OXO-6-PHENETHYL-2H-PYRAN-4-YL CINNAMATE", "inchikey": "DCUDPHSXNPPAFV-WYMLVPIESA-N", "inchi": "InChI=1S/C22H18O4/c23-21(14-12-18-9-5-2-6-10-18)26-20-15-19(25-22(24)16-20)13-11-17-7-3-1-4-8-17/h1-10,12,14-16H,11,13H2/b14-12+", "smiles": "O=C(OC1=CC(=O)OC(=C1)CCc2ccccc2)\\C=C\\c3ccccc3"}, {"compound_id": 3251678, "pref_name": "1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL PHENYLACETATE", "inchikey": "OVTUPLGIFCUERT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H24O2/c1-17(2)14-9-10-18(17,3)15(12-14)20-16(19)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3", "smiles": "O=C(OC1CC2CCC1(C)C2(C)C)CC=3C=CC=CC3"}, {"compound_id": 3245333, "pref_name": "METOFENAZATE", "inchikey": "BAQLUVXNKOTTHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1"}, {"compound_id": 3223280, "pref_name": "METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-(1-METHYL-TRANS-4-PROPYL-L-2-PYRROLIDINECARBOXAMIDO)-1-THIO-L-THREO-ALPHA-D-GALACTO-OCTOPYRANOSIDE 2-HEXADECANOATE MONOHYDROCHLORIDE", "inchikey": "OYSKUZDIHNKWLV-BESCSQSVSA-N", "inchi": "InChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24?,25-,26+,28?,29-,30+,31-,32-,34-/m1/s1", "smiles": "[Cl-].CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1SC)C(NC(=O)[C@@H]2C[C@@H](CCC)CN2C)C(C)Cl.[H+]"}, {"compound_id": 3230645, "pref_name": "2,3-DIMETHYLBENZONITRILE", "inchikey": "ZEDPQIJYJCPIRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-7-4-3-5-9(6-10)8(7)2/h3-5H,1-2H3", "smiles": "Cc1c(C)c(ccc1)C#N"}, {"compound_id": 3223571, "pref_name": "1H-IMIDAZOLE, 2-(2-CHLOROPHENYL)-4,5-DIPHENYL-", "inchikey": "NSWNXQGJAPQOID-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN2/c22-18-14-8-7-13-17(18)21-23-19(15-9-3-1-4-10-15)20(24-21)16-11-5-2-6-12-16/h1-14H,(H,23,24)", "smiles": "Clc1c(cccc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1"}, {"compound_id": 3436705, "pref_name": "(2-(3-(TRIFLUOROMETHYL)PHENYL)ETHYLIDENE)HYDRAZINE", "inchikey": "IDFBXUPSMLAFHI-LHHJGKSTSA-N", "inchi": "InChI=1S/C9H9F3N2/c10-9(11,12)8-3-1-2-7(6-8)4-5-14-13/h1-3,5-6H,4,13H2/b14-5+", "smiles": "N\\N=C\\Cc1cccc(c1)C(F)(F)F"}, {"compound_id": 3243225, "pref_name": "(S)-2,3-DIHYDRO-5-HYDROXY-7-METHOXY-2-PHENYL-4-BENZOPYRONE", "inchikey": "ORJDDOBAOGKRJV-AWEZNQCLSA-N", "inchi": "InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1", "smiles": "COc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccccc3"}, {"compound_id": 3222850, "pref_name": "1,1'-OXYBIS(2,3,4,5-TETRABROMOBENZENE)", "inchikey": "ORYGKUIDIMIRNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br8O/c13-3-1-5(9(17)11(19)7(3)15)21-6-2-4(14)8(16)12(20)10(6)18/h1-2H", "smiles": "Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br"}, {"compound_id": 3438131, "pref_name": "5-PHENYL-1-(MORPHOLIN-4-YL)-12-(PYRROLIDIN-1-YL)-5,6,8, 9,10,11,12,12A-OCTAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPIN-6-ONE", "inchikey": "JGCHAOOOILZSLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N6O2/c32-25-30-13-5-4-10-20(28-11-6-7-12-28)22(30)21-23(29-14-16-33-17-15-29)26-18-27-24(21)31(25)19-8-2-1-3-9-19/h1-3,8-9,18,20,22H,4-7,10-17H2", "smiles": "O=C1N2CCCCC(C2c3c(ncnc3N1c4ccccc4)N5CCOCC5)N6CCCC6"}, {"compound_id": 3261390, "pref_name": "5-HYDROXY-1-NAPHTHOIC ACID", "inchikey": "NYYMNZLORMNCKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O3/c12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14/h1-6,12H,(H,13,14)", "smiles": "OC(=O)c1c2cccc(O)c2ccc1"}, {"compound_id": 3225188, "pref_name": "METHYL 3,4-DIHYDRO-4-OXO-2H-1,2-BENZOTHIAZINE-3-CARBOXYLATE 1,1-DIOXIDE", "inchikey": "HJAKVQDJSUIRPK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO5S/c1-16-10(13)8-9(12)6-4-2-3-5-7(6)17(14,15)11-8/h2-5,8,11H,1H3", "smiles": "O=C(OC)C1NS(=O)(=O)C=2C=CC=CC2C1=O"}, {"compound_id": 3240359, "pref_name": "2,4-DINITROANISOLE", "inchikey": "CVYZVNVPQRKDLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3", "smiles": "COc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3246198, "pref_name": "3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-N-[4-[[1-[2-[4-(HEXADECYLOXY)PHENYL]-4-METHYL-3,6-DIOXOCYCLOHEXA-1,4-DIEN-1-YL]ETHYL]SULPHONYL]PHENYL]-4-METHOXYBENZENESULPHONAMIDE", "inchikey": "ODKNTYSGNFUPOI-UHFFFAOYSA-N", "inchi": "InChI=1/C54H65N5O9S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35-68-44-29-25-41(26-30-44)51-50(48(60)36-38(2)53(51)61)40(4)69(63,64)45-31-27-42(28-32-45)58-70(65,66)46-33-34-49(67-5)47(37-46)55-56-52-39(3)57-59(54(52)62)43-23-20-19-21-24-43/h19-21,23-34,36-37,40,52,58H,6-18,22,35H2,1-5H3", "smiles": "O=C1C=C(C(=O)C(C=2C=CC(OCCCCCCCCCCCCCCCC)=CC2)=C1C(C)S(=O)(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=C(OC)C(N=NC5C(=O)N(N=C5C)C=6C=CC=CC6)=C4)C"}, {"compound_id": 3247516, "pref_name": "2-(PHENYLMETHYLENE)OCTANAL", "inchikey": "GUUHFMWKWLOQMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3", "smiles": "CCCCCCC(C=O)=CC1=CC=CC=C1"}, {"compound_id": 3236910, "pref_name": "1,2-BIS(DICHLOROMETHYL)BENZENE", "inchikey": "UFJYKWQUTDGGPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7-8H", "smiles": "ClC(Cl)c1c(cccc1)C(Cl)Cl"}, {"compound_id": 3434575, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-1-(2-NITROPHENYL)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "YQQARPOYTULJIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26FN5O4S/c1-15-12-13-18(14-20(15)26)30(25(33)22-16(2)36-29-28-22)23(19-10-6-7-11-21(19)31(34)35)24(32)27-17-8-4-3-5-9-17/h6-7,10-14,17,23H,3-5,8-9H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccccc3[N+](=O)[O-])C(=O)c4nnsc4C"}, {"compound_id": 3224181, "pref_name": "8-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-ONE", "inchikey": "QQXLDOJGLXJCSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3", "smiles": "CN1C2CCC1CC(=O)C2"}, {"compound_id": 3223908, "pref_name": "BETA-K-STROPHANTHIN", "inchikey": "FHIREUBIEIPPMC-SADZTDHOSA-N", "inchi": "InChI=1S/C36H54O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,37,40-44H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+/m1/s1", "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O"}, {"compound_id": 3197304, "pref_name": "BARIUM DIBENZOATE", "inchikey": "MJIAXOYYJWECDI-UHFFFAOYSA-L", "inchi": "InChI=1/2C7H6O2.Ba/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2", "smiles": "[Ba+2].[O-]C(=O)c1ccccc1.[O-]C(=O)c2ccccc2"}, {"compound_id": 3210871, "pref_name": "ACETIC ACID, 2-(1-OXOPROPOXY)-, 1-(3,3-DIMETHYLCYCLOHEXYL)ETHYL ESTER", "inchikey": "PDUFSBFWOJELLV-UHFFFAOYNA-N", "inchi": "InChI=1S/C15H26O4/c1-5-13(16)18-10-14(17)19-11(2)12-7-6-8-15(3,4)9-12/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1", "smiles": "CCC(=O)OCC(=O)OC(C)C1CCCC(C)(C)C1"}, {"compound_id": 3225456, "pref_name": "3-PHENYLBUTAN-2-ONE", "inchikey": "CVWMNAWLNRRPOL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O/c1-8(9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3", "smiles": "O=C(C)C(C=1C=CC=CC1)C"}, {"compound_id": 3213218, "pref_name": "1-(2,4-DINITROPHENYL)PYRIDINIUM CHLORIDE", "inchikey": "UYHMQTNGMUDVIY-UHFFFAOYSA-M", "inchi": "InChI=1/C11H8N3O4.ClH/c15-13(16)9-4-5-10(11(8-9)14(17)18)12-6-2-1-3-7-12;/h1-8H;1H/q+1;/p-1", "smiles": "[Cl-].O=[N+]([O-])C=1C=CC(=C(C1)[N+](=O)[O-])[N+]=2C=CC=CC2"}, {"compound_id": 3443728, "pref_name": "N-N-DIETHYL-2,6,6-TRIMETHYL-5-OXO-4-(2,3-DIFLOUROPHENYL)-1,4,5, 6,7,8-HEXAHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "RIRIGFKIQTXSRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28F2N2O2/c1-6-27(7-2)22(29)17-13(3)26-16-11-12-23(4,5)21(28)19(16)18(17)14-9-8-10-15(24)20(14)25/h8-10,18,26H,6-7,11-12H2,1-5H3", "smiles": "CCN(CC)C(=O)C1=C(C)NC2=C(C1c3cccc(F)c3F)C(=O)C(C)(C)CC2"}, {"compound_id": 3436924, "pref_name": "6,6-DICYCLOHEPTYL-3-METHOXY-3-(4-METHOXYPHENYL)-3,6-DIHYDRO-2H-PYRAN", "inchikey": "BZZMRAOLJBHECH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H40O3/c1-28-25-17-15-22(16-18-25)26(29-2)19-20-27(30-21-26,23-11-7-3-4-8-12-23)24-13-9-5-6-10-14-24/h15-20,23-24H,3-14,21H2,1-2H3", "smiles": "COc1ccc(cc1)C2(COC(C=C2)(C3CCCCCC3)C4CCCCCC4)OC"}, {"compound_id": 3235767, "pref_name": "HEXANE, 1-(2,2-DIMETHOXYETHOXY)-", "inchikey": "LIVMHHPZBYEKCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O3/c1-4-5-6-7-8-13-9-10(11-2)12-3/h10H,4-9H2,1-3H3", "smiles": "CCCCCCOCC(OC)OC"}, {"compound_id": 3254638, "pref_name": "SODIUM 3-[[ETHYL[4-[[4-(PHENYLAZO)PHENYL]AZO]PHENYL]AMINO]METHYL]BENZENESULPHONATE", "inchikey": "NXCGLXZMZCZBAO-UHFFFAOYSA-M", "inchi": "InChI=1/C27H25N5O3S.Na/c1-2-32(20-21-7-6-10-27(19-21)36(33,34)35)26-17-15-25(16-18-26)31-30-24-13-11-23(12-14-24)29-28-22-8-4-3-5-9-22;/h3-19H,2,20H2,1H3,(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=C(C1)CN(C2=CC=C(N=NC3=CC=C(N=NC=4C=CC=CC4)C=C3)C=C2)CC"}, {"compound_id": 3216259, "pref_name": "S-TRIAZINE, 2,4-DIAMINO-6-UNDECYL-", "inchikey": "MLCIKWISJBFZKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H27N5/c1-2-3-4-5-6-7-8-9-10-11-12-17-13(15)19-14(16)18-12/h2-11H2,1H3,(H4,15,16,17,18,19)", "smiles": "CCCCCCCCCCCc1nc(N)nc(N)n1"}, {"compound_id": 3241876, "pref_name": "(S)-2-METHYLBUTYL HEPTANOATE", "inchikey": "NEYFHTHRJVQMPA-NSHDSACASA-N", "inchi": "InChI=1/C12H24O2/c1-4-6-7-8-9-12(13)14-10-11(3)5-2/h11H,4-10H2,1-3H3", "smiles": "O=C(OCC(C)CC)CCCCCC"}, {"compound_id": 3201833, "pref_name": "(3-FLUOROPHENYL)ACETONITRILE", "inchikey": "DEJPYROXSVVWIE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2", "smiles": "N#CCC=1C=CC=C(F)C1"}, {"compound_id": 3438516, "pref_name": "(S)-N1-(2-(HYDROXYAMINO)-2-OXOETHYL)-N1-ISOPENTYL-N2-METHYLPYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "QAPVCQBJHGAYRG-NSHDSACASA-N", "inchi": "InChI=1S/C14H26N4O4/c1-10(2)6-8-17(9-12(19)16-22)14(21)18-7-4-5-11(18)13(20)15-3/h10-11,22H,4-9H2,1-3H3,(H,15,20)(H,16,19)/t11-/m0/s1", "smiles": "CNC(=O)[C@@H]1CCCN1C(=O)N(CCC(C)C)CC(=O)NO"}, {"compound_id": 3427783, "pref_name": "4'-DEMETHYLDEOXYPODOPHYLLOTOXIN", "inchikey": "RFDMNXDDRXVJTM-RQUSPXKASA-N", "inchi": "InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1", "smiles": "COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24"}, {"compound_id": 3246334, "pref_name": "LG 30435", "inchikey": "LRHZGVSONLULIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N2S/c1-23-12-10-16(11-13-23)17(15-23)14-22-18-6-2-4-8-20(18)24-21-9-5-3-7-19(21)22/h2-9,16-17H,10-15H2,1H3/q+1", "smiles": "[I-].C[N+]12CCC(CC1)C(CN3c4ccccc4Sc5ccccc35)C2"}, {"compound_id": 3229158, "pref_name": "2,9-DIMETHYLPICENE", "inchikey": "NCVWVTLOKLZLJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18/c1-15-6-7-17-8-9-20-22-11-10-18-16(2)4-3-5-19(18)21(22)12-13-23(20)24(17)14-15/h3-14H,1-2H3", "smiles": "Cc1cc2c(cc1)ccc1c2ccc2c1ccc1c(C)cccc21"}, {"compound_id": 2127280, "pref_name": "MAGNESIUM OXIDE", "inchikey": "CPLXHLVBOLITMK-UHFFFAOYSA-N", "inchi": "InChI=1S/Mg.O", "smiles": "O=[Mg]"}, {"compound_id": 3262373, "pref_name": "1H-INDOLE-3-ETHANOL", "inchikey": "MBBOMCVGYCRMEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2", "smiles": "C1=CC=C2C(=C1)C(=CN2)CCO"}, {"compound_id": 3224573, "pref_name": "58C80", "inchikey": "NWCVRXADYNRXCT-JOCQHMNTSA-N", "inchi": "InChI=1S/C20H24O3/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)14-6-4-5-7-15(14)18(22)19(16)23/h4-7,12-13,23H,8-11H2,1-3H3/t12-,13-", "smiles": "CC(C)(C)[C@H]1CC[C@@H](CC1)C1=C(C(=O)c2ccccc2C1=O)O"}, {"compound_id": 3254933, "pref_name": "OXYTOCIN C-TERMINAL TRIPEPTIDE", "inchikey": "NOOJLZTTWSNHOX-UWVGGRQHSA-N", "inchi": "InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/t9-,10-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N"}, {"compound_id": 3206552, "pref_name": "2-((4-((4-HYDROXYPHENYL)AMINO)PHENYL)AMINO)BENZOIC ACID", "inchikey": "GPQHBELCRDGQQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O3/c22-16-11-9-14(10-12-16)20-13-5-7-15(8-6-13)21-18-4-2-1-3-17(18)19(23)24/h1-12,20-22H,(H,23,24)", "smiles": "OC(=O)c1c(Nc2ccc(Nc3ccc(O)cc3)cc2)cccc1"}, {"compound_id": 3261083, "pref_name": "METHYL 3-(2,5,6,6-TETRAMETHYL-2-CYCLOHEXEN-1-YL)ACRYLATE", "inchikey": "SGYGXBFZOVLTCS-CMDGGOBGSA-N", "inchi": "InChI=1/C14H22O2/c1-10-6-7-11(2)14(3,4)12(10)8-9-13(15)16-5/h6,8-9,11-12H,7H2,1-5H3", "smiles": "O=C(OC)C=CC1C(=CCC(C)C1(C)C)C"}, {"compound_id": 3210371, "pref_name": "N-[5-[[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-1-OXOBUTYL]AMINO]-2-CHLOROPHENYL]-4,4-DIMETHYL-3-OXO-2-[4-[[4-(PHENYLMETHOXY)PHENYL]SULPHONYL]PHENOXY]VALERAMIDE", "inchikey": "AHFGXYNQFIKDFT-UHFFFAOYSA-N", "inchi": "InChI=1/C52H61ClN2O8S/c1-10-51(6,7)36-19-30-45(42(32-36)52(8,9)11-2)61-31-15-18-46(56)54-37-20-29-43(53)44(33-37)55-49(58)47(48(57)50(3,4)5)63-39-23-27-41(28-24-39)64(59,60)40-25-21-38(22-26-40)62-34-35-16-13-12-14-17-35/h12-14,16-17,19-30,32-33,47H,10-11,15,18,31,34H2,1-9H3,(H,54,56)(H,55,58)", "smiles": "O=C(NC1=CC=C(Cl)C(=C1)NC(=O)C(OC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(OCC=4C=CC=CC4)C=C3)C(=O)C(C)(C)C)CCCOC5=CC=C(C=C5C(C)(C)CC)C(C)(C)CC"}, {"compound_id": 3210605, "pref_name": "TRIMETHYLTIN CHLORIDE", "inchikey": "KWTSZCJMWHGPOS-UHFFFAOYSA-M", "inchi": "InChI=1S/3CH3.ClH.Sn/h3*1H3;1H;/q;;;;+1/p-1", "smiles": "C[Sn](C)(C)Cl"}, {"compound_id": 3430020, "pref_name": "1-(5-CHLOROPYRIDIN-2-YL)-3-(2,5-DIMETHOXYPHENETHYL)THIOUREA ", "inchikey": "KDNJRZZOPLBLFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClN3O2S/c1-21-13-4-5-14(22-2)11(9-13)7-8-18-16(23)20-15-6-3-12(17)10-19-15/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19,20,23)", "smiles": "COc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1"}, {"compound_id": 3205843, "pref_name": "2-NITRO-A,A,A-TRIFLUOROTOLUENE", "inchikey": "NDZJSUCUYPZXPR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F3NO2/c8-7(9,10)5-3-1-2-4-6(5)11(12)13/h1-4H", "smiles": "O=[N+]([O-])C=1C=CC=CC1C(F)(F)F"}, {"compound_id": 3201845, "pref_name": "ACETIC ACID, 2,2'-(M-PHENYLENE)DI-", "inchikey": "GDYYIJNDPMFMTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c11-9(12)5-7-2-1-3-8(4-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)Cc1cc(CC(=O)O)ccc1"}, {"compound_id": 3228443, "pref_name": "3,5-DICHLOROANILINE", "inchikey": "UQRLKWGPEVNVHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2", "smiles": "Nc1cc(Cl)cc(Cl)c1"}, {"compound_id": 3245908, "pref_name": "(CHLOROSULPHONYL)ACETYL CHLORIDE", "inchikey": "MCFSNYMQISXQTF-UHFFFAOYSA-N", "inchi": "InChI=1/C2H2Cl2O3S/c3-2(5)1-8(4,6)7/h1H2", "smiles": "O=C(Cl)CS(=O)(=O)Cl"}, {"compound_id": 3438275, "pref_name": "ETHYL 2-AMINO-4-(3-CHLOROPHENYL)-5,6-DIHYDRO-5-OXO-4HPYRANO[3,2-C]QUINOLINE-3-CARBOXYLATE", "inchikey": "ABIIEADGXDQNCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClN2O4/c1-2-27-21(26)17-15(11-6-5-7-12(22)10-11)16-18(28-19(17)23)13-8-3-4-9-14(13)24-20(16)25/h3-10,15H,2,23H2,1H3,(H,24,25)", "smiles": "CCOC(=O)C1=C(N)OC2=C(C1c3cccc(Cl)c3)C(=O)Nc4ccccc24"}, {"compound_id": 3457263, "pref_name": "6-[2-(2-BUTOXYETHOXY)ETHOXYMETHYL]-5-PROPYL-2,3-DIHYDROBENZOFURAN", "inchikey": "RHNJEHPJRCIZHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O4/c1-3-5-8-21-10-11-22-12-13-23-16-19-15-20-18(7-9-24-20)14-17(19)6-4-2/h14-15H,3-13,16H2,1-2H3", "smiles": "CCCCOCCOCCOCc1cc2OCCc2cc1CCC"}, {"compound_id": 3249615, "pref_name": "P-MENTHANE-3,8-DIOL", "inchikey": "LMXFTMYMHGYJEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3", "smiles": "CC1CCC(C(O)C1)C(C)(C)O"}, {"compound_id": 3212118, "pref_name": "2-[2-METHOXY-4-(METHYLSULPHINYL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE MONOHYDROCHLORIDE", "inchikey": "BPBGMZMGLZCRCK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13N3O2S.ClH/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13;/h3-8H,1-2H3,(H,15,16,17);1H", "smiles": "Cl.COc1cc(ccc1c2nc3ncccc3[nH]2)S(=O)C"}, {"compound_id": 3223920, "pref_name": "1,2-ETHANEDIAMINE, N-(2-AMINOETHYL)-N,N'-DIMETHYL-", "inchikey": "BYWDOHJOAPKMOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H17N3/c1-8-4-6-9(2)5-3-7/h8H,3-7H2,1-2H3", "smiles": "CNCCN(C)CCN"}, {"compound_id": 3442067, "pref_name": "3-(HYDROXY(3-PHENOXYPHENYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "ATWHQWPNWJPUSN-HNENSFHCSA-N", "inchi": "InChI=1S/C20H19NO4/c1-13(2)21-12-17(22)18(20(21)24)19(23)14-7-6-10-16(11-14)25-15-8-4-3-5-9-15/h3-11,13,23H,12H2,1-2H3/b19-18-", "smiles": "CC(C)N1CC(=O)\\C(=C(\\O)/c2cccc(Oc3ccccc3)c2)\\C1=O"}, {"compound_id": 3439775, "pref_name": "N'-(1-(4-METHOXYPHENYL)ETHYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "LFFPIQFYQFUOKW-SFQUDFHCSA-N", "inchi": "InChI=1S/C16H20N4O3/c1-11-4-9-16(22)20(19-11)10-15(21)18-17-12(2)13-5-7-14(23-3)8-6-13/h5-8H,4,9-10H2,1-3H3,(H,18,21)/b17-12+", "smiles": "COc1ccc(cc1)\\C(=N\\NC(=O)CN2N=C(C)CCC2=O)\\C"}, {"compound_id": 3431946, "pref_name": "SID4242300 ", "inchikey": "WZMCNMSXIKEYTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5BrN2OS/c9-6-3-1-2-5(4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)", "smiles": "Sc1oc(nn1)c2cccc(Br)c2"}, {"compound_id": 3213286, "pref_name": "4,8-DIAMINO-9,10-DIHYDROANTHRACENE-1,5,9,10-TETROL", "inchikey": "NABHKBGZIKOEJG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N2O4/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20/h1-4,13-14,17-20H,15-16H2", "smiles": "OC1=CC=C(N)C2=C1C(O)C=3C(N)=CC=C(O)C3C2O"}, {"compound_id": 3445834, "pref_name": "1-(2-CHLOROPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)THIOUREA", "inchikey": "PZCQGGLVRSEXTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3S2/c19-13-7-3-4-8-14(13)20-17(23)22-18-21-16-12-6-2-1-5-11(12)9-10-15(16)24-18/h1-10H,(H2,20,21,22,23)", "smiles": "Clc1ccccc1NC(=S)Nc2nc3c(ccc4ccccc34)s2"}, {"compound_id": 3446027, "pref_name": "2-(2-((E)-5-(4-(DIMETHYLAMINO)BENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETAMIDO)BENZAMIDE", "inchikey": "WWKVXZWDOXRPIR-GZTJUZNOSA-N", "inchi": "InChI=1S/C21H20N4O4S/c1-24(2)14-9-7-13(8-10-14)11-17-20(28)25(21(29)30-17)12-18(26)23-16-6-4-3-5-15(16)19(22)27/h3-11H,12H2,1-2H3,(H2,22,27)(H,23,26)/b17-11+", "smiles": "CN(C)c1ccc(\\C=C/2\\SC(=O)N(CC(=O)Nc3ccccc3C(=O)N)C2=O)cc1"}, {"compound_id": 3449840, "pref_name": "(+)-(R)-1-(4-HEPTYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "PORFKIBELJBSIB-GOSISDBHSA-N", "inchi": "InChI=1S/C22H30N2O/c1-3-4-5-6-8-11-19-14-16-21(17-15-19)24-22(25)23-18(2)20-12-9-7-10-13-20/h7,9-10,12-18H,3-6,8,11H2,1-2H3,(H2,23,24,25)/t18-/m1/s1", "smiles": "CCCCCCCc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1"}, {"compound_id": 3235180, "pref_name": "2,4,6-TRIIODOPHENOL", "inchikey": "VAPDZNUFNKUROY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H", "smiles": "Oc1c(I)cc(I)cc1I"}, {"compound_id": 3452167, "pref_name": "4-{4-[2-AMINO-6-(3,4-DIMETHOXY-PHENYL)-PYRIMIDIN-4-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "VSASCJOIQJUJKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22N4O4/c1-33-24-12-9-17(13-25(24)34-2)21-14-20(30-27(28)31-21)16-7-10-18(11-8-16)29-22-15-26(32)35-23-6-4-3-5-19(22)23/h3-15,29H,1-2H3,(H2,28,30,31)", "smiles": "COc1ccc(cc1OC)c2cc(nc(N)n2)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3254179, "pref_name": "NIFURFOLINE", "inchikey": "WCEJYDIWHURKJX-VGOFMYFVSA-N", "inchi": "InChI=1S/C13H15N5O6/c19-11-8-17(14-7-10-1-2-12(24-10)18(21)22)13(20)16(11)9-15-3-5-23-6-4-15/h1-2,7H,3-6,8-9H2/b14-7+", "smiles": "[O-][N+](=O)c1ccc(o1)/C=N/N1CC(=O)N(CN2CCOCC2)C1=O"}, {"compound_id": 3229815, "pref_name": "1-TERT-BUTYL L-GLUTAMATE", "inchikey": "QVAQMUAKTNUNLN-LURJTMIESA-M", "inchi": "InChI=1/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/p-1", "smiles": "O=C([O-])CCC(N)C(=O)OC(C)(C)C"}, {"compound_id": 3441186, "pref_name": "METHYL 2,4-DIMETHOXYBENZOATE", "inchikey": "IHIJFZWLGPEYPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-7-4-5-8(10(11)14-3)9(6-7)13-2/h4-6H,1-3H3", "smiles": "COC(=O)c1ccc(OC)cc1OC"}, {"compound_id": 3434090, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-NITROETHENE-1,1-DIAMINE", "inchikey": "VMUIRYXUSFKVBI-VMPITWQZSA-N", "inchi": "InChI=1S/C8H9ClN4O2/c9-7-2-1-6(3-11-7)4-12-8(10)5-13(14)15/h1-3,5,12H,4,10H2/b8-5+", "smiles": "N\\C(=C/[N+](=O)[O-])\\NCc1ccc(Cl)nc1"}, {"compound_id": 3449971, "pref_name": "5-CHLORO-3-FLUORO-2-[4-((R)-1-{5-[(2-CHLOROPYRIDIN-5-YL)METHYLTHIO]-1,3,4-OXADIAZOL-2-YL}ETHOXY)PHENOXY]PYRIDINE", "inchikey": "DNCZLRDZLOZQEN-GFCCVEGCSA-N", "inchi": 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"InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24-/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1", "smiles": "C[C@@H](C=C(C)/C=C/[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3433315, "pref_name": "6-(5-ETHYL-1-METHYL-1H-PYRAZOL-3-YL)-3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "BQUZGERFOOQBEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N8S2/c1-4-7-5-8(16-19(7)3)11-17-20-10(14-15-12(20)21-11)9-6(2)13-18-22-9/h5,12,15H,4H2,1-3H3", "smiles": "CCc1cc(nn1C)C2=NN3C(NN=C3c4snnc4C)S2"}, {"compound_id": 3427215, "pref_name": "DIGITONIN", "inchikey": "UVYVLBIGDKGWPX-YCCXZQINSA-N", "inchi": "InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36?,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(OC1)O[C@H]3[C@@H](O)[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)C(O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C"}, {"compound_id": 3261344, "pref_name": "PRIMAPERONE", "inchikey": "LUKOGYUKYPZBFP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20FNO/c16-14-8-6-13(7-9-14)15(18)5-4-12-17-10-2-1-3-11-17/h6-9H,1-5,10-12H2", "smiles": "Fc1ccc(cc1)C(=O)CCCN2CCCCC2"}, {"compound_id": 3245313, "pref_name": "CHOLEST-5-EN-3-OL (3.BETA.)-, 3-ACETATE", "inchikey": "XUGISPSHIFXEHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3", "smiles": "CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(C)=O"}, {"compound_id": 3254879, "pref_name": "2,3-EPOXYPROPYL METHANESULPHONATE", "inchikey": "NCGARFWFKHNMJK-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8O4S/c1-9(5,6)8-3-4-2-7-4/h4H,2-3H2,1H3", "smiles": "O=S(=O)(OCC1OC1)C"}, {"compound_id": 3254566, "pref_name": "2-[2-(ACETYLANILINO)VINYL]-1-ETHYLNAPHTHO[1,2-D]THIAZOLIUM, SALT WITH TOLUENE-P-SULPHONIC ACID (1:1)", "inchikey": "CFUAFFODEUIDEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N2OS/c1-3-24-22(15-16-25(17(2)26)19-10-5-4-6-11-19)27-21-14-13-18-9-7-8-12-20(18)23(21)24/h4-16H,3H2,1-2H3/q+1", "smiles": "CC[n+]1c(sc2ccc3ccccc3c12)C=CN(C(C)=O)c4ccccc4.Cc5ccc(cc5)[S]([O-])(=O)=O"}, {"compound_id": 3262116, "pref_name": "BENZENESULFONYL CHLORIDE, 4-(ACETYLAMINO)-2,5-DIMETHOXY-", "inchikey": "QMJIZLZFBGRSAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO5S/c1-6(13)12-7-4-9(17-3)10(18(11,14)15)5-8(7)16-2/h4-5H,1-3H3,(H,12,13)", "smiles": "COc1cc(c(OC)cc1NC(=O)C)S(=O)(=O)Cl"}, {"compound_id": 3216922, "pref_name": "1-TESTOSTERONE", "inchikey": "OKJCFMUGMSVJBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3", "smiles": "CC12CCC3C(CCC4CC(=O)C=CC34C)C1CCC2O"}, {"compound_id": 3247932, "pref_name": "ETHYL 4-[(3-CHLORO-4-METHOXY-PHENYL)METHYLAMINO]-2-[(2S)-2-(HYDROXYMETHYL)PYRROLIDIN-1-YL]PYRIMIDINE-5-CARBOXYLATE", "inchikey": "NUTJUOHYJBWTSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN4O4/c1-3-29-19(27)15-11-23-20(25-8-4-5-14(25)12-26)24-18(15)22-10-13-6-7-17(28-2)16(21)9-13/h6-7,9,11,14,26H,3-5,8,10,12H2,1-2H3,(H,22,23,24)", "smiles": "CCOC(=O)c1cnc(nc1NCc1ccc(OC)c(Cl)c1)N1CCCC1CO"}, {"compound_id": 3194924, "pref_name": "MILIPERTINE", "inchikey": "XYAANYFFYIRFND-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3O3/c1-17-18(19-15-23(29-3)24(30-4)16-20(19)25-17)9-10-26-11-13-27(14-12-26)21-7-5-6-8-22(21)28-2/h5-8,15-16,25H,9-14H2,1-4H3", "smiles": "COc1ccccc1N2CCN(CC2)CCc3c(C)[nH]c4cc(OC)c(OC)cc34"}, {"compound_id": 3225027, "pref_name": "IRON HYDROXIDE OXIDE", "inchikey": "AEIXRCIKZIZYPM-UHFFFAOYSA-M", "inchi": "InChI=1S/Fe.H2O.O/h;1H2;/q+1;;/p-1", "smiles": "O[Fe]=O"}, {"compound_id": 3444134, "pref_name": "(1R,10S)-10-HYDROXY-1,6-DIMETHYL-10-(2-OXOPROPYL)-1,2-DIHYDROPHENANTHRO[1,2-B]FURAN-11(10H)-ONE", "inchikey": "WQYKPUPMMFGHQW-QKVFXAPYSA-N", "inchi": "InChI=1S/C21H20O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,12,24H,9-10H2,1-3H3/t12-,21-/m0/s1", "smiles": "C[C@H]1COC2=C1C(=O)[C@](O)(CC(=O)C)c3c2ccc4c(C)cccc34"}, {"compound_id": 3246494, "pref_name": "3-AMINO-4-[(2-BROMOPHENYL)THIO]-N,N-DIMETHYLBENZENESULPHONAMIDE", "inchikey": "YQMIXRUAVHGKTO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15BrN2O2S2/c1-17(2)21(18,19)10-7-8-14(12(16)9-10)20-13-6-4-3-5-11(13)15/h3-9H,16H2,1-2H3", "smiles": "O=S(=O)(C1=CC=C(SC=2C=CC=CC2Br)C(N)=C1)N(C)C"}, {"compound_id": 3199803, "pref_name": "1-(3-BROMOPROPYL)-2,4-DICHLOROBENZENE", "inchikey": "CSYYXSGFVDABMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrCl2/c10-5-1-2-7-3-4-8(11)6-9(7)12/h3-4,6H,1-2,5H2", "smiles": "Clc1cc(Cl)c(CCCBr)cc1"}, {"compound_id": 3458384, "pref_name": "5-(2,6-DIFLUOROPHENYL)-1-(4-(4-METHOXYPHENYL)-4H-1,3-THIAZET-2-YL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "CQSOHXNTQLNTNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19F2N3OS/c1-30-17-12-10-16(11-13-17)23-27-24(31-23)29-21(22-18(25)8-5-9-19(22)26)14-20(28-29)15-6-3-2-4-7-15/h2-13,21,23H,14H2,1H3", "smiles": "COc1ccc(cc1)C2SC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5"}, {"compound_id": 3246011, "pref_name": "OCTANE, 1,1'-THIOBIS-", "inchikey": "LOXRGHGHQYWXJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCSCCCCCCCC"}, {"compound_id": 3200774, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N'-METHYLUREA", "inchikey": "GUMFWXBSFOHZDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O/c1-6-3-4-7(5-8(6)10)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)", "smiles": "CNC(=O)Nc1ccc(C)c(Cl)c1"}, {"compound_id": 3453565, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-(DIFLUOROMETHOXY)-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "QENJNBXIEDGVLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23F2N3O2/c1-11-15(25-17(19)20)14(23(5)22-11)16(24)21-10-12-6-8-13(9-7-12)18(2,3)4/h6-9,17H,10H2,1-5H3,(H,21,24)", "smiles": "Cc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1OC(F)F"}, {"compound_id": 3450175, "pref_name": "OXYPHYSODIC ACID", "inchikey": "BQHHNAPTXQOPBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30O9/c1-3-5-7-9-15(27)11-14-12-18(29)22(30)24-20(14)26(33)34-19-13-17(28)21(25(31)32)16(23(19)35-24)10-8-6-4-2/h12-13,28-30H,3-11H2,1-2H3,(H,31,32)", "smiles": "CCCCCC(=O)Cc1cc(O)c(O)c2Oc3c(CCCCC)c(C(=O)O)c(O)cc3OC(=O)c12"}, {"compound_id": 3241304, "pref_name": "TRANS-A,A-EPOXYDIBENZYL", "inchikey": "ARCJQKUWGAZPFX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H", "smiles": "O1C(C=2C=CC=CC2)C1C=3C=CC=CC3"}, {"compound_id": 3252255, "pref_name": "2-BUTYL-5 OR 6-KETO-1,4-DIOXANE", "inchikey": "DVBUFRRUKPQWBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-2-3-4-7-5-11-8(9)6-10-7/h7H,2-6H2,1H3", "smiles": "CCCCC1COC(=O)CO1"}, {"compound_id": 3213778, "pref_name": "STEARYL STEARATE", "inchikey": "NKBWPOSQERPBFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3234564, "pref_name": "5-(SEC-PENTYL)BARBITURIC ACID", "inchikey": "QSELDKYOARDOCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2O3/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5-6H,3-4H2,1-2H3,(H2,10,11,12,13,14)", "smiles": "O=C1NC(=O)C(C(=O)N1)C(C)CCC"}, {"compound_id": 3242288, "pref_name": "N5-PHENYLPYRIDINE-2,5-DIAMINE", "inchikey": "RZBFVVRYQHWXAU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11N3/c12-11-7-6-10(8-13-11)14-9-4-2-1-3-5-9/h1-8,14H,(H2,12,13)", "smiles": "N=1C=C(C=CC1N)NC=2C=CC=CC2"}, {"compound_id": 3230188, "pref_name": "ETHYL 5-HYDROXY-2-METHYL-3-BENZOFURANCARBOXYLATE", "inchikey": "KSNVFCJUBJUTPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O4/c1-3-15-12(14)11-7(2)16-10-5-4-8(13)6-9(10)11/h4-6,13H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)oc2c1cc(O)cc2"}, {"compound_id": 3427018, "pref_name": "PROCYANIDIN B2", "inchikey": "XFZJEEAOWLFHDH-NFJBMHMQSA-N", "inchi": "InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1", "smiles": "O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c5ccc(O)c(O)c5)c2O[C@@H]1c6ccc(O)c(O)c6"}, {"compound_id": 3237699, "pref_name": "6-FLUORO-2-METHYLQUINOLINE", "inchikey": "GPIARMSVZOEZCV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8FN/c1-7-2-3-8-6-9(11)4-5-10(8)12-7/h2-6H,1H3", "smiles": "FC=1C=CC=2N=C(C=CC2C1)C"}, {"compound_id": 3455250, "pref_name": "4-(4-FLUOROBENZOYL)-3-MESITYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "XKFCZAJJDCWKKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23FO3/c1-14-12-15(2)19(16(3)13-14)20-21(22(26)17-6-8-18(25)9-7-17)24(28-23(20)27)10-4-5-11-24/h6-9,12-13H,4-5,10-11H2,1-3H3", "smiles": "Cc1cc(C)c(C2=C(C(=O)c3ccc(F)cc3)C4(CCCC4)OC2=O)c(C)c1"}, {"compound_id": 3435012, "pref_name": "2,6-DIFLUORO-N-(6-(P-TOLYLOXY)PYRIDAZIN-3-YLCARBAMOYL)BENZAMIDE", "inchikey": "RYKIEVPMMGXODJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F2N4O3/c1-11-5-7-12(8-6-11)28-16-10-9-15(24-25-16)22-19(27)23-18(26)17-13(20)3-2-4-14(17)21/h2-10H,1H3,(H2,22,23,24,26,27)", "smiles": "Cc1ccc(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)nn2)cc1"}, {"compound_id": 3454158, "pref_name": "(R)-N-SEC-BUTYL-2,3-DIMETHYL-5-[N'-(5 FLUORO-2-METHYLPHENYL)CARBAMOYL]-6-PYRAZINECARBOXAMIDE", "inchikey": "FBNIYTOAWGHEPJ-LLVKDONJSA-N", "inchi": "InChI=1S/C19H23FN4O2/c1-6-11(3)21-18(25)16-17(23-13(5)12(4)22-16)19(26)24-15-9-14(20)8-7-10(15)2/h7-9,11H,6H2,1-5H3,(H,21,25)(H,24,26)/t11-/m1/s1", "smiles": "CC[C@@H](C)NC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(F)ccc2C"}, {"compound_id": 3210636, "pref_name": "NAPHTHALENE, 1-(CHLOROMETHYL)-", "inchikey": "XMWGTKZEDLCVIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Cl/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2", "smiles": "ClCc1c2ccccc2ccc1"}, {"compound_id": 3435472, "pref_name": "METHYL 2-(6-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-7-FLUORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)ACETATE", "inchikey": "FXFRPXZBEBMUSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17FN2O6/c1-27-17(24)8-21-14-7-13(12(20)6-15(14)28-9-16(21)23)22-18(25)10-4-2-3-5-11(10)19(22)26/h6-7H,2-5,8-9H2,1H3", "smiles": "COC(=O)CN1C(=O)COc2cc(F)c(cc12)N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3221968, "pref_name": "M-[4-(2-CYANOETHYL)-4,5-DIHYDRO-5-OXO-3-[4-[(1-OXOHEXADECYL)AMINO]PHENYL]-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "ADSVMOOPQPIGEI-UHFFFAOYSA-N", "inchi": "InChI=1/C34H46N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-32(39)36-28-23-21-27(22-24-28)33-31(19-16-25-35)34(40)38(37-33)29-17-15-18-30(26-29)44(41,42)43/h15,17-18,21-24,26,31H,2-14,16,19-20H2,1H3,(H,36,39)(H,41,42,43)", "smiles": "N#CCCC1C(=O)N(N=C1C=2C=CC(=CC2)NC(=O)CCCCCCCCCCCCCCC)C3=CC=CC(=C3)S(=O)(=O)O"}, {"compound_id": 3441624, "pref_name": "4-METHYL-N-(4-METHYLTHIAZOL-2-YL)-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "REWCSQRVNPOJCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4OS2/c1-4-3-14-8(9-4)10-7(13)6-5(2)11-12-15-6/h3H,1-2H3,(H,9,10,13)", "smiles": "Cc1csc(NC(=O)c2snnc2C)n1"}, {"compound_id": 3262485, "pref_name": "1,4,5,6,7,7-HEXACHLOROBICYCLO[2.2.1]HEPT-5-ENE-2,3-DIMETHANOL", "inchikey": "GTSJHTSVFKEASK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8Cl6O2/c10-5-6(11)8(13)4(2-17)3(1-16)7(5,12)9(8,14)15/h3-4,16-17H,1-2H2", "smiles": "ClC1=C(Cl)C2(Cl)C(CO)C(CO)C1(Cl)C2(Cl)Cl"}, {"compound_id": 3437090, "pref_name": "2-(5,7-DIBROMO-2,3-DIOXO-2,3-DIHYDRO-1H-INDOL-1-YL)-N-(2-NITROPHENYL)ACETAMIDE", "inchikey": "PKJMHXCIVJCYFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Br2N3O5/c17-8-5-9-14(10(18)6-8)20(16(24)15(9)23)7-13(22)19-11-3-1-2-4-12(11)21(25)26/h1-6H,7H2,(H,19,22)", "smiles": "[O-][N+](=O)c1ccccc1NC(=O)CN2C(=O)C(=O)c3cc(Br)cc(Br)c23"}, {"compound_id": 3201595, "pref_name": "3-CYCLOPENTYLPROPENE", "inchikey": "NHIDGVQVYHCGEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14/c1-2-5-8-6-3-4-7-8/h2,8H,1,3-7H2", "smiles": "C=CCC1CCCC1"}, {"compound_id": 3458326, "pref_name": "(5-METHYL-2,4-DIOXO-6-(PHENYLTHIO)-3,4-DIHYDROPYRIMIDIN-1(2H)-YLOXY)METHYL ACETATE", "inchikey": "BJGFLRDDPFXLSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O5S/c1-9-12(18)15-14(19)16(21-8-20-10(2)17)13(9)22-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,18,19)", "smiles": "CC(=O)OCON1C(=O)NC(=O)C(=C1Sc2ccccc2)C"}, {"compound_id": 3458417, "pref_name": "1-(3-AMINOBENZYL)-6-BENZYL-5-HYDROXY-3-((3-METHYL-1H-INDAZOL-6-YL)METHYL)-4-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "VKSMOUZOXZTHNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H37N5O2/c1-24-30-17-15-28(20-31(30)38-37-24)23-39-32(18-16-25-9-4-2-5-10-25)34(41)33(21-26-11-6-3-7-12-26)40(35(39)42)22-27-13-8-14-29(36)19-27/h2-15,17,19-20,32-34,41H,16,18,21-23,36H2,1H3,(H,37,38)", "smiles": "Cc1n[nH]c2cc(CN3C(CCc4ccccc4)C(O)C(Cc5ccccc5)N(Cc6cccc(N)c6)C3=O)ccc12"}, {"compound_id": 3460007, "pref_name": "(2Z,4Z)-N-(2,4-DIMETHYBENZYL)-9-CHLORO-10-METHYL[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "VZXHZTTVLZWYTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN4S/c1-11-4-7-17(12(2)8-11)23-20-25-22-10-15-9-14-5-6-16(21)13(3)18(14)24-19(15)26-20/h4-10H,1-3H3,(H,23,25)", "smiles": "Cc1ccc(NC2=NN=Cc3cc4ccc(Cl)c(C)c4nc3S2)c(C)c1"}, {"compound_id": 3216897, "pref_name": "1-BROMOTETRADECANE", "inchikey": "KOFZTCSTGIWCQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3", "smiles": "BrCCCCCCCCCCCCCC"}, {"compound_id": 3241424, "pref_name": "BUTINAZOCINE", "inchikey": "YEFFVIUQXXNVGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO2/c1-4-5-9-19-10-8-18(21)15-12-14(20)7-6-13(15)11-16(19)17(18,2)3/h1,6-7,12,16,20-21H,5,8-11H2,2-3H3", "smiles": "CC1(C)C2Cc3ccc(O)cc3C1(O)CCN2CCC#C"}, {"compound_id": 3449299, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-FLUORO-2-METHOXYPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "RDAHDKOKAQLFDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12F3NO2/c1-21-14-7-9(17)5-6-10(14)13-8-22-16(20-13)15-11(18)3-2-4-12(15)19/h2-7,13H,8H2,1H3", "smiles": "COc1cc(F)ccc1C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3238945, "pref_name": "METHAZID", "inchikey": "WWCIFIOLOMCRET-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N6O2/c20-12(10-1-5-14-6-2-10)18-16-9-17-19-13(21)11-3-7-15-8-4-11/h1-8,16-17H,9H2,(H,18,20)(H,19,21)", "smiles": "O=C(NNCNNC(=O)c1ccncc1)c2ccncc2"}, {"compound_id": 2128262, "pref_name": "SOTRASTAURIN", "inchikey": "OAVGBZOFDPFGPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)", "smiles": "CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1"}, {"compound_id": 3441497, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-PHENYL-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "WIUBAWPIVCLZHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN4O3/c1-17(2,3)22-16(23)14(18)12(9-19-22)24-10-13-20-21-15(25-13)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccccc3"}, {"compound_id": 3439071, "pref_name": "4-(2-AMINO-BENZYL)-4-AZA-TRICYCLO[5.2.2.0*2,6*]UNDEC-8-ENE-3,5-DIONE", "inchikey": "FZJGDUSZIPGNBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O2/c18-13-4-2-1-3-12(13)9-19-16(20)14-10-5-6-11(8-7-10)15(14)17(19)21/h1-6,10-11,14-15H,7-9,18H2", "smiles": "Nc1ccccc1CN2C(=O)C3C4CCC(C=C4)C3C2=O"}, {"compound_id": 3245865, "pref_name": "3-IODOPENTANE", "inchikey": "VRQDQJYBWZERBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11I/c1-3-5(6)4-2/h5H,3-4H2,1-2H3", "smiles": "CCC(I)CC"}, {"compound_id": 3203400, "pref_name": "2-CHLORO-4,4'-DIFLUOROBENZOPHENONE", "inchikey": "XQFWXPFVJXIPIH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H7ClF2O/c14-12-7-10(16)5-6-11(12)13(17)8-1-3-9(15)4-2-8/h1-7H", "smiles": "O=C(C1=CC=C(F)C=C1)C2=CC=C(F)C=C2Cl"}, {"compound_id": 3224711, "pref_name": "2(1H)-QUINOLINONE, 4-HYDROXY-1-METHYL-3-[(3-NITROPHENYL)AZO]-", "inchikey": "XXSLVBDPACXUDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4O4/c1-19-13-8-3-2-7-12(13)15(21)14(16(19)22)18-17-10-5-4-6-11(9-10)20(23)24/h2-9,17H,1H3/b18-14-", "smiles": "CN1C(=O)/C(=NNc2cc(ccc2)[N+](=O)[O-])/C(=O)c2ccccc12"}, {"compound_id": 3435699, "pref_name": "(S)-1-(3-(5H-DIBENZ[B,F]AZEPINE-5-YL)-3-OXOPROPYL)PYRROLIDINE-2-CARBOXYLIC ACID", "inchikey": "LKFUOPORLOUZJT-FQEVSTJZSA-N", "inchi": "InChI=1S/C22H22N2O3/c25-21(13-15-23-14-5-10-20(23)22(26)27)24-18-8-3-1-6-16(18)11-12-17-7-2-4-9-19(17)24/h1-4,6-9,11-12,20H,5,10,13-15H2,(H,26,27)/t20-/m0/s1", "smiles": "OC(=O)[C@@H]1CCCN1CCC(=O)N2c3ccccc3C=Cc4ccccc24"}, {"compound_id": 3434822, "pref_name": "N'-(2-CHLOROBENZOYL)-N-(4-(TRIFLUOROMETHOXYL)PHENYL)-N-((4-TRIFLUOROMETHOXYL)BENZENAMINYLDITHIO)UREA", "inchikey": "DHSQUENBWMEEQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14ClF6N3O4S2/c23-18-4-2-1-3-17(18)19(33)30-20(34)32(14-7-11-16(12-8-14)36-22(27,28)29)38-37-31-13-5-9-15(10-6-13)35-21(24,25)26/h1-12,31H,(H,30,33,34)", "smiles": "FC(F)(F)Oc1ccc(NSSN(C(=O)NC(=O)c2ccccc2Cl)c3ccc(OC(F)(F)F)cc3)cc1"}, {"compound_id": 3211275, "pref_name": "BREVETOXIN 3", "inchikey": "BKMHDYJRAAJTAD-KTKRTIGZSA-N", "inchi": "InChI=1S/C50H72O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,26,28-42,44-45,51-52H,1,11-15,17-24H2,2-8H3/b10-9-", "smiles": "CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(C/C=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)CO)O)C)C)(OC6(CC5)C)C"}, {"compound_id": 3432009, "pref_name": "CHLORPYRIFOS-METHYL", "inchikey": "HRBKVYFZANMGRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3", "smiles": "COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3444580, "pref_name": "2-(4-(3-(4-METHOXYPHENYL)-3-OXO-2-PHENYLPROP-1-ENYL)PHENOXY)-N-OCTYLACETAMIDE", "inchikey": "YNEGNAFBDKYVSH-JJKYIXSRSA-N", "inchi": "InChI=1S/C32H37NO4/c1-3-4-5-6-7-11-22-33-31(34)24-37-29-18-14-25(15-19-29)23-30(26-12-9-8-10-13-26)32(35)27-16-20-28(36-2)21-17-27/h8-10,12-21,23H,3-7,11,22,24H2,1-2H3,(H,33,34)/b30-23+", "smiles": "CCCCCCCCNC(=O)COc1ccc(\\C=C(\\C(=O)c2ccc(OC)cc2)/c3ccccc3)cc1"}, {"compound_id": 3433290, "pref_name": "DIETHYL(2-FLUOROBENZAMIDO)(2-FLUOROPHENYL)METHYLPHOSPHONATE", "inchikey": "LRVOBXLROXGORT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20F2NO4P/c1-3-24-26(23,25-4-2)18(14-10-6-8-12-16(14)20)21-17(22)13-9-5-7-11-15(13)19/h5-12,18H,3-4H2,1-2H3,(H,21,22)", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1ccccc1F)c2ccccc2F"}, {"compound_id": 3257168, "pref_name": "3-O-CUMENYL-2-METHYLPROPIONALDEHYDE", "inchikey": "YLQPSXZFPBXHPC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O/c1-10(2)13-7-5-4-6-12(13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3", "smiles": "O=CC(C)CC=1C=CC=CC1C(C)C"}, {"compound_id": 3198699, "pref_name": "VENLAFAXINE MET 27 -629", "inchikey": "KGJIFKFZRCIRLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H43NO14/c1-30(2)13-16(14-7-9-15(40-3)10-8-14)29(11-5-4-6-12-29)44-28-21(35)22(20(34)24(43-28)26(38)39)41-27-19(33)17(31)18(32)23(42-27)25(36)37/h7-10,16-24,27-28,31-35H,4-6,11-13H2,1-3H3,(H,36,37)(H,38,39)", "smiles": "O(C3OC(C(O)=O)C(O)C(OC4OC(C(O)=O)C(O)C(O)C4O)C3O)C1(CCCCC1)C(CN(C)C)c2ccc(OC)cc2"}, {"compound_id": 3197267, "pref_name": "GLABRIDIN", "inchikey": "LBQIJVLKGVZRIW-ZDUSSCGKSA-N", "inchi": "InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1", "smiles": "CC1(C)OC2=C(C=C1)C1=C(C[C@@H](CO1)C1=C(O)C=C(O)C=C1)C=C2"}, {"compound_id": 3249968, "pref_name": "PHENANTHRENE, DIMETHYL (1,3-, 2,10-, 3,9-, AND 3,10-)", "inchikey": "UJUUQKOWULNFNG-UHFFFAOYSA-N", "smiles": "CC1=CC(C)=C2C=CC3=CC=CC=C3C2=C1"}, {"compound_id": 3437734, "pref_name": "8-OCTYL-BERBERINE CHLORIDE", "inchikey": "ALZVBUHMFGXAIR-UHFFFAOYSA-M", "inchi": "InChI=1S/C28H34NO4.ClH/c1-4-5-6-7-8-9-10-22-27-20(11-12-24(30-2)28(27)31-3)15-23-21-17-26-25(32-18-33-26)16-19(21)13-14-29(22)23;/h11-12,15-17H,4-10,13-14,18H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCc1c2c(OC)c(OC)ccc2cc3c4cc5OCOc5cc4CC[n+]13"}, {"compound_id": 3456360, "pref_name": "1-(2-(4-METHOXYBENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "CEWZSGRTCKZQDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O2S/c1-14-13-24(20(25)18(14)15-9-6-5-7-10-15)22(2,3)21-23-19-16(26-4)11-8-12-17(19)27-21/h5-12H,13H2,1-4H3", "smiles": "COc1cccc2sc(nc12)C(C)(C)N3CC(=C(C3=O)c4ccccc4)C"}, {"compound_id": 3446079, "pref_name": "1-CYCLOPROPYL-6-FLUORO-3-(5-((NAPHTHALEN-1-YLOXY)METHYL)-1,3,4-OXADIAZOL-2-YL)-7-(PIPERAZIN-1-YL)QUINOLIN-4(1H)-ONE", "inchikey": "LKTAGDFXYVLORH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26FN5O3/c30-23-14-21-24(15-25(23)34-12-10-31-11-13-34)35(19-8-9-19)16-22(28(21)36)29-33-32-27(38-29)17-37-26-7-3-5-18-4-1-2-6-20(18)26/h1-7,14-16,19,31H,8-13,17H2", "smiles": "Fc1cc2C(=O)C(=CN(C3CC3)c2cc1N4CCNCC4)c5oc(COc6cccc7ccccc67)nn5"}, {"compound_id": 3248663, "pref_name": "5-(DIMETHYLAMINO)-2-[[4-(DIMETHYLAMINO)PHENYL]AZO]-3-METHYL-1,3,4-THIADIAZOLIUM CHLORIDE", "inchikey": "XHBIKWBJNHJIOV-UHFFFAOYSA-M", "inchi": "InChI=1/C13H19N6S.ClH/c1-17(2)11-8-6-10(7-9-11)14-15-12-19(5)16-13(20-12)18(3)4;/h6-9H,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].C[n+]2nc(sc2N=Nc1ccc(cc1)N(C)C)N(C)C"}, {"compound_id": 3439076, "pref_name": "4-(5-BROMO-PYRIDIN-2-YL)-4-AZA-TRICYCLO[5.2.2.0*2,6*]UNDEC-8-ENE-3,5-DIONE", "inchikey": "FKENANOSKNCMGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13BrN2O2/c16-10-5-6-11(17-7-10)18-14(19)12-8-1-2-9(4-3-8)13(12)15(18)20/h1-2,5-9,12-13H,3-4H2", "smiles": "Brc1ccc(nc1)N2C(=O)C3C4CCC(C=C4)C3C2=O"}, {"compound_id": 3427394, "pref_name": "2-ACETYL-N-(3-CHLOROPYRIDIN-4-YL)-7-METHOXYBENZOFURAN-4-CARBOXAMIDE ", "inchikey": "SHWIKYNKCMPTHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O4/c1-9(21)15-7-11-10(3-4-14(23-2)16(11)24-15)17(22)20-13-5-6-19-8-12(13)18/h3-8H,1-2H3,(H,19,20,22)", "smiles": "COc1ccc(C(=O)Nc2ccncc2Cl)c3cc(oc13)C(=O)C"}, {"compound_id": 3256287, "pref_name": "PHENTHOATE", "inchikey": "XAMUDJHXFNRLCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3", "smiles": "CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1"}, {"compound_id": 3449275, "pref_name": "2-(2,6-DIFLUOROPHENYL)-5-PHENYL-4,5-DIHYDROTHIAZOLE", "inchikey": "VWMYICUUTTWPLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11F2NS/c16-11-7-4-8-12(17)14(11)15-18-9-13(19-15)10-5-2-1-3-6-10/h1-8,13H,9H2", "smiles": "Fc1cccc(F)c1C2=NCC(S2)c3ccccc3"}, {"compound_id": 3438674, "pref_name": "3,3,4A-TRIMETHYL-1-THIOXO-1,2,3,4,4A,5-HEXAHYDRO-BENZO[4,5]IMIDAZO[1,2-C]PYRIMIDINE-8-CARBONITRILE", "inchikey": "HZFIMAYZPGPKFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4S/c1-13(2)8-14(3)16-10-5-4-9(7-15)6-11(10)18(14)12(19)17-13/h4-6,16H,8H2,1-3H3,(H,17,19)", "smiles": "CC1(C)CC2(C)Nc3ccc(cc3N2C(=S)N1)C#N"}, {"compound_id": 3225719, "pref_name": "3-METHOXYFLAVONE", "inchikey": "ZAIANDVQAMEDFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-18-16-14(17)12-9-5-6-10-13(12)19-15(16)11-7-3-2-4-8-11/h2-10H,1H3", "smiles": "COC1=C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3"}, {"compound_id": 3454686, "pref_name": "(E)-2-(2-((4-ISOPROPOXYPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "WASXMPGUFWCBAN-ZBJSNUHESA-N", "inchi": "InChI=1S/C20H24N2O4/c1-14(2)26-17-11-9-16(10-12-17)25-13-15-7-5-6-8-18(15)19(22-24-4)20(23)21-3/h5-12,14H,13H2,1-4H3,(H,21,23)/b22-19+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(OC(C)C)cc2"}, {"compound_id": 3457691, "pref_name": "4-((2,5-DICHLOROPHENYLAMINO)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "FAJTYAVLFLHHES-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl2N3O3/c1-23-12-5-3-11(4-6-12)21-15(16(22)24-20-21)9-19-14-8-10(17)2-7-13(14)18/h2-8,19H,9H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3cc(Cl)ccc3Cl"}, {"compound_id": 3431349, "pref_name": "(S)-3-AMINO-1-(3-HYDROXYPHENYL)-4-(1H-IMIDAZOL-4-YL)BUTAN-2-ONE DIHYDROCHLORIDE", "inchikey": "OWSTVHONZSUXKL-LTCKWSDVSA-N", "inchi": "InChI=1S/C13H15N3O2.2ClH/c14-12(6-10-7-15-8-16-10)13(18)5-9-2-1-3-11(17)4-9;;/h1-4,7-8,12,17H,5-6,14H2,(H,15,16);2*1H/t12-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc2cccc(O)c2"}, {"compound_id": 3261342, "pref_name": "(2S)-N-[(2S,3R)-4-[(3S,4AS,8AS)-3-(TERT-BUTYLCARBAMOYL)-7-HYDROXY-DECAHYDROISOQUINOLIN-2-YL]-3-HYDROXY-1-PHENYLBUTAN-2-YL]-2-[(QUINOLIN-2-YL)FORMAMIDO]BUTANEDIAMIDE", "inchikey": "YHJGQHOJUFVUIN-XFHLUWSMSA-N", "inchi": "InChI=1S/C38H50N6O6/c1-38(2,3)43-37(50)32-19-25-13-15-27(45)18-26(25)21-44(32)22-33(46)30(17-23-9-5-4-6-10-23)41-36(49)31(20-34(39)47)42-35(48)29-16-14-24-11-7-8-12-28(24)40-29/h4-12,14,16,25-27,30-33,45-46H,13,15,17-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)/t25-,26+,27?,30-,31-,32-,33+/m0/s1", "smiles": "CC(C)(C)N=C([C@@H]1C[C@@H]2CCC(C[C@@H]2CN1C[C@H]([C@H](Cc1ccccc1)N=C([C@H](CC(=N)O)NC(=O)c1ccc2ccccc2n1)O)O)O)O"}, {"compound_id": 3225552, "pref_name": "1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL LACTATE", "inchikey": "PKKVIPFBICXMFP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O3/c1-8(14)11(15)16-10-7-9-5-6-13(10,4)12(9,2)3/h8-10,14H,5-7H2,1-4H3", "smiles": "O=C(OC1CC2CCC1(C)C2(C)C)C(O)C"}, {"compound_id": 3445319, "pref_name": "2-[3-(1,3-DIHYDROXY-2-METHYLPROP-2-YLAMINO)PROPYL]ISOINDOLE-1,3-DIONE", "inchikey": "AMZNSMGWEXFPJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O4/c1-15(9-18,10-19)16-7-4-8-17-13(20)11-5-2-3-6-12(11)14(17)21/h2-3,5-6,16,18-19H,4,7-10H2,1H3", "smiles": "CC(CO)(CO)NCCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3231881, "pref_name": "PUMILIOTOXIN A", "inchikey": "CUBVJLHFQCEJGM-BQAOJKSRSA-N", "inchi": "InChI=1S/C19H33NO2/c1-5-17(21)15(3)9-8-14(2)11-16-12-19(4,22)18-7-6-10-20(18)13-16/h9,11,14,17-18,21-22H,5-8,10,12-13H2,1-4H3/b15-9+,16-11-/t14?,17-,18?,19-/m0/s1", "smiles": "CC[C@H](O)C(C)=CCC(C)C=C1/CN2CCCC2[C@@](C)(O)C1"}, {"compound_id": 3222967, "pref_name": "TRIS(2-METHOXYETHOXY)VINYLSILANE", "inchikey": "WOXXJEVNDJOOLV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O6Si/c1-5-18(15-9-6-12-2,16-10-7-13-3)17-11-8-14-4/h5H,1,6-11H2,2-4H3", "smiles": "O(C)CCO[Si](OCCOC)(OCCOC)C=C"}, {"compound_id": 3231121, "pref_name": "MICROCYSTIN YR", "inchikey": "OWHASZQTEFAUJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)", "smiles": "COC(Cc1ccccc1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O"}, {"compound_id": 3255832, "pref_name": "2-CHLORO-6-METHOXYBENZOIC ACID", "inchikey": "JUOHBAJZQDTICO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "COc1cccc(Cl)c1C(=O)O"}, {"compound_id": 3457398, "pref_name": "(E)-2,2'-(TRIAZ-1-ENE-1,3-DIYL)BIS(1,3,4-THIADIAZOLE)", "inchikey": "NLIASQMYGLBFBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3N7S2/c1-5-7-3(12-1)9-11-10-4-8-6-2-13-4/h1-2H,(H,7,8,9,10)", "smiles": "N(N=Nc1nncs1)c2nncs2"}, {"compound_id": 2124096, "pref_name": "GEMIFLOXACIN MESYLATE", "inchikey": "JIYMVSQRGZEYAX-CWUUNJJBSA-N", "inchi": "InChI=1S/C18H20FN5O4.CH4O3S/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17;1-5(2,3)4/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27);1H3,(H,2,3,4)/b22-14+;", "smiles": "CO/N=C1\\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O"}, {"compound_id": 3224434, "pref_name": "ETHYL LEVULINATE", "inchikey": "GMEONFUTDYJSNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3", "smiles": "CCOC(=O)CCC(C)=O"}, {"compound_id": 3249869, "pref_name": "3-(2,5-DIMETHYLPHENYL)-3-HYDROXY-8-METHOXY-1-AZASPIRO[4.5]DECANE-2,4-DIONE", "inchikey": "XOVCVOLJZHNHLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)", "smiles": "COC1CCC2(CC1)NC(=O)C(O)(C2=O)c1cc(C)ccc1C"}, {"compound_id": 3262022, "pref_name": "2,5-ANHYDRO-3,4-DIDEOXYHEXITOL", "inchikey": "YCZZQSFWHFBKMU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2", "smiles": "OCC1OC(CO)CC1"}, {"compound_id": 2126414, "pref_name": "DELAFLOXACIN", "inchikey": "DYDCPNMLZGFQTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)", "smiles": "Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F"}, {"compound_id": 3445216, "pref_name": "METHYL 12-(P-METHOXYPHENYL)-AMINO-13-NITRO-7-OXO DEHYDRODEISOPROPYLABIETATE", "inchikey": "VNAIJAGZIWLDCA-QLBJFCOMSA-N", "inchi": "InChI=1S/C25H28N2O6/c1-24-10-5-11-25(2,23(29)33-4)22(24)14-21(28)17-12-20(27(30)31)19(13-18(17)24)26-15-6-8-16(32-3)9-7-15/h6-9,12-13,22,26H,5,10-11,14H2,1-4H3/t22-,24-,25-/m1/s1", "smiles": "COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC(=O)c3cc(c(Nc4ccc(OC)cc4)cc23)[N+](=O)[O-]"}, {"compound_id": 3458396, "pref_name": "(E)-N'-(4-HYDROXY-3-METHOXYBENZYLIDENE)-2-(2-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)THIAZOL-4-YL)ACETOHYDRAZIDE", "inchikey": "LZYANADLCNZFJG-IBBHUPRXSA-N", "inchi": "InChI=1S/C28H25F2N5O3S/c1-38-25-12-17(10-11-24(25)36)15-31-33-26(37)13-19-16-39-28(32-19)35-23(27-20(29)8-5-9-21(27)30)14-22(34-35)18-6-3-2-4-7-18/h2-12,15,19,23,36H,13-14,16H2,1H3,(H,33,37)/b31-15+", "smiles": "COc1cc(\\C=N\\NC(=O)CC2CSC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5)ccc1O"}, {"compound_id": 3252479, "pref_name": "6-ETHYL-2,3-DIMETHYLPYRIDINE", "inchikey": "MMOOOQAABWPBQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-4-9-6-5-7(2)8(3)10-9/h5-6H,4H2,1-3H3", "smiles": "CCc1ccc(C)c(C)n1"}, {"compound_id": 3455948, "pref_name": "2-(3-ETHYL-5-METHYL-1H-PYRAZOL-1-YL)-4-METHYLPYRIMIDINE", "inchikey": "ROADQOQDRNIJEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4/c1-4-10-7-9(3)15(14-10)11-12-6-5-8(2)13-11/h5-7H,4H2,1-3H3", "smiles": "CCc1cc(C)n(n1)c2nccc(C)n2"}, {"compound_id": 2124095, "pref_name": "GEMFIBROZIL", "inchikey": "HEMJJKBWTPKOJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)", "smiles": "Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1"}, {"compound_id": 3256622, "pref_name": "(20R)-5\u00df-PREGNANE-3A,17,20-TRIOL", "inchikey": "SCPADBBISMMJAW-OYMMSLOLSA-N", "inchi": "InChI=1/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3", "smiles": "C[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3199901, "pref_name": "BENZENESULFENYL CHLORIDE, 2-NITRO-", "inchikey": "NTNKNFHIAFDCSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO2S/c7-11-6-4-2-1-3-5(6)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1c(SCl)cccc1"}, {"compound_id": 3249591, "pref_name": "2,3-DIBROMO-2-METHYLBUTYRONITRILE", "inchikey": "SBFUFGSTQOIQIN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7Br2N/c1-4(6)5(2,7)3-8/h4H,1-2H3", "smiles": "N#CC(Br)(C)C(Br)C"}, {"compound_id": 3204439, "pref_name": "(R*,S*)-(\u00b1)A-[1-(METHYLBENZYLAMINO)ETHYL]BENZYL ALCOHOL HYDROCHLORIDE", "inchikey": "KLNGFIBGXXNTLD-YOEHRIQHSA-N", "inchi": "InChI=1S/C17H21NO/c1-14(17(19)16-11-7-4-8-12-16)18(2)13-15-9-5-3-6-10-15/h3-12,14,17,19H,13H2,1-2H3/t14-,17-/m0/s1", "smiles": "[Cl-].C[C@@H]([C@H](O)c1ccccc1)N(C)Cc2ccccc2.[H+]"}, {"compound_id": 3236601, "pref_name": "TALOXIMINE", "inchikey": "KNACCLOTDOKFDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4O2/c1-16(2)7-8-18-12-10-6-4-3-5-9(10)11(15-17)13-14-12/h3-6,10,13H,7-8H2,1-2H3", "smiles": "CN(C)CCOC1=C2C=CC=CC2=C(NN1)N=O"}, {"compound_id": 2125141, "pref_name": "RESCINNAMINE", "inchikey": "SZLZWPPUNLXJEA-QEGASFHISA-N", "inchi": "InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1", "smiles": "COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC"}, {"compound_id": 3245019, "pref_name": "PHOSPHOROUS TRICHLORIDE, REACTION PRODUCTS WITH 1,1'-BIPHENYL AND 2,4-BIS(1,1-DIMETHYLETHYL)PHENOL", "inchikey": "BEIOEBMXPVYLRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C68H92O4P2/c1-61(2,3)47-29-37-57(53(41-47)65(13,14)15)69-73(70-58-38-30-48(62(4,5)6)42-54(58)66(16,17)18)51-33-25-45(26-34-51)46-27-35-52(36-28-46)74(71-59-39-31-49(63(7,8)9)43-55(59)67(19,20)21)72-60-40-32-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3", "smiles": "CC(C)(C)c1ccc(OP(Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c2ccc(cc2)-c2ccc(cc2)P(Oc2ccc(cc2C(C)(C)C)C(C)(C)C)Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c(c1)C(C)(C)C"}, {"compound_id": 3197055, "pref_name": "4,7-METHANO-1H-INDENE, 3A,4,5,6,7,7A-HEXAHYDRO-", "inchikey": "HANKSFAYJLDDKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,7-10H,3-6H2", "smiles": "C1CC2CC1C1CC=CC21"}, {"compound_id": 3247728, "pref_name": "ANGUSTMYCIN A", "inchikey": "UZSSGAOAYPICBZ-SOCHQFKDSA-N", "inchi": "InChI=1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8-,11-/m1/s1", "smiles": "C=C1[C@H]([C@H]([C@](O1)(CO)n2cnc3c2ncnc3N)O)O"}, {"compound_id": 3437349, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])-3-[N-{(3-CHLORO-2-OXO-4-(3-METHOXY-4-HYDROXY PHENYL)AZETIDINE-1-YL)AMINO}CARBONYL]QUINOLINE", "inchikey": "RCUGDQQDGWIFDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18Cl2N4O5/c1-10-7-17(25)28-14-5-4-12-20(18(10)14)27-9-13(22(12)32)23(33)29-30-21(19(26)24(30)34)11-3-6-15(31)16(8-11)35-2/h3-9,19,21,31H,1-2H3,(H,27,32)(H,29,33)", "smiles": "COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)C3=CNc4c(ccc5nc(Cl)cc(C)c45)C3=O"}, {"compound_id": 3453902, "pref_name": "1-(4-METHOXYBENZYL)-2-PHENYL-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "JCBKVSGXEFJPGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O/c1-20-16-9-7-14(8-10-16)13-19-12-11-18-17(19)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3", "smiles": "COc1ccc(CN2CCN=C2c3ccccc3)cc1"}, {"compound_id": 3246533, "pref_name": "FENOBUCARB", "inchikey": "DIRFUJHNVNOBMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)", "smiles": "CCC(C)c1ccccc1OC(=O)NC"}, {"compound_id": 3432509, "pref_name": "N-M-TOLYLCINNAMAMIDE", "inchikey": "DCZZGCCJBFBLOX-ZHACJKMWSA-N", "inchi": "InChI=1S/C16H15NO/c1-13-6-5-9-15(12-13)17-16(18)11-10-14-7-3-2-4-8-14/h2-12H,1H3,(H,17,18)/b11-10+", "smiles": "Cc1cccc(NC(=O)\\C=C\\c2ccccc2)c1"}, {"compound_id": 3445950, "pref_name": "3-(4-CHLOROPHENYL)-2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)PROPANOIC ACID", "inchikey": "XVASFSUFISWOJD-WGLDCMSFSA-N", "inchi": "InChI=1S/C40H58ClNO4/c1-35(2)18-20-40(24-33(44)42-29(34(45)46)22-25-8-10-26(41)11-9-25)21-19-38(6)27(28(40)23-35)12-13-31-37(5)16-15-32(43)36(3,4)30(37)14-17-39(31,38)7/h8-12,28-32,43H,13-24H2,1-7H3,(H,42,44)(H,45,46)/t28-,29?,30-,31+,32-,37-,38+,39+,40+/m0/s1", "smiles": "CC1(C)CC[C@]2(CC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]2C1"}, {"compound_id": 3206750, "pref_name": "2',5'-DIETHOXY-4'-NITROBENZANILIDE", "inchikey": "BNPJJUAYGVZHHG-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18N2O5/c1-3-23-15-11-14(19(21)22)16(24-4-2)10-13(15)18-17(20)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3,(H,18,20)", "smiles": "O=C(NC1=CC(OCC)=C(C=C1OCC)[N+](=O)[O-])C=2C=CC=CC2"}, {"compound_id": 3259334, "pref_name": "BENZOIC ACID, 4-[[2-(ACETYLAMINO)-4-[BIS(3-METHOXY-3-OXOPROPYL)AMINO]PHENYL]AZO]-, METHYL ESTER", "inchikey": "HMRLZWZWXRVZDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O7/c1-16(29)25-21-15-19(28(13-11-22(30)33-2)14-12-23(31)34-3)9-10-20(21)27-26-18-7-5-17(6-8-18)24(32)35-4/h5-10,15H,11-14H2,1-4H3,(H,25,29)/b27-26+", "smiles": "COC(=O)CCN(CCC(=O)OC)c1cc(NC(=O)C)c(cc1)N=Nc1ccc(cc1)C(=O)OC"}, {"compound_id": 3213948, "pref_name": "DEMETON-S-METHYLSULPHON", "inchikey": "PZIRJMYRYORVIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3", "smiles": "CCS(=O)(=O)CCSP(=O)(OC)OC"}, {"compound_id": 3251276, "pref_name": "DISODIUM 5-[[4-[[4-[(4-HYDROXYPHENYL)AZO]-6(OR 7)-SULPHONATO-1-NAPHTHYL]AZO][1,1-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "MPPGINSLDHRSOT-QKUMLGGISA-N", "inchi": "InChI=1S/C35H24N6O7S/c42-27-12-9-25(10-13-27)38-41-33-17-16-32(29-15-14-28(20-30(29)33)49(46,47)48)40-37-24-7-3-22(4-8-24)21-1-5-23(6-2-21)36-39-26-11-18-34(43)31(19-26)35(44)45/h1-20,25-26H,(H,44,45)(H,46,47,48)/b39-36+,40-37?,41-38+", "smiles": "[Na+].[Na+].[O-]C(=O)C1=CC(C=CC1=O)=N/Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(NN=C5C=CC(=O)C=C5)c6cc(ccc46)[S]([O-])(=O)=O"}, {"compound_id": 3229349, "pref_name": "HEPT-1-EN-4-OL", "inchikey": "AQTUHJABKZECGA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O/c1-3-5-7(8)6-4-2/h3,7-8H,1,4-6H2,2H3", "smiles": "OC(CC=C)CCC"}, {"compound_id": 3456756, "pref_name": "1-(3,4-DIHYDRO-3-(4-FLUOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YL)-QUINAZOLIN-4-YL)PROPAN-2-ONE", "inchikey": "BLNGSWWCDGWBTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16FN5O/c1-13(26)10-18-16-4-2-3-5-17(16)23-19(24-12-21-11-22-24)25(18)15-8-6-14(20)7-9-15/h2-9,11-12,18H,10H2,1H3", "smiles": "CC(=O)CC1N(C(=Nc2ccccc12)n3cncn3)c4ccc(F)cc4"}, {"compound_id": 3202646, "pref_name": "2-HEPTADECYLIDENE-4-HEXADECYLOXETAN-3-ONE", "inchikey": "JITFPKAUEWZAOD-LAPDZXRHNA-N", "inchi": "InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(37)34(38-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3/b35-33+/t34-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCC=C1OC(CCCCCCCCCCCCCCCC)C1=O"}, {"compound_id": 3431913, "pref_name": "3-(FURAN-2-YL)-1-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "IHVZZXXTLZVZKT-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H9NO4/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)\\C=C\\c2occc2"}, {"compound_id": 3444850, "pref_name": "4-(4-(HEXYLOXY)PHENYL)-3-(4-FLUOROPHENYL)-4H-1,2,4-TRIAZOLE", "inchikey": "NRTZHPFQEBANQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22FN3O/c1-2-3-4-5-14-25-19-12-10-18(11-13-19)24-15-22-23-20(24)16-6-8-17(21)9-7-16/h6-13,15H,2-5,14H2,1H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2c3ccc(F)cc3"}, {"compound_id": 3223887, "pref_name": "1-METHYLPYRROLIDIN-3-YL CYCLOPENTYLPHENYLGLYCOLATE", "inchikey": "OVGMKPGXRHJNKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H25NO3/c1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14/h2-4,7-8,15-16,21H,5-6,9-13H2,1H3", "smiles": "O=C(OC1CN(C)CC1)C(O)(C=2C=CC=CC2)C3CCCC3"}, {"compound_id": 3217229, "pref_name": "DIMETHYL (3-OXO-2-PENTYLCYCLOPENTYL)MALONATE", "inchikey": "ROZSFNKSMIZYLM-UHFFFAOYNA-N", "inchi": "InChI=1S/C15H24O5/c1-4-5-6-7-10-11(8-9-12(10)16)13(14(17)19-2)15(18)20-3/h10-11,13H,4-9H2,1-3H3/t10-,11+/m0/s1", "smiles": "CCCCCC1C(CCC1=O)C(C(=O)OC)C(=O)OC"}, {"compound_id": 3456386, "pref_name": "CEDRELONE ACETATE", "inchikey": "JNXRHONHDZDCRB-ZVLDLJJCSA-N", "inchi": "InChI=1S/C28H32O6/c1-15(29)33-21-22-24(2,3)19(30)8-10-25(22,4)18-7-11-26(5)17(16-9-12-32-14-16)13-20-28(26,34-20)27(18,6)23(21)31/h8-10,12,14,17-18,20H,7,11,13H2,1-6H3/t17-,18+,20+,25+,26-,27-,28+/m0/s1", "smiles": "CC(=O)OC1=C2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45[C@]3(C)C1=O)c6cocc6"}, {"compound_id": 3238105, "pref_name": "5-CHLORO-2-[2-[4-[(2-CYANOETHYL)METHYLAMINO]PHENYL]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM CHLORIDE", "inchikey": "RJGCNXIGYJWDRB-UHFFFAOYSA-M", "inchi": "InChI=1/C23H25ClN3.ClH/c1-23(2)20-16-18(24)9-12-21(20)27(4)22(23)13-8-17-6-10-19(11-7-17)26(3)15-5-14-25;/h6-13,16H,5,15H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].N#CCCN(C1=CC=C(C=C1)C=CC2=[N+](C=3C=CC(Cl)=CC3C2(C)C)C)C"}, {"compound_id": 3460476, "pref_name": "9-BENZYL-6-(1-METHYL-1H-TETRAZOL-5-YLTHIO)-9HPURINE", "inchikey": "YVOUJADSFCQIBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N8S/c1-21-14(18-19-20-21)23-13-11-12(15-8-16-13)22(9-17-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3", "smiles": "Cn1nnnc1Sc2ncnc3c2ncn3Cc4ccccc4"}, {"compound_id": 3207323, "pref_name": "ALLYL OLEATE", "inchikey": "SOAVQBSGNVIIEI-QXMHVHEDSA-N", "inchi": "InChI=1/C21H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h4,11-12H,2-3,5-10,13-20H2,1H3", "smiles": "O=C(OCC=C)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3250890, "pref_name": "2-PYRIDYL ISOTHIOCYANATE", "inchikey": "WFJPRCMYUOOTNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2S/c9-5-8-6-3-1-2-4-7-6/h1-4H", "smiles": "S=C=Nc1ccccn1"}, {"compound_id": 3444016, "pref_name": "BIS(3-PHENYLPROPYL)4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "VRYJJKQSNCNWMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H36ClN3O4/c1-4-25-35-29(30(33)36-25)28-26(31(37)39-19-11-17-23-13-7-5-8-14-23)21(2)34-22(3)27(28)32(38)40-20-12-18-24-15-9-6-10-16-24/h5-10,13-16,28,34H,4,11-12,17-20H2,1-3H3,(H,35,36)", "smiles": "CCc1nc(Cl)c([nH]1)C2C(=C(C)NC(=C2C(=O)OCCCc3ccccc3)C)C(=O)OCCCc4ccccc4"}, {"compound_id": 3252876, "pref_name": "2,5-DIBROMOTOLUENE", "inchikey": "QKEZTJYRBHOKHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Br2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3", "smiles": "Cc1c(Br)ccc(Br)c1"}, {"compound_id": 3447803, "pref_name": "N-OCTANOYL-3-PYRROLINE", "inchikey": "ADEZFTIPKSHFFD-UHFFFAOYSA-N", "inchi": 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"smiles": "[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(C(=C3)S(=O)(=O)NC=4C=CC=CC4)C)=CC=CC2C1"}, {"compound_id": 3255814, "pref_name": "CYTIDYLYL-(5'<U+2192>3')-URIDINE", "inchikey": "LENQVXALZPDAFB-UHFFFAOYSA-N", "inchi": "InChI=1/C18H24N5O13P/c19-9-1-3-22(17(29)20-9)15-12(27)11(26)8(35-15)6-33-37(31,32)36-14-7(5-24)34-16(13(14)28)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,32)(H2,19,20,29)(H,21,25,30)", "smiles": "O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OC3C(O)C(OC3CO)N4C=CC(=O)NC4=O)C(O)C2O"}, {"compound_id": 3428055, "pref_name": "PYRIDIN-3-YLMETHYL 4-(2-AMINO-5-FLUOROPHENYLCARBAMOYL)BENZYLCARBAMATE ", "inchikey": "MIXOCOJVVUYECQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19FN4O3/c22-17-7-8-18(23)19(10-17)26-20(27)16-5-3-14(4-6-16)12-25-21(28)29-13-15-2-1-9-24-11-15/h1-11H,12-13,23H2,(H,25,28)(H,26,27)", "smiles": "Nc1ccc(F)cc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2"}, {"compound_id": 3430035, "pref_name": "INDIRUBIN 2", "inchikey": "TYNCGTPANDPODX-WAVHTBQISA-N", "inchi": 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"InChI=1S/C23H25ClN4O/c24-19-6-2-4-8-21(19)26-23(29)9-10-27-11-12-28-15-22-18(13-16(28)14-27)17-5-1-3-7-20(17)25-22/h1-8,16,25H,9-15H2,(H,26,29)", "smiles": "Clc1ccccc1NC(=O)CCN2CCN3Cc4[nH]c5ccccc5c4CC3C2"}, {"compound_id": 3243417, "pref_name": "3,5-DIMETHYLANISOLE", "inchikey": "JCHJBEZBHANKGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-7-4-8(2)6-9(5-7)10-3/h4-6H,1-3H3", "smiles": "COc1cc(C)cc(C)c1"}, {"compound_id": 3208561, "pref_name": "3-METHYLNONAN-1-AL", "inchikey": "AINZHCCLJXQMHM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-3-4-5-6-7-10(2)8-9-11/h9-10H,3-8H2,1-2H3", "smiles": "O=CCC(C)CCCCCC"}, {"compound_id": 3245136, "pref_name": "C13 ALCOHOL, 2 EO, 2 PO", "inchikey": "UNGXUPLXFXNPCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-16-26-20-22(2)28-21-23(3)27-19-18-25-17-15-24/h22-24H,4-21H2,1-3H3", "smiles": "CCCCCCCCCCCCCOCC(C)OCC(C)OCCOCCO"}, {"compound_id": 3207910, "pref_name": "P-PIPERIDINOPHENOL", "inchikey": "FJTDDUIPUAXKSP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO/c13-11-6-4-10(5-7-11)12-8-2-1-3-9-12/h4-7,13H,1-3,8-9H2", "smiles": "OC1=CC=C(C=C1)N2CCCCC2"}, {"compound_id": 3436131, "pref_name": "MENTHOL LACTAM", "inchikey": "PUUQDDMRHVFUDQ-BDAKNGLRSA-N", "inchi": "InChI=1S/C10H19NO/c1-7(2)9-5-4-8(3)6-10(12)11-9/h7-9H,4-6H2,1-3H3,(H,11,12)/t8-,9+/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)CC(=O)N1"}, {"compound_id": 3195084, "pref_name": "1-[3-[2-(4-FLUOROPHENYL)-1,3-DIOXOLAN-2-YL]PROPYL]-N-(2-NITROPHENYL)PIPERIDIN-4-AMINE", "inchikey": "SWWABTYZAPRWPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C23H28FN3O4/c24-19-8-6-18(7-9-19)23(30-16-17-31-23)12-3-13-26-14-10-20(11-15-26)25-21-4-1-2-5-22(21)27(28)29/h1-2,4-9,20,25H,3,10-17H2", "smiles": "O=[N+]([O-])C=1C=CC=CC1NC2CCN(CCCC3(OCCO3)C4=CC=C(F)C=C4)CC2"}, {"compound_id": 3207895, "pref_name": "ISOPROPYL ISOTHIOCYANATE", "inchikey": "VHBFEIBMZHEWSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3", "smiles": "CC(C)N=C=S"}, {"compound_id": 3254225, "pref_name": "C.I. PIGMENT YELLOW 189", "inchikey": "SDJDMXMMBPMNRX-UHFFFAOYSA-N", "inchi": "InChI=1S/Ni.47O.20Ti.2W/q+2;47*-2;20*+4;2*+6", "smiles": "[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ni++].[W+6].[W+6]"}, {"compound_id": 3445612, "pref_name": "N,N'-BIS(4-CHLOROPHENYL)-4-(4-(DIMETHYLAMINO)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE", "inchikey": "IQVXRXRYJGKMBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28Cl2N4O2/c1-17-25(28(36)33-22-11-7-20(30)8-12-22)27(19-5-15-24(16-6-19)35(3)4)26(18(2)32-17)29(37)34-23-13-9-21(31)10-14-23/h5-16,27,32H,1-4H3,(H,33,36)(H,34,37)", "smiles": "CN(C)c1ccc(cc1)C2C(=C(C)NC(=C2C(=O)Nc3ccc(Cl)cc3)C)C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3444785, "pref_name": "2-(3-(4-CHLORO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)-N-(4-CHLOROPHENYL)ACETAMIDE", "inchikey": "UWURZEVXIGOZBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl2N5O2/c1-10-17(19)11(2)24(21-10)14-7-8-16(26)23(22-14)9-15(25)20-13-5-3-12(18)4-6-13/h3-8H,9H2,1-2H3,(H,20,25)", "smiles": "Cc1nn(C2=NN(CC(=O)Nc3ccc(Cl)cc3)C(=O)C=C2)c(C)c1Cl"}, {"compound_id": 3256478, "pref_name": "C14 ALKYL POLYGLYCOSIDE", "inchikey": "ORUDEUCNYHCHPB-OUUBHVDSSA-N", "inchi": "InChI=1S/C20H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-20-19(24)18(23)17(22)16(15-21)26-20/h16-24H,2-15H2,1H3/t16-,17-,18+,19-,20-/m1/s1", "smiles": "O(CCCCCCCCCCCCCC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO"}, {"compound_id": 3250239, "pref_name": "ACETIC ACID, HYDROXY-, 1,2-ETHANEDIYL ESTER", "inchikey": "KCZIRQGMWBGPRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O6/c7-3-5(9)11-1-2-12-6(10)4-8/h7-8H,1-4H2", "smiles": "OCC(=O)OCCOC(=O)CO"}, {"compound_id": 3217821, "pref_name": "C17-ALKYL BENZYL DIMETHYL QUATENARY AMMONIUM", "inchikey": "NVTGIHULGRHJOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H48N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(2,3)25-26-22-19-18-20-23-26/h18-20,22-23H,4-17,21,24-25H2,1-3H3/q+1", "smiles": "CCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1"}, {"compound_id": 3232869, "pref_name": "3-AMINO-4-CHLOROBENZOIC ACID", "inchikey": "DMGFVJVLVZOSOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)", "smiles": "Nc1cc(ccc1Cl)C(O)=O"}, {"compound_id": 3213014, "pref_name": "4,6-DICHLOROPYRIMIDINE", "inchikey": "XJPZKYIHCLDXST-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Cl2N2/c5-3-1-4(6)8-2-7-3/h1-2H", "smiles": "Clc1cc(Cl)ncn1"}, {"compound_id": 3457809, "pref_name": "2-(3-METHOXY-4-HYDROXYBENZYLIDENE)-N-(4-METHYLPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "ALMMEHOJOZKPOL-LICLKQGHSA-N", "inchi": "InChI=1S/C16H17N3O3/c1-11-3-6-13(7-4-11)18-16(21)19-17-10-12-5-8-14(20)15(9-12)22-2/h3-10,20H,1-2H3,(H2,18,19,21)/b17-10+", "smiles": "COc1cc(\\C=N\\NC(=O)Nc2ccc(C)cc2)ccc1O"}, {"compound_id": 3245240, "pref_name": "2-[2,5-DIMETHOXY-4-(TRIFLUOROMETHYL)PHENYL]ETHAN-1-AMINE", "inchikey": "LYXGNMLWYONZID-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3", "smiles": "COC1=CC(=C(C=C1CCN)OC)C(F)(F)F"}, {"compound_id": 3200641, "pref_name": "1-HEXEN-3-ONE", "inchikey": "JTHNLKXLWOXOQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3", "smiles": "CCCC(=O)C=C"}, {"compound_id": 3445884, "pref_name": "6,7-DIBROMO-1,7-BIS-[3-(4-NITROPHENYLAZO)-4-HYDROXY-5-METHOXY]HEPTA-1-ENE-3,5-DIONE", "inchikey": "NRTHYMDJJORAFX-XHZRBIMKSA-N", "inchi": "InChI=1S/C27H23Br2N3O8/c1-39-22-13-15(3-10-19(22)33)4-11-21(35)26(31-30-17-6-8-18(9-7-17)32(37)38)27(36)25(29)24(28)16-5-12-20(34)23(14-16)40-2/h3-14,24-25,30,33-34H,1-2H3/b11-4+,31-26+", "smiles": "COc1cc(\\C=C\\C(=O)\\C(=N/Nc2ccc(cc2)[N+](=O)[O-])\\C(=O)C(Br)C(Br)c3ccc(O)c(OC)c3)ccc1O"}, {"compound_id": 3251643, "pref_name": "2-BROMO-1,4-DIHYDROXYANTHRAQUINONE", "inchikey": "BPUAQNKWCBCCAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7BrO4/c15-8-5-9(16)10-11(14(8)19)13(18)7-4-2-1-3-6(7)12(10)17/h1-5,16,19H", "smiles": "Oc1c2C(=O)c3c(cccc3)C(=O)c2c(O)c(Br)c1"}, {"compound_id": 3237075, "pref_name": "5-NITRO-2-FURALDEHYDE OXIME", "inchikey": "PTBKFATYSVLSSD-ZZXKWVIFSA-N", "inchi": "InChI=1/C5H4N2O4/c8-6-3-4-1-2-5(11-4)7(9)10/h1-3,8H", "smiles": "ON=Cc1oc(cc1)[N+](=O)[O-]"}, {"compound_id": 3205882, "pref_name": "SULFUROUS ACID, POTASSIUM SALT (1:1)", "inchikey": "DJEHXEMURTVAOE-UHFFFAOYSA-M", "inchi": "InChI=1S/K.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1", "smiles": "[K+].OS([O-])=O"}, {"compound_id": 3430143, "pref_name": "GALLOCATECHIN GALLATE", "inchikey": "WMBWREPUVVBILR-NQIIRXRSSA-N", "inchi": "InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1", "smiles": "Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c4cc(O)c(O)c(O)c4"}, {"compound_id": 3193284, "pref_name": "METHYL 2,3-DIHYDRO-3-(1-PHENYLETHYL)-2-THIOXO-1H-IMIDAZOLE-4-CARBOXYLATE", "inchikey": "NWCPYHVKKGNOBM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14N2O2S/c1-9(10-6-4-3-5-7-10)15-11(12(16)17-2)8-14-13(15)18/h3-9H,1-2H3,(H,14,18)", "smiles": "O=C(OC)C1=CNC(=S)N1C(C=2C=CC=CC2)C"}, {"compound_id": 3199178, "pref_name": "3-NONANONE, 1-HYDROXY-", "inchikey": "KCTDZLVBGWXNSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3", "smiles": "CCCCCCC(=O)CCO"}, {"compound_id": 3231197, "pref_name": "4-NITRO-2-(TRIFLUOROMETHYL)ANISOLE", "inchikey": "KGFADEJSZXEVMC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F3NO3/c1-15-7-3-2-5(12(13)14)4-6(7)8(9,10)11/h2-4H,1H3", "smiles": "O=[N+]([O-])C1=CC=C(OC)C(=C1)C(F)(F)F"}, {"compound_id": 3213888, "pref_name": "ARSINE", "inchikey": "RBFQJDQYXXHULB-UHFFFAOYSA-N", "inchi": "InChI=1/AsH3/h1H3", "smiles": "[AsH3]"}, {"compound_id": 3207774, "pref_name": "[(3-METHYL-9H-PYRIDO[2,3-B]INDOL-2-YL)AMINO] HYDROGEN SULFATE", "inchikey": "SEHPJJKSFDOKGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O4S/c1-7-6-9-8-4-2-3-5-10(8)13-12(9)14-11(7)15-19-20(16,17)18/h2-6H,1H3,(H2,13,14,15)(H,16,17,18)", "smiles": "Cc1cc2c3ccccc3[nH]c2nc1NOS(=O)(=O)O"}, {"compound_id": 3219613, "pref_name": "METHYL 2-HYDROXY-3,6-DIMETHYL-4-OXOCYCLOHEX-2-ENE-1-CARBOXYLATE", "inchikey": "GRUZVKBJCPADAL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h5,8,12H,4H2,1-3H3", "smiles": "O=C(OC)C1C(O)=C(C(=O)CC1C)C"}, {"compound_id": 3219426, "pref_name": "(20S)-20-HYDROXYPREGN-4-EN-3-ONE", "inchikey": "RWBRUCCWZPSBFC-RXRZZTMXSA-N", "inchi": "InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3", "smiles": "C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3228968, "pref_name": "(E)-1-METHOXYPROP-1-ENE", "inchikey": "QHMVQKOXILNZQR-ONEGZZNKSA-N", "inchi": "InChI=1S/C4H8O/c1-3-4-5-2/h3-4H,1-2H3/b4-3+", "smiles": "COC=CC"}, {"compound_id": 3256442, "pref_name": "2(1H)-QUINOLINETHIONE, 1-ETHYL-6-METHOXY-", "inchikey": "XTCNECLGISWWCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NOS/c1-3-13-11-6-5-10(14-2)8-9(11)4-7-12(13)15/h4-8H,3H2,1-2H3", "smiles": "CCn1c(=S)ccc2cc(OC)ccc12"}, {"compound_id": 3230958, "pref_name": "MUCIC ACID", "inchikey": "DSLZVSRJTYRBFB-LLEIAEIESA-N", "inchi": "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1", "smiles": "O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O"}, {"compound_id": 3239679, "pref_name": "PYRAZINE, 2,3-DIMETHYL-", "inchikey": "OXQOBQJCDNLAPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3", "smiles": "Cc1nccnc1C"}, {"compound_id": 3195972, "pref_name": "(2S,3S,4S,5R)-6-[[3-(2-AMINOETHYL)-1H-INDOL-5-YL]OXY]-3,4,5-TRIHYDROXY-2-OXANECARBOXYLIC ACID", "inchikey": "QALKNDMLQRCLGT-AKFOCJAPSA-N", "inchi": "InChI=1S/C16H20N2O7/c17-4-3-7-6-18-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16,18-21H,3-4,17H2,(H,22,23)/t11-,12-,13+,14-,16?/m0/s1", "smiles": "c1cc2c(cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c(CCN)c[nH]2"}, {"compound_id": 2323712, "pref_name": "GRAPIPRANT", "inchikey": "HZVLFTCYCLXTGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)", "smiles": "CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1"}, {"compound_id": 3201605, "pref_name": "2,2'-DITHIOBIS(4-TERT-BUTYL-1-ISOPROPYL-1H-IMIDAZOLE)", "inchikey": "UACGDGTZNFKYQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34N4S2/c1-13(2)23-11-15(19(5,6)7)21-17(23)25-26-18-22-16(20(8,9)10)12-24(18)14(3)4/h11-14H,1-10H3", "smiles": "CC(C)n1cc(nc1SSc1nc(cn1C(C)C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3450951, "pref_name": "2-(3-(TRIFLUOROMETHYL)PHENOXY)BUTYL BENZYLCARBAMATE", "inchikey": "JXZQDPLYRFIXOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F3NO3/c1-2-16(26-17-10-6-9-15(11-17)19(20,21)22)13-25-18(24)23-12-14-7-4-3-5-8-14/h3-11,16H,2,12-13H2,1H3,(H,23,24)", "smiles": "CCC(COC(=O)NCc1ccccc1)Oc2cccc(c2)C(F)(F)F"}, {"compound_id": 3449887, "pref_name": "RAC-(Z)-2-METHOXY-N-METHYL-2-(2-((1-(4-(TRIFLUOROMETHYL)PHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "VVVRJMOYSCZHAI-MXAYSNPKSA-N", "inchi": "InChI=1S/C20H21F3N2O3/c1-13(14-8-10-16(11-9-14)20(21,22)23)25-28-12-15-6-4-5-7-17(15)18(27-3)19(26)24-2/h4-11,18H,12H2,1-3H3,(H,24,26)/b25-13-", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(\\C)/c2ccc(cc2)C(F)(F)F"}, {"compound_id": 3215599, "pref_name": "BIS((N(1)-METHYL-N(2)-METHYLSULFONYL)GUANIDINYLETHYL)DISULFIDE", "inchikey": "FLOFMJRPUSLRKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N6O4S4/c1-11-9(15-23(3,17)18)13-5-7-21-22-8-6-14-10(12-2)16-24(4,19)20/h5-8H2,1-4H3,(H2,11,13,15)(H2,12,14,16)", "smiles": "CN=C(NCCSSCCNC(=NC)NS(=O)(=O)C)NS(=O)(=O)C"}, {"compound_id": 3452832, "pref_name": "(2R)-2-({[4-HYDROXY-7-(TRIFLUOROMETHYL)-3-QUINOLYL]CARBONYL}AMINO)PROPANOIC ACID", "inchikey": "WVFGUOMJWGSMCY-ZCFIWIBFSA-N", "inchi": "InChI=1S/C14H11F3N2O4/c1-6(13(22)23)19-12(21)9-5-18-10-4-7(14(15,16)17)2-3-8(10)11(9)20/h2-6H,1H3,(H,18,20)(H,19,21)(H,22,23)/t6-/m1/s1", "smiles": "C[C@@H](NC(=O)c1cnc2cc(ccc2c1O)C(F)(F)F)C(=O)O"}, {"compound_id": 3219864, "pref_name": "PHENOL, 4-[[4-[(4-NITROPHENYL)AZO]PHENYL]AZO]-", "inchikey": "CXWPPJHWQZBMAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N5O3/c24-18-11-7-16(8-12-18)22-20-14-3-1-13(2-4-14)19-21-15-5-9-17(10-6-15)23(25)26/h1-12,20H/b21-19+", "smiles": "[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(NN=C2C=CC(=O)C=C2)cc1"}, {"compound_id": 3442209, "pref_name": "METHYL N-(2-((6-CHLOROPYRIDIN-3-YL)METHYLAMINO)CYCLOPENTYL)METHYL-N'-CYANOCARBAMIMIDOTHIOATE", "inchikey": "WZOFLNFAQHZUJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClN5S/c1-22-15(21-10-17)20-9-12-3-2-4-13(12)18-7-11-5-6-14(16)19-8-11/h5-6,8,12-13,18H,2-4,7,9H2,1H3,(H,20,21)", "smiles": "CS\\C(=N/C#N)\\NCC1CCCC1NCc2ccc(Cl)nc2"}, {"compound_id": 3456978, "pref_name": "1-(4-CHLORO-2-FLUORO-5-METHOXYPHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "WCGVTAFTSAKOKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClF3N3O2/c1-5-16-18(11(19)17(5)10(14)15)8-4-9(20-2)6(12)3-7(8)13/h3-4,10H,1-2H3", "smiles": "COc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl"}, {"compound_id": 3255039, "pref_name": "N-(TERT-BUTYL)-5-[[(DIMETHYLAMINO)SULPHONYL]AMINO]-4-[[4-[[1-(4,5-DIMETHYL-3,6-DIOXO-2-PROPYLCYCLOHEXA-1,4-DIEN-1-YL)TETRADECYL]SULPHONYL]PHENYL]AZO]-1-HYDROXYNAPHTHALENE-2-SULPHONAMIDE", "inchikey": "RGVSARPLXBIGQG-UHFFFAOYSA-N", "inchi": "InChI=1/C47H67N5O9S3/c1-10-12-13-14-15-16-17-18-19-20-21-26-40(43-36(23-11-2)44(53)32(3)33(4)45(43)54)62(56,57)35-29-27-34(28-30-35)48-49-39-31-41(63(58,59)51-47(5,6)7)46(55)37-24-22-25-38(42(37)39)50-64(60,61)52(8)9/h22,24-25,27-31,40,50-51,55H,10-21,23,26H2,1-9H3", "smiles": "O=C1C(=C(C(=O)C(=C1CCC)C(CCCCCCCCCCCCC)S(=O)(=O)C2=CC=C(N=NC3=CC(=C(O)C=4C=CC=C(NS(=O)(=O)N(C)C)C34)S(=O)(=O)NC(C)(C)C)C=C2)C)C"}, {"compound_id": 3237931, "pref_name": "(2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-HEXADECAFLUORO-8-(TRIFLUOROMETHYL)NONYL)OXIRANE", "inchikey": "ZFJPGQQBBNLQOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5F19O/c13-4(14,1-3-2-32-3)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3H,1-2H2", "smiles": "C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1CO1"}, {"compound_id": 3432835, "pref_name": "2-(3,4,5-TRIMETHOXYBENZYLAMINO)-7,8,9,10-TETRAHYDROAZEPINO[2,1-B]QUINAZOLIN-12(6H)-ONE", "inchikey": "JHHNSZCNONIYLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O4/c1-28-19-11-15(12-20(29-2)22(19)30-3)14-24-16-8-9-18-17(13-16)23(27)26-10-6-4-5-7-21(26)25-18/h8-9,11-13,24H,4-7,10,14H2,1-3H3", "smiles": "COc1cc(CNc2ccc3N=C4CCCCCN4C(=O)c3c2)cc(OC)c1OC"}, {"compound_id": 3212440, "pref_name": "TENAMFETAMINE HYDROCHLORIDE", "inchikey": "XLAOKZDOZHZWBK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO2.ClH/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9;/h2-3,5,7H,4,6,11H2,1H3;1H", "smiles": "Cl.CC(N)CC1=CC2=C(OCO2)C=C1"}, {"compound_id": 3449056, "pref_name": "1-(DIETHOXYPHOSPHORYL)ETHYL 2-(P-TOLYLOXY)ACETATE", "inchikey": "WGEBMURQBQVAFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23O6P/c1-5-19-22(17,20-6-2)13(4)21-15(16)11-18-14-9-7-12(3)8-10-14/h7-10,13H,5-6,11H2,1-4H3", "smiles": "CCOP(=O)(OCC)C(C)OC(=O)COc1ccc(C)cc1"}, {"compound_id": 3260752, "pref_name": "SODIUM 4-[[4-[NITROANILINO]PHENYL]AZO]BENZENESULPHONATE", "inchikey": "TYCWUWUHPUSBGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O5S/c23-22(24)21(16-4-2-1-3-5-16)17-10-6-14(7-11-17)19-20-15-8-12-18(13-9-15)28(25,26)27/h1-13H,(H,25,26,27)", "smiles": "[Na+].[O-][N+](=O)N(c1ccccc1)c2ccc(cc2)N=Nc3ccc(cc3)[S]([O-])(=O)=O"}, {"compound_id": 3258956, "pref_name": "PHOSPHONIC ACID, METHYL-, BIS[(5-ETHYL-2-METHYL-2-OXIDO-1,3,2-DIOXAPHOSPHORINAN-5-YL)METHYL] ESTER", "inchikey": "WUGSTSBQFHQUJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H31O9P3/c1-6-14(8-19-25(3,16)20-9-14)12-23-27(5,18)24-13-15(7-2)10-21-26(4,17)22-11-15/h6-13H2,1-5H3/t14-,15-,25-,26-", "smiles": "CCC1(COP(=O)(C)OCC2(CC)COP(=O)(C)OC2)COP(=O)(C)OC1"}, {"compound_id": 3238133, "pref_name": "TERT-PENTYLHYDRAZINE MONOHYDROCHLORIDE", "inchikey": "GEBXCFHSFLKPFR-UHFFFAOYSA-N", "inchi": "InChI=1/C5H14N2.ClH/c1-4-5(2,3)7-6;/h7H,4,6H2,1-3H3;1H", "smiles": "Cl.NNC(C)(C)CC"}, {"compound_id": 3457407, "pref_name": "2-CYANO-N-(1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "BPCYIPWZYYUFCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4OS/c6-2-1-4(10)8-5-9-7-3-11-5/h3H,1H2,(H,8,9,10)", "smiles": "O=C(CC#N)Nc1nncs1"}, {"compound_id": 3234318, "pref_name": "5H-1,3-DIOXOLO[4,5-F]INDOLE", "inchikey": "HXCHORPNRVSDCD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7NO2/c1-2-10-7-4-9-8(3-6(1)7)11-5-12-9/h1-4,10H,5H2", "smiles": "O1C2=CC=3C=CNC3C=C2OC1"}, {"compound_id": 3200584, "pref_name": "ETHYL 4-[[3-(AMINOCARBONYL)-4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL]AZO]BENZOATE", "inchikey": "XCZDCNNCRLGUAL-UHFFFAOYSA-N", "inchi": "InChI=1/C19H17N5O4/c1-2-28-19(27)12-8-10-13(11-9-12)21-22-16-15(17(20)25)23-24(18(16)26)14-6-4-3-5-7-14/h3-11,16H,2H2,1H3,(H2,20,25)", "smiles": "O=C(OCC)C1=CC=C(N=NC2C(=O)N(N=C2C(=O)N)C=3C=CC=CC3)C=C1"}, {"compound_id": 3208127, "pref_name": "ROLZIRACETAM", "inchikey": "IEZDOKQWPWZVQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c9-6-3-1-5-2-4-7(10)8(5)6/h5H,1-4H2", "smiles": "O=C1CCC2CCC(=O)N12"}, {"compound_id": 3434885, "pref_name": "N-CYCLOPENTYLDECEN-2-AMIDE", "inchikey": "MFRGQXUPNMUNCL-MDWZMJQESA-N", "inchi": "InChI=1S/C15H27NO/c1-2-3-4-5-6-7-8-13-15(17)16-14-11-9-10-12-14/h8,13-14H,2-7,9-12H2,1H3,(H,16,17)/b13-8+", "smiles": "CCCCCCC\\C=C\\C(=O)NC1CCCC1"}, {"compound_id": 3426934, "pref_name": "KAEMPFEROL", "inchikey": "IYRMWMYZSQPJKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H", "smiles": "OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3"}, {"compound_id": 3233957, "pref_name": "ETHYL 2-OXOPYRROLIDIN-2-YLACETATE", "inchikey": "AQZWKPDVWWJWRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO3/c1-2-12-8(11)6-9-5-3-4-7(9)10/h2-6H2,1H3", "smiles": "CCOC(=O)CN1CCCC1=O"}, {"compound_id": 3207721, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[5-HYDROXY-2-(2-HYDROXYPHENYL)-4-OXOCHROMEN-7-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": 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"(Z)-N-(1-(2-TERT-BUTYL-1,2-BIS(2-METHOXYBENZOYL)HYDRAZINYLTHIO)-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "KEKBXRZNWMEBTJ-BLCKFSMSSA-N", "inchi": "InChI=1S/C29H32ClN7O6S/c1-29(2,3)35(26(38)21-10-6-8-12-23(21)42-4)36(27(39)22-11-7-9-13-24(22)43-5)44-34-17-16-33(28(34)32-37(40)41)19-20-14-15-25(30)31-18-20/h6-15,18H,16-17,19H2,1-5H3/b32-28-", "smiles": "COc1ccccc1C(=O)N(SN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])N(C(=O)c4ccccc4OC)C(C)(C)C"}, {"compound_id": 3430676, "pref_name": "6-(2-(HYDROXYIMINO)PROPOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "FGHPWYWFVQUZPC-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H15NO4/c1-12(19-21)11-22-14-7-8-17-15(9-14)16(20)10-18(23-17)13-5-3-2-4-6-13/h2-10,21H,11H2,1H3/b19-12+", "smiles": "C\\C(=N/O)\\COc1ccc2OC(=CC(=O)c2c1)c3ccccc3"}, {"compound_id": 3258782, "pref_name": "4-FLUOROBIPHENYL", "inchikey": "RUYZJEIKQYLEGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9F/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H", "smiles": 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"InChI=1S/C10H16N4O5S/c1-4-13(5-2)10(16)14-7-11-9(12-14)20(17,18)6-8(15)19-3/h7H,4-6H2,1-3H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)CC(=O)OC"}, {"compound_id": 3225729, "pref_name": "PRANIDIPINE", "inchikey": "XTFPDGZNWTZCMF-DHZHZOJONA-N", "inchi": "InChI=1S/C25H24N2O6/c1-16-21(24(28)32-3)23(19-12-7-13-20(15-19)27(30)31)22(17(2)26-16)25(29)33-14-8-11-18-9-5-4-6-10-18/h4-13,15,23,26H,14H2,1-3H3/b11-8+", "smiles": "CC1=C(C(c2cccc(c2)N(=O)=O)C(=C(C)N1)C(=O)OC/C=C/c1ccccc1)C(=O)OC"}, {"compound_id": 3216168, "pref_name": "CHELIRUBINE", "inchikey": "RNSBFHHWMMKJAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1", "smiles": "COC1=C2C(C=[N+](C)C3=C2C=CC2=CC4=C(OCO4)C=C32)=C2OCOC2=C1"}, {"compound_id": 3242985, "pref_name": "1,3-DIMETHYLISOQUINOLINE", "inchikey": "SNQSGKQEGKHJCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/h3-7H,1-2H3", "smiles": "Cc1cc2ccccc2c(C)n1"}, {"compound_id": 3205106, "pref_name": "PIVHYDRAZINE", "inchikey": "FWWDFDMCZLOXQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O/c1-12(2,3)11(15)14-13-9-10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3,(H,14,15)", "smiles": "CC(C)(C)C(=O)NNCc1ccccc1"}, {"compound_id": 3226205, "pref_name": "C.I. ACID ORANGE 3 PARENT", "inchikey": "OMOSYYVYEGXVHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N4O7S/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12/h1-11,19-20H,(H,27,28,29)", "smiles": "[Na+].[O-][N+](=O)c1ccc(Nc2ccc(Nc3ccccc3)c(c2)[S]([O-])(=O)=O)c(c1)[N+]([O-])=O"}, {"compound_id": 3242715, "pref_name": "CIS-CYCLOOCTANE-1,5-DIOL", "inchikey": "BDNXUVOJBGHQFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c9-7-3-1-4-8(10)6-2-5-7/h7-10H,1-6H2/t7-,8+", "smiles": "OC1CCCC(O)CCC1"}, {"compound_id": 3446529, "pref_name": "TRIETHYLENE GLYCOL DIPENTANOATE", "inchikey": "ZLBRIKBFTAESRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O6/c1-3-5-7-15(17)21-13-11-19-9-10-20-12-14-22-16(18)8-6-4-2/h3-14H2,1-2H3", "smiles": "CCCCC(=O)OCCOCCOCCOC(=O)CCCC"}, {"compound_id": 3247808, "pref_name": "2-BROMO-5-HYDROXY-4-METHOXYBENZALDEHYDE", "inchikey": "AHYSXUDLJOFNAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO3/c1-12-8-3-6(9)5(4-10)2-7(8)11/h2-4,11H,1H3", "smiles": "COc1cc(Br)c(C=O)cc1O"}, {"compound_id": 3444319, "pref_name": "3BETA-ACETOXY-16ALPHA-(2-ACETOXY PROPOXY)-PREGN-5-EN-20-ONE", "inchikey": "RDRJSAUUTMEMMK-GHFMIWRGSA-N", "inchi": "InChI=1S/C28H42O6/c1-16(33-18(3)30)15-32-25-14-24-22-8-7-20-13-21(34-19(4)31)9-11-27(20,5)23(22)10-12-28(24,6)26(25)17(2)29/h7,16,21-26H,8-15H2,1-6H3/t16?,21-,22+,23-,24-,25+,26-,27-,28-/m0/s1", "smiles": "CC(CO[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)C)OC(=O)C)OC(=O)C"}, {"compound_id": 3427697, "pref_name": "2-BIPHENYL-2-YL-5-BUTYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "HAIVKSHDQLOZEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H29N7O/c1-2-3-17-30-35-39(29-16-10-9-14-27(29)24-11-5-4-6-12-24)32(40)38(30)22-23-18-20-25(21-19-23)26-13-7-8-15-28(26)31-33-36-37-34-31/h4-16,18-21H,2-3,17,22H2,1H3,(H,33,34,36,37)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5c6ccccc6"}, {"compound_id": 3232495, "pref_name": "MERCURY DIOLEATE", "inchikey": "PCWIWQHAGMGLFA-CVBJKYQLSA-L", "inchi": "InChI=1/2C18H34O2.Hg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Hg+2].CCCCCCCCC=C/CCCCCCCC(=O)[O-].CCCCCCCCC=C/CCCCCCCC(=O)[O-]"}, {"compound_id": 3201241, "pref_name": "2-ANTHRACENESULFONIC ACID, 1-AMINO-4-[(3-AMINO-2,4,6-TRIMETHYL-5-SULFOPHENYL)AMINO]-9,10-DIHYDRO-9,10-DIOXO-", "inchikey": "LQWXDEOZWGMSAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O8S2/c1-9-18(24)10(2)23(36(32,33)34)11(3)20(9)26-14-8-15(35(29,30)31)19(25)17-16(14)21(27)12-6-4-5-7-13(12)22(17)28/h4-8,26H,24-25H2,1-3H3,(H,29,30,31)(H,32,33,34)", "smiles": "Cc1c(N)c(C)c(c(C)c1Nc1cc(c(N)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3439655, "pref_name": "N'-(4-(DIMETHYLAMINO)BENZYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "CDNNQSPLPJINDY-LICLKQGHSA-N", "inchi": "InChI=1S/C16H21N5O2/c1-12-4-9-16(23)21(19-12)11-15(22)18-17-10-13-5-7-14(8-6-13)20(2)3/h5-8,10H,4,9,11H2,1-3H3,(H,18,22)/b17-10+", "smiles": "CN(C)c1ccc(\\C=N\\NC(=O)CN2N=C(C)CCC2=O)cc1"}, {"compound_id": 3435179, "pref_name": "4-(5-FLUORO-2,4-DINITROPHENYL)-2-NITROTHIOPHENE", "inchikey": "WCKPXQMJEXBELR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4FN3O6S/c11-7-2-6(5-1-10(14(19)20)21-4-5)8(12(15)16)3-9(7)13(17)18/h1-4H", "smiles": "[O-][N+](=O)c1cc(cs1)c2cc(F)c(cc2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3207236, "pref_name": "BENZYL 2,4-DIBROMOBUTANOATE", "inchikey": "XQJJSEGHTSUQBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12Br2O2/c12-7-6-10(13)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2", "smiles": "BrCCC(Br)C(=O)OCC1=CC=CC=C1"}, {"compound_id": 3194727, "pref_name": "5,10,16-TRIHYDROXY-2,3-EPOXYGRAYANOTOXANE-6,14-DIYL DIACETATE (RHODOJAPONIN I)", "inchikey": "BQXZYRJBFJGDSL-IDMDAGKXSA-N", "inchi": "InChI=1S/C24H36O8/c1-11(25)30-15-9-23-10-21(5,27)13(18(23)31-12(2)26)7-8-14(23)22(6,28)17-16-19(32-16)20(3,4)24(15,17)29/h13-19,27-29H,7-10H2,1-6H3/t13-,14-,15+,16-,17-,18?,19-,21+,22+,23?,24+/m0/s1", "smiles": "CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)(C)O"}, {"compound_id": 3193348, "pref_name": "4-METHYL-\u00df-METHYLENECYCLOHEX-3-ENE-1-ETHANOL", "inchikey": "UIMAEYMKYMNCGW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,10-11H,2,4-7H2,1H3", "smiles": "OCC(=C)C1CC=C(C)CC1"}, {"compound_id": 3240611, "pref_name": "BENZONITRILE, 4-[[(4-METHOXYPHENYL)METHYLENE]AMINO]-", "inchikey": "SZTAFPBCQLNZQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O/c1-18-15-8-4-13(5-9-15)11-17-14-6-2-12(10-16)3-7-14/h2-9,11H,1H3/b17-11+", "smiles": "COc1ccc(C=Nc2ccc(cc2)C#N)cc1"}, {"compound_id": 3236454, "pref_name": "2-NITRO-1-BUTANOL", "inchikey": "MHIHRIPETCJEMQ-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H9NO3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3/t4-/m1/s1", "smiles": "CCC(CO)[N+](=O)[O-]"}, {"compound_id": 3445857, "pref_name": "1-(NAPHTHA[1,2-D]THIAZOL-2-YL)-3-PHENYLTHIOUREA", "inchikey": "RNMNGMMCJRTSBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3S2/c22-17(19-13-7-2-1-3-8-13)21-18-20-16-14-9-5-4-6-12(14)10-11-15(16)23-18/h1-11H,(H2,19,20,21,22)", "smiles": "S=C(Nc1ccccc1)Nc2nc3c(ccc4ccccc34)s2"}, {"compound_id": 3236830, "pref_name": "2-(2-(2-(2-PHENOXYETHOXY)ETHOXY)ETHOXY)ETHANOL", "inchikey": "RGRVGOMPHMWMJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O5/c15-6-7-16-8-9-17-10-11-18-12-13-19-14-4-2-1-3-5-14/h1-5,15H,6-13H2", "smiles": "OCCOCCOCCOCCOc1ccccc1"}, {"compound_id": 3434430, "pref_name": "CARABRYL 3,4-DIMETHOXYBENZOATE", "inchikey": "VAXWJPHMTYOWLE-DSOYSXOZSA-N", "inchi": "InChI=1S/C24H30O6/c1-13(29-23(26)15-7-9-19(27-4)20(10-15)28-5)6-8-17-18-11-16-14(2)22(25)30-21(16)12-24(17,18)3/h7,9-10,13,16-18,21H,2,6,8,11-12H2,1,3-5H3/t13?,16-,17?,18+,21-,24-/m1/s1", "smiles": "COc1ccc(cc1OC)C(=O)OC(C)CCC2[C@@H]3C[C@H]4[C@@H](C[C@]23C)OC(=O)C4=C"}, {"compound_id": 3459049, "pref_name": "2-CHLORO-3-(4-METHOXYPHENYL)-N-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)ACRYLAMIDE", "inchikey": "UZYWCEURNLZXFW-WJDWOHSUSA-N", "inchi": "InChI=1S/C19H16ClN3O3/c1-12-21-17-6-4-3-5-15(17)19(25)23(12)22-18(24)16(20)11-13-7-9-14(26-2)10-8-13/h3-11H,1-2H3,(H,22,24)/b16-11-", "smiles": "COc1ccc(\\C=C(/Cl)\\C(=O)NN2C(=Nc3ccccc3C2=O)C)cc1"}, {"compound_id": 3443669, "pref_name": "3-(2-((3AR,6AS)-3A,6A-DIMETHYLHEXAHYDROCYCLOPENTA[C]PYRROL-2(1H)-YL)ETHYL)-6-PROPYLBENZO[D]THIAZOL-2(3H)-ONE", "inchikey": "FPZLYNBPNTYZTM-OYRHEFFESA-N", "inchi": "InChI=1S/C21H30N2OS/c1-4-6-16-7-8-17-18(13-16)25-19(24)23(17)12-11-22-14-20(2)9-5-10-21(20,3)15-22/h7-8,13H,4-6,9-12,14-15H2,1-3H3/t20-,21+", "smiles": "CCCc1ccc2N(CCN3C[C@]4(C)CCC[C@]4(C)C3)C(=O)Sc2c1"}, {"compound_id": 3261789, "pref_name": "1-CHLORO-4-METHOXYBUTANE", "inchikey": "DFLRARJQZRCCKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11ClO/c1-7-5-3-2-4-6/h2-5H2,1H3", "smiles": "COCCCCCl"}, {"compound_id": 3232444, "pref_name": "5-CHLORO-1,3-BENZOTHIAZOLE-2(3H)-THIONE", "inchikey": "NKYDKCVZNMNZCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)", "smiles": "Clc1ccc2sc(=S)[nH]c2c1"}, {"compound_id": 3229503, "pref_name": "8:1 FLUOROTELOMER ALCOHOL", "inchikey": "BSXJTDJJVULBTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3F17O/c10-2(11,1-27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h27H,1H2", "smiles": "OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3432619, "pref_name": "SID47196812 ", "inchikey": "GKUWNODBXRONFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24ClN3O3S/c1-2-3-13-25-22(28)20-19(15-31-18-11-9-17(24)10-12-18)27-30-21(20)23(29)26-14-16-7-5-4-6-8-16/h4-12H,2-3,13-15H2,1H3,(H,25,28)(H,26,29)", "smiles": "CCCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3257955, "pref_name": "2,4',5-TRIBROMOBIPHENYL", "inchikey": "VQAOFEQEGKHRBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H", "smiles": "BrC1=CC=C(C=C1)C1=CC(Br)=CC=C1Br;Brc1ccc(cc1)c2cc(Br)ccc2Br"}, {"compound_id": 3261263, "pref_name": "C13 FATTY ACID METHYL ESTER SULPHONATE", "inchikey": "NYAWUDXSKKFXSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)21-2)22(18,19)20/h15H,3-14H2,1-2H3,(H,18,19,20)", "smiles": "CCCCCCCCCCCCCC(C(OC)=O)S(=O)(O)=O"}, {"compound_id": 3460925, "pref_name": "4-(5,7-DIOXO-5H-PYRROLO[3,4-B]PYRAZIN-6(7H)-YL)BENZOIC ACID", "inchikey": "XDAJHYFGFMWBOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7N3O4/c17-11-9-10(15-6-5-14-9)12(18)16(11)8-3-1-7(2-4-8)13(19)20/h1-6H,(H,19,20)", "smiles": "OC(=O)c1ccc(cc1)N2C(=O)c3nccnc3C2=O"}, {"compound_id": 3426875, "pref_name": "2-(4-NITRO-PHENYL)-ISOINDOLE-1,3-DIONE ", "inchikey": "PHBJJKVNDZUAGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O4/c17-13-11-3-1-2-4-12(11)14(18)15(13)9-5-7-10(8-6-9)16(19)20/h1-8H", "smiles": "[O-][N+](=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3247670, "pref_name": "6-TERT-BUTYL-3-(DIMETHYLAMINO)-4-METHYL-1,2,4-TRIAZIN-5(4H)-ONE", "inchikey": "HVHHQHTXTGUMSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N4O/c1-10(2,3)7-8(15)14(6)9(12-11-7)13(4)5/h1-6H3", "smiles": "CN(C)c1nnc(c(=O)n1C)C(C)(C)C"}, {"compound_id": 3210858, "pref_name": "3-(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)CARBAZAMIDINE", "inchikey": "SONVVDBBKOJLQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O/c8-7(9)11-10-5-1-3-6(12)4-2-5/h1-4H,(H4,8,9,11)", "smiles": "NC(=NN=C1C=CC(=O)C=C1)N"}, {"compound_id": 3257118, "pref_name": "3-ETHYLPHENYL SULFATE", "inchikey": "DMIBREBMNWKSQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)", "smiles": "CCc1cccc(c1)OS(=O)(=O)O"}, {"compound_id": 3207173, "pref_name": "C13 ALCOHOL, 2 EO, 6 PO", "inchikey": "KDQYERKZMJUJLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72O9/c1-8-9-10-11-12-13-14-15-16-17-18-20-38-24-30(2)40-26-32(4)42-28-34(6)44-29-35(7)43-27-33(5)41-25-31(3)39-23-22-37-21-19-36/h30-36H,8-29H2,1-7H3", "smiles": "CCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCO)C)C"}, {"compound_id": 3460286, "pref_name": "5-(2-(4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE", "inchikey": "ZWCZAPMNJINBCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4OS/c20-15-3-1-2-4-18(15)24-9-7-23(8-10-24)11-12-25-14-5-6-16-17(13-14)22-19(26)21-16/h1-6,13H,7-12H2,(H2,21,22,26)", "smiles": "Clc1ccccc1N2CCN(CCOc3ccc4NC(=S)Nc4c3)CC2"}, {"compound_id": 3241319, "pref_name": "2,2',3,4,6,6'-HEXACHLOROBIPHENYL (PCB 145)", "inchi": "InChI=1S/C12H4Cl6/c13-5-2-1-3-6(14)9(5)10-7(15)4-8(16)11(17)12(10)18/h1-4H", "smiles": "c1cc(c(c(c1)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl)Cl"}, {"compound_id": 3428340, "pref_name": "N-(3-{3-BUTYL-4-[2'-(3,3-DIMETHYL-BUTYRYLSULFAMOYL)-3-FLUORO-BIPHENYL-4-YLMETHYL]-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL}-4-TRIFLUOROMETHYL-PHENYL)-PROPIONAMIDE ", "inchikey": "HGKMEGXYIQVEIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H39F4N5O5S/c1-6-8-13-30-41-44(28-19-24(40-31(45)7-2)16-17-26(28)35(37,38)39)33(47)43(30)21-23-15-14-22(18-27(23)36)25-11-9-10-12-29(25)50(48,49)42-32(46)20-34(3,4)5/h9-12,14-19H,6-8,13,20-21H2,1-5H3,(H,40,45)(H,42,46)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)CC(C)(C)C)c4cc(NC(=O)CC)ccc4C(F)(F)F"}, {"compound_id": 3212696, "pref_name": "N-HEXANOYLSPHINGOSINE", "inchikey": "NPRJSFWNFTXXQC-QFWQFVLDSA-N", "inchi": "InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1", "smiles": "CCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCC"}, {"compound_id": 3242677, "pref_name": "(S)-7-[[6-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-\u00df-D-GLUCOPYRANOSYL]OXY]-2,3-DIHYDRO-5-HYDROXY-2-(4-METHOXYPHENYL)-4H-BENZOPYRAN-4-ONE", "inchikey": "RMCRQBAILCLJGU-UHFFFAOYSA-N", "inchi": "InChI=1/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3", "smiles": "O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C=C5)C1"}, {"compound_id": 3255270, "pref_name": "3,6,9,12,15-PENTAOXAOCTACOSAN-1-OL", "inchikey": "FJJPDQOHCDOSQU-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3211031, "pref_name": "TRIDECYLBENZENESULPHONIC ACID (C13-LAS)", "inchikey": "ANZWOARUBDXLMN-UHFFFAOYSA-N", "inchi": "InChI=1/C19H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)23(20,21)22/h14-17H,2-13H2,1H3,(H,20,21,22)", "smiles": "CCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3257851, "pref_name": "2-NITROPYRENE", "inchikey": "MAZCGYFIOOIVHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9H", "smiles": "c1cc2ccc3cc(cc4ccc(c1)c2c34)N(=O)=O"}, {"compound_id": 3226754, "pref_name": "3-(TRIFLUOROMETHYL)ANILINE", "inchikey": "VIUDTWATMPPKEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2", "smiles": "Nc1cccc(c1)C(F)(F)F"}, {"compound_id": 3447694, "pref_name": "CIS-7-(4-CHLOROBENZYL)-2,2-DIMETHYL-L-(1H-1,2,4-TRIAZOL-L-YLMETHYL)CYCLOHEPTANOL", "inchikey": "UEANZADODZLWGO-APWZRJJASA-N", "inchi": "InChI=1S/C19H26ClN3O/c1-18(2)10-4-3-5-16(11-15-6-8-17(20)9-7-15)19(18,24)12-23-14-21-13-22-23/h6-9,13-14,16,24H,3-5,10-12H2,1-2H3/t16-,19+/m1/s1", "smiles": "CC1(C)CCCC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3438265, "pref_name": "4,8-DIMETHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE", "inchikey": "RUDAVFRGUNNAOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3S/c1-11(2)5-6-19-10-14-7-12(3)8-15-16(14)20(9-13(19)4)17(21)18-15/h5,7-8,13H,6,9-10H2,1-4H3,(H,18,21)", "smiles": "CC1CN2C(=S)Nc3cc(C)cc(CN1CC=C(C)C)c23"}, {"compound_id": 3459830, "pref_name": "3-(3-METHOXYPHENYL)-1-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "PYZQZJKSGDLYLD-BJMVGYQFSA-N", "inchi": "InChI=1S/C16H13NO4/c1-21-15-4-2-3-12(11-15)5-10-16(18)13-6-8-14(9-7-13)17(19)20/h2-11H,1H3/b10-5+", "smiles": "COc1cccc(\\C=C\\C(=O)c2ccc(cc2)[N+](=O)[O-])c1"}, {"compound_id": 3223144, "pref_name": "BENZENAMINE, 4-(METHYLSULFONYL)-2-NITRO-", "inchikey": "NDZFWKZHVAUUTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3", "smiles": "CS(=O)(=O)c1cc(c(N)cc1)[N+](=O)[O-]"}, {"compound_id": 3238143, "pref_name": "(5A,8\u00df)-6,7-DIDEHYDRO-4,5-EPOXY-3-METHOXY-17-METHYLMORPHINAN-8-OL", "inchikey": "KYIVACLUFRUFLS-CVXFFHBFSA-N", "inchi": "InChI=1/C18H21NO3/c1-19-8-7-18-14-6-4-12(20)16(18)11(19)9-10-3-5-13(21-2)17(22-14)15(10)18/h3-6,11-12,14,16,20H,7-9H2,1-2H3", "smiles": "COc1ccc2C[C@@H]3[C@@H]4[C@@H](O)C=C[C@@H]5Oc1c2[C@]45CCN3C"}, {"compound_id": 3222876, "pref_name": "VINYL DICYANOACETATE", "inchikey": "UYRWDPUVLULWRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O2/c1-2-10-6(9)5(3-7)4-8/h2,5H,1H2", "smiles": "C=COC(=O)C(C#N)C#N"}, {"compound_id": 3122980, "pref_name": "ZELATRIAZIN", "inchikey": "JZGLECLGVQRPPI-NSHDSACASA-N", "inchi": "InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1"}, {"compound_id": 3214460, "pref_name": "[2-(1-PROPOXYETHOXY)ETHYL]BENZENE", "inchikey": "FMYCPRQGKSONCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3", "smiles": "CCCOC(C)OCCc1ccccc1"}, {"compound_id": 3262414, "pref_name": "PROPANEDIOIC ACID, DIBROMO-, DIETHYL ESTER", "inchikey": "PFZYFZRUPFUEOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10Br2O4/c1-3-12-5(10)7(8,9)6(11)13-4-2/h3-4H2,1-2H3", "smiles": "CCOC(=O)C(Br)(Br)C(=O)OCC"}, {"compound_id": 3248882, "pref_name": "2-CHLORO-6-FLUOROBENZAMIDE", "inchikey": "KLOZZZNFJYMTNE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5ClFNO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)", "smiles": "O=C(N)C=1C(F)=CC=CC1Cl"}, {"compound_id": 3248276, "pref_name": "SARPICILLIN", "inchikey": "QTQPGZVDUCMVLK-KRWWSPQJSA-N", "inchi": "InChI=1S/C21H27N3O5S/c1-20(2)15(19(27)29-11-28-5)23-17(26)14(18(23)30-20)24-16(25)13(22-21(24,3)4)12-9-7-6-8-10-12/h6-10,13-15,18,22H,11H2,1-5H3/t13?,14-,15+,18-/m1/s1", "smiles": "COCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C(=O)C(NC3(C)C)c4ccccc4)C2=O"}, {"compound_id": 3254100, "pref_name": "3,3'-DITHIOBIS(PROPIONOHYDRAZIDE)", "inchikey": "GYQOUZKNOIHPOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N4O2S2/c7-9-5(11)1-3-13-14-4-2-6(12)10-8/h1-4,7-8H2,(H,9,11)(H,10,12)", "smiles": "NNC(=O)CCSSCCC(=O)NN"}, {"compound_id": 3451034, "pref_name": "2-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(3-CHLOROPHENYL)-1,3,4-THIADIAZOLE", "inchikey": "RYGYXLMEXHEEKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN4S2/c17-11-5-3-4-10(8-11)15-20-21-16(23-15)22-9-14-18-12-6-1-2-7-13(12)19-14/h1-8H,9H2,(H,18,19)", "smiles": "Clc1cccc(c1)c2nnc(SCc3nc4ccccc4[nH]3)s2"}, {"compound_id": 3253096, "pref_name": "(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECYL) HYDROGEN MALEATE", "inchikey": "ULSWUGAAPQZIFJ-UPHRSURJSA-N", "inchi": "InChI=1/C14H7F17O4/c15-7(16,3-4-35-6(34)2-1-5(32)33)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-2H,3-4H2,(H,32,33)", "smiles": "OC(=O)C=C/C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3123126, "pref_name": "FOSGONIMETON", "inchikey": "MBYDCPOKVKDSFD-JTJYXVOQSA-N", "inchi": "InChI=1S/C27H45N4O8P/c1-4-6-8-12-24(33)30-22(18-20-13-15-21(16-14-20)39-40(36,37)38)26(34)31-25(19(3)5-2)27(35)29-17-10-7-9-11-23(28)32/h13-16,19,22,25H,4-12,17-18H2,1-3H3,(H2,28,32)(H,29,35)(H,30,33)(H,31,34)(H2,36,37,38)/t19-,22-,25-/m0/s1", "smiles": "CCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC"}, {"compound_id": 3224753, "pref_name": "2-NAPHTHYL 5-OXO-L-PROLINATE", "inchikey": "ZFLYMZADKJPSIM-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H13NO3/c17-14-8-7-13(16-14)15(18)19-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H,16,17)/t13-/m0/s1", "smiles": "O=C(Oc1ccc2ccccc2c1)[C@@H]1CCC(=O)N1"}, {"compound_id": 3212582, "pref_name": "PHENOL, 4-(BUTOXYMETHYL)-2-METHOXY-", "inchikey": "VLDFMKOUUQYFGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3", "smiles": "CCCCOCc1ccc(O)c(OC)c1"}, {"compound_id": 3217241, "pref_name": "TETRAMETHYL BENZENE-1,2,4,5-TETRACARBOXYLATE", "inchikey": "QVEIFJBUBJUUMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O8/c1-19-11(15)7-5-9(13(17)21-3)10(14(18)22-4)6-8(7)12(16)20-2/h5-6H,1-4H3", "smiles": "COC(=O)c1cc(C(=O)OC)c(cc1C(=O)OC)C(=O)OC"}, {"compound_id": 2124702, "pref_name": "MONTELUKAST SODIUM", "inchikey": "LBFBRXGCXUHRJY-HKHDRNBDSA-M", "inchi": "InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1", "smiles": "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]"}, {"compound_id": 3431338, "pref_name": "3-AMINO-4-(1H-IMIDAZOL-4-YL)BUTAN-2-ONE DIHYDROCHLORIDE", "inchikey": "KEPBVLGVWNFSJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O.2ClH/c1-5(11)7(8)2-6-3-9-4-10-6;;/h3-4,7H,2,8H2,1H3,(H,9,10);2*1H", "smiles": "Cl.Cl.CC(=O)C(N)Cc1c[nH]cn1"}, {"compound_id": 3251547, "pref_name": "BIS(2-(2-(2-METHOXYETHOXY)ETHOXY)ETHYL)AMINE", "inchikey": "NBTVYAUPXIBYLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H31NO6/c1-16-7-9-20-13-11-18-5-3-15-4-6-19-12-14-21-10-8-17-2/h15H,3-14H2,1-2H3", "smiles": "COCCOCCOCCNCCOCCOCCOC"}, {"compound_id": 3249236, "pref_name": "METHIIN", "inchikey": "ZZLHPCSGGOGHFW-KTCWOMIQSA-N", "inchi": "InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9-/m0/s1", "smiles": "C[S@](=O)C[C@H](N)C(O)=O"}, {"compound_id": 3442148, "pref_name": "6'-HYDROXYHEXYL-2-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]ACETATE", "inchikey": "YINVAKUQXPXGTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32ClN5O5/c1-3-26(13-17-8-9-19(22)23-12-17)21-18(27(30)31)14-25(16-24(21)2)15-20(29)32-11-7-5-4-6-10-28/h8-9,12,28H,3-7,10-11,13-16H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CC(=O)OCCCCCCO)CN2C)[N+](=O)[O-]"}, {"compound_id": 3432393, "pref_name": "PHENAZEPAM", "inchikey": "CGMJQQJSWIRRRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)", "smiles": "Clc1ccccc1C2=NCC(=O)Nc3ccc(Br)cc23"}, {"compound_id": 3202964, "pref_name": "ISOPROPYL (9Z,12Z,15Z)-9,12,15-OCTADECATRIENOATE", "inchikey": "SQOVKJOWVZUDDC-AGRJPVHOSA-N", "inchi": "InChI=1/C21H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h5-6,8-9,11-12,20H,4,7,10,13-19H2,1-3H3", "smiles": "O=C(OC(C)C)CCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 3258019, "pref_name": "4-BIPHENYLYL ACETATE", "inchikey": "MISFQCBPASYYGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c1-11(15)16-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3", "smiles": "CC(=O)Oc1ccc(cc1)c2ccccc2"}, {"compound_id": 3457179, "pref_name": "5-((2-(4-CHLOROSTYRYL)PHENYL)(METHOXY)METHYL)-3-METHYLISOXAZOLE", "inchikey": "OVBUJNNFMICYNX-JXMROGBWSA-N", "inchi": "InChI=1S/C20H18ClNO2/c1-14-13-19(24-22-14)20(23-2)18-6-4-3-5-16(18)10-7-15-8-11-17(21)12-9-15/h3-13,20H,1-2H3/b10-7+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=C\\c3ccc(Cl)cc3"}, {"compound_id": 3244946, "pref_name": "PROPANEDIOIC ACID, ETHYLIDENE-, DIETHYL ESTER", "inchikey": "LBBAWVLUOZVYCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h4H,5-6H2,1-3H3", "smiles": "CCOC(=O)C(=CC)C(=O)OCC"}, {"compound_id": 3227858, "pref_name": "DECURSINOL", "inchikey": "BGXFQDFSVDZUIW-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1", "smiles": "CC1(C)Oc2cc3OC(=O)C=Cc3cc2C[C@@H]1O"}, {"compound_id": 3239233, "pref_name": "1,4-BENZODIOXIN, 2,3-DIHYDRO-", "inchikey": "BNBQRQQYDMDJAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2", "smiles": "C1COc2c(O1)cccc2"}, {"compound_id": 3449125, "pref_name": "4-METHOXYBENZYL PHENYLTHIOMETHYLCARBAMATE", "inchikey": "YNGKNKJTAHVITO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO3S/c1-19-14-9-7-13(8-10-14)11-20-16(18)17-12-21-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,17,18)", "smiles": "COc1ccc(COC(=O)NCSc2ccccc2)cc1"}, {"compound_id": 2320170, "pref_name": "FOSIFLOXURIDINE NAFALBENAMIDE", "inchikey": "BIOWRMNRHMERIO-ZVAHOJSLSA-N", "inchi": "InChI=1S/C29H29FN3O9P/c1-18(28(36)39-16-19-8-3-2-4-9-19)32-43(38,42-24-13-7-11-20-10-5-6-12-21(20)24)40-17-25-23(34)14-26(41-25)33-15-22(30)27(35)31-29(33)37/h2-13,15,18,23,25-26,34H,14,16-17H2,1H3,(H,32,38)(H,31,35,37)/t18-,23-,25+,26+,43?/m0/s1", "smiles": "C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1"}, {"compound_id": 3235237, "pref_name": "4,5,6,7-TETRACHLORO-3,3-BIS(4-HYDROXYPHENYL)PHTHALIDE", "inchikey": "NPARLLRHBQQQDY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H10Cl4O4/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10/h1-8,25-26H", "smiles": "O=C1OC(C2=CC=C(O)C=C2)(C3=CC=C(O)C=C3)C=4C(Cl)=C(Cl)C(Cl)=C(Cl)C14"}, {"compound_id": 3213610, "pref_name": "PHOSPHONOTHIOIC DICHLORIDE, P-PHENYL-", "inchikey": "SXIWNIQDOJKDGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2PS/c7-9(8,10)6-4-2-1-3-5-6/h1-5H", "smiles": "ClP(=S)(Cl)c1ccccc1"}, {"compound_id": 3193984, "pref_name": "2-PHENYLTHIO-5-TRIFLUOROMETHYLBENZOIC ACID", "inchikey": "QTOLCTUWRPDFOF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9F3O2S/c15-14(16,17)9-6-7-12(11(8-9)13(18)19)20-10-4-2-1-3-5-10/h1-8H,(H,18,19)", "smiles": "O=C(O)C1=CC(=CC=C1SC=2C=CC=CC2)C(F)(F)F"}, {"compound_id": 3238179, "pref_name": "LISADIMATE", "inchikey": "WHQOKFZWSDOTQP-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2/t9-/m0/s1", "smiles": "Nc1ccc(cc1)C(=O)OCC(O)CO"}, {"compound_id": 3227986, "pref_name": "BYAKANGELICIN", "inchikey": "PKRPFNXROFUNDE-LLVKDONJSA-N", "inchi": "InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1", "smiles": "CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O"}, {"compound_id": 3202602, "pref_name": "DISODIUM 5-[(4-ETHOXYPHENYL)AZO]-8-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "CAAGJCREAQXYJN-UHFFFAOYSA-L", "inchi": "InChI=1/C24H20N4O7S2.2Na/c1-2-35-18-7-3-16(4-8-18)25-27-23-13-14-24(22-15-20(37(32,33)34)11-12-21(22)23)28-26-17-5-9-19(10-6-17)36(29,30)31;;/h3-15H,2H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(OCC)C=C3)C=4C=CC(=CC24)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3198245, "pref_name": "NICOTINAMIDE N-OXIDE", "inchikey": "USSFUVKEHXDAPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)", "smiles": "O=n1cccc(c1)C(=N)O"}, {"compound_id": 3458879, "pref_name": "2,2-BIS-(4-AMINO-PHENYL)-INDAN-1,3-DIONE", "inchikey": "LXLAWOILCYJHJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O2/c22-15-9-5-13(6-10-15)21(14-7-11-16(23)12-8-14)19(24)17-3-1-2-4-18(17)20(21)25/h1-12H,22-23H2", "smiles": "Nc1ccc(cc1)C2(C(=O)c3ccccc3C2=O)c4ccc(N)cc4"}, {"compound_id": 3260261, "pref_name": "3,3-DICHLORO-5-METHYL-5-PHENYLDIHYDROFURAN-2(3H)-ONE", "inchikey": "XKQSNNZQYQBCBF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10Cl2O2/c1-10(8-5-3-2-4-6-8)7-11(12,13)9(14)15-10/h2-6H,7H2,1H3", "smiles": "O=C1OC(C=2C=CC=CC2)(C)CC1(Cl)Cl"}, {"compound_id": 3240110, "pref_name": "3-HYDROXYURS-12-EN-23-OIC ACID", "inchikey": "NBGQZFQREPIKMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)", "smiles": "CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C"}, {"compound_id": 2124660, "pref_name": "METOPROLOL TARTRATE", "inchikey": "YGULWPYYGQCFMP-UHFFFAOYSA-N", "inchi": "InChI=1S/2C15H25NO3.C4H6O6/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-1(3(7)8)2(6)4(9)10/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3245109, "pref_name": "1-(4-AMINO-3-FLUORO-5-IODOPHENYL)ETHAN-1-ONE", "inchikey": "ISEGOHPEBBPFPY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FINO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,11H2,1H3", "smiles": "O=C(C1=CC(F)=C(N)C(I)=C1)C"}, {"compound_id": 3445988, "pref_name": "N'-(4-(METHYLTHIO)BENZYLIDENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "NAMPURCDTURQTI-FYJGNVAPSA-N", "inchi": "InChI=1S/C20H18N2O2S/c1-25-17-11-9-15(10-12-17)13-21-22-20(23)14-24-19-8-4-6-16-5-2-3-7-18(16)19/h2-13H,14H2,1H3,(H,22,23)/b21-13+", "smiles": "CSc1ccc(\\C=N\\NC(=O)COc2cccc3ccccc23)cc1"}, {"compound_id": 3195298, "pref_name": "TRIMETHOPRIM/SULFAMETHOXAZOLE", "inchikey": "WZRJTRPJURQBRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O3.C10H11N3O3S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2-6H,11H2,1H3,(H,12,13)", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1.COC1=CC(CC2=C(N)N=C(N)N=C2)=CC(OC)=C1OC"}, {"compound_id": 3249610, "pref_name": "(HEXADECYL)ICOSYL METHACRYLATE", "inchikey": "SDIYUEQUIQXIMK-UHFFFAOYSA-N", "inchi": "InChI=1/C84H166O2/c1-10-17-24-31-38-45-46-47-48-49-50-51-54-61-68-75-82(73-66-59-52-39-32-25-18-11-2,74-67-60-53-40-33-26-19-12-3)83(76-69-62-55-41-34-27-20-13-4,77-70-63-56-42-35-28-21-14-5)84(86-81(85)80(8)9,78-71-64-57-43-36-29-22-15-6)79-72-65-58-44-37-30-23-16-7/h8,10-79H2,1-7,9H3", "smiles": "O=C(OC(CCCCCCCCCC)(CCCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3207024, "pref_name": "BUTANE, 2-CHLORO-2-METHYL-", "inchikey": "CRNIHJHMEQZAAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Cl/c1-4-5(2,3)6/h4H2,1-3H3", "smiles": "CCC(C)(C)Cl"}, {"compound_id": 3447196, "pref_name": "2-HYDROXY-1-NAPHTHOIC ACID", "inchikey": "UPHOPMSGKZNELG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O3/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14/h1-6,12H,(H,13,14)", "smiles": "OC(=O)c1c(O)ccc2ccccc12"}, {"compound_id": 2127883, "pref_name": "POTASSIUM", "inchikey": "ZLMJMSJWJFRBEC-UHFFFAOYSA-N", "inchi": "InChI=1S/K", "smiles": "[K]"}, {"compound_id": 3452176, "pref_name": "2-AMINO-4-(2-BROMO-PHENYL)-6-[4-(2-OXO-2HCHROMEN-4-YLAMINO)-PHENYL]-NICOTINONITRILE", "inchikey": "GIEWFQIZOJJLQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H17BrN4O2/c28-22-7-3-1-5-18(22)20-13-23(32-27(30)21(20)15-29)16-9-11-17(12-10-16)31-24-14-26(33)34-25-8-4-2-6-19(24)25/h1-14,31H,(H2,30,32)", "smiles": "Nc1nc(cc(c2ccccc2Br)c1C#N)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3259385, "pref_name": "2,3-DIFLUOROBENZONITRILE", "inchikey": "GKPHNZYMLJPYJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3F2N/c8-6-3-1-2-5(4-10)7(6)9/h1-3H", "smiles": "N#CC=1C=CC=C(F)C1F"}, {"compound_id": 3435063, "pref_name": "N-(2-CHLOROPHENYL)-2-HYDROXYCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "AMHMDJSBTIGBNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClNO3S/c13-9-5-1-2-6-10(9)14-18(16,17)12-8-4-3-7-11(12)15/h1-2,5-6,11-12,14-15H,3-4,7-8H2", "smiles": "OC1CCCCC1S(=O)(=O)Nc2ccccc2Cl"}, {"compound_id": 3237153, "pref_name": "(CHLOROMETHYL)DODECYLDIMETHYLSILANE", "inchikey": "YUWMHVAIAHCLSE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H33ClSi/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16/h4-15H2,1-3H3", "smiles": "ClC[Si](C)(C)CCCCCCCCCCCC"}, {"compound_id": 3200620, "pref_name": "(1,1-DIMETHYLETHOXY)CYCLODODECANE", "inchikey": "PXFNXDHMFIJJCU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O/c1-16(2,3)17-15-13-11-9-7-5-4-6-8-10-12-14-15/h15H,4-14H2,1-3H3", "smiles": "O(C1CCCCCCCCCCC1)C(C)(C)C"}, {"compound_id": 3210613, "pref_name": "OCTADECANOIC ACID, HYDROXY-\u200b, MONOESTER WITH 1,\u200b2,\u200b3-\u200bPROPANETRIOL", "inchikey": "YIDBZTKQBSDQDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)21(25)26-19(17-22)18-23/h19-20,22-24H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCC(O)C(=O)OC(CO)CO"}, {"compound_id": 3451241, "pref_name": "(E)-4-(4-HYDROXY-PHENYL)-6-(4-HYDROXYSTYRYL)-2-OXO-1,2,3,4-TETRAHYDRO PYRIMIDINE-5-CARBOXYLIC ACID", "inchikey": "HXSOWEPFHYEQIB-XCVCLJGOSA-N", "inchi": "InChI=1S/C19H16N2O5/c22-13-6-1-11(2-7-13)3-10-15-16(18(24)25)17(21-19(26)20-15)12-4-8-14(23)9-5-12/h1-10,17,22-23H,(H,24,25)(H2,20,21,26)/b10-3+", "smiles": "OC(=O)C1=C(NC(=O)NC1c2ccc(O)cc2)\\C=C\\c3ccc(O)cc3"}, {"compound_id": 3455750, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-2-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "SYTNDNCBNGTKNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22Cl2F3IN2O3S/c1-22(2,12-35-3)31-21(33)19-14(5-4-6-16(19)29)20(32)30-17-8-7-13(34-10-9-18(24)25)11-15(17)23(26,27)28/h4-9,11H,10,12H2,1-3H3,(H,30,32)(H,31,33)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2C(F)(F)F"}, {"compound_id": 2321959, "pref_name": "CALDARET", "inchikey": "DCDFLGVJWQIRGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)", "smiles": "Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1"}, {"compound_id": 3441369, "pref_name": "3-((4-CHLOROPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE ", "inchikey": "HFJIMFDMRTXYID-SEYXRHQNSA-N", "inchi": "InChI=1S/C14H14ClNO3/c1-8(2)16-7-11(17)12(14(16)19)13(18)9-3-5-10(15)6-4-9/h3-6,8,18H,7H2,1-2H3/b13-12-", "smiles": "CC(C)N1CC(=O)\\C(=C(\\O)/c2ccc(Cl)cc2)\\C1=O"}, {"compound_id": 3222146, "pref_name": "3-AMINO-N-ETHYL-4-PHENOXY-N-PHENYLBENZENESULPHONAMIDE", "inchikey": "GHUSPTPILIZGPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3S/c1-2-22(16-9-5-3-6-10-16)26(23,24)18-13-14-20(19(21)15-18)25-17-11-7-4-8-12-17/h3-15H,2,21H2,1H3", "smiles": "CCN(c1ccccc1)S(=O)(=O)c1cc(N)c(Oc2ccccc2)cc1"}, {"compound_id": 3444305, "pref_name": "4-BROMOPHENYLHYDRAZONO-1H-TETRAZOL-5-YL-ACETONITRILE", "inchikey": "BEZHTJDADTZXHW-MDWZMJQESA-N", "inchi": "InChI=1S/C9H6BrN7/c10-6-1-3-7(4-2-6)12-13-8(5-11)9-14-16-17-15-9/h1-4,12H,(H,14,15,16,17)/b13-8+", "smiles": "Brc1ccc(N\\N=C(/C#N)\\c2nnn[nH]2)cc1"}, {"compound_id": 3236652, "pref_name": "1-HEXANOL, 6-(DIMETHYLAMINO)-", "inchikey": "QCXNXRUTKSIZND-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO/c1-9(2)7-5-3-4-6-8-10/h10H,3-8H2,1-2H3", "smiles": "CN(C)CCCCCCO"}, {"compound_id": 3218783, "pref_name": "11-HYDROXYTETRAHYDROCANNABINOL", "inchikey": "YCBKSSAWEUDACY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3", "smiles": "CCCCCc1cc(O)c2C3C=C(CO)CCC3C(C)(C)Oc2c1"}, {"compound_id": 3429818, "pref_name": "5-CHLORO-8-HYDROXY-6-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "TZGHDXVKTCRJMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClO3/c1-5-4-8(15)9-6(13)2-3-7(14)10(9)11(5)12/h2-4,15H,1H3", "smiles": "Cc1cc(O)c2C(=O)C=CC(=O)c2c1Cl"}, {"compound_id": 3236270, "pref_name": "ETHYL 4-OXO-1-PHENETHYLPIPERIDINE-3-CARBOXYLATE HYDROCHLORIDE", "inchikey": "LMTQWMZJZQCHRG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H21NO3.ClH/c1-2-20-16(19)14-12-17(11-9-15(14)18)10-8-13-6-4-3-5-7-13;/h3-7,14H,2,8-12H2,1H3;1H", "smiles": "Cl.O=C(OCC)C1C(=O)CCN(CCC=2C=CC=CC2)C1"}, {"compound_id": 3251495, "pref_name": "4,4'-THIOBIS[2-TERT-BUTYL-6-METHYLPHENOL]", "inchikey": "YFHKLSPMRRWLKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O2S/c1-13-9-15(11-17(19(13)23)21(3,4)5)25-16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3", "smiles": "Cc1cc(Sc2cc(C)c(O)c(c2)C(C)(C)C)cc(c1O)C(C)(C)C"}, {"compound_id": 3221244, "pref_name": "TRIFEZOLAC", "inchikey": "YBPNJBYPFNTZIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O2/c26-21(27)16-20-22(17-10-4-1-5-11-17)24-25(19-14-8-3-9-15-19)23(20)18-12-6-2-7-13-18/h1-15H,16H2,(H,26,27)", "smiles": "OC(=O)Cc1c(nn(c2ccccc2)c1c3ccccc3)c4ccccc4"}, {"compound_id": 2324186, "pref_name": "TRILACICLIB DIHYDROCHLORIDE", "inchikey": "BRCYOXKEDFAUSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N8O.2ClH/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23;;/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29);2*1H", "smiles": "CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.Cl.Cl"}, {"compound_id": 3199944, "pref_name": "(+)-COLCHICINE", "inchikey": "IAKHMKGGTNLKSZ-MRXNPFEDSA-N", "inchi": "InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1", "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2"}, {"compound_id": 3429730, "pref_name": "2-(PHENYLTHIOMETHYL)BENZO[D]THIAZOLE", "inchikey": "OANRGOQISMVIQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NS2/c1-2-6-11(7-3-1)16-10-14-15-12-8-4-5-9-13(12)17-14/h1-9H,10H2", "smiles": "C(Sc1ccccc1)c2nc3ccccc3s2"}, {"compound_id": 3222155, "pref_name": "32-(PERFLUORODECYL)-2,5,8,11,14,17,20,23,26,29-DECAOXADOTRIACONTAN-31-OL", "inchikey": "PQQMYDRGSSPSSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H45F21O11/c1-55-2-3-56-4-5-57-6-7-58-8-9-59-10-11-60-12-13-61-14-15-62-16-17-63-18-19-64-21-22(54)20-23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)29(45,46)30(47,48)31(49,50)32(51,52)53/h22,54H,2-21H2,1H3", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(CC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"}, {"compound_id": 3257909, "pref_name": "1,1-BIS(HEPTYLOXY)NONANE", "inchikey": "LSUBJKMXQOLTFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48O2/c1-4-7-10-13-14-17-20-23(24-21-18-15-11-8-5-2)25-22-19-16-12-9-6-3/h23H,4-22H2,1-3H3", "smiles": "CCCCCCCCC(OCCCCCCC)OCCCCCCC"}, {"compound_id": 2122941, "pref_name": "AMANTADINE HYDROCHLORIDE", "inchikey": "WOLHOYHSEKDWQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H", "smiles": "Cl.NC12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3239737, "pref_name": "2,3,5,6-TETRAFLUOROANISOLE", "inchikey": "AXCOCGJDERQVDK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F4O/c1-12-7-5(10)3(8)2-4(9)6(7)11/h2H,1H3", "smiles": "FC=1C=C(F)C(F)=C(OC)C1F"}, {"compound_id": 3440848, "pref_name": "(R)-2-((R)-2-((R)-2-ACETAMIDO-3-(1H-IMIDAZOL-5-YL)PROPANAMIDO)-5-GUANIDINOPENTANAMIDO)-6-AMINO-N-((R)-6-AMINO-1-((R)-1-((R)-1-((R)-1-AMINO-3-(1H-INDOL-3-YL)-1-OXOPROPAN-2-YLAMINO)-1-OXO-3-PHENYLPROPAN-2-YLAMINO)-3-(1H-INDOL-3-YL)-1-OXOPROPAN-2-YLAMINO)-1-OXOHEXAN-2-YL)HEXANAMIDE", "inchikey": "SSKFBXFYDPCYDZ-KMPIMISSSA-N", "inchi": "InChI=1S/C57H77N17O8/c1-34(75)68-49(29-38-32-63-33-67-38)56(82)71-45(22-13-25-64-57(61)62)52(78)69-43(20-9-11-23-58)51(77)70-44(21-10-12-24-59)53(79)74-48(28-37-31-66-42-19-8-6-17-40(37)42)55(81)73-47(26-35-14-3-2-4-15-35)54(80)72-46(50(60)76)27-36-30-65-41-18-7-5-16-39(36)41/h2-8,14-19,30-33,43-49,65-66H,9-13,20-29,58-59H2,1H3,(H2,60,76)(H,63,67)(H,68,75)(H,69,78)(H,70,77)(H,71,82)(H,72,80)(H,73,81)(H,74,79)(H4,61,62,64)/t43-,44-,45-,46-,47-,48-,49-/m1/s1", "smiles": "CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc4ccccc4)C(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)N"}, {"compound_id": 3220996, "pref_name": "TRIMETHYLSILYL N-TRIMETHYLSILYLACETAMIDATE", "inchikey": "SIOVKLKJSOKLIF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H21NOSi2/c1-8(9-11(2,3)4)10-12(5,6)7/h1-7H3", "smiles": "N(=C(O[Si](C)(C)C)C)[Si](C)(C)C"}, {"compound_id": 3443065, "pref_name": "4-(1,1-DIOXOBENZO[D]ISOTHIAZOL-3-YLAMINO)BENZENESULFONAMIDE", "inchikey": "LUUDSUOIJAPWBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O4S2/c14-21(17,18)10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)22(19,20)16-13/h1-8H,(H,15,16)(H2,14,17,18)", "smiles": "NS(=O)(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc23)cc1"}, {"compound_id": 3230879, "pref_name": "TRISODIUM 4-HYDROXY-5-[[4-(METHYLAMINO)-6-[[3-[(2,5,6-TRICHLORO-4-PYRIMIDINYL)AMINO]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "CZBXNEJEYMCLHG-UHFFFAOYSA-K", "inchi": "InChI=1/C30H22Cl3N11O10S3.3Na/c1-34-28-40-29(36-15-6-4-5-14(11-15)35-26-22(31)25(32)38-27(33)39-26)42-30(41-28)37-18-12-16(55(46,47)48)9-13-10-20(57(52,53)54)23(24(45)21(13)18)44-43-17-7-2-3-8-19(17)56(49,50)51;;;/h2-12,45H,1H3,(H,35,38,39)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H3,34,36,37,40,41,42);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3S(=O)(=O)[O-])C(O)=C2C(=C1)NC4=NC(=NC(=N4)NC)NC5=CC=CC(=C5)NC=6N=C(Cl)N=C(Cl)C6Cl)S(=O)(=O)[O-]"}, {"compound_id": 3459271, "pref_name": "12-(1-ALLYL-6-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,3-DIMETHYL-3,4-DIHYDRO-1H-BENZO[B]XANTHENE-1,6,11(2H,12H)-TRIONE", "inchikey": "ZYHCTSFTWKUOBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H27NO5/c1-5-12-33-22-11-10-17(2)13-18(22)14-21(31(33)37)25-26-23(34)15-32(3,4)16-24(26)38-30-27(25)28(35)19-8-6-7-9-20(19)29(30)36/h5-11,13-14,25H,1,12,15-16H2,2-4H3", "smiles": "Cc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C4=C(CC(C)(C)CC4=O)OC5=C3C(=O)c6ccccc6C5=O"}, {"compound_id": 3225640, "pref_name": "CINNAMANILIDE", "inchikey": "FIIZQHKGJMRJIL-VAWYXSNFSA-N", "inchi": "InChI=1/C15H13NO/c17-15(16-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,(H,16,17)", "smiles": "O=C(C=CC=1C=CC=CC1)NC=2C=CC=CC2"}, {"compound_id": 3460580, "pref_name": "1-(3-CHLORO-4-FLUOROPHENYL)-3-(4-(4-METHYLPIPERAZINE-1-CARBONYL)PHENYL)UREA", "inchikey": "VZGREBIZZCIXRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClFN4O2/c1-24-8-10-25(11-9-24)18(26)13-2-4-14(5-3-13)22-19(27)23-15-6-7-17(21)16(20)12-15/h2-7,12H,8-11H2,1H3,(H2,22,23,27)", "smiles": "CN1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2"}, {"compound_id": 3432992, "pref_name": "TYLOPHORINE(1R)-7,7-DIMETHYL-2-OXOBICYCLO[2.2.1]HEPTANE-1-SULFONIC ACID SALT", "inchikey": "XYDRAHWJEIZDGL-NWRCXQRFSA-N", "inchi": "InChI=1S/C24H27NO4.C9H14O4S/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;1-8(2)6-3-4-9(8,7(10)5-6)14(11,12)13/h9-12,14H,5-8,13H2,1-4H3;6H,3-5H2,1-2H3,(H,11,12,13)/t;6?,9-/m.0/s1", "smiles": "COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.CC6(C)C7CC[C@@]6(C(=O)C7)S(=O)(=O)O"}, {"compound_id": 3203261, "pref_name": "SODIUM HYDROXYMETHANESULPHINATE", "inchikey": "XWGJFPHUCFXLBL-UHFFFAOYSA-M", "smiles": "[Na+].OC[S+]([O-])[O-]"}, {"compound_id": 3434487, "pref_name": "O,O'-DI-N-BUTYLPHENYL[3-((R)-1-CYCLOHEXYLETHYL)THIOUREIDO]METHYLPHOSPHONATE", "inchikey": "WVZVDUPVYLAVDO-PPUHSXQSSA-N", "inchi": "InChI=1S/C24H41N2O3PS/c1-4-6-18-28-30(27,29-19-7-5-2)23(22-16-12-9-13-17-22)26-24(31)25-20(3)21-14-10-8-11-15-21/h9,12-13,16-17,20-21,23H,4-8,10-11,14-15,18-19H2,1-3H3,(H2,25,26,31)/t20-,23?/m1/s1", "smiles": "CCCCOP(=O)(OCCCC)C(NC(=S)N[C@H](C)C1CCCCC1)c2ccccc2"}, {"compound_id": 3199134, "pref_name": "2,5-DICHLORO-4,6-DICYANOBENZENE-1,3-DISULFONIC ACID", "inchikey": "KRIHZDRHCUOOQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl2N2O6S2/c9-5-3(1-11)7(19(13,14)15)6(10)8(4(5)2-12)20(16,17)18/h(H,13,14,15)(H,16,17,18)", "smiles": "OS(=O)(=O)c1c(Cl)c(c(C#N)c(Cl)c1C#N)S(O)(=O)=O"}, {"compound_id": 3244941, "pref_name": "(5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-3,6-DIMETHOXY-17-METHYLMORPHINAN", "inchikey": "HGPQAWTZLJXCTC-SSTWWWIQSA-N", "inchi": "InChI=1/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,12-13,15,18H,8-10H2,1-3H3", "smiles": "O(C1=CC=C2C3=C1OC4C(OC)C=CC5C(N(C)CCC345)C2)C"}, {"compound_id": 3246330, "pref_name": "C12 ALCOHOL, 7 EO 1 T-BUO", "inchikey": "WMMMBGXGOPVYBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O9/c1-30(2,3)39-16-13-11-9-7-5-4-6-8-10-12-15-32-18-20-34-22-24-36-26-28-38-29-27-37-25-23-35-21-19-33-17-14-31/h31H,4-29H2,1-3H3", "smiles": "CC(C)(C)OCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3455246, "pref_name": "4-(3-(2,2-DICHLOROVINYL)-2,2-DIMETHYLCYCLOPROPANECARBONYL)-3-MESITYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "FREOMFUDEGZJDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28Cl2O3/c1-13-10-14(2)18(15(3)11-13)19-21(25(30-23(19)29)8-6-7-9-25)22(28)20-16(12-17(26)27)24(20,4)5/h10-12,16,20H,6-9H2,1-5H3", "smiles": "Cc1cc(C)c(C2=C(C(=O)C3C(C=C(Cl)Cl)C3(C)C)C4(CCCC4)OC2=O)c(C)c1"}, {"compound_id": 2128411, "pref_name": "TELOTRISTAT ETHYL", "inchikey": "MDSQOJYHHZBZKA-GBXCKJPGSA-N", "inchi": "InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1", "smiles": "CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1"}, {"compound_id": 3261834, "pref_name": "DIISOPROPYLNAPHTHALENESULPHONIC ACID, COMPOUND WITH CYCLOHEXYLAMINE (1:1)", "inchikey": "AXZLWQWDTRUOMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20O3S/c1-10(2)12-7-13-8-14(20(17,18)19)5-6-15(13)16(9-12)11(3)4/h5-11H,1-4H3,(H,17,18,19)", "smiles": "CC(C)c1cc2cc(ccc2c(c1)C(C)C)[S](O)(=O)=O.NC3CCCCC3"}, {"compound_id": 3218464, "pref_name": "ETHYL 2-NITROBENZOATE", "inchikey": "CPNMAYYYYSWTIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-2-14-9(11)7-5-3-4-6-8(7)10(12)13/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3219597, "pref_name": "MEVALONIC ACID-5P", "inchikey": "OKZYCXHTTZZYSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)", "smiles": "CC(O)(CCO[P](O)(O)=O)CC(O)=O"}, {"compound_id": 3457143, "pref_name": "N-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL)-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE", "inchikey": "YGCZILBZSKPBHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClF6NO2S/c15-11-7-9(14(19,20)21)4-5-12(11)22-25(23,24)10-3-1-2-8(6-10)13(16,17)18/h1-7,22H", "smiles": "FC(F)(F)c1cccc(c1)S(=O)(=O)Nc2ccc(cc2Cl)C(F)(F)F"}, {"compound_id": 3240417, "pref_name": "1,4-CINEOLE", "inchikey": "RFFOTVCVTJUTAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3", "smiles": "CC(C)C12CCC(C)(CC1)O2"}, {"compound_id": 3193149, "pref_name": "N-(2-(2-METHOXYETHOXY)ETHYL)BENZENE-1,4-DIAMINE", "inchikey": "PTMJZCOPVRHVKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O2/c1-14-8-9-15-7-6-13-11-4-2-10(12)3-5-11/h2-5,13H,6-9,12H2,1H3", "smiles": "COCCOCCNc1ccc(N)cc1"}, {"compound_id": 3437803, "pref_name": "ISO-PROPYL,CYCLOHEXYLMETHYL-1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "FIERRRFWSJVAHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38N4O4S/c1-18(2)37-28(35)25-20(4)31-19(3)24(27(34)36-17-21-12-8-6-9-13-21)26(25)23-16-30-29(38-5)33(23)32-22-14-10-7-11-15-22/h7,10-11,14-16,18,21,26,31-32H,6,8-9,12-13,17H2,1-5H3", "smiles": "CSc1ncc(C2C(=C(C)NC(=C2C(=O)OC(C)C)C)C(=O)OCC3CCCCC3)n1Nc4ccccc4"}, {"compound_id": 3210486, "pref_name": "CHLOROPENTAFLUOROETHANE", "inchikey": "RFCAUADVODFSLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C2ClF5/c3-1(4,5)2(6,7)8", "smiles": "FC(F)(F)C(F)(F)Cl"}, {"compound_id": 2321572, "pref_name": "BELZUTIFAN", "inchikey": "LOMMPXLFBTZENJ-ZACQAIPSSA-N", "inchi": "InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1", "smiles": "CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F"}, {"compound_id": 3241414, "pref_name": "2-[(2-CYANOETHYL)[4-[(2-CYANO-4-NITROPHENYL)AZO]PHENYL]AMINO]ETHYL PHENOXYACETATE", "inchikey": "NNTORMOUOAPPSO-UHFFFAOYSA-N", "inchi": "InChI=1/C26H22N6O5/c27-13-4-14-31(15-16-36-26(33)19-37-24-5-2-1-3-6-24)22-9-7-21(8-10-22)29-30-25-12-11-23(32(34)35)17-20(25)18-28/h1-3,5-12,17H,4,14-16,19H2", "smiles": "N#CC1=CC(=CC=C1N=NC2=CC=C(C=C2)N(CCC#N)CCOC(=O)COC=3C=CC=CC3)[N+](=O)[O-]"}, {"compound_id": 3256650, "pref_name": "MAGNOFLORINE", "inchikey": "YLRXAIKMLINXQY-ZDUSSCGKSA-O", "inchi": "InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1", "smiles": "C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C"}, {"compound_id": 3438865, "pref_name": "3-(2-(6-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)PHENYL)-2-(2,4-DICHLOROPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "LZAUXBKZZYUVMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17Cl2N3OS/c1-13-6-9-18-19(10-13)27-22(26-18)16-4-2-3-5-20(16)28-21(29)12-30-23(28)15-8-7-14(24)11-17(15)25/h2-11,23H,12H2,1H3,(H,26,27)", "smiles": "Cc1ccc2nc([nH]c2c1)c3ccccc3N4C(SCC4=O)c5ccc(Cl)cc5Cl"}, {"compound_id": 2130877, "pref_name": "PATUPILONE", "inchikey": "QXRSDHAAWVKZLJ-PVYNADRNSA-N", "inchi": "InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1", "smiles": "C/C(=C\\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1"}, {"compound_id": 3244731, "pref_name": "1-(2,4-DIHYDROXYPHENYL)ETHAN-1-ONE (2,4-DINITROPHENYL)HYDRAZONE", "inchikey": "AXYZBIJYZKKFRR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12N4O6/c1-8(11-4-3-10(19)7-14(11)20)15-16-12-5-2-9(17(21)22)6-13(12)18(23)24/h2-7,16,19-20H,1H3", "smiles": "O=[N+]([O-])C1=CC=C(NN=C(C2=CC=C(O)C=C2O)C)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3218161, "pref_name": "P-[[4-[(P-HYDROXYPHENYL)AZO]-O-TOLYL]AZO]-N,N-DIMETHYLBENZENESULPHONAMIDE", "inchikey": "XCNHNPFUBLPDED-UHFFFAOYSA-N", "inchi": "InChI=1/C21H21N5O3S/c1-15-14-18(24-22-16-4-9-19(27)10-5-16)8-13-21(15)25-23-17-6-11-20(12-7-17)30(28,29)26(2)3/h4-14,27H,1-3H3", "smiles": "O=S(=O)(C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(O)C=C3)C=C2C)C=C1)N(C)C"}, {"compound_id": 3219065, "pref_name": "PHENYL(TRICHLOROMETHYL)MERCURY", "inchikey": "MVIAEGXPYBMVPT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5.CCl3.Hg/c1-2-4-6-5-3-1;2-1(3)4;/h1-5H;;/rC7H5Cl3Hg/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H", "smiles": "ClC(Cl)(Cl)[Hg]c1ccccc1"}, {"compound_id": 3449626, "pref_name": "(R)-N2-BUTYL-6-CHLORO-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "FESVMZAJCCBDLA-LLVKDONJSA-N", "inchi": "InChI=1S/C15H20ClN5/c1-3-4-10-17-14-19-13(16)20-15(21-14)18-11(2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H2,17,18,19,20,21)/t11-/m1/s1", "smiles": "CCCCNc1nc(Cl)nc(N[C@H](C)c2ccccc2)n1"}, {"compound_id": 3247690, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 4,5,6,7-TETRACHLORO-2-HEXYL-", "inchikey": "PVYDPFXQCMGQTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl4NO2/c1-2-3-4-5-6-19-13(20)7-8(14(19)21)10(16)12(18)11(17)9(7)15/h2-6H2,1H3", "smiles": "CCCCCCN1C(=O)c2c(C1=O)c(Cl)c(Cl)c(Cl)c2Cl"}, {"compound_id": 3235051, "pref_name": "4,6-DIPHENYL-1,3,5-TRIAZIN-2-OL", "inchikey": "KODLDJGSBFMSDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3O/c19-15-17-13(11-7-3-1-4-8-11)16-14(18-15)12-9-5-2-6-10-12/h1-10H,(H,16,17,18,19)", "smiles": "O=c1nc([nH]c(n1)-c1ccccc1)-c1ccccc1"}, {"compound_id": 3239725, "pref_name": "4-(ETHENYLOXY)BUTAN-1-OL", "inchikey": "HMBNQNDUEFFFNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-2-8-6-4-3-5-7/h2,7H,1,3-6H2", "smiles": "OCCCCOC=C"}, {"compound_id": 3225392, "pref_name": "2,3,4,5-TETRACHLORO-6-(TRICHLOROMETHYL)PYRIDINE", "inchikey": "YMBFWRZKTZICHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Cl7N/c7-1-2(8)4(6(11,12)13)14-5(10)3(1)9", "smiles": "Clc1nc(c(Cl)c(Cl)c1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3220226, "pref_name": "(3-BROMOPROPYL)CYCLOHEXANE", "inchikey": "SAJKBMWWUCUTBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17Br/c10-8-4-7-9-5-2-1-3-6-9/h9H,1-8H2", "smiles": "BrCCCC1CCCCC1"}, {"compound_id": 3252087, "pref_name": "4-OXAZOLEMETHANOL, 2-(8-HEPTADECEN-1-YL)-4,5-DIHYDRO-4-METHYL-", "inchikey": "HCIRJRYSFLWMMS-ZHACJKMWSA-N", "inchi": "InChI=1S/C22H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23-22(2,19-24)20-25-21/h10-11,24H,3-9,12-20H2,1-2H3/b11-10+", "smiles": "CCCCCCCC/C=C/CCCCCCCC1=NC(C)(CO)CO1"}, {"compound_id": 3251692, "pref_name": "PERFLUORO-2,3-DIMETHYLPENTANE", "inchikey": "PGEGLCABYUJXKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F16/c8-1(4(12,13)14,3(10,11)7(21,22)23)2(9,5(15,16)17)6(18,19)20", "smiles": "FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3237894, "pref_name": "(2S,3S,4S,5R)-6-[[(4R,4AR,7S,7AR,12BS)-7-HYDROXY-3-METHYL-2,4,4A,5,6,7,7A,13-OCTAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-9-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "KCPRJVDBLLJBMF-QMGRMYLDSA-N", "inchi": "InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22?,23-/m0/s1", "smiles": "CN1CC[C@]23[C@H]4CC[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3220870, "pref_name": "(3\u0392,22Z)-ERGOSTA-5,22-DIEN-3-OL", "inchikey": "OILXMJHPFNGGTO-DQFGDDFMSA-N", "inchi": "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7-/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1", "smiles": "CC(C)C(C)C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3458862, "pref_name": "6-HYDROXY-2,2-HEXAMETHYLENE-2,3-DIHYDROBENZOPYRAN-4-ONE SEMICARBAZONE", "inchikey": "YEXRJIRVBZORQK-QGOAFFKASA-N", "inchi": "InChI=1S/C16H21N3O3/c17-15(21)19-18-13-10-16(7-3-1-2-4-8-16)22-14-6-5-11(20)9-12(13)14/h5-6,9,20H,1-4,7-8,10H2,(H3,17,19,21)/b18-13+", "smiles": "NC(=O)N\\N=C\\1/CC2(CCCCCC2)Oc3ccc(O)cc13"}, {"compound_id": 3458089, "pref_name": "2-(5-CHLORO-1-((DIETHYLAMINO)METHYL)-2-OXOINDOLIN-3-YLIDENE)-N-PHENYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "JWEGCSWBXNDCIX-PTGBLXJZSA-N", "inchi": "InChI=1S/C20H22ClN5OS/c1-3-25(4-2)13-26-17-11-10-14(21)12-16(17)18(19(26)27)23-24-20(28)22-15-8-6-5-7-9-15/h5-12H,3-4,13H2,1-2H3,(H2,22,24,28)/b23-18+", "smiles": "CCN(CC)CN1C(=O)\\C(=N\\NC(=S)Nc2ccccc2)\\c3cc(Cl)ccc13"}, {"compound_id": 3456448, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4A-METHYL-11-NITRO-2,3,4A,6,7,8,9,10A-OCTAHYDRO-1H-[1,4]DIOXOCINO[2',3':4,5]PYRROLO-[1,2-A]IMIDAZOLE", "inchikey": "LIWJOYWXVRGGHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClN4O4/c1-17-15(25-8-2-3-9-26-17)14(22(23)24)16-20(6-7-21(16)17)11-12-4-5-13(18)19-10-12/h4-5,10,15H,2-3,6-9,11H2,1H3", "smiles": "CC12OCCCCOC1C(=C3N(Cc4ccc(Cl)nc4)CCN23)[N+](=O)[O-]"}, {"compound_id": 3238410, "pref_name": "2,2,2-TRICHLOROETHYL 5-OXO-L-PROLINATE", "inchikey": "UHZBUEBSVFCHDH-BYPYZUCNSA-N", "inchi": "InChI=1S/C7H8Cl3NO3/c8-7(9,10)3-14-6(13)4-1-2-5(12)11-4/h4H,1-3H2,(H,11,12)/t4-/m0/s1", "smiles": "ClC(Cl)(Cl)COC(=O)[C@@H]1CCC(=O)N1"}, {"compound_id": 3194357, "pref_name": "6-(ISOPROPYL)-3-METHYLCYCLOHEX-2-EN-1-OL", "inchikey": "HPOHAUWWDDPHRS-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10-/m0/s1", "smiles": "CC(C)C1CCC(=CC1O)C"}, {"compound_id": 3236610, "pref_name": "2-(4-FLUOROPHENYL)PROPIONIC ACID", "inchikey": "IXSCGBODJGIJNN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9FO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)", "smiles": "O=C(O)C(C1=CC=C(F)C=C1)C"}, {"compound_id": 3224084, "pref_name": "ETHYL 2-ACETOXY-2-METHYLACETOACETATE", "inchikey": "RHFWCEYBHLGCKH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O5/c1-5-13-8(12)9(4,6(2)10)14-7(3)11/h5H2,1-4H3", "smiles": "O=C(OC(C(=O)OCC)(C(=O)C)C)C"}, {"compound_id": 3451388, "pref_name": "2-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANAMIDO)PROPANOICACID", "inchikey": "PKHDJNOCOUMDLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO4/c1-10(16(19)18-11(2)17(20)21)12-4-5-14-9-15(22-3)7-6-13(14)8-12/h4-11H,1-3H3,(H,18,19)(H,20,21)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)NC(C)C(=O)O"}, {"compound_id": 3241215, "pref_name": "4-CHLOR-2,6-DIETHYLANILIN", "inchikey": "RLPKDPGRZGVHFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClN/c1-3-7-5-9(11)6-8(4-2)10(7)12/h5-6H,3-4,12H2,1-2H3", "smiles": "CCc1cc(Cl)cc(CC)c1N"}, {"compound_id": 3450469, "pref_name": "2,8-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE-1,7-DIOL", "inchikey": "BGXRVEJNNKZCRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-10-3-5-14-12(16(10)20)7-18-9-19(14)8-13-15(18)6-4-11(2)17(13)21/h3-6,20-21H,7-9H2,1-2H3", "smiles": "Cc1ccc2N3CN(Cc2c1O)c4ccc(C)c(O)c4C3"}, {"compound_id": 3215016, "pref_name": "ETHYL 2-AMINO-4,5-BIS(2-METHOXYETHOXY)BENZOATE", "inchikey": "YZOWMIHUDJVXBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO6/c1-4-20-15(17)11-9-13(21-7-5-18-2)14(10-12(11)16)22-8-6-19-3/h9-10H,4-8,16H2,1-3H3", "smiles": "CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1N"}, {"compound_id": 3254869, "pref_name": "N-METHYLANABASINE", "inchikey": "WHAIHNKQZOMXJJ-NSHDSACASA-N", "smiles": "CN1CCCC[C@H]1C2=CN=CC=C2"}, {"compound_id": 2323675, "pref_name": "ARTEMISIN", "inchikey": "BLUAFEHZUWYNDE-XRNKLDBLSA-N", "inchi": "InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15?/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1C32OO4"}, {"compound_id": 3228167, "pref_name": "ACETIC ACID, SULFO-, 1-TETRADECYL ESTER, SODIUM SALT", "inchikey": "IIJXVXYJSCOOAR-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-16(17)15-22(18,19)20/h2-15H2,1H3,(H,18,19,20)", "smiles": "[Na+].CCCCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-]"}, {"compound_id": 3207122, "pref_name": "1-ISOPROPYL-2,2-DIMETHYLPROPANE-1,3-DIYL BISMETHACRYLATE", "inchikey": "TVGGFVNRRGKACD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10,13H,3,5,9H2,1-2,4,6-8H3", "smiles": "O=C(OCC(C)(C)C(OC(=O)C(=C)C)C(C)C)C(=C)C"}, {"compound_id": 3460943, "pref_name": "(E)-METHYL 2-(2-(((2-(CYCLOPROPYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YL)OXY)METHYL)PHENYL)-3-METHOXYACRYLATE ", "inchikey": "NOGNCSOXUGAFAW-RVDMUPIBSA-N", "inchi": "InChI=1S/C20H20F3N3O4/c1-28-11-15(18(27)29-2)14-6-4-3-5-12(14)10-30-17-9-16(20(21,22)23)25-19(26-17)24-13-7-8-13/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,24,25,26)/b15-11+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(NC3CC3)n2)C(F)(F)F"}, {"compound_id": 3238565, "pref_name": "NEXOPAMIL", "inchikey": "SKDZEFVVFACNLS-DEOSSOPVSA-N", "inchi": "InChI=1S/C24H40N2O3/c1-8-9-10-11-14-26(4)15-12-13-24(18-25,19(2)3)20-16-21(27-5)23(29-7)22(17-20)28-6/h16-17,19H,8-15H2,1-7H3/t24-/m0/s1", "smiles": "CCCCCCN(C)CCC[C@](C#N)(C(C)C)c1cc(OC)c(OC)c(OC)c1"}, {"compound_id": 3222179, "pref_name": "3,3,3-TRICHLOROLACTONITRILE", "inchikey": "UFVLRHXFRXZBHS-UHFFFAOYSA-N", "inchi": "InChI=1/C3H2Cl3NO/c4-3(5,6)2(8)1-7/h2,8H", "smiles": "N#CC(O)C(Cl)(Cl)Cl"}, {"compound_id": 3232795, "pref_name": "BIS(1-METHYLHEPTYL) PHTHALATE", "inchikey": "RLRMXWDXPLINPJ-UHFFFAOYNA-N", "inchi": "InChI=1S/C24H38O4/c1-5-7-9-11-15-19(3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(4)16-12-10-8-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3/t19-,20-/m0/s1", "smiles": "CCCCCCC(C)OC(=O)c1ccccc1C(=O)OC(C)CCCCCC"}, {"compound_id": 3433260, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((6-ETHOXYPYRIDAZIN-3-YL)METHYLAMINO)-4-METHYLPENT-2-ENOATE", "inchikey": "KPPKYXCUWMCGTQ-ICFOKQHNSA-N", "inchi": "InChI=1S/C18H26N4O4/c1-5-24-9-10-26-18(23)15(11-19)17(13(3)4)20-12-14-7-8-16(22-21-14)25-6-2/h7-8,13,20H,5-6,9-10,12H2,1-4H3/b17-15-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(OCC)nn1)\\C(C)C)\\C#N"}, {"compound_id": 2320753, "pref_name": "AMPHETAMINE ASPARTATE", "inchikey": "DYOBNLAYPQSBLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N.C4H7NO4/c1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7/h2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)", "smiles": "CC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O"}, {"compound_id": 3232300, "pref_name": "THIOBIURET", "inchikey": "YCLDXRHGQVDVJR-UHFFFAOYSA-N", "inchi": "InChI=1/C2H5N3OS/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)", "smiles": "O=C(N)NC(=S)N"}, {"compound_id": 3211606, "pref_name": "(E)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-ONE OXIME", "inchikey": "OVFDEGGJFJECAT-DHZHZOJOSA-N", "inchi": "InChI=1/C10H17NO/c1-9(2)7-4-5-10(9,3)8(6-7)11-12/h7,12H,4-6H2,1-3H3", "smiles": "CC1(C)C2CCC1(C)C(=NO)C2"}, {"compound_id": 3455251, "pref_name": "4-(2-CHLOROBENZOYL)-3-MESITYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "WMIRXJCPEJBYIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23ClO3/c1-14-12-15(2)19(16(3)13-14)20-21(22(26)17-8-4-5-9-18(17)25)24(28-23(20)27)10-6-7-11-24/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3", "smiles": "Cc1cc(C)c(C2=C(C(=O)c3ccccc3Cl)C4(CCCC4)OC2=O)c(C)c1"}, {"compound_id": 3227995, "pref_name": "[[2-[P-(OXIRANYLMETHOXY)BENZYL]PHENOXY]METHYL]OXIRANE", "inchikey": "KWBKELCPJJUMNV-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20O4/c1-2-4-19(23-13-18-12-22-18)15(3-1)9-14-5-7-16(8-6-14)20-10-17-11-21-17/h1-8,17-18H,9-13H2", "smiles": "O(C1=CC=C(C=C1)CC=2C=CC=CC2OCC3OC3)CC4OC4"}, {"compound_id": 3236446, "pref_name": "4-AMINO-3,5-XYLYL METHYLCARBAMATE", "inchikey": "WUCVFDPUWPSAKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-6-4-8(14-10(13)12-3)5-7(2)9(6)11/h4-5H,11H2,1-3H3,(H,12,13)", "smiles": "CNC(=O)OC1=CC(C)=C(N)C(C)=C1;CNC(=O)Oc1cc(C)c(N)c(C)c1"}, {"compound_id": 3220670, "pref_name": "1,3-BENZENEDIMETHANOL", "inchikey": "YWMLORGQOFONNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2", "smiles": "OCc1cc(CO)ccc1"}, {"compound_id": 3456063, "pref_name": "(E)-2-(5-(CHLOROMETHYL)-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "YEDLOWVKBLSTMF-WUXMJOGZSA-N", "inchi": "InChI=1S/C8H9ClN4O3/c1-15-12-6(4-10)8(14)11-7-2-5(3-9)16-13-7/h5H,2-3H2,1H3,(H,11,13,14)/b12-6+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(CCl)C1"}, {"compound_id": 3242988, "pref_name": "1-METHYL 2-SULPHOOCTANOATE", "inchikey": "WKYWCZMWVIFSDE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O5S/c1-3-4-5-6-7-8(9(10)14-2)15(11,12)13/h8H,3-7H2,1-2H3,(H,11,12,13)", "smiles": "O=C(OC)C(CCCCCC)S(=O)(=O)O"}, {"compound_id": 3221285, "pref_name": "2-[2-AMINO-4-(TRIFLUOROMETHYL)PHENYL]-3-(2,4-DICHLOROPHENYL)ACRYLIC ACID", "inchikey": "HLPCUGIVUZTSQH-XGICHPGQSA-N", "inchi": "InChI=1/C16H10Cl2F3NO2/c17-10-3-1-8(13(18)7-10)5-12(15(23)24)11-4-2-9(6-14(11)22)16(19,20)21/h1-7H,22H2,(H,23,24)", "smiles": "O=C(O)C(=CC1=CC=C(Cl)C=C1Cl)C2=CC=C(C=C2N)C(F)(F)F"}, {"compound_id": 3202745, "pref_name": "RMI 10233", "inchikey": "KQKCWHPANDHXPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40N2O2/c34-30(9-7-19-32-15-3-1-4-16-32)24-11-13-28-26(21-24)23-27-22-25(12-14-29(27)28)31(35)10-8-20-33-17-5-2-6-18-33/h11-14,21-22H,1-10,15-20,23H2", "smiles": "[Cl-].[Cl-].O=C(CCCN1CCCCC1)c1cc2c(cc1)c1c(C2)cc(cc1)C(=O)CCCN1CCCCC1.[H+].[H+]"}, {"compound_id": 3260753, "pref_name": "HEPTADECANE-1,2-DIOL", "inchikey": "FDEPHESLFILWER-UHFFFAOYSA-N", "inchi": "InChI=1/C17H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17-19H,2-16H2,1H3", "smiles": "OCC(O)CCCCCCCCCCCCCCC"}, {"compound_id": 3209286, "pref_name": "TITANIUM TETRAKIS(2-ETHYLHEXANOLATE)", "inchikey": "ONLUUCDJARZASW-UHFFFAOYSA-N", "inchi": "InChI=1/4C8H17O.2Ti/c4*1-3-5-6-8(4-2)7-9;;/h4*8H,3-7H2,1-2H3;;/q4*-1;2*+2", "smiles": "[Ti+2].[Ti+2].[O-]CC(CC)CCCC.[O-]CC(CC)CCCC.[O-]CC(CC)CCCC.[O-]CC(CC)CCCC"}, {"compound_id": 3207280, "pref_name": "GEDOCARNIL", "inchikey": "SLYDYLLJUXFULK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3", "smiles": "COCc1c(ncc2[nH]c3cccc(Oc4ccc(Cl)cc4)c3c12)C(=O)OC(C)C"}, {"compound_id": 2125785, "pref_name": "AMPRELOXETINE", "inchikey": "TZIALEBTHQWNAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3NO/c19-14-9-16(20)18(17(21)10-14)23-11-13-3-1-2-4-15(13)12-5-7-22-8-6-12/h1-4,9-10,12,22H,5-8,11H2", "smiles": "Fc1cc(F)c(OCc2ccccc2C2CCNCC2)c(F)c1"}, {"compound_id": 3456042, "pref_name": "2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N-(2,2,2-TRIFLUOROETHYL)NICOTINAMIDE", "inchikey": "NEHRJUFBMHAZEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F3N6O6S/c1-29-9-6-10(30-2)22-13(21-9)23-14(26)24-31(27,28)12-8(4-3-5-19-12)11(25)20-7-15(16,17)18/h3-6H,7H2,1-2H3,(H,20,25)(H2,21,22,23,24,26)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)NCC(F)(F)F)n1"}, {"compound_id": 2318935, "pref_name": "APLAVIROC HYDROCHLORIDE", "inchikey": "QNNBMSGFNQRUEH-PQQSRXGVSA-N", "inchi": "InChI=1S/C33H43N3O6.ClH/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40;/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40);1H/t28-,29-;/m1./s1", "smiles": "CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl"}, {"compound_id": 3437682, "pref_name": "6-{[4-(BENZYLIDENEAMINO)-5-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO]METHYL}-N2-(4-METHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "IQLTYCGBUJFUAH-LQKURTRISA-N", "inchi": "InChI=1S/C26H23N9OS/c1-36-21-14-12-20(13-15-21)29-25-31-22(30-24(27)32-25)17-37-26-34-33-23(19-10-6-3-7-11-19)35(26)28-16-18-8-4-2-5-9-18/h2-16H,17H2,1H3,(H3,27,29,30,31,32)/b28-16+", "smiles": "COc1ccc(Nc2nc(N)nc(CSc3nnc(c4ccccc4)n3\\N=C\\c5ccccc5)n2)cc1"}, {"compound_id": 3239557, "pref_name": "DIHYDRO-ALPHA,ALPHA,ALPHA',ALPHA'-TETRAMETHYL-2-OXO-2H,4H-PYRIMIDINE-1,3-DIPROPIONIC ACID", "inchikey": "XXISCGZTUNMEFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N2O5/c1-13(2,10(17)18)8-15-6-5-7-16(12(15)21)9-14(3,4)11(19)20/h5-9H2,1-4H3,(H,17,18)(H,19,20)", "smiles": "CC(C)(CN1CCCN(CC(C)(C)C(=O)O)C1=O)C(=O)O"}, {"compound_id": 3252410, "pref_name": "5-((4-HYDROXY-5-NITROBENZOYL)AMINO)-2-NITROBENZOIC ACID", "inchikey": "KARHQWSVPLKNBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9N3O8/c18-12-4-1-7(5-11(12)17(24)25)13(19)15-8-2-3-10(16(22)23)9(6-8)14(20)21/h1-6,18H,(H,15,19)(H,20,21)", "smiles": "OC(=O)c1c(ccc(NC(=O)c2ccc(O)c(c2)[N+](=O)[O-])c1)[N+](=O)[O-]"}, {"compound_id": 3210140, "pref_name": "BILISCOPIN", "inchikey": "JXMIBUGMYLQZGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)", "smiles": "OC(=O)c1c(I)cc(I)c(NC(=O)COCCOCCOCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I"}, {"compound_id": 3201831, "pref_name": "2,4',6-TRIBROMOBIPHENYL", "inchikey": "BCWVIZFLJCJGPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3/c13-9-6-4-8(5-7-9)12-10(14)2-1-3-11(12)15/h1-7H", "smiles": "BrC1=CC=C(C=C1)C1=C(Br)C=CC=C1Br;Brc1ccc(cc1)c2c(Br)cccc2Br"}, {"compound_id": 3201688, "pref_name": "3,5-DIMETHYLCYCLOHEXANEMETHANOL", "inchikey": "GEVHTUNKMMCORO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O/c1-7-3-8(2)5-9(4-7)6-10/h7-10H,3-6H2,1-2H3", "smiles": "OCC1CC(C)CC(C)C1"}, {"compound_id": 2125318, "pref_name": "SULFACYTINE", "inchikey": "SIBQAECNSSQUOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)", "smiles": "CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O"}, {"compound_id": 3233710, "pref_name": "1-(1-ETHOXYETHOXY)PENTANE", "inchikey": "QMLYOIJQQWWNKE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O2/c1-4-6-7-8-11-9(3)10-5-2/h9H,4-8H2,1-3H3", "smiles": "O(CC)C(OCCCCC)C"}, {"compound_id": 3227422, "pref_name": "BENZOYL BROMIDE", "inchikey": "AQIHMSVIAGNIDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrO/c8-7(9)6-4-2-1-3-5-6/h1-5H", "smiles": "c1ccc(cc1)C(=O)Br"}, {"compound_id": 3255769, "pref_name": "AMMONIUM BIS[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-ICOSAFLUORO-11-(TRIFLUOROMETHYL)DODECYL] PHOSPHATE", "inchikey": "XHKCGZYCGBPERC-UHFFFAOYSA-N", "inchi": "InChI=1/C26H9F46O4P.H3N/c27-5(28,9(33,34)13(41,42)17(49,50)21(57,58)19(53,54)15(45,46)11(37,38)7(31,23(61,62)63)24(64,65)66)1-3-75-77(73,74)76-4-2-6(29,30)10(35,36)14(43,44)18(51,52)22(59,60)20(55,56)16(47,48)12(39,40)8(32,25(67,68)69)26(70,71)72;/h1-4H2,(H,73,74);1H3", "smiles": "[NH4+].[O-]P(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3456905, "pref_name": "(E)-(1-METHYL-1H-IMIDAZOL-2-YL)(2-(O-TOLYLOXYMETHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "YYJCCYFPZPZIIX-ZBJSNUHESA-N", "inchi": "InChI=1S/C20H21N3O2/c1-15-8-4-7-11-18(15)25-14-16-9-5-6-10-17(16)19(22-24-3)20-21-12-13-23(20)2/h4-13H,14H2,1-3H3/b22-19+", "smiles": "CO\\N=C(/c1ccccc1COc2ccccc2C)\\c3nccn3C"}, {"compound_id": 3429996, "pref_name": "1-(4-ETHYL-THIAZOL-2-YL)-3-PHENETHYL-THIOUREA ", "inchikey": "SMLAKAQKPKAWNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3S2/c1-2-12-10-19-14(16-12)17-13(18)15-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,15,16,17,18)", "smiles": "CCc1csc(NC(=S)NCCc2ccccc2)n1"}, {"compound_id": 3446757, "pref_name": "(2S,2'S,5S,5'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-(2-HYDROXYPHENYL)-5-METHYLTHIAZOLIDIN-4-ONE)", "inchikey": "GZBJBBMWADKETE-OEZRKNEGSA-N", "inchi": "InChI=1S/C34H32N2O4S2/c1-21-31(39)35(33(41-21)27-7-3-5-9-29(27)37)25-17-13-23(14-18-25)11-12-24-15-19-26(20-16-24)36-32(40)22(2)42-34(36)28-8-4-6-10-30(28)38/h3-10,13-22,33-34,37-38H,11-12H2,1-2H3/t21-,22-,33-,34-/m0/s1", "smiles": "C[C@@H]1S[C@H](N(C1=O)c2ccc(CCc3ccc(cc3)N4[C@@H](S[C@@H](C)C4=O)c5ccccc5O)cc2)c6ccccc6O"}, {"compound_id": 3440820, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "HXQOYXJYXLVUFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClFN3O2S/c1-12-10-18(13-6-7-16-17(11-13)29-9-8-28-16)30-20(12)22-25-21(26-27(22)2)19-14(23)4-3-5-15(19)24/h3-7,10-11H,8-9H2,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc5OCCOc5c4"}, {"compound_id": 3261546, "pref_name": "TRISODIUM 3-[(2-CHLORO-4-NITROPHENYL)AZO]-5-[[2,4-DIHYDROXY-5-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "BRWNZTIAGONBGF-UHFFFAOYSA-K", "inchi": "InChI=1/C34H22ClN9O16S3.3Na/c35-22-11-19(43(48)49)5-7-23(22)38-42-33-31(63(58,59)60)10-16-9-21(61(52,53)54)13-27(32(16)34(33)47)41-40-26-14-25(28(45)15-29(26)46)39-37-18-3-1-17(2-4-18)36-24-8-6-20(44(50)51)12-30(24)62(55,56)57;;;/h1-15,36,45-47H,(H,52,53,54)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C3C(N=NC4=CC(N=NC5=CC=C(C=C5)NC6=CC=C(C=C6S(=O)(=O)[O-])[N+](=O)[O-])=C(O)C=C4O)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C(Cl)=C1"}, {"compound_id": 3194388, "pref_name": "STIGMASTEROL", "inchikey": "HCXVJBMSMIARIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3", "smiles": "CCC(C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C"}, {"compound_id": 3220176, "pref_name": "4-CHLOROMANDELIC ACID", "inchikey": "BWSFWXSSALIZAU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)", "smiles": "O=C(O)C(O)C1=CC=C(Cl)C=C1"}, {"compound_id": 3431153, "pref_name": "(S)-3-AMINO-1-(4-CHLOROPHENYL)-4-(1H-IMIDAZOL-4-YL)BUTAN-2-ONE DIHYDROCHLORIDE", "inchikey": "PUJUKPUUKDRJKY-LTCKWSDVSA-N", "inchi": "InChI=1S/C13H14ClN3O.2ClH/c14-10-3-1-9(2-4-10)5-13(18)12(15)6-11-7-16-8-17-11;;/h1-4,7-8,12H,5-6,15H2,(H,16,17);2*1H/t12-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc2ccc(Cl)cc2"}, {"compound_id": 3236656, "pref_name": "4-CHLORO-3-METHYLBUTYRONITRILE", "inchikey": "XRNJHVNFTYNNAO-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8ClN/c1-5(4-6)2-3-7/h5H,2,4H2,1H3", "smiles": "N#CCC(C)CCl"}, {"compound_id": 3229931, "pref_name": "6-METHYL-4-(4-METHYL-3-PENTENYL)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "LDZKQVMZNGHEAT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-11(2)5-4-6-13-7-8-14(10-15)12(3)9-13/h5,7,10,12,14H,4,6,8-9H2,1-3H3", "smiles": "O=CC1CC=C(CCC=C(C)C)CC1C"}, {"compound_id": 3429850, "pref_name": "(3-CHLOROPHENYL)(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "VLJJABHBGDXSRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O/c18-14-4-1-3-13(11-14)17(22)21-9-7-20(8-10-21)16-6-2-5-15(19)12-16/h1-6,11-12H,7-10H2", "smiles": "Clc1cccc(c1)N2CCN(CC2)C(=O)c3cccc(Cl)c3"}, {"compound_id": 3434527, "pref_name": "(E/Z)-2-(CYCLOHEXYLCARBAMOYL)-5-CHLORO-N'-((3-METHYLTHIOPHEN-2-YL)METHYLENE)BENZOHYDRAZIDE", "inchikey": "NBRCKRQTRLONFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O2S/c1-13-9-10-27-18(13)12-22-24-20(26)17-11-14(21)7-8-16(17)19(25)23-15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,23,25)(H,24,26)", "smiles": "Cc1ccsc1\\C=N\\NC(=O)c2cc(Cl)ccc2C(=O)NC3CCCCC3"}, {"compound_id": 3223278, "pref_name": "BETA-METHYLENEPHENETHYL ALCOHOL", "inchikey": "BSZGXCFUKRLAAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,10H,1,7H2", "smiles": "OCC(=C)c1ccccc1"}, {"compound_id": 3230424, "pref_name": "7H-BENZIMIDAZO[2,1-A]BEN Z[DE]ISOQUINOLIN-7-ONE, 9(OR", "inchikey": "PIDZDMWZNNWUGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12N2O2/c1-23-15-10-4-9-14-17(15)21-18(20-14)12-7-2-5-11-6-3-8-13(16(11)12)19(21)22/h2-10H,1H3", "smiles": "COC1=C2N3C(=NC2=CC=C1)C1=C2C(C=CC=C2C3=O)=CC=C1"}, {"compound_id": 3443167, "pref_name": "3-HYDROXY-4-(3,4,5-TRIMETHOXYBENZYLIDENEAMINO)NAPHTHALENE-1-SULFONIC ACID", "inchikey": "NEJMTSZKDRDMPY-SRZZPIQSSA-N", "inchi": "InChI=1S/C20H19NO7S/c1-26-16-8-12(9-17(27-2)20(16)28-3)11-21-19-14-7-5-4-6-13(14)18(10-15(19)22)29(23,24)25/h4-11,22H,1-3H3,(H,23,24,25)/b21-11+", "smiles": "COc1cc(\\C=N\\c2c(O)cc(c3ccccc23)S(=O)(=O)O)cc(OC)c1OC"}, {"compound_id": 2123099, "pref_name": "ATROPINE SULFATE", "inchikey": "VJFQPODMEGSXHC-RIMUKSHESA-N", "inchi": "InChI=1S/C17H23NO3.H2O4S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t13-,14+,15+,16?;", "smiles": "CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O"}, {"compound_id": 3237494, "pref_name": "(Z)-N-(AMINOIMINOMETHYL)-9-OCTADECENAMIDE", "inchikey": "LQOKVZCMNWWTOK-KTKRTIGZSA-N", "inchi": "InChI=1/C19H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)22-19(20)21/h9-10H,2-8,11-17H2,1H3,(H4,20,21,22,23)", "smiles": "O=C(NC(=N)N)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3452444, "pref_name": "4-(4-(4-(1H-BENZO[D]IMIDAZOL-2-YL)PHENYL)PIPERAZIN-1-YL)BENZIMIDAMIDE", "inchikey": "NAPYBSALMGTHHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N6/c25-23(26)17-5-9-19(10-6-17)29-13-15-30(16-14-29)20-11-7-18(8-12-20)24-27-21-3-1-2-4-22(21)28-24/h1-12H,13-16H2,(H3,25,26)(H,27,28)", "smiles": "NC(=N)c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3197800, "pref_name": "OLRADIPINE", "inchikey": "FJOVMPVGUBUBRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28Cl2N2O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24/h5-7,18-19H,4,8-12,25H2,1-3H3", "smiles": "CCOC(=O)C1=C(COCCOCCN)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C"}, {"compound_id": 3248193, "pref_name": "4-AMINOSTILBENE", "inchikey": "VFPLSXYJYAKZCT-VOTSOKGWSA-N", "inchi": "InChI=1S/C14H13N/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H,15H2/b7-6+", "smiles": "Nc1ccc(cc1)C=Cc2ccccc2"}, {"compound_id": 3432330, "pref_name": "PENEM-2", "inchikey": "IKNPDLCLBOGEQM-TWLAMCEISA-N", "inchi": "InChI=1S/C13H11N3O3S2/c17-11-9(12-16(11)10(5-21-12)13(18)19)4-7-3-8-1-2-20-6-15(8)14-7/h3-5,12H,1-2,6H2,(H,18,19)/b9-4-/t12-/m1/s1", "smiles": "OC(=O)C1=CS[C@H]2N1C(=O)/C/2=C/c3cc4CCSCn4n3"}, {"compound_id": 3259223, "pref_name": "4-(TRIFLUOROMETHYL)BENZOYL FLUORIDE", "inchikey": "RULVRLLGHXQORW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F4O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H", "smiles": "O=C(F)C1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3449574, "pref_name": "N,N'-(3,3'-(BUTANE-1,4-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "JWLMUDYXIPCLRR-GPAWKIAZSA-N", "inchi": "InChI=1S/C22H26Cl2N10O4/c23-19-5-3-17(13-25-19)15-31-11-9-29(21(31)27-33(35)36)7-1-2-8-30-10-12-32(22(30)28-34(37)38)16-18-4-6-20(24)26-14-18/h3-6,13-14H,1-2,7-12,15-16H2/b27-21+,28-22+", "smiles": "[O-][N+](=O)\\N=C\\1/N(CCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3433401, "pref_name": "4-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]BUTYRIC ACID 1-METHYLPROPYL ESTER", "inchikey": "JYXBXNIHKKHMOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32ClN5O4/c1-5-16(3)31-20(28)8-7-11-25-14-18(27(29)30)21(24(4)15-25)26(6-2)13-17-9-10-19(22)23-12-17/h9-10,12,16H,5-8,11,13-15H2,1-4H3", "smiles": "CCC(C)OC(=O)CCCN1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2"}, {"compound_id": 3224634, "pref_name": "2,2'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[N-(4-METHOXYPHENYL)-3-OXOBUTYRAMIDE]", "inchikey": "HPYOHJMBDBVTMT-UHFFFAOYSA-N", "inchi": "InChI=1/C34H30Cl2N6O6/c1-19(43)31(33(45)37-23-7-11-25(47-3)12-8-23)41-39-29-15-5-21(17-27(29)35)22-6-16-30(28(36)18-22)40-42-32(20(2)44)34(46)38-24-9-13-26(48-4)14-10-24/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)", "smiles": "O=C(NC1=CC=C(OC)C=C1)C(N=NC=2C=CC(=CC2Cl)C3=CC=C(N=NC(C(=O)NC4=CC=C(OC)C=C4)C(=O)C)C(Cl)=C3)C(=O)C"}, {"compound_id": 3450419, "pref_name": "2-((2,4-DICHLOROPHENOXY)METHYL)-3-METHYL-3H-QUINAZOLIN-4-ONE", "inchikey": "MDRSSRUTEUNBIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2O2/c1-20-15(9-22-14-7-6-10(17)8-12(14)18)19-13-5-3-2-4-11(13)16(20)21/h2-8H,9H2,1H3", "smiles": "CN1C(=Nc2ccccc2C1=O)COc3ccc(Cl)cc3Cl"}, {"compound_id": 3212668, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(4-NITROPHENOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "QSUILVWOWLUOEU-SDQGTYQYSA-N", "inchi": "InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1", "smiles": "c1cc(ccc1N(=O)=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3428651, "pref_name": "2-(1-(2-(((1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-HYDROXY-5A,5B,8,8,11A-PENTAMETHYL-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)-2-OXOETHYL)CYCLOPENTYL)ACETIC ACID ", "inchikey": "XSAMABQUHSJOFO-UPRPEAFSSA-N", "inchi": "InChI=1S/C39H62O5/c1-25(2)26-12-19-39(24-44-32(43)23-38(22-31(41)42)15-8-9-16-38)21-20-36(6)27(33(26)39)10-11-29-35(5)17-14-30(40)34(3,4)28(35)13-18-37(29,36)7/h26-30,33,40H,1,8-24H2,2-7H3,(H,41,42)/t26-,27+,28-,29+,30-,33+,35-,36+,37+,39+/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(COC(=O)CC3(CC(=O)O)CCCC3)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]12"}, {"compound_id": 3458733, "pref_name": "1,4-BIS-(3-CHLOROPHENYL)PIPERAZINE-2,5-DIONE", "inchikey": "GYLIDVNJBCMQSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2O2/c17-11-3-1-5-13(7-11)19-9-16(22)20(10-15(19)21)14-6-2-4-12(18)8-14/h1-8H,9-10H2", "smiles": "Clc1cccc(c1)N2CC(=O)N(CC2=O)c3cccc(Cl)c3"}, {"compound_id": 3435331, "pref_name": "(2-FLUOROPHENYL)(3-NITROBENZYLIDENE)AMINE", "inchikey": "IEVXEDLEQKWXFQ-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H9FN2O2/c14-12-6-1-2-7-13(12)15-9-10-4-3-5-11(8-10)16(17)18/h1-9H/b15-9+", "smiles": "[O-][N+](=O)c1cccc(\\C=N\\c2ccccc2F)c1"}, {"compound_id": 3216538, "pref_name": "7-TERT-BUTYLOXEPAN-2-ONE", "inchikey": "GFKHGDDHRNDUDP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-10(2,3)8-6-4-5-7-9(11)12-8/h8H,4-7H2,1-3H3", "smiles": "O=C1OC(CCCC1)C(C)(C)C"}, {"compound_id": 3195996, "pref_name": "1-(1,3,4-TRIHYDROXY-2-BUTOXY)METHYL-2-NITROIMIDAZOLE", "inchikey": "FIITXXIVUIXYMI-NKWVEPMBSA-N", "inchi": "InChI=1S/C8H13N3O6/c12-3-6(14)7(4-13)17-5-10-2-1-9-8(10)11(15)16/h1-2,6-7,12-14H,3-5H2/t6-,7+/m0/s1", "smiles": "OC[C@H](O)[C@@H](CO)OCn1ccnc1[N+]([O-])=O"}, {"compound_id": 3238550, "pref_name": "4-(2,4,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE", "inchikey": "FETSKTIMHFKZNF-AATRIKPKSA-N", "inchi": "InChI=1S/C13H20O/c1-9-7-10(2)13(11(3)8-9)6-5-12(4)14/h5-7,10-11,13H,8H2,1-4H3/b6-5+", "smiles": "CC1CC(=CC(C)C1C=CC(C)=O)C"}, {"compound_id": 3456182, "pref_name": "N-(2-METHYLPYRIDIN-4-YL)-1-PHENYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "CFGXRYRALDWWCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13F3N4O/c1-11-9-12(7-8-21-11)22-16(25)14-10-24(13-5-3-2-4-6-13)23-15(14)17(18,19)20/h2-10H,1H3,(H,21,22,25)", "smiles": "Cc1cc(NC(=O)c2cn(nc2C(F)(F)F)c3ccccc3)ccn1"}, {"compound_id": 3234729, "pref_name": "41-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTYL TETRADECANOATE", "inchikey": "MPYZUYQAWZAAAH-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCC"}, {"compound_id": 3207300, "pref_name": "3-FLUOROBENZOIC HYDRAZIDE", "inchikey": "UUISEXNUHLZEDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7FN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)", "smiles": "NNC(=O)c1cccc(F)c1"}, {"compound_id": 3234763, "pref_name": "1,4-DIETHYLOCTYL ACETATE", "inchikey": "KZSOZUVVYMQOGE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-5-8-9-13(6-2)10-11-14(7-3)16-12(4)15/h13-14H,5-11H2,1-4H3", "smiles": "O=C(OC(CC)CCC(CC)CCCC)C"}, {"compound_id": 3449556, "pref_name": "2,2-DICHLORO-1-ETHYL-3-METHYL-N-PHENETHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "AEAFOQVQRIAXME-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19Cl2NO/c1-3-14(11(2)15(14,16)17)13(19)18-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,18,19)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2ccccc2"}, {"compound_id": 3229832, "pref_name": "3-HYDROXY-L-PROLINE", "inchikey": "BJBUEDPLEOHJGE-IMJSIDKUSA-N", "inchi": "InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1", "smiles": "O=C(O)C1NCCC1O"}, {"compound_id": 3199718, "pref_name": "2,4-DIMETHOXYBENZYL ALCOHOL", "inchikey": "RNKOUSCCPHSCFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5,10H,6H2,1-2H3", "smiles": "COc1cc(OC)c(CO)cc1"}, {"compound_id": 3246571, "pref_name": "TRIFLUOMEPRAZINE", "inchikey": "ILBBYVOOXMPNTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21F3N2S/c1-13(11-23(2)3)12-24-15-6-4-5-7-17(15)25-18-9-8-14(10-16(18)24)19(20,21)22/h4-10,13H,11-12H2,1-3H3", "smiles": "CC(CN(C)C)CN1C2=C(SC3=C1C=C(C=C3)C(F)(F)F)C=CC=C2"}, {"compound_id": 3431597, "pref_name": "4-(4-((HYDROXYIMINO)(NAPHTHALEN-2-YL)METHYL)PYRIMIDIN-2-YLAMINO)BENZONITRILE ", "inchikey": "PSNWOIVSLSELIV-MEFGMAGPSA-N", "inchi": "InChI=1S/C22H15N5O/c23-14-15-5-9-19(10-6-15)25-22-24-12-11-20(26-22)21(27-28)18-8-7-16-3-1-2-4-17(16)13-18/h1-13,28H,(H,24,25,26)/b27-21-", "smiles": "O\\N=C(\\c1ccc2ccccc2c1)/c3ccnc(Nc4ccc(cc4)C#N)n3"}, {"compound_id": 3226876, "pref_name": "DOTEFONIUM BROMIDE", "inchikey": "JTZHVSMDSHENLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N2O2S/c1-21(12-15-22(2)13-6-7-14-22)19(23)20(24,18-11-8-16-25-18)17-9-4-3-5-10-17/h3-5,8-11,16,24H,6-7,12-15H2,1-2H3/q+1", "smiles": "[Br-].CN(CC[N+]1(C)CCCC1)C(=O)C(O)(c2sccc2)c3ccccc3"}, {"compound_id": 3216337, "pref_name": "1,2,3,4-TETRAHYDRO-2-NAPHTHOIC ACID", "inchikey": "NTAGXJQHJQUOOA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7H2,(H,12,13)", "smiles": "O=C(O)C1CC=2C=CC=CC2CC1"}, {"compound_id": 3441574, "pref_name": "(E/Z)-13-(HEPTYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "IXXXABVLZGNTAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H41NO3/c1-2-3-4-11-14-20-26-23-21-16-12-9-7-5-6-8-10-13-18-22(24)25-19-15-17-21/h2-20H2,1H3", "smiles": "CCCCCCCO\\N=C/1\\CCCCCCCCCCC(=O)OCCC1"}, {"compound_id": 3193877, "pref_name": "1-METHYL-2(H)-QUINOLINONE", "inchikey": "QYEMNJMSULGQRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3", "smiles": "Cn1c(=O)ccc2ccccc21"}, {"compound_id": 3194621, "pref_name": "1,3,4,6,7,8-HEXAHYDRO-2H-PYRIMIDO(1,2-A)PYRIMIDINE", "inchikey": "FVKFHMNJTHKMRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)", "smiles": "C1CNC2=NCCCN2C1"}, {"compound_id": 3430015, "pref_name": "1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(2,6-DIFLUORO-3-METHOXYMETHYL-PHENYL)-ETHYL]-THIOUREA ", "inchikey": "NPVRMVYEJWRPDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16BrF2N3OS/c1-23-9-10-2-4-13(18)12(15(10)19)6-7-20-16(24)22-14-5-3-11(17)8-21-14/h2-5,8H,6-7,9H2,1H3,(H2,20,21,22,24)", "smiles": "COCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F"}, {"compound_id": 3442907, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-METHOXY-4,1-PHENYLENE)BIS(2-(5-METHYL-1,3,4-THIADIAZOL-2-YLAMINO)ACETATE)", "inchikey": "PMUXIRFTDRXYGW-NXZHAISVSA-N", "inchi": "InChI=1S/C31H30N6O8S2/c1-18-34-36-30(46-18)32-16-28(40)44-24-11-7-20(13-26(24)42-3)5-9-22(38)15-23(39)10-6-21-8-12-25(27(14-21)43-4)45-29(41)17-33-31-37-35-19(2)47-31/h5-14H,15-17H2,1-4H3,(H,32,36)(H,33,37)/b9-5+,10-6+", "smiles": "COc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CNc3nnc(C)s3)c(OC)c2)ccc1OC(=O)CNc4nnc(C)s4"}, {"compound_id": 3228656, "pref_name": "1-BROMO-4-BUTYLBENZENE", "inchikey": "BRGVKVZXDWGJBX-UHFFFAOYSA-N", "smiles": "BrC1=CC=C(C=C1)CCCC"}, {"compound_id": 3211681, "pref_name": "BENZENE, 1-METHYL-4-(METHYLTHIO)-", "inchikey": "VHILIAIEEYLJNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10S/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3", "smiles": "CSc1ccc(C)cc1"}, {"compound_id": 3237372, "pref_name": "AZONAPHTHALENE", "inchikey": "ICIDZHMCYAIUIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14N2/c1-3-11-17-15(7-1)9-5-13-19(17)21-22-20-14-6-10-16-8-2-4-12-18(16)20/h1-14H", "smiles": "N(=NC1=CC=CC=2C=CC=CC12)C3=CC=CC=4C=CC=CC34"}, {"compound_id": 3234046, "pref_name": "NONACHLOR-CIS", "inchikey": "OCHOKXCPKDPNQU-KCCZGPNFSA-N", "inchi": "InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5+,8+,9-", "smiles": "[H][C@]12[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl"}, {"compound_id": 3249985, "pref_name": "[2-[[HYDROXY[4-NITRO-2-(PALMITOYLAMINO)PHENOXY]PHOSPHINYL]OXY]ETHYL]TRIMETHYLAMMONIUM HYDROXIDE", "inchikey": "CDTKXKMMWVIQDN-UHFFFAOYSA-N", "inchi": "InChI=1/C27H48N3O7P.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(31)28-25-23-24(29(32)33)19-20-26(25)37-38(34,35)36-22-21-30(2,3)4;/h19-20,23H,5-18,21-22H2,1-4H3,(H-,28,31,34,35);1H2", "smiles": "[OH-].O=C(NC1=CC(=CC=C1OP(=O)(O)OCC[N+](C)(C)C)[N+](=O)[O-])CCCCCCCCCCCCCCC"}, {"compound_id": 3256885, "pref_name": "6-METHOXY-A-METHYLNAPHTHALEN-1-ACETALDEHYDE", "inchikey": "PCFIDGCMVMTREH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O2/c1-10(9-15)13-5-3-4-11-8-12(16-2)6-7-14(11)13/h3-10H,1-2H3", "smiles": "O=CC(C1=CC=CC2=CC(OC)=CC=C21)C"}, {"compound_id": 3431017, "pref_name": "PRIMIN", "inchikey": "WLWIMKWZMGJRBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3", "smiles": "CCCCCC1=CC(=O)C=C(OC)C1=O"}, {"compound_id": 3429701, "pref_name": "(E)-1-(2-HYDROXYPHENYL)-3-(4-NITROPHENYL)PROP-2-EN-1-ONE ", "inchikey": "IKXNPABBUOFKCC-JXMROGBWSA-N", "inchi": "InChI=1S/C15H11NO4/c17-14-4-2-1-3-13(14)15(18)10-7-11-5-8-12(9-6-11)16(19)20/h1-10,17H/b10-7+", "smiles": "Oc1ccccc1C(=O)\\C=C\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3210542, "pref_name": "WOGONIN", "inchikey": "XLTFNNCXVBYBSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3", "smiles": "COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O"}, {"compound_id": 3195662, "pref_name": "TP_8051", "inchikey": "DURHTQOGKMMFOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Br2NO2/c10-6-2-1-3(7(6)11)5-4(2)8(13)12-9(5)14/h2-7H,1H2,(H,12,13,14)", "smiles": "BrC1C(Br)C2CC1C1C2C(=O)NC1=O"}, {"compound_id": 3432978, "pref_name": "BIS(2-METHOXYETHYL)(3-(BENZYLAMINO)-2-CYANO-1-(METHYLTHIO)-3-OXOPROP-1-ENYLAMINO)(PHENYL)METHYLPHOSPHONATE", "inchikey": "KFBBSFYOCJOMPK-YYDJUVGSSA-N", "inchi": "InChI=1S/C25H32N3O6PS/c1-31-14-16-33-35(30,34-17-15-32-2)24(21-12-8-5-9-13-21)28-25(36-3)22(18-26)23(29)27-19-20-10-6-4-7-11-20/h4-13,24,28H,14-17,19H2,1-3H3,(H,27,29)/b25-22+", "smiles": "COCCOP(=O)(OCCOC)C(N\\C(=C(\\C#N)/C(=O)NCc1ccccc1)\\SC)c2ccccc2"}, {"compound_id": 3259809, "pref_name": "1,3-BIS(TRIBROMOPHENOXY)PROPAN-2-OL", "inchikey": "RCWABTBIRDAWRL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10Br6O3/c16-8-1-3-10(14(20)12(8)18)23-5-7(22)6-24-11-4-2-9(17)13(19)15(11)21/h1-4,7,22H,5-6H2", "smiles": "BrC1=CC=C(OCC(O)COC2=CC=C(Br)C(Br)=C2Br)C(Br)=C1Br"}, {"compound_id": 3255280, "pref_name": "HEXAFLUOROPROPENE OXIDE TRIMER", "inchikey": "YSIGVPOSKQLNTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F18O3/c10-1(28)2(11,5(15,16)17)29-9(26,27)4(14,7(21,22)23)30-8(24,25)3(12,13)6(18,19)20", "smiles": "FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3450879, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(MERCAPTO)METHYL)PHENYL)-1,1,1-TRIFLUOROMETHANESULFONAMIDE", "inchikey": "XZJDUHLOLBQVCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14F3N3O4S2/c1-23-10-7-11(24-2)19-13(18-10)12(25)8-5-3-4-6-9(8)20-26(21,22)14(15,16)17/h3-7,12,20,25H,1-2H3", "smiles": "COc1cc(OC)nc(n1)C(S)c2ccccc2NS(=O)(=O)C(F)(F)F"}, {"compound_id": 3195748, "pref_name": "(2-(METHACRYLOYLOXY)ETHYL)DIMETHYLAMMONIUM HYDROGEN SULPHATE", "inchikey": "FGHPASKEBZJZAV-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H14NO2/c1-7(2)8(10)11-6-5-9(3)4/h5H,1,6H2,2-4H3/q+1", "smiles": "OS(=O)(=O)[O-].CC(=C)C(=O)OCC=[N+](C)C"}, {"compound_id": 2320468, "pref_name": "DECERNOTINIB", "inchikey": "ASUGUQWIHMTFJL-QGZVFWFLSA-N", "inchi": "InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1", "smiles": "CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F"}, {"compound_id": 3208867, "pref_name": "2-FLUORO-4-NITROBENZOIC ACID", "inchikey": "MMWFMFZFCKADEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4FNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)", "smiles": "[O-]C(=O)c1ccc(cc1F)[N+]([O-])=O"}, {"compound_id": 3194740, "pref_name": "2-(3A,4,5,6,7,7A-HEXAHYDRO-1H-4,7-METHANOINDEN-8-YLOXY)ETHYL PROP-2-ENOATE", "inchikey": "VPQCXNHTQSRYAT-UHFFFAOYNA-N", "inchi": "InChI=1S/C15H20O3/c1-2-14(16)17-8-9-18-15-12-6-7-13(15)11-5-3-4-10(11)12/h2-4,10-13,15H,1,5-9H2", "smiles": "C=CC(=O)OCCOC1CC2CC1C1CC=CC21"}, {"compound_id": 2133473, "pref_name": "GW501516", "inchikey": "YDBLKRPLXZNVNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)", "smiles": "Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O"}, {"compound_id": 3199663, "pref_name": "HEXYL (2,4,5-TRICHLOROPHENOXY)ACETATE", "inchikey": "CBFJCDXICHREJI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17Cl3O3/c1-2-3-4-5-6-19-14(18)9-20-13-8-11(16)10(15)7-12(13)17/h7-8H,2-6,9H2,1H3", "smiles": "O=C(OCCCCCC)COC1=CC(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3457661, "pref_name": "N-(1,2-DIHYDRO-1,2-DIOXONAPHTHALEN-4-YL)BUTYRAMIDE", "inchikey": "KCISYEJQCXLQGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO3/c1-2-5-13(17)15-11-8-12(16)14(18)10-7-4-3-6-9(10)11/h3-4,6-8H,2,5H2,1H3,(H,15,17)", "smiles": "CCCC(=O)NC1=CC(=O)C(=O)c2ccccc12"}, {"compound_id": 3454876, "pref_name": "2,6-DIMETHYL-N-(2-METHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "QYPXTGWCPBAJQU-ISLYRVAYSA-N", "inchi": "InChI=1S/C17H17N3S/c1-12-8-7-9-13(2)15(12)18-17-19-16(20(3)21-17)14-10-5-4-6-11-14/h4-11H,1-3H3/b18-17+", "smiles": "CN1S\\C(=N\\c2c(C)cccc2C)\\N=C1c3ccccc3"}, {"compound_id": 3209653, "pref_name": "A,A-BIS(P-HYDROXYPHENYL)-O-CRESOL", "inchikey": "QCBIZOJTQQOZOV-UHFFFAOYSA-N", "inchi": "InChI=1/C19H16O3/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)22/h1-12,19-22H", "smiles": "OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)C=3C=CC=CC3O"}, {"compound_id": 3250464, "pref_name": "CHLORODIBROMOMETHANE", "inchikey": "GATVIKZLVQHOMN-UHFFFAOYSA-N", "inchi": "InChI=1S/CHBr2Cl/c2-1(3)4/h1H", "smiles": "ClC(Br)Br"}, {"compound_id": 3434940, "pref_name": "N-((2-(BUTYLCARBAMOYL)-4-CHLORO-6-METHYLPHENYL)CARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "SQJFKAKSHZJCQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21Cl2F3N6O3/c1-3-4-7-30-20(35)14-10-13(24)9-12(2)18(14)31-22(37)32-21(36)16-11-17(23(26,27)28)33-34(16)19-15(25)6-5-8-29-19/h5-6,8-11H,3-4,7H2,1-2H3,(H,30,35)(H2,31,32,36,37)", "smiles": "CCCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)NC(=O)c2cc(nn2c3ncccc3Cl)C(F)(F)F"}, {"compound_id": 3452013, "pref_name": "(S)-4-(5-(3,4-DIMETHOXYPHENYL)-3-(3-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "MBVZEAYMIZGRKR-NRFANRHFSA-N", "inchi": "InChI=1S/C23H23N3O5S/c1-30-22-11-6-16(13-23(22)31-2)21-14-20(15-4-3-5-18(27)12-15)25-26(21)17-7-9-19(10-8-17)32(24,28)29/h3-13,21,27H,14H2,1-2H3,(H2,24,28,29)/t21-/m0/s1", "smiles": "COc1ccc(cc1OC)[C@@H]2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4cccc(O)c4"}, {"compound_id": 3209691, "pref_name": "FLUORENE, 9-BROMO-", "inchikey": "AHCDKANCCBEQJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Br/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H", "smiles": "BrC1c2c(cccc2)c2c1cccc2"}, {"compound_id": 3262164, "pref_name": "(S)-SIBUTRAMINE", "inchikey": "UNAANXDKBXWMLN-INIZCTEOSA-N", "inchi": "InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/t16-/m0/s1", "smiles": "CC(C)C[C@@H](C1(CCC1)c1ccc(cc1)Cl)N(C)C"}, {"compound_id": 2321751, "pref_name": "ASP-4058", "inchikey": "NJNXCJPSMWKXHO-VIFPVBQESA-N", "inchi": "InChI=1S/C19H12F6N4O2/c1-9(18(20,21)22)30-15-5-3-11(6-12(15)19(23,24)25)17-28-16(29-31-17)10-2-4-13-14(7-10)27-8-26-13/h2-9H,1H3,(H,26,27)/t9-/m0/s1", "smiles": "C[C@H](Oc1ccc(-c2nc(-c3ccc4[nH]cnc4c3)no2)cc1C(F)(F)F)C(F)(F)F"}, {"compound_id": 3460459, "pref_name": "5-(2-(4-(3-METHOXYPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "DIYOCPLUZDCNKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4O3/c1-26-16-4-2-3-15(13-16)24-9-7-23(8-10-24)11-12-27-17-5-6-18-19(14-17)22-20(25)21-18/h2-6,13-14H,7-12H2,1H3,(H2,21,22,25)", "smiles": "COc1cccc(c1)N2CCN(CCOc3ccc4NC(=O)Nc4c3)CC2"}, {"compound_id": 3254168, "pref_name": "ACETYLTROPINE", "inchikey": "MDIDMOWWLBGYPG-MYJAWHEDSA-N", "inchi": "InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/t8-,9+,10+", "smiles": "CC(=O)OC1C[C@H]2CC[C@@H](C1)N2C"}, {"compound_id": 3234600, "pref_name": "N-BROMOACETAMIDE", "inchikey": "VBTQNRFWXBXZQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4BrNO/c1-2(5)4-3/h1H3,(H,4,5)", "smiles": "CC(=O)NBr"}, {"compound_id": 3230795, "pref_name": "(E)-1-(1-ETHOXYETHOXY)HEX-2-ENE", "inchikey": "UMAFJFXCURZISP-BQYQJAHWSA-N", "inchi": "InChI=1/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h7-8,10H,4-6,9H2,1-3H3", "smiles": "O(CC=CCCC)C(OCC)C"}, {"compound_id": 3226629, "pref_name": "DINOPHYSISTOXIN 2", "inchikey": "BRFKTXCAUCYQBT-KIXJXINUSA-N", "inchi": "InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+/t26-,27+,28-,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,41-,42-,43-,44-/m1/s1", "smiles": "C[C@@H]1CCCO[C@@]12CCC[C@H](O2)[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O"}, {"compound_id": 3212659, "pref_name": "PROPANEDINITRILE, [[4-[ETHYL[2-[[(PHENYLAMINO)CARBONYL]OXY]ETHYL]AMINO]-2-METHYLPHENYL]METHYLENE]-", "inchikey": "KVQZMLBWGHLHTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O2/c1-3-26(11-12-28-22(27)25-20-7-5-4-6-8-20)21-10-9-19(17(2)13-21)14-18(15-23)16-24/h4-10,13-14H,3,11-12H2,1-2H3,(H,25,27)", "smiles": "CCN(CCOC(=O)Nc1ccccc1)c1cc(C)c(C=C(C#N)C#N)cc1"}, {"compound_id": 3242826, "pref_name": "3-NITROPHENOL", "inchikey": "RTZZCYNQPHTPPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H", "smiles": "Oc1cccc(c1)[N+]([O-])=O"}, {"compound_id": 3430022, "pref_name": "1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-ETHOXY-2,3-DIFLUORO-PHENYL)-ETHYL]-THIOUREA ", "inchikey": "MJRKVMJMSUHOAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16BrF2N3OS/c1-2-23-13-5-4-12(18)15(19)11(13)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)", "smiles": "CCOc1ccc(F)c(F)c1CCNC(=S)Nc2ccc(Br)cn2"}, {"compound_id": 3212391, "pref_name": "2-ISOCYANATO-4-[(2-ISOCYANATOCYCLOHEXYL)METHYL]-1-METHYLCYCLOHEXANE", "inchikey": "LULOWFWXTISEHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24N2O2/c1-12-6-7-13(9-16(12)18-11-20)8-14-4-2-3-5-15(14)17-10-19/h12-16H,2-9H2,1H3", "smiles": "O=C=NC1CCCCC1CC2CCC(C)C(N=C=O)C2"}, {"compound_id": 3438046, "pref_name": "PHENYL 3-(5-CYANO-6-OXO-4-(3-(TRIFLUOROMETHYL)PHENYL)-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)PROPANOATE", "inchikey": "QLFVEUMGVGDWIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14F3N3O3S/c22-21(23,24)14-6-4-5-13(11-14)18-16(12-25)19(29)27-20(26-18)31-10-9-17(28)30-15-7-2-1-3-8-15/h1-8,11H,9-10H2,(H,26,27,29)", "smiles": "FC(F)(F)c1cccc(c1)C2=C(C#N)C(=O)NC(=N2)SCCC(=O)Oc3ccccc3"}, {"compound_id": 3237514, "pref_name": "C8 ALCOHOL, PREDOMINATELY LINEAR, 12 EO", "inchikey": "BBCFUDXGBTYGIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O13/c1-2-3-4-5-6-7-9-34-11-13-36-15-17-38-19-21-40-23-25-42-27-29-44-31-32-45-30-28-43-26-24-41-22-20-39-18-16-37-14-12-35-10-8-33/h33H,2-32H2,1H3", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3198363, "pref_name": "N-DESMETHYL PROMAZINE", "inchikey": "WOCOVPRTRIBGFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3", "smiles": "CNCCCN1c2ccccc2Sc2ccccc12"}, {"compound_id": 3249009, "pref_name": "1-BUTOXY-2,3-DIFLUOROBENZENE", "inchikey": "HYDIPEHDSUNHPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12F2O/c1-2-3-7-13-9-6-4-5-8(11)10(9)12/h4-6H,2-3,7H2,1H3", "smiles": "CCCCOc1cccc(F)c1F"}, {"compound_id": 3123055, "pref_name": "TILDACERFONT", "inchikey": "CLKXPWDYEYIPFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26ClN5OS/c1-5-14(6-2)15-11-12(3)22-19-16(13(4)24-26(15)19)17-18(21)28-20(23-17)25-7-9-27-10-8-25/h11,14H,5-10H2,1-4H3", "smiles": "CCC(CC)c1cc(C)nc2c(-c3nc(N4CCOCC4)sc3Cl)c(C)nn12"}, {"compound_id": 3453732, "pref_name": "2-[6-CHLORO-5-(4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL)BENZOTHIAZOL-2-YLTHIO]PROPANOIC ACID", "inchikey": "FQIBFLUWSZLXPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClF2N4O3S2/c1-5(11(22)23)25-13-18-8-4-9(7(15)3-10(8)26-13)21-14(24)20(12(16)17)6(2)19-21/h3-5,12H,1-2H3,(H,22,23)", "smiles": "CC(Sc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(Cl)cc2s1)C(=O)O"}, {"compound_id": 3253178, "pref_name": "1,3,3-TRIMETHYL-2-[[(2-NITROPHENYL)HYDRAZONO]METHYL]-3H-INDOLIUM CHLORIDE", "inchikey": "JVVULWCPWOSDLK-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18N4O2.ClH/c1-18(2)13-8-4-6-10-15(13)21(3)17(18)12-19-20-14-9-5-7-11-16(14)22(23)24;/h4-12H,1-3H3;1H", "smiles": "[Cl-].O=[N+]([O-])C=1C=CC=CC1NN=CC2=[N+](C=3C=CC=CC3C2(C)C)C"}, {"compound_id": 3243826, "pref_name": "1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "VZXTWGWHSMCWGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)", "smiles": "Nc1nc(N)ncn1"}, {"compound_id": 3253074, "pref_name": "2,3',5,5'-TETRACHLOROBIPHENYL", "inchikey": "WBTMFEPLVQOWFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-8-1-2-12(16)11(6-8)7-3-9(14)5-10(15)4-7/h1-6H", "smiles": "ClC1=CC(=C(Cl)C=C1)C1=CC(Cl)=CC(Cl)=C1"}, {"compound_id": 3460491, "pref_name": "2-METHOXY-6-NITRO-4-(5',7'-DIMETHOXY-4-OXOCHROMAN-2-YL)PHENYL PHENYLCARBAMATE", "inchikey": "OEJZESWOHWQGAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N2O9/c1-32-16-11-20(33-2)23-18(28)13-19(35-21(23)12-16)14-9-17(27(30)31)24(22(10-14)34-3)36-25(29)26-15-7-5-4-6-8-15/h4-12,19H,13H2,1-3H3,(H,26,29)", "smiles": "COc1cc(OC)c2C(=O)CC(Oc2c1)c3cc(OC)c(OC(=O)Nc4ccccc4)c(c3)[N+](=O)[O-]"}, {"compound_id": 2133517, "pref_name": "BENZALKONIUM CHLORIDE", "inchikey": "XIWFQDBQMCDYJT-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H40N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22;/h14-16,18-19H,4-13,17,20-21H2,1-3H3;1H/q+1;/p-1", "smiles": "CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]"}, {"compound_id": 3221414, "pref_name": "SODIUM 5-(2-BROMOALLYL)-5-ISOPROPYL-1-METHYLBARBITURATE", "inchikey": "OJFQAJVRMVQQHN-UHFFFAOYSA-M", "inchi": "InChI=1/C11H15BrN2O3.Na/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16;/h6H,3,5H2,1-2,4H3,(H,13,15,17);/q;+1/p-1", "smiles": "[Na+].O=C1N=C([O-])N(C(=O)C1(CC(Br)=C)C(C)C)C"}, {"compound_id": 3441669, "pref_name": "CARBAMIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,ISO-PENTYL ESTER", "inchikey": "LWWDJBJGRHXWSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O3S/c1-6(2)3-4-15-9(14)10-8(13)7-5-16-12-11-7/h5-6H,3-4H2,1-2H3,(H,10,13,14)", "smiles": "CC(C)CCOC(=O)NC(=O)c1csnn1"}, {"compound_id": 3244252, "pref_name": "5-ISOBENZOFURANCARBOXYLIC ACID, 1,3-DIHYDRO-1,3-DIOXO-, 2-(ACETYLOXY)-1,3-PROPANEDIYL ESTER", "inchikey": "OQOUNJQHPJEYQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14O12/c1-10(24)33-13(8-31-18(25)11-2-4-14-16(6-11)22(29)34-20(14)27)9-32-19(26)12-3-5-15-17(7-12)23(30)35-21(15)28/h2-7,13H,8-9H2,1H3", "smiles": "CC(=O)OC(COC(=O)c1cc2c(cc1)C(=O)OC2=O)COC(=O)c1cc2c(cc1)C(=O)OC2=O"}, {"compound_id": 3261036, "pref_name": "2,4-DIHYDRO-4,4,5-TRIMETHYL-3H-PYRAZOLE-3-THIONE", "inchikey": "DSTFJEMZCXLLPG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10N2S/c1-4-6(2,3)5(9)8-7-4/h1-3H3,(H,8,9)", "smiles": "S=C1NN=C(C)C1(C)C"}, {"compound_id": 3455839, "pref_name": "2-(2-CHLOROPHENOXY)-1-(2-PHENYL-5-(P-TOLYLAMINO)-1,3,4-THIADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "MNUDKZHMSNIOQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20ClN3O2S/c1-16-11-13-18(14-12-16)25-23-26-27(22(30-23)17-7-3-2-4-8-17)21(28)15-29-20-10-6-5-9-19(20)24/h2-14,22H,15H2,1H3,(H,25,26)", "smiles": "Cc1ccc(NC2=NN(C(S2)c3ccccc3)C(=O)COc4ccccc4Cl)cc1"}, {"compound_id": 3245387, "pref_name": "1-PROPANESULFONIC ACID, 3-MERCAPTO-", "inchikey": "OBDVFOBWBHMJDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O3S2/c4-8(5,6)3-1-2-7/h7H,1-3H2,(H,4,5,6)", "smiles": "OS(=O)(=O)CCCS"}, {"compound_id": 3258531, "pref_name": "2-METHYLOCTADECANOIC ACID", "inchikey": "GBZDALHFANHWOF-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)21/h18H,3-17H2,1-2H3,(H,20,21)", "smiles": "O=C(O)C(C)CCCCCCCCCCCCCCCC"}, {"compound_id": 3247754, "pref_name": "4-METHOXYBENZENESULPHONYL CHLORIDE", "inchikey": "DTJVECUKADWGMO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7ClO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3", "smiles": "O=S(=O)(Cl)C1=CC=C(OC)C=C1"}, {"compound_id": 3260053, "pref_name": "4-OXO-4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-HEPTADECAFLUORO-2-HYDROXYUNDECYL)AMINO]ISOCROTONIC ACID", "inchikey": "XNKYZUYJMBXTGL-UPHRSURJSA-N", "inchi": "InChI=1/C15H10F17NO4/c16-8(17,3-5(34)4-33-6(35)1-2-7(36)37)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-2,5,34H,3-4H2,(H,33,35)(H,36,37)", "smiles": "O=C(O)C=CC(=O)NCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3194616, "pref_name": "2-BUTYNE-1,4-DIAMINE, N,N'-DIETHYL-", "inchikey": "DHLUQZDOGQUIOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2/c1-3-9-7-5-6-8-10-4-2/h9-10H,3-4,7-8H2,1-2H3", "smiles": "CCNCC#CCNCC"}, {"compound_id": 3247022, "pref_name": "(2S,3S,4S,5R)-6-[3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXOCHROMEN-7-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "HKMMHEQNCQNUNN-WQUGZTNDSA-N", "inchi": "InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)18-15(26)13(24)12-10(23)5-9(6-11(12)32-18)31-21-17(28)14(25)16(27)19(33-21)20(29)30/h1-6,14,16-17,19,21-23,25-28H,(H,29,30)/t14-,16-,17+,19-,21?/m0/s1", "smiles": "c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O)O"}, {"compound_id": 3211341, "pref_name": "8-METHOXY-2,6-DIMETHYL-8-(2-PHENYLETHOXY)OCTAN-2-OL", "inchikey": "JHKWGPXCUJMKMV-UHFFFAOYSA-N", "inchi": "InChI=1/C19H32O3/c1-16(9-8-13-19(2,3)20)15-18(21-4)22-14-12-17-10-6-5-7-11-17/h5-7,10-11,16,18,20H,8-9,12-15H2,1-4H3", "smiles": "OC(C)(C)CCCC(C)CC(OC)OCCC=1C=CC=CC1"}, {"compound_id": 3199939, "pref_name": "BENZOIC ACID, 2-(OCTYLIDENEAMINO)-, METHYL ESTER", "inchikey": "YHXKDPQWWGRLRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-3-4-5-6-7-10-13-17-15-12-9-8-11-14(15)16(18)19-2/h8-9,11-13H,3-7,10H2,1-2H3", "smiles": "CCCCCCCC=Nc1ccccc1C(=O)OC"}, {"compound_id": 3238791, "pref_name": "C.I. ACID GREEN 9, MONOSODIUM SALT", "inchikey": "JQFWESNBXQNDBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H35ClN2O6S2/c1-3-39(25-27-9-7-11-33(23-27)47(41,42)43)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)38)30-17-21-32(22-18-30)40(4-2)26-28-10-8-12-34(24-28)48(44,45)46/h5-24H,3-4,25-26H2,1-2H3,(H-,41,42,43,44,45,46)/p+1", "smiles": "CCN(Cc1cccc(c1)[S](O)(=O)=O)c2ccc(cc2)[C+](c3ccc(cc3)N(CC)Cc4cccc(c4)[S](O)(=O)=O)c5ccccc5Cl"}, {"compound_id": 3438673, "pref_name": "1-(2-(1H-INDOL-3-YL)ETHYL)-4-METHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "DVCSLUQAVGPFOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3S/c1-11-6-8-18(15(19)17-11)9-7-12-10-16-14-5-3-2-4-13(12)14/h2-6,8,10-11,16H,7,9H2,1H3,(H,17,19)", "smiles": "CC1NC(=S)N(CCc2c[nH]c3ccccc23)C=C1"}, {"compound_id": 3195765, "pref_name": "1(3H)-ISOBENZOFURANONE, 3,3-BIS(1-BUTYL-2-METHYL-1H-INDOL-3-YL)-", "inchikey": "JZEPXWWZAJGALH-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H36N2O2/c1-5-7-21-35-23(3)31(26-16-10-13-19-29(26)35)34(28-18-12-9-15-25(28)33(37)38-34)32-24(4)36(22-8-6-2)30-20-14-11-17-27(30)32/h9-20H,5-8,21-22H2,1-4H3", "smiles": "CCCCn1c(C)c(c2c1cccc2)C1(OC(=O)c2c1cccc2)c1c(C)n(CCCC)c2c1cccc2"}, {"compound_id": 3223353, "pref_name": "11\u00df,21-DIHYDROXYPREGNA-4,16-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "XHSVJQFXSJKUIK-MHYQPVDNSA-N", "inchi": "InChI=1/C23H30O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h7,10,16-17,19,21,26H,4-6,8-9,11-12H2,1-3H3", "smiles": "O=C(OCC(=O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C"}, {"compound_id": 3223293, "pref_name": "2-FLUOROBENZOYL CHLORIDE", "inchikey": "RAAGZOYMEQDCTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClFO/c8-7(10)5-3-1-2-4-6(5)9/h1-4H", "smiles": "Fc1ccccc1C(Cl)=O"}, {"compound_id": 3200557, "pref_name": "M-[[[(3-HEPTADECYL-1,5-DIHYDRO-5-THIOXO-4H-1,2,4-TRIAZOL-4-YL)AMINO]CARBONYL]AMINO]BENZENESULPHONYL FLUORIDE", "inchikey": "PTXRDRHMHUOBAH-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42FN5O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-29-30-26(36)32(24)31-25(33)28-22-18-17-19-23(21-22)37(27,34)35/h17-19,21H,2-16,20H2,1H3,(H,30,36)(H2,28,31,33)", "smiles": "O=C(NC1=CC=CC(=C1)S(=O)(=O)F)NN2C(=S)NN=C2CCCCCCCCCCCCCCCCC"}, {"compound_id": 3429280, "pref_name": "(Z)-4,6-DIHYDROXY-2-(4-HYDROXY-3-METHOXYBENZYLIDENE)BENZOFURAN-3-(2H)-ONE ", "inchikey": "RPIRXLWYWRSESA-RZNTYIFUSA-N", "inchi": "InChI=1S/C16H12O6/c1-21-12-4-8(2-3-10(12)18)5-14-16(20)15-11(19)6-9(17)7-13(15)22-14/h2-7,17-19H,1H3/b14-5-", "smiles": "COc1cc(\\C=C\\2/Oc3cc(O)cc(O)c3C2=O)ccc1O"}, {"compound_id": 3236139, "pref_name": "5ALPHA-ANDROSTAN-3BETA-OL", "inchikey": "DJTOLSNIKJIDFF-LOVVWNRFSA-N", "inchi": "InChI=1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2"}, {"compound_id": 3230248, "pref_name": "2,4-DIMETHYLBENZOPHENONE", "inchikey": "UYSQHMXRROFKRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O/c1-11-8-9-14(12(2)10-11)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3", "smiles": "Cc1cc(C)c(cc1)C(=O)c1ccccc1"}, {"compound_id": 3227101, "pref_name": "2-METHYL-3-THIOSEMICARBAZIDE", "inchikey": "IIGQLQZSWDUOBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7N3S/c1-5(4)2(3)6/h4H2,1H3,(H2,3,6)", "smiles": "CN(N)C(=S)N"}, {"compound_id": 3257875, "pref_name": "2-AMINO-1,5-DIHYDRO-7-METHYLPTERIDINE-4,6-DIONE", "inchikey": "QHJGJOBIIBEJNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N5O2/c1-2-5(13)10-3-4(9-2)11-7(8)12-6(3)14/h1H3,(H,10,13)(H3,8,9,11,12,14)", "smiles": "Cc1nc2c([nH]c1=O)c(=O)nc(N)[nH]2"}, {"compound_id": 3197385, "pref_name": "ETHYL 2-CYANO-3-METHYLHEXANOATE", "inchikey": "FIJVOSSCAUGKQY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17NO2/c1-4-6-8(3)9(7-11)10(12)13-5-2/h8-9H,4-6H2,1-3H3", "smiles": "N#CC(C(=O)OCC)C(C)CCC"}, {"compound_id": 2321251, "pref_name": "P-TOLUENESULFONAMIDE", "inchikey": "LMYRWZFENFIFIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)", "smiles": "Cc1ccc(S(N)(=O)=O)cc1"}, {"compound_id": 2321016, "pref_name": "CHLOROQUINE SULPHATE", "inchikey": "OJPWHUOVKVKBQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3,4)", "smiles": "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O"}, {"compound_id": 3220710, "pref_name": "DISODIUM 2,2'-(METHYLIMINO)BISETHANESULPHONATE", "inchikey": "YZOMTZDAUSYBGD-UHFFFAOYSA-L", "inchi": "InChI=1/C5H13NO6S2.2Na/c1-6(2-4-13(7,8)9)3-5-14(10,11)12;;/h2-5H2,1H3,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])CCN(C)CCS(=O)(=O)[O-]"}, {"compound_id": 3261126, "pref_name": "(2S,4R,10S,14S,16S,18S)-10,14-DIMETHYL-5'-OXOSPIRO[HEXACYCLO[9.8.0.02,4.05,10.014,19.016,18]NONADECANE-15,2'-OXOLANE]-7-SULFONIC ACID", "inchikey": "ZHIWICDXDMTIEM-AAQOLUSRSA-N", "inchi": "InChI=1S/C24H34O5S/c1-22-6-3-12(30(26,27)28)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(25)29-24/h12-18,20-21H,3-11H2,1-2H3,(H,26,27,28)/t12?,13-,14+,15-,16?,17?,18+,20?,21?,22-,23+,24?/m1/s1", "smiles": "C[C@@]12CCC(CC2[C@@H]2C[C@@H]2C2C1CC[C@@]1(C)C2[C@@H]2C[C@@H]2C21CCC(=O)O2)S(=O)(=O)O"}, {"compound_id": 3242653, "pref_name": "3-METHYL-2-NITROBENZOIC ACID", "inchikey": "DGDAVTPQCQXLGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11)", "smiles": "Cc1c(c(ccc1)C(=O)O)[N+](=O)[O-]"}, {"compound_id": 3222979, "pref_name": "5-HYDROXY-4,4-DIMETHYLVALERONITRILE", "inchikey": "LPRMANDJSIXLBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c1-7(2,6-9)4-3-5-8/h9H,3-4,6H2,1-2H3", "smiles": "CC(C)(CO)CCC#N"}, {"compound_id": 3208891, "pref_name": "METHYL 3-METHYL-3-(4-METHYLPENT-3-ENYL)OXIRANE-2-CARBOXYLATE", "inchikey": "XMILIFWSJFWFFU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O3/c1-8(2)6-5-7-11(3)9(14-11)10(12)13-4/h6,9H,5,7H2,1-4H3", "smiles": "O=C(OC)C1OC1(C)CCC=C(C)C"}, {"compound_id": 3438409, "pref_name": "(2S,3S)-METHYL 2-((2E,4E)-5-(BENZO[D][1,3]DIOXOL-5-YL)PENTA-2,4-DIENAMIDO)-3-METHYLPENTANOATE", "inchikey": "HLCDSIXEAVTIJA-YUFNEZBLSA-N", "inchi": "InChI=1S/C19H23NO5/c1-4-13(2)18(19(22)23-3)20-17(21)8-6-5-7-14-9-10-15-16(11-14)25-12-24-15/h5-11,13,18H,4,12H2,1-3H3,(H,20,21)/b7-5+,8-6+/t13-,18-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1)C(=O)OC"}, {"compound_id": 2128491, "pref_name": "TNP-2092", "inchikey": "OPZFMLLAJBIKAN-YSBZUPOXSA-N", "inchi": "InChI=1S/C65H81FN6O15/c1-31-13-12-14-32(2)61(80)68-50-44(56(77)47-48(57(50)78)55(76)37(7)59-49(47)60(79)64(9,87-59)85-26-20-46(84-11)33(3)58(86-38(8)73)36(6)54(75)35(5)53(31)74)28-67-71-24-18-41(19-25-71)69(10)65(21-22-65)40-17-23-70(29-40)52-34(4)51-42(39-15-16-39)27-43(63(82)83)62(81)72(51)30-45(52)66/h12-14,20,26-28,30-31,33,35-36,39-41,46,53-54,58,74-78H,15-19,21-25,29H2,1-11H3,(H,68,80)(H,82,83)/b13-12+,26-20+,32-14-,67-28+/t31-,33-,35+,36-,40+,46-,53-,54+,58+,64-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCC(N(C)C6([C@@H]7CCN(c8c(F)cn9c(=O)c(C(=O)O)cc(C%10CC%10)c9c8C)C7)CC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C"}, {"compound_id": 3456021, "pref_name": "2-(N-(4-METHOXY-6-(METHYLTHIO)PYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N,N-DIMETHYLNICOTINAMIDE", "inchikey": "USLRNBBDXHQBMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N6O5S2/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)", "smiles": "COc1cc(SC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1"}, {"compound_id": 3236419, "pref_name": "1,7-DICHLORO-1,1,3,3,5,5,7,7-OCTAMETHYLTETRASILOXANE", "inchikey": "UHRAUGIQJXURFE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H24Cl2O3Si4/c1-14(2,9)11-16(5,6)13-17(7,8)12-15(3,4)10/h1-8H3", "smiles": "Cl[Si](O[Si](O[Si](O[Si](Cl)(C)C)(C)C)(C)C)(C)C"}, {"compound_id": 2123788, "pref_name": "EDETATE CALCIUM DISODIUM", "inchikey": "JHECKPXUCKQCSH-UHFFFAOYSA-J", "inchi": "InChI=1S/C10H16N2O8.Ca.2Na.H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;1H2/q;+2;2*+1;/p-4", "smiles": "O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+]"}, {"compound_id": 3210615, "pref_name": "2-(4-CHLOROPHENYL)BENZOXAZOLE-5-PROPIONONITRILE", "inchikey": "CZYZYPMEZOLYIW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11ClN2O/c17-13-6-4-12(5-7-13)16-19-14-10-11(2-1-9-18)3-8-15(14)20-16/h3-8,10H,1-2H2", "smiles": "N#CCCC1=CC=C2OC(=NC2=C1)C=3C=CC(Cl)=CC3"}, {"compound_id": 2126458, "pref_name": "DIACEREIN", "inchikey": "TYNLGDBUJLVSMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)", "smiles": "CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O"}, {"compound_id": 3256432, "pref_name": "2,6-DICHLORO-A-METHYLBENZYL ALCOHOL", "inchikey": "VUSOJMQVQGKPNN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8Cl2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-5,11H,1H3", "smiles": "ClC1=CC=CC(Cl)=C1C(O)C"}, {"compound_id": 3434152, "pref_name": "1-[(3R)-3-PHENYLHEPTYL]-1H-1,2,4-TRIAZOLE ", "inchikey": "VHXVJECKQORHQR-OAHLLOKOSA-N", "inchi": "InChI=1S/C15H21N3/c1-2-3-7-15(14-8-5-4-6-9-14)10-11-18-13-16-12-17-18/h4-6,8-9,12-13,15H,2-3,7,10-11H2,1H3/t15-/m1/s1", "smiles": "CCCC[C@H](CCn1cncn1)c2ccccc2"}, {"compound_id": 3254694, "pref_name": "(1E,6Z)-1-ETHOXYNONA-1,6-DIENE", "inchikey": "QMZAWOWCSLVFKC-GWZUCBFCSA-N", "inchi": "InChI=1/C11H20O/c1-3-5-6-7-8-9-10-11-12-4-2/h5-6,10-11H,3-4,7-9H2,1-2H3", "smiles": "O(C=CCCCC=CCC)CC"}, {"compound_id": 3258680, "pref_name": "MORPHINE N-OXIDE", "inchikey": "AMAPEXTUMXQULJ-APQDOHRLSA-N", "inchi": "InChI=1/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3", "smiles": "[O-][N+]1(C)CCC23C4=C5OC3C(O)C=CC2C1CC4=CC=C5O"}, {"compound_id": 3251184, "pref_name": "XANTHINE", "inchikey": "LRFVTYWOQMYALW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)", "smiles": "O=c1[nH]c2nc[nH]c2c(=O)[nH]1"}, {"compound_id": 3204083, "pref_name": "NAP-226-90", "inchikey": "GQZXRLWUYONVCP-QMMMGPOBSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1", "smiles": "C[C@@H](c1cccc(O)c1)N(C)C"}, {"compound_id": 3258819, "pref_name": "2,2',3,5-TETRACHLOROBIPHENYL", "inchikey": "NRBNBYFPJCCKTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-7-5-9(12(16)11(15)6-7)8-3-1-2-4-10(8)14/h1-6H", "smiles": "ClC1=CC(=C(Cl)C(Cl)=C1)C1=C(Cl)C=CC=C1"}, {"compound_id": 3232331, "pref_name": "(R-(R*,R*))-2-(2,2-DICHLOROACETAMIDO)-3-HYDROXY-3-(P-NITROPHENYL)ETHYL BENZOATE", "inchikey": "YJEYRNJDAZUHOB-QGZVFWFLSA-N", "inchi": "InChI=1S/C17H16Cl2N2O6/c1-2-27-16(23)12-4-3-9-17(24,13(12)20-15(22)14(18)19)10-5-7-11(8-6-10)21(25)26/h3-8,14,24H,2,9H2,1H3,(H,20,22)/t17-/m1/s1", "smiles": "CCOC(=O)C1=C(NC(=O)C(Cl)Cl)[C@@](O)(CC=C1)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3231929, "pref_name": "N,N-DIMETHYLNIACINAMIDE", "inchikey": "FJEVKYZLIRAAKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-10(2)8(11)7-4-3-5-9-6-7/h3-6H,1-2H3", "smiles": "CN(C)C(=O)c1cccnc1"}, {"compound_id": 2126760, "pref_name": "FOLIGLURAX", "inchikey": "ZTEDNASHAWNBKQ-NCELDCMTSA-N", "inchi": "InChI=1S/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,27H,1-2,6-10H2/b25-19+", "smiles": "O/N=c1\\cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12"}, {"compound_id": 3251731, "pref_name": "3,4-DIHYDRO-2,2,4-TRIMETHYL2H-1-BENZOPYRAN", "inchikey": "RZWKXCCZVCZJOU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-7,9H,8H2,1-3H3", "smiles": "O1C=2C=CC=CC2C(C)CC1(C)C"}, {"compound_id": 3457686, "pref_name": "4-((4-CHLOROPHENYLAMINO)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "PDBVYXAFAJDVCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O3/c1-22-14-8-6-13(7-9-14)20-15(16(21)23-19-20)10-18-12-4-2-11(17)3-5-12/h2-9,18H,10H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3ccc(Cl)cc3"}, {"compound_id": 3198737, "pref_name": "6-((2-METHYL-1-OXOALLYL)AMINO)HEXANOIC ACID", "inchikey": "FSFFIYOYBDBDMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO3/c1-8(2)10(14)11-7-5-3-4-6-9(12)13/h1,3-7H2,2H3,(H,11,14)(H,12,13)", "smiles": "CC(=C)C(=O)NCCCCCC(=O)O"}, {"compound_id": 3261343, "pref_name": "MORPHERIDINE [INN:BAN:DCF]", "inchikey": "JDEDMCKQPKGSAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O3/c1-2-25-19(23)20(18-6-4-3-5-7-18)8-10-21(11-9-20)12-13-22-14-16-24-17-15-22/h3-7H,2,8-17H2,1H3", "smiles": "CCOC(=O)C1(CCN(CCN2CCOCC2)CC1)c1ccccc1"}, {"compound_id": 3440009, "pref_name": "2-(2-CYCLOHEXYLETHYL)BENZO[D]THIAZOLE", "inchikey": "ZPVHAEPSLKTIEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NS/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h4-5,8-9,12H,1-3,6-7,10-11H2", "smiles": "C(Cc1nc2ccccc2s1)C3CCCCC3"}, {"compound_id": 3257837, "pref_name": "2-PHENYLBUTYRIC ANHYDRIDE", "inchikey": "NMVCQWBTTHDUQD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22O3/c1-3-17(15-11-7-5-8-12-15)19(21)23-20(22)18(4-2)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3", "smiles": "O=C(OC(=O)C(C=1C=CC=CC1)CC)C(C=2C=CC=CC2)CC"}, {"compound_id": 2125492, "pref_name": "TOREMIFENE CITRATE", "inchikey": "IWEQQRMGNVVKQW-OQKDUQJOSA-N", "inchi": "InChI=1S/C26H28ClNO.C6H8O7/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;", "smiles": "CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3194461, "pref_name": "2,2'-OXYBIS(METHYLETHYL) DIOCTANOATE", "inchikey": "RHRLCJQIBMRCGA-UHFFFAOYSA-N", "inchi": "InChI=1/C22H42O5/c1-5-7-9-11-13-15-21(23)26-19(3)17-25-18-20(4)27-22(24)16-14-12-10-8-6-2/h19-20H,5-18H2,1-4H3", "smiles": "O=C(OC(C)COCC(OC(=O)CCCCCCC)C)CCCCCCC"}, {"compound_id": 3246172, "pref_name": "5'-[BIS(2-CYANOETHYL)AMINO]-2'-[(2,6-DICHLORO-4-NITROPHENYL)AZO]ACETANILIDE", "inchikey": "VRPSNSOURXIFQL-UHFFFAOYSA-N", "inchi": "InChI=1/C20H17Cl2N7O3/c1-13(30)25-19-12-14(28(8-2-6-23)9-3-7-24)4-5-18(19)26-27-20-16(21)10-15(29(31)32)11-17(20)22/h4-5,10-12H,2-3,8-9H2,1H3,(H,25,30)", "smiles": "N#CCCN(C1=CC=C(N=NC2=C(Cl)C=C(C=C2Cl)[N+](=O)[O-])C(=C1)NC(=O)C)CCC#N"}, {"compound_id": 3223841, "pref_name": "(5-ETHYL-1,3-DIOXAN-5-YL)METHANOL", "inchikey": "BGFBWRWYROQISE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-2-7(3-8)4-9-6-10-5-7/h8H,2-6H2,1H3", "smiles": "CCC1(CO)COCOC1"}, {"compound_id": 3455007, "pref_name": "(3AR,10AS)-7-(2,6-DIETHYL-4-METHYLPHENYL)TETRAHYDRO-1H-FURO[3,4-D]PYRAZOLO[1,2-A]PYRIDAZINE-6,8(3H,7H)-DIONE", "inchikey": "MSUCSTBUSJDBFV-BYICEURKSA-N", "inchi": "InChI=1S/C20H26N2O3/c1-4-13-6-12(3)7-14(5-2)17(13)18-19(23)21-8-15-10-25-11-16(15)9-22(21)20(18)24/h6-7,15-16,18H,4-5,8-11H2,1-3H3/t15-,16+,18?", "smiles": "CCc1cc(C)cc(CC)c1C2C(=O)N3C[C@H]4COC[C@H]4CN3C2=O"}, {"compound_id": 3451447, "pref_name": "3-(3-BROMOPHENYL)-N-ISOBUTYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "TUDFJZNZAPVSRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18BrN3S/c1-10(2)9-16-14(19)18-7-6-13(17-18)11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,19)", "smiles": "CC(C)CNC(=S)N1CCC(=N1)c2cccc(Br)c2"}, {"compound_id": 3455079, "pref_name": "REL-(1S,2R)-2-AMINO-1-HYDROXY-3-PHENYLPROPYLPHOSPHONIC ACID", "inchikey": "IPVUODADXZPVCG-BDAKNGLRSA-N", "inchi": "InChI=1S/C9H14NO4P/c10-8(9(11)15(12,13)14)6-7-4-2-1-3-5-7/h1-5,8-9,11H,6,10H2,(H2,12,13,14)/t8-,9+/m1/s1", "smiles": "N[C@H](Cc1ccccc1)[C@@H](O)P(=O)(O)O"}, {"compound_id": 3451043, "pref_name": "4,12-SECO-4,12-DIOXORYANODIN", "inchikey": "ZAWQSHZZSAUOKQ-DSYIDWKTSA-N", "inchi": "InChI=1S/C25H33NO9/c1-12(2)24(33)17(34-18(29)14-7-6-10-26-14)16(28)20(4)11-23(32)21(24,5)19(30)25(35-23)15(27)13(3)8-9-22(20,25)31/h6-7,10,12-13,15,17,26-27,31-33H,8-9,11H2,1-5H3/t13-,15+,17-,20+,21-,22-,23-,24+,25-/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)C(=O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)C(=O)[C@]14C"}, {"compound_id": 3450477, "pref_name": "4,10-DIIODO-2,8-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "AJLQICLQSIQERJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16I2N2/c1-10-3-12-7-20-9-21(16(12)14(18)5-10)8-13-4-11(2)6-15(19)17(13)20/h3-6H,7-9H2,1-2H3", "smiles": "Cc1cc(I)c2N3CN(Cc2c1)c4c(I)cc(C)cc4C3"}, {"compound_id": 3449457, "pref_name": "3,4-DI-(5-METHYLTHIOPHEN-2-YL)FUROXAN", "inchikey": "HHZHRLJLTULJAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O2S2/c1-7-3-5-9(17-7)11-12(14(15)16-13-11)10-6-4-8(2)18-10/h3-6H,1-2H3", "smiles": "Cc1ccc(s1)c2no[n+]([O-])c2c3ccc(C)s3"}, {"compound_id": 3440778, "pref_name": "PENTHIOPYRAD", "inchikey": "PFFIDZXUXFLSSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)", "smiles": "CC(C)CC(C)c1sccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3221654, "pref_name": "TIPREDANE", "inchikey": "DXEXNWDGDYUITL-XDPGLMMESA-N", "inchi": "InChI=1S/C22H31FO2S2/c1-5-27-21(26-4)11-9-16-17-7-6-14-12-15(24)8-10-19(14,2)22(17,23)18(25)13-20(16,21)3/h8,10,12,16-18,25H,5-7,9,11,13H2,1-4H3/t16?,17?,18?,19?,20?,21-,22+/m1/s1", "smiles": "CCS[C@@]1(CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC12C)SC"}, {"compound_id": 3217726, "pref_name": "METHYL TETRACOSANOIC ACID", "inchikey": "XUDJZDNUVZHSKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3451445, "pref_name": "3-(3-BROMOPHENYL)-N-BUTYL-N-METHYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "GCPQULKDROVKNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20BrN3S/c1-3-4-9-18(2)15(20)19-10-8-14(17-19)12-6-5-7-13(16)11-12/h5-7,11H,3-4,8-10H2,1-2H3", "smiles": "CCCCN(C)C(=S)N1CCC(=N1)c2cccc(Br)c2"}, {"compound_id": 3193227, "pref_name": "3-METHYLPENT-3-EN-1-YL PROPIONATE", "inchikey": "ZJPCSTFVJLTLHN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-4-8(3)6-7-11-9(10)5-2/h4H,5-7H2,1-3H3", "smiles": "O=C(OCCC(=CC)C)CC"}, {"compound_id": 3433842, "pref_name": "(E)-HEX-2-ENAL ", "inchikey": "MBDOYVRWFFCFHM-SNAWJCMRSA-N", "inchi": "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+", "smiles": "CCC\\C=C\\C=O"}, {"compound_id": 3431277, "pref_name": "N-(4-CHLOROPHENYL)-2-(4-HYDROXYBENZYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "LDNUXQAVTCHVJV-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H12ClN3OS/c15-11-3-5-12(6-4-11)17-14(20)18-16-9-10-1-7-13(19)8-2-10/h1-9,19H,(H2,17,18,20)/b16-9+", "smiles": "Oc1ccc(\\C=N\\NC(=S)Nc2ccc(Cl)cc2)cc1"}, {"compound_id": 3260573, "pref_name": "METHYL 3-BROMO-5-METHYLTRICYCLO[3.3.1.13,7]DECANE-1-CARBOXYLATE", "inchikey": "YWJNXVRXYMATJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19BrO2/c1-11-3-9-4-12(6-11,10(15)16-2)8-13(14,5-9)7-11/h9H,3-8H2,1-2H3", "smiles": "O=C(OC)C12CC3CC(Br)(C1)CC(C)(C3)C2"}, {"compound_id": 3426858, "pref_name": "GERANIOL", "inchikey": "GLZPCOQZEFWAFX-JXMROGBWSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+", "smiles": "CC(=CCC\\C(=C\\CO)\\C)C"}, {"compound_id": 3193566, "pref_name": "(Z)-OCT-5-EN-1-YNE", "inchikey": "AQVJJJCTUUAYPG-VURMDHGXSA-N", "inchi": "InChI=1/C8H12/c1-3-5-7-8-6-4-2/h1,6,8H,4-5,7H2,2H3", "smiles": "C#CCCC=CCC"}, {"compound_id": 3240830, "pref_name": "2-HYDROXYETHYL MERCAPTOACETATE", "inchikey": "QKZQKNCNSNZRFA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8O3S/c5-1-2-7-4(6)3-8/h5,8H,1-3H2", "smiles": "O=C(OCCO)CS"}, {"compound_id": 3429720, "pref_name": "2-PHENYLBENZO[D]OXAZOLE", "inchikey": "FIISKTXZUZBTRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H", "smiles": "o1c(nc2ccccc12)c3ccccc3"}, {"compound_id": 3246529, "pref_name": "5-ACETYL-2-(PHENYLMETHOXY)BENZAMIDE", "inchikey": "NTDLDXWJXHCHAA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15NO3/c1-11(18)13-7-8-15(14(9-13)16(17)19)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,19)", "smiles": "O=C(N)C1=CC(=CC=C1OCC=2C=CC=CC2)C(=O)C"}, {"compound_id": 3453448, "pref_name": "(E)-(3,7-DIMETHYLOCTA-2,6-DIENYL)3-(4-ISOPROPYLPHENYL)ACRYLATE", "inchikey": "GRULVDXTVVPDQQ-YHJGWEFDSA-N", "inchi": "InChI=1S/C22H30O2/c1-17(2)7-6-8-19(5)15-16-24-22(23)14-11-20-9-12-21(13-10-20)18(3)4/h7,9-15,18H,6,8,16H2,1-5H3/b14-11+,19-15+", "smiles": "CC(C)c1ccc(\\C=C\\C(=O)OC\\C=C(/C)\\CCC=C(C)C)cc1"}, {"compound_id": 3456829, "pref_name": "5-(3-BROMO-PHENYL)-2-METHOXY-5-METHYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "JRUAEONZSURJTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13BrNO2PS/c1-10(7-12-15(16,13-2)14-10)8-4-3-5-9(11)6-8/h3-6H,7H2,1-2H3,(H,12,16)", "smiles": "COP1(=S)NCC(C)(O1)c2cccc(Br)c2"}, {"compound_id": 2128710, "pref_name": "XANTHOHUMOL", "inchikey": "ORXQGKIUCDPEAJ-YRNVUSSQSA-N", "inchi": "InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+", "smiles": "COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1"}, {"compound_id": 2319544, "pref_name": "URAPIDIL HYDROCHLORIDE", "inchikey": "KTMLZVUAXJERAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N5O3.ClH/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3;/h4-5,7-8,15,21H,6,9-14H2,1-3H3;1H", "smiles": "COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1.Cl"}, {"compound_id": 2126970, "pref_name": "IDASANUTLIN", "inchikey": "TVTXCJFHQKSQQM-LJQIRTBHSA-N", "inchi": "InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1", "smiles": "COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F"}, {"compound_id": 3255094, "pref_name": "(1A,4A,6A)-(\u00b1)-1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTAN-6-OL", "inchikey": "YVCUGZBVCHODNB-WEDXCCLWSA-N", "inchi": "InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1", "smiles": "CC1(C)O[C@@]2(C)CC[C@@H]1C[C@@H]2O"}, {"compound_id": 3220551, "pref_name": "ISOPROPYL 3,7-DIMETHYLOCT-6-ENOATE", "inchikey": "ACFVGWNYKXYWHV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-10(2)7-6-8-12(5)9-13(14)15-11(3)4/h7,11-12H,6,8-9H2,1-5H3", "smiles": "O=C(OC(C)C)CC(C)CCC=C(C)C"}, {"compound_id": 3218166, "pref_name": "CHLORO[P-[(2-HYDROXY-1-NAPHTHYL)AZO]PHENYL]MERCURY", "inchikey": "CDEIGFNQWMSEKG-UHFFFAOYSA-M", "inchi": "InChI=1/C16H11N2O.ClH.Hg/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13;;/h2-11,19H;1H;/q;;+1/p-1/rC16H11ClHgN2O/c17-18-12-6-8-13(9-7-12)19-20-16-14-4-2-1-3-11(14)5-10-15(16)21/h1-10,21H", "smiles": "Oc1ccc2ccccc2c1N=Nc3ccc([Hg]Cl)cc3"}, {"compound_id": 3435962, "pref_name": "5-BUTYL-6-IMINO-2-THIOXO-5-(3,4,5-TRIMETHOXYBENZYL)TETRAHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "GHDWNRYZRUDACD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O4S/c1-5-6-7-18(15(19)20-17(26)21-16(18)22)10-11-8-12(23-2)14(25-4)13(9-11)24-3/h8-9H,5-7,10H2,1-4H3,(H3,19,20,21,22,26)", "smiles": "CCCCC1(Cc2cc(OC)c(OC)c(OC)c2)C(=N)NC(=S)NC1=O"}, {"compound_id": 3253829, "pref_name": "OXIRANYLMETHYL ACETOACETATE", "inchikey": "QOJCSHDIADEFAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O4/c1-5(8)2-7(9)11-4-6-3-10-6/h6H,2-4H2,1H3", "smiles": "O=C(OCC1OC1)CC(=O)C"}, {"compound_id": 3449709, "pref_name": "METHYL 2-((1-(2,4-DICHLORO-5-(METHYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL(METHOXY)CARBAMATE", "inchikey": "ASYXYVGQXATRHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21Cl2N5O6S/c1-12-23-26(18-10-16(24-34(4,30)31)14(21)9-15(18)22)19(28)25(12)11-13-7-5-6-8-17(13)27(33-3)20(29)32-2/h5-10,24H,11H2,1-4H3", "smiles": "CON(C(=O)OC)c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)C)c(Cl)cc3Cl)C"}, {"compound_id": 3426584, "pref_name": "PRECLAMOL", "inchikey": "HTSNFXAICLXZMA-CYBMUJFWSA-N", "inchi": "InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3/t13-/m1/s1", "smiles": "CCCN1CCC[C@H](C1)c2cccc(O)c2"}, {"compound_id": 3220952, "pref_name": "7-OXOHEPTANOIC ACID", "inchikey": "OOFMTFUTWFAVGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c8-6-4-2-1-3-5-7(9)10/h6H,1-5H2,(H,9,10)", "smiles": "OC(=O)CCCCCC=O"}, {"compound_id": 3428292, "pref_name": "2-(3,4-DICHLORO-BENZYL)-NAPHTHALEN-1-OL ", "inchikey": "BUMNBIOTNUDKBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2O/c18-15-8-5-11(10-16(15)19)9-13-7-6-12-3-1-2-4-14(12)17(13)20/h1-8,10,20H,9H2", "smiles": "Oc1c(Cc2ccc(Cl)c(Cl)c2)ccc3ccccc13"}, {"compound_id": 2321165, "pref_name": "CHLORHEXIDINE DIACETATE", "inchikey": "WDRFFJWBUDTUCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)", "smiles": "CC(=O)O.CC(=O)O.NC(=N\\CCCCCC/N=C(N)/N=C(\\N)Nc1ccc(Cl)cc1)/N=C(\\N)Nc1ccc(Cl)cc1"}, {"compound_id": 3221750, "pref_name": "2-(DIMETHYLAMINO)ETHYL ACRYLATE", "inchikey": "DPBJAVGHACCNRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO2/c1-4-7(9)10-6-5-8(2)3/h4H,1,5-6H2,2-3H3", "smiles": "CN(C)CCOC(=O)C=C"}, {"compound_id": 3257862, "pref_name": "3-(4-AMINO-2-METHYLPYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXYETHYL)-4-METHYLTHIAZOLE-2(3H)-THIONE", "inchikey": "SQOCQQPFEFRKBV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N4OS2/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)", "smiles": "S=C1SC(=C(N1CC2=CN=C(N=C2N)C)C)CCO"}, {"compound_id": 3459534, "pref_name": "3-(5-CHLORO-1-METHYL-1H-INDOL-3-YL)-N-(3-(5-CHLORO-1H-INDOL-3-YL)PROPYL)PROPANAMIDE", "inchikey": "KUCGHXAATHVXMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23Cl2N3O/c1-28-14-16(20-12-18(25)6-8-22(20)28)4-9-23(29)26-10-2-3-15-13-27-21-7-5-17(24)11-19(15)21/h5-8,11-14,27H,2-4,9-10H2,1H3,(H,26,29)", "smiles": "Cn1cc(CCC(=O)NCCCc2c[nH]c3ccc(Cl)cc23)c4cc(Cl)ccc14"}, {"compound_id": 3245079, "pref_name": "(1-CARBOXYLATOPENTADECYL)TRIMETHYLAMMONIUM", "inchikey": "NAQCLDVZUBWFFK-UHFFFAOYSA-N", "inchi": "InChI=1/C19H39NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(21)22)20(2,3)4/h18H,5-17H2,1-4H3", "smiles": "O=C([O-])C(CCCCCCCCCCCCCC)[N+](C)(C)C"}, {"compound_id": 3213955, "pref_name": "4-(2-METHYLBUTYL)PHENYL 4'-(2-METHYLBUTYL)[1,1'-BIPHENYL]-4-CARBOXYLATE", "inchikey": "RHUXKIANICSJAI-UHFFFAOYSA-N", "inchi": "InChI=1/C29H34O2/c1-5-21(3)19-23-7-11-25(12-8-23)26-13-15-27(16-14-26)29(30)31-28-17-9-24(10-18-28)20-22(4)6-2/h7-18,21-22H,5-6,19-20H2,1-4H3", "smiles": "O=C(OC1=CC=C(C=C1)CC(C)CC)C=2C=CC(=CC2)C3=CC=C(C=C3)CC(C)CC"}, {"compound_id": 3210680, "pref_name": "BADGE*2H2O (BADGE 2)", "inchikey": "NISVZEWKUNUGQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3", "smiles": "CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CO)cc1"}, {"compound_id": 3239392, "pref_name": "3-METHYL-1-NITROBUTANE", "inchikey": "FEJLPMVSVDSKHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3", "smiles": "CC(C)CC[N+](=O)[O-]"}, {"compound_id": 3193238, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-BROMO-2-METHYL-", "inchikey": "VIQMJMDPUIBXQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrNO2/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6H,17H2,1H3", "smiles": "Cc1cc(Br)c2C(=O)c3c(cccc3)C(=O)c2c1N"}, {"compound_id": 3445658, "pref_name": "REL-4-AMINO-N'-(2,4-BIS(4-METHOXYPHENYL)-3-AZABICYCLO[3.3.1]NONAN-9-YLIDENE)BENZOHYDRAZIDE", "inchikey": "KUXBMONJIHWJET-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N4O3/c1-35-22-14-8-18(9-15-22)26-24-4-3-5-25(27(31-26)19-10-16-23(36-2)17-11-19)28(24)32-33-29(34)20-6-12-21(30)13-7-20/h6-17,24-27,31H,3-5,30H2,1-2H3,(H,33,34)", "smiles": "COc1ccc(cc1)C2NC(C3CCCC2C3=NNC(=O)c4ccc(N)cc4)c5ccc(OC)cc5"}, {"compound_id": 3434735, "pref_name": "3-(2,2-DIMETHYL-2H-CHROMEN-6-YL)PROPAN-1-OL", "inchikey": "NZPYVTDTWPNLBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O2/c1-14(2)8-7-12-10-11(4-3-9-15)5-6-13(12)16-14/h5-8,10,15H,3-4,9H2,1-2H3", "smiles": "CC1(C)Oc2ccc(CCCO)cc2C=C1"}, {"compound_id": 3228574, "pref_name": "2,6-DIMETHYL-4-(3-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLIC ACID", "inchikey": "QLKWNZOBTJKSCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O6/c1-7-11(14(18)19)13(12(15(20)21)8(2)16-7)9-4-3-5-10(6-9)17(22)23/h3-6H,1-2H3,(H,18,19)(H,20,21)", "smiles": "Cc1nc(C)c(C(=O)O)c(c2cc(ccc2)[N+](=O)[O-])c1C(=O)O"}, {"compound_id": 3197656, "pref_name": "ACETOIN", "inchikey": "ROWKJAVDOGWPAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3", "smiles": "CC(O)C(C)=O"}, {"compound_id": 3457412, "pref_name": "8-AMINO-2,4-DIMETHYL-1,5,6,8A,9-PENTAAZAFLUORENE-7-CARBOXYLICACID(1,3,4-THIADIAZOL-2-YL)-AMIDE", "inchikey": "YDJTXMDNYLBDLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N9OS/c1-5-3-6(2)16-10-7(5)11-19-18-8(9(14)22(11)21-10)12(23)17-13-20-15-4-24-13/h3-4H,14H2,1-2H3,(H,17,20,23)", "smiles": "Cc1cc(C)c2c(n1)nn3c(N)c(nnc23)C(=O)Nc4nncs4"}, {"compound_id": 3430656, "pref_name": "CHLORPHRIFOS OXON", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3", "smiles": "CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3436859, "pref_name": "N,N-DIALLYL-2-(DIPHENYLMETHYLENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "BHXULAIMKWMPRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3S/c1-3-15-23(16-4-2)20(24)22-21-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h3-14H,1-2,15-16H2,(H,22,24)", "smiles": "C=CCN(CC=C)C(=S)NN=C(c1ccccc1)c2ccccc2"}, {"compound_id": 3444961, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[3-[4-[N-(THIAZOLE-2-YL)AMINO]SULFONYL]PHENYLAMINO]PROPYLPIPERAZINE", "inchikey": "GSBMKWHUKWHKQB-MUUNZHRXSA-N", "inchi": "InChI=1S/C29H32ClN5O2S2/c30-25-9-7-24(8-10-25)28(23-5-2-1-3-6-23)35-20-18-34(19-21-35)17-4-15-31-26-11-13-27(14-12-26)39(36,37)33-29-32-16-22-38-29/h1-3,5-14,16,22,28,31H,4,15,17-21H2,(H,32,33)/t28-/m1/s1", "smiles": "Clc1ccc(cc1)[C@H](N2CCN(CCCNc3ccc(cc3)S(=O)(=O)Nc4nccs4)CC2)c5ccccc5"}, {"compound_id": 2319904, "pref_name": "EPETIRIMOD", "inchikey": "UCPMSMNKGXUFCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N5/c1-8(2)6-18-7-16-11-12(18)10-9(17-13(11)14)4-3-5-15-10/h3-5,7-8H,6H2,1-2H3,(H2,14,17)", "smiles": "CC(C)Cn1cnc2c(N)nc3cccnc3c21"}, {"compound_id": 3261180, "pref_name": "2'-IODO[1,1'-BIPHENYL]-3-CARBOXYLIC ACID", "inchikey": "QLWJXWHADHUTOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9IO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,(H,15,16)", "smiles": "OC(=O)C1=CC=CC(=C1)C1=CC=CC=C1I"}, {"compound_id": 3431248, "pref_name": "2-(4''-CHLOROPHENYL)-4-(3'-HYDROXYPHENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPINE ", "inchikey": "GJRNUXBFTTXFHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClNOS/c22-16-10-8-14(9-11-16)21-13-19(15-4-3-5-17(24)12-15)23-18-6-1-2-7-20(18)25-21/h1-12,21,24H,13H2", "smiles": "Oc1cccc(c1)C2=Nc3ccccc3SC(C2)c4ccc(Cl)cc4"}, {"compound_id": 3220515, "pref_name": "2-ACETYL-5-METHYLPYRAZINE", "inchikey": "LPQFLJXNMCVMCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c1-5-3-9-7(4-8-5)6(2)10/h3-4H,1-2H3", "smiles": "CC(=O)C1=NC=C(C)N=C1"}, {"compound_id": 3253375, "pref_name": "PHENOL, 4,4'-[2,2,2-TRIFLUORO-1-(TRIFLUOROMETHYL)ETHYLIDENE]BIS-, DIPOTASSIUM SALT", "inchikey": "VMHMZFAVEXGDPW-UHFFFAOYSA-L", "inchi": "InChI=1/C15H10F6O2.2K/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;;/h1-8,22-23H;;/q;2*+1/p-2", "smiles": "[K+].[K+].[O-]c1ccc(cc1)C(c2ccc([O-])cc2)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3213943, "pref_name": "3-(ACETYLAMINO)PHTHALIC ACID", "inchikey": "ONSCGVISIRLDJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO5/c1-5(12)11-7-4-2-3-6(9(13)14)8(7)10(15)16/h2-4H,1H3,(H,11,12)(H,13,14)(H,15,16)", "smiles": "CC(=O)Nc1c(C(=O)O)c(ccc1)C(=O)O"}, {"compound_id": 3246445, "pref_name": "BENZENEACETIC ACID, HYDRAZIDE", "inchikey": "FPTCVTJCJMVIDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c9-10-8(11)6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)", "smiles": "C1=CC=C(C=C1)CC(=O)NN"}, {"compound_id": 3455744, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[3-CHLORO-4-(3,3-DICHLORO-2-PROPENYLOXY)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "OUQBIRDLHNFVNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Cl3IN2O3/c1-21(2,3)27-20(29)18-13(5-4-6-15(18)25)19(28)26-12-7-8-16(14(22)11-12)30-10-9-17(23)24/h4-9,11H,10H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "CC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)c(Cl)c2"}, {"compound_id": 3219827, "pref_name": "DIETHYLMETHYL[2-[(1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "UWGDUZWWQJDYBU-UHFFFAOYSA-M", "inchi": "InChI=1/C10H20NO2.ClH/c1-5-10(12)13-9-8-11(4,6-2)7-3;/h5H,1,6-9H2,2-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CC[N+](C)(CC)CCOC(=O)C=C"}, {"compound_id": 3198697, "pref_name": "3AS,5AR,6R,9BS)-3A,5,5A,6,7,9B-HEXAHYDRO-6-HYDROXY-5A,9-DIMETHYL-3-METHYLENENAPHTHO[1,2-B]FURAN-2,8(3H,4H)-DIONE", "inchikey": "QPXLDBMZJNDASA-PWXJCGIASA-N", "inchi": "InChI=1S/C15H18O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9,11,13,17H,1,4-6H2,2-3H3/t9-,11+,13-,15-/m0/s1", "smiles": "CC1=C2[C@@H]3[C@@H](CC[C@]2([C@@H](CC1=O)O)C)C(=C)C(=O)O3"}, {"compound_id": 3440600, "pref_name": "(R)-2-(8-METHOXY-3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YLAMINO)ETHYL 2-ACETAMIDO-3-MERCAPTOPROPANOATE", "inchikey": "JNTNOIWOWNOVJX-ZDUSSCGKSA-N", "inchi": "InChI=1S/C19H22N2O6S/c1-10-16(20-7-8-27-19(25)13(9-28)21-11(2)22)18(24)15-12(17(10)23)5-4-6-14(15)26-3/h4-6,13,20,28H,7-9H2,1-3H3,(H,21,22)/t13-/m0/s1", "smiles": "COc1cccc2C(=O)C(=C(NCCOC(=O)[C@H](CS)NC(=O)C)C(=O)c12)C"}, {"compound_id": 3244332, "pref_name": "SODIUM 2-[4-(1,3-DIHYDRO-1-OXO-2H-ISOINDOL-2-YLTHIO)PHENYL]BUTYRATE", "inchikey": "BRYZHEJHXSOPQF-UHFFFAOYSA-M", "inchi": "InChI=1/C18H17NO3S.Na/c1-2-15(18(21)22)12-7-9-14(10-8-12)23-19-11-13-5-3-4-6-16(13)17(19)20;/h3-10,15H,2,11H2,1H3,(H,21,22);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C(C1=CC=C(SN2C(=O)C=3C=CC=CC3C2)C=C1)CC"}, {"compound_id": 3234783, "pref_name": "2,2'-((2-((2-((2-HYDROXYETHYL)AMINO)ETHYL)AMINO)ETHYL)IMINO)BISETHANOL", "inchikey": "FZESNTXZWKMSPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H25N3O3/c14-8-4-12-2-1-11-3-5-13(6-9-15)7-10-16/h11-12,14-16H,1-10H2", "smiles": "OCCNCCNCCN(CCO)CCO"}, {"compound_id": 3443505, "pref_name": "METHYL 2-(8-BROMO-4-METHYL-1,3-DIOXO-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLIN-2-YL)ACETATE", "inchikey": "GZMOIPKDXGAENJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12BrNO4/c1-7-13-14(9-5-8(17)3-4-11(9)18-7)16(21)10(15(13)20)6-12(19)22-2/h3-5,10H,6H2,1-2H3", "smiles": "COC(=O)CC1C(=O)c2c(C)nc3ccc(Br)cc3c2C1=O"}, {"compound_id": 3435383, "pref_name": "2-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BUTOXY)PHENYL METHYLCARBAMATE", "inchikey": "NYZIPPSAJPEMDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F3NO4/c1-23-18(24)27-17-7-3-2-6-16(17)26-13-5-4-12-25-15-10-8-14(9-11-15)19(20,21)22/h2-3,6-11H,4-5,12-13H2,1H3,(H,23,24)", "smiles": "CNC(=O)Oc1ccccc1OCCCCOc2ccc(cc2)C(F)(F)F"}, {"compound_id": 2320474, "pref_name": "INAMRINONE", "inchikey": "RNLQIBCLLYYYFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)", "smiles": "Nc1cc(-c2ccncc2)c[nH]c1=O"}, {"compound_id": 3237367, "pref_name": "OCTYLTRIMETHYLAMMONIUM", "inchikey": "HTKPDYSCAPSXIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H26N/c1-5-6-7-8-9-10-11-12(2,3)4/h5-11H2,1-4H3/q+1", "smiles": "[Cl-].CCCCCCCC[N+](C)(C)C"}, {"compound_id": 3193421, "pref_name": "1,1'-(1-METHYLPROPANE-1,3-DIYL)DIBENZENE, DIDEHYDRO DERIVATIVE", "inchikey": "GNQWHYWLSGTMSL-OUKQBFOZSA-N", "inchi": "InChI=1S/C16H16/c1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15/h2-14H,1H3/b13-12+", "smiles": "CC(C=Cc1ccccc1)c2ccccc2"}, {"compound_id": 3243313, "pref_name": "4-(2-CHLOROPHENYL)PIPERIDIN-4-OL", "inchikey": "AYSRDSVZHJXCLD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14ClNO/c12-10-4-2-1-3-9(10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2", "smiles": "ClC=1C=CC=CC1C2(O)CCNCC2"}, {"compound_id": 3200107, "pref_name": "4-HYDROXY-3,5-DIIODOBENZALDEHYDE", "inchikey": "WHLUEIMENHLCMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4I2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H", "smiles": "Oc1c(I)cc(C=O)cc1I"}, {"compound_id": 3216222, "pref_name": "2-(3-PENTADECYLPHENOXY)BUTYRIC ACID", "inchikey": "MTBHDSNPUORPTN-UHFFFAOYSA-N", "inchi": "InChI=1/C25H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-24(4-2)25(26)27/h17,19-21,24H,3-16,18H2,1-2H3,(H,26,27)", "smiles": "O=C(O)C(OC1=CC=CC(=C1)CCCCCCCCCCCCCCC)CC"}, {"compound_id": 3210597, "pref_name": "ALPERTINE", "inchikey": "RXAVJRAUFOPBOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N3O4/c1-4-32-25(29)24-19(20-16-22(30-2)23(31-3)17-21(20)26-24)10-11-27-12-14-28(15-13-27)18-8-6-5-7-9-18/h5-9,16-17,26H,4,10-15H2,1-3H3", "smiles": "CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1CCN3CCN(CC3)c4ccccc4"}, {"compound_id": 3457365, "pref_name": "4-(3-(BIPHENYL-4-YL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOLE", "inchikey": "LRAZCHXJUYUKPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H27ClN4/c37-30-22-20-29(21-23-30)36-33(25-40(39-36)31-12-6-2-7-13-31)35-24-34(38-41(35)32-14-8-3-9-15-32)28-18-16-27(17-19-28)26-10-4-1-5-11-26/h1-23,25,35H,24H2", "smiles": "Clc1ccc(cc1)c2nn(cc2C3CC(=NN3c4ccccc4)c5ccc(cc5)c6ccccc6)c7ccccc7"}, {"compound_id": 2321825, "pref_name": "PIPAMAZINE", "inchikey": "OSJJYEUEJRVVOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,23,26)", "smiles": "NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1"}, {"compound_id": 3203388, "pref_name": "5B-ANDROSTANE-3A,17B-DIOL", "inchikey": "CBMYJHIOYJEBSB-GCXXXECGSA-N", "inchi": "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3217309, "pref_name": "5-[(DIFLUOROMETHYL)SULPHONYL]-2-[2-[1-(3-METHOXY-3-OXOPROPYL)-2-PHENYL-1H-INDOL-3-YL]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM IODIDE", "inchikey": "RKBKNSWWUNOJEE-UHFFFAOYSA-M", "inchi": "InChI=1/C32H31F2N2O4S.HI/c1-32(2)25-20-22(41(38,39)31(33)34)14-16-27(25)35(3)28(32)17-15-24-23-12-8-9-13-26(23)36(19-18-29(37)40-4)30(24)21-10-6-5-7-11-21;/h5-17,20,31H,18-19H2,1-4H3;1H/q+1;/p-1", "smiles": "[I-].O=C(OC)CCN1C=2C=CC=CC2C(C=CC3=[N+](C=4C=CC(=CC4C3(C)C)S(=O)(=O)C(F)F)C)=C1C=5C=CC=CC5"}, {"compound_id": 3456937, "pref_name": "4-((2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(METHOXY)METHYL)-3,5-DIMETHYLISOXAZOLE", "inchikey": "VGAKLMJWCHXKKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO3/c1-14-10-11-15(2)20(12-14)25-13-18-8-6-7-9-19(18)22(24-5)21-16(3)23-26-17(21)4/h6-12,22H,13H2,1-5H3", "smiles": "COC(c1ccccc1COc2cc(C)ccc2C)c3c(C)onc3C"}, {"compound_id": 3240259, "pref_name": "TETRASODIUM 4,4'-BIS[[4-[(2-HYDROXYETHYL)METHYLAMINO]-6-[(3-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "RZQYLDRJOVNEAS-GWIKJDHCSA-J", "inchi": "InChI=1/C38H40N12O14S4.4Na/c1-49(15-17-51)37-45-33(39-25-5-3-7-29(19-25)65(53,54)55)43-35(47-37)41-27-13-11-23(31(21-27)67(59,60)61)9-10-24-12-14-28(22-32(24)68(62,63)64)42-36-44-34(46-38(48-36)50(2)16-18-52)40-26-6-4-8-30(20-26)66(56,57)58;;;;/h3-14,19-22,51-52H,15-18H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,39,41,43,45,47)(H2,40,42,44,46,48);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)NC=2N=C(N=C(N2)N(C)CCO)NC3=CC=C(C=CC4=CC=C(C=C4S(=O)(=O)[O-])NC5=NC(=NC(=N5)N(C)CCO)NC6=CC=CC(=C6)S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-]"}, {"compound_id": 3438388, "pref_name": "(S)-3-(2-((DIMETHYLAMINO)METHYL)-2,3-DIHYDRO-1H-PYRROLO[1,2-A]INDOL-9-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "YVFBQZGRRRFSFD-HNNXBMFYSA-N", "inchi": "InChI=1S/C24H24N4O2/c1-27(2)13-15-12-19-20(17-10-6-7-11-18(17)28(19)14-15)21-22(24(30)26-23(21)29)25-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H2,25,26,29,30)/t15-/m0/s1", "smiles": "CN(C)C[C@@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc5n2C1"}, {"compound_id": 3211494, "pref_name": "4,6-DIMETHYLOCTAN-1-OL", "inchikey": "JOWDWXPTKVUHBV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-4-9(2)8-10(3)6-5-7-11/h9-11H,4-8H2,1-3H3", "smiles": "OCCCC(C)CC(C)CC"}, {"compound_id": 3450487, "pref_name": "2,8-BIS-TRIFLUOROMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "MCBSQMTZOWTKBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F6N2/c18-16(19,20)12-1-3-14-10(5-12)7-25-9-24(14)8-11-6-13(17(21,22)23)2-4-15(11)25/h1-6H,7-9H2", "smiles": "FC(F)(F)c1ccc2N3CN(Cc2c1)c4ccc(cc4C3)C(F)(F)F"}, {"compound_id": 3431404, "pref_name": "3-(4-FORMYL-1-METHYL-1H-PYRROL-2-YL)-N-HYDROXYACRYLAMIDE", "inchikey": "HNAPFMFAGIZCIF-NSCUHMNNSA-N", "inchi": "InChI=1S/C9H10N2O3/c1-11-5-7(6-12)4-8(11)2-3-9(13)10-14/h2-6,14H,1H3,(H,10,13)/b3-2+", "smiles": "Cn1cc(C=O)cc1\\C=C\\C(=O)NO"}, {"compound_id": 3208552, "pref_name": "4-[(3,4-DICHLOROBENZOYL)AMINO]-5-[3-HYDROXYPROPYL(PENTYL)AMINO]-5-OXOPENTANOIC ACID", "inchikey": "JBHQLPRGRQWTME-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28Cl2N2O5/c1-2-3-4-10-24(11-5-12-25)20(29)17(8-9-18(26)27)23-19(28)14-6-7-15(21)16(22)13-14/h6-7,13,17,25H,2-5,8-12H2,1H3,(H,23,28)(H,26,27)", "smiles": "CCCCCN(CCCO)C(=O)C(CCC(=O)O)N=C(c1ccc(c(c1)Cl)Cl)O"}, {"compound_id": 3237419, "pref_name": "1-PROPENE, 3,3'-OXYBIS-", "inchikey": "ATVJXMYDOSMEPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2", "smiles": "C=CCOCC=C"}, {"compound_id": 3460222, "pref_name": "(E)-2-(2,3-DIMETHYLPHENYLAMINO)-N'-(2-METHYL-5-(PROP-1-EN-2-YL)CYCLOHEX-2-ENYLIDENE)BENZOHYDRAZIDE", "inchikey": "WSVNBOKKANRCBL-SOYKGTTHSA-N", "inchi": "InChI=1S/C25H29N3O/c1-16(2)20-14-13-18(4)24(15-20)27-28-25(29)21-10-6-7-11-23(21)26-22-12-8-9-17(3)19(22)5/h6-13,20,26H,1,14-15H2,2-5H3,(H,28,29)/b27-24+", "smiles": "CC(=C)C1CC=C(C)\\C(=N\\NC(=O)c2ccccc2Nc3cccc(C)c3C)\\C1"}, {"compound_id": 3428213, "pref_name": "5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID ", "inchikey": "QKHWJUMLYAYZFS-ONEGZZNKSA-N", "inchi": "InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+", "smiles": "COC(=O)c1c(O)cccc1OC\\C=C\\c2ccc(F)c(c2)c3onc(c3)C(=O)O"}, {"compound_id": 2125208, "pref_name": "SAXAGLIPTIN", "inchikey": "QGJUIPDUBHWZPV-SGTAVMJGSA-N", "inchi": "InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1", "smiles": "N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2"}, {"compound_id": 3454764, "pref_name": "BETA-SELINENE", "inchikey": "YOVSPTNQHMDJAG-QLFBSQMISA-N", "inchi": "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1", "smiles": "CC(=C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1"}, {"compound_id": 3222443, "pref_name": "CALIFORNIDINE", "inchikey": "HFYKETHYKFKFQE-HOTGVXAUSA-N", "inchi": "InChI=1S/C20H20NO4/c1-21(2)15-3-11-5-17-19(24-9-22-17)7-13(11)16(21)4-12-6-18-20(8-14(12)15)25-10-23-18/h5-8,15-16H,3-4,9-10H2,1-2H3/q+1/t15-,16-/m0/s1", "smiles": "C[N+]1([C@H]2CC3=CC4=C(COC4)C=C3[C@@H]1CC5=CC6=C(C=C25)OCO6)C"}, {"compound_id": 3200964, "pref_name": "1,1-DIIODOETHANE", "inchikey": "JNVXRQOSRUDXDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4I2/c1-2(3)4/h2H,1H3", "smiles": "CC(I)I"}, {"compound_id": 3249210, "pref_name": "HEXADECYL 4-CHLORO-3-{[2-(5,5-DIMETHYL-2,4-DIOXO-1,3-OXAZOLIDIN-3-YL)-4,4-DIMETHYL-3-OXOPENTANOYL]AMINO}BENZOATE", "inchikey": "AXHHFGVVBVHHPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H53ClN2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-44-31(41)25-21-22-26(36)27(24-25)37-30(40)28(29(39)34(2,3)4)38-32(42)35(5,6)45-33(38)43/h21-22,24,28H,7-20,23H2,1-6H3,(H,37,40)", "smiles": "CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(N2C(=O)OC(C)(C)C2=O)C(=O)C(C)(C)C)c1"}, {"compound_id": 3436437, "pref_name": "1,4-BIS-[5-(CARBETHOXY-METHYL)-THIO-4-PHENYL-1,2,4-TRIAZOL-3-YL]-BUTANE", "inchikey": "XZANURFKNOGXCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32N6O4S2/c1-3-37-25(35)19-39-27-31-29-23(33(27)21-13-7-5-8-14-21)17-11-12-18-24-30-32-28(40-20-26(36)38-4-2)34(24)22-15-9-6-10-16-22/h5-10,13-16H,3-4,11-12,17-20H2,1-2H3", "smiles": "CCOC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)OCC)n2c3ccccc3)n1c4ccccc4"}, {"compound_id": 3249940, "pref_name": "4-(CYCLOHEXYLAMINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "IUPNXQPHGAGYNA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23N3O/c13-11(16)12(6-8-14-9-7-12)15-10-4-2-1-3-5-10/h10,14-15H,1-9H2,(H2,13,16)", "smiles": "O=C(N)C1(NC2CCCCC2)CCNCC1"}, {"compound_id": 3215407, "pref_name": "ETHYL 4-[[5-[[2-(ACETOXY)ETHYL]SULPHONYL]-2-METHOXYPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "SUNYAGHCOLNIAY-UHFFFAOYSA-N", "inchi": "InChI=1/C23H24N4O8S/c1-4-34-23(30)21-20(22(29)27(26-21)16-8-6-5-7-9-16)25-24-18-14-17(10-11-19(18)33-3)36(31,32)13-12-35-15(2)28/h5-11,14,20H,4,12-13H2,1-3H3", "smiles": "O=C(OCC)C1=NN(C(=O)C1N=NC2=CC(=CC=C2OC)S(=O)(=O)CCOC(=O)C)C=3C=CC=CC3"}, {"compound_id": 3207255, "pref_name": "BENZOIC ACID, 2-HYDROXY-, 2-PROPENYL ESTER", "inchikey": "YYKBLDCLPBWOOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6,11H,1,7H2", "smiles": "Oc1c(cccc1)C(=O)OCC=C"}, {"compound_id": 3450252, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3-(HYDROXYMETHYL)-5-METHYLBENZOHYDRAZIDE", "inchikey": "CFNNCPNLRFTHTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O3/c1-6-16-7-9-18(10-8-16)20(26)23-24(22(3,4)5)21(27)19-12-15(2)11-17(13-19)14-25/h7-13,25H,6,14H2,1-5H3,(H,23,26)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(CO)c2)C(C)(C)C"}, {"compound_id": 3431743, "pref_name": "1-(2-(BIPHENYL-2-YLOXY)ETHYL)-1H-IMIDAZOLE", "inchikey": "LZRXOIQLVZVDRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O/c1-2-6-15(7-3-1)16-8-4-5-9-17(16)20-13-12-19-11-10-18-14-19/h1-11,14H,12-13H2", "smiles": "C(Cn1ccnc1)Oc2ccccc2c3ccccc3"}, {"compound_id": 3207953, "pref_name": "KIFUNENSINE", "inchikey": "OIURYJWYVIAOCW-PQMKYFCFSA-N", "inchi": "InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1", "smiles": "O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O"}, {"compound_id": 3446889, "pref_name": "3-(4-(4-CHLOROBENZYLOXY)PHENYLIMINO)TETRAHYDRO-[1,3,4]THIADIAZOLO[3,4-A]PYRIDAZINE-1(3H)-THIONE", "inchikey": "JYSBLYQJTYLHGK-UZYVYHOESA-N", "inchi": "InChI=1S/C19H18ClN3OS2/c20-15-5-3-14(4-6-15)13-24-17-9-7-16(8-10-17)21-18-22-11-1-2-12-23(22)19(25)26-18/h3-10H,1-2,11-13H2/b21-18-", "smiles": "Clc1ccc(COc2ccc(cc2)\\N=C\\3/SC(=S)N4CCCCN34)cc1"}, {"compound_id": 3206977, "pref_name": "1H-1,2,4-TRIAZOL-3-AMINE, 5-(METHYLTHIO)-", "inchikey": "XGWWZKBCQLBJNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h1H3,(H3,4,5,6,7)", "smiles": "CSc1n[nH]c(N)n1"}, {"compound_id": 3442905, "pref_name": "(ADAMANTAN-1-YLAMINO)-ACETIC ACID4-((1E,6E)-7-{4-[2-(ADAMANTAN-1-YLAMINO)-ACETOXY]-3-METHOXY-PHENYL}-3,5-DIOXO-HEPTA-1,6-DIENYL)-2-METHOXY-PHENYL ESTER", "inchikey": "JWNPJLWRAGJJQH-FCXRPNKRSA-N", "inchi": "InChI=1S/C45H54N2O8/c1-52-40-17-28(5-9-38(40)54-42(50)26-46-44-20-30-11-31(21-44)13-32(12-30)22-44)3-7-36(48)19-37(49)8-4-29-6-10-39(41(18-29)53-2)55-43(51)27-47-45-23-33-14-34(24-45)16-35(15-33)25-45/h3-10,17-18,30-35,46-47H,11-16,19-27H2,1-2H3/b7-3+,8-4+", "smiles": "COc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CNC34CC5CC(CC(C5)C3)C4)c(OC)c2)ccc1OC(=O)CNC67CC8CC(CC(C8)C6)C7"}, {"compound_id": 3433194, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(2-CHLORO-4-FLUOROPHENOXY)ACETATE", "inchikey": "RYWFMXFYAKTYTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClFO6P/c1-8(21(16,17-2)18-3)20-12(15)7-19-11-5-4-9(14)6-10(11)13/h4-6,8H,7H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1ccc(F)cc1Cl"}, {"compound_id": 3257565, "pref_name": "SP600125", "inchikey": "ACPOUJIDANTYHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)", "smiles": "O=c1c2c3c([nH]nc3c3ccccc13)ccc2"}, {"compound_id": 3449157, "pref_name": "1-ALLYL-2-(ISOPENTYLOXY)-3-PROPOXYBENZENE", "inchikey": "GOVZNUQFBCKOKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-5-8-15-9-7-10-16(18-12-6-2)17(15)19-13-11-14(3)4/h5,7,9-10,14H,1,6,8,11-13H2,2-4H3", "smiles": "CCCOc1cccc(CC=C)c1OCCC(C)C"}, {"compound_id": 3211800, "pref_name": "1-ETHYLQUINOLINIUM IODIDE", "inchikey": "PMYUGMDDIBOXQM-UHFFFAOYSA-M", "inchi": "InChI=1/C11H12N.HI/c1-2-12-9-5-7-10-6-3-4-8-11(10)12;/h3-9H,2H2,1H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=CC2=C(C1)C=CC=[N+]2CC"}, {"compound_id": 3229693, "pref_name": "3-[4-(DIMETHYLAMINO)PHENYL]-3-(DIPHENYLAMINO)PHTHALIDE", "inchikey": "CJHMJVWTJNXUPY-UHFFFAOYSA-N", "inchi": "InChI=1/C28H24N2O2/c1-29(2)22-19-17-21(18-20-22)28(26-16-10-9-15-25(26)27(31)32-28)30(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-20H,1-2H3", "smiles": "O=C1OC(C2=CC=C(C=C2)N(C)C)(C=3C=CC=CC13)N(C=4C=CC=CC4)C=5C=CC=CC5"}, {"compound_id": 3253201, "pref_name": "17-BETA-ESTRADIOL GLUCURONIDE", "inchikey": "MTKNDAQYHASLID-BFXFFQJBSA-N", "inchi": "InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23?,24+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3202577, "pref_name": "GLUTAMINSAEURE", "inchikey": "WHUUTDBJXJRKMK-GSVOUGTGSA-N", "inchi": "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1", "smiles": "N[C@H](CCC(=O)O)C(=O)O"}, {"compound_id": 3440074, "pref_name": "5-BENZOYL-6-METHYL-4-STYRYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "WGVDPJGDYQMCME-OUKQBFOZSA-N", "inchi": "InChI=1S/C20H18N2O2/c1-14-18(19(23)16-10-6-3-7-11-16)17(22-20(24)21-14)13-12-15-8-4-2-5-9-15/h2-13,17H,1H3,(H2,21,22,24)/b13-12+", "smiles": "CC1=C(C(NC(=O)N1)\\C=C\\c2ccccc2)C(=O)c3ccccc3"}, {"compound_id": 2124139, "pref_name": "GUANADREL SULFATE", "inchikey": "RTEVGQJRTFFMLL-UHFFFAOYSA-N", "inchi": "InChI=1S/2C10H19N3O2.H2O4S/c2*11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10;1-5(2,3)4/h2*8H,1-7H2,(H4,11,12,13);(H2,1,2,3,4)", "smiles": "N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1.O=S(=O)(O)O"}, {"compound_id": 3216942, "pref_name": "HEXATRIACONTYL ACRYLATE", "inchikey": "DCRGAFCIPVMICZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H76O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41-39(40)4-2/h4H,2-3,5-38H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3433690, "pref_name": "2,5-DICHLORO-N-(2-(2-OXOAZACYCLOTRIDECAN-1-YL)ETHYL)BENZENESULFONAMIDE", "inchikey": "NFAZJSOIJKRBOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30Cl2N2O3S/c21-17-11-12-18(22)19(16-17)28(26,27)23-13-15-24-14-9-7-5-3-1-2-4-6-8-10-20(24)25/h11-12,16,23H,1-10,13-15H2", "smiles": "Clc1ccc(Cl)c(c1)S(=O)(=O)NCCN2CCCCCCCCCCCC2=O"}, {"compound_id": 3253405, "pref_name": "ALUMINIUM TRILACTATE", "inchikey": "VXYADVIJALMOEQ-UHFFFAOYSA-K", "smiles": "[Al+3].CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O"}, {"compound_id": 3435982, "pref_name": "1-(3-(5-HYDROXYBENZOFURAN-2-YL)-5-(4-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-(6H-INDOLO[2,3-B]QUINOXALIN-6-YL)ETHANONE", "inchikey": "XSWFBTVKGSYBNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H23N5O4/c39-21-11-9-19(10-12-21)28-17-26(30-16-20-15-22(40)13-14-29(20)42-30)36-38(28)31(41)18-37-27-8-4-1-5-23(27)32-33(37)35-25-7-3-2-6-24(25)34-32/h1-16,28,39-40H,17-18H2", "smiles": "Oc1ccc(cc1)C2CC(=NN2C(=O)Cn3c4ccccc4c5nc6ccccc6nc35)c7oc8ccc(O)cc8c7"}, {"compound_id": 3447568, "pref_name": "2-(2-CHLOROACETAMIDO)-3-(FURAN-2-YL)-N-(4,5-DIMETHYLTHIAZOL-2-YL)-PROPANAMIDE", "inchikey": "VBGPOEZAKXVFKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3O3S/c1-8-9(2)22-14(16-8)18-13(20)11(17-12(19)7-15)6-10-4-3-5-21-10/h3-5,11H,6-7H2,1-2H3,(H,17,19)(H,16,18,20)", "smiles": "Cc1nc(NC(=O)C(Cc2occc2)NC(=O)CCl)sc1C"}, {"compound_id": 3213590, "pref_name": "4-BROMOBUTYLSTYRENE", "inchikey": "CCRVLYVLOUAXNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Br/c1-2-11-7-3-4-8-12(11)9-5-6-10-13/h2-4,7-8H,1,5-6,9-10H2", "smiles": "BrCCCCC1=CC=CC=C1C=C"}, {"compound_id": 3245613, "pref_name": "(3-METHYL-5-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2,4-PENTADIENYL)TRIPHENYLPHOSPHONIUM SULPHATE", "inchikey": "UJUZVVSRNMBGRO-LVLPOLCMSA-N", "inchi": "InChI=1S/C33H38P/c1-27(22-23-32-28(2)15-14-25-33(32,3)4)24-26-34(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-13,16-24H,14-15,25-26H2,1-4H3/q+1/b23-22+,27-24-", "smiles": "CC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C=CC1=C(C)CCCC1(C)C"}, {"compound_id": 3258600, "pref_name": "CALCIUM 5-ETHOXY-2-[(2-HYDROXY-1-NAPHTHYL)AZO]BENZENESULPHONATE", "inchikey": "ALLWFKRZIBOODB-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H16N2O5S.Ca/c2*1-2-25-13-8-9-15(17(11-13)26(22,23)24)19-20-18-14-6-4-3-5-12(14)7-10-16(18)21;/h2*3-11,21H,2H2,1H3,(H,22,23,24);/q;;+2/p-2", "smiles": "[Ca+2].O=S(=O)([O-])C1=CC(OCC)=CC=C1N=NC2=C(O)C=CC=3C=CC=CC32.O=S(=O)([O-])C1=CC(OCC)=CC=C1N=NC2=C(O)C=CC=3C=CC=CC32"}, {"compound_id": 3452357, "pref_name": "4-(CYCLOHEXYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "QILDRRJOXBGRTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c18-15-10-14(17-11-6-2-1-3-7-11)12-8-4-5-9-13(12)16(15)19/h4-5,8-10H,1-3,6-7H2", "smiles": "O=C1C=C(N=C2CCCCC2)c3ccccc3C1=O"}, {"compound_id": 3432634, "pref_name": "N4,N5-DIBENZYL-3-((4-FLUOROPHENYLTHIO)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "NEDBCBYFNVNJRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22FN3O3S/c27-20-11-13-21(14-12-20)34-17-22-23(25(31)28-15-18-7-3-1-4-8-18)24(33-30-22)26(32)29-16-19-9-5-2-6-10-19/h1-14H,15-17H2,(H,28,31)(H,29,32)", "smiles": "Fc1ccc(SCc2noc(C(=O)NCc3ccccc3)c2C(=O)NCc4ccccc4)cc1"}, {"compound_id": 3236828, "pref_name": "2-AMINO-ALPHA-OXOTHIAZOL-4-ACETIC ACID", "inchikey": "VMASTYPGLHRVNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2O3S/c6-5-7-2(1-11-5)3(8)4(9)10/h1H,(H2,6,7)(H,9,10)", "smiles": "Nc1nc(cs1)C(=O)C(=O)O"}, {"compound_id": 3233058, "pref_name": "1-METHYLPENTYL ACETATE", "inchikey": "RXTNIJMLAQNTEG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-4-5-6-7(2)10-8(3)9/h7H,4-6H2,1-3H3", "smiles": "O=C(OC(C)CCCC)C"}, {"compound_id": 3429991, "pref_name": "1-(2-FLUORO-6-METHOXYPHENETHYL)-3-(THIAZOL-2-YL)THIOUREA ", "inchikey": "MCJWFYQBNIPBAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14FN3OS2/c1-18-11-4-2-3-10(14)9(11)5-6-15-12(19)17-13-16-7-8-20-13/h2-4,7-8H,5-6H2,1H3,(H2,15,16,17,19)", "smiles": "COc1cccc(F)c1CCNC(=S)Nc2nccs2"}, {"compound_id": 3234722, "pref_name": "3,3-DICHLORODIHYDRO-5-PHENYLFURAN-2(3H)-ONE", "inchikey": "DHPZQCISEMBVQN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8Cl2O2/c11-10(12)6-8(14-9(10)13)7-4-2-1-3-5-7/h1-5,8H,6H2", "smiles": "O=C1OC(C=2C=CC=CC2)CC1(Cl)Cl"}, {"compound_id": 3122936, "pref_name": "TINODASERTIB", "inchikey": "FWRFPHJSGLYXTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4O2/c26-15-18-1-3-20(4-2-18)23-16-27-24-10-9-22(17-29(23)24)19-5-7-21(8-6-19)25(30)28-11-13-31-14-12-28/h1-10,16-17H,11-14H2", "smiles": "N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1"}, {"compound_id": 3193437, "pref_name": "4-METHYLAMINOMETHYL-7-METHOXYCOUMARIN", "inchikey": "GWMGUFTYUOYYQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO3/c1-13-7-8-5-12(14)16-11-6-9(15-2)3-4-10(8)11/h3-6,13H,7H2,1-2H3", "smiles": "CNCc1cc(=O)oc2cc(ccc12)OC"}, {"compound_id": 3196839, "pref_name": "4-[(4-ETHOXYBENZYLIDENE)AMINO]BENZONITRILE", "inchikey": "YFZISFITJTVAET-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14N2O/c1-2-19-16-9-5-14(6-10-16)12-18-15-7-3-13(11-17)4-8-15/h3-10,12H,2H2,1H3", "smiles": "N#CC1=CC=C(N=CC2=CC=C(OCC)C=C2)C=C1"}, {"compound_id": 3445557, "pref_name": "4-(BIPHENYL-4-YLMETHYL)MORPHOLINE", "inchikey": "MDGALBAMJOZMMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO/c1-2-4-16(5-3-1)17-8-6-15(7-9-17)14-18-10-12-19-13-11-18/h1-9H,10-14H2", "smiles": "C(N1CCOCC1)c2ccc(cc2)c3ccccc3"}, {"compound_id": 3192984, "pref_name": "1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "ZGDOXWZYKDETSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO6S/c15-12-9(22(19,20)21)5-8(16)10-11(12)14(18)7-4-2-1-3-6(7)13(10)17/h1-5,16H,15H2,(H,19,20,21)", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1S(=O)(=O)O"}, {"compound_id": 3259282, "pref_name": "FLABELLIFORMINE (CLAVATINE)", "inchikey": "ALARRFUNNZTEFS-RHBQXOTJSA-N", "smiles": "C[C@@H]1C[C@H]2CC(=O)[C@]3(CCCN4CCC[C@H]2[C@]34C1)O"}, {"compound_id": 3435898, "pref_name": "RAC-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-2-YLOXY)METHYL)-6-PHENYL-3-(PHENYLTHIO)PYRAN-2-ONE", "inchikey": "ASRZYWFJGVRMBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22O4S/c29-25-18-28(22-11-3-1-4-12-22,32-27(30)26(25)33-24-13-5-2-6-14-24)19-31-23-16-15-20-9-7-8-10-21(20)17-23/h1-17,29H,18-19H2", "smiles": "OC1=C(Sc2ccccc2)C(=O)OC(COc3ccc4ccccc4c3)(C1)c5ccccc5"}, {"compound_id": 2324068, "pref_name": "MOEXIPRIL HYDROCHLORIDE", "inchikey": "JXRAXHBVZQZSIC-JKVLGAQCSA-N", "inchi": "InChI=1S/C27H34N2O7.ClH/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32;/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32);1H/t17-,21-,22-;/m0./s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl"}, {"compound_id": 3262476, "pref_name": "ETHYL 2-HYDROXYCYCLOPENTANEHEXANOATE", "inchikey": "SFMRRKMGJGLWGR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O3/c1-2-16-13(15)10-5-3-4-7-11-8-6-9-12(11)14/h11-12,14H,2-10H2,1H3", "smiles": "O=C(OCC)CCCCCC1CCCC1O"}, {"compound_id": 3235635, "pref_name": "CYANAZINE-AMIDE", "inchikey": "YUBYWFQJZICYNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15ClN6O/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5(11)17/h4H2,1-3H3,(H2,11,17)(H2,12,13,14,15,16)", "smiles": "CCNc1nc(Cl)nc(NC(C)(C)C(N)=O)n1"}, {"compound_id": 3442670, "pref_name": "(E)-3-(3,4-DIHYDROXYPHENYL)-1-(6-HYDROXYBENZOFURAN-5-YL)PROP-2-EN-1-ONE", "inchikey": "SNMGTTXBAOGJMK-HNQUOIGGSA-N", "inchi": "InChI=1S/C17H12O5/c18-13(3-1-10-2-4-14(19)16(21)7-10)12-8-11-5-6-22-17(11)9-15(12)20/h1-9,19-21H/b3-1+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2cc3ccoc3cc2O)cc1O"}, {"compound_id": 3251368, "pref_name": "(R)-KETAMINE", "inchikey": "YQEZLKZALYSWHR-CYBMUJFWSA-N", "inchi": "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1", "smiles": "CN[C@]1(CCCCC1=O)c1ccccc1Cl"}, {"compound_id": 2321321, "pref_name": "AR-12", "inchikey": "YULUCECVQOCQFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)", "smiles": "NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1"}, {"compound_id": 3435199, "pref_name": "N-(2-(METHYLCARBAMOYL)-4-CHLORO-6-METHYLPHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-FORMYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "NLYVPGMAZNULRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15Cl2N5O3/c1-10-6-11(20)7-13(18(28)22-2)16(10)24-19(29)15-8-12(9-27)25-26(15)17-14(21)4-3-5-23-17/h3-9H,1-2H3,(H,22,28)(H,24,29)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(C=O)nn2c3ncccc3Cl"}, {"compound_id": 3196072, "pref_name": "BENZOIC ACID, 4-(ACETYLOXY)-3-METHOXY-", "inchikey": "WTPDKEAYVAXNRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O5/c1-6(11)15-8-4-3-7(10(12)13)5-9(8)14-2/h3-5H,1-2H3,(H,12,13)", "smiles": "COc1cc(ccc1OC(=O)C)C(=O)O"}, {"compound_id": 3440809, "pref_name": "TRANS-(R)-3-CHLORO-3-METHYL-1-TRIFLUOROMETHY-N-[1-(4-CHLOROPHENYL)ETHYL]CYCLOBUTANE CARBOXAMIDE", "inchikey": "VOSDFABOXMDDFU-FZQKWOKYSA-N", "inchi": "InChI=1S/C15H16Cl2F3NO/c1-9(10-3-5-11(16)6-4-10)21-12(22)14(15(18,19)20)7-13(2,17)8-14/h3-6,9H,7-8H2,1-2H3,(H,21,22)/t9-,13-,14+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@]1(C[C@@](C)(Cl)C1)C(F)(F)F)c2ccc(Cl)cc2"}, {"compound_id": 3459132, "pref_name": "1-(5-BROMO-2-HYDROXYPHENYL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "DVTVMWPNOWLUHU-XVNBXDOJSA-N", "inchi": "InChI=1S/C15H11BrO3/c16-11-4-8-15(19)13(9-11)14(18)7-3-10-1-5-12(17)6-2-10/h1-9,17,19H/b7-3+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2cc(Br)ccc2O)cc1"}, {"compound_id": 3454102, "pref_name": "METHYL N,N-DIMETHYL-N'-TOSYLCARBAMIMIDOTHIOATE", "inchikey": "PHWWQOSFHZNSJS-VAWYXSNFSA-N", "inchi": "InChI=1S/C11H16N2O2S2/c1-9-5-7-10(8-6-9)17(14,15)12-11(16-4)13(2)3/h5-8H,1-4H3/b12-11+", "smiles": "CS\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(C)C"}, {"compound_id": 3222453, "pref_name": "3-(HEXAHYDROAZEPIN-1-YL)-1-(3-CHLORO-4-CYCLOHEXYLPHENYL)-1-PROPENE HYDROCHLORIDE", "inchikey": "NDXQJQCGBAIFER-WQLSENKSSA-N", "inchi": "InChI=1S/C22H31Cl/c23-22-17-19(12-8-11-18-9-4-1-2-5-10-18)15-16-21(22)20-13-6-3-7-14-20/h8,12,15-18,20H,1-7,9-11,13-14H2/b12-8-", "smiles": "[H+].[Cl-].Clc1cc(C=C/CC2CCCCCC2)ccc1C3CCCCC3"}, {"compound_id": 3201653, "pref_name": "2-ETHYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID", "inchikey": "NRIUQHNTFFNDMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c1-2-5-7-3-4(8-5)6(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)", "smiles": "CCc1ncc([nH]1)C(=O)O"}, {"compound_id": 3242540, "pref_name": "1,3-BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)UREA", "inchikey": "DDZKTVIFMVNQSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38N4O/c1-16(2)9-13(10-17(3,4)22-16)20-15(24)21-14-11-18(5,6)23-19(7,8)12-14/h13-14,22-23H,9-12H2,1-8H3,(H2,20,21,24)", "smiles": "CC1(C)CC(CC(C)(C)N1)NC(=O)NC1CC(C)(C)NC(C)(C)C1"}, {"compound_id": 3441963, "pref_name": "4-BROMO-5-(1-ETHYL-1H-INDOL-3-YL)OXAZOLE", "inchikey": "VRKDJZOUUKAYLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrN2O/c1-2-16-7-10(12-13(14)15-8-17-12)9-5-3-4-6-11(9)16/h3-8H,2H2,1H3", "smiles": "CCn1cc(c2ocnc2Br)c3ccccc13"}, {"compound_id": 3199987, "pref_name": "2,3,4,5-TETRAFLUORONITROBENZENE", "inchikey": "MKMDVNZEIQDZEP-UHFFFAOYSA-N", "inchi": "InChI=1/C6HF4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H", "smiles": "O=[N+]([O-])C1=CC(F)=C(F)C(F)=C1F"}, {"compound_id": 3197823, "pref_name": "HEXYLAMINE, N-METHYL-", "inchikey": "XJINZNWPEQMMBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17N/c1-3-4-5-6-7-8-2/h8H,3-7H2,1-2H3", "smiles": "CCCCCCNC"}, {"compound_id": 3453545, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(METHYLTHIO)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "RZDVIUSHKGOOCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3OS/c1-4-12-13(16)14(19(2)18-12)15(20)17-9-10-5-7-11(21-3)8-6-10/h5-8H,4,9H2,1-3H3,(H,17,20)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(SC)cc2)c1Cl"}, {"compound_id": 3248800, "pref_name": "2-ETHYLHEXYL TETRACHLOROPHTHALATE", "inchikey": "FIWDKSLQWSWFPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18Cl4O4/c1-3-5-6-8(4-2)7-24-16(23)10-9(15(21)22)11(17)13(19)14(20)12(10)18/h8H,3-7H2,1-2H3,(H,21,22)", "smiles": "CCCCC(CC)COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(O)=O"}, {"compound_id": 3240624, "pref_name": "DOTRIACONTANE", "inchikey": "QHMGJGNTMQDRQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3", "smiles": "C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3216910, "pref_name": "4,6-DICHLORO-5-METHOXYPYRIMIDINE", "inchikey": "IJQIGKLDBGKSNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4Cl2N2O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3", "smiles": "COc1c(Cl)ncnc1Cl"}, {"compound_id": 3245891, "pref_name": "1-HYDROXYANTHRAQUINONE", "inchikey": "BTLXPCBPYBNQNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H", "smiles": "Oc1cccc2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3236629, "pref_name": "2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, 1-ACETATE, (2Z)-", "inchikey": "HIGQPQRQIQDZMP-FLIBITNWSA-N", "inchi": "InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-", "smiles": "CC(C)=CCCC(C)=C/COC(C)=O"}, {"compound_id": 3220013, "pref_name": "5-BROMO-4-CHLORO-2-PHENYLPYRIDAZIN-3(2H)-ONE", "inchikey": "DKQRNDGOJIYNOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6BrClN2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H", "smiles": "Clc1c(Br)cnn(c2ccccc2)c1=O"}, {"compound_id": 3216590, "pref_name": "DIDOCOSYL GLUTARATE", "inchikey": "QUDHBLCQVPDDJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H96O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46-52-48(50)44-43-45-49(51)53-47-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3198373, "pref_name": "2-HYDROXY-3-(PHOSPHONOOXY)PROPYL LAURATE", "inchikey": "STTKJLVEXMKLNA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)", "smiles": "O=C(OCC(O)COP(=O)(O)O)CCCCCCCCCCC"}, {"compound_id": 3454688, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((3-(PROP-2-YNYLOXY)PHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "RGXBJTRVWPSFQT-ZBJSNUHESA-N", "inchi": "InChI=1S/C20H20N2O4/c1-4-12-25-16-9-7-10-17(13-16)26-14-15-8-5-6-11-18(15)19(22-24-3)20(23)21-2/h1,5-11,13H,12,14H2,2-3H3,(H,21,23)/b22-19+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(OCC#C)c2"}, {"compound_id": 3224567, "pref_name": "SALMEFAMOL", "inchikey": "VPMWDFRZSIMDKW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3", "smiles": "OC1=CC=C(C=C1CO)C(O)CNC(C)CC2=CC=C(OC)C=C2"}, {"compound_id": 3258119, "pref_name": "MOLINATE", "inchikey": "DEDOPGXGGQYYMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3", "smiles": "CCSC(=O)N1CCCCCC1"}, {"compound_id": 3442595, "pref_name": "(Z)-METHYL 4-((5-((3-(BIPHENYL-4-YLMETHYL)-1-BUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-2-BUTYL-1H-IMIDAZOL-1-YL)METHYL)BENZOATE", "inchikey": "SRUBXTRGFFHAOS-SNCSUOKWSA-N", "inchi": "InChI=1S/C37H40N4O4/c1-4-6-13-34-38-24-32(40(34)25-27-16-20-31(21-17-27)36(43)45-3)23-33-35(42)39(22-7-5-2)37(44)41(33)26-28-14-18-30(19-15-28)29-11-9-8-10-12-29/h8-12,14-21,23-24H,4-7,13,22,25-26H2,1-3H3/b33-23-", "smiles": "CCCCN1C(=O)N(Cc2ccc(cc2)c3ccccc3)\\C(=C/c4cnc(CCCC)n4Cc5ccc(cc5)C(=O)OC)\\C1=O"}, {"compound_id": 3444054, "pref_name": "3BETA-HYDROXY-16ALPHA-(4-CHLORO PHENYLAMINO)-PREGN-5-EN-20-ONE", "inchikey": "VGBWFMYVPWTXFV-GYPWENPHSA-N", "inchi": "InChI=1S/C27H36ClNO2/c1-16(30)25-24(29-19-7-5-18(28)6-8-19)15-23-21-9-4-17-14-20(31)10-12-26(17,2)22(21)11-13-27(23,25)3/h4-8,20-25,29,31H,9-15H2,1-3H3/t20-,21+,22-,23-,24+,25-,26-,27-/m0/s1", "smiles": "CC(=O)[C@H]1[C@@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)Nc5ccc(Cl)cc5"}, {"compound_id": 3262307, "pref_name": "CYTOSPORONE B", "inchikey": "UVVWQQKSNZLUQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3", "smiles": "CCCCCCCC(=O)C1=C(C=C(C=C1CC(=O)OCC)O)O"}, {"compound_id": 3193221, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENEDIMETHYLAMINE", "inchikey": "ADDZHZUZVQDCOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N2/c13-5-9-4-10-7-1-2-8(3-7)12(10)11(9)6-14/h7-12H,1-6,13-14H2", "smiles": "NCC1CC2C3CCC(C3)C2C1CN"}, {"compound_id": 3195888, "pref_name": "NONYLPHENOL POLYETHYLENE GLYCOL ETHER", "inchikey": "TWIMUEGVLWNOMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H48O7/c1-2-3-4-5-6-7-8-11-26-12-9-10-13-27(26)34-25-24-33-23-22-32-21-20-31-19-18-30-17-16-29-15-14-28/h9-10,12-13,28H,2-8,11,14-25H2,1H3", "smiles": "CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3231089, "pref_name": "BETA-ARTESUNATE", "inchikey": "FIHJKUPKCHIPAT-NKHDUEHSSA-N", "inchi": "InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18-,19-/m1/s1", "smiles": "C[C@H]1CC[C@H]2[C@H](C)[C@H](OC(=O)CCC(=O)O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4"}, {"compound_id": 3458323, "pref_name": "1-(2-METHOXYETHOXY)-5-METHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "SNPQXNUZQRSBRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4S/c1-10-12(17)15-14(18)16(20-9-8-19-2)13(10)21-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,17,18)", "smiles": "COCCON1C(=O)NC(=O)C(=C1Sc2ccccc2)C"}, {"compound_id": 2127278, "pref_name": "MAGNESIUM GLUCONATE", "inchikey": "HJWFTNWQKDPLAS-SYAJEJNSSA-L", "inchi": "InChI=1S/2C6H12O7.Mg.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-;;;/m11.../s1", "smiles": "O.O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Mg+2]"}, {"compound_id": 3216280, "pref_name": "1,1'-(3-BROMOPROPYLIDENE)BISBENZENE", "inchikey": "SLHSRCBFPHCSGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15Br/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2", "smiles": "BrCCC(c1ccccc1)c1ccccc1"}, {"compound_id": 3238502, "pref_name": "DIMETHYL 4,4'-(1,2-ETHANEDIYLBIS(OXY))BIS(3,5-DICHLOROBENZOATE)", "inchikey": "SEJHPENBJIHBLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl4O6/c1-25-17(23)9-5-11(19)15(12(20)6-9)27-3-4-28-16-13(21)7-10(8-14(16)22)18(24)26-2/h5-8H,3-4H2,1-2H3", "smiles": "COC(=O)c1cc(Cl)c(OCCOc2c(Cl)cc(cc2Cl)C(=O)OC)c(Cl)c1"}, {"compound_id": 3258713, "pref_name": "4,4'-DIMETHYLBIPHENYL", "inchikey": "RZTDESRVPFKCBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-10H,1-2H3", "smiles": "Cc1ccc(cc1)c1ccc(C)cc1"}, {"compound_id": 3442803, "pref_name": "5-CHLORO-2-(3-METHYLTHIOPHEN-2-YL)BENZO[D]OXAZOLE", "inchikey": "FKEGONFWFUGFGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNOS/c1-7-4-5-16-11(7)12-14-9-6-8(13)2-3-10(9)15-12/h2-6H,1H3", "smiles": "Cc1ccsc1c2oc3ccc(Cl)cc3n2"}, {"compound_id": 3438491, "pref_name": "2-(4-CHLOROBENZYL)-6-(4-BROMOPHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "XXLDQZXCUNAXEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5BrClN3S/c11-7-3-1-6(2-4-7)8-5-15-10(13-8)16-9(12)14-15/h1-5H", "smiles": "Clc1nn2cc(nc2s1)c3ccc(Br)cc3"}, {"compound_id": 2124029, "pref_name": "FLUPHENAZINE HYDROCHLORIDE", "inchikey": "MBHNWCYEGXQEIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26F3N3OS.2ClH/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29;;/h1-2,4-7,16,29H,3,8-15H2;2*1H", "smiles": "Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"}, {"compound_id": 3453441, "pref_name": "N-HEXADECYLCINNAMAMIDE", "inchikey": "ALWFJQMBWASSLV-QURGRASLSA-N", "inchi": "InChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-26-25(27)22-21-24-19-16-15-17-20-24/h15-17,19-22H,2-14,18,23H2,1H3,(H,26,27)/b22-21+", "smiles": "CCCCCCCCCCCCCCCCNC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3253436, "pref_name": "ADIPIC DIALDEHYDE", "inchikey": "UMHJEEQLYBKSAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2", "smiles": "O=CCCCCC=O"}, {"compound_id": 3245563, "pref_name": "9,10-ANTHRACENEDIONE, 2-PENTYL-", "inchikey": "UMWZLYTVXQBTTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O2/c1-2-3-4-7-13-10-11-16-17(12-13)19(21)15-9-6-5-8-14(15)18(16)20/h5-6,8-12H,2-4,7H2,1H3", "smiles": "CCCCCc1cc2c(cc1)C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3214250, "pref_name": "CARBAMOTHIOIC ACID, 2-PROPENYL-, O-(2-METHYLPROPYL) ESTER", "inchikey": "QZIXRDNEWUYYCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NOS/c1-4-5-9-8(11)10-6-7(2)3/h4,7H,1,5-6H2,2-3H3,(H,9,11)", "smiles": "CC(C)COC(=S)NCC=C"}, {"compound_id": 3194097, "pref_name": "QUINO[2,3-B]ACRIDINE-7,14-DIONE, 5,6,12,13-TETRAHYDRO-", "inchikey": "SNDAOXYSCAWUFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O2/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24/h1-8H,9-10H2,(H,21,23)(H,22,24)", "smiles": "O=c1c2c(Cc3c(C2)[nH]c2c(cccc2)c3=O)[nH]c2c1cccc2"}, {"compound_id": 3214738, "pref_name": "CHEIROTOXIN", "inchikey": "CAYUJEAJKPLCAV-XXCZCDTISA-N", "inchi": "InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+/m1/s1", "smiles": "C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O"}, {"compound_id": 3446910, "pref_name": "RS-TRANS-4-BROMO-N-(4-CHLOROBENZYL)-N-ISOBUTYLDODEC-2-ENAMIDE", "inchikey": "YRBRRRYWFFTCHH-DTQAZKPQSA-N", "inchi": "InChI=1S/C23H35BrClNO/c1-4-5-6-7-8-9-10-21(24)13-16-23(27)26(17-19(2)3)18-20-11-14-22(25)15-12-20/h11-16,19,21H,4-10,17-18H2,1-3H3/b16-13+", "smiles": "CCCCCCCCC(Br)\\C=C\\C(=O)N(CC(C)C)Cc1ccc(Cl)cc1"}, {"compound_id": 3232433, "pref_name": "5-[1-METHYL-2-(THIAZOLIDIN-2-YLIDEN)ETHYLIDEN]-4-OXO-2-THIOXOTHIAZOLIDIN-3-ACETIC ACID", "inchikey": "XVUGKIXCNARGQF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O3S3/c1-6(4-7-12-2-3-18-7)9-10(16)13(5-8(14)15)11(17)19-9/h4,12H,2-3,5H2,1H3,(H,14,15)", "smiles": "O=C(O)CN1C(=O)C(SC1=S)=C(C=C2SCCN2)C"}, {"compound_id": 2323912, "pref_name": "PINOMETOSTAT", "inchikey": "LXFOLMYKSYSZQS-LURJZOHASA-N", "inchi": "InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1", "smiles": "CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1"}, {"compound_id": 3234266, "pref_name": "17-BROMO-9\u00df,11\u00df-EPOXY-6\u00df-FLUORO-21-HYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "AHRBEUCKLPVLDF-JPEOZNMXSA-N", "inchi": "InChI=1/C22H26BrFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)22(14)18(28-22)9-20(13,3)21(11,23)17(27)10-25/h4-5,7,11,13-14,16,18,25H,6,8-10H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(Br)(C(=O)CO)C4(C)CC5OC532)C"}, {"compound_id": 3248856, "pref_name": "DIPHOSPHORIC ACID", "inchikey": "XPPKVPWEQAFLFU-UHFFFAOYSA-N", "inchi": "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)", "smiles": "[NH4+].[Mn+3].[O-][P]([O-])(=O)O[P]([O-])([O-])=O"}, {"compound_id": 3257800, "pref_name": "4,4'-[IMINOBIS[4,1-PHENYLENE(1-METHYLETHYLIDENE)]]BISPHENOL", "inchikey": "ZCCBXDNTCAADDD-UHFFFAOYSA-N", "inchi": "InChI=1/C30H31NO2/c1-29(2,23-9-17-27(32)18-10-23)21-5-13-25(14-6-21)31-26-15-7-22(8-16-26)30(3,4)24-11-19-28(33)20-12-24/h5-20,31-33H,1-4H3", "smiles": "OC1=CC=C(C=C1)C(C2=CC=C(C=C2)NC3=CC=C(C=C3)C(C4=CC=C(O)C=C4)(C)C)(C)C"}, {"compound_id": 3456178, "pref_name": "N-(2-BROMOPYRIDIN-4-YL)-1-PHENYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "OXPZHWKRFAHAJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10BrF3N4O/c17-13-8-10(6-7-21-13)22-15(25)12-9-24(11-4-2-1-3-5-11)23-14(12)16(18,19)20/h1-9H,(H,21,22,25)", "smiles": "FC(F)(F)c1nn(cc1C(=O)Nc2ccnc(Br)c2)c3ccccc3"}, {"compound_id": 3219714, "pref_name": "N-(3-HYDROXYPROPYL)-2-(ISOPROPYL)-5-METHYLCYCLOHEXANECARBOXAMIDE", "inchikey": "VBXWUOYNNYFRAX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27NO2/c1-10(2)12-6-5-11(3)9-13(12)14(17)15-7-4-8-16/h10-13,16H,4-9H2,1-3H3,(H,15,17)", "smiles": "O=C(NCCCO)C1CC(C)CCC1C(C)C"}, {"compound_id": 3214432, "pref_name": "METHYLDIBROMOGLUTARONITRILE", "inchikey": "TZRCUJQTBXZZIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Br2N2/c1-6(8,4-10)5(7)2-3-9/h5H,2H2,1H3", "smiles": "CC(C#N)(C(CC#N)Br)Br"}, {"compound_id": 3193232, "pref_name": "2-FLUOROETHANOL", "inchikey": "GGDYAKVUZMZKRV-UHFFFAOYSA-N", "inchi": "InChI=1/C2H5FO/c3-1-2-4/h4H,1-2H2", "smiles": "FCCO"}, {"compound_id": 3434427, "pref_name": "CARABRYL 3-METHOXYBENZOATE", "inchikey": "HAYDLFCUSAEJCC-SEEHDLRDSA-N", "inchi": "InChI=1S/C23H28O5/c1-13(27-22(25)15-6-5-7-16(10-15)26-4)8-9-18-19-11-17-14(2)21(24)28-20(17)12-23(18,19)3/h5-7,10,13,17-20H,2,8-9,11-12H2,1,3-4H3/t13?,17-,18?,19+,20-,23-/m1/s1", "smiles": "COc1cccc(c1)C(=O)OC(C)CCC2[C@@H]3C[C@H]4[C@@H](C[C@]23C)OC(=O)C4=C"}, {"compound_id": 2126425, "pref_name": "DEQUALINIUM CHLORIDE", "inchikey": "LTNZEXKYNRNOGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H", "smiles": "Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-]"}, {"compound_id": 3430492, "pref_name": "2-NONANOL", "inchikey": "NGDNVOAEIVQRFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3", "smiles": "CCCCCCCC(C)O"}, {"compound_id": 3214832, "pref_name": "N-[2-[[2-HYDROXY-3-[4-(PHENYLMETHOXY)PHENOXY]PROPYL]AMINO]ETHYL]MORPHOLINE-4-CARBOXAMIDE", "inchikey": "DINWMSNRUNFXQT-UHFFFAOYSA-N", "inchi": "InChI=1/C23H31N3O5/c27-20(16-24-10-11-25-23(28)26-12-14-29-15-13-26)18-31-22-8-6-21(7-9-22)30-17-19-4-2-1-3-5-19/h1-9,20,24,27H,10-18H2,(H,25,28)", "smiles": "O=C(NCCNCC(O)COC1=CC=C(OCC=2C=CC=CC2)C=C1)N3CCOCC3"}, {"compound_id": 3428149, "pref_name": "N-(3-((1H-IMIDAZOL-4-YL)METHYL)PHENYL)ETHANESULFONAMIDE ", "inchikey": "ROUIPNDCVDWYEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,8-9,15H,2,7H2,1H3,(H,13,14)", "smiles": "CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1"}, {"compound_id": 3431373, "pref_name": "3-(4-FLUOROPHENYL)-N-(2-HYDROXYETHYL)ACRYLAMIDE ", "inchikey": "HTMGPXQJCMZUHF-ZZXKWVIFSA-N", "inchi": "InChI=1S/C11H12FNO2/c12-10-4-1-9(2-5-10)3-6-11(15)13-7-8-14/h1-6,14H,7-8H2,(H,13,15)/b6-3+", "smiles": "OCCNC(=O)\\C=C\\c1ccc(F)cc1"}, {"compound_id": 3448386, "pref_name": "S,S'-[2-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]BIS(O-ETHYLTHIOCARBONATE)HYDROGEN OXALATE", "inchikey": "OHEQEKSRMILGGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO2S2.C2H2O4/c1-5-11(14)16-8-10(7-13(3)4)9-17-12(15)6-2;3-1(4)2(5)6/h10H,5-9H2,1-4H3;(H,3,4)(H,5,6)", "smiles": "CCC(=O)SCC(CSC(=O)CC)CN(C)C.OC(=O)C(=O)O"}, {"compound_id": 3240956, "pref_name": "BUTYL 2-CHLOROACRYLATE", "inchikey": "JJFAJTXZGDAWTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11ClO2/c1-3-4-5-10-7(9)6(2)8/h2-5H2,1H3", "smiles": "CCCCOC(=O)C(=C)Cl"}, {"compound_id": 3428275, "pref_name": "2-(4-METHYL-BENZYL)-NAPHTHALEN-1-OL ", "inchikey": "NNWJRURPRFDYDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O/c1-13-6-8-14(9-7-13)12-16-11-10-15-4-2-3-5-17(15)18(16)19/h2-11,19H,12H2,1H3", "smiles": "Cc1ccc(Cc2ccc3ccccc3c2O)cc1"}, {"compound_id": 3443143, "pref_name": "ETHYL 4-(4-(3-(2-CHLORO-6-FLUOROPHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "SSHKLKCXHFAMFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClFN4O2S2/c1-3-29-19(28)16-11(2)24-20(30)26-17(16)12-7-9-13(10-8-12)25-21(31)27-18-14(22)5-4-6-15(18)23/h4-10,17H,3H2,1-2H3,(H2,24,26,30)(H2,25,27,31)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3c(F)cccc3Cl)cc2"}, {"compound_id": 3248253, "pref_name": "LOXORIBINE", "inchikey": "FWGLCIXJKZJCGH-AJPXHITESA-N", "inchi": "InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5-8,11,19-21H,1,3-4H2,(H2,14,16,22)/t5-,6?,7-,8-,11-/m1/s1", "smiles": "NC1=NC(=O)C2=C(N1)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N2CC=C"}, {"compound_id": 3212907, "pref_name": "3-ETHYLHEXAN-3-OL", "inchikey": "WNDLTOTUHMHNOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-4-7-8(9,5-2)6-3/h9H,4-7H2,1-3H3", "smiles": "CCCC(O)(CC)CC"}, {"compound_id": 3246457, "pref_name": "TETRAKIS(3-METHYLPHENYL) ORTHOSILICATE", "inchikey": "RBFQPMLNHAHWCT-UHFFFAOYSA-N", "inchi": "InChI=1/C28H28O4Si/c1-21-9-5-13-25(17-21)29-33(30-26-14-6-10-22(2)18-26,31-27-15-7-11-23(3)19-27)32-28-16-8-12-24(4)20-28/h5-20H,1-4H3", "smiles": "O(C1=CC=CC(=C1)C)[Si](OC2=CC=CC(=C2)C)(OC3=CC=CC(=C3)C)OC4=CC=CC(=C4)C"}, {"compound_id": 3233255, "pref_name": "2-AMINO-5-METHYLBENZOIC ACID", "inchikey": "NBUUUJWWOARGNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)", "smiles": "Cc1cc(C(=O)O)c(N)cc1"}, {"compound_id": 3458062, "pref_name": "2-[4'-(1H-IMIDAZOL-1-YL-METHYL)BIPHENYL-2-YL]-5-METHYL-1,3,4-OXADIAZOLE", "inchikey": "YVKCZDCEMOSYCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O/c1-14-21-22-19(24-14)18-5-3-2-4-17(18)16-8-6-15(7-9-16)12-23-11-10-20-13-23/h2-11,13H,12H2,1H3", "smiles": "Cc1oc(nn1)c2ccccc2c3ccc(Cn4ccnc4)cc3"}, {"compound_id": 3226163, "pref_name": "OCTADECENYLSUCCINIC ACID", "inchikey": "GYTGJCPXNGAJFT-UHFFFAOYSA-N", "inchi": "InChI=1/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24/h17-18,20H,2-16,19H2,1H3,(H,23,24)(H,25,26)", "smiles": "O=C(O)CC(C=CCCCCCCCCCCCCCCCC)C(=O)O"}, {"compound_id": 3431138, "pref_name": "1-(4-METHOXYPHENYL)-3-(3-OXO-1,3-DIHYDROISOBENZOFURAN-5-YL)THIOUREA ", "inchikey": "ZMLXCGAZYCAXJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O3S/c1-20-13-6-4-11(5-7-13)17-16(22)18-12-3-2-10-9-21-15(19)14(10)8-12/h2-8H,9H2,1H3,(H2,17,18,22)", "smiles": "COc1ccc(NC(=S)Nc2ccc3COC(=O)c3c2)cc1"}, {"compound_id": 3446057, "pref_name": "(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(3-BENZYL-1-(4-METHOXYPHENETHYL)UREIDO)-3-PHENYLPROPANAMIDE", "inchikey": "QQHCMSOAGSGJIX-QGQOMJOASA-N", "inchi": "InChI=1S/C37H46N4O8/c1-37(2)48-33-32(46-4)31(47-35(33)49-37)28(22-30(38)42)40-34(43)29(21-25-11-7-5-8-12-25)41(20-19-24-15-17-27(45-3)18-16-24)36(44)39-23-26-13-9-6-10-14-26/h5-18,28-29,31-33,35H,19-23H2,1-4H3,(H2,38,42)(H,39,44)(H,40,43)/t28-,29-,31-,32+,33-,35-/m0/s1", "smiles": "CO[C@@H]1[C@@H](O[C@H]2OC(C)(C)O[C@@H]12)[C@H](CC(=O)N)NC(=O)[C@H](Cc3ccccc3)N(CCc4ccc(OC)cc4)C(=O)NCc5ccccc5"}, {"compound_id": 3440326, "pref_name": "(E)-METHYL 2-(2-((3-(1-ACETYL-5-(3-FLUOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "LDNWTMMGMSLAHP-NLRVBDNBSA-N", "inchi": "InChI=1S/C29H27FN2O5/c1-19(33)32-28(21-10-6-11-23(30)14-21)16-27(31-32)20-9-7-12-24(15-20)37-17-22-8-4-5-13-25(22)26(18-35-2)29(34)36-3/h4-15,18,28H,16-17H2,1-3H3/b26-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C3=NN(C(C3)c4cccc(F)c4)C(=O)C"}, {"compound_id": 3211038, "pref_name": "ACETIC ACID, FLUORO-, METHYL ESTER", "inchikey": "RJBYSQHLLIHSLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5FO2/c1-6-3(5)2-4/h2H2,1H3", "smiles": "COC(=O)CF"}, {"compound_id": 2320095, "pref_name": "ANABASEINE", "inchikey": "AUBPMADJYNSPOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2", "smiles": "c1cncc(C2=NCCCC2)c1"}, {"compound_id": 3459864, "pref_name": "5-(4-CHLOROPHENYL)-2-(2,4-DICHLOROBENZYLIDENE)-7-METHYL-3-OXO-2,3-DIHYDRO-5HTHIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLICACID(4-FLUOROPHENYL)AMIDE", "inchikey": "UIWTVVGFKVNTLV-WSDLNYQXSA-N", "inchi": "InChI=1S/C27H17Cl3FN3O2S/c1-14-23(25(35)33-20-10-8-19(31)9-11-20)24(15-2-5-17(28)6-3-15)34-26(36)22(37-27(34)32-14)12-16-4-7-18(29)13-21(16)30/h2-13,24H,1H3,(H,33,35)/b22-12+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccc(Cl)cc3Cl)\\C2=O)c4ccc(Cl)cc4)C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3214782, "pref_name": "GASTRODIN", "inchikey": "PUQSUZTXKPLAPR-UJPOAAIJSA-N", "inchi": "InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3198691, "pref_name": "ETHYL (1)-2-(4-CHLORO-2-METHYLPHENOXY)PROPIONATE", "inchikey": "QOOFWHJIVSELIO-VIFPVBQESA-N", "inchi": "InChI=1S/C12H15ClO3/c1-4-15-12(14)9(3)16-11-6-5-10(13)7-8(11)2/h5-7,9H,4H2,1-3H3/t9-/m0/s1", "smiles": "CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C"}, {"compound_id": 3453891, "pref_name": "1-BENZYL-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "GQKSLTOOURUGKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F2N2/c17-13-7-4-8-14(18)15(13)16-19-9-10-20(16)11-12-5-2-1-3-6-12/h1-8H,9-11H2", "smiles": "Fc1cccc(F)c1C2=NCCN2Cc3ccccc3"}, {"compound_id": 3439112, "pref_name": "5-(2,4-DIMETHOXYPHENYL)-1,4-DIPHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER", "inchikey": "UMTFGHZVSOQFDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N2O4/c1-4-32-26(29)24-23(18-11-7-5-8-12-18)25(28(27-24)19-13-9-6-10-14-19)21-16-15-20(30-2)17-22(21)31-3/h5-17H,4H2,1-3H3", "smiles": "CCOC(=O)c1nn(c2ccccc2)c(c3ccc(OC)cc3OC)c1c4ccccc4"}, {"compound_id": 3240179, "pref_name": "SODIUM 2-[METHYL(1-OXO-9-OCTADECENYL)AMINO]ETHANESULPHONATE", "inchikey": "IZWPGJFSBABFGL-UHFFFAOYSA-M", "inchi": "InChI=1/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26;/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)CCN(C)C(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3436193, "pref_name": "6-CHLORO-2-(4-CHLOROPHENYL)-8-(MORPHOLINOMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "DDPQHLJKHVZKDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17Cl2NO3/c21-15-3-1-13(2-4-15)19-11-18(24)17-10-16(22)9-14(20(17)26-19)12-23-5-7-25-8-6-23/h1-4,9-11H,5-8,12H2", "smiles": "Clc1ccc(cc1)C2=CC(=O)c3cc(Cl)cc(CN4CCOCC4)c3O2"}, {"compound_id": 3198264, "pref_name": "3,3-DIMETHYL-5-OXOVALERIC ACID", "inchikey": "CIBRWFVOWKXEFX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O3/c1-7(2,3-4-8)5-6(9)10/h4H,3,5H2,1-2H3,(H,9,10)", "smiles": "O=CCC(C)(C)CC(=O)O"}, {"compound_id": 3453008, "pref_name": "(R/S)4-(4-BROMOPHENYL)-2-{2-HYDROXY-3-[4-(4-METHOXYPHENYL)PIPERAZIN-1-YL]PROPYL}-PHTHALAZIN-1(2H)-ONE", "inchikey": "KOEATCGVPBVHIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29BrN4O3/c1-36-24-12-10-22(11-13-24)32-16-14-31(15-17-32)18-23(34)19-33-28(35)26-5-3-2-4-25(26)27(30-33)20-6-8-21(29)9-7-20/h2-13,23,34H,14-19H2,1H3", "smiles": "COc1ccc(cc1)N2CCN(CC(O)CN3N=C(c4ccc(Br)cc4)c5ccccc5C3=O)CC2"}, {"compound_id": 3214285, "pref_name": "TAZETTINE", "inchikey": "YLWAQARRNQVEHD-PBZHRCKQSA-N", "inchi": "InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1", "smiles": "CO[C@H]1C[C@@H]2N(C)C[C@@]3(O)OCC4=CC5=C(OCO5)C=C4[C@@]23C=C1"}, {"compound_id": 3218994, "pref_name": "BENZYLDIMETHYL[2-[2-[4-(1,1,3,3-TETRAMETHYLBUTYL)TOLYLOXY]ETHOXY]ETHYL]AMMONIUM HYDROXIDE", "inchikey": "UQOOPIMXBSPVJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1", "smiles": "[OH-].Cc1cc(ccc1OCCOCC[N+](C)(C)Cc2ccccc2)C(C)(C)CC(C)(C)C"}, {"compound_id": 3431561, "pref_name": "5-((3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE ", "inchikey": "XRSPZHGMGXNSKE-YBEGLDIGSA-N", "inchi": "InChI=1S/C19H12ClN3O2S/c20-14-8-6-12(7-9-14)17-13(10-16-18(24)21-19(25)26-16)11-23(22-17)15-4-2-1-3-5-15/h1-11H,(H,21,24,25)/b16-10-", "smiles": "Clc1ccc(cc1)c2nn(cc2\\C=C\\3/SC(=O)NC3=O)c4ccccc4"}, {"compound_id": 3227837, "pref_name": "3-THIAZOLIDINEACETIC ACID, 5-[1-METHYL-2-(3-METHYL-2-THIAZOLIDINYLIDENE)ETHYLIDENE]-4-OXO-2-THIOXO-", "inchikey": "LNKNWPNGZMWPFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O3S3/c1-7(5-8-13(2)3-4-19-8)10-11(17)14(6-9(15)16)12(18)20-10/h5H,3-4,6H2,1-2H3,(H,15,16)/b8-5+,10-7-", "smiles": "CN1CCS/C/1=C/C(=C/1SC(=S)N(CC(=O)O)C1=O)/C"}, {"compound_id": 3212381, "pref_name": "HYDRASTINE", "inchikey": "JZUTXVTYJDCMDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3", "smiles": "COc1ccc2C(OC(=O)c2c1OC)C1N(C)CCc2cc3OCOc3cc12"}, {"compound_id": 3236898, "pref_name": "C.I. PIGMENT YELLOW 181", "inchikey": "PXMLTVJEYHGPEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N7O5/c1-13(33)21(24(36)28-18-10-11-19-20(12-18)30-25(37)29-19)32-31-17-8-4-15(5-9-17)23(35)27-16-6-2-14(3-7-16)22(26)34/h2-12,21H,1H3,(H2,26,34)(H,27,35)(H,28,36)(H2,29,30,37)", "smiles": "CC(=O)C(N=Nc1ccc(cc1)C(=O)Nc1ccc(cc1)C(N)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1"}, {"compound_id": 3256180, "pref_name": "P-CUMYLPHENYL ACRYLATE", "inchikey": "LXSJHLYEDBJAGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O2/c1-4-17(19)20-16-12-10-15(11-13-16)18(2,3)14-8-6-5-7-9-14/h4-13H,1H2,2-3H3", "smiles": "CC(C)(c1ccccc1)c1ccc(OC(=O)C=C)cc1"}, {"compound_id": 3241439, "pref_name": "1,1-DIETHOXY-2-HEXYL-3-PHENYL-2-PROPENE", "inchikey": "QOUAYQKASAQPJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O2/c1-4-7-8-12-15-18(19(20-5-2)21-6-3)16-17-13-10-9-11-14-17/h9-11,13-14,16,19H,4-8,12,15H2,1-3H3/b18-16+", "smiles": "CCCCCC/C(=Cc1ccccc1)/C(OCC)OCC"}, {"compound_id": 3446545, "pref_name": "3-CHLORO-N-(3-(2-CHLOROETHOXY)-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "VVLULJUODXYIKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl2F6N4O5/c16-1-2-32-12-7(15(21,22)23)4-9(26(28)29)10(11(12)27(30)31)25-13-8(17)3-6(5-24-13)14(18,19)20/h3-5H,1-2H2,(H,24,25)", "smiles": "[O-][N+](=O)c1cc(c(OCCCl)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3194072, "pref_name": "2-AMINO-N-ETHYL-5-NITRO-N-PHENYLBENZENESULPHONAMIDE", "inchikey": "AGSWRZMLPKYDNM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15N3O4S/c1-2-16(11-6-4-3-5-7-11)22(20,21)14-10-12(17(18)19)8-9-13(14)15/h3-10H,2,15H2,1H3", "smiles": "O=[N+]([O-])C1=CC=C(N)C(=C1)S(=O)(=O)N(C=2C=CC=CC2)CC"}, {"compound_id": 3259835, "pref_name": "2-(3-FLUOROPHENYL)-5-PHENYLOXAZOLE", "inchikey": "JZLKUOILTZUDBI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10FNO/c16-13-8-4-7-12(9-13)15-17-10-14(18-15)11-5-2-1-3-6-11/h1-10H", "smiles": "FC1=CC=CC(=C1)C2=NC=C(O2)C=3C=CC=CC3"}, {"compound_id": 3440458, "pref_name": "(E)-METHYL 2-(2-(((5-(2,4-DICHLOROPHENOXY)-1,3-DIMETHYL-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "DFKOZTYGQHJJQT-NSZYIJDTSA-N", "inchi": "InChI=1S/C23H22Cl2N4O5/c1-14-18(22(29(2)27-14)34-20-10-9-16(24)11-19(20)25)12-26-33-13-15-7-5-6-8-17(15)21(28-32-4)23(30)31-3/h5-12H,13H2,1-4H3/b26-12+,28-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C\\c2c(C)nn(C)c2Oc3ccc(Cl)cc3Cl"}, {"compound_id": 2318727, "pref_name": "MAVATREP", "inchikey": "ORDHXXHTBUZRCN-NTEUORMPSA-N", "inchi": "InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+", "smiles": "CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(F)(F)F)cc3)nc2c1"}, {"compound_id": 3449644, "pref_name": "7-BETA-NOMILOL", "inchikey": "JHXDAMNEEJVMEL-CCDZRAHVSA-N", "inchi": "InChI=1S/C28H36O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-19,21-22,30H,7,9,11-12H2,1-6H3/t16-,17+,18+,19+,21-,22-,25+,26-,27+,28-/m1/s1", "smiles": "CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]345)c6cocc6)[C@@]12C"}, {"compound_id": 3233274, "pref_name": "CLEFAMIDE", "inchikey": "ODCUSWJXZDHLKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2", "smiles": "OCCN(Cc1ccc(Oc2ccc(cc2)N(=O)=O)cc1)C(=O)C(Cl)Cl"}, {"compound_id": 3123050, "pref_name": "PF-06952229", "inchikey": "IPBLCOKXDQHSQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24ClFN4O3/c1-13(2)17-10-27-21(16-7-14(24)3-4-19(16)25)8-22(17)29-20-5-6-26-9-18(20)23(32)28-15(11-30)12-31/h3-10,13,15,30-31H,11-12H2,1-2H3,(H,28,32)(H,26,27,29)", "smiles": "CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC(CO)CO"}, {"compound_id": 3433057, "pref_name": "TALATISAMINE", "inchikey": "BDCURAWBZJMFIK-FLDLCTCNSA-N", "inchi": "InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1", "smiles": "CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14"}, {"compound_id": 3200421, "pref_name": "ISEPAMICIN", "inchikey": "UDIIBEDMEYAVNG-ZKFPOVNWSA-N", "inchi": "InChI=1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/t7-,8+,9-,10+,11+,12-,13+,14-,15+,16+,17-,18+,20+,21+,22-/m0/s1", "smiles": "C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N)NC(=O)C(CN)O)O"}, {"compound_id": 3453913, "pref_name": "METHYL 2-(3-((2-CHLOROPHENOXY)METHYL)PHENYL)-2-METHOXYACETATE", "inchikey": "MKFIFTDFEJVODP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClO4/c1-20-16(17(19)21-2)13-7-5-6-12(10-13)11-22-15-9-4-3-8-14(15)18/h3-10,16H,11H2,1-2H3", "smiles": "COC(C(=O)OC)c1cccc(COc2ccccc2Cl)c1"}, {"compound_id": 3240192, "pref_name": "2-NITRO-4-TOLUONITRILE", "inchikey": "QGBSLPHQCUIZKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)8(4-6)10(11)12/h2-4H,1H3", "smiles": "Cc1ccc(C#N)c(c1)[N+](=O)[O-]"}, {"compound_id": 3251395, "pref_name": "2,2-BIS(HYDROXYMETHYL)BUTYL METHACRYLATE", "inchikey": "HGOUNPXIJSDIKV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O4/c1-4-10(5-11,6-12)7-14-9(13)8(2)3/h11-12H,2,4-7H2,1,3H3", "smiles": "O=C(OCC(CO)(CO)CC)C(=C)C"}, {"compound_id": 3196951, "pref_name": "OCTANE-2,4-DIONE", "inchikey": "GJYXGIIWJFZCLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-4-5-8(10)6-7(2)9/h3-6H2,1-2H3", "smiles": "CCCCC(=O)CC(=O)C"}, {"compound_id": 3456237, "pref_name": "2-AMINO-6-(3-METHYLPENTAN-3-YL)-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "ZWQLJIJCCTUNLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3/c1-4-16(3,5-2)9-6-7-11-10(8-9)13(19)12(14(17)20)15(18)21-11/h6-8H,4-5,18H2,1-3H3,(H2,17,20)", "smiles": "CCC(C)(CC)c1ccc2OC(=C(C(=O)N)C(=O)c2c1)N"}, {"compound_id": 3258050, "pref_name": "RANITIDINE TP 53 (NEG)", "inchikey": "CSBKVBOESJZNHL-UXBLZVDNSA-M", "inchi": "InChI=1S/C11H15N3O5S/c1-12-10(6-14(17)18)13-4-5-20-7-8-2-3-9(19-8)11(15)16/h2-3,6,12-13H,4-5,7H2,1H3,(H,15,16)/p-1/b10-6+", "smiles": "CNC(NCCSCC1=CC=C(O1)C([O-])=O)=C/[N+]([O-])=O"}, {"compound_id": 3248432, "pref_name": "FURFURYL 3-MERCAPTOPROPIONATE", "inchikey": "XUNHWOASMZRMOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3S/c9-8(3-5-12)11-6-7-2-1-4-10-7/h1-2,4,12H,3,5-6H2", "smiles": "SCCC(=O)OCc1ccco1"}, {"compound_id": 3230035, "pref_name": "1,2,3,4-TETRAHYDRONAPHTHALENE-1,5-DIOL", "inchikey": "MYIDTCFDQGAVFL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1,3,5,10-12H,2,4,6H2", "smiles": "OC1=CC=CC2=C1CCCC2O"}, {"compound_id": 3219447, "pref_name": "3-[BUTYL[4-[(6-NITRO-2-BENZOTHIAZOLYL)AZO]PHENYL]AMINO]PROPIONONITRILE", "inchikey": "BDHHMEVHKNSMLP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N6O2S/c1-2-3-12-25(13-4-11-21)16-7-5-15(6-8-16)23-24-20-22-18-10-9-17(26(27)28)14-19(18)29-20/h5-10,14H,2-4,12-13H2,1H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=NC=3C=CC(=CC3S2)[N+](=O)[O-])C=C1)CCCC"}, {"compound_id": 3427569, "pref_name": "PHENYLISOTHIOCYANATE", "inchikey": "QKFJKGMPGYROCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H", "smiles": "S=C=Nc1ccccc1"}, {"compound_id": 2318945, "pref_name": "CHLORSULFAQUINOXALINE", "inchikey": "CTSNHMQGVWXIEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)", "smiles": "Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1"}, {"compound_id": 3252264, "pref_name": "RESORCINOL, NITROSO-", "inchikey": "BJBGAAAJTDQABC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO3/c8-4-1-2-5(7-10)6(9)3-4/h1-3,8-9H", "smiles": "Oc1ccc(N=O)c(O)c1"}, {"compound_id": 3213311, "pref_name": "1-[3-METHYL-2-(3-METHYL-2-BUTENYL)-3-CYCLOHEXEN-1-YL]ETHAN-1-ONE", "inchikey": "ZHYAKXDSFODDQC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-10(2)8-9-13-11(3)6-5-7-14(13)12(4)15/h6,8,13-14H,5,7,9H2,1-4H3", "smiles": "O=C(C)C1CCC=C(C)C1CC=C(C)C"}, {"compound_id": 3444296, "pref_name": "4-METHOXYPHENYLHYDRAZONO-1H-TETRAZOL-5-YL-ACETONITRILE", "inchikey": "IDRRUTXJGFVWPM-UKTHLTGXSA-N", "inchi": "InChI=1S/C10H9N7O/c1-18-8-4-2-7(3-5-8)12-13-9(6-11)10-14-16-17-15-10/h2-5,12H,1H3,(H,14,15,16,17)/b13-9+", "smiles": "COc1ccc(N\\N=C(/C#N)\\c2nnn[nH]2)cc1"}, {"compound_id": 3431397, "pref_name": "PONASTERONE A", "inchikey": "PJYYBCXMCWDUAZ-JJJZTNILSA-N", "inchi": "InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1", "smiles": "CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3432767, "pref_name": "N-((13AS,14S)-2,3,6-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-YL)PIVALAMIDE", "inchikey": "COZXUAWZBMHRDO-BKMJKUGQSA-N", "inchi": "InChI=1S/C28H34N2O4/c1-28(2,3)27(31)29-26-22-8-7-11-30(22)15-21-17-10-9-16(32-4)12-18(17)19-13-23(33-5)24(34-6)14-20(19)25(21)26/h9-10,12-14,22,26H,7-8,11,15H2,1-6H3,(H,29,31)/t22-,26+/m0/s1", "smiles": "COc1ccc2c3CN4CCC[C@H]4[C@@H](NC(=O)C(C)(C)C)c3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3261583, "pref_name": "S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE", "inchikey": "YETXSQDQSWLLJR-JJPFLPBXSA-N", "inchi": "InChI=1S/C18H31N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h9-12,14-15,18,26-27H,1-8,19-20H2,(H2,21,22,23)/t11?,12-,14-,15-,18-/m1/s1", "smiles": "NCCCCCC(CCN)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23"}, {"compound_id": 3232340, "pref_name": "PHENOL, 2-CHLORO-4-(1,1-DIMETHYLETHYL)-", "inchikey": "PRLINSMUYJWPBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3", "smiles": "CC(C)(C)c1cc(Cl)c(O)cc1"}, {"compound_id": 3193669, "pref_name": "ACETONE O-[[[[5-[[(ISOPROPYLIDENEAMINO)OXY]CARBONYL]AMINO]-1,3,3-TRIMETHYLCYCLOHEXYL]METHYL]CARBAMOYL]OXIME", "inchikey": "ALWXSPGJVQHGED-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32N4O4/c1-12(2)21-25-16(23)19-10-15-9-18(6,8-7-14(15)5)11-20-17(24)26-22-13(3)4/h14-15H,7-11H2,1-6H3,(H,19,23)(H,20,24)", "smiles": "CC1CCC(C)(CNC(=O)ON=C(C)C)CC1CNC(=O)ON=C(C)C"}, {"compound_id": 3255207, "pref_name": "PROPANE, 2-(2-ETHOXYETHOXY)-2-METHYL-", "inchikey": "NUNQKTCKURIZQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-5-9-6-7-10-8(2,3)4/h5-7H2,1-4H3", "smiles": "CCOCCOC(C)(C)C"}, {"compound_id": 3442079, "pref_name": "N'-TERT-BUTYL-N-(2-CHLOROPHENOXYTHIO)-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "UMDROTFLAHPLPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31ClN2O3S/c1-7-21-12-14-22(15-13-21)26(32)30(28(4,5)6)31(35-34-25-11-9-8-10-24(25)29)27(33)23-17-19(2)16-20(3)18-23/h8-18H,7H2,1-6H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2ccccc2Cl)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3257011, "pref_name": "1,6-DICHLORONAPHTHALENE", "inchikey": "CEDZMDSZTVUPSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6H", "smiles": "Clc1cc2c(cc1)c(Cl)ccc2"}, {"compound_id": 3439833, "pref_name": "N-(3-((E)-3-(3-BROMO-2,4,6-TRIMETHOXYPHENYL)ACRYLOYL)PHENYL)-3-TRIFLUOROBENZAMIDE", "inchikey": "RIGHAQJNSSBJOI-ZHACJKMWSA-N", "inchi": "InChI=1S/C26H21BrF3NO5/c1-34-21-14-22(35-2)23(27)24(36-3)19(21)10-11-20(32)15-6-5-9-18(13-15)31-25(33)16-7-4-8-17(12-16)26(28,29)30/h4-14H,1-3H3,(H,31,33)/b11-10+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2cccc(NC(=O)c3cccc(c3)C(F)(F)F)c2)c(OC)c1Br"}, {"compound_id": 3227595, "pref_name": "2-[(DIPHENYLMETHYL)SULFONYL]ACETAMIDE", "inchikey": "ZESNOWZYHYRSRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3S/c16-14(17)11-20(18,19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)", "smiles": "OC(=N)CS(=O)(=O)C(c1ccccc1)c1ccccc1"}, {"compound_id": 3219977, "pref_name": "BICYCLO[2.2.1]HEPT-5-EN-2-YLMETHYL CHLOROACETATE", "inchikey": "YEQPPBCBKNMCKW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13ClO2/c11-5-10(12)13-6-9-4-7-1-2-8(9)3-7/h1-2,7-9H,3-6H2", "smiles": "O=C(OCC1CC2C=CC1C2)CCl"}, {"compound_id": 3195916, "pref_name": "(2E,6E,10S)-3,7-DIMETHYL-10-(1-METHYLETHYL)-2,6-CYCLODECADIEN-1-ONE", "inchikey": "RESNWHKKMVJDFA-SCGYNDOXSA-N", "inchi": "InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-/m0/s1", "smiles": "C/C/1=C/CC/C(=CC(=O)[C@@H](CC1)C(C)C)/C"}, {"compound_id": 3244418, "pref_name": "PENTYL 2-METHYLBUTYRATE", "inchikey": "RHNBXPIJLXBHMF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-4-6-7-8-12-10(11)9(3)5-2/h9H,4-8H2,1-3H3", "smiles": "O=C(OCCCCC)C(C)CC"}, {"compound_id": 2318856, "pref_name": "SAR-405838", "inchikey": "IDKAKZRYYDCJDU-HBMMIIHUSA-N", "inchi": "InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1", "smiles": "CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12"}, {"compound_id": 3122861, "pref_name": "5-FLUORONICOTINIC ACID", "inchikey": "BXZSBDDOYIWMGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4FNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)", "smiles": "O=C(O)c1cncc(F)c1"}, {"compound_id": 2126894, "pref_name": "GUANABENZ", "inchikey": "WDZVGELJXXEGPV-YIXHJXPBSA-N", "inchi": "InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+", "smiles": "N=C(N)N/N=C/c1c(Cl)cccc1Cl"}, {"compound_id": 3427429, "pref_name": "1,1,1-TRIFLUORO-3-((3-(4-NITROPHENOXY)PHENYL)(3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)AMINO)PROPAN-2-OL ", "inchikey": "PYGHQXYPUQRTOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19F7N2O5/c25-22(26)24(30,31)38-20-6-1-3-15(11-20)13-32(14-21(34)23(27,28)29)17-4-2-5-19(12-17)37-18-9-7-16(8-10-18)33(35)36/h1-12,21-22,34H,13-14H2", "smiles": "OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3ccc(cc3)[N+](=O)[O-])c2)C(F)(F)F"}, {"compound_id": 3232205, "pref_name": "PENTA-2,4-DIENOIC ACID", "inchikey": "SDVVLIIVFBKBMG-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)", "smiles": "O=C(O)C=CC=C"}, {"compound_id": 3444834, "pref_name": "5-(((4-TERT-BUTYLBENZYL)(PHENETHYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "SEQCWAVVHGFCPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H33NO2/c1-27(2,3)24-13-10-22(11-14-24)19-28(17-16-21-8-6-5-7-9-21)20-23-12-15-26(30-4)25(29)18-23/h5-15,18,29H,16-17,19-20H2,1-4H3", "smiles": "COc1ccc(CN(CCc2ccccc2)Cc3ccc(cc3)C(C)(C)C)cc1O"}, {"compound_id": 3243411, "pref_name": "RANITIDINE-N-OXIDE", "inchikey": "DFJVUWAHTQPQCV-MDWZMJQESA-N", "inchi": "InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+", "smiles": "c1(oc(CSCCNC(=C[N+](=O)[O-])NC)cc1)CN(C)(C)=O"}, {"compound_id": 3259916, "pref_name": "2,6-DICHLORO-4-FLUOROPHENOL", "inchikey": "BOJVIFKSTRCIRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2FO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H", "smiles": "Oc1c(Cl)cc(F)cc1Cl"}, {"compound_id": 3217408, "pref_name": "2-(O-TOLYL)PYRIDINE", "inchikey": "GRTWYIODJKVPEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N/c1-10-6-2-3-7-11(10)12-8-4-5-9-13-12/h2-9H,1H3", "smiles": "Cc1c(cccc1)c1ncccc1"}, {"compound_id": 3431792, "pref_name": "(1-TERT-BUTYL-3-(2,4-DICHLOROPHENYL)-5-HYDROXY-1H-PYRAZOL-4-YL)(2-CHLORO-4-(METHYLSULFONYL)PHENYL)METHANONE", "inchikey": "HVZVWLVEDDWLOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,28H,1-4H3", "smiles": "CC(C)(C)n1nc(c2ccc(Cl)cc2Cl)c(C(=O)c3ccc(cc3Cl)S(=O)(=O)C)c1O"}, {"compound_id": 3435182, "pref_name": "3-(5-FLUORO-2-NITROPHENYL)-2-NITROTHIOPHENE", "inchikey": "AJELLTLNADVUES-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5FN2O4S/c11-6-1-2-9(12(14)15)8(5-6)7-3-4-18-10(7)13(16)17/h1-5H", "smiles": "[O-][N+](=O)c1ccc(F)cc1c2ccsc2[N+](=O)[O-]"}, {"compound_id": 3441826, "pref_name": "4-CHLORO-5-(1-METHYL-1H-INDOL-3-YL)OXAZOLE", "inchikey": "FOFYTQJLRICWMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClN2O/c1-15-6-9(11-12(13)14-7-16-11)8-4-2-3-5-10(8)15/h2-7H,1H3", "smiles": "Cn1cc(c2ocnc2Cl)c3ccccc13"}, {"compound_id": 3245195, "pref_name": "1-BUTENE, 2-CHLORO-", "inchikey": "HSEFPJMMKNHABB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Cl/c1-3-4(2)5/h2-3H2,1H3", "smiles": "CCC(=C)Cl"}, {"compound_id": 3442080, "pref_name": "N'-TERT-BUTYL-N-(3-CHLOROPHENOXYTHIO)-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "MKMHOVZRWUBIOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31ClN2O3S/c1-7-21-11-13-22(14-12-21)26(32)30(28(4,5)6)31(35-34-25-10-8-9-24(29)18-25)27(33)23-16-19(2)15-20(3)17-23/h8-18H,7H2,1-6H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2cccc(Cl)c2)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3251065, "pref_name": "BUTYL CYCLOHEXYL PHTHALATE", "inchikey": "BHKLONWXRPJNAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O4/c1-2-3-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3", "smiles": "CCCCOC(=O)c1c(cccc1)C(=O)OC1CCCCC1"}, {"compound_id": 3217454, "pref_name": "2-OCTYNOIC ACID", "inchikey": "BQDKCWCMDBMLEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)", "smiles": "CCCCCC#CC(O)=O"}, {"compound_id": 3436184, "pref_name": "6-CHLORO-8-((DIMETHYLAMINO)METHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "QOEJWQFASBJNMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O4/c1-20(2)10-12-7-13(19)8-15-16(22)9-17(25-18(12)15)11-3-5-14(6-4-11)21(23)24/h3-9H,10H2,1-2H3", "smiles": "CN(C)Cc1cc(Cl)cc2C(=O)C=C(Oc12)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3429942, "pref_name": "DIETHYL 4-((S)-2-((R)-2-HYDROXY-2-(4-HYDROXY-3-(METHYLSULFONAMIDO)PHENYL)ETHYLAMINO)-2-(4-METHOXYPHENYL)PROPANAMIDO)PHENYLPHOSPHONATE", "inchikey": "IJWRYRBQCVSBIF-YTMVLYRLSA-N", "inchi": "InChI=1S/C29H38N3O9PS/c1-6-40-42(36,41-7-2)24-15-11-22(12-16-24)31-28(35)29(3,21-9-13-23(39-4)14-10-21)30-19-27(34)20-8-17-26(33)25(18-20)32-43(5,37)38/h8-18,27,30,32-34H,6-7,19H2,1-5H3,(H,31,35)/t27-,29-/m0/s1", "smiles": "CCOP(=O)(OCC)c1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc(O)c(NS(=O)(=O)C)c2)c3ccc(OC)cc3)cc1"}, {"compound_id": 3222880, "pref_name": "CYCLOHEXANONE OXIME", "inchikey": "VEZUQRBDRNJBJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2", "smiles": "ON=C1CCCCC1"}, {"compound_id": 3255336, "pref_name": "METABOLITE 505M08 OF DIMOXYSTROBIN", "inchikey": "VVBFFEYXSJKVET-HEHNFIMWSA-N", "inchi": "InChI=1S/C19H20N2O5/c1-12-8-9-15(19(23)24)16(10-12)26-11-13-6-4-5-7-14(13)17(21-25-3)18(22)20-2/h4-10H,11H2,1-3H3,(H,20,22)(H,23,24)/b21-17+", "smiles": "CNC(=O)C(=NOC)c1ccccc1COc1cc(C)ccc1C(O)=O"}, {"compound_id": 3223305, "pref_name": "2,6-DIFLUOROBENZYLAMINE", "inchikey": "PQCUDKMMPTXMAL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7F2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,4,10H2", "smiles": "FC1=CC=CC(F)=C1CN"}, {"compound_id": 2319452, "pref_name": "PHENINDAMINE TARTRATE", "inchikey": "WFXURHIXPXVPGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N.C4H6O6/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14;5-1(3(7)8)2(6)4(9)10/h2-10,19H,11-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3232057, "pref_name": "8,18-DICHLORO-5,15-DIETHYL-5,15-DIHYDRODIINDOLO(2,3-B:2',3'-M)TRIPHENODIOXAZINE", "inchikey": "DZJYRRXMXDRAFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H22Cl2N4O2/c1-3-39-23-11-7-5-9-17(23)19-13-27-21(15-25(19)39)37-31-29(35)34-32(30(36)33(31)41-27)38-22-16-26-20(14-28(22)42-34)18-10-6-8-12-24(18)40(26)4-2/h5-16H,3-4H2,1-2H3", "smiles": "CCn1c2ccccc2c2cc3c(cc12)nc1c(Cl)c2oc4c(cc5n(CC)c6ccccc6c5c4)nc2c(Cl)c1o3"}, {"compound_id": 3225736, "pref_name": "4-[[2-(ACETOXY)ETHYL](PHENYLMETHYL)AMINO]-2-CHLORO-5-(2-METHOXYETHOXY)BENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "GMCXTHQMFNWPNR-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23ClN3O4.BF4/c1-15(25)27-9-8-24(14-16-6-4-3-5-7-16)19-12-17(21)18(23-22)13-20(19)28-11-10-26-2;2-1(3,4)5/h3-7,12-13H,8-11,14H2,1-2H3;/q+1;-1", "smiles": "N#[N+]C=1C=C(OCCOC)C(=CC1Cl)N(CC=2C=CC=CC2)CCOC(=O)C.F[B-](F)(F)F"}, {"compound_id": 3450407, "pref_name": "3-AMINO-2-((4-CHLOROPHENOXY)METHYL)-6-METHYL-3H-QUINAZOLIN-4-ONE", "inchikey": "PPINZNDYQXEXPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O2/c1-10-2-7-14-13(8-10)16(21)20(18)15(19-14)9-22-12-5-3-11(17)4-6-12/h2-8H,9,18H2,1H3", "smiles": "Cc1ccc2N=C(COc3ccc(Cl)cc3)N(N)C(=O)c2c1"}, {"compound_id": 3251543, "pref_name": "AMINES, TALLOW, 1+2 EO (R=H)", "inchikey": "AVUHPLVMRYGTHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO3/c8-3-1-7-2-5-10-6-4-9/h7-9H,1-6H2", "smiles": "C(CO)NCCOCCO"}, {"compound_id": 3460084, "pref_name": "1-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)-3-(PHENYLAMINO)PROPAN-2-ONE", "inchikey": "PKMBDYJFZRDDTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3/c1-10-15-13(17(19)20)9-16(10)8-12(18)7-14-11-5-3-2-4-6-11/h2-6,9,14H,7-8H2,1H3", "smiles": "Cc1nc(cn1CC(=O)CNc2ccccc2)[N+](=O)[O-]"}, {"compound_id": 3247500, "pref_name": "1-METHYLPROPANE-1,3-DIYL BIS[(3-ISOCYANATOBENZYL)CARBAMATE]", "inchikey": "IOYGDHLFVLOGBL-UHFFFAOYSA-N", "inchi": "InChI=1/C22H22N4O6/c1-16(32-22(30)24-13-18-5-3-7-20(11-18)26-15-28)8-9-31-21(29)23-12-17-4-2-6-19(10-17)25-14-27/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,29)(H,24,30)", "smiles": "O=C=NC1=CC=CC(=C1)CNC(=O)OCCC(OC(=O)NCC=2C=CC=C(N=C=O)C2)C"}, {"compound_id": 3236150, "pref_name": "BROMOBIMANE", "inchikey": "AHEWZZJEDQVLOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3", "smiles": "CC1=C(C)C(=O)N2N1C(CBr)=C(C)C2=O"}, {"compound_id": 3203267, "pref_name": "SULINDAC SULFIDE", "inchikey": "LFWHFZJPXXOYNR-RQZCQDPDSA-N", "inchi": "InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+", "smiles": "CC1=C(C2=C(C1=CC3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O"}, {"compound_id": 3430778, "pref_name": "N'-[(4-FLUOROPHENYL)METHYLENE]-2-[(4-PHENYL-5-PYRIDIN-4-YL-4H-1,2,4-TRIAZOL-3-YL)THIO]-ACETOHYDRAZIDE ", "inchikey": "PWPQZWRYOZJZPN-AFUMVMLFSA-N", "inchi": "InChI=1S/C22H17FN6OS/c23-18-8-6-16(7-9-18)14-25-26-20(30)15-31-22-28-27-21(17-10-12-24-13-11-17)29(22)19-4-2-1-3-5-19/h1-14H,15H2,(H,26,30)/b25-14+", "smiles": "Fc1ccc(\\C=N\\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1"}, {"compound_id": 3257916, "pref_name": "2-CHLOROETHYL METHYL SULFIDE", "inchikey": "MYFKLQFBFSHBPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7ClS/c1-5-3-2-4/h2-3H2,1H3", "smiles": "CSCCCl"}, {"compound_id": 3230631, "pref_name": "5-AMINO-2-((2-METHOXYPHENYL)AMINO)BENZENESULPHONIC ACID", "inchikey": "KWQMSQIIPCKLHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O4S/c1-19-12-5-3-2-4-10(12)15-11-7-6-9(14)8-13(11)20(16,17)18/h2-8,15H,14H2,1H3,(H,16,17,18)", "smiles": "COc1c(Nc2c(cc(N)cc2)S(=O)(=O)O)cccc1"}, {"compound_id": 3225850, "pref_name": "TRIPHENYLACETIC ACID", "inchikey": "DCYGAPKNVCQNOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O2/c21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,21,22)", "smiles": "OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3215607, "pref_name": "CARBAMODITHIOIC ACID, DIMETHYL-, 2,4-DINITROPHENYL ESTER", "inchikey": "AIWZJEMZVHJAQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O4S2/c1-10(2)9(17)18-8-4-3-6(11(13)14)5-7(8)12(15)16/h3-5H,1-2H3", "smiles": "CN(C)C(=S)Sc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3248322, "pref_name": "3-[(5-CYANO-1,6-DIHYDRO-2-HYDROXY-1,4-DIMETHYL-6-OXO-3-PYRIDINYL)AZO]PHENYL DIMETHYLSULFAMATE", "inchikey": "WNHCFYIFWSOSMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N5O5S/c1-10-13(9-17)15(22)21(4)16(23)14(10)19-18-11-6-5-7-12(8-11)26-27(24,25)20(2)3/h5-8,18H,1-4H3/b19-14+", "smiles": "CN(C)S(=O)(=O)Oc1cccc(N/N=C/2C(=C(C#N)C(=O)N(C)C2=O)C)c1"}, {"compound_id": 3210627, "pref_name": "OXOTRIS(PROPAN-2-OLATO)VANADIUM", "inchikey": "DSGGJXAUQHKOGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/3C3H7O.O.V/c3*1-3(2)4;;/h3*3H,1-2H3;;/q3*-1;;+3", "smiles": "CC(C)O[V](=O)(OC(C)C)OC(C)C"}, {"compound_id": 3212624, "pref_name": "N-[2-(O-FLUOROBENZOYL)-4-NITROPHENYL]-P-TOLUENESULPHONAMIDE", "inchikey": "HDZOKBVEFAIKLM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H15FN2O5S/c1-13-6-9-15(10-7-13)29(27,28)22-19-11-8-14(23(25)26)12-17(19)20(24)16-4-2-3-5-18(16)21/h2-12,22H,1H3", "smiles": "O=C(C=1C=CC=CC1F)C2=CC(=CC=C2NS(=O)(=O)C3=CC=C(C=C3)C)[N+](=O)[O-]"}, {"compound_id": 3451839, "pref_name": "N-(2-CHLOROBENZYL)-2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)ACETAMIDE", "inchikey": "MSBALZAHXGVMDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN4O3S/c1-13-20-19(15-8-4-6-10-17(15)29(27,28)24(20)2)23-25(13)12-18(26)22-11-14-7-3-5-9-16(14)21/h3-10H,11-12H2,1-2H3,(H,22,26)", "smiles": "CN1c2c(C)n(CC(=O)NCc3ccccc3Cl)nc2c4ccccc4S1(=O)=O"}, {"compound_id": 3451048, "pref_name": "(1R,2R,3S,6S,7S,9S,10S,11S,12R,13R,15R)-2,6,9,11,13-PENTAHYDROXY-15-(METHOXYAMINO)-3,7,10-TRIMETHYL-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "ZIHZAHNWRGTCDU-AOLJZCDASA-N", "inchi": "InChI=1S/C26H38N2O10/c1-13(2)23(33)18(36-17(30)15-8-7-11-27-15)25(34)19(4)12-22(32)20(23,5)26(38-25,28-35-6)24(37-22)16(29)14(3)9-10-21(19,24)31/h7-8,11,13-14,16,18,27-29,31-34H,9-10,12H2,1-6H3/t14-,16+,18+,19-,20-,21-,22-,23+,24+,25-,26+/m0/s1", "smiles": "CON[C@@]12O[C@@]3(O)[C@H](OC(=O)c4ccc[nH]4)[C@](O)(C(C)C)[C@]1(C)[C@]5(O)C[C@@]3(C)[C@@]6(O)CC[C@H](C)[C@@H](O)[C@]26O5"}, {"compound_id": 3224836, "pref_name": "CIGUATOXIN 1", "inchikey": "VYVRIXWNTVOIRD-HYYFOAGSSA-N", "inchi": "InChI=1/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58?,59+,60-/s2", "smiles": "[H][C@@]12C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@H](O)[C@]7(C)O[C@]8([H])C[C@H](C)C[C@]9([H])O[C@]%10([H])[C@@H](C)[C@H](O)C%11O[C@]%12(C[C@H](O)CO%12)[C@@H](C)[C@H](C)[C@@]%11([H])O[C@@]%10([H])C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])CC=C/C[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@H](O)[C@@]1([H])O[C@@H](C=C[C@H](O)CO)C=CC[C@]1([H])O2"}, {"compound_id": 3433464, "pref_name": "(1S,4S,5R,9S,10R,13R)-N-CYCLOHEXYL-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECANE-5-CARBOXAMIDE", "inchikey": "KODQAXXCDAORIC-QNTKNVPOSA-N", "inchi": "InChI=1S/C26H41NO/c1-18-16-26-15-12-21-24(2,22(26)11-10-19(18)17-26)13-7-14-25(21,3)23(28)27-20-8-5-4-6-9-20/h19-22H,1,4-17H2,2-3H3,(H,27,28)/t19?,21-,22-,24+,25+,26+/m0/s1", "smiles": "C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@H](CC[C@@H]23)C(=C)C4)C(=O)NC5CCCCC5"}, {"compound_id": 2321727, "pref_name": "MAGNESIUM VALPROATE", "inchikey": "LKLLHOIUJVEAGU-UHFFFAOYSA-L", "inchi": "InChI=1S/2C8H16O2.Mg/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2", "smiles": "CCCC(CCC)C(=O)[O-].CCCC(CCC)C(=O)[O-].[Mg+2]"}, {"compound_id": 3236949, "pref_name": "2,4-DIMETHYL-3-PENTANOL", "inchikey": "BAYAKMPRFGNNFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3", "smiles": "CC(C)C(O)C(C)C"}, {"compound_id": 3214976, "pref_name": "N-(4-HYDROXY-2-METHYLPHENYL)ACETAMIDE", "inchikey": "JPLCVGBNQZNQBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-6-5-8(12)3-4-9(6)10-7(2)11/h3-5,12H,1-2H3,(H,10,11)", "smiles": "CC(=O)Nc1c(C)cc(O)cc1"}, {"compound_id": 3194083, "pref_name": "4-METHOXYPHENYLISOTHIOCYANATE", "inchikey": "VRPQCVLBOZOYCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NOS/c1-10-8-4-2-7(3-5-8)9-6-11/h2-5H,1H3", "smiles": "COc1ccc(cc1)N=C=S"}, {"compound_id": 3453929, "pref_name": "RAC-N-(1-(3,5-DIMETHYLPHENYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)-4-ETHYLBENZAMIDE ", "inchikey": "NXNWPCHOVFXSTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO2/c1-7-17-8-10-18(11-9-17)22(26)24-21(23(4,5)6)20(25)19-13-15(2)12-16(3)14-19/h8-14,21H,7H2,1-6H3,(H,24,26)", "smiles": "CCc1ccc(cc1)C(=O)NC(C(=O)c2cc(C)cc(C)c2)C(C)(C)C"}, {"compound_id": 3223137, "pref_name": "BOC-L-PYROGLUTAMIC ACID METHYL ESTER", "inchikey": "FNTAOUUEQHKLIU-ZETCQYMHSA-N", "inchi": "InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13/h7H,5-6H2,1-4H3/t7-/m0/s1", "smiles": "COC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C"}, {"compound_id": 3207553, "pref_name": "6-CHLORO-2-(2-CHLOROPROPYL)-2,3-DIHYDRO-3-HYDROXY-4H-1,3-BENZOXAZIN-4-ONE", "inchikey": "PURUODHGBYOTFL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11Cl2NO3/c1-6(12)4-10-14(16)11(15)8-5-7(13)2-3-9(8)17-10/h2-3,5-6,10,16H,4H2,1H3", "smiles": "O=C1C2=CC(Cl)=CC=C2OC(N1O)CC(Cl)C"}, {"compound_id": 3201216, "pref_name": "P-FLUOROCUMENE", "inchikey": "XZISOEPNTDOUEA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11F/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3", "smiles": "FC1=CC=C(C=C1)C(C)C"}, {"compound_id": 3199434, "pref_name": "ISOURSODEOXYCHOLIC ACID", "inchikey": "RUDATBOHQWOJDD-DNMBCGTGSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@H]1C[C@@H]3O)O"}, {"compound_id": 3204680, "pref_name": "TRIETHYLENETETRAMINE", "inchikey": "VILCJCGEZXAXTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2", "smiles": "NCCNCCNCCN"}, {"compound_id": 3249243, "pref_name": "METHYL 2-(2-CHLOROPHENYL)-2-[5-(2-OXOETHYL)-4-SULFANYL-3,6-DIHYDRO-2H-PYRIDIN-1-YL]ACETATE", "inchikey": "SPCDTEIYDXUKFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClNO3S/c1-21-16(20)15(12-4-2-3-5-13(12)17)18-8-6-14(22)11(10-18)7-9-19/h2-5,9,15,22H,6-8,10H2,1H3", "smiles": "COC(=O)C(c1ccccc1Cl)N1CCC(=C(CC=O)C1)S"}, {"compound_id": 3453865, "pref_name": "3-((DIETHYLAMINO)METHYL)-N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "MFCJALLUYPZFMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N5O5S2/c1-5-21(6-2)10-11-7-8-27-14(11)28(23,24)20-16(22)19-15-17-12(25-3)9-13(18-15)26-4/h7-9H,5-6,10H2,1-4H3,(H2,17,18,19,20,22)", "smiles": "CCN(CC)Cc1ccsc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3442708, "pref_name": "5-(5'-METHYL-2'-PHENYL-1H-INDOL-3'-YL)DITETRAZOLO[1,5-A", "inchikey": "ZPMCVUPMGOZPQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12N10/c1-11-7-8-15-13(9-11)16(17(22-15)12-5-3-2-4-6-12)18-14(10-21)19-23-25-28-30(19)20-24-26-27-29(18)20/h2-9,22H,1H3", "smiles": "Cc1ccc2[nH]c(c3ccccc3)c(c4c(C#N)c5nnnn5c6nnnn46)c2c1"}, {"compound_id": 3439258, "pref_name": "2-[5-PHENYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1,3-BENZOTHIAZOLE-6-SULFONAMIDE", "inchikey": "YPFIBVYRAOHKRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F3N4O2S2/c18-17(19,20)15-9-13(10-4-2-1-3-5-10)24(23-15)16-22-12-7-6-11(28(21,25)26)8-14(12)27-16/h1-9H,(H2,21,25,26)", "smiles": "NS(=O)(=O)c1ccc2nc(sc2c1)n3nc(cc3c4ccccc4)C(F)(F)F"}, {"compound_id": 2320154, "pref_name": "IMARIKIREN", "inchikey": "RHIBAIKQWJNESW-YADHBBJMSA-N", "inchi": "InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1", "smiles": "COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21"}, {"compound_id": 3427696, "pref_name": "2-{3-BUTYL-5-OXO-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "NVLJXTCTDPLEBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29N7O3/c1-3-4-13-26-32-36(19-22-9-5-6-11-24(22)28(37)39-2)29(38)35(26)18-20-14-16-21(17-15-20)23-10-7-8-12-25(23)27-30-33-34-31-27/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,30,31,33,34)", "smiles": "CCCCC1=NN(Cc2ccccc2C(=O)OC)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3212771, "pref_name": "AMINES, TALLOW, 6+6 EO (R=CH3)", "inchikey": "NDMJSWYXHUHWKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H53NO12/c1-26(2-6-29-10-14-33-18-22-37-24-20-35-16-12-31-8-4-27)3-7-30-11-15-34-19-23-38-25-21-36-17-13-32-9-5-28/h27-28H,2-25H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCN(C)CCOCCOCCOCCOCCOCCO"}, {"compound_id": 3192942, "pref_name": "DIETHYLENE GLYCOL DIBENZOATE", "inchikey": "NXQMCAOPTPLPRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2", "smiles": "O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3234422, "pref_name": "BENZENESULFONIC ACID, 2,2'-[(2,4-DIHYDROXY-1,3-PHENYLENE)BIS(AZO-4,1-PHENYLENEIMINO)]BIS[5-NITRO-", "inchikey": "PRTJMBOYQRLTOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22N8O12S2/c39-26-14-13-25(35-33-19-5-1-17(2-6-19)31-23-11-9-21(37(41)42)15-27(23)51(45,46)47)30(40)29(26)36-34-20-7-3-18(4-8-20)32-24-12-10-22(38(43)44)16-28(24)52(48,49)50/h1-16,31-34H,(H,45,46,47)(H,48,49,50)/b35-25+,36-29+", "smiles": "OS(=O)(=O)c1c(Nc2ccc(N/N=C/3C=CC(=O)/C(=NNc4ccc(Nc5c(cc(cc5)[N+](=O)[O-])S(=O)(=O)O)cc4)/C3=O)cc2)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 2124223, "pref_name": "HYDROXYAMPHETAMINE HYDROBROMIDE", "inchikey": "RZCJLMTXBMNRAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO.BrH/c1-7(10)6-8-2-4-9(11)5-3-8;/h2-5,7,11H,6,10H2,1H3;1H", "smiles": "Br.CC(N)Cc1ccc(O)cc1"}, {"compound_id": 3232010, "pref_name": "(S)-1-(4-FLUOROPHENYL)-4-(3,4,6,7,12,12A-HEXAHYDROPYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOL-2(1H)-YL)BUTAN-1-ONE", "inchikey": "YCNCIZWAGQTWBI-IBGZPJMESA-N", "inchi": "InChI=1/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2", "smiles": "O=C(C1=CC=C(F)C=C1)CCCN2CCN3CC=4NC=5C=CC=CC5C4CC3C2"}, {"compound_id": 3209499, "pref_name": "2-DECYL-3-HYDROXYTETRADECANOIC ACID", "inchikey": "NRUVALJAGRJLKU-UHFFFAOYSA-N", "inchi": "InChI=1/C24H48O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)22(24(26)27)20-18-16-14-12-10-8-6-4-2/h22-23,25H,3-21H2,1-2H3,(H,26,27)", "smiles": "O=C(O)C(CCCCCCCCCC)C(O)CCCCCCCCCCC"}, {"compound_id": 3444184, "pref_name": "RAC-2-(BENZO[D][1,3]DIOXOL-5-YL)-2-(1-ETHYL-1H-INDOL-3-YL)-N-(4-ISOPROPYLPHENYLSULFONYL)ACETAMIDE", "inchikey": "IRSFNAANHUHAKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N2O5S/c1-4-30-16-23(22-7-5-6-8-24(22)30)27(20-11-14-25-26(15-20)35-17-34-25)28(31)29-36(32,33)21-12-9-19(10-13-21)18(2)3/h5-16,18,27H,4,17H2,1-3H3,(H,29,31)", "smiles": "CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(C)C)c3ccc4OCOc4c3)c5ccccc15"}, {"compound_id": 3451476, "pref_name": "CYCLOHEX-3-ENYL(5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-3-YL)METHANOL", "inchikey": "XXUXYHHEMLUUDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O/c19-12(10-5-2-1-3-6-10)14-16-13(17-18-14)11-7-4-8-15-9-11/h1-2,4,7-10,12,19H,3,5-6H2,(H,16,17,18)", "smiles": "OC(C1CCC=CC1)c2nnc([nH]2)c3cccnc3"}, {"compound_id": 3235010, "pref_name": "BENZO[B]THIOPHEN-3(2H)-ONE, 2-(3-OXOBENZO[B]THIEN-2(3H)-YLIDENE)-", "inchikey": "JOUDBUYBGJYFFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8O2S2/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16/h1-8H/b16-15-", "smiles": "O=C1/C(=C2/Sc3c(cccc3)C2=O)/Sc2c1cccc2"}, {"compound_id": 3211670, "pref_name": "1-OCTADECANETHIOL", "inchikey": "QJAOYSPHSNGHNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCS"}, {"compound_id": 3458899, "pref_name": "7-AMINO-2,4-DIOXO-5-(1H-PYRROL-2-YL)-1,3,4,5-TETRAHYDRO-2H-PYRANO[2,3-D]PYRIMIDINE-6-CARBONITRILE", "inchikey": "JDFXKPWIDOEFHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N5O3/c13-4-5-7(6-2-1-3-15-6)8-10(18)16-12(19)17-11(8)20-9(5)14/h1-3,7,15H,14H2,(H2,16,17,18,19)", "smiles": "NC1=C(C#N)C(C2=C(NC(=O)NC2=O)O1)c3ccc[nH]3"}, {"compound_id": 3427778, "pref_name": "1,1,1-TRIFLUORONONADECAN-2-ONE ", "inchikey": "SYQIFPOSGNRRCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H35F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)19(20,21)22/h2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)C(F)(F)F"}, {"compound_id": 3199895, "pref_name": "TERT-BUTYL HYDROGEN SULFATE", "inchikey": "FVBHYZVVSXFCOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O4S/c1-4(2,3)8-9(5,6)7/h1-3H3,(H,5,6,7)", "smiles": "CC(C)(C)OS(=O)(=O)O"}, {"compound_id": 3437085, "pref_name": "7-BROMO-4-CYCLOHEXYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "JZZXGPCZLHNEAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16BrNO2/c15-10-6-7-12-13(8-10)18-9-14(17)16(12)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2", "smiles": "Brc1ccc2N(C3CCCCC3)C(=O)COc2c1"}, {"compound_id": 3229000, "pref_name": "EPOXYNOBILIN", "inchikey": "DZTWAOVNNLDWNH-AUWKULLQSA-N", "inchi": "InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1", "smiles": "CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](O)C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12"}, {"compound_id": 2123355, "pref_name": "CEFOPERAZONE SODIUM", "inchikey": "NCFTXMQPRQZFMZ-WERGMSTESA-M", "inchi": "InChI=1S/C25H27N9O8S2.Na/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);/q;+1/p-1/t15-,16-,22-;/m1./s1", "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.[Na+]"}, {"compound_id": 3219688, "pref_name": "POLY(OXY-1,2-ETHANEDIYL), ?-HYDRO-?-HYDROXY-, ETHER WITH METHYL D-GLUCOPYRANOSIDE, OCTADECANOATE (8:2:3)", "inchikey": "VPCOPXANXVLYSD-PRIHZPIUSA-N", "inchi": "InChI=1S/C25H48O8/c1-31-25-23(30)22(29)24(20(19-26)33-25)32-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21(27)28/h20,22-26,29-30H,2-19H2,1H3,(H,27,28)/t20-,22-,23-,24-,25?/m1/s1", "smiles": "CCO.COC1O[C@H](CO)[C@@H](OCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)[C@H]1O"}, {"compound_id": 3430271, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-CYCLOHEXYLUREA", "inchikey": "MPCZDXSGEXSXCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N6O/c20-17-16-15(10-11-21-18(16)25-24-17)12-6-8-14(9-7-12)23-19(26)22-13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H2,22,23,26)(H3,20,21,24,25)", "smiles": "Nc1n[nH]c2nccc(c3ccc(NC(=O)NC4CCCCC4)cc3)c12"}, {"compound_id": 3226471, "pref_name": "1-OCTADECYL-2-IMIDAZOLIDINONE", "inchikey": "BTHOZYQLVNAFEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21(23)24/h2-20H2,1H3,(H,22,24)", "smiles": "CCCCCCCCCCCCCCCCCCN1CCNC1=O"}, {"compound_id": 3450518, "pref_name": "4-(3-CHLORO-4-FLUOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "BDXLDTLTAFWQKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClFNO/c15-12-7-9(5-6-13(12)16)14-11-4-2-1-3-10(11)8-18-17-14/h1-7H,8H2", "smiles": "Fc1ccc(cc1Cl)C2=NOCc3ccccc23"}, {"compound_id": 3429417, "pref_name": "2-(2-(2-METHYL-1-(PYRIDIN-2-YL)PROPYLIDENE)HYDRAZINYL)BENZO[D]OXAZOLE ", "inchikey": "MECCJZGDWCYACX-XDJHFCHBSA-N", "inchi": "InChI=1S/C16H16N4O/c1-11(2)15(13-8-5-6-10-17-13)19-20-16-18-12-7-3-4-9-14(12)21-16/h3-11H,1-2H3,(H,18,20)/b19-15+", "smiles": "CC(C)\\C(=N/Nc1oc2ccccc2n1)\\c3ccccn3"}, {"compound_id": 3437450, "pref_name": "3-NAPHTHALEN-1-YL-1,5-BIS-(4-NITRO-PHENYL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "MPMBAEFJMDSSAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N4O4/c30-28(31)20-10-8-18(9-11-20)25-16-24(23-7-3-5-17-4-1-2-6-22(17)23)26-27(25)19-12-14-21(15-13-19)29(32)33/h1-15,25H,16H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2CC(=NN2c3ccc(cc3)[N+](=O)[O-])c4cccc5ccccc45"}, {"compound_id": 3208578, "pref_name": "2-[4-(2,4,4-TRIMETHYL-2-PENTANYL)PHENOXY]ETHANOL", "inchikey": "JYCQQPHGFMYQCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1"}, {"compound_id": 3249492, "pref_name": "DISODIUM 9,10-DIHYDRO-1,5-DIHYDROXY-4,8-BIS(METHYLAMINO)-9,10-DIOXOANTHRACENE-2,6-DISULPHONATE", "inchikey": "JWRCFUVSHWNVOH-UHFFFAOYSA-L", "inchi": "InChI=1/C16H14N2O10S2.2Na/c1-17-5-3-7(29(23,24)25)13(19)11-9(5)15(21)12-10(16(11)22)6(18-2)4-8(14(12)20)30(26,27)28;;/h3-4,17-20H,1-2H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C2=C(O)C(=CC(NC)=C2C(=O)C3=C(O)C(=CC(NC)=C13)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3198703, "pref_name": "3-ANILINOPROPANE-1,2-DIOL", "inchikey": "INHHFZUVCCBNTO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2", "smiles": "OCC(O)CNC=1C=CC=CC1"}, {"compound_id": 3246193, "pref_name": "ETHANEDIOIC ACID, 1,2-BIS[(4-CHLOROPHENYL)METHYL] ESTER", "inchikey": "QWHCTYYBLDCYIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2O4/c17-13-5-1-11(2-6-13)9-21-15(19)16(20)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2", "smiles": "Clc1ccc(COC(=O)C(=O)OCc2ccc(Cl)cc2)cc1"}, {"compound_id": 3443946, "pref_name": "2-(ETHYLTHIO)-5-(2-METHYLQUINOLIN-4-YL)-1,3,4-OXADIAZOLE", "inchikey": "SNURVZSTRSDISY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3OS/c1-3-19-14-17-16-13(18-14)11-8-9(2)15-12-7-5-4-6-10(11)12/h4-8H,3H2,1-2H3", "smiles": "CCSc1oc(nn1)c2cc(C)nc3ccccc23"}, {"compound_id": 3218260, "pref_name": "1,3,3-TRIMETHYL-6-AZABICYCLO[3.2.1]OCTANE", "inchikey": "FRAKHUZTNLUGPB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19N/c1-9(2)4-8-5-10(3,6-9)7-11-8/h8,11H,4-7H2,1-3H3", "smiles": "N1CC2(C)CC1CC(C)(C)C2"}, {"compound_id": 3249251, "pref_name": "1-TRIDECYNE", "inchikey": "GZEDKDBFUBPZNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1H,4-13H2,2H3", "smiles": "CCCCCCCCCCCC#C"}, {"compound_id": 3241736, "pref_name": "2(2-HYDROXY-5-(PHENYL)UREYLENPHENYL) BENZOTHIAZOLE", "inchikey": "HKRMPJVDMMMYOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O2S/c24-17-11-10-14(22-20(25)21-13-6-2-1-3-7-13)12-15(17)19-23-16-8-4-5-9-18(16)26-19/h1-12,24H,(H2,21,22,25)", "smiles": "C1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)O)C3=NC4=CC=CC=C4S3"}, {"compound_id": 3257639, "pref_name": "ETHYL 2-CHLOROACRYLATE", "inchikey": "CVUNPKSKGHPMSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO2/c1-3-8-5(7)4(2)6/h2-3H2,1H3", "smiles": "CCOC(=O)C(=C)Cl"}, {"compound_id": 2126845, "pref_name": "GIMATECAN", "inchikey": "UIVFUQKYVFCEKJ-OPTOVBNMSA-N", "inchi": "InChI=1S/C25H25N3O5/c1-5-25(31)18-10-20-21-16(12-28(20)22(29)17(18)13-32-23(25)30)15(11-26-33-24(2,3)4)14-8-6-7-9-19(14)27-21/h6-11,31H,5,12-13H2,1-4H3/b26-11+/t25-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C"}, {"compound_id": 2319260, "pref_name": "AZD-1656", "inchikey": "FJEJHJINOKKDCW-INIZCTEOSA-N", "inchi": "InChI=1S/C24H26N6O5/c1-15-10-27-21(12-25-15)29-23(31)17-7-18(34-16(2)14-33-3)9-19(8-17)35-22-13-26-20(11-28-22)24(32)30-5-4-6-30/h7-13,16H,4-6,14H2,1-3H3,(H,27,29,31)/t16-/m0/s1", "smiles": "COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1"}, {"compound_id": 3234066, "pref_name": "AFLATREM", "inchikey": "YVDJBQQJIDPRKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3", "smiles": "CC(C)(C=C)C1=C2C3=C(NC2=CC=C1)C1(C)C(C3)CCC2(O)C3=CC(=O)C4OC3(CCC12C)OC4(C)C"}, {"compound_id": 2321531, "pref_name": "BECOCALCIDIOL", "inchikey": "QSLUXQQUPXBIHH-YHSKWIAJSA-N", "inchi": "InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1", "smiles": "C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)[C@@H]([C@@H](C)CC)CC[C@@H]23)C[C@H]1O"}, {"compound_id": 3447515, "pref_name": "RAC-1-(2-(2,4-DICHLOROPHENYL)-3-(4-NITROBENZYLOXY)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "OTOZWSQNSIFZJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2N4O3/c19-15-3-6-17(18(20)7-15)14(8-23-12-21-11-22-23)10-27-9-13-1-4-16(5-2-13)24(25)26/h1-7,11-12,14H,8-10H2", "smiles": "[O-][N+](=O)c1ccc(COCC(Cn2cncn2)c3ccc(Cl)cc3Cl)cc1"}, {"compound_id": 3207258, "pref_name": "SM 10902", "inchikey": "SLDLSMFNGFIPNI-NZWRJRPUSA-N", "inchi": "InChI=1S/C23H40O5/c1-4-5-6-16(2)11-19(24)7-8-20-21-13-17(12-18(21)14-22(20)25)9-10-28-15-23(26)27-3/h7-8,16-22,24-25H,4-6,9-15H2,1-3H3/b8-7+/t16-,17?,18-,19+,20+,21-,22+/m0/s1", "smiles": "CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2CC(CCOCC(=O)OC)C[C@H]12"}, {"compound_id": 3239678, "pref_name": "PREGNANDIOL", "inchikey": "YWYQTGBBEZQBGO-YMQZRTQWSA-N", "inchi": "InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3231286, "pref_name": "2-ETHYL-4-METHYLPENTAN-1-OL", "inchikey": "QCHSJPKDWOFACC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-4-8(6-9)5-7(2)3/h7-9H,4-6H2,1-3H3", "smiles": "OCC(CC)CC(C)C"}, {"compound_id": 3441194, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYL-N'-ISOPROPOXYSULFANYL-BENZOHYDRAZIDE", "inchikey": "ISDITQLCYIROJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2O3S/c1-9-20-10-12-21(13-11-20)24(29)27(31-30-17(2)3)26(25(6,7)8)23(28)22-15-18(4)14-19(5)16-22/h10-17H,9H2,1-8H3", "smiles": "CCc1ccc(cc1)C(=O)N(SOC(C)C)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C"}, {"compound_id": 2128443, "pref_name": "TEZACITABINE", "inchikey": "GFFXZLZWLOBBLO-ASKVSEFXSA-N", "inchi": "InChI=1S/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/b5-3+/t6-,8+,9-/m1/s1", "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)/C2=C\\F)c(=O)n1"}, {"compound_id": 3252702, "pref_name": "PROPANEDIOIC ACID, 2-(ACETYLAMINO)-, 1,3-DIETHYL ESTER", "inchikey": "ISOLMABRZPQKOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)", "smiles": "CCOC(=O)C(NC(=O)C)C(=O)OCC"}, {"compound_id": 3458685, "pref_name": "6-IODO-2-(THIOPHEN-2-YL)-4H-BENZO[D][1,3]OXAZIN-4-ONE", "inchikey": "DLSNVULTCQBYBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6INO2S/c13-7-3-4-9-8(6-7)12(15)16-11(14-9)10-2-1-5-17-10/h1-6H", "smiles": "Ic1ccc2N=C(OC(=O)c2c1)c3cccs3"}, {"compound_id": 3457391, "pref_name": "1,3-(DIHYDROXYPROP-2-YL)-6-[4-(5-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "AJLCOLFEZAFAFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N8O2/c1-13(2)29-12-24-18-19(27-21(28-20(18)29)26-17(31)7-8-30)25-16-5-3-14(4-6-16)15-9-22-11-23-10-15/h3-6,9-13,17,30-31H,7-8H2,1-2H3,(H2,25,26,27,28)", "smiles": "CC(C)n1cnc2c(Nc3ccc(cc3)c4cncnc4)nc(NC(O)CCO)nc12"}, {"compound_id": 3438586, "pref_name": "1-((4-METHOXYPHENYL)(PHENYL)METHYL)NAPHTHALEN-2-OL", "inchikey": "NRPYGMADXJBPKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20O2/c1-26-20-14-11-19(12-15-20)23(18-8-3-2-4-9-18)24-21-10-6-5-7-17(21)13-16-22(24)25/h2-16,23,25H,1H3", "smiles": "COc1ccc(cc1)C(c2ccccc2)c3c(O)ccc4ccccc34"}, {"compound_id": 3250867, "pref_name": "4,7-METHANO-1H-INDENOL, HEXAHYDRO-", "inchikey": "HIPPBUJQSIICJN-UHFFFAOYSA-N", "inchi": 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"1-ETHOXY-2-PROPOXYBENZENE", "inchikey": "FPYVISMMJWFRIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-3-9-13-11-8-6-5-7-10(11)12-4-2/h5-8H,3-4,9H2,1-2H3", "smiles": "CCCOc1ccccc1OCC"}, {"compound_id": 3235688, "pref_name": "ISOPROPYLAMINE", "inchikey": "JJWLVOIRVHMVIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3", "smiles": "CC(C)N"}, {"compound_id": 3237807, "pref_name": "TRICHLOROPHENYLGERMANE", "inchikey": "CIWQSBMDFPABPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5Cl3Ge/c7-10(8,9)6-4-2-1-3-5-6/h1-5H", "smiles": "Cl[Ge](Cl)(Cl)c1ccccc1"}, {"compound_id": 3199679, "pref_name": "A-(4-CHLOROPHENYL)PYRIDINE-2-ACETONITRILE", "inchikey": "TVLXKCIMEBLREH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9ClN2/c14-11-6-4-10(5-7-11)12(9-15)13-3-1-2-8-16-13/h1-8,12H", "smiles": "N#CC(C1=NC=CC=C1)C2=CC=C(Cl)C=C2"}, {"compound_id": 3254754, "pref_name": "S-BENZYL-N-BENZYLOXYCARBONYL-L-CYSTEINE", "inchikey": "ATPNWHGYKFXQNF-INIZCTEOSA-N", "inchi": "InChI=1/C18H19NO4S/c20-17(21)16(13-24-12-15-9-5-2-6-10-15)19-18(22)23-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,22)(H,20,21)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)O)CSCC=2C=CC=CC2"}, {"compound_id": 3202326, "pref_name": "3-(2,4,6-TRIBROMOPHENOXY)PROPANE-1,2-DIOL", "inchikey": "DQGNLNFUQUMVEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9Br3O3/c10-5-1-7(11)9(8(12)2-5)15-4-6(14)3-13/h1-2,6,13-14H,3-4H2", "smiles": "BrC=1C=C(Br)C(OCC(O)CO)=C(Br)C1"}, {"compound_id": 3426564, "pref_name": "GF-109203", "inchikey": "QMGUOJYZJKLOLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)", "smiles": "CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c5ccccc15"}, {"compound_id": 3211582, "pref_name": "2-METHYL-4-ISOTHIAZOLIN-3-ONE CALCIUM CHLORIDE", "inchikey": "ZNUJLBVUZKNDOW-UHFFFAOYSA-L", "inchi": "InChI=1S/C4H5NOS.Ca.2ClH/c1-5-4(6)2-3-7-5;;;/h2-3H,1H3;;2*1H/q;+2;;/p-2", "smiles": "CN1SC=CC1=[O]/[Ca++]([Cl-])[Cl-]"}, {"compound_id": 3202903, "pref_name": "2-BUTYL-2-ETHYL-5,7-DIMETHYL-3,4-OCTADIENAL", "inchikey": "ITZDNKGGBCYBBR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O/c1-6-8-10-16(7-2,13-17)11-9-15(5)12-14(3)4/h11,13-14H,6-8,10,12H2,1-5H3", "smiles": "O=CC(C=C=C(C)CC(C)C)(CC)CCCC"}, {"compound_id": 3439106, "pref_name": "N-(4-CHLOROBENZOYL)-3-(2,4-DIMETHOXYPHENYL)-4-METHYL-4,5-DIHYDRO-1H-PYRAZOL-1-THIOCARBOXAMIDE", "inchikey": "GGGZCGVXHHBKBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3O3S/c1-12-11-24(20(28)22-19(25)13-4-6-14(21)7-5-13)23-18(12)16-9-8-15(26-2)10-17(16)27-3/h4-10,12H,11H2,1-3H3,(H,22,25,28)", "smiles": "COc1ccc(C2=NN(CC2C)C(=S)NC(=O)c3ccc(Cl)cc3)c(OC)c1"}, {"compound_id": 3213335, "pref_name": "4-(TRICHLOROSILYL)BUTYRONITRILE", "inchikey": "HMFFOEBLYHLRQN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6Cl3NSi/c5-9(6,7)4-2-1-3-8/h1-2,4H2", "smiles": "N#CCCC[Si](Cl)(Cl)Cl"}, {"compound_id": 3197538, "pref_name": "TRIBROMOETHENE", "inchikey": "OZVJKTHTULCNHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HBr3/c3-1-2(4)5/h1H", "smiles": "BrC=C(Br)Br"}, {"compound_id": 3247552, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-", "inchikey": "AQXYVFBSOOBBQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO3/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,16H,15H2", "smiles": "Nc1ccc(O)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3202058, "pref_name": "CYTIDYLYL-(3'<U+2192>5')-URIDINE", "inchikey": "VSIFECIDUDPNRC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H24N5O13P/c19-9-1-3-22(17(29)20-9)16-13(28)14(7(5-24)34-16)36-37(31,32)33-6-8-11(26)12(27)15(35-8)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,32)(H2,19,20,29)(H,21,25,30)", "smiles": "O=C1N=C(N)C=CN1C2OC(CO)C(OP(=O)(O)OCC3OC(N4C=CC(=O)NC4=O)C(O)C3O)C2O"}, {"compound_id": 3442894, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-METHOXY-4,1-PHENYLENE)BIS(3-(2-CHLOROETHYLAMINO)PROPANOATE)", "inchikey": "CXYVUOWMCWYVEN-FCXRPNKRSA-N", "inchi": "InChI=1S/C31H36Cl2N2O8/c1-40-28-19-22(5-9-26(28)42-30(38)11-15-34-17-13-32)3-7-24(36)21-25(37)8-4-23-6-10-27(29(20-23)41-2)43-31(39)12-16-35-18-14-33/h3-10,19-20,34-35H,11-18,21H2,1-2H3/b7-3+,8-4+", "smiles": "COc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CCNCCCl)c(OC)c2)ccc1OC(=O)CCNCCCl"}, {"compound_id": 3249605, "pref_name": "1,3-BUTADIENYL ACETATE", "inchikey": "NMQQBXHZBNUXGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3", "smiles": "O=C(OC=CC=C)C"}, {"compound_id": 3260494, "pref_name": "4-(PHENYLMETHYL)-1,1'-BIPHENYL", "inchikey": "AGPLQTQFIZBOLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16/c1-3-7-16(8-4-1)15-17-11-13-19(14-12-17)18-9-5-2-6-10-18/h1-14H,15H2", "smiles": "C(c1ccccc1)c1ccc(cc1)c1ccccc1"}, {"compound_id": 2324314, "pref_name": "RUNCACIGUAT", "inchikey": "NCRMKIWHFXSBGZ-CNBXIYLPSA-N", "inchi": "InChI=1S/C23H22Cl2F3NO3/c1-12(23(26,27)28)21(14-4-7-16(24)8-5-14)22(32)29-19-10-15(6-9-18(19)25)17(11-20(30)31)13-2-3-13/h4-10,12-13,17,21H,2-3,11H2,1H3,(H,29,32)(H,30,31)/t12-,17+,21+/m1/s1", "smiles": "C[C@H]([C@H](C(=O)Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F"}, {"compound_id": 3434467, "pref_name": "(Z)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(2-(FURAN-2-YL)-1-NITROVINYL)-1,4,5,6-TETRAHYDROPYRIMIDINE HYDROCHLORIC ACID SALT", "inchikey": "XICSOQDETWWLFS-WQRRWHLMSA-N", "inchi": "InChI=1S/C16H15ClN4O3.ClH/c17-15-5-4-12(10-19-15)11-20-7-2-6-18-16(20)14(21(22)23)9-13-3-1-8-24-13;/h1,3-5,8-10H,2,6-7,11H2;1H/b14-9-;", "smiles": "Cl.[O-][N+](=O)\\C(=C/c1occc1)\\C2=NCCCN2Cc3ccc(Cl)nc3"}, {"compound_id": 3235886, "pref_name": "3-CHLORO-4-HYDROXY-5-NITROBENZENESULPHONIC ACID", "inchikey": "VMHPZSMLWXYABA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,(H,12,13,14)", "smiles": "Oc1c(Cl)cc(cc1[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3224297, "pref_name": "2,2'-METHYLENEBIS(4,6-DICYCLOPENTYL-M-CRESOL)", "inchikey": "KUAITNWUCYKODM-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H48O2/c1-22-28(24-11-3-4-12-24)19-32(26-15-7-8-16-26)34(36)30(22)21-31-23(2)29(25-13-5-6-14-25)20-33(35(31)37)27-17-9-10-18-27/h19-20,24-27,36-37H,3-18,21H2,1-2H3", "smiles": "Cc1c(Cc2c(C)c(cc(C3CCCC3)c2O)C2CCCC2)c(O)c(cc1C1CCCC1)C1CCCC1"}, {"compound_id": 3449465, "pref_name": "N-[(3-METHYLFUROXAN-4-YL)METHYLENE]-4-CHLOROANILINE", "inchikey": "LSGIRLXLIJXHIZ-WUXMJOGZSA-N", "inchi": "InChI=1S/C10H8ClN3O2/c1-7-10(13-16-14(7)15)6-12-9-4-2-8(11)3-5-9/h2-6H,1H3/b12-6+", "smiles": "Cc1c(\\C=N\\c2ccc(Cl)cc2)no[n+]1[O-]"}, {"compound_id": 3255593, "pref_name": "1,4-DIMETHYLNAPHTHALENE", "inchikey": "APQSQLNWAIULLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3", "smiles": "Cc1c2ccccc2c(C)cc1"}, {"compound_id": 3200470, "pref_name": "ISOPROPYL METHANESULFONATE", "inchikey": "SWWHCQCMVCPLEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3", "smiles": "CC(C)OS(=O)(=O)C"}, {"compound_id": 2321058, "pref_name": "TOTROMBOPAG", "inchikey": "IIBBJCNVTRCTDV-QYQHSDTDSA-N", "inchi": "InChI=1S/C25H22N8O2/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)30-33)27-26-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)24-28-31-32-29-24/h4-13,26,34H,1-3H3,(H,28,29,31,32)/b27-22-", "smiles": "CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\\Nc1cccc(-c2cccc(-c3nnn[nH]3)c2)c1O"}, {"compound_id": 3209088, "pref_name": "1-PHENYLNONANE", "inchikey": "LIXVMPBOGDCSRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h8,10-11,13-14H,2-7,9,12H2,1H3", "smiles": "CCCCCCCCCc1ccccc1"}, {"compound_id": 3256778, "pref_name": "[5(OR 6)-[(AMINOMETHYL)ETHYL]BICYCLO[2.2.1]HEPT-2-YL]METHYLAMINE", "inchikey": "SRNKYCYHUVXIQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2/c1-7(5-12)11-4-8-2-9(11)3-10(8)6-13/h7-11H,2-6,12-13H2,1H3", "smiles": "CC(CN)C1CC2CC1CC2CN"}, {"compound_id": 3439751, "pref_name": "6-(4-BROMOPHENYL)-4-(2-HYDROXYPHENYL)PYRIMIDINE-2(1H)-THIONE", "inchikey": "RSEYDOAEQDGRGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrN2OS/c17-11-7-5-10(6-8-11)13-9-14(19-16(21)18-13)12-3-1-2-4-15(12)20/h1-9,20H,(H,18,19,21)", "smiles": "Oc1ccccc1C2=NC(=S)NC(=C2)c3ccc(Br)cc3"}, {"compound_id": 3439826, "pref_name": "N-(3-((E)-3-(3-BROMO-2,4,6-TRIMETHOXYPHENYL)ACRYLOYL)PHENYL)-3-FLUOROBENZAMIDE", "inchikey": "RFTWWFRBYBVNEU-ZHACJKMWSA-N", "inchi": "InChI=1S/C25H21BrFNO5/c1-31-21-14-22(32-2)23(26)24(33-3)19(21)10-11-20(29)15-6-5-9-18(13-15)28-25(30)16-7-4-8-17(27)12-16/h4-14H,1-3H3,(H,28,30)/b11-10+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2cccc(NC(=O)c3cccc(F)c3)c2)c(OC)c1Br"}, {"compound_id": 3204487, "pref_name": "7-(DIMETHYLAMINO)-4-METHYLCOUMARIN", "inchikey": "GZEYLLPOQRZUDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c1-8-6-12(14)15-11-7-9(13(2)3)4-5-10(8)11/h4-7H,1-3H3", "smiles": "CN(C)c1cc2c(cc1)c(C)cc(=O)o2"}, {"compound_id": 3225338, "pref_name": "SPHINGOSINE 1-PHOSPHATE", "inchikey": "DUYSYHSSBDVJSM-KRWOKUGFSA-N", "inchi": "InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1", "smiles": "CCCCCCCCCCCCC/C=C/C(C(COP(=O)(O)O)N)O"}, {"compound_id": 3241364, "pref_name": "TP_4689", "inchikey": "TXEWZFXOWFUQDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H70O2/c1-10-14-19-34(29(8)12-3)23-22-31(13-4)26-32(16-11-2)20-21-33(24-27(5)6)18-15-17-28(7)25-30(9)35(36)37/h27-34H,10-26H2,1-9H3,(H,36,37)", "smiles": "CCCCC(CCC(CC)CC(CCC)CCC(CCCC(C)CC(C)C(O)=O)CC(C)C)C(C)CC"}, {"compound_id": 3431089, "pref_name": "3-CHLORO-9H-PYRIDO[3,4-B]INDOLE", "inchikey": "JDYLMOJCIKYTGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClN2/c12-11-5-8-7-3-1-2-4-9(7)14-10(8)6-13-11/h1-6,14H", "smiles": "Clc1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3197217, "pref_name": "C13 ALKYL AMINE OXIDE", "inchikey": "ZMEXHRLRLSMDOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3", "smiles": "[O-][NH2+]CCCCCCCCCCCCC"}, {"compound_id": 3197212, "pref_name": "4-CHLORO-2-CYCLOHEXYL-2,3-DIHYDRO-1,3-DIOXO-1H-ISOINDOLE-5-SULPHONAMIDE", "inchikey": "MRYBXBVFUWYZEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN2O4S/c15-12-10(22(16,20)21)7-6-9-11(12)14(19)17(13(9)18)8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,16,20,21)", "smiles": "NS(=O)(=O)c1c(Cl)c2c(cc1)C(=O)N(C1CCCCC1)C2=O"}, {"compound_id": 3443787, "pref_name": "N-(PHENYL)-2-[6-(2-CHLOROBENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "HZDUZVZDKRELCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15ClN2O3S/c23-17-9-5-4-8-16(17)21(27)14-10-11-18-19(12-14)29-22(28)25(18)13-20(26)24-15-6-2-1-3-7-15/h1-12H,13H2,(H,24,26)", "smiles": "Clc1ccccc1C(=O)c2ccc3N(CC(=O)Nc4ccccc4)C(=O)Sc3c2"}, {"compound_id": 3232150, "pref_name": "O-METHYL-3-PHENYL-L-ALANINE HYDROGEN SULPHATE", "inchikey": "MYRFJBDNOSVJTE-FVGYRXGTSA-N", "inchi": "InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1", "smiles": "OS(=O)(=O)O.Cc1ccccc1C[C@H](N)C(=O)O"}, {"compound_id": 3249193, "pref_name": "4-(4-(2-CHLOROPHENYL)-2-PHENYLOXAZOL-5-YL)-N,N-DIETHYLANILINE", "inchikey": "JHXYCTMOASWKJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23ClN2O/c1-3-28(4-2)20-16-14-18(15-17-20)24-23(21-12-8-9-13-22(21)26)27-25(29-24)19-10-6-5-7-11-19/h5-17H,3-4H2,1-2H3", "smiles": "CCN(CC)c1ccc(cc1)c1c(nc(o1)c1ccccc1)c1c(Cl)cccc1"}, {"compound_id": 2128346, "pref_name": "TALAZOPARIB", "inchikey": "HWGQMRYQVZSGDQ-HZPDHXFCSA-N", "inchi": "InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1", "smiles": "Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1"}, {"compound_id": 3244755, "pref_name": "1,3-DIMETHYLALLOXAN", "inchikey": "KUCNNTLJQCDKEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O4/c1-7-4(10)3(9)5(11)8(2)6(7)12/h1-2H3", "smiles": "CN1C(=O)N(C)C(=O)C(=O)C1=O"}, {"compound_id": 3260027, "pref_name": "4-AMINO-A-DIETHYLAMINO-O-CRESOL DIHYDROCHLORIDE", "inchikey": "PLISWDVQSUTGTR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18N2O.2ClH/c1-3-13(4-2)8-9-7-10(12)5-6-11(9)14;;/h5-7,14H,3-4,8,12H2,1-2H3;2*1H", "smiles": "Cl.Cl.OC1=CC=C(N)C=C1CN(CC)CC"}, {"compound_id": 3451840, "pref_name": "N-(4-CHLOROBENZYL)-2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)ACETAMIDE", "inchikey": "QWQKVADBVOIFJE-UHFFFAOYSA-N", "inchi": "InChI=1S/2C20H19ClN4O3S/c2*1-13-20-19(16-5-3-4-6-17(16)29(27,28)24(20)2)23-25(13)12-18(26)22-11-14-7-9-15(21)10-8-14/h2*3-10H,11-12H2,1-2H3,(H,22,26)", "smiles": "CN1c2c(C)n(CC(=O)NCc3ccc(Cl)cc3)nc2c4ccccc4S1(=O)=O.CN5c6c(C)n(CC(=O)NCc7ccc(Cl)cc7)nc6c8ccccc8S5(=O)=O"}, {"compound_id": 3224268, "pref_name": "2-METHYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID", "inchikey": "DTUIYOVMTFYCBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2/c1-3-6-2-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)", "smiles": "Cc1ncc([nH]1)C(=O)O"}, {"compound_id": 3227767, "pref_name": "N-(2,6-DINITROPHENYL)-2,4,6-TRINITROANILINE", "inchikey": "OZFMAAJZKNAXBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6N6O10/c19-14(20)6-4-9(17(25)26)12(10(5-6)18(27)28)13-11-7(15(21)22)2-1-3-8(11)16(23)24/h1-5,13H", "smiles": "[O-][N+](=O)c1cc(c(Nc2c(cccc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3251538, "pref_name": "ETHANOL DIGLYCINE, DISODIUM SALT", "inchikey": "BWTDTVIGDKYKCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O5/c9-4(8-3-6(12)13)1-7-2-5(10)11/h4,7-9H,1-3H2,(H,10,11)(H,12,13)", "smiles": "[Na+].[Na+].OC(CNCC([O-])=O)NCC([O-])=O"}, {"compound_id": 3203311, "pref_name": "TEICHOMYCIN A2 FACTOR 3", "inchikey": "BJNLLBUOHPVGFT-PKMGYIMSSA-N", "inchi": "InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1", "smiles": "CCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2c3cc4cc2Oc5ccc(cc5Cl)[C@H]([C@H]6C(=O)N[C@@H](c7cc(cc(c7-c8cc(ccc8O)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9c1cc(cc(c1)Oc1cc(ccc1O)[C@H](C(=O)N[C@H](Cc1ccc(c(c1)Cl)O3)C(=O)N9)N)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)CO)O)O"}, {"compound_id": 3457402, "pref_name": "N-(4-CHLOROBENZYL)-1,3,4-THIADIAZOL-2-AMINE", "inchikey": "LPCMWMAFKKGXIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN3S/c10-8-3-1-7(2-4-8)5-11-9-13-12-6-14-9/h1-4,6H,5H2,(H,11,13)", "smiles": "Clc1ccc(CNc2nncs2)cc1"}, {"compound_id": 3247006, "pref_name": "3,4,5-TRIBROMOBIPHENYL", "inchikey": "GHSQRJGOIOSWQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7H", "smiles": "BrC1=CC(=CC(Br)=C1Br)C1=CC=CC=C1"}, {"compound_id": 3205198, "pref_name": "MYRICETIN", "inchikey": "IKMDFBPHZNJCSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H", "smiles": "C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O"}, {"compound_id": 3210675, "pref_name": "2,2-BIS(((1-OXOALLYL)OXY)METHYL)BUTYL 10,16-DIOXO-13,13-BIS(((1-OXOALLYL)OXY)METHYL)-11,15-DIOXA-2,9-DIAZAOCTADEC-17-ENOATE", "inchikey": "FUTNTFKKRXSZOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H48N2O14/c1-7-26(37)44-19-33(12-6,20-45-27(38)8-2)21-49-31(42)35-17-15-13-14-16-18-36-32(43)50-25-34(22-46-28(39)9-3,23-47-29(40)10-4)24-48-30(41)11-5/h7-11H,1-5,12-25H2,6H3,(H,35,42)(H,36,43)", "smiles": "CCC(COC(=O)NCCCCCCNC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3440030, "pref_name": "1-(4-(1-ACETYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-4-AMINO-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "MNIDWLWYGMGCFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N6O2/c1-13-22-26(20(28)24(13)21)17-10-8-15(9-11-17)18-12-19(25(23-18)14(2)27)16-6-4-3-5-7-16/h3-11,19H,12,21H2,1-2H3", "smiles": "CC(=O)N1N=C(CC1c2ccccc2)c3ccc(cc3)N4N=C(C)N(N)C4=O"}, {"compound_id": 2319063, "pref_name": "ETOGLUCID", "inchikey": "UMILHIMHKXVDGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O6/c1(13-3-5-15-7-11-9-17-11)2-14-4-6-16-8-12-10-18-12/h11-12H,1-10H2", "smiles": "C(COCCOCC1CO1)OCCOCC1CO1"}, {"compound_id": 3430366, "pref_name": "N-BENZYL-6-CHLORO-2-(4-(METHYLSULFONYL)PHENYL)PYRIMIDIN-4-AMINE ", "inchikey": "VHCOHNSSZRPTGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN3O2S/c1-25(23,24)15-9-7-14(8-10-15)18-21-16(19)11-17(22-18)20-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,20,21,22)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(Cl)cc(NCc3ccccc3)n2"}, {"compound_id": 3215708, "pref_name": "ISOPHTHALIC ACID, DIANHYDRIDE WITH DIETHYL BIS(HYDROGEN CARBONATE)", "inchikey": "SXIBCLRNZISNIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O8/c1-3-19-13(17)21-11(15)9-6-5-7-10(8-9)12(16)22-14(18)20-4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCOC(=O)OC(=O)c1cc(ccc1)C(=O)OC(=O)OCC"}, {"compound_id": 3455695, "pref_name": "COCHLIOQUINONE C", "inchikey": "KELSQTYNZXMABE-NMOAWYSDSA-N", "inchi": "InChI=1S/C28H40O7/c1-8-14(2)21(30)15(3)16-13-17(29)20-23(32)25-27(6)11-9-18(26(4,5)33)34-19(27)10-12-28(25,7)35-24(20)22(16)31/h13-15,18-19,23,25,32-33H,8-12H2,1-7H3/t14-,15-,18+,19+,23+,25+,27-,28+/m0/s1", "smiles": "CC[C@H](C)C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](CC[C@]4(C)[C@H]3[C@@H]2O)C(C)(C)O)C1=O"}, {"compound_id": 3230754, "pref_name": "9,12-OCTADECADIENOIC ACID (9Z,12Z)-, 1-METHYLETHYL ESTER", "inchikey": "XEIOPEQGDSYOIH-MURFETPASA-N", "inchi": "InChI=1S/C21H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-", "smiles": "CCCCC/C=CCC=C/CCCCCCCC(=O)OC(C)C"}, {"compound_id": 3218397, "pref_name": "TETRAPHENYLANTIMONY BROMIDE", "inchikey": "SZOUUWBVOLRGQM-UHFFFAOYSA-N", "inchi": "InChI=1S/4C6H5.Sb/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+1", "smiles": "[Br-].C1=CC=C(C=C1)[Sb+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3445183, "pref_name": "6-(3-(DIMETHYLAMINO)-2-HYDROXYPROPYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "QPNOPNWGXRWXMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3S2/c1-12(2)5-7(14)6-13-10(15)8-9(11(13)16)18-4-3-17-8/h7,14H,3-6H2,1-2H3", "smiles": "CN(C)CC(O)CN1C(=O)C2=C(SCCS2)C1=O"}, {"compound_id": 3457538, "pref_name": "N-BENZYL-4-ETHOXYANILINE", "inchikey": "ZAUVBVZMMZMKSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO/c1-2-17-15-10-8-14(9-11-15)16-12-13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3", "smiles": "CCOc1ccc(NCc2ccccc2)cc1"}, {"compound_id": 3247816, "pref_name": "[3S-(3A,3AA,5A\u00df,8E,9B\u00df)]-3A,5,5A,9B-TETRAHYDRO-3,5A,9-TRIMETHYLNAPHTHO[1,2-B]FURAN-2,8(3H,4H)-DIONE 8-OXIME", "inchikey": "DZFUMKYXWIWTMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19NO3/c1-8-10-4-6-15(3)7-5-11(16-18)9(2)12(15)13(10)19-14(8)17/h5,7-8,10,13,18H,4,6H2,1-3H3", "smiles": "O=C1OC2C3=C(C(=NO)C=CC3(C)CCC2C1C)C"}, {"compound_id": 3249622, "pref_name": "TITANIUM TETRAISOPROPYLATE", "inchikey": "VXUYXOFXAQZZMF-UHFFFAOYSA-N", "inchi": "InChI=1S/4C3H7O.Ti/c4*1-3(2)4;/h4*3H,1-2H3;/q4*-1;+4", "smiles": "CC(C)O[Ti](OC(C)C)(OC(C)C)OC(C)C"}, {"compound_id": 3233644, "pref_name": "PERFLUORO(3-CHLORO-2-[2-(FLUOROSULFONYL)ETHOXY]PROPANOYL) FLUORIDE", "inchikey": "MULWMWPAUVOGLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5ClF9O4S/c6-3(9,10)2(8,1(7)16)19-4(11,12)5(13,14)20(15,17)18", "smiles": "FC(=O)C(F)(OC(F)(F)C(F)(F)S(F)(=O)=O)C(F)(F)Cl"}, {"compound_id": 2127251, "pref_name": "LTX-109", "inchikey": "ZVOYWSKEBVVLGW-ZDCRTTOTSA-N", "inchi": "InChI=1S/C43H69N11O3/c1-41(2,3)27-23-28-29(35(43(7,8)9)54-34(28)30(24-27)42(4,5)6)25-33(53-36(55)31(44)17-13-20-50-39(45)46)38(57)52-32(18-14-21-51-40(47)48)37(56)49-22-19-26-15-11-10-12-16-26/h10-12,15-16,23-24,31-33,54H,13-14,17-22,25,44H2,1-9H3,(H,49,56)(H,52,57)(H,53,55)(H4,45,46,50)(H4,47,48,51)/t31-,32-,33-/m0/s1", "smiles": "CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)c2c1"}, {"compound_id": 3217799, "pref_name": "1,4-PIPERAZINEDIMETHANOL", "inchikey": "NQEQVKVMCQIFFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O2/c9-5-7-1-2-8(6-10)4-3-7/h9-10H,1-6H2", "smiles": "OCN1CCN(CO)CC1"}, {"compound_id": 3248595, "pref_name": "1,4-DIOXASPIRO[4.5]DECANE-2-METHANOL, 9-METHYL-6-(1-METHYLETHYL)-", "inchikey": "ZBJCYZPANVLBRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3", "smiles": "CC(C)C1CCC(C)CC11OCC(CO)O1"}, {"compound_id": 3254756, "pref_name": "4-ACETYL-3,5-DIMETHOXYBENZOIC ACID", "inchikey": "YDAUNLHADFMIBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O5/c1-6(12)10-8(15-2)4-7(11(13)14)5-9(10)16-3/h4-5H,1-3H3,(H,13,14)", "smiles": "COc1cc(cc(OC)c1C(=O)C)C(=O)O"}, {"compound_id": 3213415, "pref_name": "1,3,6,8-NONATETRAEN-5-ONE, 1,9-DIPHENYL-", "inchikey": "RLJALOQFYHCJKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O/c22-21(17-9-7-15-19-11-3-1-4-12-19)18-10-8-16-20-13-5-2-6-14-20/h1-18H/b15-7+,16-8+,17-9+,18-10+", "smiles": "O=C(/C=C/C=C/c1ccccc1)/C=C/C=C/c1ccccc1"}, {"compound_id": 3203218, "pref_name": "2-PENTANONE, 5-CHLORO-", "inchikey": "XVRIEWDDMODMGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO/c1-5(7)3-2-4-6/h2-4H2,1H3", "smiles": "CC(=O)CCCCl"}, {"compound_id": 3453454, "pref_name": "2-ISOPROPYL-4-METHYLPHENYL 3-(4-CHLOROPHENYL)ACRYLATE", "inchikey": "ASHUCMCTDNUVFI-YRNVUSSQSA-N", "inchi": "InChI=1S/C19H19ClO2/c1-13(2)17-12-14(3)4-10-18(17)22-19(21)11-7-15-5-8-16(20)9-6-15/h4-13H,1-3H3/b11-7+", "smiles": "CC(C)c1cc(C)ccc1OC(=O)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 3455692, "pref_name": "N1-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)-2-(METHOXYIMINO)MALONAMIDE", "inchikey": "FHOTYJGEOBTSCC-AWNIVKPZSA-N", "inchi": "InChI=1S/C9H14N4O4/c1-9(2)4-5(12-17-9)11-8(15)6(7(10)14)13-16-3/h4H2,1-3H3,(H2,10,14)(H,11,12,15)/b13-6+", "smiles": "CO\\N=C(/C(=O)N)\\C(=O)NC1=NOC(C)(C)C1"}, {"compound_id": 3194415, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 5-AMINO-3-[[4-[2-[4-[(7-AMINO-1-HYDROXY-3-SULFO-2-NAPHTHALENYL)AZO]-2-SULFOPHENYL]ETHENYL]-3-SULFOPHENYL]AZO]-4-HYDROXY-, LITHIUM SODIUM SALT, COMPD. WITH 2,2'-(METHYLIMINO)BIS[ETHANOL]", "inchikey": "YCNLCRJMFWBWAD-UHFFFAOYSA-L", "inchi": "InChI=1/C34H26N6O17S5.C5H13NO2.Li.Na/c35-20-6-3-18-10-28(61(52,53)54)31(33(41)24(18)12-20)39-37-21-7-4-16(26(13-21)59(46,47)48)1-2-17-5-8-22(14-27(17)60(49,50)51)38-40-32-29(62(55,56)57)11-19-9-23(58(43,44)45)15-25(36)30(19)34(32)42;1-6(2-4-7)3-5-8;;/h1-15,41-42H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);7-8H,2-5H2,1H3;;/q;;2*+1/p-2", "smiles": "[Li+].[Na+].OCCN(C)CCO.OS(=O)(=O)c6cc1ccc(N)cc1c(O)c6N=Nc5ccc(C=Cc2ccc(cc2S(O)(=O)=O)N=Nc4c(cc3cc(cc(N)c3c4O)S([O-])(=O)=O)S([O-])(=O)=O)c(c5)S(O)(=O)=O"}, {"compound_id": 3226093, "pref_name": "4-CHLORO-3-NITROPHENYL 2-THIENYL KETONE", "inchikey": "OELFHUHQZUESIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6ClNO3S/c12-8-4-3-7(6-9(8)13(15)16)11(14)10-2-1-5-17-10/h1-6H", "smiles": "[O-][N+](=O)c1c(Cl)ccc(c1)C(=O)c1cccs1"}, {"compound_id": 3456574, "pref_name": "N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-ETHOXYBENZAMIDE", "inchikey": "OMWBRMCCSKMHMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O2S/c1-2-23-14-6-4-3-5-13(14)15(22)19-17-21-20-16(24-17)11-7-9-12(18)10-8-11/h3-10H,2H2,1H3,(H,19,21,22)", "smiles": "CCOc1ccccc1C(=O)Nc2nnc(s2)c3ccc(Cl)cc3"}, {"compound_id": 3251463, "pref_name": "2,6-DIMETHYLOCTA-2,7-DIENYL ACETATE", "inchikey": "KHXMGJZMOXCCNP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,8,10H,1,6-7,9H2,2-4H3", "smiles": "O=C(OCC(=CCCC(C=C)C)C)C"}, {"compound_id": 3202649, "pref_name": "10-(3-(4-(2-HYDROXYETHYL)PIPERIDINO)PROPYL)-7-METHOXY-N,N-DIMETHYL-10H-PHENOTHIAZINE-2-SULPHONAMIDE", "inchikey": "NRBDOJCWXAOZLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H35N3O4S2/c1-26(2)34(30,31)21-6-8-24-23(18-21)28(22-7-5-20(32-3)17-25(22)33-24)13-4-12-27-14-9-19(10-15-27)11-16-29/h5-8,17-19,29H,4,9-16H2,1-3H3", "smiles": "COc1cc2c(cc1)N(CCCN1CCC(CCO)CC1)c1cc(ccc1S2)S(=O)(=O)N(C)C"}, {"compound_id": 3250394, "pref_name": "ETHYL PROPOXY ALUMINIUM CHLORIDE", "inchikey": "OZDCXCTXEUFFEV-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H7O.C2H5.Al.ClH/c1-2-3-4;1-2;;/h2-3H2,1H3;1H2,2H3;;1H/q-1;;+2;/p-1", "smiles": "CCCO[Al](Cl)CC"}, {"compound_id": 3448147, "pref_name": "6-BROMO-2-ETHOXY-3-ISOBUTYL-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "QKZNYWONFKENIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19BrNO2PS/c1-4-16-18(19)15(8-10(2)3)9-11-7-12(14)5-6-13(11)17-18/h5-7,10H,4,8-9H2,1-3H3", "smiles": "CCOP1(=S)Oc2ccc(Br)cc2CN1CC(C)C"}, {"compound_id": 3443893, "pref_name": "N'-(4-BROMOBENZYLIDENE)NICOTINOHYDRAZIDE", "inchikey": "KVKLWTWNUONLSR-LZYBPNLTSA-N", "inchi": "InChI=1S/C13H10BrN3O/c14-12-5-3-10(4-6-12)8-16-17-13(18)11-2-1-7-15-9-11/h1-9H,(H,17,18)/b16-8+", "smiles": "Brc1ccc(\\C=N\\NC(=O)c2cccnc2)cc1"}, {"compound_id": 3224981, "pref_name": "BUTAN-2-ONE O,O',O'',O'''-SILANETETRAYLTETRAOXIME", "inchikey": "INETXKGLHYNTHK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32N4O4Si/c1-9-13(5)17-21-25(22-18-14(6)10-2,23-19-15(7)11-3)24-20-16(8)12-4/h9-12H2,1-8H3", "smiles": "N(O[Si](ON=C(C)CC)(ON=C(C)CC)ON=C(C)CC)=C(C)CC"}, {"compound_id": 3242686, "pref_name": "1,2-DIPHENYL-2-[(TETRAHYDRO-2H-PYRAN-2-YL)OXY]ETHAN-1-ONE", "inchikey": "DNNDHIKCLIZHBH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20O3/c20-18(15-9-3-1-4-10-15)19(16-11-5-2-6-12-16)22-17-13-7-8-14-21-17/h1-6,9-12,17,19H,7-8,13-14H2", "smiles": "O=C(C=1C=CC=CC1)C(OC2OCCCC2)C=3C=CC=CC3"}, {"compound_id": 3260771, "pref_name": "[D-ASP3,D-MEO-GLU6]MC-LR", "inchikey": "TWEYNHXDPXMESM-QYZWFTJFSA-N", "inchi": "InChI=1S/C49H74N10O12/c1-27(2)23-37-46(66)58-38(47(67)68)26-40(60)54-35(17-14-22-52-49(50)51)45(65)55-34(19-18-28(3)24-29(4)39(70-9)25-33-15-12-11-13-16-33)30(5)42(62)56-36(48(69)71-10)20-21-41(61)59(8)32(7)44(64)53-31(6)43(63)57-37/h11-13,15-16,18-19,24,27,29-31,34-39H,7,14,17,20-23,25-26H2,1-6,8-10H3,(H,53,64)(H,54,60)(H,55,65)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H4,50,51,52)/b19-18+,28-24+/t29-,30-,31+,34-,35-,36+,37-,38+,39-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)OC)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3446613, "pref_name": "N-ACETYL-N-(4-(4-CYANOPHENOXY)BENZYL)-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "YRZPZDPNJMJFFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O3/c1-15-12-21(25(3)24-15)22(28)26(16(2)27)14-18-6-10-20(11-7-18)29-19-8-4-17(13-23)5-9-19/h4-12H,14H2,1-3H3", "smiles": "CC(=O)N(Cc1ccc(Oc2ccc(cc2)C#N)cc1)C(=O)c3cc(C)nn3C"}, {"compound_id": 3234244, "pref_name": "4-PROPOXYBENZENE-1,2-DIAMINE", "inchikey": "UUAOMJOZLSTWIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6H,2,5,10-11H2,1H3", "smiles": "CCCOc1cc(N)c(N)cc1"}, {"compound_id": 3234984, "pref_name": "TA 0910", "inchikey": "LQZAIAZUDWIVPM-SRVKXCTJSA-N", "inchi": "InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1", "smiles": "CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N3CCC[C@H]3C(N)=O"}, {"compound_id": 3223528, "pref_name": "1-[(DODECYLPHENYL)METHYL]QUINOLINIUM", "inchikey": "CNLZTMKTPMBSIV-UHFFFAOYSA-N", "inchi": "InChI=1/C28H38N/c1-2-3-4-5-6-7-8-9-10-11-17-25-18-12-13-20-27(25)24-29-23-16-21-26-19-14-15-22-28(26)29/h12-16,18-23H,2-11,17,24H2,1H3/q+1", "smiles": "C=1C=CC2=C(C1)C=CC=[N+]2CC=3C=CC=CC3CCCCCCCCCCCC"}, {"compound_id": 3196655, "pref_name": "ACETYL CHLORIDE, [2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-", "inchikey": "KSYTWDUNKAIFLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27ClO2/c1-7-17(3,4)13-9-10-15(21-12-16(19)20)14(11-13)18(5,6)8-2/h9-11H,7-8,12H2,1-6H3", "smiles": "CCC(C)(C)c1ccc(OCC(=O)Cl)c(c1)C(C)(C)CC"}, {"compound_id": 3202740, "pref_name": "TETRAIODOETHENE", "inchikey": "ZGQURDGVBSSDNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C2I4/c3-1(4)2(5)6", "smiles": "IC(=C(I)I)I"}, {"compound_id": 3447143, "pref_name": "RS-TRANS-4-CHLORO-N-(4-CHLORO-3-NITROBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "JLKQXFUSWLDNMY-QPJJXVBHSA-N", "inchi": "InChI=1S/C16H20Cl2N2O3/c1-11(2)9-19(16(21)7-4-12(3)17)10-13-5-6-14(18)15(8-13)20(22)23/h4-8,11-12H,9-10H2,1-3H3/b7-4+", "smiles": "CC(C)CN(Cc1ccc(Cl)c(c1)[N+](=O)[O-])C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3208750, "pref_name": "MET. 4 (IMIDACLOPRID) / DPD", "inchikey": "XWSDMQFXESKQRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN4O/c10-7-2-1-6(3-12-7)4-14-5-8(15)13-9(14)11/h1-3H,4-5H2,(H2,11,13,15)", "smiles": "Clc1ccc(CN2CC(=O)NC2=N)cn1"}, {"compound_id": 3430544, "pref_name": "ISOTETRANDRINE", "inchikey": "WVTKBKWTSCPRNU-IHLOFXLRSA-N", "inchi": "InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1", "smiles": "COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34"}, {"compound_id": 3452111, "pref_name": "4-TERT-BUTYLPHENYL 1-BENZYL-3-(4-METHYLPHENYL)-1HPYRAZOLE-5-CARBOXYLATE", "inchikey": "CPCCOWOYNFOGSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N2O2/c1-20-10-12-22(13-11-20)25-18-26(30(29-25)19-21-8-6-5-7-9-21)27(31)32-24-16-14-23(15-17-24)28(2,3)4/h5-18H,19H2,1-4H3", "smiles": "Cc1ccc(cc1)c2cc(C(=O)Oc3ccc(cc3)C(C)(C)C)n(Cc4ccccc4)n2"}, {"compound_id": 3435841, "pref_name": "ETHYL 4-AMINO-3-(4-BROMOPHENYL)-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "PKSWXIVVBYBVSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12BrN3O2/c1-2-18-12(17)11-9(14)10(15-16-11)7-3-5-8(13)6-4-7/h3-6H,2,14H2,1H3,(H,15,16)", "smiles": "CCOC(=O)c1[nH]nc(c1N)c2ccc(Br)cc2"}, {"compound_id": 3242669, "pref_name": "ETHYL N,N-DIBUTYL-BETA-ALANINATE", "inchikey": "SVFAGVSFZREYAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H27NO2/c1-4-7-10-14(11-8-5-2)12-9-13(15)16-6-3/h4-12H2,1-3H3", "smiles": "CCCCN(CCCC)CCC(=O)OCC"}, {"compound_id": 3450581, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)-6-(METHOXYMETHYL)PHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "NTBVTCXMRYKRTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F2N3O6S/c1-25-8-9-5-4-6-10(13(9)21-28(23,24)16(17)18)14(22)15-19-11(26-2)7-12(20-15)27-3/h4-7,14,16,21-22H,8H2,1-3H3", "smiles": "COCc1cccc(C(O)c2nc(OC)cc(OC)n2)c1NS(=O)(=O)C(F)F"}, {"compound_id": 3240239, "pref_name": "2-[[(4-ETHOXYPHENYL)METHYLHYDRAZONO]METHYL]-1,3,3-TRIMETHYL-3H-INDOLIUM CHLORIDE", "inchikey": "DRRLFORPUOLSPC-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25N3O.ClH/c1-5-25-17-12-10-16(11-13-17)14-22-23-15-20-21(2,3)18-8-6-7-9-19(18)24(20)4;/h6-13,15H,5,14H2,1-4H3;1H", "smiles": "[Cl-].N(=CC1=[N+](C=2C=CC=CC2C1(C)C)C)NCC3=CC=C(OCC)C=C3"}, {"compound_id": 3439024, "pref_name": "3-(4-CHLORO-PHENYLCARBAMOYL)-1-[(4-METHOXY-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "CFMXZVFFHXIBPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClN3O3.ClH/c1-28-19-10-8-17(9-11-19)23-20(26)14-25-12-2-3-15(13-25)21(27)24-18-6-4-16(22)5-7-18;/h2-13H,14H2,1H3,(H-,23,24,26,27);1H", "smiles": "[Cl-].COc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccc(Cl)cc3)cc1"}, {"compound_id": 3234268, "pref_name": "(E)-2-PHENYLPROPENYL ACETATE", "inchikey": "CLCGEEANBAUENX-CMDGGOBGSA-N", "inchi": "InChI=1/C11H12O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-8H,1-2H3", "smiles": "CC(=O)OC=C(/C)c1ccccc1"}, {"compound_id": 3428287, "pref_name": "1-(3-BENZYL-4-HYDROXYNAPHTHALEN-1-YL)ETHANONE ", "inchikey": "QSOBILIYPNQGIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O2/c1-13(20)18-12-15(11-14-7-3-2-4-8-14)19(21)17-10-6-5-9-16(17)18/h2-10,12,21H,11H2,1H3", "smiles": "CC(=O)c1cc(Cc2ccccc2)c(O)c3ccccc13"}, {"compound_id": 3258954, "pref_name": "BENZOIC ACID, 3-AMINO-4-HYDROXY-, METHYL ESTER", "inchikey": "VNQABZCSYCTZMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3", "smiles": "COC(=O)c1cc(N)c(O)cc1"}, {"compound_id": 3448984, "pref_name": "1,1-DIMETHYL-3-P-TOLYLUREA", "inchikey": "QTERLAXNZRFFMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-8-4-6-9(7-5-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13)", "smiles": "CN(C)C(=O)Nc1ccc(C)cc1"}, {"compound_id": 3243068, "pref_name": "1,2,3,6,7,8-HXBDD (HEXADIOXIN)", "inchikey": "QHJJFBHAYBGEDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br6O2/c13-3-1-5-11(9(17)7(3)15)20-6-2-4(14)8(16)10(18)12(6)19-5/h1-2H", "smiles": "Brc1cc2Oc3c(Br)c(Br)c(Br)cc3Oc2c(Br)c1Br"}, {"compound_id": 3212019, "pref_name": "2-[4-[(2-BROMO-4-NITROPHENYL)AZO]-N-(2-CYANOETHYL)-3-METHYLANILINO]ETHYL ACETATE", "inchikey": "NJWTYPIIRUIFEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20BrN5O4/c1-14-12-16(25(9-3-8-22)10-11-30-15(2)27)4-6-19(14)23-24-20-7-5-17(26(28)29)13-18(20)21/h4-7,12-13H,3,9-11H2,1-2H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=CC=C(C=C2Br)[N+](=O)[O-])C(=C1)C)CCOC(=O)C"}, {"compound_id": 3442266, "pref_name": "3-(4-CHLORO-5-(2-CHLOROALLYLOXY)-2-FLUOROPHENYL)-7-METHYL-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(7H)-ONE", "inchikey": "TVEKYYDBCCGMMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2FN5O2/c1-7(15)6-24-12-4-11(10(17)3-9(12)16)22-14(23)8-5-18-21(2)13(8)19-20-22/h3-5H,1,6H2,2H3", "smiles": "Cn1ncc2C(=O)N(N=Nc12)c3cc(OCC(=C)Cl)c(Cl)cc3F"}, {"compound_id": 3235981, "pref_name": "CIS-PIPERINE", "inchikey": "MXXWOMGUGJBKIW-PORYWJCVSA-N", "smiles": "C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3"}, {"compound_id": 3246121, "pref_name": "7-HYDROXYTACRINE", "inchikey": "XEUVIAIVRAPEEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h3,5,7,16H,1-2,4,6H2,(H2,14,15)", "smiles": "C1CCc2c(C1)c(c1cccc(c1n2)O)N"}, {"compound_id": 2126695, "pref_name": "FENOVERINE", "inchikey": "UBAJTZKNDCEGKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2", "smiles": "O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21"}, {"compound_id": 3448616, "pref_name": "SAMADERINS B", "inchikey": "CVLVYBSPYHCGGU-VQXUUFQGSA-N", "inchi": "InChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1", "smiles": "CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]34CO[C@]5(C)[C@@H](OC(=O)[C@H]35)[C@H](O)[C@H]24"}, {"compound_id": 3428432, "pref_name": "4-{5-[3-BENZYL-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-2-BUTYL-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID ", "inchikey": "JVGDBLGTHRLTPK-HMAPJEAMSA-N", "inchi": "InChI=1S/C26H26N4O4/c1-2-3-9-23-27-15-21(29(23)16-19-10-12-20(13-11-19)25(32)33)14-22-24(31)28-26(34)30(22)17-18-7-5-4-6-8-18/h4-8,10-15H,2-3,9,16-17H2,1H3,(H,32,33)(H,28,31,34)/b22-14-", "smiles": "CCCCc1ncc(\\C=C\\2/N(Cc3ccccc3)C(=O)NC2=O)n1Cc4ccc(cc4)C(=O)O"}, {"compound_id": 3431433, "pref_name": "5,7-DIHYDROXY-4-METHYLPHTHALIDE", "inchikey": "GXYQICKPCCBIIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c1-4-5-3-13-9(12)8(5)7(11)2-6(4)10/h2,10-11H,3H2,1H3", "smiles": "Cc1c(O)cc(O)c2C(=O)OCc12"}, {"compound_id": 3429705, "pref_name": "(2E,4E)-1-(2-HYDROXYPHENYL)-5-PHENYL-2,4-PENTADIEN-1-ONE ", "inchikey": "DXWDXKXZKZQFAW-PHFXQHTASA-N", "inchi": "InChI=1S/C17H14O2/c18-16(15-11-5-7-13-17(15)19)12-6-4-10-14-8-2-1-3-9-14/h1-13,19H/b10-4+,12-6+", "smiles": "Oc1ccccc1C(=O)\\C=C\\C=C\\c2ccccc2"}, {"compound_id": 3441007, "pref_name": "METHYL 3-O-TOLYLPROPANOATE", "inchikey": "HVQPUZKBILZOLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-9-5-3-4-6-10(9)7-8-11(12)13-2/h3-6H,7-8H2,1-2H3", "smiles": "COC(=O)CCc1ccccc1C"}, {"compound_id": 3259872, "pref_name": "N-ACETYL-N-[5-CYANO-3-(2-DIBUTYLAMINO-4-PHENYLTHIAZOL-5-YL-METHYLENE)-4-METHYL-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIDIN-1-YL]BENZAMIDE", "inchikey": "LCSYKIIQYWRRIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H35N5O4S/c1-5-7-19-37(20-8-6-2)34-36-30(25-15-11-9-12-16-25)29(44-34)21-27-23(3)28(22-35)33(43)39(32(27)42)38(24(4)40)31(41)26-17-13-10-14-18-26/h9-18,21H,5-8,19-20H2,1-4H3", "smiles": "CCCCN(CCCC)c1nc(c(C=C2C(C)=C(C#N)C(=O)N(N(C(C)=O)C(=O)c3ccccc3)C2=O)s1)-c1ccccc1"}, {"compound_id": 3207235, "pref_name": "3H-NAPHTHO[1,2,3-DE]QUINOLINE-1-CARBOXYLIC ACID, 6-[(4-CHLOROPHENYL)AMINO]-2,7-DIHYDRO-4-METHYL-2,7-DIOXO-, ETHYL ESTER", "inchikey": "PNTKMGYQLRLHDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19ClN2O4/c1-3-33-26(32)22-19-16-6-4-5-7-17(16)24(30)20-18(28-15-10-8-14(27)9-11-15)12-13(2)23(21(19)20)29-25(22)31/h4-12,28H,3H2,1-2H3,(H,29,31)", "smiles": "CCOC(=O)c1c2c3ccccc3c(=O)c3c(Nc4ccc(Cl)cc4)cc(C)c([nH]c1=O)c23"}, {"compound_id": 3251494, "pref_name": "CERAMIDE (D18:1/12:0)", "inchikey": "VODZWWMEJITOND-NXCSZAMKSA-N", "inchi": "InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)C=CCCCCCCCCCCCCC"}, {"compound_id": 3458716, "pref_name": "5,7-DIMETHOXY-4-(4-METHYLPIPERAZIN-1-YL)-2-PHENYLQUINOLINE", "inchikey": "PLIQXFGTHSMWHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O2/c1-24-9-11-25(12-10-24)20-15-18(16-7-5-4-6-8-16)23-19-13-17(26-2)14-21(27-3)22(19)20/h4-8,13-15H,9-12H2,1-3H3", "smiles": "COc1cc(OC)c2c(cc(nc2c1)c3ccccc3)N4CCN(C)CC4"}, {"compound_id": 3206173, "pref_name": "9-OCTADECENOIC ACID, 9-SULFO-, 1-(BRANCHED AND LINEAR PENTYL) ESTERS", "inchikey": "PERFLJBVIJTRDU-XLNRJJMWSA-N", "inchi": "InChI=1S/C23H44O5S/c1-4-6-7-8-9-11-14-17-22(29(25,26)27)18-15-12-10-13-16-19-23(24)28-20-21(3)5-2/h17,21H,4-16,18-20H2,1-3H3,(H,25,26,27)/b22-17-", "smiles": "CCCCCCCCC=C(CCCCCCCC(=O)OCC(C)CC)[S](O)(=O)=O"}, {"compound_id": 3198782, "pref_name": "ALPHA-SOLANINE", "inchikey": "ZGVSETXHNHBTRK-UDJLNJFBSA-N", "inchi": "InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23?,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1", "smiles": "C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5CC(CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3196553, "pref_name": "ETHYL 4-[(4-CHLOROPHENYL)(PHENYLACETYL)AMINO]PIPERIDINE-1-CARBOXYLATE", "inchikey": "IEWGVRLUCGRTRP-UHFFFAOYSA-N", "inchi": "InChI=1/C22H25ClN2O3/c1-2-28-22(27)24-14-12-20(13-15-24)25(19-10-8-18(23)9-11-19)21(26)16-17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3", "smiles": "O=C(OCC)N1CCC(N(C2=CC=C(Cl)C=C2)C(=O)CC=3C=CC=CC3)CC1"}, {"compound_id": 3438727, "pref_name": "2-[(4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]-N-[(3-NITROPHENYL)SULFONYL]ACETOHYDRAZIDE", "inchikey": "RXKLORKEXAPXCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O8S/c1-11-7-18(23)29-16-9-13(5-6-15(11)16)28-10-17(22)19-20-30(26,27)14-4-2-3-12(8-14)21(24)25/h2-9,20H,10H2,1H3,(H,19,22)", "smiles": "CC1=CC(=O)Oc2cc(OCC(=O)NNS(=O)(=O)c3cccc(c3)[N+](=O)[O-])ccc12"}, {"compound_id": 3252935, "pref_name": "2-[2-(2-METHOXYETHOXY)ETHOXY]PROPANE", "inchikey": "RJBIZCOYFBKBIM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O3/c1-8(2)11-7-6-10-5-4-9-3/h8H,4-7H2,1-3H3", "smiles": "O(C)CCOCCOC(C)C"}, {"compound_id": 3211222, "pref_name": "PERFLUORO-3,4-DIMETHYLHEXANE", "inchikey": "AILNJPONTDNFHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F18/c9-1(5(15,16)17,3(11,12)7(21,22)23)2(10,6(18,19)20)4(13,14)8(24,25)26", "smiles": "FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F"}, {"compound_id": 3220548, "pref_name": "5-(AMINOSULPHONYL)-N-[[1-(2-HYDROXYETHYL)-2-PYRROLIDINYL]METHYL]-2-METHOXYBENZAMIDE", "inchikey": "XHLGUBRTGCPSIP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H23N3O5S/c1-23-14-5-4-12(24(16,21)22)9-13(14)15(20)17-10-11-3-2-6-18(11)7-8-19/h4-5,9,11,19H,2-3,6-8,10H2,1H3,(H,17,20)(H2,16,21,22)", "smiles": "O=C(NCC1N(CCO)CCC1)C2=CC(=CC=C2OC)S(=O)(=O)N"}, {"compound_id": 3459001, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-((2R,3R)-2-MERCAPTO-3-METHYLPENTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "OGXZPPQKOPSYNJ-GHVLARLOSA-N", "inchi": "InChI=1S/C27H34N2O4S/c1-3-18(2)23(34)24(30)29-27(15-7-8-16-27)26(33)28-22(25(31)32)17-19-11-13-21(14-12-19)20-9-5-4-6-10-20/h4-6,9-14,18,22-23,34H,3,7-8,15-17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t18-,22?,23-/m1/s1", "smiles": "CC[C@@H](C)[C@@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 3226758, "pref_name": "[1,1'-BIPHENYL]-4,4'-DICARBONYL DICHLORIDE", "inchikey": "QDBOAKPEXMMQFO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H8Cl2O2/c15-13(17)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(16)18/h1-8H", "smiles": "O=C(Cl)C=1C=CC(=CC1)C2=CC=C(C=C2)C(=O)Cl"}, {"compound_id": 3197456, "pref_name": "DIETHYL 4,4'-(1,3,6,8-TETRAOXO-1,3,6,8-TETRAHYDROBENZO[LMN][3,8]PHENANTHROLINE-2,7-DIYL)DIBENZOATE", "inchikey": "VJGZSQFTKVTZJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H22N2O8/c1-3-41-31(39)17-5-9-19(10-6-17)33-27(35)21-13-15-23-26-24(16-14-22(25(21)26)28(33)36)30(38)34(29(23)37)20-11-7-18(8-12-20)32(40)42-4-2/h5-16H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C(=O)N(C5=O)C6=CC=C(C=C6)C(=O)OCC)C2=O"}, {"compound_id": 3248614, "pref_name": "(Z)-1-[(OCTADEC-9-ENYLOXY)METHYL]PROPYL HYDROGEN SULPHATE", "inchikey": "CXECSFAECLYBNS-QXMHVHEDSA-N", "inchi": "InChI=1/C22H44O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-22(4-2)27-28(23,24)25/h11-12,22H,3-10,13-21H2,1-2H3,(H,23,24,25)", "smiles": "O=S(=O)(O)OC(COCCCCCCCCC=CCCCCCCCC)CC"}, {"compound_id": 3448802, "pref_name": "1-BENZYL-3-(HYDROXY(NAPHTHALEN-2-YL)METHYL)PIPERIDIN-2-ONE", "inchikey": "HXWLZAJEWVRWDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23NO2/c25-22(20-13-12-18-9-4-5-10-19(18)15-20)21-11-6-14-24(23(21)26)16-17-7-2-1-3-8-17/h1-5,7-10,12-13,15,21-22,25H,6,11,14,16H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccc4ccccc4c3"}, {"compound_id": 3438573, "pref_name": "4-FLUORO-N'-(4-METHOXYBENZYLIDENE)BENZOHYDRAZIDE", "inchikey": "NRVCEWCBJQQNPJ-LICLKQGHSA-N", "inchi": "InChI=1S/C15H13FN2O2/c1-20-14-8-2-11(3-9-14)10-17-18-15(19)12-4-6-13(16)7-5-12/h2-10H,1H3,(H,18,19)/b17-10+", "smiles": "COc1ccc(\\C=N\\NC(=O)c2ccc(F)cc2)cc1"}, {"compound_id": 3453612, "pref_name": "N-(4-FLUOROBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "FQYAHAARRZIJLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11FN2O/c11-9-3-1-8(2-4-9)7-13-10-12-5-6-14-10/h1-4H,5-7H2,(H,12,13)", "smiles": "Fc1ccc(CNC2=NCCO2)cc1"}, {"compound_id": 3205387, "pref_name": "N2-[(1,1-DIMETHYLETHOXY)CARBONYL]-N5-[IMINO(NITROAMINO)METHYL]-L-ORNITHINE", "inchikey": "OZSSOVRIEPAIMP-ZETCQYMHSA-N", "inchi": "InChI=1/C11H21N5O6/c1-11(2,3)22-10(19)14-7(8(17)18)5-4-6-13-9(12)15-16(20)21/h7H,4-6H2,1-3H3,(H,14,19)(H,17,18)(H3,12,13,15)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CCCNC(=N)N[N+](=O)[O-]"}, {"compound_id": 3426739, "pref_name": "METHYL BENZOATE", "inchikey": "QPJVMBTYPHYUOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "COC(=O)c1ccccc1"}, {"compound_id": 3443282, "pref_name": "N'-(4-CHLOROBENZYLIDENE)-1-CYCLOPROPYL-6-FLUORO-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "XNKDOBVALJHXHA-HQDYHJHZSA-N", "inchi": "InChI=1S/C31H29ClFN5O3/c1-41-24-10-8-22(9-11-24)36-12-14-37(15-13-36)29-17-28-25(16-27(29)33)30(39)26(19-38(28)23-6-7-23)31(40)35-34-18-20-2-4-21(32)5-3-20/h2-5,8-11,16-19,23H,6-7,12-15H2,1H3,(H,35,40)/b34-18-", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)N\\N=C/c5ccc(Cl)cc5)C(=O)c4cc3F)C6CC6"}, {"compound_id": 3452645, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(2,4,6-TRIMETHOXYBENZAMIDO)PROPANETHIOATE", "inchikey": "PYBHQQQGIUSSKV-RBUKOAKNSA-N", "inchi": "InChI=1S/C28H31NO5S/c1-18(15-20-11-13-22(14-12-20)21-9-7-6-8-10-21)35-28(31)19(2)29-27(30)26-24(33-4)16-23(32-3)17-25(26)34-5/h6-14,16-19H,15H2,1-5H3,(H,29,30)/t18-,19+/m0/s1", "smiles": "COc1cc(OC)c(C(=O)N[C@H](C)C(=O)S[C@@H](C)Cc2ccc(cc2)c3ccccc3)c(OC)c1"}, {"compound_id": 3251193, "pref_name": "4-P-TOLYLMERCAPTO-2,5-DIETHOXYNITROBENZENE", "inchikey": "JRKVBFFPQZNRRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO4S/c1-4-21-15-11-17(23-13-8-6-12(3)7-9-13)16(22-5-2)10-14(15)18(19)20/h6-11H,4-5H2,1-3H3", "smiles": "CCOc1cc(Sc2ccc(C)cc2)c(OCC)cc1[N+](=O)[O-]"}, {"compound_id": 3197428, "pref_name": "A,A,A-TRIFLUORO-P-TOLUOYL CHLORIDE", "inchikey": "OXZYBOLWRXENKT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H", "smiles": "O=C(Cl)C1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3427992, "pref_name": "2'-ETHYNYL-D-CYTIDINE", "inchikey": "LMPQMWCSENOFHW-PNHWDRBUSA-N", "inchi": "InChI=1S/C11H13N3O5/c1-2-11(18)8(16)6(5-15)19-9(11)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8-,9-,11-/m1/s1", "smiles": "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)C#C"}, {"compound_id": 3208248, "pref_name": "N-(4-(4-(ACETYLAMINO)-3-CHLOROBENZYL)-2-CHLOROPHENYL)ACETAMIDE", "inchikey": "ULXWIWCUCFCRSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O2/c1-10(22)20-16-5-3-12(8-14(16)18)7-13-4-6-17(15(19)9-13)21-11(2)23/h3-6,8-9H,7H2,1-2H3,(H,20,22)(H,21,23)", "smiles": "CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)c(Cl)c2)cc1Cl"}, {"compound_id": 3447072, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(3-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "LYIXYIZJQVGZQG-MDZDMXLPSA-N", "inchi": "InChI=1S/C17H14N2O2/c1-21-13-6-4-5-12(11-13)9-10-16(20)17-18-14-7-2-3-8-15(14)19-17/h2-11H,1H3,(H,18,19)/b10-9+", "smiles": "COc1cccc(\\C=C\\C(=O)c2nc3ccccc3[nH]2)c1"}, {"compound_id": 3439849, "pref_name": "4,5-DI-PHENYL-2-[4-(PERHYDROAZEPINO)-2-BUTYNYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "SLFPNJKCCHNBKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O/c29-24-27(20-12-11-19-26-17-9-1-2-10-18-26)25-23(21-13-5-3-6-14-21)28(24)22-15-7-4-8-16-22/h3-8,13-16H,1-2,9-10,17-20H2", "smiles": "O=C1N(CC#CCN2CCCCCC2)N=C(N1c3ccccc3)c4ccccc4"}, {"compound_id": 3232354, "pref_name": "HEX-(4Z)-ENYL ACETATE", "inchikey": "SXIMDPDAXHQFFD-ARJAWSKDSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h3-4H,5-7H2,1-2H3/b4-3-", "smiles": "O=C(C)OCCC/C=CC"}, {"compound_id": 3204700, "pref_name": "TERT-BUTYL 4-CHLORO-3-OXOBUTYRATE", "inchikey": "DVOUIKQENBFPRS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13ClO3/c1-8(2,3)12-7(11)4-6(10)5-9/h4-5H2,1-3H3", "smiles": "O=C(OC(C)(C)C)CC(=O)CCl"}, {"compound_id": 3438836, "pref_name": "N-{5-[(4-CHLOROPHENYL)METHYLENE]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}CARBOXAMIDE", "inchikey": "RZSIKCJQUWMTDX-NVMPUMLXSA-N", "inchi": "InChI=1S/C38H27ClN4O4S/c1-23-6-10-25(11-7-23)34-40-32-5-3-2-4-31(32)36(46)42(34)29-18-12-26(13-19-29)35(45)41-43-37(47)33(22-24-8-16-28(39)17-9-24)48-38(43)27-14-20-30(44)21-15-27/h2-22,38,44H,1H3,(H,41,45)/b33-22-", "smiles": "Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2c4ccc(cc4)C(=O)NN5C(S\\C(=C/c6ccc(Cl)cc6)\\C5=O)c7ccc(O)cc7"}, {"compound_id": 3218691, "pref_name": "2-AMINO-2-METHYL-BUTYRONITRILE", "inchikey": "JCLSEQJEXYHVTC-UHFFFAOYNA-N", "inchi": "InChI=1S/C5H10N2/c1-3-5(2,7)4-6/h3,7H2,1-2H3/t5-/m0/s1", "smiles": "CCC(C)(N)C#N"}, {"compound_id": 2324409, "pref_name": "DOTHIEPIN", "inchikey": "PHTUQLWOUWZIMZ-GZTJUZNOSA-N", "inchi": "InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+", "smiles": "CN(C)CC/C=C1\\c2ccccc2CSc2ccccc21"}, {"compound_id": 3447838, "pref_name": "1-CYCLOPROPYL-3-((3,4-DIMETHOXYPHENYL)(HYDROXY)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "YOURCSLRAMOAPE-PFONDFGASA-N", "inchi": "InChI=1S/C16H17NO5/c1-21-12-6-3-9(7-13(12)22-2)15(19)14-11(18)8-17(16(14)20)10-4-5-10/h3,6-7,10,19H,4-5,8H2,1-2H3/b15-14-", "smiles": "COc1ccc(cc1OC)\\C(=C\\2/C(=O)CN(C3CC3)C2=O)\\O"}, {"compound_id": 3198262, "pref_name": "4-CHLOROBUTYRYL CHLORIDE", "inchikey": "CDIIZULDSLKBKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl2O/c5-3-1-2-4(6)7/h1-3H2", "smiles": "ClCCCC(Cl)=O"}, {"compound_id": 3194307, "pref_name": "SODIUM 2-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHO-1-ANTHRYL)AMINO]-4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]BENZOATE", "inchikey": "WGMYTAYCFFXTRW-UHFFFAOYSA-M", "inchi": "InChI=1/C23H18N2O13S3.Na/c24-20-17(40(32,33)34)10-16(18-19(20)22(27)13-4-2-1-3-12(13)21(18)26)25-15-9-11(5-6-14(15)23(28)29)39(30,31)8-7-38-41(35,36)37;/h1-6,9-10,25H,7-8,24H2,(H,28,29)(H,32,33,34)(H,35,36,37);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C1=CC=C(C=C1NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O"}, {"compound_id": 3221730, "pref_name": "F 1393", "inchikey": "VBQSOVUBXWFWRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O4/c1-18(2,25-15-7-5-14(19)6-8-15)17(23)24-11-10-21-16(22)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3,(H,21,22)", "smiles": "[Cl-].CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCNC(=O)c1cccnc1.[H+]"}, {"compound_id": 2319163, "pref_name": "LEVOGLUCOSE", "inchikey": "WQZGKKKJIJFFOK-ZZWDRFIYSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1", "smiles": "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3456164, "pref_name": "1-METHYL-3-(TRIFLUOROMETHYL)-N-(5-(TRIFLUOROMETHYL)PYRIDIN-2-YL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "IHFVQYXREFZGGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8F6N4O/c1-22-5-7(9(21-22)12(16,17)18)10(23)20-8-3-2-6(4-19-8)11(13,14)15/h2-5H,1H3,(H,19,20,23)", "smiles": "Cn1cc(C(=O)Nc2ccc(cn2)C(F)(F)F)c(n1)C(F)(F)F"}, {"compound_id": 3238389, "pref_name": "THREONINAMIDE", "inchikey": "PZUOEYPTQJILHP-GBXIJSLDSA-N", "inchi": "InChI=1S/C4H10N2O2/c1-2(7)3(5)4(6)8/h2-3,7H,5H2,1H3,(H2,6,8)/t2-,3+/m1/s1", "smiles": "C[C@@H](O)[C@H](N)C(=O)N"}, {"compound_id": 3199166, "pref_name": "1-(HEXADEC-1-EN-1-YL)PERFLUOROHEXANE", "inchikey": "QUYYHUUEEGLAJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h15-16H,2-14H2,1H3/b16-15+", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/CCCCCCCCCCCCCC[H]"}, {"compound_id": 3447242, "pref_name": "HATIVENE C", "inchikey": "NGGYLLJIBWFQCM-CMCLUWGQSA-N", "inchi": "InChI=1S/C29H44O11/c1-14(2)25(33)40-24-19(32)11-20-27(6,21-9-18-10-23(34-7)39-26(18)38-21)15(3)8-22(37-17(5)31)28(20,12-35-16(4)30)29(24)13-36-29/h14-15,18-24,26,32H,8-13H2,1-7H3/t15-,18+,19+,20-,21+,22+,23+,24+,26-,27+,28+,29-/m1/s1", "smiles": "CO[C@@H]1C[C@@H]2C[C@H](O[C@@H]2O1)[C@@]3(C)[C@H](C)C[C@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H]3C[C@H](O)[C@H](OC(=O)C(C)C)[C@]45CO5"}, {"compound_id": 3432413, "pref_name": "SID26664493 ", "inchikey": "BIDDLDNGQCUOJQ-KAMYIIQDSA-N", "inchi": "InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11-", "smiles": "OC(=O)\\C(=C/c1ccccc1)\\c2ccccc2"}, {"compound_id": 3204711, "pref_name": "3,4-XYLYLOXYACETIC ACID", "inchikey": "GIEQJKZWTIFEJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-7-3-4-9(5-8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)", "smiles": "Cc1c(C)cc(OCC(=O)O)cc1"}, {"compound_id": 3255571, "pref_name": "ACETAMIDE, N-[2-[(2-CYANO-4,6-DINITROPHENYL)AZO]-5-(CYCLOHEXYLAMINO)-4-METHOXYPHENYL]-", "inchikey": "LVVFYTOJHMICTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N7O6/c1-13(30)24-17-10-19(25-15-6-4-3-5-7-15)21(35-2)11-18(17)26-27-22-14(12-23)8-16(28(31)32)9-20(22)29(33)34/h8-11,15,25H,3-7H2,1-2H3,(H,24,30)/b27-26+", "smiles": "COc1c(NC2CCCCC2)cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3445889, "pref_name": "2,10-DIACETYL-6-[(4-CHLORO-PHENYL)-HYDRAZONO]-3,9-BIS-(4-HYDROXY-3-METHOXY-PHENYL)-5,7-DIOXO-UNDECANEDIOIC ACID DIETHYL ESTER", "inchikey": "AXEZVMSTOOLNED-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H43ClN2O12/c1-7-53-38(49)35(21(3)43)27(23-9-15-29(45)33(17-23)51-5)19-31(47)37(42-41-26-13-11-25(40)12-14-26)32(48)20-28(36(22(4)44)39(50)54-8-2)24-10-16-30(46)34(18-24)52-6/h9-18,27-28,35-36,41,45-46H,7-8,19-20H2,1-6H3", "smiles": "CCOC(=O)C(C(CC(=O)C(=NNc1ccc(Cl)cc1)C(=O)CC(C(C(=O)C)C(=O)OCC)c2ccc(O)c(OC)c2)c3ccc(O)c(OC)c3)C(=O)C"}, {"compound_id": 3257311, "pref_name": "2,4-D 2-BUTOXYMETHYLETHYL ESTER", "inchikey": "KZWPFFFDRDASOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20Cl2O4/c1-2-3-7-19-8-4-9-20-15(18)11-21-14-6-5-12(16)10-13(14)17/h5-6,10H,2-4,7-9,11H2,1H3", "smiles": "CCCCOCCCOC(=O)COc1ccc(Cl)cc1Cl;CCCCOCCCOC(=O)COC1=C(Cl)C=C(Cl)C=C1"}, {"compound_id": 3204170, "pref_name": "(2S)-2-AMINO-3-[[(2R)-2-BUTANOYLOXY-3-PROPANOYLOXYPROPOXY]-HYDROXYPHOSPHORYL]OXYPROPANOIC ACID", "inchikey": "UNJJBGNPUUVVFQ-ZJUUUORDSA-N", "inchi": "InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1", "smiles": "CCCC(=O)O[C@H](COC(=O)CC)CO[P@@](=O)(O)OC[C@H](N)C(=O)O"}, {"compound_id": 3257993, "pref_name": "1-NAPHTHALENESULFONIC ACID, 5-[(4-HYDROXYPHENYL)AMINO]-8-(PHENYLAMINO)-", "inchikey": "HDHZOKVESWSUET-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O4S/c25-17-11-9-16(10-12-17)23-19-13-14-20(24-15-5-2-1-3-6-15)22-18(19)7-4-8-21(22)29(26,27)28/h1-14,23-25H,(H,26,27,28)", "smiles": "c1ccc(cc1)Nc2ccc(c3c2c(ccc3)S(=O)(=O)O)Nc4ccc(cc4)O"}, {"compound_id": 3250315, "pref_name": "1,2,3,4,6,7,8,8A-OCTAHYDRO-A,A,8,8A-TETRAMETHYLNAPHTHALENE-2-METHANOL", "inchikey": "MQWIFDHBNGIVPO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3", "smiles": "OC(C)(C)C1CCC2=CCCC(C)C2(C)C1"}, {"compound_id": 3229202, "pref_name": "4-NITROBENZAMIDE", "inchikey": "ZESWUEBPRPGMTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)", "smiles": "NC(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3213721, "pref_name": "2-PROPENOIC ACID, 3-PHENYL-, PENTYL ESTER", "inchikey": "QDRJCWZGTMRXCL-ZHACJKMWSA-N", "inchi": "InChI=1S/C14H18O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3/b11-10+", "smiles": "CCCCCOC(=O)C=Cc1ccccc1"}, {"compound_id": 3238214, "pref_name": "PHOSPHINE, TRIOCTYL-", "inchikey": "RMZAYIKUYWXQPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51P/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3", "smiles": "CCCCCCCCP(CCCCCCCC)CCCCCCCC"}, {"compound_id": 2320677, "pref_name": "OMS405", "inchikey": "QINWTFKFPMRNJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClNO4PS/c1-4-18(19,16-8(2)3)17-11-6-5-9(13(14)15)7-10(11)12/h5-8H,4H2,1-3H3", "smiles": "CCP(=S)(Oc1ccc([N+](=O)[O-])cc1Cl)OC(C)C"}, {"compound_id": 3457460, "pref_name": "1-(4-METHYLPHENYL)-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "HVVIMRVKSHEWMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N7OS2/c1-14-4-6-16(7-5-14)27-22(32)28-17-8-9-19-18(11-17)21(26-13-25-19)33-23-30-29-20(31-23)15-3-2-10-24-12-15/h2-13H,1H3,(H2,27,28,32)", "smiles": "Cc1ccc(NC(=S)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2)cc1"}, {"compound_id": 3428623, "pref_name": "(E)-2,4-DICHLORO-2',4'-DIHYDROXYCHALCONE ", "inchikey": "TUDCVKCMXKGYHZ-QHHAFSJGSA-N", "inchi": "InChI=1S/C15H10Cl2O3/c16-10-3-1-9(13(17)7-10)2-6-14(19)12-5-4-11(18)8-15(12)20/h1-8,18,20H/b6-2+", "smiles": "Oc1ccc(C(=O)\\C=C\\c2ccc(Cl)cc2Cl)c(O)c1"}, {"compound_id": 3231806, "pref_name": "DESASPIDIN BB", "inchikey": "GAHOBHHMYUYJDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18)28)10-13-21(29)19(15(26)9-7-2)23(31)24(3,4)22(13)30/h11,27-30H,6-10H2,1-5H3", "smiles": "CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(=O)C(=C2O)C(=O)CCC)c(OC)cc1O"}, {"compound_id": 3450677, "pref_name": "1-(3-CHLOROPHENOXY)BUTAN-2-YL BENZOATE", "inchikey": "IHDDSNYAHZFQDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClO3/c1-2-15(12-20-16-10-6-9-14(18)11-16)21-17(19)13-7-4-3-5-8-13/h3-11,15H,2,12H2,1H3", "smiles": "CCC(COc1cccc(Cl)c1)OC(=O)c2ccccc2"}, {"compound_id": 3451543, "pref_name": "N'-((3-(4-FLUOROPHENYL)-6-IODO-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYLENE)ISONICOTINOHYDRAZIDE", "inchikey": "NLHIQPOPGFOJFT-BRJLIKDPSA-N", "inchi": "InChI=1S/C21H13FIN5O2/c22-14-1-4-16(5-2-14)28-19(12-25-27-20(29)13-7-9-24-10-8-13)26-18-6-3-15(23)11-17(18)21(28)30/h1-12H,(H,27,29)/b25-12+", "smiles": "Fc1ccc(cc1)N2C(=Nc3ccc(I)cc3C2=O)\\C=N\\NC(=O)c4ccncc4"}, {"compound_id": 3239808, "pref_name": "1-(3-CHLOROPROPYL)-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-ONE", "inchikey": "GUMPYDGUYXOYML-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2O/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,6-7H2,(H,12,14)", "smiles": "ClCCCn1c(=O)[nH]c2c1cccc2"}, {"compound_id": 3242156, "pref_name": "CHRYSOPHANIC ACID-9-ANTHRONE", "inchikey": "ZZBWSNKBZKPGAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3", "smiles": "Cc1cc2c(c(O)c1)C(=O)c1c(O)cccc1C2"}, {"compound_id": 3218467, "pref_name": "EPROLIN", "inchikey": "GVJHHUAWPYXKBD-IEOSBIPESA-N", "inchi": "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1", "smiles": "Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2"}, {"compound_id": 3259482, "pref_name": "2,3-DICHLOROPROPIONONITRILE", "inchikey": "RJJDLPQZNANQDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3Cl2N/c4-1-3(5)2-6/h3H,1H2", "smiles": "N#CC(Cl)CCl"}, {"compound_id": 3433856, "pref_name": "1-(2-(4-METHOXYPHENYL)ACETYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "CSDDMKRIYWSHRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3/c1-13(2)20-16-6-4-5-7-17(16)21(19(20)23)18(22)12-14-8-10-15(24-3)11-9-14/h4-11H,1,12H2,2-3H3", "smiles": "COc1ccc(CC(=O)N2C(=O)N(C(=C)C)c3ccccc23)cc1"}, {"compound_id": 3430723, "pref_name": "7-(4-((4-CHLOROPHENYL)(PHENYL)METHYL)PIPERAZIN-1-YL)-1-CYCLOPROPYL-1,4-DIHYDRO-6-NITRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "QSSSDSOSSAGUGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H27ClN4O5/c31-21-8-6-20(7-9-21)28(19-4-2-1-3-5-19)33-14-12-32(13-15-33)26-17-25-23(16-27(26)35(39)40)29(36)24(30(37)38)18-34(25)22-10-11-22/h1-9,16-18,22,28H,10-15H2,(H,37,38)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(c5ccccc5)c6ccc(Cl)cc6)c(cc3C1=O)[N+](=O)[O-]"}, {"compound_id": 3260651, "pref_name": "IMIDAZOLE, 2-ISOPROPYL-4-NITRO-", "inchikey": "SQZCZXRYOJJCDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O2/c1-4(2)6-7-3-5(8-6)9(10)11/h3-4H,1-2H3,(H,7,8)", "smiles": "CC(C)c1ncc([nH]1)[N+](=O)[O-]"}, {"compound_id": 3220319, "pref_name": "2-METHYL-6-METHYLENE-2-OCTYL ACETATE", "inchikey": "IRRIQZAIMANVTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h11H,2,5-9H2,1,3-4H3", "smiles": "CCC(=C)CCCC(C)COC(C)=O"}, {"compound_id": 3214712, "pref_name": "5-ETHYLPYRIMIDINE-2,4,6-TRIAMINE", "inchikey": "JMJXZCVZSCWVDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N5/c1-2-3-4(7)10-6(9)11-5(3)8/h2H2,1H3,(H6,7,8,9,10,11)", "smiles": "CCc1c(N)nc(N)nc1N"}, {"compound_id": 3451628, "pref_name": "5-ETHOXYCARBONYL-4-METHYL-2-[(4-CHLORO-BENZYLIDEN)-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "JAMSXJDNCQIWKF-LZYBPNLTSA-N", "inchi": "InChI=1S/C14H14ClN3O2Se/c1-3-20-13(19)12-9(2)17-14(21-12)18-16-8-10-4-6-11(15)7-5-10/h4-8H,3H2,1-2H3,(H,17,18)/b16-8+", "smiles": "CCOC(=O)C1=C(C)N=C(N\\N=C\\c2ccc(Cl)cc2)[Se]1"}, {"compound_id": 3250672, "pref_name": "3-METHOXY-2-PHENYL-1H-INDOL-4-OL", "inchikey": "KJNSQJSTGMKZQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c1-18-15-13-11(8-5-9-12(13)17)16-14(15)10-6-3-2-4-7-10/h2-9,16-17H,1H3", "smiles": "COc1c([nH]c2cccc(O)c12)c1ccccc1"}, {"compound_id": 3218635, "pref_name": "3-METHYLTHIOPROPANE-1,2-DIOL", "inchikey": "FXIHXPKPLPKPJH-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10O2S/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3", "smiles": "OCC(O)CSC"}, {"compound_id": 3439207, "pref_name": "3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-2-(4-NITROPHENYL)-THIAZOLIDIN-4-ONE", "inchikey": "LZUFTPPXLNVEKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H25N7O6S/c1-17-14-26(39)43-24-15-22(12-13-23(17)24)42-30-33-28(32-29(34-30)35(2)3)31-19-6-10-20(11-7-19)36-25(38)16-44-27(36)18-4-8-21(9-5-18)37(40)41/h4-15,27H,16H2,1-3H3,(H,31,32,33,34)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SCC3=O)c4ccc(cc4)[N+](=O)[O-])nc(Oc5ccc6C(=CC(=O)Oc6c5)C)n1"}, {"compound_id": 3435406, "pref_name": "N'-TERT-BUTYL-4-METHYL-N'-(3-NITROBENZOYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "QFYMZHXWXXMESG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5O4S/c1-9-12(25-18-16-9)13(21)17-19(15(2,3)4)14(22)10-6-5-7-11(8-10)20(23)24/h5-8H,1-4H3,(H,17,21)", "smiles": "Cc1nnsc1C(=O)NN(C(=O)c2cccc(c2)[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 3204719, "pref_name": "2,5-CYCLOHEXADIENE-1,4-DIONE, 2-(4-METHYLPHENYL)-", "inchikey": "RGVRHOACBLJGAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2/c1-9-2-4-10(5-3-9)12-8-11(14)6-7-13(12)15/h2-8H,1H3", "smiles": "Cc1ccc(cc1)C1=CC(=O)C=CC1=O"}, {"compound_id": 3236990, "pref_name": "3-(PERFLUORODECYL)-2-HYDROXYPROPYL DIHYDROGEN PHOSPHATE", "inchikey": "NQLRFTJXTHUSEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F21O5P/c14-4(15,1-3(35)2-39-40(36,37)38)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3,35H,1-2H2,(H2,36,37,38)", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)CO[P](O)(O)=O"}, {"compound_id": 3257474, "pref_name": "TRISODIUM HYDROGEN 4-[[5-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "LRSKGDUMNPFUKU-UHFFFAOYSA-K", "inchi": "InChI=1/C25H18ClN9O12S3.3Na.H2/c26-23-29-24(27-12-1-6-15(7-2-12)48(39,40)41)31-25(30-23)28-13-3-10-18(50(45,46)47)17(11-13)32-33-19-20(22(37)38)34-35(21(19)36)14-4-8-16(9-5-14)49(42,43)44;;;;/h1-11,19H,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,27,28,29,30,31);;;;1H/q;4*+1/p-4", "smiles": "[H+].[Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC=3N=C(Cl)N=C(N3)NC4=CC=C(C=C4)S(=O)(=O)[O-])C5=CC=C(C=C5)S(=O)(=O)[O-]"}, {"compound_id": 3198772, "pref_name": "U-74006F", "inchikey": "RBKASMJPSJDQKY-RBFSKHHSSA-N", "inchi": "InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1"}, {"compound_id": 3247933, "pref_name": "TETRAHYDRO-6-METHYL-2H-PYRAN-2-ONE", "inchikey": "RZTOWFMDBDPERY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3", "smiles": "CC1CCCC(=O)O1"}, {"compound_id": 3456017, "pref_name": "2-(N-(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YLCARBAMOYL)SULFAMOYL)-N,N-DIMETHYLNICOTINAMIDE", "inchikey": "MKUFYFBQFKDJOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N7O5S/c1-8-16-12(19-14(17-8)26-4)18-13(23)20-27(24,25)10-9(6-5-7-15-10)11(22)21(2)3/h5-7H,1-4H3,(H2,16,17,18,19,20,23)", "smiles": "COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1"}, {"compound_id": 3440026, "pref_name": "2,2'-({3-METHYL-5-[2-(4-DIMETHYLAMINOPHENYL)ETHENYL]-1H-PYRROLE-2,4-DIYL}DICARBONYL)DIHYDRAZINECARBOTHIOAMIDE", "inchikey": "BEKFQOGHAXDQBY-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H24N8O2S2/c1-10-14(16(28)23-25-18(20)30)13(22-15(10)17(29)24-26-19(21)31)9-6-11-4-7-12(8-5-11)27(2)3/h4-9,22H,1-3H3,(H,23,28)(H,24,29)(H3,20,25,30)(H3,21,26,31)/b9-6+", "smiles": "CN(C)c1ccc(\\C=C\\c2[nH]c(C(=O)NNC(=S)N)c(C)c2C(=O)NNC(=S)N)cc1"}, {"compound_id": 3237243, "pref_name": "DIMETHYL(NAPHTHYLMETHYL)[2-[(1-OXOHEXADECYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "PGSYLZCYZOGPFI-UHFFFAOYSA-M", "inchi": "InChI=1/C31H50NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-31(33)34-26-25-32(2,3)27-29-22-19-21-28-20-17-18-23-30(28)29;/h17-23H,4-16,24-27H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](C)(C)CC1=CC=CC=2C=CC=CC21)CCCCCCCCCCCCCCC"}, {"compound_id": 3233378, "pref_name": "5-THIO-D-GLUCOSE", "inchikey": "IJJLRUSZMLMXCN-SLPGGIOYSA-N", "inchi": "InChI=1/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h1,3-6,8-12H,2H2", "smiles": "O=CC(O)C(O)C(O)C(S)CO"}, {"compound_id": 3441158, "pref_name": "6-CHLORO-2-(FURAN-2-YL)CHROMAN-4-ONE", "inchikey": "DTAPFCZRVOKVJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO3/c14-8-3-4-11-9(6-8)10(15)7-13(17-11)12-2-1-5-16-12/h1-6,13H,7H2", "smiles": "Clc1ccc2OC(CC(=O)c2c1)c3occc3"}, {"compound_id": 3204888, "pref_name": "OXYDEMETON-METHYL", "inchikey": "PMCVMORKVPSKHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3", "smiles": "CCS(=O)CCSP(=O)(OC)OC"}, {"compound_id": 3207334, "pref_name": "C.I. PIGMENT VIOLET 39", "inchikey": "PLKLEWIMLZOGBI-UHFFFAOYSA-K", "inchi": "InChI=1S/5C25H30N3.Mo.H3O4P.4O/c5*1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;;1-5(2,3)4;;;;/h5*7-18H,1-6H3;;(H3,1,2,3,4);;;;/q5*+1;;;;;2*-1/p-3", "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[O-]P(=O)([O-])[O-].[O-][Mo](=O)(=O)[O-]"}, {"compound_id": 3206629, "pref_name": "METHANONE, DIPHENYL-, HYDRAZONE", "inchikey": "QYCSNMDOZNUZIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2", "smiles": "NN=C(c1ccccc1)c1ccccc1"}, {"compound_id": 3256452, "pref_name": "EINECS 250-163-9", "inchikey": "TWSPMPJAHLXLEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30Cl2F6N4O6S2/c1-3-38-24-16-20(30)18(28(32,33)34)14-22(24)40(10-6-12-48(42,43)44)26(38)8-5-9-27-39(4-2)25-17-21(31)19(29(35,36)37)15-23(25)41(27)11-7-13-49(45,46)47/h5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3,(H-,42,43,44,45,46,47)", "smiles": "CCn1c(=CC=Cc2[n+](CC)c3cc(Cl)c(cc3n2CCCS(=O)(=O)[O-])C(F)(F)F)n(CCCS(=O)(=O)O)c2cc(c(Cl)cc12)C(F)(F)F"}, {"compound_id": 3451000, "pref_name": "2-OXO-2H-CHROMEN-4-YL ACETATE", "inchikey": "SRARKTGXURXSHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O4/c1-7(12)14-10-6-11(13)15-9-5-3-2-4-8(9)10/h2-6H,1H3", "smiles": "CC(=O)OC1=CC(=O)Oc2ccccc12"}, {"compound_id": 3452533, "pref_name": "3'-(4-METHYL-PHENYL)-4'-PHENYL-4'H-SPIRO[THIOCHROMENE-3,5'-ISOXAZOL]-4(1H)-ONE", "inchikey": "HVHWFKMMTJPPHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19NO2S/c1-16-11-13-18(14-12-16)22-21(17-7-3-2-4-8-17)24(27-25-22)15-28-20-10-6-5-9-19(20)23(24)26/h2-14,21H,15H2,1H3", "smiles": "Cc1ccc(cc1)C2=NOC3(CSc4ccccc4C3=O)C2c5ccccc5"}, {"compound_id": 3221776, "pref_name": "BENZYL (S)-[2-[(2,5-DIOXO-1-PYRROLIDINYL)OXY]-2-OXO-1-(PHENYLMETHYL)ETHYL]-CARBAMATE", "inchikey": "MOJNKVWQJKPXCT-KRWDZBQOSA-N", "inchi": "InChI=1/C21H20N2O6/c24-18-11-12-19(25)23(18)29-20(26)17(13-15-7-3-1-4-8-15)22-21(27)28-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,27)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)ON2C(=O)CCC2=O)CC=3C=CC=CC3"}, {"compound_id": 3194091, "pref_name": "N-(3-AMINO-4-METHOXYPHENYL)ACETAMIDE", "inchikey": "SJWQCBCAGCEWCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c1-6(12)11-7-3-4-9(13-2)8(10)5-7/h3-5H,10H2,1-2H3,(H,11,12)", "smiles": "COc1c(N)cc(NC(=O)C)cc1"}, {"compound_id": 3229106, "pref_name": "4-AZIDOPHENACYL BROMIDE", "inchikey": "LZJPDRANSVSGOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrN3O/c9-5-8(13)6-1-3-7(4-2-6)11-12-10/h1-4H,5H2", "smiles": "BrCC(=O)c1ccc(cc1)N=[N+]=[N-]"}, {"compound_id": 3435571, "pref_name": "1-(2-(4-CHLOROPHENYL)-5-(5-(2-FLUOROPHENYL)FURAN-2-YL)-1,3,4-OXADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "YVJHFSHVKLRJQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClFN2O3/c1-12(25)24-20(13-6-8-14(21)9-7-13)27-19(23-24)18-11-10-17(26-18)15-4-2-3-5-16(15)22/h2-11,20H,1H3", "smiles": "CC(=O)N1N=C(OC1c2ccc(Cl)cc2)c3oc(cc3)c4ccccc4F"}, {"compound_id": 3242860, "pref_name": "SPIROBROMIN", "inchikey": "JXEICPOBKSQAIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32Br2N4O2/c19-3-1-17(25)21-5-9-23(10-6-21)13-15-24(16-14-23)11-7-22(8-12-24)18(26)2-4-20/h1-16H2/q+2", "smiles": "[Cl-].[Cl-].BrCCC(=O)N1CC[N+]2(CC1)CC[N+]3(CCN(CC3)C(=O)CCBr)CC2"}, {"compound_id": 3232781, "pref_name": "SALCOMINE", "inchikey": "NPAQSKHBTMUERN-UHFFFAOYSA-L", "inchi": "InChI=1S/C16H16N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,11-12,19-20H,9-10H2/b17-11+,18-12+", "smiles": "[Co++].[O-]c1ccccc1C=NCCN=Cc1c([O-])cccc1"}, {"compound_id": 3236184, "pref_name": "2,5-DIHYDRO-5-OXO-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "FERCTUUKKXAWIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O3/c7-3-1-2(4(8)9)5-6-3/h1H,(H,8,9)(H2,5,6,7)", "smiles": "OC(=O)c1cc(=O)[nH][nH]1"}, {"compound_id": 3433565, "pref_name": "3-(2,5-DIMETHYLPHENYLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "XZAMOBRNNJESEU-RWEWTDSWSA-N", "inchi": "InChI=1S/C24H36N4OS/c1-19-13-14-20(2)21(18-19)26-23-27-28-24(30-23)15-10-8-6-4-3-5-7-9-12-22(29)25-17-11-16-24/h13-14,18H,3-12,15-17H2,1-2H3,(H,25,29)/b26-23-", "smiles": "Cc1ccc(C)c(c1)\\N=C\\2/SC3(CCCCCCCCCCC(=O)NCCC3)N=N2"}, {"compound_id": 3250839, "pref_name": "IOTRISIDE", "inchikey": "ZFOVUHQJAMLXDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20I3N3O7/c1-22(3-7(26)5-24)16(29)10-12(18)8(14(20)27)11(17)9(13(10)19)15(28)21-2-6(25)4-23/h6-7,23-26H,2-5H2,1H3,(H2,20,27)(H,21,28)", "smiles": "CN(CC(O)CO)C(=O)c1c(I)c(C(N)=O)c(I)c(C(=O)NCC(O)CO)c1I"}, {"compound_id": 3240855, "pref_name": "2-METHYL-2-PHENYLSUCCINIMIDE", "inchikey": "UDESUGJZUFALAM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NO2/c1-11(7-9(13)12-10(11)14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13,14)", "smiles": "O=C1NC(=O)C(C=2C=CC=CC2)(C)C1"}, {"compound_id": 3454571, "pref_name": "1-METHYL-3-OCTYLOXYMETHYLIMIDAZOLIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "GGVAVQWFOQNHCI-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H25N2O.C8H6Cl2O3/c1-3-4-5-6-7-8-11-16-13-15-10-9-14(2)12-15;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h9-10,12H,3-8,11,13H2,1-2H3;1-3H,4H2,(H,11,12)/q+1;/p-1", "smiles": "CCCCCCCCOCn1cc[n+](C)c1.[O-]C(=O)COc2ccc(Cl)cc2Cl"}, {"compound_id": 3451467, "pref_name": "1-(5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)CYCLOHEXANOL", "inchikey": "VHOVATILORQGHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O/c18-13(6-2-1-3-7-13)12-15-11(16-17-12)10-4-8-14-9-5-10/h4-5,8-9,18H,1-3,6-7H2,(H,15,16,17)", "smiles": "OC1(CCCCC1)c2nnc([nH]2)c3ccncc3"}, {"compound_id": 3249366, "pref_name": "(3\u0392,5\u0392)-3-[(6-DEOXY-\u0392-D-GULOPYRANOSYL)OXY]-5,14,19-TRIHYDROXYCARD-20(22)-ENOLIDE", "inchikey": "UQEKVLJMBGSQGS-UHFFFAOYSA-N", "smiles": "CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O)O"}, {"compound_id": 3249576, "pref_name": "BENZOIC ACID, 2-AMINO-3-CHLORO-, METHYL ESTER", "inchikey": "MSXSZFYRADEEJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,10H2,1H3", "smiles": "COC(=O)c1cccc(Cl)c1N"}, {"compound_id": 3262102, "pref_name": "2-ACETYLBENZOIC ACID", "inchikey": "QDAWXRKTSATEOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)", "smiles": "CC(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3219442, "pref_name": "BIS(2-AMINOETHYL) HEXYL PHOSPHATE", "inchikey": "ARKHANLODLSDSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H25N2O4P/c1-2-3-4-5-8-14-17(13,15-9-6-11)16-10-7-12/h2-12H2,1H3", "smiles": "CCCCCCOP(=O)(OCCN)OCCN"}, {"compound_id": 3440170, "pref_name": "DI-TERT-BUTYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "NEQQBPZVPQRJGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28ClN3O4/c1-10-12(17(25)27-19(3,4)5)14(15-16(21)23-9-22-15)13(11(2)24-10)18(26)28-20(6,7)8/h9,14,24H,1-8H3,(H,22,23)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)OC(C)(C)C)c2[nH]cnc2Cl)C(=O)OC(C)(C)C"}, {"compound_id": 3443996, "pref_name": "N-(3-CHLOROPHENYL)-2-[6-(BENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "WIQBAAUWWVDRJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15ClN2O3S/c23-16-7-4-8-17(12-16)24-20(26)13-25-18-10-9-15(11-19(18)29-22(25)28)21(27)14-5-2-1-3-6-14/h1-12H,13H2,(H,24,26)", "smiles": "Clc1cccc(NC(=O)CN2C(=O)Sc3cc(ccc23)C(=O)c4ccccc4)c1"}, {"compound_id": 2125399, "pref_name": "TEDIZOLID PHOSPHATE", "inchikey": "QCGUSIANLFXSGE-GFCCVEGCSA-N", "inchi": "InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1", "smiles": "Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1"}, {"compound_id": 3203304, "pref_name": "DIBUTYL DECANEDIOATE", "inchikey": "PYGXAGIECVVIOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCOC(=O)CCCCCCCCC(=O)OCCCC"}, {"compound_id": 3228636, "pref_name": "PHENOL, 4-CYCLOHEXYL-", "inchikey": "OAHMVZYHIJQTQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10,13H,1-5H2", "smiles": "Oc1ccc(cc1)C1CCCCC1"}, {"compound_id": 3217482, "pref_name": "2,2',3,5'-TETRACHLOROBIPHENYL (PCB 44)", "inchikey": "ALDJIKXAHSDLLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-7-4-5-10(14)9(6-7)8-2-1-3-11(15)12(8)16/h1-6H", "smiles": "c1cc(c(c(c1)Cl)Cl)c2cc(ccc2Cl)Cl"}, {"compound_id": 3206945, "pref_name": "1-(2,3,8,8-TETRAMETHYL-1,2,3,4,6,7,8,8A-OCTAHYDRONAPHTHALEN-2-YL)ETHANONE", "inchikey": "YLWIXGWLTDBBHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h7,11,14H,6,8-10H2,1-5H3", "smiles": "CC1CC2=CCCC(C)(C)C2CC1(C)C(C)=O"}, {"compound_id": 3234062, "pref_name": "PENTAPORPHYRIN I", "inchikey": "LINHZVMHXABQLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3", "smiles": "COc1cc2c(CC3N(C)CCc4cc(OC)c(O)c2c34)cc1O"}, {"compound_id": 3231766, "pref_name": "N-ETHYL-N-[3-(TRIMETHOXYSILYL)PROPYL]PERFLUOROOCTANESULFONAMIDE", "inchikey": "BFSVEUJCJYGSKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20F17NO5SSi/c1-5-34(7-6-8-41(37-2,38-3)39-4)40(35,36)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h5-8H2,1-4H3", "smiles": "CCN(CCC[Si](OC)(OC)OC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3238028, "pref_name": "BENZENE, (3,3-DIETHOXY-1-PROPENYL)-", "inchikey": "VYKDEWVAUWARRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-11,13H,3-4H2,1-2H3", "smiles": "CCOC(OCC)C=Cc1ccccc1"}, {"compound_id": 3251006, "pref_name": "METHYL TOLUENE-4-SULFONATE", "inchikey": "VUQUOGPMUUJORT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3", "smiles": "COS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3225558, "pref_name": "ETHADIONE", "inchikey": "SIGSNYAYBSJATD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3", "smiles": "CCN1C(=O)OC(C)(C)C1=O"}, {"compound_id": 3253095, "pref_name": "ETANTEROL", "inchikey": "BMMHZTIQZODVHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O3/c1-12(6-13-2-4-17(22)5-3-13)20-10-18(23)15-7-14(11-21)8-16(19)9-15/h2-5,7-9,12,18,20-23H,6,10-11,19H2,1H3", "smiles": "CC(Cc1ccc(O)cc1)NCC(O)c2cc(N)cc(CO)c2"}, {"compound_id": 2128060, "pref_name": "RIMIDUCID", "inchikey": "GQLCLPLEEOUJQC-ZTQDTCGGSA-N", "inchi": "InChI=1S/C78H98N4O20/c1-13-57(53-43-67(93-7)73(97-11)68(44-53)94-8)75(85)81-37-17-15-25-59(81)77(87)101-61(31-27-49-29-33-63(89-3)65(39-49)91-5)51-21-19-23-55(41-51)99-47-71(83)79-35-36-80-72(84)48-100-56-24-20-22-52(42-56)62(32-28-50-30-34-64(90-4)66(40-50)92-6)102-78(88)60-26-16-18-38-82(60)76(86)58(14-2)54-45-69(95-9)74(98-12)70(46-54)96-10/h19-24,29-30,33-34,39-46,57-62H,13-18,25-28,31-32,35-38,47-48H2,1-12H3,(H,79,83)(H,80,84)/t57-,58-,59-,60-,61+,62+/m0/s1", "smiles": "CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCNC(=O)COc2cccc([C@@H](CCc3ccc(OC)c(OC)c3)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](CC)c3cc(OC)c(OC)c(OC)c3)c2)c1)c1cc(OC)c(OC)c(OC)c1"}, {"compound_id": 3262062, "pref_name": "ETHYL 2-AMINOCYCLOHEX-1-ENE-1-CARBOXYLATE", "inchikey": "JBZVWABPSHNPIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h2-6,10H2,1H3", "smiles": "CCOC(=O)C1=C(CCCC1)N"}, {"compound_id": 3224923, "pref_name": "1,3,4-THIADIAZOLE, 2,5-BIS(TERT-NONYLDITHIO)-", "inchikey": "RHKLIWUUEYGKQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38N2S5/c1-7-9-11-13-19(3,4)15-23-26-17-21-22-18(25-17)27-24-16-20(5,6)14-12-10-8-2/h7-16H2,1-6H3", "smiles": "CCCCCC(C)(C)CSSc1nnc(SSCC(C)(C)CCCCC)s1"}, {"compound_id": 3437815, "pref_name": "DIPHENETHYL 2,6-DIMETHYL-4-(2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "OGAWXVXVNKKIPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H36N4O4S/c1-24-30(33(40)42-21-19-26-13-7-4-8-14-26)32(29-23-36-35(44-3)39(29)38-28-17-11-6-12-18-28)31(25(2)37-24)34(41)43-22-20-27-15-9-5-10-16-27/h4-18,23,32,37-38H,19-22H2,1-3H3", "smiles": "CSc1ncc(C2C(=C(C)NC(=C2C(=O)OCCc3ccccc3)C)C(=O)OCCc4ccccc4)n1Nc5ccccc5"}, {"compound_id": 3223618, "pref_name": "2,2'-THIOBIS(4-NONYLPHENOL)", "inchikey": "SGZMYCSMZPSIKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H46O2S/c1-3-5-7-9-11-13-15-17-25-19-21-27(31)29(23-25)33-30-24-26(20-22-28(30)32)18-16-14-12-10-8-6-4-2/h19-24,31-32H,3-18H2,1-2H3", "smiles": "CCCCCCCCCc1cc(Sc2c(O)ccc(CCCCCCCCC)c2)c(O)cc1"}, {"compound_id": 3451189, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-5-(4-BROMOBENZYL)-2-BUTYL-3H-IMIDAZO[4,5-C]PYRIDIN-4(5H)-ONE", "inchikey": "BNWWGRNEVVQGLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28BrN7O/c1-2-3-8-28-33-27-17-18-38(19-21-11-15-24(32)16-12-21)31(40)29(27)39(28)20-22-9-13-23(14-10-22)25-6-4-5-7-26(25)30-34-36-37-35-30/h4-7,9-18H,2-3,8,19-20H2,1H3,(H,34,35,36,37)", "smiles": "CCCCc1nc2C=CN(Cc3ccc(Br)cc3)C(=O)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6"}, {"compound_id": 3239707, "pref_name": "PENTANE, 1,1,1,2,2,3,4,5,5,5-DECAFLUORO-, (3S,4S)-", "inchikey": "RIQRGMUSBYGDBL-LWMBPPNESA-N", "inchi": "InChI=1S/C5H2F10/c6-1(2(7)4(10,11)12)3(8,9)5(13,14)15/h1-2H/t1-,2-/m0/s1", "smiles": "F[C@@H]([C@H](F)C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3241363, "pref_name": "2,3-DIMETHYL DECANE", "inchikey": "ZCTGYLNFWOQVHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26/c1-5-6-7-8-9-10-12(4)11(2)3/h11-12H,5-10H2,1-4H3", "smiles": "CCCCCCCC(C)C(C)C"}, {"compound_id": 3213004, "pref_name": "PYROCHROITE (MN(OH)2)", "inchikey": "IPJKJLXEVHOKSE-UHFFFAOYSA-L", "inchi": "InChI=1S/Mn.2H2O/h;2*1H2/q+2;;/p-2", "smiles": "[OH-].[OH-].[Mn++]"}, {"compound_id": 3219408, "pref_name": "PHENOL, 3-BROMO-, ACETATE", "inchikey": "CDLTWXBTYNNYLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c1-6(10)11-8-4-2-3-7(9)5-8/h2-5H,1H3", "smiles": "CC(=O)Oc1cc(Br)ccc1"}, {"compound_id": 3438907, "pref_name": "2-(2,4-DIHYDROXY-PHENYL)-3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-5-(4-PYRIDIN-2-YL-PIPERAZIN-1-YLMETHYL)-THIAZOLIDIN-4-ONE", "inchikey": "OOJSOILQZFKZEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H39N9O6S/c1-24-20-35(52)55-32-22-28(12-14-29(24)32)54-40-44-38(43-39(45-40)46(2)3)42-25-7-9-26(10-8-25)49-36(53)33(56-37(49)30-13-11-27(50)21-31(30)51)23-47-16-18-48(19-17-47)34-6-4-5-15-41-34/h4-15,20-22,33,37,50-51H,16-19,23H2,1-3H3,(H,42,43,44,45)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SC(CN4CCN(CC4)c5ccccn5)C3=O)c6ccc(O)cc6O)nc(Oc7ccc8C(=CC(=O)Oc8c7)C)n1"}, {"compound_id": 3255386, "pref_name": "ALLYL PROPYL TRISULFIDE", "inchikey": "IXJMGVJLUBBAQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12S3/c1-3-5-7-9-8-6-4-2/h3H,1,4-6H2,2H3", "smiles": "CCCSSSCC=C"}, {"compound_id": 3241647, "pref_name": "9,10-ANTHRACENEDIONE, 1-(ETHYLAMINO)-4-(METHYLAMINO)-", "inchikey": "JOIIEYIBZDNPMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O2/c1-3-19-13-9-8-12(18-2)14-15(13)17(21)11-7-5-4-6-10(11)16(14)20/h4-9,18-19H,3H2,1-2H3", "smiles": "CCNc1ccc(NC)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3237660, "pref_name": "N,N'-BIS(1,3-DIMETHYLBUTYLIDENE)TRIMETHYLHEXANE-1,6-DIAMINE", "inchikey": "WVVOGNJVSKXHPN-UHFFFAOYSA-N", "inchi": "InChI=1/C21H42N2/c1-16(2)14-19(6)22-13-11-10-12-18(5)21(8,9)23-20(7)15-17(3)4/h16-18H,10-15H2,1-9H3", "smiles": "N(=C(C)CC(C)C)CCCCC(C)C(N=C(C)CC(C)C)(C)C"}, {"compound_id": 3437383, "pref_name": "2-(3-BENZYLIDENE-6-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "UTEVGXVUNZAGJQ-XNTDXEJSSA-N", "inchi": "InChI=1S/C19H17NO3/c1-13-7-8-17-16(9-13)19(23)15(11-20(17)12-18(21)22)10-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,22)/b15-10+", "smiles": "Cc1ccc2N(CC(=O)O)C\\C(=C/c3ccccc3)\\C(=O)c2c1"}, {"compound_id": 3436938, "pref_name": "N-(6-CHLOROBENZOTHIAZOL-2-YL)-2-(4-(DIMETHYLAMINOBENZYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "ZBGYBFSHAKHWBQ-VXLYETTFSA-N", "inchi": "InChI=1S/C17H16ClN5S2/c1-23(2)13-6-3-11(4-7-13)10-19-22-16(24)21-17-20-14-8-5-12(18)9-15(14)25-17/h3-10H,1-2H3,(H2,20,21,22,24)/b19-10+", "smiles": "CN(C)c1ccc(\\C=N\\NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1"}, {"compound_id": 3216434, "pref_name": "2-ETHYLHEXYLPARABEN", "inchikey": "VTIMKVIDORQQFA-UHFFFAOYNA-N", "inchi": "InChI=1S/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3/t12-/m1/s1", "smiles": "CCCCC(CC)COC(=O)c1ccc(O)cc1"}, {"compound_id": 3446676, "pref_name": "2-{2-[1-(3-CHLOROPHENYL)ETHYLIDENE]HYDRAZINO}-4-METHYLBENZO[D]THIAZOLE", "inchikey": "UAUGCDIXDJWGLS-YBFXNURJSA-N", "inchi": "InChI=1S/C16H14ClN3S/c1-10-5-3-8-14-15(10)18-16(21-14)20-19-11(2)12-6-4-7-13(17)9-12/h3-9H,1-2H3,(H,18,20)/b19-11+", "smiles": "C\\C(=N/Nc1nc2c(C)cccc2s1)\\c3cccc(Cl)c3"}, {"compound_id": 3250350, "pref_name": "CHRYSOPHANIC ACID", "inchikey": "LQGUBLBATBMXHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3", "smiles": "Cc1cc(O)c2C(=O)c3c(cccc3O)C(=O)c2c1"}, {"compound_id": 3200041, "pref_name": "DIHEPTYL SUCCINATE", "inchikey": "PBZAGXRVDLNBCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O4/c1-3-5-7-9-11-15-21-17(19)13-14-18(20)22-16-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCOC(=O)CCC(=O)OCCCCCCC"}, {"compound_id": 3204710, "pref_name": "BENZALDEHYDE, 2,4,6-TRINITRO-", "inchikey": "HWFUMAYINFTNSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3N3O7/c11-3-5-6(9(14)15)1-4(8(12)13)2-7(5)10(16)17/h1-3H", "smiles": "[O-][N+](=O)c1cc(c(C=O)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3198935, "pref_name": "(\u00b1)-2,6-DIMETHYLHEPT-6-EN-1-OL", "inchikey": "WFZFXUZFKAOTRR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O/c1-8(2)5-4-6-9(3)7-10/h5,9-10H,4,6-7H2,1-3H3", "smiles": "OCC(C)CCC=C(C)C"}, {"compound_id": 3441635, "pref_name": "2-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-5-M-TOLYL-1,3,4-OXADIAZOLE", "inchikey": "NJVRDSIIOQUESD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4OS/c1-7-4-3-5-9(6-7)11-14-15-12(17-11)10-8(2)13-16-18-10/h3-6H,1-2H3", "smiles": "Cc1cccc(c1)c2oc(nn2)c3snnc3C"}, {"compound_id": 3454039, "pref_name": "ETHYL 4-AMINO-2-(4-METHOXYPHENYLIMINO)-3-PHENYL-2,3-DIHYDROTHIAZOLE-5-CARBOXYLATE", "inchikey": "BOIUGPOIZVDSIH-VZCXRCSSSA-N", "inchi": "InChI=1S/C19H19N3O3S/c1-3-25-18(23)16-17(20)22(14-7-5-4-6-8-14)19(26-16)21-13-9-11-15(24-2)12-10-13/h4-12H,3,20H2,1-2H3/b21-19-", "smiles": "CCOC(=O)C1=C(N)N(\\C(=N\\c2ccc(OC)cc2)\\S1)c3ccccc3"}, {"compound_id": 2128344, "pref_name": "TALAPORFIN SODIUM", "inchikey": "KPALSRNVSRWOPA-YJFNSWLASA-J", "inchi": "InChI=1S/C38H41N5O9.4Na/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24;;;;/h7,12-14,18,22,30,39,43H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52);;;;/q;4*+1/p-4/b24-12-,25-13-,26-12-,27-14-,28-13-,29-14-,35-23-,36-23-;;;;/t18-,22-,30-;;;;/m0..../s1", "smiles": "C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C.[Na+].[Na+].[Na+].[Na+]"}, {"compound_id": 2124248, "pref_name": "IDELALISIB", "inchikey": "IFSDAJWBUCMOAH-HNNXBMFYSA-N", "inchi": 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"3'-CHLOROPROPIOPHENONE", "inchikey": "PQWGFUFROKIJBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3", "smiles": "CCC(=O)c1cccc(Cl)c1"}, {"compound_id": 3242878, "pref_name": "4-MERCAPTOBENZOIC ACID", "inchikey": "LMJXSOYPAOSIPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)", "smiles": "OC(=O)c1ccc(S)cc1"}, {"compound_id": 3256674, "pref_name": "O,P'-DDA", "inchikey": "DHPZADPFGZNIIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2O2/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13H,(H,17,18)", "smiles": "OC(=O)C(c1ccc(Cl)cc1)c1ccccc1Cl"}, {"compound_id": 3218886, "pref_name": "2-(3,6-DIMETHYL-3-CYCLOHEXEN-1-YL)-1,3-DIOXOLANE", "inchikey": "HEEXZQAYTWROCH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-8-3-4-9(2)10(7-8)11-12-5-6-13-11/h3,9-11H,4-7H2,1-2H3", "smiles": "O1CCOC1C2CC(=CCC2C)C"}, {"compound_id": 3455233, "pref_name": "N-(1-((6-CHLORO-5-IODOPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "ARTXOKALKYDCFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClIN5O2/c10-8-7(11)3-6(4-13-8)5-15-2-1-12-9(15)14-16(17)18/h3-4H,1-2,5H2,(H,12,14)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1Cc2cnc(Cl)c(I)c2"}, {"compound_id": 3458224, "pref_name": "5-(4-BROMOPHENYL)-1-(2,4-DICHLOROPHENYL)-N,4-DIMETHYL-N-PHENYL-1H-PYRAZOLE-3-CARBOXAMIDE", "inchikey": "YISUQIDKCAULIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18BrCl2N3O/c1-15-22(24(31)29(2)19-6-4-3-5-7-19)28-30(21-13-12-18(26)14-20(21)27)23(15)16-8-10-17(25)11-9-16/h3-14H,1-2H3", "smiles": "CN(C(=O)c1nn(c2ccc(Cl)cc2Cl)c(c1C)c3ccc(Br)cc3)c4ccccc4"}, {"compound_id": 3221573, "pref_name": "3-HYDROXY-4-[[2-METHOXY-5-[[2-(1-OXOPROPOXY)ETHYL]SULPHONYL]PHENYL]AZO]-N-(2-METHOXYPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "UKPVMFRQHJLLPY-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C12H5Cl3O2/c13-6-1-3-8-10(5-6)16-9-4-2-7(14)11(15)12(9)17-8/h1-5H", "smiles": "ClC1=CC=C2OC3=C(OC2=C1)C=CC(Cl)=C3Cl"}, {"compound_id": 3229877, "pref_name": "6-HYDROXYHEXYL ACRYLATE", "inchikey": "OCIFJWVZZUDMRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-2-9(11)12-8-6-4-3-5-7-10/h2,10H,1,3-8H2", "smiles": "OCCCCCCOC(=O)C=C"}, {"compound_id": 3262150, "pref_name": "ADENOSINE 2'-PHOSPHATE HEMIHYDRATE", "inchikey": "QDFHPFSBQFLLSW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)", "smiles": "O=P(O)(O)OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CO"}, {"compound_id": 3233224, "pref_name": "1-BUTANESULFONAMIDE, 1,1,2,2,3,3,4,4,4-NONAFLUORO-N-(4-HYDROXYBUTYL)-N-METHYL-", "inchikey": "ZDKQQLGFDAYLPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12F9NO3S/c1-19(4-2-3-5-20)23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h20H,2-5H2,1H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCO"}, {"compound_id": 3222217, "pref_name": "1,1'-METHYLENEBIS(4-METHYLPIPERIDINE)", "inchikey": "SZEMDRHYEPQKPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26N2/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15/h12-13H,3-11H2,1-2H3", "smiles": "CC1CCN(CN2CCC(C)CC2)CC1"}, {"compound_id": 3444215, "pref_name": "4-(3-{4-[2-(5-ETHYLPYRIDIN-2-YL)ETHOXY]PHENYL}-4,5-DIHYDROISOXAZOL-5-YLMETHYL)-2-METHOXY PHENOL", "inchikey": "PUAKBNMJHNOZSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N2O4/c1-3-18-4-8-21(27-17-18)12-13-31-22-9-6-20(7-10-22)24-16-23(32-28-24)14-19-5-11-25(29)26(15-19)30-2/h4-11,15,17,23,29H,3,12-14,16H2,1-2H3", "smiles": "CCc1ccc(CCOc2ccc(cc2)C3=NOC(Cc4ccc(O)c(OC)c4)C3)nc1"}, {"compound_id": 3222487, "pref_name": "1-(2,2,4-TRIMETHYL-3-CYCLOHEXEN-1-YL)ETHAN-1-ONE", "inchikey": "APIYGDOSJKQKKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-8-5-6-10(9(2)12)11(3,4)7-8/h7,10H,5-6H2,1-4H3", "smiles": "O=C(C)C1CCC(=CC1(C)C)C"}, {"compound_id": 3445638, "pref_name": "4-AMINO-8-HYDROXY-5-PHENYL-1,5-DIHYDRO-2H-CHROMENO[2,3-D]PYRIMIDINE-2-THIONE", "inchikey": "BCMZMAGHDWVHRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O2S/c18-15-14-13(9-4-2-1-3-5-9)11-7-6-10(21)8-12(11)22-16(14)20-17(23)19-15/h1-8,13,21H,(H3,18,19,20,23)", "smiles": "NC1=NC(=S)NC2=C1C(c3ccccc3)c4ccc(O)cc4O2"}, {"compound_id": 3237004, "pref_name": "ISOOCTYL DECANOATE", "inchikey": "JCVISYMLIJSRBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-4-5-6-7-8-9-12-15-18(19)20-16-13-10-11-14-17(2)3/h17H,4-16H2,1-3H3", "smiles": "CCCCCCCCCC(=O)OCCCCCC(C)C"}, {"compound_id": 3224496, "pref_name": "1-PROPANAMINIUM, 3-[[2-CYANO-3-[4-(DIETHYLAMINO)PHENYL]-1-OXO-2-PROPEN-1-YL]OXY]-N-[2-[[2-CYANO-3-[4-(DIETHYLAMINO)PHENYL]-1-OXO-2-PROPEN-1-YL]OXY]ETHYL]-N,N-DIMETHYL-, CHLORIDE (1:1)", "inchikey": "LOIBKNKBFZKAQY-AMLXCYGQSA-N", "inchi": 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"C[C@H]1[C@@H]2CC[C@@]3([C@@H]([C@H]2OC1=O)[C@](C=CC3=O)(C)O)C"}, {"compound_id": 3223379, "pref_name": "TRISODIUM 4-HYDROXY-7-[[[[5-HYDROXY-7-SULPHONATO-6-[(O-TOLYL)AZO]-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-[(2-METHYL-4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "ODVNNUKJIZCZPJ-UHFFFAOYSA-K", "inchi": "InChI=1/C35H28N6O12S3.3Na/c1-18-5-3-4-6-27(18)38-40-31-29(55(48,49)50)16-20-14-22(7-10-25(20)33(31)42)36-35(44)37-23-8-11-26-21(15-23)17-30(56(51,52)53)32(34(26)43)41-39-28-12-9-24(13-19(28)2)54(45,46)47;;;/h3-17,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3C)C2O)S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=C(C=C6C)S(=O)(=O)[O-])C5O)S(=O)(=O)[O-]"}, {"compound_id": 3214254, "pref_name": "DECYL HEXYL PHTHALATE", "inchikey": "OMQBXAQAHHFSST-UHFFFAOYSA-N", "inchi": 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"smiles": "Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc2cc(ccc2Cl)[N+](=O)[O-]"}, {"compound_id": 3453904, "pref_name": "1-(BIPHENYL-4-YLMETHYL)-2-PHENYL-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "CXYLQOGESGVEFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2/c1-3-7-19(8-4-1)20-13-11-18(12-14-20)17-24-16-15-23-22(24)21-9-5-2-6-10-21/h1-14H,15-17H2", "smiles": "C(N1CCN=C1c2ccccc2)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3427112, "pref_name": "DIFLUBENZURON", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3231873, "pref_name": "2,2'-[(3-AMINOPROPYL)IMINO]DIETHANOL", "inchikey": "FKJVYOFPTRGCSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2O2/c8-2-1-3-9(4-6-10)5-7-11/h10-11H,1-8H2", "smiles": "NCCCN(CCO)CCO"}, {"compound_id": 2318592, "pref_name": "GW813893", "inchikey": "ACEFOQMQINFMRW-DYCFVMESSA-N", "inchi": "InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1", "smiles": "C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O"}, {"compound_id": 3206259, "pref_name": "4,6-DIMETHYL-2-BENZOPYRONE", "inchikey": "VSSFMDMVOWSDBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O2/c1-7-3-4-10-9(5-7)8(2)6-11(12)13-10/h3-6H,1-2H3", "smiles": "Cc1cc2c(oc(=O)cc2C)cc1"}, {"compound_id": 3428378, "pref_name": "5-(4-(2-(1-PHENYLETHYLIDENEAMINOOXY)ETHOXY)BENZYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "RGTIOWVYHQFURD-HYARGMPZSA-N", "inchi": "InChI=1S/C20H20N2O4S/c1-14(16-5-3-2-4-6-16)22-26-12-11-25-17-9-7-15(8-10-17)13-18-19(23)21-20(24)27-18/h2-10,18H,11-13H2,1H3,(H,21,23,24)/b22-14+", "smiles": "C\\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\\c3ccccc3"}, {"compound_id": 3243127, "pref_name": "BENZENECARBOPEROXOIC ACID, 1,1-DIMETHYLPROPYL ESTER", "inchikey": "RFSCGDQQLKVJEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-4-12(2,3)15-14-11(13)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3", "smiles": "CCC(C)(C)OOC(=O)c1ccccc1"}, {"compound_id": 3213342, "pref_name": "ALLYL PHENYLETHYL ETHER", "inchikey": "QNBZQCMSRGAZCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-2-9-12-10-8-11-6-4-3-5-7-11/h2-7H,1,8-10H2", "smiles": "C=CCOCCc1ccccc1"}, {"compound_id": 3248691, "pref_name": "3-(5-METHYL-2-FURYL)PROP-2-ENAL", "inchikey": "XYYLGSWUPMPWLD-NSCUHMNNSA-N", "inchi": "InChI=1S/C8H8O2/c1-7-4-5-8(10-7)3-2-6-9/h2-6H,1H3/b3-2+", "smiles": "O=CC=Cc1ccc(C)o1"}, {"compound_id": 3217247, "pref_name": "5-METHYLINDAN-4-OL", "inchikey": "UGAKSUDKRHFNQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-7-5-6-8-3-2-4-9(8)10(7)11/h5-6,11H,2-4H2,1H3", "smiles": "Cc1ccc2CCCc2c1O"}, {"compound_id": 3248293, "pref_name": "2-BROMO-1-(2-FURYL)-2-NITROETHYLENE", "inchikey": "MWBCFEHXWNHTDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrNO3/c7-6(8(9)10)4-5-2-1-3-11-5/h1-4H", "smiles": "[O-][N+](=O)C(Br)=Cc1ccco1"}, {"compound_id": 3212853, "pref_name": "(4,5-DIHYDRO-3,4-DIMETHYL-5-OXO-1H-PYRAZOL-1-YL)BENZENESULPHONIC ACID", "inchikey": "BZLJBHZGIIPRGB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O4S/c1-7-8(2)12-13(11(7)14)9-5-3-4-6-10(9)18(15,16)17/h3-7H,1-2H3,(H,15,16,17)", "smiles": "O=C1N(N=C(C)C1C)C=2C=CC=CC2S(=O)(=O)O"}, {"compound_id": 3225346, "pref_name": "3-MERCAPTO-3-METHYLBUTAN-1-OL", "inchikey": "GBCGIJAYTBMFHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3", "smiles": "CC(C)(CCO)S;CC(C)(S)CCO"}, {"compound_id": 3451229, "pref_name": "2-PHENYL-3-[2-(PIPERAZINYL)ETHYLAMINO]QUINAZOLIN-4(3H)-ONE", "inchikey": "BRHJOZIKUAKRGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5O/c26-20-17-8-4-5-9-18(17)23-19(16-6-2-1-3-7-16)25(20)22-12-15-24-13-10-21-11-14-24/h1-9,21-22H,10-15H2", "smiles": "O=C1N(NCCN2CCNCC2)C(=Nc3ccccc13)c4ccccc4"}, {"compound_id": 3437593, "pref_name": "(2R,3R,4S,5R)-2-(6-(7-(BENZYLOXY)-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "WOEJISQQQWVQMD-FOYDDCNASA-N", "inchi": "InChI=1S/C27H29N5O5/c33-12-21-23(34)24(35)27(37-21)32-15-30-22-25(28-14-29-26(22)32)31-20-8-4-7-17-9-10-18(11-19(17)20)36-13-16-5-2-1-3-6-16/h1-3,5-6,9-11,14-15,20-21,23-24,27,33-35H,4,7-8,12-13H2,(H,28,29,31)/t20?,21-,23-,24-,27-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCc5ccc(OCc6ccccc6)cc45)ncnc23"}, {"compound_id": 3444653, "pref_name": "3-(5-(2-CHLOROPHENYL)-4H-1,2,4-TRIAZOL-3-YL)PYRIDINE", "inchikey": "KKYGYDQPCWEZAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN4/c14-11-6-2-1-5-10(11)13-16-12(17-18-13)9-4-3-7-15-8-9/h1-8H,(H,16,17,18)", "smiles": "Clc1ccccc1c2nnc([nH]2)c3cccnc3"}, {"compound_id": 3239876, "pref_name": "DIMETHYL-1,4-DIOXANE", "inchikey": "HGRVTNYKVLTPAB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-6(2)5-7-3-4-8-6/h3-5H2,1-2H3", "smiles": "O1CCOC(C)(C)C1"}, {"compound_id": 3123086, "pref_name": "DDP-225", "inchikey": "SAURKKOJWIFYSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17FN4S.ClH.H2O/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22;;/h2-5,10,19H,6-9H2,1H3;1H;1H2", "smiles": "Cc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1.Cl.O"}, {"compound_id": 3199428, "pref_name": "2,3,4,6-TETRABROMOETHYL\u00c2\u00adBENZENE", "inchikey": "GEWJRGLOPIHKRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br4/c1-2-4-5(9)3-6(10)8(12)7(4)11/h3H,2H2,1H3", "smiles": "CCc1c(Br)cc(Br)c(Br)c1Br"}, {"compound_id": 3197149, "pref_name": "6,7-DIHYDRO-2,3-DIMETHYL-5H-CYCLOPENTAPYRAZINE", "inchikey": "AIKNQWWUQFXNAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2/c1-6-7(2)11-9-5-3-4-8(9)10-6/h3-5H2,1-2H3", "smiles": "Cc1nc2CCCc2nc1C"}, {"compound_id": 3259954, "pref_name": "2-{[(1H-INDEN-7-YL)OXY]METHYL}MORPHOLINE", "inchikey": "MADRVGBADLFHMO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2", "smiles": "C(OC1=C2CC=CC2=CC=C1)C1CNCCO1"}, {"compound_id": 3456625, "pref_name": "2-(2-(4-METHYL-2-OXO-3-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL)PROPAN-2-YL)BENZO[D]THIAZOLE 3-OXIDE", "inchikey": "FFWQRLUOTDMYIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O2S/c1-14-13-22(19(24)18(14)15-9-5-4-6-10-15)21(2,3)20-23(25)16-11-7-8-12-17(16)26-20/h4-12H,13H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2sc3ccccc3[n+]2[O-])c4ccccc4"}, {"compound_id": 3213979, "pref_name": "(3ALPHA,5BETA,7ALPHA,12BETA)-3-(3-CARBOXY-1-OXOPROPOXY)-7,12-DIHYDROXYCHOLAN-24-OIC ACID", "inchikey": "HCNXRYWFDFDKOR-LVLJDNOQSA-N", "inchi": "InChI=1S/C28H44O8/c1-15(4-7-23(31)32)18-5-6-19-26-20(14-22(30)28(18,19)3)27(2)11-10-17(12-16(27)13-21(26)29)36-25(35)9-8-24(33)34/h15-22,26,29-30H,4-14H2,1-3H3,(H,31,32)(H,33,34)/t15-,16?,17-,18-,19+,20+,21-,22-,26+,27+,28-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)OC(=O)CCC(O)=O"}, {"compound_id": 3437950, "pref_name": "3-(3,4-DIMETHOXYBENZYLIDENE)-2-(3,4-DIMETHOXYPHENYL)CHROMAN-4-ONE", "inchikey": "KSNIYMINNLRKGI-CPNJWEJPSA-N", "inchi": "InChI=1S/C26H24O6/c1-28-21-11-9-16(14-23(21)30-3)13-19-25(27)18-7-5-6-8-20(18)32-26(19)17-10-12-22(29-2)24(15-17)31-4/h5-15,26H,1-4H3/b19-13+", "smiles": "COc1ccc(\\C=C/2\\C(Oc3ccccc3C2=O)c4ccc(OC)c(OC)c4)cc1OC"}, {"compound_id": 3451798, "pref_name": "3,3'-(4,4'-DIPHENYL)BISSYDNONYL METHANE", "inchikey": "QYJGTRJOHAQJJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N4O4/c22-16-10-20(18-24-16)14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)21-11-17(23)25-19-21/h1-8,10-11H,9H2", "smiles": "[O-]c1on[n+](c1)c2ccc(Cc3ccc(cc3)[n+]4cc([O-])on4)cc2"}, {"compound_id": 3445440, "pref_name": "(E)-4-(3-(4-BROMOPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)-2-OXOBUT-3-ENOIC ACID", "inchikey": "OWNDCLQUQXLRLL-DHZHZOJOSA-N", "inchi": "InChI=1S/C19H13BrN2O3/c20-15-9-6-13(7-10-15)18-14(8-11-17(23)19(24)25)12-22(21-18)16-4-2-1-3-5-16/h1-12H,(H,24,25)/b11-8+", "smiles": "OC(=O)C(=O)\\C=C\\c1cn(nc1c2ccc(Br)cc2)c3ccccc3"}, {"compound_id": 3437359, "pref_name": "5-PHENYL-3-[2-(4-PYRIDIN-2-YL-PIPERAZIN-1-YL)-ETHYL]-OXAZOLIDINE-2,4-DIONE", "inchikey": "DKNJASHFWAJOGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O3/c25-19-18(16-6-2-1-3-7-16)27-20(26)24(19)15-12-22-10-13-23(14-11-22)17-8-4-5-9-21-17/h1-9,18H,10-15H2", "smiles": "O=C1OC(C(=O)N1CCN2CCN(CC2)c3ccccn3)c4ccccc4"}, {"compound_id": 3432723, "pref_name": "(2E)-1-(5-BROMOTHIEN-2-YL)-3-(2-CHLORO-8-METHYLQUINOLIN-3-YL)PROP-2-EN-1-ONE ", "inchikey": "YBMZKYUZXBIAHJ-AATRIKPKSA-N", "inchi": "InChI=1S/C17H11BrClNOS/c1-10-3-2-4-11-9-12(17(19)20-16(10)11)5-6-13(21)14-7-8-15(18)22-14/h2-9H,1H3/b6-5+", "smiles": "Cc1cccc2cc(\\C=C\\C(=O)c3ccc(Br)s3)c(Cl)nc12"}, {"compound_id": 2128186, "pref_name": "SETROBUVIR", "inchikey": "DEKOYVOWOVJMPM-RLHIPHHXSA-N", "inchi": "InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,28,31H,4-5,10,12H2,1H3,(H,27,29)/t14-,15+,20+,22-/m0/s1", "smiles": "CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2"}, {"compound_id": 3448176, "pref_name": "4-CHLORO-N-(4-CHLOROBENZYL)-N-(2-CYANOETHYL)PENT-2-ENAMIDE", "inchikey": "ZPZKYXVIVVIIGH-FPYGCLRLSA-N", "inchi": "InChI=1S/C15H16Cl2N2O/c1-12(16)3-8-15(20)19(10-2-9-18)11-13-4-6-14(17)7-5-13/h3-8,12H,2,10-11H2,1H3/b8-3+", "smiles": "CC(Cl)\\C=C\\C(=O)N(CCC#N)Cc1ccc(Cl)cc1"}, {"compound_id": 3429325, "pref_name": "5-METHOXY-6-METHYL-4-(4-NITROPHENYL)-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE ", "inchikey": "JUGYSSSLMPOMSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O5/c1-7-10(12(17)21-2)11(15-13(18)14-7)8-3-5-9(6-4-8)16(19)20/h3-6,11H,1-2H3,(H2,14,15,18)", "smiles": "COC(=O)C1=C(C)NC(=O)NC1c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3428998, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(ACETYLOXY)-15-{[(2R,3S)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}-3-(4-FORMYLPHENYL)-2-HYDROXYPROPANOYL]OXY}-1,9,12-TRIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "YPPVYQKSVDBDTJ-BGKJQISDSA-N", "inchi": "InChI=1S/C44H53NO15/c1-22-27(57-38(53)33(50)31(45-39(54)60-40(3,4)5)25-16-14-24(20-46)15-17-25)19-44(55)36(58-37(52)26-12-10-9-11-13-26)34-42(8,35(51)32(49)30(22)41(44,6)7)28(48)18-29-43(34,21-56-29)59-23(2)47/h9-17,20,27-29,31-34,36,48-50,55H,18-19,21H2,1-8H3,(H,45,54)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(C=O)cc6)C(=C([C@@H](O)C3=O)C5(C)C)C"}, {"compound_id": 2324402, "pref_name": "RUCAPARIB PHOSPHATE", "inchikey": "FCCGJTKEKXUBFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18FN3O.H3O4P/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-5(2,3)4/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);(H3,1,2,3,4)", "smiles": "CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1.O=P(O)(O)O"}, {"compound_id": 3217524, "pref_name": "LYCOPSAMINE-N-OXIDE", "inchikey": "DNAWGBOKUFFVMB-FVZLBROTSA-N", "inchi": "InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1", "smiles": "C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O"}, {"compound_id": 3247684, "pref_name": "9,11\u00df-DICHLORO-6\u00df-FLUORO-17,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "BCHYZLWTKAJUGC-HGZSCFKZSA-N", "inchi": "InChI=1/C26H31Cl2FO6/c1-13-8-17-18-10-20(29)19-9-16(32)6-7-23(19,4)25(18,28)21(27)11-24(17,5)26(13,35-15(3)31)22(33)12-34-14(2)30/h6-7,9,13,17-18,20-21H,8,10-12H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(OC(=O)C)(C(=O)COC(=O)C)C4(C)CC(Cl)C32Cl)C"}, {"compound_id": 3455511, "pref_name": "BIS(4-(TRIFLUOROMETHYL)PYRIDIN-3-YL)METHYL DIMETHYLCARBAMATE", "inchikey": "QEYOBPFBOZDPEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F6N3O2/c1-25(2)14(26)27-13(9-7-23-5-3-11(9)15(17,18)19)10-8-24-6-4-12(10)16(20,21)22/h3-8,13H,1-2H3", "smiles": "CN(C)C(=O)OC(c1cnccc1C(F)(F)F)c2cnccc2C(F)(F)F"}, {"compound_id": 3236199, "pref_name": "6-TERT-BUTYL-2-CYCLOPENTYL-4-(METHOXYMETHYL)PHENOL", "inchikey": "QFKRWIHLPCNTDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-17(2,3)15-10-12(11-19-4)9-14(16(15)18)13-7-5-6-8-13/h9-10,13,18H,5-8,11H2,1-4H3", "smiles": "COCc1cc(C2CCCC2)c(O)c(c1)C(C)(C)C"}, {"compound_id": 3442832, "pref_name": "2-(4-CHLOROPHENYL)-3-(6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL)-1,2,3,4-TETRAHYDROQUINOXALINE", "inchikey": "QNGXZQIGFZUCFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN4O/c19-12-7-5-11(6-8-12)17-18(15-9-10-16(24)23-22-15)21-14-4-2-1-3-13(14)20-17/h1-10,17-18,20-21H,(H,23,24)", "smiles": "Clc1ccc(cc1)C2Nc3ccccc3NC2C4=NNC(=O)C=C4"}, {"compound_id": 3257766, "pref_name": "(-)-2,3-DIMETHOXY-5-[(METHYLAMINO)SULPHONYL]-N-[(1-METHYL-2-PYRROLIDINYL)METHYL]BENZAMIDE", "inchikey": "SODOSTUXGWHQII-UHFFFAOYSA-N", "inchi": "InChI=1/C16H25N3O5S/c1-17-25(21,22)12-8-13(15(24-4)14(9-12)23-3)16(20)18-10-11-6-5-7-19(11)2/h8-9,11,17H,5-7,10H2,1-4H3,(H,18,20)", "smiles": "O=C(NCC1N(C)CCC1)C2=CC(=CC(OC)=C2OC)S(=O)(=O)NC"}, {"compound_id": 3446629, "pref_name": "2,2-DIBROMO-3,3-DIMETHYL-N-(5-(PERFLUOROETHYL)-1,3,4-THIADIAZOL-2-YL)BUTANAMIDE", "inchikey": "UAVOBPNYSZVMFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Br2F5N3OS/c1-7(2,3)8(11,12)4(21)18-6-20-19-5(22-6)9(13,14)10(15,16)17/h1-3H3,(H,18,20,21)", "smiles": "CC(C)(C)C(Br)(Br)C(=O)Nc1nnc(s1)C(F)(F)C(F)(F)F"}, {"compound_id": 3261210, "pref_name": "COBALT(2+) PROPIONATE", "inchikey": "TZWGXFOSKIHUPW-UHFFFAOYSA-L", "inchi": "InChI=1/2C3H6O2.Co/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2", "smiles": "[Co+2].CCC(=O)[O-].CCC(=O)[O-]"}, {"compound_id": 2319174, "pref_name": "LY-2811376", "inchikey": "MJQMRGWYPNIERM-HNNXBMFYSA-N", "inchi": "InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1", "smiles": "C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1"}, {"compound_id": 3457072, "pref_name": "6-(ISOPENTYLSULFONYL)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "XFQFDRRSGVMYSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO5S2/c1-9(2)7-8-19(15,16)11-6-4-5-10(12-11)17-18(3,13)14/h4-6,9H,7-8H2,1-3H3", "smiles": "CC(C)CCS(=O)(=O)c1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3224627, "pref_name": "LEMINOPRAZOLE", "inchikey": "PSIREIZGKQBEEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3OS/c1-14(2)12-22(3)18-11-7-4-8-15(18)13-24(23)19-20-16-9-5-6-10-17(16)21-19/h4-11,14H,12-13H2,1-3H3,(H,20,21)", "smiles": "CC(C)CN(C)c1ccccc1C[S](=O)c2[nH]c3ccccc3n2"}, {"compound_id": 3198195, "pref_name": "INDENO(1,2,3-CD)PYRENE", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H", "smiles": "c1ccc2c(c1)c1ccc3ccc4cccc5cc2c1c3c45"}, {"compound_id": 2124644, "pref_name": "METHYLPHENIDATE", "inchikey": "DUGOZIWVEXMGBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3", "smiles": "COC(=O)C(c1ccccc1)C1CCCCN1"}, {"compound_id": 3216758, "pref_name": "3-[[4-[(4-HYDROXYPHENYL)AZO]-2,5-DIMETHOXYPHENYL]AZO]BENZENESULPHONIC ACID", "inchikey": "MIXWIPPKIPRDEA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N4O6S/c1-29-19-12-18(24-22-14-4-3-5-16(10-14)31(26,27)28)20(30-2)11-17(19)23-21-13-6-8-15(25)9-7-13/h3-12,25H,1-2H3,(H,26,27,28)", "smiles": "O=S(=O)(O)C=1C=CC=C(N=NC2=CC(OC)=C(N=NC3=CC=C(O)C=C3)C=C2OC)C1"}, {"compound_id": 3256610, "pref_name": "3-[(3,7-DIMETHYL-2,6-OCTADIENYL)OXY]PROPIONONITRILE", "inchikey": "LHHLNYVTCLDRMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H21NO/c1-12(2)6-4-7-13(3)8-11-15-10-5-9-14/h6,8H,4-5,7,10-11H2,1-3H3", "smiles": "N#CCCOCC=C(C)CCC=C(C)C"}, {"compound_id": 3431395, "pref_name": "LANTADENE B", "inchikey": "VYPAPFHUHDWCBI-CNSFRLJCSA-N", "inchi": "InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24+,25-,27-,32+,33-,34-,35+/m1/s1", "smiles": "CC(=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O)C"}, {"compound_id": 3230646, "pref_name": "POTASSIUM [[CHLOROACETAMIDO]METHYL][[2-[[4-(CYCLOHEXYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]AMINO]CYCLOHEXYL]METHYL]BENZENESULPHONATE", "inchikey": "KFUYAODWRVDHGU-UHFFFAOYSA-M", "inchi": "InChI=1/C36H40ClN3O6S.K/c37-20-32(41)38-21-27-22(10-8-16-31(27)47(44,45)46)19-23-9-4-7-15-28(23)40-30-18-17-29(39-24-11-2-1-3-12-24)33-34(30)36(43)26-14-6-5-13-25(26)35(33)42;/h5-6,8,10,13-14,16-18,23-24,28,39-40H,1-4,7,9,11-12,15,19-21H2,(H,38,41)(H,44,45,46);/q;+1/p-1", "smiles": "[K+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4CCCCC4)C13)NC5CCCCC5CC6=CC=CC(=C6CNC(=O)CCl)S(=O)(=O)[O-]"}, {"compound_id": 3438799, "pref_name": "(S)-1-((R)-2-((S)-1-HYDROXY-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-METHYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "LEKJNQCARWHGCQ-VWYCJHECSA-N", "inchi": "InChI=1S/C14H25N3O5/c1-3-4-6-9(11(18)13(20)16-22)14(21)17-8-5-7-10(17)12(19)15-2/h9-11,18,22H,3-8H2,1-2H3,(H,15,19)(H,16,20)/t9-,10+,11+/m1/s1", "smiles": "CCCC[C@H]([C@H](O)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NC"}, {"compound_id": 3204687, "pref_name": "3-(2-NITRO-1H-IMIDAZOL-1-YL)PROPANE-1,2-DIOL", "inchikey": "NUGLIYXAARVRPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9N3O4/c10-4-5(11)3-8-2-1-7-6(8)9(12)13/h1-2,5,10-11H,3-4H2", "smiles": "O=[N+]([O-])C1=NC=CN1CC(O)CO"}, {"compound_id": 3449945, "pref_name": "ETHYL 4-((6-ETHOXY-2,2-DIMETHYL-2H-CHROMEN-7-YL)METHOXY)BENZOATE", "inchikey": "WEKSKAWEPRSQEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26O5/c1-5-25-20-13-17-11-12-23(3,4)28-21(17)14-18(20)15-27-19-9-7-16(8-10-19)22(24)26-6-2/h7-14H,5-6,15H2,1-4H3", "smiles": "CCOC(=O)c1ccc(OCc2cc3OC(C)(C)C=Cc3cc2OCC)cc1"}, {"compound_id": 3260245, "pref_name": "2-METHOXYPROPIONIC ACID", "inchikey": "ICPWFHKNYYRBSZ-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H8O3/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)/t3-/m1/s1", "smiles": "COC(C)C(=O)O"}, {"compound_id": 3448052, "pref_name": "2-O-ACETYL-1,3-DIDEOXY-1,3-DI-S-(N,N-DIETHYLDITHIOCARBAMOYL)GLYCEROL", "inchikey": "WFYHEAPRFJNASN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28N2O2S4/c1-6-16(7-2)14(20)22-10-13(19-12(5)18)11-23-15(21)17(8-3)9-4/h13H,6-11H2,1-5H3", "smiles": "CCN(CC)C(=S)SCC(CSC(=S)N(CC)CC)OC(=O)C"}, {"compound_id": 3449151, "pref_name": "1-ALLYL-2-(ALLYLOXY)-3-(ISOPENTYLOXY)BENZENE", "inchikey": "WIAUWPLCJLCZGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O2/c1-5-8-15-9-7-10-16(17(15)19-12-6-2)18-13-11-14(3)4/h5-7,9-10,14H,1-2,8,11-13H2,3-4H3", "smiles": "CC(C)CCOc1cccc(CC=C)c1OCC=C"}, {"compound_id": 3219608, "pref_name": "1-(2-METHYLBENZYL)PIPERAZINE", "inchikey": "GRVNOUKHAZXMJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2/c1-11-4-2-3-5-12(11)10-14-8-6-13-7-9-14/h2-5,13H,6-10H2,1H3", "smiles": "Cc1c(CN2CCNCC2)cccc1"}, {"compound_id": 3455247, "pref_name": "4-(2-(4-CHLOROPHENYL)-3-METHYLBUTANOYL)-3-MESITYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "JGPPPMVOSUMMOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31ClO3/c1-16(2)22(20-8-10-21(29)11-9-20)26(30)25-24(23-18(4)14-17(3)15-19(23)5)27(31)32-28(25)12-6-7-13-28/h8-11,14-16,22H,6-7,12-13H2,1-5H3", "smiles": "CC(C)C(C(=O)C1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C)c4ccc(Cl)cc4"}, {"compound_id": 3230955, "pref_name": "3-AMINO-6-CHLORO-3,4-DIHYDRO-4-PHENYLQUINAZOLIN-4-OL", "inchikey": "ZAXFFQSOWYVGER-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12ClN3O/c15-11-6-7-13-12(8-11)14(19,18(16)9-17-13)10-4-2-1-3-5-10/h1-9,19H,16H2", "smiles": "ClC=1C=CC=2N=CN(N)C(O)(C=3C=CC=CC3)C2C1"}, {"compound_id": 3433944, "pref_name": "1-(4-METHYLPHENYL-3-METHYL-5-(4-METHYLPHENYLTHIO)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-4-YLMETHYL)ETHER", "inchikey": "WFEOKGMXFLYKQX-RWPZCVJISA-N", "inchi": "InChI=1S/C25H23ClN4OS/c1-17-4-9-21(10-5-17)30-25(32-22-11-6-18(2)7-12-22)23(19(3)29-30)15-28-31-16-20-8-13-24(26)27-14-20/h4-15H,16H2,1-3H3/b28-15+", "smiles": "Cc1ccc(Sc2c(\\C=N\\OCc3ccc(Cl)nc3)c(C)nn2c4ccc(C)cc4)cc1"}, {"compound_id": 3459059, "pref_name": "2-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YLAMINO)-N'-PHENYLACETOHYDRAZIDE", "inchikey": "SVPLQNJWNUCXIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N5O2/c1-12-19-15-10-6-5-9-14(15)17(24)22(12)18-11-16(23)21-20-13-7-3-2-4-8-13/h2-10,18,20H,11H2,1H3,(H,21,23)", "smiles": "CC1=Nc2ccccc2C(=O)N1NCC(=O)NNc3ccccc3"}, {"compound_id": 3455713, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(4-CYANO-2-(1-(N-METHOXY-N'-METHYLSULFAMIMIDOYL)PROPAN-2-YLCARBAMOYL)-6-METHYLPHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UHXLOLLSWGORAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24BrClN8O4S/c1-13-8-15(11-26)9-16(22(34)29-14(2)12-38(36,27-3)32-37-4)20(13)30-23(35)18-10-19(24)31-33(18)21-17(25)6-5-7-28-21/h5-10,14H,12H2,1-4H3,(H,29,34)(H,30,35)(H,27,32,36)", "smiles": "CONS(=O)(=NC)CC(C)NC(=O)c1cc(cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)C#N"}, {"compound_id": 3258445, "pref_name": "BUTANAMIDE, 4-HYDROXY-", "inchikey": "LOESDOAIWSCMKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c5-4(7)2-1-3-6/h6H,1-3H2,(H2,5,7)", "smiles": "NC(=O)CCCO"}, {"compound_id": 3238163, "pref_name": "2-(N-(P-CHLOROPHENYL)CARBAMOYL)-3-NAPHTHYL ACETATE", "inchikey": "INHDDLDQONYNHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClNO3/c1-12(22)24-18-11-14-5-3-2-4-13(14)10-17(18)19(23)21-16-8-6-15(20)7-9-16/h2-11H,1H3,(H,21,23)", "smiles": "CC(=O)Oc1cc2c(cccc2)cc1C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3449737, "pref_name": "2-(4-BENZYLPHENOXY)ACETALDEHYDE O-ALLYL OXIME", "inchikey": "PZPUNRPKNAMFOI-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H19NO2/c1-2-13-21-19-12-14-20-18-10-8-17(9-11-18)15-16-6-4-3-5-7-16/h2-12H,1,13-15H2/b19-12+", "smiles": "C=CCO\\N=C\\COc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3428537, "pref_name": "7-BENZYL-4,4-DIOXO-5-PHENETHYL-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "JJDRKGUKWRTTPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O3S2/c23-20-21(13-17-9-5-2-6-10-17)18-14-26-15-19(18)27(24,25)22(20)12-11-16-7-3-1-4-8-16/h1-10,14-15H,11-13H2", "smiles": "O=C1N(Cc2ccccc2)c3cscc3S(=O)(=O)N1CCc4ccccc4"}, {"compound_id": 3448335, "pref_name": "8-(2,6-DIETHYL-4-METHYLPHENYL)-9-OXO-2,4,5,9-TETRAHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPIN-7-YL DIMETHYLSULFAMATE", "inchikey": "ADNLNQYLPNPLLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N3O5S/c1-6-15-12-14(3)13-16(7-2)17(15)18-19(24)22-8-10-27-11-9-23(22)20(18)28-29(25,26)21(4)5/h12-13H,6-11H2,1-5H3", "smiles": "CCc1cc(C)cc(CC)c1C2=C(OS(=O)(=O)N(C)C)N3CCOCCN3C2=O"}, {"compound_id": 3200340, "pref_name": "4-((2,4-DIAMINO-5-METHYLPHENYL)IMINO)CYCLOHEXA-2,5-DIEN-1-ONE", "inchikey": "HAXAVAPYQCRUSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O/c1-8-6-13(12(15)7-11(8)14)16-9-2-4-10(17)5-3-9/h2-7H,14-15H2,1H3", "smiles": "Cc1cc(N=C2C=CC(=O)C=C2)c(N)cc1N"}, {"compound_id": 3455957, "pref_name": "2-(3,5-DIPHENYL-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "ROCVRBCXERLSQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N4/c1-15-13-16(2)23-21(22-15)25-20(18-11-7-4-8-12-18)14-19(24-25)17-9-5-3-6-10-17/h3-14H,1-2H3", "smiles": "Cc1cc(C)nc(n1)n2nc(cc2c3ccccc3)c4ccccc4"}, {"compound_id": 3250434, "pref_name": "(3,4-DIAMINOPHENYL) (4-FLUOROPHENYL) KETONE", "inchikey": "KHMJNCNXARCUGR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11FN2O/c14-10-4-1-8(2-5-10)13(17)9-3-6-11(15)12(16)7-9/h1-7H,15-16H2", "smiles": "O=C(C1=CC=C(F)C=C1)C2=CC=C(N)C(N)=C2"}, {"compound_id": 3208433, "pref_name": "OCTACOSANYL  GLYCOL", "inchikey": "HEEAULSOEVDNKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(30)27-29/h28-30H,2-27H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CO"}, {"compound_id": 3443205, "pref_name": "(E)-1-(4-METHOXY-3-NITROPHENYL)-3-(3-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "MABFPMLBNNILBT-SOFGYWHQSA-N", "inchi": "InChI=1S/C17H15NO5/c1-22-14-5-3-4-12(10-14)6-8-16(19)13-7-9-17(23-2)15(11-13)18(20)21/h3-11H,1-2H3/b8-6+", "smiles": "COc1cccc(\\C=C\\C(=O)c2ccc(OC)c(c2)[N+](=O)[O-])c1"}, {"compound_id": 3232403, "pref_name": "N-(3-AMINOPROPYL)-N-[2-(DIMETHYLAMINO)ETHYL]PROPANE-1,3-DIAMINE", "inchikey": "YCWVTMPODMQZHM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H26N4/c1-13(2)9-10-14(7-3-5-11)8-4-6-12/h3-12H2,1-2H3", "smiles": "NCCCN(CCN(C)C)CCCN"}, {"compound_id": 3258099, "pref_name": "TETRASODIUM 7,7'-(CARBONYLDIIMINO)BIS[4-HYDROXY-3-[(2-METHOXY-4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE]", "inchikey": "LEWUDGVXJFXTRY-UHFFFAOYSA-J", "inchi": "InChI=1/C35H28N6O17S4.4Na/c1-57-27-15-21(59(45,46)47)5-9-25(27)38-40-31-29(61(51,52)53)13-17-11-19(3-7-23(17)33(31)42)36-35(44)37-20-4-8-24-18(12-20)14-30(62(54,55)56)32(34(24)43)41-39-26-10-6-22(60(48,49)50)16-28(26)58-2;;;;/h3-16,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(C=C3OC)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=C(C=C6OC)S(=O)(=O)[O-])C5O)S(=O)(=O)[O-]"}, {"compound_id": 3432280, "pref_name": "2-(9H-FLUOREN-9-YLOXY)-N,N-DIMETHYLETHANAMINE", "inchikey": "KESXIGOGWNSOGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO/c1-18(2)11-12-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17H,11-12H2,1-2H3", "smiles": "CN(C)CCOC1c2ccccc2c3ccccc13"}, {"compound_id": 3215356, "pref_name": "PENT-4-YN-1-OL", "inchikey": "CRWVOXFUXPYTRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-2-3-4-5-6/h1,6H,3-5H2", "smiles": "OCCCC#C"}, {"compound_id": 3215592, "pref_name": "PYRIDINIUM, 3-CARBOXY-1-(PHENYLMETHYL)-, INNER SALT", "inchikey": "AVWFAACIXBQMBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2/p+1", "smiles": "[O-]C(=O)c1c[n+](Cc2ccccc2)ccc1"}, {"compound_id": 3199936, "pref_name": "PERFLUOROOCT-1-ENE", "inchikey": "YCBPKOZNGFQMPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F16/c9-1(2(10)11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24", "smiles": "FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3444963, "pref_name": "(R)(-)-4-AMINO-N-(3-(4-((4-CHLOROPHENYL)(PHENYL)METHYL)PIPERAZIN-1-YL)PROPYL)BENZENESULFONAMIDE", "inchikey": "MYEOYBDZSXFYHY-AREMUKBSSA-N", "inchi": "InChI=1S/C26H31ClN4O2S/c27-23-9-7-22(8-10-23)26(21-5-2-1-3-6-21)31-19-17-30(18-20-31)16-4-15-29-34(32,33)25-13-11-24(28)12-14-25/h1-3,5-14,26,29H,4,15-20,28H2/t26-/m1/s1", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCCCN2CCN(CC2)[C@H](c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3456156, "pref_name": "5-(4-CHLOROPHENYL)-3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-1,4-DIMETHYL-1H-PYRAZOLE", "inchikey": "QMSIHKIWEUQXED-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21Cl5N2O3/c1-14-21(15-4-6-16(24)7-5-15)30(2)29-23(14)33-10-3-9-32-22-18(25)12-17(13-19(22)26)31-11-8-20(27)28/h4-8,12-13H,3,9-11H2,1-2H3", "smiles": "Cc1c(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nn(C)c1c3ccc(Cl)cc3"}, {"compound_id": 3231323, "pref_name": "ANTELMYCIN", "inchikey": "VQQSDVBOXQHCHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H37N5O14/c22-7-1-2-26(21(37)25-7)19-16(36)12(32)9(24)17(39-19)18(15(35)14(34)10(30)5(29)3-27)40-20-13(33)8(23)11(31)6(4-28)38-20/h1-2,5-6,8-20,27-36H,3-4,23-24H2,(H2,22,25,37)", "smiles": "NC1C(O)C(CO)OC(OC(C(O)C(O)C(O)C(O)CO)C2OC(C(O)C(O)C2N)N3C=CC(=NC3=O)N)C1O"}, {"compound_id": 3452568, "pref_name": "1-(4'-ETHYL-BIPHENYL-4-YL)-1-[5-(4-ETHYL-PHENYL)-BENZOFURAN-2-YL]PROPAN-1-OL", "inchikey": "ZXQPFYVYVLONGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H32O2/c1-4-23-7-11-25(12-8-23)26-15-18-30(19-16-26)33(34,6-3)32-22-29-21-28(17-20-31(29)35-32)27-13-9-24(5-2)10-14-27/h7-22,34H,4-6H2,1-3H3", "smiles": "CCc1ccc(cc1)c2ccc(cc2)C(O)(CC)c3oc4ccc(cc4c3)c5ccc(CC)cc5"}, {"compound_id": 3197176, "pref_name": "4-AMINOPYRENE", "inchikey": "AYBSKADMMKVOIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H,17H2", "smiles": "c1cc2ccc3cccc4c(cc(c1)c2c34)N"}, {"compound_id": 3437601, "pref_name": "2-[5-(4-AMINO-2-HYDROXYPHENYL)-1,3,4-OXADIAZOL-2-YL]-BENZENAMINE", "inchikey": "ABNRKEIDINOCMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O2/c15-8-5-6-10(12(19)7-8)14-18-17-13(20-14)9-3-1-2-4-11(9)16/h1-7,19H,15-16H2", "smiles": "Nc1ccc(c(O)c1)c2oc(nn2)c3ccccc3N"}, {"compound_id": 3248564, "pref_name": "FLUCHLORALIN", "inchikey": "MNFMIVVPXOGUMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3", "smiles": "CCCN(CCCl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O"}, {"compound_id": 3232601, "pref_name": "1-FURFURYLPYRROLE", "inchikey": "BTBFUBUCCJKJOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2", "smiles": "C(n1cccc1)c2occc2"}, {"compound_id": 3229706, "pref_name": "PERFLUOROHEXANESULFONAMIDE", "inchikey": "WDZLGCSJJWEQJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2F13NO2S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H2,20,21,22)", "smiles": "FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)S(=O)(N)=O"}, {"compound_id": 3196173, "pref_name": "ACETAMIDE, N-[5-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-[(2,4-DINITROPHENYL)AZO]-4-ETHOXYPHENYL]-", "inchikey": "IZFIERQAGQRBQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N6O10/c1-5-38-24-14-21(27-26-19-7-6-18(29(34)35)12-22(19)30(36)37)20(25-15(2)31)13-23(24)28(8-10-39-16(3)32)9-11-40-17(4)33/h6-7,12-14H,5,8-11H2,1-4H3,(H,25,31)", "smiles": "CCOc1cc(N=Nc2c(cc(cc2)[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CCOC(=O)C)CCOC(=O)C"}, {"compound_id": 3213744, "pref_name": "DISODIUM 5-[[4-[[[4-[[6-(BENZOYLAMINO)-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]SALICYLATE", "inchikey": "PNAJMARHSNXBLF-UHFFFAOYSA-L", "inchi": "InChI=1/C37H26N6O9S.2Na/c44-31-17-15-28(20-30(31)37(48)49)42-40-25-8-6-22(7-9-25)36(47)38-24-10-12-26(13-11-24)41-43-33-32(53(50,51)52)19-23-18-27(14-16-29(23)34(33)45)39-35(46)21-4-2-1-3-5-21;;/h1-20,44-45H,(H,38,47)(H,39,46)(H,48,49)(H,50,51,52);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)C(=O)NC3=CC=C(N=NC=4C(O)=C5C=CC(=CC5=CC4S(=O)(=O)[O-])NC(=O)C=6C=CC=CC6)C=C3)=CC=C1O"}, {"compound_id": 3431379, "pref_name": "(S)-2-(N-(4-(2-(TERT-BUTOXYCARBONYLAMINO)-3-OXO-3-(PENTYLAMINO)PROPYL)PHENYL)-1-CARBOXYFORMAMIDO)BENZOIC ACID", "inchikey": "IVZJQFCTICWGAA-NRFANRHFSA-N", "inchi": "InChI=1S/C28H35N3O8/c1-5-6-9-16-29-23(32)21(30-27(38)39-28(2,3)4)17-18-12-14-19(15-13-18)31(24(33)26(36)37)22-11-8-7-10-20(22)25(34)35/h7-8,10-15,21H,5-6,9,16-17H2,1-4H3,(H,29,32)(H,30,38)(H,34,35)(H,36,37)/t21-/m0/s1", "smiles": "CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(=O)O)c2ccccc2C(=O)O)NC(=O)OC(C)(C)C"}, {"compound_id": 3439494, "pref_name": "[4,5-DIHYDRO-3-(NAPHTH-2-YL)-5-(2,3-DICHLOROPHENYL)-1HPYRAZOL-1-YL]-ETHANONE", "inchikey": "PPUSUUFNFJJVSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16Cl2N2O/c22-18-7-3-6-17(21(18)23)20-13-19(24-25(20)10-11-26)16-9-8-14-4-1-2-5-15(14)12-16/h1-9,11-12,20H,10,13H2", "smiles": "Clc1cccc(C2CC(=NN2CC=O)c3ccc4ccccc4c3)c1Cl"}, {"compound_id": 3206379, "pref_name": "PHENOL, 2-(2H-BENZOTRIAZOL-2-YL)-4-DODECYL-", "inchikey": "RKVRWKDTXOIXNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33N3O/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-24(28)23(19-20)27-25-21-15-12-13-16-22(21)26-27/h12-13,15-19,28H,2-11,14H2,1H3", "smiles": "CCCCCCCCCCCCc1ccc(O)c(c1)n1nc2ccccc2n1"}, {"compound_id": 3432804, "pref_name": "2,8-BIS(3,4,5-TRIMETHOXYLPHENYL)-4H,6H-PYRANO[3,2-G]CHROMENE-4,6-DIONE ", "inchikey": "VAJCUPZKJQVAFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26O10/c1-33-25-7-15(8-26(34-2)29(25)37-5)21-12-19(31)17-11-18-20(32)13-22(40-24(18)14-23(17)39-21)16-9-27(35-3)30(38-6)28(10-16)36-4/h7-14H,1-6H3", "smiles": "COc1cc(cc(OC)c1OC)C2=CC(=O)c3cc4C(=O)C=C(Oc4cc3O2)c5cc(OC)c(OC)c(OC)c5"}, {"compound_id": 3219267, "pref_name": "[1-(1,1-DIMETHYLETHYL)-4-HYDROXY-4-PHENYLPIPERIDIN-3-YL] PHENYL KETONE", "inchikey": "KXNGXWRDUHMYHK-UHFFFAOYSA-N", "inchi": "InChI=1/C22H27NO2/c1-21(2,3)23-15-14-22(25,18-12-8-5-9-13-18)19(16-23)20(24)17-10-6-4-7-11-17/h4-13,19,25H,14-16H2,1-3H3", "smiles": "O=C(C=1C=CC=CC1)C2CN(CCC2(O)C=3C=CC=CC3)C(C)(C)C"}, {"compound_id": 3459100, "pref_name": "2-(4-CHLOROBENZYLTHIO)-3-(4-(HYDROXYDIPHENYLMETHYL)PIPERIDIN-1-YL)NAPHTHALENE-1,4-DIONE", "inchikey": "ZHVVGVIUSPBURO-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H30ClNO3S/c36-28-17-15-24(16-18-28)23-41-34-31(32(38)29-13-7-8-14-30(29)33(34)39)37-21-19-27(20-22-37)35(40,25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-18,27,40H,19-23H2", "smiles": "OC(C1CCN(CC1)C2=C(SCc3ccc(Cl)cc3)C(=O)c4ccccc4C2=O)(c5ccccc5)c6ccccc6"}, {"compound_id": 3247769, "pref_name": "4-CHLORO-3-FLUOROPHENOL", "inchikey": "XLHYAEBESNFTCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClFO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H", "smiles": "Oc1ccc(Cl)c(F)c1"}, {"compound_id": 3224629, "pref_name": "DI-N-DECYL ETHER", "inchikey": "LTSWUFKUZPPYEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCOCCCCCCCCCC"}, {"compound_id": 3251768, "pref_name": "2-FLUORO-6-METHYLPYRIDINE", "inchikey": "UDMNVTJFUISBFD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6FN/c1-5-3-2-4-6(7)8-5/h2-4H,1H3", "smiles": "FC=1N=C(C=CC1)C"}, {"compound_id": 3433703, "pref_name": "N-(1-(1-BENZOYL-2-TERT-BUTYL-2-(3,5-DIMETHYLBENZOYL)HYDRAZINYLTHIO)-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "IKMQVYMONHHZNH-BLCKFSMSSA-N", "inchi": "InChI=1S/C29H32ClN7O4S/c1-20-15-21(2)17-24(16-20)26(38)35(29(3,4)5)36(27(39)23-9-7-6-8-10-23)42-34-14-13-33(28(34)32-37(40)41)19-22-11-12-25(30)31-18-22/h6-12,15-18H,13-14,19H2,1-5H3/b32-28-", "smiles": "Cc1cc(C)cc(c1)C(=O)N(N(SN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])C(=O)c4ccccc4)C(C)(C)C"}, {"compound_id": 3241891, "pref_name": "AMINES, N-(C14-18 AND C16-18-UNSATD. ALKYL)TRIMETHYLENEDI-", "inchikey": "ABKXEQSGTRALBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43N/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-21(18-5-2)19-6-3/h4-20H2,1-3H3", "smiles": "CCCCCCCCCCCCCCN(CCC)CCC"}, {"compound_id": 3446223, "pref_name": "1-(4-FLUOROPHENYL)-3-(4-METHOXYBENZOFURAN-5-YL)-5-PHENYL-1H-PYRAZOLE", "inchikey": "YGYWNSKUXRTQNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17FN2O2/c1-28-24-19(11-12-23-20(24)13-14-29-23)21-15-22(16-5-3-2-4-6-16)27(26-21)18-9-7-17(25)8-10-18/h2-15H,1H3", "smiles": "COc1c(ccc2occc12)c3cc(c4ccccc4)n(n3)c5ccc(F)cc5"}, {"compound_id": 3258790, "pref_name": "4,4'-BUTYLIDENEBIS(2,6-XYLENOL)", "inchikey": "JZTRTASDMYYCMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O2/c1-6-7-18(16-8-12(2)19(21)13(3)9-16)17-10-14(4)20(22)15(5)11-17/h8-11,18,21-22H,6-7H2,1-5H3", "smiles": "CCCC(C1=CC(C)=C(O)C(C)=C1)C1=CC(C)=C(O)C(C)=C1"}, {"compound_id": 3217334, "pref_name": "N-(2-AMINOETHYL)MYRISTAMIDE, N-(2-AMINOETHYL) DERIVATIVE", "inchikey": "FEDXORSEXHIVQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)21(16-14-19)17-15-20/h2-17,19-20H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)N(CCN)CCN"}, {"compound_id": 3244378, "pref_name": "(P-CHLOROBENZYL)DIMETHYL[3-[(1-OXODODECYL)AMINO]PROPYL]AMMONIUM CHLORIDE", "inchikey": "VOOJAJLCDLZCHH-UHFFFAOYSA-N", "inchi": "InChI=1/C24H41ClN2O.ClH/c1-4-5-6-7-8-9-10-11-12-14-24(28)26-19-13-20-27(2,3)21-22-15-17-23(25)18-16-22;/h15-18H,4-14,19-21H2,1-3H3;1H", "smiles": "[Cl-].O=C(NCCC[N+](C)(C)CC1=CC=C(Cl)C=C1)CCCCCCCCCCC"}, {"compound_id": 3192933, "pref_name": "N,N'-((6-PHENYL-1,3,5-TRIAZINE-2,4-DIYL)BIS(IMINO(9,10-DIHYDRO-9,10-DIOXOANTHRACENE-5,1-DIYL)))BIS(BENZAMIDE)", "inchikey": "LBNIKCRMTGDHFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H31N7O6/c59-43-33-22-12-26-37(41(33)45(61)31-20-10-24-35(39(31)43)52-48(63)29-16-6-2-7-17-29)54-50-56-47(28-14-4-1-5-15-28)57-51(58-50)55-38-27-13-23-34-42(38)46(62)32-21-11-25-36(40(32)44(34)60)53-49(64)30-18-8-3-9-19-30/h1-27H,(H,52,63)(H,53,64)(H2,54,55,56,57,58)", "smiles": "O=C(Nc1cccc2c1C(=O)c1c(c(Nc3nc(nc(Nc4cccc5c4C(=O)c4c(c(NC(=O)c6ccccc6)ccc4)C5=O)n3)c3ccccc3)ccc1)C2=O)c1ccccc1"}, {"compound_id": 3441370, "pref_name": "3-(HYDROXY(2-METHOXYPHENYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE ", "inchikey": "SPHHXMSWMGBGKF-YPKPFQOOSA-N", "inchi": "InChI=1S/C15H17NO4/c1-9(2)16-8-11(17)13(15(16)19)14(18)10-6-4-5-7-12(10)20-3/h4-7,9,18H,8H2,1-3H3/b14-13-", "smiles": "COc1ccccc1\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 3246672, "pref_name": "CLORETHATE", "inchikey": "IEPBPSSCIZTJIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4Cl6O3/c6-4(7,8)1-13-3(12)14-2-5(9,10)11/h1-2H2", "smiles": "ClC(Cl)(Cl)COC(=O)OCC(Cl)(Cl)Cl"}, {"compound_id": 3217940, "pref_name": "2-((4-METHYLPHENYL)SULPHONYL)-1-PHENYLETHAN-1-ONE", "inchikey": "RFQXSRPFYWMUDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3S/c1-12-7-9-14(10-8-12)19(17,18)11-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)CC(=O)c1ccccc1"}, {"compound_id": 3450233, "pref_name": "2-(3-CHLORO-2,4,5-TRIFLUOROPHENYL)-5,7-DIMETHYLBENZO[D]OXAZOLE", "inchikey": "JNFQHSURWYCCCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClF3NO/c1-6-3-7(2)14-10(4-6)20-15(21-14)8-5-9(17)13(19)11(16)12(8)18/h3-5H,1-2H3", "smiles": "Cc1cc(C)c2oc(nc2c1)c3cc(F)c(F)c(Cl)c3F"}, {"compound_id": 3232756, "pref_name": "METHYL ALANINATATO--HYDROGEN CHLORIDO (1/1)", "inchikey": "IYUKFAFDFHZKPI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NO2.ClH/c1-3(5)4(6)7-2;/h3H,5H2,1-2H3;1H", "smiles": "Cl.COC(=O)[C@H](C)N"}, {"compound_id": 3218468, "pref_name": "CEVANE-3,6,20-TRIOL", "inchikey": "IUKLSMSEHKDIIP-BZMYINFQSA-N", "inchi": "InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1", "smiles": "C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O"}, {"compound_id": 3214317, "pref_name": "ISOOCTADECANAMIDE, N,N-BIS(2-HYDROXYETHYL)-", "inchikey": "XHUUHJFOYQREKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45NO3/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)23(17-19-24)18-20-25/h21,24-25H,3-20H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)N(CCO)CCO"}, {"compound_id": 3447107, "pref_name": "ITOL A", "inchikey": "HMPXQDVZEWENGB-FATXEXJGSA-N", "inchi": "InChI=1S/C20H32O6/c1-9(2)19(24)13(21)12-15(4)8-18(23)16(19,5)20(12,25)14(26-18)11-10(3)6-7-17(11,15)22/h9-14,21-25H,6-8H2,1-5H3/t10-,11+,12+,13-,14-,15-,16+,17-,18+,19-,20-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@H](O)[C@H]2[C@@]3(C)C[C@]4(O)O[C@H]([C@@H]5[C@H](C)CC[C@]35O)[C@@]2(O)[C@]14C"}, {"compound_id": 3200807, "pref_name": "1,3-DIMETHYLBUTYL CYCLOPENTANECARBOXYLATE", "inchikey": "AGGULZKSGBOSKI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-9(2)8-10(3)14-12(13)11-6-4-5-7-11/h9-11H,4-8H2,1-3H3", "smiles": "O=C(OC(C)CC(C)C)C1CCCC1"}, {"compound_id": 3455308, "pref_name": "METHYL 4-((1-METHYL-5-NITRO-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZOATE", "inchikey": "UHNSXWVRIOIJKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O5/c1-19-15-8-5-12(20(22)23)9-14(15)18-16(19)10-25-13-6-3-11(4-7-13)17(21)24-2/h3-9H,10H2,1-2H3", "smiles": "COC(=O)c1ccc(OCc2nc3cc(ccc3n2C)[N+](=O)[O-])cc1"}, {"compound_id": 3210679, "pref_name": "(2,3,5,6-TETRAFLUOROPHENYL)METHANOL", "inchikey": "AGWVQASYTKCTCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F4O/c8-4-1-5(9)7(11)3(2-12)6(4)10/h1,12H,2H2", "smiles": "OCc1c(F)c(F)cc(F)c1F"}, {"compound_id": 3431054, "pref_name": "1-(3,5-DIMETHYLBENZYL)-6-(TRIFLUOROMETHYL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE ", "inchikey": "RBNVARLHLGENGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F3N2O/c1-10-5-11(2)7-12(6-10)9-22-15-8-13(17(18,19)20)3-4-14(15)21-16(22)23/h3-8H,9H2,1-2H3,(H,21,23)", "smiles": "Cc1cc(C)cc(CN2C(=O)Nc3ccc(cc23)C(F)(F)F)c1"}, {"compound_id": 3225162, "pref_name": "OCTADECANOIC ACID, C12-18-ALKYL ESTERS", "inchikey": "YYYQIRQULKVEKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33(34)35-32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h3-32H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC"}, {"compound_id": 3457521, "pref_name": "7-(2,4-DIHYDROXYPHENYL)-4-(3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-4YL)-3,7-DIMETHYL-1-PHENYL-4,6,7,8-TETRAHYDROPYRAZOLO[4',3':5,6]PYRANO[2,3-D]PYRIMIDIN-5(1H)-ONE", "inchikey": "VIGKDECOPUEODR-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H29ClN6O4/c1-21-30-31(27-20-43(24-9-5-3-6-10-24)42-33(27)22-13-15-23(38)16-14-22)32-34(47)39-37(2,28-18-17-26(45)19-29(28)46)40-35(32)48-36(30)44(41-21)25-11-7-4-8-12-25/h3-20,31,40,45-46H,1-2H3,(H,39,47)", "smiles": "Cc1nn(c2OC3=C(C(c4cn(nc4c5ccc(Cl)cc5)c6ccccc6)c12)C(=O)NC(C)(N3)c7ccc(O)cc7O)c8ccccc8"}, {"compound_id": 3223203, "pref_name": "QUINBOLONE", "inchikey": "IUVKMZGDUIUOCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O2/c1-23-13-11-17(25)15-16(23)7-8-19-20-9-10-22(26-18-5-3-4-6-18)24(20,2)14-12-21(19)23/h5,11,13,15,19-22H,3-4,6-10,12,14H2,1-2H3", "smiles": "CC12CCC3C(CCC4=CC(=O)C=CC34C)C1CCC2OC5=CCCC5"}, {"compound_id": 3259329, "pref_name": "2-CHLOROPHENOTHIAZINE", "inchikey": "KFZGLJSYQXZIGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7,14H", "smiles": "Clc1ccc2Sc3c(Nc2c1)cccc3"}, {"compound_id": 2124264, "pref_name": "INDAPAMIDE", "inchikey": "NDDAHWYSQHTHNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)", "smiles": "CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1"}, {"compound_id": 3213046, "pref_name": "CLOFOP-ISOBUTYL (ISO)", "inchikey": "XNBRPBFBBCFVEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClO4/c1-13(2)12-22-19(21)14(3)23-16-8-10-18(11-9-16)24-17-6-4-15(20)5-7-17/h4-11,13-14H,12H2,1-3H3", "smiles": "CC(C)COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2)cc1"}, {"compound_id": 3221323, "pref_name": "4-[[1-[[(4-CHLORO-O-TOLYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]-N-[4-[[1-[[(4-CHLORO-O-TOLYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]PHENYL]BENZAMIDE", "inchikey": "MLAZNTLPLAACNH-UHFFFAOYSA-N", "inchi": "InChI=1/C35H31Cl2N7O5/c1-19-17-24(36)7-15-29(19)39-34(48)31(21(3)45)43-41-27-9-5-23(6-10-27)33(47)38-26-11-13-28(14-12-26)42-44-32(22(4)46)35(49)40-30-16-8-25(37)18-20(30)2/h5-18,31-32H,1-4H3,(H,38,47)(H,39,48)(H,40,49)", "smiles": "O=C(NC1=CC=C(N=NC(C(=O)NC2=CC=C(Cl)C=C2C)C(=O)C)C=C1)C3=CC=C(N=NC(C(=O)NC4=CC=C(Cl)C=C4C)C(=O)C)C=C3"}, {"compound_id": 3195766, "pref_name": "1,1'-SULPHINYLBISHEPTANE", "inchikey": "UVMACQYJONOGQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30OS/c1-3-5-7-9-11-13-16(15)14-12-10-8-6-4-2/h3-14H2,1-2H3", "smiles": "CCCCCCCS(=O)CCCCCCC"}, {"compound_id": 3220955, "pref_name": "(+)-ISOEBURNAMINE", "inchikey": "HONLKDDLTAZVQV-YTQUADARSA-N", "inchi": "InChI=1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/t16-,18-,19+/m0/s1", "smiles": "CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@H](C2)O"}, {"compound_id": 3451570, "pref_name": "3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-(4-NITROBENZYLIDENE)-2-(PHENYLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "QHFGPVSKFXEBQA-MDIFQPDJSA-N", "inchi": "InChI=1S/C24H17N5O3S/c30-23-21(14-16-10-12-18(13-11-16)29(31)32)33-24(25-17-6-2-1-3-7-17)28(23)15-22-26-19-8-4-5-9-20(19)27-22/h1-14H,15H2,(H,26,27)/b21-14+,25-24-", "smiles": "[O-][N+](=O)c1ccc(\\C=C/2\\S\\C(=N/c3ccccc3)\\N(Cc4nc5ccccc5[nH]4)C2=O)cc1"}, {"compound_id": 3257900, "pref_name": "4-(2-(2-PYRIDYL)ETHYL)MORPHOLINE", "inchikey": "GRKACIXCRNRVBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-2-5-12-11(3-1)4-6-13-7-9-14-10-8-13/h1-3,5H,4,6-10H2", "smiles": "C(Cc1ncccc1)N1CCOCC1"}, {"compound_id": 3253426, "pref_name": "2H-NAPHTHO[1,2-D]TRIAZOLE-5-SULFONIC ACID, 2-[4-[2-(4-AMINO-2-SULFOPHENYL)ETHENYL]-3-SULFOPHENYL]-", "inchikey": "XQKZTBOOQODQOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18N4O9S3/c25-16-9-7-14(21(11-16)38(29,30)31)5-6-15-8-10-17(12-22(15)39(32,33)34)28-26-20-13-23(40(35,36)37)18-3-1-2-4-19(18)24(20)27-28/h1-13H,25H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)/b6-5+", "smiles": "Nc1cc(c(/C=C/c2c(cc(cc2)n2nc3cc(c4c(cccc4)c3n2)S(=O)(=O)O)S(=O)(=O)O)cc1)S(=O)(=O)O"}, {"compound_id": 3192855, "pref_name": "2,4-DICHLORO-6-PROPOXY-1,3,5-TRIAZINE", "inchikey": "SVHHRUHQFRFOIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7Cl2N3O/c1-2-3-12-6-10-4(7)9-5(8)11-6/h2-3H2,1H3", "smiles": "CCCOc1nc(Cl)nc(Cl)n1"}, {"compound_id": 3460505, "pref_name": "2,6-DIMETHOXY-4-(5',7'-DIMETHOXY-4-OXOCHROMAN-2-YL)PHENYLPHENYLCARBAMATE", "inchikey": "MXLGGWDHGVQXRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25NO8/c1-30-17-12-20(31-2)24-18(28)14-19(34-21(24)13-17)15-10-22(32-3)25(23(11-15)33-4)35-26(29)27-16-8-6-5-7-9-16/h5-13,19H,14H2,1-4H3,(H,27,29)", "smiles": "COc1cc(OC)c2C(=O)CC(Oc2c1)c3cc(OC)c(OC(=O)Nc4ccccc4)c(OC)c3"}, {"compound_id": 3459270, "pref_name": "12-(1-ALLYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,3-DIMETHYL-3,4-DIHYDRO-1H-BENZO[B]XANTHENE-1,6,11(2H,12H)-TRIONE", "inchikey": "XRIWLFZOXUXIKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H25NO5/c1-4-13-32-21-12-8-5-9-17(21)14-20(30(32)36)24-25-22(33)15-31(2,3)16-23(25)37-29-26(24)27(34)18-10-6-7-11-19(18)28(29)35/h4-12,14,24H,1,13,15-16H2,2-3H3", "smiles": "CC1(C)CC(=O)C2=C(C1)OC3=C(C2C4=Cc5ccccc5N(CC=C)C4=O)C(=O)c6ccccc6C3=O"}, {"compound_id": 3459897, "pref_name": "7'-AMINO-5-BROMO-2,2'-DIOXO-4'-THIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE", "inchikey": "VAVLBDWJSBBIPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8BrN5O3S/c16-5-1-2-8-6(3-5)15(13(22)19-8)7(4-17)10(18)24-11-9(15)12(25)21-14(23)20-11/h1-3H,18H2,(H,19,22)(H2,20,21,23,25)", "smiles": "NC1=C(C#N)C2(C(=O)Nc3ccc(Br)cc23)C4=C(NC(=O)NC4=S)O1"}, {"compound_id": 3238356, "pref_name": "(S)-(-)-BETA-CITRONELLOL", "inchikey": "QMVPMAAFGQKVCJ-JTQLQIEISA-N", "inchi": "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1", "smiles": "CC(CCO)CCC=C(C)C"}, {"compound_id": 3260955, "pref_name": "5-METHYL-5-PHENYLHYDANTOIN", "inchikey": "JNGWGQUYLVSFND-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14)", "smiles": "CC1(C(=O)NC(=O)N1)c2ccccc2"}, {"compound_id": 3232224, "pref_name": "N-((DIBUTYLAMINO)METHYL)METHACRYLAMIDE", "inchikey": "GPSNGXFIOROBMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26N2O/c1-5-7-9-15(10-8-6-2)11-14-13(16)12(3)4/h3,5-11H2,1-2,4H3,(H,14,16)", "smiles": "CCCCN(CCCC)CNC(=O)C(=C)C"}, {"compound_id": 3208595, "pref_name": "CYCLOPENTANONE, 2-(3-PHENYLPROPYLIDENE)-", "inchikey": "IWPCQYNYKGMVEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O/c15-14-11-5-10-13(14)9-4-8-12-6-2-1-3-7-12/h1-3,6-7,9H,4-5,8,10-11H2/b13-9-", "smiles": "O=C1CCC/C/1=C/CCc1ccccc1"}, {"compound_id": 3241126, "pref_name": "1-ISOPROPYL-4-METHYLCYCLOHEXYL HYDROPEROXIDE", "inchikey": "MRHJLSVXRAIRDK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-8(2)10(12-11)6-4-9(3)5-7-10/h8-9,11H,4-7H2,1-3H3", "smiles": "OOC1(CCC(C)CC1)C(C)C"}, {"compound_id": 2123719, "pref_name": "DIPHENHYDRAMINE HYDROCHLORIDE", "inchikey": "PCHPORCSPXIHLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H", "smiles": "CN(C)CCOC(c1ccccc1)c1ccccc1.Cl"}, {"compound_id": 3228903, "pref_name": "P-(2-METHOXYETHYL)ANISOLE", "inchikey": "VRHBKUJDGWQGPD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c1-11-8-7-9-3-5-10(12-2)6-4-9/h3-6H,7-8H2,1-2H3", "smiles": "O(C1=CC=C(C=C1)CCOC)C"}, {"compound_id": 3442370, "pref_name": "O,O-DIMETHYL(4-CHLOROPHENOXYACETOXY)(THIEN-2-YL)METHYLPHOSPHONATE ", "inchikey": "HSWULVFVABULLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClO6PS/c1-19-23(18,20-2)15(13-4-3-9-24-13)22-14(17)10-21-12-7-5-11(16)6-8-12/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1)c2cccs2"}, {"compound_id": 3434700, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-((3-(4-(TRIFLUOROMETHYL)PHENYL)-1,2,4-OXADIAZOL-5-YL)METHYLAMINO)ACRYLATE", "inchikey": "TVGIEEDEGHUKIB-SAPNQHFASA-N", "inchi": "InChI=1S/C19H19F3N4O4S/c1-3-28-8-9-29-18(27)14(10-23)17(31-2)24-11-15-25-16(26-30-15)12-4-6-13(7-5-12)19(20,21)22/h4-7,24H,3,8-9,11H2,1-2H3/b17-14+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(n1)c2ccc(cc2)C(F)(F)F)\\SC)\\C#N"}, {"compound_id": 2321860, "pref_name": "TRICLOCARBAN", "inchikey": "ICUTUKXCWQYESQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)", "smiles": "O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3432439, "pref_name": "NEOCYCLOMORUSIN", "inchikey": "BKIVBOLDWRIFMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24O7/c1-24(2)8-7-14-18(32-24)11-16(27)20-21(28)15-10-19(25(3,4)29)30-17-9-12(26)5-6-13(17)22(15)31-23(14)20/h5-9,11,19,26-27,29H,10H2,1-4H3", "smiles": "CC(C)(O)C1CC2=C(Oc3c4C=CC(C)(C)Oc4cc(O)c3C2=O)c5ccc(O)cc5O1"}, {"compound_id": 3441231, "pref_name": "ETHYL 5-(3-(4-BROMOPHENYL)THIOUREIDO)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "ZXXWFOKUAAHWOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13BrN4O2S/c1-2-20-12(19)10-7-15-18-11(10)17-13(21)16-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H3,15,16,17,18,21)", "smiles": "CCOC(=O)c1cn[nH]c1NC(=S)Nc2ccc(Br)cc2"}, {"compound_id": 3226523, "pref_name": "3-[[4-[(6,7-DICHLOROBENZOTHIAZOL-2-YL)AZO]PHENYL](3-PHENYLPROPYL)AMINO]PROPIONONITRILE", "inchikey": "PSXCLXSGZXHCKH-UHFFFAOYSA-N", "inchi": "InChI=1/C25H21Cl2N5S/c26-21-13-14-22-24(23(21)27)33-25(29-22)31-30-19-9-11-20(12-10-19)32(17-5-15-28)16-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14H,4-5,8,16-17H2", "smiles": "N#CCCN(C1=CC=C(N=NC2=NC=3C=CC(Cl)=C(Cl)C3S2)C=C1)CCCC=4C=CC=CC4"}, {"compound_id": 3456543, "pref_name": "ETHYL 5-(N-(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YLCARBAMOYL)SULFAMOYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "SYZDABBSSKGMKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N7O7S/c1-5-27-9(21)7-6-14-20(2)8(7)28(23,24)19-11(22)15-10-16-12(25-3)18-13(17-10)26-4/h6H,5H2,1-4H3,(H2,15,16,17,18,19,22)", "smiles": "CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)nc(OC)n2"}, {"compound_id": 3209058, "pref_name": "BUTYL DECYL PHTHALATE", "inchikey": "NJMAFLHPUNGKOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34O4/c1-3-5-7-8-9-10-11-14-18-26-22(24)20-16-13-12-15-19(20)21(23)25-17-6-4-2/h12-13,15-16H,3-11,14,17-18H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCC"}, {"compound_id": 3441906, "pref_name": "2-TERT-BUTYL-5-METHYL-1,4-BENZOQUINONE", "inchikey": "QGICJTBKXZPCRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-7-5-10(13)8(6-9(7)12)11(2,3)4/h5-6H,1-4H3", "smiles": "CC1=CC(=O)C(=CC1=O)C(C)(C)C"}, {"compound_id": 3258647, "pref_name": "2H-PYRAN, 2-BUTYLTETRAHYDRO-6-METHYL-4-METHYLENE-", "inchikey": "XPOKALKENSYQGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-4-5-6-11-8-9(2)7-10(3)12-11/h10-11H,2,4-8H2,1,3H3", "smiles": "CCCCC1CC(=C)CC(C)O1"}, {"compound_id": 3240390, "pref_name": "5-ACETAMIDO-2-METHYLBENZENESULPHONYL CHLORIDE", "inchikey": "BCGUUSFEJVCVLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO3S/c1-6-3-4-8(11-7(2)12)5-9(6)15(10,13)14/h3-5H,1-2H3,(H,11,12)", "smiles": "CC(=O)Nc1ccc(C)c(c1)S(=O)(=O)Cl"}, {"compound_id": 3453125, "pref_name": "2-BROMO-5-METHOXY-N-[2-(4-NITROPHENYL)-4-OXO-1,3-THIAZOLIDIN-3-YL]BENZAMIDE", "inchikey": "IGSVNFUFGBDQGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrN3O5S/c1-26-12-6-7-14(18)13(8-12)16(23)19-20-15(22)9-27-17(20)10-2-4-11(5-3-10)21(24)25/h2-8,17H,9H2,1H3,(H,19,23)", "smiles": "COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3236768, "pref_name": "TIMIRDINE", "inchikey": "YYPCUGJKDYEIHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN3S/c10-6-1-2-8(7(11)5-6)13-3-4-14-9(13)12/h1-2,5,12H,3-4,11H2", "smiles": "Nc1cc(Cl)ccc1N2CCSC2=N"}, {"compound_id": 3209126, "pref_name": "1,5-PENTANEDITHIOL", "inchikey": "KMTUBAIXCBHPIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12S2/c6-4-2-1-3-5-7/h6-7H,1-5H2", "smiles": "SCCCCCS"}, {"compound_id": 3222086, "pref_name": "3-((1-OXOALLYL)OXY)-2,2-BIS(((1-OXOALLYL)OXY)METHYL)PROPYL 10,16-DIOXO-13,13-BIS(((1-OXOALLYL)OXY)METHYL)-11,15-DIOXA-2,9-DIAZAOCTADEC-17-ENOATE", "inchikey": "DBGWIQIRISZFSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H48N2O16/c1-7-27(39)47-19-35(20-48-28(40)8-2,21-49-29(41)9-3)25-53-33(45)37-17-15-13-14-16-18-38-34(46)54-26-36(22-50-30(42)10-4,23-51-31(43)11-5)24-52-32(44)12-6/h7-12H,1-6,13-26H2,(H,37,45)(H,38,46)", "smiles": "C=CC(=O)OCC(COC(=O)NCCCCCCNC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3202868, "pref_name": "PENTAPIPERIDE", "inchikey": "UKQYEYCQIQBHBC-UHFFFAOYNA-N", "inchi": "InChI=1S/C18H27NO2/c1-4-14(2)17(15-8-6-5-7-9-15)18(20)21-16-10-12-19(3)13-11-16/h5-9,14,16-17H,4,10-13H2,1-3H3/t14-,17-/m1/s1", "smiles": "CCC(C)C(C(=O)OC1CCN(C)CC1)c1ccccc1"}, {"compound_id": 3196331, "pref_name": "XANTHURENIC ACID 8-O-SULFATE", "inchikey": "FNGKEPQCRRMUOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO7S/c12-7-4-6(10(13)14)11-9-5(7)2-1-3-8(9)18-19(15,16)17/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)", "smiles": "c1cc2c(cc(C(=O)O)nc2c(c1)OS(=O)(=O)O)O"}, {"compound_id": 3248529, "pref_name": "3-[3-[3-(7-HYDROXY-5,6,7,8-TETRAHYDRO-1,8-NAPHTHYRIDIN-2-YL)PROPYL]-2-OXOIMIDAZOLIDIN-1-YL]-3-(6-OXO-1H-PYRIDIN-3-YL)PROPANOIC ACID", "inchikey": "ZXYRSIGZWPBVIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N5O5/c28-18-7-5-15(13-23-18)17(12-20(30)31)27-11-10-26(22(27)32)9-1-2-16-6-3-14-4-8-19(29)25-21(14)24-16/h3,5-7,13,17,19,29H,1-2,4,8-12H2,(H,23,28)(H,24,25)(H,30,31)", "smiles": "C(Cc1ccc2CCC(Nc2n1)O)CN1CCN(C(CC(=O)O)c2ccc(nc2)O)C1=O"}, {"compound_id": 3204416, "pref_name": "2,4-DICHLOROQUINAZOLINE", "inchikey": "TUQSVSYUEBNNKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H", "smiles": "Clc1nc(Cl)c2ccccc2n1"}, {"compound_id": 3251666, "pref_name": "2-[[4-[BENZYLMETHYLAMINO]PHENYL]AZO]-3-METHYLTHIAZOLIUM METHYL SULPHATE", "inchikey": "YVGRPKSEOSMEMN-UHFFFAOYSA-M", "inchi": "InChI=1/C18H19N4S.CH4O4S/c1-21-12-13-23-18(21)20-19-16-8-10-17(11-9-16)22(2)14-15-6-4-3-5-7-15;1-5-6(2,3)4/h3-13H,14H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=S(=O)([O-])OC.N(=NC=1SC=C[N+]1C)C2=CC=C(C=C2)N(C)CC=3C=CC=CC3"}, {"compound_id": 3212261, "pref_name": "PHENYLACETOXYTROPANE", "inchikey": "DCINQANYMBYYCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO2/c1-17-13-7-8-14(17)11-15(10-13)19-16(18)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3", "smiles": "[H]C12CCC([H])(CC(C1)OC(=O)CC1=CC=CC=C1)N2C"}, {"compound_id": 3250872, "pref_name": "1,3-DIETHYL-2-FLUOROBENZENE", "inchikey": "BJINCTYPVIJQPO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13F/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4H2,1-2H3", "smiles": "FC=1C(=CC=CC1CC)CC"}, {"compound_id": 3202988, "pref_name": "RANITIDINE TP 35", "inchikey": "UVYOJOLPDPMHBJ-SNAWJCMRSA-N", "inchi": "InChI=1S/C5H11N3O2/c1-3-7-5(6-2)4-8(9)10/h4,6-7H,3H2,1-2H3/b5-4+", "smiles": "CCNC(NC)=C[N+]([O-])=O"}, {"compound_id": 3197808, "pref_name": "4-OCTYLPYROCATECHOL", "inchikey": "JHMFYGCCBMZPFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-12-9-10-13(15)14(16)11-12/h9-11,15-16H,2-8H2,1H3", "smiles": "CCCCCCCCc1cc(O)c(O)cc1"}, {"compound_id": 3220112, "pref_name": "[4-AMMONIO-2-HYDROXYPHENYL]AMMONIUM SULPHATE", "inchikey": "MPMFUCQQUZSXHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8N2O.H2O4S/c7-4-1-2-5(8)6(9)3-4;1-5(2,3)4/h1-3,9H,7-8H2;(H2,1,2,3,4)", "smiles": "O=S(=O)([O-])[O-].OC1=CC(=CC=C1[NH3+])[NH3+]"}, {"compound_id": 3458042, "pref_name": "(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,56S,59S)-32-((1H-INDOL-3-YL)METHYL)-59-(((9H-FLUOREN-9-YL)METHOXY)CARBONYLAMINO)-50-(2-AMINO-2-OXOETHYL)-2,11,26-TRIS(4-AMINOBUTYL)-20-BENZYL-17,38-DI-SEC-BUTYL-5,14-BIS(3-GUANIDINOPROPYL)-47,56-BIS(4-HYDROXYBENZYL)-44-((R)-1-HYDROXYETHYL)-8-ISOBUTYL-29-ISOPROPYL-23,35,41,53,53-PENTAMETHYL-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-NONADECAOXO-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-NONADECAAZADOHEXACONTANE-1,62-DIOIC ACID", "inchikey": "FZXWZOAVODLPTF-PEENLWQOSA-N", "inchi": "InChI=1S/C132H193N31O29/c1-15-72(7)106(160-111(172)76(11)146-126(187)108(77(12)164)162-120(181)99(64-79-47-51-82(165)52-48-79)155-118(179)102(67-103(136)167)157-128(190)132(13,14)163-122(183)100(65-80-49-53-83(166)54-50-80)156-116(177)95(55-56-104(168)169)158-131(191)192-69-89-87-39-22-20-37-85(87)86-38-21-23-40-88(86)89)124(185)145-75(10)110(171)153-101(66-81-68-143-90-41-25-24-36-84(81)90)121(182)159-105(71(5)6)123(184)149-91(42-26-29-57-133)112(173)144-74(9)109(170)152-98(63-78-34-18-17-19-35-78)119(180)161-107(73(8)16-2)125(186)150-94(46-33-61-142-130(139)140)113(174)147-92(43-27-30-58-134)115(176)154-97(62-70(3)4)117(178)148-93(45-32-60-141-129(137)138)114(175)151-96(127(188)189)44-28-31-59-135/h17-25,34-41,47-54,68,70-77,89,91-102,105-108,143,164-166H,15-16,26-33,42-46,55-67,69,133-135H2,1-14H3,(H2,136,167)(H,144,173)(H,145,185)(H,146,187)(H,147,174)(H,148,178)(H,149,184)(H,150,186)(H,151,175)(H,152,170)(H,153,171)(H,154,176)(H,155,179)(H,156,177)(H,157,190)(H,158,191)(H,159,182)(H,160,172)(H,161,180)(H,162,181)(H,163,183)(H,168,169)(H,188,189)(H4,137,138,141)(H4,139,140,142)/t72-,73-,74-,75-,76-,77+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,105-,106-,107-,108-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)N)NC(=O)C(C)(C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC3c4ccccc4c5ccccc35)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc6c[nH]c7ccccc67)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc8ccccc8)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O"}, {"compound_id": 3210182, "pref_name": "O,O-DIETHYL O-,8,9,10-TETRAHYDRO-6-OXO-BENZO(C)CHROMEN-3-YL PHOSPHOROTHIOATE", "inchikey": "NSMRHYDOKZAMKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21O5PS/c1-3-19-23(24,20-4-2)22-12-9-10-14-13-7-5-6-8-15(13)17(18)21-16(14)11-12/h9-11H,3-8H2,1-2H3", "smiles": "CCO[P](=S)(OCC)Oc1ccc2C3=C(CCCC3)C(=O)Oc2c1"}, {"compound_id": 3193285, "pref_name": "1,2,3-TRIMETHYLINDENE", "inchikey": "NPXPQDMZVKFLKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14/c1-8-9(2)11-6-4-5-7-12(11)10(8)3/h4-7,9H,1-3H3", "smiles": "CC1C(C)=C(C)c2ccccc12"}, {"compound_id": 3224927, "pref_name": "SAPONARIOSIDE M", "inchikey": "DSOVPWHTAYTWNB-QCXFXHAHSA-N", "smiles": "C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)(C)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O"}, {"compound_id": 3202644, "pref_name": "4-BUTYLPHENYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "IMVRRGAJJGEOEA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N2O4S/c1-2-3-5-14-8-10-15(11-9-14)26-27(24,25)19-7-4-6-17-16(19)12-13-18(22-21)20(17)23/h4,6-13H,2-3,5H2,1H3", "smiles": "[N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OC3=CC=C(C=C3)CCCC)C1=O"}, {"compound_id": 3202445, "pref_name": "6-(2-CHLOROPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "RDRNLYCDZBVQKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN5/c10-6-4-2-1-3-5(6)7-13-8(11)15-9(12)14-7/h1-4H,(H4,11,12,13,14,15)", "smiles": "Nc1nc(nc(N)n1)c1c(Cl)cccc1"}, {"compound_id": 3241027, "pref_name": "2,6-DIBROMO-3-METHYL-4-NITROANISOLE", "inchikey": "RBAJFFLBHVZCDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Br2NO3/c1-4-6(11(12)13)3-5(9)8(14-2)7(4)10/h3H,1-2H3", "smiles": "COc1c(Br)cc(c(C)c1Br)N(=O)=O"}, {"compound_id": 3237218, "pref_name": "8-HYDROXY-3,6,9-TRIMETHYLIDENE-2-OXODODECAHYDROAZULENO[4,5-B]FURAN-4-YL 2-(HYDROXYMETHYL)PROP-2-ENOATE (CYNAROPICRIN)", "inchikey": "KHSCYOFDKADJDJ-NQLMQOPMSA-N", "inchi": "InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1", "smiles": "C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO"}, {"compound_id": 2322031, "pref_name": "BROXURIDINE", "inchikey": "WOVKYSAHUYNSMH-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1", "smiles": "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br"}, {"compound_id": 3206509, "pref_name": "PHOSGENE", "inchikey": "YGYAWVDWMABLBF-UHFFFAOYSA-N", "inchi": "InChI=1S/CCl2O/c2-1(3)4", "smiles": "ClC(Cl)=O"}, {"compound_id": 3256614, "pref_name": "2-CHLOROETHYL METHACRYLATE", "inchikey": "GPOGMJLHWQHEGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9ClO2/c1-5(2)6(8)9-4-3-7/h1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCCCl"}, {"compound_id": 3243775, "pref_name": "TAK-603", "inchikey": "CLQRMSBSMHXMMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N4O6/c1-6-35-25(30)24-18(12-29-14-26-13-27-29)28-17-11-22(34-5)21(33-4)10-16(17)23(24)15-7-8-19(31-2)20(9-15)32-3/h7-11,13-14H,6,12H2,1-5H3", "smiles": "CCOC(=O)c1c(Cn2cncn2)nc3cc(OC)c(OC)cc3c1c4ccc(OC)c(OC)c4"}, {"compound_id": 2127856, "pref_name": "PITAVASTATIN", "inchikey": "VGYFMXBACGZSIL-MCBHFWOFSA-N", "inchi": "InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1", "smiles": "O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1"}, {"compound_id": 3231725, "pref_name": "MAGNESIUM SILICATE (MG(SIO3))", "inchikey": "FKHIFSZMMVMEQY-UHFFFAOYSA-N", "inchi": "InChI=1S/Mg.O3Si/c;1-4(2)3/q+2;-2", "smiles": "[Mg+2].[O-][Si](=O)[O-]"}, {"compound_id": 3437045, "pref_name": "7H-7-ETHOXY-6-PHENYL-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "WHSAOXFDGUYFEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4OS/c1-2-17-11-10(9-6-4-3-5-7-9)15-16-8-13-14-12(16)18-11/h3-8,11H,2H2,1H3", "smiles": "CCOC1Sc2nncn2N=C1c3ccccc3"}, {"compound_id": 3434559, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-1-(4-HYDROXYPHENYL)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "DZYILVYHPRZSDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27FN4O3S/c1-15-8-11-19(14-21(15)26)30(25(33)22-16(2)34-29-28-22)23(17-9-12-20(31)13-10-17)24(32)27-18-6-4-3-5-7-18/h8-14,18,23,31H,3-7H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccc(O)cc3)C(=O)c4nnsc4C"}, {"compound_id": 3247124, "pref_name": "NONOXYNOL-4", "inchikey": "XXSIKMDLPWYFIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H40O5/c1-2-3-4-5-6-7-8-11-22-12-9-10-13-23(22)28-21-20-27-19-18-26-17-16-25-15-14-24/h9-10,12-13,24H,2-8,11,14-21H2,1H3", "smiles": "CCCCCCCCCc1ccccc1OCCOCCOCCOCCO"}, {"compound_id": 3229236, "pref_name": "4-NITRO-1-NAPHTHOL", "inchikey": "AUIRNGLMBHIITH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,12H", "smiles": "Oc1ccc(c2ccccc12)[N+](=O)[O-]"}, {"compound_id": 3214764, "pref_name": "P-(1-(P-PENTYLPHENYL)VINYL)ANISOLE", "inchikey": "DFONJTXPBZHBAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O/c1-4-5-6-7-17-8-10-18(11-9-17)16(2)19-12-14-20(21-3)15-13-19/h8-15H,2,4-7H2,1,3H3", "smiles": 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"pref_name": "2-(3-BENZYL-6-METHYL-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YLTHIO)-N-(1,3-DIOXOISOINDOLIN-2-YL)ACETAMIDE", "inchikey": "MVHBTIMDUXEAOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N4O4S/c1-16-11-12-21-20(13-16)23(32)29(14-17-7-3-2-4-8-17)26(27-21)35-15-22(31)28-30-24(33)18-9-5-6-10-19(18)25(30)34/h2-13H,14-15H2,1H3,(H,28,31)", "smiles": "Cc1ccc2N=C(SCC(=O)NN3C(=O)c4ccccc4C3=O)N(Cc5ccccc5)C(=O)c2c1"}, {"compound_id": 3257829, "pref_name": "AGROSTEMMASAPONINE 2", "inchikey": "IEOHGLGGEBMWQW-NBTYGUIOSA-N", "inchi": "InChI=1S/C71H110O36/c1-26(75)28-22-94-63(55(38(28)78)105-62-50(90)53(103-60-47(87)43(83)41(81)33(20-72)98-60)51(27(2)97-62)101-58-45(85)39(79)31(76)23-95-58)107-65(93)71-17-15-66(3,4)19-30(71)29-9-10-36-67(5)13-12-37(68(6,25-74)35(67)11-14-70(36,8)69(29,7)16-18-71)100-64-56(106-61-48(88)44(84)42(82)34(21-73)99-61)52(49(89)54(104-64)57(91)92)102-59-46(86)40(80)32(77)24-96-59/h9,25,27-28,30-56,58-64,72-73,76-90H,10-24H2,1-8H3,(H,91,92)/t27?,28?,30-,31?,32?,33?,34?,35+,36+,37-,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,58?,59?,60?,61?,62?,63?,64?,67-,68-,69+,70+,71-/m0/s1", "smiles": "O([C@@H]1[C@]([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)[C@H]3[C@](CC4)(C(=O)OC4C(C(C(CO4)C(=O)C)O)OC4C(C(C(C(O4)C)OC4C(C(C(CO4)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)CCC(C3)(C)C)C)(CC2)C)(CC1)C)(C=O)C)C1C(C(C(C(O1)C(=O)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O"}, {"compound_id": 3449030, "pref_name": "1-CINNAMYL-3-((2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "IZTBJFHZCNUHHX-XBXARRHUSA-N", "inchi": "InChI=1S/C23H25NO4/c25-22(18-10-11-20-21(16-18)28-15-14-27-20)19-9-5-13-24(23(19)26)12-4-8-17-6-2-1-3-7-17/h1-4,6-8,10-11,16,19,22,25H,5,9,12-15H2/b8-4+", "smiles": "OC(C1CCCN(C\\C=C\\c2ccccc2)C1=O)c3ccc4OCCOc4c3"}, {"compound_id": 3437350, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])-3-[N-{(3-CHLORO-2-OXO-4-(4-METHOXY PHENYL)AZETIDINE-1-YL)AMINO}CARBONYL]QUINOLINE", "inchikey": "GOVGUBPSAUTQQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18Cl2N4O4/c1-11-9-17(25)28-16-8-7-14-20(18(11)16)27-10-15(22(14)31)23(32)29-30-21(19(26)24(30)33)12-3-5-13(34-2)6-4-12/h3-10,19,21H,1-2H3,(H,27,31)(H,29,32)", "smiles": "COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)C3=CNc4c(ccc5nc(Cl)cc(C)c45)C3=O"}, {"compound_id": 3239227, "pref_name": "BENZENE, (TRANS-4-PROPYLCYCLOHEXYL)-", "inchikey": "PWGUTKLGUISGAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22/c1-2-6-13-9-11-15(12-10-13)14-7-4-3-5-8-14/h3-5,7-8,13,15H,2,6,9-12H2,1H3", "smiles": "CCCC1CCC(CC1)c1ccccc1"}, {"compound_id": 3433113, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-1-(3-NITROPHENYL)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "PGIZVQRDBPJTKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26FN5O4S/c1-15-11-12-19(14-21(15)26)30(25(33)23-16(2)28-29-36-23)22(17-7-6-10-20(13-17)31(34)35)24(32)27-18-8-4-3-5-9-18/h6-7,10-14,18,22H,3-5,8-9H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3cccc(c3)[N+](=O)[O-])C(=O)c4snnc4C"}, {"compound_id": 3438787, "pref_name": "(S)-1-((S)-2-((S)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-PENTYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "JMMMLKBMXVFAAW-ILXRZTDVSA-N", "inchi": "InChI=1S/C18H32FN3O4/c1-3-5-7-11-20-16(23)14-10-8-12-22(14)18(25)13(9-6-4-2)15(19)17(24)21-26/h13-15,26H,3-12H2,1-2H3,(H,20,23)(H,21,24)/t13-,14+,15+/m1/s1", "smiles": "CCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)[C@H](F)C(=O)NO"}, {"compound_id": 3223796, "pref_name": "BIS(2-HYDROXYETHYL) 5-NITROISOPHTHALATE", "inchikey": "DVVHFUKYLNIPIH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13NO8/c14-1-3-20-11(16)8-5-9(12(17)21-4-2-15)7-10(6-8)13(18)19/h5-7,14-15H,1-4H2", "smiles": "O=C(OCCO)C=1C=C(C=C(C1)[N+](=O)[O-])C(=O)OCCO"}, {"compound_id": 3217898, "pref_name": "2-CHLOROMERCURI-4-NITROPHENOL", "inchikey": "VIMWCINSBRXAQH-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H4NO3.ClH.Hg/c8-6-3-1-5(2-4-6)7(9)10;;/h1-3,8H;1H;/q;;+1/p-1", "smiles": "Oc1ccc(cc1[Hg]Cl)[N+]([O-])=O"}, {"compound_id": 3437691, "pref_name": "6-[(5-METHYL-1H-BENZO[D]IMIDAZOL-2-YL THIO)METHYL]-N2-P-TOLYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "RKGXAMJOOCBASX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N7S/c1-11-3-6-13(7-4-11)21-18-25-16(24-17(20)26-18)10-27-19-22-14-8-5-12(2)9-15(14)23-19/h3-9H,10H2,1-2H3,(H,22,23)(H3,20,21,24,25,26)", "smiles": "Cc1ccc(Nc2nc(N)nc(CSc3nc4cc(C)ccc4[nH]3)n2)cc1"}, {"compound_id": 3436941, "pref_name": "ETHYL 1-(4-METHYLPHENYL)-5-PHENYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "RDONVHMVHPGIPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2/c1-3-23-19(22)17-13-20-21(16-11-9-14(2)10-12-16)18(17)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3", "smiles": "CCOC(=O)c1cnn(c2ccc(C)cc2)c1c3ccccc3"}, {"compound_id": 3434680, "pref_name": "N-(1-(4-FLUOROBUTYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "OFCBDEXWENUKAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13FN4O2/c8-3-1-2-5-11-6-4-9-7(11)10-12(13)14/h1-6H2,(H,9,10)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1CCCCF"}, {"compound_id": 3255535, "pref_name": "10-[3-(DIMETHYLAMINO)-2-METHYLPROPYL]-10H-PHENOTHIAZINE-2-CARBONITRILE (CYAMEMAZINE)", "inchikey": "SLFGIOIONGJGRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3", "smiles": "CC(CN(C)C)CN1c2ccccc2Sc2ccc(cc12)C#N"}, {"compound_id": 3438404, "pref_name": "6-CHLORO-N2,N4-BIS(4-NITROPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "KUZIGUJCUPMCRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClN7O4/c16-13-19-14(17-9-1-5-11(6-2-9)22(24)25)21-15(20-13)18-10-3-7-12(8-4-10)23(26)27/h1-8H,(H2,17,18,19,20,21)", "smiles": "[O-][N+](=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(cc3)[N+](=O)[O-])n2)cc1"}, {"compound_id": 3442101, "pref_name": "(E)-METHYL 2-(2-(((Z)-AMINO(3,5-BIS(TRIFLUOROMETHYL)PHENYL)METHYLENEAMINOOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "KDASXZYJFRTQCZ-GZTJUZNOSA-N", "inchi": "InChI=1S/C21H18F6N2O4/c1-31-11-17(19(30)32-2)16-6-4-3-5-12(16)10-33-29-18(28)13-7-14(20(22,23)24)9-15(8-13)21(25,26)27/h3-9,11H,10H2,1-2H3,(H2,28,29)/b17-11+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/N)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3222685, "pref_name": "DIBENZO-P-DIOXIN", "inchikey": "NFBOHOGPQUYFRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H", "smiles": "O1c2c(Oc3c1cccc3)cccc2"}, {"compound_id": 3460950, "pref_name": "3-ANHYDRO-6-EPI-OPHIOBOLIN A", "inchikey": "MDYSLOGZXCWLSL-MUKMEUIDSA-N", "inchi": "InChI=1S/C25H34O3/c1-15(2)10-19-12-17(4)25(28-19)9-8-24(5)13-20-16(3)11-21(27)23(20)18(14-26)6-7-22(24)25/h6,10-11,14,17,19-20,22-23H,7-9,12-13H2,1-5H3/b18-6-/t17-,19-,20+,22+,23-,24+,25-/m0/s1", "smiles": "C[C@H]1C[C@@H](O[C@@]12CC[C@]3(C)C[C@H]4[C@@H](C(=O)C=C4C)\\C(=C/C[C@@H]23)\\C=O)C=C(C)C"}, {"compound_id": 3243808, "pref_name": "2,2\u2032-ANHYDROURIDINE", "inchikey": "UUGITDASWNOAGG-CCXZUQQUSA-N", "inchi": "InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1", "smiles": "O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12"}, {"compound_id": 3451555, "pref_name": "4-(8-CYANO-7-(3,4-DIMETHOXYPHENYL)-3-OXO-2,3-DIHYDRO-[1,2,4]TRIAZOLO[4,3-C]PYRIMIDIN-5-YLAMINO)BENZENESULFONAMIDE", "inchikey": "GRXNEPUILZGQCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N7O5S/c1-31-15-8-3-11(9-16(15)32-2)17-14(10-21)18-25-26-20(28)27(18)19(24-17)23-12-4-6-13(7-5-12)33(22,29)30/h3-9H,1-2H3,(H,23,24)(H,26,28)(H2,22,29,30)", "smiles": "COc1ccc(cc1OC)C2=C(C#N)C3=NNC(=O)N3C(=N2)Nc4ccc(cc4)S(=O)(=O)N"}, {"compound_id": 3452012, "pref_name": "(S)-4-(5-(2-HYDROXYPHENYL)-3-(3-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "CLXFCGPAKBVJNW-FQEVSTJZSA-N", "inchi": "InChI=1S/C21H19N3O4S/c22-29(27,28)17-10-8-15(9-11-17)24-20(18-6-1-2-7-21(18)26)13-19(23-24)14-4-3-5-16(25)12-14/h1-12,20,25-26H,13H2,(H2,22,27,28)/t20-/m0/s1", "smiles": "NS(=O)(=O)c1ccc(cc1)N2N=C(C[C@H]2c3ccccc3O)c4cccc(O)c4"}, {"compound_id": 3202703, "pref_name": "3,5-DIETHYL-2-METHYLPYRIDINE", "inchikey": "WASCMEVCLVQFDN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15N/c1-4-9-6-10(5-2)8(3)11-7-9/h6-7H,4-5H2,1-3H3", "smiles": "N=1C=C(C=C(C1C)CC)CC"}, {"compound_id": 3455888, "pref_name": "(E)-N-METHOXY-2-(4-METHYLTHIOPHEN-2-YLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "GDAVGUXULZOBIF-KPKJPENVSA-N", "inchi": "InChI=1S/C9H9N3O2S/c1-6-3-8(15-5-6)11-9(13)7(4-10)12-14-2/h3,5H,1-2H3,(H,11,13)/b12-7+", "smiles": "CO\\N=C(/C#N)\\C(=O)Nc1cc(C)cs1"}, {"compound_id": 3241048, "pref_name": "41-(4-NONYLPHENOXY)-3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTAN-1-OL", "inchikey": "FVJPEAADAOKTOQ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3255719, "pref_name": "N-(2-(2-CHLOROBENZOYL)-4-NITROPHENYL)-P-TOLUENESULPHONAMIDE", "inchikey": "ODXRHTZAUULMID-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN2O5S/c1-13-6-9-15(10-7-13)29(27,28)22-19-11-8-14(23(25)26)12-17(19)20(24)16-4-2-3-5-18(16)21/h2-12,22H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1c(cc(cc1)[N+](=O)[O-])C(=O)c1c(Cl)cccc1"}, {"compound_id": 3224271, "pref_name": "4-(OCTADECYLAMINO)-4-OXO-2-SULFOBUTANOIC ACID", "inchikey": "KVQVUCIQVFGPMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H43NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29/h20H,2-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29)", "smiles": "[Na+].[Na+].CCCCCCCCCCCCCCCCCCNC(=O)CC(C([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3238933, "pref_name": "ANTIMONY TRICHLORIDE", "inchikey": "ONBWKRXCQZVOEZ-UHFFFAOYSA-K", "inchi": "InChI=1/3ClH.Sb.3H/h3*1H;;;;/q;;;+3;;;/p-3/r3ClH.H3Sb/h3*1H;1H3/q;;;+3/p-3", "smiles": "[Cl-].[Cl-].[Cl-].[SbH3+3]"}, {"compound_id": 2124980, "pref_name": "PILOCARPINE HYDROCHLORIDE", "inchikey": "RNAICSBVACLLGM-GNAZCLTHSA-N", "inchi": "InChI=1S/C11H16N2O2.ClH/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;/h5,7-8,10H,3-4,6H2,1-2H3;1H/t8-,10-;/m0./s1", "smiles": "CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl"}, {"compound_id": 3236289, "pref_name": "ALIFLURANE", "inchikey": "LZKANMYVPJZLEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClF4O/c1-10-4(9)2(5,6)3(4,7)8/h1H3", "smiles": "COC1(F)C(F)(F)C1(F)Cl"}, {"compound_id": 3239010, "pref_name": "N,N'-(IMINODIETHANE-1,2-DIYL)DISTEARAMIDE", "inchikey": "XFRHMVNVCKLHSW-UHFFFAOYSA-N", "inchi": "InChI=1/C40H81N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)42-37-35-41-36-38-43-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41H,3-38H2,1-2H3,(H,42,44)(H,43,45)", "smiles": "O=C(NCCNCCNC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3210285, "pref_name": "EMBELIN", "inchikey": "IRSFLDGTOHBADP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3", "smiles": "CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O"}, {"compound_id": 3221878, "pref_name": "5-FLUORO-2-METHYLBENZOPHENONE", "inchikey": "GNXJPRNYERGDKD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11FO/c1-10-7-8-12(15)9-13(10)14(16)11-5-3-2-4-6-11/h2-9H,1H3", "smiles": "O=C(C=1C=CC=CC1)C2=CC(F)=CC=C2C"}, {"compound_id": 3428463, "pref_name": "N-{4-BROMO-3-[3-BUTYL-4-(3-CHLORO-2'-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-PHENYL}-PROPIONAMIDE ", "inchikey": "ZKJPLGJFGCDALG-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H37BrClN5O6S/c1-6-8-13-29-37-40(27-19-23(16-17-25(27)34)36-30(41)7-2)32(43)39(29)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,36,41)(H,38,42)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2Cl)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CC)ccc4Br"}, {"compound_id": 3239327, "pref_name": "6-CHLORO-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "FVFVNNKYKYZTJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)", "smiles": "c1(nc(nc(n1)Cl)N)N"}, {"compound_id": 3235385, "pref_name": "NAPHTHALENE, HEXADECYL-", "inchikey": "IJAFYYIBMJSQLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H40/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-21-18-22-25-20-16-17-23-26(24)25/h16-18,20-23H,2-15,19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCC1=C2C=CC=CC2=CC=C1"}, {"compound_id": 3442975, "pref_name": "METHYL 2-(5-(4-HYDROXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "MQXAKQCBYIQNQF-UXBLZVDNSA-N", "inchi": "InChI=1S/C13H11NO5S/c1-19-11(16)7-14-12(17)10(20-13(14)18)6-8-2-4-9(15)5-3-8/h2-6,15H,7H2,1H3/b10-6+", "smiles": "COC(=O)CN1C(=O)S\\C(=C\\c2ccc(O)cc2)\\C1=O"}, {"compound_id": 3441147, "pref_name": "PACHYELASIDE-A", "inchikey": "IYKPELJBFODWHJ-FWMZTCOGSA-N", "inchi": "InChI=1S/C63H94O25/c1-58(2)23-31-30-14-15-37-60(5)19-18-38(59(3,4)36(60)17-20-62(37,7)61(30,6)21-22-63(31,57(78)79)24-39(58)84-40(68)16-13-29-11-9-8-10-12-29)85-55-51(46(74)42(70)33(26-65)82-55)88-54-49(77)50(44(72)35(28-67)81-54)86-56-52(47(75)43(71)34(27-66)83-56)87-53-48(76)45(73)41(69)32(25-64)80-53/h8-14,16,31-39,41-56,64-67,69-77H,15,17-28H2,1-7H3,(H,78,79)/b16-13+/t31-,32+,33+,34+,35+,36-,37+,38-,39-,41+,42+,43+,44+,45-,46-,47-,48+,49+,50-,51+,52+,53-,54-,55-,56-,60-,61+,62+,63+/m0/s1", "smiles": "CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]7O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C[C@@H]1OC(=O)\\C=C\\c%10ccccc%10)C(=O)O"}, {"compound_id": 3195059, "pref_name": "5-(DIISOPROPYLAMINO)-2-[[4-(DIMETHYLAMINO)PHENYL]AZO]-3-METHYL-1,3,4-THIADIAZOLIUM ACETATE", "inchikey": "IZQNFRQIJJQVDE-UHFFFAOYSA-M", "inchi": "InChI=1/C17H27N6S.C2H4O2/c1-12(2)23(13(3)4)17-20-22(7)16(24-17)19-18-14-8-10-15(11-9-14)21(5)6;1-2(3)4/h8-13H,1-7H3;1H3,(H,3,4)/q+1;/p-1", "smiles": "C[n+]2nc(sc2N=Nc1ccc(cc1)N(C)C)N(C(C)C)C(C)C.[O-]C(C)=O"}, {"compound_id": 3446528, "pref_name": "TRIETHYLENE GLYCOL DIBUTANOATE", "inchikey": "AJMJPGWUPHIMKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O6/c1-3-5-13(15)19-11-9-17-7-8-18-10-12-20-14(16)6-4-2/h3-12H2,1-2H3", "smiles": "CCCC(=O)OCCOCCOCCOC(=O)CCC"}, {"compound_id": 3437767, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(PYRIDIN-3-YL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "UKDGKOJTJWRKER-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O7S/c1-3-30-19(25)17-15(13-7-5-9-21-11-13)24(23-27)16(14-8-6-10-22-12-14)18(32(17,28)29)20(26)31-4-2/h5-12,15-18H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2cccnc2)c3cccnc3"}, {"compound_id": 3448287, "pref_name": "5-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-3-METHYL-1,3,4-OXADIAZOLE-2-ONE", "inchikey": "CIJXCAOTDJNUBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN4O2/c1-4-5-6(10)7(13(2)11-5)8-12-14(3)9(15)16-8/h4H2,1-3H3", "smiles": "CCc1nn(C)c(C2=NN(C)C(=O)O2)c1Cl"}, {"compound_id": 3456214, "pref_name": "PYRIDIN-2-YL DIMETHYLCARBAMATE", "inchikey": "VKRNSAMDISDEFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-10(2)8(11)12-7-5-3-4-6-9-7/h3-6H,1-2H3", "smiles": "CN(C)C(=O)Oc1ccccn1"}, {"compound_id": 3219200, "pref_name": "3',4'-DIMETHOXY-2-(ISOPROPYLAMINO)BUTYROPHENONE", "inchikey": "GFERGFJYQBZYHH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H23NO3/c1-6-12(16-10(2)3)15(17)11-7-8-13(18-4)14(9-11)19-5/h7-10,12,16H,6H2,1-5H3", "smiles": "O=C(C1=CC=C(OC)C(OC)=C1)C(NC(C)C)CC"}, {"compound_id": 3446833, "pref_name": "4-CHLORO-BENZOIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER", "inchikey": "PMCPEVDDEWYYKJ-QUIJNWHWSA-N", "inchi": "InChI=1S/C33H23ClN2O7/c1-39-27-11-17(10-24-30(27)36-23-5-3-2-4-22(23)35-24)28-19-12-25-26(42-15-41-25)13-20(19)31(21-14-40-33(38)29(21)28)43-32(37)16-6-8-18(34)9-7-16/h2-13,21,28-29,31H,14-15H2,1H3/t21-,28+,29-,31+/m0/s1", "smiles": "COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](OC(=O)c6ccc(Cl)cc6)c7cc8OCOc8cc47"}, {"compound_id": 3256240, "pref_name": "M-(1-ETHYLPROPYL)PHENYL METHYLCARBAMATE", "inchikey": "SMSFWBAOKCZZBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-4-10(5-2)11-7-6-8-12(9-11)16-13(15)14-3/h6-10H,4-5H2,1-3H3,(H,14,15)", "smiles": "CCC(CC)c1cccc(OC(=O)NC)c1"}, {"compound_id": 3444753, "pref_name": "(13AS)-TERT-BUTYL 9-OXO-7-((TRIMETHYLSILYL)ETHYNYL)-11,12,13,13A-TETRAHYDRO-9H-BENZO[E]IMIDAZO[5,1-C]PYRROLO[1,2-A][1,4]DIAZEPINE-1-CARBOXYLATE", "inchikey": "FCBAIIQUIRAZRU-IBGZPJMESA-N", "inchi": "InChI=1S/C24H29N3O3Si/c1-24(2,3)30-23(29)20-21-19-8-7-12-26(19)22(28)17-14-16(11-13-31(4,5)6)9-10-18(17)27(21)15-25-20/h9-10,14-15,19H,7-8,12H2,1-6H3/t19-/m0/s1", "smiles": "CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(ccc24)C#C[Si](C)(C)C"}, {"compound_id": 3437412, "pref_name": "2-(4-CHLOROPHENYLIMINO)-5-(4-HYDROXYBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "KULAYVLSFHVERO-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H11ClN2O2S/c17-11-3-5-12(6-4-11)18-16-19-15(21)14(22-16)9-10-1-7-13(20)8-2-10/h1-9,20H,(H,18,19,21)/b14-9-", "smiles": "Oc1ccc(\\C=C\\2/S\\C(=N\\c3ccc(Cl)cc3)\\NC2=O)cc1"}, {"compound_id": 3433908, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2,6-DIMETHYL-4-(PERFLUOROPROPAN-2-YL)-PHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "UHUBYVHRNYLDBW-ZLRBELLISA-N", "inchi": "InChI=1S/C21H18ClF7N6O2/c1-11-7-14(19(23,20(24,25)26)21(27,28)29)8-12(2)16(11)32-33-18(35(36)37)17-30-5-6-34(17)10-13-3-4-15(22)31-9-13/h3-4,7-9,30H,5-6,10H2,1-2H3/b18-17+,33-32+", "smiles": "Cc1cc(cc(C)c1N=N\\C(=C/2\\NCCN2Cc3ccc(Cl)nc3)\\[N+](=O)[O-])C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3213410, "pref_name": "1-(3-CHLOROBENZYL)PIPERAZINE", "inchikey": "GSJXJZOWHSTWOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2", "smiles": "Clc1ccc(CN2CCNCC2)cc1"}, {"compound_id": 3216731, "pref_name": "BENZYL 1-[4-CYANO-4-(4-FLUOROPHENYL)CYCLOHEXYL]-3-METHYL-4-PHENYLPIPERIDINE-4-CARBOXYLATE", "inchikey": "NJDLNVYIGQXVCT-UHFFFAOYSA-N", "inchi": "InChI=1/C33H35FN2O2/c1-25-22-36(30-16-18-32(24-35,19-17-30)27-12-14-29(34)15-13-27)21-20-33(25,28-10-6-3-7-11-28)31(37)38-23-26-8-4-2-5-9-26/h2-15,25,30H,16-23H2,1H3", "smiles": "N#CC1(C2=CC=C(F)C=C2)CCC(N3CCC(C(=O)OCC=4C=CC=CC4)(C=5C=CC=CC5)C(C)C3)CC1"}, {"compound_id": 3207972, "pref_name": "ZOMEBAZAM", "inchikey": "BFWACMHTIVUWJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N4O2/c1-10-14-15(18(3)16-10)17(2)12(20)9-13(21)19(14)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3", "smiles": "Cn1nc(C)c2N(C(=O)CC(=O)N(C)c12)c3ccccc3"}, {"compound_id": 3445206, "pref_name": "N'-(2-CHLORO-7-METHYLQUINOLIN-3-YL)METHYLIDENE-4-HYDROXY-2H-1,2-BENZOTHIAZINE-3-CARBOHYDRAZIDE1,1-DIOXIDE", "inchikey": "UOTQVLXTPLCAIU-LSHDLFTRSA-N", "inchi": "InChI=1S/C20H15ClN4O4S/c1-11-6-7-12-9-13(19(21)23-15(12)8-11)10-22-24-20(27)17-18(26)14-4-2-3-5-16(14)30(28,29)25-17/h2-10,25-26H,1H3,(H,24,27)/b22-10+", "smiles": "Cc1ccc2cc(\\C=N\\NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)c(Cl)nc2c1"}, {"compound_id": 3246586, "pref_name": 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"InChI=1/C13H10N2/c14-10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H", "smiles": "N#CC(C1=NC=CC=C1)C=2C=CC=CC2"}, {"compound_id": 3260795, "pref_name": "KETORFANOL", "inchikey": "ORMBBVGVPWUEMQ-QKLQHJQFSA-N", "inchi": "InChI=1S/C20H25NO2/c22-15-6-7-16-17-10-14-2-1-3-18(23)19(14)20(16,11-15)8-9-21(17)12-13-4-5-13/h1-3,13,16-17,23H,4-12H2/t16-,17+,20-/m0/s1", "smiles": "Oc1cccc2C[C@@H]3[C@@H]4CCC(=O)C[C@]4(CCN3CC5CC5)c12"}, {"compound_id": 3248264, "pref_name": "EMBUSARTAN", "inchikey": "LYVGOAYMIAQLHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(33)34-2)14-23(32)31(19)15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-27-29-30-28-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,27,28,29,30)", "smiles": "CCCCC1=CC(=CC(=O)N1Cc2ccc(cc2F)c3ccccc3c4n[nH]nn4)C(=O)OC"}, {"compound_id": 3235828, "pref_name": "2,5-DIAMINO-4,6-DICHLOROPYRIMIDINE", "inchikey": "ZXWGHENZKVQKPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Cl2N4/c5-2-1(7)3(6)10-4(8)9-2/h7H2,(H2,8,9,10)", "smiles": 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"CCCCCCCCCCCCCCCC(=O)OC1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2OC1c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1"}, {"compound_id": 3249617, "pref_name": "2-ETHYLHEPTANOIC ACID", "inchikey": "DYWSVUBJGFTOQC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)", "smiles": "O=C(O)C(CC)CCCCC"}, {"compound_id": 3247463, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-METHOXY-", "inchikey": "RINYLKSNGRLNCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-9H,1H3", "smiles": "COc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3198024, "pref_name": "1,3-BENZENEDIOL, 4-(PHENYLMETHYL)-", "inchikey": "QVFIWTNWKHFVEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c14-12-7-6-11(13(15)9-12)8-10-4-2-1-3-5-10/h1-7,9,14-15H,8H2", "smiles": "Oc1cc(O)c(Cc2ccccc2)cc1"}, {"compound_id": 3428984, "pref_name": "7-ALLYL-8-METHYL-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULEN-1-ONE", "inchikey": "OYQVBYVHKBMZGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h3-6,10H,1,7-9H2,2H3,(H,15,18)", "smiles": "CC1CN2C(=O)Nc3cccc(CN1CC=C)c23"}, {"compound_id": 3428515, "pref_name": "[2-(4-BUTYL-4H-[1,2,4]TRIAZOL-3-YLSULFAMOYL)-4-CARBAMOYL-5-CHLORO-PHENYLSULFANYL]-ACETIC ACID ", "inchikey": "INQOHFWIGIKROH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN5O5S2/c1-2-3-4-21-8-18-19-15(21)20-28(25,26)12-5-9(14(17)24)10(16)6-11(12)27-7-13(22)23/h5-6,8H,2-4,7H2,1H3,(H2,17,24)(H,19,20)(H,22,23)", "smiles": "CCCCn1cnnc1NS(=O)(=O)c2cc(C(=O)N)c(Cl)cc2SCC(=O)O"}, {"compound_id": 3437154, "pref_name": "(E)-N-2-HYDROXYETHYL 3,4,5-TRIMETHOXYCINNAMAMIDE ", "inchikey": "ASJISPPWLSJQIS-SNAWJCMRSA-N", "inchi": "InChI=1S/C14H19NO5/c1-18-11-8-10(4-5-13(17)15-6-7-16)9-12(19-2)14(11)20-3/h4-5,8-9,16H,6-7H2,1-3H3,(H,15,17)/b5-4+", "smiles": "COc1cc(\\C=C\\C(=O)NCCO)cc(OC)c1OC"}, {"compound_id": 3244533, "pref_name": "NETICONAZOLE", "inchikey": "VWOIKFDZQQLJBJ-DTQAZKPQSA-N", "inchi": "InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+", "smiles": "CCCCCOc1ccccc1C(=C/SC)n2ccnc2"}, {"compound_id": 3447360, "pref_name": "DYSOXYLUMINS C", "inchikey": "HHDTUVNIZIWMMM-LAQKPKIXSA-N", "inchi": "InChI=1S/C42H56O18/c1-19(2)31(48)37(50)57-34-30(24-12-13-53-16-24)41(10)35(58-38(51)32(49)20(3)4)33(55-18-43)29(21(5)42(41)36(34)60-42)40(9)25(14-27(46)52-11)39(8,17-54-22(6)44)59-28(47)15-26(40)56-23(7)45/h12-13,16,18-20,25-26,29-36,48-49H,5,14-15,17H2,1-4,6-11H3/t25-,26-,29+,30-,31+,32+,33+,34+,35-,36+,39+,40+,41+,42+/m0/s1", "smiles": "COC(=O)C[C@H]1[C@@](C)(COC(=O)C)OC(=O)C[C@H](OC(=O)C)[C@]1(C)[C@H]2[C@@H](OC=O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]3(C)[C@H]([C@@H](OC(=O)[C@H](O)C(C)C)[C@H]4O[C@@]34C2=C)c5cocc5"}, {"compound_id": 3444515, "pref_name": "3-(5-(4-CHLOROPHENYL)-1-(6-CHLOROPYRIDAZIN-3-YL)-1H-PYRAZOL-3-YL)PROPANOIC ACID", "inchikey": "UEVIRFIONYRFDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N4O2/c17-11-3-1-10(2-4-11)13-9-12(5-8-16(23)24)21-22(13)15-7-6-14(18)19-20-15/h1-4,6-7,9H,5,8H2,(H,23,24)", "smiles": "OC(=O)CCc1cc(c2ccc(Cl)cc2)n(n1)c3ccc(Cl)nn3"}, {"compound_id": 3451345, "pref_name": "N'-(2-CHLOROBENZYLIDENE)-4-(1H-2,5-DIMETHYLPYRROL-1-YL)BENZOHYDRAZIDE", "inchikey": "AXOHMJDGXSUIGY-LPYMAVHISA-N", "inchi": "InChI=1S/C20H18ClN3O/c1-14-7-8-15(2)24(14)18-11-9-16(10-12-18)20(25)23-22-13-17-5-3-4-6-19(17)21/h3-13H,1-2H3,(H,23,25)/b22-13+", "smiles": "Cc1ccc(C)n1c2ccc(cc2)C(=O)N\\N=C\\c3ccccc3Cl"}, {"compound_id": 3451801, "pref_name": "3,3'-(METHYLENEDI-1,4-PHENYLENE)BIS{4-[(4-METHYLPIPERAZIN-1-YL)METHYL]SYDNONE}", "inchikey": "MCQKFYOVSMOFJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H36N8O4/c1-32-11-15-34(16-12-32)20-26-28(38)40-30-36(26)24-7-3-22(4-8-24)19-23-5-9-25(10-6-23)37-27(29(39)41-31-37)21-35-17-13-33(2)14-18-35/h3-10H,11-21H2,1-2H3", "smiles": "CN1CCN(Cc2c([O-])on[n+]2c3ccc(Cc4ccc(cc4)[n+]5noc([O-])c5CN6CCN(C)CC6)cc3)CC1"}, {"compound_id": 3434260, "pref_name": "N-(1-(4-TERT-BUTYLPHENYL)-2-HYDROXYETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "BXKZAZZLHBSUFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O2/c1-6-15-11-17(22(5)21-15)18(24)20-16(12-23)13-7-9-14(10-8-13)19(2,3)4/h7-11,16,23H,6,12H2,1-5H3,(H,20,24)", "smiles": "CCc1cc(C(=O)NC(CO)c2ccc(cc2)C(C)(C)C)n(C)n1"}, {"compound_id": 3227847, "pref_name": "6-(7-CHLORO-1,8-NAPHTHYRIDIN-2-YL)-6,7-DIHYDRO-7-HYDROXY-5H-PYRROLO[3,4-B]PYRAZIN-5-ONE", "inchikey": "MLZSNSFBRPLAPB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H8ClN5O2/c15-8-3-1-7-2-4-9(19-12(7)18-8)20-13(21)10-11(14(20)22)17-6-5-16-10/h1-6,13,21H", "smiles": "O=C1C2=NC=CN=C2C(O)N1C=3N=C4N=C(Cl)C=CC4=CC3"}, {"compound_id": 3222551, "pref_name": "AMPHOMYCIN", "inchikey": "WAFOSUDOWLQGBG-NUZIGYSUSA-N", "inchi": "InChI=1S/C58H91N13O20/c1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)69-48-33(7)62-52(84)38-20-17-23-71(38)56(88)45(29(2)3)67-55(87)47(32(6)59)66-41(74)28-61-49(81)34(24-42(75)76)64-40(73)27-60-50(82)35(25-43(77)78)65-54(86)46(31(5)58(90)91)68-53(85)37-19-15-16-22-70(37)57(48)89/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,85)(H,69,83)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/b14-12-/t30?,31-,32+,33+,34-,35-,36-,37+,38-,45-,46-,47+,48-/m0/s1", "smiles": "O=C([C@@H]1N(CCCC1)C([C@@](NC([C@@H](NC(C/C=CCCCCCC(CC)C)=O)CC(O)=O)=O)([C@H](NC([C@@H]2CCCN2C([C@@H](NC([C@@]([H])([C@H](N)C)N3)=O)C(C)C)=O)=O)C)[H])=O)N[C@@]([C@@H](C(O)=O)C)(C(N[C@H](C(NCC(N[C@@H](CC(O)=O)C(NCC3=O)=O)=O)=O)CC(O)=O)=O)[H] "}, {"compound_id": 3243447, "pref_name": "EPIMEDIN C", "inchikey": "ULZLIYVOYYQJRO-JIYCBSMMSA-N", "inchi": "InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3/t15-,16-,22+,24-,25-,26+,28+,29-,30+,31+,32+,36+,37-,38+,39-/m0/s1", "smiles": "COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O"}, {"compound_id": 3433474, "pref_name": "(1S,4S,5R,9S,10R,13R)-N-(3-AMINOPROPYL)-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECANE-5-CARBOXAMIDE", "inchikey": "PILVGIUNDGJOBI-BAKHKDMBSA-N", "inchi": "InChI=1S/C23H38N2O/c1-16-14-23-11-8-18-21(2,19(23)7-6-17(16)15-23)9-4-10-22(18,3)20(26)25-13-5-12-24/h17-19H,1,4-15,24H2,2-3H3,(H,25,26)/t17?,18-,19-,21+,22+,23+/m0/s1", "smiles": "C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@H](CC[C@@H]23)C(=C)C4)C(=O)NCCCN"}, {"compound_id": 3452982, "pref_name": "N-(6-BROMO-BENZOTHIAZOL-2-YL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "ZIRMJCBSSDCQGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11BrN4O4S2/c21-11-5-6-13-15(8-11)31-19(22-13)23-16(26)9-30-20-25-24-17(29-20)12-7-10-3-1-2-4-14(10)28-18(12)27/h1-8H,9H2,(H,22,23,26)", "smiles": "Brc1ccc2nc(NC(=O)CSc3oc(nn3)C4=Cc5ccccc5OC4=O)sc2c1"}, {"compound_id": 3254659, "pref_name": "(PERFLUORODODECYL)ETHYLSULFONYL CHLORIDE", "inchikey": "OWNXTVBJQHTUHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4ClF25O2S/c15-43(41,42)2-1-3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)40/h1-2H2", "smiles": "C([S](Cl)(=O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3460292, "pref_name": "1-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)-3-(O-TOLYLOXY)PROPAN-2-OL", "inchikey": "TXMLVFJIRJRWIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O4/c1-10-5-3-4-6-13(10)21-9-12(18)8-16-11(2)15-7-14(16)17(19)20/h3-7,12,18H,8-9H2,1-2H3", "smiles": "Cc1ccccc1OCC(O)Cn2c(C)ncc2[N+](=O)[O-]"}, {"compound_id": 3228848, "pref_name": "1H-INDENE-3-CARBOXYLIC ACID", "inchikey": "NZSCUDBGUBVDLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-4,6H,5H2,(H,11,12)", "smiles": "OC(=O)C1=CCc2c1cccc2"}, {"compound_id": 3221716, "pref_name": "2-METHYLFLUORENE", "inchikey": "RKJHJMAZNPASHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12/c1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)14/h2-8H,9H2,1H3", "smiles": "Cc1cc2c(cc1)c1ccccc1C2"}, {"compound_id": 3437153, "pref_name": "(E)-3-(3,4-DIMETHOXYPHENYL)-N-(2-HYDROXYETHYL)ACRYLAMIDE", "inchikey": "BPZBBNACOBZIRU-GQCTYLIASA-N", "inchi": "InChI=1S/C13H17NO4/c1-17-11-5-3-10(9-12(11)18-2)4-6-13(16)14-7-8-15/h3-6,9,15H,7-8H2,1-2H3,(H,14,16)/b6-4+", "smiles": "COc1ccc(\\C=C\\C(=O)NCCO)cc1OC"}, {"compound_id": 3428655, "pref_name": "7-BENZYLOXYCOUMARIN", "inchikey": "QDLFCBKKECTJSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c17-16-9-7-13-6-8-14(10-15(13)19-16)18-11-12-4-2-1-3-5-12/h1-10H,11H2", "smiles": "O=C1Oc2cc(OCc3ccccc3)ccc2C=C1"}, {"compound_id": 3233426, "pref_name": "1-BUTANAMINE, 3-METHYL-", "inchikey": "BMFVGAAISNGQNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3", "smiles": "CC(C)CCN"}, {"compound_id": 3212407, "pref_name": "PROPAN-2-YL 6-CHLOROPYRIDINE-2-CARBOXYLATE", "inchikey": "GQVJFDDVZQTLGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO2/c1-6(2)13-9(12)7-4-3-5-8(10)11-7/h3-6H,1-2H3", "smiles": "CC(C)OC(=O)c1cccc(Cl)n1"}, {"compound_id": 3194081, "pref_name": "ETHYL 4-MORPHOLINEPROPIONATE", "inchikey": "WRBIQTVRBWJCQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO3/c1-2-13-9(11)3-4-10-5-7-12-8-6-10/h2-8H2,1H3", "smiles": "CCOC(=O)CCN1CCOCC1"}, {"compound_id": 3432067, "pref_name": "3-((4-FLUOROPHENYLTHIO)METHYL)-N4,N5-DIPROPYLISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "LGRDILWQOGYQMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22FN3O3S/c1-3-9-20-17(23)15-14(11-26-13-7-5-12(19)6-8-13)22-25-16(15)18(24)21-10-4-2/h5-8H,3-4,9-11H2,1-2H3,(H,20,23)(H,21,24)", "smiles": "CCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCC"}, {"compound_id": 3254573, "pref_name": "NIHYDRAZONE", "inchikey": "ACFHHZJOAUZSJU-XBXARRHUSA-N", "inchi": "InChI=1S/C7H7N3O4/c1-5(11)9-8-4-6-2-3-7(14-6)10(12)13/h2-4H,1H3,(H,9,11)/b8-4+", "smiles": "CC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]"}, {"compound_id": 3244293, "pref_name": "METHYL 3-(ACETOXY)OCTANOATE", "inchikey": "HGSORJXMRKICEG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O4/c1-4-5-6-7-10(15-9(2)12)8-11(13)14-3/h10H,4-8H2,1-3H3", "smiles": "O=C(OC(CC(=O)OC)CCCCC)C"}, {"compound_id": 3430707, "pref_name": "2-(3-((DIMETHYLAMINO)METHYL)BENZYLIDENE)-5,6-DIMETHOXY-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "FKUUWLGWRLHFED-RQZCQDPDSA-N", "inchi": "InChI=1S/C21H23NO3/c1-22(2)13-15-7-5-6-14(8-15)9-17-10-16-11-19(24-3)20(25-4)12-18(16)21(17)23/h5-9,11-12H,10,13H2,1-4H3/b17-9+", "smiles": "COc1cc2C\\C(=C/c3cccc(CN(C)C)c3)\\C(=O)c2cc1OC"}, {"compound_id": 3254312, "pref_name": "BENZONITRILE, 3,4,5-TRIMETHOXY-", "inchikey": "OSBQUSPVORCDCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)C#N"}, {"compound_id": 3200424, "pref_name": "2-ETHYLHEXYL SALICYLATE", "inchikey": "FMRHJJZUHUTGKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)c1ccccc1O"}, {"compound_id": 3431883, "pref_name": "TRANS-N-(4-(4-AMINO-1-(4-(4-(3-METHOXYPROPYL)PIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "SGQJPPQXKVUHGS-RQNOJGIXSA-N", "inchi": 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"InChI=1S/C24H25N3O4/c1-26-19-13-9-8-12-18(19)23(28)25-27(17-10-6-5-7-11-17)24(26)16-14-20(29-2)22(31-4)21(15-16)30-3/h5-15,24H,1-4H3,(H,25,28)", "smiles": "COc1cc(cc(OC)c1OC)C2N(C)c3ccccc3C(=O)NN2c4ccccc4"}, {"compound_id": 3207260, "pref_name": "DI-2-PROPYNYLAMINE", "inchikey": "RGSODMOUXWISAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N/c1-3-5-7-6-4-2/h1-2,7H,5-6H2", "smiles": "C#CCNCC#C"}, {"compound_id": 3436009, "pref_name": "3-(3-CHLORO-4-FLUOROPHENYL)-5-(4-METHOXYPHENYL)AMINO-6-(4-METHOXYPHENYL)THIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "LLKFWWXRQQMQJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18ClFN4O3S2/c1-33-17-8-3-14(4-9-17)28-24-29-22-21(23(32)31(24)15-5-10-18(34-2)11-6-15)36-25(35)30(22)16-7-12-20(27)19(26)13-16/h3-13H,1-2H3,(H,28,29)", "smiles": "COc1ccc(NC2=NC3=C(SC(=S)N3c4ccc(F)c(Cl)c4)C(=O)N2c5ccc(OC)cc5)cc1"}, {"compound_id": 3226661, "pref_name": "2,3,5-TRIS(PIPERIDINOMETHYL)HYDROQUINONE", "inchikey": "TWOMLFAUCLQOOH-UHFFFAOYSA-N", "inchi": "InChI=1/C24H39N3O2/c28-23-16-20(17-25-10-4-1-5-11-25)24(29)22(19-27-14-8-3-9-15-27)21(23)18-26-12-6-2-7-13-26/h16,28-29H,1-15,17-19H2", "smiles": "OC=1C=C(C(O)=C(C1CN2CCCCC2)CN3CCCCC3)CN4CCCCC4"}, {"compound_id": 3245883, "pref_name": "4-ANILINO-1-BENZYLPIPERIDINE-4-CARBONITRILE", "inchikey": "AYYPQRMTCMCFSL-UHFFFAOYSA-N", "inchi": "InChI=1/C19H21N3/c20-16-19(21-18-9-5-2-6-10-18)11-13-22(14-12-19)15-17-7-3-1-4-8-17/h1-10,21H,11-15H2", "smiles": "N#CC1(NC=2C=CC=CC2)CCN(CC=3C=CC=CC3)CC1"}, {"compound_id": 3448935, "pref_name": "2-ALLYL-1-(ALLYLOXY)-4-(ISOPENTYLOXY)BENZENE", "inchikey": "JXZUVBACOPHVME-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O2/c1-5-7-15-13-16(18-12-10-14(3)4)8-9-17(15)19-11-6-2/h5-6,8-9,13-14H,1-2,7,10-12H2,3-4H3", "smiles": "CC(C)CCOc1ccc(OCC=C)c(CC=C)c1"}, {"compound_id": 3223610, "pref_name": "TELOMYCIN", "inchikey": "PYOQCEQVZNOUFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C59H77N13O19/c1-25(2)49(79)46-57(87)72-18-16-40(76)48(72)59(90)91-29(6)45(69-52(82)38(24-73)65-41(77)20-34(60)58(88)89)55(85)68-44(28(5)74)54(84)64-27(4)50(80)63-23-42(78)71-17-15-39(75)47(71)56(86)66-37(19-30-21-61-35-13-9-7-11-31(30)35)51(81)67-43(53(83)70-46)26(3)33-22-62-36-14-10-8-12-32(33)36/h7-14,21-22,25-29,34,38-40,43-49,61-62,73-76,79H,15-20,23-24,60H2,1-6H3,(H,63,80)(H,64,84)(H,65,77)(H,67,81)(H,68,85)(H,69,82)(H,70,83)(H,88,89)", "smiles": "CC(C)C(O)C1NC(=O)C(NC(=O)C(NC(=O)C2C(O)CCN2C(=O)CNC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)CC(N)C(O)=O)C(C)OC(=O)C3C(O)CCN3C1=O)C(C)O)=Cc4c[nH]c5ccccc45)C(C)c6c[nH]c7ccccc67"}, {"compound_id": 3444941, "pref_name": "4-(5-(4-FLUOROPHENYL)-4-HYDRAZINYL-8,8-DIMETHYL-6-OXO-6,7,8,9-TETRAHYDROPYRIMIDO[4,5-B]QUINOLIN-10(5H)-YL)BENZENESULFONAMIDE", "inchikey": "QRDFQXSXUXGMCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25FN6O3S/c1-25(2)11-18-21(19(33)12-25)20(14-3-5-15(26)6-4-14)22-23(31-27)29-13-30-24(22)32(18)16-7-9-17(10-8-16)36(28,34)35/h3-10,13,20H,11-12,27H2,1-2H3,(H2,28,34,35)(H,29,30,31)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(c3ccc(cc3)S(=O)(=O)N)c4ncnc(NN)c4C2c5ccc(F)cc5"}, {"compound_id": 3210843, "pref_name": "1-ETHYL-2-[(1-ETHYL-4(1H)-QUINOLYLIDENE)METHYL]QUINOLINIUM IODIDE", "inchikey": "MYKATFBGLTVMQX-UHFFFAOYSA-M", "inchi": "InChI=1/C23H23N2.HI/c1-3-24-16-15-19(21-10-6-8-12-23(21)24)17-20-14-13-18-9-5-7-11-22(18)25(20)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=CC2=C(C1)C=CC(C=C3C=CN(C=4C=CC=CC34)CC)=[N+]2CC"}, {"compound_id": 3246212, "pref_name": "4,4A,5,6,7,8-HEXAHYDRO-1,6-DIMETHYL-4-(1-METHYLETHYL)NAPHTHALEN-2(3H)-ONE", "inchikey": "BAXDUIVVBWNUFA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-9(2)13-8-15(16)11(4)12-6-5-10(3)7-14(12)13/h9-10,13-14H,5-8H2,1-4H3", "smiles": "O=C1C(=C2CCC(C)CC2C(C1)C(C)C)C"}, {"compound_id": 3244750, "pref_name": "(5A)-4,5-EPOXY-14-HYDROXY-3-METHOXY-17-(2-PROPYNYL)MORPHINAN-6-ONE", "inchikey": "CJIBNJHPNWBQCT-XFWGSAIBSA-N", "inchi": "InChI=1/C20H21NO4/c1-3-9-21-10-8-19-16-12-4-5-14(24-2)17(16)25-18(19)13(22)6-7-20(19,23)15(21)11-12/h1,4-5,15,18,23H,6-11H2,2H3", "smiles": "O=C1CCC2(O)C3N(CC#C)CCC42C5=C(OC14)C(OC)=CC=C5C3"}, {"compound_id": 3198175, "pref_name": "SPICLAMINE", "inchikey": "KIYTZWUWLDEAMW-CAHGDOEDSA-N", "inchi": "InChI=1S/C20H25ClN2O/c21-17-5-2-14(3-6-17)19-15-1-4-16(13-15)20(19)8-7-18(22-20)23-9-11-24-12-10-23/h2-3,5-6,15-16,19H,1,4,7-13H2/t15-,16-,19+,20?/m0/s1", "smiles": "Clc1ccc(cc1)[C@@H]2[C@H]3CC[C@@H](C3)C24CCC(=N4)N5CCOCC5"}, {"compound_id": 3207090, "pref_name": "4-PIPERIDINOL, 1-BENZYL-4-PHENYL-", "inchikey": "FCLMXEAPEVBCKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO/c20-18(17-9-5-2-6-10-17)11-13-19(14-12-18)15-16-7-3-1-4-8-16/h1-10,20H,11-15H2", "smiles": "OC1(CCN(Cc2ccccc2)CC1)c1ccccc1"}, {"compound_id": 3249471, "pref_name": "(1,1-DIMETHYLETHYL)UREA", "inchikey": "JLEHSYHLHLHPAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2O/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)", "smiles": "CC(C)(C)NC(=O)N"}, {"compound_id": 3429771, "pref_name": "OSAJIN", "inchikey": "DCTLJGWMHPGCOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3", "smiles": "CC(=CCc1c(O)c2C(=O)C(=COc2c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C"}, {"compound_id": 3226611, "pref_name": "ORYZALIN", "inchikey": "UNAHYJYOSSSJHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)", "smiles": "[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)S(=O)(=O)N"}, {"compound_id": 3234606, "pref_name": "FLUDAZONIUM CHLORIDE(USAN)", "inchikey": "BHXRHLZSAINIQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20Cl4FN2O2/c27-19-4-1-18(23(29)11-19)15-35-26(22-8-5-20(28)12-24(22)30)14-33-10-9-32(16-33)13-25(34)17-2-6-21(31)7-3-17/h1-12,16,26H,13-15H2/q+1", "smiles": "[Cl-].Fc1ccc(cc1)C(=O)C[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c4ccc(Cl)cc4Cl)c2"}, {"compound_id": 3228744, "pref_name": "DISODIUM 5-[[4-[[4-[(2,8-DIHYDROXY-6-SULPHONATONAPHTHYL)AZO]-O-TOLYL]METHYL]PHENYL]AZO]-4,6-DIHYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "VJBOSXWKFRKRJA-UHFFFAOYSA-L", "inchi": "InChI=1/C34H26N4O10S2.2Na/c1-18-12-24(36-38-34-28(40)11-6-22-15-26(50(46,47)48)17-30(42)32(22)34)9-4-20(18)13-19-2-7-23(8-3-19)35-37-33-27(39)10-5-21-14-25(49(43,44)45)16-29(41)31(21)33;;/h2-12,14-17,39-42H,13H2,1H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(O)=C2N=NC3=CC=C(C=C3)CC4=CC=C(N=NC5=C(O)C=CC6=CC(=CC(O)=C65)S(=O)(=O)[O-])C=C4C)=C1"}, {"compound_id": 2322074, "pref_name": "IPTACOPAN", "inchikey": "RENRQMCACQEWFC-UGKGYDQZSA-N", "inchi": "InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1", "smiles": "CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1"}, {"compound_id": 3204947, "pref_name": "6-NITROVERATRALDEHYDE", "inchikey": "YWSPWKXREVSQCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-5H,1-2H3", "smiles": "COc1c(OC)cc(c(C=O)c1)[N+](=O)[O-]"}, {"compound_id": 3257058, "pref_name": "ETHANOL, 2-[(5-AMINO-2,4-DIMETHYLPHENYL)SULFONYL]-, HYDROGEN SULFATE (ESTER)", "inchikey": "QYHZDQDUNZFEGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO6S2/c1-7-5-8(2)10(6-9(7)11)18(12,13)4-3-17-19(14,15)16/h5-6H,3-4,11H2,1-2H3,(H,14,15,16)", "smiles": "Cc1cc(C)c(cc1N)S(=O)(=O)CCOS(=O)(=O)O"}, {"compound_id": 3226938, "pref_name": "4-(6-HYDRAZINYLPYRIMIDIN-4-YL)MORPHOLINE", "inchikey": "XWDNLTCJJYYYCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N5O/c9-12-7-5-8(11-6-10-7)13-1-3-14-4-2-13/h5-6H,1-4,9H2,(H,10,11,12)", "smiles": "NNc1cc(ncn1)N1CCOCC1"}, {"compound_id": 2324760, "pref_name": "TIGULIXOSTAT", "inchikey": "JLQQRYOWGCIMMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O2/c1-10(2)19-8-11(6-17)14-5-13(3-4-15(14)19)20-9-12(7-18-20)16(21)22/h3-5,7-10H,1-2H3,(H,21,22)", "smiles": "CC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21"}, {"compound_id": 3204145, "pref_name": "BIOCHANIN A", "inchikey": "WUADCCWRTIWANL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3", "smiles": "COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O"}, {"compound_id": 3436332, "pref_name": "4-[1-BENZYL-2-(METHYLTHIO)-1H-IMIDAZOL-5-YL]-N-(4-CHLOROPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "GEDYOVFUZUAKSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN5O2S/c1-14-19(21(30)27-17-10-8-16(24)9-11-17)20(28-22(31)26-14)18-12-25-23(32-2)29(18)13-15-6-4-3-5-7-15/h3-12,20H,13H2,1-2H3,(H,27,30)(H2,26,28,31)", "smiles": "CSc1ncc(C2NC(=O)NC(=C2C(=O)Nc3ccc(Cl)cc3)C)n1Cc4ccccc4"}, {"compound_id": 3208354, "pref_name": "BIBENZONIUM BROMIDE", "inchikey": "APVMLVNTOWQOHL-UHFFFAOYSA-M", "inchi": "InChI=1/C19H26NO.BrH/c1-20(2,3)14-15-21-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17;/h4-13,19H,14-16H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].O(CC[N+](C)(C)C)C(C=1C=CC=CC1)CC=2C=CC=CC2"}, {"compound_id": 3205673, "pref_name": "1,2,3,4-TETRAHYDRO-2-NAPHTHYLAMINE", "inchikey": "LCGFVWKNXLRFIF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7,11H2", "smiles": "NC1CC=2C=CC=CC2CC1"}, {"compound_id": 3242920, "pref_name": "1,11-UNDECANEDIAMINE", "inchikey": "KLNPWTHGTVSSEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H26N2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-13H2", "smiles": "NCCCCCCCCCCCN"}, {"compound_id": 3198423, "pref_name": "2,5-DIBROMOHEXANE", "inchikey": "MQYLGFBWOZXHHF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12Br2/c1-5(7)3-4-6(2)8/h5-6H,3-4H2,1-2H3", "smiles": "BrC(C)CCC(Br)C"}, {"compound_id": 3211541, "pref_name": "5(4H)-ISOXAZOLONE, 4-[[1-ETHYL-1,3-DIHYDRO-3,3-DIMETHYL-5-(PHENYLSULFONYL)-2H-INDOL-2-YLIDENE]ETHYLIDENE]-3-PHENYL-", "inchikey": "VTOYKNCNUVPKGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26N2O4S/c1-4-31-25-17-15-22(36(33,34)21-13-9-6-10-14-21)19-24(25)29(2,3)26(31)18-16-23-27(30-35-28(23)32)20-11-7-5-8-12-20/h5-19H,4H2,1-3H3/b23-16+,26-18-", "smiles": "CCN1c2c(cc(cc2)S(=O)(=O)c2ccccc2)C(C)(C)/C/1=C/C=C1/C(=O)ON=C1c1ccccc1"}, {"compound_id": 3450086, "pref_name": "5-[[4-(2,4-DIMETHOXYBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "AKQCNGZMIHAOTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O5S/c1-24-13-7-8-14(16(10-13)25-2)18(23)26-12-5-3-11(4-6-12)9-15-17(22)21-19(27)20-15/h3-8,10,15H,9H2,1-2H3,(H2,20,21,22,27)", "smiles": "COc1ccc(C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2)c(OC)c1"}, {"compound_id": 3226451, "pref_name": "DIPENTYLNAPHTHALENESULPHONIC ACID", "inchikey": "ZHCSPYKWNQONPB-UHFFFAOYSA-N", "inchi": "InChI=1/C20H28O3S/c1-3-5-7-11-16-15-17-12-9-10-14-19(17)20(24(21,22)23)18(16)13-8-6-4-2/h9-10,12,14-15H,3-8,11,13H2,1-2H3,(H,21,22,23)", "smiles": "CCCCCc1cc2ccccc2c(c1CCCCC)S(=O)(=O)O"}, {"compound_id": 3196323, "pref_name": "DIPOTASSIUM TETRACYANOMERCURATE", "inchikey": "OYTUBTNXUBGVOG-UHFFFAOYSA-N", "inchi": "InChI=1/4CN.Hg.2K/c4*1-2;;;/q;;;;-2;2*+1/rC4HgN4.2K/c6-1-5(2-7,3-8)4-9;;/q-2;2*+1", "smiles": "[K+].[K+].N#C[Hg-2](C#N)(C#N)C#N"}, {"compound_id": 3448303, "pref_name": "2-((4-CHLOROPHENOXY)METHYL)-5-(2-CHLOROPYRIDIN-3-YL)-1,3,4-OXADIAZOLE", "inchikey": "ZVQJVIYPCQOVFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2N3O2/c15-9-3-5-10(6-4-9)20-8-12-18-19-14(21-12)11-2-1-7-17-13(11)16/h1-7H,8H2", "smiles": "Clc1ccc(OCc2oc(nn2)c3cccnc3Cl)cc1"}, {"compound_id": 3244055, "pref_name": "ACRIDINE ORANGE", "inchikey": "DPKHZNPWBDQZCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3", "smiles": "CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C"}, {"compound_id": 3235798, "pref_name": "1-(4-BUTOXY-2,2,6,6-TETRAMETHYL-3-CYCLOHEXEN-1-YL)ETHAN-1-ONE", "inchikey": "CEFRLRCVISSIDU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O2/c1-7-8-9-18-13-10-15(3,4)14(12(2)17)16(5,6)11-13/h10,14H,7-9,11H2,1-6H3", "smiles": "O=C(C)C1C(C=C(OCCCC)CC1(C)C)(C)C"}, {"compound_id": 3201480, "pref_name": "1-[4-AMINO-3-CHLORO-5-(TRIFLUOROMETHYL)PHENYL]-2-[(2-METHYLBUTAN-2-YL)AMINO]ETHAN-1-OL (MAPENTEROL)", "inchikey": "KGOIKOVSEVRHNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20ClF3N2O/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8/h5-6,11,20-21H,4,7,19H2,1-3H3", "smiles": "CCC(C)(C)NCC(O)C1=CC(=C(N)C(Cl)=C1)C(F)(F)F"}, {"compound_id": 3208863, "pref_name": "[D-ASP\u00b3]MC\u2010M(O)R", "inchikey": "OJRPYWXWCYXSKY-YJSIYZBQSA-N", "inchi": "InChI=1S/C47H70N10O13S/c1-26(23-27(2)37(70-7)24-31-13-10-9-11-14-31)16-17-32-28(3)40(60)55-35(45(65)66)18-19-39(59)57(6)30(5)42(62)51-29(4)41(61)54-34(20-22-71(8)69)44(64)56-36(46(67)68)25-38(58)52-33(43(63)53-32)15-12-21-50-47(48)49/h9-11,13-14,16-17,23,27-29,32-37H,5,12,15,18-22,24-25H2,1-4,6-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-,71?/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3195933, "pref_name": "SODIUM 2,5-DICHLORO-4-[4,5-DIHYDRO-3-METHYL-5-OXO-4-[[3-[(PHENYLSULPHONYL)AMINO]PHENYL]AZO]-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "XBDKVDCEXJLDDK-UHFFFAOYSA-M", "inchi": "InChI=1/C22H17Cl2N5O6S2.Na/c1-13-21(22(30)29(27-13)19-11-18(24)20(12-17(19)23)37(33,34)35)26-25-14-6-5-7-15(10-14)28-36(31,32)16-8-3-2-4-9-16;/h2-12,21,28H,1H3,(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC=CC(=C2)NS(=O)(=O)C=3C=CC=CC3)C4=CC(Cl)=C(C=C4Cl)S(=O)(=O)[O-]"}, {"compound_id": 3441409, "pref_name": "1-HYDROXY-3-PROPOXYBENZENE", "inchikey": "YYMPIPSWQOGUME-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7,10H,2,6H2,1H3", "smiles": "CCCOc1cccc(O)c1"}, {"compound_id": 3216927, "pref_name": "POTASSIUM (R)-[(3-ETHOXY-1-METHYL-3-OXOPROPYLIDENE)AMINO]PHENYLACETATE", "inchikey": "NNTAWXTYOPKLIR-GZBVNRNUSA-M", "inchi": "InChI=1/C14H17NO4.K/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-8,13H,3,9H2,1-2H3,(H,17,18);/q;+1/p-1", "smiles": "[K+].O=C([O-])C(N=C(C)CC(=O)OCC)C=1C=CC=CC1"}, {"compound_id": 3202673, "pref_name": "4,4'-DIMETHYLDIPHENYLAMINE", "inchikey": "RHPVVNRNAHRJOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-10,15H,1-2H3", "smiles": "Cc1ccc(Nc2ccc(C)cc2)cc1"}, {"compound_id": 3240656, "pref_name": "2,2-DIMETHYL-1,3-PROPANEDIYL DIACRYLATE", "inchikey": "MXFQRSUWYYSPOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O4/c1-5-9(12)14-7-11(3,4)8-15-10(13)6-2/h5-6H,1-2,7-8H2,3-4H3", "smiles": "CC(C)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 2319106, "pref_name": "TICARCILLIN", "inchikey": "OHKOGUYZJXTSFX-KZFFXBSXSA-N", "inchi": "InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O"}, {"compound_id": 3200192, "pref_name": "1-(5-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)ETHAN-1-ONE", "inchikey": "FZEDJUVQMGBVRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O/c1-9-12(10(2)15)8-13-14(9)11-6-4-3-5-7-11/h3-8H,1-2H3", "smiles": "CC(=O)c1c(C)n(nc1)c1ccccc1"}, {"compound_id": 3224559, "pref_name": "[1R-(1A,2\u00df,5A)]-2-ISOPROPENYL-5-METHYLCYCLOHEXYL ISOVALERATE", "inchikey": "VYQSSWZYPCCBRN-HZSPNIEDSA-N", "inchi": "InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3/t12-,13+,14-/m1/s1", "smiles": "CC(C)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C"}, {"compound_id": 3456608, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(3-FLUOROPHENYL)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "MOEDIIHKYLMJGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19FN2OS/c1-13-12-24(19(25)18(13)14-7-6-8-15(22)11-14)21(2,3)20-23-16-9-4-5-10-17(16)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4cccc(F)c4"}, {"compound_id": 3210876, "pref_name": "ACETAMIDE, N,N-DIPROPYL-", "inchikey": "IFTIBNDWGNYRLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c1-4-6-9(7-5-2)8(3)10/h4-7H2,1-3H3", "smiles": "CCCN(CCC)C(=O)C"}, {"compound_id": 3239584, "pref_name": "6\u00df-FLUORO-3\u00df,5A,17-TRIHYDROXY-16A-METHYLPREGNAN-20-ONE 3-ACETATE", "inchikey": "NJDYIKQAOCYLKB-MZVKURBCSA-N", "inchi": "InChI=1/C24H37FO5/c1-13-10-19-17-11-20(25)23(28)12-16(30-15(3)27)6-8-21(23,4)18(17)7-9-22(19,5)24(13,29)14(2)26/h13,16-20,28-29H,6-12H2,1-5H3", "smiles": "O=C(OC1CCC2(C)C3CCC4(C)C(CC(C)C4(O)C(=O)C)C3CC(F)C2(O)C1)C"}, {"compound_id": 2324265, "pref_name": "FILOCICLOVIR", "inchikey": "KMUNHOKTIVSFRA-KXFIGUGUSA-N", "inchi": "InChI=1S/C11H13N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)2-6-1-11(6,3-17)4-18/h2,5,17-18H,1,3-4H2,(H3,12,14,15,19)/b6-2-", "smiles": "Nc1nc2c(ncn2/C=C2/CC2(CO)CO)c(=O)[nH]1"}, {"compound_id": 3243596, "pref_name": "N-SULFANILYL-3,4-XYLAMIDE", "inchikey": "LFAXYIHYMGEIHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O3S/c1-10-3-4-12(9-11(10)2)15(18)17-21(19,20)14-7-5-13(16)6-8-14/h3-9H,16H2,1-2H3,(H,17,18)", "smiles": "Cc1ccc(cc1C)C(=O)NS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3428460, "pref_name": "N-{3-[3-BUTYL-4-(3-FLUORO-2'-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-4-CHLORO-PHENYL}-PROPIONAMIDE ", "inchikey": "IITNFWMVJHMXOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H37ClFN5O6S/c1-6-8-13-29-37-40(27-19-23(16-17-25(27)34)36-30(41)7-2)32(43)39(29)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,36,41)(H,38,42)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CC)ccc4Cl"}, {"compound_id": 3247903, "pref_name": "2-AMINOTHIAZOLINE", "inchikey": "REGFWZVTTFGQOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)", "smiles": "NC1=NCCS1"}, {"compound_id": 3245687, "pref_name": "2-[6-(2-{4-[(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)METHYL]PHENOXY}ETHYL)PYRIDIN-3-YL]ACETIC ACID", "inchikey": "OIQJTMMAMWFMQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O5S/c22-17(23)10-13-1-4-14(20-11-13)7-8-26-15-5-2-12(3-6-15)9-16-18(24)21-19(25)27-16/h1-6,11,16H,7-10H2,(H,22,23)(H,21,24,25)", "smiles": "c1cc(CCOc2ccc(cc2)CC2C(=NC(=O)S2)O)ncc1CC(=O)O"}, {"compound_id": 3123034, "pref_name": "DA-8031", "inchikey": "RCMIUWUYNFSCAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O2/c1-23(2)12-4-11-21(18-6-8-19(24-3)9-7-18)20-10-5-16(14-22)13-17(20)15-25-21/h5-10,13H,4,11-12,15H2,1-3H3", "smiles": "COc1ccc(C2(CCCN(C)C)OCc3cc(C#N)ccc32)cc1"}, {"compound_id": 3211624, "pref_name": "ZINC, BIS[O,O-BIS(1,3-DIMETHYLBUTYL) PHOSPHORODITHIOATO-.KAPPA.S,.KAPPA.S']-, (T-4)-", "inchikey": "SVGYUUVJEMDZDP-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H27O2PS2.Zn/c2*1-9(2)7-11(5)13-15(16,17)14-12(6)8-10(3)4;/h2*9-12H,7-8H2,1-6H3,(H,16,17);/q;;+2/p-2", "smiles": "[Zn+2].CC(C)CC(C)OP(=S)([S-])OC(C)CC(C)C.CC(C)CC(C)OP(=S)([S-])OC(C)CC(C)C"}, {"compound_id": 3450342, "pref_name": "KRESOXYM-METHYL", "inchikey": "ZOTBXTZVPHCKPN-ZPHPHTNESA-N", "inchi": "InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17-", "smiles": "CO\\N=C(/C(=O)OC)\\c1ccccc1COc2ccccc2C"}, {"compound_id": 3433144, "pref_name": "2-ETHOXYETHYL 3-((3-BROMOISOXAZOL-5-YL)METHYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "FCDVWZGKIUQOOO-OWBHPGMISA-N", "inchi": "InChI=1S/C15H20BrN3O4/c1-4-21-5-6-22-15(20)12(8-17)14(10(2)3)18-9-11-7-13(16)19-23-11/h7,10,18H,4-6,9H2,1-3H3/b14-12-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(Br)c1)\\C(C)C)\\C#N"}, {"compound_id": 3450787, "pref_name": "2-(4-CHLOROBENZYLIDENE)-N'-((CYANOIMINO)METHYL)HYDRAZINECARBOXIMIDAMIDE", "inchikey": "JHGIPZUFWHVKAK-FZSIALSZSA-N", "inchi": "InChI=1S/C10H9ClN6/c11-9-3-1-8(2-4-9)5-16-17-10(13)15-7-14-6-12/h1-5,7H,(H3,13,14,15,17)/b16-5+", "smiles": "N\\C(=N/C=N/C#N)\\N\\N=C\\c1ccc(Cl)cc1"}, {"compound_id": 3210957, "pref_name": "1H-PYRAZOLE, 1-METHYL-", "inchikey": "UQFQONCQIQEYPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3", "smiles": "Cn1cccn1"}, {"compound_id": 3252243, "pref_name": "BIS(2-MERCAPTOETHYL) SUCCINATE", "inchikey": "KHPRKIZSQDCBGN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O4S2/c9-7(11-3-5-13)1-2-8(10)12-4-6-14/h13-14H,1-6H2", "smiles": "O=C(OCCS)CCC(=O)OCCS"}, {"compound_id": 3435575, "pref_name": "N-(4-BROMOBENZOYL)-N'-[5-(2'-CHLOROPHENYL)-2-FUROYL]HYDRAZINE", "inchikey": "CNDNDCQOWNGTQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BrClN2O3/c19-12-7-5-11(6-8-12)17(23)21-22-18(24)16-10-9-15(25-16)13-3-1-2-4-14(13)20/h1-10H,(H,21,23)(H,22,24)", "smiles": "Clc1ccccc1c2oc(cc2)C(=O)NNC(=O)c3ccc(Br)cc3"}, {"compound_id": 3215428, "pref_name": "1-[[(3AR,4S,9AS,9BR)-2,3,3A,4,5,7,9A,9B-OCTAHYDRO-4-[[2-(4-HYDROXYPHENYL)ACETYL]OXY]-6-METHYL-3-METHYLENE-2,7-DIOXOAZULENO[4,5-B]FURAN-9-YL]METHYL] ETHANEDIOATE (LACTUCOPICRIN-15-OXALATE)", "inchikey": "AUULYUITRYGGJX-XGARDCMYSA-N", "inchi": "InChI=1S/C25H22O10/c1-11-7-17(34-18(28)8-13-3-5-15(26)6-4-13)20-12(2)24(31)35-22(20)21-14(9-16(27)19(11)21)10-33-25(32)23(29)30/h3-6,9,17,20-22,26H,2,7-8,10H2,1H3,(H,29,30)/t17-,20+,21-,22-/m0/s1", "smiles": "CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O"}, {"compound_id": 3443984, "pref_name": "CIS-N,N,N-TRIMETHYL[(4R*,5S*)-5-METHYL-2,2-DIPHEIIYL-L,3-DIOXOLAN-4-YL]METHANAMINIUM IODIDE ", "inchikey": "DEULKTOTPVJCDP-ZKKBRJJYSA-M", "inchi": "InChI=1S/C20H26NO2.HI/c1-16-19(15-21(2,3)4)23-20(22-16,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,16,19H,15H2,1-4H3;1H/q+1;/p-1/t16-,19+;/m0./s1", "smiles": "[I-].C[C@@H]1OC(O[C@@H]1C[N+](C)(C)C)(c2ccccc2)c3ccccc3"}, {"compound_id": 3195736, "pref_name": "9-OCTYLHEPTADECANE-9-OL", "inchikey": "GIJUBRUJCGBQEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52O/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h26H,4-24H2,1-3H3", "smiles": "CCCCCCCCC(O)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3460125, "pref_name": "7-(2-(BIS(2-AMINOETHYL)AMINO)ETHYLAMINO)-4-METHYL-2H-CHROMEN-2-ONE", "inchikey": "AOLVSWDHNWQXPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N4O2/c1-12-10-16(21)22-15-11-13(2-3-14(12)15)19-6-9-20(7-4-17)8-5-18/h2-3,10-11,19H,4-9,17-18H2,1H3", "smiles": "CC1=CC(=O)Oc2cc(NCCN(CCN)CCN)ccc12"}, {"compound_id": 3229098, "pref_name": "ACETAMIDE, 2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-N-(3,5-DICHLORO-2-HYDROXY-4-METHYLPHENYL)-", "inchikey": "RGIVHZWXUHEZIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33Cl2NO3/c1-8-24(4,5)16-10-11-20(17(12-16)25(6,7)9-2)31-14-21(29)28-19-13-18(26)15(3)22(27)23(19)30/h10-13,30H,8-9,14H2,1-7H3,(H,28,29)", "smiles": "CCC(C)(C)c1ccc(OCC(=O)Nc2c(O)c(Cl)c(C)c(Cl)c2)c(c1)C(C)(C)CC"}, {"compound_id": 3452397, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-(4'-TERT-BUTYL-4-(TRIFLUOROMETHYL)BIPHENYL-2-YL)-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "SAJDFWWOBZTXQE-PUOVGHIGSA-N", "inchi": "InChI=1S/C36H43F3N2O2/c1-33(2,3)22-8-6-21(7-9-22)25-11-10-23(36(37,38)39)18-30(25)41-32(43)29-13-12-27-26-20-40-31-19-24(42)14-16-35(31,5)28(26)15-17-34(27,29)4/h6-11,18-19,26-29,40H,12-17,20H2,1-5H3,(H,41,43)/t26-,27-,28-,29+,34-,35+/m0/s1", "smiles": "CC(C)(C)c1ccc(cc1)c2ccc(cc2NC(=O)[C@H]3CC[C@H]4[C@@H]5CNC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]34C)C(F)(F)F"}, {"compound_id": 3213889, "pref_name": "NANTERINONE", "inchikey": "NMNXBEXPAHSXOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O/c1-9-6-13(18-8-10(2)16-11(18)3)7-12-4-5-14(19)17-15(9)12/h4-8H,1-3H3,(H,17,19)", "smiles": "Cc1cn(c(C)n1)c2cc(C)c3NC(=O)C=Cc3c2"}, {"compound_id": 3201325, "pref_name": "4-MERCAPTO-4-METHYL-2-PENTANOL", "inchikey": "FDBQLLMYSACLPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14OS/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3", "smiles": "CC(CC(C)(C)S)O"}, {"compound_id": 3238959, "pref_name": "3,4-DIACETOXYPHENYLACETIC ACID", "inchikey": "VYELVKLTNGETIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O6/c1-7(13)17-10-4-3-9(6-12(15)16)5-11(10)18-8(2)14/h3-5H,6H2,1-2H3,(H,15,16)", "smiles": "CC(=O)Oc1c(OC(=O)C)cc(CC(=O)O)cc1"}, {"compound_id": 3196540, "pref_name": "1-HEPTYL-3-METHYLINDAN", "inchikey": "PQVLNCYTHUPCBI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26/c1-3-4-5-6-7-10-15-13-14(2)16-11-8-9-12-17(15)16/h8-9,11-12,14-15H,3-7,10,13H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C(C)CC2CCCCCCC"}, {"compound_id": 3449952, "pref_name": "3-(4''-FLUOROPHENYL)-5-PHENYLISOXAZOLE", "inchikey": "IBRZPIAZKNCWFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10FNO/c16-13-8-6-11(7-9-13)14-10-15(18-17-14)12-4-2-1-3-5-12/h1-10H", "smiles": "Fc1ccc(cc1)c2cc(on2)c3ccccc3"}, {"compound_id": 3234086, "pref_name": "4-(METHYLAMINO)-2,6-DINITROPHENOL", "inchikey": "RHHQGGGEFAQZLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O5/c1-8-4-2-5(9(12)13)7(11)6(3-4)10(14)15/h2-3,8,11H,1H3", "smiles": "CNc1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3231969, "pref_name": "3,5,5-TRIMETHYLHEX-2-ENYL ACETATE", "inchikey": "YMBDREVCDCFLPE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h6H,7-8H2,1-5H3", "smiles": "O=C(OCC=C(C)CC(C)(C)C)C"}, {"compound_id": 3259768, "pref_name": "N2-((9H-FLUOREN-9-YLMETHOXY)CARBONYL)-L-ASPARAGINE", "inchikey": "YUGBZNJSGOBFOV-INIZCTEOSA-N", "inchi": "InChI=1S/C19H18N2O5/c20-17(22)9-16(18(23)24)21-19(25)26-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H2,20,22)(H,21,25)(H,23,24)/t16-/m1/s1", "smiles": "NC(=O)CC(NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(=O)O"}, {"compound_id": 3454884, "pref_name": "N2,N2-DIBUTYL-N3-(2,5-DIMETHYLPHENYL)-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "MUWPRGQIIKDDBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34N4O2/c1-7-9-13-28(14-10-8-2)24(30)22-21(25-18(5)19(6)26-22)23(29)27-20-15-16(3)11-12-17(20)4/h11-12,15H,7-10,13-14H2,1-6H3,(H,27,29)", "smiles": "CCCCN(CCCC)C(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3217455, "pref_name": "3-(4-METHYL-1-PIPERAZINE)PROPAN-1-OL", "inchikey": "JKRSQNBRNIYETC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2O/c1-9-4-6-10(7-5-9)3-2-8-11/h11H,2-8H2,1H3", "smiles": "CN1CCN(CCCO)CC1"}, {"compound_id": 3455005, "pref_name": "8-(2,6-DIETHYL-4-METHYLPHENYL)-2,4-DIMETHYLDIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "IVGGGNFYTXGQKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O3/c1-6-15-8-12(3)9-16(7-2)17(15)18-19(23)21-10-13(4)25-14(5)11-22(21)20(18)24/h8-9,13-14,18H,6-7,10-11H2,1-5H3", "smiles": "CCc1cc(C)cc(CC)c1C2C(=O)N3CC(C)OC(C)CN3C2=O"}, {"compound_id": 3438988, "pref_name": "4-(4-(4-AMINOPHENYL)-6-(4-HYDROXYPHENYL)-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)BUTANENITRILE", "inchikey": "VTBIZRRTGQOUKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4OS/c21-11-1-2-12-26-20-23-18(14-3-7-16(22)8-4-14)13-19(24-20)15-5-9-17(25)10-6-15/h3-10,13,19,25H,1-2,12,22H2,(H,23,24)", "smiles": "Nc1ccc(cc1)C2=CC(NC(=N2)SCCCC#N)c3ccc(O)cc3"}, {"compound_id": 3239695, "pref_name": "2,3-BUTANEDIOL", "inchikey": "OWBTYPJTUOEWEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3", "smiles": "CC(O)C(C)O"}, {"compound_id": 3227484, "pref_name": "1,4-PIPERAZINEDIETHANOL", "inchikey": "VARKIGWTYBUWNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2O2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h11-12H,1-8H2", "smiles": "OCCN1CCN(CCO)CC1"}, {"compound_id": 3194080, "pref_name": "PROPANOIC ACID", "inchikey": "MAXMKOMTQLCQPJ-UHFFFAOYSA-N", "smiles": "CC(COC(CC)=O)(C)C(OC(CC)=O)C(C)(C)C"}, {"compound_id": 3246305, "pref_name": "2-AMINO-6-METHYL-5-(3-METHYLBUTYL)PYRIMIDIN-4-OL", "inchikey": "JYAWAWILSOXYDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3O/c1-6(2)4-5-8-7(3)12-10(11)13-9(8)14/h6H,4-5H2,1-3H3,(H3,11,12,13,14)", "smiles": "CC1=C(C(=O)N=C(N1)N)CCC(C)C"}, {"compound_id": 3205548, "pref_name": "2-BUTENOIC ACID, 3-METHYL-, HEXYL ESTER", "inchikey": "OGBQOQXYUCEIHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h9H,4-8H2,1-3H3", "smiles": "CCCCCCOC(=O)C=C(C)C"}, {"compound_id": 3195712, "pref_name": "1-(4-CHLOROPHENYL)-3-(4-METHYL-1-PIPERAZINYL)-2-PROPYN-1-ONE", "inchikey": "LAIWMWXJMJXQPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN2O/c1-16-8-10-17(11-9-16)7-6-14(18)12-2-4-13(15)5-3-12/h2-5H,8-11H2,1H3", "smiles": "CN1CCN(CC1)C#CC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3226726, "pref_name": "1-(2-CHLOROPHENYL)PIPERAZINE", "inchikey": "PWZDJIUQHUGFRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2", "smiles": "c1ccc(c(c1)N2CCNCC2)Cl"}, {"compound_id": 3444524, "pref_name": "N-(4-CHLOROPHENYL)-2-(3-(5-METHYL-3-PHENYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)ACETAMIDE", "inchikey": "HDVKXQHLTWYLGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClN5O2/c1-15-13-19(16-5-3-2-4-6-16)25-28(15)20-11-12-22(30)27(26-20)14-21(29)24-18-9-7-17(23)8-10-18/h2-13H,14H2,1H3,(H,24,29)", "smiles": "Cc1cc(nn1C2=NN(CC(=O)Nc3ccc(Cl)cc3)C(=O)C=C2)c4ccccc4"}, {"compound_id": 3217197, "pref_name": "FABESETRON", "inchikey": "AEKQMJRJRAHOAP-CYBMUJFWSA-N", "inchi": "InChI=1S/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)/t13-/m1/s1", "smiles": "CC1=C2CCC(C(=O)N2C3=CC=CC=C13)CC4=C(NC=N4)C"}, {"compound_id": 3229166, "pref_name": "2,2',2'',2'''-(1,2-ETHANEDIYLDINITRILO)TETRAKISETHANOL", "inchikey": "BYACHAOCSIPLCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2", "smiles": "OCCN(CCO)CCN(CCO)CCO"}, {"compound_id": 3437613, "pref_name": "N1-ETHYL,N2-(N-ETHYL-2-METHYLACETAMIDO)PHTHALIC DICARBOXAMIDE", "inchikey": "QJJLNUZKUMXTPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O3/c1-4-16-13(19)10(3)18-15(21)12-9-7-6-8-11(12)14(20)17-5-2/h6-10H,4-5H2,1-3H3,(H,16,19)(H,17,20)(H,18,21)", "smiles": "CCNC(=O)C(C)NC(=O)c1ccccc1C(=O)NCC"}, {"compound_id": 3258090, "pref_name": "ISOOCTANESULFONAMIDE, HEPTADECAFLUORO-", "inchikey": "LIDOVKZSCIIYGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2F17NO2S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H2,26,27,28)", "smiles": "N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3449196, "pref_name": "ETHYL 4-(4,6-DIMETHYLPYRIMIDIN-2-YLOXY)PHENOXY ACETATE", "inchikey": "LNMVTCURYXWPGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O4/c1-4-20-15(19)10-21-13-5-7-14(8-6-13)22-16-17-11(2)9-12(3)18-16/h5-9H,4,10H2,1-3H3", "smiles": "CCOC(=O)COc1ccc(Oc2nc(C)cc(C)n2)cc1"}, {"compound_id": 3428762, "pref_name": "2-METHOXY-5-(3,4,5-TRIMETHOXY-PHENOXYMETHYL)-PHENOL ", "inchikey": "JXIPAFNBJWGSFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O6/c1-19-14-6-5-11(7-13(14)18)10-23-12-8-15(20-2)17(22-4)16(9-12)21-3/h5-9,18H,10H2,1-4H3", "smiles": "COc1ccc(COc2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3193981, "pref_name": "2-CHLORO-5-(FLUOROSULPHO)BENZOIC ACID", "inchikey": "HXVUCIYXBTYQLK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4ClFO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)", "smiles": "O=C(O)C1=CC(=CC=C1Cl)S(=O)(=O)F"}, {"compound_id": 3455696, "pref_name": "COCHLIOQUINONE D", "inchikey": "WVAGHYJGMXPWJS-FDCOXKCVSA-N", "inchi": "InChI=1S/C28H38O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h8,13,16,20-22,32H,9-12,14H2,1-7H3/b15-8+/t16-,20+,21+,22+,27+,28+/m0/s1", "smiles": "C\\C=C(/C)\\C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](CC[C@]4(C)[C@H]3C2)C(C)(C)O)C1=O"}, {"compound_id": 3230133, "pref_name": "BIS[2,2-BIS[(ALLYLOXY)METHYL]BUTYL] (METHYLENEDI-4,1-CYCLOHEXANEDIYL)DICARBAMATE", "inchikey": "JHDHGEWZDLMHRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H66N2O8/c1-7-21-44-26-38(11-5,27-45-22-8-2)30-48-36(42)40-34-17-13-32(14-18-34)25-33-15-19-35(20-16-33)41-37(43)49-31-39(12-6,28-46-23-9-3)29-47-24-10-4/h7-10,32-35H,1-4,11-31H2,5-6H3,(H,40,42)(H,41,43)", "smiles": "CCC(COCC=C)(COCC=C)COC(=O)NC1CCC(CC1)CC2CCC(CC2)NC(=O)OCC(CC)(COCC=C)COCC=C"}, {"compound_id": 3206659, "pref_name": "2,3-DICHLORO-5-(TRIFLUOROMETHYL)PYRIDINE", "inchikey": "ABNQGNFVSFKJGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl2F3N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H", "smiles": "FC(F)(F)c1cnc(Cl)c(Cl)c1"}, {"compound_id": 3426629, "pref_name": "FLAVANONE", "inchikey": "ZONYXWQDUYMKFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2", "smiles": "O=C1CC(Oc2ccccc12)c3ccccc3"}, {"compound_id": 3217867, "pref_name": "5H-5-METHYL-6,7-DIHYDROCYCLOPENTA[B]PYRAZINE", "inchikey": "YZEFQPIMXZVPKP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3", "smiles": "N=1C=CN=C2C1CCC2C"}, {"compound_id": 3439891, "pref_name": "1-{4-[3-(3-METHYLTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENYL}PIPERIDINE", "inchikey": "XORUIRGLYIGKKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3S/c1-14-9-12-23-19(14)18-13-17(20-21-18)15-5-7-16(8-6-15)22-10-3-2-4-11-22/h5-9,12,17,20H,2-4,10-11,13H2,1H3", "smiles": "Cc1ccsc1C2=NNC(C2)c3ccc(cc3)N4CCCCC4"}, {"compound_id": 3195757, "pref_name": "PENTYL CYANOACETATE", "inchikey": "OCJMNSVWIYIHRK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO2/c1-2-3-4-7-11-8(10)5-6-9/h2-5,7H2,1H3", "smiles": "N#CCC(=O)OCCCCC"}, {"compound_id": 3258177, "pref_name": "2,2',3,4,4',6,6'-HEPTACHLOROBIPHENYL", "inchikey": "OBIUJJSQKPGKME-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(17)11(18)12(10)19/h1-3H", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3214736, "pref_name": "PENTYL 4-OXOVALERATE", "inchikey": "NLDFWNCRMVSDMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c1-3-4-5-8-13-10(12)7-6-9(2)11/h3-8H2,1-2H3", "smiles": "CCCCCOC(=O)CCC(=O)C"}, {"compound_id": 3251968, "pref_name": "(2,2-DIETHOXY-1-METHYLETHYL)BENZENE", "inchikey": "AMAXDFNIPPJNCG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O2/c1-4-14-13(15-5-2)11(3)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3", "smiles": "O(CC)C(OCC)C(C=1C=CC=CC1)C"}, {"compound_id": 3219731, "pref_name": "ANTHRANIL", "inchikey": "FZKCAHQKNJXICB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H", "smiles": "o1cc2ccccc2n1"}, {"compound_id": 3225503, "pref_name": "3-{3-(HEXADECYLOXY)-2-[3-(HEXADECYLOXY)-2-HYDROXYPROPOXY]PROPOXY}PROPANE-1,2-DIOL", "inchikey": "FKFHBBZKFODURE-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H84O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45-35-40(44)36-48-41(38-47-34-39(43)33-42)37-46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-44H,3-38H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOCC(O)COC(COCCCCCCCCCCCCCCCC)COCC(O)CO"}, {"compound_id": 2319591, "pref_name": "NAMODENOSON", "inchikey": "IPSYPUKKXMNCNQ-PFHKOEEOSA-N", "inchi": "InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1", "smiles": "CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O"}, {"compound_id": 3448755, "pref_name": "4-(2,6-DICHLOROPHENYL)-N-(4-(TRIFLUOROMETHOXY)PHENYL)THIAZOL-2-AMINE", "inchikey": "IHFWUEQXULWHJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Cl2F3N2OS/c17-11-2-1-3-12(18)14(11)13-8-25-15(23-13)22-9-4-6-10(7-5-9)24-16(19,20)21/h1-8H,(H,22,23)", "smiles": "FC(F)(F)Oc1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3210209, "pref_name": "4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-N-PHENYLNAPHTHALEN-1-AMINE", "inchikey": "ILEHDMKLLRFNTR-UHFFFAOYSA-N", "inchi": "InChI=1/C22H14BrN5O4/c23-18-12-15(27(29)30)13-21(28(31)32)22(18)26-25-20-11-10-19(16-8-4-5-9-17(16)20)24-14-6-2-1-3-7-14/h1-13,24H", "smiles": "O=[N+]([O-])C1=CC(Br)=C(N=NC2=CC=C(NC=3C=CC=CC3)C=4C=CC=CC24)C(=C1)[N+](=O)[O-]"}, {"compound_id": 2321926, "pref_name": "BARASERTIB", "inchikey": "GBJVVSCPOBPEIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)", "smiles": "CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O"}, {"compound_id": 3193676, "pref_name": "BENZYL MYRISTATE", "inchikey": "TUMGCEIAYMZKEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(22)23-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)OCc1ccccc1"}, {"compound_id": 3218096, "pref_name": "(S)-P-(2-METHYLBUTYL)PHENYL P-PENTYLBENZOATE", "inchikey": "YCZTXNHTLUKHQL-SFHVURJKSA-N", "inchi": "InChI=1/C23H30O2/c1-4-6-7-8-19-9-13-21(14-10-19)23(24)25-22-15-11-20(12-16-22)17-18(3)5-2/h9-16,18H,4-8,17H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)CC(C)CC)C2=CC=C(C=C2)CCCCC"}, {"compound_id": 3435241, "pref_name": "ETHYL 5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "XUXLTMIQANPTBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl2N5O4/c1-4-32-21(31)15-10-16(28(27-15)18-14(23)6-5-7-25-18)20(30)26-17-11(2)8-12(22)9-13(17)19(29)24-3/h5-10H,4H2,1-3H3,(H,24,29)(H,26,30)", "smiles": "CCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC)n(n1)c3ncccc3Cl"}, {"compound_id": 3433819, "pref_name": "3-(METHYLTHIO)-1,8-DIPHENYL-1H-PYRAZOLO[3,4-D][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-4(8H)-ONE", "inchikey": "CCTWHFOLMYJIIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N6OS/c1-27-17-15-16(24(22-17)14-10-6-3-7-11-14)21-19-23(12-20-25(19)18(15)26)13-8-4-2-5-9-13/h2-12H,1H3", "smiles": "CSc1nn(c2ccccc2)c3N=C4N(C=NN4C(=O)c13)c5ccccc5"}, {"compound_id": 3212117, "pref_name": "32-(PERFLUORO-11-METHYLDODECYL)-2,5,8,11,14,17,20,23,26,29-DECAOXADOTRIACONTAN-31-OL", "inchikey": "MCTLLDFQQNTIQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H45F27O11/c1-64-2-3-65-4-5-66-6-7-67-8-9-68-10-11-69-12-13-70-14-15-71-16-17-72-18-19-73-21-22(63)20-23(36,37)25(39,40)27(43,44)29(47,48)31(51,52)33(55,56)32(53,54)30(49,50)28(45,46)26(41,42)24(38,34(57,58)59)35(60,61)62/h22,63H,2-21H2,1H3", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)C(F)(F)F"}, {"compound_id": 3209524, "pref_name": "N-(5,8-BIS((9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)BENZAMIDE", "inchikey": "GMLICCAWSVNEBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H27N3O7/c53-43-26-13-4-6-15-28(26)45(55)38-30(43)17-8-20-33(38)50-36-23-24-37(51-34-21-9-18-31-39(34)46(56)29-16-7-5-14-27(29)44(31)54)42-41(36)47(57)32-19-10-22-35(40(32)48(42)58)52-49(59)25-11-2-1-3-12-25/h1-24,50-51H,(H,52,59)", "smiles": "O=C(Nc1c2C(=O)c3c(Nc4c5C(=O)c6ccccc6C(=O)c5ccc4)ccc(Nc4c5C(=O)c6ccccc6C(=O)c5ccc4)c3C(=O)c2ccc1)c1ccccc1"}, {"compound_id": 3449777, "pref_name": "N-ETHYL-3-(4-PHENOXYPHENOXY)PROPAN-1-AMINE", "inchikey": "ZGYPZKIKCFSIME-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO2/c1-2-18-13-6-14-19-15-9-11-17(12-10-15)20-16-7-4-3-5-8-16/h3-5,7-12,18H,2,6,13-14H2,1H3", "smiles": "CCNCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3442962, "pref_name": "N-[2-(3,4,6,7,12,12A-HEXAHYDRO-1H-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOL-2-YL)-ETHYL]-2-METHOXY-BENZAMIDE", "inchikey": "QBJBVIJIFCOZBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O2/c1-30-23-9-5-3-7-19(23)24(29)25-10-11-27-12-13-28-16-22-20(14-17(28)15-27)18-6-2-4-8-21(18)26-22/h2-9,17,26H,10-16H2,1H3,(H,25,29)", "smiles": "COc1ccccc1C(=O)NCCN2CCN3Cc4[nH]c5ccccc5c4CC3C2"}, {"compound_id": 3202147, "pref_name": "1H-INDOLE, PHENYL-", "inchikey": "YBFCBQMICVOSRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H", "smiles": "c1cccc2c1ccn2c3ccccc3"}, {"compound_id": 3261826, "pref_name": "TOFETRIDINE", "inchikey": "IQYAWBKZKZRPEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO/c1-15-8-4-3-5-14(15)16-10-11-6-7-12(17-2)9-13(11)15/h6-7,9,14,16H,3-5,8,10H2,1-2H3", "smiles": "COc1ccc2CNC3CCCCC3(C)c2c1"}, {"compound_id": 3233768, "pref_name": "DIAZOBARBITURIC ACID", "inchikey": "OAZDCJVJMWHYPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2N4O3/c5-8-1-2(9)6-4(11)7-3(1)10/h(H2-,6,7,9,10,11)", "smiles": "[O-]C1=C([N+]#N)C(=O)NC(=O)N1"}, {"compound_id": 3435521, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-2,3-DIHYDROBENZO[B][1,4]DIOXINE-5-CARBOHYDRAZIDE", "inchikey": "YBPWCUBUAACUPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-14-11-15(2)13-16(12-14)21(26)24(22(3,4)5)23-20(25)17-7-6-8-18-19(17)28-10-9-27-18/h6-8,11-13H,9-10H2,1-5H3,(H,23,25)", "smiles": "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2cccc3OCCOc23)C(C)(C)C"}, {"compound_id": 3214718, "pref_name": "ACETIC ACID, 3-ETHOXYPROPYL ESTER -", "inchikey": "KGQIPOITYJJHSU-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H14O3/c1-3-6(10-4-2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1", "smiles": "CCOC(CC)CC([O-])=O"}, {"compound_id": 3440417, "pref_name": "(E)-METHYL 2-(2-((2-((E)-3-(4-CHLOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "ZCZZDGIMAIYECN-POKWAZPYSA-N", "inchi": "InChI=1S/C27H23ClO5/c1-31-18-24(27(30)32-2)22-8-4-3-7-20(22)17-33-26-10-6-5-9-23(26)25(29)16-13-19-11-14-21(28)15-12-19/h3-16,18H,17H2,1-2H3/b16-13+,24-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccccc2C(=O)\\C=C\\c3ccc(Cl)cc3"}, {"compound_id": 3429932, "pref_name": "7-METHOXY-3-(2-METHOXYBENZYLIDENE)CHROMAN-4-ONE ", "inchikey": "JJRJWFMLVAPYRZ-UKTHLTGXSA-N", "inchi": "InChI=1S/C18H16O4/c1-20-14-7-8-15-17(10-14)22-11-13(18(15)19)9-12-5-3-4-6-16(12)21-2/h3-10H,11H2,1-2H3/b13-9+", "smiles": "COc1ccc2C(=O)\\C(=C\\c3ccccc3OC)\\COc2c1"}, {"compound_id": 3246349, "pref_name": "PERFLUOROBUTYL METHYL ETHER", "inchikey": "OKIYQFLILPKULA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3F9O/c1-15-5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3", "smiles": "COC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3193188, "pref_name": "ALUMINIUM TRIS(DIHYDROGEN PHOSPHATE)", "inchikey": "RGPUVZXXZFNFBF-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.3H3O4P/c;3*1-5(2,3)4/h;3*(H3,1,2,3,4)/q+3;;;/p-3", "smiles": "[Al+3].OP(O)([O-])=O.OP(O)([O-])=O.OP(O)([O-])=O"}, {"compound_id": 2322151, "pref_name": "XANOMELINE", "inchikey": "JOLJIIDDOBNFHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3", "smiles": "CCCCCCOc1nsnc1C1=CCCN(C)C1"}, {"compound_id": 3198566, "pref_name": "11H-BENZO[A]CARBAZOLE-3-CARBOXAMIDE, 2-HYDROXY-N-(4-METHOXY-2-METHYLPHENYL)-", "inchikey": "GMGDWNYWMLZUEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N2O3/c1-14-11-16(30-2)8-10-21(14)27-25(29)20-12-15-7-9-18-17-5-3-4-6-22(17)26-24(18)19(15)13-23(20)28/h3-13,26,28H,1-2H3,(H,27,29)", "smiles": "COc1ccc(NC(=O)c2cc3ccc4c([nH]c5c4cccc5)c3cc2O)c(C)c1"}, {"compound_id": 3205819, "pref_name": "MARRUBENOL", "inchikey": "NZMHIKFTAXRIDL-FQFOHHTNSA-N", "inchi": "InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1", "smiles": "C[C@@H]1C[C@H]([C@H]2[C@@](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)(C)CO)O"}, {"compound_id": 3242244, "pref_name": "PROPANOIC ACID, 3-MERCAPTO-, 2,3-DIHYDROXYPROPYL ESTER", "inchikey": "YTARCXSUNGADNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O4S/c7-3-5(8)4-10-6(9)1-2-11/h5,7-8,11H,1-4H2", "smiles": "OCC(O)COC(=O)CCS"}, {"compound_id": 3201338, "pref_name": "C14-LAS B M=9, N=4", "inchikey": "RHXMEWJXHQKEJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O3S/c1-3-5-7-8-9-10-11-13-18(12-6-4-2)19-14-16-20(17-15-19)24(21,22)23/h14-18H,3-13H2,1-2H3,(H,21,22,23)", "smiles": "OS(C1=CC=C(C(CCCC)CCCCCCCCC)C=C1)(=O)=O"}, {"compound_id": 3245435, "pref_name": "N-PHENYLPYRIDINE-2-METHYLAMINE", "inchikey": "FTCFXBBBKDOQJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13-12/h1-9,14H,10H2", "smiles": "C(Nc1ccccc1)c1ccccn1"}, {"compound_id": 3251219, "pref_name": "5-(DODECYLDITHIO)-1,3,4-THIADIAZOLE-2(3H)-THIONE", "inchikey": "JGKULQMKNNNNKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26N2S4/c1-2-3-4-5-6-7-8-9-10-11-12-18-20-14-16-15-13(17)19-14/h2-12H2,1H3,(H,15,17)", "smiles": "CCCCCCCCCCCCSSc1n[nH]c(=S)s1"}, {"compound_id": 3445820, "pref_name": "4-FLUOROBENZOIC ACID[(3-(PHENOXY)PHENYL)METHYLENE]HYDRAZIDE", "inchikey": "HBHYWIVPVUTQHP-HYARGMPZSA-N", "inchi": "InChI=1S/C20H15FN2O2/c21-17-11-9-16(10-12-17)20(24)23-22-14-15-5-4-8-19(13-15)25-18-6-2-1-3-7-18/h1-14H,(H,23,24)/b22-14+", "smiles": "Fc1ccc(cc1)C(=O)N\\N=C\\c2cccc(Oc3ccccc3)c2"}, {"compound_id": 3447477, "pref_name": "4,5-DIHYDROXYIMIDACLOPRID", "inchikey": "FBQNPJUFOLEYRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN5O4/c10-6-2-1-5(3-11-6)4-14-8(17)7(16)12-9(14)13-15(18)19/h1-3,7-8,16-17H,4H2,(H,12,13)", "smiles": "OC1N\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1O"}, {"compound_id": 3202392, "pref_name": "TRICHLORO(DICHLOROMETHYL)SILANE", "inchikey": "LQUJCRPJNSUWKY-UHFFFAOYSA-N", "inchi": "InChI=1/CHCl5Si/c2-1(3)7(4,5)6/h1H", "smiles": "ClC(Cl)[Si](Cl)(Cl)Cl"}, {"compound_id": 3432558, "pref_name": "FENBUCONAZOLE", "inchikey": "RQDJADAKIFFEKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2", "smiles": "Clc1ccc(CCC(Cn2cncn2)(C#N)c3ccccc3)cc1"}, {"compound_id": 3228993, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-DIHYDROXY-5,8-BIS[(4-METHYLPHENYL)AMINO]-", "inchikey": "OZQQAZPMNWJRDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N2O4/c1-15-3-7-17(8-4-15)29-19-11-12-20(30-18-9-5-16(2)6-10-18)24-23(19)27(33)25-21(31)13-14-22(32)26(25)28(24)34/h3-14,29-32H,1-2H3", "smiles": "Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2c(c(O)ccc2O)C3=O)cc1"}, {"compound_id": 3451178, "pref_name": "1-(3-[3-{4-(4-CHLOROBENZYL)PIPERAZIN-1-YL}PROPOXY]PHENYL)ETHANONE", "inchikey": "KRYFPFYHYWYLHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27ClN2O2/c1-18(26)20-4-2-5-22(16-20)27-15-3-10-24-11-13-25(14-12-24)17-19-6-8-21(23)9-7-19/h2,4-9,16H,3,10-15,17H2,1H3", "smiles": "CC(=O)c1cccc(OCCCN2CCN(Cc3ccc(Cl)cc3)CC2)c1"}, {"compound_id": 3239145, "pref_name": "2-CHLORO-N-METHYLACETAMIDE", "inchikey": "HOZLOOPIXHWKCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6ClNO/c1-5-3(6)2-4/h2H2,1H3,(H,5,6)", "smiles": "CNC(=O)CCl"}, {"compound_id": 3240612, "pref_name": "3-FLUORO-4-HYDROXYCISAPRIDE", "inchikey": "JXFYESHHMRUHOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29ClFN3O5/c1-31-21-12-18(26)16(24)11-15(21)23(30)27-19-6-8-28(13-22(19)32-2)7-3-9-33-14-4-5-20(29)17(25)10-14/h4-5,10-12,19,22,29H,3,6-9,13,26H2,1-2H3,(H,27,30)", "smiles": "COc1cc(c(cc1C(=NC1CCN(CCCOc2ccc(c(c2)F)O)CC1OC)O)Cl)N"}, {"compound_id": 3228203, "pref_name": "GLYCEROL 1-MONOACETATE", "inchikey": "KMZHZAAOEWVPSE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3", "smiles": "CC(=O)OCC(O)CO"}, {"compound_id": 3432960, "pref_name": "1,7-BIS(3,4-DIMETHOXYPHENYL)-4,4-DIMETHYLHEPTA-1,6-DIENE-3,5-DIONE ", "inchikey": "VMMZAMVBGQWOHT-UTLPMFLDSA-N", "inchi": "InChI=1S/C25H28O6/c1-25(2,23(26)13-9-17-7-11-19(28-3)21(15-17)30-5)24(27)14-10-18-8-12-20(29-4)22(16-18)31-6/h7-16H,1-6H3/b13-9+,14-10+", "smiles": "COc1ccc(\\C=C\\C(=O)C(C)(C)C(=O)\\C=C\\c2ccc(OC)c(OC)c2)cc1OC"}, {"compound_id": 3197790, "pref_name": "2,2-DICHLORO-N-METHYLACETAMIDE", "inchikey": "BLQDAFLFPNDCMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5Cl2NO/c1-6-3(7)2(4)5/h2H,1H3,(H,6,7)", "smiles": "O=C(NC)C(Cl)Cl"}, {"compound_id": 2127492, "pref_name": "NB-001", "inchikey": "CVPTTZZCRDVGSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)", "smiles": "Nc1ncnc2c1ncn2CCNCCCCCO"}, {"compound_id": 3458500, "pref_name": "(S)-TERT-BUTYL 2-(3-(4-HYDROXYPHENYL)ACRYLAMIDO)-3-PHENYLPROPANOATE", "inchikey": "PDHZWQISMIDNFU-VUVZNRFTSA-N", "inchi": "InChI=1S/C22H25NO4/c1-22(2,3)27-21(26)19(15-17-7-5-4-6-8-17)23-20(25)14-11-16-9-12-18(24)13-10-16/h4-14,19,24H,15H2,1-3H3,(H,23,25)/b14-11+/t19-/m0/s1", "smiles": "CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3442473, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-METHOXY-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "NVBIRSMRHIALGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN4O3/c1-22-13-5-3-11(19(20)21)14-17(6-7-18(13)14)9-10-2-4-12(15)16-8-10/h2,4,8,13H,3,5-7,9H2,1H3", "smiles": "COC1CCC(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3444089, "pref_name": "N-(3-CHLORO-4-FLUOROPHENYL)-4-(2-CHLOROPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "QQLSRWADRJPXMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2FN3OS/c1-9-15(17(25)23-10-6-7-14(21)13(20)8-10)16(24-18(26)22-9)11-4-2-3-5-12(11)19/h2-8,16H,1H3,(H,23,25)(H2,22,24,26)", "smiles": "CC1=C(C(NC(=S)N1)c2ccccc2Cl)C(=O)Nc3ccc(F)c(Cl)c3"}, {"compound_id": 3451391, "pref_name": "2-(6-METHOXYNAPHTHALEN-2-YL)-N-(4-(NPHENYLACETAMIDO)PHENYL)PROPANAMIDE", "inchikey": "GRYVFJGAJXSMRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N2O3/c1-19(21-9-10-23-18-27(33-3)16-11-22(23)17-21)28(32)29-24-12-14-26(15-13-24)30(20(2)31)25-7-5-4-6-8-25/h4-19H,1-3H3,(H,29,32)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)Nc3ccc(cc3)N(C(=O)C)c4ccccc4"}, {"compound_id": 3239730, "pref_name": "BUTANE-1,2,3,4-TETROL", "inchikey": "UNXHWFMMPAWVPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2", "smiles": "OCC(O)C(O)CO"}, {"compound_id": 3447659, "pref_name": "DIHYDROAJUGAMARIN", "inchikey": "BRIXIZXUQQCUIP-DSFBDFPZSA-N", "inchi": "InChI=1S/C29H42O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h11,16-17,21-23,25,32H,7-10,12-15H2,1-6H3/t16?,17-,21+,22-,23+,25-,27+,28+,29-/m1/s1", "smiles": "CCC(C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3(COC(=O)C)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C4=CC(=O)OC4)[C@@H]13)OC(=O)C"}, {"compound_id": 3222763, "pref_name": "[D-MET1]MC-LR", "inchikey": "DURAMHGSEBPVJH-HIDJONPESA-N", "inchi": "InChI=1S/C51H78N10O12S/c1-28(2)25-39-48(68)60-42(50(71)72)32(6)44(64)56-36(17-14-23-54-51(52)53)46(66)55-35(19-18-29(3)26-30(4)40(73-9)27-34-15-12-11-13-16-34)31(5)43(63)58-38(49(69)70)20-21-41(62)61(8)33(7)45(65)57-37(22-24-74-10)47(67)59-39/h11-13,15-16,18-19,26,28,30-32,35-40,42H,7,14,17,20-25,27H2,1-6,8-10H3,(H,55,66)(H,56,64)(H,57,65)(H,58,63)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-26+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCSC)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3215784, "pref_name": "AMINOFLAVONE M-IV O-SULFATE", "inchikey": "SHPUPBLJTYTUDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N2O6S/c1-5-10(18)12(21)9-13(22)16(27-28(23,24)25)14(26-15(9)11(5)19)6-2-3-8(20)7(17)4-6/h2-4H,20-21H2,1H3,(H,23,24,25)", "smiles": "Cc1c(c(c2c(=O)c(c(c3ccc(c(c3)F)N)oc2c1F)OS(=O)(=O)O)N)F"}, {"compound_id": 3440463, "pref_name": "(E)-METHYL 2-(2-(((5-METHOXY-1,3-DIMETHYL-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "VVAZHRDETPVRGV-OOBLIZMLSA-N", "inchi": "InChI=1S/C18H22N4O5/c1-12-15(17(24-3)22(2)20-12)10-19-27-11-13-8-6-7-9-14(13)16(21-26-5)18(23)25-4/h6-10H,11H2,1-5H3/b19-10+,21-16+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C\\c2c(C)nn(C)c2OC"}, {"compound_id": 3430114, "pref_name": "2-(2-AMINOPHENOXY)-5-HEXYLPHENOL", "inchikey": "UGZFBZMADDXZRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8,19H2,1H3", "smiles": "CCCCCCc1ccc(Oc2ccccc2N)c(O)c1"}, {"compound_id": 3194735, "pref_name": "PAMATOLOL", "inchikey": "UGENBJKPPGFFAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2O4/c1-12(2)18-10-14(19)11-22-15-6-4-13(5-7-15)8-9-17-16(20)21-3/h4-7,12,14,18-19H,8-11H2,1-3H3,(H,17,20)", "smiles": "COC(=O)NCCc1ccc(OCC(O)CNC(C)C)cc1.COC(=O)NCCc2ccc(OCC(O)CNC(C)C)cc2.O[S](O)(=O)=O"}, {"compound_id": 3219867, "pref_name": "4,4'-DICHLOROBENZOPHENONE", "inchikey": "OKISUZLXOYGIFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H", "smiles": "Clc1ccc(cc1)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 2319482, "pref_name": "ATOPAXAR HYDROBROMIDE", "inchikey": "UNMBLVOFOAGGCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38FN3O5.BrH/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32;/h13-15,31H,7-12,16-17H2,1-6H3;1H", "smiles": "Br.CCOc1cc2c(c(F)c1OCC)C(=N)N(CC(=O)c1cc(N3CCOCC3)c(OC)c(C(C)(C)C)c1)C2"}, {"compound_id": 3434642, "pref_name": "1,5-DIACETYL-2,4-DIOXOHEXAHYDRO-1,3,5-TRIAZINE", "inchikey": "LYPVKWMHGFMDPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O4/c1-4(11)9-3-10(5(2)12)7(14)8-6(9)13/h3H2,1-2H3,(H,8,13,14)", "smiles": "CC(=O)N1CN(C(=O)C)C(=O)NC1=O"}, {"compound_id": 3258702, "pref_name": "ETHANONE, 2,2-DICHLORO-1-(4-PHENOXYPHENYL)-", "inchikey": "JHGGYGMFCRSWIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2O2/c15-14(16)13(17)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h1-9,14H", "smiles": "ClC(Cl)C(=O)c1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3211150, "pref_name": "BIS[3-[(4-CHLOROPHENYL)AZO]QUINOLINE--2,4(1H,3H)-DIONATO]NICKEL", "inchikey": "IMEJKXLDORVDMA-VHEBQXMUSA-N", "inchi": "InChI=1S/C15H10ClN3O2/c16-9-5-7-10(8-6-9)18-19-13-14(20)11-3-1-2-4-12(11)17-15(13)21/h1-8,13H,(H,17,21)/b19-18+", "smiles": "[Ni++].Clc1ccc(NN=C2C(=O)[N-]c3ccccc3C2=O)cc1.Clc4ccc(NN=C5C(=O)[N-]c6ccccc6C5=O)cc4"}, {"compound_id": 3230542, "pref_name": "BASIC BLUE 26", "inchikey": "LLWJPGAKXJBKKA-UHFFFAOYSA-N", "inchi": "InChI=1/C33H31N3.ClH/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26;/h5-23H,1-4H3;1H", "smiles": "[Cl-].CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(Nc4ccccc4)c5ccccc35"}, {"compound_id": 3262386, "pref_name": "2-METHYLBENZAMIDE", "inchikey": "XXUNIGZDNWWYED-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H2,9,10)", "smiles": "Cc1c(cccc1)C(=O)N"}, {"compound_id": 2324352, "pref_name": "ESMOLOL HYDROCHLORIDE", "inchikey": "GEKNCWBANDDJJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H", "smiles": "COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl"}, {"compound_id": 3250459, "pref_name": "TETRADEC-13-ENE-1,2-DIOL", "inchikey": "KLRIGFIZXKJATE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15/h2,14-16H,1,3-13H2", "smiles": "OCC(O)CCCCCCCCCCC=C"}, {"compound_id": 3456240, "pref_name": "2-AMINO-6-CHLORO-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "VPBZUJWYCLCZIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClN2O3/c11-4-1-2-6-5(3-4)8(14)7(9(12)15)10(13)16-6/h1-3H,13H2,(H2,12,15)", "smiles": "NC(=O)C1=C(N)Oc2ccc(Cl)cc2C1=O"}, {"compound_id": 3223321, "pref_name": "7-METHYLBENZ(A)ANTHRACENE", "inchikey": "DIIFUCUPDHMNIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14/c1-13-16-8-4-3-7-15(16)12-19-17(13)11-10-14-6-2-5-9-18(14)19/h2-12H,1H3", "smiles": "Cc1c2ccc3c(cccc3)c2cc2c1cccc2"}, {"compound_id": 2126078, "pref_name": "BRIVANIB ALANINATE", "inchikey": "LTEJRLHKIYCEOX-OCCSQVGLSA-N", "inchi": "InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1", "smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1"}, {"compound_id": 3228753, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 1,1'-(DIBUTYLSTANNYLENE) ESTER", "inchikey": "AWFFJJAOMMAGFE-BGSQTJHASA-L", "inchi": "InChI=1S/2C18H34O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-4-2;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*10-9-;;;", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3261729, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[5-(5-HYDROXY-3-OXODECYL)-2-METHOXYPHENOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "QWMJIWQZAQQMMV-NKLDDAGYSA-N", "inchi": "InChI=1S/C23H34O10/c1-3-4-5-6-14(24)12-15(25)9-7-13-8-10-16(31-2)17(11-13)32-23-20(28)18(26)19(27)21(33-23)22(29)30/h8,10-11,14,18-21,23-24,26-28H,3-7,9,12H2,1-2H3,(H,29,30)/t14?,18-,19-,20+,21-,23?/m0/s1", "smiles": "CCCCCC(CC(=O)CCc1ccc(c(c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC)O"}, {"compound_id": 3254270, "pref_name": "4-METHYL-2-(2-METHYLPROP-1-EN-1-YL)TETRAHYDRO-2H-PYRAN", "inchikey": "CZCBTSFUTPZVKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3", "smiles": "CC1CCOC(C1)C=C(C)C"}, {"compound_id": 3250455, "pref_name": "DICLOFURIME", "inchikey": "VHEJZMZHDUPRNV-DYTRJAOYSA-N", "inchi": "InChI=1S/C18H22Cl2N2O3/c1-4-22(5-2)10-12-25-21-18(15-7-6-11-24-15)13-8-9-14(23-3)17(20)16(13)19/h6-9,11H,4-5,10,12H2,1-3H3/b21-18+", "smiles": "CCN(CC)CCON=C(c1occc1)/c2ccc(OC)c(Cl)c2Cl"}, {"compound_id": 3449127, "pref_name": "METHYL PHENYLTHIOMETHYLCARBAMATE", "inchikey": "JKJZRZGTARAKPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2S/c1-12-9(11)10-7-13-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)", "smiles": "COC(=O)NCSc1ccccc1"}, {"compound_id": 3253005, "pref_name": "3,4,6-TRICHLORODIBENZOFURAN", "inchikey": "XEUHBCMRIXEBTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-8-5-4-7-6-2-1-3-9(14)11(6)16-12(7)10(8)15/h1-5H", "smiles": "ClC1=C2OC3=C(Cl)C(Cl)=CC=C3C2=CC=C1"}, {"compound_id": 3250164, "pref_name": "ETHYL 5-OXOPYRROLIDINE-2-ACETATE", "inchikey": "YWXNHKPRAUFNLS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO3/c1-2-12-8(11)5-6-3-4-7(10)9-6/h6H,2-5H2,1H3,(H,9,10)", "smiles": "O=C(OCC)CC1NC(=O)CC1"}, {"compound_id": 3252101, "pref_name": "3-ETHYL-2-[3-(3-ETHYL-5,6-DIMETHYL-3H-BENZOXAZOL-2-YLIDENE)PROP-1-ENYL]-5,6-DIMETHYLBENZOXAZOLIUM IODIDE", "inchikey": "XFGPBUWHEYUAMX-UHFFFAOYSA-M", "inchi": "InChI=1/C25H29N2O2.HI/c1-7-26-20-12-16(3)18(5)14-22(20)28-24(26)10-9-11-25-27(8-2)21-13-17(4)19(6)15-23(21)29-25;/h9-15H,7-8H2,1-6H3;1H/q+1;/p-1", "smiles": "[I-].O1C=2C=C(C(=CC2N(C1=CC=CC=3OC=4C=C(C(=CC4[N+]3CC)C)C)CC)C)C"}, {"compound_id": 3438689, "pref_name": "3-[2-(4-METHOXYPHENYL)ETHYL]-1,2,4-TRIAZOLE-5-THIONE", "inchikey": "MLLMCBNIDKELDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3OS/c1-15-9-5-2-8(3-6-9)4-7-10-12-11(16)14-13-10/h2-3,5-6H,4,7H2,1H3", "smiles": "COc1ccc(CCC2=NC(=S)N=N2)cc1"}, {"compound_id": 3237359, "pref_name": "ETHYL HYDROGEN (1)-CIS-CYCLOHEXANE-1,2-DICARBOXYLATE", "inchikey": "XGRJGTBLDJAHTL-SFYZADRCSA-N", "inchi": "InChI=1S/C10H16O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)/t7-,8+/m0/s1", "smiles": "CCOC(=O)C1CCCCC1C(=O)O"}, {"compound_id": 3196729, "pref_name": "TREFENTANIL", "inchikey": "RJSCINHYBGMIFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3", "smiles": "CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1"}, {"compound_id": 3441290, "pref_name": "BIS(DIETHOXYPHOSPHORYL)N1,N4-BIS[(4-CHLOROPHENYL)METHYLENEAMINO]PIPERAZINE-1,4-DICARBOXIMIDOTHIOATE", "inchikey": "BXCQSZCGHSNSSK-GNGADACMSA-N", "inchi": "InChI=1S/C28H38Cl2N6O6P2S2/c1-5-39-43(37,40-6-2)45-27(33-31-21-23-9-13-25(29)14-10-23)35-17-19-36(20-18-35)28(46-44(38,41-7-3)42-8-4)34-32-22-24-11-15-26(30)16-12-24/h9-16,21-22H,5-8,17-20H2,1-4H3/b31-21+,32-22+,33-27+,34-28+", "smiles": "CCOP(=O)(OCC)S\\C(=N\\N=C\\c1ccc(Cl)cc1)\\N2CCN(CC2)\\C(=N/N=C/c3ccc(Cl)cc3)\\SP(=O)(OCC)OCC"}, {"compound_id": 3216537, "pref_name": "(2E)-2-CYANO-3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID", "inchikey": "AFVLVVWMAFSXCK-VMPITWQZSA-N", "inchi": "InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+", "smiles": "C1=CC(=CC=C1C=C(C#N)C(=O)O)O"}, {"compound_id": 2319990, "pref_name": "OXALOACETATE", "inchikey": "KHPXUQMNIQBQEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)", "smiles": "O=C(O)CC(=O)C(=O)O"}, {"compound_id": 3239923, "pref_name": "DISODIUM 3-[[ETHYL[4-[[4-[(3-SULPHONATOPHENYL)AZO]-1-NAPHTHYL]AZO]PHENYL]AMINO]METHYL]BENZENESULPHONATE", "inchikey": "GYGVRMLIQVFLPE-UHFFFAOYSA-L", "inchi": "InChI=1/C31H27N5O6S2.2Na/c1-2-36(21-22-7-5-9-26(19-22)43(37,38)39)25-15-13-23(14-16-25)32-34-30-17-18-31(29-12-4-3-11-28(29)30)35-33-24-8-6-10-27(20-24)44(40,41)42;;/h3-20H,2,21H2,1H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=C3)N(CC4=CC=CC(=C4)S(=O)(=O)[O-])CC)C=5C=CC=CC25)C1"}, {"compound_id": 3218271, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2-(1-NAPHTHALENYL)-", "inchikey": "LPCGITYWEFRRFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11NO2/c20-17-14-9-3-4-10-15(14)18(21)19(17)16-11-5-7-12-6-1-2-8-13(12)16/h1-11H", "smiles": "O=C1N(C(=O)c2ccccc12)c3cccc4ccccc34"}, {"compound_id": 3228565, "pref_name": "STANNANE,PHENOXYTRIETHYL-", "inchikey": "JNLJTPIVUFSZCN-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H6O.3C2H5.Sn/c7-6-4-2-1-3-5-6;3*1-2;/h1-5,7H;3*1H2,2H3;/q;;;;+1/p-1", "smiles": "CC[Sn](|[O]c1ccccc1)(CC)CC"}, {"compound_id": 3240921, "pref_name": "INDANOFAN", "inchikey": "PMAAYIYCDXGUAP-UHFFFAOYNA-N", "inchi": "InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3/t20-/m1/s1", "smiles": "CCC1(CC2(CO2)c2cc(Cl)ccc2)C(=O)c2ccccc2C1=O"}, {"compound_id": 3197729, "pref_name": "MEGLUCYCLINE", "inchikey": "XGMLULRTOLXOOG-WXMJZEMGSA-N", "inchi": "InChI=1S/C29H37N3O13/c1-28(43)10-5-4-6-13(34)15(10)21(36)16-11(28)7-12-19(32(2)3)22(37)17(25(40)29(12,44)24(16)39)26(41)31-9-30-18-23(38)20(35)14(8-33)45-27(18)42/h4-6,11-12,14,16-20,23,27,30,33-35,38,42-44H,7-9H2,1-3H3,(H,31,41)/t11?,12?,14-,16?,17?,18-,19?,20-,23-,27+,28?,29?/m0/s1", "smiles": "CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)C(=C(/O)NCN[C@@H]5[C@H](O)O[C@@H](CO)[C@H](O)[C@H]5O)C1=O"}, {"compound_id": 3437343, "pref_name": "3-METHYL-2-(4'-CHLOROPHENYL)BENZOPYRON-4-ONE", "inchikey": "WGBFDGYDEUDJJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClO2/c1-10-15(18)13-4-2-3-5-14(13)19-16(10)11-6-8-12(17)9-7-11/h2-9H,1H3", "smiles": "CC1=C(Oc2ccccc2C1=O)c3ccc(Cl)cc3"}, {"compound_id": 3259769, "pref_name": "3,4,5-TRIFLUOROPHENYL 4'-PROPYL[1,1'-BI(CYCLOHEXANE)]-4-CARBOXYLATE", "inchikey": "SDAWLPKKYZMFEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29F3O2/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26)27-18-12-19(23)21(25)20(24)13-18/h12-17H,2-11H2,1H3/t14-,15-,16-,17+", "smiles": "CCCC1CCC(CC1)C1CCC(CC1)C(=O)OC1=CC(F)=C(F)C(F)=C1"}, {"compound_id": 3223359, "pref_name": "ACETALDEHYDE BIS(2,3-EPOXYPROPYL)ACETAL", "inchikey": "MIQWTCWXRZROTM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O4/c1-6(9-2-7-4-11-7)10-3-8-5-12-8/h6-8H,2-5H2,1H3", "smiles": "O(CC1OC1)C(OCC2OC2)C"}, {"compound_id": 3429202, "pref_name": "XANTHOPURPURIN", "inchikey": "WPWWKBNOXTZDQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H", "smiles": "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 3257661, "pref_name": "2-PROPANOL, 1,1\u2032-OXYBIS-, DIBENZOATE", "inchikey": "IZYUWBATGXUSIK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22O5/c1-15(24-19(21)17-9-5-3-6-10-17)13-23-14-16(2)25-20(22)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3", "smiles": "CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c2ccccc2"}, {"compound_id": 3195282, "pref_name": "3-(2-HYDROXYETHYL)-2,8-DIMETHYL-4H-PYRIDO(1,2-A)PYRIMIDIN-4-ONE", "inchikey": "RCYCYRNOSOZWAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-8-3-5-14-11(7-8)13-9(2)10(4-6-15)12(14)16/h3,5,7,15H,4,6H2,1-2H3", "smiles": "Cc1cc2nc(C)c(CCO)c(=O)n2cc1"}, {"compound_id": 3453340, "pref_name": "N-(2-METHOXY-5-NITROPHENYL)-2-NITROBENZENESULFONAMIDE", "inchikey": "RWGQWCJYMQVYDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O7S/c1-23-12-7-6-9(15(17)18)8-10(12)14-24(21,22)13-5-3-2-4-11(13)16(19)20/h2-8,14H,1H3", "smiles": "COc1ccc(cc1NS(=O)(=O)c2ccccc2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3446599, "pref_name": "3-CHLORO-N2-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-N6-METHYL-5-(TRIFLUOROMETHYL)PYRIDINE-2,6-DIAMINE", "inchikey": "JYRXIDDMOJYCNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl2F6N5O4/c1-23-11-5(14(20,21)22)2-6(15)12(25-11)24-9-7(26(28)29)3-4(13(17,18)19)8(16)10(9)27(30)31/h2-3H,1H3,(H2,23,24,25)", "smiles": "CNc1nc(Nc2c(cc(c(Cl)c2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])c(Cl)cc1C(F)(F)F"}, {"compound_id": 3459562, "pref_name": "6-(2,6-DICHLORO-4-METHYLPHENYL)-5H-PYRROLO[3,4-B]PYRAZINE-5,7(6H)-DIONE", "inchikey": "HJASACHYAZPNBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2N3O2/c1-6-4-7(14)11(8(15)5-6)18-12(19)9-10(13(18)20)17-3-2-16-9/h2-5H,1H3", "smiles": "Cc1cc(Cl)c(N2C(=O)c3nccnc3C2=O)c(Cl)c1"}, {"compound_id": 3243100, "pref_name": "BENZENESULFONAMIDE, N-[4-DIAZO-2-[[(2-ETHYLPHENYL)AMINO]SULFONYL]-2,5-CYCLOHEXADIEN-1-YLIDENE]-4-METHYL-", "inchikey": "ORKGLYPHVVPLHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4O4S2/c1-3-16-6-4-5-7-19(16)24-31(28,29)21-14-17(23-22)10-13-20(21)25-30(26,27)18-11-8-15(2)9-12-18/h4-14,24H,3H2,1-2H3/b25-20+", "smiles": "CCc1c(NS(=O)(=O)C2=CC(=[N+]=[N-])C=CC2=NS(=O)(=O)c2ccc(C)cc2)cccc1"}, {"compound_id": 3229159, "pref_name": "3-NITROPHENYLHYDRAZINE", "inchikey": "JFILLLZWNHOVHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O2/c7-8-5-2-1-3-6(4-5)9(10)11/h1-4,8H,7H2", "smiles": "NNc1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3242222, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 11 EO", "inchikey": "WFPASNLQXJAYGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H76O15/c1-2-3-4-5-6-7-8-9-10-11-13-42-15-17-44-19-21-46-23-25-48-27-29-50-31-33-52-34-32-51-30-28-49-26-24-47-22-20-45-18-16-43-14-12-38(41)53-36-37(40)35-39/h37,39-40H,2-36H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3231941, "pref_name": "AMMONIUM 4,8-DIOXA-3H-PERFLUORONONANOATE", "inchikey": "PLWXPXSPYCHPTF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H2F12O4.H3N/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19;/h1H,(H,20,21);1H3", "smiles": "[NH4+].[O-]C(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F"}, {"compound_id": 3460952, "pref_name": "5-O-METHYLLATIFOLIN", "inchikey": "NKFNPUQSPATHPN-GFCCVEGCSA-N", "inchi": "InChI=1S/C18H20O4/c1-5-12(13-8-6-7-9-15(13)19)14-10-17(21-3)18(22-4)11-16(14)20-2/h5-12,19H,1H2,2-4H3/t12-/m1/s1", "smiles": "COc1cc(OC)c(cc1OC)[C@H](C=C)c2ccccc2O"}, {"compound_id": 3451845, "pref_name": "2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)-N-(2-METHOXYBENZYL)ACETAMIDE", "inchikey": "AHVBMPJOUUHPDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O4S/c1-14-21-20(16-9-5-7-11-18(16)30(27,28)24(21)2)23-25(14)13-19(26)22-12-15-8-4-6-10-17(15)29-3/h4-11H,12-13H2,1-3H3,(H,22,26)", "smiles": "COc1ccccc1CNC(=O)Cn2nc3c4ccccc4S(=O)(=O)N(C)c3c2C"}, {"compound_id": 3231230, "pref_name": "2,4(1H,3H)-PYRIMIDINEDIONE, 6-(CHLOROMETHYL)-", "inchikey": "VCFXBAPEXBTNEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClN2O2/c6-2-3-1-4(9)8-5(10)7-3/h1H,2H2,(H2,7,8,9,10)", "smiles": "ClCc1cc(=O)[nH]c(=O)[nH]1"}, {"compound_id": 2125565, "pref_name": "URIDINE TRIACETATE", "inchikey": "AUFUWRKPQLGTGF-FMKGYKFTSA-N", "inchi": "InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1", "smiles": "CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O"}, {"compound_id": 3219027, "pref_name": "DIHEXADECENYL HYDROGEN PHOSPHATE", "inchikey": "LKCZDBORQLFPRP-UHFFFAOYSA-N", "inchi": "InChI=1/C32H63O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32H,3-28H2,1-2H3,(H,33,34)", "smiles": "O=P(O)(OC=CCCCCCCCCCCCCCC)OC=CCCCCCCCCCCCCCC"}, {"compound_id": 3251096, "pref_name": "VINCALEUKOBLASTINE, O4-DEACETYL-, 4-ESTER WITH N,N-DIMETHYLGLYCINE", "inchikey": "YNSIUGHLISOIRQ-LINLFQKESA-N", "inchi": "InChI=1S/C48H63N5O9/c1-9-44(57)24-29-25-47(42(55)60-7,38-31(16-20-52(26-29)28-44)30-14-11-12-15-34(30)49-38)33-22-32-35(23-36(33)59-6)51(5)40-46(32)18-21-53-19-13-17-45(10-2,39(46)53)41(48(40,58)43(56)61-8)62-37(54)27-50(3)4/h11-15,17,22-23,29,39-41,49,57-58H,9-10,16,18-21,24-28H2,1-8H3/t29?,39-,40+,41+,44-,45+,46+,47-,48-/m0/s1", "smiles": "CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)CN(C)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1"}, {"compound_id": 3238558, "pref_name": "ZALTOPROFEN S-OXIDE", "inchikey": "BMXFBJRSBWVAIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O4S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)22(15)21/h2-8,10H,9H2,1H3,(H,19,20)", "smiles": "CC(c1ccc2c(c1)CC(=O)c1ccccc1S2=O)C(=O)O"}, {"compound_id": 3434867, "pref_name": "ALLYL DODECANOATE", "inchikey": "ZQMAPKVSTSACQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-15(16)17-14-4-2/h4H,2-3,5-14H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCC=C"}, {"compound_id": 3441469, "pref_name": "(S)-ETHYL 2-(3-((6-CHLOROPYRIDIN-3-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)PROPANOATE", "inchikey": "QFWSLJDTNQMVPQ-JTQLQIEISA-N", "inchi": "InChI=1S/C14H19ClN6O4/c1-3-25-13(22)10(2)20-8-17-14(18-21(23)24)19(9-20)7-11-4-5-12(15)16-6-11/h4-6,10H,3,7-9H2,1-2H3,(H,17,18)/t10-/m0/s1", "smiles": "CCOC(=O)[C@H](C)N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1"}, {"compound_id": 3433046, "pref_name": "2,6-DIFLUORO-N-(4-(1,1,1,3,3,3-HEXAFLUOROPROPAN-2-YLOXY)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "IRXXOYNTRSDNLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10F8N2O3/c18-10-2-1-3-11(19)12(10)13(28)27-15(29)26-8-4-6-9(7-5-8)30-14(16(20,21)22)17(23,24)25/h1-7,14H,(H2,26,27,28,29)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(OC(C(F)(F)F)C(F)(F)F)cc2"}, {"compound_id": 3445124, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 3,5-DICHLOROBENZOATE", "inchikey": "YJMGOAZMAYCSCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl2NO4/c18-11-7-10(8-12(19)9-11)17(23)24-6-5-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-4,7-9H,5-6H2", "smiles": "Clc1cc(Cl)cc(c1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3123062, "pref_name": "CHOLYLSARCOSINE C-11", "inchikey": "DRRMEMPJCIGHMB-AWKXEPQSSA-N", "inchi": "InChI=1S/C27H45NO6/c1-15(5-8-23(32)28(4)14-24(33)34)18-6-7-19-25-20(13-22(31)27(18,19)3)26(2)10-9-17(29)11-16(26)12-21(25)30/h15-22,25,29-31H,5-14H2,1-4H3,(H,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,25+,26+,27-/m1/s1/i4-1", "smiles": "C[C@H](CCC(=O)N([11CH3])CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3200527, "pref_name": "C12 ALCOHOL, 2 EO, 6 PO", "inchikey": "ZTMXWPRFWXOWHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O9/c1-8-9-10-11-12-13-14-15-16-17-19-37-23-29(2)39-25-31(4)41-27-33(6)43-28-34(7)42-26-32(5)40-24-30(3)38-22-21-36-20-18-35/h29-35H,8-28H2,1-7H3", "smiles": "CCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCO)C)C"}, {"compound_id": 3196008, "pref_name": "PYRAZINE, 2-METHOXY-6-(2-METHYLPROPYL)-", "inchikey": "LXCCBDKCWSQJKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O/c1-7(2)4-8-5-10-6-9(11-8)12-3/h5-7H,4H2,1-3H3", "smiles": "COc1cncc(CC(C)C)n1"}, {"compound_id": 2320482, "pref_name": "5-METHYL-2'-FLUOROARAURACIL", "inchikey": "GBBJCSTXCAQSSJ-JVZYCSMKSA-N", "inchi": "InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m1/s1", "smiles": "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O"}, {"compound_id": 3210152, "pref_name": "HEXANOIC ACID, 2-ETHYL-, COMPD. WITH 2,2',2''-NITRILOTRIS[ETHANOL](1:1)", "inchikey": "WOIZEJSXFHDUNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2.C6H15NO3/c1-3-5-6-7(4-2)8(9)10;8-4-1-7(2-5-9)3-6-10/h7H,3-6H2,1-2H3,(H,9,10);8-10H,1-6H2", "smiles": "CCCCC(CC)C(O)=O.OCCN(CCO)CCO"}, {"compound_id": 3224391, "pref_name": "2-[4-[(2-CHLORO-4-NITROPHENYL)AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]ETHYL (3,4-DICHLOROPHENYL)CARBAMATE", "inchikey": "DVXXSTYDEFYGNU-UHFFFAOYSA-N", "inchi": "InChI=1/C19H15Cl3N6O5/c1-10-17(25-24-16-5-3-12(28(31)32)9-15(16)22)18(29)27(26-10)6-7-33-19(30)23-11-2-4-13(20)14(21)8-11/h2-5,8-9,17H,6-7H2,1H3,(H,23,30)", "smiles": "O=C(OCCN1N=C(C)C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C1=O)NC3=CC=C(Cl)C(Cl)=C3"}, {"compound_id": 3217874, "pref_name": "N-METHYLATROPINIUM BROMIDE", "inchikey": "PIPAJLPNWZMYQA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1", "smiles": "C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3"}, {"compound_id": 3427653, "pref_name": "PHENYL(PHENYLSULFONYL)AMINE", "inchikey": "XAUGWFWQVYXATQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H", "smiles": "O=S(=O)(Nc1ccccc1)c2ccccc2"}, {"compound_id": 3433702, "pref_name": "N-(1-(2-TERT-BUTYL-2-(3,5-DIMETHYLBENZOYL)-1-(4-ETHYLBENZOYL)HYDRAZINYLTHIO)-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "OHQIJPWWPDREHI-BVNFUTIRSA-N", "inchi": "InChI=1S/C31H36ClN7O4S/c1-7-23-8-11-25(12-9-23)29(41)38(37(31(4,5)6)28(40)26-17-21(2)16-22(3)18-26)44-36-15-14-35(30(36)34-39(42)43)20-24-10-13-27(32)33-19-24/h8-13,16-19H,7,14-15,20H2,1-6H3/b34-30-", "smiles": "CCc1ccc(cc1)C(=O)N(SN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])N(C(=O)c4cc(C)cc(C)c4)C(C)(C)C"}, {"compound_id": 3447724, "pref_name": "3-(4-BROMO-3-(TRIFLUOROMETHYL)PHENOXY)-N-(2,4-DIFLUOROPHENYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "HZZYDTISJJCIKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11BrF5N3O2/c1-27-8-11(16(28)25-15-5-2-9(20)6-14(15)21)17(26-27)29-10-3-4-13(19)12(7-10)18(22,23)24/h2-8H,1H3,(H,25,28)", "smiles": "Cn1cc(C(=O)Nc2ccc(F)cc2F)c(Oc3ccc(Br)c(c3)C(F)(F)F)n1"}, {"compound_id": 3258975, "pref_name": "MC-ER", "inchikey": "ONKWEJXQUSPSTI-CGABAVKJSA-N", "inchi": "InChI=1S/C48H70N10O14/c1-25(23-26(2)36(72-8)24-31-13-10-9-11-14-31)16-17-32-27(3)40(62)56-35(46(68)69)18-20-37(59)58(7)30(6)43(65)52-29(5)42(64)55-34(19-21-38(60)61)45(67)57-39(47(70)71)28(4)41(63)54-33(44(66)53-32)15-12-22-51-48(49)50/h9-11,13-14,16-17,23,26-29,32-36,39H,6,12,15,18-22,24H2,1-5,7-8H3,(H,52,65)(H,53,66)(H,54,63)(H,55,64)(H,56,62)(H,57,67)(H,60,61)(H,68,69)(H,70,71)(H4,49,50,51)/b17-16+,25-23+/t26-,27-,28-,29+,32-,33-,34-,35+,36-,39+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCC(O)=O)=O)=O)=O)=O"}, {"compound_id": 3448834, "pref_name": "(2R,3S,3AS,5R,9BR)-2,5-DIETHYL-3-(2-FLUOROBENZYLOXY)-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "ZUIHWROEKOMNDU-YXIAPDDASA-N", "inchi": "InChI=1S/C22H25FO3/c1-3-18-15-10-6-7-11-16(15)20-22(25-18)21(19(4-2)26-20)24-13-14-9-5-8-12-17(14)23/h5-12,18-22H,3-4,13H2,1-2H3/t18-,19-,20-,21+,22+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](O[C@H](CC)c3ccccc23)[C@H]1OCc4ccccc4F"}, {"compound_id": 3459452, "pref_name": "4-(5-(BENZYLTHIO)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)PYRIDINE", "inchikey": "ANYBMXYKWKYTSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4S/c1-3-7-16(8-4-1)15-25-20-23-22-19(17-11-13-21-14-12-17)24(20)18-9-5-2-6-10-18/h1-14H,15H2", "smiles": "C(Sc1nnc(c2ccncc2)n1c3ccccc3)c4ccccc4"}, {"compound_id": 3460428, "pref_name": "1,3-DIOLEOYL-2-LINOLEIN", "inchikey": "UBFOEWXGSAZLKS-FVCHKXIASA-N", "inchi": "InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,54H,4-17,19-20,22-24,31-53H2,1-3H3/b21-18-,28-25-,29-26-,30-27-", "smiles": "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC"}, {"compound_id": 3460321, "pref_name": "1-(3-CHLORO-2-(2-CHLOROPHENYL)-4-OXOAZETIDIN-1-YL)-3-(2-OXO-2-(10H-PHENOTHIAZIN-10-YL)ETHYL)UREA", "inchikey": "AUYFIGJFYHRYFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18Cl2N4O3S/c25-15-8-2-1-7-14(15)22-21(26)23(32)30(22)28-24(33)27-13-20(31)29-16-9-3-5-11-18(16)34-19-12-6-4-10-17(19)29/h1-12,21-22H,13H2,(H2,27,28,33)", "smiles": "ClC1C(N(NC(=O)NCC(=O)N2c3ccccc3Sc4ccccc24)C1=O)c5ccccc5Cl"}, {"compound_id": 3256631, "pref_name": "2-AMINO-4-CHLOROBENZOTHIAZOLE", "inchikey": "OEQQFQXMCPMEIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)", "smiles": "Nc1nc2c(s1)cccc2Cl"}, {"compound_id": 3255731, "pref_name": "1-ISOCYANATO-3-(ISOCYANATOMETHYL)-1-METHYLCYCLOHEXANE", "inchikey": "KHXVVWQPIQVNRH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O2/c1-10(12-8-14)4-2-3-9(5-10)6-11-7-13/h9H,2-6H2,1H3", "smiles": "O=C=NCC1CCCC(N=C=O)(C)C1"}, {"compound_id": 3233527, "pref_name": "2-ETHOXYETHYL 2-CYANOACRYLATE", "inchikey": "IQDPHMACOQAPBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3/c1-3-11-4-5-12-8(10)7(2)6-9/h2-5H2,1H3", "smiles": "CCOCCOC(=O)C(=C)C#N"}, {"compound_id": 2320588, "pref_name": "PYROGALLOL", "inchikey": "WQGWDDDVZFFDIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H", "smiles": "Oc1cccc(O)c1O"}, {"compound_id": 3237946, "pref_name": "TRIFLURALIN", "inchikey": "ZSDSQXJSNMTJDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3", "smiles": "CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O"}, {"compound_id": 3450312, "pref_name": "1-METHYL-N-(2-(PENTAN-2-YL)THIOPHEN-3-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "MPSYGJQMEVNFKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18F3N3OS/c1-4-5-9(2)12-11(6-7-23-12)19-14(22)10-8-21(3)20-13(10)15(16,17)18/h6-9H,4-5H2,1-3H3,(H,19,22)", "smiles": "CCCC(C)c1sccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3244262, "pref_name": "2,4,4',6-TETRABROMOBIPHENYL", "inchikey": "QOYZOHLNXSXCTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H", "smiles": "BrC1=CC=C(C=C1)C1=C(Br)C=C(Br)C=C1Br;Brc1ccc(cc1)c2c(Br)cc(Br)cc2Br"}, {"compound_id": 3197274, "pref_name": "NITRILES, C14-18 AND C16-18-UNSATD.", "inchikey": "DKFZYDUFFFAINA-NYLCCMIJSA-N", "inchi": "InChI=1S/C16H25N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,11-14H,2-5,8-10,15H2,1H3/b7-6+,12-11+,14-13+", "smiles": "CCCCC/C=C/CCC/C=C/C=C/CC#N"}, {"compound_id": 3438814, "pref_name": "9-[4-(PENTAN-2-YL)PIPERAZINE-1-CARBONYL]-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "OCAXSQKHIJNDMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N3O2S/c1-3-4-15(2)24-8-10-25(11-9-24)22(27)16-5-6-20-18(13-16)17-7-12-28-14-19(17)21(26)23-20/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,23,26)", "smiles": "CCCC(C)N1CCN(CC1)C(=O)c2ccc3NC(=O)C4=C(CCSC4)c3c2"}, {"compound_id": 3197549, "pref_name": "TETRADECANE-7-SULFONIC ACID", "inchikey": "MZBFYGYTZIZFQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O3S/c1-3-5-7-9-11-13-14(18(15,16)17)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,15,16,17)", "smiles": "O=S(=O)(O)C(CCCCCCC)CCCCCC"}, {"compound_id": 2321349, "pref_name": "AMMONIA SOLUTION, STRONG", "inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N", "inchi": "InChI=1S/H3N/h1H3", "smiles": "N"}, {"compound_id": 3247799, "pref_name": "N-(P-CHLOROPHENYL)-2-CYANO-2-[2,3-DIHYDRO-3-[TETRAHYDRO-2,4,6-TRIOXO-1-P-TOLYLPYRIMIDIN-5(2H)-YLIDENE]-1H-ISOINDOL-1-YLIDENE]ACETAMIDE", "inchikey": "CFLMHSCXKUSYRU-UHFFFAOYSA-N", "inchi": "InChI=1/C28H18ClN5O4/c1-15-6-12-18(13-7-15)34-27(37)22(26(36)33-28(34)38)24-20-5-3-2-4-19(20)23(32-24)21(14-30)25(35)31-17-10-8-16(29)9-11-17/h2-13,32H,1H3,(H,31,35)(H,33,36,38)", "smiles": "N#CC(C(=O)NC1=CC=C(Cl)C=C1)=C2NC(C=3C=CC=CC32)=C4C(=O)NC(=O)N(C4=O)C5=CC=C(C=C5)C"}, {"compound_id": 3247279, "pref_name": "ALLYLTRIS(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)STANNANE", "inchikey": "RMDIHFFKXXTNGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/3C8H4F13.C3H5.Sn/c3*1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;1-3-2;/h3*1-2H2;3H,1-2H2;", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Sn](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC=C"}, {"compound_id": 3448007, "pref_name": "2,2-DICHLORO-N-(2-CHLOROPHENETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "YRMDRJSPJRDRIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Cl3NO/c1-3-14(10(2)15(14,17)18)13(20)19-9-8-11-6-4-5-7-12(11)16/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2ccccc2Cl"}, {"compound_id": 3199202, "pref_name": "1,3-DIMETHYL-5-ETHYLBENZENE", "inchikey": "LMAUULKNZLEMGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-4-10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3", "smiles": "CCc1cc(C)cc(C)c1"}, {"compound_id": 3445140, "pref_name": "1-(4-IODOPHENYL)-3-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)UREA", "inchikey": "ORPIVWZKGJCSPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13IN4O2/c1-10-18-14-5-3-2-4-13(14)15(22)21(10)20-16(23)19-12-8-6-11(17)7-9-12/h2-9H,1H3,(H2,19,20,23)", "smiles": "CC1=Nc2ccccc2C(=O)N1NC(=O)Nc3ccc(I)cc3"}, {"compound_id": 3239051, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-DIHYDROXY-4,5-BIS(PHENYLAMINO)-", "inchikey": "NILBWBQAUNENGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18N2O4/c29-19-13-11-17(27-15-7-3-1-4-8-15)21-23(19)26(32)24-20(30)14-12-18(22(24)25(21)31)28-16-9-5-2-6-10-16/h1-14,27-30H", "smiles": "Oc1ccc(Nc2ccccc2)c2c1C(=O)c1c(O)ccc(Nc3ccccc3)c1C2=O"}, {"compound_id": 3194738, "pref_name": "11\u00df,21-DIHYDROXYPREGNA-1,4,16-TRIENE-3,20-DIONE 21-ACETATE", "inchikey": "ABGUZAVIFZZDDZ-MHYQPVDNSA-N", "inchi": "InChI=1/C23H28O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h7-10,16-17,19,21,26H,4-6,11-12H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC=C(C(=O)COC(=O)C)C4(C)CC(O)C32)C"}, {"compound_id": 3204713, "pref_name": "P-METHYLBENZYL BENZOATE", "inchikey": "VHSYVZKRJCCJMK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O2/c1-12-7-9-13(10-8-12)11-17-15(16)14-5-3-2-4-6-14/h2-10H,11H2,1H3", "smiles": "O=C(OCC1=CC=C(C=C1)C)C=2C=CC=CC2"}, {"compound_id": 3202790, "pref_name": "2(1H)-QUINOLINONE, 4-HYDROXY-1-METHYL-3-[(4-NITROPHENYL)AZO]-", "inchikey": "LIXFTPSDEROCQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4O4/c1-19-13-5-3-2-4-12(13)15(21)14(16(19)22)18-17-10-6-8-11(9-7-10)20(23)24/h2-9,17H,1H3/b18-14-", "smiles": "CN1C(=O)/C(=NNc2ccc(cc2)[N+](=O)[O-])/C(=O)c2ccccc12"}, {"compound_id": 3446082, "pref_name": "1-ETHYL-6-FLUORO-3-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)-7-(PIPERAZIN-1-YL)QUINOLIN-4(1H)-ONE", "inchikey": "OHSLGJBPUBZUBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22FN5O2/c1-2-28-14-17(23-27-26-22(31-23)15-6-4-3-5-7-15)21(30)16-12-18(24)20(13-19(16)28)29-10-8-25-9-11-29/h3-7,12-14,25H,2,8-11H2,1H3", "smiles": "CCN1C=C(C(=O)c2cc(F)c(cc12)N3CCNCC3)c4oc(nn4)c5ccccc5"}, {"compound_id": 3431457, "pref_name": "N-[2(3-CARBOXYL-9-BENZYL-CARBOLINE-1-YL)ETHYL-1-YL]-THREONINE ", "inchikey": "KCKANAFKFVDILK-QRQCRPRQSA-N", "inchi": "InChI=1S/C25H25N3O5/c1-15(29)22(25(32)33)26-12-11-19-23-18(13-20(27-19)24(30)31)17-9-5-6-10-21(17)28(23)14-16-7-3-2-4-8-16/h2-10,13,15,22,26,29H,11-12,14H2,1H3,(H,30,31)(H,32,33)/t15-,22+/m1/s1", "smiles": "C[C@@H](O)[C@H](NCCc1nc(cc2c3ccccc3n(Cc4ccccc4)c12)C(=O)O)C(=O)O"}, {"compound_id": 3236361, "pref_name": "ETBICYPHAT", "inchikey": "BYEFHDZWRALTEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11O4P/c1-2-6-3-8-11(7,9-4-6)10-5-6/h2-5H2,1H3", "smiles": "CCC12COP(=O)(OC1)OC2"}, {"compound_id": 3437050, "pref_name": "7H-3-PROPYL-6-PHENYL-7-ISO-PROPOXY-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "IBWUUBFOMVDDBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4OS/c1-4-8-13-17-18-16-20(13)19-14(12-9-6-5-7-10-12)15(22-16)21-11(2)3/h5-7,9-11,15H,4,8H2,1-3H3", "smiles": "CCCc1nnc2SC(OC(C)C)C(=Nn12)c3ccccc3"}, {"compound_id": 2127851, "pref_name": "PIRIBEDIL", "inchikey": "OQDPVLVUJFGPGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2", "smiles": "c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1"}, {"compound_id": 3232699, "pref_name": "2-(2-BENZOFURYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "PGSMDUFTIPXLAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N2O2/c1-2-6-11(7-3-1)15-17-18-16(20-15)14-13-9-5-4-8-12(13)10-19-14/h1-10H", "smiles": "o1cc2ccccc2c1c1nnc(o1)c1ccccc1"}, {"compound_id": 2124570, "pref_name": "MEDROXYPROGESTERONE ACETATE", "inchikey": "PSGAAPLEWMOORI-PEINSRQWSA-N", "inchi": "InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1", "smiles": "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3447846, "pref_name": "3-(HYDROXY(3,4,5-TRIMETHOXYPHENYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "XLFPTKHNMIKBIJ-PFONDFGASA-N", "inchi": "InChI=1S/C17H21NO6/c1-9(2)18-8-11(19)14(17(18)21)15(20)10-6-12(22-3)16(24-5)13(7-10)23-4/h6-7,9,20H,8H2,1-5H3/b15-14-", "smiles": "COc1cc(cc(OC)c1OC)\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 3220675, "pref_name": "PSYCHOSINE", "inchikey": "HHJTWTPUPVQKNA-COTUJBGDSA-N", "inchi": "InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21+,22+,23-,24-/m1/s1", "smiles": "CCCCCCCCCCCCCC=CC(O)C(N)COC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3221306, "pref_name": "CARBONIC ACID, BARIUM SALT (1:1)", "inchikey": "AYJRCSIUFZENHW-UHFFFAOYSA-L", "inchi": "InChI=1S/CH2O3.Ba/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2", "smiles": "[Ba++].[O-]C([O-])=O"}, {"compound_id": 3261134, "pref_name": "2-CHLORO-3-ETHYLBENZOXAZOLIUM TETRAFLUOROBORATE", "inchikey": "MLQZANYFUYLJRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClNO/c1-2-11-7-5-3-4-6-8(7)12-9(11)10/h3-6H,2H2,1H3/q+1", "smiles": "F[B-](F)(F)F.CC[n+]1c(Cl)oc2c1cccc2"}, {"compound_id": 3217794, "pref_name": "TETRASODIUM 5-[[4-CHLORO-6-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "VEJNUEOLNOYTLZ-UHFFFAOYSA-J", "inchi": "InChI=1/C27H22ClN7O16S5.4Na/c28-25-31-26(29-15-4-3-5-16(12-15)52(37,38)9-8-51-56(48,49)50)33-27(32-25)30-19-13-17(53(39,40)41)10-14-11-21(55(45,46)47)23(24(36)22(14)19)35-34-18-6-1-2-7-20(18)54(42,43)44;;;;/h1-7,10-13,36H,8-9H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,29,30,31,32,33);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC(=CC4=CC(=C(N=NC=5C=CC=CC5S(=O)(=O)[O-])C(O)=C43)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3227513, "pref_name": "BDE-205", "inchikey": "CVMKCYDBEYHNBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br8O/c13-4-1-3(2-5(14)6(4)15)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H", "smiles": "BrC1=CC(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=CC(Br)=C1Br"}, {"compound_id": 3213492, "pref_name": "1-BROMO-2,3-DIFLUOROBENZENE", "inchikey": "RKWWASUTWAFKHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrF2/c7-4-2-1-3-5(8)6(4)9/h1-3H", "smiles": "Fc1cccc(Br)c1F"}, {"compound_id": 3438158, "pref_name": "MAGNOLONE", "inchikey": "RYPHKZUVFXPUMU-PDSXEYIOSA-N", "inchi": "InChI=1S/C21H22O7/c1-24-16-5-3-12(7-18(16)25-2)20(23)15-10-26-21(14(15)9-22)13-4-6-17-19(8-13)28-11-27-17/h3-8,14-15,21-22H,9-11H2,1-2H3/t14-,15+,21+/m0/s1", "smiles": "COc1ccc(cc1OC)C(=O)[C@@H]2CO[C@@H]([C@H]2CO)c3ccc4OCOc4c3"}, {"compound_id": 3240252, "pref_name": "PROPANENITRILE, 3-(BUTYLPHENYLAMINO)-", "inchikey": "KMGZOJSHGRNXOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2/c1-2-3-11-15(12-7-10-14)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,11-12H2,1H3", "smiles": "CCCCN(CCC#N)c1ccccc1"}, {"compound_id": 3202106, "pref_name": "(1-HYDROXYETHYLENE)DIPHOSPHONIC ACID", "inchikey": "VPTUPAVOBUEXMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8O7P2/c3-2(11(7,8)9)1-10(4,5)6/h2-3H,1H2,(H2,4,5,6)(H2,7,8,9)", "smiles": "OC(CP(O)(O)=O)P(O)(O)=O"}, {"compound_id": 3459409, "pref_name": "N2-(4-AMINO-2-METHYLQUINOLIN-6-YL)-N4,N4-DIETHYL-N6-(QUINOLIN-6-YL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "YSBNFKTUVYZORY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N9/c1-4-35(5-2)26-33-24(30-18-8-10-22-17(14-18)7-6-12-28-22)32-25(34-26)31-19-9-11-23-20(15-19)21(27)13-16(3)29-23/h6-15H,4-5H2,1-3H3,(H2,27,29)(H2,30,31,32,33,34)", "smiles": "CCN(CC)c1nc(Nc2ccc3ncccc3c2)nc(Nc4ccc5nc(C)cc(N)c5c4)n1"}, {"compound_id": 3439217, "pref_name": "3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-5-(4-PYRIDIN-2-YLPIPERAZIN-1-YLMETHYL)-2-P-TOLYL-THIAZOLIDIN-4-ONE", "inchikey": "MFAMOPUOBNKRKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H41N9O4S/c1-26-8-10-28(11-9-26)38-50(37(52)34(55-38)25-48-19-21-49(22-20-48)35-7-5-6-18-42-35)30-14-12-29(13-15-30)43-39-44-40(47(3)4)46-41(45-39)53-31-16-17-32-27(2)23-36(51)54-33(32)24-31/h5-18,23-24,34,38H,19-22,25H2,1-4H3,(H,43,44,45,46)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SC(CN4CCN(CC4)c5ccccn5)C3=O)c6ccc(C)cc6)nc(Oc7ccc8C(=CC(=O)Oc8c7)C)n1"}, {"compound_id": 3225621, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-DINITRO-", "inchikey": "MBIJFIUDKPXMAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)12-8(13)4-2-6-10(12)16(21)22/h1-6H", "smiles": "[O-][N+](=O)c1cccc2c1C(=O)c1c(cccc1[N+](=O)[O-])C2=O"}, {"compound_id": 3196156, "pref_name": "1-ACETYL-1H-INDOLE", "inchikey": "UUCUQJHYUPXDHN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3", "smiles": "O=C(N1C=CC=2C=CC=CC21)C"}, {"compound_id": 3216472, "pref_name": "BENZYL[2-[ETHYL[3-METHYL-4-[(3-PHENYL-1,2,4-THIADIAZOL-5-YL)AZO]PHENYL]AMINO]ETHYL]DIMETHYLAMMONIUM METHYL SULPHATE", "inchikey": "RIYYESAGBCPJQN-UHFFFAOYSA-M", "inchi": "InChI=1/C28H33N6S.CH4O4S/c1-5-33(18-19-34(3,4)21-23-12-8-6-9-13-23)25-16-17-26(22(2)20-25)30-31-28-29-27(32-35-28)24-14-10-7-11-15-24;1-5-6(2,3)4/h6-17,20H,5,18-19,21H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "[O-]S(=O)(=O)OC.C[N+](C)(Cc1ccccc1)CCN(CC)c4ccc(N=Nc2nc(ns2)c3ccccc3)c(C)c4"}, {"compound_id": 3193271, "pref_name": "1-METHYLHEPTYL CHLOROACETATE", "inchikey": "IJDHTIMWHATBKH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19ClO2/c1-3-4-5-6-7-9(2)13-10(12)8-11/h9H,3-8H2,1-2H3", "smiles": "O=C(OC(C)CCCCCC)CCl"}, {"compound_id": 3249238, "pref_name": "5-THIAZOLECARBOXYLIC ACID, 4-METHYL-", "inchikey": "ZGWGSEUMABQEMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO2S/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)", "smiles": "Cc1c(scn1)C(=O)O"}, {"compound_id": 3456605, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(4-FLUOROPHENYL)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "MFSFZSVKXMIRIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19FN2OS/c1-13-12-24(19(25)18(13)14-8-10-15(22)11-9-14)21(2,3)20-23-16-6-4-5-7-17(16)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccc(F)cc4"}, {"compound_id": 3455907, "pref_name": "ETHYL 4-(2-BENZYLHEPTYLOXY)BENZOATE ", "inchikey": "QPMHXSVXHQZZHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30O3/c1-3-5-7-12-20(17-19-10-8-6-9-11-19)18-26-22-15-13-21(14-16-22)23(24)25-4-2/h6,8-11,13-16,20H,3-5,7,12,17-18H2,1-2H3", "smiles": "CCCCCC(COc1ccc(cc1)C(=O)OCC)Cc2ccccc2"}, {"compound_id": 3229116, "pref_name": "DISODIUM 5-[[2-METHOXY-5-METHYL-4-[(4-NITRO-2-SULPHONATOPHENYL)AZO]PHENYL]AZO]SALICYLATE", "inchikey": "DJOAHDBMINEIHB-UHFFFAOYSA-L", "inchi": "InChI=1/C21H17N5O9S.2Na/c1-11-7-17(25-22-12-3-6-18(27)14(8-12)21(28)29)19(35-2)10-16(11)24-23-15-5-4-13(26(30)31)9-20(15)36(32,33)34;;/h3-10,27H,1-2H3,(H,28,29)(H,32,33,34);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC(=C(N=NC3=CC=C(C=C3S(=O)(=O)[O-])[N+](=O)[O-])C=C2OC)C)=CC=C1O"}, {"compound_id": 3260230, "pref_name": "1,1'-(4-CHLORO-1-BUTENYLIDENE)BISBENZENE", "inchikey": "XGOZGDXXUIRGTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl/c17-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-12H,7,13H2", "smiles": "ClCCC=C(c1ccccc1)c1ccccc1"}, {"compound_id": 3242107, "pref_name": "(Z)-N-(3-CARBOXY-1-OXOALLYL)-DL-METHIONINE", "inchikey": "FJZYCKGQUGEQLO-GFNSNHMOSA-N", "inchi": "InChI=1/C9H13NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)", "smiles": "O=C(O)C=CC(=O)NC(C(=O)O)CCSC"}, {"compound_id": 3443730, "pref_name": "3-BENZYL-5-((2-(BENZYLTHIO)-4-CHLOROTHIAZOL-5-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "QZQYFTLQAMLUHH-BOPFTXTBSA-N", "inchi": "InChI=1S/C21H15ClN2O2S3/c22-18-16(28-20(23-18)27-13-15-9-5-2-6-10-15)11-17-19(25)24(21(26)29-17)12-14-7-3-1-4-8-14/h1-11H,12-13H2/b17-11-", "smiles": "Clc1nc(SCc2ccccc2)sc1\\C=C\\3/SC(=O)N(Cc4ccccc4)C3=O"}, {"compound_id": 2320229, "pref_name": "DIHYDROCODEINE BITARTRATE", "inchikey": "ZGSZBVAEVPSPFM-FFHNEAJVSA-N", "inchi": "InChI=1S/C18H23NO3.C4H6O6/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;5-1(3(7)8)2(6)4(9)10/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,13-,17-,18-;/m0./s1", "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3455191, "pref_name": "N-((R)-1-(4-BROMOPHENYL)ETHYL)-2,2-DICHLORO-1,3,3-TRIMETHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "BFRUUUGVRHNQRR-UCWRFOARSA-N", "inchi": "InChI=1S/C15H18BrCl2NO/c1-9(10-5-7-11(16)8-6-10)19-12(20)14(4)13(2,3)15(14,17)18/h5-9H,1-4H3,(H,19,20)/t9-,14?/m1/s1", "smiles": "C[C@@H](NC(=O)C1(C)C(C)(C)C1(Cl)Cl)c2ccc(Br)cc2"}, {"compound_id": 3238476, "pref_name": "DISODIUM 1-[2-(2-CARBOXYETHOXY)ETHYL]-1(OR 3)-(2-CARBOXYETHYL)-4,5-DIHYDRO-2-UNDECYL-1H-IMIDAZOLIUM HYDROXIDE", "inchikey": "HRRSXEMPJBJXAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-20-23(14-12-21(25)26)15-16-24(20)17-19-29-18-13-22(27)28/h20H,2-19H2,1H3,(H,25,26)(H,27,28)", "smiles": "[OH-].[Na+].[Na+].CCCCCCCCCCC[C+]1N(CCOCCC([O-])=O)CCN1CCC([O-])=O"}, {"compound_id": 3230951, "pref_name": "ONCHIDAL", "inchikey": "BEKQPDFPPJFVJP-AHSQCEKMSA-N", "inchi": "InChI=1/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3/b11-9+,15-7+", "smiles": "CC(=O)OC=CC(C=O)=C/CC1C(=C)CCCC1(C)C"}, {"compound_id": 3440721, "pref_name": "5-(5-(4-BROMOPHENYL)-3,4-DICHLOROTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "SJCQMGQPSNLSAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H10BrCl3FN3S/c1-27-19(25-18(26-27)13-11(21)3-2-4-12(13)24)17-15(23)14(22)16(28-17)9-5-7-10(20)8-6-9/h2-8H,1H3", "smiles": "Cn1nc(nc1c2sc(c(Cl)c2Cl)c3ccc(Br)cc3)c4c(F)cccc4Cl"}, {"compound_id": 3436885, "pref_name": "5-ETHYL-5A,6,7,8,9,10-HEXAHYDROAZEPINO[2,1-B]-QUINAZOLINE-12(5H)-ONE", "inchikey": "UGIDQSDOFATFQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O/c1-2-16-13-9-6-5-8-12(13)15(18)17-11-7-3-4-10-14(16)17/h5-6,8-9,14H,2-4,7,10-11H2,1H3", "smiles": "CCN1C2CCCCCN2C(=O)c3ccccc13"}, {"compound_id": 3245069, "pref_name": "2,4,5-TRI-TERT-BUTYLPHENOL", "inchikey": "XRXSBCHCLGSTHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O/c1-16(2,3)12-10-14(18(7,8)9)15(19)11-13(12)17(4,5)6/h10-11,19H,1-9H3", "smiles": "CC(C)(C)c1cc(O)c(cc1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3226308, "pref_name": "5-CHLOROSALICYLANILIDE", "inchikey": "KGYNGVVNFRUOOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNO2/c14-9-6-7-12(16)11(8-9)13(17)15-10-4-2-1-3-5-10/h1-8,16H,(H,15,17)", "smiles": "Oc1c(cc(Cl)cc1)C(=O)Nc1ccccc1"}, {"compound_id": 3213384, "pref_name": "2-BUTYLOCTYL METHACRYLATE", "inchikey": "VHGQXSVGGOZFAO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O2/c1-5-7-9-10-12-15(11-8-6-2)13-18-16(17)14(3)4/h15H,3,5-13H2,1-2,4H3", "smiles": "O=C(OCC(CCCC)CCCCCC)C(=C)C"}, {"compound_id": 3460715, "pref_name": "6,8-DIBROMO-3-(4-(5-(4-(DIMETHYLAMINO)PHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "QAIHFHUYVUSZFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H27Br2N5O2/c1-20-36-31-27(17-24(34)18-28(31)35)33(42)39(20)26-15-11-23(12-16-26)32(41)40-30(22-9-13-25(14-10-22)38(2)3)19-29(37-40)21-7-5-4-6-8-21/h4-18,30H,19H2,1-3H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)N4C(=Nc5c(Br)cc(Br)cc5C4=O)C)c6ccccc6"}, {"compound_id": 3256309, "pref_name": "2,7-DINITROANTHRAQUINONE", "inchikey": "XFLONXIGNOXKCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6N2O6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)12-6-8(16(21)22)2-4-10(12)13/h1-6H", "smiles": "[O-][N+](=O)c1cc2c(cc1)C(=O)c1ccc(cc1C2=O)[N+](=O)[O-]"}, {"compound_id": 3435491, "pref_name": "5-TERT-BUTYL-3-(2-(3,3-DICHLOROALLYLTHIO)-6-FLUOROBENZO[D]THIAZOL-5-YL)-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "TWSSIRFHPXPZCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2FN3O2S2/c1-16(2,3)13-21-22(15(23)24-13)10-7-9-11(6-8(10)19)26-14(20-9)25-5-4-12(17)18/h4,6-7H,5H2,1-3H3", "smiles": "CC(C)(C)C1=NN(C(=O)O1)c2cc3nc(SCC=C(Cl)Cl)sc3cc2F"}, {"compound_id": 3243889, "pref_name": "ETHYL 3-(2-(2-CHLORO-4,6-DIMETHYLPHENYL)HYDRAZINO)-3-IMINOPROPIONATE", "inchikey": "RCSJIAGFASMAKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClN3O2/c1-4-19-12(18)7-11(15)16-17-13-9(3)5-8(2)6-10(13)14/h5-6,17H,4,7H2,1-3H3,(H2,15,16)", "smiles": "CCOC(=O)CC(=N)NNc1c(Cl)cc(C)cc1C"}, {"compound_id": 3260002, "pref_name": "1,5-DIMETHYLHEX-4-ENYL PROPIONATE", "inchikey": "QTQUCFACVUKEDR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-5-11(12)13-10(4)8-6-7-9(2)3/h7,10H,5-6,8H2,1-4H3", "smiles": "O=C(OC(C)CCC=C(C)C)CC"}, {"compound_id": 3235875, "pref_name": "(2-CARBOXYETHYL)TRIPHENYLPHOSPHONIUM HYDROXIDE, INNER SALT", "inchikey": "FLYPZWDELZKIOY-UHFFFAOYSA-O", "inchi": "InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1", "smiles": "[O-]C(=O)CC[P+](c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3202978, "pref_name": "2-(3-BUTOXYPROPYL)-10-CHLOROBENZIMIDAZO[2,1-B]BENZO[LMN][3,8]PHENANTHROLINE-1,3,6(2H)-TRIONE", "inchikey": "FMOOUOXPMHKXAV-UHFFFAOYSA-N", "inchi": "InChI=1/C27H22ClN3O4/c1-2-3-12-35-13-4-11-30-25(32)17-7-6-16-22-19(9-8-18(23(17)22)26(30)33)27(34)31-21-10-5-15(28)14-20(21)29-24(16)31/h5-10,14H,2-4,11-13H2,1H3", "smiles": "O=C1C2=CC=C3C(=O)N(C(=O)C=4C=CC(C5=NC6=CC(Cl)=CC=C6N15)=C2C34)CCCOCCCC"}, {"compound_id": 3262044, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 14 EO", "inchikey": "BOTLERYBDLHUQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C52H104O19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-56-21-23-58-25-27-60-29-31-62-33-35-64-37-39-66-41-43-68-45-47-70-48-46-69-44-42-67-40-38-65-36-34-63-32-30-61-28-26-59-24-22-57-20-18-52(55)71-50-51(54)49-53/h51,53-54H,2-50H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3211536, "pref_name": "2-HYDROXYETHANESULFONIC ACID MALEATE, DISODIUM", "inchikey": "RCMLSRDCUGPQSX-UAIGNFCESA-L", "inchi": "InChI=1S/C6H8O7S.2Na/c7-5(8)1-2-6(9)13-3-4-14(10,11)12;;/h1-2H,3-4H2,(H,7,8)(H,10,11,12);;/q;2*+1/p-2/b2-1-;;", "smiles": "[Na+].[Na+].[O-]C(=O)C=C/C(=O)OCCS([O-])(=O)=O"}, {"compound_id": 3243082, "pref_name": "1-NAPHTHALENAMINE, 4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-N-(3-METHOXYPROPYL)-", "inchikey": "MMJKUMWJCYGICY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18BrN5O5/c1-31-10-4-9-22-17-7-8-18(15-6-3-2-5-14(15)17)23-24-20-16(21)11-13(25(27)28)12-19(20)26(29)30/h2-3,5-8,11-12,22H,4,9-10H2,1H3/b24-23+", "smiles": "COCCCNc1c2ccccc2c(cc1)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3195897, "pref_name": "THOUREA, (4-CHLOROPHENYL)- (9CI)", "inchikey": "XVEFWRUIYOXUGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)", "smiles": "NC(=S)Nc1ccc(Cl)cc1"}, {"compound_id": 3426789, "pref_name": "(6-BUTYL-7-METHOXY-5-METHYL-IMIDAZO[1,2-A]PYRIMIDIN-2-YL)-PHENYL-METHANONE ", "inchikey": "ZEQDKQOZBXLJPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O2/c1-4-5-11-15-13(2)22-12-16(20-19(22)21-18(15)24-3)17(23)14-9-7-6-8-10-14/h6-10,12H,4-5,11H2,1-3H3", "smiles": "CCCCc1c(C)n2cc(nc2nc1OC)C(=O)c3ccccc3"}, {"compound_id": 3202520, "pref_name": "3-(PYRROL-1-YL)PROPIONONITRILE", "inchikey": "IYOLJLGYJMJLSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2", "smiles": "N#CCCn1cccc1"}, {"compound_id": 3432113, "pref_name": "SID26661125 ", "inchikey": "QSWFVCDBEFNMMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O3S/c1-15(2)24-21(26)19-18(14-29-17-11-7-4-8-12-17)25-28-20(19)22(27)23-13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H,23,27)(H,24,26)", "smiles": "CC(C)NC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3440059, "pref_name": "TERT-BUTYL 6-(2-AMINO-2-OXOETHYLAMINO)HEXYLCARBAMATE", "inchikey": "MAGMOHJZNSJNJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H27N3O3/c1-13(2,3)19-12(18)16-9-7-5-4-6-8-15-10-11(14)17/h15H,4-10H2,1-3H3,(H2,14,17)(H,16,18)", "smiles": "CC(C)(C)OC(=O)NCCCCCCNCC(=O)N"}, {"compound_id": 3432499, "pref_name": "1-ISOTHIOCYANATOPENTANE", "inchikey": "SGHJUJBYMSVAJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3", "smiles": "CCCCCN=C=S"}, {"compound_id": 3210257, "pref_name": "CHROMIUM NITRIDE", "inchikey": "YTZQKGWLQOLFNF-UHFFFAOYSA-N", "inchi": "InChI=1S/Cr.N/q+3;-3", "smiles": "[N-3].[Cr+3]"}, {"compound_id": 3453845, "pref_name": "N-(4-CHLORO-6-METHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((2-FLUOROETHOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "ZKZOLODDMFDRPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClFN4O5S2/c1-23-10-6-9(14)16-12(17-10)18-13(20)19-26(21,22)11-8(2-5-25-11)7-24-4-3-15/h2,5-6H,3-4,7H2,1H3,(H2,16,17,18,19,20)", "smiles": "COc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2sccc2COCCF)n1"}, {"compound_id": 3237760, "pref_name": "PHENYL METHACRYLATE", "inchikey": "QIWKUEJZZCOPFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-7H,1H2,2H3", "smiles": "CC(=C)C(=O)Oc1ccccc1"}, {"compound_id": 3258985, "pref_name": "N-CARBAMOYLASPARTIC ACID", "inchikey": "HLKXYZVTANABHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)", "smiles": "NC(=O)NC(CC(=O)O)C(=O)O"}, {"compound_id": 2128101, "pref_name": "RUBIDIUM", "inchikey": "IGLNJRXAVVLDKE-UHFFFAOYSA-N", "inchi": "InChI=1S/Rb", "smiles": "[Rb]"}, {"compound_id": 3232672, "pref_name": "4-AMINO-5-METHYLAMINOSULPHONYL-O-ANISIC ACID", "inchikey": "BNSPURHCZHGMCS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2O5S/c1-11-17(14,15)8-3-5(9(12)13)7(16-2)4-6(8)10/h3-4,11H,10H2,1-2H3,(H,12,13)", "smiles": "O=C(O)C=1C=C(C(N)=CC1OC)S(=O)(=O)NC"}, {"compound_id": 3428940, "pref_name": "2-BROMO-5-METHYL-3,6-BIS(2-METHYLAZIRIDIN-1-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "YJWYZAHSQLBMHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15BrN2O2/c1-6-4-15(6)10-8(3)12(17)11(9(14)13(10)18)16-5-7(16)2/h6-7H,4-5H2,1-3H3", "smiles": "CC1CN1C2=C(C)C(=O)C(=C(Br)C2=O)N3CC3C"}, {"compound_id": 3240754, "pref_name": "BENZENAMINE, N-PHENYL-4-(PHENYLAZO)-", "inchikey": "VXLFYNFOITWQPM-QZQOTICOSA-N", "inchi": "InChI=1S/C18H15N3/c1-3-7-15(8-4-1)19-16-11-13-18(14-12-16)21-20-17-9-5-2-6-10-17/h1-14,19H/b21-20+", "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC=CC=C3"}, {"compound_id": 3450028, "pref_name": "N-(5-TERT-BUTYL-1,3,4-THIADIAZOL-2-YL)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "UELWCVPYHNMNLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O2S2/c1-13(2,3)11-15-16-12(20-11)14-10(19)8-5-4-7(17)6-9(8)18/h4-6,17-18H,1-3H3,(H,14,16,19)", "smiles": "CC(C)(C)c1nnc(NC(=S)c2ccc(O)cc2O)s1"}, {"compound_id": 3213913, "pref_name": "OCTAHYDRO-7A,8,8-TRIMETHYL-1,5-METHANO-1H-INDEN-1-OL", "inchikey": "NGYPQPYETUEBFZ-SEOMOHDOSA-N", "inchi": "InChI=1/C13H22O/c1-8-6-10-7-9-4-5-13(14,11(8)9)12(10,2)3/h8-11,14H,4-7H2,1-3H3", "smiles": "OC12CCC3CC(CC(C)C31)C2(C)C"}, {"compound_id": 3239815, "pref_name": "PHENOL, 4,4'-CYCLOHEXYLIDENEBIS[2-METHYL-", "inchikey": "SVOBELCYOCEECO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O2/c1-14-12-16(6-8-18(14)21)20(10-4-3-5-11-20)17-7-9-19(22)15(2)13-17/h6-9,12-13,21-22H,3-5,10-11H2,1-2H3", "smiles": "Cc1cc(ccc1O)C1(CCCCC1)c1ccc(O)c(C)c1"}, {"compound_id": 3208815, "pref_name": "4-NITROPYRIDINE-1-OXIDE", "inchikey": "RXKNNAKAVAHBNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H", "smiles": "[O-][N+](=O)c1cc[n+]([O-])cc1"}, {"compound_id": 3226046, "pref_name": "2-(ACRYLOYLOXY)ETHYL 6-HYDROXYHEXANOATE", "inchikey": "FMZKUQXLZGRENB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O5/c1-2-10(13)15-8-9-16-11(14)6-4-3-5-7-12/h2,12H,1,3-9H2", "smiles": "O=C(OCCOC(=O)CCCCCO)C=C"}, {"compound_id": 3242032, "pref_name": "3-(P-METHYLPHENOXY)BENZALDEHYDE", "inchikey": "ASKLCRGXIJGVOY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12O2/c1-11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)10-15/h2-10H,1H3", "smiles": "O=CC=1C=CC=C(OC2=CC=C(C=C2)C)C1"}, {"compound_id": 3454244, "pref_name": "N'-TERT-BUTYL-N'-(2-CHLOROBENZOYL)-2,3-DIMETHYLBENZOHYDRAZIDE", "inchikey": "JTHVQDOREUEMBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O2/c1-13-9-8-11-15(14(13)2)18(24)22-23(20(3,4)5)19(25)16-10-6-7-12-17(16)21/h6-12H,1-5H3,(H,22,24)", "smiles": "Cc1cccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)c1C"}, {"compound_id": 3245486, "pref_name": "ETHANOL, 2,2'-[[4-[(3,5-DINITRO-2-THIENYL)AZO]-3-METHYLPHENYL]IMINO]BIS-, DIACETATE (ESTER)", "inchikey": "MSZSVSAHVAQWOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O8S/c1-12-10-15(22(6-8-31-13(2)25)7-9-32-14(3)26)4-5-16(12)20-21-19-17(23(27)28)11-18(33-19)24(29)30/h4-5,10-11H,6-9H2,1-3H3/b21-20+", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1c(cc(s1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3431538, "pref_name": "4-CHLORO-2-(3-CHLOROPHENYLCARBAMOYL)PHENYL HEPTYLCARBAMATE ", "inchikey": "ANBUDKJQUHLQKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24Cl2N2O3/c1-2-3-4-5-6-12-24-21(27)28-19-11-10-16(23)14-18(19)20(26)25-17-9-7-8-15(22)13-17/h7-11,13-14H,2-6,12H2,1H3,(H,24,27)(H,25,26)", "smiles": "CCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2cccc(Cl)c2"}, {"compound_id": 3459966, "pref_name": "4-AMINO-N-((3-(3-METHOXYPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "BBMXNHGWUCHPHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O4S/c1-30-17-6-4-5-16(13-17)26-21(25-20-8-3-2-7-19(20)22(26)27)14-24-31(28,29)18-11-9-15(23)10-12-18/h2-13,24H,14,23H2,1H3", "smiles": "COc1cccc(c1)N2C(=Nc3ccccc3C2=O)CNS(=O)(=O)c4ccc(N)cc4"}, {"compound_id": 3123015, "pref_name": "ZIFTOMENIB", "inchikey": "BGGALFIXXQOTPY-NRFANRHFSA-N", "inchi": "InChI=1S/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/t21-/m0/s1", "smiles": "CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(C)(=O)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1"}, {"compound_id": 3193117, "pref_name": "DOLASTATIN 10", "inchikey": "OFDNQWIFNXBECV-VFSYNPLYSA-N", "inchi": "InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C"}, {"compound_id": 3232440, "pref_name": "ALPHA-BROMO-2,3,4,5,6-PENTAFLUOROTOLUENE", "inchikey": "XDEPVFFKOVDUNO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2", "smiles": "FC=1C(F)=C(F)C(=C(F)C1F)CBr"}, {"compound_id": 3451283, "pref_name": "N-(BENZO[D]THIAZOL-2-YL)-2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)ACETAMIDE", "inchikey": "RDGXCPBMLSJBGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H40N8OS/c1-20-13-21(2)17-39(16-20)30-36-29(37-31(38-30)40-18-22(3)14-23(4)19-40)24-9-11-25(12-10-24)33-15-28(41)35-32-34-26-7-5-6-8-27(26)42-32/h5-12,20-23,33H,13-19H2,1-4H3,(H,34,35,41)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4nc5ccccc5s4)cc3)N6CC(C)CC(C)C6"}, {"compound_id": 3209477, "pref_name": "4'-HYDROXY-2 , 3 , 3' , 5 , 6-PENTACHLOROBIPHENYL", "inchikey": "VQCLALDVRKEBBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5O/c13-6-3-5(1-2-9(6)18)10-11(16)7(14)4-8(15)12(10)17/h1-4,18H", "smiles": "Oc1ccc(cc1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl"}, {"compound_id": 3221134, "pref_name": "9-ANTHRYL METHYL KETONE", "inchikey": "NXXNVJDXUHMAHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O/c1-11(17)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,1H3", "smiles": "CC(=O)C1=C2C=CC=CC2=CC2=CC=CC=C12"}, {"compound_id": 3204884, "pref_name": "1-BENZYL-1H-INDAZOL-3-OL", "inchikey": "SXPJFDSMKWLOAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)", "smiles": "O=c1[nH]n(Cc2ccccc2)c2ccccc12"}, {"compound_id": 3260141, "pref_name": "3-ACETAMIDOPHENYL DIMETHYLSULPHAMATE", "inchikey": "SYBYTWGFALJZPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O4S/c1-8(13)11-9-5-4-6-10(7-9)16-17(14,15)12(2)3/h4-7H,1-3H3,(H,11,13)", "smiles": "CN(C)S(=O)(=O)Oc1cccc(NC(=O)C)c1"}, {"compound_id": 3196603, "pref_name": "SODIUM AZIDE", "inchikey": "PXIPVTKHYLBLMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/N3.Na/c1-3-2;/q-1;+1", "smiles": "[Na+].[N-]=[N+]=[N-]"}, {"compound_id": 3446602, "pref_name": "N-ACETYL-N-(4-(4-CYANOPHENOXY)BENZYL)-3-ETHOXY-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZGQRRSCBFAQXOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4O4/c1-4-30-22-13-21(26(3)25-22)23(29)27(16(2)28)15-18-7-11-20(12-8-18)31-19-9-5-17(14-24)6-10-19/h5-13H,4,15H2,1-3H3", "smiles": "CCOc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C)n(C)n1"}, {"compound_id": 3254986, "pref_name": "3,3,6,6,9,9-HEXAMETHYL-1,2,4,5-TETROXONANE", "inchikey": "QRIQYQXNFSXNGR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O4/c1-9(2)7-8-10(3,4)13-15-11(5,6)14-12-9/h7-8H2,1-6H3", "smiles": "O1OC(C)(C)CCC(OOC1(C)C)(C)C"}, {"compound_id": 3247274, "pref_name": "PERFLUOROISOBUTYLENE", "inchikey": "DAFIBNSJXIGBQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F8/c5-2(6)1(3(7,8)9)4(10,11)12", "smiles": "FC(F)=C(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3239239, "pref_name": "N,N-DIBUTYL-4-FLUORO-6-[4-[[4-(PHENYLAZO)-1-NAPHTHYL]AZO]PHENOXY]-1,3,5-TRIAZIN-2-AMINE", "inchikey": "DTGBAEHGWQQTRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C33H33FN8O/c1-3-5-22-42(23-6-4-2)32-35-31(34)36-33(37-32)43-26-18-16-25(17-19-26)39-41-30-21-20-29(27-14-10-11-15-28(27)30)40-38-24-12-8-7-9-13-24/h7-21H,3-6,22-23H2,1-2H3", "smiles": "FC=1N=C(N=C(N1)N(CCCC)CCCC)OC2=CC=C(N=NC3=CC=C(N=NC=4C=CC=CC4)C=5C=CC=CC35)C=C2"}, {"compound_id": 3194803, "pref_name": "CHRYSANTHEMOYL CHLORIDE", "inchikey": "VNTCVNLNEOVBEE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15ClO/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3", "smiles": "CC(=CC1C(C(=O)Cl)C1(C)C)C"}, {"compound_id": 3431917, "pref_name": "3-(4-CHLOROPHENYL)-1-[4-(PROP-2-EN-1-YLOXY)PHENYL]PROP-2-EN-1-ONE", "inchikey": "XPKCYJRUSGIEEM-LFYBBSHMSA-N", "inchi": "InChI=1S/C18H15ClO2/c1-2-13-21-17-10-6-15(7-11-17)18(20)12-5-14-3-8-16(19)9-4-14/h2-12H,1,13H2/b12-5+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc(OCC=C)cc2)cc1"}, {"compound_id": 3223869, "pref_name": "DRAMEDILOL", "inchikey": "NEDHUUUWXGKWTG-GHVJWSGMSA-N", "inchi": "InChI=1S/C20H29N5O4/c1-14(2)22-23-19-7-8-20(25-24-19)29-13-16(26)12-21-10-9-15-5-6-17(27-3)18(11-15)28-4/h5-8,11,14,16,21,26H,9-10,12-13H2,1-4H3/b23-22+", "smiles": "COc1ccc(CCNCC(O)COc2ccc(NN=C(C)C)nn2)cc1OC"}, {"compound_id": 3198399, "pref_name": "METHYL 3-HYDROXYPIVALATE", "inchikey": "KJRFTNVYOAGTHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h7H,4H2,1-3H3", "smiles": "COC(=O)C(C)(C)CO"}, {"compound_id": 3232309, "pref_name": "PYRIDINE-2-ACETONITRILE", "inchikey": "UKVQBONVSSLJBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4H2", "smiles": "N#CCc1ccccn1"}, {"compound_id": 3456863, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-3-METHYLBENZOIC ACID", "inchikey": "OTFPPPXZJAEQIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O5/c1-8-5-4-6-9(13(17)18)12(8)21-14-15-10(19-2)7-11(16-14)20-3/h4-7H,1-3H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2c(C)cccc2C(=O)O)n1"}, {"compound_id": 3207246, "pref_name": "4-(2-BROMOETHYL)PHENOL", "inchikey": "DYYVTFCYVZEQDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6H2", "smiles": "Oc1ccc(CCBr)cc1"}, {"compound_id": 2125936, "pref_name": "BELOTECAN HYDROCHLORIDE", "inchikey": "SJKBXKKZBKCHET-UQIIZPHYSA-N", "inchi": "InChI=1S/C25H27N3O4.ClH/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22;/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3;1H/t25-;/m0./s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C.Cl"}, {"compound_id": 3429433, "pref_name": "2-(2-(1-(6-METHYLPYRIMIDIN-4-YL)ETHYLIDENE)HYDRAZINYL)BENZO[D]OXAZOLE ", "inchikey": "ITNLPLBIHXHFPI-VCHYOVAHSA-N", "inchi": "InChI=1S/C14H13N5O/c1-9-7-12(16-8-15-9)10(2)18-19-14-17-11-5-3-4-6-13(11)20-14/h3-8H,1-2H3,(H,17,19)/b18-10+", "smiles": "C\\C(=N/Nc1oc2ccccc2n1)\\c3cc(C)ncn3"}, {"compound_id": 3224329, "pref_name": "ETHANOL, 2-[(4-AMINOPHENYL)ETHYLAMINO]-, SULFATE (1:?)", "inchikey": "KAJALVWKFPQZOO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16N2O.H2O4S/c1-2-12(7-8-13)10-5-3-9(11)4-6-10;1-5(2,3)4/h3-6,13H,2,7-8,11H2,1H3;(H2,1,2,3,4)", "smiles": "CCN(CCO)c1ccc(N)cc1.OS(=O)(=O)O"}, {"compound_id": 3221146, "pref_name": "(8A,9S)-6'-METHOXYCINCHONAN-9-OL", "inchikey": "LOUPRKONTZGTKE-FEBSWUBLSA-N", "inchi": "InChI=1/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3", "smiles": "COc1ccc2nccc([C@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1"}, {"compound_id": 3452807, "pref_name": "(E)-1-(2,6-DI-TERT-BUTYL-4-(2-(4-(METHYLSULFONYL)PHENYL)-1-PHENYLHEX-1-ENYL)PHENYL)ETHANONE", "inchikey": "DYINQNKFDSDOAB-IYOYZZHUSA-N", "inchi": "InChI=1S/C35H44O3S/c1-10-11-17-29(25-18-20-28(21-19-25)39(9,37)38)33(26-15-13-12-14-16-26)27-22-30(34(3,4)5)32(24(2)36)31(23-27)35(6,7)8/h12-16,18-23H,10-11,17H2,1-9H3/b33-29-", "smiles": "CCCC\\C(=C(/c1ccccc1)\\c2cc(c(C(=O)C)c(c2)C(C)(C)C)C(C)(C)C)\\c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3447302, "pref_name": "DUMSENIN", "inchikey": "SLDDPEDLCNASLZ-DELRWMBRSA-N", "inchi": "InChI=1S/C30H36O9/c1-15(31)37-23-24-28(6,22(34)13-20-26(3,4)39-30(35)21(33)9-11-29(20,24)30)19-8-7-18(17-10-12-36-14-17)27(19,5)25(23)38-16(2)32/h8,10,12,14,18,20,23-25,35H,7,9,11,13H2,1-6H3/t18-,20+,23-,24+,25+,27-,28+,29-,30-/m1/s1", "smiles": "CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)[C@H](CC=C2[C@]3(C)[C@H]1[C@]45CCC(=O)[C@@]4(O)OC(C)(C)[C@@H]5CC3=O)c6cocc6"}, {"compound_id": 3232239, "pref_name": "UNDECYL ACRYLATE", "inchikey": "RRLMGCBZYFFRED-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-16-14(15)4-2/h4H,2-3,5-13H2,1H3", "smiles": "CCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3246279, "pref_name": "4-(2-ACETYL-3-METHYL-5-BENZOFURYL)FURAN-2(5H)-ONE", "inchikey": "NVRKEBYMSCNBSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O4/c1-8-12-5-10(11-6-14(17)18-7-11)3-4-13(12)19-15(8)9(2)16/h3-6H,7H2,1-2H3", "smiles": "CC(=O)c1c(C)c2cc(ccc2o1)C1=CC(=O)OC1"}, {"compound_id": 3197409, "pref_name": "3-AMINO-4-METHOXYBENZANILIDE", "inchikey": "LHMQDVIHBXWNII-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O2/c1-18-13-8-7-10(9-12(13)15)14(17)16-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17)", "smiles": "COc1ccc(cc1N)C(=O)Nc1ccccc1"}, {"compound_id": 3218881, "pref_name": "TRIMETHOXYPHENYLSILANE", "inchikey": "ZNOCGWVLWPVKAO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O3Si/c1-10-13(11-2,12-3)9-7-5-4-6-8-9/h4-8H,1-3H3", "smiles": "O(C)[Si](OC)(OC)C=1C=CC=CC1"}, {"compound_id": 3217616, "pref_name": "SODIUM HEXADECENESULPHONATE", "inchikey": "MVHWMCQWFWUXEE-UHFFFAOYSA-M", "inchi": "InChI=1/C16H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;/h15-16H,2-14H2,1H3,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=CCCCCCCCCCCCCCC"}, {"compound_id": 3253440, "pref_name": "6:2 FLUOROTELOMER ALDEHYDE", "inchikey": "WJSFZGPTEQNWCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H,1H2", "smiles": "O=CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3247488, "pref_name": "6-HEPTYL-5,6-DIHYDRO-2H-PYRAN-2-ONE", "inchikey": "XPTXKXKPWKNYKB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h7,10-11H,2-6,8-9H2,1H3", "smiles": "O=C1OC(CC=C1)CCCCCCC"}, {"compound_id": 3231296, "pref_name": "AZELAONITRILE", "inchikey": "QXOYPGTWWXJFDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c10-8-6-4-2-1-3-5-7-9-11/h1-7H2", "smiles": "N#CCCCCCCCC#N"}, {"compound_id": 3427477, "pref_name": "1-(2,4-DICHLORO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA ", "inchikey": "MHVKSENQEFUIBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl4N3S/c16-8-4-5-13(12(19)6-8)21-15(23)22-14(20)7-9-10(17)2-1-3-11(9)18/h1-6H,7H2,(H3,20,21,22,23)", "smiles": "Clc1ccc(NC(=S)NC(=N)Cc2c(Cl)cccc2Cl)c(Cl)c1"}, {"compound_id": 3196943, "pref_name": "(+)-MENTHYL ACETATE", "inchikey": "XHXUANMFYXWVNG-WCQGTBRESA-N", "inchi": "InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m0/s1", "smiles": "CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(C)=O"}, {"compound_id": 3209615, "pref_name": "2-ETHYLHEXYL 2-METHYLPROPYL PHTHALATE", "inchikey": "GEWZPNMYMLQKGF-UHFFFAOYSA-N", "inchi": "InChI=1/C20H30O4/c1-5-7-10-16(6-2)14-24-20(22)18-12-9-8-11-17(18)19(21)23-13-15(3)4/h8-9,11-12,15-16H,5-7,10,13-14H2,1-4H3", "smiles": "O=C(OCC(C)C)C=1C=CC=CC1C(=O)OCC(CC)CCCC"}, {"compound_id": 3206090, "pref_name": "AZACOSTEROL", "inchikey": "FMTFZYKYVZBISL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H44N2O/c1-24-13-11-19(28)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)27(5)16-6-15-26(3)4/h7,19-23,28H,6,8-17H2,1-5H3", "smiles": "CN(C)CCCN(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3448131, "pref_name": "6-CHLORO-2-ETHOXY-3-ISOPROPYL-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "OMKHANJAMVKFCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17ClNO2PS/c1-4-15-17(18)14(9(2)3)8-10-7-11(13)5-6-12(10)16-17/h5-7,9H,4,8H2,1-3H3", "smiles": "CCOP1(=S)Oc2ccc(Cl)cc2CN1C(C)C"}, {"compound_id": 3224052, "pref_name": "PENTALEAD TETRAOXIDE SULPHATE", "inchikey": "POPOOEUNOORFHX-UHFFFAOYSA-L", "inchi": "InChI=1S/H2O4S.4O.5Pb.2H/c1-5(2,3)4;;;;;;;;;;;/h(H2,1,2,3,4);;;;;;;;;;;/q;;;;;;;;;+2;;/p-2", "smiles": "[PbH2++].O=[Pb].O=[Pb].O=[Pb].O=[Pb].[O-]S([O-])(=O)=O"}, {"compound_id": 3456247, "pref_name": "7-TERT-BUTYL-3H-CHROMENO[2,3-D]PYRIMIDINE-4,5-DIONE", "inchikey": "QMKJWPUJCHIHFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O3/c1-15(2,3)8-4-5-10-9(6-8)12(18)11-13(19)16-7-17-14(11)20-10/h4-7H,1-3H3,(H,16,17,19)", "smiles": "CC(C)(C)c1ccc2OC3=C(C(=O)NC=N3)C(=O)c2c1"}, {"compound_id": 3195747, "pref_name": "FENBUCONAZOLE", "inchikey": "RQDJADAKIFFEKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2", "smiles": "C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N"}, {"compound_id": 3451340, "pref_name": "4-(2,5-DIMETHYLPYRROL-1-YL)BENZOIC ACID[1-(4-AMINOPHENYL)ETHYLIDENE]HYDRAZIDE", "inchikey": "DVTMZDKMEBBYPE-KQWNVCNZSA-N", "inchi": "InChI=1S/C21H22N4O/c1-14-4-5-15(2)25(14)20-12-8-18(9-13-20)21(26)24-23-16(3)17-6-10-19(22)11-7-17/h4-13H,22H2,1-3H3,(H,24,26)/b23-16-", "smiles": "C\\C(=N\\NC(=O)c1ccc(cc1)n2c(C)ccc2C)\\c3ccc(N)cc3"}, {"compound_id": 3242883, "pref_name": "(17R,19E,21A)-17-ACETOXY-1,2,19,20-TETRADEHYDRO-1-DEMETHYLAJMALAN-21-YL \u00df-D-GLUCOPYRANOSIDE", "inchikey": "OSJPGOJPRNTSHP-BGYCQZOHSA-N", "inchi": "InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24?,25+,26-,27+/m0/s1", "smiles": "CC=C1/[C@@H]2C[C@@H]3N([C@H]4C[C@]5(C(OC(C)=O)C24)C3=Nc6ccccc56)[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O"}, {"compound_id": 3227604, "pref_name": "FENIPENTOL", "inchikey": "OVGORFFCBUIFIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3", "smiles": "CCCCC(O)c1ccccc1"}, {"compound_id": 3214936, "pref_name": "1-METHYLFLUORENE", "inchikey": "GKEUODMJRFDLJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12/c1-10-5-4-8-13-12-7-3-2-6-11(12)9-14(10)13/h2-8H,9H2,1H3", "smiles": "Cc1c2Cc3c(cccc3)c2ccc1"}, {"compound_id": 3450310, "pref_name": "N-(2-ISOPENTYLTHIOPHEN-3-YL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "GUKWDMYNJDQKHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18F3N3OS/c1-9(2)4-5-12-11(6-7-23-12)19-14(22)10-8-21(3)20-13(10)15(16,17)18/h6-9H,4-5H2,1-3H3,(H,19,22)", "smiles": "CC(C)CCc1sccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3235114, "pref_name": "DICLOSULAM", "inchikey": "QNXAVFXEJCPCJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3", "smiles": "CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc1c(Cl)cccc1Cl"}, {"compound_id": 3459288, "pref_name": "4-BENZYL-5-{[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]METHYL}-4H-1,2,4-TRIAZOLE-3(2H)-THIONE", "inchikey": "XQACFBRDKUNTPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N6S2/c31-23-27-25-21(29(23)16-18-10-4-1-5-11-18)17-32-24-28-26-22(19-12-6-2-7-13-19)30(24)20-14-8-3-9-15-20/h1-15H,16-17H2,(H,27,31)", "smiles": "S=C1NN=C(CSc2nnc(c3ccccc3)n2c4ccccc4)N1Cc5ccccc5"}, {"compound_id": 3260691, "pref_name": "MONOCHLOROBIMANE", "inchikey": "SUIPVTCEECPFIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3", "smiles": "Cc1c(C)n2c(CCl)c(C)c(=O)n2c1=O"}, {"compound_id": 3456583, "pref_name": "2,6-DIMETHOXY-N-(5-(4-NITROPHENYL)-1,3,4-THIADIAZOL-2-YL)BENZAMIDE", "inchikey": "ANXSTMYCQGFSCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O5S/c1-25-12-4-3-5-13(26-2)14(12)15(22)18-17-20-19-16(27-17)10-6-8-11(9-7-10)21(23)24/h3-9H,1-2H3,(H,18,20,22)", "smiles": "COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3438183, "pref_name": "4,4'-(4-OXO-1,4-DIHYDROQUINOLINE-3,6-DIYL)BIS(2-HYDROXY-4-OXOBUT-2-ENOIC ACID)", "inchikey": "APIOKBMGYJFPOL-JWZUQALGSA-N", "inchi": "InChI=1S/C17H11NO9/c19-11(4-13(21)16(24)25)7-1-2-10-8(3-7)15(23)9(6-18-10)12(20)5-14(22)17(26)27/h1-6,21-22H,(H,18,23)(H,24,25)(H,26,27)/b13-4-,14-5-", "smiles": "OC(=O)\\C(=C\\C(=O)C1=CNc2ccc(cc2C1=O)C(=O)\\C=C(/O)\\C(=O)O)\\O"}, {"compound_id": 3210784, "pref_name": "TETRAETHYL ETHYLENETETRACARBOXYLATE", "inchikey": "IYHFWCBVJOQIIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O8/c1-5-19-11(15)9(12(16)20-6-2)10(13(17)21-7-3)14(18)22-8-4/h5-8H2,1-4H3", "smiles": "CCOC(=O)C(=C(C(=O)OCC)C(=O)OCC)C(=O)OCC"}, {"compound_id": 3194228, "pref_name": "BUTANOYL CHLORIDE, 2-ETHYL-", "inchikey": "SMUKODJVMQOSAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3", "smiles": "CCC(CC)C(=O)Cl"}, {"compound_id": 3198348, "pref_name": "6-METHYLCOUMARIN, 4-O-GLUCURONIDE", "inchikey": "FTVGAEZOOOWWQS-JHZZJYKESA-N", "inchi": "InChI=1S/C16H16O9/c1-6-2-3-8-7(4-6)9(5-10(17)23-8)24-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1", "smiles": "Cc1ccc2c(c1)c(cc(=O)o2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3458456, "pref_name": "(S)-2-((S)-2-ACETYLAMINO-3-PHENYL-PROPIONYLAMINO)-3-[4-(1,1,3-TRIOXO-1LAMBDA*6*-ISOTHIAZOLIDIN-5-YL)-PHENYL]-PROPIONAMIDE", "inchikey": "UILYPHAKDBTKQV-NFBCFJMWSA-N", "inchi": "InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20?/m0/s1", "smiles": "CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)C3CC(=O)NS3(=O)=O)C(=O)N"}, {"compound_id": 3443848, "pref_name": "3-(2'-HYDROXYPHENYL)-1-[3-(4-METHOXYPHENYL)-3,4-DIHYDRO-2H-BENZO[E][1,3]OXAZINE-6-YL]-PROPENONE", "inchikey": "XCRDNZUMACRBOI-WUXMJOGZSA-N", "inchi": "InChI=1S/C24H21NO4/c1-28-21-10-8-20(9-11-21)25-15-19-14-18(7-13-24(19)29-16-25)23(27)12-6-17-4-2-3-5-22(17)26/h2-14,26H,15-16H2,1H3/b12-6+", "smiles": "COc1ccc(cc1)N2COc3ccc(cc3C2)C(=O)\\C=C\\c4ccccc4O"}, {"compound_id": 3234084, "pref_name": "4-(2-BROMOACETYL)-3-(METHYLTHIO)PHENYL ACETATE", "inchikey": "WXGUAWDYFDYWSE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11BrO3S/c1-7(13)15-8-3-4-9(10(14)6-12)11(5-8)16-2/h3-5H,6H2,1-2H3", "smiles": "O=C(OC1=CC=C(C(=O)CBr)C(SC)=C1)C"}, {"compound_id": 3261848, "pref_name": "DI(1,3-DIMETHYLBUTYL) HYDROGEN PHOSPHATE", "inchikey": "YGTBMOOSDOYPEI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27O4P/c1-9(2)7-11(5)15-17(13,14)16-12(6)8-10(3)4/h9-12H,7-8H2,1-6H3,(H,13,14)", "smiles": "O=P(O)(OC(C)CC(C)C)OC(C)CC(C)C"}, {"compound_id": 3208907, "pref_name": "N-L-METHIONYLGLYCINE", "inchikey": "QXOHLNCNYLGICT-YFKPBYRVSA-N", "inchi": "InChI=1/C7H14N2O3S/c1-13-3-2-5(8)7(12)9-4-6(10)11/h5H,2-4,8H2,1H3,(H,9,12)(H,10,11)", "smiles": "O=C(O)CNC(=O)C(N)CCSC"}, {"compound_id": 3433471, "pref_name": "1-{[(1S,4S,5R,9R,13R)-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADEC-10-EN-5-YL]CARBONYL}PIPERAZINE", "inchikey": "CXMSQBZNECIVID-WQRQEMKESA-N", "inchi": "InChI=1S/C24H36N2O/c1-17-15-24-10-7-19-22(2,20(24)6-5-18(17)16-24)8-4-9-23(19,3)21(27)26-13-11-25-12-14-26/h6,18-19,25H,1,4-5,7-16H2,2-3H3/t18?,19-,22+,23+,24+/m0/s1", "smiles": "C[C@]1(CCC[C@]2(C)[C@@H]1CC[C@@]34C[C@H](CC=C23)C(=C)C4)C(=O)N5CCNCC5"}, {"compound_id": 2319784, "pref_name": "PEGCANTRATINIB", "inchikey": "SHWPFRVVBIKGAT-LYWBODIJSA-N", "inchi": "InChI=1S/C30H24N4O6/c1-29-30(27(36)32(11-12-38-2)28(37)40-30)13-20(39-29)33-18-9-5-3-7-15(18)22-23-17(14-31-26(23)35)21-16-8-4-6-10-19(16)34(29)25(21)24(22)33/h3-10,20H,11-14H2,1-2H3,(H,31,35)/t20-,29+,30+/m1/s1", "smiles": "COCCN1C(=O)O[C@@]2(C[C@H]3O[C@]2(C)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)C1=O"}, {"compound_id": 2128408, "pref_name": "TELCAGEPANT POTASSIUM", "inchikey": "DYXNKCSVHJFUSS-LEVQAPRMSA-M", "inchi": "InChI=1S/C26H27F5N6O3.C2H6O.K/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40;1-2-3;/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40);3H,2H2,1H3;/q;;+1/p-1/t15-,19-;;/m1../s1", "smiles": "CCO.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.[K+]"}, {"compound_id": 3260159, "pref_name": "PENTANOIC ACID, 4-METHYLPHENYL ESTER", "inchikey": "XDIFYXKFWPNGRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-3-4-5-12(13)14-11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3", "smiles": "CCCCC(=O)Oc1ccc(C)cc1"}, {"compound_id": 2322462, "pref_name": "CHONDROITIN SULFATE", "inchikey": "OAEOAAHCJGWJIC-CEVJMMQXSA-N", "inchi": "InChI=1S/C19H33NO14S/c1-8(24)20-15-10(11(7-35(29,30)31)12(3-22)33-13(15)4-23)5-32-6-14-17(26)16(25)9(2-21)18(34-14)19(27)28/h9-18,21-23,25-26H,2-7H2,1H3,(H,20,24)(H,27,28)(H,29,30,31)/t9-,10-,11+,12+,13-,14-,15+,16-,17-,18-/m0/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](COC[C@@H]2O[C@H](C(=O)O)[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](CS(=O)(=O)O)[C@@H](CO)O[C@H]1CO"}, {"compound_id": 3452480, "pref_name": "DIETHYL 4-(4-(2-(1,3-DIOXOISOINDOLIN-2-YLAMINO)-2-OXOETHOXY)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "DRTBJIRZILVXOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29N3O8/c1-5-38-28(36)23-16(3)30-17(4)24(29(37)39-6-2)25(23)18-11-13-19(14-12-18)40-15-22(33)31-32-26(34)20-9-7-8-10-21(20)27(32)35/h7-14,25,30H,5-6,15H2,1-4H3,(H,31,33)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)NN3C(=O)c4ccccc4C3=O)cc2)C(=O)OCC)C"}, {"compound_id": 3223121, "pref_name": "5,7-BIS(1,1-DIMETHYLETHYL)-3-PHENYL-(3H)-BENZOFURAN-2-ONE", "inchikey": "UTPKNSJKAVUAOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26O2/c1-21(2,3)15-12-16-18(14-10-8-7-9-11-14)20(23)24-19(16)17(13-15)22(4,5)6/h7-13,18H,1-6H3", "smiles": "CC(C)(C)c1cc2C(C(=O)Oc2c(c1)C(C)(C)C)c3ccccc3"}, {"compound_id": 3433771, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-(2,6-DIETHYLPHENYL)DIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)THIAZOLE", "inchikey": "CXFSUMXYCBHHES-TVCFOCLESA-N", "inchi": "InChI=1S/C18H21ClN6O2S/c1-3-12-6-5-7-13(4-2)15(12)22-23-17(25(26)27)16-20-8-9-24(16)11-14-10-21-18(19)28-14/h5-7,10,20H,3-4,8-9,11H2,1-2H3/b17-16+,23-22+", "smiles": "CCc1cccc(CC)c1N=N\\C(=C/2\\NCCN2Cc3cnc(Cl)s3)\\[N+](=O)[O-]"}, {"compound_id": 3205281, "pref_name": "1,3-BIS(2,6-DIMETHYLPHENOXY)PROPAN-2-OL", "inchikey": "YAVQFOAXBHRSBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O3/c1-13-7-5-8-14(2)18(13)21-11-17(20)12-22-19-15(3)9-6-10-16(19)4/h5-10,17,20H,11-12H2,1-4H3", "smiles": "Cc1cccc(C)c1OCC(O)COc1c(C)cccc1C"}, {"compound_id": 2321544, "pref_name": "LENIOLISIB PHOSPHATE", "inchikey": "XXEDEGOAYSGNPS-ZOWNYOTGSA-N", "inchi": "InChI=1S/C21H25F3N6O2.H3O4P/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14;1-5(2,3)4/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28);(H3,1,2,3,4)/t13-;/m0./s1", "smiles": "CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1.O=P(O)(O)O"}, {"compound_id": 3442256, "pref_name": "2,3-DIHYDROROBUSTAFLAVONE", "inchikey": "XUAORUWVUTVEEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-9,11-12,24,31-35,38H,10H2", "smiles": "Oc1ccc(cc1)C2=CC(=O)c3c(O)c(c(O)cc3O2)c4cc(ccc4O)C5CC(=O)c6c(O)cc(O)cc6O5"}, {"compound_id": 3231646, "pref_name": "2-PROPENYL [2-(2-OXO-1-IMIDAZOLIDINYL)ETHYL]CARBAMATE", "inchikey": "PPOUXMSMABGDRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3O3/c1-2-7-15-9(14)11-4-6-12-5-3-10-8(12)13/h2H,1,3-7H2,(H,10,13)(H,11,14)", "smiles": "C=CCOC(=O)NCCN1CCNC1=O"}, {"compound_id": 3246806, "pref_name": "2,2'-[DISULFANEDIYLBIS(CARBONOTHIOYLOXY)]DIPROPANE", "inchikey": "ZWWQICJTBOCQLA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2S4/c1-5(2)9-7(11)13-14-8(12)10-6(3)4/h5-6H,1-4H3", "smiles": "CC(C)OC(=S)SSC(=S)OC(C)C"}, {"compound_id": 3437118, "pref_name": "4-(1-(2,2-DIMETHYLCHROMAN-6-YL)NON-2-YNYL)MORPHOLINE", "inchikey": "JJJACVWYHCXLPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35NO2/c1-4-5-6-7-8-9-10-22(25-15-17-26-18-16-25)20-11-12-23-21(19-20)13-14-24(2,3)27-23/h11-12,19,22H,4-8,13-18H2,1-3H3", "smiles": "CCCCCCC#CC(N1CCOCC1)c2ccc3OC(C)(C)CCc3c2"}, {"compound_id": 3235764, "pref_name": "AMPIROXICAM", "inchikey": "LSNWBKACGXCGAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)", "smiles": "CCOC(=O)OC(C)OC1=C(N(C)[S](=O)(=O)c2ccccc12)C(=O)Nc3ccccn3"}, {"compound_id": 3205582, "pref_name": "ETHYLMETHYLMALEIC ANHYDRIDE", "inchikey": "ZVUUAOZFEUKPLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-3-5-4(2)6(8)10-7(5)9/h3H2,1-2H3", "smiles": "CCC1=C(C)C(=O)OC1=O"}, {"compound_id": 3201339, "pref_name": "N-SEC-BUTYL-2,5-XYLIDINE", "inchikey": "CYYDUHXFEIQMAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N/c1-5-11(4)13-12-8-9(2)6-7-10(12)3/h6-8,11,13H,5H2,1-4H3", "smiles": "CCC(C)Nc1cc(C)ccc1C"}, {"compound_id": 3437449, "pref_name": "3-NAPHTHALEN-1-YL-5-(4-NITRO-PHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "GQOYZBOWSIVZQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19N3O2/c29-28(30)21-15-13-19(14-16-21)25-17-24(26-27(25)20-9-2-1-3-10-20)23-12-6-8-18-7-4-5-11-22(18)23/h1-16,25H,17H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2CC(=NN2c3ccccc3)c4cccc5ccccc45"}, {"compound_id": 3260168, "pref_name": "2,6-DIMETHYLANILINE", "inchikey": "UFFBMTHBGFGIHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3", "smiles": "Cc1cccc(C)c1N"}, {"compound_id": 3440683, "pref_name": "5-(5-(4-(2-CHLORO-1,1,2-TRIFLUOROETHOXY)PHENYL)-3,4-DIMETHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "YENBHWQEEDQQJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17Cl2F4N3OS/c1-11-12(2)19(21-30-20(31-32(21)3)17-15(24)5-4-6-16(17)26)34-18(11)13-7-9-14(10-8-13)33-23(28,29)22(25)27/h4-10,22H,1-3H3", "smiles": "Cc1c(C)c(sc1c2ccc(OC(F)(F)C(F)Cl)cc2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3457674, "pref_name": "1-(2,6-BIS(4-CHLOROPHENYL)-3-METHYLPIPERIDIN-4-YLIDENE)-2-(BENZOTHIAZOL-2-YL)HYDRAZINE", "inchikey": "IQGRZYOJFCNENG-MWAVMZGNSA-N", "inchi": "InChI=1S/C25H22Cl2N4S/c1-15-21(30-31-25-29-20-4-2-3-5-23(20)32-25)14-22(16-6-10-18(26)11-7-16)28-24(15)17-8-12-19(27)13-9-17/h2-13,15,22,24,28H,14H2,1H3,(H,29,31)/b30-21+", "smiles": "CC1C(NC(C/C/1=N\\Nc2nc3ccccc3s2)c4ccc(Cl)cc4)c5ccc(Cl)cc5"}, {"compound_id": 3237613, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-(2-PHENOXYETHOXY)-", "inchikey": "QIQBPLFYOLFHTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17NO5/c23-20-17(28-11-10-27-13-6-2-1-3-7-13)12-16(24)18-19(20)22(26)15-9-5-4-8-14(15)21(18)25/h1-9,12,24H,10-11,23H2", "smiles": "Nc1c(OCCOc2ccccc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3225888, "pref_name": "MORPHOLINE, 4-OCTYL-", "inchikey": "NMLNNXGEQCSYGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-13-9-11-14-12-10-13/h2-12H2,1H3", "smiles": "CCCCCCCCN1CCOCC1"}, {"compound_id": 3214919, "pref_name": "4-METHYLHEX-2-ENE", "inchikey": "MBNDKEPQUVZHCM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14/c1-4-6-7(3)5-2/h4,6-7H,5H2,1-3H3", "smiles": "C(=CC(C)CC)C"}, {"compound_id": 3442673, "pref_name": "(E)-3-(3,4-DIMETHOXYPHENYL)-1-(4-HYDROXYBENZOFURAN-5-YL)PROP-2-EN-1-ONE", "inchikey": "BJRPKUAESAVDDK-ZZXKWVIFSA-N", "inchi": "InChI=1S/C19H16O5/c1-22-17-7-4-12(11-18(17)23-2)3-6-15(20)13-5-8-16-14(19(13)21)9-10-24-16/h3-11,21H,1-2H3/b6-3+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc3occc3c2O)cc1OC"}, {"compound_id": 3224515, "pref_name": "ISOPROPYL DISULFIDE", "inchikey": "LZAZXBXPKRULLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3", "smiles": "CC(C)SSC(C)C"}, {"compound_id": 3208194, "pref_name": "C11 ALCOHOL, 7 EO, 1 PO", "inchikey": "REKBEDVWJUEHDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O9/c1-3-4-5-6-7-8-9-10-11-13-36-27-28(2)37-26-25-35-24-23-34-22-21-33-20-19-32-18-17-31-16-15-30-14-12-29/h28-29H,3-27H2,1-2H3", "smiles": "CCCCCCCCCCCOCC(C)OCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3457224, "pref_name": "(S)-METHYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)-4-METHYLPENTANOATE", "inchikey": "UHZDMUCWAYRRHW-MRZGDXHCSA-N", "inchi": "InChI=1S/C16H20ClNO3/c1-11(2)10-14(16(20)21-3)18-15(19)9-6-12-4-7-13(17)8-5-12/h4-9,11,14H,10H2,1-3H3,(H,18,19)/b9-6+/t14-/m0/s1", "smiles": "COC(=O)[C@H](CC(C)C)NC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3450523, "pref_name": "4-(3-CHLORO-4-FLUOROPHENYL)-6-FLUORO-1H-BENZO[D][1,2]OXAZINE", "inchikey": "QPUIAIVFOYLTER-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClF2NO/c15-12-5-8(2-4-13(12)17)14-11-6-10(16)3-1-9(11)7-19-18-14/h1-6H,7H2", "smiles": "Fc1ccc2CON=C(c3ccc(F)c(Cl)c3)c2c1"}, {"compound_id": 3201611, "pref_name": "2,5-DIMETHYL-3-HEXYNE-2,5-DIOL", "inchikey": "IHJUECRFYCQBMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3", "smiles": "CC(C)(O)C#CC(C)(C)O"}, {"compound_id": 3123054, "pref_name": "TAS-303", "inchikey": "FMRVAGKPRZLTRG-KORWVGAPSA-N", "inchi": "InChI=1S/C22H27NO3/c1-2-17-25-22(18-9-5-3-6-10-18,19-11-7-4-8-12-19)21(24)26-20-13-15-23-16-14-20/h3-12,20,23H,2,13-17H2,1H3/i1D3,2D2,17D2", "smiles": "[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(C(=O)OC1CCNCC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3430865, "pref_name": "(1S,2R,4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-1,2,6A,6B,9,9,12A-HEPTAMETHYL-10-(PALMITOYLOXY)-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID ", "inchikey": "JJPQJCYBGVUBNG-UDJWURKLSA-N", "inchi": "InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-27-28-43(6)36(42(38,4)5)26-29-45(8)37(43)24-23-35-40-34(3)33(2)25-30-46(40,41(48)49)32-31-44(35,45)7/h23,33-34,36-38,40H,9-22,24-32H2,1-8H3,(H,48,49)/t33-,34+,36+,37-,38+,40+,43+,44-,45-,46+/m1/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(=O)O)C1(C)C"}, {"compound_id": 3217539, "pref_name": "TICLOPIDINE S-OXIDE", "inchikey": "SSVDYGNPKZJQKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-18(14)17/h1-4,6,8H,5,7,9-10H2", "smiles": "c1ccc(c(c1)CN1CCc2c(ccs2=O)C1)Cl"}, {"compound_id": 3440761, "pref_name": "(Z)-(+/-)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-1-(1-ETHOXYLCARBONYL-2-PHENETHYL)-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDINE", "inchikey": "AYKOMEHZHIOCJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30ClN5O4/c1-4-28(15-19-11-12-22(25)26-14-19)23-21(30(32)33)16-29(17-27(23)3)20(24(31)34-5-2)13-18-9-7-6-8-10-18/h6-12,14,20H,4-5,13,15-17H2,1-3H3", "smiles": "CCOC(=O)C(Cc1ccccc1)N2CN(C)C(=C(C2)[N+](=O)[O-])N(CC)Cc3ccc(Cl)nc3"}, {"compound_id": 3243011, "pref_name": "CLIBUCAINE", "inchikey": "GDDYCOSWVJRUHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20Cl2N2O/c1-11(19-7-3-2-4-8-19)9-15(20)18-14-6-5-12(16)10-13(14)17/h5-6,10-11H,2-4,7-9H2,1H3,(H,18,20)", "smiles": "CC(CC(=O)Nc1ccc(cc1Cl)Cl)N2CCCCC2"}, {"compound_id": 3455891, "pref_name": "(E)-ETHYL 7-CYANO-4,6-DIOXO-9-OXA-2,3,5,8-TETRAAZADEC-7-EN-1-OATE", "inchikey": "NVVUCSMBTUUDFS-WLRTZDKTSA-N", "inchi": "InChI=1S/C8H11N5O5/c1-3-18-8(16)12-11-7(15)10-6(14)5(4-9)13-17-2/h3H2,1-2H3,(H,12,16)(H2,10,11,14,15)/b13-5+", "smiles": "CCOC(=O)NNC(=O)NC(=O)\\C(=N\\OC)\\C#N"}, {"compound_id": 3242007, "pref_name": "TEUFLIDIN", "inchikey": "HUIHUOGNNSDDIV-HFFRBOFOSA-N", "smiles": "C[C@@H]1C[C@@H]2C3=C([C@H](CC[C@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)O)C(=O)O2"}, {"compound_id": 3235144, "pref_name": "5'-NITRO-2'-PROPOXYACETANILIDE", "inchikey": "OPTZOXDYEFIPJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O4/c1-3-6-17-11-5-4-9(13(15)16)7-10(11)12-8(2)14/h4-5,7H,3,6H2,1-2H3,(H,12,14)", "smiles": "CCCOc1ccc(cc1NC(C)=O)[N+]([O-])=O"}, {"compound_id": 2323859, "pref_name": "DEXPANTHENOL", "inchikey": "SNPLKNRPJHDVJA-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1", "smiles": "CC(C)(CO)[C@@H](O)C(=O)NCCCO"}, {"compound_id": 3214401, "pref_name": "O'-ANILINO-6'-(CYCLOHEXYLMETHYLAMINO)-3'-METHYLSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "CEGHCPGGKKWOKF-UHFFFAOYSA-N", "inchi": "InChI=1/C34H32N2O3/c1-22-19-31-29(21-30(22)35-23-11-5-3-6-12-23)34(27-16-10-9-15-26(27)33(37)39-34)28-18-17-25(20-32(28)38-31)36(2)24-13-7-4-8-14-24/h3,5-6,9-12,15-21,24,35H,4,7-8,13-14H2,1-2H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NC=5C=CC=CC5)C)N(C)C6CCCCC6)C=7C=CC=CC17"}, {"compound_id": 3234466, "pref_name": "1,3-DICHLORO-1,1,2,2,3,3-HEXAFLUOROPROPANE", "inchikey": "JETINLPZEWINFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl2F6/c4-2(8,9)1(6,7)3(5,10)11", "smiles": "FC(F)(Cl)C(F)(F)C(F)(F)Cl"}, {"compound_id": 3219654, "pref_name": "BENZENESULFONIC ACID, 5-(2H-NAPHTHO[1,2-D]TRIAZOL-2-YL)-2-(2-PHENYLETHENYL)-, PHENYL ESTER", "inchikey": "UVLVTQUZKGNXQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H21N3O3S/c34-37(35,36-26-12-5-2-6-13-26)29-21-25(19-17-24(29)16-15-22-9-3-1-4-10-22)33-31-28-20-18-23-11-7-8-14-27(23)30(28)32-33/h1-21H/b16-15+", "smiles": "O=S(=O)(Oc1ccccc1)c1c(/C=C/c2ccccc2)ccc(c1)n1nc2ccc3c(cccc3)c2n1"}, {"compound_id": 3244156, "pref_name": "METHYL 2,6-DIHYDROXY-P-TOLUATE", "inchikey": "RIJMQNGJNNAAQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-5-3-6(10)8(7(11)4-5)9(12)13-2/h3-4,10-11H,1-2H3", "smiles": "COC(=O)c1c(O)cc(C)cc1O"}, {"compound_id": 3460312, "pref_name": "2-[2-[4-(4-METHOXYPHENYL)PIPERAZIN-1-YL]ETHYL]-6-(4-METHOXYPHENYL)PYRIDAZIN-3(2H)-ONE", "inchikey": "ZQLHJVPQKMXGQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O3/c1-30-21-7-3-19(4-8-21)23-11-12-24(29)28(25-23)18-15-26-13-16-27(17-14-26)20-5-9-22(31-2)10-6-20/h3-12H,13-18H2,1-2H3", "smiles": "COc1ccc(cc1)N2CCN(CCN3N=C(C=CC3=O)c4ccc(OC)cc4)CC2"}, {"compound_id": 3452147, "pref_name": "8-FLUORO-6,7-DIMETHYLNAPHTHALENE-1,2,4,5-TETRAYL TETRAACETATE", "inchikey": "XKGXWDXVJSWFED-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FO8/c1-8-9(2)19(28-12(5)24)16-14(26-10(3)22)7-15(27-11(4)23)20(29-13(6)25)17(16)18(8)21/h7H,1-6H3", "smiles": "CC(=O)Oc1cc(OC(=O)C)c2c(OC(=O)C)c(C)c(C)c(F)c2c1OC(=O)C"}, {"compound_id": 3241846, "pref_name": "2-ETHYLHEXANOL OLEIC ACID ESTER", "inchikey": "FOKDITTZHHDEHD-PFONDFGASA-N", "inchi": "InChI=1S/C26H50O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h14-15,25H,4-13,16-24H2,1-3H3/b15-14-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCC(CC)CCCC"}, {"compound_id": 3441997, "pref_name": "(E)-N'-(((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYLENE)THIOPHENE-2-CARBOHYDRAZIDE", "inchikey": "ABPXWTMPUZMHAC-YLGMEWQRSA-N", "inchi": "InChI=1S/C19H18N2O4S/c1-19-7-2-4-12(10-20-21-17(22)14-5-3-9-26-14)15(19)18(23)25-16(19)13-6-8-24-11-13/h3,5-6,8-11,16H,2,4,7H2,1H3,(H,21,22)/b20-10+/t16-,19+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)\\C=N\\NC(=O)c4cccs4"}, {"compound_id": 3443161, "pref_name": "3-HYDROXY-4-((3-PHENYLALLYLIDENE)AMINO)NAPHTHALENE-1-SULFONIC ACID", "inchikey": "LQDMBLDFPJKSTI-XCHVBMRISA-N", "inchi": "InChI=1S/C19H15NO4S/c21-17-13-18(25(22,23)24)15-10-4-5-11-16(15)19(17)20-12-6-9-14-7-2-1-3-8-14/h1-13,21H,(H,22,23,24)/b9-6+,20-12+", "smiles": "Oc1cc(c2ccccc2c1\\N=C\\C=C\\c3ccccc3)S(=O)(=O)O"}, {"compound_id": 3441791, "pref_name": "2-(METHYLSULFONYL)-5-(2-CHLORO-6-FLUOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "KQBXSAGZGOOHLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClFN2O3S/c1-17(14,15)9-13-12-8(16-9)7-5(10)3-2-4-6(7)11/h2-4H,1H3", "smiles": "CS(=O)(=O)c1oc(nn1)c2c(F)cccc2Cl"}, {"compound_id": 3445338, "pref_name": "2-(2-((2-FLUOROPHENOXY)METHYL)-3-METHYLBENZOFURAN-4-YLOXY)-N-(PYRIDIN-3-YLMETHYL)ETHANAMINE", "inchikey": "MKKSDZOTYLXWQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23FN2O3/c1-17-23(16-29-20-8-3-2-7-19(20)25)30-22-10-4-9-21(24(17)22)28-13-12-27-15-18-6-5-11-26-14-18/h2-11,14,27H,12-13,15-16H2,1H3", "smiles": "Cc1c(COc2ccccc2F)oc3cccc(OCCNCc4cccnc4)c13"}, {"compound_id": 3240048, "pref_name": "(2-OXO-1,3-DIOXOLAN-4-YL)METHYL CHLOROFORMATE", "inchikey": "OBTAECLHONHFSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5ClO5/c6-4(7)9-1-3-2-10-5(8)11-3/h3H,1-2H2", "smiles": "O=C(Cl)OCC1OC(=O)OC1"}, {"compound_id": 3429264, "pref_name": "[2-(2,6-DIMETHOXYPHENOXY)ETHYL]-{2-[2-(3-METHOXY-BENZYLOXY)PHENOXY]ETHYL}AMINE ", "inchikey": "UKNCZUARTFPATM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31NO6/c1-28-21-9-6-8-20(18-21)19-33-23-11-5-4-10-22(23)31-16-14-27-15-17-32-26-24(29-2)12-7-13-25(26)30-3/h4-13,18,27H,14-17,19H2,1-3H3", "smiles": "COc1cccc(COc2ccccc2OCCNCCOc3c(OC)cccc3OC)c1"}, {"compound_id": 3261480, "pref_name": "CARBONOCHLORIDOTHIOIC ACID, S-(PHENYLMETHYL) ESTER", "inchikey": "LWUBFVLHBIOKSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClOS/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "ClC(=O)SCC1=CC=CC=C1"}, {"compound_id": 3428865, "pref_name": "2-(4-((3-BUTYL-5-(2-CHLOROBENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "DPVLKPTYCDXXGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27ClN4O3S/c1-2-3-12-25-31-32-28(37-18-20-8-4-7-11-24(20)29)33(25)17-19-13-15-21(16-14-19)30-26(34)22-9-5-6-10-23(22)27(35)36/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,34)(H,35,36)", "smiles": "CCCCc1nnc(SCc2ccccc2Cl)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3255501, "pref_name": "ALLOPUMILIOTOXIN 323B'", "inchikey": "DQSBNMJLDZIARX-OSJHGSQXSA-N", "inchi": "InChI=1S/C19H33NO3/c1-5-16(21)14(3)9-8-13(2)11-15-12-20-10-6-7-17(20)19(4,23)18(15)22/h9,11,13,16-18,21-23H,5-8,10,12H2,1-4H3/b14-9+,15-11+/t13?,16-,17-,18+,19+/m0/s1", "smiles": "[H][C@@]12CCCN1CC(=C/C(C)CC=C(/C)[C@@H](O)CC)[C@@H](O)[C@]2(C)O"}, {"compound_id": 3429375, "pref_name": "SYRINGIC ACID", "inchikey": "JMSVCTWVEWCHDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)", "smiles": "COc1cc(cc(OC)c1O)C(=O)O"}, {"compound_id": 3427897, "pref_name": "5-(2-CHLORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-7-(PIPERAZINE-1-CARBONYL)-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "JUXDLXJBIWNUOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21Cl3N4O2/c26-19-5-2-1-4-16(19)17-12-15(24(33)31-10-8-29-9-11-31)13-22-18(17)14-30-25(34)32(22)23-20(27)6-3-7-21(23)28/h1-7,12-13,29H,8-11,14H2,(H,30,34)", "smiles": "Clc1ccccc1c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)C(=O)N5CCNCC5"}, {"compound_id": 3230210, "pref_name": "PHENOL, 4-METHOXY-3-(METHOXYMETHYL)-", "inchikey": "WKFHMCQSKSSHIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-11-6-7-5-8(10)3-4-9(7)12-2/h3-5,10H,6H2,1-2H3", "smiles": "COCc1cc(ccc1OC)O"}, {"compound_id": 3439255, "pref_name": "(Z)-3-(4-CHLOROTHIAZOL-2-YLIMINO)INDOLIN-2-ONE", "inchikey": "VZSPTOGHIXTUTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6ClN3OS/c12-8-5-17-11(14-8)15-9-6-3-1-2-4-7(6)13-10(9)16/h1-5H,(H,13,14,15,16)", "smiles": "Clc1csc(\\N=C\\2/C(=O)Nc3ccccc23)n1"}, {"compound_id": 3256644, "pref_name": "2-BUTENOIC ACID, 3-METHYL-, 3-METHYL-3-BUTENYL ESTER", "inchikey": "GRTNNHGFEQUXEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-8(2)5-6-12-10(11)7-9(3)4/h7H,1,5-6H2,2-4H3", "smiles": "CC(=C)CCOC(=O)C=C(C)C"}, {"compound_id": 3449197, "pref_name": "PROPYL 4-(4,6-DIMETHYLPYRIMIDIN-2-YLOXY)PHENOXY ACETATE", "inchikey": "CWESOYGFCZZXJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O4/c1-4-9-21-16(20)11-22-14-5-7-15(8-6-14)23-17-18-12(2)10-13(3)19-17/h5-8,10H,4,9,11H2,1-3H3", "smiles": "CCCOC(=O)COc1ccc(Oc2nc(C)cc(C)n2)cc1"}, {"compound_id": 2322385, "pref_name": "NOMEGESTROL", "inchikey": "KZUIYQJTUIACIG-YBZCJVABSA-N", "inchi": "InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C"}, {"compound_id": 3243306, "pref_name": "-D-GLUCOPYRANOSIDE, 3-PHENYL-2-PROPENYL, (E)-", "inchikey": "KHPCPRHQVVSZAH-GUNCLKARSA-N", "inchi": "InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1", "smiles": "OC[C@H]1O[C@@H](OCC=Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3439181, "pref_name": "N-(4-((3-BUTYL-5-(PHENYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "WXGYUPAPIWXHCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N8OS/c1-2-3-13-24-29-32-27(37-21-9-5-4-6-10-21)35(24)18-19-14-16-20(17-15-19)28-26(36)23-12-8-7-11-22(23)25-30-33-34-31-25/h4-12,14-17H,2-3,13,18H2,1H3,(H,28,36)(H,30,31,33,34)", "smiles": "CCCCc1nnc(Sc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3222597, "pref_name": "ENTACAPONE 3-O-GLUCURONIDE", "inchikey": "QFIJKZUWSRMQEH-IJKJBMBDSA-N", "inchi": "InChI=1S/C20H23N3O11/c1-3-22(4-2)18(28)10(8-21)5-9-6-11(23(31)32)13(24)12(7-9)33-20-16(27)14(25)15(26)17(34-20)19(29)30/h5-7,14-17,20,24-27H,3-4H2,1-2H3,(H,29,30)/b10-5+/t14-,15-,16+,17-,20+/m0/s1", "smiles": "CCN(CC)C(=O)/C(=C/c1cc(c(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)N(=O)=O)/C#N"}, {"compound_id": 3460224, "pref_name": "(2'E)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)-N'-(2-METHYL-5-(PROP-1-EN-2-YL)CYCLOHEX-2-ENYLIDENE)BENZOHYDRAZIDE", "inchikey": "WTPQXGGCSJGDAW-QUPMIFSKSA-N", "inchi": "InChI=1S/C24H24F3N3O/c1-15(2)17-12-11-16(3)22(13-17)29-30-23(31)20-9-4-5-10-21(20)28-19-8-6-7-18(14-19)24(25,26)27/h4-11,14,17,28H,1,12-13H2,2-3H3,(H,30,31)/b29-22+", "smiles": "CC(=C)C1CC=C(C)\\C(=N\\NC(=O)c2ccccc2Nc3cccc(c3)C(F)(F)F)\\C1"}, {"compound_id": 3440780, "pref_name": "((1R,2R,3S,4R)-2,3-DIHYDROXY-4-(9H-PURIN-9-YL)CYCLOPENTYL)METHYL PHOSPHATE", "inchikey": "LMTPNQVTXJENPB-QQRDMOCMSA-N", "inchi": "InChI=1S/C11H15N4O6P/c16-9-6(3-21-22(18,19)20)1-8(10(9)17)15-5-14-7-2-12-4-13-11(7)15/h2,4-6,8-10,16-17H,1,3H2,(H2,18,19,20)/t6-,8-,9-,10+/m1/s1", "smiles": "O[C@@H]1[C@@H](COP(=O)(O)O)C[C@H]([C@@H]1O)n2cnc3cncnc23"}, {"compound_id": 3452154, "pref_name": "(S)-2-(2-BENZOYLPHENYL)-2-HYDROXY-3-(4-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)PHENYL)PROPANOIC ACID", "inchikey": "WKVNRENFQUQKDH-UMSFTDKQSA-N", "inchi": "InChI=1S/C34H29NO6/c1-23-30(35-32(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-34(39,33(37)38)29-15-9-8-14-28(29)31(36)25-10-4-2-5-11-25/h2-19,39H,20-22H2,1H3,(H,37,38)/t34-/m0/s1", "smiles": "Cc1oc(nc1CCOc2ccc(C[C@@](O)(C(=O)O)c3ccccc3C(=O)c4ccccc4)cc2)c5ccccc5"}, {"compound_id": 3456258, "pref_name": "2-AMINO-6-BUTYL-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "VPISPUMLMJOZQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O3/c1-2-3-4-8-5-6-10-9(7-8)12(17)11(13(15)18)14(16)19-10/h5-7H,2-4,16H2,1H3,(H2,15,18)", "smiles": "CCCCc1ccc2OC(=C(C(=O)N)C(=O)c2c1)N"}, {"compound_id": 3231773, "pref_name": "2-ETHOXYBUTANE", "inchikey": "VSCUCHUDCLERMY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3", "smiles": "O(CC)C(C)CC"}, {"compound_id": 3427640, "pref_name": "(S)-BENZYL 1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL(PROPYL)CARBAMATE ", "inchikey": "NESOUKIOVGKPKU-SSEXGKCCSA-N", "inchi": "InChI=1S/C33H43N3O4S/c1-3-22-36(33(37)40-27-28-13-7-4-8-14-28)31-20-24-35(25-21-31)23-19-30(29-15-9-5-10-16-29)26-34(2)41(38,39)32-17-11-6-12-18-32/h4-18,30-31H,3,19-27H2,1-2H3/t30-/m1/s1", "smiles": "CCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OCc4ccccc4"}, {"compound_id": 3213617, "pref_name": "DIMETHYLARSINE", "inchikey": "HBNBMOGARBJBHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7As/c1-3-2/h3H,1-2H3", "smiles": "C[AsH]C"}, {"compound_id": 3434859, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-1-MORPHOLINO-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "UUCXSKDLJMIIHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22Cl2N4O3/c22-16-1-3-17(4-2-16)30-18-5-6-19(20(23)11-18)21(28,13-27-15-24-14-25-27)12-26-7-9-29-10-8-26/h1-6,11,14-15,28H,7-10,12-13H2", "smiles": "OC(CN1CCOCC1)(Cn2cncn2)c3ccc(Oc4ccc(Cl)cc4)cc3Cl"}, {"compound_id": 3251956, "pref_name": "2,8-DIHYDROXY-4B,5,6,10B,11,12-HEXAHYDROCHRYSENE", "inchikey": "WKSBLYZBEPGLTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O2/c19-13-3-7-15-11(9-13)1-5-17-16-8-4-14(20)10-12(16)2-6-18(15)17/h3-4,7-10,17-20H,1-2,5-6H2", "smiles": "Oc1ccc2C3CCc4cc(O)ccc4C3CCc2c1"}, {"compound_id": 3458070, "pref_name": "(E)-2-(3-(4-CHLOROPHENYL)ACRYLOYL)-3HBENZO[F]CHROMEN-3-ONE", "inchikey": "FEQRAKTXSNFWHG-YRNVUSSQSA-N", "inchi": "InChI=1S/C22H13ClO3/c23-16-9-5-14(6-10-16)7-11-20(24)19-13-18-17-4-2-1-3-15(17)8-12-21(18)26-22(19)25/h1-13H/b11-7+", "smiles": "Clc1ccc(\\C=C\\C(=O)C2=Cc3c(OC2=O)ccc4ccccc34)cc1"}, {"compound_id": 3222543, "pref_name": "2-CHLORO-5-(PHENYLSULPHONYL)ANILINE", "inchikey": "PNYNNXFKKSRJJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClNO2S/c13-11-7-6-10(8-12(11)14)17(15,16)9-4-2-1-3-5-9/h1-8H,14H2", "smiles": "Nc1c(Cl)ccc(c1)S(=O)(=O)c1ccccc1"}, {"compound_id": 3214095, "pref_name": "ABAFUNGIN", "inchikey": "TYBHXIFFPVFXQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)", "smiles": "Cc1ccc(Oc2ccccc2-c2csc(N=C3NCCCN3)n2)c(C)c1"}, {"compound_id": 3451981, "pref_name": "N-FURFURYLIDENE-M-TOLUIDINE", "inchikey": "CWGOLYXBBBGIBC-UKTHLTGXSA-N", "inchi": "InChI=1S/C12H11NO/c1-10-4-2-5-11(8-10)13-9-12-6-3-7-14-12/h2-9H,1H3/b13-9+", "smiles": "Cc1cccc(c1)\\N=C\\c2occc2"}, {"compound_id": 3446241, "pref_name": "7-METHOXY-3-PHENYL-2-(PIPERAZIN-1-YL)-1,8-NAPHTHYRIDINE", "inchikey": "FBNPKPCDLAQFSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4O/c1-24-17-8-7-15-13-16(14-5-3-2-4-6-14)19(22-18(15)21-17)23-11-9-20-10-12-23/h2-8,13,20H,9-12H2,1H3", "smiles": "COc1ccc2cc(c3ccccc3)c(nc2n1)N4CCNCC4"}, {"compound_id": 3438572, "pref_name": "8-TERT-BUTYL-5-(2-(DIMETHYLAMINO)ETHYLAMINO)-6H-[1,2,3]TRIAZOLO[4,5,1-DE]ACRIDIN-6-ONE", "inchikey": "FABTZOYPJNBKJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N5O/c1-21(2,3)13-6-9-17-14(12-13)20(27)18-15(22-10-11-25(4)5)7-8-16-19(18)26(17)24-23-16/h6-9,12,22H,10-11H2,1-5H3", "smiles": "CN(C)CCNc1ccc2nnn3c4ccc(cc4C(=O)c1c23)C(C)(C)C"}, {"compound_id": 2324076, "pref_name": "TIDEGLUSIB", "inchikey": "PMJIHLSCWIDGMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2", "smiles": "O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1"}, {"compound_id": 3448977, "pref_name": "3-(3-FLUOROPHENYL)-1,1-DIMETHYLUREA", "inchikey": "ANWCBSUPTRJETC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11FN2O/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,13)", "smiles": "CN(C)C(=O)Nc1cccc(F)c1"}, {"compound_id": 3243423, "pref_name": "(E,E,Z)-UNDECA-1,3,5,8-TETRAENE", "inchikey": "JXRWPVZILDJGFO-NDNIUKBNSA-N", "inchi": "InChI=1S/C11H16/c1-3-5-7-9-11-10-8-6-4-2/h3,5-9,11H,1,4,10H2,2H3/b7-5+,8-6+,11-9+", "smiles": "CCC=CCC=CC=CC=C"}, {"compound_id": 3433011, "pref_name": "PYRIMORPH", "inchikey": "QEUOHPLVFSQWME-CYVLTUHYSA-N", "inchi": "InChI=1S/C22H25ClN2O2/c1-22(2,3)18-6-4-16(5-7-18)19(17-8-9-24-20(23)14-17)15-21(26)25-10-12-27-13-11-25/h4-9,14-15H,10-13H2,1-3H3/b19-15-", "smiles": "CC(C)(C)c1ccc(cc1)\\C(=C\\C(=O)N2CCOCC2)\\c3ccnc(Cl)c3"}, {"compound_id": 3220024, "pref_name": "1-ETHOXYHEX-3-ENE", "inchikey": "KKLPFVDULNZJLW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-3-5-6-7-8-9-4-2/h5-6H,3-4,7-8H2,1-2H3", "smiles": "O(CC)CCC=CCC"}, {"compound_id": 3207438, "pref_name": "BIS(2-CHLOROETHYL) CARBONATE", "inchikey": "WQULVXNWEYLDJY-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8Cl2O3/c6-1-3-9-5(8)10-4-2-7/h1-4H2", "smiles": "O=C(OCCCl)OCCCl"}, {"compound_id": 3193680, "pref_name": "DOCOSANAMIDE, N-[2-[(2-CYANOETHYL)[2-[(2-CYANOETHYL)AMINO]ETHYL]AMINO]ETHYL]-", "inchikey": "UUERCIFOWAZFFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H61N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(38)36-28-31-37(29-22-25-34)30-27-35-26-21-24-33/h35H,2-23,26-31H2,1H3,(H,36,38)", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCC#N)CCC#N"}, {"compound_id": 3211265, "pref_name": "PHOSPHORIC ACID, 2,2-DICHLORO-1-(2,5-DICHLOROPHENYL)ETHENYL DIETHYL ESTER", "inchikey": "VMQYCMUSQVOVTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13Cl4O4P/c1-3-18-21(17,19-4-2)20-11(12(15)16)9-7-8(13)5-6-10(9)14/h5-7H,3-4H2,1-2H3", "smiles": "CCO[P](=O)(OCC)OC(=C(Cl)Cl)c1cc(Cl)ccc1Cl"}, {"compound_id": 2318934, "pref_name": "ECONAZOLE", "inchikey": "LEZWWPYKPKIXLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2", "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3236546, "pref_name": "ADIBENDAN", "inchikey": "TVLQBBHUNDMTEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O/c1-16(2)10-7-12-13(8-11(10)20-15(16)21)19-14(18-12)9-3-5-17-6-4-9/h3-8H,1-2H3,(H,18,19)(H,20,21)", "smiles": "CC1(C)C(=O)Nc2cc3nc([nH]c3cc12)c4ccncc4"}, {"compound_id": 3199608, "pref_name": "1,4-BENZENEDIAMINE", "inchikey": "CBCKQZAAMUWICA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2", "smiles": "NC1=CC=C(N)C=C1"}, {"compound_id": 2322058, "pref_name": "GLPG-1205", "inchikey": "IRBAWVGZNJIROV-SFHVURJKSA-N", "inchi": "InChI=1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1", "smiles": "O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2"}, {"compound_id": 2320224, "pref_name": "BECLABUVIR", "inchikey": "ZTTKEBYSXUCBSE-VSBZUFFNSA-N", "inchi": "InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1", "smiles": "COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21"}, {"compound_id": 3229265, "pref_name": "2,3-DICHLOROPROPYL ACRYLATE", "inchikey": "VNBVMEJAPNHJSI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8Cl2O2/c1-2-6(9)10-4-5(8)3-7/h2,5H,1,3-4H2", "smiles": "O=C(OCC(Cl)CCl)C=C"}, {"compound_id": 3257941, "pref_name": "2R-HYDROXYLAURIC ACID", "inchikey": "YDZIJQXINJLRLL-LLVKDONJSA-N", "smiles": "CCCCCCCCCCC(C(=O)O)O"}, {"compound_id": 3459599, "pref_name": "(1R,3S,5R,7R,9R,10S)-4,11-DIMETHYL-6-(3,4,5-TRIMETHOXY-PHENYL)-2-((S)-3,4,5-TRIMETHOXY-PHENYL)-3,7-DIOXA-TRICYCLO[6.2.2.0*4,9*]DODECAN-12-ONE", "inchikey": "GVXCBZVARFSSLB-XLZSEDNSSA-N", "inchi": "InChI=1S/C30H38O9/c1-15-18-13-19-27(25(15)31)38-24(16-9-20(32-3)28(36-7)21(10-16)33-4)14-30(19,2)39-26(18)17-11-22(34-5)29(37-8)23(12-17)35-6/h9-12,15,18-19,24,26-27H,13-14H2,1-8H3/t15-,18?,19-,24-,26-,27-,30+/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2C[C@]3(C)O[C@@H]([C@H]4C[C@@H]3[C@@H](O2)C(=O)[C@@H]4C)c5cc(OC)c(OC)c(OC)c5"}, {"compound_id": 3250948, "pref_name": "QUINO[2,3-B]ACRIDINE-7,14-DIONE, 2,9-DICHLORO-5,6,12,13-TETRAHYDRO-", "inchikey": "QSHKTWMVEGIPMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12Cl2N2O2/c21-9-1-3-15-11(5-9)19(25)13-8-18-14(7-17(13)23-15)20(26)12-6-10(22)2-4-16(12)24-18/h1-6H,7-8H2,(H,23,25)(H,24,26)", "smiles": "Clc1cc2c([nH]c3c(Cc4c(C3)c(=O)c3c([nH]4)ccc(Cl)c3)c2=O)cc1"}, {"compound_id": 3237631, "pref_name": "1-METHYL-1-(4-METHYLCYCLOHEX-2-ENYL)ETHYL ISOBUTYRATE", "inchikey": "URCBVDFQDTZIBF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,8,10-12H,7,9H2,1-5H3", "smiles": "O=C(OC(C)(C)C1C=CC(C)CC1)C(C)C"}, {"compound_id": 2124108, "pref_name": "GLIPIZIDE", "inchikey": "ZJJXGWJIGJFDTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)", "smiles": "Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1"}, {"compound_id": 3232620, "pref_name": "CARUMONAM", "inchikey": "UIMOJFJSJSIGLV-JNHMLNOCSA-N", "inchi": "InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1", "smiles": "c1c(nc(s1)N)/C(=N/OCC(=O)O)/C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)O)COC(=O)N"}, {"compound_id": 3205456, "pref_name": "2-(4-METHYLPHENYL)-1,3-BENZOXAZOLE", "inchikey": "UTMZWCTVPHAOJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3", "smiles": "Cc1ccc(cc1)c1nc2c(o1)cccc2"}, {"compound_id": 3455564, "pref_name": "N-(1-(ALLYLOXY)PROPAN-2-YL)-2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "VETXRMNZSLDLJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClNO2/c1-5-11-22-13-15(4)20(17(21)12-19)18(14(2)3)16-9-7-6-8-10-16/h5-10,15H,1,11-13H2,2-4H3", "smiles": "CC(COCC=C)N(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3248761, "pref_name": "L-(-)2-AMINO-3-UREIDOPROPIONIC ACID", "inchikey": "GZYFIMLSHBLMKF-REOHCLBHSA-N", "inchi": "InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1", "smiles": "N[C@@H](CNC(N)=O)C(O)=O"}, {"compound_id": 3445756, "pref_name": "2-(4-FLUOROPHENYL)-1H-INDOLE-3-CARBALDEHYDE", "inchikey": "RLQLBZDVAGJSFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10FNO/c16-11-7-5-10(6-8-11)15-13(9-18)12-3-1-2-4-14(12)17-15/h1-9,17H", "smiles": "Fc1ccc(cc1)c2[nH]c3ccccc3c2C=O"}, {"compound_id": 3239421, "pref_name": "METHYL 2-{4-[4-({4-[(4-HYDROXYPHENYL)(PHENYL)METHYL]PIPERIDIN-1-YL}OXY)BUTYL]PHENYL}-2-METHYLPROPANOATE", "inchikey": "UETFAILCJZLHOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H41NO4/c1-33(2,32(36)37-3)29-16-12-25(13-17-29)9-7-8-24-38-34-22-20-28(21-23-34)31(26-10-5-4-6-11-26)27-14-18-30(35)19-15-27/h4-6,10-19,28,31,35H,7-9,20-24H2,1-3H3", "smiles": "COC(=O)C(C)(C)c1ccc(CCCCON2CCC(CC2)C(c2ccccc2)c2ccc(O)cc2)cc1"}, {"compound_id": 3452368, "pref_name": "4-(3,4,5-TRIMETHOXYBENZYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "SGJGHYUJOMAUPE-NHDPSOOVSA-N", "inchi": "InChI=1S/C20H17NO5/c1-24-17-8-12(9-18(25-2)20(17)26-3)11-21-15-10-16(22)19(23)14-7-5-4-6-13(14)15/h4-11H,1-3H3/b21-11-", "smiles": "COc1cc(\\C=N/C2=CC(=O)C(=O)c3ccccc23)cc(OC)c1OC"}, {"compound_id": 3455852, "pref_name": "TRETRAMETHYLAMMONIUM IODIDE", "inchikey": "RXMRGBVLCSYIBO-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H12N.HI/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1", "smiles": "[I-].C[N+](C)(C)C"}, {"compound_id": 3231191, "pref_name": "P-CHLOROPHENYL-O-NITROPHENYL ETHER", "inchikey": "KVYVAGCVKWBOBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNO3/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H", "smiles": "[O-][N+](=O)c1c(Oc2ccc(Cl)cc2)cccc1"}, {"compound_id": 3197336, "pref_name": "1-(2-DEOXY-BETA-L-ERYTHROPENTAFURANOSYL)-5-METHYL-2,4(1H)-PYRIMIDINONE", "inchikey": "CKTSBUTUHBMZGZ-CHKWXVPMSA-N", "inchi": "InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1", "smiles": "NC1=NC(=O)N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO)O2"}, {"compound_id": 3221072, "pref_name": "3-(3-(METHYLSULFONYL)PHENYL)PIPERIDINE", "inchikey": "KMVLMAUQHRUFDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2S/c1-16(14,15)12-6-2-4-10(8-12)11-5-3-7-13-9-11/h2,4,6,8,11,13H,3,5,7,9H2,1H3", "smiles": "CS(=O)(=O)c1cccc(c1)C1CCCNC1"}, {"compound_id": 3240606, "pref_name": "VINYL HYDROGEN ADIPATE", "inchikey": "PRQREXSTQVWUGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2H,1,3-6H2,(H,9,10)", "smiles": "OC(=O)CCCCC(=O)OC=C"}, {"compound_id": 3233766, "pref_name": "6-METHYLHEPT-5-EN-2-ONE OXIME", "inchikey": "UUTIAUFCXVFAOM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO/c1-7(2)5-4-6-8(3)9-10/h5,10H,4,6H2,1-3H3", "smiles": "ON=C(C)CCC=C(C)C"}, {"compound_id": 3220542, "pref_name": "HEPTANE, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-PENTADECAFLUORO-7-(TRIFLUOROMETHOXY)-", "inchikey": "YNBWNZPDOMGTFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F18O/c9-1(10,2(11,12)4(15,16)6(19,20)21)3(13,14)5(17,18)7(22,23)27-8(24,25)26", "smiles": "FC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3429423, "pref_name": "E-N-BENZOXAZOL-2-YL-N'-[2-PHENYL-1-PYRIDIN-2-YL-ETHYLIDENE]-HYDRAZINE ", "inchikey": "PAYACXPKLIXROI-PTGBLXJZSA-N", "inchi": "InChI=1S/C20H16N4O/c1-2-8-15(9-3-1)14-18(16-10-6-7-13-21-16)23-24-20-22-17-11-4-5-12-19(17)25-20/h1-13H,14H2,(H,22,24)/b23-18+", "smiles": "C(\\C(=N/Nc1oc2ccccc2n1)\\c3ccccn3)c4ccccc4"}, {"compound_id": 3433570, "pref_name": "3-(2-CHLOROPHENYLIMINO)-9-OXA-4-THIA-1,2-DIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "ILEJWCFMUBLHQW-FLFQWRMESA-N", "inchi": "InChI=1S/C22H30ClN3O2S/c23-18-12-8-9-13-19(18)24-21-25-26-22(29-21)15-10-6-4-2-1-3-5-7-14-20(27)28-17-11-16-22/h8-9,12-13H,1-7,10-11,14-17H2/b24-21-", "smiles": "Clc1ccccc1\\N=C\\2/SC3(CCCCCCCCCCC(=O)OCCC3)N=N2"}, {"compound_id": 3441160, "pref_name": "7-METHOXY-2-(THIOPHEN-2-YL)CHROMAN-4-ONE", "inchikey": "UHNMWWNRTISZKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3S/c1-16-9-4-5-10-11(15)8-13(17-12(10)7-9)14-3-2-6-18-14/h2-7,13H,8H2,1H3", "smiles": "COc1ccc2C(=O)CC(Oc2c1)c3cccs3"}, {"compound_id": 3444574, "pref_name": "ALPHA-HYDRAZINE ORNITHINE", "inchikey": "RAVCUGHWPXUAHL-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H13N3O2/c6-3-1-2-4(8-7)5(9)10/h4,8H,1-3,6-7H2,(H,9,10)/t4-/m0/s1", "smiles": "NCCC[C@H](NN)C(=O)O"}, {"compound_id": 3451853, "pref_name": "N-(4-CHLOROPHENYL)-2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)ACETAMIDE", "inchikey": "LZOHBDREYOFDPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN4O3S/c1-12-19-18(15-5-3-4-6-16(15)28(26,27)23(19)2)22-24(12)11-17(25)21-14-9-7-13(20)8-10-14/h3-10H,11H2,1-2H3,(H,21,25)", "smiles": "CN1c2c(C)n(CC(=O)Nc3ccc(Cl)cc3)nc2c4ccccc4S1(=O)=O"}, {"compound_id": 3454246, "pref_name": "N'-TERT-BUTYL-N'-(2-CHLOROBENZOYL)-2,4-DIMETHYLBENZOHYDRAZIDE", "inchikey": "RGVVLCHDQQUBHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O2/c1-13-10-11-15(14(2)12-13)18(24)22-23(20(3,4)5)19(25)16-8-6-7-9-17(16)21/h6-12H,1-5H3,(H,22,24)", "smiles": "Cc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)c(C)c1"}, {"compound_id": 3225654, "pref_name": "DIHYROXY-1H-INDOLE GLUCURONIDE I", "inchikey": "IAHCDPVIVIKDFJ-DIACKHNESA-N", "inchi": "InChI=1S/C14H15NO8/c16-7-3-5-1-2-15-6(5)4-8(7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-19H,(H,20,21)/t9-,10-,11+,12-,14+/m1/s1", "smiles": "c1c[nH]c2cc(c(cc12)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3441831, "pref_name": "1-(3-(4-CHLOROOXAZOL-5-YL)-1H-INDOL-1-YL)PROPAN-1-ONE", "inchikey": "JHMBJKFNVQJLFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2O2/c1-2-12(18)17-7-10(13-14(15)16-8-19-13)9-5-3-4-6-11(9)17/h3-8H,2H2,1H3", "smiles": "CCC(=O)n1cc(c2ocnc2Cl)c3ccccc13"}, {"compound_id": 3453824, "pref_name": "O-ETHYL S-METHYL 2-OXOOXAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "QPOSMMSZZMSTFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12NO4PS/c1-3-11-12(9,13-2)7-4-5-10-6(7)8/h3-5H2,1-2H3", "smiles": "CCOP(=O)(SC)N1CCOC1=O"}, {"compound_id": 3247222, "pref_name": "BENZAMIDENAFIL", "inchikey": "ZISFCTXLAXIEMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24)", "smiles": "COc1ccc(CN=C(O)c2cc(ccc2NC(C)CO)N(=O)=O)cc1OC"}, {"compound_id": 3234810, "pref_name": "2-(2-THIENYL)ETHYL 2-METHYLBUTYRATE", "inchikey": "XSDPFNMJFNZEIN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O2S/c1-3-9(2)11(12)13-7-6-10-5-4-8-14-10/h4-5,8-9H,3,6-7H2,1-2H3", "smiles": "O=C(OCCC=1SC=CC1)C(C)CC"}, {"compound_id": 3230735, "pref_name": "CLOGUANAMIL", "inchikey": "FEYBPSKVORXMON-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN5O/c10-7-3-6(2-1-5(7)4-11)14-9(16)15-8(12)13/h1-3H,(H5,12,13,14,15,16)", "smiles": "c1cc(c(cc1NC(=O)N=C(N)N)Cl)C#N"}, {"compound_id": 3212072, "pref_name": "4'-METHOXY(1,1'-BIPHENYL)-2,5-DIOL", "inchikey": "SKYIVTXTOISXEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c1-16-11-5-2-9(3-6-11)12-8-10(14)4-7-13(12)15/h2-8,14-15H,1H3", "smiles": "COc1ccc(cc1)c1c(O)ccc(O)c1"}, {"compound_id": 3443003, "pref_name": "1-(2,6-DIFLUOROPHENYL)-7-(3-ETHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "XAMPJMZIABPDCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F2N3O3/c1-2-13-11-26(9-8-25-13)14-6-7-15-19(10-14)27(12-16(21(15)28)22(29)30)20-17(23)4-3-5-18(20)24/h3-7,10,12-13,25H,2,8-9,11H2,1H3,(H,29,30)", "smiles": "CCC1CN(CCN1)c2ccc3C(=O)C(=CN(c3c2)c4c(F)cccc4F)C(=O)O"}, {"compound_id": 3261932, "pref_name": "3,5-DIMETHYL-1H-PYRAZOLE-1-CARBOXAMIDINE NITRATE", "inchikey": "AGYXIUAGBLMBGV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10N4.HNO3/c1-4-3-5(2)10(9-4)6(7)8;2-1(3)4/h3H,1-2H3,(H3,7,8);(H,2,3,4)", "smiles": "O=[N+]([O-])O.N=C(N)N1N=C(C=C1C)C"}, {"compound_id": 3220673, "pref_name": "HYDROXYDINONYLBENZENESULPHONIC ACID", "inchikey": "ZPAOFJRSHDHADM-UHFFFAOYSA-N", "inchi": "InChI=1/C24H42O4S/c1-3-5-7-9-11-13-15-17-21-19-20-23(29(26,27)28)24(25)22(21)18-16-14-12-10-8-6-4-2/h19-20,25H,3-18H2,1-2H3,(H,26,27,28)", "smiles": "O=S(=O)(O)C1=CC=C(C(=C1O)CCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3246449, "pref_name": "MCPA-THIOETHYL", "inchikey": "AZFKQCNGMSSWDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO2S/c1-3-15-11(13)7-14-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3", "smiles": "CCSC(=O)COc1c(C)cc(Cl)cc1"}, {"compound_id": 3225458, "pref_name": "ACETAMIDE, N-(2,4-DIMETHYL-3-NITROPHENYL)-", "inchikey": "UCPGMSZAKZKWRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3/c1-6-4-5-9(11-8(3)13)7(2)10(6)12(14)15/h4-5H,1-3H3,(H,11,13)", "smiles": "CC(=O)Nc1c(C)c(c(C)cc1)[N+](=O)[O-]"}, {"compound_id": 3431272, "pref_name": "3-METHYL-2-BUTANOL", "inchikey": "MXLMTQWGSQIYOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3", "smiles": "CC(C)C(C)O"}, {"compound_id": 3248611, "pref_name": "3\u00df-HYDROXY-16-METHYLPREGNA-5,16-DIEN-20-ONE", "inchikey": "WYOKDIKHIXWWOC-LXIBVNSESA-N", "inchi": "InChI=1/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5,16-19,24H,6-12H2,1-4H3", "smiles": "O=C(C1=C(C)CC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C"}, {"compound_id": 3230499, "pref_name": "1,3,5,7-TETRAAZABICYCLO[3.3.1]NONANE, 3,7-DIACETYL-", "inchikey": "BUPCSJIRCTYAHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N4O2/c1-8(14)12-4-10-3-11(5-12)7-13(6-10)9(2)15/h3-7H2,1-2H3", "smiles": "CC(=O)N1CN2CN(C1)CN(C2)C(=O)C"}, {"compound_id": 3439238, "pref_name": "1-(4-AMINOSULFONYLPHENYL)-3-(4-FLUOROPHENYL)-5-(3,5-DIMETHOXYPHENYL)PYRAZOLINE", "inchikey": "JGPUUGXBTYUVSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22FN3O4S/c1-30-19-11-16(12-20(13-19)31-2)23-14-22(15-3-5-17(24)6-4-15)26-27(23)18-7-9-21(10-8-18)32(25,28)29/h3-13,23H,14H2,1-2H3,(H2,25,28,29)", "smiles": "COc1cc(OC)cc(c1)C2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4ccc(F)cc4"}, {"compound_id": 3223498, "pref_name": "PYRIMIDINE, 5-METHYL-", "inchikey": "TWGNOYAGHYUFFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2/c1-5-2-6-4-7-3-5/h2-4H,1H3", "smiles": "Cc1cncnc1"}, {"compound_id": 3207848, "pref_name": "SULFOXAFLOR METABOLITE (X11719474)", "inchikey": "YLQFVPNHUKREEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12F3N3O2S/c1-6(19(2,18)16-9(14)17)7-3-4-8(15-5-7)10(11,12)13/h3-6H,1-2H3,(H2,14,17)", "smiles": "CC(C1=CN=C(C=C1)C(F)(F)F)S(=NC(=O)N)(=O)C"}, {"compound_id": 3443359, "pref_name": "2-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)-N-(5-TRIFLUOROMETHYL-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "XFHYPYNZMIXJFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F3N4O3S2/c9-8(10,11)5-14-15-6(20-5)12-3(16)1-2-4(17)13-7(18)19-2/h2H,1H2,(H,12,15,16)(H,13,17,18)", "smiles": "FC(F)(F)c1nnc(NC(=O)CC2SC(=O)NC2=O)s1"}, {"compound_id": 3259001, "pref_name": "ALIZARIN YELLOW R", "inchikey": "YVJPMMYYRNHJAU-CCEZHUSRSA-N", "inchi": "InChI=1S/C13H9N3O5/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,14H,(H,18,19)/b15-9+", "smiles": "OC(=O)C1=CC(=NNc2ccc(cc2)[N+](=O)[O-])C=CC1=O"}, {"compound_id": 2320241, "pref_name": "OCTOXYNOL 9", "inchikey": "HNLXNOZHXNSSPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H50O8/c1-27(2,3)24-28(4,5)25-6-8-26(9-7-25)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29/h6-9,29H,10-24H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1"}, {"compound_id": 3246760, "pref_name": "2,3-DIHYDRO-THIENO[3,4-B][1,4]DIOXIN-5,7-DICARBOXYLIC ACID", "inchikey": "NWIYUAISDYJVMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O6S/c9-7(10)5-3-4(14-2-1-13-3)6(15-5)8(11)12/h1-2H2,(H,9,10)(H,11,12)", "smiles": "OC(=O)c1sc(C(O)=O)c2OCCOc12"}, {"compound_id": 3439004, "pref_name": "(Z)-4-(2,4-DIFLUOROBENZYLIDENE)-2-(4-FLUOROPHENYL)-1-(2-OXO-2-P-TOLYLETHYLAMINO)-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "HEGIBVUYLLBSKF-UUYOSTAYSA-N", "inchi": "InChI=1S/C25H18F3N3O2/c1-15-2-4-16(5-3-15)23(32)14-29-31-24(17-6-9-19(26)10-7-17)30-22(25(31)33)12-18-8-11-20(27)13-21(18)28/h2-13,29H,14H2,1H3/b22-12-", "smiles": "Cc1ccc(cc1)C(=O)CNN2C(=O)\\C(=C\\c3ccc(F)cc3F)\\N=C2c4ccc(F)cc4"}, {"compound_id": 3240838, "pref_name": "7-CHLORO-2-METHYLQUINOLINE", "inchikey": "WQZQFYRSYLXBGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClN/c1-7-2-3-8-4-5-9(11)6-10(8)12-7/h2-6H,1H3", "smiles": "Cc1nc2cc(Cl)ccc2cc1"}, {"compound_id": 3235993, "pref_name": "S-(1-METHYL-1-(4-METHYL-2-OXOCYCLOHEXYL) ETHYL) (1R-TRANS)ETHANETHIOATE.", "inchikey": "AMXPURQVAMENCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h8,10H,5-7H2,1-4H3", "smiles": "CC1CCC(C(=O)C1)C(C)(C)SC(C)=O"}, {"compound_id": 3447573, "pref_name": "(E)-ETHYL 3-[(S)-1-PHENYLETHYLAMINO]-3-(4-(TRIFLUOROMETHYL)-PHENYLAMINO)-2-CYANOACRYLATE", "inchikey": "KAHJBIATAPTMAA-HLAUDOPJSA-N", "inchi": "InChI=1S/C21H20F3N3O2/c1-3-29-20(28)18(13-25)19(26-14(2)15-7-5-4-6-8-15)27-17-11-9-16(10-12-17)21(22,23)24/h4-12,14,26-27H,3H2,1-2H3/b19-18+/t14-/m0/s1", "smiles": "CCOC(=O)\\C(=C(/N[C@@H](C)c1ccccc1)\\Nc2ccc(cc2)C(F)(F)F)\\C#N"}, {"compound_id": 3227694, "pref_name": "EINECS 304-407-7", "inchikey": "SJHZQZRZOQXGAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26BNO3/c1-11(2,7-14(5)6)8-15-13-16-9-12(3,4)10-17-13/h7-10H2,1-6H3", "smiles": "CN(C)CC(C)(C)COB1OCC(C)(C)CO1"}, {"compound_id": 3239802, "pref_name": "2,4,6-TRICHLOROPHENYL LAURATE", "inchikey": "KHCOZGXKVONPAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-17(22)23-18-15(20)12-14(19)13-16(18)21/h12-13H,2-11H2,1H3", "smiles": "CCCCCCCCCCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3433283, "pref_name": "DIPROPYL PHENYL(2-(TRIFLUOROMETHYL)BENZAMIDO)METHYLPHOSPHONATE", "inchikey": "ARQAZJHRASYFBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25F3NO4P/c1-3-14-28-30(27,29-15-4-2)20(16-10-6-5-7-11-16)25-19(26)17-12-8-9-13-18(17)21(22,23)24/h5-13,20H,3-4,14-15H2,1-2H3,(H,25,26)", "smiles": "CCCOP(=O)(OCCC)C(NC(=O)c1ccccc1C(F)(F)F)c2ccccc2"}, {"compound_id": 3438555, "pref_name": "(E)-1-(3-BROMO-2-HYDROXYL-4,6-DIMETHOXYPHENYL)-3-(PYRIDINE-3-YL)PROP-2-EN-1-ONE", "inchikey": "JJPCCNKRECLVFV-AATRIKPKSA-N", "inchi": "InChI=1S/C16H14BrNO4/c1-21-12-8-13(22-2)15(17)16(20)14(12)11(19)6-5-10-4-3-7-18-9-10/h3-9,20H,1-2H3/b6-5+", "smiles": "COc1cc(OC)c(C(=O)\\C=C\\c2cccnc2)c(O)c1Br"}, {"compound_id": 3434870, "pref_name": "LATIFOLIN DIACETATE", "inchikey": "JOGYACZATMMYNJ-OAHLLOKOSA-N", "inchi": "InChI=1S/C21H22O6/c1-6-15(16-9-7-8-10-18(16)26-13(2)22)17-11-21(27-14(3)23)20(25-5)12-19(17)24-4/h6-12,15H,1H2,2-5H3/t15-/m1/s1", "smiles": "COc1cc(OC)c(cc1OC(=O)C)[C@H](C=C)c2ccccc2OC(=O)C"}, {"compound_id": 3227491, "pref_name": "1,4-DIBROMOBUTAN-2-OL", "inchikey": "PSSRAPMBSMSACN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Br2O/c5-2-1-4(7)3-6/h4,7H,1-3H2", "smiles": "BrCCC(O)CBr"}, {"compound_id": 2125174, "pref_name": "RIVASTIGMINE TARTRATE", "inchikey": "GWHQHAUAXRMMOT-MERQFXBCSA-N", "inchi": "InChI=1S/C14H22N2O2.C4H6O6/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;5-1(3(7)8)2(6)4(9)10/h7-11H,6H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;/m0./s1", "smiles": "CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3259045, "pref_name": "LACTO-N-FUCOPENTAOSE I", "inchikey": "PURDHDAKEQOEJF-ZQUXULAPSA-N", "inchi": "InChI=1S/C32H55NO25/c1-8-16(40)21(45)24(48)30(51-8)55-14(7-38)28(58-32-26(50)23(47)19(43)12(5-36)54-32)27(13(6-37)56-31-25(49)22(46)18(42)11(4-35)53-31)57-29-15(33-9(2)39)20(44)17(41)10(3-34)52-29/h6,8,10-32,34-36,38,40-50H,3-5,7H2,1-2H3,(H,33,39)/t8-,10+,11+,12+,13-,14+,15+,16+,17+,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28+,29+,30-,31+,32+/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C=O)[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3235188, "pref_name": "SODIUM SULPHITE", "inchikey": "GEHJYWRUCIMESM-UHFFFAOYSA-L", "inchi": "InChI=1/2Na.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2", "smiles": "[Na+].[Na+].[O-]S(=O)[O-]"}, {"compound_id": 3430867, "pref_name": "TERMINOLIC ACID", "inchikey": "IDQVFXZQPGAVAM-GGVBUJAJSA-N", "inchi": "InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21+,22+,23-,26+,27-,28+,29+,30-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3235092, "pref_name": "ENPIPRAZOLE", "inchikey": "WBFVWQJVMMIQFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN4/c1-19-13-14(12-18-19)6-7-20-8-10-21(11-9-20)16-5-3-2-4-15(16)17/h2-5,12-13H,6-11H2,1H3", "smiles": "Cn1cc(CCN2CCN(CC2)c3ccccc3Cl)cn1"}, {"compound_id": 3259918, "pref_name": "5,10,14,16-TETRAHYDROXY-2,3-EPOXYGRAYANOTOXAN-6-YL ACETATE (RHODOJAPONIN II)", "inchikey": "FJISLLRXVSQIES-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34O7/c1-10(23)28-13-8-21-9-19(4,25)11(16(21)24)6-7-12(21)20(5,26)15-14-17(29-14)18(2,3)22(13,15)27/h11-17,24-27H,6-9H2,1-5H3", "smiles": "CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)(C)O"}, {"compound_id": 3229080, "pref_name": "N-(2,6-DIMETHYLPHENYL)PYRROLIDINE-1-ACETAMIDE MONOHYDROCHLORIDE", "inchikey": "FOZDSRIRBNRBDI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20N2O.ClH/c1-11-6-5-7-12(2)14(11)15-13(17)10-16-8-3-4-9-16;/h5-7H,3-4,8-10H2,1-2H3,(H,15,17);1H", "smiles": "Cl.O=C(NC=1C(=CC=CC1C)C)CN2CCCC2"}, {"compound_id": 3454678, "pref_name": "(E)-2-(2-((4-BROMOPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "AJOAJGCPGPQIRZ-CAPFRKAQSA-N", "inchi": "InChI=1S/C17H17BrN2O3/c1-19-17(21)16(20-22-2)15-6-4-3-5-12(15)11-23-14-9-7-13(18)8-10-14/h3-10H,11H2,1-2H3,(H,19,21)/b20-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(Br)cc2"}, {"compound_id": 2123732, "pref_name": "DOCETAXEL", "inchikey": "XCDIRYDKECHIPE-QHEQPUDQSA-N", "inchi": "InChI=1S/C43H53NO14.3H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;;;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O"}, {"compound_id": 3435663, "pref_name": "7-(2-CHLOROPHENYL)-9,10-DIHYDRO-7H,11HBENZOPYRANO[3,2-C]CHROMENE-6,8-DIONE", "inchikey": "NXPFBZIQWOQICZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15ClO4/c23-14-8-3-1-6-12(14)18-19-15(24)9-5-11-17(19)26-21-13-7-2-4-10-16(13)27-22(25)20(18)21/h1-4,6-8,10,18H,5,9,11H2", "smiles": "Clc1ccccc1C2C3=C(CCCC3=O)OC4=C2C(=O)Oc5ccccc45"}, {"compound_id": 3427414, "pref_name": "1,1,1-TRIFLUORO-3-[[3-(1,1,2,2-TETRAFLUORO-ETHOXY)-BENZYL]-(3-P-TOLYLOXY-PHENYL)-AMINO]-PROPAN-2-OL ", "inchikey": "JLYOTGQSNHLLQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22F7NO3/c1-16-8-10-19(11-9-16)35-20-6-3-5-18(13-20)33(15-22(34)24(28,29)30)14-17-4-2-7-21(12-17)36-25(31,32)23(26)27/h2-13,22-23,34H,14-15H2,1H3", "smiles": "Cc1ccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)cc1"}, {"compound_id": 3202813, "pref_name": "BARBITURIC ACID,5(1-MEBU),5-B-BROMALLYL", "inchikey": "ZGVCLZRQOUEZHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17BrN2O3/c1-4-5-7(2)12(6-8(3)13)9(16)14-11(18)15-10(12)17/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18)", "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br"}, {"compound_id": 3437956, "pref_name": "(Z)-3-(4-HYDROXY-3-METHOXYBENZYLIDENE)-2-(4-HYDROXY-3-METHOXYPHENYL)-6-METHYLCHROMAN-4-ONE", "inchikey": "MENZNGDHGRKDDK-WOJGMQOQSA-N", "inchi": "InChI=1S/C25H22O6/c1-14-4-9-21-17(10-14)24(28)18(11-15-5-7-19(26)22(12-15)29-2)25(31-21)16-6-8-20(27)23(13-16)30-3/h4-13,25-27H,1-3H3/b18-11+", "smiles": "COc1cc(\\C=C/2\\C(Oc3ccc(C)cc3C2=O)c4ccc(O)c(OC)c4)ccc1O"}, {"compound_id": 3258641, "pref_name": "2,2-DINITROPROPYL METHACRYLATE", "inchikey": "QTIMQTTZBLVHIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O6/c1-5(2)6(10)15-4-7(3,8(11)12)9(13)14/h1,4H2,2-3H3", "smiles": "CC(=C)C(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3438347, "pref_name": "4-(3-(4-METHOXYPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-3-METHYL-1,5-DIPHENYL-1H-PYRAZOLE", "inchikey": "LLELBTSHLLFNIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H28N4O/c1-23-31(32(25-12-6-3-7-13-25)36(33-23)27-16-10-5-11-17-27)30-22-29(24-18-20-28(37-2)21-19-24)34-35(30)26-14-8-4-9-15-26/h3-21,30H,22H2,1-2H3", "smiles": "COc1ccc(cc1)C2=NN(C(C2)c3c(C)nn(c4ccccc4)c3c5ccccc5)c6ccccc6"}, {"compound_id": 2322413, "pref_name": "SODIUM BROMIDE", "inchikey": "JHJLBTNAGRQEKS-UHFFFAOYSA-M", "inchi": "InChI=1S/BrH.Na/h1H;/q;+1/p-1", "smiles": "[Br-].[Na+]"}, {"compound_id": 3244245, "pref_name": "(R)-[[(PHENYLMETHOXY)CARBONYL]AMINO]PHENYLACETIC ACID", "inchikey": "RLDJWBVOZVJJOS-CQSZACIVSA-N", "inchi": "InChI=1/C16H15NO4/c18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,20)(H,18,19)", "smiles": "O=C(O)C(NC(=O)OCC=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3240050, "pref_name": "OLOMOUCINE", "inchikey": "GTVPOLSIJWJJNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)", "smiles": "CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO"}, {"compound_id": 3435213, "pref_name": "(5-(4-CHLORO-2-(CYCLOPROPYLCARBAMOYL)-6-METHYLPHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOL-3-YL)METHYL ACETATE", "inchikey": "UQPWWQNPEUGRQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21Cl2N5O4/c1-12-8-14(24)9-17(22(32)27-15-5-6-15)20(12)28-23(33)19-10-16(11-34-13(2)31)29-30(19)21-18(25)4-3-7-26-21/h3-4,7-10,15H,5-6,11H2,1-2H3,(H,27,32)(H,28,33)", "smiles": "CC(=O)OCc1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC3CC3)n(n1)c4ncccc4Cl"}, {"compound_id": 3431125, "pref_name": "ETHYL 2-(5-((6-NITRO-4-OXO-4H-CHROMEN-3-YL)METHYLENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE ", "inchikey": "ZLTYUPCFOTWQQL-WLRTZDKTSA-N", "inchi": "InChI=1S/C17H12N2O8S/c1-2-26-14(20)7-18-16(22)13(28-17(18)23)5-9-8-27-12-4-3-10(19(24)25)6-11(12)15(9)21/h3-6,8H,2,7H2,1H3/b13-5+", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C\\C2=COc3ccc(cc3C2=O)[N+](=O)[O-])\\C1=O"}, {"compound_id": 3449604, "pref_name": "6-CHLORO-N2-ETHYL-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "QDWNIMWOSOMTIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16ClN5/c1-3-15-12-17-11(14)18-13(19-12)16-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,15,16,17,18,19)", "smiles": "CCNc1nc(Cl)nc(NC(C)c2ccccc2)n1"}, {"compound_id": 3255410, "pref_name": "N-METHYLENEANILINE", "inchikey": "VULHYRAYXYTONQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N/c1-8-7-5-3-2-4-6-7/h2-6H,1H2", "smiles": "C=Nc1ccccc1"}, {"compound_id": 3255086, "pref_name": "TRIDECENE", "inchikey": "XWVHBWQEYOROBE-HWKANZROSA-N", "inchi": "InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5H,4,6-13H2,1-2H3/b5-3+", "smiles": "CCCCCCCCCCC=CC"}, {"compound_id": 3433596, "pref_name": "ETHYL 3-(5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)PROPANOATE", "inchikey": "FTHKFHUYIWKJMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN2O4S2/c1-2-27-17(24)7-8-28-20-22-14-10-15(13(21)9-16(14)29-20)23-18(25)11-5-3-4-6-12(11)19(23)26/h9-10H,2-8H2,1H3", "smiles": "CCOC(=O)CCSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2s1"}, {"compound_id": 3233287, "pref_name": "TERT-BUTYL 5-OXO-L-PROLINATE", "inchikey": "QXGSPAGZWRTTOT-LURJTMIESA-N", "inchi": "InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1", "smiles": "CC(C)(C)OC(=O)C1CCC(=O)N1"}, {"compound_id": 3207294, "pref_name": "5-(AMINOMETHYL)-2-CHLOROPYRIDINE", "inchikey": "XPARFBOWIYMLMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H,3,8H2", "smiles": "NCc1ccc(Cl)nc1"}, {"compound_id": 3251201, "pref_name": "AMEZINUM", "inchikey": "VXROHTDSRBRJLN-UHFFFAOYSA-O", "inchi": "InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1", "smiles": "COc1cc(N)cn[n+]1-c1ccccc1"}, {"compound_id": 3249022, "pref_name": "N,N-DIETHYLHEXADECAN-1-AMIDE", "inchikey": "MEBZVMXZXFKHJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(5-2)6-3/h4-19H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)N(CC)CC"}, {"compound_id": 3223461, "pref_name": "4,2-THIOPENTANONE", "inchikey": "KHIPEWLRUGVKIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10OS/c1-4(6)3-5(2)7/h5,7H,3H2,1-2H3", "smiles": "CC(CC(=O)C)S"}, {"compound_id": 3218489, "pref_name": "DIMETHOXYDIPHENYLSILANE", "inchikey": "AHUXYBVKTIBBJW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16O2Si/c1-15-17(16-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3", "smiles": "O(C)[Si](OC)(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 2324948, "pref_name": "SKLB1028", "inchikey": "WSOHOUHPUOAXIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N9/c1-17(2)33-22-21(29-24(33)28-19-5-4-10-25-15-19)16-26-23(30-22)27-18-6-8-20(9-7-18)32-13-11-31(3)12-14-32/h4-10,15-17H,11-14H2,1-3H3,(H,28,29)(H,26,27,30)", "smiles": "CC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21"}, {"compound_id": 3449885, "pref_name": "4-METHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "DTEHQKITILJADX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5Cl3N4/c1-2-10-3(5(6,7)8)12-4(9)11-2/h1H3,(H2,9,10,11,12)", "smiles": "Cc1nc(N)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3452447, "pref_name": "5-(5-((2,4-DIAMINOPYRIMIDIN-5-YL)METHYL)-2,3-DIMETHOXYPHENYL)PENT-4-YNOIC ACID", "inchikey": "NTEDBEJGQHMAKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O4/c1-25-14-9-11(8-13-10-21-18(20)22-17(13)19)7-12(16(14)26-2)5-3-4-6-15(23)24/h7,9-10H,4,6,8H2,1-2H3,(H,23,24)(H4,19,20,21,22)", "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(C#CCCC(=O)O)c1OC"}, {"compound_id": 3449779, "pref_name": "3-(4-PHENOXYPHENOXY)-N-PROPYLPROPAN-1-AMINE", "inchikey": "QWMOICYFNUPSCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO2/c1-2-13-19-14-6-15-20-16-9-11-18(12-10-16)21-17-7-4-3-5-8-17/h3-5,7-12,19H,2,6,13-15H2,1H3", "smiles": "CCCNCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3217306, "pref_name": "3-[(3-HYDROXYCYCLOHEXYL)METHYL]-1,7,8-TRIMETHYLPURINE-2,6-DIONE", "inchikey": "QJYDMSYDZAXBOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4O3/c1-9-16-13-12(17(9)2)14(21)18(3)15(22)19(13)8-10-5-4-6-11(20)7-10/h10-11,20H,4-8H2,1-3H3", "smiles": "Cc1nc2c(c(=O)n(C)c(=O)n2CC2CCCC(C2)O)n1C"}, {"compound_id": 3242895, "pref_name": "6-METHOXY-2,7-DIMETHYLOCT-6-EN-1-OL", "inchikey": "NJXHHYFDABKKEC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-9(2)11(13-4)7-5-6-10(3)8-12/h10,12H,5-8H2,1-4H3", "smiles": "OCC(C)CCCC(OC)=C(C)C"}, {"compound_id": 3229667, "pref_name": "3-ETHYL-6-METHOXY-5-METHYL-2-[2-(METHYLTHIO)BUT-1-ENYL]BENZOTHIAZOLIUM IODIDE", "inchikey": "LMZNVANCBNRMPZ-UHFFFAOYSA-M", "inchi": "InChI=1/C16H22NOS2.HI/c1-6-12(19-5)9-16-17(7-2)13-8-11(3)14(18-4)10-15(13)20-16;/h8-10H,6-7H2,1-5H3;1H/q+1;/p-1", "smiles": "[I-].O(C1=CC=2SC(C=C(SC)CC)=[N+](C2C=C1C)CC)C"}, {"compound_id": 3206573, "pref_name": "CARBONIC ACID, 2-[(1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRACENYL)OXY]ETHYL ETHYL ESTER", "inchikey": "GLVDLLVMSDGVDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO7/c1-2-25-19(24)27-8-7-26-13-9-12(21)14-15(16(13)20)18(23)11-6-4-3-5-10(11)17(14)22/h3-6,9,21H,2,7-8,20H2,1H3", "smiles": "CCOC(=O)OCCOc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1N"}, {"compound_id": 3206307, "pref_name": "1-HEPTENE, 2-METHYL-", "inchikey": "RCBGGJURENJHKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h2,4-7H2,1,3H3", "smiles": "CCCCCC(=C)C"}, {"compound_id": 3212137, "pref_name": "BENZONITRILE, 4-[[(4-HEXYLPHENYL)METHYLENE]AMINO]-", "inchikey": "MOXOWUJNSDTVNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2/c1-2-3-4-5-6-17-7-9-19(10-8-17)16-22-20-13-11-18(15-21)12-14-20/h7-14,16H,2-6H2,1H3/b22-16+", "smiles": "CCCCCCc1ccc(C=Nc2ccc(cc2)C#N)cc1"}, {"compound_id": 3443639, "pref_name": "7,7-DIMETHYL-4-(2-THIOXO-1,2-DIHYDROQUINOLIN-3-YL)-3,4,7,8-TETRAHYDROQUINAZOLINE-2,5(1H,6H)-DIONE", "inchikey": "SCUUASFGPMHGAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O2S/c1-19(2)8-13-15(14(23)9-19)16(22-18(24)21-13)11-7-10-5-3-4-6-12(10)20-17(11)25/h3-7,16H,8-9H2,1-2H3,(H,20,25)(H2,21,22,24)", "smiles": "CC1(C)CC2=C(C(NC(=O)N2)C3=Cc4ccccc4NC3=S)C(=O)C1"}, {"compound_id": 3123085, "pref_name": "TULMIMETOSTAT", "inchikey": "CAAWBLRXQXMGHV-JAGNJQOISA-N", "inchi": "InChI=1S/C28H36ClN3O5S/c1-15-10-23(38-5)21(27(34)31-15)12-30-26(33)20-11-22(29)25-24(16(20)2)36-28(3,37-25)17-6-8-18(9-7-17)32-13-19(14-32)35-4/h10-11,17-19H,6-9,12-14H2,1-5H3,(H,30,33)(H,31,34)/t17-,18-,28-/m1/s1", "smiles": "COC1CN([C@H]2CC[C@H]([C@@]3(C)Oc4c(Cl)cc(C(=O)NCc5c(SC)cc(C)[nH]c5=O)c(C)c4O3)CC2)C1"}, {"compound_id": 3450747, "pref_name": "6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "KSIARGPACPDPRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2/c1-3-7-14-12(5-1)9-16-11-17(14)10-13-6-2-4-8-15(13)16/h1-8H,9-11H2", "smiles": "C1N2Cc3ccccc3N1Cc4ccccc24"}, {"compound_id": 3453350, "pref_name": "N-(2-CHLORO-4-NITROPHENYL)-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE", "inchikey": "YXCHUJNDWUXLKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClF3N2O4S/c14-11-7-9(19(20)21)4-5-12(11)18-24(22,23)10-3-1-2-8(6-10)13(15,16)17/h1-7,18H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)c(Cl)c1"}, {"compound_id": 2322236, "pref_name": "GREPAFLOXACIN", "inchikey": "AIJTTZAVMXIJGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)", "smiles": "Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1"}, {"compound_id": 3456621, "pref_name": "4-METHYL-3-PHENYL-1-(2-(2-PHENYLTHIAZOL-4-YL)PROPAN-2-YL)-1H-PYRROL-2(5H)-ONE", "inchikey": "XQYJRTPZUNIMSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2OS/c1-16-14-25(22(26)20(16)17-10-6-4-7-11-17)23(2,3)19-15-27-21(24-19)18-12-8-5-9-13-18/h4-13,15H,14H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2csc(n2)c3ccccc3)c4ccccc4"}, {"compound_id": 3204922, "pref_name": "6-[4-[(1-ETHYLPYRROLIDIN-2-YL)METHYLCARBAMOYL]-2-ETHYLSULFONYL-5-METHOXYANILINO]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID (AMISULPRIDE-MET 32 -545)", "inchikey": "FUBWGDGNGOEIIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H35N3O10S/c1-4-26-8-6-7-12(26)11-24-21(30)13-9-16(37(33,34)5-2)14(10-15(13)35-3)25-22-19(29)17(27)18(28)20(36-22)23(31)32/h9-10,12,17-20,22,25,27-29H,4-8,11H2,1-3H3,(H,24,30)(H,31,32)", "smiles": "S(=O)(c1c(NC3OC(C(O)=O)C(O)C(C3O)O)cc(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3206332, "pref_name": "BENZOIC ACID, 5-HEXADECYL-2-HYDROXY-", "inchikey": "VCLDAIPENLEIRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-22(24)21(19-20)23(25)26/h17-19,24H,2-16H2,1H3,(H,25,26)", "smiles": "CCCCCCCCCCCCCCCCc1cc(C(=O)O)c(O)cc1"}, {"compound_id": 3237629, "pref_name": "PROPANAMIDE, N,N-DIMETHYL-", "inchikey": "MBHINSULENHCMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO/c1-4-5(7)6(2)3/h4H2,1-3H3", "smiles": "CCC(=O)N(C)C"}, {"compound_id": 3446062, "pref_name": "2-BROMO-4-CHLOROFLUOROBENZENE", "inchikey": "YFFUYGSLQXVHMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrClF/c7-5-3-4(8)1-2-6(5)9/h1-3H", "smiles": "Fc1ccc(Cl)cc1Br"}, {"compound_id": 3441823, "pref_name": "STREPTOCHLORIN", "inchikey": "BKYJGKRXUHPPLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClN2O/c12-11-10(15-6-14-11)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H", "smiles": "Clc1ncoc1c2c[nH]c3ccccc23"}, {"compound_id": 3204787, "pref_name": "PYRIDINE SULFONAMIDE", "inchikey": "WBUFOXXQVMYCKR-UHFFFAOYSA-N", "smiles": "COC1=C(C(=CC=N1)C(F)(F)F)S(=O)(=O)N"}, {"compound_id": 3428599, "pref_name": "4,4'-(3-HYDROXYPROPANE-1,2-DIYL)DIPHENOL ", "inchikey": "WPRITGBJGHUHOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O3/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,16-18H,9-10H2", "smiles": "OCC(Cc1ccc(O)cc1)c2ccc(O)cc2"}, {"compound_id": 2126719, "pref_name": "FILIBUVIR", "inchikey": "SLVAPEZTBDBAPI-GDLZYMKVSA-N", "inchi": "InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1", "smiles": "CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1"}, {"compound_id": 3227895, "pref_name": "(4-BROMOPHENYL)DIPHENYLPHOSPHINE", "inchikey": "YNLBCLNFEOKEHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrP/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H", "smiles": "Brc1ccc(cc1)P(c1ccccc1)c1ccccc1"}, {"compound_id": 3212976, "pref_name": "OCTADECANOIC ACID, 2-(2-BUTOXYETHOXY)ETHYL ESTER", "inchikey": "JFLVPDTYNNSVGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(27)30-25-24-29-23-22-28-21-6-4-2/h3-25H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCCC"}, {"compound_id": 3223871, "pref_name": "DIMETHYL CYSTINATE", "inchikey": "NXPNPYNCKSWEHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O4S2/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2/h5-6H,3-4,9-10H2,1-2H3", "smiles": "COC(=O)C(N)CSSCC(N)C(=O)OC"}, {"compound_id": 3257244, "pref_name": "3-OXOTETRADECANOIC ACID GLYCERIDE", "inchikey": "CLJFAQLOWURDGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O5/c1-2-3-4-5-6-7-8-9-10-11-15(19)12-17(21)22-14-16(20)13-18/h16,18,20H,2-14H2,1H3", "smiles": "OCC(O)COC(=O)CC(=O)CCCCCCCCCCC"}, {"compound_id": 3198896, "pref_name": "1,1,3,3-TETRACHLOROBUTANE", "inchikey": "NGAUWAOLBDDRKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl4/c1-4(7,8)2-3(5)6/h3H,2H2,1H3", "smiles": "CC(Cl)(Cl)CC(Cl)Cl"}, {"compound_id": 3235882, "pref_name": "N,N-DIMETHYL-N'-(2-METHYLPHENYL)ACETAMIDINE", "inchikey": "UENINLIJIFKGHL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16N2/c1-9-7-5-6-8-11(9)12-10(2)13(3)4/h5-8H,1-4H3", "smiles": "N(C=1C=CC=CC1C)=C(N(C)C)C"}, {"compound_id": 3458280, "pref_name": "5-(4-CHLOROPHENYL)-6,7,8,9-TETRAHYDRO-2-(3,4-DIMETHOXYPHENYL)PYRIMIDO[4,5-B]QUINOLIN-4(3H,5H,10H)-ONE", "inchikey": "AGBFSMPFXGZQPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24ClN3O3/c1-31-19-12-9-15(13-20(19)32-2)23-28-24-22(25(30)29-23)21(14-7-10-16(26)11-8-14)17-5-3-4-6-18(17)27-24/h7-13,21H,3-6H2,1-2H3,(H2,27,28,29,30)", "smiles": "COc1ccc(cc1OC)C2=NC3=C(C(C4=C(CCCC4)N3)c5ccc(Cl)cc5)C(=O)N2"}, {"compound_id": 3429119, "pref_name": "2-PHENYL-5-(2-(4-PHENYLPIPERAZIN-1-YL)ETHYL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "LCOXKZYCBKEFQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N4/c1-3-7-21(8-4-1)25-26-23-12-11-20(19-24(23)27-25)13-14-28-15-17-29(18-16-28)22-9-5-2-6-10-22/h1-12,19H,13-18H2,(H,26,27)", "smiles": "C(Cc1ccc2[nH]c(nc2c1)c3ccccc3)N4CCN(CC4)c5ccccc5"}, {"compound_id": 2320982, "pref_name": "TRICLOFOS", "inchikey": "YYQRGCZGSFRBAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)", "smiles": "O=P(O)(O)OCC(Cl)(Cl)Cl"}, {"compound_id": 3257628, "pref_name": "SODIUM 1,4-BIS(HEPTYLOXY)-1,4-DIOXOBUTANE-2-SULFONATE", "inchikey": "RKQHKJFUNXLPGE-UHFFFAOYSA-M", "inchi": "InChI=1/C18H34O7S.Na/c1-3-5-7-9-11-13-24-17(19)15-16(26(21,22)23)18(20)25-14-12-10-8-6-4-2;/h16H,3-15H2,1-2H3,(H,21,22,23);/q;+1/p-1", "smiles": "[Na+].CCCCCCCOC(=O)CC(C(=O)OCCCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3247558, "pref_name": "INTERMEDINE", "inchikey": "SFVVQRJOGUKCEG-OPQSFPLASA-N", "inchi": "InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1", "smiles": "C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O"}, {"compound_id": 3429487, "pref_name": "[(1S)-5-{3-[4-(4-ETHYL-1,3-THIAZOL-2-YL)-2-METHOXYPHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "YVTAAESLMBHKDQ-SFHVURJKSA-N", "inchi": "InChI=1S/C26H29NO5S/c1-3-20-16-33-26(27-20)19-7-10-23(24(14-19)30-2)32-12-4-11-31-21-8-9-22-17(13-21)5-6-18(22)15-25(28)29/h7-10,13-14,16,18H,3-6,11-12,15H2,1-2H3,(H,28,29)/t18-/m0/s1", "smiles": "CCc1csc(n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)c(OC)c2"}, {"compound_id": 2324116, "pref_name": "GUSPERIMUS TRIHYDROCHLORIDE", "inchikey": "AXSPHUWXYSZPBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37N7O3.3ClH/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20;;;/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23);3*1H", "smiles": "Cl.Cl.Cl.N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN"}, {"compound_id": 3429725, "pref_name": "2-(4-BROMOBENZYL)-5-CHLOROBENZO[D]OXAZOLE", "inchikey": "UUCVQIQOMQYYQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9BrClNO/c15-10-3-1-9(2-4-10)7-14-17-12-8-11(16)5-6-13(12)18-14/h1-6,8H,7H2", "smiles": "Clc1ccc2oc(Cc3ccc(Br)cc3)nc2c1"}, {"compound_id": 3216965, "pref_name": "CARPRAZIDIL", "inchikey": "ZDRYGFWIWWCNDA-NTEUORMPSA-N", "inchi": "InChI=1S/C12H13N5O4/c1-20-11(18)14-9-7-8(16-5-3-2-4-6-16)13-10-15-12(19)21-17(9)10/h2-3H,4-7H2,1H3/b14-9+", "smiles": "COC(=O)NC1=CC(=NC2=NC(=O)ON12)N3CCC=CC3"}, {"compound_id": 3201948, "pref_name": "3-[(6-AMINOTRIMETHYLHEXYL)AMINO]PROPIONONITRILE", "inchikey": "MBZWKHVKQKPTFN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25N3/c1-11(7-4-5-8-13)12(2,3)15-10-6-9-14/h11,15H,4-8,10,13H2,1-3H3", "smiles": "N#CCCNC(C)(C)C(C)CCCCN"}, {"compound_id": 3232641, "pref_name": "CHELIDONINE", "inchikey": "GHKISGDRQRSCII-ZOCIIQOWSA-N", "inchi": "InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1", "smiles": "CN1Cc2c3OCOc3ccc2[C@H]2[C@@H](O)Cc3cc4OCOc4cc3[C@@H]12"}, {"compound_id": 3227151, "pref_name": "1-METHYL-3-(3-PYRIDYL)-5-(2-HYDROXYMETHYLPHENYL)-1H-1,2,4-TRIAZOLE", "inchikey": "UDBQGHIODMCIFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O/c1-19-15(13-7-3-2-5-12(13)10-20)17-14(18-19)11-6-4-8-16-9-11/h2-9,20H,10H2,1H3", "smiles": "Cn1nc(nc1c2ccccc2CO)c3cccnc3"}, {"compound_id": 3248796, "pref_name": "2-PROPENOYL CHLORIDE, 3-PHENYL-", "inchikey": "WOGITNXCNOTRLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+", "smiles": "ClC(=O)/C=C/c1ccccc1"}, {"compound_id": 3249858, "pref_name": "ACODAZOLE HYDROCHLORIDE", "inchikey": "XJXLRNPVSQADMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N5O/c1-12-10-18(19-16(23-12)8-9-17-20(19)22-11-21-17)24-14-4-6-15(7-5-14)25(3)13(2)26/h4-11H,1-3H3,(H,21,22)(H,23,24)", "smiles": "[H+].[Cl-].CN(C(C)=O)c1ccc(Nc2cc(C)nc3ccc4[nH]cnc4c23)cc1"}, {"compound_id": 3243451, "pref_name": "(4-ISOBUTYLPHENYL)ACETONITRILE", "inchikey": "INYXZKUEDMCFSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N/c1-10(2)9-12-5-3-11(4-6-12)7-8-13/h3-6,10H,7,9H2,1-2H3", "smiles": "CC(C)Cc1ccc(CC#N)cc1"}, {"compound_id": 3261103, "pref_name": "ISOPROPYL 3-(2-FURANYL)ACRYLATE", "inchikey": "ASFDSPFXJFSSEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-8(2)13-10(11)6-5-9-4-3-7-12-9/h3-8H,1-2H3/b6-5+", "smiles": "CC(C)OC(=O)/C=C/c1ccco1"}, {"compound_id": 3224328, "pref_name": "2-AMINO-N-BENZYL-4-CHLORO-5-SULPHAMOYLBENZAMIDE", "inchikey": "IEWOHHVSDFBULI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN3O3S/c15-11-7-12(16)10(6-13(11)22(17,20)21)14(19)18-8-9-4-2-1-3-5-9/h1-7H,8,16H2,(H,18,19)(H2,17,20,21)", "smiles": "Nc1cc(Cl)c(cc1C(=O)NCc1ccccc1)S(=O)(=O)N"}, {"compound_id": 3195871, "pref_name": "2-NITRO-5-SULFANYLBENZOIC ACID", "inchikey": "GANZODCWZFAEGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)", "smiles": "O=C(O)c1cc(S)ccc1[N+](=O)[O-]"}, {"compound_id": 3220469, "pref_name": "BIS(2-AMINOETHYL) OCTYL PHOSPHATE", "inchikey": "HZNODAMWRWZWQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H29N2O4P/c1-2-3-4-5-6-7-10-16-19(15,17-11-8-13)18-12-9-14/h2-14H2,1H3", "smiles": "CCCCCCCCOP(=O)(OCCN)OCCN"}, {"compound_id": 3458705, "pref_name": "2-(ETHOXYCARBONYL-METHYLTHIO)-3-PHENYL-4-OXO-6-METHYL-(3H)-QUINAZOLINE", "inchikey": "DRIMJVQYVHPBSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3S/c1-3-24-17(22)12-25-19-20-16-10-9-13(2)11-15(16)18(23)21(19)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3", "smiles": "CCOC(=O)CSC1=Nc2ccc(C)cc2C(=O)N1c3ccccc3"}, {"compound_id": 3259500, "pref_name": "1-[4-(2-METHYL-2-PENTENYL)PHENYL]ETHAN-1-ONE", "inchikey": "JYKPODDVWQNCRG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O/c1-4-5-11(2)10-13-6-8-14(9-7-13)12(3)15/h5-9H,4,10H2,1-3H3", "smiles": "O=C(C1=CC=C(C=C1)CC(=CCC)C)C"}, {"compound_id": 3196707, "pref_name": "PRUNASIN", "inchikey": "ZKSZEJFBGODIJW-GMDXDWKASA-N", "inchi": "InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1", "smiles": "OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3223221, "pref_name": "3,8,9-TRIHYDROXY-6-METHYL-4,4,5-TRIS(3-METHYLBUT-2-ENYL)ANTHRACEN-1(4H)-ONE", "inchikey": "STXNXYCDWWHABB-UHFFFAOYSA-N", "inchi": "InChI=1/C30H36O4/c1-17(2)8-9-21-20(7)14-24(31)27-22(21)15-23-28(29(27)34)25(32)16-26(33)30(23,12-10-18(3)4)13-11-19(5)6/h8,10-11,14-16,31,33-34H,9,12-13H2,1-7H3", "smiles": "O=C1C=C(O)C(C=2C=C3C(C(O)=CC(=C3CC=C(C)C)C)=C(O)C12)(CC=C(C)C)CC=C(C)C"}, {"compound_id": 3217855, "pref_name": "3-([(PERFLUOROOCTYL)SULFONYL]{3-[(2-HYDROXYETHYL)(DIMETHYL)AZANIUMYL]PROPYL}AMINO)-1-PROPANESULFONATE", "inchikey": "FZCRAUGJBWCZQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23F17N2O6S2/c1-37(2,8-9-38)7-3-5-36(6-4-10-44(39,40)41)45(42,43)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h38H,3-10H2,1-2H3", "smiles": "C[N](C)(CCO)CCCN(CCCS(O)(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3428092, "pref_name": "DEHYDROZINGERONE", "inchikey": "AFWKBSMFXWNGRE-ONEGZZNKSA-N", "inchi": "InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+", "smiles": "COc1cc(\\C=C\\C(=O)C)ccc1O"}, {"compound_id": 3239344, "pref_name": "N-(2-HYDROXYETHYL)-N'-ALLYLTHIOUREA", "inchikey": "VUVPNTYTOUGMDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2OS/c1-2-3-7-6(10)8-4-5-9/h2,9H,1,3-5H2,(H2,7,8,10)", "smiles": "OCCNC(=S)NCC=C"}, {"compound_id": 3440397, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(4-FLUOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "SZQNIQRBOAMJHR-CIWDHGNMSA-N", "inchi": "InChI=1S/C27H23FO5/c1-31-18-25(27(30)32-2)24-6-4-3-5-21(24)17-33-23-14-10-20(11-15-23)26(29)16-9-19-7-12-22(28)13-8-19/h3-16,18H,17H2,1-2H3/b16-9+,25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3ccc(F)cc3"}, {"compound_id": 3122919, "pref_name": "ZUNSEMETINIB", "inchikey": "FQPQMJULRZINPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22ClF2N5O3/c1-13-10-30-18(17-5-6-29-24(32-17)25(3,4)35)9-20(13)33-14(2)7-21(22(26)23(33)34)36-12-19-16(28)8-15(27)11-31-19/h5-11,35H,12H2,1-4H3", "smiles": "Cc1cnc(-c2ccnc(C(C)(C)O)n2)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O"}, {"compound_id": 3196476, "pref_name": "13-{[4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL]OXY}-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0\u00b9,\u00b9?.0?,?]HEXADECANE-5-CARBOXYLIC ACID", "inchikey": "OMHUCGDTACNQEX-OSHKXICASA-N", "inchi": "InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1", "smiles": "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3"}, {"compound_id": 3454304, "pref_name": "6-(5-ETHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID", "inchikey": "LUPUMOFEQFTIRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N2O3/c1-2-8-9(13-11(16)12-8)6-4-3-5-7-10(14)15/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)", "smiles": "CCC1NC(=O)NC1CCCCCC(=O)O"}, {"compound_id": 3235830, "pref_name": "STYRENE OXIDE, (S)-", "inchikey": "AWMVMTVKBNGEAK-MRVPVSSYSA-N", "inchi": "InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1", "smiles": "C1O[C@H]1C1=CC=CC=C1;C1O[C@H]1c2ccccc2"}, {"compound_id": 3447850, "pref_name": "3-(HYDROXY(4-((2-METHOXYETHOXY)METHOXY)PHENYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "YYTFDKWOPMIHGD-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H23NO6/c1-12(2)19-10-15(20)16(18(19)22)17(21)13-4-6-14(7-5-13)25-11-24-9-8-23-3/h4-7,12,21H,8-11H2,1-3H3/b17-16-", "smiles": "COCCOCOc1ccc(cc1)\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 3251758, "pref_name": "4,11-DIAMINO-2-(2,3-DIPHENYLPROPYL)-1H-NAPHTH(2,3-F]ISOINDOLE-1,3,5,10(2H)-TETRONE", "inchikey": "XJZVJDLFBCQWIK-UHFFFAOYSA-N", "inchi": "InChI=1/C31H23N3O4/c32-26-22-23(29(36)21-14-8-7-13-20(21)28(22)35)27(33)25-24(26)30(37)34(31(25)38)16-19(18-11-5-2-6-12-18)15-17-9-3-1-4-10-17/h1-14,19H,15-16,32-33H2", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(N)=C4C(=O)N(C(=O)C4=C(N)C13)CC(C=5C=CC=CC5)CC=6C=CC=CC6"}, {"compound_id": 3239604, "pref_name": "11\u0392,13-DIHYDROLACTUCOPICRIN", "inchikey": "ICJJPTZLMALYBH-ZUQDHHQASA-N", "inchi": "InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1", "smiles": "C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)OC(=O)CC4=CC=C(C=C4)O"}, {"compound_id": 3437961, "pref_name": "1-(4-BROMOPHENYL)-3-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)PROP-2-EN-1-ONE", "inchikey": "SQILPZPQMGZWFV-WUKNDPDISA-N", "inchi": "InChI=1S/C25H19BrN2O/c1-18-23(16-17-24(29)19-12-14-21(26)15-13-19)25(20-8-4-2-5-9-20)28(27-18)22-10-6-3-7-11-22/h2-17H,1H3/b17-16+", "smiles": "Cc1nn(c2ccccc2)c(c1\\C=C\\C(=O)c3ccc(Br)cc3)c4ccccc4"}, {"compound_id": 3442207, "pref_name": "7-BUTYL-4-(6-CHLORO-PYRIDIN-3-YLMETHYL)-5-NITRO-1,2,3,3A,4,6,7,8,9,9A-DECAHYDRO-4,7,8A-TRIAZA-CYCLOPENTA[B]NAPHTHALENE", "inchikey": "MDELNINZIPQAOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28ClN5O2/c1-2-3-9-23-13-18(26(27)28)20-24(14-23)12-16-5-4-6-17(16)25(20)11-15-7-8-19(21)22-10-15/h7-8,10,16-17H,2-6,9,11-14H2,1H3", "smiles": "CCCCN1CN2CC3CCCC3N(Cc4ccc(Cl)nc4)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3435561, "pref_name": "N-(4-CHLORO-2-(2-(2-FLUOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)PIVALAMIDE", "inchikey": "ZXVZMMGILNKTED-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClFN3O2/c1-12-9-14(21)10-15(17(12)24-19(27)20(2,3)4)18(26)25-23-11-13-7-5-6-8-16(13)22/h5-10,23H,11H2,1-4H3,(H,24,27)(H,25,26)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccccc2F)c1NC(=O)C(C)(C)C"}, {"compound_id": 3427167, "pref_name": "2-BUTYL-7-METHOXYMETHYL-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-BENZOIMIDAZOLE ", "inchikey": "OOTKPZWOHUCOTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N6O/c1-3-4-12-25-28-24-11-7-8-21(18-34-2)26(24)33(25)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)27-29-31-32-30-27/h5-11,13-16H,3-4,12,17-18H2,1-2H3,(H,29,30,31,32)", "smiles": "CCCCc1nc2cccc(COC)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3217447, "pref_name": "DIISOOCTYL PHOSPHONATE", "inchikey": "HXYIURVJRFSMCN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H35O3P/c1-15(2)11-7-5-9-13-18-20(17)19-14-10-6-8-12-16(3)4/h15-16,20H,5-14H2,1-4H3", "smiles": "O=P(OCCCCCC(C)C)OCCCCCC(C)C"}, {"compound_id": 3453610, "pref_name": "N-(3-NITROBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "NUBPFMOCANBQNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O3/c14-13(15)9-3-1-2-8(6-9)7-12-10-11-4-5-16-10/h1-3,6H,4-5,7H2,(H,11,12)", "smiles": "[O-][N+](=O)c1cccc(CNC2=NCCO2)c1"}, {"compound_id": 3225406, "pref_name": "2,2-DIMETHYLPROPIONYL BROMIDE", "inchikey": "PLUVDASVCADYIX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9BrO/c1-5(2,3)4(6)7/h1-3H3", "smiles": "O=C(Br)C(C)(C)C"}, {"compound_id": 3234632, "pref_name": "TRENBOLONE ACETATE", "inchikey": "CMRJPMODSSEAPL-FYQPLNBISA-N", "inchi": "InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1", "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C"}, {"compound_id": 3233914, "pref_name": "2-(METHYLAMINO)ISOBUTYRIC ACID", "inchikey": "DLAMVQGYEVKIRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)", "smiles": "CC(C)(C(=O)O)NC"}, {"compound_id": 3226869, "pref_name": "BUDDLEDIN B", "inchikey": "AXGJIHAKGFPXOX-VBRKHYKASA-N", "smiles": "C/C/1=C/CCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)O)(C)C"}, {"compound_id": 3195421, "pref_name": "ETHYL 3-OXOHEXANOATE", "inchikey": "KQWWVLVLVYYYDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3", "smiles": "CCCC(=O)CC(=O)OCC"}, {"compound_id": 3238101, "pref_name": "BENZENETHIOL, 3,5-DIMETHYL-", "inchikey": "CESBAYSBPMVAEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10S/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3", "smiles": "Cc1cc([S-])cc(C)c1"}, {"compound_id": 3447466, "pref_name": "1-METHYLAMINO-2-NITRO-1-[{(2-METHYL)TETRAHYDRO-3-FURYL}METHYLAMINO]ETHYLENE", "inchikey": "PBPIOANNQZKCIL-RMKNXTFCSA-N", "inchi": "InChI=1S/C9H17N3O3/c1-7-8(3-4-15-7)5-11-9(10-2)6-12(13)14/h6-8,10-11H,3-5H2,1-2H3/b9-6+", "smiles": "CN\\C(=C/[N+](=O)[O-])\\NCC1CCOC1C"}, {"compound_id": 3428066, "pref_name": "(E)-3-(4-METHOXY-PHENYL)-2-(3,4,5-TRIMETHOXY-PHENYL)-ACRYLONITRILE ", "inchikey": "IHKBGXGPWWAEPU-DHDCSXOGSA-N", "inchi": "InChI=1S/C19H19NO4/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-11H,1-4H3/b15-9-", "smiles": "COc1ccc(\\C=C(\\C#N)/c2cc(OC)c(OC)c(OC)c2)cc1"}, {"compound_id": 3450140, "pref_name": "2-(4-ISOBUTYLPHENOXY)ACETALDEHYDE O-PROPYL OXIME", "inchikey": "PHOHAZONAKWFLD-CXUHLZMHSA-N", "inchi": "InChI=1S/C15H23NO2/c1-4-10-18-16-9-11-17-15-7-5-14(6-8-15)12-13(2)3/h5-9,13H,4,10-12H2,1-3H3/b16-9+", "smiles": "CCCO\\N=C\\COc1ccc(CC(C)C)cc1"}, {"compound_id": 3254492, "pref_name": "HALOPROPANE", "inchikey": "YVWGMAFXEJHFRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3BrF4/c4-1-3(7,8)2(5)6/h2H,1H2", "smiles": "FC(F)C(F)(F)CBr"}, {"compound_id": 3447115, "pref_name": "2-(1-(2-CHLOROPHENYL)-2-NITROETHYL)-5-NITROISOINDOLINE-1,3-DIONE", "inchikey": "OHIUXRRKDCTHGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClN2O6/c18-14-4-2-1-3-10(14)13(8-19(23)24)15-16(21)11-6-5-9(20(25)26)7-12(11)17(15)22/h1-7,13,15H,8H2", "smiles": "[O-][N+](=O)CC(C1C(=O)c2ccc(cc2C1=O)[N+](=O)[O-])c3ccccc3Cl"}, {"compound_id": 3202090, "pref_name": "1,8-CINEOL", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3", "smiles": "CC12CCC(CC1)C(C)(C)O2"}, {"compound_id": 3443090, "pref_name": "2,4-BIS[(4-METHYLENE-5-OXO-2-(4-FLUOROPHENYL)TETRAHYDROFURAN-2-YL)METHYL]-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "KRYNMJHPWZEDRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21F2N3O6/c1-16-11-26(37-23(16)34,18-3-7-20(28)8-4-18)14-31-22(33)13-30-32(25(31)36)15-27(12-17(2)24(35)38-27)19-5-9-21(29)10-6-19/h3-10,13H,1-2,11-12,14-15H2", "smiles": "Fc1ccc(cc1)C2(CN3N=CC(=O)N(CC4(CC(=C)C(=O)O4)c5ccc(F)cc5)C3=O)CC(=C)C(=O)O2"}, {"compound_id": 3253916, "pref_name": "5-CHLORO-2-METHYLBENZENEDIAZONIUM", "inchikey": "RRSHLAWSHRGHTL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6ClN2/c1-5-2-3-6(8)4-7(5)10-9/h2-4H,1H3/q+1", "smiles": "N#[N+]C1=CC(Cl)=CC=C1C"}, {"compound_id": 3251610, "pref_name": "1,6-DIPHENYLHEXANE-1,6-DIONE", "inchikey": "VRBLNWVVFVBNRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O2/c19-17(15-9-3-1-4-10-15)13-7-8-14-18(20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2", "smiles": "O=C(CCCCC(=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3443603, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(2-NITROPHENYL)AMIDE", "inchikey": "UVFGOIBGKCRGCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O6/c26-9-8-24-11-14(21(29)23-15-5-1-2-6-16(15)25(30)31)20(28)13-10-17(27)18-12(19(13)24)4-3-7-22-18/h1-7,10-11,26-27H,8-9H2,(H,23,29)", "smiles": "OCCN1C=C(C(=O)Nc2ccccc2[N+](=O)[O-])C(=O)c3cc(O)c4ncccc4c13"}, {"compound_id": 3235457, "pref_name": "GLYCIDYL NEODECANOATE", "inchikey": "DHEHEJGXTUCSQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O3/c1-5-13(4,7-6-10(2)3)12(14)16-9-11-8-15-11/h10-11H,5-9H2,1-4H3", "smiles": "CCC(C)(CCC(C)C)C(=O)OCC1CO1"}, {"compound_id": 3228999, "pref_name": "1,4-DICHLORO-2-(1,1,2,3,3,3-HEXAFLUOROPROPOXY)-5-NITROBENZENE", "inchikey": "WDTRKHSHZIJORU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3Cl2F6NO3/c10-3-2-6(4(11)1-5(3)18(19)20)21-9(16,17)7(12)8(13,14)15/h1-2,7H", "smiles": "[O-][N+](=O)c1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl"}, {"compound_id": 3453648, "pref_name": "S-SEC-BUTYL O-ETHYL 5-TERT-BUTYL-2-OXOOXAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "CMCNDQCCVQUHOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26NO4PS/c1-7-10(3)20-19(16,17-8-2)14-9-11(13(4,5)6)18-12(14)15/h10-11H,7-9H2,1-6H3", "smiles": "CCOP(=O)(SC(C)CC)N1CC(OC1=O)C(C)(C)C"}, {"compound_id": 3458744, "pref_name": "4-CHLORO-2-{[(5-METHOXY-1H-BENZIMIDAZOL-2-YL)SULFINYL]METHYL}-5,6,7,8-TETRAHYDRO-BENZO[B]THIENO[2,3-D]PYRIMIDINE", "inchikey": "IUMRYABLGVAPSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN4O2S2/c1-26-10-6-7-12-13(8-10)22-19(21-12)28(25)9-15-23-17(20)16-11-4-2-3-5-14(11)27-18(16)24-15/h6-8H,2-5,9H2,1H3,(H,21,22)", "smiles": "COc1ccc2[nH]c(nc2c1)[S+]([O-])Cc3nc(Cl)c4c5CCCCc5sc4n3"}, {"compound_id": 3242075, "pref_name": "PICUMETEROL", "inchikey": "NUBLQEKABJXICM-FQEVSTJZSA-N", "inchi": "InChI=1S/C21H29Cl2N3O2/c22-18-13-16(14-19(23)21(18)24)20(27)15-25-9-4-1-2-6-11-28-12-8-17-7-3-5-10-26-17/h3,5,7,10,13-14,20,25,27H,1-2,4,6,8-9,11-12,15,24H2/t20-/m0/s1", "smiles": "Nc1c(Cl)cc(cc1Cl)[C@@H](O)CNCCCCCCOCCc2ccccn2"}, {"compound_id": 2127627, "pref_name": "OPICAPONE", "inchikey": "ASOADIZOVZTJSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3", "smiles": "Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1"}, {"compound_id": 3253808, "pref_name": "C9, 8 EO CARBOXYMETHYLATED ACID", "inchikey": "SOKYJZCWJIWKCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O10/c1-2-3-4-5-6-7-8-9-28-10-11-29-12-13-30-14-15-31-16-17-32-18-19-33-20-21-34-22-23-35-24-25(26)27/h2-24H2,1H3,(H,26,27)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCC"}, {"compound_id": 3240322, "pref_name": "1-AMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-CARBALDEHYDE 2-[(1-AMINO-9,10-DIHYDRO-9,10-DIOXO-2-ANTHRYL)METHYLENE]HYDRAZONE", "inchikey": "UDZNMGNLRSZOOB-UHFFFAOYSA-N", "inchi": "InChI=1/C30H18N4O4/c31-25-15(9-11-21-23(25)29(37)19-7-3-1-5-17(19)27(21)35)13-33-34-14-16-10-12-22-24(26(16)32)30(38)20-8-4-2-6-18(20)28(22)36/h1-14H,31-32H2", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(N)C(C=NN=CC4=CC=C5C(=O)C=6C=CC=CC6C(=O)C5=C4N)=CC=C13"}, {"compound_id": 3456051, "pref_name": "O-5-ISOPROPYL-2-METHYLPHENYL O,O-DIMETHYL PHOSPHOROTHIOATE", "inchikey": "GVNHAMVMELYILJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19O3PS/c1-9(2)11-7-6-10(3)12(8-11)15-16(17,13-4)14-5/h6-9H,1-5H3", "smiles": "COP(=S)(OC)Oc1cc(ccc1C)C(C)C"}, {"compound_id": 3235867, "pref_name": "9-DEOXY-DELTA-9-PROSTAGLANDIN D2", "inchikey": "UQOQENZZLBSFKO-POPPZSFYSA-N", "inchi": "InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC=C/CCCC(O)=O)C=CC1=O"}, {"compound_id": 3222747, "pref_name": "N-HYDROXY-PHENACETIN", "inchikey": "GPMYDZBSYQUDJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-3-14-10-6-4-9(5-7-10)11(13)8(2)12/h4-7,13H,3H2,1-2H3", "smiles": "CCOc1ccc(cc1)N(C(=O)C)O"}, {"compound_id": 3239098, "pref_name": "METHYL TRIFLUOROMETHANESULFONATE", "inchikey": "OIRDBPQYVWXNSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3F3O3S/c1-8-9(6,7)2(3,4)5/h1H3", "smiles": "COS(=O)(=O)C(F)(F)F"}, {"compound_id": 3245584, "pref_name": "4'-CHLORO-2-(2,4-DI-TERT-PENTYLPHENOXY)-3'-NITROBUTYRANILIDE", "inchikey": "NDHDBYBYUGLUJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H35ClN2O4/c1-8-22(24(30)28-18-12-13-20(27)21(16-18)29(31)32)33-23-14-11-17(25(4,5)9-2)15-19(23)26(6,7)10-3/h11-16,22H,8-10H2,1-7H3,(H,28,30)", "smiles": "CCC(Oc1ccc(cc1C(C)(C)CC)C(C)(C)CC)C(=O)Nc2ccc(Cl)c(c2)[N+]([O-])=O"}, {"compound_id": 3431976, "pref_name": "SID26661166 ", "inchikey": "DIOYUTZSFUHZTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O3S/c1-3-8-19-16(22)14-12(11-25-13-7-5-6-10-18-13)21-24-15(14)17(23)20-9-4-2/h3-7,10H,1-2,8-9,11H2,(H,19,22)(H,20,23)", "smiles": "C=CCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCC=C"}, {"compound_id": 3444463, "pref_name": "(13AS)-2,2,2-TRIFLUOROETHYL 9-OXO-11,12,13,13A-TETRAHYDRO-9H-BENZO[E]IMIDAZO[5,1-C]PYRROLO[1,2-A][1,4]DIAZEPINE-1-CARBOXYLATE", "inchikey": "CRYMDEDOGKKRIT-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H14F3N3O3/c18-17(19,20)8-26-16(25)13-14-12-6-3-7-22(12)15(24)10-4-1-2-5-11(10)23(14)9-21-13/h1-2,4-5,9,12H,3,6-8H2/t12-/m0/s1", "smiles": "FC(F)(F)COC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4ccccc24"}, {"compound_id": 3455904, "pref_name": "RAC-ETHYL 4-(2-BENZYL-4-METHYLPENTYLOXY)BENZOATE", "inchikey": "IULNUIRKBPGZSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O3/c1-4-24-22(23)20-10-12-21(13-11-20)25-16-19(14-17(2)3)15-18-8-6-5-7-9-18/h5-13,17,19H,4,14-16H2,1-3H3", "smiles": "CCOC(=O)c1ccc(OCC(CC(C)C)Cc2ccccc2)cc1"}, {"compound_id": 3237165, "pref_name": "BESTRABUCIL", "inchikey": "IFJUINDAXYAPTO-YEMMQMLISA-N", "inchi": "InChI=1S/C41H47Cl2NO6/c1-41-21-20-34-33-17-15-32(49-40(47)29-7-3-2-4-8-29)26-30(33)12-16-35(34)36(41)18-19-37(41)50-39(46)27-48-38(45)9-5-6-28-10-13-31(14-11-28)44(24-22-42)25-23-43/h2-4,7-8,10-11,13-15,17,26,34-37H,5-6,9,12,16,18-25,27H2,1H3/t34?,35?,36?,37-,41?/m0/s1", "smiles": "CC12CCC3C(CCc4cc(OC(=O)c5ccccc5)ccc34)C1CC[C@@H]2OC(=O)COC(=O)CCCc6ccc(cc6)N(CCCl)CCCl"}, {"compound_id": 3435334, "pref_name": "(2,6-DICHLOROBENZYLIDENE)(4-FLUOROPHENYL)AMINE", "inchikey": "PVVWGNIOVJHTDJ-CAOOACKPSA-N", "inchi": "InChI=1S/C13H8Cl2FN/c14-12-2-1-3-13(15)11(12)8-17-10-6-4-9(16)5-7-10/h1-8H/b17-8+", "smiles": "Fc1ccc(cc1)\\N=C\\c2c(Cl)cccc2Cl"}, {"compound_id": 3459634, "pref_name": "4-{2-[5-(2-PHENYLTHIAZOLE-4-YL)-1,3,4-OXADIAZOLE-2-YLTHIO]ETHYL}-DIMETHYLAMINE", "inchikey": "ICTUPJAZAVKBCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N4OS2/c1-19(2)8-9-21-15-18-17-13(20-15)12-10-22-14(16-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CN(C)CCSc1oc(nn1)c2csc(n2)c3ccccc3"}, {"compound_id": 3436644, "pref_name": "(2E)-3-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-1-(P-AMINOPHENYL)-PROP-2-EN-1-ONE", "inchikey": "RFLLJDLJIHRBRN-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H13Cl2NO2/c20-16-8-3-13(11-17(16)21)19-10-7-15(24-19)6-9-18(23)12-1-4-14(22)5-2-12/h1-11H,22H2/b9-6+", "smiles": "Nc1ccc(cc1)C(=O)\\C=C\\c2oc(cc2)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3207852, "pref_name": "CHLORO(3-ISOCYANATOPROPYL)DIMETHYLSILANE", "inchikey": "LQJWIXKJNVDYHH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12ClNOSi/c1-10(2,7)5-3-4-8-6-9/h3-5H2,1-2H3", "smiles": "O=C=NCCC[Si](Cl)(C)C"}, {"compound_id": 3221852, "pref_name": "N,N-DIMETHYLANILINE", "inchikey": "JLTDJTHDQAWBAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3", "smiles": "CN(C)C1=CC=CC=C1"}, {"compound_id": 3204163, "pref_name": "C.I. PIGMENT RED 189", "inchikey": "ILYBWLBYEIZMCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H16Cl2N2O4/c37-17-1-5-19(6-2-17)39-33(41)25-13-9-21-23-11-15-27-32-28(36(44)40(35(27)43)20-7-3-18(38)4-8-20)16-12-24(30(23)32)22-10-14-26(34(39)42)31(25)29(21)22/h1-16H", "smiles": "Clc1ccc(cc1)n1c(=O)c2ccc3c4c5c(ccc6c(=O)n(c7ccc(Cl)cc7)c(=O)c(cc4)c56)c4c3c2c(cc4)c1=O"}, {"compound_id": 2319724, "pref_name": "MEXENONE", "inchikey": "MJVGBKJNTFCUJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3", "smiles": "COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1"}, {"compound_id": 3249601, "pref_name": "2-THIOCYTIDINE", "inchikey": "RHFUOMFWUGWKKO-XVFCMESISA-N", "inchi": "InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8-/m1/s1", "smiles": "Nc1nc(=S)n(cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"}, {"compound_id": 3443500, "pref_name": "2-[3-(5-BROMO-2,3-DIMETHOXY-PHENYL)-[1,2,4]OXADIAZOL-5-YL]-1-METHYL-PIPERIDINE", "inchikey": "VTBQDKSEYYCOID-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20BrN3O3/c1-20-7-5-4-6-12(20)16-18-15(19-23-16)11-8-10(17)9-13(21-2)14(11)22-3/h8-9,12H,4-7H2,1-3H3", "smiles": "COc1cc(Br)cc(c1OC)c2noc(n2)C3CCCCN3C"}, {"compound_id": 3440701, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(4-ETHOXYPHENYL)THIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "ARHILNAZTCMQCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClFN3OS/c1-3-27-14-9-7-13(8-10-14)17-11-12-18(28-17)21-24-20(25-26(21)2)19-15(22)5-4-6-16(19)23/h4-12H,3H2,1-2H3", "smiles": "CCOc1ccc(cc1)c2ccc(s2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3227254, "pref_name": "BREVETOXIN B5", "inchikey": "JPBOABGEVHVPNM-KGIMXCGWSA-N", "inchi": "InChI=1S/C39H60O8/c1-8-9-10-11-15-33-37(5,42)19-16-30-31(43-33)17-20-38(6)35(44-30)23-32-36(47-38)28(41)24-39(7)34(45-32)22-27(4)29(46-39)14-12-13-25(2)26(3)18-21-40/h8-10,13,18,21,27-36,41-42H,1,11-12,14-17,19-20,22-24H2,2-7H3/b10-9-,25-13+,26-18+/t27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@](C[C@@H]([C@H]3[C@H](O2)C[C@H]4[C@](O3)(CC[C@H]5[C@H](O4)CC[C@@]([C@H](O5)CC/C=CC=C)(C)O)C)O)(O[C@H]1CC/C=C(C)/C(=C/C=O)/C)C"}, {"compound_id": 3451609, "pref_name": "5-ETHOXYCARBONYL-4-METHYL-2-[(4-CHLOROBENZYLIDEN)-N-ACETYLHYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "RSGRIPQFODUAGF-GIJQJNRQSA-N", "inchi": "InChI=1S/C16H16ClN3O3Se/c1-4-23-15(22)14-10(2)19-16(24-14)20(11(3)21)18-9-12-5-7-13(17)8-6-12/h5-9H,4H2,1-3H3/b18-9+", "smiles": "CCOC(=O)C1=C(C)N=C([Se]1)N(\\N=C\\c2ccc(Cl)cc2)C(=O)C"}, {"compound_id": 3258587, "pref_name": "PROPYL 2-METHYL-3-FURYL DISULFIDE", "inchikey": "YFPPCUTVJGGSQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12OS2/c1-3-6-10-11-8-4-5-9-7(8)2/h4-5H,3,6H2,1-2H3", "smiles": "CCCSSc1c(C)occ1"}, {"compound_id": 3438877, "pref_name": "1-(4-CHLORO-8-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOXALIN-1-YL)-3-ETHYL THIOUREA", "inchikey": "CGYOFLCWOZFMGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN6S/c1-3-15-13(21)17-12-19-18-11-10(14)16-8-5-4-7(2)6-9(8)20(11)12/h4-6H,3H2,1-2H3,(H2,15,17,19,21)", "smiles": "CCNC(=S)Nc1nnc2c(Cl)nc3ccc(C)cc3n12"}, {"compound_id": 3254697, "pref_name": "(4S)-1-[(2S)-3-(BENZOYLTHIO)-2-METHYL-1-OXOPROPYL]-4-(PHENYLTHIO)-L-PROLINE", "inchikey": "IAIDUHCBNLFXEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)", "smiles": "CC(CSC(=O)c1ccccc1)C(=O)N1CC(CC1C(O)=O)Sc1ccccc1"}, {"compound_id": 3235227, "pref_name": "METHYL 2-[(2-METHYL-1-OXOBUTYL)AMINO]BENZOATE", "inchikey": "ZBXDUIMIFPKWMB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17NO3/c1-4-9(2)12(15)14-11-8-6-5-7-10(11)13(16)17-3/h5-9H,4H2,1-3H3,(H,14,15)", "smiles": "O=C(OC)C=1C=CC=CC1NC(=O)C(C)CC"}, {"compound_id": 3240737, "pref_name": "N-(4-BUTYL-3-HYDROXYPHENYL)ACETAMIDE", "inchikey": "IPWMGFCGVAEIHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-3-4-5-10-6-7-11(8-12(10)15)13-9(2)14/h6-8,15H,3-5H2,1-2H3,(H,13,14)", "smiles": "CCCCc1c(O)cc(NC(=O)C)cc1"}, {"compound_id": 3436774, "pref_name": "2,5-BIS(4-ACETOXY-3-METHOXYBENZYLIDENE)CYCLOPENTANONE", "inchikey": "QTHALVPQKODNCP-AYKLPDECSA-N", "inchi": "InChI=1S/C25H24O7/c1-15(26)31-21-9-5-17(13-23(21)29-3)11-19-7-8-20(25(19)28)12-18-6-10-22(32-16(2)27)24(14-18)30-4/h5-6,9-14H,7-8H2,1-4H3/b19-11+,20-12+", "smiles": "COc1cc(\\C=C\\2/CC\\C(=C/c3ccc(OC(=O)C)c(OC)c3)\\C2=O)ccc1OC(=O)C"}, {"compound_id": 3432232, "pref_name": "FLUOMETURON", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)", "smiles": "CN(C)C(=O)Nc1cccc(c1)C(F)(F)F"}, {"compound_id": 3238997, "pref_name": "METHYL CHLOROCARBONATE", "inchikey": "XMJHPCRAQCTCFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3", "smiles": "COC(Cl)=O"}, {"compound_id": 3223690, "pref_name": "1-CHLORO-3-METHOXYPROPAN-2-OL", "inchikey": "FOLYKNXDLNPWGC-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9ClO2/c1-7-3-4(6)2-5/h4,6H,2-3H2,1H3", "smiles": "ClCC(O)COC"}, {"compound_id": 3229393, "pref_name": "DROMETRIZOLE TRISILOXANE", "inchikey": "HUVYTMDMDZRHBN-IBGZPJMESA-N", "inchi": "InChI=1S/C24H39N3O3Si3/c1-18-14-20(15-19(2)17-33(9,29-31(3,4)5)30-32(6,7)8)24(28)23(16-18)27-25-21-12-10-11-13-22(21)26-27/h10-14,16,19,28H,15,17H2,1-9H3/t19-/m0/s1", "smiles": "Cc1cc(C[C@H](C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)c(O)c(-n2nc3ccccc3n2)c1"}, {"compound_id": 3200563, "pref_name": "2-IODO-5-NITROTOLUENE", "inchikey": "ARJHCXYRCLMLQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6INO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3", "smiles": "Cc1c(I)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3220520, "pref_name": "6-[4-[[4-[(4-ETHOXY-3-SULPHOPHENYL)METHYLAMINO]PHENYL]METHYLENE]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "BNGYUMXRXTYVRF-UHFFFAOYSA-N", "inchi": "InChI=1/C30H27N3O8S2/c1-3-41-28-13-6-21(15-29(28)43(38,39)40)18-31-24-9-4-20(5-10-24)14-27-19(2)32-33(30(27)34)25-11-7-23-17-26(42(35,36)37)12-8-22(23)16-25/h4-17,31H,3,18H2,1-2H3,(H,35,36,37)(H,38,39,40)", "smiles": "O=C1C(=CC2=CC=C(C=C2)NCC3=CC=C(OCC)C(=C3)S(=O)(=O)O)C(=NN1C4=CC=C5C=C(C=CC5=C4)S(=O)(=O)O)C"}, {"compound_id": 3216476, "pref_name": "2,6-DI-TERT-BUTYL-4-METHYLPYRIDINE", "inchikey": "HVHZEKKZMFRULH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N/c1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7/h8-9H,1-7H3", "smiles": "Cc1cc(nc(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 2126340, "pref_name": "CREATININE", "inchikey": "DDRJAANPRJIHGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)", "smiles": "CN1CC(=O)NC1=N"}, {"compound_id": 3437276, "pref_name": "3-(5-CHLORO-2-OXOINDOLIN-3-YLIDENEAMINO)-2-(4-HYDROXYPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "FJUYXHBXRLRALW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClN3O3S/c18-10-3-6-13-12(7-10)15(16(24)19-13)20-21-14(23)8-25-17(21)9-1-4-11(22)5-2-9/h1-7,17,22H,8H2,(H,19,20,24)", "smiles": "Oc1ccc(cc1)C2SCC(=O)N2\\N=C\\3/C(=O)Nc4ccc(Cl)cc34"}, {"compound_id": 3430923, "pref_name": "1-(6-CHLORO-3-PYRIDYLMETHYL)-7-METHYL-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDIN-5-OL ", "inchikey": "SJFPJGQQUXJYPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN4O3/c1-9-6-12(20)18-5-4-17(14(18)13(9)19(21)22)8-10-2-3-11(15)16-7-10/h2-3,7,9,12,20H,4-6,8H2,1H3", "smiles": "CC1CC(O)N2CCN(Cc3ccc(Cl)nc3)C2=C1[N+](=O)[O-]"}, {"compound_id": 3250486, "pref_name": "2-PROPENOIC ACID, 3-PHENYL-, PROPYL ESTER", "inchikey": "OLLPXZHNCXACMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+", "smiles": "CCCOC(=O)/C=C/c1ccccc1"}, {"compound_id": 3231303, "pref_name": "2-CYCLOPENTEN-1-ONE, 2-METHOXY-3-METHYL-", "inchikey": "GTEGQQAMGYNDKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-5-3-4-6(8)7(5)9-2/h3-4H2,1-2H3", "smiles": "COC1=C(C)CCC1=O"}, {"compound_id": 3242565, "pref_name": "1-HYDROXY-4-[1-[4-HYDROXY-3-(METHOXYCARBONYL)-1-NAPHTHYL]-3-OXO-1H,3H-NAPHTHO[1,8-CD]PYRAN-1-YL]-6-(OCTADECYLOXY)-2-NAPHTHOIC ACID", "inchikey": "GQAKXAZXUYZQAI-UHFFFAOYSA-N", "inchi": "InChI=1/C53H58O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-61-36-29-30-39-41(32-36)46(33-42(48(39)54)50(56)57)53(44-28-22-24-35-23-21-27-40(47(35)44)52(59)62-53)45-34-43(51(58)60-2)49(55)38-26-19-18-25-37(38)45/h18-19,21-30,32-34,54-55H,3-17,20,31H2,1-2H3,(H,56,57)", "smiles": "O=C(O)C=1C=C(C2=CC(OCCCCCCCCCCCCCCCCCC)=CC=C2C1O)C3(OC(=O)C=4C=CC=C5C=CC=C3C54)C6=CC(C(=O)OC)=C(O)C=7C=CC=CC76"}, {"compound_id": 3215103, "pref_name": "9-OCTADECENAMIDE, N,N-BIS(2-HYDROXYETHYL)-, (9Z)-, PHOSPHATE (ESTER)", "inchikey": "FJTUMYJUEPRCCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)23(18-20-24)19-21-29-30(26,27)28/h9-10,24H,2-8,11-21H2,1H3,(H2,26,27,28)/b10-9-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)N(CCO)CCOP(=O)(O)O"}, {"compound_id": 3254604, "pref_name": "DECYL NONYL PHTHALATE", "inchikey": "NSZKIDSVINDASL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H44O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-16-20-24(25)26(28)30-22-18-14-12-10-8-6-4-2/h16-17,20-21H,3-15,18-19,22-23H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC"}, {"compound_id": 2130622, "pref_name": "HYDROCODONE", "inchikey": "LLPOLZWFYMWNKH-CMKMFDCUSA-N", "inchi": "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1", "smiles": "COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314"}, {"compound_id": 3447225, "pref_name": "(+/-)-2-NITRO-1-PROPYLAMINO-1-{((TETRAHYDRO-3-FURYL)-METHYL)AMINO}ETHYLENE", "inchikey": "CDZALENVMLKIBR-JXMROGBWSA-N", "inchi": "InChI=1S/C10H19N3O3/c1-2-4-11-10(7-13(14)15)12-6-9-3-5-16-8-9/h7,9,11-12H,2-6,8H2,1H3/b10-7+", "smiles": "CCCN\\C(=C/[N+](=O)[O-])\\NCC1CCOC1"}, {"compound_id": 3239751, "pref_name": "2-[P-(DIMETHYLAMINO)STYRYL]QUINOLINE", "inchikey": "YMIKUHVSRFHPOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2/c1-21(2)18-13-8-15(9-14-18)7-11-17-12-10-16-5-3-4-6-19(16)20-17/h3-14H,1-2H3/b11-7+", "smiles": "CN(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1"}, {"compound_id": 3196126, "pref_name": "1-PHENYLETHYL 2,2-DICHLOROACETOACETATE", "inchikey": "NRLNBCXCKVMYHU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14Cl2O4/c1-9(10-5-3-2-4-6-10)20-14(19)13(11(17)7-15)12(18)8-16/h2-6,9,13H,7-8H2,1H3", "smiles": "O=C(OC(C=1C=CC=CC1)C)C(C(=O)CCl)C(=O)CCl"}, {"compound_id": 3224264, "pref_name": "BUTYL 2-[4-[(5-IODO-2-PYRIDYL)OXY]PHENOXY]PROPIONATE", "inchikey": "WSBOTHAZBPBGGW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20INO4/c1-3-4-11-22-18(21)13(2)23-15-6-8-16(9-7-15)24-17-10-5-14(19)12-20-17/h5-10,12-13H,3-4,11H2,1-2H3", "smiles": "O=C(OCCCC)C(OC1=CC=C(OC2=NC=C(I)C=C2)C=C1)C"}, {"compound_id": 3247686, "pref_name": "5-METHYLQUINOLINE", "inchikey": "LMYVCXSKCQSIEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N/c1-8-4-2-6-10-9(8)5-3-7-11-10/h2-7H,1H3", "smiles": "Cc1c2cccnc2ccc1"}, {"compound_id": 3251922, "pref_name": "2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-N-[4-[[[(4-CYANOPHENYL)AMINO]CARBONYL]AMINO]-5-HYDROXY-2-(2-PHENOXYETHOXY)PHENYL]HEXANAMIDE", "inchikey": "LBNAYSTUYDHVSD-UHFFFAOYSA-N", "inchi": "InChI=1/C44H54N4O6/c1-8-11-17-39(54-38-23-20-31(43(4,5)9-2)26-34(38)44(6,7)10-3)41(50)47-36-27-37(49)35(48-42(51)46-32-21-18-30(29-45)19-22-32)28-40(36)53-25-24-52-33-15-13-12-14-16-33/h12-16,18-23,26-28,39,49H,8-11,17,24-25H2,1-7H3,(H,47,50)(H2,46,48,51)", "smiles": "N#CC1=CC=C(C=C1)NC(=O)NC=2C=C(OCCOC=3C=CC=CC3)C(=CC2O)NC(=O)C(OC4=CC=C(C=C4C(C)(C)CC)C(C)(C)CC)CCCC"}, {"compound_id": 3259650, "pref_name": "3,5,6,7,8,8A-HEXAHYDRO-4,7-DIMETHYL-2H-1-BENZOPYRAN", "inchikey": "GXAYAOBBVDEENR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-8-3-4-10-9(2)5-6-12-11(10)7-8/h8,11H,3-7H2,1-2H3", "smiles": "O1CCC(=C2CCC(C)CC12)C"}, {"compound_id": 3218864, "pref_name": "PERFLUOROETHANE", "inchikey": "WMIYKQLTONQJES-UHFFFAOYSA-N", "inchi": "InChI=1S/C2F6/c3-1(4,5)2(6,7)8", "smiles": "FC(F)(F)C(F)(F)F"}, {"compound_id": 3452086, "pref_name": "(E)-7-IODO-2-(2-PHENYLPROP-1-ENYL)-4H-CHROMEN-4-ONE", "inchikey": "ZLLRRVDCJSJWJU-FMIVXFBMSA-N", "inchi": "InChI=1S/C18H13IO2/c1-12(13-5-3-2-4-6-13)9-15-11-17(20)16-8-7-14(19)10-18(16)21-15/h2-11H,1H3/b12-9+", "smiles": "C\\C(=C/C1=CC(=O)c2ccc(I)cc2O1)\\c3ccccc3"}, {"compound_id": 3428357, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-2,5-DIOXO-3-PYRIDIN-2-YLMETHYL-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "HHMHGGNERDRKED-ITYLOYPMSA-N", "inchi": "InChI=1S/C30H35N5O4/c1-4-6-11-27-32-19-25(34(27)20-22-12-14-23(15-13-22)29(37)39-3)18-26-28(36)33(17-7-5-2)30(38)35(26)21-24-10-8-9-16-31-24/h8-10,12-16,18-19H,4-7,11,17,20-21H2,1-3H3/b26-18-", "smiles": "CCCCN1C(=O)N(Cc2ccccn2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3234346, "pref_name": "1-OCTANESULPHONYL CHLORIDE", "inchikey": "WIVNTNLDTMNDNO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17ClO2S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3", "smiles": "O=S(=O)(Cl)CCCCCCCC"}, {"compound_id": 3244417, "pref_name": "SAPONARIOSIDE B", "inchikey": "DLMZYWJEFCXXFP-JFNHGSKRSA-N", "smiles": "C[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)O)O[C@H]4[C@@H](O[C@@H]([C@@H]([C@@H]4O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)OC(=O)C)C)C)OC(=O)[C@@]67[C@@H](C[C@]8([C@]9([C@@H]([C@@]1([C@H]([C@@]([C@H](CC1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C(=O)O)(C=O)C)CC9)C)CC=C8[C@@H]6C[C@@](CC7)(C)C)C)C)O"}, {"compound_id": 3122991, "pref_name": "NIRMATRELVIR", "inchikey": "LIENCHBZNNMNKG-OJFNHCPVSA-N", "inchi": "InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1", "smiles": "CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C"}, {"compound_id": 3201394, "pref_name": "2,2',3,3',4,6,6'-HEPTACHLOROBIPHENYL", "inchikey": "HGMYRFJAJNYBRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-6(15)3-7(16)11(18)12(9)19/h1-3H", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1C1=C(Cl)C=CC(Cl)=C1Cl"}, {"compound_id": 3454938, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((2,3,5-TRIMETHYLPHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "HPWZWCAIOCFHMN-ZBJSNUHESA-N", "inchi": "InChI=1S/C20H24N2O3/c1-13-10-14(2)15(3)18(11-13)25-12-16-8-6-7-9-17(16)19(22-24-5)20(23)21-4/h6-11H,12H2,1-5H3,(H,21,23)/b22-19+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(C)cc(C)c2C"}, {"compound_id": 3230484, "pref_name": "O-HYDROXYPHENYL BENZOATE", "inchikey": "RJHSCCZVRVXSEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-11-8-4-5-9-12(11)16-13(15)10-6-2-1-3-7-10/h1-9,14H", "smiles": "Oc1ccccc1OC(=O)c1ccccc1"}, {"compound_id": 3208388, "pref_name": "1-ETHOXYPROPENE", "inchikey": "XDHOEHJVXXTEDV-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O/c1-3-5-6-4-2/h3,5H,4H2,1-2H3", "smiles": "O(C=CC)CC"}, {"compound_id": 3199575, "pref_name": "1,3-DI(TRICYCLO[3.3.1.1~3,7~]DECAN-1-YL)IMIDAZOLIDIN-1-IUM TETRAFLUOROBORATE", "inchikey": "WDOQVPOAJJGIFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32ClNO8/c1-23(2,22,19-17(27)15(25)16(26)18(31-19)20(28)29)11-13-6-3-4-9-21(13,30)12-7-5-8-14(24)10-12/h5,7-8,10,13,15-19,24-27,30H,3-4,6,9,11H2,1-2H3,(H,28,29)", "smiles": "C1(O)(c2cc(O)ccc2)C(CCCC1)CN(C3C(C(C(C(O3)C(O)=O)O)O)O)(C)(Cl)C"}, {"compound_id": 3244838, "pref_name": "BHAMC", "inchikey": "WLMCNDYSKYNNLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO3/c1-2-3-6-15-9-10-7-14(17)18-13-8-11(16)4-5-12(10)13/h4-5,7-8,15-16H,2-3,6,9H2,1H3", "smiles": "CCCCNCc1cc(=O)oc2cc(ccc12)O"}, {"compound_id": 3245662, "pref_name": "CYCLOHEXYL BENZOATE", "inchikey": "DQZKGSRJOUYVPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2", "smiles": "O=C(OC1CCCCC1)c1ccccc1"}, {"compound_id": 3241849, "pref_name": "BENZOIC ACID, 2-(ETHYLIDENEAMINO)-, HEXYL ESTER", "inchikey": "SLZBWFCFGYFQBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO2/c1-3-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16-4-2/h4,7-8,10-11H,3,5-6,9,12H2,1-2H3", "smiles": "CCCCCCOC(=O)c1ccccc1N=CC"}, {"compound_id": 3195977, "pref_name": "3:1 FLUOROTELOMER ALCOHOL", "inchikey": "WXJFKAZDSQLPBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2", "smiles": "OCC(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3231339, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 25 EO", "inchikey": "IUSJQMCGPLOBIE-OUKQBFOZSA-N", "inchi": "InChI=1S/C68H137NO25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-70-21-23-72-25-27-74-29-31-76-33-35-78-37-39-80-41-43-82-45-47-84-49-51-86-53-55-88-57-59-90-61-63-92-65-67-94-68-66-93-64-62-91-60-58-89-56-54-87-52-50-85-48-46-83-44-42-81-40-38-79-36-34-77-32-30-75-28-26-73-24-22-71-20-18-69/h12-13H,2-11,14-69H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3447962, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(2-(P-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "CJXHCNQAFTVZDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O2/c1-4-17-19(22)20(25(3)24-17)21(26)23-13-15-7-5-6-8-18(15)27-16-11-9-14(2)10-12-16/h5-12H,4,13H2,1-3H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccccc2Oc3ccc(C)cc3)c1Cl"}, {"compound_id": 3235542, "pref_name": "4,6-BIS(ISOPROPYL)-1,1,3,3-TETRAMETHYLINDAN-5-OL", "inchikey": "WGQDDNQFNLMBOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O/c1-11(2)13-9-14-16(15(12(3)4)17(13)20)19(7,8)10-18(14,5)6/h9,11-12,20H,10H2,1-8H3", "smiles": "CC(C)c1c(O)c(C(C)C)c2c(c1)C(C)(C)CC2(C)C"}, {"compound_id": 3449330, "pref_name": "NONYL 4-HYDROXYBENZOATE", "inchikey": "MBNSKHJDYXPONL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-13-19-16(18)14-9-11-15(17)12-10-14/h9-12,17H,2-8,13H2,1H3", "smiles": "CCCCCCCCCOC(=O)c1ccc(O)cc1"}, {"compound_id": 3431477, "pref_name": "3-(2,4-DICHLOROPHENYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENYL]PROP-2-EN-1-ONE ", "inchikey": "CJUWCQRHWFPLGN-FPYGCLRLSA-N", "inchi": "InChI=1S/C18H12Cl2N2O/c19-14-4-7-16(17(20)11-14)18(23)8-3-13-1-5-15(6-2-13)22-10-9-21-12-22/h1-12H/b8-3+", "smiles": "Clc1ccc(C(=O)\\C=C\\c2ccc(cc2)n3ccnc3)c(Cl)c1"}, {"compound_id": 3204809, "pref_name": "2,4-DICHLORO-1-(CHLOROMETHYL)BENZENE", "inchikey": "IRSVDHPYXFLLDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2", "smiles": "ClCc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3431403, "pref_name": "4-AMINO-5-BENZOYL-2-(4METHOXYPHENYL AMINO)THIAZOLE ", "inchikey": "IVBPIRYPDAOPPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O2S/c1-22-13-9-7-12(8-10-13)19-17-20-16(18)15(23-17)14(21)11-5-3-2-4-6-11/h2-10H,18H2,1H3,(H,19,20)", "smiles": "COc1ccc(Nc2nc(N)c(s2)C(=O)c3ccccc3)cc1"}, {"compound_id": 3432091, "pref_name": "SID17507561 ", "inchikey": "PJDTZFALUHHEAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O3S/c1-7-5-9-12(14(17)18-7)11(10-3-2-4-20-10)8(6-15)13(16)19-9/h2-5,11H,16H2,1H3", "smiles": "CC1=CC2=C(C(C(=C(N)O2)C#N)c3cccs3)C(=O)O1"}, {"compound_id": 3226957, "pref_name": "4-[4,5-DIHYDRO-4-[(4-HYDROXYPHENYL)METHYLENE]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZOIC ACID", "inchikey": "JWHGXMAVIMEDSS-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14N2O4/c1-11-16(10-12-2-8-15(21)9-3-12)17(22)20(19-11)14-6-4-13(5-7-14)18(23)24/h2-10,21H,1H3,(H,23,24)", "smiles": "O=C(O)C1=CC=C(C=C1)N2N=C(C(=CC3=CC=C(O)C=C3)C2=O)C"}, {"compound_id": 3456876, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-5-(TRIFLUOROMETHYL)BENZOIC ACID", "inchikey": "ARAUVQFAKUOXLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N2O5/c1-22-10-6-11(23-2)19-13(18-10)24-9-4-3-7(14(15,16)17)5-8(9)12(20)21/h3-6H,1-2H3,(H,20,21)", "smiles": "COc1cc(OC)nc(Oc2ccc(cc2C(=O)O)C(F)(F)F)n1"}, {"compound_id": 3207110, "pref_name": "HYDRAZINE, (1,1-DIMETHYLETHYL)-", "inchikey": "MUQNAPSBHXFMHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2/c1-4(2,3)6-5/h6H,5H2,1-3H3", "smiles": "CC(C)(C)NN"}, {"compound_id": 3227410, "pref_name": "PRODIPIN", "inchikey": "CFOOTBBXHJHHMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N/c1-17(2)21-15-13-20(14-16-21,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3", "smiles": "CC(C)N1CCC(CC1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3203343, "pref_name": "4-(1-METHYLPROPYL)OXAZOLIDINE-2,5-DIONE", "inchikey": "WAACGCAWLJFFQX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NO3/c1-3-4(2)5-6(9)11-7(10)8-5/h4-5H,3H2,1-2H3,(H,8,10)", "smiles": "O=C1OC(=O)C(N1)C(C)CC"}, {"compound_id": 2123933, "pref_name": "ETHIONAMIDE", "inchikey": "AEOCXXJPGCBFJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)", "smiles": "CCc1cc(C(N)=S)ccn1"}, {"compound_id": 3237969, "pref_name": "9,10-ANTHRACENEDIONE, 1-BROMO-4-(METHYLAMINO)-", "inchikey": "IIPRUQZTMZETSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrNO2/c1-17-11-7-6-10(16)12-13(11)15(19)9-5-3-2-4-8(9)14(12)18/h2-7,17H,1H3", "smiles": "CNc1ccc(Br)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3231916, "pref_name": "C14 ALCOHOL, 2 EO, 2 PO", "inchikey": "SEHOXZYWHHSOHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-27-21-23(2)29-22-24(3)28-20-19-26-18-16-25/h23-25H,4-22H2,1-3H3", "smiles": "CCCCCCCCCCCCCCOCC(C)OCC(C)OCCOCCO"}, {"compound_id": 3205433, "pref_name": "[4-CYANO-3-(DIETHYLCARBAMOTHIOYLSULFANYL)-1,2-THIAZOL-5-YL] N,N-DIETHYLCARBAMODITHIOATE", "inchikey": "INIMBGNKJIGYPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4S5/c1-5-17(6-2)13(19)21-11-10(9-15)12(23-16-11)22-14(20)18(7-3)8-4/h5-8H2,1-4H3", "smiles": "CCN(CC)C(=S)SC1=C(C(=NS1)SC(=S)N(CC)CC)C#N"}, {"compound_id": 3238073, "pref_name": "2-(DIMETHYLPHOSPHINO)ETHYL METHACRYLATE", "inchikey": "BYGSYDXJMRSMSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15O2P/c1-7(2)8(9)10-5-6-11(3)4/h1,5-6H2,2-4H3", "smiles": "CP(C)CCOC(=O)C(=C)C"}, {"compound_id": 3253914, "pref_name": "3-[2-(DODECYLOXY)ETHOXY]PROPIONONITRILE", "inchikey": "DNKLKJXCTRNFBY-UHFFFAOYSA-N", "inchi": "InChI=1/C17H33NO2/c1-2-3-4-5-6-7-8-9-10-11-14-19-16-17-20-15-12-13-18/h2-12,14-17H2,1H3", "smiles": "N#CCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3448806, "pref_name": "2-[1-(4-FLUOROBENZYL)-1H-BENZIMIDAZOL-2-YL]-5-(4-FLUOROBENZYLTHIO)-1,3,4-OXADIAZOLE", "inchikey": "HAWXAKGZAPBDMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16F2N4OS/c24-17-9-5-15(6-10-17)13-29-20-4-2-1-3-19(20)26-21(29)22-27-28-23(30-22)31-14-16-7-11-18(25)12-8-16/h1-12H,13-14H2", "smiles": "Fc1ccc(CSc2oc(nn2)c3nc4ccccc4n3Cc5ccc(F)cc5)cc1"}, {"compound_id": 3457364, "pref_name": "3-(4-CHLOROPHENYL)-4-(3-(4-(METHYLTHIO)PHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-1-PHENYL-1H-PYRAZOLE", "inchikey": "VZWJVSKCZUKFMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H25ClN4S/c1-37-27-18-14-22(15-19-27)29-20-30(36(33-29)26-10-6-3-7-11-26)28-21-35(25-8-4-2-5-9-25)34-31(28)23-12-16-24(32)17-13-23/h2-19,21,30H,20H2,1H3", "smiles": "CSc1ccc(cc1)C2=NN(C(C2)c3cn(nc3c4ccc(Cl)cc4)c5ccccc5)c6ccccc6"}, {"compound_id": 3244181, "pref_name": "ETHYL 5-(4-CHLOROBENZOYL)-A,1,4-TRIMETHYL-1H-PYRROLE-2-ACETATE", "inchikey": "GYRBPBBVYDCYPC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20ClNO3/c1-5-23-18(22)12(3)15-10-11(2)16(20(15)4)17(21)13-6-8-14(19)9-7-13/h6-10,12H,5H2,1-4H3", "smiles": "O=C(C1=CC=C(Cl)C=C1)C2=C(C=C(N2C)C(C(=O)OCC)C)C"}, {"compound_id": 3219556, "pref_name": "DIBENZO(A,H)ANTHRACENE 3,4-EPOXIDE", "inchikey": "JXNLSXIURKVPSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16O/c1-2-4-16-13(3-1)5-6-14-12-20-15(11-19(14)16)7-8-18-17(20)9-10-21-22(18)23-21/h1,3,5-12,21-22H,2,4H2", "smiles": "C1=Cc2ccc3cc4c(ccc5c4C=CC4C5O4)cc3c2CC1"}, {"compound_id": 3236233, "pref_name": "N-(2-HYDRAZINYL-2-OXOETHYL)-2,1,3-BENZOTHIADIAZOLE-4-SULFONAMIDE (NON-PREFERRED NAME)", "inchikey": "DLLYSGSUPSUOPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N5O3S2/c9-11-7(14)4-10-18(15,16)6-3-1-2-5-8(6)13-17-12-5/h1-3,10H,4,9H2,(H,11,14)", "smiles": "C1=CC2=NSN=C2C(=C1)S(=O)(=O)NCC(=O)NN"}, {"compound_id": 2122865, "pref_name": "ACETYLCHOLINE CHLORIDE", "inchikey": "JUGOREOARAHOCO-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1", "smiles": "CC(=O)OCC[N+](C)(C)C.[Cl-]"}, {"compound_id": 3215005, "pref_name": "PENTENYLBENZENE", "inchikey": "KHMYONNPZWOTKW-VMPITWQZSA-N", "inchi": "InChI=1S/C11H14/c1-2-3-5-8-11-9-6-4-7-10-11/h4-10H,2-3H2,1H3/b8-5+", "smiles": "CCC/C=C/c1ccccc1"}, {"compound_id": 3449129, "pref_name": "PROPYL PHENYLTHIOMETHYLCARBAMATE", "inchikey": "IGFXCJKGIYIWMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2S/c1-2-8-14-11(13)12-9-15-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13)", "smiles": "CCCOC(=O)NCSc1ccccc1"}, {"compound_id": 3459153, "pref_name": "4-((1H-INDOL-3-YL)(5-METHYL-2-PHENYL-1HINDOL-3-YL)METHYL)-3-METHYL-1H-PYRAZOL-5(4H)-ONE", "inchikey": "QNQFRCGIURNLPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N4O/c1-16-12-13-23-20(14-16)26(27(30-23)18-8-4-3-5-9-18)25(24-17(2)31-32-28(24)33)21-15-29-22-11-7-6-10-19(21)22/h3-15,24-25,29-30H,1-2H3,(H,32,33)", "smiles": "CC1=NNC(=O)C1C(c2c[nH]c3ccccc23)c4c([nH]c5ccc(C)cc45)c6ccccc6"}, {"compound_id": 3224367, "pref_name": "FEZOLAMINE", "inchikey": "NELSQLPTEWCHQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3/c1-22(2)14-9-15-23-16-19(17-10-5-3-6-11-17)20(21-23)18-12-7-4-8-13-18/h3-8,10-13,16H,9,14-15H2,1-2H3", "smiles": "CN(C)CCCn1cc(c2ccccc2)c(n1)c3ccccc3"}, {"compound_id": 3221423, "pref_name": "METENEPROST", "inchikey": "WMLGLMGSFIXSGO-KTXJXPLISA-N", "inchi": "InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-19-18(17(2)16-20(19)24)11-9-7-8-10-12-22(26)27/h7,9,13-14,18-21,24-25H,2,5-6,8,10-12,15-16H2,1,3-4H3,(H,26,27)/b9-7-,14-13+/t18-,19+,20+,21+/m0/s1", "smiles": "CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=C)[C@@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3258853, "pref_name": "1-(3,3-DIMETHYLCYCLOHEXYL)ETHYL ACETATE", "inchikey": "YWVSYRJWCROMKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-9(14-10(2)13)11-6-5-7-12(3,4)8-11/h9,11H,5-8H2,1-4H3", "smiles": "CC(OC(C)=O)C1CCCC(C)(C)C1"}, {"compound_id": 3205437, "pref_name": "4-CHLORO-2,5-DIETHOXYANILINE", "inchikey": "QKRGVQSQFKCZEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClNO2/c1-3-13-9-6-8(12)10(14-4-2)5-7(9)11/h5-6H,3-4,12H2,1-2H3", "smiles": "CCOc1cc(N)c(OCC)cc1Cl"}, {"compound_id": 3460143, "pref_name": "1-AMINO-3-[2-(4-METHYLPHENOXY)-6-METHYLQUINOLIN-3-YL]PYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "ALCZDZMSGXWQCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20N6O/c1-17-7-10-20(11-8-17)37-30-21(14-19-13-18(2)9-12-24(19)35-30)27-22(15-31)28(33)36-26-6-4-3-5-25(26)34-29(36)23(27)16-32/h3-14H,33H2,1-2H3", "smiles": "Cc1ccc(Oc2nc3ccc(C)cc3cc2c4c(C#N)c(N)n5c6ccccc6nc5c4C#N)cc1"}, {"compound_id": 3261031, "pref_name": "1,3-PROPANEDIOL, 2-(OCTADECYLOXY)-", "inchikey": "YGDQPIRPQXPCJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21(19-22)20-23/h21-23H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(CO)CO"}, {"compound_id": 3219545, "pref_name": "5-TERT-BUTYL-3-METHYLPYROCATECHOL", "inchikey": "PMRGVXIRSTVLJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-7-5-8(11(2,3)4)6-9(12)10(7)13/h5-6,12-13H,1-4H3", "smiles": "Cc1cc(cc(O)c1O)C(C)(C)C"}, {"compound_id": 3439515, "pref_name": "N'-((5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)ISONICOTINOHYDRAZIDE", "inchikey": "JJHZZORFDQQNOQ-RGVLZGJSSA-N", "inchi": "InChI=1S/C17H14ClN5O/c1-12-15(11-20-21-17(24)13-7-9-19-10-8-13)16(18)23(22-12)14-5-3-2-4-6-14/h2-11H,1H3,(H,21,24)/b20-11+", "smiles": "Cc1nn(c(Cl)c1\\C=N\\NC(=O)c2ccncc2)c3ccccc3"}, {"compound_id": 3243089, "pref_name": "2-[(2-ETHYLHEXYL)AMINO]ETHANESULPHONIC ACID", "inchikey": "PERNZMXFAMSERD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H23NO3S/c1-3-5-6-10(4-2)9-11-7-8-15(12,13)14/h10-11H,3-9H2,1-2H3,(H,12,13,14)", "smiles": "CCCCC(CC)CNCCS(=O)(=O)O"}, {"compound_id": 3449599, "pref_name": "TETRAHYDROACTINIDIOLIDE", "inchikey": "IGSYVKHPYSDDQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h8H,4-7H2,1-3H3", "smiles": "CC1(C)CCCC2(C)OC(=O)CC12"}, {"compound_id": 3236358, "pref_name": "METHYL (16R)-17-HYDROXY-1-METHYLSARPAGAN-16-CARBOXYLATE", "inchikey": "IWEYXWIPVZEVPT-LQTKWWQISA-N", "inchi": "InChI=1/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3", "smiles": "O=C(OC)C1(CO)C2C(=CC)CN3C(C4=C(C=5C=CC=CC5N4C)CC31)C2"}, {"compound_id": 3257329, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(5-METHYL-4-OXO-2-PHENYLCHROMEN-7-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "DNCBXIVNAMCLMP-QAKXDBDYSA-N", "inchi": "InChI=1S/C22H20O9/c1-10-7-12(29-22-19(26)17(24)18(25)20(31-22)21(27)28)8-15-16(10)13(23)9-14(30-15)11-5-3-2-4-6-11/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22?/m0/s1", "smiles": "Cc1cc(cc2c1c(=O)cc(c1ccccc1)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3241653, "pref_name": "DIETHYL PHOSPHOROCHLORIDATE", "inchikey": "LGTLXDJOAJDFLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10ClO3P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3", "smiles": "CCOP(=O)(Cl)OCC"}, {"compound_id": 3239620, "pref_name": "2-[2-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)ETHYLIDENE]VALERALDEHYDE", "inchikey": "FYNHROHOVQFDCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-5-6-13(11-16)8-10-14-9-7-12(2)15(14,3)4/h7-8,11,14H,5-6,9-10H2,1-4H3", "smiles": "O=CC(=CCC1CC=C(C)C1(C)C)CCC"}, {"compound_id": 3446695, "pref_name": "2-IMINO-5-(2-NITROBENZYLIDENE)-3-(4-PHENYLTHIAZOL-2-YL)THIAZOLIDIN-4-ONE", "inchikey": "SUVTYQVDPVJCMY-UDIJICLVSA-N", "inchi": "InChI=1S/C19H12N4O3S2/c20-18-22(19-21-14(11-27-19)12-6-2-1-3-7-12)17(24)16(28-18)10-13-8-4-5-9-15(13)23(25)26/h1-11,20H/b16-10-,20-18?", "smiles": "[O-][N+](=O)c1ccccc1\\C=C\\2/SC(=N)N(C2=O)c3nc(cs3)c4ccccc4"}, {"compound_id": 3426936, "pref_name": "N-(3-HYDROXYPROPYL)PALMITAMIDE", "inchikey": "XFKOWTJQIZCEEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)20-17-15-18-21/h21H,2-18H2,1H3,(H,20,22)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCCO"}, {"compound_id": 3247334, "pref_name": "DIETHYL 1H-1,2,4-TRIAZOL-1-YLPHOSPHONITE", "inchikey": "XKRHVCGADOFZMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N3O2P/c1-3-10-12(11-4-2)9-6-7-5-8-9/h5-6H,3-4H2,1-2H3", "smiles": "CCOP(OCC)n1cncn1"}, {"compound_id": 3438698, "pref_name": "1-(1-CARBOXY-2-METHYLBUTYL)-6,8-DIFLUORO-7-(4-METHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "RYLDYXQGHVUJRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25F2N3O5/c1-4-11(2)16(21(30)31)26-10-13(20(28)29)19(27)12-9-14(22)18(15(23)17(12)26)25-7-5-24(3)6-8-25/h9-11,16H,4-8H2,1-3H3,(H,28,29)(H,30,31)", "smiles": "CCC(C)C(N1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c12)C(=O)O"}, {"compound_id": 3244307, "pref_name": "BUTANE, 1,1'-OXYBIS[4-CHLORO-", "inchikey": "PVBMXMKIKMJQRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16Cl2O/c9-5-1-3-7-11-8-4-2-6-10/h1-8H2", "smiles": "ClCCCCOCCCCCl"}, {"compound_id": 3235511, "pref_name": "MORPHOLINE-4-CARBONITRILE", "inchikey": "BOQOXLAQTDFJKU-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8N2O/c6-5-7-1-3-8-4-2-7/h1-4H2", "smiles": "N#CN1CCOCC1"}, {"compound_id": 3217249, "pref_name": "2,3-EPOXYPROPYL NEODECANOATE, OLIGOMERIC REACTION PRODUCTS WITH TOLUENE-4-SULFONIC ACID", "inchikey": "QBTZOZACJGWLIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H80O12S/c1-30-20-22-37(23-21-30)59(51,52)58-36(29-57-40(50)46(18,19)33(4)43(11,12)13)27-53-26-35(28-56-39(49)45(16,17)32(3)42(8,9)10)54-24-34(47)25-55-38(48)44(14,15)31(2)41(5,6)7/h20-23,31-36,47H,24-29H2,1-19H3", "smiles": "CC(C(C)(C)C)C(C)(C)C(=O)OCC(O)COC(COCC(COC(=O)C(C)(C)C(C)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1)COC(=O)C(C)(C)C(C)C(C)(C)C"}, {"compound_id": 3202623, "pref_name": "1-NAPHTHOL-4,8-DISULFONIC ACID", "inchikey": "XIQKALDENTUXBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O7S2/c11-7-4-5-8(18(12,13)14)6-2-1-3-9(10(6)7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)", "smiles": "Oc1c2c(cccc2S(=O)(=O)O)c(cc1)S(=O)(=O)O"}, {"compound_id": 3216669, "pref_name": "1,2-DICHLORO-3-IODOBENZENE", "inchikey": "VGJKBWPZBVBXGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2I/c7-4-2-1-3-5(9)6(4)8/h1-3H", "smiles": "Clc1cccc(I)c1Cl"}, {"compound_id": 3434326, "pref_name": "(Z)-2-CHLORO-5-((2-(2-(FURAN-2-YL)-1-NITROVINYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)PYRIDINE HYDROCHLORIC ACID SALT ", "inchikey": "AGMUKRQTKIYDNF-MGAWDJABSA-N", "inchi": "InChI=1S/C15H13ClN4O3.ClH/c16-14-4-3-11(9-18-14)10-19-6-5-17-15(19)13(20(21)22)8-12-2-1-7-23-12;/h1-4,7-9H,5-6,10H2;1H/b13-8-;", "smiles": "Cl.[O-][N+](=O)\\C(=C/c1occc1)\\C2=NCCN2Cc3ccc(Cl)nc3"}, {"compound_id": 2319919, "pref_name": "AZD-7762", "inchikey": "IAYGCINLNONXHY-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1", "smiles": "NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1"}, {"compound_id": 3228226, "pref_name": "2,4-DICHLOROBENZOIC ACID", "inchikey": "ATCRIUVQKHMXSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)", "smiles": "C1=CC(=C(C=C1Cl)Cl)C(=O)O"}, {"compound_id": 3448872, "pref_name": "6-METHYL-1-PHENYL-3-(5-(3-(TRIFLUOROMETHYL)PHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)PYRIDAZIN-4(1H)-ONE", "inchikey": "SSDSRMWLSBIQCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F3N5OS/c1-12-10-16(29)17(27-28(12)15-8-3-2-4-9-15)18-25-26-19(30-18)24-14-7-5-6-13(11-14)20(21,22)23/h2-11H,1H3,(H,24,26)", "smiles": "CC1=CC(=O)C(=NN1c2ccccc2)c3nnc(Nc4cccc(c4)C(F)(F)F)s3"}, {"compound_id": 3261278, "pref_name": "PLATYCODIN D", "inchikey": "CYBWUNOAQPMRBA-NDTOZIJESA-N", "inchi": "InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]34CCC(C)(C)C[C@H]3C5=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(CO)(CO)[C@@H]7CC[C@@]6(C)[C@]5(C)C[C@H]4O)[C@H](O)[C@H](O)[C@H]1O[C@@H]9OC[C@@H](O)[C@H](O[C@@H]%10OC[C@](O)(CO)[C@H]%10O)[C@H]9O"}, {"compound_id": 3205767, "pref_name": "2,2,4-TRIMETHYLPENTANE-1,3-DIYL DIPROPIONATE", "inchikey": "BBXVZOFESFUKEH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O4/c1-7-11(15)17-9-14(5,6)13(10(3)4)18-12(16)8-2/h10,13H,7-9H2,1-6H3", "smiles": "O=C(OCC(C)(C)C(OC(=O)CC)C(C)C)CC"}, {"compound_id": 3202731, "pref_name": "1,3-BIS(3-(2,3-EPOXYPROPOXY)PROPYL)-1,1,3,3-TETRAMETHYLDISILOXANE", "inchikey": "MFIBZDZRPYQXOM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34O5Si2/c1-22(2,9-5-7-17-11-15-13-19-15)21-23(3,4)10-6-8-18-12-16-14-20-16/h15-16H,5-14H2,1-4H3", "smiles": "O(CCC[Si](O[Si](C)(C)CCCOCC1OC1)(C)C)CC2OC2"}, {"compound_id": 3233533, "pref_name": "5-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)PENT-3-EN-2-ONE, MONOMETHYL DERIVATIVE", "inchikey": "FKDQKLCOBQJMHY-VOTSOKGWSA-N", "inchi": "InChI=1S/C14H22O/c1-10-9-13(8-6-7-11(2)15)14(4,5)12(10)3/h6-7,13H,8-9H2,1-5H3/b7-6+", "smiles": "CC(=O)/C=C/CC1CC(=C(C)C1(C)C)C"}, {"compound_id": 3213843, "pref_name": "2(1H)-PYRIMIDINONE, TETRAHYDRO-1,3-DIMETHYL-", "inchikey": "GUVUOGQBMYCBQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O/c1-7-4-3-5-8(2)6(7)9/h3-5H2,1-2H3", "smiles": "CN1CCCN(C)C1=O"}, {"compound_id": 3197120, "pref_name": "2-((2-HYDROXYETHYL)(3-METHOXYPROPYL)AMINO)ETHYL METHACRYLATE", "inchikey": "ILJKDPMCBJOTEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO4/c1-11(2)12(15)17-10-7-13(6-8-14)5-4-9-16-3/h14H,1,4-10H2,2-3H3", "smiles": "COCCCN(CCO)CCOC(=O)C(=C)C"}, {"compound_id": 3431510, "pref_name": "3',4'-DIMETHOXY-AURONE", "inchikey": "FJYHPGCVLUAPLZ-YBEGLDIGSA-N", "inchi": "InChI=1S/C17H14O4/c1-19-14-8-7-11(9-15(14)20-2)10-16-17(18)12-5-3-4-6-13(12)21-16/h3-10H,1-2H3/b16-10-", "smiles": "COc1ccc(\\C=C\\2/Oc3ccccc3C2=O)cc1OC"}, {"compound_id": 3212644, "pref_name": "ANDROSTERONE ACETATE", "inchikey": "FDCINQSOYQUNKB-XVYLQWLCSA-N", "inchi": "InChI=1/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h14-18H,4-12H2,1-3H3", "smiles": "O=C(OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1)C"}, {"compound_id": 3452751, "pref_name": "5'-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4'H-1',2',4'-TRIAZOL-3'-YLTHIO-(4''-HYDROXY METHYLBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "GDBMPYISTMGFLS-WGOQTCKBSA-N", "inchi": 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4-[[4-[(2-HYDROXY-1-NAPHTHYL)AZO]-3-METHYLPHENYL]AZO]BENZENESULPHONATE", "inchikey": "SUCDVUGDPZDKEJ-UHFFFAOYSA-M", "inchi": "InChI=1/C23H18N4O4S.Na/c1-15-14-18(25-24-17-7-10-19(11-8-17)32(29,30)31)9-12-21(15)26-27-23-20-5-3-2-4-16(20)6-13-22(23)28;/h2-14,28H,1H3,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=C(O)C=CC=4C=CC=CC43)C(=C2)C)C=C1"}, {"compound_id": 3262336, "pref_name": "METHANONE, DIPHENYL-, OXIME", "inchikey": "DNYZBFWKVMKMRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO/c15-14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,15H", "smiles": "ON=C(c1ccccc1)c1ccccc1"}, {"compound_id": 3196658, "pref_name": "AMIFOSTINE", "inchikey": "JKOQGQFVAUAYPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)", "smiles": "NCCCNCCSP(O)(O)=O"}, {"compound_id": 3456410, "pref_name": "NIMBIN MW", "inchikey": "RDRMCWCVTKDOOP-IAHBDJIOSA-N", "inchi": "InChI=1S/C30H36O10/c1-14-17(16-9-11-38-26(16)34)12-18-22(14)30(5)19(13-21(33)36-6)29(4)20(32)8-10-28(3,27(35)37-7)24(29)23(25(30)40-18)39-15(2)31/h8-10,17-19,23-25H,11-13H2,1-7H3/t17-,18-,19-,23-,24+,25-,28-,29+,30-/m1/s1", "smiles": "COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C23)C)C4=CCOC4=O)[C@H](OC(=O)C)[C@H]5[C@@](C)(C=CC(=O)[C@]15C)C(=O)OC"}, {"compound_id": 3199408, "pref_name": "PHOSPHONIC ACID, [3-[[5-(AMINOCARBONYL)-1-ETHYL-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-3-PYRIDINYL]AZO]PHENYL]-", "inchikey": "WJPDXHREZGGNEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N4O6P/c1-3-19-14(21)11(13(16)20)8(2)12(15(19)22)18-17-9-5-4-6-10(7-9)26(23,24)25/h4-7,17H,3H2,1-2H3,(H2,16,20)(H2,23,24,25)/b18-12+", "smiles": "CCN1C(=O)/C(=N/Nc2cc(ccc2)P(=O)(O)O)/C(=C(C(=O)N)C1=O)C"}, {"compound_id": 3455835, "pref_name": "1-(2-PHENYL-5-(P-TOLYLAMINO)-1,3,4-THIADIAZOL-3(2H)-YL)-2-(M-TOLYLOXY)ETHANONE", "inchikey": "RYSUEJOYQOHICV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O2S/c1-17-11-13-20(14-12-17)25-24-26-27(23(30-24)19-8-4-3-5-9-19)22(28)16-29-21-10-6-7-18(2)15-21/h3-15,23H,16H2,1-2H3,(H,25,26)", "smiles": "Cc1ccc(NC2=NN(C(S2)c3ccccc3)C(=O)COc4cccc(C)c4)cc1"}, {"compound_id": 3437127, "pref_name": "3-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(4-FLUOROPHENYL)PROPANAMIDE", "inchikey": "WSCNWWNKXMOLGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN6O2S/c19-12-5-7-13(8-6-12)20-16(26)9-10-28-18-23-22-17(27-18)11-25-15-4-2-1-3-14(15)21-24-25/h1-8H,9-11H2,(H,20,26)", "smiles": "Fc1ccc(NC(=O)CCSc2oc(Cn3nnc4ccccc34)nn2)cc1"}, {"compound_id": 3196686, "pref_name": "2-BROMO-1,1-DIETHOXYPROPANE", "inchikey": "AHIUAFXWZKCJLR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15BrO2/c1-4-9-7(6(3)8)10-5-2/h6-7H,4-5H2,1-3H3", "smiles": "BrC(C)C(OCC)OCC"}, {"compound_id": 3440827, "pref_name": "3-(2,6-DIFLUOROPHENYL)-1-METHYL-5-(5-(4-(TRIFLUOROMETHOXY)PHENYL)THIOPHEN-2-YL)-1H-1,2,4-TRIAZOLE", "inchikey": "AWLNVRPMVZMSLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12F5N3OS/c1-28-19(26-18(27-28)17-13(21)3-2-4-14(17)22)16-10-9-15(30-16)11-5-7-12(8-6-11)29-20(23,24)25/h2-10H,1H3", "smiles": "Cn1nc(nc1c2ccc(s2)c3ccc(OC(F)(F)F)cc3)c4c(F)cccc4F"}, {"compound_id": 3432173, "pref_name": "SID26755019 ", "inchikey": "ALBKMJDFBZVHAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3", "smiles": "CCOC(=O)c1ncc2[nH]c3ccc(OCc4ccccc4)cc3c2c1COC"}, {"compound_id": 3245713, "pref_name": "N-ISOPROPYLMETHACRYLAMIDE", "inchikey": "YQIGLEFUZMIVHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9)", "smiles": "CC(C)NC(=O)C(C)=C"}, {"compound_id": 3217966, "pref_name": "2-METHYL-5-(1-METHYLVINYL)CYCLOPENTANECARBALDEHYDE", "inchikey": "JCDLXWAYWSJVTP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(9)6-11/h6,8-10H,1,4-5H2,2-3H3", "smiles": "O=CC1C(C(=C)C)CCC1C"}, {"compound_id": 3437636, "pref_name": "1-(4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)-3-(2-OXOPYRROLIDIN-1-YL)PROPAN-2-YL ISOPROPYLCARBAMATE", "inchikey": "IMWPLXDYHZADRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31ClN4O3/c1-16(2)23-21(28)29-17(15-26-9-5-8-20(26)27)14-24-10-12-25(13-11-24)19-7-4-3-6-18(19)22/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,23,28)", "smiles": "CC(C)NC(=O)OC(CN1CCN(CC1)c2ccccc2Cl)CN3CCCC3=O"}, {"compound_id": 3256108, "pref_name": "FORMIC ACID, 2-METHYLPROPYL ESTER", "inchikey": "AVMSWPWPYJVYKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3", "smiles": "CC(C)COC=O"}, {"compound_id": 3234330, "pref_name": "2-(HYDROXYMETHYL)-2-[[(1-OXODODECYL)OXY]METHYL]PROPANE-1,3-DIYL DILAURATE", "inchikey": "CYCUQBHCRPDWQM-UHFFFAOYSA-N", "inchi": "InChI=1/C41H78O7/c1-4-7-10-13-16-19-22-25-28-31-38(43)46-35-41(34-42,36-47-39(44)32-29-26-23-20-17-14-11-8-5-2)37-48-40(45)33-30-27-24-21-18-15-12-9-6-3/h42H,4-37H2,1-3H3", "smiles": "O=C(OCC(CO)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)CCCCCCCCCCC"}, {"compound_id": 2123701, "pref_name": "DIFLUPREDNATE", "inchikey": "WYQPLTPSGFELIB-JTQPXKBDSA-N", "inchi": "InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1", "smiles": "CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"}, {"compound_id": 3203031, "pref_name": "TORULARHODIN", "inchikey": "NESPPCWGYRQEJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C40H52O2/c1-31(19-12-21-33(3)22-13-23-34(4)25-15-26-37(7)39(41)42)17-10-11-18-32(2)20-14-24-35(5)28-29-38-36(6)27-16-30-40(38,8)9/h10-15,17-26,28-29H,16,27,30H2,1-9H3,(H,41,42)", "smiles": "O=C(O)C(=CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C)C)C"}, {"compound_id": 2127577, "pref_name": "OBATOCLAX MESYLATE", "inchikey": "ZFKXDVMHNXPEIY-PEZBNFGJSA-N", "inchi": "InChI=1S/C20H19N3O.CH4O3S/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17;1-5(2,3)4/h4-11,21-22H,1-3H3;1H3,(H,2,3,4)/b19-10-;", "smiles": "COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\\c1[nH]c(C)cc1C.CS(=O)(=O)O"}, {"compound_id": 3241720, "pref_name": "PYRIDINIUM, 1-(PHENYLMETHYL)-, ETHYL METHYL DERIVS., CHLORIDES", "inchikey": "NBNVYJFZJWMHPR-UHFFFAOYSA-M", "inchi": "InChI=1/C13H16N.ClH/c1-14(10-6-3-7-11-14)12-13-8-4-2-5-9-13;/h2-10H,11-12H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+]2(C=CC=CC2)C"}, {"compound_id": 3453207, "pref_name": "1-BUTYL-3-METHYL-5-((2'-(N-PHENYLSULFAMOYL)BIPHENYL-4-YL)METHYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "UMZJPBPEFGZEKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29N3O4S/c1-3-4-18-31-25(27(28(32)33)20(2)29-31)19-21-14-16-22(17-15-21)24-12-8-9-13-26(24)36(34,35)30-23-10-6-5-7-11-23/h5-17,30H,3-4,18-19H2,1-2H3,(H,32,33)", "smiles": "CCCCn1nc(C)c(C(=O)O)c1Cc2ccc(cc2)c3ccccc3S(=O)(=O)Nc4ccccc4"}, {"compound_id": 3232625, "pref_name": "TRIETHOXY(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)SILANE", "inchikey": "AVYKQOAMZCAHRG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19F13O3Si/c1-4-28-31(29-5-2,30-6-3)8-7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4-8H2,1-3H3", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](OCC)(OCC)OCC"}, {"compound_id": 2125574, "pref_name": "VALPROATE SODIUM", "inchikey": "AEQFSUDEHCCHBT-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1", "smiles": "CCCC(CCC)C(=O)[O-].[Na+]"}, {"compound_id": 3442346, "pref_name": "2,2,2-TRICHLORO-1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(4-CHLOROPHENOXY)ACETATE", "inchikey": "ZAXAWPCCSQCUQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13Cl4O6P/c1-19-23(18,20-2)11(12(14,15)16)22-10(17)7-21-9-5-3-8(13)4-6-9/h3-6,11H,7H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1)C(Cl)(Cl)Cl"}, {"compound_id": 3458560, "pref_name": "1-(BENZYLOXY)-5-ETHYL-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "LITVKOIVVRLAGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2S2/c1-2-16-17(22)20-19(24)21(23-13-14-9-5-3-6-10-14)18(16)25-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,20,22,24)", "smiles": "CCC1=C(Sc2ccccc2)N(OCc3ccccc3)C(=S)NC1=O"}, {"compound_id": 3454445, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-2-ETHYLBUTANAMIDE", "inchikey": "YDABWASYAYFWIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN2O/c1-4-15(5-2,10-17)14(19)18-11(3)12-6-8-13(16)9-7-12/h6-9,11H,4-5H2,1-3H3,(H,18,19)", "smiles": "CCC(CC)(C#N)C(=O)NC(C)c1ccc(Cl)cc1"}, {"compound_id": 2125998, "pref_name": "BISACODYL", "inchikey": "KHOITXIGCFIULA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3", "smiles": "CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1"}, {"compound_id": 3253337, "pref_name": "2,5-DICHLORO-4-NITROANILINE", "inchikey": "JBXZCPXEYAEMJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2", "smiles": "Nc1c(Cl)cc(c(Cl)c1)[N+](=O)[O-]"}, {"compound_id": 3221364, "pref_name": "SODIUM [4-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(3-SULPHOPHENYL)-1H-PYRAZOL-4-YL]AZO]-3-HYDROXYNAPHTHALENE-1-SULPHONATO(4-)]CHROMATE(1-)", "inchikey": "VGKHKXLKQJVMER-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O8S2/c1-11-18(20(26)24(23-11)12-5-4-6-13(9-12)33(27,28)29)21-22-19-15-8-3-2-7-14(15)17(10-16(19)25)34(30,31)32/h2-10,25-26H,1H3,(H,27,28,29)(H,30,31,32)", "smiles": "[Na+].[Cr+3].Cc1nn(c([O-])c1N=Nc2c([O-])cc(c3ccccc23)[S]([O-])(=O)=O)c4cccc(c4)[S]([O-])(=O)=O"}, {"compound_id": 3224719, "pref_name": "1,3,5-TRIBENZYLHEXAHYDRO-1,3,5-TRIAZINE", "inchikey": "VWVZIRPJPFJGFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3/c1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24/h1-15H,16-21H2", "smiles": "C(N1CN(Cc2ccccc2)CN(Cc2ccccc2)C1)c1ccccc1"}, {"compound_id": 3435259, "pref_name": "[[(5AS,8AS,9R)-8-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-5A,6,8A,9-TETRAHYDROISOBENZOFURO[6,5-F][1,3]BENZODIOXOL-5-YLIDENE]AMINO]BENZENESULFONATE", "inchikey": "YSNCAHXOLSKMFG-ZTQFJCKZSA-N", "inchi": "InChI=1S/C28H25NO10S/c1-33-22-9-15(10-23(34-2)27(22)35-3)24-17-11-20-21(38-14-37-20)12-18(17)26(19-13-36-28(30)25(19)24)29-39-40(31,32)16-7-5-4-6-8-16/h4-12,19,24-25H,13-14H2,1-3H3/b29-26-/t19-,24+,25+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)\\C(=N/OS(=O)(=O)c4ccccc4)\\c5cc6OCOc6cc25"}, {"compound_id": 3235104, "pref_name": "ETHYL O-TOLYLACETATE", "inchikey": "HTDQOYWJDUMNHX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-3-13-11(12)8-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3", "smiles": "O=C(OCC)CC=1C=CC=CC1C"}, {"compound_id": 3208696, "pref_name": "VINYLIDENE CHLORIDE-ETHYL ACRYLATE COPOLYMER", "inchikey": "ZGSNSUGMAOENKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2.C2H2Cl2/c1-3-5(6)7-4-2;1-2(3)4/h3H,1,4H2,2H3;1H2", "smiles": "ClC(Cl)=C.CCOC(=O)C=C"}, {"compound_id": 3214947, "pref_name": "TRIICOSYLALUMINIUM", "inchikey": "FNZVPOPUGCLHJA-UHFFFAOYSA-N", "inchi": "InChI=1/3C20H41.Al/c3*1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;/h3*1,3-20H2,2H3;/rC60H123Al/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61(59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-60H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3195382, "pref_name": "3-(1-ETHOXYETHOXY)-3,7-DIMETHYLOCT-6-ENE-1-YNE", "inchikey": "CGENMIVCMHPWGS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-7-14(6,11-9-10-12(3)4)16-13(5)15-8-2/h1,10,13H,8-9,11H2,2-6H3", "smiles": "C#CC(OC(OCC)C)(C)CCC=C(C)C"}, {"compound_id": 3453663, "pref_name": "3,7-DIMETHYLOCT-6-ENYL 3-(4-ISOPROPYLPHENYL)ACRYLATE", "inchikey": "OYAVHQFLEXUDGV-SDNWHVSQSA-N", "inchi": "InChI=1S/C22H32O2/c1-17(2)7-6-8-19(5)15-16-24-22(23)14-11-20-9-12-21(13-10-20)18(3)4/h7,9-14,18-19H,6,8,15-16H2,1-5H3/b14-11+", "smiles": "CC(CCOC(=O)\\C=C\\c1ccc(cc1)C(C)C)CCC=C(C)C"}, {"compound_id": 3243797, "pref_name": "(PHENYLTHIO)ACETIC ACID", "inchikey": "MOTOSAGBNXXRRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1", "smiles": "[O-]C(=O)CSc1ccccc1"}, {"compound_id": 3202207, "pref_name": "4-NITROPYRENE", "inchikey": "UISKIUIWPSPSAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO2/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H", "smiles": "[O-][N+](=O)C1=CC2=CC=CC3=CC=C4C=CC=C1C4=C23"}, {"compound_id": 3236809, "pref_name": "2-BROMOBENZOTHIAZOLE", "inchikey": "DRLMMVPCYXFPEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H", "smiles": "BrC1=NC2=C(S1)C=CC=C2;Brc1sc2ccccc2n1"}, {"compound_id": 3239116, "pref_name": "ACETIC ACID, (2,3-DICHLORO-4-(1-OXOBUTYL)PHENOXY)-", "inchikey": "FQAYODYTZPXLRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12Cl2O4/c1-2-3-8(15)7-4-5-9(12(14)11(7)13)18-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)", "smiles": "CCCC(=O)c1c(Cl)c(Cl)c(OCC(=O)O)cc1"}, {"compound_id": 3445687, "pref_name": "2-{2-[4-(4-METHYLPHENOXY)BENZYLIDENE]HYDRAZINYL}-1,3-BENZOTHIAZOLE", "inchikey": "VUSSAGMBZSHTSB-HYARGMPZSA-N", "inchi": "InChI=1S/C21H17N3OS/c1-15-6-10-17(11-7-15)25-18-12-8-16(9-13-18)14-22-24-21-23-19-4-2-3-5-20(19)26-21/h2-14H,1H3,(H,23,24)/b22-14+", "smiles": "Cc1ccc(Oc2ccc(\\C=N\\Nc3nc4ccccc4s3)cc2)cc1"}, {"compound_id": 3428990, "pref_name": "APIGENIN DIMETHYLETHER", "inchikey": "LZERJKGWTQYMBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3", "smiles": "COc1ccc(cc1)C2=CC(=O)c3c(O)cc(OC)cc3O2"}, {"compound_id": 3439871, "pref_name": "3-{5-[4-[4-(4-FLUORO-PHENYL)-PIPERAZIN-1-YL]-6-(QUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "BHZLUNIPYPVGGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H23FN8O4S/c34-22-10-12-23(13-11-22)41-15-17-42(18-16-41)30-36-31(45-26-9-3-6-20-7-4-14-35-27(20)26)38-32(37-30)47-33-40-39-28(46-33)24-19-21-5-1-2-8-25(21)44-29(24)43/h1-14,19H,15-18H2", "smiles": "Fc1ccc(cc1)N2CCN(CC2)c3nc(Oc4cccc5cccnc45)nc(Sc6oc(nn6)C7=Cc8ccccc8OC7=O)n3"}, {"compound_id": 3201806, "pref_name": "2,3-QUINOXALINEDIONE, 6-CHLORO-1,4-DIHYDRO-", "inchikey": "RNOLFZACEWWIHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5ClN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)", "smiles": "Clc1cc2c([nH]c(=O)c(=O)[nH]2)cc1"}, {"compound_id": 3436657, "pref_name": "1-(1-(4-(4-CHLOROPHENYL)THIAZOL-2-YL)-5-HYDROXY-3-METHYL-1H-PYRAZOL-4-YL)BUTANE-1,3-DIONE", "inchikey": "VLFGPVIERXMIGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O3S/c1-9(22)7-14(23)15-10(2)20-21(16(15)24)17-19-13(8-25-17)11-3-5-12(18)6-4-11/h3-6,8,24H,7H2,1-2H3", "smiles": "CC(=O)CC(=O)c1c(C)nn(c1O)c2nc(cs2)c3ccc(Cl)cc3"}, {"compound_id": 3205181, "pref_name": "2-(1-METHYLETHOXY)-1,2-DIPHENYLETHAN-1-ONE", "inchikey": "MSAHTMIQULFMRG-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18O2/c1-13(2)19-17(15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14/h3-13,17H,1-2H3", "smiles": "O=C(C=1C=CC=CC1)C(OC(C)C)C=2C=CC=CC2"}, {"compound_id": 3202985, "pref_name": "ISOACETOSIDE", "inchikey": "FNMHEHXNBNCPCI-QEOJJFGVSA-N", "inchi": "InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O"}, {"compound_id": 3245014, "pref_name": "41-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTYL OCTANOATE", "inchikey": "YPZIRHZQEZEYBM-UHFFFAOYSA-N", "smiles": "CCCCCCCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)=O"}, {"compound_id": 3199709, "pref_name": "OCTYL DIPHENYL PHOSPHATE", "inchikey": "YAFOVCNAQTZDQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27O4P/c1-2-3-4-5-6-13-18-22-25(21,23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3", "smiles": "CCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3197972, "pref_name": "(HEXADECYL)ICOSYL ACRYLATE", "inchikey": "IBUMSYNBYGTDMM-UHFFFAOYSA-N", "inchi": "InChI=1/C83H164O2/c1-9-17-24-31-38-45-46-47-48-49-50-51-54-61-68-75-81(73-66-59-52-39-32-25-18-10-2,74-67-60-53-40-33-26-19-11-3)82(76-69-62-55-41-34-27-20-12-4,77-70-63-56-42-35-28-21-13-5)83(85-80(84)16-8,78-71-64-57-43-36-29-22-14-6)79-72-65-58-44-37-30-23-15-7/h16H,8-15,17-79H2,1-7H3", "smiles": "O=C(OC(CCCCCCCCCC)(CCCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCCCCCCCCC)C=C"}, {"compound_id": 3231346, "pref_name": "PROPYL CYCLOHEXANEACETATE", "inchikey": "QZQLNUYDNNRPMA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h10H,2-9H2,1H3", "smiles": "O=C(OCCC)CC1CCCCC1"}, {"compound_id": 3205193, "pref_name": "7-CYCLOPENTYL-3,4-DIHYDRO-4-ISOPROPYL-2,2-DIMETHYL-2H-1-BENZOPYRAN-4-OL", "inchikey": "YGQOICKVIRXMKU-UHFFFAOYSA-N", "inchi": "InChI=1/C19H28O2/c1-13(2)19(20)12-18(3,4)21-17-11-15(9-10-16(17)19)14-7-5-6-8-14/h9-11,13-14,20H,5-8,12H2,1-4H3", "smiles": "OC1(C2=CC=C(C=C2OC(C)(C)C1)C3CCCC3)C(C)C"}, {"compound_id": 3449009, "pref_name": "1-BENZYL-3-((3-CHLOROPHENYL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "KVSUHCXJPBQPTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO2/c20-16-9-4-8-15(12-16)18(22)17-10-5-11-21(19(17)23)13-14-6-2-1-3-7-14/h1-4,6-9,12,17-18,22H,5,10-11,13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3cccc(Cl)c3"}, {"compound_id": 3210706, "pref_name": "2-((2-(DIETHYLAMINO)ETHYL)AMINO)ETHANOL", "inchikey": "CPVZVEFIBNWXMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2O/c1-3-10(4-2)7-5-9-6-8-11/h9,11H,3-8H2,1-2H3", "smiles": "CCN(CC)CCNCCO"}, {"compound_id": 3239826, "pref_name": "BENZYLDIMETHYL[3-[(1-OXOHEXADECYL)AMINO]PROPYL]AMMONIUM CHLORIDE", "inchikey": "FCWLLOCBTJAGDE-UHFFFAOYSA-N", "inchi": "InChI=1/C28H50N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-23-28(31)29-24-20-25-30(2,3)26-27-21-17-16-18-22-27;/h16-18,21-22H,4-15,19-20,23-26H2,1-3H3;1H", "smiles": "[Cl-].O=C(NCCC[N+](C)(C)CC=1C=CC=CC1)CCCCCCCCCCCCCCC"}, {"compound_id": 3448555, "pref_name": "6-BROMO-7-TERT-BUTYL-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "AAMYARFTPGWJFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13BrN2O2/c1-15(2,3)9-10(16)11-12(14(20)13(9)19)18-7-5-4-6-8(18)17-11/h4-7H,1-3H3", "smiles": "CC(C)(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3201466, "pref_name": "3,3-DIMETHYLPIPERIDINE", "inchikey": "CDODDZJCEADUQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N/c1-7(2)4-3-5-8-6-7/h8H,3-6H2,1-2H3", "smiles": "CC1(C)CCCNC1"}, {"compound_id": 3249053, "pref_name": "STA-5DC", "inchikey": "ZUYLWQWQUFYPKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22O7S/c18-16(19)3-1-2-11-4-5-12(6-9-17(20)21)14-8-7-13(10-15(11)14)25(22,23)24/h7-8,10-12H,1-6,9H2,(H,18,19)(H,20,21)(H,22,23,24)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCC(=O)O)CCCC(=O)O"}, {"compound_id": 3233007, "pref_name": "4-ETHYL-2,3-DIOXOPIPERAZINE-1-CARBONYL CHLORIDE", "inchikey": "SXVBQOZRZIUHKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9ClN2O3/c1-2-9-3-4-10(7(8)13)6(12)5(9)11/h2-4H2,1H3", "smiles": "CCN1CCN(C(=O)Cl)C(=O)C1=O"}, {"compound_id": 3229350, "pref_name": "2-BUTYLHEXANOL", "inchikey": "LAPPDPWPIZBBJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O/c1-3-5-7-10(9-11)8-6-4-2/h10-11H,3-9H2,1-2H3", "smiles": "CCCCC(CO)CCCC"}, {"compound_id": 3259293, "pref_name": "NUVENZEPINE", "inchikey": "HPKYRXAEGNUARA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4O2/c1-22-11-8-13(9-12-22)19(25)23-16-7-3-2-6-15(16)21-18(24)14-5-4-10-20-17(14)23/h2-7,10,13H,8-9,11-12H2,1H3,(H,21,24)", "smiles": "CN1CCC(CC1)C(=O)N2c3ccccc3NC(=O)c4cccnc24"}, {"compound_id": 3453050, "pref_name": "2-(1-(4-(2-METHYL-4-(4-NITROBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "FXTCOJRDGCGAAV-NFONABDZSA-N", "inchi": "InChI=1S/C20H18N6O3S/c1-12(23-24-20(21)30)15-5-9-16(10-6-15)25-13(2)22-18(19(25)27)11-14-3-7-17(8-4-14)26(28)29/h3-11H,1-2H3,(H3,21,24,30)/b18-11+,23-12+", "smiles": "C\\C(=N/NC(=S)N)\\c1ccc(cc1)N2C(=N\\C(=C\\c3ccc(cc3)[N+](=O)[O-])\\C2=O)C"}, {"compound_id": 3249120, "pref_name": "1,2,3,4,5,6,7,8-OCTAHYDRO-1,6-DIMETHYLNAPHTHALENE-2-CARBONITRILE", "inchikey": "BEXBQPUACQKYNA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-9-3-6-13-10(2)12(8-14)5-4-11(13)7-9/h9-10,12H,3-7H2,1-2H3", "smiles": "N#CC1CCC2=C(CCC(C)C2)C1C"}, {"compound_id": 3460225, "pref_name": "3,3'-(1,4-PHENYLENEBIS(METHYLENE))BIS(1-NONYL-BENZIMIDAZOLIUM)DIBROMIDE", "inchikey": "CITKGLRXOFBBGB-UHFFFAOYSA-L", "inchi": "InChI=1S/C40H56N4.2BrH/c1-3-5-7-9-11-13-19-29-41-33-43(39-23-17-15-21-37(39)41)31-35-25-27-36(28-26-35)32-44-34-42(38-22-16-18-24-40(38)44)30-20-14-12-10-8-6-4-2;;/h15-18,21-28,33-34H,3-14,19-20,29-32H2,1-2H3;2*1H/q+2;;/p-2", "smiles": "[Br-].[Br-].CCCCCCCCCn1c[n+](Cc2ccc(C[n+]3cn(CCCCCCCCC)c4ccccc34)cc2)c5ccccc15"}, {"compound_id": 3256117, "pref_name": "KADETHRIN", "inchikey": "UGWALRUNBSBTGI-WFHKGYGGSA-N", "inchi": "InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20?/m1/s1", "smiles": "CC1(C(C1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C4CCSC4=O)C"}, {"compound_id": 3261277, "pref_name": "3,4,5-TRIMETHOXYANTHRANILIC ACID", "inchikey": "JSHSRQCOCMIIPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO5/c1-14-6-4-5(10(12)13)7(11)9(16-3)8(6)15-2/h4H,11H2,1-3H3,(H,12,13)", "smiles": "COc1cc(C(=O)O)c(N)c(OC)c1OC"}, {"compound_id": 3454407, "pref_name": "2-PHENYL-4,5,6,7-TETRAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "QBGQIMOGHUXVKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2", "smiles": "O=C1N(C(=O)C2=C1CCCC2)c3ccccc3"}, {"compound_id": 3261133, "pref_name": "P-METHOXYPERBENZOIC ACID", "inchikey": "IAPQCQCJCOIPGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-11-7-4-2-6(3-5-7)8(9)12-10/h2-5,10H,1H3", "smiles": "COc1ccc(cc1)C(=O)OO"}, {"compound_id": 3252193, "pref_name": "N-(TETRAHYDROFURFURYL)-N-METHYLAMINE", "inchikey": "VJUDVVHGQMPPEI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO/c1-7-5-6-3-2-4-8-6/h6-7H,2-5H2,1H3", "smiles": "O1CCCC1CNC"}, {"compound_id": 3219565, "pref_name": "CIS-(\u00b1)-CAMPHORIC ACID", "inchikey": "LSPHULWDVZXLIL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)", "smiles": "CC1(C)C(CCC1(C)C(=O)O)C(=O)O"}, {"compound_id": 3200182, "pref_name": "1,3-BENZENEDICARBOXYLIC ACID, 5-(2,5-DIHYDRO-5-THIOXO-1H-TETRAZOL-1-YL)-", "inchikey": "LXGZJSKVCIUYMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N4O4S/c14-7(15)4-1-5(8(16)17)3-6(2-4)13-9(18)10-11-12-13/h1-3H,(H,14,15)(H,16,17)(H,10,12,18)", "smiles": "OC(=O)c1cc(cc(c1)n1[nH]nnc1=S)C(=O)O"}, {"compound_id": 3240588, "pref_name": "(2S,3S,4S,5R)-6-[3,5-DIHYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-4-OXOCHROMEN-7-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "CQWKAELUUGWHJF-FRMANSKWSA-N", "inchi": "InChI=1S/C23H22O14/c1-33-11-3-7(4-12(34-2)14(11)25)20-17(28)15(26)13-9(24)5-8(6-10(13)36-20)35-23-19(30)16(27)18(29)21(37-23)22(31)32/h3-6,16,18-19,21,23-25,27-30H,1-2H3,(H,31,32)/t16-,18-,19+,21-,23?/m0/s1", "smiles": "COc1cc(cc(c1O)OC)c1c(c(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O"}, {"compound_id": 3429561, "pref_name": "3-METHYL-RHODANINE", "inchikey": "JKLZCQWVERBDEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NOS2/c1-5-3(6)2-8-4(5)7/h2H2,1H3", "smiles": "CN1C(=O)CSC1=S"}, {"compound_id": 3448835, "pref_name": "(2R,3S,3AS,9BR)-5-(BROMOMETHYL)-2-ETHYL-3-(2-FLUOROBENZYLOXY)-5-METHYL-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "TYXVJLYMBZWVTM-RPKDUVEISA-N", "inchi": "InChI=1S/C22H24BrFO3/c1-3-18-20(25-12-14-8-4-7-11-17(14)24)21-19(26-18)15-9-5-6-10-16(15)22(2,13-23)27-21/h4-11,18-21H,3,12-13H2,1-2H3/t18-,19-,20+,21+,22?/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OC(C)(CBr)c3ccccc23)[C@H]1OCc4ccccc4F"}, {"compound_id": 3241352, "pref_name": "1,4-BENZENEDIOL, 2,5-DIOCTYL-", "inchikey": "QVLXDGDLLZYJAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O2/c1-3-5-7-9-11-13-15-19-17-22(24)20(18-21(19)23)16-14-12-10-8-6-4-2/h17-18,23-24H,3-16H2,1-2H3", "smiles": "CCCCCCCCc1cc(O)c(CCCCCCCC)cc1O"}, {"compound_id": 2123965, "pref_name": "FENOFIBRATE", "inchikey": "YMTINGFKWWXKFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3", "smiles": "CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1"}, {"compound_id": 3440576, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(4-(4-ETHOXYPHENYL)-3,5-DIMETHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "FTOWUNJREQBGDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClFN3OS/c1-5-29-16-11-9-15(10-12-16)19-13(2)21(30-14(19)3)23-26-22(27-28(23)4)20-17(24)7-6-8-18(20)25/h6-12H,5H2,1-4H3", "smiles": "CCOc1ccc(cc1)c2c(C)sc(c2C)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3243595, "pref_name": "1,3,5-TRIALLYL TRIHYDROGEN BENZENEHEXACARBOXYLATE", "inchikey": "GOTWQVHNTVYUFR-UHFFFAOYSA-N", "inchi": "InChI=1/C21H18O12/c1-4-7-31-19(28)13-10(16(22)23)14(20(29)32-8-5-2)12(18(26)27)15(11(13)17(24)25)21(30)33-9-6-3/h4-6H,1-3,7-9H2,(H,22,23)(H,24,25)(H,26,27)", "smiles": "O=C(O)C=1C(C(=O)OCC=C)=C(C(=O)O)C(C(=O)OCC=C)=C(C(=O)O)C1C(=O)OCC=C"}, {"compound_id": 3211018, "pref_name": "4-(PHENYLAZO)ANILINE, DISULPHO DERIVATIVE, SODIUM SALT", "inchikey": "ZLAVFOWLBCBDSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O6S2/c13-9-6-7-10(15-14-8-4-2-1-3-5-8)12(23(19,20)21)11(9)22(16,17)18/h1-7H,13H2,(H,16,17,18)(H,19,20,21)", "smiles": "[Na+].Nc1ccc(N=Nc2ccccc2)c(c1[S]([O-])(=O)=O)[S](O)(=O)=O"}, {"compound_id": 3224644, "pref_name": "AMINES, TALLOW, 6+3 EO (R=H)", "inchikey": "QODQGDRHQBZVNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39NO9/c20-3-7-24-11-9-22-5-1-19-2-6-23-10-13-26-15-17-28-18-16-27-14-12-25-8-4-21/h19-21H,1-18H2", "smiles": "OCCOCCOCCNCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3239709, "pref_name": "4H-1,4-BENZOTHIAZIN-3-ONE", "inchikey": "GTFMIJNXNMDHAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NOS/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)", "smiles": "O=C1CSc2c(N1)cccc2"}, {"compound_id": 3435461, "pref_name": "ETHYL 2-(6-(1,3-DIOXOISOINDOLIN-2-YL)-7-FLUORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)ACETATE", "inchikey": "XRDSIVVOGYLPDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15FN2O6/c1-2-28-18(25)9-22-15-8-14(13(21)7-16(15)29-10-17(22)24)23-19(26)11-5-3-4-6-12(11)20(23)27/h3-8H,2,9-10H2,1H3", "smiles": "CCOC(=O)CN1C(=O)COc2cc(F)c(cc12)N3C(=O)c4ccccc4C3=O"}, {"compound_id": 2322116, "pref_name": "ABACAVIR HYDROXYACETATE", "inchikey": "ZBBZROWQLKCFQK-KOLCDFICSA-N", "inchi": "InChI=1S/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21)/t9-,11+/m1/s1", "smiles": "Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CO)C3)c2n1"}, {"compound_id": 3240971, "pref_name": "2,4-DICHLOROBENZAMIDE", "inchikey": "XXFUNTSOBHSMBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)", "smiles": "NC(=O)c1c(Cl)cc(Cl)cc1"}, {"compound_id": 3226173, "pref_name": "9-HYDROXY-2-(2-HYDROXYPROPAN-2-YL)-2,3-DIHYDRO-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE (RUTARETIN)", "inchikey": "FVFQELHSZVFPDZ-VIFPVBQESA-N", "inchi": "InChI=1S/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1", "smiles": "CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O"}, {"compound_id": 3200062, "pref_name": "[GLY1,D-ASP3]MC-LHAR", "inchikey": "JSPVTQVNXUVMTI-GYSRTOPMSA-N", "inchi": "InChI=1S/C48H72N10O12/c1-27(2)22-36-45(65)57-37(47(68)69)25-39(59)53-34(16-12-13-21-51-48(49)50)44(64)55-33(18-17-28(3)23-29(4)38(70-8)24-32-14-10-9-11-15-32)30(5)42(62)56-35(46(66)67)19-20-41(61)58(7)31(6)43(63)52-26-40(60)54-36/h9-11,14-15,17-18,23,27,29-30,33-38H,6,12-13,16,19-22,24-26H2,1-5,7-8H3,(H,52,63)(H,53,59)(H,54,60)(H,55,64)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,28-23+/t29-,30-,33-,34-,35+,36-,37+,38-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3242437, "pref_name": "7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-HEPTADECAFLUOROTETRADECAN-1-OL", "inchikey": "LNZANUNVXAAVRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13F17O/c15-7(16,5-3-1-2-4-6-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h32H,1-6H2", "smiles": "OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3199802, "pref_name": "TAMITINOL", "inchikey": "VGWRNXUFWFDSCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2OS/c1-4-12-6-10-9(7-15-3)5-13-8(2)11(10)14/h5,12,14H,4,6-7H2,1-3H3", "smiles": "CCNCc1c(O)c(C)ncc1CSC"}, {"compound_id": 2324405, "pref_name": "SODIUM ACID PYROPHOSPHATE", "inchikey": "GYQBBRRVRKFJRG-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+1;/p-2", "smiles": "O=P([O-])(O)OP(=O)([O-])O.[Na+].[Na+]"}, {"compound_id": 3231552, "pref_name": "2-PHENOXYETHYL CARBONATE(2:1)", "inchikey": "CGNVHKVTWSUAJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O5/c18-17(21-13-11-19-15-7-3-1-4-8-15)22-14-12-20-16-9-5-2-6-10-16/h1-10H,11-14H2", "smiles": "O=C(OCCOc1ccccc1)OCCOc1ccccc1"}, {"compound_id": 3259349, "pref_name": "BETA-HYDROXYPHENYLALANINE", "inchikey": "VHVGNTVUSQUXPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)", "smiles": "NC(C(O)c1ccccc1)C(O)=O"}, {"compound_id": 3241770, "pref_name": "ETHYL 2-(DIETHOXYPHOSPHINYL)BUT-2-ENOATE", "inchikey": "LKGVVQTVNFFWAT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19O5P/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4/h5H,6-8H2,1-4H3", "smiles": "O=C(OCC)C(=CC)P(=O)(OCC)OCC"}, {"compound_id": 3219273, "pref_name": "C9 ALCOHOL, PREDOMINATELY LINEAR, 17 EO", "inchikey": "QLZPVSVRLDFCIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H88O18/c1-2-3-4-5-6-7-8-10-45-12-14-47-16-18-49-20-22-51-24-26-53-28-30-55-32-34-57-36-38-59-40-42-61-43-41-60-39-37-58-35-33-56-31-29-54-27-25-52-23-21-50-19-17-48-15-13-46-11-9-44/h44H,2-43H2,1H3", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3450688, "pref_name": "N'-BENZYLIDENE-1-PHENYL-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "YKJKMVYTFDUUIX-QQXSKIMKSA-N", "inchi": "InChI=1S/C25H18N4O/c30-25(29-26-16-17-9-3-1-4-10-17)22-15-20-19-13-7-8-14-21(19)27-24(20)23(28-22)18-11-5-2-6-12-18/h1-16,27H,(H,29,30)/b26-16-", "smiles": "O=C(N\\N=C/c1ccccc1)c2cc3c4ccccc4[nH]c3c(n2)c5ccccc5"}, {"compound_id": 3220618, "pref_name": "3,6,9,12,15,18-HEXAOXAHEPTACOSAN-1-OL", "inchikey": "LOSYGTFWYQKEFS-UHFFFAOYSA-N", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3205561, "pref_name": "4-(1-METHYL-1-PHENYLETHYL)PHENYL BENZOATE", "inchikey": "IKYNDBQJTHKDIL-UHFFFAOYSA-N", "inchi": "InChI=1/C22H20O2/c1-22(2,18-11-7-4-8-12-18)19-13-15-20(16-14-19)24-21(23)17-9-5-3-6-10-17/h3-16H,1-2H3", "smiles": "O=C(OC1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C)C=3C=CC=CC3"}, {"compound_id": 3230489, "pref_name": "TRIS(3-CHLOROPROPYL)PHOSPHATE", "inchikey": "WOURXYYHORRGQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18Cl3O4P/c10-4-1-7-14-17(13,15-8-2-5-11)16-9-3-6-12/h1-9H2", "smiles": "ClCCCOP(=O)(OCCCCl)OCCCCl"}, {"compound_id": 3196987, "pref_name": "2,7-BIS[2-(DIMETHYLAMINO)ETHOXY]-9H-FLUOREN-9-ONE DIHYDROCHLORIDE", "inchikey": "ZBEFNNLHCLQRQD-UHFFFAOYSA-N", "inchi": "InChI=1/C21H26N2O3.2ClH/c1-22(2)9-11-25-15-5-7-17-18-8-6-16(26-12-10-23(3)4)14-20(18)21(24)19(17)13-15;;/h5-8,13-14H,9-12H2,1-4H3;2*1H", "smiles": "Cl.Cl.O=C1C=2C=C(OCCN(C)C)C=CC2C3=CC=C(OCCN(C)C)C=C13"}, {"compound_id": 3451630, "pref_name": "4-PHENYL-[2-(4-METOXYBENZYLIDEN)-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "LSAMZGXRLBCTPS-WOJGMQOQSA-N", "inchi": "InChI=1S/C17H15N3OSe/c1-21-15-9-7-13(8-10-15)11-18-20-17-19-16(12-22-17)14-5-3-2-4-6-14/h2-12H,1H3,(H,19,20)/b18-11+", "smiles": "COc1ccc(\\C=N\\NC2=NC(=C[Se]2)c3ccccc3)cc1"}, {"compound_id": 3221775, "pref_name": "MAJORIDINE", "inchikey": "SGXOBVVNZTTYAF-YVTSKKODSA-N", "inchi": "InChI=1S/C23H28N2O3/c1-5-13-11-25-18-9-15(13)20-19(25)10-23(22(20)28-12(2)26)16-8-14(27-4)6-7-17(16)24(3)21(18)23/h5-8,15,18-22H,9-11H2,1-4H3/b13-5-/t15-,18-,19-,20?,21-,22?,23+/m0/s1", "smiles": "C/C=C1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@@]5([C@H]3N(C6=C5C=C(C=C6)OC)C)C4OC(=O)C"}, {"compound_id": 3435326, "pref_name": "(2,4-DICHLOROBENZYLIDENE)(2-FLUOROPHENYL)AMINE", "inchikey": "FZTFNMXEDDCICV-CAOOACKPSA-N", "inchi": "InChI=1S/C13H8Cl2FN/c14-10-6-5-9(11(15)7-10)8-17-13-4-2-1-3-12(13)16/h1-8H/b17-8+", "smiles": "Fc1ccccc1\\N=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3216227, "pref_name": "2-MERCAPTOETHYL HEPTANOATE", "inchikey": "RAQXZZCIQKGGNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2S/c1-2-3-4-5-6-9(10)11-7-8-12/h12H,2-8H2,1H3", "smiles": "CCCCCCC(=O)OCCS"}, {"compound_id": 3206930, "pref_name": "4-AMINO-5-(ETHANESULFONYL)-2-METHOXY-N-[(PYRROLIDIN-2-YL)METHYL]BENZENE-1-CARBOXIMIDIC ACID", "inchikey": "BEDJAYJKACGEHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3O4S/c1-3-23(20,21)14-7-11(13(22-2)8-12(14)16)15(19)18-9-10-5-4-6-17-10/h7-8,10,17H,3-6,9,16H2,1-2H3,(H,18,19)", "smiles": "S(=O)(c1c(N)cc(OC)c(C(NCC2NCCC2)=O)c1)(CC)=O"}, {"compound_id": 3449720, "pref_name": "(E)-METHYL 2-(2-((1-(2,4-DICHLORO-5-(METHYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "UQTSOJLIYUSORB-NCELDCMTSA-N", "inchi": "InChI=1S/C21H21Cl2N5O6S/c1-12-24-28(18-10-17(26-35(4,31)32)15(22)9-16(18)23)21(30)27(12)11-13-7-5-6-8-14(13)19(25-34-3)20(29)33-2/h5-10,26H,11H2,1-4H3/b25-19+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)C)c(Cl)cc3Cl)C"}, {"compound_id": 3214096, "pref_name": "2,2'-((9,10-DIHYDRO-4,8-DINITRO-9,10-DIOXO-1,5-ANTHRACENEDIYL)DIIMINO)BIS(2-OXOACETIC) ACID", "inchikey": "VQOBYYOBOWEHDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H8N4O12/c23-13-9-5(19-15(25)17(27)28)1-3-7(21(31)32)11(9)14(24)10-6(20-16(26)18(29)30)2-4-8(12(10)13)22(33)34/h1-4H,(H,19,25)(H,20,26)(H,27,28)(H,29,30)", "smiles": "OC(=O)C(=O)Nc1c2C(=O)c3c(ccc(NC(=O)C(=O)O)c3C(=O)c2c(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3238616, "pref_name": "PENTADECAFLUOROOCTYL CHLORIDE", "inchikey": "AQQBRCXWZZAFOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8ClF15O/c9-1(25)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O"}, {"compound_id": 3258897, "pref_name": "CINMETHYLIN", "inchikey": "QMTNOLKHSWIQBE-FGTMMUONSA-N", "inchi": "InChI=1/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/s2", "smiles": "CC(C)[C@]12CC[C@](C)(O1)[C@@H](C2)OCC1=C(C)C=CC=C1"}, {"compound_id": 3442582, "pref_name": "5-(3-CHLORO-PHENYL)-7-ETHYL-4,4-DIOXO-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "AONQRDYTGVOKPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O3S2/c1-2-15-11-7-20-8-12(11)21(18,19)16(13(15)17)10-5-3-4-9(14)6-10/h3-8H,2H2,1H3", "smiles": "CCN1C(=O)N(c2cccc(Cl)c2)S(=O)(=O)c3cscc13"}, {"compound_id": 3262377, "pref_name": "ETHANOL, 2-(2,4-DIAMINOPHENOXY)-, HYDROCHLORIDE (1:2)", "inchikey": "VXYWXJXCQSDNHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O2.2ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;;/h1-2,5,11H,3-4,9-10H2;2*1H", "smiles": "Cl.Cl.Nc1ccc(OCCO)c(N)c1"}, {"compound_id": 3431116, "pref_name": "5-[(6-METHYL-4-OXO-4H-CHROMEN-3-YL)METHYLENE]THIAZOLIDINE-2,4-DIONE ", "inchikey": "WPOCVLITZMUDQK-VZUCSPMQSA-N", "inchi": "InChI=1S/C14H9NO4S/c1-7-2-3-10-9(4-7)12(16)8(6-19-10)5-11-13(17)15-14(18)20-11/h2-6H,1H3,(H,15,17,18)/b11-5+", "smiles": "Cc1ccc2OC=C(\\C=C/3\\SC(=O)NC3=O)C(=O)c2c1"}, {"compound_id": 3197413, "pref_name": "6-AZACYTIDINE", "inchikey": "OZQDLJNDRVBCST-SHUUEZRQSA-N", "inchi": "InChI=1S/C8H12N4O5/c9-4-1-10-12(8(16)11-4)7-6(15)5(14)3(2-13)17-7/h1,3,5-7,13-15H,2H2,(H2,9,11,16)/t3-,5-,6-,7-/m1/s1", "smiles": "NC1=NC(=O)N(N=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"}, {"compound_id": 3457676, "pref_name": "1-(2,6-BIS(4-METHOXYPHENYL)-3-METHYLPIPERIDIN-4-YLIDENE)-2-(BENZOTHIAZOL-2-YL)HYDRAZINE", "inchikey": "IDTFECYXSLOCNS-JJKYIXSRSA-N", "inchi": "InChI=1S/C27H28N4O2S/c1-17-23(30-31-27-29-22-6-4-5-7-25(22)34-27)16-24(18-8-12-20(32-2)13-9-18)28-26(17)19-10-14-21(33-3)15-11-19/h4-15,17,24,26,28H,16H2,1-3H3,(H,29,31)/b30-23+", "smiles": "COc1ccc(cc1)C2C\\C(=N/Nc3nc4ccccc4s3)\\C(C)C(N2)c5ccc(OC)cc5"}, {"compound_id": 3249810, "pref_name": "FIPRONIL SULFONE", "inchikey": "LGHZJDKSVUTELU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2", "smiles": "NC1=C(C(=NN1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F"}, {"compound_id": 3445770, "pref_name": "(2-METHOXYPHENYL)(4-METHYL-3-PHENYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)METHANONE", "inchikey": "HMTHDQQLYSCVBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O2S/c1-13-12-19(17(21)15-10-6-7-11-16(15)22-2)18(23)20(13)14-8-4-3-5-9-14/h3-12H,1-2H3", "smiles": "COc1ccccc1C(=O)N2C=C(C)N(C2=S)c3ccccc3"}, {"compound_id": 3215502, "pref_name": "LAFLUNIMUS", "inchikey": "WBGXUEJYGSBWMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13F3N2O2/c1-8-6-10(4-5-12(8)15(16,17)18)20-14(22)11(7-19)13(21)9-2-3-9/h4-6,9,11H,2-3H2,1H3,(H,20,22)", "smiles": "Cc1cc(NC(/O)=C(C#N)/C(=O)C2CC2)ccc1C(F)(F)F"}, {"compound_id": 3427002, "pref_name": "(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-BIS(ACETYLOXY)-1,11-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-9-METHOXY-10,14,17,17-TETRAMETHYL-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "WBNVNVQLFOWVSZ-LRMJVJFHSA-N", "inchi": "InChI=1S/C48H55NO14/c1-26-32(61-44(56)37(52)36(29-17-11-8-12-18-29)49-42(54)30-19-13-9-14-20-30)24-48(57)41(62-43(55)31-21-15-10-16-22-31)39-46(6,40(53)38(60-27(2)50)35(26)45(48,4)5)33(58-7)23-34-47(39,25-59-34)63-28(3)51/h8-22,32-34,36-41,52-53,57H,23-25H2,1-7H3,(H,49,54)/t32-,33-,34+,36-,37+,38+,39-,40-,41-,46+,47-,48+/m0/s1", "smiles": "CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)[C@H](O)[C@]13C)C5(C)C)C"}, {"compound_id": 3431835, "pref_name": "1-PROPANETHIOL", "inchikey": "SUVIGLJNEAMWEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3", "smiles": "CCCS"}, {"compound_id": 3441162, "pref_name": "6-CHLORO-2-(THIOPHEN-2-YL)CHROMAN-4-ONE", "inchikey": "MFWLZXPSFZCCSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO2S/c14-8-3-4-11-9(6-8)10(15)7-12(16-11)13-2-1-5-17-13/h1-6,12H,7H2", "smiles": "Clc1ccc2OC(CC(=O)c2c1)c3cccs3"}, {"compound_id": 3432629, "pref_name": "DIAZOXON", "inchikey": "VBLJFQYCTRKKKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3", "smiles": "CCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C"}, {"compound_id": 3241230, "pref_name": "BENZOYL FLUORIDE, 3-(TRIFLUOROMETHYL)-", "inchikey": "LTHOSILCKUBBIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F4O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H", "smiles": "FC(=O)c1cccc(c1)C(F)(F)F"}, {"compound_id": 3458076, "pref_name": "N-(4-CHLORO-PHENYL)-4-(1H-INDOL-3-YLAZO)-BENZAMIDE", "inchikey": "APNVPJYOYFHKBN-QPLCGJKRSA-N", "inchi": "InChI=1S/C21H15ClN4O/c22-15-7-11-16(12-8-15)24-21(27)14-5-9-17(10-6-14)25-26-20-13-23-19-4-2-1-3-18(19)20/h1-13,23H,(H,24,27)/b26-25-", "smiles": "Clc1ccc(NC(=O)c2ccc(cc2)N=Nc3c[nH]c4ccccc34)cc1"}, {"compound_id": 3260748, "pref_name": "3,5,12-TRIHYDROXY-3-(HYDROXYACETYL)-6,11-DIOXO-1,2,3,4,6,11-HEXAHYDROTETRACEN-1-YL 3-AMINO-2,3,6-TRIDEOXYHEXOPYRANOSIDE", "inchikey": "XVXGYZFARCOVHS-BINOZUKVSA-N", "inchi": "InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3/t10-,14-,15-,17-,21+,26-/m0/s1", "smiles": "C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccccc5C4=O)O)(C(=O)CO)O)N)O"}, {"compound_id": 3426842, "pref_name": "(1-{(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-[2-(1-CARBOXYMETHYL-CYCLOPENTYL)-ACETOXYMETHYL]-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYL-ICOSAHYDRO-CYCLOPENTA[A]CHRYSEN-9-YLOXYCARBONYLMETHYL}-CYCLOPENTYL)-ACETIC ACID ", "inchikey": "UJWZZNBMOISQRI-GPJAZRQCSA-N", "inchi": "InChI=1S/C48H76O8/c1-31(2)32-14-23-48(30-55-39(53)28-46(26-37(49)50)17-8-9-18-46)25-24-44(6)33(41(32)48)12-13-35-43(5)21-16-36(42(3,4)34(43)15-22-45(35,44)7)56-40(54)29-47(27-38(51)52)19-10-11-20-47/h31-36,41H,8-30H2,1-7H3,(H,49,50)(H,51,52)/t32-,33+,34-,35+,36-,41+,43-,44+,45+,48+/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@]2(COC(=O)CC3(CC(=O)O)CCCC3)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)CC7(CC(=O)O)CCCC7)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]12"}, {"compound_id": 3235029, "pref_name": "FORMYLANTHRANILIC ACID", "inchikey": "LLLPDUXGHXIXIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)", "smiles": "OC(=O)c1ccccc1NC=O"}, {"compound_id": 3427821, "pref_name": "RAC-N3-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYL)-2,6-DIETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE ", "inchikey": "JEZMYAZTGNMODX-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H43N5O4/c1-3-30-33(35(38)43)32(26-16-18-29(19-17-26)42(45)46)34(31(4-2)40-30)36(44)39-22-11-23-41-24-20-37(21-25-41,27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-10,12-19,32,40H,3-4,11,20-25H2,1-2H3,(H2,38,43)(H,39,44)", "smiles": "CCC1=C(C(C(=C(CC)N1)C(=O)NCCCN2CCC(CC2)(c3ccccc3)c4ccccc4)c5ccc(cc5)[N+](=O)[O-])C(=O)N"}, {"compound_id": 3250515, "pref_name": "(1A,3A,4A,6A)-4,7,7-TRIMETHYLBICYCLO[4.1.0]HEPTAN-3-OL", "inchikey": "WHXOMZVLSNHION-HXFLIBJXSA-N", "inchi": "InChI=1/C10H18O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3", "smiles": "C[C@@H]1C[C@@H]2[C@H](C[C@@H]1O)C2(C)C"}, {"compound_id": 3216060, "pref_name": "2-BUTANONE OXIME", "inchikey": "WHIVNJATOVLWBW-UHFFFAOYSA-N", "smiles": "CCC(C)=NO"}, {"compound_id": 3451451, "pref_name": "N-BUTYL-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "BVZUIWMHOMXYLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3S/c1-2-3-10-15-14(18)17-11-9-13(16-17)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,15,18)", "smiles": "CCCCNC(=S)N1CCC(=N1)c2ccccc2"}, {"compound_id": 3219247, "pref_name": "4-(ISOBUTYL)-1-CYCLOHEXENE-1-ACETONITRILE", "inchikey": "YWBFGOAJOZBUED-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19N/c1-10(2)9-12-5-3-11(4-6-12)7-8-13/h3,10,12H,4-7,9H2,1-2H3", "smiles": "N#CCC1=CCC(CC1)CC(C)C"}, {"compound_id": 3241792, "pref_name": "DI-C6-4ALKYL SULFOSUCCINATE", "inchikey": "LUWLGZFHMAMKTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O7S/c1-3-5-7-8-10-20-13(15)11-12(22(17,18)19)14(16)21-9-6-4-2/h12H,3-11H2,1-2H3,(H,17,18,19)", "smiles": "O=C(CC(C(OCCCC)=O)([H])S(O)(=O)=O)OCCCCCC"}, {"compound_id": 3212064, "pref_name": "N-ACETYLNEURAMINOSYL(ALPHA2-6)LACTOSAMINE", "inchikey": "RPSBVJXBTXEJJG-LURNZOHQSA-N", "inchi": "InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1", "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O"}, {"compound_id": 3244351, "pref_name": "C.I. 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"InChI=1S/C26H24N4O3S/c1-2-16-34-26-29-28-23(19-8-4-3-5-9-19)30(26)17-18-12-14-20(15-13-18)27-24(31)21-10-6-7-11-22(21)25(32)33/h3-15H,2,16-17H2,1H3,(H,27,31)(H,32,33)", "smiles": "CCCSc1nnc(c2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3214719, "pref_name": "3,2':3',2'':4'',3'''-QUATERPYRIDINE", "inchikey": "SWWRILUGNLIYGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N4/c1-4-16(13-21-8-1)19-12-15(7-11-23-19)18-6-3-10-24-20(18)17-5-2-9-22-14-17/h1-14H", "smiles": "C1=CC(=CN=C1)C1=NC=CC(=C1)C1=C(N=CC=C1)C1=CN=CC=C1"}, {"compound_id": 3240573, "pref_name": "1-[4-CHLORO-3-[[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]-3-ISOOCTADECENYLPYRROLIDINE-2,5-DIONE", "inchikey": "GESORPIYJRUBLK-VQHVLOKHSA-N", "inchi": "InChI=1S/C37H46Cl4N4O3/c1-25(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26-20-34(46)44(37(26)48)28-18-19-29(39)32(23-28)42-33-24-35(47)45(43-33)36-30(40)21-27(38)22-31(36)41/h7,9,18-19,21-23,25-26H,3-6,8,10-17,20,24H2,1-2H3,(H,42,43)/b9-7+", "smiles": "CC(C)CCCCCCCCC/C=C/CCCCC1CC(=O)N(C1=O)c2ccc(Cl)c(NC3=NN(C(=O)C3)c4c(Cl)cc(Cl)cc4Cl)c2"}, {"compound_id": 3196318, "pref_name": "N-(TERT-BUTOXYCARBONYL)GLYCYL-4-NITRO-3-PHENYL-L-ALANYL-L-PROLINAMIDE", "inchikey": "LVXUNSXRMFZIGI-HOTGVXAUSA-N", "inchi": "InChI=1S/C21H29N5O7/c1-21(2,3)33-20(30)23-15(11-13-6-8-14(9-7-13)26(31)32)19(29)25-10-4-5-16(25)18(28)24-17(27)12-22/h6-9,15-16H,4-5,10-12,22H2,1-3H3,(H,23,30)(H,24,27,28)/t15-,16+/m0/s1", "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(cc1)[N+](=O)[O-])C(=O)N1CCCC1C(=O)NC(=O)CN"}, {"compound_id": 3211823, "pref_name": "NARCICLASINE", "inchikey": "LZAZURSABQIKGB-AEKGRLRDSA-N", "inchi": "InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1", "smiles": "O[C@H]1C=C2[C@@H](NC(=O)C3=C(O)C4=C(OCO4)C=C23)[C@H](O)[C@@H]1O"}, {"compound_id": 3257927, "pref_name": "PHENOL, DIPENTYL-, DIHYDROGEN PHOSPHATE", "inchikey": "RVQOXEIOIUDSFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27O4P/c1-3-5-7-10-14-11-9-13-16(20-21(17,18)19)15(14)12-8-6-4-2/h9,11,13H,3-8,10,12H2,1-2H3,(H2,17,18,19)", "smiles": "CCCCCc1c(CCCCC)c(OP(=O)(O)O)ccc1"}, {"compound_id": 3239522, "pref_name": "N,N-BIS(2-HYDROXYETHYL)HEXADECANAMIDE", "inchikey": "VJESJEJNMGVQLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)21(16-18-22)17-19-23/h22-23H,2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)N(CCO)CCO"}, {"compound_id": 3426947, "pref_name": "7-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-7H-CHROMENO[4,3-B]CHROMEN-6-ONE ", "inchikey": "OALUGYLIPAUKCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H14O6/c26-22-14-8-2-5-11-17(14)30-24(27)20(22)19-13-7-1-4-10-16(13)29-23-15-9-3-6-12-18(15)31-25(28)21(19)23/h1-12,19,26H", "smiles": "OC1=C(C2C3=C(Oc4ccccc24)c5ccccc5OC3=O)C(=O)Oc6ccccc16"}, {"compound_id": 3446270, "pref_name": "2-(4-(2-AMINO-6-(4-BROMOPHENYL)PYRIMIDIN-4-YL)PHENYL)-3,4-DIMETHYL-2,4-DIHYDROBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZINE5,5-DIOXIDE", "inchikey": "OTMGYJVYQSAWNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21BrN6O2S/c1-16-26-25(21-5-3-4-6-24(21)37(35,36)33(26)2)32-34(16)20-13-9-18(10-14-20)23-15-22(30-27(29)31-23)17-7-11-19(28)12-8-17/h3-15H,1-2H3,(H2,29,30,31)", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)c5cc(nc(N)n5)c6ccc(Br)cc6"}, {"compound_id": 3250134, "pref_name": "2,4-DICHLOROPHENETOLE", "inchikey": "AWPAAILWWGKSIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2O/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5H,2H2,1H3", "smiles": "CCOc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3439356, "pref_name": "4-(2-FURYLMETHYL)-5-METHYL-2-(PHENYLSULFONYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "RMQCQFVXKIHOGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O4S/c1-11-15-17(22(19,20)13-7-3-2-4-8-13)14(18)16(11)10-12-6-5-9-21-12/h2-9H,10H2,1H3", "smiles": "CC1=NN(C(=O)N1Cc2occc2)S(=O)(=O)c3ccccc3"}, {"compound_id": 3432701, "pref_name": "(6-METHYL-4-PHENYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)(PHENYL)METHANONE", "inchikey": "BDBZXKWADBGAHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2OS/c1-12-15(17(21)14-10-6-3-7-11-14)16(20-18(22)19-12)13-8-4-2-5-9-13/h2-11,16H,1H3,(H2,19,20,22)", "smiles": "CC1=C(C(NC(=S)N1)c2ccccc2)C(=O)c3ccccc3"}, {"compound_id": 3224465, "pref_name": "ETHYL 2-(4-ISOBUTYLPHENYL)PROPIONATE", "inchikey": "HXTFUVWJFLDLJP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O2/c1-5-17-15(16)12(4)14-8-6-13(7-9-14)10-11(2)3/h6-9,11-12H,5,10H2,1-4H3", "smiles": "O=C(OCC)C(C1=CC=C(C=C1)CC(C)C)C"}, {"compound_id": 3261538, "pref_name": "TIVICICLOVIR", "inchikey": "ANFNNSIOGODJDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)1-5(2-15)3-16/h4-5,15-16H,1-3H2,(H3,10,12,13,17)", "smiles": "NC1=NC(=O)c2ncn(CC(CO)CO)c2N1"}, {"compound_id": 3226693, "pref_name": "2-(1,1-DIMETHYL-2-PHENYLETHYL)-4,5-DIMETHYL-1,3-DIOXOLANE", "inchikey": "SLFGDPCCOZHKSS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O2/c1-11-12(2)17-14(16-11)15(3,4)10-13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3", "smiles": "O1C(OC(C)C1C)C(C)(C)CC=2C=CC=CC2"}, {"compound_id": 3222814, "pref_name": "TRIPOTASSIUM 4,5-DIHYDRO-4-[[2-METHOXY-5-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "FXDZTRRZZIKKMQ-UHFFFAOYSA-K", "inchi": "InChI=1/C19H18N4O13S3.3K/c1-35-15-7-6-13(37(27,28)9-8-36-39(32,33)34)10-14(15)20-21-16-17(19(25)26)22-23(18(16)24)11-2-4-12(5-3-11)38(29,30)31;;;/h2-7,10,16H,8-9H2,1H3,(H,25,26)(H,29,30,31)(H,32,33,34);;;/q;3*+1/p-3", "smiles": "[K+].[K+].[K+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC(=CC=C2OC)S(=O)(=O)CCOS(=O)(=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-]"}, {"compound_id": 3206624, "pref_name": "DIBENZYL(2-CHLOROETHYL)AMMONIUM CHLORIDE", "inchikey": "LZXCEBPGNFLHEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18ClN.ClH/c17-11-12-18(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16;/h1-10H,11-14H2;1H", "smiles": "[Cl-].ClCC[NH+](CC=1C=CC=CC1)CC=2C=CC=CC2"}, {"compound_id": 3458615, "pref_name": "12-METHYL-6H-BENZOTRIAZOLO[2,1-A]BENZOTRIAZOLE-5,12-DIIUM", "inchikey": "ZMNICSIMJSXCPI-UHFFFAOYSA-O", "inchi": "InChI=1S/C13H11N4/c1-15-12-8-4-5-9-13(12)16-14-10-6-2-3-7-11(10)17(15)16/h2-9H,1H3/q+1/p+1", "smiles": "C[n+]1c2ccccc2[n+]3[nH]c4ccccc4n13"}, {"compound_id": 3434647, "pref_name": "(13AS,14S)-N-BUTYL-3,6,7-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-AMINE", "inchikey": "LBCUMVZQBBHDTJ-WNCULLNHSA-N", "inchi": "InChI=1S/C27H34N2O3/c1-5-6-11-28-27-23-8-7-12-29(23)16-22-21-15-25(32-4)24(31-3)14-20(21)19-13-17(30-2)9-10-18(19)26(22)27/h9-10,13-15,23,27-28H,5-8,11-12,16H2,1-4H3/t23-,27+/m0/s1", "smiles": "CCCCN[C@@H]1[C@@H]2CCCN2Cc3c1c4ccc(OC)cc4c5cc(OC)c(OC)cc35"}, {"compound_id": 3208437, "pref_name": "1,3-PROPANEDIOL, 2,2-BIS(HYDROXYMETHYL)-, TETRA-C4-9 CARBOXYLATES", "inchikey": "YTACXTAHSWOPDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O11/c13-2-12(3-14,4-15)5-23-7(16)1-6(9(17)18)8(10(19)20)11(21)22/h6,8,13-15H,1-5H2,(H,17,18)(H,19,20)(H,21,22)", "smiles": "OCC(CO)(CO)COC(=O)CC(C(C(O)=O)C(O)=O)C(O)=O"}, {"compound_id": 3205130, "pref_name": "CLOROPERONE", "inchikey": "OCXLBOACUPDBRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClFNO2/c23-19-7-3-17(4-8-19)22(27)18-11-14-25(15-12-18)13-1-2-21(26)16-5-9-20(24)10-6-16/h3-10,18H,1-2,11-15H2", "smiles": "[H+].[Cl-].Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)C(=O)c3ccc(Cl)cc3"}, {"compound_id": 3431005, "pref_name": "SID102067 ", "inchikey": "WPHGNXFETYBHNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15H,9H2", "smiles": "Clc1ccc(cc1)C2CC(=O)c3ccccc3O2"}, {"compound_id": 3441898, "pref_name": "3-((4-TERT-BUTYLPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "WSHGGCFZQBHQCS-NXVVXOECSA-N", "inchi": "InChI=1S/C18H23NO3/c1-11(2)19-10-14(20)15(17(19)22)16(21)12-6-8-13(9-7-12)18(3,4)5/h6-9,11,21H,10H2,1-5H3/b16-15-", "smiles": "CC(C)N1CC(=O)\\C(=C(\\O)/c2ccc(cc2)C(C)(C)C)\\C1=O"}, {"compound_id": 3215771, "pref_name": "ADENINE 9-BETA-D-ARABINOFURANOSIDE", "inchikey": "OIRDTQYFTABQOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)", "smiles": "C1=NC3=C([N]1C2OC(CO)C(C2O)O)N=CN=C3N"}, {"compound_id": 3447135, "pref_name": "RS-TRANS-4-((4-CHLORO-N-ISOBUTYLPENT-2-ENAMIDO)METHYL)BENZOIC ACID", "inchikey": "VDBCIXIKGWZGCV-RUDMXATFSA-N", "inchi": "InChI=1S/C17H22ClNO3/c1-12(2)10-19(16(20)9-4-13(3)18)11-14-5-7-15(8-6-14)17(21)22/h4-9,12-13H,10-11H2,1-3H3,(H,21,22)/b9-4+", "smiles": "CC(C)CN(Cc1ccc(cc1)C(=O)O)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3445129, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 2-FLUORO-5-NITROBENZOATE", "inchikey": "QVJCKDIFKVQXRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11FN2O6/c18-14-6-5-10(20(24)25)9-13(14)17(23)26-8-7-19-15(21)11-3-1-2-4-12(11)16(19)22/h1-6,9H,7-8H2", "smiles": "[O-][N+](=O)c1ccc(F)c(c1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3436477, "pref_name": "2-(4-CHLORO-3-NITROPHENYL)-3-[4-(4-OXO-2-PHENYLQUINAZOLIN-3(4H)-YL)BENZOYL]-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "DNGPWFJFKAAQCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H16ClN5O4S2/c30-22-15-12-19(16-24(22)35(38)39)28-34(32-29(40)41-28)26(36)18-10-13-20(14-11-18)33-25(17-6-2-1-3-7-17)31-23-9-5-4-8-21(23)27(33)37/h1-16H", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)c2sc([S-])n[n+]2C(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccccc6"}, {"compound_id": 3218157, "pref_name": "3-[1,1'-BIPHENYL]-4-YL-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE", "inchikey": "AFIAHUCZUURHQW-UHFFFAOYSA-N", "inchi": "InChI=1/C22H18O/c23-22-15-20(14-19-8-4-5-9-21(19)22)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,20H,14-15H2", "smiles": "O=C1C=2C=CC=CC2CC(C=3C=CC(=CC3)C=4C=CC=CC4)C1"}, {"compound_id": 3211758, "pref_name": "INOSINE OXIME", "inchikey": "AYWLSJPWHMHFCS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N5O6/c16-6-4(21-10(18)7(6)17)1-20-15-3-13-5-8(14-19)11-2-12-9(5)15/h2-4,6-7,10,16-19H,1H2,(H,11,12,14)", "smiles": "ONC1=NC=NC2=C1N=CN2OCC3OC(O)C(O)C3O"}, {"compound_id": 3431972, "pref_name": "SID17411713 ", "inchikey": "IUJWAWAODSXWTI-DHZHZOJOSA-N", "inchi": "InChI=1S/C17H13F3O2/c1-22-14-9-6-13(7-10-14)16(21)11-8-12-4-2-3-5-15(12)17(18,19)20/h2-11H,1H3/b11-8+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccccc2C(F)(F)F"}, {"compound_id": 3225398, "pref_name": "SODIUM 1,4-BIS(1-METHYLHEPTYL) SULFOSUCCINATE", "inchikey": "HLLFAOOLQATURQ-UHFFFAOYNA-M", "inchi": "InChI=1S/C20H38O7S/c1-5-7-9-11-13-16(3)26-19(21)15-18(28(23,24)25)20(22)27-17(4)14-12-10-8-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)/t16-,17+,18-/m0/s1", "smiles": "[Na+].CCCCCCC(C)OC(=O)CC(C(=O)OC(C)CCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3432090, "pref_name": "SID17433866 ", "inchikey": "IUWLIROZKXRONA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13BrN2O2/c1-10(19)18-14(11-4-6-12(16)7-5-11)9-13(17-18)15-3-2-8-20-15/h2-8,14H,9H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(Br)cc2)c3occc3"}, {"compound_id": 3216670, "pref_name": "HEPTANE", "inchikey": "IMNFDUFMRHMDMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3", "smiles": "CCCCCCC"}, {"compound_id": 3201606, "pref_name": "(A,A,A-TRIFLUORO-4-TOLYL)ACETIC ACID", "inchikey": "HNORVZDAANCHAY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)", "smiles": "O=C(O)CC1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3453084, "pref_name": "2-HYDROXY-5-(2-(2-(M-TOLYLOXYMETHYL)PHENYL)THIAZOL-4-YL)BENZAMIDE", "inchikey": "JOTNTDMKUFDQCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2O3S/c1-15-5-4-7-18(11-15)29-13-17-6-2-3-8-19(17)24-26-21(14-30-24)16-9-10-22(27)20(12-16)23(25)28/h2-12,14,27H,13H2,1H3,(H2,25,28)", "smiles": "Cc1cccc(OCc2ccccc2c3nc(cs3)c4ccc(O)c(c4)C(=O)N)c1"}, {"compound_id": 3444613, "pref_name": "(Z)-1-(4-AMMONIUMHYDROCHLORIDE-2-BUTENYL)URACIL", "inchikey": "DYFZPRHSXZQESW-ODZAUARKSA-N", "inchi": "InChI=1S/C8H11N3O2.ClH/c9-4-1-2-5-11-6-3-7(12)10-8(11)13;/h1-3,6H,4-5,9H2,(H,10,12,13);1H/b2-1-;", "smiles": "Cl.NC\\C=C/CN1C=CC(=O)NC1=O"}, {"compound_id": 3451686, "pref_name": "3-CHLORO-4-(2-MERCAPTOQUINOLIN-3-YL)-1-(3-NITROPHENYL)AZETIDIN-2-ONE", "inchikey": "XMVQHNUPHYJXOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3O3S/c19-15-16(13-8-10-4-1-2-7-14(10)20-17(13)26)21(18(15)23)11-5-3-6-12(9-11)22(24)25/h1-9,15-16H,(H,20,26)", "smiles": "[O-][N+](=O)c1cccc(c1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3438202, "pref_name": "3-(4-CHLOROPHENYL)-5-(1-PHENYL-3-(THIOPHEN-2-YL)-1HPYRAZOL-4-YL)-N-P-TOLYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "BLAXVDDTTYXJGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24ClN5S2/c1-20-9-15-23(16-10-20)32-30(37)36-27(18-26(33-36)21-11-13-22(31)14-12-21)25-19-35(24-6-3-2-4-7-24)34-29(25)28-8-5-17-38-28/h2-17,19,27H,18H2,1H3,(H,32,37)", "smiles": "Cc1ccc(NC(=S)N2N=C(CC2c3cn(nc3c4cccs4)c5ccccc5)c6ccc(Cl)cc6)cc1"}, {"compound_id": 3257350, "pref_name": "P-(1-PYRROLIDINYL)PHENOL", "inchikey": "UUIJPHGPERPMIF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO/c12-10-5-3-9(4-6-10)11-7-1-2-8-11/h3-6,12H,1-2,7-8H2", "smiles": "OC1=CC=C(C=C1)N2CCCC2"}, {"compound_id": 3244442, "pref_name": "ISODECYL UNDECYL PHTHALATE", "inchikey": "YEENWFLPSQDAJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H48O4/c1-4-5-6-7-8-9-10-13-18-23-32-28(30)26-21-16-17-22-27(26)29(31)33-24-19-14-11-12-15-20-25(2)3/h16-17,21-22,25H,4-15,18-20,23-24H2,1-3H3", "smiles": "CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C"}, {"compound_id": 3198008, "pref_name": "HEPZIDINE", "inchikey": "MNIZCABHARMLFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9,18,21H,10-15H2,1H3", "smiles": "CN1CCC(CC1)OC2c3ccccc3CCc4ccccc24"}, {"compound_id": 3427702, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(3-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "DPFCLXCSWUMENA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N7O2/c1-3-4-12-25-30-34(21-8-7-9-22(17-21)36-2)27(35)33(25)18-19-13-15-20(16-14-19)23-10-5-6-11-24(23)26-28-31-32-29-26/h5-11,13-17H,3-4,12,18H2,1-2H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5cccc(OC)c5"}, {"compound_id": 3210496, "pref_name": "A-(ISOPROPYL)-&LT", "inchikey": "NFHXEHFWFFRUOY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O/c1-10(2)13(14)9-11(3)12-7-5-4-6-8-12/h10-14H,4-9H2,1-3H3", "smiles": "OC(CC(C)C1CCCCC1)C(C)C"}, {"compound_id": 3458311, "pref_name": "4-(4-(1H-IMIDAZOL-1-YL)PHENYL)-6-(4-FLUOROPHENYL)-PYRIMIDIN-2-AMINE", "inchikey": "VUAGHHMAXKPFGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14FN5/c20-15-5-1-13(2-6-15)17-11-18(24-19(21)23-17)14-3-7-16(8-4-14)25-10-9-22-12-25/h1-12H,(H2,21,23,24)", "smiles": "Nc1nc(cc(n1)c2ccc(cc2)n3ccnc3)c4ccc(F)cc4"}, {"compound_id": 3428410, "pref_name": "4-{2-BUTYL-5-[2,5-DIOXO-3-THIOPHEN-2-YLMETHYL-IMIDAZOLIDIN-(4E)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID ", "inchikey": "REEAQOCYIOBPQU-UDWIEESQSA-N", "inchi": "InChI=1S/C24H24N4O4S/c1-2-3-6-21-25-13-18(27(21)14-16-7-9-17(10-8-16)23(30)31)12-20-22(29)26-24(32)28(20)15-19-5-4-11-33-19/h4-5,7-13H,2-3,6,14-15H2,1H3,(H,30,31)(H,26,29,32)/b20-12+", "smiles": "CCCCc1ncc(\\C=C/2\\N(Cc3cccs3)C(=O)NC2=O)n1Cc4ccc(cc4)C(=O)O"}, {"compound_id": 3440686, "pref_name": "4-(5-(3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOL-5-YL)-4-METHYLTHIOPHEN-2-YL)CYCLOHEXYL 2-BROMO-2,2-DIFLUOROACETATE", "inchikey": "VOMOVHHSYQLWLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20BrClF3N3O2S/c1-11-10-16(12-6-8-13(9-7-12)32-21(31)22(23,26)27)33-18(11)20-28-19(29-30(20)2)17-14(24)4-3-5-15(17)25/h3-5,10,12-13H,6-9H2,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)C4CCC(CC4)OC(=O)C(F)(F)Br"}, {"compound_id": 3237573, "pref_name": "TRIAMMONIUM 5-[(3-CARBOXYLATO-4-HYDROXY-5-METHYLPHENYL)(3-CARBOXYLATO-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)METHYL]-2-HYDROXY-3-METHYLBENZOATE", "inchikey": "BLTURWBZQABFRH-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20O9.3H3N/c1-10-4-13(7-16(20(10)26)23(29)30)19(14-5-11(2)21(27)17(8-14)24(31)32)15-6-12(3)22(28)18(9-15)25(33)34;;;/h4-9,26-27H,1-3H3,(H,29,30)(H,31,32)(H,33,34);3*1H3", "smiles": "O=C([O-])C1=CC(C=C(C1=O)C)=C(C=2C=C(C(=O)[O-])C(O)=C(C2)C)C=3C=C(C(=O)[O-])C(O)=C(C3)C.[NH4+].[NH4+].[NH4+]"}, {"compound_id": 3446218, "pref_name": "P-ISOPROPYL-N6-BENZYLADENOSINE", "inchikey": "WEAPXEKZBCGKQJ-WVSUBDOOSA-N", "inchi": "InChI=1S/C20H25N5O4/c1-11(2)13-5-3-12(4-6-13)7-21-18-15-19(23-9-22-18)25(10-24-15)20-17(28)16(27)14(8-26)29-20/h3-6,9-11,14,16-17,20,26-28H,7-8H2,1-2H3,(H,21,22,23)/t14-,16-,17-,20-/m1/s1", "smiles": "CC(C)c1ccc(CNc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1"}, {"compound_id": 3244702, "pref_name": "1-BUTYLPIPERIDINE", "inchikey": "AXWLKJWVMMAXBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3", "smiles": "CCCCN1CCCCC1"}, {"compound_id": 3238877, "pref_name": "SULFISOXAZOLE ACETAL", "inchikey": "JFNWFXVFBDDWCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3", "smiles": "Cc1c(noc1N(C(=O)C)S(=O)(=O)c2ccc(cc2)N)C"}, {"compound_id": 3213703, "pref_name": "3-PROPENYLVERATROLE", "inchikey": "FVUIKLBBHVVLFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-4-6-9-7-5-8-10(12-2)11(9)13-3/h4-8H,1-3H3", "smiles": "O(C1=CC=CC(C=CC)=C1OC)C"}, {"compound_id": 3199921, "pref_name": "1-PIPERIDINECARBONYL CHLORIDE", "inchikey": "BIFDXOOJPDHKJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10ClNO/c7-6(9)8-4-2-1-3-5-8/h1-5H2", "smiles": "ClC(=O)N1CCCCC1"}, {"compound_id": 3196679, "pref_name": "PEROXYDICARBONIC ACID, DIETHYL ESTER", "inchikey": "CWINGZLCRSDKCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O6/c1-3-9-5(7)11-12-6(8)10-4-2/h3-4H2,1-2H3", "smiles": "CCOC(=O)OOC(=O)OCC"}, {"compound_id": 3255841, "pref_name": "BENZENAMINE, 4,5-DICHLORO-N-ETHYL-2-NITRO-", "inchikey": "IYHKPJYDDKJPLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2N2O2/c1-2-11-7-3-5(9)6(10)4-8(7)12(13)14/h3-4,11H,2H2,1H3", "smiles": "CCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]"}, {"compound_id": 3196436, "pref_name": "OCTAAMMONIUM [ETHANE-1,2-DIYLBIS[NITRILOBIS(METHYLENE)]]TETRAKISPHOSPHONATE", "inchikey": "NHICMYLKMWMRSW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H20N2O12P4.8H3N/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;;;;;;;;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);8*1H3", "smiles": "[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[O-]P(=O)([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-]"}, {"compound_id": 3193003, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4,4'-[1,2-ETHANEDIYLBIS[IMINOSULFONYL(6-METHOXY-3,1-PHENYLENE)AZO]]BIS[N-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-HYDROXY-", "inchikey": "YOLKTTLSAVGHGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H48Cl2N8O14S2/c1-73-43-17-15-31(23-41(43)61-63-49-33-13-9-7-11-29(33)21-35(51(49)65)53(67)59-39-25-37(55)45(75-3)27-47(39)77-5)79(69,70)57-19-20-58-80(71,72)32-16-18-44(74-2)42(24-32)62-64-50-34-14-10-8-12-30(34)22-36(52(50)66)54(68)60-40-26-38(56)46(76-4)28-48(40)78-6/h7-18,21-28,57-58,65-66H,19-20H2,1-6H3,(H,59,67)(H,60,68)/b63-61+,64-62+", "smiles": "COc1cc(OC)c(Cl)cc1NC(=O)c1c(O)c(N=Nc2c(OC)ccc(c2)S(=O)(=O)NCCNS(=O)(=O)c2cc(N=Nc3c4ccccc4cc(C(=O)Nc4cc(Cl)c(OC)cc4OC)c3O)c(OC)cc2)c2ccccc2c1"}, {"compound_id": 3451764, "pref_name": "ETHYL 2-(3-(1,3-DIOXOISOINDOLIN-2-YLAMINO)-2-FORMYL-4-OXOAZETIDIN-1-YL)-3-PHENYLPROPANOATE", "inchikey": "GXWYGSHMALEUBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O6/c1-2-32-23(31)17(12-14-8-4-3-5-9-14)25-18(13-27)19(22(25)30)24-26-20(28)15-10-6-7-11-16(15)21(26)29/h3-11,13,17-19,24H,2,12H2,1H3", "smiles": "CCOC(=O)C(Cc1ccccc1)N2C(C=O)C(NN3C(=O)c4ccccc4C3=O)C2=O"}, {"compound_id": 3210609, "pref_name": "3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUORO-N-(2-HYDROXYETHYL)-N-METHYL-1-OCTANESULFONAMIDE", "inchikey": "PYEYQMPFVPJZMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12F13NO3S/c1-25(3-4-26)29(27,28)5-2-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h26H,2-5H2,1H3", "smiles": "CN(CCO)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3243592, "pref_name": "2-METHYLPENTANEDIAMINE", "inchikey": "JZUHIOJYCPIVLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2/c1-6(5-8)3-2-4-7/h6H,2-5,7-8H2,1H3", "smiles": "CC(CN)CCCN"}, {"compound_id": 3237564, "pref_name": "TIAZURIL", "inchikey": "YLEMUUWGEWKCGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O2S/c1-10-7-13(21-17(23)20-15(22)9-19-21)8-11(2)16(10)24-14-5-3-12(18)4-6-14/h3-9H,1-2H3,(H,20,22,23)", "smiles": "Cc1cc(cc(C)c1Sc2ccc(Cl)cc2)N3N=CC(=O)NC3=O"}, {"compound_id": 3448792, "pref_name": "1-BENZYL-3-((2-(BENZYLOXYMETHYL)-2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "VGVJQUDHKULQQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31NO5/c31-28(25-12-7-15-30(29(25)32)17-21-8-3-1-4-9-21)23-13-14-26-27(16-23)34-20-24(35-26)19-33-18-22-10-5-2-6-11-22/h1-6,8-11,13-14,16,24-25,28,31H,7,12,15,17-20H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccc4OC(COCc5ccccc5)COc4c3"}, {"compound_id": 3244432, "pref_name": "4-HYDROXY-3-[(4-METHOXY-2-SULPHOPHENYL)AZO]-6-(METHYLAMINO)NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "XHHWJFFOFMYBHG-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17N3O8S2/c1-19-11-4-3-10-7-16(31(26,27)28)17(18(22)13(10)8-11)21-20-14-6-5-12(29-2)9-15(14)30(23,24)25/h3-9,19,22H,1-2H3,(H,23,24,25)(H,26,27,28)", "smiles": "O=S(=O)(O)C1=CC(OC)=CC=C1N=NC=2C(O)=C3C=C(C=CC3=CC2S(=O)(=O)O)NC"}, {"compound_id": 3449268, "pref_name": "4-(4-CHLORO-3-FLUOROPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "NJPOIDHXDDZRMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClF3NO/c16-9-5-4-8(6-12(9)19)13-7-21-15(20-13)14-10(17)2-1-3-11(14)18/h1-6,13H,7H2", "smiles": "Fc1cccc(F)c1C2=NC(CO2)c3ccc(Cl)c(F)c3"}, {"compound_id": 3435601, "pref_name": "(E)-2-(2-((3-(3,4-DIMETHYLPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "CIEQSCGJOSYVMZ-XTCLZLMSSA-N", "inchi": "InChI=1S/C23H26N4O3/c1-15-10-11-17(12-16(15)2)20-13-21(27(4)25-20)30-14-18-8-6-7-9-19(18)22(26-29-5)23(28)24-3/h6-13H,14H2,1-5H3,(H,24,28)/b26-22+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(nn2C)c3ccc(C)c(C)c3"}, {"compound_id": 3227080, "pref_name": "5-FLUOROINDOLE-2-CARBOXYLIC ACID", "inchikey": "WTXBRZCVLDTWLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)", "smiles": "C1=CC2=C(C=C1F)C=C(N2)C(=O)O"}, {"compound_id": 3442472, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDIN-5-OL", "inchikey": "AQULSWJRPXIJCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN4O3/c14-11-3-1-9(7-15-11)8-16-5-6-17-12(19)4-2-10(13(16)17)18(20)21/h1,3,7,12,19H,2,4-6,8H2", "smiles": "OC1CCC(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3460705, "pref_name": "4-(4-(2-(4-(3-METHOXYQUINOXALIN-2-YL)PIPERAZIN-1-YL)ETHYL)PHENYL)-2,5-DIMETHYLTHIAZOLE", "inchikey": "KWTRSCHNWLKXOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N5OS/c1-18-24(27-19(2)33-18)21-10-8-20(9-11-21)12-13-30-14-16-31(17-15-30)25-26(32-3)29-23-7-5-4-6-22(23)28-25/h4-11H,12-17H2,1-3H3", "smiles": "COc1nc2ccccc2nc1N3CCN(CCc4ccc(cc4)c5nc(C)sc5C)CC3"}, {"compound_id": 3122905, "pref_name": "NAVTEMADLIN", "inchikey": "DRLCSJFKKILATL-YWCVFVGNSA-N", "inchi": "InChI=1S/C28H35Cl2NO5S/c1-17(2)24(16-37(35,36)18(3)4)31-26(19-9-11-21(29)12-10-19)23(20-7-6-8-22(30)13-20)14-28(5,27(31)34)15-25(32)33/h6-13,17-18,23-24,26H,14-16H2,1-5H3,(H,32,33)/t23-,24-,26-,28-/m1/s1", "smiles": "CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1"}, {"compound_id": 3207924, "pref_name": "4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL (E)-9-OCTADECENOATE", "inchikey": "NKQFKJYKCVDLPT-ZHACJKMWSA-N", "inchi": "InChI=1/C28H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24/h10-11,19-22H,3-9,12-18H2,1-2H3", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)Oc1ccc2C(=CC(=O)Oc2c1)C"}, {"compound_id": 3258509, "pref_name": "DIBENZYL SULPHIDE", "inchikey": "LUFPJJNWMYZRQE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2", "smiles": "S(CC=1C=CC=CC1)CC=2C=CC=CC2"}, {"compound_id": 3230130, "pref_name": "PENTYL 3-METHYL-2-BUTENOATE", "inchikey": "NMUKAHSPJUKENF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-4-5-6-7-12-10(11)8-9(2)3/h8H,4-7H2,1-3H3", "smiles": "CCCCCOC(=O)C=C(C)C"}, {"compound_id": 3248177, "pref_name": "6-METHOXYFLAVONE", "inchikey": "XZQLSABETMKIGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-18-12-7-8-15-13(9-12)14(17)10-16(19-15)11-5-3-2-4-6-11/h2-10H,1H3", "smiles": "COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3"}, {"compound_id": 3233717, "pref_name": "DIACETYLVERRUCAROL", "inchikey": "CVJVDRZXGYXIET-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-8-14(24-13(3)21)17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3", "smiles": "CC(=O)OCC12CCC(C)=CC1OC1CC(OC(C)=O)C2(C)C11CO1"}, {"compound_id": 3233024, "pref_name": "2-PHENOXY-1-(2-PHENOXYETHOXY)ETHANOL", "inchikey": "HXLDACPZFFAQJP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18O4/c17-16(13-20-15-9-5-2-6-10-15)19-12-11-18-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2", "smiles": "OC(OCCOC=1C=CC=CC1)COC=2C=CC=CC2"}, {"compound_id": 3204721, "pref_name": "[R-(R*,S*)]-A-[1-[(2-HYDROXYETHYL)METHYLAMINO]ETHYL]BENZYL ALCOHOL HYDROCHLORIDE", "inchikey": "DZUDAROQGILUTD-JQWIXIFHSA-N", "inchi": "InChI=1S/C12H19NO2/c1-10(13(2)8-9-14)12(15)11-6-4-3-5-7-11/h3-7,10,12,14-15H,8-9H2,1-2H3/t10-,12-/m0/s1", "smiles": "[Cl-].C[C@@H]([C@H](O)c1ccccc1)N(C)CCO.[H+]"}, {"compound_id": 2127260, "pref_name": "LUMIRACOXIB", "inchikey": "KHPKQFYUPIUARC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)", "smiles": "Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1"}, {"compound_id": 2323961, "pref_name": "AVACOPAN", "inchikey": "PUKBOVABABRILL-YZNIXAGQSA-N", "inchi": "InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1", "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F"}, {"compound_id": 3227948, "pref_name": "1-(4-HYDROXY-3-METHOXYPHENYL)NONAN-3-ONE", "inchikey": "CLNNPXNIUKIPIP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O3/c1-3-4-5-6-7-14(17)10-8-13-9-11-15(18)16(12-13)19-2/h9,11-12,18H,3-8,10H2,1-2H3", "smiles": "O=C(CCC1=CC=C(O)C(OC)=C1)CCCCCC"}, {"compound_id": 2319357, "pref_name": "TRIDECANOATE", "inchikey": "SZHOJFHSIKHZHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)", "smiles": "CCCCCCCCCCCCC(=O)O"}, {"compound_id": 3206522, "pref_name": "TERT-BUTYL 4-(6-AMINOPYRIDIN-3-YL)PIPERAZINE-1-CARBOXYLATE", "inchikey": "RMULRXHUNOVPEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3,(H2,15,16)", "smiles": "CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(N)nc1"}, {"compound_id": 3240914, "pref_name": "2,4,6-TRIBROMO-M-CRESOL", "inchikey": "QKHROXOPRBWBDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3", "smiles": "Cc1c(Br)c(O)c(Br)cc1Br"}, {"compound_id": 3432329, "pref_name": "PENEM-1", "inchikey": "PIQJFYXOGLAPEL-GPWUBDCCSA-N", "inchi": "InChI=1S/C12H9N3O3S2/c16-10-8(11-15(10)9(4-20-11)12(17)18)2-6-1-7-3-19-5-14(7)13-6/h1-2,4,11H,3,5H2,(H,17,18)/b8-2-/t11-/m1/s1", "smiles": "OC(=O)C1=CS[C@H]2N1C(=O)/C/2=C/c3cc4CSCn4n3"}, {"compound_id": 3200022, "pref_name": "METHYL L-THREONINATE", "inchikey": "TVHCXXXXQNWQLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO3/c1-3(7)4(6)5(8)9-2/h3-4,7H,6H2,1-2H3", "smiles": "COC(=O)C(N)C(C)O"}, {"compound_id": 3450103, "pref_name": "ARALIA-SAPONIN V", "inchikey": "MROYUZKXUGPCPD-WEHHMEJFSA-N", "inchi": "InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-41(68)38(65)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-43(76-45-40(67)37(64)33(60)26(20-56)71-45)42(35(62)28(22-58)73-47)75-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-68H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43+,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O"}, {"compound_id": 3248030, "pref_name": "2,6-DI-TERT-BUTYL-4-OCTYLPHENOL", "inchikey": "NICMVXRQHWVBAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O/c1-8-9-10-11-12-13-14-17-15-18(21(2,3)4)20(23)19(16-17)22(5,6)7/h15-16,23H,8-14H2,1-7H3", "smiles": "CCCCCCCCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3219336, "pref_name": "DISODIUM 8-(PHENYLAMINO)-5-[[4-(PHENYLAZO)-7-SULPHONATO-1-NAPHTHYL]AZO]NAPHTHALENESULPHONATE", "inchikey": "CEEVGWJZICQAEK-UHFFFAOYSA-L", "inchi": "InChI=1/C32H23N5O6S2.2Na/c38-44(39,40)23-14-15-24-26(20-23)29(17-16-27(24)35-34-22-10-5-2-6-11-22)37-36-28-18-19-30(33-21-8-3-1-4-9-21)32-25(28)12-7-13-31(32)45(41,42)43;;/h1-20,33H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC=3C=CC=CC3)=CC=C(N=NC=4C=CC(NC=5C=CC=CC5)=C6C4C=CC=C6S(=O)(=O)[O-])C2C1"}, {"compound_id": 2318906, "pref_name": "RETASPIMYCIN", "inchikey": "OAKGNIRUXAZDQF-TXHRRWQRSA-N", "inchi": "InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1", "smiles": "C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\\C=C(/C)C(=O)N2"}, {"compound_id": 3433736, "pref_name": "(E)-OCT-2-EN-1-OL", "inchikey": "AYQPVPFZWIQERS-VOTSOKGWSA-N", "inchi": "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+", "smiles": "CCCCC\\C=C\\CO"}, {"compound_id": 3220660, "pref_name": "2-ACETYLAMINOFLUORENE", "inchikey": "CZIHNRWJTSTCEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)", "smiles": "CC(=O)Nc1ccc-2c(Cc3ccccc-23)c1"}, {"compound_id": 3439434, "pref_name": "2-(1-NAPHTHYLOXY)-1-PIPERIDINO-1-ETHANONE", "inchikey": "WUUIMFXTYQIXCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO2/c19-17(18-11-4-1-5-12-18)13-20-16-10-6-8-14-7-2-3-9-15(14)16/h2-3,6-10H,1,4-5,11-13H2", "smiles": "O=C(COc1cccc2ccccc12)N3CCCCC3"}, {"compound_id": 3458522, "pref_name": "(3-BROMO-PROPYL)-(5,6-DICHLORO-BENZOTHIAZOL-2-YL)-AMINE", "inchikey": "KMMKPIILMPZPAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9BrCl2N2S/c11-2-1-3-14-10-15-8-4-6(12)7(13)5-9(8)16-10/h4-5H,1-3H2,(H,14,15)", "smiles": "Clc1cc2nc(NCCCBr)sc2cc1Cl"}, {"compound_id": 3226170, "pref_name": "TRISODIUM 4-HYDROXY-5-[[5-SULPHONATO-4-[(P-TOLYL)AMINO]NAPHTHYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "ZOKXMSGXPKIEIL-UHFFFAOYSA-K", "inchi": "InChI=1/C27H21N3O10S3.3Na/c1-15-5-7-17(8-6-15)28-22-10-9-21(20-3-2-4-25(27(20)22)43(38,39)40)29-30-23-13-18(41(32,33)34)11-16-12-19(42(35,36)37)14-24(31)26(16)23;;;/h2-14,28,31H,1H3,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C2=C(N=NC=3C=CC(NC4=CC=C(C=C4)C)=C5C3C=CC=C5S(=O)(=O)[O-])C=C(C=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 3224324, "pref_name": "DECANEDIOIC ACID, BIS(2-METHOXYETHYL) ESTER", "inchikey": "JGDURTCBAJOZDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O6/c1-19-11-13-21-15(17)9-7-5-3-4-6-8-10-16(18)22-14-12-20-2/h3-14H2,1-2H3", "smiles": "COCCOC(=O)CCCCCCCCC(=O)OCCOC"}, {"compound_id": 3212519, "pref_name": "3-BROMOPYRIDINE", "inchikey": "NYPYPOZNGOXYSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H", "smiles": "Brc1cccnc1"}, {"compound_id": 2320835, "pref_name": "RONICICLIB", "inchikey": "UELYDGOOJPRWGF-MFOHZAOFSA-N", "inchi": "InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29?/m1/s1", "smiles": "C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F"}, {"compound_id": 3200725, "pref_name": "TOLIPROLOL", "inchikey": "NXQMNKUGGYNLBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3", "smiles": "Cc1cccc(c1)OCC(CNC(C)C)O"}, {"compound_id": 3448724, "pref_name": "4-ISOPROPYL-1,2-DITHIOLANE", "inchikey": "XDYLLDOGPBBCFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12S2/c1-5(2)6-3-7-8-4-6/h5-6H,3-4H2,1-2H3", "smiles": "CC(C)C1CSSC1"}, {"compound_id": 3428256, "pref_name": "2,5-BIS-AZIRIDIN-1-YL-3-CHLORO-6-METHYL-[1,4]BENZOQUINONE ", "inchikey": "FUMZQHHOCNWTNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN2O2/c1-6-8(13-2-3-13)11(16)7(12)9(10(6)15)14-4-5-14/h2-5H2,1H3", "smiles": "CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)Cl"}, {"compound_id": 3222713, "pref_name": "VAT BLUE 20", "inchikey": "YKSGNOMLAIJTLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-22-12-10-20-18-6-2-4-8-26(18)34(36)28-16-14-24(30(22)32(20)28)23-13-15-27(33)31(19)29(21)23/h1-16H", "smiles": "O=C1c2ccccc2c2ccc3c4c5c(ccc6C(=O)c7c(cccc7)c(cc4)c56)c4ccc1c2c34"}, {"compound_id": 3197514, "pref_name": "ALMECILLIN", "inchikey": "QULKGELYPOJSLP-WCABBAIRSA-N", "inchi": "InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CSCC=C)C(=O)O)C"}, {"compound_id": 3208250, "pref_name": "BENZAMIDE, 2,6-DIFLUORO-", "inchikey": "AVRQBXVUUXHRMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5F2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)", "smiles": "NC(=O)c1c(F)cccc1F"}, {"compound_id": 3460958, "pref_name": "REDUCED LANTADENE B", "inchikey": "NXAHGOGSOIHHRJ-KLTBDXOYSA-N", "inchi": "InChI=1S/C35H54O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-27,36H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,26-,27+,32-,33+,34+,35-/m0/s1", "smiles": "CC(=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O)C"}, {"compound_id": 3240123, "pref_name": "(8S-CIS)-8-ACETYL-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-10-[[2,3,6-TRIDEOXY-3-[(TRIFLUOROACETYL)AMINO]-A-L-ARABINO-HEXOPYRANOSYL]OXY]NAPHTHACENE-5,12-DIONE", "inchikey": "VOASREXNXKOKBP-VMPUWYRSSA-N", "inchi": "InChI=1/C29H28F3NO11/c1-10-22(35)14(33-27(40)29(30,31)32)7-17(43-10)44-16-9-28(41,11(2)34)8-13-19(16)26(39)21-20(24(13)37)23(36)12-5-4-6-15(42-3)18(12)25(21)38/h4-6,10,14,16-17,22,35,37,39,41H,7-9H2,1-3H3,(H,33,40)", "smiles": "O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)C)CC4OC5OC(C)C(O)C(NC(=O)C(F)(F)F)C5"}, {"compound_id": 3452688, "pref_name": "2-(4-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBONYL)BENZOYLOXY)ETHYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE", "inchikey": "ROZKKHSYGPYHLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H53NO6/c1-29-26-37-39(47(8,9)23-22-45(37,4)5)28-35(29)40(49)30-10-14-32(15-11-30)42(51)53-24-25-54-43(52)33-16-12-31(13-17-33)41(50)48-34-18-19-36-38(27-34)46(6,7)21-20-44(36,2)3/h10-19,26-28H,20-25H2,1-9H3,(H,48,50)", "smiles": "Cc1cc2c(cc1C(=O)c3ccc(cc3)C(=O)OCCOC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C"}, {"compound_id": 3252145, "pref_name": "(Z)-1-BROMOOCTADEC-9-ENE", "inchikey": "RRQWVJIFKFIUJU-KTKRTIGZSA-N", "inchi": "InChI=1/C18H35Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-18H2,1H3", "smiles": "BrCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3254820, "pref_name": "2H-AZEPIN-2-ONE, 1-(3-AMINOPROPYL)HEXAHYDRO-", "inchikey": "IZYZHQOYVLYGRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O/c10-6-4-8-11-7-3-1-2-5-9(11)12/h1-8,10H2", "smiles": "NCCCN1CCCCCC1=O"}, {"compound_id": 2124573, "pref_name": "MEFLOQUINE HYDROCHLORIDE", "inchikey": "WESWYMRNZNDGBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F6N2O.ClH/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11;/h3-5,8,12,15,24,26H,1-2,6-7H2;1H", "smiles": "Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1"}, {"compound_id": 3230287, "pref_name": "2,2\u2032,3,3\u2032,4,4\u2032,5,5\u2032,6-NONABROMODIPHENYL ETHER (BDE 206)", "inchikey": "CYRHBNRLQMLULE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HBr9O/c13-2-1-3(5(15)6(16)4(2)14)22-12-10(20)8(18)7(17)9(19)11(12)21/h1H", "smiles": "Brc1cc(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br"}, {"compound_id": 2319530, "pref_name": "BEDORADRINE SULFATE", "inchikey": "VPCOODFYDJWLHD-YMZXMBPUSA-N", "inchi": "InChI=1S/2C24H32N2O5.H2O4S/c2*1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27;1-5(2,3)4/h2*4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3;(H2,1,2,3,4)/t2*20-,23-;/m00./s1", "smiles": "CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2.CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2.O=S(=O)(O)O"}, {"compound_id": 3454459, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANOHEXANAMIDE", "inchikey": "ZTRBPIWLPGPGAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN2O/c1-3-4-5-13(10-17)15(19)18-11(2)12-6-8-14(16)9-7-12/h6-9,11,13H,3-5H2,1-2H3,(H,18,19)", "smiles": "CCCCC(C#N)C(=O)NC(C)c1ccc(Cl)cc1"}, {"compound_id": 3439254, "pref_name": "(Z)-3-(1H-BENZO[D]IMIDAZOL-2-YLIMINO)INDOLIN-2-ONE", "inchikey": "ACEMRBROIFPFKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N4O/c20-14-13(9-5-1-2-6-10(9)16-14)19-15-17-11-7-3-4-8-12(11)18-15/h1-8H,(H2,16,17,18,19,20)", "smiles": "O=C1Nc2ccccc2/C/1=N/c3nc4ccccc4[nH]3"}, {"compound_id": 3200625, "pref_name": "2-NAPHTHYL-\u00df-D-GALACTOPYRANOSIDE", "inchikey": "YNMKFUOCBICEJF-LYYZXLFJSA-N", "inchi": "InChI=1/C16H17O6/c17-8-12-13(18)14(19)15(16(20)22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-19H,8H2/q-1", "smiles": "[O-]C1OC(CO)C(O)C(O)C1OC2=CC=CC=3C=CC=CC23"}, {"compound_id": 3241460, "pref_name": "2-AMINO-3,4,6-TRICHLOROPHENOL", "inchikey": "QQDKXJSYZGJGKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4Cl3NO/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H,10H2", "smiles": "ClC=1C=C(Cl)C(O)=C(N)C1Cl"}, {"compound_id": 3443721, "pref_name": "2-(5-CHLOROBENZO[D]OXAZOL-2-YL)-3-(4-METHOXYPHENYL)ACRYLONITRILE", "inchikey": "FFVNWFNKDAWCFF-XYOKQWHBSA-N", "inchi": "InChI=1S/C17H11ClN2O2/c1-21-14-5-2-11(3-6-14)8-12(10-19)17-20-15-9-13(18)4-7-16(15)22-17/h2-9H,1H3/b12-8+", "smiles": "COc1ccc(\\C=C(/C#N)\\c2oc3ccc(Cl)cc3n2)cc1"}, {"compound_id": 3210410, "pref_name": "CYCLOPROPANECARBOXAMIDE", "inchikey": "AIMMVWOEOZMVMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)", "smiles": "NC(=O)C1CC1"}, {"compound_id": 3260296, "pref_name": "BENZYL PROPANOATE", "inchikey": "VHOMAPWVLKRQAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "smiles": "CCC(=O)OCc1ccccc1"}, {"compound_id": 3453098, "pref_name": "4-(4-NITROPHENYL)-2-[(4-CHLOROPHENOXYMETHYL)PHENYL]-[1,3]-THIAZOLE", "inchikey": "IVRWWMFAAQUKHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15ClN2O3S/c23-17-7-11-19(12-8-17)28-13-16-3-1-2-4-20(16)22-24-21(14-29-22)15-5-9-18(10-6-15)25(26)27/h1-12,14H,13H2", "smiles": "[O-][N+](=O)c1ccc(cc1)c2csc(n2)c3ccccc3COc4ccc(Cl)cc4"}, {"compound_id": 3222962, "pref_name": "2-HEPTENE, 6,6-DIMETHOXY-2-METHYL-", "inchikey": "GCBQWUQBDZJZLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-9(2)7-6-8-10(3,11-4)12-5/h7H,6,8H2,1-5H3", "smiles": "COC(C)(CCC=C(C)C)OC"}, {"compound_id": 3210623, "pref_name": "P-METHOXYMETHAMPHETAMINE, R-(-)-", "inchikey": "UGFMBZYKVQSQFX-SECBINFHSA-N", "inchi": "InChI=1S/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3/t9-/m1/s1", "smiles": "C[C@H](Cc1ccc(cc1)OC)NC"}, {"compound_id": 3194720, "pref_name": "HEMIBREVETOXIN B", "inchikey": "HINDCSLBLBWIIV-HWFPZXRZSA-N", "inchi": "InChI=1/C28H42O7/c1-5-6-7-8-9-24-27(3,31)12-10-21-22(33-24)11-13-28(4)25(34-21)16-23-26(35-28)20(30)15-19(32-23)14-18(2)17-29/h5-7,17,19-26,30-31H,1-2,8-16H2,3-4H3/b7-6-/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28-/s2", "smiles": "[H][C@@]12C[C@]3([H])O[C@]4([H])CC[C@](C)(O)[C@@H](CCC=C/C=C)O[C@@]4([H])CC[C@@]3(C)O[C@@]1([H])[C@@H](O)C[C@@H](CC(=C)C=O)O2"}, {"compound_id": 3459975, "pref_name": "CIS-1-(4-METHOXYPHENYL)-4-(4-(METHYLSULFONYL)PHENYL)-3-PHENOXYAZETIDIN-2-ONE", "inchikey": "GIPJJKDAYCSIOL-YADHBBJMSA-N", "inchi": "InChI=1S/C23H21NO5S/c1-28-18-12-10-17(11-13-18)24-21(16-8-14-20(15-9-16)30(2,26)27)22(23(24)25)29-19-6-4-3-5-7-19/h3-15,21-22H,1-2H3/t21-,22+/m1/s1", "smiles": "COc1ccc(cc1)N2[C@@H]([C@H](Oc3ccccc3)C2=O)c4ccc(cc4)S(=O)(=O)C"}, {"compound_id": 3233057, "pref_name": "BENZOIC ACID, TRIDECYL ESTER", "inchikey": "PHXPEXIJLNFIBR-UHFFFAOYSA-N", "smiles": "O=C(OCCCCCCCCCCCCC)C1=CC=CC=C1"}, {"compound_id": 3450234, "pref_name": "5-CHLORO-2-(3-CHLORO-2,4,5-TRIFLUOROPHENYL)BENZO[D]OXAZOLE", "inchikey": "IDMCGPNUCJMIKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4Cl2F3NO/c14-5-1-2-9-8(3-5)19-13(20-9)6-4-7(16)12(18)10(15)11(6)17/h1-4H", "smiles": "Fc1cc(c(F)c(Cl)c1F)c2oc3ccc(Cl)cc3n2"}, {"compound_id": 3247531, "pref_name": "ETHYL 2-BROMODECANOATE", "inchikey": "IOOXHTJCOQWOJW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23BrO2/c1-3-5-6-7-8-9-10-11(13)12(14)15-4-2/h11H,3-10H2,1-2H3", "smiles": "O=C(OCC)C(Br)CCCCCCCC"}, {"compound_id": 3223004, "pref_name": "DIPHENYLMERCURY", "inchikey": "HWMTUNCVVYPZHZ-UHFFFAOYSA-N", "inchi": "InChI=1/2C6H5.Hg/c2*1-2-4-6-5-3-1;/h2*1-5H;/rC12H10Hg/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H", "smiles": "[Hg](c1ccccc1)c2ccccc2"}, {"compound_id": 3261195, "pref_name": "AMINOTRIMETHYLENE PHOSPHONIC ACID", "inchikey": "YDONNITUKPKTIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)", "smiles": "OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O"}, {"compound_id": 3444804, "pref_name": "5-(((2-(1H-INDOL-3-YL)ETHYL)(BENZYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "YQOGDZOKCCTCBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N2O2/c1-29-25-12-11-20(15-24(25)28)18-27(17-19-7-3-2-4-8-19)14-13-21-16-26-23-10-6-5-9-22(21)23/h2-12,15-16,26,28H,13-14,17-18H2,1H3", "smiles": "COc1ccc(CN(CCc2c[nH]c3ccccc23)Cc4ccccc4)cc1O"}, {"compound_id": 3238852, "pref_name": "N-(VINYLOXYCARBONYL)-L-SERINE", "inchikey": "WRDWXTJVALMCAN-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H9NO5/c1-2-12-6(11)7-4(3-8)5(9)10/h2,4,8H,1,3H2,(H,7,11)(H,9,10)/t4-/m0/s1", "smiles": "OC[C@H](NC(=O)OC=C)C(=O)O"}, {"compound_id": 3214709, "pref_name": "CHROMATE(3-), BIS[3-(HYDROXY-.KAPPA.O)-4-[2-[2-(HYDROXY-.KAPPA.O)-1-NAPHTHALENYL]DIAZENYL-.KAPPA.N1]-7-NITRO-1-NAPHTHALENESULFONATO(3-)]-, SODIUM (1:3)", "inchikey": "QXXNHKKSBCSURQ-NADPZLHQSA-J", "inchi": "InChI=1/2C20H17N3O7S.Cr.3Na/c2*24-15-9-8-11-4-1-2-5-12(11)19(15)21-22-20-13-6-3-7-14(23(26)27)18(13)17(10-16(20)25)31(28,29)30;;;;/h2*1-3,7-10,14,24-25H,4-6H2,(H,28,29,30);;;;/q;;4*+1/p-4/b2*22-21-;;;;", "smiles": "[Na+].[Na+].[Na+].OS(=O)(=O)C1=CC2=C(N=N/C3=C(O[Cr-3]4(OC5=C(N=N/C6=C(O4)C=C(C4=C6CC=CC4[N+]([O-])=O)S(O)(=O)=O)C4=C(CC=CC4)C=C5)O2)C=CC2=C3CC=CC2)C2=C1C(C=CC2)[N+]([O-])=O"}, {"compound_id": 3257298, "pref_name": "(1R,6S)-4,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-3-EN-2-ONE", "inchikey": "WDILKLCBAXJFIA-CBAPKCEASA-N", "inchi": "InChI=1S/C10H14O/c1-6-4-7-9(8(11)5-6)10(7,2)3/h5,7,9H,4H2,1-3H3/t7-,9-/m0/s1", "smiles": "CC1=CC(=O)[C@@H]2[C@H](C1)C2(C)C"}, {"compound_id": 3214982, "pref_name": "METHANESULFONIC ACID, 1-METHYLPROPYL ESTER, (S)-", "inchikey": "BQWQGEBNCNNFCI-YFKPBYRVSA-N", "inchi": "InChI=1S/C5H12O3S/c1-4-5(2)8-9(3,6)7/h5H,4H2,1-3H3/t5-/m0/s1", "smiles": "CC[C@H](C)OS(=O)(=O)C"}, {"compound_id": 3197979, "pref_name": "1,1-BIS(4-HYDROXYPHENYL)-N-HEPTANE", "inchikey": "CZCLTCVIZZPPBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O2/c1-2-3-4-5-6-19(15-7-11-17(20)12-8-15)16-9-13-18(21)14-10-16/h7-14,19-21H,2-6H2,1H3", "smiles": "CCCCCCC(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3210832, "pref_name": "3-NITROTOLUENE", "inchikey": "QZYHIOPPLUPUJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3", "smiles": "Cc1cccc(c1)[N+]([O-])=O"}, {"compound_id": 3459349, "pref_name": "2-(4-I-PROPYLPHENYL)-5-NITRO-1H-BENZIMIDAZOLE", "inchikey": "ASCWWWFQFOBWNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O2/c1-10(2)11-3-5-12(6-4-11)16-17-14-8-7-13(19(20)21)9-15(14)18-16/h3-10H,1-2H3,(H,17,18)", "smiles": "CC(C)c1ccc(cc1)c2nc3cc(ccc3[nH]2)[N+](=O)[O-]"}, {"compound_id": 3233430, "pref_name": "METHYL (R)-4,5-DIHYDRO-2-METHYLTHIAZOLE-4-CARBOXYLATE", "inchikey": "GRNYICVXEZMNSA-YFKPBYRVSA-N", "inchi": "InChI=1/C6H9NO2S/c1-4-7-5(3-10-4)6(8)9-2/h5H,3H2,1-2H3", "smiles": "O=C(OC)C1N=C(SC1)C"}, {"compound_id": 3440531, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(4-FLUOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "PAMFPQOACZCISM-WLMJRQBISA-N", "inchi": "InChI=1S/C27H23FO5/c1-31-18-25(27(30)32-2)24-9-4-3-6-21(24)17-33-23-8-5-7-20(16-23)26(29)15-12-19-10-13-22(28)14-11-19/h3-16,18H,17H2,1-2H3/b15-12+,25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccc(F)cc3"}, {"compound_id": 3235220, "pref_name": "4-ACETYLBENZOIC ACID", "inchikey": "QBHDSQZASIBAAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)", "smiles": "CC(=O)c1ccc(cc1)C(=O)O"}, {"compound_id": 3242376, "pref_name": "4,4'-PROPANE-2,2-DIYLBIS(2-NITROPHENOL)", "inchikey": "LISYARSNTHASDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3", "smiles": "CC(C)(c1ccc(O)c(c1)[N+]([O-])=O)c1ccc(O)c(c1)[N+]([O-])=O"}, {"compound_id": 3258581, "pref_name": "5-CHLORO-2-[2-[(5-CHLORO-3-ETHYL-3H-BENZOXAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]-3-(3-SULPHONATOPROPYL)BENZOXAZOLIUM", "inchikey": "XTSMIHWGFVIPIR-UHFFFAOYSA-N", "inchi": "InChI=1/C24H24Cl2N2O5S/c1-3-16(12-23-27(4-2)19-14-17(25)6-8-21(19)32-23)13-24-28(10-5-11-34(29,30)31)20-15-18(26)7-9-22(20)33-24/h6-9,12-15H,3-5,10-11H2,1-2H3", "smiles": "O=S(=O)([O-])CCC[N+]1=C(OC=2C=CC(Cl)=CC21)C=C(C=C3OC4=CC=C(Cl)C=C4N3CC)CC"}, {"compound_id": 3236020, "pref_name": "N-{6-[3-TERT-BUTYL-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-2-METHOXYPHENYL]NAPHTHALEN-2-YL}METHANESULFONAMIDE", "inchikey": "NBRBXGKOEOGLOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)", "smiles": "COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc(NS(C)(=O)=O)ccc2c1"}, {"compound_id": 3252357, "pref_name": "N-[6-HYDROXY-9-[2-(METHOXYCARBONYL)PHENYL]-3H-XANTHEN-3-YLIDENE]-N,N-DIMETHYLAMMONIUM CHLORIDE", "inchikey": "VNIQYTQIXRDCTR-UHFFFAOYSA-N", "inchi": "InChI=1/C23H19NO4.ClH/c1-24(2)14-8-10-18-20(12-14)28-21-13-15(25)9-11-19(21)22(18)16-6-4-5-7-17(16)23(26)27-3;/h4-13H,1-3H3;1H", "smiles": "[Cl-].O=C(OC)C=1C=CC=CC1C=2C=3C=CC(O)=CC3OC4=CC(C=CC42)=[N+](C)C"}, {"compound_id": 3216260, "pref_name": "BENZENESULFONIC ACID, 4-METHYL-, HYDRATE (1:1)", "inchikey": "KJIFKLIQANRMOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2", "smiles": "O.CC1=CC=C(C=C1)S(O)(=O)=O"}, {"compound_id": 3261410, "pref_name": "PROPANEDINITRILE, 2,2'-(1,4-CYCLOHEXANEDIYLIDENE)BIS-", "inchikey": "NXQNMVFWIRBUHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H2", "smiles": "N#CC(=C1CCC(=C(C#N)C#N)CC1)C#N"}, {"compound_id": 3454742, "pref_name": "3-BROMO-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID", "inchikey": "LOXQQUJUBRXMHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5BrN2O2/c1-8-3(5(9)10)2-4(6)7-8/h2H,1H3,(H,9,10)", "smiles": "Cn1nc(Br)cc1C(=O)O"}, {"compound_id": 3260827, "pref_name": "5-[[4-CHLORO-6-[[5-[[4-CHLORO-6-[(3-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "YEKQENVJJJUIDH-UHFFFAOYSA-N", "inchi": "InChI=1/C34H24Cl2N12O16S5/c35-29-41-31(37-16-4-3-5-18(12-16)65(50,51)52)45-32(42-29)38-17-8-9-24(68(59,60)61)21(13-17)39-33-43-30(36)44-34(46-33)40-22-14-19(66(53,54)55)10-15-11-25(69(62,63)64)27(28(49)26(15)22)48-47-20-6-1-2-7-23(20)67(56,57)58/h1-14,49H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,37,38,41,42,45)(H2,39,40,43,44,46)", "smiles": "Clc7nc(Nc2cc(cc3cc(c(N=Nc1ccccc1S(O)(=O)=O)c(O)c23)S(O)(=O)=O)S(O)(=O)=O)nc(Nc6cc(Nc5nc(Nc4cccc(c4)S(O)(=O)=O)nc(Cl)n5)ccc6S(O)(=O)=O)n7"}, {"compound_id": 3210804, "pref_name": "NONYL BENZOATE", "inchikey": "VUHMHACHBVTPMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-2-3-4-5-6-7-11-14-18-16(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3", "smiles": "CCCCCCCCCOC(=O)c1ccccc1"}, {"compound_id": 3257855, "pref_name": "4'-(ISOPROPYLTHIO)PROPIOPHENONE", "inchikey": "VCQWZCYOFXBZGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16OS/c1-4-12(13)10-5-7-11(8-6-10)14-9(2)3/h5-9H,4H2,1-3H3", "smiles": "CCC(=O)c1ccc(SC(C)C)cc1"}, {"compound_id": 3458332, "pref_name": "4-ETHOXY-3-METHYLBENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "XKFZFLXQZKBAQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O4/c1-3-15-8-5-4-6-9-10(8)7(2)11(16-9)12(13)14/h4-6H,3H2,1-2H3,(H,13,14)", "smiles": "CCOc1cccc2oc(C(=O)O)c(C)c12"}, {"compound_id": 3234661, "pref_name": "RETINOL PALMITATE", "inchikey": "VYGQUTWHTHXGQB-FFHKNEKCSA-N", "inchi": "InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC=C(/C)C=CC=C(/C)C=CC1=C(C)CCCC1(C)C"}, {"compound_id": 3246746, "pref_name": "1-(METHYLTHIO)-P-MENTHAN-3-ONE", "inchikey": "KYJOFNFLQSJNHO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20OS/c1-8(2)9-5-6-11(3,13-4)7-10(9)12/h8-9H,5-7H2,1-4H3", "smiles": "O=C1CC(SC)(C)CCC1C(C)C"}, {"compound_id": 3450959, "pref_name": "1-(3-BROMOPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "NYTCELUXMUAMHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20BrNO3/c1-2-16(13-22-17-10-6-9-15(19)11-17)23-18(21)20-12-14-7-4-3-5-8-14/h3-11,16H,2,12-13H2,1H3,(H,20,21)", "smiles": "CCC(COc1cccc(Br)c1)OC(=O)NCc2ccccc2"}, {"compound_id": 3427890, "pref_name": "METHYL 1-(2,6-DICHLOROPHENYL)-5-(2,6-DIFLUOROPHENYL)-2-OXO-1,2,3,4-TETRAHYDROQUINAZOLINE-7-CARBOXYLATE ", "inchikey": "HXXMMAPKVWPAJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14Cl2F2N2O3/c1-31-21(29)11-8-12(19-16(25)6-3-7-17(19)26)13-10-27-22(30)28(18(13)9-11)20-14(23)4-2-5-15(20)24/h2-9H,10H2,1H3,(H,27,30)", "smiles": "COC(=O)c1cc2N(C(=O)NCc2c(c1)c3c(F)cccc3F)c4c(Cl)cccc4Cl"}, {"compound_id": 3193874, "pref_name": "PYRIDINE, 4-(PHENYLMETHYL)-", "inchikey": "DBOLXXRVIFGDTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2", "smiles": "C(c1ccccc1)c1ccncc1"}, {"compound_id": 3434004, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(3-METHOXY-BENZYLIDENE)-HYDRAZIDE", "inchikey": "FBYQBBADDFPLLE-SRZZPIQSSA-N", "inchi": "InChI=1S/C20H20N4O3/c1-4-24-12-17(18(25)16-9-8-13(2)22-19(16)24)20(26)23-21-11-14-6-5-7-15(10-14)27-3/h5-12H,4H2,1-3H3,(H,23,26)/b21-11+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2cccc(OC)c2)C(=O)c3ccc(C)nc13"}, {"compound_id": 3436424, "pref_name": "1,4-BIS(5[HYDRAZINOCARBONYLMETHYLTHIO]-4-M-TOLYL-1,2,4TRIAZOL-3-YL)BUTANE", "inchikey": "PUPXEVVKJXVPEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N10O2S2/c1-17-7-5-9-19(13-17)35-21(31-33-25(35)39-15-23(37)29-27)11-3-4-12-22-32-34-26(40-16-24(38)30-28)36(22)20-10-6-8-18(2)14-20/h5-10,13-14H,3-4,11-12,15-16,27-28H2,1-2H3,(H,29,37)(H,30,38)", "smiles": "Cc1cccc(c1)n2c(CCCCc3nnc(SCC(=O)NN)n3c4cccc(C)c4)nnc2SCC(=O)NN"}, {"compound_id": 3194038, "pref_name": "ALPHA-METHYL-P-(METHYLTHIO)PHENETHYLAMINE", "inchikey": "OLEWMKVPSUCNLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NS/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3", "smiles": "CSc1ccc(CC(C)N)cc1"}, {"compound_id": 3444425, "pref_name": "ETHYL 2-(2-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)ACETAMIDO)-6-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)PROPANAMIDO)HEXANOATE", "inchikey": "OEZZCXIVJMIGEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N8O8/c1-5-37-21(32)16(25-18(30)12-26-11-17(28(33)34)24-15(26)4)8-6-7-9-22-20(31)13(2)27-14(3)23-10-19(27)29(35)36/h10-11,13,16H,5-9,12H2,1-4H3,(H,22,31)(H,25,30)", "smiles": "CCOC(=O)C(CCCCNC(=O)C(C)n1c(C)ncc1[N+](=O)[O-])NC(=O)Cn2cc(nc2C)[N+](=O)[O-]"}, {"compound_id": 3257486, "pref_name": "4-MORPHOLINEPROPANAMINE, N-1-NAPHTHALENYL-", "inchikey": "AFZZFBZPHUDOLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O/c1-2-7-16-15(5-1)6-3-8-17(16)18-9-4-10-19-11-13-20-14-12-19/h1-3,5-8,18H,4,9-14H2", "smiles": "C(CNc1c2ccccc2ccc1)CN1CCOCC1"}, {"compound_id": 3261060, "pref_name": "2-(UNDECYLAMINO)ETHANOL", "inchikey": "BZMGMGOJSGJEAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29NO/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-15/h14-15H,2-13H2,1H3", "smiles": "CCCCCCCCCCCNCCO"}, {"compound_id": 3249495, "pref_name": "2,4-DIFURFURYLFURAN", "inchikey": "MLLNFQCJOXJITQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-3-12(15-5-1)7-11-8-14(17-10-11)9-13-4-2-6-16-13/h1-6,8,10H,7,9H2", "smiles": "c3oc(Cc2cc(Cc1ccco1)oc2)cc3"}, {"compound_id": 3459167, "pref_name": "4-PHENYL-3,5-BIS(4-CHLOROPHENYL)-4,5-DIHYDRO-1,2,4-OXADIAZOLE", "inchikey": "ITEYZGVPFOPHIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14Cl2N2O/c21-16-10-6-14(7-11-16)19-23-25-20(15-8-12-17(22)13-9-15)24(19)18-4-2-1-3-5-18/h1-13,20H", "smiles": "Clc1ccc(cc1)C2ON=C(N2c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3235794, "pref_name": "METHYL PROP-1-ENYL DISULPHIDE", "inchikey": "FUDUFCLRGSEHAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3", "smiles": "S(SC)C=CC"}, {"compound_id": 3232626, "pref_name": "5-METHOXYCANTHINE-6-ON", "inchikey": "TXEFUSAHPIYZHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3", "smiles": "COC1=Cc2nccc3c4ccccc4n(C1=O)c23"}, {"compound_id": 3438519, "pref_name": "(S)-1-((R)-2-(2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-METHYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "KWWFWGUXEVFSLJ-MNOVXSKESA-N", "inchi": "InChI=1S/C14H25N3O4/c1-3-4-6-10(9-12(18)16-21)14(20)17-8-5-7-11(17)13(19)15-2/h10-11,21H,3-9H2,1-2H3,(H,15,19)(H,16,18)/t10-,11+/m1/s1", "smiles": "CCCC[C@H](CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)NC"}, {"compound_id": 3214523, "pref_name": "(Z)-HEX-3-ENYL 2-ETHYLBUTYRATE", "inchikey": "LFDWLVXNYKQQBT-FPLPWBNLSA-N", "inchi": "InChI=1/C12H22O2/c1-4-7-8-9-10-14-12(13)11(5-2)6-3/h7-8,11H,4-6,9-10H2,1-3H3", "smiles": "O=C(OCCC=CCC)C(CC)CC"}, {"compound_id": 3452230, "pref_name": "4-(4-CHLOROPHENYL)-2-ETHOXYMETHYLENEAMINO-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "JRJRNQAISDPOLE-LGJNPRDNSA-N", "inchi": "InChI=1S/C22H16ClN3O2/c1-2-27-13-26-22-18(12-24)19(14-5-8-16(23)9-6-14)17-10-7-15-4-3-11-25-20(15)21(17)28-22/h3-11,13,19H,2H2,1H3/b26-13+", "smiles": "CCO\\C=N\\C1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4cccnc4c3O1"}, {"compound_id": 3244237, "pref_name": "N-FORMYLKYNURENINE", "inchikey": "BYHJHXPTQMMKCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)", "smiles": "NC(CC(=O)c1ccccc1NC=O)C(O)=O"}, {"compound_id": 3449310, "pref_name": "3-IODO-N2-ISOPROPYL-N1-(2-METHYL-4-(PERFLUOROETHYL)PHENYL)PHTHALAMIDE", "inchikey": "LCMLHYCLXWWHPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F5IN2O2/c1-10(2)27-18(30)16-13(5-4-6-14(16)26)17(29)28-15-8-7-12(9-11(15)3)19(21,22)20(23,24)25/h4-10H,1-3H3,(H,27,30)(H,28,29)", "smiles": "CC(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(cc2C)C(F)(F)C(F)(F)F"}, {"compound_id": 3235520, "pref_name": "(7Z,9E)-DODECA-7,9-DIENOL", "inchikey": "SSGXHMNJZLXQIW-ICWBMWKASA-N", "inchi": "InChI=1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-6,13H,2,7-12H2,1H3", "smiles": "OCCCCCCC=CC=CCC"}, {"compound_id": 3223294, "pref_name": "PERFLUOROCYCLOHEPTANE", "inchikey": "FNVLGCVAWPSVSK-UHFFFAOYSA-N", "smiles": "C1(C(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3249211, "pref_name": "OXALIC ACID, VANADIUM SALT", "inchikey": "KTWTWVHLJFWEBP-UHFFFAOYSA-L", "inchi": "InChI=1/C2H2O4.V/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2", "smiles": "[V+2].[O-]C(=O)C(=O)[O-]"}, {"compound_id": 3447199, "pref_name": "METHYL 4-(ACETOXYMETHYL)-1-(2-(3,5-DICHLOROPHENYL)PROPAN-2-YL)-2-OXO-3-PHENYL-2,3-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "IMFNPYHZBMFOTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23Cl2NO5/c1-15(28)32-14-18-13-27(23(2,3)17-10-19(25)12-20(26)11-17)21(29)24(18,22(30)31-4)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3", "smiles": "COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cc(Cl)cc(Cl)c2)COC(=O)C)c3ccccc3"}, {"compound_id": 3449493, "pref_name": "(S)-1-(2-BROMOPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "XTZJACNMLRGLOX-NSHDSACASA-N", "inchi": "InChI=1S/C15H15BrN2O/c1-11(12-7-3-2-4-8-12)17-15(19)18-14-10-6-5-9-13(14)16/h2-11H,1H3,(H2,17,18,19)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccccc1Br)c2ccccc2"}, {"compound_id": 3242515, "pref_name": "TERT-BUTYL 1-METHYL-1-(3-TOLYL)ETHYL PEROXIDE", "inchikey": "CHFRYGOPMRHWMB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-11-8-7-9-12(10-11)14(5,6)16-15-13(2,3)4/h7-10H,1-6H3", "smiles": "O(OC(C)(C)C)C(C=1C=CC=C(C1)C)(C)C"}, {"compound_id": 3236654, "pref_name": "PYRIMIDO[4',5':5,6][1,2,4]TRIAZINO[4,3-B]INDAZOLE-2,4-DIAMINE, N2,N2-DIMETHYL-N4-(1-METHYLETHYL)-8-NITRO-", "inchikey": "CJPNQUBNSDHCSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N9O2/c1-8(2)17-13-12-15(19-16(18-13)23(3)4)24-14(21-20-12)10-7-9(25(26)27)5-6-11(10)22-24/h5-8H,1-4H3,(H,17,18,19)", "smiles": "CC(C)Nc1nc(nc2c1nnc1c3cc(ccc3nn21)[N+](=O)[O-])N(C)C"}, {"compound_id": 3458273, "pref_name": "ACONITANE-3,8,13,14-TETROL,20-ETHY-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY, 8-ACETATE,14-(3,4-DIMETHOXYBENZOATE)(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,16-BETA)", "inchikey": "YVPYMQHYESYLIR-RJAJUCJJSA-N", "inchi": "InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27-,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1", "smiles": "CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](C[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccc(OC)c(OC)c7)[C@H]([C@H](OC)[C@H]23)C14)OC"}, {"compound_id": 3209307, "pref_name": "SYRINGETIN", "inchikey": "UZMAPBJVXOGOFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3", "smiles": "COc1cc(cc(c1O)OC)c1c(c(=O)c2c(cc(cc2o1)O)O)O"}, {"compound_id": 3213571, "pref_name": "(3\u00df)-STIGMAST-5-EN-3-YL BENZOATE", "inchikey": "WFQRUMHMFCGSRO-XKKOIZAZSA-N", "inchi": "InChI=1/C36H54O2/c1-7-26(24(2)3)14-13-25(4)31-17-18-32-30-16-15-28-23-29(38-34(37)27-11-9-8-10-12-27)19-21-35(28,5)33(30)20-22-36(31,32)6/h8-12,15,24-26,29-33H,7,13-14,16-23H2,1-6H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1)C=5C=CC=CC5"}, {"compound_id": 3218645, "pref_name": "2-(BENZENESULFONYL)BENZENE-1-SULFONYL AZIDE--3,3'-OXYBIS(TRIAZA-1,2-DIEN-2-IUM-1-IDE) (1/1)", "inchikey": "CDCDGSIRMOENLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O4S2/c13-14-15-21(18,19)12-9-5-4-8-11(12)20(16,17)10-6-2-1-3-7-10/h1-9H", "smiles": "[N-]=[N+]=NON=[N+]=[N-].[N-]=[N+]=NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)C1=CC=CC=C1"}, {"compound_id": 3225687, "pref_name": "MOROCROMEN", "inchikey": "BVXGJMKPMTXSFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O5/c1-15-17-3-2-16(22-21(26)24-8-12-28-13-9-24)14-19(17)29-20(25)18(15)4-5-23-6-10-27-11-7-23/h2-3,14H,4-13H2,1H3,(H,22,26)", "smiles": "[H+].[Cl-].CC1=C(CCN2CCOCC2)C(=O)Oc3cc(NC(=O)N4CCOCC4)ccc13"}, {"compound_id": 3433937, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-(3-CHLOROPHENOXY)PROPANOATE", "inchikey": "XTAUCWLXXWTFLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14BrCl2F3N2O3/c1-12(33-16-4-2-3-15(25)9-16)21(31)32-11-30-19(13-5-7-14(24)8-6-13)17(10-29)18(23)20(30)22(26,27)28/h2-9,12H,11H2,1H3", "smiles": "CC(Oc1cccc(Cl)c1)C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F"}, {"compound_id": 3261082, "pref_name": "TRIS-HYDROXY-METHOXYCHLOR", "inchikey": "TUYRXLVIBHDPDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl3O3/c15-14(16,17)13(8-1-4-10(18)5-2-8)9-3-6-11(19)12(20)7-9/h1-7,13,18-20H", "smiles": "c1cc(ccc1C(c1ccc(c(c1)O)O)C(Cl)(Cl)Cl)O"}, {"compound_id": 3253420, "pref_name": "ETHANOL, 2-[(3-AMINOPHENYL)SULFONYL]-", "inchikey": "ASASRSMRAPYLQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3S/c9-7-2-1-3-8(6-7)13(11,12)5-4-10/h1-3,6,10H,4-5,9H2", "smiles": "Nc1cccc(c1)S(=O)(=O)CCO"}, {"compound_id": 3256375, "pref_name": "6:2 FLUOROTELOMER THIOETHER PROPANOIC ACID", "inchikey": "XAZKWGLYRRMFFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9F13O2S/c12-6(13,2-4-27-3-1-5(25)26)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2,(H,25,26)", "smiles": "OC(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2319815, "pref_name": "OPIGOLIX", "inchikey": "CWNLBPBIFALUQD-GFCCVEGCSA-N", "inchi": "InChI=1S/C25H19F3N4O5S/c1-12(33)24(29)32-38(36,37)20-10-13(6-8-17(20)28)22(34)21(23(35)15-11-14(26)7-9-16(15)27)25-30-18-4-2-3-5-19(18)31-25/h2-12,30-31,33H,1H3,(H2,29,32)/t12-/m1/s1", "smiles": "C[C@@H](O)C(=N)NS(=O)(=O)c1cc(C(=O)C(C(=O)c2cc(F)ccc2F)=C2Nc3ccccc3N2)ccc1F"}, {"compound_id": 3259411, "pref_name": "N-ACETYL-N-(1-METHYLETHYL)ACETAMIDE", "inchikey": "WCEGPMFZWQIRAR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO2/c1-5(2)8(6(3)9)7(4)10/h5H,1-4H3", "smiles": "O=C(N(C(=O)C)C(C)C)C"}, {"compound_id": 3231971, "pref_name": "N-NITROSO-N'-METHYLPIPERAZINE", "inchikey": "CEAIOKFZXJMDAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N3O/c1-7-2-4-8(6-9)5-3-7/h2-5H2,1H3", "smiles": "CN1CCN(CC1)N=O"}, {"compound_id": 3444433, "pref_name": "RAC-ETHYL 3-(1-(BENZO[D][1,3]DIOXOL-5-YL)-2-(2-METHOXY-4-METHYLPHENYLSULFONAMIDO)-2-OXOETHYL)-1-METHYL-1H-INDOLE-6-CARBOXYLATE", "inchikey": "WUYGPPAFDHJCRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N2O8S/c1-5-37-29(33)19-7-9-20-21(15-31(3)22(20)13-19)27(18-8-10-23-24(14-18)39-16-38-23)28(32)30-40(34,35)26-11-6-17(2)12-25(26)36-4/h6-15,27H,5,16H2,1-4H3,(H,30,32)", "smiles": "CCOC(=O)c1ccc2c(cn(C)c2c1)C(C(=O)NS(=O)(=O)c3ccc(C)cc3OC)c4ccc5OCOc5c4"}, {"compound_id": 3198496, "pref_name": "DIGLYCIDYL RESORCINOL ETHER", "inchikey": "WPYCRFCQABTEKC-UHFFFAOYNA-N", "inchi": "InChI=1S/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2/t11-,12-/m0/s1", "smiles": "C(Oc1cc(OCC2CO2)ccc1)C1CO1"}, {"compound_id": 3210998, "pref_name": "3-CHLOROPENTAN-2-ONE", "inchikey": "CKSIBFLEDRJUTN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9ClO/c1-3-5(6)4(2)7/h5H,3H2,1-2H3", "smiles": "O=C(C)C(Cl)CC"}, {"compound_id": 3208940, "pref_name": "1-PHENYL-3-[3-(TRIFLUOROMETHYL)PHENYL]ACETONE", "inchikey": "MHBVFQPMQKODRK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13F3O/c17-16(18,19)14-8-4-7-13(9-14)11-15(20)10-12-5-2-1-3-6-12/h1-9H,10-11H2", "smiles": "O=C(CC=1C=CC=CC1)CC2=CC=CC(=C2)C(F)(F)F"}, {"compound_id": 3243761, "pref_name": "3-CHLOROBUT-1-ENE", "inchikey": "VZGLVCFVUREVDP-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3", "smiles": "ClC(C=C)C"}, {"compound_id": 3231005, "pref_name": "ETHANOL, 2-IODO-", "inchikey": "QSECPQCFCWVBKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5IO/c3-1-2-4/h4H,1-2H2", "smiles": "OCCI"}, {"compound_id": 3449005, "pref_name": "1-BENZYL-3-(HYDROXY(2-METHOXYPHENYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "IMYQXNFQOQYJNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO3/c1-24-18-12-6-5-10-16(18)19(22)17-11-7-13-21(20(17)23)14-15-8-3-2-4-9-15/h2-6,8-10,12,17,19,22H,7,11,13-14H2,1H3", "smiles": "COc1ccccc1C(O)C2CCCN(Cc3ccccc3)C2=O"}, {"compound_id": 3430853, "pref_name": "TIROTUNDIN", "inchikey": "VKWNXJLVNFOOOS-QNIDSSLUSA-N", "inchi": "InChI=1S/C19H28O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h10-11,13-15,22H,4,6-9H2,1-3,5H3/t11-,13+,14+,15-,18-,19+/m0/s1", "smiles": "CC(C)C(=O)O[C@@H]1C[C@]2(C)CC[C@@](O)(O2)[C@@H](C)C[C@H]3OC(=O)C(=C)[C@H]13"}, {"compound_id": 3209651, "pref_name": "DISODIUM 7-[[4-(ETHYLPHENYLAMINO)-6-FLUORO-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "RVHUTHFCUQUEQH-UHFFFAOYSA-L", "inchi": "InChI=1/C28H24FN7O8S2.2Na/c1-3-36(18-7-5-4-6-8-18)28-32-26(29)31-27(33-28)30-17-9-11-20-16(13-17)14-23(46(41,42)43)24(25(20)37)35-34-21-12-10-19(44-2)15-22(21)45(38,39)40;;/h4-15,37H,3H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,30,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(OC)=CC=C1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC4=NC(F)=NC(=N4)N(C=5C=CC=CC5)CC"}, {"compound_id": 3225109, "pref_name": "BIS(PENTANE-2,4-DIONATO-O,O')BIS(PROPAN-2-OLATO)TITANIUM", "inchikey": "OLRBYEHWZZSYQQ-UHFFFAOYSA-N", "smiles": "[Ti].CC(C)O.CC(C)O.CC(O)=CC(C)=O.CC(O)=CC(C)=O"}, {"compound_id": 3226166, "pref_name": "ACETAMIDE, N-[5-[BIS(2-METHOXYETHYL)AMINO]-2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]-", "inchikey": "YTGJTRYIRSPFPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25BrN6O8/c1-13(29)23-16-11-18(26(5-7-34-2)6-8-35-3)20(36-4)12-17(16)24-25-21-15(22)9-14(27(30)31)10-19(21)28(32)33/h9-12H,5-8H2,1-4H3,(H,23,29)/b25-24+", "smiles": "COCCN(CCOC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3258407, "pref_name": "2,3,4,6-TETRACHLOROPYRIDINE", "inchikey": "FZFNDUTVMQOPCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5HCl4N/c6-2-1-3(7)10-5(9)4(2)8/h1H", "smiles": "Clc1cc(Cl)c(Cl)c(Cl)n1"}, {"compound_id": 3443703, "pref_name": "N-PHENYL-N-(2-(PYRIDIN-3-YLOXY)ETHYL)ANILINE", "inchikey": "BBFPGBWHQRWIPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O/c1-3-8-17(9-4-1)21(18-10-5-2-6-11-18)14-15-22-19-12-7-13-20-16-19/h1-13,16H,14-15H2", "smiles": "C(CN(c1ccccc1)c2ccccc2)Oc3cccnc3"}, {"compound_id": 3440444, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((3-((E)-3-P-TOLYLACRYLOYL)PHENOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "JRVBAYZVGAQRQW-VIMOPFCOSA-N", "inchi": "InChI=1S/C28H26O5/c1-20-11-13-21(14-12-20)15-16-27(29)22-8-6-9-24(17-22)33-18-23-7-4-5-10-25(23)26(19-31-2)28(30)32-3/h4-17,19H,18H2,1-3H3/b16-15+,26-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccc(C)cc3"}, {"compound_id": 3436120, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-(THIOPHEN-2-YL)-4,6,7,8-TETRAHYDROCYCLOPENTA[E]PYRANO[2,3-B]PYRIDINE-3-CARBOXYLATE", "inchikey": "FEQWGUNIXYEPOA-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H20N2O3S/c1-3-23-19(22)14-10(2)24-18-16(15(14)13-8-5-9-25-13)17(20)11-6-4-7-12(11)21-18/h5,8-9,15H,3-4,6-7H2,1-2H3,(H2,20,21)/t15-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCc3c(N)c2[C@H]1c4cccs4"}, {"compound_id": 3432195, "pref_name": "3-NITROIMIDAZO[1,2-A]PYRIDINE ", "inchikey": "WYDBFRQNRYIZSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O2/c11-10(12)7-5-8-6-3-1-2-4-9(6)7/h1-5H", "smiles": "[O-][N+](=O)c1cnc2ccccn12"}, {"compound_id": 3261264, "pref_name": "BENZENE, 1-[2-[2-(2-CHLOROETHOXY)ETHOXY]ETHOXY]-4-OCTYL-", "inchikey": "FKZRSAZGVZJHSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33ClO3/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)24-18-17-23-16-15-22-14-13-21/h9-12H,2-8,13-18H2,1H3", "smiles": "CCCCCCCCc1ccc(OCCOCCOCCCl)cc1"}, {"compound_id": 3437480, "pref_name": "4-[4-[4-(3-CHLORO-PHENYL)-PIPERAZIN-1-YL]-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "UACYPQFVCXFOSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H21ClF3N9O/c30-22-6-2-4-8-24(22)41-11-13-42(14-12-41)27-38-26(37-19-10-9-18(16-34)21(15-19)29(31,32)33)39-28(40-27)43-25-20-5-1-3-7-23(20)35-17-36-25/h1-10,15,17H,11-14H2,(H,37,38,39,40)", "smiles": "FC(F)(F)c1cc(Nc2nc(Oc3ncnc4ccccc34)nc(n2)N5CCN(CC5)c6ccccc6Cl)ccc1C#N"}, {"compound_id": 3428488, "pref_name": "2-(4-{(S)-2-TERT-BUTOXYCARBONYLAMINO-3-[4-(OXALYL-AMINO)-PHENYL]-PROPIONYLAMINO}-BUTOXY)-6-HYDROXY-BENZOIC ACID METHYL ESTER ", "inchikey": "QYVDEYRBQUXSCR-IBGZPJMESA-N", "inchi": "InChI=1S/C28H35N3O10/c1-28(2,3)41-27(38)31-19(16-17-10-12-18(13-11-17)30-24(34)25(35)36)23(33)29-14-5-6-15-40-21-9-7-8-20(32)22(21)26(37)39-4/h7-13,19,32H,5-6,14-16H2,1-4H3,(H,29,33)(H,30,34)(H,31,38)(H,35,36)/t19-/m0/s1", "smiles": "COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(NC(=O)C(=O)O)cc2)NC(=O)OC(C)(C)C"}, {"compound_id": 3251604, "pref_name": "1,3,5-TRIBROMOBENZENE", "inchikey": "YWDUZLFWHVQCHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Br3/c7-4-1-5(8)3-6(9)2-4/h1-3H", "smiles": "Brc1cc(Br)cc(Br)c1"}, {"compound_id": 3237009, "pref_name": "2,4-DIMETHYLPYRROL-3-YL METHYL KETONE", "inchikey": "VGZCKCJMYREIKA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3", "smiles": "O=C(C=1C(=CNC1C)C)C"}, {"compound_id": 3204280, "pref_name": "BIS[2-[[2-HYDROXY-5-(N-METHYLSULPHAMOYL)PHENYL]AZO]-3-OXO-N-PHENYLBUTYRAMIDATO(2-)]COBALT", "inchikey": "JDADFXDXAQJCDH-QZQOTICOSA-N", "inchi": "InChI=1S/C17H18N4O5S/c1-11(22)16(17(24)19-12-6-4-3-5-7-12)21-20-14-10-13(8-9-15(14)23)27(25,26)18-2/h3-10,16,18,23H,1-2H3,(H,19,24)/b21-20+", "smiles": "[Co].CN[S](=O)(=O)c1ccc([O-])c(NN=C(C(C)=O)C(=O)[N-]c2ccccc2)c1.CN[S](=O)(=O)c3ccc([O-])c(NN=C(C(C)=O)C(=O)[N-]c4ccccc4)c3"}, {"compound_id": 3219722, "pref_name": "4A,5,6,7,8,8A-HEXAHYDRO-3,8-DIMETHYL-5-(1-METHYLETHYL)NAPHTHALEN-2(1H)-ONE", "inchikey": "UYEHLXVLWLCOHY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7,9-10,12-14H,5-6,8H2,1-4H3", "smiles": "O=C1C(=CC2C(CCC(C)C2C1)C(C)C)C"}, {"compound_id": 3252513, "pref_name": "TRAMADOL TP 30", "inchikey": "WHGLGUDBAGAILJ-KZUDCZAMSA-N", "inchi": "InChI=1S/C14H18O4/c1-18-12-6-4-5-11(9-12)14(17)8-3-2-7-13(14,16)10-15/h4-6,9-10,16-17H,2-3,7-8H2,1H3/t13?,14-/m0/s1", "smiles": "COc1cccc(c1)[C@@]1(O)CCCCC1(O)C=O"}, {"compound_id": 3454342, "pref_name": "2-CHLORO-N-(2,2-DIMETHYL-2,3-DIHYDROBENZOFURAN-7-YL)NICOTINAMIDE", "inchikey": "FPCDXEYXKVHFCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2O2/c1-16(2)9-10-5-3-7-12(13(10)21-16)19-15(20)11-6-4-8-18-14(11)17/h3-8H,9H2,1-2H3,(H,19,20)", "smiles": "CC1(C)Cc2cccc(NC(=O)c3cccnc3Cl)c2O1"}, {"compound_id": 3202121, "pref_name": "4(5H)-THIAZOLONE, 2-(DIPHENYLAMINO)-5-[(3-ETHYL-2(3H)-BENZOTHIAZOLYLIDENE)ETHYLIDENE]-", "inchikey": "BOMGUORSURCISS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N3OS2/c1-2-28-21-15-9-10-16-22(21)31-24(28)18-17-23-25(30)27-26(32-23)29(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18H,2H2,1H3/b23-17-,24-18+", "smiles": "CCn1/c(=CC=C2/SC(=NC2=O)N(c2ccccc2)c2ccccc2)/sc2ccccc12"}, {"compound_id": 2125754, "pref_name": "ALVESPIMYCIN", "inchikey": "KUFRQPKVAWMTJO-LMZWQJSESA-N", "inchi": "InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O"}, {"compound_id": 3447075, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(3-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "JXAPWLUFYXIBOU-CMDGGOBGSA-N", "inchi": "InChI=1S/C16H12N2O2/c19-12-5-3-4-11(10-12)8-9-15(20)16-17-13-6-1-2-7-14(13)18-16/h1-10,19H,(H,17,18)/b9-8+", "smiles": "Oc1cccc(\\C=C\\C(=O)c2nc3ccccc3[nH]2)c1"}, {"compound_id": 3225568, "pref_name": "1,2-BENZENEDIAMINE, 4-BUTYL-", "inchikey": "WQEGHHLKDKIWKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2/c1-2-3-4-8-5-6-9(11)10(12)7-8/h5-7H,2-4,11-12H2,1H3", "smiles": "CCCCc1ccc(N)c(N)c1"}, {"compound_id": 3456287, "pref_name": "ETHYL 2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "JNYFNQWRGSQZQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl2NO4/c1-3-21-16(20)10(2)22-12-4-6-13(7-5-12)23-15-14(18)8-11(17)9-19-15/h4-10H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1"}, {"compound_id": 2324643, "pref_name": "GSK2816126", "inchikey": "FKSFKBQGSFSOSM-QFIPXVFZSA-N", "inchi": "InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1", "smiles": "CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21"}, {"compound_id": 3428415, "pref_name": "3-[3-BUTYL-4-(3-FLUORO-2'-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-4-CHLORO-N-PROPYL-BENZAMIDE ", "inchikey": "YWIJHCDHJCZLFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H39ClFN5O6S/c1-6-8-13-30-38-41(28-20-23(16-17-26(28)35)31(42)37-18-7-2)33(44)40(30)21-24-15-14-22(19-27(24)36)25-11-9-10-12-29(25)48(45,46)39-32(43)47-34(3,4)5/h9-12,14-17,19-20H,6-8,13,18,21H2,1-5H3,(H,37,42)(H,39,43)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(ccc4Cl)C(=O)NCCC"}, {"compound_id": 3458719, "pref_name": "N-BENZYL-5,7-DIMETHOXY-2-PHENYLQUINOLINE-4-AMINE", "inchikey": "ZCOHSLDTKONWKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N2O2/c1-27-19-13-22-24(23(14-19)28-2)21(25-16-17-9-5-3-6-10-17)15-20(26-22)18-11-7-4-8-12-18/h3-15H,16H2,1-2H3,(H,25,26)", "smiles": "COc1cc(OC)c2c(NCc3ccccc3)cc(nc2c1)c4ccccc4"}, {"compound_id": 3427786, "pref_name": "ISOVANILLIC ACID", "inchikey": "LBKFGYZQBSGRHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)", "smiles": "COc1ccc(cc1O)C(=O)O"}, {"compound_id": 3441697, "pref_name": "(+/-)-(3AR,9BS)-3A-IODO-7,8-DIMETHOXY-4,4-DIMETHYL-3A,9B-DIHYDRO-3H,4H-FURO-[3,2-C]CHROMEN-2-ONE", "inchikey": "GRPFAUKPBXXOEI-DZGCQCFKSA-N", "inchi": "InChI=1S/C15H17IO5/c1-14(2)15(16)7-12(17)20-13(15)8-5-10(18-3)11(19-4)6-9(8)21-14/h5-6,13H,7H2,1-4H3/t13-,15+/m0/s1", "smiles": "COc1cc2OC(C)(C)[C@@]3(I)CC(=O)O[C@H]3c2cc1OC"}, {"compound_id": 3212913, "pref_name": "PROPANAL, 2-METHYL-2-(METHYLDITHIO)-", "inchikey": "VLBWEJJOETYCSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10OS2/c1-5(2,4-6)8-7-3/h4H,1-3H3", "smiles": "CSSC(C)(C)C=O"}, {"compound_id": 3428394, "pref_name": "5-(4-{2-[1-(6-PHENYL-PYRIDIN-3-YL)-ETH-(E)-YLIDENEAMINOOXY]-ETHOXY}-BENZYL)-THIAZOLIDINE-2,4-DIONE ", "inchikey": "NQMQRRVMTPZWOL-OGLMXYFKSA-N", "inchi": "InChI=1S/C25H23N3O4S/c1-17(20-9-12-22(26-16-20)19-5-3-2-4-6-19)28-32-14-13-31-21-10-7-18(8-11-21)15-23-24(29)27-25(30)33-23/h2-12,16,23H,13-15H2,1H3,(H,27,29,30)/b28-17+", "smiles": "C\\C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)\\c3ccc(nc3)c4ccccc4"}, {"compound_id": 3436172, "pref_name": "2-(4-AMINOPHENYL)-6-(PIPERIDIN-1-YLMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "WXXIQUCIQOPODU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O2/c22-17-7-5-16(6-8-17)21-13-19(24)18-12-15(4-9-20(18)25-21)14-23-10-2-1-3-11-23/h4-9,12-13H,1-3,10-11,14,22H2", "smiles": "Nc1ccc(cc1)C2=CC(=O)c3cc(CN4CCCCC4)ccc3O2"}, {"compound_id": 3196003, "pref_name": "2-HYDROXYETHYL-3-(HYDROXYMETHYLPHOSPHINOYL)PROPION", "inchikey": "NBPZIGIKBFFYOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13O5P/c1-12(9,10)5-2-6(8)11-4-3-7/h7H,2-5H2,1H3,(H,9,10)", "smiles": "C[P](O)(=O)CCC(=O)OCCO"}, {"compound_id": 3201127, "pref_name": "CHLOROXYNIL", "inchikey": "YRSSHOVRSMQULE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H", "smiles": "Clc1cc(C#N)cc(Cl)c1O"}, {"compound_id": 3239854, "pref_name": "1-(3,5-BIS(PHENYLMETHOXY)PHENYL)-2-BROMOETHAN-1-ONE", "inchikey": "JIQMOQSQAVBFLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19BrO3/c23-14-22(24)19-11-20(25-15-17-7-3-1-4-8-17)13-21(12-19)26-16-18-9-5-2-6-10-18/h1-13H,14-16H2", "smiles": "BrCC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1"}, {"compound_id": 3202485, "pref_name": "6,7-DIHYDRO-2-METHYL-5H-1-PYRINDINE", "inchikey": "HOAJAZVXWNQMOV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11N/c1-7-5-6-8-3-2-4-9(8)10-7/h5-6H,2-4H2,1H3", "smiles": "N=1C(=CC=C2C1CCC2)C"}, {"compound_id": 3459113, "pref_name": "3-(3,4-DICHLOROPHENYL)-1-(2,4-DIHYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "ORXJQYDSWVMTMS-QHHAFSJGSA-N", "inchi": "InChI=1S/C15H10Cl2O3/c16-12-5-1-9(7-13(12)17)2-6-14(19)11-4-3-10(18)8-15(11)20/h1-8,18,20H/b6-2+", "smiles": "Oc1ccc(C(=O)\\C=C\\c2ccc(Cl)c(Cl)c2)c(O)c1"}, {"compound_id": 3429463, "pref_name": "1,4-DIETHOXYBENZENE", "inchikey": "VWGNFIQXBYRDCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-11-9-5-7-10(8-6-9)12-4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCOc1ccc(OCC)cc1"}, {"compound_id": 3242809, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, MONO[2-[(1-OXO-2-PROPENYL)OXY]ETHYL] ESTER", "inchikey": "ROZDMUUELHCVQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O6/c1-2-8(12)14-5-6-15-9(13)4-3-7(10)11/h2-4H,1,5-6H2,(H,10,11)/b4-3-", "smiles": "OC(=O)/C=CC(=O)OCCOC(=O)C=C"}, {"compound_id": 2125323, "pref_name": "SULFAMETHIZOLE", "inchikey": "VACCAVUAMIDAGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)", "smiles": "Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1"}, {"compound_id": 3193392, "pref_name": "SODIUM LAURYLTRIOXYETHYLENE SULFATE", "inchikey": "SXHLENDCVBIJFO-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H38O7S/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-14-23-15-16-24-17-18-25-26(19,20)21/h2-18H2,1H3,(H,19,20,21)", "smiles": "[Na+].CCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-]"}, {"compound_id": 3447430, "pref_name": "(E/Z)-SOXAZOL-3-YL(2-(PHENOXYMETHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "XODGKZHPCMJQGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3/c1-21-20-18(17-11-12-23-19-17)16-10-6-5-7-14(16)13-22-15-8-3-2-4-9-15/h2-12H,13H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccccc3"}, {"compound_id": 3427704, "pref_name": "(R)-3-BIPHENYL-4-YL-2-MERCAPTO-PROPIONIC ACID ", "inchikey": "CPBIZOLNPHDUOX-CQSZACIVSA-N", "inchi": "InChI=1S/C15H14O2S/c16-15(17)14(18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14,18H,10H2,(H,16,17)/t14-/m1/s1", "smiles": "OC(=O)[C@H](S)Cc1ccc(cc1)c2ccccc2"}, {"compound_id": 2321062, "pref_name": "CLASCOTERONE", "inchikey": "GPNHMOZDMYNCPO-PDUMRIMRSA-N", "inchi": "InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1", "smiles": "CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3449930, "pref_name": "4-(ISOPROPYLCARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL ETHANESULFONATE", "inchikey": "OMWYWISYLNBISB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3O4S/c1-5-18(15,16)17-10-8(6-13(4)12-10)9(14)11-7(2)3/h6-7H,5H2,1-4H3,(H,11,14)", "smiles": "CCS(=O)(=O)Oc1nn(C)cc1C(=O)NC(C)C"}, {"compound_id": 3241654, "pref_name": "1-METHYL 2-SULPHOOCTADECANOATE", "inchikey": "NRCIPQBRBAFTIA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H38O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(20)24-2)25(21,22)23/h18H,3-17H2,1-2H3,(H,21,22,23)", "smiles": "O=C(OC)C(CCCCCCCCCCCCCCCC)S(=O)(=O)O"}, {"compound_id": 3251360, "pref_name": "4-(2,3-DIHYDROXY-3-METHYLBUTOXY)-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE (OXYPEUCEDANIN HYDRATE)", "inchikey": "PEWFWDOPJISUOK-CYBMUJFWSA-N", "inchi": "InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1", "smiles": "CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O"}, {"compound_id": 3427199, "pref_name": "ETHYL 3-METHYL-4-(3-(PIPERIDIN-1-YL)PROPOXY)BENZOFURAN-2-CARBOXYLATE ", "inchikey": "MNBVXKNOKLAALS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO4/c1-3-23-20(22)19-15(2)18-16(9-7-10-17(18)25-19)24-14-8-13-21-11-5-4-6-12-21/h7,9-10H,3-6,8,11-14H2,1-2H3", "smiles": "CCOC(=O)c1oc2cccc(OCCCN3CCCCC3)c2c1C"}, {"compound_id": 3241857, "pref_name": "1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRYL 4-ETHOXYBENZENESULPHONATE", "inchikey": "JNVVHAUTUNBSEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17NO7S/c1-2-29-12-7-9-13(10-8-12)31(27,28)30-17-11-16(24)18-19(20(17)23)22(26)15-6-4-3-5-14(15)21(18)25/h3-11,24H,2,23H2,1H3", "smiles": "CCOc1ccc(cc1)S(=O)(=O)Oc1cc(O)c2C(=O)c3c(cccc3)C(=O)c2c1N"}, {"compound_id": 3223691, "pref_name": "ALLYXYCARB", "inchikey": "FBEHFRAORPEGFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O2/c1-6-8-18(9-7-2)15-12(3)10-14(11-13(15)4)20-16(19)17-5/h6-7,10-11H,1-2,8-9H2,3-5H3,(H,17,19)", "smiles": "CNC(=O)Oc1cc(C)c(N(CC=C)CC=C)c(C)c1"}, {"compound_id": 3217347, "pref_name": "C.I. SOLVENT RED 5", "inchikey": "VERRKUAVICFWGH-VHEBQXMUSA-N", "inchi": "InChI=1S/C16H12N4O2/c17-15-10-5-11-3-1-2-4-14(11)16(15)19-18-12-6-8-13(9-7-12)20(21)22/h1-10H,17H2/b19-18+", "smiles": "Nc1ccc2ccccc2c1N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3458694, "pref_name": "N-(SUCCINAMIDO)-2-[(3-BENZYL-4-OXO-6-METHYL-3H-QUINAZOLIN-2-YL)-THIO]ACETAMIDE", "inchikey": "FTXNRYVBAQNHJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O4S/c1-14-7-8-17-16(11-14)21(30)25(12-15-5-3-2-4-6-15)22(23-17)31-13-18(27)24-26-19(28)9-10-20(26)29/h2-8,11H,9-10,12-13H2,1H3,(H,24,27)", "smiles": "Cc1ccc2N=C(SCC(=O)NN3C(=O)CCC3=O)N(Cc4ccccc4)C(=O)c2c1"}, {"compound_id": 3243828, "pref_name": "3',6'-DIBUTOXYSPIRO(ISOBENZOFURAN-1(3H),9'-(9H)XANTHENE)-3-ONE", "inchikey": "NISVSXJMPPNUMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28O5/c1-3-5-15-30-19-11-13-23-25(17-19)32-26-18-20(31-16-6-4-2)12-14-24(26)28(23)22-10-8-7-9-21(22)27(29)33-28/h7-14,17-18H,3-6,15-16H2,1-2H3", "smiles": "CCCCOc1cc2c(cc1)C1(OC(=O)c3ccccc13)c1c(O2)cc(OCCCC)cc1"}, {"compound_id": 3457318, "pref_name": "2-FLUOROMETHYL-5,6-DIMETHYLTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE", "inchikey": "IIIPMHVVDAFIIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9FN2OS/c1-4-5(2)14-9-7(4)8(13)11-6(3-10)12-9/h3H2,1-2H3,(H,11,12,13)", "smiles": "Cc1sc2N=C(CF)NC(=O)c2c1C"}, {"compound_id": 3458399, "pref_name": "4-BENZYL-5-HYDROXY-1,3-BIS(3-(METHYLAMINO)BENZYL)-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "ZCFIQBOFDHNLOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H40N4O2/c1-36-30-17-9-15-28(21-30)24-38-32(20-19-26-11-5-3-6-12-26)34(40)33(23-27-13-7-4-8-14-27)39(35(38)41)25-29-16-10-18-31(22-29)37-2/h3-18,21-22,32-34,36-37,40H,19-20,23-25H2,1-2H3", "smiles": "CNc1cccc(CN2C(CCc3ccccc3)C(O)C(Cc4ccccc4)N(Cc5cccc(NC)c5)C2=O)c1"}, {"compound_id": 3430501, "pref_name": "3-OXO-29-HYDROXYFRIEDELANE", "inchikey": "NAOCHKKFDYTOII-MGIZKUGISA-N", "inchi": "InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1", "smiles": "C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@](C)(CO)CC[C@]5(C)CC[C@]34C"}, {"compound_id": 3255421, "pref_name": "SODIUM 5-CHLORO-4-ETHYL-2-[(2-HYDROXY-1-NAPHTHYL)AZO]BENZENESULPHONATE", "inchikey": "UWIFGBJXYYEESZ-UHFFFAOYSA-M", "inchi": "InChI=1/C18H15ClN2O4S.Na/c1-2-11-9-15(17(10-14(11)19)26(23,24)25)20-21-18-13-6-4-3-5-12(13)7-8-16(18)22;/h3-10,22H,2H2,1H3,(H,23,24,25);/q;+1/p-1", "smiles": "[Na+].CCc3cc(N=Nc1c2ccccc2ccc1O)c(cc3Cl)S([O-])(=O)=O"}, {"compound_id": 3454652, "pref_name": "N2,N4-DIETHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "VLKWQQFBFMQSNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12F3N5/c1-3-12-6-14-5(8(9,10)11)15-7(16-6)13-4-2/h3-4H2,1-2H3,(H2,12,13,14,15,16)", "smiles": "CCNc1nc(NCC)nc(n1)C(F)(F)F"}, {"compound_id": 3211728, "pref_name": "TRI-ALLATE", "inchikey": "MWBPRDONLNQCFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3", "smiles": "CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl"}, {"compound_id": 3442994, "pref_name": "1-CYCLOBUTYL-7-(3-METHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "KXEWZCBVOPPGIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3/c1-12-10-21(8-7-20-12)14-5-6-15-17(9-14)22(13-3-2-4-13)11-16(18(15)23)19(24)25/h5-6,9,11-13,20H,2-4,7-8,10H2,1H3,(H,24,25)", "smiles": "CC1CN(CCN1)c2ccc3C(=O)C(=CN(C4CCC4)c3c2)C(=O)O"}, {"compound_id": 2127812, "pref_name": "PHENDIMETRAZINE", "inchikey": "MFOCDFTXLCYLKU-CMPLNLGQSA-N", "inchi": "InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1", "smiles": "C[C@H]1[C@H](c2ccccc2)OCCN1C"}, {"compound_id": 3431683, "pref_name": "6-(1H-INDOL-3-YL)-3-PHENYLIMIDAZO[1,2-A]PYRAZINE", "inchikey": "RDCXYKPGYVPUGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N4/c1-2-6-14(7-3-1)19-11-23-20-12-22-18(13-24(19)20)16-10-21-17-9-5-4-8-15(16)17/h1-13,21H", "smiles": "c1ccc(cc1)c2cnc3cnc(cn23)c4c[nH]c5ccccc45"}, {"compound_id": 3441227, "pref_name": "5-(4-NITROPHENYL)-6-THIOXO-6,7-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "UKWKUUACZZKBNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7N5O3S/c17-10-8-5-12-14-9(8)13-11(20)15(10)6-1-3-7(4-2-6)16(18)19/h1-5H,(H2,12,13,14,20)", "smiles": "[O-][N+](=O)c1ccc(cc1)N2C(=S)Nc3[nH]ncc3C2=O"}, {"compound_id": 3437078, "pref_name": "8-CHLORO-4-CYCLOHEXYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "LWLWAKUSUIGTOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClNO2/c15-11-7-4-8-12-14(11)18-9-13(17)16(12)10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2", "smiles": "Clc1cccc2N(C3CCCCC3)C(=O)COc12"}, {"compound_id": 3261980, "pref_name": "1H-AZEPIN-1-AMINE, HEXAHYDRO-", "inchikey": "UGBKOURNNQREPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2/c7-8-5-3-1-2-4-6-8/h1-7H2", "smiles": "NN1CCCCCC1"}, {"compound_id": 3433806, "pref_name": "5-AMINO-3-(BENZYLTHIO)-6-(4-FLUOROPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "GPLAKUMUIICMNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19FN6OS/c25-17-11-13-18(14-12-17)27-24-28-21-20(23(32)30(24)26)22(33-15-16-7-3-1-4-8-16)29-31(21)19-9-5-2-6-10-19/h1-14H,15,26H2,(H,27,28)", "smiles": "NN1C(=Nc2c(C1=O)c(SCc3ccccc3)nn2c4ccccc4)Nc5ccc(F)cc5"}, {"compound_id": 3224721, "pref_name": "3-ETHYL-2,5-DIMETHYLBENZOTHIAZOLIUM IODIDE", "inchikey": "SDRAKXLNMLPVHD-UHFFFAOYSA-M", "inchi": "InChI=1/C11H14NS.HI/c1-4-12-9(3)13-11-6-5-8(2)7-10(11)12;/h5-7H,4H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].S1C=2C=CC(=CC2[N+](=C1C)CC)C"}, {"compound_id": 3200067, "pref_name": "CIS-2-(BROMOMETHYL)-2-(2,4-DICHLOROPHENYL)-1,3-DIOXOLANE-4-YLMETHYL BENZOATE", "inchikey": "OXUPOIXSQGXRGF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15BrCl2O4/c19-11-18(15-7-6-13(20)8-16(15)21)24-10-14(25-18)9-23-17(22)12-4-2-1-3-5-12/h1-8,14H,9-11H2", "smiles": "O=C(OCC1OC(OC1)(C2=CC=C(Cl)C=C2Cl)CBr)C=3C=CC=CC3"}, {"compound_id": 3247930, "pref_name": "2,3-DIPHENYL-1H-INDOLE", "inchikey": "GYGKJNGSQQORRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)21-20(19)16-11-5-2-6-12-16/h1-14,21H", "smiles": "[nH]1c2c(cccc2)c(c1c1ccccc1)c1ccccc1"}, {"compound_id": 3233642, "pref_name": "1-[[(1-OXOOCTADECYL)AMINO]METHYL]PYRIDINIUM CHLORIDE", "inchikey": "XAVCZNYPFYJSJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H42N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-24(27)25-23-26-21-18-16-19-22-26;/h16,18-19,21-22H,2-15,17,20,23H2,1H3;1H", "smiles": "[Cl-].O=C(NC[N+]=1C=CC=CC1)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3223092, "pref_name": "SODIUM N-METHYL-N-OLEOYLTAURATE", "inchikey": "IZWPGJFSBABFGL-GMFCBQQYSA-M", "inchi": "InChI=1/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26;/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCC=C/CCCCCCCC(=O)N(C)CCS(=O)(=O)[O-]"}, {"compound_id": 3457699, "pref_name": "3-(4-BROMOBENZYL)-6-IODO-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "UAOQHBSGQFPWDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12BrIN2O/c1-10-19-15-7-6-13(18)8-14(15)16(21)20(10)9-11-2-4-12(17)5-3-11/h2-8H,9H2,1H3", "smiles": "CC1=Nc2ccc(I)cc2C(=O)N1Cc3ccc(Br)cc3"}, {"compound_id": 3230145, "pref_name": "6'-N-ACETYLSISOMICIN", "inchikey": "MPHWRXDRITYEGT-UHFFFAOYSA-N", "inchi": "InChI=1/C21H39N5O8/c1-9(27)26-7-10-4-5-11(22)19(32-10)34-21(2)8-31-20(16(30)18(21)25-3)33-17-13(24)6-12(23)14(28)15(17)29/h4,11-20,25,28-30H,5-8,22-24H2,1-3H3,(H,26,27)", "smiles": "O=C(NCC=1OC(OC2(C)COC(OC3C(O)C(O)C(N)CC3N)C(O)C2NC)C(N)CC1)C"}, {"compound_id": 3428017, "pref_name": "(E)-4,4'-(ETHENE-1,2-DIYL)DIBENZENE-1,2-DIOL ", "inchikey": "DZYRGJKHEGXOCR-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O4/c15-11-5-3-9(7-13(11)17)1-2-10-4-6-12(16)14(18)8-10/h1-8,15-18H/b2-1+", "smiles": "Oc1ccc(\\C=C\\c2ccc(O)c(O)c2)cc1O"}, {"compound_id": 3249597, "pref_name": "AMINES, TALLOW, 5+4 EO (R=H)", "inchikey": "GVTWUFXYVQQBNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39NO9/c20-3-7-24-11-15-26-13-9-22-5-1-19-2-6-23-10-14-27-17-18-28-16-12-25-8-4-21/h19-21H,1-18H2", "smiles": "OCCOCCOCCOCCNCCOCCOCCOCCOCCO"}, {"compound_id": 3210150, "pref_name": "PIRRALKONIUM BROMIDE", "inchikey": "VMIYNXFWQJSJDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72N3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-38(6,30-21-27-36-32(2)23-24-33(36)3)31-22-28-37-34(4)25-26-35(37)5/h32-35H,7-31H2,1-6H3/q+1", "smiles": "[Br-].CCCCCCCCCCCCCCCC[N+](C)(CCCN1C(C)CCC1C)CCCN2C(C)CCC2C"}, {"compound_id": 3222454, "pref_name": "TP_3110", "inchikey": "WAPSGUWABMNCRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2O3/c14-9-4-2-1-3-7(9)11(16)8-5-6-10(15)13(18)12(8)17/h1-6,17-18H", "smiles": "Oc1c(O)c(ccc1Cl)C(=O)c1ccccc1Cl"}, {"compound_id": 2125351, "pref_name": "TAFLUPROST", "inchikey": "WSNODXPBBALQOF-VEJSHDCNSA-N", "inchi": "InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1", "smiles": "CC(C)OC(=O)CCC/C=C\\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O"}, {"compound_id": 3256025, "pref_name": "PHENYL VALERATE", "inchikey": "MVIMPQVBUPCHEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3", "smiles": "CCCCC(=O)Oc1ccccc1"}, {"compound_id": 3199886, "pref_name": "A,A,A,2-TETRAFLUOROTOLUENE", "inchikey": "BGVGHYOIWIALFF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H", "smiles": "FC=1C=CC=CC1C(F)(F)F"}, {"compound_id": 3210156, "pref_name": "METHYL 6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-ENE-2-BUTYRATE", "inchikey": "MBUKQPVDYQVJCI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-14(2)11-8-7-10(12(14)9-11)5-4-6-13(15)16-3/h7,11-12H,4-6,8-9H2,1-3H3", "smiles": "O=C(OC)CCCC1=CCC2CC1C2(C)C"}, {"compound_id": 3430349, "pref_name": "N4-BENZYL-N6-ISOPROPYL-2-(4-(METHYLSULFONYL)PHENYL)PYRIMIDINE-4,6-DIAMINE ", "inchikey": "FBTUDRDQFRSCDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O2S/c1-15(2)23-20-13-19(22-14-16-7-5-4-6-8-16)24-21(25-20)17-9-11-18(12-10-17)28(3,26)27/h4-13,15H,14H2,1-3H3,(H2,22,23,24,25)", "smiles": "CC(C)Nc1cc(NCc2ccccc2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3255756, "pref_name": "1,2-ETHANEDIAMINE, N'-[2-(DIETHYLAMINO)ETHYL]-N,N-DIETHYL-", "inchikey": "UICCSKORMGVRCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H29N3/c1-5-14(6-2)11-9-13-10-12-15(7-3)8-4/h13H,5-12H2,1-4H3", "smiles": "CCN(CC)CCNCCN(CC)CC"}, {"compound_id": 3122853, "pref_name": "BUFLOMEDIL", "inchikey": "OWYLAEYXIQKAOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3", "smiles": "COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1"}, {"compound_id": 3253225, "pref_name": "THIOPHENE-2-CARBOXYLIC ACID HYDRAZIDE", "inchikey": "SOGBOGBTIKMGFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2OS/c6-7-5(8)4-2-1-3-9-4/h1-3H,6H2,(H,7,8)", "smiles": "NNC(=O)c1cccs1"}, {"compound_id": 3260625, "pref_name": "OXYDISULFOTON", "inchikey": "UPUGLJYNCXXUQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3", "smiles": "CCOP(=S)(OCC)SCCS(=O)CC"}, {"compound_id": 3259608, "pref_name": "2,6-NONADIENENITRILE", "inchikey": "DSOXXQLCMAEPEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8H,2,5-6H2,1H3/b4-3+,8-7-", "smiles": "CC/C=C/CC/C=CC#N"}, {"compound_id": 3238030, "pref_name": "1,1-DIMETHYLINDAN-4-OL", "inchikey": "FCCRASGUAOTJHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-11(2)7-6-8-9(11)4-3-5-10(8)12/h3-5,12H,6-7H2,1-2H3", "smiles": "CC1(C)CCc2c1cccc2O"}, {"compound_id": 3440103, "pref_name": "3-(2-METHOXYPHENETHYL)-4-(2-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "BSRXGJACQDFUFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3/c1-23-15-9-5-3-7-13(15)11-12-17-19-20-18(22)21(17)14-8-4-6-10-16(14)24-2/h3-10H,11-12H2,1-2H3,(H,20,22)", "smiles": "COc1ccccc1CCC2=NNC(=O)N2c3ccccc3OC"}, {"compound_id": 3228364, "pref_name": "TETRAPHENYLTIN", "inchikey": "CRHIAMBJMSSNNM-UHFFFAOYSA-N", "inchi": "InChI=1/4C6H5.Sn/c4*1-2-4-6-5-3-1;/h4*1-5H;/rC24H20Sn/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H", "smiles": "C=1C=CC(=CC1)[Sn](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4"}, {"compound_id": 3253445, "pref_name": "3-ALLYL-2-[3-[3-ALLYLBENZOTHIAZOL-2(3H)-YLIDENE]PROP-1-ENYL]BENZOTHIAZOLIUM BROMIDE", "inchikey": "YAGAKRLBKZLCNW-UHFFFAOYSA-M", "inchi": "InChI=1/C23H21N2S2.BrH/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23;/h3-15H,1-2,16-17H2;1H/q+1;/p-1", "smiles": "[Br-].S1C=2C=CC=CC2N(C1=CC=CC=3SC=4C=CC=CC4[N+]3CC=C)CC=C"}, {"compound_id": 3238789, "pref_name": "4,6-DIMETHOXY-2-(METHYLSULFONYL)PYRIMIDINE", "inchikey": "ITDVJJVNAASTRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O4S/c1-12-5-4-6(13-2)9-7(8-5)14(3,10)11/h4H,1-3H3", "smiles": "COc1cc(OC)nc(n1)[S](C)(=O)=O"}, {"compound_id": 2319324, "pref_name": "DEUTIVACAFTOR", "inchikey": "PURKAOJPTOLRMP-ASMGOKTBSA-N", "inchi": "InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/i4D3,5D3,6D3", "smiles": "[2H]C([2H])([2H])C(c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)(C([2H])([2H])[2H])C([2H])([2H])[2H]"}, {"compound_id": 3261041, "pref_name": "NIFLUMIC ACID MET 44 -540", "inchikey": "CBBLBIYOFLEWLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23F3N4O8/c24-23(25,26)12-3-1-4-13(11-12)28-19-14(5-2-10-27-19)20(35)29-15(6-8-17(31)32)21(36)30-16(22(37)38)7-9-18(33)34/h1-5,10-11,15-16H,6-9H2,(H,27,28)(H,29,35)(H,30,36)(H,31,32)(H,33,34)(H,37,38)", "smiles": "FC(F)(c1cc(Nc2ncccc2C(NC(CCC(O)=O)C(NC(CCC(O)=O)C(O)=O)=O)=O)ccc1)F"}, {"compound_id": 3260685, "pref_name": "PRIMIDOLOL", "inchikey": "RETPFDTUCPKFEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O4/c1-12-5-3-4-6-15(12)24-11-14(21)9-18-7-8-20-10-13(2)16(22)19-17(20)23/h3-6,10,14,18,21H,7-9,11H2,1-2H3,(H,19,22,23)", "smiles": "Cc1ccccc1OCC(O)CNCCN2C=C(C)C(=O)NC2=O"}, {"compound_id": 2321974, "pref_name": "TEPILAMIDE FUMARATE", "inchikey": "AKUGRXRLHCCENI-VOTSOKGWSA-N", "inchi": "InChI=1S/C11H17NO5/c1-4-12(5-2)9(13)8-17-11(15)7-6-10(14)16-3/h6-7H,4-5,8H2,1-3H3/b7-6+", "smiles": "CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC"}, {"compound_id": 3251190, "pref_name": "3-AMINOBUTAN-1-OL", "inchikey": "AGMZSYQMSHMXLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3", "smiles": "CC(N)CCO"}, {"compound_id": 3260124, "pref_name": "2-BROMO-N-[2-(2-FLUOROBENZOYL)-4-NITROPHENYL]ACETAMIDE", "inchikey": "DGIHQJAKOHGCOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10BrFN2O4/c16-8-14(20)18-13-6-5-9(19(22)23)7-11(13)15(21)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,18,20)", "smiles": "O=C(C=1C=CC=CC1F)C2=CC(=CC=C2NC(=O)CBr)[N+](=O)[O-]"}, {"compound_id": 3197228, "pref_name": "MYRISTYL MYRISTATE", "inchikey": "DZKXJUASMGQEMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC"}, {"compound_id": 2321187, "pref_name": "MSC-2363318A", "inchikey": "HXAUJHZZPCBFPN-QGZVFWFLSA-N", "inchi": "InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1", "smiles": "NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12"}, {"compound_id": 3433693, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-OXO-2-(PHENYLAMINO)ACETATE", "inchikey": "IIAPPRBOSQFKJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12BrClF3N3O3/c22-16-15(10-27)17(12-6-8-13(23)9-7-12)29(18(16)21(24,25)26)11-32-20(31)19(30)28-14-4-2-1-3-5-14/h1-9H,11H2,(H,28,30)", "smiles": "FC(F)(F)c1c(Br)c(C#N)c(c2ccc(Cl)cc2)n1COC(=O)C(=O)Nc3ccccc3"}, {"compound_id": 3440642, "pref_name": "4,5,14,15-TETRAOXATETRACYCLO[6.4.1.1^{2,7}.1^{3,6}]PENTADECAN-13-ONE", "inchikey": "QIYMINSMCJZOFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O5/c12-7-5-3-1-2-4-6(7)9-11-14-10(15-16-11)8(5)13-9/h5-6,8-11H,1-4H2", "smiles": "O=C1C2CCCCC1C3OC2C4OOC3O4"}, {"compound_id": 3434055, "pref_name": "(E)-4-ETHOXY-3-METHYL-4-OXOBUT-2-EN-2-YL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE", "inchikey": "SKWMRSGABDORKM-VAWYXSNFSA-N", "inchi": "InChI=1S/C21H17ClF3NO7/c1-4-31-19(27)11(2)12(3)32-20(28)15-10-14(6-7-17(15)26(29)30)33-18-8-5-13(9-16(18)22)21(23,24)25/h5-10H,4H2,1-3H3/b12-11+", "smiles": "CCOC(=O)\\C(=C(/C)\\OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-])\\C"}, {"compound_id": 3208810, "pref_name": "1,1'-(P-TOLYLIMINO)DIPROPAN-2-OL", "inchikey": "JFZVSHAMRZPOPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO2/c1-10-4-6-13(7-5-10)14(8-11(2)15)9-12(3)16/h4-7,11-12,15-16H,8-9H2,1-3H3", "smiles": "CC(O)CN(CC(C)O)c1ccc(C)cc1"}, {"compound_id": 3456224, "pref_name": "6-METHYL-2-(METHYLAMINO)PYRIMIDIN-4-YL DIMETHYLCARBAMATE", "inchikey": "GGCCGQKORWUCKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N4O2/c1-6-5-7(12-8(10-2)11-6)15-9(14)13(3)4/h5H,1-4H3,(H,10,11,12)", "smiles": "CNc1nc(C)cc(OC(=O)N(C)C)n1"}, {"compound_id": 3196374, "pref_name": "BENZENAMINE, 4,4'-[[1,1'-BIPHENYL]-2,5-DIYLBIS(OXY)]BIS-", "inchikey": "JWRLKLYWXKMAFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2O2/c25-18-6-10-20(11-7-18)27-22-14-15-24(28-21-12-8-19(26)9-13-21)23(16-22)17-4-2-1-3-5-17/h1-16H,25-26H2", "smiles": "NC1=CC=C(OC2=CC(=C(OC3=CC=C(N)C=C3)C=C2)C2=CC=CC=C2)C=C1"}, {"compound_id": 2127640, "pref_name": "ORTATAXEL", "inchikey": "BWKDAMBGCPRVPI-ZQRPHVBESA-N", "inchi": "InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32-,34-,35-,42+,43-,44+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C4(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O"}, {"compound_id": 3442010, "pref_name": "2-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)-2-THIOCYANATOACETONITRILE", "inchikey": "BIZUWHGBNACHKP-ZRDIBKRKSA-N", "inchi": "InChI=1S/C12H10ClN5S/c13-11-2-1-9(6-17-11)7-18-4-3-16-12(18)10(5-14)19-8-15/h1-2,6,16H,3-4,7H2/b12-10+", "smiles": "Clc1ccc(CN2CCN/C/2=C(\\SC#N)/C#N)cn1"}, {"compound_id": 3230331, "pref_name": "N-HYDROXY-BENZIDINE O-ACETYL", "inchikey": "VFVUONTVQXSSGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O2/c1-10(17)18-16-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9,16H,15H2,1H3", "smiles": "CC(=O)ONc1ccc(cc1)c1ccc(cc1)N"}, {"compound_id": 3221559, "pref_name": "2,4-DIOXO-3-AZASPIRO[5.5]UNDECANE-1,5-DICARBONITRILE", "inchikey": "YDDZHTSOBDNNMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13N3O2/c13-6-8-10(16)15-11(17)9(7-14)12(8)4-2-1-3-5-12/h8-9H,1-5H2,(H,15,16,17)", "smiles": "N#CC1C(=O)NC(=O)C(C#N)C21CCCCC2"}, {"compound_id": 3210644, "pref_name": "FER 1443", "inchikey": "POPOYOKQQAEISW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)", "smiles": "Clc1ccc2C(=O)NSc2c1"}, {"compound_id": 3445964, "pref_name": "N'-(2-HYDROXYBENZOYL)-6-METHYL-4-(3-NITROPHENYL)-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOHYDRAZIDE", "inchikey": "VDDQRHLUBXHUBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O6/c1-10-15(18(27)23-22-17(26)13-7-2-3-8-14(13)25)16(21-19(28)20-10)11-5-4-6-12(9-11)24(29)30/h2-9,16,25H,1H3,(H,22,26)(H,23,27)(H2,20,21,28)", "smiles": "CC1=C(C(NC(=O)N1)c2cccc(c2)[N+](=O)[O-])C(=O)NNC(=O)c3ccccc3O"}, {"compound_id": 3451248, "pref_name": "1-(3,5-DIMETHOXYPHENYL)-4-HYDROXY-3-(HYDROXYMETHYL)-6,7-DIMETHOXYNAPHTHALENE-2-CARBOXYLIC ACID LACTONE", "inchikey": "ZMLBFYARZGFLBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20O7/c1-25-12-5-11(6-13(7-12)26-2)19-14-8-17(27-3)18(28-4)9-15(14)21(23)16-10-29-22(24)20(16)19/h5-9,23H,10H2,1-4H3", "smiles": "COc1cc(OC)cc(c1)c2c3C(=O)OCc3c(O)c4cc(OC)c(OC)cc24"}, {"compound_id": 3194267, "pref_name": "N,N'-ETHYLENEDI-L-ASPARTIC ACID", "inchikey": "VKZRWSNIWNFCIQ-WDSKDSINSA-N", "inchi": "InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1", "smiles": "OC(=O)C[C@H](NCCN[C@@H](CC(O)=O)C(O)=O)C(O)=O"}, {"compound_id": 3232580, "pref_name": "3-HYDROXY-2,2-DIMETHYLPROPYL ACRYLATE", "inchikey": "MRIKSZXJKCQQFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-4-7(10)11-6-8(2,3)5-9/h4,9H,1,5-6H2,2-3H3", "smiles": "CC(C)(CO)COC(=O)C=C"}, {"compound_id": 3219113, "pref_name": "2,4-IMIDAZOLIDINEDIONE, 5-ETHOXY-1-(PHENYLMETHYL)-", "inchikey": "FUQZCDCFSMSNBP-UHFFFAOYSA-N", "smiles": "O=C1NC(C(OCC)N1CC2=CC=CC=C2)=O"}, {"compound_id": 3225862, "pref_name": "4-[1-[[[5-[[4-[2,4-BIS(TERT-PENTYL)PHENOXY]-1-OXOBUTYL]AMINO]-2-CHLOROPHENYL]AMINO]CARBONYL]-3,3-DIMETHYL-2-OXOBUTOXY]BENZOIC ACID", "inchikey": "UHUHWJMSXWDGAT-UHFFFAOYSA-N", "inchi": "InChI=1/C40H51ClN2O7/c1-10-39(6,7)26-16-21-32(29(23-26)40(8,9)11-2)49-22-12-13-33(44)42-27-17-20-30(41)31(24-27)43-36(46)34(35(45)38(3,4)5)50-28-18-14-25(15-19-28)37(47)48/h14-21,23-24,34H,10-13,22H2,1-9H3,(H,42,44)(H,43,46)(H,47,48)", "smiles": "O=C(O)C1=CC=C(OC(C(=O)NC2=CC(=CC=C2Cl)NC(=O)CCCOC3=CC=C(C=C3C(C)(C)CC)C(C)(C)CC)C(=O)C(C)(C)C)C=C1"}, {"compound_id": 3206118, "pref_name": "NONACOS-14-YNE", "inchikey": "JYLPUGDQADDKAY-UHFFFAOYSA-N", "inchi": "InChI=1/C29H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3", "smiles": "C(#CCCCCCCCCCCCCCC)CCCCCCCCCCCCC"}, {"compound_id": 3442471, "pref_name": "ETHYL 3-(5-(ALLYLOXY)-4-CHLORO-2-FLUOROPHENYL)-7-(METHYLTHIO)-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "ZVBTYSOTHYKLJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClFN5O4S/c1-4-6-28-12-8-11(10(19)7-9(12)18)23-17(26)24-14(20-22-23)13(15(21-24)29-3)16(25)27-5-2/h4,7-8H,1,5-6H2,2-3H3", "smiles": "CCOC(=O)c1c(SC)nn2C(=O)N(N=Nc12)c3cc(OCC=C)c(Cl)cc3F"}, {"compound_id": 3258379, "pref_name": "DILOXANIDE", "inchikey": "GZZZSOOGQLOEOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2NO2/c1-12(9(14)8(10)11)6-2-4-7(13)5-3-6/h2-5,8,13H,1H3", "smiles": "CN(C(=O)C(Cl)Cl)c1ccc(O)cc1"}, {"compound_id": 3220395, "pref_name": "D-GLUCONIC ACID, COMPD. WITH N1,N14-BIS(4-CHLOROPHENYL)-3,12-DIIMINO-2,4,11,13-TETRAAZATETRADECANEDIIMIDAMIDE (2:1)", "inchikey": "YZIYKJHYYHPJIB-UUPCJSQJSA-N", "inchi": "InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1"}, {"compound_id": 3217462, "pref_name": "CARBAMIC ACID, N-\u200b[(1S)\u200b-\u200b2-\u200b[(1S,\u200b3S,\u200b5S)\u200b-\u200b3-\u200bCYANO-\u200b2-\u200bAZABICYCLO[3.1.0]\u200bHEX-\u200b2-\u200bYL]\u200b-\u200b1-\u200b(3-\u200bHYDROXYTRICYCLO[3.3.\u200b1.13,\u200b7]\u200bDEC-\u200b1-\u200bYL)\u200b-\u200b2-\u200bOXOETHYL]\u200b-\u200b, 1,\u200b1-\u200bDIMETHYLETHYL ESTER", "inchikey": "DZEAFYQJPRVNIQ-FPXKHEBGSA-N", "inchi": "InChI=1/C23H33N3O4/c1-21(2,3)30-20(28)25-18(19(27)26-16(11-24)5-15-6-17(15)26)22-7-13-4-14(8-22)10-23(29,9-13)12-22/h13-18,29H,4-10,12H2,1-3H3,(H,25,28)/t13?,14?,15-,16+,17+,18-,22?,23?/s2", "smiles": "CC(C)(C)OC(=O)NC(C(=O)N1C2CC2CC1C#N)C12CC3CC(CC(O)(C3)C1)C2"}, {"compound_id": 3260666, "pref_name": "1-[(3,3-DIPHENYLPROPYL)(METHYL)AMINO]-2-METHYLPROPAN-2-OL", "inchikey": "MQWDISMNBYOLAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO/c1-20(2,22)16-21(3)15-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3", "smiles": "CN(CCC(c1ccccc1)c1ccccc1)CC(C)(C)O"}, {"compound_id": 3262369, "pref_name": "DIMETHYLTHIOXOSTANNANE", "inchikey": "RVMIAWRQTOWLOY-UHFFFAOYSA-N", "inchi": "InChI=1/2CH3.S.Sn/h2*1H3;;/rC2H6SSn/c1-4(2)3/h1-2H3", "smiles": "S=[Sn](C)C"}, {"compound_id": 3254654, "pref_name": "3,3'-OXYBIS-2-BUTANOL", "inchikey": "GWHZXOQHXAXFQK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O3/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3", "smiles": "CC(O)C(C)OC(C)C(C)O"}, {"compound_id": 3249545, "pref_name": "BENZOIC ACID, 2-[[(2-ETHYLHEXYL)METHYLAMINO]CARBONYL]-, COMPD. WITH2,2',2''-NITRILOTRIS[ETHANOL] (1:1)", "inchikey": "RHKSXKSWCDDUKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO3.C6H15NO3/c1-4-6-9-13(5-2)12-18(3)16(19)14-10-7-8-11-15(14)17(20)21;8-4-1-7(2-5-9)3-6-10/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,20,21);8-10H,1-6H2", "smiles": "OCCN(CCO)CCO.CCCCC(CC)CN(C)C(=O)C1=CC=CC=C1C(O)=O"}, {"compound_id": 3452129, "pref_name": "2,8-BIS(3-CHLOROPHENYL)-4H,6H-PYRANO[3,2-G]CHROMENE-4,6-DIONE", "inchikey": "WTBOQTPQGYKSEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H12Cl2O4/c25-15-5-1-3-13(7-15)21-10-19(27)17-9-18-20(28)11-22(14-4-2-6-16(26)8-14)30-24(18)12-23(17)29-21/h1-12H", "smiles": "Clc1cccc(c1)C2=CC(=O)c3cc4C(=O)C=C(Oc4cc3O2)c5cccc(Cl)c5"}, {"compound_id": 3243277, "pref_name": "AC1LDIC9", "inchikey": "GKTWGGQPFAXNFI-OAHLLOKOSA-N", "inchi": "InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m1/s1", "smiles": "COC(=O)[C@@H](c1ccccc1Cl)N1CCc2c(ccs2)C1"}, {"compound_id": 3195652, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 9 EO", "inchikey": "DTKJQKQFDUDXSS-OUKQBFOZSA-N", "inchi": "InChI=1S/C36H73NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-21-23-40-25-27-42-29-31-44-33-35-46-36-34-45-32-30-43-28-26-41-24-22-39-20-18-37/h12-13H,2-11,14-37H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 2321356, "pref_name": "4-ISOTHIOUREIDOBUTYRONITRILE", "inchikey": "PRDJGNVQBVXXEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8)", "smiles": "N#CCCCSC(=N)N"}, {"compound_id": 2319490, "pref_name": "ADENOSINE PHOSPHATE", "inchikey": "UDMBCSSLTHHNCD-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O"}, {"compound_id": 3454681, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((4-(TRIFLUOROMETHYL)PHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "OTHBOVAXSPPOFJ-XQNSMLJCSA-N", "inchi": "InChI=1S/C18H17F3N2O3/c1-22-17(24)16(23-25-2)15-6-4-3-5-12(15)11-26-14-9-7-13(8-10-14)18(19,20)21/h3-10H,11H2,1-2H3,(H,22,24)/b23-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(cc2)C(F)(F)F"}, {"compound_id": 2324510, "pref_name": "MOLNUPIRAVIR", "inchikey": "HTNPEHXGEKVIHG-QCNRFFRDSA-N", "inchi": "InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1", "smiles": "CC(C)C(=O)OC[C@H]1O[C@@H](n2cc/c(=N\\O)[nH]c2=O)[C@H](O)[C@@H]1O"}, {"compound_id": 3243885, "pref_name": "PYRIDINE, 2-(2-(DIMETHYLAMINO)ETHYLAMINO)-", "inchikey": "PBPMFHCGVZTYHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3/c1-12(2)8-7-11-9-5-3-4-6-10-9/h3-6H,7-8H2,1-2H3,(H,10,11)", "smiles": "CN(C)CCNc1ccccn1"}, {"compound_id": 3196845, "pref_name": "[S-(E)]-3,7,11-TRIMETHYLDODECA-1,6,10-TRIEN-3-OL", "inchikey": "FQTLCLSUCSAZDY-ATGUSINASA-N", "inchi": "InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1", "smiles": "CC(C)=CCC/C(C)=C/CC[C@](C)(O)C=C"}, {"compound_id": 3235538, "pref_name": "TIVANIDAZOLE", "inchikey": "FAMHRHPGWNQVGW-FNORWQNLSA-N", "inchi": "InChI=1S/C11H13N5O2S/c1-4-9-13-14-11(19-9)7(2)5-8-12-6-10(15(8)3)16(17)18/h5-6H,4H2,1-3H3/b7-5+", "smiles": "CCc1sc(nn1)C(/C)=C/c2ncc(n2C)[N+]([O-])=O"}, {"compound_id": 3208893, "pref_name": "(2E)-4-[4-(2-CHLOROPHENYL)PIPERAZIN-1-YL]-4-OXOBUT-2-ENOIC ACID", "inchikey": "AXXAWJZEEQXNHQ-AATRIKPKSA-N", "inchi": "InChI=1S/C14H15ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+", "smiles": "OC(=O)C=CC(=O)N1CCN(CC1)c1ccccc1Cl"}, {"compound_id": 3251802, "pref_name": "2-BROMO-4-FLUOROPHENOL", "inchikey": "MEYRABVEYCFHHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrFO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H", "smiles": "Oc1ccc(F)cc1Br"}, {"compound_id": 3430692, "pref_name": "7-(2-(HYDROXYIMINO)-2-PHENYLETHOXY)-3-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "HTIKZAXQEFXMHI-FLFQWRMESA-N", "inchi": "InChI=1S/C23H17NO4/c25-23-19-12-11-18(27-15-21(24-26)17-9-5-2-6-10-17)13-22(19)28-14-20(23)16-7-3-1-4-8-16/h1-14,26H,15H2/b24-21-", "smiles": "O\\N=C(\\COc1ccc2C(=O)C(=COc2c1)c3ccccc3)/c4ccccc4"}, {"compound_id": 3431002, "pref_name": "SID102066 ", "inchikey": "MJHFWRDRSUAJIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClO2/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15H,9H2", "smiles": "Clc1cccc(c1)C2CC(=O)c3ccccc3O2"}, {"compound_id": 3246595, "pref_name": "S-(HYDROGEN 3-HYDROXY-3-METHYLGLUTARYL)COENZYME A", "inchikey": "CABVTRNMFUVUDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)", "smiles": "CC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23"}, {"compound_id": 3226327, "pref_name": "9-OCTADECENAMIDE, N-[3-(DIMETHYLAMINO)PROPYL]-12-HYDROXY-, (9Z,12R)-", "inchikey": "DWIUBTKCNCCGOO-KAMYIIQDSA-N", "inchi": "InChI=1S/C23H46N2O2/c1-4-5-6-13-17-22(26)18-14-11-9-7-8-10-12-15-19-23(27)24-20-16-21-25(2)3/h11,14,22,26H,4-10,12-13,15-21H2,1-3H3,(H,24,27)/b14-11-/t22-/m1/s1", "smiles": "CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)NCCCN(C)C"}, {"compound_id": 3456090, "pref_name": "(E)-2-(2-(4-CHLORO-3-METHYLPHENOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "XMCMJVJOQYYMRL-CAPFRKAQSA-N", "inchi": "InChI=1S/C17H17ClN2O3/c1-11-10-12(8-9-14(11)18)23-15-7-5-4-6-13(15)16(20-22-3)17(21)19-2/h4-10H,1-3H3,(H,19,21)/b20-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccc(Cl)c(C)c2"}, {"compound_id": 3233450, "pref_name": "17-HYDROXY-3,6,9,12,15-PENTAOXAHEPTADECYL NONANOATE", "inchikey": "DVVITILFACYAFG-UHFFFAOYSA-N", "smiles": "CCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3260952, "pref_name": "BENZENEMETHANAMINE, .ALPHA.-METHYL-", "inchikey": "RQEUFEKYXDPUSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3", "smiles": "CC(N)c1ccccc1"}, {"compound_id": 3240165, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-DIHYDROXY-4,5-BIS(HYDROXYAMINO)-", "inchikey": "CYFBWXFZAJZLJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O6/c17-7-3-1-5(15-21)9-11(7)14(20)12-8(18)4-2-6(16-22)10(12)13(9)19/h1-4,15-18,21-22H", "smiles": "ONc1ccc(O)c2c1C(=O)c1c(NO)ccc(O)c1C2=O"}, {"compound_id": 3201926, "pref_name": "3-METHYL-2-NAPHTHOL", "inchikey": "MYRXDLASSYFCAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O/c1-8-6-9-4-2-3-5-10(9)7-11(8)12/h2-7,12H,1H3", "smiles": "Cc1c(O)cc2ccccc2c1"}, {"compound_id": 3460277, "pref_name": "6-(2-(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOLE", "inchikey": "OOANJQQMFGMQPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21F3N4O/c21-20(22,23)15-2-1-3-16(12-15)27-8-6-26(7-9-27)10-11-28-17-4-5-18-19(13-17)25-14-24-18/h1-5,12-14H,6-11H2,(H,24,25)", "smiles": "FC(F)(F)c1cccc(c1)N2CCN(CCOc3ccc4nc[nH]c4c3)CC2"}, {"compound_id": 3194859, "pref_name": "3,6,9,12-TETRAOXAOCTACOSAN-1-OL", "inchikey": "CACXEVGZNASLOU-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOCCOCCO"}, {"compound_id": 3217115, "pref_name": "CYCLOHEXYL ANTHRANILATE", "inchikey": "KFEZETDKFSMLMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2", "smiles": "Nc1c(cccc1)C(=O)OC1CCCCC1"}, {"compound_id": 2320768, "pref_name": "INT131", "inchikey": "NMRWDFUZLLQSBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H", "smiles": "O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl"}, {"compound_id": 3452041, "pref_name": "2,8-BIS(2-FURYL)-4H,6H-PYRANO[3,2-G]CHROMENE-4,6-DIONE", "inchikey": "LYQSLTQPACQRBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10O6/c21-13-8-19(15-3-1-5-23-15)25-17-10-18-12(7-11(13)17)14(22)9-20(26-18)16-4-2-6-24-16/h1-10H", "smiles": "O=C1C=C(Oc2cc3OC(=CC(=O)c3cc12)c4occc4)c5occc5"}, {"compound_id": 3439742, "pref_name": "ETHYL-2-METHYL-4-(PHENYL)-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE-3-CARBOXYLATE", "inchikey": "LSUKCKYLSRSXHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O2S/c1-3-24-19(23)17-13(2)21-20-22(15-11-7-8-12-16(15)25-20)18(17)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3", "smiles": "CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c4ccccc4"}, {"compound_id": 3217728, "pref_name": "DISODIUM 4,4'-[(4,6-DIAMINO-1,3-PHENYLENE)BIS(AZO)]BIS[BENZENESULPHONATE]", "inchikey": "DMWRQJGVKMKHJS-UHFFFAOYSA-L", "inchi": "InChI=1/C18H16N6O6S2.2Na/c19-15-9-16(20)18(24-22-12-3-7-14(8-4-12)32(28,29)30)10-17(15)23-21-11-1-5-13(6-2-11)31(25,26)27;;/h1-10H,19-20H2,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C(N)=CC2N)C=C1"}, {"compound_id": 3445816, "pref_name": "N-CHLOROACETYL-3,5-DIMETHYL-2,6-BIS(P-METHYLPHENYL)PIPERIDIN-4-ONE", "inchikey": "ZBCVQQXIRKHYLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26ClNO2/c1-14-5-9-18(10-6-14)21-16(3)23(27)17(4)22(25(21)20(26)13-24)19-11-7-15(2)8-12-19/h5-12,16-17,21-22H,13H2,1-4H3", "smiles": "CC1C(N(C(C(C)C1=O)c2ccc(C)cc2)C(=O)CCl)c3ccc(C)cc3"}, {"compound_id": 3449886, "pref_name": "N,4-DIMETHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "SBOWLPJZUMTCMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7Cl3N4/c1-3-11-4(6(7,8)9)13-5(10-2)12-3/h1-2H3,(H,10,11,12,13)", "smiles": "CNc1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3242516, "pref_name": "N-HYDROXYACETAMINOPHEN", "inchikey": "CCYHKRWGLAJQTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-5,11-12H,1H3", "smiles": "CC(=O)N(O)c1ccc(O)cc1"}, {"compound_id": 3212669, "pref_name": "TETRABROMOBISPHENOL-A ISOMER (2,3',5,5'-TETRABROMOBISPHENOL A?)", "inchikey": "RMIFGHBEAYFCGB-UHFFFAOYSA-N", "smiles": "OC1=C(Br)C=C(C=C1Br)C(C)(C)C2=C(Br)C=C(C(Br)=C2)O"}, {"compound_id": 3455425, "pref_name": "2-HEXYL-6-METHOXY-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "DDXYDCZWWFVUAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31NO3/c1-3-4-5-7-10-16-18(20)15(13-17(21-2)22-16)14-19-11-8-6-9-12-19/h13,16-17H,3-12,14H2,1-2H3", "smiles": "CCCCCCC1OC(OC)C=C(CN2CCCCC2)C1=O"}, {"compound_id": 3221317, "pref_name": "1-IMIDAZOLIDINECARBOXAMIDE, N-(3,5-DICHLOROPHENYL)-3-(1-METHYLETHYL)-2,4-DIOXO-", "inchikey": "GKJUMTZXIUCPAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13Cl2N3O3/c1-7(2)18-11(19)6-17(13(18)21)12(20)16-10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)", "smiles": "CC(C)N1C(=O)CN(C(=O)Nc2cc(Cl)cc(Cl)c2)C1=O"}, {"compound_id": 3439543, "pref_name": "3-(1-ADAMANTYLTHIO)-4-PHENYLPYRIDINE", "inchikey": "KGYBXCHYFKSBIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NS/c1-2-4-18(5-3-1)19-6-7-22-14-20(19)23-21-11-15-8-16(12-21)10-17(9-15)13-21/h1-7,14-17H,8-13H2", "smiles": "C1C2CC3CC1CC(C3)(C2)Sc4cnccc4c5ccccc5"}, {"compound_id": 3245489, "pref_name": "PHENOL, 5-(1,1-DIMETHYLETHYL)-2-METHOXY-4-(1-PROPENYL)-", "inchikey": "GOSYKXZLWIQKJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-6-7-10-8-13(16-5)12(15)9-11(10)14(2,3)4/h6-9,15H,1-5H3/b7-6+", "smiles": "COc1c(O)cc(c(/C=C/C)c1)C(C)(C)C"}, {"compound_id": 3447098, "pref_name": "APTENIOL C", "inchikey": "SYWGPADQOCSBBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24O6/c1-24-19-14-16(8-13-21(23)26-3)6-11-18(19)27-17-9-4-15(5-10-17)7-12-20(22)25-2/h4-6,9-11,14H,7-8,12-13H2,1-3H3", "smiles": "COC(=O)CCc1ccc(Oc2ccc(CCC(=O)OC)cc2OC)cc1"}, {"compound_id": 3232177, "pref_name": "2-SEC-BUTYL-N-ETHYL-2,3-DIMETHYLVALERAMIDE", "inchikey": "MDYMPPDUOKNKEI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H27NO/c1-7-10(4)13(6,11(5)8-2)12(15)14-9-3/h10-11H,7-9H2,1-6H3,(H,14,15)", "smiles": "O=C(NCC)C(C)(C(C)CC)C(C)CC"}, {"compound_id": 3454375, "pref_name": "N-METHYL-4-PHENYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "IJSSHYXWJULZKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Cl3N4/c1-15-10-17-8(7-5-3-2-4-6-7)16-9(18-10)11(12,13)14/h2-6H,1H3,(H,15,16,17,18)", "smiles": "CNc1nc(nc(n1)C(Cl)(Cl)Cl)c2ccccc2"}, {"compound_id": 3220697, "pref_name": "2-HYDROXY-3-(PHOSPHONOOXY)PROPYL PALMITATE", "inchikey": "YNDYKPRNFWPPFU-UHFFFAOYSA-N", "inchi": "InChI=1/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)", "smiles": "O=C(OCC(O)COP(=O)(O)O)CCCCCCCCCCCCCCC"}, {"compound_id": 3236038, "pref_name": "1-ETHYL-2-[3-(1-ETHYL-1H-QUINOLIN-4-YLIDENE)-1-PROPENYL]NAPHTHO[1,2-D]THIAZOLIUM TOLUENE-P-SULPHONATE", "inchikey": "CWULMQVIKZARHS-UHFFFAOYSA-M", "inchi": "InChI=1/C27H25N2S.C7H8O3S/c1-3-28-19-18-21(22-12-7-8-14-24(22)28)11-9-15-26-29(4-2)27-23-13-6-5-10-20(23)16-17-25(27)30-26;1-6-2-4-7(5-3-6)11(8,9)10/h5-19H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.S1C2=CC=C3C=CC=CC3=C2[N+](=C1C=CC=C4C=CN(C=5C=CC=CC45)CC)CC"}, {"compound_id": 3235270, "pref_name": "16-OCTADECENAL", "inchikey": "WTQUVMLIINDJCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-3,18H,4-17H2,1H3", "smiles": "CC=CCCCCCCCCCCCCCCC=O"}, {"compound_id": 3432462, "pref_name": "MACROLACTIN W", "inchikey": "PZILNXCOIHJJCW-MMFXVHKESA-N", "inchi": "InChI=1S/C34H48O13/c1-23-13-7-3-2-4-8-14-24(36)21-25(37)15-9-5-10-16-26(17-11-6-12-18-28(38)44-23)45-29(39)19-20-30(40)47-34-33(43)32(42)31(41)27(22-35)46-34/h2,4-6,8-12,14,16,18,23-27,31-37,41-43H,3,7,13,15,17,19-22H2,1H3/b4-2-,9-5-,11-6+,14-8+,16-10+,18-12-/t23-,24-,25-,26+,27-,31-,32+,33-,34+/m0/s1", "smiles": "C[C@H]1CCC\\C=C/C=C/[C@H](O)C[C@@H](O)C\\C=C/C=C/[C@H](C\\C=C\\C=C/C(=O)O1)OC(=O)CCC(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O"}, {"compound_id": 3429145, "pref_name": "3-[1-(5-DIMETHYLAMINO-PENTYL)-1H-INDOL-3-YL]-4-PHENYLAMINO-PYRROLE-2,5-DIONE ", "inchikey": "MSNOCQJQPHZTLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N4O2/c1-28(2)15-9-4-10-16-29-17-20(19-13-7-8-14-21(19)29)22-23(25(31)27-24(22)30)26-18-11-5-3-6-12-18/h3,5-8,11-14,17H,4,9-10,15-16H2,1-2H3,(H2,26,27,30,31)", "smiles": "CN(C)CCCCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c4ccccc14"}, {"compound_id": 3224636, "pref_name": "BENZENEPROPANENITRILE, 2-CHLORO-.BETA.-OXO-.ALPHA.-(4-PHENYL-2(3H)-THIAZOLYLIDENE)-", "inchikey": "YCLLJXBKSPJASG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11ClN2OS/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12/h1-9,11,14H", "smiles": "Clc1ccccc1C(=O)C(C#N)=C2NC(=CS2)c3ccccc3"}, {"compound_id": 3440797, "pref_name": "TRANS-(R)-3-CHLORO-3-(CHLOROMETHYL)-1-METHYL-N-[1-(4-BROMOPHENYL)ETHYL]CYCLOBUTANECARBOXAMIDE", "inchikey": "GHWOIRDPMOKWCX-KMUNFCNLSA-N", "inchi": "InChI=1S/C15H18BrCl2NO/c1-10(11-3-5-12(16)6-4-11)19-13(20)14(2)7-15(18,8-14)9-17/h3-6,10H,7-9H2,1-2H3,(H,19,20)/t10-,14-,15+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@]1(C)C[C@](Cl)(CCl)C1)c2ccc(Br)cc2"}, {"compound_id": 3246679, "pref_name": "1,4-BIS[2-(4-CHLORO-2-METHOXYPHENYL)VINYL]BENZENE", "inchikey": "XNCPIXSHYKUKIJ-FIFLTTCUSA-N", "inchi": "InChI=1/C24H20Cl2O2/c1-27-23-15-21(25)13-11-19(23)9-7-17-3-5-18(6-4-17)8-10-20-12-14-22(26)16-24(20)28-2/h3-16H,1-2H3", "smiles": "ClC1=CC=C(C=CC2=CC=C(C=C2)C=CC3=CC=C(Cl)C=C3OC)C(OC)=C1"}, {"compound_id": 3451474, "pref_name": "CYCLOHEX-3-ENYL(5-PHENYL-4H-1,2,4-TRIAZOL-3-YL)METHANOL", "inchikey": "ZUFOXHZCDSGQOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O/c19-13(11-7-3-1-4-8-11)15-16-14(17-18-15)12-9-5-2-6-10-12/h1-3,5-6,9-11,13,19H,4,7-8H2,(H,16,17,18)", "smiles": "OC(C1CCC=CC1)c2nnc([nH]2)c3ccccc3"}, {"compound_id": 3243445, "pref_name": "5-HYDROXYNAPHTHALENE-1-SULPHONAMIDE", "inchikey": "NFVBVKHGDDDCEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3S/c11-15(13,14)10-6-2-3-7-8(10)4-1-5-9(7)12/h1-6,12H,(H2,11,13,14)", "smiles": "NS(=O)(=O)c1c2cccc(O)c2ccc1"}, {"compound_id": 3441738, "pref_name": "1-(4-CHLORO-3-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)PHENYL)-3-PHENYLUREA", "inchikey": "LLIINZIDDBAMDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClF2N5O2/c1-10-23-25(17(27)24(10)15(19)20)14-9-12(7-8-13(14)18)22-16(26)21-11-5-3-2-4-6-11/h2-9,15H,1H3,(H2,21,22,26)", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(NC(=O)Nc3ccccc3)ccc2Cl"}, {"compound_id": 2123217, "pref_name": "BORTEZOMIB", "inchikey": "GXJABQQUPOEUTA-RDJZCZTQSA-N", "inchi": "InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O"}, {"compound_id": 3459398, "pref_name": "11-(2-(DIMETHYLAMINO)ETHYLAMINO)-5-METHYL-5HINDOLO[2,3-B]QUINOLINE-9-CARBOXYLIC ACID", "inchikey": "HIHYOOBDRMUUTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O2/c1-24(2)11-10-22-19-14-6-4-5-7-17(14)25(3)20-18(19)15-12-13(21(26)27)8-9-16(15)23-20/h4-9,12,15-16,22H,10-11H2,1-3H3,(H,26,27)", "smiles": "CN(C)CCNC1=C2C3C=C(C=CC3N=C2N(C)c4ccccc14)C(=O)O"}, {"compound_id": 3455636, "pref_name": "2-(3-CHLORO-4-(TRIFLUOROMETHOXY)PHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-OXADIAZOL-3(2H)-ONE", "inchikey": "BRKVQIKCCKMRNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H6ClF5N2O3/c16-8-6-7(4-5-11(8)25-15(19,20)21)23-14(24)22-13(26-23)12-9(17)2-1-3-10(12)18/h1-6H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(O2)c3ccc(OC(F)(F)F)c(Cl)c3"}, {"compound_id": 3439149, "pref_name": "4-[4-(4-ACETYL-PIPERAZINE-1-YL)-6-PHENYLAMINO-[1,3,5]TRIAZINE-2-YLOXY]-CHROMEN-2-ONE", "inchikey": "BWKCJVVDXNNZOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N6O4/c1-16(31)29-11-13-30(14-12-29)23-26-22(25-17-7-3-2-4-8-17)27-24(28-23)34-20-15-21(32)33-19-10-6-5-9-18(19)20/h2-10,15H,11-14H2,1H3,(H,25,26,27,28)", "smiles": "CC(=O)N1CCN(CC1)c2nc(Nc3ccccc3)nc(OC4=CC(=O)Oc5ccccc45)n2"}, {"compound_id": 3202672, "pref_name": "DIBUTYL DIHYDROGEN DIPHOSPHATE", "inchikey": "IIVCGGJCVPWXHR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H20O7P2/c1-3-5-7-13-16(9,10)15-17(11,12)14-8-6-4-2/h3-8H2,1-2H3,(H,9,10)(H,11,12)", "smiles": "O=P(O)(OCCCC)OP(=O)(O)OCCCC"}, {"compound_id": 3427071, "pref_name": "5-BENZYL-2-BUTYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3,5-DIHYDRO-IMIDAZO[4,5-C]PYRIDIN-4-ONE ", "inchikey": "ABXPQQANEFDOLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H29N7O/c1-2-3-13-28-32-27-18-19-37(20-22-9-5-4-6-10-22)31(39)29(27)38(28)21-23-14-16-24(17-15-23)25-11-7-8-12-26(25)30-33-35-36-34-30/h4-12,14-19H,2-3,13,20-21H2,1H3,(H,33,34,35,36)", "smiles": "CCCCc1nc2C=CN(Cc3ccccc3)C(=O)c2n1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6"}, {"compound_id": 3219167, "pref_name": "2-CHLORO-6-FLUOROPHENYLACETONITRILE", "inchikey": "ZGSAFMIRVLOISC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5ClFN/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2", "smiles": "N#CCC=1C(F)=CC=CC1Cl"}, {"compound_id": 3252811, "pref_name": "2,2-DIPHENYLBUTYRONITRILE", "inchikey": "NQCFFHSZJWFYEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N/c1-2-16(13-17,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3", "smiles": "CCC(C#N)(c1ccccc1)c1ccccc1"}, {"compound_id": 3438407, "pref_name": "(R)-METHYL 2-((2E,4E)-5-(BENZO[D][1,3]DIOXOL-5-YL)PENTA-2,4-DIENAMIDO)-3-METHYLBUTANOATE", "inchikey": "DLGZWMIOYIHKDN-PXEBMZJWSA-N", "inchi": "InChI=1S/C18H21NO5/c1-12(2)17(18(21)22-3)19-16(20)7-5-4-6-13-8-9-14-15(10-13)24-11-23-14/h4-10,12,17H,11H2,1-3H3,(H,19,20)/b6-4+,7-5+/t17-/m1/s1", "smiles": "COC(=O)[C@H](NC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1)C(C)C"}, {"compound_id": 3429401, "pref_name": "SID14728753 ", "inchikey": "CKDXMDQLLTWLHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c1-18-14-9-7-13(8-10-14)16-17-15(11-19-16)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3", "smiles": "COc1ccc(cc1)C2=NC(CO2)c3ccccc3"}, {"compound_id": 3249548, "pref_name": "1-(3,5,5-TRIMETHYL-3-CYCLOHEXEN-1-YL)ETHAN-1-ONE", "inchikey": "LRDNMLFVQONIOF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-8-5-10(9(2)12)7-11(3,4)6-8/h6,10H,5,7H2,1-4H3", "smiles": "O=C(C)C1CC(=CC(C)(C)C1)C"}, {"compound_id": 3448501, "pref_name": "N-[DIETHYLAMINO-[[3-(M-TOLYLMETHYL)-2-FURYL]OXY]PHOSPHORYL]-N-ETHYL-ETHANAMINE", "inchikey": "MFBRKCWBQDQFGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31N2O3P/c1-6-21(7-2)26(23,22(8-3)9-4)25-20-19(13-14-24-20)16-18-12-10-11-17(5)15-18/h10-15H,6-9,16H2,1-5H3", "smiles": "CCN(CC)P(=O)(Oc1occc1Cc2cccc(C)c2)N(CC)CC"}, {"compound_id": 3459811, "pref_name": "6-(4-(DIMETHYLAMINO)PHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "ORTGPCSALZQBGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O3/c1-21(2)14-7-3-12(4-8-14)16-11-17(20-18(23)19-16)13-5-9-15(10-6-13)22(24)25/h3-10,16H,11H2,1-2H3,(H,19,23)", "smiles": "CN(C)c1ccc(cc1)C2CC(=NC(=O)N2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3199447, "pref_name": "[1R-(1A,2\u00df,3A,5A)]-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTANE-3-CARBOXYLIC ACID", "inchikey": "YCJJWXPLEWSYFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-6-8(10(12)13)4-7-5-9(6)11(7,2)3/h6-9H,4-5H2,1-3H3,(H,12,13)", "smiles": "O=C(O)C1CC2CC(C1C)C2(C)C"}, {"compound_id": 3446954, "pref_name": "3-(3,5-DIBROMOBENZYLOXY)-N-ETHYL-1-METHYL-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "MZQFKCCSPWDXEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21Br2N3O2/c1-4-6-22(5-2)17(23)15-10-21(3)20-16(15)24-11-12-7-13(18)9-14(19)8-12/h7-10H,4-6,11H2,1-3H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCc2cc(Br)cc(Br)c2"}, {"compound_id": 3456529, "pref_name": "DIETHYL 5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1-METHYL-1H-PYRAZOLE-3,4-DICARBOXYLATE", "inchikey": "OZJFENLJHDUOPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N6O9S/c1-6-31-14(24)11-12(15(25)32-7-2)21-23(3)13(11)33(27,28)22-17(26)20-16-18-9(29-4)8-10(19-16)30-5/h8H,6-7H2,1-5H3,(H2,18,19,20,22,26)", "smiles": "CCOC(=O)c1nn(C)c(c1C(=O)OCC)S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3198417, "pref_name": "2,3,4-TRIFLUOROANILINE", "inchikey": "WRDGNXCXTDDYBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4F3N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2", "smiles": "Nc1ccc(F)c(F)c1F"}, {"compound_id": 3450088, "pref_name": "5-[[4-(2-CHLOROBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "HDDCORNGBAFAKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O3S/c18-13-4-2-1-3-12(13)16(22)23-11-7-5-10(6-8-11)9-14-15(21)20-17(24)19-14/h1-8,14H,9H2,(H2,19,20,21,24)", "smiles": "Clc1ccccc1C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3241782, "pref_name": "CARBONOCHLORIDIC ACID, PENTYL ESTER", "inchikey": "XHRRYUDVWPPWIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO2/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3", "smiles": "CCCCCOC(=O)Cl"}, {"compound_id": 3209600, "pref_name": "2,7-DICHLORODIBENZOFURAN", "inchikey": "DOZUTNBCPVUMPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O/c13-7-2-4-11-10(5-7)9-3-1-8(14)6-12(9)15-11/h1-6H", "smiles": "ClC1=CC=C2C(OC3=CC=C(Cl)C=C23)=C1"}, {"compound_id": 3244539, "pref_name": "PROPANOIC ACID, 3-(DODECYLTHIO)-, 2,2-BIS[[3-(DODECYLTHIO)-1-OXOPROPOXY]METHYL]-1,3-PROPANEDIYL ESTER", "inchikey": "VSVVZZQIUJXYQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C65H124O8S4/c1-5-9-13-17-21-25-29-33-37-41-49-74-53-45-61(66)70-57-65(58-71-62(67)46-54-75-50-42-38-34-30-26-22-18-14-10-6-2,59-72-63(68)47-55-76-51-43-39-35-31-27-23-19-15-11-7-3)60-73-64(69)48-56-77-52-44-40-36-32-28-24-20-16-12-8-4/h5-60H2,1-4H3", "smiles": "CCCCCCCCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCCCCCCCC)(COC(=O)CCSCCCCCCCCCCCC)COC(=O)CCSCCCCCCCCCCCC"}, {"compound_id": 3254330, "pref_name": "PENTAERYTHRITOL TETRAPENTANOATE", "inchikey": "ZQYCVIGMGPFQQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H44O8/c1-5-9-13-21(26)30-17-25(18-31-22(27)14-10-6-2,19-32-23(28)15-11-7-3)20-33-24(29)16-12-8-4/h5-20H2,1-4H3", "smiles": "CCCCC(=O)OCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCC"}, {"compound_id": 3244769, "pref_name": "3-FURANACETIC ACID, 2,5-DIHYDRO-2,5-DIOXO-", "inchikey": "GVJRTUUUJYMTNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4O5/c7-4(8)1-3-2-5(9)11-6(3)10/h2H,1H2,(H,7,8)", "smiles": "OC(=O)CC1=CC(=O)OC1=O"}, {"compound_id": 3430154, "pref_name": "2-(2-(2,4-DIMETHYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "VHFJLMGRGVAGNP-LNVKXUELSA-N", "inchi": "InChI=1S/C21H23N3O2S/c1-14-5-10-19(15(2)11-14)23-21-24(3)17(13-27-21)12-20(25)22-16-6-8-18(26-4)9-7-16/h5-11,13H,12H2,1-4H3,(H,22,25)/b23-21-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(C)cc3C)\\N2C)cc1"}, {"compound_id": 3242300, "pref_name": "ALPHA-METHYLFENTANYL", "inchikey": "NGTVDHYUFBKWID-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3", "smiles": "CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CC=C2)C3=CC=CC=C3"}, {"compound_id": 3237425, "pref_name": "1,2-DICHLOROPERFLUOROCYCLOHEXENE", "inchikey": "BICOGOBTBGYGFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Cl2F8/c7-1-2(8)4(11,12)6(15,16)5(13,14)3(1,9)10", "smiles": "FC1(F)C(Cl)=C(Cl)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3236815, "pref_name": "N-(CARBOXYMETHYL)-N-(2-HYDROXYPHENYL)SARCOSINE", "inchikey": "WEEDGRHKIMNHJA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO5/c13-9-4-2-1-3-8(9)5-12(6-10(14)15)7-11(16)17/h1-4,13H,5-7H2,(H,14,15)(H,16,17)", "smiles": "O=C(O)CN(CC(=O)O)CC=1C=CC=CC1O"}, {"compound_id": 3233347, "pref_name": "2-CHLORO-6-FLUOROPHENYLACETIC ACID", "inchikey": "GUAIAAXDEJZRBP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6ClFO2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)", "smiles": "O=C(O)CC=1C(F)=CC=CC1Cl"}, {"compound_id": 3220592, "pref_name": "4,4'-BIS[[4-MORPHOLINO-6-(2,5-DISULPHOANILINO)-S-TRIAZIN--2-YL]AMINO]-2,2'-STILBENE-DISULPHONIC ACID, SODIUM SALT", "inchikey": "GLJQDCIAKWJQQJ-TYYBGVCCSA-N", "inchi": "InChI=1S/C40H40N12O20S6.Na/c53-73(54,55)27-7-9-31(75(59,60)61)29(21-27)43-37-45-35(47-39(49-37)51-11-15-71-16-12-51)41-25-5-3-23(33(19-25)77(65,66)67)1-2-24-4-6-26(20-34(24)78(68,69)70)42-36-46-38(50-40(48-36)52-13-17-72-18-14-52)44-30-22-28(74(56,57)58)8-10-32(30)76(62,63)64;/h1-10,19-22H,11-18H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50);/q;+1/b2-1+;", "smiles": "C1COCCN1C2=NC(=NC(=N2)NC3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)NC4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)NC6=NC(=NC(=N6)N7CCOCC7)NC8=C(C=CC(=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.[Na+]"}, {"compound_id": 3235241, "pref_name": "NAPHTHACENE, 5,12-BIS(PHENYLETHYNYL)-", "inchikey": "OUHYGBCAEPBUNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H20/c1-3-11-25(12-4-1)19-21-31-29-17-9-10-18-30(29)32(22-20-26-13-5-2-6-14-26)34-24-28-16-8-7-15-27(28)23-33(31)34/h1-18,23-24H", "smiles": "c1ccc(cc1)C#Cc1c2ccccc2c(C#Cc2ccccc2)c2cc3ccccc3cc12"}, {"compound_id": 3232506, "pref_name": "2,2-DIMETHYLPROPANOYL CHLORIDE", "inchikey": "JVSFQJZRHXAUGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3", "smiles": "CC(C)(C)C(Cl)=O"}, {"compound_id": 3438539, "pref_name": "N-(4-IODOPHENYL)-2-(5-NITRO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "XEJLFCPUTTWPNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10IN5O3S/c16-8-1-3-9(4-2-8)17-15(25)20-19-13-11-7-10(21(23)24)5-6-12(11)18-14(13)22/h1-7H,(H2,17,20,25)(H,18,19,22)", "smiles": "[O-][N+](=O)c1ccc2NC(=O)\\C(=N/NC(=S)Nc3ccc(I)cc3)\\c2c1"}, {"compound_id": 3459228, "pref_name": "(7-(4-METHYLPHENYL)-5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-HYDRAZINE", "inchikey": "RQEUIRNAGOHDJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N5/c1-17-12-14-20(15-13-17)30-23(19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)22-24(29-26)27-16-28-25(22)30/h2-16,22,25H,26H2,1H3,(H,27,28,29)", "smiles": "Cc1ccc(cc1)N2C3N=CN=C(NN)C3C(=C2c4ccccc4)c5ccccc5"}, {"compound_id": 3439564, "pref_name": "6-BROMO-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)-3-(4-(4-HYDROXYBENZYLIDENEAMINO)PHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "ZEAFSGIXDBVQHC-CHSHITCJSA-N", "inchi": "InChI=1S/C34H23BrCl2N4O2/c35-23-10-17-31-27(19-23)34(43)41(25-13-11-24(12-14-25)38-20-21-8-15-26(42)16-9-21)32(39-31)18-22-4-1-2-7-30(22)40-33-28(36)5-3-6-29(33)37/h1-17,19-20,40,42H,18H2/b38-20+", "smiles": "Oc1ccc(\\C=N\\c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)cc1"}, {"compound_id": 3206164, "pref_name": "N-[2-[[5-[(DIMETHYLAMINO)METHYL]FURAN-2-YL]METHYLSULFANYL]ETHYL]-2-NITROACETAMIDE (RANITIDINE TP 19)", "inchikey": "PFYRWZJFERNHFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3O4S/c1-14(2)7-10-3-4-11(19-10)9-20-6-5-13-12(16)8-15(17)18/h3-4H,5-9H2,1-2H3,(H,13,16)", "smiles": "CN(C)CC1=CC=C(CSCCNC(=O)C[N+]([O-])=O)O1"}, {"compound_id": 3193131, "pref_name": "2,3-DIMETHYL-4-NITROANISOLE", "inchikey": "DUBFMQLUMHKYOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c1-6-7(2)9(13-3)5-4-8(6)10(11)12/h4-5H,1-3H3", "smiles": "COc1c(C)c(C)c(cc1)[N+](=O)[O-]"}, {"compound_id": 3203405, "pref_name": "BENZENEACETIC ACID, 2,4-DIHYDROXY-.ALPHA.-IMINO-, ETHYL ESTER, HYDROCHLORIDE", "inchikey": "HERBXOHJUSUAPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO4/c1-2-15-10(14)9(11)7-4-3-6(12)5-8(7)13/h3-5,13H,2,11H2,1H3/b9-7+", "smiles": "[Cl-].CCOC(=O)/C(=C1/C=CC(=O)C=C1O)/N.[H+]"}, {"compound_id": 2320573, "pref_name": "LACHESINE", "inchikey": "XRJIGJFEKPXBTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26NO3/c1-4-21(2,3)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,4,15-16H2,1-3H3/q+1", "smiles": "CC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3225015, "pref_name": "2-HYDROXY-3-[(2-HYDROXY-1,1-DIMETHYLETHYL)AMINO]PROPANESULPHONIC ACID", "inchikey": "ACERFIHBIWMFOR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(H,11,12,13)", "smiles": "O=S(=O)(O)CC(O)CNC(C)(C)CO"}, {"compound_id": 3441501, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-P-TOLYL-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "KKTNSJHGLZKHLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN4O3/c1-11-5-7-12(8-6-11)16-22-21-14(26-16)10-25-13-9-20-23(18(2,3)4)17(24)15(13)19/h5-9H,10H2,1-4H3", "smiles": "Cc1ccc(cc1)c2oc(COC3=C(Cl)C(=O)N(N=C3)C(C)(C)C)nn2"}, {"compound_id": 3428231, "pref_name": "(E)-4-(3,5-DIMETHOXYSTYRYL)BENZENE-1,2-DIOL ", "inchikey": "UQRBFXIUUDJHSN-ONEGZZNKSA-N", "inchi": "InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+", "smiles": "COc1cc(OC)cc(\\C=C\\c2ccc(O)c(O)c2)c1"}, {"compound_id": 3249468, "pref_name": "N-(2-AMINOETHYL)-N'-(2-ETHYLHEXYL)ETHYLENEDIAMINE", "inchikey": "CEZLLTCGOGRYHF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H29N3/c1-3-5-6-12(4-2)11-15-10-9-14-8-7-13/h12,14-15H,3-11,13H2,1-2H3", "smiles": "NCCNCCNCC(CC)CCCC"}, {"compound_id": 3243679, "pref_name": "ACETIC ACID, BROMO-, 1-METHYLETHYL ESTER", "inchikey": "JCWLEWKPXYZHGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3", "smiles": "CC(C)OC(=O)CBr"}, {"compound_id": 3216899, "pref_name": "2-FLUOROANISOLE", "inchikey": "JIXDOBAQOWOUPA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7FO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3", "smiles": "FC=1C=CC=CC1OC"}, {"compound_id": 3460837, "pref_name": "11-{4-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYLAMINO]BUTYL}AMINO-1,2,3,4,7,8,9,1'-OCTAHYDRO[1]BENZOTHIENO[2,3-B]QUINOLINE", "inchikey": "YOXXIBFRJFXOCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34N4O2S/c34-28-19-9-1-2-10-20(19)29(35)33(28)18-17-30-15-7-8-16-31-26-21-11-3-5-13-23(21)32-27-25(26)22-12-4-6-14-24(22)36-27/h1-2,9-10,30H,3-8,11-18H2,(H,31,32)", "smiles": "O=C1N(CCNCCCCNc2c3CCCCc3nc4sc5CCCCc5c24)C(=O)c6ccccc16"}, {"compound_id": 3429925, "pref_name": "N-(4-BROMOPHENYL)-4-(3-P-TOLYLTHIOUREIDO)BENZENESULFONAMIDE ", "inchikey": "AZHDXSNCYLUOST-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18BrN3O2S2/c1-14-2-6-16(7-3-14)22-20(27)23-17-10-12-19(13-11-17)28(25,26)24-18-8-4-15(21)5-9-18/h2-13,24H,1H3,(H2,22,23,27)", "smiles": "Cc1ccc(NC(=S)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(Br)cc3)cc1"}, {"compound_id": 3260726, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-DIHYDROXY-4,8-BIS[[4-[2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHOXY]PHENYL]AMINO]-", "inchikey": "CSTONOUGGVBVQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H42N2O12/c41-13-15-47-17-19-49-21-23-51-27-5-1-25(2-6-27)39-29-9-11-31(43)35-33(29)37(45)36-32(44)12-10-30(34(36)38(35)46)40-26-3-7-28(8-4-26)52-24-22-50-20-18-48-16-14-42/h1-12,39-44H,13-24H2", "smiles": "OCCOCCOCCOc1ccc(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(Nc4ccc(OCCOCCOCCO)cc4)c2C3=O)cc1"}, {"compound_id": 3252683, "pref_name": "HALONAMINE", "inchikey": "ZBBVHMNIPBVCRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClFNO/c16-13-5-1-11(2-6-13)15(19-10-9-18)12-3-7-14(17)8-4-12/h1-8,15H,9-10,18H2", "smiles": "NCCOC(c1ccc(F)cc1)c2ccc(Cl)cc2"}, {"compound_id": 3246019, "pref_name": "1-ETHOXY-2-(1,1,2,2-TETRAFLUOROETHOXY)ETHANE", "inchikey": "QHWIJHPTWWGUOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10F4O2/c1-2-11-3-4-12-6(9,10)5(7)8/h5H,2-4H2,1H3", "smiles": "CCOCCOC(F)(F)C(F)F"}, {"compound_id": 3456118, "pref_name": "1-((3-CHLORO-4-FLUOROPHENYLAMINO)METHYL)-3-((4-CHLOROPHENOXY)METHYL)-4-((5-(2,4-DICHLOROPHENYL)FURAN-2-YL)METHYLENEAMINO)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "NDAYTUDTIBZUCN-RPUDKEGQSA-N", "inchi": "InChI=1S/C27H18Cl4FN5O2S/c28-16-1-5-19(6-2-16)38-14-26-35-36(15-33-18-4-9-24(32)23(31)12-18)27(40)37(26)34-13-20-7-10-25(39-20)21-8-3-17(29)11-22(21)30/h1-13,33H,14-15H2/b34-13+", "smiles": "Fc1ccc(NCN2N=C(COc3ccc(Cl)cc3)N(\\N=C\\c4oc(cc4)c5ccc(Cl)cc5Cl)C2=S)cc1Cl"}, {"compound_id": 3447071, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "FPDSORYKBFSUHS-CMDGGOBGSA-N", "inchi": "InChI=1S/C16H11N3O3/c20-15(16-17-13-6-1-2-7-14(13)18-16)9-8-11-4-3-5-12(10-11)19(21)22/h1-10H,(H,17,18)/b9-8+", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\C(=O)c2nc3ccccc3[nH]2)c1"}, {"compound_id": 3451972, "pref_name": "N-(4-BROMOPHENYL)-2-(2-CHLOROBENZYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "LBRHNEAPZBRHJW-RQZCQDPDSA-N", "inchi": "InChI=1S/C14H11BrClN3O/c15-11-5-7-12(8-6-11)18-14(20)19-17-9-10-3-1-2-4-13(10)16/h1-9H,(H2,18,19,20)/b17-9+", "smiles": "Clc1ccccc1\\C=N\\NC(=O)Nc2ccc(Br)cc2"}, {"compound_id": 3222674, "pref_name": "2-HYDROXYETHYL BUTYRATE", "inchikey": "GIOCILWWMFZESP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-2-3-6(8)9-5-4-7/h7H,2-5H2,1H3", "smiles": "CCCC(=O)OCCO"}, {"compound_id": 3427299, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(4-(TRIFLUOROMETHOXY)BENZYLTHIO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "MMDRCAWXEQUPEZ-LSCFUAHRSA-N", "inchi": "InChI=1S/C18H17F3N4O5S/c19-18(20,21)30-10-3-1-9(2-4-10)6-31-16-12-15(22-7-23-16)25(8-24-12)17-14(28)13(27)11(5-26)29-17/h1-4,7-8,11,13-14,17,26-28H,5-6H2/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(OC(F)(F)F)cc4)ncnc23"}, {"compound_id": 3205330, "pref_name": "ISOPENTYL STEARATE", "inchikey": "WDQOEAOLRIMQDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h22H,4-21H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCC(C)C"}, {"compound_id": 3197520, "pref_name": "7-HYDROXYDEHYDROEPIANDROSTERONE", "inchikey": "OLPSAOWBSPXZEA-JIEICEMKSA-N", "inchi": "InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O"}, {"compound_id": 3230886, "pref_name": "ETHYL 9,9-DIOCTYL-4,7,11-TRIOXO-3,8,10-TRIOXA-9-STANNATETRADECA-5,12-DIEN-14-OATE", "inchikey": "DRZLVZYYZKVLCK-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H17.2C6H8O4.Sn/c2*1-3-5-7-8-6-4-2;2*1-2-10-6(9)4-3-5(7)8;/h2*1,3-8H2,2H3;2*3-4H,2H2,1H3,(H,7,8);/q;;;;+2/p-2/rC28H48O8Sn/c1-5-9-11-13-15-17-23-37(24-18-16-14-12-10-6-2,35-27(31)21-19-25(29)33-7-3)36-28(32)22-20-26(30)34-8-4/h19-22H,5-18,23-24H2,1-4H3", "smiles": "O=C(OCC)C=CC(=O)O[Sn](OC(=O)C=CC(=O)OCC)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3458110, "pref_name": "3,4,5,6,7,8,9,10-OCTAHYDRO-4-IMINO-5-(3,4-DIMETHOXYPHENYL)-3-PHENYLPYRIMIDO[4,5-B]QUINOLINE-2(1H)-THIONE", "inchikey": "OVDAKBYZJIYULK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N4O2S/c1-30-19-13-12-15(14-20(19)31-2)21-17-10-6-7-11-18(17)27-24-22(21)23(26)29(25(32)28-24)16-8-4-3-5-9-16/h3-5,8-9,12-14,21,26-27H,6-7,10-11H2,1-2H3,(H,28,32)", "smiles": "COc1ccc(cc1OC)C2C3=C(CCCC3)NC4=C2C(=N)N(C(=S)N4)c5ccccc5"}, {"compound_id": 3451622, "pref_name": "P-CHLORO-BENZYLIDEN-SELENOSEMICARBAZIDE", "inchikey": "MWKIDVJHDIHCBL-VZUCSPMQSA-N", "inchi": "InChI=1S/C8H8ClN3Se/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5+", "smiles": "NC(=[Se])N\\N=C\\c1ccc(Cl)cc1"}, {"compound_id": 3258332, "pref_name": "2-(2-(2,3-DIHYDRO-1,3-DIOXO-1H-INDEN-2-YL)-6-QUINOLYL)-6-METHYLBENZOTHIAZOLE-7-SULPHONIC ACID", "inchikey": "VAKCCPVQFSLMDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16N2O5S2/c1-13-6-9-20-24(25(13)35(31,32)33)34-26(28-20)15-8-10-18-14(12-15)7-11-19(27-18)21-22(29)16-4-2-3-5-17(16)23(21)30/h2-12,21H,1H3,(H,31,32,33)", "smiles": "Cc1ccc2nc(sc2c1S(=O)(=O)O)c1cc2c(cc1)nc(cc2)C1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3203411, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-DOCOSAOXAOCTAHEXACONTANE-1,68-DIOL", "inchikey": "GKLLPBCYZNJDAI-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 3258887, "pref_name": "IMIDACLOPRID UREA", "inchikey": "ADWTYURAFSWNSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)", "smiles": "Clc2ncc(CN1CCNC1=O)cc2"}, {"compound_id": 3427835, "pref_name": "4-(4-BENZYL-PIPERAZIN-1-YL)-5-CHLORO-1,3-DIHYDRO-INDOL-2-ONE ", "inchikey": "PIPVZEXRFVHTJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3O/c20-16-6-7-17-15(12-18(24)21-17)19(16)23-10-8-22(9-11-23)13-14-4-2-1-3-5-14/h1-7H,8-13H2,(H,21,24)", "smiles": "Clc1ccc2NC(=O)Cc2c1N3CCN(Cc4ccccc4)CC3"}, {"compound_id": 3243947, "pref_name": "1-[10,10-DIMETHYL-2,6-BIS(METHYLENE)BICYCLO[7.2.0]UNDEC-5-YL]ETHAN-1-ONE", "inchikey": "CWEDHDMWROAFQO-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O/c1-11-7-9-16-15(10-17(16,4)5)12(2)6-8-14(11)13(3)18/h14-16H,1-2,6-10H2,3-5H3", "smiles": "O=C(C)C1C(=C)CCC2C(C(=C)CC1)CC2(C)C"}, {"compound_id": 2323866, "pref_name": "NU-3", "inchikey": "ZXQBUNYVGNOEBQ-ARFHVFGLSA-N", "inchi": "InChI=1S/C18H32N2O11P2/c1-4-6-8-27-32(23,24)29-12-15-14(31-33(25,26)28-9-7-5-2)10-16(30-15)20-11-13(3)17(21)19-18(20)22/h11,14-16H,4-10,12H2,1-3H3,(H,23,24)(H,25,26)(H,19,21,22)/t14-,15+,16+/m0/s1", "smiles": "CCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)(O)OCCCC"}, {"compound_id": 3448784, "pref_name": "THREO-1-CINNAMYL-3-((2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "IZTBJFHZCNUHHX-MJLXMNOTSA-N", "inchi": "InChI=1S/C23H25NO4/c25-22(18-10-11-20-21(16-18)28-15-14-27-20)19-9-5-13-24(23(19)26)12-4-8-17-6-2-1-3-7-17/h1-4,6-8,10-11,16,19,22,25H,5,9,12-15H2/b8-4+/t19-,22-/m0/s1", "smiles": "O[C@H]([C@@H]1CCCN(C\\C=C\\c2ccccc2)C1=O)c3ccc4OCCOc4c3"}, {"compound_id": 3442540, "pref_name": "3-CYCLOHEXYL-1-METHYL-1-[3-PHENYL-3-(4-TRIFLUOROMETHYL-PHENOXY)-PROPYL]-THIOUREA", "inchikey": "WNHIKZLOJGCGMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29F3N2OS/c1-29(23(31)28-20-10-6-3-7-11-20)17-16-22(18-8-4-2-5-9-18)30-21-14-12-19(13-15-21)24(25,26)27/h2,4-5,8-9,12-15,20,22H,3,6-7,10-11,16-17H2,1H3,(H,28,31)", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)C(=S)NC3CCCCC3"}, {"compound_id": 3429079, "pref_name": "2-(4-(1-(DIMETHYLAMINO)ETHYL)PHENOXY)-5,6-DIMETHOXY-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "RHJZVHBZRMYJOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO4/c1-13(22(2)3)14-6-8-16(9-7-14)26-20-11-15-10-18(24-4)19(25-5)12-17(15)21(20)23/h6-10,12-13,20H,11H2,1-5H3", "smiles": "COc1cc2CC(Oc3ccc(cc3)C(C)N(C)C)C(=O)c2cc1OC"}, {"compound_id": 3245935, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 4,5,6,7-TETRACHLORO-2-OCTYL-", "inchikey": "JLDDLKBDGUOXJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17Cl4NO2/c1-2-3-4-5-6-7-8-21-15(22)9-10(16(21)23)12(18)14(20)13(19)11(9)17/h2-8H2,1H3", "smiles": "CCCCCCCCN1C(=O)c2c(C1=O)c(Cl)c(Cl)c(Cl)c2Cl"}, {"compound_id": 3210028, "pref_name": "QUINO[2,3-B]ACRIDINE-6,7,13,14(5H,12H)-TETRONE, 2,9-DIMETHYL-", "inchikey": "NRJPXRSODWVILF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14N2O4/c1-9-3-5-13-11(7-9)19(25)15-17(23-13)22(28)16-18(21(15)27)24-14-6-4-10(2)8-12(14)20(16)26/h3-8H,1-2H3,(H,23,25)(H,24,26)", "smiles": "Cc1cc2c([nH]c3c(c(=O)c4c(c3=O)c(=O)c3c([nH]4)ccc(C)c3)c2=O)cc1"}, {"compound_id": 3450305, "pref_name": "1-METHYL-N-(2-(5-METHYLHEXAN-2-YL)THIOPHEN-3-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "JLUIDEVPLCSUIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22F3N3OS/c1-10(2)5-6-11(3)14-13(7-8-25-14)21-16(24)12-9-23(4)22-15(12)17(18,19)20/h7-11H,5-6H2,1-4H3,(H,21,24)", "smiles": "CC(C)CCC(C)c1sccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3200968, "pref_name": "5-METHYL-3,8-DINITRO-6-PHENYLPHENANTHRIDINIUM BROMIDE", "inchikey": "YHGYPGBNXLEMLQ-UHFFFAOYSA-M", "inchi": "InChI=1/C20H14N3O4.BrH/c1-21-19-12-15(23(26)27)8-10-17(19)16-9-7-14(22(24)25)11-18(16)20(21)13-5-3-2-4-6-13;/h2-12H,1H3;1H/q+1;/p-1", "smiles": "[Br-].O=[N+]([O-])C=1C=CC=2C=3C=CC(=CC3[N+](=C(C=4C=CC=CC4)C2C1)C)[N+](=O)[O-]"}, {"compound_id": 3446228, "pref_name": "3-(4-METHOXYBENZOFURAN-5-YL)-5-PHENYL-1-O-TOLYL-1HPYRAZOLE", "inchikey": "IEQNURNYDIKWMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N2O2/c1-17-8-6-7-11-22(17)27-23(18-9-4-3-5-10-18)16-21(26-27)19-12-13-24-20(14-15-29-24)25(19)28-2/h3-16H,1-2H3", "smiles": "COc1c(ccc2occc12)c3cc(c4ccccc4)n(n3)c5ccccc5C"}, {"compound_id": 3432747, "pref_name": "4-(2'-HYDROXY-4'-METHOXYPHENYL)-6-(4''-CHLOROPHENYL)-2-AMINOPYRIMIDINE ", "inchikey": "RLCQKCXHSYJVKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O2/c1-23-12-6-7-13(16(22)8-12)15-9-14(20-17(19)21-15)10-2-4-11(18)5-3-10/h2-9,22H,1H3,(H2,19,20,21)", "smiles": "COc1ccc(c(O)c1)c2cc(nc(N)n2)c3ccc(Cl)cc3"}, {"compound_id": 3199898, "pref_name": "LEWISITE I", "inchikey": "GIKLTQKNOXNBNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2AsCl3/c4-2-1-3(5)6/h1-2H", "smiles": "ClC=C[As](Cl)Cl"}, {"compound_id": 3224477, "pref_name": "FUROBUFEN", "inchikey": "LQVMQEYROPXMQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c17-13(6-8-16(18)19)10-5-7-15-12(9-10)11-3-1-2-4-14(11)20-15/h1-5,7,9H,6,8H2,(H,18,19)", "smiles": "OC(=O)CCC(=O)c1ccc2oc3ccccc3c2c1"}, {"compound_id": 3201062, "pref_name": "GRAYANOTOXA-10,15-DIENE-3,5,6,14-TETROL (GRAYANOTOXIN VII)", "inchikey": "GIUXMMHBAIUPAN-SDGYDOHWSA-N", "inchi": "InChI=1S/C20H30O4/c1-10-8-19-9-16(22)20(24)14(7-15(21)18(20,3)4)11(2)13(19)6-5-12(10)17(19)23/h8,12-17,21-24H,2,5-7,9H2,1,3-4H3/t12?,13-,14-,15-,16+,17?,19?,20-/m0/s1", "smiles": "CC1=C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O"}, {"compound_id": 3443329, "pref_name": "3-BENZYLOXY-17-SUCCINOYLOXY-16,17-SECOESTRA-1,3,5(10)-TRIENE-16-NITRILE", "inchikey": "UZRCWDAXUKJRKD-NANFOGFDSA-N", "inchi": "InChI=1S/C29H33NO5/c1-29(19-35-28(33)12-11-27(31)32)15-13-24-23-10-8-22(34-18-20-5-3-2-4-6-20)17-21(23)7-9-25(24)26(29)14-16-30/h2-6,8,10,17,24-26H,7,9,11-15,18-19H2,1H3,(H,31,32)/t24-,25-,26+,29-/m1/s1", "smiles": "C[C@]1(COC(=O)CCC(=O)O)CC[C@H]2[C@@H](CCc3cc(OCc4ccccc4)ccc23)[C@@H]1CC#N"}, {"compound_id": 3432673, "pref_name": "ETHYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-CHLOROBENZO[D]THIAZOL-2-YLTHIO)PROPANOATE", "inchikey": "QUKUVQDICLTNQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN3O4S2/c1-6-25-14(23)9(2)27-16-20-11-8-12(10(19)7-13(11)28-16)22-17(24)26-15(21-22)18(3,4)5/h7-9H,6H2,1-5H3", "smiles": "CCOC(=O)C(C)Sc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Cl)cc2s1"}, {"compound_id": 3222919, "pref_name": "1H-INDOLE-3-CARBOXALDEHYDE, 1-METHOXY-2-PHENYL-", "inchikey": "BPVFSHVFYDLETP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO2/c1-19-17-15-10-6-5-9-13(15)14(11-18)16(17)12-7-3-2-4-8-12/h2-11H,1H3", "smiles": "COn1c2c(cccc2)c(C=O)c1c1ccccc1"}, {"compound_id": 3198359, "pref_name": "12-HYDROXY-N-[2-[1-OXYDECYL)AMINO]ETHYL]OCTADECANAMIDE", "inchikey": "GQWNQYFZCNNYOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60N2O3/c1-3-5-7-9-12-16-20-24-29(34)31-26-27-32-30(35)25-21-17-14-11-10-13-15-19-23-28(33)22-18-8-6-4-2/h28,33H,3-27H2,1-2H3,(H,31,34)(H,32,35)", "smiles": "CCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3450414, "pref_name": "5-CHLORO-2-((4-CHLOROPHENOXY)METHYL)-3-METHYL-3H-QUINAZOLIN-4-ONE", "inchikey": "ONJDNMNQATVOCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2O2/c1-20-14(9-22-11-7-5-10(17)6-8-11)19-13-4-2-3-12(18)15(13)16(20)21/h2-8H,9H2,1H3", "smiles": "CN1C(=Nc2cccc(Cl)c2C1=O)COc3ccc(Cl)cc3"}, {"compound_id": 3210619, "pref_name": "3,3,4,4,5,5,6,6,7,8,8,8-DODECAFLUORO-7-(TRIFLUOROMETHYL)OCTYL PROP-2-ENOATE", "inchikey": "UZNPGWWLKHTVQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7F15O2/c1-2-5(28)29-4-3-6(13,14)8(16,17)10(20,21)9(18,19)7(15,11(22,23)24)12(25,26)27/h2H,1,3-4H2", "smiles": "FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C"}, {"compound_id": 3440136, "pref_name": "N-(2-METHOXYPHENYL)-2-(2-(4-METHOXYPHENYL)ACETYL)HYDRAZINECARBOXAMIDE", "inchikey": "OYYQUCCQCRJOOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O4/c1-23-13-9-7-12(8-10-13)11-16(21)19-20-17(22)18-14-5-3-4-6-15(14)24-2/h3-10H,11H2,1-2H3,(H,19,21)(H2,18,20,22)", "smiles": "COc1ccc(CC(=O)NNC(=O)Nc2ccccc2OC)cc1"}, {"compound_id": 3254258, "pref_name": "DIPHEMETHOXIDINE", "inchikey": "UHZJPVXMMCFPNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO/c22-16-15-21-14-8-7-13-19(21)20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20,22H,7-8,13-16H2", "smiles": "OCCN1CCCCC1C(c2ccccc2)c3ccccc3"}, {"compound_id": 3237454, "pref_name": "5-OXO-L-PROLINOHYDRAZIDE", "inchikey": "UVODKQNEOJXKPD-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9N3O2/c6-8-5(10)3-1-2-4(9)7-3/h3H,1-2,6H2,(H,7,9)(H,8,10)", "smiles": "O=C1NC(C(=O)NN)CC1"}, {"compound_id": 3215560, "pref_name": "1-(4-METHOXYPHENYL)PYRROLIDIN-2-ONE", "inchikey": "IDJCCRRYIMWLSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-14-10-6-4-9(5-7-10)12-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3", "smiles": "COc1ccc(cc1)N1CCCC1=O"}, {"compound_id": 3246520, "pref_name": "ETHANOL, 2-(2-CHLOROPHENOXY)-", "inchikey": "FDQGMCQSIVZGHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO2/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4,10H,5-6H2", "smiles": "OCCOc1c(Cl)cccc1"}, {"compound_id": 3428467, "pref_name": "4-NITROQUINOLINE-1-OXIDE", "inchikey": "YHQDZJICGQWFHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H", "smiles": "[O-][N+](=O)c1cc[n+]([O-])c2ccccc12"}, {"compound_id": 3238730, "pref_name": "N-ACETYLDEHYDROALANINE METHYL ESTER", "inchikey": "SMWNFFKPVLVOQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO3/c1-4(6(9)10-3)7-5(2)8/h1H2,2-3H3,(H,7,8)", "smiles": "COC(=O)C(=C)NC(=O)C"}, {"compound_id": 3208576, "pref_name": "N-ISOPROPYL-N'-PHENYL-P-PHENYLENEDIAMINE", "inchikey": "OUBMGJOQLXMSNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3", "smiles": "CC(C)Nc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3260498, "pref_name": "4-(N,N-DIMETHYLAMINO)BENZENEDIAZONIUM CHLORIDE", "inchikey": "CCIAVEMREXZXAK-UHFFFAOYSA-M", "inchi": "InChI=1/C8H10N3.ClH/c1-11(2)8-5-3-7(10-9)4-6-8;/h3-6H,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].N#[N+]C1=CC=C(C=C1)N(C)C"}, {"compound_id": 3210456, "pref_name": "CARNIDAZOLE", "inchikey": "OVEVHVURWWTPFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16)", "smiles": "COC(=S)NCCn1c(C)ncc1[N+](=O)[O-]"}, {"compound_id": 3209722, "pref_name": "VIRIDICATUMTOXIN", "inchikey": "FNSQKFOXORBCCC-WBWZXODPSA-N", "inchi": "InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32,34-36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28-,29-,30+/m0/s1", "smiles": "CC1=CCCC([C@@]12CC3=C4[C@@H]([C@]5(CC(=O)C(=C([C@]5(C(=O)C4=C(C6=C3C2=C(C=C6O)OC)O)O)O)C(=O)N)O)O)(C)C"}, {"compound_id": 3200565, "pref_name": "PROPANOIC ACID, 2-[4-[[5-(TRIFLUOROMETHYL)-2-PYRIDINYL]OXY]PHENOXY]-, BUTYL ESTER, (2S)-", "inchikey": "VAIZTNZGPYBOGF-ZDUSSCGKSA-N", "inchi": "InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m0/s1", "smiles": "CCCCOC(=O)[C@H](C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1"}, {"compound_id": 3222634, "pref_name": "M-CHLOROTOLUENE", "inchikey": "OSOUNOBYRMOXQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3", "smiles": "Cc1cccc(Cl)c1"}, {"compound_id": 3218823, "pref_name": "2,4-DIMETHYLHEXANE-2,5-DIAMINE", "inchikey": "HPQKNNWENQFDLP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H20N2/c1-6(7(2)9)5-8(3,4)10/h6-7H,5,9-10H2,1-4H3", "smiles": "NC(C)C(C)CC(N)(C)C"}, {"compound_id": 3427869, "pref_name": "5-(2-CHLORO-4-FLUOROPHENYL)-7-(1-(CYCLOPROPYLMETHYL)PIPERIDIN-4-YL)-1-(2,6-DICHLOROPHENYL)-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE ", "inchikey": "MVPOVMMXSWJYCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27Cl3FN3O/c30-24-2-1-3-25(31)28(24)36-27-13-19(18-8-10-35(11-9-18)16-17-4-5-17)12-22(23(27)15-34-29(36)37)21-7-6-20(33)14-26(21)32/h1-3,6-7,12-14,17-18H,4-5,8-11,15-16H2,(H,34,37)", "smiles": "Fc1ccc(c(Cl)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)C5CCN(CC6CC6)CC5"}, {"compound_id": 3221656, "pref_name": "2-(2-CYCLOHEXYLETHYL)-1,3-DIOXOLANE", "inchikey": "VHRVDEZBJOARMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h10-11H,1-9H2", "smiles": "C(CC1CCCCC1)C1OCCO1"}, {"compound_id": 3437149, "pref_name": "(E)-N-(2-HYDROXYETHYL)-3-(4-HYDROXYPHENYL)ACRYLAMIDE", "inchikey": "BQMCJXGCNOWGST-ZZXKWVIFSA-N", "inchi": "InChI=1S/C11H13NO3/c13-8-7-12-11(15)6-3-9-1-4-10(14)5-2-9/h1-6,13-14H,7-8H2,(H,12,15)/b6-3+", "smiles": "OCCNC(=O)\\C=C\\c1ccc(O)cc1"}, {"compound_id": 3194179, "pref_name": "5-IODOISOPHTHALIC ACID", "inchikey": "QMDFYAWUWIIQFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5IO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)", "smiles": "OC(=O)c1cc(cc(I)c1)C(=O)O"}, {"compound_id": 3192979, "pref_name": "ELINAFIDE", "inchikey": "CSAUBGZZOLHVPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28N4O4/c36-28-24-12-10-20-6-1-3-8-22(20)26(24)30(38)34(28)18-16-32-14-5-15-33-17-19-35-29(37)25-13-11-21-7-2-4-9-23(21)27(25)31(35)39/h1-4,6-13,32-33H,5,14-19H2", "smiles": "O=C1N(CCNCCCNCCN2C(=O)c3ccc4ccccc4c3C2=O)C(=O)c5c1ccc6ccccc56"}, {"compound_id": 3211417, "pref_name": "METHYL (HYDROXYMETHYL)(METHOXYMETHYL)-CARBAMATE", "inchikey": "QNYFBSABYYASCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO4/c1-9-4-6(3-7)5(8)10-2/h7H,3-4H2,1-2H3", "smiles": "COCN(CO)C(=O)OC"}, {"compound_id": 2124140, "pref_name": "GUANETHIDINE MONOSULFATE", "inchikey": "YUFWAVFNITUSHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)", "smiles": "N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O"}, {"compound_id": 3256595, "pref_name": "2,3,4,4A,5,6,7,8-OCTAHYDRO-4,4A-DIMETHYL-6-(1-METHYLVINYL)-2-NAPHTHOL", "inchikey": "GFNWRKNVTHDNPV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3", "smiles": "OC1C=C2CCC(C(=C)C)CC2(C)C(C)C1"}, {"compound_id": 3432877, "pref_name": "2-((3-HYDROXYPHENYLIMINO)METHYL)PHENOL ", "inchikey": "UALRWOGQNILXLJ-NTEUORMPSA-N", "inchi": "InChI=1S/C13H11NO2/c15-12-6-3-5-11(8-12)14-9-10-4-1-2-7-13(10)16/h1-9,15-16H/b14-9+", "smiles": "Oc1cccc(c1)\\N=C\\c2ccccc2O"}, {"compound_id": 3226799, "pref_name": "BISCARBOFURAN N,N'-DISULFIDE", "inchikey": "RNNGCAGZVZIHNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O6S2/c1-23(2)14-16-12-17(10-11-18(16)31-23)29-21(27)25(5)33-34-26(6)22(28)30-19-9-7-8-15-13-24(3,4)32-20(15)19/h7-12H,13-14H2,1-6H3", "smiles": "CN(SSN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(=O)OC1=CC=C2OC(C)(C)CC2=C1"}, {"compound_id": 3243572, "pref_name": "[1-(BIPHENYL-4-YL)-2-PHENYLETHYL]MALONIC ACID", "inchikey": "QUFVZWVTYPOLSK-UHFFFAOYSA-N", "inchi": "InChI=1/C23H20O4/c24-22(25)21(23(26)27)20(15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20-21H,15H2,(H,24,25)(H,26,27)", "smiles": "O=C(O)C(C(=O)O)C(C=1C=CC(=CC1)C=2C=CC=CC2)CC=3C=CC=CC3"}, {"compound_id": 3442875, "pref_name": "7-(3-CHLOROBENZYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "YIVYTVJDZVTVQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClNO3/c17-12-3-1-2-11(8-12)10-21-13-4-5-15-14(9-13)16(19)18-6-7-20-15/h1-5,8-9H,6-7,10H2,(H,18,19)", "smiles": "Clc1cccc(COc2ccc3OCCNC(=O)c3c2)c1"}, {"compound_id": 3207531, "pref_name": "CARBAMIMIDIC ACID, METHYL ESTER, SULFATE (1:1)", "inchikey": "MDFRYRPNRLLJHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2O/c1-5-2(3)4/h1H3,(H3,3,4)", "smiles": "COC(=N)N.OS(=O)(=O)O"}, {"compound_id": 3215175, "pref_name": "3,6-BIS-BIPHENYL-4-YL-2,5-DIHYDROPYRROLO[3,4-C]PYRROLE-1,4-DIONE", "inchikey": "YLGDYASRRVBIRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20N2O2/c33-29-25-26(28(32-29)24-17-13-22(14-18-24)20-9-5-2-6-10-20)30(34)31-27(25)23-15-11-21(12-16-23)19-7-3-1-4-8-19/h1-18H,(H,31,34)(H,32,33)", "smiles": "O=C1NC(=C2C(=O)NC(=C12)c1ccc(cc1)-c1ccccc1)c1ccc(cc1)-c1ccccc1"}, {"compound_id": 3440260, "pref_name": "1,1-DICHLORO-2,2-DIETHOXYPROPANE", "inchikey": "QLBRFWXGGWJKFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14Cl2O2/c1-4-10-7(3,6(8)9)11-5-2/h6H,4-5H2,1-3H3", "smiles": "CCOC(C)(OCC)C(Cl)Cl"}, {"compound_id": 3214140, "pref_name": "MC-HILABA", "inchikey": "RHSLRMNOYRZULY-LKKIUZQFSA-N", "inchi": "InChI=1S/C48H71N7O12/c1-12-26(3)24-37-46(62)54-40(48(65)66)30(7)42(58)50-34(13-2)45(61)51-35(20-19-27(4)23-28(5)38(67-11)25-33-17-15-14-16-18-33)29(6)41(57)52-36(47(63)64)21-22-39(56)55(10)32(9)44(60)49-31(8)43(59)53-37/h14-20,23,26,28-31,34-38,40H,9,12-13,21-22,24-25H2,1-8,10-11H3,(H,49,60)(H,50,58)(H,51,61)(H,52,57)(H,53,59)(H,54,62)(H,63,64)(H,65,66)/b20-19+,27-23+/t26-,28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CC)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)C[C@@H](C)CC)=O)=O)=O)=O"}, {"compound_id": 3216524, "pref_name": "ISOOCTADECANAMIDE, N-[3-(DIMETHYLAMINO)PROPYL]-", "inchikey": "NZXVYLJKFYSEPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48N2O/c1-22(2)18-15-13-11-9-7-5-6-8-10-12-14-16-19-23(26)24-20-17-21-25(3)4/h22H,5-21H2,1-4H3,(H,24,26)", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)NCCCN(C)C"}, {"compound_id": 2126026, "pref_name": "BMS-791826", "inchikey": "DZBKAUMYTFPJIS-HSZRJFAPSA-N", "inchi": "InChI=1S/C28H26FN5O3S/c1-5-34(4)25(35)17-11-10-16(14-20(17)29)21-13-12-19-23(18-8-6-7-9-22(18)37-24(19)31-21)28(2,3)26(36)32-27-33-30-15-38-27/h6-15,23H,5H2,1-4H3,(H,32,33,36)/t23-/m1/s1", "smiles": "CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F"}, {"compound_id": 3212597, "pref_name": "(PERFLUOROETHYL)METHYL IODIDE", "inchikey": "HENALDZJQYAUBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2F5I/c4-2(5,1-9)3(6,7)8/h1H2", "smiles": "FC(F)(F)C(F)(F)CI"}, {"compound_id": 3436173, "pref_name": "2-(4-AMINOPHENYL)-6-(MORPHOLINOMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "ADGYWGQHZHZJSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3/c21-16-4-2-15(3-5-16)20-12-18(23)17-11-14(1-6-19(17)25-20)13-22-7-9-24-10-8-22/h1-6,11-12H,7-10,13,21H2", "smiles": "Nc1ccc(cc1)C2=CC(=O)c3cc(CN4CCOCC4)ccc3O2"}, {"compound_id": 3206385, "pref_name": "ZIRCONIUM", "inchikey": "QCWXUUIWCKQGHC-UHFFFAOYSA-N", "inchi": "InChI=1/Zr/q+2", "smiles": "[Zr]"}, {"compound_id": 3236985, "pref_name": "1-CHLOROMETHYLPYRENE", "inchikey": "MVNXSXOJYGSNQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10H2", "smiles": "ClCc1ccc2ccc3cccc4ccc1c2c34"}, {"compound_id": 3453269, "pref_name": "2-((6-CHLOROPYRIDIN-3-YL)METHOXY)-N-PHENYLBENZAMIDE", "inchikey": "DNLSUZGQPBFYSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN2O2/c20-18-11-10-14(12-21-18)13-24-17-9-5-4-8-16(17)19(23)22-15-6-2-1-3-7-15/h1-12H,13H2,(H,22,23)", "smiles": "Clc1ccc(COc2ccccc2C(=O)Nc3ccccc3)cn1"}, {"compound_id": 3454819, "pref_name": "6-(ETHYLSULFONYL)-1,1-DIMETHYL-5,7-DINITRO-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "WXBASHGEGFRQLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O6S/c1-4-23(21,22)13-11(15(17)18)8-10-9(12(13)16(19)20)6-5-7-14(10,2)3/h8H,4-7H2,1-3H3", "smiles": "CCS(=O)(=O)c1c(cc2c(CCCC2(C)C)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3427127, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-[(4-METHYLPHENYL)FORMAMIDO]-3-PHENYLPROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "AEJKKYFZJQTDMD-JBTWBBNCSA-N", "inchi": "InChI=1S/C48H53NO14/c1-25-18-20-30(21-19-25)42(55)49-36(29-14-10-8-11-15-29)37(53)44(57)61-32-23-48(58)41(62-43(56)31-16-12-9-13-17-31)39-46(7,33(52)22-34-47(39,24-59-34)63-28(4)51)40(54)38(60-27(3)50)35(26(32)2)45(48,5)6/h8-21,32-34,36-39,41,52-53,58H,22-24H2,1-7H3,(H,49,55)/t32-,33-,34+,36-,37+,38+,39-,41-,46+,47-,48+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccc(C)cc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3203932, "pref_name": "3-METHYLOCTANE", "inchikey": "SEEOMASXHIJCDV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3", "smiles": "CCCCCC(C)CC"}, {"compound_id": 3454233, "pref_name": "BENZOIC ACID N'-BENZOYL-N'-BUTYL-HYDRAZIDE", "inchikey": "JPCINQVIGWHSIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O2/c1-2-3-14-20(18(22)16-12-8-5-9-13-16)19-17(21)15-10-6-4-7-11-15/h4-13H,2-3,14H2,1H3,(H,19,21)", "smiles": "CCCCN(NC(=O)c1ccccc1)C(=O)c2ccccc2"}, {"compound_id": 3208664, "pref_name": "PREGNA-4,6-DIENE-3,20-DIONE, 17-(ACETYLOXY)-6-METHYL-, (9BETA,10ALPHA)-", "inchikey": "RQZAXGRLVPAYTJ-JJIRRVJSSA-N", "inchi": "InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19-,20+,22+,23+,24+/m1/s1", "smiles": "CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C)C(C)=O"}, {"compound_id": 3459161, "pref_name": "ETHYL 4-METHYLBENZO[D]THIAZOL-2-YLCARBAMATE", "inchikey": "MULIROJBYBXGDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2S/c1-3-15-11(14)13-10-12-9-7(2)5-4-6-8(9)16-10/h4-6H,3H2,1-2H3,(H,12,13,14)", "smiles": "CCOC(=O)Nc1nc2c(C)cccc2s1"}, {"compound_id": 3212069, "pref_name": "5-BROMO-2-FLUOROBENZONITRILE", "inchikey": "GYCNHFWRPJXTSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3BrFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H", "smiles": "Fc1ccc(Br)cc1C#N"}, {"compound_id": 3255510, "pref_name": "N-(2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)HEXANE-1,6-DIAMINE", "inchikey": "GXFQBBOZTNQHMW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H33N3/c1-14(2)11-13(12-15(3,4)18-14)17-10-8-6-5-7-9-16/h13,17-18H,5-12,16H2,1-4H3", "smiles": "NCCCCCCNC1CC(NC(C)(C)C1)(C)C"}, {"compound_id": 3433577, "pref_name": "TETRAHYDROFURAN-3-CARBOXYLIC ACID", "inchikey": "BOTREHHXSQGWTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O3/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)", "smiles": "OC(=O)C1CCOC1"}, {"compound_id": 3262130, "pref_name": "1-CHLORO-2-FLUOROBENZENE", "inchikey": "ZCJAYDKWZAWMPR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4ClF/c7-5-3-1-2-4-6(5)8/h1-4H", "smiles": "FC=1C=CC=CC1Cl"}, {"compound_id": 3260800, "pref_name": "(1A,2\u00df,5A)-2',2'-DICHLORO-6,6-DIMETHYLSPIRO[BICYCLO[3.1.1]HEPTANE-2,1'-CYCLOPROPANE]", "inchikey": "UUPDOKKQMUDIQL-QXFUBDJGSA-N", "inchi": "InChI=1/C11H16Cl2/c1-9(2)7-3-4-10(8(9)5-7)6-11(10,12)13/h7-8H,3-6H2,1-2H3", "smiles": "ClC1(Cl)CC21CCC3CC2C3(C)C"}, {"compound_id": 3231377, "pref_name": "3-HEXYN-1-OL", "inchikey": "ODEHKVYXWLXRRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h7H,2,5-6H2,1H3", "smiles": "CCC#CCCO"}, {"compound_id": 3229120, "pref_name": "1,1'-BIPHENYL, 4-ETHOXY-4'-PENTYL-", "inchikey": "KOAUFWIBJVYJHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O/c1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20-4-2/h8-15H,3-7H2,1-2H3", "smiles": "CCCCCc1ccc(cc1)c1ccc(OCC)cc1"}, {"compound_id": 3229414, "pref_name": "CAMBENDAZOLE", "inchikey": "QZWHWHNCPFEXLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)", "smiles": "CC(C)OC(=O)Nc1ccc2nc([nH]c2c1)-c1cscn1"}, {"compound_id": 3229001, "pref_name": "2-NAPHTHALENESULFONIC ACID, 7-[[4,6-BIS[[3-(DIETHYLAMINO)PROPYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[[4-(PHENYLAZO)PHENYL]AZO]-, MONOACETATE (SALT)", "inchikey": "QOJOEFSUDMHIOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H50N12O4S/c1-5-50(6-2)24-12-22-40-37-43-38(41-23-13-25-51(7-3)8-4)45-39(44-37)42-32-20-21-33-28(26-32)27-34(56(53,54)55)35(36(33)52)49-48-31-18-16-30(17-19-31)47-46-29-14-10-9-11-15-29/h9-11,14-21,26-27,48H,5-8,12-13,22-25H2,1-4H3,(H,53,54,55)(H3,40,41,42,43,44,45)/b47-46+,49-35-", "smiles": "CC(=O)O.CCN(CC)CCCNc1nc(Nc2cc3c(cc2)C(=O)/C(=NNc2ccc(cc2)N=Nc2ccccc2)/C(=C3)S(=O)(=O)O)nc(NCCCN(CC)CC)n1"}, {"compound_id": 3206649, "pref_name": "N-ETHYLPYRIDINE-2-ETHYLAMINE", "inchikey": "IFZVQNMIQKLTKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-2-10-8-6-9-5-3-4-7-11-9/h3-5,7,10H,2,6,8H2,1H3", "smiles": "CCNCCc1ncccc1"}, {"compound_id": 3255580, "pref_name": "3-THIOPHENAMINE, N-(2-METHOXY-1-METHYLETHYL)-2,4-DIMETHYL-", "inchikey": "MKTFWDHZGUUGQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NOS/c1-7-6-13-9(3)10(7)11-8(2)5-12-4/h6,8,11H,5H2,1-4H3", "smiles": "COCC(C)Nc1c(C)scc1C"}, {"compound_id": 3449518, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-PENTADECYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "VOWBPLXCAGJVBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H41F2NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24-19-21-25(22-20-24)28-23-34-30(33-28)29-26(31)17-15-18-27(29)32/h15,17-22,28H,2-14,16,23H2,1H3", "smiles": "CCCCCCCCCCCCCCCc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3456743, "pref_name": "1-(3-(4-CHLOROPHENYL)-3,4-DIHYDRO-2-(1H-IMIDAZOL-1-YL)-QUINAZOLIN-4-YL)PROPAN-2-ONE", "inchikey": "UEWXQPJOKRHBNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN4O/c1-14(26)12-19-17-4-2-3-5-18(17)23-20(24-11-10-22-13-24)25(19)16-8-6-15(21)7-9-16/h2-11,13,19H,12H2,1H3", "smiles": "CC(=O)CC1N(C(=Nc2ccccc12)n3ccnc3)c4ccc(Cl)cc4"}, {"compound_id": 3201772, "pref_name": "3-PHENYL-3-CYCLOBUTENE-1,2-DIONE", "inchikey": "KLGVPAWHYZDGCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O2/c11-9-6-8(10(9)12)7-4-2-1-3-5-7/h1-6H", "smiles": "O=C1C=C(C1=O)c1ccccc1"}, {"compound_id": 3221201, "pref_name": "DIMEFADANE", "inchikey": "GAVBHVRHVQMWEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N/c1-18(2)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17/h3-11,16-17H,12H2,1-2H3", "smiles": "CN(C)C1CC(c2ccccc12)c1ccccc1"}, {"compound_id": 3255686, "pref_name": "4-HYDROXY-5-METHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "IBEUEXKFVGJSDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O2/c1-3-2-6-5(9)7-4(3)8/h3-4,8H,2H2,1H3,(H2,6,7,9)", "smiles": "CC1CNC(=O)NC1O"}, {"compound_id": 3215435, "pref_name": "TIN", "inchikey": "ATJFFYVFTNAWJD-UHFFFAOYSA-N", "inchi": "InChI=1S/Sn", "smiles": "[Sn]"}, {"compound_id": 3257786, "pref_name": "TETRASODIUM 5-[[4-[[2,6-DIAMINO-3-[[8-HYDROXY-3,6-DISULPHONATO-7-[(4-SULPHONATO-1-NAPHTHYL)AZO]-2-NAPHTHYL]AZO]-5-TOLYL]AZO][1,1-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "ISOFTHCWXANWGO-AICJETOVSA-N", 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"InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)", "smiles": "CC1=C2C(=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=N2)C4=CC=CC=C4Cl)NN1"}, {"compound_id": 3203841, "pref_name": "1,2-BIS(METHYLTHIO)ETHANE", "inchikey": "UJTDKNZVLGVLFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10S2/c1-5-3-4-6-2/h3-4H2,1-2H3", "smiles": "CSCCSC"}, {"compound_id": 2127664, "pref_name": "OXYMORPHONE", "inchikey": "UQCNKQCJZOAFTQ-ISWURRPUSA-N", "inchi": "InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5"}, {"compound_id": 3448393, "pref_name": "2,4-BIS(METHYLTHIO)-N,N-DIMETHYL-BUTYLAMINE", "inchikey": "QVBDUGBNDYTGJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NS2/c1-9(2)7-8(11-4)5-6-10-3/h8H,5-7H2,1-4H3", "smiles": "CSCCC(CN(C)C)SC"}, {"compound_id": 2318913, "pref_name": "BROMODIPHENHYDRAMINE", "inchikey": "NUNIWXHYABYXKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3", "smiles": "CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1"}, {"compound_id": 3256710, "pref_name": "2-(ISOPROPYL)-N,5-DIMETHYLCYCLOHEXANECARBOXAMIDE", "inchikey": "COUUXWBCHWHELF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23NO/c1-8(2)10-6-5-9(3)7-11(10)12(14)13-4/h8-11H,5-7H2,1-4H3,(H,13,14)", "smiles": "O=C(NC)C1CC(C)CCC1C(C)C"}, {"compound_id": 3245508, "pref_name": "2,5-DIMETHYLHEXAN-3-OL", "inchikey": "SNKTZHPOKPYBPT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-6(2)5-8(9)7(3)4/h6-9H,5H2,1-4H3", "smiles": "OC(CC(C)C)C(C)C"}, {"compound_id": 3208775, "pref_name": "ETHYL 4-(1H-BENZIMIDAZOL-2-YLAMINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "IMLIPHSGYFXWAA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20N4O2/c1-2-21-15(20)19-9-7-11(8-10-19)16-14-17-12-5-3-4-6-13(12)18-14/h3-6,11H,2,7-10H2,1H3,(H2,16,17,18)", "smiles": "O=C(OCC)N1CCC(NC2=NC=3C=CC=CC3N2)CC1"}, {"compound_id": 3207606, "pref_name": "CYCLOHEXYL 2-HYDROXYBENZOATE", "inchikey": "NUQDJSMHGCTKNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2", "smiles": "Oc1ccccc1C(=O)OC1CCCCC1"}, {"compound_id": 3434199, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(ETHYLSULFINYL)-5-(2,2,2-TRICHLORO-1-ETHOXYETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "NERQBPBHUKBEHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl5F3N4O2S/c1-3-31-15(16(20,21)22)27-14-13(32(30)4-2)11(7-26)28-29(14)12-9(18)5-8(6-10(12)19)17(23,24)25/h5-6,15,27H,3-4H2,1-2H3", "smiles": "CCOC(Nc1c([S+]([O-])CC)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)C(Cl)(Cl)Cl"}, {"compound_id": 3452882, "pref_name": "(E)-N-(4-ISOPROPYLPHENYL)CINNAMAMIDE", "inchikey": "SRJUSGJYCYFWDF-MDWZMJQESA-N", "inchi": "InChI=1S/C18H19NO/c1-14(2)16-9-11-17(12-10-16)19-18(20)13-8-15-6-4-3-5-7-15/h3-14H,1-2H3,(H,19,20)/b13-8+", "smiles": "CC(C)c1ccc(NC(=O)\\C=C\\c2ccccc2)cc1"}, {"compound_id": 3202301, "pref_name": "4-AMINO-A-METHYLBENZYL ALCOHOL", "inchikey": "JDEYBJHOTWGYFE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,9H2,1H3", "smiles": "OC(C1=CC=C(N)C=C1)C"}, {"compound_id": 3240750, "pref_name": "1-PROPANONE, 1-[4-(1,1-DIMETHYLETHYL)PHENYL]-2-HYDROXY-2-METHYL-", "inchikey": "JHXJMPVUVKIGKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4,5)16/h6-9,16H,1-5H3", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)C(C)(C)O"}, {"compound_id": 3441622, "pref_name": "(Z)-13-(METHOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "MYFMEYROOPWPNE-VKAVYKQESA-N", "inchi": "InChI=1S/C15H28N2O2/c1-19-17-14-10-8-6-4-2-3-5-7-9-11-15(18)16-13-12-14/h2-13H2,1H3,(H,16,18)/b17-14-", "smiles": "CO\\N=C/1\\CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 3255080, "pref_name": "TERMINALINE", "inchikey": "QTNGLMWAVBOBLJ-RCFZRFIHSA-N", "inchi": "InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1", "smiles": "C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)C)N(C)C"}, {"compound_id": 2127617, "pref_name": "ONALESPIB", "inchikey": "IFRGXKKQHBVPCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3", "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O"}, {"compound_id": 3460151, "pref_name": "1-AMINO-3-[2-(4-METHYLPHENOXY)QUINOLIN-3-YL]-7-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "UAMBQLKRWRRXIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20N6O/c1-17-7-10-20(11-8-17)37-30-21(14-19-5-3-4-6-24(19)35-30)27-22(15-31)28(33)36-26-12-9-18(2)13-25(26)34-29(36)23(27)16-32/h3-14H,33H2,1-2H3", "smiles": "Cc1ccc(Oc2nc3ccccc3cc2c4c(C#N)c(N)n5c6ccc(C)cc6nc5c4C#N)cc1"}, {"compound_id": 3235836, "pref_name": "BIS(2-ETHYLHEXYL) DODECANEDIOATE", "inchikey": "MTPSFISGWJGUGN-UHFFFAOYSA-N", "inchi": "InChI=1/C28H54O4/c1-5-9-19-25(7-3)23-31-27(29)21-17-15-13-11-12-14-16-18-22-28(30)32-24-26(8-4)20-10-6-2/h25-26H,5-24H2,1-4H3", "smiles": "O=C(OCC(CC)CCCC)CCCCCCCCCCC(=O)OCC(CC)CCCC"}, {"compound_id": 3228127, "pref_name": "OCTADECYL OCTANOATE", "inchikey": "VNLRTFSQCPNNIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-28-26(27)24-22-20-8-6-4-2/h3-25H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC"}, {"compound_id": 3224614, "pref_name": "HEXANEDIOIC ACID, BIS[2-[ETHYL(3-METHYLPHENYL)AMINO]ETHYL] ESTER", "inchikey": "GSGOXDRESSXNBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H40N2O4/c1-5-29(25-13-9-11-23(3)21-25)17-19-33-27(31)15-7-8-16-28(32)34-20-18-30(6-2)26-14-10-12-24(4)22-26/h9-14,21-22H,5-8,15-20H2,1-4H3", "smiles": "CCN(CCOC(=O)CCCCC(=O)OCCN(CC)c1cccc(C)c1)c1cc(C)ccc1"}, {"compound_id": 3458472, "pref_name": "(2S)-2-{2-[11-({[(1S)-1-CARBOXY-2-METHYLPROPYL]CARBAMOYL}METHYL)-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL]ACETAMIDO}-3-METHYLBUTANOIC ACID", "inchikey": "HWRLMRCTKGNUTF-HHBMQTEVSA-N", "inchi": "InChI=1S/C25H36N2O8/c1-8(2)20(22(30)31)26-12(28)6-24(34)16-10-5-11-15-14(10)18(24)19(15)25(35,17(11)16)7-13(29)27-21(9(3)4)23(32)33/h8-11,14-21,34-35H,5-7H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)/t10?,11?,14?,15?,16?,17?,18?,19?,20-,21-,24?,25?/m0/s1", "smiles": "CC(C)[C@H](NC(=O)CC1(O)C2C3CC4C5C3C1C5C(O)(CC(=O)N[C@@H](C(C)C)C(=O)O)C24)C(=O)O"}, {"compound_id": 3253011, "pref_name": "3A,17,21-TRIHYDROXY-5A-PREGNAN-20-ONE", "inchikey": "UPTAPIKFKZGAGM-RBBWHVFISA-N", "inchi": "InChI=1/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3", "smiles": "C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO"}, {"compound_id": 3443099, "pref_name": "2-[N-(6-METHOXYBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "OEBSRPFPPUXRNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5O3S/c1-28-14-4-5-16-17(13-14)29-20(22-16)23-18-15(3-2-6-21-18)19(27)25-9-7-24(8-10-25)11-12-26/h2-6,13,26H,7-12H2,1H3,(H,21,22,23)", "smiles": "COc1ccc2nc(Nc3ncccc3C(=O)N4CCN(CCO)CC4)sc2c1"}, {"compound_id": 3257525, "pref_name": "3-HEXYLBUT-3-EN-2-ONE", "inchikey": "GNRZAJLYNQVOHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-4-5-6-7-8-9(2)10(3)11/h2,4-8H2,1,3H3", "smiles": "O=C(C(=C)CCCCCC)C"}, {"compound_id": 3250541, "pref_name": "9-OXABICYCLO[6.1.0]NONAN-2-OL", "inchikey": "BPTGWPMLXFRPHK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c9-6-4-2-1-3-5-7-8(6)10-7/h6-9H,1-5H2", "smiles": "OC1CCCCCC2OC12"}, {"compound_id": 3248358, "pref_name": "3-[(2-HYDROXYDODECYL)METHYLAMINO]PROPANE-1,2-DIOL", "inchikey": "PFGDHGPYLSLZQD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H35NO3/c1-3-4-5-6-7-8-9-10-11-15(19)12-17(2)13-16(20)14-18/h15-16,18-20H,3-14H2,1-2H3", "smiles": "OCC(O)CN(C)CC(O)CCCCCCCCCC"}, {"compound_id": 3244073, "pref_name": "2-NAPHTHALENOL, 5-AMINO-8-(PHENYLAZO)-", "inchikey": "ZWXQXQSSUBQHNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O/c17-15-8-9-16(14-10-12(20)6-7-13(14)15)19-18-11-4-2-1-3-5-11/h1-10,20H,17H2", "smiles": "NC1=C2C=CC(=O)C=C2/C(=N/Nc2ccccc2)/C=C1"}, {"compound_id": 3434782, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL 4-CYANOBENZOATE", "inchikey": "JJPLRSCPOLOLEZ-SIKLNZKXSA-N", "inchi": "InChI=1S/C22H19NO5/c1-22-9-2-3-16(13-27-20(24)15-6-4-14(11-23)5-7-15)18(22)21(25)28-19(22)17-8-10-26-12-17/h4-8,10,12,19H,2-3,9,13H2,1H3/t19-,22+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)COC(=O)c4ccc(cc4)C#N"}, {"compound_id": 3234139, "pref_name": "SODIUM 3-[[4-[[4-(2-HYDROXYBUTOXY)-3-METHYLPHENYL]AZO]-3-METHOXYPHENYL]AZO]BENZENESULPHONATE", "inchikey": "BYTKSDCHPLKAPL-UHFFFAOYSA-M", "inchi": "InChI=1/C24H26N4O6S.Na/c1-4-20(29)15-34-23-11-9-18(12-16(23)2)27-28-22-10-8-19(14-24(22)33-3)26-25-17-6-5-7-21(13-17)35(30,31)32;/h5-14,20,29H,4,15H2,1-3H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].COc2cc(ccc2N=Nc1cc(C)c(OCC(O)CC)cc1)N=Nc3cccc(c3)S([O-])(=O)=O"}, {"compound_id": 3460415, "pref_name": "(R,E)-7-METHOXY-1-(PIPERIDIN-1-YL)TETRADEC-4-EN-1-ONE", "inchikey": "SHEHGPREIYXOHF-QPGLYAHGSA-N", "inchi": "InChI=1S/C20H37NO2/c1-3-4-5-6-9-14-19(23-2)15-10-7-11-16-20(22)21-17-12-8-13-18-21/h7,10,19H,3-6,8-9,11-18H2,1-2H3/b10-7+/t19-/m1/s1", "smiles": "CCCCCCC[C@H](C\\C=C\\CCC(=O)N1CCCCC1)OC"}, {"compound_id": 3224026, "pref_name": "5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID, 3-[[(AMINOCARBONYL)OXY]METHYL]-7-METHOXY-7-[[6-(METHOXYMETHOXY)-5-[[(4-METHYLPHENYL)SULFONYL]AMINO]-1,6-DIOXOHEXYL]AMINO]-8-OXO-, METHOXYMETHYL ESTER, [6R-[6A,7A,7(R*)]]-", "inchikey": "YBVOYFJRYXRGHG-UHFFFAOYSA-N", "inchi": "InChI=1/C27H36N4O13S2/c1-16-8-10-18(11-9-16)46(37,38)30-19(22(33)43-14-39-2)6-5-7-20(32)29-27(41-4)24(35)31-21(23(34)44-15-40-3)17(12-42-26(28)36)13-45-25(27)31/h8-11,19,25,30H,5-7,12-15H2,1-4H3,(H2,28,36)(H,29,32)", "smiles": "O=C(OCC1=C(C(=O)OCOC)N2C(=O)C(OC)(NC(=O)CCCC(NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)OCOC)C2SC1)N"}, {"compound_id": 3216946, "pref_name": "1-(4-IODOPHENYL)ETHAN-1-ONE", "inchikey": "JZJWCDQGIPQBAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3", "smiles": "CC(=O)c1ccc(I)cc1"}, {"compound_id": 3442412, "pref_name": "2-PROPYL-D-DIBOA", "inchikey": "YFGABHBLFBPNDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-2-5-10-11(13)12(14)8-6-3-4-7-9(8)15-10/h3-4,6-7,10,14H,2,5H2,1H3", "smiles": "CCCC1Oc2ccccc2N(O)C1=O"}, {"compound_id": 3232562, "pref_name": "N-((4-(AMINOMETHYL)PHENYL)METHYL)-P-XYLENE-ALPHA-ALPHA'-DIAMINE", "inchikey": "KVHJJDFCSSPRDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3/c17-9-13-1-5-15(6-2-13)11-19-12-16-7-3-14(10-18)4-8-16/h1-8,19H,9-12,17-18H2", "smiles": "NCc1ccc(CNCc2ccc(CN)cc2)cc1"}, {"compound_id": 3238621, "pref_name": "NORBORNYLENE", "inchikey": "JFNLZVQOOSMTJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2", "smiles": "C1CC2CC1C=C2"}, {"compound_id": 3438064, "pref_name": "2-(1-((ETHYLIDENEAMINO)METHYL)CYCLOHEXYL)ACETIC ACID", "inchikey": "KKJOJCSROIOYGE-SWGQDTFXSA-N", "inchi": "InChI=1S/C11H19NO2/c1-2-12-9-11(8-10(13)14)6-4-3-5-7-11/h2H,3-9H2,1H3,(H,13,14)/b12-2+", "smiles": "C\\C=N\\CC1(CC(=O)O)CCCCC1"}, {"compound_id": 3458115, "pref_name": "4-[3-(4-METHYL-BENZOYL)-2,4-DIOXO-THIAZOLIDIN-5-YLIDENEMETHYL]-N-(4-PHENYL-THIAZOL-2-YL)-BENZENESULFONAMIDE", "inchikey": "IHTQUULFJWHYQA-HAHDFKILSA-N", "inchi": "InChI=1S/C27H19N3O5S3/c1-17-7-11-20(12-8-17)24(31)30-25(32)23(37-27(30)33)15-18-9-13-21(14-10-18)38(34,35)29-26-28-22(16-36-26)19-5-3-2-4-6-19/h2-16H,1H3,(H,28,29)/b23-15-", "smiles": "Cc1ccc(cc1)C(=O)N2C(=O)S\\C(=C/c3ccc(cc3)S(=O)(=O)Nc4nc(cs4)c5ccccc5)\\C2=O"}, {"compound_id": 3233875, "pref_name": "ACETIC ACID, MERCAPTO-, OCTADECYL ESTER", "inchikey": "JQTFPHLEQLLQOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19-23/h23H,2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CS"}, {"compound_id": 3204595, "pref_name": "2-CHLORO-3-FLUOROANILINE", "inchikey": "FJKIADFDXOCBRV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5ClFN/c7-6-4(8)2-1-3-5(6)9/h1-3H,9H2", "smiles": "FC1=CC=CC(N)=C1Cl"}, {"compound_id": 3452802, "pref_name": "(E)-2-(4'-(METHYLSULFONYL)BIPHENYL-3-YL)-3-(4-(METHYLSULFONYL)PHENYL)ACRYLIC ACID", "inchikey": "SFJDURCOZPZEPM-HYARGMPZSA-N", "inchi": "InChI=1S/C23H20O6S2/c1-30(26,27)20-10-6-16(7-11-20)14-22(23(24)25)19-5-3-4-18(15-19)17-8-12-21(13-9-17)31(2,28)29/h3-15H,1-2H3,(H,24,25)/b22-14+", "smiles": "CS(=O)(=O)c1ccc(\\C=C(\\C(=O)O)/c2cccc(c2)c3ccc(cc3)S(=O)(=O)C)cc1"}, {"compound_id": 3452077, "pref_name": "5-(5-METHYL-2-PHENYL-1H-INDOL-3-YL)-7-PHENYLPYRIDO[2,3-D]PYRIMIDIN-4(3H)-ONE", "inchikey": "ILTFSRPYHZQYDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20N4O/c1-17-12-13-22-20(14-17)24(26(31-22)19-10-6-3-7-11-19)21-15-23(18-8-4-2-5-9-18)32-27-25(21)28(33)30-16-29-27/h2-16,31H,1H3,(H,29,30,32,33)", "smiles": "Cc1ccc2[nH]c(c3ccccc3)c(c4cc(nc5N=CNC(=O)c45)c6ccccc6)c2c1"}, {"compound_id": 3235753, "pref_name": "C.I. PIGMENT RED 3", "inchikey": "ZLFVRXUOSPRRKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,21H,1H3", "smiles": "O=[N+]([O-])C1=CC(=CC=C1N=NC2=C(O)C=CC=3C=CC=CC32)C"}, {"compound_id": 3213400, "pref_name": "2,4-DIHYDRO-4-[(3-METHOXYPHENYL)AZO]-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "JLXUFXYSMWPCQF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16N4O2/c1-12-16(19-18-13-7-6-10-15(11-13)23-2)17(22)21(20-12)14-8-4-3-5-9-14/h3-11,16H,1-2H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=CC(OC)=C2)C=3C=CC=CC3"}, {"compound_id": 3430679, "pref_name": "3-(2-(METHOXYIMINO)PROPOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "FJCSQKCBQKYXSF-DEDYPNTBSA-N", "inchi": "InChI=1S/C19H17NO4/c1-13(20-22-2)12-23-19-17(21)15-10-6-7-11-16(15)24-18(19)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/b20-13+", "smiles": "CO\\N=C(/C)\\COC1=C(Oc2ccccc2C1=O)c3ccccc3"}, {"compound_id": 3445669, "pref_name": "2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)-3-(4-METHOXYPHENYL)PROPANOIC ACID", "inchikey": "OUBDUKXSQBAOIO-XJVQAEGPSA-N", "inchi": "InChI=1S/C41H61NO5/c1-36(2)19-21-41(25-34(44)42-30(35(45)46)23-26-9-11-27(47-8)12-10-26)22-20-39(6)28(29(41)24-36)13-14-32-38(5)17-16-33(43)37(3,4)31(38)15-18-40(32,39)7/h9-13,29-33,43H,14-25H2,1-8H3,(H,42,44)(H,45,46)/t29-,30?,31-,32+,33-,38-,39+,40+,41+/m0/s1", "smiles": "COc1ccc(CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C4=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3)C(=O)O)cc1"}, {"compound_id": 3207063, "pref_name": "AURANTIAMIDE ACETATE", "inchikey": "VZPAURMDJZOGHU-SKCDSABHSA-N", "inchi": "InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1", "smiles": "CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3"}, {"compound_id": 3221048, "pref_name": "C14 ALCOHOL, 5 EO, 2 PO", "inchikey": "MYVHHLVHVGFROC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-36-27-29(2)38-28-30(3)37-26-25-35-24-23-34-22-21-33-20-19-32-18-16-31/h29-31H,4-28H2,1-3H3", "smiles": "CCCCCCCCCCCCCCOCC(OCC(OCCOCCOCCOCCOCCO)C)C"}, {"compound_id": 3249765, "pref_name": "((2,2,8-TRIMETHYL-4H-1,3-DIOXINO(4,5-C)PYRIDIN-5-YL)METHYL) HYDROGEN SUCCINATE", "inchikey": "QXAWEIDCMROCDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO6/c1-9-14-11(8-21-15(2,3)22-14)10(6-16-9)7-20-13(19)5-4-12(17)18/h6H,4-5,7-8H2,1-3H3,(H,17,18)", "smiles": "Cc1ncc(COC(=O)CCC(=O)O)c2c1OC(C)(C)OC2"}, {"compound_id": 2324575, "pref_name": "CONTELTINIB ", "inchikey": "NPJCURIANJMFEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H45N9O3S/c1-22(2)38-45(42,43)29-8-6-5-7-27(29)34-31-25-11-14-33-30(25)36-32(37-31)35-26-10-9-24(21-28(26)44-4)40-15-12-23(13-16-40)41-19-17-39(3)18-20-41/h5-10,21-23,38H,11-20H2,1-4H3,(H3,33,34,35,36,37)", "smiles": "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2"}, {"compound_id": 3261508, "pref_name": "BENZENESULFONIC ACID, 2(OR 5)-[(4-AMINO-3-BROMO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)AMINO]-5(OR 2)-METHYL-", "inchikey": "SHONRZHXNYRHLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15BrN2O5S/c1-10-5-4-8-14(21(10)30(27,28)29)24-15-9-13(22)18(23)17-16(15)19(25)11-6-2-3-7-12(11)20(17)26/h2-9,24H,23H2,1H3,(H,27,28,29)", "smiles": "Cc1cccc(Nc2cc(Br)c(N)c3c2C(=O)c2c(cccc2)C3=O)c1S(=O)(=O)O"}, {"compound_id": 3439925, "pref_name": "TOLUENE-4-SULFONIC ACID 4-[BIS-(3-CHLORO-BENZYL)-AMINO]-PHENYL ESTER", "inchikey": "RAPYUAAVRDXMGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23Cl2NO3S/c1-20-8-14-27(15-9-20)34(31,32)33-26-12-10-25(11-13-26)30(18-21-4-2-6-23(28)16-21)19-22-5-3-7-24(29)17-22/h2-17H,18-19H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N(Cc3cccc(Cl)c3)Cc4cccc(Cl)c4"}, {"compound_id": 3441521, "pref_name": "6-(3-CHLOROPHENYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZIN-4(1H)-ONE", "inchikey": "KOPHHOYHLXKSJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClN4OS/c12-6-2-1-3-7(4-6)14-11-15-9-8(5-13-16-9)10(17)18-11/h1-5H,(H2,13,14,15,16)", "smiles": "Clc1cccc(NC2=Nc3[nH]ncc3C(=O)S2)c1"}, {"compound_id": 3223944, "pref_name": "OCTADECA-9-CIS, 11-TRANS, 13-TRANS-TRIENOIC ACID", "inchikey": "CUXYLFPMQMFGPL-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)", "smiles": "CCCCC=CC=CC=CCCCCCCCC(=O)O"}, {"compound_id": 3217493, "pref_name": "3-AMINOBENZENETHIOL", "inchikey": "KFFUEVDMVNIOHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NS/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2", "smiles": "Nc1cc([S-])ccc1"}, {"compound_id": 3241057, "pref_name": "2-HYDROXY-4-[(3-METHYLHEPTYL)OXY]PHENYL PHENYL KETONE", "inchikey": "DRGCHZYNFDICTL-UHFFFAOYSA-N", "inchi": "InChI=1/C21H26O3/c1-3-4-8-16(2)13-14-24-18-11-12-19(20(22)15-18)21(23)17-9-6-5-7-10-17/h5-7,9-12,15-16,22H,3-4,8,13-14H2,1-2H3", "smiles": "O=C(C=1C=CC=CC1)C2=CC=C(OCCC(C)CCCC)C=C2O"}, {"compound_id": 3207738, "pref_name": "C9 ALCOHOL, PREDOMINATELY LINEAR, 14 EO", "inchikey": "AAHHKDFYIUCDRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H76O15/c1-2-3-4-5-6-7-8-10-39-12-14-41-16-18-43-20-22-45-24-26-47-28-30-49-32-34-51-36-37-52-35-33-50-31-29-48-27-25-46-23-21-44-19-17-42-15-13-40-11-9-38/h38H,2-37H2,1H3", "smiles": "CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3448057, "pref_name": "8ALPHA-ACETOXYACHILLIN", "inchikey": "QONYNSMAVSRIRD-NOGGTJNGSA-N", "inchi": "InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12+,14+,15+,16-/m1/s1", "smiles": "C[C@@H]1[C@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)OC(=O)C"}, {"compound_id": 2322147, "pref_name": "REPROXALAP", "inchikey": "GUHFUVLKYSQIOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN2O/c1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h3-6,16H,14H2,1-2H3", "smiles": "CC(C)(O)c1nc2ccc(Cl)cc2cc1N"}, {"compound_id": 3450479, "pref_name": "2,8-DIBROMO-4,10-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "KRBVJORCGUWLSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Br2N2/c1-10-3-14(18)5-12-7-21-9-20(16(10)12)8-13-6-15(19)4-11(2)17(13)21/h3-6H,7-9H2,1-2H3", "smiles": "Cc1cc(Br)cc2CN3CN(Cc4cc(Br)cc(C)c34)c12"}, {"compound_id": 3446100, "pref_name": "3,6-DIMETHYL-9-(2-FLUORO-5-TRIFLUOROMETHYLPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "SLQOHSWHPUANJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F4NO2/c1-10-5-15-20(17(28)7-10)19(21-16(27-15)6-11(2)8-18(21)29)13-9-12(22(24,25)26)3-4-14(13)23/h3-4,9-11,19,27H,5-8H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4cc(ccc4F)C(F)(F)F)C(=O)CC(C)C3"}, {"compound_id": 3432093, "pref_name": "SID4258693 ", "inchikey": "PYZKQECDRSESIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3O2/c19-15(20)13-10-18(12-6-2-1-3-7-12)17-14(13)11-5-4-8-16-9-11/h1-10H,(H,19,20)", "smiles": "OC(=O)c1cn(nc1c2cccnc2)c3ccccc3"}, {"compound_id": 3210546, "pref_name": "4-ETHYNYL-2-FLUOROBIPHENYL", "inchikey": "YETULFFXNIHQLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9F/c1-2-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15/h1,3-10H", "smiles": "Fc1ccccc1c2ccc(cc2)C#C"}, {"compound_id": 3205334, "pref_name": "ESTRA-1,3,5(10)-TRIENE-3,17\u00df-DIOL 17-CYCLOHEXANECARBOXYLATE", "inchikey": "IVRCALGRJCHPRV-BZDYCCQFSA-N", "inchi": "InChI=1/C25H34O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h8,10,15-16,20-23,26H,2-7,9,11-14H2,1H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C)C5CCCCC5"}, {"compound_id": 3457003, "pref_name": "DIMETHYL ACETYLPHOSPHONATE", "inchikey": "RJTQMWKXFLVXPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9O4P/c1-4(5)9(6,7-2)8-3/h1-3H3", "smiles": "COP(=O)(OC)C(=O)C"}, {"compound_id": 3230415, "pref_name": "TRISODIUM 4-AMINO-3-[[4'-[(2,4-DIAMINOPHENYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-5-HYDROXY-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "CGYNYPLWYJDIFI-UHFFFAOYSA-K", "inchi": "InChI=1/C36H31N9O10S3.3Na/c1-18-13-20(3-10-27(18)41-43-29-12-5-23(37)17-26(29)38)21-4-11-28(19(2)14-21)42-44-34-30(57(50,51)52)15-22-16-31(58(53,54)55)35(36(46)32(22)33(34)39)45-40-24-6-8-25(9-7-24)56(47,48)49;;;/h3-17,46H,37-39H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(C=C4C)C=5C=CC(N=NC6=CC=C(N)C=C6N)=C(C5)C)C3N)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3240770, "pref_name": "N,N-DIMETHYL-N'-(2,4,6-TRIMETHYL-3-PYRIDYL)FORMAMIDINE", "inchikey": "BQHMTYOLQNZWLS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17N3/c1-8-6-9(2)13-10(3)11(8)12-7-14(4)5/h6-7H,1-5H3", "smiles": "N(=CN(C)C)C=1C(=NC(=CC1C)C)C"}, {"compound_id": 3235458, "pref_name": "PROPYL HYDROXYMETHYL-CARBAMATE", "inchikey": "WUGXIZBRANVOBT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11NO3/c1-3-4-9-5(7)6(2)8/h8H,3-4H2,1-2H3", "smiles": "O=C(OCCC)N(O)C"}, {"compound_id": 3228306, "pref_name": "2-ETHYL-2-METHYLBUTAN-1-OL", "inchikey": "KMWHQWJVSALJAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-4-7(3,5-2)6-8/h8H,4-6H2,1-3H3", "smiles": "CCC(C)(CC)CO"}, {"compound_id": 3216828, "pref_name": "3-METHYLBUTYL 2,3-DIHYDRO-8-[2-HYDROXY-3-[4-(3',4',5'-TRIMETHOXYCINNAMOYL)-1-PIPERAZINYL]PROPOXY]-1,4-BENZODIOXIN-5-CARBOXYLATE", "inchikey": "BYACLYDBJDQHHY-RMKNXTFCSA-N", "inchi": "InChI=1S/C33H44N2O10/c1-22(2)10-15-44-33(38)25-7-8-26(32-30(25)42-16-17-43-32)45-21-24(36)20-34-11-13-35(14-12-34)29(37)9-6-23-18-27(39-3)31(41-5)28(19-23)40-4/h6-9,18-19,22,24,36H,10-17,20-21H2,1-5H3/b9-6+", "smiles": "COc1cc(/C=C/C(=O)N2CCN(CC2)CC(O)COc3ccc(C(=O)OCCC(C)C)c4OCCOc34)cc(OC)c1OC"}, {"compound_id": 3196557, "pref_name": "4-METHYL-2-NITROPHENOL", "inchikey": "SYDNSSSQVSOXTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3", "smiles": "Cc1cc(c(cc1)O)[N+](=O)[O-]"}, {"compound_id": 3235772, "pref_name": "(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)DIMETHOXYHYDROXYSILANE", "inchikey": "QRZPHFPMBXIPOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11F13O3Si/c1-25-27(24,26-2)4-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h24H,3-4H2,1-2H3", "smiles": "FC(CC[Si](O)(OC)OC)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3261345, "pref_name": "BENZOPHENONE, 3-AMINO-", "inchikey": "FUADXEJBHCKVBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H,14H2", "smiles": "Nc1cc(ccc1)C(=O)c1ccccc1"}, {"compound_id": 3248096, "pref_name": "PHENOL, 2,4,6-TRIS(1-METHYLPROPYL)-", "inchikey": "LAVMWOGIDKQCDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O/c1-7-12(4)15-10-16(13(5)8-2)18(19)17(11-15)14(6)9-3/h10-14,19H,7-9H2,1-6H3", "smiles": "CCC(C)c1cc(C(C)CC)c(O)c(c1)C(C)CC"}, {"compound_id": 3439313, "pref_name": "1-(2-(3-CHLOROPHENYL)-7-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-N,N-DIMETHYLMETHANAMINE", "inchikey": "YROKRLKCKGRBIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClN3/c1-12-7-8-21-15(11-20(2)3)17(19-16(21)9-12)13-5-4-6-14(18)10-13/h4-10H,11H2,1-3H3", "smiles": "CN(C)Cc1c(nc2cc(C)ccn12)c3cccc(Cl)c3"}, {"compound_id": 3429968, "pref_name": "ETHYL 5-AMINO-4-(4-FLUOROPHENYL)-2-METHYL-7,8,9,10-TETRAHYDRO-6H-CYCLOHEPTA[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "FAGLJGFRSMDZBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24FN3O2/c1-3-29-23(28)18-13(2)26-22-20(19(18)14-9-11-15(24)12-10-14)21(25)16-7-5-4-6-8-17(16)27-22/h9-12H,3-8H2,1-2H3,(H2,25,26,27)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCCc3c(N)c2c1c4ccc(F)cc4"}, {"compound_id": 3226577, "pref_name": "4,4'-[ETHYLENEBIS[IMINOSULPHONYL(6-METHOXY-3,1-PHENYLENE)AZO]]BIS[N-(4-ETHOXYPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE]", "inchikey": "DDDSUFDAAPUMSW-UHFFFAOYSA-N", "inchi": "InChI=1/C54H50N8O12S2/c1-5-73-37-19-15-35(16-20-37)57-53(65)43-29-33-11-7-9-13-41(33)49(51(43)63)61-59-45-31-39(23-25-47(45)71-3)75(67,68)55-27-28-56-76(69,70)40-24-26-48(72-4)46(32-40)60-62-50-42-14-10-8-12-34(42)30-44(52(50)64)54(66)58-36-17-21-38(22-18-36)74-6-2/h7-26,29-32,55-56,63-64H,5-6,27-28H2,1-4H3,(H,57,65)(H,58,66)", "smiles": "O=C(NC1=CC=C(OCC)C=C1)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4OC)S(=O)(=O)NCCNS(=O)(=O)C5=CC=C(OC)C(N=NC6=C(O)C(=CC=7C=CC=CC76)C(=O)NC8=CC=C(OCC)C=C8)=C5)=C2O"}, {"compound_id": 3432386, "pref_name": "1-(2-CHLOROBENZYL)-1H-BENZO[D]IMIDAZOL-2-AMINE ", "inchikey": "PZLAZHLMSZCPEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3/c15-11-6-2-1-5-10(11)9-18-13-8-4-3-7-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)", "smiles": "Nc1nc2ccccc2n1Cc3ccccc3Cl"}, {"compound_id": 3432344, "pref_name": "1-ACETYL-5-(3,4-DIMETHOXYPHENYL)-3-(3-NITROPHENYL)-4,5-DIHYDRO(1H)-PYRAZOLE ", "inchikey": "UJVLQQWWNYLJBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O5/c1-12(23)21-17(14-7-8-18(26-2)19(10-14)27-3)11-16(20-21)13-5-4-6-15(9-13)22(24)25/h4-10,17H,11H2,1-3H3", "smiles": "COc1ccc(cc1OC)C2CC(=NN2C(=O)C)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3450105, "pref_name": "PROPAN-2-ONE O-3-(4-(2-ETHYLBUTYL)PHENOXY)PROPYL OXIME", "inchikey": "MYBHZQUYPMFZBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO2/c1-5-16(6-2)14-17-8-10-18(11-9-17)20-12-7-13-21-19-15(3)4/h8-11,16H,5-7,12-14H2,1-4H3", "smiles": "CCC(CC)Cc1ccc(OCCCON=C(C)C)cc1"}, {"compound_id": 2124053, "pref_name": "FOSAMPRENAVIR CALCIUM", "inchikey": "PMDQGYMGQKTCSX-HQROKSDRSA-L", "inchi": "InChI=1S/C25H36N3O9PS.Ca/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21;/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32);/q;+2/p-2/t21-,23-,24+;/m0./s1", "smiles": "CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.[Ca+2]"}, {"compound_id": 3459587, "pref_name": "3-(2,6-DICHLOROBENZYLIDENE)-1-(2,6-DICHLOROPHENYL)INDOLIN-2-ONE", "inchikey": "UXBLLQOGCLYYKE-QBFSEMIESA-N", "inchi": "InChI=1S/C21H11Cl4NO/c22-15-6-3-7-16(23)14(15)11-13-12-5-1-2-10-19(12)26(21(13)27)20-17(24)8-4-9-18(20)25/h1-11H/b13-11-", "smiles": "Clc1cccc(Cl)c1\\C=C\\2/C(=O)N(c3ccccc23)c4c(Cl)cccc4Cl"}, {"compound_id": 3261132, "pref_name": "3-BENZYL-3-AZASPIRO[5.5]UNDECANE HYDROCHLORIDE", "inchikey": "CJZHVBQUTWNTNC-UHFFFAOYSA-N", "inchi": "InChI=1/C17H25N.ClH/c1-3-7-16(8-4-1)15-18-13-11-17(12-14-18)9-5-2-6-10-17;/h1,3-4,7-8H,2,5-6,9-15H2;1H", "smiles": "Cl.C=1C=CC(=CC1)CN2CCC3(CC2)CCCCC3"}, {"compound_id": 3242776, "pref_name": "BIS(2-METHYLPROPYL) MERCAPTOSUCCINATE", "inchikey": "UEOGGTWLWHHFID-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O4S/c1-8(2)6-15-11(13)5-10(17)12(14)16-7-9(3)4/h8-10,17H,5-7H2,1-4H3", "smiles": "O=C(OCC(C)C)CC(S)C(=O)OCC(C)C"}, {"compound_id": 3442089, "pref_name": "DI-ISOPROPYL ISONICOTINAMIDE", "inchikey": "HLRSGDOBQLTYNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O/c1-9(2)14(10(3)4)12(15)11-5-7-13-8-6-11/h5-10H,1-4H3", "smiles": "CC(C)N(C(C)C)C(=O)c1ccncc1"}, {"compound_id": 3211280, "pref_name": "2-ANTHRACENESULFONIC ACID, 4-[[4-(ACETYLAMINO)PHENYL]AMINO]-1-AMINO-9,10-DIHYDRO-9,10-DIOXO-", "inchikey": "CKDSSRXGNPFPPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N3O6S/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)", "smiles": "CC(=O)Nc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(N)c(c2)S(=O)(=O)O)cc1"}, {"compound_id": 3440077, "pref_name": "5-BENZOYL-4-(3-HYDROXYPHENYL)-6-METHYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "LVLNUILSNGBIMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3/c1-11-15(17(22)12-6-3-2-4-7-12)16(20-18(23)19-11)13-8-5-9-14(21)10-13/h2-10,16,21H,1H3,(H2,19,20,23)", "smiles": "CC1=C(C(NC(=O)N1)c2cccc(O)c2)C(=O)c3ccccc3"}, {"compound_id": 2127962, "pref_name": "PYROXAMIDE", "inchikey": "PTJGLFIIZFVFJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)", "smiles": "O=C(CCCCCCC(=O)Nc1cccnc1)NO"}, {"compound_id": 3240965, "pref_name": "ARBORININE", "inchikey": "ATBZZQPALSPNMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3", "smiles": "COC1=C(OC)C(O)=C2C(=O)C3=CC=CC=C3N(C)C2=C1"}, {"compound_id": 3440929, "pref_name": "2-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(3,4-DICHLOROPHENYL)-3-(TRIMETHYLSILYL)PROPANENITRILE", "inchikey": "PZSMANMVWIOPCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Cl2N4Si/c1-22(2,3)9-15(7-18,8-21-11-19-10-20-21)12-4-5-13(16)14(17)6-12/h4-6,10-11H,8-9H2,1-3H3", "smiles": "C[Si](C)(C)CC(Cn1cncn1)(C#N)c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3435721, "pref_name": "4-(4-BROMOPHENYL)-1-[1-(2-HYDROXYPHENYL)-3-PHENYLALLYLIDENE]SEMICARBAZIDE", "inchikey": "SHANMCJBGZHLQR-BJTNWVBWSA-N", "inchi": "InChI=1S/C22H18BrN3O2/c23-17-11-13-18(14-12-17)24-22(28)26-25-20(19-8-4-5-9-21(19)27)15-10-16-6-2-1-3-7-16/h1-15,27H,(H2,24,26,28)/b15-10+,25-20+", "smiles": "Oc1ccccc1\\C(=N\\NC(=O)Nc2ccc(Br)cc2)\\C=C\\c3ccccc3"}, {"compound_id": 3260235, "pref_name": "C13-DATS", "inchikey": "DVDPDFIXIQGHCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O3S/c1-3-4-5-6-7-8-9-16-11-10-15(2)19-14-17(23(20,21)22)12-13-18(16)19/h12-16H,3-11H2,1-2H3,(H,20,21,22)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCCC)C"}, {"compound_id": 3193523, "pref_name": "[3R-(3A,3A\u00df,7\u00df,8AA)]-OCTAHYDRO-3,8,8-TRIMETHYL-6-METHYLENE-1H-3A,7-METHANOAZULENE", "inchikey": "DYLPEFGBWGEFBB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3", "smiles": "C=C1CCC23CC1C(C)(C)C3CCC2C"}, {"compound_id": 3460487, "pref_name": "2-(4-(AZOCAN-1-YL)BUT-2-YNYL)-1H-INDENE-1,3(2H)-DIONE", "inchikey": "TZILWBYENAIVIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO2/c22-19-16-10-4-5-11-17(16)20(23)18(19)12-6-9-15-21-13-7-2-1-3-8-14-21/h4-5,10-11,18H,1-3,7-8,12-15H2", "smiles": "O=C1C(CC#CCN2CCCCCCC2)C(=O)c3ccccc13"}, {"compound_id": 3445620, "pref_name": "5-HYDROXY-2-PHENYL-7-(2-(4-PHENYLPIPERAZIN-1-YL)ETHOXY)-4H-CHROMEN-4-ONE", "inchikey": "GJQWVTZFMIFTQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N2O4/c30-23-17-22(18-26-27(23)24(31)19-25(33-26)20-7-3-1-4-8-20)32-16-15-28-11-13-29(14-12-28)21-9-5-2-6-10-21/h1-10,17-19,30H,11-16H2", "smiles": "Oc1cc(OCCN2CCN(CC2)c3ccccc3)cc4OC(=CC(=O)c14)c5ccccc5"}, {"compound_id": 3231255, "pref_name": "BENZENESULFONYL CHLORIDE, 3-NITRO-", "inchikey": "MWWNNNAOGWPTQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H", "smiles": "[O-][N+](=O)c1cccc(c1)S(=O)(=O)Cl"}, {"compound_id": 3252375, "pref_name": "10-HYDROXYOCTADECAN-9-ONE", "inchikey": "YWROTYFPHVSHRS-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h17,19H,3-16H2,1-2H3", "smiles": "O=C(CCCCCCCC)C(O)CCCCCCCC"}, {"compound_id": 3193140, "pref_name": "ETHYL 3,3-DIETHOXYACRYLATE", "inchikey": "POJGRKZMYVJCST-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O4/c1-4-11-8(10)7-9(12-5-2)13-6-3/h7H,4-6H2,1-3H3", "smiles": "O=C(OCC)C=C(OCC)OCC"}, {"compound_id": 3242643, "pref_name": "6-TERT-BUTYL-2,3-XYLENOL", "inchikey": "SIINAHBZNVOMMM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-8-6-7-10(12(3,4)5)11(13)9(8)2/h6-7,13H,1-5H3", "smiles": "OC=1C(=CC=C(C1C)C)C(C)(C)C"}, {"compound_id": 3232405, "pref_name": "OXIPURINOL RIBONUCLEOSIDE", "inchikey": "VJJNAURIANMTIG-REWJHTLYSA-N", "inchi": "InChI=1S/C14H20N4O6/c1-11(6-19)12(2,22)13(3,23)14(4,24-11)18-8-7(5-15-18)9(20)17-10(21)16-8/h5,19,22-23H,6H2,1-4H3,(H2,16,17,20,21)/t11-,12+,13+,14+/m0/s1", "smiles": "C[C@@]1(CO)O[C@@](C)(n2ncc3c(O)nc(O)nc23)[C@](C)(O)[C@]1(C)O"}, {"compound_id": 3435429, "pref_name": "N-(4-CHLORO-2-(2-(2-CHLOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "AMTNSVRIFSSPTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25Cl2N3O2/c1-13-9-15(22)10-16(19(13)25-18(27)11-21(2,3)4)20(28)26-24-12-14-7-5-6-8-17(14)23/h5-10,24H,11-12H2,1-4H3,(H,25,27)(H,26,28)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccccc2Cl)c1NC(=O)CC(C)(C)C"}, {"compound_id": 3239108, "pref_name": "1,2,4-BENZENETRICARBOXYLIC ACID, 2-ETHYLHEXYL ESTER", "inchikey": "BPAVWKYYIPGEQX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H22O6/c1-3-5-6-11(4-2)10-23-17(22)13-8-7-12(15(18)19)9-14(13)16(20)21/h7-9,11H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)", "smiles": "O=C(O)C1=CC=C(C(=O)OCC(CC)CCCC)C(=C1)C(=O)O"}, {"compound_id": 3254608, "pref_name": "HEXANEDIOIC ACID, DIANHYDRIDE WITH ACETIC ACID", "inchikey": "RFANYEWAHJJLAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O6/c1-7(11)15-9(13)5-3-4-6-10(14)16-8(2)12/h3-6H2,1-2H3", "smiles": "CC(=O)OC(=O)CCCCC(=O)OC(=O)C"}, {"compound_id": 3257070, "pref_name": "2-EEEBC", "inchikey": "DNBMPXLFKQCOBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O4/c1-2-19-7-8-20-9-10-21-14(18)17-13-15-11-5-3-4-6-12(11)16-13/h3-6H,2,7-10H2,1H3,(H2,15,16,17,18)", "smiles": "CCOCCOCCOC(=O)Nc1[nH]c2ccccc2n1;CCOCCOCCOC(=O)NC1=NC2=CC=CC=C2N1"}, {"compound_id": 3432601, "pref_name": "SID46501345 ", "inchikey": "CPTPBLJBSWIHSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O5S/c1-24-9-7-19-16(22)14-12(11-27-13-5-3-4-6-18-13)21-26-15(14)17(23)20-8-10-25-2/h3-6H,7-11H2,1-2H3,(H,19,22)(H,20,23)", "smiles": "COCCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCCOC"}, {"compound_id": 3229176, "pref_name": "PROCYANIDIN C2", "inchikey": "MOJZMWJRUKIQGL-WNCKYJNFSA-N", "inchi": "InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41+,42+,43+/m0/s1", "smiles": "C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@H]5[C@@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O"}, {"compound_id": 3262151, "pref_name": "1-(2-CHLOROETHYL)PIPERIDINIUM CHLORIDE", "inchikey": "VFLQQZCRHPIGJU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14ClN.ClH/c8-4-7-9-5-2-1-3-6-9;/h1-7H2;1H", "smiles": "[Cl-].ClCC[NH+]1CCCCC1"}, {"compound_id": 3432011, "pref_name": "PHTHALIC ANHYDRIDE", "inchikey": "LGRFSURHDFAFJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H", "smiles": "O=C1OC(=O)c2ccccc12"}, {"compound_id": 3206080, "pref_name": "BROMOTRIFLUOROETHYLENE", "inchikey": "AYCANDRGVPTASA-UHFFFAOYSA-N", "inchi": "InChI=1/C2BrF3/c3-1(4)2(5)6", "smiles": "FC(F)=C(F)Br"}, {"compound_id": 3438004, "pref_name": "2-(3,5-DIMETHOXYBENZYLTHIO)-6-OXO-4-M-TOLYL-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "NBMIRQILVSRCQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O3S/c1-13-5-4-6-15(7-13)19-18(11-22)20(25)24-21(23-19)28-12-14-8-16(26-2)10-17(9-14)27-3/h4-10H,12H2,1-3H3,(H,23,24,25)", "smiles": "COc1cc(CSC2=NC(=C(C#N)C(=O)N2)c3cccc(C)c3)cc(OC)c1"}, {"compound_id": 3196607, "pref_name": "1-ALLYL-2,4,6-TRIMETHYLCYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "FFDWBRRFSSVESS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-5-6-13(9-14)11(3)7-10(2)8-12(13)4/h5,7,9,11-12H,1,6,8H2,2-4H3", "smiles": "O=CC1(CC=C)C(C=C(C)CC1C)C"}, {"compound_id": 3233926, "pref_name": "3-(2-HYDROXYETHOXY)PROPIONONITRILE", "inchikey": "QNCFKOUSIIQMMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO2/c6-2-1-4-8-5-3-7/h7H,1,3-5H2", "smiles": "OCCOCCC#N"}, {"compound_id": 3438968, "pref_name": "6-(2-CHLOROPYRIDIN-3-YLAMINO)PYRIDAZIN-3(2H)-ONE", "inchikey": "VIJKMURQKPRYDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClN4O/c10-9-6(2-1-5-11-9)12-7-3-4-8(15)14-13-7/h1-5H,(H,12,13)(H,14,15)", "smiles": "Clc1ncccc1NC2=NNC(=O)C=C2"}, {"compound_id": 3448976, "pref_name": "3-(4-HYDROXYPHENYL)-1,1-DIMETHYLUREA", "inchikey": "FYUNLALTDJKUHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c1-11(2)9(13)10-7-3-5-8(12)6-4-7/h3-6,12H,1-2H3,(H,10,13)", "smiles": "CN(C)C(=O)Nc1ccc(O)cc1"}, {"compound_id": 3229144, "pref_name": "2-METHYLNONYL METHACRYLATE", "inchikey": "HVRYPBMZOOJQMD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-5-6-7-8-9-10-13(4)11-16-14(15)12(2)3/h13H,2,5-11H2,1,3-4H3", "smiles": "O=C(OCC(C)CCCCCCC)C(=C)C"}, {"compound_id": 3231541, "pref_name": "2,3,3-TRIFLUORO-N,N-DIMETHYLACRYLAMIDE", "inchikey": "GPIMQYBOJVUWSK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6F3NO/c1-9(2)5(10)3(6)4(7)8/h1-2H3", "smiles": "O=C(C(F)=C(F)F)N(C)C"}, {"compound_id": 3214003, "pref_name": "BIS(2-CHLOROETHYL) PHOSPHATE", "inchikey": "PMGHIGLOERPWGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9Cl2O4P/c5-1-3-9-11(7,8)10-4-2-6/h1-4H2,(H,7,8)", "smiles": "OP(=O)(OCCCl)OCCCl"}, {"compound_id": 3246000, "pref_name": "HYDROXYBUTYL ACRYLATE", "inchikey": "WAGRIKSHWXFXHV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O3/c1-3-5-7(9)10-6(8)4-2/h4,7,9H,2-3,5H2,1H3", "smiles": "O=C(OC(O)CCC)C=C"}, {"compound_id": 3211412, "pref_name": "ACRYLIC ACID, 2-HYDROXYETHYL ESTER, POLYMER WITHN,N,N',N',N'',N''-HEXAKIS(METHOXYMETHYL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "HWFXLHWOVUSTRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30N6O6.C5H8O3/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6;1-2-5(7)8-4-3-6/h7-12H2,1-6H3;2,6H,1,3-4H2", "smiles": "OCCOC(=O)C=C.COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC"}, {"compound_id": 3204443, "pref_name": "GLYCINE ETHYL ESTER", "inchikey": "NTNZTEQNFHNYBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3", "smiles": "CCOC(=O)CN"}, {"compound_id": 3203447, "pref_name": "ETHYL 1-(4-METHOXYPHENYL)-6-(4-NITROPHENYL)-7-OXO-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXYLATE", "inchikey": "RQNAOIQEGPVYTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O6/c1-3-32-22(28)19-18-12-13-24(14-4-6-16(7-5-14)26(29)30)21(27)20(18)25(23-19)15-8-10-17(31-2)11-9-15/h4-11H,3,12-13H2,1-2H3", "smiles": "CCOC(=O)c1nn(c2c1CCN(C2=O)c1ccc(cc1)[N+]([O-])=O)-c1ccc(OC)cc1"}, {"compound_id": 3212651, "pref_name": "METHYL 3-HYDROXYBENZO[B]THIOPHENE-2-CARBOXYLATE 1,1-DIOXIDE", "inchikey": "HJCMWOVPTCMTMC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8O5S/c1-15-10(12)9-8(11)6-4-2-3-5-7(6)16(9,13)14/h2-5,11H,1H3", "smiles": "O=C(OC)C1=C(O)C=2C=CC=CC2S1(=O)=O"}, {"compound_id": 3196069, "pref_name": "METHYL 7-(DIETHYLAMINO)-2'-METHYLSPIRO[2H-1-BENZOPYRAN-2,3'-[3H]NAPHTHO[2,1-B]PYRAN]-5'-CARBOXYLATE", "inchikey": "ISTVAESNCSYQNV-UHFFFAOYSA-N", "inchi": "InChI=1/C28H27NO4/c1-5-29(6-2)21-12-11-19-13-14-28(32-25(19)17-21)18(3)15-23-22-10-8-7-9-20(22)16-24(26(23)33-28)27(30)31-4/h7-17H,5-6H2,1-4H3", "smiles": "O=C(OC)C=1C=C2C=CC=CC2=C3C=C(C)C4(OC=5C=C(C=CC5C=C4)N(CC)CC)OC13"}, {"compound_id": 3197850, "pref_name": "2(3H)-FURANONE, 5,5-DIBUTYLDIHYDRO-", "inchikey": "KZEKELDMLDBVFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-3-5-8-12(9-6-4-2)10-7-11(13)14-12/h3-10H2,1-2H3", "smiles": "CCCCC1(CCCC)CCC(=O)O1"}, {"compound_id": 3430985, "pref_name": "COMMUNESIN D", "inchikey": "BKJFWWFPUSKVTE-NSUYYRTMSA-N", "inchi": "InChI=1S/C32H34N4O3/c1-4-5-6-14-24(38)34-17-15-31-21-11-7-8-12-22(21)33-28-32(31)16-18-35(29(31)34)26(27-30(2,3)39-27)20-10-9-13-23(25(20)32)36(28)19-37/h4-14,19,26-29,33H,15-18H2,1-3H3/b5-4+,14-6+/t26-,27+,28+,29+,31-,32-/m0/s1", "smiles": "C\\C=C\\C=C\\C(=O)N1CC[C@]23[C@H]1N4CC[C@]25[C@H](Nc6ccccc36)N(C=O)c7cccc([C@H]4[C@H]8OC8(C)C)c57"}, {"compound_id": 2318669, "pref_name": "DECOGLURANT", "inchikey": "DMJHZVARRXJSEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)", "smiles": "Nc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1"}, {"compound_id": 3459868, "pref_name": "2-(2-CHLOROBENZYLIDENE)-7-METHYL-5-(2-NITROPHENYL)-3-OXO-2,3-DIHYDRO-5HTHIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLIC ACID(4-FLUOROPHENYL)AMIDE", "inchikey": "IXJLONHJTYRZEZ-HYARGMPZSA-N", "inchi": "InChI=1S/C27H18ClFN4O4S/c1-15-23(25(34)31-18-12-10-17(29)11-13-18)24(19-7-3-5-9-21(19)33(36)37)32-26(35)22(38-27(32)30-15)14-16-6-2-4-8-20(16)28/h2-14,24H,1H3,(H,31,34)/b22-14+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccccc3Cl)\\C2=O)c4ccccc4[N+](=O)[O-])C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3238134, "pref_name": "9-FLUORO-11\u00df,21-DIHYDROXY-16A,17-(ISOPROPYLIDENEDIOXY)PREGNA-1,4-DIENE-3,20-DIONE 21-VALERATE", "inchikey": "JFOVIARCZOJXST-UHFFFAOYSA-N", "inchi": "InChI=1/C29H39FO7/c1-6-7-8-24(34)35-16-22(33)29-23(36-25(2,3)37-29)14-20-19-10-9-17-13-18(31)11-12-26(17,4)28(19,30)21(32)15-27(20,29)5/h11-13,19-21,23,32H,6-10,14-16H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC5OC(OC5(C(=O)COC(=O)CCCC)C4(C)CC(O)C32F)(C)C)C"}, {"compound_id": 3198993, "pref_name": "PICARTAMIDE", "inchikey": "ITNLONMDUMHEOK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14N2S2/c1-12-10(14)11(6-4-8-15-11)9-5-2-3-7-13-9/h2-3,5,7H,4,6,8H2,1H3,(H,12,14)", "smiles": "S=C(NC)C1(SCCC1)C2=NC=CC=C2"}, {"compound_id": 3250147, "pref_name": "BENZENESULFONAMIDE, 2-CHLORO-N-(2,4-DIMETHYLPHENYL)-5-NITRO-", "inchikey": "ZIHWGAIUGNNWJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O4S/c1-9-3-6-13(10(2)7-9)16-22(20,21)14-8-11(17(18)19)4-5-12(14)15/h3-8,16H,1-2H3", "smiles": "Cc1cc(C)c(NS(=O)(=O)c2c(Cl)ccc(c2)[N+](=O)[O-])cc1"}, {"compound_id": 3450504, "pref_name": "METHYL-6,7-DI-EPI-CUCURBATE", "inchikey": "OOYCGMQJIWHWHA-QKPYMPQASA-N", "inchi": "InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-12,14H,3,6-9H2,1-2H3/b5-4-/t10-,11-,12-/m1/s1", "smiles": "CC\\C=C/C[C@H]1[C@H](O)CC[C@@H]1CC(=O)OC"}, {"compound_id": 3230632, "pref_name": "TP_3668", "inchikey": "UYOSWZUOIYCNSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O2/c1-14-8-3-5-10-16(14)20(17-11-6-4-9-15(17)2)18-12-7-13-19(22)21(18)23/h3-13,20,22-23H,1-2H3", "smiles": "Cc1ccccc1C(c1ccccc1C)c1cccc(O)c1O"}, {"compound_id": 3249436, "pref_name": "2-HEXYLFURAN", "inchikey": "XBLCAKKYMZVLPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3", "smiles": "CCCCCCc1ccco1"}, {"compound_id": 3197531, "pref_name": "N,N'-BIS(2,4,6-TRIBROMOPHENYL)ADIPAMIDE", "inchikey": "LOONXPZWUBCFHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Br6N2O2/c19-9-5-11(21)17(12(22)6-9)25-15(27)3-1-2-4-16(28)26-18-13(23)7-10(20)8-14(18)24/h5-8H,1-4H2,(H,25,27)(H,26,28)", "smiles": "Brc1cc(Br)c(NC(=O)CCCCC(=O)Nc2c(Br)cc(Br)cc2Br)c(Br)c1"}, {"compound_id": 3441485, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(2,4-DICHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "QSSKKDNGXGBIGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl3N4O3/c1-17(2,3)24-16(25)14(20)12(7-21-24)26-8-13-22-23-15(27-13)10-5-4-9(18)6-11(10)19/h4-7H,8H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccc(Cl)cc3Cl"}, {"compound_id": 3205875, "pref_name": "A-CHLORO-2-FLUOROTOLUENE", "inchikey": "MOBRMRJUKNQBMY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6ClF/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2", "smiles": "FC=1C=CC=CC1CCl"}, {"compound_id": 3196484, "pref_name": ".BETA.-ALANINE, N-(2-CARBOXYETHYL)-N-NITRO-", "inchikey": "MXPYFZODOSRODU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O6/c9-5(10)1-3-7(8(13)14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)", "smiles": "OC(=O)CCN(CCC(=O)O)[N+](=O)[O-]"}, {"compound_id": 3444983, "pref_name": "1-(5-METHYLFURAN-2-YL)-3-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "KHEXNGOALSVQCJ-VMPITWQZSA-N", "inchi": "InChI=1S/C14H11NO4/c1-10-2-9-14(19-10)13(16)8-5-11-3-6-12(7-4-11)15(17)18/h2-9H,1H3/b8-5+", "smiles": "Cc1oc(cc1)C(=O)\\C=C\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3212557, "pref_name": "CEPHAELINE HYDROCHLORIDE", "inchikey": "NWYUGUJIBCMDEB-QJAXAJGISA-N", "inchi": "InChI=1/C28H38N2O4.ClH/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23;/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3;1H", "smiles": "Cl.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45"}, {"compound_id": 3212547, "pref_name": "FLUMETHASONE", "inchikey": "WXURHACBFYSXBI-GQKYHHCASA-N", "inchi": "InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO"}, {"compound_id": 3442454, "pref_name": "ETHYL 7-METHYL-4-OXO-3-(4-(TRIFLUOROMETHYL)PHENYL)-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "IIXBCTRPDMVSJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F3N5O3/c1-3-26-13(24)11-8(2)20-23-12(11)19-21-22(14(23)25)10-6-4-9(5-7-10)15(16,17)18/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)nn2C(=O)N(N=Nc12)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3438726, "pref_name": "N-[(4-BROMOPHENYL)SULFONYL]-2-[(4-METHYL-2-OXO-2HCHROMEN-7-YL)OXY]ACETOHYDRAZIDE", "inchikey": "MDUXTNDTGOKHMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrN2O6S/c1-11-8-18(23)27-16-9-13(4-7-15(11)16)26-10-17(22)20-21-28(24,25)14-5-2-12(19)3-6-14/h2-9,21H,10H2,1H3,(H,20,22)", "smiles": "CC1=CC(=O)Oc2cc(OCC(=O)NNS(=O)(=O)c3ccc(Br)cc3)ccc12"}, {"compound_id": 3216172, "pref_name": "PERFLUORO-2-NONYLPENTAHYDROPYRAN", "inchikey": "RABDXRSZMMTNLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14F28O/c15-1(16,2(17,18)4(21,22)6(25,26)10(33,34)13(38,39)40)3(19,20)5(23,24)8(29,30)12(37)9(31,32)7(27,28)11(35,36)14(41,42)43-12", "smiles": "O1C(F)(F)C(F)(F)C(C(C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(F)F)(F)F"}, {"compound_id": 3257160, "pref_name": "9,10-ANTHRACENEDIONE, 1-[(7-OXO-7H-BENZ[DE]ANTHRACEN-3-YL)AMINO]-", "inchikey": "IYIHHRQMVJYLAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H17NO3/c33-29-19-8-2-1-7-17(19)18-15-16-25(22-11-5-12-23(29)27(18)22)32-26-14-6-13-24-28(26)31(35)21-10-4-3-9-20(21)30(24)34/h1-16,32H", "smiles": "O=C1c2ccccc2C(=O)c2c(Nc3c4cccc5C(=O)c6c(cccc6)c(cc3)c45)cccc12"}, {"compound_id": 3212762, "pref_name": "4-BENZYLPHENOL", "inchikey": "HJSPWKGEPDZNLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14H,10H2", "smiles": "Oc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3248584, "pref_name": "MOLFARNATE", "inchikey": "NNZPUHNTEVTLKH-VIXFLFLMSA-N", "inchi": "InChI=1S/C31H50O2/c1-25(2)13-9-15-27(5)17-11-19-29(7)21-22-31(32)33-24-23-30(8)20-12-18-28(6)16-10-14-26(3)4/h13-14,17-18,21,23H,9-12,15-16,19-20,22,24H2,1-8H3/b27-17+,28-18+,29-21+,30-23+", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)C/C=C(C)/CC/C=C(C)/CCC=C(C)C"}, {"compound_id": 3446063, "pref_name": "2-IODO-4-CHLOROFLUOROBENZENE", "inchikey": "CNJQPBYTHITJAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClFI/c7-4-1-2-5(8)6(9)3-4/h1-3H", "smiles": "Fc1ccc(Cl)cc1I"}, {"compound_id": 3202587, "pref_name": "4-BROMOISOPHTHALIC ACID", "inchikey": "MSQIEZXCNYUWHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)", "smiles": "OC(=O)c1cc(C(=O)O)c(Br)cc1"}, {"compound_id": 3210715, "pref_name": "ETHYL ISODEHYDRACETATE", "inchikey": "FBPWNVQUVXSXKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-4-13-10(12)9-6(2)5-8(11)14-7(9)3/h5H,4H2,1-3H3", "smiles": "CCOC(=O)c1c(C)oc(=O)cc1C"}, {"compound_id": 3444851, "pref_name": "4-(4-(HEXYLOXY)PHENYL)-3-(2-FLUOROPHENYL)-4H-1,2,4-TRIAZOLE", "inchikey": "MSEYFTFNQVXTJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22FN3O/c1-2-3-4-7-14-25-17-12-10-16(11-13-17)24-15-22-23-20(24)18-8-5-6-9-19(18)21/h5-6,8-13,15H,2-4,7,14H2,1H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2c3ccccc3F"}, {"compound_id": 3445197, "pref_name": "4-(1-ETHYL-1H-INDOL-3-YL)-2-HYDROXY-4-OXOBUT-2-ENOIC ACID", "inchikey": "NRKGUGJADCUVJX-QPEQYQDCSA-N", "inchi": "InChI=1S/C14H13NO4/c1-2-15-8-10(9-5-3-4-6-11(9)15)12(16)7-13(17)14(18)19/h3-8,17H,2H2,1H3,(H,18,19)/b13-7-", "smiles": "CCn1cc(C(=O)\\C=C(/O)\\C(=O)O)c2ccccc12"}, {"compound_id": 3204157, "pref_name": "(-)-ALPHA-(CHLOROFORMYL)BENZYLAMMONIUM CHLORIDE", "inchikey": "MEAZEHJUPLREOQ-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H8ClNO/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7H,10H2/t7-/m1/s1", "smiles": "[Cl-].N[C@@H](C(Cl)=O)c1ccccc1.[H+]"}, {"compound_id": 3447032, "pref_name": "S-ETHYL PROPYLCARBAMOTHIOATE", "inchikey": "SDRPQSMIRUZDGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NOS/c1-3-5-7-6(8)9-4-2/h3-5H2,1-2H3,(H,7,8)", "smiles": "CCCNC(=O)SCC"}, {"compound_id": 3256330, "pref_name": "PRONETHALOL", "inchikey": "HRSANNODOVBCST-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3", "smiles": "CC(C)NCC(O)C1=CC2=CC=CC=C2C=C1;CC(C)NCC(O)c1ccc2ccccc2c1"}, {"compound_id": 3218060, "pref_name": "METAM", "inchikey": "HYVVJDQGXFXBRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)", "smiles": "CNC(S)=S"}, {"compound_id": 3212741, "pref_name": "[8-[(4-AMINO-3-NITROPHENYL)AZO]-7-HYDROXY-2-NAPHTHYL]TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "CMPPYVDBIJWGCB-UHFFFAOYSA-N", "inchi": "InChI=1/C19H19N5O3.ClH/c1-24(2,3)14-7-4-12-5-9-18(25)19(15(12)11-14)22-21-13-6-8-16(20)17(10-13)23(26)27;/h4-11H,1-3H3,(H2-,20,21,22,25);1H", "smiles": "[Cl-].O=[N+]([O-])C1=CC(N=NC2=C(O)C=CC3=CC=C(C=C32)[N+](C)(C)C)=CC=C1N"}, {"compound_id": 3453067, "pref_name": "1-(4-ACETYLPHENYL)-4-(2-HYDROXYBENZYLIDENE)-2-METHYL-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "XIFVDQVGECAXCE-GZTJUZNOSA-N", "inchi": "InChI=1S/C19H16N2O3/c1-12(22)14-7-9-16(10-8-14)21-13(2)20-17(19(21)24)11-15-5-3-4-6-18(15)23/h3-11,23H,1-2H3/b17-11+", "smiles": "CC(=O)c1ccc(cc1)N2C(=N\\C(=C\\c3ccccc3O)\\C2=O)C"}, {"compound_id": 3441973, "pref_name": "BRUSSALEXIN A", "inchikey": "OBOJQFIBBALTIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2OS/c1-2-7-14-13(16)17-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8,15H,1,7,9H2,(H,14,16)", "smiles": "C=CCNC(=O)SCc1c[nH]c2ccccc12"}, {"compound_id": 3193956, "pref_name": "NAPTALAM", "inchikey": "JXTHEWSKYLZVJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)", "smiles": "O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23"}, {"compound_id": 3194725, "pref_name": "METHYL (Z)-TETRACOS-15-ENOATE", "inchikey": "AINIZSBLAFHZCP-KHPPLWFESA-N", "inchi": "InChI=1/C25H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h10-11H,3-9,12-24H2,1-2H3", "smiles": "O=C(OC)CCCCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3241011, "pref_name": "(2,3-DIPHENYLCYCLOPROPYL)METHYL PHENYL SULFOXIDE, TRANS-", "inchikey": "MVULGCSHGFLUBH-AJVCAZFQSA-N", "inchi": "InChI=1S/C22H20OS/c23-24(19-14-8-3-9-15-19)16-20-21(17-10-4-1-5-11-17)22(20)18-12-6-2-7-13-18/h1-15,20-22H,16H2", "smiles": "O=S(CC1[C@H](C2=CC=CC=C2)[C@H]1C3=CC=CC=C3)C4=CC=CC=C4"}, {"compound_id": 3460317, "pref_name": "1-(3-CHLORO-2-(3-FLUOROPHENYL)-4-OXOAZETIDIN-1-YL)-3-(2-OXO-2-(10H-PHENOTHIAZIN-10-YL)ETHYL)UREA", "inchikey": "JBZJYYAHDSYYCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18ClFN4O3S/c25-21-22(14-6-5-7-15(26)12-14)30(23(21)32)28-24(33)27-13-20(31)29-16-8-1-3-10-18(16)34-19-11-4-2-9-17(19)29/h1-12,21-22H,13H2,(H2,27,28,33)", "smiles": "Fc1cccc(c1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35"}, {"compound_id": 3235937, "pref_name": "ALLOSAMIDIN", "inchikey": "MDWNFWDBQGOKNZ-XYUDZHFQSA-N", "inchi": "InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1", "smiles": "CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)[C@@H]4OC(N(C)C)=N[C@@H]4[C@H]3O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O"}, {"compound_id": 3222020, "pref_name": "BENZENE, 1-(CHLOROMETHYL)-3,5-DINITRO-", "inchikey": "SMJODKZAFKWUJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2", "smiles": "[O-][N+](=O)c1cc(cc(CCl)c1)[N+](=O)[O-]"}, {"compound_id": 3213746, "pref_name": "(Z)-BETA-FARNESENE", "inchikey": "JSNRRGGBADWTMC-QINSGFPZSA-N", "inchi": "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12-", "smiles": "CC(C)=CCCC(C)=C/CCC(=C)C=C"}, {"compound_id": 3260739, "pref_name": "1-ISOBUTYL-2-METHYLIMIDAZOLE", "inchikey": "SVNWKKJQEFIURY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N2/c1-7(2)6-10-5-4-9-8(10)3/h4-5,7H,6H2,1-3H3", "smiles": "CC1=NC=CN1CC(C)C"}, {"compound_id": 3220035, "pref_name": "PYRIDINE, 2-CHLORO-3,5-DINITRO-", "inchikey": "QLHVJBXAQWPEDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2ClN3O4/c6-5-4(9(12)13)1-3(2-7-5)8(10)11/h1-2H", "smiles": "[O-][N+](=O)c1cnc(Cl)c(c1)[N+](=O)[O-]"}, {"compound_id": 3443511, "pref_name": "4-METHYL-2-O-TOLYL-1H-CYCLOPENTA[C]QUINOLINE-1,3(2H)-DIONE", "inchikey": "MUQAXMNQLCHOGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO2/c1-11-7-3-4-8-13(11)18-19(22)16-12(2)21-15-10-6-5-9-14(15)17(16)20(18)23/h3-10,18H,1-2H3", "smiles": "Cc1ccccc1C2C(=O)c3c(C)nc4ccccc4c3C2=O"}, {"compound_id": 3439415, "pref_name": "N-[2-(3-NITRO-PHENYL)-5-(4-CHLOROBENZYLIDENE)-4-OXOTHIAZOLIDIN-3-YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "USSRBDXCPGTNPH-ONUIUJJFSA-N", "inchi": "InChI=1S/C29H20ClN3O4S/c30-24-15-9-19(10-16-24)17-26-28(35)32(29(38-26)23-7-4-8-25(18-23)33(36)37)31-27(34)22-13-11-21(12-14-22)20-5-2-1-3-6-20/h1-18,29H,(H,31,34)/b26-17-", "smiles": "[O-][N+](=O)c1cccc(c1)C2S\\C(=C/c3ccc(Cl)cc3)\\C(=O)N2NC(=O)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3435348, "pref_name": "5-FLUORO-2-(7-FLUORO-3-OXO-4-(PROP-2-YNYL)-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "KOHVLABWTPHRFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H10F2N2O4/c1-2-5-22-15-8-14(13(21)7-16(15)27-9-17(22)24)23-18(25)11-4-3-10(20)6-12(11)19(23)26/h1,3-4,6-8H,5,9H2", "smiles": "Fc1ccc2C(=O)N(C(=O)c2c1)c3cc4N(CC#C)C(=O)COc4cc3F"}, {"compound_id": 3227496, "pref_name": "2-ACETOXYISOSUCCINODINITRILE", "inchikey": "OSNAAKXQIFQLNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2/c1-5(9)10-6(2,3-7)4-8/h1-2H3", "smiles": "CC(=O)OC(C)(C#N)C#N"}, {"compound_id": 3225106, "pref_name": "NITRACRIDINE", "inchikey": "CUFPWHJUFXFYBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N4O5/c1-5-25(6-2)13-15(27)12-23-22-16-8-7-14(26(28)29)9-18(16)24-19-11-21(31-4)20(30-3)10-17(19)22/h7-11,15,27H,5-6,12-13H2,1-4H3,(H,23,24)", "smiles": "CCN(CC)CC(CNc1c2ccc(cc2nc3c1cc(c(c3)OC)OC)[N+](=O)[O-])O"}, {"compound_id": 3207499, "pref_name": "ETHENE, 1,1,2,2-TETRABROMO-", "inchikey": "OVRRJBSHBOXFQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Br4/c3-1(4)2(5)6", "smiles": "BrC(=C(Br)Br)Br"}, {"compound_id": 3224117, "pref_name": "BUTANOIC ACID, 3-HYDROXY-, (R)-, HOMOPOLYMER", "inchikey": "QLACRIKFZRFWRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O6/c1-8(14)6-11(15)18-10(3)7-12(16)17-9(2)4-5-13/h5,8-10,14H,4,6-7H2,1-3H3", "smiles": "CC(O)CC(=O)OC(C)CC(=O)OC(C)CC=O"}, {"compound_id": 3256379, "pref_name": "1-PHENYLPROPAN-2-OL", "inchikey": "WYTRYIUQUDTGSX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3", "smiles": "OC(C)CC=1C=CC=CC1"}, {"compound_id": 3458024, "pref_name": "7-(6-NITRO-2H-BENZO[1,3]OXAZIN-3(4H)-YL)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "XESOGKIKRJVRBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16N2O5/c26-20-12-21(15-5-2-1-3-6-15)30-22-11-17(9-10-18(20)22)24-13-16-7-4-8-19(25(27)28)23(16)29-14-24/h1-12H,13-14H2", "smiles": "[O-][N+](=O)c1cccc2CN(COc12)c3ccc4C(=O)C=C(Oc4c3)c5ccccc5"}, {"compound_id": 3440037, "pref_name": "1-(4-(1-ACETYL-5-(4-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-4-AMINO-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "WXPKUZSFWOUYIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N6O3/c1-13-23-27(21(29)25(13)22)17-8-4-15(5-9-17)19-12-20(26(24-19)14(2)28)16-6-10-18(30-3)11-7-16/h4-11,20H,12,22H2,1-3H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)C)c3ccc(cc3)N4N=C(C)N(N)C4=O"}, {"compound_id": 3455559, "pref_name": "2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)-N-(2-(PENTYLOXY)ETHYL)ACETAMIDE", "inchikey": "DVXOGLSIIPGNRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClNO2/c1-4-5-9-13-23-14-12-21(18(22)15-20)19(16(2)3)17-10-7-6-8-11-17/h6-8,10-11H,4-5,9,12-15H2,1-3H3", "smiles": "CCCCCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3251171, "pref_name": "ALTERNARIOL", "inchikey": "CEBXXEKPIIDJHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3", "smiles": "CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)O)O"}, {"compound_id": 3446937, "pref_name": "N-(3-CHLOROPHENOXY)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "GTEMQEFSOCGDJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClF3N3O3/c1-26-10-16(17(27)25-29-15-7-3-6-14(20)9-15)18(24-26)28-11-12-4-2-5-13(8-12)19(21,22)23/h2-10H,11H2,1H3,(H,25,27)", "smiles": "Cn1cc(C(=O)NOc2cccc(Cl)c2)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3206250, "pref_name": "CLIMBAZOLE", "inchikey": "OWEGWHBOCFMBLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3", "smiles": "CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1"}, {"compound_id": 3214965, "pref_name": "2-NITRO-4-(PROPYLTHIO)ANILINE", "inchikey": "LFZBJSIIHWNZAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2S/c1-2-5-14-7-3-4-8(10)9(6-7)11(12)13/h3-4,6H,2,5,10H2,1H3", "smiles": "CCCSc1cc(c(N)cc1)[N+](=O)[O-]"}, {"compound_id": 3436199, "pref_name": "2-(4-AMINOPHENYL)-6-((DIMETHYLAMINO)METHYL)-4H-CHROMEN-4-ONE", "inchikey": "KLBKNAOVTRQPIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O4/c1-19(2)11-12-3-8-17-15(9-12)16(21)10-18(24-17)13-4-6-14(7-5-13)20(22)23/h3-10H,11H2,1-2H3", "smiles": "CN(C)Cc1ccc2OC(=CC(=O)c2c1)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 2125861, "pref_name": "ATACIGUAT", "inchikey": "PQHLRGARXNPFCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)", "smiles": "O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1"}, {"compound_id": 3222899, "pref_name": "PENFLURIDOL", "inchikey": "MDLAAYDRRZXJIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2", "smiles": "OC1(CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Cl)c(c1)C(F)(F)F"}, {"compound_id": 3253694, "pref_name": "CLOPIDOGREL CARBOXYLIC ACID", "inchikey": "DCASRSISIKYPDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)", "smiles": "C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O"}, {"compound_id": 3229982, "pref_name": "8-AZABICYCLO[3.2.1]OCTAN-3-YL 1H-INDOLE-3-CARBOXYLATE", "inchikey": "LCAGVMWMARLFPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O2/c19-16(14-9-17-15-4-2-1-3-13(14)15)20-12-7-10-5-6-11(8-12)18-10/h1-4,9-12,17-18H,5-8H2", "smiles": "c1ccc2c(c1)c(c[nH]2)C(=O)OC1CC2CCC(C1)N2"}, {"compound_id": 3222537, "pref_name": "PROTIZINIC ACID", "inchikey": "VSQMKHNDXWGCDB-UHFFFAOYSA-N", "inchi": "InChI=1/C17H17NO3S/c1-10(17(19)20)11-4-7-15-14(8-11)18(2)13-6-5-12(21-3)9-16(13)22-15/h4-10H,1-3H3,(H,19,20)", "smiles": "O=C(O)C(C1=CC=C2SC3=CC(OC)=CC=C3N(C2=C1)C)C"}, {"compound_id": 3223523, "pref_name": "7-METHYLBENZOFURAN", "inchikey": "PHQXPPBIJBCIMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O/c1-7-3-2-4-8-5-6-10-9(7)8/h2-6H,1H3", "smiles": "Cc1cccc2c1occ2"}, {"compound_id": 3442664, "pref_name": "(E)-1-(6-HYDROXYBENZOFURAN-5-YL)-3-PHENYLPROP-2-EN-1-ONE", "inchikey": "KWHQNOLEBMDRAX-VOTSOKGWSA-N", "inchi": "InChI=1S/C17H12O3/c18-15(7-6-12-4-2-1-3-5-12)14-10-13-8-9-20-17(13)11-16(14)19/h1-11,19H/b7-6+", "smiles": "Oc1cc2occc2cc1C(=O)\\C=C\\c3ccccc3"}, {"compound_id": 3219109, "pref_name": "3-IODOBENZYLGUANIDINE", "inchikey": "PDWUPXJEEYOOTR-JRGAVVOBSA-N", "inchi": "InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9+4", "smiles": "NC(N)=NCc1cccc([131I])c1"}, {"compound_id": 3437073, "pref_name": "7-FLUORO-4-HEXYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "XJNSPGSCADSZJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18FNO2/c1-2-3-4-5-8-16-12-7-6-11(15)9-13(12)18-10-14(16)17/h6-7,9H,2-5,8,10H2,1H3", "smiles": "CCCCCCN1C(=O)COc2cc(F)ccc12"}, {"compound_id": 3238813, "pref_name": "C16, 10 EO CARBOXYMETHYLATED ACID", "inchikey": "ZTUQTZRWHAYFPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H72O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-39-17-18-40-19-20-41-21-22-42-23-24-43-25-26-44-27-28-45-29-30-46-31-32-47-33-34-48-35-36(37)38/h2-35H2,1H3,(H,37,38)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3458489, "pref_name": "(S)-METHYL 2-CINNAMAMIDO-3-(1H-INDOL-3-YL)PROPANOATE", "inchikey": "YKNHOQVMMAPARH-CVTTXWKISA-N", "inchi": "InChI=1S/C21H20N2O3/c1-26-21(25)19(13-16-14-22-18-10-6-5-9-17(16)18)23-20(24)12-11-15-7-3-2-4-8-15/h2-12,14,19,22H,13H2,1H3,(H,23,24)/b12-11+/t19-/m0/s1", "smiles": "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)\\C=C\\c3ccccc3"}, {"compound_id": 3435852, "pref_name": "6-[3-(4-NITROPHENOXY)PROPOXYL]BENZO[D][1,3]OXATHIOL-2-ONE", "inchikey": "BMVNLPONBVZRKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO6S/c18-16-23-14-10-13(6-7-15(14)24-16)22-9-1-8-21-12-4-2-11(3-5-12)17(19)20/h2-7,10H,1,8-9H2", "smiles": "[O-][N+](=O)c1ccc(OCCCOc2ccc3SC(=O)Oc3c2)cc1"}, {"compound_id": 3205783, "pref_name": "N-(2-BUTOXYETHYL)-N-ETHYL-4-[(5-NITRO-2-THIAZOLYL)AZO]ANILINE", "inchikey": "CDNQZZFCKSPREX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H23N5O3S/c1-3-5-11-25-12-10-21(4-2)15-8-6-14(7-9-15)19-20-17-18-13-16(26-17)22(23)24/h6-9,13H,3-5,10-12H2,1-2H3", "smiles": "O=[N+]([O-])C=1SC(N=NC2=CC=C(C=C2)N(CC)CCOCCCC)=NC1"}, {"compound_id": 3241194, "pref_name": "CHLOROTRIETHYLPLUMBANE", "inchikey": "UQWYUMLFPUILRT-UHFFFAOYSA-M", "inchi": "InChI=1/3C2H5.ClH.Pb/c3*1-2;;/h3*1H2,2H3;1H;/q;;;;+1/p-1/rC6H15ClPb/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3", "smiles": "CC[Pb](Cl)(CC)CC"}, {"compound_id": 2127959, "pref_name": "PYRIDOXINE", "inchikey": "LXNHXLLTXMVWPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3", "smiles": "Cc1ncc(CO)c(CO)c1O"}, {"compound_id": 3242420, "pref_name": "3-(HEXAHYDRO-1H-AZEPIN-1-YL)-3'-NITROPROPIOPHENONE HYDROCHLORIDE", "inchikey": "GZSMZOZGZVJTLF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20N2O3.ClH/c18-15(8-11-16-9-3-1-2-4-10-16)13-6-5-7-14(12-13)17(19)20;/h5-7,12H,1-4,8-11H2;1H", "smiles": "Cl.O=C(C1=CC=CC(=C1)[N+](=O)[O-])CCN2CCCCCC2"}, {"compound_id": 3448283, "pref_name": "2-(3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-5-PROPYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "YKOMHXMABFMUIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N4OS/c1-4-6-17-11-13-12-10(16-11)9-7-8(5-2)14-15(9)3/h7H,4-6H2,1-3H3", "smiles": "CCCSc1oc(nn1)c2cc(CC)nn2C"}, {"compound_id": 3441671, "pref_name": "CARBAMIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,HEPTYL ESTER", "inchikey": "YLVAEERNAKBQBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O3S/c1-2-3-4-5-6-7-17-11(16)12-10(15)9-8-18-14-13-9/h8H,2-7H2,1H3,(H,12,15,16)", "smiles": "CCCCCCCOC(=O)NC(=O)c1csnn1"}, {"compound_id": 3259743, "pref_name": "PARIDOCAINE", "inchikey": "AROAGUCPXICSGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N2O2/c1-3-4-11-18-15-7-5-14(6-8-15)17(20)21-16-9-12-19(2)13-10-16/h5-8,16,18H,3-4,9-13H2,1-2H3", "smiles": "CCCCNc1ccc(cc1)C(=O)OC2CCN(CC2)C"}, {"compound_id": 3448071, "pref_name": "1-(4-CHLORO-5-CYCLOPENTYLOXY-2-FLUOROPHENYL)-4-METHYLPIPERAZINE-2,6-DIONE", "inchikey": "JRFYKQALLDVHII-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClFN2O3/c1-19-8-15(21)20(16(22)9-19)13-7-14(11(17)6-12(13)18)23-10-4-2-3-5-10/h6-7,10H,2-5,8-9H2,1H3", "smiles": "CN1CC(=O)N(C(=O)C1)c2cc(OC3CCCC3)c(Cl)cc2F"}, {"compound_id": 3254135, "pref_name": "6A,9-DIFLUORO-11\u00df,21-DIHYDROXYPREGNA-1,4,16-TRIENE-3,20-DIONE 21-ACETATE", "inchikey": "YXASFOVLXBFEEU-LKVAYOKUSA-N", "inchi": "InChI=1/C23H26F2O5/c1-12(26)30-11-19(28)15-5-4-14-16-9-18(24)17-8-13(27)6-7-22(17,3)23(16,25)20(29)10-21(14,15)2/h5-8,14,16,18,20,29H,4,9-11H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC=C(C(=O)COC(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3434564, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-(3-(TRIFLUOROMETHYL)PHENYL)ETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "UIUSMYUICZHTGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22F4N4O2S/c1-12(2)28-21(32)20(15-6-5-7-16(10-15)23(25,26)27)31(17-9-8-13(3)18(24)11-17)22(33)19-14(4)34-30-29-19/h5-12,20H,1-4H3,(H,28,32)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3260115, "pref_name": "2,2'-METHYLENEBIS(6-TERT-BUTYLPHENOL)", "inchikey": "PHAZIZJZLYBIIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O2/c1-20(2,3)16-11-7-9-14(18(16)22)13-15-10-8-12-17(19(15)23)21(4,5)6/h7-12,22-23H,13H2,1-6H3", "smiles": "CC(C)(C)c1cccc(Cc2cccc(c2O)C(C)(C)C)c1O"}, {"compound_id": 3217184, "pref_name": "O-TOLYL CHLOROFORMATE", "inchikey": "FYFLCWYDZJJMDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c1-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3", "smiles": "Cc1c(OC(=O)Cl)cccc1"}, {"compound_id": 3447753, "pref_name": "N-1-(5,6,7,8-TETRAHYDRONAPHTHYL)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "ZMVTZCKFGBUJAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO2S/c19-12-8-9-14(16(20)10-12)17(21)18-15-7-3-5-11-4-1-2-6-13(11)15/h3,5,7-10,19-20H,1-2,4,6H2,(H,18,21)", "smiles": "Oc1ccc(C(=S)Nc2cccc3CCCCc23)c(O)c1"}, {"compound_id": 3456256, "pref_name": "2-AMINO-6-ETHYL-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "OGPQJLHYYRXHRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3/c1-2-6-3-4-8-7(5-6)10(15)9(11(13)16)12(14)17-8/h3-5H,2,14H2,1H3,(H2,13,16)", "smiles": "CCc1ccc2OC(=C(C(=O)N)C(=O)c2c1)N"}, {"compound_id": 3239895, "pref_name": "1,2,5,6-TETRAHYDRO-N-(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)PHTHALIMIDE", "inchikey": "VVUWERMQUQLKSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26N2O2/c1-16(2)9-11(10-17(3,4)18-16)19-14(20)12-7-5-6-8-13(12)15(19)21/h5,7,11-13,18H,6,8-10H2,1-4H3", "smiles": "O=C1N(C(=O)C2CCC=CC12)C3CC(NC(C)(C)C3)(C)C"}, {"compound_id": 3435105, "pref_name": "(S)-1-((10-BROMO-2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "FZYXWDUTZSIIRC-QFIPXVFZSA-N", "inchi": "InChI=1S/C28H35BrN2O5/c1-7-30(8-2)28(32)22-10-9-11-31(22)16-21-19-14-25(35-5)23(33-3)12-17(19)18-13-24(34-4)26(36-6)15-20(18)27(21)29/h12-15,22H,7-11,16H2,1-6H3/t22-/m0/s1", "smiles": "CCN(CC)C(=O)[C@@H]1CCCN1Cc2c(Br)c3cc(OC)c(OC)cc3c4cc(OC)c(OC)cc24"}, {"compound_id": 3430456, "pref_name": "PONGAMOL", "inchikey": "IHWPQGIYXJKCOV-PTNGSMBKSA-N", "inchi": "InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11-", "smiles": "COc1c(ccc2occc12)C(=O)\\C=C(/O)\\c3ccccc3"}, {"compound_id": 3255153, "pref_name": "4-BENZYLIDENEAMINOPHENOL", "inchikey": "BVTLIIQDQAUXOI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-10,15H", "smiles": "OC1=CC=C(N=CC=2C=CC=CC2)C=C1"}, {"compound_id": 3208039, "pref_name": "SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 4',5'-DICHLORO-3',6'-DIHYDROXY-", "inchikey": "WLHLYHWMNUCWEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10Cl2O5/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H", "smiles": "Oc1c(Cl)c2c(cc1)C1(OC(=O)c3c1cccc3)c1c(O2)c(Cl)c(O)cc1"}, {"compound_id": 3213576, "pref_name": "1-S-[3-HYDROXY-N-(SULFOOXY)HEX-5-ENIMIDOYL]-1-THIOHEXOPYRANOSE (GLUCONAPOLEIFERIN)", "inchikey": "ZEGLQSKFSKZGRO-RELRXRRDSA-N", "inchi": "InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1", "smiles": "C=CC[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O"}, {"compound_id": 3435311, "pref_name": "NICOTINIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "NCHYPNWUJYOHTQ-VWMXVWASSA-N", "inchi": "InChI=1S/C27H23NO8/c1-31-21-8-16(9-22(32-2)25(21)36-26(29)14-4-3-5-28-11-14)23-18-10-20-19(34-13-35-20)7-15(18)6-17-12-33-27(30)24(17)23/h3-5,7-11,17,23-24H,6,12-13H2,1-2H3/t17-,23+,24-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC(=O)c2cccnc2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3198760, "pref_name": "BUTAVERINE", "inchikey": "WQDZHQZKJMNOAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO2/c1-2-3-14-21-18(20)15-17(16-10-6-4-7-11-16)19-12-8-5-9-13-19/h4,6-7,10-11,17H,2-3,5,8-9,12-15H2,1H3", "smiles": "CCCCOC(=O)CC(N1CCCCC1)c2ccccc2"}, {"compound_id": 3260556, "pref_name": "1,3,7-TRIMETHYLURIC ACID", "inchikey": "BYXCFUMGEBZDDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)", "smiles": "CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C"}, {"compound_id": 3200274, "pref_name": "2-(4-(3-(4-CHLOROPHENYL)-4,5-DIHYDROPYRAZOLYL)PHENYLSULFONYL)ETHYLDIMETHYLAMMONIUM", "inchikey": "ZHLQEOGNEXZVOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN3O2S/c1-23(2)13-14-26(24,25)18-9-5-16(6-10-18)19(11-12-21-22-19)15-3-7-17(20)8-4-15/h3-10H,11-14H2,1-2H3", "smiles": "CN(C)CCS(=O)(=O)c1ccc(cc1)C1(CCN=N1)c1ccc(Cl)cc1"}, {"compound_id": 3441576, "pref_name": "(E/Z)-13-(BENZYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "HPZNNLCINGCFBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H33NO3/c24-22-17-11-6-4-2-1-3-5-10-15-21(16-12-18-25-22)23-26-19-20-13-8-7-9-14-20/h7-9,13-14H,1-6,10-12,15-19H2", "smiles": "O=C1CCCCCCCCCC\\C(=N\\OCc2ccccc2)\\CCCO1"}, {"compound_id": 3217674, "pref_name": "C12 ALCOHOL, 7 EO, 3 PO", "inchikey": "OBPCFTQAJVQGFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72O11/c1-5-6-7-8-9-10-11-12-13-14-16-43-30-33(2)45-32-35(4)46-31-34(3)44-29-28-42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-15-36/h33-36H,5-32H2,1-4H3", "smiles": "CCCCCCCCCCCCOCC(OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3232775, "pref_name": "O-TOLYL P-[(1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRYL)OXY]BENZENESULPHONATE", "inchikey": "AVJOPEYMGKFEJG-UHFFFAOYSA-N", "inchi": "InChI=1/C27H19NO7S/c1-15-6-2-5-9-21(15)35-36(32,33)17-12-10-16(11-13-17)34-22-14-20(29)23-24(25(22)28)27(31)19-8-4-3-7-18(19)26(23)30/h2-14,29H,28H2,1H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(N)C(OC4=CC=C(C=C4)S(=O)(=O)OC=5C=CC=CC5C)=CC(O)=C13"}, {"compound_id": 3444109, "pref_name": "CIS-(E)-2-(3-(2,4-DICHLOROPHENOXY)-2-(4-METHOXYPHENYL)-4-OXOAZETIDIN-1-YL)-5-(2-(5-CHLORO-3-METHYL-1-PHENYL-1HPYRAZOL-4-YL)VINYL)-6,7-DIHYDRO-7,7-DIMETHYLBENZO[B]THIOPHENE-3-CARBONITRILE", "inchikey": "QBWLVIGMGVAXNC-KONQPHPZSA-N", "inchi": "InChI=1S/C39H31Cl3N4O3S/c1-22-28(36(42)46(44-22)26-8-6-5-7-9-26)16-10-23-18-29-30(21-43)38(50-35(29)39(2,3)20-23)45-33(24-11-14-27(48-4)15-12-24)34(37(45)47)49-32-17-13-25(40)19-31(32)41/h5-19,33-34H,20H2,1-4H3/b16-10+/t33-,34+/m1/s1", "smiles": "COc1ccc(cc1)[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c4sc5c(C=C(CC5(C)C)\\C=C\\c6c(C)nn(c6Cl)c7ccccc7)c4C#N"}, {"compound_id": 3240315, "pref_name": "7-(7-DODECENYL)QUINOLIN-8-OL", "inchikey": "HUUKLNYZHHNMTB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-19-16-15-18-14-12-17-22-20(18)21(19)23/h5-6,12,14-17,23H,2-4,7-11,13H2,1H3", "smiles": "OC=1C2=NC=CC=C2C=CC1CCCCCCC=CCCCC"}, {"compound_id": 3203549, "pref_name": "2-PYRROLIDINONE, 1-METHYL-5-THIOXO-", "inchikey": "OLKFZBZMGOITSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NOS/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3", "smiles": "CN1C(=O)CCC1=S"}, {"compound_id": 3436445, "pref_name": "3-[1-(4-ISOBUTYLPHENYL)ETHYL]-6-METHYL-[1,2,4]-TRIAZOLO[3,4-B]-[1,3,4]-THIADIAZOLE", "inchikey": "OQJDOWKQUMKRGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4S/c1-10(2)9-13-5-7-14(8-6-13)11(3)15-17-18-16-20(15)19-12(4)21-16/h5-8,10-11H,9H2,1-4H3", "smiles": "CC(C)Cc1ccc(cc1)C(C)c2nnc3sc(C)nn23"}, {"compound_id": 3231113, "pref_name": "DL-SERINE", "inchikey": "MTCFGRXMJLQNBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)", "smiles": "NC(CO)C(O)=O"}, {"compound_id": 3448056, "pref_name": "DIETHYL N,N'-(1,3-DIDEOXYGLYCER-1,3-DIYL)-BIS(DITHIOCARBAMATE)", "inchikey": "JAKMVWGDKZGLLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2OS4/c1-3-15-8(13)10-5-7(12)6-11-9(14)16-4-2/h7,12H,3-6H2,1-2H3,(H,10,13)(H,11,14)", "smiles": "CCSC(=S)NCC(O)CNC(=S)SCC"}, {"compound_id": 3241517, "pref_name": "5'-ISOPROPYL-2'-METHYLACETOPHENONE", "inchikey": "LVNVQCXLRILPCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3", "smiles": "CC(C)c1cc(C(=O)C)c(C)cc1"}, {"compound_id": 3246497, "pref_name": "6-CINNAMOYL-M-TOLUIC ACID", "inchikey": "NNMSOQACCTUWMJ-CSKARUKUSA-N", "inchi": "InChI=1/C17H14O3/c1-12-7-9-14(15(11-12)17(19)20)16(18)10-8-13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20)", "smiles": "O=C(O)C1=CC(=CC=C1C(=O)C=CC=2C=CC=CC2)C"}, {"compound_id": 3430888, "pref_name": "GINKOLIDE B", "inchikey": "SQOJOAFXDQDRGF-MMQTXUMRSA-N", "inchi": "InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1", "smiles": "C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O"}, {"compound_id": 3439038, "pref_name": "1-[(4-NITRO-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "STCXHTLAWDMEDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O3.ClH/c17-13(10-15-8-2-1-3-9-15)14-11-4-6-12(7-5-11)16(18)19;/h1-9H,10H2;1H", "smiles": "[Cl-].[O-][N+](=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1"}, {"compound_id": 3449542, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(2-ETHOXYPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "ASTCNSBECOHNDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F2NO2/c1-2-21-15-9-4-3-6-11(15)14-10-22-17(20-14)16-12(18)7-5-8-13(16)19/h3-9,14H,2,10H2,1H3", "smiles": "CCOc1ccccc1C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3234893, "pref_name": "2-[[2-[BIS(2-HYDROXYPROPYL)AMINO]ETHYL](2-HYDROXYPROPYL)AMINO]-1-METHYLETHYL OLEATE", "inchikey": "QFKMMTALBTXNHD-YPKPFQOOSA-N", "inchi": "InChI=1/C32H64N2O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(38)39-31(5)27-34(26-30(4)37)23-22-33(24-28(2)35)25-29(3)36/h13-14,28-31,35-37H,6-12,15-27H2,1-5H3", "smiles": "O=C(OC(C)CN(CCN(CC(O)C)CC(O)C)CC(O)C)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3442387, "pref_name": "O,O-DIMETHYL(4-FLUOROPHENOXYACETOXY)(FURAN-2-YL)METHYLPHOSPHONATE", "inchikey": "FZLXQAWYEBSNHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16FO7P/c1-19-24(18,20-2)15(13-4-3-9-21-13)23-14(17)10-22-12-7-5-11(16)6-8-12/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)cc1)c2occc2"}, {"compound_id": 3207607, "pref_name": "3,3'-DIAMINOBENZOPHENONE", "inchikey": "TUQQUUXMCKXGDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8H,14-15H2", "smiles": "Nc1cc(ccc1)C(=O)c1cc(N)ccc1"}, {"compound_id": 2128234, "pref_name": "SODIUM IODIDE", "inchikey": "FVAUCKIRQBBSSJ-UHFFFAOYSA-M", "inchi": "InChI=1S/HI.Na/h1H;/q;+1/p-1", "smiles": "[I-].[Na+]"}, {"compound_id": 3242503, "pref_name": "6:2/8:2 FLUOROTELOMER PHOSPHATE DIESTER", "inchikey": "KHLRYLUKBJEYFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H9F30O4P/c19-5(20,7(23,24)9(27,28)11(31,32)12(33,34)14(37,38)16(41,42)18(46,47)48)1-3-51-53(49,50)52-4-2-6(21,22)8(25,26)10(29,30)13(35,36)15(39,40)17(43,44)45/h1-4H2,(H,49,50)", "smiles": "FC(F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)CCOP(O)(OCCC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)F)=O)F)F)F)F)F"}, {"compound_id": 3194688, "pref_name": "ACETYL ISOCYANATE, TRICHLORO-", "inchikey": "GRNOZCCBOFGDCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8", "smiles": "ClC(Cl)(Cl)C(=O)N=C=O"}, {"compound_id": 3217191, "pref_name": "1-HEXADECANOL", "inchikey": "BXWNKGSJHAJOGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCCCO"}, {"compound_id": 3438167, "pref_name": "2-(N-BENZYL)AMINO-3-NITROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "URPOLCHGBLSZFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O2/c19-18(20)14-13(15-10-11-6-2-1-3-7-11)16-12-8-4-5-9-17(12)14/h1-9,15H,10H2", "smiles": "[O-][N+](=O)c1c(NCc2ccccc2)nc3ccccn13"}, {"compound_id": 2130005, "pref_name": "GSK239512", "inchikey": "YFRBKEVUUCQYOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2", "smiles": "O=C1CCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1"}, {"compound_id": 2128547, "pref_name": "TRILACICLIB", "inchikey": "PDGKHKMBHVFCMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29)", "smiles": "CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1"}, {"compound_id": 3243370, "pref_name": "5,5-DIMETHYL-3-DECEN-2-ONE", "inchikey": "FEDALTYBCNYVKG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-5-6-7-9-12(3,4)10-8-11(2)13/h8,10H,5-7,9H2,1-4H3", "smiles": "O=C(C=CC(C)(C)CCCCC)C"}, {"compound_id": 3219850, "pref_name": "1,2-BIS[4-(1,1-DIMETHYLETHYL)PHENYL]-2-HYDROXYETHAN-1-ONE", "inchikey": "RPEDYDVPZFYPOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H28O2/c1-21(2,3)17-11-7-15(8-12-17)19(23)20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14,19,23H,1-6H3", "smiles": "O=C(C1=CC=C(C=C1)C(C)(C)C)C(O)C2=CC=C(C=C2)C(C)(C)C"}, {"compound_id": 3253179, "pref_name": "11\u00df,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 21-UNDECANOATE", "inchikey": "VAJJLACDNGPVDR-RXBLAQSTSA-N", "inchi": "InChI=1/C32H50O6/c1-4-5-6-7-8-9-10-11-12-28(36)38-21-27(35)32(37)18-16-25-24-14-13-22-19-23(33)15-17-30(22,2)29(24)26(34)20-31(25,32)3/h19,24-26,29,34,37H,4-18,20-21H2,1-3H3", "smiles": "O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)CCCCCCCCCC"}, {"compound_id": 3245294, "pref_name": "D-IDOSE", "inchikey": "GZCGUPFRVQAUEE-ZXXMMSQZSA-N", "inchi": "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2", "smiles": "OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O"}, {"compound_id": 3233824, "pref_name": "2-TRIDECYL-2-OXAZOLINE-4,4-DIMETHANOL", "inchikey": "NUADXXZZTZBHBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-19-18(14-20,15-21)16-22-17/h20-21H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCCC1=NC(CO)(CO)CO1"}, {"compound_id": 3428613, "pref_name": "TAXIFOLIN", "inchikey": "CXQWRCVTCMQVQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H", "smiles": "OC1C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3"}, {"compound_id": 3221653, "pref_name": "(4-METHOXYPHENYL)GLYCOLONITRILE", "inchikey": "WLDAAMXETLHTER-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9NO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,9,11H,1H3", "smiles": "N#CC(O)C1=CC=C(OC)C=C1"}, {"compound_id": 3220094, "pref_name": "TRISODIUM 8-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-3-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-1,6-DISULPHONATE", "inchikey": "WOYASNNQOPVZIL-UHFFFAOYSA-K", "inchi": "InChI=1/C23H13Cl2N5O11S3.3Na/c24-21-28-22(25)30-23(29-21)27-13-5-4-9(6-16(13)44(39,40)41)26-14-8-10(42(33,34)35)7-12-17(14)20(32)18-11(19(12)31)2-1-3-15(18)43(36,37)38;;;/h1-8,26H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,27,28,29,30);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1C2=CC=CC(=C2C(=O)C3=C(C=C(C=C13)S(=O)(=O)[O-])NC4=CC=C(NC=5N=C(Cl)N=C(Cl)N5)C(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 2124997, "pref_name": "PITAVASTATIN CALCIUM", "inchikey": "RHGYHLPFVJEAOC-FFNUKLMVSA-L", "inchi": "InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11+;/t2*18-,19-;/m11./s1", "smiles": "O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2]"}, {"compound_id": 3210295, "pref_name": "6\u00df-FLUORO-17,21-DIHYDROXY-16A-METHYLPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "JNTXVYUQFYREAY-IAADMDSGSA-N", "inchi": "InChI=1/C26H31FO6/c1-14-10-20-18-12-22(27)21-11-17(30)6-8-24(21,4)19(18)7-9-25(20,5)26(14,33-16(3)29)23(31)13-32-15(2)28/h6-8,11,14,18,20,22H,9-10,12-13H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C2=CCC4(C)C3CC(C)C4(OC(=O)C)C(=O)COC(=O)C)C"}, {"compound_id": 3457714, "pref_name": "4-(4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-FORMYLPYRIMIDIN-2-YLAMINO)BENZOIC ACID", "inchikey": "FHEISJNRNNEUBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O4/c20-16-15(10-24)17(27-11-12-4-2-1-3-5-12)23-19(22-16)21-14-8-6-13(7-9-14)18(25)26/h6-10,12H,1-5,11H2,(H,25,26)(H3,20,21,22,23)", "smiles": "Nc1nc(Nc2ccc(cc2)C(=O)O)nc(OCC3CCCCC3)c1C=O"}, {"compound_id": 3230522, "pref_name": "P,'-[METHYLENEBIS(OXY)]DITOLUENE", "inchikey": "XBBWCUBZMGGWFC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16O2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3", "smiles": "O(C1=CC=C(C=C1)C)COC2=CC=C(C=C2)C"}, {"compound_id": 3258331, "pref_name": "2-IMIDAZOLIDINONE, 3-[5-(1,1-DIMETHYLETHYL)-3-ISOXAZOLYL]-4-HYDROXY-1-METHYL-", "inchikey": "SCFGLMLXZAQXGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O3/c1-11(2,3)7-5-8(12-17-7)14-9(15)6-13(4)10(14)16/h5,9,15H,6H2,1-4H3", "smiles": "CN1CC(O)N(C1=O)c2cc(on2)C(C)(C)C"}, {"compound_id": 3430241, "pref_name": "2-(2-(4-CYANOPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-NITROPHENYL)ACETAMIDE", "inchikey": "RVSQEUXNCQWDNK-ZBJSNUHESA-N", "inchi": "InChI=1S/C19H15N5O3S/c1-23-17(10-18(25)21-14-6-8-16(9-7-14)24(26)27)12-28-19(23)22-15-4-2-13(11-20)3-5-15/h2-9,12H,10H2,1H3,(H,21,25)/b22-19+", "smiles": "CN1C(=CS/C/1=N/c2ccc(cc2)C#N)CC(=O)Nc3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 2125580, "pref_name": "VANDETANIB", "inchikey": "UHTHHESEBZOYNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)", "smiles": "COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1"}, {"compound_id": 3230811, "pref_name": "ETHYL ALPHA-BROMOCYCLOBUTANECARBOXYLATE", "inchikey": "UTVNSHXHFRIXMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11BrO2/c1-2-10-6(9)7(8)4-3-5-7/h2-5H2,1H3", "smiles": "CCOC(=O)C1(Br)CCC1"}, {"compound_id": 3222035, "pref_name": "PHOSPHONIUM, TRIBUTYLDODECYL-, CHLORIDE", "inchikey": "SNDRYHUSDCHSDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H52P/c1-5-9-13-14-15-16-17-18-19-20-24-25(21-10-6-2,22-11-7-3)23-12-8-4/h5-24H2,1-4H3/q+1", "smiles": "[Cl-].CCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC"}, {"compound_id": 3227148, "pref_name": "ETHYL 6-(ISOPROPYL)-2-METHYL-4-OXOCYCLOHEX-2-ENE-1-CARBOXYLATE", "inchikey": "QBMOPULUXAKJTR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O3/c1-5-16-13(15)12-9(4)6-10(14)7-11(12)8(2)3/h6,8,11-12H,5,7H2,1-4H3", "smiles": "O=C(OCC)C1C(=CC(=O)CC1C(C)C)C"}, {"compound_id": 3427662, "pref_name": "2-BENZYLNAPHTHALEN-1-OL ", "inchikey": "CZTSOXCSVFEFIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h1-11,18H,12H2", "smiles": "Oc1c(Cc2ccccc2)ccc3ccccc13"}, {"compound_id": 2322370, "pref_name": "MARALIXIBAT CHLORIDE", "inchikey": "POMVPJBWDDJCMP-RUKDTIIFSA-M", "inchi": "InChI=1S/C40H56N3O4S.ClH/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43;/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3;1H/q+1;/p-1/t38-,39-;/m1./s1", "smiles": "CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.[Cl-]"}, {"compound_id": 3236785, "pref_name": "5-PROPYL-1A,7B-DIHYDROOXIRENO[2,3-F]QUINOLINE", "inchikey": "DZTXKZYGPUGPOX-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C12H10O4S/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,13-16H", "smiles": "OC1=CC(O)=C(SC2=C(O)C=C(O)C=C2)C=C1"}, {"compound_id": 3245885, "pref_name": "4-[3-[4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL]PROPOXY]-3-METHOXY-A-METHYLBENZENE METHANOL", "inchikey": "SBKZGLWZGZQVHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-17,28H,3,8-13H2,1-2H3", "smiles": "CC(c1ccc(c(c1)OC)OCCCN1CCC(CC1)c1c2ccc(cc2on1)F)O"}, {"compound_id": 3429678, "pref_name": "HINOKININ", "inchikey": "DDWGQGZPYDSYEL-LSDHHAIUSA-N", "inchi": "InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1", "smiles": "O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc4ccc5OCOc5c4"}, {"compound_id": 3260867, "pref_name": "BORON ORTHOPHOSPHATE", "inchikey": "RKVCQBPDVHFKCU-UHFFFAOYSA-N", "inchi": "InChI=1S/BO4P/c2-6-3-1(4-6)5-6", "smiles": "O=P12OB(O1)O2"}, {"compound_id": 3233937, "pref_name": "BUTANAMIDE, 2-ETHYL-N-METHYL-N-(3-METHYLPHENYL)-", "inchikey": "XATDMWWMSDQXFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO/c1-5-12(6-2)14(16)15(4)13-9-7-8-11(3)10-13/h7-10,12H,5-6H2,1-4H3", "smiles": "CCC(CC)C(=O)N(C)c1cccc(C)c1"}, {"compound_id": 3220403, "pref_name": "3-CHLORO-2,6-DIMETHYLHEPTAN-4-ONE", "inchikey": "QGCVBQKYSIFIGH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17ClO/c1-6(2)5-8(11)9(10)7(3)4/h6-7,9H,5H2,1-4H3", "smiles": "O=C(CC(C)C)C(Cl)C(C)C"}, {"compound_id": 3230919, "pref_name": "[4-[3-(DECYLOXY)-2-HYDROXYPROPOXY]-2-HYDROXYPHENYL] PHENYL KETONE", "inchikey": "XYUSZWLCQQSJCS-UHFFFAOYSA-N", "inchi": "InChI=1/C26H36O5/c1-2-3-4-5-6-7-8-12-17-30-19-22(27)20-31-23-15-16-24(25(28)18-23)26(29)21-13-10-9-11-14-21/h9-11,13-16,18,22,27-28H,2-8,12,17,19-20H2,1H3", "smiles": "O=C(C=1C=CC=CC1)C2=CC=C(OCC(O)COCCCCCCCCCC)C=C2O"}, {"compound_id": 3195744, "pref_name": "BUTYL 3-METHYL-2-BUTENOATE", "inchikey": "IJZWZSGPEJOCHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-4-5-6-11-9(10)7-8(2)3/h7H,4-6H2,1-3H3", "smiles": "CCCCOC(=O)C=C(C)C"}, {"compound_id": 3439414, "pref_name": "2-(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-(4-METHYL-2-NITROPHENYL)-3-HYDROQUINAZOLIN-4-ONE", "inchikey": "VMBKLDPMLITQEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H25Cl2N5O4/c1-22-14-17-32(33(20-22)44(47)48)43-35(25-9-3-6-12-29(25)39)41-31-16-15-23(21-27(31)37(43)46)18-19-42-34(24-8-2-5-11-28(24)38)40-30-13-7-4-10-26(30)36(42)45/h2-17,20-21H,18-19H2,1H3", "smiles": "Cc1ccc(N2C(=O)c3cc(CCN4C(=O)c5ccccc5N=C4c6ccccc6Cl)ccc3N=C2c7ccccc7Cl)c(c1)[N+](=O)[O-]"}, {"compound_id": 3223757, "pref_name": "(S)-2-METHYL-3,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID", "inchikey": "WQXNXVUDBPYKBA-YFKPBYRVSA-N", "smiles": "O=[C@]([C@H]1NC(C)=NCC1)O"}, {"compound_id": 3196321, "pref_name": "FURAN, 2-ETHYL-", "inchikey": "HLPIHRDZBHXTFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3", "smiles": "CCc1ccco1"}, {"compound_id": 3208195, "pref_name": "1-[(2-HYDROXYETHYL)[4-[(2-HYDROXYETHYL)AMINO]BUTYL]AMINO]PROPAN-2-OL", "inchikey": "RAFATUXOFHKYRR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H26N2O3/c1-11(16)10-13(7-9-15)6-3-2-4-12-5-8-14/h11-12,14-16H,2-10H2,1H3", "smiles": "OCCNCCCCN(CCO)CC(O)C"}, {"compound_id": 3228418, "pref_name": "2-AMINOBUTYL HYDROGEN SULPHATE", "inchikey": "UATUYFCJVAFDRY-UHFFFAOYSA-N", "inchi": "InChI=1/C4H11NO4S/c1-2-4(5)3-9-10(6,7)8/h4H,2-3,5H2,1H3,(H,6,7,8)", "smiles": "O=S(=O)(O)OCC(N)CC"}, {"compound_id": 3429718, "pref_name": "CONIFERYL ALDEHYDE", "inchikey": "DKZBBWMURDFHNE-NSCUHMNNSA-N", "inchi": "InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+", "smiles": "COc1cc(\\C=C\\C=O)ccc1O"}, {"compound_id": 3426710, "pref_name": "BETA-LAPACHONE", "inchikey": "QZPQTZZNNJUOLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3", "smiles": "CC1(C)CCC2=C(O1)c3ccccc3C(=O)C2=O"}, {"compound_id": 3233887, "pref_name": "(3AS,7AR)-2-[4-[4-(1,2-BENZOTHIAZOL-3-YL)PIPERAZIN-1-YL]BUTYL]-5-HYDROXY-3A,4,5,6,7,7A-HEXAHYDROISOINDOLE-1,3-DIONE", "inchikey": "PUQHDRPYOGVOMS-QIONWKSUSA-N", "inchi": "InChI=1S/C23H30N4O3S/c28-16-7-8-17-19(15-16)23(30)27(22(17)29)10-4-3-9-25-11-13-26(14-12-25)21-18-5-1-2-6-20(18)31-24-21/h1-2,5-6,16-17,19,28H,3-4,7-15H2/t16?,17-,19+/m1/s1", "smiles": "c1ccc2c(c1)c(ns2)N1CCN(CCCCN2C(=O)[C@@H]3CCC(C[C@@H]3C2=O)O)CC1"}, {"compound_id": 3254788, "pref_name": "(3R,7AS)-3-(TERT-BUTYL)DIHYDROPYRROLO[1,2-C]OXAZOLE-1,5(3H,6H)-DIONE", "inchikey": "XKHXNEYLUYSDJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3/c1-10(2,3)9-11-6(8(13)14-9)4-5-7(11)12/h6,9H,4-5H2,1-3H3", "smiles": "CC(C)(C)C1OC(=O)C2CCC(=O)N12"}, {"compound_id": 3233727, "pref_name": "OCTADECANOYL CHLORIDE", "inchikey": "WTBAHSZERDXKKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(Cl)=O"}, {"compound_id": 3213484, "pref_name": "RIBAVIRIN", "inchikey": "IWUCXVSUMQZMFG-AFCXAGJDSA-N", "inchi": "InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1", "smiles": "NC(=O)c1ncn(n1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"}, {"compound_id": 3254005, "pref_name": "ETINOFEN", "inchikey": "DSABESMCWFGGNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O6/c1-2-17-5-6-3-7(10(13)14)4-8(9(6)12)11(15)16/h3-4,12H,2,5H2,1H3", "smiles": "CCOCc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 2320942, "pref_name": "CXD-101", "inchikey": "JHDZMASHNBKTPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30)", "smiles": "Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1"}, {"compound_id": 3229207, "pref_name": "PHENYL 2-MERCAPTOBENZOATE", "inchikey": "VPYKTMHVSTXCMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2S/c14-13(11-8-4-5-9-12(11)16)15-10-6-2-1-3-7-10/h1-9,16H", "smiles": "Sc1c(cccc1)C(=O)Oc1ccccc1"}, {"compound_id": 3202477, "pref_name": "FENARIMOL", "inchikey": "NHOWDZOIZKMVAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H", "smiles": "C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl"}, {"compound_id": 3454502, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((2-OXO-2H-CHROMEN-4-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "YNQUNLKVGDHQDU-GHRIWEEISA-N", "inchi": "InChI=1S/C21H18O6/c1-24-13-17(21(23)25-2)15-8-4-3-7-14(15)12-26-19-11-20(22)27-18-10-6-5-9-16(18)19/h3-11,13H,12H2,1-2H3/b17-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COC2=CC(=O)Oc3ccccc23"}, {"compound_id": 3431695, "pref_name": "3-(1H-INDOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "ZCWUDZOATSSBCE-UHFFFAOYSA-N", 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"CC[N+]([O-])=O"}, {"compound_id": 3241880, "pref_name": "ACEQUINOCYL", "inchikey": "QDRXWCAVUNHOGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3", "smiles": "CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O"}, {"compound_id": 3204555, "pref_name": "ALPHA-ECDYSONE", "inchikey": "UPEZCKBFRMILAV-JMZLNJERSA-N", "inchi": "InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1", "smiles": "C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3244712, "pref_name": "2-CHLORO-6-METHOXYNAPHTHALENE", "inchikey": "DFJBXCAVJOGNDS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H9ClO/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h2-7H,1H3", "smiles": "ClC=1C=CC2=CC(OC)=CC=C2C1"}, {"compound_id": 3203853, "pref_name": "6-CODEINONE", "inchikey": "XYYVYLMBEZUESM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3", "smiles": "COc1ccc2CC3C4C=CC(=O)C5Oc1c2C45CCN3C"}, {"compound_id": 3222476, "pref_name": "VINCONATE", "inchikey": "JWOSSISWAJNJIA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N2O2/c1-3-19-11-10-13-12-6-4-5-7-14(12)20-16(18(21)22-2)9-8-15(19)17(13)20/h4-7,9,15H,3,8,10-11H2,1-2H3", "smiles": "O=C(OC)C1=CCC2C3=C(C=4C=CC=CC4N13)CCN2CC"}, {"compound_id": 3459258, "pref_name": "(5Z)-2-(BENZOTHIAZOL-2-YLIMINO)-5-(2-OXOINDOLIN-3-YLIDENE)THIAZOLIDIN-4-ONE", "inchikey": "CJLSUPMSFJQDLE-DHDCSXOGSA-N", "inchi": "InChI=1S/C19H12N4O2S2/c24-16-11(10-5-1-2-6-12(10)20-16)9-15-17(25)22-19(27-15)23-18-21-13-7-3-4-8-14(13)26-18/h1-9,11H,(H,20,24)(H,21,22,23,25)/b15-9-", "smiles": "O=C1Nc2ccccc2C1\\C=C\\3/S\\C(=N\\c4nc5ccccc5s4)\\NC3=O"}, {"compound_id": 3434727, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-(4-(TRIFLUOROMETHYL)PHENYL)ETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "JIQKHVFKXMEHDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClF3N4O2S/c1-12(2)28-21(32)20(15-6-8-16(9-7-15)23(25,26)27)31(17-10-5-13(3)18(24)11-17)22(33)19-14(4)34-30-29-19/h5-12,20H,1-4H3,(H,28,32)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3220969, "pref_name": "SODIUM HYDROGEN SULPHONATOOLEATE", "inchikey": "BKHIPXYILWCYCA-KVVVOXFISA-L", "inchi": "InChI=1/C18H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(19)20)24(21,22)23;/h9-10,17H,2-8,11-16H2,1H3,(H,19,20)(H,21,22,23);/q;+1/p-2", "smiles": "[Na+].O=C([O-])C(CCCCCCC=CCCCCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3239458, "pref_name": "FAMOTINE", "inchikey": "YHDHSSBAHPSMPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClNO/c17-13-5-7-14(8-6-13)19-11-16-15-4-2-1-3-12(15)9-10-18-16/h1-8H,9-11H2", "smiles": "Clc1ccc(OCC2=NCCc3ccccc23)cc1"}, {"compound_id": 3239728, "pref_name": "DICHLOROMETHYL[2-(TRICHLOROSILYL)ETHYL]SILANE", "inchikey": "XEQNIVPGXFSPLT-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7Cl5Si2/c4-3(5)9-1-2-10(6,7)8/h3H,1-2,9H2", "smiles": "ClC(Cl)[SiH2]CC[Si](Cl)(Cl)Cl"}, {"compound_id": 3215889, "pref_name": "N,N-DIMETHYL-N'-NAPHTHYLPROPANE-1,3-DIAMINE", "inchikey": "UXKSOKMNCZEVNT-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20N2/c1-17(2)12-6-11-16-15-10-5-8-13-7-3-4-9-14(13)15/h3-5,7-10,16H,6,11-12H2,1-2H3", "smiles": "C=1C=CC2=C(C1)C=CC=C2NCCCN(C)C"}, {"compound_id": 3223290, "pref_name": "SABADINE", "inchikey": "IJZIXCZIZHENJV-ONCBQHFTSA-N", "inchi": "InChI=1/C29H47NO8/c1-15-5-8-22-26(4,34)29(37)21(14-30(22)13-15)28(36)11-19-17(27(28,35)12-23(29)32)6-7-18-24(33)20(38-16(2)31)9-10-25(18,19)3/h15,17-24,32-37H,5-14H2,1-4H3", "smiles": "O=C(OC1CCC2(C)C(CCC3C2CC4(O)C5CN6CC(C)CCC6C(O)(C)C5(O)C(O)CC34O)C1O)C"}, {"compound_id": 3458958, "pref_name": "2-(4-((3-(2-ETHYLPHENYL)-2-(2-ETHYLPHENYLIMINO)-4-OXOTHIAZOLIDIN-5-YLIDENE)METHYL)-2-METHOXYPHENOXY)ACETIC ACID", "inchikey": "DZYMAABFFBOFLC-ACQOKJFWSA-N", "inchi": "InChI=1S/C29H28N2O5S/c1-4-20-10-6-8-12-22(20)30-29-31(23-13-9-7-11-21(23)5-2)28(34)26(37-29)17-19-14-15-24(25(16-19)35-3)36-18-27(32)33/h6-17H,4-5,18H2,1-3H3,(H,32,33)/b26-17+,30-29-", "smiles": "CCc1ccccc1\\N=C\\2/S\\C(=C\\c3ccc(OCC(=O)O)c(OC)c3)\\C(=O)N2c4ccccc4CC"}, {"compound_id": 3452851, "pref_name": "4-{[10-OXO-9,10-DIHYDROPHENANTHRENE-9-YLIDENE]AMINO}BUTANOICACID", "inchikey": "DXHQUFUMMRNIOE-HTXNQAPBSA-N", "inchi": "InChI=1S/C18H15NO3/c20-16(21)10-5-11-19-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)18(17)22/h1-4,6-9H,5,10-11H2,(H,20,21)/b19-17+", "smiles": "OC(=O)CCC\\N=C/1\\C(=O)c2ccccc2c3ccccc13"}, {"compound_id": 3193351, "pref_name": "TETRATRIACONTAFLUORO-10,13,16,19-TETRAOXAOCTACOSADIENE", "inchikey": "HFBWKQAPVODCQP-VQHVLOKHSA-N", "inchi": "InChI=1S/C24H12F34O4/c1-2-3-4-5-6(25)11(31,32)14(37,38)17(43,44)59-19(47,48)21(51,52)61-23(55,56)24(57,58)62-22(53,54)20(49,50)60-18(45,46)16(41,42)15(39,40)13(35,36)12(33,34)9(28)7(26)8(27)10(29)30/h6H,2-5H2,1H3/b9-7+", "smiles": "CCCCCC(C(C(C(OC(C(OC(C(OC(C(OC(C(C(C(C(/C(=C(/C(=C(F)F)F)F)/F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3257185, "pref_name": "2,2-DICHLORO-N-(1-METHYLETHYL)-N-PHENYLACETAMIDE", "inchikey": "YNQUTIGIFWPXJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13Cl2NO/c1-8(2)14(11(15)10(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3", "smiles": "CC(C)N(c1ccccc1)C(=O)C(Cl)Cl"}, {"compound_id": 3216716, "pref_name": "OXAZOLE", "inchikey": "ZCQWOFVYLHDMMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H", "smiles": "O1C=CN=C1"}, {"compound_id": 3198564, "pref_name": "BENZOIC ACID, 2-[[2-(PHENYLMETHYLENE)OCTYLIDENE]AMINO]-, METHYL ESTER", "inchikey": "XTFDJRLNMKZPCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO2/c1-3-4-5-7-14-20(17-19-12-8-6-9-13-19)18-24-22-16-11-10-15-21(22)23(25)26-2/h6,8-13,15-18H,3-5,7,14H2,1-2H3", "smiles": "CCCCCCC(C=Nc1ccccc1C(=O)OC)=C/c2ccccc2"}, {"compound_id": 2318790, "pref_name": "AMINOPYRINE", "inchikey": "RMMXTBMQSGEXHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3", "smiles": "Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C"}, {"compound_id": 3238015, "pref_name": "ACETAMIDE, 2-CHLORO-N,N-DIETHYL-", "inchikey": "CQQUWTMMFMJEFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12ClNO/c1-3-8(4-2)6(9)5-7/h3-5H2,1-2H3", "smiles": "CCN(CC)C(=O)CCl"}, {"compound_id": 3454697, "pref_name": "N-((4-CHLOROPHENYL)(METHOXY)METHYL)-2-CYANO-3,3-DIMETHYLBUTANAMIDE", "inchikey": "OOLUEKBHWUULLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN2O2/c1-15(2,3)12(9-17)13(19)18-14(20-4)10-5-7-11(16)8-6-10/h5-8,12,14H,1-4H3,(H,18,19)", "smiles": "COC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1"}, {"compound_id": 3250259, "pref_name": "3-THIOXOBUTYRAMIDE HYDROCHLORIDE", "inchikey": "PXXVYUHJUNAKGP-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7NOS.ClH/c1-3(7)2-4(5)6;/h2H2,1H3,(H2,5,6);1H", "smiles": "Cl.O=C(N)CC(=S)C"}, {"compound_id": 2123495, "pref_name": "CLOFARABINE", "inchikey": "WDDPHFBMKLOVOX-AYQXTPAHSA-N", "inchi": "InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1", "smiles": "Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F"}, {"compound_id": 3256394, "pref_name": "4-(2,4-DIMETHYLHEPTAN-3-YL)PHENOL", "inchikey": "KQABNOBNXAJBFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-5-6-12(4)15(11(2)3)13-7-9-14(16)10-8-13/h7-12,15-16H,5-6H2,1-4H3", "smiles": "CCCC(C)C(C(C)C)C1=CC=C(O)C=C1"}, {"compound_id": 3207850, "pref_name": "1-CYCLOHEXYL-3-[(3-NITRO-P-TOLYL)SULPHONYL]UREA", "inchikey": "TUVKYMVGCJODMA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19N3O5S/c1-10-7-8-12(9-13(10)17(19)20)23(21,22)16-14(18)15-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,15,16,18)", "smiles": "O=C(NC1CCCCC1)NS(=O)(=O)C2=CC=C(C(=C2)[N+](=O)[O-])C"}, {"compound_id": 3206049, "pref_name": "N-ETHYL-N-BUTYLNITROSAMINE", "inchikey": "ZGMCNGHHUQZNIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O/c1-3-5-6-8(4-2)7-9/h3-6H2,1-2H3", "smiles": "CCCCN(CC)N=O"}, {"compound_id": 3257853, "pref_name": "4'-FLUORO-4-IODOBUTYROPHENONE", "inchikey": "ZCNZJYVQOBYVNB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10FIO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2,7H2", "smiles": "O=C(C1=CC=C(F)C=C1)CCCI"}, {"compound_id": 3232509, "pref_name": "1,3-(DI-TERT-BUTYL)THIOUREA", "inchikey": "LTMHEXFMSAISLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20N2S/c1-8(2,3)10-7(12)11-9(4,5)6/h1-6H3,(H2,10,11,12)", "smiles": "CC(C)(C)NC(=S)NC(C)(C)C"}, {"compound_id": 3261504, "pref_name": "CLOFILIUM", "inchikey": "WPSYTTKBGAZSCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1", "smiles": "CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl"}, {"compound_id": 3255507, "pref_name": "1,3-PROPANEDIAMINE, N-CYCLOHEXYL-", "inchikey": "ITZPOSYADVYECJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20N2/c10-7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-8,10H2", "smiles": "NCCCNC1CCCCC1"}, {"compound_id": 3248387, "pref_name": "MC-YA", "inchikey": "JODAXCVFVMHOSN-LZUXOUIYSA-N", "inchi": "InChI=1S/C49H65N7O13/c1-26(23-27(2)39(69-9)25-33-13-11-10-12-14-33)15-20-36-28(3)42(59)53-37(48(65)66)21-22-40(58)56(8)32(7)46(63)51-31(6)45(62)54-38(24-34-16-18-35(57)19-17-34)47(64)55-41(49(67)68)29(4)43(60)50-30(5)44(61)52-36/h10-20,23,27-31,36-39,41,57H,7,21-22,24-25H2,1-6,8-9H3,(H,50,60)(H,51,63)(H,52,61)(H,53,59)(H,54,62)(H,55,64)(H,65,66)(H,67,68)/b20-15+,26-23+/t27-,28-,29-,30-,31+,36-,37+,38-,39-,41+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3453023, "pref_name": "3-CARBOXAMIDO-8-CHLORO-2-(4-METHYLPIPERAZIN-1-YL)-4-OXO-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE", "inchikey": "VFPSUSADAFJRBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN5O2S/c1-20-4-6-21(7-5-20)14-12(13(18)23)15(24)22-10-3-2-9(17)8-11(10)25-16(22)19-14/h2-3,8H,4-7H2,1H3,(H2,18,23)", "smiles": "CN1CCN(CC1)C2=C(C(=O)N)C(=O)N3C(=N2)Sc4cc(Cl)ccc34"}, {"compound_id": 3254128, "pref_name": "BETA-SELINENE", "inchikey": "YOVSPTNQHMDJAG-QLFBSQMISA-N", "inchi": "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)C"}, {"compound_id": 3454439, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-2-CYCLOHEXYLIDENEACETAMIDE", "inchikey": "URESTCSQSGIXCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2O/c1-12(13-7-9-15(18)10-8-13)20-17(21)16(11-19)14-5-3-2-4-6-14/h7-10,12H,2-6H2,1H3,(H,20,21)", "smiles": "CC(NC(=O)C(=C1CCCCC1)C#N)c2ccc(Cl)cc2"}, {"compound_id": 3232947, "pref_name": "1,3-BENZENEDISULFONIC ACID, 4-AMINO-", "inchikey": "IMUUNYPYNWXUBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO6S2/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)", "smiles": "Nc1ccc(cc1S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3219723, "pref_name": "2,3-DIMETHYLANISOLE", "inchikey": "BLMBNEVGYRXFNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-7-5-4-6-9(10-3)8(7)2/h4-6H,1-3H3", "smiles": "COc1cccc(C)c1C"}, {"compound_id": 3429615, "pref_name": "(2R,3R,4S,5R)-2-(6-(4-FLUOROBENZYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "VTIXNKKIYJGASE-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H18FN5O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(F)cc4)ncnc23"}, {"compound_id": 3225432, "pref_name": "N'-[3-(DIMETHYLAMINO)PROPYL]-N,N-DIMETHYLPROPANE-1,3-DIAMINE", "inchikey": "BXYVQNNEFZOBOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H25N3/c1-12(2)9-5-7-11-8-6-10-13(3)4/h11H,5-10H2,1-4H3", "smiles": "CN(C)CCCNCCCN(C)C"}, {"compound_id": 2324550, "pref_name": "HYDROXYNORKETAMINE, (2R,6R)-, HYDROCHLORIDE", "inchikey": "ZQJVHBJDLMIKJK-MHDYBILJSA-N", "inchi": "InChI=1S/C12H14ClNO2.ClH/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16;/h1-2,4-5,10,15H,3,6-7,14H2;1H/t10-,12-;/m1./s1", "smiles": "Cl.N[C@@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O"}, {"compound_id": 3195549, "pref_name": "GLYCERYL-1,3-DINITRATE", "inchikey": "ASIGVDLTBLZXNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2", "smiles": "OC(CO[N+]([O-])=O)CO[N+]([O-])=O"}, {"compound_id": 3452477, "pref_name": "N-BENZYL-6-METHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "IIXBXLFLNINSDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5/c1-14-22-18(20-12-15-8-4-2-5-9-15)17-13-21-24(19(17)23-14)16-10-6-3-7-11-16/h2-11,13H,12H2,1H3,(H,20,22,23)", "smiles": "Cc1nc(NCc2ccccc2)c3cnn(c4ccccc4)c3n1"}, {"compound_id": 3233289, "pref_name": "[1R-(1A,2\u00df,4\u00df,5A,6A)]-5,7,7-TRIMETHYL-3-OXATRICYCLO[4.1.1.02,4]OCTANE", "inchikey": "GTLIZHGJEKYQFS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-5-6-4-7(10(6,2)3)9-8(5)11-9/h5-9H,4H2,1-3H3", "smiles": "O1C2C1C3CC(C2C)C3(C)C"}, {"compound_id": 3247851, "pref_name": "2-(4-FLUOROPHENYL)PROPIONONITRILE", "inchikey": "JPTHCYFZRSLQMW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8FN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3", "smiles": "N#CC(C1=CC=C(F)C=C1)C"}, {"compound_id": 3212639, "pref_name": "4-CHLORO-4'-ETHYLBUTYROPHENONE", "inchikey": "PTKKOYFXSPTUGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO/c1-2-10-5-7-11(8-6-10)12(14)4-3-9-13/h5-8H,2-4,9H2,1H3", "smiles": "CCc1ccc(cc1)C(=O)CCCCl"}, {"compound_id": 2319085, "pref_name": "CARTEOLOL", "inchikey": "LWAFSWPYPHEXKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)", "smiles": "CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2"}, {"compound_id": 3212378, "pref_name": "1,3,5-TRIAZINE-2,4-DIAMINE, 6-BUTYL-", "inchikey": "FMKJZXVUCJWIIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N5/c1-2-3-4-5-10-6(8)12-7(9)11-5/h2-4H2,1H3,(H4,8,9,10,11,12)", "smiles": "CCCCc1nc(N)nc(N)n1"}, {"compound_id": 3212038, "pref_name": "DALBINOL", "inchikey": "MYQAATJJIDGOMQ-UHFFFAOYSA-N", "smiles": "COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO)O)OC"}, {"compound_id": 3256588, "pref_name": "DHURRIN", "inchikey": "NVLTYOJHPBMILU-YOVYLDAJSA-N", "inchi": "InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1", "smiles": "OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3208292, "pref_name": "BENZONITRILE, 4-ISOCYANATO-", "inchikey": "TVSXDZNUTPLDKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H", "smiles": "O=C=Nc1ccc(cc1)C#N"}, {"compound_id": 3453258, "pref_name": "N-(4-CHLORO-2-METHYLPHENYL)-2-((6-CHLOROPYRIDIN-3-YL)METHOXY)BENZAMIDE", "inchikey": "RPWSCFAZIGROAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16Cl2N2O2/c1-13-10-15(21)7-8-17(13)24-20(25)16-4-2-3-5-18(16)26-12-14-6-9-19(22)23-11-14/h2-11H,12H2,1H3,(H,24,25)", "smiles": "Cc1cc(Cl)ccc1NC(=O)c2ccccc2OCc3ccc(Cl)nc3"}, {"compound_id": 3252376, "pref_name": "PHENETHYLCUMENE", "inchikey": "WOPCYTAIGVBCKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H20/c1-14(2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3", "smiles": "C=1C=CC(=CC1)CCC=2C=CC=CC2C(C)C"}, {"compound_id": 3227220, "pref_name": "NIFLUMIC ACID MET 35 -453", "inchikey": "HHIQPOJVODUBSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3O6/c1-11(27)26(13-5-2-4-12(10-13)20(21,22)23)17-14(6-3-9-24-17)18(30)25-15(19(31)32)7-8-16(28)29/h2-6,9-10,15H,7-8H2,1H3,(H,25,30)(H,28,29)(H,31,32)", "smiles": "FC(F)(c1cc(N(C(C)=O)c2ncccc2C(NC(CCC(O)=O)C(O)=O)=O)ccc1)F"}, {"compound_id": 3237032, "pref_name": "COPPER(II) HYDROXIDE SULFATE", "inchikey": "YSSBJODGIYRAMI-IAGOWNOFSA-N", "inchi": "InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2/t16-,17-/m1/s1", "smiles": "O[C@@H]1CCCC[C@H]1N1CCC(CC1)C1=CC=CC=C1"}, {"compound_id": 3229907, "pref_name": "N(6),N(6)-DIMETHYLADENINE", "inchikey": "BVIAOQMSVZHOJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)", "smiles": "CN(C)c1ncnc2c1[nH]cn2"}, {"compound_id": 3240834, "pref_name": "CETRARIC ACID", "inchikey": "SPLUKWYWJOQKMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O9/c1-4-27-7-11-15(23)14(19(24)25)9(3)16-18(11)29-20(26)13-8(2)5-12(22)10(6-21)17(13)28-16/h5-6,22-23H,4,7H2,1-3H3,(H,24,25)", "smiles": "CCOCc1c2OC(=O)c3c(Oc2c(C)c(C(=O)O)c1O)c(C=O)c(O)cc3C"}, {"compound_id": 3211387, "pref_name": "PHENYLDITOLYLMETHANE", "inchikey": "FXEMFMZCJUUOPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20/c1-16-10-6-8-14-19(16)21(18-12-4-3-5-13-18)20-15-9-7-11-17(20)2/h3-15,21H,1-2H3", "smiles": "Cc1ccccc1C(c1ccccc1)c1ccccc1C"}, {"compound_id": 3441172, "pref_name": "2-(3-NITROPHENYL)CHROMAN-4-ONE", "inchikey": "HMHLDZDEZCGZRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO4/c17-13-9-15(20-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)16(18)19/h1-8,15H,9H2", "smiles": "[O-][N+](=O)c1cccc(c1)C2CC(=O)c3ccccc3O2"}, {"compound_id": 3444020, "pref_name": "3-TERT-BUTYL 5-METHYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "MMRKDIJEBXWECN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN3O4/c1-8-11-22-15(16(20)23-11)14-12(17(24)26-7)9(2)21-10(3)13(14)18(25)27-19(4,5)6/h14,21H,8H2,1-7H3,(H,22,23)", "smiles": "CCc1nc(Cl)c([nH]1)C2C(=C(C)NC(=C2C(=O)OC(C)(C)C)C)C(=O)OC"}, {"compound_id": 3231905, "pref_name": "O,O'-(4,4'-DIAMINOBIPHENYL-3,3'-YLENE)DI(GLYCOLLIC ACID)", "inchikey": "UJJIPRCLIYLSHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O6/c17-11-3-1-9(5-13(11)23-7-15(19)20)10-2-4-12(18)14(6-10)24-8-16(21)22/h1-6H,7-8,17-18H2,(H,19,20)(H,21,22)", "smiles": "Nc1c(OCC(=O)O)cc(cc1)c1cc(OCC(=O)O)c(N)cc1"}, {"compound_id": 3222821, "pref_name": "1-[(2-METHYL-1H-INDOL-4-YL)OXY]-3-[(PROPAN-2-YL)AMINO]PROPAN-2-OL", "inchikey": "NXWGWUVGUSFQJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O2/c1-10(2)16-8-12(18)9-19-15-6-4-5-14-13(15)7-11(3)17-14/h4-7,10,12,16-18H,8-9H2,1-3H3", "smiles": "CC(C)NCC(O)COc1cccc2[nH]c(C)cc12"}, {"compound_id": 3232678, "pref_name": "HALOXYFOP(-P) DE-535 PYRIDINOL", "inchikey": "AJPOOWWMZOPUCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)", "smiles": "Oc1ncc(cc1Cl)C(F)(F)F"}, {"compound_id": 3217823, "pref_name": "BENZOIC ACID, 2-CHLORO-4-(METHYLSULFONYL)-3-[(2,2,2-TRIFLUOROETHOXY)METHYL]-", "inchikey": "YGMJOCQCLVNPOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClF3O5S/c1-21(18,19)8-3-2-6(10(16)17)9(12)7(8)4-20-5-11(13,14)15/h2-3H,4-5H2,1H3,(H,16,17)", "smiles": "CS(=O)(=O)c1ccc(C(O)=O)c(Cl)c1COCC(F)(F)F"}, {"compound_id": 3437826, "pref_name": "2-[(4'-OXO-3'-CHLORO-2'-{O-CHLOROPHENYL}-AZETIDIN-1'-YLAMINO)-METHYL]-3-[N-ISONICOTINAMIDE-YL]-QUINAZOLINE-4-ONE", "inchikey": "BMVXOLPUSUSDGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18Cl2N6O3/c25-17-7-3-1-5-15(17)21-20(26)24(35)32(21)28-13-19-29-18-8-4-2-6-16(18)23(34)31(19)30-22(33)14-9-11-27-12-10-14/h1-12,20-21,28H,13H2,(H,30,33)", "smiles": "ClC1C(N(NCC2=Nc3ccccc3C(=O)N2NC(=O)c4ccncc4)C1=O)c5ccccc5Cl"}, {"compound_id": 3446514, "pref_name": "SIMMONDSIN 2'-FERULATE", "inchikey": "GWXJMPVVJCHQIB-IPYUFBMVSA-N", "inchi": "InChI=1S/C26H33NO12/c1-34-17-10-13(4-6-15(17)29)5-7-20(30)39-25-23(33)22(32)19(12-28)38-26(25)37-16-11-18(35-2)24(36-3)21(31)14(16)8-9-27/h4-8,10,16,18-19,21-26,28-29,31-33H,11-12H2,1-3H3/b7-5-,14-8+/t16-,18+,19+,21+,22+,23-,24+,25+,26+/m1/s1", "smiles": "CO[C@H]1C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)\\C=C/c3ccc(O)c(OC)c3)\\C(=C/C#N)\\[C@H](O)[C@H]1OC"}, {"compound_id": 3427001, "pref_name": "(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-BIS(ACETYLOXY)-15-{[(2R,3S)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}-2-HYDROXY-3-PHENYLPROPANOYL]OXY}-1,11-DIHYDROXY-9-METHOXY-10,14,17,17-TETRAMETHYL-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "HLDQCDPOAKEOJQ-VLOJTDBXSA-N", "inchi": "InChI=1S/C46H59NO15/c1-24-29(59-40(53)34(50)33(27-17-13-11-14-18-27)47-41(54)62-42(4,5)6)22-46(55)38(60-39(52)28-19-15-12-16-20-28)36-44(9,37(51)35(58-25(2)48)32(24)43(46,7)8)30(56-10)21-31-45(36,23-57-31)61-26(3)49/h11-20,29-31,33-38,50-51,55H,21-23H2,1-10H3,(H,47,54)/t29-,30-,31+,33-,34+,35+,36-,37-,38-,44+,45-,46+/m0/s1", "smiles": "CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](OC(=O)C)[C@H](O)[C@]13C)C5(C)C)C"}, {"compound_id": 3251587, "pref_name": "2-HYDROXYAMINO-1-METHYL-6-PHENYLIMIDAZO(4,5-B)PYRIDINE", "inchikey": "DCVWQAGUQFBCTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4O/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-18/h2-8,18H,1H3,(H,14,15,16)", "smiles": "CN1C(NO)=NC2=C1C=C(C=N2)C1=CC=CC=C1"}, {"compound_id": 3218193, "pref_name": "1,3-DIMETHYL-9H-XANTHENE", "inchikey": "VFZSMNNOWFIOPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O/c1-10-7-11(2)13-9-12-5-3-4-6-14(12)16-15(13)8-10/h3-8H,9H2,1-2H3", "smiles": "Cc1cc2c(Cc3c(O2)cccc3)c(C)c1"}, {"compound_id": 3445217, "pref_name": "METHYL 12-(P-METHYLPHENYL)-AMINO-13-NITRO-7-OXO DEHYDRODEISOPROPYLABIETATE", "inchikey": "WCLHTKVALBUQJO-QLBJFCOMSA-N", "inchi": "InChI=1S/C25H28N2O5/c1-15-6-8-16(9-7-15)26-19-13-18-17(12-20(19)27(30)31)21(28)14-22-24(18,2)10-5-11-25(22,3)23(29)32-4/h6-9,12-13,22,26H,5,10-11,14H2,1-4H3/t22-,24-,25-/m1/s1", "smiles": "COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC(=O)c3cc(c(Nc4ccc(C)cc4)cc23)[N+](=O)[O-]"}, {"compound_id": 3454280, "pref_name": "1-PALMITOYL-2-(3-TRANS)-HEXADECENOYL-SN-GLYCERO-3-PHOSPHOGLYCEROL", "inchikey": "BIABMEZBCHDPBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3252302, "pref_name": "9-CARBOXYMETHOXYMETHYLGUANINE", "inchikey": "MICNQLKUSOVNNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)", "smiles": "Nc1nc(=O)c2ncn(COCC(O)=O)c2[nH]1"}, {"compound_id": 3254885, "pref_name": "2-ETHYLHEXOATE", "inchikey": "OBETXYAYXDNJHR-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1", "smiles": "CCCCC(CC)C([O-])=O"}, {"compound_id": 3226619, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-(4-METHYLPHENYL)-", "inchikey": "NBBZFRCZVJXXHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO2/c1-12-6-8-15(9-7-12)19-18(21)16-10-13-4-2-3-5-14(13)11-17(16)20/h2-11,20H,1H3,(H,19,21)", "smiles": "Cc1ccc(NC(=O)c2cc3c(cccc3)cc2O)cc1"}, {"compound_id": 3447771, "pref_name": "(3AS,3A1R,5AR,7R,10BS)-7-METHOXY-3A,10B-DIMETHYL-1,2,3,3A,7,10B-HEXAHYDROISOBENZOFURO[7,1-FG]ISOCHROMENE-4,9(3A1H,5AH)-DIONE", "inchikey": "XFWZBMTTXLUWKW-RYECPLHJSA-N", "inchi": "InChI=1S/C17H20O5/c1-16-5-4-6-17(2)13(16)11(21-15(17)19)7-9-10(16)8-12(18)22-14(9)20-3/h7-8,11,13-14H,4-6H2,1-3H3/t11-,13-,14-,16-,17+/m1/s1", "smiles": "CO[C@@H]1OC(=O)C=C2C1=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@]2(C)[C@@H]34"}, {"compound_id": 3195616, "pref_name": "(6R-TRANS)-3-((CARBAMOYLOXY)METHYL)-8-OXO-7-(2-THIENYLACETAMIDO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "YZKJQBUBQFJLMF-ZWNOBZJWSA-N", "inchi": "InChI=1S/C15H15N3O6S2/c16-15(23)24-5-7-6-26-13-10(12(20)18(13)11(7)14(21)22)17-9(19)4-8-2-1-3-25-8/h1-3,10,13H,4-6H2,(H2,16,23)(H,17,19)(H,21,22)/t10-,13+/m0/s1", "smiles": "NC(=O)OCC1=C(N2C(SC1)C(NC(=O)Cc1cccs1)C2=O)C(=O)O"}, {"compound_id": 3193742, "pref_name": "3-(4-METHYL-1H-IMIDAZOL-1-YL)-5-(TRIFLUOROMETHYL)ANILINE", "inchikey": "WWTGXYAJVXKEKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3", "smiles": "Cc1cn(cn1)-c1cc(N)cc(c1)C(F)(F)F"}, {"compound_id": 3454077, "pref_name": "N'-ETHOXY-N-(4-ETHOXYPHENYL)FORMIMIDAMIDE", "inchikey": "VBPVVVRFNAIKAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O2/c1-3-14-11-7-5-10(6-8-11)12-9-13-15-4-2/h5-9H,3-4H2,1-2H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1ccc(OCC)cc1"}, {"compound_id": 3241872, "pref_name": "5-((DIMETHYLAMINO)METHYL)-2-FURANMETHANOL", "inchikey": "BQRQOLQFLNSWNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO2/c1-9(2)5-7-3-4-8(6-10)11-7/h3-4,10H,5-6H2,1-2H3", "smiles": "CN(C)Cc1ccc(CO)o1"}, {"compound_id": 3201352, "pref_name": "1-FLUOROPENTANE", "inchikey": "OEPRBXUJOQLYID-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11F/c1-2-3-4-5-6/h2-5H2,1H3", "smiles": "FCCCCC"}, {"compound_id": 3445567, "pref_name": "4-FLUORO-N-PHENETHYLBENZOTHIOAMIDE", "inchikey": "HOHNQUIUMJCSHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14FNS/c16-14-8-6-13(7-9-14)15(18)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)", "smiles": "Fc1ccc(cc1)C(=S)NCCc2ccccc2"}, {"compound_id": 3257341, "pref_name": "BENZOIC ACID, 4-(1,1-DIMETHYLETHYL)-, HYDRAZIDE", "inchikey": "XYUFQWDLRLHUPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-11(2,3)9-6-4-8(5-7-9)10(14)13-12/h4-7H,12H2,1-3H3,(H,13,14)", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)NN"}, {"compound_id": 3235818, "pref_name": "2-HYDROXYETHYL ISOPROPYL MALEATE", "inchikey": "HTZHJLUKEIMVLC-ARJAWSKDSA-N", "inchi": "InChI=1/C9H14O5/c1-7(2)14-9(12)4-3-8(11)13-6-5-10/h3-4,7,10H,5-6H2,1-2H3", "smiles": "O=C(OCCO)C=CC(=O)OC(C)C"}, {"compound_id": 3223939, "pref_name": "GOSERELIN ACETATE", "inchikey": "BLCLNMBMMGCOAS-URPVMXJPSA-N", "inchi": "InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1", "smiles": "CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O;CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O"}, {"compound_id": 3444110, "pref_name": "CIS-(E)-2-(3-(2,4-DICHLOROPHENOXY)-2-(3-HYDROXY-4-METHOXYPHENYL)-4-OXOAZETIDIN-1-YL)-5-(2-(5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)VINYL)-6,7-DIHYDRO-7,7-DIMETHYLBENZO[B]THIOPHENE-3-CARBONITRILE", "inchikey": "DONCCDICZIADJV-CNEDMFOHSA-N", "inchi": "InChI=1S/C39H31Cl3N4O4S/c1-21-26(36(42)46(44-21)25-8-6-5-7-9-25)13-10-22-16-27-28(20-43)38(51-35(27)39(2,3)19-22)45-33(23-11-14-32(49-4)30(47)17-23)34(37(45)48)50-31-15-12-24(40)18-29(31)41/h5-18,33-34,47H,19H2,1-4H3/b13-10+/t33-,34+/m1/s1", "smiles": "COc1ccc(cc1O)[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c4sc5c(C=C(CC5(C)C)\\C=C\\c6c(C)nn(c6Cl)c7ccccc7)c4C#N"}, {"compound_id": 3427969, "pref_name": "(2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(AMINOMETHYL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "SRBPVSSBBJGNEB-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H14IN5O3/c12-4-2-17(10-6(4)9(14)15-3-16-10)11-8(19)7(18)5(1-13)20-11/h2-3,5,7-8,11,18-19H,1,13H2,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1", "smiles": "NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23"}, {"compound_id": 3251503, "pref_name": "5-HYDROXY-N-PROPYL-N-[2-(2,4,6-TRICHLOROPHENOXY)ETHYL]-1H-IMIDAZOLE-1-CARBOXAMIDE", "inchikey": "UYINZFVHZKRNQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16Cl3N3O3/c1-2-3-20(15(23)21-9-19-8-13(21)22)4-5-24-14-11(17)6-10(16)7-12(14)18/h6-9,22H,2-5H2,1H3", "smiles": "CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=NC=C1O"}, {"compound_id": 3256968, "pref_name": "8,12-DIMETHYLTRIDEC-11-EN-6-ONE", "inchikey": "YPCQEZZZPUSVEB-UHFFFAOYNA-N", "inchi": "InChI=1S/C15H28O/c1-5-6-7-11-15(16)12-14(4)10-8-9-13(2)3/h9,14H,5-8,10-12H2,1-4H3/t14-/m0/s1", "smiles": "CCCCCC(=O)CC(C)CCC=C(C)C"}, {"compound_id": 3223363, "pref_name": "OXAZOLIDINE, 4-ETHYL-2-METHYL-2-(3-METHYLBUTYL)-", "inchikey": "QJMLZAWFWIPNOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23NO/c1-5-10-8-13-11(4,12-10)7-6-9(2)3/h9-10,12H,5-8H2,1-4H3", "smiles": "CCC1COC(C)(CCC(C)C)N1"}, {"compound_id": 3222670, "pref_name": "2-ETHYLHEXENAL", "inchikey": "PYLMCYQHBRSDND-SOFGYWHQSA-N", "inchi": "InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6+", "smiles": "CCCC=C(/CC)C=O"}, {"compound_id": 3225386, "pref_name": "LASIOCARPINE", "inchikey": "QHOZSLCIKHUPSU-LPLKQDONSA-N", "inchi": "InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-/m0/s1", "smiles": "C/C=C(/C)C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O"}, {"compound_id": 3427845, "pref_name": "4-(4-BENZYLPIPERAZIN-1-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE ", "inchikey": "MKJHGVZTPBBKML-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O/c23-18-19-15-7-4-8-16(17(15)20-18)22-11-9-21(10-12-22)13-14-5-2-1-3-6-14/h1-8H,9-13H2,(H2,19,20,23)", "smiles": "Oc1nc2c(cccc2[nH]1)N3CCN(Cc4ccccc4)CC3"}, {"compound_id": 3210048, "pref_name": "MAGNESIUM SULPHATE", "inchikey": "CSNNHWWHGAXBCP-UHFFFAOYSA-L", "inchi": "InChI=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "smiles": "[Mg++].[O-]S([O-])(=O)=O"}, {"compound_id": 3438155, "pref_name": "10-CHLORO-2-(4-CHLORO-PHENYL)-4,4A,5,6-TETRAHYDRO-2H-7-OXA-1,2-DIAZA-DIBENZO[A,C]CYCLOHEPTEN-3-ONE", "inchikey": "ACUJKOHLRZMDHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N2O2/c19-12-1-4-14(5-2-12)22-17(23)9-11-7-8-24-16-6-3-13(20)10-15(16)18(11)21-22/h1-6,10-11H,7-9H2", "smiles": "Clc1ccc(cc1)N2N=C3C(CCOc4ccc(Cl)cc34)CC2=O"}, {"compound_id": 3231618, "pref_name": "ENDO-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ISOBUTYRATE", "inchikey": "KRKIAJBQOUBNSE-MISXGVKJSA-N", "inchi": "InChI=1/C14H24O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h9-11H,6-8H2,1-5H3", "smiles": "CC(C)C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C"}, {"compound_id": 3452095, "pref_name": "3-PHENYL-1-(PHENYLSULFONYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4-AMINE", "inchikey": "RHFFFDRBSWRLQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N5O2S/c18-16-14-15(12-7-3-1-4-8-12)21-22(17(14)20-11-19-16)25(23,24)13-9-5-2-6-10-13/h1-11H,(H2,18,19,20)", "smiles": "Nc1ncnc2c1c(nn2S(=O)(=O)c3ccccc3)c4ccccc4"}, {"compound_id": 3428973, "pref_name": "2-FLUORO-9-(TETRAHYDRO-FURAN-2-YLMETHYL)-8-(3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE ", "inchikey": "DCCFJBTUMBSRGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24FN5O4/c1-27-13-7-11(8-14(28-2)17(13)29-3)9-15-23-16-18(22)24-20(21)25-19(16)26(15)10-12-5-4-6-30-12/h7-8,12H,4-6,9-10H2,1-3H3,(H2,22,24,25)", "smiles": "COc1cc(Cc2nc3c(N)nc(F)nc3n2CC4CCCO4)cc(OC)c1OC"}, {"compound_id": 3196153, "pref_name": "PERFLUOROPENTANAMIDE", "inchikey": "QNNUQHBPTQVSFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3F8NO/c6-1(7)3(8,9)5(12,13)4(10,11)2(14)15/h1H,(H2,14,15)", "smiles": "NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3207217, "pref_name": "2H-PYRAN, 3,6-DIHYDRO-2,4-DIMETHYL-6-PHENYL-", "inchikey": "KJAJQPSBQHSPCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O/c1-10-8-11(2)14-13(9-10)12-6-4-3-5-7-12/h3-7,9,11,13H,8H2,1-2H3", "smiles": "CC1CC(=CC(O1)c2ccccc2)C"}, {"compound_id": 3460465, "pref_name": "9-ISOPROPYL-N-(1H-TETRAZOL-5-YL)-9H-PURIN-6-AMINE", "inchikey": "VWCMLGYDALUJQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N9/c1-5(2)18-4-12-6-7(10-3-11-8(6)18)13-9-14-16-17-15-9/h3-5H,1-2H3,(H2,10,11,13,14,15,16,17)", "smiles": "CC(C)n1cnc2c(Nc3nnn[nH]3)ncnc12"}, {"compound_id": 2123501, "pref_name": "CLONIDINE", "inchikey": "GJSURZIOUXUGAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)", "smiles": "Clc1cccc(Cl)c1NC1=NCCN1"}, {"compound_id": 3262002, "pref_name": "A-CYCLOPROPYL-2,4-DIMETHYLBENZYL ALCOHOL", "inchikey": "OWFYESAAHVXGKO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-8-3-6-11(9(2)7-8)12(13)10-4-5-10/h3,6-7,10,12-13H,4-5H2,1-2H3", "smiles": "OC(C1=CC=C(C=C1C)C)C2CC2"}, {"compound_id": 2319844, "pref_name": "DIPHENIDOL", "inchikey": "OGAKLTJNUQRZJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2", "smiles": "OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3454132, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-(THIOCYANATOMETHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "PYSBMWDJUDOLTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N5O5S3/c1-22-9-5-10(23-2)16-12(15-9)17-13(19)18-26(20,21)11-8(3-4-25-11)6-24-7-14/h3-5H,6H2,1-2H3,(H2,15,16,17,18,19)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2CSC#N)n1"}, {"compound_id": 3247802, "pref_name": "6-DODECEN-1-OL, ACETATE, (Z)-", "inchikey": "LMNJOGUUFQYRPE-FPLPWBNLSA-N", "inchi": "InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h7-8H,3-6,9-13H2,1-2H3/b8-7-", "smiles": "CCCCCC=C/CCCCCOC(C)=O"}, {"compound_id": 3211134, "pref_name": "3-BUTEN-2-ONE, 3-METHYL-4-(2,4,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)-", "inchikey": "PBKBMLILZYXPBO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-9-6-11(3)14(12(4)7-9)8-10(2)13(5)15/h6,8,11-12,14H,7H2,1-5H3", "smiles": "CC1CC(C)=C/C(C)C1C=C(C)C(C)=O"}, {"compound_id": 3450795, "pref_name": "1-(4-CHLORO-2-FLUOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE", "inchikey": "WALQKLLVTNFKKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClFN2/c1-7-5-8(2)15(14-7)11-4-3-9(12)6-10(11)13/h3-6H,1-2H3", "smiles": "Cc1cc(C)n(n1)c2ccc(Cl)cc2F"}, {"compound_id": 3211729, "pref_name": "ZINC CYANIDE", "inchikey": "GTLDTDOJJJZVBW-UHFFFAOYSA-N", "inchi": "InChI=1/2CN.Zn/c2*1-2;/q2*-1;+2", "smiles": "[Zn+2].[C-]#N.[C-]#N"}, {"compound_id": 3217344, "pref_name": "1,4,7,10,13,16-HEXAAZACYCLOOCTADECANE", "inchikey": "RVJABZUDCPZPPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H30N6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h13-18H,1-12H2", "smiles": "C1CNCCNCCNCCNCCNCCN1"}, {"compound_id": 2318744, "pref_name": "VALNIVUDINE HYDROCHLORIDE", "inchikey": "CAHTYTZOAVUCIU-ZMQZINMSSA-N", "inchi": "InChI=1S/C27H35N3O6.ClH/c1-4-5-6-7-17-8-10-18(11-9-17)21-12-19-14-30(27(33)29-25(19)36-21)23-13-20(31)22(35-23)15-34-26(32)24(28)16(2)3;/h8-12,14,16,20,22-24,31H,4-7,13,15,28H2,1-3H3;1H/t20-,22+,23+,24-;/m0./s1", "smiles": "CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](N)C(C)C)O4)c(=O)nc3o2)cc1.Cl"}, {"compound_id": 3203677, "pref_name": "N,N-DIHEXYL-M-TOLUIDINE", "inchikey": "VPGLWSMDJGQIMD-UHFFFAOYSA-N", "inchi": "InChI=1/C19H33N/c1-4-6-8-10-15-20(16-11-9-7-5-2)19-14-12-13-18(3)17-19/h12-14,17H,4-11,15-16H2,1-3H3", "smiles": "C=1C=C(C=C(C1)C)N(CCCCCC)CCCCCC"}, {"compound_id": 3454471, "pref_name": "(E)-METHYL 3-METHOXY-2-[2-(4-METHYLCOUMARIN-7-YLOXYMETHYL)PHENYL]ACRYLATE", "inchikey": "YCNZKHBOMBXTJK-CPNJWEJPSA-N", "inchi": "InChI=1S/C22H20O6/c1-14-10-21(23)28-20-11-16(8-9-17(14)20)27-12-15-6-4-5-7-18(15)19(13-25-2)22(24)26-3/h4-11,13H,12H2,1-3H3/b19-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C(=CC(=O)Oc3c2)C"}, {"compound_id": 2125927, "pref_name": "BAZEDOXIFENE ACETATE", "inchikey": "OMZAMQFQZMUNTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N2O3.C2H4O2/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31;1-2(3)4/h6-15,20,33-34H,2-5,16-19,21H2,1H3;1H3,(H,3,4)", "smiles": "CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12"}, {"compound_id": 3442920, "pref_name": "(3-METHYL-PYRIDIN-2-YL)-NAPHTHALEN-1-YLMETHYLENE-AMINE", "inchikey": "PZSYCMPVRVNJOI-XDHOZWIPSA-N", "inchi": "InChI=1S/C17H14N2/c1-13-6-5-11-18-17(13)19-12-15-9-4-8-14-7-2-3-10-16(14)15/h2-12H,1H3/b19-12+", "smiles": "Cc1cccnc1\\N=C\\c2cccc3ccccc23"}, {"compound_id": 3231984, "pref_name": "A,\u00df,2,2,6-PENTAMETHYLCYCLOHEXYLPROPYL ACETATE", "inchikey": "URFHDVSDYWQMJU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h11-13,15H,7-10H2,1-6H3", "smiles": "O=C(OC(C)C(C)CC1C(C)CCCC1(C)C)C"}, {"compound_id": 3447363, "pref_name": "DYSOXYLUMOLIDE C", "inchikey": "RCYZADKTJDQLRC-DPEZKNQOSA-N", "inchi": "InChI=1S/C36H48O13/c1-17(2)22(38)29(40)46-24(18(3)4)30(41)48-27-23(39)25-32(5,12-10-21(37)45-16-34(25,7)43)20-9-13-33(6)26(19-11-14-44-15-19)47-31(42)28-36(33,49-28)35(20,27)8/h10-12,14-15,17-18,20,22-28,38-39,43H,9,13,16H2,1-8H3/b12-10-/t20-,22?,23-,24?,25-,26+,27-,28-,32-,33+,34-,35+,36-/m1/s1", "smiles": "CC(C)C(O)C(=O)OC(C(C)C)C(=O)O[C@@H]1[C@H](O)[C@H]2[C@](C)(O)COC(=O)\\C=C/[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]45[C@]13C)c6cocc6"}, {"compound_id": 3435894, "pref_name": "N,N'-(ETHANE-1,2-DIYL)DIMETHANESULFONAMIDE", "inchikey": "UKMPBSSSHAABOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2O4S2/c1-11(7,8)5-3-4-6-12(2,9)10/h5-6H,3-4H2,1-2H3", "smiles": "CS(=O)(=O)NCCNS(=O)(=O)C"}, {"compound_id": 3231900, "pref_name": "5-ISOBENZOFURANSULFONIC ACID, 1,3-DIHYDRO-1,3-DIOXO-", "inchikey": "VJDQIBUPTBGINF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4O6S/c9-7-5-2-1-4(15(11,12)13)3-6(5)8(10)14-7/h1-3H,(H,11,12,13)", "smiles": "OS(=O)(=O)c1cc2c(cc1)C(=O)OC2=O"}, {"compound_id": 3456276, "pref_name": "O-ETHYL O-2-ISOPROPYL-5-METHYLPHENYL PHOSPHOROCHLORIDOTHIOATE", "inchikey": "WLRWXMVWJIOLNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18ClO2PS/c1-5-14-16(13,17)15-12-8-10(4)6-7-11(12)9(2)3/h6-9H,5H2,1-4H3", "smiles": "CCOP(=S)(Cl)Oc1cc(C)ccc1C(C)C"}, {"compound_id": 3442364, "pref_name": "SODIUM METHYL(2-(2,4-DICHLOROPHENOXY)ACETOXY)(3-NITROPHENYL)METHYLPHOSPHONATE", "inchikey": "OQSZRFVTTRXUIO-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H14Cl2NO8P.Na/c1-25-28(23,24)16(10-3-2-4-12(7-10)19(21)22)27-15(20)9-26-14-6-5-11(17)8-13(14)18;/h2-8,16H,9H2,1H3,(H,23,24);/q;+1/p-1", "smiles": "[Na+].COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3235800, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-NONADECAOXANONAPENTACONTANE-1,59-DIOL", "inchikey": "ZHMUMDLGQBRJIW-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 3214894, "pref_name": "(2S,3S,4S,5R)-6-(4-ACETYLPHENOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "CXEPHEQPBJSNGZ-ZAOAHOKWSA-N", "inchi": "InChI=1S/C14H16O8/c1-6(15)7-2-4-8(5-3-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)/t9-,10-,11+,12-,14?/m0/s1", "smiles": "CC(=O)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3220170, "pref_name": "ETIFELMINE", "inchikey": "WNKCJOWTKXGERE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N/c1-2-14(13-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13,18H2,1H3", "smiles": "CCC(CN)=C(c1ccccc1)c1ccccc1"}, {"compound_id": 3223916, "pref_name": "2-PHENOXYETHYL 18-PHENYLOCTADECANOATE", "inchikey": "FZJGVNUYIJBUJK-UHFFFAOYSA-N", "inchi": "InChI=1/C32H48O3/c33-32(35-29-28-34-31-25-19-15-20-26-31)27-21-13-11-9-7-5-3-1-2-4-6-8-10-12-16-22-30-23-17-14-18-24-30/h14-15,17-20,23-26H,1-13,16,21-22,27-29H2", "smiles": "O=C(OCCOC=1C=CC=CC1)CCCCCCCCCCCCCCCCCC=2C=CC=CC2"}, {"compound_id": 3429186, "pref_name": "FENPROPIMORPH", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "inchi": "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+", "smiles": "CC(CN1C[C@@H](C)O[C@@H](C)C1)Cc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3444605, "pref_name": "4-[5-(4-TRICHLOROMETHYL-PHENYLAMINO)-[1,3,4]THIADIAZOL-2-YLSULFANYL]-BENZENESULFONYLCHLORIDE", "inchikey": "FWOQCOZRLRMCGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl4N3O2S3/c16-15(17,18)9-1-3-10(4-2-9)20-13-21-22-14(26-13)25-11-5-7-12(8-6-11)27(19,23)24/h1-8H,(H,20,21)", "smiles": "ClC(Cl)(Cl)c1ccc(Nc2nnc(Sc3ccc(cc3)S(=O)(=O)Cl)s2)cc1"}, {"compound_id": 3254462, "pref_name": "3-HYDROXY-7-ETHOXYCOURMARIN", "inchikey": "OCCRKOWLAVGGOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O4/c1-2-14-10-6-9-7(5-8(10)12)3-4-11(13)15-9/h3-6,12H,2H2,1H3", "smiles": "CCOc1cc2c(ccc(=O)o2)cc1O"}, {"compound_id": 3227105, "pref_name": "4'-METHYLVALEROPHENONE", "inchikey": "BCVCZJADTSTKNH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-3-4-5-12(13)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3", "smiles": "O=C(C1=CC=C(C=C1)C)CCCC"}, {"compound_id": 3208919, "pref_name": "6-(2,2-DICYANOVINYL)-3,4-DIHYDRO-2,2,4,7-TETRAMETHYL-N-PHENYL-2H-QUINOLINE-1-PROPYLAMINE", "inchikey": "XVNWAOFEDOSRQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N4O/c1-18-12-24-23(14-21(18)13-20(16-27)17-28)19(2)15-26(3,4)30(24)11-10-25(31)29-22-8-6-5-7-9-22/h5-9,12-14,19H,10-11,15H2,1-4H3,(H,29,31)", "smiles": "CC1CC(C)(C)N(CCC(=O)Nc2ccccc2)c3cc(C)c(C=C(C#N)C#N)cc13"}, {"compound_id": 3199227, "pref_name": "4-PIPERIDINEMETHANOL, 4-PHENYL-", "inchikey": "YXDQCHJILIFZBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c14-10-12(6-8-13-9-7-12)11-4-2-1-3-5-11/h1-5,13-14H,6-10H2", "smiles": "OCC1(CCNCC1)c1ccccc1"}, {"compound_id": 3429076, "pref_name": "2-(3-DIMETHYLAMINOMETHYL-PHENOXY)-5,6-DIMETHOXY-INDAN-1-ONE ", "inchikey": "JREZJVHKBPEZND-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO4/c1-21(2)12-13-6-5-7-15(8-13)25-19-10-14-9-17(23-3)18(24-4)11-16(14)20(19)22/h5-9,11,19H,10,12H2,1-4H3", "smiles": "COc1cc2CC(Oc3cccc(CN(C)C)c3)C(=O)c2cc1OC"}, {"compound_id": 3456241, "pref_name": "2-AMINO-6-BROMO-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "LKGLRYWAKBBONM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7BrN2O3/c11-4-1-2-6-5(3-4)8(14)7(9(12)15)10(13)16-6/h1-3H,13H2,(H2,12,15)", "smiles": "NC(=O)C1=C(N)Oc2ccc(Br)cc2C1=O"}, {"compound_id": 3259059, "pref_name": "(2,4-DIBROMOPHENOXY)ACETIC ACID", "inchikey": "LIIAWXHMVYLFGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)", "smiles": "[O-]C(=O)COc1ccc(Br)cc1Br"}, {"compound_id": 3196914, "pref_name": "4-FLUOROBENZYLIC ALCOHOL", "inchikey": "GEZMEIHVFSWOCA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7FO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2", "smiles": "FC1=CC=C(C=C1)CO"}, {"compound_id": 3431239, "pref_name": "4-(3-(3,4-DIMETHYLPHENYL)-1H-INDOL-2-YL)BENZENESULFONAMIDE", "inchikey": "HFEZALVFEKQOLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O2S/c1-14-7-8-17(13-15(14)2)21-19-5-3-4-6-20(19)24-22(21)16-9-11-18(12-10-16)27(23,25)26/h3-13,24H,1-2H3,(H2,23,25,26)", "smiles": "Cc1ccc(cc1C)c2c([nH]c3ccccc23)c4ccc(cc4)S(=O)(=O)N"}, {"compound_id": 3217046, "pref_name": "1H,1H-PERFLUOROHEXADECAN-1-OL", "inchikey": "KOOXQXFAIXTUHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H3F31O/c17-2(18,1-48)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h48H,1H2", "smiles": "OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3201743, "pref_name": "2,2',4,4',5-PENTABROMODIPHENYL ETHER (BDE 99)", "inchikey": "WHPVYXDFIXRKLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H", "smiles": "Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1"}, {"compound_id": 3219118, "pref_name": "N-(4-METHOXYPHENYL)FORMAMIDE", "inchikey": "SXEVZVMJNXOXIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-6H,1H3,(H,9,10)", "smiles": "COc1ccc(NC=O)cc1"}, {"compound_id": 3216376, "pref_name": "3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECANOYL CHLORIDE", "inchikey": "FMAZHALGIPCISB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H2ClF17O/c11-2(29)1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h1H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(Cl)=O"}, {"compound_id": 2126773, "pref_name": "FOSBRETABULIN TROMETHAMINE", "inchikey": "FIDMEHCRMLKKPZ-YSMBQZINSA-N", "inchi": "InChI=1S/C18H21O8P.C4H11NO3/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;5-4(1-6,2-7)3-8/h5-11H,1-4H3,(H2,19,20,21);6-8H,1-3,5H2/b6-5-;", "smiles": "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O.NC(CO)(CO)CO"}, {"compound_id": 3444256, "pref_name": "4,6-BIS(M-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL PHENYLCARBAMODITHIOATE", "inchikey": "JSCVEEAVZPHBGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N6S2/c1-16-8-6-12-19(14-16)25-21-28-22(26-20-13-7-9-17(2)15-20)30-23(29-21)32-24(31)27-18-10-4-3-5-11-18/h3-15H,1-2H3,(H,27,31)(H2,25,26,28,29,30)", "smiles": "Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc4ccccc4)n2)c1"}, {"compound_id": 3253959, "pref_name": "[D-LEU1,DMADDA5]MC-LR", "inchikey": "ZHYBUNDBGXRGAL-NEFNCPLOSA-N", "inchi": "InChI=1S/C51H78N10O12/c1-27(2)23-38-47(68)59-39(24-28(3)4)48(69)60-42(50(72)73)32(8)44(65)56-36(17-14-22-54-51(52)53)46(67)55-35(19-18-29(5)25-30(6)40(62)26-34-15-12-11-13-16-34)31(7)43(64)57-37(49(70)71)20-21-41(63)61(10)33(9)45(66)58-38/h11-13,15-16,18-19,25,27-28,30-32,35-40,42,62H,9,14,17,20-24,26H2,1-8,10H3,(H,55,67)(H,56,65)(H,57,64)(H,58,66)(H,59,68)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b19-18+,29-25+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@@H](O)Cc1ccccc1"}, {"compound_id": 3259786, "pref_name": "4H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 6-NITRO-4-OXO-, ETHYL ESTER", "inchikey": "RWGUGNHDBXRLSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO6/c1-2-18-12(15)11-6-9(14)8-5-7(13(16)17)3-4-10(8)19-11/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1cc(=O)c2cc(ccc2o1)[N+](=O)[O-]"}, {"compound_id": 3199950, "pref_name": "BENZYL L-LEUCINATE", "inchikey": "MBRRYUQWSOODEO-LBPRGKRZSA-N", "inchi": "InChI=1/C13H19NO2/c1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3", "smiles": "CC(C)C[C@H](N)C(=O)OCc1ccccc1"}, {"compound_id": 3123046, "pref_name": "MAX-10181", "inchikey": "PTGUEPRQUFAZLN-UHFFFAOYSA-N", "inchi": 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"3-(4-ETHOXYPHENYL)-1-(FURAN-2-YL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "PQTBEQKGXULZBZ-CBYWCKDCSA-N", "inchi": "InChI=1S/C24H28N2O8/c1-5-30-15-10-8-14(9-11-15)25-17(27)13-16(26(23(25)28)18-7-6-12-31-18)19-20(29-4)21-22(32-19)34-24(2,3)33-21/h6-12,16,19-22H,5,13H2,1-4H3/t16?,19-,20+,21-,22-/m1/s1", "smiles": "CCOc1ccc(cc1)N2C(=O)CC([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)N(C2=O)c5occc5"}, {"compound_id": 2319848, "pref_name": "ETAFEDRINE", "inchikey": "IRVLBORJKFZWMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3", "smiles": "CCN(C)C(C)C(O)c1ccccc1"}, {"compound_id": 3459699, "pref_name": "N'-(4-FLUOROBENZYLIDENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "XYGCTBRLRQKXEC-RPPGKUMJSA-N", "inchi": "InChI=1S/C20H14F4N4O/c21-15-8-6-13(7-9-15)12-26-28-19(29)17-5-2-10-25-18(17)27-16-4-1-3-14(11-16)20(22,23)24/h1-12H,(H,25,27)(H,28,29)/b26-12+", "smiles": "Fc1ccc(\\C=N\\NC(=O)c2cccnc2Nc3cccc(c3)C(F)(F)F)cc1"}, {"compound_id": 3226021, "pref_name": "5,10,15,20,25,30,35,40-OCTAOXATETRATETRACONTANE-1,44-DIYL DIACRYLATE", "inchikey": "XIRCRPNSIVRMQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H78O12/c1-3-41(43)53-39-21-19-37-51-35-17-15-33-49-31-13-11-29-47-27-9-7-25-45-23-5-6-24-46-26-8-10-28-48-30-12-14-32-50-34-16-18-36-52-38-20-22-40-54-42(44)4-2/h3-4H,1-2,5-40H2", "smiles": "C=CC(=O)OCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOC(=O)C=C"}, {"compound_id": 3200260, "pref_name": "GAMBIEROL", "inchikey": "GKLILONDTZZKRF-IDJCTBPMSA-N", "inchi": 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2-[[[4-[(ACETYLAMINO)SULFONYL]PHENYL]AMINO]CARBONYL]-", "inchikey": "SNWQKAWITMVCQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22)", "smiles": "CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1"}, {"compound_id": 3234136, "pref_name": "1,1,2,3,4,5,6-HEPTACHLOROCYCLOHEXANE", "inchikey": "DWMMFAQCEHVJPE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5Cl7/c7-1-2(8)4(10)6(12,13)5(11)3(1)9/h1-5H", "smiles": "ClC1C(Cl)C(Cl)C(Cl)(Cl)C(Cl)C1Cl"}, {"compound_id": 3237449, "pref_name": "FRENTIZOLE", "inchikey": "JHBWYQRKOUBPCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O2S/c1-20-11-7-8-12-13(9-11)21-15(17-12)18-14(19)16-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)", "smiles": "COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1"}, {"compound_id": 3248205, "pref_name": "1-(1-ETHOXYETHOXY)HEXANE.", "inchikey": "YJYLJPSYBMNHTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c1-4-6-7-8-9-12-10(3)11-5-2/h10H,4-9H2,1-3H3", "smiles": 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"InChI=1S/C67H136O28/c1-2-3-4-5-6-7-8-9-10-11-12-14-69-16-18-71-20-22-73-24-26-75-28-30-77-32-34-79-36-38-81-40-42-83-44-46-85-48-50-87-52-54-89-56-58-91-60-62-93-64-66-95-67-65-94-63-61-92-59-57-90-55-53-88-51-49-86-47-45-84-43-41-82-39-37-80-35-33-78-31-29-76-27-25-74-23-21-72-19-17-70-15-13-68/h68H,2-67H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3208887, "pref_name": "C14 ALCOHOL, 4 EO, 5 PO", "inchikey": "WPMAWNLZFWNCNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H76O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-42-28-33(2)44-30-35(4)46-32-37(6)47-31-36(5)45-29-34(3)43-27-26-41-25-24-40-23-22-39-21-19-38/h33-38H,7-32H2,1-6H3", "smiles": "CCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3254621, "pref_name": "3-HYDROXY-6-METHOXYFLAVONE", "inchikey": "OGURJSOPVFCIOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-11-7-8-13-12(9-11)14(17)15(18)16(20-13)10-5-3-2-4-6-10/h2-9,18H,1H3", "smiles": "COc1ccc2c(c1)c(=O)c(c(c1ccccc1)o2)O"}, {"compound_id": 3432015, "pref_name": "2-(PYRIDIN-2-YL)ISOINDOLINE-1,3-DIONE ", "inchikey": "NHDHNZXQMPZJDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N2O2/c16-12-9-5-1-2-6-10(9)13(17)15(12)11-7-3-4-8-14-11/h1-8H", "smiles": "O=C1N(C(=O)c2ccccc12)c3ccccn3"}, {"compound_id": 3433309, "pref_name": "5-AMINO-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-7-(4-(TRIFLUOROMETHOXY)PHENYL)-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "JBOJTGOMHNXIHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClF3N6O3/c22-16-6-1-12(10-28-16)11-29-7-8-30-19(27)15(9-26)17(18(20(29)30)31(32)33)13-2-4-14(5-3-13)34-21(23,24)25/h1-6,10,17H,7-8,11,27H2", "smiles": "NC1=C(C#N)C(C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])c4ccc(OC(F)(F)F)cc4"}, {"compound_id": 3437096, "pref_name": "(S)-2-(N-(4-(2-ACETAMIDO-3-OXO-3-(PENTYLAMINO)PROPYL)PHENYL)-1-CARBOXYFORMAMIDO)BENZOIC ACID", "inchikey": "XNRMCTLEAQZDHZ-FQEVSTJZSA-N", "inchi": "InChI=1S/C25H29N3O7/c1-3-4-7-14-26-22(30)20(27-16(2)29)15-17-10-12-18(13-11-17)28(23(31)25(34)35)21-9-6-5-8-19(21)24(32)33/h5-6,8-13,20H,3-4,7,14-15H2,1-2H3,(H,26,30)(H,27,29)(H,32,33)(H,34,35)/t20-/m0/s1", "smiles": "CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(=O)O)c2ccccc2C(=O)O)NC(=O)C"}, {"compound_id": 3433649, "pref_name": "DECANAL", "inchikey": "KSMVZQYAVGTKIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3", "smiles": "CCCCCCCCCC=O"}, {"compound_id": 3233775, "pref_name": "TRANS-1,4-BIS(IODOMETHYL)CYCLOHEXANE", "inchikey": "CADHELUGADNHSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14I2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-6H2", "smiles": "ICC1CCC(CI)CC1"}, {"compound_id": 3250234, "pref_name": "1-PENTANOL, 5-CHLORO-", "inchikey": "DCBJCKDOZLTTDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11ClO/c6-4-2-1-3-5-7/h7H,1-5H2", "smiles": "OCCCCCCl"}, {"compound_id": 3444578, "pref_name": "N-GAMMA-CHLOROACETYL-L-ORNITHINE", "inchikey": "YOHUBSGWLQBGKD-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H13ClN2O3/c8-4-6(11)10-3-1-2-5(9)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m0/s1", "smiles": "N[C@@H](CCCNC(=O)CCl)C(=O)O"}, {"compound_id": 3234712, "pref_name": "2-[[4-(DIETHYLAMINO)PHENYL]AZO]-6-METHOXY-3-METHYLBENZOTHIAZOLIUM CHLORIDE", "inchikey": "HNEVJTVTQAVNAM-UHFFFAOYSA-M", "inchi": "InChI=1/C19H23N4OS.ClH/c1-5-23(6-2)15-9-7-14(8-10-15)20-21-19-22(3)17-12-11-16(24-4)13-18(17)25-19;/h7-13H,5-6H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].N(=NC=1SC=2C=C(OC)C=CC2[N+]1C)C3=CC=C(C=C3)N(CC)CC"}, {"compound_id": 3450826, "pref_name": "ISOPROPYL 2-CHLORO-5-(3-OXO-4,5,6,7-TETRAHYDROBENZO[D]ISOTHIAZOL-2(3H)-YL)BENZOATE", "inchikey": "MGZUNFFRAHNOGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO3S/c1-10(2)22-17(21)13-9-11(7-8-14(13)18)19-16(20)12-5-3-4-6-15(12)23-19/h7-10H,3-6H2,1-2H3", "smiles": "CC(C)OC(=O)c1cc(ccc1Cl)N2SC3=C(CCCC3)C2=O"}, {"compound_id": 3447612, "pref_name": "4-(2-CYCIOHEXYLETHYL)-5,5-DIMETHYL-FURAN-2(5H)-ONE", "inchikey": "RYQGGPCEOMJOIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-14(2)12(10-13(15)16-14)9-8-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3", "smiles": "CC1(C)OC(=O)C=C1CCC2CCCCC2"}, {"compound_id": 3434191, "pref_name": "3-((4-IODO-3-METHYL-1-(2,2,2-TRIFLUOROETHYL)-1H-PYRAZOL-5-YL)METHYLTHIO)-5,5-DIMETHYL-4,5-DIHYDROISOXAZOLE", "inchikey": "WNRXAIMNYQGYOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15F3IN3OS/c1-7-10(16)8(19(17-7)6-12(13,14)15)5-21-9-4-11(2,3)20-18-9/h4-6H2,1-3H3", "smiles": "Cc1nn(CC(F)(F)F)c(CSC2=NOC(C)(C)C2)c1I"}, {"compound_id": 3247743, "pref_name": "7-CHLORO-5-CYCLOHEXYL-1,3-DIHYDRO-1-METHYL-2H-1,4-BENZODIAZEPIN-2-ONE", "inchikey": "WOWMEMNXULCAKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3", "smiles": "CN1c2c(cc(Cl)cc2)C(=NCC1=O)C1CCCCC1"}, {"compound_id": 3217687, "pref_name": "1,3-CYCLOHEXANEDIMETHANAMINE", "inchikey": "QLBRROYTTDFLDX-OCAPTIKFSA-P", "inchi": "InChI=1S/C8H18N2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6,9-10H2/p+2/t7-,8+", "smiles": "[NH3+]C[C@H]1CCC[C@@H](C[NH3+])C1"}, {"compound_id": 3453058, "pref_name": "2-(1-(4-(4-(4-METHOXYBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "RQJLGGLZYIKETE-ZOXVAVCCSA-N", "inchi": "InChI=1S/C21H21N5O2S/c1-13(24-25-21(22)29)16-6-8-17(9-7-16)26-14(2)23-19(20(26)27)12-15-4-10-18(28-3)11-5-15/h4-12H,1-3H3,(H3,22,25,29)/b19-12+,24-13+", "smiles": "COc1ccc(\\C=C/2\\N=C(C)N(C2=O)c3ccc(cc3)\\C(=N\\NC(=S)N)\\C)cc1"}, {"compound_id": 3227182, "pref_name": "2-NITRO-1-NAPHTHOL", "inchikey": "MUCCHGOWMZTLHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H", "smiles": "Oc1c2ccccc2ccc1[N+](=O)[O-]"}, {"compound_id": 3235952, "pref_name": "TAMARIXETIN", "inchikey": "FPLMIPQZHHQWHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3", "smiles": "COc1c(O)cc(cc1)c1c(O)c(=O)c2c(o1)cc(O)cc2O"}, {"compound_id": 3257075, "pref_name": "ACETORPHINE", "inchikey": "LFYBMMHFJIAKFE-PMEKXCSPSA-N", "inchi": "InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20-,23-,24-,25-,26+,27-/m1/s1", "smiles": "[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@@]11C[C@]([H])([C@](C)(O)CCC)[C@]2(OC)C=C1"}, {"compound_id": 3444375, "pref_name": "1-(2-(2-CHLOROPHENYL)-5-(PYRIDIN-4-YL)-1,3,4-OXADIAZOL-3(2H)YL)ETHANONE", "inchikey": "BSDWMNDPIHBJCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O2/c1-10(20)19-15(12-4-2-3-5-13(12)16)21-14(18-19)11-6-8-17-9-7-11/h2-9,15H,1H3", "smiles": "CC(=O)N1N=C(OC1c2ccccc2Cl)c3ccncc3"}, {"compound_id": 3232529, "pref_name": "N-BENZYL-N'-[3-(TRIMETHOXYSILYL)PROPYL]ETHYLENEDIAMINE MONOHYDROCHLORIDE", "inchikey": "HOSQZKZVJBFALN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28N2O3Si.ClH/c1-18-21(19-2,20-3)13-7-10-16-11-12-17-14-15-8-5-4-6-9-15;/h4-6,8-9,16-17H,7,10-14H2,1-3H3;1H", "smiles": "Cl.O(C)[Si](OC)(OC)CCCNCCNCC=1C=CC=CC1"}, {"compound_id": 3455479, "pref_name": "N-METHOXY-2-((5-METHYLISOXAZOL-3-YL)METHYLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "TXEDLVFEMLIZTN-MDWZMJQESA-N", "inchi": "InChI=1S/C9H10N4O3/c1-6-3-7(12-16-6)5-11-9(14)8(4-10)13-15-2/h3H,5H2,1-2H3,(H,11,14)/b13-8+", "smiles": "CO\\N=C(/C#N)\\C(=O)NCc1cc(C)on1"}, {"compound_id": 3213065, "pref_name": "BENZENEHEPTANOIC ACID, GAMMA, ZETA-DIOXO-", "inchikey": "DCNLNHPQCXZOHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O4/c14-11(7-9-13(16)17)6-8-12(15)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)", "smiles": "OC(=O)CCC(=O)CCC(=O)c1ccccc1"}, {"compound_id": 3231671, "pref_name": "SOPROMIDINE", "inchikey": "JXJRIXGXPTZOCF-SNVBAGLBSA-N", "inchi": "InChI=1S/C14H23N7S/c1-10(5-12-6-16-8-19-12)21-14(15)17-3-4-22-7-13-11(2)18-9-20-13/h6,8-10H,3-5,7H2,1-2H3,(H,16,19)(H,18,20)(H3,15,17,21)/t10-/m1/s1", "smiles": "C[C@H](Cc1[nH]cnc1)NC(N)=NCCSCc2nc[nH]c2C"}, {"compound_id": 3453980, "pref_name": "3-[(1E)-3-(3-HYDROXYFURAN-2-YL)-3-OXOPROP-1-EN-1-YL]BENZONITRILE", "inchikey": "VAXMVYWWJBUULF-SNAWJCMRSA-N", "inchi": "InChI=1S/C14H9NO3/c15-9-11-3-1-2-10(8-11)4-5-12(16)14-13(17)6-7-18-14/h1-8,17H/b5-4+", "smiles": "Oc1ccoc1C(=O)\\C=C\\c2cccc(c2)C#N"}, {"compound_id": 3435695, "pref_name": "5-(8-METHYL-3,6-DIHYDROIMIDAZO[4,5-C]PYRAZOLO[3,4-E]PYRIDAZIN-2-YL)PENTANOICACID", "inchikey": "STNJLWSKNHYZFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N6O2/c1-6-9-10-12(18-17-11(9)16-15-6)14-7(13-10)4-2-3-5-8(19)20/h2-5H2,1H3,(H,19,20)(H,13,14,18)(H,15,16,17)", "smiles": "Cc1n[nH]c2nnc3nc(CCCCC(=O)O)[nH]c3c12"}, {"compound_id": 3445568, "pref_name": "2-BIPHENYL-4-YL-N-PHENETHYL-THIOACETAMIDE", "inchikey": "BTPUYUSQWPJLAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21NS/c24-22(23-16-15-18-7-3-1-4-8-18)17-19-11-13-21(14-12-19)20-9-5-2-6-10-20/h1-14H,15-17H2,(H,23,24)", "smiles": "S=C(Cc1ccc(cc1)c2ccccc2)NCCc3ccccc3"}, {"compound_id": 3426536, "pref_name": "TRYPTAMINE", "inchikey": "APJYDQYYACXCRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2", "smiles": "NCCc1c[nH]c2ccccc12"}, {"compound_id": 3203603, "pref_name": "10H-PHENOTHIAZIN-3-OL", "inchikey": "JAMWHXUWMDVHJF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H9NOS/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10/h1-7,13-14H", "smiles": "OC1=CC=C2NC=3C=CC=CC3SC2=C1"}, {"compound_id": 3234727, "pref_name": "IN-W6725 (METHYL SACCHARIN)", "inchikey": "XCKNHXNNXXBHNF-UHFFFAOYSA-N", "smiles": "CC1=CC=CC2=C1S(=O)(=O)NC2=O"}, {"compound_id": 3440790, "pref_name": "(R)-N-[1-(4-BROMOPHENYL)ETHYL]CYCLOBUTANECARBOXAMIDE", "inchikey": "ZKVJJEODNIPOPE-SECBINFHSA-N", "inchi": "InChI=1S/C13H16BrNO/c1-9(10-5-7-12(14)8-6-10)15-13(16)11-3-2-4-11/h5-9,11H,2-4H2,1H3,(H,15,16)/t9-/m1/s1", "smiles": "C[C@@H](NC(=O)C1CCC1)c2ccc(Br)cc2"}, {"compound_id": 3429390, "pref_name": "4-PHENYL-2-(2-(TRIFLUOROMETHYL)PHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "CCHYZFFPJRKAKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12F3NO/c17-16(18,19)13-9-5-4-8-12(13)15-20-14(10-21-15)11-6-2-1-3-7-11/h1-9,14H,10H2", "smiles": "FC(F)(F)c1ccccc1C2=NC(CO2)c3ccccc3"}, {"compound_id": 3195994, "pref_name": "5-(3,4-DIHYDROXYCYCLOHEXA-1,5-DIEN-1-YL)-5-PHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "FEEKFEKCXIDMIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,11-12,18-19H,(H2,16,17,20,21)", "smiles": "c1ccc(cc1)C1(C2=CC(C(C=C2)O)O)C(=NC(=N1)O)O"}, {"compound_id": 3453457, "pref_name": "4-ALLYL-2-METHOXYPHENYL 3-(4-CHLOROPHENYL)ACRYLATE", "inchikey": "JOOSUMZCNYAIMX-XYOKQWHBSA-N", "inchi": "InChI=1S/C19H17ClO3/c1-3-4-15-7-11-17(18(13-15)22-2)23-19(21)12-8-14-5-9-16(20)10-6-14/h3,5-13H,1,4H2,2H3/b12-8+", "smiles": "COc1cc(CC=C)ccc1OC(=O)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 3255186, "pref_name": "1H-NAPHTH[2,3-F]ISOINDOLE-1,3,5,10(2H)-TETRONE, 4,11-DIAMINO-2-(3-ETHOXYPROPYL)-", "inchikey": "XWSOHSMPVBUXMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O5/c1-2-29-9-5-8-24-20(27)14-15(21(24)28)17(23)13-12(16(14)22)18(25)10-6-3-4-7-11(10)19(13)26/h3-4,6-7H,2,5,8-9,22-23H2,1H3", "smiles": "CCOCCCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O"}, {"compound_id": 3258061, "pref_name": "PROPANOIC ACID, 3-MERCAPTO-, 2-[(3-MERCAPTO-1-OXOPROPOXY)METHYL]-2-METHYL-1,3-PROPANEDIYL ESTER", "inchikey": "NNLQLBLYOHQHCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O6S3/c1-14(8-18-11(15)2-5-21,9-19-12(16)3-6-22)10-20-13(17)4-7-23/h21-23H,2-10H2,1H3", "smiles": "CC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS"}, {"compound_id": 3253985, "pref_name": "ISOBROMINDIONE", "inchikey": "QFLZIWVSQDZLNW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H9BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,13H", "smiles": "O=C1C2=CC=C(Br)C=C2C(=O)C1C=3C=CC=CC3"}, {"compound_id": 3200854, "pref_name": "FENETHAZINE [INN:DCF]", "inchikey": "PFAXACNYGZVKMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2S/c1-17(2)11-12-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-10H,11-12H2,1-2H3", "smiles": "CN(C)CCN1c2c(Sc3c1cccc3)cccc2"}, {"compound_id": 3198236, "pref_name": "2-BROMO-4-FLUOROANISOLE", "inchikey": "JIQXVIJARQLCOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrFO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3", "smiles": "COc1ccc(F)cc1Br"}, {"compound_id": 3457024, "pref_name": "N'-(1-AMINO-3H-BENZO[E]ISOINDOL-3-YLIDENE)-4-CHLOROPICOLINOHYDRAZIDE", "inchikey": "CGIHWDYIQMRCBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN5O/c19-11-7-8-21-14(9-11)18(25)24-23-17-13-6-5-10-3-1-2-4-12(10)15(13)16(20)22-17/h1-9H,(H,24,25)(H2,20,22,23)", "smiles": "NC1=N\\C(=N/NC(=O)c2cc(Cl)ccn2)\\c3ccc4ccccc4c13"}, {"compound_id": 3453495, "pref_name": "N-(2-FLUOROPHENYL)-2-(2-OXOINDOLIN-3-YLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "PGBIHLJKTOTKNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11FN4OS/c16-10-6-2-4-8-12(10)18-15(22)20-19-13-9-5-1-3-7-11(9)17-14(13)21/h1-8H,(H,17,19,21)(H2,18,20,22)", "smiles": "Fc1ccccc1NC(=S)N\\N=C\\2/C(=O)Nc3ccccc23"}, {"compound_id": 3228160, "pref_name": "POLYLYSINE HBR", "inchikey": "WBSCNDJQPKSPII-KKUMJFAQSA-N", "inchi": "InChI=1S/C18H38N6O4/c19-10-4-1-7-13(22)16(25)23-14(8-2-5-11-20)17(26)24-15(18(27)28)9-3-6-12-21/h13-15H,1-12,19-22H2,(H,23,25)(H,24,26)(H,27,28)/t13-,14-,15-/m0/s1", "smiles": "NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O"}, {"compound_id": 3443119, "pref_name": "5-METHYL-3-OXO-4-(5'-PHENYL-[1,3,4]-THIADIAZOL-2'-YL)-2-P-TOLYL-2,4-DIHYDRO-[1,2,4]-TRIAZOLE", "inchikey": "KPWHCKHAQLWTHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5OS/c1-12-8-10-15(11-9-12)23-18(24)22(13(2)21-23)17-20-19-16(25-17)14-6-4-3-5-7-14/h3-11H,1-2H3", "smiles": "CC1=NN(C(=O)N1c2nnc(s2)c3ccccc3)c4ccc(C)cc4"}, {"compound_id": 2123348, "pref_name": "CEFDINIR", "inchikey": "RTXOFQZKPXMALH-GHXIOONMSA-N", "inchi": "InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1", "smiles": "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\O)c3csc(N)n3)[C@H]2SC1"}, {"compound_id": 3442047, "pref_name": "3-((3-BUTOXYPHENYL)(HYDROXY)METHYLENE)-1-SEC-BUTYLPYRROLIDINE-2,4-DIONE", "inchikey": "SWUCUEJEIJZYHE-ZCXUNETKSA-N", "inchi": "InChI=1S/C19H25NO4/c1-4-6-10-24-15-9-7-8-14(11-15)18(22)17-16(21)12-20(19(17)23)13(3)5-2/h7-9,11,13,22H,4-6,10,12H2,1-3H3/b18-17-", "smiles": "CCCCOc1cccc(c1)\\C(=C\\2/C(=O)CN(C(C)CC)C2=O)\\O"}, {"compound_id": 3195724, "pref_name": "FENTHION SULFONE", "inchikey": "ZDHYERRNXRANLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3", "smiles": "CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)(=O)C"}, {"compound_id": 3207425, "pref_name": "7-(DIMETHYLAMINO)-4-METHOXY-1-METHYL-1,8-NAPHTHYRIDIN-2(1H)-ONE", "inchikey": "AFKJTHQMVIWPPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O2/c1-14(2)10-6-5-8-9(17-4)7-11(16)15(3)12(8)13-10/h5-7H,1-4H3", "smiles": "COc1cc(=O)n(C)c2c1ccc(n2)N(C)C"}, {"compound_id": 3459010, "pref_name": "PHENYL 4-METHYLBENZO[D]THIAZOL-2-YLCARBAMATE", "inchikey": "LZSQHBXVLFJPJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2S/c1-10-6-5-9-12-13(10)16-14(20-12)17-15(18)19-11-7-3-2-4-8-11/h2-9H,1H3,(H,16,17,18)", "smiles": "Cc1cccc2sc(NC(=O)Oc3ccccc3)nc12"}, {"compound_id": 3221190, "pref_name": "2-(3,4-DIMETHOXYPHENYL)-5-{[2-(4-HYDROXY-3-METHOXYPHENYL)ETHYL]AMINO}-2-(PROPAN-2-YL)PENTANENITRILE", "inchikey": "OGPWXYNEWNCFSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2O4/c1-18(2)25(17-26,20-8-10-22(29-3)24(16-20)31-5)12-6-13-27-14-11-19-7-9-21(28)23(15-19)30-4/h7-10,15-16,18,27-28H,6,11-14H2,1-5H3", "smiles": "COc1cc(CCNCCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)ccc1O"}, {"compound_id": 3452257, "pref_name": "1-(3-CHLORO-2-FLUOROPHENYL)-3-(2-((6,8-DIFLUOROQUINOLIN-4-YL)AMINO)ETHYL)UREA", "inchikey": "KMJBLRCDYHKYAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClF3N4O/c19-12-2-1-3-15(16(12)22)26-18(27)25-7-6-23-14-4-5-24-17-11(14)8-10(20)9-13(17)21/h1-5,8-9H,6-7H2,(H,23,24)(H2,25,26,27)", "smiles": "Fc1cc(F)c2nccc(NCCNC(=O)Nc3cccc(Cl)c3F)c2c1"}, {"compound_id": 3241708, "pref_name": "4,4-[(3,20-DIOXOPREGN-4-ENE-14,17-DIYL)DIOXY]BUTYRIC ACID", "inchikey": "VZLXYXZEJOLKSG-PQIHNAKHSA-N", "inchi": "InChI=1/C25H34O6/c1-15(26)24-12-13-25(31-30-20(24)6-7-21(28)29)19-5-4-16-14-17(27)8-10-22(16,2)18(19)9-11-23(24,25)3/h14,18-20H,4-13H2,1-3H3,(H,28,29)", "smiles": "O=C(O)CCC1OOC23CCC1(C(=O)C)C3(C)CCC4C2CCC5=CC(=O)CCC54C"}, {"compound_id": 3234255, "pref_name": "2-HEXENOIC ACID", "inchikey": "NIONDZDPPYHYKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+", "smiles": "CCC/C=C/C(=O)O"}, {"compound_id": 3242242, "pref_name": "2-[(1-PHENYL-1H-TETRAZOL-5-YL)THIO]-O-(TETRADECYLOXY)-2-(1H-1,2,4-TRIAZOL-1-YL)ACETOPHENONE", "inchikey": "VSSHSKDCYKQYKX-UHFFFAOYSA-N", "inchi": "InChI=1/C31H43N7O2S/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-40-28-21-18-22-31(29(28)26(2)39,37-25-32-24-33-37)41-30-34-35-36-38(30)27-19-15-14-16-20-27/h14-16,18-22,24-25,29H,3-13,17,23H2,1-2H3", "smiles": "O=C(C)C1C(OCCCCCCCCCCCCCC)=CC=CC1(SC2=NN=NN2C=3C=CC=CC3)N4N=CN=C4"}, {"compound_id": 3444674, "pref_name": "8-METHYL-3-{[(5-METHYL-2-PYRIDINYL)AMINO]METHYLIDENE}-2H-PYRIDO[1,2-]PYRIMIDINE-2,4-DIONE", "inchikey": "FIENZVGIMPCDRJ-FMIVXFBMSA-N", "inchi": "InChI=1S/C16H14N4O2/c1-10-5-6-20-14(7-10)19-15(21)12(16(20)22)9-18-13-4-3-11(2)8-17-13/h3-9H,1-2H3,(H,17,18)/b12-9+", "smiles": "CC1=CC2=NC(=O)\\C(=C/Nc3ccc(C)cn3)\\C(=O)N2C=C1"}, {"compound_id": 3194833, "pref_name": "LAURETH-12", "inchikey": "WMPGRAUYWYBJKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74O13/c1-2-3-4-5-6-7-8-9-10-11-13-38-15-17-40-19-21-42-23-25-44-27-29-46-31-33-48-35-36-49-34-32-47-30-28-45-26-24-43-22-20-41-18-16-39-14-12-37/h37H,2-36H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3235759, "pref_name": "TETRAHYDRO-4-HYDROXY-1-(HYDROXYMETHYL)-5,5-DIMETHYL-1H-PYRIMIDIN-2-ONE", "inchikey": "KBGWVLKNXPVIGT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14N2O3/c1-7(2)3-9(4-10)6(12)8-5(7)11/h5,10-11H,3-4H2,1-2H3,(H,8,12)", "smiles": "O=C1NC(O)C(C)(C)CN1CO"}, {"compound_id": 3221464, "pref_name": "2-(4-HYDROXYPHENYL)-3-METHYLBUTYRIC ACID", "inchikey": "GDBITPXOESTAML-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O3/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10,12H,1-2H3,(H,13,14)", "smiles": "O=C(O)C(C1=CC=C(O)C=C1)C(C)C"}, {"compound_id": 3459323, "pref_name": "N-METHYL-4-NITRO-N-(2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-4-YL)ETHYL)BENZAMIDE DIHYDROBROMIDE", "inchikey": "XPJFCFSDHZOQPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N5O3S.2BrH/c1-3-9-23-11-13-24(14-12-23)20-21-17(15-29-20)8-10-22(2)19(26)16-4-6-18(7-5-16)25(27)28;;/h4-7,15H,3,8-14H2,1-2H3;2*1H", "smiles": "Br.Br.CCCN1CCN(CC1)c2nc(CCN(C)C(=O)c3ccc(cc3)[N+](=O)[O-])cs2"}, {"compound_id": 3226843, "pref_name": "HYDROCARBONS, C10 AND C12, OLEFIN-RICH", "inchikey": "XKWRJEBRBGIQBA-BISOHRNISA-N", "inchi": "InChI=1S/C10H12/c1-3-5-7-9-10-8-6-4-2/h3-10H,1-2H2/b7-5+,8-6+,10-9+", "smiles": "C=CC=CC=CC=CC=C"}, {"compound_id": 3240909, "pref_name": "5-HYDROXYDOPAMINE", "inchikey": "LCAINUZZHIZKKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,1-2,9H2", "smiles": "[H+].[Cl-].NCCc1cc(O)c(O)c(O)c1"}, {"compound_id": 3457644, "pref_name": "2-(4-(2-(5-(2-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YLTHIO)ETHOXY)BENZYLIDENE)MALONONITRILE", "inchikey": "UHHNGUJLUYHWMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClN4O2S/c21-18-4-2-1-3-17(18)19-24-25-20(27-19)28-10-9-26-16-7-5-14(6-8-16)11-15(12-22)13-23/h1-8,11H,9-10H2", "smiles": "Clc1ccccc1c2oc(SCCOc3ccc(C=C(C#N)C#N)cc3)nn2"}, {"compound_id": 3447435, "pref_name": "(E/Z)-(2-((3-CHLOROPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "AQJXENAVLSSCML-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O3/c1-22-21-18(17-9-10-24-20-17)16-8-3-2-5-13(16)12-23-15-7-4-6-14(19)11-15/h2-11H,12H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3cccc(Cl)c3"}, {"compound_id": 3253938, "pref_name": "BENZOIC ACID, 5-[[4-[[[4-[[8-AMINO-1-HYDROXY-7-[(4-NITROPHENYL)AZO]-3,6-DISULFO-2-NAPHTHALENYL]AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-2-HYDROXY-", "inchikey": "MMVNZWAJOBFTMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H25N9O13S2/c37-31-30-19(15-28(59(53,54)55)32(31)43-40-23-9-12-25(13-10-23)45(51)52)16-29(60(56,57)58)33(34(30)47)44-41-22-7-5-20(6-8-22)38-35(48)18-1-3-21(4-2-18)39-42-24-11-14-27(46)26(17-24)36(49)50/h1-17,46-47H,37H2,(H,38,48)(H,49,50)(H,53,54,55)(H,56,57,58)/b42-39-,43-40+,44-41?", "smiles": "Nc1c(N=Nc2ccc(cc2)[N+](=O)[O-])c(cc2cc(c(N=Nc3ccc(NC(=O)c4ccc(cc4)N=Nc4ccc(O)c(c4)C(=O)O)cc3)c(O)c12)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3194805, "pref_name": "(E)-1-(2-ETHYL-6,6-DIMETHYL-1-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE", "inchikey": "FKXJNDRRTCDTPL-VMPITWQZSA-N", "inchi": "InChI=1/C14H22O/c1-5-8-12(15)13-11(6-2)9-7-10-14(13,3)4/h5,8H,6-7,9-10H2,1-4H3", "smiles": "O=C(C=CC)C1=C(CC)CCCC1(C)C"}, {"compound_id": 3459051, "pref_name": "4-[(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)AMINO]-3-PHENYL-1,3-THIAZOL-2(3H)-YLIDENE]PROPANEDINITRILE", "inchikey": "SYWPKABODWIWOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N6OS/c1-14-24-18-10-6-5-9-17(18)20(28)27(14)25-19-13-29-21(15(11-22)12-23)26(19)16-7-3-2-4-8-16/h2-10,13,25H,1H3", "smiles": "CC1=Nc2ccccc2C(=O)N1NC3=CSC(=C(C#N)C#N)N3c4ccccc4"}, {"compound_id": 3455148, "pref_name": "N-(2,3-DICHLORO-4-(2-CHLORO-1,1,2-TRIFLUOROETHYLTHIO)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "SKEPFBUAOCDXAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Cl3F5N2O2S/c17-11-8(4-5-9(12(11)18)29-16(23,24)14(19)22)25-15(28)26-13(27)10-6(20)2-1-3-7(10)21/h1-5,14H,(H2,25,26,27,28)", "smiles": "FC(Cl)C(F)(F)Sc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Cl)c1Cl"}, {"compound_id": 3199057, "pref_name": "BENZOIC ACID, 3-METHYL-, METHYL ESTER", "inchikey": "CPXCDEMFNPKOEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3", "smiles": "COC(=O)c1cc(C)ccc1"}, {"compound_id": 3447351, "pref_name": "22,23-DIHYDRO-11-METHOXYAZADIRACHTIN", "inchikey": "CIYPHHSCIMQAHH-JVMJSGSJSA-N", "inchi": "InChI=1S/C36H48O16/c1-9-16(2)25(39)50-19-13-20(49-17(3)37)33(27(40)43-6)14-47-22-23(33)32(19)15-48-35(45-8,28(41)44-7)26(32)30(4,24(22)38)36-21-12-18(31(36,5)52-36)34(42)10-11-46-29(34)51-21/h9,18-24,26,29,38,42H,10-15H2,1-8H3/b16-9+/t18-,19+,20-,21+,22-,23-,24-,26+,29+,30-,31+,32+,33+,34+,35+,36+/m1/s1", "smiles": "COC(=O)[C@@]12CO[C@H]3[C@@H](O)[C@](C)([C@H]4[C@@](CO[C@]4(OC)C(=O)OC)([C@H](C[C@H]1OC(=O)C)OC(=O)\\C(=C\\C)\\C)[C@H]23)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OCC[C@]78O"}, {"compound_id": 3222644, "pref_name": "C15 ALKYL AMINE OXIDE", "inchikey": "NFKFQCWTKGDHQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3", "smiles": "[O-][NH2+]CCCCCCCCCCCCCCC"}, {"compound_id": 3450174, "pref_name": "(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-BIS(ACETYLOXY)-6-[(ACETYLOXY)METHYL]-5-(BENZOYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "MKTPOWHSEPOJAK-HDTIBEGASA-N", "inchi": "InChI=1S/C35H40O12/c1-20(36)42-19-34-25(45-30(39)23-13-9-7-10-14-23)17-18-33(6,41)35(34)28(44-22(3)38)26(32(4,5)47-35)27(43-21(2)37)29(34)46-31(40)24-15-11-8-12-16-24/h7-16,25-29,41H,17-19H2,1-6H3/t25-,26+,27+,28+,29+,33-,34-,35-/m0/s1", "smiles": "CC(=O)OC[C@@]12[C@H](CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)C)[C@H]2OC(=O)c4ccccc4)[C@H]3OC(=O)C)OC(=O)c5ccccc5"}, {"compound_id": 3223656, "pref_name": "4-CHLORO-2-METHYLPHENOL", "inchikey": "RHPUJHQBPORFGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3", "smiles": "Cc1cc(Cl)ccc1O"}, {"compound_id": 3215030, "pref_name": "OCTANAL", "inchikey": "NUJGJRNETVAIRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3", "smiles": "CCCCCCCC=O"}, {"compound_id": 3441215, "pref_name": "METHYL 3-(CYCLOPROPYLCARBAMOYL)-1,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "ATSRSVRYXDHLLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3O3/c1-6-8(11(16)17-3)9(13-14(6)2)10(15)12-7-4-5-7/h7H,4-5H2,1-3H3,(H,12,15)", "smiles": "COC(=O)c1c(C)n(C)nc1C(=O)NC2CC2"}, {"compound_id": 3220528, "pref_name": "3-(HYDRAZINOSULPHONYL)BENZOIC ACID", "inchikey": "BQHAFKLOEIYFMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O4S/c8-9-14(12,13)6-3-1-2-5(4-6)7(10)11/h1-4,9H,8H2,(H,10,11)", "smiles": "NNS(=O)(=O)c1cc(ccc1)C(=O)O"}, {"compound_id": 3426901, "pref_name": "1-METHOXY-3-(6-NITROCYCLOHEX-3-ENYL)BENZENE", "inchikey": "QCFZUMHDTALWNP-QWHCGFSZSA-N", "inchi": "InChI=1S/C13H15NO3/c1-17-11-6-4-5-10(9-11)12-7-2-3-8-13(12)14(15)16/h2-6,9,12-13H,7-8H2,1H3/t12-,13+/m0/s1", "smiles": "COc1cccc(c1)[C@@H]2CC=CC[C@H]2[N+](=O)[O-]"}, {"compound_id": 3197491, "pref_name": "C12 ALKYL AMINE OXIDE", "inchikey": "CNNPNFVEEMWBBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-13H2,1H3", "smiles": "[O-][NH2+]CCCCCCCCCCCC"}, {"compound_id": 3453613, "pref_name": "N-(4-METHYLBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "AIPCSBPAVBMZBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O/c1-9-2-4-10(5-3-9)8-13-11-12-6-7-14-11/h2-5H,6-8H2,1H3,(H,12,13)", "smiles": "Cc1ccc(CNC2=NCCO2)cc1"}, {"compound_id": 3259460, "pref_name": "DISODIUM 4,4'-BIS[[2-(HYDROXYIMINO)-1-PHENYLETHYLIDENE]HYDRAZINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "AXGOIJDXBQDUEA-RHFQYOAWSA-L", "inchi": "InChI=1/C30H26N6O8S2.2Na/c37-31-19-27(21-7-3-1-4-8-21)35-33-25-15-13-23(29(17-25)45(39,40)41)11-12-24-14-16-26(18-30(24)46(42,43)44)34-36-28(20-32-38)22-9-5-2-6-10-22;;/h1-20,33-34,37-38H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NN=C(C=NO)C=3C=CC=CC3)NN=C(C=NO)C=4C=CC=CC4"}, {"compound_id": 3233753, "pref_name": "FENAFTIC ACID", "inchikey": "FUXLDXFRSJXUQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO4/c1-5-25(6-2)22(27)21-19-16(13-24(3,4)14-18(19)26)12-17(20(21)23(28)29)15-10-8-7-9-11-15/h7-11,17,20-21H,5-6,12-14H2,1-4H3,(H,28,29)", "smiles": "CCN(CC)C(=O)C1C(C(CC2=C1C(=O)CC(C)(C)C2)c3ccccc3)C(O)=O"}, {"compound_id": 2125570, "pref_name": "VALACYCLOVIR HYDROCHLORIDE", "inchikey": "ZCDDBUOENGJMLV-QRPNPIFTSA-N", "inchi": "InChI=1S/C13H20N6O4.ClH/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);1H/t8-;/m0./s1", "smiles": "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21.Cl"}, {"compound_id": 3459926, "pref_name": "1-[2-(10ALPHA-DIHYDROARTEMISININOXY)ETHYL]-3-(4-NITROPHENYL)UREA", "inchikey": "VJKHUMVJBWJRCC-IEVQEGADSA-N", "inchi": "InChI=1S/C24H33N3O8/c1-14-4-9-19-15(2)20(32-21-24(19)18(14)10-11-23(3,33-21)34-35-24)31-13-12-25-22(28)26-16-5-7-17(8-6-16)27(29)30/h5-8,14-15,18-21H,4,9-13H2,1-3H3,(H2,25,26,28)/t14-,15-,18+,19+,20-,21-,23-,24-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OCCNC(=O)Nc3ccc(cc3)[N+](=O)[O-])O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5"}, {"compound_id": 3428780, "pref_name": "{1-BUTYL-3-METHYL-5-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRAZOL-4-YL}-METHANOL ", "inchikey": "OBQQBZMZCCVVLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N6O/c1-3-4-13-29-22(21(15-30)16(2)26-29)14-17-9-11-18(12-10-17)19-7-5-6-8-20(19)23-24-27-28-25-23/h5-12,30H,3-4,13-15H2,1-2H3,(H,24,25,27,28)", "smiles": "CCCCn1nc(C)c(CO)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3238643, "pref_name": "1,3-DIPIPERIDINOUREA", "inchikey": "MTQTYGHVBJMNPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N4O/c16-11(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10H2,(H2,12,13,16)", "smiles": "O=C(NN1CCCCC1)NN1CCCCC1"}, {"compound_id": 3247161, "pref_name": "3-HYDROXY-4-(1-NAPHTHYLOXY)BUTYRONITRILE", "inchikey": "ASZJWZSLVVSBAH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13NO2/c15-9-8-12(16)10-17-14-7-3-5-11-4-1-2-6-13(11)14/h1-7,12,16H,8,10H2", "smiles": "N#CCC(O)COC1=CC=CC=2C=CC=CC12"}, {"compound_id": 3212313, "pref_name": "3-(1-(DIMETHYLAMINO)ETHYL)PHENOL HYDROCHLORIDE", "inchikey": "GQZXRLWUYONVCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3", "smiles": "[Cl].CC(N(C)C)c1cccc(O)c1"}, {"compound_id": 3199640, "pref_name": "N,N'-BISACRYLYLCYSTAMINE", "inchikey": "DJVKJGIZQFBFGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O2S2/c1-3-9(13)11-5-7-15-16-8-6-12-10(14)4-2/h3-4H,1-2,5-8H2,(H,11,13)(H,12,14)", "smiles": "C=CC(=O)NCCSSCCNC(=O)C=C"}, {"compound_id": 3427148, "pref_name": "2-BUTYL-7-METHOXY-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-BENZOIMIDAZOLE ", "inchikey": "ACZMKFZUWWULIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N6O/c1-3-4-12-24-27-22-10-7-11-23(33-2)25(22)32(24)17-18-13-15-19(16-14-18)20-8-5-6-9-21(20)26-28-30-31-29-26/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,28,29,30,31)", "smiles": "CCCCc1nc2cccc(OC)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 2321806, "pref_name": "GSK-1292263", "inchikey": "AYJRTVVIBJSSKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3", "smiles": "CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1"}, {"compound_id": 3253443, "pref_name": "DIBROMSALICIL", "inchikey": "AAOYLOCWJSLLJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Br2O4/c15-7-1-3-11(17)9(5-7)13(19)14(20)10-6-8(16)2-4-12(10)18/h1-6,17-18H", "smiles": "Oc1c(cc(Br)cc1)C(=O)C(=O)c1c(O)ccc(Br)c1"}, {"compound_id": 3217681, "pref_name": "2-METHOXYPHENYL 2-PHENYLBUTYRATE", "inchikey": "REXUDYYWQZRUFM-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18O3/c1-3-14(13-9-5-4-6-10-13)17(18)20-16-12-8-7-11-15(16)19-2/h4-12,14H,3H2,1-2H3", "smiles": "O=C(OC=1C=CC=CC1OC)C(C=2C=CC=CC2)CC"}, {"compound_id": 3454089, "pref_name": "4-METHOXY-N,N-DIMETHYL-N'-TOSYLBENZIMIDAMIDE", "inchikey": "SCYHOZIHSHRBMM-ZCXUNETKSA-N", "inchi": "InChI=1S/C17H20N2O3S/c1-13-5-11-16(12-6-13)23(20,21)18-17(19(2)3)14-7-9-15(22-4)10-8-14/h5-12H,1-4H3/b18-17-", "smiles": "COc1ccc(cc1)\\C(=N\\S(=O)(=O)c2ccc(C)cc2)\\N(C)C"}, {"compound_id": 3214902, "pref_name": "CIS-8-METHOXY-1,3-DIAZASPIRO[4.5]DECANE-2,4-DIONE", "inchikey": "UXORSOFXUKJTFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3/c1-14-6-2-4-9(5-3-6)7(12)10-8(13)11-9/h6H,2-5H2,1H3,(H2,10,11,12,13)", "smiles": "COC1CCC2(CC1)NC(=O)NC2=O"}, {"compound_id": 3446174, "pref_name": "3-(4-CHLOROBENZYLIDENE)-7-METHOXYCHROMAN-4-ONE", "inchikey": "HWEUQWRWZHYACL-XYOKQWHBSA-N", "inchi": "InChI=1S/C17H13ClO3/c1-20-14-6-7-15-16(9-14)21-10-12(17(15)19)8-11-2-4-13(18)5-3-11/h2-9H,10H2,1H3/b12-8+", "smiles": "COc1ccc2C(=O)\\C(=C\\c3ccc(Cl)cc3)\\COc2c1"}, {"compound_id": 3431150, "pref_name": "PROCHLORAZ", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3", "smiles": "CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n2ccnc2"}, {"compound_id": 3238386, "pref_name": "ETHOXYSULFURON", "inchikey": "UWVKRNOCDUPIDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20)", "smiles": "CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1"}, {"compound_id": 3204524, "pref_name": "2H-PYRAN-2-ONE, 4-METHOXY-6-METHYL-", "inchikey": "MTZAUZNQAMNFME-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-5-3-6(9-2)4-7(8)10-5/h3-4H,1-2H3", "smiles": "COc1cc(=O)oc(C)c1"}, {"compound_id": 3200566, "pref_name": "9-(4-METHYLANILINO)-ACRIDINE", "inchikey": "KTFWKOXVMZSFHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2/c1-14-10-12-15(13-11-14)21-20-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)20/h2-13H,1H3,(H,21,22)", "smiles": "[H+].[Cl-].Cc1ccc(Nc2c3ccccc3nc4ccccc24)cc1"}, {"compound_id": 3216958, "pref_name": "2-NAPHTHALENESULFONAMIDE, 6,7-DIHYDROXY-", "inchikey": "HBEICTUAWWEORS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO4S/c11-16(14,15)8-2-1-6-4-9(12)10(13)5-7(6)3-8/h1-5,12-13H,(H2,11,14,15)", "smiles": "NS(=O)(=O)c1cc2c(cc1)cc(O)c(O)c2"}, {"compound_id": 3260529, "pref_name": "NICOTINOYL CHLORIDE", "inchikey": "ATBIAJXSKNPHEI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4ClNO/c7-6(9)5-2-1-3-8-4-5/h1-4H", "smiles": "O=C(Cl)C=1C=NC=CC1"}, {"compound_id": 2124251, "pref_name": "IFOSFAMIDE", "inchikey": "HOMGKSMUEGBAAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)", "smiles": "O=P1(NCCCl)OCCCN1CCCl"}, {"compound_id": 3427684, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(2-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "JJJKSURHGDYLPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N7O2/c1-3-4-13-25-30-34(23-11-7-8-12-24(23)36-2)27(35)33(25)18-19-14-16-20(17-15-19)21-9-5-6-10-22(21)26-28-31-32-29-26/h5-12,14-17H,3-4,13,18H2,1-2H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5OC"}, {"compound_id": 3197584, "pref_name": "PERFLUORO-3-METHOXYPROPANOIC ACID", "inchikey": "AGIMOOYNBDLMJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HF7O3/c5-2(6,1(12)13)3(7,8)14-4(9,10)11/h(H,12,13)", "smiles": "OC(=O)C(F)(F)C(F)(F)OC(F)(F)F"}, {"compound_id": 3247673, "pref_name": "DICHLORO-(3-(3-CHLORO-4-FLUOROPHENYL)PROPYL)METHYLSILANE", "inchikey": "QUSFSEZZIRBGIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Cl3FSi/c1-15(12,13)6-2-3-8-4-5-10(14)9(11)7-8/h4-5,7H,2-3,6H2,1H3", "smiles": "C[Si](Cl)(Cl)CCCc1ccc(F)c(Cl)c1"}, {"compound_id": 3253815, "pref_name": "1,3-DICYCLOHEXYLCYCLOHEXANE", "inchikey": "JBQRJHVXZMSLNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16/h15-18H,1-14H2", "smiles": "C1CCC(CC1)C1CCCC(C1)C1CCCCC1"}, {"compound_id": 3435596, "pref_name": "(E)-2-(2-((3-(2-CHLOROPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "IQMFYBPIYUJMSQ-LKUDQCMESA-N", "inchi": "InChI=1S/C21H21ClN4O3/c1-23-21(27)20(25-28-3)15-9-5-4-8-14(15)13-29-19-12-18(24-26(19)2)16-10-6-7-11-17(16)22/h4-12H,13H2,1-3H3,(H,23,27)/b25-20+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(nn2C)c3ccccc3Cl"}, {"compound_id": 3215572, "pref_name": "1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 6-(CYCLOHEXYLAMINO)-2-METHYL-", "inchikey": "TWMKDWSXWYHBGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O2/c1-21-18(22)14-9-5-8-13-16(20-12-6-3-2-4-7-12)11-10-15(17(13)14)19(21)23/h5,8-12,20H,2-4,6-7H2,1H3", "smiles": "CN1C(=O)C2=CC=CC3=C(NC4CCCCC4)C=CC(C1=O)=C23"}, {"compound_id": 3204168, "pref_name": "HEXAVALENT CHROMIUM", "inchikey": "JOPOVCBBYLSVDA-UHFFFAOYSA-N", "inchi": "InChI=1S/Cr/q+6", "smiles": "[Cr+6]"}, {"compound_id": 3222987, "pref_name": "BENZENEETHANOL, .ALPHA.,.ALPHA.,4-TRIMETHYL-", "inchikey": "LABNAHQUILHURR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-9-4-6-10(7-5-9)8-11(2,3)12/h4-7,12H,8H2,1-3H3", "smiles": "Cc1ccc(CC(C)(C)O)cc1"}, {"compound_id": 3225175, "pref_name": "METHYL 3-((4-METHOXYPHENYL)AMINO)-3-OXOPROPIONATE", "inchikey": "OYECIKAJRJDBLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-15-9-5-3-8(4-6-9)12-10(13)7-11(14)16-2/h3-6H,7H2,1-2H3,(H,12,13)", "smiles": "COC(=O)CC(=O)Nc1ccc(OC)cc1"}, {"compound_id": 3250321, "pref_name": "BARNIDIPINE", "inchikey": "VXMOONUMYLCFJD-DHLKQENFSA-N", "inchi": "InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1"}, {"compound_id": 3223481, "pref_name": "1H-THIOXANTHENO[2,1,9-DEF]ISOQUINOLINE-1,3(2H)-DIONE, 5-METHOXY-2-(3-METHOXYPROPYL)-11-NITRO-", "inchikey": "YSDPVJADGZAOBX-UHFFFAOYSA-N", "inchi": "InChI=1/C23H18N2O6S/c1-30-9-5-8-24-22(26)13-10-15(25(28)29)19-12-6-3-4-7-17(12)32-21-16(31-2)11-14(23(24)27)18(13)20(19)21/h3-4,6-7,10-11H,5,8-9H2,1-2H3", "smiles": "O=C1C2=CC(OC)=C3SC=4C=CC=CC4C=5C3=C2C(=CC5[N+](=O)[O-])C(=O)N1CCCOC"}, {"compound_id": 3444449, "pref_name": "6-(PHENYLAMINO)QUINAZOLINE-5,8-DIONE", "inchikey": "GKJHAQRXFWAHLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9N3O2/c18-12-6-11(17-9-4-2-1-3-5-9)14(19)10-7-15-8-16-13(10)12/h1-8,17H", "smiles": "O=C1C=C(Nc2ccccc2)C(=O)c3cncnc13"}, {"compound_id": 3227486, "pref_name": "TRIMETHYLPHLOROGLUCINOL", "inchikey": "MNBSXKSWDLYJHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-4-7(10)5(2)9(12)6(3)8(4)11/h10-12H,1-3H3", "smiles": "Cc1c(O)c(C)c(O)c(C)c1O"}, {"compound_id": 2321041, "pref_name": "SODIUM PROPIONATE", "inchikey": "JXKPEJDQGNYQSM-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1", "smiles": "CCC(=O)[O-].[Na+]"}, {"compound_id": 3438353, "pref_name": "6-(4-BROMOPHENYL)-2-(1,3-DIOXOISOINDOLIN-2-YL)-4-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)PYRIDINE-3-CARBONITRILE", "inchikey": "ZZBRAGGDVBULFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H22BrN5O2/c1-22-32(33(24-10-4-2-5-11-24)42(40-22)26-12-6-3-7-13-26)29-20-31(23-16-18-25(37)19-17-23)39-34(30(29)21-38)41-35(43)27-14-8-9-15-28(27)36(41)44/h2-20H,1H3", "smiles": "Cc1nn(c2ccccc2)c(c3ccccc3)c1c4cc(nc(N5C(=O)c6ccccc6C5=O)c4C#N)c7ccc(Br)cc7"}, {"compound_id": 3225066, "pref_name": "INGLIFORIB", "inchikey": "GVDRRZOORHCTAN-MJUUVYJYSA-N", "inchi": "InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31)/t17-,19-,20+,21+/m0/s1", "smiles": "C1C(C(CN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)O)O)O"}, {"compound_id": 3193797, "pref_name": "4-(BENZOYLAMINO)-6-[[5-[[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]METHYL]-1-SULPHO-2-NAPHTHYL]AZO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONIC ACID, LITHIUM SODIUM SALT", "inchikey": "NNTRAFORADHSFJ-CDJCAARLSA-N", "inchi": "InChI=1S/C32H21ClF2N6O11S3/c33-25-29(34)38-32(35)39-30(25)36-14-16-7-4-8-18-17(16)9-10-21(28(18)55(50,51)52)40-41-26-23(54(47,48)49)13-19-22(53(44,45)46)12-11-20(24(19)27(26)42)37-31(43)15-5-2-1-3-6-15/h1-13,26H,14H2,(H,37,43)(H,36,38,39)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b41-40+", "smiles": "[Li+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc(NC(=O)c2ccccc2)c3C(=O)C(=N/Nc4ccc5c(CNc6nc(F)nc(F)c6Cl)cccc5c4[S]([O-])(=O)=O)/C(=Cc13)[S]([O-])(=O)=O"}, {"compound_id": 3242641, "pref_name": "NEOERIOCITRIN", "inchikey": "OBKKEZLIABHSGY-DOYQYKRZSA-N", "inchi": "InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23?,24?,25+,26-,27+/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3251558, "pref_name": "2,3-DIBROMO-2-METHYLBUTANE", "inchikey": "XLTWAJQKAGLQDX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10Br2/c1-4(6)5(2,3)7/h4H,1-3H3", "smiles": "BrC(C)C(Br)(C)C"}, {"compound_id": 3454211, "pref_name": "FERIMZONE", "inchikey": "GOWLARCWZRESHU-AQTBWJFISA-N", "inchi": "InChI=1S/C15H18N4/c1-10-7-5-6-8-14(10)13(4)18-19-15-16-11(2)9-12(3)17-15/h5-9H,1-4H3,(H,16,17,19)/b18-13-", "smiles": "C\\C(=N\\Nc1nc(C)cc(C)n1)\\c2ccccc2C"}, {"compound_id": 3260589, "pref_name": "BAY VQ 7813", "inchikey": "MPLTZRTXQLNGED-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5O3S/c24-17-15-5-1-2-6-16(15)27(25,26)23(17)10-4-9-21-11-13-22(14-12-21)18-19-7-3-8-20-18/h1-3,5-8H,4,9-14H2", "smiles": "O=C1N(CCCN2CCN(CC2)c3ncccn3)[S](=O)(=O)c4ccccc14"}, {"compound_id": 3209934, "pref_name": "SILANE, (CHLOROMETHYL)TRIMETHOXY-", "inchikey": "FPOSCXQHGOVVPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11ClO3Si/c1-6-9(4-5,7-2)8-3/h4H2,1-3H3", "smiles": "CO[Si](CCl)(OC)OC"}, {"compound_id": 3205089, "pref_name": "OCTAZAMIDE", "inchikey": "ZSYULWHBPBAOKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO2/c15-13(10-4-2-1-3-5-10)14-6-11-8-16-9-12(11)7-14/h1-5,11-12H,6-9H2", "smiles": "O=C(N1CC2COCC2C1)c3ccccc3"}, {"compound_id": 3254585, "pref_name": "C.I. REACTIVE RED 5", "inchikey": "KJPUOJVUFLEJRP-QNEJGDQOSA-N", "inchi": "InChI=1S/C24H16Cl2N6/c25-23-28-22(29-24(26)30-23)14-27-19-8-6-18-13-21(10-7-17(18)11-19)32-31-20-9-5-15-3-1-2-4-16(15)12-20/h1-13,27H,14H2/b32-31+", "smiles": "c1ccc2cc(ccc2c1)/N=N/c3ccc4cc(ccc4c3)NCc5nc(nc(n5)Cl)Cl"}, {"compound_id": 3215246, "pref_name": "2-CHLORO-6-FLUOROBENZONITRILE", "inchikey": "XPTAYRHLHAFUOS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H", "smiles": "N#CC=1C(F)=CC=CC1Cl"}, {"compound_id": 3244259, "pref_name": "2,3-DIHYDROXYPROPYL 2-(HEXADECANOYLAMINO)ETHYL HYDROGEN PHOSPHATE", "inchikey": "FIXMIXZULLAMCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(CO)O"}, {"compound_id": 3256407, "pref_name": "2-[(3-METHYLBUT-2-ENYL)THIO]ETHANOL", "inchikey": "IIZFSNCPYXUIHC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14OS/c1-7(2)3-5-9-6-4-8/h3,8H,4-6H2,1-2H3", "smiles": "OCCSCC=C(C)C"}, {"compound_id": 3218741, "pref_name": "DISUPRAZOLE", "inchikey": "YWQUFKJVMWHDSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3OS2/c1-3-21-15-8-9-17-14(11(15)2)10-22(20)16-18-12-6-4-5-7-13(12)19-16/h4-9H,3,10H2,1-2H3,(H,18,19)", "smiles": "CCSc1ccnc(C[S](=O)c2[nH]c3ccccc3n2)c1C"}, {"compound_id": 3446006, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-15-{[(2R,3S)-3-[(BUTOXYCARBONYL)AMINO]-2-HYDROXY-4,4-DIMETHYLPENTANOYL]OXY}-1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "MEUYACBMLVBUAZ-DGZIGSSISA-N", "inchi": "InChI=1S/C43H59NO15/c1-11-12-18-54-38(52)44-33(39(5,6)7)30(48)37(51)57-26-20-43(53)35(58-36(50)25-16-14-13-15-17-25)32-41(10,27(47)19-28-42(32,21-55-28)59-24(4)46)34(49)31(56-23(3)45)29(22(26)2)40(43,8)9/h13-17,26-28,30-33,35,47-48,53H,11-12,18-21H2,1-10H3,(H,44,52)/t26-,27-,28+,30+,31+,32-,33+,35-,41+,42-,43+/m0/s1", "smiles": "CCCCOC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)C(C)(C)C"}, {"compound_id": 2123884, "pref_name": "ESTRADIOL", "inchikey": "VOXZDWNPVJITMN-ZBRFXRBCSA-N", "inchi": "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O"}, {"compound_id": 3444223, "pref_name": "TERT-BUTYL(1S)-1-(2-METHYLPYRROLIDIN-1-YL)-2-OXO-2-(THIAZOL-2-YLAMINO)ETHYLCARBAMATE", "inchikey": "HUETVWLJQLODGB-DTIOYNMSSA-N", "inchi": "InChI=1S/C15H24N4O3S/c1-10-6-5-8-19(10)11(17-14(21)22-15(2,3)4)12(20)18-13-16-7-9-23-13/h7,9-11H,5-6,8H2,1-4H3,(H,17,21)(H,16,18,20)/t10?,11-/m0/s1", "smiles": "CC1CCCN1[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2nccs2"}, {"compound_id": 3449859, "pref_name": "(S)-1-(4-ACETYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "DZFRNZRGTLMGLP-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-12(14-6-4-3-5-7-14)18-17(21)19-16-10-8-15(9-11-16)13(2)20/h3-12H,1-2H3,(H2,18,19,21)/t12-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccc(cc1)C(=O)C)c2ccccc2"}, {"compound_id": 3246842, "pref_name": "N-(2-ETHOXYPHENYL)-3-HYDROXY-4-[[2-METHOXY-5-[[2-(1-OXOPROPOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "BSSXMVCDPQLNBV-UHFFFAOYSA-N", "inchi": "InChI=1/C31H31N3O8S/c1-4-28(35)42-16-17-43(38,39)21-14-15-26(40-3)25(19-21)33-34-29-22-11-7-6-10-20(22)18-23(30(29)36)31(37)32-24-12-8-9-13-27(24)41-5-2/h6-15,18-19,36H,4-5,16-17H2,1-3H3,(H,32,37)", "smiles": "O=C(OCCS(=O)(=O)C1=CC=C(OC)C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC=4C=CC=CC4OCC)=C1)CC"}, {"compound_id": 3246030, "pref_name": "TP_3691", "inchikey": "DBBRBWBJKWHNLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24O5/c1-19(2)8-21(13-6-17(25)15(23)4-11(13)19)9-20(3,10-22)12-5-16(24)18(26)7-14(12)21/h4-7,22-26H,8-10H2,1-3H3", "smiles": "CC1(C)CC2(CC(C)(CO)c3cc(O)c(O)cc23)c2cc(O)c(O)cc12"}, {"compound_id": 3217214, "pref_name": "2-(2-AMINOETHOXY)ETHANOL", "inchikey": "GIAFURWZWWWBQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2", "smiles": "NCCOCCO"}, {"compound_id": 3439880, "pref_name": "(2E)-1-(4-METHYLTHIOPHEN-2-YL)-3-(4-PIPERIDIN-1-YLPHENYL)PROP-2-EN-1-ONE", "inchikey": "SCXNHHWRYYUJRK-JXMROGBWSA-N", "inchi": "InChI=1S/C19H21NOS/c1-15-13-19(22-14-15)18(21)10-7-16-5-8-17(9-6-16)20-11-3-2-4-12-20/h5-10,13-14H,2-4,11-12H2,1H3/b10-7+", "smiles": "Cc1csc(c1)C(=O)\\C=C\\c2ccc(cc2)N3CCCCC3"}, {"compound_id": 3197116, "pref_name": "6-HYDROXY-MXAA", "inchikey": "JEPCGWROBIUIMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-9-11(8-18)5-6-13-15(21)12-4-2-3-10(7-14(19)20)17(12)22-16(9)13/h2-6,18H,7-8H2,1H3,(H,19,20)", "smiles": "Cc1c(ccc2c(=O)c3cccc(CC(=O)O)c3oc12)CO"}, {"compound_id": 3201074, "pref_name": "S-(4-HYDROXY-1-OXONONAN-3-YL)GLUTATHIONE", "inchikey": "NOKRNJLENDLSKM-HESLUPGFSA-N", "inchi": "InChI=1S/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12-,13-,14?,15?/m0/s1", "smiles": "CCCCCC(C(CC=O)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O"}, {"compound_id": 3448627, "pref_name": "LUBIMIN", "inchikey": "CEVNHRPKRNTGKO-ZSAUSMIDSA-N", "inchi": "InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1", "smiles": "C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]12CC[C@H](C2)C(=C)C"}, {"compound_id": 2322422, "pref_name": "HEXYLRESORCINOL", "inchikey": "WFJIVOKAWHGMBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3", "smiles": "CCCCCCc1ccc(O)cc1O"}, {"compound_id": 3434580, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(1-(4-HYDROXYPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "SHSWOZWUCFCAQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN4O3S/c1-12(2)24-21(29)20(15-6-9-17(28)10-7-15)27(16-8-5-13(3)18(23)11-16)22(30)19-14(4)31-26-25-19/h5-12,20,28H,1-4H3,(H,24,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccc(O)cc3"}, {"compound_id": 3258274, "pref_name": "(Z)-2-(3-HEXENYL)-5-METHYLFURAN", "inchikey": "YCLNYBGZRIUBQT-PLNGDYQASA-N", "inchi": "InChI=1/C11H16O/c1-3-4-5-6-7-11-9-8-10(2)12-11/h4-5,8-9H,3,6-7H2,1-2H3", "smiles": "CCC=C/CCc1oc(C)cc1"}, {"compound_id": 3446888, "pref_name": "3-(4-BROMOPHENYLIMINO)TETRAHYDRO-[1,3,4]THIADIAZOLO[3,4-A]PYRIDAZINE-1(3H)-THIONE ", "inchikey": "ICRCGJXKHDVZBV-KAMYIIQDSA-N", "inchi": "InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11-", "smiles": "Brc1ccc(cc1)\\N=C\\2/SC(=S)N3CCCCN23"}, {"compound_id": 3196916, "pref_name": "2-(2-PHENOXYETHOXY)ETHYL 4-[(5-CYANO-1,6-DIHYDRO-2-HYDROXY-1,4-DIMETHYL-6-OXOPYRIDIN-3-YL)AZO]BENZOATE", "inchikey": "HXWRZPWVMDQIFO-UHFFFAOYSA-N", "inchi": "InChI=1/C25H24N4O6/c1-17-21(16-26)23(30)29(2)24(31)22(17)28-27-19-10-8-18(9-11-19)25(32)35-15-13-33-12-14-34-20-6-4-3-5-7-20/h3-11,31H,12-15H2,1-2H3", "smiles": "N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(C=C2)C(=O)OCCOCCOC=3C=CC=CC3)C1C)C"}, {"compound_id": 3206391, "pref_name": "POLYOXIN D", "inchikey": "JPFWJDMDPLEUBD-ITJAGOAWSA-N", "inchi": "InChI=1S/C17H23N5O14/c18-5(7(24)4(23)2-35-16(19)33)12(28)20-6(15(31)32)10-8(25)9(26)13(36-10)22-1-3(14(29)30)11(27)21-17(22)34/h1,4-10,13,23-26H,2,18H2,(H2,19,33)(H,20,28)(H,29,30)(H,31,32)(H,21,27,34)/t4-,5-,6-,7+,8-,9+,10+,13+/m0/s1", "smiles": "[Zn].N[C@@H]([C@H](O)[C@@H](O)COC(N)=O)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(C(O)=O)C(=O)NC2=O)C(O)=O"}, {"compound_id": 3259171, "pref_name": "17BETA-HYDROXYESTRA-4,6-DIENE-3-ONE", "inchikey": "HFLHHQWDPZNOPI-XFBZJVOTNA-N", "inchi": "InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,10,13-17,20H,3,5-9H2,1H3/t13-,14+,15+,16-,17-,18-/s2", "smiles": "C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C=C[C@H]3[C@@H]1CC[C@@H]2O"}, {"compound_id": 3243968, "pref_name": "1-(2-(DODECYLOXY)ETHYL)PYRROLIDINE HYDROCHLORIDE", "inchikey": "ZXQPAHCKMPFMTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-13-17-20-18-16-19-14-11-12-15-19/h2-18H2,1H3", "smiles": "[H+].[Cl-].CCCCCCCCCCCCOCCN1CCCC1"}, {"compound_id": 3255987, "pref_name": "(S)-5-[2-(ACETYLOXY)PROPANAMIDO]-2,4,6-TRIIODO-1,3-DI(CHLOROFORMYL)BENZENE", "inchikey": "GMPOMLNJZPYPGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2I3NO5/c1-3(24-4(2)20)13(23)19-10-8(17)5(11(14)21)7(16)6(9(10)18)12(15)22/h3H,1-2H3,(H,19,23)", "smiles": "CC(OC(C)=O)C(=O)Nc1c(I)c(C(Cl)=O)c(I)c(C(Cl)=O)c1I"}, {"compound_id": 3244342, "pref_name": "4,4'-OXYBIS[DODECYLBENZENESULPHONIC] ACID", "inchikey": "DGOKVTWHRCIZOX-UHFFFAOYSA-N", "inchi": "InChI=1/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-21-23-31-29-33(25-27-35(31)44(37,38)39)43-34-26-28-36(45(40,41)42)32(30-34)24-22-20-18-16-14-12-10-8-6-4-2/h25-30H,3-24H2,1-2H3,(H,37,38,39)(H,40,41,42)", "smiles": "O=S(=O)(O)C1=CC=C(OC2=CC=C(C(=C2)CCCCCCCCCCCC)S(=O)(=O)O)C=C1CCCCCCCCCCCC"}, {"compound_id": 3451961, "pref_name": "N3,N5-DI(PYRIDIN-4-YL)-4,5-DIHYDRO-1,2,4-THIADIAZOLE-3,5-DIAMINE", "inchikey": "HODJXIRBIQSEIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N6S/c1-5-13-6-2-9(1)15-11-17-12(19-18-11)16-10-3-7-14-8-4-10/h1-8,12H,(H,14,16)(H2,13,15,17,18)", "smiles": "N(C1NC(=NS1)Nc2ccncc2)c3ccncc3"}, {"compound_id": 3429649, "pref_name": "N-(4-FLUOROPHENYL)-2-(5-NITRO-2-OXO-1,2-DIHYDRO-3HINDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE ", "inchikey": "GGDZELAHROKTDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10FN5O3S/c16-8-1-3-9(4-2-8)17-15(25)20-19-13-11-7-10(21(23)24)5-6-12(11)18-14(13)22/h1-7H,(H2,17,20,25)(H,18,19,22)", "smiles": "[O-][N+](=O)c1ccc2NC(=O)\\C(=N/NC(=S)Nc3ccc(F)cc3)\\c2c1"}, {"compound_id": 3243329, "pref_name": "3,3-DIMETHYLSPIRO[CYCLOPROPANE-1,1'-[1H]INDENE]-2-CARBONYL CHLORIDE", "inchikey": "ICBPPBCKUQGUNB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13ClO/c1-13(2)11(12(15)16)14(13)8-7-9-5-3-4-6-10(9)14/h3-8,11H,1-2H3", "smiles": "O=C(Cl)C1C2(C=CC=3C=CC=CC32)C1(C)C"}, {"compound_id": 3241540, "pref_name": "PERFLUORODECANESULPHONYL FLUORIDE", "inchikey": "QMNUYVWNQITPHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10F22O2S/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34", "smiles": "O=[S](C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)F"}, {"compound_id": 3210224, "pref_name": "2-ETHYL-3-METHYLVALERONITRILE", "inchikey": "JFGCXMPQNHUOAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15N/c1-4-7(3)8(5-2)6-9/h7-8H,4-5H2,1-3H3", "smiles": "N#CC(CC)C(C)CC"}, {"compound_id": 3222222, "pref_name": "3-(ACETYLMETHYLAMINO)-2,4,6-TRIIODO-5-[(METHYLAMINO)CARBONYL]BENZOIC ACID", "inchikey": "RSYPDFSNPVTGBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11I3N2O4/c1-4(18)17(3)10-8(14)5(11(19)16-2)7(13)6(9(10)15)12(20)21/h1-3H3,(H,16,19)(H,20,21)", "smiles": "O=C(O)C=1C(I)=C(C(=O)NC)C(I)=C(C1I)N(C(=O)C)C"}, {"compound_id": 3260089, "pref_name": "2-ETHYLNAPHTHALENE", "inchikey": "RJTJVVYSTUQWNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3", "smiles": "CCc1ccc2ccccc2c1"}, {"compound_id": 3217374, "pref_name": "METHYL 3A-[(ETHOXYCARBONYL)OXY]-12A-HYDROXY-5\u00df-CHOLAN-24-OATE", "inchikey": "YOFASZAQCBTMOW-YCHOJBIXSA-N", "inchi": "InChI=1/C28H46O6/c1-6-33-26(31)34-19-13-14-27(3)18(15-19)8-9-20-22-11-10-21(17(2)7-12-25(30)32-5)28(22,4)24(29)16-23(20)27/h17-24,29H,6-16H2,1-5H3", "smiles": "O=C(OCC)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)OC)C4(C)C(O)CC32)C1"}, {"compound_id": 3457077, "pref_name": "7-SEC-BUTOXY-6-METHOXY-2,2,5-TRIMETHYL-2H-CHROMENE", "inchikey": "RQTQZGFLXKFQKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O3/c1-7-11(2)19-15-10-14-13(12(3)16(15)18-6)8-9-17(4,5)20-14/h8-11H,7H2,1-6H3", "smiles": "CCC(C)Oc1cc2OC(C)(C)C=Cc2c(C)c1OC"}, {"compound_id": 3450829, "pref_name": "2-(4-NITROPHENYL)-4,5,6,7-TETRAHYDROBENZO[D]ISOTHIAZOL-3(2H)-ONE", "inchikey": "HPKZZENXGRXXMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O3S/c16-13-11-3-1-2-4-12(11)19-14(13)9-5-7-10(8-6-9)15(17)18/h5-8H,1-4H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N2SC3=C(CCCC3)C2=O"}, {"compound_id": 3205310, "pref_name": "1-(1,2,3,4,5,6,7,8-OCTAHYDRO-2,8,8-TRIMETHYL-2-NAPHTHYL)ETHAN-1-ONE", "inchikey": "FYVIXTXWYBVEME-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-11(16)15(4)9-7-12-6-5-8-14(2,3)13(12)10-15/h5-10H2,1-4H3", "smiles": "O=C(C)C1(C)CC2=C(CCCC2(C)C)CC1"}, {"compound_id": 3195216, "pref_name": "2(1H)-QUINOLINONE, 4-HYDROXY-", "inchikey": "HDHQZCHIXUUSMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)", "smiles": "C1=CC=C2C(=C1)C(=CC(=O)N2)O"}, {"compound_id": 3246824, "pref_name": "5,6-DIHYDRO-2H-PYRAN-3-CARBALDEHYDE", "inchikey": "RKXCKEHBMLDWET-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c7-4-6-2-1-3-8-5-6/h2,4H,1,3,5H2", "smiles": "O=CC1=CCCOC1"}, {"compound_id": 3452225, "pref_name": "2-BENZYLIDENEAMINO-4-(4-CHLOROPHENYL)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "VXUGQXIIFYBOII-OKCVXOCRSA-N", "inchi": "InChI=1S/C26H16ClN3O/c27-20-11-8-18(9-12-20)23-21-13-10-19-7-4-14-29-24(19)25(21)31-26(22(23)15-28)30-16-17-5-2-1-3-6-17/h1-14,16,23H/b30-16+", "smiles": "Clc1ccc(cc1)C2C(=C(Oc3c2ccc4cccnc34)\\N=C\\c5ccccc5)C#N"}, {"compound_id": 3453930, "pref_name": "N-(1-(3,5-DIMETHYLBENZOYL)CYCLOHEXYL)-2,2,2-TRIFLUOROACETAMIDE", "inchikey": "JFSJOICPVBZVOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20F3NO2/c1-11-8-12(2)10-13(9-11)14(22)16(6-4-3-5-7-16)21-15(23)17(18,19)20/h8-10H,3-7H2,1-2H3,(H,21,23)", "smiles": "Cc1cc(C)cc(c1)C(=O)C2(CCCCC2)NC(=O)C(F)(F)F"}, {"compound_id": 3254615, "pref_name": "TERALLETHRIN", "inchikey": "MIZYPRIEDMSCAC-UHFFFAOYNA-N", "inchi": "InChI=1S/C17H24O3/c1-7-8-11-10(2)13(9-12(11)18)20-15(19)14-16(3,4)17(14,5)6/h7,13-14H,1,8-9H2,2-6H3/t13-/m1/s1", "smiles": "CC1=C(CC=C)C(=O)CC1OC(=O)C1C(C)(C)C1(C)C"}, {"compound_id": 3243521, "pref_name": "2-METHYLPHENANTHRENE", "inchikey": "KANLOADZXMMCQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12/c1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15/h2-10H,1H3", "smiles": "Cc1cc2ccc3ccccc3c2cc1"}, {"compound_id": 3256842, "pref_name": "ETHANAMINE, 2,2'-DITHIOBIS[N,N-DIMETHYL-, DIHYDROCHLORIDE", "inchikey": "OJNVDODUOWHJPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2S2.2ClH/c1-9(2)5-7-11-12-8-6-10(3)4;;/h5-8H2,1-4H3;2*1H", "smiles": "Cl.Cl.CN(C)CCSSCCN(C)C"}, {"compound_id": 3198841, "pref_name": "BICYCLOMYCIN", "inchikey": "WOUDXEYYJPOSNE-IGCXTIMSSA-N", "inchi": "InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10+,11-,12+/m1/s1", "smiles": "C[C@](O)(CO)[C@@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)C(=C)CCO2"}, {"compound_id": 3245325, "pref_name": "1H-IMIDAZOLE, 2-(2-CHLOROPHENYL)-4,5-BIS(3-METHOXYPHENYL)-", "inchikey": "RXAYEPUDXSKVHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19ClN2O2/c1-27-17-9-5-7-15(13-17)21-22(16-8-6-10-18(14-16)28-2)26-23(25-21)19-11-3-4-12-20(19)24/h3-14H,1-2H3,(H,25,26)", "smiles": "COc1cc(ccc1)c1c([nH]c(n1)c1c(Cl)cccc1)c1cc(OC)ccc1"}, {"compound_id": 3254248, "pref_name": "DIETHYL 5,5'-METHYLENEDIANTHRANILATE", "inchikey": "HQNXNKDEVVRPSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O4/c1-3-24-18(22)14-10-12(5-7-16(14)20)9-13-6-8-17(21)15(11-13)19(23)25-4-2/h5-8,10-11H,3-4,9,20-21H2,1-2H3", "smiles": "CCOC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OCC)ccc1N"}, {"compound_id": 3247840, "pref_name": "1,1-DICHLOROETHANE", "inchikey": "SCYULBFZEHDVBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3", "smiles": "CC(Cl)Cl"}, {"compound_id": 3450433, "pref_name": "2-((4-CHLOROPHENOXY)METHYL)-6-METHYL-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "YKYKUXJXKNYWTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNO3/c1-10-2-7-14-13(8-10)16(19)21-15(18-14)9-20-12-5-3-11(17)4-6-12/h2-8H,9H2,1H3", "smiles": "Cc1ccc2N=C(COc3ccc(Cl)cc3)OC(=O)c2c1"}, {"compound_id": 3199683, "pref_name": "4,4'-[(2-CHLOROPHENYL)METHOXYMETHYLENE]BIS[N-ETHYL-O-TOLUIDINE]", "inchikey": "GRLWPGPLHAAVLE-UHFFFAOYSA-N", "inchi": "InChI=1/C26H31ClN2O/c1-6-28-24-14-12-20(16-18(24)3)26(30-5,22-10-8-9-11-23(22)27)21-13-15-25(29-7-2)19(4)17-21/h8-17,28-29H,6-7H2,1-5H3", "smiles": "ClC=1C=CC=CC1C(OC)(C2=CC=C(NCC)C(=C2)C)C3=CC=C(NCC)C(=C3)C"}, {"compound_id": 3439007, "pref_name": "5-METHOXY-6-METHYL-4-(4-HYDROXYPHENYL)-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "IFZRYGNXIFBVJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O4/c1-7-10(12(17)19-2)11(15-13(18)14-7)8-3-5-9(16)6-4-8/h3-6,11,16H,1-2H3,(H2,14,15,18)", "smiles": "COC(=O)C1=C(C)NC(=O)NC1c2ccc(O)cc2"}, {"compound_id": 3216497, "pref_name": "5-BUTYL-O-CRESOL", "inchikey": "CUYLNCWYFSSEQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-3-4-5-10-7-6-9(2)11(12)8-10/h6-8,12H,3-5H2,1-2H3", "smiles": "CCCCc1cc(O)c(C)cc1"}, {"compound_id": 3216320, "pref_name": "(R)-M-METHOXYAMPHETAMINE", "inchikey": "VEJWNIYARKAHFI-MRVPVSSYSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7-8H,6,11H2,1-2H3/t8-/m1/s1", "smiles": "C[C@H](Cc1cccc(c1)OC)N"}, {"compound_id": 3247286, "pref_name": "CEVIMELINE SULFOXIDE", "inchikey": "CFUGNFXJXCPICM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO2S/c1-8-13-10(7-14(8)12)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3", "smiles": "CC1OC2(CN3CCC2CC3)CS1=O"}, {"compound_id": 2321660, "pref_name": "ACRIDINE", "inchikey": "DZBUGLKDJFMEHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H", "smiles": "c1ccc2nc3ccccc3cc2c1"}, {"compound_id": 3437462, "pref_name": "2,4-DIPHENYL-3-AZABICYCLO[3.3.1]NONAN-9,5'-SPIRO-1',2',4'-TRIAZOLIDINE-3'-THIONE", "inchikey": "UKGCMHSGRPNWOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4S/c26-20-23-21(25-24-20)16-12-7-13-17(21)19(15-10-5-2-6-11-15)22-18(16)14-8-3-1-4-9-14/h1-6,8-11,16-19,22,25H,7,12-13H2,(H2,23,24,26)", "smiles": "S=C1NNC2(N1)C3CCCC2C(NC3c4ccccc4)c5ccccc5"}, {"compound_id": 3257078, "pref_name": "ETHYL 3-((4-METHYLPHENYL)THIO)PROPIONATE", "inchikey": "JHQSBVMORQJICP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2S/c1-3-14-12(13)8-9-15-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3", "smiles": "CCOC(=O)CCSc1ccc(C)cc1"}, {"compound_id": 3206932, "pref_name": "2,2'-METHYLENEBIS(5-BROMO-5-NITRO-1,3-DIOXANE)", "inchikey": "IKKTUSZWZQTPMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12Br2N2O8/c10-8(12(14)15)2-18-6(19-3-8)1-7-20-4-9(11,5-21-7)13(16)17/h6-7H,1-5H2/t6-,7-,8-,9+", "smiles": "[O-][N+](=O)C1(Br)COC(CC2OCC(Br)(CO2)[N+](=O)[O-])OC1"}, {"compound_id": 3431838, "pref_name": "3-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE-4-AMINE ", "inchikey": "JPWZTNIDHIJKIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N5/c12-10-8-9(7-4-2-1-3-5-7)15-16-11(8)14-6-13-10/h1-6H,(H3,12,13,14,15,16)", "smiles": "Nc1ncnc2[nH]nc(c3ccccc3)c12"}, {"compound_id": 3259666, "pref_name": "18-CROWN-6", "inchikey": "XEZNGIUYQVAUSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2", "smiles": "C1COCCOCCOCCOCCOCCO1"}, {"compound_id": 2124715, "pref_name": "NABILONE", "inchikey": "GECBBEABIDMGGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3", "smiles": "CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21"}, {"compound_id": 3209713, "pref_name": "(S)-4-[[2-[(4-NITROPHENYL)AMINO]-2-OXO-1-(PHENYLMETHYL)ETHYL]AMINO]-4-OXOBUTYRIC ACID", "inchikey": "KNBLWBFJHZHYFG-INIZCTEOSA-N", "inchi": "InChI=1/C19H19N3O6/c23-17(10-11-18(24)25)21-16(12-13-4-2-1-3-5-13)19(26)20-14-6-8-15(9-7-14)22(27)28/h1-9,16H,10-12H2,(H,20,26)(H,21,23)(H,24,25)", "smiles": "O=C(O)CCC(=O)NC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])CC=2C=CC=CC2"}, {"compound_id": 3197465, "pref_name": "C10 ALCOHOL, 6 EO MULTIBRANCHED (TRIMER-PROPEN-OXO-ALCOHOL)", "inchikey": "PIGZXSAUONHLSA-QUKKLUBMSA-N", "inchi": "InChI=1S/C31H58O13/c1-2-3-4-5-6-7-8-9-16-36-20-21-37-22-23-38-24-25-42-30(40-18-11-14-33)27-44-31(41-19-12-15-34)28-43-29(26-35)39-17-10-13-32/h10-12,17-19,29-35H,2-9,13-16,20-28H2,1H3/b17-10+,18-11+,19-12+", "smiles": "OCC(O/C=C/CO)OCC(O/C=C/CO)OCC(O/C=C/CO)OCCOCCOCCOCCCCCCCCCC"}, {"compound_id": 2321565, "pref_name": "AZD-9496", "inchikey": "DFBDRVGWBHBJNR-BBNFHIFMSA-N", "inchi": "InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1", "smiles": "C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F"}, {"compound_id": 3443228, "pref_name": "1-CYCLOPROPYL-7-(4-ETHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "SAGMQAFQBYWUPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3/c1-2-20-7-9-21(10-8-20)14-5-6-15-17(11-14)22(13-3-4-13)12-16(18(15)23)19(24)25/h5-6,11-13H,2-4,7-10H2,1H3,(H,24,25)", "smiles": "CCN1CCN(CC1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O"}, {"compound_id": 2123957, "pref_name": "EZOGABINE", "inchikey": "PCOBBVZJEWWZFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)", "smiles": "CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N"}, {"compound_id": 3198473, "pref_name": "[SECO\u20104/5]MC\u2010HTYR", "inchikey": "WTVAONJAVUUYCZ-CWXGWYCISA-N", "inchi": "InChI=1S/C53H76N10O14/c1-29(27-30(2)42(77-8)28-36-13-10-9-11-14-36)16-22-38(54)31(3)45(66)61-41(51(73)74)24-25-43(65)63(7)34(6)48(69)58-33(5)47(68)59-39(23-19-35-17-20-37(64)21-18-35)49(70)62-44(52(75)76)32(4)46(67)60-40(50(71)72)15-12-26-57-53(55)56/h9-11,13-14,16-18,20-22,27,30-33,38-42,44,64H,6,12,15,19,23-26,28,54H2,1-5,7-8H3,(H,58,69)(H,59,68)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H,75,76)(H4,55,56,57)/b22-16+,29-27+/t30-,31-,32-,33+,38-,39-,40-,41+,42-,44+/m0/s1", "smiles": "N[C@@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC1=CC=CC=C1)[C@H](C)C(N[C@@H](C(O)=O)CCC(N(C)C(C(N[C@H](C)C(N[C@@H](CCC2=CC=C(O)C=C2)C(N[C@@H](C(O)=O)[C@H](C)C(N[C@@H](CCCNC(N)=N)C(O)=O)=O)=O)=O)=O)=C)=O)=O"}, {"compound_id": 3429117, "pref_name": "5-{2-[4-(2,3-DIMETHYL-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-1H-BENZOTRIAZOLE ", "inchikey": "IOUSMYRYFCYRJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N5/c1-15-4-3-5-20(16(15)2)25-12-10-24(11-13-25)9-8-17-6-7-18-19(14-17)22-23-21-18/h3-7,14H,8-13H2,1-2H3,(H,21,22,23)", "smiles": "Cc1cccc(N2CCN(CCc3ccc4[nH]nnc4c3)CC2)c1C"}, {"compound_id": 3457159, "pref_name": "METHYL 3-CHLORO-4-(3,4-DICHLOROPHENYLSULFONAMIDO)BENZOATE", "inchikey": "XBIZZHOSFUXUMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl3NO4S/c1-22-14(19)8-2-5-13(12(17)6-8)18-23(20,21)9-3-4-10(15)11(16)7-9/h2-7,18H,1H3", "smiles": "COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(Cl)c1"}, {"compound_id": 3209263, "pref_name": "TEBUQUINE", "inchikey": "BCHMRNALCJISMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25Cl2N3O/c1-26(2,3)30-15-17-12-20(14-22(25(17)32)16-4-6-18(27)7-5-16)31-23-10-11-29-24-13-19(28)8-9-21(23)24/h4-14,30,32H,15H2,1-3H3,(H,29,31)", "smiles": "CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)cc(c1O)c4ccc(Cl)cc4"}, {"compound_id": 3460788, "pref_name": "(E)-METHYL3-(4-CHLOROPHENYL)-2-((4-(4-METHOXYPHENYL)-5-OXO-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)ACRYLATE", "inchikey": "JELBDUKHAGJJDA-SDNWHVSQSA-N", "inchi": "InChI=1S/C19H17ClN4O4/c1-27-17-9-7-16(8-10-17)24-19(26)23(21-22-24)12-14(18(25)28-2)11-13-3-5-15(20)6-4-13/h3-11H,12H2,1-2H3/b14-11+", "smiles": "COC(=O)\\C(=C\\c1ccc(Cl)cc1)\\CN2N=NN(C2=O)c3ccc(OC)cc3"}, {"compound_id": 2127845, "pref_name": "PIPERAQUINE", "inchikey": "UCRHFBCYFMIWHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2", "smiles": "Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1"}, {"compound_id": 2321453, "pref_name": "ETAZOLATE", "inchikey": "OPQRBXUBWHDHPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)", "smiles": "CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C"}, {"compound_id": 3458082, "pref_name": "N-(2,3-DIMETHYL-PHENYL)-4-(1H-INDOL-3-YLAZO)-BENZAMIDE", "inchikey": "UPVRJUNNSDINHZ-RQZHXJHFSA-N", "inchi": "InChI=1S/C23H20N4O/c1-15-6-5-9-20(16(15)2)25-23(28)17-10-12-18(13-11-17)26-27-22-14-24-21-8-4-3-7-19(21)22/h3-14,24H,1-2H3,(H,25,28)/b27-26-", "smiles": "Cc1cccc(NC(=O)c2ccc(cc2)N=Nc3c[nH]c4ccccc34)c1C"}, {"compound_id": 3210197, "pref_name": "9,10-BIS(ACETOXY)OCTADECANOIC ACID", "inchikey": "LARFWTRXFFKXOV-UHFFFAOYSA-N", "inchi": "InChI=1/C22H40O6/c1-4-5-6-7-9-12-15-20(27-18(2)23)21(28-19(3)24)16-13-10-8-11-14-17-22(25)26/h20-21H,4-17H2,1-3H3,(H,25,26)", "smiles": "O=C(OC(CCCCCCCC(=O)O)C(OC(=O)C)CCCCCCCC)C"}, {"compound_id": 3193713, "pref_name": "CALCITONIN, EEL", "inchikey": "VSHJAJRPRRNBEK-LMVCGNDWSA-N", "inchi": 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"C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H](CO[C@H]4OC(=O)[C@@]56CC[C@@]7(C(=CC[C@H]8[C@]7(C[C@H]([C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)O)C)[C@@H]5CC(CC6)(C)C)C)O)O)C)O)O)O)O"}, {"compound_id": 3203670, "pref_name": "9-METHYLADENINE", "inchikey": "WRXCXOUDSPTXNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)", "smiles": "Cn1cnc2c(N)ncnc12"}, {"compound_id": 3208094, "pref_name": "N-(3-AMINOPROPYL)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-PENTADECAFLUOROOCTANAMIDE", "inchikey": "YIQVOMZDSOSAQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9F15N2O/c12-5(13,4(29)28-3-1-2-27)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h1-3,27H2,(H,28,29)", "smiles": "NCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3236388, "pref_name": "1,1'-(4-CHLOROBUTYLIDENE)BIS[4-FLUOROBENZENE]", "inchikey": 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"2-(12-HYDROXY-9-(3-HYDROXY-3-(2-HYDROXYPHENYL)ACRYLOYL)-10,11-DIMETHOXY-3-(METHOXYCARBONYL)-1-OXO-1H-NAPHTHO[2,3-G]ISOCHROMEN-8-YL)ACETIC ACID", "inchikey": "GGEDVBUCHDZLTH-MOSHPQCFSA-N", "inchi": "InChI=1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-", "smiles": "COC(=O)C1=Cc2cc3cc4cc(CC(=O)O)c(C(=O)\\C=C(/O)\\c5ccccc5O)c(OC)c4c(OC)c3c(O)c2C(=O)O1"}, {"compound_id": 3427839, "pref_name": "2,7-BIS[3-(PIPERIDINO)PROPIONAMIDO]-9-FLUORENONE ", "inchikey": "LJBYBNLKTJQOOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H36N4O3/c34-27(11-17-32-13-3-1-4-14-32)30-21-7-9-23-24-10-8-22(20-26(24)29(36)25(23)19-21)31-28(35)12-18-33-15-5-2-6-16-33/h7-10,19-20H,1-6,11-18H2,(H,30,34)(H,31,35)", "smiles": "O=C(CCN1CCCCC1)Nc2ccc3c(c2)C(=O)c4cc(NC(=O)CCN5CCCCC5)ccc34"}, {"compound_id": 3196599, "pref_name": "C15 ALCOHOL, 6 EO, 1 PO", "inchikey": "ANDMGKVUABLKMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-37-29-30(2)38-28-27-36-26-25-35-24-23-34-22-21-33-20-19-32-18-16-31/h30-31H,3-29H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCOCC(OCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3257156, "pref_name": "3,5,5,7-TETRAMETHYLTRICYCLO[6.4.0.22,7]DODECAN-3-OL", "inchikey": "OBEFTXLFFJYKLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O/c1-13-8-11-15(4,12-14(13,2)3)16(17)9-6-5-7-10-16/h5-6,13,17H,7-12H2,1-4H3", "smiles": "CC1CCC(C)(CC1(C)C)C2(O)CCC=CC2"}, {"compound_id": 3459449, "pref_name": "4-[5-(4-BROMO-BENZYLSULFANYL)-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE", "inchikey": "JTDKJIREQPKEGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15BrN4S/c21-17-8-6-15(7-9-17)14-26-20-24-23-19(16-10-12-22-13-11-16)25(20)18-4-2-1-3-5-18/h1-13H,14H2", "smiles": "Brc1ccc(CSc2nnc(c3ccncc3)n2c4ccccc4)cc1"}, {"compound_id": 3243210, "pref_name": "EMAMECTIN B1B", "inchikey": "DXIOOXFZLKCVHK-VAUHGISYSA-N", "smiles": "[H][C@@]12OCC3=C/C=C/[C@H](C)[C@H](O[C@@]4([H])C[C@H](OC)[C@@H](O[C@@]5([H])C[C@H](OC)[C@H](NC)[C@H](C)O5)[C@H](C)O4)C(C)=CC[C@]4([H])C[C@@]([H])(C[C@@]5(O[C@H](C(C)C)[C@@H](C)C=C5)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O"}, {"compound_id": 3429107, "pref_name": "BAICALEIN TRIMETHYL ETHER", "inchikey": "HJNJAUYFFFOFBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3", "smiles": "COc1cc2OC(=CC(=O)c2c(OC)c1OC)c3ccccc3"}, {"compound_id": 3430028, "pref_name": "ALPHA-HUMULONE", "inchikey": "FAMPSKZZVDUYOS-HRGUGZIWSA-N", "inchi": "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+", "smiles": "C\\C\\1=C/CC(C)(C)\\C=C\\C\\C(=C\\CC1)\\C"}, {"compound_id": 3427620, "pref_name": "{1-[(S)-4-(BENZENESULFONYL-METHYL-AMINO)-3-PHENYL-BUTYL]-PIPERIDIN-4-YL}-METHYL-CARBAMIC ACID BENZYL ESTER ", "inchikey": "NWQXLBPAPDKSFG-MUUNZHRXSA-N", "inchi": "InChI=1S/C31H39N3O4S/c1-32(39(36,37)30-16-10-5-11-17-30)24-28(27-14-8-4-9-15-27)18-21-34-22-19-29(20-23-34)33(2)31(35)38-25-26-12-6-3-7-13-26/h3-17,28-29H,18-25H2,1-2H3/t28-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC(CC1)N(C)C(=O)OCc2ccccc2)c3ccccc3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3450579, "pref_name": "N-(BIPHENYL-2-YL)-2-CHLOROBENZAMIDE", "inchikey": "ABZKCVOAZRCEHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClNO/c20-17-12-6-4-11-16(17)19(22)21-18-13-7-5-10-15(18)14-8-2-1-3-9-14/h1-13H,(H,21,22)", "smiles": "Clc1ccccc1C(=O)Nc2ccccc2c3ccccc3"}, {"compound_id": 3440235, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(3-FLUOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "ZZMNEDCXQRDJTR-NLRVBDNBSA-N", "inchi": "InChI=1S/C29H27FN2O5/c1-19(33)32-28(21-8-6-9-23(30)15-21)16-27(31-32)20-11-13-24(14-12-20)37-17-22-7-4-5-10-25(22)26(18-35-2)29(34)36-3/h4-15,18,28H,16-17H2,1-3H3/b26-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4cccc(F)c4)C(=O)C"}, {"compound_id": 3442211, "pref_name": "4,6-DIMETHYLCOUMARANONE", "inchikey": "PRPSHVVAZDXSJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-6-3-7(2)10-8(11)5-12-9(10)4-6/h3-4H,5H2,1-2H3", "smiles": "Cc1cc(C)c2C(=O)COc2c1"}, {"compound_id": 3208268, "pref_name": "ACETAMIDE, N-(5-HYDROXY-1-NAPHTHALENYL)-", "inchikey": "BVGSTJDGMQHVGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-8(14)13-11-6-2-5-10-9(11)4-3-7-12(10)15/h2-7,15H,1H3,(H,13,14)", "smiles": "CC(=O)Nc1cccc2c1cccc2O"}, {"compound_id": 3214596, "pref_name": "FURAN", "inchikey": "YLQBMQCUIZJEEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H", "smiles": "c1ccoc1"}, {"compound_id": 3437992, "pref_name": "4-BROMO-2-((PHENYLIMINO)METHYL)PHENOL", "inchikey": "UBWNXKBHOIRKNG-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H10BrNO/c14-11-6-7-13(16)10(8-11)9-15-12-4-2-1-3-5-12/h1-9,16H/b15-9+", "smiles": "Oc1ccc(Br)cc1\\C=N\\c2ccccc2"}, {"compound_id": 3239625, "pref_name": "METHYL 3-BROMO-2-(BROMOMETHYL)PROPIONATE", "inchikey": "USXVPPOARMSYGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Br2O2/c1-9-5(8)4(2-6)3-7/h4H,2-3H2,1H3", "smiles": "COC(=O)C(CBr)CBr"}, {"compound_id": 3445228, "pref_name": "TRIGILLETIMINE", "inchikey": "YOVHRCLKMFXYAW-MHZLTWQESA-N", "inchi": "InChI=1S/C35H32N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,27H,10-15H2,1-3H3/t27-/m0/s1", "smiles": "COc1ccc2C[C@@H]3N(C)CCc4cc5Oc6c(OC)cc7CCN=C(Cc8ccc(Oc1c2)cc8)c7c6Oc5cc34"}, {"compound_id": 3250755, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 2-HYDROXYETHYL ESTER", "inchikey": "MUHFRORXWCGZGE-KTKRTIGZSA-N", "inchi": "InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h9-10,21H,2-8,11-19H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCCO"}, {"compound_id": 3447277, "pref_name": "N-(4-CHLOROPHENYL)-5-ETHYL-4-(ETHYLTHIO)-N-ISOPROPYL-3-OXOISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "TUYBBIIPOHTTBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClN2O3S/c1-5-14-15(24-6-2)16(21)20(23-14)17(22)19(11(3)4)13-9-7-12(18)8-10-13/h7-11H,5-6H2,1-4H3", "smiles": "CCSC1=C(CC)ON(C(=O)N(C(C)C)c2ccc(Cl)cc2)C1=O"}, {"compound_id": 3208151, "pref_name": "5-ETHYLDIHYDRO-2-THIOXO-5-(P-TOLYL)PYRIMIDINE-4,6(1H,5H)-DIONE", "inchikey": "FOKRXEOEPBXDII-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2S/c1-3-13(9-6-4-8(2)5-7-9)10(16)14-12(18)15-11(13)17/h4-7H,3H2,1-2H3,(H2,14,15,16,17,18)", "smiles": "CCC1(C(=O)NC(=S)NC1=O)c1ccc(C)cc1"}, {"compound_id": 3252713, "pref_name": "N,N-DIMETHYLOCTADECYLAMINE N-OXIDE", "inchikey": "UTTVXKGNTWZECK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)22/h4-20H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)[O-]"}, {"compound_id": 3249628, "pref_name": "N-(4,6-DIMETHYL-2-PYRIMIDINYL)-4-(METHYLENEAMINO)BENZENESULPHONAMIDE", "inchikey": "XVGRQSRINPTMTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O2S/c1-9-8-10(2)16-13(15-9)17-20(18,19)12-6-4-11(14-3)5-7-12/h4-8H,3H2,1-2H3,(H,15,16,17)", "smiles": "Cc1cc(C)nc(NS(=O)(=O)c2ccc(cc2)N=C)n1"}, {"compound_id": 3196604, "pref_name": "CHEMBL32362", "inchikey": "OYAQUBKYAKSHOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h7-12,19-20H,3-6H2,1-2H3", "smiles": "CCCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CCC)O"}, {"compound_id": 3241311, "pref_name": "2,2-DIMETHYLBUTANOL", "inchikey": "XRMVWAKMXZNZIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-4-6(2,3)5-7/h7H,4-5H2,1-3H3", "smiles": "CCC(C)(C)CO"}, {"compound_id": 3443290, "pref_name": "6-(4-(3,4-DIMETHOXYBENZYLAMINO)PHENYL)-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE", "inchikey": "YJVNKWHJZLGQGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O3/c1-24-17-9-3-13(11-18(17)25-2)12-20-15-6-4-14(5-7-15)16-8-10-19(23)22-21-16/h3-7,9,11,20H,8,10,12H2,1-2H3,(H,22,23)", "smiles": "COc1ccc(CNc2ccc(cc2)C3=NNC(=O)CC3)cc1OC"}, {"compound_id": 3250158, "pref_name": "D-XYLOSE", "inchikey": "PYMYPHUHKUWMLA-VPENINKCSA-N", "inchi": "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1", "smiles": "O=C[C@H](O)[C@@H](O)[C@H](O)CO"}, {"compound_id": 3259676, "pref_name": "CORTOLONE", "inchikey": "JXCOSKURGJMQSG-AZQJGLEESA-N", "inchi": "InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1", "smiles": "C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CC[C@](O)([C@@H](O)CO)[C@@]4(C)CC(=O)[C@H]23"}, {"compound_id": 3427123, "pref_name": "DIMETHYL 5-FORMYL-3-ISOPROPYL-1H-PYRROLE-2,4-DICARBOXYLATE", "inchikey": "VBRZFNBAUCSVRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO5/c1-6(2)8-9(11(15)17-3)7(5-14)13-10(8)12(16)18-4/h5-6,13H,1-4H3", "smiles": "COC(=O)c1[nH]c(C=O)c(C(=O)OC)c1C(C)C"}, {"compound_id": 3222442, "pref_name": "4-((4-AMINO-3,5-DIISOPROPYLPHENYL)METHYL)-2-((4-AMINOPHENYL)METHYL)ANILINE", "inchikey": "ODLIBBBOKDCNDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H33N3/c1-16(2)23-14-20(15-24(17(3)4)26(23)29)11-19-7-10-25(28)21(13-19)12-18-5-8-22(27)9-6-18/h5-10,13-17H,11-12,27-29H2,1-4H3", "smiles": "CC(C)c1cc(Cc2cc(Cc3ccc(N)cc3)c(N)cc2)cc(C(C)C)c1N"}, {"compound_id": 3441417, "pref_name": "1-BUTYLOXY-3-METHOXYBENZENE", "inchikey": "WSKZNCFDZYXAON-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-3-4-8-13-11-7-5-6-10(9-11)12-2/h5-7,9H,3-4,8H2,1-2H3", "smiles": "CCCCOc1cccc(OC)c1"}, {"compound_id": 3234583, "pref_name": "1-(6-ISOCYANATOHEXYL)-3,5-BIS(3-ISOCYANATO-P-TOLYL)-1,3,5-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "OOOQVEARCWMCMR-UHFFFAOYSA-N", "inchi": "InChI=1/C26H24N6O6/c1-18-7-9-20(13-22(18)28-16-34)31-24(36)30(12-6-4-3-5-11-27-15-33)25(37)32(26(31)38)21-10-8-19(2)23(14-21)29-17-35/h7-10,13-14H,3-6,11-12H2,1-2H3", "smiles": "O=C=NC1=CC(=CC=C1C)N2C(=O)N(C(=O)N(C2=O)CCCCCCN=C=O)C3=CC=C(C(N=C=O)=C3)C"}, {"compound_id": 3459491, "pref_name": "2-(5-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-3-(4-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)THIAZOL-4(5H)-ONE", "inchikey": "HTVDWNUFDTXFNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19ClN4O2S/c1-13-3-8-18-15(9-13)10-17(22(24)25-18)20-11-19(14-4-6-16(30-2)7-5-14)27-28(20)23-26-21(29)12-31-23/h3-10,20H,11-12H2,1-2H3", "smiles": "COc1ccc(cc1)C2=NN(C(C2)c3cc4cc(C)ccc4nc3Cl)C5=NC(=O)CS5"}, {"compound_id": 3222776, "pref_name": "5-BROMOVALERIC ACID", "inchikey": "WNXNUPJZWYOKMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9BrO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)", "smiles": "OC(=O)CCCCBr"}, {"compound_id": 3457818, "pref_name": "2-(3,4-DIMETHOXYBENZYLIDENE)-N-(2-CHLOROPHENYL)HYDRAZINE CARBOXAMIDE", "inchikey": "NUDVHLVJLOQMAT-VCHYOVAHSA-N", "inchi": "InChI=1S/C16H16ClN3O3/c1-22-14-8-7-11(9-15(14)23-2)10-18-20-16(21)19-13-6-4-3-5-12(13)17/h3-10H,1-2H3,(H2,19,20,21)/b18-10+", "smiles": "COc1ccc(\\C=N\\NC(=O)Nc2ccccc2Cl)cc1OC"}, {"compound_id": 3208290, "pref_name": "7-METHYLTRYPTAMINE", "inchikey": "SGGBZKQTWMKXHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2/c1-8-3-2-4-10-9(5-6-12)7-13-11(8)10/h2-4,7,13H,5-6,12H2,1H3", "smiles": "Cc1cccc2c1[nH]cc2CCN"}, {"compound_id": 3234648, "pref_name": "1-BENZYL-4-((4-CHLOROPHENYL)AMINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "AEKOWUCMHAZKCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN3O/c20-16-6-8-17(9-7-16)22-19(18(21)24)10-12-23(13-11-19)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H2,21,24)", "smiles": "NC(=O)C1(CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1"}, {"compound_id": 3221708, "pref_name": "1,3,5-TRICHLORO-2,4-DINITROBENZENE", "inchikey": "BPMOJGOPWSCNHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HCl3N2O4/c7-2-1-3(8)6(11(14)15)4(9)5(2)10(12)13/h1H", "smiles": "[O-][N+](=O)c1c(Cl)c(c(Cl)cc1Cl)[N+](=O)[O-]"}, {"compound_id": 2319054, "pref_name": "NIVOCASAN", "inchikey": "VYFGDLGHHBUDTQ-ZLGUVYLKSA-N", "inchi": "InChI=1S/C21H22FN3O5/c1-12(2)20(19(27)24-16-9-17(26)29-21(16,28)11-22)10-15(25-30-20)18-14-6-4-3-5-13(14)7-8-23-18/h3-8,12,16,28H,9-11H2,1-2H3,(H,24,27)/t16-,20+,21+/m0/s1", "smiles": "CC(C)[C@@]1(C(=O)N[C@H]2CC(=O)O[C@]2(O)CF)CC(c2nccc3ccccc23)=NO1"}, {"compound_id": 3441203, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYL-N'-(2,2,2-TRIFLUOROETHOXYSULFANYL)BENZOHYDRAZIDE", "inchikey": "YAQSQMSMPRCJFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29F3N2O3S/c1-7-18-8-10-19(11-9-18)22(31)29(33-32-15-24(25,26)27)28(23(4,5)6)21(30)20-13-16(2)12-17(3)14-20/h8-14H,7,15H2,1-6H3", "smiles": "CCc1ccc(cc1)C(=O)N(SOCC(F)(F)F)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C"}, {"compound_id": 3242190, "pref_name": "N-ETHYL-4-MENTHANE-3-CARBOXAMIDE", "inchikey": "VUNOFAIHSALQQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15)", "smiles": "CCNC(=O)C1CC(C)CCC1C(C)C"}, {"compound_id": 3444789, "pref_name": "T(3)-ISOPROPYL-R(2),C(6)-DI-2'-FURANYLPIPERIDIN-4-ONE OXIME", "inchikey": "NDKVMQZWCKPDQP-LDADJPATSA-N", "inchi": "InChI=1S/C16H20N2O3/c1-10(2)15-12(18-19)9-11(13-5-3-7-20-13)17-16(15)14-6-4-8-21-14/h3-8,10-11,15-17,19H,9H2,1-2H3/b18-12+", "smiles": "CC(C)C1C(NC(C/C/1=N\\O)c2occc2)c3occc3"}, {"compound_id": 3257833, "pref_name": "SUNEPITRON", "inchikey": "UXWBIYCPUVWKHP-KBPBESRZSA-N", "inchi": "InChI=1S/C17H23N5O2/c23-15-4-5-16(24)22(15)11-13-2-3-14-12-21(9-8-20(14)10-13)17-18-6-1-7-19-17/h1,6-7,13-14H,2-5,8-12H2/t13-,14-/m0/s1", "smiles": "[Cl-].O=C1CCC(=O)N1C[C@H]2CC[C@H]3CN(CCN3C2)c4ncccn4.[H+]"}, {"compound_id": 3459093, "pref_name": "2-{3-[5-(5'-FLUORO-2'-METHOXYBIPHENYL-3-YL)-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL]PROPYL}-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "XVPULOMLBCNEFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20FN3O5/c1-34-22-11-10-18(27)15-21(22)16-6-4-7-17(14-16)23-28-30(26(33)35-23)13-5-12-29-24(31)19-8-2-3-9-20(19)25(29)32/h2-4,6-11,14-15H,5,12-13H2,1H3", "smiles": "COc1ccc(F)cc1c2cccc(c2)C3=NN(CCCN4C(=O)c5ccccc5C4=O)C(=O)O3"}, {"compound_id": 3242798, "pref_name": "SODIUM HEXADECYL SULPHATE", "inchikey": "GGHPAKFFUZUEKL-UHFFFAOYSA-M", "inchi": "InChI=1/C16H34O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCCCCCCOS(=O)(=O)[O-]"}, {"compound_id": 3196514, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 11 EO", "inchikey": "QMVJHWWLPAEDHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H72O13/c1-3-4-5-6-7-8-9-10-11-12-14-39-16-18-41-20-22-43-24-26-45-28-30-47-32-34-49-35-33-48-31-29-46-27-25-44-23-21-42-19-17-40-15-13-36(37)38-2/h3-35H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3253971, "pref_name": "2-METHYL-2-(6-METHYLHEPT-6-ENYL)-1,3-DIOXOLANE", "inchikey": "DEFCHNJPYHQGCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-11(2)7-5-4-6-8-12(3)13-9-10-14-12/h1,4-10H2,2-3H3", "smiles": "CC(=C)CCCCCC1(C)OCCO1"}, {"compound_id": 3442442, "pref_name": "L-LYSINE-2,4-DICHLOROPHENOXYBUTYRIC ACID", "inchikey": "ZQHPGZUEEVCQHM-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H22Cl2N2O4/c17-11-6-7-14(12(18)10-11)24-9-3-5-15(21)20-8-2-1-4-13(19)16(22)23/h6-7,10,13H,1-5,8-9,19H2,(H,20,21)(H,22,23)/t13-/m0/s1", "smiles": "N[C@@H](CCCCNC(=O)CCCOc1ccc(Cl)cc1Cl)C(=O)O"}, {"compound_id": 2128011, "pref_name": "REFAMETINIB", "inchikey": "RDSACQWTXKSHJT-NSHDSACASA-N", "inchi": "InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1", "smiles": "COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1"}, {"compound_id": 3453192, "pref_name": "BROMODODECYL-3BETA-HYDROXY-URS-12-EN-28-OATE", "inchikey": "JXNTXAKTUXWTBG-SEBWJLTRSA-N", "inchi": "InChI=1S/C42H71BrO3/c1-30-20-25-42(37(45)46-29-17-15-13-11-9-8-10-12-14-16-28-43)27-26-40(6)32(36(42)31(30)2)18-19-34-39(5)23-22-35(44)38(3,4)33(39)21-24-41(34,40)7/h18,30-31,33-36,44H,8-17,19-29H2,1-7H3/t30-,31+,33+,34-,35+,36+,39+,40-,41-,42+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCCCCCCCCCCCCBr"}, {"compound_id": 3445496, "pref_name": "1-(4-(ETHYLAMINO)PHENOXY)-3-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)PROPAN-2-OL", "inchikey": "IWYTUWMBDRWLJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33F3N2O3/c1-3-32-23-11-15-25(16-12-23)35-20-24(34)19-33(2)18-17-27(21-7-5-4-6-8-21)36-26-13-9-22(10-14-26)28(29,30)31/h4-16,24,27,32,34H,3,17-20H2,1-2H3", "smiles": "CCNc1ccc(OCC(O)CN(C)CCC(Oc2ccc(cc2)C(F)(F)F)c3ccccc3)cc1"}, {"compound_id": 3228003, "pref_name": "DISODIUM 6-HYDROXY-5-[[4-[[4-(PHENYLAMINO)-3-SULPHONATOPHENYL]AZO]NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "WXUZMLVSQROLEX-UHFFFAOYSA-L", "inchi": "InChI=1/C32H23N5O7S2.2Na/c38-30-17-10-20-18-23(45(39,40)41)12-13-24(20)32(30)37-36-28-16-15-27(25-8-4-5-9-26(25)28)35-34-22-11-14-29(31(19-22)46(42,43)44)33-21-6-2-1-3-7-21;;/h1-19,33,38H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC(O)=C2N=NC3=CC=C(N=NC4=CC=C(NC=5C=CC=CC5)C(=C4)S(=O)(=O)[O-])C=6C=CC=CC36)=C1"}, {"compound_id": 3200581, "pref_name": "CYCLOPROPYL ISOTHIOCYANATE", "inchikey": "JGFBQFKZKSSODQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2", "smiles": "S=C=NC1CC1"}, {"compound_id": 3456113, "pref_name": "HERBOXIDIENE METHYL ESTER", "inchikey": "HMHMUCAMCRPACN-DGJNZOEVSA-N", "inchi": "InChI=1S/C26H44O6/c1-16(15-26(6)25(32-26)19(4)24(30-8)20(5)27)10-9-11-17(2)23-18(3)12-13-21(31-23)14-22(28)29-7/h9-11,16,18-21,23-25,27H,12-15H2,1-8H3/b10-9+,17-11+/t16-,18+,19-,20-,21-,23-,24-,25-,26-/m1/s1", "smiles": "CO[C@@H]([C@@H](C)O)[C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)\\C=C\\C=C(/C)\\[C@H]2O[C@@H](CC(=O)OC)CC[C@@H]2C"}, {"compound_id": 3259341, "pref_name": "BENZENE, 1,1',1''-METHYLIDYNETRIS[4-ISOCYANATO-", "inchikey": "LTIKIBFTASQKMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13N3O3/c26-13-23-19-7-1-16(2-8-19)22(17-3-9-20(10-4-17)24-14-27)18-5-11-21(12-6-18)25-15-28/h1-12,22H", "smiles": "O=C=Nc1ccc(cc1)C(c1ccc(cc1)N=C=O)c1ccc(cc1)N=C=O"}, {"compound_id": 3232776, "pref_name": "3-METHYLHEXANOIC ACID", "inchikey": "NZQMQVJXSRMTCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-3-4-6(2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)", "smiles": "CCCC(C)CC(=O)O;CCCC(C)CC(O)=O"}, {"compound_id": 3243098, "pref_name": "DIBENZYL DIAZENE-1,2-DICARBOXYLATE", "inchikey": "IRJKSAIGIYODAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O4/c19-15(21-11-13-7-3-1-4-8-13)17-18-16(20)22-12-14-9-5-2-6-10-14/h1-10H,11-12H2/b18-17-", "smiles": "O=C(OCc1ccccc1)N=NC(=O)OCc1ccccc1"}, {"compound_id": 2319440, "pref_name": "ITASETRON", "inchikey": "RWXRJSRJIITQAK-ZSBIGDGJSA-N", "inchi": "InChI=1S/C16H20N4O2/c1-19-11-6-7-12(19)9-10(8-11)17-15(21)20-14-5-3-2-4-13(14)18-16(20)22/h2-5,10-12H,6-9H2,1H3,(H,17,21)(H,18,22)/t10-,11+,12-", "smiles": "CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)n1c(=O)[nH]c3ccccc31)C2"}, {"compound_id": 3439135, "pref_name": "2-AMINO-4-(COUMARIN-3YL)-6-(4-BROMOPHENYL)PYRIMIDINE", "inchikey": "SLGCUSJEGJXDCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12BrN3O2/c20-13-7-5-11(6-8-13)15-10-16(23-19(21)22-15)14-9-12-3-1-2-4-17(12)25-18(14)24/h1-10H,(H2,21,22,23)", "smiles": "Nc1nc(cc(n1)c2ccc(Br)cc2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3226079, "pref_name": "N-(BENZYLOXYCARBONYL)-O-BENZYL-L-SERINE", "inchikey": "CYYRLHUAMWRBHC-INIZCTEOSA-N", "inchi": "InChI=1/C18H19NO5/c20-17(21)16(13-23-11-14-7-3-1-4-8-14)19-18(22)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,22)(H,20,21)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)O)COCC=2C=CC=CC2"}, {"compound_id": 3452979, "pref_name": "N-(4-ACETYLAMINO-PHENYL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "PYTJKXVYIGIGMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O5S/c1-12(26)22-14-6-8-15(9-7-14)23-18(27)11-31-21-25-24-19(30-21)16-10-13-4-2-3-5-17(13)29-20(16)28/h2-10H,11H2,1H3,(H,22,26)(H,23,27)", "smiles": "CC(=O)Nc1ccc(NC(=O)CSc2oc(nn2)C3=Cc4ccccc4OC3=O)cc1"}, {"compound_id": 3451126, "pref_name": "(E)-7-HYDROXY-2-(3,4,5-TRIHYDROXYSTYRYL)-4H-CHROMEN-4-ONE", "inchikey": "ZDRHYRLHRQLQRT-HNQUOIGGSA-N", "inchi": "InChI=1S/C17H12O6/c18-10-2-4-12-13(19)8-11(23-16(12)7-10)3-1-9-5-14(20)17(22)15(21)6-9/h1-8,18,20-22H/b3-1+", "smiles": "Oc1ccc2C(=O)C=C(Oc2c1)\\C=C\\c3cc(O)c(O)c(O)c3"}, {"compound_id": 3236587, "pref_name": "N-[N-[(PHENYLMETHOXY)CARBONYL]-L-ISOLEUCYL]GLYCINE", "inchikey": "RWAYODJQGJVQGX-IAXJKZSUSA-N", "inchi": "InChI=1/C16H22N2O5/c1-3-11(2)14(15(21)17-9-13(19)20)18-16(22)23-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)", "smiles": "CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O"}, {"compound_id": 3262031, "pref_name": "SODIUM 2,3-DIHYDRO-A-HYDROXY-1,5-DIMETHYL-3-OXO-2-PHENYL-1H-PYRAZOLE-4-METHANESULPHONATE", "inchikey": "QSWGFQRUXYZFIS-UHFFFAOYSA-M", "inchi": "InChI=1/C12H14N2O5S.Na/c1-8-10(12(16)20(17,18)19)11(15)14(13(8)2)9-6-4-3-5-7-9;/h3-7,12,16H,1-2H3,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=C1C(=C(N(N1C=2C=CC=CC2)C)C)C(O)S(=O)(=O)[O-]"}, {"compound_id": 3212605, "pref_name": "BISPHENOL A BIS(2-HYDROXYETHYL ETHER) DIACRYLATE", "inchikey": "XWUNIDGEMNBBAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28O6/c1-5-23(26)30-17-15-28-21-11-7-19(8-12-21)25(3,4)20-9-13-22(14-10-20)29-16-18-31-24(27)6-2/h5-14H,1-2,15-18H2,3-4H3", "smiles": "CC(C)(c1ccc(OCCOC(=O)C=C)cc1)c1ccc(OCCOC(=O)C=C)cc1"}, {"compound_id": 3254891, "pref_name": "2-PROPANOL, 1,1-(HYDROXYIMINO)BIS-", "inchikey": "IBLXQORUIPXUKB-SCSAIBSYSA-N", "inchi": "InChI=1S/C4H8N2O3/c7-4(3-6-9)1-2-5-8/h4,7H,1-3H2/t4-/m1/s1", "smiles": "O/N=C/C[C@@H](O)C=NO"}, {"compound_id": 3433423, "pref_name": "2-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]ACETIC ACID BUTYL ESTER", "inchikey": "MRNRXJNPQJWIQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN5O4/c1-4-6-9-29-18(26)13-23-12-16(25(27)28)19(22(3)14-23)24(5-2)11-15-7-8-17(20)21-10-15/h7-8,10H,4-6,9,11-14H2,1-3H3", "smiles": "CCCCOC(=O)CN1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2"}, {"compound_id": 3198269, "pref_name": "2-BROMO-6-METHOXYNAPHTHALENE", "inchikey": "AYFJBMBVXWNYLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9BrO/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h2-7H,1H3", "smiles": "COc1ccc2cc(Br)ccc2c1"}, {"compound_id": 3253424, "pref_name": "PHENOL, 4-[[4-[(3-NITROPHENYL)AZO]PHENYL]AZO]-", "inchikey": "HFFLNPOQMNVCOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N5O3/c24-18-10-8-15(9-11-18)20-19-13-4-6-14(7-5-13)21-22-16-2-1-3-17(12-16)23(25)26/h1-12,19H/b22-21-", "smiles": "[O-][N+](=O)c1cccc(c1)N=Nc1ccc(NN=C2C=CC(=O)C=C2)cc1"}, {"compound_id": 3226192, "pref_name": "3-[3,3,3-TRIMETHYL-1,1-BIS[(TRIMETHYLSILYL)OXY]DISILOXANYL]PROPYL METHACRYLATE", "inchikey": "BESKSSIEODQWBP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H38O5Si4/c1-15(2)16(17)18-13-12-14-25(19-22(3,4)5,20-23(6,7)8)21-24(9,10)11/h1,12-14H2,2-11H3", "smiles": "O=C(OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C(=C)C"}, {"compound_id": 3201374, "pref_name": "5-(ACETYLAMINO)-2-SULPHOBENZENEDIAZONIUM CHLORIDE", "inchikey": "AVZXXWYJDGKELN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7N3O4S.ClH/c1-5(12)10-6-2-3-8(16(13,14)15)7(4-6)11-9;/h2-4H,1H3,(H-,10,12,13,14,15);1H", "smiles": "[Cl-].N#[N+]C1=CC(=CC=C1S(=O)(=O)O)NC(=O)C"}, {"compound_id": 2320598, "pref_name": "BENZIODARONE", "inchikey": "CZCHIEJNWPNBDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3", "smiles": "CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1"}, {"compound_id": 3253685, "pref_name": "PERHYDROPHENANTHRENE", "inchikey": "GNMCGMFNBARSIY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h11-14H,1-10H2", "smiles": "C1CCC2C(C1)CCC3CCCCC32"}, {"compound_id": 3204678, "pref_name": "2,4-DIISOPROPYLPHENOL", "inchikey": "KEUMBYCOWGLRBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-8(2)10-5-6-12(13)11(7-10)9(3)4/h5-9,13H,1-4H3", "smiles": "CC(C)c1ccc(O)c(c1)C(C)C"}, {"compound_id": 3442379, "pref_name": "(DIMETHOXYPHOSPHORYL)(PHENYL)METHYL 2-(2,6-DICHLOROPHENOXY)ACETATE", "inchikey": "WHHOVQPRDZBOAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2O6P/c1-22-26(21,23-2)17(12-7-4-3-5-8-12)25-15(20)11-24-16-13(18)9-6-10-14(16)19/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1c(Cl)cccc1Cl)c2ccccc2"}, {"compound_id": 3210766, "pref_name": "DIPOTASSIUM 2,5-DIHYDROXYBENZENE-1,3-DISULPHONATE", "inchikey": "JWNLTHADDXGNHR-UHFFFAOYSA-L", "inchi": "InChI=1/C6H6O8S2.2K/c7-3-1-4(15(9,10)11)6(8)5(2-3)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2", "smiles": "[K+].[K+].O=S(=O)([O-])C1=CC(O)=CC(=C1O)S(=O)(=O)[O-]"}, {"compound_id": 3208245, "pref_name": "4-HYDROXY-3,5-DIMETHOXYBENZYL ALCOHOL", "inchikey": "LUOAEJWSKPQLJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,10-11H,5H2,1-2H3", "smiles": "COc1cc(CO)cc(OC)c1O"}, {"compound_id": 3457278, "pref_name": "METHYL(1S,3S)-3-[(E)-2-(4-CHLOROPHENYL)VINYL]-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "ORCILFIOIWZPPD-YSDIBMRGSA-N", "inchi": "InChI=1S/C15H17ClO2/c1-15(2)12(13(15)14(17)18-3)9-6-10-4-7-11(16)8-5-10/h4-9,12-13H,1-3H3/b9-6+/t12-,13+/m0/s1", "smiles": "COC(=O)[C@H]1[C@H](\\C=C\\c2ccc(Cl)cc2)C1(C)C"}, {"compound_id": 3211697, "pref_name": "5-BROMO-6-METHYL-2,3-PYRIDINEDIAMINE", "inchikey": "XFHAYQGHHKCVBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8BrN3/c1-3-4(7)2-5(8)6(9)10-3/h2H,8H2,1H3,(H2,9,10)", "smiles": "Cc1c(Br)cc(N)c(N)n1"}, {"compound_id": 3209796, "pref_name": "LATANOPROST", "inchikey": "GGXICVAJURFBLW-RDSJPUOVSA-N", "inchi": "InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3+/t21-,22+,23+,24-,25+/m0/s1", "smiles": "CC(C)OC(=O)CCCC=CC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1"}, {"compound_id": 3457629, "pref_name": "6-(3-ACETYLPHENYLTHIO)-1-(2-HYDROXYETHOXY)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "UIWWOOCJPQEBLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O5S/c1-9-13(20)16-15(21)17(22-7-6-18)14(9)23-12-5-3-4-11(8-12)10(2)19/h3-5,8,18H,6-7H2,1-2H3,(H,16,20,21)", "smiles": "CC(=O)c1cccc(SC2=C(C)C(=O)NC(=O)N2OCCO)c1"}, {"compound_id": 3197281, "pref_name": "PENTACHLOROPYRIDINE", "inchikey": "DNDPLEAVNVOOQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5Cl5N/c6-1-2(7)4(9)11-5(10)3(1)8", "smiles": "Clc1nc(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3235352, "pref_name": "ETHYL 2,2,4-TRICHLORONONAN-1-OATE", "inchikey": "JPICAFMHFSTXNT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H19Cl3O2/c1-3-5-6-7-9(12)8-11(13,14)10(15)16-4-2/h9H,3-8H2,1-2H3", "smiles": "O=C(OCC)C(Cl)(Cl)CC(Cl)CCCCC"}, {"compound_id": 3197295, "pref_name": "2-[[3-ISOPROPENYL-1-METHYL-2-METHYLENECYCLOPENTYL]CARBONYL]CYCLOPENTAN-1-ONE", "inchikey": "YJGPAVJDRYYIKH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22O2/c1-10(2)12-8-9-16(4,11(12)3)15(18)13-6-5-7-14(13)17/h12-13H,1,3,5-9H2,2,4H3", "smiles": "O=C1CCCC1C(=O)C2(C(=C)C(C(=C)C)CC2)C"}, {"compound_id": 3223633, "pref_name": "DANSYLLYSINE", "inchikey": "VQPRNSWQIAHPMS-HNNXBMFYSA-N", "inchi": "InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1", "smiles": "CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)C(=O)O)cccc12"}, {"compound_id": 3261463, "pref_name": "2-FORMYL-3,5-DIHYDROXYPHENYL BENZOATE", "inchikey": "NQGFNZGQTUVDDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O5/c15-8-11-12(17)6-10(16)7-13(11)19-14(18)9-4-2-1-3-5-9/h1-8,16-17H", "smiles": "Oc1cc(OC(=O)c2ccccc2)c(C=O)c(O)c1"}, {"compound_id": 3253536, "pref_name": "2,4-DICHLORO-1-(TRICHLOROMETHYL)BENZENE", "inchikey": "KZSNBJMYJWDVTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H", "smiles": "Clc1ccc(c(Cl)c1)C(Cl)(Cl)Cl"}, {"compound_id": 2323959, "pref_name": "CX-157", "inchikey": "PDIMOTRDGUQMNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8F4O4S/c15-8-1-3-12-10(5-8)22-11-6-9(21-7-14(16,17)18)2-4-13(11)23(12,19)20/h1-6H,7H2", "smiles": "O=S1(=O)c2ccc(F)cc2Oc2cc(OCC(F)(F)F)ccc21"}, {"compound_id": 3205913, "pref_name": "\u0392-AMYRIN", "inchikey": "JFSHUTJDVKUMTJ-QHPUVITPSA-N", "smiles": "C[C@@]12CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]1([H])CC(C)(C)CC2"}, {"compound_id": 3242917, "pref_name": "ETHYL 1-BUTYLPIPERIDINE-2-CARBOXYLATE", "inchikey": "OAAXEKNPTNLHID-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23NO2/c1-3-5-9-13-10-7-6-8-11(13)12(14)15-4-2/h11H,3-10H2,1-2H3", "smiles": "O=C(OCC)C1N(CCCC)CCCC1"}, {"compound_id": 3240039, "pref_name": "[2-(2-CHLOROETHOXY)ETHOXY]BIS(2-METHYLPROPYL)BENZENE", "inchikey": "SSIYMIKHPYYCEF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H29ClO2/c1-14(2)12-16-6-5-7-18(17(16)13-15(3)4)21-11-10-20-9-8-19/h5-7,14-15H,8-13H2,1-4H3", "smiles": "ClCCOCCOC1=CC=CC(=C1CC(C)C)CC(C)C"}, {"compound_id": 3225630, "pref_name": "2,5-DIMETHYLHEPTYL NONYL PHTHALATE", "inchikey": "NTBVTZQYXKJYNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-5-7-8-9-10-11-14-19-29-25(27)23-15-12-13-16-24(23)26(28)30-20-22(4)18-17-21(3)6-2/h12-13,15-16,21-22H,5-11,14,17-20H2,1-4H3", "smiles": "O=C(OCCCCCCCCC)C=1C=CC=CC1C(=O)OCC(C)CCC(C)CC"}, {"compound_id": 3260824, "pref_name": "ETHYL 2-[3-CYANO-4-(2-METHYLPROPOXY)PHENYL]-4-METHYL-1,3-THIAZOLE-5-CARBOXYLATE", "inchikey": "OGAZOYHQFBSRMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3", "smiles": "CCOC(=O)c1sc(nc1C)-c1ccc(OCC(C)C)c(c1)C#N"}, {"compound_id": 3259688, "pref_name": "(3Z)-5-[(1ALPHA,4ALPHA)-3BETA-[(PHENYLSULFONYL)AMINO]BICYCLO[2.2.1]HEPTAN-2ALPHA-YL]-3-PENTENOIC ACID", "inchikey": "IBHYMKYJWOYNMU-KHECKTLASA-N", "inchi": "InChI=1S/C18H23NO4S/c20-17(21)9-5-4-8-16-13-10-11-14(12-13)18(16)19-24(22,23)15-6-2-1-3-7-15/h1-7,13-14,16,18-19H,8-12H2,(H,20,21)/b5-4-/t13-,14+,16+,18+/m1/s1", "smiles": "c1ccc(cc1)S(=O)(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C/C=CCC(=O)O"}, {"compound_id": 3248297, "pref_name": "TRISODIUM 3-[(2-CHLORO-4-NITROPHENYL)AZO]-4-HYDROXY-5-[[2-HYDROXY-4-[[3-HYDROXY-4-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AMINO]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "WPZDJLVYSZUKCT-UHFFFAOYSA-K", "inchi": "InChI=1/C40H27ClN10O16S3.3Na/c41-28-17-25(50(55)56)7-11-29(28)45-49-39-37(70(65,66)67)14-20-13-27(68(59,60)61)19-33(38(20)40(39)54)48-47-31-10-6-24(16-35(31)53)42-23-5-9-30(34(52)15-23)46-44-22-3-1-21(2-4-22)43-32-12-8-26(51(57)58)18-36(32)69(62,63)64;;;/h1-19,42-43,52-54H,(H,59,60,61)(H,62,63,64)(H,65,66,67);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C3C(N=NC4=CC=C(C=C4O)NC5=CC=C(N=NC6=CC=C(C=C6)NC7=CC=C(C=C7S(=O)(=O)[O-])[N+](=O)[O-])C(O)=C5)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C(Cl)=C1"}, {"compound_id": 3208698, "pref_name": "6-AMINO-4-METHYL-5-[(4-NITROPHENYL)AZO]-2-[[3-(2-PHENOXYETHOXY)PROPYL]AMINO]NICOTINONITRILE", "inchikey": "PBFPIWUOXLTYMA-UHFFFAOYSA-N", "inchi": "InChI=1/C24H25N7O4/c1-17-21(16-25)24(27-12-5-13-34-14-15-35-20-6-3-2-4-7-20)28-23(26)22(17)30-29-18-8-10-19(11-9-18)31(32)33/h2-4,6-11H,5,12-15H2,1H3,(H3,26,27,28)", "smiles": "N#CC=1C(=NC(N)=C(N=NC2=CC=C(C=C2)[N+](=O)[O-])C1C)NCCCOCCOC=3C=CC=CC3"}, {"compound_id": 3221005, "pref_name": "PHENOL, 4,4'-BUTYLIDENEBIS-", "inchikey": "GXDIDDARPBFKNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2/c1-2-3-16(12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,16-18H,2-3H2,1H3", "smiles": "CCCC(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3201198, "pref_name": "METHYL FORMATE", "inchikey": "TZIHFWKZFHZASV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3", "smiles": "COC=O"}, {"compound_id": 3194283, "pref_name": "4-DECANONE", "inchikey": "MKJDUHZPLQYUCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-3-5-6-7-9-10(11)8-4-2/h3-9H2,1-2H3", "smiles": "CCCCCCC(=O)CCC"}, {"compound_id": 3433600, "pref_name": "ETHYL 2-(5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)PROPANOATE", "inchikey": "GABADMKQGUKQIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN2O4S2/c1-3-27-19(26)10(2)28-20-22-14-9-15(13(21)8-16(14)29-20)23-17(24)11-6-4-5-7-12(11)18(23)25/h8-10H,3-7H2,1-2H3", "smiles": "CCOC(=O)C(C)Sc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2s1"}, {"compound_id": 3195657, "pref_name": "TRISODIUM 5-[(3-CARBOXYLATO-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)(2-SULPHONATOPHENYL)METHYL]SALICYLATE", "inchikey": "MAODNCNYVBINCP-UHFFFAOYSA-K", "inchi": "InChI=1/C22H16O9S.3Na/c1-11-8-13(10-16(20(11)24)22(27)28)19(12-6-7-17(23)15(9-12)21(25)26)14-4-2-3-5-18(14)32(29,30)31;;;/h2-10,23H,1H3,(H,25,26)(H,27,28)(H,29,30,31);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC(C=C(C1=O)C)=C(C2=CC=C(O)C(=C2)C(=O)[O-])C=3C=CC=CC3S(=O)(=O)[O-]"}, {"compound_id": 3458296, "pref_name": "1-(2-FLUOROPHENYL)-3-(2,5-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "CCSCNFZPDDNYMT-VQHVLOKHSA-N", "inchi": "InChI=1S/C17H15FO3/c1-20-13-8-10-17(21-2)12(11-13)7-9-16(19)14-5-3-4-6-15(14)18/h3-11H,1-2H3/b9-7+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2ccccc2F)c1"}, {"compound_id": 3460328, "pref_name": "N-(4-(1,3-DIOXOISOINDOLIN-2-YL)PHENYL)ACETAMIDE", "inchikey": "LOYJIHSAFJFQBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O3/c1-10(19)17-11-6-8-12(9-7-11)18-15(20)13-4-2-3-5-14(13)16(18)21/h2-9H,1H3,(H,17,19)", "smiles": "CC(=O)Nc1ccc(cc1)N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3448588, "pref_name": "2-OXO-6-PHENETHYL-2H-PYRAN-4-YL 3-(2-CHLOROPHENYL)ACRYLATE", "inchikey": "JAGMEBWJAFYMLS-ACCUITESSA-N", "inchi": "InChI=1S/C22H17ClO4/c23-20-9-5-4-8-17(20)11-13-21(24)27-19-14-18(26-22(25)15-19)12-10-16-6-2-1-3-7-16/h1-9,11,13-15H,10,12H2/b13-11+", "smiles": "Clc1ccccc1\\C=C\\C(=O)OC2=CC(=O)OC(=C2)CCc3ccccc3"}, {"compound_id": 3436235, "pref_name": "4-(3-HYDROXY-PHENOXYMETHYL)-6-CHLOROCOUMARIN", "inchikey": "BDTMWIIWYVPGNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClO4/c17-11-4-5-15-14(7-11)10(6-16(19)21-15)9-20-13-3-1-2-12(18)8-13/h1-8,18H,9H2", "smiles": "Oc1cccc(OCC2=CC(=O)Oc3ccc(Cl)cc23)c1"}, {"compound_id": 3247951, "pref_name": "2-ETHYL-4-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)-2-BUTENYL ACETATE", "inchikey": "NBMXNMWUUZTCKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O2/c1-6-14(11-18-13(3)17)8-10-15-9-7-12(2)16(15,4)5/h7-8,15H,6,9-11H2,1-5H3", "smiles": "O=C(OCC(=CCC1CC=C(C)C1(C)C)CC)C"}, {"compound_id": 3235445, "pref_name": "4-(ETHYLSULPHONYL)-3-NITROANISOLE", "inchikey": "VFDSPCPEJJEKRS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO5S/c1-3-16(13,14)9-5-4-7(15-2)6-8(9)10(11)12/h4-6H,3H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC(OC)=CC=C1S(=O)(=O)CC"}, {"compound_id": 3428133, "pref_name": "4-CHLORO-7-(2-CYCLOPROPYL-ETHYL)-8-METHYL-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE", "inchikey": "LAACFMMYUGCGHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3S/c1-10-8-20-15-12(9-19(10)5-4-11-2-3-11)6-13(17)7-14(15)18-16(20)21/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,21)", "smiles": "CC1Cn2c(S)nc3cc(Cl)cc(CN1CCC4CC4)c23"}, {"compound_id": 3209090, "pref_name": "1-ISOCYANATONAPHTHALENE", "inchikey": "BDQNKCYCTYYMAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H", "smiles": "O=C=Nc1cccc2ccccc12"}, {"compound_id": 3216489, "pref_name": "1',3'-DIHYDRO-8-METHOXY-1',3',3'-TRIMETHYL-6-NITROSPIRO[2H-1-BENZOPYRAN-2,2'-[2H]INDOLE]", "inchikey": "IZDVWQPIYXTGIF-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N2O4/c1-19(2)15-7-5-6-8-16(15)21(3)20(19)10-9-13-11-14(22(23)24)12-17(25-4)18(13)26-20/h5-12H,1-4H3", "smiles": "O=[N+]([O-])C=1C=C(OC)C=2OC3(C=CC2C1)N(C=4C=CC=CC4C3(C)C)C"}, {"compound_id": 3202926, "pref_name": "AMINES, C14-18", "inchikey": "OOBSUSUFVSSVFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO/c1-2-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h4,6H,2-3,5,7-19H2,1H3", "smiles": "CCOCCCCCCC=CCCCCCCCCN"}, {"compound_id": 3432017, "pref_name": "DIMETHACHLOR", "inchikey": "SCCDDNKJYDZXMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3", "smiles": "COCCN(C(=O)CCl)c1c(C)cccc1C"}, {"compound_id": 3200561, "pref_name": "SILICON CARBIDE", "inchikey": "DSPMBEXLPPDJJD-UHFFFAOYSA-N", "inchi": "InChI=1S/CHSi/c1-2/h2H", "smiles": "[C-]#[SiH+]"}, {"compound_id": 3259161, "pref_name": "1H-INDOLE-3-CARBOXALDEHYDE, 1,2-DIPHENYL-", "inchikey": "VSWUURYDUFEIQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO/c23-15-19-18-13-7-8-14-20(18)22(17-11-5-2-6-12-17)21(19)16-9-3-1-4-10-16/h1-15H", "smiles": "O=Cc1c(n(c2c1cccc2)c1ccccc1)c1ccccc1"}, {"compound_id": 3256589, "pref_name": "O-(TRIFLUOROMETHYL)PHENYLTHIOUREA", "inchikey": "POXJCWTVPPNMNT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7F3N2OS/c9-8(10,11)5-3-1-2-4-6(5)15-13-7(12)14/h1-4H,(H3,12,13,14)", "smiles": "O=C(N)NSC=1C=CC=CC1C(F)(F)F"}, {"compound_id": 3233516, "pref_name": "BQ 22-708", "inchikey": "ALAXZYHFVBSJKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5O/c15-16-13-8-11-9-19(7-6-12(11)17-18-13)14(20)10-4-2-1-3-5-10/h1-5,8H,6-7,9,15H2,(H,16,18)", "smiles": "C[S](O)(=O)=O.NNc1cc2CN(CCc2nn1)C(=O)c3ccccc3"}, {"compound_id": 3202702, "pref_name": "2-ACETYL-6-ETHYLPYRAZINE", "inchikey": "NMVNYKQLVLOYTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-3-7-4-9-5-8(10-7)6(2)11/h4-5H,3H2,1-2H3", "smiles": "CCC1=NC(=CN=C1)C(=O)C"}, {"compound_id": 3446471, "pref_name": "2-(3-CHLORO-3'-METHOXYBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "DSXJHIZIMPKRPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN2O3/c1-25-14-5-2-4-12(10-14)13-7-8-17(16(20)11-13)22-18-15(19(23)24)6-3-9-21-18/h2-11H,1H3,(H,21,22)(H,23,24)", "smiles": "COc1cccc(c1)c2ccc(Nc3ncccc3C(=O)O)c(Cl)c2"}, {"compound_id": 3454680, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((3-(TRIFLUOROMETHYL)PHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "HEAJCHWCQAIXML-XQNSMLJCSA-N", "inchi": "InChI=1S/C18H17F3N2O3/c1-22-17(24)16(23-25-2)15-9-4-3-6-12(15)11-26-14-8-5-7-13(10-14)18(19,20)21/h3-10H,11H2,1-2H3,(H,22,24)/b23-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(c2)C(F)(F)F"}, {"compound_id": 3261634, "pref_name": "TIOPINAC", "inchikey": "KLIVRBFRQSOGQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3S/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)", "smiles": "[Na+].[O-]C(=O)Cc1ccc2C(=O)c3ccccc3CSc2c1"}, {"compound_id": 3254892, "pref_name": "4-[ETHYL(2-HYDROXYETHYL)AMINO]-2-METHYLBENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "RCFDYEUNBQWALI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16N3O.BF4/c1-3-14(6-7-15)10-4-5-11(13-12)9(2)8-10;2-1(3,4)5/h4-5,8,15H,3,6-7H2,1-2H3;/q+1;-1", "smiles": "CCN(CCO)c1ccc([N+]#N)c(C)c1.F[B-](F)(F)F"}, {"compound_id": 3222521, "pref_name": "S-SEC-BUTYL 2-METHYLTHIOBUTYRATE", "inchikey": "KCXURGIGYRBXJE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18OS/c1-5-7(3)9(10)11-8(4)6-2/h7-8H,5-6H2,1-4H3", "smiles": "O=C(SC(C)CC)C(C)CC"}, {"compound_id": 3208795, "pref_name": "4-METHOXYPHENYLGLYCOLIC ACID", "inchikey": "ITECRQOOEQWFPE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)", "smiles": "O=C(O)C(O)C1=CC=C(OC)C=C1"}, {"compound_id": 3435538, "pref_name": "CIS-(3-ALLYL-2-METHYL-4-OXOCYCLOPENT-2-ENYL)METHYL 2-(3-(2-CHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)ACETATE", "inchikey": "ZJYHPVNEMDTCEK-IBFMDIEVSA-N", "inchi": "InChI=1S/C19H25ClO3/c1-5-6-14-12(2)13(9-17(14)21)11-23-18(22)10-16-15(7-8-20)19(16,3)4/h5,7-8,13,15-16H,1,6,9-11H2,2-4H3/b8-7+/t13?,15-,16+/m1/s1", "smiles": "CC1=C(CC=C)C(=O)CC1COC(=O)C[C@H]2[C@@H](\\C=C\\Cl)C2(C)C"}, {"compound_id": 3207777, "pref_name": "3-[1-[(ALLYLOXY)-2-HYDROXYMETHYL]ETHOXY]PROPANE-1,2-DIOL", "inchikey": "KXAKFWYDMVGNNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O5/c1-3-4-13-9(12)7(2)14-6-8(11)5-10/h3,7-12H,1,4-6H2,2H3", "smiles": "CC(OCC(O)CO)C(O)OCC=C"}, {"compound_id": 3254000, "pref_name": "2-[2-[(4-ETHOXYPHENYL)AMINO]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM HYDROGEN SULPHATE", "inchikey": "RBFKGNGDEXCCMP-UHFFFAOYSA-M", "inchi": "InChI=1/C21H24N2O.H2O4S/c1-5-24-17-12-10-16(11-13-17)22-15-14-20-21(2,3)18-8-6-7-9-19(18)23(20)4;1-5(2,3)4/h6-15H,5H2,1-4H3;(H2,1,2,3,4)/p-1", "smiles": "CCOc1ccc(NC=CC2=[N+](C)c3ccccc3C2(C)C)cc1.[O-]S(=O)(=O)[O-]"}, {"compound_id": 2127830, "pref_name": "PICTILISIB", "inchikey": "LHNIIDJUOCFXAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)", "smiles": "CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1"}, {"compound_id": 3249926, "pref_name": "MENADIOL", "inchikey": "ZJTLZYDQJHKRMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3", "smiles": "Cc1cc(O)c2ccccc2c1O"}, {"compound_id": 3458236, "pref_name": "1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 3-ISOPROPYL-PHENYL ESTER", "inchikey": "DEKAVRMPCSGWBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3O2/c1-17(2)18-8-6-12-21(14-18)29-24(28)22-16-27(20-10-4-3-5-11-20)26-23(22)19-9-7-13-25-15-19/h3-17H,1-2H3", "smiles": "CC(C)c1cccc(OC(=O)c2cn(nc2c3cccnc3)c4ccccc4)c1"}, {"compound_id": 3232838, "pref_name": "9-CHLORO-11BETA,17-DIHYDROXY-16BETA-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17-VALERATE", "inchikey": "UTBUEROVEKAUST-VADKKIFPSA-N", "inchi": "InChI=1S/C27H37ClO5/c1-6-7-8-23(32)33-27(17(3)29)16(2)13-21-20-10-9-18-14-19(30)11-12-24(18,4)26(20,28)22(31)15-25(21,27)5/h11-12,14,16,20-22,31H,6-10,13,15H2,1-5H3/t16-,20-,21+,22-,24+,25+,26+,27-/m1/s1", "smiles": "CCCCC(=O)OC1(C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC12C)C(=O)C"}, {"compound_id": 2322259, "pref_name": "IOXAGLATE SODIUM", "inchikey": "MBVDCEVFLAONHO-UHFFFAOYSA-M", "inchi": "InChI=1S/C24H21I6N5O8.Na/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43;/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43);/q;+1/p-1", "smiles": "CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)[O-])c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.[Na+]"}, {"compound_id": 3439280, "pref_name": "N3,N5-BIS(FURAN-2-YL METHYLENE)-1H-1,2,4-TRIAZOLE-3,5-DIAMINE", "inchikey": "FDNAZPUBXIIUHY-FNCQTZNRSA-N", "inchi": "InChI=1S/C12H9N5O2/c1-3-9(18-5-1)7-13-11-15-12(17-16-11)14-8-10-4-2-6-19-10/h1-8H,(H,15,16,17)/b13-7+,14-8+", "smiles": "o1cccc1\\C=N\\c2n[nH]c(\\N=C\\c3occc3)n2"}, {"compound_id": 3438239, "pref_name": "(E)-3-(2,5-DIMETHOXYPHENYL)-1-(FURAN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "OLBVWHWSOQKFOA-FNORWQNLSA-N", "inchi": "InChI=1S/C15H14O4/c1-17-12-6-8-14(18-2)11(10-12)5-7-13(16)15-4-3-9-19-15/h3-10H,1-2H3/b7-5+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2occc2)c1"}, {"compound_id": 3197303, "pref_name": "BIOFERMIN", "inchikey": "JSUAJTLKVREZHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2/c1-2-8-13(7-1)11-5-6-12-14-9-3-4-10-14/h1-4,7-12H2", "smiles": "C(C#CCN1CCCC1)N1CCCC1"}, {"compound_id": 3432341, "pref_name": "1-[5-(BENZO[D][1,3]DIOXOL-6-YL)-3-(4-BROMOPHENYL)-4,5-DIHYDROPYRAZOL-1-YL]ETHANONE ", "inchikey": "INVNRAVTMAIQQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrN2O3/c1-11(22)21-16(13-4-7-17-18(8-13)24-10-23-17)9-15(20-21)12-2-5-14(19)6-3-12/h2-8,16H,9-10H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccc3OCOc3c2)c4ccc(Br)cc4"}, {"compound_id": 3440709, "pref_name": "3-(5-(3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOL-5-YL)-4-METHYLTHIOPHEN-2-YL)PHENOL", "inchikey": "JRLMEGGYJDJPHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClFN3OS/c1-11-9-16(12-5-3-6-13(26)10-12)27-18(11)20-23-19(24-25(20)2)17-14(21)7-4-8-15(17)22/h3-10,26H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4cccc(O)c4"}, {"compound_id": 3229389, "pref_name": "N-[2-[(2,4-DINITROPHENYL)AZO]-5-[(2-HYDROXY-3-METHOXYPROPYL)AMINO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "AQXNELWSQUVQKO-UHFFFAOYSA-N", "inchi": "InChI=1/C19H22N6O8/c1-11(26)21-15-7-17(20-9-13(27)10-32-2)19(33-3)8-16(15)23-22-14-5-4-12(24(28)29)6-18(14)25(30)31/h4-8,13,20,27H,9-10H2,1-3H3,(H,21,26)", "smiles": "O=C(NC=1C=C(NCC(O)COC)C(OC)=CC1N=NC2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C"}, {"compound_id": 2319199, "pref_name": "TRIMETREXATE", "inchikey": "NOYPYLRCIDNJJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)", "smiles": "COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC"}, {"compound_id": 3433689, "pref_name": "3-NITRO-N-(2-(2-OXOAZACYCLOTRIDECAN-1-YL)ETHYL)BENZENESULFONAMIDE", "inchikey": "IURWYVKERQROQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31N3O5S/c24-20-13-8-6-4-2-1-3-5-7-9-15-22(20)16-14-21-29(27,28)19-12-10-11-18(17-19)23(25)26/h10-12,17,21H,1-9,13-16H2", "smiles": "[O-][N+](=O)c1cccc(c1)S(=O)(=O)NCCN2CCCCCCCCCCCC2=O"}, {"compound_id": 3437516, "pref_name": "2-(3-METHYLPIPERAZIN-1-YL)-1,3-BENZOXAZOLE", "inchikey": "FVBZBZHIBVATEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O/c1-9-8-15(7-6-13-9)12-14-10-4-2-3-5-11(10)16-12/h2-5,9,13H,6-8H2,1H3", "smiles": "CC1CN(CCN1)c2oc3ccccc3n2"}, {"compound_id": 3233368, "pref_name": "1,2,8,9-TETRACHLORODIBENZOFURAN", "inchikey": "OHYCQUKMNPHFPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-3-7-9(11(5)15)10-8(17-7)4-2-6(14)12(10)16/h1-4H", "smiles": "ClC1=CC=C2OC3=CC=C(Cl)C(Cl)=C3C2=C1Cl"}, {"compound_id": 2128352, "pref_name": "TALSACLIDINE", "inchikey": "XVFJONKUSLSKSW-JTQLQIEISA-N", "inchi": "InChI=1S/C10H15NO/c1-2-7-12-10-8-11-5-3-9(10)4-6-11/h1,9-10H,3-8H2/t10-/m0/s1", "smiles": "C#CCO[C@H]1CN2CCC1CC2"}, {"compound_id": 3255712, "pref_name": "BUPRENORPHIN", "inchikey": "RMRJXGBAOAMLHD-DHCTZRPISA-N", "smiles": "CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O"}, {"compound_id": 3226150, "pref_name": "2,2,3,3,4,4,5,5,5-NONAFLUOROPENTYL ACRYLATE", "inchikey": "UOKXSSAMUUASQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F9O2/c1-2-4(18)19-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2H,1,3H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C"}, {"compound_id": 3224687, "pref_name": "METHYL 5-IODOSALICYLATE", "inchikey": "NRSWJTRJHPRZMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7IO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3", "smiles": "COC(=O)c1cc(I)ccc1O"}, {"compound_id": 3444080, "pref_name": "2-(2'-ALLYLOXY-3'-METHOXYPHENYL)-8-ALLYL-4-CHROMONE", "inchikey": "PNCOLESFFLNBFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20O4/c1-4-8-15-9-6-10-16-18(23)14-20(26-21(15)16)17-11-7-12-19(24-3)22(17)25-13-5-2/h4-7,9-12,14H,1-2,8,13H2,3H3", "smiles": "COc1cccc(C2=CC(=O)c3cccc(CC=C)c3O2)c1OCC=C"}, {"compound_id": 3201269, "pref_name": "4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-HEPTADECAFLUORO-1-(VINYLOXY)UNDECAN-2-OL", "inchikey": "XLLVATUSJHKQQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F17O2/c1-2-32-4-5(31)3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2,5,31H,1,3-4H2", "smiles": "OC(COC=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3447674, "pref_name": "3-(4-FLUOROPHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "VJLTWTZKHZJWRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10FNO3/c1-7(2)10-11(15)14(12(16)17-10)9-5-3-8(13)4-6-9/h3-6H,1-2H3", "smiles": "CC(=C1OC(=O)N(C1=O)c2ccc(F)cc2)C"}, {"compound_id": 3245257, "pref_name": "DIHYDRO-5-METHYL-4H-1,3,5-DITHIAZINE", "inchikey": "QMWSBGCIPZEDPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NS2/c1-5-2-6-4-7-3-5/h2-4H2,1H3", "smiles": "CN1CSCSC1"}, {"compound_id": 2324170, "pref_name": "MITOQUINONE CATION", "inchikey": "OIIMUKXVVLRCAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H44O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q+1", "smiles": "COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O"}, {"compound_id": 3224031, "pref_name": "1,3-DIOXOLAN-2-ONE, 4,4,5,5-TETRACHLORO-", "inchikey": "TXQPIYKVIOKFAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl4O3/c4-2(5)3(6,7)10-1(8)9-2", "smiles": "ClC1(Cl)OC(=O)OC1(Cl)Cl"}, {"compound_id": 3195452, "pref_name": "DIPOTASSIUM PEROXODISULPHATE", "inchikey": "USHAGKDGDHPEEY-UHFFFAOYSA-L", "inchi": "InChI=1/2K.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2", "smiles": "[K+].[K+].[O-]S(=O)(=O)OOS(=O)(=O)[O-]"}, {"compound_id": 3452921, "pref_name": "5-(4-METHOXYPHENYL)-N-PHENYL-2-(4-NITROBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)OXAZOLO(3,2-A)PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "HFYBGJFSQFFALT-KQWNVCNZSA-N", "inchi": "InChI=1S/C28H22N4O6/c1-17-24(26(33)30-20-6-4-3-5-7-20)25(19-10-14-22(37-2)15-11-19)31-27(34)23(38-28(31)29-17)16-18-8-12-21(13-9-18)32(35)36/h3-16,25H,1-2H3,(H,30,33)/b23-16-", "smiles": "COc1ccc(cc1)C2N3C(=NC(=C2C(=O)Nc4ccccc4)C)O\\C(=C/c5ccc(cc5)[N+](=O)[O-])\\C3=O"}, {"compound_id": 3230278, "pref_name": "TETRACHLOROVIOLANTHRENE-5,10-DIONE", "inchikey": "CAEVFYHBMSFGQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H12Cl4O2/c35-29-25-14-6-2-4-8-17(14)33(39)20-12-11-19-23(24(20)25)27(30(29)36)18-10-9-15-13-5-1-3-7-16(13)34(40)28-21(15)22(18)26(19)31(37)32(28)38/h1-12H", "smiles": "Clc1c(Cl)c2c3ccc4C(=O)c5ccccc5c6c(Cl)c(Cl)c(c7ccc8c9ccccc9C(=O)c1c8c27)c3c46"}, {"compound_id": 3200692, "pref_name": "IRIDOMYRMECIN", "inchikey": "LYEFRAMOOLOUKA-RBXMUDONSA-N", "inchi": "InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1", "smiles": "C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C"}, {"compound_id": 3232256, "pref_name": "3-ICOSYLSUCCINIC ANHYDRIDE", "inchikey": "YOGGQENQAQOXCE-UHFFFAOYSA-N", "inchi": "InChI=1/C24H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23(25)27-24(22)26/h22H,2-21H2,1H3", "smiles": "O=C1OC(=O)C(C1)CCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3219615, "pref_name": "2,4-DIFLUOROPHENYLACETIC ACID", "inchikey": "QPKZIGHNRLZBCL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)", "smiles": "O=C(O)CC1=CC=C(F)C=C1F"}, {"compound_id": 3216146, "pref_name": "CYMIAZOLE", "inchikey": "YUAUPYJCVKNAEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3", "smiles": "Cc1ccc(N=c2sccn2C)c(C)c1"}, {"compound_id": 3448150, "pref_name": "3-ETHYL-2-METHOXY-6-NITRO-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "TWERPCDSCWVHLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N2O4PS/c1-3-11-7-8-6-9(12(13)14)4-5-10(8)16-17(11,18)15-2/h4-6H,3,7H2,1-2H3", "smiles": "CCN1Cc2cc(ccc2OP1(=S)OC)[N+](=O)[O-]"}, {"compound_id": 2125209, "pref_name": "SAXAGLIPTIN HYDROCHLORIDE", "inchikey": "TUAZNHHHYVBVBR-NHKADLRUSA-N", "inchi": "InChI=1S/C18H25N3O2.ClH/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1", "smiles": "Cl.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2"}, {"compound_id": 3257631, "pref_name": "((6-(BIS(HYDROXYMETHYL)AMINO)-1,3,5-TRIAZINE-2,4-DIYL)DIIMINO)BISMETHANOL", "inchikey": "ZHMXFGZXNLJXRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N6O4/c14-1-8-5-10-6(9-2-15)12-7(11-5)13(3-16)4-17/h14-17H,1-4H2,(H2,8,9,10,11,12)", "smiles": "OCNc1nc(nc(NCO)n1)N(CO)CO"}, {"compound_id": 3441819, "pref_name": "1-(3-(4-BROMOOXAZOL-5-YL)-1H-INDOL-1-YL)-2-METHOXYETHANONE", "inchikey": "MZRJETJNEMFFCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrN2O3/c1-19-7-12(18)17-6-10(13-14(15)16-8-20-13)9-4-2-3-5-11(9)17/h2-6,8H,7H2,1H3", "smiles": "COCC(=O)n1cc(c2ocnc2Br)c3ccccc13"}, {"compound_id": 3243878, "pref_name": "ACETAMIDE, N,N'-[(5-METHYL-2-OXO-1,3-CYCLOHEXANEDIYLIDENE)BIS(METHYLIDYNE-4,1-PHENYLENE)]BIS-", "inchikey": "OXSDDPZXDPLBKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N2O3/c1-16-12-21(14-19-4-8-23(9-5-19)26-17(2)28)25(30)22(13-16)15-20-6-10-24(11-7-20)27-18(3)29/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,27,29)/b21-14+,22-15+", "smiles": "CC1C/C(=Cc2ccc(NC(=O)C)cc2)/C(=O)/C(=C/c2ccc(NC(=O)C)cc2)/C1"}, {"compound_id": 3233396, "pref_name": "2-METHYLBENZENE-1,4-DIYL BIS{4-[4-(ACRYLOYLOXY)BUTOXY]BENZOATE}", "inchikey": "NLGINBDFXRCWQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H36O10/c1-4-32(36)42-22-8-6-20-40-28-14-10-26(11-15-28)34(38)44-30-18-19-31(25(3)24-30)45-35(39)27-12-16-29(17-13-27)41-21-7-9-23-43-33(37)5-2/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3", "smiles": "Cc1cc(OC(=O)c2ccc(OCCCCOC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCCCCOC(=O)C=C)cc1"}, {"compound_id": 3225158, "pref_name": "6-PHENYLQUINOLINE", "inchikey": "OKLKICXAGRLLGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N/c1-2-5-12(6-3-1)13-8-9-15-14(11-13)7-4-10-16-15/h1-11H", "smiles": "c1ccc(cc1)c1ccc2ncccc2c1"}, {"compound_id": 3221029, "pref_name": "DIETHYL (2-BROMOETHYL)PHOSPHONATE", "inchikey": "PINITSMLVXAASM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14BrO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-6H2,1-2H3", "smiles": "CCOP(=O)(CCBr)OCC"}, {"compound_id": 3447715, "pref_name": "ISOBUTYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZOATE", "inchikey": "YNRPMFAIJSYYGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO4/c1-11(2)10-25-19(24)15-9-12(7-8-16(15)20)21-17(22)13-5-3-4-6-14(13)18(21)23/h7-9,11H,3-6,10H2,1-2H3", "smiles": "CC(C)COC(=O)c1cc(ccc1Cl)N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 3193086, "pref_name": "2-(1-ETHYLPROPYL)-5,5-DIMETHYL-1,3-DIOXANE", "inchikey": "JMPWPSASOPWBJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-5-9(6-2)10-12-7-11(3,4)8-13-10/h9-10H,5-8H2,1-4H3", "smiles": "CCC(CC)C1OCC(C)(C)CO1"}, {"compound_id": 3436590, "pref_name": "4-ACETYLAMINO-N-(6-TRIFLUOROMETHOXYBENZOTHIAZOL-2-YL)BENZAMIDE", "inchikey": "WKXYFZCFZOIVFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F3N3O3S/c1-9(24)21-11-4-2-10(3-5-11)15(25)23-16-22-13-7-6-12(8-14(13)27-16)26-17(18,19)20/h2-8H,1H3,(H,21,24)(H,22,23,25)", "smiles": "CC(=O)Nc1ccc(cc1)C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2"}, {"compound_id": 3445994, "pref_name": "N'-(2-BROMOBENZYLIDENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "ASKHCMIBMQWECE-CIAFOILYSA-N", "inchi": "InChI=1S/C19H15BrN2O2/c20-17-10-4-2-7-15(17)12-21-22-19(23)13-24-18-11-5-8-14-6-1-3-9-16(14)18/h1-12H,13H2,(H,22,23)/b21-12+", "smiles": "Brc1ccccc1\\C=N\\NC(=O)COc2cccc3ccccc23"}, {"compound_id": 3217328, "pref_name": "PROXICROMIL", "inchikey": "VFFTVZUIDYJUQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O5/c1-2-5-11-9-6-3-4-7-10(9)15(19)14-12(18)8-13(17(20)21)22-16(11)14/h8,19H,2-7H2,1H3,(H,20,21)", "smiles": "CCCc1c2CCCCc2c(O)c3C(=O)C=C(Oc13)C(O)=O"}, {"compound_id": 3199903, "pref_name": "5-HYDROXY-DIPT", "inchikey": "HWOLNTJLIUHEOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O/c1-11(2)18(12(3)4)8-7-13-10-17-16-6-5-14(19)9-15(13)16/h5-6,9-12,17,19H,7-8H2,1-4H3", "smiles": "CC(C)N(CCc1c[nH]c2ccc(cc12)O)C(C)C"}, {"compound_id": 3450539, "pref_name": "4-(1-METHYL-1H-IMIDAZOL-2-YL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "JDURQGWFQPBTGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O/c1-15-7-6-13-12(15)11-10-5-3-2-4-9(10)8-16-14-11/h2-7H,8H2,1H3", "smiles": "Cn1ccnc1C2=NOCc3ccccc23"}, {"compound_id": 3206026, "pref_name": "3-AMINOBENZAMIDE", "inchikey": "GSCPDZHWVNUUFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)", "smiles": "C1=CC(=CC(=C1)N)C(=O)N"}, {"compound_id": 3217094, "pref_name": "CALCIUM (S)-2-HYDROXYPROPIONATE", "inchikey": "MKJXYGKVIBWPFZ-CEOVSRFSSA-L", "inchi": "InChI=1/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2", "smiles": "[Ca+2].C[C@H](O)C(=O)[O-].C[C@H](O)C(=O)[O-]"}, {"compound_id": 3443448, "pref_name": "1-(1H-INDOL-2-YL)-2-PHENYLETHANONE OXIME", "inchikey": "CKXWOHJWALENJF-FBMGVBCBSA-N", "inchi": "InChI=1S/C16H14N2O/c19-18-16(10-12-6-2-1-3-7-12)15-11-13-8-4-5-9-14(13)17-15/h1-9,11,17,19H,10H2/b18-16+", "smiles": "O\\N=C(/Cc1ccccc1)\\c2cc3ccccc3[nH]2"}, {"compound_id": 3204752, "pref_name": "4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL LAURATE", "inchikey": "KDECSHRKPUAALS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-21(23)25-18-13-14-19-17(2)15-22(24)26-20(19)16-18/h13-16H,3-12H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2"}, {"compound_id": 3224906, "pref_name": "4,4'-DIAMIDINODIPHENYLAMINE", "inchikey": "OOSANNOCGQRXSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8,19H,(H3,15,16)(H3,17,18)", "smiles": "NC(=N)C1=CC=C(NC2=CC=C(C=C2)C(N)=N)C=C1"}, {"compound_id": 3445204, "pref_name": "(E)-N'-(DIPHENYLMETHYLENE)ISONICOTINOHYDRAZIDE", "inchikey": "SELLBXVSWRWVOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O/c23-19(17-11-13-20-14-12-17)22-21-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H,(H,22,23)", "smiles": "O=C(NN=C(c1ccccc1)c2ccccc2)c3ccncc3"}, {"compound_id": 2124700, "pref_name": "MONOCTANOIN", "inchikey": "YTORMSBGFMQNEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O5.C13H26O4.C11H22O4.C3H8O3/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14;1-2-3-4-5-6-7-11(14)15-9-10(13)8-12;4-1-3(6)2-5/h17,20H,3-16H2,1-2H3;12,14-15H,2-11H2,1H3;10,12-13H,2-9H2,1H3;3-6H,1-2H2", "smiles": "CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO.OCC(O)CO"}, {"compound_id": 3432285, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-2-PHENYLETHANAMINE", "inchikey": "XUKFUDAFEGNTRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3/c16-12(10-11-6-2-1-3-7-11)15-17-13-8-4-5-9-14(13)18-15/h1-9,12H,10,16H2,(H,17,18)", "smiles": "NC(Cc1ccccc1)c2nc3ccccc3[nH]2"}, {"compound_id": 2324088, "pref_name": "MEPIVACAINE", "inchikey": "INWLQCZOYSRPNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)", "smiles": "Cc1cccc(C)c1NC(=O)C1CCCCN1C"}, {"compound_id": 3247763, "pref_name": "LAUROCAPRAM", "inchikey": "AXTGDCSMTYGJND-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3", "smiles": "CCCCCCCCCCCCN1CCCCCC1=O"}, {"compound_id": 3459508, "pref_name": "2-METHYL-N6-(4-(METHYL(QUINOLIN-6-YL)AMINO)-6-(METHYLTHIO)-1,3,5-TRIAZIN-2-YL)QUINOLINE-4,6-DIAMINE", "inchikey": "UPGCFRDPWVDFKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N8S/c1-14-11-19(25)18-13-16(6-8-21(18)27-14)28-22-29-23(31-24(30-22)33-3)32(2)17-7-9-20-15(12-17)5-4-10-26-20/h4-13H,1-3H3,(H2,25,27)(H,28,29,30,31)", "smiles": "CSc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(n1)N(C)c4ccc5ncccc5c4"}, {"compound_id": 3460105, "pref_name": "1-(2-(4-BROMOPHENYL)-1H-IMIDAZOL-1-YL)-3-P-TOLYLTHIOUREA", "inchikey": "QLANEDZDSSHBMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrN4S/c1-12-2-8-15(9-3-12)20-17(23)21-22-11-10-19-16(22)13-4-6-14(18)7-5-13/h2-11H,1H3,(H2,20,21,23)", "smiles": "Cc1ccc(NC(=S)Nn2ccnc2c3ccc(Br)cc3)cc1"}, {"compound_id": 3239781, "pref_name": "3-AMINO-5-NITROSALICYLIC ACID", "inchikey": "JFTUSFFYSRNFBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O5/c8-5-2-3(9(13)14)1-4(6(5)10)7(11)12/h1-2,10H,8H2,(H,11,12)", "smiles": "Nc1c(O)c(cc(c1)[N+](=O)[O-])C(=O)O"}, {"compound_id": 3261908, "pref_name": "2-NITROPHENYLPYRUVIC ACID", "inchikey": "CGCWRLDEYHZQCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO5/c11-8(9(12)13)5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,12,13)", "smiles": "OC(=O)C(=O)Cc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3218286, "pref_name": "OENANTHETON", "inchikey": "JRTSGUNUURZHCS-LEKYDIDXSA-N", "inchi": "InChI=1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-16-17(18)15-4-2/h3,5,10-13H,4,14-16H2,1-2H3/b5-3+,11-10+,13-12+", "smiles": "O=C(CC/C=C/C=C/C#CC#C/C=C/C)CCC"}, {"compound_id": 3455122, "pref_name": "N-(2,5-DIMETHYL-4-(1,1,2,2-TETRAFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "IWZYEVAFIKPXHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F6N2O4S/c1-8-7-13(31(29,30)18(23,24)16(21)22)9(2)6-12(8)25-17(28)26-15(27)14-10(19)4-3-5-11(14)20/h3-7,16H,1-2H3,(H2,25,26,27,28)", "smiles": "Cc1cc(c(C)cc1NC(=O)NC(=O)c2c(F)cccc2F)S(=O)(=O)C(F)(F)C(F)F"}, {"compound_id": 3458387, "pref_name": "1-(4-(4-CHLOROPHENYL)THIAZOL-2-YL)-5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "FSZOHWVWLGOZMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16ClF2N3S/c25-17-11-9-16(10-12-17)21-14-31-24(28-21)30-22(23-18(26)7-4-8-19(23)27)13-20(29-30)15-5-2-1-3-6-15/h1-12,14,22H,13H2", "smiles": "Fc1cccc(F)c1C2CC(=NN2c3nc(cs3)c4ccc(Cl)cc4)c5ccccc5"}, {"compound_id": 3232287, "pref_name": "4-(4-DIMETHYLAMINO-1-NAPHTHYLAZO)-3-METHOXYBENZENESULPHONIC ACID", "inchikey": "IUCBYZZXKZMQDN-UHFFFAOYSA-N", "inchi": "InChI=1/C19H19N3O4S/c1-22(2)18-11-10-16(14-6-4-5-7-15(14)18)20-21-17-9-8-13(27(23,24)25)12-19(17)26-3/h4-12H,1-3H3,(H,23,24,25)", "smiles": "O=S(=O)(O)C1=CC=C(N=NC2=CC=C(C=3C=CC=CC23)N(C)C)C(OC)=C1"}, {"compound_id": 3258132, "pref_name": "1-[[2,5-DIMETHYL-4-(PHENYLAZO)PHENYL]AZO]-2-NAPHTHOL", "inchikey": "OIUONFKAYDARJG-UHFFFAOYSA-N", "inchi": "InChI=1/C24H20N4O/c1-16-15-22(17(2)14-21(16)26-25-19-9-4-3-5-10-19)27-28-24-20-11-7-6-8-18(20)12-13-23(24)29/h3-15,29H,1-2H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=CC(=C(N=NC=4C=CC=CC4)C=C3C)C"}, {"compound_id": 3451703, "pref_name": "3-(4-FLUOROPHENYL)-2-(2-MERCAPTOQUINOLIN-3-YL)THIAZOLIDIN-4-ONE", "inchikey": "PGTUWQLMUUMYLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13FN2OS2/c19-12-5-7-13(8-6-12)21-16(22)10-24-18(21)14-9-11-3-1-2-4-15(11)20-17(14)23/h1-9,18H,10H2,(H,20,23)", "smiles": "Fc1ccc(cc1)N2C(SCC2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3458681, "pref_name": "4,5,6,7-TETRACHLORO-2-(6-IODO-4-OXO-2-(THIOPHEN-2-YL)QUINAZOLIN-3(4H)-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "LMEFJMXBROEFME-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H6Cl4IN3O3S/c21-13-11-12(14(22)16(24)15(13)23)20(31)28(19(11)30)27-17(10-2-1-5-32-10)26-9-4-3-7(25)6-8(9)18(27)29/h1-6H", "smiles": "Clc1c(Cl)c(Cl)c2C(=O)N(N3C(=O)c4cc(I)ccc4N=C3c5cccs5)C(=O)c2c1Cl"}, {"compound_id": 3260238, "pref_name": "(E)-2-DECENOL", "inchikey": "QOPYYRPCXHTOQZ-CMDGGOBGSA-N", "inchi": "InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3/b9-8+", "smiles": "CCCCCCCC=CCO"}, {"compound_id": 3428646, "pref_name": "5-(((1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BS)-9-(4-CARBOXY-3,3-DIMETHYLBUTANOYLOXY)-1-(3-(4-CARBOXY-3,3-DIMETHYLBUTANOYLOXY)PROP-1-EN-2-YL)-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)-3,3-DIMETHYL-5-OXOPENTANOIC ACID ", "inchikey": "FYTMAXUJTXOSKV-ZXIKVUAASA-N", "inchi": "InChI=1S/C51H80O12/c1-31(29-61-40(58)26-44(2,3)23-37(52)53)32-15-20-51(30-62-41(59)27-45(4,5)24-38(54)55)22-21-49(11)33(43(32)51)13-14-35-48(10)18-17-36(47(8,9)34(48)16-19-50(35,49)12)63-42(60)28-46(6,7)25-39(56)57/h32-36,43H,1,13-30H2,2-12H3,(H,52,53)(H,54,55)(H,56,57)/t32-,33+,34-,35+,36-,43+,48-,49+,50+,51+/m0/s1", "smiles": "CC(C)(CC(=O)O)CC(=O)OCC(=C)[C@@H]1CC[C@]2(COC(=O)CC(C)(C)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 3452227, "pref_name": "2-ACETYLAMINO-4-(4-BROMOPHENYL)-9-METHYL-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "BHVACUNZSVEGMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16BrN3O2/c1-12-3-4-15-7-10-17-19(14-5-8-16(23)9-6-14)18(11-24)22(26-13(2)27)28-21(17)20(15)25-12/h3-10,19H,1-2H3,(H,26,27)", "smiles": "CC(=O)NC1=C(C#N)C(c2ccc(Br)cc2)c3ccc4ccc(C)nc4c3O1"}, {"compound_id": 3232755, "pref_name": "BUTANOIC ACID, 4-CHLORO-4-OXO-, METHYL ESTER", "inchikey": "SRXOJMOGPYFZKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7ClO3/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3", "smiles": "COC(=O)CCC(=O)Cl"}, {"compound_id": 3209289, "pref_name": "HEXAHYDRO-2H-AZEPIN-2-ONE, SODIUM SALT", "inchikey": "MOMGDEWWZBKDDR-UHFFFAOYSA-M", "smiles": "[Na+].O=C1CCCCC[N-]1"}, {"compound_id": 3446728, "pref_name": "5-(1-(3-ETHYLPHENOXY)BUTAN-2-YLOXY)-2-METHYLPYRIDINE", "inchikey": "MUFWDFKPWUIVDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO2/c1-4-15-7-6-8-17(11-15)20-13-16(5-2)21-18-10-9-14(3)19-12-18/h6-12,16H,4-5,13H2,1-3H3", "smiles": "CCC(COc1cccc(CC)c1)Oc2ccc(C)nc2"}, {"compound_id": 3261691, "pref_name": "DISODIUM 7-[(4-CHLORO-6-METHOXY-1,3,5-TRIAZIN-2-YL)METHYLAMINO]-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "HOJOJKMJTXPFFO-UHFFFAOYSA-L", "inchi": "InChI=1/C21H17ClN6O8S2.2Na/c1-28(20-23-19(22)24-21(25-20)36-2)12-7-8-13-11(9-12)10-16(38(33,34)35)17(18(13)29)27-26-14-5-3-4-6-15(14)37(30,31)32;;/h3-10,29H,1-2H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=CC1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])N(C=4N=C(Cl)N=C(N4)OC)C"}, {"compound_id": 2324921, "pref_name": "GSK2982772", "inchikey": "LYPAFUINURXJSG-AWEZNQCLSA-N", "inchi": "InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1", "smiles": "CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21"}, {"compound_id": 3244148, "pref_name": "2,6,10-TRIMETHYLDODECANE", "inchikey": "YFHFHLSMISYUAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3", "smiles": "CCC(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3455256, "pref_name": "4-ACRYLOYL-3-MESITYL-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "VFKHLINECLXDDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22O3/c1-5-15(21)18-17(16-13(3)10-12(2)11-14(16)4)19(22)23-20(18)8-6-7-9-20/h5,10-11H,1,6-9H2,2-4H3", "smiles": "Cc1cc(C)c(C2=C(C(=O)C=C)C3(CCCC3)OC2=O)c(C)c1"}, {"compound_id": 3427087, "pref_name": "STEARIC ACID", "inchikey": "QIQXTHQIDYTFRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O"}, {"compound_id": 3202082, "pref_name": "NORMORPHINE", "inchikey": "ONBWJWYUHXVEJS-WYCAWQEYSA-N", "inchi": "InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10-,12-,15-,16-/m0/s1", "smiles": "O[C@H]1C=C[C@H]2[C@@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3)=C(O)C=C4"}, {"compound_id": 2324486, "pref_name": "EBVACICLIB", "inchikey": "QIEKHLDZKRQLLN-FOIQADDNSA-N", "inchi": "InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1", "smiles": "C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21"}, {"compound_id": 3231889, "pref_name": "2,2'-THIOBIS(4-TERT-BUTYL-3,6-XYLENOL)", "inchikey": "FUPTXWRHSGBTAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34O2S/c1-13-11-17(23(5,6)7)15(3)21(19(13)25)27-22-16(4)18(24(8,9)10)12-14(2)20(22)26/h11-12,25-26H,1-10H3", "smiles": "Cc1c(O)c(Sc2c(C)c(cc(C)c2O)C(C)(C)C)c(C)c(c1)C(C)(C)C"}, {"compound_id": 3205883, "pref_name": "METHOXYBENZYL ACETATE", "inchikey": "JALOQIJQRKWTHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-8(11)13-7-9-5-3-4-6-10(9)12-2/h3-6H,7H2,1-2H3", "smiles": "COc1ccccc1COC(C)=O"}, {"compound_id": 3252578, "pref_name": "NONYLNAPHTHALENE", "inchikey": "AZLNHMGSTZDDIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26/c1-2-3-4-5-6-7-8-12-17-14-11-15-18-13-9-10-16-19(17)18/h9-11,13-16H,2-8,12H2,1H3", "smiles": "CCCCCCCCCc1cccc2c1cccc2"}, {"compound_id": 3219774, "pref_name": "DESPROPIONYLFENTANYL", "inchikey": "ZCMDXDQUYIWEKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2/c1-3-7-17(8-4-1)11-14-21-15-12-19(13-16-21)20-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2", "smiles": "C1CN(CCC1NC2=CC=CC=C2)CCC3=CC=CC=C3"}, {"compound_id": 3432052, "pref_name": "1-(4-METHOXYPHENYL)-N-METHYLPROPAN-2-AMINE ", "inchikey": "UGFMBZYKVQSQFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3", "smiles": "CNC(C)Cc1ccc(OC)cc1"}, {"compound_id": 3426793, "pref_name": "(7-(METHYLTHIO)-5-PROPYLIMIDAZO[1,2-A]PYRIMIDIN-2-YL)(PHENYL)METHANONE ", "inchikey": "SXGINRZCVHEHII-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3OS/c1-3-7-13-10-15(22-2)19-17-18-14(11-20(13)17)16(21)12-8-5-4-6-9-12/h4-6,8-11H,3,7H2,1-2H3", "smiles": "CCCc1cc(SC)nc2nc(cn12)C(=O)c3ccccc3"}, {"compound_id": 3449455, "pref_name": "3,4-DI-(4-(TRIFLUOROMETHYL)PHENYL)FUROXAN", "inchikey": "YZCVIJHTVDCDCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8F6N2O2/c17-15(18,19)11-5-1-9(2-6-11)13-14(24(25)26-23-13)10-3-7-12(8-4-10)16(20,21)22/h1-8H", "smiles": "[O-][n+]1onc(c2ccc(cc2)C(F)(F)F)c1c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3436799, "pref_name": "6-IODO-3-[5-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL-AMINO]-2-[2-(PHENYLAMINO)BENZYL]QUINAZOLIN-4(3H)-ONE", "inchikey": "CVVQTARZTWYLRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24ClIN6O/c31-24-12-6-5-11-22(24)27-18-28(36-35-27)37-38-29(34-26-15-14-20(32)17-23(26)30(38)39)16-19-8-4-7-13-25(19)33-21-9-2-1-3-10-21/h1-15,17,27,33,35H,16,18H2,(H,36,37)", "smiles": "Clc1ccccc1C2CC(=NN2)NN3C(=Nc4ccc(I)cc4C3=O)Cc5ccccc5Nc6ccccc6"}, {"compound_id": 3239379, "pref_name": "2-(1-PHENYLETHYL)-P-XYLENE", "inchikey": "FRAOOIFTSMORED-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18/c1-12-9-10-13(2)16(11-12)14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3", "smiles": "C=1C=CC(=CC1)C(C2=CC(=CC=C2C)C)C"}, {"compound_id": 3207492, "pref_name": "1,2,3,4-TETRAHYDRO-4-PHENYLPYRIDINIUM CHLORIDE", "inchikey": "JBZWJMSEWXZHOS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13N.ClH/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;/h1-6,8,11-12H,7,9H2;1H", "smiles": "[Cl-].C=1C=CC(=CC1)C2C=C[NH2+]CC2"}, {"compound_id": 3231647, "pref_name": "(2S,3S,4S,5R)-6-[(2,4-DIMETHYL-3-OXO-2-BICYCLO[2.2.1]HEPTANYL)METHOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "WUUFOFXDXHAZSG-ZNYBNKCLSA-N", "inchi": "InChI=1S/C16H24O8/c1-15-4-3-7(5-15)16(2,14(15)22)6-23-13-10(19)8(17)9(18)11(24-13)12(20)21/h7-11,13,17-19H,3-6H2,1-2H3,(H,20,21)/t7?,8-,9-,10+,11-,13?,15?,16?/m0/s1", "smiles": "CC12CCC(C1)C(C)(COC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C2=O"}, {"compound_id": 2129251, "pref_name": "IODOHIPPURATE", "inchikey": "CORFWQGVBFFZHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)", "smiles": "O=C(O)CNC(=O)c1ccccc1I"}, {"compound_id": 3236844, "pref_name": "N-[3-[(3-AMINOPROPYL)METHYLAMINO]PROPYL]HEXADECAN-1-AMIDE", "inchikey": "KKABUADEUNHDOK-UHFFFAOYSA-N", "inchi": "InChI=1/C23H49N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23(27)25-20-17-22-26(2)21-16-19-24/h3-22,24H2,1-2H3,(H,25,27)", "smiles": "O=C(NCCCN(C)CCCN)CCCCCCCCCCCCCCC"}, {"compound_id": 3194866, "pref_name": "2-CHLORO-N,N-BIS(2-CHLOROETHYL)ETHANAMINE", "inchikey": "FDAYLTPAFBGXAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2", "smiles": 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"InChI=1S/C18H12ClN5O3S/c1-9-15(22-21-12-5-2-10(3-6-12)17(26)27)16(25)24(23-9)18-20-13-7-4-11(19)8-14(13)28-18/h2-8,21H,1H3,(H,26,27)/b22-15+", "smiles": "CC1=NN(C(=O)/C/1=N/Nc2ccc(cc2)C(=O)O)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3259585, "pref_name": "CAMYLOFIN", "inchikey": "RYOOHIUJEJZCFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3", "smiles": "CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1"}, {"compound_id": 3195793, "pref_name": "3-(2,4,6-TRIMETHOXYPHENYL)PROPIONIC ACID", "inchikey": "LKDSCRCVTKEXRX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O5/c1-15-8-6-10(16-2)9(4-5-12(13)14)11(7-8)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)", "smiles": "O=C(O)CCC=1C(OC)=CC(OC)=CC1OC"}, {"compound_id": 3244338, "pref_name": "32-HYDROXY-3,6,9,12,15,18,21,24,27,30-DECAOXADOTRIACONTYL TETRADECANOATE", "inchikey": "RABUHCXABKUKDF-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCC"}, {"compound_id": 3261232, "pref_name": "PROPANEDIOIC ACID, PHENYL-", "inchikey": "WWYDYZMNFQIYPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)", "smiles": "OC(=O)C(C(=O)O)c1ccccc1"}, {"compound_id": 3252178, "pref_name": "3-BETA-HYDROXY-DESOGESTREL", "inchikey": "ZMLDTNLDYRJTAZ-GDLCRWSOSA-N", "inchi": "InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16-,17-,18-,19-,20+,21-,22-/m0/s1", "smiles": "CC[C@]12CC(=C)[C@@H]3[C@H]4CC[C@@H](C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O"}, {"compound_id": 3230785, "pref_name": "9-(2-CARBOXYPHENYL)-3,6-BIS(ETHYLAMINO)-2,7-DIMETHYLXANTHYLIUM PERCHLORATE", "inchikey": "FPULXSKZHJZMJW-UHFFFAOYSA-M", "inchi": "InChI=1/C26H26N2O3.ClHO4/c1-5-27-21-13-23-19(11-15(21)3)25(17-9-7-8-10-18(17)26(29)30)20-12-16(4)22(28-6-2)14-24(20)31-23;2-1(3,4)5/h7-14,27-28H,5-6H2,1-4H3;(H,2,3,4,5)", "smiles": "CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(c4ccccc4C(=O)O)c2cc1C.[O-]Cl(=O)(=O)=O"}, {"compound_id": 3231166, "pref_name": "ACRIDINE, 9,10-DIHYDRO-", "inchikey": "HJCUTNIGJHJGCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8,14H,9H2", "smiles": "C1c2ccccc2Nc2c1cccc2"}, {"compound_id": 3261059, "pref_name": "1,2,4-TRIAZOLIDINE-3,5-DIONE, 4-PHENYL-", "inchikey": "GOSUFRDROXZXLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)", "smiles": "O=c1[nH][nH]c(=O)n1c1ccccc1"}, {"compound_id": 3428333, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-BUTYL-3-(2-METHYLPROP-1-ENYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "JMVGJVHSWQDTBN-JLPGSUDCSA-N", "inchi": "InChI=1S/C28H36N4O4/c1-6-8-10-25-29-17-23(31(25)19-21-11-13-22(14-12-21)27(34)36-5)16-24-26(33)30(15-9-7-2)28(35)32(24)18-20(3)4/h11-14,16-18H,6-10,15,19H2,1-5H3/b24-16-", "smiles": "CCCCN1C(=O)N(C=C(C)C)\\C(=C/c2cnc(CCCC)n2Cc3ccc(cc3)C(=O)OC)\\C1=O"}, {"compound_id": 3457525, "pref_name": "9-METHYL-2-(2-OXO-2H-CHROMEN-3-YL)-5H-CHROMENO[4,3-B]PYRIDIN-5-ONE", "inchikey": "AZZXXDJGYVYUIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13NO4/c1-12-6-9-19-16(10-12)20-14(21(24)27-19)7-8-17(23-20)15-11-13-4-2-3-5-18(13)26-22(15)25/h2-11H,1H3", "smiles": "Cc1ccc2OC(=O)c3ccc(nc3c2c1)C4=Cc5ccccc5OC4=O"}, {"compound_id": 3216033, "pref_name": "2-HYDROXYBENZOPHENONE", "inchikey": "HJIAMFHSAAEUKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,14H", "smiles": "Oc1ccccc1C(=O)c1ccccc1"}, {"compound_id": 3206985, "pref_name": "[D\u2010ASP\u00b3]MCVA", "inchikey": "RBZCKDFHDZZPOQ-FTJZKGJUSA-N", "inchi": "InChI=1S/C44H63N7O12/c123(2)3742(58)4933(44(61)62)2235(52)4527(6)39(55)4731(171624(3)2025(4)34(6310)2130141211131530)26(5)38(54)4832(43(59)60)181936(53)51(9)29(8)41(57)4628(7)40(56)5037/h1117,20,23,2528,3134,37H,8,1819,2122H2,17,910H3,(H,45,52)(H,46,57)(H,47,55)(H,48,54)(H,49,58)(H,50,56)(H,59,60)(H,61,62)/b1716+,2420+/t25,26,27,28+,31,32+,33+,34,37/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(C)C)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3222107, "pref_name": "BENOMYL", "inchikey": "RIOXQFHNBCKOKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)", "smiles": "CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC"}, {"compound_id": 3202604, "pref_name": "(R)-(-)-MEXILETINE, M-HYDROXYL", "inchikey": "LBHCZYGJQAXJSW-MRVPVSSYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-7-4-5-10(13)9(3)11(7)14-6-8(2)12/h4-5,8,13H,6,12H2,1-3H3/t8-/m1/s1", "smiles": "Cc1ccc(c(C)c1OC[C@@H](C)N)O"}, {"compound_id": 3197746, "pref_name": "L-PHENYLALANINE", "inchikey": "COLNVLDHVKWLRT-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1", "smiles": "N[C@@H](Cc1ccccc1)C(=O)O"}, {"compound_id": 3224150, "pref_name": "PHENYL DIHYDROGEN PHOSPHATE", "inchikey": "CMPQUABWPXYYSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)", "smiles": "OP(O)(=O)Oc1ccccc1"}, {"compound_id": 2319707, "pref_name": "ISOETHARINE", "inchikey": "HUYWAWARQUIQLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3", "smiles": "CCC(NC(C)C)C(O)c1ccc(O)c(O)c1"}, {"compound_id": 3243812, "pref_name": "ESTRA-1,3,5(10)-TRIENE-3,17\u00df-DIOL 17-ACETATE 3-BENZOATE", "inchikey": "CRJBVQYNQZNAOQ-RYIFMDQWSA-N", "inchi": "InChI=1/C27H30O4/c1-17(28)30-25-13-12-24-23-10-8-19-16-20(31-26(29)18-6-4-3-5-7-18)9-11-21(19)22(23)14-15-27(24,25)2/h3-7,9,11,16,22-25H,8,10,12-15H2,1-2H3", "smiles": "O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(OC(=O)C)CCC34)C=5C=CC=CC5"}, {"compound_id": 3197796, "pref_name": "2-(4-TERT-BUTYL-1-CYCLOHEXYL)PROPAN-1-OL", "inchikey": "OCNWZKPGWOZCDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-10(9-14)11-5-7-12(8-6-11)13(2,3)4/h10-12,14H,5-9H2,1-4H3", "smiles": "CC(CO)C1CCC(CC1)C(C)(C)C"}, {"compound_id": 3261829, "pref_name": "TRISODIUM 4-[[4-[[[(5-HYDROXY-7-SULPHONATO-2-NAPHTHYL)AMINO]CARBONYL]AMINO]-5-METHOXY-O-TOLYL]AZO]-5-[(PHENYLSULPHONYL)OXY]NAPHTHALENE-2,7-SULPHONATE", "inchikey": "QSHSYMFDUSZWFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H28N4O12S3/c1-20-13-30(37-35(41)36-23-11-12-27-22(14-23)16-25(17-31(27)40)52(42,43)44)32(50-2)19-29(20)39-38-28-10-6-7-21-15-26(53(45,46)47)18-33(34(21)28)51-54(48,49)24-8-4-3-5-9-24/h3-19,40H,1-2H3,(H2,36,37,41)(H,42,43,44)(H,45,46,47)", "smiles": "[Na+].[Na+].[Na+].COc1cc(N=Nc2cccc3cc(cc(O[S](=O)(=O)c4ccccc4)c23)[S]([O-])(=O)=O)c(C)cc1NC(=O)Nc5ccc6c(O)cc(cc6c5)[S]([O-])(=O)=O"}, {"compound_id": 3233400, "pref_name": ".BETA.-ALANINE, N-[3-(ACETYLAMINO)-4-[(2-CYANO-4-NITROPHENYL)AZO]PHENYL]-N-ETHYL-, METHYL ESTER", "inchikey": "IHGNMANWSZRSPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N6O5/c1-4-26(10-9-21(29)32-3)16-5-8-19(20(12-16)23-14(2)28)25-24-18-7-6-17(27(30)31)11-15(18)13-22/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,28)/b25-24-", "smiles": "CCN(CCC(=O)OC)c1cc(NC(=O)C)c(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N"}, {"compound_id": 3224718, "pref_name": "BUTANOIC ACID, 5-(2,3-DIMETHYLTRICYCLO[2.2.1.02,6]HEPT-3-YL)-2-METHYL-2-PENTEN-1-YL ESTER", "inchikey": "QDSFSPZPVZEBGR-MDWZMJQESA-N", "inchi": "InChI=1S/C19H30O2/c1-5-7-17(20)21-12-13(2)8-6-9-18(3)14-10-15-16(11-14)19(15,18)4/h8,14-16H,5-7,9-12H2,1-4H3/b13-8+", "smiles": "CCCC(=O)OC/C(C)=C/CCC1(C)C2CC3C(C2)C13C"}, {"compound_id": 2127208, "pref_name": "LINCOMYCIN", "inchikey": "OJMMVQQUTAEWLP-KIDUDLJLSA-N", "inchi": "InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1", "smiles": "CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1"}, {"compound_id": 3261192, "pref_name": "ENDRIN ", "inchikey": "DFBKLUNHFCTMDC-GKRDHZSOSA-N", "inchi": "InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4-,5+,6-,7+,10-,11+", "smiles": "ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@H]4C[C@H]([C@@H]5O[C@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl"}, {"compound_id": 3252570, "pref_name": "C15 ALCOHOL, 3 EO, 4 PO", "inchikey": "AAXSVJORBRAKAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-37-26-30(2)39-28-32(4)41-29-33(5)40-27-31(3)38-25-24-36-23-22-35-21-19-34/h30-34H,6-29H2,1-5H3", "smiles": "CCCCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 3232357, "pref_name": "2,2',4,5-TETRABROMO-1,1'-BIPHENYL (PBB 48)", "inchikey": "PALAXWMMBSLIDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H", "smiles": "Brc1ccccc1-c1cc(Br)c(Br)cc1Br"}, {"compound_id": 3450757, "pref_name": "3-(BROMOMETHYL)-7-(4-CHLOROPHENYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOLE", "inchikey": "IPMXHADMPVXWFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrClNO2/c14-7-11-10-5-6-17-13(12(10)16-18-11)8-1-3-9(15)4-2-8/h1-4,13H,5-7H2", "smiles": "Clc1ccc(cc1)C2OCCc3c(CBr)onc23"}, {"compound_id": 3197537, "pref_name": "4-ETHOXY-3-(5-METHYL-4-OXO-7-PROPYL-1,4-DIHYDROIMIDAZO[5,1-F][1,2,4]TRIAZIN-2-YL)BENZOIC ACID", "inchikey": "KZNXGHYOSBOMJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O4/c1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(18(24)25)7-8-13(12)26-5-2/h7-9H,4-6H2,1-3H3,(H,24,25)(H,20,21,23)", "smiles": "CCCc1nc(c2n1[nH]c(nc2=O)c1cc(ccc1OCC)C(=O)O)C"}, {"compound_id": 3245341, "pref_name": "HYDROXYMETHYL VORICONAZOLE", "inchikey": "BGPPSFHHAYWTMX-LRDDRELGSA-N", "inchi": "InChI=1S/C16H14F3N5O2/c17-10-1-2-11(13(18)3-10)16(26,6-24-9-21-8-23-24)12(5-25)15-14(19)4-20-7-22-15/h1-4,7-9,12,25-26H,5-6H2/t12-,16-/m0/s1", "smiles": "c1cc(c(cc1F)F)[C@@](Cn1cncn1)([C@@H](CO)c1c(cncn1)F)O"}, {"compound_id": 3226295, "pref_name": "(2E)-4-{[1-(2,6-DIMETHYLPHENOXY)PROPAN-2-YL]AMINO}-4-OXOBUT-2-ENOIC ACID", "inchikey": "IHYIZOZHEMEBGX-BQYQJAHWSA-N", "inchi": "InChI=1S/C15H19NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-8,12H,9H2,1-3H3,(H,16,17)(H,18,19)/b8-7+", "smiles": "CC(COc1c(C)cccc1C)NC(=O)C=CC(O)=O"}, {"compound_id": 3238411, "pref_name": "HYDROXYDAIDZEIN", "inchikey": "DDKGKOOLFLYZDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H", "smiles": "Oc1ccc2C(=O)C(=COc2c1)c3ccc(O)c(O)c3"}, {"compound_id": 3441155, "pref_name": "2-(FURAN-2-YL)-7-METHOXYCHROMAN-4-ONE", "inchikey": "JNTSJKLYDALISK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O4/c1-16-9-4-5-10-11(15)8-14(18-13(10)7-9)12-3-2-6-17-12/h2-7,14H,8H2,1H3", "smiles": "COc1ccc2C(=O)CC(Oc2c1)c3occc3"}, {"compound_id": 3459761, "pref_name": "N-(4-(2-AMINO-5-(P-TOLYLDIAZENYL)THIAZOL-4-YL)PHENYL)BENZAMIDE", "inchikey": "QHALQKSDMUYJOU-BYYHNAKLSA-N", "inchi": "InChI=1S/C23H19N5OS/c1-15-7-11-19(12-8-15)27-28-22-20(26-23(24)30-22)16-9-13-18(14-10-16)25-21(29)17-5-3-2-4-6-17/h2-14H,1H3,(H2,24,26)(H,25,29)/b28-27+", "smiles": "Cc1ccc(cc1)N=Nc2sc(N)nc2c3ccc(NC(=O)c4ccccc4)cc3"}, {"compound_id": 3244151, "pref_name": "3-PROPYLPHENOL", "inchikey": "MPWGZBWDLMDIHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-2-4-8-5-3-6-9(10)7-8/h3,5-7,10H,2,4H2,1H3", "smiles": "CCCc1cc(O)ccc1"}, {"compound_id": 3445274, "pref_name": "2,6-DICHLORO-9-[[P-(CHLOROMETHYL)PHENYL]METHYL]PURINE", "inchikey": "USHSCIQUGJAAGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl3N4/c14-5-8-1-3-9(4-2-8)6-20-7-17-10-11(15)18-13(16)19-12(10)20/h1-4,7H,5-6H2", "smiles": "ClCc1ccc(Cn2cnc3c(Cl)nc(Cl)nc23)cc1"}, {"compound_id": 2320233, "pref_name": "PROPOXYPHENE", "inchikey": "XLMALTXPSGQGBX-GCJKJVERSA-N", "inchi": "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1", "smiles": "CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C"}, {"compound_id": 3459742, "pref_name": "1-(5-(3-METHOXY-4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)PHENYL)-3-(NAPHTHALEN-1-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHANONE", "inchikey": "RMYAIZIZHGGFSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H28N6O5/c1-21(39)37-30(17-29(34-37)28-9-5-7-23-6-3-4-8-27(23)28)24-12-15-31(32(16-24)42-2)43-20-25-19-36(35-33-25)18-22-10-13-26(14-11-22)38(40)41/h3-16,19,30H,17-18,20H2,1-2H3", "smiles": "COc1cc(ccc1OCc2cn(Cc3ccc(cc3)[N+](=O)[O-])nn2)C4CC(=NN4C(=O)C)c5cccc6ccccc56"}, {"compound_id": 3448624, "pref_name": "15-NORLIBIMINOL", "inchikey": "ZFLAQNRXNIGIQD-DGTMBMJNSA-N", "inchi": "InChI=1S/C14H24O2/c1-9(2)11-4-5-14(8-11)10(3)6-12(15)7-13(14)16/h10-13,15-16H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14+/m1/s1", "smiles": "C[C@@H]1C[C@H](O)C[C@H](O)[C@]12CC[C@H](C2)C(=C)C"}, {"compound_id": 3460430, "pref_name": "METHYL 2-((E)-3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDO)BENZOATE", "inchikey": "RLVDRXRKQYHBGF-VQHVLOKHSA-N", "inchi": "InChI=1S/C17H15NO5/c1-23-17(22)12-4-2-3-5-13(12)18-16(21)9-7-11-6-8-14(19)15(20)10-11/h2-10,19-20H,1H3,(H,18,21)/b9-7+", "smiles": "COC(=O)c1ccccc1NC(=O)\\C=C\\c2ccc(O)c(O)c2"}, {"compound_id": 3196490, "pref_name": "2,4-DIMETHYLBENZENESULFONIC ACID", "inchikey": "CHZLVSBMXZSPNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3S.H3N/c1-6-3-4-8(7(2)5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H3", "smiles": "[NH4+].Cc1ccc(c(C)c1)[S]([O-])(=O)=O"}, {"compound_id": 3228178, "pref_name": "5-PHENYLBARBITURIC ACID", "inchikey": "HTEHILLCBQWTLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O3/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h1-5,7H,(H2,11,12,13,14,15)", "smiles": "O=C1NC(=O)C(C(=O)N1)c1ccccc1"}, {"compound_id": 3222490, "pref_name": "3-[(ETHYLTHIO)METHYL]HEPTANE", "inchikey": "DFXBBTTUNWKCBF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22S/c1-4-7-8-10(5-2)9-11-6-3/h10H,4-9H2,1-3H3", "smiles": "S(CC)CC(CC)CCCC"}, {"compound_id": 3210570, "pref_name": "TETRAHYDRO-1,3,4-TRIS(HYDROXYMETHYL)IMIDAZO[4,5-D]IMIDAZOLE-2,5(1H,3H)-DIONE", "inchikey": "IQAIFQCNPCBECX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12N4O5/c12-1-9-4-5(11(3-14)7(9)16)10(2-13)6(15)8-4/h4-5,12-14H,1-3H2,(H,8,15)", "smiles": "O=C1NC2N(C(=O)N(CO)C2N1CO)CO"}, {"compound_id": 3444075, "pref_name": "7ALPHA-4'-AMINO-PHENYL-6ALPHA,14ALPHA-ENDO-ETHENOTETRAHYDROTHEBAINE", "inchikey": "IOUCCQZDNTVKOP-QGUHJXFESA-N", "inchi": "InChI=1S/C27H30N2O3/c1-29-13-12-26-22-17-6-9-20(30-2)23(22)32-24(26)27(31-3)11-10-25(26,21(29)14-17)15-19(27)16-4-7-18(28)8-5-16/h4-11,19,21,24H,12-15,28H2,1-3H3/t19-,21-,24-,25-,26+,27-/m1/s1", "smiles": "COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@@]6(OC)C=C[C@@]35C[C@@H]6c7ccc(N)cc7"}, {"compound_id": 3209850, "pref_name": "1,6-HEXANEDIOL, DICARBAMATE", "inchikey": "JNWPFPFXZSAHGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N2O4/c9-7(11)13-5-3-1-2-4-6-14-8(10)12/h1-6H2,(H2,9,11)(H2,10,12)", "smiles": "NC(=O)OCCCCCCOC(N)=O"}, {"compound_id": 3233955, "pref_name": "2-METHYLPIPERIDINE", "inchikey": "NNWUEBIEOFQMSS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3", "smiles": "N1CCCCC1C"}, {"compound_id": 3209222, "pref_name": "SODIUM 6-AMINO-5-[[2,3-DIHYDRO-1,3-DIOXO-2-(P-TOLYL)-1H-ISOINDOL-5-YL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "BBBJITFOTVKXOR-UHFFFAOYSA-M", "inchi": "InChI=1/C25H18N4O6S.Na/c1-13-2-6-16(7-3-13)29-24(31)18-8-5-15(11-19(18)25(29)32)27-28-23-20(26)9-4-14-10-17(36(33,34)35)12-21(30)22(14)23;/h2-12,30H,26H2,1H3,(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].O=C1C2=CC=C(N=NC3=C(N)C=CC4=CC(=CC(O)=C43)S(=O)(=O)[O-])C=C2C(=O)N1C5=CC=C(C=C5)C"}, {"compound_id": 3431591, "pref_name": "5,7,8-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "NXHQVROAKYDSNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H", "smiles": "Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(O)c3O2"}, {"compound_id": 3450375, "pref_name": "CATUNAROSIDE C", "inchikey": "SVGKMGNAYFERDG-ZSJIPZQCSA-N", "inchi": "InChI=1S/C54H88O23/c1-22-31(58)35(62)38(65)44(70-22)76-42-41(75-45-39(66)36(63)32(59)24(19-55)71-45)34(61)26(21-57)73-47(42)74-29-12-13-51(6)27(50(29,4)5)11-14-53(8)28(51)10-9-23-30-43(68)49(2,3)15-17-54(30,18-16-52(23,53)7)48(69)77-46-40(67)37(64)33(60)25(20-56)72-46/h9,22,24-47,55-68H,10-21H2,1-8H3/t22-,24+,25+,26+,27-,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7[C@H](O)C(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3204385, "pref_name": "CYCLO(L-PHE-L-PRO)", "inchikey": "QZBUWPVZSXDWSB-RYUDHWBXSA-N", "inchi": "InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12-/m0/s1", "smiles": "O=C1NC(C(=O)N2CCCC12)CC=3C=CC=CC3"}, {"compound_id": 3245432, "pref_name": "CEFCAPENE", "inchikey": "HJJRIJDTIPFROI-NVKITGPLSA-N", "inchi": "InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1", "smiles": "CC/C=C(/c1csc(n1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O"}, {"compound_id": 3202947, "pref_name": "1-DEOXY-1-[2-(PHENYLAZO)-3,4-XYLIDINO]-D-RIBITOL", "inchikey": "BVMBLTCSAVCYFW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H25N3O4/c1-12-8-9-15(20-10-16(24)19(26)17(25)11-23)18(13(12)2)22-21-14-6-4-3-5-7-14/h3-9,16-17,19-20,23-26H,10-11H2,1-2H3", "smiles": "OCC(O)C(O)C(O)CNC1=CC=C(C(=C1N=NC=2C=CC=CC2)C)C"}, {"compound_id": 3194971, "pref_name": "UNDECAN-2-OL", "inchikey": "XMUJIPOFTAHSOK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3", "smiles": "OC(C)CCCCCCCCC"}, {"compound_id": 3211906, "pref_name": "N-DESMETHYLROSUVASTATIN", "inchikey": "DJUKMHIJCDJSIJ-FHQWLQQXSA-N", "inchi": "InChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25)/b9-8+/t15-,16-/m0/s1", "smiles": "CC(C)c1c(/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)c(c2ccc(cc2)F)nc(n1)NS(=O)(=O)C"}, {"compound_id": 2320246, "pref_name": "BETAZOLE", "inchikey": "JXDFEQONERDKSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)", "smiles": "NCCc1cc[nH]n1"}, {"compound_id": 3430896, "pref_name": "METHYL 4-PYRIDYLKETONE", "inchikey": "WMQUKDQWMMOHSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3", "smiles": "CC(=O)c1ccncc1"}, {"compound_id": 3253177, "pref_name": "SODIUM DICHROMATE DIHYDRATE", "inchikey": "JYDRNIYTFCBIFC-UHFFFAOYSA-N", "inchi": "InChI=1S/2Cr.2Na.2H2O.7O/h;;;;2*1H2;;;;;;;/q;;2*+1;;;;;;;;2*-1", "smiles": "O.O.[Na+].[Na+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O"}, {"compound_id": 3239141, "pref_name": "METHYL 2,2-DICHLORO-1-METHYLCYCLOPROPANECARBOXYLATE", "inchikey": "JGCAZFUFORGMFB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8Cl2O2/c1-5(4(9)10-2)3-6(5,7)8/h3H2,1-2H3", "smiles": "O=C(OC)C1(C)CC1(Cl)Cl"}, {"compound_id": 3454614, "pref_name": "5-(4-CHLOROPHENYLIMINO)-N,2-DIMETHYL-N-PHENYL-2,5-DIHYDRO-1,2,4-THIADIAZOL-3-AMINE", "inchikey": "OBMXKJZUUDHOCV-OBGWFSINSA-N", "inchi": "InChI=1S/C16H15ClN4S/c1-20(14-6-4-3-5-7-14)16-19-15(22-21(16)2)18-13-10-8-12(17)9-11-13/h3-11H,1-2H3/b18-15+", "smiles": "CN(C1=N\\C(=N/c2ccc(Cl)cc2)\\SN1C)c3ccccc3"}, {"compound_id": 3261686, "pref_name": "4-PHENYLSEMICARBAZIDE", "inchikey": "MOCKWYUCPREFCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)", "smiles": "NNC(=O)Nc1ccccc1"}, {"compound_id": 3439429, "pref_name": "(E)-DIETHYL 4-(2-(3-(N,N-DIETHYLAMINO)-3-OXOPROP-1-ENYL)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "MEKLNZVLWRNINM-FOCLMDBBSA-N", "inchi": "InChI=1S/C26H34N2O5/c1-7-28(8-2)21(29)16-15-19-13-11-12-14-20(19)24-22(25(30)32-9-3)17(5)27-18(6)23(24)26(31)33-10-4/h11-16,24,27H,7-10H2,1-6H3/b16-15+", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2\\C=C\\C(=O)N(CC)CC)C(=O)OCC)C"}, {"compound_id": 3218734, "pref_name": "METHYL 3-OXO-4-PENTYLIDENECYCLOPENTANEACETATE", "inchikey": "LYAXDZCODXLABU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O3/c1-3-4-5-6-11-7-10(8-12(11)14)9-13(15)16-2/h6,10H,3-5,7-9H2,1-2H3", "smiles": "O=C(OC)CC1CC(=O)C(=CCCCC)C1"}, {"compound_id": 3450009, "pref_name": "4-HYDROXY-3-MESITYL-5,5-DIMETHYL-1-PROPOXY-1H-PYRROL-2(5H)-ONE", "inchikey": "MWMQSUMWSSLYMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO3/c1-7-8-22-19-17(21)15(16(20)18(19,5)6)14-12(3)9-11(2)10-13(14)4/h9-10,20H,7-8H2,1-6H3", "smiles": "CCCON1C(=O)C(=C(O)C1(C)C)c2c(C)cc(C)cc2C"}, {"compound_id": 3241134, "pref_name": "3,6,7-TRIMETHYLOCT-6-EN-1-YN-3-OL", "inchikey": "UOQFIGQMCWDDKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-6-11(5,12)8-7-10(4)9(2)3/h1,12H,7-8H2,2-5H3", "smiles": "CC(C)=C(C)CCC(C)(O)C#C"}, {"compound_id": 2126562, "pref_name": "ELIPRODIL", "inchikey": "GGUSQTSTQSHJAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2", "smiles": "OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1"}, {"compound_id": 3210151, "pref_name": 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"N-ACETYL-N-(4-(4-CYANOPHENOXY)BENZYL)-3-CYCLOPROPYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "BTWTYRBUSRBNKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4O3/c1-16(29)28(24(30)23-13-22(19-7-8-19)26-27(23)2)15-18-5-11-21(12-6-18)31-20-9-3-17(14-25)4-10-20/h3-6,9-13,19H,7-8,15H2,1-2H3", "smiles": "CC(=O)N(Cc1ccc(Oc2ccc(cc2)C#N)cc1)C(=O)c3cc(nn3C)C4CC4"}, {"compound_id": 3453961, "pref_name": "N-TERT-BUTYL-2-CHLORO-3,5-DIMETHYL-N'-(4-PENTYLBENZOYL)BENZOHYDRAZIDE", "inchikey": "LJKDYBDUENVZQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33ClN2O2/c1-7-8-9-10-19-11-13-20(14-12-19)23(29)27-28(25(4,5)6)24(30)21-16-17(2)15-18(3)22(21)26/h11-16H,7-10H2,1-6H3,(H,27,29)", "smiles": "CCCCCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2Cl)C(C)(C)C"}, {"compound_id": 3222376, "pref_name": "2,2'-OXYBIS-6-OXABICYCLO[3.1.0]HEXANE", "inchikey": "ADAHGVUHKDNLEB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O3/c1-3-7-9(12-7)5(1)11-6-2-4-8-10(6)13-8/h5-10H,1-4H2", "smiles": "O(C1CCC2OC12)C3CCC4OC34"}, {"compound_id": 3248743, "pref_name": "13-DOCOSENAMIDE, N-OCTADECYL-, (13Z)-", "inchikey": "FUSNPOOETKRESL-ZPHPHTNESA-N", "inchi": "InChI=1S/C40H79NO/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(42)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-39H2,1-2H3,(H,41,42)/b19-17-", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3238358, "pref_name": "1H-INDENE, 2,3-DIHYDRO-5-METHYL-", "inchikey": "RFXBCGVZEJEYGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-8-5-6-9-3-2-4-10(9)7-8/h5-7H,2-4H2,1H3", "smiles": "CC1=CC2=C(CCC2)C=C1"}, {"compound_id": 3459565, "pref_name": "2-(2-(PYRIDIN-2-YL)ETHYL)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "AGTMNWJQBPSYNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N2O2/c22-18-15-8-3-5-13-6-4-9-16(17(13)15)19(23)21(18)12-10-14-7-1-2-11-20-14/h1-9,11H,10,12H2", "smiles": "O=C1N(CCc2ccccn2)C(=O)c3cccc4cccc1c34"}, {"compound_id": 3250359, "pref_name": "1,8-BIS(DIMETHYLAMINO)NAPHTHALENE", "inchikey": "GJFNRSDCSTVPCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3", "smiles": "CN(C)c1cccc2cccc(N(C)C)c12"}, {"compound_id": 3448006, "pref_name": "2,2-DICHLORO-1-ETHYL-3-METHYL-N-(4-(TRIFLUOROMETHYL)PHENETHYL)CYCLOPROPANECARBOXAMIDE ", "inchikey": "NEGUFQXRUXGZPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18Cl2F3NO/c1-3-14(10(2)15(14,17)18)13(23)22-9-8-11-4-6-12(7-5-11)16(19,20)21/h4-7,10H,3,8-9H2,1-2H3,(H,22,23)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3430178, "pref_name": "2-(2-(4-CHLORO-2-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "CDGHBRDXSRSLEX-GFMRDNFCSA-N", "inchi": "InChI=1S/C20H19ClFN3OS/c1-3-13-4-7-15(8-5-13)23-19(26)11-16-12-27-20(25(16)2)24-18-9-6-14(21)10-17(18)22/h4-10,12H,3,11H2,1-2H3,(H,23,26)/b24-20-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(Cl)cc3F)\\N2C)cc1"}, {"compound_id": 3435512, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-2-METHYL-2,3-DIHYDROBENZOFURAN-6-CARBOHYDRAZIDE", "inchikey": "CALDISSJISJPMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O3/c1-14-9-15(2)11-19(10-14)22(27)25(23(4,5)6)24-21(26)18-8-7-17-12-16(3)28-20(17)13-18/h7-11,13,16H,12H2,1-6H3,(H,24,26)", "smiles": "CC1Cc2ccc(cc2O1)C(=O)NN(C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3203505, "pref_name": "C12 ALCOHOL, 4 EO, 5 PO", "inchikey": "RLTKXCNYNBYFNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72O10/c1-7-8-9-10-11-12-13-14-15-16-18-40-26-31(2)42-28-33(4)44-30-35(6)45-29-34(5)43-27-32(3)41-25-24-39-23-22-38-21-20-37-19-17-36/h31-36H,7-30H2,1-6H3", "smiles": "CCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3436962, "pref_name": "N-ETHYL-N'-PHENYLPIPERAZINOTHIOUREA", "inchikey": "AMAKMKORGOYKJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3S/c1-2-14-13(17)16-10-8-15(9-11-16)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,14,17)", "smiles": "CCNC(=S)N1CCN(CC1)c2ccccc2"}, {"compound_id": 3244131, "pref_name": "N,N-DIMETHYL-P-PHENYLENEDIAMINE", "inchikey": "BZORFPDSXLZWJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3", "smiles": "CN(C)c1ccc(N)cc1"}, {"compound_id": 3224460, "pref_name": "HEXANOIC ACID, 2-ETHYL-, HEXADECYL ESTER", "inchikey": "XJNUECKWDBNFJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(6-3)21-8-5-2/h23H,4-22H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC"}, {"compound_id": 3255318, "pref_name": "BENZENESULFONIC ACID, 4-METHYL-, BUTYL ESTER", "inchikey": "QYJXDIUNDMRLAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3", "smiles": "CCCCOS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3251506, "pref_name": "3,5-DIMETHYL-2-PROPYLPYRAZINE", "inchikey": "UTRAUCDSVCDVIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-4-5-9-8(3)11-7(2)6-10-9/h6H,4-5H2,1-3H3", "smiles": "CCCc1c(C)nc(C)cn1"}, {"compound_id": 3198773, "pref_name": "MAGNESIUM DIETHYL DICARBONATE", "inchikey": "MLSHDFKPYQNTED-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O5.Mg/c1-3-9-5(7)11-6(8)10-4-2;/h3-4H2,1-2H3;/q;+2", "smiles": "[Mg+2].CCOC(=O)OC(=O)OCC"}, {"compound_id": 3221237, "pref_name": "ETHYL CIS-4-AMINO-3-METHOXYPIPERIDINE-1-CARBOXYLATE MONOHYDROCHLORIDE", "inchikey": "JUIQWDFWJKAYQH-WLYNEOFISA-N", "inchi": "InChI=1S/C9H18N2O3/c1-3-14-9(12)11-5-4-7(10)8(6-11)13-2/h7-8H,3-6,10H2,1-2H3/t7-,8-/m0/s1", "smiles": "[Cl-].CCOC(=O)N1CCC(N)C(C1)OC.[H+]"}, {"compound_id": 3250548, "pref_name": "HEXAHYDRO-4-METHYL-N-(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)PHTHALIMIDE", "inchikey": "WWHKCKYSXZTSEP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30N2O2/c1-11-6-7-13-14(8-11)16(22)20(15(13)21)12-9-17(2,3)19-18(4,5)10-12/h11-14,19H,6-10H2,1-5H3", "smiles": "O=C1N(C(=O)C2CC(C)CCC12)C3CC(NC(C)(C)C3)(C)C"}, {"compound_id": 3454351, "pref_name": "DIHYDRONICOTYRINE", "inchikey": "VSECEWAIAJHRGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3-5,7,11H,2,6H2", "smiles": "C1CC=C(N1)c2cccnc2"}, {"compound_id": 3210640, "pref_name": "AZAQUINZOLE", "inchikey": "SCVCXWHEHAKJCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2/c1-2-4-11-10(3-1)5-7-14-8-6-13-9-12(11)14/h1-4,12-13H,5-9H2", "smiles": "C1CN2CCc3ccccc3C2CN1"}, {"compound_id": 3207412, "pref_name": "BRODIFACOUM O-GLUCURONIDE", "inchikey": "UGNYAZFBDKONOJ-WMNBIHONSA-N", "inchi": "InChI=1S/C37H31BrO9/c38-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-33(26-7-3-4-8-28(26)45-36(29)44)46-37-32(41)30(39)31(40)34(47-37)35(42)43/h1-16,23,27,30-32,34,37,39-41H,17-18H2,(H,42,43)/t23?,27?,30-,31-,32+,34-,37?/m0/s1", "smiles": "c1ccc2c(c1)CC(CC2c1c(c2ccccc2oc1=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccc(cc1)c1ccc(cc1)Br"}, {"compound_id": 3243792, "pref_name": "CUCURBITACIN R", "inchikey": "ITMUUFDDBRYVNJ-VOKXYEOFSA-N", "inchi": "InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23,31-32,36-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1", "smiles": "C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O"}, {"compound_id": 2319098, "pref_name": "CHLOROGUANIDE HYDROCHLORIDE", "inchikey": "SARMGXPVOFNNNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16ClN5.ClH/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9;/h3-7H,1-2H3,(H5,13,14,15,16,17);1H", "smiles": "CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl"}, {"compound_id": 3452526, "pref_name": "3',4'-DI-(4-METHYL-PHENYL)-4'H-SPIRO[ISOTHIOCHROMENE-3,5'-ISOXAZOL]-4(1H)-ONE", "inchikey": "MZXFAURWFICFJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21NO2S/c1-16-7-11-18(12-8-16)22-23(19-13-9-17(2)10-14-19)26-28-25(22)24(27)21-6-4-3-5-20(21)15-29-25/h3-14,22H,15H2,1-2H3", "smiles": "Cc1ccc(cc1)C2C(=NOC23SCc4ccccc4C3=O)c5ccc(C)cc5"}, {"compound_id": 3438224, "pref_name": "3-(FURANE-2-YL)-1-PHENYLPROP-2-EN-1-ONE", "inchikey": "BVAGSGSYUAOFPJ-CMDGGOBGSA-N", "inchi": "InChI=1S/C13H10O2/c14-13(11-5-2-1-3-6-11)9-8-12-7-4-10-15-12/h1-10H/b9-8+", "smiles": "O=C(\\C=C\\c1occc1)c2ccccc2"}, {"compound_id": 3458378, "pref_name": "2-(4-((4-(ACETYLCARBAMOYL)-4'-CHLOROBIPHENYL-2-YL)METHOXY)-2-FLUOROPHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID", "inchikey": "QRWIOGIAJQSZGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H31ClFN3O5/c1-21(42)39-35(43)23-9-14-29(22-7-11-26(37)12-8-22)25(17-23)20-46-28-13-15-30(31(38)19-28)34-40-32-18-24(36(44)45)10-16-33(32)41(34)27-5-3-2-4-6-27/h7-19,27H,2-6,20H2,1H3,(H,44,45)(H,39,42,43)", "smiles": "CC(=O)NC(=O)c1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3200791, "pref_name": "4-(4,4-DIMETHYL-3-OXOPYRAZOLIDIN-1-YL)BENZOIC ACID", "inchikey": "RZSMYBKVQYILRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O3/c1-12(2)7-14(13-11(12)17)9-5-3-8(4-6-9)10(15)16/h3-6H,7H2,1-2H3,(H,13,17)(H,15,16)", "smiles": "CC1(C)CN(NC1=O)c1ccc(cc1)C(O)=O"}, {"compound_id": 3262146, "pref_name": "N-METHYLMORPHINE", "inchikey": "UJSDOZFJXZOOGN-YKRRISCLSA-O", "inchi": "InChI=1S/C18H21NO3/c1-19(2)8-7-18-11-4-6-14(21)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,21H,7-9H2,1-2H3/p+1/t11-,12-,14-,17-,18-/m0/s1", "smiles": "C[N+]1(C)CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@H]1[C@@H]2C=C[C@@H]4O)=C35"}, {"compound_id": 3205809, "pref_name": "ISOPROPYL PHENYL KETONE", "inchikey": "BSMGLVDZZMBWQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3", "smiles": "CC(C)C(=O)c1ccccc1"}, {"compound_id": 3450993, "pref_name": "RAC-2-ACETYLAMINO-3-(2-FURYL)PROPANOIC ACID", "inchikey": "GFVYWXULHGXCNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4/c1-6(11)10-8(9(12)13)5-7-3-2-4-14-7/h2-4,8H,5H2,1H3,(H,10,11)(H,12,13)", "smiles": "CC(=O)NC(Cc1occc1)C(=O)O"}, {"compound_id": 3458538, "pref_name": "5-ALLYL-1-(2-HYDROXYETHOXY)-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "DUFAJGBBMMIYQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O4S/c1-2-6-12-13(19)16-15(20)17(21-10-9-18)14(12)22-11-7-4-3-5-8-11/h2-5,7-8,18H,1,6,9-10H2,(H,16,19,20)", "smiles": "OCCON1C(=O)NC(=O)C(=C1Sc2ccccc2)CC=C"}, {"compound_id": 3454979, "pref_name": "(E)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANO-N-METHYLPENTANIMIDAMIDE", "inchikey": "XIMAVZOSPGNLKM-GHRIWEEISA-N", "inchi": "InChI=1S/C13H17ClN4/c1-3-4-5-13(17-10-15)18(2)9-11-6-7-12(14)16-8-11/h6-8H,3-5,9H2,1-2H3/b17-13+", "smiles": "CCCC\\C(=N/C#N)\\N(C)Cc1ccc(Cl)nc1"}, {"compound_id": 3435776, "pref_name": "N'-(4-(2-HYDROXYPHENYLAMINO)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "GJEPPVOGZSSCTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N9O2/c30-15-6-2-1-5-14(15)23-18-25-19(24-16-7-3-4-10-22-16)27-20(26-18)29-28-17(31)13-8-11-21-12-9-13/h1-12,30H,(H,28,31)(H3,22,23,24,25,26,27,29)", "smiles": "Oc1ccccc1Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2"}, {"compound_id": 3443906, "pref_name": "CIS-(E)-2-(3-(2,4-DICHLOROPHENOXY)-2-(3,4-CHLOROPHENYL)-4-OXOAZETIDIN-1-YL)-5-(2-(5-CHLORO-3-METHYL-1-PHENYL-1HPYRAZOL-4-YL)VINYL)-6,7-DIHYDRO-7,7-DIMETHYLBENZO[B]THIOPHENE-3-CARBONITRILE", "inchikey": "HVZPJCHUHKLSAG-DZBPJHJRSA-N", "inchi": "InChI=1S/C38H27Cl5N4O2S/c1-20-25(35(43)47(45-20)24-7-5-4-6-8-24)12-9-21-15-26-27(19-44)37(50-34(26)38(2,3)18-21)46-32(22-10-13-28(40)29(41)16-22)33(36(46)48)49-31-14-11-23(39)17-30(31)42/h4-17,32-33H,18H2,1-3H3/b12-9+/t32-,33+/m1/s1", "smiles": "Cc1nn(c(Cl)c1\\C=C\\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccc(Cl)c(Cl)c6)c7ccccc7"}, {"compound_id": 3455327, "pref_name": "N-ALLYL-2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "QZRPAHNVOWPJIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClNO/c1-4-10-17(14(18)11-16)15(12(2)3)13-8-6-5-7-9-13/h4-9H,1,10-11H2,2-3H3", "smiles": "CC(=C(N(CC=C)C(=O)CCl)c1ccccc1)C"}, {"compound_id": 3194071, "pref_name": "OCTAMETHYLTRISILOXANE", "inchikey": "CXQXSVUQTKDNFP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3", "smiles": "O([Si](O[Si](C)(C)C)(C)C)[Si](C)(C)C"}, {"compound_id": 3455903, "pref_name": "RAC-ETHYL 4-(2-BENZYLPENTYLOXY)BENZOATE", "inchikey": "CSEGIWQBAUCINB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O3/c1-3-8-18(15-17-9-6-5-7-10-17)16-24-20-13-11-19(12-14-20)21(22)23-4-2/h5-7,9-14,18H,3-4,8,15-16H2,1-2H3", "smiles": "CCCC(COc1ccc(cc1)C(=O)OCC)Cc2ccccc2"}, {"compound_id": 3222344, "pref_name": "FAMOXADONE", "inchikey": "PCCSBWNGDMYFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3", "smiles": "CC1(OC(=O)N(NC2=CC=CC=C2)C1=O)C1=CC=C(OC2=CC=CC=C2)C=C1"}, {"compound_id": 3209278, "pref_name": "ACETAMIDE, N-[2-[(2-CYANO-6-IODO-4-NITROPHENYL)AZO]-5-(DIETHYLAMINO)-4-METHOXYPHENYL]-", "inchikey": "IZORMMLJZNGANB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21IN6O4/c1-5-26(6-2)18-9-16(23-12(3)28)17(10-19(18)31-4)24-25-20-13(11-22)7-14(27(29)30)8-15(20)21/h7-10H,5-6H2,1-4H3,(H,23,28)/b25-24+", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(I)cc(cc1C#N)[N+](=O)[O-]"}, {"compound_id": 3201477, "pref_name": "2-METHYLBUTYL PALMITATE", "inchikey": "JMWUDENRAYGYDI-UHFFFAOYSA-N", "inchi": "InChI=1/C21H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)23-19-20(3)5-2/h20H,4-19H2,1-3H3", "smiles": "O=C(OCC(C)CC)CCCCCCCCCCCCCCC"}, {"compound_id": 3447782, "pref_name": "1-(6-CHLORO-3-PYRIDINYLMETHYL)-3,5-DIMETHYL-2-NITROIMINOHEXAHYDRO-1,3,5-TRIAZINE", "inchikey": "JSQALCOPVQFHFG-SDNWHVSQSA-N", "inchi": "InChI=1S/C11H15ClN6O2/c1-15-7-16(2)11(14-18(19)20)17(8-15)6-9-3-4-10(12)13-5-9/h3-5H,6-8H2,1-2H3/b14-11+", "smiles": "CN1CN(C)\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1"}, {"compound_id": 3454187, "pref_name": "2-(3-((2,4-DIMETHYLPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "KQKPTTDWNCKQJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-13-8-9-17(14(2)10-13)23-12-15-6-5-7-16(11-15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)", "smiles": "CNC(=O)C(OC)c1cccc(COc2ccc(C)cc2C)c1"}, {"compound_id": 3208912, "pref_name": "2-METHYL-2-BUTENE-1,4-DIYL DIACETATE", "inchikey": "LJPNEMAMFITRSO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O4/c1-7(6-13-9(3)11)4-5-12-8(2)10/h4H,5-6H2,1-3H3", "smiles": "O=C(OCC=C(C)COC(=O)C)C"}, {"compound_id": 3440625, "pref_name": "4-METHOXY-1H-PHENALEN-1-ONE", "inchikey": "OWKBIWSNNQNYCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2/c1-16-13-8-5-9-3-2-4-10-12(15)7-6-11(13)14(9)10/h2-8H,1H3", "smiles": "COc1ccc2cccc3C(=O)C=Cc1c23"}, {"compound_id": 3232228, "pref_name": "2-PYRIDINECARBOXYLIC ACID, 4-(ACETYLAMINO)-3,6-DICHLORO-, METHYL ESTER", "inchikey": "CSKIJJZFXAACON-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2N2O3/c1-4(14)12-5-3-6(10)13-8(7(5)11)9(15)16-2/h3H,1-2H3,(H,12,13,14)", "smiles": "COC(=O)c1nc(Cl)cc(NC(C)=O)c1Cl"}, {"compound_id": 3253349, "pref_name": "PERFLUORO-3,7-DIMETHYLOCTANOIC ACID", "inchikey": "KZUSAXRVIONPJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,8(21,22)23)5(15,16)7(19,20)6(17,18)4(14,9(24,25)26)10(27,28)29/h(H,30,31)", "smiles": "OC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3441965, "pref_name": "4-BROMO-5-(1-(3,3-DICHLOROALLYL)-1H-INDOL-3-YL)OXAZOLE", "inchikey": "PWQIRAQXROZMDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9BrCl2N2O/c15-14-13(20-8-18-14)10-7-19(6-5-12(16)17)11-4-2-1-3-9(10)11/h1-5,7-8H,6H2", "smiles": "ClC(=CCn1cc(c2ocnc2Br)c3ccccc13)Cl"}, {"compound_id": 3441779, "pref_name": "O,O,O',O'-TETRAETHYL S,S'-PENTANE-1,5-DIYL DIPHOSPHOROTHIOATE", "inchikey": "KZROMZCICLWKQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H30O6P2S2/c1-5-16-20(14,17-6-2)22-12-10-9-11-13-23-21(15,18-7-3)19-8-4/h5-13H2,1-4H3", "smiles": "CCOP(=O)(OCC)SCCCCCSP(=O)(OCC)OCC"}, {"compound_id": 3207049, "pref_name": "2-NAPHTHALENESULFONIC ACID, 7-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(2-SULFOPHENYL)AZO]-", "inchikey": "PXAHDGWGMUDBSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl2N6O7S2/c20-17-23-18(21)25-19(24-17)22-10-5-6-11-9(7-10)8-14(36(32,33)34)15(16(11)28)27-26-12-3-1-2-4-13(12)35(29,30)31/h1-8,26H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25)/b27-15-", "smiles": "OS(=O)(=O)c1ccccc1N/N=C/1C(=O)c2c(cc(Nc3nc(Cl)nc(Cl)n3)cc2)C=C1S(=O)(=O)O"}, {"compound_id": 3240329, "pref_name": "TRINITROANISOLE", "inchikey": "FMXDVBRYDYFVGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)2-4(8(11)12)3-6(7)10(15)16/h2-3H,1H3", "smiles": "COc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3208374, "pref_name": "2-HYDROXYPROPYL VALERATE", "inchikey": "NEEPKCJTYSMSQT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O3/c1-3-4-5-8(10)11-6-7(2)9/h7,9H,3-6H2,1-2H3", "smiles": "O=C(OCC(O)C)CCCC"}, {"compound_id": 3454011, "pref_name": "(R)-4-((R)-1-OXO-1-PROPOXYPROPAN-2-YLOXY)PHENYL 2-(4-(5-CHLORO-3-FLUOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "YENXARXXNBMAHG-IAGOWNOFSA-N", "inchi": "InChI=1S/C26H25ClFNO7/c1-4-13-32-25(30)16(2)33-19-7-11-22(12-8-19)36-26(31)17(3)34-20-5-9-21(10-6-20)35-24-23(28)14-18(27)15-29-24/h5-12,14-17H,4,13H2,1-3H3/t16-,17-/m1/s1", "smiles": "CCCOC(=O)[C@@H](C)Oc1ccc(OC(=O)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2)cc1"}, {"compound_id": 3212785, "pref_name": "CEPHAMYCIN A", "inchikey": "AGMXVTRKEHGDRH-MYWSHXOVSA-N", "inchi": "InChI=1S/C25H29N3O14S2/c1-39-17(10-13-6-8-15(9-7-13)42-44(36,37)38)22(34)41-11-14-12-43-24-25(40-2,23(35)28(24)19(14)21(32)33)27-18(29)5-3-4-16(26)20(30)31/h6-10,16,24H,3-5,11-12,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)(H,36,37,38)/b17-10-/t16-,24-,25+/m1/s1", "smiles": "CO/C(=Cc1ccc(cc1)OS(=O)(=O)O)/C(=O)OCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CCC[C@H](C(=O)O)N)OC)SC2)C(=O)O"}, {"compound_id": 3228426, "pref_name": "DEOXY-5-METHYLCYTIDYLIC ACID", "inchikey": "RGDVNLHBCKWZDA-XLPZGREQSA-N", "inchi": "InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1", "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1N"}, {"compound_id": 3221572, "pref_name": "3,6,9,16,19-PENTAOXAHENICOSANE-1,21-DIYL DILAURATE", "inchikey": "TWTBVGOCMCEYLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H78O9/c1-3-5-7-9-11-13-15-17-21-25-39(41)48-37-35-46-32-30-44-28-24-20-19-23-27-43-29-31-45-33-34-47-36-38-49-40(42)26-22-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCCCCCOCCOCCOCCOC(=O)CCCCCCCCCCC"}, {"compound_id": 3231508, "pref_name": "ISOCYANIC ACID, ALPHA-PHENYL-P-TOLYL ESTER", "inchikey": "AGAYZDNGCFSGLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO/c16-11-15-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10H2", "smiles": "O=C=Nc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3444258, "pref_name": "4-[2-HYDROXY-3-(4-PHENYL-PIPERAZIN-1-YL)-PROPOXY]-4-AZA-TRICYCLO[5.2.1.0(2,6)]DEC-8-ENE-3,5-DIONE", "inchikey": "GHDNAOMLMMZWQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N3O4/c26-18(13-23-8-10-24(11-9-23)17-4-2-1-3-5-17)14-29-25-21(27)19-15-6-7-16(12-15)20(19)22(25)28/h1-7,15-16,18-20,26H,8-14H2", "smiles": "OC(CON1C(=O)C2C3CC(C=C3)C2C1=O)CN4CCN(CC4)c5ccccc5"}, {"compound_id": 3238520, "pref_name": "PROPANENITRILE, 3-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]AMINO]-", "inchikey": "BLQXHXLSDYOZLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN5O2/c1-11-9-12(19-8-2-7-18)3-5-15(11)20-21-16-6-4-13(22(23)24)10-14(16)17/h3-6,9-10,19H,2,8H2,1H3/b21-20+", "smiles": "Cc1c(ccc(NCCC#N)c1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3434667, "pref_name": "N'-TERT-BUTYL-N'-(3-CHLOROBENZOYL)-2,4-DIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "JICAKSNAMXOQLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClN2O3/c1-13-11-18-14(2)17(9-10-19(18)28-13)20(26)24-25(22(3,4)5)21(27)15-7-6-8-16(23)12-15/h6-10,12-13H,11H2,1-5H3,(H,24,26)", "smiles": "CC1Cc2c(C)c(ccc2O1)C(=O)NN(C(=O)c3cccc(Cl)c3)C(C)(C)C"}, {"compound_id": 3193886, "pref_name": "CYCLOHEXANE, PENTADECYL-", "inchikey": "ZNUABQHWFGTOCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h21H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCC1CCCCC1"}, {"compound_id": 2125513, "pref_name": "TRIAMCINOLONE", "inchikey": "GFNANZIMVAIWHM-OBYCQNJPSA-N", "inchi": "InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1", "smiles": "C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F"}, {"compound_id": 3456593, "pref_name": "DISODIUM MONOMETHANEARSONATE", "inchikey": "SDIXRDNYIMOKSG-UHFFFAOYSA-L", "inchi": "InChI=1S/CH5AsO3.2Na/c1-2(3,4)5;;/h1H3,(H2,3,4,5);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].C[As](=O)([O-])[O-]"}, {"compound_id": 3244130, "pref_name": "2-NAPHTHALENESULFONAMIDE, N-[2-(4-OXO-4H-3,1-BENZOXAZIN-2-YL)PHENYL]-", "inchikey": "SYRKOPHMPLPLPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2O4S/c27-24-20-10-4-5-11-21(20)25-23(30-24)19-9-3-6-12-22(19)26-31(28,29)18-14-13-16-7-1-2-8-17(16)15-18/h1-15,26H", "smiles": "O=c1oc(nc2c1cccc2)c1c(NS(=O)(=O)c2cc3c(cccc3)cc2)cccc1"}, {"compound_id": 3237423, "pref_name": "ETHYL CHLOROFLUOROACETATE", "inchikey": "WUHVJSONZHSDFC-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6ClFO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3", "smiles": "O=C(OCC)C(F)Cl"}, {"compound_id": 3256378, "pref_name": "1H-PYRAZOLE,3-METHYL-5-PHENYL-", "inchikey": "QHRSESMSOJZMCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)", "smiles": "Cc1cc(n[nH]1)c1ccccc1"}, {"compound_id": 3232258, "pref_name": "2,5-DIHYDRO-1H-PYRAZOL-3-AMINE DIHYDROCHLORIDE", "inchikey": "RDJUSZXKPLSYPX-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7N3.2ClH/c4-3-1-2-5-6-3;;/h1,5-6H,2,4H2;2*1H", "smiles": "Cl.Cl.NC1=CCNN1"}, {"compound_id": 3225227, "pref_name": "3-CIS-HYDROXYCYCLOHEXYL GLYBURIDE", "inchikey": "VFBAJFAMXTVSQA-ZWKOTPCHSA-N", "inchi": "InChI=1S/C23H28ClN3O6S/c1-33-21-10-7-16(24)13-20(21)22(29)25-12-11-15-5-8-19(9-6-15)34(31,32)27-23(30)26-17-3-2-4-18(28)14-17/h5-10,13,17-18,28H,2-4,11-12,14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18+/m0/s1", "smiles": "COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=N[C@H]1CCC[C@H](C1)O)O)O)Cl"}, {"compound_id": 3252902, "pref_name": "4-HYDROXY-2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-ONE", "inchikey": "CZWSBAFIAZKCRV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,7,10H,5H2,1-3H3", "smiles": "O=C1C(=CC(O)CC1(C)C)C"}, {"compound_id": 3197906, "pref_name": "2-CHLOROACRYLAMIDE", "inchikey": "YBXYCBGDIALKAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4ClNO/c1-2(4)3(5)6/h1H2,(H2,5,6)", "smiles": "NC(=O)C(=C)Cl"}, {"compound_id": 3257471, "pref_name": "ALLOXAN", "inchikey": "HIMXGTXNXJYFGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)", "smiles": "C1(=O)C(=O)NC(=O)NC1=O"}, {"compound_id": 3454422, "pref_name": "2-CYANO-N-(1-(4-(DIFLUOROMETHOXY)PHENYL)ETHYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "XDKJZYFQOXLJGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20F2N2O2/c1-10(20-14(21)13(9-19)16(2,3)4)11-5-7-12(8-6-11)22-15(17)18/h5-8,10,13,15H,1-4H3,(H,20,21)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(OC(F)F)cc1"}, {"compound_id": 2124876, "pref_name": "OZENOXACIN", "inchikey": "XPIJWUTXQAGSLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27)", "smiles": "CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C"}, {"compound_id": 3453938, "pref_name": "(4-CHLOROPHENYL)(4-(P-TOLYLAMINO)-3,4-DIHYDROQUINOLIN-1(2H)-YL)METHANONE", "inchikey": "CXTWGQVBMOBBNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21ClN2O/c1-16-6-12-19(13-7-16)25-21-14-15-26(22-5-3-2-4-20(21)22)23(27)17-8-10-18(24)11-9-17/h2-13,21,25H,14-15H2,1H3", "smiles": "Cc1ccc(NC2CCN(C(=O)c3ccc(Cl)cc3)c4ccccc24)cc1"}, {"compound_id": 3435660, "pref_name": "6-(CHLOROMETHYL)-3-HYDROXY-2-{[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]METHYL}-4H-PYRAN-4-ONE", "inchikey": "VPFWQTRHFFOJQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN2O4/c1-24-16-5-3-2-4-14(16)21-8-6-20(7-9-21)12-17-18(23)15(22)10-13(11-19)25-17/h2-5,10,23H,6-9,11-12H2,1H3", "smiles": "COc1ccccc1N2CCN(CC3=C(O)C(=O)C=C(CCl)O3)CC2"}, {"compound_id": 3215518, "pref_name": "4-[(TOLYL)AMINO]BENZENESULPHONIC ACID", "inchikey": "LJPQSZVZLDUAQO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13NO3S/c15-18(16,17)13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,15,16,17)", "smiles": "O=S(=O)(O)C1=CC=C(C=C1)NCC=2C=CC=CC2"}, {"compound_id": 2127190, "pref_name": "LEVOMILNACIPRAN", "inchikey": "GJJFMKBJSRMPLA-DZGCQCFKSA-N", "inchi": "InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1", "smiles": "CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN"}, {"compound_id": 3438927, "pref_name": "(Z)-3-(3,4-METHYLENEDIOXYPHENYL)-2-PHENYL-PROP-2-ENOIC ACID", "inchikey": "LNIVRFHJOOGJCG-JYRVWZFOSA-N", "inchi": "InChI=1S/C16H12O4/c17-16(18)13(12-4-2-1-3-5-12)8-11-6-7-14-15(9-11)20-10-19-14/h1-9H,10H2,(H,17,18)/b13-8-", "smiles": "OC(=O)\\C(=C/c1ccc2OCOc2c1)\\c3ccccc3"}, {"compound_id": 3455004, "pref_name": "3-IODO-N2-ISOPROPYL-N1-(4-METHOXY-2-METHYLPHENYL)PHTHALAMIDE", "inchikey": "SVKLCQPUCHRKDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21IN2O3/c1-11(2)21-19(24)17-14(6-5-7-15(17)20)18(23)22-16-9-8-13(25-4)10-12(16)3/h5-11H,1-4H3,(H,21,24)(H,22,23)", "smiles": "COc1ccc(NC(=O)c2cccc(I)c2C(=O)NC(C)C)c(C)c1"}, {"compound_id": 3220803, "pref_name": "2-HEXENOIC ACID, 5-METHYL-, METHYL ESTER", "inchikey": "KNSMNULJDOTFMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-7(2)5-4-6-8(9)10-3/h4,6-7H,5H2,1-3H3/b6-4+", "smiles": "COC(=O)/C=C/CC(C)C"}, {"compound_id": 3259085, "pref_name": "(1-METHOXY-1-METHYLETHYL)CYCLOHEPTANE", "inchikey": "SGSKWKGPQDARMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-11(2,12-3)10-8-6-4-5-7-9-10/h10H,4-9H2,1-3H3", "smiles": "COC(C)(C)C1CCCCCC1"}, {"compound_id": 3251618, "pref_name": "TERT-BUTYL ETHYL THIODICARBONATE", "inchikey": "SCDYJZRCPTZSIP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O4S/c1-5-13-7(10)11-6(9)12-8(2,3)4/h5H2,1-4H3", "smiles": "O=C(OC(=O)SCC)OC(C)(C)C"}, {"compound_id": 3253990, "pref_name": "3,9-BIS(2,6-DI-TERT-BUTYL-4-METHYLPHENOXY)-2,4,8,10-TETRAOXA-3,9-DIPHOSPHASPIRO[5.5]UNDECANE", "inchikey": "JFOOBOUJFYLWAR-UHFFFAOYSA-N", "smiles": "CC1=CC(C(C)(C)C)=C(OP(OC2)OCC32COP(OC4=C(C(C)(C)C)C=C(C)C=C4C(C)(C)C)OC3)C(C(C)(C)C)=C1"}, {"compound_id": 3197259, "pref_name": "{4-[(ETHENYLOXY)METHYL]CYCLOHEXYL}METHANOL", "inchikey": "INRGAWUQFOBNKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h2,9-11H,1,3-8H2/t9-,10+", "smiles": "OCC1CCC(COC=C)CC1"}, {"compound_id": 3450388, "pref_name": "LANSIUMAMIDE B", "inchikey": "VJGRWRRIAJQNFU-NQDQBVNISA-N", "inchi": "InChI=1S/C18H17NO/c1-19(15-14-17-10-6-3-7-11-17)18(20)13-12-16-8-4-2-5-9-16/h2-15H,1H3/b13-12+,15-14-", "smiles": "CN(\\C=C/c1ccccc1)C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3437476, "pref_name": "4-{4-(QUINAZOLIN-4-YLOXY)-6-[4-(2,3,4-TRIMETHOXY-BENZYL)-PIPERAZIN-1-YL]-1,3,5-TRIAZINE-2-YLAMINO}2-TRIFLUOROMETHYLBENZONITRILE", "inchikey": "BVRYFDRUORSAPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H30F3N9O4/c1-46-26-11-9-21(27(47-2)28(26)48-3)18-44-12-14-45(15-13-44)31-41-30(40-22-10-8-20(17-37)24(16-22)33(34,35)36)42-32(43-31)49-29-23-6-4-5-7-25(23)38-19-39-29/h4-11,16,19H,12-15,18H2,1-3H3,(H,40,41,42,43)", "smiles": "COc1ccc(CN2CCN(CC2)c3nc(Nc4ccc(C#N)c(c4)C(F)(F)F)nc(Oc5ncnc6ccccc56)n3)c(OC)c1OC"}, {"compound_id": 3247261, "pref_name": "3,4',5-TRIS(1,1-DIMETHYLETHYL)[1,1'-BIPHENYL]-4-OL", "inchikey": "USTAEAIVHPZIQS-UHFFFAOYSA-N", "inchi": "InChI=1/C24H34O/c1-22(2,3)18-12-10-16(11-13-18)17-14-19(23(4,5)6)21(25)20(15-17)24(7,8)9/h10-15,25H,1-9H3", "smiles": "OC=1C(=CC(=CC1C(C)(C)C)C2=CC=C(C=C2)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3237248, "pref_name": "1-[[4,6-BIS(METHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]ANTHRAQUINONE", "inchikey": "HYIZIULQZWGIEC-UHFFFAOYSA-N", "inchi": "InChI=1/C31H24N6O2/c1-36(20-12-5-3-6-13-20)30-33-29(34-31(35-30)37(2)21-14-7-4-8-15-21)32-25-19-11-18-24-26(25)28(39)23-17-10-9-16-22(23)27(24)38/h3-19H,1-2H3,(H,32,33,34,35)", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=CC13)NC=4N=C(N=C(N4)N(C=5C=CC=CC5)C)N(C=6C=CC=CC6)C"}, {"compound_id": 3233469, "pref_name": "GLYCYL-L-LEUCINE", "inchikey": "DKEXFJVMVGETOO-LURJTMIESA-N", "inchi": "InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1", "smiles": "CC(C)CC(C(=O)O)NC(=O)CN"}, {"compound_id": 3223479, "pref_name": "3-FURANCARBOXALDEHYDE, TETRAHYDRO-", "inchikey": "GSUBXIVOZXWGKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c6-3-5-1-2-7-4-5/h3,5H,1-2,4H2", "smiles": "O=CC1CCOC1"}, {"compound_id": 3259848, "pref_name": "DINOSEB ACETATE", "inchikey": "RDJTWDKSYLLHRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3", "smiles": "CCC(C)c1cc(cc(c1OC(C)=O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3442498, "pref_name": "3-(((9H-FLUOREN-9-YL)METHOXY)CARBONYLAMINO)-3-((5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOIC ACID", "inchikey": "QYJGDEROKVTQQM-WZNAITLGSA-N", "inchi": "InChI=1S/C26H29NO8/c1-26(2)34-23-22(31-3)21(33-24(23)35-26)19(12-20(28)29)27-25(30)32-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19,21-24H,12-13H2,1-3H3,(H,27,30)(H,28,29)/t19?,21-,22+,23-,24-/m1/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)C(CC(=O)O)NC(=O)OCC3c4ccccc4c5ccccc35"}, {"compound_id": 3252810, "pref_name": "[S(R*,R*)]-2,3-BIS[(4-METHYLBENZOYL)OXY]SUCCINIC ACID", "inchikey": "CMIBUZBMZCBCAT-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)", "smiles": "O=C(OC(C(=O)O)C(OC(=O)C1=CC=C(C=C1)C)C(=O)O)C2=CC=C(C=C2)C"}, {"compound_id": 3439916, "pref_name": "4-METHYL-N-[4-(3-METHYL-BENZYLOXY)-PHENYL]-N-(TOLUENE-4-SULFONYL)-BENZENESULFONAMIDE", "inchikey": "OOXCFZRITQBDFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27NO5S2/c1-21-7-15-27(16-8-21)35(30,31)29(36(32,33)28-17-9-22(2)10-18-28)25-11-13-26(14-12-25)34-20-24-6-4-5-23(3)19-24/h4-19H,20H2,1-3H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N(c2ccc(OCc3cccc(C)c3)cc2)S(=O)(=O)c4ccc(C)cc4"}, {"compound_id": 3456831, "pref_name": "5-(2-CHLORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "CSAWIXOZXFCDKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClNO2PS/c1-12-14(15)11-6-9(13-14)7-4-2-3-5-8(7)10/h2-5,9H,6H2,1H3,(H,11,15)", "smiles": "COP1(=S)NCC(O1)c2ccccc2Cl"}, {"compound_id": 3450328, "pref_name": "N-(BIPHENYL-2-YL)-4-(DIFLUOROMETHYL)-2-METHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "OVEUQUSJXDUBKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F2N2OS/c1-11-21-15(17(19)20)16(24-11)18(23)22-14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-10,17H,1H3,(H,22,23)", "smiles": "Cc1nc(C(F)F)c(s1)C(=O)Nc2ccccc2c3ccccc3"}, {"compound_id": 3220636, "pref_name": "4-METHOXYPHENYLACETONITRILE", "inchikey": "PACGLQCRGWFBJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3", "smiles": "COc1ccc(CC#N)cc1"}, {"compound_id": 2132629, "pref_name": "TENOFOVIR", "inchikey": "SGOIRFVFHAKUTI-ZCFIWIBFSA-N", "inchi": "InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1", "smiles": "C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O"}, {"compound_id": 3225756, "pref_name": "BIS[3-METHYL-1-(2-METHYLPROPYL)BUTYL] MALEATE", "inchikey": "UKKYKDNJYATJBV-KTKRTIGZSA-N", "inchi": "InChI=1/C22H40O4/c1-15(2)11-19(12-16(3)4)25-21(23)9-10-22(24)26-20(13-17(5)6)14-18(7)8/h9-10,15-20H,11-14H2,1-8H3", "smiles": "O=C(OC(CC(C)C)CC(C)C)C=CC(=O)OC(CC(C)C)CC(C)C"}, {"compound_id": 3240648, "pref_name": "ACENAPHTHENEQUINONE", "inchikey": "AFPRJLBZLPBTPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H", "smiles": "O=C1C(=O)C2=CC=CC3=CC=CC1=C32"}, {"compound_id": 3223232, "pref_name": "20,20-ETHYLENEDIOXY-17-HYDROXY-1,4,6-PREGNATRIEN-3-ONE", "inchikey": "BJXCYYNRXOKYPB-ZFBQMQJZSA-N", "inchi": "InChI=1S/C23H30O4/c1-20-9-6-16(24)14-15(20)4-5-17-18(20)7-10-21(2)19(17)8-11-23(21,25)22(3)26-12-13-27-22/h4-6,9,14,17-19,25H,7-8,10-13H2,1-3H3/t17-,18+,19+,20+,21+,23-/m1/s1", "smiles": "CC1(OCCO1)[C@@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3201454, "pref_name": "BENZENE, (1-PROPYLOCTYL)-", "inchikey": "NSQAXMRLBNXEHK-UHFFFAOYSA-N", "smiles": "CCCCCCCC(C1=CC=CC=C1)CCC"}, {"compound_id": 3244504, "pref_name": "1-(DODECYLOXY)-3-[(2-HYDROXYETHYL)AMINO]PROPAN-2-OL", "inchikey": "FUVVCZPEOKAHJS-UHFFFAOYSA-N", "inchi": "InChI=1/C17H37NO3/c1-2-3-4-5-6-7-8-9-10-11-14-21-16-17(20)15-18-12-13-19/h17-20H,2-16H2,1H3", "smiles": "OCCNCC(O)COCCCCCCCCCCCC"}, {"compound_id": 3434609, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(4-FLUOROBENZYLIDENE)-N'-NITROHYDRAZINECARBOXIMIDAMIDE", "inchikey": "KVPKTWWQEQMLMI-UFWORHAWSA-N", "inchi": "InChI=1S/C14H12ClFN6O2/c15-13-6-3-11(7-18-13)9-21(14(17)20-22(23)24)19-8-10-1-4-12(16)5-2-10/h1-8H,9H2,(H2,17,20)/b19-8+", "smiles": "N\\C(=N/[N+](=O)[O-])\\N(Cc1ccc(Cl)nc1)\\N=C\\c2ccc(F)cc2"}, {"compound_id": 3223427, "pref_name": "ITRAMIN TOSYLATE", "inchikey": "KZTZJUQNSSLNAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2", "smiles": "Cc1ccc(cc1)[S](O)(=O)=O.NCCO[N+]([O-])=O;NCCO[N+]([O-])=O"}, {"compound_id": 3215060, "pref_name": "PHENOL, (2-ETHYLHEXYL)-", "inchikey": "RRKBRXPIJHVKIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3", "smiles": "CCCCC(CC)Cc1ccccc1O"}, {"compound_id": 3435917, "pref_name": "3-BENZYL-6-(2-BENZOYLPHENYL)[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "YVARNXZGSLBOJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N4OS/c1-3-9-16(10-4-1)15-20-23-24-22-26(20)25-21(28-22)18-13-7-8-14-19(18)27-17-11-5-2-6-12-17/h1-14H,15H2", "smiles": "C(c1ccccc1)c2nnc3sc(nn23)c4ccccc4Oc5ccccc5"}, {"compound_id": 3227951, "pref_name": "DIAMINOMALEONITRILE", "inchikey": "DPZSNGJNFHWQDC-ARJAWSKDSA-N", "inchi": "InChI=1S/C4H4N4/c5-1-3(7)4(8)2-6/h7-8H2/b4-3-", "smiles": "N/C(=C(N)/C#N)/C#N"}, {"compound_id": 3194944, "pref_name": "BROMOPENTAKIS(BROMOMETHYL)BENZENE", "inchikey": "FJBNKINHDKQRFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10Br6/c12-1-6-7(2-13)9(4-15)11(17)10(5-16)8(6)3-14/h1-5H2", "smiles": "BrCc1c(Br)c(CBr)c(CBr)c(CBr)c1CBr"}, {"compound_id": 3259068, "pref_name": "BITHIONOLOXIDE", "inchikey": "RPAJWWXZIQJVJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4O3S/c13-5-1-7(15)11(17)9(3-5)20(19)10-4-6(14)2-8(16)12(10)18/h1-4,17-18H", "smiles": "Oc1c(Cl)cc(Cl)cc1S(=O)c1c(O)c(Cl)cc(Cl)c1"}, {"compound_id": 2123505, "pref_name": "CLOTRIMAZOLE", "inchikey": "VNFPBHJOKIVQEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H", "smiles": "Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1"}, {"compound_id": 3262037, "pref_name": "CAPTAFOL", "inchikey": "JHRWWRDRBPCWTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2", "smiles": "ClC(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O"}, {"compound_id": 3202804, "pref_name": "5-BROMO-1H-INDOLE-3-ETHYLAMINE", "inchikey": "CGHUQJRRADEHTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2", "smiles": "BrC=1C=CC=2NC=C(C2C1)CCN"}, {"compound_id": 3459277, "pref_name": "4-(1-ALLYL-6-CHLORO-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-AMINO-5,10-DIOXO-5,10-DIHYDRO-4H-BENZO[G]CHROMENE-3-CARBONITRILE", "inchikey": "NRNXZRSGHVUQAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16ClN3O4/c1-2-9-30-19-8-7-14(27)10-13(19)11-17(26(30)33)20-18(12-28)25(29)34-24-21(20)22(31)15-5-3-4-6-16(15)23(24)32/h2-8,10-11,20H,1,9,29H2", "smiles": "NC1=C(C#N)C(C2=Cc3cc(Cl)ccc3N(CC=C)C2=O)C4=C(O1)C(=O)c5ccccc5C4=O"}, {"compound_id": 3445500, "pref_name": "N-ACETYL-4-[5-(1,4-BENZOQUINONYL)-3-PHENYLPYRAZOL-1-YL]BENZENESULFONAMIDE", "inchikey": "DFQGRYRFFATZTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N3O5S/c1-15(27)25-32(30,31)19-10-7-17(8-11-19)26-22(20-13-18(28)9-12-23(20)29)14-21(24-26)16-5-3-2-4-6-16/h2-14H,1H3,(H,25,27)", "smiles": "CC(=O)NS(=O)(=O)c1ccc(cc1)n2nc(cc2C3=CC(=O)C=CC3=O)c4ccccc4"}, {"compound_id": 3456551, "pref_name": "2-METHOXY-5-(3-METHOXY-PHENYL)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "MQVBBKCDXARUPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14NO3PS/c1-12-9-5-3-4-8(6-9)10-7-11-15(16,13-2)14-10/h3-6,10H,7H2,1-2H3,(H,11,16)", "smiles": "COc1cccc(c1)C2CNP(=S)(OC)O2"}, {"compound_id": 3259622, "pref_name": "N-ICOSYLACRYLAMIDE", "inchikey": "CJKAINXGZTZFDV-UHFFFAOYSA-N", "inchi": "InChI=1/C23H45NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23(25)4-2/h4H,2-3,5-22H2,1H3,(H,24,25)", "smiles": "O=C(C=C)NCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3248886, "pref_name": "(2,4,6-TRIOXO-1,3,5-TRIAZINE-1,3,5(2H,4H,6H)-TRIYL)TRI-2,1-ETHANEDIYL METHACRYLATE", "inchikey": "KUELXNNGRPADJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O9/c1-13(2)16(25)31-10-7-22-19(28)23(8-11-32-17(26)14(3)4)21(30)24(20(22)29)9-12-33-18(27)15(5)6/h1,3,5,7-12H2,2,4,6H3", "smiles": "CC(=C)C(=O)OCCn1c(=O)n(CCOC(=O)C(=C)C)c(=O)n(CCOC(=O)C(=C)C)c1=O"}, {"compound_id": 3204071, "pref_name": "(2,2-BIS(UNDECYLOXY)ETHYL)BENZENE", "inchikey": "FFSLFIYMXFVLQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H54O2/c1-3-5-7-9-11-13-15-17-22-26-31-30(28-29-24-20-19-21-25-29)32-27-23-18-16-14-12-10-8-6-4-2/h19-21,24-25,30H,3-18,22-23,26-28H2,1-2H3", "smiles": "CCCCCCCCCCCOC(Cc1ccccc1)OCCCCCCCCCCC"}, {"compound_id": 3218909, "pref_name": "N-(2-CYANOETHYL)-3-OXOBUTYRAMIDE", "inchikey": "IEEFRSBGHYKNOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2/c1-6(10)5-7(11)9-4-2-3-8/h2,4-5H2,1H3,(H,9,11)", "smiles": "CC(=O)CC(=O)NCCC#N"}, {"compound_id": 3256132, "pref_name": "4,4'-DIAMINOBIPHENYL METHANE", "inchikey": "YBRVSVVVWCFQMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2", "smiles": "Nc1ccc(Cc2ccc(N)cc2)cc1"}, {"compound_id": 3260578, "pref_name": "STA-2C", "inchikey": "YAYKASZBTYBOKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O5S/c1-8-2-3-9(6-13(14)15)11-5-4-10(7-12(8)11)19(16,17)18/h4-5,7-9H,2-3,6H2,1H3,(H,14,15)(H,16,17,18)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CC(=O)O)C"}, {"compound_id": 3258213, "pref_name": "BENZOYL CHLORIDE, 4-OCTYL-", "inchikey": "NEKGDYGTJYCIRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClO/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3", "smiles": "CCCCCCCCc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3228053, "pref_name": "DECAFLUOROBIPHENYL", "inchikey": "ONUFSRWQCKNVSL-UHFFFAOYSA-N", "inchi": "InChI=1/C12F10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16", "smiles": "FC=1C(F)=C(F)C(=C(F)C1F)C=2C(F)=C(F)C(F)=C(F)C2F"}, {"compound_id": 3251943, "pref_name": "BIS[1]BENZOTHIENO[3,2-E:2',3'-G]ISOBENZOFURAN-5,7-DIONE", "inchikey": "ZNAMIHCKMMKPPU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H8O3S2/c21-19-15-13-9-5-1-3-7-11(9)24-17(13)18-14(16(15)20(22)23-19)10-6-2-4-8-12(10)25-18/h1-8H", "smiles": "O=C1OC(=O)C=2C1=C3C(SC=4C=CC=CC43)=C5SC=6C=CC=CC6C52"}, {"compound_id": 3229664, "pref_name": "BENZO(A)PYRENE DIOL EPOXIDE", "inchikey": "DQEPMTIXHXSFOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H", "smiles": "c1cc2ccc3cc4c(c5ccc(c1)c2c35)C1C(C(C4O)O)O1"}, {"compound_id": 3239526, "pref_name": "DIACETAMATE", "inchikey": "UJAOSPFULOFZRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-7(12)11-9-3-5-10(6-4-9)14-8(2)13/h3-6H,1-2H3,(H,11,12)", "smiles": "CC(=O)Nc1ccc(OC(=O)C)cc1"}, {"compound_id": 3431592, "pref_name": "(2S,6R)-4-((3,5-DIMETHYLISOXAZOL-4-YL)METHOXY)-2,6-DIFLUOROBENZYL 2,6-DIMETHYLPIPERAZINE-1-CARBOXYLATE", "inchikey": "IIHSKABITVJBTL-TXEJJXNPSA-N", "inchi": "InChI=1S/C20H25F2N3O4/c1-11-7-23-8-12(2)25(11)20(26)28-10-17-18(21)5-15(6-19(17)22)27-9-16-13(3)24-29-14(16)4/h5-6,11-12,23H,7-10H2,1-4H3/t11-,12+", "smiles": "C[C@@H]1CNC[C@H](C)N1C(=O)OCc2c(F)cc(OCc3c(C)onc3C)cc2F"}, {"compound_id": 3208650, "pref_name": "NITROCYCLINE", "inchikey": "CDVLXHZNOJFYJS-XQABNSMZSA-N", "inchi": "InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,12,14-15,25,31H,5-6H2,1-2H3,(H2,22,30)/t7-,9-,12?,14?,15-,21-/m0/s1", "smiles": "CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)C(=C(N)/O)C1=O)O)[N+]([O-])=O"}, {"compound_id": 3209420, "pref_name": "SODIUM 3-[[1-(3-CHLOROPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-2-HYDROXY-5-NITROBENZENESULPHONATE", "inchikey": "HDNIIDKHCASDLF-UHFFFAOYSA-M", "inchi": "InChI=1/C16H12ClN5O7S.Na/c1-8-14(16(24)21(20-8)10-4-2-3-9(17)5-10)19-18-12-6-11(22(25)26)7-13(15(12)23)30(27,28)29;/h2-7,14,23H,1H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC=2C=C(C=C(C2O)S(=O)(=O)[O-])[N+](=O)[O-])C=3C=CC=C(Cl)C3"}, {"compound_id": 2125555, "pref_name": "TYROPANOATE SODIUM", "inchikey": "KTVKGXZZBQCBGD-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1", "smiles": "CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.[Na+]"}, {"compound_id": 3195238, "pref_name": "DECANOIC ACID, DECYL ESTER", "inchikey": "XAKXZZPEUKNHMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)CCCCCCCCC"}, {"compound_id": 3245617, "pref_name": "NIFLUMIC ACID MET 31 -419", "inchikey": "CVYZQNPRRAASNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F3N3O6S/c16-15(17,18)9-3-1-4-10(7-9)21-13-11(5-2-6-19-13)14(23)20-8-12(22)27-28(24,25)26/h1-7H,8H2,(H,19,21)(H,20,23)(H,24,25,26)", "smiles": "FC(F)(c1cc(Nc2ncccc2C(NCC(OS(=O)(O)=O)=O)=O)ccc1)F"}, {"compound_id": 3224663, "pref_name": "ETHYL 1-ETHYL-1,4-DIHYDRO-4-OXO-7-(4-PYRIDYL)QUINOLINE-3-CARBOXYLATE", "inchikey": "OHZAFYAURIOSNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3/c1-3-21-12-16(19(23)24-4-2)18(22)15-6-5-14(11-17(15)21)13-7-9-20-10-8-13/h5-12H,3-4H2,1-2H3", "smiles": "CCOC(=O)c1cn(CC)c2c(ccc(c2)c2ccncc2)c1=O"}, {"compound_id": 3201493, "pref_name": "1,1'-(1,3-PHENYLENE)BIS[2-PHENYLETHANEDIONE]", "inchikey": "JXFFIJCCFUQFQC-UHFFFAOYSA-N", "inchi": "InChI=1/C22H14O4/c23-19(15-8-3-1-4-9-15)21(25)17-12-7-13-18(14-17)22(26)20(24)16-10-5-2-6-11-16/h1-14H", "smiles": "O=C(C=1C=CC=CC1)C(=O)C2=CC=CC(=C2)C(=O)C(=O)C=3C=CC=CC3"}, {"compound_id": 3256946, "pref_name": "2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHANOL", "inchikey": "COBPKKZHLDDMTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3", "smiles": "CCCCOCCOCCOCCO"}, {"compound_id": 3459287, "pref_name": "4-CYCLOHEXYL-5-{[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]METHYL}-4H-1,2,4-TRIAZOLE-3(2H)-THIONE", "inchikey": "RHDUOHNQOKLRTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N6S2/c30-22-26-24-20(28(22)18-12-6-2-7-13-18)16-31-23-27-25-21(17-10-4-1-5-11-17)29(23)19-14-8-3-9-15-19/h1,3-5,8-11,14-15,18H,2,6-7,12-13,16H2,(H,26,30)", "smiles": "S=C1NN=C(CSc2nnc(c3ccccc3)n2c4ccccc4)N1C5CCCCC5"}, {"compound_id": 3220688, "pref_name": "HEPTACOSANOIC ACID", "inchikey": "VXZBFBRLRNDJCS-UHFFFAOYSA-N", "inchi": "InChI=1/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)", "smiles": "O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3436134, "pref_name": "1-(2,4-DIFLUOROPHENYL)-3-(2-NITROPHENYL)PROPANE-1,3-DIONE", "inchikey": "UNJJMERCJXKTBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F2NO4/c16-9-5-6-10(12(17)7-9)14(19)8-15(20)11-3-1-2-4-13(11)18(21)22/h1-7H,8H2", "smiles": "[O-][N+](=O)c1ccccc1C(=O)CC(=O)c2ccc(F)cc2F"}, {"compound_id": 3460960, "pref_name": "6-CARBOXYBENZO[C][1,2,5]OXADIAZOLE 1-OXIDE", "inchikey": "BGFDDZZBXBIHJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O4/c10-7(11)4-1-2-5-6(3-4)9(12)13-8-5/h1-3H,(H,10,11)", "smiles": "OC(=O)c1ccc2no[n+]([O-])c2c1"}, {"compound_id": 3457287, "pref_name": "1-[2-FLUORO-1-(FLUOROMETHYL)ETHOXY]-6-TRIFLUOROMETHYL-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "MYDVGDYPFVQBJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F5N5O5S/c1-30-12-8-23-16(31-2)27-14(12)24-15(25-27)26-33(28,29)13-10(17(20,21)22)4-3-5-11(13)32-9(6-18)7-19/h3-5,8-9H,6-7H2,1-2H3,(H,25,26)", "smiles": "COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OC(CF)CF)cccc3C(F)(F)F)nc12"}, {"compound_id": 3257299, "pref_name": "RAC 8-HYDROXY EFAVIRENZ", "inchikey": "OOVOMPCQLMFEDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClF3NO3/c15-8-5-9-11(10(20)6-8)19-12(21)22-13(9,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)", "smiles": "Oc1cc(Cl)cc2c1NC(=O)OC2(C#CC1CC1)C(F)(F)F"}, {"compound_id": 3433537, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(E)-KETOXIME N-O-(3\\\"-METHYL)BUTYL ETHER", "inchikey": "PVNGFTGBTBRPCK-VWYRQOSOSA-N", "inchi": "InChI=1S/C18H31NO/c1-14(2)11-13-20-19-16(4)9-10-17-15(3)8-7-12-18(17,5)6/h8-10,14,17H,7,11-13H2,1-6H3/b10-9+,19-16+", "smiles": "CC(C)CCO\\N=C(/C)\\C=C\\C1C(=CCCC1(C)C)C"}, {"compound_id": 3262339, "pref_name": "2,4-DIMETHOXYBENZONITRILE", "inchikey": "RYRZSQQELLQCMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,1-2H3", "smiles": "COc1cc(OC)c(cc1)C#N"}, {"compound_id": 3204398, "pref_name": "1-NITRO-2-METHYLNAPHTHALENE", "inchikey": "IZNWACYOILBFEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3", "smiles": "Cc1ccc2ccccc2c1[N+](=O)[O-]"}, {"compound_id": 3252332, "pref_name": "CHLOROCAMPHAMIDE", "inchikey": "LKJLMYKYKMDEBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClNO2/c1-12-14-2-3-15(10-14)17(12)11-20(8-9-21)18(22)13-4-6-16(19)7-5-13/h4-7,12,14-15,17,21H,2-3,8-11H2,1H3", "smiles": "CC1C2CCC(C2)C1CN(CCO)C(=O)c3ccc(Cl)cc3"}, {"compound_id": 3236050, "pref_name": "N-(CYCLOHEXYLTHIO)PHTHALIMIDE", "inchikey": "UEZWYKZHXASYJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2", "smiles": "O=C1N(SC2CCCCC2)C(=O)c2ccccc12"}, {"compound_id": 3213995, "pref_name": "2-IMIDAZOLIDINONE, 1-(2-HYDROXYETHYL)-3-OCTADECYL-", "inchikey": "CGLDXZYBEYPUCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25(21-22-26)23(24)27/h26H,2-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCN1CCN(CCO)C1=O"}, {"compound_id": 3203942, "pref_name": "V", "inchikey": "OWFIAXYWJXDAJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N4O2/c29-27(33)31-21-13-5-1-9-17(21)25(18-10-2-6-14-22(18)31)26-19-11-3-7-15-23(19)32(28(30)34)24-16-8-4-12-20(24)26/h1-16,25-28,33-34H,29-30H2", "smiles": "NC(O)N1c2ccccc2C(C2c3ccccc3N(C(N)O)c3ccccc23)c2ccccc12"}, {"compound_id": 3211090, "pref_name": "2,2',4,4',5,5'-HEXABROMODIPHENYL ETHER (BDE 153)", "inchikey": "RZXIRSKYBISPGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H", "smiles": "Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br"}, {"compound_id": 2319911, "pref_name": "COMBRETASTATIN", "inchikey": "LGZKGOGODCLQHG-CYBMUJFWSA-N", "inchi": "InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m1/s1", "smiles": "COc1ccc(C[C@@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3455916, "pref_name": "N-(2-((6-CHLOROPYRIDIN-3-YL)METHYL)CYCLOPENTYLIDENE)NITRAMIDE", "inchikey": "WGZMMJYPHUJLSZ-GXDHUFHOSA-N", "inchi": "InChI=1S/C11H12ClN3O2/c12-11-5-4-8(7-13-11)6-9-2-1-3-10(9)14-15(16)17/h4-5,7,9H,1-3,6H2/b14-10+", "smiles": "[O-][N+](=O)\\N=C\\1/CCCC1Cc2ccc(Cl)nc2"}, {"compound_id": 3202491, "pref_name": "AMMONIUM 4-[[9,10-DIHYDRO-9,10-DIOXO-4-(P-TOLYAMINO)-1-ANTRYL]AMINO]TOLUENE-3-SULPHONATE", "inchikey": "IQRCVAPSMQUDDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N2O5S/c1-16-7-10-18(11-8-16)29-22-13-14-23(30-21-12-9-17(2)15-24(21)36(33,34)35)26-25(22)27(31)19-5-3-4-6-20(19)28(26)32/h3-15,29-30H,1-2H3,(H,33,34,35)", "smiles": "N.Cc1ccc(Nc2ccc(Nc3ccc(C)cc3[S](O)(=O)=O)c4C(=O)c5ccccc5C(=O)c24)cc1;[Na+].Cc1ccc(Nc2ccc(Nc3ccc(C)cc3[S]([O-])(=O)=O)c4C(=O)c5ccccc5C(=O)c24)cc1"}, {"compound_id": 3229283, "pref_name": "4,5,6,7-TETRABROMO-1,3-DIHYDRO-1,3-BIS(2-HYDROXYETHYL)-2H-BENZIMIDAZOL-2-ONE", "inchikey": "WKQKLCTYZKFNTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10Br4N2O3/c12-5-6(13)8(15)10-9(7(5)14)16(1-3-18)11(20)17(10)2-4-19/h18-19H,1-4H2", "smiles": "OCCn1c(=O)n(CCO)c2c1c(Br)c(Br)c(Br)c2Br"}, {"compound_id": 3202554, "pref_name": "1-METHYLTRIMETHYLENEDIAMINE", "inchikey": "RGTXVXDNHPWPHH-UHFFFAOYSA-N", "inchi": "InChI=1/C4H12N2/c1-4(6)2-3-5/h4H,2-3,5-6H2,1H3", "smiles": "NCCC(N)C"}, {"compound_id": 3456640, "pref_name": "(Z)-2-(3,4,5,6-TETRAHYDROPHTHALIMIDO)-2-BUTENOIC ACID", "inchikey": "MKIBLJCFVBCXKI-MBXJOHMKSA-N", "inchi": "InChI=1S/C12H13NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h2H,3-6H2,1H3,(H,16,17)/b9-2-", "smiles": "C\\C=C(/N1C(=O)C2=C(CCCC2)C1=O)\\C(=O)O"}, {"compound_id": 3439058, "pref_name": "3-(4-METHOXY-PHENYLCARBAMOYL)-1-[(4-CHLORO-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "ODIMYAMSOIPKMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClN3O3.ClH/c1-28-19-10-8-18(9-11-19)24-21(27)15-3-2-12-25(13-15)14-20(26)23-17-6-4-16(22)5-7-17;/h2-13H,14H2,1H3,(H-,23,24,26,27);1H", "smiles": "[Cl-].COc1ccc(NC(=O)c2ccc[n+](CC(=O)Nc3ccc(Cl)cc3)c2)cc1"}, {"compound_id": 3205156, "pref_name": "PYRAZINO[2,3-B]PYRAZINE, DECAHYDRO-", "inchikey": "HQJLFRMMLKYIJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N4/c1-2-8-6-5(7-1)9-3-4-10-6/h5-10H,1-4H2/t5-,6+", "smiles": "C1CNC2NCCNC2N1"}, {"compound_id": 3427080, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-5-(4-CHLOROBENZYL)-3H-IMIDAZO[4,5-C]PYRIDIN-4(5H)-ONE ", "inchikey": "KKEZJPJXBCCERR-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28ClN7O/c1-2-3-8-28-33-27-17-18-38(19-21-11-15-24(32)16-12-21)31(40)29(27)39(28)20-22-9-13-23(14-10-22)25-6-4-5-7-26(25)30-34-36-37-35-30/h4-7,9-18H,2-3,8,19-20H2,1H3,(H,34,35,36,37)", "smiles": "CCCCc1nc2C=CN(Cc3ccc(Cl)cc3)C(=O)c2n1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6"}, {"compound_id": 3443100, "pref_name": "2-[N-(BENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(2,3-DICHLOROPIPERAZINE-1-YL)METHANONE", "inchikey": "GWEWVMKJIOZRTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl2N5OS/c18-13-14(19)24(9-8-20-13)16(25)10-4-3-7-21-15(10)23-17-22-11-5-1-2-6-12(11)26-17/h1-7,13-14,20H,8-9H2,(H,21,22,23)", "smiles": "ClC1NCCN(C1Cl)C(=O)c2cccnc2Nc3nc4ccccc4s3"}, {"compound_id": 3241924, "pref_name": "(2S,3S,4S,5R)-6-[[2-[[4-[(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)METHYL]PHENOXY]METHYL]-2,5,7,8-TETRAMETHYL-3,4-DIHYDROCHROMEN-6-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "NUTWTXPQUHCSIQ-JROBZXJDSA-N", "inchi": "InChI=1S/C30H35NO11S/c1-13-14(2)24-18(15(3)23(13)40-28-22(34)20(32)21(33)25(41-28)27(36)37)9-10-30(4,42-24)12-39-17-7-5-16(6-8-17)11-19-26(35)31-29(38)43-19/h5-8,19-22,25,28,32-34H,9-12H2,1-4H3,(H,36,37)(H,31,35,38)/t19?,20-,21-,22+,25-,28?,30?/m0/s1", "smiles": "Cc1c(C)c2c(CCC(C)(COc3ccc(cc3)CC3C(=NC(=O)S3)O)O2)c(C)c1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3205633, "pref_name": "2,5-DIMETHYLPYRROLIDINE-1-PROPANOL", "inchikey": "NAXTXBAUPVGPMV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO/c1-8-4-5-9(2)10(8)6-3-7-11/h8-9,11H,3-7H2,1-2H3", "smiles": "OCCCN1C(C)CCC1C"}, {"compound_id": 3214827, "pref_name": "2-DPMP", "inchikey": "RWTNXJXZVGHMGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N/c1-3-9-15(10-4-1)18(16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17-19H,7-8,13-14H2", "smiles": "C1CCNC(C1)C(C2=CC=CC=C2)C3=CC=CC=C3"}, {"compound_id": 3241082, "pref_name": "7-AMINONAPHTHALENE-2-SULPHONIC ACID", "inchikey": "OKAUOXITMZTUOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO3S/c11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9/h1-6H,11H2,(H,12,13,14)", "smiles": "O=S(=O)(O)C1=CC=C2C=CC(N)=CC2=C1"}, {"compound_id": 3237695, "pref_name": "3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(2-THIENYL)-, DIETHYL ESTER", "inchikey": "JCHPOTOEIRYEPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4S/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9,15,18H,5-6H2,1-4H3", "smiles": "CCOC(=O)C1=C(NC(=C(C1C2=CC=CS2)C(=O)OCC)C)C"}, {"compound_id": 3214974, "pref_name": "(S)-2-AMINO-4-METHYL-N-(4-NITROPHENYL)VALERAMIDE", "inchikey": "AXZJHDNQDSVIDR-NSHDSACASA-N", "inchi": "InChI=1/C12H17N3O3/c1-8(2)7-11(13)12(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,8,11H,7,13H2,1-2H3,(H,14,16)", "smiles": "O=C(NC1=CC=C(C=C1)[N+](=O)[O-])C(N)CC(C)C"}, {"compound_id": 3211056, "pref_name": "PROPYLTRIACETOXYSILANE", "inchikey": "DKGZKEKMWBGTIB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O6Si/c1-5-6-16(13-7(2)10,14-8(3)11)15-9(4)12/h5-6H2,1-4H3", "smiles": "O=C(O[Si](OC(=O)C)(OC(=O)C)CCC)C"}, {"compound_id": 3226674, "pref_name": "4H-1,2,4-TRIAZOL-4-YLAMINE", "inchikey": "FMCUPJKTGNBGEC-UHFFFAOYSA-N", "inchi": "InChI=1/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2", "smiles": "N=1N=CN(N)C1"}, {"compound_id": 3229027, "pref_name": "4-AMINO-2-METHOXY-5-METHYLANILINE", "inchikey": "KNRVAYVZVIKHHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O/c1-5-3-7(10)8(11-2)4-6(5)9/h3-4H,9-10H2,1-2H3", "smiles": "COc1cc(N)c(C)cc1N"}, {"compound_id": 3234509, "pref_name": "1,9-DIHYDRO-9-[1-(1-HYDROXYETHYL)HEPTYL]-6H-PURIN-6-ONE", "inchikey": "RSMDQPNZAPMDJC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N4O2/c1-3-4-5-6-7-11(10(2)19)18-9-17-12-13(18)15-8-16-14(12)20/h8-11,19H,3-7H2,1-2H3,(H,15,16,20)", "smiles": "O=C1NC=NC2=C1N=CN2C(CCCCCC)C(O)C"}, {"compound_id": 3256914, "pref_name": "BUTYL 2-(2,4-DICHLOROPHENOXY)PROPIONATE", "inchikey": "BVZWLEASLFETCA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16Cl2O3/c1-3-4-7-17-13(16)9(2)18-12-6-5-10(14)8-11(12)15/h5-6,8-9H,3-4,7H2,1-2H3", "smiles": "O=C(OCCCC)C(OC1=CC=C(Cl)C=C1Cl)C"}, {"compound_id": 3433824, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL BUTYRATE", "inchikey": "OKLZXCAONSKDSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrClF3N2O2/c1-2-3-13(25)26-9-24-15(10-4-6-11(19)7-5-10)12(8-23)14(18)16(24)17(20,21)22/h4-7H,2-3,9H2,1H3", "smiles": "CCCC(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3213527, "pref_name": "PROTOCATECHUIC ACID, 5-BROMO-", "inchikey": "XCTQCHNCFZFEGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,9-10H,(H,11,12)", "smiles": "OC(=O)c1cc(Br)c(O)c(O)c1"}, {"compound_id": 3453407, "pref_name": "(S)-ETHYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)-4-METHYLPENTANOATE", "inchikey": "ZLPIVRHACKANHV-PEKVBPLLSA-N", "inchi": "InChI=1S/C20H29NO3/c1-6-24-20(23)18(13-14(2)3)21-19(22)12-9-16-7-10-17(11-8-16)15(4)5/h7-12,14-15,18H,6,13H2,1-5H3,(H,21,22)/b12-9+/t18-/m0/s1", "smiles": "CCOC(=O)[C@H](CC(C)C)NC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3203598, "pref_name": "ETHYL 1H-INDAZOLE-3-CARBOXYLATE", "inchikey": "YLKPTYMNELPKOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6H,2H2,1H3,(H,11,12)", "smiles": "CCOC(=O)c1n[nH]c2c1cccc2"}, {"compound_id": 3199214, "pref_name": "AMIDOCHLOR", "inchikey": "QTGVGIVRLSGTJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClN2O2/c1-4-12-7-6-8-13(5-2)15(12)18(14(20)9-16)10-17-11(3)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,19)", "smiles": "CCC1=CC=CC(CC)=C1N(CNC(C)=O)C(=O)CCl;CCc1cccc(CC)c1N(CNC(C)=O)C(=O)CCl"}, {"compound_id": 3435140, "pref_name": "(S)-METHYL 1-(2,3,6,7-TETRAMETHOXYPHENANTHRENE-9-CARBONYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "CEQLIBULRFOAFZ-IBGZPJMESA-N", "inchi": "InChI=1S/C25H27NO7/c1-29-20-10-14-9-18(24(27)26-8-6-7-19(26)25(28)33-5)17-13-23(32-4)22(31-3)12-16(17)15(14)11-21(20)30-2/h9-13,19H,6-8H2,1-5H3/t19-/m0/s1", "smiles": "COC(=O)[C@@H]1CCCN1C(=O)c2cc3cc(OC)c(OC)cc3c4cc(OC)c(OC)cc24"}, {"compound_id": 3254461, "pref_name": "CARD-20(22)-ENOLIDE, 12-(ACETYLOXY)-3-[(O-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL-(1<U+2192>4)-O-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL-(1<U+2192>4)-2,6-DIDEOXY-\u00df-D-RIBO-HEXOPYRANOSYL)OXY]-14-HYDROXY-, (3\u00df,5\u00df,12\u00df)-", "inchikey": "RNBLZKNCMWHSIG-UHFFFAOYSA-N", "inchi": "InChI=1/C43H66O15/c1-20-38(49)30(45)16-36(52-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)53-35(17-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(55-23(4)44)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(OC(=O)C)C23C"}, {"compound_id": 3222824, "pref_name": "2-BUTANONE, 4,4-THIOBIS-", "inchikey": "CIBUHUTVSRPCRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3", "smiles": "CC(=O)CCSCCC(C)=O"}, {"compound_id": 3432378, "pref_name": "CLAUSINE O", "inchikey": "RTRVKTRUQDUIKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO3/c15-6-7-3-10-9-2-1-8(16)4-11(9)14-12(10)5-13(7)17/h1-6,14,16-17H", "smiles": "Oc1ccc2c(c1)[nH]c3cc(O)c(C=O)cc23"}, {"compound_id": 3223621, "pref_name": "SELENIUM TETRAKIS(DIMETHYLDITHIOCARBAMATE)", "inchikey": "CARWOBVRTZHQDA-UHFFFAOYSA-J", "inchi": "InChI=1/4C3H7NS2.2H4Se/c4*1-4(2)3(5)6;;/h4*1-2H3,(H,5,6);2*1H4/q;;;;2*+2/p-4", "smiles": "[SeH4+2].[SeH4+2].CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-]"}, {"compound_id": 3230244, "pref_name": "5-ETHOXY-7-FLUORO[1,2,4]TRIAZOLO[4,3-C]PYRIMIDINE-3-THIOL", "inchikey": "CEDLKUWEKFRXRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7FN4OS/c1-2-13-6-9-4(8)3-5-10-11-7(14)12(5)6/h3H,2H2,1H3,(H,11,14)", "smiles": "CCOc1nc(F)cc2n[nH]c(=S)n12"}, {"compound_id": 3451106, "pref_name": "(E)-7,8-DIHYDROXY-2-(3,4,5-TRIHYDROXYSTYRYL)-4HCHROMEN-4-ONE", "inchikey": "YYGFDZJAFOUNQR-OWOJBTEDSA-N", "inchi": "InChI=1S/C17H12O7/c18-11-4-3-10-12(19)7-9(24-17(10)16(11)23)2-1-8-5-13(20)15(22)14(21)6-8/h1-7,18,20-23H/b2-1+", "smiles": "Oc1ccc2C(=O)C=C(Oc2c1O)\\C=C\\c3cc(O)c(O)c(O)c3"}, {"compound_id": 3432394, "pref_name": "SID49672132 ", "inchikey": "FOOKSOTZDZCFMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24ClFN2O3/c1-27-19-7-6-14(12-20(19)28-2)21(26)24-15-8-10-25(11-9-15)13-16-17(22)4-3-5-18(16)23/h3-7,12,15H,8-11,13H2,1-2H3,(H,24,26)", "smiles": "COc1ccc(cc1OC)C(=O)NC2CCN(Cc3c(F)cccc3Cl)CC2"}, {"compound_id": 3214232, "pref_name": "3-ETHYL-5-[3-METHYL-5-(METHYLTHIO)-1,3,4-THIADIAZOL-2(3H)-YLIDENE]RHODANINE", "inchikey": "OTIHSEDAOTZRGC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11N3OS4/c1-4-12-6(13)5(16-9(12)14)7-11(2)10-8(15-3)17-7/h4H2,1-3H3", "smiles": "O=C1C(SC(=S)N1CC)=C2SC(=NN2C)SC"}, {"compound_id": 3230757, "pref_name": "NICOTINE N-GLUCURONIDE", "inchikey": "SAWAIULJDYFLPD-XRPMQRQJSA-O", "inchi": "InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/p+1/t10?,11-,12-,13+,14-,15?/m0/s1", "smiles": "CN1CCCC1c1ccc[n+](c1)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3229164, "pref_name": "2,5-BIS(2-METHYLBUTAN-2-YL)BENZENE-1,4-DIOL", "inchikey": "CZNRFEXEPBITDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-7-15(3,4)11-9-14(18)12(10-13(11)17)16(5,6)8-2/h9-10,17-18H,7-8H2,1-6H3", "smiles": "CCC(C)(C)c1cc(O)c(cc1O)C(C)(C)CC"}, {"compound_id": 3234274, "pref_name": "CORMETASONE", "inchikey": "QVTPFMPYKMLGGK-DJTXDQJFSA-N", "inchi": "InChI=1S/C22H27F3O5/c1-11-6-13-14-8-20(23,24)15-7-12(27)4-5-18(15,2)21(14,25)16(28)9-19(13,3)22(11,30)17(29)10-26/h4-5,7,11,13-14,16,26,28,30H,6,8-10H2,1-3H3/t11-,13+,14?,16+,18?,19?,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2C3CC(F)(F)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)CO"}, {"compound_id": 3443867, "pref_name": "9-FLUORO-N'-(2-HYDROXYBENZYLIDENE)-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-7-OXO-3,7-DIHYDRO-2H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-CARBOHYDRAZIDE", "inchikey": "USGYZDXGGWJJNJ-KKMKTNMSSA-N", "inchi": "InChI=1S/C25H26FN5O4/c1-15-14-35-24-21-17(11-19(26)22(24)30-9-7-29(2)8-10-30)23(33)18(13-31(15)21)25(34)28-27-12-16-5-3-4-6-20(16)32/h3-6,11-13,15,32H,7-10,14H2,1-2H3,(H,28,34)/b27-12+", "smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)N\\N=C\\c5ccccc5O"}, {"compound_id": 3231930, "pref_name": "PARCONAZOLE", "inchikey": "SWKACZZMDOWWGU-RHSMWYFYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O3/c1-2-7-22-9-14-10-23-17(24-14,11-21-6-5-20-12-21)15-4-3-13(18)8-16(15)19/h1,3-6,8,12,14H,7,9-11H2/t14-,17-/m1/s1", "smiles": "C#CCOC[C@@H]1CO[C@@](O1)(Cn2ccnc2)c3ccc(cc3Cl)Cl"}, {"compound_id": 3205668, "pref_name": "2,2'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[N-(2,4-DIMETHOXYPHENYL)-3-OXOBUTYRAMIDE]", "inchikey": "WFCJLCVNQRYFRP-UHFFFAOYSA-N", "inchi": "InChI=1/C36H34Cl2N6O8/c1-19(45)33(35(47)39-29-13-9-23(49-3)17-31(29)51-5)43-41-27-11-7-21(15-25(27)37)22-8-12-28(26(38)16-22)42-44-34(20(2)46)36(48)40-30-14-10-24(50-4)18-32(30)52-6/h7-18,33-34H,1-6H3,(H,39,47)(H,40,48)", "smiles": "O=C(NC1=CC=C(OC)C=C1OC)C(N=NC=2C=CC(=CC2Cl)C3=CC=C(N=NC(C(=O)NC4=CC=C(OC)C=C4OC)C(=O)C)C(Cl)=C3)C(=O)C"}, {"compound_id": 2127330, "pref_name": "MERIMEPODIB", "inchikey": "JBPUGFODGPKTDW-SFHVURJKSA-N", "inchi": "InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1", "smiles": "COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1"}, {"compound_id": 3446908, "pref_name": "RS-TRANS-4-BROMO-N-(4-CHLOROBENZYL)-N-ISOBUTYLOCT-2-ENAMIDE", "inchikey": "MEHDAXMQVHUETL-FMIVXFBMSA-N", "inchi": "InChI=1S/C19H27BrClNO/c1-4-5-6-17(20)9-12-19(23)22(13-15(2)3)14-16-7-10-18(21)11-8-16/h7-12,15,17H,4-6,13-14H2,1-3H3/b12-9+", "smiles": "CCCCC(Br)\\C=C\\C(=O)N(CC(C)C)Cc1ccc(Cl)cc1"}, {"compound_id": 3448091, "pref_name": "2-(4-TERT-BUTYLPHENOXY)BENZONITRILE", "inchikey": "XVYJCIOYMVTTTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO/c1-17(2,3)14-8-10-15(11-9-14)19-16-7-5-4-6-13(16)12-18/h4-11H,1-3H3", "smiles": "CC(C)(C)c1ccc(Oc2ccccc2C#N)cc1"}, {"compound_id": 3228058, "pref_name": "2-(BROMOMETHYL)-1,3-DIFLUOROBENZENE", "inchikey": "LSXJPJGBWSZHTM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5BrF2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2", "smiles": "FC1=CC=CC(F)=C1CBr"}, {"compound_id": 3455098, "pref_name": "N-(4-TERT-BUTYLBENZYL)-2,7-DIMETHYL-4,5,6,7-TETRAHYDRO-2H-INDAZOLE-3-CARBOXAMIDE", "inchikey": "KWXJMCZGRVCNIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N3O/c1-14-7-6-8-17-18(14)23-24(5)19(17)20(25)22-13-15-9-11-16(12-10-15)21(2,3)4/h9-12,14H,6-8,13H2,1-5H3,(H,22,25)", "smiles": "CC1CCCc2c1nn(C)c2C(=O)NCc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3238313, "pref_name": "3-MERCAPTO-2-METHYLPENTAN-1-OL", "inchikey": "HABNNYNSJFKZFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3", "smiles": "CCC(C(C)CO)S"}, {"compound_id": 3443053, "pref_name": "1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-4-OXO-7-CHLORO QUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "PCSSYWXVRLJWIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClFN3O2/c14-9-4-11-7(3-10(9)15)12(19)8(13(20)17-16)5-18(11)6-1-2-6/h3-6H,1-2,16H2,(H,17,20)", "smiles": "NNC(=O)C1=CN(C2CC2)c3cc(Cl)c(F)cc3C1=O"}, {"compound_id": 3435379, "pref_name": "3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BUTOXY)PHENYL METHYLCARBAMATE", "inchikey": "MXQVCHDCVCVRKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F3NO4/c1-23-18(24)27-17-6-4-5-16(13-17)26-12-3-2-11-25-15-9-7-14(8-10-15)19(20,21)22/h4-10,13H,2-3,11-12H2,1H3,(H,23,24)", "smiles": "CNC(=O)Oc1cccc(OCCCCOc2ccc(cc2)C(F)(F)F)c1"}, {"compound_id": 3231776, "pref_name": "PPX", "inchikey": "SILRCGDPZGQJOQ-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1", "smiles": "Cc1cccc(C)c1N=C([C@@H]1CCCCN1)O"}, {"compound_id": 3259761, "pref_name": "2-[2-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE", "inchikey": "RBYZOKNDDRTADS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8F3NO/c10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H2,13,14)", "smiles": "O=C(N)CC=1C=CC=CC1C(F)(F)F"}, {"compound_id": 3214118, "pref_name": "TRIETHYL[[4-(TRIETHYLSILYL)-3-BUTYN-1-YL]OXY]SILANE", "inchikey": "IKKJQPSGUKHHKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34OSi2/c1-8-15-16(18(9-2,10-3)11-4)17-19(12-5,13-6)14-7/h1,16H,9-15H2,2-7H3", "smiles": "CC[Si](CC)(CC)OC(CC#C)[Si](CC)(CC)CC"}, {"compound_id": 3456988, "pref_name": "2-(3,4-DIFLUORO-BENZYLSULFANYL)-5-FLUORO-BENZOTHIAZOLE", "inchikey": "IBKTYYPMULVZSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8F3NS2/c15-9-2-4-13-12(6-9)18-14(20-13)19-7-8-1-3-10(16)11(17)5-8/h1-6H,7H2", "smiles": "Fc1ccc2sc(SCc3ccc(F)c(F)c3)nc2c1"}, {"compound_id": 3236862, "pref_name": "BIS(2-METHYL-3-FURYL)DISULFIDE", "inchikey": "OHDFENKFSKIFBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H,1-2H3", "smiles": "Cc1c(SSc2c(C)occ2)cco1"}, {"compound_id": 3205748, "pref_name": "FLOVERINE", "inchikey": "WWCVTBASZDLZAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c1-12-8-5-9(13-2)7-10(6-8)14-4-3-11/h5-7,11H,3-4H2,1-2H3", "smiles": "COc1cc(OC)cc(OCCO)c1"}, {"compound_id": 3205004, "pref_name": "UNDEC-3-EN-2-ONE", "inchikey": "CCXHMPZXKYIXPU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-3-4-5-6-7-8-9-10-11(2)12/h9-10H,3-8H2,1-2H3", "smiles": "O=C(C=CCCCCCCC)C"}, {"compound_id": 3194955, "pref_name": "3-[2,4-BIS(DIMETHYLAMINO)PHENYL]-6-(DIMETHYLAMINO)-3-[4-(DIMETHYLAMINO)PHENYL]PHTHALIDE", "inchikey": "WVSPCAHHSFSZOC-UHFFFAOYSA-N", "inchi": "InChI=1/C28H34N4O2/c1-29(2)20-11-9-19(10-12-20)28(25-16-14-22(31(5)6)18-26(25)32(7)8)24-15-13-21(30(3)4)17-23(24)27(33)34-28/h9-18H,1-8H3", "smiles": "O=C1OC(C2=CC=C(C=C2)N(C)C)(C3=CC=C(C=C13)N(C)C)C4=CC=C(C=C4N(C)C)N(C)C"}, {"compound_id": 3228554, "pref_name": "3,4-DIMETHOXYPHENYLACETAMIDE", "inchikey": "CUWOZWFDSYIYHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H2,11,12)", "smiles": "COc1c(OC)cc(CC(=O)N)cc1"}, {"compound_id": 2124825, "pref_name": "OLSALAZINE SODIUM", "inchikey": "ZJEFYLVGGFISGT-VRZXRVJBSA-L", "inchi": "InChI=1S/C14H10N2O6.2Na/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22;;/h1-6,17-18H,(H,19,20)(H,21,22);;/q;2*+1/p-2/b16-15+;;", "smiles": "O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O.[Na+].[Na+]"}, {"compound_id": 3457065, "pref_name": "6-(ETHYLSULFONYL)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "LJHRSUFJWXXDGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO5S2/c1-3-16(12,13)8-6-4-5-7(9-8)14-15(2,10)11/h4-6H,3H2,1-2H3", "smiles": "CCS(=O)(=O)c1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3238601, "pref_name": "2-ANTHRACENESULFONIC ACID, 9,10-DIHYDRO-1,4-DIHYDROXY-9,10-DIOXO-", "inchikey": "CCQSBGJULPBARL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)", "smiles": "Oc1c2C(=O)c3c(cccc3)C(=O)c2c(O)c(c1)S(=O)(=O)O"}, {"compound_id": 3433111, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-(4-(TRIFLUOROMETHYL)PHENYL)ETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "QMBFZPXNKITDSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26F4N4O2S/c1-15-8-13-20(14-21(15)27)34(25(36)23-16(2)32-33-37-23)22(24(35)31-19-6-4-3-5-7-19)17-9-11-18(12-10-17)26(28,29)30/h8-14,19,22H,3-7H2,1-2H3,(H,31,35)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccc(cc3)C(F)(F)F)C(=O)c4snnc4C"}, {"compound_id": 3208820, "pref_name": "THIOTETRABARBITAL", "inchikey": "SSWATJQIZBUQQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O2S/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)", "smiles": "CCCC(CC)C1(CC)C(=O)NC(=S)NC1=O"}, {"compound_id": 3213304, "pref_name": "PROPYLNAPHTHALENESULPHONIC ACID", "inchikey": "FWMKPJYJDJSEHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3S/c1-2-5-11-9-8-10-6-3-4-7-12(10)13(11)17(14,15)16/h3-4,6-9H,2,5H2,1H3,(H,14,15,16)", "smiles": "CCCc1c(c2ccccc2cc1)S(=O)(=O)O"}, {"compound_id": 2125329, "pref_name": "SULFASALAZINE", "inchikey": "NCEXYHBECQHGNR-QZQOTICOSA-N", "inchi": "InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+", "smiles": "O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O"}, {"compound_id": 3202902, "pref_name": "D-SERINE", "inchikey": "MTCFGRXMJLQNBG-UWTATZPHSA-N", "inchi": "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)", "smiles": "N[C@H](CO)C(=O)O"}, {"compound_id": 3235466, "pref_name": "GLYOXIME", "inchikey": "LJHFIVQEAFAURQ-UHFFFAOYSA-N", "inchi": "InChI=1/C2H4N2O2/c5-3-1-2-4-6/h1-2,5-6H", "smiles": "ON=CC=NO"}, {"compound_id": 3217263, "pref_name": "(S)-4'-(2-METHYLBUTYL)[1,1'-BIPHENYL]-4-CARBONITRILE", "inchikey": "DNJQGRFZQMOYGM-AWEZNQCLSA-N", "inchi": "InChI=1/C18H19N/c1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18/h4-11,14H,3,12H2,1-2H3", "smiles": "N#CC=1C=CC(=CC1)C2=CC=C(C=C2)CC(C)CC"}, {"compound_id": 3253842, "pref_name": "N,N'-[3H-2,1-BENZOXATHIOL-3-YLIDENEBIS[[6-HYDROXY-5-ISOPROPYL-2-METHYLPHEN-3,1-YLENE]METHYLENE]]BISGLYCINE S,S-DIOXIDE", "inchikey": "SHYNCDVGSJTRCP-UHFFFAOYSA-N", "inchi": "InChI=1/C33H40N2O9S/c1-17(2)21-11-26(19(5)23(31(21)40)13-34-15-29(36)37)33(25-9-7-8-10-28(25)45(42,43)44-33)27-12-22(18(3)4)32(41)24(20(27)6)14-35-16-30(38)39/h7-12,17-18,34-35,40-41H,13-16H2,1-6H3,(H,36,37)(H,38,39)", "smiles": "O=C(O)CNCC=1C(O)=C(C=C(C1C)C2(OS(=O)(=O)C=3C=CC=CC32)C4=CC(=C(O)C(=C4C)CNCC(=O)O)C(C)C)C(C)C"}, {"compound_id": 3426904, "pref_name": "2'-NITRO-2,3,4-TRIMETHOXY-1,1'-BIPHENYL", "inchikey": "CZHCRSXHXZZCPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO5/c1-19-13-9-8-11(14(20-2)15(13)21-3)10-6-4-5-7-12(10)16(17)18/h4-9H,1-3H3", "smiles": "COc1ccc(c(OC)c1OC)c2ccccc2[N+](=O)[O-]"}, {"compound_id": 3458494, "pref_name": "(S)-METHYL 2-((S)-2-(3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLAMIDO)-3-(1H-INDOL-3-YL)PROPANAMIDO)-3-(1H-INDOL-3-YL)PROPANOATE", "inchikey": "RNWBPIUGLIJCGQ-PLHFOPKXSA-N", "inchi": "InChI=1S/C34H34N4O7/c1-43-29-14-20(15-30(44-2)32(29)40)12-13-31(39)37-27(16-21-18-35-25-10-6-4-8-23(21)25)33(41)38-28(34(42)45-3)17-22-19-36-26-11-7-5-9-24(22)26/h4-15,18-19,27-28,35-36,40H,16-17H2,1-3H3,(H,37,39)(H,38,41)/b13-12+/t27-,28-/m0/s1", "smiles": "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)\\C=C\\c5cc(OC)c(O)c(OC)c5"}, {"compound_id": 3211912, "pref_name": "(2-ACETYL-5-METHOXYPHENYL) HYDROGEN SULFATE", "inchikey": "RSQFVCRSJCQZST-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O6S/c1-6(10)8-4-3-7(14-2)5-9(8)15-16(11,12)13/h3-5H,1-2H3,(H,11,12,13)", "smiles": "CC(=O)c1ccc(cc1OS(=O)(=O)O)OC"}, {"compound_id": 3246764, "pref_name": "DECAFLUOROCYCLOPENTANE", "inchikey": "PWMJXZJISGDARB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F10/c6-1(7)2(8,9)4(12,13)5(14,15)3(1,10)11", "smiles": "FC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3218839, "pref_name": "3-[(2-AMINOETHYL)AMMONIO]PROPANE-1-SULFONATE", "inchikey": "JEBGZJNUOUAZNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14N2O3S/c6-2-4-7-3-1-5-11(8,9)10/h7H,1-6H2,(H,8,9,10)", "smiles": "NCCNCCCS(O)(=O)=O"}, {"compound_id": 3432162, "pref_name": "SID14729668 ", "inchikey": "UPNVCLGZCSJWTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3S/c1-22-14-7-4-12(5-8-14)15-11-16(21-19(25)20-15)13-6-9-17(23-2)18(10-13)24-3/h4-11,16H,1-3H3,(H2,20,21,25)", "smiles": "COc1ccc(cc1)C2=CC(NC(=N2)S)c3ccc(OC)c(OC)c3"}, {"compound_id": 3460815, "pref_name": "(E)-3-(2-BROMOPHENYL)-1-(FURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "ZDJDHOFLFITSHR-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H9BrO2/c14-11-5-2-1-4-10(11)7-8-12(15)13-6-3-9-16-13/h1-9H/b8-7+", "smiles": "Brc1ccccc1\\C=C\\C(=O)c2occc2"}, {"compound_id": 3235222, "pref_name": "SODIUM 2-[[4-[[4-[[P-TOLYLSULPHONYL]OXY]PHENYL]AZO]PHENYL]AMINO]-5-NITROBENZENESULPHONATE", "inchikey": "YHJVPXFPBGVPQF-UHFFFAOYSA-M", "inchi": "InChI=1/C25H20N4O8S2.Na/c1-17-2-13-23(14-3-17)39(35,36)37-22-11-8-20(9-12-22)28-27-19-6-4-18(5-7-19)26-24-15-10-21(29(30)31)16-25(24)38(32,33)34;/h2-16,26H,1H3,(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC3=CC=C(OS(=O)(=O)C4=CC=C(C=C4)C)C=C3)C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3235598, "pref_name": "DISODIUM 6-AMINO-5-[[5-(BENZOYLAMINO)-2-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "HFXCNIZZMBMKFE-UHFFFAOYSA-L", "inchi": "InChI=1/C23H18N4O8S2.2Na/c24-17-8-6-14-10-16(36(30,31)32)12-19(28)21(14)22(17)27-26-18-11-15(7-9-20(18)37(33,34)35)25-23(29)13-4-2-1-3-5-13;;/h1-12,28H,24H2,(H,25,29)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C(N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-])C=4C=CC=CC4"}, {"compound_id": 3231325, "pref_name": "1H-PYRAZOL-3-AMINE, 5-METHYL-", "inchikey": "FYTLHYRDGXRYEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N3/c1-3-2-4(5)7-6-3/h2H,1H3,(H3,5,6,7)", "smiles": "Cc1cc(N)n[nH]1"}, {"compound_id": 3455460, "pref_name": "N-(3-BROMOPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "RGALPCXZZVRPLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12BrF3N2O3/c1-8-12(14(16,17)18)19-23-13(8)22-7-11(21)20(2)10-5-3-4-9(15)6-10/h3-6H,7H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2cccc(Br)c2"}, {"compound_id": 3211788, "pref_name": "TRISODIUM 5-[[4-[[8-AMINO-1-HYDROXY-7-[(4-NITROPHENYL)AZO]-3,6-DISULPHONATO-2-NAPHTHYL]AZO]PHENYL]AZO]SALICYLATE", "inchikey": "HCJNKQYDGOEAGH-UHFFFAOYSA-K", "inchi": "InChI=1/C29H20N8O12S2.3Na/c30-25-24-14(11-22(50(44,45)46)26(25)35-32-17-5-8-19(9-6-17)37(42)43)12-23(51(47,48)49)27(28(24)39)36-33-16-3-1-15(2-4-16)31-34-18-7-10-21(38)20(13-18)29(40)41;;;/h1-13,38-39H,30H2,(H,40,41)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(N=NC3=C(O)C=4C(C=C3S(=O)(=O)[O-])=CC(=C(N=NC5=CC=C(C=C5)[N+](=O)[O-])C4N)S(=O)(=O)[O-])C=C2)=CC=C1O"}, {"compound_id": 2324067, "pref_name": "ENSIFENTRINE", "inchikey": "CSOBIBXVIYAXFM-BYNJWEBRSA-N", "inchi": "InChI=1S/C26H31N5O4/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(35-5)21(34-4)12-18(19)6-8-30(20)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)/b29-23+", "smiles": "COc1cc2c(cc1OC)-c1c/c(=N\\c3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CC2"}, {"compound_id": 3433998, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(4-CHLORO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "URHJHBXWABKCKM-UFFVCSGVSA-N", "inchi": "InChI=1S/C19H17ClN4O2/c1-3-24-11-16(17(25)15-9-4-12(2)22-18(15)24)19(26)23-21-10-13-5-7-14(20)8-6-13/h4-11H,3H2,1-2H3,(H,23,26)/b21-10+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2ccc(Cl)cc2)C(=O)c3ccc(C)nc13"}, {"compound_id": 3430013, "pref_name": "1-(2,6-DIFLUORO-3-METHOXYPHENETHYL)-3-(5-BROMOPYRIDIN-2-YL)THIOUREA ", "inchikey": "HINMFTUIHCBZCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)10(14(12)18)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)", "smiles": "COc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F"}, {"compound_id": 3435707, "pref_name": "5-(4-BENZYLOXY-3-METHOXY-BENZYL)-3-NAPHTHALEN-1-YL-4,5-DIHYDRO-ISOXAZOLE", "inchikey": "VXOADWWOYHPOLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25NO3/c1-30-28-17-21(14-15-27(28)31-19-20-8-3-2-4-9-20)16-23-18-26(29-32-23)25-13-7-11-22-10-5-6-12-24(22)25/h2-15,17,23H,16,18-19H2,1H3", "smiles": "COc1cc(CC2CC(=NO2)c3cccc4ccccc34)ccc1OCc5ccccc5"}, {"compound_id": 3236169, "pref_name": "1-CARBOXYCYCLOHEXANEACETIC ACID", "inchikey": "SDAXMMUAZRUWNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13)", "smiles": "C1CC[C@@](CC1)(C(=O)O)CC(=O)O"}, {"compound_id": 3206387, "pref_name": "N-[2-(\u00df-D-GALACTOPYRANOSYLOXY)-5-NITROPHENYL]PALMITAMIDE", "inchikey": "VQANZNCUHNPTGV-FWZZJMFBSA-N", "inchi": "InChI=1/C28H46N2O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)29-21-18-20(30(36)37)16-17-22(21)38-28-27(35)26(34)25(33)23(19-31)39-28/h16-18,23,25-28,31,33-35H,2-15,19H2,1H3,(H,29,32)", "smiles": "CCCCCCCCCCCCCCCC(=O)Nc1cc(ccc1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[N+](=O)[O-]"}, {"compound_id": 3245007, "pref_name": "BIS(4-FLUORO-3-NITROPHENYL)SULPHONE", "inchikey": "KHAWDEWNXJIVCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H6F2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H", "smiles": "O=[N+]([O-])C1=CC(=CC=C1F)S(=O)(=O)C2=CC=C(F)C(=C2)[N+](=O)[O-]"}, {"compound_id": 3449229, "pref_name": "2-ISOPROPYL-5-METHYLPHENYL 3-(4-HYDROXY-3-METHOXYPHENYL)ACRYLATE", "inchikey": "SAPCTEIJDRQWKM-JXMROGBWSA-N", "inchi": "InChI=1S/C20H22O4/c1-13(2)16-8-5-14(3)11-18(16)24-20(22)10-7-15-6-9-17(21)19(12-15)23-4/h5-13,21H,1-4H3/b10-7+", "smiles": "COc1cc(\\C=C\\C(=O)Oc2cc(C)ccc2C(C)C)ccc1O"}, {"compound_id": 3254838, "pref_name": "ALPHA-LAPACHONE", "inchikey": "PJWHOPKRRBUSDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3", "smiles": "CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C"}, {"compound_id": 3243222, "pref_name": "[2-[HYDROXYDIPHENYLACETOXY]ETHYL]DIMETHYLOCTYLAMMONIUM BROMIDE", "inchikey": "JVFBRWHIOQXBFW-UHFFFAOYSA-M", "inchi": "InChI=1/C26H38NO3.BrH/c1-4-5-6-7-8-15-20-27(2,3)21-22-30-25(28)26(29,23-16-11-9-12-17-23)24-18-13-10-14-19-24;/h9-14,16-19,29H,4-8,15,20-22H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(OCC[N+](C)(C)CCCCCCCC)C(O)(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3228768, "pref_name": "[[3-[1-CYANO-2-(METHYLAMINO)-2-OXOETHYLIDENE]-2,3-DIHYDRO-1H-ISOINDOL-1-YLIDENE](SALICYLIC)HYDRAZIDATO(2-)]NICKEL", "inchikey": "ZPEXMGGSQSRPOF-PEZBUJJGSA-N", "inchi": "InChI=1S/C19H15N5O3/c1-21-18(26)14(10-20)16-11-6-2-3-7-12(11)17(22-16)23-24-19(27)13-8-4-5-9-15(13)25/h2-9,25H,1H3,(H,21,26)(H,22,23)(H,24,27)/b16-14-", "smiles": "[Ni++].C[N-]C(=O)/C(C#N)=C/1N=C(NNC(=O)c2ccccc2[O-])c3ccccc13"}, {"compound_id": 3456343, "pref_name": "(E)-1-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(3-METHYLISOXAZOL-5-YL)ETHANONE O-METHYL OXIME", "inchikey": "NWLBYJRGWZHOKK-DARPEHSRSA-N", "inchi": "InChI=1S/C22H24N2O3/c1-15-9-10-16(2)22(11-15)26-14-18-7-5-6-8-20(18)21(24-25-4)13-19-12-17(3)23-27-19/h5-12H,13-14H2,1-4H3/b24-21+", "smiles": "CO\\N=C(/Cc1onc(C)c1)\\c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3200741, "pref_name": "N,N'-(IMINODIETHYLENE)DIOLEAMIDE", "inchikey": "GPLIMPUKYAQOSM-CLFAGFIQSA-N", "inchi": "InChI=1/C40H77N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)42-37-35-41-36-38-43-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-38H2,1-2H3,(H,42,44)(H,43,45)", "smiles": "O=C(NCCNCCNC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 2322015, "pref_name": "HYDROCORTISONE PHOSPHORIC ACID", "inchikey": "BGSOJVFOEQLVMH-VWUMJDOOSA-N", "inchi": "InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O"}, {"compound_id": 3444385, "pref_name": "(1S,4S,5S)-3-(3-(3,4-DIHYDROXYPHENYL)ACRYLOYLOXY)-1,4,5-TRIHYDROXYCYCLOHEXANECARBOXYLIC ACID", "inchikey": "CWVRJTMFETXNAD-SSTVQROMSA-N", "inchi": "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12?,14-,16-/m0/s1", "smiles": "O[C@H]1C[C@](O)(CC(OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H]1O)C(=O)O"}, {"compound_id": 3445426, "pref_name": "3-HYDROXY-4-IODO-5-PHENYLFURAN-2(5H)-ONE", "inchikey": "LUANBABFMMSKFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7IO3/c11-7-8(12)10(13)14-9(7)6-4-2-1-3-5-6/h1-5,9,12H", "smiles": "OC1=C(I)C(OC1=O)c2ccccc2"}, {"compound_id": 3245762, "pref_name": "UNDECENOIC ACID, HEPTYLESTER", "inchikey": "KIIMXLPXYAXWRS-JQIJEIRASA-N", "smiles": "CCCCCCCOC(=O)CCCCCCCCC=C"}, {"compound_id": 3459063, "pref_name": "2-(4-CHLOROPHENYLTHIO)QUINOLINE-3-CARBALDEHYDE", "inchikey": "SNDISBPRFZONEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClNOS/c17-13-5-7-14(8-6-13)20-16-12(10-19)9-11-3-1-2-4-15(11)18-16/h1-10H", "smiles": "Clc1ccc(Sc2nc3ccccc3cc2C=O)cc1"}, {"compound_id": 3436808, "pref_name": "6-IODO-2-[2-(PHENYLAMINO)BENZYL]-3-(5-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL-AMINO)QUINAZOLIN-4(3H)-ONE", "inchikey": "VQHLTZYMIQENRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H25IN6O/c31-22-15-16-26-24(18-22)30(38)37(36-28-19-27(34-35-28)20-9-3-1-4-10-20)29(33-26)17-21-11-7-8-14-25(21)32-23-12-5-2-6-13-23/h1-16,18,27,32,34H,17,19H2,(H,35,36)", "smiles": "Ic1ccc2N=C(Cc3ccccc3Nc4ccccc4)N(NC5=NNC(C5)c6ccccc6)C(=O)c2c1"}, {"compound_id": 3439868, "pref_name": "3-{5-[4-(4-BENZHYDRYL-PIPERAZIN-1-YL)-6-(QUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "UDYMDPJTJDUNMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H30N8O4S/c49-36-30(25-29-15-7-8-18-31(29)50-36)35-45-46-40(52-35)53-39-43-37(42-38(44-39)51-32-19-9-16-26-17-10-20-41-33(26)32)48-23-21-47(22-24-48)34(27-11-3-1-4-12-27)28-13-5-2-6-14-28/h1-20,25,34H,21-24H2", "smiles": "O=C1Oc2ccccc2C=C1c3oc(Sc4nc(Oc5cccc6cccnc56)nc(n4)N7CCN(CC7)C(c8ccccc8)c9ccccc9)nn3"}, {"compound_id": 3225830, "pref_name": "4-BROMO-3-NITROBIPHENYL", "inchikey": "NVBGNJFLYDTGTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8BrNO2/c13-11-7-6-10(8-12(11)14(15)16)9-4-2-1-3-5-9/h1-8H", "smiles": "[O-][N+](=O)c1cc(ccc1Br)c1ccccc1"}, {"compound_id": 3242942, "pref_name": "2-CHLORO-3-(PHENYLSULPHONYL)ACRYLONITRILE", "inchikey": "ZIZQOIFYBUUDKK-FPLPWBNLSA-N", "inchi": "InChI=1S/C9H6ClNO2S/c10-8(6-11)7-14(12,13)9-4-2-1-3-5-9/h1-5,7H/b8-7-", "smiles": "ClC(=C/S(=O)(=O)c1ccccc1)C#N"}, {"compound_id": 3233629, "pref_name": "N,N'-NAPHTHALENE-1,5-DIYLBIS[4-[(3-CHLORO-2-METHYLPHENYL)AZO]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE]", "inchikey": "CDUQTTHCTBEGKX-UHFFFAOYSA-N", "inchi": "InChI=1/C46H32Cl2N6O4/c1-25-35(47)17-9-19-37(25)51-53-41-29-13-5-3-11-27(29)23-33(43(41)55)45(57)49-39-21-7-16-32-31(39)15-8-22-40(32)50-46(58)34-24-28-12-4-6-14-30(28)42(44(34)56)54-52-38-20-10-18-36(48)26(38)2/h3-24,55-56H,1-2H3,(H,49,57)(H,50,58)", "smiles": "O=C(NC1=CC=CC=2C(=CC=CC12)NC(=O)C3=CC=4C=CC=CC4C(N=NC=5C=CC=C(Cl)C5C)=C3O)C6=CC=7C=CC=CC7C(N=NC=8C=CC=C(Cl)C8C)=C6O"}, {"compound_id": 3437924, "pref_name": "N-ACETYL-N'-[(3-TRIFLUOROMETHYL-4-BROMO)PHENYL]THIOUREA", "inchikey": "WWEPEHTZVNBUOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrF3N2OS/c1-5(17)15-9(18)16-6-2-3-8(11)7(4-6)10(12,13)14/h2-4H,1H3,(H2,15,16,17,18)", "smiles": "CC(=O)NC(=S)Nc1ccc(Br)c(c1)C(F)(F)F"}, {"compound_id": 2125173, "pref_name": "RIVASTIGMINE", "inchikey": "XSVMFMHYUFZWBK-NSHDSACASA-N", "inchi": "InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1", "smiles": "CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1"}, {"compound_id": 3238270, "pref_name": "M-(DIETHYLAMINO)PHENYL ACETATE", "inchikey": "SUQCWYXUPPYMOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-4-13(5-2)11-7-6-8-12(9-11)15-10(3)14/h6-9H,4-5H2,1-3H3", "smiles": "CCN(CC)c1cc(OC(=O)C)ccc1"}, {"compound_id": 3224745, "pref_name": "TIOCLOMAROL", "inchikey": "WRGOVNKNTPWHLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2", "smiles": "O=C1OC=2C=CC=CC2C(O)=C1C(C=3SC(Cl)=CC3)CC(O)C4=CC=C(Cl)C=C4"}, {"compound_id": 3256233, "pref_name": "(S)-1-[3-(ACETYLTHIO)-2-METHYL-1-OXOPROPYL]-L-PROLINE", "inchikey": "ZNQRGUYIKSRYCI-APPZFPTMSA-N", "inchi": "InChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9+/m1/s1", "smiles": "C[C@H](CSC(C)=O)C(=O)N1CCC[C@H]1C(O)=O"}, {"compound_id": 3201302, "pref_name": "CLOMETACINE", "inchikey": "DGMZLCLHHVYDIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClNO4/c1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-9H,10H2,1-2H3,(H,22,23)", "smiles": "COc1cc2c(cc1)c(C(=O)c1ccc(Cl)cc1)c(C)n2CC(=O)O"}, {"compound_id": 2123855, "pref_name": "ERDAFITINIB", "inchikey": "OLAHOMJCDNXHFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3", "smiles": "COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1"}, {"compound_id": 3225454, "pref_name": "AC1MRPWB", "inchikey": "WXVSPYOOFCCEII-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3", "smiles": "COC1CC23N(CC=C2C=C1)CCC1=CC(OC)=C(OC)C=C31"}, {"compound_id": 3451701, "pref_name": "3-(3-CHLOROPHENYL)-2-(2-MERCAPTOQUINOLIN-3-YL)THIAZOLIDIN-4-ONE", "inchikey": "DFKIJXWNTLHILO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN2OS2/c19-12-5-3-6-13(9-12)21-16(22)10-24-18(21)14-8-11-4-1-2-7-15(11)20-17(14)23/h1-9,18H,10H2,(H,20,23)", "smiles": "Sc1nc2ccccc2cc1C3SCC(=O)N3c4cccc(Cl)c4"}, {"compound_id": 3250797, "pref_name": "METHYL 2-[[2-[(3,7-DIMETHYL-6-OCTENYL)OXY]ETHYLIDENE]AMINO]BENZOATE", "inchikey": "SXANTGZGHBDWBX-UHFFFAOYSA-N", "inchi": "InChI=1/C20H29NO3/c1-16(2)8-7-9-17(3)12-14-24-15-13-21-19-11-6-5-10-18(19)20(22)23-4/h5-6,8,10-11,13,17H,7,9,12,14-15H2,1-4H3", "smiles": "O=C(OC)C=1C=CC=CC1N=CCOCCC(C)CCC=C(C)C"}, {"compound_id": 3454909, "pref_name": "3-METHYL-4-PROPYL-2,6,7-TRIOXA-1-PHOSPHA-BICYCLO[2.2.2]OCTANE1-SULFIDE", "inchikey": "WKNRXGWDXDYGFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15O3PS/c1-3-4-8-5-9-12(13,10-6-8)11-7(8)2/h7H,3-6H2,1-2H3", "smiles": "CCCC12COP(=S)(OC1)OC2C"}, {"compound_id": 3236561, "pref_name": "(1-METHYL-3-PIPERIDINYL)METHYL (4-CHLOROPHENOXY)ACETATE HYDROCHLORIDE", "inchikey": "JHJOZTMFSDMYCE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20ClNO3.ClH/c1-17-8-2-3-12(9-17)10-20-15(18)11-19-14-6-4-13(16)5-7-14;/h4-7,12H,2-3,8-11H2,1H3;1H", "smiles": "Cl.O=C(OCC1CN(C)CCC1)COC2=CC=C(Cl)C=C2"}, {"compound_id": 3253672, "pref_name": "DISODIUM 4-AMINO-3-[(2,5-DICHLOROPHENYL)AZO]-5-HYDROXY-6-(1-NAPHTHYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "BYWVACHIPYZWAP-UHFFFAOYSA-L", "inchi": "InChI=1/C26H17Cl2N5O7S2.2Na/c27-15-8-9-17(28)19(12-15)31-32-24-20(41(35,36)37)10-14-11-21(42(38,39)40)25(26(34)22(14)23(24)29)33-30-18-7-3-5-13-4-1-2-6-16(13)18;;/h1-12,34H,29H2,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC(Cl)=CC=C3Cl)C(N)=C2C(O)=C1N=NC4=CC=CC=5C=CC=CC45)S(=O)(=O)[O-]"}, {"compound_id": 3213392, "pref_name": "BARIUM PEROXIDE", "inchikey": "ZJRXSAYFZMGQFP-UHFFFAOYSA-N", "inchi": "InChI=1S/Ba.O2/c;1-2/q+2;-2", "smiles": "[Ba++].[O-][O-]"}, {"compound_id": 3197504, "pref_name": "S-((PERFLUORO-7-(METHYL)OCTYL)ETHYL) THIOMETHACRYLATE", "inchikey": "LELPCBUDRUDINH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F19OS/c1-5(2)6(35)36-4-3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h1,3-4H2,2H3", "smiles": "CC(=C)C(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3427151, "pref_name": "1-(1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-1H-BENZO[D]IMIDAZOL-7-YL)-N,N-DIMETHYLMETHANAMINE ", "inchikey": "HSRGNXIIKVAUGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31N7/c1-4-5-13-26-29-25-12-8-9-22(19-34(2)3)27(25)35(26)18-20-14-16-21(17-15-20)23-10-6-7-11-24(23)28-30-32-33-31-28/h6-12,14-17H,4-5,13,18-19H2,1-3H3,(H,30,31,32,33)", "smiles": "CCCCc1nc2cccc(CN(C)C)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 2125162, "pref_name": "RIOCIGUAT", "inchikey": "WXXSNCNJFUAIDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)", "smiles": "COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N"}, {"compound_id": 3439086, "pref_name": "2-(BIPHENYL-4-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "NJTCXXFLSXRCRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO2/c22-19-17-8-4-5-9-18(17)20(23)21(19)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H", "smiles": "O=C1N(C(=O)c2ccccc12)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3228269, "pref_name": "SODIUM 1,4-DIISOBUTYL SULFOSUCCINATE", "inchikey": "NTWXWSVUSTYPJH-UHFFFAOYSA-M", "inchi": "InChI=1/C12H22O7S.Na/c1-8(2)6-18-11(13)5-10(20(15,16)17)12(14)19-7-9(3)4;/h8-10H,5-7H2,1-4H3,(H,15,16,17);/q;+1/p-1", "smiles": "[Na+].CC(C)COC(=O)CC(C(=O)OCC(C)C)S([O-])(=O)=O"}, {"compound_id": 3245581, "pref_name": "ANTAMANIDE", "inchikey": "WTINJQXJTHUFRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C64H78N10O10/c1-40(2)54-64(84)74-35-19-31-53(74)63(83)71-32-16-28-50(71)59(79)65-41(3)55(75)66-46(36-42-20-8-4-9-21-42)57(77)69-49(39-45-26-14-7-15-27-45)61(81)73-34-18-30-52(73)62(82)72-33-17-29-51(72)60(80)68-47(37-43-22-10-5-11-23-43)56(76)67-48(58(78)70-54)38-44-24-12-6-13-25-44/h4-15,20-27,40-41,46-54H,16-19,28-39H2,1-3H3,(H,65,79)(H,66,75)(H,67,76)(H,68,80)(H,69,77)(H,70,78)", "smiles": "CC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(Cc6ccccc6)NC(=O)C(Cc7ccccc7)NC(=O)C(C)NC(=O)C8CCCN8C(=O)C9CCCN9C1=O"}, {"compound_id": 3456920, "pref_name": "(E)-(2-((4-CHLORO-2-METHYLPHENOXY)METHYL)PHENYL)(1,3,4-OXADIAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "YSPOBMAEKIPONM-OQKWZONESA-N", "inchi": "InChI=1S/C18H16ClN3O3/c1-12-9-14(19)7-8-16(12)24-10-13-5-3-4-6-15(13)17(22-23-2)18-21-20-11-25-18/h3-9,11H,10H2,1-2H3/b22-17+", "smiles": "CO\\N=C(\\c1ocnn1)/c2ccccc2COc3ccc(Cl)cc3C"}, {"compound_id": 3233734, "pref_name": "HEXAETHYLENEGLYCOL MONO-N-TETRADECYL ETHER", "inchikey": "CMOAVXMJUDBIST-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-28-17-19-30-21-23-32-25-26-33-24-22-31-20-18-29-16-14-27/h27H,2-26H2,1H3", "smiles": "CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3215912, "pref_name": "(4,6-DIMETHOXYPYRIMIDIN-2-YL)CARBAMOYL-[[3-(2,2,2-TRIFLUOROETHOXY)-2-PYRIDYL]SULFONYL]AZANIDE", "inchikey": "MVGZWOZIRLNFJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23,24,25)", "smiles": "COc1cc(OC)nc(NC(=O)N=S(O)(=O)c2ncccc2OCC(F)(F)F)n1"}, {"compound_id": 3207645, "pref_name": "SALANTEL", "inchikey": "IYOGQJKSVBNXBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11Cl2I2NO3/c21-11-3-1-10(2-4-11)18(26)14-6-5-13(9-16(14)22)25-20(28)15-7-12(23)8-17(24)19(15)27/h1-9,27H,(H,25,28)", "smiles": "Oc1c(I)cc(I)cc1C(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1"}, {"compound_id": 3249398, "pref_name": "2,4-DIMETHYLHEXAN-3-OL", "inchikey": "UCRQJBCLZKHOGX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-5-7(4)8(9)6(2)3/h6-9H,5H2,1-4H3", "smiles": "OC(C(C)C)C(C)CC"}, {"compound_id": 3441479, "pref_name": "(R)-ETHYL 2-(4-CHLOROPHENYL)-2-(3-((6-CHLOROPYRIDIN-3-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)ACETATE", "inchikey": "OVUDNVGRUSNJSI-QGZVFWFLSA-N", "inchi": "InChI=1S/C19H20Cl2N6O4/c1-2-31-18(28)17(14-4-6-15(20)7-5-14)26-11-23-19(24-27(29)30)25(12-26)10-13-3-8-16(21)22-9-13/h3-9,17H,2,10-12H2,1H3,(H,23,24)/t17-/m1/s1", "smiles": "CCOC(=O)[C@H](N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1)c3ccc(Cl)cc3"}, {"compound_id": 3218064, "pref_name": "4-CHLOROPHENYL METHYL SULFONE", "inchikey": "LMCOQDVJBWVNNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3", "smiles": "CS(=O)(=O)c1ccc(Cl)cc1"}, {"compound_id": 3199509, "pref_name": "8-METHYL-1,2,4,7-TETRACHLORODIBENZOFURAN", "inchikey": "UDYXZXMKZCLBQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl4O/c1-5-2-6-10(4-7(5)14)18-13-9(16)3-8(15)12(17)11(6)13/h2-4H,1H3", "smiles": "Cc1cc2c(cc1Cl)oc1c(Cl)cc(Cl)c(Cl)c21"}, {"compound_id": 3260924, "pref_name": "6-(18-{4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPTAN-1-YL}-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAEN-1-YL)-1,5,5-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPTAN-3-OL", "inchikey": "SZCBXWMUOPQSOX-WVJDLNGLSA-N", "inchi": "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1", "smiles": "CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C"}, {"compound_id": 3251080, "pref_name": "2,3',4',5-TETRABROMOBIPHENYL", "inchikey": "HWUQTZIBVSOXBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-8-2-4-10(14)9(6-8)7-1-3-11(15)12(16)5-7/h1-6H", "smiles": "BrC1=CC=C(Br)C(=C1)C1=CC=C(Br)C(Br)=C1;Brc1ccc(Br)c(c1)c2ccc(Br)c(Br)c2"}, {"compound_id": 2125436, "pref_name": "TETRACYCLINE HYDROCHLORIDE", "inchikey": "XMEVHPAGJVLHIG-FMZCEJRJSA-N", "inchi": "InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30);1H/t9-,10-,15-,21+,22-;/m0./s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cl"}, {"compound_id": 3233022, "pref_name": "2-ETHYLHEXYL 10-ETHYL-4-[[2-[(2-ETHYLHEXYL)OXY]-2-OXOETHYL]THIO]-7-OXO-8-OXA-3,5-DITHIA-4-PHOSPHATETRADECANOATE 4-OXIDE", "inchikey": "VCEOZBZYQYAEMK-UHFFFAOYSA-N", "inchi": "InChI=1/C30H57O7PS3/c1-7-13-16-25(10-4)19-35-28(31)22-39-38(34,40-23-29(32)36-20-26(11-5)17-14-8-2)41-24-30(33)37-21-27(12-6)18-15-9-3/h25-27H,7-24H2,1-6H3", "smiles": "O=C(OCC(CC)CCCC)CSP(=O)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC"}, {"compound_id": 3457581, "pref_name": "ETHYL{4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}ACETATE", "inchikey": "GCRPWVVAWRNTMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N5O3/c1-3-20-12(19)17-11(18)16(10(2)14-17)7-4-6-15-8-5-13-9-15/h5,8-9H,3-4,6-7H2,1-2H3", "smiles": "CCOC(=O)N1N=C(C)N(CCCn2ccnc2)C1=O"}, {"compound_id": 2123443, "pref_name": "CHLORTHALIDONE", "inchikey": "JIVPVXMEBJLZRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)", "smiles": "NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl"}, {"compound_id": 3249534, "pref_name": "1-ACETYL-2-[2-(3,5-DICHLORO-2-METHOXYPHENOXY)ETHYL]PYRROLIDINE", "inchikey": "ONPFSHSWLNDJJP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19Cl2NO3/c1-10(19)18-6-3-4-12(18)5-7-21-14-9-11(16)8-13(17)15(14)20-2/h8-9,12H,3-7H2,1-2H3", "smiles": "O=C(N1CCCC1CCOC=2C=C(Cl)C=C(Cl)C2OC)C"}, {"compound_id": 3232231, "pref_name": "DIETHYLBROMOACETAMIDE", "inchikey": "ACEYAMOAGUDVAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12BrNO/c1-3-6(7,4-2)5(8)9/h3-4H2,1-2H3,(H2,8,9)", "smiles": "CCC(Br)(CC)C(=O)N"}, {"compound_id": 3440554, "pref_name": "(-)-2-EPI-BOTRYODIPLODINENONE", "inchikey": "GHCKVZSVLOKTII-OUJOLJPFSA-N", "inchi": "InChI=1S/C14H22O4/c1-8(9(2)11(4)15)6-17-14-10(3)13(7-18-14)12(5)16/h8,10,13-14H,2,6-7H2,1,3-5H3/t8-,10+,13+,14+/m0/s1", "smiles": "C[C@@H](CO[C@@H]1OC[C@H]([C@H]1C)C(=O)C)C(=C)C(=O)C"}, {"compound_id": 3460065, "pref_name": "[2-(3,4-DIMETHOXY-PHENYL)-ETHYLAMINO]-2-[HYDROXY-(4-NITROPHENYL)-METHYL]-BUTYRIC ACID METHYL ESTER", "inchikey": "RCISQOIOURZNPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O7/c1-28-18-9-4-14(12-19(18)29-2)10-11-22-13-17(21(25)30-3)20(24)15-5-7-16(8-6-15)23(26)27/h4-9,12,17,20,22,24H,10-11,13H2,1-3H3", "smiles": "COC(=O)C(CNCCc1ccc(OC)c(OC)c1)C(O)c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3198735, "pref_name": "IODOPHENPROPIT DIHYDROBROMIDE", "inchikey": "UBHYDQAARZKHEZ-RFLHHMENSA-N", "inchi": "InChI=1S/C15H19IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20)/i16-2", "smiles": "Br.Br.[125I]C1=CC=C(CCNC(=N)SCCCC2=CN=CN2)C=C1"}, {"compound_id": 3448965, "pref_name": "N-(1-BENZOYL-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "SHJYDLMYMFKXMY-MNDPQUGUSA-N", "inchi": "InChI=1S/C16H14ClN5O3/c17-14-7-6-12(10-18-14)11-20-8-9-21(16(20)19-22(24)25)15(23)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2/b19-16-", "smiles": "[O-][N+](=O)\\N=C/1\\N(Cc2ccc(Cl)nc2)CCN1C(=O)c3ccccc3"}, {"compound_id": 3213506, "pref_name": "DISODIUM 1-AMINO-2,4-DIHYDROXY-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-3-SULPHONATE", "inchikey": "ODKLFPWMVIDUEI-UHFFFAOYSA-L", "inchi": "InChI=1/2C14H9NO7S.2Na/c2*15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;;/h2*1-4,18-19H,15H2,(H,20,21,22);;/q;;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(O)=C(C(O)=C13)S(=O)(=O)[O-].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(O)=C(C(O)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3433346, "pref_name": "8-CL-4-PR-D-DIBOA", "inchikey": "NFOMWWPOCPVNQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClNO4/c1-2-10(15)17-13-8-5-3-4-7(12)11(8)16-6-9(13)14/h3-5H,2,6H2,1H3", "smiles": "CCC(=O)ON1C(=O)COc2c(Cl)cccc12"}, {"compound_id": 3201707, "pref_name": "(ALL-E)-2-(9-METHOXY-3,7-DIMETHYL-1,3,5,7-NONATETRAENYL)-1,3,3-TRIMETHYLCYCLOHEXENE", "inchikey": "XWULCDOSZPRLEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H32O/c1-17(9-7-10-18(2)14-16-22-6)12-13-20-19(3)11-8-15-21(20,4)5/h7,9-10,12-14H,8,11,15-16H2,1-6H3", "smiles": "O(C)CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C"}, {"compound_id": 3200545, "pref_name": "ISOOCTADECANOIC ACID", "inchikey": "XDOFQFKRPWOURC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)", "smiles": "CC(C)CCCCCCCCCCCCCCC(O)=O"}, {"compound_id": 3444835, "pref_name": "2-METHOXY-5-(((4-METHOXYBENZYL)(PHENETHYL)AMINO)METHYL)PHENOL", "inchikey": "HKAQYIPUNIUGPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO3/c1-27-22-11-8-20(9-12-22)17-25(15-14-19-6-4-3-5-7-19)18-21-10-13-24(28-2)23(26)16-21/h3-13,16,26H,14-15,17-18H2,1-2H3", "smiles": "COc1ccc(CN(CCc2ccccc2)Cc3ccc(OC)c(O)c3)cc1"}, {"compound_id": 3255259, "pref_name": "AZIDOTRIMETHYLSILANE", "inchikey": "SEDZOYHHAIAQIW-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9N3Si/c1-7(2,3)6-5-4/h1-3H3", "smiles": "[N-]=[N+]=N[Si](C)(C)C"}, {"compound_id": 3443144, "pref_name": "ETHYL 6-METHYL-2-THIOXO-4-(4-(3-(3-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "KOXOIIRXFUOTEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F3N4O2S2/c1-3-31-19(30)17-12(2)26-20(32)29-18(17)13-7-9-15(10-8-13)27-21(33)28-16-6-4-5-14(11-16)22(23,24)25/h4-11,18H,3H2,1-2H3,(H2,26,29,32)(H2,27,28,33)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3cccc(c3)C(F)(F)F)cc2"}, {"compound_id": 3220016, "pref_name": "7,8-DIHYDROXYFLAVONE", "inchikey": "COCYGNDCWFKTMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H", "smiles": "Oc1ccc2c(oc(cc2=O)-c2ccccc2)c1O"}, {"compound_id": 3447338, "pref_name": "METHYL 6-ACETOXYANGOLENSATE", "inchikey": "QSQFOIMEVMOMIJ-XTJNNKIQSA-N", "inchi": "InChI=1S/C29H36O9/c1-15-18-8-10-27(5)24(17-9-11-35-14-17)37-21(32)13-29(15,27)38-20-12-19(31)26(3,4)23(28(18,20)6)22(25(33)34-7)36-16(2)30/h9,11,14,18,20,22-24H,1,8,10,12-13H2,2-7H3/t18-,20-,22?,23-,24-,27-,28-,29-/m0/s1", "smiles": "COC(=O)C(OC(=O)C)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@]34CC(=O)O[C@@H](c5cocc5)[C@]3(C)CC[C@@H](C4=C)[C@]12C"}, {"compound_id": 3252653, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-DIAMINO-4,5-DIHYDROXY-, BROMINATED", "inchikey": "KRUZACCDPQSLNB-FDQNDMJWSA-N", "inchi": "InChI=1S/C14H10Br2N2O4/c15-4-1-3-7(14(22)10(4)18)13(21)8-6(17)2-5(16)12(20)9(8)11(3)19/h1-3,7,10,20H,17-18H2/t3?,7-,10+/m0/s1", "smiles": "N[C@@H]1C(=CC2=C(O)c3c(O)c(Br)cc(N)c3C(=O)[C@H]2C1=O)Br"}, {"compound_id": 3439519, "pref_name": "N,N-DIETHYL-2-(5-P-TOLYL-1H-1,2,4-TRIAZOL-3-YLTHIO)ETHANAMINE", "inchikey": "RXOZZXHNSKGLQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4S/c1-4-19(5-2)10-11-20-15-16-14(17-18-15)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,16,17,18)", "smiles": "CCN(CC)CCSc1n[nH]c(n1)c2ccc(C)cc2"}, {"compound_id": 3427886, "pref_name": "METHYL 1-(2,6-DICHLOROPHENYL)-2-OXO-5-P-TOLYL-1,2,3,4-TETRAHYDROQUINAZOLINE-7-CARBOXYLATE ", "inchikey": "VMPMVBDEXYGIJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18Cl2N2O3/c1-13-6-8-14(9-7-13)16-10-15(22(28)30-2)11-20-17(16)12-26-23(29)27(20)21-18(24)4-3-5-19(21)25/h3-11H,12H2,1-2H3,(H,26,29)", "smiles": "COC(=O)c1cc2N(C(=O)NCc2c(c1)c3ccc(C)cc3)c4c(Cl)cccc4Cl"}, {"compound_id": 3205538, "pref_name": "BENZOCTAMINE", "inchikey": "GNRXCIONJWKSEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3", "smiles": "CNCC12CCC(c3ccccc13)c1ccccc21"}, {"compound_id": 3227381, "pref_name": "2-AMINO-5-METHYL-BENZENESULFONIC ACID SODIUM SALT (1:1)", "inchikey": "LTPSRQRIPCVMKQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)/p-1", "smiles": "Cc1ccc(N)c(S(=O)(=O)[O-])c1"}, {"compound_id": 3203068, "pref_name": "3-(4-BROMOPHENOXY)PROPANE-1,2-DIOL", "inchikey": "FZGZDDRZAZBANV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11BrO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2", "smiles": "BrC1=CC=C(OCC(O)CO)C=C1"}, {"compound_id": 3209828, "pref_name": "ISONICOTINIC ANHYDRIDE", "inchikey": "ORBIGZZHMAJXAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O3/c15-11(9-1-5-13-6-2-9)17-12(16)10-3-7-14-8-4-10/h1-8H", "smiles": "O=C(OC(=O)c1ccncc1)c1ccncc1"}, {"compound_id": 3447539, "pref_name": "5-(MORPHOLINE-4-YL)CARBAMOYLBENZO[1,2-C]1,2,5-OXADIAZOLE N1-OXIDE ", "inchikey": "CEDDJDBWOHBOLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O4/c15-11(13-3-5-17-6-4-13)8-1-2-10-9(7-8)12-18-14(10)16/h1-2,7H,3-6H2", "smiles": "[O-][n+]1onc2cc(ccc12)C(=O)N3CCOCC3"}, {"compound_id": 3234367, "pref_name": "1-METHYL-5-AMINOTETRAZOLE", "inchikey": "GTKOKCQMHAGFSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5N5/c1-7-2(3)4-5-6-7/h1H3,(H2,3,4,6)", "smiles": "Cn1nnnc1N"}, {"compound_id": 3229722, "pref_name": "ANILINE, 2-(O-TOLYLOXY)-", "inchikey": "JYJPXACGURQSCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c1-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2-9H,14H2,1H3", "smiles": "Cc1ccccc1Oc1ccccc1N"}, {"compound_id": 3197114, "pref_name": "BUTANOIC ACID, 3-OXO-, 3-HEXENYL ESTER", "inchikey": "JCPGKFSGEPVXMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h4-5H,3,6-8H2,1-2H3/b5-4+", "smiles": "CC/C=C/CCOC(=O)CC(=O)C"}, {"compound_id": 3440148, "pref_name": "3-(3-METHOXYBENZYL)-4-(2-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "XLHMVOQOSFMGGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3/c1-22-13-7-5-6-12(10-13)11-16-18-19-17(21)20(16)14-8-3-4-9-15(14)23-2/h3-10H,11H2,1-2H3,(H,19,21)", "smiles": "COc1cccc(CC2=NNC(=O)N2c3ccccc3OC)c1"}, {"compound_id": 3222998, "pref_name": "5-((2,4-DIOXO-5-THIAZOLIDINYL)METHYL)-2-METHOXY-N-((4-(TRIFLUOROMETHYL)PHENYL)METHYL)BENZAMIDE", "inchikey": "NFFXEUUOMTXWCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O4S/c1-29-15-7-4-12(9-16-18(27)25-19(28)30-16)8-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)", "smiles": "COc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3222518, "pref_name": "SODIUM 2,2-DIMETHYLOCTANOATE", "inchikey": "YAOHMWJKDDLNPH-UHFFFAOYSA-M", "inchi": "InChI=1/C10H20O2.Na/c1-4-5-6-7-8-10(2,3)9(11)12;/h4-8H2,1-3H3,(H,11,12);/q;+1/p-1", "smiles": "[Na+].CCCCCCC(C)(C)C(=O)[O-]"}, {"compound_id": 2324882, "pref_name": "IP-2018", "inchikey": "PGUDASZQLOAZRX-DABQJJPHSA-N", "inchi": "InChI=1S/C16H17NO3/c18-16-6-2-10-1-5-13(9-15(10)20-16)19-14-7-11-3-4-12(8-14)17-11/h1-2,5-6,9,11-12,14,17H,3-4,7-8H2/t11-,12+,14-", "smiles": "O=c1ccc2ccc(O[C@@H]3C[C@H]4CC[C@@H](C3)N4)cc2o1"}, {"compound_id": 3210083, "pref_name": "3-[TRIS(ACETOXY)SILYL]PROPYL METHACRYLATE", "inchikey": "MLOKHANBEXWBKS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O8Si/c1-9(2)13(17)18-7-6-8-22(19-10(3)14,20-11(4)15)21-12(5)16/h1,6-8H2,2-5H3", "smiles": "O=C(OCCC[Si](OC(=O)C)(OC(=O)C)OC(=O)C)C(=C)C"}, {"compound_id": 3436666, "pref_name": "N,N'-(3,3'-(PIPERAZINE-1,4-DIYL)BIS(PROPANE-3,1-DIYL))BIS(2-CHLORO-5-METHYL-5H-INDOLO[2,3-B]QUINOLIN-11-AMINE)", "inchikey": "RTFFXIBPQNMFMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H42Cl2N8/c1-49-35-15-13-27(43)25-31(35)39(37-29-9-3-5-11-33(29)47-41(37)49)45-17-7-19-51-21-23-52(24-22-51)20-8-18-46-40-32-26-28(44)14-16-36(32)50(2)42-38(40)30-10-4-6-12-34(30)48-42/h3-6,9-16,25-26,45-46H,7-8,17-24H2,1-2H3", "smiles": "Cn1c2ccc(Cl)cc2c(NCCCN3CCN(CCCNc4c5cc(Cl)ccc5n(C)c6nc7ccccc7c46)CC3)c8c9ccccc9nc18"}, {"compound_id": 3249041, "pref_name": "DELMADINONE ACETATE", "inchikey": "CGBCCZZJVKUAMX-DFXBJWIESA-N", "inchi": "InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22-,23+/m1/s1", "smiles": "CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)C=CC4(C)C3CCC12C)C(=O)C"}, {"compound_id": 2128953, "pref_name": "KRN5500", "inchikey": "LQIPDFIUPOYMPR-RMOMFDTOSA-N", "inchi": "InChI=1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b11-10+,13-12+/t18-,21-,23?,24+,25?,28?/m1/s1", "smiles": "CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)N[C@@H]1C(O)[C@H](O)C(Nc2ncnc3[nH]cnc23)OC1[C@H](O)CO"}, {"compound_id": 3222815, "pref_name": "2-(2-THIENYL)PYRIDINE", "inchikey": "QLPKTAFPRRIFQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NS/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-7H", "smiles": "s1cccc1c1ncccc1"}, {"compound_id": 3459451, "pref_name": "4-[5-(2,6-DIFLUORO-BENZYLSULFANYL)-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE", "inchikey": "SNPSXNIUOWYULT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F2N4S/c21-17-7-4-8-18(22)16(17)13-27-20-25-24-19(14-9-11-23-12-10-14)26(20)15-5-2-1-3-6-15/h1-12H,13H2", "smiles": "Fc1cccc(F)c1CSc2nnc(c3ccncc3)n2c4ccccc4"}, {"compound_id": 3455856, "pref_name": "(E)-2-(2-((3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "ZFIPFWBNIXZTTO-ZVHZXABRSA-N", "inchi": "InChI=1S/C17H15ClF3N3O3/c1-22-15(25)14(24-26-2)12-6-4-3-5-10(12)9-27-16-13(18)7-11(8-23-16)17(19,20)21/h3-8H,9H2,1-2H3,(H,22,25)/b24-14+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ncc(cc2Cl)C(F)(F)F"}, {"compound_id": 3261536, "pref_name": "4-FLUOROPHENYL 1-(2-ISOTHIOCYANATOETHYL)PIPERIDIN-4-YL KETONE", "inchikey": "OLRWWWTWDHELJX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17FN2OS/c16-14-3-1-12(2-4-14)15(19)13-5-8-18(9-6-13)10-7-17-11-20/h1-4,13H,5-10H2", "smiles": "O=C(C1=CC=C(F)C=C1)C2CCN(CCN=C=S)CC2"}, {"compound_id": 3223270, "pref_name": "1-(OXAN-2-YL)-1H-PYRAZOLE", "inchikey": "IMZWSOSYNFVECD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O/c1-2-7-11-8(4-1)10-6-3-5-9-10/h3,5-6,8H,1-2,4,7H2", "smiles": "C1CCC(OC1)n1cccn1"}, {"compound_id": 3450164, "pref_name": "(1S,2S,5S,6S,7S,8S,9R,12R)-7,8-BIS(ACETYLOXY)-5-(BENZOYLOXY)-2-HYDROXY-2,6,10,10-TETRAMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-12-YL PYRIDINE-3-CARBOXYLATE ", "inchikey": "NZDZSXKCSHEVTK-KMASGLHRSA-N", "inchi": "InChI=1S/C32H37NO10/c1-18(34)39-24-23-25(42-28(37)21-13-10-16-33-17-21)32(43-29(23,3)4)30(5,38)15-14-22(31(32,6)26(24)40-19(2)35)41-27(36)20-11-8-7-9-12-20/h7-13,16-17,22-26,38H,14-15H2,1-6H3/t22-,23+,24-,25+,26+,30-,31-,32-/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@@H](OC(=O)C)[C@]2(C)[C@H](CC[C@](C)(O)[C@]23OC(C)(C)[C@H]1[C@H]3OC(=O)c4cccnc4)OC(=O)c5ccccc5"}, {"compound_id": 3439186, "pref_name": "N-(4-((3-(4-CHLOROBENZYLTHIO)-5-PROPYL-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "CAWYULAMJZVWIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25ClN8OS/c1-2-5-24-30-33-27(38-17-19-8-12-20(28)13-9-19)36(24)16-18-10-14-21(15-11-18)29-26(37)23-7-4-3-6-22(23)25-31-34-35-32-25/h3-4,6-15H,2,5,16-17H2,1H3,(H,29,37)(H,31,32,34,35)", "smiles": "CCCc1nnc(SCc2ccc(Cl)cc2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3436342, "pref_name": "5-NITRO-2-P-TOLYL-6-(P-TOLYLAMINO)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "OKHGSLDFOKCPTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19N3O4/c1-15-6-10-17(11-7-15)27-24-19-4-3-5-20-23(19)21(14-22(24)29(32)33)26(31)28(25(20)30)18-12-8-16(2)9-13-18/h3-14,27H,1-2H3", "smiles": "Cc1ccc(Nc2c(cc3C(=O)N(C(=O)c4cccc2c34)c5ccc(C)cc5)[N+](=O)[O-])cc1"}, {"compound_id": 3246283, "pref_name": "2,3-HEPTANEDIONE", "inchikey": "FJPGAMCQJNLTJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3", "smiles": "CCCCC(=O)C(=O)C"}, {"compound_id": 3458036, "pref_name": "1-ETHYL-3-{(BIS(2-CHLOROETHYL)AMINO)CARBAMOYL}PYRIDINIUM IODIDE", "inchikey": "BKWFCJIQWYEICW-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H17Cl2N2O.HI/c1-2-15-7-3-4-11(10-15)12(17)16(8-5-13)9-6-14;/h3-4,7,10H,2,5-6,8-9H2,1H3;1H/q+1;/p-1", "smiles": "[I-].CC[n+]1cccc(c1)C(=O)N(CCCl)CCCl"}, {"compound_id": 3244534, "pref_name": "1,3-DIHYDROXYPROPAN-2-YL (Z)-ICOS-11-ENOATE", "inchikey": "YRAZXZXQMMJRRV-KTKRTIGZSA-N", "smiles": "CCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)CO"}, {"compound_id": 3427806, "pref_name": "N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1,1-DIOXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-N-METHYL-THIOPHENE-2-SULFONAMIDE ", "inchikey": "SUMKUTBDVXRKCI-OAQYLSRUSA-N", "inchi": "InChI=1S/C27H30Cl2N2O4S3/c1-30(38(34,35)26-7-4-16-36-26)18-21(20-8-9-23(28)24(29)17-20)10-13-31-14-11-27(12-15-31)19-37(32,33)25-6-3-2-5-22(25)27/h2-9,16-17,21H,10-15,18-19H2,1H3/t21-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5cccs5"}, {"compound_id": 3235145, "pref_name": "1-(4-AMINO-3,5-DICHLOROPHENYL)-2-[(PROPAN-2-YL)AMINO]ETHAN-1-OL", "inchikey": "JXUDZCJTCKCTQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16Cl2N2O/c1-6(2)15-5-10(16)7-3-8(12)11(14)9(13)4-7/h3-4,6,10,15-16H,5,14H2,1-2H3", "smiles": "CC(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1"}, {"compound_id": 3225580, "pref_name": "2-[4-(PROPAN-2-YL)CYCLOHEXYL]PROPAN-1-OL", "inchikey": "XZAQOBPFWUNKMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-9(2)11-4-6-12(7-5-11)10(3)8-13/h9-13H,4-8H2,1-3H3", "smiles": "CC(C)C1CCC(CC1)C(C)CO"}, {"compound_id": 3245416, "pref_name": "MORPHOLINE, 2,2,3,3,5,5,6,6-OCTAFLUORO-4-[1,2,2,2-TETRAFLUORO-1-(TRIFLUOROMETHYL)ETHYL]-", "inchikey": "BOEAEHGVPJBTSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F15NO/c8-1(2(9,10)11,3(12,13)14)23-4(15,16)6(19,20)24-7(21,22)5(23,17)18", "smiles": "FC(F)(F)C(F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F"}, {"compound_id": 3429546, "pref_name": "E-64", "inchikey": "LTLYEAJONXGNFG-DCAQKATOSA-N", "inchi": "InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N"}, {"compound_id": 3427751, "pref_name": "2,5-BIS-AZIRIDIN-1-YL-3-(2-HYDROXY-ETHYL)-6-METHYL-[1,4]BENZOQUINONE ", "inchikey": "ANHBTQNKRAMMEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O3/c1-8-10(14-3-4-14)13(18)9(2-7-16)11(12(8)17)15-5-6-15/h16H,2-7H2,1H3", "smiles": "CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)CCO"}, {"compound_id": 3233805, "pref_name": "2-CHLOROETHYL TRITYL ETHER", "inchikey": "SYWFBBWOXLVTAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClO/c22-16-17-23-21(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2", "smiles": "ClCCOC(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3225987, "pref_name": "VAPIPROST", "inchikey": "GQGRDYWMOPRROR-ZIFKCHSBSA-N", "inchi": "InChI=1S/C30H39NO4/c32-27-21-28(35-22-23-15-17-25(18-16-23)24-11-5-3-6-12-24)26(13-7-1-2-8-14-29(33)34)30(27)31-19-9-4-10-20-31/h1-3,5-6,11-12,15-18,26-28,30,32H,4,7-10,13-14,19-22H2,(H,33,34)/b2-1+/t26-,27-,28-,30+/m0/s1", "smiles": "O[C@H]1C[C@H](OCc2ccc(cc2)c3ccccc3)[C@H](CCC=CCCC(O)=O)[C@H]1N4CCCCC4"}, {"compound_id": 3213626, "pref_name": "CHLORENDIC ANHYDRIDE", "inchikey": "FLBJFXNAEMSXGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H2Cl6O3/c10-3-4(11)8(13)2-1(5(16)18-6(2)17)7(3,12)9(8,14)15/h1-2H", "smiles": "ClC1=C(Cl)C2(Cl)C3C(C(=O)OC3=O)C1(Cl)C2(Cl)Cl"}, {"compound_id": 2321614, "pref_name": "ARRY-382", "inchikey": "JUPOTOIJLKDAPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H36N8O2/c1-22-5-3-6-24(34-22)21-40-27-8-4-7-26(30(27)31(36-40)23-9-10-23)35-32(41)28-20-33-29-19-25(11-12-39(28)29)42-18-17-38-15-13-37(2)14-16-38/h3-8,11-12,19-20,23H,9-10,13-18,21H2,1-2H3,(H,35,41)", "smiles": "Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)n1"}, {"compound_id": 3255119, "pref_name": "C13 ALCOHOL, PREDOMINATELY LINEAR 30 EO", "inchikey": "LKWYFJSKNWUFKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C73H148O31/c1-2-3-4-5-6-7-8-9-10-11-12-14-75-16-18-77-20-22-79-24-26-81-28-30-83-32-34-85-36-38-87-40-42-89-44-46-91-48-50-93-52-54-95-56-58-97-60-62-99-64-66-101-68-70-103-72-73-104-71-69-102-67-65-100-63-61-98-59-57-96-55-53-94-51-49-92-47-45-90-43-41-88-39-37-86-35-33-84-31-29-82-27-25-80-23-21-78-19-17-76-15-13-74/h74H,2-73H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3225309, "pref_name": "CHLORBROMURON", "inchikey": "NLYNUTMZTCLNOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)", "smiles": "CON(C)C(=O)Nc1ccc(Br)c(Cl)c1"}, {"compound_id": 3440700, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-5-(5-(3-(TRIFLUOROMETHOXY)PHENYL)THIOPHEN-2-YL)-1H-1,2,4-TRIAZOLE", "inchikey": "VDUAYQZMPUSRBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12ClF4N3OS/c1-28-19(26-18(27-28)17-13(21)6-3-7-14(17)22)16-9-8-15(30-16)11-4-2-5-12(10-11)29-20(23,24)25/h2-10H,1H3", "smiles": "Cn1nc(nc1c2ccc(s2)c3cccc(OC(F)(F)F)c3)c4c(F)cccc4Cl"}, {"compound_id": 3237580, "pref_name": "1-[3-(ALLYLOXY)-2-HYDROXYPROPYL]SEMICARBAZIDE", "inchikey": "QYOYLWSRBFQKOD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15N3O3/c1-2-3-13-5-6(11)4-9-10-7(8)12/h2,6,9,11H,1,3-5H2,(H3,8,10,12)", "smiles": "O=C(N)NNCC(O)COCC=C"}, {"compound_id": 3260481, "pref_name": "1-(2-AMINOETHYL)-2-(8-HEPTADECENYL)-2-IMIDAZOLINE", "inchikey": "DLIZJCBWTRNYKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H43N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23/h9-10H,2-8,11-21,23H2,1H3/b10-9+", "smiles": "CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCN"}, {"compound_id": 3452245, "pref_name": "(5-(4-(DIMETHYLAMINO)PHENYL)-3-(4-HYDROXY-3-METHYLPHENYL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "KZQIEWPVZOVVQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N4O2/c1-16-14-19(6-9-23(16)29)21-15-22(17-4-7-20(8-5-17)27(2)3)28(26-21)24(30)18-10-12-25-13-11-18/h4-15,22,26,29H,1-3H3", "smiles": "CN(C)c1ccc(cc1)C2C=C(NN2C(=O)c3ccncc3)c4ccc(O)c(C)c4"}, {"compound_id": 3196322, "pref_name": "GARDIMYCIN", "inchikey": "LAWKVNVCUPIOMG-HWWYPGLISA-N", "inchi": "InChI=1S/C81H132N20O23/c1-20-40(12)63(79(121)89-45(17)67(109)86-44(16)68(110)90-47(19)81(123)124)101-78(120)62(39(10)11)99-72(114)50(22-3)91-58(103)34-84-66(108)43(15)87-76(118)57(36-102)92-59(104)35-85-70(112)56(32-48-33-83-53-28-26-25-27-49(48)53)97-77(119)61(38(8)9)98-69(111)46(18)88-71(113)51(23-4)93-74(116)54(29-30-60(105)106)95-80(122)64(41(13)21-2)100-73(115)52(24-5)94-75(117)55(31-37(6)7)96-65(107)42(14)82/h25-28,33,37-47,50-52,54-57,61-64,83,102H,20-24,29-32,34-36,82H2,1-19H3,(H,84,108)(H,85,112)(H,86,109)(H,87,118)(H,88,113)(H,89,121)(H,90,110)(H,91,103)(H,92,104)(H,93,116)(H,94,117)(H,95,122)(H,96,107)(H,97,119)(H,98,111)(H,99,114)(H,100,115)(H,101,120)(H,105,106)(H,123,124)/t40-,41-,42+,43+,44-,45+,46+,47+,50+,51+,52+,54+,55-,56+,57+,61-,62-,63-,64-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CC)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(O)=O"}, {"compound_id": 3203082, "pref_name": "3,6-DIMETHYL-4-OCTYNE-3,6-DIOL", "inchikey": "NUYADIDKTLPDGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3", "smiles": "CCC(C)(O)C#CC(C)(O)CC"}, {"compound_id": 3206883, "pref_name": "8-HYDROXYBENTAZON", "inchikey": "WJJLUCLOKVGHGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O4S/c1-6(2)12-10(14)7-4-3-5-8(13)9(7)11-17(12,15)16/h3-6,11,13H,1-2H3", "smiles": "CC(C)N1C(=O)c2cccc(O)c2NS1(=O)=O"}, {"compound_id": 3211775, "pref_name": "3-DODECYLDIHYDROFURAN-2,5-DIONE", "inchikey": "YAXXOCZAXKLLCV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h14H,2-13H2,1H3", "smiles": "O=C1OC(=O)C(C1)CCCCCCCCCCCC"}, {"compound_id": 3256735, "pref_name": "ISOBUTYL 3-METHYL-2-BUTENOATE", "inchikey": "OORIYKITSHAVJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-7(2)5-9(10)11-6-8(3)4/h5,8H,6H2,1-4H3", "smiles": "CC(C)COC(=O)C=C(C)C"}, {"compound_id": 3448339, "pref_name": "2-MESITYL-6-METHOXYDIHYDROPYRAZOLO[1,2-A]PYRAZOLE-1,3(2H,5H)-DIONE", "inchikey": "HOFCFESXNBGEEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3/c1-9-5-10(2)13(11(3)6-9)14-15(19)17-7-12(21-4)8-18(17)16(14)20/h5-6,12,14H,7-8H2,1-4H3", "smiles": "COC1CN2N(C1)C(=O)C(C2=O)c3c(C)cc(C)cc3C"}, {"compound_id": 3446654, "pref_name": "N-(2,4-DIFLUOROPHENOXY)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "RKDZGOHSQBIUPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F5N3O3/c1-27-9-14(17(28)26-30-16-6-5-13(20)8-15(16)21)18(25-27)29-10-11-3-2-4-12(7-11)19(22,23)24/h2-9H,10H2,1H3,(H,26,28)", "smiles": "Cn1cc(C(=O)NOc2ccc(F)cc2F)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3193822, "pref_name": "MLS002608257", "inchikey": "WUBNJKMFYXGQDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O2/c21-19-17-13-7-8-14-18(17)20(22-19,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H", "smiles": "C1=CC=C(C=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC=CC=C4"}, {"compound_id": 3250612, "pref_name": "1,3,5-TRIAZINE-2,4(1H,3H)-DITHIONE, 6-AMINO-", "inchikey": "QQLZTRHXUSFZOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N4S2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)", "smiles": "Nc1nc(=S)[nH]c(=S)[nH]1"}, {"compound_id": 3197771, "pref_name": "(E)-ISOEUGENOL", "inchikey": "BJIOGJUNALELMI-ONEGZZNKSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+", "smiles": "COc1cc(C=CC)ccc1O"}, {"compound_id": 3437300, "pref_name": "2-CHLORO-8-METHYL-3-[3-(3-METHYLTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]QUINOLINE", "inchikey": "JXMMZEZMTMGITF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN3S/c1-10-4-3-5-12-8-13(18(19)20-16(10)12)14-9-15(22-21-14)17-11(2)6-7-23-17/h3-8,14,21H,9H2,1-2H3", "smiles": "Cc1ccsc1C2=NNC(C2)c3cc4cccc(C)c4nc3Cl"}, {"compound_id": 3441467, "pref_name": "1-(6-CHLORO-3-PYRIDINEMETHYL)-5-(1-ETHOXYCARBONYLMETHYL)-1,3,5-HEXAHYDROTRIAZINE-2-N-NITROIMINE", "inchikey": "SEISWJBURYOQJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClN6O4/c1-2-24-12(21)7-18-8-16-13(17-20(22)23)19(9-18)6-10-3-4-11(14)15-5-10/h3-5H,2,6-9H2,1H3,(H,16,17)", "smiles": "CCOC(=O)CN1CN\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1"}, {"compound_id": 3241449, "pref_name": "METABOLITE SYN 528702 OF DIMETHACHLOR", "inchikey": "ITBMGKAFDVZYSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO5S/c1-10-4-3-5-11(2)14(10)16(13(19)8-17)6-7-22-9-12(18)15(20)21/h3-5,12,17-18H,6-9H2,1-2H3,(H,20,21)", "smiles": "Cc1cccc(C)c1N(CCSCC(O)C(O)=O)C(=O)CO"}, {"compound_id": 3244804, "pref_name": "METHYL (9Z,12R)-12-(ACETYLOXY)OCTADEC-9-ENOATE", "inchikey": "CMOYPQWMTBSLJK-KAMYIIQDSA-N", "inchi": "InChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11-", "smiles": "CCCCCCC(CC=C/CCCCCCCC(=O)OC)OC(C)=O"}, {"compound_id": 3221966, "pref_name": "3,7-DIHYDRO-8-METHYL-1H-PURINE-2,6-DIONE", "inchikey": "RTAPDZBZLSXHQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O2/c1-2-7-3-4(8-2)9-6(12)10-5(3)11/h1H3,(H3,7,8,9,10,11,12)", "smiles": "Cc1nc2c([nH]1)c(=O)[nH]c(=O)[nH]2"}, {"compound_id": 3446594, "pref_name": "3,5-DICHLORO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)PYRIDIN-2-AMINE", "inchikey": "FJHMXGWJATXNEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl3F3N4O4/c13-4-1-6(14)11(19-3-4)20-9-7(21(23)24)2-5(12(16,17)18)8(15)10(9)22(25)26/h1-3H,(H,19,20)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(Cl)cc2Cl)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3210697, "pref_name": "THYMOLINDOPHENOL", "inchikey": "VMALKKWZDTZFCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO2/c1-10(2)14-9-15(11(3)8-16(14)19)17-12-4-6-13(18)7-5-12/h4-10,19H,1-3H3", "smiles": "CC(C)c1cc(N=C2C=CC(=O)C=C2)c(C)cc1O"}, {"compound_id": 3246683, "pref_name": "6-[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLOXAN-2-YL]OXY-14-ETHYL-12,13-DIHYDROXY-4-(5-HYDROXY-4-METHOXY-4,6-DIMETHYLOXAN-2-YL)OXY-7-METHOXY-5,7,9,11,13-PENTAMETHYL-3-[(3,4,5,6-TETRAHYDROXYOXAN-2-YL)OXYMETHYL]-OXACYCLOTETRADECANE-2,10-DIONE  (CLARITHROMYCIN MET 14 -921)", "inchikey": "WALHZAMDGYRHHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H75NO19/c1-15-26-44(10,64-41-32(50)30(48)31(49)34(62-41)38(53)54)35(51)21(4)28(46)19(2)17-43(9,57-14)37(63-40-29(47)25(45(11)12)16-20(3)58-40)22(5)33(23(6)39(55)60-26)61-27-18-42(8,56-13)36(52)24(7)59-27/h19-27,29-34,36-37,40-41,47-50,52H,15-18H2,1-14H3,(H,53,54)", "smiles": "O(C3OC(C)CC(C3O)N(C)C)C1C(CC(C)C(C(C)C(C(C(CC)OC(C(C)C(C1C)OC2OC(C)C(C(C2)(C)OC)O)=O)(C)OC4OC(C(O)=O)C(O)C(O)C4O)=O)=O)(C)OC"}, {"compound_id": 3222847, "pref_name": "HEXADECANE-1-SULPHONYL CHLORIDE", "inchikey": "YOSVFFVBSPQTTP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H33ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3", "smiles": "O=S(=O)(Cl)CCCCCCCCCCCCCCCC"}, {"compound_id": 3432360, "pref_name": "1-(3-(FURAN-2-YL)-4,5-DIHYDRO-5-(2-NITROPHENYL)PYRAZOL-1-YL)ETHANONE ", "inchikey": "YRXHXELSVNNTGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O4/c1-10(19)17-14(9-12(16-17)15-7-4-8-22-15)11-5-2-3-6-13(11)18(20)21/h2-8,14H,9H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccccc2[N+](=O)[O-])c3occc3"}, {"compound_id": 3224885, "pref_name": "DIHYDROXYINDOLINE", "inchikey": "VGSVNUGKHOVSPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2", "smiles": "Oc1cc2CCNc2cc1O"}, {"compound_id": 3237646, "pref_name": "2-ISOPROPYL-3,5-XYLENOL", "inchikey": "AXWIKVJVPDHROL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-7(2)11-9(4)5-8(3)6-10(11)12/h5-7,12H,1-4H3", "smiles": "CC(C)c1c(O)cc(C)cc1C"}, {"compound_id": 2320145, "pref_name": "RUTIN", "inchikey": "IKGXIBQEEMLURG-NVPNHPEKSA-N", "inchi": "InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1", "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3442227, "pref_name": "N-(4-CHLOROBENZYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "QQIVXVYXIHMVHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClF3N3/c1-12-9-17(14-3-2-4-15(10-14)19(21,22)23)18(26-25-12)24-11-13-5-7-16(20)8-6-13/h2-10H,11H2,1H3,(H,24,26)", "smiles": "Cc1cc(c(NCc2ccc(Cl)cc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3429225, "pref_name": "ISOCONESSIMINE", "inchikey": "UBWOPONWVXRTKE-ALCLCTQTSA-N", "inchi": "InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1", "smiles": "CN[C@H]1CC[C@]2(C)[C@H]3CC[C@]45CN(C)[C@@H](C)[C@H]4CC[C@H]5[C@@H]3CC=C2C1"}, {"compound_id": 3453225, "pref_name": "5-ACETYLMETHYL-FURFURAL", "inchikey": "GHAQQMYANSLWPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-6(10)4-7-2-3-8(5-9)11-7/h2-3,5H,4H2,1H3", "smiles": "CC(=O)Cc1oc(C=O)cc1"}, {"compound_id": 3452578, "pref_name": "N-PROPYL-6-ETHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "ADLFXXJIIARCLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N5/c1-3-10-17-15-13-11-18-21(12-8-6-5-7-9-12)16(13)20-14(4-2)19-15/h5-9,11H,3-4,10H2,1-2H3,(H,17,19,20)", "smiles": "CCCNc1nc(CC)nc2c1cnn2c3ccccc3"}, {"compound_id": 3427419, "pref_name": "(2-{3-BUTYL-5-OXO-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL}-1-PHENYL-ETHOXY)-ACETIC ACID ETHYL ESTER ", "inchikey": "HQGRCVAXUMMAKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H35N7O4/c1-3-5-15-29-35-39(21-28(25-11-7-6-8-12-25)43-22-30(40)42-4-2)32(41)38(29)20-23-16-18-24(19-17-23)26-13-9-10-14-27(26)31-33-36-37-34-31/h6-14,16-19,28H,3-5,15,20-22H2,1-2H3,(H,33,34,36,37)", "smiles": "CCCCC1=NN(CC(OCC(=O)OCC)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3225285, "pref_name": "9-BROMO-6\u00df-FLUORO-11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "KYISBKWLCVBYCW-CYBFZDFUSA-N", "inchi": "InChI=1/C25H30BrFO7/c1-13(28)33-12-21(32)24(34-14(2)29)8-6-16-17-10-19(27)18-9-15(30)5-7-22(18,3)25(17,26)20(31)11-23(16,24)4/h5,7,9,16-17,19-20,31H,6,8,10-12H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CCC(OC(=O)C)(C(=O)COC(=O)C)C4(C)CC(O)C32Br)C"}, {"compound_id": 3214064, "pref_name": "DINOTERB ACETATE [ISO]", "inchikey": "BMJYKXALMDAIEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O6/c1-7(15)20-11-9(12(2,3)4)5-8(13(16)17)6-10(11)14(18)19/h5-6H,1-4H3", "smiles": "CC(=O)Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 2319836, "pref_name": "RUBIDIUM RB-82", "inchikey": "IGLNJRXAVVLDKE-OIOBTWANSA-N", "inchi": "InChI=1S/Rb/i1-3", "smiles": "[82Rb]"}, {"compound_id": 3238910, "pref_name": "N,N-DIMETHYL-METHANAMINE-N-OXIDE", "inchikey": "UYPYRKYUKCHHIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3", "smiles": "C[N+](C)(C)[O-]"}, {"compound_id": 3247372, "pref_name": "2-METHYLANTHRACENE", "inchikey": "GYMFBYTZOGMSQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11/h2-10H,1H3", "smiles": "Cc1ccc2cc3ccccc3cc2c1"}, {"compound_id": 2320245, "pref_name": "ELUBRIXIN TOSYLATE", "inchikey": "CJAUWWGOABMMJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17Cl2FN4O4S.C7H8O3S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,21,25H,6-9H2,(H2,22,23,26);2-5H,1H3,(H,8,9,10)", "smiles": "Cc1ccc(S(=O)(=O)O)cc1.O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl"}, {"compound_id": 3251591, "pref_name": "5,6-DIBROMOCHOLESTAN-3\u00df-OL", "inchikey": "CEQDUQUVPZBDDR-XXGHXXDPSA-N", "inchi": "InChI=1/C27H46Br2O/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(28)27(29)16-19(30)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,30H,6-16H2,1-5H3", "smiles": "BrC1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C4(C)CCC(O)CC14Br"}, {"compound_id": 3210497, "pref_name": "DIMETHYL PHOSPHITE", "inchikey": "DLQDGVZAEYZNTG-UHFFFAOYSA-N", "smiles": "COP(O)OC"}, {"compound_id": 2323702, "pref_name": "SERDEXMETHYLPHENIDATE", "inchikey": "UBZPNQRBUOBBLN-PWRODBHTSA-O", "inchi": "InChI=1S/C25H29N3O8/c1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-28(20)25(34)36-16-27-12-7-10-18(14-27)22(30)26-19(15-29)23(31)32/h2-4,7-10,12,14,19-21,29H,5-6,11,13,15-16H2,1H3,(H-,26,30,31,32)/p+1/t19-,20+,21+/m0/s1", "smiles": "COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1"}, {"compound_id": 3441260, "pref_name": "2-(4-BROMO-2-FLUORO-5-HYDROXYPHENYL)-3-HYDROXY-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "ASVRSEQQMKRINU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13BrFNO3/c15-9-5-10(16)11(6-12(9)18)17-13(19)7-3-1-2-4-8(7)14(17)20/h5-6,13,18-19H,1-4H2", "smiles": "OC1N(C(=O)C2=C1CCCC2)c3cc(O)c(Br)cc3F"}, {"compound_id": 3257186, "pref_name": "(PHENYLMETHOXY)ACETALDEHYDE", "inchikey": "NFNOAHXEQXMCGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-6H,7-8H2", "smiles": "O=CCOCc1ccccc1"}, {"compound_id": 3242387, "pref_name": "2-AMINO-4-(TRIFLUOROMETHYL)BENZAMIDE", "inchikey": "OUHZMLIWMQFCIR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7F3N2O/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,12H2,(H2,13,14)", "smiles": "O=C(N)C1=CC=C(C=C1N)C(F)(F)F"}, {"compound_id": 3458678, "pref_name": "N-(1,3-DIOXOISOINDOLIN-2-YL)-2-(6-IODO-2-(THIOPHEN-2-YL)QUINAZOLIN-4-YLOXY)ACETAMIDE", "inchikey": "OWVSDHMLAUXKMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13IN4O4S/c23-12-7-8-16-15(10-12)20(25-19(24-16)17-6-3-9-32-17)31-11-18(28)26-27-21(29)13-4-1-2-5-14(13)22(27)30/h1-10H,11H2,(H,26,28)", "smiles": "Ic1ccc2nc(nc(OCC(=O)NN3C(=O)c4ccccc4C3=O)c2c1)c5cccs5"}, {"compound_id": 3259468, "pref_name": "1,3,3-TRIMETHYL-1-PHENYLINDAN-5-OL", "inchikey": "XCRNADHTKBRCAN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20O/c1-17(2)12-18(3,13-7-5-4-6-8-13)15-10-9-14(19)11-16(15)17/h4-11,19H,12H2,1-3H3", "smiles": "OC1=CC=C2C(=C1)C(C)(C)CC2(C=3C=CC=CC3)C"}, {"compound_id": 3198230, "pref_name": "TOBUTEROL", "inchikey": "GYJSIOWQEUTITA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-23-14-22(25(30)17-29-28(3,4)5)15-24(16-23)34-27(32)21-12-8-19(2)9-13-21/h6-16,25,29-30H,17H2,1-5H3", "smiles": "Cc1ccc(cc1)C(=O)Oc2cc(OC(=O)c3ccc(C)cc3)cc(c2)C(O)CNC(C)(C)C"}, {"compound_id": 3198778, "pref_name": "1-CHLOROBUTANE", "inchikey": "VFWCMGCRMGJXDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3", "smiles": "CCCCCl"}, {"compound_id": 3434508, "pref_name": "2BETA-(2-NITROETHOXY)CLOVAN-9ALPHA-OL", "inchikey": "JDMGPKGPWLQWMW-AUOOEQCUSA-N", "inchi": "InChI=1S/C17H29NO4/c1-15(2)10-14(22-9-8-18(20)21)17-7-5-13(19)16(3,11-17)6-4-12(15)17/h12-14,19H,4-11H2,1-3H3/t12-,13+,14-,16-,17-/m0/s1", "smiles": "CC1(C)C[C@H](OCC[N+](=O)[O-])[C@]23CC[C@@H](O)[C@@](C)(CC[C@@H]12)C3"}, {"compound_id": 3257790, "pref_name": "1-[3-(4-FLUOROPHENOXY)PROPYL]-3-METHOXYPIPERIDIN-4-ONE", "inchikey": "HEVIJEFDFFKZPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20FNO3/c1-19-15-11-17(9-7-14(15)18)8-2-10-20-13-5-3-12(16)4-6-13/h3-6,15H,2,7-11H2,1H3", "smiles": "COC1CN(CCCOc2ccc(F)cc2)CCC1=O"}, {"compound_id": 3207911, "pref_name": "2,3-DICHLOROQUINOXALINE", "inchikey": "SPSSDDOTEZKOOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2N2/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H", "smiles": "Clc1c(Cl)nc2ccccc2n1"}, {"compound_id": 3432030, "pref_name": "6-HYDROXY-2,2-DIMETHYL-2,3-DIHYDROBENZOPYRAN-4-ONE ", "inchikey": "UAXWPLCLDSMHRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11/h3-5,12H,6H2,1-2H3", "smiles": "CC1(C)CC(=O)c2cc(O)ccc2O1"}, {"compound_id": 3221425, "pref_name": "2-METHOXY-4-PROPYLCYCLOHEXYL ACETATE", "inchikey": "DCHIIKAIQRAGHB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h10-12H,4-8H2,1-3H3", "smiles": "O=C(OC1CCC(CCC)CC1OC)C"}, {"compound_id": 3212766, "pref_name": "C13 ALCOHOL, 6 EO, 6 PO", "inchikey": "FDJDVFOSTIBGPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H88O13/c1-8-9-10-11-12-13-14-15-16-17-18-20-50-32-38(2)52-34-40(4)54-36-42(6)56-37-43(7)55-35-41(5)53-33-39(3)51-31-30-49-29-28-48-27-26-47-25-24-46-23-22-45-21-19-44/h38-44H,8-37H2,1-7H3", "smiles": "CCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3454199, "pref_name": "1-(3-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHYLAMINO)-2-OXOETHYL ACETATE", "inchikey": "PDOYKASVGMYYGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO4/c1-13-8-9-14(2)18(10-13)24-12-16-6-5-7-17(11-16)19(20(23)21-4)25-15(3)22/h5-11,19H,12H2,1-4H3,(H,21,23)", "smiles": "CNC(=O)C(OC(=O)C)c1cccc(COc2cc(C)ccc2C)c1"}, {"compound_id": 3215569, "pref_name": "TIBENELAST", "inchikey": "PDUXMHXBBXXJFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O4S/c1-3-16-9-5-8-6-12(13(14)15)18-11(8)7-10(9)17-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)", "smiles": "CCOc1cc2sc(cc2cc1OCC)C(O)=O"}, {"compound_id": 3256029, "pref_name": "5-BUTYL-5-ETHYLDIHYDROFURAN-2(3H)-ONE", "inchikey": "KPODJTXDIIOWSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-5-7-10(4-2)8-6-9(11)12-10/h3-8H2,1-2H3", "smiles": "CCCCC1(CC)CCC(=O)O1"}, {"compound_id": 3457666, "pref_name": "2-ACETAMIDO-N-(1,2-DIHYDRO-1,2-DIOXONAPHTHALEN-4-YL)ACETAMIDE", "inchikey": "IAXGACARVSNALQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O4/c1-8(17)15-7-13(19)16-11-6-12(18)14(20)10-5-3-2-4-9(10)11/h2-6H,7H2,1H3,(H,15,17)(H,16,19)", "smiles": "CC(=O)NCC(=O)NC1=CC(=O)C(=O)c2ccccc12"}, {"compound_id": 3428242, "pref_name": "CINNAMIC ALCOHOL", "inchikey": "OOCCDEMITAIZTP-QPJJXVBHSA-N", "inchi": "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+", "smiles": "OC\\C=C\\c1ccccc1"}, {"compound_id": 3256758, "pref_name": "NIMETAZEPAM", "inchikey": "GWUSZQUVEVMBPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3", "smiles": "CN1c2ccc(cc2C(=NCC1=O)c1ccccc1)N(=O)=O"}, {"compound_id": 3123080, "pref_name": "GOLCADOMIDE", "inchikey": "NZYDBVQXOGPDDU-QHCPKHFHSA-N", "inchi": "InChI=1S/C28H30FN5O5/c29-21-12-17(14-32-15-19(16-32)33-8-10-39-11-9-33)4-5-18(21)13-30-22-3-1-2-20-25(22)28(38)34(27(20)37)23-6-7-24(35)31-26(23)36/h1-5,12,19,23,30H,6-11,13-16H2,(H,31,35,36)/t23-/m0/s1", "smiles": "O=C1CC[C@H](N2C(=O)c3cccc(NCc4ccc(CN5CC(N6CCOCC6)C5)cc4F)c3C2=O)C(=O)N1"}, {"compound_id": 3245552, "pref_name": "PHOSPHONIC ACID, TETRADECYL-", "inchikey": "BVQJQTMSTANITJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H31O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17/h2-14H2,1H3,(H2,15,16,17)", "smiles": "CCCCCCCCCCCCCCP(=O)(O)O"}, {"compound_id": 3260164, "pref_name": "PHOSPHONIC ACID", "inchikey": "ABLZXFCXXLZCGV-UHFFFAOYSA-N", "inchi": "InChI=1/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)", "smiles": "OP(=O)O"}, {"compound_id": 3234145, "pref_name": "N-CHLOROSUCCINIMIDE", "inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4ClNO2/c5-6-3(7)1-2-4(6)8/h1-2H2", "smiles": "ClN1C(=O)CCC1=O"}, {"compound_id": 3207347, "pref_name": "PERFLUORO-2-PENTENE", "inchikey": "VVMQLAKDFBLCHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F10/c6-1(2(7)4(10,11)12)3(8,9)5(13,14)15/b2-1-", "smiles": "FC(=C(F)C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3449509, "pref_name": "4-(4-CHLOROPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "XENVILFVOZKXQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClF2NO/c16-10-6-4-9(5-7-10)13-8-20-15(19-13)14-11(17)2-1-3-12(14)18/h1-7,13H,8H2", "smiles": "Fc1cccc(F)c1C2=NC(CO2)c3ccc(Cl)cc3"}, {"compound_id": 3220377, "pref_name": "RYANODINE", "inchikey": "JJSYXNQGLHBRRK-SFEDZAPPSA-N", "inchi": "InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C"}, {"compound_id": 3447229, "pref_name": "(+/-)-1-DIMETHYLAMINO-2-NITRO-1-{((TETRAHYDRO-3-FURYL)METHYL)AMINO}ETHYLENE", "inchikey": "ABKFZBFPGVYBRV-TWGQIWQCSA-N", "inchi": "InChI=1S/C9H17N3O3/c1-11(2)9(6-12(13)14)10-5-8-3-4-15-7-8/h6,8,10H,3-5,7H2,1-2H3/b9-6-", "smiles": "CN(C)\\C(=C/[N+](=O)[O-])\\NCC1CCOC1"}, {"compound_id": 3214559, "pref_name": "CYCLOPROPANECARBOXYLIC ACID, 2,2-DIMETHYL-3-(2-METHYL-1-PROPENYL)-, 2-METHYL-4-OXO-(2-PROPENYL)-2-CYCLOPENTEN-1-YL ESTER, (1.ALPHA.(S*),3.BETA.)-(.+-).-", "inchikey": "ZCVAOQKBXKSDMS-USXIJHARSA-N", "inchi": "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m0/s1", "smiles": "CC(C)=C[C@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C"}, {"compound_id": 3193030, "pref_name": "5'-DEOXY-5'-IODOURIDINE", "inchikey": "NEMNIUYGXIQPPK-XVFCMESISA-N", "inchi": "InChI=1S/C9H11IN2O5/c10-3-4-6(14)7(15)8(17-4)12-2-1-5(13)11-9(12)16/h1-2,4,6-8,14-15H,3H2,(H,11,13,16)/t4-,6-,7-,8-/m0/s1", "smiles": "O[C@@H]1[C@H](O)[C@H](O[C@H]1CI)n1ccc(=O)[nH]c1=O"}, {"compound_id": 3228447, "pref_name": "GLYCINE, N-[(2-AZIDO-1H-BENZIMIDAZOL-1-YL)CARBONYL]-, BUTYL ESTER", "inchikey": "APKWSFXQFSKMEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N6O3/c1-2-3-8-23-12(21)9-16-14(22)20-11-7-5-4-6-10(11)17-13(20)18-19-15/h4-7H,2-3,8-9H2,1H3,(H,16,22)", "smiles": "CCCCOC(=O)CNC(=O)n1c(N=[N+]=[N-])nc2c1cccc2"}, {"compound_id": 3249850, "pref_name": "BOTIACRINE", "inchikey": "QXRUCDDVUMKOPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2OS/c1-20(2)15-9-5-7-11-17(15)22(18-12-8-6-10-16(18)20)19(23)24-14-13-21(3)4/h5-12H,13-14H2,1-4H3", "smiles": "CN(C)CCSC(=O)N1c2ccccc2C(C)(C)c3ccccc13"}, {"compound_id": 3455011, "pref_name": "8-(2,4-DIMETHYL-6-PROPYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "HGMFNYRQWORXLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O3/c1-4-5-14-11-12(2)10-13(3)15(14)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,16H,4-9H2,1-3H3", "smiles": "CCCc1cc(C)cc(C)c1C2C(=O)N3CCOCCN3C2=O"}, {"compound_id": 3237231, "pref_name": "4-(4-METHYLPENTYL)CYCLOHEXANECARBALDEHYDE", "inchikey": "IFDRPWDMFYPZLB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h10-13H,3-9H2,1-2H3", "smiles": "O=CC1CCC(CCCC(C)C)CC1"}, {"compound_id": 3241542, "pref_name": "ISODECYL SALICYLATE", "inchikey": "PJTNSWOJMXNNFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O3/c1-14(2)10-6-4-3-5-9-13-20-17(19)15-11-7-8-12-16(15)18/h7-8,11-12,14,18H,3-6,9-10,13H2,1-2H3", "smiles": "CC(C)CCCCCCCOC(=O)c1ccccc1O"}, {"compound_id": 3226246, "pref_name": "OCTYL STEARATE", "inchikey": "IIGMITQLXAGZTL-UHFFFAOYSA-N", "inchi": "InChI=1/C26H52O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h3-25H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC"}, {"compound_id": 3192973, "pref_name": "ETHYL 1-ACETYLPIPERIDINE-4-CARBOXYLATE", "inchikey": "SAIQQCUEISMNQC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17NO3/c1-3-14-10(13)9-4-6-11(7-5-9)8(2)12/h9H,3-7H2,1-2H3", "smiles": "O=C(N1CCC(C(=O)OCC)CC1)C"}, {"compound_id": 3254082, "pref_name": "BENZENEMETHANAMINE, 3-CHLORO-4-METHYL-", "inchikey": "MXIGALIASISPNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,5,10H2,1H3", "smiles": "Cc1ccc(CN)cc1Cl"}, {"compound_id": 3208444, "pref_name": "(\u00b1)-A-AMINO-1H-PYRAZOLE-1-PROPIONIC ACID", "inchikey": "PIGOPELHGLPKLL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)", "smiles": "O=C(O)C(N)CN1N=CC=C1"}, {"compound_id": 3198503, "pref_name": "NAPHTHO(1,2-K)FLUORANTHENE", "inchikey": "TUNJIKOIQLBFSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-8-18-15(5-1)11-12-17-13-22-19-9-3-6-16-7-4-10-20(24(16)19)23(22)14-21(17)18/h1-14H", "smiles": "C1=CC=C2C(C=CC3=CC4=C(C=C23)C2=CC=CC3=C2C4=CC=C3)=C1"}, {"compound_id": 3460942, "pref_name": "(E)-METHYL 2-(2-(((2-(ISOPROPYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YL)OXY)METHYL)PHENYL)-3-METHOXYACRYLATE ", "inchikey": "UFNGEVHTEGERHQ-RVDMUPIBSA-N", "inchi": "InChI=1S/C20H22F3N3O4/c1-12(2)24-19-25-16(20(21,22)23)9-17(26-19)30-10-13-7-5-6-8-14(13)15(11-28-3)18(27)29-4/h5-9,11-12H,10H2,1-4H3,(H,24,25,26)/b15-11+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(NC(C)C)n2)C(F)(F)F"}, {"compound_id": 3441237, "pref_name": "ETHYL 5-(3-BENZYLTHIOUREIDO)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "BJFPDTIQSXBKEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O2S/c1-2-20-13(19)11-9-16-18-12(11)17-14(21)15-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H3,15,16,17,18,21)", "smiles": "CCOC(=O)c1cn[nH]c1NC(=S)NCc2ccccc2"}, {"compound_id": 3444609, "pref_name": "(+/-)1-(2-(2,6-DIBROMOPHENOXY)PROPYL)-4-METHYLPIPERAZINE DIOXALATE", "inchikey": "OYUYXHKLPGIKKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20Br2N2O.C2H2O4/c1-11(10-18-8-6-17(2)7-9-18)19-14-12(15)4-3-5-13(14)16;3-1(4)2(5)6/h3-5,11H,6-10H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CC(CN1CCN(C)CC1)Oc2c(Br)cccc2Br.OC(=O)C(=O)O"}, {"compound_id": 3435446, "pref_name": "N-(4-BROMO-2-(2-(2-CHLOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "DRXBQFFENFZXNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25BrClN3O2/c1-13-9-15(22)10-16(19(13)25-18(27)11-21(2,3)4)20(28)26-24-12-14-7-5-6-8-17(14)23/h5-10,24H,11-12H2,1-4H3,(H,25,27)(H,26,28)", "smiles": "Cc1cc(Br)cc(C(=O)NNCc2ccccc2Cl)c1NC(=O)CC(C)(C)C"}, {"compound_id": 3432224, "pref_name": "N-ISOPROPYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE ", "inchikey": "LKVKVGFFQMECQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5/c1-10(2)18-13-12-8-17-19(14(12)16-9-15-13)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,15,16,18)", "smiles": "CC(C)Nc1ncnc2c1cnn2c3ccccc3"}, {"compound_id": 3254016, "pref_name": "2-ACETYL-1,2,3,4-TETRAHYDRO-6-[2-HYDROXY-3-[(1-METHYLETHYL)AMINO]PROPOXY]-7-METHOXYISOQUINOLINE", "inchikey": "BMVPUDSSHJZURY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28N2O4/c1-12(2)19-9-16(22)11-24-18-7-14-5-6-20(13(3)21)10-15(14)8-17(18)23-4/h7-8,12,16,19,22H,5-6,9-11H2,1-4H3", "smiles": "O=C(N1CC2=CC(OC)=C(OCC(O)CNC(C)C)C=C2CC1)C"}, {"compound_id": 3213914, "pref_name": "4-(4,8-DIMETHYLNONA-3,7-DIENYL)PYRIDINE", "inchikey": "OVJCOXQJBRJIRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N/c1-14(2)6-4-7-15(3)8-5-9-16-10-12-17-13-11-16/h6,8,10-13H,4-5,7,9H2,1-3H3", "smiles": "CC(C)=CCC/C(C)=C/CCc1ccncc1"}, {"compound_id": 2123027, "pref_name": "ANISINDIONE", "inchikey": "XRCFXMGQEVUZFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3", "smiles": "COc1ccc(C2C(=O)c3ccccc3C2=O)cc1"}, {"compound_id": 3445088, "pref_name": "METHYL 1-PHENYLETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "FGPKQOPCKYZOLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25ClN2O4S/c1-15-22(26(31)33-4)24(21-14-35-25(30-21)19-10-12-20(28)13-11-19)23(16(2)29-15)27(32)34-17(3)18-8-6-5-7-9-18/h5-14,17,24,29H,1-4H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC(C)c4ccccc4)C"}, {"compound_id": 3236882, "pref_name": "METHYL DL-METHIONATE", "inchikey": "UIHPNZDZCOEZEN-YFKPBYRVSA-N", "inchi": "InChI=1/C6H13NO2S/c1-9-6(8)5(7)3-4-10-2/h5H,3-4,7H2,1-2H3", "smiles": "COC(=O)[C@@H](N)CCSC"}, {"compound_id": 3454687, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((2-(PROP-2-YNYLOXY)PHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "FUVBAXLEGMXWEK-ZBJSNUHESA-N", "inchi": "InChI=1S/C20H20N2O4/c1-4-13-25-17-11-7-8-12-18(17)26-14-15-9-5-6-10-16(15)19(22-24-3)20(23)21-2/h1,5-12H,13-14H2,2-3H3,(H,21,23)/b22-19+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccccc2OCC#C"}, {"compound_id": 3220347, "pref_name": "NEOMYCIN PALMITATE", "inchikey": "RZXTUCFALKTJJO-WQDIDPJDSA-N", "inchi": "InChI=1S/C23H46N6O13.C16H32O2/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-23,30-36H,1-4,24-29H2;2-15H2,1H3,(H,17,18)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1", "smiles": "CCCCCCCCCCCCCCCC(O)=O.NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O"}, {"compound_id": 3442350, "pref_name": "2,2,2-TRICHLORO-1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(4-CHLORO-3-METHYLPHENOXY)ACETATE", "inchikey": "BZXGPNSGLAYZBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl4O6P/c1-8-6-9(4-5-10(8)14)22-7-11(18)23-12(13(15,16)17)24(19,20-2)21-3/h4-6,12H,7H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)c(C)c1)C(Cl)(Cl)Cl"}, {"compound_id": 3431158, "pref_name": "SKIMMIN", "inchikey": "VPAOSFFTKWUGAD-TVKJYDDYSA-N", "inchi": "InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2ccc3C=CC(=O)Oc3c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3244733, "pref_name": "PINADOLINE", "inchikey": "OUNSOXPSCMCFHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19Cl2N3O3/c20-10-4-3-7-18(25)22-23-19(26)24-12-13-5-1-2-6-16(13)27-17-9-8-14(21)11-15(17)24/h1-2,5-6,8-9,11H,3-4,7,10,12H2,(H,22,25)(H,23,26)", "smiles": "ClCCCCC(=O)NNC(=O)N1Cc2ccccc2Oc3ccc(Cl)cc13"}, {"compound_id": 3196563, "pref_name": "1-(4-FLUOROBENZYL)PIPERAZINE", "inchikey": "OOSZCNKVJAVHJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15FN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2", "smiles": "C1CN(CCN1)CC2=CC=C(C=C2)F"}, {"compound_id": 3452258, "pref_name": "1-(2-((6,8-DIFLUOROQUINOLIN-4-YL)AMINO)ETHYL)-3-(5-FLUORO-2-METHYLPHENYL)UREA", "inchikey": "GEWDCJZXSGAZTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F3N4O/c1-11-2-3-12(20)10-17(11)26-19(27)25-7-6-23-16-4-5-24-18-14(16)8-13(21)9-15(18)22/h2-5,8-10H,6-7H2,1H3,(H,23,24)(H2,25,26,27)", "smiles": "Cc1ccc(F)cc1NC(=O)NCCNc2ccnc3c(F)cc(F)cc23"}, {"compound_id": 3242230, "pref_name": "2-(3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPYL)-6-METHOXY-1H-BENZ(DE)ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "XRVZSZJURDQLRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O3/c1-20(2,11-21(3)4)12-22-18(23)14-8-6-7-13-16(25-5)10-9-15(17(13)14)19(22)24/h6-10H,11-12H2,1-5H3", "smiles": "COc1c2cccc3c(=O)n(CC(C)(C)CN(C)C)c(=O)c(cc1)c23"}, {"compound_id": 3194775, "pref_name": "CIS-6-(2-ACETYLVINYLTHIO)PURINE", "inchikey": "UTZQOKLQPPYAKV-IHWYPQMZSA-N", "inchi": "InChI=1S/C9H8N4OS/c1-6(14)2-3-15-9-7-8(11-4-10-7)12-5-13-9/h2-5H,1H3,(H,10,11,12,13)/b3-2-", "smiles": "CC(=O)/C=CSc1c2c([nH]cn2)ncn1"}, {"compound_id": 3203210, "pref_name": "DISODIUM 2,5-DICHLORO-4-[4-[[5-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDYL)AMINO]-2-SULPHONATOPHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "WMBXJBZJIQZZKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12Cl3F2N7O7S2/c1-7-16(19(33)32(31-7)12-5-10(22)14(6-9(12)21)41(37,38)39)30-29-11-4-8(2-3-13(11)40(34,35)36)26-18-15(23)17(24)27-20(25)28-18/h2-6,16H,1H3,(H,26,27,28)(H,34,35,36)(H,37,38,39)", "smiles": "[Na+].[Na+].CC1=NN(C(=O)C1N=Nc2cc(Nc3nc(F)nc(F)c3Cl)ccc2[S]([O-])(=O)=O)c4cc(Cl)c(cc4Cl)[S]([O-])(=O)=O"}, {"compound_id": 3429333, "pref_name": "2-(4-(BIPHENYL-2-YLMETHOXY)-2-(TRIFLUOROMETHYL)PHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "WKBJPSSQTDQRLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H29F3N2O3/c35-34(36,37)29-20-26(42-21-24-11-7-8-14-27(24)22-9-3-1-4-10-22)16-17-28(29)32-38-30-19-23(33(40)41)15-18-31(30)39(32)25-12-5-2-6-13-25/h1,3-4,7-11,14-20,25H,2,5-6,12-13,21H2,(H,40,41)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4ccccc4c5ccccc5)cc3C(F)(F)F)n2C6CCCCC6"}, {"compound_id": 3234962, "pref_name": "PERFLUORO-1,4-DIIODOBUTANE", "inchikey": "JILAKKYYZPDQBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F8I2/c5-1(6,3(9,10)13)2(7,8)4(11,12)14", "smiles": "FC(C(C(F)(F)I)(F)F)(C(F)(F)I)F"}, {"compound_id": 3205271, "pref_name": "[GLY1,D-ASP3,ADMADDA5]MC-LHAR", "inchikey": "OGIULMWAEYWUMA-CFKDJMJKSA-N", "inchi": "InChI=1S/C49H72N10O13/c1-27(2)22-37-46(67)58-38(48(70)71)25-40(61)54-35(16-12-13-21-52-49(50)51)45(66)56-34(18-17-28(3)23-29(4)39(72-32(7)60)24-33-14-10-9-11-15-33)30(5)43(64)57-36(47(68)69)19-20-42(63)59(8)31(6)44(65)53-26-41(62)55-37/h9-11,14-15,17-18,23,27,29-30,34-39H,6,12-13,16,19-22,24-26H2,1-5,7-8H3,(H,53,65)(H,54,61)(H,55,62)(H,56,66)(H,57,64)(H,58,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,28-23+/t29-,30-,34-,35-,36+,37-,38+,39-/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O"}, {"compound_id": 3226429, "pref_name": "4-AMINOPYRIDINE", "inchikey": "NUKYPUAOHBNCPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)", "smiles": "Nc1ccncc1"}, {"compound_id": 3221144, "pref_name": "CIS-13-EICOSENOIC ACID", "inchikey": "URXZXNYJPAJJOQ-FPLPWBNLSA-N", "smiles": "CCCCCC/C=CCCCCCCCCCCCC(O)=O"}, {"compound_id": 3213356, "pref_name": "MEPRONIL", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)", "smiles": "CC(C)Oc1cccc(NC(=O)c2ccccc2C)c1"}, {"compound_id": 3455297, "pref_name": "2-(CHLOROMETHYL)-1-METHYL-5-NITRO-1H-BENZO[D]IMIDAZOLE", "inchikey": "CHNOXQSJGAMOSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN3O2/c1-12-8-3-2-6(13(14)15)4-7(8)11-9(12)5-10/h2-4H,5H2,1H3", "smiles": "Cn1c(CCl)nc2cc(ccc12)[N+](=O)[O-]"}, {"compound_id": 3238156, "pref_name": "(2R,3R,4S,5R)-2-(ACETOXYMETHYL)-6-OXOTETRAHYDRO-2H-PYRAN-3,4,5-TRIYL TRIACETATE", "inchikey": "BWFISYIJSZXAOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O10/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-13H,5H2,1-4H3", "smiles": "CC(=O)OCC1OC(=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O"}, {"compound_id": 3221955, "pref_name": "N-(ISOBUTOXYMETHYL)ACRYLAMIDE", "inchikey": "KCTMTGOHHMRJHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO2/c1-4-8(10)9-6-11-5-7(2)3/h4,7H,1,5-6H2,2-3H3,(H,9,10)", "smiles": "CC(C)COCNC(=O)C=C"}, {"compound_id": 3435638, "pref_name": "2-AMINO-4-(3-METHYLTHIOPHEN-2-YL)-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA[B]PYRIDINE-3-CARBONITRILE", "inchikey": "IPVHOLRNCPIJMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3S/c1-10-7-8-20-15(10)14-11-5-3-2-4-6-13(11)19-16(18)12(14)9-17/h7-8H,2-6H2,1H3,(H2,18,19)", "smiles": "Cc1ccsc1c2c3CCCCCc3nc(N)c2C#N"}, {"compound_id": 3247616, "pref_name": "1,3,2-DIOXAPHOSPHOLANE, 2-CHLORO-", "inchikey": "OLSFRDLMFAOSIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4ClO2P/c3-6-4-1-2-5-6/h1-2H2", "smiles": "ClP1OCCO1"}, {"compound_id": 3247839, "pref_name": "DISODIUM 6-ACETAMIDO-4-HYDROXY-3-[(3-PHOSPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "MVYLRSKJYDGUAY-UHFFFAOYSA-K", "inchi": "InChI=1/C18H16N3O8PS.2Na/c1-10(22)19-12-6-5-11-7-16(31(27,28)29)17(18(23)15(11)9-12)21-20-13-3-2-4-14(8-13)30(24,25)26;;/h2-9,23H,1H3,(H,19,22)(H2,24,25,26)(H,27,28,29);;/q;2*+1/p-3", "smiles": "[Na+].[Na+].O=P([O-])([O-])c3cc(N=Nc2c(cc1ccc(NC(C)=O)cc1c2O)S([O-])(=O)=O)ccc3"}, {"compound_id": 3216085, "pref_name": "BARBITURIC ACID, 5-BUTYL-1,3-DIMETHYL-", "inchikey": "PAAOBODHLHVLMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O3/c1-4-5-6-7-8(13)11(2)10(15)12(3)9(7)14/h7H,4-6H2,1-3H3", "smiles": "CCCCC1C(=O)N(C)C(=O)N(C)C1=O"}, {"compound_id": 3460261, "pref_name": "6-(2-(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)ETHYL)QUINOXALINE-2,3(1H,4H)-DIONE", "inchikey": "OPQCVWLIKQKWEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21F3N4O2/c22-21(23,24)15-2-1-3-16(13-15)28-10-8-27(9-11-28)7-6-14-4-5-17-18(12-14)26-20(30)19(29)25-17/h1-5,12-13H,6-11H2,(H,25,29)(H,26,30)", "smiles": "FC(F)(F)c1cccc(c1)N2CCN(CCc3ccc4NC(=O)C(=O)Nc4c3)CC2"}, {"compound_id": 3439856, "pref_name": "4-(1-NAPHTHYL)-5-PHENYL-2-[4-(PERHYDROAZEPINO)-2-BUTYNYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "WMDMLFAJTMXHMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N4O/c33-28-31(22-11-10-21-30-19-8-1-2-9-20-30)29-27(24-14-4-3-5-15-24)32(28)26-18-12-16-23-13-6-7-17-25(23)26/h3-7,12-18H,1-2,8-9,19-22H2", "smiles": "O=C1N(CC#CCN2CCCCCC2)N=C(N1c3cccc4ccccc34)c5ccccc5"}, {"compound_id": 3434462, "pref_name": "(Z)-2-CHLORO-5-((2-(1-NITRO-2-(THIOPHEN-2-YL)VINYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)PYRIDINE HYDROCHLORIC ACID SALT", "inchikey": "HHAPNVOVCDNNAI-MGAWDJABSA-N", "inchi": "InChI=1S/C15H13ClN4O2S.ClH/c16-14-4-3-11(9-18-14)10-19-6-5-17-15(19)13(20(21)22)8-12-2-1-7-23-12;/h1-4,7-9H,5-6,10H2;1H/b13-8-;", "smiles": "Cl.[O-][N+](=O)\\C(=C/c1cccs1)\\C2=NCCN2Cc3ccc(Cl)nc3"}, {"compound_id": 3430715, "pref_name": "7-(1,4'-BIPIPERIDIN-1'-YL)-1-(4-FLUOROPHENYL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "PQWOTXFUZNCHGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27FN4O5/c27-17-4-6-19(7-5-17)30-16-21(26(33)34)25(32)20-14-24(31(35)36)23(15-22(20)30)29-12-8-18(9-13-29)28-10-2-1-3-11-28/h4-7,14-16,18H,1-3,8-13H2,(H,33,34)", "smiles": "OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCC(CC4)N5CCCCC5)c(cc3C1=O)[N+](=O)[O-]"}, {"compound_id": 3238571, "pref_name": "HEXANEDIOIC ACID, BIS(1-METHYLHEPTYL) ESTER", "inchikey": "RTUMJAGKSDIHOW-UHFFFAOYNA-N", "inchi": "InChI=1S/C22H42O4/c1-5-7-9-11-15-19(3)25-21(23)17-13-14-18-22(24)26-20(4)16-12-10-8-6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m1/s1", "smiles": "CCCCCCC(C)OC(=O)CCCCC(=O)OC(C)CCCCCC"}, {"compound_id": 3225321, "pref_name": "TRISODIUM 2-[[6-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]TOLUENE-2,5-DISULPHONATE", "inchikey": "YWQJSHPJURCCBV-UHFFFAOYSA-K", "inchi": "InChI=1/C21H16ClF2N5O10S3.3Na/c1-9-6-12(40(31,32)33)4-5-21(9,42(37,38)39)29-28-16-14(41(34,35)36)8-10-7-11(2-3-13(10)17(16)30)25-19-15(22)18(23)26-20(24)27-19;;;/h2-9,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC=4N=C(F)N=C(F)C4Cl)(C(C1)C)S(=O)(=O)[O-]"}, {"compound_id": 3438805, "pref_name": "(2S,3R)-3-((S)-2-(AZETIDINE-1-CARBONYL)PYRROLIDINE-1-CARBONYL)-N,2-DIHYDROXYHEPTANAMIDE", "inchikey": "NTJDZIGFEMIDFT-AGIUHOORSA-N", "inchi": "InChI=1S/C16H27N3O5/c1-2-3-6-11(13(20)14(21)17-24)15(22)19-10-4-7-12(19)16(23)18-8-5-9-18/h11-13,20,24H,2-10H2,1H3,(H,17,21)/t11-,12+,13+/m1/s1", "smiles": "CCCC[C@H]([C@H](O)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)N2CCC2"}, {"compound_id": 3229446, "pref_name": "ALBENDAZOLE OXIDE", "inchikey": "VXTGHWHFYNYFFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)", "smiles": "CCCS(=O)c1ccc2c(c1)nc([nH]2)NC(=O)OC"}, {"compound_id": 3235382, "pref_name": "TETRAETHYL PROPANE-1,1,2,3-TETRACARBOXYLATE", "inchikey": "WGEVJRBJWMGTSI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O8/c1-5-20-11(16)9-10(13(17)21-6-2)12(14(18)22-7-3)15(19)23-8-4/h10,12H,5-9H2,1-4H3", "smiles": "O=C(OCC)CC(C(=O)OCC)C(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3245038, "pref_name": "BENZENAMINE, N,N-DIETHYL-4-NITROSO-", "inchikey": "OLNMJIHADFYHAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-3-12(4-2)10-7-5-9(11-13)6-8-10/h5-8H,3-4H2,1-2H3", "smiles": "CCN(CC)c1ccc(cc1)N=O"}, {"compound_id": 3460101, "pref_name": "1-(2-(4-CHLOROPHENYL)-1H-IMIDAZOL-1-YL)-3-(2-METHOXYPHENYL)THIOUREA", "inchikey": "WZMVANRKXQOWGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN4OS/c1-23-15-5-3-2-4-14(15)20-17(24)21-22-11-10-19-16(22)12-6-8-13(18)9-7-12/h2-11H,1H3,(H2,20,21,24)", "smiles": "COc1ccccc1NC(=S)Nn2ccnc2c3ccc(Cl)cc3"}, {"compound_id": 3195411, "pref_name": "METSULFOVAX", "inchikey": "UDSJPFPDKCMYBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2OS/c1-8-11(16-9(2)13-8)12(15)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15)", "smiles": "Cc1sc(C(=O)Nc2ccccc2)c(C)n1"}, {"compound_id": 3204065, "pref_name": "LEUCOVERNINE", "inchikey": "LABWSUYVTKKYDF-HQLMEFPBSA-N", "smiles": "CC(CC(=O)O[C@@H]1C[C@H]2[C@@]3(CCNCc4c3c(c(cc4)OC)O2)C=C1)O"}, {"compound_id": 3202597, "pref_name": "4-PYRIMIDINOL, 2,6-DIAMINO-5-NITROSO-", "inchikey": "HVMRLFSFHWCUCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)", "smiles": "Nc1nc(=O)c(N=O)c(N)[nH]1"}, {"compound_id": 3248867, "pref_name": "N-L-LEUCYL-L-TYROSINE", "inchikey": "LHSGPCFBGJHPCY-STQMWFEESA-N", "inchi": "InChI=1/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)", "smiles": "O=C(O)C(NC(=O)C(N)CC(C)C)CC1=CC=C(O)C=C1"}, {"compound_id": 3206331, "pref_name": "<U+03B3>-ETHOXY-4-METHYLBENZENEBUTYRONITRILE", "inchikey": "XNTCRZPEWZRCPA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17NO/c1-3-15-13(5-4-10-14)12-8-6-11(2)7-9-12/h6-9,13H,3-5H2,1-2H3", "smiles": "N#CCCC(OCC)C1=CC=C(C=C1)C"}, {"compound_id": 3255723, "pref_name": "HEXACOSYLOXIRANE", "inchikey": "MBJVZMPEPVSKAS-UHFFFAOYSA-N", "inchi": "InChI=1/C28H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-27-29-28/h28H,2-27H2,1H3", "smiles": "O1CC1CCCCCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3236053, "pref_name": "N-(2,3,4-TRIMETHOXYBENZYLIDENE)ANILINE", "inchikey": "OVYLXHZACDAJSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17NO3/c1-18-14-10-9-12(15(19-2)16(14)20-3)11-17-13-7-5-4-6-8-13/h4-11H,1-3H3", "smiles": "N(=CC1=CC=C(OC)C(OC)=C1OC)C=2C=CC=CC2"}, {"compound_id": 3439364, "pref_name": "3-CHLORO-1-(4-METHYLPHENYL)-4H-SPIRO[AZETIDINE-2,-3'-INDOLE]-2',4(1'H)-DIONE", "inchikey": "NFMFQJGWSXSIOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O2/c1-10-6-8-11(9-7-10)20-15(21)14(18)17(20)12-4-2-3-5-13(12)19-16(17)22/h2-9,14H,1H3,(H,19,22)", "smiles": "Cc1ccc(cc1)N2C(=O)C(Cl)C23C(=O)Nc4ccccc34"}, {"compound_id": 3429833, "pref_name": "8-CHLORO-6-METHYLNAPHTHALENE-1,2,4,5-TETRAYL TETRAACETATE ", "inchikey": "VCZUYRWJYMFGOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClO8/c1-8-6-13(20)16-17(18(8)27-11(4)23)14(25-9(2)21)7-15(26-10(3)22)19(16)28-12(5)24/h6-7H,1-5H3", "smiles": "CC(=O)Oc1cc(OC(=O)C)c2c(OC(=O)C)c(C)cc(Cl)c2c1OC(=O)C"}, {"compound_id": 3229231, "pref_name": "PROPANENITRILE, 3-(2-METHOXYETHOXY)-", "inchikey": "ZAGOKQGYDCMNPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c1-8-5-6-9-4-2-3-7/h2,4-6H2,1H3", "smiles": "COCCOCCC#N"}, {"compound_id": 2128515, "pref_name": "TRABODENOSON", "inchikey": "AQLVRTWKJDTWQQ-SDBHATRESA-N", "inchi": "InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1", "smiles": "O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O"}, {"compound_id": 3435798, "pref_name": "5-[2-(2-CHLOROPHENYLTHIO)PHENYL]-1,3,4-OXADIAZOLE-2-(3H)-THIONE", "inchikey": "NZHKABMAUCNUKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClN2OS2/c15-10-6-2-4-8-12(10)20-11-7-3-1-5-9(11)13-16-17-14(19)18-13/h1-8H,(H,17,19)", "smiles": "Clc1ccccc1Sc2ccccc2C3=NNC(=S)O3"}, {"compound_id": 3244318, "pref_name": "BENZENE, 1-BROMO-4-ETHOXY-", "inchikey": "WVUYYXUATWMVIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3", "smiles": "CCOc1ccc(Br)cc1"}, {"compound_id": 3452370, "pref_name": "4-(2-NITROBENZYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "LNUURTYYRPBCAY-ZDLGFXPLSA-N", "inchi": "InChI=1S/C17H10N2O4/c20-16-9-14(12-6-2-3-7-13(12)17(16)21)18-10-11-5-1-4-8-15(11)19(22)23/h1-10H/b18-10-", "smiles": "[O-][N+](=O)c1ccccc1\\C=N/C2=CC(=O)C(=O)c3ccccc23"}, {"compound_id": 3262439, "pref_name": "1,1-DIMETHOXYBUT-2-ENE", "inchikey": "NOYRGONWBIVLEL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-4-5-6(7-2)8-3/h4-6H,1-3H3", "smiles": "O(C)C(OC)C=CC"}, {"compound_id": 3234932, "pref_name": "N3-(2-(((HEPTADECAFLUOROOCTYL)SULFONYL)METHYLAMINO)ETHYL)-N1-(2-(((HEPTADECAFLUOROOCTYL)SULFONYL)PROPYLAMINO)ETHYL)-4-METHYL-1,3-BENZENEDICARBOXAMIDE", "inchikey": "TZGYROAPHGJQIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H26F34N4O6S2/c1-4-9-71(79(76,77)33(66,67)29(56,57)25(48,49)21(40,41)19(36,37)23(44,45)27(52,53)31(61,62)63)11-8-68-16(72)14-6-5-13(2)15(12-14)17(73)69-7-10-70(3)78(74,75)32(64,65)28(54,55)24(46,47)20(38,39)18(34,35)22(42,43)26(50,51)30(58,59)60/h5-6,12H,4,7-11H2,1-3H3,(H,68,72)(H,69,73)", "smiles": "FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)S(=O)(=O)N(CCNC(=O)C=1C=C(C=CC1C)C(=O)NCCN(CCC)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C"}, {"compound_id": 3197371, "pref_name": "4-(2-PIPERIDINOETHOXY)ANILINE", "inchikey": "VTBHKDHFDNLZNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O/c14-12-4-6-13(7-5-12)16-11-10-15-8-2-1-3-9-15/h4-7H,1-3,8-11,14H2", "smiles": "Nc1ccc(OCCN2CCCCC2)cc1"}, {"compound_id": 3260285, "pref_name": "CYCLOHEPTANONE", "inchikey": "CGZZMOTZOONQIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2", "smiles": "O=C1CCCCCC1"}, {"compound_id": 3256191, "pref_name": "(6R-TRANS)-7-AMINO-3-CHLORO-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "OQSAFIZCBAZPMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O3S/c8-2-1-14-6-3(9)5(11)10(6)4(2)7(12)13/h3,6H,1,9H2,(H,12,13)", "smiles": "NC1C2SCC(Cl)=C(N2C1=O)C(O)=O"}, {"compound_id": 3223223, "pref_name": "1,3-PROPANEDIONE, 1-(1-HYDROXY-2-NAPHTHALENYL)-3-PHENYL-", "inchikey": "SIVIDNLTOXSUIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14O3/c20-17(14-7-2-1-3-8-14)12-18(21)16-11-10-13-6-4-5-9-15(13)19(16)22/h1-11,22H,12H2", "smiles": "Oc1c(ccc2c1cccc2)C(=O)CC(=O)c1ccccc1"}, {"compound_id": 3201399, "pref_name": "XANTHOXYLINE", "inchikey": "FBUBVLUPUDBFME-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3", "smiles": "COc1cc(O)c(C(=O)C)c(OC)c1"}, {"compound_id": 3262219, "pref_name": "2,5-FURANDIONE, REACTION PRODUCTS WITH POLYPROPYLENE, CHLORINATED", "inchikey": "DBVUAFDZHKSZJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2O3.C3H6/c5-3-1-2-4(6)7-3;1-3-2/h1-2H;3H,1H2,2H3", "smiles": "CC=C.O=C1OC(=O)C=C1"}, {"compound_id": 3256107, "pref_name": "N-DECYL-D-GLUCONAMIDE", "inchikey": "REISOHCMNXKYLD-APIJFGDWSA-N", "inchi": "InChI=1/C16H33NO6/c1-2-3-4-5-6-7-8-9-10-17-16(23)15(22)14(21)13(20)12(19)11-18/h12-15,18-22H,2-11H2,1H3,(H,17,23)", "smiles": "O=C(NCCCCCCCCCC)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3429627, "pref_name": "N6-BENZYLADENOSINE", "inchikey": "MRPKNNSABYPGBF-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccccc4)ncnc23"}, {"compound_id": 3457583, "pref_name": "2-({4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}ACETYL)-N-PHENYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "GFVDBMJNBJHXDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N8O2S/c1-14-23-26(18(28)25(14)10-5-9-24-11-8-19-13-24)12-16(27)21-22-17(29)20-15-6-3-2-4-7-15/h2-4,6-8,11,13H,5,9-10,12H2,1H3,(H,21,27)(H2,20,22,29)", "smiles": "CC1=NN(CC(=O)NNC(=S)Nc2ccccc2)C(=O)N1CCCn3ccnc3"}, {"compound_id": 3236942, "pref_name": "DISODIUM 4,4'-BIS[[6-ANILINO-4-[2-(2-HYDROXYETHOXY)ETHOXY]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "MKLYTFDXGWSGPM-YHPRVSEPSA-L", "inchi": "InChI=1/C40H42N10O12S2.2Na/c51-17-19-59-21-23-61-39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(53,54)55)11-12-28-14-16-32(26-34(28)64(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)62-24-22-60-20-18-52;;/h1-16,25-26,51-52H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC=3N=C(N=C(N3)NC=4C=CC=CC4)OCCOCCO)NC=5N=C(N=C(N5)NC=6C=CC=CC6)OCCOCCO"}, {"compound_id": 3243030, "pref_name": "DISODIUM 5-(BENZOYLAMINO)-3-[[2-[2-(TERT-BUTYL)-5-METHYLPHENOXY]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "SVSKUNISPACGFI-UHFFFAOYSA-L", "inchi": "InChI=1/C34H31N3O9S2.2Na/c1-20-14-15-24(34(2,3)4)28(16-20)46-27-13-9-8-12-25(27)36-37-31-29(48(43,44)45)18-22-17-23(47(40,41)42)19-26(30(22)32(31)38)35-33(39)21-10-6-5-7-11-21;;/h5-19,38H,1-4H3,(H,35,39)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC=CC3OC4=CC(=CC=C4C(C)(C)C)C)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=5C=CC=CC5"}, {"compound_id": 3230201, "pref_name": "MABUTEROL", "inchikey": "JSJCTEKTBOKRST-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3", "smiles": "CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)C(F)(F)F)O"}, {"compound_id": 3210149, "pref_name": "DIBROMODICHLOROMETHANE", "inchikey": "IHUREIPXVFKEDT-UHFFFAOYSA-N", "inchi": "InChI=1S/CBr2Cl2/c2-1(3,4)5", "smiles": "ClC(Cl)(Br)Br"}, {"compound_id": 2320274, "pref_name": "GALLIC ACID", "inchikey": "LNTHITQWFMADLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)", "smiles": "O=C(O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3448735, "pref_name": "1-(1,2-DITHIOLAN-4-YL)-1,2,2-TRIMETHYLHYDRAZINE OXALATE", "inchikey": "PSLPFYXZCBDYJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2S2.C2H2O4/c1-7(2)8(3)6-4-9-10-5-6;3-1(4)2(5)6/h6H,4-5H2,1-3H3;(H,3,4)(H,5,6)", "smiles": "CN(C)N(C)C1CSSC1.OC(=O)C(=O)O"}, {"compound_id": 3255740, "pref_name": "1-AMINOCYCLOPENTANECARBOXYLIC ACID", "inchikey": "NILQLFBWTXNUOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)", "smiles": "NC1(CCCC1)C(=O)O"}, {"compound_id": 3238147, "pref_name": "N,N'-DIMETHYLTHIOUREA", "inchikey": "VLCDUOXHFNUCKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)", "smiles": "CNC(=S)NC"}, {"compound_id": 3199703, "pref_name": "PHOSPHINE, 1,3-PROPANEDIYLBIS[BIS(2-METHOXYPHENYL)-", "inchikey": "SXXPTCXIFIOPQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H34O4P2/c1-32-24-14-5-9-18-28(24)36(29-19-10-6-15-25(29)33-2)22-13-23-37(30-20-11-7-16-26(30)34-3)31-21-12-8-17-27(31)35-4/h5-12,14-21H,13,22-23H2,1-4H3", "smiles": "COc1ccccc1P(CCCP(c1ccccc1OC)c1ccccc1OC)c1ccccc1OC"}, {"compound_id": 3194967, "pref_name": "METHYL-5-OXOPYRROLIDINE-2-CARBOXALATE", "inchikey": "HQGPKMSGXAUKHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)", "smiles": "COC(=O)C1CCC(=O)N1"}, {"compound_id": 2126610, "pref_name": "EPHEDRINE", "inchikey": "KWGRBVOPPLSCSI-WPRPVWTQSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1", "smiles": "CN[C@@H](C)[C@H](O)c1ccccc1"}, {"compound_id": 2319138, "pref_name": "PYROVALERONE", "inchikey": "SWUVZKWCOBGPTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3", "smiles": "CCCC(C(=O)c1ccc(C)cc1)N1CCCC1"}, {"compound_id": 3437506, "pref_name": "2-(N-(2-ISOPROPYLPHENYL)-2-OXOPROPANAMIDO)BENZOIC ACID", "inchikey": "LHHZLQASGVVOKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO4/c1-12(2)14-8-4-6-10-16(14)20(18(22)13(3)21)17-11-7-5-9-15(17)19(23)24/h4-12H,1-3H3,(H,23,24)", "smiles": "CC(C)c1ccccc1N(C(=O)C(=O)C)c2ccccc2C(=O)O"}, {"compound_id": 3258542, "pref_name": "1-GLYCERYL MONOHEXADECANOATE", "inchikey": "QHZLMUACJMDIAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3", "smiles": "C(CCCCCCCCCCCCC)CC(OCC(CO)O)=O"}, {"compound_id": 3431307, "pref_name": "NOMILIN", "inchikey": "KPDOJFFZKAUIOE-MFPNAYRGSA-N", "inchi": "InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21-,22-,25+,26-,27+,28-/m1/s1", "smiles": "CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]345)c6cocc6)[C@@]12C"}, {"compound_id": 3436064, "pref_name": "7-DODECYLOXYHESPERETIN", "inchikey": "WNEDSAXKJTYHLK-SANMLTNESA-N", "inchi": "InChI=1S/C28H38O6/c1-3-4-5-6-7-8-9-10-11-12-15-33-21-17-23(30)28-24(31)19-26(34-27(28)18-21)20-13-14-25(32-2)22(29)16-20/h13-14,16-18,26,29-30H,3-12,15,19H2,1-2H3/t26-/m0/s1", "smiles": "CCCCCCCCCCCCOc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(OC)c(O)c3"}, {"compound_id": 3242909, "pref_name": "DI-N-OCTYL PHTHALATE", "inchikey": "MQIUGAXCHLFZKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3", "smiles": "CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC"}, {"compound_id": 3453060, "pref_name": "1-(4-ACETYLPHENYL)-4-BENZYLIDENE-2-METHYL-1HIMIDAZOL-5(4H)-ONE", "inchikey": "USYIKPVYYUZZMV-LDADJPATSA-N", "inchi": "InChI=1S/C19H16N2O2/c1-13(22)16-8-10-17(11-9-16)21-14(2)20-18(19(21)23)12-15-6-4-3-5-7-15/h3-12H,1-2H3/b18-12+", "smiles": "CC(=O)c1ccc(cc1)N2C(=N\\C(=C\\c3ccccc3)\\C2=O)C"}, {"compound_id": 3253449, "pref_name": "N-(6,11-DIHYDRO-5-METHYL-6,11-DIOXO-5H-DIBENZ[B,E]AZEPIN-10-YL)ACETAMIDE", "inchikey": "KLSKLNWJEDXFSD-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)", "smiles": "O=C1C=2C=CC=CC2N(C(=O)C=3C=CC=C(NC(=O)C)C13)C"}, {"compound_id": 3239293, "pref_name": "1-BENZYL-N-(2-NITROPHENYL)PIPERIDIN-4-AMINE", "inchikey": "YZKQBUWNKRTZQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O2/c22-21(23)18-9-5-4-8-17(18)19-16-10-12-20(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,19H,10-14H2", "smiles": "O=N(=O)c1ccccc1NC1CCN(CC1)Cc1ccccc1"}, {"compound_id": 3250432, "pref_name": "3-PHENYLBUTYLAMINE", "inchikey": "HJMCIHLESAJJQL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15N/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3", "smiles": "NCCC(C=1C=CC=CC1)C"}, {"compound_id": 3209896, "pref_name": "BENZOIC ACID, 2-(ISOCYANATOSULFONYL)-, METHYL ESTER", "inchikey": "HVQWYKPSNHGIDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO5S/c1-15-9(12)7-4-2-3-5-8(7)16(13,14)10-6-11/h2-5H,1H3", "smiles": "COC(=O)c1ccccc1S(=O)(=O)N=C=O"}, {"compound_id": 3223861, "pref_name": "SODIUM 2-[[[2,5-DICHLORO-4-[[4-(DIETHYLAMINO)-2-METHYLPHENYL]AZO]PHENYL]SULPHONYL]AMINO]ETHANESULPHONATE", "inchikey": "KCSWTFXKCIOTGC-UHFFFAOYSA-M", "inchi": "InChI=1/C19H24Cl2N4O5S2.Na/c1-4-25(5-2)14-6-7-17(13(3)10-14)23-24-18-11-16(21)19(12-15(18)20)32(29,30)22-8-9-31(26,27)28;/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCNS(=O)(=O)C=1C=C(Cl)C(N=NC2=CC=C(C=C2C)N(CC)CC)=CC1Cl"}, {"compound_id": 3460303, "pref_name": "2-(2-METHYL-1H-IMIDAZOL-1-YL)-1-(4-NITROPHENYL)ETHANOL", "inchikey": "UPSSQHOGZUHIQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O3/c1-9-13-6-7-14(9)8-12(16)10-2-4-11(5-3-10)15(17)18/h2-7,12,16H,8H2,1H3", "smiles": "Cc1nccn1CC(O)c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3192909, "pref_name": "PYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "TZMYZOQDDVSLJU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6N4O2/c7-5(11)3-4(6(8)12)10-2-1-9-3/h1-2H,(H2,7,11)(H2,8,12)", "smiles": "O=C(N)C1=NC=CN=C1C(=O)N"}, {"compound_id": 3205171, "pref_name": "1,2,6-HEXANETRIYL TRIS(MERCAPTOACETATE)", "inchikey": "STZADTBFGAIACP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O6S3/c13-10(6-19)16-4-2-1-3-9(18-12(15)8-21)5-17-11(14)7-20/h9,19-21H,1-8H2", "smiles": "O=C(OCCCCC(OC(=O)CS)COC(=O)CS)CS"}, {"compound_id": 3235257, "pref_name": "2-NAPHTHALENESULFONIC ACID, 7-[[4-CHLORO-6-[ETHYL[3-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULFOPHENYL)AZO]-, TRISODIUM SALT", "inchikey": "HBXOOEYXXBERDF-UHFFFAOYSA-K", "inchi": "InChI=1/C30H28ClN7O14S4.3Na/c1-3-38(19-5-4-6-21(15-19)53(40,41)12-11-52-56(48,49)50)30-34-28(31)33-29(35-30)32-18-7-9-22-17(13-18)14-25(55(45,46)47)26(27(22)39)37-36-23-10-8-20(51-2)16-24(23)54(42,43)44;;;/h4-10,13-16,39H,3,11-12H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,32,33,34,35);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(C1)N(C=2N=C(Cl)N=C(N2)NC=3C=CC4=C(O)C(N=NC5=CC=C(OC)C=C5S(=O)(=O)[O-])=C(C=C4C3)S(=O)(=O)[O-])CC"}, {"compound_id": 3224930, "pref_name": "TRIMETHOXYCYCLOTRIBOROXANE", "inchikey": "ZFMOJHVRFMOIGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9B3O6/c1-7-4-10-5(8-2)12-6(9-3)11-4/h1-3H3", "smiles": "COB1OB(OC)OB(OC)O1"}, {"compound_id": 3211701, "pref_name": "7BETA-HYDROXYCHOLESTEROL", "inchikey": "OYXZMSRRJOYLLO-KGZHIOMZSA-N", "inchi": "InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O"}, {"compound_id": 3433774, "pref_name": "2-CHLORO-5-(((E)-2-(NITRO((E)-PHENYLDIAZENYL)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "CBVNOVOMBDQCFB-YZORZNRUSA-N", "inchi": "InChI=1S/C16H15ClN6O2/c17-14-7-6-12(10-19-14)11-22-9-8-18-15(22)16(23(24)25)21-20-13-4-2-1-3-5-13/h1-7,10,18H,8-9,11H2/b16-15+,21-20+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\N=Nc3ccccc3"}, {"compound_id": 3260674, "pref_name": "DIETOR", "inchikey": "QTZFSVVIXMRRLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-2-11(13)12(14)7-9-5-3-4-6-10(9)8-12/h3-6,11,14H,2,7-8,13H2,1H3", "smiles": "CCC(N)C1(O)Cc2ccccc2C1"}, {"compound_id": 3254988, "pref_name": "SETHOXYDIM", "inchikey": "CSPPKDPQLUUTND-UHFFFAOYSA-N", "inchi": "InChI=1/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3", "smiles": "O=C1C(=C(O)CC(C1)CC(SCC)C)C(=NOCC)CCC"}, {"compound_id": 3193765, "pref_name": "HYDROXYOCTACOSANYL HYDROXYSTEARATE", "inchikey": "GDHWAMVEOAWHIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H92O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-33-37-41-45(48)43-50-46(49)42-38-34-31-28-27-29-32-36-40-44(47)39-35-8-6-4-2/h44-45,47-48H,3-43H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)COC(=O)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3240845, "pref_name": "C12 ALCOHOL, PREDOMINATELY LINEAR 29 EO", "inchikey": "RFKPMQCOLYSURT-UHFFFAOYSA-N", "inchi": "InChI=1S/C70H142O30/c1-2-3-4-5-6-7-8-9-10-11-13-72-15-17-74-19-21-76-23-25-78-27-29-80-31-33-82-35-37-84-39-41-86-43-45-88-47-49-90-51-53-92-55-57-94-59-61-96-63-65-98-67-69-100-70-68-99-66-64-97-62-60-95-58-56-93-54-52-91-50-48-89-46-44-87-42-40-85-38-36-83-34-32-81-30-28-79-26-24-77-22-20-75-18-16-73-14-12-71/h71H,2-70H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3198982, "pref_name": "(5\u00df)-14-HYDROXY-3-OXOCARD-20(22)-ENOLIDE", "inchikey": "REJBTXQSIQFRRE-XZBQRBHSSA-N", "inchi": "InChI=1/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15,17-19,26H,3-10,12-13H2,1-2H3", "smiles": "O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(=O)CCC5(C)C4CCC23C"}, {"compound_id": 3228222, "pref_name": "5,6-DICHLORO-1,3-DIETHYL-2-METHYL-1H-BENZIMIDAZOLIUM IODIDE", "inchikey": "BWKCTRNUADVCOH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16Cl2N2.HI/c1-4-15-8(3)16(5-2)12-7-10(14)9(13)6-11(12)15;/h6-8H,4-5H2,1-3H3;1H", "smiles": "[I-].ClC=1C=C2C(=CC1Cl)[NH+](CC)C(N2CC)C"}, {"compound_id": 3225603, "pref_name": "4-NITROSOSULFAMETHOXAZOLE", "inchikey": "GHNQGDUYHCZZPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6H,1H3,(H,12,13)", "smiles": "Cc1cc(NS(=O)(=O)c2ccc(cc2)N=O)no1"}, {"compound_id": 3435353, "pref_name": "(1-((2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PIPERIDIN-2-YL)METHANOL", "inchikey": "NJNWZSQWZHPFLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31NO5/c1-28-22-10-16-9-17(14-26-8-6-5-7-18(26)15-27)20-12-24(30-3)25(31-4)13-21(20)19(16)11-23(22)29-2/h9-13,18,27H,5-8,14-15H2,1-4H3", "smiles": "COc1cc2cc(CN3CCCCC3CO)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3427544, "pref_name": "1-ALLYLOXY-4-METHOXYBENZENE", "inchikey": "AWFKWSSQKRKAER-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-8-12-10-6-4-9(11-2)5-7-10/h3-7H,1,8H2,2H3", "smiles": 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"CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4"}, {"compound_id": 3225823, "pref_name": "4-ETHOXY-4-PHENYLPIPERIDINIUM CHLORIDE", "inchikey": "JLVUUXKHLHNXJM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19NO.ClH/c1-2-15-13(8-10-14-11-9-13)12-6-4-3-5-7-12;/h3-7,14H,2,8-11H2,1H3;1H", "smiles": "[Cl-].O(CC)C1(C=2C=CC=CC2)CC[NH2+]CC1"}, {"compound_id": 3200509, "pref_name": "QUINOTHION", "inchikey": "RVQMZGWUSHPUCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18NO3PS/c1-4-16-19(20,17-5-2)18-14-10-11(3)15-13-9-7-6-8-12(13)14/h6-10H,4-5H2,1-3H3", "smiles": "CCO[P](=S)(OCC)Oc1cc(C)nc2ccccc12"}, {"compound_id": 3235281, "pref_name": "1,3-DIHYDRO-1-OXOISOBENZOFURAN-5-CARBOXYLIC ACID", "inchikey": "QTWUWCFGWYYRRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11)", "smiles": "OC(=O)c1ccc2C(=O)OCc2c1"}, {"compound_id": 3256708, "pref_name": "HEXANOIC ACID, 5-OXO-, METHYL ESTER", "inchikey": "AVVPOKSKJSJVIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H3", "smiles": "COC(=O)CCCC(=O)C"}, {"compound_id": 2126918, "pref_name": "HISTAMINE", "inchikey": "NTYJJOPFIAHURM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)", "smiles": "NCCc1c[nH]cn1"}, {"compound_id": 3224420, "pref_name": "(2S)-N-[(2S,3R)-4-[(3S,4AS,8AS)-3-[(1-HYDROXY-2-METHYLPROPAN-2-YL)CARBAMOYL]-DECAHYDROISOQUINOLIN-2-YL]-3-HYDROXY-1-PHENYLBUTAN-2-YL]-2-[(QUINOLIN-2-YL)FORMAMIDO]BUTANEDIAMIDE", "inchikey": "SQCJGICLIMLWFB-UGJKXSETSA-N", "inchi": "InChI=1S/C38H50N6O6/c1-38(2,23-45)43-37(50)32-19-26-13-6-7-14-27(26)21-44(32)22-33(46)30(18-24-10-4-3-5-11-24)41-36(49)31(20-34(39)47)42-35(48)29-17-16-25-12-8-9-15-28(25)40-29/h3-5,8-12,15-17,26-27,30-33,45-46H,6-7,13-14,18-23H2,1-2H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)/t26-,27+,30-,31-,32-,33+/m0/s1", "smiles": "CC(C)(CO)N=C([C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](Cc1ccccc1)N=C([C@H](CC(=N)O)NC(=O)c1ccc2ccccc2n1)O)O)O"}, {"compound_id": 3214996, "pref_name": "ESZOPICLONE N-OXIDE", "inchikey": "IPTIKKTXLHVRKN-INIZCTEOSA-N", "inchi": "InChI=1S/C17H17ClN6O4/c1-24(27)8-6-22(7-9-24)17(26)28-16-14-13(19-4-5-20-14)15(25)23(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1", "smiles": "C[N+]1([O-])CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1"}, {"compound_id": 3217073, "pref_name": "CIS-2-PIPERIDINOCYCLOHEXAN-1-OL", "inchikey": "UXCABTUQGBBPPF-MNOVXSKESA-N", "inchi": "InChI=1/C11H21NO/c13-11-7-3-2-6-10(11)12-8-4-1-5-9-12/h10-11,13H,1-9H2", "smiles": "O[C@H]1CCCC[C@H]1N2CCCCC2"}, {"compound_id": 3457851, "pref_name": "(2S)-2-(2-AMINO-3-(3-HYDROXY-4-OXOPYRIDIN-1(4H)-YL)PROPANAMIDO)-3-PHENYLPROPANOIC ACID", "inchikey": "WPHFPRWDZPBOPX-ABLWVSNPSA-N", "inchi": "InChI=1S/C17H19N3O5/c18-12(9-20-7-6-14(21)15(22)10-20)16(23)19-13(17(24)25)8-11-4-2-1-3-5-11/h1-7,10,12-13,22H,8-9,18H2,(H,19,23)(H,24,25)/t12?,13-/m0/s1", "smiles": "NC(CN1C=CC(=O)C(=C1)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O"}, {"compound_id": 3460728, "pref_name": "5-HYDROXY-6-(5-METHYLAMINO-1,3,4-THIADIAZOL-2-YL)-3,4-DIPHENYLTHIENO[2,3-C]PYRIDAZINE", "inchikey": "DPENFOOQFVSCLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N5OS2/c1-22-21-26-25-20(29-21)18-17(27)15-14(12-8-4-2-5-9-12)16(23-24-19(15)28-18)13-10-6-3-7-11-13/h2-11,27H,1H3,(H,22,26)", "smiles": "CNc1nnc(s1)c2sc3nnc(c4ccccc4)c(c5ccccc5)c3c2O"}, {"compound_id": 3231151, "pref_name": "2-DODECANOYLOXYPROPANE-1-SULFONIC ACID", "inchikey": "RWBFRSNBARGKRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O5S/c1-3-4-5-6-7-8-9-10-11-12-15(16)20-14(2)13-21(17,18)19/h14H,3-13H2,1-2H3,(H,17,18,19)", "smiles": "CCCCCCCCCCCC(=O)OC(C)CS(O)(=O)=O"}, {"compound_id": 2125831, "pref_name": "ARBACLOFEN PLACARBIL", "inchikey": "JXTAALBWJQJLGN-KSSFIOAISA-N", "inchi": "InChI=1S/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,18-/m0/s1", "smiles": "CC(C)C(=O)O[C@@H](OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1)C(C)C"}, {"compound_id": 3428512, "pref_name": "3-((METHYL(4-(9-OXO-9H-XANTHEN-3-YLOXY)BUTYL)AMINO)METHYL)PHENYL HEPTYLCARBAMATE ", "inchikey": "QRKHDRGNICJNHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H40N2O5/c1-3-4-5-6-9-19-34-33(37)39-27-14-12-13-25(22-27)24-35(2)20-10-11-21-38-26-17-18-29-31(23-26)40-30-16-8-7-15-28(30)32(29)36/h7-8,12-18,22-23H,3-6,9-11,19-21,24H2,1-2H3,(H,34,37)", "smiles": "CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCOc2ccc3C(=O)c4ccccc4Oc3c2)c1"}, {"compound_id": 3232460, "pref_name": "3-DIBENZOFURANCARBOXAMIDE, 2-HYDROXY-N-1-NAPHTHALENYL-", "inchikey": "GGFCTWROTWQWED-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15NO3/c25-20-12-17-16-9-3-4-11-21(16)27-22(17)13-18(20)23(26)24-19-10-5-7-14-6-1-2-8-15(14)19/h1-13,25H,(H,24,26)", "smiles": "Oc1cc2c(oc3c2cccc3)cc1C(=O)Nc1c2ccccc2ccc1"}, {"compound_id": 3262050, "pref_name": "N-HYDROXY-2-NAPHTHALENAMINE", "inchikey": "JGXYZXHJZJYHPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c12-11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11-12H", "smiles": "c1ccc2cc(ccc2c1)NO"}, {"compound_id": 2321889, "pref_name": "NEBOGLAMINE", "inchikey": "VCRGLZYPNNAVRP-JTQLQIEISA-N", "inchi": "InChI=1S/C13H24N2O3/c1-13(2)7-5-9(6-8-13)15-12(18)10(14)3-4-11(16)17/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1", "smiles": "CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1"}, {"compound_id": 3242957, "pref_name": "CICLONICATE", "inchikey": "GQSGZTBDVNUIQS-DGCLKSJQSA-N", "inchi": "InChI=1/C15H21NO2/c1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h4-6,10-11,13H,7-9H2,1-3H3", "smiles": "O=C(OC1CC(C)CC(C)(C)C1)C=2C=NC=CC2"}, {"compound_id": 3237338, "pref_name": "ISODECANOIC ACID", "inchikey": "OAOABCKPVCUNKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)", "smiles": "CC(C)CCCCCCC(=O)O"}, {"compound_id": 3426546, "pref_name": "9-(2-FLUOROBENZYL)-N,N-DIMETHYL-9H-PURIN-6-AMINE ", "inchikey": "BPQJJPDADZBIJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14FN5/c1-19(2)13-12-14(17-8-16-13)20(9-18-12)7-10-5-3-4-6-11(10)15/h3-6,8-9H,7H2,1-2H3", "smiles": "CN(C)c1ncnc2c1ncn2Cc3ccccc3F"}, {"compound_id": 3209147, "pref_name": "CHROMIC ACID (H2CRO4), STRONTIUM SALT (1:1)", "inchikey": "NVKTUNLPFJHLCG-UHFFFAOYSA-N", "inchi": "InChI=1S/Cr.4O.Sr/q;;;2*-1;+2", "smiles": "[Sr++].[O-][Cr]([O-])(=O)=O"}, {"compound_id": 3249521, "pref_name": "1-[2-HYDROXY-5-(PROPAN-2-YL)PHENYL]ETHAN-1-ONE", "inchikey": "SGDUYSKZFFCUOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-7(2)9-4-5-11(13)10(6-9)8(3)12/h4-7,13H,1-3H3", "smiles": "CC(C)c1ccc(O)c(c1)C(C)=O"}, {"compound_id": 3442006, "pref_name": "MASSONIANOSIDE B", "inchikey": "PHHIEOZUONPPQY-ROQFLNLZSA-N", "inchi": "InChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16-,20-,21+,22+,23+,25-/m0/s1", "smiles": "COc1cc(ccc1O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3Oc4c(O)cc(CCCO)cc4[C@@H]3CO"}, {"compound_id": 3211631, "pref_name": "4-CHLORO-2-FLUOROANILINE", "inchikey": "CSFDTBRRIBJILD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5ClFN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2", "smiles": "FC1=CC(Cl)=CC=C1N"}, {"compound_id": 3447055, "pref_name": "2-ETHOXYETHYL 3-((2-CHLOROTHIAZOL-5-YL)METHYLAMINO)-2-CYANOBUT-2-ENOATE", "inchikey": "PWRLAZHNVUUDHU-LUAWRHEFSA-N", "inchi": "InChI=1S/C13H16ClN3O3S/c1-3-19-4-5-20-12(18)11(6-15)9(2)16-7-10-8-17-13(14)21-10/h8,16H,3-5,7H2,1-2H3/b11-9-", "smiles": "CCOCCOC(=O)\\C(=C(\\C)/NCc1cnc(Cl)s1)\\C#N"}, {"compound_id": 3233388, "pref_name": "DIMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL](3-SULPHOPROPYL)AMMONIUM HYDROXIDE", "inchikey": "BKJSEABPEJIDQT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21NO5S.H2O/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16;/h1,5-9H2,2-4H3;1H2", "smiles": "[OH-].O=C(OCC[N+](C)(C)CCCS(=O)(=O)O)C(=C)C"}, {"compound_id": 3435825, "pref_name": "2-(2-CARBOXYPHENYLSULFANYL)-N-(4-CHLOROPHENYL)ACETAMIDE", "inchikey": "VQQFNBRBIAVAIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNO3S/c16-10-5-7-11(8-6-10)17-14(18)9-21-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)", "smiles": "OC(=O)c1ccccc1SCC(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3259461, "pref_name": "(3-BENZOYL-2-METHOXYPHENYL)ACETONITRILE", "inchikey": "MIJYFLXOJQTGHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO2/c1-19-16-13(10-11-17)8-5-9-14(16)15(18)12-6-3-2-4-7-12/h2-9H,10H2,1H3", "smiles": "COc1c(CC#N)cccc1C(=O)c1ccccc1"}, {"compound_id": 3223006, "pref_name": "DISODIUM 2-BENZOYL-7-NAPHTHYL PHOSPHATE", "inchikey": "YUYBFJNKRHIBIO-UHFFFAOYSA-L", "inchi": "InChI=1/C17H13O5P.2Na/c18-17(13-4-2-1-3-5-13)14-7-6-12-8-9-16(11-15(12)10-14)22-23(19,20)21;;/h1-11H,(H2,19,20,21);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(C=1C=CC=CC1)C2=CC=C3C=CC(OP(=O)([O-])[O-])=CC3=C2"}, {"compound_id": 2125622, "pref_name": "ZIDOVUDINE", "inchikey": "HBOMLICNUCNMMY-XLPZGREQSA-N", "inchi": "InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1", "smiles": "Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O"}, {"compound_id": 3217202, "pref_name": "DISODIUM 4-AMINO-4-OXO-2-SULPHONATOBUTYRATE", "inchikey": "VLZJAVWCKUZNME-UHFFFAOYSA-L", "inchi": "InChI=1/C4H7NO6S.2Na/c5-3(6)1-2(4(7)8)12(9,10)11;;/h2H,1H2,(H2,5,6)(H,7,8)(H,9,10,11);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C(CC(=O)N)S(=O)(=O)[O-]"}, {"compound_id": 3447842, "pref_name": "1-CYCLOPROPYL-3-(HYDROXY(3-((2-METHOXYETHOXY)METHOXY)PHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "VWMWUYWYAXJFLA-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H21NO6/c1-23-7-8-24-11-25-14-4-2-3-12(9-14)17(21)16-15(20)10-19(18(16)22)13-5-6-13/h2-4,9,13,21H,5-8,10-11H2,1H3/b17-16-", "smiles": "COCCOCOc1cccc(c1)\\C(=C\\2/C(=O)CN(C3CC3)C2=O)\\O"}, {"compound_id": 3200402, "pref_name": "(2S,3S,4S,5R)-6-[[(4S)-6-CHLORO-4-(2-CYCLOPROPYLETHYNYL)-2-OXO-4-(TRIFLUOROMETHYL)-1H-3,1-BENZOXAZIN-8-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "OURIKXWHMJZDHE-YZOXJGBRSA-N", "inchi": "InChI=1S/C20H17ClF3NO9/c21-8-5-9-11(25-18(31)34-19(9,20(22,23)24)4-3-7-1-2-7)10(6-8)32-17-14(28)12(26)13(27)15(33-17)16(29)30/h5-7,12-15,17,26-28H,1-2H2,(H,25,31)(H,29,30)/t12-,13-,14+,15-,17?,19-/m0/s1", "smiles": "C1CC1C#C[C@]1(c2cc(cc(c2N=C(O)O1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl)C(F)(F)F"}, {"compound_id": 3432259, "pref_name": "SID24803174 ", "inchikey": "QIVHQZNEFYWQJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3S/c1-8-7-9(2)15(14-8)12-13-10-5-3-4-6-11(10)16-12/h3-7H,1-2H3", "smiles": "Cc1cc(C)n(n1)c2nc3ccccc3s2"}, {"compound_id": 3209412, "pref_name": "C14 AMPHOACETATES", "inchikey": "SLIROHHSMZWNFO-UHFFFAOYSA-O", "inchi": "InChI=1S/C21H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-22-15-16-23(20,17-18-24)19-21(25)26/h24H,2-19H2,1H3/p+1", "smiles": "OCC[N+]1(CC(O)=O)CCN=C1CCCCCCCCCCCCCC"}, {"compound_id": 3258304, "pref_name": "PROBICROMIL", "inchikey": "WEQNUNAIQXHGHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O8/c1-2-3-7-14-8(10(18)5-12(24-14)16(20)21)4-9-11(19)6-13(17(22)23)25-15(7)9/h4-6H,2-3H2,1H3,(H,20,21)(H,22,23)", "smiles": "CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(Oc13)C(O)=O)C(O)=O"}, {"compound_id": 3456298, "pref_name": "2-(2-(4-(6-CHLOROQUINOXALIN-2-YLOXY)PHENOXY)PROPANAMIDOOXY)ACETIC ACID", "inchikey": "DQOOWYCQIUHVOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClN3O6/c1-11(19(26)23-27-10-18(24)25)28-13-3-5-14(6-4-13)29-17-9-21-16-8-12(20)2-7-15(16)22-17/h2-9,11H,10H2,1H3,(H,23,26)(H,24,25)", "smiles": "CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)NOCC(=O)O"}, {"compound_id": 3238583, "pref_name": "BENZOFENAP", "inchikey": "JDWQITFHZOBBFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3", "smiles": "CC1=CC=C(C=C1)C(=O)COC2=C(C(=NN2C)C)C(=O)C3=C(C(=C(C=C3)Cl)C)Cl"}, {"compound_id": 3207633, "pref_name": "4-ETHYL-2-METHYLTHIAZOLE", "inchikey": "JEEOZKGYSUUAAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NS/c1-3-6-4-8-5(2)7-6/h4H,3H2,1-2H3", "smiles": "CCC1=CSC(=N1)C"}, {"compound_id": 3459467, "pref_name": "2-PHENYL-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "KZADPOZHGFTYPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O3S2/c16-23(20,21)13-8-6-12(7-9-13)17-15(22)18-14(19)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,16,20,21)(H2,17,18,19,22)", "smiles": "NS(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1"}, {"compound_id": 3441313, "pref_name": "N-(3-NITROPHENYLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "VAUDWAIMEYBSIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O6S/c23-17-12-7-5-3-1-2-4-6-8-13-18(17)29(27,28)21-19(24)20-15-10-9-11-16(14-15)22(25)26/h9-11,14,18H,1-8,12-13H2,(H2,20,21,24)", "smiles": "[O-][N+](=O)c1cccc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)c1"}, {"compound_id": 3215181, "pref_name": "P-METHYL-A-UNDECYLBENZYLAMINE HYDROCHLORIDE", "inchikey": "IMWYTJXLRVILSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H33N.ClH/c1-3-4-5-6-7-8-9-10-11-12-19(20)18-15-13-17(2)14-16-18;/h13-16,19H,3-12,20H2,1-2H3;1H", "smiles": "Cl.NC(C1=CC=C(C=C1)C)CCCCCCCCCCC"}, {"compound_id": 3257949, "pref_name": "(Z)-4-[(BENZYLOXY)METHYL]-2-(BROMOMETHYL)-1,3-DIOXOLANE", "inchikey": "XRDOVVFGDQXDTR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15BrO3/c13-6-12-15-9-11(16-12)8-14-7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2", "smiles": "BrCC1OCC(O1)COCC=2C=CC=CC2"}, {"compound_id": 3432901, "pref_name": "2-HYDROXYMETHYL-5-[6-(7-METHOXY-1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YLAMINO)-PURIN-9-YL]-TETRAHYDRO-FURAN-3,4-DIOL (ISOMER B) ", "inchikey": "PDCRQRXFQSQZOB-BWZSZYTASA-N", "inchi": "InChI=1S/C21H25N5O5/c1-30-12-6-5-11-3-2-4-14(13(11)7-12)25-19-16-20(23-9-22-19)26(10-24-16)21-18(29)17(28)15(8-27)31-21/h5-7,9-10,14-15,17-18,21,27-29H,2-4,8H2,1H3,(H,22,23,25)/t14?,15-,17-,18-,21-/m1/s1", "smiles": "COc1ccc2CCCC(Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c2c1"}, {"compound_id": 3230802, "pref_name": "9-CHLORO-11\u00df,17-DIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "PPHLHSSXDSBOAQ-DTAAKRQUSA-N", "inchi": "InChI=1/C22H29ClO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)C)C4(C)CC(O)C32Cl)C"}, {"compound_id": 3213293, "pref_name": "DIPENTADECYL ADIPATE", "inchikey": "OHRKDLWUOVWNLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-39-35(37)31-27-28-32-36(38)40-34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCC"}, {"compound_id": 3200694, "pref_name": "TRANS-4-ETHYL-4'-(4-PENTYLCYCLOHEXYL)-1,1'-BIPHENYL", "inchikey": "JOLGXBQYTARJLD-UHFFFAOYSA-N", "inchi": "InChI=1/C25H34/c1-3-5-6-7-21-10-14-23(15-11-21)25-18-16-24(17-19-25)22-12-8-20(4-2)9-13-22/h8-9,12-13,16-19,21,23H,3-7,10-11,14-15H2,1-2H3", "smiles": "C=1C=C(C=CC1C=2C=CC(=CC2)C3CCC(CCCCC)CC3)CC"}, {"compound_id": 3450411, "pref_name": "3-AMINO-6-CHLORO-2-((2,4-DICHLOROPHENOXY)METHYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "HVGOMAIMLUKQDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl3N3O2/c16-8-1-3-12-10(5-8)15(22)21(19)14(20-12)7-23-13-4-2-9(17)6-11(13)18/h1-6H,7,19H2", "smiles": "NN1C(=Nc2ccc(Cl)cc2C1=O)COc3ccc(Cl)cc3Cl"}, {"compound_id": 3231849, "pref_name": "4-HYDROXY-2-METHYLACETOPHENONE", "inchikey": "IAMNVCJECQWBLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H3", "smiles": "CC(=O)c1c(C)cc(O)cc1"}, {"compound_id": 3193521, "pref_name": "4-CHLOROBENZENE-1,3-DITHIOL", "inchikey": "HCDLDZCJYMCKQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClS2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H", "smiles": "[S-]c1cc([S-])c(Cl)cc1"}, {"compound_id": 3202701, "pref_name": "SODIUM N-[2-[BIS(CARBOXYMETHYL)AMINO]ETHYL]-N-(HYDROXYMETHYL)GLYCINATE", "inchikey": "IICYWTWAFICKBQ-UHFFFAOYSA-M", "inchi": "InChI=1/C9H16N2O7.Na/c12-6-11(5-9(17)18)2-1-10(3-7(13)14)4-8(15)16;/h12H,1-6H2,(H,13,14)(H,15,16)(H,17,18);/q;+1/p-1", "smiles": "[Na+].O=C([O-])CN(CO)CCN(CC(=O)O)CC(=O)O"}, {"compound_id": 3236254, "pref_name": "3-BROMO-1,1,1-TRIFLUOROACETONE", "inchikey": "ONZQYZKCUHFORE-UHFFFAOYSA-N", "inchi": "InChI=1/C3H2BrF3O/c4-1-2(8)3(5,6)7/h1H2", "smiles": "O=C(CBr)C(F)(F)F"}, {"compound_id": 3431732, "pref_name": "(2S,3S)-3-(3-(2-CHLORO-4-(METHYLSULFONYL)PHENYL)-1,2,4-OXADIAZOL-5-YL)-1-CYCLOPENTYLIDENE-4-CYCLOPROPYL-1-FLUOROBUTAN-2-AMINE", "inchikey": "XCCSSVMRGIQMGF-LPHOPBHVSA-N", "inchi": "InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1", "smiles": "CS(=O)(=O)c1ccc(c(Cl)c1)c2noc(n2)[C@@H](CC3CC3)[C@H](N)C(=C4CCCC4)F"}, {"compound_id": 3459300, "pref_name": "N-[(1E)-3,5-BIS(4-FLUOROPHENYL)CYCLOHEX-2-EN-1-YLIDENE]CARBONOHYDRAZONIC DIAMIDE", "inchikey": "MIEKORIGWGPMKS-MOHJPFBDSA-N", "inchi": "InChI=1S/C19H18F2N4/c20-16-5-1-12(2-6-16)14-9-15(13-3-7-17(21)8-4-13)11-18(10-14)24-19(22)25-23/h1-8,10,15H,9,11,23H2,(H2,22,25)/b24-18-", "smiles": "N\\N=C(/N)\\N=C\\1/CC(CC(=C1)c2ccc(F)cc2)c3ccc(F)cc3"}, {"compound_id": 3248058, "pref_name": "4-PENTENAL, 2-METHYL-", "inchikey": "RCQKLWAPRHHRNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3", "smiles": "CC(CC=C)C=O"}, {"compound_id": 3453177, "pref_name": "THIOPHENE-2-CARBALDEHYDEBENZENESULFONYL HYDRAZONE", "inchikey": "IWXXEWHLIZSGDA-JLHYYAGUSA-N", "inchi": "InChI=1S/C12H12N2O2S2/c1-14(13-10-11-6-5-9-17-11)18(15,16)12-7-3-2-4-8-12/h2-10H,1H3/b13-10+", "smiles": "CN(\\N=C\\c1cccs1)S(=O)(=O)c2ccccc2"}, {"compound_id": 3216613, "pref_name": "2-PYRIDONE", "inchikey": "UBQKCCHYAOITMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)", "smiles": "O=c1[nH]cccc1"}, {"compound_id": 3456890, "pref_name": "4-CHLORO-3-ISOPROPYL-1-METHYL-N-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "LCGNNAVMQWMBCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClF3N3O2/c1-13(2)19-18(23)20(29(3)28-19)21(30)27-12-14-4-8-16(9-5-14)31-17-10-6-15(7-11-17)22(24,25)26/h4-11,13H,12H2,1-3H3,(H,27,30)", "smiles": "CC(C)c1nn(C)c(C(=O)NCc2ccc(Oc3ccc(cc3)C(F)(F)F)cc2)c1Cl"}, {"compound_id": 3457720, "pref_name": "6-METHOXY-5-NITROSOPYRIMIDINE-2,4-DIAMINE", "inchikey": "INJIHHQEVVGJOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N5O2/c1-12-4-2(10-11)3(6)8-5(7)9-4/h1H3,(H4,6,7,8,9)", "smiles": "COc1nc(N)nc(N)c1N=O"}, {"compound_id": 2124362, "pref_name": "IPODATE SODIUM", "inchikey": "ZFHZUGUCWJVEQC-FPUQOWELSA-M", "inchi": "InChI=1S/C12H13I3N2O2.Na/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h5-6H,3-4H2,1-2H3,(H,18,19);/q;+1/p-1/b16-6+;", "smiles": "CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Na+]"}, {"compound_id": 3199244, "pref_name": "1H-1,2,3-TRIAZOLO(4,5-B)PYRIDINIUM, 1-(BIS(DIMETHYLAMINO)METHYLENE)-, HEXAFLUOROPHOSPHATE(1-), 3-OXIDE", "inchikey": "WXIONIWNXBAHRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N6O/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9/h5-7H,1-4H3/q+1", "smiles": "CN(C)C(=[O+]n1nnc2cccnc12)N(C)C"}, {"compound_id": 3455199, "pref_name": "N-((3-CHLORO-4-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)PHENYL)(METHYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "LMOHMKCPSMWXEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13Cl2F5N2O3/c1-31(21(33)30-20(32)19-15(25)3-2-4-16(19)26)12-6-8-18(14(24)10-12)34-17-7-5-11(9-13(17)23)22(27,28)29/h2-10H,1H3,(H,30,32,33)", "smiles": "CN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(Oc3ccc(cc3Cl)C(F)(F)F)c(Cl)c2"}, {"compound_id": 3194674, "pref_name": "N,N'-(IMINODIETHYLENE)BIS(ISONONAN-1-AMIDE)", "inchikey": "JJWSAGSKOWJSRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45N3O2/c1-19(2)11-7-5-9-13-21(26)24-17-15-23-16-18-25-22(27)14-10-6-8-12-20(3)4/h19-20,23H,5-18H2,1-4H3,(H,24,26)(H,25,27)", "smiles": "CC(C)CCCCCC(=O)NCCNCCNC(=O)CCCCCC(C)C"}, {"compound_id": 3255117, "pref_name": "THYMIDINE 5'-DIPHOSPHATE", "inchikey": "UJLXYODCHAELLY-XLPZGREQSA-N", "inchi": "InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1", "smiles": "O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(O)O)O)n1cc(C)c(nc1=O)O"}, {"compound_id": 3210211, "pref_name": "AMBENOXAN", "inchikey": "IRDXKUVPWPVZMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO4/c1-16-8-9-17-7-6-15-10-12-11-18-13-4-2-3-5-14(13)19-12/h2-5,12,15H,6-11H2,1H3", "smiles": "COCCOCCNCC1COC2=CC=CC=C2O1"}, {"compound_id": 3206955, "pref_name": "1,2,3,4,7,7-HEXACHLOROBICYCLO[2.2.1]HEPTA-2,5-DIENE", "inchikey": "IHAXIFZOERJWDF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H2Cl6/c8-3-4(9)6(11)2-1-5(3,10)7(6,12)13/h1-2H", "smiles": "ClC1=C(Cl)C2(Cl)C=CC1(Cl)C2(Cl)Cl"}, {"compound_id": 3231319, "pref_name": "SULPHONE", "inchikey": "FOTFMGNDPAPMPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16FN3O3S/c18-12-3-4-15-16(7-12)21-17(20-15)25(22,23)10-13-8-14(5-6-19-13)24-9-11-1-2-11/h3-8,11H,1-2,9-10H2,(H,20,21)", "smiles": "C1CC1COc1ccnc(c1)CS(=O)(=O)c1nc2ccc(cc2[nH]1)F"}, {"compound_id": 3201873, "pref_name": "2-CHLORO-1-PHENYLETHANOL", "inchikey": "XWCQSILTDPAWDP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6H2", "smiles": "ClCC(O)C=1C=CC=CC1"}, {"compound_id": 3240645, "pref_name": "9-(2-NITROVINYL)ANTHRACENE", "inchikey": "GYOMWYPUMGJROJ-MDZDMXLPSA-N", "inchi": "InChI=1/C16H11NO2/c18-17(19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-11H", "smiles": "O=[N+]([O-])C=CC=1C=2C=CC=CC2C=C3C=CC=CC31"}, {"compound_id": 3260340, "pref_name": "4-PIPERIDINONE, 1-(2-PHENYLETHYL)-", "inchikey": "YDJXNYNKKXZBMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO/c15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2", "smiles": "O=C1CCN(CCc2ccccc2)CC1"}, {"compound_id": 3436481, "pref_name": "2-(3-NITROPHENYL)-3-[4-(4-OXO-2-PHENYLQUINAZOLIN-3(4H)-YL)BENZOYL]-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "SWNPGKPRIOLUFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H17N5O4S2/c35-26(33-28(40-29(39)31-33)20-9-6-10-22(17-20)34(37)38)19-13-15-21(16-14-19)32-25(18-7-2-1-3-8-18)30-24-12-5-4-11-23(24)27(32)36/h1-17H", "smiles": "[O-][N+](=O)c1cccc(c1)c2sc([S-])n[n+]2C(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccccc6"}, {"compound_id": 3261569, "pref_name": "BENZYLEPHEDRINE", "inchikey": "KLNGFIBGXXNTLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO/c1-14(17(19)16-11-7-4-8-12-16)18(2)13-15-9-5-3-6-10-15/h3-12,14,17,19H,13H2,1-2H3", "smiles": "CC(C(O)c1ccccc1)N(C)Cc1ccccc1"}, {"compound_id": 3196398, "pref_name": "10-(3-CHLOROPROPYL)-N,N-DIMETHYL-10H-PHENOTHIAZINE-2-SULPHONAMIDE", "inchikey": "GMLLYAUDSWWMOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2O2S2/c1-19(2)24(21,22)13-8-9-17-15(12-13)20(11-5-10-18)14-6-3-4-7-16(14)23-17/h3-4,6-9,12H,5,10-11H2,1-2H3", "smiles": "CN(C)S(=O)(=O)c1cc2c(Sc3c(cccc3)N2CCCCl)cc1"}, {"compound_id": 3244244, "pref_name": "DIDOCOSYL SUCCINATE", "inchikey": "IKGRKXISYLAKAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H94O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-51-47(49)43-44-48(50)52-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3193074, "pref_name": "NSC631646", "inchikey": "NBUSAPJNASSKBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11BrN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3", "smiles": "CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Br"}, {"compound_id": 3246077, "pref_name": "1,2,3,4,5,6,7,8,9,10,11,12-DODECAHYDROTRIPHENYLENE", "inchikey": "ODHYDPYRIQKHCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H2", "smiles": "C1CCc2c(C1)c1c(CCCC1)c1c2CCCC1"}, {"compound_id": 3221255, "pref_name": "NIFURATRONE", "inchikey": "QSWZUVFMUIEHAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O5/c10-4-3-8(11)5-6-1-2-7(14-6)9(12)13/h1-2,5,10H,3-4H2", "smiles": "OCC[N+]([O-])=Cc1oc(cc1)[N+]([O-])=O"}, {"compound_id": 3215405, "pref_name": "BETA-SESQUIPHELLANDRENE", "inchikey": "PHWISBHSBNDZDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3", "smiles": "CC(CCC=C(C)C)C1CCC(=C)C=C1"}, {"compound_id": 3447261, "pref_name": "((1R,4AS,5S,6R,8S,8AR)-8-ACETOXY-5-(2-(FURAN-3-YL)-2-OXOETHYL)-5,6-DIMETHYLOCTAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-8A-YL)METHYL ACETATE", "inchikey": "IOECIIBWFPLDLN-VFDDYZJWSA-N", "inchi": "InChI=1S/C24H32O7/c1-15-10-21(31-17(3)26)24(14-29-16(2)25)20(6-5-8-23(24)13-30-23)22(15,4)11-19(27)18-7-9-28-12-18/h7,9,12,15,20-21H,5-6,8,10-11,13-14H2,1-4H3/t15-,20+,21+,22+,23+,24+/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@@H](CCC[C@]23CO3)[C@@]1(C)CC(=O)c4cocc4"}, {"compound_id": 3207056, "pref_name": "1,3,5-UNDECATRIENE", "inchikey": "JQQDKNVOSLONRS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3", "smiles": "C=CC=CC=CCCCCC"}, {"compound_id": 3195034, "pref_name": "ETHANETHIOL, 2-(BUTYLAMINO)-", "inchikey": "OUMFAUYLXGTBCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NS/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3", "smiles": "CCCCNCCS"}, {"compound_id": 3252260, "pref_name": "DISODIUM 4-AMINO-5-HYDROXY-3-[(4-NITROPHENYL)AZO]-6-[(2-PHENOXYPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "VOQSTTSFXRGBMF-UHFFFAOYSA-L", "inchi": "InChI=1/C28H20N6O10S2.2Na/c29-25-24-16(14-22(45(38,39)40)26(25)32-30-17-10-12-18(13-11-17)34(36)37)15-23(46(41,42)43)27(28(24)35)33-31-20-8-4-5-9-21(20)44-19-6-2-1-3-7-19;;/h1-15,35H,29H2,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC=4C=CC=CC4OC=5C=CC=CC5)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1"}, {"compound_id": 3427249, "pref_name": "TINGENONE", "inchikey": "WSTYNZDAOAEEKG-GWJSGULQSA-N", "inchi": "InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27-,28+/m1/s1", "smiles": "C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@]23C)C)CC1=O"}, {"compound_id": 3195305, "pref_name": "HYDROXYCHAVICOL", "inchikey": "FHEHIXJLCWUPCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2", "smiles": "C=CCc1ccc(c(c1)O)O"}, {"compound_id": 3207712, "pref_name": "ETHYL 3,4-DIMETHOXYMANDELATE", "inchikey": "TXKORQPSJUQGFY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O5/c1-4-17-12(14)11(13)8-5-6-9(15-2)10(7-8)16-3/h5-7,11,13H,4H2,1-3H3", "smiles": "O=C(OCC)C(O)C1=CC=C(OC)C(OC)=C1"}, {"compound_id": 3456212, "pref_name": "2,4,5-TRICHLOROPHENYL DIMETHYLCARBAMATE", "inchikey": "VCSDFCWFZZFAEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl3NO2/c1-13(2)9(14)15-8-4-6(11)5(10)3-7(8)12/h3-4H,1-2H3", "smiles": "CN(C)C(=O)Oc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3445128, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 5-CHLORO-2-FLUOROBENZOATE", "inchikey": "VQBFJPMYCBMCMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClFNO4/c18-10-5-6-14(19)13(9-10)17(23)24-8-7-20-15(21)11-3-1-2-4-12(11)16(20)22/h1-6,9H,7-8H2", "smiles": "Fc1ccc(Cl)cc1C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3255857, "pref_name": "5-AMINO-1-(3,5-O-PHOSPHINICO-\u00df-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXAMIDE", "inchikey": "QQDWJBYNAORJHB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13N4O7P/c10-7-4(8(11)15)12-2-13(7)9-5(14)6-3(19-9)1-18-21(16,17)20-6/h2-3,5-6,9,14H,1,10H2,(H2,11,15)(H,16,17)", "smiles": "O=C(N)C=1N=CN(C1N)C2OC3COP(=O)(O)OC3C2O"}, {"compound_id": 3227323, "pref_name": "PENTACHLOROANILINE", "inchikey": "KHCZSJXTDDHLGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2", "smiles": "Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3211679, "pref_name": "LONGIFOLENE", "inchikey": "PDSNLYSELAIEBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3", "smiles": "CC1(C)CCCC2(C)C3CCC(C13)C2=C"}, {"compound_id": 3206723, "pref_name": "ELISARTAN", "inchikey": "IDAWWPOAHPVPMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29ClN6O5/c1-4-6-11-22-29-24(28)23(26(35)38-17(3)39-27(36)37-5-2)34(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-30-32-33-31-25/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H,30,31,32,33)", "smiles": "CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(=O)OC(C)OC(=O)OCC"}, {"compound_id": 3222527, "pref_name": "1-CHLOROPROPENE", "inchikey": "OWXJKYNZGFSVRC-NSCUHMNNSA-N", "inchi": "InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2-", "smiles": "C/C=CCl"}, {"compound_id": 3203221, "pref_name": "1,3-DI-2-THIENYL-2-PROPEN-1-ONE", "inchikey": "WCAGHDMFZMUUPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H8OS2/c12-10(11-4-2-8-14-11)6-5-9-3-1-7-13-9/h1-8H", "smiles": "O=C(C=CC=1SC=CC1)C=2SC=CC2"}, {"compound_id": 3228393, "pref_name": "ACETOCHLOR ESA", "inchikey": "HXAIQOCRALNGKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)", "smiles": "CCOCN(C(=O)CS(O)(=O)=O)C1=C(C)C=CC=C1CC"}, {"compound_id": 3217540, "pref_name": "2-[METHACRYLOYLOXY]ETHYL ACETOACETATE", "inchikey": "IBDVWXAVKPRHCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O5/c1-7(2)10(13)15-5-4-14-9(12)6-8(3)11/h1,4-6H2,2-3H3", "smiles": "CC(=O)CC(=O)OCCOC(=O)C(C)=C"}, {"compound_id": 3210443, "pref_name": "PIPERIDINE-1-VALERONITRILE", "inchikey": "FDSRLFIEZWQEEU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18N2/c11-7-3-1-4-8-12-9-5-2-6-10-12/h1-6,8-10H2", "smiles": "N#CCCCCN1CCCCC1"}, {"compound_id": 3448776, "pref_name": "N-(4-CHLOROPHENYL)-4-(2,3-DICHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "JWEWQDLMIFYUSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl3N2S/c16-9-4-6-10(7-5-9)19-15-20-13(8-21-15)11-2-1-3-12(17)14(11)18/h1-8H,(H,19,20)", "smiles": "Clc1ccc(Nc2nc(cs2)c3cccc(Cl)c3Cl)cc1"}, {"compound_id": 3255575, "pref_name": "2,2',6,6'-TETRAMETHYLBENZHYDRYL ALCOHOL", "inchikey": "OKFOGGVYBGIWSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O/c1-11-7-5-8-12(2)15(11)17(18)16-13(3)9-6-10-14(16)4/h5-10,17-18H,1-4H3", "smiles": "Cc1cccc(C)c1C(O)c1c(C)cccc1C"}, {"compound_id": 3442676, "pref_name": "5,6-DIMETHOXY-2-[1-THIOXO(2-TOLUIDINO)METHYL-4-PIPERIDYL-METHYL]-1-INDANONE", "inchikey": "GJEWGTZVGBOTMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N2O3S/c1-16-6-4-5-7-21(16)26-25(31)27-10-8-17(9-11-27)12-19-13-18-14-22(29-2)23(30-3)15-20(18)24(19)28/h4-7,14-15,17,19H,8-13H2,1-3H3,(H,26,31)", "smiles": "COc1cc2CC(CC3CCN(CC3)C(=S)Nc4ccccc4C)C(=O)c2cc1OC"}, {"compound_id": 3254384, "pref_name": "(3AS,7AS)-2-[4-[4-(1,2-BENZOTHIAZOL-3-YL)PIPERAZIN-1-YL]BUTYL]-7A-HYDROXY-4,5,6,7-TETRAHYDRO-3AH-ISOINDOLE-1,3-DIONE", "inchikey": "HXAWRAUHOFHYIX-JPYJTQIMSA-N", "inchi": "InChI=1S/C23H30N4O3S/c28-21-18-8-3-4-10-23(18,30)22(29)27(21)12-6-5-11-25-13-15-26(16-14-25)20-17-7-1-2-9-19(17)31-24-20/h1-2,7,9,18,30H,3-6,8,10-16H2/t18-,23+/m1/s1", "smiles": "c1ccc2c(c1)c(ns2)N1CCN(CCCCN2C(=O)[C@H]3CCCC[C@]3(C2=O)O)CC1"}, {"compound_id": 3249899, "pref_name": "ETHANAMINIUM, 2-CYANO-N-ETHYL-N,N-BIS[2-[(1-OXOOCTADECYL)AMINO]ETHYL]-, ETHYL SULFATE", "inchikey": "JNJKXFOAPIVBST-UHFFFAOYSA-O", "inchi": "InChI=1S/C45H88N4O2.C2H6O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(50)47-39-42-49(6-3,41-35-38-46)43-40-48-45(51)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-2-6-7(3,4)5/h4-37,39-43H2,1-3H3,(H-,47,48,50,51);2H2,1H3,(H,3,4,5)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCC[N+](CC)(CCNC(=O)CCCCCCCCCCCCCCCCC)CCC#N.CCO[S]([O-])(=O)=O"}, {"compound_id": 3220880, "pref_name": "1,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-", "inchikey": "JSBQMQFABBMNSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO6S2/c11-9-3-4-10(19(15,16)17)8-5-6(18(12,13)14)1-2-7(8)9/h1-5H,11H2,(H,12,13,14)(H,15,16,17)", "smiles": "Nc1c2ccc(cc2c(cc1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3433869, "pref_name": "1-BUTYRYL-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "GVTLUNFCVWZJDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2/c1-4-7-13(17)16-12-9-6-5-8-11(12)15(10(2)3)14(16)18/h5-6,8-9H,2,4,7H2,1,3H3", "smiles": "CCCC(=O)N1C(=O)N(C(=C)C)c2ccccc12"}, {"compound_id": 3235395, "pref_name": "6,10-DIMETHYLUNDECA-1,5,9-TRIEN-4-OL", "inchikey": "BGAGVDYLLDRYCL-UHFFFAOYNA-N", "inchi": "InChI=1/C13H22O/c1-5-7-13(14)10-12(4)9-6-8-11(2)3/h5,8,10,13-14H,1,6-7,9H2,2-4H3", "smiles": "CC(C)=CCCC(C)=CC(O)CC=C"}, {"compound_id": 3450661, "pref_name": "1-[(6-CHLOROPYRIDIN-3-YL)METHYL]PIPERAZINE-2,3-DIONE 3-OXIME HYDROCHLORIDE", "inchikey": "GWNPAYUEKNUGNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN4O2.ClH/c11-8-2-1-7(5-13-8)6-15-4-3-12-9(14-17)10(15)16;/h1-2,5,17H,3-4,6H2,(H,12,14);1H", "smiles": "Cl.O\\N=C/1\\NCCN(Cc2ccc(Cl)nc2)C1=O"}, {"compound_id": 3250649, "pref_name": "(2-METHOXYETHOXY)ACETIC ACID", "inchikey": "CLLLODNOQBVIMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O4/c1-8-2-3-9-4-5(6)7/h2-4H2,1H3,(H,6,7)", "smiles": "COCCOCC(=O)O"}, {"compound_id": 3217536, "pref_name": "HEXYL STEARATE", "inchikey": "SMWDEDPRQFUXNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24(25)26-23-21-8-6-4-2/h3-23H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCC"}, {"compound_id": 3451297, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(4-NITROPHENYL)ACETAMIDE", "inchikey": "NISXVBOPQOQMET-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40N8O3/c1-20-13-21(2)17-37(16-20)30-34-29(35-31(36-30)38-18-22(3)14-23(4)19-38)24-5-7-25(8-6-24)32-15-28(40)33-26-9-11-27(12-10-26)39(41)42/h5-12,20-23,32H,13-19H2,1-4H3,(H,33,40)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4ccc(cc4)[N+](=O)[O-])cc3)N5CC(C)CC(C)C5"}, {"compound_id": 3430664, "pref_name": "4-(4-CHLOROPHENYL)-6-(3,4,5-TRIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "FEWGHHLJHDOSMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN2O3S/c1-23-16-8-12(9-17(24-2)18(16)25-3)15-10-14(21-19(26)22-15)11-4-6-13(20)7-5-11/h4-10,14H,1-3H3,(H2,21,22,26)", "smiles": "COc1cc(cc(OC)c1OC)C2=CC(NC(=S)N2)c3ccc(Cl)cc3"}, {"compound_id": 3437212, "pref_name": "2-(4'-AMIDINO-4-HYDROXYBIPHENYL-3-YL)-1H-BENZIMIDAZOLE-5-AMIDINE ACETATE SALT", "inchikey": "MCNQTAPHCORHQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N6O.C2H4O2/c22-19(23)12-3-1-11(2-4-12)13-6-8-18(28)15(9-13)21-26-16-7-5-14(20(24)25)10-17(16)27-21;1-2(3)4/h1-10,28H,(H3,22,23)(H3,24,25)(H,26,27);1H3,(H,3,4)", "smiles": "CC(=O)O.NC(=N)c1ccc(cc1)c2ccc(O)c(c2)c3nc4ccc(cc4[nH]3)C(=N)N"}, {"compound_id": 3200711, "pref_name": "BENZOYL ISOCYANATE", "inchikey": "LURYMYITPCOQAU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H", "smiles": "O=C=NC(=O)C=1C=CC=CC1"}, {"compound_id": 3436410, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-(PYRIDIN-3-YL)-4,6,7,8,9,10-HEXAHYDROCYCLOHEPTA[E]PYRANO[2,3-B]PYRIDINE-3-CARBOXYLATE", "inchikey": "OSZDSXOZEAHSQR-SFHVURJKSA-N", "inchi": "InChI=1S/C22H25N3O3/c1-3-27-22(26)17-13(2)28-21-19(18(17)14-8-7-11-24-12-14)20(23)15-9-5-4-6-10-16(15)25-21/h7-8,11-12,18H,3-6,9-10H2,1-2H3,(H2,23,25)/t18-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCCc3c(N)c2[C@H]1c4cccnc4"}, {"compound_id": 3435183, "pref_name": "3-(4-CHLORO-2-NITROPHENYL)-2-NITROTHIOPHENE", "inchikey": "XCXJLJOKDXXREF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5ClN2O4S/c11-6-1-2-7(9(5-6)12(14)15)8-3-4-18-10(8)13(16)17/h1-5H", "smiles": "[O-][N+](=O)c1cc(Cl)ccc1c2ccsc2[N+](=O)[O-]"}, {"compound_id": 3230590, "pref_name": "STACOFYLLINE", "inchikey": "PKXWXHGLEXOSQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33N7O3/c1-6-26(7-2)20(30)27-13-11-25(12-14-27)10-8-9-15-21-17-16(22(15)3)18(28)24(5)19(29)23(17)4/h6-14H2,1-5H3", "smiles": "[H+].[Cl-].CCN(CC)C(=O)N1CCN(CCCc2nc3N(C)C(=O)N(C)C(=O)c3n2C)CC1"}, {"compound_id": 3237180, "pref_name": "TRIETHYL PHOSPHATE (TEP)", "inchikey": "DQWPFSLDHJDLRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3", "smiles": "CCOP(=O)(OCC)OCC"}, {"compound_id": 3246483, "pref_name": "BENZENEACETAMIDE, N-METHYL-", "inchikey": "RKEXPBCMGJAOLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c1-10-9(11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)", "smiles": "CNC(=O)Cc1ccccc1"}, {"compound_id": 3258266, "pref_name": "2-CHLOROETHYL CARBAMATE", "inchikey": "LIJLYNWYKULUHA-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6ClNO2/c4-1-2-7-3(5)6/h1-2H2,(H2,5,6)", "smiles": "O=C(OCCCl)N"}, {"compound_id": 3242134, "pref_name": "2-AMINO-5-METHYLBENZOPHENONE", "inchikey": "MZPDVYDLHYUTQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11/h2-9H,15H2,1H3", "smiles": "Cc1ccc(N)c(c1)C(=O)c1ccccc1"}, {"compound_id": 3193867, "pref_name": "D-TUBOCURARINE", "inchikey": "JFJZZMVDLULRGK-URLMMPGGSA-O", "inchi": "InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1", "smiles": "COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4"}, {"compound_id": 3238039, "pref_name": "2-ACETYLAMINO-6-CHLORO-4-[(4-DIETHYLAMINO)-2-METHYLPHENYL-IMINO]-5-METHYL-1-OXO-2,5-CYCLOHEXADIENE", "inchikey": "HYINZODUJDSJMX-QJOMJCCJSA-N", "smiles": "O=C2C(NC(C)=O)=C/C(C(C)=C2Cl)=N/C1=CC=C(N(CC)CC)C=C1C"}, {"compound_id": 3236357, "pref_name": "PIVOPRIL", "inchikey": "XRKXJJYSKUIIEN-NSHDSACASA-N", "inchi": "InChI=1S/C16H27NO4S/c1-11(10-22-15(21)16(2,3)4)14(20)17(9-13(18)19)12-7-5-6-8-12/h11-12H,5-10H2,1-4H3,(H,18,19)/t11-/m0/s1", "smiles": "C[C@@H](CSC(=O)C(C)(C)C)C(=O)N(CC(O)=O)C1CCCC1"}, {"compound_id": 3206613, "pref_name": "PENTANEDIAMIDE, N1,N5-DIBUTYL-2-[(1-OXODODECYL)AMINO]-, (2S)-", "inchikey": "QIVRABJQTNPYAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H49N3O3/c1-4-7-10-11-12-13-14-15-16-17-24(30)28-22(25(31)27-21-9-6-3)18-19-23(29)26-20-8-5-2/h22H,4-21H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)/t22-/m0/s1", "smiles": "CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC)C(=O)NCCCC"}, {"compound_id": 3239617, "pref_name": "TRIOCTYL TRIMELLITATE", "inchikey": "JNXDCMUUZNIWPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H54O6/c1-4-7-10-13-16-19-24-37-31(34)28-22-23-29(32(35)38-25-20-17-14-11-8-5-2)30(27-28)33(36)39-26-21-18-15-12-9-6-3/h22-23,27H,4-21,24-26H2,1-3H3", "smiles": "CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(c1)C(=O)OCCCCCCCC"}, {"compound_id": 3233490, "pref_name": "2,4(1H,3H)-PYRIMIDINEDIONE, 5,6-DIAMINO-", "inchikey": "BBTNLADSUVOPPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)", "smiles": "OS(=O)(=O)O.Nc1c(N)c(=O)[nH]c(=O)[nH]1.Nc1c(N)c(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3227213, "pref_name": "(1A,2\u00df,5A)-6,6-DIMETHYLBICYCLO[3.1.1]HEPTANE-2-METHANOL", "inchikey": "LDWAIHWGMRVEFR-VGMNWLOBSA-N", "inchi": "InChI=1/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3", "smiles": "CC1(C)[C@H]2CC[C@H](CO)[C@@H]1C2"}, {"compound_id": 3258198, "pref_name": "CYCLOPENTANONE, 3-(2-OXOPROPYL)-2-PENTYL-", "inchikey": "PMVDYAQAPLAXSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-3-4-5-6-12-11(9-10(2)14)7-8-13(12)15/h11-12H,3-9H2,1-2H3", "smiles": "CCCCCC1C(CCC1=O)CC(C)=O"}, {"compound_id": 3203695, "pref_name": "UREA, (1,1-DIMETHYLPROPYL)-", "inchikey": "OVUWGANMOQIFHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O/c1-4-6(2,3)8-5(7)9/h4H2,1-3H3,(H3,7,8,9)", "smiles": "CCC(C)(C)NC(=O)N"}, {"compound_id": 3260762, "pref_name": "(4-CARBOXYBUTYL)TRIPHENYLPHOSPHONIUM BROMIDE", "inchikey": "MLOSJPZSZWUDSK-UHFFFAOYSA-N", "inchi": "InChI=1/C23H23O2P.BrH/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17H,10-11,18-19H2;1H", "smiles": "[Br-].O=C(O)CCCC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3206453, "pref_name": "2-PHENOXYETHYL P-HYDROXYBENZOATE", "inchikey": "GGPOVLCFVFOVDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4/c16-13-8-6-12(7-9-13)15(17)19-11-10-18-14-4-2-1-3-5-14/h1-9,16H,10-11H2", "smiles": "Oc1ccc(cc1)C(=O)OCCOc2ccccc2"}, {"compound_id": 3211308, "pref_name": "DISODIUM 1-AMINO-4-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]PHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENEDISULPHONATE", "inchikey": "IBCCVASLTUHECI-UHFFFAOYSA-L", "inchi": "InChI=1/C23H16Cl2N6O8S2.2Na/c24-20-29-21(25)31-22(30-20)28-11-7-5-10(6-8-11)27-14-9-15(40(34,35)36)23(26,41(37,38)39)17-16(14)18(32)12-3-1-2-4-13(12)19(17)33;;/h1-9,15,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C1C(=CC(C3(N)S(=O)(=O)[O-])S(=O)(=O)[O-])NC4=CC=C(C=C4)NC=5N=C(Cl)N=C(Cl)N5"}, {"compound_id": 3260873, "pref_name": "TYRPHOSTIN B42", "inchikey": "TUCIOBMMDDOEMM-RIYZIHGNSA-N", "inchi": "InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+", "smiles": "c1ccc(cc1)CN=C(/C(=C/c1ccc(c(c1)O)O)/C#N)O"}, {"compound_id": 3205469, "pref_name": "N-[4-(2,2,2-TRIFLUORO-1-HYDROXYETHYL)PHENYL]PROPIONAMIDE", "inchikey": "NKBABNRRDTZGJV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12F3NO2/c1-2-9(16)15-8-5-3-7(4-6-8)10(17)11(12,13)14/h3-6,10,17H,2H2,1H3,(H,15,16)", "smiles": "O=C(NC1=CC=C(C=C1)C(O)C(F)(F)F)CC"}, {"compound_id": 3454873, "pref_name": "N-(2-METHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)BIPHENYL-4-AMINE", "inchikey": "YLEXACWBAOCRGH-QURGRASLSA-N", "inchi": "InChI=1S/C21H17N3S/c1-24-20(18-10-6-3-7-11-18)23-21(25-24)22-19-14-12-17(13-15-19)16-8-4-2-5-9-16/h2-15H,1H3/b22-21+", "smiles": "CN1S\\C(=N\\c2ccc(cc2)c3ccccc3)\\N=C1c4ccccc4"}, {"compound_id": 3248824, "pref_name": "4-METHYL-A,A-BIS(TRIFLUOROMETHYL)BENZYL ALCOHOL", "inchikey": "AOAVZPXKNQAALI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8F6O/c1-6-2-4-7(5-3-6)8(17,9(11,12)13)10(14,15)16/h2-5,17H,1H3", "smiles": "FC(F)(F)C(O)(C1=CC=C(C=C1)C)C(F)(F)F"}, {"compound_id": 3235900, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(2-METHYLPROPOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "BBLDJTVYNSHUPK-NMLRKWPISA-N", "inchi": "InChI=1S/C10H18O7/c1-4(2)3-16-10-7(13)5(11)6(12)8(17-10)9(14)15/h4-8,10-13H,3H2,1-2H3,(H,14,15)/t5-,6-,7+,8-,10?/m0/s1", "smiles": "CC(C)COC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3433040, "pref_name": "BAEOMYCESIC ACID", "inchikey": "DUIBXZLCROUOFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O8/c1-8-5-12(10(3)16(21)14(8)18(23)24)27-19(25)15-9(2)6-13(26-4)11(7-20)17(15)22/h5-7,21-22H,1-4H3,(H,23,24)", "smiles": "COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C=O"}, {"compound_id": 3200613, "pref_name": "9\u00df,11\u00df-EPOXY-21-HYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "JKRMOSPJNPCGSZ-QNAHPZDQSA-N", "inchi": "InChI=1/C24H30O5/c1-13-9-18-17-6-5-15-10-16(26)7-8-23(15,4)24(17)20(29-24)11-22(18,3)21(13)19(27)12-28-14(2)25/h7-8,10,13,17-18,20-21H,5-6,9,11-12H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(C(=O)COC(=O)C)C4(C)CC5OC532)C"}, {"compound_id": 3436061, "pref_name": "7-METHOXYHESPERETIN", "inchikey": "LWBHKKLWSUFUNZ-HNNXBMFYSA-N", "inchi": "InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-7,15,18-19H,8H2,1-2H3/t15-/m0/s1", "smiles": "COc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(OC)c(O)c3"}, {"compound_id": 3454811, "pref_name": "N,N,8,8-TETRAMETHYL-2,4-DINITRO-5,6,7,8-TETRAHYDRONAPHTHALEN-1-AMINE", "inchikey": "TVPNIGPFFNLQEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O4/c1-14(2)7-5-6-9-10(16(18)19)8-11(17(20)21)13(12(9)14)15(3)4/h8H,5-7H2,1-4H3", "smiles": "CN(C)c1c(cc(c2CCCC(C)(C)c12)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3457844, "pref_name": "N-[5-(4-NITROPHENYL)-1,3,4-OXADIAZOL-2-YL]-5-OXO-1-PHENYLPYRROLIDINE-3-CARBOXAMIDE", "inchikey": "IYIRXMLNYPMWRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N5O5/c25-16-10-13(11-23(16)14-4-2-1-3-5-14)17(26)20-19-22-21-18(29-19)12-6-8-15(9-7-12)24(27)28/h1-9,13H,10-11H2,(H,20,22,26)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2oc(NC(=O)C3CN(C(=O)C3)c4ccccc4)nn2"}, {"compound_id": 3245133, "pref_name": "1,4,9-TRICHLORODIBENZOFURAN", "inchikey": "NVYUPBVXKLTYHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-2-1-3-9-10(6)11-7(14)4-5-8(15)12(11)16-9/h1-5H", "smiles": "ClC1=C2OC3=CC=CC(Cl)=C3C2=C(Cl)C=C1"}, {"compound_id": 3228666, "pref_name": "(R)-AZIDOPHENYLACETIC ACID", "inchikey": "XUICXMXDTICQOZ-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H7N3O2/c9-11-10-7-4-2-1-3-6(7)5-8(12)13/h1-4H,5H2,(H,12,13)", "smiles": "OC(=O)Cc1c(cccc1)N=[N+]=[N-]"}, {"compound_id": 3239093, "pref_name": "2-AMINO-2'-FLUOROBENZOPHENONE", "inchikey": "NRAJMXHXQHCBHO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10FNO/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8H,15H2", "smiles": "O=C(C=1C=CC=CC1F)C=2C=CC=CC2N"}, {"compound_id": 3253437, "pref_name": "N-(3-CHLOROPROPYL)DIBUTYLAMINE", "inchikey": "ANLMKUQEPXRMGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24ClN/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-11H2,1-2H3", "smiles": "CCCCN(CCCC)CCCCl"}, {"compound_id": 3232066, "pref_name": "6-AMINO-5-HYDROXYNAPHTHALENE-1-SULPHONIC ACID", "inchikey": "GSGBLSFZYUSSSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO4S/c11-8-5-4-6-7(10(8)12)2-1-3-9(6)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)", "smiles": "Nc1ccc2c(cccc2S(=O)(=O)O)c1O"}, {"compound_id": 3442694, "pref_name": "DI-O-HEPTANOYLETHYLCURCUMIN", "inchikey": "AJUNJFNWACNJNF-KSTNYAOJSA-N", "inchi": "InChI=1S/C37H48O8/c1-5-9-11-13-15-36(40)44-32-23-19-28(25-34(32)42-7-3)17-21-30(38)27-31(39)22-18-29-20-24-33(35(26-29)43-8-4)45-37(41)16-14-12-10-6-2/h17-26H,5-16,27H2,1-4H3/b21-17+,22-18+", "smiles": "CCCCCCC(=O)Oc1ccc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CCCCCC)c(OCC)c2)cc1OCC"}, {"compound_id": 3208327, "pref_name": "2-(4-HYDROXY-3-METHOXYPHENYL)-5-(METHYLAMINO)-2-(PROPAN-2-YL)PENTANENITRILE", "inchikey": "VNRFDZGJCSCHFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O2/c1-12(2)16(11-17,8-5-9-18-3)13-6-7-14(19)15(10-13)20-4/h6-7,10,12,18-19H,5,8-9H2,1-4H3", "smiles": "CNCCCC(C#N)(C(C)C)c1ccc(O)c(OC)c1"}, {"compound_id": 3201422, "pref_name": "TRIMETHYLSILYL BROMOACETATE", "inchikey": "ZCHHFMWUDHXPFN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11BrO2Si/c1-9(2,3)8-5(7)4-6/h4H2,1-3H3", "smiles": "O=C(O[Si](C)(C)C)CBr"}, {"compound_id": 3438734, "pref_name": "ETHYL 2-(1,3-DIMETHYL-2,6-DIOXO-8-(3-(4-PHENYLPIPERAZIN-1-YL)PROPYLAMINO)-2,3-DIHYDRO-1H-PURIN-7(6H)-YL)ACETATE", "inchikey": "MBOJMWPJYRIYFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33N7O4/c1-4-35-19(32)17-31-20-21(27(2)24(34)28(3)22(20)33)26-23(31)25-11-8-12-29-13-15-30(16-14-29)18-9-6-5-7-10-18/h5-7,9-10H,4,8,11-17H2,1-3H3,(H,25,26)", "smiles": "CCOC(=O)Cn1c(NCCCN2CCN(CC2)c3ccccc3)nc4N(C)C(=O)N(C)C(=O)c14"}, {"compound_id": 2324500, "pref_name": "ENPATORAN", "inchikey": "BJXYHBKEQFQVES-NWDGAFQWSA-N", "inchi": "InChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1", "smiles": "N#Cc1ccc(N2C[C@H](N)C[C@H](C(F)(F)F)C2)c2cccnc12"}, {"compound_id": 3242890, "pref_name": "THIOBIS-TERT-DODECANE", "inchikey": "NQOBRFWZKOMKOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50S/c1-7-9-11-13-15-17-19-21-23(3,4)25-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3", "smiles": "CCCCCCCCCC(C)(C)SC(C)(C)CCCCCCCCC"}, {"compound_id": 3451605, "pref_name": "N-(4-(2-6-DICHLOROQUINOLIN-3-YL)-6-(4-FLUOROPHENYL)PYRIMIDIN-2-YL)-2-MORPHOLINOACETAMIDE", "inchikey": "LKAUQNAUIHAIFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl2FN5O2/c26-17-3-6-20-16(11-17)12-19(24(27)29-20)22-13-21(15-1-4-18(28)5-2-15)30-25(31-22)32-23(34)14-33-7-9-35-10-8-33/h1-6,11-13H,7-10,14H2,(H,30,31,32,34)", "smiles": "Fc1ccc(cc1)c2cc(nc(NC(=O)CN3CCOCC3)n2)c4cc5cc(Cl)ccc5nc4Cl"}, {"compound_id": 3202161, "pref_name": "DOLIRACETAM", "inchikey": "MVZYGLQQNPFARE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2/c17-14(19)10-18-13-9-5-4-8-12(13)15(16(18)20)11-6-2-1-3-7-11/h1-9,15H,10H2,(H2,17,19)", "smiles": "NC(=O)CN1C(=O)C(c2ccccc2)c3ccccc13"}, {"compound_id": 2123595, "pref_name": "DAROLUTAMIDE", "inchikey": "BLIJXOOIHRSQRB-PXYINDEMSA-N", "inchi": "InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1", "smiles": "CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1"}, {"compound_id": 3246788, "pref_name": "6,6'-(ETHYLENEBIS(OXY))BIS(1,3,5-TRIAZINE-2,4-DIAMINE)", "inchikey": "OGRXIYGLBKRIJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N10O2/c9-3-13-4(10)16-7(15-3)19-1-2-20-8-17-5(11)14-6(12)18-8/h1-2H2,(H4,9,10,13,15,16)(H4,11,12,14,17,18)", "smiles": "Nc1nc(OCCOc2nc(N)nc(N)n2)nc(N)n1"}, {"compound_id": 3236293, "pref_name": "2,3,4,9-TETRAHYDRO-2-(ISOPROPOXYMETHYLENE)-6-METHOXY-4-METHYL-1H-CARBAZOL-1-ONE", "inchikey": "XWEMTAMPNJACMR-UHFFFAOYSA-N", "inchi": "InChI=1/C18H21NO3/c1-10(2)22-9-12-7-11(3)16-14-8-13(21-4)5-6-15(14)19-17(16)18(12)20/h5-6,8-11,19H,7H2,1-4H3", "smiles": "CC(C)OC=C2CC(C)c1c3cc(OC)ccc3nc1C2=O"}, {"compound_id": 3428002, "pref_name": "(E)-3,4-STILBENDIOL", "inchikey": "MLQDDSFDIGRHMD-VOTSOKGWSA-N", "inchi": "InChI=1S/C14H12O2/c15-13-9-8-12(10-14(13)16)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+", "smiles": "Oc1ccc(\\C=C\\c2ccccc2)cc1O"}, {"compound_id": 3230831, "pref_name": "CHOLEST-5-ENE-3-BETA-YL PALMITATE", "inchikey": "BBJQPKLGPMQWBU-JADYGXMDSA-N", "inchi": "InChI=1/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCCCCCCCC"}, {"compound_id": 3444905, "pref_name": "[1-(4-CHLORO-2-FLUORO-BENZENESULFONYL)-PIPERIDIN-4-YL]-DIPHENYLMETHANOL", "inchikey": "MDOUKOLHYKOVJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23ClFNO3S/c25-21-11-12-23(22(26)17-21)31(29,30)27-15-13-20(14-16-27)24(28,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,20,28H,13-16H2", "smiles": "OC(C1CCN(CC1)S(=O)(=O)c2ccc(Cl)cc2F)(c3ccccc3)c4ccccc4"}, {"compound_id": 3446222, "pref_name": "P-ACETOXY-6-BENZYLTHIOINOSINE", "inchikey": "UGVPQNXPRGYIOC-NVQRDWNXSA-N", "inchi": "InChI=1S/C19H20N4O6S/c1-10(25)28-12-4-2-11(3-5-12)7-30-18-14-17(20-8-21-18)23(9-22-14)19-16(27)15(26)13(6-24)29-19/h2-5,8-9,13,15-16,19,24,26-27H,6-7H2,1H3/t13-,15-,16-,19-/m1/s1", "smiles": "CC(=O)Oc1ccc(CSc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1"}, {"compound_id": 3221779, "pref_name": "C18, 2 EO CARBOXYMETHYLATED ACID", "inchikey": "PYOQKNDWYLTXRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-20-26-21-22(23)24/h2-21H2,1H3,(H,23,24)", "smiles": "O=C(O)COCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3122927, "pref_name": "TINLAREBANT", "inchikey": "HAGSLCBZFRRBLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21F5N4O2/c1-11(31)30-9-6-14-16(10-30)27-28-19(14)20(32)29-7-4-12(5-8-29)13-2-3-15(22)18(23)17(13)21(24,25)26/h2-3,12H,4-10H2,1H3,(H,27,28)", "smiles": "CC(=O)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1"}, {"compound_id": 3202366, "pref_name": "3,8-DIAMINO-5-[3-[[3-[[3-[(6-CHLORO-2-METHOXYACRIDIN-9-YL)AMINO]PROPYL]AMINO]PROPYL]AMINO]PROPYL]-6-PHENYLPHENANTHRIDINIUM CHLORIDE PENTAHYDROCHLORIDE", "inchikey": "ZRIMVGGATAJQIO-UHFFFAOYSA-N", "inchi": "InChI=1/C42H44ClN7O.6ClH/c1-51-32-13-17-38-37(27-32)41(35-14-10-29(43)24-39(35)49-38)48-22-6-20-46-18-5-19-47-21-7-23-50-40-26-31(45)12-16-34(40)33-15-11-30(44)25-36(33)42(50)28-8-3-2-4-9-28;;;;;;/h2-4,8-17,24-27,45-47H,5-7,18-23,44H2,1H3,(H,48,49);6*1H", "smiles": "[Cl-].Cl.Cl.Cl.Cl.Cl.ClC=1C=CC=2C(=NC=3C=CC(OC)=CC3C2NCCCNCCCNCCC[N+]=4C=5C=C(N)C=CC5C=6C=CC(N)=CC6C4C=7C=CC=CC7)C1"}, {"compound_id": 3251841, "pref_name": "2,2-ETHYLMETHYLTHIAZOLIDINE", "inchikey": "AGSHBVNPPGEAMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NS/c1-3-6(2)7-4-5-8-6/h7H,3-5H2,1-2H3", "smiles": "CCC1(C)NCCS1"}, {"compound_id": 3448905, "pref_name": "MONOSULTAP", "inchikey": "MBNMHBAJUNHZRE-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H13NO6S4.Na/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12;/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)[O-]"}, {"compound_id": 3445855, "pref_name": "1-(NAPHTHA[1,2-D]THIAZOL-2-YL)-3-O-TOLYLUREA", "inchikey": "PYOFNTJLZWUQMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3OS/c1-12-6-2-5-9-15(12)20-18(23)22-19-21-17-14-8-4-3-7-13(14)10-11-16(17)24-19/h2-11H,1H3,(H2,20,21,22,23)", "smiles": "Cc1ccccc1NC(=O)Nc2nc3c(ccc4ccccc34)s2"}, {"compound_id": 3255435, "pref_name": "3,6,9,12,15,18-HEXAOXAHENTRIACONTAN-1-OL", "inchikey": "GDLHTTMISPHZCZ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3224494, "pref_name": "1-PHENYL-1,2-PROPANEDIONE-2-OXIME", "inchikey": "YPINLRNGSGGJJT-JXMROGBWSA-N", "inchi": "InChI=1S/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,12H,1H3/b10-7+", "smiles": "C/C(=NO)/C(=O)c1ccccc1"}, {"compound_id": 3198048, "pref_name": "3'-ACETAMIDOACETOPHENONE", "inchikey": "AFZTYHRVDOKRKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c1-7(12)9-4-3-5-10(6-9)11-8(2)13/h3-6H,1-2H3,(H,11,13)", "smiles": "CC(=O)Nc1cccc(c1)C(C)=O"}, {"compound_id": 3435108, "pref_name": "(R)-1-((10-BROMO-3,6,7-TRIMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "NBKQKDZYDCSVIK-HSZRJFAPSA-N", "inchi": "InChI=1S/C27H33BrN2O4/c1-6-29(7-2)27(31)23-9-8-12-30(23)16-22-21-15-25(34-5)24(33-4)14-20(21)19-13-17(32-3)10-11-18(19)26(22)28/h10-11,13-15,23H,6-9,12,16H2,1-5H3/t23-/m1/s1", "smiles": "CCN(CC)C(=O)[C@H]1CCCN1Cc2c(Br)c3ccc(OC)cc3c4cc(OC)c(OC)cc24"}, {"compound_id": 3212833, "pref_name": "1,1'-(1,9-DIOXONONANE-1,9-DIYL)BIS(2-METHYLAZIRIDINE)", "inchikey": "ACWZISJYAYAEPT-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26N2O2/c1-12-10-16(12)14(18)8-6-4-3-5-7-9-15(19)17-11-13(17)2/h12-13H,3-11H2,1-2H3", "smiles": "O=C(N1CC1C)CCCCCCCC(=O)N2CC2C"}, {"compound_id": 3223537, "pref_name": "1-METHOXY-3,7-DIMETHYLOCTANE", "inchikey": "XBFMCXPIVMBHAL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O/c1-10(2)6-5-7-11(3)8-9-12-4/h10-11H,5-9H2,1-4H3", "smiles": "O(C)CCC(C)CCCC(C)C"}, {"compound_id": 3236679, "pref_name": "3-ETHYL-1H-INDOL-5-OL", "inchikey": "JYVGHERHVBFYJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO/c1-2-7-6-11-10-4-3-8(12)5-9(7)10/h3-6,11-12H,2H2,1H3", "smiles": "CCc1c[nH]c2ccc(cc12)O"}, {"compound_id": 3229045, "pref_name": "PHAEOPHYTIN B", "inchikey": "SVNJLRKERVRIRJ-MYVQUGSYSA-N", "inchi": "InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,56-57H,1,13-24,26H2,2-11H3/b34-25+,42-27-,43-27?,44-28-,45-29-,46-28?,47-29?,52-50-", "smiles": "CCc1c2[nH]c(cc3[nH]c(cc4nc(C(CCC(=O)OC/C=C(C)/CCCC(C)CCCC(C)CCCC(C)C)C4C)c5C(C(=O)OC)C(=O)c6c(C)c(c2)nc56)c(C)c3C=C)c1C=O"}, {"compound_id": 3211605, "pref_name": "2,3,4-TRIFLUOROBENZOIC ACID", "inchikey": "WEPXLRANFJEOFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)", "smiles": "OC(=O)c1ccc(F)c(F)c1F"}, {"compound_id": 3199553, "pref_name": "3,5-DICHLOROTOLUENE", "inchikey": "RYMMNSVHOKXTNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3", "smiles": "Cc1cc(Cl)cc(Cl)c1"}, {"compound_id": 3227848, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-[METHYL[(UNDECAFLUOROPENTYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "ADSKDYCFRLKFDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12F11NO4S/c1-6(2)7(25)28-5-4-24(3)29(26,27)12(22,23)10(17,18)8(13,14)9(15,16)11(19,20)21/h1,4-5H2,2-3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C(=C)C"}, {"compound_id": 3196093, "pref_name": "N,N,N-TRIMETHYLDODECAN-1-AMINIUM", "inchikey": "VICYBMUVWHJEFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1", "smiles": "CCCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3440960, "pref_name": "9-METHYL-12-TRIMETHYLSILANYLMETHYL-8-OXA-10,12-DIAZATRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "RYCGCFFWJKJRBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4OSi/c1-16-9-13(12-7-5-6-8-14(12)21-16)20(11-22(2,3)4)15(19-16)18-10-17/h5-8,13H,9,11H2,1-4H3,(H,18,19)", "smiles": "CC12CC(N(C[Si](C)(C)C)\\C(=N\\C#N)\\N1)c3ccccc3O2"}, {"compound_id": 3444572, "pref_name": "2,5-BIS(4'-BROMOANILINO)-3,6-DICHLORO-1,4-BENZOQUINONE", "inchikey": "MZAJANIZDVMTLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10Br2Cl2N2O2/c19-9-1-5-11(6-2-9)23-15-13(21)18(26)16(14(22)17(15)25)24-12-7-3-10(20)4-8-12/h1-8,23-24H", "smiles": "ClC1=C(Nc2ccc(Br)cc2)C(=O)C(=C(Nc3ccc(Br)cc3)C1=O)Cl"}, {"compound_id": 3214994, "pref_name": "BUTANE, 1-(2-PROPENYLOXY)-2,2-BIS[(2-PROPENYLOXY)METHYL]-", "inchikey": "JPTSCQGFFOSLQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O3/c1-5-9-16-12-15(8-4,13-17-10-6-2)14-18-11-7-3/h5-7H,1-3,8-14H2,4H3", "smiles": "CCC(COCC=C)(COCC=C)COCC=C"}, {"compound_id": 3238127, "pref_name": "METHYL 4-CARBAMOYL-4-(PHENYLAMINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "SUAURJQKXAYYPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O3/c1-20-13(19)17-9-7-14(8-10-17,12(15)18)16-11-5-3-2-4-6-11/h2-6,16H,7-10H2,1H3,(H2,15,18)", "smiles": "COC(=O)N1CCC(CC1)(Nc1ccccc1)C(=O)N"}, {"compound_id": 3218500, "pref_name": "2-METHOXYBUTYL METHACRYLATE", "inchikey": "VWJAVBOLCVPIAK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O3/c1-5-8(11-4)6-12-9(10)7(2)3/h8H,2,5-6H2,1,3-4H3", "smiles": "O=C(OCC(OC)CC)C(=C)C"}, {"compound_id": 3197747, "pref_name": "5-METHYL-2-(PROPAN-2-YL)CYCLOHEXYL 2-HYDROXYBENZOATE", "inchikey": "SJOXEWUZWQYCGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O3/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16,18H,8-10H2,1-3H3", "smiles": "CC(C)C1CCC(C)CC1OC(=O)c2ccccc2O"}, {"compound_id": 3457214, "pref_name": "(2S,3S)-ETHYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)-3-METHYLPENTANOATE", "inchikey": "PFTUEJFFBNMZFV-GTWLYFKLSA-N", "inchi": 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"KYIKRXIYLAGAKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4/c15-11-13(7-3-1-4-8-13)17-18-14(12-16)9-5-2-6-10-14/h1-10H2/b18-17+", "smiles": "N#CC1(CCCCC1)N=NC1(CCCCC1)C#N"}, {"compound_id": 3459378, "pref_name": "METHYL 11-(3-AMINOPROPYLAMINO)-5-METHYL-5H-INDOLO[2,3-B]QUINOLINE-2-CARBOXYLATE", "inchikey": "AHFQPZUEVZSQGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O2/c1-25-17-9-8-13(21(26)27-2)12-15(17)19(23-11-5-10-22)18-14-6-3-4-7-16(14)24-20(18)25/h3-4,6-9,12,14,16,23H,5,10-11,22H2,1-2H3", "smiles": "COC(=O)c1ccc2N(C)C3=NC4C=CC=CC4C3=C(NCCCN)c2c1"}, {"compound_id": 3442275, "pref_name": "3-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-7-METHYL-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(7H)-ONE", "inchikey": "TXCIJBIVDKEXQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClFN5O2/c1-3-4-23-12-6-11(10(16)5-9(12)15)21-14(22)8-7-17-20(2)13(8)18-19-21/h1,5-7H,4H2,2H3", "smiles": "Cn1ncc2C(=O)N(N=Nc12)c3cc(OCC#C)c(Cl)cc3F"}, {"compound_id": 3427340, "pref_name": "4-(3-CHLORO-4-METHOXYPHENYL)-2-(4-(4-(4-METHYL-6-OXO-1,4,5,6-TETRAHYDROPYRIDAZIN-3-YL)PHENOXY)BUTYL)-4A,5,8,8A-TETRAHYDROPHTHALAZIN-1(2H)-ONE ", "inchikey": "LCFPQNNXKJMNSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33ClN4O4/c1-19-17-27(36)32-33-28(19)20-9-12-22(13-10-20)39-16-6-5-15-35-30(37)24-8-4-3-7-23(24)29(34-35)21-11-14-26(38-2)25(31)18-21/h3-4,9-14,18-19,23-24H,5-8,15-17H2,1-2H3,(H,32,36)", "smiles": "COc1ccc(cc1Cl)C2=NN(CCCCOc3ccc(cc3)C4=NNC(=O)CC4C)C(=O)C5CC=CCC25"}, {"compound_id": 3243931, "pref_name": "(1S-CIS)-2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPANECARBONYL CHLORIDE", "inchikey": "VNTCVNLNEOVBEE-BRFYHDHCSA-N", "inchi": "InChI=1/C10H15ClO/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3", "smiles": "CC(=CC1[C@H](C(=O)Cl)C1(C)C)C"}, {"compound_id": 3245846, "pref_name": "[1R-(1A,4A\u00df,10AA)]-[1,2,3,4,4A,9,10,10A-OCTAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-1-PHENANTHRYL]METHYL METHACRYLATE", "inchikey": "UWLWNCBJWXHVRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34O2/c1-16(2)18-8-10-20-19(14-18)9-11-21-23(5,12-7-13-24(20,21)6)15-26-22(25)17(3)4/h8,10,14,16,21H,3,7,9,11-13,15H2,1-2,4-6H3", "smiles": "CC(C)c1ccc2c(CCC3C(C)(CCCC23C)COC(=O)C(C)=C)c1"}, {"compound_id": 3220583, "pref_name": "TETRADEC-2-ENOIC ACID", "inchikey": "IBYFOBGPNPINBU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)", "smiles": "O=C(O)C=CCCCCCCCCCCC"}, {"compound_id": 3451156, "pref_name": "1-[3-METHYL-2-(2-METHYLPHENYLDIAZENYL)-2H-AZIREN-2-YL]ETHANONE", "inchikey": "WRGRXFXVRZNJQO-CCEZHUSRSA-N", "inchi": "InChI=1S/C12H13N3O/c1-8-6-4-5-7-11(8)14-15-12(10(3)16)9(2)13-12/h4-7H,1-3H3/b15-14+", "smiles": "CC(=O)C1(N=Nc2ccccc2C)N=C1C"}, {"compound_id": 3431929, "pref_name": "PHENYL PHENYLCARBAMATE", "inchikey": "XVNKRRXASPPECQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2/c15-13(14-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,14,15)", "smiles": "O=C(Nc1ccccc1)Oc2ccccc2"}, {"compound_id": 3455820, "pref_name": "(S)-2-(4-ALLYL-2-METHOXY-PHENOXY)-4-ISOBUTYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "NNBVMSOZNNVNIG-YXWRBFHGSA-N", "inchi": "InChI=1S/C16H24NO3PS/c1-5-6-13-7-8-15(16(10-13)18-4)20-21(22)17-14(11-19-21)9-12(2)3/h5,7-8,10,12,14H,1,6,9,11H2,2-4H3,(H,17,22)/t14-,21?/m0/s1", "smiles": "COc1cc(CC=C)ccc1OP2(=S)N[C@@H](CC(C)C)CO2"}, {"compound_id": 3247380, "pref_name": "9,10-ANTHRACENEDIONE, 2-CHLORO-1,4-DIHYDROXY-", "inchikey": "UJCPMVFRZRPROL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClO4/c15-8-5-9(16)10-11(14(8)19)13(18)7-4-2-1-3-6(7)12(10)17/h1-5,16,19H", "smiles": "Oc1cc(Cl)c(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3193569, "pref_name": "ADENYLYL-(3'-5')-ADENOSINE 3'-MONOPHOSPHATE", "inchikey": "ABDWNIRZBUVFHC-UHFFFAOYSA-N", "inchi": "InChI=1/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(32)13(7(1-31)40-19)43-45(37,38)39-2-8-14(42-44(34,35)36)12(33)20(41-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)", "smiles": "O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OC2C(O)C(OC2CO)N3C=NC=4C(=NC=NC43)N)N5C=NC=6C(=NC=NC65)N"}, {"compound_id": 3205246, "pref_name": "DIPHENYLSULFONE", "inchikey": "KZTYYGOKRVBIMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "O=S(=O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3446958, "pref_name": "(+/-)-O-ANTI-1-(2-CHLOROBENZYLOXY)-2-N-PENTYL-2,3-EPOXYCYCLOPENTANE", "inchikey": "MODVOZROLCUPOG-ZACQAIPSSA-N", "inchi": "InChI=1S/C17H23ClO2/c1-2-3-6-11-17-15(9-10-16(17)20-17)19-12-13-7-4-5-8-14(13)18/h4-5,7-8,15-16H,2-3,6,9-12H2,1H3/t15-,16-,17+/m1/s1", "smiles": "CCCCC[C@@]12O[C@@H]1CC[C@H]2OCc3ccccc3Cl"}, {"compound_id": 3240002, "pref_name": "DIOCTYL OXALATE", "inchikey": "PEJVLWCOQVHCAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O4/c1-3-5-7-9-11-13-15-21-17(19)18(20)22-16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCOC(=O)C(=O)OCCCCCCCC"}, {"compound_id": 3208549, "pref_name": "ETHANE, 1,1'-OXYBIS[2-BROMO-", "inchikey": "FOZVXADQAHVUSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8Br2O/c5-1-3-7-4-2-6/h1-4H2", "smiles": "BrCCOCCBr"}, {"compound_id": 3194147, "pref_name": "1-BENZYL-N-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]-L-HISTIDINE", "inchikey": "AZBCBZPTQNYCPF-SANMLTNESA-N", "inchi": "InChI=1/C28H25N3O4/c32-27(33)26(14-20-16-31(18-29-20)15-19-8-2-1-3-9-19)30-28(34)35-17-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,16,18,25-26H,14-15,17H2,(H,30,34)(H,32,33)", "smiles": "O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC=4N=CN(C4)CC=5C=CC=CC5"}, {"compound_id": 3237085, "pref_name": "1-OCTANAMINIUM, N,N-DIMETHYL-N-OCTYL-, CHLORIDE (1:1)", "inchikey": "FARBQUXLIQOIDY-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H40N.ClH/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;/h5-18H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCC[N+](C)(C)CCCCCCCC"}, {"compound_id": 3433634, "pref_name": "METHYL(E,E)-3-METHOXY-2-[2-((((1-(6-METHYL-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL)PHENYL]PROPENOATE", "inchikey": "COXTUQMJIIOYFN-QKRDDRSYSA-N", "inchi": "InChI=1S/C24H25NO4/c1-16-9-10-18-12-20(13-21(18)11-16)17(2)25-29-14-19-7-5-6-8-22(19)23(15-27-3)24(26)28-4/h5-12,15H,13-14H2,1-4H3/b23-15+,25-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/C)\\C2=Cc3ccc(C)cc3C2"}, {"compound_id": 3212283, "pref_name": "4-HYDROXY-BETA-THUJONE", "inchikey": "QCIUNUUHBWFYTD-QNSHHTMESA-N", "inchi": "InChI=1S/C10H16O2/c1-6(2)10-4-7(10)9(3,12)8(11)5-10/h6-7,12H,4-5H2,1-3H3/t7-,9-,10+/m1/s1", "smiles": "CC(C)[C@]12C[C@@H]2[C@](C)(C(=O)C1)O"}, {"compound_id": 3205703, "pref_name": "8-(SEC-BUTYL)-1,2,3,4-TETRAHYDROQUINOLINE", "inchikey": "LGODJGHQMMHAHW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-3-10(2)12-8-4-6-11-7-5-9-14-13(11)12/h4,6,8,10,14H,3,5,7,9H2,1-2H3", "smiles": "C=1C=C2C(NCCC2)=C(C1)C(C)CC"}, {"compound_id": 3248409, "pref_name": "2-(CHLOROMETHYL)NAPHTHALENE", "inchikey": "MPCHQYWZAVTABQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Cl/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2", "smiles": "ClCc1cc2ccccc2cc1"}, {"compound_id": 3253775, "pref_name": "2,6-DINITROTOLUENE", "inchikey": "XTRDKALNCIHHNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3", "smiles": "Cc1c(cccc1N(=O)=O)N(=O)=O"}, {"compound_id": 2322347, "pref_name": "FURSULTIAMINE", "inchikey": "JTLXCMOFVBXEKD-FOWTUZBSSA-N", "inchi": "InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+", "smiles": "C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N"}, {"compound_id": 3208567, "pref_name": "5-AMINO-3,4-DIMETHYLISOXAZOLE", "inchikey": "PYNDWPFZDQONDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O/c1-3-4(2)7-8-5(3)6/h6H2,1-2H3", "smiles": "Cc1noc(N)c1C"}, {"compound_id": 3238232, "pref_name": "1-PHENYLETHYL ISOBUTYRATE", "inchikey": "JZCCYSDOUYQZMW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3", "smiles": "O=C(OC(C=1C=CC=CC1)C)C(C)C"}, {"compound_id": 3233720, "pref_name": "\u0391-CUBEBENE", "inchikey": "XUEHVOLRMXNRKQ-KHMAMNHCSA-N", "inchi": "InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1", "smiles": "[H][C@]12[C@@H](CC[C@@H](C)[C@]11CC=C(C)[C@]21[H])C(C)C"}, {"compound_id": 3201528, "pref_name": "4'-(CHLOROACETYL)ACETANILIDE", "inchikey": "VMMDOCYDNRLESP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNO2/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11/h2-5H,6H2,1H3,(H,12,13)", "smiles": "CC(=O)Nc1ccc(cc1)C(=O)CCl"}, {"compound_id": 3239965, "pref_name": "9-DECENAMIDE, N,N-DIMETHYL-", "inchikey": "TZTFSSQVWNZQQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4H,1,5-11H2,2-3H3", "smiles": "CN(C)C(=O)CCCCCCCC=C"}, {"compound_id": 3254932, "pref_name": "4,4'-DIMETHOXY[1,1'-BIPHENYL]-2,2',5,5'-TETRAYL TETRAACETATE", "inchikey": "QBGAHSSWDUWJMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22O10/c1-11(23)29-17-9-19(27-5)21(31-13(3)25)7-15(17)16-8-22(32-14(4)26)20(28-6)10-18(16)30-12(2)24/h7-10H,1-6H3", "smiles": "CC(=O)OC1=CC(=C(C=C1C2=CC(=C(C=C2OC(=O)C)OC)OC(=O)C)OC(=O)C)OC"}, {"compound_id": 3447256, "pref_name": "(3R,4AR,4BS,7AS,10'S,12AR)-4A-METHYL-3-((S)-TETRAHYDROFURAN-3-YL)DECAHYDROISOBENZOFURO[4-F]ISOCHROMENE-1,8(3H,4BH)-DIONE", "inchikey": "DSNLWANFUAKFMP-OBMGJBFTSA-N", "inchi": "InChI=1S/C20H28O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h12-16H,2-11H2,1H3/t12?,13-,14+,15+,16-,19-,20+/m0/s1", "smiles": "C[C@]12C[C@@H](OC(=O)[C@@H]1CC[C@@]34COC(=O)[C@H]3CCC[C@@H]24)C5CCOC5"}, {"compound_id": 3238304, "pref_name": "ACETONITRILE, ANILINO- (8CI)", "inchikey": "KAXCEFLQAYFJKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,7H2", "smiles": "N#CCNc1ccccc1"}, {"compound_id": 3439801, "pref_name": "8-(4-CHLOROBENZYLOXY)-5,6-DIHYDRO-4HBENZO[F][1,2,4]TRIAZOLO[4,3-A]AZEPINE", "inchikey": "XKBVGRHIPKCKHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN3O/c19-15-6-4-13(5-7-15)11-23-16-8-9-17-14(10-16)2-1-3-18-21-20-12-22(17)18/h4-10,12H,1-3,11H2", "smiles": "Clc1ccc(COc2ccc3c(CCCc4nncn34)c2)cc1"}, {"compound_id": 3447340, "pref_name": "ERIOCEPHALIN", "inchikey": "MVZLPYVWRQUGCU-DJPPUYHISA-N", "inchi": "InChI=1S/C24H30O9/c1-13-19(27)20(28)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(16-6-8-29-10-16)33-21(23)32-15(3)26/h6,8,10,13,17-19,21,27H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,19-,21-,22+,23-,24-/m1/s1", "smiles": "C[C@@H]1[C@@H](O)C(=O)[C@@]2(COC(=O)C)[C@H](CCC[C@]23CO3)[C@@]14C[C@H](O[C@H]4OC(=O)C)c5cocc5"}, {"compound_id": 2324246, "pref_name": "PIDOLIC ACID", "inchikey": "ODHCTXKNWHHXJC-VKHMYHEASA-N", "inchi": "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1", "smiles": "O=C1CC[C@@H](C(=O)O)N1"}, {"compound_id": 3225447, "pref_name": "1,3-PROPANEDIONE, 1-(2-HYDROXYPHENYL)-3-(4-METHOXYPHENYL)-", "inchikey": "POADMRQYSLLTGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-20-12-8-6-11(7-9-12)15(18)10-16(19)13-4-2-3-5-14(13)17/h2-9,17H,10H2,1H3", "smiles": "COc1ccc(cc1)C(=O)CC(=O)c1c(O)cccc1"}, {"compound_id": 3440275, "pref_name": "2-[2-(5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YLSULFANYLMETHYL)PHENYL]-3-METHOXYACRYLIC ACID METHYL ESTER", "inchikey": "IKXPWJBFCKIHDZ-MHWRWJLKSA-N", "inchi": "InChI=1S/C19H20N4O3S/c1-12-9-13(2)23-18(20-12)21-19(22-23)27-11-14-7-5-6-8-15(14)16(10-25-3)17(24)26-4/h5-10H,11H2,1-4H3/b16-10+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CSc2nc3nc(C)cc(C)n3n2"}, {"compound_id": 3219551, "pref_name": "DIETHYL 3-METHYLPYRAZOL-5-YL PHOSPHATE", "inchikey": "CDCTYRNLXFEDHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N2O4P/c1-4-12-15(11,13-5-2)14-8-6-7(3)9-10-8/h6H,4-5H2,1-3H3,(H,9,10)", "smiles": "CCO[P](=O)(OCC)Oc1cc(C)[nH]n1"}, {"compound_id": 3448595, "pref_name": "RAC-4-METHYL-2-(3-(TRIFLUOROMETHYL)BENZYL)MORPHOLIN-3-ONE", "inchikey": "XQCRMYAQKALQIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14F3NO2/c1-17-5-6-19-11(12(17)18)8-9-3-2-4-10(7-9)13(14,15)16/h2-4,7,11H,5-6,8H2,1H3", "smiles": "CN1CCOC(Cc2cccc(c2)C(F)(F)F)C1=O"}, {"compound_id": 3197912, "pref_name": "3-(5,5-DIMETHYL-6-METHYLENEBICYCLO[2.2.1]HEPT-2-YL)CYCLOHEXAN-1-OL", "inchikey": "WAOIYASNEPKFIG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h11-15,17H,1,4-9H2,2-3H3", "smiles": "OC1CCCC(C1)C2CC3CC2C(=C)C3(C)C"}, {"compound_id": 3451934, "pref_name": "1-ETHYL-6-FLUORO-1,4-DIHYDRO-7-[4-((5-NITROFURAN-2-YL)METHYL)PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "VLXKZORCAACQQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21FN4O6/c1-2-24-12-15(21(28)29)20(27)14-9-16(22)18(10-17(14)24)25-7-5-23(6-8-25)11-13-3-4-19(32-13)26(30)31/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,28,29)", "smiles": "CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(Cc4oc(cc4)[N+](=O)[O-])CC3"}, {"compound_id": 3247243, "pref_name": "TRISODIUM 4-AMINO-5-HYDROXY-3-[[4'-[[4-HYDROXY-2-[(O-TOLYL)AMINO]PHENYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "GJRUEHLEWXORDW-UHFFFAOYSA-K", "inchi": "InChI=1/C41H32N8O11S3.3Na/c1-23-4-2-3-5-32(23)43-34-22-30(50)16-19-33(34)47-44-27-10-6-24(7-11-27)25-8-12-28(13-9-25)45-48-39-35(62(55,56)57)20-26-21-36(63(58,59)60)40(41(51)37(26)38(39)42)49-46-29-14-17-31(18-15-29)61(52,53)54;;;/h2-22,43,50-51H,42H2,1H3,(H,52,53,54)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(C=C4)C=5C=CC(N=NC6=CC=C(O)C=C6NC=7C=CC=CC7C)=CC5)C3N)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3205557, "pref_name": "(3\u0392,5\u0392,22\u0391,25S)-3,22-DIHYDROXYFUROSTAN-26-YL \u0392-D-GLUCOPYRANOSIDE (ASPARAGOSIDE B)", "inchikey": "FBJYDOQUXQMQSS-TXUJEBAWSA-N", "inchi": "InChI=1S/C33H56O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,34-39H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1", "smiles": "C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O"}, {"compound_id": 3208819, "pref_name": "4-ACETAMIDO-5-HYDROXY-2,7-NAPHTHALENEDISULFONIC ACID", "inchikey": "DACUJXBUANTBKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO8S2/c1-6(14)13-10-4-8(22(16,17)18)2-7-3-9(23(19,20)21)5-11(15)12(7)10/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)", "smiles": "CC(=O)Nc1cc(cc2cc(cc(O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3445243, "pref_name": "4-BROMOBENZOIC ACID 3,3-DIETHYL-4,5-DIHYDRO-2-OXOFURAN-5-YLETHYL ESTER", "inchikey": "JFWIGHCRTBMZKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21BrO4/c1-3-17(4-2)11-14(22-16(17)20)9-10-21-15(19)12-5-7-13(18)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3", "smiles": "CCC1(CC)CC(CCOC(=O)c2ccc(Br)cc2)OC1=O"}, {"compound_id": 3249745, "pref_name": "3-[[9,10-DIHYDRO-9,10-DIOXO-4-[(P-TOLYL)AMINO]-1-ANTHRYL]AMINOPROPYL]TRIMETHYLAMMONIUM METHYL SULPHATE", "inchikey": "BFNZVYWRXDMFFM-UHFFFAOYSA-O", "inchi": "InChI=1S/C27H29N3O2/c1-18-10-12-19(13-11-18)29-23-15-14-22(28-16-7-17-30(2,3)4)24-25(23)27(32)21-9-6-5-8-20(21)26(24)31/h5-6,8-15H,7,16-17H2,1-4H3,(H-,28,29,31,32)/p+1", "smiles": "CO[S]([O-])(=O)=O.Cc1ccc(Nc2ccc(NCCC[N+](C)(C)C)c3C(=O)c4ccccc4C(=O)c23)cc1"}, {"compound_id": 3427408, "pref_name": "1,1,1-TRIFLUORO-3-((3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)(3-(4-(TRIFLUOROMETHOXY)PHENOXY)PHENYL)AMINO)PROPAN-2-OL ", "inchikey": "SNRMXQQMSCCTPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19F10NO4/c26-22(27)24(31,32)39-20-6-1-3-15(11-20)13-36(14-21(37)23(28,29)30)16-4-2-5-19(12-16)38-17-7-9-18(10-8-17)40-25(33,34)35/h1-12,21-22,37H,13-14H2", "smiles": "OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3ccc(OC(F)(F)F)cc3)c2)C(F)(F)F"}, {"compound_id": 3250364, "pref_name": "MAHP", "inchikey": "CSMLDYVDBBFUJF-MXAVVETBSA-N", "inchi": "InChI=1S/C19H30N6O5S/c1-11(23-17(27)13(20)5-7-31-2)16(26)24-14(8-12-9-21-10-22-12)18(28)25-6-3-4-15(25)19(29)30/h9-11,13-15H,3-8,20H2,1-2H3,(H,21,22)(H,23,27)(H,24,26)(H,29,30)/t11-,13-,14-,15-/m0/s1", "smiles": "CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O"}, {"compound_id": 3229751, "pref_name": "6\u00df-CHLORO-9\u00df,10A-PREGN-4-ENE-3,20-DIONE", "inchikey": "ICTXWOSKTZKFBH-XHOBZQISSA-N", "inchi": "InChI=1/C21H29ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19H,4-9,11H2,1-3H3", "smiles": "O=C1C=C2C(Cl)CC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1"}, {"compound_id": 3239097, "pref_name": "SPIROXASONE", "inchikey": "XKCGICBTWRNUCL-KIEAKMPYSA-N", "inchi": "InChI=1S/C24H34O3S/c1-15(25)28-20-14-16-13-17(26)5-9-22(16,2)18-6-10-23(3)19(21(18)20)7-11-24(23)8-4-12-27-24/h13,18-21H,4-12,14H2,1-3H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1", "smiles": "CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCCO5)[C@H]13"}, {"compound_id": 3222517, "pref_name": "BUTYL 2-HYDROXY-5-METHYL-4-OXOHEPTA-2,5-DIENOATE", "inchikey": "DVHRFWZHTSURSQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O4/c1-4-6-7-16-12(15)11(14)8-10(13)9(3)5-2/h5,8,14H,4,6-7H2,1-3H3", "smiles": "O=C(OCCCC)C(O)=CC(=O)C(=CC)C"}, {"compound_id": 3259753, "pref_name": "BENZENE, ISODODECYLPHENOXY-", "inchikey": "RSSGZIQBGCIYSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34O/c1-21(2)14-9-6-4-3-5-7-10-15-22-16-13-19-24(20-22)25-23-17-11-8-12-18-23/h8,11-13,16-21H,3-7,9-10,14-15H2,1-2H3", "smiles": "CC(C)CCCCCCCCCc1cccc(Oc2ccccc2)c1"}, {"compound_id": 3215463, "pref_name": "2,5-DIMETHYLPIPERAZINE-1,4-DIETHANOL", "inchikey": "VVURKMSVSTUWJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22N2O2/c1-9-7-12(4-6-14)10(2)8-11(9)3-5-13/h9-10,13-14H,3-8H2,1-2H3", "smiles": "OCCN1CC(N(CCO)CC1C)C"}, {"compound_id": 3428238, "pref_name": "ISONICOTINIC ACID HEPTYL ESTER", "inchikey": "MRYKDPMXKZAQTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-2-3-4-5-6-11-16-13(15)12-7-9-14-10-8-12/h7-10H,2-6,11H2,1H3", "smiles": "CCCCCCCOC(=O)c1ccncc1"}, {"compound_id": 3193587, "pref_name": "2'-FLUORO-N-METHYL-4-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE", "inchikey": "OZOBAIOGYAVMGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14FN/c1-14-8-6-10(7-9-14)11-4-2-3-5-12(11)13/h2-6H,7-9H2,1H3", "smiles": "CN1CCC(=CC1)C1=CC=CC=C1F"}, {"compound_id": 3227938, "pref_name": "1-DECENE-1-SULFONIC ACID, SODIUM SALT (1:1)", "inchikey": "SVDCMXMRTJEAHD-MDZDMXLPSA-N", "inchi": "InChI=1S/C10H20O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h9-10H,2-8H2,1H3,(H,11,12,13)/b10-9+", "smiles": "CCCCCCCC/C=C/[S](O)(=O)=O"}, {"compound_id": 3259804, "pref_name": "DIHYDRO-3-(ISODODECENYL)FURAN-2,5-DIONE", "inchikey": "MFZOUWVHEQAVLP-PKNBQFBNSA-N", "inchi": "InChI=1S/C16H26O3/c1-13(2)10-8-6-4-3-5-7-9-11-14-12-15(17)19-16(14)18/h9,11,13-14H,3-8,10,12H2,1-2H3/b11-9+", "smiles": "CC(C)CCCCCCC/C=C/C1CC(=O)OC1=O"}, {"compound_id": 2124412, "pref_name": "LACTULOSE", "inchikey": "JCQLYHFGKNRPGE-FCVZTGTOSA-N", "inchi": "InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1", "smiles": "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 2324704, "pref_name": "NBI-921352", "inchikey": "UCSHINHOAVARGQ-SFHVURJKSA-N", "inchi": "InChI=1S/C22H25FN4O2S2/c1-16-10-21(31(28,29)25-22-14-30-15-24-22)19(23)11-20(16)26(2)18-8-9-27(13-18)12-17-6-4-3-5-7-17/h3-7,10-11,14-15,18,25H,8-9,12-13H2,1-2H3/t18-/m0/s1", "smiles": "Cc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1N(C)[C@H]1CCN(Cc2ccccc2)C1"}, {"compound_id": 3446857, "pref_name": "METHYL 5-CHLORO-6-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINATE", "inchikey": "NCEVRQPOEFAJPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl2F3N4O6/c1-29-13(24)5-2-7(15)12(20-4-5)21-10-8(22(25)26)3-6(14(17,18)19)9(16)11(10)23(27)28/h2-4H,1H3,(H,20,21)", "smiles": "COC(=O)c1cnc(Nc2c(cc(c(Cl)c2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])c(Cl)c1"}, {"compound_id": 3218081, "pref_name": "ETHANOL, 2-(2-PROPENYLOXY)-", "inchikey": "GCYHRYNSUGLLMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-2-4-7-5-3-6/h2,6H,1,3-5H2", "smiles": "OCCOCC=C"}, {"compound_id": 3199689, "pref_name": "ACETAMIDE, N,N'-M-PHENYLENEBIS- (6CI,7CI,8CI)", "inchikey": "UQVKNKXDSWRQJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2/c1-7(13)11-9-4-3-5-10(6-9)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)", "smiles": "CC(=O)Nc1cc(NC(=O)C)ccc1"}, {"compound_id": 3218714, "pref_name": "HOMOPIPRAMOL", "inchikey": "LBRVYMQOTUTVQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O/c28-20-19-26-14-5-13-25(17-18-26)15-6-16-27-23-9-3-1-7-21(23)11-12-22-8-2-4-10-24(22)27/h1-5,7-13,17-18,28H,6,14-16,19-20H2", "smiles": "OCCN1CC=CN(CCCN2c3ccccc3C=Cc4ccccc24)C=C1"}, {"compound_id": 3197521, "pref_name": "PTEROYLPENTAGLUTAMIC ACID", "inchikey": "IVSPPVMFGMVDLI-LSBAASHUSA-N", "inchi": "InChI=1S/C39H47N11O18/c40-39-49-31-30(33(58)50-39)43-19(16-42-31)15-41-18-3-1-17(2-4-18)32(57)48-24(38(67)68)8-13-28(54)46-22(36(63)64)6-11-26(52)44-20(34(59)60)5-10-25(51)45-21(35(61)62)7-12-27(53)47-23(37(65)66)9-14-29(55)56/h1-4,16,20-24,41H,5-15H2,(H,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,57)(H,55,56)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H3,40,42,49,50,58)/t20-,21-,22-,23-,24-/m0/s1", "smiles": "NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cnc2N1"}, {"compound_id": 3432307, "pref_name": "SODIUM CYANIDE", "inchikey": "MNWBNISUBARLIT-UHFFFAOYSA-N", "inchi": "InChI=1S/CN.Na/c1-2;/q-1;+1", "smiles": "[Na+].[C-]#N"}, {"compound_id": 3213080, "pref_name": "3-PHENYL-N-[N-[(PHENYLMETHOXY)CARBONYL]GLYCYL]-L-ALANINE", "inchikey": "FLGYJBNDDWLTQR-INIZCTEOSA-N", "inchi": "InChI=1/C19H20N2O5/c22-17(12-20-19(25)26-13-15-9-5-2-6-10-15)21-16(18(23)24)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,25)(H,21,22)(H,23,24)", "smiles": "O=C(OCC=1C=CC=CC1)NCC(=O)NC(C(=O)O)CC=2C=CC=CC2"}, {"compound_id": 3205403, "pref_name": "1,3-PROPANEDIAMINE, N-[3-[(2-ETHYLHEXYL)OXY]PROPYL]-", "inchikey": "BUTDSIPPSDVHKV-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H32N2O/c1-3-5-8-14(4-2)13-17-12-7-11-16-10-6-9-15/h14,16H,3-13,15H2,1-2H3/t14-/m1/s1", "smiles": "CCCCC(CC)COCCCNCCCN"}, {"compound_id": 3459075, "pref_name": "3-[(3-ETHOXY-BENZYLIDENE)-AMINO]-2-PHENYL-3H-QUINAZOLIN-4-ONE", "inchikey": "AVHKGHXKORMLJT-LFVJCYFKSA-N", "inchi": "InChI=1S/C23H19N3O2/c1-2-28-19-12-8-9-17(15-19)16-24-26-22(18-10-4-3-5-11-18)25-21-14-7-6-13-20(21)23(26)27/h3-16H,2H2,1H3/b24-16+", "smiles": "CCOc1cccc(\\C=N\\N2C(=O)c3ccccc3N=C2c4ccccc4)c1"}, {"compound_id": 3208342, "pref_name": "TETRASODIUM 2-[[4-[[4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-7-SULPHONATO-1-NAPHTHYL]AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]BENZENE-1,4-DISULPHONATE", "inchikey": "ADKNJTIHAWDJKQ-UHFFFAOYSA-J", "inchi": "InChI=1/C29H20ClN9O12S4.4Na/c30-27-33-28(31)35-29(34-27)32-21-6-7-23(19-11-14(52(40,41)42)1-4-17(19)21)37-36-22-8-9-24(20-12-15(53(43,44)45)2-5-18(20)22)38-39-25-13-16(54(46,47)48)3-10-26(25)55(49,50)51;;;;/h1-13H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H3,31,32,33,34,35);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=CC=C(N=NC3=CC=C(NC=4N=C(Cl)N=C(N4)N)C=5C=CC(=CC35)S(=O)(=O)[O-])C=6C=CC(=CC26)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-]"}, {"compound_id": 3446653, "pref_name": "N-(4-TERT-BUTYLPHENOXY)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "HHMHQGJLVZMTKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24F3N3O3/c1-22(2,3)16-8-10-18(11-9-16)32-28-20(30)19-13-29(4)27-21(19)31-14-15-6-5-7-17(12-15)23(24,25)26/h5-13H,14H2,1-4H3,(H,28,30)", "smiles": "Cn1cc(C(=O)NOc2ccc(cc2)C(C)(C)C)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3252068, "pref_name": "N,N'-BIS(2-HYDROXYETHYL)-2-NITRO-P-PHENYLENEDIAMINE", "inchikey": "HWQZRURILVPDGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O4/c14-5-3-11-8-1-2-9(12-4-6-15)10(7-8)13(16)17/h1-2,7,11-12,14-15H,3-6H2", "smiles": "OCCNc1ccc(NCCO)c(c1)[N+]([O-])=O"}, {"compound_id": 3436821, "pref_name": "5-HYDROXY-7-ISOPROPOXY-8-METHOXY-2-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "JNFKJALDRFBSPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O6/c1-11(2)25-17-10-15(22)18-14(21)9-16(26-20(18)19(17)24-4)12-5-7-13(23-3)8-6-12/h5-11,22H,1-4H3", "smiles": "COc1ccc(cc1)C2=CC(=O)c3c(O)cc(OC(C)C)c(OC)c3O2"}, {"compound_id": 3262255, "pref_name": "(-)-EPIGALLOCATECHIN GALLATE, 3P-HYDROXY-GLUCURONIDE", "inchikey": "WNLLMSQFYPFJGS-ZCRVWPRHSA-N", "inchi": "InChI=1S/C28H26O17/c29-10-5-12(30)11-7-18(43-27(41)9-2-13(31)19(34)14(32)3-9)24(42-16(11)6-10)8-1-15(33)20(35)17(4-8)44-28-23(38)21(36)22(37)25(45-28)26(39)40/h1-6,18,21-25,28-38H,7H2,(H,39,40)/t18-,21+,22+,23-,24-,25+,28-/m1/s1", "smiles": "c1c(cc(c(c1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O"}, {"compound_id": 3196234, "pref_name": "2-[(4-CHLORO-2-NITROPHENYL)AZO]-N-(4-CHLOROPHENYL)-3-OXOBUTYRAMIDE", "inchikey": "UTZPVJKRCMYHIT-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12Cl2N4O4/c1-9(23)15(16(24)19-12-5-2-10(17)3-6-12)21-20-13-7-4-11(18)8-14(13)22(25)26/h2-8,15H,1H3,(H,19,24)", "smiles": "O=C(NC1=CC=C(Cl)C=C1)C(N=NC2=CC=C(Cl)C=C2[N+](=O)[O-])C(=O)C"}, {"compound_id": 3257282, "pref_name": "HEXADECYL 6-METHYLHEPTANOATE", "inchikey": "OIKBVOIOVNEVJR-UHFFFAOYSA-N", "inchi": "InChI=1/C24H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-24(25)21-18-17-20-23(2)3/h23H,4-22H2,1-3H3", "smiles": "O=C(OCCCCCCCCCCCCCCCC)CCCCC(C)C"}, {"compound_id": 3238980, "pref_name": "2-PHENYLCROTONALDEHYDE", "inchikey": "DYAOGZLLMZQVHY-MBXJOHMKSA-N", "inchi": "InChI=1/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3", "smiles": "O=CC(=CC)C=1C=CC=CC1"}, {"compound_id": 3208177, "pref_name": "2-METHYLBUTYL VALERATE", "inchikey": "FOJKZJAPKUOYKR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-4-6-7-10(11)12-8-9(3)5-2/h9H,4-8H2,1-3H3", "smiles": "O=C(OCC(C)CC)CCCC"}, {"compound_id": 3200103, "pref_name": "AMINES, C18 SATURATED 2 EO", "inchikey": "YKWOAABTUJLGQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22-25-20-18-23/h2-23H2,1H3", "smiles": "NCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3208020, "pref_name": "3-[2-[2-[[4-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-1-NAPHTHYL]AMINO]ETHOXY]ETHOXY]PROPIONONITRILE", "inchikey": "GQAXXEGVBFWQPK-UHFFFAOYSA-N", "inchi": "InChI=1/C23H21ClN6O6/c24-19-14-16(29(31)32)15-22(30(33)34)23(19)28-27-21-7-6-20(17-4-1-2-5-18(17)21)26-9-11-36-13-12-35-10-3-8-25/h1-2,4-7,14-15,26H,3,9-13H2", "smiles": "N#CCCOCCOCCNC1=CC=C(N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=3C=CC=CC13"}, {"compound_id": 3242308, "pref_name": "METHYL HYDROGEN SEBACATE", "inchikey": "OSYQOBUUFRGFNG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)", "smiles": "O=C(O)CCCCCCCCC(=O)OC"}, {"compound_id": 3255401, "pref_name": "CUCURBITACIN E", "inchikey": "NDYMQXYDSVBNLL-MUYMLXPFSA-N", "inchi": "InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1", "smiles": "CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O"}, {"compound_id": 3234333, "pref_name": "5,6-DIMETHYLBENZIMIDAZOL-2-YLAMINE", "inchikey": "YPFQISHSXCFZMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H3,10,11,12)", "smiles": "Cc1cc2c(cc1C)nc(N)[nH]2"}, {"compound_id": 3432145, "pref_name": "SID14723897 ", "inchikey": "YUIHXKGKVSVIEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-11-7-9-13(10-8-11)15-14(16)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)", "smiles": "Cc1ccc(NC(=O)c2ccccc2)cc1"}, {"compound_id": 3233405, "pref_name": "CYCLOHEXENE, 4-(1-METHOXY-1-METHYLETHYL)-1-METHYL-", "inchikey": "YWJHQHJWHJRTAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-9-5-7-10(8-6-9)11(2,3)12-4/h5,10H,6-8H2,1-4H3", "smiles": "COC(C)(C)C1CCC(=CC1)C"}, {"compound_id": 3241788, "pref_name": "2-ACETYL-1-FURFURYLPYRROLE", "inchikey": "AYCBWOMKZDMMQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c1-9(13)11-5-2-6-12(11)8-10-4-3-7-14-10/h2-7H,8H2,1H3", "smiles": "CC(=O)c2cccn2Cc1ccco1"}, {"compound_id": 3209776, "pref_name": "PARA-HYDROXYROSIGLITAZONE", "inchikey": "AGQGGZNSVNKGDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O4S/c1-21(16-7-4-13(22)11-19-16)8-9-25-14-5-2-12(3-6-14)10-15-17(23)20-18(24)26-15/h2-7,11,15,22H,8-10H2,1H3,(H,20,23,24)", "smiles": "CN(CCOc1ccc(cc1)CC1C(=NC(=O)S1)O)c1ccc(cn1)O"}, {"compound_id": 3448524, "pref_name": "3-PHENYLFURAN-2,5-DIONE", "inchikey": "QZYCWJVSPFQUQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O3/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7/h1-6H", "smiles": "O=C1OC(=O)C(=C1)c2ccccc2"}, {"compound_id": 3220815, "pref_name": "DISODIUM 6-[[4-HYDROXY-3-[[[2-(METHYLOCTADECYLAMINO)-5-SULPHONATOPHENYL]AMINO]CARBONYL]-1-NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "VBGNPIRZRPOVDO-UHFFFAOYSA-L", "inchi": "InChI=1/C46H58N4O8S2.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-50(2)44-28-27-38(60(56,57)58)32-43(44)47-46(52)41-33-42(39-21-18-19-22-40(39)45(41)51)49-48-36-25-23-35-31-37(59(53,54)55)26-24-34(35)30-36;;/h18-19,21-28,30-33,51H,3-17,20,29H2,1-2H3,(H,47,52)(H,53,54,55)(H,56,57,58);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC(=CC=C1N(C)CCCCCCCCCCCCCCCCCC)S(=O)(=O)[O-])C=2C=C(N=NC=3C=CC4=CC(=CC=C4C3)S(=O)(=O)[O-])C=5C=CC=CC5C2O"}, {"compound_id": 3247688, "pref_name": "MCVA", "inchikey": "IFVHFRYOHFIXJA-JDFQIOQSSA-N", "inchi": "InChI=1S/C45H65N7O12/c123(2)3643(59)5137(45(62)63)27(6)39(55)4628(7)40(56)4832(181724(3)2125(4)34(6411)2231151312141631)26(5)38(54)4933(44(60)61)192035(53)52(10)30(9)42(58)4729(8)41(57)5036/h1218,21,23,2529,3234,3637H,9,1920,22H2,18,1011H3,(H,46,55)(H,47,58)(H,48,56)(H,49,54)(H,50,57)(H,51,59)(H,60,61)(H,62,63)/b1817+,2421+/t25,26,27,28,29+,32,33+,34,36,37+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(C)C)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3242471, "pref_name": "7-(\u00df-D-GLUCOPYRANOSYLOXY)-2-[3-(\u00df-D-GLUCOPYRANOSYLOXY)-4-HYDROXYPHENYL]-5-HYDROXY-4H-1-BENZOPYRAN-4-ONE", "inchikey": "BISZYPSIZGKOFA-IPOZFMEPSA-N", "inchi": "InChI=1/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2", "smiles": "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3195187, "pref_name": "2-ETHYLOCTAHYDRO-1-(NITROMETHYLENE)-1H-ISOINDOLE", "inchikey": "NGFPWRMWKFFWRD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18N2O2/c1-2-12-7-9-5-3-4-6-10(9)11(12)8-13(14)15/h8-10H,2-7H2,1H3", "smiles": "O=[N+]([O-])C=C1N(CC)CC2CCCCC12"}, {"compound_id": 3442356, "pref_name": "SODIUM O-METHYL(2,4-DICHLOROPHENOXYACETOXY)(PYRIDIN-2-YL)METHYLPHOSPHONATE", "inchikey": "QSIVSFURRSWELH-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H14Cl2NO6P.Na/c1-22-25(20,21)15(12-4-2-3-7-18-12)24-14(19)9-23-13-6-5-10(16)8-11(13)17;/h2-8,15H,9H2,1H3,(H,20,21);/q;+1/p-1", "smiles": "[Na+].COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c2ccccn2"}, {"compound_id": 3430077, "pref_name": "FRAXINELLONE", "inchikey": "XYYAFLHHHZVPRN-GXTWGEPZSA-N", "inchi": "InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CCC1"}, {"compound_id": 3247671, "pref_name": "ARNICOLIDE D", "inchikey": "NZESEVTYUVXOTC-APDQSUQKSA-N", "inchi": "InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10-13,15-16H,1,8H2,2-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1", "smiles": "C[C@H]1[C@@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]2OC(=O)C(C)=C)OC1=O"}, {"compound_id": 3429182, "pref_name": "ETHOXYCOUMARIN", "inchikey": "LIFAQMGORKPVDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3", "smiles": "CCOc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3445390, "pref_name": "4-(4-(DIMETHYLAMINO)PHENYL)-N-(4-METHOXYPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "SZJKGTDJFGVFAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O3/c1-13-18(20(26)23-15-7-11-17(28-4)12-8-15)19(24-21(27)22-13)14-5-9-16(10-6-14)25(2)3/h5-12,19H,1-4H3,(H,23,26)(H2,22,24,27)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c3ccc(cc3)N(C)C)cc1"}, {"compound_id": 3259417, "pref_name": "2,3,4,5-TETRACHLORO-4'-BIPHENYLOL", "inchikey": "RESKVBRHSNTJNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H", "smiles": "Oc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3205931, "pref_name": "(P-CHLOROPHENOXY)ISOBUTYROYL CHLORIDE", "inchikey": "OODRWLGKUBMFLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10Cl2O2/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3", "smiles": "O=C(Cl)C(OC1=CC=C(Cl)C=C1)(C)C"}, {"compound_id": 3241752, "pref_name": "FATTY ACIDS, C5-9, ESTERS WITH PENTAERYTHRITOL", "inchikey": "VVSFUPBJVHRTPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O5/c1-2-3-4-9(14)15-8-10(5-11,6-12)7-13/h11-13H,2-8H2,1H3", "smiles": "CCCCC(=O)OCC(CO)(CO)CO"}, {"compound_id": 3459640, "pref_name": "5-(2-PHENYLTHIAZOLE-4-YL)[1,3,4]OXADIAZOLE-2-AMINE", "inchikey": "YNWHDWDTWQHETN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N4OS/c12-11-15-14-9(16-11)8-6-17-10(13-8)7-4-2-1-3-5-7/h1-6H,(H2,12,15)", "smiles": "Nc1oc(nn1)c2csc(n2)c3ccccc3"}, {"compound_id": 3248055, "pref_name": "4-(TRIFLUOROMETHYL)PHENOL", "inchikey": "BAYGVMXZJBFEMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H", "smiles": "Oc1ccc(C(F)(F)F)cc1"}, {"compound_id": 3244737, "pref_name": "12H-BENZO[A]PHENOTHIAZINE", "inchikey": "PGIGZWJIJSINOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11NS/c1-2-6-12-11(5-1)9-10-15-16(12)17-13-7-3-4-8-14(13)18-15/h1-10,17H", "smiles": "N1c2c(Sc3c1c1c(cccc1)cc3)cccc2"}, {"compound_id": 3236186, "pref_name": "C13-AE9S", "inchikey": "CBIMCCAGIVDGKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O13S/c1-2-3-4-5-6-7-8-9-10-11-12-13-35-14-15-36-16-17-37-18-19-38-20-21-39-22-23-40-24-25-41-26-27-42-28-29-43-30-31-44-45(32,33)34/h2-31H2,1H3,(H,32,33,34)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3445899, "pref_name": "2-(3-METHYLTHIOPHEN-2YL)-1H-ANTHRA[1,2-D]IMIDAZOLE-6,11-DIONE", "inchikey": "WBNLNVDGCGLAMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12N2O2S/c1-10-8-9-25-19(10)20-21-14-7-6-13-15(16(14)22-20)18(24)12-5-3-2-4-11(12)17(13)23/h2-9H,1H3,(H,21,22)", "smiles": "Cc1ccsc1c2nc3ccc4C(=O)c5ccccc5C(=O)c4c3[nH]2"}, {"compound_id": 3250478, "pref_name": "1,2-ETHANEDIAMINE, N-ETHYL-N',N'-DIMETHYL-N-PHENYL-", "inchikey": "FWAWELGQRMERND-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2/c1-4-14(11-10-13(2)3)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3", "smiles": "CCN(CCN(C)C)c1ccccc1"}, {"compound_id": 3244248, "pref_name": "1,1,1,3,3,3-HEXAFLUOROPROPANE-2,2-DIOL", "inchikey": "AKVXSYUWYXOLMY-UHFFFAOYSA-N", "inchi": "InChI=1/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H", "smiles": "FC(F)(F)C(O)(O)C(F)(F)F"}, {"compound_id": 3436616, "pref_name": "N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(2-METHYL-6-METHOXYQUINOLINE-4-YL)HYDRAZINE", "inchikey": "VTDSCYHWBUBRDL-OJIFYOCTSA-N", "inchi": "InChI=1S/C33H39N3O6/c1-19-6-12-27-21(3)30(39-31-33(27)26(19)14-15-32(4,40-31)41-42-33)38-23-9-7-22(8-10-23)18-34-36-29-16-20(2)35-28-13-11-24(37-5)17-25(28)29/h7-11,13,16-19,21,26-27,30-31H,6,12,14-15H2,1-5H3,(H,35,36)/b34-18+/t19-,21-,26+,27+,30+,31-,32-,33-/m1/s1", "smiles": "COc1ccc2nc(C)cc(N\\N=C\\c3ccc(O[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)cc3)c2c1"}, {"compound_id": 3250124, "pref_name": "ETHYL 5-METHYL-2,4-DIOXOHEXANOATE", "inchikey": "HBJPUWYQVWIKSD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O4/c1-4-13-9(12)8(11)5-7(10)6(2)3/h6H,4-5H2,1-3H3", "smiles": "O=C(OCC)C(=O)CC(=O)C(C)C"}, {"compound_id": 3457332, "pref_name": "4-CHLOROPHENYL{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}CARBAMATE", "inchikey": "HOUWELIAQNWSMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23ClFN3O5/c24-15-1-5-19(6-2-15)33-22(31)26-17-9-11-23(12-10-17)20(29)28(21(30)27-23)13-14-32-18-7-3-16(25)4-8-18/h1-8,17H,9-14H2,(H,26,31)(H,27,30)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NC(=O)Oc4ccc(Cl)cc4)C2=O)cc1"}, {"compound_id": 3239063, "pref_name": "2,6-DICHLORO-N-(2,6-DIMETHYLPHENYL)HEXANAMIDE", "inchikey": "JHPMUNZBGKBWPW-UHFFFAOYSA-N", "smiles": "Cc1cccc(C)c1NC(=O)C(Cl)CCCCCl"}, {"compound_id": 3430788, "pref_name": "2-(2-(4-(4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)PHENOXY)ETHYLAMINO)ETHANOL", "inchikey": "RFITULQKTDMTCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O3/c1-30-19-4-2-3-16(13-19)20-14-28(23-21(20)22(24)26-15-27-23)17-5-7-18(8-6-17)31-12-10-25-9-11-29/h2-8,13-15,25,29H,9-12H2,1H3,(H2,24,26,27)", "smiles": "COc1cccc(c1)c2cn(c3ccc(OCCNCCO)cc3)c4ncnc(N)c24"}, {"compound_id": 3451886, "pref_name": "BENZYLOXYMETHYL-3-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "QYAIENKFWDABMA-NSPIFIKESA-N", "inchi": "InChI=1S/C14H14N2O2.ClH/c17-15-9-14-7-4-8-16(10-14)12-18-11-13-5-2-1-3-6-13;/h1-10H,11-12H2;1H/b15-9+;", "smiles": "[Cl-].O\\N=C\\c1ccc[n+](COCc2ccccc2)c1"}, {"compound_id": 3447269, "pref_name": "THAPOXEPINE A", "inchikey": "FMHVIGUSSUUWEI-NZCFYVQDSA-N", "inchi": "InChI=1S/C35H36N2O10/c1-19(2)32(39)36-25-11-8-16-37(25)33(40)27-28(20-9-6-5-7-10-20)35(34(41)42,21-12-14-22(43-3)15-13-21)47-23-17-24-30(46-18-45-24)31(44-4)26(23)29(27)38/h5-7,9-10,12-15,17,19,25,27-28H,8,11,16,18H2,1-4H3,(H,36,39)(H,41,42)/t25?,27-,28-,35+/m1/s1", "smiles": "COc1ccc(cc1)[C@@]2(Oc3cc4OCOc4c(OC)c3C(=O)[C@@H]([C@H]2c5ccccc5)C(=O)N6CCCC6NC(=O)C(C)C)C(=O)O"}, {"compound_id": 3213624, "pref_name": "3-(PERFLUORO(11-METHYL)DODECYL)-2-HYDROXYPROPYL PROPENOATE", "inchikey": "KFXCWKVNSWWAAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H9F27O3/c1-2-6(48)49-4-5(47)3-7(20,21)9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)16(37,38)14(33,34)12(29,30)10(25,26)8(22,18(41,42)43)19(44,45)46/h2,5,47H,1,3-4H2", "smiles": "C(C(F)(F)C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(COC(C=C)=O)O"}, {"compound_id": 3244134, "pref_name": "L-THREOSE", "inchikey": "YTBSYETUWUMLBZ-IMJSIDKUSA-N", "inchi": "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1", "smiles": "OC[C@@H](O)[C@H](O)C=O"}, {"compound_id": 3431686, "pref_name": "3-PHENYL-6-(PYRIDIN-4-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "BHSCBQOHULFWOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N4/c1-2-4-14(5-3-1)16-10-20-17-11-19-15(12-21(16)17)13-6-8-18-9-7-13/h1-12H", "smiles": "c1ccc(cc1)c2cnc3cnc(cn23)c4ccncc4"}, {"compound_id": 3436920, "pref_name": "1-CYCLOHEXYL-3-{[2-(PYRIDIN-3-YL)PHENYL]METHYL}-UREA", "inchikey": "WVEVNGAQDMOZCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O/c23-19(22-17-9-2-1-3-10-17)21-14-16-7-4-5-11-18(16)15-8-6-12-20-13-15/h4-8,11-13,17H,1-3,9-10,14H2,(H2,21,22,23)", "smiles": "O=C(NCc1ccccc1c2cccnc2)NC3CCCCC3"}, {"compound_id": 3223769, "pref_name": "ALLYLCYCLOHEXANE", "inchikey": "KVOZXXSUSRZIKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16/c1-2-6-9-7-4-3-5-8-9/h2,9H,1,3-8H2", "smiles": "C=CCC1CCCCC1"}, {"compound_id": 2320004, "pref_name": "BENORILATE", "inchikey": "FEJKLNWAOXSSNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)", "smiles": "CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1"}, {"compound_id": 3248377, "pref_name": "2-HYDROXY-3-(2-HYDROXY-1-OXOPROPOXY)PROPYL OLEATE", "inchikey": "BWZLMHVNONMDSZ-KHPPLWFESA-N", "inchi": "InChI=1/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)29-19-22(26)20-30-24(28)21(2)25/h10-11,21-22,25-26H,3-9,12-20H2,1-2H3", "smiles": "O=C(OCC(O)COC(=O)C(O)C)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3245609, "pref_name": "2-BENZOTHIAZOLESULFENAMIDE, N-(1-METHYLETHYL)-", "inchikey": "VIHMZNMSEVOOPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2S2/c1-7(2)12-14-10-11-8-5-3-4-6-9(8)13-10/h3-7,12H,1-2H3", "smiles": "CC(C)NSc1nc2c(s1)cccc2"}, {"compound_id": 3242879, "pref_name": "5H-DIBENZO[A,D]CYCLOHEPTEN-5-ONE", "inchikey": "SNVTZAIYUGUKNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10H", "smiles": "O=c1c2ccccc2ccc2ccccc12"}, {"compound_id": 3433022, "pref_name": "2-CHLORO-5-((2-(5-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-1,5-DINITROPENTA-1,4-DIENYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)PYRIDINE", "inchikey": "FJZMKPKOMILCNM-DVPDCJRMSA-N", "inchi": "InChI=1S/C23H22Cl2N8O4/c24-20-6-4-16(12-28-20)14-30-10-8-26-22(30)18(32(34)35)2-1-3-19(33(36)37)23-27-9-11-31(23)15-17-5-7-21(25)29-13-17/h2-7,12-13H,1,8-11,14-15H2/b18-2+,19-3+", "smiles": "[O-][N+](=O)\\C(=C\\C\\C=C(/C1=NCCN1Cc2ccc(Cl)nc2)\\[N+](=O)[O-])\\C3=NCCN3Cc4ccc(Cl)nc4"}, {"compound_id": 3228727, "pref_name": "N1-[3-(DODECYLOXY)PROPYL]-1,3-PROPANEDIAMINE", "inchikey": "RQPAMHIHBHFBJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H40N2O/c1-2-3-4-5-6-7-8-9-10-11-17-21-18-13-16-20-15-12-14-19/h20H,2-19H2,1H3", "smiles": "CCCCCCCCCCCCOCCCNCCCN"}, {"compound_id": 2324337, "pref_name": "MOLIBRESIB", "inchikey": "AAAQFGUYHFJNHI-SFHVURJKSA-N", "inchi": "InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1", "smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21"}, {"compound_id": 3459552, "pref_name": "N,N',N''-(2,2',2''-NITRILOTRIS(ETHANE-2,1-DIYL)TRIS(3-HYDROXY-4-OXO-1,4-DIHYDROPYRIDINE-2-CARBOXAMIDE)", "inchikey": "MWGBKCZICGVWOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N7O9/c32-13-1-4-25-16(19(13)35)22(38)28-7-10-31(11-8-29-23(39)17-20(36)14(33)2-5-26-17)12-9-30-24(40)18-21(37)15(34)3-6-27-18/h1-6,35-37H,7-12H2,(H,25,32)(H,26,33)(H,27,34)(H,28,38)(H,29,39)(H,30,40)", "smiles": "OC1=C(NC=CC1=O)C(=O)NCCN(CCNC(=O)C2=C(O)C(=O)C=CN2)CCNC(=O)C3=C(O)C(=O)C=CN3"}, {"compound_id": 3256299, "pref_name": "OXALYLDIAMINOPROPIONIC ACID", "inchikey": "NEEQFPMRODQIKX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "NC(CNC(=O)C(O)=O)C(O)=O"}, {"compound_id": 3430233, "pref_name": "N-(4-METHOXYPHENYL)-2-(3-METHYL-2-(4-(TRIFLUOROMETHYL)PHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "WHGUZTZMYWRFHK-PLRJNAJWSA-N", "inchi": "InChI=1S/C20H18F3N3O2S/c1-26-16(11-18(27)24-14-7-9-17(28-2)10-8-14)12-29-19(26)25-15-5-3-13(4-6-15)20(21,22)23/h3-10,12H,11H2,1-2H3,(H,24,27)/b25-19-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(cc3)C(F)(F)F)\\N2C)cc1"}, {"compound_id": 3252345, "pref_name": "2-FLUORO-N-[2-HYDROXY-3-(METHYLPHENYLAMINO)PROPYL]BENZAMIDE", "inchikey": "UQRHIAUSRXRYMO-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19FN2O2/c1-20(13-7-3-2-4-8-13)12-14(21)11-19-17(22)15-9-5-6-10-16(15)18/h2-10,14,21H,11-12H2,1H3,(H,19,22)", "smiles": "O=C(NCC(O)CN(C=1C=CC=CC1)C)C=2C=CC=CC2F"}, {"compound_id": 3249563, "pref_name": "4-CHLOROBUTYRONITRILE", "inchikey": "ZFCFBWSVQWGOJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6ClN/c5-3-1-2-4-6/h1-3H2", "smiles": "ClCCCC#N"}, {"compound_id": 3194697, "pref_name": "CGA 205375", "inchikey": "NBYSKMWDHCZSIP-UHFFFAOYSA-N", "smiles": "C1=C(C=CC(=C1)OC2=CC=C(C(=C2)Cl)C(CN3C=NC=N3)O)Cl"}, {"compound_id": 3240152, "pref_name": "ISOPENTADECYL METHACRYLATE", "inchikey": "IADHOSOWVPXCGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O2/c1-17(2)15-13-11-9-7-5-6-8-10-12-14-16-21-19(20)18(3)4/h17H,3,5-16H2,1-2,4H3", "smiles": "CC(C)CCCCCCCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3217582, "pref_name": "6-CHLORO-N-CYCLOHEXYL-N'-(3-METHOXYPROPYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "RHRPNOHMMGIBHD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22ClN5O/c1-20-9-5-8-15-12-17-11(14)18-13(19-12)16-10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H2,15,16,17,18,19)", "smiles": "ClC=1N=C(N=C(N1)NC2CCCCC2)NCCCOC"}, {"compound_id": 3427917, "pref_name": "4-(8-FLUORO-7-METHOXY-3-TRIFLUOROMETHYL-5H-ISOTHIOCHROMENO[4,3-C]PYRAZOL-1-YL)-BENZENESULFONAMIDE ", "inchikey": "MGTLMNAGSMWLBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F4N3O3S2/c1-28-14-6-9-8-29-16-15(12(9)7-13(14)19)25(24-17(16)18(20,21)22)10-2-4-11(5-3-10)30(23,26)27/h2-7H,8H2,1H3,(H2,23,26,27)", "smiles": "COc1cc2CSc3c(c2cc1F)n(nc3C(F)(F)F)c4ccc(cc4)S(=O)(=O)N"}, {"compound_id": 3454578, "pref_name": "DODECYLDIMETHYLPHENOXYETHYLAMMONIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "DXPZTTVSEDIIJO-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H40NO.C8H6Cl2O3/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1-3H,4H2,(H,11,12)/q+1;/p-1", "smiles": "CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[O-]C(=O)COc2ccc(Cl)cc2Cl"}, {"compound_id": 3440428, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(3,4-DIMETHOXYPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "VAVMPZZRRTZGCP-XKOBLCKKSA-N", "inchi": "InChI=1S/C29H28O7/c1-32-19-25(29(31)35-4)24-11-6-5-8-22(24)18-36-23-10-7-9-21(17-23)26(30)14-12-20-13-15-27(33-2)28(16-20)34-3/h5-17,19H,18H2,1-4H3/b14-12+,25-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccc(OC)c(OC)c3"}, {"compound_id": 3443395, "pref_name": "4-(6-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-1-PHENYL-2-THIOXO-1,2,3,4,7,8 HEXAHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "YFEUFYDGYGCRDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3O2S/c1-14-10-11-18-15(12-14)13-17(23(29)25-18)22-21-19(8-5-9-20(21)28)27(24(30)26-22)16-6-3-2-4-7-16/h2-4,6-7,10-13,22H,5,8-9H2,1H3,(H,25,29)(H,26,30)", "smiles": "Cc1ccc2NC(=O)C(=Cc2c1)C3NC(=S)N(C4=C3C(=O)CCC4)c5ccccc5"}, {"compound_id": 3241568, "pref_name": "SEC-BUTYL BUTYRATE", "inchikey": "QJHDFBAAFGELLO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3", "smiles": "O=C(OC(C)CC)CCC"}, {"compound_id": 3254650, "pref_name": "DISODIUM SEBACATE", "inchikey": "NCXUIEDQTCQZRK-UHFFFAOYSA-L", "inchi": "InChI=1/C10H18O4.2Na/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;;/h1-8H2,(H,11,12)(H,13,14);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]C(=O)CCCCCCCCC(=O)[O-]"}, {"compound_id": 3238475, "pref_name": "1-METHOXYPIPERIDIN-4-OL", "inchikey": "SMXILXHGRZEYOP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO2/c1-9-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3", "smiles": "OC1CCN(OC)CC1"}, {"compound_id": 3219368, "pref_name": "OCTYLBENZENESULPHONIC ACID", "inchikey": "QWHHBVWZZLQUIH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O3S/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)18(15,16)17/h8-9,11-12H,2-7,10H2,1H3,(H,15,16,17)", "smiles": "O=S(=O)(O)C=1C=CC=CC1CCCCCCCC"}, {"compound_id": 3239142, "pref_name": "4-KETO MYRISTIC ACID", "inchikey": "OUVOKRXNCJSVKU-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCC(=O)CCC(=O)O"}, {"compound_id": 3238253, "pref_name": "(2S,3S,4S,5R)-6-[5,7-DIHYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-4-OXOCHROMEN-3-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "DIWWVZPWHQBEMJ-GWQNJANKSA-N", "inchi": "InChI=1S/C23H22O14/c1-33-11-3-7(4-12(34-2)14(11)26)19-20(15(27)13-9(25)5-8(24)6-10(13)35-19)36-23-18(30)16(28)17(29)21(37-23)22(31)32/h3-6,16-18,21,23-26,28-30H,1-2H3,(H,31,32)/t16-,17-,18+,21-,23?/m0/s1", "smiles": "COc1cc(cc(c1O)OC)c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3213245, "pref_name": "2,4-DI-TERT-PENTYLPHENOL", "inchikey": "WMVJWKURWRGJCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-7-15(3,4)12-9-10-14(17)13(11-12)16(5,6)8-2/h9-11,17H,7-8H2,1-6H3", "smiles": "CCC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)CC"}, {"compound_id": 3241024, "pref_name": "4-PROP-1-ENYLVERATROLE", "inchikey": "NNWHUJCUHAELCL-SNAWJCMRSA-N", "inchi": "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+", "smiles": "COc1ccc(C=CC)cc1OC"}, {"compound_id": 3442237, "pref_name": "N-(2,4-DIMETHYLPHENYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "WSJHNZJKVHZNNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3/c1-12-7-8-18(13(2)9-12)24-19-17(10-14(3)25-26-19)15-5-4-6-16(11-15)20(21,22)23/h4-11H,1-3H3,(H,24,26)", "smiles": "Cc1ccc(Nc2nnc(C)cc2c3cccc(c3)C(F)(F)F)c(C)c1"}, {"compound_id": 3227805, "pref_name": "BUTANEDIOIC ACID, BIS(PHENYLMETHYL) ESTER", "inchikey": "ODBOBZHTGBGYCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2", "smiles": "O=C(CCC(=O)OCc1ccccc1)OCc1ccccc1"}, {"compound_id": 3225189, "pref_name": "(2R,3S)-2-((R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY)-3-(4-FLUOROPHENYL)MORPHOLINE", "inchikey": "AFBDSAJOMZYQAI-CNOZUTPLSA-N", "inchi": "InChI=1S/C20H18F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28H,6-7H2,1H3/t11-,17+,18-/m1/s1", "smiles": "C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]1[C@H](c2ccc(cc2)F)NCCO1"}, {"compound_id": 3200389, "pref_name": "(P-DODECYLBENZYL)DIETHYL[2-[(1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "VIQPWVDEZNSQBN-UHFFFAOYSA-M", "inchi": "InChI=1/C28H48NO2.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-26-19-21-27(22-20-26)25-29(7-3,8-4)23-24-31-28(30)6-2;/h6,19-22H,2,5,7-18,23-25H2,1,3-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](CC1=CC=C(C=C1)CCCCCCCCCCCC)(CC)CC)C=C"}, {"compound_id": 3230295, "pref_name": "[(M-PENTADECYLPHENOXY)METHYL]OXIRANE", "inchikey": "FLMRHAZRTLGUHB-UHFFFAOYSA-N", "inchi": "InChI=1/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-22-17-15-18-23(19-22)25-20-24-21-26-24/h15,17-19,24H,2-14,16,20-21H2,1H3", "smiles": "O(C1=CC=CC(=C1)CCCCCCCCCCCCCCC)CC2OC2"}, {"compound_id": 3225493, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-(BENZOYLAMINO)-5-HYDROXY-", "inchikey": "RKKZDGOUSIOSIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO8S2/c19-15-9-13(28(24,25)26)7-11-6-12(27(21,22)23)8-14(16(11)15)18-17(20)10-4-2-1-3-5-10/h1-9,19H,(H,18,20)(H,21,22,23)(H,24,25,26)", "smiles": "Oc1c2c(NC(=O)c3ccccc3)cc(cc2cc(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3211674, "pref_name": "2,4,7,9-TETRAMETHYL-5-DECYNE-4,7-DIOL", "inchikey": "LXOFYPKXCSULTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3", "smiles": "OC(C#CC(O)(CC(C)C)C)(CC(C)C)C"}, {"compound_id": 3199540, "pref_name": "SULFURIC ACID, DIBUTYL ESTER", "inchikey": "LMEDOLJKVASKTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O4S/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCOS(=O)(=O)OCCCC"}, {"compound_id": 3447959, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(P-TOLYLOXYMETHYL)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WSSARVLUZBQPLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3O2/c1-4-19-20(23)21(26(3)25-19)22(27)24-13-16-7-9-17(10-8-16)14-28-18-11-5-15(2)6-12-18/h5-12H,4,13-14H2,1-3H3,(H,24,27)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(COc3ccc(C)cc3)cc2)c1Cl"}, {"compound_id": 3246435, "pref_name": "3,6-BIS[(4-BROMO-2-SULPHOPHENYL)AZO]-4,5-DIHYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "QJTJGSDSFNFCRT-UHFFFAOYSA-N", "inchi": "InChI=1/C22H14Br2N4O14S4/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,29-30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)", "smiles": "O=S(=O)(O)C1=CC(Br)=CC=C1N=NC2=C(O)C=3C(O)=C(N=NC4=CC=C(Br)C=C4S(=O)(=O)O)C(=CC3C=C2S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3246033, "pref_name": "2,2,4,4-TETRAMETHYL-1,3-CYCLOBUTANEDIYL BISMETHACRYLATE", "inchikey": "DGRRQUOLUFIUOH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24O4/c1-9(2)11(17)19-13-15(5,6)14(16(13,7)8)20-12(18)10(3)4/h13-14H,1,3H2,2,4-8H3", "smiles": "O=C(OC1C(C)(C)C(OC(=O)C(=C)C)C1(C)C)C(=C)C"}, {"compound_id": 3240487, "pref_name": "3-(4-{[1-(3-ETHOXYPHENYL)-2-(4-METHYLPHENYL)-1H-IMIDAZOL-4-YL]CARBONYL}PIPERAZIN-1-YL)NAPHTHALENE-1-CARBOXYLIC ACID", "inchikey": "HMGSYODAZJHCRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H32N4O4/c1-3-42-28-9-6-8-26(20-28)38-22-31(35-32(38)24-13-11-23(2)12-14-24)33(39)37-17-15-36(16-18-37)27-19-25-7-4-5-10-29(25)30(21-27)34(40)41/h4-14,19-22H,3,15-18H2,1-2H3,(H,40,41)", "smiles": "CCOC1=CC=CC(=C1)N2C=C(N=C2C3=CC=C(C=C3)C)C(=O)N4CCN(CC4)C5=CC6=CC=CC=C6C(=C5)C(=O)O"}, {"compound_id": 3202258, "pref_name": "2-PROPENE-1-SULFONIC ACID, 2-METHYL-, ION(1-)", "inchikey": "XEEYSDHEOQHCDA-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H8O3S/c1-4(2)3-8(5,6)7/h1,3H2,2H3,(H,5,6,7)/p-1", "smiles": "CC(=C)CS(=O)(=O)[O-]"}, {"compound_id": 3450319, "pref_name": "2-CHLORO-N-(1,1,3-TRIMETHYL-2,3-DIHYDRO-1H-INDEN-4-YL)NICOTINAMIDE", "inchikey": "KDJVKWYVUGSJQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN2O/c1-11-10-18(2,3)13-7-4-8-14(15(11)13)21-17(22)12-6-5-9-20-16(12)19/h4-9,11H,10H2,1-3H3,(H,21,22)", "smiles": "CC1CC(C)(C)c2cccc(NC(=O)c3cccnc3Cl)c12"}, {"compound_id": 3255573, "pref_name": "BUTANAMIDE, N,N'-1,4-PHENYLENEBIS[3-OXO-", "inchikey": "OWGNKUKYZPVEFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4/c1-9(17)7-13(19)15-11-3-5-12(6-4-11)16-14(20)8-10(2)18/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,20)", "smiles": "CC(=O)CC(=O)Nc1ccc(NC(=O)CC(C)=O)cc1"}, {"compound_id": 3226132, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENE-2-CARBOXYLIC ACID", "inchikey": "RDARSNURXMFGDV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O2/c12-11(13)8-4-9-6-1-2-7(3-6)10(9)5-8/h6-10H,1-5H2,(H,12,13)", "smiles": "OC(=O)C1CC2C3CCC(C3)C2C1"}, {"compound_id": 3218264, "pref_name": "OESTR-5(10)-ENE-3,17-DIONE", "inchikey": "RORYLAUXKSWMQL-CBZIJGRNSA-N", "inchi": "InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-16H,2-10H2,1H3", "smiles": "O=C1CC2=C(CC1)C3CCC4(C(=O)CCC4C3CC2)C"}, {"compound_id": 3244362, "pref_name": "2-ETHYLHEXYL CYCLOHEX-3-ENE-1-CARBOXYLATE", "inchikey": "OOBVOBFENTULJB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-7,13-14H,3-5,8-12H2,1-2H3", "smiles": "O=C(OCC(CC)CCCC)C1CC=CCC1"}, {"compound_id": 3432283, "pref_name": "N-ETHYL-N-(PYRIDIN-2-YLMETHYL)ETHANAMINE", "inchikey": "RLXNMHYUCLAIFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2/c1-3-12(4-2)9-10-7-5-6-8-11-10/h5-8H,3-4,9H2,1-2H3", "smiles": "CCN(CC)Cc1ccccn1"}, {"compound_id": 3256812, "pref_name": "METHYL 1-PHENYL-1H-IMIDAZOLE-5-CARBOXYLATE", "inchikey": "CKWUTWFZMPGKGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O2/c1-15-11(14)10-7-12-8-13(10)9-5-3-2-4-6-9/h2-8H,1H3", "smiles": "COC(=O)c1cncn1c1ccccc1"}, {"compound_id": 3446581, "pref_name": "N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-3-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "NJKLNLZJYFVDLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5ClF6N4O4/c14-8-6(13(18,19)20)4-7(23(25)26)9(10(8)24(27)28)22-11-5(12(15,16)17)2-1-3-21-11/h1-4H,(H,21,22)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncccc2C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3258166, "pref_name": "PHOSPHINIC ACID, METHYL-, BUTYL ESTER", "inchikey": "JUMDGYIOMFZJDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2P/c1-3-4-5-7-8(2)6/h3-5H2,1-2H3/q+1", "smiles": "CCCCO[P+](C)=O"}, {"compound_id": 3196403, "pref_name": "TRIMETHYL-3,6,9,12-TETRAAZATETRADECANE-1,14-DIAMINE", "inchikey": "KWWCPGKBUVGQAH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H34N6/c1-12(13(2,3)15)19-11-10-18-9-8-17-7-6-16-5-4-14/h12,16-19H,4-11,14-15H2,1-3H3", "smiles": "NCCNCCNCCNCCNC(C)C(N)(C)C"}, {"compound_id": 3242674, "pref_name": "(Z)-NONACOS-14-ENE", "inchikey": "WPSGBOIGKHHPCJ-OHYPFYFLSA-N", "inchi": "InChI=1/C29H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29H,3-26,28H2,1-2H3", "smiles": "C(=CCCCCCCCCCCCCCC)CCCCCCCCCCCCC"}, {"compound_id": 3455039, "pref_name": "(1S,2S,4S,5S,6R,7S,9R,12R)-4,6,12-TRIS(ACETYLOXY)-7-(BENZOYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-8-OXO-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-YL BENZOATE", "inchikey": "DUORFIPGITUHRG-LWDVMKGVSA-N", "inchi": "InChI=1S/C34H36O13/c1-18(35)42-23-17-32(6,41)34-27(43-19(2)36)24(31(4,5)47-34)25(38)28(45-30(40)22-15-11-8-12-16-22)33(34,46-20(3)37)26(23)44-29(39)21-13-9-7-10-14-21/h7-16,23-24,26-28,41H,17H2,1-6H3/t23-,24+,26-,27+,28+,32-,33+,34-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)C)C(=O)[C@@H](OC(=O)c4ccccc4)[C@]3(OC(=O)C)[C@H]1OC(=O)c5ccccc5"}, {"compound_id": 3202279, "pref_name": "SULFIDE, BENZYL 2-CHLOROETHYL", "inchikey": "UQSMMTFBNJUPGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8H2", "smiles": "ClCCSCc1ccccc1"}, {"compound_id": 3192905, "pref_name": "HEXADECAN-2-ONE", "inchikey": "XCXKZBWAKKPFCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCCC(=O)C"}, {"compound_id": 3241534, "pref_name": "CARBANOLATE", "inchikey": "FNAAOMSRAVKQGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO2/c1-6-4-5-8(9(11)7(6)2)14-10(13)12-3/h4-5H,1-3H3,(H,12,13)", "smiles": "CNC(=O)OC1=CC=C(C)C(C)=C1Cl;CNC(=O)Oc1ccc(C)c(C)c1Cl"}, {"compound_id": 3246837, "pref_name": "PENTOXYRESORUFIN", "inchikey": "ZPSOKQFFOYYPKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO3/c1-2-3-4-9-20-13-6-8-15-17(11-13)21-16-10-12(19)5-7-14(16)18-15/h5-8,10-11H,2-4,9H2,1H3", "smiles": "CCCCCOc1ccc2c(c1)oc1cc(=O)ccc1n2"}, {"compound_id": 3258049, "pref_name": "PHENYL PHOSPHORODICHLORIDATE", "inchikey": "TXFOLHZMICYNRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2O2P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H", "smiles": "ClP(=O)(Cl)Oc1ccccc1"}, {"compound_id": 3454924, "pref_name": "(E)-2-(2-((2,6-DICHLOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "DXAZNTGSCVBCTE-RCCKNPSSSA-N", "inchi": "InChI=1S/C17H16Cl2N2O3/c1-20-17(22)15(21-23-2)12-7-4-3-6-11(12)10-24-16-13(18)8-5-9-14(16)19/h3-9H,10H2,1-2H3,(H,20,22)/b21-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(Cl)cccc2Cl"}, {"compound_id": 3217025, "pref_name": "R-1,C-2,C-3,C-4-CYCLOPENTANE-1,2:3,4-TETRACARBOXYLIC DIANHYDRIDE", "inchikey": "NLWBEORDOPDUPM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6O6/c10-6-2-1-3-5(4(2)8(12)14-6)9(13)15-7(3)11/h2-5H,1H2", "smiles": "O=C1OC(=O)C2C1CC3C(=O)OC(=O)C32"}, {"compound_id": 3436629, "pref_name": "1-{5-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-3(P-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL}ETHANONE", "inchikey": "IKJNZRLIIBLRBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15Cl2N3O4/c1-12(27)25-19(11-18(24-25)13-2-5-15(6-3-13)26(28)29)21-9-8-20(30-21)14-4-7-16(22)17(23)10-14/h2-10,19H,11H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2oc(cc2)c3ccc(Cl)c(Cl)c3)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3447558, "pref_name": "2-(2-CHLOROACETAMIDO)-N-(3-ETHYLPHENYL)-3-(FURAN-2-YL)PROPANAMIDE", "inchikey": "XERFTUWNUMHJJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN2O3/c1-2-12-5-3-6-13(9-12)19-17(22)15(20-16(21)11-18)10-14-7-4-8-23-14/h3-9,15H,2,10-11H2,1H3,(H,19,22)(H,20,21)", "smiles": "CCc1cccc(NC(=O)C(Cc2occc2)NC(=O)CCl)c1"}, {"compound_id": 3255871, "pref_name": "UBIQUINONE 9", "inchikey": "UUGXJSBPSRROMU-WJNLUYJISA-N", "inchi": "InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+", "smiles": "COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C"}, {"compound_id": 2124989, "pref_name": "PIPERACILLIN SODIUM", "inchikey": "WCMIIGXFCMNQDS-IDYPWDAWSA-M", "inchi": "InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-1/t13-,14-,15+,20-;/m1./s1", "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O.[Na+]"}, {"compound_id": 3245173, "pref_name": "MACROSPORIN", "inchikey": "FKTPLNFTYJEAAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)17)16(20)14-11(15(9)19)4-8(21-2)5-13(14)18/h3-6,17-18H,1-2H3", "smiles": "CC1=C(C=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O"}, {"compound_id": 3247978, "pref_name": "ORTHOSULFAMURON", "inchikey": "UCDPMNSCCRBWIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N6O6S/c1-22(2)14(23)10-7-5-6-8-11(10)20-29(25,26)21-16(24)19-15-17-12(27-3)9-13(18-15)28-4/h5-9,20H,1-4H3,(H2,17,18,19,21,24)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2c(cccc2)C(=O)N(C)C)n1"}, {"compound_id": 3228114, "pref_name": "OCTADECANOIC ACID, 2-ETHYL-2-(HYDROXYMETHYL)-1,3-PROPANEDIYL ESTER", "inchikey": "CQDMCVJMVGGZHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H82O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)46-38-42(6-3,37-43)39-47-41(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h43H,4-39H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3208475, "pref_name": "SULFACHLOROPYRIDAZIN", "inchikey": "ODWMXYHUKDMPTR-UHFFFAOYSA-N", "smiles": "[Na+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ccc(Cl)nn1"}, {"compound_id": 3431084, "pref_name": "4-(6-(4-MORPHOLINOBENZYLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE", "inchikey": "MMVYDPKCKNBKDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N6O/c25-15-18-1-5-20(6-2-18)22-17-27-24-10-9-23(28-30(22)24)26-16-19-3-7-21(8-4-19)29-11-13-31-14-12-29/h1-10,17H,11-14,16H2,(H,26,28)", "smiles": "N#Cc1ccc(cc1)c2cnc3ccc(NCc4ccc(cc4)N5CCOCC5)nn23"}, {"compound_id": 3252760, "pref_name": "2-[4-[3-(DIBUTYLAMINO)PROPOXY]-3,5-DIMETHYLBENZOYL]-2-BENZOPYRONE HYDROCHLORIDE", "inchikey": "GZFXWQJOUHLCDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H39NO4/c1-5-7-16-30(17-8-6-2)18-11-19-33-27-22(3)20-25(21-23(27)4)28(31)29(32)15-14-24-12-9-10-13-26(24)34-29/h9-10,12-15,20-21,32H,5-8,11,16-19H2,1-4H3", "smiles": "[H+].[Cl-].CCCCN(CCCC)CCCOc1c(C)cc(cc1C)C(=O)C2(O)Oc3ccccc3C=C2"}, {"compound_id": 3454159, "pref_name": "(S)-N-SEC-BUTYL-2,3-DIMETHYL-5-[N'-(5 FLUORO-2-METHYLPHENYL)CARBAMOYL]-6-PYRAZINECARBOXAMIDE", "inchikey": "FBNIYTOAWGHEPJ-NSHDSACASA-N", "inchi": "InChI=1S/C19H23FN4O2/c1-6-11(3)21-18(25)16-17(23-13(5)12(4)22-16)19(26)24-15-9-14(20)8-7-10(15)2/h7-9,11H,6H2,1-5H3,(H,21,25)(H,24,26)/t11-/m0/s1", "smiles": "CC[C@H](C)NC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(F)ccc2C"}, {"compound_id": 2123497, "pref_name": "CLOFIBRATE", "inchikey": "KNHUKKLJHYUCFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3", "smiles": "CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1"}, {"compound_id": 3235223, "pref_name": "DISODIUM 8-[[3-[(ETHYLPHENYLAMINO)SULPHONYL]-4-METHYLPHENYL]AZO]-7-HYDROXYNAPHTHALENE-1,3-DISULPHONATE", "inchikey": "PAADLUNUXAUQFN-UHFFFAOYSA-L", "inchi": "InChI=1/C25H23N3O9S3.2Na/c1-3-28(19-7-5-4-6-8-19)38(30,31)22-14-18(11-9-16(22)2)26-27-25-21(29)12-10-17-13-20(39(32,33)34)15-23(24(17)25)40(35,36)37;;/h4-15,29H,3H2,1-2H3,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(O)C(N=NC3=CC=C(C(=C3)S(=O)(=O)N(C=4C=CC=CC4)CC)C)=C2C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3453158, "pref_name": "ETHYL 2-AMINO-4-(2,6-DICHLORO(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-CHLOROPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "XPWIQMXURNGZAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27Cl3N4O3/c1-4-39-28(38)25-23(19-12-15-11-17(31)7-10-20(15)34-26(19)32)24-21(13-29(2,3)14-22(24)37)36(27(25)33)35-18-8-5-16(30)6-9-18/h5-12,23,35H,4,13-14,33H2,1-3H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(Cl)cc2)C3=C(C1c4cc5cc(Cl)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3198075, "pref_name": "CARBANILIDE, 4,4'-DIMETHYLTHIO-", "inchikey": "ULNVBRUIKLYGDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2S/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17,18)", "smiles": "Cc1ccc(NC(=S)Nc2ccc(C)cc2)cc1"}, {"compound_id": 3218874, "pref_name": "DERACOXIB", "inchikey": "WAZQAZKAZLXFMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)", "smiles": "COc1ccc(cc1F)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)F"}, {"compound_id": 3216072, "pref_name": "1,4-[(3-(1-METHYLETHOXY)PROPYL]AMINO]ANTHRAQUINONE", "inchikey": "NASQZMNHJIPCSX-FXBPSFAMSA-N", "inchi": "InChI=1S/C20H21NO3/c1-13(2)24-11-5-10-21-17-8-9-18(22)16-12-14-6-3-4-7-15(14)20(23)19(16)17/h3-4,6-9,12-13,19H,5,10-11H2,1-2H3/b21-17-", "smiles": "CC(C)OCCCNC1=C2C(=O)c3ccccc3C=C2C(=O)C=C1"}, {"compound_id": 3448626, "pref_name": "15-NOREPILUBIMINOL", "inchikey": "ZFLAQNRXNIGIQD-RGDJUOJXSA-N", "inchi": "InChI=1S/C14H24O2/c1-9(2)11-4-5-14(8-11)10(3)6-12(15)7-13(14)16/h10-13,15-16H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14+/m1/s1", "smiles": "C[C@@H]1C[C@H](O)C[C@@H](O)[C@]12CC[C@H](C2)C(=C)C"}, {"compound_id": 3215883, "pref_name": "SUCROSE POLYLINOLE- ATE", "inchikey": "PACMATUKLHXEAV-HZJYTTRNSA-N", "inchi": "InChI=1S/C30H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)42-30(28(39)26(37)24(35)21(18-31)41-30)29(20-33)27(38)25(36)22(19-32)40-29/h6-7,9-10,21-22,24-28,31-33,35-39H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t21-,22-,24-,25-,26+,27+,28-,29+,30+/m1/s1", "smiles": "CCCCCC=C/C/C=CCCCCCCCC(=O)O[C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O"}, {"compound_id": 3201018, "pref_name": "2-HYDROXY-5-(1,1,3,3-TETRAMETHYLBUTYL)PHENYLMERCURY ACETATE", "inchikey": "YEWQCWVEXRSMSB-UHFFFAOYSA-M", "inchi": "InChI=1/C14H21O.C2H4O2.Hg/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-2(3)4;/h6-8,15H,10H2,1-5H3;1H3,(H,3,4);/q;;+1/p-1/rC14H21HgO.C2H4O2/c1-13(2,3)9-14(4,5)10-6-7-12(16)11(15)8-10;1-2(3)4/h6-8,16H,9H2,1-5H3;1H3,(H,3,4)/q+1;/p-1", "smiles": "CC(=O)[O-].CC(C)(C)CC(C)(C)c1ccc(O)c([Hg+])c1"}, {"compound_id": 3218200, "pref_name": "ALPHA-IODO-P-NITROTOLUENE", "inchikey": "INKNHBKFSPIMKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6INO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2", "smiles": "[O-][N+](=O)c1ccc(CI)cc1"}, {"compound_id": 3243333, "pref_name": "1-CHLORONONANE", "inchikey": "RKAMCQVGHFRILV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19Cl/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3", "smiles": "CCCCCCCCCCl"}, {"compound_id": 3211481, "pref_name": "TEFLUDAZINE", "inchikey": "JSBWGXQXCRYYTG-PZJWPPBQSA-N", "inchi": "InChI=1S/C22H24F4N2O/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)20-13-16(22(24,25)26)3-6-18(19)20/h1-6,13,19,21,29H,7-12,14H2/t19-,21+/m0/s1", "smiles": "OCCN1CCN(CC1)[C@@H]2C[C@@H](c3ccc(F)cc3)c4ccc(cc24)C(F)(F)F"}, {"compound_id": 3453217, "pref_name": "5-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)-4-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL", "inchikey": "GQATWHCFXMJZMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N6S2/c29-20-24-26-22(28(20)18-14-8-3-9-15-18)30-21-25-23-19(16-10-4-1-5-11-16)27(21)17-12-6-2-7-13-17/h1-15H,(H,24,29)", "smiles": "Sc1nnc(Sc2nnc(c3ccccc3)n2c4ccccc4)n1c5ccccc5"}, {"compound_id": 3200844, "pref_name": "C.I. ACID VIOLET 12, DISODIUM SALT", "inchikey": "UDMXIGPLHJOQKB-ZPZFBZIMSA-L", "inchi": "InChI=1S/C19H17N3O9S2/c1-10(23)20-14-9-12(32(25,26)27)7-11-8-16(33(28,29)30)18(19(24)17(11)14)22-21-13-5-3-4-6-15(13)31-2/h3-9,21H,1-2H3,(H,20,23)(H,25,26,27)(H,28,29,30)/b22-18-", "smiles": "[Na+].COc1ccccc1NN=C1C(=O)c2c(NC(=O)C)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3433941, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-OXO-2-PHENYLACETATE", "inchikey": "WLSVDWMKLQFHMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11BrClF3N2O3/c22-16-15(10-27)17(12-6-8-14(23)9-7-12)28(19(16)21(24,25)26)11-31-20(30)18(29)13-4-2-1-3-5-13/h1-9H,11H2", "smiles": "FC(F)(F)c1c(Br)c(C#N)c(c2ccc(Cl)cc2)n1COC(=O)C(=O)c3ccccc3"}, {"compound_id": 3255518, "pref_name": "3-METHYLCYCLOHEXANECARBOXYLIC ACID", "inchikey": "CIFSKZDQGRCLBN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-6-3-2-4-7(5-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)", "smiles": "O=C(O)C1CCCC(C)C1"}, {"compound_id": 3197300, "pref_name": "FLUSALAN", "inchikey": "VYKKDKFTDMVOBU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H8Br2F3NO2/c15-8-5-10(12(21)11(16)6-8)13(22)20-9-3-1-2-7(4-9)14(17,18)19/h1-6,21H,(H,20,22)", "smiles": "O=C(NC1=CC=CC(=C1)C(F)(F)F)C=2C=C(Br)C=C(Br)C2O"}, {"compound_id": 3456364, "pref_name": "2-(1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-2-OXO-2,5-DIHYDRO-1H-PYRROL-3-YL)BENZOIC ACID", "inchikey": "VCGYSUHVMVYKLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O3S/c1-13-12-24(19(25)18(13)14-8-4-5-9-15(14)20(26)27)22(2,3)21-23-16-10-6-7-11-17(16)28-21/h4-11H,12H2,1-3H3,(H,26,27)", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccccc4C(=O)O"}, {"compound_id": 3446483, "pref_name": "5-CYCLOPROPYL-2-(3'-ETHOXY-2,5-DIFLUOROBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "RHSZFWUKYXGXEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20F2N2O3/c1-2-30-16-5-3-4-14(8-16)17-10-20(25)21(11-19(17)24)27-22-18(23(28)29)9-15(12-26-22)13-6-7-13/h3-5,8-13H,2,6-7H2,1H3,(H,26,27)(H,28,29)", "smiles": "CCOc1cccc(c1)c2cc(F)c(Nc3ncc(cc3C(=O)O)C4CC4)cc2F"}, {"compound_id": 3444786, "pref_name": "2-(3-(4-CHLORO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)-N-(4-FLUOROPHENYL)ACETAMIDE", "inchikey": "OEHIZFZEHRHGNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClFN5O2/c1-10-17(18)11(2)24(21-10)14-7-8-16(26)23(22-14)9-15(25)20-13-5-3-12(19)4-6-13/h3-8H,9H2,1-2H3,(H,20,25)", "smiles": "Cc1nn(C2=NN(CC(=O)Nc3ccc(F)cc3)C(=O)C=C2)c(C)c1Cl"}, {"compound_id": 3447529, "pref_name": "RAC-1-(2-(2,4-DICHLOROPHENYL)-3-(2-METHYLALLYLOXY)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "WESFRWSNWZGRQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17Cl2N3O/c1-11(2)7-21-8-12(6-20-10-18-9-19-20)14-4-3-13(16)5-15(14)17/h3-5,9-10,12H,1,6-8H2,2H3", "smiles": "CC(=C)COCC(Cn1cncn1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3209725, "pref_name": "CARBAMIC CHLORIDE, METHYLPHENYL-", "inchikey": "CPGWSLFYXMRNDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "CN(C(=O)Cl)c1ccccc1"}, {"compound_id": 3232183, "pref_name": "N-METHYLOCTAN-1-AMINE", "inchikey": "SEGJNMCIMOLEDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N/c1-3-4-5-6-7-8-9-10-2/h10H,3-9H2,1-2H3", "smiles": "CCCCCCCCNC"}, {"compound_id": 3446226, "pref_name": "1-(2,4-DICHLOROPHENYL)-3-(4-METHOXYBENZOFURAN-5-YL)-5-PHENYL-1H-PYRAZOLE", "inchikey": "KCHRQISXLDQSJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16Cl2N2O2/c1-29-24-17(8-10-23-18(24)11-12-30-23)20-14-22(15-5-3-2-4-6-15)28(27-20)21-9-7-16(25)13-19(21)26/h2-14H,1H3", "smiles": "COc1c(ccc2occc12)c3cc(c4ccccc4)n(n3)c5ccc(Cl)cc5Cl"}, {"compound_id": 3451310, "pref_name": "3-(3-BROMOPHENYL)-N-(2-CHLOROBENZYL)-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "YDUMIGSUZOJINN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15BrClN3S/c18-14-6-3-5-12(10-14)16-8-9-22(21-16)17(23)20-11-13-4-1-2-7-15(13)19/h1-7,10H,8-9,11H2,(H,20,23)", "smiles": "Clc1ccccc1CNC(=S)N2CCC(=N2)c3cccc(Br)c3"}, {"compound_id": 3448130, "pref_name": "6-CHLORO-3-ISOPROPYL-2-METHOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "UHEBOCLUZLEZMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClNO2PS/c1-8(2)13-7-9-6-10(12)4-5-11(9)15-16(13,17)14-3/h4-6,8H,7H2,1-3H3", "smiles": "COP1(=S)Oc2ccc(Cl)cc2CN1C(C)C"}, {"compound_id": 3457556, "pref_name": "N1,N4-DIBENZYL-N1,N4-BIS(4-CHLOROPHENYL)FUMARAMIDE", "inchikey": "KWZPMLNYYWTTFK-FMQUCBEESA-N", "inchi": "InChI=1S/C30H24Cl2N2O2/c31-25-11-15-27(16-12-25)33(21-23-7-3-1-4-8-23)29(35)19-20-30(36)34(22-24-9-5-2-6-10-24)28-17-13-26(32)14-18-28/h1-20H,21-22H2/b20-19+", "smiles": "Clc1ccc(cc1)N(Cc2ccccc2)C(=O)\\C=C\\C(=O)N(Cc3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3447487, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-(2,3-DIFLUOROPHENYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "IFYUWGMOLIIMSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12F5N3O2/c1-26-9-12(16(27)24-14-7-3-6-13(19)15(14)20)17(25-26)28-11-5-2-4-10(8-11)18(21,22)23/h2-9H,1H3,(H,24,27)", "smiles": "Cn1cc(C(=O)Nc2cccc(F)c2F)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 2321477, "pref_name": "AG-13958", "inchikey": "JXSVVZKPEDIRTN-DHZHZOJOSA-N", "inchi": "InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32)/b11-8+", "smiles": "Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1"}, {"compound_id": 3255504, "pref_name": "SODIUM SULFIDE (NA(SH))", "inchikey": "HYHCSLBZRBJJCH-UHFFFAOYSA-M", "inchi": "InChI=1S/Na.H2S/h;1H2/q+1;/p-1", "smiles": "[Na]S"}, {"compound_id": 3197489, "pref_name": "2,6-DICHLOROBENZONITRILE N-OXIDE", "inchikey": "XACGZMBUDCYGPB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3Cl2NO/c8-6-2-1-3-7(9)5(6)4-10-11/h1-3H", "smiles": "O=N#CC=1C(Cl)=CC=CC1Cl"}, {"compound_id": 3212843, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[5-HYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXOCHROMEN-7-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "VLYLVFHVHHGXHX-QAKXDBDYSA-N", "inchi": "InChI=1S/C22H20O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22?/m0/s1", "smiles": "COc1cc(ccc1O)c1cc(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3245987, "pref_name": "TALIPEXOLE", "inchikey": "DHSSDEDRBUKTQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)", "smiles": "Nc1sc2CCN(CCc2n1)CC=C"}, {"compound_id": 3205044, "pref_name": "ETHYL 3-(P-ISOPROPYLPHENYL)OXIRANE-2-CARBOXYLATE", "inchikey": "ITNKSNPSUNGFLE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O3/c1-4-16-14(15)13-12(17-13)11-7-5-10(6-8-11)9(2)3/h5-9,12-13H,4H2,1-3H3", "smiles": "O=C(OCC)C1OC1C2=CC=C(C=C2)C(C)C"}, {"compound_id": 3432592, "pref_name": "SID26661124 ", "inchikey": "NXSJWEAKJGETRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O3S/c1-2-3-14-24-22(27)20-19(16-30-18-12-8-5-9-13-18)26-29-21(20)23(28)25-15-17-10-6-4-7-11-17/h4-13H,2-3,14-16H2,1H3,(H,24,27)(H,25,28)", "smiles": "CCCCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3217805, "pref_name": "TRANS-2-VINYL-1,3-DIOXOLANE-4-METHANOL", "inchikey": "JMAUXGPDSZGZAJ-WDSKDSINSA-N", "inchi": "InChI=1/C6H10O3/c1-2-6-8-4-5(3-7)9-6/h2,5-7H,1,3-4H2", "smiles": "OCC1OC(OC1)C=C"}, {"compound_id": 3460234, "pref_name": "METHYL 11-(3-AMINOPROPYLAMINO)-5-METHYL-6A,10A-DIHYDRO-5H-INDOLO[2,3-B]QUINOLINE-2-CARBOXYLATE", "inchikey": "SVHZBUHDIRCDBY-UXHLAJHPSA-N", "inchi": "InChI=1S/C29H31N7/c1-3-5-11-28-31-26-19-23(30-18-6-4-2)16-17-27(26)36(28)20-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29-32-34-35-33-29/h7-10,12-19H,3-6,11,20H2,1-2H3,(H,32,33,34,35)/b30-18+", "smiles": "CCCCc1nc2cc(ccc2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5)\\N=C\\CCC"}, {"compound_id": 3218815, "pref_name": "3-HYDROXY-3-CYCLOHEXYLBUTYRIC ACID", "inchikey": "MFERNRNDCJFIAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3/c1-10(13,7-9(11)12)8-5-3-2-4-6-8/h8,13H,2-7H2,1H3,(H,11,12)", "smiles": "CC(O)(CC(O)=O)C1CCCCC1"}, {"compound_id": 3239463, "pref_name": "DISODIUM 6-[[2,4-DIHYDROXY-3-[(4-NITROPHENYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(2-HYDROXY-3-NITRO-5-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "WXVZKZMMLQSKBX-UHFFFAOYSA-L", "inchi": "InChI=1/C28H18N8O14S2.2Na/c37-22-8-7-19(28(40)24(22)33-29-14-3-5-16(6-4-14)35(41)42)31-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Oc2c(ccc(O)c2N=Nc1ccc(cc1)[N+]([O-])=O)N=Nc4cc5c(O)c(N=Nc3cc(cc([N+]([O-])=O)c3O)S([O-])(=O)=O)c(cc5cc4)S([O-])(=O)=O"}, {"compound_id": 3434424, "pref_name": "CARABRYL 4-CYANOBENZOATE", "inchikey": "OJIBJWGRLULSGL-SEEHDLRDSA-N", "inchi": "InChI=1S/C23H25NO4/c1-13(27-22(26)16-7-5-15(12-24)6-8-16)4-9-18-19-10-17-14(2)21(25)28-20(17)11-23(18,19)3/h5-8,13,17-20H,2,4,9-11H2,1,3H3/t13?,17-,18?,19+,20-,23-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4ccc(cc4)C#N"}, {"compound_id": 3454259, "pref_name": "N'-BENZOYL-2-BROMO-N-TERT-BUTYLBENZOHYDRAZIDE", "inchikey": "VWUXTQITZZGXTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19BrN2O2/c1-18(2,3)21(17(23)14-11-7-8-12-15(14)19)20-16(22)13-9-5-4-6-10-13/h4-12H,1-3H3,(H,20,22)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c2ccccc2Br"}, {"compound_id": 3231693, "pref_name": "9-KETO PALMITIC ACID", "inchikey": "KHCDPAZLBSPVSE-UHFFFAOYSA-N", "smiles": "CCCCCCCC(=O)CCCCCCCC(=O)O"}, {"compound_id": 3249111, "pref_name": "SODIUM 2-HYDROXY-3-SULPHONATOPROPYL OLEATE", "inchikey": "JBTHOQONVKLRAF-KVVVOXFISA-M", "inchi": "InChI=1/C21H40O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28(24,25)26;/h9-10,20,22H,2-8,11-19H2,1H3,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=C(OCC(O)CS(=O)(=O)[O-])CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3210712, "pref_name": "ACETAMIDE, N-(2-NITRO-3-THIENYL)-", "inchikey": "SUFHTGUFPKPKJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O3S/c1-4(9)7-5-2-3-12-6(5)8(10)11/h2-3H,1H3,(H,7,9)", "smiles": "CC(=O)Nc1c(scc1)[N+](=O)[O-]"}, {"compound_id": 3210057, "pref_name": "2-[3-(4-METHYLPIPERAZIN-1-YL)PROPYL]-5-(1,2,4-TRIAZOL-4-YL)-1H-INDOLE", "inchikey": "CBQOQETVBHUSNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N6/c1-22-7-9-23(10-8-22)6-2-3-16-11-15-12-17(4-5-18(15)21-16)24-13-19-20-14-24/h4-5,11-14,21H,2-3,6-10H2,1H3", "smiles": "CN1CCN(CCCc2cc3cc(ccc3[nH]2)n2cnnc2)CC1"}, {"compound_id": 3245800, "pref_name": "(P-CHLOROPHENYL)PHENYLETHANEDIONE", "inchikey": "QDCKVAZDINMMHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H", "smiles": "Clc1ccc(cc1)C(=O)C(=O)c1ccccc1"}, {"compound_id": 3215801, "pref_name": "3-AMINO-4-METHYLBENZAMIDE", "inchikey": "VYBKAZXQKUFAHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H2,10,11)", "smiles": "Cc1ccc(cc1N)C(N)=O"}, {"compound_id": 3218394, "pref_name": "DIETHYLENE GLYCOL MONOPHENYL ETHER", "inchikey": "ZUAURMBNZUCEAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c11-6-7-12-8-9-13-10-4-2-1-3-5-10/h1-5,11H,6-9H2", "smiles": "OCCOCCOc1ccccc1"}, {"compound_id": 3260359, "pref_name": "NITRIC ACID, ZINC SALT (2:1)", "inchikey": "ONDPHDOFVYQSGI-UHFFFAOYSA-N", "inchi": "InChI=1S/2NO3.Zn/c2*2-1(3)4;/q2*-1;+2", "smiles": "[Zn++].[O-][N+]([O-])=O.[O-][N+]([O-])=O"}, {"compound_id": 3455863, "pref_name": "(E)-2-(2-((6-ISOPROPOXY-3-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "ISGQQUOQKPWVLS-YZSQISJMSA-N", "inchi": "InChI=1S/C20H22F3N3O4/c1-12(2)30-16-10-9-15(20(21,22)23)19(25-16)29-11-13-7-5-6-8-14(13)17(26-28-4)18(27)24-3/h5-10,12H,11H2,1-4H3,(H,24,27)/b26-17+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2nc(OC(C)C)ccc2C(F)(F)F"}, {"compound_id": 3229766, "pref_name": "2-OCTENE, 8,8-DIMETHOXY-2,6-DIMETHYL-", "inchikey": "SEXUFKWNUNQRSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,11-12H,6,8-9H2,1-5H3", "smiles": "COC(CC(C)CCC=C(C)C)OC"}, {"compound_id": 2320443, "pref_name": "PIPERIDOLATE HYDROCHLORIDE", "inchikey": "RBGWCEWDAHDPEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO2.ClH/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19-20H,2,9,14-16H2,1H3;1H", "smiles": "CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl"}, {"compound_id": 3454401, "pref_name": "2-(2-CHLORO-4-FLUOROPHENOXY)-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "HOSVZSGZYDXYOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H3Cl7FN3O/c12-5-3-4(19)1-2-6(5)23-9-21-7(10(13,14)15)20-8(22-9)11(16,17)18/h1-3H", "smiles": "Fc1ccc(Oc2nc(nc(n2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c(Cl)c1"}, {"compound_id": 3213922, "pref_name": "3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-YL HEXADECANOATE", "inchikey": "GEDVGZULFCXUQL-UHFFFAOYSA-N", "inchi": "InChI=1/C45H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-31-42(46)47-43-38(6)39(7)44-41(40(43)8)32-34-45(9,48-44)33-25-30-37(5)29-24-28-36(4)27-23-26-35(2)3/h35-37H,10-34H2,1-9H3", "smiles": "O=C(OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C)CCCCCCCCCCCCCCC"}, {"compound_id": 3196062, "pref_name": "FLURFAMIDE", "inchikey": "QWZFVMCWPLMLTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9FN3O2P/c8-6-3-1-5(2-4-6)7(12)11-14(9,10)13/h1-4H,(H5,9,10,11,12,13)", "smiles": "N[P](N)(=O)NC(=O)c1ccc(F)cc1"}, {"compound_id": 3452079, "pref_name": "4-(5-CHLORO-2-PHENYL-1H-INDOL-3-YL)-6-(4-CHLOROPHENYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-3-AMINE", "inchikey": "GGMGZLINMGGSNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H17Cl2N5/c27-16-8-6-14(7-9-16)21-13-19(23-25(29)32-33-26(23)31-21)22-18-12-17(28)10-11-20(18)30-24(22)15-4-2-1-3-5-15/h1-13,30H,(H3,29,31,32,33)", "smiles": "Nc1n[nH]c2nc(cc(c3c([nH]c4ccc(Cl)cc34)c5ccccc5)c12)c6ccc(Cl)cc6"}, {"compound_id": 3225284, "pref_name": "METHYL 3-[3-TERT-BUTYL-4-HYDROXY-5-(5-CHLORO-2H-BENZOTRIAZOL-2-YL)PHENYL]PROPIONATE", "inchikey": "VRBLLGLKTUGCSG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22ClN3O3/c1-20(2,3)14-9-12(5-8-18(25)27-4)10-17(19(14)26)24-22-15-7-6-13(21)11-16(15)23-24/h6-7,9-11,26H,5,8H2,1-4H3", "smiles": "O=C(OC)CCC=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2"}, {"compound_id": 3210119, "pref_name": "MC\u2010RL", "inchikey": "JHVINXDONYNELG-GWRQVWKTSA-N", "inchi": "InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)55-35(17-14-22-52-49(50)51)45(65)58-40(48(69)70)30(6)42(62)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,66)(H,55,63)(H,56,61)(H,57,62)(H,58,65)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3449136, "pref_name": "1-(2,6-DICHLOROPHENYL)-3-(5-(2-FLUOROPHENYLAMINO)-1,3,4-OXADIAZOL-2-YL)-6-METHYLPYRIDAZIN-4(1H)-ONE", "inchikey": "OQZGOBOZFTYYEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl2FN5O2/c1-10-9-15(28)16(26-27(10)17-11(20)5-4-6-12(17)21)18-24-25-19(29-18)23-14-8-3-2-7-13(14)22/h2-9H,1H3,(H,23,25)", "smiles": "CC1=CC(=O)C(=NN1c2c(Cl)cccc2Cl)c3oc(Nc4ccccc4F)nn3"}, {"compound_id": 3224918, "pref_name": "CYCLOPENTANONE, 2-(2-HEXEN-1-YL)-", "inchikey": "XXQYRQXKTWEIFQ-SNAWJCMRSA-N", "inchi": "InChI=1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h4-5,10H,2-3,6-9H2,1H3/b5-4+", "smiles": "CCC/C=C/CC1CCCC1=O"}, {"compound_id": 3200149, "pref_name": "ISOOCTYL LAURATE", "inchikey": "UNOGLHIYPXTOGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-14-17-20(21)22-18-15-12-13-16-19(2)3/h19H,4-18H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)OCCCCCC(C)C"}, {"compound_id": 3458388, "pref_name": "5-(2,6-DIFLUOROPHENYL)-3-PHENYL-1-(4-P-TOLYLTHIAZOL-2-YL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "RJTQMUOWOQZMIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19F2N3S/c1-16-10-12-18(13-11-16)22-15-31-25(28-22)30-23(24-19(26)8-5-9-20(24)27)14-21(29-30)17-6-3-2-4-7-17/h2-13,15,23H,14H2,1H3", "smiles": "Cc1ccc(cc1)c2csc(n2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5"}, {"compound_id": 3238427, "pref_name": "AZUMOLENE", "inchikey": "SEGCNGONCZQFDW-OMCISZLKSA-N", "inchi": "InChI=1S/C13H9BrN4O3/c14-9-3-1-8(2-4-9)10-5-15-12(21-10)6-16-18-7-11(19)17-13(18)20/h1-6H,7H2,(H,17,19,20)/b16-6+", "smiles": "Brc1ccc(cc1)c2oc(C=NN3CC(=O)NC3=O)nc2"}, {"compound_id": 3442723, "pref_name": "3-(3-ACETYLPHENYL)-1-(4-BROMOBENZYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "FRNFRKZVROJFID-LKRITZJLSA-N", "inchi": "InChI=1S/C27H29BrN2O7/c1-15(31)17-6-5-7-19(12-17)30-21(32)13-20(29(26(30)33)14-16-8-10-18(28)11-9-16)22-23(34-4)24-25(35-22)37-27(2,3)36-24/h5-12,20,22-25H,13-14H2,1-4H3/t20?,22-,23+,24-,25-/m1/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C3CC(=O)N(C(=O)N3Cc4ccc(Br)cc4)c5cccc(c5)C(=O)C"}, {"compound_id": 3452817, "pref_name": "(Z)-(1-(4-AZIDOPHENYL)OCT-1-ENE-1,2-DIYL)DIBENZENE", "inchikey": "HWZZULRTBCKGRB-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H27N3/c1-2-3-4-11-16-25(21-12-7-5-8-13-21)26(22-14-9-6-10-15-22)23-17-19-24(20-18-23)28-29-27/h5-10,12-15,17-20H,2-4,11,16H2,1H3/b26-25-", "smiles": "CCCCCC\\C(=C(/c1ccccc1)\\c2ccc(cc2)N=[N+]=[N-])\\c3ccccc3"}, {"compound_id": 3426570, "pref_name": "(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(4-CARBOXY-3,3-DIMETHYLBUTANOYLOXY)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID ", "inchikey": "UJGHNBDMUOLZJF-AGOCENNXSA-N", "inchi": "InChI=1S/C37H60O6/c1-22(2)23-12-17-37(31(41)42)19-18-35(8)24(30(23)37)10-11-26-34(7)15-14-27(33(5,6)25(34)13-16-36(26,35)9)43-29(40)21-32(3,4)20-28(38)39/h22-27,30H,10-21H2,1-9H3,(H,38,39)(H,41,42)/t23-,24+,25-,26+,27-,30+,34-,35+,36+,37-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O"}, {"compound_id": 3230316, "pref_name": "RO 06-9098-000", "inchikey": "CWCAUFWLFIUQHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O4/c1-24-11-19-15-8-7-13(20(22)23)9-14(15)17(18-10-16(19)21)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3", "smiles": "COCN1C(=O)CN=C(c2ccccc2)c3cc(ccc13)[N+]([O-])=O"}, {"compound_id": 3455274, "pref_name": "3-(3-FLUOROBENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "ALEYJLRKCUMEJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F4N2O/c1-12-8-17(14-5-3-6-15(10-14)19(21,22)23)18(25-24-12)26-11-13-4-2-7-16(20)9-13/h2-10H,11H2,1H3", "smiles": "Cc1cc(c(OCc2cccc(F)c2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3221619, "pref_name": "BENZENAMINE, 4,4'-METHYLENEBIS[3-CHLORO-2,6-DIETHYL-", "inchikey": "VIOMIGLBMQVNLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28Cl2N2/c1-5-12-9-14(18(22)16(7-3)20(12)24)11-15-10-13(6-2)21(25)17(8-4)19(15)23/h9-10H,5-8,11,24-25H2,1-4H3", "smiles": "CCC1=C(N)C(CC)=C(Cl)C(CC2=CC(CC)=C(N)C(CC)=C2Cl)=C1"}, {"compound_id": 3212341, "pref_name": "N,N'-DI-D-GLUCONOYL-L-CYSTINE", "inchikey": "OQQHNGGTYYWCOD-WXSNFLDLSA-N", "inchi": "InChI=1S/C18H32N2O16S2/c21-1-7(23)9(25)11(27)13(29)15(31)19-5(17(33)34)3-37-38-4-6(18(35)36)20-16(32)14(30)12(28)10(26)8(24)2-22/h5-14,21-30H,1-4H2,(H,19,31)(H,20,32)(H,33,34)(H,35,36)/t5-,6-,7+,8+,9+,10+,11-,12-,13+,14+/m0/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O"}, {"compound_id": 3443963, "pref_name": "N-(5-(METHYLSULFONYL)-1,3,4-THIADIAZOL-2-YL)QUINOLINE-4-CARBOXAMIDE", "inchikey": "VOKGXYGZVIZHQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O3S2/c1-22(19,20)13-17-16-12(21-13)15-11(18)9-6-7-14-10-5-3-2-4-8(9)10/h2-7H,1H3,(H,15,16,18)", "smiles": "CS(=O)(=O)c1nnc(NC(=O)c2ccnc3ccccc23)s1"}, {"compound_id": 3229436, "pref_name": "PENTACHLOROANISOLE", "inchikey": "BBABSCYTNHOKOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3", "smiles": "COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3445905, "pref_name": "2-(5-METHYLTHIOPHEN-2-YL)-1H-IMIDAZO[4,5-B]PHENAZINE", "inchikey": "XRWTUXDGMOSJNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4S/c1-10-6-7-17(23-10)18-21-15-8-13-14(9-16(15)22-18)20-12-5-3-2-4-11(12)19-13/h2-9H,1H3,(H,21,22)", "smiles": "Cc1ccc(s1)c2nc3cc4nc5ccccc5nc4cc3[nH]2"}, {"compound_id": 3229057, "pref_name": "METHYL (3\u00df)-3-HYDROXYOLEAN-12-EN-28-OATE", "inchikey": "BTXWOKJOAGWCSN-JBYJGCOVSA-N", "inchi": "InChI=1/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3", "smiles": "O=C(OC)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1"}, {"compound_id": 3432698, "pref_name": "(E)-3-(2-CHLOROPHENYL)-1-(3,4-DIMETHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "MWDJSQKNDLOBLB-VQHVLOKHSA-N", "inchi": "InChI=1S/C17H15ClO3/c1-20-16-10-8-13(11-17(16)21-2)15(19)9-7-12-5-3-4-6-14(12)18/h3-11H,1-2H3/b9-7+", "smiles": "COc1ccc(cc1OC)C(=O)\\C=C\\c2ccccc2Cl"}, {"compound_id": 3193750, "pref_name": "2-CYANO-N-(1-METHYLPROPYL)ACETAMIDE", "inchikey": "RUUYCRFHVMJFJC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12N2O/c1-3-6(2)9-7(10)4-5-8/h6H,3-4H2,1-2H3,(H,9,10)", "smiles": "N#CCC(=O)NC(C)CC"}, {"compound_id": 3449995, "pref_name": "4-HYDROXY-3-MESITYL-5,5-DIMETHYL-1-(METHYLTHIOMETHOXY)-1H-PYRROL-2(5H)-ONE", "inchikey": "MNHBTWDZIFLZEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO3S/c1-10-7-11(2)13(12(3)8-10)14-15(19)17(4,5)18(16(14)20)21-9-22-6/h7-8,19H,9H2,1-6H3", "smiles": "CSCON1C(=O)C(=C(O)C1(C)C)c2c(C)cc(C)cc2C"}, {"compound_id": 3214114, "pref_name": "3-AMINO-2-METHYLBENZOIC ACID", "inchikey": "BYHMLZGICSEKIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,9H2,1H3,(H,10,11)", "smiles": "Cc1c(N)cccc1C([O-])=O"}, {"compound_id": 3222088, "pref_name": "3-METHYLPHENOXYACETIC ACID", "inchikey": "VZECTCSEONQIPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)", "smiles": "Cc1cccc(OCC(=O)O)c1"}, {"compound_id": 3200356, "pref_name": "UNII-WUU5ROS9AF", "inchikey": "BMPDSCNEIPYGDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N8OS/c1-14-12-19(29-28-14)25-18-13-20(30-10-8-23-9-11-30)27-22(26-18)32-17-6-4-16(5-7-17)24-21(31)15-2-3-15/h4-7,12-13,15,23H,2-3,8-11H2,1H3,(H,24,31)(H2,25,26,27,28,29)", "smiles": "Cc1cc(=Nc2cc(nc(n2)Sc2ccc(cc2)NC(=O)C2CC2)N2CCNCC2)[nH][nH]1"}, {"compound_id": 3443811, "pref_name": "3-((R)-2-((R)-2-HYDROXY-2-(4-(N-PHENYLSULFAMOYL)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YL METHANESULFONATE", "inchikey": "NMACOKKNLCJGHY-KOSHJBKYSA-N", "inchi": "InChI=1S/C26H29N3O6S2/c1-18(15-20-16-28-26-23(20)9-6-10-25(26)35-36(2,31)32)27-17-24(30)19-11-13-22(14-12-19)37(33,34)29-21-7-4-3-5-8-21/h3-14,16,18,24,27-30H,15,17H2,1-2H3/t18-,24+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OS(=O)(=O)C)cccc12)NC[C@H](O)c3ccc(cc3)S(=O)(=O)Nc4ccccc4"}, {"compound_id": 3221207, "pref_name": "1-MERCAPTO-P-MENTHAN-3-ONE", "inchikey": "LCFWUUYRTYROGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18OS/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-8,12H,4-6H2,1-3H3", "smiles": "CC1(S)CC(=O)C(CC1)C(C)C"}, {"compound_id": 3204104, "pref_name": "2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-N-(1-PYRROLIDINYLMETHYL)-, [4S-(4A,4AA,5AA,6\u00df,12AA)]-, MONONITRATE (SALT)", "inchikey": "QMSHUERTGDUVNN-UHFFFAOYSA-N", "inchi": "InChI=1/C21H23NO6/c1-20(27)11-7-5-4-6-10(11)18(25)16-12(20)8-13-17(22(2)3)14(23)9-15(24)21(13,28)19(16)26/h4-7,9,12-13,17,23,26-28H,8H2,1-3H3", "smiles": "O=C1C=2C=CC=CC2C(O)(C)C3C1=C(O)C4(O)C(=O)C=C(O)C(N(C)C)C4C3"}, {"compound_id": 3236059, "pref_name": "1-[(3,7-DIMETHYL-2,6-OCTADIENYL)OXY]-3-PHENYLPROPANE-1,2-DIOL", "inchikey": "UMLPGGUXQFSKHT-UHFFFAOYSA-N", "inchi": "InChI=1/C19H28O3/c1-15(2)8-7-9-16(3)12-13-22-19(21)18(20)14-17-10-5-4-6-11-17/h4-6,8,10-12,18-21H,7,9,13-14H2,1-3H3", "smiles": "OC(OCC=C(C)CCC=C(C)C)C(O)CC=1C=CC=CC1"}, {"compound_id": 2320848, "pref_name": "ALEPLASININ", "inchikey": "HSXLMAFNWCSZGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)", "smiles": "Cc1cccc(-c2ccc3c(c2)c(C(=O)C(=O)O)cn3Cc2ccc(C(C)(C)C)cc2)c1"}, {"compound_id": 3211401, "pref_name": "HEPTADECAN-1-OL", "inchikey": "GOQYKNQRPGWPLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCO"}, {"compound_id": 3194277, "pref_name": "METHYL N-(5-(ACETYLAMINO)-4-((2-BROMO-4,6-DINITROPHENYL)AZO)-2-ETHOXYPHENYL)BETA-ALANINATE", "inchikey": "PBUMZYFAPJBJMW-OCOZRVBESA-N", "inchi": "InChI=1S/C20H21BrN6O8/c1-4-35-18-10-15(14(23-11(2)28)9-16(18)22-6-5-19(29)34-3)24-25-20-13(21)7-12(26(30)31)8-17(20)27(32)33/h7-10,22H,4-6H2,1-3H3,(H,23,28)", "smiles": "CCOC1=C(NCCC(=O)OC)C=C(NC(C)=O)C(=C1)N=NC1=C(C=C(C=C1Br)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3240056, "pref_name": "P-CHLOROPHENETHYLIC ALCOHOL", "inchikey": "HZFRKZWBVUJYDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2", "smiles": "OCCc1ccc(Cl)cc1"}, {"compound_id": 3236177, "pref_name": "4-METHYLNONAN-1-AL", "inchikey": "DHBWTBZYMOTKID-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-3-4-5-7-10(2)8-6-9-11/h9-10H,3-8H2,1-2H3", "smiles": "O=CCCC(C)CCCCC"}, {"compound_id": 3458099, "pref_name": "12-(3-BROMOPHENYL)-7,8,9,10,11,12-HEXAHYDRO-[1,2,4]TRIAZOLO[2',3':3,4]PYRIMIDO[6,5-B]QUINOLINE", "inchikey": "WWHCUIPJPHCUDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16BrN5/c19-12-5-3-4-11(8-12)15-13-6-1-2-7-14(13)23-17-16(15)18-20-9-22-24(18)10-21-17/h3-5,8-10,15,23H,1-2,6-7H2", "smiles": "Brc1cccc(c1)C2C3=C(CCCC3)Nc4ncn5ncnc5c24"}, {"compound_id": 2128642, "pref_name": "VELEDIMEX", "inchikey": "LZWZPGLVHLSWQX-XMMPIXPASA-N", "inchi": "InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1", "smiles": "CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C"}, {"compound_id": 3442072, "pref_name": "10ALPHA-HYDROXYWIDDROL", "inchikey": "XDZXXSCVVPIKAI-VHDGCEQUSA-N", "inchi": "InChI=1S/C15H26O2/c1-13(2)11-5-8-15(4,17)10-9-14(11,3)7-6-12(13)16/h5,12,16-17H,6-10H2,1-4H3/t12-,14+,15-/m1/s1", "smiles": "C[C@]1(O)CC[C@]2(C)CC[C@@H](O)C(C)(C)C2=CC1"}, {"compound_id": 3205857, "pref_name": "2,2'-[(4-METHYL-1,2-PHENYLENE)BIS(OXY)]BISACETIC ACID", "inchikey": "XNWHXCLJBFNQDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O6/c1-7-2-3-8(16-5-10(12)13)9(4-7)17-6-11(14)15/h2-4H,5-6H2,1H3,(H,12,13)(H,14,15)", "smiles": "O=C(O)COC1=CC=C(C=C1OCC(=O)O)C"}, {"compound_id": 3198226, "pref_name": "[4-[CYANO(P-TOLYL)METHYL]PHENYL]AMMONIUM CHLORIDE", "inchikey": "UXWNAZIHSFDGKA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N2.ClH/c1-11-2-4-12(5-3-11)15(10-16)13-6-8-14(17)9-7-13;/h2-9,15H,17H2,1H3;1H", "smiles": "[Cl-].N#CC(C1=CC=C(C=C1)C)C2=CC=C(C=C2)[NH3+]"}, {"compound_id": 2125608, "pref_name": "VORICONAZOLE", "inchikey": "BCEHBSKCWLPMDN-MGPLVRAMSA-N", "inchi": "InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1", "smiles": "C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F"}, {"compound_id": 2124503, "pref_name": "LITHIUM CITRATE", "inchikey": "HXGWMCJZLNWEBC-UHFFFAOYSA-K", "inchi": "InChI=1S/C6H8O7.3Li.4H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;3*+1;;;;/p-3", "smiles": "O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+]"}, {"compound_id": 3241058, "pref_name": "4,4'-SULPHONYLBIS[2,6-DIBROMOPHENOL]", "inchikey": "JHJUYGMZIWDHMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4O4S/c13-7-1-5(2-8(14)11(7)17)21(19,20)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H", "smiles": "Oc1c(Br)cc(cc1Br)S(=O)(=O)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3436211, "pref_name": "6-CHLORO-2-(4-NITROPHENYL)-8-(PIPERIDIN-1-YLMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "HRNVDCFDVUZRAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN2O4/c22-16-10-15(13-23-8-2-1-3-9-23)21-18(11-16)19(25)12-20(28-21)14-4-6-17(7-5-14)24(26)27/h4-7,10-12H,1-3,8-9,13H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3cc(Cl)cc(CN4CCCCC4)c3O2"}, {"compound_id": 3438755, "pref_name": "9-(3-(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3-DIMETHYL-6,7-DIHYDROPYRIMIDO[1,2-F]PURINE-2,4,8(1H,3H,9H)-TRIONE", "inchikey": "GNRXSFLKCZLFEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28ClN7O3/c1-26-20-19(21(33)27(2)23(26)34)31-10-7-18(32)30(22(31)25-20)9-4-8-28-11-13-29(14-12-28)17-6-3-5-16(24)15-17/h3,5-6,15H,4,7-14H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3N(CCCN4CCN(CC4)c5cccc(Cl)c5)C(=O)CCn3c2C1=O"}, {"compound_id": 3440069, "pref_name": "2-(4-BROMOPHENYLAMINO)-N'-(2-CHLOROBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "ZGQCMZGVWHXTBN-DJKKODMXSA-N", "inchi": "InChI=1S/C15H13BrClN3O/c16-12-5-7-13(8-6-12)18-10-15(21)20-19-9-11-3-1-2-4-14(11)17/h1-9,18H,10H2,(H,20,21)/b19-9+", "smiles": "Clc1ccccc1\\C=N\\NC(=O)CNc2ccc(Br)cc2"}, {"compound_id": 3213313, "pref_name": "DISODIUM 4-HYDROXY-3-[(4-NITROPHENYL)AZO]-5-[[(P-TOLYL)SULPHONYL]AMINO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "KCFUJWVLRDYRAK-UHFFFAOYSA-L", "inchi": "InChI=1/C23H18N4O11S3.2Na/c1-13-2-8-17(9-3-13)39(31,32)26-19-12-18(40(33,34)35)10-14-11-20(41(36,37)38)22(23(28)21(14)19)25-24-15-4-6-16(7-5-15)27(29)30;;/h2-12,26,28H,1H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C3C(C=C(C=C3NS(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1"}, {"compound_id": 3212691, "pref_name": "STAUROSPORINE", "inchikey": "HKSZLNNOFSGOKW-FYTWVXJKSA-N", "inchi": "InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1", "smiles": "C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC"}, {"compound_id": 3194421, "pref_name": "JWH-203", "inchikey": "YDINKDBAZJOSLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3", "smiles": "CCCCCn1cc(C(=O)Cc2ccccc2Cl)c2ccccc12"}, {"compound_id": 3437041, "pref_name": "7H-3-ETHYL-7-ETHOXY-6-(4-CHLOROPHENYL)-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "HOIXCRGQEBBZJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN4OS/c1-3-11-16-17-14-19(11)18-12(13(21-14)20-4-2)9-5-7-10(15)8-6-9/h5-8,13H,3-4H2,1-2H3", "smiles": "CCOC1Sc2nnc(CC)n2N=C1c3ccc(Cl)cc3"}, {"compound_id": 3227553, "pref_name": "TRIMETHYLARSINE OXIDE", "inchikey": "JWOWJQPAYGEFFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9AsO/c1-4(2,3)5/h1-3H3", "smiles": "C[As](=O)(C)C;C[As](C)(C)=O"}, {"compound_id": 3445393, "pref_name": "N-(4-METHOXYPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "GHAJBLLHBLSVNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O3/c1-8-11(7-14-13(18)15-8)12(17)16-9-3-5-10(19-2)6-4-9/h3-6H,7H2,1-2H3,(H,16,17)(H2,14,15,18)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=O)NC2)cc1"}, {"compound_id": 3205298, "pref_name": "1-BROMOPROPANE", "inchikey": "CYNYIHKIEHGYOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3", "smiles": "CCCBr"}, {"compound_id": 3196261, "pref_name": "ETHANOL, 2-(BUTYLAMINO)-", "inchikey": "LJDSTRZHPWMDPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3", "smiles": "CCCCNCCO"}, {"compound_id": 3232127, "pref_name": "UNDECAN-5-OL", "inchikey": "PCFOZHPCKQPZCN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O/c1-3-5-7-8-10-11(12)9-6-4-2/h11-12H,3-10H2,1-2H3", "smiles": "OC(CCCC)CCCCCC"}, {"compound_id": 3445903, "pref_name": "2-(2-HYDROXYNAPHTHALEN-1-YL)-1H-ANTHRA[1,2-D]IMIDAZOLE-6,11-DIONE", "inchikey": "QKBPVXUWYCIZRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H14N2O3/c28-19-12-9-13-5-1-2-6-14(13)20(19)25-26-18-11-10-17-21(22(18)27-25)24(30)16-8-4-3-7-15(16)23(17)29/h1-12,28H,(H,26,27)", "smiles": "Oc1ccc2ccccc2c1c3nc4ccc5C(=O)c6ccccc6C(=O)c5c4[nH]3"}, {"compound_id": 3231914, "pref_name": "TENILOXAZINE", "inchikey": "OILWWIVKIDXCIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO2S/c1-2-6-16(19-12-14-11-17-7-8-18-14)13(4-1)10-15-5-3-9-20-15/h1-6,9,14,17H,7-8,10-12H2", "smiles": "C1COC(CN1)COc2ccccc2Cc3sccc3"}, {"compound_id": 3252562, "pref_name": "GLYCERYL DIISOSTEA- RATE", "inchikey": "CMPDPBDUZTUXAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-38(41)43-34-37(33-40)44-39(42)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3433875, "pref_name": "3-(4-METHYLFURAN-3-YL)PROPAN-1-OL", "inchikey": "XSZRMRZQGPOROJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-7-5-10-6-8(7)3-2-4-9/h5-6,9H,2-4H2,1H3", "smiles": "Cc1cocc1CCCO"}, {"compound_id": 3428739, "pref_name": "2,6-DIMETHYL-4-(4-NITRO-PHENYL)-1,4-DIHYDRO-PYRIDINE-3,5-DICARBOXYLIC ACID 3-METHYLAMIDE 5-{[3-(4-PHENYL-PIPERIDIN-1-YL)-PROPYL]-AMIDE} ", "inchikey": "LGQDRXMJPKYZFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H37N5O4/c1-20-26(29(36)31-3)28(24-10-12-25(13-11-24)35(38)39)27(21(2)33-20)30(37)32-16-7-17-34-18-14-23(15-19-34)22-8-5-4-6-9-22/h4-6,8-13,23,28,33H,7,14-19H2,1-3H3,(H,31,36)(H,32,37)", "smiles": "CNC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)c4ccccc4)C"}, {"compound_id": 3437621, "pref_name": "N-(4-((5-(2-OXO-2-(2-OXO-2H-CHROMEN-3-YL)ETHYLTHIO)-1,3,4-OXADIAZOL-2-YL)METHOXY)PHENYL)ACETAMIDE", "inchikey": "DKIYMKAVZUJTCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N3O6S/c1-13(26)23-15-6-8-16(9-7-15)29-11-20-24-25-22(31-20)32-12-18(27)17-10-14-4-2-3-5-19(14)30-21(17)28/h2-10H,11-12H2,1H3,(H,23,26)", "smiles": "CC(=O)Nc1ccc(OCc2oc(SCC(=O)C3=Cc4ccccc4OC3=O)nn2)cc1"}, {"compound_id": 3217235, "pref_name": "ARVERAPAMIL", "inchikey": "UPKQNCPKPOLASS-AREMUKBSSA-N", "inchi": "InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3/t26-/m1/s1", "smiles": "CC(C)[C@@](CCCNCCc1ccc(c(c1)OC)OC)(C#N)c1ccc(c(c1)OC)OC"}, {"compound_id": 3440927, "pref_name": "(2S)-N-(2-CYANO-3-METHYLBUTAN-2-YL)-2-(2,4-DICHLOROPHENOXY)PROPANAMIDE", "inchikey": "IUOKJNROJISWRO-MYHCZTBNSA-N", "inchi": "InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/t10-,15?/m0/s1", "smiles": "CC(C)C(C)(NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C#N"}, {"compound_id": 3253309, "pref_name": "NICOTINE MET 24-517", "inchikey": "PNSSPCHHDFVDSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32ClN2O12/c1-25(23,7-3-5-10(25)9-4-2-6-24-8-9,19-15(30)11(26)13(28)17(36-19)21(32)33)20-16(31)12(27)14(29)18(37-20)22(34)35/h2,4,6,8,10-20,26-31H,3,5,7H2,1H3,(H,32,33)(H,34,35)", "smiles": "N1(C3C(C(C(C(O3)C(O)=O)O)O)O)(C4C(C(C(C(O4)C(O)=O)O)O)O)(C(c2cnccc2)CCC1)(Cl)C"}, {"compound_id": 3219075, "pref_name": "BIS-(4-METHYLUMBELLIFERYL)PHOSPHATE", "inchikey": "FEGSOIMPQDYXJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15O8P/c1-11-7-19(21)25-17-9-13(3-5-15(11)17)27-29(23,24)28-14-4-6-16-12(2)8-20(22)26-18(16)10-14/h3-10H,1-2H3,(H,23,24)", "smiles": "Cc1cc(=O)oc2c1ccc(OP(=O)(O)Oc1cc3c(cc1)c(C)cc(=O)o3)c2"}, {"compound_id": 3240215, "pref_name": "(1,2,3-TRIMETHYLBUT-3-ENYL)BENZENE", "inchikey": "ZFZCDJRTJOBZBK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18/c1-10(2)11(3)12(4)13-8-6-5-7-9-13/h5-9,11-12H,1H2,2-4H3", "smiles": "C=C(C)C(C)C(C=1C=CC=CC1)C"}, {"compound_id": 3433326, "pref_name": "3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-6-(4-(TRIFLUOROMETHOXY)PHENYL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "PCOOANYQYXXJNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N6OS2/c1-6-9(25-21-17-6)10-18-19-12-22(10)20-11(24-12)7-2-4-8(5-3-7)23-13(14,15)16/h2-5,12,19H,1H3", "smiles": "Cc1nnsc1C2=NNC3SC(=NN23)c4ccc(OC(F)(F)F)cc4"}, {"compound_id": 2321598, "pref_name": "TUCIDINOSTAT", "inchikey": "SZMJVTADHFNAIS-BJMVGYQFSA-N", "inchi": "InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+", "smiles": "Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1"}, {"compound_id": 3227025, "pref_name": "6-CHLOROFLAVONE", "inchikey": "IFNDLWHUYFSXBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H", "smiles": "C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)Cl"}, {"compound_id": 2128353, "pref_name": "TAMIBAROTENE", "inchikey": "MUTNCGKQJGXKEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)", "smiles": "CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21"}, {"compound_id": 3445265, "pref_name": "2-AMINO-6-CHLORO-7-[[M-(CHLOROMETHYL)PHENYL]METHYL]PURINE", "inchikey": "YINKEZOWPCJDOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2N5/c14-5-8-2-1-3-9(4-8)6-20-7-17-12-10(20)11(15)18-13(16)19-12/h1-4,7H,5-6H2,(H2,16,18,19)", "smiles": "Nc1nc(Cl)c2c(ncn2Cc3cccc(CCl)c3)n1"}, {"compound_id": 3427798, "pref_name": "N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-SPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL-BUTYL]-N-METHYL-BENZENESULFONAMIDE ", "inchikey": "BMSJVKMBUPXVQE-HSZRJFAPSA-N", "inchi": "InChI=1S/C29H32Cl2N2O2S2/c1-32(37(34,35)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-36-28-10-6-5-9-25(28)29/h2-12,19,23H,13-18,20-21H2,1H3/t23-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CSc3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5ccccc5"}, {"compound_id": 3261494, "pref_name": "1,2-CYCLOHEXANEDIAMINE", "inchikey": "SSJXIUAHEKJCMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2", "smiles": "[NH3+][C@H]1CCCC[C@H]1[NH3+]"}, {"compound_id": 3431701, "pref_name": "(Z)-4,6-DIHYDROXY-2-(4-METHYLBENZYLIDENE)BENZOFURAN-3(2H)-ONE ", "inchikey": "BGGSTNBWKDFAMM-NSIKDUERSA-N", "inchi": "InChI=1S/C16H12O4/c1-9-2-4-10(5-3-9)6-14-16(19)15-12(18)7-11(17)8-13(15)20-14/h2-8,17-18H,1H3/b14-6-", "smiles": "Cc1ccc(\\C=C\\2/Oc3cc(O)cc(O)c3C2=O)cc1"}, {"compound_id": 3193719, "pref_name": "GYPSOGENIN", "inchikey": "QMHCWDVPABYZMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)", "smiles": "CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(C(C)(C=O)C5CCC34C)O)C2C1)C(=O)O"}, {"compound_id": 3439989, "pref_name": "3-[5-(2,5-DIMETHOXYPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]-PYRIDINE", "inchikey": "MKCILWCEVVEMTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O2/c1-26-18-10-11-22(27-2)19(13-18)21-14-20(16-7-6-12-23-15-16)24-25(21)17-8-4-3-5-9-17/h3-13,15,21H,14H2,1-2H3", "smiles": "COc1ccc(OC)c(c1)C2CC(=NN2c3ccccc3)c4cccnc4"}, {"compound_id": 3432079, "pref_name": "SID24803199 ", "inchikey": "UESVKACFLFPBGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O2/c1-16(2)6-11(20)14-12(7-16)21-15(18)9(8-17)13(14)10-4-3-5-19-10/h3-5,13,19H,6-7,18H2,1-2H3", "smiles": "CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C2c3ccc[nH]3)N"}, {"compound_id": 3215042, "pref_name": "BENZENAMINE, 4-BROMO-2-METHYL-", "inchikey": "PCHYYOCUCGCSBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3", "smiles": "Cc1c(N)ccc(Br)c1"}, {"compound_id": 3235513, "pref_name": "DIOCTYL PHOSPHONATE", "inchikey": "CYXGBTZYTXLVDN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H35O3P/c1-3-5-7-9-11-13-15-18-20(17)19-16-14-12-10-8-6-4-2/h20H,3-16H2,1-2H3", "smiles": "O=P(OCCCCCCCC)OCCCCCCCC"}, {"compound_id": 3428713, "pref_name": "4-CHLORO-2-(2-DIMETHYLAMINO-ETHYL)-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "NNUJEKLXNGFWFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN2O2/c1-22(2)9-10-23-19(24)17-14-6-4-3-5-12(14)11-13-7-8-15(21)18(16(13)17)20(23)25/h3-8,11H,9-10H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2c(Cl)ccc3cc4ccccc4c(C1=O)c23"}, {"compound_id": 3212661, "pref_name": "DIALLYL HEXASULFIDE", "inchikey": "RUEMHHSAZHTSOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10S6/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4H,1-2,5-6H2", "smiles": "C=CCSSSSSSCC=C"}, {"compound_id": 3229978, "pref_name": "(5Z,13E,15S)-11A,15-BIS(1-ETHOXYETHOXY)-9A-HYDROXYPROSTA-5,13-DIEN-1-OIC ACID", "inchikey": "WLQQERQCJCWANE-SRILUVNOSA-N", "inchi": "InChI=1/C28H50O7/c1-6-9-12-15-23(34-21(4)32-7-2)18-19-25-24(16-13-10-11-14-17-28(30)31)26(29)20-27(25)35-22(5)33-8-3/h10,13,18-19,21-27,29H,6-9,11-12,14-17,20H2,1-5H3,(H,30,31)", "smiles": "O=C(O)CCCC=CCC1C(O)CC(OC(OCC)C)C1C=CC(OC(OCC)C)CCCCC"}, {"compound_id": 3228022, "pref_name": "4-NITRO-O-ANISIC ACID", "inchikey": "KPJXEWJRJKEOCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "COc1c(ccc(c1)[N+](=O)[O-])C(=O)O"}, {"compound_id": 3214573, "pref_name": "DODECEN-3-OL", "inchikey": "NJRDPOCRDOOHLF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h4,12-13H,2-3,5-11H2,1H3", "smiles": "OC(C=C)CCCCCCCCC"}, {"compound_id": 3198003, "pref_name": "6-HYDROXYINDOLE", "inchikey": "XAWPKHNOFIWWNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1-5,9-10H", "smiles": "Oc1ccc2cc[nH]c2c1"}, {"compound_id": 3199588, "pref_name": "N-(1-ISOPROPYL-2-METHYLPROPYL)DIISOBUTYLAMINE", "inchikey": "PGAQYUJUOZNEOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33N/c1-11(2)9-16(10-12(3)4)15(13(5)6)14(7)8/h11-15H,9-10H2,1-8H3", "smiles": "CC(C)CN(CC(C)C)C(C(C)C)C(C)C"}, {"compound_id": 3218892, "pref_name": "(4R-CIS)-4,4A,5,6,7,8-HEXAHYDRO-4,4A-DIMETHYL-6-(1-METHYLETHYLIDENE)NAPHTHALEN-2(3H)-ONE", "inchikey": "NIIPDXITZPFFTE-ABAIWWIYSA-N", "inchi": "InChI=1/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3", "smiles": "O=C1C=C2CCC(=C(C)C)CC2(C)C(C)C1"}, {"compound_id": 3204079, "pref_name": "2-ACETAMIDO-6-CHLOROBENZOIC ACID", "inchikey": "VFHSJTHAMJFUCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClNO3/c1-5(12)11-7-4-2-3-6(10)8(7)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)", "smiles": "CC(=O)Nc1c(C(=O)O)c(Cl)ccc1"}, {"compound_id": 3197826, "pref_name": "4-AZIDOBENZOYL CHLORIDE", "inchikey": "XXKYTTAVNYTVFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClN3O/c8-7(12)5-1-3-6(4-2-5)10-11-9/h1-4H", "smiles": "ClC(=O)c1ccc(cc1)N=[N+]=[N-]"}, {"compound_id": 3257169, "pref_name": "ALDICARB", "inchikey": "QGLZXHRNAYXIBU-WEVVVXLNSA-N", "inchi": "InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+", "smiles": "CC(C)(/C=N/OC(=O)NC)SC"}, {"compound_id": 3220108, "pref_name": "2,2'-[(1-METHYLETHYLENE)BIS(THIO)]DIANILINE", "inchikey": "JUNGPRNTMDWRKG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18N2S2/c1-11(19-15-9-5-3-7-13(15)17)10-18-14-8-4-2-6-12(14)16/h2-9,11H,10,16-17H2,1H3", "smiles": "S(C=1C=CC=CC1N)CC(SC=2C=CC=CC2N)C"}, {"compound_id": 3443474, "pref_name": "(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-(ISOPROPYLAMINO)BUTAN-2-YL)-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,12-DIYL DIACETATE", "inchikey": "AHLJDXHGAVZXBV-KPOBGGGBSA-N", "inchi": "InChI=1S/C30H51NO4/c1-18(2)31-15-13-19(3)25-10-11-26-24-9-8-22-16-23(34-20(4)32)12-14-29(22,6)27(24)17-28(30(25,26)7)35-21(5)33/h18-19,22-28,31H,8-17H2,1-7H3/t19-,22-,23-,24+,25-,26+,27+,28+,29+,30-/m1/s1", "smiles": "CC(C)NCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C)[C@]12C)OC(=O)C"}, {"compound_id": 3219669, "pref_name": "1,3-NONADIEN-1-YLTHIIRANE", "inchikey": "BZDBQPPCPHHOCH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18S/c1-2-3-4-5-6-7-8-9-11-10-12-11/h6-9,11H,2-5,10H2,1H3", "smiles": "S1CC1C=CC=CCCCCC"}, {"compound_id": 3212186, "pref_name": "M-CHLOROPHENYL ISOCYANATE", "inchikey": "HHIRBXHEYVDUAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H", "smiles": "Clc1cccc(c1)N=C=O"}, {"compound_id": 3234649, "pref_name": "OCTAN-4-ONE", "inchikey": "YWXLSHOWXZUMSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3", "smiles": "CCCCC(=O)CCC"}, {"compound_id": 3255052, "pref_name": "2-(2-(2-METHOXYETHOXY)ETHOXY)ANTHRAQUINONE", "inchikey": "PPQCMDJFLCLHOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O5/c1-22-8-9-23-10-11-24-13-6-7-16-17(12-13)19(21)15-5-3-2-4-14(15)18(16)20/h2-7,12H,8-11H2,1H3", "smiles": "COCCOCCOc1cc2c(cc1)C(=O)c1c(cccc1)C2=O"}, {"compound_id": 2126031, "pref_name": "BMS-903452", "inchikey": "OGIAVRWXUPYGGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl2FN4O4S/c1-33(30,31)15-2-3-18(17(24)8-15)28-12-16(23)19(9-20(28)29)32-14-4-6-27(7-5-14)21-25-10-13(22)11-26-21/h2-3,8-12,14H,4-7H2,1H3", "smiles": "CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)c(F)c1"}, {"compound_id": 3248039, "pref_name": "ETHANOL, 2-[ETHYL[4-[(6-METHOXY-2-BENZOTHIAZOLYL)AZO]PHENYL]AMINO]-", "inchikey": "UDACKEZLXLPHBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O2S/c1-3-22(10-11-23)14-6-4-13(5-7-14)20-21-18-19-16-9-8-15(24-2)12-17(16)25-18/h4-9,12,23H,3,10-11H2,1-2H3/b21-20+", "smiles": "CCN(CCO)c1ccc(cc1)N=Nc1nc2c(s1)cc(OC)cc2"}, {"compound_id": 3438109, "pref_name": "4-METHYL-N'-(3-(METHYLTHIO)BENZYLIDENE)BENZOHYDRAZIDE", "inchikey": "RKEHYWIOAWVHQG-GZTJUZNOSA-N", "inchi": "InChI=1S/C16H16N2OS/c1-12-6-8-14(9-7-12)16(19)18-17-11-13-4-3-5-15(10-13)20-2/h3-11H,1-2H3,(H,18,19)/b17-11+", "smiles": "CSc1cccc(\\C=N\\NC(=O)c2ccc(C)cc2)c1"}, {"compound_id": 3434410, "pref_name": "CARABRYL PROPANOATE", "inchikey": "OWWDVXCPFVYWGX-WJOALVPNSA-N", "inchi": "InChI=1S/C18H26O4/c1-5-16(19)21-10(2)6-7-13-14-8-12-11(3)17(20)22-15(12)9-18(13,14)4/h10,12-15H,3,5-9H2,1-2,4H3/t10?,12-,13?,14+,15-,18-/m1/s1", "smiles": "CCC(=O)OC(C)CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C"}, {"compound_id": 3442414, "pref_name": "2-METHYL-D-DIBOA", "inchikey": "ZLWRCWXTDTUWRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3/c1-6-9(11)10(12)7-4-2-3-5-8(7)13-6/h2-6,12H,1H3", "smiles": "CC1Oc2ccccc2N(O)C1=O"}, {"compound_id": 3432071, "pref_name": "2,8-DISULFANYL-1,9-DIHYDRO-6H-PURIN-6-ONE ", "inchikey": "NDSUZZIWNBVBKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)", "smiles": "Oc1[nH]c(S)nc2nc(S)nc12"}, {"compound_id": 3445836, "pref_name": "1-(NAPHTHA[1,2-D]THIAZOL-2-YL)-3-(2-NITROPHENYL)THIOUREA", "inchikey": "UIPZAMHEKVHZLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4O2S2/c23-22(24)14-8-4-3-7-13(14)19-17(25)21-18-20-16-12-6-2-1-5-11(12)9-10-15(16)26-18/h1-10H,(H2,19,20,21,25)", "smiles": "[O-][N+](=O)c1ccccc1NC(=S)Nc2nc3c(ccc4ccccc34)s2"}, {"compound_id": 3244819, "pref_name": "AMBAMUSTINE", "inchikey": "XPGDODOEEWLHOI-GSDHBNRESA-N", "inchi": "InChI=1S/C29H39Cl2FN4O4S/c1-3-40-29(39)25(11-16-41-2)34-28(38)26(35-27(37)24(33)18-20-7-9-22(32)10-8-20)19-21-5-4-6-23(17-21)36(14-12-30)15-13-31/h4-10,17,24-26H,3,11-16,18-19,33H2,1-2H3,(H,34,38)(H,35,37)/t24-,25-,26-/m0/s1", "smiles": "CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1cccc(c1)N(CCCl)CCCl)NC(=O)[C@@H](N)Cc2ccc(F)cc2"}, {"compound_id": 3239324, "pref_name": "TETRAHYDRO-2-(7-OCTYNYLOXY)-2H-PYRAN", "inchikey": "NNZDDWHYRFZHLF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-2-3-4-5-6-8-11-14-13-10-7-9-12-15-13/h1,13H,3-12H2", "smiles": "C#CCCCCCCOC1OCCCC1"}, {"compound_id": 3193134, "pref_name": "2-AMINONICOTINIC ACID", "inchikey": "KPIVDNYJNOPGBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)", "smiles": "c1cc(c(nc1)N)C(=O)O"}, {"compound_id": 3448165, "pref_name": "TRANS-DIETHYL-2-CYANO-5-((DIMETHYLAMINO)METHYL)-1,3-DITHIAN-2-YLPHOSPHONATE OXALATE", "inchikey": "JXTYKHCTIRXJIX-GJTSMBTKSA-N", "inchi": "InChI=1S/C12H23N2O3PS2.C2H2O4/c1-5-16-18(15,17-6-2)12(10-13)19-8-11(9-20-12)7-14(3)4;3-1(4)2(5)6/h11H,5-9H2,1-4H3;(H,3,4)(H,5,6)/t11-,12-;", "smiles": "CCOP(=O)(OCC)[C@@]1(SC[C@@H](CN(C)C)CS1)C#N.OC(=O)C(=O)O"}, {"compound_id": 2124658, "pref_name": "METOPROLOL FUMARATE", "inchikey": "BRIPGNJWPCKDQZ-WXXKFALUSA-N", "inchi": "InChI=1S/2C15H25NO3.C4H4O4/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+", "smiles": "COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3250054, "pref_name": "2-CHLORO-3,4-DIMETHOXYBENZAMIDE", "inchikey": "RTGUEWMXSKEOOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO3/c1-13-6-4-3-5(9(11)12)7(10)8(6)14-2/h3-4H,1-2H3,(H2,11,12)", "smiles": "COC1=C(C(=C(C=C1)C(=O)N)Cl)OC"}, {"compound_id": 3249635, "pref_name": "PYRROLIDINE", "inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2", "smiles": "C1CCNC1"}, {"compound_id": 3207764, "pref_name": "N2-FORMYL-L-ARGININE", "inchikey": "MBDCBOQSTZRKJP-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H14N4O3/c8-7(9)10-3-1-2-5(6(13)14)11-4-12/h4-5H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t5-/m0/s1", "smiles": "NC(=N)NCCC[C@H](NC=O)C(=O)O"}, {"compound_id": 3238947, "pref_name": "BENZOIC ACID, 2,5-DINITRO-", "inchikey": "YKMDNKRCCODWMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O6/c10-7(11)5-3-4(8(12)13)1-2-6(5)9(14)15/h1-3H,(H,10,11)", "smiles": "OC(=O)c1c(ccc(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3450548, "pref_name": "METHYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-3-ETHYLPENTANOATE", "inchikey": "RABOTRMKTLTIBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26N4O5S/c1-6-11(7-2)12(13(20)24-5)25(22,23)14-16-10-19(17-14)15(21)18(8-3)9-4/h10-12H,6-9H2,1-5H3", "smiles": "CCC(CC)C(C(=O)OC)S(=O)(=O)c1ncn(n1)C(=O)N(CC)CC"}, {"compound_id": 3242828, "pref_name": "2-CHLORO-1,5-DIFLUORO-3-NITROBENZENE", "inchikey": "RUWWVEDLBSUWIX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2ClF2NO2/c7-6-4(9)1-3(8)2-5(6)10(11)12/h1-2H", "smiles": "O=[N+]([O-])C=1C=C(F)C=C(F)C1Cl"}, {"compound_id": 3436321, "pref_name": "N-(3-CHLOROPHENYL)-6-METHYL-2-OXO-4-(THIOPHEN-2-YL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE ", "inchikey": "YCFVGBSVROYAAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O2S/c1-9-13(15(21)19-11-5-2-4-10(17)8-11)14(20-16(22)18-9)12-6-3-7-23-12/h2-8,14H,1H3,(H,19,21)(H2,18,20,22)", "smiles": "CC1=C(C(NC(=O)N1)c2cccs2)C(=O)Nc3cccc(Cl)c3"}, {"compound_id": 3243977, "pref_name": "MIROSAMICIN", "inchikey": "WWIDEZOUVSJVHS-ZPQCYHEESA-N", "inchi": "InChI=1S/C37H61NO13/c1-11-27-37(43,18-46-36-33(45-10)32(44-9)29(41)23(6)48-36)34-26(49-34)14-13-25(39)20(3)16-21(4)31(19(2)12-15-28(40)50-27)51-35-30(42)24(38(7)8)17-22(5)47-35/h12-15,19-24,26-27,29-36,41-43H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24-,26-,27+,29+,30+,31+,32+,33+,34+,35-,36+,37-/m0/s1", "smiles": "CC[C@@H]1[C@]([C@H]2[C@@H](O2)/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)C)(CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC)O"}, {"compound_id": 3233360, "pref_name": "ZABICIPRIL", "inchikey": "OMGPCTGQLHHVDU-SSXGPBTGSA-N", "inchi": "InChI=1S/C23H32N2O5/c1-3-30-23(29)19(14-9-16-7-5-4-6-8-16)24-15(2)21(26)25-18-12-10-17(11-13-18)20(25)22(27)28/h4-8,15,17-20,24H,3,9-14H2,1-2H3,(H,27,28)/t15-,17?,18?,19-,20-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2C3CCC(CC3)[C@H]2C(O)=O"}, {"compound_id": 3245888, "pref_name": "(2,3-EPOXYPHYTYL)MENAQUINONE", "inchikey": "KUTXFBIHPWIDJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C3(OC13C)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3459040, "pref_name": "4'-METHYLBENZALDEHYDE-THIOSEMICARBAZONE", "inchikey": "IUQXMWKEVKAVQT-WDZFZDKYSA-N", "inchi": "InChI=1S/C9H11N3S/c1-7-2-4-8(5-3-7)6-11-12-9(10)13/h2-6H,1H3,(H3,10,12,13)/b11-6-", "smiles": "Cc1ccc(\\C=N/NC(=S)N)cc1"}, {"compound_id": 3458526, "pref_name": "6B,9A-DIHYDRO-7H-9,10-DIOXA-PENTALENO[2,1-A]NAPHTHALEN-8-ONE", "inchikey": "CQZXWMWTIYBXIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O3/c15-12-7-11-10-6-5-8-3-1-2-4-9(8)13(10)17-14(11)16-12/h1-6,11,14H,7H2", "smiles": "O=C1CC2C(O1)Oc3c2ccc4ccccc34"}, {"compound_id": 3228021, "pref_name": "2,2-DIMETHOXY-1-(2-PHENYLETHOXY)ETHANOL", "inchikey": "CSUCHWPVXAASIC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O4/c1-14-12(15-2)11(13)16-9-8-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3", "smiles": "OC(OCCC=1C=CC=CC1)C(OC)OC"}, {"compound_id": 3426807, "pref_name": "2-(PIPERIDIN-1-YL)CYCLOHEXANOL ", "inchikey": "UXCABTUQGBBPPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO/c13-11-7-3-2-6-10(11)12-8-4-1-5-9-12/h10-11,13H,1-9H2", "smiles": "OC1CCCCC1N2CCCCC2"}, {"compound_id": 3237645, "pref_name": "17-HYDROXY-3-METHOXYESTRA-2,5(10)-DIENE-17-CARBONITRILE", "inchikey": "MEEGGHJZTZFSBQ-WYGKVCCSSA-N", "inchi": "InChI=1/C20H27NO2/c1-19-9-7-16-15-6-4-14(23-2)11-13(15)3-5-17(16)18(19)8-10-20(19,22)12-21/h4,16-18,22H,3,5-11H2,1-2H3", "smiles": "N#CC1(O)CCC2C3CCC4=C(CC=C(OC)C4)C3CCC21C"}, {"compound_id": 3449452, "pref_name": "3,4-DI-(2,6-DICHLOROPHENYL)FUROXAN", "inchikey": "WJPVDVKXKHTUFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6Cl4N2O2/c15-7-3-1-4-8(16)11(7)13-14(20(21)22-19-13)12-9(17)5-2-6-10(12)18/h1-6H", "smiles": "[O-][n+]1onc(c2c(Cl)cccc2Cl)c1c3c(Cl)cccc3Cl"}, {"compound_id": 3200401, "pref_name": "ETHYL 3-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)ACRYLATE", "inchikey": "SGHXYRRAFDSHBV-CMDGGOBGSA-N", "inchi": "InChI=1/C14H22O2/c1-5-16-13(15)9-8-12-11(2)7-6-10-14(12,3)4/h8-9H,5-7,10H2,1-4H3", "smiles": "O=C(OCC)C=CC1=C(C)CCCC1(C)C"}, {"compound_id": 3227748, "pref_name": "N-ACETYL-N-(2-HYDROXYETHYL)-N'-OLEOYLETHYLENEDIAMINE", "inchikey": "KBJXJWRZGPVXFX-KHPPLWFESA-N", "inchi": "InChI=1S/C24H46N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(29)25-19-20-26(21-22-27)23(2)28/h10-11,27H,3-9,12-22H2,1-2H3,(H,25,29)/b11-10-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)NCCN(CCO)C(C)=O"}, {"compound_id": 3217683, "pref_name": "METHYL N-(3-METHOXY-3-OXOPROPYL)-N-METHYL-\u00df-ALANINATE", "inchikey": "TYINRDVTTNNFKL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NO4/c1-10(6-4-8(11)13-2)7-5-9(12)14-3/h4-7H2,1-3H3", "smiles": "O=C(OC)CCN(C)CCC(=O)OC"}, {"compound_id": 3215713, "pref_name": "2-BUTENAMIDE, 3-AMINO-", "inchikey": "UAUSQEVPWPGBHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O/c1-3(5)2-4(6)7/h2H,5H2,1H3,(H2,6,7)/b3-2+", "smiles": "C/C(=CC(=O)N)/N"}, {"compound_id": 3445610, "pref_name": "N,N'-BIS(4-CHLOROPHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE", "inchikey": "JKTJYOGVIGQSTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl2N3O2/c1-12-18(20(27)25-16-7-3-14(22)4-8-16)11-19(13(2)24-12)21(28)26-17-9-5-15(23)6-10-17/h3-10,24H,11H2,1-2H3,(H,25,27)(H,26,28)", "smiles": "CC1=C(CC(=C(C)N1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3226167, "pref_name": "ETHANONE, 1-(2,2-DIMETYL-2H-1-BENZOPYRAN-6-YL)-", "inchikey": "ZAJTXVHECZCXLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3", "smiles": "CC(=O)c1ccc2OC(C)(C)C=Cc2c1"}, {"compound_id": 3436595, "pref_name": "3,4-BIS(4-HYDROXYPHENYL)BUTANENITRILE", "inchikey": "PSUVUCFAOBYJQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c17-10-9-14(13-3-7-16(19)8-4-13)11-12-1-5-15(18)6-2-12/h1-8,14,18-19H,9,11H2", "smiles": "Oc1ccc(CC(CC#N)c2ccc(O)cc2)cc1"}, {"compound_id": 3459356, "pref_name": "17-[2-(2-OXOPYRROLIDIN-1-YL)ETHYL]-17-AZAPENTACYCLO[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]NONADECA-2,4,6,9(14),10,12-HEXAENE-16,18-DIONE", "inchikey": "IKJUTZUFTFGUMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N2O3/c27-18-10-5-11-25(18)12-13-26-23(28)21-19-14-6-1-2-7-15(14)20(22(21)24(26)29)17-9-4-3-8-16(17)19/h1-4,6-9,19-22H,5,10-13H2", "smiles": "O=C1CCCN1CCN2C(=O)C3C(C4c5ccccc5C3c6ccccc46)C2=O"}, {"compound_id": 3209794, "pref_name": "PROPANEDIOIC ACID, (1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)-, DIETHYL ESTER", "inchikey": "SZNGBHWKVWEBKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO6/c1-3-21-14(19)11(15(20)22-4-2)16-12(17)9-7-5-6-8-10(9)13(16)18/h5-8,11H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(N1C(=O)c2c(cccc2)C1=O)C(=O)OCC"}, {"compound_id": 3262346, "pref_name": "CYCLOHEXANOL, 2-METHYL-5-(1-METHYLETHENYL)-, (1R,2R,5R)-REL-", "inchikey": "KRCZYMFUWVJCLI-OPRDCNLKSA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1", "smiles": "CC(=C)C1(C)CCCCC1O"}, {"compound_id": 3213542, "pref_name": "3-METHYL-4-(2,2,6-TRIMETHYLCYCLOHEXYL)BUTAN-2-ONE", "inchikey": "NSCHHIJUBNTNRY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h10-11,13H,6-9H2,1-5H3", "smiles": "O=C(C)C(C)CC1C(C)CCCC1(C)C"}, {"compound_id": 3234663, "pref_name": "2-[2,4-BIS(TERT-PENTYLPHENOXY)]HEXANOIC ACID", "inchikey": "YZYMIFDQSDOKLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H36O3/c1-8-11-12-19(20(23)24)25-18-14-13-16(21(4,5)9-2)15-17(18)22(6,7)10-3/h13-15,19H,8-12H2,1-7H3,(H,23,24)", "smiles": "CCCCC(Oc1ccc(cc1C(C)(C)CC)C(C)(C)CC)C(O)=O"}, {"compound_id": 3215373, "pref_name": "2,4,6-TRIMETHYLPHENOL", "inchikey": "BPRYUXCVCCNUFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3", "smiles": "Cc1cc(C)c(O)c(C)c1"}, {"compound_id": 3429803, "pref_name": "3,3'-(THIOPHEN-2-YLMETHYLENE)BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "VGJKTZUBVAMNAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14O6S/c24-20-12-6-1-3-8-14(12)28-22(26)18(20)17(16-10-5-11-30-16)19-21(25)13-7-2-4-9-15(13)29-23(19)27/h1-11,17,24-25H", "smiles": "OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4cccs4)C(=O)Oc5ccccc15"}, {"compound_id": 3228766, "pref_name": "ETHYLPHOSPHONOTHIOIC ACID, O-(2-CHLORO-4-NITROPHENYL O-(1-METHYLETHYL)ESTER)", "inchikey": "QINWTFKFPMRNJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClNO4PS/c1-4-18(19,16-8(2)3)17-11-6-5-9(13(14)15)7-10(11)12/h5-8H,4H2,1-3H3", "smiles": "CC[P](=S)(OC(C)C)Oc1ccc(cc1Cl)[N+]([O-])=O"}, {"compound_id": 3453216, "pref_name": "5-[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL]-4-ISOPROPYL-4H-1,2,4-TRIAZOLE-3-THIOL", "inchikey": "KRDSDHPTOHGQKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N6S2/c1-14(2)25-17(21-23-19(25)27)13-28-20-24-22-18(15-9-5-3-6-10-15)26(20)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3,(H,23,27)", "smiles": "CC(C)n1c(S)nnc1CSc2nnc(c3ccccc3)n2c4ccccc4"}, {"compound_id": 3453646, "pref_name": "METHYL 3-(SEC-BUTYLTHIO(ETHOXY)PHOSPHORYL)-2-OXOOXAZOLIDINE-4-CARBOXYLATE", "inchikey": "NEVQNDTVGWIJNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20NO6PS/c1-5-8(3)20-19(15,18-6-2)12-9(10(13)16-4)7-17-11(12)14/h8-9H,5-7H2,1-4H3", "smiles": "CCOP(=O)(SC(C)CC)N1C(COC1=O)C(=O)OC"}, {"compound_id": 3435153, "pref_name": "FORMIC ACID(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALEN-4-YLMETHYL ESTER", "inchikey": "MWEMUHCVMVLXGW-CKJXQJPGSA-N", "inchi": "InChI=1S/C23H23NO8/c1-26-19-4-12(5-20(27-2)23(19)28-3)21-13-6-17-18(31-11-30-17)7-14(13)22-16(9-32-24-22)15(21)8-29-10-25/h4-7,10,15-16,21H,8-9,11H2,1-3H3/t15-,16-,21+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H](COC=O)[C@@H]3CON=C3c4cc5OCOc5cc24"}, {"compound_id": 3444251, "pref_name": "6-(M-TOLYLAMINO)-1,3,5-TRIAZINE-2,4-DIYL BIS(4-METHOXYPHENYLCARBAMODITHIOATE)", "inchikey": "UOHZOTLWBNNGCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6O2S4/c1-16-5-4-6-19(15-16)27-22-30-23(37-25(35)28-17-7-11-20(33-2)12-8-17)32-24(31-22)38-26(36)29-18-9-13-21(34-3)14-10-18/h4-15H,1-3H3,(H,28,35)(H,29,36)(H,27,30,31,32)", "smiles": "COc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc4ccc(OC)cc4)n2)cc1"}, {"compound_id": 3217222, "pref_name": "BENZENEDIAZONIUM, 4-(DIETHYLAMINO)-2-ETHOXY-, TETRAFLUOROBORATE(1-)", "inchikey": "ZDYXCTXUWJOXLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N3O/c1-4-15(5-2)10-7-8-11(14-13)12(9-10)16-6-3/h7-9H,4-6H2,1-3H3/q+1", "smiles": "F[B-](F)(F)F.CCOc1c(ccc(c1)N(CC)CC)[N+]#N"}, {"compound_id": 3449133, "pref_name": "1-(2-CHLOROPHENYL)-3-(5-(2-FLUOROPHENYLAMINO)-1,3,4-OXADIAZOL-2-YL)-6-METHYLPYRIDAZIN-4(1H)-ONE", "inchikey": "BVTOSGCPYSUSMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClFN5O2/c1-11-10-16(27)17(25-26(11)15-9-5-2-6-12(15)20)18-23-24-19(28-18)22-14-8-4-3-7-13(14)21/h2-10H,1H3,(H,22,24)", "smiles": "CC1=CC(=O)C(=NN1c2ccccc2Cl)c3oc(Nc4ccccc4F)nn3"}, {"compound_id": 3236526, "pref_name": "BENZOIC ACID, 5-(ACETYLAMINO)-2-AMINO-", "inchikey": "GSOHXJQXAKNJES-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,10H2,1H3,(H,11,12)(H,13,14)", "smiles": "CC(=O)Nc1ccc(N)c(c1)C(=O)O"}, {"compound_id": 2323842, "pref_name": "ALECTINIB", "inchikey": "KDGFLJKFZUIJMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3", "smiles": "CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O"}, {"compound_id": 3214195, "pref_name": "2-ETHYL-5,9-DIMETHYLDECA-2,4,8-TRIENAL", "inchikey": "CBCNSUNKJFIOKF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-5-14(11-15)10-9-13(4)8-6-7-12(2)3/h7,9-11H,5-6,8H2,1-4H3", "smiles": "O=CC(=CC=C(C)CCC=C(C)C)CC"}, {"compound_id": 3210374, "pref_name": "ZIRAM", "inchikey": "DUBNHZYBDBBJHD-UHFFFAOYSA-L", "inchi": "InChI=1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2", "smiles": "[Zn++].CN(C)C([S-])=S.CN(C)C([S-])=S"}, {"compound_id": 3430464, "pref_name": "ALTHOLACTONE", "inchikey": "ZKIRVBNLJKGIEM-WKSBVSIWSA-N", "inchi": "InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m0/s1", "smiles": "O[C@H]1[C@@H]2OC(=O)C=C[C@@H]2O[C@@H]1c3ccccc3"}, {"compound_id": 3231485, "pref_name": "PRENDEROL", "inchikey": "XRVCFZPJAHWYTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3", "smiles": "CCC(CC)(CO)CO"}, {"compound_id": 3221811, "pref_name": "1-HEPTANAMINE, 2-PROPYL-", "inchikey": "SSOBBNSVCWLYPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23N/c1-3-5-6-8-10(9-11)7-4-2/h10H,3-9,11H2,1-2H3", "smiles": "CCCCCC(CN)CCC"}, {"compound_id": 3460922, "pref_name": "YADANZIOSIDE G", "inchikey": "YNYBTCKMNHXXGZ-FIHJRPEFSA-N", "inchi": "InChI=1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h8,10,14,16,18-19,22-29,31,37,41-45H,9,11-12H2,1-7H3/b13-8+/t14-,16-,18+,19+,22+,23-,24+,25+,26+,27+,28+,29-,31+,34-,35+,36+/m0/s1", "smiles": "COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5[C@H](C)C(=O)C(=C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)OC(=O)[C@H](OC(=O)\\C=C(/C)\\C(C)(C)OC(=O)C)[C@@H]24"}, {"compound_id": 3436295, "pref_name": "4-BENZYL-2-(3-(4-ETHYLPIPERAZIN-1-YL)PROPYL)-6-PHENYLPYRIDAZIN-3(2H)-ONE", "inchikey": "DFKSAZSYZOAJKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N4O/c1-2-28-16-18-29(19-17-28)14-9-15-30-26(31)24(20-22-10-5-3-6-11-22)21-25(27-30)23-12-7-4-8-13-23/h3-8,10-13,21H,2,9,14-20H2,1H3", "smiles": "CCN1CCN(CCCN2N=C(C=C(Cc3ccccc3)C2=O)c4ccccc4)CC1"}, {"compound_id": 3193796, "pref_name": "1,8-DICHLORODIBENZO-P-DIOXIN", "inchikey": "PLZYIHQBHROTFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O2/c13-7-4-5-9-11(6-7)16-12-8(14)2-1-3-10(12)15-9/h1-6H", "smiles": "ClC1=CC=C2OC3=CC=CC(Cl)=C3OC2=C1"}, {"compound_id": 3440979, "pref_name": "9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE CYANAMIDE", "inchikey": "FYHPSEVPZYGTOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4O/c1-12-6-9(15-11(16-12)14-7-13)8-4-2-3-5-10(8)17-12/h2-5,9H,6H2,1H3,(H2,14,15,16)", "smiles": "CC12CC(N\\C(=N\\C#N)\\N1)c3ccccc3O2"}, {"compound_id": 3458814, "pref_name": "(E)-N'-(3,5-DIBROMO-2-HYDROXYBENZYLIDENE)-2-HYDROXY-4-METHYLBENZOHYDRAZIDE", "inchikey": "IKAZUYJJYSAFIE-CNHKJKLMSA-N", "inchi": "InChI=1S/C15H12Br2N2O3/c1-8-2-3-11(13(20)4-8)15(22)19-18-7-9-5-10(16)6-12(17)14(9)21/h2-7,20-21H,1H3,(H,19,22)/b18-7+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2cc(Br)cc(Br)c2O)c(O)c1"}, {"compound_id": 3256905, "pref_name": "5-METHYL-1H-INDENE", "inchikey": "YLHSETDFVAXPRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10/c1-8-5-6-9-3-2-4-10(9)7-8/h2,4-7H,3H2,1H3", "smiles": "Cc1cc2c(CC=C2)cc1"}, {"compound_id": 3220780, "pref_name": "HEXANEDIOIC ACID, DITRIDECYL ESTER", "inchikey": "LZJUZSYHFSVIGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H62O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-35-31(33)27-23-24-28-32(34)36-30-26-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3", "smiles": "CCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCC"}, {"compound_id": 2123421, "pref_name": "CHLOROTHIAZIDE SODIUM", "inchikey": "CPIWHAFLBZQYLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN3O4S2.Na/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5;/h1-3H,(H2-,9,10,11,12,13);/q-1;+1", "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O.[Na+]"}, {"compound_id": 3234559, "pref_name": "TETRAHYDRO-6-METHYL-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-2H-PYRAN-2-ONE", "inchikey": "BAIZNVNREZOVOH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-10-6-5-7-15(3,4)14(10)12-8-11(2)17-13(16)9-12/h6,11-12,14H,5,7-9H2,1-4H3", "smiles": "O=C1OC(C)CC(C1)C2C(=CCCC2(C)C)C"}, {"compound_id": 3251046, "pref_name": "N-(N-((PHENYLMETHOXY)CARBONYL)-L-LEUCYL)-L-ISOLEUCINE", "inchikey": "VFBACQGDAHTASH-XIRDDKMYSA-N", "inchi": "InChI=1S/C20H30N2O5/c1-5-14(4)17(19(24)25)22-18(23)16(11-13(2)3)21-20(26)27-12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,5,11-12H2,1-4H3,(H,21,26)(H,22,23)(H,24,25)/t14-,16-,17-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)O"}, {"compound_id": 3455063, "pref_name": "(1S,2S,5S,6R,7R,8R,9R,12R)-6,12-BIS(ACETYLOXY)-7-(BENZOYLOXY)-2-HYDROXY-8-(4-METHOXYBUTYL)-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-YL BENZOATE", "inchikey": "JHTXDDLQJDLFCM-MADCNHOOSA-N", "inchi": "InChI=1S/C37H46O11/c1-23(38)44-31-29-27(19-13-14-22-43-6)30(46-33(41)26-17-11-8-12-18-26)36(47-24(2)39)28(45-32(40)25-15-9-7-10-16-25)20-21-35(5,42)37(31,36)48-34(29,3)4/h7-12,15-18,27-31,42H,13-14,19-22H2,1-6H3/t27-,28+,29-,30-,31-,35+,36-,37+/m1/s1", "smiles": "COCCCC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]3(OC(=O)C)[C@H](CC[C@](C)(O)[C@]34OC(C)(C)[C@H]1[C@H]4OC(=O)C)OC(=O)c5ccccc5"}, {"compound_id": 3433294, "pref_name": "DIETHYL PHENYL(2-(TRIFLUOROMETHYL)BENZAMIDO)METHYLPHOSPHONATE", "inchikey": "YXEHLYVKAHCMQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21F3NO4P/c1-3-26-28(25,27-4-2)18(14-10-6-5-7-11-14)23-17(24)15-12-8-9-13-16(15)19(20,21)22/h5-13,18H,3-4H2,1-2H3,(H,23,24)", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1ccccc1C(F)(F)F)c2ccccc2"}, {"compound_id": 3200507, "pref_name": "1-(1-PHENYLETHYL)-4-[1-(3,4-XYLYL)ETHYL]BENZENE", "inchikey": "NTASRDMNIODWLU-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-17-10-11-24(16-18(17)2)20(4)23-14-12-22(13-15-23)19(3)21-8-6-5-7-9-21/h5-16,19-20H,1-4H3", "smiles": "C=1C=CC(=CC1)C(C2=CC=C(C=C2)C(C3=CC=C(C(=C3)C)C)C)C"}, {"compound_id": 2321536, "pref_name": "AT-7519", "inchikey": "OVPNQJVDAFNBDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)", "smiles": "O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl"}, {"compound_id": 3438455, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 2-CHLOROPROPANOATE", "inchikey": "RGAFRKQJHWIWNR-SGUBAKSOSA-N", "inchi": "InChI=1S/C13H23ClO2/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12H,5-7H2,1-4H3/t9-,10?,11+,12-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(C)Cl"}, {"compound_id": 3208322, "pref_name": "1,4-PENTADIENE", "inchikey": "QYZLKGVUSQXAMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2", "smiles": "C=CCC=C"}, {"compound_id": 3204511, "pref_name": "2-HEPTENAL", "inchikey": "NDFKTBCGKNOHPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+", "smiles": "CCCC/C=C/C=O"}, {"compound_id": 3450272, "pref_name": "5-CHLORO-3-FLUORO-2-{4-[(R)-1-(5-METHYLTHIO-1,3,4-OXADIAZOL-2-YL)ETHOXY]PHENOXY}PYRIDINE", "inchikey": "DXHVLLMGOWBDKR-SECBINFHSA-N", "inchi": "InChI=1S/C16H13ClFN3O3S/c1-9(14-20-21-16(24-14)25-2)22-11-3-5-12(6-4-11)23-15-13(18)7-10(17)8-19-15/h3-9H,1-2H3/t9-/m1/s1", "smiles": "CSc1oc(nn1)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2"}, {"compound_id": 3223064, "pref_name": "HMMM TP353", "inchikey": "TXFCZCYWLIIXLR-UHFFFAOYSA-N", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O)"}, {"compound_id": 3435991, "pref_name": "3,3-DIETHYL-4,5-DIHYDRO-5-(4-[4-NITROPHENYL]PIPERAZINYLMETHYL)-2(3H)-FURANONE", "inchikey": "SQLHGBJYBLLIMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O4/c1-3-19(4-2)13-17(26-18(19)23)14-20-9-11-21(12-10-20)15-5-7-16(8-6-15)22(24)25/h5-8,17H,3-4,9-14H2,1-2H3", "smiles": "CCC1(CC)CC(CN2CCN(CC2)c3ccc(cc3)[N+](=O)[O-])OC1=O"}, {"compound_id": 3207073, "pref_name": "PERFLUOROTRIDECANE", "inchikey": "XJRHWVMSUNRDCA-UHFFFAOYSA-N", "inchi": 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"CC(C)C1CC2C(CC1C=C2C)C=O"}, {"compound_id": 3454853, "pref_name": "N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-2,3-DIMETHYLANILINE", "inchikey": "IZDGRBCVBXMLSQ-HTXNQAPBSA-N", "inchi": "InChI=1S/C17H16ClN3S/c1-11-5-4-6-15(12(11)2)19-17-20-16(21(3)22-17)13-7-9-14(18)10-8-13/h4-10H,1-3H3/b19-17+", "smiles": "CN1S\\C(=N\\c2cccc(C)c2C)\\N=C1c3ccc(Cl)cc3"}, {"compound_id": 3439647, "pref_name": "2-[{(PHENYL)AMINO}METHYL]-8-PHENYL-PYRAZOLO[3,4-D][1,3,4]THIADIAZOLO[3,2-A]PYRIMIDIN-4(1H)-ONE", "inchikey": "MCNCILUOUOCBPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N6OS/c26-18-15-11-21-24(14-9-5-2-6-10-14)17(15)22-19-25(18)23-16(27-19)12-20-13-7-3-1-4-8-13/h1-11,20H,12H2", "smiles": "O=C1N2N=C(CNc3ccccc3)SC2=Nc4c1cnn4c5ccccc5"}, {"compound_id": 3432676, "pref_name": "ETHYL 4-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-CHLOROBENZO[D]THIAZOL-2-YLTHIO)BUTANOATE", "inchikey": "HHTITQOCSFIBQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22ClN3O4S2/c1-5-26-15(24)7-6-8-28-17-21-12-10-13(11(20)9-14(12)29-17)23-18(25)27-16(22-23)19(2,3)4/h9-10H,5-8H2,1-4H3", "smiles": "CCOC(=O)CCCSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Cl)cc2s1"}, {"compound_id": 3202214, "pref_name": "FLOCTAFENIC ACID", "inchikey": "RGUIKQRAZCQMBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F3N2O2/c18-17(19,20)12-6-3-5-10-14(8-9-21-15(10)12)22-13-7-2-1-4-11(13)16(23)24/h1-9H,(H,21,22)(H,23,24)", "smiles": "OC(=O)c1ccccc1Nc1ccnc2c(cccc12)C(F)(F)F"}, {"compound_id": 3224635, "pref_name": "5-[[4-[(2-BROMO-1-OXOALLYL)AMINO]BENZOYL]AMINO]-3-[[5-[(2-BROMO-1-OXOALLYL)AMINO]-2-SULPHOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "YCNUFQQLPRQJHX-UHFFFAOYSA-N", "inchi": "InChI=1/C29H21Br2N5O13S3/c1-13(30)27(38)32-17-5-3-15(4-6-17)29(40)34-21-12-19(50(41,42)43)9-16-10-23(52(47,48)49)25(26(37)24(16)21)36-35-20-11-18(33-28(39)14(2)31)7-8-22(20)51(44,45)46/h3-12,37H,1-2H2,(H,32,38)(H,33,39)(H,34,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)", "smiles": "O=C(NC1=CC=C(C=C1)C(=O)NC2=CC(=CC3=CC(=C(N=NC4=CC(=CC=C4S(=O)(=O)O)NC(=O)C(Br)=C)C(O)=C32)S(=O)(=O)O)S(=O)(=O)O)C(Br)=C"}, {"compound_id": 3447138, "pref_name": "RS-TRANS-4-((4-CHLORO-N-ISOBUTYLPENT-2-ENAMIDO)METHYL)BENZAMIDE ", "inchikey": "JDEFLXKYDGBOQK-RUDMXATFSA-N", "inchi": "InChI=1S/C17H23ClN2O2/c1-12(2)10-20(16(21)9-4-13(3)18)11-14-5-7-15(8-6-14)17(19)22/h4-9,12-13H,10-11H2,1-3H3,(H2,19,22)/b9-4+", "smiles": "CC(C)CN(Cc1ccc(cc1)C(=O)N)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3432861, "pref_name": "2-FLUORO-N-(ISOINDOLIN-2-YL)BENZAMIDE", "inchikey": "ZHUDEDRRMCCNFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13FN2O/c16-14-8-4-3-7-13(14)15(19)17-18-9-11-5-1-2-6-12(11)10-18/h1-8H,9-10H2,(H,17,19)", "smiles": "Fc1ccccc1C(=O)NN2Cc3ccccc3C2"}, {"compound_id": 3206289, "pref_name": "1,3,5-TRIAZINE-2,4,6(1H,3H,5H)-TRIONE, TRIHYDRAZONE", "inchikey": "CZGWDPMDAIPURF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9N9/c4-10-1-7-2(11-5)9-3(8-1)12-6/h4-6H2,(H3,7,8,9,10,11,12)", "smiles": "NNc1nc(NN)nc(NN)n1"}, {"compound_id": 3443077, "pref_name": "4-CHLORO-N-((4-OXO-4H-QUINAZOLIN-3-YL)CARBONYL)BENZENESULFONAMIDE", "inchikey": "ZQYZJFUOQJXDGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClN3O4S/c16-10-5-7-11(8-6-10)24(22,23)18-15(21)19-9-17-13-4-2-1-3-12(13)14(19)20/h1-9H,(H,18,21)", "smiles": "Clc1ccc(cc1)S(=O)(=O)NC(=O)N2C=Nc3ccccc3C2=O"}, {"compound_id": 3259042, "pref_name": "2-HYDROXYNAPHTHALENE-1-CARBALDEHYDE [(2-HYDROXY-1-NAPHTHYL)METHYLENE]HYDRAZONE", "inchikey": "SYRBOMODLUADBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H16N2O2/c25-21-11-9-15-5-1-3-7-17(15)19(21)13-23-24-14-20-18-8-4-2-6-16(18)10-12-22(20)26/h1-14,25-26H", "smiles": "OC=1C=CC=2C=CC=CC2C1C=NN=CC3=C(O)C=CC=4C=CC=CC43"}, {"compound_id": 3203700, "pref_name": "PENTOMONE", "inchikey": "MTJTVTZUEKVNTG-YJEDKTMASA-N", "inchi": "InChI=1S/C24H26O5/c1-24(2)22-15(11-13-7-5-9-17(26-3)20(13)28-22)19(25)16-12-14-8-6-10-18(27-4)21(14)29-23(16)24/h5-10,15-16,22-23H,11-12H2,1-4H3/t15-,16+,22-,23+", "smiles": "COc1cccc2C[C@H]3[C@@H](Oc12)C(C)(C)[C@H]4Oc5c(C[C@H]4C3=O)cccc5OC"}, {"compound_id": 3435819, "pref_name": "1-(2-{4-[3-(2,4-DIMETHOXY-PHENYL)-4,5-DIHYDRO-ISOXAZOL-5-YLMETHYL]-2-METHOXY-PHENOXY}-ETHYL)-PIPERIDINE", "inchikey": "NVMUHUSSOJAJKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34N2O5/c1-29-20-8-9-22(25(18-20)30-2)23-17-21(33-27-23)15-19-7-10-24(26(16-19)31-3)32-14-13-28-11-5-4-6-12-28/h7-10,16,18,21H,4-6,11-15,17H2,1-3H3", "smiles": "COc1ccc(C2=NOC(Cc3ccc(OCCN4CCCCC4)c(OC)c3)C2)c(OC)c1"}, {"compound_id": 3427380, "pref_name": "3-HYDROXYBENZOIC ACID", "inchikey": "IJFXRHURBJZNAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)", "smiles": "OC(=O)c1cccc(O)c1"}, {"compound_id": 3238301, "pref_name": "N-[(1-ETHYL-2-PYRROLIDINYL)METHYL]-5-(ETHYLSULPHONYL)-2-METHOXY-4-NITROBENZAMIDE", "inchikey": "AHGRUFWMUYBFSG-UHFFFAOYSA-N", "inchi": "InChI=1/C17H25N3O6S/c1-4-19-8-6-7-12(19)11-18-17(21)13-9-16(27(24,25)5-2)14(20(22)23)10-15(13)26-3/h9-10,12H,4-8,11H2,1-3H3,(H,18,21)", "smiles": "O=C(NCC1N(CC)CCC1)C=2C=C(C(=CC2OC)[N+](=O)[O-])S(=O)(=O)CC"}, {"compound_id": 3218749, "pref_name": "4-[2-(TRIMETHOXYSILYL)ETHYL]BENZENE-1-SULPHONYL AZIDE", "inchikey": "NXBOTJRZWNVHBE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17N3O5SSi/c1-17-21(18-2,19-3)9-8-10-4-6-11(7-5-10)20(15,16)14-13-12/h4-7H,8-9H2,1-3H3", "smiles": "[N-]=[N+]=NS(=O)(=O)C1=CC=C(C=C1)CC[Si](OC)(OC)OC"}, {"compound_id": 3215831, "pref_name": "METHISAZONE", "inchikey": "DLGSOJOOYHWROO-XYOKQWHBSA-N", "inchi": "InChI=1S/C10H10N4OS/c1-14-7-5-3-2-4-6(7)8(9(14)15)12-13-10(11)16/h2-5H,1H3,(H3,11,13,16)/b12-8-", "smiles": "CN1C(=O)/C(=NNC(=S)N)/c2c1cccc2"}, {"compound_id": 2127417, "pref_name": "MOCETINOSTAT", "inchikey": "HRNLUBSXIHFDHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)", "smiles": "Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1"}, {"compound_id": 2320298, "pref_name": "CHLORQUINALDOL", "inchikey": "GPTXWRGISTZRIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3", "smiles": "Cc1ccc2c(Cl)cc(Cl)c(O)c2n1"}, {"compound_id": 3434101, "pref_name": "2-CHLORO-5-((5-METHOXY-7-METHYL-8-NITRO-2,3,6,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDIN-1(5H)-YL)METHYL)THIAZOLE", "inchikey": "MWULQWABMSNGLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClN4O3S/c1-8-5-10(21-2)17-4-3-16(12(17)11(8)18(19)20)7-9-6-15-13(14)22-9/h6,8,10H,3-5,7H2,1-2H3", "smiles": "COC1CC(C)C(=C2N(Cc3cnc(Cl)s3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3246209, "pref_name": "3,5-BIS(\u00df-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOPYRYLIUM CHLORIDE", "inchikey": "YQGOMJJYIKNHEM-DHJOXOLYSA-M", "inchi": "InChI=1/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H", "smiles": "[Cl-].OC=1C=CC(=CC1)C2=[O+]C=3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3C=C2OC5OC(CO)C(O)C(O)C5O"}, {"compound_id": 3200244, "pref_name": "(E)-DODEC-2-EN-1-AL", "inchikey": "SSNZFFBDIMUILS-ZHACJKMWSA-N", "inchi": "InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+", "smiles": "CCCCCCCCCC=CC=O"}, {"compound_id": 3438503, "pref_name": "(S)-1-((S)-2-((R)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-METHYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "PWFIMOOUBGVUJW-OUAUKWLOSA-N", "inchi": "InChI=1S/C14H24FN3O4/c1-3-4-6-9(11(15)13(20)17-22)14(21)18-8-5-7-10(18)12(19)16-2/h9-11,22H,3-8H2,1-2H3,(H,16,19)(H,17,20)/t9-,10+,11-/m1/s1", "smiles": "CCCC[C@H]([C@@H](F)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NC"}, {"compound_id": 3443214, "pref_name": "1-(2,6-DIFLUOROPHENYL)-7-(4-ISOPROPYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "DEVKKGPHQMSQGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23F2N3O3/c1-14(2)26-8-10-27(11-9-26)15-6-7-16-20(12-15)28(13-17(22(16)29)23(30)31)21-18(24)4-3-5-19(21)25/h3-7,12-14H,8-11H2,1-2H3,(H,30,31)", "smiles": "CC(C)N1CCN(CC1)c2ccc3C(=O)C(=CN(c3c2)c4c(F)cccc4F)C(=O)O"}, {"compound_id": 3212713, "pref_name": "CYCLOGERANYL ACETATE", "inchikey": "OGVKVTLZVLENPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-9-6-5-7-12(3,4)11(9)8-14-10(2)13/h6,11H,5,7-8H2,1-4H3", "smiles": "CC1(C)CCC=C(C)C1COC(C)=O"}, {"compound_id": 3209755, "pref_name": "5-(TRIFLUOROMETHYL)-M-ANISIDINE", "inchikey": "VTFGJEYZCUWSAM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8F3NO/c1-13-7-3-5(8(9,10)11)2-6(12)4-7/h2-4H,12H2,1H3", "smiles": "FC(F)(F)C=1C=C(OC)C=C(N)C1"}, {"compound_id": 3261618, "pref_name": "7-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE", "inchikey": "VKUQFYXBPGXTKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11,18,21H,2,5-6H2", "smiles": "c1cc2ccc3cc4c(CCCC4O)c4ccc(c1)c2c34"}, {"compound_id": 2128143, "pref_name": "SAVOLITINIB", "inchikey": "XYDNMOZJKOGZLS-NSHDSACASA-N", "inchi": "InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1", "smiles": "C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21"}, {"compound_id": 3460780, "pref_name": "(Z)-2-((4-(4-METHOXYPHENYL)-5-OXO-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)-3-P-TOLYLACRYLONITRILE", "inchikey": "FRDBYXSOFAUMKG-LFIBNONCSA-N", "inchi": "InChI=1S/C19H17N5O2/c1-14-3-5-15(6-4-14)11-16(12-20)13-23-19(25)24(22-21-23)17-7-9-18(26-2)10-8-17/h3-11H,13H2,1-2H3/b16-11+", "smiles": "COc1ccc(cc1)N2N=NN(C\\C(=C\\c3ccc(C)cc3)\\C#N)C2=O"}, {"compound_id": 3455348, "pref_name": "2-CHLORO-N-(2,6-DIMETHYLPHENYL)-N-(1-(2-METHOXYPHENYL)VINYL)ACETAMIDE", "inchikey": "MBHUFLAHYWATJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO2/c1-13-8-7-9-14(2)19(13)21(18(22)12-20)15(3)16-10-5-6-11-17(16)23-4/h5-11H,3,12H2,1-2,4H3", "smiles": "COc1ccccc1C(=C)N(C(=O)CCl)c2c(C)cccc2C"}, {"compound_id": 3430868, "pref_name": "4'-CHLORO-6-METHYLFLAVONE ", "inchikey": "ZMRCCOUBQBXXHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClO2/c1-10-2-7-15-13(8-10)14(18)9-16(19-15)11-3-5-12(17)6-4-11/h2-9H,1H3", "smiles": "Cc1ccc2OC(=CC(=O)c2c1)c3ccc(Cl)cc3"}, {"compound_id": 3220633, "pref_name": "CORIAMYRTIN", "inchikey": "BWWDLKVKPVKBGJ-TWMZOSGRSA-N", "inchi": "InChI=1S/C15H18O5/c1-6(2)8-7-4-13(3)14(5-18-14)10-11(20-10)15(13,17)9(8)12(16)19-7/h7-11,17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11-,13-,14+,15-/m0/s1", "smiles": "[H][C@@]12O[C@]1([H])[C@@]1(O)[C@@]3([H])C(=O)O[C@@]([H])(C[C@@]1(C)[C@@]21CO1)[C@@]3([H])C(C)=C"}, {"compound_id": 3209971, "pref_name": "DILITHIUM BIS[2-[[5-(AMINOSULPHONYL)-2-HYDROXYPHENYL]AZO]-3-OXO-N-PHENYLBUTYRAMIDATO(2-)]COBALTATE(2-)", "inchikey": "WSXBCVNSUMXNCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O5S/c1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22/h2-9,15,22H,1H3,(H,18,23)(H2,17,24,25)", "smiles": "[Li+].[Li+].[Co++].CC(=O)C(N=Nc1cc(ccc1[O-])[S]([NH-])(=O)=O)C(=O)Nc2ccccc2.CC(=O)C(N=Nc3cc(ccc3[O-])[S]([NH-])(=O)=O)C(=O)Nc4ccccc4"}, {"compound_id": 3193918, "pref_name": "DIBUTYLNAPHTHALENESULPHONIC ACID", "inchikey": "QZEDXQFZACVDJE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H24O3S/c1-3-5-9-14-13-15-10-7-8-12-17(15)18(22(19,20)21)16(14)11-6-4-2/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,19,20,21)", "smiles": "O=S(=O)(O)C=1C=2C=CC=CC2C=C(C1CCCC)CCCC"}, {"compound_id": 3225112, "pref_name": "3,3',4,4'-TETRAAMINODIPHENYL ETHER", "inchikey": "RQBIGPMJQUKYAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O/c13-9-3-1-7(5-11(9)15)17-8-2-4-10(14)12(16)6-8/h1-6H,13-16H2", "smiles": "Nc1ccc(Oc2cc(N)c(N)cc2)cc1N"}, {"compound_id": 2127849, "pref_name": "PIRARUBICIN", "inchikey": "KMSKQZKKOZQFFG-YXRRJAAWSA-N", "inchi": "InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1"}, {"compound_id": 3216728, "pref_name": "6,8-THIOCTIC ACID", "inchikey": "AGBQKNBQESQNJD-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1", "smiles": "O=C(O)CCCC[C@@H]1CCSS1"}, {"compound_id": 3199926, "pref_name": "PHOSPHONIC ACID, [[(PHOSPHONOMETHYL)IMINO]BIS[2,1-ETHANEDIYLNITRILOBIS(METHYLENE)]]TETRAKIS-", "inchikey": "DUYCTCQXNHFCSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)", "smiles": "OP(O)(=O)CN(CCN(CP(O)(O)=O)CP(O)(O)=O)CCN(CP(O)(O)=O)CP(O)(O)=O"}, {"compound_id": 3454828, "pref_name": "3-METHOXY-8,8-DIMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBOXYLIC ACID", "inchikey": "BNRYNBSEUHHTGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O3/c1-14(2)6-4-5-9-7-12(17-3)10(13(15)16)8-11(9)14/h7-8H,4-6H2,1-3H3,(H,15,16)", "smiles": "COc1cc2CCCC(C)(C)c2cc1C(=O)O"}, {"compound_id": 3196750, "pref_name": "MCPA-ISOPROPYL", "inchikey": "BOEYMHRHUPNCAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO3/c1-8(2)16-12(14)7-15-11-5-4-10(13)6-9(11)3/h4-6,8H,7H2,1-3H3", "smiles": "CC(C)OC(=O)COc1c(C)cc(Cl)cc1"}, {"compound_id": 3254184, "pref_name": "2-CHLORO-N-[4-CHLORO-2-(2-FLUOROBENZOYL)PHENYL]ACETAMIDE", "inchikey": "JXGJTLQYJCMHKX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10Cl2FNO2/c16-8-14(20)19-13-6-5-9(17)7-11(13)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20)", "smiles": "O=C(C=1C=CC=CC1F)C2=CC(Cl)=CC=C2NC(=O)CCl"}, {"compound_id": 3458480, "pref_name": "2-(3-METHOXYPHENYL)-3-(((3-(PYRIDIN-4-YL)-1-(P-TOLYL)-1HPYRAZOL-4-YL)METHYLENE)AMINO)-QUINAZOLIN-4(3H)-ONE", "inchikey": "MIONFIKXSFBNQI-HNSNBQBZSA-N", "inchi": "InChI=1S/C31H24N6O2/c1-21-10-12-25(13-11-21)36-20-24(29(35-36)22-14-16-32-17-15-22)19-33-37-30(23-6-5-7-26(18-23)39-2)34-28-9-4-3-8-27(28)31(37)38/h3-20H,1-2H3/b33-19+", "smiles": "COc1cccc(c1)C2=Nc3ccccc3C(=O)N2\\N=C\\c4cn(nc4c5ccncc5)c6ccc(C)cc6"}, {"compound_id": 3436040, "pref_name": "(Z)-2-(5-CHLORO-2-OXOINDOLIN-3-YLIDENE)-N-(4-CHLOROPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "ZFHRCLAUHURCPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N4OS/c16-8-1-4-10(5-2-8)18-15(23)21-20-13-11-7-9(17)3-6-12(11)19-14(13)22/h1-7H,(H2,18,21,23)(H,19,20,22)", "smiles": "Clc1ccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccc(Cl)cc23)cc1"}, {"compound_id": 3199014, "pref_name": "10-METHYLACRIDIN-9(10H)-ONE", "inchikey": "XUVKSPPGPPFPQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO/c1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)15/h2-9H,1H3", "smiles": "Cn1c2ccccc2c(=O)c2c1cccc2"}, {"compound_id": 2130213, "pref_name": "IMIPRAMINE", "inchikey": "BCGWQEUPMDMJNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2CCc2ccccc21"}, {"compound_id": 3443105, "pref_name": "2-[N-(5-CHLOROBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(2,3-DICHLOROPIPERAZINE-1-YL)METHANONE", "inchikey": "RSRXKXLIPZCCOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl3N5OS/c18-9-3-4-12-11(8-9)23-17(27-12)24-15-10(2-1-5-22-15)16(26)25-7-6-21-13(19)14(25)20/h1-5,8,13-14,21H,6-7H2,(H,22,23,24)", "smiles": "ClC1NCCN(C1Cl)C(=O)c2cccnc2Nc3nc4cc(Cl)ccc4s3"}, {"compound_id": 3450981, "pref_name": "(Z)-2-METHOXYETHYL 2-CYANO-3-((6-METHOXYPYRIDIN-3-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "PVUSWBMFJAXOON-OWBHPGMISA-N", "inchi": "InChI=1S/C15H19N3O4S/c1-20-6-7-22-15(19)12(8-16)14(23-3)18-10-11-4-5-13(21-2)17-9-11/h4-5,9,18H,6-7,10H2,1-3H3/b14-12-", "smiles": "COCCOC(=O)\\C(=C(\\NCc1ccc(OC)nc1)/SC)\\C#N"}, {"compound_id": 3213620, "pref_name": "CURINE", "inchikey": "NGZXDRGWBULKFA-VSGBNLITSA-N", "inchi": "InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1", "smiles": "COc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4"}, {"compound_id": 3443434, "pref_name": "2-(3,4-DIMETHOXYPHENETHYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "IPSNPGWOTDZELC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O2/c1-20-15-9-7-12(11-16(15)21-2)8-10-17-18-13-5-3-4-6-14(13)19-17/h3-7,9,11H,8,10H2,1-2H3,(H,18,19)", "smiles": "COc1ccc(CCc2nc3ccccc3[nH]2)cc1OC"}, {"compound_id": 3232822, "pref_name": "2-METHYLPENTANE-1,5-DIOL", "inchikey": "AAAWJUMVTPNRDT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O2/c1-6(5-8)3-2-4-7/h6-8H,2-5H2,1H3", "smiles": "OCCCC(C)CO"}, {"compound_id": 3460192, "pref_name": "4-(4-METHYLPHENYL)-3-(4-NITROPHENYL)ISOTHIOCHROMENO[3,4-E][1,2]OXAZINE", "inchikey": "GNYSRDQBHRCGQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2O3S/c1-15-6-8-16(9-7-15)21-22(17-10-12-19(13-11-17)26(27)28)25-29-23-20-5-3-2-4-18(20)14-30-24(21)23/h2-14H,1H3", "smiles": "Cc1ccc(cc1)C2=C3SC=C4C=CC=CC4=C3ON=C2c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3221150, "pref_name": "N-BUTYL-1-BUTANAMINE", "inchikey": "JQVDAXLFBXTEQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3", "smiles": "CCCCNCCCC"}, {"compound_id": 3233726, "pref_name": "1-ETHYL-2,3-DIHYDRO-1H-BENZIMIDAZOLE", "inchikey": "GTBRPZPCQWOPPO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-6,10H,2,7H2,1H3", "smiles": "C=1C=CC2=C(C1)NCN2CC"}, {"compound_id": 3259720, "pref_name": "N,N'-((3',6'-DIHYDROXY-3-OXOSPIRO(ISOBENZOFURAN-1(3H),9'-(9H)XANTHENE)-2',7'-DIYL)BIS(METHYLENE))BIS(N-METHYLGLYCINE)", "inchikey": "BNLAQGDMOYPYQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N2O9/c1-29(13-25(33)34)11-15-7-19-23(9-21(15)31)38-24-10-22(32)16(12-30(2)14-26(35)36)8-20(24)28(19)18-6-4-3-5-17(18)27(37)39-28/h3-10,31-32H,11-14H2,1-2H3,(H,33,34)(H,35,36)", "smiles": "CN(CC(=O)O)Cc1c(O)cc2Oc3cc(O)c(CN(C)CC(=O)O)cc3C3(OC(=O)c4ccccc34)c2c1"}, {"compound_id": 3222277, "pref_name": "DISILVER OXALATE", "inchikey": "XNGYKPINNDWGGF-UHFFFAOYSA-L", "inchi": "InChI=1/C2H2O4.2Ag/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;2*+1/p-2", "smiles": "[Ag+].[Ag+].[O-]C(=O)C(=O)[O-]"}, {"compound_id": 3440440, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(2-BROMOPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "CFUYJFVXVLXHRZ-VYJCLQOASA-N", "inchi": "InChI=1S/C27H23BrO5/c1-31-18-24(27(30)32-2)23-12-5-3-9-21(23)17-33-22-11-7-10-20(16-22)26(29)15-14-19-8-4-6-13-25(19)28/h3-16,18H,17H2,1-2H3/b15-14+,24-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccccc3Br"}, {"compound_id": 3199537, "pref_name": "6'-METHOXYCINCHONAN-9-ONE", "inchikey": "SRFCUPVBYYAMIL-CKFHNAJUSA-N", "inchi": "InChI=1/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3", "smiles": "COc1ccc2nccc(C(=O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1"}, {"compound_id": 3213328, "pref_name": "4,4'-DINITROSTILBENE-2,2'-DISULPHONIC ACID", "inchikey": "UETHPMGVZHBAFB-UHFFFAOYSA-N", "smiles": "OS(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3448403, "pref_name": "S,S'-4-[1-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]-BIS(THIOBENZOATE)HYDROGEN OXALATE HYDRATE", "inchikey": "DTVSAOWQPLPMAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO2S2.C2H2O4.H2O/c1-21(2)15-18(25-20(23)17-11-7-4-8-12-17)13-14-24-19(22)16-9-5-3-6-10-16;3-1(4)2(5)6;/h3-12,18H,13-15H2,1-2H3;(H,3,4)(H,5,6);1H2", "smiles": "O.CN(C)CC(CCSC(=O)c1ccccc1)SC(=O)c2ccccc2.OC(=O)C(=O)O"}, {"compound_id": 3204706, "pref_name": "BENZOIC ACID, 2-(DIMETHYLAMINO)-, PENTYL ESTER", "inchikey": "CMOMUQUTZFSRKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-4-5-8-11-17-14(16)12-9-6-7-10-13(12)15(2)3/h6-7,9-10H,4-5,8,11H2,1-3H3", "smiles": "CCCCCOC(=O)c1c(cccc1)N(C)C"}, {"compound_id": 3200208, "pref_name": "PHENOL, 2,4-BIS(1,1,3,3-TETRAMETHYLBUTYL)-", "inchikey": "DNYCICZKXQGHBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O/c1-19(2,3)14-21(7,8)16-11-12-18(23)17(13-16)22(9,10)15-20(4,5)6/h11-13,23H,14-15H2,1-10H3", "smiles": "CC(C)(C)CC(C)(C)c1cc(c(O)cc1)C(C)(C)CC(C)(C)C"}, {"compound_id": 3437342, "pref_name": "2-(2-BROMOPHENYL)-3-METHYL-4H-CHROMEN-4-ONE", "inchikey": "AJFNIITWNXVUAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrO2/c1-10-15(18)12-7-3-5-9-14(12)19-16(10)11-6-2-4-8-13(11)17/h2-9H,1H3", "smiles": "CC1=C(Oc2ccccc2C1=O)c3ccccc3Br"}, {"compound_id": 3200209, "pref_name": "20-HYDROXY-3,6,9,12,15,18-HEXAOXAICOSYL ACRYLATE", "inchikey": "JBJPOMNMCVIYPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O9/c1-2-17(19)26-16-15-25-14-13-24-12-11-23-10-9-22-8-7-21-6-5-20-4-3-18/h2,18H,1,3-16H2", "smiles": "OCCOCCOCCOCCOCCOCCOCCOC(=O)C=C"}, {"compound_id": 2127075, "pref_name": "IXAZOMIB", "inchikey": "MXAYKZJJDUDWDS-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O"}, {"compound_id": 2123227, "pref_name": "BRIMONIDINE", "inchikey": "XYLJNLCSTIOKRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)", "smiles": "Brc1c(NC2=NCCN2)ccc2nccnc12"}, {"compound_id": 3448291, "pref_name": "2-BUTYL-5-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-1,3,4-OXADIAZOLE", "inchikey": "DIHABOHSKZUZMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17ClN4O/c1-4-6-7-9-14-15-12(18-9)11-10(13)8(5-2)16-17(11)3/h4-7H2,1-3H3", "smiles": "CCCCc1oc(nn1)c2c(Cl)c(CC)nn2C"}, {"compound_id": 3460983, "pref_name": "2,6-DICHLOROISONICOTINIC ACID", "inchikey": "SQSYNRCXIZHKAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)", "smiles": "OC(=O)c1cc(Cl)nc(Cl)c1"}, {"compound_id": 3243717, "pref_name": "1,3-BIS(HEXADECYLOXY)PROPAN-2-OL", "inchikey": "CSTYETQXRJUWCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-33-35(36)34-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOCC(O)COCCCCCCCCCCCCCCCC"}, {"compound_id": 3217725, "pref_name": "STANNANE,(2,4,6-TRIOXO-S-TRIAZINE-1,3,5(2H,4H,6H)-TRIYL)TRIS(TRIBUTYL-", "inchikey": "ZYSMIQUZIKICMV-UHFFFAOYSA-K", "inchi": "InChI=1S/9C4H9.C3H3N3O3.3Sn/c9*1-3-4-2;7-1-4-2(8)6-3(9)5-1;;;/h9*1,3-4H2,2H3;(H3,4,5,6,7,8,9);;;/q;;;;;;;;;;3*+1/p-3", "smiles": "CCCC[Sn](CCCC)(CCCC)|[N]1C(=O)[N](|[Sn](CCCC)(CCCC)CCCC)C(=O)[N](|[Sn](CCCC)(CCCC)CCCC)C1=O"}, {"compound_id": 3452379, "pref_name": "2-(5-(5-(4-CHLOROPHENYL)FURAN-2-YL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-4-(4-NITROPHENYL)THIAZOLE", "inchikey": "OSRYQVAQOURJRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H19ClN4O3S/c29-21-10-6-20(7-11-21)26-14-15-27(36-26)25-16-23(18-4-2-1-3-5-18)31-32(25)28-30-24(17-37-28)19-8-12-22(13-9-19)33(34)35/h1-15,17,25H,16H2", "smiles": "[O-][N+](=O)c1ccc(cc1)c2csc(n2)N3N=C(CC3c4oc(cc4)c5ccc(Cl)cc5)c6ccccc6"}, {"compound_id": 3244408, "pref_name": "ZOLAMINE", "inchikey": "KYBJXENQEZJILU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3OS/c1-17(2)9-10-18(15-16-8-11-20-15)12-13-4-6-14(19-3)7-5-13/h4-8,11H,9-10,12H2,1-3H3", "smiles": "COc1ccc(CN(CCN(C)C)c2sccn2)cc1"}, {"compound_id": 3456552, "pref_name": "2-METHOXY-5-(3-METHOXY-PHENYL)-5-METHYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "KCINFUASAZLRSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16NO3PS/c1-11(8-12-16(17,14-3)15-11)9-5-4-6-10(7-9)13-2/h4-7H,8H2,1-3H3,(H,12,17)", "smiles": "COc1cccc(c1)C2(C)CNP(=S)(OC)O2"}, {"compound_id": 3431066, "pref_name": "4-(6-(CYCLOPROPYLMETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE", "inchikey": "ZECHSASRXYGVKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N5/c18-9-12-3-5-14(6-4-12)15-11-20-17-8-7-16(21-22(15)17)19-10-13-1-2-13/h3-8,11,13H,1-2,10H2,(H,19,21)", "smiles": "N#Cc1ccc(cc1)c2cnc3ccc(NCC4CC4)nn23"}, {"compound_id": 3253876, "pref_name": "DU-23187", "inchikey": "OWSRVNBGRRWCQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO6/c1-3-22-7-9-8-24-16-12(25-9)5-11-13(14(16)18)15(20)10(6-19-11)17(21)23-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3", "smiles": "CCOCC1COc2c(Cl)c3C(=O)C(=CNc3cc2O1)C(=O)OCC"}, {"compound_id": 3453969, "pref_name": "(2E)-1-(3-HYDROXYFURAN-2-YL)-3-(4-METHYLPHENYL)PROP-2-EN-1-ONE", "inchikey": "BYAVYKLRSLOCAQ-VOTSOKGWSA-N", "inchi": "InChI=1S/C14H12O3/c1-10-2-4-11(5-3-10)6-7-12(15)14-13(16)8-9-17-14/h2-9,16H,1H3/b7-6+", "smiles": "Cc1ccc(\\C=C\\C(=O)c2occc2O)cc1"}, {"compound_id": 3195731, "pref_name": "BENZENESULFONIC ACID, 3-[[4-AMINO-9,10-DIHYDRO-3-[2-(2-METHOXYETHOXY)ETHOXY]-9,10-DIOXO-1-ANTHRACENYL]AMINO]-2,4,6-TRIMETHYL-, MONOSODIUM SALT", "inchikey": "JHAWQFNAZVTBHV-UHFFFAOYSA-M", "inchi": "InChI=1S/C28H30N2O8S/c1-15-13-16(2)28(39(33,34)35)17(3)25(15)30-20-14-21(38-12-11-37-10-9-36-4)24(29)23-22(20)26(31)18-7-5-6-8-19(18)27(23)32/h5-8,13-14,30H,9-12,29H2,1-4H3,(H,33,34,35)", "smiles": "[Na+].COCCOCCOc1c(N)c2c(C(=O)c3ccccc3C2=O)c(Nc2c(C)cc(C)c(c2C)S(=O)(=O)[O-])c1"}, {"compound_id": 3209277, "pref_name": "(2-METHOXYPHENYL)GLYCOLIC ACID", "inchikey": "HNYBRPOTLDAYRG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O4/c1-13-7-5-3-2-4-6(7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)", "smiles": "O=C(O)C(O)C=1C=CC=CC1OC"}, {"compound_id": 3254028, "pref_name": "MERISOPROL (197 HG)", "inchikey": "JSTPSGWLEIBYPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7O.Hg/c1-3(2)4;/h3-4H,1H2,2H3;/q;+1", "smiles": "[OH-].CC(O)C[Hg+]"}, {"compound_id": 3226570, "pref_name": "METHOXYHYDROQUINONE", "inchikey": "LAQYHRQFABOIFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4,8-9H,1H3", "smiles": "COc1c(O)ccc(O)c1"}, {"compound_id": 3430479, "pref_name": "TERPINEOL", "inchikey": "WRYLYDPHFGVWKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3", "smiles": "CC(C)C1(O)CCC(=CC1)C"}, {"compound_id": 3261669, "pref_name": "2H-NAPHTH(1,8-CD)ISOTHIAZOLE 1,1-DIOXIDE", "inchikey": "HOBYPSNNFBRLIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO2S/c12-14(13)9-6-2-4-7-3-1-5-8(11-14)10(7)9/h1-6,11H", "smiles": "O=S1(=O)Nc2c3c1cccc3ccc2"}, {"compound_id": 3219141, "pref_name": "1,27-BIS(OXIRANYL)-8,16,24-TRIS(OXIRANYLMETHOXY)-2,6,10,14,18,22,26-HEPTAOXAHEPTACOSANE-4,12,20-TRIOL", "inchikey": "PGPNHSXRNWRZOB-UHFFFAOYSA-N", "inchi": "InChI=1/C33H58O18/c34-23(2-38-9-27(45-18-32-21-50-32)10-40-5-25(36)6-42-13-29-15-47-29)1-37-7-26(44-17-31-20-49-31)8-39-3-24(35)4-41-11-28(46-19-33-22-51-33)12-43-14-30-16-48-30/h23-36H,1-22H2", "smiles": "OC(COCC(OCC1OC1)COCC(O)COCC(OCC2OC2)COCC3OC3)COCC(OCC4OC4)COCC(O)COCC5OC5"}, {"compound_id": 3459679, "pref_name": "(E)-3-(5-(2-HYDROXYBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "HUJOEOOGMMXTSR-VXLYETTFSA-N", "inchi": "InChI=1S/C18H11N3O4/c22-14-7-3-1-6-12(14)10-19-18-21-20-16(25-18)13-9-11-5-2-4-8-15(11)24-17(13)23/h1-10,22H/b19-10+", "smiles": "Oc1ccccc1\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3209962, "pref_name": "PHENOL, 3-CHLORO-4-NITRO-", "inchikey": "DKTRZBWXGOPYIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H", "smiles": "Oc1ccc(c(Cl)c1)[N+](=O)[O-]"}, {"compound_id": 3200074, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(5-CHLORO-2-METHYLPHENYL)AZO]-3-HYDROXY-N-(2-METHOXYPHENYL)-", "inchikey": "VLENPWQNQFIXCX-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20ClN3O3/c1-15-11-12-17(26)14-21(15)28-29-23-18-8-4-3-7-16(18)13-19(24(23)30)25(31)27-20-9-5-6-10-22(20)32-2/h3-14,30H,1-2H3,(H,27,31)", "smiles": "O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4C)=C2O"}, {"compound_id": 3447666, "pref_name": "3-(4-CHLORO-2-FLUORO-5-HYDROXYPHENYL)-5-ISOPROPYLIDENE-1,3-OXAZOLIDINE-2,4-DIONE", "inchikey": "SFYRUKSKTPDKPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClFNO4/c1-5(2)10-11(17)15(12(18)19-10)8-4-9(16)6(13)3-7(8)14/h3-4,16H,1-2H3", "smiles": "CC(=C1OC(=O)N(C1=O)c2cc(O)c(Cl)cc2F)C"}, {"compound_id": 3216315, "pref_name": "2-(1-OXA-4-AZASPIRO[4.5]DEC-4-YL)ETHYL METHACRYLATE", "inchikey": "DCEYPVNNJBGUHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23NO3/c1-12(2)13(16)17-10-8-15-9-11-18-14(15)6-4-3-5-7-14/h1,3-11H2,2H3", "smiles": "CC(=C)C(=O)OCCN1CCOC21CCCCC2"}, {"compound_id": 3210572, "pref_name": "DIMETHYL 1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "FKDYIXOYTANTSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO4/c1-6-8(10(13)15-3)5-9(7(2)12-6)11(14)16-4/h12H,5H2,1-4H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1)C(=O)OC)C"}, {"compound_id": 3449667, "pref_name": "6-(DIBROMOMETHYL)-2-(1,2-DICHLOROPROPAN-2-YL)-5-METHYL-3,6-DIHYDRO-2H-PYRAN", "inchikey": "FVPHWLFPVMYUFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14Br2Cl2O/c1-6-3-4-7(10(2,14)5-13)15-8(6)9(11)12/h3,7-9H,4-5H2,1-2H3", "smiles": "CC1=CCC(OC1C(Br)Br)C(C)(Cl)CCl"}, {"compound_id": 3435462, "pref_name": "METHYL 2-(6-(1,3-DIOXOISOINDOLIN-2-YL)-7-FLUORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)PROPANOATE", "inchikey": "CTIZJPOICYPTEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15FN2O6/c1-10(20(27)28-2)22-15-8-14(13(21)7-16(15)29-9-17(22)24)23-18(25)11-5-3-4-6-12(11)19(23)26/h3-8,10H,9H2,1-2H3", "smiles": "COC(=O)C(C)N1C(=O)COc2cc(F)c(cc12)N3C(=O)c4ccccc4C3=O"}, {"compound_id": 3251084, "pref_name": "N-ACETYL-L-GLUTAMIC ACID", "inchikey": "RFMMMVDNIPUKGG-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1", "smiles": "CC(=O)N[C@@H](CCC(=O)O)C(=O)O"}, {"compound_id": 3240138, "pref_name": "N-(2,6-DICHLOROPHENYL)-N-PHENYLACETAMIDE", "inchikey": "WKSKHBFEWVRZEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO/c1-10(18)17(11-6-3-2-4-7-11)14-12(15)8-5-9-13(14)16/h2-9H,1H3", "smiles": "CC(=O)N(c1ccccc1)c1c(Cl)cccc1Cl"}, {"compound_id": 3214925, "pref_name": "2-[(2-METHYLBUT-3-ENYL)THIO]ETHANOL", "inchikey": "MJYSSWQJAPKUNM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14OS/c1-3-7(2)6-9-5-4-8/h3,7-8H,1,4-6H2,2H3", "smiles": "OCCSCC(C=C)C"}, {"compound_id": 3217942, "pref_name": "17-BROMO-9-FLUORO-11\u00df,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "LLWCKVNBDQSREZ-CXSFZGCWSA-N", "inchi": "InChI=1/C22H28BrFO4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)22(15,24)17(27)10-20(16,3)21(12,23)18(28)11-25/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(Br)(C(=O)CO)C4(C)CC(O)C32F)C"}, {"compound_id": 2126690, "pref_name": "FENEBRUTINIB", "inchikey": "WNEODWDFDXWOLU-QHCPKHFHSA-N", "inchi": "InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1", "smiles": "C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1"}, {"compound_id": 3224409, "pref_name": "TRIS(TRIBROMONEOPENTYL)PHOSPHATE", "inchikey": "BHYQWBKCXBXPKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24Br9O4P/c16-1-13(2-17,3-18)10-26-29(25,27-11-14(4-19,5-20)6-21)28-12-15(7-22,8-23)9-24/h1-12H2", "smiles": "BrCC(CBr)(CBr)COP(=O)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr"}, {"compound_id": 3206092, "pref_name": "(11S)-11-HYDROPEROXYLINOLEIC ACID", "inchikey": "PLWDMWAXENHPLY-PDBSFCERSA-N", "inchi": "InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1", "smiles": "CCCCC/C=C[C@@H](/C=CCCCCCCCC(=O)O)OO"}, {"compound_id": 3257912, "pref_name": "CITREOVIRIDIN", "inchikey": "JLSVDPQAIKFBTO-OMCRQDLASA-N", "inchi": "InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t17-,21+,22+,23+/m1/s1", "smiles": "CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=C(C(=CC(=O)O2)OC)C)O)(C)O"}, {"compound_id": 3246832, "pref_name": "2-PHENOXYBUTYRYL CHLORIDE", "inchikey": "CMWPBGIBHBCVSW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11ClO2/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3", "smiles": "O=C(Cl)C(OC=1C=CC=CC1)CC"}, {"compound_id": 3247081, "pref_name": "1-[4-CYANO-4-(4-FLUOROPHENYL)CYCLOHEXYL]-3-METHYL-4-PHENYLPIPERIDINE-4-CARBOXYLIC ACID MONOHYDROCHLORIDE", "inchikey": "OICFWWJHIMKBCD-UHFFFAOYSA-N", "inchi": "InChI=1/C26H29FN2O2.ClH/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20;/h2-10,19,23H,11-17H2,1H3,(H,30,31);1H", "smiles": "Cl.CC1CN(CCC1(C(=O)O)c2ccccc2)C3CCC(CC3)(C#N)c4ccc(F)cc4"}, {"compound_id": 3235768, "pref_name": "CYPERQUAT", "inchikey": "FMGYKKMPNATWHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1", "smiles": "C[N+]1=CC=C(C=C1)C1=CC=CC=C1"}, {"compound_id": 3447704, "pref_name": "ISOPROPYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-4-FLUOROBENZOATE", "inchikey": "LKXJESTUTBOTSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClFNO4/c1-9(2)25-18(24)12-7-15(14(20)8-13(12)19)21-16(22)10-5-3-4-6-11(10)17(21)23/h7-9H,3-6H2,1-2H3", "smiles": "CC(C)OC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl"}, {"compound_id": 3207801, "pref_name": "1-METHYL-4-(4-METHYLPENTYL)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "MVTYXAVPKZRAMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O/c1-12(2)5-4-6-13-7-9-14(3,11-15)10-8-13/h7,11-12H,4-6,8-10H2,1-3H3", "smiles": "CC(C)CCCC1=CCC(C)(CC1)C=O"}, {"compound_id": 3224203, "pref_name": "3-METHYLCYCLOPENTANE-1,2-DIAMINE", "inchikey": "RFRVEZFDDWKZOC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14N2/c1-4-2-3-5(7)6(4)8/h4-6H,2-3,7-8H2,1H3", "smiles": "NC1CCC(C)C1N"}, {"compound_id": 3204149, "pref_name": "1,4-BIS(1,1-DIMETHYLETHYL)-2,5-DIMETHYLCYCLOHEXANE", "inchikey": "FQDMLHIUVNVOCP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32/c1-11-9-14(16(6,7)8)12(2)10-13(11)15(3,4)5/h11-14H,9-10H2,1-8H3", "smiles": "CC1CC(C(C)CC1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3253391, "pref_name": "FOZIVUDINE TIDOXIL", "inchikey": "VUDWMCFJFLQFTC-WELGVCPWSA-O", "inchi": "InChI=1S/C35H64N5O8PS/c1-4-6-8-10-12-14-15-17-19-21-23-50-28-30(45-22-20-18-16-13-11-9-7-5-2)26-46-49(43,44)47-27-32-31(38-39-36)24-33(48-32)40-25-29(3)34(41)37-35(40)42/h25,30-33,36H,4-24,26-28H2,1-3H3,(H-,37,41,42,43,44)/p+1/t30?,31-,32+,33+/m0/s1", "smiles": "CCCCCCCCCCCCSCC(CO[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])N2C=C(C)C(=O)NC2=O)OCCCCCCCCCC"}, {"compound_id": 3207137, "pref_name": "BENZENEDIAZONIUM, 2-CHLORO-", "inchikey": "HGOUHLGJFUPVGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClN2/c7-5-3-1-2-4-6(5)9-8/h1-4H/q+1", "smiles": "Clc1c(cccc1)[N+]#N"}, {"compound_id": 3460843, "pref_name": "16,28-DI-O-ACETYL-21-O-ANGELOYLTHEASAPOGENOL E 3-O-BETA-D-GALACTOPYRANOSYL(1-2)BETA-D-XYLOPYRANOSYL(1-2)-ALPHA-LARABINOPYRANOSYL(1-3)-BETA-D-GLUCOPYRANOSIDURONIC ACID", "inchikey": "JOTYENDALIOXME-PRILPNDQSA-N", "inchi": "InChI=1S/C59H92O26/c1-11-25(2)78-48-47(73)59(24-62)28(18-53(48,4)5)27-12-13-33-54(6)16-15-34(55(7,23-61)32(54)14-17-56(33,8)57(27,9)19-35(59)79-26(3)63)80-52-45(85-58(10)46(72)39(69)38(68)31(20-60)84-58)42(41(71)43(82-52)49(74)75)81-51-44(37(67)30(65)22-77-51)83-50-40(70)36(66)29(64)21-76-50/h11-12,23,28-48,50-52,60,62,64-73H,13-22,24H2,1-10H3,(H,74,75)/b25-11-/t28-,29+,30-,31+,32+,33+,34?,35+,36-,37-,38-,39-,40+,41-,42-,43-,44+,45+,46+,47-,48-,50-,51-,52+,54-,55-,56+,57+,58-,59-/m0/s1", "smiles": 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"CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C\\c2c(C)nn(C)c2Oc3ccccc3F"}, {"compound_id": 3226737, "pref_name": "N-[4-CHLORO-3-[[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]-2-(4-TERT-PENTYLPHENOXY)MYRISTAMIDE", "inchikey": "ZCYMCWUCKCGHNC-UHFFFAOYSA-N", "inchi": "InChI=1/C40H50Cl4N4O3/c1-5-7-8-9-10-11-12-13-14-15-16-35(51-30-20-17-27(18-21-30)40(3,4)6-2)39(50)45-29-19-22-31(42)34(25-29)46-36-26-37(49)48(47-36)38-32(43)23-28(41)24-33(38)44/h17-25,35H,5-16,26H2,1-4H3,(H,45,50)(H,46,47)", "smiles": "O=C(NC1=CC=C(Cl)C(=C1)NC2=NN(C(=O)C2)C=3C(Cl)=CC(Cl)=CC3Cl)C(OC4=CC=C(C=C4)C(C)(C)CC)CCCCCCCCCCCC"}, {"compound_id": 3217343, "pref_name": "NELDAZOSIN", "inchikey": "IOSMPEJNAQZKJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N5O4/c1-11(24)8-16(25)22-4-6-23(7-5-22)18-20-13-10-15(27-3)14(26-2)9-12(13)17(19)21-18/h9-11,24H,4-8H2,1-3H3,(H2,19,20,21)", "smiles": "COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)CC(C)O"}, {"compound_id": 3203449, "pref_name": "6-BROMO-2-BENZOTHIAZOLINONE", 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"InChI=1S/C30H26O2/c1-21(2)30(31,27-16-13-24(14-17-27)22-9-5-3-6-10-22)29-20-26-19-25(15-18-28(26)32-29)23-11-7-4-8-12-23/h3-21,31H,1-2H3", "smiles": "CC(C)C(O)(c1oc2ccc(cc2c1)c3ccccc3)c4ccc(cc4)c5ccccc5"}, {"compound_id": 2124476, "pref_name": "LEVOMILNACIPRAN HYDROCHLORIDE", "inchikey": "XNCDYJFPRPDERF-NQQJLSKUSA-N", "inchi": "InChI=1S/C15H22N2O.ClH/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;/h5-9,13H,3-4,10-11,16H2,1-2H3;1H/t13-,15+;/m0./s1", "smiles": "CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.Cl"}, {"compound_id": 3233620, "pref_name": "BICYCLOPENTYL", "inchikey": "MAWOHFOSAIXURX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18/c1-2-6-9(5-1)10-7-3-4-8-10/h9-10H,1-8H2", "smiles": "C1CCC(C1)C2CCCC2"}, {"compound_id": 3457276, "pref_name": "METHYL(1S,3S)-3-[(E)-2-(4-BROMOPHENYL)VINYL]-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "OOJAYXQBLAOHBM-YSDIBMRGSA-N", "inchi": "InChI=1S/C15H17BrO2/c1-15(2)12(13(15)14(17)18-3)9-6-10-4-7-11(16)8-5-10/h4-9,12-13H,1-3H3/b9-6+/t12-,13+/m0/s1", 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"InChI=1S/C16H16O3/c17-16(13-19-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2", "smiles": "O=C(COc1ccccc1)OCCc1ccccc1"}, {"compound_id": 3216812, "pref_name": "HEXANEDIOIC ACID, 2,2,4-TRIMETHYL-", "inchikey": "DWFUTNJGNBYHNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-6(4-7(10)11)5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)", "smiles": "CC(CC(O)=O)CC(C)(C)C(O)=O"}, {"compound_id": 3444078, "pref_name": "BETA-(2'-ALLYLOXY-3'-METHOXYPHENYL)-1-(3-ALLYL-2-HYDROXYPHENYL)PROPENONE", "inchikey": "WPQYVVMJTVYDGT-BUHFOSPRSA-N", "inchi": "InChI=1S/C22H22O4/c1-4-8-16-9-6-11-18(21(16)24)19(23)14-13-17-10-7-12-20(25-3)22(17)26-15-5-2/h4-7,9-14,24H,1-2,8,15H2,3H3/b14-13+", "smiles": "COc1cccc(\\C=C\\C(=O)c2cccc(CC=C)c2O)c1OCC=C"}, {"compound_id": 2125037, "pref_name": "PRALIDOXIME CHLORIDE", "inchikey": "HIGSLXSBYYMVKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H", "smiles": "C[n+]1ccccc1/C=N/O.[Cl-]"}, {"compound_id": 3450490, "pref_name": 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"PYRIMIDINE-2,4,5,6(1H,3H)-TETRONE 5-OXIME, MONOSODIUM SALT", "inchikey": "VGPTYIUPCHBZNR-UHFFFAOYSA-N", "inchi": "InChI=1/C4H3N3O4.Na/c8-2-1(7-11)3(9)6-4(10)5-2;/h11H,(H2,5,6,8,9,10);/q;+1", "smiles": "[Na+].ON=C1C(=O)NC(=O)NC1=O"}, {"compound_id": 3433603, "pref_name": "S-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YL O-METHYL CARBONOTHIOATE", "inchikey": "OWTQXMUEIJBJFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13FN2O4S2/c1-24-17(23)26-16-19-11-7-12(10(18)6-13(11)25-16)20-14(21)8-4-2-3-5-9(8)15(20)22/h6-7H,2-5H2,1H3", "smiles": "COC(=O)Sc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2s1"}, {"compound_id": 3235064, "pref_name": "4-MORPHOLINEACETONITRILE", "inchikey": "OOSOCAXREAGIGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O/c7-1-2-8-3-5-9-6-4-8/h2-6H2", "smiles": "N#CCN1CCOCC1"}, {"compound_id": 3427233, "pref_name": "(3,5-DICHLOROPHENYLAMINO)METHYLENEDIPHOSPHONIC ACID", "inchikey": "ALPQLQJFTUXTFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9Cl2NO6P2/c8-4-1-5(9)3-6(2-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)", "smiles": "OP(=O)(O)C(Nc1cc(Cl)cc(Cl)c1)P(=O)(O)O"}, {"compound_id": 3238375, "pref_name": "4-[(6-OXO-1,6-DIHYDROPYRIMIDIN-2-YL)AMINO]BENZONITRILE", "inchikey": "BBNOJNASJQRRSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N4O/c12-7-8-1-3-9(4-2-8)14-11-13-6-5-10(16)15-11/h1-6H,(H2,13,14,15,16)", "smiles": "O=c1ccnc(Nc2ccc(cc2)C#N)[nH]1"}, {"compound_id": 2320508, "pref_name": "OTENABANT", "inchikey": "UNAZAADNBYXMIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)", "smiles": "CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1"}, {"compound_id": 3206899, "pref_name": "5-AMINO-2-(2,4-DICHLORO-6-METHOXYPHENYL)-2,4-DIHYDRO-3H-PYRAZOL-3-ONE", "inchikey": "OHOJALQXKVUGNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl2N3O2/c1-17-7-3-5(11)2-6(12)10(7)15-9(16)4-8(13)14-15/h2-3H,4H2,1H3,(H2,13,14)", "smiles": "COc1cc(Cl)cc(Cl)c1N1N=C(N)CC1=O"}, {"compound_id": 3212193, "pref_name": "BENZENESULFONAMIDE, 2,5-DICHLORO-4-[[4-[(2-CYANOETHYL)ETHYLAMINO]PHENYL]AZO]-N,N-DIMETHYL-", "inchikey": "CRNZYEPBJAYXLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21Cl2N5O2S/c1-4-26(11-5-10-22)15-8-6-14(7-9-15)23-24-18-12-17(21)19(13-16(18)20)29(27,28)25(2)3/h6-9,12-13H,4-5,11H2,1-3H3/b24-23+", "smiles": "CCN(CCC#N)c1ccc(cc1)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)N(C)C"}, {"compound_id": 3194573, "pref_name": "FLAVODIC ACID", "inchikey": "IGCSSLDDCHLXGL-UHFFFAOYSA-N", "inchi": "InChI=1/C19H14O8/c20-13-8-14(11-4-2-1-3-5-11)27-16-7-12(25-9-17(21)22)6-15(19(13)16)26-10-18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)", "smiles": "OC(=O)COc1cc(OCC(=O)O)c2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3442915, "pref_name": "5-METHYL-N-(NAPHTHALEN-1-YLMETHYLENE)ISOXAZOL-2(5H)-AMINE", "inchikey": "WRZMTQUXINCDFG-LFIBNONCSA-N", "inchi": "InChI=1S/C15H14N2O/c1-12-9-10-17(18-12)16-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-12H,1H3/b16-11+", "smiles": "CC1ON(C=C1)\\N=C\\c2cccc3ccccc23"}, {"compound_id": 3430405, "pref_name": "(-)-(R)-MELLEIN", "inchikey": "KWILGNNWGSNMPA-ZCFIWIBFSA-N", "inchi": "InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m1/s1", "smiles": "C[C@@H]1Cc2cccc(O)c2C(=O)O1"}, {"compound_id": 3232968, "pref_name": "2-(ACETYLAMINO)-4-PHENYLBUTANOIC ACID", "inchikey": "CNQZAOFOKXXEOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)", "smiles": "CC(=O)NC(CCC1=CC=CC=C1)C(=O)O"}, {"compound_id": 3262456, "pref_name": "METHYL 5-OXOCYCLOPENT-1-ENE-1-HEPTANOATE", "inchikey": "KDHIOWQSFJTRQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O3/c1-16-13(15)10-5-3-2-4-7-11-8-6-9-12(11)14/h8H,2-7,9-10H2,1H3", "smiles": "COC(=O)CCCCCCC1=CCCC1=O"}, {"compound_id": 3237885, "pref_name": "CHLORO(P-CHLOROPHENYL)MAGNESIUM", "inchikey": "QCQYNYWXPHCAAZ-UHFFFAOYSA-M", "inchi": "InChI=1/C6H4Cl.ClH.Mg/c7-6-4-2-1-3-5-6;;/h2-5H;1H;/q;;+1/p-1/rC6H4Cl2Mg/c7-5-1-3-6(9-8)4-2-5/h1-4H", "smiles": "Cl[Mg]c1ccc(Cl)cc1"}, {"compound_id": 3228695, "pref_name": "BENZOIC ACID, 2-AMINO-5-CHLORO-", "inchikey": "IFXKXCLVKQVVDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)", "smiles": "Nc1c(cc(Cl)cc1)C(=O)O"}, {"compound_id": 3250411, "pref_name": "PTEROYL-D-GLUTAMIC ACID", "inchikey": "AFFDJSNPCNCZFO-JVWICGRDSA-N", "inchi": "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,15,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,23,25,26,32)/t12?,13-,15?/m1/s1", "smiles": "NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)N2C=O)N1"}, {"compound_id": 3221893, "pref_name": "DIALUMINIUM SILICATE", "inchikey": "PGZIKUPSQINGKT-UHFFFAOYSA-N", "inchi": "InChI=1/2Al.3O3Si/c;;3*1-4(2)3/q2*+3;3*-2", "smiles": "[Al+3].[Al+3].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-]"}, {"compound_id": 3247366, "pref_name": "TRIPROPYLENE GLYCOL BUTYL ETHER", "inchikey": "QVIFIIFBFORLSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O4/c1-4-15-7-5-6-13(3)17-9-8-16-11-12(2)10-14/h12-14H,4-11H2,1-3H3", "smiles": "CCOCCCC(C)OCCOCC(C)CO"}, {"compound_id": 3458321, "pref_name": "6-(3-TERT-BUTYLPHENYLTHIO)-1-(2-HYDROXYETHOXY)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "PJTNFWCXNRGMIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O4S/c1-11-14(21)18-16(22)19(23-9-8-20)15(11)24-13-7-5-6-12(10-13)17(2,3)4/h5-7,10,20H,8-9H2,1-4H3,(H,18,21,22)", "smiles": "CC1=C(Sc2cccc(c2)C(C)(C)C)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3193337, "pref_name": "ETHYL 2-HEXYL-4-OXOCYCLOHEX-2-ENE-1-CARBOXYLATE", "inchikey": "VAFVKZPVSZARCO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O3/c1-3-5-6-7-8-12-11-13(16)9-10-14(12)15(17)18-4-2/h11,14H,3-10H2,1-2H3", "smiles": "O=C1C=C(CCCCCC)C(C(=O)OCC)CC1"}, {"compound_id": 3223946, "pref_name": "2'-HYDROXYCHALCONE HYDRAZONE", "inchikey": "NWMXLIYSCIGBRU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N2O/c16-14-9-5-4-8-13(14)15(17-18)11-10-12-6-2-1-3-7-12/h1-11,18H,16H2", "smiles": "ON=C(C=CC=1C=CC=CC1)C=2C=CC=CC2N"}, {"compound_id": 3197902, "pref_name": "2-TETRALONE", "inchikey": "KCKZIWSINLBROE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4H,5-7H2", "smiles": "O=C1CCc2c(C1)cccc2"}, {"compound_id": 3444777, "pref_name": "2-(3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)-N-(PYRIDIN-3-YL)ACETAMIDE", "inchikey": "UCUGBEQHMDBWEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N6O2/c1-11-8-12(2)22(19-11)14-5-6-16(24)21(20-14)10-15(23)18-13-4-3-7-17-9-13/h3-9H,10H2,1-2H3,(H,18,23)", "smiles": "Cc1cc(C)n(n1)C2=NN(CC(=O)Nc3cccnc3)C(=O)C=C2"}, {"compound_id": 3198887, "pref_name": "2-(1,1-DIMETHYL-2-PHENYLETHYL)-4,7-DIHYDRO-1,3-DIOXEPIN", "inchikey": "JLJASZYKQUSLEF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O2/c1-15(2,12-13-8-4-3-5-9-13)14-16-10-6-7-11-17-14/h3-9,14H,10-12H2,1-2H3", "smiles": "O1CC=CCOC1C(C)(C)CC=2C=CC=CC2"}, {"compound_id": 3226325, "pref_name": "PHYSCION 8-GLUCOSIDE", "inchikey": "WLXGUTUUWXVZNM-DQMLXFRHSA-N", "inchi": "InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1", "smiles": "COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O"}, {"compound_id": 3201995, "pref_name": "DISULFIDE, 2,5-DIMETHYLPHENYL 2,6-DIMETHYLPHENYL", "inchikey": "SVSLLOZMPLCVED-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-8-9-12(2)15(10-11)17-18-16-13(3)6-5-7-14(16)4/h5-10H,1-4H3", "smiles": "Cc1cc(SSc2c(C)cccc2C)c(C)cc1"}, {"compound_id": 3260825, "pref_name": "TAMETICILLIN", "inchikey": "HBOSVRMWGCNXAB-LVCYWYKZSA-N", "inchi": "InChI=1S/C23H33N3O6S/c1-7-25(8-2)12-13-32-22(29)18-23(3,4)33-21-17(20(28)26(18)21)24-19(27)16-14(30-5)10-9-11-15(16)31-6/h9-11,17-18,21H,7-8,12-13H2,1-6H3,(H,24,27)/t17-,18+,21-/m1/s1", "smiles": "CCN(CC)CCOC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)c3c(cccc3OC)OC)(C)C"}, {"compound_id": 3444379, "pref_name": "1-(2-(2-NITROPHENYL)-5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-3(2H)YL)ETHANONE", "inchikey": "USVZNFKQOMKUIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4O4/c1-10(20)18-15(12-6-2-3-7-13(12)19(21)22)23-14(17-18)11-5-4-8-16-9-11/h2-9,15H,1H3", "smiles": "CC(=O)N1N=C(OC1c2ccccc2[N+](=O)[O-])c3cccnc3"}, {"compound_id": 3220499, "pref_name": "4-[(3,3-DIMETHYLBICYCLO[2.2.1]HEPT-2-YL)METHYL]-2-METHYLCYCLOHEXAN-1-ONE", "inchikey": "TUCJTYGBRWODLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O/c1-11-8-12(4-7-16(11)18)9-15-13-5-6-14(10-13)17(15,2)3/h11-15H,4-10H2,1-3H3", "smiles": "CC1CC(CCC1=O)CC2C3CCC(C3)C2(C)C"}, {"compound_id": 3231812, "pref_name": "SODIUM 5-[[4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-8-[(O-TOLYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "ZLYJPZPHWVFCCK-UHFFFAOYSA-M", "inchi": "InChI=1/C27H27N5O5S.Na/c1-19-4-2-3-5-25(19)29-31-27-13-12-26(23-11-10-22(18-24(23)27)38(35,36)37)30-28-20-6-8-21(9-7-20)32(14-16-33)15-17-34;/h2-13,18,33-34H,14-17H2,1H3,(H,35,36,37);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(C=C3)N(CCO)CCO)=CC=C(N=NC=4C=CC=CC4C)C2C1"}, {"compound_id": 3220374, "pref_name": "4-METHYL-2-[1-(O-TOLYL)ETHYL]-1,3-DIOXOLANE", "inchikey": "OWXKXAJVEXCJMQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O2/c1-9-6-4-5-7-12(9)11(3)13-14-8-10(2)15-13/h4-7,10-11,13H,8H2,1-3H3", "smiles": "O1CC(OC1C(C=2C=CC=CC2C)C)C"}, {"compound_id": 3228895, "pref_name": "DIGOXIGENIN", "inchikey": "SHIBSTMRCDJXLN-KCZCNTNESA-N", "inchi": "InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1", "smiles": "C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=CC(=O)OC1"}, {"compound_id": 3236676, "pref_name": "2-METHOXYBENZONITRILE", "inchikey": "FSTPMFASNVISBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,1H3", "smiles": "COc1c(cccc1)C#N"}, {"compound_id": 3234915, "pref_name": "CARBAZOCHROME", "inchikey": "XSXCZNVKFKNLPR-UHFFFAOYSA-N", "smiles": "CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C12"}, {"compound_id": 3222345, "pref_name": "GAMMA-DODECALACTONE", "inchikey": "WGPCZPLRVAWXPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3", "smiles": "CCCCCCCCC1CCC(=O)O1"}, {"compound_id": 3437665, "pref_name": "N-[(1-METHYL-1H-PYRAZOLE-4-YL)CARBONYL]-N'-(4-I-PROYLPHENYL)-THIOUREA", "inchikey": "WYSIQMNVQMJYOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4OS/c1-10(2)11-4-6-13(7-5-11)17-15(21)18-14(20)12-8-16-19(3)9-12/h4-10H,1-3H3,(H2,17,18,20,21)", "smiles": "CC(C)c1ccc(NC(=S)NC(=O)c2cnn(C)c2)cc1"}, {"compound_id": 3244616, "pref_name": "2-ACETYLFURAN", "inchikey": "IEMMBWWQXVXBEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3", "smiles": "CC(=O)c1occc1"}, {"compound_id": 3448600, "pref_name": "TRANS-(2R),(5S)-5-METHYL-2-(3-TRIFLUOROMETHYLBENZYL)-3-KETOMORPHOLINE", "inchikey": "SPUSRMYNUNJQKE-GZMMTYOYSA-N", "inchi": "InChI=1S/C13H14F3NO2/c1-8-7-19-11(12(18)17-8)6-9-3-2-4-10(5-9)13(14,15)16/h2-5,8,11H,6-7H2,1H3,(H,17,18)/t8-,11+/m0/s1", "smiles": "C[C@H]1CO[C@H](Cc2cccc(c2)C(F)(F)F)C(=O)N1"}, {"compound_id": 3428201, "pref_name": "N-(4-(3-CHLORO-4-FLUOROPHENYLAMINO)-3-CYANOQUINOLIN-6-YL)-4-(DIMETHYLAMINO)BUT-2-ENAMIDE ", "inchikey": "KXQYGHZAGFHMDJ-ONEGZZNKSA-N", "inchi": "InChI=1S/C22H19ClFN5O/c1-29(2)9-3-4-21(30)27-15-6-8-20-17(10-15)22(14(12-25)13-26-20)28-16-5-7-19(24)18(23)11-16/h3-8,10-11,13H,9H2,1-2H3,(H,26,28)(H,27,30)/b4-3+", "smiles": "CN(C)C\\C=C\\C(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1"}, {"compound_id": 3429005, "pref_name": "(S)-3-(4-(2-(9H-PYRIDO[3,4-B]INDOL-9-YL)ETHOXY)PHENYL)-2-ETHOXYPROPANOIC ACID ", "inchikey": "OCSNIPAKIFPWTJ-QHCPKHFHSA-N", "inchi": "InChI=1S/C24H24N2O4/c1-2-29-23(24(27)28)15-17-7-9-18(10-8-17)30-14-13-26-21-6-4-3-5-19(21)20-11-12-25-16-22(20)26/h3-12,16,23H,2,13-15H2,1H3,(H,27,28)/t23-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c4ccncc24)cc1)C(=O)O"}, {"compound_id": 3254161, "pref_name": "1-EICOSANETHIOL", "inchikey": "YYHYWOPDNMFEAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCS"}, {"compound_id": 3445854, "pref_name": "1-(NAPHTHA[1,2-D]THIAZOL-2-YL)-3-(4-NITROPHENYL)UREA", "inchikey": "OMAGQZWBCZSVBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4O3S/c23-17(19-12-6-8-13(9-7-12)22(24)25)21-18-20-16-14-4-2-1-3-11(14)5-10-15(16)26-18/h1-10H,(H2,19,20,21,23)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)Nc2nc3c(ccc4ccccc34)s2)cc1"}, {"compound_id": 3445036, "pref_name": "5-((BENZYL(4-BROMOPHENYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "NGOXXUCDAHMZRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20BrNO2/c1-25-21-12-7-17(13-20(21)24)15-23(14-16-5-3-2-4-6-16)19-10-8-18(22)9-11-19/h2-13,24H,14-15H2,1H3", "smiles": "COc1ccc(CN(Cc2ccccc2)c3ccc(Br)cc3)cc1O"}, {"compound_id": 3250111, "pref_name": "4-ETHOXY-M-ANISIC ACID", "inchikey": "LBYKODYNFRCBIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-3-14-8-5-4-7(10(11)12)6-9(8)13-2/h4-6H,3H2,1-2H3,(H,11,12)", "smiles": "CCOc1ccc(cc1OC)C(=O)O"}, {"compound_id": 3453002, "pref_name": "5-BENZYLIDENE-2-[3,5-BIS(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]-1,3-THIAZOL-4(5H)-ONE", "inchikey": "UAKKCWUEJQQNPV-OEAKJJBVSA-N", "inchi": "InChI=1S/C25H17Cl2N3OS/c26-19-10-6-17(7-11-19)21-15-22(18-8-12-20(27)13-9-18)30(29-21)25-28-24(31)23(32-25)14-16-4-2-1-3-5-16/h1-14,22H,15H2/b23-14+", "smiles": "Clc1ccc(cc1)C2CC(=NN2C3=NC(=O)\\C(=C/c4ccccc4)\\S3)c5ccc(Cl)cc5"}, {"compound_id": 3260065, "pref_name": "N,N'-[(3',6'-DIHYDROXY-3-OXOSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-2',4'-DIYL)BIS(METHYLENE)]BIS[N-(CARBOXYMETHYL)GLYCINE]", "inchikey": "LZWYTBDLXMGUEL-UHFFFAOYSA-N", "inchi": "InChI=1/C30H26N2O13/c33-16-5-6-20-22(8-16)44-28-18(10-32(13-25(38)39)14-26(40)41)27(42)15(9-31(11-23(34)35)12-24(36)37)7-21(28)30(20)19-4-2-1-3-17(19)29(43)45-30/h1-8,33,42H,9-14H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)", "smiles": "O=C(O)CN(CC(=O)O)CC=1C=C2C(OC3=CC(O)=CC=C3C42OC(=O)C=5C=CC=CC54)=C(C1O)CN(CC(=O)O)CC(=O)O"}, {"compound_id": 3219496, "pref_name": "4-METHYL-8-QUINOLINOL", "inchikey": "OYUKRQOCPFZNHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3", "smiles": "Cc1ccnc2c(O)cccc12"}, {"compound_id": 3228985, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, ISOOCTYL ESTER", "inchikey": "NQSLZEHVGKWKAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-10(2)8-6-5-7-9-14-12(13)11(3)4/h10H,3,5-9H2,1-2,4H3", "smiles": "CC(C)CCCCCOC(=O)C(=C)C"}, {"compound_id": 3195638, "pref_name": "2-PHENYL-5-TRIFLUOROMETHYL-2H-PYRAZOL-3-OL", "inchikey": "PSQCMVQGPMFFCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-6,14H", "smiles": "C1=CC=C(C=C1)N2C(=O)C=C(N2)C(F)(F)F"}, {"compound_id": 2124931, "pref_name": "PENICILLIN V POTASSIUM", "inchikey": "HCTVWSOKIJULET-LQDWTQKMSA-M", "inchi": "InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]"}, {"compound_id": 3459707, "pref_name": "N'-(2,4-DIMETHOXYBENZYLIDENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "GJVJOQADKIFEIW-UVHMKAGCSA-N", "inchi": "InChI=1S/C22H19F3N4O3/c1-31-17-9-8-14(19(12-17)32-2)13-27-29-21(30)18-7-4-10-26-20(18)28-16-6-3-5-15(11-16)22(23,24)25/h3-13H,1-2H3,(H,26,28)(H,29,30)/b27-13+", "smiles": "COc1ccc(\\C=N\\NC(=O)c2cccnc2Nc3cccc(c3)C(F)(F)F)c(OC)c1"}, {"compound_id": 3249132, "pref_name": "7H-[1]BENZOPYRANO[3',2':3,4]PYRIDO[1,2-A]BENZIMIDAZOLE-6-CARBONITRILE, 3-(DIETHYLAMINO)-7-IMINO-", "inchikey": "FXFIDVQMNRVEGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N5O/c1-3-27(4-2)15-10-9-14-11-16-21(29-20(14)12-15)17(13-24)22(25)28-19-8-6-5-7-18(19)26-23(16)28/h5-12,25H,3-4H2,1-2H3/b25-22+", "smiles": "CCN(CC)c1ccc2cc3c4nc5c(cccc5)n4c(=N)c(C#N)c3oc2c1"}, {"compound_id": 3259481, "pref_name": "4-CHLORO-5-METHYL-O-ANISIDINE", "inchikey": "XBAPOWUMJRIKAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClNO/c1-5-3-7(10)8(11-2)4-6(5)9/h3-4H,10H2,1-2H3", "smiles": "COc1cc(Cl)c(C)cc1N"}, {"compound_id": 3428250, "pref_name": "2,4(5)-DIPHENYLIMIDAZOLE ", "inchikey": "FHHCKYIBYRNHOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)", "smiles": "c1ccc(cc1)c2c[nH]c(n2)c3ccccc3"}, {"compound_id": 3202746, "pref_name": "OXONAZINE", "inchikey": "MKLOKROOXLLRKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N6O/c1-3-5-15(16,6-4-2)9-13-7(10)12-8(11)14-9/h3-4H,1-2,5-6H2,(H4,10,11,12,13,14)", "smiles": "Nc1nc(N)nc(n1)[N+]([O-])(CC=C)CC=C"}, {"compound_id": 3231683, "pref_name": "2-CHLOROPROPAN-1-OL", "inchikey": "VZIQXGLTRZLBEX-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H7ClO/c1-3(4)2-5/h3,5H,2H2,1H3/t3-/m1/s1", "smiles": "CC(Cl)CO"}, {"compound_id": 2324915, "pref_name": "MPC-5971", "inchikey": "YARCYODLIRKFGQ-UHFFFAOYSA-J", "inchi": "InChI=1S/3C6H8O7.2K.Mg/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;2*+1;+2/p-4", "smiles": "O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[K+].[K+].[Mg+2]"}, {"compound_id": 3452730, "pref_name": "2-(4-(7-PHENOXYHEPTYL)PIPERAZIN-1-YL)ETHANAMINE TRIHYDROCHLORIDE", "inchikey": "OUAXRIZRSKKFEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33N3O.3ClH/c20-11-13-22-16-14-21(15-17-22)12-7-2-1-3-8-18-23-19-9-5-4-6-10-19;;;/h4-6,9-10H,1-3,7-8,11-18,20H2;3*1H", "smiles": "Cl.Cl.Cl.NCCN1CCN(CCCCCCCOc2ccccc2)CC1"}, {"compound_id": 3209063, "pref_name": "2,2-DIFLUORO-1,3-BENZODIOXOLE", "inchikey": "DGCOGZQDAXUUBY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F2O2/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4H", "smiles": "FC1(F)OC=2C=CC=CC2O1"}, {"compound_id": 3446759, "pref_name": "4-(4-TERT-BUTYLPHENOXY)-N-(3,4-DIMETHOXYBENZYL)-N-METHYLBENZAMIDE", "inchikey": "IGXNMYBNXTVHOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31NO4/c1-27(2,3)21-10-14-23(15-11-21)32-22-12-8-20(9-13-22)26(29)28(4)18-19-7-16-24(30-5)25(17-19)31-6/h7-17H,18H2,1-6H3", "smiles": "COc1ccc(CN(C)C(=O)c2ccc(Oc3ccc(cc3)C(C)(C)C)cc2)cc1OC"}, {"compound_id": 3211911, "pref_name": "TRIMEPERIDINE", "inchikey": "UVITTYOJFDLOGI-KEYYUXOJSA-N", "inchi": "InChI=1/C17H25NO2/c1-5-16(19)20-17(15-9-7-6-8-10-15)11-14(3)18(4)12-13(17)2/h6-10,13-14H,5,11-12H2,1-4H3", "smiles": "O=C(OC1(C=2C=CC=CC2)CC(N(C)CC1C)C)CC"}, {"compound_id": 3222557, "pref_name": "ETHANONE, 2,2-DICHLORO-1-(2,4-DICHLOROPHENYL)-", "inchikey": "LRXWJPURTZCTEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl4O/c9-4-1-2-5(6(10)3-4)7(13)8(11)12/h1-3,8H", "smiles": "ClC(Cl)C(=O)c1c(Cl)cc(Cl)cc1"}, {"compound_id": 3210004, "pref_name": "BENZENECARBOTHIOAMIDE, N,N'-(9,10-DIHYDRO-9,10-DIOXO-2,6-ANTHRACENEDIYL)BIS-", "inchikey": "KHMGYVWUOXVNNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18N2O2S2/c31-25-22-14-12-20(30-28(34)18-9-5-2-6-10-18)16-24(22)26(32)21-13-11-19(15-23(21)25)29-27(33)17-7-3-1-4-8-17/h1-16H,(H,29,33)(H,30,34)", "smiles": "O=C1c2c(cc(NC(=S)c3ccccc3)cc2)C(=O)c2c1cc(NC(=S)c1ccccc1)cc2"}, {"compound_id": 3259131, "pref_name": "NIMIDANE", "inchikey": "XYJUOQPINFXBEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClNS2/c1-6-4-7(10)2-3-8(6)11-9-12-5-13-9/h2-4H,5H2,1H3", "smiles": "Cc1cc(Cl)ccc1N=C2SCS2"}, {"compound_id": 3255358, "pref_name": "OCTANOIC ACID, 1,3-PROPANEDIYL ESTER", "inchikey": "XBBMJUWOCGWHRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O4/c1-3-5-7-9-11-14-18(20)22-16-13-17-23-19(21)15-12-10-8-6-4-2/h3-17H2,1-2H3", "smiles": "CCCCCCCC(=O)OCCCOC(=O)CCCCCCC"}, {"compound_id": 3196667, "pref_name": "(\u00b1)-2(10)-PINEN-3-ONE", "inchikey": "TZDMGBLPGZXHJI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3", "smiles": "O=C1C(=C)C2CC(C1)C2(C)C"}, {"compound_id": 3207526, "pref_name": "HEXYL HEXANOATE", "inchikey": "NCDCLPBOMHPFCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3", "smiles": "CCCCCCOC(=O)CCCCC"}, {"compound_id": 3194500, "pref_name": "O-NITROPHENYL \u00df-D-XYLOPYRANOSIDE", "inchikey": "YPQCLGUTGDQYNI-DQDDRIPDSA-N", "inchi": "InChI=1/C11H13NO7/c13-7-5-18-11(10(15)9(7)14)19-8-4-2-1-3-6(8)12(16)17/h1-4,7,9-11,13-15H,5H2", "smiles": "O=[N+]([O-])C=1C=CC=CC1OC2OCC(O)C(O)C2O"}, {"compound_id": 3457308, "pref_name": "N-(2,6-DICHLOROPHENYL)-6-METHYL-2,3-DIHYDROIMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBOXAMIDE1,1-DIOXIDE", "inchikey": "KOPAKADJMIIEQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2N3O3S/c1-7-11(18-5-6-22(20,21)13(18)16-7)12(19)17-10-8(14)3-2-4-9(10)15/h2-4H,5-6H2,1H3,(H,17,19)", "smiles": "Cc1nc2n(CCS2(=O)=O)c1C(=O)Nc3c(Cl)cccc3Cl"}, {"compound_id": 3444912, "pref_name": "N-BUTYL-5-((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDINE-3-CARBOXAMIDE", "inchikey": "HGZLQUCUUZEEEN-BOPFTXTBSA-N", "inchi": "InChI=1S/C20H19ClN2O3S2/c1-2-3-10-22-18(24)12-23-19(25)17(28-20(23)27)11-15-8-9-16(26-15)13-4-6-14(21)7-5-13/h4-9,11H,2-3,10,12H2,1H3,(H,22,24)/b17-11-", "smiles": "CCCCNC(=O)CN1C(=S)S\\C(=C/c2oc(cc2)c3ccc(Cl)cc3)\\C1=O"}, {"compound_id": 3252127, "pref_name": "METHYL HEX-2-YNOATE", "inchikey": "DHZPZBFOJDXEHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-4H2,1-2H3", "smiles": "CCCC#CC(=O)OC"}, {"compound_id": 3207190, "pref_name": "BENZENEACETIC ACID, 2,5-DIMETHOXY-", "inchikey": "BBZDYQUXRFATHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-13-8-3-4-9(14-2)7(5-8)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)", "smiles": "COc1ccc(OC)c(CC(=O)O)c1"}, {"compound_id": 3433620, "pref_name": "(+/-)-4,4-DIMETHYL-CIS-7,8-EPOXY-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "SZBONFDNEYPDHO-OSMVPFSASA-N", "inchi": "InChI=1S/C10H14O3/c1-10(2)6-4-8-7(12-8)3-5(6)9(11)13-10/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1", "smiles": "CC1(C)OC(=O)[C@H]2C[C@H]3O[C@H]3C[C@@H]12"}, {"compound_id": 3432869, "pref_name": "MINECOSIDE", "inchikey": "LRHHPZILMPIMIY-GGKKSNITSA-N", "inchi": "InChI=1S/C25H30O13/c1-33-14-4-2-11(8-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1", "smiles": "COc1ccc(\\C=C\\C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]5(CO)O[C@@H]25)cc1O"}, {"compound_id": 3226160, "pref_name": "(7-FORMYL-3-METHYL-2,4,6-OCTATRIENYL)TRIPHENYLPHOSPHONIUM CHLORIDE", "inchikey": "JNHJJHXQGSHKDO-UHFFFAOYSA-M", "inchi": "InChI=1/C28H28OP.ClH/c1-24(13-12-14-25(2)23-29)21-22-30(26-15-6-3-7-16-26,27-17-8-4-9-18-27)28-19-10-5-11-20-28;/h3-21,23H,22H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].O=CC(=CC=CC(=CC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)C)C"}, {"compound_id": 3211672, "pref_name": "TRIFOSFAMIDE", "inchikey": "UMKFEPPTGMDVMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2", "smiles": "ClCCN(CCCl)P1(=O)OCCCN1CCCl"}, {"compound_id": 3439235, "pref_name": "1-(4-AMINOSULFONYLPHENYL)-3-(4-FLUOROPHENYL)-5-(2,4-DIMETHOXYPHENYL)PYRAZOLINE", "inchikey": "TWSWYOBXOAKHEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22FN3O4S/c1-30-18-9-12-20(23(13-18)31-2)22-14-21(15-3-5-16(24)6-4-15)26-27(22)17-7-10-19(11-8-17)32(25,28)29/h3-13,22H,14H2,1-2H3,(H2,25,28,29)", "smiles": "COc1ccc(C2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4ccc(F)cc4)c(OC)c1"}, {"compound_id": 3258012, "pref_name": "1,8,15,22 - TETRAAZACYCLOOCTACOSANE - 2,9,16,23 - TETRONE", "inchikey": "LAIGWNLGTIDKPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H44N4O4/c29-21-13-5-1-9-17-25-22(30)14-6-2-11-19-27-24(32)16-8-4-12-20-28-23(31)15-7-3-10-18-26-21/h1-20H2,(H,25,30)(H,26,29)(H,27,32)(H,28,31)", "smiles": "O=C1CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN1"}, {"compound_id": 3455226, "pref_name": "4-AMINO-3-(PYRIDIN-2-YL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "QBQOSTNDZHXSKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N5S/c8-12-6(10-11-7(12)13)5-3-1-2-4-9-5/h1-4H,8H2,(H,11,13)", "smiles": "NN1C(=S)NN=C1c2ccccn2"}, {"compound_id": 3197118, "pref_name": "C15 ALCOHOL, 6 EO, 6 PO", "inchikey": "PPWINCPDUSKUQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H92O13/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-52-34-40(2)54-36-42(4)56-38-44(6)58-39-45(7)57-37-43(5)55-35-41(3)53-33-32-51-31-30-50-29-28-49-27-26-48-25-24-47-23-21-46/h40-46H,8-39H2,1-7H3", "smiles": "CCCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2320593, "pref_name": "SIMUROSERTIB", "inchikey": "XGVXKJKTISMIOW-ZDUSSCGKSA-N", "inchi": "InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1", "smiles": "Cc1n[nH]cc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1"}, {"compound_id": 3451285, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(6-BROMOBENZO[D]THIAZOL-2-YL)ACETAMIDE", "inchikey": "NYFUWCLZWMLGJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39BrN8OS/c1-19-11-20(2)16-40(15-19)30-37-29(38-31(39-30)41-17-21(3)12-22(4)18-41)23-5-8-25(9-6-23)34-14-28(42)36-32-35-26-10-7-24(33)13-27(26)43-32/h5-10,13,19-22,34H,11-12,14-18H2,1-4H3,(H,35,36,42)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4nc5ccc(Br)cc5s4)cc3)N6CC(C)CC(C)C6"}, {"compound_id": 3231144, "pref_name": "4,5,6,7-TETRAHYDRO-2-METHYLBENZOTHIAZOLE-5-METHYL P-TOLYLSULPHONATE", "inchikey": "ZNYAYVDQWPROFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO3S2/c1-11-3-6-14(7-4-11)22(18,19)20-10-13-5-8-16-15(9-13)17-12(2)21-16/h3-4,6-7,13H,5,8-10H2,1-2H3", "smiles": "Cc1ccc(cc1)[S](=O)(=O)OCC2CCc3sc(C)nc3C2"}, {"compound_id": 3246446, "pref_name": "5-BROMOINDOLE-3-CARBALDEHYDE", "inchikey": "PEENKJZANBYXNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H", "smiles": "Brc1ccc2[nH]cc(C=O)c2c1"}, {"compound_id": 3219437, "pref_name": "N,N-DIBUTYL-4-(HEXYLOXY)NAPHTHALENE-1-CARBOXIMIDAMIDE HYDROCHLORIDE", "inchikey": "PBYJDHRFPFHVKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H38N2O.ClH/c1-4-7-10-13-20-28-24-17-16-23(21-14-11-12-15-22(21)24)25(26)27(18-8-5-2)19-9-6-3;/h11-12,14-17,26H,4-10,13,18-20H2,1-3H3;1H", "smiles": "Cl.N=C(C1=CC=C(OCCCCCC)C=2C=CC=CC21)N(CCCC)CCCC"}, {"compound_id": 3254962, "pref_name": "ISOPROPYL 2-ETHYLBUTYRATE", "inchikey": "RQVSMUXCVPHBOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-5-8(6-2)9(10)11-7(3)4/h7-8H,5-6H2,1-4H3", "smiles": "CCC(CC)C(=O)OC(C)C"}, {"compound_id": 3428510, "pref_name": "(5,7-DIMETHYL-1H-INDOL-2-YL)-(4-METHYL-PIPERAZIN-1-YL)-METHANONE ", "inchikey": "PPSYUMKLHBHSLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O/c1-11-8-12(2)15-13(9-11)10-14(17-15)16(20)19-6-4-18(3)5-7-19/h8-10,17H,4-7H2,1-3H3", "smiles": "CN1CCN(CC1)C(=O)c2cc3cc(C)cc(C)c3[nH]2"}, {"compound_id": 3213380, "pref_name": "OCTADECANOIC ACID, BRANCHED AND LINEAR", "inchikey": "DYGIZCLLGGJWQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O2/c1-4-6-13-17(5-2)14-9-7-8-11-16(3)12-10-15-18(19)20/h16-17H,4-15H2,1-3H3,(H,19,20)", "smiles": "CCCCC(CC)CCCCCC(C)CCCC(O)=O"}, {"compound_id": 3205439, "pref_name": "PYRIDINE-4-ETHANOL", "inchikey": "DWPYQDGDWBKJQL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2", "smiles": "OCCC=1C=CN=CC1"}, {"compound_id": 3236816, "pref_name": "1-BENZYL-4-(METHOXYMETHYL)-N-PHENYLPIPERIDIN-4-AMINE", "inchikey": "QBUUEBUUMUYSIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2O/c1-23-17-20(21-19-10-6-3-7-11-19)12-14-22(15-13-20)16-18-8-4-2-5-9-18/h2-11,21H,12-17H2,1H3", "smiles": "COCC1(CCN(Cc2ccccc2)CC1)Nc1ccccc1"}, {"compound_id": 3446965, "pref_name": "(+/-)-O-ANTI-1-(2-FLUOROBENZYLOXY)-2-N-PENTYL-2,3-EPOXYCYCLOPENTANE", "inchikey": "PFNMPBWKDBBJDB-ZACQAIPSSA-N", "inchi": "InChI=1S/C17H23FO2/c1-2-3-6-11-17-15(9-10-16(17)20-17)19-12-13-7-4-5-8-14(13)18/h4-5,7-8,15-16H,2-3,6,9-12H2,1H3/t15-,16-,17+/m1/s1", "smiles": "CCCCC[C@@]12O[C@@H]1CC[C@H]2OCc3ccccc3F"}, {"compound_id": 2127170, "pref_name": "LERISETRON", "inchikey": "PWWDCRQZITYKDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2", "smiles": "c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1"}, {"compound_id": 3451826, "pref_name": "2-(2-CHLORO-QUINOLINE-3-YL)-3-(3-NITRO-PHENYL)-THIAZOLIDIN-4-ONE", "inchikey": "JATMFHVZUPTTGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3O3S/c19-17-14(8-11-4-1-2-7-15(11)20-17)18-21(16(23)10-26-18)12-5-3-6-13(9-12)22(24)25/h1-9,18H,10H2", "smiles": "[O-][N+](=O)c1cccc(c1)N2C(SCC2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 2128516, "pref_name": "TRADIPITANT", "inchikey": "CAVRKWRKTNINFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2", "smiles": "O=C(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1"}, {"compound_id": 3258392, "pref_name": "IODECOL", "inchikey": "RHISTIGVAKTTCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H44I6N6O16/c36-24-20(32(60)42-14(6-50)7-51)26(38)30(27(39)21(24)33(61)43-15(8-52)9-53)46(1-3-48)18(58)5-19(59)47(2-4-49)31-28(40)22(34(62)44-16(10-54)11-55)25(37)23(29(31)41)35(63)45-17(12-56)13-57/h14-17,48-57H,1-13H2,(H,42,60)(H,43,61)(H,44,62)(H,45,63)", "smiles": "OCCN(C(=O)CC(=O)N(CCO)c1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I)c2c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c2I"}, {"compound_id": 3452680, "pref_name": "4-(BUTYRYLOXY)BUTYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE", "inchikey": "DLADMNJSOJSDAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H39NO5/c1-6-9-26(32)35-18-7-8-19-36-28(34)22-12-10-21(11-13-22)27(33)31-23-14-15-24-25(20-23)30(4,5)17-16-29(24,2)3/h10-15,20H,6-9,16-19H2,1-5H3,(H,31,33)", "smiles": "CCCC(=O)OCCCCOC(=O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C"}, {"compound_id": 3233923, "pref_name": "3-(1,1'-BIPHENYL)YL-4H-PYRAN-4-ONE", "inchikey": "VPFFEXFYHFIBNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O2/c18-17-10-11-19-12-16(17)15-9-5-4-8-14(15)13-6-2-1-3-7-13/h1-12H", "smiles": "O=c1ccocc1c1ccccc1c1ccccc1"}, {"compound_id": 3231762, "pref_name": "3-BROMO-2-FLUOROTOLUENE", "inchikey": "LZVNGSFAHGKCDM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6BrF/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3", "smiles": "FC=1C(Br)=CC=CC1C"}, {"compound_id": 3434715, "pref_name": "N-(1-(2-CHLOROPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "KNJMOPMKSCYQJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClFN4O2S/c1-12(2)25-21(29)20(16-7-5-6-8-17(16)23)28(15-10-9-13(3)18(24)11-15)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccccc3Cl"}, {"compound_id": 3234077, "pref_name": "5H-QUININDOLINE", "inchikey": "RDFSPMPXDYGXHP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10N2/c1-3-7-13-10(5-1)9-12-11-6-2-4-8-14(11)17-15(12)16-13/h1-9H,(H,16,17)", "smiles": "N=1C=2C=CC=CC2C3=CC=4C=CC=CC4NC13"}, {"compound_id": 3428012, "pref_name": "3-(4-BENZYL-PIPERIDIN-1-YL)-N-(2-ETHYL-PHENYL)-PROPIONAMIDE ", "inchikey": "PGUJYTCXPVJDRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O/c1-2-21-10-6-7-11-22(21)24-23(26)14-17-25-15-12-20(13-16-25)18-19-8-4-3-5-9-19/h3-11,20H,2,12-18H2,1H3,(H,24,26)", "smiles": "CCc1ccccc1NC(=O)CCN2CCC(Cc3ccccc3)CC2"}, {"compound_id": 3447006, "pref_name": "N-(4-PHENOXYPHENYL)ISONICOTINAMIDE", "inchikey": "RUPICOJYZCVQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O2/c21-18(14-10-12-19-13-11-14)20-15-6-8-17(9-7-15)22-16-4-2-1-3-5-16/h1-13H,(H,20,21)", "smiles": "O=C(Nc1ccc(Oc2ccccc2)cc1)c3ccncc3"}, {"compound_id": 3437380, "pref_name": "2-(3-(3,5-DIMETHOXYBENZYLIDENE)-6-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "BFZMKVXYVBUKSY-VIZOYTHASA-N", "inchi": "InChI=1S/C21H21NO5/c1-13-4-5-19-18(6-13)21(25)15(11-22(19)12-20(23)24)7-14-8-16(26-2)10-17(9-14)27-3/h4-10H,11-12H2,1-3H3,(H,23,24)/b15-7+", "smiles": "COc1cc(OC)cc(\\C=C\\2/CN(CC(=O)O)c3ccc(C)cc3C2=O)c1"}, {"compound_id": 3252135, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 1-METHYLETHENYL ESTER", "inchikey": "PKFBISBCCISXKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-5(2)7(8)9-6(3)4/h1,3H2,2,4H3", "smiles": "CC(=C)OC(=O)C(=C)C"}, {"compound_id": 3244464, "pref_name": "4-(DODECAN-6-YL)BENZENE-1-SULFONIC ACID", "inchikey": "GHNRTXCRBJQVGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O3S/c1-3-5-7-9-11-16(10-8-6-4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCCC)CCCCCC"}, {"compound_id": 3204341, "pref_name": "PENTETREOTIDE", "inchikey": "CNLWNYCFDMAZCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C63H87N13O19S2/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)", "smiles": "CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(=O)NC(Cc3ccccc3)C(=O)NC(Cc4c[nH]c5ccccc45)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1"}, {"compound_id": 3252809, "pref_name": "3-CHLORO-4-(TRIFLUOROMETHYL)ANILINE", "inchikey": "KZAMRRANXJVDCD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5ClF3N/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H,12H2", "smiles": "FC(F)(F)C1=CC=C(N)C=C1Cl"}, {"compound_id": 3234907, "pref_name": "CEFEPIME CHLORIDE HYDROCHLORIDE HYDRATE", "inchikey": "LRAJHPGSGBRUJN-OMIVUECESA-N", "inchi": "InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1", "smiles": "O.Cl.[Cl-].CON=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1"}, {"compound_id": 3225536, "pref_name": "1-OCTANAMINE", "inchikey": "IOQPZZOEVPZRBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3", "smiles": "CCCCCCCCN"}, {"compound_id": 3449660, "pref_name": "HEMIGOSSYPOL", "inchikey": "WWHRTLINNBKCGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3", "smiles": "CC(C)c1c(O)c(O)c(C=O)c2c(O)cc(C)cc12"}, {"compound_id": 3220818, "pref_name": "5-AMINO-2-(1-METHYLPYRROLIDIN-2-YL)PENTA-2,4-DIENAL  (NICOTINE MET 6-180)", "inchikey": "ODUKHOFBOXMNAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O/c1-12-7-3-5-10(12)9(8-13)4-2-6-11/h2,4,6,8,10H,3,5,7,11H2,1H3", "smiles": "N1(C)C(CCC1)C(C=O)=CC=CN"}, {"compound_id": 3451157, "pref_name": "1-[3-METHYL-2-(3-METHYLPHENYLDIAZENYL)-2H-AZIREN-2-YL]ETHANONE", "inchikey": "VFJYRGCTVNEZIZ-CCEZHUSRSA-N", "inchi": "InChI=1S/C12H13N3O/c1-8-5-4-6-11(7-8)14-15-12(10(3)16)9(2)13-12/h4-7H,1-3H3/b15-14+", "smiles": "CC(=O)C1(N=Nc2cccc(C)c2)N=C1C"}, {"compound_id": 3434545, "pref_name": "(E/Z)-2-(ISOPROPYLCARBAMOYL)-N'-(2-CHLOROBENZYLIDENE)-5-CHLOROBENZOHYDRAZIDE", "inchikey": "HIMKDMOVDIEGKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2N3O2/c1-11(2)22-17(24)14-8-7-13(19)9-15(14)18(25)23-21-10-12-5-3-4-6-16(12)20/h3-11H,1-2H3,(H,22,24)(H,23,25)", "smiles": "CC(C)NC(=O)c1ccc(Cl)cc1C(=O)N\\N=C\\c2ccccc2Cl"}, {"compound_id": 3197183, "pref_name": "L-2-AMINO-3-BUTYNOIC ACID", "inchikey": "DSUAJFIEKRKPEE-VKHMYHEASA-N", "inchi": "InChI=1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1", "smiles": "C#C[C@H](N)C(=O)O"}, {"compound_id": 3257791, "pref_name": "N-PHENYL-N-O-TOLYL-P-PHENYLENEDIAMINE", "inchikey": "QFTSXPJTPSOVJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2/c1-15-7-5-6-10-19(15)21-18-13-11-17(12-14-18)20-16-8-3-2-4-9-16/h2-14,20-21H,1H3", "smiles": "CC1=CC=CC=C1NC1=CC=C(NC2=CC=CC=C2)C=C1"}, {"compound_id": 3456775, "pref_name": "5-(2,5-DIMETHOXY-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "JNGIQUQGUCCQKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16NO4PS/c1-13-8-4-5-10(14-2)9(6-8)11-7-12-17(18,15-3)16-11/h4-6,11H,7H2,1-3H3,(H,12,18)", "smiles": "COc1ccc(OC)c(c1)C2CNP(=S)(OC)O2"}, {"compound_id": 3261202, "pref_name": "N-(3-(OCTADECYLOXY)PROPYL)-BETA-ALANINE", "inchikey": "KUXTXLYINCAPMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-23-18-20-25-21-19-24(26)27/h25H,2-23H2,1H3,(H,26,27)", "smiles": "CCCCCCCCCCCCCCCCCCOCCCNCCC(=O)O"}, {"compound_id": 3202624, "pref_name": "1-AMINOFLUOREN-9-ONE", "inchikey": "KSEPMOMKAQKOSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO/c14-11-7-3-6-9-8-4-1-2-5-10(8)13(15)12(9)11/h1-7H,14H2", "smiles": "Nc1c2C(=O)c3c(cccc3)c2ccc1"}, {"compound_id": 3224951, "pref_name": "DIBENZYLAMINE", "inchikey": "BWLUMTFWVZZZND-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2", "smiles": "C(NCc1ccccc1)c1ccccc1"}, {"compound_id": 2324376, "pref_name": "FOSMETPANTOTENATE", "inchikey": "HUWUHKIPYXWUPN-YVRVQSMLSA-N", "inchi": "InChI=1S/C20H31N2O9P/c1-14(19(26)29-5)22-32(27,31-15-9-7-6-8-10-15)30-13-20(2,3)17(24)18(25)21-12-11-16(23)28-4/h6-10,14,17,24H,11-13H2,1-5H3,(H,21,25)(H,22,27)/t14-,17-,32?/m0/s1", "smiles": "COC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(N[C@@H](C)C(=O)OC)Oc1ccccc1"}, {"compound_id": 3247542, "pref_name": "3-(BIS(HYDROXYMETHYL)PHOSPHINYL)PROPIONAMIDE", "inchikey": "YPMWAJHCYPIGOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12NO4P/c6-5(9)1-2-11(10,3-7)4-8/h7-8H,1-4H2,(H2,6,9)", "smiles": "NC(=O)CCP(=O)(CO)CO"}, {"compound_id": 3231940, "pref_name": "4-[4-[2-(1-ETHYLNAPHTHO[1,2-D]THIAZOL-2(3H)-YLIDENE)-1-METHYLETHYLIDENE]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "VFUBECKRASDZKT-UHFFFAOYSA-N", "inchi": "InChI=1/C26H23N3O4S2/c1-4-28-23(34-22-14-9-18-7-5-6-8-21(18)25(22)28)15-16(2)24-17(3)27-29(26(24)30)19-10-12-20(13-11-19)35(31,32)33/h5-15H,4H2,1-3H3,(H,31,32,33)", "smiles": "O=C1C(C(=NN1C2=CC=C(C=C2)S(=O)(=O)O)C)=C(C=C3SC=4C=CC=5C=CC=CC5C4N3CC)C"}, {"compound_id": 3256472, "pref_name": "(1-HYDROXYDODECYLIDENE)DIPHOSPHONIC ACID", "inchikey": "KKVZONPEMODBBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19)", "smiles": "CCCCCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O"}, {"compound_id": 3224811, "pref_name": "2-METHYL-1,1-DI-ISOPENTYLOXYPROPANE", "inchikey": "LLPRPPREEWFLJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O2/c1-11(2)7-9-15-14(13(5)6)16-10-8-12(3)4/h11-14H,7-10H2,1-6H3", "smiles": "CC(C)CCOC(C(C)C)OCCC(C)C"}, {"compound_id": 3228762, "pref_name": "TRIACETOXY(3-CHLOROPROPYL)SILANE", "inchikey": "YDVQLGHYJSJBKA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15ClO6Si/c1-7(11)14-17(6-4-5-10,15-8(2)12)16-9(3)13/h4-6H2,1-3H3", "smiles": "O=C(O[Si](OC(=O)C)(OC(=O)C)CCCCl)C"}, {"compound_id": 3457197, "pref_name": "(E/Z)-3-(1-PHENYL-1-PROPENYL)PYRIDINE", "inchikey": "YTKSUPBPLIJKCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N/c1-2-14(12-7-4-3-5-8-12)13-9-6-10-15-11-13/h2-11H,1H3", "smiles": "C\\C=C(/c1ccccc1)\\c2cccnc2"}, {"compound_id": 3226791, "pref_name": "ADAMANTANE", "inchikey": "ORILYTVJVMAKLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2", "smiles": "C1C2CC3CC1CC(C2)C3"}, {"compound_id": 3449329, "pref_name": "NONYL BENZOATE", "inchikey": "VUHMHACHBVTPMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-2-3-4-5-6-7-11-14-18-16(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3", "smiles": "CCCCCCCCCOC(=O)c1ccccc1"}, {"compound_id": 3194089, "pref_name": "2,2,2-TRICHLORO-1-PHENYLETHYL PHENYLACETATE", "inchikey": "XBNCLGQQXMCUGV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13Cl3O2/c17-16(18,19)15(13-9-5-2-6-10-13)21-14(20)11-12-7-3-1-4-8-12/h1-10,15H,11H2", "smiles": "O=C(OC(C=1C=CC=CC1)C(Cl)(Cl)Cl)CC=2C=CC=CC2"}, {"compound_id": 3236666, "pref_name": "1,4-BIS(2-HYDROXYETHOXY)-2-BUTYNE", "inchikey": "IXAWTPMDMPUGLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,3-8H2", "smiles": "OCCOCC#CCOCCO"}, {"compound_id": 3251559, "pref_name": "4-FLUORO-1-NAPHTHOIC ACID", "inchikey": "DEWIOKQDRWFLFW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H7FO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)", "smiles": "O=C(O)C1=CC=C(F)C=2C=CC=CC12"}, {"compound_id": 3429200, "pref_name": "2,3-PENTANEDIONE", "inchikey": "TZMFJUDUGYTVRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3", "smiles": "CCC(=O)C(=O)C"}, {"compound_id": 3258124, "pref_name": "4,5-DIHYDRO-5,5-DIPHENYL-1,2-OXAZOLE-3-CARBOXYLIC ACID", "inchikey": "ITGSCCPVERXFGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO3/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19)", "smiles": "OC(=O)C1=NOC(C1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3206439, "pref_name": "CARVONE METABO6", "inchikey": "YNTOEUGPNLOIEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4,8,10,12H,1,5H2,2-3H3", "smiles": "C=C(C)C1CC=C(C)C(=O)C1O"}, {"compound_id": 2320966, "pref_name": "VNRX-7145", "inchikey": "SDTLIXWDRBWASV-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H26BNO7/c1-4-12(5-2)18(23)26-11-27-19(24)14-9-7-8-13-10-15(21-16(22)6-3)20(25)28-17(13)14/h7-9,12,15,25H,4-6,10-11H2,1-3H3,(H,21,22)/t15-/m0/s1", "smiles": "CCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)C(CC)CC)c2OB1O"}, {"compound_id": 3251316, "pref_name": "DIALLATE", "inchikey": "SPANOECCGNXGNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3", "smiles": "CC(C)N(C(C)C)C(=O)SCC(Cl)=CCl"}, {"compound_id": 3242761, "pref_name": "GALANTAMINE N-OXIDE", "inchikey": "LROQBKNDGTWXET-FVWDGWMTSA-N", "inchi": "InChI=1S/C17H21NO4/c1-18(20)8-7-17-6-5-12(19)9-14(17)22-16-13(21-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-,18?/m0/s1", "smiles": "CN1(=O)CC[C@@]23C=C[C@@H](C[C@@H]2Oc2c(ccc(C1)c32)OC)O"}, {"compound_id": 3446470, "pref_name": "2-(2,5-DIFLUORO-3'-METHOXYBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "AAUOKRAJRPXVIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F2N2O3/c1-26-12-5-2-4-11(8-12)14-9-16(21)17(10-15(14)20)23-18-13(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25)", "smiles": "COc1cccc(c1)c2cc(F)c(Nc3ncccc3C(=O)O)cc2F"}, {"compound_id": 3216632, "pref_name": "RUBUSOSIDE", "inchikey": "YWPVROCHNBYFTP-WRQUWIMLSA-N", "inchi": "InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24+,25-,26+,27+,29-,30+,31-,32-/m1/s1", "smiles": "O1[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1OC(=O)[C@@]1([C@@H]2[C@@](CCC1)([C@H]1[C@@]3(CC([C@](O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)(C3)CC1)=C)CC2)C)C"}, {"compound_id": 3193560, "pref_name": "GERMANIUM", "inchikey": "GNPVGFCGXDBREM-UHFFFAOYSA-N", "inchi": "InChI=1S/Ge", "smiles": "[Ge]"}, {"compound_id": 3251743, "pref_name": "HYDROXYLAMINE", "inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N", "inchi": "InChI=1S/H3NO/c1-2/h2H,1H2", "smiles": "NO"}, {"compound_id": 3427247, "pref_name": "PRISTIMERIN", "inchikey": "JFACETXYABVHFD-WXPPGMDDSA-N", "inchi": "InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1", "smiles": "COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C"}, {"compound_id": 3204375, "pref_name": "4-CHLOROBENZENESULPHONAMIDE", "inchikey": "HHHDJHHNEURCNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)", "smiles": "C1=CC(=CC=C1S(=O)(=O)N)Cl"}, {"compound_id": 3251151, "pref_name": "2,2-BIS{[(2-ETHYLHEXANOYL)OXY]METHYL}PROPANE-1,3-DIYL BIS(2-ETHYLHEXANOATE)", "inchikey": "DRRMRHKHTQRWMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H68O8/c1-9-17-21-29(13-5)33(38)42-25-37(26-43-34(39)30(14-6)22-18-10-2,27-44-35(40)31(15-7)23-19-11-3)28-45-36(41)32(16-8)24-20-12-4/h29-32H,9-28H2,1-8H3", "smiles": "CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC"}, {"compound_id": 3222334, "pref_name": "BESUNIDE", "inchikey": "VCPBYLUDWGYFIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O4S/c1-2-3-9-20-16-11-14(18(21)22)12-17(25(19,23)24)15(16)10-13-7-5-4-6-8-13/h4-8,11-12,20H,2-3,9-10H2,1H3,(H,21,22)(H2,19,23,24)", "smiles": "CCCCNc1cc(cc(c1Cc2ccccc2)[S](N)(=O)=O)C(O)=O"}, {"compound_id": 3222129, "pref_name": "1,1,1-TRIMETHOXY-2-METHYLPROPANE", "inchikey": "BGLARIMANCDMQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O3/c1-6(2)7(8-3,9-4)10-5/h6H,1-5H3", "smiles": "COC(OC)(OC)C(C)C"}, {"compound_id": 2324007, "pref_name": "BASIMGLURANT", "inchikey": "UPZWINBEAHDTLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3", "smiles": "Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1"}, {"compound_id": 3256098, "pref_name": "NILPRAZOLE", "inchikey": "GPFJNGJUUKBSLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H33N5O2/c1-20(2)27-26(33)19-30-16-14-29(15-17-30)18-25-28-22-10-6-7-11-23(22)31(25)13-12-24(32)21-8-4-3-5-9-21/h3-11,20H,12-19H2,1-2H3,(H,27,33)", "smiles": "CC(C)NC(=O)CN1CCN(Cc2nc3c(cccc3)n2CCC(=O)c2ccccc2)CC1"}, {"compound_id": 3438808, "pref_name": "9-[4-(PYRIDIN-4-YL)PIPERAZINE-1-CARBONYL]-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "ALVCNAQVHODZOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O2S/c27-21-19-14-29-12-5-17(19)18-13-15(1-2-20(18)24-21)22(28)26-10-8-25(9-11-26)16-3-6-23-7-4-16/h1-4,6-7,13H,5,8-12,14H2,(H,24,27)", "smiles": "O=C(N1CCN(CC1)c2ccncc2)c3ccc4NC(=O)C5=C(CCSC5)c4c3"}, {"compound_id": 3438143, "pref_name": "5-PHENYL-12-(PYRROLIDIN-1-YL)-3-[2-(PYRROLIDIN-1-YL)ETHYL]-1,2,5,6,8,9,10,11,12,12A-DECAHYDROPYRIMIDO[4'5':4,5]PYRIMIDO[1,6-A]AZEPINE-1,6-DIONE", "inchikey": "YCYXQTJQEMUPNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N6O2/c34-26-23-24-21(31-16-8-9-17-31)12-4-5-18-32(24)27(35)33(20-10-2-1-3-11-20)25(23)28-22(29-26)13-19-30-14-6-7-15-30/h1-3,10-11,21,24H,4-9,12-19H2,(H,28,29,34)", "smiles": "O=C1NC(=NC2=C1C3C(CCCCN3C(=O)N2c4ccccc4)N5CCCC5)CCN6CCCC6"}, {"compound_id": 3262317, "pref_name": "4-CYCLOOCTEN-1-YL BUTYRATE", "inchikey": "XUEDLQFTUOWOOY-ARJAWSKDSA-N", "inchi": "InChI=1/C12H20O2/c1-2-8-12(13)14-11-9-6-4-3-5-7-10-11/h3-4,11H,2,5-10H2,1H3", "smiles": "O=C(OC1CCC=CCCC1)CCC"}, {"compound_id": 3247135, "pref_name": "2,5-DI-TERT-BUTYL-4-HYDROXYANISOLE", "inchikey": "FLLRQABPKFCXSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-14(2,3)10-9-13(17-7)11(8-12(10)16)15(4,5)6/h8-9,16H,1-7H3", "smiles": "COc1c(cc(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 2127899, "pref_name": "PRAZOSIN", "inchikey": "IENZQIKPVFGBNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)", "smiles": "COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC"}, {"compound_id": 2123265, "pref_name": "CABAZITAXEL", "inchikey": "BMQGVNUXMIRLCK-OAGWZNDDSA-N", "inchi": "InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1", "smiles": "CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C"}, {"compound_id": 3238294, "pref_name": "BENZALDEHYDE, 4-PROPOXY-", "inchikey": "FGXZWMCBNMMYPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6,8H,2,7H2,1H3", "smiles": "O=Cc(ccc(OCCC)c1)c1"}, {"compound_id": 3198664, "pref_name": "ETHYL 4-HYDROXY-4-(P-TOLYL)PIPERIDINE-1-CARBOXYLATE", "inchikey": "WEOTZCSUBYPPFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21NO3/c1-3-19-14(17)16-10-8-15(18,9-11-16)13-6-4-12(2)5-7-13/h4-7,18H,3,8-11H2,1-2H3", "smiles": "O=C(OCC)N1CCC(O)(C2=CC=C(C=C2)C)CC1"}, {"compound_id": 3252033, "pref_name": "DISOPIRAMIDE", "inchikey": "UVTNFZQICZKOEM-NRFANRHFSA-N", "inchi": "InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/t21-/m0/s1", "smiles": "CC(C)N(CC[C@](c1ccccc1)(c1ccccn1)C(=N)O)C(C)C"}, {"compound_id": 3194382, "pref_name": "1,2,3,8,9-PENTACHLORODIBENZOFURAN", "inchikey": "NKGLWUJPCTUDEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-2-6-8(10(4)15)9-7(18-6)3-5(14)11(16)12(9)17/h1-3H", "smiles": "ClC1=CC=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3C2=C1Cl"}, {"compound_id": 3202306, "pref_name": "TETRAGASTRIN", "inchikey": "DLOHHVQNOMRHQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H42N6O8S/c1-52-17-16-28(34(47)42-31(20-32(44)45)36(49)41-29(33(38)46)18-23-10-4-2-5-11-23)40-35(48)30(19-25-21-39-27-15-9-8-14-26(25)27)43-37(50)51-22-24-12-6-3-7-13-24/h2-15,21,28-31,39H,16-20,22H2,1H3,(H2,38,46)(H,40,48)(H,41,49)(H,42,47)(H,43,50)(H,44,45)", "smiles": "CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc3ccccc3)C(=O)NC(CC(O)=O)C(=O)NC(Cc4ccccc4)C(N)=O"}, {"compound_id": 3428370, "pref_name": "4-{5-[3-(2-AMINO-THIAZOL-4-YLMETHYL)-1-BUTYL-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-2-BUTYL-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "PFROVIOWLWMKBF-UCQKPKSFSA-N", "inchi": "InChI=1S/C28H34N6O4S/c1-4-6-8-24-30-15-22(33(24)16-19-9-11-20(12-10-19)26(36)38-3)14-23-25(35)32(13-7-5-2)28(37)34(23)17-21-18-39-27(29)31-21/h9-12,14-15,18H,4-8,13,16-17H2,1-3H3,(H2,29,31)/b23-14-", "smiles": "CCCCN1C(=O)N(Cc2csc(N)n2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3439850, "pref_name": "4,5-DI-PHENY1-2-[4-(PERHYDROAZOCINO)-2-BUTYNYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "LURPBPPGTPOIAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N4O/c30-25-28(21-13-12-20-27-18-10-2-1-3-11-19-27)26-24(22-14-6-4-7-15-22)29(25)23-16-8-5-9-17-23/h4-9,14-17H,1-3,10-11,18-21H2", "smiles": "O=C1N(CC#CCN2CCCCCCC2)N=C(N1c3ccccc3)c4ccccc4"}, {"compound_id": 3429043, "pref_name": "ALIZARIN RED S", "inchikey": "HFVAFDPGUJEFBQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H8O7S.Na/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;/h1-5,17-18H,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)S(=O)(=O)[O-]"}, {"compound_id": 3260112, "pref_name": "BUTAMIRATE", "inchikey": "DDVUMDPCZWBYRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3", "smiles": "CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1"}, {"compound_id": 3246572, "pref_name": "ALPHA,ALPHA,ALPHA',ALPHA'-TETRABROMO-O-XYLENE", "inchikey": "LNAOKZKISWEZNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7-8H", "smiles": "BrC(Br)c1c(cccc1)C(Br)Br"}, {"compound_id": 2125030, "pref_name": "POTASSIUM CITRATE", "inchikey": "QEEAPRPFLLJWCF-UHFFFAOYSA-K", "inchi": "InChI=1S/C6H8O7.3K/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3", "smiles": "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+]"}, {"compound_id": 3222513, "pref_name": "2-NITRO-4-(TRIFLUOROMETHYL)BENZONITRILE", "inchikey": "BQCWLXXZTCLGSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H", "smiles": "[O-][N+](=O)c1cc(ccc1C#N)C(F)(F)F"}, {"compound_id": 3428933, "pref_name": "N-((1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-6-BUTYL-2-OXO-1,2-DIHYDROPYRIDIN-3-YL)METHYL)-N-ETHYLMETHANESULFONAMIDE ", "inchikey": "FNWXOKDQLDSVOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32N6O3S/c1-4-6-9-23-17-16-22(19-32(5-2)37(3,35)36)27(34)33(23)18-20-12-14-21(15-13-20)24-10-7-8-11-25(24)26-28-30-31-29-26/h7-8,10-17H,4-6,9,18-19H2,1-3H3,(H,28,29,30,31)", "smiles": "CCCCC1=CC=C(CN(CC)S(=O)(=O)C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 2323716, "pref_name": "TRANSCROCETINATE SODIUM", "inchikey": "RMDMBHQVNHQDDD-VFWKRBOSSA-L", "inchi": "InChI=1S/C20H24O4.2Na/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24;;/h5-14H,1-4H3,(H,21,22)(H,23,24);;/q;2*+1/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+;;", "smiles": "CC(/C=C/C=C(\\C)C(=O)[O-])=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)[O-].[Na+].[Na+]"}, {"compound_id": 3196412, "pref_name": "BENZENEACETIC ACID, BUTYL ESTER", "inchikey": "LDOXTQYWWYXYSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3", "smiles": "CCCCOC(=O)Cc1ccccc1"}, {"compound_id": 3237674, "pref_name": "\u0391-\u200bD-\u200bGLUCOPYRANOSYL BROMIDE, 2,\u200b3,\u200b4,\u200b6-\u200bTETRAKIS(2,\u200b2-\u200bDIMETHYLPROPANOATE)", "inchikey": "BSDBCYHGMPHOAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H43BrO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13H2,1-12H3", "smiles": "CC(C)(C)C(=O)OCC1OC(Br)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C"}, {"compound_id": 3226239, "pref_name": "PENTANEDIOIC ACID, DI-C9-11-ALKYL ESTERS", "inchikey": "PQTCVOMLHLUVAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H44O4/c1-3-5-7-9-11-13-15-20-26-22(24)18-17-19-23(25)27-21-16-14-12-10-8-6-4-2/h3-21H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCC"}, {"compound_id": 3239138, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 3-(2-BENZOXAZOLYL)-7-(DIETHYLAMINO)-", "inchikey": "UJOQSHCJYVRZKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O3/c1-3-22(4-2)14-10-9-13-11-15(20(23)25-18(13)12-14)19-21-16-7-5-6-8-17(16)24-19/h5-12H,3-4H2,1-2H3", "smiles": "CCN(CC)c1cc2c(cc1)cc(c1nc3c(o1)cccc3)c(=O)o2"}, {"compound_id": 3235052, "pref_name": "3-PHENYL-2-PROPENYL BENZENEACETATE", "inchikey": "SFXQCOMMEMBETJ-KPKJPENVSA-N", "inchi": "InChI=1S/C17H16O2/c18-17(14-16-10-5-2-6-11-16)19-13-7-12-15-8-3-1-4-9-15/h1-12H,13-14H2/b12-7+", "smiles": "O=C(Cc1ccccc1)OC/C=C/c2ccccc2"}, {"compound_id": 3230468, "pref_name": "1,2-DIBROMO-4,5-DIFLUOROBENZENE", "inchikey": "JTEZQWOKRHOKDG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2Br2F2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H", "smiles": "FC=1C=C(Br)C(Br)=CC1F"}, {"compound_id": 3200580, "pref_name": "PHENYL 2-CHLOROACETOACETATE", "inchikey": "ZKORLCBXGZWQFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClO3/c1-7(12)9(11)10(13)14-8-5-3-2-4-6-8/h2-6,9H,1H3", "smiles": "CC(=O)C(Cl)C(=O)Oc1ccccc1"}, {"compound_id": 3250302, "pref_name": "PROPANAL, 2-METHYL-2-(METHYLTHIO)-", "inchikey": "DIPLXSBTYRDLGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10OS/c1-5(2,4-6)7-3/h4H,1-3H3", "smiles": "CSC(C)(C)C=O"}, {"compound_id": 3459145, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(2-HYDROXYPHENYL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "UMYCZHGWOWCOSW-SDNWHVSQSA-N", "inchi": "InChI=1S/C24H19N3O3S/c28-21-8-4-1-5-16(21)11-14-22(29)17-9-12-18(13-10-17)25-23(30)15-31-24-26-19-6-2-3-7-20(19)27-24/h1-14,28H,15H2,(H,25,30)(H,26,27)/b14-11+", "smiles": "Oc1ccccc1\\C=C\\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2"}, {"compound_id": 3247726, "pref_name": "(E)-TETRADEC-3-ENOL", "inchikey": "DQELOVNSWGCVQZ-VAWYXSNFSA-N", "inchi": "InChI=1/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h11-12,15H,2-10,13-14H2,1H3", "smiles": "OCCC=CCCCCCCCCCC"}, {"compound_id": 2126555, "pref_name": "ELDECALCITOL", "inchikey": "FZEXGDDBXLBRTD-AYIMTCTASA-N", "inchi": "InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1", "smiles": "C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O"}, {"compound_id": 3231639, "pref_name": "UNDECANE, 1-CHLORO-", "inchikey": "ZHKKNUKCXPWZOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23Cl/c1-2-3-4-5-6-7-8-9-10-11-12/h2-11H2,1H3", "smiles": "ClCCCCCCCCCCC"}, {"compound_id": 3219501, "pref_name": "SAXITOXIN", "inchikey": "RPQXVSUAYFXFJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)", "smiles": "NC(=O)OCC1N=C(N)N2CCC(O)(O)C22N=C(N)NC12"}, {"compound_id": 3204502, "pref_name": "DIMERCURY DI(ACETATE)", "inchikey": "JQSGSFMOYCKMKS-UHFFFAOYSA-L", "inchi": "InChI=1/2C2H4O2.2Hg/c2*1-2(3)4;;/h2*1H3,(H,3,4);;/q;;2*+2/p-2", "smiles": "[Hg+2].[Hg+2].CC(=O)[O-].CC(=O)[O-]"}, {"compound_id": 3441017, "pref_name": "METHYL 3-(4-METHYLPHENYL)PROPANOATE", "inchikey": "ZYODXRYBYZMUNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-9-3-5-10(6-4-9)7-8-11(12)13-2/h3-6H,7-8H2,1-2H3", "smiles": "COC(=O)CCc1ccc(C)cc1"}, {"compound_id": 3243236, "pref_name": "4-(CHLOROMETHYL)-2-NITROTOLUENE", "inchikey": "DLTKEOYTIZIUKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,5H2,1H3", "smiles": "Cc1c(cc(CCl)cc1)[N+](=O)[O-]"}, {"compound_id": 3256950, "pref_name": "2-[2-(2-METHOXYETHOXY)ETHOXY]ETHYL METHACRYLATE", "inchikey": "OBBZSGOPJQSCNY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O5/c1-10(2)11(12)16-9-8-15-7-6-14-5-4-13-3/h1,4-9H2,2-3H3", "smiles": "O=C(OCCOCCOCCOC)C(=C)C"}, {"compound_id": 3193794, "pref_name": "2-BROMOPROPANE", "inchikey": "NAMYKGVDVNBCFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3", "smiles": "CC(C)Br"}, {"compound_id": 3243198, "pref_name": "NORLEVORPHANOL", "inchikey": "IYNWSQDZXMGGGI-NUEKZKHPSA-N", "inchi": "InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m0/s1", "smiles": "c1cc2c(cc1O)[C@@]34CCCC[C@H]3[C@@H](C2)NCC4"}, {"compound_id": 3212203, "pref_name": "2,2,4,4,6,12,15-HEPTAMETHYL-6-[(TRIMETHYLSILYL)OXY]-3,5,10,13,16-PENTAOXA-2,4,6-TRISILAHEPTADECANE", "inchikey": "GNXVOWXPZHCCTP-UHFFFAOYSA-N", "smiles": "C[Si](C)(O[Si](O[Si](CCCOCC(OCC(OC)C)C)(O[Si](C)(C)C)C)(C)C)C"}, {"compound_id": 3203773, "pref_name": "PERFLUOROHEXADECANE", "inchikey": "AQPUCGPFMVEJGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16F34/c17-1(18,3(21,22)5(25,26)7(29,30)9(33,34)11(37,38)13(41,42)15(45,46)47)2(19,20)4(23,24)6(27,28)8(31,32)10(35,36)12(39,40)14(43,44)16(48,49)50", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3207245, "pref_name": "16,17-DIHYDROXY-3,20-DIOXOPREGNA-1,4,9(11)-TRIEN-21-YL ACETATE", "inchikey": "LUROGHOZLOFASD-ZPDKUKPCSA-N", "inchi": "InChI=1/C23H28O6/c1-13(24)29-12-20(27)23(28)19(26)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h6-8,10,16,18-19,26,28H,4-5,9,11-12H2,1-3H3", "smiles": "CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C"}, {"compound_id": 3207185, "pref_name": "AMISULBROM", "inchikey": "BREATYVWRHIPIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3", "smiles": "CN(C)S(=O)(=O)n1cnc(n1)S(=O)(=O)n1c(C)c(Br)c2ccc(F)cc12"}, {"compound_id": 3430498, "pref_name": "ISOZALUZANIN C", "inchikey": "XFVLNEYIZGZDHP-HPCHECBXSA-N", "inchi": "InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12+,13-,14-/m0/s1", "smiles": "O[C@@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C"}, {"compound_id": 3435322, "pref_name": "(Z)-10-TRIDECENYL TRIFLUOROMETHYL KETONE", "inchikey": "HDXWQOOZLMZQJR-ARJAWSKDSA-N", "inchi": "InChI=1S/C15H25F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(19)15(16,17)18/h3-4H,2,5-13H2,1H3/b4-3-", "smiles": "CC\\C=C/CCCCCCCCCC(=O)C(F)(F)F"}, {"compound_id": 2124390, "pref_name": "ISTRADEFYLLINE", "inchikey": "IQVRBWUUXZMOPW-PKNBQFBNSA-N", "inchi": "InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+", "smiles": "CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O"}, {"compound_id": 3213405, "pref_name": "NIFURSOL", "inchikey": "XXUXXCZCUGIGPP-WLRTZDKTSA-N", "inchi": "InChI=1S/C12H7N5O9/c18-11-8(3-6(15(20)21)4-9(11)16(22)23)12(19)14-13-5-7-1-2-10(26-7)17(24)25/h1-5,18H,(H,14,19)/b13-5+", "smiles": "Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]"}, {"compound_id": 3251624, "pref_name": "TRIASULFURON", "inchikey": "XOPFESVZMSQIKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)", "smiles": "COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1"}, {"compound_id": 3194026, "pref_name": "4-AMINO-3,6-BIS[(4-AMINO-2-SULPHOPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "JRVBVQOZBXPUSV-UHFFFAOYSA-N", "inchi": "InChI=1/C22H19N7O13S4/c23-10-1-3-12(14(7-10)43(31,32)33)26-28-20-16(45(37,38)39)5-9-6-17(46(40,41)42)21(22(30)18(9)19(20)25)29-27-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,30H,23-25H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)", "smiles": "O=S(=O)(O)C1=CC(N)=CC=C1N=NC2=C(O)C=3C(C=C2S(=O)(=O)O)=CC(=C(N=NC4=CC=C(N)C=C4S(=O)(=O)O)C3N)S(=O)(=O)O"}, {"compound_id": 3215033, "pref_name": "4'-BROMOMETHYL-2-CYANOBIPHENYL", "inchikey": "LFFIEVAMVPCZNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrN/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9H2", "smiles": "BrCc1ccc(cc1)-c1ccccc1C#N"}, {"compound_id": 3443034, "pref_name": "10-(3'-N-(METHYLPIPERAZINO)PROPYL-1,3-DIMETHYL-10H-ACRIDINONE", "inchikey": "VQZSHAOUZGPCST-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N3O/c1-17-15-18(2)22-21(16-17)26(20-8-5-4-7-19(20)23(22)27)10-6-9-25-13-11-24(3)12-14-25/h4-5,7-8,15-16H,6,9-14H2,1-3H3", "smiles": "CN1CCN(CCCN2c3ccccc3C(=O)c4c(C)cc(C)cc24)CC1"}, {"compound_id": 3441070, "pref_name": "2-(NITROMETHYLENE)-1-PHENETHYLIMIDAZOLIDINE", "inchikey": "OUVIMKUJRVPRHJ-ZRDIBKRKSA-N", "inchi": "InChI=1S/C12H15N3O2/c16-15(17)10-12-13-7-9-14(12)8-6-11-4-2-1-3-5-11/h1-5,10,13H,6-9H2/b12-10+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1CCc2ccccc2"}, {"compound_id": 2123140, "pref_name": "BALSALAZIDE DISODIUM", "inchikey": "CKMOQBVBEGCJGW-LLIZZRELSA-L", "inchi": "InChI=1S/C17H15N3O6.2Na/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;/q;2*+1/p-2/b20-19+;;", "smiles": "O=C([O-])CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)cc1.[Na+].[Na+]"}, {"compound_id": 3261786, "pref_name": "METHYL (2-METHOXYPHENYL)ACETATE", "inchikey": "BNQRSYFOIRGRKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-12-9-6-4-3-5-8(9)7-10(11)13-2/h3-6H,7H2,1-2H3", "smiles": "COC(=O)Cc1c(OC)cccc1"}, {"compound_id": 3246185, "pref_name": "PROPANE-1,2-DITHIOL", "inchikey": "YGKHJWTVMIMEPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3", "smiles": "SCC(S)C"}, {"compound_id": 3214212, "pref_name": "PHENOL, 4-CHLORO-3-METHYL-, SODIUM SALT (1:1)", "inchikey": "DPHAGKRZIJHMNL-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H7ClO.Na/c1-5-4-6(9)2-3-7(5)8;/h2-4,9H,1H3;/q;+1/p-1", "smiles": "[Na+].CC1=C(Cl)C=CC([O-])=C1"}, {"compound_id": 3445478, "pref_name": "THALISOPIDINE", "inchikey": "AFIKQDOXLXLVDZ-NSOVKSMOSA-N", "inchi": "InChI=1S/C37H40N2O7/c1-38-14-12-23-19-31(42-3)32-20-26(23)27(38)17-22-8-11-29(40)30(18-22)45-24-9-6-21(7-10-24)16-28-33-25(13-15-39(28)2)34(41)36(43-4)37(44-5)35(33)46-32/h6-11,18-20,27-28,40-41H,12-17H2,1-5H3/t27-,28-/m0/s1", "smiles": "COc1cc2CCN(C)[C@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6N(C)CCc7c(O)c(OC)c(OC)c(Oc1cc23)c67)cc5)c4"}, {"compound_id": 3446155, "pref_name": "3-[(2-PHENYLHYDRAZONO)METHYL]-4A,5,6,7,8,8A-HEXAHYDRO-2(1H)-QUINOXALINONE", "inchikey": "XGJQSBZLILIUBS-MHWRWJLKSA-N", "inchi": "InChI=1S/C15H18N4O/c20-15-14(10-16-19-11-6-2-1-3-7-11)17-12-8-4-5-9-13(12)18-15/h1-3,6-7,10,12-13,19H,4-5,8-9H2,(H,18,20)/b16-10+", "smiles": "O=C1NC2CCCCC2N=C1\\C=N\\Nc3ccccc3"}, {"compound_id": 3247126, "pref_name": "TRISODIUM 4-HYDROXY-3-[[4'-[(1-HYDROXY-4-SULPHONATO-2-NAPHTHYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "AXHGVKBKZODTCG-UHFFFAOYSA-K", "inchi": "InChI=1/C34H26N4O13S3.3Na/c1-50-28-14-18(7-11-25(28)35-37-27-17-30(53(44,45)46)23-5-3-4-6-24(23)33(27)39)19-8-12-26(29(15-19)51-2)36-38-32-31(54(47,48)49)16-20-13-21(52(41,42)43)9-10-22(20)34(32)40;;;/h3-17,39-40H,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C=C(C=6C=CC=CC6C5O)S(=O)(=O)[O-])C(OC)=C4)C2O)S(=O)(=O)[O-]"}, {"compound_id": 3213069, "pref_name": "1,2,3,6-TETRAHYDROMETHYLPHTHALIC ANHYDRIDE", "inchikey": "SOOZEQGBHHIHEF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3", "smiles": "O=C1OC(=O)C2(C)CC=CCC12"}, {"compound_id": 3443004, "pref_name": "METHYL 2-(2-(5-CYCLOHEXYL-N-METHYLPENTANAMIDO)ETHOXY)-5-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)BENZOATE", "inchikey": "VUAKRNYHDHDPFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O6S/c1-28(23(29)11-7-6-10-18-8-4-3-5-9-18)14-15-34-21-13-12-19(16-20(21)25(31)33-2)17-22-24(30)27-26(32)35-22/h12-13,16,18,22H,3-11,14-15,17H2,1-2H3,(H,27,30,32)", "smiles": "COC(=O)c1cc(CC2SC(=O)NC2=O)ccc1OCCN(C)C(=O)CCCCC3CCCCC3"}, {"compound_id": 3254436, "pref_name": "SODIUM 4,5-DIAMINO-9,10-DIHYDRO-1,8-DIHYDROXY-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "UWTABRSXPJWDQH-UHFFFAOYSA-M", "inchi": "InChI=1/C14H10N2O7S.Na/c15-4-1-2-6(17)10-8(4)13(19)9-5(16)3-7(24(21,22)23)12(18)11(9)14(10)20;/h1-3,17-18H,15-16H2,(H,21,22,23);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C(O)=CC=C(N)C2C(=O)C3=C(N)C=C(C(O)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3450327, "pref_name": "N-(BIPHENYL-2-YL)-2-METHYLFURAN-3-CARBOXAMIDE", "inchikey": "KIELPTPTKHGXMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO2/c1-13-15(11-12-21-13)18(20)19-17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-12H,1H3,(H,19,20)", "smiles": "Cc1occc1C(=O)Nc2ccccc2c3ccccc3"}, {"compound_id": 3192992, "pref_name": "MINAMESTANE", "inchikey": "AKECVTZKFLPFPA-AZXRADLDSA-N", "inchi": "InChI=1S/C19H23NO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h3-4,8,10-14,20H,5-7,9H2,1-2H3/t11-,12-,13-,14?,18+,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](C=CC4=C(N)C(=O)C=C[C@]34C)[C@@H]1CCC2=O"}, {"compound_id": 3226315, "pref_name": "2-CHLORO-P-TOLUENESULFOCHLORIDE", "inchikey": "GNYVVCRRZRVBDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3", "smiles": "Cc1ccc(cc1Cl)S(=O)(=O)Cl"}, {"compound_id": 3428869, "pref_name": "N-[4-(3-PROPYLSULFANYL-5-TRIFLUOROMETHYL-[1,2,4]TRIAZOL-4-YLMETHYL)-PHENYL]-PHTHALAMIC ACID ", "inchikey": "KXTLCOJNWDVUML-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F3N4O3S/c1-2-11-32-20-27-26-19(21(22,23)24)28(20)12-13-7-9-14(10-8-13)25-17(29)15-5-3-4-6-16(15)18(30)31/h3-10H,2,11-12H2,1H3,(H,25,29)(H,30,31)", "smiles": "CCCSc1nnc(n1Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)C(F)(F)F"}, {"compound_id": 3231596, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-7-METHOXY-N-PHENYL-", "inchikey": "NMOUGHCHKXXTRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO3/c1-22-15-8-7-12-11-17(20)16(10-13(12)9-15)18(21)19-14-5-3-2-4-6-14/h2-11,20H,1H3,(H,19,21)", "smiles": "COc1cc2cc(C(=O)Nc3ccccc3)c(O)cc2cc1"}, {"compound_id": 3458753, "pref_name": "3-METHYL-5-(4-CHLOROPHENYL)-2-(3,5-DIMETHOXYPHENYL)-PYRIMIDO[4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "HIPRBHZDTSPKSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20ClN3O3/c1-15-28-25-23(26(31)30(15)18-12-19(32-2)14-20(13-18)33-3)21-6-4-5-7-22(21)29-24(25)16-8-10-17(27)11-9-16/h4-14H,1-3H3", "smiles": "COc1cc(OC)cc(c1)N2C(=Nc3c(nc4ccccc4c3C2=O)c5ccc(Cl)cc5)C"}, {"compound_id": 3452160, "pref_name": "4-[4-(2-AMINO-6-P-TOLYL-PYRIMIDIN-4-YL)-PHENYLAMINO]-CHROMEN-2-ONE", "inchikey": "DMQCNFSOPHZREM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20N4O2/c1-16-6-8-17(9-7-16)21-14-22(30-26(27)29-21)18-10-12-19(13-11-18)28-23-15-25(31)32-24-5-3-2-4-20(23)24/h2-15,28H,1H3,(H2,27,29,30)", "smiles": "Cc1ccc(cc1)c2cc(nc(N)n2)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3452986, "pref_name": "N-(6-CYANO-BENZOTHIAZOL-2-YL)-2-[5-(2-OXO-2H-2HCHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "MJRPJIFAGJZOED-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11N5O4S2/c22-9-11-5-6-14-16(7-11)32-20(23-14)24-17(27)10-31-21-26-25-18(30-21)13-8-12-3-1-2-4-15(12)29-19(13)28/h1-8H,10H2,(H,23,24,27)", "smiles": "O=C(CSc1oc(nn1)C2=Cc3ccccc3OC2=O)Nc4nc5ccc(cc5s4)C#N"}, {"compound_id": 3450374, "pref_name": "4-NITRO-N-(4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "VYBGGRRWUZEVPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O6S/c16-14(17)10-3-1-9(2-4-10)13-22(20,21)12-7-5-11(6-8-12)15(18)19/h1-8,13H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3200970, "pref_name": "PHALLISACIN", "inchikey": "CUMAQJMTVOVGKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H50N8O14S/c1-15(2)25-32(54)44-26(27(49)36(57)58)33(55)41-23-12-60-34-19(18-6-4-5-7-20(18)42-34)9-21(29(51)40-22(30(52)43-25)10-37(59,13-46)14-47)39-28(50)16(3)38-31(53)24-8-17(48)11-45(24)35(23)56/h4-7,15-17,21-27,42,46-49,59H,8-14H2,1-3H3,(H,38,53)(H,39,50)(H,40,51)(H,41,55)(H,43,52)(H,44,54)(H,57,58)", "smiles": "CC(C)C1N=C(O)C(CC(O)(CO)CO)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C(O)C(N=C1O)C(O)C(O)=O)C(=O)N1CC(O)CC1C(O)=NC(C)C(O)=N2"}, {"compound_id": 3453676, "pref_name": "(E)-(2-((5-CHLOROPYRIDIN-2-YLOXY)METHYL)PHENYL)(1-METHYL-1H-IMIDAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "HPECENOLSJCDHI-OQKWZONESA-N", "inchi": "InChI=1S/C18H17ClN4O2/c1-23-10-9-20-18(23)17(22-24-2)15-6-4-3-5-13(15)12-25-16-8-7-14(19)11-21-16/h3-11H,12H2,1-2H3/b22-17+", "smiles": "CO\\N=C(/c1ccccc1COc2ccc(Cl)cn2)\\c3nccn3C"}, {"compound_id": 3459882, "pref_name": "4-(4-BROMOPHENYL)-5-PHENYL-2-(PIPERIDIN-1-YLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "NQRGIOUGWGQKQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21BrN4S/c21-17-9-11-18(12-10-17)25-19(16-7-3-1-4-8-16)22-24(20(25)26)15-23-13-5-2-6-14-23/h1,3-4,7-12H,2,5-6,13-15H2", "smiles": "Brc1ccc(cc1)N2C(=S)N(CN3CCCCC3)N=C2c4ccccc4"}, {"compound_id": 3210554, "pref_name": "P-((P-NITROPHENYL)THIO)TOLUENE", "inchikey": "DLQBSTSAXPLSIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2S/c1-10-2-6-12(7-3-10)17-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3", "smiles": "Cc1ccc(Sc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3439087, "pref_name": "N,N-O-PHENYLENE-BIS-PHTHALIMIDE", "inchikey": "QMYXYGOUFQPVGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12N2O4/c25-19-13-7-1-2-8-14(13)20(26)23(19)17-11-5-6-12-18(17)24-21(27)15-9-3-4-10-16(15)22(24)28/h1-12H", "smiles": "O=C1N(C(=O)c2ccccc12)c3ccccc3N4C(=O)c5ccccc5C4=O"}, {"compound_id": 3246681, "pref_name": "2-ETHYLIDENEHEXANAL", "inchikey": "RAPHJZMCZKGDSB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c1-3-5-6-8(4-2)7-9/h4,7H,3,5-6H2,1-2H3", "smiles": "O=CC(=CC)CCCC"}, {"compound_id": 3235732, "pref_name": "TRIMETHYLOXIRANE", "inchikey": "QPBYBLZYMNWGMO-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O/c1-4-5(2,3)6-4/h4H,1-3H3", "smiles": "O1C(C)C1(C)C"}, {"compound_id": 3248147, "pref_name": "(2-HYDROXYETHYL)AMMONIUM DODECYL SULPHATE", "inchikey": "QVBODZPPYSSMEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O4S.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;3-1-2-4/h2-12H2,1H3,(H,13,14,15);4H,1-3H2", "smiles": "NCCO.CCCCCCCCCCCCOS(O)(=O)=O"}, {"compound_id": 3254325, "pref_name": "ADENOSINE 5'-PHOSPHOSULFATE", "inchikey": "IRLPACMLTUPBCL-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1", "smiles": "O[C@@H]1[C@@H](COP(=O)(OS(=O)(=O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N"}, {"compound_id": 3210455, "pref_name": "BETA-CYCLOCITRAL", "inchikey": "MOQGCGNUWBPGTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3", "smiles": "CC1=C(C=O)C(C)(C)CCC1"}, {"compound_id": 3219042, "pref_name": "(CHLOROMETHYL)METHOXYDIMETHYLSILANE", "inchikey": "ZCSLOBFDVTWIBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11ClOSi/c1-6-7(2,3)4-5/h4H2,1-3H3", "smiles": "CO[Si](C)(C)CCl"}, {"compound_id": 3226488, "pref_name": "A-PHENYLAZIRIDINE-1-ETHANOL", "inchikey": "LYWIFGDFJLWXHK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO/c12-10(8-11-6-7-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2", "smiles": "OC(C=1C=CC=CC1)CN2CC2"}, {"compound_id": 3257609, "pref_name": "2,2'-[(2,2',5,5'-TETRACHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[N-(4-CHLORO-O-TOLYL)-3-OXOBUTYRAMIDE]", "inchikey": "HSHHXSNAFDZIAR-UHFFFAOYSA-N", "inchi": "InChI=1/C34H26Cl6N6O4/c1-15-9-19(35)5-7-27(15)41-33(49)31(17(3)47)45-43-29-13-23(37)21(11-25(29)39)22-12-26(40)30(14-24(22)38)44-46-32(18(4)48)34(50)42-28-8-6-20(36)10-16(28)2/h5-14,31-32H,1-4H3,(H,41,49)(H,42,50)", "smiles": "O=C(NC1=CC=C(Cl)C=C1C)C(N=NC=2C=C(Cl)C(=CC2Cl)C=3C=C(Cl)C(N=NC(C(=O)NC4=CC=C(Cl)C=C4C)C(=O)C)=CC3Cl)C(=O)C"}, {"compound_id": 3432763, "pref_name": "N-((13AS,14S)-2,3,6,7-TETRAMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-YL)ACETAMIDE", "inchikey": "CLRSFVJSKWSRET-RXFWQSSRSA-N", "inchi": "InChI=1S/C26H30N2O5/c1-14(29)27-26-20-7-6-8-28(20)13-19-17-11-23(32-4)21(30-2)9-15(17)16-10-22(31-3)24(33-5)12-18(16)25(19)26/h9-12,20,26H,6-8,13H2,1-5H3,(H,27,29)/t20-,26+/m0/s1", "smiles": "COc1cc2c3CN4CCC[C@H]4[C@@H](NC(=O)C)c3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 2319934, "pref_name": "LENIOLISIB", "inchikey": "MWKYMZXCGYXLPL-ZDUSSCGKSA-N", "inchi": "InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1", "smiles": "CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1"}, {"compound_id": 3248416, "pref_name": "PHLORETIN, 2P-HYDROXY-GLUCURONIDE", "inchikey": "BQYYEYGIAKEJPL-QNDFHXLGSA-N", "inchi": "InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-9,16,18-21,23-24,26-29H,3,6H2/t16-,18-,19+,20-,21-/m1/s1", "smiles": "c1cc(ccc1CCC(=O)c1c(cc(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C=O)O1)O)O)O)O)O)O"}, {"compound_id": 3236056, "pref_name": "2,17-BIS(HYDROXYMETHYL)-5,14-DIOXO-2,17-BIS(((1-OXOALLYL)OXY)METHYL)-4,15-DIOXA-6,13-DIAZAOCTADECANE-1,18-DIYL DIACRYLATE", "inchikey": "NMUQCOLGJNFPOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H44N2O14/c1-5-23(35)41-17-29(15-33,18-42-24(36)6-2)21-45-27(39)31-13-11-9-10-12-14-32-28(40)46-22-30(16-34,19-43-25(37)7-3)20-44-26(38)8-4/h5-8,33-34H,1-4,9-22H2,(H,31,39)(H,32,40)", "smiles": "OCC(COC(=O)NCCCCCCNC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3453635, "pref_name": "S-SEC-BUTYL O-ETHYL 2-(DICYANOMETHYLENE)THIAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "NTEKFSNJNCCNRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N3O2PS2/c1-4-10(3)20-18(16,17-5-2)15-6-7-19-12(15)11(8-13)9-14/h10H,4-7H2,1-3H3", "smiles": "CCOP(=O)(SC(C)CC)N1CCSC1=C(C#N)C#N"}, {"compound_id": 3217631, "pref_name": "AMIQUINSIN", "inchikey": "UZVYGOXJMRZJFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c1-14-10-5-7-8(12)3-4-13-9(7)6-11(10)15-2/h3-6H,1-2H3,(H2,12,13)", "smiles": "COc1cc2nccc(N)c2cc1OC"}, {"compound_id": 3241580, "pref_name": "N-OLEOYL-D-GLUCONAMIDE", "inchikey": "YYVCMYBDTCVCJV-YUMUHCJLSA-N", "inchi": "InChI=1/C24H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(28)25-24(32)23(31)22(30)21(29)19(27)18-26/h9-10,19,21-23,26-27,29-31H,2-8,11-18H2,1H3,(H,25,28,32)", "smiles": "O=C(NC(=O)C(O)C(O)C(O)C(O)CO)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3223743, "pref_name": "ETHYL 3-HEXENOATE", "inchikey": "VTSFIPHRNAESED-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3", "smiles": "CCOC(=O)CC=CCC"}, {"compound_id": 3205213, "pref_name": "4-AMINOBIPHENYL, N-OXIDE", "inchikey": "MYVLYOJYVMLSFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H", "smiles": "c1ccc(cc1)c1ccc(cc1)NO"}, {"compound_id": 3239179, "pref_name": "TOLOCONIUM METILSULFATE", "inchikey": "RCIULPORFWIVEE-UHFFFAOYSA-M", "inchi": "InChI=1/C22H40N.CH4O4S/c1-6-7-8-9-10-11-12-13-14-15-22(23(3,4)5)21-18-16-20(2)17-19-21;1-5-6(2,3)4/h16-19,22H,6-15H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=S(=O)([O-])OC.C=1C=C(C=CC1C)C(CCCCCCCCCCC)[N+](C)(C)C"}, {"compound_id": 3200680, "pref_name": "APROFENE", "inchikey": "DIDYGLSKVUKRRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3", "smiles": "CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3454045, "pref_name": "ETHYL 4-AMINO-2-(BUTYLIMINO)-3-PHENYL-2,3-DIHYDROTHIAZOLE-5-CARBOXYLATE", "inchikey": "UDMQIEFSDLESCW-VLGSPTGOSA-N", "inchi": "InChI=1S/C16H21N3O2S/c1-3-5-11-18-16-19(12-9-7-6-8-10-12)14(17)13(22-16)15(20)21-4-2/h6-10H,3-5,11,17H2,1-2H3/b18-16-", "smiles": "CCCC\\N=C\\1/SC(=C(N)N1c2ccccc2)C(=O)OCC"}, {"compound_id": 3444106, "pref_name": "(E)-N-ETHYL-3-(4-METHOXYPHENYL)-2-(PHENYL)-PROP-2-ENAMIDE", "inchikey": "YSKYIRFJGKILLK-GHRIWEEISA-N", "inchi": "InChI=1S/C18H19NO2/c1-3-19-18(20)17(15-7-5-4-6-8-15)13-14-9-11-16(21-2)12-10-14/h4-13H,3H2,1-2H3,(H,19,20)/b17-13+", "smiles": "CCNC(=O)\\C(=C\\c1ccc(OC)cc1)\\c2ccccc2"}, {"compound_id": 3459089, "pref_name": "5-(5'-FLUORO-2'-METHOXYBIPHENYL-3-YL)-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "XIVYITHWXLHLKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11FN2O3/c1-20-13-6-5-11(16)8-12(13)9-3-2-4-10(7-9)14-17-18-15(19)21-14/h2-8H,1H3,(H,18,19)", "smiles": "COc1ccc(F)cc1c2cccc(c2)C3=NNC(=O)O3"}, {"compound_id": 3459617, "pref_name": "2-AMINO-4-[6-METHOXY-2-(4-METHOXYPHENOXY)QUINOLIN-3-YL]-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "ZSSIFQVGZUHGFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N3O4/c1-15-6-8-17(9-7-15)33-27-19(13-16-12-18(32-2)10-11-21(16)30-27)24-20(14-28)26(29)34-23-5-3-4-22(31)25(23)24/h6-13,24H,3-5,29H2,1-2H3", "smiles": "COc1ccc2nc(Oc3ccc(C)cc3)c(cc2c1)C4C(=C(N)OC5=C4C(=O)CCC5)C#N"}, {"compound_id": 3449401, "pref_name": "7BETA-ISOPROPENYL-1,10BETA-DIMETHYL-6,8,9-TRIHYDRO-NAPHTHALEN-3-ONE", "inchikey": "IGKFJPQEORUCNB-DOMZBBRYSA-N", "inchi": "InChI=1S/C15H20O/c1-10(2)12-5-6-15(4)11(3)7-14(16)9-13(15)8-12/h7,9,12H,1,5-6,8H2,2-4H3/t12-,15+/m1/s1", "smiles": "CC(=C)[C@@H]1CC[C@@]2(C)C(=CC(=O)C=C2C1)C"}, {"compound_id": 3213878, "pref_name": "2,4,6-TRIMETHYLOL PHENOL", "inchikey": "LSYXXLMBRSSBGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2", "smiles": "OCc1cc(CO)c(O)c(CO)c1"}, {"compound_id": 2319073, "pref_name": "STRONTIUM", "inchikey": "KJNGJIPPQOFCSK-UHFFFAOYSA-N", "inchi": "InChI=1S/Sr.2H", "smiles": "[SrH2]"}, {"compound_id": 3259147, "pref_name": "ETHANESULFONAMIDE, 2-((((2-CHLOROETHYL)AMINO)CARBONYL)AMINO)-N,N-DIMETHYL-", "inchikey": "RUIGAHCLEIQCRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16ClN3O3S/c1-11(2)15(13,14)6-5-10-7(12)9-4-3-8/h3-6H2,1-2H3,(H2,9,10,12)", "smiles": "CN(C)S(=O)(=O)CCNC(=NCCCl)O"}, {"compound_id": 3206341, "pref_name": "GIDIFEN", "inchikey": "PMHFLBQRALFMRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N2O2P/c15-16-14(17)11-19(18,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11,15H2,(H,16,17)", "smiles": "NNC(=O)C[P](=O)(c1ccccc1)c2ccccc2"}, {"compound_id": 3202511, "pref_name": "1H-BENZIMIDAZOLE, 1-METHYL-", "inchikey": "FGYADSCZTQOAFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3", "smiles": "Cn1cnc2ccccc12"}, {"compound_id": 3242583, "pref_name": "TRISODIUM 3-[4-[[5-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHONATOPHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "AAMYCVULITZDFH-UHFFFAOYSA-K", "inchi": "InChI=1/C23H18ClN9O10S3.3Na/c1-10-19(31-30-15-7-11(5-6-17(15)45(38,39)40)26-23-28-21(24)27-22(25)29-23)20(34)33(32-10)12-8-14-13(18(9-12)46(41,42)43)3-2-4-16(14)44(35,36)37;;;/h2-9,19H,1H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H3,25,26,27,28,29);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC=3N=C(Cl)N=C(N3)N)C=4C=C5C(C=CC=C5S(=O)(=O)[O-])=C(C4)S(=O)(=O)[O-]"}, {"compound_id": 3454839, "pref_name": "METHYL 2-METHYLBUTANOATE", "inchikey": "OCWLYWIFNDCWRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3", "smiles": "CCC(C)C(=O)OC"}, {"compound_id": 3223428, "pref_name": "BENZAMIDE, N-[4-[(4-BUTYLPHENYL)AMINO]-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL]-", "inchikey": "FBGVWUGZXVWYLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H26N2O3/c1-2-3-9-20-14-16-22(17-15-20)32-25-18-19-26(33-31(36)21-10-5-4-6-11-21)28-27(25)29(34)23-12-7-8-13-24(23)30(28)35/h4-8,10-19,32H,2-3,9H2,1H3,(H,33,36)", "smiles": "CCCCc1ccc(Nc2ccc(NC(=O)c3ccccc3)c3c2C(=O)c2c(cccc2)C3=O)cc1"}, {"compound_id": 3427592, "pref_name": "4-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-BENZOIC ACID ", "inchikey": "HBXCMGPWVGKNRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h1-8H,(H,19,20)", "smiles": "OC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3211302, "pref_name": "BENZOIC ACID, 2-[[2-(PHENYLMETHYLENE)HEPTYLIDENE]AMINO]-, METHYL ESTER", "inchikey": "YQIWYASBSBXASC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO2/c1-3-4-6-13-19(16-18-11-7-5-8-12-18)17-23-21-15-10-9-14-20(21)22(24)25-2/h5,7-12,14-17H,3-4,6,13H2,1-2H3", "smiles": "CCCCCC(C=Nc1ccccc1C(=O)OC)=C/c2ccccc2"}, {"compound_id": 3240689, "pref_name": "A,2,5-TRIMETHYLBENZYL ALCOHOL", "inchikey": "VHLZFCOCNJEXTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-7-4-5-8(2)10(6-7)9(3)11/h4-6,9,11H,1-3H3", "smiles": "OC(C1=CC(=CC=C1C)C)C"}, {"compound_id": 3219989, "pref_name": "(2S,3S,4S,5R)-6-(4-BUTYLPHENOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "GERIAFADWKOZEM-AKFOCJAPSA-N", "inchi": "InChI=1S/C16H22O7/c1-2-3-4-9-5-7-10(8-6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h5-8,11-14,16-19H,2-4H2,1H3,(H,20,21)/t11-,12-,13+,14-,16?/m0/s1", "smiles": "CCCCc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3444590, "pref_name": "2-METHYL-N-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)BENZAMIDE", "inchikey": "CQHAKYJLWGGCEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O2/c1-11-5-3-4-6-15(11)18(22)19-13-7-8-14-12(2)9-17(21)20-16(14)10-13/h3-10H,1-2H3,(H,19,22)(H,20,21)", "smiles": "CC1=CC(=O)Nc2cc(NC(=O)c3ccccc3C)ccc12"}, {"compound_id": 2319416, "pref_name": "PHA-543613", "inchikey": "IPKZCLGGYKRDES-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1", "smiles": "O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1"}, {"compound_id": 3456263, "pref_name": "5-((4-NITROPHENOXY)METHYL)-2-PHENYL-7H-[1,3,4]OXADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE", "inchikey": "NPEBXWTUPJVSLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N5O4S/c23-22(24)12-6-8-13(9-7-12)25-10-14-18-16(27)19-17-21(14)20-15(26-17)11-4-2-1-3-5-11/h1-9H,10H2", "smiles": "[O-][N+](=O)c1ccc(OCC2=NC(=S)N=C3OC(=NN23)c4ccccc4)cc1"}, {"compound_id": 3251031, "pref_name": "NIFLUMIC ACID MET 13 -300", "inchikey": "CYPQLZPPEPFBBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11F3N2O3/c14-13(15,16)8-3-1-4-9(7-8)18-11(17)10(12(20)21)5-2-6-19/h1-7,18H,17H2,(H,20,21)", "smiles": "FC(F)(c1cc(NC(N)=C(C=CC=O)C(O)=O)ccc1)F"}, {"compound_id": 3262047, "pref_name": "P-CYANOCINNAMIC ACID", "inchikey": "USVZQKYCNGNRBV-AATRIKPKSA-N", "inchi": "InChI=1/C10H7NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-6H,(H,12,13)", "smiles": "N#CC1=CC=C(C=CC(=O)O)C=C1"}, {"compound_id": 3205792, "pref_name": "4-(BUTAN-2-YL)-2,6-DI-TERT-BUTYLPHENOL", "inchikey": "BFZOTKYPSZSDEV-UHFFFAOYNA-N", "inchi": "InChI=1S/C18H30O/c1-9-12(2)13-10-14(17(3,4)5)16(19)15(11-13)18(6,7)8/h10-12,19H,9H2,1-8H3", "smiles": "CCC(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3218439, "pref_name": "FLURAZEPAM MONOHYDROCHLORIDE", "inchikey": "PUGVROXLRUQCAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClFN3O.ClH/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23;/h5-10,13H,3-4,11-12,14H2,1-2H3;1H", "smiles": "Cl.CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F"}, {"compound_id": 3224060, "pref_name": "9-METHOXY-1,3-DIOXO-1H-XANTHENO[2,1,9-DEF]ISOQUINOLINE-2(3H)-ETHANESULPHONATE ACID", "inchikey": "OLYCZVDYVLJVAE-UHFFFAOYSA-N", "inchi": "InChI=1/C21H15NO7S/c1-28-11-2-6-16-15(10-11)12-3-4-13-18-14(5-7-17(29-16)19(12)18)21(24)22(20(13)23)8-9-30(25,26)27/h2-7,10H,8-9H2,1H3,(H,25,26,27)", "smiles": "COc1ccc2Oc3ccc4C(=O)N(CCS(=O)(=O)O)C(=O)c5ccc(c2c1)c3c45"}, {"compound_id": 3252616, "pref_name": "OCT-1-EN-3-YL ACETATE", "inchikey": "DOJDQRFOTHOBEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3", "smiles": "CCCCCC(OC(C)=O)C=C"}, {"compound_id": 3258717, "pref_name": "ETHYL NONANOATE", "inchikey": "BYEVBITUADOIGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3", "smiles": "CCCCCCCCC(=O)OCC"}, {"compound_id": 3228506, "pref_name": "4-AMINO-6-CHLOROTOLUENE-2-SULPHONIC ACID", "inchikey": "WZSLRYGCMKLVQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19ClN2O3S/c1-31-25(30)22-16-9-6-12-21(16)32-24(22)28-23(29)17-13-20(15-8-2-4-10-18(15)26)27-19-11-5-3-7-14(17)19/h2-5,7-8,10-11,13H,6,9,12H2,1H3,(H,28,29)", "smiles": "COC(=O)c1c(NC(=O)c2cc(nc3ccccc23)c4ccccc4Cl)sc5CCCc15"}, {"compound_id": 3233554, "pref_name": "1-PROPANOL, 3-[(2-AMINO-4,5-DICHLOROPHENYL)AMINO]-", "inchikey": "NOEDYYVBOOXTSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12Cl2N2O/c10-6-4-8(12)9(5-7(6)11)13-2-1-3-14/h4-5,13-14H,1-3,12H2", "smiles": "Nc1cc(Cl)c(Cl)cc1NCCCO"}, {"compound_id": 3455053, "pref_name": "ACETIC ACID(1S,2S,5R,6S,7S,8S,9R,12R)-7,8-DIACETOXY-2-HYDROXY-2,6,10,10-TETRAMETHYL-5-(2-OXO-2-PHENYL-ETHYL)-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-12-YL ESTER", "inchikey": "XOLIFJLAGUVYMZ-JWNYUGKOSA-N", "inchi": "InChI=1S/C29H38O9/c1-16(30)35-23-22-24(36-17(2)31)29(38-26(22,4)5)27(6,34)14-13-20(28(29,7)25(23)37-18(3)32)15-21(33)19-11-9-8-10-12-19/h8-12,20,22-25,34H,13-15H2,1-7H3/t20-,22-,23+,24-,25-,27+,28+,29+/m1/s1", "smiles": "CC(=O)O[C@@H]1[C@@H](OC(=O)C)[C@]2(C)[C@@H](CC(=O)c3ccccc3)CC[C@](C)(O)[C@]24OC(C)(C)[C@H]1[C@H]4OC(=O)C"}, {"compound_id": 3193152, "pref_name": "2-ETHOXYANILINE", "inchikey": "ULHFFAFDSSHFDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3", "smiles": "CCOc1ccccc1N"}, {"compound_id": 3243558, "pref_name": "UNDEC-2-ENYL ACETATE", "inchikey": "WITKTXDMHHYCJB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h10-11H,3-9,12H2,1-2H3", "smiles": "O=C(OCC=CCCCCCCCC)C"}, {"compound_id": 3248965, "pref_name": "3,3-DIMETHYL-5-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)-4-PENTEN-2-OL", "inchikey": "QZFSNJAQFWEXEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-11-7-8-13(15(11,5)6)9-10-14(3,4)12(2)16/h7,9-10,12-13,16H,8H2,1-6H3", "smiles": "CC(O)C(C)(C)C=CC1CC=C(C)C1(C)C"}, {"compound_id": 3443860, "pref_name": "2-CHLORO-3-(PHENYLAMINO)METHYLQUINOLINE", "inchikey": "UNOKGAXQEFVIPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2/c17-16-13(11-18-14-7-2-1-3-8-14)10-12-6-4-5-9-15(12)19-16/h1-10,18H,11H2", "smiles": "Clc1nc2ccccc2cc1CNc3ccccc3"}, {"compound_id": 3445244, "pref_name": "N-(3,3-DIETHVL-4,5-DIHYDRO-2-OXOFURAN-5-YL)ETHYLPROPIONAMIDE", "inchikey": "XFUWYJHJTFSTAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23NO3/c1-4-11(15)14-8-7-10-9-13(5-2,6-3)12(16)17-10/h10H,4-9H2,1-3H3,(H,14,15)", "smiles": "CCC(=O)NCCC1CC(CC)(CC)C(=O)O1"}, {"compound_id": 3250476, "pref_name": "1-CHLOROHEPTAFLUOROCYCLOPENTENE", "inchikey": "XUMFLKOMBYRBCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5ClF7/c6-1-2(7)4(10,11)5(12,13)3(1,8)9", "smiles": "FC1=C(Cl)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3427342, "pref_name": "(9-BENZYL-8-METHYL-9H-PURIN-6-YL)-DIMETHYL-AMINE ", "inchikey": "XNDUHDVJLBLOAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5/c1-11-18-13-14(19(2)3)16-10-17-15(13)20(11)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3", "smiles": "CN(C)c1ncnc2c1nc(C)n2Cc3ccccc3"}, {"compound_id": 3443912, "pref_name": "2-CHLORO-8,9-DIHYDRO-6H-BENZO[H]CHROMENO[4,3-B]QUINOLIN-6-ONE", "inchikey": "JSPKZVGBZFXQBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12ClNO2/c21-13-7-8-17-15(10-13)19-16(20(23)24-17)9-12-6-5-11-3-1-2-4-14(11)18(12)22-19/h1-4,7-10H,5-6H2", "smiles": "Clc1ccc2OC(=O)c3cc4CCc5ccccc5c4nc3c2c1"}, {"compound_id": 3234102, "pref_name": "2-METHOXY-2-OXOETHYL SALICYLATE", "inchikey": "XJWSVPJQEDFPSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O5/c1-14-9(12)6-15-10(13)7-4-2-3-5-8(7)11/h2-5,11H,6H2,1H3", "smiles": "COC(=O)COC(=O)c1c(O)cccc1"}, {"compound_id": 3259262, "pref_name": "PANTHENYL ETHYL ETHER", "inchikey": "MRAMPOPITCOOIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23NO4/c1-4-16-7-5-6-12-10(15)9(14)11(2,3)8-13/h9,13-14H,4-8H2,1-3H3,(H,12,15)", "smiles": "CCOCCCNC(=O)C(O)C(C)(C)CO"}, {"compound_id": 3239369, "pref_name": "N-DESMETHYLERYTHROMYCIN", "inchikey": "SXRMKZCUOASAPB-BEUWEJSBSA-N", "inchi": "InChI=1S/C36H69NO11/c1-13-26-36(10,42)30(39)20(3)14-19(2)16-34(8,41)32(48-33-28(38)25(37-11)15-22(5)45-33)23(6)29(21(4)18-44-26)47-27-17-35(9,43-12)31(40)24(7)46-27/h19-33,37-42H,13-18H2,1-12H3/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36+/m0/s1", "smiles": "CC[C@@H]1[C@](C)([C@@H]([C@H](C)C[C@H](C)C[C@](C)([C@@H]([C@@H](C)[C@H]([C@@H](C)CO1)O[C@H]1C[C@](C)([C@H]([C@H](C)O1)O)OC)O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)NC)O)O)O)O"}, {"compound_id": 3433053, "pref_name": "2BETA-METHOXYCLOVAN-9ALPHA,13-DIOL", "inchikey": "DCCUBKUFTPAHMM-KARBZBNUSA-N", "inchi": "InChI=1S/C16H28O3/c1-14-6-4-11-15(2,10-17)8-13(19-3)16(11,9-14)7-5-12(14)18/h11-13,17-18H,4-10H2,1-3H3/t11-,12+,13-,14-,15-,16-/m0/s1", "smiles": "CO[C@H]1C[C@@](C)(CO)[C@@H]2CC[C@@]3(C)C[C@]12CC[C@H]3O"}, {"compound_id": 3230509, "pref_name": "2-PHENYLINDOLIZINE", "inchikey": "JMCYJDYOEWQZDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N/c1-2-6-12(7-3-1)13-10-14-8-4-5-9-15(14)11-13/h1-11H", "smiles": "c1c(cc2ccccn12)c1ccccc1"}, {"compound_id": 3223432, "pref_name": "N,N'-BIS(2-HYDROXYETHYL)TEREPHTHALDIAMIDE", "inchikey": "VNXJRBGZIXAZRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O4/c15-7-5-13-11(17)9-1-2-10(4-3-9)12(18)14-6-8-16/h1-4,15-16H,5-8H2,(H,13,17)(H,14,18)", "smiles": "O=C(NCCO)C1=CC=C(C=C1)C(=O)NCCO"}, {"compound_id": 3457047, "pref_name": "6-(METHYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "ITUYLZKBQKTKQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3S2/c1-12-7-5-3-4-6(8-7)11-13(2,9)10/h3-5H,1-2H3", "smiles": "CSc1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3214248, "pref_name": "TETRASODIUM 7,7'-(CARBONYLDIIMINO)BIS[4-HYDROXY-3-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE]", "inchikey": "RVBPEPBHFLAQTE-UHFFFAOYSA-J", "inchi": "InChI=1/C33H24N6O15S4.4Na/c40-31-25-11-5-21(13-17(25)15-27(57(49,50)51)29(31)38-36-19-1-7-23(8-2-19)55(43,44)45)34-33(42)35-22-6-12-26-18(14-22)16-28(58(52,53)54)30(32(26)41)39-37-20-3-9-24(10-4-20)56(46,47)48;;;;/h1-16,40-41H,(H2,34,35,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])C5O)S(=O)(=O)[O-]"}, {"compound_id": 2128077, "pref_name": "ROGARATINIB", "inchikey": "HNLRRJSKGXOYNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27)", "smiles": "COCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNC(=O)C1"}, {"compound_id": 3444172, "pref_name": "REL-(5AR,11BS)-2-PROPYL-4,5,5A,6,7,11B-HEXAHYDROBENZO[F]THIENO[2,3-C]QUINOLINE-9,10-DIOL HYDROCHLORIDE", "inchikey": "NQQIUPCHXZFDIL-CQZNTPMBSA-N", "inchi": "InChI=1S/C18H21NO2S.ClH/c1-2-3-11-7-13-17(22-11)9-19-14-5-4-10-6-15(20)16(21)8-12(10)18(13)14;/h6-8,14,18-21H,2-5,9H2,1H3;1H/t14-,18+;/m1./s1", "smiles": "Cl.CCCc1cc2[C@H]3[C@@H](CCc4cc(O)c(O)cc34)NCc2s1"}, {"compound_id": 3205559, "pref_name": "4'-(TERT-BUTYL)PROPIOPHENONE", "inchikey": "AQNYEAINONORRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3", "smiles": "CCC(=O)c1ccc(cc1)C(C)(C)C"}, {"compound_id": 3459071, "pref_name": "3-[(3-BUTOXY-BENZYLIDENE)-AMINO]-2-PHENYL-3H-QUINAZOLIN-4-ONE", "inchikey": "APCRYJLSJCFSJQ-NLRVBDNBSA-N", "inchi": "InChI=1S/C25H23N3O2/c1-2-3-16-30-21-13-9-10-19(17-21)18-26-28-24(20-11-5-4-6-12-20)27-23-15-8-7-14-22(23)25(28)29/h4-15,17-18H,2-3,16H2,1H3/b26-18+", "smiles": "CCCCOc1cccc(\\C=N\\N2C(=O)c3ccccc3N=C2c4ccccc4)c1"}, {"compound_id": 3228528, "pref_name": "1,1,5-TRIMETHYLHEPTYL VALERATE", "inchikey": "KAEMAFWFBDAUAP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O2/c1-6-8-11-14(16)17-15(4,5)12-9-10-13(3)7-2/h13H,6-12H2,1-5H3", "smiles": "O=C(OC(C)(C)CCCC(C)CC)CCCC"}, {"compound_id": 3452000, "pref_name": "5-(5-CHLORO-2-PHENYL-1H-INDOL-3-YL)-7-(4-METHYLPHENYL)PYRIDO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "KLUFYOWYICWWQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20ClN5/c1-16-7-9-17(10-8-16)23-14-21(25-27(30)31-15-32-28(25)34-23)24-20-13-19(29)11-12-22(20)33-26(24)18-5-3-2-4-6-18/h2-15,33H,1H3,(H2,30,31,32,34)", "smiles": "Cc1ccc(cc1)c2cc(c3c([nH]c4ccc(Cl)cc34)c5ccccc5)c6c(N)ncnc6n2"}, {"compound_id": 3237641, "pref_name": "25-HYDROXYCHOLESTEROL", "inchikey": "INBGSXNNRGWLJU-ZHHJOTBYSA-N", "inchi": "InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1", "smiles": "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3456290, "pref_name": "2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)-N,N-DIMETHYLPROPANAMIDE", "inchikey": "IWNYJIIPZHXPNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16Cl2N2O3/c1-10(16(21)20(2)3)22-12-4-6-13(7-5-12)23-15-14(18)8-11(17)9-19-15/h4-10H,1-3H3", "smiles": "CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N(C)C"}, {"compound_id": 3459279, "pref_name": "ISO-PROPYL-4-(1-ALLYL-6-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-AMINO-5,10-DIOXO-5,10-DIHYDRO-4HBENZO[G]CHROMENE-3-CARBOXYLATE", "inchikey": "JPKAZMZSDPMTOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N2O6/c1-5-12-32-21-11-10-16(4)13-17(21)14-20(29(32)35)22-23-25(33)18-8-6-7-9-19(18)26(34)27(23)38-28(31)24(22)30(36)37-15(2)3/h5-11,13-15,22H,1,12,31H2,2-4H3", "smiles": "CC(C)OC(=O)C1=C(N)OC2=C(C1C3=Cc4cc(C)ccc4N(CC=C)C3=O)C(=O)c5ccccc5C2=O"}, {"compound_id": 3231233, "pref_name": "1,3-PROPANEDIAMINE, N-[3-(ISODECYLOXY)PROPYL]-", "inchikey": "LMVFSACRPDMFSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H36N2O/c1-16(2)10-6-4-3-5-7-14-19-15-9-13-18-12-8-11-17/h16,18H,3-15,17H2,1-2H3", "smiles": "CC(C)CCCCCCCOCCCNCCCN"}, {"compound_id": 3232923, "pref_name": "1-HYDROXY-9H-THIOXANTHEN-9-ONE", "inchikey": "OEZKDMYTQDZSAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O2S/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7,14H", "smiles": "Oc1cccc2c1c(=O)c1c(s2)cccc1"}, {"compound_id": 3229801, "pref_name": "BENZAMIDE, 4-HYDROXY-3,5-DIMETHOXY-", "inchikey": "XWMSEZHMHBQVLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO4/c1-13-6-3-5(9(10)12)4-7(14-2)8(6)11/h3-4,11H,1-2H3,(H2,10,12)", "smiles": "COc1cc(cc(OC)c1O)C(=O)N"}, {"compound_id": 3224759, "pref_name": "7-HYDROXY-4-TRIFLUOROMETHYLCOURMARIN", "inchikey": "CCKWMCUOHJAVOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5F3O3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4,14H", "smiles": "c1cc2c(cc(=O)oc2cc1O)C(F)(F)F"}, {"compound_id": 3428001, "pref_name": "2-METHOXY-[1,4]BENZOQUINONE ", "inchikey": "ZJKWJHONFFKJHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3", "smiles": "COC1=CC(=O)C=CC1=O"}, {"compound_id": 3195014, "pref_name": "3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, ETHYL METHYL ESTER, (4R)-", "inchikey": "PVHUJELLJLJGLN-MRXNPFEDSA-N", "inchi": "InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3/t16-/m1/s1", "smiles": "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1"}, {"compound_id": 3243547, "pref_name": "PROPIONALDEHYDE PHENYLHYDRAZONE", "inchikey": "DRURZGNJHCCKHQ-CSKARUKUSA-N", "inchi": "InChI=1/C9H12N2/c1-2-8-10-11-9-6-4-3-5-7-9/h3-8,11H,2H2,1H3", "smiles": "N(=CCC)NC=1C=CC=CC1"}, {"compound_id": 3241149, "pref_name": "3,4-DIFLUOROBENZAMIDE", "inchikey": "CMWOHNIHUBDEAG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5F2NO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11)", "smiles": "O=C(N)C1=CC=C(F)C(F)=C1"}, {"compound_id": 3219255, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[[5-(AMINOCARBONYL)-2-METHYLPHENYL]AZO]-3-HYDROXY-N-PHENYL-", "inchikey": "YOGMQHMXNSEDLV-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20N4O3/c1-15-11-12-17(24(26)31)14-21(15)28-29-22-19-10-6-5-7-16(19)13-20(23(22)30)25(32)27-18-8-3-2-4-9-18/h2-14,30H,1H3,(H2,26,31)(H,27,32)", "smiles": "O=C(N)C1=CC=C(C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC=4C=CC=CC4)=C1)C"}, {"compound_id": 3252020, "pref_name": "1-[[4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-1-NAPHTHYL]AMINO]-3-BUTOXYPROPAN-2-OL", "inchikey": "MUTUMPWEUGWUMV-UHFFFAOYSA-N", "inchi": "InChI=1/C23H24BrN5O6/c1-2-3-10-35-14-16(30)13-25-20-8-9-21(18-7-5-4-6-17(18)20)26-27-23-19(24)11-15(28(31)32)12-22(23)29(33)34/h4-9,11-12,16,25,30H,2-3,10,13-14H2,1H3", "smiles": "O=[N+]([O-])C1=CC(Br)=C(N=NC2=CC=C(NCC(O)COCCCC)C=3C=CC=CC23)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3262428, "pref_name": "2,6-BIS((3-METHOXYPROPYL)AMINO)-4-METHYLNICOTINONITRILE", "inchikey": "PDHMWWBAQJNDIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N4O2/c1-12-10-14(17-6-4-8-20-2)19-15(13(12)11-16)18-7-5-9-21-3/h10H,4-9H2,1-3H3,(H2,17,18,19)", "smiles": "COCCCNc1cc(C)c(C#N)c(NCCCOC)n1"}, {"compound_id": 3261831, "pref_name": "2-METHYLPROPANAL", "inchikey": "AMIMRNSIRUDHCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3", "smiles": "CC(C)C=O"}, {"compound_id": 3427266, "pref_name": "8-{2-[4-(2,5-DIMETHYL-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-8-AZA-SPIRO[4.5]DECANE-7,9-DIONE ", "inchikey": "JBWGJAYPUVCZHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33N3O2/c1-18-5-6-19(2)20(15-18)25-12-9-24(10-13-25)11-14-26-21(27)16-23(17-22(26)28)7-3-4-8-23/h5-6,15H,3-4,7-14,16-17H2,1-2H3", "smiles": "Cc1ccc(C)c(c1)N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2"}, {"compound_id": 3241316, "pref_name": "5-CHLORO-2-[[1-(2-CHLOROPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONIC ACID", "inchikey": "NVZMMVHKEJYBEU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12Cl2N4O4S/c1-9-15(16(23)22(21-9)13-5-3-2-4-11(13)18)20-19-12-7-6-10(17)8-14(12)27(24,25)26/h2-8,15H,1H3,(H,24,25,26)", "smiles": "O=C1N(N=C(C)C1N=NC2=CC=C(Cl)C=C2S(=O)(=O)O)C=3C=CC=CC3Cl"}, {"compound_id": 3229713, "pref_name": "3-HYDROXY-6-METHYLFLAVONE", "inchikey": "KLGALCMPMFKGDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-10-7-8-13-12(9-10)14(17)15(18)16(19-13)11-5-3-2-4-6-11/h2-9,18H,1H3", "smiles": "Cc1ccc2c(c1)c(=O)c(c(c1ccccc1)o2)O"}, {"compound_id": 3221613, "pref_name": "PERFLUOROOCTYLSULFONYLPROPYLAMINOETHYL ACRYLATE", "inchikey": "CZDIKJOTAVHOTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F17NO4S/c1-3-5-34(6-7-38-8(35)4-2)39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h4H,2-3,5-7H2,1H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C=C)CC"}, {"compound_id": 3438257, "pref_name": "2-(N-4-PHENYLSULFONYL)-1,3,2-OXAZAPHOSPHORINANE-2-OXIDE", "inchikey": "JCORLTFUCRMOMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N3O4PS/c10-18(14,15)9-4-2-8(3-5-9)12-17(13)11-6-1-7-16-17/h2-5H,1,6-7H2,(H2,10,14,15)(H2,11,12,13)", "smiles": "NS(=O)(=O)c1ccc(NP2(=O)NCCCO2)cc1"}, {"compound_id": 3252579, "pref_name": "N-(BETA-(2-METHACRYLOXYACETAMIDO)ETHYL)ETHYLENE UREA", "inchikey": "BMMZGRLRFPSWKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O4/c1-8(2)10(16)18-7-9(15)12-3-5-14-6-4-13-11(14)17/h1,3-7H2,2H3,(H,12,15)(H,13,17)", "smiles": "CC(=C)C(=O)OCC(=O)NCCN1CCNC1=O"}, {"compound_id": 3222302, "pref_name": "4-(1,2-DIHYDROXY-1-METHYLETHYL)-1-METHYLCYCLOHEXANE-1,2-DIOL", "inchikey": "QEFNQQRVZDFDIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3", "smiles": "OCC(O)(C)C1CCC(O)(C)C(O)C1"}, {"compound_id": 2125345, "pref_name": "TACRINE HYDROCHLORIDE", "inchikey": "ZUFVXZVXEJHHBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2.ClH/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;/h1,3,5,7H,2,4,6,8H2,(H2,14,15);1H", "smiles": "Cl.Nc1c2c(nc3ccccc13)CCCC2"}, {"compound_id": 3441812, "pref_name": "2-CHLORO-N-(4-CHLORO-2-(2-(2,3-DIMETHOXYBENZYLIDENE)HYDRAZINECARBONYL)-6-METHYLPHENYL)NICOTINAMIDE", "inchikey": "AUIIUOKEGLWPEO-PPDIBHTLSA-N", "inchi": "InChI=1S/C23H20Cl2N4O4/c1-13-10-15(24)11-17(19(13)28-22(30)16-7-5-9-26-21(16)25)23(31)29-27-12-14-6-4-8-18(32-2)20(14)33-3/h4-12H,1-3H3,(H,28,30)(H,29,31)/b27-12-", "smiles": "COc1cccc(\\C=N/NC(=O)c2cc(Cl)cc(C)c2NC(=O)c3cccnc3Cl)c1OC"}, {"compound_id": 3446980, "pref_name": "2-[(2-CHLOROTHIAZOL-5-YL)METHYL]AMINO-4,6-DIMETHOXYPYRIMIDINE", "inchikey": "SVXPSUJMGHUOHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN4O2S/c1-16-7-3-8(17-2)15-10(14-7)13-5-6-4-12-9(11)18-6/h3-4H,5H2,1-2H3,(H,13,14,15)", "smiles": "COc1cc(OC)nc(NCc2cnc(Cl)s2)n1"}, {"compound_id": 3458778, "pref_name": "3-(4-BUTOXYPHENYL)-3-OXOPROPANAL O-METHYL OXIME", "inchikey": "PENFLBSVPHLXFF-XNTDXEJSSA-N", "inchi": "InChI=1S/C14H19NO3/c1-3-4-11-18-13-7-5-12(6-8-13)14(16)9-10-15-17-2/h5-8,10H,3-4,9,11H2,1-2H3/b15-10+", "smiles": "CCCCOc1ccc(cc1)C(=O)C\\C=N\\OC"}, {"compound_id": 3222768, "pref_name": "ETHANONE, 1-(3,3-DIMETHYLBICYCLO[2.2.1]HEPT-5-EN-2-YL)-", "inchikey": "SCWUMJVMCMYITJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-7(12)10-8-4-5-9(6-8)11(10,2)3/h4-5,8-10H,6H2,1-3H3", "smiles": "CC(=O)C1C2CC(C=C2)C1(C)C"}, {"compound_id": 3240798, "pref_name": "2-[4-(DIBENZO[B,F][1,4]THIAZEPIN-11-YL)PIPERAZIN-1-YL] ETHANOL", "inchikey": "OFLMIXVKBNAUIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3OS/c23-14-13-21-9-11-22(12-10-21)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20-19/h1-8,23H,9-14H2", "smiles": "OCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12"}, {"compound_id": 3223131, "pref_name": "1-ACETYLIMIDAZOLIDINETHIONE", "inchikey": "XGAVQYNYNMJURR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2OS/c1-4(8)7-3-2-6-5(7)9/h2-3H2,1H3,(H,6,9)", "smiles": "CC(=O)N1CCNC1=S"}, {"compound_id": 3448721, "pref_name": "TRANS-1,1'-(1,2-DITHIOLANE-3,5-DIYL)BIS(N,N-DIMETHYLMETHANAMINE)OXALATE", "inchikey": "DBYQNTBUJOBZTA-VTLYIQCISA-N", "inchi": "InChI=1S/C9H20N2S2.C2H2O4/c1-10(2)6-8-5-9(13-12-8)7-11(3)4;3-1(4)2(5)6/h8-9H,5-7H2,1-4H3;(H,3,4)(H,5,6)/t8-,9-;/m1./s1", "smiles": "CN(C)C[C@H]1C[C@H](CN(C)C)SS1.OC(=O)C(=O)O"}, {"compound_id": 3438459, "pref_name": "((1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL)3-(4-NITROPHENYL)ACRYLATE", "inchikey": "YOIBLKBXMDXFOJ-LIINSCGZSA-N", "inchi": "InChI=1S/C19H25NO4/c1-13(2)17-10-4-14(3)12-18(17)24-19(21)11-7-15-5-8-16(9-6-15)20(22)23/h5-9,11,13-14,17-18H,4,10,12H2,1-3H3/b11-7+/t14-,17+,18-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)\\C=C\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3245744, "pref_name": "2-FLUOROBIPHENYL", "inchikey": "KLECYOQFQXJYBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H", "smiles": "Fc1c(cccc1)c1ccccc1"}, {"compound_id": 2128442, "pref_name": "TEZACAFTOR", "inchikey": "MJUVRTYWUMPBTR-MRXNPFEDSA-N", "inchi": "InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1", "smiles": "CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO"}, {"compound_id": 3242266, "pref_name": "PHENOL, 4-BROMO-2-ETHYL-", "inchikey": "MAAADQMBQYSOOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9BrO/c1-2-6-5-7(9)3-4-8(6)10/h3-5,10H,2H2,1H3", "smiles": "CCc1c(O)ccc(Br)c1"}, {"compound_id": 3227202, "pref_name": "METHYL 4-(ACETYLAMINO)-5-IODO-2-METHOXYBENZOATE", "inchikey": "HBIIHFLPYDIZCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12INO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14)", "smiles": "COC(=O)c1cc(I)c(NC(C)=O)cc1OC"}, {"compound_id": 3433841, "pref_name": "TETRADECANAL", "inchikey": "UHUFTBALEZWWIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3", "smiles": "CCCCCCCCCCCCCC=O"}, {"compound_id": 3235434, "pref_name": "2-[[4-[(2,4-DINITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHANOL", "inchikey": "JJZVLVUELJRGGM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17N5O5/c1-2-19(9-10-22)13-5-3-12(4-6-13)17-18-15-8-7-14(20(23)24)11-16(15)21(25)26/h3-8,11,22H,2,9-10H2,1H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CCO)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3217117, "pref_name": "VERUSSURINE", "inchikey": "MHQPNCBMPCWYOY-BXFKSJAZSA-N", "smiles": "CCC(C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)OC(=O)C)O)O"}, {"compound_id": 3260377, "pref_name": "N-(2,2-DIMETHOXYETHYL)PHTHALIMIDE", "inchikey": "HDSDOJMUZFFCFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO4/c1-16-10(17-2)7-13-11(14)8-5-3-4-6-9(8)12(13)15/h3-6,10H,7H2,1-2H3", "smiles": "COC(CN1C(=O)c2c(cccc2)C1=O)OC"}, {"compound_id": 3230769, "pref_name": "LEVAMFETAMINE SULFATE", "inchikey": "PYHRZPFZZDCOPH-GGTCEIRZSA-N", "inchi": "InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m11./s1", "smiles": "OS(O)(=O)=O.C[C@@H](N)CC1=CC=CC=C1.C[C@@H](N)CC1=CC=CC=C1"}, {"compound_id": 3245260, "pref_name": "DESMETHYL THIOSILDENAFIL", "inchikey": "VMDTWBKYCKLNLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N6O3S2/c1-4-6-16-18-19(26(3)25-16)21(31)24-20(23-18)15-13-14(7-8-17(15)30-5-2)32(28,29)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,31)", "smiles": "CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCC)C"}, {"compound_id": 3200789, "pref_name": "4-TERT-BUTYLPHENOL", "inchikey": "QHPQWRBYOIRBIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3", "smiles": "CC(C)(C)C1=CC=C(C=C1)O"}, {"compound_id": 3247288, "pref_name": "1-(TERT-BUTYL)-8-METHYLNAPHTHALENE", "inchikey": "QRSHXEMAGJAHQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-11-7-5-8-12-9-6-10-13(14(11)12)15(2,3)4/h5-10H,1-4H3", "smiles": "Cc1cccc2c1c(ccc2)C(C)(C)C"}, {"compound_id": 3248996, "pref_name": "[5-ETHENYL-1-AZABICYCLO[2.2.2]OCTAN-2-YL](6-METHOXYQUINOLIN-4-YL)METHANOL", "inchikey": "LOUPRKONTZGTKE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3", "smiles": "COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1"}, {"compound_id": 3247109, "pref_name": "FENCHONE METABO1", "inchikey": "HUCDGRHTEUBMQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-9-4-3-7(5-9)10(2,6-11)8(9)12/h7,11H,3-6H2,1-2H3", "smiles": "CC12CCC(C1)C(C)(CO)C2=O"}, {"compound_id": 3429656, "pref_name": "THIOBENCARB", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3", "smiles": "CCN(CC)C(=O)SCc1ccc(Cl)cc1"}, {"compound_id": 3455723, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[2-CHLORO-4-(3,3-DICHLORO-2-PROPENYLOXY)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "HUQXHRDKZUMWAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl3IN2O5S/c1-22(2,12-34(3,31)32)28-21(30)19-14(5-4-6-16(19)26)20(29)27-17-8-7-13(11-15(17)23)33-10-9-18(24)25/h4-9,11H,10,12H2,1-3H3,(H,27,29)(H,28,30)", "smiles": "CC(C)(CS(=O)(=O)C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2Cl"}, {"compound_id": 3223507, "pref_name": "2,2-BIS(METHYLTHIO)PROPANE", "inchikey": "BBYNYNMPOUQKKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12S2/c1-5(2,6-3)7-4/h1-4H3", "smiles": "CSC(C)(C)SC"}, {"compound_id": 3222147, "pref_name": "[1,2,3,5(OR 1,2,3,6)-TETRAHYDRO-3-HYDROXY-1-METHYL-5(OR 6)-OXO-6H(OR 5H)-INDOL-6(OR 5)-AL] SEMICARBAZONE", "inchikey": "VNAUNOBTCVQULW-OUKQBFOZSA-N", "inchi": "InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-8(15)6(3-7(5)14)12-13-10(11)17/h2-3,6,9,16H,4H2,1H3,(H2,11,17)/b13-12+", "smiles": "CN1CC(O)C2=CC(=O)/C(C=C12)=N/NC(N)=O"}, {"compound_id": 3450330, "pref_name": "N-(BIPHENYL-2-YL)-3-CHLORO-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "RZUQZRPVAFBANO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O/c1-21-11-14(16(18)20-21)17(22)19-15-10-6-5-9-13(15)12-7-3-2-4-8-12/h2-11H,1H3,(H,19,22)", "smiles": "Cn1cc(C(=O)Nc2ccccc2c3ccccc3)c(Cl)n1"}, {"compound_id": 3203395, "pref_name": "COUMACHLOR", "inchikey": "DEKWZWCFHUABHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3", "smiles": "Clc1ccc(cc1)C(C=2C(=O)c3c(OC=2O)cccc3)CC(=O)C"}, {"compound_id": 3237402, "pref_name": "HEPTAMETHYLPHENYLCYCLOTETRASILOXANE", "inchikey": "NSLNFHKUIKHPGY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O4Si4/c1-18(2)14-19(3,4)16-21(7,17-20(5,6)15-18)13-11-9-8-10-12-13/h8-12H,1-7H3", "smiles": "O1[Si](O[Si](O[Si](O[Si]1(C)C)(C)C)(C)C)(C=2C=CC=CC2)C"}, {"compound_id": 3236547, "pref_name": "CHLORMEPHOS", "inchikey": "QGTYWWGEWOBMAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3", "smiles": "CCOP(=S)(OCC)SCCl"}, {"compound_id": 3240453, "pref_name": "3-METHYL-2-(3-METHYLBUT-2-ENYL)BUTANE-1,3-DIOL", "inchikey": "QMOAXOFWWFUAKB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-8(2)5-6-9(7-11)10(3,4)12/h5,9,11-12H,6-7H2,1-4H3", "smiles": "OCC(CC=C(C)C)C(O)(C)C"}, {"compound_id": 3231736, "pref_name": "TETRIDAMINE", "inchikey": "NKDJNEGDJVXHKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3/c1-10-9-7-5-3-4-6-8(7)11-12(9)2/h10H,3-6H2,1-2H3", "smiles": "CNc1c2CCCCc2nn1C"}, {"compound_id": 3257761, "pref_name": "1H-CYCLOPENTA[1,3]CYCLOPROPA[1,2]BENZENE, OCTAHYDRO-7-METHYL-3-METHYLENE-4-(1-METHYLETHYL)-, (3AS,3BR,4S,7R,7AR)-", "inchikey": "FSRZGYRCMPZNJF-KHMAMNHCSA-N", "inchi": "InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)[C@@]23CCC(=C)[C@@H]2[C@@H]13"}, {"compound_id": 3431726, "pref_name": "N-((2,2-DIPHENYL-1,3-DIOXOLAN-4-YL)METHYL)-N-METHYL-2-PHENOXYETHANAMINIUM", "inchikey": "MYMXZYVALFYXSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27NO3/c1-26(17-18-27-23-15-9-4-10-16-23)19-24-20-28-25(29-24,21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-16,24H,17-20H2,1H3", "smiles": "CN(CCOc1ccccc1)CC2COC(O2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3199833, "pref_name": "2-METHYL-6-METHYLENEOCTA-2,7-DIEN-4-OL", "inchikey": "NHMKYUHMPXBMFI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3", "smiles": "OC(C=C(C)C)CC(=C)C=C"}, {"compound_id": 3457382, "pref_name": "(S)-2-(1-HYDROXY-BUT-2-YLAMINO)-6-[4-(2-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "PBTNYNHOVGFGNO-KRWDZBQOSA-N", "inchi": "InChI=1S/C22H26N8O/c1-4-6-17(31)27-22-28-20(18-21(29-22)30(13-25-18)14(2)3)26-16-9-7-15(8-10-16)19-23-11-5-12-24-19/h5,7-14,17,31H,4,6H2,1-3H3,(H2,26,27,28,29)/t17-/m0/s1", "smiles": "CCC[C@H](O)Nc1nc(Nc2ccc(cc2)c3ncccn3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3257167, "pref_name": "5-[[4-CHLORO-6-[(O-TOLYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "RGYRTBCWFPJLQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H20ClN7O10S3/c1-13-6-2-3-7-16(13)28-25-30-24(27)31-26(32-25)29-18-12-15(45(36,37)38)10-14-11-20(47(42,43)44)22(23(35)21(14)18)34-33-17-8-4-5-9-19(17)46(39,40)41/h2-12,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32)", "smiles": "Clc5nc(Nc2cc(cc3cc(c(N=Nc1ccccc1S(O)(=O)=O)c(O)c23)S(O)(=O)=O)S(O)(=O)=O)nc(Nc4ccccc4C)n5"}, {"compound_id": 3197461, "pref_name": "1,4-DIHYDROXY-2-((2-HYDROXYETHYL)THIO)ANTHRAQUINONE", "inchikey": "MEPIQIDDESKQAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5S/c17-5-6-22-11-7-10(18)12-13(16(11)21)15(20)9-4-2-1-3-8(9)14(12)19/h1-4,7,17-18,21H,5-6H2", "smiles": "OCCSc1cc(O)c2C(=O)c3c(cccc3)C(=O)c2c1O"}, {"compound_id": 3237079, "pref_name": "N,N-DIETHYL-2,5-DIETHOXYANILINE", "inchikey": "XXJMDOIBGIZHNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23NO2/c1-5-15(6-2)13-11-12(16-7-3)9-10-14(13)17-8-4/h9-11H,5-8H2,1-4H3", "smiles": "CCOc1ccc(OCC)c(c1)N(CC)CC"}, {"compound_id": 3449242, "pref_name": "4-ACETOXY-6-FLUORO-3-METHYL-2-NONYLQUINOLINE", "inchikey": "YIEARNRJNRMRIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28FNO2/c1-4-5-6-7-8-9-10-11-19-15(2)21(25-16(3)24)18-14-17(22)12-13-20(18)23-19/h12-14H,4-11H2,1-3H3", "smiles": "CCCCCCCCCc1nc2ccc(F)cc2c(OC(=O)C)c1C"}, {"compound_id": 3432013, "pref_name": "N-(FURAN-2-YL-METHYL)-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE ", "inchikey": "RVWAKGRFWFNZQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N5O/c1-2-5-12(6-3-1)21-16-14(10-20-21)15(18-11-19-16)17-9-13-7-4-8-22-13/h1-8,10-11H,9H2,(H,17,18,19)", "smiles": "C(Nc1ncnc2c1cnn2c3ccccc3)c4occc4"}, {"compound_id": 3441134, "pref_name": "N-((BENZYLOXYCARBONYL)(4-(TRIFLUOROMETHYL)PHENYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "VPWUFVMKCQTUHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15F5N2O4/c24-17-7-4-8-18(25)19(17)20(31)29-21(32)30(16-11-9-15(10-12-16)23(26,27)28)22(33)34-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,29,31,32)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(C(=O)OCc2ccccc2)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3251446, "pref_name": "1,2,3-PROPANETRIYL TRIS(BROMOACETATE)", "inchikey": "CJUOWAWICLNGCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Br3O6/c10-1-7(13)16-4-6(18-9(15)3-12)5-17-8(14)2-11/h6H,1-5H2", "smiles": "BrCC(=O)OCC(COC(=O)CBr)OC(=O)CBr"}, {"compound_id": 2127243, "pref_name": "LORMETAZEPAM", "inchikey": "FJIKWRGCXUCUIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3", "smiles": "CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21"}, {"compound_id": 3448817, "pref_name": "2-[1-(4-FUOROBENZYL)-1H-BENZIMIDAZOL-2-YL]-5-PROPYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "DTPVHMHAUUKWDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17FN4OS/c1-2-11-26-19-23-22-18(25-19)17-21-15-5-3-4-6-16(15)24(17)12-13-7-9-14(20)10-8-13/h3-10H,2,11-12H2,1H3", "smiles": "CCCSc1oc(nn1)c2nc3ccccc3n2Cc4ccc(F)cc4"}, {"compound_id": 3245093, "pref_name": "3-ALLYL(DIHYDRO)FURAN-2,5-DIONE", "inchikey": "WUMMIJWEUDHZCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-2-3-5-4-6(8)10-7(5)9/h2,5H,1,3-4H2", "smiles": "C=CCC1CC(=O)OC1=O"}, {"compound_id": 3212194, "pref_name": "E-4-UNDECENAL", "inchikey": "QGNDNDFXCNBMKI-BQYQJAHWSA-N", "inchi": "InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-8,11H,2-6,9-10H2,1H3/b8-7+", "smiles": "CCCCCC/C=C/CCC=O"}, {"compound_id": 3214050, "pref_name": "3-[CHLORO({[2-HYDROXY-3-(PIPERIDIN-1-YL)PROPOXY]IMINO})METHYL]PYRIDIN-1-IUM-1-OLATE", "inchikey": "SGEIEGAXKLMUIZ-CYBMUJFWSA-N", "inchi": "InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/t13-/m1/s1", "smiles": "[O-][n+]1cccc(C(Cl)=NOC[C@H](O)CN2CCCCC2)c1"}, {"compound_id": 3208030, "pref_name": "[D\u2010ASP3,SER7]MC\u2010HTYR", "inchikey": "OAOGBTSKBZVXOB-FQYRTJBPSA-N", "inchi": "InChI=1S/C51H72N10O14/c1-28(24-29(2)41(75-5)25-33-10-7-6-8-11-33)13-19-35-30(3)44(66)60-38(49(71)72)21-22-42(64)57-40(27-62)48(70)55-31(4)45(67)59-37(20-16-32-14-17-34(63)18-15-32)47(69)61-39(50(73)74)26-43(65)56-36(46(68)58-35)12-9-23-54-51(52)53/h6-8,10-11,13-15,17-19,24,29-31,35-41,62-63H,9,12,16,20-23,25-27H2,1-5H3,(H,55,70)(H,56,65)(H,57,64)(H,58,68)(H,59,67)(H,60,66)(H,61,69)(H,71,72)(H,73,74)(H4,52,53,54)/b19-13+,28-24+/t29-,30-,31+,35-,36-,37-,38+,39+,40-,41-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3460344, "pref_name": "ETHYL 2-(6-CARBAMOYL-5-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDIN-2-YLTHIO)ACETATE", "inchikey": "PNBLDGPNHHFFGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O4S2/c1-3-25-12(22)9-26-18-20-16-13(10(2)14(27-16)15(19)23)17(24)21(18)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H2,19,23)", "smiles": "CCOC(=O)CSC1=Nc2sc(C(=O)N)c(C)c2C(=O)N1c3ccccc3"}, {"compound_id": 3443663, "pref_name": "4-((3-AMINO-5-OXO-1-PHENYL-1H-PYRAZOL-4-YLIDENE)METHYLAMINO)-N-(QUINOXALIN-2-YL)-BENZENESULFONAMIDE", "inchikey": "QWWUHUJWYQJUOL-XMHGGMMESA-N", "inchi": "InChI=1S/C24H19N7O3S/c25-23-19(24(32)31(29-23)17-6-2-1-3-7-17)14-26-16-10-12-18(13-11-16)35(33,34)30-22-15-27-20-8-4-5-9-21(20)28-22/h1-15,26H,(H2,25,29)(H,28,30)/b19-14+", "smiles": "NC1=NN(C(=O)/C/1=C/Nc2ccc(cc2)S(=O)(=O)Nc3cnc4ccccc4n3)c5ccccc5"}, {"compound_id": 3245559, "pref_name": "ISOBUTYRYLGLYCINE", "inchikey": "DCICDMMXFIELDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)", "smiles": "CC(C)C(=O)NCC(=O)O"}, {"compound_id": 3194426, "pref_name": "SODIUM 1,4-BIS(TRIMETHYLHEXYL) SULPHONATOSUCCINATE", "inchikey": "OKDUCDYDOORLLB-UHFFFAOYSA-M", "inchi": "InChI=1/C22H42O7S.Na/c1-9-11-13-16(3)21(5,6)28-19(23)15-18(30(25,26)27)20(24)29-22(7,8)17(4)14-12-10-2;/h16-18H,9-15H2,1-8H3,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=C(OC(C)(C)C(C)CCCC)CC(C(=O)OC(C)(C)C(C)CCCC)S(=O)(=O)[O-]"}, {"compound_id": 3220599, "pref_name": "METHYLSELENO-L-CYSTEIN", "inchikey": "XDSSPSLGNGIIHP-VKHMYHEASA-N", "inchi": "InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1", "smiles": "C[Se]CC(C(=O)O)N"}, {"compound_id": 3458412, "pref_name": "1-((1H-INDAZOL-5-YL)METHYL)-6-BENZYL-5-HYDROXY-4-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "CAYCFGZWKLCWDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4O2/c32-26-24(14-11-19-7-3-1-4-8-19)29-27(33)31(25(26)16-20-9-5-2-6-10-20)18-21-12-13-23-22(15-21)17-28-30-23/h1-10,12-13,15,17,24-26,32H,11,14,16,18H2,(H,28,30)(H,29,33)", "smiles": "OC1C(CCc2ccccc2)NC(=O)N(Cc3ccc4[nH]ncc4c3)C1Cc5ccccc5"}, {"compound_id": 3437477, "pref_name": "4-[4-[4-(4-METHOXY-PHENYL)-PIPERAZIN-1-YL]-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZINE-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "GHHILZJRPUFZMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24F3N9O2/c1-43-22-10-8-21(9-11-22)41-12-14-42(15-13-41)28-38-27(37-20-7-6-19(17-34)24(16-20)30(31,32)33)39-29(40-28)44-26-23-4-2-3-5-25(23)35-18-36-26/h2-11,16,18H,12-15H2,1H3,(H,37,38,39,40)", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3nc(Nc4ccc(C#N)c(c4)C(F)(F)F)nc(Oc5ncnc6ccccc56)n3"}, {"compound_id": 3452369, "pref_name": "4-(3,4-DIMETHOXYBENZYLIDENEAMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "MCDIQABCIHQPPX-JAIQZWGSSA-N", "inchi": "InChI=1S/C19H15NO4/c1-23-17-8-7-12(9-18(17)24-2)11-20-15-10-16(21)19(22)14-6-4-3-5-13(14)15/h3-11H,1-2H3/b20-11-", "smiles": "COc1ccc(\\C=N/C2=CC(=O)C(=O)c3ccccc23)cc1OC"}, {"compound_id": 3452108, "pref_name": "1-{[1-BENZYL-3-(4-METHYLPHENYL)-1H-PYRAZOL-5-YL]-CARBONYL}-4-(2,3,4-TRIMETHOXYBENZYL)PIPERAZINE", "inchikey": "NZZNDIKAUCWKMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H36N4O4/c1-23-10-12-25(13-11-23)27-20-28(36(33-27)21-24-8-6-5-7-9-24)32(37)35-18-16-34(17-19-35)22-26-14-15-29(38-2)31(40-4)30(26)39-3/h5-15,20H,16-19,21-22H2,1-4H3", "smiles": "COc1ccc(CN2CCN(CC2)C(=O)c3cc(nn3Cc4ccccc4)c5ccc(C)cc5)c(OC)c1OC"}, {"compound_id": 3237418, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-DIHYDROXY-4,8-BIS[(4-METHYLPHENYL)AMINO]-", "inchikey": "USXUIUWGIGFKRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N2O4/c1-15-3-7-17(8-4-15)29-19-11-13-21(31)25-23(19)27(33)26-22(32)14-12-20(24(26)28(25)34)30-18-9-5-16(2)6-10-18/h3-14,29-32H,1-2H3", "smiles": "Cc1ccc(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(Nc4ccc(C)cc4)c2C3=O)cc1"}, {"compound_id": 3212579, "pref_name": "3-(4-FLUOROPHENYL)INDAN-1-OL", "inchikey": "UGJGBFDLCVVAQK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H13FO/c16-11-7-5-10(6-8-11)14-9-15(17)13-4-2-1-3-12(13)14/h1-8,14-15,17H,9H2", "smiles": "FC1=CC=C(C=C1)C2C=3C=CC=CC3C(O)C2"}, {"compound_id": 3436289, "pref_name": "6-PHENYL-2-[3-(PHENYL-PIPERZIN-1-YL)-PROPYL]-4-PYRIDIN-2-YLMETHYL-2H-PYRIDAZIN-3-ONE", "inchikey": "MHRDRISOUSDOLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H31N5O/c35-29-25(22-26-12-7-8-15-30-26)23-28(24-10-3-1-4-11-24)31-34(29)17-9-16-32-18-20-33(21-19-32)27-13-5-2-6-14-27/h1-8,10-15,23H,9,16-22H2", "smiles": "O=C1N(CCCN2CCN(CC2)c3ccccc3)N=C(C=C1Cc4ccccn4)c5ccccc5"}, {"compound_id": 3447519, "pref_name": "RAC-1-(2-(2,4-DICHLOROPHENYL)-3-(NAPHTHALEN-2-YLMETHOXY)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "SXCYTHAYFJSRTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19Cl2N3O/c23-20-7-8-21(22(24)10-20)19(11-27-15-25-14-26-27)13-28-12-16-5-6-17-3-1-2-4-18(17)9-16/h1-10,14-15,19H,11-13H2", "smiles": "Clc1ccc(C(COCc2ccc3ccccc3c2)Cn4cncn4)c(Cl)c1"}, {"compound_id": 3222624, "pref_name": "2-THIO-6-AZATHYMINE", "inchikey": "NKOPQOSBROLOFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)", "smiles": "Cc1n[nH]c(=S)[nH]c1=O"}, {"compound_id": 3440152, "pref_name": "2,2'-(ETHANE-1,2-DIYLBIS(AZAN-1-YL-1-YLIDENE))BIS(METHAN-1-YL-1-YLIDENE)BIS(4-BROMOPHENOL)", "inchikey": "DBVLIZGESZLWBW-LQGKIZFRSA-N", "inchi": "InChI=1S/C16H14Br2N2O2/c17-13-1-3-15(21)11(7-13)9-19-5-6-20-10-12-8-14(18)2-4-16(12)22/h1-4,7-10,21-22H,5-6H2/b19-9+,20-10+", "smiles": "Oc1ccc(Br)cc1\\C=N\\CC\\N=C\\c2cc(Br)ccc2O"}, {"compound_id": 3439546, "pref_name": "DIBENZYL 4-(5-CHLORO-1H-IMIDAZOL-4-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE ", "inchikey": "MJDKJNFUTZEALH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24ClN3O4/c1-16-20(25(31)33-13-18-9-5-3-6-10-18)22(23-24(27)29-15-28-23)21(17(2)30-16)26(32)34-14-19-11-7-4-8-12-19/h3-12,15,22,30H,13-14H2,1-2H3,(H,28,29)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)OCc2ccccc2)c3nc[nH]c3Cl)C(=O)OCc4ccccc4"}, {"compound_id": 3428566, "pref_name": "BIOCHANIN", "inchikey": "WUADCCWRTIWANL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3", "smiles": "COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O"}, {"compound_id": 3224727, "pref_name": "ILIPARCIL", "inchikey": "AJPYMAXBUCUFLQ-MSQAHXEGSA-N", "inchi": "InChI=1S/C16H18O6S/c1-2-8-5-13(18)22-12-6-9(3-4-10(8)12)21-16-15(20)14(19)11(17)7-23-16/h3-6,11,14-17,19-20H,2,7H2,1H3/t11-,14+,15-,16-/m1/s1", "smiles": "CCC1=CC(=O)Oc2cc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12"}, {"compound_id": 3204080, "pref_name": "KALMITOXIN VI", "inchikey": "RHDHLQKXFJOPEK-GVTFTIFXSA-N", "inchi": "InChI=1S/C24H38O10/c1-10(25)33-18-12-7-8-13-22(6,31)15-14(27)16(28)20(3,4)24(15,32)17(29)19(34-11(2)26)23(13,18)9-21(12,5)30/h12-19,27-32H,7-9H2,1-6H3/t12-,13+,14-,15+,16+,17-,18-,19-,21-,22-,23-,24+/m1/s1", "smiles": "CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)[C@@H]([C@H]([C@]4([C@H]([C@]3(C)O)[C@H]([C@@H](C4(C)C)O)O)O)O)OC(=O)C"}, {"compound_id": 3241939, "pref_name": "6-(2-DIETHYLAMINOETHYLAMINO)-2,4,9-(TRIMETHYL)THIOCHROMENO(2,3-B)PYRIDIN-5-ONE", "inchikey": "CYJKCTSECWDKKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3OS/c1-6-24(7-2)11-10-22-16-9-8-13(3)20-18(16)19(25)17-14(4)12-15(5)23-21(17)26-20/h8-9,12,22H,6-7,10-11H2,1-5H3", "smiles": "CCN(CC)CCNc1ccc(C)c2c1c(=O)c1c(C)cc(C)nc1s2"}, {"compound_id": 3257130, "pref_name": "ALLOCLAMIDE", "inchikey": "UHWFVIPXDFZTFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN2O2/c1-4-11-21-15-12-13(17)7-8-14(15)16(20)18-9-10-19(5-2)6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,18,20)", "smiles": "[H+].[Cl-].CCN(CC)CCNC(=O)c1ccc(Cl)cc1OCC=C"}, {"compound_id": 3249314, "pref_name": "6-METHYL-2-[4-[[2-OXO-1-[(PHENYLAMINO)CARBONYL]PROPYL]AZO]PHENYL]BENZOTHIAZOLESULPHONIC ACID", "inchikey": "CREIBZAGQFNQDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H22N4O5S2/c1-15-8-13-20-21(14-15)34-24(26-20,35(31,32)33)17-9-11-19(12-10-17)27-28-22(16(2)29)23(30)25-18-6-4-3-5-7-18/h3-14,22,26H,1-2H3,(H,25,30)(H,31,32,33)", "smiles": "O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(C=C2)C3(SC4=CC(=CC=C4N3)C)S(=O)(=O)O)C(=O)C"}, {"compound_id": 3455648, "pref_name": "5-(2,6-DIFLUOROPHENYL)-2-(2-FLUORO-4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "ZVYQTPNEDDOKOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H6F6N2O2S/c16-8-2-1-3-9(17)12(8)13-22-14(24)23(26-13)11-5-4-7(6-10(11)18)25-15(19,20)21/h1-6H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3ccc(OC(F)(F)F)cc3F"}, {"compound_id": 3234073, "pref_name": "1,2-DIHYDRO-1-PHENYL-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "OJTPBFMSYXRIJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3S/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)", "smiles": "S=c1[nH]n(cn1)c1ccccc1"}, {"compound_id": 3454501, "pref_name": "METHYL METHOXY(2-((3,4,8-TRIMETHYL-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)CARBAMATE", "inchikey": "RSTMKZZZWMHSPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO6/c1-13-14(2)21(24)29-20-15(3)19(11-10-17(13)20)28-12-16-8-6-7-9-18(16)23(27-5)22(25)26-4/h6-11H,12H2,1-5H3", "smiles": "CON(C(=O)OC)c1ccccc1COc2ccc3C(=C(C)C(=O)Oc3c2C)C"}, {"compound_id": 3220612, "pref_name": "D-RIBOSE 5-(DIHYDROGEN PHOSPHATE)", "inchikey": "PPQRONHOSHZGFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)", "smiles": "O=CC(O)C(O)C(O)COP(=O)(O)O"}, {"compound_id": 3236594, "pref_name": "2-CHLORO-6-CYCLOHEXYL-4-NITROPHENOL", "inchikey": "HOVSIVIXNWEURQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClNO3/c13-11-7-9(14(16)17)6-10(12(11)15)8-4-2-1-3-5-8/h6-8,15H,1-5H2", "smiles": "Oc1c(Cl)cc(cc1C1CCCCC1)[N+](=O)[O-]"}, {"compound_id": 3242655, "pref_name": "(8A,9R)-9-CHLORO-6'-METHOXYCINCHONAN", "inchikey": "KQRKDUSVAAFOOA-WZBLMQSHSA-N", "inchi": "InChI=1/C20H23ClN2O/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20H,1,7,9-10,12H2,2H3", "smiles": "ClC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4"}, {"compound_id": 2126222, "pref_name": "CFI-400945", "inchikey": "DADASRPKWOGKCU-FVTQAUBDSA-N", "inchi": "InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/m0/s1", "smiles": "COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2"}, {"compound_id": 3259694, "pref_name": "2-AMINOINDAN-1-OL", "inchikey": "HRWCWYGWEVVDLT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5,10H2", "smiles": "OC1C=2C=CC=CC2CC1N"}, {"compound_id": 3255466, "pref_name": "TETRAKIS(1-METHYLETHYL) ETHYLIDENEBISPHOSPHONATE", "inchikey": "OXOGLFBPOCMQCA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H32O6P2/c1-10(2)17-21(15,18-11(3)4)14(9)22(16,19-12(5)6)20-13(7)8/h10-14H,1-9H3", "smiles": "O=P(OC(C)C)(OC(C)C)C(C)P(=O)(OC(C)C)OC(C)C"}, {"compound_id": 3199584, "pref_name": "1,3,5-TRIBROMO-2-[(2-METHYLALLYL)OXY]BENZENE", "inchikey": "FEQUNVGZLNZWBK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9Br3O/c1-6(2)5-14-10-8(12)3-7(11)4-9(10)13/h3-4H,1,5H2,2H3", "smiles": "BrC=1C=C(Br)C(OCC(=C)C)=C(Br)C1"}, {"compound_id": 3249703, "pref_name": "BISMUTH, DICHLOROTRIPHENYL-", "inchikey": "QWMMHFXTVYRMTO-UHFFFAOYSA-L", "inchi": "InChI=1S/3C6H5.Bi.2ClH/c3*1-2-4-6-5-3-1;;;/h3*1-5H;;2*1H/q;;;+2;;/p-2", "smiles": "[Cl]|[Bi](|[Cl])(c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3258517, "pref_name": "1,3,5-TRIAZINE, HEXAHYDRO-1,3,5-TRIPROPYL-", "inchikey": "DPHBVWJGMBYPMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27N3/c1-4-7-13-10-14(8-5-2)12-15(11-13)9-6-3/h4-12H2,1-3H3", "smiles": "CCCN1CN(CCC)CN(CCC)C1"}, {"compound_id": 3249269, "pref_name": "DIMETHYLOLDIHYDROXYETHYLENEUREA", "inchikey": "ZEYUSQVGRCPBPG-UHFFFAOYNA-N", "inchi": "InChI=1S/C5H10N2O5/c8-1-6-3(10)4(11)7(2-9)5(6)12/h3-4,8-11H,1-2H2/t3-,4-/m0/s1", "smiles": "OCN1C(O)C(O)N(CO)C1=O"}, {"compound_id": 3218982, "pref_name": "SILVETERPINOLENE", "inchikey": "BXZMJUJBUSHRMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h7H,4-6H2,1-3H3", "smiles": "CC(C)=C1CCCC(C)=C1"}, {"compound_id": 3220997, "pref_name": "OCTANOIC ACID, 2-PROPENYL ESTER", "inchikey": "PZGMUSDNQDCNAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3", "smiles": "CCCCCCCC(=O)OCC=C"}, {"compound_id": 3431986, "pref_name": "2-(4-CHLOROPHENYL)-5-(3-(4-CHLOROPHENYL)-5-METHYL-4,5-DIHYDROISOXAZOL-5-YL)-1,3,4-OXADIAZOLE ", "inchikey": "UVOYRFKEVUCXIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl2N3O2/c1-18(10-15(23-25-18)11-2-6-13(19)7-3-11)17-22-21-16(24-17)12-4-8-14(20)9-5-12/h2-9H,10H2,1H3", "smiles": "CC1(CC(=NO1)c2ccc(Cl)cc2)c3oc(nn3)c4ccc(Cl)cc4"}, {"compound_id": 3203223, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-(PENTYLOXY)-", "inchikey": "RDISTOCQRJJICR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO/c1-2-3-4-13-20-18-11-9-17(10-12-18)16-7-5-15(14-19)6-8-16/h5-12H,2-4,13H2,1H3", "smiles": "CCCCCOc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3446468, "pref_name": "2-(3,5-DIFLUORO-2'-METHYLBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "KAKCEWONTWMNAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14F2N2O2/c1-11-5-2-3-6-13(11)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)7-4-8-22-18/h2-10H,1H3,(H,22,23)(H,24,25)", "smiles": "Cc1ccccc1c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2"}, {"compound_id": 3449832, "pref_name": "(R)-1-(4-TERT-BUTYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "JXBGBRTYYLVLAN-CQSZACIVSA-N", "inchi": "InChI=1S/C19H24N2O/c1-14(15-8-6-5-7-9-15)20-18(22)21-17-12-10-16(11-13-17)19(2,3)4/h5-14H,1-4H3,(H2,20,21,22)/t14-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccc(cc1)C(C)(C)C)c2ccccc2"}, {"compound_id": 3198695, "pref_name": "METHYL 4-(1,1,2,2-TETRAFLUOROETHOXY)BENZOATE", "inchikey": "XBSLEPDQBBJDSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8F4O3/c1-16-8(15)6-2-4-7(5-3-6)17-10(13,14)9(11)12/h2-5,9H,1H3", "smiles": "COC(=O)c1ccc(OC(F)(F)C(F)F)cc1"}, {"compound_id": 3240257, "pref_name": "GLYCINE, N-ETHYL-N-[(UNDECAFLUOROPENTYL)SULFONYL]-, ETHYL ESTER", "inchikey": "YEORWLLYWQFDEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12F11NO4S/c1-3-23(5-6(24)27-4-2)28(25,26)11(21,22)9(16,17)7(12,13)8(14,15)10(18,19)20/h3-5H2,1-2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)OCC)C"}, {"compound_id": 3230852, "pref_name": "2-METHYLPENTYL ACRYLATE", "inchikey": "SEDMFAYCVMLBFB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-4-6-8(3)7-11-9(10)5-2/h5,8H,2,4,6-7H2,1,3H3", "smiles": "O=C(OCC(C)CCC)C=C"}, {"compound_id": 3434687, "pref_name": "N-(1-((TETRAHYDROFURAN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE ", "inchikey": "CZFYGUKMSVUSPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N4O3/c13-12(14)10-8-9-2-3-11(8)5-7-1-4-15-6-7/h7H,1-6H2,(H,9,10)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1CC2CCOC2"}, {"compound_id": 3237520, "pref_name": "1,2-EPOXY-3-METHYLBUTANE", "inchikey": "REYZXWIIUPKFTI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O/c1-4(2)5-3-6-5/h4-5H,3H2,1-2H3", "smiles": "O1CC1C(C)C"}, {"compound_id": 3235559, "pref_name": "HEPTANE, 1,7-DIBROMO-", "inchikey": "LVWSZGCVEZRFBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14Br2/c8-6-4-2-1-3-5-7-9/h1-7H2", "smiles": "BrCCCCCCCBr"}, {"compound_id": 3447185, "pref_name": "2-METHYL-4-(4-METHYLBENZYLAMINO)-6-TRIFLUOROMETHYL-1, 3, 5-TRIAZINE ", "inchikey": "CZDBEGMWKHRLRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13F3N4/c1-8-3-5-10(6-4-8)7-17-12-19-9(2)18-11(20-12)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18,19,20)", "smiles": "Cc1ccc(CNc2nc(C)nc(n2)C(F)(F)F)cc1"}, {"compound_id": 3443609, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(2,5-DIMETHYLPHENYL)AMIDE", "inchikey": "HXRYHNMTKBQZKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O4/c1-13-5-6-14(2)18(10-13)25-23(30)17-12-26(8-9-27)21-15-4-3-7-24-20(15)19(28)11-16(21)22(17)29/h3-7,10-12,27-28H,8-9H2,1-2H3,(H,25,30)", "smiles": "Cc1ccc(C)c(NC(=O)C2=CN(CCO)c3c(cc(O)c4ncccc34)C2=O)c1"}, {"compound_id": 3206739, "pref_name": "3,3'-DICHLOROBENZIDINE DIHYDROCHLORIDE", "inchikey": "BXAONUZFBUNTQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Cl2N2.2ClH/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;;/h1-6H,15-16H2;2*1H", "smiles": "Cl.Cl.Nc1ccc(cc1Cl)-c1ccc(N)c(Cl)c1"}, {"compound_id": 3220981, "pref_name": "ETHYL 1,3-DIOXO-2,3-DIHYDRO-1H-INDENE-2-CARBOXYLATE", "inchikey": "PVCYZWDBTRWGCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O4/c1-2-16-12(15)9-10(13)7-5-3-4-6-8(7)11(9)14/h3-6,9H,2H2,1H3", "smiles": "[Na+].CCOC(=O)[C-]1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3254775, "pref_name": "1,2-HEXADECANEDIOL", "inchikey": "BTOOAFQCTJZDRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h16-18H,2-15H2,1H3", "smiles": "CCCCCCCCCCCCCCC(O)CO"}, {"compound_id": 3457658, "pref_name": "5-(4-(BENZYLOXY)PHENYL)-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "ZFMDFMIYNQCRIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4OS/c23-22(28)26-21(14-20(25-26)19-8-4-5-13-24-19)17-9-11-18(12-10-17)27-15-16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H2,23,28)", "smiles": "NC(=S)N1N=C(CC1c2ccc(OCc3ccccc3)cc2)c4ccccn4"}, {"compound_id": 3243699, "pref_name": "4,5,6,7-TETRACHLORO-3,3-BIS(1-ETHYL-2-METHYL-1H-INDOL-3-YL)PHTHALIDE", "inchikey": "SMKHTHNACHYZIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24Cl4N2O2/c1-5-35-15(3)22(17-11-7-9-13-19(17)35)30(23-16(4)36(6-2)20-14-10-8-12-18(20)23)24-21(29(37)38-30)25(31)27(33)28(34)26(24)32/h7-14H,5-6H2,1-4H3", "smiles": "CCn1c(C)c(c2c1cccc2)C1(OC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl)c1c(C)n(CC)c2c1cccc2"}, {"compound_id": 3259911, "pref_name": "2-PENTANONE", "inchikey": "XNLICIUVMPYHGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3", "smiles": "CCCC(C)=O"}, {"compound_id": 3233328, "pref_name": "N-(1H-TETRAZOL-5-YL)PHTHALIMIDE", "inchikey": "VZAWSUSSSSJKNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5N5O2/c15-7-5-3-1-2-4-6(5)8(16)14(7)9-10-12-13-11-9/h1-4H,(H,10,11,12,13)", "smiles": "O=C1N(C(=O)c2ccccc12)c1n[nH]nn1"}, {"compound_id": 3228707, "pref_name": "NONADECANE", "inchikey": "LQERIDTXQFOHKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3211400, "pref_name": "BENZENE-1,3-BIS(ACETYL)", "inchikey": "VCHOFVSNWYPAEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3", "smiles": "C1=C(C=CC=C1C(C)=O)C(C)=O"}, {"compound_id": 3251204, "pref_name": "ALLYL HEXA-2,4-DIENOATE", "inchikey": "CVNZYQJBZIJLCL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3", "smiles": "O=C(OCC=C)C=CC=CC"}, {"compound_id": 3456283, "pref_name": "O-ETHYL O-PHENETHYL O-HYDROGEN PHOSPHOROTHIOATE", "inchikey": "JTSCDBMXUHCVKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O3PS/c1-2-12-14(11,15)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,11,15)", "smiles": "CCOP(=S)(O)OCCc1ccccc1"}, {"compound_id": 3196336, "pref_name": "MALAOXON", "inchikey": "WSORODGWGUUOBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3", "smiles": "CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC"}, {"compound_id": 3444976, "pref_name": "6-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "HNPNUUJASTUDFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O3S2/c1-26-16-6-3-2-5-15(16)22-11-9-21(10-12-22)7-4-8-23-19(24)17-18(20(23)25)28-14-13-27-17/h2-3,5-6H,4,7-14H2,1H3", "smiles": "COc1ccccc1N2CCN(CCCN3C(=O)C4=C(SCCS4)C3=O)CC2"}, {"compound_id": 3233361, "pref_name": "SALICYLALDEHYDE", "inchikey": "SMQUZDBALVYZAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H", "smiles": "Oc1ccccc1C=O"}, {"compound_id": 3441037, "pref_name": "METHYL 3-(2,3-DIMETHOXYPHENYL)-PROPENOATE", "inchikey": "CIKXUIAMEYGMHP-BQYQJAHWSA-N", "inchi": "InChI=1S/C12H14O4/c1-14-10-6-4-5-9(12(10)16-3)7-8-11(13)15-2/h4-8H,1-3H3/b8-7+", "smiles": "COC(=O)\\C=C\\c1cccc(OC)c1OC"}, {"compound_id": 3209632, "pref_name": "NONYL ANTHRANILATE", "inchikey": "KXSLATJQCYFGPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H25NO2/c1-2-3-4-5-6-7-10-13-19-16(18)14-11-8-9-12-15(14)17/h8-9,11-12H,2-7,10,13,17H2,1H3", "smiles": "O=C(OCCCCCCCCC)C=1C=CC=CC1N"}, {"compound_id": 3194659, "pref_name": "PROPYL AMINOACETATE HYDROCHLORIDE", "inchikey": "YDBMNSABUROTEK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11NO2.ClH/c1-2-3-8-5(7)4-6;/h2-4,6H2,1H3;1H", "smiles": "Cl.O=C(OCCC)CN"}, {"compound_id": 2321010, "pref_name": "SULFADIMETHOXINE", "inchikey": "ZZORFUFYDOWNEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)", "smiles": "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1"}, {"compound_id": 3216917, "pref_name": "9-HYDROXY-4-METHOXYPSORALEN", "inchikey": "MVJHUMZXIJPVHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3", "smiles": "COC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO2"}, {"compound_id": 3204540, "pref_name": "[BIS(2-ACETOXYETHYL)-M-TOLYL]AMMONIUM ACETATE", "inchikey": "ZPQIRKPXCCBPCY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21NO4.C2H4O2/c1-10-13(6-8-19-11(2)17)4-5-15(16)14(10)7-9-20-12(3)18;1-2(3)4/h4-5H,6-9,16H2,1-3H3;1H3,(H,3,4)", "smiles": "O=C([O-])C.O=C(OCCC1=CC=C(C(=C1C)CCOC(=O)C)[NH3+])C"}, {"compound_id": 3237533, "pref_name": "ETHANE, 1,1'-[METHYLENEBIS(SULFONYL)]BIS[2-CHLORO-", "inchikey": "CJUSGQJXURKKBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10Cl2O4S2/c6-1-3-12(8,9)5-13(10,11)4-2-7/h1-5H2", "smiles": "ClCCS(=O)(=O)CS(=O)(=O)CCCl"}, {"compound_id": 3446176, "pref_name": "-3-(2,4-DICHLOROBENZYLIDENE)-7-METHOXYCHROMAN-4-ONE", "inchikey": "BEZQFICDBODOQU-IZZDOVSWSA-N", "inchi": "InChI=1S/C17H12Cl2O3/c1-21-13-4-5-14-16(8-13)22-9-11(17(14)20)6-10-2-3-12(18)7-15(10)19/h2-8H,9H2,1H3/b11-6+", "smiles": "COc1ccc2C(=O)\\C(=C\\c3ccc(Cl)cc3Cl)\\COc2c1"}, {"compound_id": 3453921, "pref_name": "METHYL 2-(3-((2,3-DIMETHYLPHENOXY)METHYL)PHENYL)-2-METHOXYACETATE", "inchikey": "FMVHTVGTHRLJFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O4/c1-13-7-5-10-17(14(13)2)23-12-15-8-6-9-16(11-15)18(21-3)19(20)22-4/h5-11,18H,12H2,1-4H3", "smiles": "COC(C(=O)OC)c1cccc(COc2cccc(C)c2C)c1"}, {"compound_id": 3197981, "pref_name": "3-NITRO-O-PHENYLENEDIAMINE", "inchikey": "IOCXBXZBNOYTLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,7-8H2", "smiles": "Nc1cccc(c1N)[N+](=O)[O-]"}, {"compound_id": 3213844, "pref_name": "CHLORODIMETHYLPHENYLSILANE", "inchikey": "KWYZNESIGBQHJK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11ClSi/c1-10(2,9)8-6-4-3-5-7-8/h3-7H,1-2H3", "smiles": "Cl[Si](C=1C=CC=CC1)(C)C"}, {"compound_id": 3256600, "pref_name": "CALCIUM 2-[(2-HYDROXY-1-NAPHTHYL)AZO]-5-METHYLBENZENESULPHONATE", "inchikey": "BRZKDJGNKDVJLB-UHFFFAOYSA-L", "inchi": "InChI=1/2C17H14N2O4S.Ca/c2*1-11-6-8-14(16(10-11)24(21,22)23)18-19-17-13-5-3-2-4-12(13)7-9-15(17)20;/h2*2-10,20H,1H3,(H,21,22,23);/q;;+2/p-2", "smiles": "[Ca+2].[O-]S(=O)(=O)c3cc(C)ccc3N=Nc1c2ccccc2ccc1O.[O-]S(=O)(=O)c3cc(C)ccc3N=Nc1c2ccccc2ccc1O"}, {"compound_id": 3453379, "pref_name": "1-(3-(4-PROPYLPHENOXY)PROPYL)-1H-IMIDAZOLE", "inchikey": "RGKSIHBIUNTVRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O/c1-2-4-14-5-7-15(8-6-14)18-12-3-10-17-11-9-16-13-17/h5-9,11,13H,2-4,10,12H2,1H3", "smiles": "CCCc1ccc(OCCCn2ccnc2)cc1"}, {"compound_id": 3452088, "pref_name": "(E)-2-(2-PHENYLPROP-1-ENYL)-4H-CHROMEN-4-ONE", "inchikey": "CJMUAPCLQWBLNK-ACCUITESSA-N", "inchi": "InChI=1S/C18H14O2/c1-13(14-7-3-2-4-8-14)11-15-12-17(19)16-9-5-6-10-18(16)20-15/h2-12H,1H3/b13-11+", "smiles": "C\\C(=C/C1=CC(=O)c2ccccc2O1)\\c3ccccc3"}, {"compound_id": 3201443, "pref_name": "ETHYL 4-ISOBUTYLPHENYLACETATE", "inchikey": "UWULXAQFAQOSSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-16-14(15)10-13-7-5-12(6-8-13)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3", "smiles": "CCOC(=O)Cc1ccc(CC(C)C)cc1"}, {"compound_id": 3432444, "pref_name": "3-NITRO-CINNAMIC ACID", "inchikey": "WWXMVRYHLZMQIG-SNAWJCMRSA-N", "inchi": "InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+", "smiles": "OC(=O)\\C=C\\c1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3222447, "pref_name": "1-[4-(1-METHYLETHYL)PHENYL]ETHAN-1-ONE", "inchikey": "PDLCCNYKIIUWHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3", "smiles": "CC(C)c1ccc(cc1)C(C)=O"}, {"compound_id": 3222465, "pref_name": "1-[2-(2-CHLOROETHOXY)ETHYL]PYRIDINIUM CHLORIDE", "inchikey": "PTMSYUSEEYPPMU-UHFFFAOYSA-M", "inchi": "InChI=1/C9H13ClNO.ClH/c10-4-8-12-9-7-11-5-2-1-3-6-11;/h1-3,5-6H,4,7-9H2;1H/q+1;/p-1", "smiles": "[Cl-].ClCCOCC[N+]=1C=CC=CC1"}, {"compound_id": 3196485, "pref_name": "4-TERT-BUTYL-1-(3,3-DIMETHOXYPROPYL)BENZENE", "inchikey": "HVZIFEPQRGVYQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-15(2,3)13-9-6-12(7-10-13)8-11-14(16-4)17-5/h6-7,9-10,14H,8,11H2,1-5H3", "smiles": "COC(CCc1ccc(cc1)C(C)(C)C)OC"}, {"compound_id": 3438334, "pref_name": "3-(4-BROMOPHENYL)-5-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)-4,5-DIHYDROISOXAZOLE", "inchikey": "BNLBUVQPKYEECF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20BrN3O/c1-17-24(23-16-22(28-30-23)18-12-14-20(26)15-13-18)25(19-8-4-2-5-9-19)29(27-17)21-10-6-3-7-11-21/h2-15,23H,16H2,1H3", "smiles": "Cc1nn(c2ccccc2)c(c3ccccc3)c1C4CC(=NO4)c5ccc(Br)cc5"}, {"compound_id": 3429912, "pref_name": "2-(2-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYLIDENE)HYDRAZINYL)-4,5-DIHYDRO-1H-IMIDAZOLE ", "inchikey": "XLMJWDVPQVWOKY-LSHDLFTRSA-N", "inchi": "InChI=1S/C17H16BrClN4O/c18-14-3-6-16(24-11-12-1-4-15(19)5-2-12)13(9-14)10-22-23-17-20-7-8-21-17/h1-6,9-10H,7-8,11H2,(H2,20,21,23)/b22-10+", "smiles": "Clc1ccc(COc2ccc(Br)cc2\\C=N\\NC3=NCCN3)cc1"}, {"compound_id": 3214990, "pref_name": "8,9-EET", "inchikey": "DBWQSCSXHFNTMO-TYAUOURKSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-", "smiles": "CCCCC/C=CC/C=CCC1C(C/C=CCCCC(=O)O)O1"}, {"compound_id": 3436187, "pref_name": "6-CHLORO-2-(2-CHLOROPHENYL)-8-(PIPERIDIN-1-YLMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "AZZHGJRGTFRLLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl2NO2/c22-15-10-14(13-24-8-4-1-5-9-24)21-17(11-15)19(25)12-20(26-21)16-6-2-3-7-18(16)23/h2-3,6-7,10-12H,1,4-5,8-9,13H2", "smiles": "Clc1cc(CN2CCCCC2)c3OC(=CC(=O)c3c1)c4ccccc4Cl"}, {"compound_id": 3254106, "pref_name": "4,5-DICHLORO-2-(METHYLAMINO)ANILINE", "inchikey": "ZDMRZCPRJMRDQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8Cl2N2/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3,11H,10H2,1H3", "smiles": "CNc1c(N)cc(Cl)c(Cl)c1"}, {"compound_id": 3456311, "pref_name": "DICLOFOP", "inchikey": "OOLBCHYXZDXLDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)", "smiles": "CC(Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O"}, {"compound_id": 3220514, "pref_name": "OLAMUFLOXACIN", "inchikey": "LEILBPMISZFZQK-GFCCVEGCSA-N", "inchi": "InChI=1S/C20H23FN4O3/c1-9-16-13(18(26)11(19(27)28)6-25(16)10-2-3-10)15(23)14(21)17(9)24-7-12(22)20(8-24)4-5-20/h6,10,12H,2-5,7-8,22-23H2,1H3,(H,27,28)/t12-/m1/s1", "smiles": "Cc1c(N2C[C@@H](N)C3(CC3)C2)c(F)c(N)c4C(=O)C(=CN(C5CC5)c14)C(O)=O"}, {"compound_id": 3435060, "pref_name": "N-(2,5-DIMETHOXYPHENYL)-2-HYDROXYCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "WGLFIGPCEVWLQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO5S/c1-19-10-7-8-13(20-2)11(9-10)15-21(17,18)14-6-4-3-5-12(14)16/h7-9,12,14-16H,3-6H2,1-2H3", "smiles": "COc1ccc(OC)c(NS(=O)(=O)C2CCCCC2O)c1"}, {"compound_id": 3246409, "pref_name": "4-AMINO-N-(4-(2,4-BIS(1,1-DIMETHYLETHYL)PHENOXY)BUTYL)-1-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "QPKGVCZMJWKEHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38N2O3/c1-28(2,3)19-13-14-25(23(17-19)29(4,5)6)34-16-10-9-15-31-27(33)22-18-24(30)20-11-7-8-12-21(20)26(22)32/h7-8,11-14,17-18,32H,9-10,15-16,30H2,1-6H3,(H,31,33)", "smiles": "CC(C)(C)c1cc(c(OCCCCNC(=O)c2c(O)c3ccccc3c(N)c2)cc1)C(C)(C)C"}, {"compound_id": 3456231, "pref_name": "2-SEC-BUTYLPHENYL DIMETHYLCARBAMATE", "inchikey": "PZWLRNODVVRPMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-5-10(2)11-8-6-7-9-12(11)16-13(15)14(3)4/h6-10H,5H2,1-4H3", "smiles": "CCC(C)c1ccccc1OC(=O)N(C)C"}, {"compound_id": 3441199, "pref_name": "N-TERT-BUTYL-N'-(1,1-DIMETHYLPROPOXYSULFANYL)-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYL-BENZOHYDRAZIDE", "inchikey": "VZOPVPSWFOJCTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H38N2O3S/c1-10-21-12-14-22(15-13-21)25(31)29(33-32-27(8,9)11-2)28(26(5,6)7)24(30)23-17-19(3)16-20(4)18-23/h12-18H,10-11H2,1-9H3", "smiles": "CCc1ccc(cc1)C(=O)N(SOC(C)(C)CC)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C"}, {"compound_id": 3206036, "pref_name": "TETRACOSANEDIOYL DICHLORIDE", "inchikey": "USMNSMARSHDGHN-UHFFFAOYSA-P", "inchi": "InChI=1S/C35H34Cl2N8O2/c1-43-19-15-27(16-20-43)5-3-25-7-11-29(12-8-25)38-33-40-34(42-35(41-33)45(23-24-46)31(36)32(37)47)39-30-13-9-26(10-14-30)4-6-28-17-21-44(2)22-18-28/h3-22,31-32,46-47H,23-24H2,1-2H3/p+2", "smiles": "C[n+]1ccc(C=Cc2ccc(Nc3nc(Nc4ccc(C=Cc5cc[n+](C)cc5)cc4)nc(n3)N(CCO)C(Cl)C(O)Cl)cc2)cc1"}, {"compound_id": 3204478, "pref_name": "HEXANAL DIHEXYL ACETAL", "inchikey": "JAMIQGJXDPTFJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O2/c1-4-7-10-13-16-19-18(15-12-9-6-3)20-17-14-11-8-5-2/h18H,4-17H2,1-3H3", "smiles": "CCCCCCOC(CCCCC)OCCCCCC"}, {"compound_id": 3452040, "pref_name": "2,8-BIS(3-METHOXYLPHENYL)-4H,6H-PYRANO[3,2-G]CHROMENE-4,6-DIONE", "inchikey": "FQLOOMYEOKJZCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18O6/c1-29-17-7-3-5-15(9-17)23-12-21(27)19-11-20-22(28)13-24(32-26(20)14-25(19)31-23)16-6-4-8-18(10-16)30-2/h3-14H,1-2H3", "smiles": "COc1cccc(c1)C2=CC(=O)c3cc4C(=O)C=C(Oc4cc3O2)c5cccc(OC)c5"}, {"compound_id": 3260386, "pref_name": "ETONITAZENE", "inchikey": "PXDBZSCGSQSKST-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3", "smiles": "CCOc1ccc(Cc2nc3c(ccc(c3)[N+](=O)[O-])n2CCN(CC)CC)cc1"}, {"compound_id": 2131873, "pref_name": "SUXAMETHONIUM", "inchikey": "AXOIZCJOOAYSMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2", "smiles": "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C"}, {"compound_id": 3209973, "pref_name": "BENZENESULFONAMIDE, 4-METHYL-N-(PHENYLSULFONYL)-", "inchikey": "MBPSWVGSUGQOSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO4S2/c1-11-7-9-13(10-8-11)20(17,18)14-19(15,16)12-5-3-2-4-6-12/h2-10,14H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccccc1"}, {"compound_id": 3261121, "pref_name": "5-BENZYL-5-PHENYLBARBITURIC ACID", "inchikey": "RIYDTHLUCWFCEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O3/c20-14-17(13-9-5-2-6-10-13,15(21)19-16(22)18-14)11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,18,19,20,21,22)", "smiles": "O=C1NC(=O)C(Cc2ccccc2)(C(=O)N1)c1ccccc1"}, {"compound_id": 3233781, "pref_name": "NOCLOPROST", "inchikey": "AIOFTOLPMOTZKD-JQAHBYNNSA-N", "inchi": "InChI=1S/C22H37ClO4/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6+,13-12+", "smiles": "CCCCC(C)(C)C(O)C=CC1C(O)CC(Cl)C1CC=CCCCC(O)=O"}, {"compound_id": 3198898, "pref_name": "6-METHYLHEPTA-3,5-DIEN-2-ONE", "inchikey": "KSKXSFZGARKWOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3", "smiles": "CC(C)=C/C=C/C(C)=O"}, {"compound_id": 3452286, "pref_name": "(1S,3AS,3BS,7AR,8AS,8BS,8CS,10AS)-N-TERT-BUTYL-8B,10A-DIMETHYL-7-OXO-1,2,3,3A,3B,4,5,7,7A,8,8A,8B,8C,9,10,10A-HEXADECAHYDROCYCLOPENTA[I]CYCLOPROPA[A]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "VULKHKBSRQOBHO-GMCMAKEUSA-N", "inchi": "InChI=1S/C24H36N2O2/c1-22(2,3)26-21(28)17-7-6-15-14-12-25-20-11-19(27)13-10-18(13)24(20,5)16(14)8-9-23(15,17)4/h11,13-18,25H,6-10,12H2,1-5H3,(H,26,28)/t13-,14+,15+,16+,17-,18+,23+,24+/m1/s1", "smiles": "CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3230037, "pref_name": "CLOSANTEL", "inchikey": "JMPFSEBWVLAJKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)", "smiles": "Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c3cc(I)cc(I)c3O"}, {"compound_id": 3202920, "pref_name": "5-BENZOFURANACETIC ACID, 6-ETHENYL-2,4,5,6,7,7A-HEXAHYDRO-3,6-DIMETHYL-\u00c3\u00a0-METHYLENE-2-OXO-, METHYL ESTER", "inchikey": "ODNZGWQSPYLHGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,12-13H,1,3,7-8H2,2,4-5H3", "smiles": "CC1=C2CC(C(CC2OC1=O)(C)C=C)C(=C)C(=O)OC"}, {"compound_id": 3242924, "pref_name": "3,4-DIHYDROXYHEXANE-2,5-DIONE", "inchikey": "RQDWELNLPMBYMA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O4/c1-3(7)5(9)6(10)4(2)8/h5-6,9-10H,1-2H3", "smiles": "O=C(C)C(O)C(O)C(=O)C"}, {"compound_id": 3238762, "pref_name": "2,4,6-TRIMETHYL-2,4,6-TRIVINYLCYCLOTRISILOXANE", "inchikey": "BVTLTBONLZSBJC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O3Si3/c1-7-13(4)10-14(5,8-2)12-15(6,9-3)11-13/h7-9H,1-3H2,4-6H3", "smiles": "O1[Si](O[Si](O[Si]1(C=C)C)(C=C)C)(C=C)C"}, {"compound_id": 3213846, "pref_name": "PERFLUOROOCTANAL", "inchikey": "QIYBNKVPACGQCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HF15O/c9-2(10,1-24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H", "smiles": "O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(C(F)(F)F)F)F"}, {"compound_id": 3255972, "pref_name": "4-HEXYLPYRIDINE", "inchikey": "YWSGFNIDQLIDGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-2-3-4-5-6-11-7-9-12-10-8-11/h7-10H,2-6H2,1H3", "smiles": "CCCCCCc1ccncc1"}, {"compound_id": 2319101, "pref_name": "CARBINOXAMINE", "inchikey": "OJFSXZCBGQGRNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3", "smiles": "CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1"}, {"compound_id": 3458980, "pref_name": "N-(2,6-DIFLUOROBENZYLIDENE)-3-(4-BROMOBENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "UMPGBYUSLBKCSB-NSKAYECMSA-N", "inchi": "InChI=1S/C22H18BrF2N5O2S2/c1-13(2)19-11-33-21(27-19)20-28-29-22(34(31,32)12-14-6-8-15(23)9-7-14)30(20)26-10-16-17(24)4-3-5-18(16)25/h3-11,13H,12H2,1-2H3/b26-10+", "smiles": "CC(C)c1csc(n1)c2nnc(n2\\N=C\\c3c(F)cccc3F)S(=O)(=O)Cc4ccc(Br)cc4"}, {"compound_id": 3247104, "pref_name": "2-CHLOROTRICYCLO(3.3.1.13,7)DECANE", "inchikey": "DPCLLPAHJSYBTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15Cl/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2/t6-,7+,8-,9+,10-", "smiles": "ClC1C2CC3CC(C2)CC1C3"}, {"compound_id": 3202981, "pref_name": "3,4,5,6-TETRADEHYDROSPARTEIN-2-ONE", "inchikey": "FQEQMASDZFXSJI-YNEHKIRRSA-N", "inchi": "InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12+,13+/m0/s1", "smiles": "C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O"}, {"compound_id": 3201560, "pref_name": "3-CARBAMOYL-2,4,5-TRICHLOROBENZOIC ACID", "inchikey": "XKFUETYLBPYNKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl3NO3/c9-3-1-2(8(14)15)5(10)4(6(3)11)7(12)13/h1H,(H2,12,13)(H,14,15)", "smiles": "NC(=O)c1c(Cl)c(Cl)cc(C(O)=O)c1Cl"}, {"compound_id": 3225036, "pref_name": "2,6-DINITROANILINE", "inchikey": "QFUSCYRJMXLNRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2", "smiles": "Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3448136, "pref_name": "6-CHLORO-2-ETHOXY-3-ISOBUTYL-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "LWLLORBTRQECOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClNO2PS/c1-4-16-18(19)15(8-10(2)3)9-11-7-12(14)5-6-13(11)17-18/h5-7,10H,4,8-9H2,1-3H3", "smiles": "CCOP1(=S)Oc2ccc(Cl)cc2CN1CC(C)C"}, {"compound_id": 3435103, "pref_name": "(S)-1-((10-BROMO-2,3,6-TRIMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE-2-CARBONITRILE", "inchikey": "JSHIZQCDHNHHHR-AWEZNQCLSA-N", "inchi": "InChI=1S/C23H23BrN2O3/c1-27-15-6-7-16-17(9-15)18-10-21(28-2)22(29-3)11-19(18)23(24)20(16)13-26-8-4-5-14(26)12-25/h6-7,9-11,14H,4-5,8,13H2,1-3H3/t14-/m0/s1", "smiles": "COc1ccc2c(CN3CCC[C@H]3C#N)c(Br)c4cc(OC)c(OC)cc4c2c1"}, {"compound_id": 3213049, "pref_name": "2-BUTYL-2,4-DIMETHYL-1,3-DIOXANE", "inchikey": "OJNPEUTUBVMNQK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-4-5-7-10(3)11-8-6-9(2)12-10/h9H,4-8H2,1-3H3", "smiles": "O1CCC(OC1(C)CCCC)C"}, {"compound_id": 3226663, "pref_name": "DISODIUM 3,3-([1,1-BIPHENYL]-4,4-DIYLDIVINYLENE)BIS[6-CHLOROBENZENESULPHONATE]", "inchikey": "ZILZQZGAJNDJIY-ZPUQHVIOSA-N", "inchi": "InChI=1S/C28H20Cl2O6S2/c29-25-15-9-21(17-27(25)37(31,32)33)3-1-19-5-11-23(12-6-19)24-13-7-20(8-14-24)2-4-22-10-16-26(30)28(18-22)38(34,35)36/h1-18H,(H,31,32,33)(H,34,35,36)/b3-1+,4-2+", "smiles": "[Na+].[Na+].[O-][S](=O)(=O)c1cc(ccc1Cl)C=Cc2ccc(cc2)c3ccc(/C=C/c4ccc(Cl)c(c4)[S]([O-])(=O)=O)cc3"}, {"compound_id": 3202432, "pref_name": "METHYL 2-(4-BROMOPHENYL)-2,2-DIMETHYLACETATE", "inchikey": "JTYDXPPFLQSEAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3", "smiles": "COC(=O)C(C)(C)c1ccc(Br)cc1"}, {"compound_id": 3443442, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-2-PHENYLETHANOL", "inchikey": "DXNXTPXSLGYCLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NOS/c17-13(10-11-6-2-1-3-7-11)15-16-12-8-4-5-9-14(12)18-15/h1-9,13,17H,10H2", "smiles": "OC(Cc1ccccc1)c2nc3ccccc3s2"}, {"compound_id": 3455341, "pref_name": "2-CHLORO-N-(1-PHENYLVINYL)-N-O-TOLYLACETAMIDE", "inchikey": "CAUNHBNCFRJIOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClNO/c1-13-8-6-7-11-16(13)19(17(20)12-18)14(2)15-9-4-3-5-10-15/h3-11H,2,12H2,1H3", "smiles": "Cc1ccccc1N(C(=O)CCl)C(=C)c2ccccc2"}, {"compound_id": 3446711, "pref_name": "2-(4-BROMOPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-4-TRIMETHYLSILYL-2-BUTANOL", "inchikey": "NUFCJUSUINRZQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22BrN3OSi/c1-21(2,3)9-8-15(20,10-19-12-17-11-18-19)13-4-6-14(16)7-5-13/h4-7,11-12,20H,8-10H2,1-3H3", "smiles": "C[Si](C)(C)CCC(O)(Cn1cncn1)c2ccc(Br)cc2"}, {"compound_id": 3235430, "pref_name": "2,2-DIBROMO-3-NITRILOPROPIONAMIDE", "inchikey": "UUIVKBHZENILKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)", "smiles": "NC(=O)C(Br)(Br)C#N"}, {"compound_id": 3454594, "pref_name": "4-CHLORO-N-(2-METHYL-3-P-TOLYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "CYUJFFBAEMPBKS-FBMGVBCBSA-N", "inchi": "InChI=1S/C16H14ClN3S/c1-11-3-5-12(6-4-11)15-19-16(21-20(15)2)18-14-9-7-13(17)8-10-14/h3-10H,1-2H3/b18-16+", "smiles": "CN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3ccc(C)cc3"}, {"compound_id": 3437156, "pref_name": "(E)-N-(2-HYDROXYETHYL)-3-(2-HYDROXYPHENYL)ACRYLAMIDE", "inchikey": "BPEYDQYZDYXQJW-AATRIKPKSA-N", "inchi": "InChI=1S/C11H13NO3/c13-8-7-12-11(15)6-5-9-3-1-2-4-10(9)14/h1-6,13-14H,7-8H2,(H,12,15)/b6-5+", "smiles": "OCCNC(=O)\\C=C\\c1ccccc1O"}, {"compound_id": 3235977, "pref_name": "ACONITANE-4-METHANOL, 20-ETHYL-1,6,14,16-TETRAMETHOXY-7,8-[METHYLENEBIS(OXY)]-, 4-[2-[(3S)-3-METHYL-2,5-DIOXO-1-PYRROLIDINYL]BENZOATE], (1\u0391,6\u0392,14\u0391,16\u0392)- (ELATINE)", "inchikey": "KOWWOODYPWDWOJ-LVBPXUMQSA-N", "inchi": "InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20-,22+,23+,25-,26?,28+,29?,30+,31-,34?,35-,36+,37?,38?/m0/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C"}, {"compound_id": 3448921, "pref_name": "N-{5-[2-(N,N-DIMETHYLSULFAMOYL)-4,5-DIMETHOXY-BENZYL]-1,3,4-THIADIAZOL-2-YL}-N-(P-NITROPHENYL)AMINE", "inchikey": "ZNTYLFGZWVLRPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O6S2/c1-23(2)32(27,28)17-11-16(30-4)15(29-3)9-12(17)10-18-21-22-19(31-18)20-13-5-7-14(8-6-13)24(25)26/h5-9,11H,10H2,1-4H3,(H,20,22)", "smiles": "COc1cc(Cc2nnc(Nc3ccc(cc3)[N+](=O)[O-])s2)c(cc1OC)S(=O)(=O)N(C)C"}, {"compound_id": 3244462, "pref_name": "2,6-DICHLOROINDOPHENOL", "inchikey": "CCBICDLNWJRFPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H", "smiles": "Oc1c(Cl)cc(cc1Cl)N=C1C=CC(=O)C=C1"}, {"compound_id": 2124774, "pref_name": "NIMODIPINE", "inchikey": "UIAGMCDKSXEBJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3", "smiles": "COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1"}, {"compound_id": 3439635, "pref_name": "6-[(4-NITROBENZYLIDENE)AMINO]-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZINE-7-CARBONITRILE", "inchikey": "JRJGIIAILWFKNF-FYJGNVAPSA-N", "inchi": "InChI=1S/C19H21N5O4/c20-12-16-17-2-1-7-23(17)19(25,22-8-10-28-11-9-22)18(16)21-13-14-3-5-15(6-4-14)24(26)27/h3-6,13,18,25H,1-2,7-11H2/b21-13+", "smiles": "OC1(C(\\N=C\\c2ccc(cc2)[N+](=O)[O-])C(=C3CCCN13)C#N)N4CCOCC4"}, {"compound_id": 3221214, "pref_name": "THYMIDINE, 5'-O-[BIS(4-METHOXYPHENYL)PHENYLMETHYL]-", "inchikey": "UBTJZUKVKGZHAD-UPRLRBBYSA-N", "inchi": "InChI=1S/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(34)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)/t26-,27+,28+/m0/s1", "smiles": "COc1ccc(cc1)C(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)(c1ccccc1)c1ccc(OC)cc1"}, {"compound_id": 3200813, "pref_name": "C18 AMPHOACETATES", "inchikey": "VNEURIKHGTVFJQ-UHFFFAOYSA-O", "inchi": "InChI=1S/C25H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-26-19-20-27(24,21-22-28)23-25(29)30/h28H,2-23H2,1H3/p+1", "smiles": "OCC[N+]1(CC(O)=O)CCN=C1CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3236123, "pref_name": "3-TRIFLUOROMETHYLISOBUTYRANILIDE", "inchikey": "GETMKVRSDFVVHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12F3NO/c1-7(2)10(16)15-9-5-3-4-8(6-9)11(12,13)14/h3-7H,1-2H3,(H,15,16)", "smiles": "CC(C)C(=O)Nc1cccc(c1)C(F)(F)F"}, {"compound_id": 3458185, "pref_name": "2,3,4-TRIHIDROXYBENZALDEHYDE-4-PHENYL-3-THIOSEMICARBAZONE", "inchikey": "KTUUVZLUUJHEMA-OVCLIPMQSA-N", "inchi": "InChI=1S/C14H13N3O3S/c18-11-7-6-9(12(19)13(11)20)8-15-17-14(21)16-10-4-2-1-3-5-10/h1-8,18-20H,(H2,16,17,21)/b15-8+", "smiles": "Oc1ccc(\\C=N\\NC(=S)Nc2ccccc2)c(O)c1O"}, {"compound_id": 3254960, "pref_name": "5-(4-HYDROXYPHENYL)-5-PHENYLHYDANTOIN", "inchikey": "XEEDURHPFVXALT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)", "smiles": "Oc1ccc(cc1)C1(NC(=O)NC1=O)c1ccccc1"}, {"compound_id": 3240690, "pref_name": "FLAVIOLIN", "inchikey": "RROPNRTUMVVUED-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H", "smiles": "O=C1C(O)=CC(=O)c2c(O)cc(O)cc21"}, {"compound_id": 3209730, "pref_name": "N'-(2-(DIOCTYLAMINO)ETHYL)-N,N-DIOCTYLETHYLENEDIAMINE", "inchikey": "QUXHOWGAZCYEGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H77N3/c1-5-9-13-17-21-25-31-38(32-26-22-18-14-10-6-2)35-29-37-30-36-39(33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4/h37H,5-36H2,1-4H3", "smiles": "CCCCCCCCN(CCCCCCCC)CCNCCN(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3198203, "pref_name": "4-[(3,4-DICHLOROPHENYL)AZO]-N-(2-ETHYLPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "VWWJVCHVKLUVNS-UHFFFAOYSA-N", "inchi": "InChI=1/C25H19Cl2N3O2/c1-2-15-7-4-6-10-22(15)28-25(32)19-13-16-8-3-5-9-18(16)23(24(19)31)30-29-17-11-12-20(26)21(27)14-17/h3-14,31H,2H2,1H3,(H,28,32)", "smiles": "O=C(NC=1C=CC=CC1CC)C2=CC=3C=CC=CC3C(N=NC4=CC=C(Cl)C(Cl)=C4)=C2O"}, {"compound_id": 3451255, "pref_name": "2-(4-HYDROXY-3-METHOXYPHENYL)ETHYL BETA-D-GLUCOPYRANOSIDE", "inchikey": "CGDVBCBYNROVPI-UXXRCYHCSA-N", "inchi": "InChI=1S/C15H22O8/c1-21-10-6-8(2-3-9(10)17)4-5-22-15-14(20)13(19)12(18)11(7-16)23-15/h2-3,6,11-20H,4-5,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1", "smiles": "COc1cc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O"}, {"compound_id": 3221264, "pref_name": "NONANE, 1,1-DIETHOXY-", "inchikey": "RJMSGTVQHHFVLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h13H,4-12H2,1-3H3", "smiles": "CCCCCCCCC(OCC)OCC"}, {"compound_id": 3240454, "pref_name": "BENZENAMINE, 4-PHENOXY-", "inchikey": "WOYZXEVUWXQVNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2", "smiles": "Nc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3241266, "pref_name": "17,21-DIHYDROXY-16\u00df-METHYLPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 21-ACETATE", "inchikey": "AAPZMQVULRVUEU-NZDAKWCRSA-N", "inchi": "InChI=1/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C2=CCC4(C)C3CC(C)C4(O)C(=O)COC(=O)C)C"}, {"compound_id": 3223462, "pref_name": "MESPIRENONE", "inchikey": "CPHJTSJQUQZOLJ-ISIDMKFXSA-N", "inchi": "InChI=1S/C25H30O4S/c1-13(26)30-19-11-14-10-15(27)4-7-23(14,2)17-5-8-24(3)22(21(17)19)16-12-18(16)25(24)9-6-20(28)29-25/h4,7,10,16-19,21-22H,5-6,8-9,11-12H2,1-3H3/t16-,17+,18+,19-,21+,22+,23+,24+,25+/m1/s1", "smiles": "CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H]([C@@H]5C[C@@H]5[C@@]46CCC(=O)O6)[C@H]13"}, {"compound_id": 3214857, "pref_name": "DICHLOROMETHYL[3-(2,2,2-TRIFLUOROETHOXY)PROPYL]SILANE", "inchikey": "NFMHRTSRTMHNMX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11Cl2F3OSi/c7-5(8)13-3-1-2-12-4-6(9,10)11/h5H,1-4,13H2", "smiles": "FC(F)(F)COCCC[SiH2]C(Cl)Cl"}, {"compound_id": 3456209, "pref_name": "3-CHLORO-4-NITROPHENYL DIMETHYLCARBAMATE", "inchikey": "XJRFQBNLDUCRMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN2O4/c1-11(2)9(13)16-6-3-4-8(12(14)15)7(10)5-6/h3-5H,1-2H3", "smiles": "CN(C)C(=O)Oc1ccc(c(Cl)c1)[N+](=O)[O-]"}, {"compound_id": 3259207, "pref_name": "METHANONE, (2-ETHYL-3-BENZOFURANYL)(4-HYDROXYPHENYL)-", "inchikey": "RFRXIWQYSOIBDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3", "smiles": "CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1"}, {"compound_id": 2127004, "pref_name": "INARIGIVIR SOPROXIL", "inchikey": "CJCYTUJOSMYXLE-JDLSZIHUSA-N", "inchi": "InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1", "smiles": "CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O"}, {"compound_id": 3448004, "pref_name": "2-BROMO-N-(2-(5-CHLOROTHIOPHEN-3-YL)ETHYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "MOJFOWHLFORCSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17BrClNOS/c1-12(2,3)10(13)11(16)15-5-4-8-6-9(14)17-7-8/h6-7,10H,4-5H2,1-3H3,(H,15,16)", "smiles": "CC(C)(C)C(Br)C(=O)NCCc1csc(Cl)c1"}, {"compound_id": 3256139, "pref_name": "2,5,8,11,14,17,20,23,26,29,32,35,38-TRIDECAOXATETRACONTAN-40-OL", "inchikey": "QDZVJCHPIMYQMG-UHFFFAOYSA-N", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3444070, "pref_name": "4-CHLORO-N-[(2-CHLOROQUINOLIN-3-YL)METHYL]-NMETHYLANILINE", "inchikey": "JNOVITPQHBJEEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N2/c1-21(15-8-6-14(18)7-9-15)11-13-10-12-4-2-3-5-16(12)20-17(13)19/h2-10H,11H2,1H3", "smiles": "CN(Cc1cc2ccccc2nc1Cl)c3ccc(Cl)cc3"}, {"compound_id": 3257240, "pref_name": "2,2-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYL DIDECANOATE", "inchikey": "IFHCVUJSBCYBGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48O6/c1-3-5-7-9-11-13-15-17-23(28)30-21-25(19-26,20-27)22-31-24(29)18-16-14-12-10-8-6-4-2/h26-27H,3-22H2,1-2H3", "smiles": "CCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCC"}, {"compound_id": 3196710, "pref_name": "2-(3-ETHYLIDENE-7-METHYLOCT-6-ENYL)PYRIDINE", "inchikey": "NOJMLDMONYOFDF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H23N/c1-4-15(9-7-8-14(2)3)11-12-16-10-5-6-13-17-16/h4-6,8,10,13H,7,9,11-12H2,1-3H3", "smiles": "N=1C=CC=CC1CCC(=CC)CCC=C(C)C"}, {"compound_id": 3215499, "pref_name": "GLYCOFUROL", "inchikey": "CTPDSKVQLSDPLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c8-3-5-9-6-7-2-1-4-10-7/h7-8H,1-6H2", "smiles": "OCCOCC1CCCO1"}, {"compound_id": 2320065, "pref_name": "TAPRENEPAG ISOPROPYL", "inchikey": "NVPXUFQLKWKBHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4O5S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31/h3-17,21H,18-20H2,1-2H3", "smiles": "CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1"}, {"compound_id": 3253193, "pref_name": "TIBALOSIN", "inchikey": "FJLRGFADCXTJNV-CAWMZFRYSA-N", "inchi": "InChI=1S/C21H27NOS/c1-16(22-13-6-5-9-17-7-3-2-4-8-17)21(23)19-10-11-20-18(15-19)12-14-24-20/h2-4,7-8,10-11,15-16,21-23H,5-6,9,12-14H2,1H3/t16?,21-/m1/s1", "smiles": "CC(NCCCCc1ccccc1)[C@@H](O)c2ccc3SCCc3c2"}, {"compound_id": 3240759, "pref_name": "(+)-N-[1-CYANO-2-(4-HYDROXY-3-METHOXYPHENYL)-1-METHYLETHYL]ACETAMIDE", "inchikey": "LWNXUHPNXYVCQA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2O3/c1-9(16)15-13(2,8-14)7-10-4-5-11(17)12(6-10)18-3/h4-6,17H,7H2,1-3H3,(H,15,16)", "smiles": "N#CC(NC(=O)C)(C)CC1=CC=C(O)C(OC)=C1"}, {"compound_id": 3206065, "pref_name": "(1,4-DIBROMOBUTYL)CYCLOPROPANE", "inchikey": "VHXVANJGTFQCCP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12Br2/c8-5-1-2-7(9)6-3-4-6/h6-7H,1-5H2", "smiles": "BrCCCC(Br)C1CC1"}, {"compound_id": 3213829, "pref_name": "ALPHA-CHLORO-2,4-DINITROTOLUENE", "inchikey": "DARDYTBLZQDXBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2O4/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H,4H2", "smiles": "[O-][N+](=O)c1cc(c(CCl)cc1)[N+](=O)[O-]"}, {"compound_id": 3454603, "pref_name": "N-(3-BENZYL-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-4-CHLOROANILINE", "inchikey": "SXSZDYQWURWSMR-FBMGVBCBSA-N", "inchi": "InChI=1S/C16H14ClN3S/c1-20-15(11-12-5-3-2-4-6-12)19-16(21-20)18-14-9-7-13(17)8-10-14/h2-10H,11H2,1H3/b18-16+", "smiles": "CN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1Cc3ccccc3"}, {"compound_id": 3452317, "pref_name": "2-(2-((4-METHOXYBENZYLIDENE)HYDRAZONO)-3-PHENYL-2,3-DIHYDROTHIAZOL-4-YL)BENZENE-1,4-DIOL", "inchikey": "SZMQZRWYGQHNSW-ROBZNLLGSA-N", "inchi": "InChI=1S/C23H19N3O3S/c1-29-19-10-7-16(8-11-19)14-24-25-23-26(17-5-3-2-4-6-17)21(15-30-23)20-13-18(27)9-12-22(20)28/h2-15,27-28H,1H3/b24-14+,25-23-", "smiles": "COc1ccc(\\C=N\\N=C\\2/SC=C(N2c3ccccc3)c4cc(O)ccc4O)cc1"}, {"compound_id": 3208725, "pref_name": "ENDOSULFAN LACTONE", "inchikey": "GIUKJJMBQBRFTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4Cl6O2/c10-4-5(11)8(13)3-2(1-17-6(3)16)7(4,12)9(8,14)15/h2-3H,1H2", "smiles": "ClC1=C(Cl)C2(Cl)C3C(COC3=O)C1(Cl)C2(Cl)Cl"}, {"compound_id": 3197532, "pref_name": "BENZENE, 1-BROMO-4-ETHOXY-2-METHYL-", "inchikey": "YDVQAAWPYJCMHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrO/c1-3-11-8-4-5-9(10)7(2)6-8/h4-6H,3H2,1-2H3", "smiles": "CCOc1cc(C)c(Br)cc1"}, {"compound_id": 3213681, "pref_name": "1,2-DIBROMOTETRAFLUOROETHANE", "inchikey": "KVBKAPANDHPRDG-UHFFFAOYSA-N", "inchi": "InChI=1/C2Br2F4/c3-1(5,6)2(4,7)8", "smiles": "FC(F)(Br)C(F)(F)Br"}, {"compound_id": 3246955, "pref_name": "3-NONEN-2-ONE", "inchikey": "HDKLIZDXVUCLHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7+", "smiles": "CCCCC/C=C/C(=O)C"}, {"compound_id": 3215921, "pref_name": "PROPANE, 1,2,3-TRIBROMO-", "inchikey": "FHCLGDLYRUPKAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2", "smiles": "BrCC(Br)CBr"}, {"compound_id": 3219321, "pref_name": "2-PHENYLMERCAPTOETHANOL", "inchikey": "KWWZHCSQVRVQGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10OS/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2", "smiles": "OCCSc1ccccc1"}, {"compound_id": 3195285, "pref_name": "PIMINODINE", "inchikey": "PXXKIYPSXYFATG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O2/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21/h3-8,10-13,24H,2,9,14-19H2,1H3", "smiles": "CCOC(=O)C1(CCN(CC1)CCCNc2ccccc2)c3ccccc3"}, {"compound_id": 3207289, "pref_name": "1-BUTYL-4-NITROBENZENE", "inchikey": "JZRBCNLSIDKBMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3", "smiles": "CCCCc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3228378, "pref_name": "4-BENZOYL-3-HYDROXYPHENYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "HGJZGZZHXVULMI-UHFFFAOYSA-N", "inchi": "InChI=1/C23H14N2O6S/c24-25-19-12-11-16-17(23(19)28)7-4-8-21(16)32(29,30)31-15-9-10-18(20(26)13-15)22(27)14-5-2-1-3-6-14/h1-13,26H", "smiles": "[N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OC3=CC=C(C(=O)C=4C=CC=CC4)C(O)=C3)C1=O"}, {"compound_id": 3431542, "pref_name": "4-CHLORO-2-(3-CHLOROPHENYLCARBAMOYL)PHENYL UNDECYLCARBAMATE ", "inchikey": "KSLNYHMTVGDCND-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32Cl2N2O3/c1-2-3-4-5-6-7-8-9-10-16-28-25(31)32-23-15-14-20(27)18-22(23)24(30)29-21-13-11-12-19(26)17-21/h11-15,17-18H,2-10,16H2,1H3,(H,28,31)(H,29,30)", "smiles": "CCCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2cccc(Cl)c2"}, {"compound_id": 3256509, "pref_name": "PHENOL, 4-CHLORO-5-METHYL-2-NITRO-", "inchikey": "JBMGJOKJUYGIJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3", "smiles": "Cc1cc(O)c(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3235075, "pref_name": "1,6-DIVINYLPERFLUOROHEXANE", "inchikey": "PDFSXHZXNZCKNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6F12/c1-3-5(11,12)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)4-2/h3-4H,1-2H2", "smiles": "FC(F)(C=C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C"}, {"compound_id": 3459603, "pref_name": "1-(5-(4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)-3-METHOXYPHENYL)-4,5-DIHYDRO-3-(3,4,5-TRIMETHOXYPHENYL)PYRAZOL-1-YL)ETHANONE", "inchikey": "BIIMCLZHRILNCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H32N6O8/c1-19(38)36-26(15-25(33-36)22-13-29(42-3)31(44-5)30(14-22)43-4)21-8-11-27(28(12-21)41-2)45-18-23-17-35(34-32-23)16-20-6-9-24(10-7-20)37(39)40/h6-14,17,26H,15-16,18H2,1-5H3", "smiles": "COc1cc(ccc1OCc2cn(Cc3ccc(cc3)[N+](=O)[O-])nn2)C4CC(=NN4C(=O)C)c5cc(OC)c(OC)c(OC)c5"}, {"compound_id": 3200562, "pref_name": "ETHYL N-[2-(CHLOROMETHYL)-1-METHYL-1H-BENZIMIDAZOLE-5-CARBONYL]-N-PYRIDIN-2-YL-BETA-ALANINATE", "inchikey": "ATDFBDBECQOWSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN4O3/c1-3-28-19(26)9-11-25(17-6-4-5-10-22-17)20(27)14-7-8-16-15(12-14)23-18(13-21)24(16)2/h4-8,10,12H,3,9,11,13H2,1-2H3", "smiles": "CCOC(=O)CCN(C(=O)c1ccc2n(C)c(CCl)nc2c1)c1ccccn1"}, {"compound_id": 3220129, "pref_name": "2-CHLORO-5-NITROANILINE", "inchikey": "KWIXNFOTNVKIGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2", "smiles": "Nc1c(Cl)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3443312, "pref_name": "N-(2-CHLOROBENZYLIDENE)(PYRIDIN-3-YL)METHANAMINE", "inchikey": "OCXCBBIBIAMODD-MHWRWJLKSA-N", "inchi": "InChI=1S/C13H11ClN2/c14-13-6-2-1-5-12(13)10-16-9-11-4-3-7-15-8-11/h1-8,10H,9H2/b16-10+", "smiles": "Clc1ccccc1\\C=N\\Cc2cccnc2"}, {"compound_id": 3214860, "pref_name": "TRANS-N-(4-HYDROXYCYCLOHEXYL)ACETAMIDE", "inchikey": "HWAFCRWGGRVEQL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h7-8,11H,2-5H2,1H3,(H,9,10)", "smiles": "O=C(NC1CCC(O)CC1)C"}, {"compound_id": 3460969, "pref_name": "N1,N1'-(DIBENZO[B,J][1,7]PHENANTHROLINE-2,10-DIYLBIS(METHYLENE))BIS(N3,N3-DIMETHYLPROPANE-1,3-DIAMINE)", "inchikey": "NHTBLWMLKNYBKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H40N6/c1-37(2)15-5-13-33-21-23-8-11-30-26(17-23)19-25-9-12-31-28(32(25)36-30)20-27-18-24(7-10-29(27)35-31)22-34-14-6-16-38(3)4/h7-12,17-20,33-34H,5-6,13-16,21-22H2,1-4H3", "smiles": "CN(C)CCCNCc1ccc2nc3c(ccc4nc5ccc(CNCCCN(C)C)cc5cc34)cc2c1"}, {"compound_id": 3211188, "pref_name": "2-ETHYL-2-METHYLOXIRANE", "inchikey": "QZXUQPKFNQQQAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O/c1-3-5(2)4-6-5/h3-4H2,1-2H3", "smiles": "O1CC1(C)CC"}, {"compound_id": 3444324, "pref_name": "2-(HYDROXYMETHYL)-2-((1S,4AS,10AR)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,5,6,7,8,9,10,10A-DODECAHYDROPHENANTHREN-1-YL)PROPANE-1,3-DIOL", "inchikey": "IRVNVNCXKHMXAF-IMBHGHDYSA-N", "inchi": "InChI=1S/C23H40O3/c1-16(2)17-6-8-19-18(12-17)7-9-20-21(19,3)10-5-11-22(20,4)23(13-24,14-25)15-26/h16-17,20,24-26H,5-15H2,1-4H3/t17?,20-,21-,22+/m1/s1", "smiles": "CC(C)C1CCC2=C(CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(CO)(CO)CO)C1"}, {"compound_id": 3258501, "pref_name": "ACETAMIDE, N-[5-(ACETYLOXY)-1-NAPHTHALENYL]-", "inchikey": "RSZZTTIBNGXAEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO3/c1-9(16)15-13-7-3-6-12-11(13)5-4-8-14(12)18-10(2)17/h3-8H,1-2H3,(H,15,16)", "smiles": "CC(=O)Nc1cccc2c1cccc2OC(=O)C"}, {"compound_id": 3250252, "pref_name": "N-(6-OXO-6H-ANTHRA(9,1-CD)ISOTHIAZOL-7-YL)ACETAMIDE", "inchikey": "JNJWDMRFGGSELJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N2O2S/c1-8(19)17-11-6-2-4-9-13(11)16(20)10-5-3-7-12-14(10)15(9)18-21-12/h2-7H,1H3,(H,17,19)", "smiles": "CC(=O)Nc1c2C(=O)c3c4c(snc4c2ccc1)ccc3"}, {"compound_id": 3430286, "pref_name": "1-(4-(3-AMINO-1-METHYL-1H-PYRAZOLO[3,4-C]PYRIDIN-4-YL)PHENYL)-3-(4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL)UREA", "inchikey": "BKNCGPOLFDJCQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F4N6O/c1-31-17-10-27-9-14(18(17)19(26)30-31)11-2-4-12(5-3-11)28-20(32)29-13-6-7-16(22)15(8-13)21(23,24)25/h2-10H,1H3,(H2,26,30)(H2,28,29,32)", "smiles": "Cn1nc(N)c2c(cncc12)c3ccc(NC(=O)Nc4ccc(F)c(c4)C(F)(F)F)cc3"}, {"compound_id": 3212310, "pref_name": "ETHYL 3-(P-ETHYLPHENYL)OXIRANE-2-CARBOXYLATE", "inchikey": "PJNXXWPQNHTLAO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O3/c1-3-9-5-7-10(8-6-9)11-12(16-11)13(14)15-4-2/h5-8,11-12H,3-4H2,1-2H3", "smiles": "O=C(OCC)C1OC1C2=CC=C(C=C2)CC"}, {"compound_id": 3238938, "pref_name": "ETHYL 4-PIPERIDINECARBOXYLATE", "inchikey": "RUJPPJYDHHAEEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h7,9H,2-6H2,1H3", "smiles": "CCOC(=O)C1CCNCC1"}, {"compound_id": 3227051, "pref_name": "HEXADECYL NICOTINATE", "inchikey": "SIYPIMGFUQHRFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-22(24)21-17-16-18-23-20-21/h16-18,20H,2-15,19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)c1cccnc1"}, {"compound_id": 3456757, "pref_name": "1-(3,4-DIHYDRO-3-ISOPROPYL-2-(1H-1,2,4-TRIAZOL-1-YL)QUINAZOLIN-4-YL)PROPAN-2-ONE", "inchikey": "XMAKRNQHQYYURX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N5O/c1-11(2)21-15(8-12(3)22)13-6-4-5-7-14(13)19-16(21)20-10-17-9-18-20/h4-7,9-11,15H,8H2,1-3H3", "smiles": "CC(C)N1C(CC(=O)C)c2ccccc2N=C1n3cncn3"}, {"compound_id": 3197174, "pref_name": "METHYL MERCURY(II) CATION", "inchikey": "DBUXSCUEGJMZAE-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3.Hg/h1H3;/q;+1", "smiles": "C[Hg+]"}, {"compound_id": 3257530, "pref_name": "1,3-DIAMINO-7-(DIETHYLAMINO)-4-METHYLPHENOXAZIN-5-IUM TETRACHLOROZINCATE (2:1)", "inchikey": "IKWVEHNRKKWPIB-UHFFFAOYSA-J", "inchi": "InChI=1/2C17H21N4O.4ClH.Zn/c2*1-4-21(5-2)11-6-7-14-15(8-11)22-17-10(3)12(18)9-13(19)16(17)20-14;;;;;/h2*6-9H,4-5,18-19H2,1-3H3;4*1H;/q2*+1;;;;;+2/p-4/r2C17H21N4O.Cl4Zn/c2*1-4-21(5-2)11-6-7-14-15(8-11)22-17-10(3)12(18)9-13(19)16(17)20-14;1-5(2,3)4/h2*6-9H,4-5,18-19H2,1-3H3;/q2*+1;-2", "smiles": "CCN(CC)c1ccc2nc3c(N)cc(N)c(C)c3[o+]c2c1.CCN(CC)c4ccc5nc6c(N)cc(N)c(C)c6[o+]c5c4.Cl[Zn-2](Cl)(Cl)Cl"}, {"compound_id": 3259994, "pref_name": "1-BENZYL-4-(ISOPROPYLAMINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "MSWWMXGLWBQMNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25N3O/c1-13(2)18-16(15(17)20)8-10-19(11-9-16)12-14-6-4-3-5-7-14/h3-7,13,18H,8-12H2,1-2H3,(H2,17,20)", "smiles": "CC(C)NC1(CCN(Cc2ccccc2)CC1)C(=O)N"}, {"compound_id": 3431178, "pref_name": "DRUPANIN", "inchikey": "HZKNHDLUFBYIQN-VMPITWQZSA-N", "inchi": "InChI=1S/C14H16O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h3-5,7-9,15H,6H2,1-2H3,(H,16,17)/b8-5+", "smiles": "CC(=CCc1cc(\\C=C\\C(=O)O)ccc1O)C"}, {"compound_id": 3209840, "pref_name": "BENZYL N-(4-((4,5-DICYANO-1-(CYANOMETHYL)-1H-IMIDAZOL-2-YL)AZO)PHENYL)-N-METHYLGLYCINATE", "inchikey": "GORZOAWJKSYZIM-ZQHSETAFSA-N", "inchi": "InChI=1S/C23H18N8O2/c1-30(15-22(32)33-16-17-5-3-2-4-6-17)19-9-7-18(8-10-19)28-29-23-27-20(13-25)21(14-26)31(23)12-11-24/h2-10H,12,15-16H2,1H3/b29-28+", "smiles": "CN(CC(=O)OCc1ccccc1)c1ccc(cc1)N=Nc1nc(C#N)c(C#N)n1CC#N"}, {"compound_id": 3218243, "pref_name": "BENZENESULFONIC ACID, PROPYL ESTER", "inchikey": "OCNPXKLQSGAGKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "smiles": "CCCOS(=O)(=O)c1ccccc1"}, {"compound_id": 3218668, "pref_name": "N-DODECYL-D-GLUCONAMIDE", "inchikey": "WUTZOLDBWJNAMI-WCXIOVBPSA-N", "inchi": "InChI=1/C18H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-19-18(25)17(24)16(23)15(22)14(21)13-20/h14-17,20-24H,2-13H2,1H3,(H,19,25)", "smiles": "O=C(NCCCCCCCCCCCC)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3436271, "pref_name": "2-METHOXY-4-[3-(PYRIDIN-2-YL)-[1,2,4]OXADIAZOL-5-YL]-PHENOL", "inchikey": "CZFFDLRDURVWTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O3/c1-19-12-8-9(5-6-11(12)18)14-16-13(17-20-14)10-4-2-3-7-15-10/h2-8,18H,1H3", "smiles": "COc1cc(ccc1O)c2onc(n2)c3ccccn3"}, {"compound_id": 3444904, "pref_name": "DIPHENYL-[1-(PROPANE-2-SULFONYL)-PIPERIDIN-4-YL]-METHANOL", "inchikey": "GPGPCLOVOHFUHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO3S/c1-17(2)26(24,25)22-15-13-20(14-16-22)21(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,23H,13-16H2,1-2H3", "smiles": "CC(C)S(=O)(=O)N1CCC(CC1)C(O)(c2ccccc2)c3ccccc3"}, {"compound_id": 3209540, "pref_name": "3-FLUORO-4-METHOXYBENZONITRILE", "inchikey": "FEEOVAOEPGQDTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6FNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3", "smiles": "COc1ccc(cc1F)C#N"}, {"compound_id": 3199123, "pref_name": "(+/-)-2-(4-CHLORO-2-METHYLPHENOXY)PROPIONIC ACID (MCPP)", "inchikey": "WNTGYJSOUMFZEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)", "smiles": "CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O"}, {"compound_id": 3451275, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-N-TERT-BUTYL-2-BUTYL-4-OXO-3H-IMIDAZO[4,5-C]PYRIDINE-5(4H)-CARBOXAMIDE", "inchikey": "PSDZTDQNKXUFSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N8O2/c1-5-6-11-24-30-23-16-17-36(28(39)31-29(2,3)4)27(38)25(23)37(24)18-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-32-34-35-33-26/h7-10,12-17H,5-6,11,18H2,1-4H3,(H,31,39)(H,32,33,34,35)", "smiles": "CCCCc1nc2C=CN(C(=O)NC(C)(C)C)C(=O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3432468, "pref_name": "ETHYL [(5,7-DICHLORO-1,3-BENZOXAZOL-2-YL)SULFANYL]ACETATE", "inchikey": "HVSMNCJVFGDCGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Cl2NO3S/c1-2-16-9(15)5-18-11-14-8-4-6(12)3-7(13)10(8)17-11/h3-4H,2,5H2,1H3", "smiles": "CCOC(=O)CSc1oc2c(Cl)cc(Cl)cc2n1"}, {"compound_id": 3239011, "pref_name": "SPIROFYLLINE", "inchikey": "DSRGPEAMMDAUGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N6O5/c1-26-20-19(21(32)27(2)22(26)33)29(16-25-20)14-18(31)30-15-24(35-23(30)34)9-12-28(13-10-24)11-8-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3", "smiles": "CN1C(=O)N(C)c2ncn(CC(=O)N3CC4(CCN(CCc5ccccc5)CC4)OC3=O)c2C1=O"}, {"compound_id": 3206401, "pref_name": "N-METHYL-4-ANISIDINE", "inchikey": "JFXDIXYFXDOZIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-9-7-3-5-8(10-2)6-4-7/h3-6,9H,1-2H3", "smiles": "CNc1ccc(OC)cc1"}, {"compound_id": 3258098, "pref_name": "PHYSALIN L", "inchikey": "CUSXWWXXAPEFHY-HRLARMCRSA-N", "inchi": "InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19+,23-,24+,25+,26+,27-,28+/m1/s1", "smiles": "C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@H]3C(=O)[C@]4([C@H]5[C@H](CC[C@@]6([C@]3([C@]2(OC6=O)C)O4)O)[C@]7(C(=O)CC=CC7=C[C@H]5O)C)O)C"}, {"compound_id": 2320921, "pref_name": "DIHYDROSTREPTOMYCIN", "inchikey": "ASXBYYWOLISCLQ-HZYVHMACSA-N", "inchi": "InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1", "smiles": "CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O"}, {"compound_id": 3446557, "pref_name": "3-CHLORO-N-(3-IODO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "YONFVYUNYGNKPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4ClF6IN4O4/c14-6-1-4(12(15,16)17)3-22-11(6)23-9-7(24(26)27)2-5(13(18,19)20)8(21)10(9)25(28)29/h1-3H,(H,22,23)", "smiles": "[O-][N+](=O)c1cc(c(I)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3428558, "pref_name": "(13AS)-ETHYL 9-OXO-7-((TRIMETHYLSILYL)ETHYNYL)-11,12,13,13A-TETRAHYDRO-9H-BENZO[E]IMIDAZO[5,1-C]PYRROLO[1,2-A][1,4]DIAZEPINE-1-CARBOXYLATE ", "inchikey": "UDLTUJYBFNCMJX-SFHVURJKSA-N", "inchi": "InChI=1S/C22H25N3O3Si/c1-5-28-22(27)19-20-18-7-6-11-24(18)21(26)16-13-15(10-12-29(2,3)4)8-9-17(16)25(20)14-23-19/h8-9,13-14,18H,5-7,11H2,1-4H3/t18-/m0/s1", "smiles": "CCOC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(ccc24)C#C[Si](C)(C)C"}, {"compound_id": 3213300, "pref_name": "4-METHYL-1-(3-OXO-3H-NAPHTHO[2,1-B]PYRAN-2-YL)-1H-1,2,4-TRIAZOLIUM METHYL SULPHATE", "inchikey": "AYNBKCZAEFIFAV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N3O2.CH4O4S/c1-18-9-17-19(10-18)14-8-13-12-5-3-2-4-11(12)6-7-15(13)21-16(14)20;1-5-6(2,3)4/h2-9H,10H2,1H3;1H3,(H,2,3,4)", "smiles": "O=C1OC2=CC=C3C=CC=CC3=C2C=C1[NH+]4N=CN(C)C4.O=S(=O)([O-])OC"}, {"compound_id": 3454989, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-NITROBENZOYL)BENZOHYDRAZIDE", "inchikey": "RNBWAEDCPRUHDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O4/c1-18(2,3)21(17(24)14-6-4-5-7-15(14)19)20-16(23)12-8-10-13(11-9-12)22(25)26/h4-11H,1-3H3,(H,20,23)", "smiles": "CC(C)(C)N(NC(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)c2ccccc2Cl"}, {"compound_id": 3459281, "pref_name": "ISO-PROPYL-4-(1-ALLYL-6-CHLORO-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-AMINO-5,10-DIOXO-5,10-DIHYDRO-4HBENZO[G]CHROMENE-3-CARBOXYLATE", "inchikey": "JDRAWYASFLKQNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H23ClN2O6/c1-4-11-32-20-10-9-16(30)12-15(20)13-19(28(32)35)21-22-24(33)17-7-5-6-8-18(17)25(34)26(22)38-27(31)23(21)29(36)37-14(2)3/h4-10,12-14,21H,1,11,31H2,2-3H3", "smiles": "CC(C)OC(=O)C1=C(N)OC2=C(C1C3=Cc4cc(Cl)ccc4N(CC=C)C3=O)C(=O)c5ccccc5C2=O"}, {"compound_id": 2133195, "pref_name": "CLOPIDOGREL", "inchikey": "GKTWGGQPFAXNFI-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1", "smiles": "COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1"}, {"compound_id": 3194482, "pref_name": "2-BROMO-1,3-DIMETHYL-5-(3-(METHYLSULFONYL)PROPOXY)BENZENE", "inchikey": "BCNCIMZVAMSCOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17BrO3S/c1-9-7-11(8-10(2)12(9)13)16-5-4-6-17(3,14)15/h7-8H,4-6H2,1-3H3", "smiles": "Cc1cc(OCCCS(C)(=O)=O)cc(C)c1Br"}, {"compound_id": 3445768, "pref_name": "5'-AMINO-4-METHANESULFONYL-1,1':3',1''-TERPHENYL", "inchikey": "WENKTMFOOJVDSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO2S/c1-23(21,22)19-9-7-15(8-10-19)17-11-16(12-18(20)13-17)14-5-3-2-4-6-14/h2-13H,20H2,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2cc(N)cc(c2)c3ccccc3"}, {"compound_id": 3426835, "pref_name": "5-(((1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(4-CARBOXY-3,3-DIMETHYLBUTANOYLOXY)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)-3,3-DIMETHYL-5-OXOPENTANOIC ACID ", "inchikey": "IAHVBJRLRIAWBQ-XQGDTMAASA-N", "inchi": "InChI=1S/C44H72O8/c1-27(2)28-14-19-44(26-51-35(49)24-38(3,4)22-33(45)46)21-20-42(10)29(37(28)44)12-13-31-41(9)17-16-32(40(7,8)30(41)15-18-43(31,42)11)52-36(50)25-39(5,6)23-34(47)48/h27-32,37H,12-26H2,1-11H3,(H,45,46)(H,47,48)/t28-,29+,30-,31+,32-,37+,41-,42+,43+,44+/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@]2(COC(=O)CC(C)(C)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 3441293, "pref_name": "N'1,N'4-BIS(4-METHOXYBENZYLIDENE)PIPERAZINE-1,4-BIS(CARBOTHIOHYDRAZIDE)", "inchikey": "XQZUHJIKMOJVBU-DFEHQXHXSA-N", "inchi": "InChI=1S/C22H26N6O2S2/c1-29-19-7-3-17(4-8-19)15-23-25-21(31)27-11-13-28(14-12-27)22(32)26-24-16-18-5-9-20(30-2)10-6-18/h3-10,15-16H,11-14H2,1-2H3,(H,25,31)(H,26,32)/b23-15+,24-16+", "smiles": "COc1ccc(\\C=N\\NC(=S)N2CCN(CC2)C(=S)N\\N=C\\c3ccc(OC)cc3)cc1"}, {"compound_id": 3228630, "pref_name": "2-CHLOROMETHYL 2-(TRIMETHYLSILYL)ETHYL ETHER", "inchikey": "BPXKZEMBEZGUAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15ClOSi/c1-9(2,3)5-4-8-6-7/h4-6H2,1-3H3", "smiles": "C[Si](C)(C)CCOCCl"}, {"compound_id": 3245790, "pref_name": "1,1'-BIPHENYL, 3-IODO-", "inchikey": "KAQUBIATNWQNRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9I/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H", "smiles": "Ic1cc(ccc1)c1ccccc1"}, {"compound_id": 3213698, "pref_name": "TRAMADOL MET 24 -568", "inchikey": "NUEKPBALNJJPJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H40N2O11/c1-29(2)14-16-7-4-5-12-27(16,15-8-6-9-17(13-15)38-3)40-26-22(34)20(32)21(33)23(39-26)24(35)28-18(25(36)37)10-11-19(30)31/h6,8-9,13,16,18,20-23,26,32-34H,4-5,7,10-12,14H2,1-3H3,(H,28,35)(H,30,31)(H,36,37)", "smiles": "C1(C(CN(C)C)CCCC1)(OC3OC(C(NC(CCC(O)=O)C(O)=O)=O)C(O)C(O)C3O)c2cc(OC)ccc2"}, {"compound_id": 3217981, "pref_name": "ETHYL METHYL ETHER", "inchikey": "XOBKSJJDNFUZPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3", "smiles": "CCOC"}, {"compound_id": 3437392, "pref_name": "2-(3-(4-(DIMETHYLAMINO)BENZYLIDENE)-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "WADMOCWOSXNEOW-LFIBNONCSA-N", "inchi": "InChI=1S/C21H22N2O3/c1-14-5-4-6-18-20(14)23(13-19(24)25)12-16(21(18)26)11-15-7-9-17(10-8-15)22(2)3/h4-11H,12-13H2,1-3H3,(H,24,25)/b16-11+", "smiles": "CN(C)c1ccc(\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O)cc1"}, {"compound_id": 2324345, "pref_name": "RIVOCERANIB", "inchikey": "WPEWQEMJFLWMLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)", "smiles": "N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1"}, {"compound_id": 3218297, "pref_name": "1,3,5-TRIAZIN-2(1H)-ONE, 4-((1,1-DIMETHYLETHYL)AMINO)-6-(ETHYLAMINO)-", "inchikey": "OYTCZOJKXCTBHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)", "smiles": "CCNC1=NC(O)=NC(NC(C)(C)C)=N1"}, {"compound_id": 3443564, "pref_name": "2-[4-(D(+)-TRANS-3,4-DIHYDRO-2,2-DIMETHYL-3-PHENYL-7-METHOXYBEZOPYRAN-4-YL)-PHENOXY]PROPIONIC ACID", "inchikey": "AAODLIJXTSCUSH-WYSNEBGWSA-N", "inchi": "InChI=1S/C27H28O5/c1-17(26(28)29)31-20-12-10-18(11-13-20)24-22-15-14-21(30-4)16-23(22)32-27(2,3)25(24)19-8-6-5-7-9-19/h5-17,24-25H,1-4H3,(H,28,29)/t17?,24-,25+/m0/s1", "smiles": "COc1ccc2[C@@H]([C@@H](c3ccccc3)C(C)(C)Oc2c1)c4ccc(OC(C)C(=O)O)cc4"}, {"compound_id": 3216531, "pref_name": "VOBTUSINE", "inchikey": "IIMPGJMHQMBXKL-OPDPKHDKSA-N", "inchi": "InChI=1/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3", "smiles": "O=C(OC)C1=C2NC=3C=CC=CC3C24CCN5CC6(CN7C=8C(OC)=CC=CC8C9%10CCN%11CCC%12OCCC%12(CC(C6)C79O)C%11%10)C%13OCCC%13(C1)C54"}, {"compound_id": 2128479, "pref_name": "TIRASEMTIV", "inchikey": "RSQGZEAXODVTOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)", "smiles": "C#Cc1cnc2nc(O)n(C(CC)CC)c2n1"}, {"compound_id": 3251235, "pref_name": "PHENOL, 2,4-DIOCTYL-", "inchikey": "RLMZELPHRPTNJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O/c1-3-5-7-9-11-13-15-20-17-18-22(23)21(19-20)16-14-12-10-8-6-4-2/h17-19,23H,3-16H2,1-2H3", "smiles": "CCCCCCCCc1ccc(O)c(CCCCCCCC)c1"}, {"compound_id": 2320295, "pref_name": "ATECEGATRAN METOXIL", "inchikey": "XSNMGLZVFNDDPW-ZWKOTPCHSA-N", "inchi": "InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)/t17-,18+/m0/s1", "smiles": "CONC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](O)c2cc(Cl)cc(OC(F)F)c2)cc1"}, {"compound_id": 3232742, "pref_name": "6-ETHYLCHRYSENE", "inchikey": "ZJSYTTGSPQNXKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16/c1-2-14-13-20-17-9-4-3-7-15(17)11-12-19(20)18-10-6-5-8-16(14)18/h3-13H,2H2,1H3", "smiles": "CCc1cc2c3ccccc3ccc2c2ccccc12"}, {"compound_id": 3213225, "pref_name": "4,7,10,13-TETRAOXATETRADECAN-2-OL", "inchikey": "IXMBFXZUCVOLMS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O5/c1-10(11)9-15-8-7-14-6-5-13-4-3-12-2/h10-11H,3-9H2,1-2H3", "smiles": "OC(C)COCCOCCOCCOC"}, {"compound_id": 3212434, "pref_name": "1-HEXANOL", "inchikey": "ZSIAUFGUXNUGDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3", "smiles": "CCCCCCO"}, {"compound_id": 3251735, "pref_name": "3,5-DIBROMO-4-METHYLANISOLE", "inchikey": "BZRKRRXRNGVEIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Br2O/c1-5-7(9)3-6(11-2)4-8(5)10/h3-4H,1-2H3", "smiles": "COc1cc(Br)c(C)c(Br)c1"}, {"compound_id": 3195503, "pref_name": "CYCLOPENTANAMINE", "inchikey": "NISGSNTVMOOSJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2", "smiles": "NC1CCCC1"}, {"compound_id": 3443633, "pref_name": "7,7-DIMETHYL-4-(2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "OHGKSMHJDIYRLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O2S/c1-19(2)8-13-15(14(23)9-19)16(22-18(25)21-13)11-7-10-5-3-4-6-12(10)20-17(11)24/h3-7,16H,8-9H2,1-2H3,(H,20,24)(H2,21,22,25)", "smiles": "CC1(C)CC2=C(C(NC(=S)N2)C3=Cc4ccccc4NC3=O)C(=O)C1"}, {"compound_id": 3243406, "pref_name": "MALEIMIDE, N-METHYL-", "inchikey": "SEEYREPSKCQBBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO2/c1-6-4(7)2-3-5(6)8/h2-3H,1H3", "smiles": "CN1C(=O)C=CC1=O"}, {"compound_id": 3244604, "pref_name": "3,5-DICHLORO-4-OXO-4H-PYRIDINE-1-ACETIC ACID", "inchikey": "MFMXEEQESUEMSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)", "smiles": "[O-]C(=O)Cn1cc(Cl)c(=O)c(Cl)c1"}, {"compound_id": 3448649, "pref_name": "3-PHENYL(PROPOXY)THIOPHOSPHORYLAMIDO-2-(2',3',4',6'-TETRA-O-ACETYL-BETA-D-GLUCOPYRANOSYL-1'-IMINO)THIAZOLIDINE-4-ONE", "inchikey": "RDMWKZXHQBANHU-NWVZUMQYSA-N", "inchi": "InChI=1S/C26H34N3O11PS2/c1-6-12-36-41(42,19-10-8-7-9-11-19)28-29-21(34)14-43-26(29)27-25-24(39-18(5)33)23(38-17(4)32)22(37-16(3)31)20(40-25)13-35-15(2)30/h7-11,20,22-25H,6,12-14H2,1-5H3,(H,28,42)/b27-26+/t20-,22-,23+,24-,25-,41?/m1/s1", "smiles": "CCCOP(=S)(NN1C(=O)CS/C/1=N/[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)c3ccccc3"}, {"compound_id": 3206010, "pref_name": "BICYCLO[2.2.1]HEPTANE-2,2-DIMETHANOL", "inchikey": "RGXKKPWZFFCHNE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c10-5-9(6-11)4-7-1-2-8(9)3-7/h7-8,10-11H,1-6H2", "smiles": "OCC1(CO)CC2CCC1C2"}, {"compound_id": 3210234, "pref_name": "BARBITURIC ACID, 1,3,5-TRIMETHYL-", "inchikey": "OTSKHUNLOQPIGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O3/c1-4-5(10)8(2)7(12)9(3)6(4)11/h4H,1-3H3", "smiles": "CC1C(=O)N(C)C(=O)N(C)C1=O"}, {"compound_id": 3459422, "pref_name": "4-CHLORO-N'-(1-(4-NITROPHENYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBONYLOXY)BENZIMIDAMIDE", "inchikey": "SZFCJTZLVRJGHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11ClF3N5O4/c19-11-3-1-10(2-4-11)16(23)25-31-17(28)14-9-24-26(15(14)18(20,21)22)12-5-7-13(8-6-12)27(29)30/h1-9H,(H2,23,25)", "smiles": "N\\C(=N/OC(=O)c1cnn(c2ccc(cc2)[N+](=O)[O-])c1C(F)(F)F)\\c3ccc(Cl)cc3"}, {"compound_id": 3232173, "pref_name": "DODECANOIC ACID, 2-(2-HYDROXYETHOXY)ETHYL ESTER", "inchikey": "WGIMXKDCVCTHGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-16(18)20-15-14-19-13-12-17/h17H,2-15H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCCOCCO"}, {"compound_id": 3235737, "pref_name": "2,2-BIS(BROMOMETHYL)-3-CHLOROPROPYL BIS[2-CHLORO-1-(CHLOROMETHYL)ETHYL] PHOSPHATE", "inchikey": "XPNOZWKYSGBXLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18Br2Cl5O4P/c12-5-11(6-13,7-18)8-20-23(19,21-9(1-14)2-15)22-10(3-16)4-17/h9-10H,1-8H2", "smiles": "ClCC(CCl)OP(=O)(OCC(CCl)(CBr)CBr)OC(CCl)CCl"}, {"compound_id": 3434801, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL 4-CYANOBENZOATE", "inchikey": "OZDFTRPEQAXTDV-ZWCUEREDSA-N", "inchi": "InChI=1S/C22H19NO5/c1-13-17(27-20(24)15-5-3-14(11-23)4-6-15)7-9-22(2)18(13)21(25)28-19(22)16-8-10-26-12-16/h3-6,8,10,12,17,19H,7,9H2,1-2H3/t17-,19+,22-/m1/s1", "smiles": "CC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@H]1OC(=O)c4ccc(cc4)C#N"}, {"compound_id": 3256532, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-HYDROXY-5-[[4-[[5-HYDROXY-6-[(4-METHOXY-2-SULFOPHENYL)AZO]-7-SULFO-2-NAPHTHALENYL]AMINO]-6-(4-MORPHOLINYL)-1,3,5-TRIAZIN-2-YL]AMINO]-3-[(2-SULFOPHENYL)AZO]-, PENTASODIUM SALT", "inchikey": "MZCYQFGVCVZZLQ-UHFFFAOYSA-I", "inchi": "InChI=1/C40H34N10O19S5.5Na/c1-68-23-7-9-27(30(18-23)72(59,60)61)47-48-34-31(73(62,63)64)16-20-14-22(6-8-25(20)36(34)51)41-38-43-39(45-40(44-38)50-10-12-69-13-11-50)42-28-19-24(70(53,54)55)15-21-17-32(74(65,66)67)35(37(52)33(21)28)49-46-26-4-2-3-5-29(26)71(56,57)58;;;;;/h2-9,14-19,51-52H,10-13H2,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,41,42,43,44,45);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C=C(C(N=NC=3C=CC=CC3S(=O)(=O)[O-])=C(O)C2C(=C1)NC4=NC(=NC(=N4)N5CCOCC5)NC=6C=CC7=C(O)C(N=NC8=CC=C(OC)C=C8S(=O)(=O)[O-])=C(C=C7C6)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3231142, "pref_name": "[[2-[2-(ISOBUTOXY)ETHOXY]ETHOXY]METHYL]OXIRANE", "inchikey": "YZVDZGBALSHCNY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O4/c1-10(2)7-13-5-3-12-4-6-14-8-11-9-15-11/h10-11H,3-9H2,1-2H3", "smiles": "O(CCOCC1OC1)CCOCC(C)C"}, {"compound_id": 3459311, "pref_name": "3-(3-(7-CHLOROQUINOLIN-4-YLAMINO)PROPYL)-2-(4-METHOXYPHENYL)-1,3-THIAZINAN-4-ONE", "inchikey": "KXDQEOUBPORBEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24ClN3O2S/c1-29-18-6-3-16(4-7-18)23-27(22(28)10-14-30-23)13-2-11-25-20-9-12-26-21-15-17(24)5-8-19(20)21/h3-9,12,15,23H,2,10-11,13-14H2,1H3,(H,25,26)", "smiles": "COc1ccc(cc1)C2SCCC(=O)N2CCCNc3ccnc4cc(Cl)ccc34"}, {"compound_id": 3201276, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 5 EO", "inchikey": "VQVGYZWLAAHTAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-34-19-21-36-23-25-38-26-24-37-22-20-35-18-16-30(33)39-28-29(32)27-31/h29,31-32H,2-28H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3442742, "pref_name": "ETHYL 3-((3AR,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(12-(1-((3AS,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-ETHOXY-3-OXOPROPYLAMINO)DODECYLAMINO)PROPANOATE", "inchikey": "OSDYWDMFDZZUEY-PAMJSBPQSA-N", "inchi": "InChI=1S/C50H76N2O12/c1-7-55-39(53)31-37(41-43(57-33-35-25-19-17-20-26-35)45-47(59-41)63-49(3,4)61-45)51-29-23-15-13-11-9-10-12-14-16-24-30-52-38(32-40(54)56-8-2)42-44(58-34-36-27-21-18-22-28-36)46-48(60-42)64-50(5,6)62-46/h17-22,25-28,37-38,41-48,51-52H,7-16,23-24,29-34H2,1-6H3/t37?,38?,41?,42?,43-,44+,45+,46-,47+,48-", "smiles": "CCOC(=O)CC(NCCCCCCCCCCCCNC(CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc3ccccc3)C4O[C@H]5OC(C)(C)O[C@H]5[C@@H]4OCc6ccccc6"}, {"compound_id": 3452375, "pref_name": "2-(3-(3,4-DIMETHOXYPHENYL)-5-(5-(2-METHYL-6-NITROPHENYL)FURAN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-4-(4-NITROPHENYL)THIAZOLE", "inchikey": "ZBPTXXZEEYDGLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H25N5O7S/c1-18-5-4-6-24(36(39)40)30(18)28-14-13-26(43-28)25-16-22(20-9-12-27(41-2)29(15-20)42-3)33-34(25)31-32-23(17-44-31)19-7-10-21(11-8-19)35(37)38/h4-15,17,25H,16H2,1-3H3", "smiles": "COc1ccc(cc1OC)C2=NN(C(C2)c3oc(cc3)c4c(C)cccc4[N+](=O)[O-])c5nc(cs5)c6ccc(cc6)[N+](=O)[O-]"}, {"compound_id": 3236301, "pref_name": "1-CHLORO-2-(CHLOROMETHYL)-3-FLUOROBENZENE", "inchikey": "MJGOLNNLNQQIHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2F/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2", "smiles": "Fc1cccc(Cl)c1CCl"}, {"compound_id": 3249342, "pref_name": "BENZAMIDE, O-PROPOXY-", "inchikey": "FAVIQMSTEFBUJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H2,11,12)", "smiles": "CCCOc1c(cccc1)C(=O)N"}, {"compound_id": 3455688, "pref_name": "N-ISOPROPOXY-2-((5-METHYL-4,5-DIHYDROISOXAZOL-3-YL)METHYLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "FECOSXIXIYAYQU-XNTDXEJSSA-N", "inchi": "InChI=1S/C11H16N4O3/c1-7(2)17-15-10(5-12)11(16)13-6-9-4-8(3)18-14-9/h7-8H,4,6H2,1-3H3,(H,13,16)/b15-10+", "smiles": "CC(C)O\\N=C(/C#N)\\C(=O)NCC1=NOC(C)C1"}, {"compound_id": 3205115, "pref_name": "ETHYL TRISILOXANE", "inchikey": "HLPWCQDWRYCGLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H26O2Si3/c1-9-14(8,10-12(2,3)4)11-13(5,6)7/h9H2,1-8H3", "smiles": "CC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C"}, {"compound_id": 3245849, "pref_name": "TAXACIN", "inchikey": "QSCIDKJZGZYKSP-KCCIQLONSA-N", "inchi": "InChI=1S/C44H48O15/c1-24-32(59-35(50)19-18-29-14-10-8-11-15-29)21-34(55-25(2)45)43(23-53-40(51)30-16-12-9-13-17-30)36(24)37(56-26(3)46)31-20-33(49)42(7)44(52,41(31,6)22-54-42)39(58-28(5)48)38(43)57-27(4)47/h8-19,31-32,34,36-39,52H,1,20-23H2,2-7H3/b19-18+/t31-,32-,34-,36-,37+,38-,39-,41-,42+,43+,44-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)/C=C/C6=CC=CC=C6"}, {"compound_id": 3229548, "pref_name": "ETHYL 4-((1-((4-FLUOROPHENYL)METHYL)-1H-BENZIMIDAZOL-2-YL)AMINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "MMPSFTZVUMTCKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25FN4O2/c1-2-29-22(28)26-13-11-18(12-14-26)24-21-25-19-5-3-4-6-20(19)27(21)15-16-7-9-17(23)10-8-16/h3-10,18H,2,11-15H2,1H3,(H,24,25)", "smiles": "CCOC(=O)N1CCC(CC1)Nc1nc2c(cccc2)n1Cc1ccc(F)cc1"}, {"compound_id": 3256678, "pref_name": "(\u00b1)-N-(TETRAHYDRO-2,5-DIOXO-3-FURYL)ACETAMIDE", "inchikey": "JMQITILRHSGUCB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7NO4/c1-3(8)7-4-2-5(9)11-6(4)10/h4H,2H2,1H3,(H,7,8)", "smiles": "O=C1OC(=O)C(NC(=O)C)C1"}, {"compound_id": 3231284, "pref_name": "C12 ALCOHOL, 8 EO 1 T-BUO", "inchikey": "WMRSDJPKCQOQPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O10/c1-32(2,3)42-16-13-11-9-7-5-4-6-8-10-12-15-34-18-20-36-22-24-38-26-28-40-30-31-41-29-27-39-25-23-37-21-19-35-17-14-33/h33H,4-31H2,1-3H3", "smiles": "CC(C)(C)OCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3427931, "pref_name": "7-HYDROXYFLAVANONE", "inchikey": "SWAJPHCXKPCPQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2", "smiles": "Oc1ccc2C(=O)CC(Oc2c1)c3ccccc3"}, {"compound_id": 3214804, "pref_name": "3-METHYL-2-(P-TOLYL)PYRIDINE", "inchikey": "RYRDKQYQAMRCHF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13N/c1-10-5-7-12(8-6-10)13-11(2)4-3-9-14-13/h3-9H,1-2H3", "smiles": "N=1C=CC=C(C1C=2C=CC(=CC2)C)C"}, {"compound_id": 3256216, "pref_name": "2-[{4-[(E)-(2,6-DICHLORO-4-NITROPHENYL)DIAZENYL]PHENYL}(ETHYL)AMINO]-N,N,N-TRIMETHYLETHANAMINIUM CHLORIDE", "inchikey": "KAPMUXBQCAXXIQ-PGCQSHBKSA-M", "inchi": "InChI=1S/C19H24Cl2N5O2/c1-5-24(10-11-26(2,3)4)15-8-6-14(7-9-15)22-23-19-17(20)12-16(25(27)28)13-18(19)21/h6-9,12-13H,5,10-11H2,1-4H3/q+1/b23-22+", "smiles": "[Cl-].CCN(CC[N+](C)(C)C)C1=CC=C(C=C1)N=NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O"}, {"compound_id": 2321011, "pref_name": "DOBESILIC ACID", "inchikey": "IKQCSJBQLWJEPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)", "smiles": "O=S(=O)(O)c1cc(O)ccc1O"}, {"compound_id": 3220297, "pref_name": "TETRAVINYLSTANNANE", "inchikey": "MZIYQMVHASXABC-UHFFFAOYSA-N", "inchi": "InChI=1/4C2H3.Sn/c4*1-2;/h4*1H,2H2;/rC8H12Sn/c1-5-9(6-2,7-3)8-4/h5-8H,1-4H2", "smiles": "C=C[Sn](C=C)(C=C)C=C"}, {"compound_id": 3439931, "pref_name": "N,N-BIS(2-HYDROXYETHYL)PALMITAMIDE", "inchikey": "VJESJEJNMGVQLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)21(16-18-22)17-19-23/h22-23H,2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)N(CCO)CCO"}, {"compound_id": 3452870, "pref_name": "4-AMINO-N'-[3-IODOPHENYLMETHYLIDENE]BUTANEHYDRAZIDE", "inchikey": "SQHIWBHBJDMJDF-RIYZIHGNSA-N", "inchi": "InChI=1S/C11H14IN3O/c12-10-4-1-3-9(7-10)8-14-15-11(16)5-2-6-13/h1,3-4,7-8H,2,5-6,13H2,(H,15,16)/b14-8+", "smiles": "NCCCC(=O)N\\N=C\\c1cccc(I)c1"}, {"compound_id": 3439334, "pref_name": "N-BUTYL 5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-2H-1,2,3-TRIAZOLE-2-CARBOXYLATE", "inchikey": "MCHNDZMEVNJZPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16Cl3N3O2/c1-2-3-10-27-19(26)25-23-17(12-4-6-13(20)7-5-12)18(24-25)15-9-8-14(21)11-16(15)22/h4-9,11H,2-3,10H2,1H3", "smiles": "CCCCOC(=O)n1nc(c2ccc(Cl)cc2)c(n1)c3ccc(Cl)cc3Cl"}, {"compound_id": 3237394, "pref_name": "MYOSCORPINE", "inchikey": "MVWPTZQHBOWRTF-MVEITQORSA-N", "inchi": "InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16-,17-,20+/m1/s1", "smiles": "CC=C(/C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)O)[C@H]12"}, {"compound_id": 3210301, "pref_name": "(1S)-1-(FORMYLCARBAMOYL)-2-(4-{[(2S)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-YL]METHOXY}PHENYL)ETHANE-1-SULFINIC ACID", "inchikey": "XIINUBVMVMENJH-RDPSFJRHSA-N", "inchi": "InChI=1S/C24H29NO7S/c1-14-15(2)22-19(16(3)21(14)27)9-10-24(4,32-22)12-31-18-7-5-17(6-8-18)11-20(33(29)30)23(28)25-13-26/h5-8,13,20,27H,9-12H2,1-4H3,(H,29,30)(H,25,26,28)/t20-,24-/m0/s1", "smiles": "Cc1c(C)c2c(CC[C@@](C)(COc3ccc(cc3)C[C@@H](C(=O)N=CO)S(=O)O)O2)c(C)c1O"}, {"compound_id": 3255705, "pref_name": "TRIPALMITIN", "inchikey": "PVNIQBQSYATKKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3215577, "pref_name": "3-[[6-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-\u00df-D-GLUCOPYRANOSYL]OXY]-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-4-YL MONO(PROPYLSULPHATE), SODIUM SALT", "inchikey": "QRVNCUADNVGUMH-ZCTRZOMISA-N", "inchi": "InChI=1S/C30H38O20S/c1-3-18(50-51(42,43)44)30(41)19-15(34)7-12(31)8-16(19)47-26(11-4-5-13(32)14(33)6-11)27(30)49-29-25(40)23(38)21(36)17(48-29)9-45-28-24(39)22(37)20(35)10(2)46-28/h4-8,10,17-18,20-25,28-29,31-41H,3,9H2,1-2H3,(H,42,43,44)/t10-,17+,18?,20-,21+,22+,23-,24+,25+,28+,29-,30?/m0/s1", "smiles": "[Na+].CCC(O[S]([O-])(=O)=O)C1(O)C(=C(Oc2cc(O)cc(O)c12)c3ccc(O)c(O)c3)O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O"}, {"compound_id": 3460991, "pref_name": "CATECHIN TETRAMETHYLETHER", "inchikey": "GKPNPQODFXMCGO-IFXJQAMLSA-N", "inchi": "InChI=1S/C19H22O6/c1-21-12-8-16(23-3)13-10-14(20)19(25-17(13)9-12)11-5-6-15(22-2)18(7-11)24-4/h5-9,14,19-20H,10H2,1-4H3/t14-,19+/m0/s1", "smiles": "COc1cc(OC)c2C[C@H](O)[C@H](Oc2c1)c3ccc(OC)c(OC)c3"}, {"compound_id": 3212905, "pref_name": "ISONICOTINAMIDE", "inchikey": "VFQXVTODMYMSMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)", "smiles": "NC(=O)c1ccncc1"}, {"compound_id": 3436032, "pref_name": "(2R,5R)-N-(2-PHENOXYETHYL)-5-PHENYL-1,4-DIOXAN-2-AMINE", "inchikey": "HCAVXZVADQBRJP-ZWKOTPCHSA-N", "inchi": "InChI=1S/C18H21NO3/c1-3-7-15(8-4-1)17-13-22-18(14-21-17)19-11-12-20-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+/m0/s1", "smiles": "C(COc1ccccc1)N[C@H]2CO[C@@H](CO2)c3ccccc3"}, {"compound_id": 3446142, "pref_name": "3-[(2-(4-METHYLPHENYL)HYDRAZONO)METHYL]-4A,5,6,7,8,8A-HEXAHYDRO-2(1H)-QUINOXALINONE", "inchikey": "CPTFYBWUMDFNJT-LICLKQGHSA-N", "inchi": "InChI=1S/C16H20N4O/c1-11-6-8-12(9-7-11)20-17-10-15-16(21)19-14-5-3-2-4-13(14)18-15/h6-10,13-14,20H,2-5H2,1H3,(H,19,21)/b17-10+", "smiles": "Cc1ccc(N\\N=C\\C2=NC3CCCCC3NC2=O)cc1"}, {"compound_id": 3440949, "pref_name": "6,9-DIMETHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "QNPVLQFJOXVZNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O/c1-8-4-3-5-9-10-6-13(2,18-11(8)9)17-12(16-10)15-7-14/h3-5,10H,6H2,1-2H3,(H2,15,16,17)", "smiles": "Cc1cccc2C3CC(C)(N\\C(=N/C#N)\\N3)Oc12"}, {"compound_id": 3451520, "pref_name": "4-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-1-(4-NITROPHENYL)-1H-PYRAZOLE", "inchikey": "ORZZAUFJTZZVCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9F6N3O2/c18-16(19,20)12-5-10(6-13(7-12)17(21,22)23)11-8-24-25(9-11)14-1-3-15(4-2-14)26(27)28/h1-9H", "smiles": "[O-][N+](=O)c1ccc(cc1)n2cc(cn2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3432007, "pref_name": "SID26666325 ", "inchikey": "IKBBUEQKYXSPPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O4S2/c13-21(17,18)9-5-3-8(4-6-9)14-12(20)15-11(16)10-2-1-7-19-10/h1-7H,(H2,13,17,18)(H2,14,15,16,20)", "smiles": "NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2occc2)cc1"}, {"compound_id": 3222134, "pref_name": "2,3,4-TRICHLORO-1-BUTENE", "inchikey": "WZUZDBPJFHQVJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5Cl3/c1-3(6)4(7)2-5/h4H,1-2H2", "smiles": "ClCC(Cl)C(Cl)=C"}, {"compound_id": 3447878, "pref_name": "WERNERIACHROMENE", "inchikey": "AOZKTJDXDYSFAE-FNORWQNLSA-N", "inchi": "InChI=1S/C15H16O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4-10H,1-3H3/b7-5+", "smiles": "COC(=O)\\C=C\\c1ccc2OC(C)(C)C=Cc2c1"}, {"compound_id": 3435795, "pref_name": "5-(2-(PHENYLTHIO)PHENYL)-1,3,4-OXADIAZOLE-2(3H)-THIONE", "inchikey": "NPCIJLWKRFYSHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2OS2/c18-14-16-15-13(17-14)11-8-4-5-9-12(11)19-10-6-2-1-3-7-10/h1-9H,(H,16,18)", "smiles": "S=C1NN=C(O1)c2ccccc2Sc3ccccc3"}, {"compound_id": 3432689, "pref_name": "2-[(2-(2-METHYL-3-(2-METHYLPHENYL)-4(3H)-QUINAZOLIN-8-YLOXY)ACETYL)]HYDRAZINCARBOXAMIDE ", "inchikey": "BBGYHCODWNJTHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N5O4/c1-11-6-3-4-8-14(11)24-12(2)21-17-13(18(24)26)7-5-9-15(17)28-10-16(25)22-23-19(20)27/h3-9H,10H2,1-2H3,(H,22,25)(H3,20,23,27)", "smiles": "CC1=Nc2c(OCC(=O)NNC(=O)N)cccc2C(=O)N1c3ccccc3C"}, {"compound_id": 3204408, "pref_name": "2-NONENE, 1,1'-OXYBIS-", "inchikey": "BRQPOXYJCYNNRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-18H2,1-2H3/b15-13+,16-14+", "smiles": "CCCCCC/C=C/COC/C=C/CCCCCC"}, {"compound_id": 3203308, "pref_name": "1-PHENYLOCTADECAN-1-ONE", "inchikey": "DBLXXVQTWJFJFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)c1ccccc1"}, {"compound_id": 3433368, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-6-(BUTAN-2-YL)-24'-HYDROXY-21'-(METHOXYIMINO)-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 4-FLUOROBENZOATE", "inchikey": "QMWLJVPKAMIBQW-SGUYWCPXSA-N", "inchi": "InChI=1S/C49H66FNO12/c1-10-27(2)43-30(5)20-21-48(63-43)25-37-23-36(62-48)19-14-29(4)42(60-40-24-39(55-8)44(32(7)58-40)61-46(52)33-15-17-35(50)18-16-33)28(3)12-11-13-34-26-57-45-41(51-56-9)31(6)22-38(47(53)59-37)49(34,45)54/h11-18,22,27-28,30,32,36-40,42-45,54H,10,19-21,23-26H2,1-9H3/b12-11+,29-14+,34-13+,51-41+/t27?,28-,30-,32-,36+,37-,38-,39-,40-,42-,43+,44-,45+,48+,49+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)c5ccc(F)cc5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7\\C(=N\\OC)\\C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3243722, "pref_name": "VISNAGIN", "inchikey": "NZVQLVGOZRELTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3", "smiles": "COc1c2c(=O)cc(C)oc2cc2c1cco2"}, {"compound_id": 3249153, "pref_name": "CI-959", "inchikey": "TVVXHFWWAYXBNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5O3S/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14/h4-7H,1-3H3,(H2,15,16,17,18,19,20)", "smiles": "CC(C)OC1=C(SC2=C1C=C(C=C2)OC)C(=O)NC3=NNN=N3"}, {"compound_id": 2319571, "pref_name": "TESMILIFENE", "inchikey": "NFIXBCVWIPOYCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3", "smiles": "CCN(CC)CCOc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3219304, "pref_name": "2,2'-((2-((2-HYDROXYETHYL)AMINO)ETHYL)IMINO)BISETHANOL", "inchikey": "AJTNPTIVLIQFSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2O3/c11-6-2-9-1-3-10(4-7-12)5-8-13/h9,11-13H,1-8H2", "smiles": "OCCNCCN(CCO)CCO"}, {"compound_id": 3229723, "pref_name": "3-HYDROXYBENZO[A]PYRENE", "inchikey": "HIWUMYIKMBIYMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O/c1-2-4-14-11(3-1)9-12-6-8-16-19-13(10-17-20(16)21-17)5-7-15(14)18(12)19/h1-10,17,20H", "smiles": "c1ccc2c(c1)cc1ccc3c4c(=CC5C3O5)ccc2c14"}, {"compound_id": 3245801, "pref_name": "N-CYCLOHEXYL-1,1-DIOXO-1H-1-BENZOTHIOPHENE-2-CARBOXAMIDE", "inchikey": "VOZSTWKINVCUQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO3S/c17-15(16-12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)20(14,18)19/h4-6,9-10,12H,1-3,7-8H2,(H,16,17)", "smiles": "O=C(NC1CCCCC1)C1=Cc2ccccc2S1(=O)=O"}, {"compound_id": 3233601, "pref_name": "ANAZOLENE SODIUM", "inchikey": "ADGGJQPKBDIZMT-UHFFFAOYSA-K", "inchi": "InChI=1S/C26H19N3O10S3.3Na/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39;;;/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].Oc1c2c(cc(c1)S(=O)(=O)[O-])cc(cc2N=Nc1c2cccc(c2c(Nc2ccccc2)cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3195420, "pref_name": "(2S,3S,4S,5R)-6-[2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-7-METHOXY-4-OXOCHROMEN-3-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "JKFUJEONKRJCFG-XTLXVGOWSA-N", "inchi": "InChI=1S/C22H20O13/c1-32-8-5-11(25)13-12(6-8)33-18(7-2-3-9(23)10(24)4-7)19(14(13)26)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22?/m0/s1", "smiles": "COc1cc(c2c(c1)oc(c1ccc(c(c1)O)O)c(c2=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3225771, "pref_name": "NARCISSIDINE", "inchikey": "OHZXJDOKMFHAFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3", "smiles": "COC1C(O)C2C3N(CC=C3C1O)CC1=CC(OC)=C(OC)C=C21"}, {"compound_id": 2122949, "pref_name": "AMIKACIN SULFATE", "inchikey": "FXKSEJFHKVNEFI-GCZBSULCSA-N", "inchi": "InChI=1S/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+;;/m0../s1", "smiles": "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O"}, {"compound_id": 3205586, "pref_name": "ONO-6818", "inchikey": "HMPQTEPEMQZWQH-QZTJIDSGSA-N", "inchi": "InChI=1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m1/s1", "smiles": "CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)[C@@H](O)c1nnc(C(C)(C)C)o1"}, {"compound_id": 3459847, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-7-(FURAN-2-CARBONYL)-1,4A,6A-TRIMETHYLTETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-2(3H)-ONE", "inchikey": "LHCMSXZIVHVQEK-GSVICAJKSA-N", "inchi": "InChI=1S/C24H33NO3/c1-23-12-10-17-15(6-9-20-24(17,2)13-11-21(26)25(20)3)16(23)7-8-18(23)22(27)19-5-4-14-28-19/h4-5,14-18,20H,6-13H2,1-3H3/t15-,16-,17-,18+,20+,23-,24+/m0/s1", "smiles": "CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)c5occc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O"}, {"compound_id": 3212156, "pref_name": "2-HYDROXY-(S)-TOMOXETINE", "inchikey": "JQNRSAPXUBOGPP-QGZVFWFLSA-N", "inchi": "InChI=1S/C17H21NO2/c1-14-7-5-6-10-16(14)20-17(11-12-18-13-19)15-8-3-2-4-9-15/h2-10,17-19H,11-13H2,1H3/t17-/m1/s1", "smiles": "Cc1ccccc1O[C@H](CCNCO)c1ccccc1"}, {"compound_id": 3217843, "pref_name": "METHYL 10-[(HYDROXYAMINO)CARBONYL]-1,4-DIOXA-7-AZASPIRO[4.5]DECANE-7-CARBOXYLATE", "inchikey": "AGWPKUXWIYXZNW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16N2O6/c1-16-9(14)12-3-2-7(8(13)11-15)10(6-12)17-4-5-18-10/h7,15H,2-6H2,1H3,(H,11,13)", "smiles": "O=C(OC)N1CCC(C(=O)NO)C2(OCCO2)C1"}, {"compound_id": 3202419, "pref_name": "DISODIUM 2,2'-[(1,10,19,22,23,24-HEXAHYDRO-3,7,13,18-TETRAMETHYL-1,19-DIOXO-2,17-DIVINYL-21H-BILINE-8,12-DIYL)BIS[(1-OXOPROPANE-3,1-DIYL)IMINO]]BIS[ETHANE-1-SULPHONATE]", "inchikey": "LTDAEPVPPSNLBE-GZEZKBSUSA-L", "inchi": "InChI=1/C37H46N6O10S2.2Na/c1-7-24-23(6)36(46)43-31(24)18-29-22(5)27(10-12-35(45)39-14-16-55(51,52)53)33(41-29)19-32-26(9-11-34(44)38-13-15-54(48,49)50)21(4)28(40-32)17-30-20(3)25(8-2)37(47)42-30;;/h7-8,17-18,33,40-41H,1-2,9-16,19H2,3-6H3,(H,38,44)(H,39,45)(H,42,47)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N=C(C=C2NC(C(=C2C)CCC(=O)NCCS(=O)(=O)[O-])CC=3NC(C=C4NC(=O)C(C=C)=C4C)=C(C3CCC(=O)NCCS(=O)(=O)[O-])C)C(C=C)=C1C"}, {"compound_id": 3432568, "pref_name": "SID93577069 ", "inchikey": "WEYMDCYCTNHOIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O/c1-10-6-2-4-8-12(10)16-14-11-7-3-5-9-13(11)17-15(14)18/h2-9H,1H3,(H,16,17,18)", "smiles": "Cc1ccccc1N=C2C(=O)Nc3ccccc23"}, {"compound_id": 3234655, "pref_name": "[R-(R*,S*)]-1-CYCLOHEXYL-3-[(2-HYDROXY-1-METHYL-2-PHENYLETHYL)AMINO]PROPAN-1-ONE HYDROCHLORIDE", "inchikey": "UEELVIXXTBPOCF-KSSFIOAISA-N", "inchi": "InChI=1S/C18H27NO2/c1-14(18(21)16-10-6-3-7-11-16)19-13-12-17(20)15-8-4-2-5-9-15/h3,6-7,10-11,14-15,18-19,21H,2,4-5,8-9,12-13H2,1H3/t14-,18-/m0/s1", "smiles": "[Cl-].C[C@H](NCCC(=O)C1CCCCC1)[C@H](O)c2ccccc2.[H+];C[C@H](NCCC(=O)C1CCCCC1)[C@H](O)c2ccccc2"}, {"compound_id": 3234844, "pref_name": "MOMETASONE FUROATE", "inchikey": "WOFMFGQZHJDGCX-ZULDAHANSA-N", "inchi": "InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl"}, {"compound_id": 3213150, "pref_name": "NEOPENTYL GLYCOL DICAPRATE", "inchikey": "BJDAUCLANVMIOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48O4/c1-5-7-9-11-13-15-17-19-23(26)28-21-25(3,4)22-29-24(27)20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3", "smiles": "CCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCC"}, {"compound_id": 3197697, "pref_name": "5-[[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)IMINO]METHYL]-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "HYCCDMIQCZZNGK-UHFFFAOYSA-N", "inchi": "InChI=1/C22H13N3O4/c1-11-15(9-23)21(28)25-22(29)16(11)10-24-17-8-4-7-14-18(17)20(27)13-6-3-2-5-12(13)19(14)26/h2-8,10H,1H3,(H2,25,28,29)", "smiles": "N#CC=1C(=O)NC(O)=C(C=NC2=CC=CC=3C(=O)C=4C=CC=CC4C(=O)C23)C1C"}, {"compound_id": 3195001, "pref_name": "3,6-DIHYDROXYFAVONE", "inchikey": "XHLOLFKZCUCROE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-10-6-7-12-11(8-10)13(17)14(18)15(19-12)9-4-2-1-3-5-9/h1-8,16,18H", "smiles": "c1ccc(cc1)c1c(c(=O)c2cc(ccc2o1)O)O"}, {"compound_id": 3450473, "pref_name": "3,9-DICHLORO-2,8-DIMETHOXY-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "DVVASCXPVNZDOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O2/c1-22-16-3-10-7-20-9-21(14(10)5-12(16)18)8-11-4-17(23-2)13(19)6-15(11)20/h3-6H,7-9H2,1-2H3", "smiles": "COc1cc2CN3CN(Cc4cc(OC)c(Cl)cc34)c2cc1Cl"}, {"compound_id": 3232679, "pref_name": "1-METHOXYMETHYL-4-METHYLNAPHTHALENE", "inchikey": "CDZSYRIMGYFGKR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14O/c1-10-7-8-11(9-14-2)13-6-4-3-5-12(10)13/h3-8H,9H2,1-2H3", "smiles": "O(C)CC=1C=CC(=C2C=CC=CC21)C"}, {"compound_id": 3254536, "pref_name": "LIMONENE 1,2-EPOXIDE", "inchikey": 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"InChI=1S/C24H29NO4S/c26-11-13-29-15-14-28-12-10-25-8-5-18(6-9-25)23-20-4-2-1-3-19(20)17-22(27)24-21(23)7-16-30-24/h1-4,7,16,26H,5-6,8-15,17H2", "smiles": "OCCOCCOCCN1CCC(CC1)=C2c3ccccc3CC(=O)c4sccc24"}, {"compound_id": 2123383, "pref_name": "CEPHAPIRIN SODIUM", "inchikey": "VGEOUKPOQQEQSX-OALZAMAHSA-M", "inchi": "InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1", "smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1.[Na+]"}, {"compound_id": 3447147, "pref_name": "RS-TRANS-ETHYL 2-CHLORO-5-((4-CHLORO-N-ISOBUTYLPENT-2-ENAMIDO)METHYL)BENZOATE", "inchikey": "COYJUENERWFRJL-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H25Cl2NO3/c1-5-25-19(24)16-10-15(7-8-17(16)21)12-22(11-13(2)3)18(23)9-6-14(4)20/h6-10,13-14H,5,11-12H2,1-4H3/b9-6+", "smiles": "CCOC(=O)c1cc(CN(CC(C)C)C(=O)\\C=C\\C(C)Cl)ccc1Cl"}, {"compound_id": 3439947, "pref_name": "3-{5-[4-PIPERIDIN-1-YL-6-(QUINOLIN-8-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "FDQHWKUZJUOZIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21N7O4S/c36-24-19(16-18-8-2-3-11-20(18)37-24)23-33-34-28(39-23)40-27-31-25(35-14-4-1-5-15-35)30-26(32-27)38-21-12-6-9-17-10-7-13-29-22(17)21/h2-3,6-13,16H,1,4-5,14-15H2", "smiles": "O=C1Oc2ccccc2C=C1c3oc(Sc4nc(Oc5cccc6cccnc56)nc(n4)N7CCCCC7)nn3"}, {"compound_id": 3261502, "pref_name": "PHOSPHORIC ACID, DIPHENYL TETRADECYL ESTER", "inchikey": "RZERPLOQPHIGRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H39O4P/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-28-31(27,29-25-20-15-13-16-21-25)30-26-22-17-14-18-23-26/h13-18,20-23H,2-12,19,24H2,1H3", "smiles": "CCCCCCCCCCCCCCOP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1"}, {"compound_id": 3219270, "pref_name": "BIS(2-ETHYLHEXYL) CYCLOHEXANE-1,2-DICARBOXYLATE", "inchikey": "DIMOQAGSNHTROK-UHFFFAOYSA-N", "inchi": "InChI=1/C24H44O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h19-22H,5-18H2,1-4H3", "smiles": "O=C(OCC(CC)CCCC)C1CCCCC1C(=O)OCC(CC)CCCC"}, {"compound_id": 3457079, "pref_name": "6-METHOXY-2,2,5-TRIMETHYL-7-PROPOXY-2H-CHROMENE", "inchikey": "QWVBEWVACFYIJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O3/c1-6-9-18-14-10-13-12(11(2)15(14)17-5)7-8-16(3,4)19-13/h7-8,10H,6,9H2,1-5H3", "smiles": "CCCOc1cc2OC(C)(C)C=Cc2c(C)c1OC"}, {"compound_id": 3448713, "pref_name": "1-(3-METHYLBENZYL)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "SYJAVMOLIZVVGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3/c1-11-5-4-6-12(9-11)10-18-14-8-3-2-7-13(14)17-15(18)16/h2-9H,10H2,1H3,(H2,16,17)", "smiles": "Cc1cccc(Cn2c(N)nc3ccccc23)c1"}, {"compound_id": 3212702, "pref_name": "1,2-BENZENEDICARBOXAMIDE, N,N'-BIS(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)-", "inchikey": "WMFOCQJARALVQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H20N2O6/c39-31-19-9-1-3-11-21(19)33(41)29-25(31)15-7-17-27(29)37-35(43)23-13-5-6-14-24(23)36(44)38-28-18-8-16-26-30(28)34(42)22-12-4-2-10-20(22)32(26)40/h1-18H,(H,37,43)(H,38,44)", "smiles": "O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O"}, {"compound_id": 3444811, "pref_name": "5-((BENZYL(3-MORPHOLINOPROPYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "MITMHJCMQRRLSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2O3/c1-26-22-9-8-20(16-21(22)25)18-24(17-19-6-3-2-4-7-19)11-5-10-23-12-14-27-15-13-23/h2-4,6-9,16,25H,5,10-15,17-18H2,1H3", "smiles": "COc1ccc(CN(CCCN2CCOCC2)Cc3ccccc3)cc1O"}, {"compound_id": 3255919, "pref_name": "ARANIDIPINE", "inchikey": "NCUCGYYHUFIYNU-KRWDZBQOSA-N", "inchi": "InChI=1S/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3/t17-/m0/s1", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)[C@H]1c1ccccc1[N+](=O)[O-]"}, {"compound_id": 3459529, "pref_name": "3-(5-CHLORO-1H-INDOL-3-YL)-N-(3-(1,2-DIMETHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL)PROPYL)PROPANAMIDE", "inchikey": "XXELNWQEQGVYNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25ClF3N3O2/c1-15-19(21-13-18(34-25(27,28)29)7-9-23(21)32(15)2)4-3-11-30-24(33)10-5-16-14-31-22-8-6-17(26)12-20(16)22/h6-9,12-14,31H,3-5,10-11H2,1-2H3,(H,30,33)", "smiles": "Cc1c(CCCNC(=O)CCc2c[nH]c3ccc(Cl)cc23)c4cc(OC(F)(F)F)ccc4n1C"}, {"compound_id": 3197398, "pref_name": "2-CHLOROSTYRENE", "inchikey": "ISRGONDNXBCDBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2", "smiles": "Clc1ccccc1C=C"}, {"compound_id": 3244280, "pref_name": "1,2,4,7,9-PENTACHLORODIBENZOFURAN", "inchikey": "IYGVHNHWORPMFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-5(14)9-8(2-4)18-12-7(16)3-6(15)11(17)10(9)12/h1-3H", "smiles": "ClC1=CC(Cl)=C2C(OC3=C(Cl)C=C(Cl)C(Cl)=C23)=C1;Clc1cc(Cl)c2c(oc3c(Cl)cc(Cl)c(Cl)c23)c1"}, {"compound_id": 2128444, "pref_name": "TEZAMPANEL", "inchikey": "LNDYQNTTYXLTNH-RTBBDAMFSA-N", "inchi": "InChI=1S/C13H21N5O2.H2O/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12;/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18);1H2/t8-,9+,10-,11+;/m1./s1", "smiles": "O.O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1"}, {"compound_id": 3257143, "pref_name": "3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-OL", "inchikey": "LDRWAWZXDDBHTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3", "smiles": "CC1=CC(O)CC(C)(C)C1"}, {"compound_id": 3226461, "pref_name": "ETHYL 4-CHLORO-2-(HYDROXYIMINO)-3-OXOBUTYRATE", "inchikey": "WZFWZOMDWASODS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8ClNO4/c1-2-12-6(10)5(8-11)4(9)3-7/h11H,2-3H2,1H3", "smiles": "O=C(OCC)C(=NO)C(=O)CCl"}, {"compound_id": 3240954, "pref_name": "1,1-DICHLOROSILACYCLOPENTANE", "inchikey": "YMXGMEIYEGUXGT-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Cl2Si/c5-7(6)3-1-2-4-7/h1-4H2", "smiles": "Cl[Si]1(Cl)CCCC1"}, {"compound_id": 3438272, "pref_name": "ETHYL 2-AMINO-5,6-DIHYDRO-9-METHYL-4-(3-NITROPHENYL)-5-OXO-4H-PYRANO[3,2-C]QUINOLINE-3-CARBOXYLATE", "inchikey": "TZXKEIOYIGYWMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O6/c1-3-30-22(27)18-16(12-5-4-6-13(10-12)25(28)29)17-19(31-20(18)23)14-9-11(2)7-8-15(14)24-21(17)26/h4-10,16H,3,23H2,1-2H3,(H,24,26)", "smiles": "CCOC(=O)C1=C(N)OC2=C(C1c3cccc(c3)[N+](=O)[O-])C(=O)Nc4ccc(C)cc24"}, {"compound_id": 3453627, "pref_name": "(+)-CIS-2-(4-CHLOROBENZYL)-TRANS-5-ISOPROPYL-L-(1H-1,2,4-TRIAZOL-L-YLMETHYL)CYCLOPENTANOL ", "inchikey": "QTYCMDBMOLSEAM-RYQLBKOJSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3/t15-,17-,18+/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn3cncn3"}, {"compound_id": 3252841, "pref_name": "ACETAMIDE, N-(2,6-DICHLORO-3-METHYLPHENYL)-", "inchikey": "CJKDFKCEXKPCBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2NO/c1-5-3-4-7(10)9(8(5)11)12-6(2)13/h3-4H,1-2H3,(H,12,13)", "smiles": "CC(=O)Nc1c(Cl)ccc(C)c1Cl"}, {"compound_id": 3251826, "pref_name": "TRIETHYLBORANE", "inchikey": "LALRXNPLTWZJIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15B/c1-4-7(5-2)6-3/h4-6H2,1-3H3", "smiles": "CCB(CC)CC"}, {"compound_id": 3436496, "pref_name": "N'-(2-ETHOXY-3-((PIPERIDINE-1-YL)METHYL)BENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "WUGBNEPUHSCMEZ-HAHDFKILSA-N", "inchi": "InChI=1S/C21H26N4O2/c1-2-27-20-18(15-23-24-21(26)17-9-11-22-12-10-17)7-6-8-19(20)16-25-13-4-3-5-14-25/h6-12,15H,2-5,13-14,16H2,1H3,(H,24,26)/b23-15-", "smiles": "CCOc1c(CN2CCCCC2)cccc1\\C=N/NC(=O)c3ccncc3"}, {"compound_id": 3446500, "pref_name": "7-PHENETHOXYCOUMARIN", "inchikey": "NNIPQCUULGCFDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O3/c18-17-9-7-14-6-8-15(12-16(14)20-17)19-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2", "smiles": "O=C1Oc2cc(OCCc3ccccc3)ccc2C=C1"}, {"compound_id": 3215549, "pref_name": "(5A)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYLMORPHINAN-6-ONE HYDROCHLORIDE", "inchikey": "BCGJBQBWUGVESK-KCTCKCTRSA-N", "inchi": "InChI=1/C17H19NO4.ClH/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9;/h2-3,12,15,19,21H,4-8H2,1H3;1H", "smiles": "Cl.CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35"}, {"compound_id": 3208981, "pref_name": "5-HYDROXY-3-(1-METHYLPYRROLIDIN-2-YL)-1H-PYRIDIN-2-ONE  (NICOTINE MET 8-194)", "inchikey": "WZWYUPNFLQRBLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-12-4-2-3-9(12)8-5-7(13)6-11-10(8)14/h5-6,9,13H,2-4H2,1H3,(H,11,14)", "smiles": "N1(C)C(CCC1)c2c(O)ncc(O)c2"}, {"compound_id": 3225815, "pref_name": "N2-[(1,5-DIMETHYL-1H-PYRROL-2-YL)METHYL]PYRIDINE-2,5-DIAMINE DIHYDROCHLORIDE", "inchikey": "XUZTVIMQPUXBGC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N4.2ClH/c1-9-3-5-11(16(9)2)8-15-12-6-4-10(13)7-14-12;;/h3-7H,8,13H2,1-2H3,(H,14,15);2*1H", "smiles": "Cl.Cl.N=1C=C(N)C=CC1NCC2=CC=C(N2C)C"}, {"compound_id": 3451569, "pref_name": "3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-(4-CHLOROBENZYLIDENE)-2-(PHENYLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "LYPGLQPUWNPNTM-QPVYCHHJSA-N", "inchi": "InChI=1S/C24H17ClN4OS/c25-17-12-10-16(11-13-17)14-21-23(30)29(24(31-21)26-18-6-2-1-3-7-18)15-22-27-19-8-4-5-9-20(19)28-22/h1-14H,15H2,(H,27,28)/b21-14+,26-24-", "smiles": "Clc1ccc(\\C=C/2\\S\\C(=N/c3ccccc3)\\N(Cc4nc5ccccc5[nH]4)C2=O)cc1"}, {"compound_id": 3256464, "pref_name": "DODECANOIC ACID, 2-ETHYLHEXYL ESTER", "inchikey": "LWLRMRFJCCMNML-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-4-7-9-10-11-12-13-14-15-17-20(21)22-18-19(6-3)16-8-5-2/h19H,4-18H2,1-3H3", "smiles": "CCCCCCCCCCCC(=O)OCC(CC)CCCC"}, {"compound_id": 3451700, "pref_name": "3-(2-CHLOROPHENYL)-2-(2-MERCAPTOQUINOLIN-3-YL)THIAZOLIDIN-4-ONE", "inchikey": "ZSCOVLYHKIBPJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN2OS2/c19-13-6-2-4-8-15(13)21-16(22)10-24-18(21)12-9-11-5-1-3-7-14(11)20-17(12)23/h1-9,18H,10H2,(H,20,23)", "smiles": "Sc1nc2ccccc2cc1C3SCC(=O)N3c4ccccc4Cl"}, {"compound_id": 3202175, "pref_name": "TETRAETHYLTIN", "inchikey": "RWWNQEOPUOCKGR-UHFFFAOYSA-N", "inchi": "InChI=1/4C2H5.Sn/c4*1-2;/h4*1H2,2H3;/rC8H20Sn/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3", "smiles": "CC[Sn](CC)(CC)CC"}, {"compound_id": 3257532, "pref_name": "9,10-ANTHRACENEDIONE, 1,1'-IMINOBIS[4-NITRO-", "inchikey": "NCGPNEIWMXIRRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H13N3O8/c32-25-13-5-1-3-7-15(13)27(34)23-19(30(36)37)11-9-17(21(23)25)29-18-10-12-20(31(38)39)24-22(18)26(33)14-6-2-4-8-16(14)28(24)35/h1-12,29H", "smiles": "[O-][N+](=O)c1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3257818, "pref_name": "OXATHIAPIPROLIN", "inchikey": "IAQLCKZJGNTRDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3", "smiles": "CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1F)C(F)(F)F"}, {"compound_id": 3451707, "pref_name": "3-CHLORO-4-(2-CHLORO-QUINOLINE-3-YL)-1-M-TOLYL-AZETIDIN-2-ONE", "inchikey": "SOIVMOXXIBUJLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14Cl2N2O/c1-11-5-4-7-13(9-11)23-17(16(20)19(23)24)14-10-12-6-2-3-8-15(12)22-18(14)21/h2-10,16-17H,1H3", "smiles": "Cc1cccc(c1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3204472, "pref_name": "GLUCOSYLGALACTOSYLHYDROXYLYSINE", "inchikey": "UTIRJVJBKWSIOX-SRMFCGEKSA-N", "inchi": "InChI=1S/C18H34N2O13/c19-3-6(1-2-7(20)16(28)29)30-18-15(13(26)11(24)9(5-22)32-18)33-17-14(27)12(25)10(23)8(4-21)31-17/h6-15,17-18,21-27H,1-5,19-20H2,(H,28,29)/t6?,7-,8+,9+,10+,11-,12?,13-,14+,15+,17+,18+/m0/s1", "smiles": "NCC(CC[C@H](N)C(O)=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O"}, {"compound_id": 3442344, "pref_name": "2,2,2-TRICHLORO-1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(3-FLUOROPHENOXY)ACETATE", "inchikey": "VZUXMLVIVNHCIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13Cl3FO6P/c1-19-23(18,20-2)11(12(13,14)15)22-10(17)7-21-9-5-3-4-8(16)6-9/h3-6,11H,7H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(F)c1)C(Cl)(Cl)Cl"}, {"compound_id": 3248738, "pref_name": "DIMETHYL(3-SULPHONATOPROPYL)TETRADECYLAMMONIUM", "inchikey": "BHATUINFZWUDIX-UHFFFAOYSA-N", "inchi": "InChI=1/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2,3)18-16-19-24(21,22)23/h4-19H2,1-3H3", "smiles": "O=S(=O)([O-])CCC[N+](C)(C)CCCCCCCCCCCCCC"}, {"compound_id": 3249849, "pref_name": "TIOSPIRONE", "inchikey": "ZFZPJDFBJFHYIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2", "smiles": "[H+].[Cl-].O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4nsc5ccccc45"}, {"compound_id": 3440180, "pref_name": "METHYL N-(1-(3-BROMO-4-(TRIFLUOROMETHYL)PHENYL)-3-(2,6-DICHLOROBENZOYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "QMDXCGVOPVGOKS-ORBVJSQLSA-N", "inchi": "InChI=1S/C20H16BrCl2F3N4O4S2/c1-10(35-3)28-34-19(33)29(2)36-30(11-7-8-12(13(21)9-11)20(24,25)26)18(32)27-17(31)16-14(22)5-4-6-15(16)23/h4-9H,1-3H3,(H,27,31,32)/b28-10+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1c(Cl)cccc1Cl)c2ccc(c(Br)c2)C(F)(F)F)\\C"}, {"compound_id": 3258039, "pref_name": "3-ETHOXYBENZOIC ACID", "inchikey": "DTFQMPQJMDEWKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)", "smiles": "CCOc1cccc(c1)C(=O)O"}, {"compound_id": 3244970, "pref_name": "2,6-DICYCLOPENTYL-3,5-XYLENOL", "inchikey": "UUJICVPYWDJSSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O/c1-12-11-13(2)17(15-9-5-6-10-15)18(19)16(12)14-7-3-4-8-14/h11,14-15,19H,3-10H2,1-2H3", "smiles": "Cc1cc(C)c(C2CCCC2)c(O)c1C1CCCC1"}, {"compound_id": 3259295, "pref_name": "2-ETHYLVALERALDEHYDE", "inchikey": "OZGRFPZYTKHWMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O/c1-3-5-7(4-2)6-8/h6-7H,3-5H2,1-2H3", "smiles": "O=CC(CC)CCC"}, {"compound_id": 2319015, "pref_name": "ISOCONAZOLE", "inchikey": "MPIPASJGOJYODL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1"}, {"compound_id": 3223057, "pref_name": "ITROCAINIDE", "inchikey": "OIMMXIJXYSXFKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O/c1-4-26(5-2)15-14-24-23(27)21-16-25-22(18-11-7-6-10-17(18)3)20-13-9-8-12-19(20)21/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)", "smiles": "CCN(CC)CCNC(=O)c1cnc(c2ccccc2C)c3ccccc13"}, {"compound_id": 3192937, "pref_name": "2-(2-QUINOLINYL)-1H-INDENE--1,3(2H)-DIONE-6'-SULFONIC ACID", "inchikey": "GOGLOAZETACXSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11NO5S/c20-17-12-3-1-2-4-13(12)18(21)16(17)15-7-5-10-9-11(25(22,23)24)6-8-14(10)19-15/h1-9,16H,(H,22,23,24)", "smiles": "OS(=O)(=O)c1cc2c(cc1)nc(cc2)C1C(=O)c2ccccc2C1=O"}, {"compound_id": 3198541, "pref_name": "ISOHEXADECENE", "inchikey": "YKGRKSWSVPZYER-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h4,16H,1,5-15H2,2-3H3", "smiles": "CC(C)CCCCCCCCCCCC=C"}, {"compound_id": 3199952, "pref_name": "SULPROFOS SULFOXIDE", "inchikey": "CBVUFUJJOXRACG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19O3PS3/c1-4-10-18-16(17,14-5-2)15-11-6-8-12(9-7-11)19(3)13/h6-9H,4-5,10H2,1-3H3", "smiles": "CCCSP(=S)(OCC)Oc1ccc(cc1)S(=O)C"}, {"compound_id": 3432862, "pref_name": "N',N'-DIBENZYL-2-CHLOROBENZOHYDRAZIDE ", "inchikey": "JMROYHDODCYPMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN2O/c22-20-14-8-7-13-19(20)21(25)23-24(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,23,25)", "smiles": "Clc1ccccc1C(=O)NN(Cc2ccccc2)Cc3ccccc3"}, {"compound_id": 3442744, "pref_name": "3-((3AS,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-(DODECYLAMINO)-N-HYDROXYPROPANAMIDE", "inchikey": "ZJJAAVQLTPMBHT-HNLSKPFFSA-N", "inchi": "InChI=1S/C29H48N2O6/c1-4-5-6-7-8-9-10-11-12-16-19-30-23(20-24(32)31-33)25-26(34-21-22-17-14-13-15-18-22)27-28(35-25)37-29(2,3)36-27/h13-15,17-18,23,25-28,30,33H,4-12,16,19-21H2,1-3H3,(H,31,32)/t23?,25?,26-,27+,28+/m1/s1", "smiles": "CCCCCCCCCCCCNC(CC(=O)NO)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc3ccccc3"}, {"compound_id": 3200034, "pref_name": "7H-BENZ[DE]ANTHRACEN-7-ONE, 3-CHLORO-", "inchikey": "QLCFFBOGHZDLGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9ClO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9H", "smiles": "Clc1c2cccc3C(=O)c4c(cccc4)c(cc1)c23"}, {"compound_id": 3209911, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[[(1R,12R)-5,7,11,19-TETRAOXAPENTACYCLO[10.8.0.02,10.04,8.013,18]ICOSA-2,4(8),9,13(18),14,16-HEXAEN-16-YL]OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "PCJUMVMSWWTDAT-ONOLNTSHSA-N", "inchi": "InChI=1S/C22H20O11/c23-16-17(24)20(21(26)27)33-22(18(16)25)31-8-1-2-9-12(3-8)28-6-11-10-4-14-15(30-7-29-14)5-13(10)32-19(9)11/h1-5,11,16-20,22-25H,6-7H2,(H,26,27)/t11-,16-,17-,18+,19-,20-,22?/m0/s1", "smiles": "c1cc2c(cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4"}, {"compound_id": 3250023, "pref_name": "[(2-HYDROXYTETRADECYL)THIO]ACETIC ACID", "inchikey": "QVLFKHLAOKXTEM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-20-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)", "smiles": "O=C(O)CSCC(O)CCCCCCCCCCCC"}, {"compound_id": 3196441, "pref_name": "3-OXABICYCLO(3.3.1)NONA-1(9),5,7-TRIENE-2,4-DIONE", "inchikey": "LNYYKKTXWBNIOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4O3/c9-7-5-2-1-3-6(4-5)8(10)11-7/h1-4H", "smiles": "O=C1OC(=O)c2cccc1c2"}, {"compound_id": 3240668, "pref_name": "5-[(3-ETHYLNAPHTH[2,1-D]OXAZOL-2(3H)-YLIDENE)ETHYLIDENE]-3-HEPTYL-1-PHENYL-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "OZCLZZYQFDQMOF-UHFFFAOYSA-N", "inchi": "InChI=1/C31H33N3O2S/c1-3-5-6-7-13-22-33-30(35)27(34(31(33)37)24-15-9-8-10-16-24)20-21-28-32(4-2)26-19-18-23-14-11-12-17-25(23)29(26)36-28/h8-12,14-21H,3-7,13,22H2,1-2H3", "smiles": "O=C1C(=CC=C2OC=3C=4C=CC=CC4C=CC3N2CC)N(C=5C=CC=CC5)C(=S)N1CCCCCCC"}, {"compound_id": 3207554, "pref_name": "1-NAPHTHALENOL, 2-NITROSO-", "inchikey": "SYUYTOYKQOAVDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11-13/h1-6,12H", "smiles": "Oc1c2ccccc2ccc1N=O"}, {"compound_id": 3449846, "pref_name": "(+)-(R)-1-(4-FLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "BNMXUBFIKPMVMY-LLVKDONJSA-N", "inchi": "InChI=1S/C15H15FN2O/c1-11(12-5-3-2-4-6-12)17-15(19)18-14-9-7-13(16)8-10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccc(F)cc1)c2ccccc2"}, {"compound_id": 3452231, "pref_name": "4-(4-CHLOROPHENYL)-2-ETHOXYMETHYLENEAMINO-9-METHYL-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "ICBDWTUIVNXLIG-LGJNPRDNSA-N", "inchi": "InChI=1S/C23H18ClN3O2/c1-3-28-13-26-23-19(12-25)20(15-6-9-17(24)10-7-15)18-11-8-16-5-4-14(2)27-21(16)22(18)29-23/h4-11,13,20H,3H2,1-2H3/b26-13+", "smiles": "CCO\\C=N\\C1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4ccc(C)nc4c3O1"}, {"compound_id": 3214219, "pref_name": "ECENOFLOXACIN", "inchikey": "WNVIWAUAXKEKKF-PJFSTRORSA-N", "inchi": "InChI=1S/C19H21FN4O3/c1-19-5-14(21)12(19)7-23(8-19)17-13(20)4-10-15(25)11(18(26)27)6-24(9-2-3-9)16(10)22-17/h4,6,9,12,14H,2-3,5,7-8,21H2,1H3,(H,26,27)/t12-,14-,19-/m0/s1", "smiles": "C[C@@]12C[C@H](N)[C@@H]1CN(C2)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5"}, {"compound_id": 3233686, "pref_name": "3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIYL DIACRYLATE", "inchikey": "PVZDCNHDGLMRSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O10/c1-3-19(21)29-17-15-27-13-11-25-9-7-23-5-6-24-8-10-26-12-14-28-16-18-30-20(22)4-2/h3-4H,1-2,5-18H2", "smiles": "C=CC(=O)OCCOCCOCCOCCOCCOCCOCCOC(=O)C=C"}, {"compound_id": 3227746, "pref_name": "N-(4-PYRIDYLMETHYL)ETHYLENEDIAMINE", "inchikey": "BGCZGXQDXVUOKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3/c9-3-6-11-7-8-1-4-10-5-2-8/h1-2,4-5,11H,3,6-7,9H2", "smiles": "NCCNCc1ccncc1"}, {"compound_id": 3213977, "pref_name": "CAPRYLIC DIETHANOLAMIDE", "inchikey": "FZQAYFWUOCXLKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25NO3/c1-2-3-4-5-6-7-12(16)13(8-10-14)9-11-15/h14-15H,2-11H2,1H3", "smiles": "O=C(CCCCCCC)N(CCO)CCO"}, {"compound_id": 3442822, "pref_name": "4-ACETYL-2-(4'-NITRO)PHENYL-5-METHYL-1-VINYL-2,3-DIHYDRO-1H-1,2,3-TRIAZOLE", "inchikey": "UTOKECAPMXYKCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3/c1-4-15-9(2)13(10(3)18)14-16(15)11-5-7-12(8-6-11)17(19)20/h4-8,14H,1H2,2-3H3", "smiles": "CC(=O)C1=C(C)N(C=C)N(N1)c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3460478, "pref_name": "9-(CYCLOBUTYLMETHYL)-6-(1-METHYL-1H-TETRAZOL-5-YLTHIO)-9H-PURINE", "inchikey": "HCXISLBQMIAFGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N8S/c1-19-12(16-17-18-19)21-11-9-10(13-6-14-11)20(7-15-9)5-8-3-2-4-8/h6-8H,2-5H2,1H3", "smiles": "Cn1nnnc1Sc2ncnc3c2ncn3CC4CCC4"}, {"compound_id": 3443878, "pref_name": "1,2-DIHYDRO-6-(4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-4-(2,4,6-TRIMETHOXY PHENYL)-2-OXOPYRIDINE-3-CARBONITRILE", "inchikey": "IQJOJSNCLVAZLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N2O5/c1-13(2)16-10-17(14(3)7-21(16)28)20-11-18(19(12-26)25(29)27-20)24-22(31-5)8-15(30-4)9-23(24)32-6/h7-11,13,28H,1-6H3,(H,27,29)", "smiles": "COc1cc(OC)c(C2=C(C#N)C(=O)NC(=C2)c3cc(C(C)C)c(O)cc3C)c(OC)c1"}, {"compound_id": 3223036, "pref_name": "ENNIATIN B1", "inchikey": "UQCSETXJXJTMKO-UMURLBKASA-N", "inchi": "InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1", "smiles": "CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C"}, {"compound_id": 3256404, "pref_name": "1-PIPERIDINOCYCLOHEXANECARBONITRILE", "inchikey": "WWSAYKJWUZJLRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-10H2", "smiles": "N#CC1(CCCCC1)N1CCCCC1"}, {"compound_id": 3252752, "pref_name": "3,20-DIHYDROXYCEVAN-6-ONE (VERTICINONE)", "inchikey": "IQDIERHFZVCNRZ-YUYPDVIUSA-N", "inchi": "InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1", "smiles": "C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O"}, {"compound_id": 3446775, "pref_name": "N-(3,4-DIMETHOXYBENZYL)-2-METHYLBENZAMIDE", "inchikey": "SPJXWBYPYHPDEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO3/c1-12-6-4-5-7-14(12)17(19)18-11-13-8-9-15(20-2)16(10-13)21-3/h4-10H,11H2,1-3H3,(H,18,19)", "smiles": "COc1ccc(CNC(=O)c2ccccc2C)cc1OC"}, {"compound_id": 3427455, "pref_name": "5-BUTYL-2-PENTYL-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "BXGAVTTWVWGFOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N7O/c1-3-5-9-17-32-25(33)31(23(28-32)12-6-4-2)18-19-13-15-20(16-14-19)21-10-7-8-11-22(21)24-26-29-30-27-24/h7-8,10-11,13-16H,3-6,9,12,17-18H2,1-2H3,(H,26,27,29,30)", "smiles": "CCCCCN1N=C(CCCC)N(Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C1=O"}, {"compound_id": 3440586, "pref_name": "4-(5-(3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOL-5-YL)-4-METHYLTHIOPHEN-3-YL)PHENOL", "inchikey": "YCMAZOOSVKUMJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClFN3OS/c1-11-14(12-6-8-13(26)9-7-12)10-27-18(11)20-23-19(24-25(20)2)17-15(21)4-3-5-16(17)22/h3-10,26H,1-2H3", "smiles": "Cc1c(csc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(O)cc4"}, {"compound_id": 3256073, "pref_name": "1,6-DIPHENYLHEXA-1,5-DIENE-3,4-DIOL", "inchikey": "AVIIWHKOUNFPIY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18O2/c19-17(13-11-15-7-3-1-4-8-15)18(20)14-12-16-9-5-2-6-10-16/h1-14,17-20H", "smiles": "OC(C=CC=1C=CC=CC1)C(O)C=CC=2C=CC=CC2"}, {"compound_id": 3247368, "pref_name": "(2S,3S,4S,5R)-6-[[(19S)-10,19-DIETHYL-14,18-DIOXO-7-(4-PIPERIDIN-1-YLPIPERIDINE-1-CARBONYL)OXY-17-OXA-3,13-DIAZAPENTACYCLO[11.8.0.02,11.04,9.015,20]HENICOSA-1(21),2,4(9),5,7,10,15(20)-HEPTAEN-19-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "APOPWJAIJPVPBQ-YJMKPTCOSA-N", "inchi": "InChI=1S/C39H46N4O12/c1-3-22-23-16-21(53-38(51)42-14-10-20(11-15-42)41-12-6-5-7-13-41)8-9-27(23)40-29-24(22)18-43-28(29)17-26-25(34(43)47)19-52-37(50)39(26,4-2)55-36-32(46)30(44)31(45)33(54-36)35(48)49/h8-9,16-17,20,30-33,36,44-46H,3-7,10-15,18-19H2,1-2H3,(H,48,49)/t30-,31-,32+,33-,36?,39-/m0/s1", "smiles": "CCc1c2cc(ccc2nc2c1Cn1c2cc2c(COC(=O)[C@@]2(CC)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)c1=O)OC(=O)N1CCC(CC1)N1CCCCC1"}, {"compound_id": 3204238, "pref_name": "4-THIAZOLIDINECARBOXYLIC ACID, D-", "inchikey": "DZLNHFMRPBPULJ-GSVOUGTGSA-N", "inchi": "InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1", "smiles": "OC(=O)C1CSCN1"}, {"compound_id": 3448080, "pref_name": "1-NITRO-4-PHENOXYBENZENE", "inchikey": "JDTMUJBWSGNMGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H", "smiles": "[O-][N+](=O)c1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3233119, "pref_name": "3-FLUORO-2,3-DIDEOXYURIDINE", "inchikey": "BKIUEHLYJFLWPK-SHYZEUOFSA-N", "inchi": "InChI=1S/C9H11FN2O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)/t5-,6+,8+/m0/s1", "smiles": "OC[C@H]1O[C@H](C[C@@H]1F)N2C=CC(=O)NC2=O"}, {"compound_id": 3201252, "pref_name": "ISOFENFOS-METHYL", "inchikey": "IXTOWLKEARFCCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22NO4PS/c1-10(2)15-20(21,17-5)19-13-9-7-6-8-12(13)14(16)18-11(3)4/h6-11H,1-5H3,(H,15,21)", "smiles": "COP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C"}, {"compound_id": 3449319, "pref_name": "ETHYL 4-[(1-N-BUTYLINDOL-2-YL)METHOXY]BENZOATE", "inchikey": "KTIHCHSFWDNLKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO3/c1-3-5-14-23-19(15-18-8-6-7-9-21(18)23)16-26-20-12-10-17(11-13-20)22(24)25-4-2/h6-13,15H,3-5,14,16H2,1-2H3", "smiles": "CCCCn1c(COc2ccc(cc2)C(=O)OCC)cc3ccccc13"}, {"compound_id": 3231162, "pref_name": "5-HYDROXY-SERATRODAST", "inchikey": "AQWOADAKGYZHIB-KRWDZBQOSA-N", "inchi": "InChI=1S/C22H26O5/c1-14-18(13-23)21(26)15(2)20(22(14)27)17(16-9-5-3-6-10-16)11-7-4-8-12-19(24)25/h3,5-6,9-10,17,23H,4,7-8,11-13H2,1-2H3,(H,24,25)/t17-/m0/s1", "smiles": "CC1=C(CO)C(=O)C(=C([C@@H](CCCCCC(=O)O)c2ccccc2)C1=O)C"}, {"compound_id": 3239510, "pref_name": "DALBIN", "inchikey": "MLGRWAZPBZFAGL-UHFFFAOYSA-N", "smiles": "COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)COC6C(C(C(C(O6)CO)O)O)O)O)OC"}, {"compound_id": 3203565, "pref_name": "2-AMINO-5-CHLOROBENZONITRILE", "inchikey": "QYRDWARBHMCOAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2", "smiles": "Nc1c(cc(Cl)cc1)C#N"}, {"compound_id": 3253528, "pref_name": "1,2-DIPHENYLCYCLOBUTANE, CIS-", "inchikey": "AERGGMDNGDDGPI-IYBDPMFKSA-N", "inchi": "InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+", "smiles": "C1C[C@H]([C@H]1C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3237711, "pref_name": "THIOBINUPHARIDINE SULFOXIDE", "inchikey": "RCEGLXVYHHYXSF-BPAICAEQSA-N", "inchi": "InChI=1S/C30H42N2O3S/c1-21-3-5-27(23-9-13-34-15-23)31-18-29(11-7-25(21)31)17-30(36(33)20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-35-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30+,36?/m1/s1", "smiles": "C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)S(=O)C3)C7=COC=C7"}, {"compound_id": 3226363, "pref_name": "FLUTICASONE", "inchikey": "MGNNYOODZCAHBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3", "smiles": "CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SCF"}, {"compound_id": 3206720, "pref_name": "(2Z)-1-ETHOXY-3,7-DIMETHYLOCTA-2,6-DIENE", "inchikey": "LOUIMJFJROISMD-XFXZXTDPSA-N", "inchi": "InChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-", "smiles": "CCOCC=C(C)CCC=C(C)C"}, {"compound_id": 3216155, "pref_name": "4,4'-(DICHLOROSILYLENE)BIS(BUTYRONITRILE)", "inchikey": "CVFGRDOVEFUBES-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12Cl2N2Si/c9-13(10,7-3-1-5-11)8-4-2-6-12/h1-4,7-8H2", "smiles": "N#CCCC[Si](Cl)(Cl)CCCC#N"}, {"compound_id": 3253909, "pref_name": "MENTHYL SALICYLATE", "inchikey": "SJOXEWUZWQYCGL-DVOMOZLQSA-N", "inchi": "InChI=1/C17H24O3/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16,18H,8-10H2,1-3H3/t12-,13+,16-/s2", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1O"}, {"compound_id": 3242744, "pref_name": "4-HYDROXY-7-METHOXYCOUMARIN", "inchikey": "MJBHLQMPKBMZSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O4/c1-13-6-2-3-7-8(11)5-10(12)14-9(7)4-6/h2-5,11H,1H3", "smiles": "COc1ccc2c(cc(=O)oc2c1)O"}, {"compound_id": 3261836, "pref_name": "DITRIDECYL DODECANEDIOATE", "inchikey": "XEEGJDISKZUVQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-19-23-27-31-35-41-37(39)33-29-25-21-17-18-22-26-30-34-38(40)42-36-32-28-24-20-16-14-12-10-8-6-4-2/h3-36H2,1-2H3", "smiles": "CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCC"}, {"compound_id": 3213432, "pref_name": "6-TERT-BUTYL-2-CYCLOPENTYLPHENOL", "inchikey": "ABLULJUGVQLKDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O/c1-15(2,3)13-10-6-9-12(14(13)16)11-7-4-5-8-11/h6,9-11,16H,4-5,7-8H2,1-3H3", "smiles": "CC(C)(C)c1cccc(C2CCCC2)c1O"}, {"compound_id": 3194119, "pref_name": "3(2H)-BENZOTHIAZOLEACETONITRILE, 2-OXO-", "inchikey": "TXOKQMSSJAIOPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2OS/c10-5-6-11-7-3-1-2-4-8(7)13-9(11)12/h1-4H,6H2", "smiles": "O=C1Sc2ccccc2N1CC#N"}, {"compound_id": 3457021, "pref_name": 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"InChI=1/C30H24N6O8S2.2Na/c1-17-7-9-20(45(39,40)41)14-25(17)34-32-23-10-8-19(13-18(23)2)31-35-26-15-27(29(38)16-28(26)37)36-33-24-11-12-30(46(42,43)44)22-6-4-3-5-21(22)24;;/h3-16,37-38H,1-2H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=CC=C(N=NC=3C=C(N=NC4=CC=C(C=5C=CC=CC45)S(=O)(=O)[O-])C(O)=CC3O)C=C2C)=C1)C"}, {"compound_id": 3206842, "pref_name": "2-PROPENOIC ACID, 3-[4-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-METHYLPHENYL]-2-CYANO-, METHYL ESTER", "inchikey": "IJSRGFRRTNHCNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O6/c1-14-11-19(6-5-17(14)12-18(13-21)20(25)26-4)22(7-9-27-15(2)23)8-10-28-16(3)24/h5-6,11-12H,7-10H2,1-4H3/b18-12+", "smiles": "COC(=O)/C(=C/c1ccc(cc1C)N(CCOC(=O)C)CCOC(=O)C)/C#N"}, {"compound_id": 3243755, "pref_name": "2',5'-DIFLUOROPROPIOPHENONE", "inchikey": "BXLHXHGCQFJTLA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8F2O/c1-2-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3", "smiles": "O=C(C1=CC(F)=CC=C1F)CC"}, {"compound_id": 3243254, "pref_name": "2-ETHYLHEXYL METHYLHEPTANOATE", "inchikey": "YRWASMLYHBIQJF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O2/c1-5-8-10-11-14(4)16(17)18-13-15(7-3)12-9-6-2/h14-15H,5-13H2,1-4H3", "smiles": "O=C(OCC(CC)CCCC)C(C)CCCCC"}, {"compound_id": 3210286, "pref_name": "ETHANETHIOIC ACID, S-(2-METHYL-3-FURANYL) ESTER", "inchikey": "PQFIBPDAGFGLBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3", "smiles": "CC(=O)Sc1c(C)occ1"}, {"compound_id": 3451931, "pref_name": "4-[(2E)-3-(1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL)PROP-2-ENOYL]MORPHOLINE", "inchikey": "CXODWEFZUMSPDL-VOTSOKGWSA-N", "inchi": "InChI=1S/C21H20N4O2/c26-20(24-12-14-27-15-13-24)7-6-18-16-25(19-4-2-1-3-5-19)23-21(18)17-8-10-22-11-9-17/h1-11,16H,12-15H2/b7-6+", "smiles": "O=C(\\C=C\\c1cn(nc1c2ccncc2)c3ccccc3)N4CCOCC4"}, {"compound_id": 3254532, "pref_name": "PIPERAZINE 1,3,4,5-TETRAHYDROXYCYCLOHEXANE-1-CARBOXYLATE", "inchikey": "ILELYUFCZWQXGV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O6.C4H10N2/c8-3-1-7(13,6(11)12)2-4(9)5(3)10;1-2-6-4-3-5-1/h3-5,8-10,13H,1-2H2,(H,11,12);5-6H,1-4H2", "smiles": "OC1CC(O)(CC(O)C1O)C(=O)O.C2CNCCN2"}, {"compound_id": 3460253, "pref_name": "1-(3,4-DINITROPHENETHYL)-4-PHENYLPIPERAZINE", "inchikey": "CXUPIKFOYBQLBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O4/c23-21(24)17-7-6-15(14-18(17)22(25)26)8-9-19-10-12-20(13-11-19)16-4-2-1-3-5-16/h1-7,14H,8-13H2", "smiles": "[O-][N+](=O)c1ccc(CCN2CCN(CC2)c3ccccc3)cc1[N+](=O)[O-]"}, {"compound_id": 3440997, "pref_name": "5(Z)-3(4-BROMOBENZYL)-5-(3-METHYLBENZYLIDENE)-5H-FURAN-2-ONE", "inchikey": "XVDJHWGTPAUXGG-WOJGMQOQSA-N", "inchi": "InChI=1S/C19H15BrO2/c1-13-3-2-4-15(9-13)11-18-12-16(19(21)22-18)10-14-5-7-17(20)8-6-14/h2-9,11-12H,10H2,1H3/b18-11+", "smiles": "Cc1cccc(\\C=C/2\\OC(=O)C(=C2)Cc3ccc(Br)cc3)c1"}, {"compound_id": 3446669, "pref_name": "2-[2-(BUTAN-2-YLIDENE)HYDRAZINO]-4-METHYLBENZO[D]THIAZOLE", "inchikey": "FVVQXUYQDXIVFB-NTEUORMPSA-N", "inchi": "InChI=1S/C12H15N3S/c1-4-9(3)14-15-12-13-11-8(2)6-5-7-10(11)16-12/h5-7H,4H2,1-3H3,(H,13,15)/b14-9+", "smiles": "CC\\C(=N\\Nc1nc2c(C)cccc2s1)\\C"}, {"compound_id": 3444565, "pref_name": "7-PHENYL-3-PHENYLSULFONYL-7,8-DIHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "MJAGRLIEJNEITD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO4S/c23-19-12-15(14-7-3-1-4-8-14)11-18-17(19)13-20(21(24)22-18)27(25,26)16-9-5-2-6-10-16/h1-10,13,15H,11-12H2,(H,22,24)", "smiles": "O=C1CC(CC2=C1C=C(C(=O)N2)S(=O)(=O)c3ccccc3)c4ccccc4"}, {"compound_id": 3198519, "pref_name": "9(2H)-ACRIDINONE, 1,3,4,10-TETRAHYDRO-", "inchikey": "CVEXTAUZJWYDJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H,14,15)", "smiles": "C1CCC2=C(C1)C(=O)C3=CC=CC=C3N2"}, {"compound_id": 3451302, "pref_name": "(4-BENZYLPIPERIDIN-1-YL)(3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)METHANETHIONE", "inchikey": "XDOUTDGOFYLPBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3S/c26-22(25-16-13-21(23-25)20-9-5-2-6-10-20)24-14-11-19(12-15-24)17-18-7-3-1-4-8-18/h1-10,19H,11-17H2", "smiles": "S=C(N1CCC(Cc2ccccc2)CC1)N3CCC(=N3)c4ccccc4"}, {"compound_id": 3194389, "pref_name": "1,3-(BIS(2-ETHYLPHENYL))THIOUREA", "inchikey": "WYMLGVPROUZGCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2S/c1-3-13-9-5-7-11-15(13)18-17(20)19-16-12-8-6-10-14(16)4-2/h5-12H,3-4H2,1-2H3,(H2,18,19,20)", "smiles": "CCc1ccccc1NC(=S)Nc1ccccc1CC"}, {"compound_id": 3193446, "pref_name": "ALONIMID", "inchikey": "WZAIVXXKOAWTGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO3/c16-11-5-7-14(8-6-12(17)15-13(14)18)10-4-2-1-3-9(10)11/h1-4H,5-8H2,(H,15,17,18)", "smiles": "O=C1CCC2(CCC(=O)c3ccccc23)C(=O)N1"}, {"compound_id": 3250044, "pref_name": "GLYCITIN", "inchikey": "OZBAVEKZGSOMOJ-MIUGBVLSSA-N", "inchi": "InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1", "smiles": "COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O"}, {"compound_id": 3250959, "pref_name": "1-(4-PHENOXYPHENYL)BUTANE-1,3-DIONE", "inchikey": "XDGMOBFJXPWPNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O3/c1-12(17)11-16(18)13-7-9-15(10-8-13)19-14-5-3-2-4-6-14/h2-10H,11H2,1H3", "smiles": "CC(=O)CC(=O)c1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3196231, "pref_name": "3,5-DIHYDROXY-2-NAPHTHOIC ACID", "inchikey": "YELLAPKUWRTITI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O4/c12-9-3-1-2-6-4-8(11(14)15)10(13)5-7(6)9/h1-5,12-13H,(H,14,15)", "smiles": "C1=CC2=CC(=C(C=C2C(=C1)O)O)C(=O)O"}, {"compound_id": 3250098, "pref_name": "2,5-DIMETHYLPYRROLE", "inchikey": "PAPNRQCYSFBWDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3", "smiles": "Cc1ccc(C)[nH]1"}, {"compound_id": 3429973, "pref_name": "ETHYL 5-AMINO-2-METHYL-4-(PYRIDIN-4-YL)-7,8-DIHYDRO-6H-CYCLOPENTA[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "QBUOEZCFVIOCPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O2/c1-3-26-20(25)15-11(2)23-19-17(16(15)12-7-9-22-10-8-12)18(21)13-5-4-6-14(13)24-19/h7-10H,3-6H2,1-2H3,(H2,21,23,24)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCc3c(N)c2c1c4ccncc4"}, {"compound_id": 3206711, "pref_name": "1-AMINO-2-[2-(DIBROMOPHENOXY)ETHOXY]-4-HYDROXYANTHRAQUINONE", "inchikey": "FCALKKFJQIDADI-UHFFFAOYSA-N", "inchi": "InChI=1/C22H15Br2NO5/c23-13-6-3-7-15(19(13)24)29-8-9-30-16-10-14(26)17-18(20(16)25)22(28)12-5-2-1-4-11(12)21(17)27/h1-7,10,26H,8-9,25H2", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(N)C(OCCOC=4C=CC=C(Br)C4Br)=CC(O)=C13"}, {"compound_id": 3242783, "pref_name": "FOSTHIETAN", "inchikey": "RHJOIOVESMTJEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h3-5H2,1-2H3", "smiles": "CCOP(=O)(OCC)N=C1SCS1"}, {"compound_id": 3460203, "pref_name": "3-(4-CHLOROPHENYL)-4-PHENYLISOTHIOCHROMENO[3,4-E][1,2]OXAZINE", "inchikey": "KTTYXCXHRMWDRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14ClNOS/c24-18-12-10-16(11-13-18)21-20(15-6-2-1-3-7-15)23-22(26-25-21)19-9-5-4-8-17(19)14-27-23/h1-14H", "smiles": "Clc1ccc(cc1)C2=NOC3=C4C=CC=CC4=CSC3=C2c5ccccc5"}, {"compound_id": 3458426, "pref_name": "1-((1H-INDAZOL-6-YL)METHYL)-3-(3-AMINOBENZYL)-6-BENZYL-5-HYDROXY-4-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "ZYLFWZWRSRMGBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H35N5O2/c35-29-13-7-12-26(18-29)22-38-31(17-15-24-8-3-1-4-9-24)33(40)32(20-25-10-5-2-6-11-25)39(34(38)41)23-27-14-16-28-21-36-37-30(28)19-27/h1-14,16,18-19,21,31-33,40H,15,17,20,22-23,35H2,(H,36,37)", "smiles": "Nc1cccc(CN2C(CCc3ccccc3)C(O)C(Cc4ccccc4)N(Cc5ccc6cn[nH]c6c5)C2=O)c1"}, {"compound_id": 3255441, "pref_name": "DISODIUM 2',2'''-[(2,4-DIHYDROXY-1,3-PHENYLENE)BIS(AZO-4,1-PHENYLENE)]BIS[6-METHYL[2,6'-BIBENZOTHIAZOLE]-7-SULPHONATE]", "inchikey": "WNXSCCXTLZXVGX-UHFFFAOYSA-L", "inchi": "InChI=1/C48H30N8O8S6.2Na/c1-23-3-15-34-41(43(23)69(59,60)61)67-47(51-34)27-9-17-31-37(21-27)65-45(49-31)25-5-11-29(12-6-25)53-55-33-19-20-36(57)39(40(33)58)56-54-30-13-7-26(8-14-30)46-50-32-18-10-28(22-38(32)66-46)48-52-35-16-4-24(2)44(42(35)68-48)70(62,63)64;;/h3-22,57-58H,1-2H3,(H,59,60,61)(H,62,63,64);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=C2SC(=NC2=CC=C1C)C3=CC=C4N=C(SC4=C3)C5=CC=C(N=NC6=CC=C(O)C(N=NC7=CC=C(C=C7)C8=NC9=CC=C(C=C9S8)C%10=NC%11=CC=C(C(=C%11S%10)S(=O)(=O)[O-])C)=C6O)C=C5"}, {"compound_id": 2324254, "pref_name": "DACLATASVIR DIHYDROCHLORIDE", "inchikey": "BVZLLUDATICXCI-JMSCDMLISA-N", "inchi": "InChI=1S/C40H50N8O6.2ClH/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6;;/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52);2*1H/t31-,32-,33-,34-;;/m0../s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.Cl.Cl"}, {"compound_id": 3192834, "pref_name": "3,3,4,4-TETRACHLOROTETRAHYDROTHIOPHENE 1,1-DIOXIDE", "inchikey": "GCAXGCSCRRVVLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Cl4O2S/c5-3(6)1-11(9,10)2-4(3,7)8/h1-2H2", "smiles": "ClC1(Cl)CS(=O)(=O)CC1(Cl)Cl"}, {"compound_id": 3440553, "pref_name": "(-)-BOTRYODIPLODIN DIMER", "inchikey": "LOKALHOVFCLNSO-IZIREBJPSA-N", "inchi": "InChI=1S/C14H22O5/c1-7-11(9(3)15)5-17-13(7)19-14-8(2)12(6-18-14)10(4)16/h7-8,11-14H,5-6H2,1-4H3/t7-,8-,11-,12-,13+,14+/m1/s1", "smiles": "C[C@H]1[C@H](O[C@@H]2OC[C@H]([C@H]2C)C(=O)C)OC[C@H]1C(=O)C"}, {"compound_id": 3247462, "pref_name": "(2S,3S,4S,5R)-6-[6-BROMO-4-[(DIMETHYLAMINO)METHYL]-3-ETHOXYCARBONYL-1-METHYL-2-(PHENYLSULFANYLMETHYL)INDOL-5-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "YWNDZUQXXCRSIJ-ZIWOYPDPSA-N", "inchi": "InChI=1S/C28H33BrN2O9S/c1-5-38-27(37)20-18(13-41-14-9-7-6-8-10-14)31(4)17-11-16(29)24(15(19(17)20)12-30(2)3)39-28-23(34)21(32)22(33)25(40-28)26(35)36/h6-11,21-23,25,28,32-34H,5,12-13H2,1-4H3,(H,35,36)/t21-,22-,23+,25-,28?/m0/s1", "smiles": "CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(c(c(CN(C)C)c12)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Br"}, {"compound_id": 3454504, "pref_name": "(E)-METHYL 2-(2-((3,4-DIMETHYL-2-OXO-2H-CHROMEN-6-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "IBIVFDBHFHXRBS-DEDYPNTBSA-N", "inchi": "InChI=1S/C23H22O6/c1-14-15(2)22(24)29-21-10-9-17(11-19(14)21)28-12-16-7-5-6-8-18(16)20(13-26-3)23(25)27-4/h5-11,13H,12H2,1-4H3/b20-13+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3OC(=O)C(=C(C)c3c2)C"}, {"compound_id": 3230973, "pref_name": "4-AMINO-N-[(1-ETHYL-2-PYRROLIDINYL)METHYL]-5-(ETHYLSULFONYL)-2-HYDROXYBENZAMIDE", "inchikey": "XBIBUXBARDPHCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21)", "smiles": "S(=O)(c1c(N)cc(O)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3435904, "pref_name": "RAC-3-(BENZYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-2-YLOXY)METHYL)-6-PHENYLPYRAN-2-ONE", "inchikey": "ZFRBLOWSLWKEOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24O4S/c30-26-18-29(24-13-5-2-6-14-24,20-32-25-16-15-22-11-7-8-12-23(22)17-25)33-28(31)27(26)34-19-21-9-3-1-4-10-21/h1-17,30H,18-20H2", "smiles": "OC1=C(SCc2ccccc2)C(=O)OC(COc3ccc4ccccc4c3)(C1)c5ccccc5"}, {"compound_id": 3250431, "pref_name": "METHYL HEPTAFLUOROPROPYLKETONE", "inchikey": "XJYXROGTQYHLTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3F7O/c1-2(13)3(6,7)4(8,9)5(10,11)12/h1H3", "smiles": "CC(=O)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3235380, "pref_name": "2-(N-(O-METHOXYPHENYL)CARBAMOYL)-3-NAPHTHYL ACETATE", "inchikey": "RKCVQLUEWCVWTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17NO4/c1-13(22)25-19-12-15-8-4-3-7-14(15)11-16(19)20(23)21-17-9-5-6-10-18(17)24-2/h3-12H,1-2H3,(H,21,23)", "smiles": "COc1ccccc1NC(=O)c1cc2c(cccc2)cc1OC(=O)C"}, {"compound_id": 3223296, "pref_name": "4,4'-DIHYDROXYTETRAPHENYLMETHANE", "inchikey": "BATCUENAARTUKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20O2/c26-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19,20-9-5-2-6-10-20)22-13-17-24(27)18-14-22/h1-18,26-27H", "smiles": "Oc1ccc(cc1)C(c1ccc(cc1)O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3250852, "pref_name": "TRALOPYRIL", "inchikey": "XNFIRYXKTXAHAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5BrClF3N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H", "smiles": "FC(F)(F)c1c(Br)c(C#N)c([nH]1)c1ccc(Cl)cc1"}, {"compound_id": 3429023, "pref_name": "[4-(4-AMINO-5-PHENYL-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-PHENYL]-METHANOL ", "inchikey": "QEKCMFKWDZHOOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O/c20-18-17-16(14-4-2-1-3-5-14)10-23(19(17)22-12-21-18)15-8-6-13(11-24)7-9-15/h1-10,12,24H,11H2,(H2,20,21,22)", "smiles": "Nc1ncnc2c1c(cn2c3ccc(CO)cc3)c4ccccc4"}, {"compound_id": 3261088, "pref_name": "PENTASODIUM 4-AMINO-6-[[3-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-SULPHONATOPHENYL]AZO]-3-[(2,5-DISULPHONATOPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "PDTDSYLFAWSLDO-UHFFFAOYSA-I", "inchi": "InChI=1/C25H17Cl2N9O16S5.5Na/c26-23-30-24(27)32-25(31-23)29-12-7-10(1-3-14(12)54(41,42)43)33-36-21-17(57(50,51)52)6-9-5-16(56(47,48)49)20(19(28)18(9)22(21)37)35-34-13-8-11(53(38,39)40)2-4-15(13)55(44,45)46;;;;;/h1-8,37H,28H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,29,30,31,32);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC=2C(N)=C3C(O)=C(N=NC4=CC=C(C(=C4)NC=5N=C(Cl)N=C(Cl)N5)S(=O)(=O)[O-])C(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])=C1)S(=O)(=O)[O-]"}, {"compound_id": 3232685, "pref_name": "N,N'-(4,6-DICHLOROPYRIMIDINE-2,5-DIYL)DIFORMAMIDE", "inchikey": "SJUZRTBKERGCTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2N4O2/c7-4-3(9-1-13)5(8)12-6(11-4)10-2-14/h1-2H,(H,9,13)(H,10,11,12,14)", "smiles": "Clc1nc(NC=O)nc(Cl)c1NC=O"}, {"compound_id": 3456656, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(1-METHYL-1H-1,2,4-TRIAZOL-5-YL)METHANONE O-METHYL OXIME", "inchikey": "KWSQOGARFUOJJT-FCDQGJHFSA-N", "inchi": "InChI=1S/C20H22N4O2/c1-14-9-10-15(2)18(11-14)26-12-16-7-5-6-8-17(16)19(23-25-4)20-21-13-22-24(20)3/h5-11,13H,12H2,1-4H3/b23-19+", "smiles": "CO\\N=C(/c1ccccc1COc2cc(C)ccc2C)\\c3ncnn3C"}, {"compound_id": 3440002, "pref_name": "4-METHYL-N-[4-(3-TRIFLUOROMETHYL-BENZYLOXY)-PHENYL]-N-(TOLUENE-4-SULFONYL)-BENZENESULFONAMIDE", "inchikey": "JZIZDAOEJVBRSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24F3NO5S2/c1-20-6-14-26(15-7-20)38(33,34)32(39(35,36)27-16-8-21(2)9-17-27)24-10-12-25(13-11-24)37-19-22-4-3-5-23(18-22)28(29,30)31/h3-18H,19H2,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N(c2ccc(OCc3cccc(c3)C(F)(F)F)cc2)S(=O)(=O)c4ccc(C)cc4"}, {"compound_id": 3211687, "pref_name": "FLUSILAZOLE", "inchikey": "FQKUGOMFVDPBIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3", "smiles": "C[Si](Cn1cncn1)(c2ccc(cc2)F)c3ccc(cc3)F"}, {"compound_id": 2321121, "pref_name": "TEBANICLINE", "inchikey": "MKTAGSRKQIGEBH-SSDOTTSWSA-N", "inchi": "InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1", "smiles": "Clc1ccc(OC[C@H]2CCN2)cn1"}, {"compound_id": 3241775, "pref_name": "BENZENEACETIC ACID, 2,4,5-TRICHLORO-", "inchikey": "CVJKKZSUHFEQTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl3O2/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)", "smiles": "OC(=O)Cc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3459794, "pref_name": "1-[2-(10BETA-DIHYDROARTEMISININOXY)ETHYL]-3-(4-BROMOPHENYL)UREA", "inchikey": "GLSYHBYHKCCRTF-YOGGEQNGSA-N", "inchi": "InChI=1S/C24H33BrN2O6/c1-14-4-9-19-15(2)20(29-13-12-26-22(28)27-17-7-5-16(25)6-8-17)30-21-24(19)18(14)10-11-23(3,31-21)32-33-24/h5-8,14-15,18-21H,4,9-13H2,1-3H3,(H2,26,27,28)/t14-,15-,18+,19+,20+,21-,23-,24-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCNC(=O)Nc3ccc(Br)cc3)O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5"}, {"compound_id": 2124236, "pref_name": "IBUPROFEN", "inchikey": "HEFNNWSXXWATRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)", "smiles": "CC(C)Cc1ccc(C(C)C(=O)O)cc1"}, {"compound_id": 3446069, "pref_name": "CIS-2,6-DIPHENYLTETRAHYDROTHIOPYRAN-4-ONE", "inchikey": "PPJHHCQGZVIWAR-CALCHBBNSA-N", "inchi": "InChI=1S/C17H16OS/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-10,16-17H,11-12H2/t16-,17+", "smiles": "O=C1C[C@H](S[C@H](C1)c2ccccc2)c3ccccc3"}, {"compound_id": 3427108, "pref_name": "BETULIN-3,28-DIOXIME", "inchikey": "LCYUMJIXWCZITH-ZGSUXBTKSA-N", "inchi": "InChI=1S/C30H48N2O2/c1-19(2)20-10-15-30(18-31-33)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32-34)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25,33-34H,1,8-17H2,2-7H3/b31-18+,32-24+/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC\\C(=N/O)\\C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)\\C=N\\O"}, {"compound_id": 3210092, "pref_name": "ETHYL CYCLOBUTANECARBOXYLATE", "inchikey": "SMVBADCAMQOTOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-2-9-7(8)6-4-3-5-6/h6H,2-5H2,1H3", "smiles": "CCOC(=O)C1CCC1"}, {"compound_id": 3459535, "pref_name": "3-(5-CHLORO-1H-INDOL-3-YL)-N-(3-(1-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL)PROPYL)PROPANAMIDE", "inchikey": "QYUGZUATPBAZOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23ClF3N3O2/c1-31-14-16(20-12-18(6-8-22(20)31)33-24(26,27)28)3-2-10-29-23(32)9-4-15-13-30-21-7-5-17(25)11-19(15)21/h5-8,11-14,30H,2-4,9-10H2,1H3,(H,29,32)", "smiles": "Cn1cc(CCCNC(=O)CCc2c[nH]c3ccc(Cl)cc23)c4cc(OC(F)(F)F)ccc14"}, {"compound_id": 3445646, "pref_name": "7-PHENYL-7H-PYRIMIDO[5',4':5,6]PYRANO[3,2-H]QUINOLINE-8,10(9H,11H)DITHIONE", "inchikey": "ABPMXUZIEHRLEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13N3OS2/c25-19-15-14(11-5-2-1-3-6-11)13-9-8-12-7-4-10-21-16(12)17(13)24-18(15)22-20(26)23-19/h1-10,14H,(H2,22,23,25,26)", "smiles": "S=C1NC2=C(C(c3ccccc3)c4ccc5cccnc5c4O2)C(=S)N1"}, {"compound_id": 3455868, "pref_name": "(E)-2-(2-((3,6-DICHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "ZBAXIVVTFVUNED-DHRITJCHSA-N", "inchi": "InChI=1S/C17H14Cl2F3N3O3/c1-23-15(26)13(25-27-2)10-6-4-3-5-9(10)8-28-16-12(18)7-11(14(19)24-16)17(20,21)22/h3-7H,8H2,1-2H3,(H,23,26)/b25-13+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2nc(Cl)c(cc2Cl)C(F)(F)F"}, {"compound_id": 3438127, "pref_name": "(S)-4-AMINO-3-(1-BENZAMIDOETHYL)-1,2,4-TRIAZOLE-5(1H)-THIONE", "inchikey": "UBQROLAKZMJEKE-ZETCQYMHSA-N", "inchi": "InChI=1S/C11H13N5OS/c1-7(9-14-15-11(18)16(9)12)13-10(17)8-5-3-2-4-6-8/h2-7H,12H2,1H3,(H,13,17)(H,15,18)/t7-/m0/s1", "smiles": "C[C@H](NC(=O)c1ccccc1)C2=NNC(=S)N2N"}, {"compound_id": 3226495, "pref_name": "DIMETHYLBIS(PALMITOYLOXY)STANNANE", "inchikey": "HLSQYZYSQQBWSP-UHFFFAOYSA-L", "inchi": "InChI=1/2C16H32O2.2CH3.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;;/h2*2-15H2,1H3,(H,17,18);2*1H3;/q;;;;+2/p-2/rC34H68O4Sn/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)37-39(3,4)38-34(36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-32H2,1-4H3", "smiles": "O=C(O[Sn](OC(=O)CCCCCCCCCCCCCCC)(C)C)CCCCCCCCCCCCCCC"}, {"compound_id": 3449231, "pref_name": "3,7-DIMETHYLOCT-6-ENYL CINNAMATE", "inchikey": "KMXKQELDKDGFRN-OUKQBFOZSA-N", "inchi": "InChI=1S/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3/b13-12+", "smiles": "CC(CCOC(=O)\\C=C\\c1ccccc1)CCC=C(C)C"}, {"compound_id": 3248391, "pref_name": "1-BROMO-3-FLUOROPROPANE", "inchikey": "VNHWPVLQRKKKRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6BrF/c4-2-1-3-5/h1-3H2", "smiles": "FCCCBr"}, {"compound_id": 3259649, "pref_name": "2,3-QUINOXALINEDIONE, 1,4-DIHYDRO-", "inchikey": "ABJFBJGGLJVMAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)", "smiles": "O=c1[nH]c2c([nH]c1=O)cccc2"}, {"compound_id": 3200898, "pref_name": "2-PROPENOIC ACID, 3-SULFOPROPYL ESTER, SODIUM SALT", "inchikey": "LDYPJGUPKKJBIB-UHFFFAOYSA-M", "inchi": "InChI=1/C6H10O5S.Na/c1-2-6(7)11-4-3-5-12(8,9)10;/h2H,1,3-5H2,(H,8,9,10);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)CCCOC(=O)C=C"}, {"compound_id": 3232199, "pref_name": "1,8-OCTANEDIOL", "inchikey": "OEIJHBUUFURJLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2", "smiles": "OCCCCCCCCO"}, {"compound_id": 3442623, "pref_name": "5-CHLORO-2-(THIOPHEN-2-YL)BENZO[D]OXAZOLE", "inchikey": "PSSAXTCZHXMOBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6ClNOS/c12-7-3-4-9-8(6-7)13-11(14-9)10-2-1-5-15-10/h1-6H", "smiles": "Clc1ccc2oc(nc2c1)c3cccs3"}, {"compound_id": 3252187, "pref_name": "2,5-BIS(3-METHOXYPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "VTFRIPCUJGVYKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O3/c1-19-13-7-3-5-11(9-13)15-17-18-16(21-15)12-6-4-8-14(10-12)20-2/h3-10H,1-2H3", "smiles": "COc1cc(ccc1)c1nnc(o1)c1cc(OC)ccc1"}, {"compound_id": 3260599, "pref_name": "N-(4-METHOXYBENZYL)-N-METHYLMETHANESULFONAMIDE", "inchikey": "WGQLJNNCVCEPNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3S/c1-11(15(3,12)13)8-9-4-6-10(14-2)7-5-9/h4-7H,8H2,1-3H3", "smiles": "COc1ccc(CN(C)S(C)(=O)=O)cc1"}, {"compound_id": 3219291, "pref_name": "BENZENESULFONIC ACID, 2-AMINO-3,6-DICHLORO-4-METHYL-", "inchikey": "MLEABORKMIGILK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl2NO3S/c1-3-2-4(8)7(14(11,12)13)6(10)5(3)9/h2H,10H2,1H3,(H,11,12,13)", "smiles": "Cc1cc(Cl)c(c(N)c1Cl)S(=O)(=O)O"}, {"compound_id": 3250381, "pref_name": "SODIUM METHYL-2,4(OR 2,6)-DINITROBENZENESULPHONATE", "inchikey": "UHWWQIGCUSDWDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O7S/c1-4-2-5(8(10)11)3-6(9(12)13)7(4)17(14,15)16/h2-3H,1H3,(H,14,15,16)", "smiles": "[Na+].Cc1cc(cc(c1[S]([O-])(=O)=O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3455642, "pref_name": "2-(3,5-DICHLORO-2,4-DIFLUOROPHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "OFRUCBDQJJTGLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4Cl2F4N2OS/c15-5-4-8(12(20)10(16)11(5)19)22-14(23)21-13(24-22)9-6(17)2-1-3-7(9)18/h1-4H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3cc(Cl)c(F)c(Cl)c3F"}, {"compound_id": 3122974, "pref_name": "BTX-A51", "inchikey": "RVZJFCNYSSUDCU-JOCQHMNTSA-N", "inchi": "InChI=1S/C18H25ClN6/c1-25-16(8-11-2-3-11)14(9-22-25)17-15(19)10-21-18(24-17)23-13-6-4-12(20)5-7-13/h9-13H,2-8,20H2,1H3,(H,21,23,24)/t12-,13-", "smiles": "Cn1ncc(-c2nc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)c1CC1CC1"}, {"compound_id": 3428267, "pref_name": "2-(3-CHLOROBENZYL)NAPHTHALEN-1-OL ", "inchikey": "KWGHSFDXFQUJHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClO/c18-15-6-3-4-12(11-15)10-14-9-8-13-5-1-2-7-16(13)17(14)19/h1-9,11,19H,10H2", "smiles": "Oc1c(Cc2cccc(Cl)c2)ccc3ccccc13"}, {"compound_id": 3231300, "pref_name": "DICRESULENE", "inchikey": "CRLWISMVRNPGKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O8S2/c1-8-3-12(16)14(24(18,19)20)6-10(8)5-11-7-15(25(21,22)23)13(17)4-9(11)2/h3-4,6-7,16-17H,5H2,1-2H3,(H,18,19,20)(H,21,22,23)", "smiles": "Cc1cc(O)c(cc1Cc1c(C)cc(O)c(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3233338, "pref_name": "TRIISOBUTYL CITRATE", "inchikey": "AGBVGLJAIGBYAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O7/c1-12(2)9-23-15(19)7-18(22,17(21)25-11-14(5)6)8-16(20)24-10-13(3)4/h12-14,22H,7-11H2,1-6H3", "smiles": "CC(C)COC(=O)CC(O)(CC(=O)OCC(C)C)C(=O)OCC(C)C"}, {"compound_id": 3209453, "pref_name": "2-HYDROXYDOXEPIN", "inchikey": "GRQPGTWGEQWMMM-CAOOACKPSA-N", "inchi": "InChI=1S/C19H21NO2/c1-20(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(21)12-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8+", "smiles": "CN(C)CC/C=C/1c2ccccc2COc2ccc(cc12)O"}, {"compound_id": 3260338, "pref_name": "3,9-DICHLORO-7-METHOXYACRIDINE", "inchikey": "RYRNQWYNHLLOGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2NO/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3", "smiles": "COc1cc2c(Cl)c3ccc(Cl)cc3nc2cc1"}, {"compound_id": 3436655, "pref_name": "HYDROXY-3-METHYL-1-(4-TOLYLTHIAZOL-2-YL)-1H-PYRAZOL-4-YL)BUTANE-1,3-DIONE", "inchikey": "VLROBEDMGNGGRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O3S/c1-10-4-6-13(7-5-10)14-9-25-18(19-14)21-17(24)16(12(3)20-21)15(23)8-11(2)22/h4-7,9,24H,8H2,1-3H3", "smiles": "CC(=O)CC(=O)c1c(C)nn(c1O)c2nc(cs2)c3ccc(C)cc3"}, {"compound_id": 3237159, "pref_name": "4,5-DIHYDROXYTETRAHYDRO-2H-IMIDAZOL-2-ONE", "inchikey": "NNTWKXKLHMTGBU-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H6N2O3/c6-1-2(7)5-3(8)4-1/h1-2,6-7H,(H2,4,5,8)/t1-,2+", "smiles": "O[C@H]1NC(=O)N[C@H]1O"}, {"compound_id": 3458920, "pref_name": "2-AMINO-4-(6'-METHYL-2'-(PHENYLTHIO)QUINOLIN-3'-YL)-6-(PHENYLYTHIO)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "BIESLFLBYVQESM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H19N5S2/c1-18-12-13-25-19(14-18)15-22(28(33-25)35-20-8-4-2-5-9-20)26-23(16-30)27(32)34-29(24(26)17-31)36-21-10-6-3-7-11-21/h2-15H,1H3,(H2,32,34)", "smiles": "Cc1ccc2nc(Sc3ccccc3)c(cc2c1)c4c(C#N)c(N)nc(Sc5ccccc5)c4C#N"}, {"compound_id": 3234029, "pref_name": "(20R)-3-OXOPREGN-4-ENE-20-CARBALDEHYDE", "inchikey": "XVPJEGGIGJLDQK-IJDPAOOOSA-N", "inchi": "InChI=1/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3", "smiles": "O=CC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C"}, {"compound_id": 3195175, "pref_name": "1-PENTANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,5-UNDECAFLUORO-N-(PHENYLMETHYL)-", "inchikey": "RMTNCHPOOXNCQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8F11NO2S/c13-8(14,9(15,16)11(19,20)21)10(17,18)12(22,23)27(25,26)24-6-7-4-2-1-3-5-7/h1-5,24H,6H2", "smiles": "C1=CC=C(C=C1)CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3193107, "pref_name": "ETHYL 2-CHLOROETHYLCARBAMATE", "inchikey": "QHSHDVYEJKLXLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10ClNO2/c1-2-9-5(8)7-4-3-6/h2-4H2,1H3,(H,7,8)", "smiles": "CCOC(=O)NCCCl"}, {"compound_id": 3249432, "pref_name": "[1,1'-BIPHENYL]-4-CARBOXAMIDE, N-(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)-", "inchikey": "ZRUUGRHGQSECFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H17NO3/c29-25-20-9-4-5-10-21(20)26(30)24-22(25)11-6-12-23(24)28-27(31)19-15-13-18(14-16-19)17-7-2-1-3-8-17/h1-16H,(H,28,31)", "smiles": "O=C(Nc1c2C(=O)c3c(cccc3)C(=O)c2ccc1)c1ccc(cc1)c1ccccc1"}, {"compound_id": 2123949, "pref_name": "EVANS BLUE", "inchikey": "ATNOAWAQFYGAOY-GPTZEZBUSA-J", "inchi": "InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;", "smiles": "Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]"}, {"compound_id": 3192844, "pref_name": "9-(2-CYANOETHYL)-9H-FLUORENE-9-CARBOXAMIDE", "inchikey": "VHPSPZRBIFYBNI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N2O/c18-11-5-10-17(16(19)20)14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10H2,(H2,19,20)", "smiles": "N#CCCC1(C(=O)N)C=2C=CC=CC2C=3C=CC=CC31"}, {"compound_id": 3234026, "pref_name": "6-CHLORO-N-NITROPYRIDAZIN-3-AMINE", "inchikey": "UJGJMUKTKKWYGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClN4O2/c5-3-1-2-4(7-6-3)8-9(10)11/h1-2H,(H,7,8)", "smiles": "[O-][N+](=O)Nc1ccc(Cl)nn1"}, {"compound_id": 3435256, "pref_name": "[[(5AS,8AS,9R)-8-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-5A,6,8A,9-TETRAHYDROISOBENZOFURO[6,5-F][1,3]BENZODIOXOL-5-YLIDENE]AMINO]3-NITROBENZENESULFONATE", "inchikey": "LCSQKZZRJDCCEB-SQKWZLBLSA-N", "inchi": "InChI=1S/C23H23NO10S/c1-28-17-5-11(6-18(29-2)22(17)30-3)19-12-7-15-16(33-10-32-15)8-13(12)21(24-34-35(4,26)27)14-9-31-23(25)20(14)19/h5-8,14,19-20H,9-10H2,1-4H3/b24-21-/t14-,19+,20+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)\\C(=N/OS(=O)(=O)C)\\c4cc5OCOc5cc24"}, {"compound_id": 2126833, "pref_name": "GEMIFLOXACIN", "inchikey": "ZRCVYEYHRGVLOC-HYARGMPZSA-N", "inchi": "InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+", "smiles": "CO/N=C1\\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN"}, {"compound_id": 3245944, "pref_name": "N-NITROSOETHANAMINE", "inchikey": "SCSKXSBERKMMJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2O/c1-2-3-4-5/h2H2,1H3,(H,3,5)", "smiles": "CCN=NO"}, {"compound_id": 3204960, "pref_name": "KELEVAN", "inchikey": "POSKOXIJDWDKPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl10O4/c1-2-31-7(29)4-3-6(28)5-8(30)9(18)11(20)13(22)10(8,19)14(23)12(9,21)15(11,24)17(26,27)16(13,14)25/h30H,2-5H2,1H3", "smiles": "CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(Cl)C4(Cl)C5(Cl)C(Cl)(C2(Cl)C3(Cl)C5(Cl)Cl)C14Cl"}, {"compound_id": 3439670, "pref_name": "5-(1-ETHYL-2-PHENYL-1H-INDOL-3-YLMETHYLENE)-PYRIMIDINE-2,4,6-TRIONE", "inchikey": "UMHIVSJXOSHKON-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O3/c1-2-24-17-11-7-6-10-14(17)15(18(24)13-8-4-3-5-9-13)12-16-19(25)22-21(27)23-20(16)26/h3-12H,2H2,1H3,(H2,22,23,25,26,27)", "smiles": "CCn1c(c(C=C2C(=O)NC(=O)NC2=O)c3ccccc13)c4ccccc4"}, {"compound_id": 3251875, "pref_name": "2(1H)-NAPHTHALENONE, OCTAHYDRO-", "inchikey": "LGVJRKCQQHOWAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-9H,1-7H2", "smiles": "O=C1CC[C@H]2CCCC[C@@H]2C1"}, {"compound_id": 3250296, "pref_name": "TERT-BUTYL L-ALANINATE", "inchikey": "TZHVYFBSLOMRCU-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H15NO2/c1-5(8)6(9)10-7(2,3)4/h5H,8H2,1-4H3/t5-/m0/s1", "smiles": "C[C@H](N)C(=O)OC(C)(C)C"}, {"compound_id": 3434626, "pref_name": "(2R,3S,5R)-2-(HYDROXYMETHYL)-5-(3-(4-METHOXYPHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-3-OL", "inchikey": "BTAZQWZCZXUEMC-YNEHKIRRSA-N", "inchi": "InChI=1S/C14H17N3O6Se/c1-22-9-2-4-10(5-3-9)24(20,21)14-15-8-17(16-14)13-6-11(19)12(7-18)23-13/h2-5,8,11-13,18-19H,6-7H2,1H3/t11-,12+,13+/m0/s1", "smiles": "COc1ccc(cc1)[Se](=O)(=O)c2ncn(n2)[C@H]3C[C@H](O)[C@@H](CO)O3"}, {"compound_id": 3213062, "pref_name": "(Z)-OCTADEC-9-ENYL DOCOSANOATE", "inchikey": "AOXNDJKHXBKZBT-ZZEZOPTASA-N", "inchi": "InChI=1/C40H78O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-39H2,1-2H3", "smiles": "O=C(OCCCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3438421, "pref_name": "1-[2-BIPHENYL-4-YL-2-OXO-ETHYL)-2-PHENYL-1H-INDOLE-3YL)METHYLENE)SEMICARBAZONE", "inchikey": "HYAVMHFDRRBJDW-BIZUNTBRSA-N", "inchi": "InChI=1S/C30H24N4O2/c31-30(36)33-32-19-26-25-13-7-8-14-27(25)34(29(26)24-11-5-2-6-12-24)20-28(35)23-17-15-22(16-18-23)21-9-3-1-4-10-21/h1-19H,20H2,(H3,31,33,36)/b32-19+", "smiles": "NC(=O)N\\N=C\\c1c(c2ccccc2)n(CC(=O)c3ccc(cc3)c4ccccc4)c5ccccc15"}, {"compound_id": 3435929, "pref_name": "N,N'-(PROPANE-1,3-DIYL)DIMETHANESULFONAMIDE", "inchikey": "OWCDTFBGAKPXKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14N2O4S2/c1-12(8,9)6-4-3-5-7-13(2,10)11/h6-7H,3-5H2,1-2H3", "smiles": "CS(=O)(=O)NCCCNS(=O)(=O)C"}, {"compound_id": 3201756, "pref_name": "DEAMINODICARBA-GLY-OXYTOCIN", "inchikey": "YHKWDHMRGAMOKU-YERQXQAOSA-N", "inchi": "InChI=1S/C42H65N11O12/c1-5-23(4)36-42(65)51-27(15-16-31(43)55)39(62)52-30(19-32(44)56)40(63)50-26(37(60)47-21-35(59)49-28(17-22(2)3)38(61)46-20-33(45)57)9-7-6-8-10-34(58)48-29(41(64)53-36)18-24-11-13-25(54)14-12-24/h11-14,22-23,26-30,36,54H,5-10,15-21H2,1-4H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,61)(H,47,60)(H,48,58)(H,49,59)(H,50,63)(H,51,65)(H,52,62)(H,53,64)/t23-,26?,27-,28-,29-,30-,36-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCCC(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O"}, {"compound_id": 3206315, "pref_name": "TP_6657", "inchikey": "URWFYYICOVFYIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20F10O9P2S2/c14-10(15,12(18,19)20)1-3-35-7-9(5-31-33(24,25)26,6-32-34(27,28)29)8-36(30)4-2-11(16,17)13(21,22)23/h1-8H2,(H2,24,25,26)(H2,27,28,29)", "smiles": "OP(O)(=O)OCC(COP(O)(O)=O)(CSCCC(F)(F)C(F)(F)F)CS(=O)CCC(F)(F)C(F)(F)F"}, {"compound_id": 3458629, "pref_name": "2-(2-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)THIAZOL-4-YL)ACETOHYDRAZIDE", "inchikey": "VZDYPNSRCFOEFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F2N5OS/c21-14-7-4-8-15(22)19(14)17-10-16(12-5-2-1-3-6-12)26-27(17)20-24-13(11-29-20)9-18(28)25-23/h1-8,13,17H,9-11,23H2,(H,25,28)", "smiles": "NNC(=O)CC1CSC(=N1)N2N=C(CC2c3c(F)cccc3F)c4ccccc4"}, {"compound_id": 3239275, "pref_name": "[(P-NONYLPHENOXY)METHYL]OXIRANE", "inchikey": "AVKQYWUBGXNBCW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-14-18-15-20-18/h10-13,18H,2-9,14-15H2,1H3", "smiles": "O(C1=CC=C(C=C1)CCCCCCCCC)CC2OC2"}, {"compound_id": 3242720, "pref_name": "AMINES, TALLOW, 8+1 EO (R=CH3)", "inchikey": "CBBXRDFUMAIZAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41NO9/c1-20(2-4-21)3-6-23-8-10-25-12-14-27-16-18-29-19-17-28-15-13-26-11-9-24-7-5-22/h21-22H,2-19H2,1H3", "smiles": "OCCN(C)CCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3241496, "pref_name": "4,6,8-TRIMETHYLAZULENE", "inchikey": "RUNBRXWUHPOTOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-9-7-10(2)12-5-4-6-13(12)11(3)8-9/h4-8H,1-3H3", "smiles": "Cc1cc(C)c2cccc2c(C)c1"}, {"compound_id": 3454616, "pref_name": "N-(2-METHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)CYCLOHEXANAMINE HYDROBROMIDE", "inchikey": "CJQDGZVQDGQZOV-GEEYTBSJSA-N", "inchi": "InChI=1S/C15H19N3S.BrH/c1-18-14(12-8-4-2-5-9-12)17-15(19-18)16-13-10-6-3-7-11-13;/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3;1H/b16-15+;", "smiles": "Br.CN1S\\C(=N\\C2CCCCC2)\\N=C1c3ccccc3"}, {"compound_id": 3439098, "pref_name": "1-(2,4-DIMETHOXYPHENYL)-2-METHYL PROP-2-EN-1-ONE", "inchikey": "VRBDQZCYRPKRQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-8(2)12(13)10-6-5-9(14-3)7-11(10)15-4/h5-7H,1H2,2-4H3", "smiles": "COc1ccc(C(=O)C(=C)C)c(OC)c1"}, {"compound_id": 3238112, "pref_name": "NONANE, 1,1-DIMETHOXY-", "inchikey": "LYLVOCPDQAOQKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h11H,4-10H2,1-3H3", "smiles": "CCCCCCCCC(OC)OC"}, {"compound_id": 3216091, "pref_name": "BENZONITRILE, 4-FORMYL-", "inchikey": "WZWIQYMTQZCSKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H", "smiles": "O=Cc1ccc(cc1)C#N"}, {"compound_id": 3229339, "pref_name": "ISOXABEN", "inchikey": "PMHURSZHKKJGBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)", "smiles": "CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC"}, {"compound_id": 3237266, "pref_name": "1-BROMOHEPTADECAFLUOROOCTANE", "inchikey": "WTWWXOGTJWMJHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br"}, {"compound_id": 3245927, "pref_name": "CARBONOCHLORIDIC ACID, 3-CHLOROPROPYL ESTER", "inchikey": "MTXMEFUEBCFWCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl2O2/c5-2-1-3-8-4(6)7/h1-3H2", "smiles": "ClCCCOC(Cl)=O"}, {"compound_id": 3216300, "pref_name": "5-HEXYLPYRIMIDINE-2,4,6-TRIAMINE", "inchikey": "RLGBSGOJEYAKKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N5/c1-2-3-4-5-6-7-8(11)14-10(13)15-9(7)12/h2-6H2,1H3,(H6,11,12,13,14,15)", "smiles": "CCCCCCc1c(N)nc(N)nc1N"}, {"compound_id": 3435448, "pref_name": "N-(4-BROMO-2-METHYL-6-(2-(3-(TRIFLUOROMETHYL)BENZYL)HYDRAZINECARBONYL)PHENYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "KFOBNPYHZBPBFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25BrF3N3O2/c1-13-8-16(23)10-17(19(13)28-18(30)11-21(2,3)4)20(31)29-27-12-14-6-5-7-15(9-14)22(24,25)26/h5-10,27H,11-12H2,1-4H3,(H,28,30)(H,29,31)", "smiles": "Cc1cc(Br)cc(C(=O)NNCc2cccc(c2)C(F)(F)F)c1NC(=O)CC(C)(C)C"}, {"compound_id": 2320771, "pref_name": "SULFADIMETHOXINE SODIUM", "inchikey": "DQDZQHMCPDUUPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N4O4S.Na/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9;/h3-7H,13H2,1-2H3;/q-1;+1", "smiles": "COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1.[Na+]"}, {"compound_id": 3196466, "pref_name": "DIDOCOSYL AZELATE", "inchikey": "SJEWQCUENCROCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H104O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-46-50-56-52(54)48-44-40-39-41-45-49-53(55)57-51-47-43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3246015, "pref_name": "4,4-DIPHENYLBUTYRONITRILE", "inchikey": "JYHNHWMZIXPAEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N/c17-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12H2", "smiles": "N#CCCC(c1ccccc1)c1ccccc1"}, {"compound_id": 3229453, "pref_name": "1-((4-METHYLPHENYL)AMINO)-4-(PHENYLAMINO)ANTHRAQUINONE", "inchikey": "WQNMFEKGZGXWQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20N2O2/c1-17-11-13-19(14-12-17)29-23-16-15-22(28-18-7-3-2-4-8-18)24-25(23)27(31)21-10-6-5-9-20(21)26(24)30/h2-16,28-29H,1H3", "smiles": "Cc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3ccccc3)cc2)cc1"}, {"compound_id": 2124842, "pref_name": "ORPHENADRINE CITRATE", "inchikey": "MMMNTDFSPSQXJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3212581, "pref_name": "1-ETHYL-2-[3-(1-ETHYL-4(1H)-QUINOLYLIDENE)PROP-1-ENYL]QUINOLINIUM IODIDE", "inchikey": "AIUPVZRNWAATQJ-UHFFFAOYSA-M", "inchi": "InChI=1/C25H25N2.HI/c1-3-26-19-18-20(23-13-6-8-15-25(23)26)11-9-12-22-17-16-21-10-5-7-14-24(21)27(22)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=CC2=C(C1)C=CC(C=CC=C3C=CN(C=4C=CC=CC34)CC)=[N+]2CC"}, {"compound_id": 2127983, "pref_name": "RACECADOTRIL", "inchikey": "ODUOJXZPIYUATO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)", "smiles": "CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1"}, {"compound_id": 3244286, "pref_name": "DISPERSE BLUE 77", "inchikey": "DYALWCKAJBVSBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12N2O6/c23-13-8-6-11(21-10-4-2-1-3-5-10)15-17(13)20(26)18-14(24)9-7-12(22(27)28)16(18)19(15)25/h1-9,21,23-24H", "smiles": "Oc1ccc(Nc2ccccc2)c2c1C(=O)c1c(C2=O)c(ccc1O)[N+](=O)[O-]"}, {"compound_id": 3454784, "pref_name": "5-ISOPROPYL-5-METHYL-1,3-DINITRO-N-(PENTAN-3-YL)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-AMINE", "inchikey": "XUAFPIOQGVRMOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N3O4/c1-6-13(7-2)20-17-16(21(23)24)11-15-14(18(17)22(25)26)9-8-10-19(15,5)12(3)4/h11-13,20H,6-10H2,1-5H3", "smiles": "CCC(CC)Nc1c(cc2c(CCCC2(C)C(C)C)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3258218, "pref_name": "N-PHENYL-2-NAPHTHYLAMINE", "inchikey": "KEQFTVQCIQJIQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H", "smiles": "c3c(Nc1ccccc1)cc2ccccc2c3"}, {"compound_id": 3231931, "pref_name": "2-[2-[2-(2,6-DICHLOROANILINO)-5-SULFOOXYPHENYL]ACETYL]OXYACETIC ACID", "inchikey": "LUTJZJPNYASPOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl2NO8S/c17-11-2-1-3-12(18)16(11)19-13-5-4-10(27-28(23,24)25)6-9(13)7-15(22)26-8-14(20)21/h1-6,19H,7-8H2,(H,20,21)(H,23,24,25)", "smiles": "c1cc(c(c(c1)Cl)Nc1ccc(cc1CC(=O)OCC(=O)O)OS(=O)(=O)O)Cl"}, {"compound_id": 3447766, "pref_name": "2-(N-ETHOXYCARBONYLIMINO)-5-METHYL-3-(3-TRIFLUOROMETHYLPHENYL)-1,3-THIAZOLINE", "inchikey": "FJZRXVIPEJNNNZ-LDADJPATSA-N", "inchi": "InChI=1S/C14H13F3N2O2S/c1-3-21-13(20)18-12-19(8-9(2)22-12)11-6-4-5-10(7-11)14(15,16)17/h4-8H,3H2,1-2H3/b18-12+", "smiles": "CCOC(=O)\\N=C/1\\SC(=CN1c2cccc(c2)C(F)(F)F)C"}, {"compound_id": 3447716, "pref_name": "SEC-BUTYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZOATE", "inchikey": "FQEQPLVVGYTYIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO4/c1-3-11(2)25-19(24)15-10-12(8-9-16(15)20)21-17(22)13-6-4-5-7-14(13)18(21)23/h8-11H,3-7H2,1-2H3", "smiles": "CCC(C)OC(=O)c1cc(ccc1Cl)N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 3247485, "pref_name": "DIHYDRO-3-(ISOOCTENYL)FURAN-2,5-DIONE", "inchikey": "CLZKIKBLGCCACX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O3/c1-9(2)6-4-3-5-7-10-8-11(13)15-12(10)14/h8-9H,3-7H2,1-2H3", "smiles": "O=C1OC(=O)C(=C1)CCCCCC(C)C"}, {"compound_id": 3225190, "pref_name": "3-BUTYLIDENE-7-HYDROXYPHTHALIDE", "inchikey": "XLFDJKJEYMKLJX-YFHOEESVSA-N", "smiles": "CCCC=C1C2=C(C(=CC=C2)O)C(=O)O1"}, {"compound_id": 3447662, "pref_name": "ACETYLATED DIHYDROBENZOFURAN", "inchikey": "JQYIMVNLVAAGIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O5/c1-8(7-19-10(3)17)14-5-11-4-13(18)12(9(2)16)6-15(11)20-14/h4,6,14,18H,1,5,7H2,2-3H3", "smiles": "CC(=O)OCC(=C)C1Cc2cc(O)c(cc2O1)C(=O)C"}, {"compound_id": 3433669, "pref_name": "N-(2-METHYL-16-OXOOXACYCLOHEXADECAN-5-YL)-2-NITROBENZENESULFONAMIDE", "inchikey": "SCZWTBHMXIPYJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34N2O6S/c1-18-16-17-19(12-8-6-4-2-3-5-7-9-15-22(25)30-18)23-31(28,29)21-14-11-10-13-20(21)24(26)27/h10-11,13-14,18-19,23H,2-9,12,15-17H2,1H3", "smiles": "CC1CCC(CCCCCCCCCCC(=O)O1)NS(=O)(=O)c2ccccc2[N+](=O)[O-]"}, {"compound_id": 3434820, "pref_name": "N-(4-CHLOROPHENYLAMINYLTHIO)-N'-(2,6-DIFLUOROBENZOYL)-N-(4-CHLOROPHENYL)UREA", "inchikey": "JJTNXTKODIZHSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13Cl2F2N3O2S/c21-12-4-8-14(9-5-12)26-30-27(15-10-6-13(22)7-11-15)20(29)25-19(28)18-16(23)2-1-3-17(18)24/h1-11,26H,(H,25,28,29)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(SNc2ccc(Cl)cc2)c3ccc(Cl)cc3"}, {"compound_id": 3438288, "pref_name": "2,3-DIHYDRO-9-METHYL-2-THIOXOPYRIMIDO[4,5-B]QUINOLIN-4(1H)-ONE", "inchikey": "IQYJMDXDPBRMSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3OS/c1-6-3-2-4-7-5-8-10(13-9(6)7)14-12(17)15-11(8)16/h2-5H,1H3,(H2,13,14,15,16,17)", "smiles": "Cc1cccc2cc3C(=O)NC(=S)Nc3nc12"}, {"compound_id": 3205225, "pref_name": "5-HYDROXY-9-(HYDROXYMETHYL)-2-METHYL-8,11-DIHYDROPYRANO[2,3-G][1]BENZOXEPIN-4-ONE", "inchikey": "IAMAGCYHFCOILS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O5/c1-8-4-11(17)14-12(18)5-13-10(15(14)20-8)3-2-9(6-16)7-19-13/h2,4-5,16,18H,3,6-7H2,1H3", "smiles": "Cc1cc(=O)c2c(cc3c(c2o1)CC=C(CO3)CO)O"}, {"compound_id": 3242778, "pref_name": "DIOXIFEDRINE", "inchikey": "DDBFLXGTCAVAFD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO3/c1-6(11-2)10(14)7-3-4-8(12)9(13)5-7/h3-6,10-14H,1-2H3", "smiles": "CNC(C)C(O)c1ccc(O)c(O)c1"}, {"compound_id": 3235170, "pref_name": "DISODIUM 4-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4'-[(2-HYDROXY-1-NAPHTHYL)AZO][1,1'-BIPHENYL]-2,2'-DISULPHONATE", "inchikey": "JCGDEGCAEZOBSD-UHFFFAOYSA-L", "inchi": "InChI=1/C32H24N6O8S2.2Na/c1-19-30(32(40)38(37-19)23-8-3-2-4-9-23)35-33-21-12-14-25(28(17-21)47(41,42)43)26-15-13-22(18-29(26)48(44,45)46)34-36-31-24-10-6-5-7-20(24)11-16-27(31)39;;/h2-18,30,39H,1H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=3C=CC(N=NC4=C(O)C=CC=5C=CC=CC54)=CC3S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])C=6C=CC=CC6"}, {"compound_id": 3439213, "pref_name": "2-(2,4-DIHYDROXY-PHENYL)-3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-THIAZOLIDIN-4-ONE", "inchikey": "YGLSXTCXHXBGBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N6O6S/c1-16-12-26(40)42-24-14-20(9-11-21(16)24)41-30-33-28(32-29(34-30)35(2)3)31-17-4-6-18(7-5-17)36-25(39)15-43-27(36)22-10-8-19(37)13-23(22)38/h4-14,27,37-38H,15H2,1-3H3,(H,31,32,33,34)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SCC3=O)c4ccc(O)cc4O)nc(Oc5ccc6C(=CC(=O)Oc6c5)C)n1"}, {"compound_id": 3207139, "pref_name": "4-AMINOPYRAZOLO(3,4-D)PYRIMIDINE", "inchikey": "YJMNLDSYAAJOPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5S/c6-3-2-1-7-10-4(2)9-5(11)8-3/h1H,(H4,6,7,8,9,10,11)", "smiles": "Nc1nc(=S)nc2[nH][nH]cc12"}, {"compound_id": 3460767, "pref_name": "2-(2-(4-METHYLPIPERAZIN-1-YL)-4-PHENYLTHIAZOL-5-YL)-3-(2-NITROPHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "PMWWIYBUKKHRNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24N6O3S/c1-31-15-17-32(18-16-31)28-30-24(19-9-3-2-4-10-19)25(38-28)26-29-21-12-6-5-11-20(21)27(35)33(26)22-13-7-8-14-23(22)34(36)37/h2-14H,15-18H2,1H3", "smiles": "CN1CCN(CC1)c2nc(c3ccccc3)c(s2)C4=Nc5ccccc5C(=O)N4c6ccccc6[N+](=O)[O-]"}, {"compound_id": 3206657, "pref_name": "1-(O-TOLYL)BIGUANIDE", "inchikey": "SQZCAOHYQSOZCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)", "smiles": "Cc1ccccc1N=C(N)N=C(N)N"}, {"compound_id": 3199861, "pref_name": "(HEPTAFLUOROPROPYL)TRIMETHYLSILANE", "inchikey": "PKLASFRWKXWKII-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9F7Si/c1-14(2,3)6(12,13)4(7,8)5(9,10)11/h1-3H3", "smiles": "C[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3222246, "pref_name": "DEHYDROHELIOTRINE", "inchikey": "KYSOVPPHGLNVRV-ULKWEWGCSA-N", "inchi": "InChI=1S/C16H25NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,7,10-11,13,18,20H,6,8-9H2,1-4H3/t11?,13-,16?/m0/s1", "smiles": "CC(C)C(C(C)OC)(C(=O)OCC1=C2[C@H](CCN2C=C1)O)O"}, {"compound_id": 3445371, "pref_name": "4-((5-(1H-INDOL-3-YL)-3-PHENYL-4,5-DIHYDROISOXAZOL-4-YL)METHYL)MORPHOLINE", "inchikey": "PDFYKKURFMOUES-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O2/c1-2-6-16(7-3-1)21-19(15-25-10-12-26-13-11-25)22(27-24-21)18-14-23-20-9-5-4-8-17(18)20/h1-9,14,19,22-23H,10-13,15H2", "smiles": "C(C1C(ON=C1c2ccccc2)c3c[nH]c4ccccc34)N5CCOCC5"}, {"compound_id": 3248606, "pref_name": "2-BENZOTHIAZOLESULFENAMIDE, N,N-BIS(1-METHYLETHYL)-", "inchikey": "ILSQBBRAYMWZLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2S2/c1-9(2)15(10(3)4)17-13-14-11-7-5-6-8-12(11)16-13/h5-10H,1-4H3", "smiles": "CC(C)N(Sc1nc2c(s1)cccc2)C(C)C"}, {"compound_id": 3216645, "pref_name": "METHYLAZOXYMETHANOL", "inchikey": "BJNBRIBHKLJMAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3", "smiles": "C[N+]([O-])=NCO"}, {"compound_id": 3199814, "pref_name": "PROPANE, 1,1'-SULFONYLBIS-", "inchikey": "JEXYCADTAFPULN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2S/c1-3-5-9(7,8)6-4-2/h3-6H2,1-2H3", "smiles": "CCCS(=O)(=O)CCC"}, {"compound_id": 2324551, "pref_name": "FGFR INHIBITOR DEBIO 1347", "inchikey": "BEMNJULZEQTDJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)", "smiles": "Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1"}, {"compound_id": 3202535, "pref_name": "L-NITROARGININE METHYL ESTER", "inchikey": "KCWZGJVSDFYRIX-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1", "smiles": "COC(=O)C(CCCN=C(N)N[N+](=O)[O-])N"}, {"compound_id": 3246907, "pref_name": "2-[3-(2,5-DIHYDROXYPHENYL)-1-OXOPROPYL]CYCLOPENTAN-1-ONE", "inchikey": "GUWNWVMZYFPNSS-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16O4/c15-10-5-7-12(16)9(8-10)4-6-14(18)11-2-1-3-13(11)17/h5,7-8,11,15-16H,1-4,6H2", "smiles": "O=C(CCC1=CC(O)=CC=C1O)C2C(=O)CCC2"}, {"compound_id": 3252558, "pref_name": "2,2''-[(2,2'-DICHLORO-4,4'-BIPHENYLYLENE)BIS(AZO)]BIS[4'-CHLORO-2',5'-DIMETHOXYACETOACETANILIDE]", "inchikey": "HPQHLIUTBIRGBT-UHFFFAOYSA-N", "inchi": "InChI=1/C34H28Cl4N6O6/c1-17(45)31(33(47)39-20-7-5-19(35)6-8-20)43-41-21-9-11-23(25(36)13-21)24-12-10-22(14-26(24)37)42-44-32(18(2)46)34(48)40-28-16-29(49-3)27(38)15-30(28)50-4/h5-16,31-32H,1-4H3,(H,39,47)(H,40,48)", "smiles": "O=C(NC1=CC=C(Cl)C=C1)C(N=NC=2C=CC(=C(Cl)C2)C3=CC=C(N=NC(C(=O)NC4=CC(OC)=C(Cl)C=C4OC)C(=O)C)C=C3Cl)C(=O)C"}, {"compound_id": 3435126, "pref_name": "(S)-TERT-BUTYL 1-((10-BROMO-2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE-2-CARBIMIDATE", "inchikey": "MPRMAZZDEJLSNI-NRFANRHFSA-N", "inchi": "InChI=1S/C28H35BrN2O5/c1-28(2,3)36-27(30)21-9-8-10-31(21)15-20-18-13-24(34-6)22(32-4)11-16(18)17-12-23(33-5)25(35-7)14-19(17)26(20)29/h11-14,21,30H,8-10,15H2,1-7H3/t21-/m0/s1", "smiles": "COc1cc2c(Br)c(CN3CCC[C@H]3C(=N)OC(C)(C)C)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3236438, "pref_name": "(R)-TRIMIPRAMINE", "inchikey": "ZSCDBOWYZJWBIY-MRXNPFEDSA-N", "inchi": "InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/t16-/m1/s1", "smiles": "C[C@H](CN(C)C)CN1c2ccccc2CCc2ccccc12"}, {"compound_id": 3215017, "pref_name": "2-AMINOPHENANTHRENE", "inchikey": "ZEAWSFHWVLOENK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,15H2", "smiles": "Nc1ccc2c(ccc3ccccc23)c1"}, {"compound_id": 3261120, "pref_name": "AFUROLOL", "inchikey": "NFXPPCYKSAAUMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO4/c1-15(2,3)16-7-11(17)9-19-12-6-4-5-10-8-20-14(18)13(10)12/h4-6,11,16-17H,7-9H2,1-3H3", "smiles": "CC(C)(C)NCC(O)COc1cccc2COC(=O)c12"}, {"compound_id": 3227339, "pref_name": "4'-CHLORO-5-FLUORO-2-HYDROXYBENZOPHENONE", "inchikey": "AYBQWBCUAWOLCT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8ClFO2/c14-9-3-1-8(2-4-9)13(17)11-7-10(15)5-6-12(11)16/h1-7,16H", "smiles": "O=C(C1=CC=C(Cl)C=C1)C2=CC(F)=CC=C2O"}, {"compound_id": 3447768, "pref_name": "ETHYL 5-PROPYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENECARBAMATE", "inchikey": "WXOGDJKMDYBHCG-XSFVSMFZSA-N", "inchi": "InChI=1S/C16H17F3N2O2S/c1-3-6-13-10-21(14(24-13)20-15(22)23-4-2)12-8-5-7-11(9-12)16(17,18)19/h5,7-10H,3-4,6H2,1-2H3/b20-14+", "smiles": "CCCC1=CN(\\C(=N/C(=O)OCC)\\S1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3210852, "pref_name": "ISOBUTYL PYRUVATE", "inchikey": "WFERWTFFEKELDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-5(2)4-10-7(9)6(3)8/h5H,4H2,1-3H3", "smiles": "CC(C)COC(=O)C(=O)C"}, {"compound_id": 3447961, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(2-(M-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "YLCUPUQYCQJPBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O2/c1-4-17-19(22)20(25(3)24-17)21(26)23-13-15-9-5-6-11-18(15)27-16-10-7-8-14(2)12-16/h5-12H,4,13H2,1-3H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccccc2Oc3cccc(C)c3)c1Cl"}, {"compound_id": 3430071, "pref_name": "CEPHAELINE", "inchikey": "DTGZHCFJNDAHEN-OZEXIGSWSA-N", "inchi": "InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1", "smiles": "CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45"}, {"compound_id": 3432227, "pref_name": "SID49641894 ", "inchikey": "UELQPMYVOWTTFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13FN2O/c1-18-14-5-3-2-4-13(14)17-15(18)10-19-12-8-6-11(16)7-9-12/h2-9H,10H2,1H3", "smiles": "Cn1c(COc2ccc(F)cc2)nc3ccccc13"}, {"compound_id": 2125952, "pref_name": "BENZODIAZEPINE", "inchikey": "SVUOLADPCWQTTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H", "smiles": "C1=Cc2ccccc2NN=C1"}, {"compound_id": 3458955, "pref_name": "{4-[3-(4-CHLORO-PHENYL)-2-(4-CHLORO-PHENYLIMINO)-4-OXOTHIAZOLIDIN-5-YLIDENEMETHYL]-PHENOXY}-ACETIC ACID", "inchikey": "HYKOPRFUIQKMRR-CIFGJUBISA-N", "inchi": "InChI=1S/C24H16Cl2N2O4S/c25-16-3-7-18(8-4-16)27-24-28(19-9-5-17(26)6-10-19)23(31)21(33-24)13-15-1-11-20(12-2-15)32-14-22(29)30/h1-13H,14H2,(H,29,30)/b21-13+,27-24-", "smiles": "OC(=O)COc1ccc(\\C=C/2\\S\\C(=N/c3ccc(Cl)cc3)\\N(C2=O)c4ccc(Cl)cc4)cc1"}, {"compound_id": 3198408, "pref_name": "PROPYL LEVULINATE", "inchikey": "QOSMNYMQXIVWKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-3-6-11-8(10)5-4-7(2)9/h3-6H2,1-2H3", "smiles": "CCCOC(=O)CCC(C)=O"}, {"compound_id": 3195949, "pref_name": "C14-LAS B M=8, N=5", "inchikey": "RKYCVNCFBIXNKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O3S/c1-3-5-7-8-9-11-13-18(12-10-6-4-2)19-14-16-20(17-15-19)24(21,22)23/h14-18H,3-13H2,1-2H3,(H,21,22,23)", "smiles": "OS(C1=CC=C(C(CCCCC)CCCCCCCC)C=C1)(=O)=O"}, {"compound_id": 3227066, "pref_name": "1-METHYL-1H-PYRROLE-2-CARBOXALDEHYDE", "inchikey": "OUKQTRFCDKSEPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3", "smiles": "Cn1cccc1C=O"}, {"compound_id": 3428288, "pref_name": "2-NAPHTHALEN-2-YLMETHYL-NAPHTHALEN-1-OL ", "inchikey": "NAIZARKZXWBYBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16O/c22-21-19(12-11-17-6-3-4-8-20(17)21)14-15-9-10-16-5-1-2-7-18(16)13-15/h1-13,22H,14H2", "smiles": "Oc1c(Cc2ccc3ccccc3c2)ccc4ccccc14"}, {"compound_id": 3252861, "pref_name": "(2H10)-P-XYLENE", "inchikey": "URLKBWYHVLBVBO-ZGYYUIRESA-N", "inchi": "InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3/i1D3,2D3,3D,4D,5D,6D", "smiles": "[2H]C1=C([2H])C(=C([2H])C([2H])=C1C([2H])([2H])[2H])C([2H])([2H])[2H]"}, {"compound_id": 3196474, "pref_name": "SODIUM 2-((4-(3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)PHENYL)SULPHONYL)ETHYL SULPHATE", "inchikey": "SCHJOQNFJJUICL-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H17ClN2O6S2/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)27(21,22)12-11-26-28(23,24)25/h1-8H,9-12H2,(H,23,24,25)", "smiles": "[Na+].[O-]S(=O)(=O)OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1"}, {"compound_id": 3237496, "pref_name": "2-CHLORO-N-(2,6-DICHLOROPHENYL)-N-PHENYLACETAMIDE", "inchikey": "BPEUHDIEZQWRGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl3NO/c15-9-13(19)18(10-5-2-1-3-6-10)14-11(16)7-4-8-12(14)17/h1-8H,9H2", "smiles": "ClCC(=O)N(c1ccccc1)c1c(Cl)cccc1Cl"}, {"compound_id": 3459854, "pref_name": "(3S,4AR,4BS,6AS,7S,9AS,9BS,11AR)-N,N-DIETHYL-3-FLUORO-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "JPOAJVXSZNVFCE-CDTHWJRJSA-N", "inchi": "InChI=1S/C24H39FN2O2/c1-6-27(7-2)21(28)18-10-9-16-15-8-11-20-24(4,14-19(25)22(29)26(20)5)17(15)12-13-23(16,18)3/h15-20H,6-14H2,1-5H3/t15-,16-,17-,18+,19-,20+,23-,24+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H](F)C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3457908, "pref_name": "(Z)-2-(5-((6-((4-CYANOBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "NDWVMTBTDFBSAH-FBHDLOMBSA-N", "inchi": "InChI=1S/C24H16N2O4S2/c25-12-15-1-3-16(4-2-15)14-30-20-8-7-18-9-17(5-6-19(18)11-20)10-21-23(29)26(13-22(27)28)24(31)32-21/h1-11H,13-14H2,(H,27,28)/b21-10-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4ccc(cc4)C#N)ccc3c2)\\C1=O"}, {"compound_id": 3448787, "pref_name": "ERYTHRO-1-BENZYL-3-((2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "HOCKLGZDTABYEP-XLIONFOSSA-N", "inchi": "InChI=1S/C21H23NO4/c23-20(16-8-9-18-19(13-16)26-12-11-25-18)17-7-4-10-22(21(17)24)14-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17,20,23H,4,7,10-12,14H2/t17-,20+/m1/s1", "smiles": "O[C@H]([C@H]1CCCN(Cc2ccccc2)C1=O)c3ccc4OCCOc4c3"}, {"compound_id": 3436880, "pref_name": "2-(3,4-DIMETHOXYBENZYLAMINO)-7,8,9,10-TETRAHYDROAZEPINO[2,1-B]QUINAZOLIN-12(6H)-ONE", "inchikey": "ZBCLBFBHYOMBEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O3/c1-27-19-10-7-15(12-20(19)28-2)14-23-16-8-9-18-17(13-16)22(26)25-11-5-3-4-6-21(25)24-18/h7-10,12-13,23H,3-6,11,14H2,1-2H3", "smiles": "COc1ccc(CNc2ccc3N=C4CCCCCN4C(=O)c3c2)cc1OC"}, {"compound_id": 2124736, "pref_name": "NAPROXEN", "inchikey": "CMWTZPSULFXXJA-VIFPVBQESA-N", "inchi": "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1", "smiles": "COc1ccc2cc([C@H](C)C(=O)O)ccc2c1"}, {"compound_id": 3446496, "pref_name": "7-DODECYLOXYCOUMARIN", "inchikey": "CNVYZWQFAPGKEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-23-19-14-12-18-13-15-21(22)24-20(18)17-19/h12-15,17H,2-11,16H2,1H3", "smiles": "CCCCCCCCCCCCOc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3212425, "pref_name": "NOBILETIN", "inchikey": "MRIAQLRQZPPODS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3", "smiles": "COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC"}, {"compound_id": 3438669, "pref_name": "1-(2-(H-INDOL-3-YL)ETHYL)-4,4,6-TRIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "MHNQRHUFCAGJKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3S/c1-12-10-17(2,3)19-16(21)20(12)9-8-13-11-18-15-7-5-4-6-14(13)15/h4-7,10-11,18H,8-9H2,1-3H3,(H,19,21)", "smiles": "CC1=CC(C)(C)NC(=S)N1CCc2c[nH]c3ccccc23"}, {"compound_id": 3426626, "pref_name": "PHENCYCLIDINE", "inchikey": "JTJMJGYZQZDUJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2", "smiles": "C1CCN(CC1)C2(CCCCC2)c3ccccc3"}, {"compound_id": 3444420, "pref_name": "(S)-4-METHOXY-3-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ACETAMIDO)-4-OXOBUTANOIC ACID", "inchikey": "VBICRBWCQOFXBX-ZETCQYMHSA-N", "inchi": "InChI=1S/C11H14N4O7/c1-6-12-4-9(15(20)21)14(6)5-8(16)13-7(3-10(17)18)11(19)22-2/h4,7H,3,5H2,1-2H3,(H,13,16)(H,17,18)/t7-/m0/s1", "smiles": "COC(=O)[C@H](CC(=O)O)NC(=O)Cn1c(C)ncc1[N+](=O)[O-]"}, {"compound_id": 3235252, "pref_name": "2-METHYLHIPPURIC ACID", "inchikey": "YOEBAVRJHRCKRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)", "smiles": "CC1=CC=CC=C1C(=O)NCC(=O)O"}, {"compound_id": 3235353, "pref_name": "DICHLOROBIS(<U+03B7>5-CYCLOPENTA-2,4-DIEN-1-YL)VANADIUM", "inchikey": "MDWJZZZKWHLMQP-UHFFFAOYSA-L", "inchi": "InChI=1/2C5H5.2ClH.V/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q;;;;+2/p-2/rC10H10Cl2V/c11-13(12,9-5-1-2-6-9)10-7-3-4-8-10/h1-10H", "smiles": "Cl[V](Cl)(C1C=CC=C1)C2C=CC=C2"}, {"compound_id": 3455353, "pref_name": "(E/Z)-2-CHLORO-N-(2-METHOXYETHYL)-N-(1-PHENYLBUT-1-ENYL)ACETAMIDE", "inchikey": "HYRFWEMJNBGRIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClNO2/c1-3-7-14(13-8-5-4-6-9-13)17(10-11-19-2)15(18)12-16/h4-9H,3,10-12H2,1-2H3", "smiles": "CC\\C=C(/N(CCOC)C(=O)CCl)\\c1ccccc1"}, {"compound_id": 3199776, "pref_name": "CHOLEST-5-EN-3\u00df-YL (Z,Z,Z)-OCTADECA-9,12,15-TRIEN-1-OATE", "inchikey": "FYMCIBHUFSIWCE-WVXFKAQASA-N", "inchi": "InChI=1/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 3450498, "pref_name": "3,9-DIFLUORO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "YMLQPSXWRHLHJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F2N2/c16-12-3-1-10-7-18-9-19(14(10)5-12)8-11-2-4-13(17)6-15(11)18/h1-6H,7-9H2", "smiles": "Fc1ccc2CN3CN(Cc4ccc(F)cc34)c2c1"}, {"compound_id": 3224470, "pref_name": "2,2-DIMETHYL-1-PROPYLAMINE", "inchikey": "XDIAMRVROCPPBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3", "smiles": "CC(C)(C)CN"}, {"compound_id": 3257053, "pref_name": "6,8-DIHYDROTHIOCTIC ACID", "inchikey": "IZFHEQBZOYJLPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)", "smiles": "OC(=O)CCCCC(S)CCS"}, {"compound_id": 3240780, "pref_name": "7-[2-[2-[(AMINOCARBONYL)AMINO]-4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]PHENYL]DIAZENYL]-1,3,6-NAPHTHALENETRISULFONIC ACID", "inchikey": "GFPPLTJOYVDEIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)", "smiles": "Nc4nc(Nc3cc(NC(N)=O)c(N=Nc1cc2c(cc(cc2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)cc3)nc(Cl)n4"}, {"compound_id": 3457843, "pref_name": "N'-BENZYLIDENE-3-(2,5-DIMETHOXYPHENYL)ACRYLOHYDRAZIDE", "inchikey": "LMHHCUGAQMREDD-UQNIYPKTSA-N", "inchi": "InChI=1S/C18H18N2O3/c1-22-16-9-10-17(23-2)15(12-16)8-11-18(21)20-19-13-14-6-4-3-5-7-14/h3-13H,1-2H3,(H,20,21)/b11-8+,19-13+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)N\\N=C\\c2ccccc2)c1"}, {"compound_id": 3210659, "pref_name": "KH 1060", "inchikey": "KLZOTDOJMRMLDX-YBBVPDDNSA-N", "inchi": "InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1", "smiles": "CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C3C[C@@H](O)C[C@H](O)C3=C"}, {"compound_id": 3234190, "pref_name": "4-(3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZOIC ACID", "inchikey": "NNPXVOKLLUQZCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O2/c17-13-5-1-11(2-6-13)15-9-10-19(18-15)14-7-3-12(4-8-14)16(20)21/h1-8H,9-10H2,(H,20,21)", "smiles": "OC(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1"}, {"compound_id": 3237958, "pref_name": "IRGAROL-DESCYCLOPROPYL", "inchikey": "MWWBDLRPMWTLRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)", "smiles": "S(C)-c(nc(n1)N)nc1NC(C)(C)C"}, {"compound_id": 3209323, "pref_name": "DISODIUM 5-[(4-CHLORO-6-PHENYL-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "DULVJPMYVDGDJD-UHFFFAOYSA-L", "inchi": "InChI=1/C25H17ClN6O7S2.2Na/c26-24-28-23(14-7-3-1-4-8-14)29-25(30-24)27-18-13-17(40(34,35)36)11-15-12-19(41(37,38)39)21(22(33)20(15)18)32-31-16-9-5-2-6-10-16;;/h1-13,33H,(H,34,35,36)(H,37,38,39)(H,27,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3)C(O)=C2C(=C1)NC4=NC(Cl)=NC(=N4)C=5C=CC=CC5)S(=O)(=O)[O-]"}, {"compound_id": 3443045, "pref_name": "1-CYCLOPROPYL-6-FLUORO-N-(2-(4-FLUOROPHENYL)-4-OXOTHIAZOLIDIN-3-YL)-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "AWNBLJOJZFWUJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H31F2N5O4S/c1-44-24-10-8-22(9-11-24)37-12-14-38(15-13-37)29-17-28-25(16-27(29)35)31(42)26(18-39(28)23-6-7-23)32(43)36-40-30(41)19-45-33(40)20-2-4-21(34)5-3-20/h2-5,8-11,16-18,23,33H,6-7,12-15,19H2,1H3,(H,36,43)", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)NN5C(SCC5=O)c6ccc(F)cc6)C(=O)c4cc3F)C7CC7"}, {"compound_id": 3255574, "pref_name": "TRICYCLO(3.3.1.13,7)DEC-1,3-DIYLDI(ACETIC ACID)", "inchikey": "UTENGZNBNPABQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O4/c15-11(16)6-13-2-9-1-10(4-13)5-14(3-9,8-13)7-12(17)18/h9-10H,1-8H2,(H,15,16)(H,17,18)/t9-,10+,13-,14+", "smiles": "OC(=O)CC12CC3CC(C1)CC(CC(=O)O)(C3)C2"}, {"compound_id": 3448097, "pref_name": "3BETA,24,25-TRIHYDROXYCYCLOARTANE", "inchikey": "BKRIPHYESIGPJC-SOEWQUOTSA-N", "inchi": "InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24?,27-,28+,29-,30+/m1/s1", "smiles": "C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C"}, {"compound_id": 3446458, "pref_name": "ETHYL 4-(6-PHENYL-7-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-2-YL)PIPERAZINE-1-CARBOXYLATE", "inchikey": "MGTGBUHIJNAQPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31N5O2/c1-2-33-26(32)31-17-15-29(16-18-31)23-12-11-21-19-22(20-9-5-3-6-10-20)25(28-24(21)27-23)30-13-7-4-8-14-30/h3,5-6,9-12,19H,2,4,7-8,13-18H2,1H3", "smiles": "CCOC(=O)N1CCN(CC1)c2ccc3cc(c4ccccc4)c(nc3n2)N5CCCCC5"}, {"compound_id": 3443010, "pref_name": "METHYL 4'-((1-METHYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)METHYL)BIPHENYL-4-CARBOXYLATE", "inchikey": "PTNUFXQJJJFGPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24N4O2/c1-33-27-6-4-3-5-26(27)32-29(33)24-15-16-25-28(17-24)34(19-31-25)18-20-7-9-21(10-8-20)22-11-13-23(14-12-22)30(35)36-2/h3-17,19H,18H2,1-2H3", "smiles": "COC(=O)c1ccc(cc1)c2ccc(Cn3cnc4ccc(cc34)c5nc6ccccc6n5C)cc2"}, {"compound_id": 3458810, "pref_name": "(E)-2-HYDROXY-N'-(2-HYDROXYBENZYLIDENE)-4-METHYLBENZOHYDRAZIDE", "inchikey": "WXKGIKMSFYUBCB-CXUHLZMHSA-N", "inchi": "InChI=1S/C15H14N2O3/c1-10-6-7-12(14(19)8-10)15(20)17-16-9-11-4-2-3-5-13(11)18/h2-9,18-19H,1H3,(H,17,20)/b16-9+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2ccccc2O)c(O)c1"}, {"compound_id": 3256572, "pref_name": "BUTOXYETHYL BUTYL PHTHALATE", "inchikey": "SAZHSGVMQSGJTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O5/c1-3-5-11-21-13-14-23-18(20)16-10-8-7-9-15(16)17(19)22-12-6-4-2/h7-10H,3-6,11-14H2,1-2H3", "smiles": "CCCCOCCOC(=O)c1ccccc1C(=O)OCCCC"}, {"compound_id": 3447588, "pref_name": "4-FLUORO-2-(7-FLUORO-3-OXO-4-(PROP-2-YNYL)-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "XWZUDSLKCNWDNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H10F2N2O4/c1-2-6-22-14-8-13(12(21)7-15(14)27-9-16(22)24)23-18(25)10-4-3-5-11(20)17(10)19(23)26/h1,3-5,7-8H,6,9H2", "smiles": "Fc1cc2OCC(=O)N(CC#C)c2cc1N3C(=O)c4cccc(F)c4C3=O"}, {"compound_id": 3437718, "pref_name": "2-CHLORO-3-[3-(5-IODOTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]-8-METHYLQUINOLINE", "inchikey": "STKRPUWRWQPJBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClIN3S/c1-9-3-2-4-10-7-11(17(18)20-16(9)10)12-8-13(22-21-12)14-5-6-15(19)23-14/h2-7,12,21H,8H2,1H3", "smiles": "Cc1cccc2cc(C3CC(=NN3)c4ccc(I)s4)c(Cl)nc12"}, {"compound_id": 3240637, "pref_name": "(5ALPHA,6ALPHA)-4,5-EPOXY-6-HYDROXY-17-METHYLMORPHINAN-3-YL ACETATE", "inchikey": "KEJODKYTBSFQKS-LEPYJNQMSA-N", "inchi": "InChI=1S/C19H23NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3,6,12-14,18,22H,4-5,7-9H2,1-2H3/t12-,13-,14-,18+,19+/m1/s1", "smiles": "CN1CCC23C4Oc5c(OC(=O)C)ccc(CC1C2CCC4O)c35"}, {"compound_id": 2128697, "pref_name": "VOXELOTOR", "inchikey": "FWCVZAQENIZVMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3", "smiles": "CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O"}, {"compound_id": 2127397, "pref_name": "MK-0941", "inchikey": "KJSGTWFWVTYPFZ-AWEZNQCLSA-N", "inchi": "InChI=1S/C21H24N4O6S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27)/t14-/m0/s1", "smiles": "CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1"}, {"compound_id": 3449686, "pref_name": "SWIETEMAHONIN G", "inchikey": "GMYNDWSVCZHYRS-QNFKOUKSSA-N", "inchi": "InChI=1S/C32H40O10/c1-8-15(2)40-27(36)21-20-24(35)31(6,23(29(21,3)4)22(34)28(37)38-7)17-9-11-30(5)18(32(17)26(20)42-32)13-19(33)41-25(30)16-10-12-39-14-16/h8,10,12,14,17-18,20-23,25-26,34H,9,11,13H2,1-7H3/b15-8+/t17-,18-,20-,21-,22?,23+,25+,26+,30-,31-,32-/m1/s1", "smiles": "COC(=O)C(O)[C@H]1C(C)(C)[C@H]([C@H]2[C@@H]3O[C@@]34[C@H](CC[C@]5(C)[C@H]4CC(=O)O[C@H]5c6cocc6)[C@@]1(C)C2=O)C(=O)O\\C(=C\\C)\\C"}, {"compound_id": 3239753, "pref_name": "BENZYL ACETOACETATE", "inchikey": "WOFAGNLBCJWEOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3", "smiles": "CC(=O)CC(=O)OCc1ccccc1"}, {"compound_id": 2320060, "pref_name": "ETC-159", "inchikey": "QTRXIFVSTWXRJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27)", "smiles": "Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O"}, {"compound_id": 3431788, "pref_name": "((3R,4R)-4-AMINO-1-(QUINOXALINE-2-CARBONYL)PYRROLIDIN-3-YL)(PYRROLIDIN-1-YL)METHANONE", "inchikey": "XDSKICAQKGYYJF-OLZOCXBDSA-N", "inchi": "InChI=1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1", "smiles": "N[C@H]1CN(C[C@H]1C(=O)N2CCCC2)C(=O)c3cnc4ccccc4n3"}, {"compound_id": 3428466, "pref_name": "METHANESULFONIC ACID ETHYL ESTER", "inchikey": "PLUBXMRUUVWRLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3", "smiles": "CCOS(=O)(=O)C"}, {"compound_id": 3441648, "pref_name": "TOLUENE-4-SULFONIC ACID 2-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER", "inchikey": "PFENEOCMPDMYJZ-UETAZDHZSA-N", "inchi": "InChI=1S/C36H33ClO11S/c1-20-9-11-23(12-10-20)49(39,40)48-27-8-6-5-7-21(27)17-44-33-25-16-29-28(46-19-47-29)15-24(25)32(36(37)26(33)18-45-35(36)38)22-13-30(41-2)34(43-4)31(14-22)42-3/h5-16,26,32-33H,17-19H2,1-4H3/t26-,32-,33+,36-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccccc5OS(=O)(=O)c6ccc(C)cc6)[C@H]7COC(=O)[C@]27Cl"}, {"compound_id": 3198587, "pref_name": "SODIUM TARTRATE", "inchikey": "FGJLAJMGHXGFDE-UHFFFAOYSA-L", "inchi": "InChI=1S/C4H6O6.2Na.2H2O/c5-1(3(7)8)2(6)4(9)10;;;;/h1-2,5-6H,(H,7,8)(H,9,10);;;2*1H2/q;2*+1;;/p-2", "smiles": "O.O.[Na+].[Na+].OC(C(O)C([O-])=O)C([O-])=O"}, {"compound_id": 3196283, "pref_name": "(Z)-1-(1-PROPOXYETHOXY)HEX-3-ENE", "inchikey": "XVCPIEQWTJKZIU-SREVYHEPSA-N", "inchi": "InChI=1/C11H22O2/c1-4-6-7-8-10-13-11(3)12-9-5-2/h6-7,11H,4-5,8-10H2,1-3H3", "smiles": "O(CCC=CCC)C(OCCC)C"}, {"compound_id": 3250788, "pref_name": "N-ISOPROPYLPHTHALIMIDE", "inchikey": "VPLDXHDOGVIETL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14/h3-7H,1-2H3", "smiles": "CC(C)N1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3232272, "pref_name": "4-HEXYLOXYNAPHTHALENE-1-CARBALDEHYDE", "inchikey": "SSKUHEBJZPVKCK-UHFFFAOYSA-N", "inchi": "InChI=1/C17H20O2/c1-2-3-4-7-12-19-17-11-10-14(13-18)15-8-5-6-9-16(15)17/h5-6,8-11,13H,2-4,7,12H2,1H3", "smiles": "O=CC1=CC=C(OCCCCCC)C=2C=CC=CC12"}, {"compound_id": 3240785, "pref_name": "BUTANEDIOIC ACID, BIS[2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHYL] ESTER", "inchikey": "POSOSGFICGBKPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O10/c1-3-5-9-27-11-13-29-15-17-31-19-21-33-23(25)7-8-24(26)34-22-20-32-18-16-30-14-12-28-10-6-4-2/h3-22H2,1-2H3", "smiles": "CCCCOCCOCCOCCOC(=O)CCC(=O)OCCOCCOCCOCCCC"}, {"compound_id": 3458481, "pref_name": "2-(4-METHOXYPHENYL)-3-(((3-(PYRIDIN-4-YL)-1-(P-TOLYL)-1HPYRAZOL-4-YL)METHYLENE)AMINO)-QUINAZOLIN-4(3H)-ONE", "inchikey": "MCEAISMEZWYMSK-HNSNBQBZSA-N", "inchi": "InChI=1S/C31H24N6O2/c1-21-7-11-25(12-8-21)36-20-24(29(35-36)22-15-17-32-18-16-22)19-33-37-30(23-9-13-26(39-2)14-10-23)34-28-6-4-3-5-27(28)31(37)38/h3-20H,1-2H3/b33-19+", "smiles": "COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2\\N=C\\c4cn(nc4c5ccncc5)c6ccc(C)cc6"}, {"compound_id": 3428932, "pref_name": "3-((1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-6-BUTYL-2-OXO-1,2-DIHYDROPYRIDIN-3-YL)METHYL)-1,1-DIETHYLUREA ", "inchikey": "FEOCKLWGGSEGBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H35N7O2/c1-4-7-10-24-18-17-23(19-30-29(38)35(5-2)6-3)28(37)36(24)20-21-13-15-22(16-14-21)25-11-8-9-12-26(25)27-31-33-34-32-27/h8-9,11-18H,4-7,10,19-20H2,1-3H3,(H,30,38)(H,31,32,33,34)", "smiles": "CCCCC1=CC=C(CNC(=O)N(CC)CC)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3219324, "pref_name": "2-PHENOXYETHANOL", "inchikey": "QCDWFXQBSFUVSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2", "smiles": "OCCOc1ccccc1"}, {"compound_id": 3438271, "pref_name": "ETHYL 2-AMINO-5,6-DIHYDRO-4-(4-HYDROXYPHENYL)-9-METHYL-5-OXO-4H-PYRANO[3,2-C]QUINOLINE-3-CARBOXYLATE", "inchikey": "UDRDCFCIDQCGEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O5/c1-3-28-22(27)18-16(12-5-7-13(25)8-6-12)17-19(29-20(18)23)14-10-11(2)4-9-15(14)24-21(17)26/h4-10,16,25H,3,23H2,1-2H3,(H,24,26)", "smiles": "CCOC(=O)C1=C(N)OC2=C(C1c3ccc(O)cc3)C(=O)Nc4ccc(C)cc24"}, {"compound_id": 3227591, "pref_name": "3-QUINOLINAMINE", "inchikey": "SVNCRRZKBNSMIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2", "smiles": "C1=CC=C2C(=C1)C=C(C=N2)N"}, {"compound_id": 3200814, "pref_name": "BUTOXYLATE", "inchikey": "MQWDTXAOPTYTLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H36N2O2/c1-2-3-25-36-30(35)31(27-13-7-4-8-14-27)19-22-34(23-20-31)24-21-32(26-33,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-18H,2-3,19-25H2,1H3", "smiles": "CCCCOC(=O)C1(CCN(CC1)CCC(C#N)(c2ccccc2)c3ccccc3)c4ccccc4"}, {"compound_id": 3237923, "pref_name": "NU 1025", "inchikey": "YJDAOHJWLUNFLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)", "smiles": "Cc1nc2c(O)cccc2c(=O)[nH]1"}, {"compound_id": 3459630, "pref_name": "2-AMINO-4-[6-METHOXY-2-(4-FLUOROPHENOXY)QUINOLIN-3-YL]-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "WCKLMYNGQGZYDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24FN3O4/c1-28(2)12-22(33)25-23(13-28)36-26(31)20(14-30)24(25)19-11-15-10-18(34-3)8-9-21(15)32-27(19)35-17-6-4-16(29)5-7-17/h4-11,24H,12-13,31H2,1-3H3", "smiles": "COc1ccc2nc(Oc3ccc(F)cc3)c(cc2c1)C4C(=C(N)OC5=C4C(=O)CC(C)(C)C5)C#N"}, {"compound_id": 3248231, "pref_name": "BENZENEACETIC ACID, 4-(1,1-DIMETHYLETHYL)-", "inchikey": "RUAYXHSDAMWEDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)", "smiles": "CC(C)(C)c1ccc(CC(=O)[O-])cc1"}, {"compound_id": 3250632, "pref_name": "DEMELVERINE", "inchikey": "XVWQQNARVMHZBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N/c1-18(14-12-16-8-4-2-5-9-16)15-13-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3", "smiles": "CN(CCc1ccccc1)CCc1ccccc1"}, {"compound_id": 3222358, "pref_name": "TRIETHOXYSILANE", "inchikey": "QQQSFSZALRVCSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16O3Si/c1-4-7-10(8-5-2)9-6-3/h10H,4-6H2,1-3H3", "smiles": "O(CC)[SiH](OCC)OCC"}, {"compound_id": 3240376, "pref_name": "PEMERID", "inchikey": "GCBWOTFSWXWNDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32N2O/c1-14(2)11-13(12-15(3,4)17(14)7)18-10-8-9-16(5)6/h13H,8-12H2,1-7H3", "smiles": "CN(C)CCCOC1CC(C)(C)N(C)C(C)(C)C1"}, {"compound_id": 3206260, "pref_name": "RETINYL CYCLOPENTANECARBOXYLATE", "inchikey": "MPACCMIQWWLTLS-DBIMOSKASA-N", "inchi": "InChI=1S/C26H38O2/c1-20(15-16-24-22(3)12-9-18-26(24,4)5)10-8-11-21(2)17-19-28-25(27)23-13-6-7-14-23/h8,10-11,15-17,23H,6-7,9,12-14,18-19H2,1-5H3/b11-8+,16-15+,20-10+,21-17+", "smiles": "CC(=CCOC(=O)C1CCCC1)C=CC=C(C)C=CC1=C(C)CCCC1(C)C"}, {"compound_id": 3205212, "pref_name": "2,13-DIMETHYL-3,6,9,12-TETRAOXATETRADECANE", "inchikey": "AHTTUKMNYVZLFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O4/c1-11(2)15-9-7-13-5-6-14-8-10-16-12(3)4/h11-12H,5-10H2,1-4H3", "smiles": "CC(C)OCCOCCOCCOC(C)C"}, {"compound_id": 3453840, "pref_name": "3-((2-CHLORO-2,2-DIFLUOROETHOXY)METHYL)-N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "AKDBJGNHLULMDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClF2N4O6S2/c1-25-9-5-10(26-2)19-12(18-9)20-13(22)21-29(23,24)11-8(3-4-28-11)6-27-7-14(15,16)17/h3-5H,6-7H2,1-2H3,(H2,18,19,20,21,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCC(F)(F)Cl)n1"}, {"compound_id": 3209370, "pref_name": "3,3-DICHLORODIHYDROFURAN-2(3H)-ONE", "inchikey": "IWXYAXGKGAHXPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4Cl2O2/c5-4(6)1-2-8-3(4)7/h1-2H2", "smiles": "ClC1(Cl)CCOC1=O"}, {"compound_id": 2125499, "pref_name": "TRANEXAMIC ACID", "inchikey": "GYDJEQRTZSCIOI-LJGSYFOKSA-N", "inchi": "InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-", "smiles": "NC[C@H]1CC[C@H](C(=O)O)CC1"}, {"compound_id": 3193317, "pref_name": "2-PROPANOL, 1-(2-BICYCLO[2.2.1]HEPT-2-YLPHENOXY)", "inchikey": "NACJSVRGPPMZRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO2/c1-13(2)20-11-16(21)12-22-19-6-4-3-5-17(19)18-10-14-7-8-15(18)9-14/h3-6,13-16,18,20-21H,7-12H2,1-2H3", "smiles": "CC(C)NCC(O)COc1ccccc1C2CC3CCC2C3;[H+].[Cl-].CC(C)NCC(O)COc1ccccc1C2CC3CCC2C3"}, {"compound_id": 3233016, "pref_name": "SODIUM 3-[(4-ACETAMIDOPHENYL)AZO]-4-AMINO-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-1-SULPHONATE", "inchikey": "JZEMDMQSSTZESF-UHFFFAOYSA-M", "inchi": "InChI=1/C24H20N6O5S.Na/c1-14(31)26-15-7-9-17(10-8-15)28-30-20-13-21(36(33,34)35)18-11-12-19(24(32)22(18)23(20)25)29-27-16-5-3-2-4-6-16;/h2-13,32H,25H2,1H3,(H,26,31)(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=C(N=NC2=CC(=C3C=CC(N=NC=4C=CC=CC4)=C(O)C3=C2N)S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3249220, "pref_name": "2-(PHENYLSULFONYL)ANILINE", "inchikey": "JBCUKQQIWSWEOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2S/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h1-9H,13H2", "smiles": "Nc1ccccc1S(=O)(=O)c1ccccc1"}, {"compound_id": 3257164, "pref_name": "1-[2-METHYL-5-(1-METHYLETHYL)-2-CYCLOHEXEN-1-YL]ETHAN-1-ONE", "inchikey": "JKBPVNRFABYKGU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5,8,11-12H,6-7H2,1-4H3", "smiles": "O=C(C)C1C(=CCC(C1)C(C)C)C"}, {"compound_id": 3261094, "pref_name": "OCTANE, 2,2,7,7-TETRAMETHYL-", "inchikey": "QZUFNKONEPLWBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26/c1-11(2,3)9-7-8-10-12(4,5)6/h7-10H2,1-6H3", "smiles": "CC(C)(C)CCCCC(C)(C)C"}, {"compound_id": 3436288, "pref_name": "4-FURAN-2-YLMETHYL-6-PHENYL-2-[3-(PHENYL-PIPERZIN-1-YL)-PROPYL]-2H-PYRIDAZIN-3-ONE", "inchikey": "CVAAISZXBLTMLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N4O2/c33-28-24(21-26-13-7-20-34-26)22-27(23-9-3-1-4-10-23)29-32(28)15-8-14-30-16-18-31(19-17-30)25-11-5-2-6-12-25/h1-7,9-13,20,22H,8,14-19,21H2", "smiles": "O=C1N(CCCN2CCN(CC2)c3ccccc3)N=C(C=C1Cc4occc4)c5ccccc5"}, {"compound_id": 3243621, "pref_name": "P-TOLYLUREA", "inchikey": "DMSHKWHLXNDUST-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)", "smiles": "Cc1ccc(NC(=O)N)cc1"}, {"compound_id": 3449043, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(ISOPROPYLSULFINYL)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "RPSWBWIQYOGNGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O6S2/c1-10(2)30(25)14-15(23-8-6-5-7-11(23)18-14)31(26,27)22-17(24)21-16-19-12(28-3)9-13(20-16)29-4/h5-10H,1-4H3,(H2,19,20,21,22,24)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(nc3ccccn23)S(=O)C(C)C)n1"}, {"compound_id": 3197134, "pref_name": "4-[[4-(BENZOYLAMINO)-5-CHLORO-2-METHYLPHENYL]AZO]-3-HYDROXY-N-1-NAPHTHYLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "QSLJTBVPHKQTKC-XQQUEIPISA-N", "inchi": "InChI=1S/C35H25ClN4O3/c1-21-18-31(38-34(42)23-11-3-2-4-12-23)28(36)20-30(21)39-40-32-26-16-8-6-13-24(26)19-27(33(32)41)35(43)37-29-17-9-14-22-10-5-7-15-25(22)29/h2-20,32H,1H3,(H,37,43)(H,38,42)/b40-39+", "smiles": "Cc1cc(NC(=O)c2ccccc2)c(Cl)cc1NN=C3/C(=O)C(=Cc4ccccc34)C(=O)Nc5cccc6ccccc56"}, {"compound_id": 3248195, "pref_name": "STEARYL GLYCOL", "inchikey": "XWAMHGPDZOVVND-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19/h18-20H,2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCCC(O)CO"}, {"compound_id": 3259950, "pref_name": "METHYLCYCLOPENTANE", "inchikey": "GDOPTJXRTPNYNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3", "smiles": "CC1CCCC1"}, {"compound_id": 3454209, "pref_name": "2-(3-(4-CHLOROBENZYLOXY)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "UFISATZIZZVZED-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO3/c1-19-17(20)16(21-2)13-4-3-5-15(10-13)22-11-12-6-8-14(18)9-7-12/h3-10,16H,11H2,1-2H3,(H,19,20)", "smiles": "CNC(=O)C(OC)c1cccc(OCc2ccc(Cl)cc2)c1"}, {"compound_id": 3251014, "pref_name": "URIDINE 5'-TRIPHOSPHATE", "inchikey": "PGAVKCOVUIYSFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1", "smiles": "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O"}, {"compound_id": 3428412, "pref_name": "TERT-BUTYL 4'-((1-(2-BROMO-5-PROPIONAMIDOPHENYL)-3-BUTYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "ANYZBXXMSODYCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H37BrFN5O6S/c1-6-8-13-29-37-40(27-19-23(16-17-25(27)34)36-30(41)7-2)32(43)39(29)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,36,41)(H,38,42)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CC)ccc4Br"}, {"compound_id": 3231169, "pref_name": "1-TETRADECYLQUINOLINIUM BROMIDE", "inchikey": "GDQXERXKBRZTRU-UHFFFAOYSA-M", "inchi": "InChI=1/C23H36N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-24-21-16-18-22-17-13-14-19-23(22)24;/h13-14,16-19,21H,2-12,15,20H2,1H3;1H/q+1;/p-1", "smiles": "[Br-].C=1C=CC2=C(C1)C=CC=[N+]2CCCCCCCCCCCCCC"}, {"compound_id": 2126983, "pref_name": "ILAPRAZOLE", "inchikey": "HRRXCXABAPSOCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)", "smiles": "COc1ccnc(C[S+]([O-])c2nc3cc(-n4cccc4)ccc3[nH]2)c1C"}, {"compound_id": 3196409, "pref_name": "L-MONOMENTHYL GLUTARATE", "inchikey": "CTMTYSVTTGVYAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O4/c1-10(2)12-8-7-11(3)9-13(12)19-15(18)6-4-5-14(16)17/h10-13H,4-9H2,1-3H3,(H,16,17)", "smiles": "CC1CCC(C(C1)OC(=O)CCCC(=O)O)C(C)C"}, {"compound_id": 2320733, "pref_name": "DANIQUIDONE", "inchikey": "SRIOCKJKFXAKHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2", "smiles": "Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2"}, {"compound_id": 3230540, "pref_name": "DISODIUM 5-[[2,4-DIHYDROXY-3-[(4-NITROPHENYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "NOGIWMLTVGJABF-UHFFFAOYSA-L", "inchi": "InChI=1/C28H18N8O14S2.2Na/c37-21-7-5-16(36(43)44)11-19(21)31-34-26-23(52(48,49)50)10-13-9-17(51(45,46)47)12-20(24(13)28(26)40)32-30-18-6-8-22(38)25(27(18)39)33-29-14-1-3-15(4-2-14)35(41)42;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Oc2c(ccc(O)c2N=Nc1ccc(cc1)[N+]([O-])=O)N=Nc5cc(cc4cc(c(N=Nc3cc(ccc3O)[N+]([O-])=O)c(O)c45)S([O-])(=O)=O)S([O-])(=O)=O"}, {"compound_id": 3230416, "pref_name": "4-(4-PROPYLCYCLOHEXYL)PHENOL", "inchikey": "AHAZEMSUUYFDMM-UHFFFAOYSA-N", "smiles": "C1(C2CCC(CCC)CC2)=CC=C(O)C=C1"}, {"compound_id": 2124998, "pref_name": "PITAVASTATIN MAGNESIUM", "inchikey": "MPAZKXHCZWDZDY-FFNUKLMVSA-L", "inchi": "InChI=1S/2C25H24FNO4.Mg/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11+;/t2*18-,19-;/m11./s1", "smiles": "O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Mg+2]"}, {"compound_id": 3252648, "pref_name": "1,1,2-TRIBROMOBUTANE", "inchikey": "WMGQSHQUFZATPG-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7Br3/c1-2-3(5)4(6)7/h3-4H,2H2,1H3", "smiles": "BrC(Br)C(Br)CC"}, {"compound_id": 3196997, "pref_name": "BICYCLO[2.2.1]HEPTANE-2,7-DIOL", "inchikey": "PRUUDNOIZWXFSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c8-6-3-4-1-2-5(6)7(4)9/h4-9H,1-3H2", "smiles": "OC1CC2CCC1C2O"}, {"compound_id": 3436116, "pref_name": "ETHYL 5-AMINO-2-METHYL-4-(3-NITROPHENYL)-7,8,9,10-TETRAHYDRO-6H-CYCLOHEPTA[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "PGBMTUBXBDSLQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N4O4/c1-3-31-23(28)18-13(2)25-22-20(19(18)14-8-7-9-15(12-14)27(29)30)21(24)16-10-5-4-6-11-17(16)26-22/h7-9,12H,3-6,10-11H2,1-2H3,(H2,24,25,26)", "smiles": "CCOC(=O)c1c(C)nc2nc3CCCCCc3c(N)c2c1c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3457848, "pref_name": "5-OXO-1-PHENYL-N-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)PYRROLIDINE-3-CARBOXAMIDE", "inchikey": "PYMMEAHCWWYNLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O3/c24-16-11-14(12-23(16)15-9-5-2-6-10-15)17(25)20-19-22-21-18(26-19)13-7-3-1-4-8-13/h1-10,14H,11-12H2,(H,20,22,25)", "smiles": "O=C(Nc1oc(nn1)c2ccccc2)C3CN(C(=O)C3)c4ccccc4"}, {"compound_id": 3456606, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(3-CHLOROPHENYL)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "VETWOMXJWHRNFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN2OS/c1-13-12-24(19(25)18(13)14-7-6-8-15(22)11-14)21(2,3)20-23-16-9-4-5-10-17(16)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4cccc(Cl)c4"}, {"compound_id": 3122977, "pref_name": "PF-06865571", "inchikey": "UKBQFBRPXKGJPY-INIZCTEOSA-N", "inchi": "InChI=1S/C21H21N5O4/c1-2-29-18-4-3-6-23-21(18)30-17-8-14(9-22-12-17)19-24-10-15(11-25-19)20(27)26-16-5-7-28-13-16/h3-4,6,8-12,16H,2,5,7,13H2,1H3,(H,26,27)/t16-/m0/s1", "smiles": "CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1"}, {"compound_id": 3261286, "pref_name": "BREVETOXIN A", "inchikey": "MGVIMUPHKPHTKF-HQUFVKSZSA-N", "inchi": "InChI=1/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/b7-6-,14-8-/t26-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,46-,47+,48-,49+/s2", "smiles": "[H][C@@]12CC(=O)O[C@@]1([H])C[C@@H](C)C[C@@]1(C)O[C@@]3([H])C[C@H](C)[C@@]4([H])O[C@@]5([H])CC=C/[C@@]6([H])O[C@@]7(C)C[C@@]8([H])O[C@@]9([H])[C@@H](O)C[C@@]([H])(CC(=C)C=O)O[C@]9([H])C[C@]8([H])O[C@]7([H])CCC[C@]6([H])O[C@]5([H])CC=C/C[C@]4([H])O[C@]3([H])C[C@]1([H])O2"}, {"compound_id": 3202290, "pref_name": "3-HEXYLOXYPROPYLENE GLYCOL", "inchikey": "MQVMITUCTLYRNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O3/c1-2-3-4-5-6-12-8-9(11)7-10/h9-11H,2-8H2,1H3", "smiles": "CCCCCCOCC(O)CO"}, {"compound_id": 3196028, "pref_name": "1-(2-ETHYLHEXYL)BIGUANIDE MONOHYDROCHLORIDE", "inchikey": "IPVTWNBWVXXRLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23N5/c1-3-5-6-8(4-2)7-14-10(13)15-9(11)12/h8H,3-7H2,1-2H3,(H6,11,12,13,14,15)", "smiles": "[H+].[Cl-].CCCCC(CC)CN=C(N)N=C(N)N"}, {"compound_id": 3248182, "pref_name": "MONALAZONE DISODIUM", "inchikey": "QBKNWJIRDVJZLB-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H6ClNO4S/c8-9-14(12,13)6-3-1-5(2-4-6)7(10)11/h1-4H,(H,10,11)(H,9,12,13)/p-1", "smiles": "[Na+].[Na+].[O-]C(=O)c1ccc(cc1)[S]([O-])(=O)=NCl"}, {"compound_id": 3437188, "pref_name": "(2R,3R,4S,5R)-2-(6-(5-ETHOXY-2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "RJQWYWWAUXUROK-BWZSZYTASA-N", "inchi": "InChI=1S/C21H25N5O5/c1-2-30-12-4-5-13-11(7-12)3-6-14(13)25-19-16-20(23-9-22-19)26(10-24-16)21-18(29)17(28)15(8-27)31-21/h4-5,7,9-10,14-15,17-18,21,27-29H,2-3,6,8H2,1H3,(H,22,23,25)/t14?,15-,17-,18-,21-/m1/s1", "smiles": "CCOc1ccc2C(CCc2c1)Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O"}, {"compound_id": 3237436, "pref_name": "2-BUTYLHYDROQUINONE", "inchikey": "XRCRJFOGPCJKPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-2-3-4-8-7-9(11)5-6-10(8)12/h5-7,11-12H,2-4H2,1H3", "smiles": "CCCCc1c(O)ccc(O)c1"}, {"compound_id": 3230159, "pref_name": "4-CHLORO-17\u00df-HYDROXYESTR-4-EN-3-ONE 17-ACETATE", "inchikey": "FNMAFGQVNCRKGS-JZQWUOKRSA-N", "inchi": "InChI=1/C20H27ClO3/c1-11(22)24-18-8-6-16-14-3-4-15-12(5-7-17(23)19(15)21)13(14)9-10-20(16,18)2/h12-14,16,18H,3-10H2,1-2H3", "smiles": "O=C(OC1CCC2C3CCC4=C(Cl)C(=O)CCC4C3CCC12C)C"}, {"compound_id": 3429258, "pref_name": "(3-NITROPHENYLAMINO)METHYLENEDIPHOSPHONIC ACID", "inchikey": "VPXZTOOBAWPNGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O8P2/c10-9(11)6-3-1-2-5(4-6)8-7(18(12,13)14)19(15,16)17/h1-4,7-8H,(H2,12,13,14)(H2,15,16,17)", "smiles": "OP(=O)(O)C(Nc1cccc(c1)[N+](=O)[O-])P(=O)(O)O"}, {"compound_id": 3247375, "pref_name": "3-{[2-(CARBOXYMETHOXY)ETHOXY]METHYL}PENTANEDIOIC ACID", "inchikey": "MBNNMBGKEOZFHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O8/c11-8(12)3-7(4-9(13)14)5-17-1-2-18-6-10(15)16/h7H,1-6H2,(H,11,12)(H,13,14)(H,15,16)", "smiles": "OC(=O)COCCOCC(CC(=O)O)CC(=O)O"}, {"compound_id": 3258374, "pref_name": "2-(1,2-BENZISOTHIAZOL-3-YLOXY)ACETAMIDE", "inchikey": "RVOTWSQZXVMKPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O2S/c10-8(12)5-13-9-6-3-1-2-4-7(6)14-11-9/h1-4H,5H2,(H2,10,12)", "smiles": "NC(=O)COc1nsc2ccccc12"}, {"compound_id": 2124352, "pref_name": "IOTHALAMATE MEGLUMINE", "inchikey": "VLHUSFYMPUDOEL-WZTVWXICSA-N", "inchi": "InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,18)(H,16,17)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 2122868, "pref_name": "ACETYLDIGITOXIN", "inchikey": "HPMZBILYSWLILX-UMDUKNJSSA-N", "inchi": "InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1", "smiles": "CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O"}, {"compound_id": 3202462, "pref_name": "7-(BETA-D-GALACTOPYRANOSYLOXY)-N-(4-(HEXAHYDRO-2,4,6-TRIOXO-5-PHENYLPYRIMIDIN-5-YL)BUTYL)-2-OXO-2H-1-BENZOPYRAN-3-CARBOXAMIDE", "inchikey": "SMKXHFMSRJKLMK-AKWYRLHYSA-N", "inchi": "InChI=1S/C30H31N3O12/c34-14-20-21(35)22(36)23(37)26(45-20)43-17-9-8-15-12-18(25(39)44-19(15)13-17)24(38)31-11-5-4-10-30(16-6-2-1-3-7-16)27(40)32-29(42)33-28(30)41/h1-3,6-9,12-13,20-23,26,34-37H,4-5,10-11,14H2,(H,31,38)(H2,32,33,40,41,42)/t20-,21-,22+,23+,26-/m0/s1", "smiles": "OCC1OC(Oc2cc3c(cc2)cc(C(=O)NCCCCC2(C(=O)NC(=O)NC2=O)c2ccccc2)c(=O)o3)C(O)C(O)C1O"}, {"compound_id": 3459773, "pref_name": "3-ISOPROPYLPHENYL 1-PHENYL-3-(THIOPHEN-3-YL)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "PHBVGQQGORVACU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O2S/c1-16(2)17-7-6-10-20(13-17)27-23(26)21-14-25(19-8-4-3-5-9-19)24-22(21)18-11-12-28-15-18/h3-16H,1-2H3", "smiles": "CC(C)c1cccc(OC(=O)c2cn(nc2c3ccsc3)c4ccccc4)c1"}, {"compound_id": 3221933, "pref_name": "BROMOCYCLOOCTANE", "inchikey": "KFKLBMQLKLKHLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15Br/c9-8-6-4-2-1-3-5-7-8/h8H,1-7H2", "smiles": "BrC1CCCCCCC1"}, {"compound_id": 3204577, "pref_name": "6-HEPTADECYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "YZVJFFKAKLWXOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H39N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19(21)25-20(22)24-18/h2-17H2,1H3,(H4,21,22,23,24,25)", "smiles": "CCCCCCCCCCCCCCCCCc1nc(N)nc(N)n1"}, {"compound_id": 3213121, "pref_name": "2-CYCLOPENTYL-3,5-XYLENOL", "inchikey": "RNTYAHSBCWZKLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-9-7-10(2)13(12(14)8-9)11-5-3-4-6-11/h7-8,11,14H,3-6H2,1-2H3", "smiles": "Cc1cc(C)c(C2CCCC2)c(O)c1"}, {"compound_id": 3458356, "pref_name": "4-[3-(4-CHLOROPHENYL)-6-(4-METHYLPHENYL)-4-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "ZRJHXDWEFWLSJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18ClF3N4O2S/c1-15-2-4-16(5-3-15)22-14-21(26(28,29)30)23-24(17-6-8-18(27)9-7-17)33-34(25(23)32-22)19-10-12-20(13-11-19)37(31,35)36/h2-14H,1H3,(H2,31,35,36)", "smiles": "Cc1ccc(cc1)c2cc(c3c(nn(c4ccc(cc4)S(=O)(=O)N)c3n2)c5ccc(Cl)cc5)C(F)(F)F"}, {"compound_id": 3229063, "pref_name": "2,2'-[[(2-CHLOROPHENYL)METHYLENE]BIS[(2,5-DIMETHYL-4,1-PHENYLENE)AZO]]BIS[P-CRESOL]", "inchikey": "KAXXSZSUIBJXTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C37H35ClN4O2/c1-21-11-13-35(43)33(15-21)41-39-31-19-23(3)28(17-25(31)5)37(27-9-7-8-10-30(27)38)29-18-26(6)32(20-24(29)4)40-42-34-16-22(2)12-14-36(34)44/h7-20,37,43-44H,1-6H3", "smiles": "ClC=1C=CC=CC1C(C2=CC(=C(N=NC3=CC(=CC=C3O)C)C=C2C)C)C4=CC(=C(N=NC5=CC(=CC=C5O)C)C=C4C)C"}, {"compound_id": 3259857, "pref_name": "1-(4-CHLOROPHENYL)PIPERAZINE", "inchikey": "UNEIHNMKASENIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2", "smiles": "C1CN(CCN1)C2=CC=C(C=C2)Cl"}, {"compound_id": 3451536, "pref_name": "3-(4-CHLOROPHENYL)-6-IODO-2-(3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "IRUIDIFRVJSSMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16ClIN4O/c24-15-6-9-17(10-7-15)29-22(26-19-11-8-16(25)12-18(19)23(29)30)21-13-20(27-28-21)14-4-2-1-3-5-14/h1-12,21,28H,13H2", "smiles": "Clc1ccc(cc1)N2C(=O)c3cc(I)ccc3N=C2C4CC(=NN4)c5ccccc5"}, {"compound_id": 3254069, "pref_name": "20-(NONYLPHENOXY)-3,6,9,12,15,18-HEXAOXAICOSAN-1-OL", "inchikey": "HPBDNFXBBNDIIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H52O8/c1-2-3-4-5-6-7-8-11-28-12-9-10-13-29(28)37-27-26-36-25-24-35-23-22-34-21-20-33-19-18-32-17-16-31-15-14-30/h9-10,12-13,30H,2-8,11,14-27H2,1H3", "smiles": "CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3203099, "pref_name": "POTASSIUM CHLORATE", "inchikey": "VKJKEPKFPUWCAS-UHFFFAOYSA-M", "inchi": "InChI=1/ClHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1", "smiles": "[K+].[O-]Cl(=O)=O"}, {"compound_id": 3212469, "pref_name": "N-(2-HYDROXYETHYL)-2-(ISOPROPYL)-5-METHYLCYCLOHEXANECARBOXAMIDE", "inchikey": "QZYTXHHPGQLEDS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25NO2/c1-9(2)11-5-4-10(3)8-12(11)13(16)14-6-7-15/h9-12,15H,4-8H2,1-3H3,(H,14,16)", "smiles": "O=C(NCCO)C1CC(C)CCC1C(C)C"}, {"compound_id": 3201777, "pref_name": "SANTALYL ACETATE", "inchikey": "RCFGRZLLBGMERD-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3", "smiles": "O=C(OCC(=CCCC1(C(=C)C2CCC1C2)C)C)C"}, {"compound_id": 3436971, "pref_name": "3-[2-(4-METHOXY-PHENYLAMINO)-ETHYL]-5,5-DIPHENYL-IMIDAZOLIDINE-2,4-DIONE", "inchikey": "BLPBUMUTBMQKDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O3/c1-30-21-14-12-20(13-15-21)25-16-17-27-22(28)24(26-23(27)29,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,25H,16-17H2,1H3,(H,26,29)", "smiles": "COc1ccc(NCCN2C(=O)NC(C2=O)(c3ccccc3)c4ccccc4)cc1"}, {"compound_id": 3192896, "pref_name": "3,4-DIHYDRO-5,6,7-TRIMETHOXY-2-NAPHTHOIC ACID", "inchikey": "QJWPWKFTQLFTKD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16O5/c1-17-11-7-9-6-8(14(15)16)4-5-10(9)12(18-2)13(11)19-3/h6-7H,4-5H2,1-3H3,(H,15,16)", "smiles": "O=C(O)C1=CC=2C=C(OC)C(OC)=C(OC)C2CC1"}, {"compound_id": 3438263, "pref_name": "(5,5-DIMETHYL-2-OXO-2LAMBDA*5*-[1,3,2]DIAZAPHOSPHINAN-2-YL)-PHENYL-AMINE", "inchikey": "AGUHYZOTIQMHFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N3OP/c1-11(2)8-12-16(15,13-9-11)14-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H3,12,13,14,15)", "smiles": "CC1(C)CNP(=O)(Nc2ccccc2)NC1"}, {"compound_id": 3226567, "pref_name": "CIRAMADOL", "inchikey": "UVTLONZTPXCUPU-ZNMIVQPWSA-N", "inchi": "InChI=1S/C15H23NO2/c1-16(2)15(11-6-5-7-12(17)10-11)13-8-3-4-9-14(13)18/h5-7,10,13-15,17-18H,3-4,8-9H2,1-2H3/t13-,14+,15-/m0/s1", "smiles": "CN(C)[C@H]([C@H]1CCCC[C@H]1O)c2cccc(O)c2;[Cl-].CN(C)[C@H]([C@H]1CCCC[C@H]1O)c2cccc(O)c2.[H+]"}, {"compound_id": 3455414, "pref_name": "6-ETHOXY-2-HEXYL-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "UZISKKAYZGUCMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33NO3/c1-3-5-6-8-11-17-19(21)16(14-18(23-17)22-4-2)15-20-12-9-7-10-13-20/h14,17-18H,3-13,15H2,1-2H3", "smiles": "CCCCCCC1OC(OCC)C=C(CN2CCCCC2)C1=O"}, {"compound_id": 3250362, "pref_name": "[GLY1,D-ASP3,ADMADDA5]MC-LR", "inchikey": "BUNWICSOQSWSFW-HPRKGSLFSA-N", "inchi": "InChI=1S/C48H70N10O13/c1-26(2)21-36-45(66)57-37(47(69)70)24-39(60)53-34(15-12-20-51-48(49)50)44(65)55-33(17-16-27(3)22-28(4)38(71-31(7)59)23-32-13-10-9-11-14-32)29(5)42(63)56-35(46(67)68)18-19-41(62)58(8)30(6)43(64)52-25-40(61)54-36/h9-11,13-14,16-17,22,26,28-29,33-38H,6,12,15,18-21,23-25H2,1-5,7-8H3,(H,52,64)(H,53,60)(H,54,61)(H,55,65)(H,56,63)(H,57,66)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,27-22+/t28-,29-,33-,34-,35+,36-,37+,38-/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O"}, {"compound_id": 3243848, "pref_name": "2-[P-(DIMETHYLAMINO)STYRYL]-1-METHYLPYRIDINIUM IODIDE", "inchikey": "XPOIQAIBZGSIDD-UHFFFAOYSA-M", "inchi": "InChI=1/C16H19N2.HI/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;/h4-13H,1-3H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=C[N+](=C(C1)C=CC2=CC=C(C=C2)N(C)C)C"}, {"compound_id": 3457485, "pref_name": "1,2-DIMETHOXY-4B,5,6,6A,7,7A,10A,11,11A,11B-DECAHYDRO-[1,3]DIOXOLO[4',5':4,5]BENZO[1,2-C]PHENANTHRIDIN-12-IUM CHLORIDE", "inchikey": "OHWGGYMUOMCLIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO4.ClH/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2;/h5-6,9,11,13-14,17-19H,3-4,7-8,10H2,1-2H3;1H", "smiles": "Cl.COc1ccc2C3CCC4CC5OCOC5CC4C3N=Cc2c1OC"}, {"compound_id": 3441571, "pref_name": "(E/Z)-13-(PROPOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "HVTWWNVLOADYIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H33NO3/c1-2-15-22-19-17-12-9-7-5-3-4-6-8-10-14-18(20)21-16-11-13-17/h2-16H2,1H3", "smiles": "CCCO\\N=C/1\\CCCCCCCCCCC(=O)OCCC1"}, {"compound_id": 3460188, "pref_name": "4-(5-(4-(2-(DIMETHYLAMINO)ETHOXY)PHENYL)-4-PHENYL-1H-IMIDAZOL-2-YL)PHENOL", "inchikey": "RNDDACYAVROYGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N3O2/c1-28(2)16-17-30-22-14-10-19(11-15-22)24-23(18-6-4-3-5-7-18)26-25(27-24)20-8-12-21(29)13-9-20/h3-15,29H,16-17H2,1-2H3,(H,26,27)", "smiles": "CN(C)CCOc1ccc(cc1)c2nc([nH]c2c3ccccc3)c4ccc(O)cc4"}, {"compound_id": 3227019, "pref_name": "CARBON", "inchikey": "OKTJSMMVPCPJKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C", "smiles": "[C]"}, {"compound_id": 3447186, "pref_name": "4-METHYL-N-(4-NITROBENZYL)-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-AMINE ", "inchikey": "IXAKINJJCDRZHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F3N5O2/c1-7-17-10(12(13,14)15)19-11(18-7)16-6-8-2-4-9(5-3-8)20(21)22/h2-5H,6H2,1H3,(H,16,17,18,19)", "smiles": "Cc1nc(NCc2ccc(cc2)[N+](=O)[O-])nc(n1)C(F)(F)F"}, {"compound_id": 3437289, "pref_name": "2-(4-FLUOROPHENYL)-6-(4-(METHYLTHIO)PHENYL)-5-PHENYLIMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "KCXVCTHAKQHFCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16FN3S2/c1-28-19-13-9-15(10-14-19)20-21(16-5-3-2-4-6-16)27-23(25-20)29-22(26-27)17-7-11-18(24)12-8-17/h2-14H,1H3", "smiles": "CSc1ccc(cc1)c2nc3sc(nn3c2c4ccccc4)c5ccc(F)cc5"}, {"compound_id": 3427721, "pref_name": "5-BUTYL-2-(3-METHYL-BENZYL)-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "AJQSTGRQYVWHEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29N7O/c1-3-4-12-26-31-35(19-22-9-7-8-20(2)17-22)28(36)34(26)18-21-13-15-23(16-14-21)24-10-5-6-11-25(24)27-29-32-33-30-27/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,29,30,32,33)", "smiles": "CCCCC1=NN(Cc2cccc(C)c2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3215415, "pref_name": "7-BROMO-3-HYDROXY-N-(3-(MORPHOLIN-4-YL)PROPYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "PVZXJTNWDZNFJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21BrN2O3/c19-15-3-2-13-12-17(22)16(11-14(13)10-15)18(23)20-4-1-5-21-6-8-24-9-7-21/h2-3,10-12,22H,1,4-9H2,(H,20,23)", "smiles": "Oc1c(cc2cc(Br)ccc2c1)C(=O)NCCCN1CCOCC1"}, {"compound_id": 3204918, "pref_name": "ANETHOLE TRITHIONE", "inchikey": "KYLIZBIRMBGUOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3", "smiles": "COc1ccc(cc1)-c1cc(=S)ss1"}, {"compound_id": 3232942, "pref_name": "2,4,6-TRICHLOROPHENOL", "inchikey": "LINPIYWFGCPVIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H", "smiles": "Oc1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 2319772, "pref_name": "PC-786", "inchikey": "VTCJNYICQADBJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H38FN5O4S/c1-25-20-31(37(43-22-25)46-23-41(24-46)15-18-51-19-16-41)38(48)44-29-12-10-27(11-13-29)40(50)47-17-14-28-21-34(52-36(28)30-7-3-4-9-33(30)47)39(49)45-35-26(2)6-5-8-32(35)42/h3-13,20-22H,14-19,23-24H2,1-2H3,(H,44,48)(H,45,49)", "smiles": "Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)cc2)c1"}, {"compound_id": 3213434, "pref_name": "SODIUM 4-[[4-[(4-ETHOXYPHENYL)AZO]-2,5-DIMETHOXYPHENYL]AZO]BENZENESULPHONATE", "inchikey": "KFFWWEZDABCZCU-UHFFFAOYSA-M", "inchi": "InChI=1/C22H22N4O6S.Na/c1-4-32-17-9-5-15(6-10-17)23-25-19-13-22(31-3)20(14-21(19)30-2)26-24-16-7-11-18(12-8-16)33(27,28)29;/h5-14H,4H2,1-3H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC(OC)=C(N=NC3=CC=C(OCC)C=C3)C=C2OC)C=C1"}, {"compound_id": 3433229, "pref_name": "(DIMETHOXYPHOSPHORYL)(3-NITROPHENYL)METHYL 2-(4-NITROPHENOXY)ACETATE", "inchikey": "PMFBERJZCPKIOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N2O10P/c1-26-30(25,27-2)17(12-4-3-5-14(10-12)19(23)24)29-16(20)11-28-15-8-6-13(7-9-15)18(21)22/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(cc1)[N+](=O)[O-])c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 2124893, "pref_name": "PARGYLINE HYDROCHLORIDE", "inchikey": "BCXCABRDBBWWGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N.ClH/c1-3-9-12(2)10-11-7-5-4-6-8-11;/h1,4-8H,9-10H2,2H3;1H", "smiles": "C#CCN(C)Cc1ccccc1.Cl"}, {"compound_id": 3228135, "pref_name": "KALCIUMFOLINAT | LEUCOVORIN CALCIUM | CALCIUM FOLINATE", "inchikey": "KVUAALJSMIVURS-UHFFFAOYSA-L", "smiles": "C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]"}, {"compound_id": 3457295, "pref_name": "2,6-DICHLORO-N-(5,7-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "CLEPMQUJYGFPNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2N5O4S/c1-23-10-6-9-16-12(18-20(9)13(17-10)24-2)19-25(21,22)11-7(14)4-3-5-8(11)15/h3-6H,1-2H3,(H,18,19)", "smiles": "COc1cc2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nn2c(OC)n1"}, {"compound_id": 2318597, "pref_name": "VCH-759", "inchikey": "CKVYPTIWERNFSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31NO4S/c1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17/h2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30)", "smiles": "CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(O)CC2)CC1"}, {"compound_id": 3426956, "pref_name": "5-[(6,6-DIMETHYL-HEPTA-2,4-DIYNYL)-METHYL-AMINO]-3,4-DIHYDRO-1H-QUINOLIN-2-ONE ", "inchikey": "KZESNQOPNPWCSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O/c1-19(2,3)13-6-5-7-14-21(4)17-10-8-9-16-15(17)11-12-18(22)20-16/h8-10H,11-12,14H2,1-4H3,(H,20,22)", "smiles": "CN(CC#CC#CC(C)(C)C)c1cccc2NC(=O)CCc12"}, {"compound_id": 3446012, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PYRIDIN-2-YLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "ZMUZCIZBMNLWDP-JKZNWJFHSA-N", "inchi": "InChI=1S/C46H50N2O14/c1-24-30(60-42(56)35(52)34(27-15-9-7-10-16-27)48-40(54)29-19-13-14-20-47-29)22-46(57)39(61-41(55)28-17-11-8-12-18-28)37-44(6,31(51)21-32-45(37,23-58-32)62-26(3)50)38(53)36(59-25(2)49)33(24)43(46,4)5/h7-20,30-32,34-37,39,51-52,57H,21-23H2,1-6H3,(H,48,54)/t30-,31-,32+,34-,35+,36+,37-,39-,44+,45-,46+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccn6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3454493, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((8-((E)-1-(METHOXYIMINO)ETHYL)-4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "XCLLMECPFKWOGF-LWBQEWALSA-N", "inchi": "InChI=1S/C25H25NO7/c1-15-12-22(27)33-24-18(15)10-11-21(23(24)16(2)26-31-5)32-13-17-8-6-7-9-19(17)20(14-29-3)25(28)30-4/h6-12,14H,13H2,1-5H3/b20-14+,26-16+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C(=CC(=O)Oc3c2\\C(=N\\OC)\\C)C"}, {"compound_id": 3250530, "pref_name": "3-METHYL-1H-PYRAZOLE-1-CARBOXAMIDE", "inchikey": "PNZZQMXKKNDHNS-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7N3O/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3,(H2,6,9)", "smiles": "O=C(N)N1N=C(C=C1)C"}, {"compound_id": 3228338, "pref_name": "OXACYCLODODECAN-2-ONE", "inchikey": "MVOSYKNQRRHGKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c12-11-9-7-5-3-1-2-4-6-8-10-13-11/h1-10H2", "smiles": "O=C1CCCCCCCCCCO1"}, {"compound_id": 3205081, "pref_name": "OXYFLUORFEN", "inchikey": "OQMBBFQZGJFLBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3", "smiles": "Clc2cc(ccc2Oc1ccc([N+]([O-])=O)c(OCC)c1)C(F)(F)F"}, {"compound_id": 3450939, "pref_name": "1-(2,5-DICHLOROPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "JHJVWDQYBAPXAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19Cl2NO3/c1-2-15(12-23-17-10-14(19)8-9-16(17)20)24-18(22)21-11-13-6-4-3-5-7-13/h3-10,15H,2,11-12H2,1H3,(H,21,22)", "smiles": "CCC(COc1cc(Cl)ccc1Cl)OC(=O)NCc2ccccc2"}, {"compound_id": 3206777, "pref_name": "GS 31144", "inchikey": "CAWFERNQXVNRHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O2/c1-5-4-6(11)10-7(9-5)8(2,3)12/h12H,4H2,1-3H3", "smiles": "CC1=CC(=O)N=C(N1)C(C)(C)O"}, {"compound_id": 3436758, "pref_name": "4-(4-METHOXYPHENYL)-2-OXO-6-(THIOPHEN-2-YL)-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "CLROQEXHVBQCSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O2S/c1-21-12-6-4-11(5-7-12)13-9-15(16-3-2-8-22-16)19-17(20)14(13)10-18/h2-9H,1H3,(H,19,20)", "smiles": "COc1ccc(cc1)C2=C(C#N)C(=O)NC(=C2)c3cccs3"}, {"compound_id": 3197168, "pref_name": "OCTANAMIDE, N-[2-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]-", "inchikey": "JAWMAOQAPSZIIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H37N5O/c1-2-3-4-5-6-7-16(22)21-15-14-20-13-12-19-11-10-18-9-8-17/h18-20H,2-15,17H2,1H3,(H,21,22)", "smiles": "CCCCCCCC(=O)NCCNCCNCCNCCN"}, {"compound_id": 3239553, "pref_name": "MAGNESIUM, BIS(8-QUINOLINOLATO)-", "inchikey": "PRGAWFXXABCMIW-UHFFFAOYSA-L", "inchi": "InChI=1S/2C9H7NO.Mg/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*1-6,11H;/q;;+2/p-2", "smiles": "[Mg++].[O-]C1=C2N=CC=CC2=CC=C1.[O-]C1=C2N=CC=CC2=CC=C1"}, {"compound_id": 3456135, "pref_name": "5-TERT-BUTYL-6-CHLORO-N-(3-CHLORO-5-HYDROXYPHENYL)-2-PYRAZINECARBOXAMIDE", "inchikey": "WSFHIVWNYVXBOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15Cl2N3O2/c1-15(2,3)12-13(17)20-11(7-18-12)14(22)19-9-4-8(16)5-10(21)6-9/h4-7,21H,1-3H3,(H,19,22)", "smiles": "CC(C)(C)c1ncc(nc1Cl)C(=O)Nc2cc(O)cc(Cl)c2"}, {"compound_id": 3206142, "pref_name": "BENZENAMINE, 4-[[2,5-DIMETHOXY-4-[(4-NITROPHENYL)AZO]PHENYL]AZO]-N,N-DIETHYL-", "inchikey": "QWXWAOYTVHNDMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6O4/c1-5-29(6-2)19-11-7-17(8-12-19)25-27-21-15-24(34-4)22(16-23(21)33-3)28-26-18-9-13-20(14-10-18)30(31)32/h7-16H,5-6H2,1-4H3/b27-25+,28-26+", "smiles": "CCN(CC)c1ccc(cc1)N=Nc1cc(OC)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3215274, "pref_name": "2,2'-(ETHANE-1,2-DIYLDIIMINO)BIS[(2-HYDROXY-5-SULFOPHENYL)ACETIC ACID]", "inchikey": "GOPWHIPESJZSFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O12S2/c21-13-3-1-9(33(27,28)29)7-11(13)15(17(23)24)19-5-6-20-16(18(25)26)12-8-10(34(30,31)32)2-4-14(12)22/h1-4,7-8,15-16,19-22H,5-6H2,(H,23,24)(H,25,26)(H,27,28,29)(H,30,31,32)", "smiles": "OC(=O)C(NCCNC(C(O)=O)c1cc(ccc1O)S(O)(=O)=O)c1cc(ccc1O)S(O)(=O)=O"}, {"compound_id": 3198830, "pref_name": "N-(1,3-DIMETHYLBUTYLIDENE)-5-[(1,3-DIMETHYLBUTYLIDENE)AMINO]-1,3,3-TRIMETHYLCYCLOHEXANEMETHYLAMINE", "inchikey": "OWNXVBPEGAEACG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42N2/c1-16(2)10-18(5)23-15-22(9)13-20(12-21(7,8)14-22)24-19(6)11-17(3)4/h16-17,20H,10-15H2,1-9H3", "smiles": "CC(C)CC(C)=NCC1(C)CC(CC(C)(C)C1)N=C(C)CC(C)C"}, {"compound_id": 3246538, "pref_name": "ORMELOXIFENE", "inchikey": "XZEUAXYWNKYKPL-URLMMPGGSA-N", "inchi": "InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m0/s1", "smiles": "COc1ccc2[C@@H]([C@@H](c3ccccc3)C(C)(C)Oc2c1)c4ccc(OCCN5CCCC5)cc4"}, {"compound_id": 3451975, "pref_name": "N-(4-BROMOPHENYL)-2-(4-HYDROXY-3-METHOXYBENZYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "XECARCWAOALYRL-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H14BrN3O3/c1-22-14-8-10(2-7-13(14)20)9-17-19-15(21)18-12-5-3-11(16)4-6-12/h2-9,20H,1H3,(H2,18,19,21)/b17-9+", "smiles": "COc1cc(\\C=N\\NC(=O)Nc2ccc(Br)cc2)ccc1O"}, {"compound_id": 3253818, "pref_name": "NORBUDRINE", "inchikey": "OVTZNVCECJYMDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO3/c14-10-5-4-8(6-11(10)15)12(16)7-13-9-2-1-3-9/h4-6,9,12-16H,1-3,7H2", "smiles": "OC(CNC1CCC1)c2ccc(O)c(O)c2"}, {"compound_id": 3259702, "pref_name": "2,3-DIPHENYLPROPIONIC ACID", "inchikey": "PCRICPYPVZKEBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,16,17)", "smiles": "O=C(O)C(C=1C=CC=CC1)CC=2C=CC=CC2"}, {"compound_id": 3195785, "pref_name": "BEZ 238", "inchikey": "MXWFRSUWTVSMAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O5/c1-12(2,11(15)16)17-9-5-3-8(4-6-9)7-10(13)14/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16)", "smiles": "CC(C)(Oc1ccc(CC(O)=O)cc1)C(O)=O"}, {"compound_id": 3430151, "pref_name": "N-(4-BUTYLPHENYL)-2-(2-(3-CHLORO-4-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "DWYGUZFTAIRRDE-ROMGYVFFSA-N", "inchi": "InChI=1S/C22H23ClFN3OS/c1-3-4-5-15-6-8-16(9-7-15)25-21(28)13-18-14-29-22(27(18)2)26-17-10-11-20(24)19(23)12-17/h6-12,14H,3-5,13H2,1-2H3,(H,25,28)/b26-22-", "smiles": "CCCCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(F)c(Cl)c3)\\N2C)cc1"}, {"compound_id": 3448903, "pref_name": "3-BROMO-N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]-BENZAMIDE", "inchikey": "ALYXMVNIVGPGHB-QNMIOERPSA-N", "inchi": "InChI=1S/C29H26BrNO8/c1-34-22-8-15(9-23(35-2)27(22)36-3)24-17-10-20-21(39-13-38-20)11-18(17)26(19-12-37-29(33)25(19)24)31-28(32)14-5-4-6-16(30)7-14/h4-11,19,24-26H,12-13H2,1-3H3,(H,31,32)/t19-,24+,25-,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4cccc(Br)c4)c5cc6OCOc6cc25"}, {"compound_id": 3199086, "pref_name": "1,11,12-TRIHYDROXY-11,20-EPOXYPICRAS-3-ENE-2,16-DIONE (CHAPARRINONE)", "inchikey": "VLYMLZRDCSQUQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3", "smiles": "C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O"}, {"compound_id": 3209401, "pref_name": "11\u00df,17,21-TRIHYDROXY-6A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-(3-CYCLOPENTYLPROPIONATE)", "inchikey": "SVZRBMJEINPFCK-HVBFQCNSSA-N", "inchi": "InChI=1/C30H42O6/c1-18-14-21-22-11-13-30(35,25(33)17-36-26(34)9-8-19-6-4-5-7-19)29(22,3)16-24(32)27(21)28(2)12-10-20(31)15-23(18)28/h10,12,15,18-19,21-22,24,27,32,35H,4-9,11,13-14,16-17H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)C(C)CC3C4CCC(O)(C(=O)COC(=O)CCC5CCCC5)C4(C)CC(O)C32)C"}, {"compound_id": 3444652, "pref_name": "3-(5-METHYL-4H-1,2,4-TRIAZOL-3-YL)PYRIDINE", "inchikey": "HVIMOBDITJFPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4/c1-6-10-8(12-11-6)7-3-2-4-9-5-7/h2-5H,1H3,(H,10,11,12)", "smiles": "Cc1nnc([nH]1)c2cccnc2"}, {"compound_id": 3429294, "pref_name": "6-(3-CHLORO-2-FLUOROBENZYL)-1-(2-HYDROXYETHYL)-7-METHOXY-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "QYFLJDZFSUYSQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClFNO5/c1-28-17-9-16-13(19(25)14(20(26)27)10-23(16)5-6-24)8-12(17)7-11-3-2-4-15(21)18(11)22/h2-4,8-10,24H,5-7H2,1H3,(H,26,27)", "smiles": "COc1cc2N(CCO)C=C(C(=O)O)C(=O)c2cc1Cc3cccc(Cl)c3F"}, {"compound_id": 3220607, "pref_name": "TETRABROMOBIPHENYL", "inchikey": "GEASNODZMCZDOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-9-5-4-7(6-11(9)15)8-2-1-3-10(14)12(8)16/h1-6H", "smiles": "BrC1=CC=C(C=C1Br)C1=CC=CC(Br)=C1Br;Brc1ccc(cc1Br)c2cccc(Br)c2Br"}, {"compound_id": 3239726, "pref_name": "1-PENTANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,5-UNDECAFLUORO-N-(4-HYDROXYBUTYL)-N-METHYL-", "inchikey": "YZMJHIOSEWYVSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12F11NO3S/c1-22(4-2-3-5-23)26(24,25)10(20,21)8(15,16)6(11,12)7(13,14)9(17,18)19/h23H,2-5H2,1H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCO"}, {"compound_id": 3193556, "pref_name": "9-(1,1-DIMETHYLETHYL)-1,5-DIOXASPIRO(5.5)UNDECANE", "inchikey": "DVDNSLYHRDSWHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-12(2,3)11-5-7-13(8-6-11)14-9-4-10-15-13/h11H,4-10H2,1-3H3", "smiles": "CC(C)(C)C1CCC2(CC1)OCCCO2"}, {"compound_id": 3258692, "pref_name": "2-HEXEN-1-OL, 1-PROPANOATE, (2E)-", "inchikey": "LPWKTEHEFDVAQS-VOTSOKGWSA-N", "inchi": "InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+", "smiles": "CCC/C=C/COC(=O)CC"}, {"compound_id": 3431226, "pref_name": "2-(4-(METHYLSULFONYL)PHENYL)-3-PHENYL-1H-INDOLE", "inchikey": "YQFNXPINIXDIAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO2S/c1-25(23,24)17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)22-21/h2-14,22H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2c4ccccc4"}, {"compound_id": 3202018, "pref_name": "TRIPENTYLAMINE", "inchikey": "OOHAUGDGCWURIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33N/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3", "smiles": "CCCCCN(CCCCC)CCCCC"}, {"compound_id": 3432159, "pref_name": "SID49648868 ", "inchikey": "YKIRPCCPQBQNCY-ACFHMISVSA-N", "inchi": "InChI=1S/C28H26O6/c1-31-25-15-7-19(17-27(25)33-3)5-13-23(29)21-9-11-22(12-10-21)24(30)14-6-20-8-16-26(32-2)28(18-20)34-4/h5-18H,1-4H3/b13-5+,14-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)C(=O)\\C=C\\c3ccc(OC)c(OC)c3)cc1OC"}, {"compound_id": 3440760, "pref_name": "(Z)-(+/-)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-1-[(1-ETHOXYLCARBONYL-3-METHYL)BUTYL]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDINE", "inchikey": "XVJHIOSDTXBIKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32ClN5O4/c1-6-25(12-16-8-9-19(22)23-11-16)20-18(27(29)30)13-26(14-24(20)5)17(10-15(3)4)21(28)31-7-2/h8-9,11,15,17H,6-7,10,12-14H2,1-5H3", "smiles": "CCOC(=O)C(CC(C)C)N1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2"}, {"compound_id": 3215797, "pref_name": "CYCLOBUTANEMETHANOL", "inchikey": "WPOPOPFNZYPKAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c6-4-5-2-1-3-5/h5-6H,1-4H2", "smiles": "OCC1CCC1"}, {"compound_id": 3262321, "pref_name": "1,4,6-TRIBROMOPYRENE", "inchikey": "RHRFBPAWKHCKFW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H7Br3/c17-12-6-4-10-14(19)7-11-13(18)5-2-8-1-3-9(12)16(10)15(8)11/h1-7H", "smiles": "BrC=1C=CC=2C(Br)=CC=3C(Br)=CC=C4C=CC1C2C43"}, {"compound_id": 3253574, "pref_name": "D-GLUCOPYRANOSIDE, HEXYL", "inchikey": "JVAZJLFFSJARQM-OZRWLHRGSA-N", "inchi": "InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12?/m1/s1", "smiles": "CCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3440631, "pref_name": "(Z)-TERT-BUTYL-4-(3-AMINO-4,4,4-TRIFLUOROBUT-2-ENOYL)PHENYL CARBAMATE", "inchikey": "JSBFMADZQJILJU-WQLSENKSSA-N", "inchi": "InChI=1S/C15H17F3N2O3/c1-14(2,3)23-13(22)20-10-6-4-9(5-7-10)11(21)8-12(19)15(16,17)18/h4-8H,19H2,1-3H3,(H,20,22)/b12-8-", "smiles": "CC(C)(C)OC(=O)Nc1ccc(cc1)C(=O)\\C=C(/N)\\C(F)(F)F"}, {"compound_id": 3440437, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((3-((E)-3-(THIOPHEN-2-YL)ACRYLOYL)PHENOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "JZKMQVOINJDABQ-QDIXXUOVSA-N", "inchi": "InChI=1S/C25H22O5S/c1-28-17-23(25(27)29-2)22-11-4-3-7-19(22)16-30-20-9-5-8-18(15-20)24(26)13-12-21-10-6-14-31-21/h3-15,17H,16H2,1-2H3/b13-12+,23-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3cccs3"}, {"compound_id": 3447658, "pref_name": "AJUGAREPTANSONE A", "inchikey": "XUXQPEZRTLXTOS-HSOKWXGPSA-N", "inchi": "InChI=1S/C29H40O10/c1-7-16(2)26(34)39-23-12-21(32)25-27(6,9-8-20-11-24(33)35-13-20)17(3)10-22(38-19(5)31)28(25,14-36-18(4)30)29(23)15-37-29/h11,16-17,22-23,25H,7-10,12-15H2,1-6H3/t16-,17+,22-,23-,25+,27-,28+,29+/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1CC(=O)[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]14CO4"}, {"compound_id": 3443752, "pref_name": "(+/-)-1-(2,4-DIBROMOPHENOXY)-N-METHYLPROPAN-2-AMINE OXALATE", "inchikey": "JLWPIJGQDPQTEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13Br2NO.C2H2O4/c1-7(13-2)6-14-10-4-3-8(11)5-9(10)12;3-1(4)2(5)6/h3-5,7,13H,6H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CNC(C)COc1ccc(Br)cc1Br.OC(=O)C(=O)O"}, {"compound_id": 3446497, "pref_name": "7-HEXADECYLOXYCOUMARIN", "inchikey": "AQNYADDUCWLYFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-23-18-16-22-17-19-25(26)28-24(22)21-23/h16-19,21H,2-15,20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 2324214, "pref_name": "RETAPAMULIN", "inchikey": "STZYTFJPGGDRJD-NHUWBDDWSA-N", "inchi": "InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1", "smiles": "C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O"}, {"compound_id": 3237896, "pref_name": "AFLATOXIN B2A", "inchikey": "PFQSKXVNBUHPIW-AUWAXLAASA-N", "inchi": "InChI=1S/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3/t7-,11+,17-/m0/s1", "smiles": "COc1c2c3c(C(=O)CC3)c(=O)oc2c2[C@@H]3C[C@H](O)O[C@@H]3Oc2c1"}, {"compound_id": 3438382, "pref_name": "4-(2,4-DICHLOROPHENYL)-2-(3-METHYLBENZYLTHIO)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "SKRJJFVLIKVBEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl2N3OS/c1-11-3-2-4-12(7-11)10-26-19-23-17(15(9-22)18(25)24-19)14-6-5-13(20)8-16(14)21/h2-8H,10H2,1H3,(H,23,24,25)", "smiles": "Cc1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3ccc(Cl)cc3Cl)c1"}, {"compound_id": 3226780, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(2-METHYL-5-PROPAN-2-YLPHENOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "TZRSIUKJGIWYEN-AKFOCJAPSA-N", "inchi": "InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)/t11-,12-,13+,14-,16?/m0/s1", "smiles": "CC(C)c1ccc(C)c(c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3261861, "pref_name": "LEAD MONOXIDE", "inchikey": "YEXPOXQUZXUXJW-UHFFFAOYSA-N", "inchi": "InChI=1/O.Pb/q;+2/rOPb/c1-2/q+2", "smiles": "O=[Pb]"}, {"compound_id": 3435869, "pref_name": "4-BENZYL-6-CHLORO-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE", "inchikey": "HAODEZDAXWMSMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNOS/c16-12-6-7-14-13(8-12)17(15(18)10-19-14)9-11-4-2-1-3-5-11/h1-8H,9-10H2", "smiles": "Clc1ccc2SCC(=O)N(Cc3ccccc3)c2c1"}, {"compound_id": 3217513, "pref_name": "1-[2-[[2-CYANO-3-[4-(DIMETHYLAMINO)PHENYL]-1-OXOALLYL]OXY]ETHYL]PYRIDINIUM CHLORIDE", "inchikey": "QSNYFPLOJIHVAH-KLSJZZFUSA-M", "inchi": "InChI=1/C19H20N3O2.ClH/c1-21(2)18-8-6-16(7-9-18)14-17(15-20)19(23)24-13-12-22-10-4-3-5-11-22;/h3-11,14H,12-13H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].N#CC(=CC1=CC=C(C=C1)N(C)C)C(=O)OCC[N+]=2C=CC=CC2"}, {"compound_id": 2127853, "pref_name": "PIRITREXIM", "inchikey": "VJXSSYDSOJBUAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)", "smiles": "COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1"}, {"compound_id": 3205063, "pref_name": "2-[2-(CARBOXYMETHYL)PHENOXY]-3,4-DIMETHYLBENZOIC ACID", "inchikey": "QVNLAQHWWITQLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O5/c1-10-7-8-13(17(20)21)16(11(10)2)22-14-6-4-3-5-12(14)9-15(18)19/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)", "smiles": "Cc1ccc(C(O)=O)c(Oc2ccccc2CC(O)=O)c1C"}, {"compound_id": 3207552, "pref_name": "REDUCED LANTADENE A (ANGELOYLOXYOLEANOLIC ACID)", "inchikey": "BJFLQQFMBZHWKK-JBJZXSFLSA-N", "smiles": "C/C=C(/C)C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C(=O)O)(C)C"}, {"compound_id": 3194901, "pref_name": "MONO-C14 ALKYL SULFOSUCCINATE", "inchikey": "IJNPYWBQBHNJLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-17(19)15-16(18(20)21)26(22,23)24/h16H,2-15H2,1H3,(H,20,21)(H,22,23,24)", "smiles": "CCCCCCCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O"}, {"compound_id": 3260557, "pref_name": "BROMOPENTAFLUOROBENZENE", "inchikey": "XEKTVXADUPBFOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9", "smiles": "Fc1c(F)c(F)c(Br)c(F)c1F"}, {"compound_id": 3205486, "pref_name": "2,3-DIHYDROXYPROPYL BROMOACETATE", "inchikey": "OBIZXLAEEKEFMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9BrO4/c6-1-5(9)10-3-4(8)2-7/h4,7-8H,1-3H2", "smiles": "O=C(OCC(O)CO)CBr"}, {"compound_id": 3225075, "pref_name": "COBALT DIHYDROXIDE", "inchikey": "ASKVAEGIVYSGNY-UHFFFAOYSA-L", "inchi": "InChI=1/Co.2H2O/h;2*1H2/q+2;;/p-2", "smiles": "[OH-].[OH-].[Co+2]"}, {"compound_id": 3197045, "pref_name": "TRAPIDIL", "inchikey": "GSNOZLZNQMLSKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3", "smiles": "CCN(CC)c1cc(C)nc2ncnn12"}, {"compound_id": 3443083, "pref_name": "2-[(4-METHYLENE-5-OXO-2-PHENYL TETRAHYDROFURAN-2-YL)METHYL]-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE", "inchikey": "MUSXFHAISQTFPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O4/c1-10-7-15(22-13(10)20,11-5-3-2-4-6-11)9-18-14(21)17-12(19)8-16-18/h2-6,8H,1,7,9H2,(H,17,19,21)", "smiles": "C=C1CC(CN2N=CC(=O)NC2=O)(OC1=O)c3ccccc3"}, {"compound_id": 3439609, "pref_name": "1,1'-(1,4-PHENYLENE)BIS(3-(4-CHLOROPHENYL)PROP-2-EN-1-ONE)", "inchikey": "NVPRMCVGVSRSBD-IAGONARPSA-N", "inchi": "InChI=1S/C24H16Cl2O2/c25-21-11-1-17(2-12-21)5-15-23(27)19-7-9-20(10-8-19)24(28)16-6-18-3-13-22(26)14-4-18/h1-16H/b15-5+,16-6+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc(cc2)C(=O)\\C=C\\c3ccc(Cl)cc3)cc1"}, {"compound_id": 3256722, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENECARBONITRILE", "inchikey": "IUOQVUZRLHVXPM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15N/c12-6-9-3-4-10-7-1-2-8(5-7)11(9)10/h7-11H,1-5H2", "smiles": "N#CC1CCC2C3CCC(C3)C12"}, {"compound_id": 3457898, "pref_name": "(E)-1-(4-BENZOYLPIPERAZIN-1-YL)-3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "LJDDDEKGPYLEJY-MDZDMXLPSA-N", "inchi": "InChI=1S/C23H26N2O5/c1-28-19-15-17(16-20(29-2)22(19)30-3)9-10-21(26)24-11-13-25(14-12-24)23(27)18-7-5-4-6-8-18/h4-10,15-16H,11-14H2,1-3H3/b10-9+", "smiles": "COc1cc(\\C=C\\C(=O)N2CCN(CC2)C(=O)c3ccccc3)cc(OC)c1OC"}, {"compound_id": 3258701, "pref_name": "2-METHYL-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-3-BUTENAL", "inchikey": "HVDGAAPQCCUWDO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7-8,10-11H,5-6,9H2,1-4H3", "smiles": "O=CC(C=CC1=C(C)CCCC1(C)C)C"}, {"compound_id": 3205095, "pref_name": "ETHYL 2,3-EPOXY-3,7,11-TRIMETHYLDODEC-10-ENOATE", "inchikey": "LSVGQYICTZOJNO-UHFFFAOYSA-N", "inchi": "InChI=1/C17H30O3/c1-6-19-16(18)15-17(5,20-15)12-8-11-14(4)10-7-9-13(2)3/h9,14-15H,6-8,10-12H2,1-5H3", "smiles": "O=C(OCC)C1OC1(C)CCCC(C)CCC=C(C)C"}, {"compound_id": 3454765, "pref_name": "CYENOPYRAFEN", "inchikey": "APJLTUBHYCOZJI-VZCXRCSSSA-N", "inchi": "InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3/b21-19-", "smiles": "Cc1nn(C)c(\\C(=C(/C#N)\\c2ccc(cc2)C(C)(C)C)\\OC(=O)C(C)(C)C)c1C"}, {"compound_id": 3449689, "pref_name": "6-O-BENZOYLSWIETENOLIDE", "inchikey": "LERBVZVAFKKHIN-DYZIJIDZSA-N", "inchi": "InChI=1S/C34H38O9/c1-32(2)26(25(30(38)40-5)31(39)42-19-9-7-6-8-10-19)34(4)22-11-13-33(3)23(20(22)15-21(27(32)36)28(34)37)16-24(35)43-29(33)18-12-14-41-17-18/h6-10,12,14,17,21-22,25-27,29,36H,11,13,15-16H2,1-5H3/t21-,22-,25+,26-,27+,29-,33+,34+/m0/s1", "smiles": "COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O)C(=O)Oc6ccccc6"}, {"compound_id": 3213629, "pref_name": "4-[(4-AMINO-2-METHYL-5-PYRIMIDINYLMETHYL)(FORMYL)AMINO]-3-(2-HYDROXYETHYL)-2-THIAPENT-3-ENYL BENZOATE", "inchikey": "KZZQSQPXTWSHLI-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24N4O4S/c1-14(24(12-26)11-17-10-22-15(2)23-19(17)21)18(8-9-25)29-13-28-20(27)16-6-4-3-5-7-16/h3-7,10,12,25H,8-9,11,13H2,1-2H3,(H2,21,22,23)", "smiles": "O=CN(C(=C(SCOC(=O)C=1C=CC=CC1)CCO)C)CC2=CN=C(N=C2N)C"}, {"compound_id": 3203756, "pref_name": "(\u00b1)-A,2-DIAMINO-?-OXOBENZENEBUTYRIC ACID, SULPHATE", "inchikey": "YGOAHLBKRWPSQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O7S/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)18-19-20(15,16)17/h1-4,8H,5,11-12H2,(H,15,16,17)", "smiles": "NC(CC(=O)c1ccccc1N)C(=O)OO[S]([O-])(=O)=O"}, {"compound_id": 3256820, "pref_name": "2-PHENYL-4,5-DICHLORO-3-PYRIDAZINONE", "inchikey": "VKWCOHVAHQOJGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H", "smiles": "Clc1c(Cl)c(=O)n(nc1)c1ccccc1"}, {"compound_id": 3221720, "pref_name": "HEDAQUINIUM CHLORIDE", "inchikey": "KZUZUJNAVUAVOW-UHFFFAOYSA-L", "inchi": "InChI=1/C34H46N2.2ClH/c1(3-5-7-9-11-17-25-35-27-23-31-19-13-15-21-33(31)29-35)2-4-6-8-10-12-18-26-36-28-24-32-20-14-16-22-34(32)30-36;;/h13-16,19-24,27-30H,1-12,17-18,25-26H2;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].C=1C=CC=2C=[N+](C=CC2C1)CCCCCCCCCCCCCCCC[N+]=3C=CC=4C=CC=CC4C3"}, {"compound_id": 3193898, "pref_name": "ENDO-(\u00b1)-8-AZA-8-ISOPROPYLBICYCLO[3.2.1]OCT-3-YL (HYDROXYMETHYL)PHENYLACETATE", "inchikey": "VORSMCHHJRVORT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO3/c1-13(2)20-15-8-9-16(20)11-17(10-15)23-19(22)18(12-21)14-6-4-3-5-7-14/h3-7,13,15-18,21H,8-12H2,1-2H3", "smiles": "CC(C)N1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1"}, {"compound_id": 3458252, "pref_name": "1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 2-ISOPROPYL-5-METHYL-PHENYL ESTER", "inchikey": "QPSNWJQKARETSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N3O2/c1-17(2)21-10-9-18(3)15-23(21)30-25(29)22-16-28(20-7-5-4-6-8-20)27-24(22)19-11-13-26-14-12-19/h4-17H,1-3H3", "smiles": "CC(C)c1ccc(C)cc1OC(=O)c2cn(nc2c3ccncc3)c4ccccc4"}, {"compound_id": 3243666, "pref_name": "METHANESULPHONYL CYANIDE", "inchikey": "QEIOAAJCOKZGDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3NO2S/c1-6(4,5)2-3/h1H3", "smiles": "CS(=O)(=O)C#N"}, {"compound_id": 3217601, "pref_name": "PD 134308", "inchikey": "FVQSSYMRZKLFDR-ZABPBAJSSA-N", "inchi": "InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21?,22?,24?,25?,29-,32?,35+/m0/s1", "smiles": "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC3C4CC5CC(C4)CC3C5)C(=O)NC[C@H](NC(=O)CCC(O)=O)c6ccccc6"}, {"compound_id": 3430278, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-P-TOLYLUREA", "inchikey": "PXYBCAFIJPPBEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N6O/c1-12-2-6-14(7-3-12)23-20(27)24-15-8-4-13(5-9-15)16-10-11-22-19-17(16)18(21)25-26-19/h2-11H,1H3,(H2,23,24,27)(H3,21,22,25,26)", "smiles": "Cc1ccc(NC(=O)Nc2ccc(cc2)c3ccnc4[nH]nc(N)c34)cc1"}, {"compound_id": 3231800, "pref_name": "3\u00df,5,14,16\u00df-TETRAHYDROXY-19-OXO-5\u00dfCARD-20(22)-ENOLIDE 16-ACETATE", "inchikey": "DLFGUBFPQASQRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H34O8/c1-14(27)33-19-11-25(31)18-5-8-24(30)10-16(28)3-7-23(24,13-26)17(18)4-6-22(25,2)21(19)15-9-20(29)32-12-15/h9,13,16-19,21,28,30-31H,3-8,10-12H2,1-2H3", "smiles": "O=CC12CCC(O)CC2(O)CCC3C1CCC4(C)C(C5=CC(=O)OC5)C(OC(=O)C)CC34O"}, {"compound_id": 3231681, "pref_name": "BENZOYL CHLORIDE, 4-(PENTYLOXY)-", "inchikey": "IBQDPNHVFRFCFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO2/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3", "smiles": "CCCCCOc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3201576, "pref_name": "UREDEPA", "inchikey": "SPDZFJLQFWSJGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N3O3P/c1-2-13-7(11)8-14(12,9-3-4-9)10-5-6-10/h2-6H2,1H3,(H,8,11,12)", "smiles": "CCOC(=O)N[P](=O)(N1CC1)N2CC2"}, {"compound_id": 3215896, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(3-METHOXY-4-OXO-2-PHENYLCHROMEN-7-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "MMUVUCUKPSVYIS-XTLXVGOWSA-N", "inchi": "InChI=1S/C22H20O10/c1-29-19-14(23)12-8-7-11(9-13(12)31-18(19)10-5-3-2-4-6-10)30-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1", "smiles": "COc1c(=O)c2ccc(cc2oc1c1ccccc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3249636, "pref_name": "ACETIC ACID, [(4-AMINOPHENYL)AMINO]OXO-", "inchikey": "HVAINFDIRWAPQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O3/c9-5-1-3-6(4-2-5)10-7(11)8(12)13/h1-4H,9H2,(H,10,11)(H,12,13)", "smiles": "Nc1ccc(NC(=O)C(=O)O)cc1"}, {"compound_id": 3202320, "pref_name": "CARBONODITHIOIC ACID, O-PENTYL S-2-PROPENYL ESTER", "inchikey": "WTPBLTFCXYTHNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16OS2/c1-3-5-6-7-10-9(11)12-8-4-2/h4H,2-3,5-8H2,1H3", "smiles": "CCCCCOC(=S)SCC=C"}, {"compound_id": 3200460, "pref_name": "DESOCRIPTINE", "inchikey": "OPAVODIYXVLOOM-XAOZLXPPSA-N", "inchi": "InChI=1S/C32H45N5O4/c1-6-19(4)26-17-36-12-8-11-27(36)32(40)37(26)30(39)31(41-32,18(2)3)34-29(38)21-13-23-22-9-7-10-24-28(22)20(15-33-24)14-25(23)35(5)16-21/h7,9-10,15,18-19,21,23,25-27,33,40H,6,8,11-14,16-17H2,1-5H3,(H,34,38)/t19-,21+,23+,25-,26+,27-,31+,32-/m0/s1", "smiles": "CC[C@H](C)[C@H]1CN2CCC[C@H]2[C@]3(O)O[C@](NC(=O)[C@@H]4C[C@H]5[C@H](Cc6c[nH]c7cccc5c67)N(C)C4)(C(C)C)C(=O)N13"}, {"compound_id": 3196343, "pref_name": "ETHYL PERFLUOROOCTANOATE", "inchikey": "JTOFFHFAQBLPTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5F15O2/c1-2-27-3(26)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h2H2,1H3", "smiles": "CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3193464, "pref_name": "SODIUM 6-HYDROXY-5-[[4-(PHENYLAMINO)PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "JWDMOALIWGTUIL-UHFFFAOYSA-M", "inchi": "InChI=1/C22H17N3O4S.Na/c26-21-13-6-15-14-19(30(27,28)29)11-12-20(15)22(21)25-24-18-9-7-17(8-10-18)23-16-4-2-1-3-5-16;/h1-14,23,26H,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC(O)=C2N=NC3=CC=C(C=C3)NC=4C=CC=CC4)=C1"}, {"compound_id": 3248997, "pref_name": "LITHIUM 2-[2-(2,3-DIHYDRO-1,3-DIOXO-1H-INDEN-2-YL)-6-QUINOLYL]-6-METHYLBENZOTHIAZOLE-7-SULPHONATE", "inchikey": "CMZFIPAVTRBJNV-UHFFFAOYSA-M", "inchi": "InChI=1/C26H16N2O5S2.Li/c1-13-6-9-20-24(25(13)35(31,32)33)34-26(28-20)15-8-10-18-14(12-15)7-11-19(27-18)21-22(29)16-4-2-3-5-17(16)23(21)30;/h2-12,21H,1H3,(H,31,32,33);/q;+1/p-1", "smiles": "[Li+].Cc1ccc2nc(sc2c1S(=O)(=O)[O-])c3ccc4nc(ccc4c3)C5C(=O)c6ccccc6C5=O"}, {"compound_id": 3224195, "pref_name": "BENZOYLPAEONIFLORIN", "inchikey": "LATYEZNGPQKAIK-HRCYFWENSA-N", "smiles": "C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O"}, {"compound_id": 3427585, "pref_name": "3-(4-(2-(5-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL-3-YL)ETHOXY)PHENYL)-2-ISOPROPOXYPROPANOIC ACID ", "inchikey": "CLIIVOYEMGCLGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN2O5/c1-14(2)29-19(22(26)27)12-15-6-8-18(9-7-15)28-11-10-20-24-21(30-25-20)16-4-3-5-17(23)13-16/h3-9,13-14,19H,10-12H2,1-2H3,(H,26,27)", "smiles": "CC(C)OC(Cc1ccc(OCCc2noc(n2)c3cccc(Cl)c3)cc1)C(=O)O"}, {"compound_id": 3196255, "pref_name": "2-[2-[2-[2-[2-[2-[2-(1-DODECOXYPROPAN-2-YLOXY)ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHOXY]ETHANOL", "inchikey": "OMVUCVJCBXOLMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H60O9/c1-3-4-5-6-7-8-9-10-11-12-14-37-28-29(2)38-27-26-36-25-24-35-23-22-34-21-20-33-19-18-32-17-16-31-15-13-30/h29-30H,3-28H2,1-2H3", "smiles": "CCCCCCCCCCCCOCC(C)OCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3217259, "pref_name": "1-(3,4-DIFLUOROPHENYL)ETHAN-1-ONE", "inchikey": "VWJSSJFLXRMYNV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3", "smiles": "O=C(C1=CC=C(F)C(F)=C1)C"}, {"compound_id": 3455342, "pref_name": "2-CHLORO-N-(2-METHOXYPHENYL)-N-(1-PHENYLVINYL)ACETAMIDE", "inchikey": "JTQIFUMLHGJSCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClNO2/c1-13(14-8-4-3-5-9-14)19(17(20)12-18)15-10-6-7-11-16(15)21-2/h3-11H,1,12H2,2H3", "smiles": "COc1ccccc1N(C(=O)CCl)C(=C)c2ccccc2"}, {"compound_id": 3446239, "pref_name": "3-PHENYL-2,7-DI(PIPERAZIN-1-YL)-1,8-NAPHTHYRIDINE", "inchikey": "INFUSEURFOIJHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N6/c1-2-4-17(5-3-1)19-16-18-6-7-20(27-12-8-23-9-13-27)25-21(18)26-22(19)28-14-10-24-11-15-28/h1-7,16,23-24H,8-15H2", "smiles": "C1CN(CCN1)c2ccc3cc(c4ccccc4)c(nc3n2)N5CCNCC5"}, {"compound_id": 3460562, "pref_name": "4-(4'-BENZYLOXYPHENYL-2'-HYDROXY)-6-(3'',4''-DIMETHOXYPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "CEEXANNSFJBWES-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N3O4/c1-30-23-11-8-17(12-24(23)31-2)20-14-21(28-25(26)27-20)19-10-9-18(13-22(19)29)32-15-16-6-4-3-5-7-16/h3-14,29H,15H2,1-2H3,(H2,26,27,28)", "smiles": "COc1ccc(cc1OC)c2cc(nc(N)n2)c3ccc(OCc4ccccc4)cc3O"}, {"compound_id": 3437442, "pref_name": "2-(4-ISOPROPYLPHENYL)-4(5)-PHENYLIMIDAZOLE", "inchikey": "XHFCYJIBBRQVEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2/c1-13(2)14-8-10-16(11-9-14)18-19-12-17(20-18)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,19,20)", "smiles": "CC(C)c1ccc(cc1)c2nc(c[nH]2)c3ccccc3"}, {"compound_id": 3446457, "pref_name": "6-PHENYL-2,7-DI(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-3-AMINE", "inchikey": "HLVZFAVKPNVWNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N5/c25-21-17-19-16-20(18-10-4-1-5-11-18)23(28-12-6-2-7-13-28)26-22(19)27-24(21)29-14-8-3-9-15-29/h1,4-5,10-11,16-17H,2-3,6-9,12-15,25H2", "smiles": "Nc1cc2cc(c3ccccc3)c(nc2nc1N4CCCCC4)N5CCCCC5"}, {"compound_id": 3430021, "pref_name": "1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(2,5-DIETHOXY-PHENYL)-ETHYL]-THIOUREA ", "inchikey": "XPASKBKRVYRRKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22BrN3O2S/c1-3-23-15-6-7-16(24-4-2)13(11-15)9-10-20-18(25)22-17-8-5-14(19)12-21-17/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,20,21,22,25)", "smiles": "CCOc1ccc(OCC)c(CCNC(=S)Nc2ccc(Br)cn2)c1"}, {"compound_id": 2126343, "pref_name": "CRENOLANIB BESYLATE", "inchikey": "ARQUTWAXTHJROR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N5O2.C6H6O3S/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30;7-10(8,9)6-4-2-1-3-5-6/h2-8,13,17,19H,9-12,14-16,27H2,1H3;1-5H,(H,7,8,9)", "smiles": "CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1.O=S(=O)(O)c1ccccc1"}, {"compound_id": 3234611, "pref_name": "3-TERT-BUTYLPYROCATECHOL", "inchikey": "JIGUICYYOYEXFS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6,11-12H,1-3H3", "smiles": "OC1=CC=CC(=C1O)C(C)(C)C"}, {"compound_id": 3194929, "pref_name": "5-((2-NITRO-4-SULPHOPHENYL)SULPHONYL)SALICYLIC ACID", "inchikey": "MNXNPVSBUJFBLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO10S2/c15-11-3-1-7(5-9(11)13(16)17)25(20,21)12-4-2-8(26(22,23)24)6-10(12)14(18)19/h1-6,15H,(H,16,17)(H,22,23,24)", "smiles": "OC(=O)c1c(O)ccc(c1)S(=O)(=O)c1c(cc(cc1)S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3237856, "pref_name": "2-BROMO-3'-CHLOROACETOPHENONE", "inchikey": "KJVRURZDIOVSSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrClO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2", "smiles": "Clc1cccc(c1)C(=O)CBr"}, {"compound_id": 3200221, "pref_name": "1,3,8-TRICHLORO-6-ISOPROPYL-DIBENZOFURAN", "inchikey": "FTBOBBMGWSWPNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl3O/c1-7(2)10-3-8(16)4-11-14-12(18)5-9(17)6-13(14)19-15(10)11/h3-7H,1-2H3", "smiles": "CC(C)C1=CC(=CC2=C1OC3=C2C(=CC(=C3)Cl)Cl)Cl"}, {"compound_id": 3457516, "pref_name": "7-(3-CHLORO-2,4-DIHYDROXYPHENYL)-4-(3-(4-FLUOROPHENYL)-1-PHENYL-1H-PYRAZOL-4YL)-3,7-DIMETHYL-1-PHENYL-4,6,7,8-TETRAHYDROPYRAZOLO[4',3':5,6]PYRANO[2,3-D]PYRIMIDIN-5(1H)-ONE", "inchikey": "LBYWFXUQVRPBRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H28ClFN6O4/c1-20-28-29(25-19-44(23-9-5-3-6-10-23)43-32(25)21-13-15-22(39)16-14-21)30-34(48)40-37(2,26-17-18-27(46)31(38)33(26)47)41-35(30)49-36(28)45(42-20)24-11-7-4-8-12-24/h3-19,29,41,46-47H,1-2H3,(H,40,48)", "smiles": "Cc1nn(c2OC3=C(C(c4cn(nc4c5ccc(F)cc5)c6ccccc6)c12)C(=O)NC(C)(N3)c7ccc(O)c(Cl)c7O)c8ccccc8"}, {"compound_id": 3460924, "pref_name": "(2E)-1-(3',4',5'-TRIMETHOXYPHENYL)-3-(3,4-DICHLOROPHENYL)-2-PROPEN-1-ONE ", "inchikey": "CHHFOXLSIHVHPS-FNORWQNLSA-N", "inchi": "InChI=1S/C18H16Cl2O4/c1-22-16-9-12(10-17(23-2)18(16)24-3)15(21)7-5-11-4-6-13(19)14(20)8-11/h4-10H,1-3H3/b7-5+", "smiles": "COc1cc(cc(OC)c1OC)C(=O)\\C=C\\c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3230329, "pref_name": "6-CHLOROPHENANTHRIDINE", "inchikey": "XHZTZKAXCPJABO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H", "smiles": "Clc1nc2ccccc2c3ccccc13"}, {"compound_id": 3242444, "pref_name": "ETHYL 5-BROMO-2-CHLOROBENZOATE", "inchikey": "AMGWDYLEMSMUIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8BrClO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1c(Cl)ccc(Br)c1"}, {"compound_id": 3215357, "pref_name": "4-ETHYL-4-PHENYLPIPERIDINE", "inchikey": "SJPDOEVOFHWTOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N/c1-2-13(8-10-14-11-9-13)12-6-4-3-5-7-12/h3-7,14H,2,8-11H2,1H3", "smiles": "CCC1(CCNCC1)c1ccccc1"}, {"compound_id": 2125671, "pref_name": "ABT-751", "inchikey": "URCVCIZFVQDVPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20)", "smiles": "COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1"}, {"compound_id": 3229518, "pref_name": "LODENAFIL CARBONATE", "inchikey": "MVYUCRDXZXLFSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C47H62N12O11S2/c1-7-11-35-39-41(54(5)52-35)45(60)50-43(48-39)33-29-31(13-15-37(33)67-9-3)71(63,64)58-21-17-56(18-22-58)25-27-69-47(62)70-28-26-57-19-23-59(24-20-57)72(65,66)32-14-16-38(68-10-4)34(30-32)44-49-40-36(12-8-2)53-55(6)42(40)46(61)51-44/h13-16,29-30H,7-12,17-28H2,1-6H3,(H,48,50,60)(H,49,51,61)", "smiles": "CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCOC(=O)OCCN5CCN(CC5)S(=O)(=O)C6=CC(=C(C=C6)OCC)C7=NC(=O)C8=C(N7)C(=NN8C)CCC)OCC)C"}, {"compound_id": 3447120, "pref_name": "ACETYLUSARAMINE", "inchikey": "KLRFTGKPNAYUMI-QTMWKHJZSA-N", "inchi": "InChI=1S/C20H27NO7/c1-4-14-9-12(2)20(25,11-27-13(3)22)19(24)26-10-15-5-7-21-8-6-16(17(15)21)28-18(14)23/h4-5,12,16-17,25H,6-11H2,1-3H3/b14-4+/t12-,16-,17-,20-/m1/s1", "smiles": "C\\C=C\\1/C[C@@H](C)[C@](O)(COC(=O)C)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23"}, {"compound_id": 3440535, "pref_name": "N-DECYL ISONICOTINATE", "inchikey": "FCQDHSSRNVWWOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2/c1-2-3-4-5-6-7-8-9-14-19-16(18)15-10-12-17-13-11-15/h10-13H,2-9,14H2,1H3", "smiles": "CCCCCCCCCCOC(=O)c1ccncc1"}, {"compound_id": 3444640, "pref_name": "2-(PHENYLAMINO)CYCLOHEXANOL", "inchikey": "ABSZYEUMTNJQPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c14-12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-3,6-7,11-14H,4-5,8-9H2", "smiles": "OC1CCCCC1Nc2ccccc2"}, {"compound_id": 3435752, "pref_name": "N-M-TOLYLBENZAMIDE", "inchikey": "PDEGMQCBLXQVLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-11-6-5-9-13(10-11)15-14(16)12-7-3-2-4-8-12/h2-10H,1H3,(H,15,16)", "smiles": "Cc1cccc(NC(=O)c2ccccc2)c1"}, {"compound_id": 3216120, "pref_name": "ETHYL 4-ETHYL-4-OCTADECYLMORPHOLINIUM SULPHATE", "inchikey": "BYFUBPWVZUQUSN-UHFFFAOYSA-M", "inchi": "InChI=1/C24H50NO.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(4-2)21-23-26-24-22-25;1-2-6-7(3,4)5/h3-24H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1", "smiles": "O=S(=O)([O-])OCC.O1CC[N+](CC)(CC1)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3441887, "pref_name": "(-)-CAMPHOR", "inchikey": "DSSYKIVIOFKYAU-OIBJUYFYSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1", "smiles": "CC1(C)[C@H]2CC[C@]1(C)C(=O)C2"}, {"compound_id": 3428645, "pref_name": "BETULIN DIACETATE", "inchikey": "MIROITGPMGDCGI-MQXQNARFSA-N", "inchi": "InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1", "smiles": "CC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C(=C)C"}, {"compound_id": 3222050, "pref_name": "2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHYL LAURATE", "inchikey": "JPFNYQCURDHMDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O5/c1-2-3-4-5-6-7-8-9-10-11-18(20)23-17-16-22-15-14-21-13-12-19/h19H,2-17H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCO"}, {"compound_id": 3432850, "pref_name": "(E)-1-(5-CHLORO-2-HYDROXYPHENYL)-3-PHENYLPROP-2-EN-1-ONE ", "inchikey": "GVKYSLWFMZCXBQ-SOFGYWHQSA-N", "inchi": "InChI=1S/C15H11ClO2/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,18H/b8-6+", "smiles": "Oc1ccc(Cl)cc1C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3200633, "pref_name": "BUTYLMAGNESIUM CHLORIDE", "inchikey": "UUNGXYVLXYGZKH-UHFFFAOYSA-M", "inchi": "InChI=1/C4H9.ClH.Mg/c1-3-4-2;;/h1,3-4H2,2H3;1H;/q;;+1/p-1/rC4H9Mg.ClH/c1-2-3-4-5;/h2-4H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCC[Mg+]"}, {"compound_id": 3453796, "pref_name": "N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)-N'-PHENOXYFORMIMIDAMIDE", "inchikey": "MGQANEKMUUDQNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2O/c1-2-6-14-15(17)9-12(10-16(14)18)19-11-20-21-13-7-4-3-5-8-13/h1,3-5,7-11H,6H2,(H,19,20)", "smiles": "Clc1cc(N\\C=N\\Oc2ccccc2)cc(Cl)c1CC#C"}, {"compound_id": 3258348, "pref_name": "1,1-ETHANEDIOL DIACETATE", "inchikey": "ACKALUBLCWJVNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3", "smiles": "CC(OC(=O)C)OC(=O)C"}, {"compound_id": 3247160, "pref_name": "3-(ISOPROPOXYCARBONYLAMINO)PHENYL N-ETHYLCARBANILATE", "inchikey": "PWEOEHNGYFXZLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22)", "smiles": "CCN(C1=CC=CC=C1)C(=O)OC2=CC=CC(=C2)NC(=O)OC(C)C"}, {"compound_id": 3230123, "pref_name": "TETRAHYDRO-2-ISOCYANATO-2H-PYRAN", "inchikey": "VXVWIRKAABQIGS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9NO2/c8-5-7-6-3-1-2-4-9-6/h6H,1-4H2", "smiles": "O=C=NC1OCCCC1"}, {"compound_id": 3232153, "pref_name": "1,1'-(DECANE-1,10-DIYL)BIS(2-AMINO-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE)", "inchikey": "ULIKHNRXJNYEIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28N6O2/c17-15-19-13(23)11-21(15)9-7-5-3-1-2-4-6-8-10-22-12-14(24)20-16(22)18/h1-12H2,(H2,17,19,23)(H2,18,20,24)", "smiles": "NC1=NC(=O)CN1CCCCCCCCCCN1CC(=O)N=C1N"}, {"compound_id": 3429479, "pref_name": "{(1S)-5-[3-(3-METHOXYPHENOXY)PROPOXY]-2,3-DIHYDRO-1H-INDEN-1-YL}ACETIC ACID ", "inchikey": "MAXOZDRPHKQHJD-INIZCTEOSA-N", "inchi": "InChI=1S/C21H24O5/c1-24-17-4-2-5-18(14-17)25-10-3-11-26-19-8-9-20-15(12-19)6-7-16(20)13-21(22)23/h2,4-5,8-9,12,14,16H,3,6-7,10-11,13H2,1H3,(H,22,23)/t16-/m0/s1", "smiles": "COc1cccc(OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c1"}, {"compound_id": 3123029, "pref_name": "BMS-986299", "inchikey": "UHNRLQRZRNKOKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N7O/c1-3-25(10(2)26)9-15-22-16-12-5-4-11(13-6-7-20-24-13)8-14(12)21-18(19)17(16)23-15/h4-8H,3,9H2,1-2H3,(H2,19,21)(H,20,24)(H,22,23)", "smiles": "CCN(Cc1nc2c(N)nc3cc(-c4cc[nH]n4)ccc3c2[nH]1)C(C)=O"}, {"compound_id": 3431945, "pref_name": "1-(4-NITROPHENYL)-3-PHENETHYLTHIOUREA ", "inchikey": "PJOLZDYSBDFJSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O2S/c19-18(20)14-8-6-13(7-9-14)17-15(21)16-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,17,21)", "smiles": "[O-][N+](=O)c1ccc(NC(=NCCc2ccccc2)S)cc1"}, {"compound_id": 3227007, "pref_name": "2-PYRIDINECARBOXIMIDIC ACID, HYDRAZIDE", "inchikey": "DKTIHEQAQFSEAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N4/c7-6(10-8)5-3-1-2-4-9-5/h1-4H,8H2,(H2,7,10)", "smiles": "N/N=C(/N)c1ccccn1"}, {"compound_id": 3220869, "pref_name": "PICOSULFURIC ACID", "inchikey": "UJIDKYTZIQTXPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)", "smiles": "OS(=O)(=O)Oc1ccc(cc1)C(c1ccc(OS(O)(=O)=O)cc1)c1ccccn1"}, {"compound_id": 3249914, "pref_name": "1,1-DIMETHYLETHYL DICHLOROACETATE", "inchikey": "FOLRKRMAFDGZRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10Cl2O2/c1-6(2,3)10-5(9)4(7)8/h4H,1-3H3", "smiles": "CC(C)(C)OC(=O)C(Cl)Cl"}, {"compound_id": 3247435, "pref_name": "ANIROLAC", "inchikey": "HEOZYYOUKGGSBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO4/c1-21-11-4-2-10(3-5-11)15(18)14-7-6-13-12(16(19)20)8-9-17(13)14/h2-7,12H,8-9H2,1H3,(H,19,20)", "smiles": "COc1ccc(cc1)C(=O)c2ccc3C(CCn23)C(O)=O"}, {"compound_id": 3225482, "pref_name": "2,3,4,4',6-PENTACHLOROBIPHENYL", "inchikey": "IOVARPVVZDOPGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H", "smiles": "ClC1=CC=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3442293, "pref_name": "3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-N,N-DIETHYL-1H-PYRROLE-2-CARBOXAMIDE", "inchikey": "HWNKWSFYQDODAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15BrClN3O/c1-3-21(4-2)16(22)15-13(17)12(9-19)14(20-15)10-5-7-11(18)8-6-10/h5-8,20H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)c1[nH]c(c2ccc(Cl)cc2)c(C#N)c1Br"}, {"compound_id": 3430667, "pref_name": "4-(3,4-DIMETHOXYPHENYL)-6-(3,4,5-TRIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "VVTMFGCHLOATIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O5S/c1-24-16-7-6-12(8-17(16)25-2)14-11-15(23-21(29)22-14)13-9-18(26-3)20(28-5)19(10-13)27-4/h6-11,14H,1-5H3,(H2,22,23,29)", "smiles": "COc1ccc(cc1OC)C2NC(=S)NC(=C2)c3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3230472, "pref_name": "PENTYLPYRAZINE", "inchikey": "KNDDHUQSPNJCKY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2/c1-2-3-4-5-9-8-10-6-7-11-9/h6-8H,2-5H2,1H3", "smiles": "N=1C=CN=C(C1)CCCCC"}, {"compound_id": 2322400, "pref_name": "AEW-541", "inchikey": "USVCWSAJUAARAL-MEMLXQNLSA-N", "inchi": "InChI=1S/C26H27N5O/c27-25-24-23(19-8-4-9-22(12-19)32-16-18-6-2-1-3-7-18)15-31(26(24)29-17-28-25)21-13-20(14-21)30-10-5-11-30/h1-4,6-9,12,15,17,20-21H,5,10-11,13-14,16H2,(H2,27,28,29)/t20-,21-", "smiles": "Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1"}, {"compound_id": 3234825, "pref_name": "P-PROPYLPHENYL TRANS-P-(4-PENTYLCYCLOHEXYL)BENZOATE", "inchikey": "VDXLRVQMTSSZRM-UHFFFAOYSA-N", "inchi": "InChI=1/C27H36O2/c1-3-5-6-8-22-9-13-23(14-10-22)24-15-17-25(18-16-24)27(28)29-26-19-11-21(7-4-2)12-20-26/h11-12,15-20,22-23H,3-10,13-14H2,1-2H3", "smiles": "O=C(OC1=CC=C(C=C1)CCC)C2=CC=C(C=C2)C3CCC(CCCCC)CC3"}, {"compound_id": 3258221, "pref_name": "DIMETHYL (METHOXYMETHYL)SUCCINATE", "inchikey": "HYPQWVMAJDZMLL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O5/c1-11-5-6(8(10)13-3)4-7(9)12-2/h6H,4-5H2,1-3H3", "smiles": "O=C(OC)CC(C(=O)OC)COC"}, {"compound_id": 3251141, "pref_name": "1-CHLORO-BENZOTRIAZOLE", "inchikey": "INOGLHRUEYDAHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H", "smiles": "C1=CC=C2C(=C1)N=NN2Cl"}, {"compound_id": 3452855, "pref_name": "4-{[2-METHYL-5-(PROP-1-EN-2-YL)CYCLOHEX-2-EN-1-YLIDENE]AMINO}BUTANOICACID", "inchikey": "YQLBTWHGPOIMPG-FYWRMAATSA-N", "inchi": "InChI=1S/C14H21NO2/c1-10(2)12-7-6-11(3)13(9-12)15-8-4-5-14(16)17/h6,12H,1,4-5,7-9H2,2-3H3,(H,16,17)/b15-13+", "smiles": "CC(=C)C1CC=C(C)\\C(=N\\CCCC(=O)O)\\C1"}, {"compound_id": 3207546, "pref_name": "CYCLOHEXENE, 1-METHYL-4-(1-METHYLETHYL)-", "inchikey": "FAMJUFMHYAFYNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,8,10H,5-7H2,1-3H3", "smiles": "CC(C)C1CCC(=CC1)C"}, {"compound_id": 3235706, "pref_name": "CIS-2,6-DIMETHYLMORPHOLINE", "inchikey": "HNVIQLPOGUDBSU-OLQVQODUSA-O", "inchi": "InChI=1S/C6H13NO/c1-5-3-7-4-6(2)8-5/h5-7H,3-4H2,1-2H3/p+1/t5-,6+", "smiles": "C[C@H]1C[NH2+]C[C@@H](C)O1"}, {"compound_id": 3211224, "pref_name": "TETRASODIUM 2-[[8-[[4-CHLORO-6-[[4-(6-METHYL-7-SULPHONATOBENZOTHIAZOL-2-YL)PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]BENZOATE", "inchikey": "HMGBQRTWANMSHV-UHFFFAOYSA-J", "inchi": "InChI=1/C34H23ClN8O12S4.4Na/c1-15-6-11-22-28(29(15)59(53,54)55)56-30(37-22)16-7-9-18(10-8-16)36-33-39-32(35)40-34(41-33)38-23-14-19(57(47,48)49)12-17-13-24(58(50,51)52)26(27(44)25(17)23)43-42-21-5-3-2-4-20(21)31(45)46;;;;/h2-14,44H,1H3,(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,36,38,39,40,41);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C=1C=CC=CC1N=NC=2C(O)=C3C(C=C(C=C3NC=4N=C(Cl)N=C(N4)NC5=CC=C(C=C5)C6=NC=7C=CC(=C(C7S6)S(=O)(=O)[O-])C)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-]"}, {"compound_id": 3217971, "pref_name": "1-DECANOL, 10-PROPOXY-", "inchikey": "IJXBLOJMKJMYGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O2/c1-2-12-15-13-10-8-6-4-3-5-7-9-11-14/h14H,2-13H2,1H3", "smiles": "CCCOCCCCCCCCCCO"}, {"compound_id": 3222589, "pref_name": "(2E)-2-PENTENE", "inchikey": "QMMOXUPEWRXHJS-HWKANZROSA-N", "inchi": "InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+", "smiles": "CCC=CC"}, {"compound_id": 3196138, "pref_name": "UNII-E5X0VFF7S4", "inchikey": "UPZMYCMLLQTYEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2S/c1-13-9-7-11(15-3)10(14-2)6-8(9)4-5-12/h6-7H,4-5,12H2,1-3H3", "smiles": "COC1=CC(=C(C=C1CCN)OC)SC"}, {"compound_id": 3457185, "pref_name": "5-((2-(((1-(4-CHLOROPHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)(METHOXY)METHYL)-3-METHYLISOXAZOLE", "inchikey": "GNTXFKSDHCJHQE-CLKIXKSOSA-N", "inchi": "InChI=1S/C21H20ClN3O2/c1-14-12-20(27-25-14)21(26-3)19-7-5-4-6-17(19)13-23-24-15(2)16-8-10-18(22)11-9-16/h4-13,21H,1-3H3/b23-13+,24-15+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3ccc(Cl)cc3"}, {"compound_id": 3219942, "pref_name": "2-[4-[[4-[[(P-TOLYL)SULPHONYL]OXY]-M-TOLYL]AZO]ANILINO]-5-NITROBENZENESULPHONIC ACID", "inchikey": "QOSNGQJTAXLIEU-UHFFFAOYSA-N", "inchi": "InChI=1/C26H22N4O8S2/c1-17-3-11-23(12-4-17)40(36,37)38-25-14-9-21(15-18(25)2)29-28-20-7-5-19(6-8-20)27-24-13-10-22(30(31)32)16-26(24)39(33,34)35/h3-16,27H,1-2H3,(H,33,34,35)", "smiles": "O=S(=O)(Oc1ccc(cc1C)N=Nc3ccc(Nc2ccc(cc2S(O)(=O)=O)[N+]([O-])=O)cc3)c4ccc(C)cc4"}, {"compound_id": 3255525, "pref_name": "PHENOL, 4,4'-(1,1-DIOXIDO-3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS[2-CHLORO-", "inchikey": "WWAABJGNHFGXSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H", "smiles": "Oc1c(Cl)cc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1cc(Cl)c(O)cc1"}, {"compound_id": 3427780, "pref_name": "1,1,1-TRIFLUORO-DODECAN-2-ONE ", "inchikey": "YXTBWTOMSMZIMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21F3O/c1-2-3-4-5-6-7-8-9-10-11(16)12(13,14)15/h2-10H2,1H3", "smiles": "CCCCCCCCCCC(=O)C(F)(F)F"}, {"compound_id": 3211713, "pref_name": "ETHYL 2-METHYL-A-PENTYL-1,3-DIOXOLANE-2-ACETATE", "inchikey": "AHEPPWIHINNDTF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O4/c1-4-6-7-8-11(12(14)15-5-2)13(3)16-9-10-17-13/h11H,4-10H2,1-3H3", "smiles": "O=C(OCC)C(CCCCC)C1(OCCO1)C"}, {"compound_id": 3201006, "pref_name": "BENZYLTRIMETHYLAMMONIUM CHLORIDE", "inchikey": "KXHPPCXNWTUNSB-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].C[N+](C)(C)Cc1ccccc1"}, {"compound_id": 3449890, "pref_name": "RAC-(E)-2-(2-((1-(4-HYDROXYPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "UXPWRPWYUBZYDL-FYJGNVAPSA-N", "inchi": "InChI=1S/C19H22N2O4/c1-13(14-8-10-16(22)11-9-14)21-25-12-15-6-4-5-7-17(15)18(24-3)19(23)20-2/h4-11,18,22H,12H2,1-3H3,(H,20,23)/b21-13+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccc(O)cc2"}, {"compound_id": 3199065, "pref_name": "N_DEISOPROPYLATION", "inchikey": "XJWXVDJGNOHFLR-LLVKDONJSA-N", "inchi": "InChI=1S/C12H19NO3/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,14H,6-9,13H2,1H3/t11-/m1/s1", "smiles": "COCCc1ccc(cc1)OC[C@@H](CN)O"}, {"compound_id": 3430926, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-ETHOXY-7-METHYL-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "WKAHNIDYDJZSBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN4O3/c1-3-24-14-8-11(2)15(21(22)23)16-19(6-7-20(14)16)10-12-4-5-13(17)18-9-12/h4-5,9,11,14H,3,6-8,10H2,1-2H3", "smiles": "CCOC1CC(C)C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3203593, "pref_name": "ACETAMIDE, N-[5-[BIS(2-METHOXYETHYL)AMINO]-2-[(5-NITRO-2,1-BENZISOTHIAZOL-3-YL)AZO]PHENYL]-", "inchikey": "QBCBEQSWSOZGPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N6O5S/c1-14(28)22-20-13-15(26(8-10-31-2)9-11-32-3)4-7-19(20)23-24-21-17-12-16(27(29)30)5-6-18(17)25-33-21/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)", "smiles": "COCCN(CCOC)c1ccc(N=Nc2snc3ccc(cc23)[N+]([O-])=O)c(NC(C)=O)c1"}, {"compound_id": 3248944, "pref_name": "METHYLBIS[2-(7-OXABICYCLO[4.1.0]HEPTAN-3-YL)ETHYL]PHENYLSILANE", "inchikey": "WJLXMNAAJLNWAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34O2Si/c1-26(19-5-3-2-4-6-19,13-11-17-7-9-20-22(15-17)24-20)14-12-18-8-10-21-23(16-18)25-21/h2-6,17-18,20-23H,7-16H2,1H3", "smiles": "C[Si](CCC1CCC2OC2C1)(CCC1CCC2OC2C1)C1=CC=CC=C1"}, {"compound_id": 3426634, "pref_name": "N'-(10-METHOXY-13H-5,13-DIAZA-DIBENZO[A,I]FLUOREN-6-YL)-N,N-DIMETHYL-PROPANE-1,3-DIAMINE ", "inchikey": "GDEUZHXVKFARAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N4O/c1-29(2)14-6-13-26-25-22-20-11-9-16-15-17(30-3)10-12-18(16)23(20)28-24(22)19-7-4-5-8-21(19)27-25/h4-5,7-12,15,28H,6,13-14H2,1-3H3,(H,26,27)", "smiles": "COc1ccc2c(ccc3c2[nH]c4c5ccccc5nc(NCCCN(C)C)c34)c1"}, {"compound_id": 3454477, "pref_name": "(E)-METHYL 2-(2-((4-(4-CHLOROPHENYL)-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "FEEKUTHEYVDMLK-LFVJCYFKSA-N", "inchi": "InChI=1S/C27H21ClO6/c1-31-16-24(27(30)32-2)21-6-4-3-5-18(21)15-33-20-11-12-22-23(14-26(29)34-25(22)13-20)17-7-9-19(28)10-8-17/h3-14,16H,15H2,1-2H3/b24-16+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C(=CC(=O)Oc3c2)c4ccc(Cl)cc4"}, {"compound_id": 3427989, "pref_name": "4-AMINO-7-((2R,3R,4S,5R)-3,4-DIHYDROXY-5-METHYLTETRAHYDROFURAN-2-YL)-7H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE ", "inchikey": "FONCIRHYMMLGTI-JJNLEZRASA-N", "inchi": "InChI=1S/C12H13N5O3/c1-5-8(18)9(19)12(20-5)17-3-6(2-13)7-10(14)15-4-16-11(7)17/h3-5,8-9,12,18-19H,1H3,(H2,14,15,16)/t5-,8-,9-,12-/m1/s1", "smiles": "C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3c(N)ncnc23"}, {"compound_id": 2321237, "pref_name": "ALMITRINE", "inchikey": "OBDOVFRMEYHSQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)", "smiles": "C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1"}, {"compound_id": 2324894, "pref_name": "BDTX189", "inchikey": "HIBPKFXWOPYJPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29ClN6O4/c1-2-28(37)35-25-16-22-24(17-27(25)39-14-11-36-9-12-38-13-10-36)32-19-33-29(22)34-20-6-7-26(23(30)15-20)40-18-21-5-3-4-8-31-21/h2-8,15-17,19H,1,9-14,18H2,(H,35,37)(H,32,33,34)", "smiles": "C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCN1CCOCC1"}, {"compound_id": 2318586, "pref_name": "CRIDANIMOD", "inchikey": "UOMKBIIXHQIERR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)", "smiles": "O=C(O)Cn1c2ccccc2c(=O)c2ccccc21"}, {"compound_id": 3245633, "pref_name": "TP_2690", "inchikey": "IBFSAMQOXINELW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-8-7-11(13(4,5)6)12(14)10(3)9(8)2/h7,14H,1-6H3", "smiles": "Cc1cc(c(O)c(C)c1C)C(C)(C)C"}, {"compound_id": 3211970, "pref_name": "2,2'-[METHYLENEBIS(PHENYLENEOXYMETHYLENE)]BISOXIRANE", "inchikey": "FIJSKXFJFGTBRV-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20O4/c1-3-7-18(22-12-16-10-20-16)14(5-1)9-15-6-2-4-8-19(15)23-13-17-11-21-17/h1-8,16-17H,9-13H2", "smiles": "O(C=1C=CC=CC1CC=2C=CC=CC2OCC3OC3)CC4OC4"}, {"compound_id": 3231708, "pref_name": "PROPANTHELIN", "inchikey": "VVWYOYDLCMFIEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1", "smiles": "CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C"}, {"compound_id": 3228455, "pref_name": "4-BUTYLTHIAZOLE", "inchikey": "FXVDDYOQIPLCAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NS/c1-2-3-4-7-5-9-6-8-7/h5-6H,2-4H2,1H3", "smiles": "CCCCC1=CSC=N1"}, {"compound_id": 3208596, "pref_name": "[1-METHYL-2-[(1-OXO-9-OCTADECENYL)AMINO]ETHYL] HYDROGEN MALEATE", "inchikey": "BAMILFSYGWVQLH-MIZJHOCHSA-N", "inchi": "InChI=1/C25H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-21-22(2)31-25(30)20-19-24(28)29/h10-11,19-20,22H,3-9,12-18,21H2,1-2H3,(H,26,27)(H,28,29)", "smiles": "O=C(O)C=CC(=O)OC(C)CNC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3446046, "pref_name": "(S)-3-(3-BENZYLUREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "BMBVGSNJAYJJGJ-BMQFZULRSA-N", "inchi": "InChI=1S/C19H27N3O6/c1-19(2)27-16-15(25-3)14(26-17(16)28-19)12(9-13(20)23)22-18(24)21-10-11-7-5-4-6-8-11/h4-8,12,14-17H,9-10H2,1-3H3,(H2,20,23)(H2,21,22,24)/t12-,14+,15-,16+,17+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)NC(=O)NCc3ccccc3"}, {"compound_id": 3248838, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 21 EO", "inchikey": "HMOOLBSXAVBFQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C60H122O22/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-62-21-23-64-25-27-66-29-31-68-33-35-70-37-39-72-41-43-74-45-47-76-49-51-78-53-55-80-57-59-82-60-58-81-56-54-79-52-50-77-48-46-75-44-42-73-40-38-71-36-34-69-32-30-67-28-26-65-24-22-63-20-18-61/h61H,2-60H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3212025, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 5 EO", "inchikey": "RCOAEDRNODDNRN-OUKQBFOZSA-N", "inchi": "InChI=1S/C28H57NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-21-23-32-25-27-34-28-26-33-24-22-31-20-18-29/h12-13H,2-11,14-29H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3197253, "pref_name": "METHANETHIOAMIDE, N,N-DIMETHYL-", "inchikey": "SKECXRFZFFAANN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NS/c1-4(2)3-5/h3H,1-2H3", "smiles": "CN(C)C=S"}, {"compound_id": 3439598, "pref_name": "2-PHENYL-4-(TRIFLUOROMETHYL)-6,7,8,9-TETRAHYDROBENZO[B][1,8]-NAPHTHYRIDIN-5-AMINE", "inchikey": "YTBVBEARUPNISG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3/c20-19(21,22)13-10-15(11-6-2-1-3-7-11)25-18-16(13)17(23)12-8-4-5-9-14(12)24-18/h1-3,6-7,10H,4-5,8-9H2,(H2,23,24,25)", "smiles": "Nc1c2CCCCc2nc3nc(cc(c13)C(F)(F)F)c4ccccc4"}, {"compound_id": 3245008, "pref_name": "2-ETHYLHEXYL THIOGLYCOLATE", "inchikey": "OWHSTLLOZWTNTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2S/c1-3-5-6-9(4-2)7-12-10(11)8-13/h9,13H,3-8H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)CS"}, {"compound_id": 3460890, "pref_name": "(+)-3A-O-(BETA-D-GLUCOPYRANOSYL)LYONIRESINOL ", "inchikey": "PQQRNPDHSJDAGV-UGJKOEBBSA-N", "inchi": "InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19-,20+,23-,25+,26-,28-/m1/s1", "smiles": "COc1cc(cc(OC)c1O)[C@H]2[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](CO)Cc4cc(OC)c(O)c(OC)c24"}, {"compound_id": 3254467, "pref_name": "ISOBUTYLMALONYL DICHLORIDE", "inchikey": "KZDYLDNWCHKFLN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10Cl2O2/c1-4(2)3-5(6(8)10)7(9)11/h4-5H,3H2,1-2H3", "smiles": "O=C(Cl)C(C(=O)Cl)CC(C)C"}, {"compound_id": 3198562, "pref_name": "3-ACETOXYSCIRPENE-4,15-DIOL", "inchikey": "NFFRTZSZVQIMDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3", "smiles": "CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO"}, {"compound_id": 3429000, "pref_name": "3-{4-[2-(3,6-DIBROMO-CARBAZOL-9-YL)-ETHOXY]-PHENYL}-2-ETHOXY-PROPIONIC ACID ", "inchikey": "MFNINLDQACVMCQ-DEOSSOPVSA-N", "inchi": "InChI=1S/C25H23Br2NO4/c1-2-31-24(25(29)30)13-16-3-7-19(8-4-16)32-12-11-28-22-9-5-17(26)14-20(22)21-15-18(27)6-10-23(21)28/h3-10,14-15,24H,2,11-13H2,1H3,(H,29,30)/t24-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OCCn2c3ccc(Br)cc3c4cc(Br)ccc24)cc1)C(=O)O"}, {"compound_id": 3438494, "pref_name": "2-(4-NITROBENZYL)-6-(4-NITROPHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "UJBXAKLHVFZNGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5N5O4S/c16-14(17)7-3-1-6(2-4-7)8-5-13-9(11-8)20-10(12-13)15(18)19/h1-5H", "smiles": "[O-][N+](=O)c1ccc(cc1)c2cn3nc(sc3n2)[N+](=O)[O-]"}, {"compound_id": 3230042, "pref_name": "7-HYDROXY-N-METHYLNAPHTHALENE-1-SULPHONAMIDE", "inchikey": "CIHWKPVSQYHCOX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NO3S/c1-12-16(14,15)11-4-2-3-8-5-6-9(13)7-10(8)11/h2-7,12-13H,1H3", "smiles": "O=S(=O)(NC)C1=CC=CC2=CC=C(O)C=C21"}, {"compound_id": 3256316, "pref_name": "ALKANES, C22-26, CHLORO", "inchikey": "FHKUUILMHIOLID-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H43Cl7/c1-19(26)7-2-8-20(27)9-3-10-21(28)11-4-12-22(29)13-5-14-23(30)15-6-16-24(31)17-18-25/h19-24H,2-18H2,1H3", "smiles": "CC(Cl)CCCC(Cl)CCCC(Cl)CCCC(Cl)CCCC(Cl)CCCC(Cl)CCCl"}, {"compound_id": 3251186, "pref_name": "3,6-BIS(ETHYLAMINO)-9-[2-(METHOXYCARBONYL)PHENYL]-2,7-DIMETHYLXANTHYLIUM CHLORIDE", "inchikey": "WDTZNHRKHNKDOU-UHFFFAOYSA-M", "inchi": "InChI=1/C27H29N2O3.ClH/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;/h8-15,28-29H,6-7H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OC)C=1C=CC=CC1C=2C=3C=C(C(=CC3[O+]=C4C=C(NCC)C(=CC42)C)NCC)C"}, {"compound_id": 3212550, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[[4-(1,1-DIMETHYLETHYL)PHENYL]AMINO]-5,8-DIHYDROXY-", "inchikey": "KWBCXNHXXWZCMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34N2O4/c1-33(2,3)19-7-11-21(12-8-19)35-23-15-16-24(36-22-13-9-20(10-14-22)34(4,5)6)28-27(23)31(39)29-25(37)17-18-26(38)30(29)32(28)40/h7-18,35-38H,1-6H3", "smiles": "CC(C)(C)c1ccc(Nc2ccc(Nc3ccc(cc3)C(C)(C)C)c3c2C(=O)c2c(O)ccc(O)c2C3=O)cc1"}, {"compound_id": 3451716, "pref_name": "3-CHLORO-4-(2-CHLORO-QUINOLINE-3-YL)-1-(5-METHYL-THIAZOL-2-YL)-AZETIDIN-2-ONE", "inchikey": "USGDTKBPOKYXAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl2N3OS/c1-8-7-19-16(23-8)21-13(12(17)15(21)22)10-6-9-4-2-3-5-11(9)20-14(10)18/h2-7,12-13H,1H3", "smiles": "Cc1cnc(s1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3449716, "pref_name": "(E)-METHYL 2-(2-((1-(2,4-DICHLORO-5-(ETHYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "AEWNIXMCXMITAH-GHRIWEEISA-N", "inchi": "InChI=1S/C23H24Cl2N4O6S/c1-5-36(32,33)27-20-11-21(19(25)10-18(20)24)29-23(31)28(14(2)26-29)12-15-8-6-7-9-16(15)17(13-34-3)22(30)35-4/h6-11,13,27H,5,12H2,1-4H3/b17-13+", "smiles": "CCS(=O)(=O)Nc1cc(N2N=C(C)N(Cc3ccccc3\\C(=C/OC)\\C(=O)OC)C2=O)c(Cl)cc1Cl"}, {"compound_id": 3198526, "pref_name": "1-NAPHTHALENESULFONAMIDE, 6-AMINO-5-[(2-CHLORO-4-NITROPHENYL)AZO]-", "inchikey": "QWMXREGTJHCYOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN5O4S/c17-12-8-9(22(23)24)4-7-14(12)20-21-16-11-2-1-3-15(27(19,25)26)10(11)5-6-13(16)18/h1-8H,18H2,(H2,19,25,26)", "smiles": "Nc1ccc2c(cccc2S(=O)(=O)N)c1N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3445301, "pref_name": "4-(1,5-DIPHENYL-4,5-DIHYDRO-1H-3-PYRAZOLYL)-2-METHYLPHENOL", "inchikey": "CAMZPCWDOVEGOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O/c1-16-14-18(12-13-22(16)25)20-15-21(17-8-4-2-5-9-17)24(23-20)19-10-6-3-7-11-19/h2-14,21,25H,15H2,1H3", "smiles": "Cc1cc(ccc1O)C2=NN(C(C2)c3ccccc3)c4ccccc4"}, {"compound_id": 3226777, "pref_name": "RP 58802B", "inchikey": "NKKPVWPMPWLEMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-14(9-10-23-13-22-16-5-3-4-6-17(16)23)21-12-19(25)15-7-8-18(24)20(11-15)26-2/h3-8,11,13-14,19,21,24-25H,9-10,12H2,1-2H3", "smiles": "COc1cc(ccc1O)C(O)CNC(C)CCn2cnc3ccccc23"}, {"compound_id": 3208233, "pref_name": "(R)-[2-CHLORO-1-(3-CHLORO-4-HYDROXYPHENYL)-2-OXOETHYL]AMMONIUM CHLORIDE", "inchikey": "WAQZLMDGZJOXJG-OGFXRTJISA-N", "inchi": "InChI=1/C8H7Cl2NO2.ClH/c9-5-3-4(1-2-6(5)12)7(11)8(10)13;/h1-3,7,12H,11H2;1H", "smiles": "[Cl-].O=C(Cl)C(C1=CC=C(O)C(Cl)=C1)[NH3+]"}, {"compound_id": 3208517, "pref_name": "METHYL DODECANOATE", "inchikey": "UQDUPQYQJKYHQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OC"}, {"compound_id": 3211607, "pref_name": "CYCLOSPORINE METABOLITE M21", "inchikey": "MIIRLHRXLLVIMF-SHHOIMCASA-N", "inchi": "InChI=1S/C61H109N11O12/c1-24-26-27-39(15)51(74)50-55(78)65-42(25-2)57(80)67(18)32-47(73)64-43(28-33(3)4)53(76)66-48(37(11)12)60(83)68(19)44(29-34(5)6)54(77)62-40(16)52(75)63-41(17)56(79)69(20)45(30-35(7)8)58(81)70(21)46(31-36(9)10)59(82)71(22)49(38(13)14)61(84)72(50)23/h24,26,33-46,48-51,74H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+", "smiles": "C/C=C/CC(C)C(C1C(=NC(CC)C(=O)N(C)CC(=NC(CC(C)C)C(=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=NC(C)C(=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O)O)O)O)O)O"}, {"compound_id": 3457253, "pref_name": "4-CHLORO-2-(3,4-DIFLUORO-BENZYLSULFANYL)-6-TRIFLUOROMETHYL-BENZOTHIAZOLE", "inchikey": "CORVLOBYNKXWOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7ClF5NS2/c16-9-4-8(15(19,20)21)5-12-13(9)22-14(24-12)23-6-7-1-2-10(17)11(18)3-7/h1-5H,6H2", "smiles": "Fc1ccc(CSc2nc3c(Cl)cc(cc3s2)C(F)(F)F)cc1F"}, {"compound_id": 3442579, "pref_name": "(S)-4-(5-(4-(4-(2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)ETHYL)BENZAMIDO)-5-ETHOXY-5-OXOPENTANOYLOXY)PENTYLOXY)-3-(PHENYLSULFONYL)-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "GLOBVWXUVXQARP-SANMLTNESA-N", "inchi": "InChI=1S/C35H39N7O11S/c1-2-50-34(46)26(38-30(44)23-14-11-22(12-15-23)13-16-24-21-37-29-28(24)31(45)40-35(36)39-29)17-18-27(43)51-19-7-4-8-20-52-32-33(42(47)53-41-32)54(48,49)25-9-5-3-6-10-25/h3,5-6,9-12,14-15,21,26H,2,4,7-8,13,16-20H2,1H3,(H,38,44)(H4,36,37,39,40,45)/t26-/m0/s1", "smiles": "CCOC(=O)[C@H](CCC(=O)OCCCCCOc1no[n+]([O-])c1S(=O)(=O)c2ccccc2)NC(=O)c3ccc(CCc4c[nH]c5NC(=NC(=O)c45)N)cc3"}, {"compound_id": 3446929, "pref_name": "N-ETHOXY-1-ETHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "UWEZDDJDTCJLHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18F3N3O3/c1-3-22-9-13(14(23)21-25-4-2)15(20-22)24-10-11-6-5-7-12(8-11)16(17,18)19/h5-9H,3-4,10H2,1-2H3,(H,21,23)", "smiles": "CCONC(=O)c1cn(CC)nc1OCc2cccc(c2)C(F)(F)F"}, {"compound_id": 3214123, "pref_name": "N,N-DIMETHYLBUTANE-1,4-DIAMINE", "inchikey": "GCOWZPRIMFGIDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2/c1-8(2)6-4-3-5-7/h3-7H2,1-2H3", "smiles": "CN(C)CCCCN"}, {"compound_id": 2123059, "pref_name": "ASENAPINE MALEATE", "inchikey": "GMDCDXMAFMEDAG-BTJKTKAUSA-N", "inchi": "InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 2126210, "pref_name": "CERALASERTIB", "inchikey": "OHUHVTCQTUDPIJ-JYCIKRDWSA-N", "inchi": "InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1", "smiles": "C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cc[nH]c3nccc2-3)n1"}, {"compound_id": 3432212, "pref_name": "SID4245895 ", "inchikey": "WELSCYIRWKBEBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10/h1-8H", "smiles": "o1c(nc2ccccc12)c3ccccn3"}, {"compound_id": 3450633, "pref_name": "(-)-(1S,3R,4S,6S)-6-HYDROXYMENTHOL", "inchikey": "TXISQGBRDPUIBI-AATLWQCWSA-N", "inchi": "InChI=1S/C10H20O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h6-12H,4-5H2,1-3H3/t7-,8-,9-,10+/m0/s1", "smiles": "CC(C)[C@@H]1C[C@H](O)[C@@H](C)C[C@H]1O"}, {"compound_id": 3223470, "pref_name": "TRANS-1-ETHYL-4-(4-PROPYLCYCLOHEXYL)BENZENE", "inchikey": "OYOBZVHPZUVLSF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h6-7,10-11,15,17H,3-5,8-9,12-13H2,1-2H3", "smiles": "C=1C=C(C=CC1CC)C2CCC(CCC)CC2"}, {"compound_id": 3225368, "pref_name": "8-HYDROXYGUANOSINE", "inchikey": "YFMIRUAASZIUKV-ZOFAASJFSA-N", "inchi": "InChI=1S/C10H13N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-6,8,16-18H,1H2,(H3,11,13,14,19)/t2-,4-,5-,6?,8-/m1/s1", "smiles": "NC1=NC(=O)C2=C(N1)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N2"}, {"compound_id": 3442777, "pref_name": "3-(5-(4-(DIMETHYLAMINO)PHENYL)-1,3,4-OXADIAZOL-2-YL)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "XDQWZDSWGIVPJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O2/c1-12-20-16-7-5-4-6-15(16)18(25)24(12)19-22-21-17(26-19)13-8-10-14(11-9-13)23(2)3/h4-11H,1-3H3", "smiles": "CN(C)c1ccc(cc1)c2oc(nn2)N3C(=Nc4ccccc4C3=O)C"}, {"compound_id": 3452997, "pref_name": "2-BROMO-N-(2-(1-CHLORO-4-(3,4-DICHLOROPHENYL)-3,4-DIHYDRONAPHTHALEN-2-YL)-4-OXOTHIAZOLIDIN-3-YL)-5-METHOXYBENZAMIDE", "inchikey": "FDOQNEKCGTVVCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H20BrCl3N2O3S/c1-36-15-7-8-21(28)19(11-15)26(35)32-33-24(34)13-37-27(33)20-12-18(14-6-9-22(29)23(30)10-14)16-4-2-3-5-17(16)25(20)31/h2-11,18,27H,12-13H2,1H3,(H,32,35)", "smiles": "COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)C3=C(Cl)c4ccccc4C(C3)c5ccc(Cl)c(Cl)c5"}, {"compound_id": 3224974, "pref_name": "4-(TRIFLUOROMETHOXY)BENZYLAMINE", "inchikey": "DBGROTRFYBSUTR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2", "smiles": "FC(F)(F)OC1=CC=C(C=C1)CN"}, {"compound_id": 3207879, "pref_name": "1,3,4,5,6,7-HEXAHYDRO-1,1,5,5-TETRAMETHYL-2H-2,4A-METHANONAPHTHALEN-7-YL ACETATE", "inchikey": "DMRSABXLZDPVFE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O2/c1-11(18)19-13-8-14-16(4,5)12-6-7-17(14,9-12)15(2,3)10-13/h8,12-13H,6-7,9-10H2,1-5H3", "smiles": "O=C(OC1C=C2C(C)(C)C3CCC2(C3)C(C)(C)C1)C"}, {"compound_id": 3195440, "pref_name": "3,3'-(P-PHENYLENE)DIPROPIONIC ACID", "inchikey": "DFOCUWFSRVQSNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-4H,5-8H2,(H,13,14)(H,15,16)", "smiles": "[O-]C(=O)CCc1ccc(CCC(=O)[O-])cc1"}, {"compound_id": 3226063, "pref_name": "LANOCONAZOLE", "inchikey": "ZRTQSJFIDWNVJW-WYMLVPIESA-N", "inchi": "InChI=1S/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+", "smiles": "Clc1ccccc1C2CSC(/S2)=C(/C#N)n3ccnc3"}, {"compound_id": 3223761, "pref_name": "2-BROMO-3-[(2-HYDROXYETHYL)AMINO]-1,4-NAPHTHOQUINONE", "inchikey": "HDSDCAIGBJRBMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10BrNO3/c13-9-10(14-5-6-15)12(17)8-4-2-1-3-7(8)11(9)16/h1-4,14-15H,5-6H2", "smiles": "O=C1C(Br)=C(NCCO)C(=O)C=2C=CC=CC12"}, {"compound_id": 3215993, "pref_name": "4-[(2-CHLOROPHENYL)AZO]-2,4-DIHYDRO-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "YYKCUFRKHHBXON-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13ClN4O/c1-11-15(19-18-14-10-6-5-9-13(14)17)16(22)21(20-11)12-7-3-2-4-8-12/h2-10,15H,1H3", "smiles": "O=C1N(N=C(C)C1N=NC=2C=CC=CC2Cl)C=3C=CC=CC3"}, {"compound_id": 3430045, "pref_name": "GAMMA-FAGARINE", "inchikey": "KFBCTNNQFGONHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3", "smiles": "COc1cccc2c(OC)c3ccoc3nc12"}, {"compound_id": 3238563, "pref_name": "DISULFIDE, BIS(3,5-DIMETHYLPHENYL)", "inchikey": "IRDMKAMOSXNGFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-5-12(2)8-15(7-11)17-18-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3", "smiles": "Cc1cc(SSc2cc(C)cc(C)c2)cc(C)c1"}, {"compound_id": 3257497, "pref_name": "2-CHLORO-4,5-XYLYL N-HYDROXY-N-METHYLCARBAMATE", "inchikey": "GVRRJRCKWLTTPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO3/c1-6-3-8(11)9(4-7(6)2)15-10(14)12-5-13/h3-4,13H,5H2,1-2H3,(H,12,14)", "smiles": "CC1=CC(Cl)=C(OC(=O)NCO)C=C1C"}, {"compound_id": 3440934, "pref_name": "2-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROPHENYL)-3-(TRIMETHYLSILYL)PROPANENITRILE", "inchikey": "RILCWNBELLITRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN4Si/c1-21(2,3)10-15(8-17,9-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,9-10H2,1-3H3", "smiles": "C[Si](C)(C)CC(Cn1cncn1)(C#N)c2ccc(Cl)cc2"}, {"compound_id": 3257686, "pref_name": "ETHYLENE DIBENZOATE", "inchikey": "XFDQLDNQZFOAFK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14O4/c17-15(13-7-3-1-4-8-13)19-11-12-20-16(18)14-9-5-2-6-10-14/h1-10H,11-12H2", "smiles": "O=C(OCCOC(=O)C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3249208, "pref_name": "ETHYL (Z)-4-DECENOATE", "inchikey": "AWNIQMQADACLCJ-HJWRWDBZSA-N", "inchi": "InChI=1/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3", "smiles": "O=C(OCC)CCC=CCCCCC"}, {"compound_id": 3260799, "pref_name": "4-MERCAPTOBUTAN-2-ONE", "inchikey": "LBFXPJUFQGXMJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3", "smiles": "CC(=O)CCS"}, {"compound_id": 3239884, "pref_name": "1,1-DIBROMOPROPANONE", "inchikey": "ZABBFAHZPHMIJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Br2O/c1-2(6)3(4)5/h3H,1H3", "smiles": "CC(=O)C(Br)Br"}, {"compound_id": 3433234, "pref_name": "1-(DIMETHOXYPHOSPHORYL)BUTYL 2-(2,4-DICHLOROPHENOXY)PROPANOATE", "inchikey": "PVCRHHDYWIOISS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21Cl2O6P/c1-5-6-14(24(19,20-3)21-4)23-15(18)10(2)22-13-8-7-11(16)9-12(13)17/h7-10,14H,5-6H2,1-4H3", "smiles": "CCCC(OC(=O)C(C)Oc1ccc(Cl)cc1Cl)P(=O)(OC)OC"}, {"compound_id": 3453167, "pref_name": "N-(2-HYDROXYBENZYLIDENE)-3-(5-(2-HYDROXYPHENYL)-1,2,4-OXADIAZOL-3-YL)-3,4-DIHYDRO-2H-CHROMEN-2-AMINE", "inchikey": "MEOFSNXEMDQWQG-AFUMVMLFSA-N", "inchi": "InChI=1S/C24H19N3O4/c28-19-10-4-1-8-16(19)14-25-23-18(13-15-7-2-6-12-21(15)30-23)22-26-24(31-27-22)17-9-3-5-11-20(17)29/h1-12,14,18,23,28-29H,13H2/b25-14+", "smiles": "Oc1ccccc1\\C=N\\C2Oc3ccccc3CC2c4noc(n4)c5ccccc5O"}, {"compound_id": 3442130, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(2-METHYL-6-NITROPHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "LNABLWKGTSKDRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrClN5O3/c1-9-4-2-6-11(23(25)26)14(9)20-16(24)12-8-13(17)21-22(12)15-10(18)5-3-7-19-15/h2-8H,1H3,(H,20,24)", "smiles": "Cc1cccc(c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)[N+](=O)[O-]"}, {"compound_id": 2127784, "pref_name": "PF-05105679", "inchikey": "BXNMZRPTQFVRFA-QGZVFWFLSA-N", "inchi": "InChI=1S/C26H21FN2O3/c1-17(19-9-11-23(27)12-10-19)29(16-18-5-4-7-21(13-18)26(31)32)25(30)22-14-20-6-2-3-8-24(20)28-15-22/h2-15,17H,16H2,1H3,(H,31,32)/t17-/m1/s1", "smiles": "C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1"}, {"compound_id": 3238097, "pref_name": "2-((4-(3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)PHENYL)SULPHONYL)ETHANOL", "inchikey": "WCXDRTSNSUAZLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN2O3S/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)24(22,23)12-11-21/h1-8,21H,9-12H2", "smiles": "OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1"}, {"compound_id": 3431018, "pref_name": "CAMELLIASIDE B", "inchikey": "LLPRITPJQPQXIR-BVDHFOMSSA-N", "inchi": "InChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)30(47-10)46-9-17-21(39)24(42)29(51-31-25(43)20(38)15(36)8-45-31)32(49-17)50-28-22(40)18-14(35)6-13(34)7-16(18)48-27(28)11-2-4-12(33)5-3-11/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3/t10-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1", "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)cc5)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3438073, "pref_name": "2-(1-(((PYRIDIN-2-YL)METHYLENEAMINO)METHYL)CYCLOHEXYL)ACETIC ACID", "inchikey": "FQVWXFXTJYJVCJ-LFIBNONCSA-N", "inchi": "InChI=1S/C15H20N2O2/c18-14(19)10-15(7-3-1-4-8-15)12-16-11-13-6-2-5-9-17-13/h2,5-6,9,11H,1,3-4,7-8,10,12H2,(H,18,19)/b16-11+", "smiles": "OC(=O)CC1(C\\N=C\\c2ccccn2)CCCCC1"}, {"compound_id": 3223818, "pref_name": "O-[(6-ISOCYANATOHEXYL)THIO]PHENYL ISOCYANATE", "inchikey": "IZBAMDYBRZXAAW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16N2O2S/c17-11-15-9-5-1-2-6-10-19-14-8-4-3-7-13(14)16-12-18/h3-4,7-8H,1-2,5-6,9-10H2", "smiles": "O=C=NC=1C=CC=CC1SCCCCCCN=C=O"}, {"compound_id": 2123857, "pref_name": "ERGOCALCIFEROL", "inchikey": "MECHNRXZTMCUDQ-RKHKHRCZSA-N", "inchi": "InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1", "smiles": "C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12"}, {"compound_id": 3198873, "pref_name": "DIMETHYL 2,2'-[SULPHONYLBIS(METHYLENE)]BIS[3-OXOACETOACETATE]", "inchikey": "MDQHSYAMTJHGHE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O8S/c1-7(13)9(11(15)19-3)5-21(17,18)6-10(8(2)14)12(16)20-4/h9-10H,5-6H2,1-4H3", "smiles": "O=C(OC)C(C(=O)C)CS(=O)(=O)CC(C(=O)OC)C(=O)C"}, {"compound_id": 3223905, "pref_name": "1,4-BENZENEDIAMINE, 2-METHOXY-", "inchikey": "HGUYBLVGLMAUFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,8-9H2,1H3", "smiles": "COc1cc(N)ccc1N"}, {"compound_id": 3442198, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(NITROMETHYLENE)OCTAHYDRO-1H-CYCLOPENTA[D]PYRIMIDINE", "inchikey": "VICQWKBCNVNRCF-NTEUORMPSA-N", "inchi": "InChI=1S/C14H17ClN4O2/c15-13-5-4-10(6-16-13)8-18-12-3-1-2-11(12)7-17-14(18)9-19(20)21/h4-6,9,11-12,17H,1-3,7-8H2/b14-9+", "smiles": "[O-][N+](=O)\\C=C\\1/NCC2CCCC2N1Cc3ccc(Cl)nc3"}, {"compound_id": 3215431, "pref_name": "RH-24580", "inchikey": "IOSJQUCGMMIFFY-UHFFFAOYSA-N", "smiles": "CC(=O)C(C)(C)NC(=O)C1=CC(Cl)=CC(Cl)=C1"}, {"compound_id": 2322255, "pref_name": "DIPHENOXYLATE", "inchikey": "HYPPXZBJBPSRLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3", "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1"}, {"compound_id": 3215149, "pref_name": "(2S,3R)-2-AMINOTETRADECAN-3-OL", "inchikey": "WMUMHAZHWIUBPN-UONOGXRCSA-N", "smiles": "CCCCCCCCCCCC(C(C)N)O"}, {"compound_id": 3216862, "pref_name": "STIPITATIC ACID", "inchikey": "ZGKNMKBZOSTFCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)", "smiles": "C1=C(C=C(C(=CC1=O)O)O)C(=O)O"}, {"compound_id": 3454261, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-2-NITROBENZOHYDRAZIDE", "inchikey": "LXCJEBDJFVKIAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O4/c1-18(2,3)20(19-16(22)13-9-5-4-6-10-13)17(23)14-11-7-8-12-15(14)21(24)25/h4-12H,1-3H3,(H,19,22)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c2ccccc2[N+](=O)[O-]"}, {"compound_id": 3242195, "pref_name": "ENCLOMIFENE", "inchikey": "GKIRPKYJQBWNGO-OCEACIFDSA-N", "inchi": "InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+", "smiles": "CCN(CC)CCOc1ccc(cc1)C(=C(Cl)/c2ccccc2)c3ccccc3;CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3427454, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "ZPPLJKNHXCIPHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N7O/c1-2-3-8-18-21-24-20(28)27(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)19-22-25-26-23-19/h4-7,9-12H,2-3,8,13H2,1H3,(H,24,28)(H,22,23,25,26)", "smiles": "CCCCc1nnc(O)n1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3223827, "pref_name": "3-PYRIDINECARBONITRILE, 1,2-DIHYDRO-6-HYDROXY-1,4-DIMETHYL-2-OXO-5-[[3-[(PHENYLSULFONYL)OXY]PHENYL]AZO]-", "inchikey": "BDXBNMODQSESLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O5S/c1-13-17(12-21)19(25)24(2)20(26)18(13)23-22-14-7-6-8-15(11-14)29-30(27,28)16-9-4-3-5-10-16/h3-11,22H,1-2H3/b23-18-", "smiles": "CN1C(=O)/C(=NNc2cc(OS(=O)(=O)c3ccccc3)ccc2)/C(=C(C#N)C1=O)C"}, {"compound_id": 3218928, "pref_name": "3,7-DIMETHYLOCTYL VALERATE", "inchikey": "LMPYVHIIYCATHK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h13-14H,5-12H2,1-4H3", "smiles": "O=C(OCCC(C)CCCC(C)C)CCCC"}, {"compound_id": 3458377, "pref_name": "4-[6-(4-FLUOROPHENYL)-3-PHENYL-4-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "ZDQCUHBTCANRJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16F4N4O2S/c26-17-8-6-15(7-9-17)21-14-20(25(27,28)29)22-23(16-4-2-1-3-5-16)32-33(24(22)31-21)18-10-12-19(13-11-18)36(30,34)35/h1-14H,(H2,30,34,35)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccccc3)c4c(cc(nc24)c5ccc(F)cc5)C(F)(F)F"}, {"compound_id": 2122854, "pref_name": "ACETAZOLAMIDE", "inchikey": "BZKPWHYZMXOIDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)", "smiles": "CC(=O)Nc1nnc(S(N)(=O)=O)s1"}, {"compound_id": 3459283, "pref_name": "4-(4-METHOXYBENZYL)-1-{[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETYL}THIOSEMICARBAZIDE", "inchikey": "GYAZXEHYLQXLFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N6O2S2/c1-33-21-14-12-18(13-15-21)16-26-24(34)29-27-22(32)17-35-25-30-28-23(19-8-4-2-5-9-19)31(25)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3,(H,27,32)(H2,26,29,34)", "smiles": "COc1ccc(CNC(=S)NNC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4)cc1"}, {"compound_id": 3454928, "pref_name": "(E)-2-(2-((2,4-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "LQYQRIMVGGNUPA-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H22N2O3/c1-13-9-10-17(14(2)11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccc(C)cc2C"}, {"compound_id": 3218069, "pref_name": "N-CYCLOHEXYLDOCOSANAMIDE", "inchikey": "YGGHZTWWVJKFIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H55NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(30)29-27-24-21-20-22-25-27/h27H,2-26H2,1H3,(H,29,30)", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)NC1CCCCC1"}, {"compound_id": 3214670, "pref_name": "1-CHLOROETHYL CYCLOHEXYL CARBONATE", "inchikey": "ONZWFHWHTYZZLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15ClO3/c1-7(10)12-9(11)13-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3/t7-/m1/s1", "smiles": "CC(Cl)OC(=O)OC1CCCCC1"}, {"compound_id": 3224506, "pref_name": "SODIUM 4-[(3-CHLORO-2-HYDROXY-5-NITROPHENYL)AZO]-1H-NAPHTHO[1,8-DE]-1,2,3-TRIAZINE-6-SULPHONATE", "inchikey": "QTHPYOMZNZUTIF-UHFFFAOYSA-M", "inchi": "InChI=1/C16H9ClN6O6S.Na/c17-9-4-7(23(25)26)5-12(16(9)24)19-18-11-6-13(30(27,28)29)8-2-1-3-10-14(8)15(11)21-22-20-10;/h1-6,24H,(H,20,21)(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC(Cl)=C(O)C(N=NC2=CC(=C3C=CC=C4NN=NC2=C43)S(=O)(=O)[O-])=C1"}, {"compound_id": 3222616, "pref_name": "PIPERIDINO-1-(METHYLCYCLOHEXANE)", "inchikey": "SFSYFLJDJQTPNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h12H,1-11H2", "smiles": "[H+].[Cl-].C1CCC(CC1)CN2CCCCC2"}, {"compound_id": 3223176, "pref_name": "4-[(4-AMINOPHENYL)(4-IMINOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-N-PHENYLANILINE MONOHYDROCHLORIDE", "inchikey": "NUCNXESKEGPERK-UHFFFAOYSA-N", "inchi": "InChI=1/C25H21N3.ClH/c26-21-12-6-18(7-13-21)25(19-8-14-22(27)15-9-19)20-10-16-24(17-11-20)28-23-4-2-1-3-5-23;/h1-17,26,28H,27H2;1H", "smiles": "Cl.N=C1C=CC(C=C1)=C(C2=CC=C(N)C=C2)C3=CC=C(C=C3)NC=4C=CC=CC4"}, {"compound_id": 3218796, "pref_name": "1-BROMO-4-(1-CHLOROBUTENYL)BENZENE", "inchikey": "WKDXWCCEMCZYBN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10BrCl/c1-2-3-10(12)8-4-6-9(11)7-5-8/h3-7H,2H2,1H3", "smiles": "ClC(=CCC)C1=CC=C(Br)C=C1"}, {"compound_id": 3224305, "pref_name": "1,3-DIMETHYL-4-NITRO-1H-PYRAZOLE-5-CARBONITRILE", "inchikey": "HYSDHMFCQHHFGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O2/c1-4-6(10(11)12)5(3-7)9(2)8-4/h1-2H3", "smiles": "Cn1nc(C)c(c1C#N)[N+](=O)[O-]"}, {"compound_id": 3217686, "pref_name": "CINAMOLOL", "inchikey": "LWRSDAUWAOJRPA-CMDGGOBGSA-N", "inchi": "InChI=1S/C16H23NO4/c1-12(2)17-10-14(18)11-21-15-7-5-4-6-13(15)8-9-16(19)20-3/h4-9,12,14,17-18H,10-11H2,1-3H3/b9-8+", "smiles": "COC(=O)/C=C/c1ccccc1OCC(O)CNC(C)C"}, {"compound_id": 2320022, "pref_name": "FLUOROESTRADIOL", "inchikey": "KDLLNMRYZGUVMA-ZXXIGWHRSA-N", "inchi": "InChI=1S/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](F)[C@@H]2O"}, {"compound_id": 3235171, "pref_name": "1,3-PROPANEDIAMINE, N-(3-AMINOPROPYL)-N-DODECYL-", "inchikey": "NYNKJVPRTLBJNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H41N3/c1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19)18-13-15-20/h2-20H2,1H3", "smiles": "CCCCCCCCCCCCN(CCCN)CCCN"}, {"compound_id": 3222983, "pref_name": "MONOSODIUM PHOSPHATE", "inchikey": "AJPJDKMHJJGVTQ-UHFFFAOYSA-M", "inchi": "InChI=1/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1", "smiles": "[Na+].OP(=O)(O)[O-]"}, {"compound_id": 3450734, "pref_name": "6-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-4-(4-METHOXYPHENYL)-2H-INDAZOL-3-OL", "inchikey": "BXQDYMQTLXKCAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16Cl2N2O2/c1-26-14-5-2-11(3-6-14)15-8-13(10-18-19(15)20(25)24-23-18)12-4-7-16(21)17(22)9-12/h2-7,9-10,15H,8H2,1H3,(H2,23,24,25)", "smiles": "COc1ccc(cc1)C2CC(=Cc3n[nH]c(O)c23)c4ccc(Cl)c(Cl)c4"}, {"compound_id": 3197285, "pref_name": "HEXANE, 2,5-DICHLORO-2,5-DIMETHYL-", "inchikey": "HSTAGCWQAIXJQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16Cl2/c1-7(2,9)5-6-8(3,4)10/h5-6H2,1-4H3", "smiles": "CC(C)(Cl)CCC(C)(C)Cl"}, {"compound_id": 3229666, "pref_name": "((4,5-DIHYDRO-5-THIOXO-1,3,4-THIADIAZOL-2-YL)THIO)ACETIC ACID", "inchikey": "UJBXVTJYSIDCIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O2S3/c7-2(8)1-10-4-6-5-3(9)11-4/h1H2,(H,5,9)(H,7,8)", "smiles": "[O-]C(=O)CSc1n[nH]c(=S)s1"}, {"compound_id": 3249014, "pref_name": "2,2'-(METHANEDIYLDISULFANEDIYL)DIETHANOL", "inchikey": "GAECBAMNQFGJIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2S2/c6-1-3-8-5-9-4-2-7/h6-7H,1-5H2", "smiles": "OCCSCSCCO"}, {"compound_id": 3231627, "pref_name": "4-BROMO-4'-FLUORO-1,1'-BIPHENYL", "inchikey": "XFGPSHWWPIFPNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8BrF/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H", "smiles": "Fc1ccc(cc1)c1ccc(Br)cc1"}, {"compound_id": 3196419, "pref_name": "BENZAMIDE, N,N'-[(9,10-DIHYDRO-2-METHYL-9,10-DIOXO-1,4-ANTHRACENEDIYL)BIS[IMINO(9,10-DIHYDRO-9,10-DIOXO-4,1-ANTHRACENEDIYL)]]BIS-", "inchikey": "WXSGENSDDSFVKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C57H34N4O8/c1-29-28-42(58-38-24-26-40(60-56(68)30-14-4-2-5-15-30)45-43(38)50(62)32-18-8-10-20-34(32)52(45)64)47-48(55(67)37-23-13-12-22-36(37)54(47)66)49(29)59-39-25-27-41(61-57(69)31-16-6-3-7-17-31)46-44(39)51(63)33-19-9-11-21-35(33)53(46)65/h2-28,58-59H,1H3,(H,60,68)(H,61,69)", "smiles": "Cc1cc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(NC(=O)c3ccccc3)cc2)c2C(=O)c3c(cccc3)C(=O)c2c1Nc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(=O)c2ccccc2)cc1"}, {"compound_id": 3231149, "pref_name": "FLEROBUTEROL", "inchikey": "XTJMTDZHCLBKFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3", "smiles": "[H+].[Cl-].CC(C)(C)NCC(O)c1ccccc1F"}, {"compound_id": 3238651, "pref_name": "TETRAISOPROPYL METHYLENEDIPHOSPHONATE", "inchikey": "ODTQUKVFOLFLIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H30O6P2/c1-10(2)16-20(14,17-11(3)4)9-21(15,18-12(5)6)19-13(7)8/h10-13H,9H2,1-8H3", "smiles": "CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C"}, {"compound_id": 2125322, "pref_name": "SULFAMETER", "inchikey": "GPTONYMQFTZPKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)", "smiles": "COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1"}, {"compound_id": 3195922, "pref_name": "HYDROXYECTOIN", "inchikey": "KIIBBJKLKFTNQO-WHFBIAKZSA-N", "inchi": "InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1", "smiles": "CC1=NC[C@H](O)[C@H](N1)C(O)=O"}, {"compound_id": 3261384, "pref_name": "N-(2-ETHYLHEXYL)-1-(PHENYLAZO)NAPHTHALEN-2-AMINE", "inchikey": "MQMJIQSDNNCBRS-UHFFFAOYSA-N", "inchi": "InChI=1/C24H29N3/c1-3-5-11-19(4-2)18-25-23-17-16-20-12-9-10-15-22(20)24(23)27-26-21-13-7-6-8-14-21/h6-10,12-17,19,25H,3-5,11,18H2,1-2H3", "smiles": "N(=NC1=C(C=CC=2C=CC=CC21)NCC(CC)CCCC)C=3C=CC=CC3"}, {"compound_id": 3447034, "pref_name": "ISOLINEAROL", "inchikey": "PVYLOHPFFJHABJ-VTQWAPMXSA-N", "inchi": "InChI=1S/C21H32O5/c1-12-9-20-10-14(12)4-5-15(20)19(3)7-6-17(23)21(25,11-26-13(2)22)16(19)8-18(20)24/h9,14-18,23-25H,4-8,10-11H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21+/m1/s1", "smiles": "CC(=O)OC[C@@]1(O)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C=C4C)[C@@H](O)C[C@H]12"}, {"compound_id": 3430263, "pref_name": "3-(BUTYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "PEBSSHOGFAFMQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11F3OS/c1-2-3-4-12-5-6(11)7(8,9)10/h2-5H2,1H3", "smiles": "CCCCSCC(=O)C(F)(F)F"}, {"compound_id": 3251775, "pref_name": "3,3,4,4-TETRAFLUORO-2-METHYLBUTAN-2-OL", "inchikey": "NCMPMCXQKBZXGI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8F4O/c1-4(2,10)5(8,9)3(6)7/h3,10H,1-2H3", "smiles": "FC(F)C(F)(F)C(O)(C)C"}, {"compound_id": 3234868, "pref_name": "(Z)-HEX-3-ENYL NICOTINATE", "inchikey": "LSLWGXIBZARONO-ARJAWSKDSA-N", "inchi": "InChI=1/C12H15NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h3-4,6-8,10H,2,5,9H2,1H3", "smiles": "O=C(OCCC=CCC)C=1C=NC=CC1"}, {"compound_id": 3452709, "pref_name": "1-(5'-CHLORO-4'-O-BETA-D-GLUCOPYRANOSYLOXY-2'-HYDROXYPHENYL)-3-FURYL-PROPANE-1,3-DIONE", "inchikey": "KQYBTNJZRFKNJG-UJWQCDCRSA-N", "inchi": "InChI=1S/C19H19ClO10/c20-9-4-8(10(22)5-12(24)13-2-1-3-28-13)11(23)6-14(9)29-19-18(27)17(26)16(25)15(7-21)30-19/h1-4,6,15-19,21,23,25-27H,5,7H2/t15-,16-,17+,18-,19-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2cc(O)c(cc2Cl)C(=O)CC(=O)c3occc3)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3206096, "pref_name": "3,5-DIHYDROXYBENZALDEHYDE", "inchikey": "HAQLHRYUDBKTJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H", "smiles": "Oc1cc(C=O)cc(O)c1"}, {"compound_id": 3247547, "pref_name": "1,4-DIBROMO-2-NITROBENZENE", "inchikey": "WRGKKASJBOREMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Br2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H", "smiles": "[O-][N+](=O)c1c(Br)ccc(Br)c1"}, {"compound_id": 3442790, "pref_name": "4,5,6-TRIBROMO-7-O-{[4-(2-PYRIDYL)PIPERAZIN-1-YL]-2-HYDROXYPROPYL}-2,3-DIHYDRO-2,2-DIMETHYLBENZOFURAN", "inchikey": "MFBAYXZJCOZHAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24Br3N3O3/c1-21(2)11-13-16(22)17(23)18(24)20(19(13)30-21)29-12-15(28)27-9-7-26(8-10-27)14-5-3-4-6-25-14/h3-6,15,28H,7-12H2,1-2H3", "smiles": "CC1(C)Cc2c(Br)c(Br)c(Br)c(OCC(O)N3CCN(CC3)c4ccccn4)c2O1"}, {"compound_id": 3257973, "pref_name": "TRIMETHYLOLETHANE TRINITRATE", "inchikey": "IPPYBNCEPZCLNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3O9/c1-5(2-15-6(9)10,3-16-7(11)12)4-17-8(13)14/h2-4H2,1H3", "smiles": "CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]"}, {"compound_id": 3195120, "pref_name": "5,6-DIMETHOXY-1-INDANONE", "inchikey": "IHMQOBPGHZFGLC-UHFFFAOYSA-N", "inchi": 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"pref_name": "(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-BUTAN-2-YL]-12'-{[(2R,4S,5S,6S)-5-{[(2R,4R,5S,6S)-4,5-DIMETHOXY-4,6-DIMETHYLOXAN-2-YL]OXY}-4-METHOXY-6-METHYLOXAN-2-YL]OXY}-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-5,6-DIHYDRO-3',7',19'-TRIOXASPIRO[PYRAN-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONE", "inchikey": "LLHOTDPBEUPKHX-HKCXXJPBSA-N", "inchi": "InChI=1S/C50H76O14/c1-13-27(2)43-30(5)19-20-49(64-43)24-36-22-35(63-49)18-17-29(4)42(28(3)15-14-16-34-26-57-46-41(51)31(6)21-37(47(52)60-36)50(34,46)53)61-39-23-38(54-10)44(32(7)58-39)62-40-25-48(9,56-12)45(55-11)33(8)59-40/h14-17,19-21,27-28,30,32-33,35-46,51,53H,13,18,22-26H2,1-12H3/b15-14+,29-17+,34-16+/t27-,28-,30-,32-,33-,35+,36-,37-,38-,39-,40+,41+,42-,43+,44-,45-,46+,48+,49+,50+/m0/s1", "smiles": 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"(R)-N2-TERT-BUTYL-6-CHLORO-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "BOSARZHNZXDMLK-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H20ClN5/c1-10(11-8-6-5-7-9-11)17-13-18-12(16)19-14(20-13)21-15(2,3)4/h5-10H,1-4H3,(H2,17,18,19,20,21)/t10-/m1/s1", "smiles": "C[C@@H](Nc1nc(Cl)nc(NC(C)(C)C)n1)c2ccccc2"}, {"compound_id": 3228380, "pref_name": "BENZENAMINE, 3-ETHOXY-N,N-DIETHYL-4-NITROSO-", "inchikey": "ZGIPPORIRYMMLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O2/c1-4-14(5-2)10-7-8-11(13-15)12(9-10)16-6-3/h7-9H,4-6H2,1-3H3", "smiles": "CCOc1c(ccc(c1)N(CC)CC)N=O"}, {"compound_id": 3202428, "pref_name": "N,N-DIBENZYL-P-ANISIDINE", "inchikey": "CFNHDBSFANUKKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO/c1-23-21-14-12-20(13-15-21)22(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3", "smiles": "COc1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3449600, "pref_name": "D-DIHYDROACTINIDIOLIDE", "inchikey": "IMKHDCBNRDRUEB-LLVKDONJSA-N", "inchi": "InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1", "smiles": "CC1(C)CCC[C@@]2(C)OC(=O)C=C12"}, {"compound_id": 3450529, "pref_name": "4-(3-BROMO-4-FLUOROPHENYL)-6-FLUORO-1H-BENZO[D][1,2]OXAZINE", "inchikey": "MTXULIDBXBPVHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8BrF2NO/c15-12-5-8(2-4-13(12)17)14-11-6-10(16)3-1-9(11)7-19-18-14/h1-6H,7H2", "smiles": "Fc1ccc2CON=C(c3ccc(F)c(Br)c3)c2c1"}, {"compound_id": 3241403, "pref_name": "ETHYL 3,5-DICHLORO-4-METHOXYBENZOATE", "inchikey": "VKISJJBQCWTCFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Cl2O3/c1-3-15-10(13)6-4-7(11)9(14-2)8(12)5-6/h4-5H,3H2,1-2H3", "smiles": "CCOC(=O)c1cc(Cl)c(OC)c(Cl)c1"}, {"compound_id": 2318643, "pref_name": "ENDOXIFEN", "inchikey": "MHJBZVSGOZTKRH-IZHYLOQSSA-N", "inchi": "InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-", "smiles": "CC/C(=C(\\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1"}, {"compound_id": 3206377, "pref_name": "CP-471358", "inchikey": "VHHGUBHZBLPTKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23FN2O7S/c22-15-3-5-16(6-4-15)31-17-7-9-18(10-8-17)32(29,30)24(14-11-19(25)26)21(20(27)23-28)12-1-2-13-21/h3-10,28H,1-2,11-14H2,(H,23,27)(H,25,26)", "smiles": "C1CCC(C1)(C(=O)NO)N(CCC(=O)O)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)F"}, {"compound_id": 3238982, "pref_name": "6BETA-HYDROXYCORTISOL", "inchikey": "GNFTWPCIRXSCQF-UJXAPRPESA-N", "inchi": "InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1", "smiles": "CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O"}, {"compound_id": 3236858, "pref_name": "2-HEPTYL-4-METHYL-1,3-DIOXOLANE", "inchikey": "PTJICCHLTNPHDB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h10-11H,3-9H2,1-2H3", "smiles": "O1CC(OC1CCCCCCC)C"}, {"compound_id": 3225741, "pref_name": "DISODIUM 7-HYDROXY-4-METHYLCOUMARINYL PHOSPHATE", "inchikey": "GTZNHJXSOQCRJA-UHFFFAOYSA-L", "inchi": "InChI=1/C10H9O7P.2Na/c1-5-7-3-2-6(11)4-8(7)16-10(12)9(5)17-18(13,14)15;;/h2-4,11H,1H3,(H2,13,14,15);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1OC=2C=C(O)C=CC2C(=C1OP(=O)([O-])[O-])C"}, {"compound_id": 3192867, "pref_name": "BIS(4-TERT-BUTYLPHENYL)IODANIUM NONAFLUOROBUTANE-1-SULFONATE", "inchikey": "DJBAOXYQCAKLPH-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H26I/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6/h7-14H,1-6H3/q+1", "smiles": "[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C1=CC=C([I+]C2=CC=C(C=C2)C(C)(C)C)C=C1"}, {"compound_id": 3222120, "pref_name": "2-(2-METHOXYPHENYL)-1-{1-[(1-METHYLPIPERIDIN-2-YL)METHYL]-1H-INDOL-3-YL}ETHAN-1-ONE", "inchikey": "AJSBNWAHEDVQJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O2/c1-25-14-8-7-10-19(25)16-26-17-21(20-11-4-5-12-22(20)26)23(27)15-18-9-3-6-13-24(18)28-2/h3-6,9,11-13,17,19H,7-8,10,14-16H2,1-2H3", "smiles": 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{"compound_id": 3241518, "pref_name": "DI-SEC-BUTYL ADIPATE", "inchikey": "MIICPMNQUSMWGD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O4/c1-5-11(3)17-13(15)9-7-8-10-14(16)18-12(4)6-2/h11-12H,5-10H2,1-4H3", "smiles": "O=C(OC(C)CC)CCCCC(=O)OC(C)CC"}, {"compound_id": 3256969, "pref_name": "CALLOCYANINE", "inchikey": "DNLNTLLPAVLFLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O5/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19/h3-6,16H,1-2H3,(H,20,21)", "smiles": "CN(C)c1ccc2[nH]c3c(cc(=O)c(=O)c3oc2c1)C(O)=O"}, {"compound_id": 3254034, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENOL", "inchikey": "QIBGUXADVFUERT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c11-9-4-3-8-6-1-2-7(5-6)10(8)9/h6-11H,1-5H2", "smiles": "OC1CCC2C3CCC(C3)C12"}, {"compound_id": 3235804, "pref_name": "N6-D-GLUCONOYL-L-LYSINE", "inchikey": "FBVIZNUUKKOZQB-LOLPMWEVSA-N", "inchi": "InChI=1S/C12H24N2O8/c13-6(12(21)22)3-1-2-4-14-11(20)10(19)9(18)8(17)7(16)5-15/h6-10,15-19H,1-5,13H2,(H,14,20)(H,21,22)/t6-,7+,8+,9-,10+/m0/s1", "smiles": "N[C@@H](CCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O"}, {"compound_id": 3238666, "pref_name": "C.I. PIGMENT YELLOW 109", "inchikey": "WZSFTHVIIGGDOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H8Cl8N4O2/c1-5-6(32-20-8-10(22(36)34-20)14(26)18(30)16(28)12(8)24)3-2-4-7(5)33-21-9-11(23(37)35-21)15(27)19(31)17(29)13(9)25/h2-4H,1H3,(H,32,34,36)(H,33,35,37)", "smiles": "Cc1c(NC2=NC(=O)c3c2c(Cl)c(Cl)c(Cl)c3Cl)cccc1NC1=NC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl"}, {"compound_id": 3242766, "pref_name": "TETRASODIUM 5,5'-[IMINOBIS[(1-HYDROXY-3-SULPHONATO-6,2-NAPHTHYLENE)AZO(2,5-DIMETHOXY-4,1-PHENYLENE)AZO]]BIS(SALICYLATE)", "inchikey": "GXUZCVZJMVPLPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H39N9O18S2/c1-74-39-21-35(41(76-3)19-33(39)54-52-27-7-11-37(60)31(17-27)49(64)65)56-58-45-43(78(68,69)70)15-23-13-25(5-9-29(23)47(45)62)51-26-6-10-30-24(14-26)16-44(79(71,72)73)46(48(30)63)59-57-36-22-40(75-2)34(20-42(36)77-4)55-53-28-8-12-38(61)32(18-28)50(66)67/h5-22,51,60-63H,1-4H3,(H,64,65)(H,66,67)(H,68,69,70)(H,71,72,73)", "smiles": "[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2c(O)c3ccc(Nc4ccc5c(O)c(N=Nc6cc(OC)c(cc6OC)N=Nc7ccc(O)c(c7)C([O-])=O)c(cc5c4)[S]([O-])(=O)=O)cc3cc2[S]([O-])(=O)=O)c(OC)cc1N=Nc8ccc(O)c(c8)C([O-])=O"}, {"compound_id": 3457915, "pref_name": "4-(3-(BENZOFURAN-2-YL)-3-OXO-1-P-TOLYLPROPYLAMINO)BENZOIC ACID", "inchikey": "YPBUCNYHSHBNKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21NO4/c1-16-6-8-17(9-7-16)21(26-20-12-10-18(11-13-20)25(28)29)15-22(27)24-14-19-4-2-3-5-23(19)30-24/h2-14,21,26H,15H2,1H3,(H,28,29)", "smiles": "Cc1ccc(cc1)C(CC(=O)c2oc3ccccc3c2)Nc4ccc(cc4)C(=O)O"}, {"compound_id": 3436744, "pref_name": "HYPAPHORINE", "inchikey": "AOHCBEAZXHZMOR-ZDUSSCGKSA-N", "inchi": "InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1", "smiles": "C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]"}, {"compound_id": 3443809, "pref_name": "ETHYL(3-((R)-2-((R)-2-HYDROXY-2-(3-(THIOPHENE-2-SULFONAMIDO)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YLOXYSULFONYL)METHANOATE", "inchikey": "CMGAUMQGUMDUGO-VGSWGCGISA-N", "inchi": "InChI=1S/C26H29N3O8S3/c1-3-36-26(31)40(34,35)37-23-10-5-9-21-19(15-28-25(21)23)13-17(2)27-16-22(30)18-7-4-8-20(14-18)29-39(32,33)24-11-6-12-38-24/h4-12,14-15,17,22,27-30H,3,13,16H2,1-2H3/t17-,22+/m1/s1", "smiles": "CCOC(=O)S(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12"}, {"compound_id": 3207016, "pref_name": "1,2,3-PROPANETRIYL TRIS[12-(ACETOXY)OCTADECANOATE]", "inchikey": "FNOXLRARSOMOQK-UHFFFAOYSA-N", "inchi": "InChI=1/C63H116O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h57-60H,7-53H2,1-6H3", "smiles": "O=C(OC(CCCCCC)CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC(OC(=O)C)CCCCCC)COC(=O)CCCCCCCCCCC(OC(=O)C)CCCCCC)C"}, {"compound_id": 3203606, "pref_name": "1-BUTANESULFONAMIDE, 1,1,2,2,3,3,4,4,4-NONAFLUORO-N-METHYL-", "inchikey": "GFZPUWKGPNHWHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4F9NO2S/c1-15-18(16,17)5(13,14)3(8,9)2(6,7)4(10,11)12/h15H,1H3", "smiles": "CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3231546, "pref_name": "ORITAVANCIN", "inchikey": "VHFGEBVPHAGQPI-MYYQHNLBSA-N", "inchi": "InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66+,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1", "smiles": "CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]6C[C@](C)(N)[C@@H](O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@@H](NC7=O)C(O)=O)c3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O[C@H]%11C[C@](C)(NCc%12ccc(cc%12)c%13ccc(Cl)cc%13)[C@@H](O)[C@H](C)O%11)c(Cl)c2"}, {"compound_id": 3197749, "pref_name": "PROPANENITRILE, 3-(METHYLPHENYLAMINO)-", "inchikey": "IXXLKTZOCSRXEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2/c1-12(9-5-8-11)10-6-3-2-4-7-10/h2-4,6-7H,5,9H2,1H3", "smiles": "CN(CCC#N)c1ccccc1"}, {"compound_id": 3441893, "pref_name": "5-(4-ETHOXYBENZOYL)-6-HYDROXY-1-ISOPROPYL-2,3-DIHYDROPYRIDIN-4(1H)-ONE", "inchikey": "RQHRKDBBOZGERL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4/c1-4-22-13-7-5-12(6-8-13)16(20)15-14(19)9-10-18(11(2)3)17(15)21/h5-8,11,21H,4,9-10H2,1-3H3", "smiles": "CCOc1ccc(cc1)C(=O)C2=C(O)N(CCC2=O)C(C)C"}, {"compound_id": 3235837, "pref_name": "FONOFOS", "inchikey": "KVGLBTYUCJYMND-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3", "smiles": "CCOP(=S)(CC)Sc1ccccc1"}, {"compound_id": 3246554, "pref_name": "DIMETHYLTIN DICHLORIDE", "inchikey": "PKKGKUDPKRTKLJ-UHFFFAOYSA-L", "inchi": "InChI=1/2CH3.2ClH.Sn/h2*1H3;2*1H;/q;;;;+2/p-2/rC2H6Sn.2ClH/c1-3-2;;/h1-2H3;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].C[Sn+2]C"}, {"compound_id": 3454626, "pref_name": "4-METHYL-N-(3-PHENYL-2-PROPYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "VLOWMAFMBOLWHV-VHEBQXMUSA-N", "inchi": "InChI=1S/C18H19N3S/c1-3-13-21-17(15-7-5-4-6-8-15)20-18(22-21)19-16-11-9-14(2)10-12-16/h4-12H,3,13H2,1-2H3/b19-18+", "smiles": "CCCN1S\\C(=N\\c2ccc(C)cc2)\\N=C1c3ccccc3"}, {"compound_id": 3231793, "pref_name": "1,2,3,4,6,8,9-HEPTACHLORODIBENZOFURAN", "inchikey": "BADFHCOLISGRRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HCl7O/c13-2-1-3(14)11-4(6(2)15)5-7(16)8(17)9(18)10(19)12(5)20-11/h1H", "smiles": "ClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1"}, {"compound_id": 3444951, "pref_name": "4-((2-HYDROXYBENZYLIDINEAMINO-2-YL)METHYLENEAMINO)-1,2-DIHYDRO-2,3-DIMETHYL-1-PHENYLPYRAZOL-5-ONE", "inchikey": "DUFMMDXSTAJOPL-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H17N3O2/c1-13-17(19-12-14-8-6-7-11-16(14)22)18(23)21(20(13)2)15-9-4-3-5-10-15/h3-12,22H,1-2H3/b19-12+", "smiles": "CN1N(C(=O)C(=C1C)\\N=C\\c2ccccc2O)c3ccccc3"}, {"compound_id": 3261702, "pref_name": "4-OXO-4-(PHENYLAMINO)ISOCROTONIC ACID", "inchikey": "WHZLCOICKHIPRL-SREVYHEPSA-N", "inchi": "InChI=1/C10H9NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)", "smiles": "O=C(O)C=CC(=O)NC=1C=CC=CC1"}, {"compound_id": 3457970, "pref_name": "N-(5-(2-(5-(4-FLUOROBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "IFXBZXRDXNQIOT-POXWXXNJSA-N", "inchi": "InChI=1S/C29H22FN5O4S2/c1-17-24(41-28(31-17)32-25(36)19-10-14-22(39-2)15-11-19)26(37)33-34-29-35(21-6-4-3-5-7-21)27(38)23(40-29)16-18-8-12-20(30)13-9-18/h3-16H,1-2H3,(H,33,37)(H,31,32,36)/b23-16-,34-29-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/S\\C(=C/c4ccc(F)cc4)\\C(=O)N3c5ccccc5"}, {"compound_id": 3432257, "pref_name": "2-(4-FLUOROPHENYL)-1H-BENZIMIDAZOLE ", "inchikey": "FPWUSPPQEHBWHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9FN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16)", "smiles": "Fc1ccc(cc1)c2nc3ccccc3[nH]2"}, {"compound_id": 3205353, "pref_name": "4-(CHLOROSULPHONYL)BENZOYL CHLORIDE", "inchikey": "JYJUMAFOXPQPAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O3S/c8-7(10)5-1-3-6(4-2-5)13(9,11)12/h1-4H", "smiles": "ClC(=O)c1ccc(cc1)S(=O)(=O)Cl"}, {"compound_id": 3237002, "pref_name": "VITAMIN D2 3-GLUCURONIDE", "inchikey": "NLCXHIGBBJLZMX-HLQYQDSBSA-N", "inchi": "InChI=1S/C34H52O7/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-34(26,27)6)12-13-24-18-25(14-11-21(24)4)40-33-30(37)28(35)29(36)31(41-33)32(38)39/h9-10,12-13,19-20,22,25-31,33,35-37H,4,7-8,11,14-18H2,1-3,5-6H3,(H,38,39)/b10-9+,23-12+,24-13+/t20-,22+,25?,26+,27?,28-,29-,30+,31-,33+,34+/m0/s1", "smiles": "CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2/C(=C/C=C/3CC(CCC3=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)/CCC[C@]12C"}, {"compound_id": 3207132, "pref_name": "2,2,3-TRIBROMOBUTANE", "inchikey": "JDWNTZIECWWBAO-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7Br3/c1-3(5)4(2,6)7/h3H,1-2H3", "smiles": "BrC(C)C(Br)(Br)C"}, {"compound_id": 3200113, "pref_name": "DIETHYL [(TRIMETHYLSILYL)METHYL]MALONATE", "inchikey": "ZEOGFXACYDZIKN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O4Si/c1-6-14-10(12)9(8-16(3,4)5)11(13)15-7-2/h9H,6-8H2,1-5H3", "smiles": "O=C(OCC)C(C(=O)OCC)C[Si](C)(C)C"}, {"compound_id": 3256984, "pref_name": "D-LYSINE", "inchikey": "KDXKERNSBIXSRK-RXMQYKEDSA-N", "inchi": "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)", "smiles": "NCCCC[C@@H](N)C(=O)O"}, {"compound_id": 3210347, "pref_name": "BENZYL NONANOATE", "inchikey": "KVIQEJMWUXBBQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-16(17)18-14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3", "smiles": "CCCCCCCCC(=O)OCc1ccccc1"}, {"compound_id": 3254413, "pref_name": "(R*,R*)-S,S'-(2,3-DIACETOXYBUTANE-1,4-DIYL) BIS(THIOACETATE)", "inchikey": "ZAXMKKSKBGKALJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O6S2/c1-7(13)17-11(5-19-9(3)15)12(18-8(2)14)6-20-10(4)16/h11-12H,5-6H2,1-4H3", "smiles": "O=C(OC(CSC(=O)C)C(OC(=O)C)CSC(=O)C)C"}, {"compound_id": 3195995, "pref_name": "[MSER7]MC-RR", "inchikey": "KHCVWMNMBLYWTO-UCXDALDESA-N", "inchi": "InChI=1S/C49H77N13O13/c1-26(23-27(2)37(75-7)24-31-13-9-8-10-14-31)17-18-32-28(3)40(65)60-35(46(71)72)19-20-38(64)62(6)36(25-63)45(70)56-30(5)42(67)59-34(16-12-22-55-49(52)53)44(69)61-39(47(73)74)29(4)41(66)58-33(43(68)57-32)15-11-21-54-48(50)51/h8-10,13-14,17-18,23,27-30,32-37,39,63H,11-12,15-16,19-22,24-25H2,1-7H3,(H,56,70)(H,57,68)(H,58,66)(H,59,67)(H,60,65)(H,61,69)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,26-23+/t27-,28-,29-,30+,32-,33-,34-,35+,36-,37-,39+/m0/s1", "smiles": "O=C(N(C)[C@@H](CO)C(N[C@H](C)C1=O)=O)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3260794, "pref_name": "1,3,5-TRIAZINE-2,4-DIAMINE, 6,6'-(1,3-PHENYLENE)BIS-", "inchikey": "SVOFLTDQIZSKLN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12N10/c13-9-17-7(18-10(14)21-9)5-2-1-3-6(4-5)8-19-11(15)22-12(16)20-8/h1-4H,(H4,13,14,17,18,21)(H4,15,16,19,20,22)", "smiles": "N=1C(=NC(=NC1N)C=2C=CC=C(C2)C=3N=C(N=C(N3)N)N)N"}, {"compound_id": 3195511, "pref_name": "5,7-DICHLORO-2-(5,7-DICHLORO-1,3-DIHYDRO-3-OXO-2H-INDOL-2-YLIDENE)-1,2-DIHYDRO-3H-INDOL-3-ONE", "inchikey": "ZMTSIOINQVCKKT-UHFFFAOYSA-N", "inchi": "InChI=1/C16H6Cl4N2O2/c17-5-1-7-11(9(19)3-5)21-13(15(7)23)14-16(24)8-2-6(18)4-10(20)12(8)22-14/h1-4,21-22H", "smiles": "O=C1C=2C=C(Cl)C=C(Cl)C2NC1=C3NC=4C(Cl)=CC(Cl)=CC4C3=O"}, {"compound_id": 3198727, "pref_name": "METHYL 2-OXO-2H-PYRAN-3-CARBOXYLATE", "inchikey": "GJVZWOMUTYNUCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c1-10-6(8)5-3-2-4-11-7(5)9/h2-4H,1H3", "smiles": "COC(=O)c1cccoc1=O"}, {"compound_id": 3241934, "pref_name": "2,2',3,3',5-PENTACHLOROBIPHENYL", "inchikey": "SUBRHHYLRGOTHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-6-4-8(12(17)10(15)5-6)7-2-1-3-9(14)11(7)16/h1-5H", "smiles": "ClC1=CC(=C(Cl)C(Cl)=C1)C1=C(Cl)C(Cl)=CC=C1"}, {"compound_id": 3453397, "pref_name": "(S)-METHYL 2-CINNAMAMIDO-3-PHENYLPROPANOATE", "inchikey": "OKRWEGGCEZPSQB-UJGDBWEASA-N", "inchi": "InChI=1S/C19H19NO3/c1-23-19(22)17(14-16-10-6-3-7-11-16)20-18(21)13-12-15-8-4-2-5-9-15/h2-13,17H,14H2,1H3,(H,20,21)/b13-12+/t17-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccccc1)NC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3440313, "pref_name": "AMINOMETHYLENEBISPHOSPHONIC ACID", "inchikey": "FRCICXIVPRNPLM-UHFFFAOYSA-N", "inchi": "InChI=1S/CH7NO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,2H2,(H2,3,4,5)(H2,6,7,8)", "smiles": "NC(P(=O)(O)O)P(=O)(O)O"}, {"compound_id": 3439780, "pref_name": "4-ETHYL-1-[2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETYL]THIOSEMICARBAZIDE", "inchikey": "GWQPIWUDLCQZAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N5O2S/c1-3-11-10(18)13-12-8(16)6-15-9(17)5-4-7(2)14-15/h3-6H2,1-2H3,(H,12,16)(H2,11,13,18)", "smiles": "CCNC(=S)NNC(=O)CN1N=C(C)CCC1=O"}, {"compound_id": 3440163, "pref_name": "3-(4-METHOXYPHENYL)-5-(4-METHOXYPHENYL)AMINO-6-(4-METHOXYPHENYL)THIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "RUUMAKCXRRGRAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N4O4S2/c1-32-19-10-4-16(5-11-19)27-25-28-23-22(24(31)30(25)18-8-14-21(34-3)15-9-18)36-26(35)29(23)17-6-12-20(33-2)13-7-17/h4-15H,1-3H3,(H,27,28)", "smiles": "COc1ccc(NC2=NC3=C(SC(=S)N3c4ccc(OC)cc4)C(=O)N2c5ccc(OC)cc5)cc1"}, {"compound_id": 3232769, "pref_name": "2-CHLORO-4-NITROBENZYL ALCOHOL", "inchikey": "XHIXVZHYFBOAJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c8-7-3-6(9(11)12)2-1-5(7)4-10/h1-3,10H,4H2", "smiles": "OCc1ccc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3227655, "pref_name": "GAMMA-METHYLLEUCINE", "inchikey": "LPBSHGLDBQBSPI-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H15NO2/c1-7(2,3)4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1", "smiles": "CC(C)(C)C[C@H](N)C(=O)O"}, {"compound_id": 2127917, "pref_name": "PROCARBAZINE", "inchikey": "CPTBDICYNRMXFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)", "smiles": "CNNCc1ccc(C(=O)NC(C)C)cc1"}, {"compound_id": 3250375, "pref_name": "IDRALFIDINE", "inchikey": "DHKZAGYKTMZIJS-FOCLMDBBSA-N", "inchi": "InChI=1S/C12H18N4O/c1-9-3-4-10(7-12(9,2)17)8-15-16-11-13-5-6-14-11/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,13,14)/b16-15+", "smiles": "CC1C=CC(=CC1(C)O)/C=N/NC2=NCCN2"}, {"compound_id": 3230158, "pref_name": "CYCLOPROPYL 4-FLUOROPHENYL KETONE", "inchikey": "MHKHJIJXMVHRAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9FO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2", "smiles": "O=C(C1=CC=C(F)C=C1)C2CC2"}, {"compound_id": 3430994, "pref_name": "HARMAN-3-CARBOXYLIC ACID", "inchikey": "MFEZJNMQTQMDRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17)", "smiles": "Cc1nc(cc2c3ccccc3[nH]c12)C(=O)O"}, {"compound_id": 3232155, "pref_name": "PHOSPHONIC ACID, PROPYL-, DIMETHYL ESTER", "inchikey": "YWDFOLFVOVCBIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13O3P/c1-4-5-9(6,7-2)8-3/h4-5H2,1-3H3", "smiles": "CCCP(=O)(OC)OC"}, {"compound_id": 3216656, "pref_name": "[[4-[[2-(2-CYCLOHEXYLPHENOXY)ETHYL]ETHYLAMINO]-2-METHYLPHENYL]METHYLENE]MALONONITRILE", "inchikey": "FGBPLWBOJNYWTG-UHFFFAOYSA-N", "inchi": "InChI=1/C27H31N3O/c1-3-30(25-14-13-24(21(2)17-25)18-22(19-28)20-29)15-16-31-27-12-8-7-11-26(27)23-9-5-4-6-10-23/h7-8,11-14,17-18,23H,3-6,9-10,15-16H2,1-2H3", "smiles": "N#CC(C#N)=CC1=CC=C(C=C1C)N(CC)CCOC=2C=CC=CC2C3CCCCC3"}, {"compound_id": 3248675, "pref_name": "3-AMINO-9H-CARBAZOLE-9-PROPYLAMINE DIHYDROCHLORIDE", "inchikey": "VDNVDUMJYALSQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3/c16-10-9-15(17)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18/h1-8,15H,9-10,16-17H2", "smiles": "[H+].[H+].[Cl-].[Cl-].NCCC(N)n1c2ccccc2c3ccccc13"}, {"compound_id": 3212262, "pref_name": "RODORUBICIN\u00c2\u00a0", "inchikey": "JXVAMODRWBNUSF-KZQKBALLSA-N", "inchi": "InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20-,21-,22-,24-,25-,28-,29-,30-,31-,32-,33-,39+,44+,45+,46+,47-,48+/m0/s1", "smiles": "CC[C@]1(C[C@@H](c2c(c(c3c(c2O)C(=O)c4c(cccc4O)C3=O)O)[C@H]1O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@H]8[C@@H]([C@@H](O7)C)O[C@H]9[C@@H](O8)CC(=O)[C@@H](O9)C)N(C)C)O"}, {"compound_id": 3208274, "pref_name": "2-[2-[4-(DIETHYLAMINO)PHENYL]VINYL]-1-METHYLPYRIDINIUM IODIDE", "inchikey": "LQPGRVLBLXGDIX-UHFFFAOYSA-M", "inchi": "InChI=1/C18H23N2.HI/c1-4-20(5-2)18-13-10-16(11-14-18)9-12-17-8-6-7-15-19(17)3;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=C[N+](=C(C1)C=CC2=CC=C(C=C2)N(CC)CC)C"}, {"compound_id": 3209327, "pref_name": "2,3,5-TRIFLUOROTETRAHYDRO-4-(PENTAFLUOROETHYL)-2,3,4,5-TETRAKIS(TRIFLUOROMETHYL)FURAN", "inchikey": "ROKBKBIVJKPRAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10F20O/c11-2(7(19,20)21)1(6(16,17)18,3(12,13)8(22,23)24)4(14,9(25,26)27)31-5(2,15)10(28,29)30", "smiles": "O1C(F)(C(C(F)(C1(F)C(F)(F)F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3197394, "pref_name": "TRICYCLAMOL CHLORIDE", "inchikey": "PISKUTGWQHZKIK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H32NO.ClH/c1-21(15-8-9-16-21)17-14-20(22,18-10-4-2-5-11-18)19-12-6-3-7-13-19;/h2,4-5,10-11,19,22H,3,6-9,12-17H2,1H3;1H/q+1;", "smiles": "Cl.OC(C=1C=CC=CC1)(CC[N+]2(C)CCCC2)C3CCCCC3"}, {"compound_id": 3427102, "pref_name": "AMYLENE HYDRATE", "inchikey": "MSXVEPNJUHWQHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3", "smiles": "CCC(C)(C)O"}, {"compound_id": 3228594, "pref_name": "2-FLUORO-6-NITROPHENOL", "inchikey": "HIGRXCJEFUYRNW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4FNO3/c7-4-2-1-3-5(6(4)9)8(10)11/h1-3,9H", "smiles": "O=[N+]([O-])C=1C=CC=C(F)C1O"}, {"compound_id": 3447084, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(3-BROMOPHENYL)PROP-2-EN-1-ONE", "inchikey": "RGXUHCPGSPTGOL-CMDGGOBGSA-N", "inchi": "InChI=1S/C16H11BrN2O/c17-12-5-3-4-11(10-12)8-9-15(20)16-18-13-6-1-2-7-14(13)19-16/h1-10H,(H,18,19)/b9-8+", "smiles": "Brc1cccc(\\C=C\\C(=O)c2nc3ccccc3[nH]2)c1"}, {"compound_id": 3246496, "pref_name": "CHROMIUM OXIDE (CRO3)", "inchikey": "WGLPBDUCMAPZCE-UHFFFAOYSA-N", "inchi": "InChI=1S/Cr.3O", "smiles": "O=[Cr](=O)=O"}, {"compound_id": 2324901, "pref_name": "RODUCITABINE", "inchikey": "QLLGKCJUPWYJON-HLTSFMKQSA-N", "inchi": "InChI=1S/C10H12FN3O4/c11-6-4(3-15)8(16)9(17)7(6)14-2-1-5(12)13-10(14)18/h1-2,7-9,15-17H,3H2,(H2,12,13,18)/t7-,8-,9+/m1/s1", "smiles": "Nc1ccn([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)c(=O)n1"}, {"compound_id": 3245900, "pref_name": "BENZENESULFONIC ACID, 3-HYDRAZINO-", "inchikey": "ZDGHHRPKFCVOJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O3S/c7-8-5-2-1-3-6(4-5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)", "smiles": "NNc1cccc(c1)S(=O)(=O)O"}, {"compound_id": 3453795, "pref_name": "N'-(BENZYLOXY)-N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)FORMIMIDAMIDE(E)-N'-(BENZYLOXY)-N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)FORMIMIDAMIDE", "inchikey": "NUBSFUOSDLDYMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N2O/c1-2-6-15-16(18)9-14(10-17(15)19)20-12-21-22-11-13-7-4-3-5-8-13/h1,3-5,7-10,12H,6,11H2,(H,20,21)", "smiles": "Clc1cc(N\\C=N\\OCc2ccccc2)cc(Cl)c1CC#C"}, {"compound_id": 3238545, "pref_name": "(2S,3S,4S,5R)-6-[2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-4-OXOCHROMEN-3-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "VPQMCNFLPZDUNL-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O12/c22-8-2-3-9-12(6-8)31-17(7-1-4-10(23)11(24)5-7)18(13(9)25)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1cc(c(cc1c1c(c(=O)c2ccc(cc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O"}, {"compound_id": 3215503, "pref_name": "[L-SER7]MC-E(OME)E(OME)", "inchikey": "AMOBUNZQEUJLCJ-WBINVAHYSA-N", "inchi": "InChI=1S/C48H69N7O17/c1-25(22-26(2)36(70-6)23-30-12-10-9-11-13-30)14-15-31-27(3)41(60)54-34(47(66)67)16-19-37(57)50-35(24-56)46(65)49-29(5)43(62)53-33(18-21-39(59)72-8)45(64)55-40(48(68)69)28(4)42(61)52-32(44(63)51-31)17-20-38(58)71-7/h9-15,22,26-29,31-36,40,56H,16-21,23-24H2,1-8H3,(H,49,65)(H,50,57)(H,51,63)(H,52,61)(H,53,62)(H,54,60)(H,55,64)(H,66,67)(H,68,69)/b15-14+,25-22+/t26-,27-,28-,29+,31-,32-,33-,34+,35-,36-,40+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3230450, "pref_name": "MORPHOLINIUM SULPHAMATE", "inchikey": "PHUIJNUKWTUKLJ-UHFFFAOYSA-N", "smiles": "NS([O-])(=O)=O.C1COCC[NH2+]1"}, {"compound_id": 3225407, "pref_name": "METHYL PENTACHLOROSTEARATE", "inchikey": "KUTUTRAPYFSPRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33Cl5O2/c1-26-19(25)18(24)13-12-17(23)8-4-2-3-7-15(21)10-11-16(22)9-5-6-14-20/h15-18H,2-14H2,1H3/t15-,16+,17-,18+/m0/s1", "smiles": "COC(=O)C(Cl)CCC(Cl)CCCCCC(Cl)CCC(Cl)CCCCCl"}, {"compound_id": 3453577, "pref_name": "4-CHLORO-3-ETHYL-N-(4-ETHYLBENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "XKJWGRGOVABXRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3O/c1-4-11-6-8-12(9-7-11)10-18-16(21)15-14(17)13(5-2)19-20(15)3/h6-9H,4-5,10H2,1-3H3,(H,18,21)", "smiles": "CCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1"}, {"compound_id": 3206673, "pref_name": "MC-(H2)YR", "inchikey": "BYGCVEXGEJFNCQ-JPSVLHQASA-N", "inchi": "InChI=1S/C52H74N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-19,21,25,29-32,36-41,43,63H,6,12,15,20,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,36-,37-,38-,39+,40-,41-,43+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC3=CC[C@@H](O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3242122, "pref_name": "1,3,5-TRIAZIN-2(1H)-ONE, 4,6-DIAMINO-", "inchikey": "MASBWURJQFFLOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)", "smiles": "Nc1nc(=O)nc(N)[nH]1"}, {"compound_id": 3227625, "pref_name": "1,3,5-TRIAZINE, 2,4-DIMETHOXY-6-(1-PYRENYL)-", "inchikey": "FYGHRTSDRSCANY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O2/c1-25-20-22-19(23-21(24-20)26-2)16-11-9-14-7-6-12-4-3-5-13-8-10-15(16)18(14)17(12)13/h3-11H,1-2H3", "smiles": "COc1nc(nc(OC)n1)c1ccc2ccc3cccc4c3c2c1cc4"}, {"compound_id": 3434621, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(3-(4-METHOXYPHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "CFHQDTXVRZKWJT-FDYHWXHSSA-N", "inchi": "InChI=1S/C14H17N3O7Se/c1-23-8-2-4-9(5-3-8)25(21,22)14-15-7-17(16-14)13-12(20)11(19)10(6-18)24-13/h2-5,7,10-13,18-20H,6H2,1H3/t10-,11-,12-,13-/m1/s1", "smiles": "COc1ccc(cc1)[Se](=O)(=O)c2ncn(n2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O"}, {"compound_id": 3236867, "pref_name": "MC-LM", "inchikey": "KZWVAQXKWCQPOF-XREXUNHVSA-N", "inchi": "InChI=1S/C48H71N7O12S/c1-26(2)23-37-46(62)54-40(48(65)66)30(6)42(58)51-35(21-22-68-11)45(61)50-34(18-17-27(3)24-28(4)38(67-10)25-33-15-13-12-14-16-33)29(5)41(57)52-36(47(63)64)19-20-39(56)55(9)32(8)44(60)49-31(7)43(59)53-37/h12-18,24,26,28-31,34-38,40H,8,19-23,25H2,1-7,9-11H3,(H,49,60)(H,50,61)(H,51,58)(H,52,57)(H,53,59)(H,54,62)(H,63,64)(H,65,66)/b18-17+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCSC)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3440570, "pref_name": "3-ACETYLNEOSOLANIOL", "inchikey": "ZOMDMMUUDKUNJE-QHPKMWLUSA-N", "inchi": "InChI=1S/C22H30O9/c1-11-6-18-21(8-15(11)26,9-27-12(2)23)20(5)17(30-14(4)25)7-16(29-13(3)24)19(31-18)22(20)10-28-22/h6,15-19,26H,7-10H2,1-5H3/t15-,16+,17+,18+,19+,20+,21+,22+/m0/s1", "smiles": "CC(=O)OC[C@]12C[C@H](O)C(=C[C@H]1O[C@@H]3[C@@H](C[C@@H](OC(=O)C)[C@@]2(C)[C@@]34CO4)OC(=O)C)C"}, {"compound_id": 3245861, "pref_name": "1-CHLORO-4-(4-CHLORO-1-PHENYL-1-BUTENYL)BENZENE", "inchikey": "BSZZVSUYBVLMIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14Cl2/c17-12-4-7-16(13-5-2-1-3-6-13)14-8-10-15(18)11-9-14/h1-3,5-11H,4,12H2", "smiles": "ClC1=CC=C(C=C1)C(=CCCCl)C=2C=CC=CC2"}, {"compound_id": 3457651, "pref_name": "5-(4-CHLOROPHENYL)-N-ETHYL-3-(PYRIDIN-2-YL)-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "OFJFOGJBRAWTNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN4S/c1-2-19-17(23)22-16(12-6-8-13(18)9-7-12)11-15(21-22)14-5-3-4-10-20-14/h3-10,16H,2,11H2,1H3,(H,19,23)", "smiles": "CCNC(=S)N1N=C(CC1c2ccc(Cl)cc2)c3ccccn3"}, {"compound_id": 3229858, "pref_name": "METHYL 4-FLUOROBENZOATE", "inchikey": "MSEBQGULDWDIRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3", "smiles": "COC(=O)c1ccc(F)cc1"}, {"compound_id": 2128005, "pref_name": "REBASTINIB", "inchikey": "WVXNSAVVKYZVOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)", "smiles": "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1"}, {"compound_id": 3254772, "pref_name": "[R-(Z,Z)]-(7-OLEOYL-4-OXIDO-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-18-ENYL)TRIMETHYLAMMONIUM 4-OXIDE", "inchikey": "SNKAWJBJQDLSFF-AOMFJDGTSA-O", "inchi": "InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m0/s1", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3223226, "pref_name": "2-HYDROXYBENZONITRILE", "inchikey": "CHZCERSEMVWNHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H", "smiles": "Oc1ccccc1C#N"}, {"compound_id": 3459718, "pref_name": "2-(METHYLAMINO)-N'-(PYRIDIN-4-YLMETHYLENE)NICOTINOHYDRAZIDE", "inchikey": "QBZWAIZIGVMXOO-RQZCQDPDSA-N", "inchi": "InChI=1S/C13H13N5O/c1-14-12-11(3-2-6-16-12)13(19)18-17-9-10-4-7-15-8-5-10/h2-9H,1H3,(H,14,16)(H,18,19)/b17-9+", "smiles": "CNc1ncccc1C(=O)N\\N=C\\c2ccncc2"}, {"compound_id": 3203318, "pref_name": "(Z)-2-METHYLOCT-3-EN-2-OL", "inchikey": "ACFQKNIZLQUKQA-FPLPWBNLSA-N", "inchi": "InChI=1/C9H18O/c1-4-5-6-7-8-9(2,3)10/h7-8,10H,4-6H2,1-3H3", "smiles": "OC(C=CCCCC)(C)C"}, {"compound_id": 3211855, "pref_name": "1-(2,3-DICHLOROALLYL)PYRIDINIUM CHLORIDE", "inchikey": "RFRQQNJDUQXAAS-PHZXCRFESA-M", "inchi": "InChI=1/C8H8Cl2N.ClH/c9-6-8(10)7-11-4-2-1-3-5-11;/h1-6H,7H2;1H/q+1;/p-1", "smiles": "[Cl-].ClC=C(Cl)C[N+]=1C=CC=CC1"}, {"compound_id": 3446282, "pref_name": "1-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZIN-2(4H)-YL)PHENYL)-3-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "BAQXDWDIYKMEIK-CXUHLZMHSA-N", "inchi": "InChI=1S/C26H20N4O5S/c1-17-26-25(22-5-3-4-6-24(22)36(34,35)28(26)2)27-29(17)20-14-10-19(11-15-20)23(31)16-9-18-7-12-21(13-8-18)30(32)33/h3-16H,1-2H3/b16-9+", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)C(=O)\\C=C\\c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3261864, "pref_name": "A-HYDROXYTHYMIDINE", "inchikey": "IPAVKOYJGUMINP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2,6-8,13-15H,1,3-4H2,(H,11,16,17)", "smiles": "O=C1NC(=O)N(C=C1CO)C2OC(CO)C(O)C2"}, {"compound_id": 3214536, "pref_name": "SODIUM PENTACHLOROPHENATE", "inchikey": "HCJLVWUMMKIQIM-UHFFFAOYSA-M", "inchi": "InChI=1S/C6HCl5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1", "smiles": "[Na+].[O-]C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl"}, {"compound_id": 3445880, "pref_name": "4-(P-TOLYLAZO)-1,7-BIS-(4-HYDROXY-3-METHOXY-PHENYL)-HEPTA-1,6-DIENE-3,5-DIONE", "inchikey": "ABGKYRONPCSZHD-VOMDNODZSA-N", "inchi": "InChI=1S/C28H26N2O6/c1-18-4-10-21(11-5-18)29-30-28(24(33)14-8-19-6-12-22(31)26(16-19)35-2)25(34)15-9-20-7-13-23(32)27(17-20)36-3/h4-17,29,31-32H,1-3H3/b14-8+,15-9+", "smiles": "COc1cc(\\C=C\\C(=O)C(=NNc2ccc(C)cc2)C(=O)\\C=C\\c3ccc(O)c(OC)c3)ccc1O"}, {"compound_id": 3437441, "pref_name": "2-(4-METHYLPHENYL)-4(5)-PHENYLIMIDAZOLE", "inchikey": "GCZYAOLZXWQZTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2/c1-12-7-9-14(10-8-12)16-17-11-15(18-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)", "smiles": "Cc1ccc(cc1)c2nc(c[nH]2)c3ccccc3"}, {"compound_id": 3237373, "pref_name": "2-(TRIMETHOXYSILYL)ETHANETHIOL", "inchikey": "LOSLJXKHQKRRFN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H14O3SSi/c1-6-10(7-2,8-3)5-4-9/h9H,4-5H2,1-3H3", "smiles": "SCC[Si](OC)(OC)OC"}, {"compound_id": 3241753, "pref_name": "C15 ALCOHOL, 5 EO, 6 PO", "inchikey": "UQIDWSFDDCVTBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H88O12/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-49-32-38(2)51-34-40(4)53-36-42(6)55-37-43(7)54-35-41(5)52-33-39(3)50-31-30-48-29-28-47-27-26-46-25-24-45-23-21-44/h38-44H,8-37H2,1-7H3", "smiles": "CCCCCCCCCCCCCCCOCC(C)OCC(C)OCC(OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCO)C"}, {"compound_id": 3236344, "pref_name": "ALPHA,2-DICHLORO-4-NITROTOLUENE", "inchikey": "OFZJESMXFWZEAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4H2", "smiles": "[O-][N+](=O)c1cc(Cl)c(CCl)cc1"}, {"compound_id": 3233461, "pref_name": "AMMONIUM 2-[2-[2-[2-(NONYLPHENOXY)ETHOXY]ETHOXY]ETHOXY]ETHYL SULPHATE", "inchikey": "UQUJKVCCSZABMY-UHFFFAOYSA-N", "inchi": "InChI=1/C23H40O8S.H3N/c1-2-3-4-5-6-7-8-11-22-12-9-10-13-23(22)30-20-18-28-16-14-27-15-17-29-19-21-31-32(24,25)26;/h9-10,12-13H,2-8,11,14-21H2,1H3,(H,24,25,26);1H3", "smiles": "O=S(=O)([O-])OCCOCCOCCOCCOC=1C=CC=CC1CCCCCCCCC.[NH4+]"}, {"compound_id": 3236582, "pref_name": "BOSCALID", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)", "smiles": "c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl"}, {"compound_id": 3451254, "pref_name": "1-PHENYL-4-HYDROXY-3-(HYDROXYMETHYL)-6,7-DIMETHOXYNAPHTHALENE-2-CARBOXYLIC ACID LACTONE", "inchikey": "KVSGKQFFPGWQDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O5/c1-23-15-8-12-13(9-16(15)24-2)19(21)14-10-25-20(22)18(14)17(12)11-6-4-3-5-7-11/h3-9,21H,10H2,1-2H3", "smiles": "COc1cc2c(O)c3COC(=O)c3c(c4ccccc4)c2cc1OC"}, {"compound_id": 3435635, "pref_name": "3-({[BIS-(2-METHOXY-ETHOXY)-PHOSPHORYL]-PHENYL-METHYL}-AMINO)-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID METHYL ESTER", "inchikey": "UFCPQFLSKIKDFA-FBMGVBCBSA-N", "inchi": "InChI=1S/C19H27N2O7PS/c1-24-10-12-27-29(23,28-13-11-25-2)17(15-8-6-5-7-9-15)21-18(30-4)16(14-20)19(22)26-3/h5-9,17,21H,10-13H2,1-4H3/b18-16+", "smiles": "COCCOP(=O)(OCCOC)C(N\\C(=C(\\C#N)/C(=O)OC)\\SC)c1ccccc1"}, {"compound_id": 3212179, "pref_name": "METHACRYLOYL FLUORIDE", "inchikey": "QPWDDANCLNNEQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5FO/c1-3(2)4(5)6/h1H2,2H3", "smiles": "CC(=C)C(=O)F"}, {"compound_id": 3198582, "pref_name": "2-ETHYLHEPTYL ISOBUTYRATE", "inchikey": "WTUQRNIKYKFKCP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O2/c1-5-7-8-9-12(6-2)10-15-13(14)11(3)4/h11-12H,5-10H2,1-4H3", "smiles": "O=C(OCC(CC)CCCCC)C(C)C"}, {"compound_id": 3203798, "pref_name": "METOPIMAZINE", "inchikey": "BQDBKDMTIJBJLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)", "smiles": "CS(=O)(=O)c1ccc2Sc3ccccc3N(CCCN3CCC(CC3)C(O)=N)c2c1"}, {"compound_id": 3235081, "pref_name": "CYCLOHEXENE", "inchikey": "HGCIXCUEYOPUTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2", "smiles": "C1CCC=CC1"}, {"compound_id": 3261907, "pref_name": "OT-7100 M5", "inchikey": "WMLBPFXDYDINND-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4/c1-2-3-4-8-7-9(11)14-10(13-8)5-6-12-14/h5-7H,2-4,11H2,1H3", "smiles": "CCCCc1cc(N)n2c(ccn2)n1"}, {"compound_id": 3436103, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-(3-NITROPHENYL)-1,4,6,7,8,9-HEXAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "CWDRVGKNJWGVJS-SFHVURJKSA-N", "inchi": "InChI=1S/C22H24N4O4/c1-3-30-22(27)17-12(2)24-21-19(20(23)15-9-4-5-10-16(15)25-21)18(17)13-7-6-8-14(11-13)26(28)29/h6-8,11,18H,3-5,9-10H2,1-2H3,(H3,23,24,25)/t18-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Nc2nc3CCCCc3c(N)c2[C@H]1c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3435704, "pref_name": "(S)-2-(3-(5H-DIBENZ[B,F]AZEPINE-5-YL)-3-OXOPROPYLAMINO)-3-(1H-IMIDAZOLE-4-YL)PROPANOIC ACID", "inchikey": "XYDSSFALEHQQBA-IBGZPJMESA-N", "inchi": "InChI=1S/C23H22N4O3/c28-22(11-12-25-19(23(29)30)13-18-14-24-15-26-18)27-20-7-3-1-5-16(20)9-10-17-6-2-4-8-21(17)27/h1-10,14-15,19,25H,11-13H2,(H,24,26)(H,29,30)/t19-/m0/s1", "smiles": "OC(=O)[C@H](Cc1c[nH]cn1)NCCC(=O)N2c3ccccc3C=Cc4ccccc24"}, {"compound_id": 3198533, "pref_name": "MEFENPYR-DIETHYL", "inchikey": "OPGCOAPTHCZZIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3", "smiles": "Clc1cc(Cl)c(cc1)N2/N=C(/C(=O)OCC)CC2(C(=O)OCC)C"}, {"compound_id": 3251857, "pref_name": "CIS-EPOXYSUCCINIC ACID", "inchikey": "DCEMCPAKSGRHCN-XIXRPRMCSA-N", "inchi": "InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2+", "smiles": "[O-]C(=O)[C@@H]1O[C@@H]1C([O-])=O;[K+].[K+].[O-]C(=O)[C@@H]1O[C@@H]1C([O-])=O"}, {"compound_id": 2323784, "pref_name": "CARBON DIOXIDE", "inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N", "inchi": "InChI=1S/CO2/c2-1-3", "smiles": "O=C=O"}, {"compound_id": 3245178, "pref_name": "A-CHLORO-P-FLUOROTOLUENE", "inchikey": "XBDXMDVEZLOGMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2", "smiles": "Fc1cccc(CCl)c1"}, {"compound_id": 3450448, "pref_name": "N'-(4-HYDROXY-3-METHOXYBENZYLIDENE)-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "WVZVCAOPGKKSFB-YVNNLAQVSA-N", "inchi": "InChI=1S/C20H16N4O3/c1-27-19-8-12(6-7-18(19)25)10-22-24-20(26)16-9-14-13-4-2-3-5-15(13)23-17(14)11-21-16/h2-11,23,25H,1H3,(H,24,26)/b22-10-", "smiles": "COc1cc(\\C=N/NC(=O)c2cc3c(cn2)[nH]c4ccccc34)ccc1O"}, {"compound_id": 3261476, "pref_name": "4-CYCLOHEXYL-O-XYLENE", "inchikey": "RIFYDCDZQDTMDB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20/c1-11-8-9-14(10-12(11)2)13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3", "smiles": "C=1C=C(C(=CC1C2CCCCC2)C)C"}, {"compound_id": 3216054, "pref_name": "OCTYL TIN", "inchikey": "ZMHZSHHZIKJFIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17.Sn/c1-3-5-7-8-6-4-2;/h1,3-8H2,2H3;", "smiles": "CCCCCCCC[Sn]"}, {"compound_id": 3445551, "pref_name": "RORIDIN P", "inchikey": "LIZTVRFBEXUQHG-IWOOSZCQSA-N", "inchi": "InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-20(3)21(30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14+/t20-,21-,22-,23-,24-,27-,28?,29+/m1/s1", "smiles": "C[C@H]1OCC\\C(=C\\C(=O)OCC23CCC(=C[C@H]2O[C@@H]4C[C@@H](OC(=O)\\C=C/C=C/[C@H]1O)[C@@]3(C)[C@]45CO5)C)\\C"}, {"compound_id": 3196252, "pref_name": "N-BENZYLADENINE", "inchikey": "NWBJYWHLCVSVIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)", "smiles": "C(Nc1ncnc2nc[nH]c12)c1ccccc1"}, {"compound_id": 3242046, "pref_name": "DIBENZOCYCLOHEPTADIENE", "inchikey": "PJQCANLCUDUPRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-8H,9-11H2", "smiles": "C1Cc2c(Cc3ccccc13)cccc2"}, {"compound_id": 3235839, "pref_name": "ETHYLMETHYLDI(OCTADECYL)AMMONIUM ETHYL SULPHATE", "inchikey": "ZTFPMLHJBJMKPX-UHFFFAOYSA-M", "inchi": "InChI=1/C39H82N.C2H6O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(4,7-3)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-2-6-7(3,4)5/h5-39H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1", "smiles": "O=S(=O)([O-])OCC.CCCCCCCCCCCCCCCCCC[N+](C)(CC)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3253495, "pref_name": "TETRAHYDROBIOPTERIN", "inchikey": "USIBTLTXHZFDFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-6,12,15-16H,2H2,1H3,(H3,10,11,13,14,17)", "smiles": "CC(O)C(O)C1CNC2=C(N1)C(=O)N=C(N)N2"}, {"compound_id": 3243282, "pref_name": "4-[2-(1H-INDOL-3-YL)VINYL]-1-METHYLPYRIDINIUM CHLORIDE", "inchikey": "CZWNQQJOJRLUSS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14N2.ClH/c1-18-10-8-13(9-11-18)6-7-14-12-17-16-5-3-2-4-15(14)16;/h2-12H,1H3;1H", "smiles": "[Cl-].C=1C=CC=2C(C=CC3=CC=[N+](C=C3)C)=CNC2C1"}, {"compound_id": 3446133, "pref_name": "N-[5-(4-TRICHLOROMETHYL-PHENYL SULFANYL)-[1,3,4]THIADIAZOL-2YL]-BENZAMIDE", "inchikey": "XUAXNODAWDDERZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl3N3OS2/c17-16(18,19)11-6-8-12(9-7-11)24-15-22-21-14(25-15)20-13(23)10-4-2-1-3-5-10/h1-9H,(H,20,21,23)", "smiles": "ClC(Cl)(Cl)c1ccc(Sc2nnc(NC(=O)c3ccccc3)s2)cc1"}, {"compound_id": 3197306, "pref_name": "2-METHYL-1-(M-TOLYL)PIPERAZINE", "inchikey": "QDMCWIHRLTVLIY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N2/c1-10-4-3-5-12(8-10)14-7-6-13-9-11(14)2/h3-5,8,11,13H,6-7,9H2,1-2H3", "smiles": "C=1C=C(C=C(C1)C)N2CCNCC2C"}, {"compound_id": 3213457, "pref_name": "(Z,Z)-DI-9-OCTADECENYL PHOSPHONATE", "inchikey": "FLAJFZXTYPQIBY-UHFFFAOYSA-N", "inchi": "InChI=1/C36H71O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40(37)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3", "smiles": "OP(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3208786, "pref_name": "N-(N-((BENZYLOXY)CARBONYL)-L-ISOLEUCYL)-L-ISOLEUCINE", "inchikey": "QJJULDSUCQXEDB-OTRWWLKZSA-N", "inchi": "InChI=1S/C20H30N2O5/c1-5-13(3)16(18(23)21-17(19(24)25)14(4)6-2)22-20(26)27-12-15-10-8-7-9-11-15/h7-11,13-14,16-17H,5-6,12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/t13-,14-,16-,17-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)O"}, {"compound_id": 3201064, "pref_name": "METHYL [3-(TRIMETHOXYSILYL)PROPYL]CARBAMATE", "inchikey": "MVCSJYRFFFDKCX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19NO5Si/c1-11-8(10)9-6-5-7-15(12-2,13-3)14-4/h5-7H2,1-4H3,(H,9,10)", "smiles": "O=C(OC)NCCC[Si](OC)(OC)OC"}, {"compound_id": 3236810, "pref_name": "NIFLUMIC ACID TP 50 (NEG)", "inchikey": "PXVUTAUOUBCITN-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H5F3O3/c1-3(6(7,8)9)2-4(10)5(11)12/h1-2H2,(H,11,12)/p-1", "smiles": "[O-]C(=O)C(=O)CC(=C)C(F)(F)F"}, {"compound_id": 3249760, "pref_name": "P-NITROPHENYL 6-DEOXY-\u00df-L-GALACTOPYRANOSIDE", "inchikey": "YILIDCGSXCGACV-NFOQIUCISA-N", "inchi": "InChI=1/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3", "smiles": "C[C@@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O"}, {"compound_id": 3211569, "pref_name": "2-UNDECYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID", "inchikey": "DIDXGZDIJOYLCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-16-12-13(17-14)15(18)19/h12H,2-11H2,1H3,(H,16,17)(H,18,19)", "smiles": "CCCCCCCCCCCc1ncc([nH]1)C(=O)O"}, {"compound_id": 3225948, "pref_name": "VINZOLIDINE", "inchikey": "MMRCWWRFYLZGAE-JBJHZRFESA-N", "inchi": "InChI=1/C48H58ClN5O9/c1-7-44(59)24-29-25-47(42(57)61-6,37-31(14-19-52(26-29)27-44)30-12-9-10-13-34(30)50-37)33-22-32-35(23-36(33)60-5)51(4)39-46(32)16-20-53-18-11-15-45(8-2,38(46)53)40(62-28(3)55)48(39)41(56)54(21-17-49)43(58)63-48/h9-13,15,22-23,29,38-40,50,59H,7-8,14,16-21,24-27H2,1-6H3", "smiles": "O=C1OC2(C(=O)N1CCCl)C(OC(=O)C)C3(C=CCN4CCC5(C6=CC(=C(OC)C=C6N(C)C25)C7(C(=O)OC)C=8NC=9C=CC=CC9C8CCN%10CC(C7)CC(O)(C%10)CC)C43)CC"}, {"compound_id": 3444988, "pref_name": 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"[Na+].[Na+].O=[N+]([O-])C=1C=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC=4C=CC=CC4)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C1"}, {"compound_id": 3260684, "pref_name": "FROPENEM", "inchikey": "HGGAKXAHAYOLDJ-FHZUQPTBSA-N", "inchi": "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12"}, {"compound_id": 3198610, "pref_name": "(S)-2-AMINO-N-(2-NAPHTHYL)-3-PHENYLPROPIONAMIDE", "inchikey": "QUOLUWPVABJBKU-SFHVURJKSA-N", "inchi": "InChI=1/C19H18N2O/c20-18(12-14-6-2-1-3-7-14)19(22)21-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18H,12,20H2,(H,21,22)", "smiles": "O=C(NC=1C=CC=2C=CC=CC2C1)C(N)CC=3C=CC=CC3"}, {"compound_id": 3260901, "pref_name": "2-(PROP-2-EN-1-YL)-1,2,3,4,5,6,11,11A-OCTAHYDRO-10H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCIN-10-ONE (ALBINE)", "inchikey": "QJVOZXGJOGJKPT-FMKGYKFTSA-N", "inchi": "InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/m1/s1", "smiles": "C=CC[C@@H]1[C@@H]2C[C@H](CN1)CN3[C@@H]2CC(=O)C=C3"}, {"compound_id": 3225138, "pref_name": "PHENOL, 4-(1,1-DIMETHYLETHYL)-2,5-DIMETHYL-", "inchikey": "ZSPDNAYHQYQUPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-8-7-11(13)9(2)6-10(8)12(3,4)5/h6-7,13H,1-5H3", "smiles": "Cc1cc(O)c(C)cc1C(C)(C)C"}, {"compound_id": 3248848, "pref_name": "3-(3-FLUORO-4-METHOXYBENZOYL)PROPIONIC ACID", "inchikey": "SNRFVYKMDZSFED-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11FO4/c1-16-10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6H,3,5H2,1H3,(H,14,15)", "smiles": "O=C(O)CCC(=O)C1=CC=C(OC)C(F)=C1"}, {"compound_id": 3259103, "pref_name": "4'METHOXY-2-METHYLCINNAMALDEHYDE", "inchikey": "BNBBFUJNMYQYLA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-8H,1-2H3", "smiles": "O=CC(=CC1=CC=C(OC)C=C1)C"}, {"compound_id": 3200237, "pref_name": "3-BUTEN-2-ONE, 3-METHYL-4-(3,5,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)-", "inchikey": "UBAUJRANUAYEKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-9-6-10(2)12(4)14(7-9)8-11(3)13(5)15/h6,8,10,12,14H,7H2,1-5H3", "smiles": "CC1C=C(C)CC(C=C(/C)C(C)=O)C1C"}, {"compound_id": 3458664, "pref_name": "2-ETHOXYMETHYL-3-HYDROXY-1-METHOXYANTHRAQUINONE", "inchikey": "HQMWVIOONIEKGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O5/c1-3-23-9-13-14(19)8-12-15(18(13)22-2)17(21)11-7-5-4-6-10(11)16(12)20/h4-8,19H,3,9H2,1-2H3", "smiles": "CCOCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1OC"}, {"compound_id": 3445359, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 2,3-DIFLUOROBENZOATE", "inchikey": "UXBGNFFUCZCVPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F2NO4/c18-13-7-3-6-12(14(13)19)17(23)24-9-8-20-15(21)10-4-1-2-5-11(10)16(20)22/h1-7H,8-9H2", "smiles": "Fc1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1F"}, {"compound_id": 2319432, "pref_name": "BGT-226", "inchikey": "BMMXYEBLEBULND-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3", "smiles": "COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1"}, {"compound_id": 3204505, "pref_name": "(2,7-DINITRO-9H-FLUOREN-9-YLIDENE)MALONONITRILE", "inchikey": "DBOFUBZQRADHSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H6N4O4/c17-7-9(8-18)16-14-5-10(19(21)22)1-3-12(14)13-4-2-11(20(23)24)6-15(13)16/h1-6H", "smiles": "[O-][N+](=O)c1cc2c(cc1)c1ccc(cc1C2=C(C#N)C#N)[N+](=O)[O-]"}, {"compound_id": 3448745, "pref_name": "(Z)-(4-CHLOROPHENYL)(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "ZSQVGRFMGANLSS-OOAXWGSJSA-N", "inchi": "InChI=1S/C21H16ClF3N2O2/c1-28-27-20(14-6-9-17(22)10-7-14)18-5-3-2-4-15(18)13-29-19-11-8-16(12-26-19)21(23,24)25/h2-12H,13H2,1H3/b27-20-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2COc3ccc(cn3)C(F)(F)F"}, {"compound_id": 3250825, "pref_name": "PIGMENT RED 63:3", "inchikey": "KCULLWGBLMYERH-UHFFFAOYSA-L", "inchi": "InChI=1S/C21H14N2O6S.Sr/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29;/h1-11,24H,(H,25,26)(H,27,28,29);/q;+2/p-2", "smiles": "[Sr++].OC1=C(N=NC2=C(C3=C(C=CC=C3)C=C2)S([O-])(=O)=O)C2=C(C=CC=C2)C=C1C([O-])=O"}, {"compound_id": 3247863, "pref_name": "CARFECILLIN", "inchikey": "NZDASSHFKWDBBU-KVMCETHSSA-N", "inchi": "InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccccc3)C(=O)Oc4ccccc4)C(=O)O)C"}, {"compound_id": 3450023, "pref_name": "N-4-[(2-BENZOYL)-2'-CHLOROACETANILIDE]-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "ZWLLBKWKFFNXMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClN2O4S/c23-17-3-1-2-4-18(17)25-21(29)12-19(27)13-5-7-14(8-6-13)24-22(30)16-10-9-15(26)11-20(16)28/h1-11,26,28H,12H2,(H,24,30)(H,25,29)", "smiles": "Oc1ccc(C(=S)Nc2ccc(cc2)C(=O)CC(=O)Nc3ccccc3Cl)c(O)c1"}, {"compound_id": 3262041, "pref_name": "METHYL 3-CHLORO-4-HYDROXYPHENYLACETATE", "inchikey": "ACBFEXJHCINJDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO3/c1-13-9(12)5-6-2-3-8(11)7(10)4-6/h2-4,11H,5H2,1H3", "smiles": "COC(=O)Cc1ccc(O)c(Cl)c1"}, {"compound_id": 3255666, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[3-HYDROXY-4-OXO-2-(3,4,5-TRIMETHOXYPHENYL)CHROMEN-7-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "YYBBCDHBDWPAKT-ZTCBVEBZSA-N", "inchi": "InChI=1S/C24H24O13/c1-32-13-6-9(7-14(33-2)21(13)34-3)20-17(27)15(25)11-5-4-10(8-12(11)36-20)35-24-19(29)16(26)18(28)22(37-24)23(30)31/h4-8,16,18-19,22,24,26-29H,1-3H3,(H,30,31)/t16-,18-,19+,22-,24?/m0/s1", "smiles": "COc1cc(cc(c1OC)OC)c1c(c(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3450034, "pref_name": "N-(2,4-DIHYDROXYTHIOBENZOYL)-4-METHOXYBENZYL CARBAZATE", "inchikey": "ZEKLFLWTSUHKMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O5S/c1-22-12-5-2-10(3-6-12)9-23-16(21)18-17-15(24)13-7-4-11(19)8-14(13)20/h2-8,19-20H,9H2,1H3,(H,17,24)(H,18,21)", "smiles": "COc1ccc(COC(=O)NNC(=S)c2ccc(O)cc2O)cc1"}, {"compound_id": 3262298, "pref_name": "3-ALLYL-6-METHOXYPHENOL", "inchikey": "NPBVQXIMTZKSBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3,5-7,11H,1,4H2,2H3", "smiles": "COc1ccc(CC=C)cc1O"}, {"compound_id": 3207464, "pref_name": "1-ETHYL-2-[[3-(3-SULPHONATOBUTYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]QUINOLINIUM", "inchikey": "PLTCHVJRCUWJNU-UHFFFAOYSA-N", "inchi": "InChI=1/C23H24N2O3S2/c1-3-24-19(13-12-18-8-4-5-9-20(18)24)16-23-25(15-14-17(2)30(26,27)28)21-10-6-7-11-22(21)29-23/h4-13,16-17H,3,14-15H2,1-2H3", "smiles": "O=S(=O)([O-])C(C)CCN1C(SC=2C=CC=CC21)=CC=3C=CC=4C=CC=CC4[N+]3CC"}, {"compound_id": 3441739, "pref_name": "1-(4-CHLORO-3-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)PHENYL)-3-(4-CHLOROPHENYL)UREA", "inchikey": "UCXXRAXTHSZVSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl2F2N5O2/c1-9-24-26(17(28)25(9)15(20)21)14-8-12(6-7-13(14)19)23-16(27)22-11-4-2-10(18)3-5-11/h2-8,15H,1H3,(H2,22,23,27)", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2Cl"}, {"compound_id": 3206709, "pref_name": "TRIMETHOXY(METHYL)SILANE", "inchikey": "BFXIKLCIZHOAAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H12O3Si/c1-5-8(4,6-2)7-3/h1-4H3", "smiles": "O(C)[Si](OC)(OC)C"}, {"compound_id": 3247051, "pref_name": "1,3,5-TRIS(2,3-EPOXYPROPOXY)BENZENE", "inchikey": "BWDQITNIYSXSON-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18O6/c1-10(16-4-13-7-19-13)2-12(18-6-15-9-21-15)3-11(1)17-5-14-8-20-14/h1-3,13-15H,4-9H2", "smiles": "O(C=1C=C(OCC2OC2)C=C(OCC3OC3)C1)CC4OC4"}, {"compound_id": 2322050, "pref_name": "NALUZOTAN", "inchikey": "SPWZXWDPAWDKQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-14-26(15-17-27)13-6-5-12-24-31(29,30)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2-6,8-9,12-17,19H2,1H3,(H,25,28)", "smiles": "CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1"}, {"compound_id": 3447602, "pref_name": "1-(2,3-DIHYDRO-1H-PYRROL-1-YL)-2-METHYLDECANE-1,3-DIONE", "inchikey": "HMWIYUSLKIYYER-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h8,11,13H,3-7,9-10,12H2,1-2H3", "smiles": "CCCCCCCC(=O)C(C)C(=O)N1CCC=C1"}, {"compound_id": 3457325, "pref_name": "(E)-3-(6-METHYLBENZO[D]OXAZOL-2-YL)ACRYLIC ACID", "inchikey": "YXYSWKINELDVJX-SNAWJCMRSA-N", "inchi": "InChI=1S/C11H9NO3/c1-7-2-3-8-9(6-7)15-10(12-8)4-5-11(13)14/h2-6H,1H3,(H,13,14)/b5-4+", "smiles": "Cc1ccc2nc(oc2c1)\\C=C\\C(=O)O"}, {"compound_id": 3455985, "pref_name": "O-4-CHLORO-3-METHYLPHENYL DIMETHYLCARBAMOTHIOATE", "inchikey": "WLRGHPLWXHMSLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNOS/c1-7-6-8(4-5-9(7)11)13-10(14)12(2)3/h4-6H,1-3H3", "smiles": "CN(C)C(=S)Oc1ccc(Cl)c(C)c1"}, {"compound_id": 3441455, "pref_name": "METHYL 1-(5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)-BETA-CARBOLINE-3-CARBOXYLATE", "inchikey": "RSJBBYJNCNCAQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17ClN4O2/c1-13-19(22(24)28(27-13)14-8-4-3-5-9-14)21-20-16(12-18(26-21)23(29)30-2)15-10-6-7-11-17(15)25-20/h3-12,25H,1-2H3", "smiles": "COC(=O)c1cc2c3ccccc3[nH]c2c(n1)c4c(C)nn(c4Cl)c5ccccc5"}, {"compound_id": 3437448, "pref_name": "3-NAPHTHALEN-1-YL-5-(4-NITRO-PHENYL)-4,5-DIHYDRO-1HPYRAZOLE", "inchikey": "LZBDVYRTWJVQAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O2/c23-22(24)15-10-8-14(9-11-15)18-12-19(21-20-18)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,18,20H,12H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2CC(=NN2)c3cccc4ccccc34"}, {"compound_id": 2124977, "pref_name": "PHENYTOIN SODIUM", "inchikey": "FJPYVLNWWICYDW-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H12N2O2.Na/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10H,(H2,16,17,18,19);/q;+1/p-1", "smiles": "O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+]"}, {"compound_id": 3457206, "pref_name": "(S)-METHYL 2-(3-(2,4-DICHLOROPHENYL)ACRYLAMIDO)-4-METHYLPENTANOATE", "inchikey": "ZRUJGTRYHMYESH-DYLGSBMWSA-N", "inchi": "InChI=1S/C16H19Cl2NO3/c1-10(2)8-14(16(21)22-3)19-15(20)7-5-11-4-6-12(17)9-13(11)18/h4-7,9-10,14H,8H2,1-3H3,(H,19,20)/b7-5+/t14-/m0/s1", "smiles": "COC(=O)[C@H](CC(C)C)NC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3450031, "pref_name": "5-(BENZYLOXY)-1-(2,4-DIHYDROXYPHENYLCARBONOTHIOYL)-1H-INDOLE-3-CARBOXYLIC ACID", "inchikey": "YQZQBFZRZHPUEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17NO5S/c25-15-6-8-17(21(26)10-15)22(30)24-12-19(23(27)28)18-11-16(7-9-20(18)24)29-13-14-4-2-1-3-5-14/h1-12,25-26H,13H2,(H,27,28)", "smiles": "OC(=O)c1cn(C(=S)c2ccc(O)cc2O)c3ccc(OCc4ccccc4)cc13"}, {"compound_id": 2319210, "pref_name": "DIPIPANONE HYDROCHLORIDE", "inchikey": "DTXPDSQEMZRBBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO.ClH/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25;/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3;1H", "smiles": "CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1.Cl"}, {"compound_id": 3447184, "pref_name": "2-METHYL-4-(3-METHYLBENZYLAMINO)-6-TRIFLUOROMETHYL-1,3,5-TRIAZINE", "inchikey": "WUINKLYABSMYQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13F3N4/c1-8-4-3-5-10(6-8)7-17-12-19-9(2)18-11(20-12)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18,19,20)", "smiles": "Cc1cccc(CNc2nc(C)nc(n2)C(F)(F)F)c1"}, {"compound_id": 3236504, "pref_name": "PROPANAMIDE, N-(6-OXO-6H-ANTHRA[9,1-CD]ISOTHIAZOL-7-YL)-", "inchikey": "AMXYNQQEZKMKJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O2S/c1-2-13(20)18-11-7-3-5-9-14(11)17(21)10-6-4-8-12-15(10)16(9)19-22-12/h3-8H,2H2,1H3,(H,18,20)", "smiles": "CCC(=O)Nc1c2C(=O)c3c4c(snc4c2ccc1)ccc3"}, {"compound_id": 3231866, "pref_name": "2,2',2''-NITRILOTRISETHYL TRIACETATE", "inchikey": "DJYQGDNOPVHONN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H21NO6/c1-10(14)17-7-4-13(5-8-18-11(2)15)6-9-19-12(3)16/h4-9H2,1-3H3", "smiles": "O=C(OCCN(CCOC(=O)C)CCOC(=O)C)C"}, {"compound_id": 3226147, "pref_name": "1-CHLORO-4-((2-CHLOROETHYL)THIO)BENZENE", "inchikey": "PVPKFKCDIRXVLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2S/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2", "smiles": "ClCCSc1ccc(Cl)cc1"}, {"compound_id": 3199711, "pref_name": "2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)ACETYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE", "inchikey": "XWSVFUHSNIIXMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N6O3/c1-5-8-22-26-17(4)23-25(33)27-24(28-31(22)23)19-15-18(9-10-21(19)34-7-3)20(32)16-30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,27,28,33)", "smiles": "CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCN(CC4)CC)OCC)C"}, {"compound_id": 3448099, "pref_name": "2-(4-(TRIFLUOROMETHYL)-1H-INDOL-3-YL)ACETIC ACID", "inchikey": "UXRJBWIYZWRBBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F3NO2/c12-11(13,14)7-2-1-3-8-10(7)6(5-15-8)4-9(16)17/h1-3,5,15H,4H2,(H,16,17)", "smiles": "OC(=O)Cc1c[nH]c2cccc(c12)C(F)(F)F"}, {"compound_id": 3229614, "pref_name": "METHYL HYDROGEN HEPTANE-1,7-DIOATE", "inchikey": "YOLQOHRXBGFZED-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-12-8(11)6-4-2-3-5-7(9)10/h2-6H2,1H3,(H,9,10)", "smiles": "COC(=O)CCCCCC(=O)O"}, {"compound_id": 3219000, "pref_name": "5-AMINOINDAZOLE", "inchikey": "XBTOSRUBOXQWBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,8H2,(H,9,10)", "smiles": "Nc1cc2c([nH]nc2)cc1"}, {"compound_id": 3233071, "pref_name": "5,5,13,13-TETRADEHYDRO-4,5-DIHYDRO-4,8,10,15-TETRANITRO-7,11-METHENO-11H,13H-TETRAZOLO[1,5-C][1,7,3,5,2,6]DIOXADIAZADIPLUMBACYCLODODECINE", "inchikey": "HURPOIVZCDCEEE-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2N6O2/c8-7(9)4-1-2-5-6-3-1/h(H2,2,3,4,5,6)", "smiles": "[Pb++].[Pb++].[O-]c1c(cc(c([O-])c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O.[O-][N+](=O)[N-]c2n[n-]nn2"}, {"compound_id": 3261893, "pref_name": "BUTIDRINE", "inchikey": "GVNYSERWAKVROD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO/c1-3-12(2)17-11-16(18)15-9-8-13-6-4-5-7-14(13)10-15/h8-10,12,16-18H,3-7,11H2,1-2H3", "smiles": "CCC(C)NCC(O)c1ccc2CCCCc2c1"}, {"compound_id": 3441491, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(2,4-DICHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "MXJYKDNHTKUALV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl3N4O2S/c1-17(2,3)24-16(25)14(20)12(7-21-24)26-8-13-22-23-15(27-13)10-5-4-9(18)6-11(10)19/h4-7H,8H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2nnc(s2)c3ccc(Cl)cc3Cl"}, {"compound_id": 3202599, "pref_name": "2-DIOXOCYCLOHEXANEACETIC ACID", "inchikey": "MYSYQFMSWWNJHG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O4/c9-6-4-2-1-3-5(6)7(10)8(11)12/h5H,1-4H2,(H,11,12)", "smiles": "O=C(O)C(=O)C1C(=O)CCCC1"}, {"compound_id": 3219294, "pref_name": "ALPHA,ALPHA'-THIOBIS(2,6-DI-TERT-BUTYL-P-CRESOL)", "inchikey": "UDFARPRXWMDFQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H46O2S/c1-27(2,3)21-13-19(14-22(25(21)31)28(4,5)6)17-33-18-20-15-23(29(7,8)9)26(32)24(16-20)30(10,11)12/h13-16,31-32H,17-18H2,1-12H3", "smiles": "CC(C)(C)c1cc(CSCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C"}, {"compound_id": 3232686, "pref_name": "5-HYDROXYBARBITURIC ACID", "inchikey": "BVEWMNTVZPFPQI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1,7H,(H2,5,6,8,9,10)", "smiles": "O=C1NC(=O)C(O)C(=O)N1"}, {"compound_id": 3437616, "pref_name": "[5-2-OXO-2-(2-OXO-2H-CHROMEN-3-YL)ETHYLTHIO)-1,3,4-OXADIAZOL-2-YL)METHYL 2-(2(2,6-DICHLOROPHENYLAMINO}PHENYL]ACETATE", "inchikey": "OVEUIJPOZKKSKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H19Cl2N3O6S/c29-19-8-5-9-20(30)26(19)31-21-10-3-1-6-16(21)13-25(35)37-14-24-32-33-28(39-24)40-15-22(34)18-12-17-7-2-4-11-23(17)38-27(18)36/h1-12,31H,13-15H2", "smiles": "Clc1cccc(Cl)c1Nc2ccccc2CC(=O)OCc3oc(SCC(=O)C4=Cc5ccccc5OC4=O)nn3"}, {"compound_id": 2127437, "pref_name": "MOSAPRIDE", "inchikey": "YPELFRMCRYSPKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)", "smiles": "CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1"}, {"compound_id": 3206788, "pref_name": "BENZAMIDE, N-(3-AMINOPHENYL)-", "inchikey": "IRFCTHNJIWUUJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c14-11-7-4-8-12(9-11)15-13(16)10-5-2-1-3-6-10/h1-9H,14H2,(H,15,16)", "smiles": "Nc1cc(NC(=O)c2ccccc2)ccc1"}, {"compound_id": 3260643, "pref_name": "4-CHLORO-6-METHOXYINDOLE", "inchikey": "ROZQWTXWGPFHST-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClNO/c1-12-6-4-8(10)7-2-3-11-9(7)5-6/h2-5,11H,1H3", "smiles": "COc1cc(Cl)c2cc[nH]c2c1"}, {"compound_id": 3222780, "pref_name": "CONVICINE", "inchikey": "JJWYIMQKLTVAGZ-SYCVNHKBSA-N", "smiles": "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=O)NC2=O)N)O)O)O)O"}, {"compound_id": 2133030, "pref_name": "LITHIUM", "inchikey": "SIAPCJWMELPYOE-UHFFFAOYSA-N", "inchi": "InChI=1S/Li.H", "smiles": "[LiH]"}, {"compound_id": 3253125, "pref_name": "SPIRAEOSIDE", "inchikey": "OIUBYZLTFSLSBY-HMGRVEAOSA-N", "inchi": "InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2c(O)c(=O)c3c(o2)cc(O)cc3O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3236659, "pref_name": "BROMOMETHYL 2-NAPHTHYL KETONE", "inchikey": "YHXHHGDUANVQHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2", "smiles": "BrCC(=O)c1ccc2ccccc2c1"}, {"compound_id": 3236249, "pref_name": "POTASSIUM IODATE", "inchikey": "JLKDVMWYMMLWTI-UHFFFAOYSA-M", "inchi": "InChI=1/HIO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1", "smiles": "[K+].[O-]I(=O)=O"}, {"compound_id": 2324288, "pref_name": "OLORINAB", "inchikey": "ACSQLTBPYZSGBA-GMXVVIOVSA-N", "inchi": "InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1", "smiles": "CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21"}, {"compound_id": 3215110, "pref_name": "ISOOCTYL HYDROGEN GLUTARATE", "inchikey": "CTXSTFRGAWSIFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-11(2)7-4-3-5-10-17-13(16)9-6-8-12(14)15/h11H,3-10H2,1-2H3,(H,14,15)", "smiles": "CC(C)CCCCCOC(=O)CCCC(O)=O"}, {"compound_id": 3221685, "pref_name": "DIMETHENAMID OA", "inchikey": "HOYCASTVMCEOTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)", "smiles": "S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C"}, {"compound_id": 3456083, "pref_name": "(E)-2-(METHOXYIMINO)-2-(2-(3-METHOXYPHENOXY)PHENYL)-N-METHYLACETAMIDE", "inchikey": "DUCZMTFMSUFTFX-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H18N2O4/c1-18-17(20)16(19-22-3)14-9-4-5-10-15(14)23-13-8-6-7-12(11-13)21-2/h4-11H,1-3H3,(H,18,20)/b19-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2cccc(OC)c2"}, {"compound_id": 3254041, "pref_name": "2-(2-ETHOXYETHOXY)ETHAN(2H)OL", "inchikey": "XXJWXESWEXIICW-WHRKIXHSSA-N", "inchi": "InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3/i7D", "smiles": "[2H]OCCOCCOCC"}, {"compound_id": 3247182, "pref_name": "METHYL 4-((CHLOROCARBONYL)OXY)BENZOATE", "inchikey": "PPVBQEZMYRAXPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClO4/c1-13-8(11)6-2-4-7(5-3-6)14-9(10)12/h2-5H,1H3", "smiles": "COC(=O)c1ccc(OC(=O)Cl)cc1"}, {"compound_id": 3210040, "pref_name": "TRIISOPROPYLPHOSPHINE", "inchikey": "IGNTWNVBGLNYDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21P/c1-7(2)10(8(3)4)9(5)6/h7-9H,1-6H3", "smiles": "CC(C)P(C(C)C)C(C)C"}, {"compound_id": 3228680, "pref_name": "4-HYDROXYARIPIPRAZOLE", "inchikey": "YZIVLADPQQPFLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27Cl2N3O3/c24-22-19(6-7-20(29)23(22)25)28-12-10-27(11-13-28)9-1-2-14-31-17-5-3-16-4-8-21(30)26-18(16)15-17/h3,5-7,15,29H,1-2,4,8-14H2,(H,26,30)", "smiles": "C(CCOc1ccc2CCC(=Nc2c1)O)CN1CCN(CC1)c1ccc(c(c1Cl)Cl)O"}, {"compound_id": 3218509, "pref_name": "2H-NAPHTH[2,3-F]ISOINDOLE-2-PROPANOIC ACID, 4,11-DIAMINO-1,3,5,10-TETRAHYDRO-1,3,5,10-TETRAOXO-, BUTYL ESTER", "inchikey": "PUBJEJTZWACRIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O6/c1-2-3-10-32-13(27)8-9-26-22(30)16-17(23(26)31)19(25)15-14(18(16)24)20(28)11-6-4-5-7-12(11)21(15)29/h4-7H,2-3,8-10,24-25H2,1H3", "smiles": "CCCCOC(=O)CCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1ccccc1c3=O"}, {"compound_id": 3204068, "pref_name": "3,6,9,12-TETRAOXAHENICOSAN-1-OL", "inchikey": "DMVZACIDVMMVJF-UHFFFAOYSA-N", "smiles": "CCCCCCCCCOCCOCCOCCOCCO"}, {"compound_id": 3455747, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "UBPFWTIIJJUYHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23Cl2IN2O3S/c1-22(2,13-31-3)27-21(29)19-16(5-4-6-17(19)25)20(28)26-14-7-9-15(10-8-14)30-12-11-18(23)24/h4-11H,12-13H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2"}, {"compound_id": 2125150, "pref_name": "RIBOFLAVIN 5'-PHOSPHATE SODIUM", "inchikey": "LQVGUKOCMOKKJU-QPVGXXQTSA-M", "inchi": "InChI=1S/C17H21N4O9P.Na.2H2O/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;;;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);;2*1H2/q;+1;;/p-1/t11-,12+,14-;;;/m0.../s1", "smiles": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O)c2cc1C.O.O.[Na+]"}, {"compound_id": 3230798, "pref_name": "[(METHYLTHIO)METHYL]OXIRANE", "inchikey": "OSIXFNQHNPOVIA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8OS/c1-6-3-4-2-5-4/h4H,2-3H2,1H3", "smiles": "O1CC1CSC"}, {"compound_id": 3211969, "pref_name": "9H-CARBAZOLE, 9-(1-METHYLETHYL)-", "inchikey": "LSZJZNNASZFXKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N/c1-11(2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-11H,1-2H3", "smiles": "CC(C)n1c2ccccc2c2c1cccc2"}, {"compound_id": 3215825, "pref_name": "ICI D2138", "inchikey": "SLZBEPLWGGRZAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24FNO4/c1-25-21-5-3-16(11-17(21)4-6-22(25)26)15-29-20-13-18(12-19(24)14-20)23(27-2)7-9-28-10-8-23/h3-6,11-14H,7-10,15H2,1-2H3", "smiles": "COC1(CCOCC1)c2cc(F)cc(OCc3ccc4N(C)C(=O)C=Cc4c3)c2"}, {"compound_id": 3457922, "pref_name": "4-{[1-(4-METHYLPHENYL)-3-OXO-3-(2-OXO-2H-CHROMEN-3-YL)PROPYL]AMINO}BENZOIC ACID", "inchikey": "FDSWGBMYPMHYCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21NO5/c1-16-6-8-17(9-7-16)22(27-20-12-10-18(11-13-20)25(29)30)15-23(28)21-14-19-4-2-3-5-24(19)32-26(21)31/h2-14,22,27H,15H2,1H3,(H,29,30)", "smiles": "Cc1ccc(cc1)C(CC(=O)C2=Cc3ccccc3OC2=O)Nc4ccc(cc4)C(=O)O"}, {"compound_id": 3429947, "pref_name": "NORFLUOXETINE", "inchikey": "WIQRCHMSJFFONW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2", "smiles": "NCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2"}, {"compound_id": 2128235, "pref_name": "SODIUM LAURYL SULFATE", "inchikey": "DBMJMQXJHONAFJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1", "smiles": "CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]"}, {"compound_id": 3440060, "pref_name": "2-(4-ETHOXYPHENYLAMINO)-N'-(2-NITROBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "QYVLYYPKXQWMNO-YBFXNURJSA-N", "inchi": "InChI=1S/C17H18N4O4/c1-2-25-15-9-7-14(8-10-15)18-12-17(22)20-19-11-13-5-3-4-6-16(13)21(23)24/h3-11,18H,2,12H2,1H3,(H,20,22)/b19-11+", "smiles": "CCOc1ccc(NCC(=O)N\\N=C\\c2ccccc2[N+](=O)[O-])cc1"}, {"compound_id": 3205814, "pref_name": "BENZENEDIAZONIUM CHLORIDE", "inchikey": "CLRSZXHOSMKUIB-UHFFFAOYSA-M", "inchi": "InChI=1/C6H5N2.ClH/c7-8-6-4-2-1-3-5-6;/h1-5H;1H/q+1;/p-1", "smiles": "[Cl-].N#[N+]C=1C=CC=CC1"}, {"compound_id": 3445846, "pref_name": "1-(2-FLUOROPHENYL)-3-(NAPHTHA[1,2-D]THIAZOL-2-YL)UREA", "inchikey": "NHFGKPGNWKMZEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12FN3OS/c19-13-7-3-4-8-14(13)20-17(23)22-18-21-16-12-6-2-1-5-11(12)9-10-15(16)24-18/h1-10H,(H2,20,21,22,23)", "smiles": "Fc1ccccc1NC(=O)Nc2nc3c(ccc4ccccc34)s2"}, {"compound_id": 3235626, "pref_name": "2-IODOBENZYLIC ALCOHOL", "inchikey": "WZCXOBMFBKSSFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7IO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2", "smiles": "OCc1c(I)cccc1"}, {"compound_id": 2126090, "pref_name": "BUCINDOLOL HYDROCHLORIDE", "inchikey": "NCEAPFRHADKEHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O2.ClH/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23;/h3-10,13,18,24-26H,11,14-15H2,1-2H3;1H", "smiles": "CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N.Cl"}, {"compound_id": 3427529, "pref_name": "2'-HYDROXY-FLAVANONE", "inchikey": "KZKWCKFDCPVDFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2", "smiles": "Oc1ccccc1C2CC(=O)c3ccccc3O2"}, {"compound_id": 3457237, "pref_name": "(S)-METHYL 2-(3-(2,4-DICHLOROPHENYL)ACRYLAMIDO)-3-METHYLBUTANOATE", "inchikey": "ACQAJYXTXXWPDF-DYLGSBMWSA-N", "inchi": "InChI=1S/C15H17Cl2NO3/c1-9(2)14(15(20)21-3)18-13(19)7-5-10-4-6-11(16)8-12(10)17/h4-9,14H,1-3H3,(H,18,19)/b7-5+/t14-/m0/s1", "smiles": "COC(=O)[C@@H](NC(=O)\\C=C\\c1ccc(Cl)cc1Cl)C(C)C"}, {"compound_id": 3215959, "pref_name": "6-(DIMETHYLAMINO)-3-[4-(DIMETHYLAMINO)PHENYL]PHTHALIDE", "inchikey": "TYIHCISAZQHKHT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20N2O2/c1-19(2)13-7-5-12(6-8-13)17-15-10-9-14(20(3)4)11-16(15)18(21)22-17/h5-11,17H,1-4H3", "smiles": "O=C1OC(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C13)N(C)C"}, {"compound_id": 3197047, "pref_name": "4-OXO-4-[(TRIBUTYLSTANNYL)OXY]BUT-2-ENOIC ACID", "inchikey": "OWPROSQENMJLFR-UHFFFAOYSA-M", "inchi": "InChI=1/C4H4O4.3C4H9.Sn/c5-3(6)1-2-4(7)8;3*1-3-4-2;/h1-2H,(H,5,6)(H,7,8);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC16H30O4Sn/c1-4-7-12-21(13-8-5-2,14-9-6-3)20-16(19)11-10-15(17)18/h10-11H,4-9,12-14H2,1-3H3,(H,17,18)", "smiles": "O=C(O)C=CC(=O)O[Sn](CCCC)(CCCC)CCCC"}, {"compound_id": 3200729, "pref_name": ".BETA.-ALANINE, N-[4-[2-(2-CYANO-4-NITROPHENYL)DIAZENYL]PHENYL]-N-METHYL-, 2-(1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)ETHYL ESTER", "inchikey": "ARKZLYVKARRROA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22N6O6/c1-31(13-12-25(34)39-15-14-32-26(35)22-4-2-3-5-23(22)27(32)36)20-8-6-19(7-9-20)29-30-24-11-10-21(33(37)38)16-18(24)17-28/h2-11,16H,12-15H2,1H3", "smiles": "CN(CCC(=O)OCCN1C(=O)c2ccccc2C1=O)c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+]([O-])=O"}, {"compound_id": 3440121, "pref_name": "6-ETHYL-1,7,9-TRIPHENYL-8-OXA-1,2,4-TRIAZASPIRO[4.5]DECANE-3-THIONE", "inchikey": "MOWQIRPGSXVEAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N3OS/c1-2-22-24(20-14-8-4-9-15-20)30-23(19-12-6-3-7-13-19)18-26(22)27-25(31)28-29(26)21-16-10-5-11-17-21/h3-17,22-24H,2,18H2,1H3,(H2,27,28,31)", "smiles": "CCC1C(OC(CC12NC(=S)NN2c3ccccc3)c4ccccc4)c5ccccc5"}, {"compound_id": 3457981, "pref_name": "N-(5-(HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "IGAHZWNORAFOBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3S/c1-7-10(12(19)17-14)21-13(15-7)16-11(18)8-3-5-9(20-2)6-4-8/h3-6H,14H2,1-2H3,(H,17,19)(H,15,16,18)", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)NN"}, {"compound_id": 2324566, "pref_name": "ZB-716", "inchikey": "FIAYIYKWRBIBQG-GDWZZRAASA-N", "inchi": "InChI=1S/C32H48BF5O4S/c1-30-17-15-26-25-12-11-24(33(40)41)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-43(42)19-9-16-31(34,35)32(36,37)38/h11-12,21-22,26-29,39-41H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,43?/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O"}, {"compound_id": 2319667, "pref_name": "DOPEXAMINE HYDROCHLORIDE", "inchikey": "VPDULUNRSQWWJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N2O2.2ClH/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19;;/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2;2*1H", "smiles": "Cl.Cl.Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O"}, {"compound_id": 3432814, "pref_name": "(E)-6,7,8-TRIMETHOXYCINNAMATE ", "inchikey": "KLXHCGFNNUQTEY-AATRIKPKSA-N", "inchi": "InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+", "smiles": "COC(=O)\\C=C\\c1cc(OC)c(OC)c(OC)c1"}, {"compound_id": 3434362, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(FURAN-2-YL)-8-NITRO-5-(3-NITROPHENYL)-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "UAKSPHGOTKFZLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18ClN7O5/c26-20-7-6-16(12-29-20)13-30-8-9-31-23(17-3-1-4-18(11-17)32(34)35)25(14-27,15-28)21(19-5-2-10-38-19)22(24(30)31)33(36)37/h1-7,10-12,21,23H,8-9,13H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4cccc(c4)[N+](=O)[O-])C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3251374, "pref_name": "2-(3-PENTADECYLPHENOXY)ETHYL (4-((4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL)AMINO)PHENYL)CARBAMATE", "inchikey": "RLZCJKPEVBDVNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H49Cl3N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-29-17-15-18-33(25-29)49-23-24-50-39(48)44-32-21-19-31(20-22-32)43-36-28-37(47)46(45-36)38-34(41)26-30(40)27-35(38)42/h15,17-22,25-27H,2-14,16,23-24,28H2,1H3,(H,43,45)(H,44,48)", "smiles": "CCCCCCCCCCCCCCCc1cccc(OCCOC(=O)Nc2ccc(NC3=NN(C(=O)C3)c3c(Cl)cc(Cl)cc3Cl)cc2)c1"}, {"compound_id": 3210930, "pref_name": "ISODECYL ISOTRIDECYL PHTHALATE", "inchikey": "CJUZLEPRTLYUCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H52O4/c1-26(2)20-14-10-7-5-6-8-12-18-24-34-30(32)28-22-16-17-23-29(28)31(33)35-25-19-13-9-11-15-21-27(3)4/h16-17,22-23,26-27H,5-15,18-21,24-25H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C"}, {"compound_id": 3238963, "pref_name": "DIETHYL PHOSPHONO ACETIC ACID", "inchikey": "DVQMPWOLBFKUMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)", "smiles": "CCOP(=O)(CC(O)=O)OCC"}, {"compound_id": 3228303, "pref_name": "2',4'-DIFLUOROPROPIOPHENONE", "inchikey": "UZWOADNMVRRYDE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8F2O/c1-2-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3", "smiles": "O=C(C1=CC=C(F)C=C1F)CC"}, {"compound_id": 3211902, "pref_name": "BUTYL 2-HYDROXYETHYL MALEATE", "inchikey": "PUDIPIBJWKQFNR-PLNGDYQASA-N", "inchi": "InChI=1/C10H16O5/c1-2-3-7-14-9(12)4-5-10(13)15-8-6-11/h4-5,11H,2-3,6-8H2,1H3", "smiles": "O=C(OCCO)C=CC(=O)OCCCC"}, {"compound_id": 3439261, "pref_name": "2-[5-(4-CHLOROPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1,3-BENZOTHIAZOLE-6-SULFONAMIDE", "inchikey": "VOOPQTWXJLBSLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10ClF3N4O2S2/c18-10-3-1-9(2-4-10)13-8-15(17(19,20)21)24-25(13)16-23-12-6-5-11(29(22,26)27)7-14(12)28-16/h1-8H,(H2,22,26,27)", "smiles": "NS(=O)(=O)c1ccc2nc(sc2c1)n3nc(cc3c4ccc(Cl)cc4)C(F)(F)F"}, {"compound_id": 2323772, "pref_name": "BI-44370", "inchikey": "HTLWMOKBJQKDIJ-WJOKGBTCSA-N", "inchi": "InChI=1S/C35H47N5O6/c1-24-21-26(22-25(2)32(24)41)23-31(33(42)38-12-8-28(9-13-38)37-17-19-45-20-18-37)46-35(44)39-14-10-29(11-15-39)40-16-7-27-5-3-4-6-30(27)36-34(40)43/h3-6,21-22,28-29,31,41H,7-20,23H2,1-2H3,(H,36,43)/t31-/m1/s1", "smiles": "Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc(C)c1O"}, {"compound_id": 3232117, "pref_name": "TIOXAMAST", "inchikey": "ROVWYOFNUFLLNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O4S/c1-3-20-13(18)12(17)16-14-15-11(8-21-14)9-4-6-10(19-2)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,17)", "smiles": "CCOC(=O)C(=O)Nc1scc(n1)c2ccc(OC)cc2"}, {"compound_id": 2320535, "pref_name": "APLAVIROC", "inchikey": "GWNOTCOIYUNTQP-FQLXRVMXSA-N", "inchi": "InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1", "smiles": "CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2"}, {"compound_id": 3447059, "pref_name": "5,7-DIMETHYLPYRAZOLO[3',4':4,5]THIAZOLO-[2,3-C]-1,2,4-TRIAZOLE", "inchikey": "GXHXWYPFYXTSRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N5S/c1-4-5-6(11(2)10-4)12-3-8-9-7(12)13-5/h3H,1-2H3", "smiles": "Cc1nn(C)c2c1sc3nncn23"}, {"compound_id": 3256205, "pref_name": "1,2-DICHLORO-4-(TRICHLOROMETHYL)BENZENE", "inchikey": "ATYLRBXENHNROH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H", "smiles": "Clc1ccc(cc1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3241115, "pref_name": "7-NITRO-N-(BENZYL)BENZOFURAZAN-4-AMINE", "inchikey": "GZFKJMWBKTUNJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2", "smiles": "[O-][N+](=O)c1ccc(NCc2ccccc2)c2nonc12"}, {"compound_id": 3452080, "pref_name": "(E)-6-CHLORO-7-IODO-2-STYRYL-4H-CHROMEN-4-ONE", "inchikey": "AOFIVPLPKKEWHF-VOTSOKGWSA-N", "inchi": "InChI=1S/C17H10ClIO2/c18-14-9-13-16(20)8-12(21-17(13)10-15(14)19)7-6-11-4-2-1-3-5-11/h1-10H/b7-6+", "smiles": "Clc1cc2C(=O)C=C(Oc2cc1I)\\C=C\\c3ccccc3"}, {"compound_id": 3448641, "pref_name": "3-DIETHOXYTHIOPHOSPHORYLAMIDO-2-[2,3,4,6-TETRA-O-ACETYL-ALPHA-D-GLUCOPYRANOSYL-(1->4)-2,3,6-TRI-O-ACETYL-BETA-D-GLUCOPYRANOSYL-1'-IMINO]THIAZOLIDINE-4-ONE", "inchikey": "DHSJRIXCJSNXKL-SPZRBRQMSA-N", "inchi": "InChI=1S/C33H48N3O19PS2/c1-10-46-56(57,47-11-2)35-36-24(44)14-58-33(36)34-31-29(51-20(8)42)27(49-18(6)40)26(23(53-31)13-45-16(4)38)55-32-30(52-21(9)43)28(50-19(7)41)25(48-17(5)39)22(54-32)12-15(3)37/h22-23,25-32H,10-14H2,1-9H3,(H,35,57)/b34-33+/t22-,23-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1", "smiles": "CCOP(=S)(NN1C(=O)CS/C/1=N/[C@@H]2O[C@H](COC(=O)C)[C@@H](O[C@H]3O[C@H](CC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)OCC"}, {"compound_id": 3259423, "pref_name": "SODIUM P-[[4-AMINO-3-(DODECYLOXY)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]AMINO]BENZENESULPHONATE", "inchikey": "LBLCRHNUPQYRIE-UHFFFAOYSA-M", "inchi": "InChI=1/C32H38N2O6S.Na/c1-2-3-4-5-6-7-8-9-10-13-20-40-27-21-26(34-22-16-18-23(19-17-22)41(37,38)39)28-29(30(27)33)32(36)25-15-12-11-14-24(25)31(28)35;/h11-12,14-19,21,34H,2-10,13,20,33H2,1H3,(H,37,38,39);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC(OCCCCCCCCCCCC)=C(N)C13)NC4=CC=C(C=C4)S(=O)(=O)[O-]"}, {"compound_id": 3225093, "pref_name": "SYRINGIN", "inchikey": "QJVXKWHHAMZTBY-GCPOEHJPSA-N", "inchi": "InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1", "smiles": "COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3207000, "pref_name": "2-BROMO-5-NITROBENZOIC ACID", "inchikey": "UVFWYVCDRKRAJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)", "smiles": "OC(=O)c1cc(ccc1Br)[N+]([O-])=O"}, {"compound_id": 3260247, "pref_name": "1,2,5,6-TETRAHYDROXYANTHRAQUINONE", "inchikey": "UIAOMKQPMHYQTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O6/c15-7-3-1-5-9(13(7)19)12(18)6-2-4-8(16)14(20)10(6)11(5)17/h1-4,15-16,19-20H", "smiles": "Oc1c(O)c2c(cc1)C(=O)c1c(ccc(O)c1O)C2=O"}, {"compound_id": 3239304, "pref_name": "(1-BROMOCYCLOPENTYL)(2-CHLOROPHENYL)METHANONE", "inchikey": "DDVNLGGCSRULIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12BrClO/c13-12(7-3-4-8-12)11(15)9-5-1-2-6-10(9)14/h1-2,5-6H,3-4,7-8H2", "smiles": "Clc1ccccc1C(=O)C1(Br)CCCC1"}, {"compound_id": 3434961, "pref_name": "N-((4-CHLORO-2-(CYCLOPROPYLCARBAMOYL)-6-METHYLPHENYL)CARBAMOTHIOYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "JPXQCEHLIYYZOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17Cl2F3N6O2S/c1-10-7-11(23)8-13(19(34)29-12-4-5-12)17(10)30-21(36)31-20(35)15-9-16(22(25,26)27)32-33(15)18-14(24)3-2-6-28-18/h2-3,6-9,12H,4-5H2,1H3,(H,29,34)(H2,30,31,35,36)", "smiles": "Cc1cc(Cl)cc(C(=O)NC2CC2)c1NC(=S)NC(=O)c3cc(nn3c4ncccc4Cl)C(F)(F)F"}, {"compound_id": 3210345, "pref_name": "3,3'-(OCTADECYLIMINO)BISPROPANE-1,2-DIOL", "inchikey": "QCOZKOLXTLBJRT-UHFFFAOYSA-N", "inchi": "InChI=1/C24H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-23(28)21-26)20-24(29)22-27/h23-24,26-29H,2-22H2,1H3", "smiles": "OCC(O)CN(CCCCCCCCCCCCCCCCCC)CC(O)CO"}, {"compound_id": 3455333, "pref_name": "2-CHLORO-N-(2,6-DIMETHYLPHENYL)-N-(1-(5-(METHYLTHIO)THIOPHEN-2-YL)VINYL)ACETAMIDE", "inchikey": "GIPBSQYENZUUIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNOS2/c1-11-6-5-7-12(2)17(11)19(15(20)10-18)13(3)14-8-9-16(21-4)22-14/h5-9H,3,10H2,1-2,4H3", "smiles": "CSc1ccc(s1)C(=C)N(C(=O)CCl)c2c(C)cccc2C"}, {"compound_id": 3208988, "pref_name": "4-[(4-NITROPHENYL)SULFONYL]ANILINE", "inchikey": "DMZVYFFBWHBWMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O4S/c13-9-1-5-11(6-2-9)19(17,18)12-7-3-10(4-8-12)14(15)16/h1-8H,13H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3253921, "pref_name": "NIFURATEL", "inchikey": "SRQKTCXJCCHINN-WCIBSUBMSA-N", "inchi": "InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4-", "smiles": "CSCC1CN(N=C/c2ccc(o2)[N+]([O-])=O)C(=O)O1"}, {"compound_id": 3197975, "pref_name": "1,3-DIMETHYL-1-(2-METHYL-2-PHENYLPROPYL)-3-PHENYLINDAN", "inchikey": "UXZZHVLZNFQJMN-UHFFFAOYSA-N", "inchi": "InChI=1/C27H30/c1-25(2,21-13-7-5-8-14-21)19-26(3)20-27(4,22-15-9-6-10-16-22)24-18-12-11-17-23(24)26/h5-18H,19-20H2,1-4H3", "smiles": "C=1C=CC(=CC1)C2(C=3C=CC=CC3C(C)(C2)CC(C=4C=CC=CC4)(C)C)C"}, {"compound_id": 3204781, "pref_name": "3-[4-(DIETHYLAMINO)-2-ETHOXYPHENYL]-3-(1-ETHYL-2-METHYL-1H-INDOL-3-YL)-1,3-DIHYDRO-1-OXOISOBENZOFURAN-5-CARBOXYLIC ACID", "inchikey": "RVORTOANALJZCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C32H34N2O5/c1-6-33(7-2)22-15-17-25(28(19-22)38-9-4)32(26-18-21(30(35)36)14-16-23(26)31(37)39-32)29-20(5)34(8-3)27-13-11-10-12-24(27)29/h10-19H,6-9H2,1-5H3,(H,35,36)", "smiles": "O=C(O)C1=CC=C2C(=O)OC(C3=CC=C(C=C3OCC)N(CC)CC)(C2=C1)C=4C=5C=CC=CC5N(C4C)CC"}, {"compound_id": 3456977, "pref_name": "1-(5-(ALLYLOXY)-4-CHLORO-2-FLUOROPHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "DDNGFFXVCZUDNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClF3N3O2/c1-3-4-22-11-6-10(9(15)5-8(11)14)20-13(21)19(12(16)17)7(2)18-20/h3,5-6,12H,1,4H2,2H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(OCC=C)c(Cl)cc2F"}, {"compound_id": 3456317, "pref_name": "(E)-2-(2-(BENZYLAMINO)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "LXEDZOSNMCBMFF-CAPFRKAQSA-N", "inchi": "InChI=1S/C17H19N3O2/c1-18-17(21)16(20-22-2)14-10-6-7-11-15(14)19-12-13-8-4-3-5-9-13/h3-11,19H,12H2,1-2H3,(H,18,21)/b20-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1NCc2ccccc2"}, {"compound_id": 3429240, "pref_name": "4-(NAPHTHALEN-1-YL)-5-(PIPERIDIN-4-YL)ISOXAZOL-3-OL ", "inchikey": "WDMOSRJVOUIQMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O2/c21-18-16(17(22-20-18)13-8-10-19-11-9-13)15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13,19H,8-11H2,(H,20,21)", "smiles": "Oc1noc(C2CCNCC2)c1c3cccc4ccccc34"}, {"compound_id": 3200300, "pref_name": "2-ETHYLHEXANE-1-THIOL", "inchikey": "UCJMHYXRQZYNNL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3", "smiles": "SCC(CC)CCCC"}, {"compound_id": 3198102, "pref_name": "1-(2-(4-MORPHOLINYL)ETHYL)-3-(1-NAPHTHOYL) INDOLE", "inchikey": "SZWYXJHTNGJPKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N2O2/c28-25(22-10-5-7-19-6-1-2-8-20(19)22)23-18-27(24-11-4-3-9-21(23)24)13-12-26-14-16-29-17-15-26/h1-11,18H,12-17H2", "smiles": "O=C(c1cn(CCN2CCOCC2)c2ccccc12)c1cccc2ccccc12"}, {"compound_id": 3214777, "pref_name": "3-AMINOPICOLINIC ACID", "inchikey": "BOOMHTFCWOJWFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,7H2,(H,9,10)", "smiles": "Nc1cccnc1C(=O)[O-]"}, {"compound_id": 3221570, "pref_name": "BENZENEACETALDEHYDE, 2,4-DIMETHYL-", "inchikey": "OVRAXHLRVJRNPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-8-3-4-10(5-6-11)9(2)7-8/h3-4,6-7H,5H2,1-2H3", "smiles": "Cc1ccc(CC=O)c(C)c1"}, {"compound_id": 3204166, "pref_name": "DIBUTYL GLUTARATE", "inchikey": "ISXDVFNOXYQPIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-3-5-10-16-12(14)8-7-9-13(15)17-11-6-4-2/h3-11H2,1-2H3", "smiles": "CCCCOC(=O)CCCC(=O)OCCCC"}, {"compound_id": 3248805, "pref_name": "[5-CHLORO-2-[3-(CHLOROMETHYL)-4H-1,2,4-TRIAZOL-4-YL]PHENYL] PHENYL KETONE", "inchikey": "KBWXJZXYNPXORC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11Cl2N3O/c17-9-15-20-19-10-21(15)14-7-6-12(18)8-13(14)16(22)11-4-2-1-3-5-11/h1-8,10H,9H2", "smiles": "O=C(C=1C=CC=CC1)C2=CC(Cl)=CC=C2N3C=NN=C3CCl"}, {"compound_id": 3438082, "pref_name": "1,2-BIS(4-CHLOROPHENYL)-5-HYDROXY-N-(4-METHOXYPHENYL)-3-OXO-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "RFJVERQNBJPWAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17Cl2N3O4/c1-32-19-12-6-16(7-13-19)26-21(29)20-22(30)27(17-8-2-14(24)3-9-17)28(23(20)31)18-10-4-15(25)5-11-18/h2-13,30H,1H3,(H,26,29)", "smiles": "COc1ccc(NC(=O)C2=C(O)N(N(C2=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4)cc1"}, {"compound_id": 3253742, "pref_name": "OCTAHYDRO-2,6-METHANO-2H-INDENO[5,6-B]OXIRENE", "inchikey": "FAADLYHIBACBRX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O/c1-2-5-6(3-1)8-4-7(5)9-10(8)11-9/h5-10H,1-4H2", "smiles": "O1C2C1C3CC2C4CCCC43"}, {"compound_id": 2127767, "pref_name": "PF-03758309", "inchikey": "AYCPARAPKDAOEN-LJQANCHMSA-N", "inchi": "InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1", "smiles": "Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1"}, {"compound_id": 3197091, "pref_name": "[1R-(1A,3\u00df,5A)]-6,6-DIMETHYL-2-METHYLENEBICYCLO[3.1.1]HEPTAN-3-OL", "inchikey": "LCYXQUJDODZYIJ-VGMNWLOBSA-N", "inchi": "InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m1/s1", "smiles": "CC1(C)[C@H]2C[C@H](O)C(=C)[C@@H]1C2"}, {"compound_id": 3239255, "pref_name": "2,4,6,8-TETRANITRO-2,4,6,8-TETRAAZANONANE-1,9-DIYL DIACETATE", "inchikey": "LDBSGTRAQJIAIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N8O12/c1-8(18)28-6-12(16(24)25)4-10(14(20)21)3-11(15(22)23)5-13(17(26)27)7-29-9(2)19/h3-7H2,1-2H3", "smiles": "CC(=O)OCN(CN(CN(CN(COC(=O)C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3243600, "pref_name": "(PERFLUOROHEXADECYL)ETHYL IODIDE", "inchikey": "GCGKXUZHBVVLML-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H4F33I/c19-3(20,1-2-52)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h1-2H2", "smiles": "C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3202996, "pref_name": "RADICICOL", "inchikey": "WYZWZEOGROVVHK-GTMNPGAYSA-N", "inchi": "InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1", "smiles": "C[C@@H]1C[C@@H]2[C@H](O2)/C=CC=CC(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1"}, {"compound_id": 3250845, "pref_name": "PERAQUINSIN", "inchikey": "CSNKNIWBSXUJRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4O4/c1-29-19-7-5-4-6-18(19)27-12-10-26(11-13-27)9-8-22-24-17-15-21(31-3)20(30-2)14-16(17)23(28)25-22/h4-7,14-15H,8-13H2,1-3H3,(H,24,25,28)", "smiles": "COc1ccccc1N2CCN(CC2)CCC3=NC(=O)c4cc(OC)c(OC)cc4N3"}, {"compound_id": 3458075, "pref_name": "4-(1H-INDOL-3-YLAZO)-N-(4-NITRO-PHENYL)-BENZAMIDE", "inchikey": "SFPPIWZBBGFFDQ-IZHYLOQSSA-N", "inchi": "InChI=1S/C21H15N5O3/c27-21(23-15-9-11-17(12-10-15)26(28)29)14-5-7-16(8-6-14)24-25-20-13-22-19-4-2-1-3-18(19)20/h1-13,22H,(H,23,27)/b25-24-", "smiles": "[O-][N+](=O)c1ccc(NC(=O)c2ccc(cc2)N=Nc3c[nH]c4ccccc34)cc1"}, {"compound_id": 3458710, "pref_name": "(E)-3-[5-(1,2-DIMETHYL-2-PROPENYL)-4-HYDROXY-3-METHOXYPHENYL]-1-(4-HYDROXYLPHENYL)-2-PROPEN-1-ONE", "inchikey": "AFJZAWYBFBJUEH-BJMVGYQFSA-N", "inchi": "InChI=1S/C21H22O4/c1-13(2)14(3)18-11-15(12-20(25-4)21(18)24)5-10-19(23)16-6-8-17(22)9-7-16/h5-12,14,22,24H,1H2,2-4H3/b10-5+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc(O)cc2)cc(C(C)C(=C)C)c1O"}, {"compound_id": 3256426, "pref_name": "BENZENESULFONIC ACID, 2-AMINO-5-(4-CYCLOHEXYLPHENOXY)-", "inchikey": "MRGHMZUKQOHAFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO4S/c19-17-11-10-16(12-18(17)24(20,21)22)23-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13H,1-5,19H2,(H,20,21,22)", "smiles": "Nc1c(cc(Oc2ccc(cc2)C2CCCCC2)cc1)S(=O)(=O)O"}, {"compound_id": 2124525, "pref_name": "LOXAPINE HYDROCHLORIDE", "inchikey": "JSXBVMKACNEMKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O.ClH/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;/h2-7,12H,8-11H2,1H3;1H", "smiles": "CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.Cl"}, {"compound_id": 3197420, "pref_name": "1,3-BIS(2-CHLORO-6-METHYLPHENOXY)PROPAN-2-OL", "inchikey": "LTZUNDGTKZEXKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18Cl2O3/c1-11-5-3-7-14(18)16(11)21-9-13(20)10-22-17-12(2)6-4-8-15(17)19/h3-8,13,20H,9-10H2,1-2H3", "smiles": "Cc1cccc(Cl)c1OCC(O)COc1c(Cl)cccc1C"}, {"compound_id": 3439002, "pref_name": "(Z)-4-(2,4-DIFLUOROBENZYLIDENE)-2-(4-FLUOROPHENYL)-1-(2-(4-NITROPHENYL)-2-OXOETHYLAMINO)-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "KLRVUNFMHQDYRO-NHDPSOOVSA-N", "inchi": "InChI=1S/C24H15F3N4O4/c25-17-6-1-15(2-7-17)23-29-21(11-16-3-8-18(26)12-20(16)27)24(33)30(23)28-13-22(32)14-4-9-19(10-5-14)31(34)35/h1-12,28H,13H2/b21-11-", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)CNN2C(=O)\\C(=C\\c3ccc(F)cc3F)\\N=C2c4ccc(F)cc4"}, {"compound_id": 2124446, "pref_name": "LEFLUNOMIDE", "inchikey": "VHOGYURTWQBHIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)", "smiles": "Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1"}, {"compound_id": 3446436, "pref_name": "4,4'-(4-PHENYL-1,8-NAPHTHYRIDINE-2,7-DIYL)DIMORPHOLINE", "inchikey": "VALMOXRAOQAKTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N4O2/c1-2-4-17(5-3-1)19-16-21(26-10-14-28-15-11-26)24-22-18(19)6-7-20(23-22)25-8-12-27-13-9-25/h1-7,16H,8-15H2", "smiles": "C1CN(CCO1)c2ccc3c(cc(nc3n2)N4CCOCC4)c5ccccc5"}, {"compound_id": 3201603, "pref_name": "2-CHLORO-N,N-DIMETHYLACETAMIDE", "inchikey": "XBPPLECAZBTMMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8ClNO/c1-6(2)4(7)3-5/h3H2,1-2H3", "smiles": "CN(C)C(=O)CCl"}, {"compound_id": 3430272, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-(3,5-DIMETHYLPHENYL)UREA", "inchikey": "RRZHLCPBZXAZPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N6O/c1-12-9-13(2)11-16(10-12)25-21(28)24-15-5-3-14(4-6-15)17-7-8-23-20-18(17)19(22)26-27-20/h3-11H,1-2H3,(H2,24,25,28)(H3,22,23,26,27)", "smiles": "Cc1cc(C)cc(NC(=O)Nc2ccc(cc2)c3ccnc4[nH]nc(N)c34)c1"}, {"compound_id": 3261949, "pref_name": "2,2',3,3',5,5',6,6'-OCTAFLUORO-1,1'-BIPHENYL", "inchikey": "QWCHHUZAAGRHDB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H2F8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H", "smiles": "FC=1C=C(F)C(F)=C(C1F)C=2C(F)=C(F)C=C(F)C2F"}, {"compound_id": 3260895, "pref_name": "1-BENZYL-4-(PHENYLAMINO)PIPERIDINE-4-METHANOL", "inchikey": "WTOYUGZUPNQZHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O/c22-16-19(20-18-9-5-2-6-10-18)11-13-21(14-12-19)15-17-7-3-1-4-8-17/h1-10,20,22H,11-16H2", "smiles": "OCC1(CCN(Cc2ccccc2)CC1)Nc1ccccc1"}, {"compound_id": 3444043, "pref_name": "OCTANOYL ACETAL SODIUM SULFITE", "inchikey": "DDTYGSFFPMMHFL-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H20O5S.Na/c1-2-3-4-5-6-7-9(11)8-10(12)16(13,14)15;/h10,12H,2-8H2,1H3,(H,13,14,15);/q;+1/p-1", "smiles": "[Na+].CCCCCCCC(=O)CC(O)S(=O)(=O)[O-]"}, {"compound_id": 2127656, "pref_name": "OXACILLIN", "inchikey": "UWYHMGVUTGAWSP-JKIFEVAISA-N", "inchi": "InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1", "smiles": "Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O"}, {"compound_id": 3216805, "pref_name": "2H-INDOL-2-ONE, 1-ETHYL-1,3-DIHYDRO-", "inchikey": "VSMXLKGFTKFOSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO/c1-2-11-9-6-4-3-5-8(9)7-10(11)12/h3-6H,2,7H2,1H3", "smiles": "CCN1C(=O)Cc2ccccc12"}, {"compound_id": 3219351, "pref_name": "ALPHA-AMYLCINNAMYL ALCOHOL", "inchikey": "LIPHCKNQPJXUQF-KAMYIIQDSA-N", "inchi": "InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11-", "smiles": "CCCCCC(CO)=Cc1ccccc1"}, {"compound_id": 3456163, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(2,4-DIMETHYLPHENYL)-1-METHYL-1H-PYRAZOLE", "inchikey": "KVDPXYZRLFCKNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24Cl4N2O3/c1-15-5-6-18(16(2)11-15)21-14-23(29-30(21)3)32-8-4-9-33-24-19(25)12-17(13-20(24)26)31-10-7-22(27)28/h5-7,11-14H,4,8-10H2,1-3H3", "smiles": "Cc1ccc(c(C)c1)c2cc(OCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nn2C"}, {"compound_id": 3433663, "pref_name": "4-METHYL-N-(2-METHYL-16-OXOOXACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "IFXIUHSCMJJJJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H37NO4S/c1-19-13-17-22(18-14-19)29(26,27)24-21-11-9-7-5-3-4-6-8-10-12-23(25)28-20(2)15-16-21/h13-14,17-18,20-21,24H,3-12,15-16H2,1-2H3", "smiles": "CC1CCC(CCCCCCCCCCC(=O)O1)NS(=O)(=O)c2ccc(C)cc2"}, {"compound_id": 3232095, "pref_name": "1,2,3,5-TETRAMETHYLCYCLOHEXANE", "inchikey": "HLPYGMSCWOQRJN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20/c1-7-5-8(2)10(4)9(3)6-7/h7-10H,5-6H2,1-4H3", "smiles": "CC1CC(C)C(C)C(C)C1"}, {"compound_id": 3214275, "pref_name": "BETA-AMANITIN", "inchikey": "IEQCUEXVAPAFMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)", "smiles": "CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(O)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2"}, {"compound_id": 3436205, "pref_name": "6-CHLORO-2-(2-CHLOROPHENYL)-8-METHYL-4H-CHROMEN-4-ONE", "inchikey": "BMJLJSBOYXEACJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl2O2/c1-9-6-10(17)7-12-14(19)8-15(20-16(9)12)11-4-2-3-5-13(11)18/h2-8H,1H3", "smiles": "Cc1cc(Cl)cc2C(=O)C=C(Oc12)c3ccccc3Cl"}, {"compound_id": 3236743, "pref_name": "D-PHENYLALANINE", "inchikey": "COLNVLDHVKWLRT-MRVPVSSYSA-N", "inchi": "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1", "smiles": "N[C@H](Cc1ccccc1)C(=O)O"}, {"compound_id": 3446428, "pref_name": "4,4'-(4-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDINE-2,7-DIYL)DIMORPHOLINE", "inchikey": "UOYUOPLWJNJNAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N5O2/c1-2-6-24(7-3-1)18-16-20(26-10-14-28-15-11-26)23-21-17(18)4-5-19(22-21)25-8-12-27-13-9-25/h4-5,16H,1-3,6-15H2", "smiles": "C1CCN(CC1)c2cc(nc3nc(ccc23)N4CCOCC4)N5CCOCC5"}, {"compound_id": 3450267, "pref_name": "3-(1H-BENZO[D][1,2]OXAZIN-4-YL)BENZONITRILE", "inchikey": "JCHDHKBFHCPOHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O/c16-9-11-4-3-6-12(8-11)15-14-7-2-1-5-13(14)10-18-17-15/h1-8H,10H2", "smiles": "N#Cc1cccc(c1)C2=NOCc3ccccc23"}, {"compound_id": 2123564, "pref_name": "CYPROHEPTADINE HYDROCHLORIDE", "inchikey": "ZPMVNZLARAEGHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N.ClH/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11H,12-15H2,1H3;1H", "smiles": "CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl"}, {"compound_id": 3220444, "pref_name": "2,5-DICHLORO-4-[4-[[5-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHOPHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "QPCPIIGOLKCZPP-UHFFFAOYSA-N", "inchi": "InChI=1/C19H12Cl4N8O7S2/c1-7-15(16(32)31(30-7)12-5-10(21)14(6-9(12)20)40(36,37)38)29-28-11-4-8(2-3-13(11)39(33,34)35)24-19-26-17(22)25-18(23)27-19/h2-6,15H,1H3,(H,33,34,35)(H,36,37,38)(H,24,25,26,27)", "smiles": "Clc1nc(nc(Cl)n1)Nc4cc(N=NC3C(C)=N/N(c2cc(Cl)c(cc2Cl)S(O)(=O)=O)C3=O)c(cc4)S(O)(=O)=O"}, {"compound_id": 3451341, "pref_name": "5-[4-(2,5-DIMETHYLPYRROL-1-YL)PHENYL]-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "XEDVVHUSQMKBJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3OS/c1-9-3-4-10(2)17(9)12-7-5-11(6-8-12)13-15-16-14(19)18-13/h3-8H,1-2H3,(H,16,19)", "smiles": "Cc1ccc(C)n1c2ccc(cc2)c3oc(S)nn3"}, {"compound_id": 3245281, "pref_name": "MANEB", "inchikey": "YKSNLCVSTHTHJA-UHFFFAOYSA-L", "inchi": "InChI=1S/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2", "smiles": "[Mn++].[S-]C(=S)NCCNC([S-])=S"}, {"compound_id": 3228854, "pref_name": "1,5-PENTANEDIOL", "inchikey": "ALQSHHUCVQOPAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2", "smiles": "OCCCCCO"}, {"compound_id": 3439832, "pref_name": "N-(3-((E)-3-(3-BROMO-2,4,6-TRIMETHOXYPHENYL)ACRYLOYL)PHENYL)-2-TRIFLUOROBENZAMIDE", "inchikey": "PYJIMEBKWOJESN-VAWYXSNFSA-N", "inchi": "InChI=1S/C26H21BrF3NO5/c1-34-21-14-22(35-2)23(27)24(36-3)18(21)11-12-20(32)15-7-6-8-16(13-15)31-25(33)17-9-4-5-10-19(17)26(28,29)30/h4-14H,1-3H3,(H,31,33)/b12-11+", "smiles": "COc1cc(OC)c(\\C=C\\C(=O)c2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)c(OC)c1Br"}, {"compound_id": 3223469, "pref_name": "2-CHLORO-2-NITROPROPANE", "inchikey": "JQYFSFNSNVRUPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6ClNO2/c1-3(2,4)5(6)7/h1-2H3", "smiles": "CC(C)(Cl)[N+](=O)[O-]"}, {"compound_id": 3253347, "pref_name": "2-BUTENEDIOIC ACID (Z)-, DIOCTYL ESTER, POLYMER WITH ETHENYL ACETATE", "inchikey": "TVWTZAGVNBPXHU-NXVVXOECSA-N", "inchi": "InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15-", "smiles": "CCCCCCCCOC(=O)C=C/C(=O)OCCCCCCCC.CC(=O)OC=C;CCCCCCCCOC(=O)C=C/C(=O)OCCCCCCCC"}, {"compound_id": 3435236, "pref_name": "BUTYL 5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "HXVUTXJNBGMNNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23Cl2N5O4/c1-4-5-9-34-23(33)17-12-18(30(29-17)20-16(25)7-6-8-27-20)22(32)28-19-13(2)10-14(24)11-15(19)21(31)26-3/h6-8,10-12H,4-5,9H2,1-3H3,(H,26,31)(H,28,32)", "smiles": "CCCCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC)n(n1)c3ncccc3Cl"}, {"compound_id": 3231909, "pref_name": "1-NAPHTHALENESULFONIC ACID, 5-HYDROXY-", "inchikey": "YLKCHWCYYNKADS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O4S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6,11H,(H,12,13,14)", "smiles": "OC1=CC=CC2=C(C=CC=C12)S(O)(=O)=O"}, {"compound_id": 3230839, "pref_name": "2-METHOXY-4-VINYLPHENOL", "inchikey": "YOMSJEATGXXYPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3", "smiles": "COc1cc(C=C)ccc1O"}, {"compound_id": 3230804, "pref_name": "BIGLUMIDE", "inchikey": "URPJPYAYMWPUPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4/c17-9-4-3-8(12(18)15-9)16-13(19)10-6-1-2-7(5-6)11(10)14(16)20/h6-8,10-11H,1-5H2,(H,15,17,18)", "smiles": "O=C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)C(=O)N1"}, {"compound_id": 3254688, "pref_name": "3,5-XYLYL CHLOROFORMATE", "inchikey": "KLLAFPIQULNDBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c1-6-3-7(2)5-8(4-6)12-9(10)11/h3-5H,1-2H3", "smiles": "Cc1cc(OC(=O)Cl)cc(C)c1"}, {"compound_id": 3227760, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(2Z)-2-PROPYLPENTA-2,4-DIENOYL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "SAZCFXWQTSLYCS-DYYLRZFVSA-N", "inchi": "InChI=1S/C14H20O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h3,5,8-11,14-17H,1,4,6H2,2H3,(H,18,19)/b7-5-/t8-,9-,10+,11-,14?/m0/s1", "smiles": "C=C/C=C(/CCC)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3441085, "pref_name": "4-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "ZWPPNPUKTOZZRX-CSKARUKUSA-N", "inchi": "InChI=1S/C10H12N4O2/c15-14(16)8-10-12-5-6-13(10)7-9-1-3-11-4-2-9/h1-4,8,12H,5-7H2/b10-8+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccncc2"}, {"compound_id": 2318837, "pref_name": "COMBRETASTATIN A-1", "inchikey": "YUSYSJSHVJULID-WAYWQWQTSA-N", "inchi": "InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3/b6-5-", "smiles": "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)c(O)c1O"}, {"compound_id": 3458762, "pref_name": "3-METHYL-9-METHOXY-5-(4-CHLOROPHENYL)-2-(3,5-DIMETHOXYPHENYL)-PYRIMIDO[4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "PBUPMADGZRKEKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22ClN3O4/c1-15-29-26-24(27(32)31(15)18-11-20(34-3)13-21(12-18)35-4)22-14-19(33-2)9-10-23(22)30-25(26)16-5-7-17(28)8-6-16/h5-14H,1-4H3", "smiles": "COc1ccc2nc(c3ccc(Cl)cc3)c4N=C(C)N(C(=O)c4c2c1)c5cc(OC)cc(OC)c5"}, {"compound_id": 3242926, "pref_name": "5-NONYLSALICYLALDEHYDE OXIME", "inchikey": "MJUVQSGLWOGIOB-GHRIWEEISA-N", "inchi": "InChI=1/C16H25NO2/c1-2-3-4-5-6-7-8-9-14-10-11-16(18)15(12-14)13-17-19/h10-13,18-19H,2-9H2,1H3", "smiles": "ON=CC1=CC(=CC=C1O)CCCCCCCCC"}, {"compound_id": 3194349, "pref_name": "SEMIOXAMAZIDE", "inchikey": "MOKRDWKSHLLYKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5N3O2/c3-1(6)2(7)5-4/h4H2,(H2,3,6)(H,5,7)", "smiles": "NNC(=O)C(=O)N"}, {"compound_id": 3447665, "pref_name": "3-(4-CHLORO-2-FLUORO-5-METHOXYPHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "YXRVAGYMYSAHEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClFNO4/c1-6(2)11-12(17)16(13(18)20-11)9-5-10(19-3)7(14)4-8(9)15/h4-5H,1-3H3", "smiles": "COc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Cl"}, {"compound_id": 3447527, "pref_name": "(+)-(R)-1-(3-(ALLYLOXY)-2-(2,4-DICHLOROPHENYL)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "OHILTJIKJPVBGV-LLVKDONJSA-N", "inchi": "InChI=1S/C14H15Cl2N3O/c1-2-5-20-8-11(7-19-10-17-9-18-19)13-4-3-12(15)6-14(13)16/h2-4,6,9-11H,1,5,7-8H2/t11-/m1/s1", "smiles": "Clc1ccc([C@@H](COCC=C)Cn2cncn2)c(Cl)c1"}, {"compound_id": 3250330, "pref_name": "TOLUENESULFONATE, P-, ION", "inchikey": "JOXIMZWYDAKGHI-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1", "smiles": "CC1=CC=C(C=C1)S([O-])(=O)=O"}, {"compound_id": 3203892, "pref_name": "PUMILIOTOXIN", "inchikey": "OKTQTXDNHCOLHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H29NO/c1-4-5-7-13(2)10-14-11-16(3,18)15-8-6-9-17(15)12-14/h10,13,15,18H,4-9,11-12H2,1-3H3", "smiles": "CCCCC(C)C=C1CN2CCCC2C(C)(O)C1"}, {"compound_id": 2123063, "pref_name": "ASPIRIN", "inchikey": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)", "smiles": "CC(=O)Oc1ccccc1C(=O)O"}, {"compound_id": 3253493, "pref_name": "2-HYDROXY-3-METHYLBUTYRALDEHYDE", "inchikey": "VKYKDJZVZBURQF-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2/c1-4(2)5(7)3-6/h3-5,7H,1-2H3", "smiles": "O=CC(O)C(C)C"}, {"compound_id": 3245024, "pref_name": "1-NAPHTHALENESULFONIC ACID, 3-HYDROXY-7-[(4-NITROBENZOYL)AMINO]-", "inchikey": "KPCWDWISHSLZCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O7S/c20-14-7-11-1-4-12(8-15(11)16(9-14)27(24,25)26)18-17(21)10-2-5-13(6-3-10)19(22)23/h1-9,20H,(H,18,21)(H,24,25,26)", "smiles": "Oc1cc(c2cc(NC(=O)c3ccc(cc3)[N+](=O)[O-])ccc2c1)S(=O)(=O)O"}, {"compound_id": 3241785, "pref_name": "1-(TRICHLOROMETHYL)-3-(TRIFLUOROMETHYL)BENZENE", "inchikey": "SKWWCKGHUDPXOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4Cl3F3/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H", "smiles": "FC(F)(F)C1=CC=CC(=C1)C(Cl)(Cl)Cl"}, {"compound_id": 3122843, "pref_name": "MEDIFOXAMINE", "inchikey": "QNMGHBMGNRQPNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO2/c1-17(2)13-16(18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3", "smiles": "CN(C)CC(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3244039, "pref_name": "VITEXIN-2''-RHAMNOSIDE", "inchikey": "LYGPBZVKGHHTIE-HUBYJIGHSA-N", "inchi": "InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25+,26+,27?/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2c2c3oc(cc(=O)c3c(O)cc2O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3211842, "pref_name": "2-(N-ETHYL-M-TOLUIDINO)ETHYL BENZOATE", "inchikey": "XDQFCGOZDVZOMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO2/c1-3-19(17-11-7-8-15(2)14-17)12-13-21-18(20)16-9-5-4-6-10-16/h4-11,14H,3,12-13H2,1-2H3", "smiles": "CCN(CCOC(=O)c1ccccc1)c1cccc(C)c1"}, {"compound_id": 3243031, "pref_name": "PERFLUORO-3,6,9-TRIOXAUNDECANE-1,11-DIOIC ACID", "inchikey": "QPFPCCRSQCFOIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2F12O7/c9-3(10,1(21)22)25-5(13,14)7(17,18)27-8(19,20)6(15,16)26-4(11,12)2(23)24/h(H,21,22)(H,23,24)", "smiles": "OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(O)=O"}, {"compound_id": 3458892, "pref_name": "3-(4-HYDROXY-3-METHOXYPHENYL)-2-(HYDROXYMETHYL)-2H-[1,4]DIOXINO[2,3-C]XANTHEN-7(3H)-ONE", "inchikey": "NPNAAJZAXIAJHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18O7/c1-27-18-10-12(6-8-15(18)25)21-19(11-24)30-23-17(29-21)9-7-14-20(26)13-4-2-3-5-16(13)28-22(14)23/h2-10,19,21,24-25H,11H2,1H3", "smiles": "COc1cc(ccc1O)C2Oc3ccc4C(=O)c5ccccc5Oc4c3OC2CO"}, {"compound_id": 3261349, "pref_name": "N-((4-(AMINOSULPHONYL)PHENYL)METHYL)ACETAMIDE", "inchikey": "AHQONKCJXWTTOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O3S/c1-7(12)11-6-8-2-4-9(5-3-8)15(10,13)14/h2-5H,6H2,1H3,(H,11,12)(H2,10,13,14)", "smiles": "CC(=O)NCc1ccc(cc1)S(=O)(=O)N"}, {"compound_id": 3429528, "pref_name": "[(1S)-5-{3-[4-(4-METHOXY-1,3-THIAZOL-2-YL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "HBKNDUAKMHVGNM-SFHVURJKSA-N", "inchi": "InChI=1S/C24H25NO5S/c1-28-22-15-31-24(25-22)16-5-7-19(8-6-16)29-11-2-12-30-20-9-10-21-17(13-20)3-4-18(21)14-23(26)27/h5-10,13,15,18H,2-4,11-12,14H2,1H3,(H,26,27)/t18-/m0/s1", "smiles": "COc1csc(n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)cc2"}, {"compound_id": 2123758, "pref_name": "DOXYCYCLINE CALCIUM", "inchikey": "GJPGCACMCURAKH-YQCFNCLSSA-L", "inchi": "InChI=1S/2C22H24N2O8.Ca/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);/q;;+2/p-2/t2*7-,10+,14+,15-,17-,22-;/m00./s1", "smiles": "C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.[Ca+2]"}, {"compound_id": 3241911, "pref_name": "TPN", "inchikey": "XJLXINKUBYWONI-NNYOXOHSSA-O", "inchi": "InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1", "smiles": "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1"}, {"compound_id": 3227207, "pref_name": "6H-DIBENZO[B,D]PYRAN-1-OL, 6A,7,10,10A-TETRAHYDR", "inchikey": "HCAWPGARWVBULJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3", "smiles": "CCCCCC1=CC2=C(C3CC(=CCC3C(O2)(C)C)C)C(=C1)O"}, {"compound_id": 3194953, "pref_name": "1,1':4',1''-TERPHENYL, 4-NITRO-", "inchikey": "IMMGNSJGTWWGJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13NO2/c20-19(21)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H", "smiles": "[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3252149, "pref_name": "4-(3'-METHYL-2,2'-SPIROBI[2H-1-BENZOPYRAN]-7-YL)MORPHOLINE", "inchikey": "XVHYHEGAGVGQJD-UHFFFAOYSA-N", "inchi": "InChI=1/C22H21NO3/c1-16-14-18-4-2-3-5-20(18)25-22(16)9-8-17-6-7-19(15-21(17)26-22)23-10-12-24-13-11-23/h2-9,14-15H,10-13H2,1H3", "smiles": "O1C=2C=CC=CC2C=C(C)C13OC=4C=C(C=CC4C=C3)N5CCOCC5"}, {"compound_id": 3439714, "pref_name": "4-(2-CHLOROBENZYLIDENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE ", "inchikey": "XWIFJZBWNRFBES-UDWIEESQSA-N", "inchi": "InChI=1S/C18H16ClN3O/c1-13-17(20-12-14-8-6-7-11-16(14)19)18(23)22(21(13)2)15-9-4-3-5-10-15/h3-12H,1-2H3/b20-12+", "smiles": "CN1N(C(=O)C(=C1C)\\N=C\\c2ccccc2Cl)c3ccccc3"}, {"compound_id": 2127746, "pref_name": "PERFOSFAMIDE", "inchikey": "VPAWVRUHMJVRHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)", "smiles": "O=P1(N(CCCl)CCCl)NC(OO)CCO1"}, {"compound_id": 3442635, "pref_name": "7-CYANO-6-(2-OXOPYRROLIDINO)-N-(4-TOLYL)-2,3-DIHYDRO-1HPYRROLIZINE-5-CARBOXAMIDE", "inchikey": "GEMOZBRLCYBKFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O2/c1-13-6-8-14(9-7-13)22-20(26)19-18(24-11-3-5-17(24)25)15(12-21)16-4-2-10-23(16)19/h6-9H,2-5,10-11H2,1H3,(H,22,26)", "smiles": "Cc1ccc(NC(=O)c2c(N3CCCC3=O)c(C#N)c4CCCn24)cc1"}, {"compound_id": 3206237, "pref_name": "N-STEAROYL TAURINE", "inchikey": "LMIJIHJZVURGQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O"}, {"compound_id": 3452885, "pref_name": "(E)-N-(2,4-DIFLUOROPHENYL)CINNAMAMIDE", "inchikey": "XXXUTJMRWNVAON-RMKNXTFCSA-N", "inchi": "InChI=1S/C15H11F2NO/c16-12-7-8-14(13(17)10-12)18-15(19)9-6-11-4-2-1-3-5-11/h1-10H,(H,18,19)/b9-6+", "smiles": "Fc1ccc(NC(=O)\\C=C\\c2ccccc2)c(F)c1"}, {"compound_id": 3226711, "pref_name": "1H-INDAZOLE, 5,6-DIAMINO-", "inchikey": "QJPUNSUXMNSPCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4/c8-5-1-4-3-10-11-7(4)2-6(5)9/h1-3H,8-9H2,(H,10,11)", "smiles": "Nc1cc2c(cn[nH]2)cc1N"}, {"compound_id": 3208713, "pref_name": "METOLACHLOR MORPHOLINONE", "inchikey": "DVBDYPDVNRJKNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3", "smiles": "CCC1=CC=CC(C)=C1N1C(C)COCC1=O"}, {"compound_id": 3202433, "pref_name": "2-ETHYLISONICOTINONITRILE", "inchikey": "WERAOGVQORFBMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2/c1-2-8-5-7(6-9)3-4-10-8/h3-5H,2H2,1H3", "smiles": "CCc1nccc(c1)C#N"}, {"compound_id": 3199260, "pref_name": "ETHYL 3-ETHOXYACRYLATE (CIS- AND TRANS- MIXTURE)", "inchikey": "ITQFPVUDTFABDH-AATRIKPKSA-N", "inchi": "InChI=1S/C7H12O3/c1-3-9-6-5-7(8)10-4-2/h5-6H,3-4H2,1-2H3/b6-5+", "smiles": "CCO/C=C/C(=O)OCC"}, {"compound_id": 3430094, "pref_name": "5-(2-HYDROXYPROPAN-2-YL)-2-METHYLCYCLOHEX-2-ENYL ACETATE", "inchikey": "DVQXSZLFASOBJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O3/c1-8-5-6-10(12(3,4)14)7-11(8)15-9(2)13/h5,10-11,14H,6-7H2,1-4H3", "smiles": "CC(=O)OC1CC(CC=C1C)C(C)(C)O"}, {"compound_id": 3256605, "pref_name": "4-AMINO-6-HYDROXYBENZENE-1,3-DISULFONAMIDE", "inchikey": "HRSZYCQOVNAYSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O5S2/c7-3-1-4(10)6(16(9,13)14)2-5(3)15(8,11)12/h1-2,10H,7H2,(H2,8,11,12)(H2,9,13,14)", "smiles": "Nc1cc(O)c(cc1S(N)(=O)=O)S(N)(=O)=O"}, {"compound_id": 3213020, "pref_name": "2,3,4-TRICHLORONITROBENZENE", "inchikey": "BGKIECJVXXHLDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H", "smiles": "[O-][N+](=O)c1ccc(Cl)c(Cl)c1Cl"}, {"compound_id": 3445014, "pref_name": "2-NITROXYETHYL 1-(2-(4-ISOBUTYLPHENYL)PROPANOYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "FLLBPVMOJOZHOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O6/c1-14(2)13-16-6-8-17(9-7-16)15(3)19(23)21-10-4-5-18(21)20(24)27-11-12-28-22(25)26/h6-9,14-15,18H,4-5,10-13H2,1-3H3", "smiles": "CC(C)Cc1ccc(cc1)C(C)C(=O)N2CCCC2C(=O)OCCO[N+](=O)[O-]"}, {"compound_id": 3449546, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(3-ETHYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "YBOWLWUOBCQALD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F2NO/c1-2-11-5-3-6-12(9-11)15-10-21-17(20-15)16-13(18)7-4-8-14(16)19/h3-9,15H,2,10H2,1H3", "smiles": "CCc1cccc(c1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3235695, "pref_name": "POTASSIUM PENTYLXANTHATE", "inchikey": "YIBBMDDEXKBIAM-UHFFFAOYSA-M", "smiles": "[K+].CCCCCOC([S-])=S"}, {"compound_id": 3234822, "pref_name": "N,N,N',N'-TETRAMETHYL-1,3-PROPANEDIAMINE", "inchikey": "DMQSHEKGGUOYJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3", "smiles": "CN(C)CCCN(C)C"}, {"compound_id": 3213533, "pref_name": "5-OXO-2'-SALICYLOYL-L-PROLINOHYDRAZIDE", "inchikey": "GSJXNPYYEXPWOH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13N3O4/c16-9-4-2-1-3-7(9)11(18)14-15-12(19)8-5-6-10(17)13-8/h1-4,8,16H,5-6H2,(H,13,17)(H,14,18)(H,15,19)", "smiles": "O=C(NNC(=O)C1NC(=O)CC1)C=2C=CC=CC2O"}, {"compound_id": 3236519, "pref_name": "AMINOFLAVONE M-II O-SULFATE", "inchikey": "KIZLKKOSCJAZHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N2O6S/c1-6-13(18)15(21-27-28(23,24)25)12-10(22)5-11(26-16(12)14(6)19)7-2-3-9(20)8(17)4-7/h2-5,21H,20H2,1H3,(H,23,24,25)", "smiles": "Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)N)oc2c1F)NOS(=O)(=O)O)F"}, {"compound_id": 2319031, "pref_name": "UPADACITINIB TARTRATE", "inchikey": "LATZVDXOTDYECD-UFTFXDLESA-N", "inchi": "InChI=1S/C17H19F3N6O.C4H6O6.4H2O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15;5-1(3(7)8)2(6)4(9)10;;;;/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27);1-2,5-6H,(H,7,8)(H,9,10);4*1H2/t10-,11+;;;;;/m1...../s1", "smiles": "CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.O.O.O.O.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3428206, "pref_name": "N-(4-(3-BROMOPHENYLAMINO)-3-CYANOQUINOLIN-6-YL)-4-METHOXYBUT-2-YNAMIDE ", "inchikey": "MXBVVVDUUIDCNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15BrN4O2/c1-28-9-3-6-20(27)25-17-7-8-19-18(11-17)21(14(12-23)13-24-19)26-16-5-2-4-15(22)10-16/h2,4-5,7-8,10-11,13H,9H2,1H3,(H,24,26)(H,25,27)", "smiles": "COCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1"}, {"compound_id": 3248036, "pref_name": "CEFQUINOME", "inchikey": "YWKJNRNSJKEFMK-PQFQYKRASA-N", "inchi": "InChI=1S/C23H24N6O5S2/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33)/b27-16-/t17-,21-/m1/s1", "smiles": "CO/N=C(/C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)[O-]"}, {"compound_id": 3243635, "pref_name": "ETHANONE, 1-(2,6,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)-", "inchikey": "WLTIDHLMFJRJHE-UHFFFAOYSA-N", "smiles": "CC1C=CCC(C)(C)C1C(C)=O"}, {"compound_id": 3221300, "pref_name": "(Z,E)-DECA-2,4-DIENYL ISOBUTYRATE", "inchikey": "PKPNQPCVKDGGPU-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-4-5-6-7-8-9-10-11-12-16-14(15)13(2)3/h8-11,13H,4-7,12H2,1-3H3", "smiles": "O=C(OCC=CC=CCCCCC)C(C)C"}, {"compound_id": 3248029, "pref_name": "BENDIOCARB PHENOL", "inchikey": "CSSWBRMYHJVCPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,10H,1-2H3", "smiles": "CC1(C)OC2=CC=CC(O)=C2O1"}, {"compound_id": 3255125, "pref_name": "1-PROPANAMINE, 3-(HEXYLOXY)-, BRANCHED", "inchikey": "IWNIYAALLZXYPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21NO/c1-9(2)5-3-7-11-8-4-6-10/h9H,3-8,10H2,1-2H3", "smiles": "CC(C)CCCOCCCN"}, {"compound_id": 3221295, "pref_name": "2-AMINO-4-CHLORO-6-METHYLPYRIMIDINE", "inchikey": "NPTGVVKPLWFPPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)", "smiles": "CC1=CC(=NC(=N1)N)Cl"}, {"compound_id": 3221838, "pref_name": "4-[[4-(DIETHYLAMINO)PHENYL]AZO]-1-[(4-NITROPHENYL)METHYL]PYRIDINIUM BROMIDE", "inchikey": "SYSMUNIWXNOGPA-UHFFFAOYSA-M", "inchi": "InChI=1/C22H24N5O2.BrH/c1-3-26(4-2)21-11-7-19(8-12-21)23-24-20-13-15-25(16-14-20)17-18-5-9-22(10-6-18)27(28)29;/h5-16H,3-4,17H2,1-2H3;1H/q+1;/p-1", "smiles": "[Br-].O=[N+]([O-])C1=CC=C(C=C1)C[N+]2=CC=C(N=NC3=CC=C(C=C3)N(CC)CC)C=C2"}, {"compound_id": 2318758, "pref_name": "ERGONOVINE MALEATE", "inchikey": "YREISLCRUMOYAY-IIPCNOPRSA-N", "inchi": "InChI=1S/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1", "smiles": "C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3453146, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-6-METHOXY(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-METHOXYPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "YLHIKAZDQUGXRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H33ClN4O5/c1-6-41-30(38)27-25(21-14-17-13-20(40-5)11-12-22(17)34-28(21)32)26-23(15-31(2,3)16-24(26)37)36(29(27)33)35-18-7-9-19(39-4)10-8-18/h7-14,25,35H,6,15-16,33H2,1-5H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(OC)cc2)C3=C(C1c4cc5cc(OC)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 2127278, "pref_name": "MAGNESIUM GLUCONATE", "inchikey": "CTUVIUYTHWPELF-IYEMJOQQSA-L", "inchi": "InChI=1S/2C6H12O7.Mg/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1", "smiles": "O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Mg+2]"}, {"compound_id": 3441548, "pref_name": "1-METHOXY-4-ETHOXYBENZENE", "inchikey": "FTFNFGIOGXKJSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-3-11-9-6-4-8(10-2)5-7-9/h4-7H,3H2,1-2H3", "smiles": "CCOc1ccc(OC)cc1"}, {"compound_id": 3220937, "pref_name": "ISOPROPANOL", "inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3", "smiles": "CC(C)O"}, {"compound_id": 3449939, "pref_name": "1-ACETYL INDOLE-3-BUTYRIC ACID", "inchikey": "ZANHJFXPVNKCFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO3/c1-10(16)15-9-11(5-4-8-14(17)18)12-6-2-3-7-13(12)15/h2-3,6-7,9H,4-5,8H2,1H3,(H,17,18)", "smiles": "CC(=O)n1cc(CCCC(=O)O)c2ccccc12"}, {"compound_id": 3428300, "pref_name": "(1-HYDROXY-NAPHTHALEN-2-YL)-PHENYL-METHANONE ", "inchikey": "TUJPRNXFVUWZAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O2/c18-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)19/h1-11,19H", "smiles": "Oc1c(ccc2ccccc12)C(=O)c3ccccc3"}, {"compound_id": 3223488, "pref_name": "1-HYDROXYMETHYLNAPHTHALENE", "inchikey": "PBLNHHSDYFYZNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2", "smiles": "OCc1c2ccccc2ccc1"}, {"compound_id": 3215547, "pref_name": "TRIS(2-PROPYLPHENYL) PHOSPHATE", "inchikey": "FPIUEVPELBLXGL-UHFFFAOYSA-N", "inchi": "InChI=1/C27H33O4P/c1-4-13-22-16-7-10-19-25(22)29-32(28,30-26-20-11-8-17-23(26)14-5-2)31-27-21-12-9-18-24(27)15-6-3/h7-12,16-21H,4-6,13-15H2,1-3H3", "smiles": "O=P(OC=1C=CC=CC1CCC)(OC=2C=CC=CC2CCC)OC=3C=CC=CC3CCC"}, {"compound_id": 2324744, "pref_name": "SC-43", "inchikey": "QIBWSQJZKMUZAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13ClF3N3O2/c22-19-9-6-15(11-18(19)21(23,24)25)28-20(29)27-14-2-1-3-17(10-14)30-16-7-4-13(12-26)5-8-16/h1-11H,(H2,27,28,29)", "smiles": "N#Cc1ccc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1"}, {"compound_id": 3452085, "pref_name": "(E)-2-(4-METHOXYSTYRYL)-7-IODO-4H-CHROMEN-4-ONE", "inchikey": "UGBAFTALWAJNML-XBXARRHUSA-N", "inchi": "InChI=1S/C18H13IO3/c1-21-14-6-2-12(3-7-14)4-8-15-11-17(20)16-9-5-13(19)10-18(16)22-15/h2-11H,1H3/b8-4+", "smiles": "COc1ccc(\\C=C\\C2=CC(=O)c3ccc(I)cc3O2)cc1"}, {"compound_id": 3449468, "pref_name": "(1R,5R)-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 2,4-DICHLOROBENZOATE", "inchikey": "DOEWFFMHBXNGPS-GHMZBOCLSA-N", "inchi": "InChI=1S/C15H17Cl2NO2/c1-18-10-3-4-11(18)8-12(7-10)20-15(19)13-5-2-9(16)6-14(13)17/h2,5-6,10-12H,3-4,7-8H2,1H3/t10-,11-/m1/s1", "smiles": "CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)c3ccc(Cl)cc3Cl"}, {"compound_id": 3258386, "pref_name": "N-(4-AMINO-9,10-DIHYDRO-3-METHOXY-9,10-DIOXO-1-ANTHRYL)BENZAMIDE", "inchikey": "XMQCOHKRKJYGHP-UHFFFAOYSA-N", "inchi": "InChI=1/C22H16N2O4/c1-28-16-11-15(24-22(27)12-7-3-2-4-8-12)17-18(19(16)23)21(26)14-10-6-5-9-13(14)20(17)25/h2-11H,23H2,1H3,(H,24,27)", "smiles": "O=C(NC1=CC(OC)=C(N)C=2C(=O)C=3C=CC=CC3C(=O)C12)C=4C=CC=CC4"}, {"compound_id": 3225520, "pref_name": "N-(2-(ACETYLAMINO)ETHYL)-N-(2-(STEAROYLAMINO)ETHYL)STEARAMIDE", "inchikey": "NNGDOQBAJNRFBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H83N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(47)44-37-39-45(38-36-43-40(3)46)42(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-39H2,1-3H3,(H,43,46)(H,44,47)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)C)C(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3262148, "pref_name": "P-(EPOXYETHYL)STYRENE", "inchikey": "DENMIBABNWPFEG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O/c1-2-8-3-5-9(6-4-8)10-7-11-10/h2-6,10H,1,7H2", "smiles": "O1CC1C2=CC=C(C=C)C=C2"}, {"compound_id": 3428205, "pref_name": "4-(2-METHOXYMETHYL-PYRROLIDIN-1-YL)-BUT-2-YNOIC ACID [4-(3-BROMO-PHENYLAMINO)-3-CYANO-QUINOLIN-6-YL]-AMIDE ", "inchikey": "CCUWFRBLNGOQSJ-QFIPXVFZSA-N", "inchi": "InChI=1S/C26H24BrN5O2/c1-34-17-22-7-3-11-32(22)12-4-8-25(33)30-21-9-10-24-23(14-21)26(18(15-28)16-29-24)31-20-6-2-5-19(27)13-20/h2,5-6,9-10,13-14,16,22H,3,7,11-12,17H2,1H3,(H,29,31)(H,30,33)/t22-/m0/s1", "smiles": "COC[C@@H]1CCCN1CC#CC(=O)Nc2ccc3ncc(C#N)c(Nc4cccc(Br)c4)c3c2"}, {"compound_id": 2125774, "pref_name": "AMITRIPTYLINE", "inchikey": "KRMDCWKBEZIMAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3", "smiles": "CN(C)CCC=C1c2ccccc2CCc2ccccc21"}, {"compound_id": 3199330, "pref_name": "FORASARTAN", "inchikey": "YONOBYIBNBCDSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)", "smiles": "CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)nc2)n1"}, {"compound_id": 3439821, "pref_name": "1-(1-(1H-BENZIMIDAZOL-2-YL)ETHYLIDENEAMINO)-6-(4-HYDROXYBENZYLIDENEAMINO)-4-(2-HYDROXYPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3,5-DICARBONITRILE", "inchikey": "QAGSGSCECDUSKA-PXFBKDBBSA-N", "inchi": "InChI=1S/C29H19N7O3/c1-17(27-33-23-7-3-4-8-24(23)34-27)35-36-28(32-16-18-10-12-19(37)13-11-18)21(14-30)26(22(15-31)29(36)39)20-6-2-5-9-25(20)38/h2-13,16,37-38H,1H3,(H,33,34)/b32-16+,35-17+", "smiles": "C\\C(=N/N1C(=O)C(=C(C(=C1\\N=C\\c2ccc(O)cc2)C#N)c3ccccc3O)C#N)\\c4nc5ccccc5[nH]4"}, {"compound_id": 3455641, "pref_name": "5-(2-CHLORO-6-FLUOROPHENYL)-2-(4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "ALITXRMOPBQMAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7ClF4N2O2S/c16-10-2-1-3-11(17)12(10)13-21-14(23)22(25-13)8-4-6-9(7-5-8)24-15(18,19)20/h1-7H", "smiles": "Fc1cccc(Cl)c1C2=NC(=O)N(S2)c3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3244317, "pref_name": "1-METHYL-3-(2-(4-PYRIDYL)ETHYL)-1H-INDOLE", "inchikey": "KBVLDCQJRKDAMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2/c1-18-12-14(15-4-2-3-5-16(15)18)7-6-13-8-10-17-11-9-13/h2-5,8-12H,6-7H2,1H3", "smiles": "Cn1cc(CCc2ccncc2)c2c1cccc2"}, {"compound_id": 3200743, "pref_name": "3,4-DICHLOROTOLUENE-ALPHA-THIOL", "inchikey": "CEGBRSQPRQXALB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2S/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2", "smiles": "SCc1cc(Cl)c(Cl)cc1"}, {"compound_id": 3429532, "pref_name": "[(1S)-5-{3-[4-(4-ETHOXY-1,3-THIAZOL-2-YL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID ", "inchikey": "BNSVMZISMVJASA-IBGZPJMESA-N", "inchi": "InChI=1S/C25H27NO5S/c1-2-29-23-16-32-25(26-23)17-6-8-20(9-7-17)30-12-3-13-31-21-10-11-22-18(14-21)4-5-19(22)15-24(27)28/h6-11,14,16,19H,2-5,12-13,15H2,1H3,(H,27,28)/t19-/m0/s1", "smiles": "CCOc1csc(n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)cc2"}, {"compound_id": 3244059, "pref_name": "TRANS-2,3-DIVINYLOXIRANE", "inchikey": "WVLXAFYCRVAZSM-PHDIDXHHSA-N", "inchi": "InChI=1/C6H8O/c1-3-5-6(4-2)7-5/h3-6H,1-2H2", "smiles": "C=C[C@H]1O[C@@H]1C=C"}, {"compound_id": 3260485, "pref_name": "5-HYDROXY-DL-LYSINE HYDROCHLORIDE", "inchikey": "MJXVOTKVFFAZQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14N2O3.ClH/c7-3-4(9)1-2-5(8)6(10)11;/h4-5,9H,1-3,7-8H2,(H,10,11);1H", "smiles": "[Cl-].[NH3+]CC(O)CCC([NH3+])C(=O)[O-]"}, {"compound_id": 3248427, "pref_name": "4,4'-BIS(2-BENZOXAZOLYL)STILBENE", "inchikey": "ORACIQIJMCYPHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18N2O2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1-18H/b10-9-", "smiles": "o1c2c(cccc2)nc1c1ccc(/C=C/c2ccc(cc2)c2nc3c(o2)cccc3)cc1"}, {"compound_id": 3211312, "pref_name": "3-HYDROXYFLAVONE", "inchikey": "HVQAJTFOCKOKIN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H", "smiles": "O=C1C(O)=C(OC=2C=CC=CC21)C=3C=CC=CC3"}, {"compound_id": 2322201, "pref_name": "GEMCITABINE ELAIDATE", "inchikey": "HESSNRGIEVBPRB-QDDPNBLJSA-N", "inchi": "InChI=1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O"}, {"compound_id": 3444603, "pref_name": "4-[5-(4-TRIFLUOROMETHYL-PHENYLAMINO)-[1,3,4]THIADIAZOL-2-YLSULFANYL]-BENZENESULFONYLCHLORIDE", "inchikey": "MLMUORHXICORKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClF3N3O2S3/c16-27(23,24)12-7-5-11(6-8-12)25-14-22-21-13(26-14)20-10-3-1-9(2-4-10)15(17,18)19/h1-8H,(H,20,21)", "smiles": "FC(F)(F)c1ccc(Nc2nnc(Sc3ccc(cc3)S(=O)(=O)Cl)s2)cc1"}, {"compound_id": 3251288, "pref_name": "BENZENEMETHANESULFONAMIDE", "inchikey": "ABOYDMHGKWRPFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)", "smiles": "NS(=O)(=O)Cc1ccccc1"}, {"compound_id": 3251231, "pref_name": "3-[4,5-DIHYDRO-4-[(2-HYDROXY-5-METHYL-3-NITROPHENYL)AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONAMIDE", "inchikey": "KWQRKHQALGGEBF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16N6O6S/c1-9-6-13(16(24)14(7-9)23(26)27)19-20-15-10(2)21-22(17(15)25)11-4-3-5-12(8-11)30(18,28)29/h3-8,15,24H,1-2H3,(H2,18,28,29)", "smiles": "O=C1N(N=C(C)C1N=NC=2C=C(C=C(C2O)[N+](=O)[O-])C)C3=CC=CC(=C3)S(=O)(=O)N"}, {"compound_id": 3448882, "pref_name": "1-(2,4-DICHLOROPHENYL)-6-METHYL-3-(5-(3-(TRIFLUOROMETHYL)PHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)PYRIDAZIN-4(1H)-ONE", "inchikey": "YFMBGURPJWBCQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12Cl2F3N5OS/c1-10-7-16(31)17(29-30(10)15-6-5-12(21)9-14(15)22)18-27-28-19(32-18)26-13-4-2-3-11(8-13)20(23,24)25/h2-9H,1H3,(H,26,28)", "smiles": "CC1=CC(=O)C(=NN1c2ccc(Cl)cc2Cl)c3nnc(Nc4cccc(c4)C(F)(F)F)s3"}, {"compound_id": 3212085, "pref_name": "2-HYDROXYETHYLMENTHYLCARBONAT", "inchikey": "JFKCVAZSEWPOIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-9(2)11-5-4-10(3)8-12(11)17-13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3/t10-,11-,12+/m0/s1", "smiles": "CC(C)C1CCC(C)CC1OC(=O)OCCO"}, {"compound_id": 3455374, "pref_name": "2,6-DIFLUORO-N-(2-METHYL-4-(1,1,2,2-TETRAFLUOROETHYLSULFINYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "DJELKNDKZXNWFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12F6N2O3S/c1-8-7-9(29(28)17(22,23)15(20)21)5-6-12(8)24-16(27)25-14(26)13-10(18)3-2-4-11(13)19/h2-7,15H,1H3,(H2,24,25,26,27)", "smiles": "Cc1cc(ccc1NC(=O)NC(=O)c2c(F)cccc2F)[S+]([O-])C(F)(F)C(F)F"}, {"compound_id": 3452400, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-9A,11A-DIMETHYL-7-OXO-N-PHENYL-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "NEXQLYFTKBAWDD-HQKDKDJQSA-N", "inchi": "InChI=1S/C25H32N2O2/c1-24-13-11-20-18(15-26-22-14-17(28)10-12-25(20,22)2)19(24)8-9-21(24)23(29)27-16-6-4-3-5-7-16/h3-7,14,18-21,26H,8-13,15H2,1-2H3,(H,27,29)/t18-,19-,20-,21+,24-,25+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc5ccccc5"}, {"compound_id": 3193966, "pref_name": "4-BROMO-2-CHLOROPHENOL", "inchikey": "VIBJPUXLAKVICD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H", "smiles": "Oc1ccc(Br)cc1Cl"}, {"compound_id": 3232092, "pref_name": "5-[(2-HYDROXYPROPOXY)METHYL]FURAN-2-METHANOL", "inchikey": "YQMOGPDNNMQUQO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O4/c1-7(11)5-12-6-9-3-2-8(4-10)13-9/h2-3,7,10-11H,4-6H2,1H3", "smiles": "OCC=1OC(=CC1)COCC(O)C"}, {"compound_id": 3200347, "pref_name": "AMINES, C18 SATURATED 24 EO", "inchikey": "VZFYZXYVFZYHQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C66H135NO24/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-68-21-23-70-25-27-72-29-31-74-33-35-76-37-39-78-41-43-80-45-47-82-49-51-84-53-55-86-57-59-88-61-63-90-65-66-91-64-62-89-60-58-87-56-54-85-52-50-83-48-46-81-44-42-79-40-38-77-36-34-75-32-30-73-28-26-71-24-22-69-20-18-67/h2-67H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3226034, "pref_name": "BARIUM NITRATE", "inchikey": "IWOUKMZUPDVPGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/Ba.2NO3/c;2*2-1(3)4/q+2;2*-1", "smiles": "[Ba++].[O-][N+]([O-])=O.[O-][N+]([O-])=O"}, {"compound_id": 3123066, "pref_name": "ASP-2205", "inchikey": "IUTRPZKFCZHOCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28N2O/c1-22-12-11-21-10-2-3-16-13-15-6-8-20-9-7-17(15)18(19(16)21)14-4-5-14/h13-14,20H,2-12H2,1H3", "smiles": "COCCN1CCCc2cc3c(c(C4CC4)c21)CCNCC3"}, {"compound_id": 3453898, "pref_name": "1-(2-CHLOROBENZYL)-2-PHENYL-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "JZKVXRIAUBTKRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2/c17-15-9-5-4-8-14(15)12-19-11-10-18-16(19)13-6-2-1-3-7-13/h1-9H,10-12H2", "smiles": "Clc1ccccc1CN2CCN=C2c3ccccc3"}, {"compound_id": 3459232, "pref_name": "7-(4-METHOXYPHENYL)-8,9-DIPHENYL-7H-PYRROLO[3,2-E][1,2,4]TRIAZOLO[4,3-C]PYRIMIDINE", "inchikey": "GYSZPADNYBFYBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N5O/c1-32-21-14-12-20(13-15-21)31-24(19-10-6-3-7-11-19)22(18-8-4-2-5-9-18)23-25(31)27-16-30-17-28-29-26(23)30/h2-17,23,25H,1H3", "smiles": "COc1ccc(cc1)N2C3N=Cn4cnnc4C3C(=C2c5ccccc5)c6ccccc6"}, {"compound_id": 3431900, "pref_name": "TRANS-N-(4-(4-AMINO-1-(4-MORPHOLINOCYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "HAJVSTFCLZBFNA-MXVIHJGJSA-N", "inchi": "InChI=1S/C28H29ClN8O2/c29-21-2-1-3-22-25(21)39-28(34-22)33-18-6-4-17(5-7-18)24-23-26(30)31-16-32-27(23)37(35-24)20-10-8-19(9-11-20)36-12-14-38-15-13-36/h1-7,16,19-20H,8-15H2,(H,33,34)(H2,30,31,32)/t19-,20-", "smiles": "Nc1ncnc2c1c(nn2[C@@H]3CC[C@H](CC3)N4CCOCC4)c5ccc(Nc6oc7c(Cl)cccc7n6)cc5"}, {"compound_id": 3446915, "pref_name": "1-METHYL-N-PHENYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE ", "inchikey": "UPHKEEDGXAKFST-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3O2/c1-25-11-16(17(26)23-15-8-3-2-4-9-15)18(24-25)27-12-13-6-5-7-14(10-13)19(20,21)22/h2-11H,12H2,1H3,(H,23,26)", "smiles": "Cn1cc(C(=O)Nc2ccccc2)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3460959, "pref_name": "REDUCED LANTADENE A", "inchikey": "BJFLQQFMBZHWKK-JBJZXSFLSA-N", "inchi": "InChI=1S/C35H54O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-27,36H,12-20H2,1-9H3,(H,38,39)/b21-10-/t23-,24-,25+,26-,27+,32-,33+,34+,35-/m0/s1", "smiles": "C\\C=C(\\C)/C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O"}, {"compound_id": 3247142, "pref_name": "TRIMETHYLSILYL P-TOLUENESULPHONATE", "inchikey": "GDEWVMDXPUXBKU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O3SSi/c1-9-5-7-10(8-6-9)14(11,12)13-15(2,3)4/h5-8H,1-4H3", "smiles": "O=S(=O)(O[Si](C)(C)C)C1=CC=C(C=C1)C"}, {"compound_id": 3193682, "pref_name": "CHLORINE DIOXIDE", "inchikey": "OSVXSBDYLRYLIG-UHFFFAOYSA-N", "inchi": "InChI=1/ClO2/c2-1-3", "smiles": "[O]Cl=O"}, {"compound_id": 2319443, "pref_name": "PLOCABULIN", "inchikey": "IEKGSKLKBICCHQ-BDOJOPHNSA-N", "inchi": "InChI=1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-,27+/m0/s1", "smiles": "C/C=C\\C[C@@H](C/C=C\\NC(=O)[C@@H](NC(=O)/C=C\\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1)C(C)(C)C)OC(N)=O"}, {"compound_id": 3252976, "pref_name": "SEC-BUTYL ISOVALERATE", "inchikey": "QPZJVNQNKWDDEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-5-8(4)11-9(10)6-7(2)3/h7-8H,5-6H2,1-4H3", "smiles": "O=C(OC(C)CC)CC(C)C"}, {"compound_id": 3430340, "pref_name": "[2-(4-METHANESULFONYLPHENYL)-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]PYRIDIN-4-YLMETHYLAMINE ", "inchikey": "HXBWERLLHVXHGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15F3N4O2S/c1-28(26,27)14-4-2-13(3-5-14)17-24-15(18(19,20)21)10-16(25-17)23-11-12-6-8-22-9-7-12/h2-10H,11H2,1H3,(H,23,24,25)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NCc3ccncc3)cc(n2)C(F)(F)F"}, {"compound_id": 3235627, "pref_name": "BENZONITRILE, 4-[[(4-BUTOXYPHENYL)METHYLENE]AMINO]-", "inchikey": "JWLPZJPDDBBWQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O/c1-2-3-12-21-18-10-6-16(7-11-18)14-20-17-8-4-15(13-19)5-9-17/h4-11,14H,2-3,12H2,1H3/b20-14+", "smiles": "CCCCOc1ccc(C=Nc2ccc(cc2)C#N)cc1"}, {"compound_id": 3193862, "pref_name": "DI-TERT-BUTYL-4-HYDROXYMETHYL PHENOL", "inchikey": "HNURKXXMYARGAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3", "smiles": "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO"}, {"compound_id": 3260692, "pref_name": "DIMETHYLCARBAMIC ACID, ESTER WITH 5-HYDROXY-N,N,3-TRIMETHYLPYRAZOLE-1-CARBOXAMIDE", "inchikey": "LWVDEWOJWRWINH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16N4O3/c1-7-6-8(17-10(16)13(4)5)14(11-7)9(15)12(2)3/h6H,1-5H3", "smiles": "O=C(OC1=CC(=NN1C(=O)N(C)C)C)N(C)C"}, {"compound_id": 3228376, "pref_name": "1,1'-[IMINOBIS(ETHANE-2,1-DIYLIMINOETHANE-2,1-DIYL)]BISIMIDAZOLIDINE-2,4-DIONE", "inchikey": "ROKGZEFEAXCPAT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H25N7O4/c22-11-9-20(13(24)18-11)7-5-16-3-1-15-2-4-17-6-8-21-10-12(23)19-14(21)25/h15-17H,1-10H2,(H,18,22,24)(H,19,23,25)", "smiles": "O=C1NC(=O)CN1CCNCCNCCNCCN2C(=O)NC(=O)C2"}, {"compound_id": 3209829, "pref_name": "6-[[3-(2-CHLORO-6-FLUOROPHENYL)-5-(HYDROXYMETHYL)-1,2-OXAZOLE-4-CARBONYL]AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID", "inchikey": "ZUBWLMQDPXVIGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClFN3O6S/c1-19(2)14(18(28)29)24-16(27)13(17(24)31-19)22-15(26)11-9(6-25)30-23-12(11)10-7(20)4-3-5-8(10)21/h3-5,13-14,17,25H,6H2,1-2H3,(H,22,26)(H,28,29)", "smiles": "CC1(C)C(C(=O)O)N2C(=O)C(C2S1)N=C(c1c(CO)onc1c1c(cccc1F)Cl)O"}, {"compound_id": 3214434, "pref_name": "5-[3-[[2-(HEXADECYLOXY)-5-[(METHYLAMINO)SULPHONYL]PHENYL]AMINO]-1,3-DIOXOPROPYL]-2-METHOXYBENZENESULPHONIC ACID", "inchikey": "LBTKPLRRQHGCRH-UHFFFAOYSA-N", "inchi": "InChI=1/C33H50N2O9S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-44-30-21-19-27(45(38,39)34-2)24-28(30)35-33(37)25-29(36)26-18-20-31(43-3)32(23-26)46(40,41)42/h18-21,23-24,34H,4-17,22,25H2,1-3H3,(H,35,37)(H,40,41,42)", "smiles": "O=C(NC1=CC(=CC=C1OCCCCCCCCCCCCCCCC)S(=O)(=O)NC)CC(=O)C2=CC=C(OC)C(=C2)S(=O)(=O)O"}, {"compound_id": 3441500, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(3,5-DIMETHYLPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "OBRPAWCOCQNBAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4O3/c1-11-6-12(2)8-13(7-11)17-23-22-15(27-17)10-26-14-9-21-24(19(3,4)5)18(25)16(14)20/h6-9H,10H2,1-5H3", "smiles": "Cc1cc(C)cc(c1)c2oc(COC3=C(Cl)C(=O)N(N=C3)C(C)(C)C)nn2"}, {"compound_id": 3221897, "pref_name": "1-[AMINO-(3,4-DICHLOROANILINO)METHYLIDENE]-2-(2-HYDROXYPROPAN-2-YL)GUANIDINE", "inchikey": "GXIYYKFEFVBTAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Cl2N5O/c1-11(2,19)18-10(15)17-9(14)16-6-3-4-7(12)8(13)5-6/h3-5,19H,1-2H3,(H5,14,15,16,17,18)", "smiles": "CC(C)(NC(=N)NC(=N)Nc1ccc(c(c1)Cl)Cl)O"}, {"compound_id": 2323988, "pref_name": "DESMETRAMADOL", "inchikey": "UWJUQVWARXYRCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3", "smiles": "CN(C)CC1CCCCC1(O)c1cccc(O)c1"}, {"compound_id": 3454333, "pref_name": "2-CHLORO-N-(1-METHYL-2,3-DIHYDRO-1H-INDEN-4-YL)NICOTINAMIDE", "inchikey": "HJKGGXIHFGPGEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2O/c1-10-7-8-12-11(10)4-2-6-14(12)19-16(20)13-5-3-9-18-15(13)17/h2-6,9-10H,7-8H2,1H3,(H,19,20)", "smiles": "CC1CCc2c(NC(=O)c3cccnc3Cl)cccc12"}, {"compound_id": 3197129, "pref_name": "4-(4'-CHLOROBENZOYL)PYRIDINE", "inchikey": "YMTFKKLFLLAFNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H", "smiles": "Clc1ccc(cc1)C(=O)c1ccncc1"}, {"compound_id": 3252237, "pref_name": "BIS(3,5,5-TRIMETHYLHEXYL) ADIPATE", "inchikey": "ISQGOXKDLGVOKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H46O4/c1-19(17-23(3,4)5)13-15-27-21(25)11-9-10-12-22(26)28-16-14-20(2)18-24(6,7)8/h19-20H,9-18H2,1-8H3", "smiles": "O=C(OCCC(C)CC(C)(C)C)CCCCC(=O)OCCC(C)CC(C)(C)C"}, {"compound_id": 3195544, "pref_name": "DISODIUM 2',2'''-(AZODI-4,1-PHENYLENE)BIS[6-METHYL[2,6'-BIBENZOTHIAZOLE]-7-SULPHONATE]", "inchikey": "IAPWLZNOTXULLS-UHFFFAOYSA-L", "inchi": "InChI=1/C42H26N6O6S6.2Na/c1-21-3-15-30-35(37(21)59(49,50)51)57-41(44-30)25-10-18-33-32(19-25)46-40(55-33)24-7-13-28(14-8-24)48-47-27-11-5-23(6-12-27)39-43-29-17-9-26(20-34(29)56-39)42-45-31-16-4-22(2)38(36(31)58-42)60(52,53)54;;/h3-20H,1-2H3,(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2/rC42H24N6Na2O6S6/c1-21-3-15-30-35(37(21)61(51,52)55-49)59-41(44-30)25-10-18-33-32(19-25)46-40(57-33)24-7-13-28(14-8-24)48-47-27-11-5-23(6-12-27)39-43-29-17-9-26(20-34(29)58-39)42-45-31-16-4-22(2)38(36(31)60-42)62(53,54)56-50/h3-20H,1-2H3", "smiles": "Cc1ccc2nc(sc2c1S(=O)(=O)O[Na])c3ccc4sc(nc4c3)c5ccc(cc5)N=Nc6ccc(cc6)c7nc8ccc(cc8s7)c9nc%10ccc(C)c(c%10s9)S(=O)(=O)O[Na]"}, {"compound_id": 2123992, "pref_name": "FINAFLOXACIN", "inchikey": "FYMHQCNFKNMJAV-HOTGVXAUSA-N", "inchi": "InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1", "smiles": "N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12"}, {"compound_id": 3444779, "pref_name": "6-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-2-(2-(4-(2-FLUOROPHENYL)PIPERAZIN-1-YL)-2-OXOETHYL)PYRIDAZIN-3(2H)-ONE", "inchikey": "VHHCQGPVBBESAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23FN6O2/c1-15-13-16(2)28(23-15)19-7-8-20(29)27(24-19)14-21(30)26-11-9-25(10-12-26)18-6-4-3-5-17(18)22/h3-8,13H,9-12,14H2,1-2H3", "smiles": "Cc1cc(C)n(n1)C2=NN(CC(=O)N3CCN(CC3)c4ccccc4F)C(=O)C=C2"}, {"compound_id": 3457400, "pref_name": "(Z)-4-CHLORO-N-(1,3,4-THIADIAZOL-2-YL)BENZIMIDOYL CHLORIDE", "inchikey": "YNLSIXNWKIPRBQ-JYRVWZFOSA-N", "inchi": "InChI=1S/C9H5Cl2N3S/c10-7-3-1-6(2-4-7)8(11)13-9-14-12-5-15-9/h1-5H/b13-8-", "smiles": "Cl\\C(=N/c1nncs1)\\c2ccc(Cl)cc2"}, {"compound_id": 3436992, "pref_name": "2-AMINO-4-(2-(4-METHOXYPHENYL)-1H-INDOL-3-YL)-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "FXXCYCLMRYIVGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N3O3/c1-30-15-11-9-14(10-12-15)24-22(16-5-2-3-6-18(16)28-24)21-17(13-26)25(27)31-20-8-4-7-19(29)23(20)21/h2-3,5-6,9-12,21,28H,4,7-8,27H2,1H3", "smiles": "COc1ccc(cc1)c2[nH]c3ccccc3c2C4C(=C(N)OC5=C4C(=O)CCC5)C#N"}, {"compound_id": 3430584, "pref_name": "2-(4-METHOXYSTYRYL)-3-(5-PHENYL-1,3,4-THIADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "NUIJDFMKWFINJS-DTQAZKPQSA-N", "inchi": "InChI=1S/C25H18N4O2S/c1-31-19-14-11-17(12-15-19)13-16-22-26-21-10-6-5-9-20(21)24(30)29(22)25-28-27-23(32-25)18-7-3-2-4-8-18/h2-16H,1H3/b16-13+", "smiles": "COc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4nnc(s4)c5ccccc5)cc1"}, {"compound_id": 3199933, "pref_name": "BUTYL 3-HYDROXY-3,4-DIMETHYL-5-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)PENT-4-EN-1-OATE", "inchikey": "ICPXGSJJLTZHKN-UHFFFAOYSA-N", "inchi": "InChI=1/C20H34O3/c1-7-8-12-23-18(21)14-20(6,22)16(3)13-17-15(2)10-9-11-19(17,4)5/h10,13,17,22H,7-9,11-12,14H2,1-6H3", "smiles": "O=C(OCCCC)CC(O)(C(=CC1C(=CCCC1(C)C)C)C)C"}, {"compound_id": 3214158, "pref_name": "PERFLUOROUNDECANOIC ACID (PFUDA)", "inchikey": "SIDINRCMMRKXGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3438923, "pref_name": "(Z)-3-(2-NITROPHENYL)-2-PHENYL-PROP-2-ENOIC ACID", "inchikey": "YLWQPIVSPODKCB-RAXLEYEMSA-N", "inchi": "InChI=1S/C15H11NO4/c17-15(18)13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)16(19)20/h1-10H,(H,17,18)/b13-10-", "smiles": "OC(=O)\\C(=C/c1ccccc1[N+](=O)[O-])\\c2ccccc2"}, {"compound_id": 3200032, "pref_name": "N-ACETYL-3,5-DIIODO-L-TYROSINE", "inchikey": "CDXURJOCZAIXFK-VIFPVBQESA-N", "inchi": "InChI=1/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)", "smiles": "O=C(O)C(NC(=O)C)CC1=CC(I)=C(O)C(I)=C1"}, {"compound_id": 3433405, "pref_name": "2-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]ACETIC ACID 2-METHYLPROPYL ESTER", "inchikey": "WYKKTXVINXQXJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28ClN5O4/c1-5-24(9-15-6-7-17(20)21-8-15)19-16(25(27)28)10-23(13-22(19)4)11-18(26)29-12-14(2)3/h6-8,14H,5,9-13H2,1-4H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CC(=O)OCC(C)C)CN2C)[N+](=O)[O-]"}, {"compound_id": 3228483, "pref_name": "5-AMINOMETHYL-2,4,4-TRIMETHYL-1-CYCLOPENTYLAMINE", "inchikey": "QKHWUKPTSMULMZ-BWZBUEFSSA-N", "inchi": "InChI=1S/C9H20N2/c1-6-4-9(2,3)7(5-10)8(6)11/h6-8H,4-5,10-11H2,1-3H3/t6-,7-,8-/m1/s1", "smiles": "C[C@@H]1CC(C)(C)[C@H](C[NH3+])[C@@H]1[NH3+]"}, {"compound_id": 3213248, "pref_name": "D:C-FRIEDOURS-7-EN-3-OL, (3\u00df)-", "inchikey": "TZVDWGXUGGUMCE-UHFFFAOYSA-N", "inchi": "InChI=1/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3", "smiles": "OC1CCC2(C)C3C(=CCC2C1(C)C)C4(C)CCC5(C)CCC(C)C(C)C5C4(C)CC3"}, {"compound_id": 3203106, "pref_name": "2-(4-NITROPHENYL)PROPIONONITRILE", "inchikey": "QCPKTMACPAKCKW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8N2O2/c1-7(6-10)8-2-4-9(5-3-8)11(12)13/h2-5,7H,1H3", "smiles": "N#CC(C1=CC=C(C=C1)[N+](=O)[O-])C"}, {"compound_id": 3227021, "pref_name": "AZITHROMYCIN METABOLITE", "inchikey": "PXDYILJJHOVNLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3", "smiles": "CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O"}, {"compound_id": 3216271, "pref_name": "METHYL N6-[(1,1-DIMETHYLETHOXY)CARBONYL]-N2-[(PHENYLMETHOXY)CARBONYL]-L-LYSINATE", "inchikey": "ZJWQKFBUQSKZOS-INIZCTEOSA-N", "inchi": "InChI=1/C20H30N2O6/c1-20(2,3)28-18(24)21-13-9-8-12-16(17(23)26-4)22-19(25)27-14-15-10-6-5-7-11-15/h5-7,10-11,16H,8-9,12-14H2,1-4H3,(H,21,24)(H,22,25)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)OC)CCCCNC(=O)OC(C)(C)C"}, {"compound_id": 3438313, "pref_name": "4-(5-(3,4-DIMETHOXYPHENYL)-4H-[1,2,4]TRIAZOL-3-YLMETHOXY)-2H-CHROMEN-2-ONE", "inchikey": "VYAQQMCVZBYEMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O5/c1-25-15-8-7-12(9-17(15)26-2)20-21-18(22-23-20)11-27-16-10-19(24)28-14-6-4-3-5-13(14)16/h3-10H,11H2,1-2H3,(H,21,22,23)", "smiles": "COc1ccc(cc1OC)c2nnc(COC3=CC(=O)Oc4ccccc34)[nH]2"}, {"compound_id": 3215741, "pref_name": "POTASSIUM PENTACHLOROPHENOLATE", "inchikey": "WYQQGYULUDOPRU-UHFFFAOYSA-M", "inchi": "InChI=1/C6HCl5O.K/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1", "smiles": "[K+].[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3196734, "pref_name": "4,5-DIPHENYL-1,3-DIOXOL-2-ONE", "inchikey": "SROHGOJDCAODGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c16-15-17-13(11-7-3-1-4-8-11)14(18-15)12-9-5-2-6-10-12/h1-10H", "smiles": "O=c1oc(c(o1)c1ccccc1)c1ccccc1"}, {"compound_id": 3434704, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((3-(4-FLUOROPHENYL)-1,2,4-OXADIAZOL-5-YL)METHYLAMINO)PENT-2-ENOATE", "inchikey": "TVUMODINAPCUGO-NXVVXOECSA-N", "inchi": "InChI=1S/C19H21FN4O4/c1-3-16(15(11-21)19(25)27-10-9-26-4-2)22-12-17-23-18(24-28-17)13-5-7-14(20)8-6-13/h5-8,22H,3-4,9-10,12H2,1-2H3/b16-15-", "smiles": "CCOCCOC(=O)\\C(=C(\\CC)/NCc1onc(n1)c2ccc(F)cc2)\\C#N"}, {"compound_id": 3194442, "pref_name": "N-OCTADECYLACRYLAMIDE", "inchikey": "CNWVYEGPPMQTKA-UHFFFAOYSA-N", "inchi": "InChI=1/C21H41NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(23)4-2/h4H,2-3,5-20H2,1H3,(H,22,23)", "smiles": "O=C(C=C)NCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2320571, "pref_name": "ITX-5061", "inchikey": "UUROSJLZNDSXRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35)", "smiles": "COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O"}, {"compound_id": 3206070, "pref_name": "1,1,3,3-TETRAMETHYL-2-NITROSOBUTYL NITRATE", "inchikey": "HURYWNGDZHVCPR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16N2O4/c1-7(2,3)6(9-11)8(4,5)14-10(12)13/h6H,1-5H3", "smiles": "O=NC(C(O[N+](=O)[O-])(C)C)C(C)(C)C"}, {"compound_id": 3444472, "pref_name": "4-(3-(5-(N-(3-ISOPROPYLPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "VUSQDNFBIFRNJS-BMRADRMJSA-N", "inchi": "InChI=1S/C32H30N2O7S/c1-20(2)24-8-5-9-25(19-24)34-42(38,39)31-13-7-10-26-27(31)11-6-12-28(26)33-32(37)17-15-23-14-16-29(40-21(3)35)30(18-23)41-22(4)36/h5-20,34H,1-4H3,(H,33,37)/b17-15+", "smiles": "CC(C)c1cccc(NS(=O)(=O)c2cccc3c(NC(=O)\\C=C\\c4ccc(OC(=O)C)c(OC(=O)C)c4)cccc23)c1"}, {"compound_id": 3449370, "pref_name": "1-CYANOALLYL ACETATE", "inchikey": "MEHLEOUIWVWVBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c1-3-6(4-7)9-5(2)8/h3,6H,1H2,2H3", "smiles": "CC(=O)OC(C=C)C#N"}, {"compound_id": 3255339, "pref_name": "VERUSSURININE", "inchikey": "KBTBHGPSEWACMW-TUXHAYILSA-N", "inchi": "InChI=1S/C32H51NO9/c1-6-16(3)27(37)41-24-23-17(14-33-13-15(2)7-8-21(33)29(23,5)38)18-12-30-25(31(18,39)26(24)36)19(34)11-20-28(30,4)10-9-22(35)32(20,40)42-30/h15-26,34-36,38-40H,6-14H2,1-5H3/t15-,16?,17-,18-,19+,20-,21-,22-,23+,24+,25+,26-,28-,29?,30+,31-,32-/m0/s1", "smiles": "CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](CN3C[C@H](CC[C@H]3C2(C)O)C)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]1O)O)[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O"}, {"compound_id": 3123096, "pref_name": "NINERAFAXSTAT", "inchikey": "AGVJLPKGBKSLKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N3O5/c1-27-19-7-6-18(20(28-2)21(19)29-3)16-25-11-9-24(10-12-25)13-14-30-22(26)17-5-4-8-23-15-17/h4-8,15H,9-14,16H2,1-3H3", "smiles": "COc1ccc(CN2CCN(CCOC(=O)c3cccnc3)CC2)c(OC)c1OC"}, {"compound_id": 3206094, "pref_name": "BENZENE, 1,3,5-TRICHLORO-2-[2-(2-CHLOROETHOXY)ETHOXY]-", "inchikey": "FSIOOKJTULGVTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Cl4O2/c11-1-2-15-3-4-16-10-8(13)5-7(12)6-9(10)14/h5-6H,1-4H2", "smiles": "ClCCOCCOc1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3232608, "pref_name": "3,3'-DIHYDRO-\u00df,\u00df-CAROTENE-4,4'-DIONE", "inchikey": "FDSDTBUPSURDBL-DKLMTRRASA-N", "inchi": "InChI=1/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3", "smiles": "CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C)C=CC=C(/C)C=CC2=C(C)C(=O)CCC2(C)C"}, {"compound_id": 3226807, "pref_name": "6-TERT-BUTYLOCTAHYDROCOUMARIN", "inchikey": "IPKVISRDFCIXEA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-13(2,3)10-5-6-11-9(8-10)4-7-12(14)15-11/h9-11H,4-8H2,1-3H3", "smiles": "O=C1OC2CCC(CC2CC1)C(C)(C)C"}, {"compound_id": 3256957, "pref_name": "DIETHYL 1,2-CYCLOPENTANEDICARBOXYLATE", "inchikey": "YLRALQSVMCXBSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O4/c1-3-14-10(12)8-6-5-7-9(8)11(13)15-4-2/h8-9H,3-7H2,1-2H3", "smiles": "CCOC(=O)C1CCCC1C(=O)OCC"}, {"compound_id": 3227940, "pref_name": "N-BUTYLIDENEBUTYLAMINE", "inchikey": "GMYLJUMIAPOWOO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17N/c1-3-5-7-9-8-6-4-2/h7H,3-6,8H2,1-2H3", "smiles": "N(=CCCC)CCCC"}, {"compound_id": 3448058, "pref_name": "8ALPHA-HYDROXYACHILLIN", "inchikey": "YMUOZXZDDBRJEP-GXTNAYEGSA-N", "inchi": "InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10+,12+,13+,14-/m1/s1", "smiles": "C[C@@H]1[C@H]2[C@@H](O)CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C"}, {"compound_id": 3251275, "pref_name": "2,4,5-TRIFLUOROPHENYLACETIC ACID", "inchikey": "YSQLGGQUQDTBSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F3O2/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)", "smiles": "OC(=O)Cc1cc(F)c(F)cc1F"}, {"compound_id": 3443684, "pref_name": "3-ETHYL-2,6-DI(FURAN-2-YL)-4-OXOPIPERIDINIUM PICRATE", "inchikey": "IALPRRALBJTNPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO3.C6H3N3O7/c1-2-10-12(17)9-11(13-5-3-7-18-13)16-15(10)14-6-4-8-19-14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-8,10-11,15-16H,2,9H2,1H3;1-2,10H", "smiles": "CCC1C([NH2+]C(CC1=O)c2occc2)c3occc3.[O-]c4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3217427, "pref_name": "(4R)-4-N-(7-CHLOROQUINOLIN-4-YL)PENTANE-1,4-DIAMINE", "inchikey": "GYEDIFVVTRKXHP-SNVBAGLBSA-N", "inchi": "InChI=1S/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)/t10-/m1/s1", "smiles": "C[C@H](CCCN)Nc1ccnc2cc(ccc12)Cl"}, {"compound_id": 3237590, "pref_name": "2,2,3,3-TETRAFLUOROPROPYL METHACRYLATE", "inchikey": "RSVZYSKAPMBSMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8F4O2/c1-4(2)5(12)13-3-7(10,11)6(8)9/h6H,1,3H2,2H3", "smiles": "CC(=C)C(=O)OCC(F)(F)C(F)F"}, {"compound_id": 3458263, "pref_name": "2-(4-METHYLPIPERIDIN-1-YL)-4-PROPYL-5H-PYRIMIDO[4,5-B][1,4]BENZOTHIAZINE", "inchikey": "BSRCTCMREBPJCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N4S/c1-3-6-15-17-18(24-16-8-5-4-7-14(16)20-17)22-19(21-15)23-11-9-13(2)10-12-23/h4-5,7-8,13,20H,3,6,9-12H2,1-2H3", "smiles": "CCCc1nc(nc2Sc3ccccc3Nc12)N4CCC(C)CC4"}, {"compound_id": 2127188, "pref_name": "LEVODROPROPIZINE", "inchikey": "PTVWPYVOOKLBCG-ZDUSSCGKSA-N", "inchi": "InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1", "smiles": "OC[C@@H](O)CN1CCN(c2ccccc2)CC1"}, {"compound_id": 3232065, "pref_name": "METHYLDIGOXIN", "inchikey": "IYJMSDVSVHDVGT-HNDHMMHXSA-N", "inchi": "InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26?,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1", "smiles": "CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)C(CC[C@]65O)C5=CC(=O)OC5)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C"}, {"compound_id": 3430776, "pref_name": "1-(4-(4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)PHENETHYL)PIPERIDIN-4-OL", "inchikey": "WUPXZZWTHIZICK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N5O2/c1-33-22-4-2-3-19(15-22)23-16-31(26-24(23)25(27)28-17-29-26)20-7-5-18(6-8-20)9-12-30-13-10-21(32)11-14-30/h2-8,15-17,21,32H,9-14H2,1H3,(H2,27,28,29)", "smiles": "COc1cccc(c1)c2cn(c3ccc(CCN4CCC(O)CC4)cc3)c5ncnc(N)c25"}, {"compound_id": 3248825, "pref_name": "2-METHYLPENT-1-ENE", "inchikey": "WWUVJRULCWHUSA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3", "smiles": "CCCC(=C)C"}, {"compound_id": 3210376, "pref_name": "ICOSYL MYRISTATE", "inchikey": "SIRGJSXHZWCMOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-14-12-10-8-6-4-2/h3-33H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC"}, {"compound_id": 2323683, "pref_name": "DEXTROMETHORPHAN", "inchikey": "MKXZASYAUGDDCJ-NJAFHUGGSA-N", "inchi": "InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1", "smiles": "COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3"}, {"compound_id": 3240805, "pref_name": "TETRAHYDRO-A,A,5-TRIMETHYL-5-VINYLFURFURYL ACETATE", "inchikey": "PZMSWQCFPOWCEC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O3/c1-6-12(5)8-7-10(15-12)11(3,4)14-9(2)13/h6,10H,1,7-8H2,2-5H3", "smiles": 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"YCUULKHNJZXLCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(31)32-26-28(4-2,24-29)25-30/h29-30H,3-26H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)CO"}, {"compound_id": 2319820, "pref_name": "DELANZOMIB", "inchikey": "SJFBTAPEPRWNKH-CCKFTAQKSA-N", "inchi": "InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O"}, {"compound_id": 3455215, "pref_name": "ETHYL 4-(ISOPROPYLAMINO)-6-METHYL-1,3,5-TRIAZINE-2-CARBOXYLATE", "inchikey": "GLOMTRBMMQBJNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N4O2/c1-5-16-9(15)8-12-7(4)13-10(14-8)11-6(2)3/h6H,5H2,1-4H3,(H,11,12,13,14)", "smiles": "CCOC(=O)c1nc(C)nc(NC(C)C)n1"}, {"compound_id": 2124394, "pref_name": "IVACAFTOR", "inchikey": "PURKAOJPTOLRMP-UHFFFAOYSA-N", "inchi": 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"N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.O.O.O.O=S(=O)(O)O"}, {"compound_id": 3194166, "pref_name": "3-HYDROXYGEPIRONE", "inchikey": "BXIVMLSVUJVOQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N5O3/c1-19(2)14-15(25)24(17(27)16(19)26)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7,16,26H,3-4,8-14H2,1-2H3", "smiles": "CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ncccn2)C(=O)C1O"}, {"compound_id": 3205227, "pref_name": "4-((4-AMINOPHENYL)METHYL)-2-CHLOROANILINE", "inchikey": "FABSKOVJDIDCHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN2/c14-12-8-10(3-6-13(12)16)7-9-1-4-11(15)5-2-9/h1-6,8H,7,15-16H2", "smiles": "Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1"}, {"compound_id": 3436648, "pref_name": "(2E)-3-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-1-(O-HYDROXYPHENYL)-PROP-2-EN-1-ONE", "inchikey": "QRKBRADIFBLIMX-RMKNXTFCSA-N", "inchi": 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"InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1", "smiles": "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3"}, {"compound_id": 3230379, "pref_name": "3-{2-(2,4-DICHLOROPHENYL)-2-[(1H-1,2,4-TRIAZOL-1-YL)METHYL]-1,3-DIOXOLAN-4-YL}PROPAN-1-OL", "inchikey": "GZZNFYOGUUPAEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17Cl2N3O3/c16-11-3-4-13(14(17)6-11)15(8-20-10-18-9-19-20)22-7-12(23-15)2-1-5-21/h3-4,6,9-10,12,21H,1-2,5,7-8H2", "smiles": "OCCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl"}, {"compound_id": 3239194, "pref_name": "METHYL 2-CYANO-2-METHYLPROPANOATE", "inchikey": "TZPHOIMASXVLQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO2/c1-6(2,4-7)5(8)9-3/h1-3H3", "smiles": "COC(=O)C(C)(C)C#N"}, {"compound_id": 3247506, "pref_name": "17,21-DIHYDROXYPREGN-4-ENE-3,11,20-TRIONE 21-PIVALATE", "inchikey": "VHNVULANWDGFPT-MOAAPXTLSA-N", "inchi": "InChI=1S/C26H36O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-18,21,31H,6-11,13-14H2,1-5H3/t17-,18-,21+,24+,25+,26+/m1/s1", "smiles": "CC(C)(C)C(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C"}, {"compound_id": 3231801, "pref_name": "2-METHYLPROPANENITRILE", "inchikey": "LRDFRRGEGBBSRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3", "smiles": "CC(C)C#N"}, {"compound_id": 3453805, "pref_name": "N'-ETHOXY-N-(2,4,6-TRICHLOROPHENYL)FORMIMIDAMIDE", "inchikey": "VKWSWTHYHHSGRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl3N2O/c1-2-15-14-5-13-9-7(11)3-6(10)4-8(9)12/h3-5H,2H2,1H3,(H,13,14)", "smiles": "CCO\\N=C\\Nc1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3448502, "pref_name": "N-[(3-BENZYL-2-FURYL)OXY-(DIETHYLAMINO)PHOSPHORYL]-N-ETHYL-ETHANAMINE", "inchikey": "CUUPVTKLZCHMNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29N2O3P/c1-5-20(6-2)25(22,21(7-3)8-4)24-19-18(14-15-23-19)16-17-12-10-9-11-13-17/h9-15H,5-8,16H2,1-4H3", "smiles": "CCN(CC)P(=O)(Oc1occc1Cc2ccccc2)N(CC)CC"}, {"compound_id": 3225194, "pref_name": "1,1,2,2,4,4,4-HEPTAFLUORO-3-(IODOMETHYL)-1-(1,2,2,2-TETRAFLUOROETHOXY)BUTANE", "inchikey": "GXDRJQCAQULYJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F11IO/c8-3(6(14,15)16)20-7(17,18)4(9,10)2(1-19)5(11,12)13/h2-3H,1H2", "smiles": "FC(OC(F)(F)C(F)(F)C(CI)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3252991, "pref_name": "4-METHYLANILINE", "inchikey": "RZXMPPFPUUCRFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3", "smiles": "Cc1ccc(N)cc1"}, {"compound_id": 3219367, "pref_name": "1,2,3,4,5,6,7,8,9,10-DECAHYDRO-5,9-METHANOBENZOCYCLOOCTEN-11-ONE", "inchikey": "WJPULIHSNITDMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-9-10-5-2-3-6-12(10)13-8-4-7-11(9)14(13)15/h9,11,13H,2-8H2,1H3", "smiles": "CC1C2CCCC(C2=O)C3=C1CCCC3"}, {"compound_id": 3215430, "pref_name": "5-(TERT-BUTYL)-3-CHLORO-4-HYDROXYBENZALDEHYDE", "inchikey": "VRDIKTAXORPVGA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13ClO2/c1-11(2,3)8-4-7(6-13)5-9(12)10(8)14/h4-6,14H,1-3H3", "smiles": "O=CC1=CC(Cl)=C(O)C(=C1)C(C)(C)C"}, {"compound_id": 3221341, "pref_name": "2,3,3',5,5',6-HEXACHLOROBIPHENYL", "inchikey": "ZEATXTCWXKQPHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)10-11(17)8(15)4-9(16)12(10)18/h1-4H", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl"}, {"compound_id": 3213658, "pref_name": "DISULFIDE, 2,5-DIMETHYLPHENYL 3,5-DIMETHYLPHENYL", "inchikey": "CERCBEMZIKCJRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-5-6-14(4)16(10-11)18-17-15-8-12(2)7-13(3)9-15/h5-10H,1-4H3", "smiles": "Cc1cc(SSc2cc(C)cc(C)c2)c(C)cc1"}, {"compound_id": 2324331, "pref_name": "CIS-UROCANIC ACID", "inchikey": "LOIYMIARKYCTBW-UPHRSURJSA-N", "inchi": "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1-", "smiles": "O=C(O)/C=C\\c1c[nH]cn1"}, {"compound_id": 3258978, "pref_name": "CONIFERALDEHYDE", "inchikey": "DKZBBWMURDFHNE-NSCUHMNNSA-N", "inchi": "InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+", "smiles": "COC1=CC(C=CC=O)=CC=C1O"}, {"compound_id": 3200938, "pref_name": "2-[(DIISOPROPYL)AMINO]ETHYL 9H-XANTHENE-9-CARBOXYLATE", "inchikey": "SKMKGLSIZVBHQB-UHFFFAOYSA-N", "inchi": "InChI=1/C22H27NO3/c1-15(2)23(16(3)4)13-14-25-22(24)21-17-9-5-7-11-19(17)26-20-12-8-6-10-18(20)21/h5-12,15-16,21H,13-14H2,1-4H3", "smiles": "O=C(OCCN(C(C)C)C(C)C)C1C=2C=CC=CC2OC=3C=CC=CC31"}, {"compound_id": 2321478, "pref_name": "ZOMEPIRAC SODIUM", "inchikey": "ZJXLSCXDGPDZOL-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H14ClNO3.Na.2H2O/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10;;;/h3-7H,8H2,1-2H3,(H,18,19);;2*1H2/q;+1;;/p-1", "smiles": "Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.O.O.[Na+]"}, {"compound_id": 3244336, "pref_name": "P,P'-DICHLOROBENZHYDROL", "inchikey": "PHUYGURFBULKPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H", "smiles": "OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3233191, "pref_name": "METAMPICILLIN", "inchikey": "FZECHKJQHUVANE-MCYUEQNJSA-N", "inchi": "InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N=C)C(=O)O)C"}, {"compound_id": 3241596, "pref_name": "2-HYDROXY-1-(HYDROXYMETHYL)ETHYL BROMOACETATE", "inchikey": "VMINURGQAACCBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9BrO4/c6-1-5(9)10-4(2-7)3-8/h4,7-8H,1-3H2", "smiles": "OCC(CO)OC(=O)CBr"}, {"compound_id": 3249941, "pref_name": "2-METHOXY-N'-(2-(2-METHOXYETHOXY)ETHYL)BENZENE-1,4-DIAMINE", "inchikey": "JBVZTNGDRBICPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O3/c1-15-7-8-17-6-5-14-10-3-4-11(13)12(9-10)16-2/h3-4,9,14H,5-8,13H2,1-2H3", "smiles": "COCCOCCNc1cc(OC)c(N)cc1"}, {"compound_id": 3207188, "pref_name": "3,4-DIHYDRO-3-THIOXO-1,2,4-TRIAZIN-5(2H)-ONE", "inchikey": "HZPZCLDCTLLJTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3N3OS/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)", "smiles": "O=c1[nH]c(=S)[nH]nc1"}, {"compound_id": 3455610, "pref_name": "5-(3-HEXYLOXYPHENYL)-1-ISOPROPYLIMIDAZOLE", "inchikey": "UDQJDPVACOMRNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N2O/c1-4-5-6-7-11-21-17-10-8-9-16(12-17)18-13-19-14-20(18)15(2)3/h8-10,12-15H,4-7,11H2,1-3H3", "smiles": "CCCCCCOc1cccc(c1)c2cncn2C(C)C"}, {"compound_id": 3229658, "pref_name": "2-BROMO-5-FLUOROBENZONITRILE", "inchikey": "MDHNVHCZDCSTMS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3BrFN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H", "smiles": "N#CC1=CC(F)=CC=C1Br"}, {"compound_id": 3205923, "pref_name": "3-METHYLPENTANE", "inchikey": "PFEOZHBOMNWTJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3", "smiles": "CCC(C)CC"}, {"compound_id": 3457565, "pref_name": "4-{[1-(4-NITROPHENYL)-3-OXO-3-(2-OXO-2H-CHROMEN-3-YL)PROPYL]AMINO}BENZOIC ACID", "inchikey": "IYWQFMWLBSENKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N2O7/c28-22(20-13-17-3-1-2-4-23(17)34-25(20)31)14-21(15-7-11-19(12-8-15)27(32)33)26-18-9-5-16(6-10-18)24(29)30/h1-13,21,26H,14H2,(H,29,30)", "smiles": "OC(=O)c1ccc(NC(CC(=O)C2=Cc3ccccc3OC2=O)c4ccc(cc4)[N+](=O)[O-])cc1"}, {"compound_id": 3454537, "pref_name": "PHYLLOSTICTINE A", "inchikey": "SJSPSHPVPXPTPG-WCYNIRFRSA-N", "inchi": "InChI=1S/C17H27NO5/c1-4-18-15(21)13-11-10-23-17(22-3,14(11)20)12(19)8-6-5-7-9-16(13,18)2/h12,14,19-20H,4-10H2,1-3H3/b13-11-/t12-,14-,16+,17-/m0/s1", "smiles": "CCN1C(=O)\\C\\2=C\\3/CO[C@@](OC)([C@@H](O)CCCCC[C@@]12C)[C@H]3O"}, {"compound_id": 3255337, "pref_name": "[1-(BENZENESULFONYL)-1H-INDOL-2-YL]METHANOL", "inchikey": "LRYLVFIUTJMZBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3S/c17-11-13-10-12-6-4-5-9-15(12)16(13)20(18,19)14-7-2-1-3-8-14/h1-10,17H,11H2", "smiles": "C1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3C=C2CO"}, {"compound_id": 3450136, "pref_name": "1-(4-ETHOXYBUTOXY)-4-NEOPENTYLBENZENE", "inchikey": "PPSCUZGKELLVNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-5-18-12-6-7-13-19-16-10-8-15(9-11-16)14-17(2,3)4/h8-11H,5-7,12-14H2,1-4H3", "smiles": "CCOCCCCOc1ccc(CC(C)(C)C)cc1"}, {"compound_id": 3252915, "pref_name": "1-(DICHLOROMETHYL)-2-(TRICHLOROMETHYL)BENZENE", "inchikey": "UXMNSLMVCBBGCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl5/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H", "smiles": "ClC(Cl)c1ccccc1C(Cl)(Cl)Cl"}, {"compound_id": 3436369, "pref_name": "3-OTETRAACETYLGLUCOPYRANOSYLKARANJONOL", "inchikey": "QZEDOLXSTJRAJK-BVQNXLTESA-N", "inchi": "InChI=1S/C31H28O13/c1-15(32)38-14-23-27(39-16(2)33)29(40-17(3)34)30(41-18(4)35)31(42-23)44-28-24(36)21-10-11-22-20(12-13-37-22)26(21)43-25(28)19-8-6-5-7-9-19/h5-13,23,27,29-31H,14H2,1-4H3/t23-,27-,29+,30-,31+/m1/s1", "smiles": "CC(=O)OC[C@H]1O[C@@H](OC2=C(Oc3c(ccc4occc34)C2=O)c5ccccc5)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C"}, {"compound_id": 3428643, "pref_name": "PENTANEDIOIC ACID MONO-[(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-(4-CARBOXY-BUTYRYLOXYMETHYL)-1-ISOPROPENYL-5A,5B,8,8,11A-PENTAMETHYL-ICOSAHYDRO-CYCLOPENTA[A]CHRYSEN-9-YL] ESTER ", "inchikey": "ZDWDTKHKPQYEFD-FDFTVIMQSA-N", "inchi": "InChI=1S/C40H62O8/c1-25(2)26-16-21-40(24-47-33(45)12-8-10-31(41)42)23-22-38(6)27(35(26)40)14-15-29-37(5)19-18-30(48-34(46)13-9-11-32(43)44)36(3,4)28(37)17-20-39(29,38)7/h26-30,35H,1,8-24H2,2-7H3,(H,41,42)(H,43,44)/t26-,27+,28-,29+,30-,35+,37-,38+,39+,40+/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(COC(=O)CCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 3436785, "pref_name": "1-(7-(3,4-DIMETHOXYBENZYLIDENE)-3-(3,4-DIMETHOXYPHENYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOL-2-YL)ETHANONE", "inchikey": "KDKQZPWGLSOAOZ-QGOAFFKASA-N", "inchi": "InChI=1S/C26H30N2O5/c1-16(29)28-26(19-10-12-22(31-3)24(15-19)33-5)20-8-6-7-18(25(20)27-28)13-17-9-11-21(30-2)23(14-17)32-4/h9-15,20,26H,6-8H2,1-5H3/b18-13+", "smiles": "COc1ccc(\\C=C\\2/CCCC3C(N(N=C23)C(=O)C)c4ccc(OC)c(OC)c4)cc1OC"}, {"compound_id": 3259800, "pref_name": "2,3',4,5,5'-PENTABROMOBIPHENYL", "inchikey": "QGHFNPRLPWJMFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-7-1-6(2-8(14)3-7)9-4-11(16)12(17)5-10(9)15/h1-5H", "smiles": "BrC1=CC(=CC(Br)=C1)C1=CC(Br)=C(Br)C=C1Br"}, {"compound_id": 3444023, "pref_name": "3-ETHYL 5-ISOPROPYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "HMSCCUBVPVXWCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN3O4/c1-7-12-22-16(17(20)23-12)15-13(18(24)26-8-2)10(5)21-11(6)14(15)19(25)27-9(3)4/h9,15,21H,7-8H2,1-6H3,(H,22,23)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2[nH]c(CC)nc2Cl)C(=O)OC(C)C)C"}, {"compound_id": 3219630, "pref_name": "ILOMASTAT", "inchikey": "NITYDPDXAAFEIT-DYVFJYSZSA-N", "inchi": "InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1", "smiles": "CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C"}, {"compound_id": 3233456, "pref_name": "SODIUM 2-[ETHYL(3-METHYLPHENYL)AMINO]ETHANESULPHONATE", "inchikey": "UGVDMCBCPTXLJB-UHFFFAOYSA-M", "inchi": "InChI=1/C11H17NO3S.Na/c1-3-12(7-8-16(13,14)15)11-6-4-5-10(2)9-11;/h4-6,9H,3,7-8H2,1-2H3,(H,13,14,15);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCN(C1=CC=CC(=C1)C)CC"}, {"compound_id": 3220774, "pref_name": "1-(TERT-BUTYL)-6-METHYLNAPHTHALENE", "inchikey": "SQYCYQDFEIGGQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-11-8-9-13-12(10-11)6-5-7-14(13)15(2,3)4/h5-10H,1-4H3", "smiles": "Cc1cc2c(cc1)c(ccc2)C(C)(C)C"}, {"compound_id": 3219374, "pref_name": "2,2',3,3',5,5',6,6'-OCTABROMOBIPHENYL", "inchikey": "IQIHDBRYKJLECA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H", "smiles": "BrC1=CC(Br)=C(Br)C(=C1Br)C1=C(Br)C(Br)=CC(Br)=C1Br"}, {"compound_id": 3233419, "pref_name": "2-[(DIMETHYLAMINO)(3-METHOXYPHENYL)METHYL]CYCLOHEXAN-1-OL", "inchikey": "YGRVVAVXEZIIDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H25NO2/c1-17(2)16(14-9-4-5-10-15(14)18)12-7-6-8-13(11-12)19-3/h6-8,11,14-16,18H,4-5,9-10H2,1-3H3", "smiles": "OC1CCCCC1C(C=2C=CC=C(OC)C2)N(C)C"}, {"compound_id": 3446559, "pref_name": "N-(3-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLAMINO)-2,4-DINITRO-6-(TRIFLUOROMETHYL)PHENYL)CYANAMIDE", "inchikey": "WYAFBJUEEHGEJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H5ClF6N6O4/c15-7-1-5(13(16,17)18)3-23-12(7)25-10-8(26(28)29)2-6(14(19,20)21)9(24-4-22)11(10)27(30)31/h1-3,24H,(H,23,25)", "smiles": "[O-][N+](=O)c1cc(c(NC#N)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3429456, "pref_name": "BETA-SITOSTEROL", "inchikey": "KZJWDPNRJALLNS-VJSFXXLFSA-N", "inchi": "InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1", "smiles": "CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C"}, {"compound_id": 3447461, "pref_name": "2-NITROIMINO-1-[{(5,5-DIMETHYL)TETRAHYDRO-3-FURYL}METHYL]HEXAHYDROPYRIMIDINE", "inchikey": "XVIOYMUOWXOMCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N4O3/c1-11(2)6-9(8-18-11)7-14-5-3-4-12-10(14)13-15(16)17/h9H,3-8H2,1-2H3,(H,12,13)", "smiles": "CC1(C)CC(CN2CCCN/C/2=N\\[N+](=O)[O-])CO1"}, {"compound_id": 3195144, "pref_name": "SODIUM SARCOSINATE", "inchikey": "ZUFONQSOSYEWCN-UHFFFAOYSA-M", "smiles": "[Na+].CNCC([O-])=O"}, {"compound_id": 3257278, "pref_name": "ACRYLIC ACID, 1,6-HEXANEDIYLBIS[OXY(2-HYDROXY-3,1-PROPANEDIYL)]ESTER", "inchikey": "SUJXBUNMDOEWOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O8/c1-3-17(21)25-13-15(19)11-23-9-7-5-6-8-10-24-12-16(20)14-26-18(22)4-2/h3-4,15-16,19-20H,1-2,5-14H2", "smiles": "OC(COCCCCCCOCC(O)COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3438773, "pref_name": "DIMETHYL 4-{3-METHOXY-4-[2-(3-METHYLPIPERIDIN-1-YL)-2-OXOETHOXY]-PHENYL}-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "FGILMNITUPCUGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34N2O7/c1-15-8-7-11-28(13-15)21(29)14-35-19-10-9-18(12-20(19)32-4)24-22(25(30)33-5)16(2)27-17(3)23(24)26(31)34-6/h9-10,12,15,24,27H,7-8,11,13-14H2,1-6H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCCC(C)C3)c(OC)c2)C(=O)OC)C"}, {"compound_id": 3261944, "pref_name": "(Z)-THIOTHIXENE", "inchikey": "GFBKORZTTCHDGY-UWVJOHFNSA-N", "inchi": "InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-", "smiles": "CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1"}, {"compound_id": 3208754, "pref_name": "METHYL 2-BROMOTETRADECANOATE", "inchikey": "NTDPLPAGWMERRU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H29BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14H,3-13H2,1-2H3", "smiles": "O=C(OC)C(Br)CCCCCCCCCCCC"}, {"compound_id": 3239081, "pref_name": "BENZOIC ACID, 5-[(3-CARBOXY-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)[4-(DIETHYLAMINO)PHENYL]METHYL]-2-HYDROXY-3-METHYL-", "inchikey": "MHXLUBGHVIPIGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27NO6/c1-5-28(6-2)20-9-7-17(8-10-20)23(18-11-15(3)24(29)21(13-18)26(31)32)19-12-16(4)25(30)22(14-19)27(33)34/h7-14,29H,5-6H2,1-4H3,(H,31,32)(H,33,34)/b23-19-", "smiles": "CCN(CC)c1ccc(cc1)/C(=C/1C=C(C)C(=O)C(=C1)C(=O)O)/c1cc(C(=O)O)c(O)c(C)c1"}, {"compound_id": 2319853, "pref_name": "SULFAGUANIDINE", "inchikey": "BRBKOPJOKNSWSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)", "smiles": "N=C(N)NS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3204498, "pref_name": "A-METHYLCYCLOHEX-3-ENE-1-METHANOL", "inchikey": "ZBTVKVSHKXTLBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c1-7(9)8-5-3-2-4-6-8/h2-3,7-9H,4-6H2,1H3", "smiles": "OC(C)C1CC=CCC1"}, {"compound_id": 3203703, "pref_name": "CYCLOHEXANE, TRICOSYL-", "inchikey": "LUTRXSGNOWYTNZ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC1CCCCC1"}, {"compound_id": 3260188, "pref_name": "FORMIC ACID, BUTYL ESTER", "inchikey": "NMJJFJNHVMGPGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3", "smiles": "CCCCOC=O"}, {"compound_id": 3236468, "pref_name": "2-ETHYL-5,5-DIMETHYL-1,3-DIOXANE", "inchikey": "QSHOOPIYPOINNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-4-7-9-5-8(2,3)6-10-7/h7H,4-6H2,1-3H3", "smiles": "CCC1OCC(C)(C)CO1"}, {"compound_id": 3229619, "pref_name": "3-ACETYL-MERCAPTOHEXYL ACETATE", "inchikey": "GSJSVAFGVJLTNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O3S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11/h10H,4-7H2,1-3H3", "smiles": "CCCC(CCOC(=O)C)SC(=O)C"}, {"compound_id": 3223135, "pref_name": "DISODIUM 4-[[1-HYDROXY-6-(PHENYLAMINO)-3-SULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENESULPHONATE", "inchikey": "JYYIOFINPOMYMS-UHFFFAOYSA-L", "inchi": "InChI=1/C26H19N3O7S2.2Na/c30-26-19-11-10-18(27-17-6-2-1-3-7-17)14-16(19)15-24(38(34,35)36)25(26)29-28-22-12-13-23(37(31,32)33)21-9-5-4-8-20(21)22;;/h1-15,27,30H,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)c5ccc(N=Nc2c(cc1cc(ccc1c2O)Nc3ccccc3)S([O-])(=O)=O)c4ccccc45"}, {"compound_id": 2320379, "pref_name": "DUTETRABENAZINE", "inchikey": "MKJIEFSOBYUXJB-LIJFRPJRSA-N", "inchi": "InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/i3D3,4D3", "smiles": "[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CC(=O)C(CC(C)C)CN1CC2"}, {"compound_id": 3449117, "pref_name": "4-PHENYLBUTYL PHENYLCARBAMATE", "inchikey": "IQVZZJPUEJCNKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO2/c19-17(18-16-12-5-2-6-13-16)20-14-8-7-11-15-9-3-1-4-10-15/h1-6,9-10,12-13H,7-8,11,14H2,(H,18,19)", "smiles": "O=C(Nc1ccccc1)OCCCCc2ccccc2"}, {"compound_id": 3443318, "pref_name": "N-(-3-PHENYLALLYLIDENE)(PYRIDINE-3-YL)METHANAMINE", "inchikey": "YFQPWLSUCIMVRX-PVZXKMMOSA-N", "inchi": "InChI=1S/C15H14N2/c1-2-6-14(7-3-1)8-4-10-16-12-15-9-5-11-17-13-15/h1-11,13H,12H2/b8-4+,16-10+", "smiles": "C(\\N=C\\C=C\\c1ccccc1)c2cccnc2"}, {"compound_id": 3447332, "pref_name": "2-(2-CHLOROACETAMIDO)-N-(4-CHLOROBENZO[D]THIAZOL-2-YL)-3-(FURAN-2-YL)PROPANAMIDE", "inchikey": "FQMQYBHNDFGEDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl2N3O3S/c17-8-13(22)19-11(7-9-3-2-6-24-9)15(23)21-16-20-14-10(18)4-1-5-12(14)25-16/h1-6,11H,7-8H2,(H,19,22)(H,20,21,23)", "smiles": "ClCC(=O)NC(Cc1occc1)C(=O)Nc2nc3c(Cl)cccc3s2"}, {"compound_id": 3225847, "pref_name": "SUCCINIMIDO (((BENZYLOXY)CARBONYL)AMINO)ACETATE", "inchikey": "WSCWXNZWFZXKEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O6/c17-11-6-7-12(18)16(11)22-13(19)8-15-14(20)21-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,20)", "smiles": "O=C(CNC(=O)OCc1ccccc1)ON1C(=O)CCC1=O"}, {"compound_id": 3224888, "pref_name": "ETHYL 2-PHENYLETHYL OXALATE", "inchikey": "XWROHOGFYZQROV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-2-15-11(13)12(14)16-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "smiles": "CCOC(=O)C(=O)OCCc1ccccc1"}, {"compound_id": 3236138, "pref_name": "ETHYL BETA-ALANINATE HYDROCHLORIDE", "inchikey": "RJCGNNHKSNIUAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-2-8-5(7)3-4-6/h2-4,6H2,1H3", "smiles": "[Cl-].CCOC(=O)CCN.[H+]"}, {"compound_id": 3206886, "pref_name": "UREA, N'-(4-BROMOPHENYL)-N,N-DIMETHYL-", "inchikey": "GSNZNZUNAJCHDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)", "smiles": "CN(C)C(=O)Nc1ccc(Br)cc1"}, {"compound_id": 3219404, "pref_name": "SINEFUNGIN", "inchikey": "LMXOHSDXUQEUSF-YECHIGJVSA-N", "inchi": "InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1", "smiles": "C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O"}, {"compound_id": 3258720, "pref_name": "MECLOQUALONE", "inchikey": "SFITWQDBYUMAPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3", "smiles": "Cc1nc2c(cccc2)c(=O)n1c1c(Cl)cccc1"}, {"compound_id": 3233565, "pref_name": "N-[6-[2-(5-NITRO-2-FURYL)VINYL]PYRIDAZIN-3-YL]ACETAMIDE MONOHYDROCHLORIDE", "inchikey": "NJCILZCTUYOPQD-VEELZWTKSA-N", "inchi": "InChI=1/C12H10N4O4.ClH/c1-8(17)13-11-6-3-9(14-15-11)2-4-10-5-7-12(20-10)16(18)19;/h2-7H,1H3,(H,13,15,17);1H", "smiles": "Cl.O=C(NC1=NN=C(C=CC=2OC(=CC2)[N+](=O)[O-])C=C1)C"}, {"compound_id": 3238280, "pref_name": "ETHANEDIOIC ACID, DIMETHYL ESTER", "inchikey": "LOMVENUNSWAXEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3", "smiles": "COC(=O)C(=O)OC"}, {"compound_id": 2123963, "pref_name": "FELBAMATE", "inchikey": "WKGXYQFOCVYPAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)", "smiles": "NC(=O)OCC(COC(N)=O)c1ccccc1"}, {"compound_id": 3234965, "pref_name": "2-AMINO-6-FLUOROBENZOTHIAZOLE", "inchikey": "CJLUXPZQUXVJNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)", "smiles": "Nc1sc2cc(F)ccc2n1"}, {"compound_id": 3244580, "pref_name": "2-(4-TERT-BUTYLBENZYL)PROPIONALDEHYDE", "inchikey": "SDQFDHOLCGWZPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)C=O"}, {"compound_id": 3428376, "pref_name": "TERT-BUTYL 4'-((1-(5-(BUTYLCARBAMOYL)-2-(TRIFLUOROMETHYL)PHENYL)-5-OXO-3-PROPYL-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "GQEYIVWYNBRECD-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H39F4N5O6S/c1-6-8-18-40-31(45)23-16-17-26(35(37,38)39)28(20-23)44-33(47)43(30(41-44)11-7-2)21-24-15-14-22(19-27(24)36)25-12-9-10-13-29(25)51(48,49)42-32(46)50-34(3,4)5/h9-10,12-17,19-20H,6-8,11,18,21H2,1-5H3,(H,40,45)(H,42,46)", "smiles": "CCCCNC(=O)c1ccc(c(c1)N2N=C(CCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O)C(F)(F)F"}, {"compound_id": 3247587, "pref_name": "SODIUM 2-(4-(3-METHYL-4-(PHENYLSULPHONYLOXY)PHENYLAZO)PHENYLIMINO)-5-NITROBENZENESULPHONATE", "inchikey": "ZXGIHDNEIWPDFW-LTRPLHCISA-M", "inchi": "InChI=1/C17H14N2O5S.Na/c1-24-15-9-5-4-8-13(15)18-19-14-10-16(25(21,22)23)11-6-2-3-7-12(11)17(14)20;/h2-10,20H,1H3,(H,21,22,23);/q;+1/p-1", "smiles": "[Na+].O=S(=O)(O)C1=CC(N=NC=2C=CC=CC2OC)=C([O-])C=3C=CC=CC31"}, {"compound_id": 3241298, "pref_name": "2-(1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-7H-PURIN-7-YL)ETHYL 4-(DIETHYLAMINO)-4-OXOBUTYRATE", "inchikey": "KCFIDDRVZLDJEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N5O5/c1-5-21(6-2)12(23)7-8-13(24)27-10-9-22-11-18-15-14(22)16(25)20(4)17(26)19(15)3/h11H,5-10H2,1-4H3", "smiles": "CCN(CC)C(=O)CCC(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C"}, {"compound_id": 3208091, "pref_name": "N-(2-CHLOROETHYL)-N-ETHYLANILINE", "inchikey": "DBDNQNARCHWMSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClN/c1-2-12(9-8-11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "smiles": "CCN(CCCl)c1ccccc1"}, {"compound_id": 3196351, "pref_name": "UNDEC-8-ENOL", "inchikey": "HPILEMWCRGJTJG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h3-4,12H,2,5-11H2,1H3", "smiles": "OCCCCCCCC=CCC"}, {"compound_id": 3196731, "pref_name": "1-PROPANONE, 2-METHYL-1-(4-METHYLPHENYL)-", "inchikey": "VLKIRFAISMBUCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-8(2)11(12)10-6-4-9(3)5-7-10/h4-8H,1-3H3", "smiles": "CC(C)C(=O)c1ccc(C)cc1"}, {"compound_id": 3442652, "pref_name": "2-AMINO-4-(2-CHLOROQUINOLIN-3-YL)-6-[(4-METHYLPHENYL)SULFANYL]PYRIDINE-3,5-DICARBONITRILE", "inchikey": "DOKJTCDTZBQCCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14ClN5S/c1-13-6-8-15(9-7-13)30-23-18(12-26)20(17(11-25)22(27)29-23)16-10-14-4-2-3-5-19(14)28-21(16)24/h2-10H,1H3,(H2,27,29)", "smiles": "Cc1ccc(Sc2nc(N)c(C#N)c(c3cc4ccccc4nc3Cl)c2C#N)cc1"}, {"compound_id": 3234365, "pref_name": "N-[3-(TRIFLUOROMETHYL)PHENYL]FORMAMIDE", "inchikey": "PPECHNDWLRNHEA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-5H,(H,12,13)", "smiles": "O=CNC1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 3456333, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(5-METHYL-4,5-DIHYDROISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "MKHJAZUMFJTUST-XTQSDGFTSA-N", "inchi": "InChI=1S/C21H24N2O3/c1-14-9-10-15(2)20(11-14)25-13-17-7-5-6-8-18(17)21(23-24-4)19-12-16(3)26-22-19/h5-11,16H,12-13H2,1-4H3/b23-21+", "smiles": "CO\\N=C(\\C1=NOC(C)C1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3246259, "pref_name": "METHENOLONE ENANTHATE", "inchikey": "TXUICONDJPYNPY-FRXWOFFRSA-N", "inchi": "InChI=1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3/t19-,21-,22-,23-,24-,26-,27-/m0/s1", "smiles": "CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4C3(C(=CC(=O)C4)C)C)C"}, {"compound_id": 3221634, "pref_name": "N-[5-(2-PROPYNYLTHIO)-1,3,4-THIADIAZOL-2-YL]ACETAMIDE", "inchikey": "LDXGTEYZWFCVMC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7N3OS2/c1-3-4-12-7-10-9-6(13-7)8-5(2)11/h1H,4H2,2H3,(H,8,9,11)", "smiles": "O=C(NC1=NN=C(S1)SCC#C)C"}, {"compound_id": 3221711, "pref_name": "TRIMETHYLSILYLOXY-1,1,1,5,5,5-HEXAMETHYL-3-((PERFLUOROHEXYL)ETHYL)TRISILOXANE", "inchikey": "ODHLIRVOARWQJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H31F13O3Si4/c1-34(2,3)31-37(32-35(4,5)6,33-36(7,8)9)11-10-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h10-11H2,1-9H3", "smiles": "C[Si](C)(C)O[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C"}, {"compound_id": 3438628, "pref_name": "N-(BENZYLCARBAMOYL)-4-(6-OXO-3-(4-PHENOXYPHENYL)-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)BENZENESULFONAMIDE", "inchikey": "HIWRTEHPNLPTLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N4O5S/c35-29-20-19-28(23-11-15-26(16-12-23)39-25-9-5-2-6-10-25)32-34(29)24-13-17-27(18-14-24)40(37,38)33-30(36)31-21-22-7-3-1-4-8-22/h1-18H,19-21H2,(H2,31,33,36)", "smiles": "O=C(NCc1ccccc1)NS(=O)(=O)c2ccc(cc2)N3N=C(CCC3=O)c4ccc(Oc5ccccc5)cc4"}, {"compound_id": 3434941, "pref_name": "N-((2-(TERT-BUTYLCARBAMOYL)-4-CHLORO-6-METHYLPHENYL)CARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "PWBSCBYVLITLIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21Cl2F3N6O3/c1-11-8-12(24)9-13(19(35)32-22(2,3)4)17(11)30-21(37)31-20(36)15-10-16(23(26,27)28)33-34(15)18-14(25)6-5-7-29-18/h5-10H,1-4H3,(H,32,35)(H2,30,31,36,37)", "smiles": "Cc1cc(Cl)cc(C(=O)NC(C)(C)C)c1NC(=O)NC(=O)c2cc(nn2c3ncccc3Cl)C(F)(F)F"}, {"compound_id": 2321963, "pref_name": "DRINABANT", "inchikey": "IQQBRKLVEALROM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20Cl2F2N2O2S/c1-32(30,31)29(21-11-19(26)10-20(27)12-21)22-13-28(14-22)23(15-2-6-17(24)7-3-15)16-4-8-18(25)9-5-16/h2-12,22-23H,13-14H2,1H3", "smiles": "CS(=O)(=O)N(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1"}, {"compound_id": 3231670, "pref_name": "TRIS(DIBROMOPHENYL) PHOSPHATE", "inchikey": "LRSNDFOWYYKLHB-UHFFFAOYSA-N", "inchi": "InChI=1/C18H9Br6O4P/c19-10-4-1-7-13(16(10)22)26-29(25,27-14-8-2-5-11(20)17(14)23)28-15-9-3-6-12(21)18(15)24/h1-9H", "smiles": "O=P(OC=1C=CC=C(Br)C1Br)(OC=2C=CC=C(Br)C2Br)OC=3C=CC=C(Br)C3Br"}, {"compound_id": 3209798, "pref_name": "ISOPROPYL METHACRYLATE", "inchikey": "BOQSSGDQNWEFSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-5(2)7(8)9-6(3)4/h6H,1H2,2-4H3", "smiles": "CC(C)OC(=O)C(=C)C"}, {"compound_id": 3221527, "pref_name": "4-[(DIMETHYLPHENYL)AZO]-1-NAPHTHOL", "inchikey": "BBIIRLWNQVIANV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N2O/c1-12-6-5-9-16(13(12)2)19-20-17-10-11-18(21)15-8-4-3-7-14(15)17/h3-11,21H,1-2H3", "smiles": "OC1=CC=C(N=NC2=CC=CC(=C2C)C)C=3C=CC=CC13"}, {"compound_id": 3202843, "pref_name": "BENSALAN", "inchikey": "SHZKJIKDCJBWRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Br3NO2/c15-9-3-1-8(2-4-9)7-18-14(20)11-5-10(16)6-12(17)13(11)19/h1-6,19H,7H2,(H,18,20)", "smiles": "Oc1c(Br)cc(Br)cc1C(=O)NCc2ccc(Br)cc2"}, {"compound_id": 3451434, "pref_name": "N-CYCLOOCTYL-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "SBOTWWKABWETQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3S/c22-18(19-16-11-7-2-1-3-8-12-16)21-14-13-17(20-21)15-9-5-4-6-10-15/h4-6,9-10,16H,1-3,7-8,11-14H2,(H,19,22)", "smiles": "S=C(NC1CCCCCCC1)N2CCC(=N2)c3ccccc3"}, {"compound_id": 3437067, "pref_name": "1-(4-BROMOBENZYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-6,8-DIOL HYDROBROMIDE", "inchikey": "LUSFIVNKKCDFDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16BrNO2.BrH/c17-12-3-1-10(2-4-12)7-14-16-11(5-6-18-14)8-13(19)9-15(16)20;/h1-4,8-9,14,18-20H,5-7H2;1H", "smiles": "Br.Oc1cc(O)c2C(Cc3ccc(Br)cc3)NCCc2c1"}, {"compound_id": 3257268, "pref_name": "DOCOSANAMIDE", "inchikey": "ORAWFNKFUWGRJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H2,23,24)", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(N)=O"}, {"compound_id": 3231834, "pref_name": "TERT-BUTYL 4'-(BROMOMETHYL)BIPHENYL-2-CARBOXYLATE", "inchikey": "YHXCWNQNVMAENQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19BrO2/c1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14/h4-11H,12H2,1-3H3", "smiles": "CC(C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(CBr)C=C1"}, {"compound_id": 3455002, "pref_name": "N1-(3-CHLORO-2-METHYLPHENYL)-3-IODO-N2-ISOPROPYLPHTHALAMIDE", "inchikey": "RCYSWVFPJSAKSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClIN2O2/c1-10(2)21-18(24)16-12(6-4-8-14(16)20)17(23)22-15-9-5-7-13(19)11(15)3/h4-10H,1-3H3,(H,21,24)(H,22,23)", "smiles": "CC(C)NC(=O)c1c(I)cccc1C(=O)Nc2cccc(Cl)c2C"}, {"compound_id": 3236980, "pref_name": "(S)-3-HYDROXY-GAMMA-BUTYROLACTONE", "inchikey": "FUDDLSHBRSNCBV-UHFFFAOYSA-N", "inchi": "InChI=InChI=1S/C4H6O3/c5-3-1-4(6)7-2-3/h3,5H,1-2H2/t3-/m0/s1", "smiles": "O[C@@H]1COC(=O)C1"}, {"compound_id": 3434366, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-(2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "ZYRONCLCBJGAQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H17ClF4N6O3/c27-20-6-3-15(11-34-20)12-35-7-8-36-23(17-10-16(26(29,30)31)4-5-18(17)28)25(13-32,14-33)21(19-2-1-9-40-19)22(24(35)36)37(38)39/h1-6,9-11,21,23H,7-8,12H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4cc(ccc4F)C(F)(F)F)C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3203017, "pref_name": "1H-INDOLE-3-CARBOXALDEHYDE, 2-METHYL-", "inchikey": "CYZIVXOEJNAIBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3", "smiles": "Cc1c(C=O)c2c([nH]1)cccc2"}, {"compound_id": 3228584, "pref_name": "[EPOXYADDA5]MC-LR", "inchikey": "ULEIGMUDFOUZQL-MGVLZLMXSA-N", "inchi": "InChI=1S/C49H74N10O13/c1-25(2)23-35-45(66)58-38(47(69)70)28(5)41(62)55-33(17-14-22-52-48(50)51)44(65)54-32(20-21-49(8)39(72-49)27(4)36(71-10)24-31-15-12-11-13-16-31)26(3)40(61)56-34(46(67)68)18-19-37(60)59(9)30(7)43(64)53-29(6)42(63)57-35/h11-13,15-16,20-21,25-29,32-36,38-39H,7,14,17-19,22-24H2,1-6,8-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b21-20+/t26-,27+,28-,29+,32-,33-,34+,35-,36-,38+,39?,49?/m0/s1", "smiles": "O=C(O)[C@@H]1NC(=O)[C@@H](C)[C@H](/C=C/C2(C)OC2[C@H](C)[C@@H](OC)Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC1)C(=O)O"}, {"compound_id": 3435418, "pref_name": "3-((2-FLUOROPHENYL)DISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "UJKHMTRTRBERGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6FN3S2/c9-6-3-1-2-4-7(6)13-14-8-10-5-11-12-8/h1-5H,(H,10,11,12)", "smiles": "Fc1ccccc1SSc2nc[nH]n2"}, {"compound_id": 3432736, "pref_name": "(E)-3-BENZO[1,3]DIOXOL-5-YL-1-(4-NITROPHENYL)-PROPENONE ", "inchikey": "DTDFMPACMOAVIO-XVNBXDOJSA-N", "inchi": "InChI=1S/C16H11NO5/c18-14(12-4-8-15-16(9-12)22-10-21-15)7-3-11-1-5-13(6-2-11)17(19)20/h1-9H,10H2/b7-3+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\C(=O)c2ccc3OCOc3c2)cc1"}, {"compound_id": 3447400, "pref_name": "(E/Z)-(2-((2,6-DICHLOROPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "YBIDQPXAMBTHCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N2O3/c1-23-22-17(16-9-10-25-21-16)13-6-3-2-5-12(13)11-24-18-14(19)7-4-8-15(18)20/h2-10H,11H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3c(Cl)cccc3Cl"}, {"compound_id": 3258915, "pref_name": "ETHYL 3,5-DIMETHOXYBENZOATE", "inchikey": "OKZIFGAAWSUMHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-4-15-11(12)8-5-9(13-2)7-10(6-8)14-3/h5-7H,4H2,1-3H3", "smiles": "CCOC(=O)c1cc(OC)cc(OC)c1"}, {"compound_id": 3205367, "pref_name": "2-NAPHTHALENESULFONIC ACID, 5-AMINO-6-METHOXY-", "inchikey": "OXQJOAGKNHVOAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO4S/c1-16-10-5-2-7-6-8(17(13,14)15)3-4-9(7)11(10)12/h2-6H,12H2,1H3,(H,13,14,15)", "smiles": "COc1c(N)c2c(cc1)cc(cc2)S(=O)(=O)O"}, {"compound_id": 3242518, "pref_name": "SULFURIC ACID, CALCIUM SALT, HYDRATE (1:1:2)", "inchikey": "PASHVRUKOFIRIK-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2/q+2;;;/p-2", "smiles": "O.O.[Ca++].[O-]S([O-])(=O)=O"}, {"compound_id": 3225586, "pref_name": "(R)-4-HYDROXY-5-METHYLFURAN-2(5H)-ONE", "inchikey": "JGAAAWQBYJNOIW-GSVOUGTGSA-N", "inchi": "InChI=1/C5H6O3/c1-3-4(6)2-5(7)8-3/h2-3,6H,1H3", "smiles": "O=C1OC(C(O)=C1)C"}, {"compound_id": 3460018, "pref_name": "(2Z,4Z)-N-(3-FLUOROPHENYL)-8-METHOXY-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "VOZNJCDSEGDFFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13FN4OS/c1-24-15-5-6-16-11(8-15)7-12-10-20-23-18(25-17(12)22-16)21-14-4-2-3-13(19)9-14/h2-10H,1H3,(H,21,23)", "smiles": "COc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4cccc(F)c4"}, {"compound_id": 3223183, "pref_name": "ETHANOL, 2-[[2-METHYL-4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]-", "inchikey": "XPNPVCPVYKXTJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N4O3/c1-11-10-13(4-7-15(11)16-8-9-20)18-17-12-2-5-14(6-3-12)19(21)22/h2-7,10,16,20H,8-9H2,1H3/b18-17+", "smiles": "Cc1c(NCCO)ccc(c1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 2123810, "pref_name": "EMEDASTINE DIFUMARATE", "inchikey": "FWLKKPKZQYVAFR-LVEZLNDCSA-N", "inchi": "InChI=1S/C17H26N4O.2C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+", "smiles": "CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3437787, "pref_name": "3,7-DIMETHYL-2-(4-MORPHOLINYLCARBONYL)-4H-1,4-BENZOTHIAZINE", "inchikey": "HUGWAZSSYZNYQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O2S/c1-10-3-4-12-13(9-10)20-14(11(2)16-12)15(18)17-5-7-19-8-6-17/h3-4,9,16H,5-8H2,1-2H3", "smiles": "CC1=C(Sc2cc(C)ccc2N1)C(=O)N3CCOCC3"}, {"compound_id": 3460595, "pref_name": "(S)-2-(1,3-DIHYDROISOINDOL-2-YL)-4-METHYLPENTANOIC ACID", "inchikey": "URIFNSVWWFPORM-ZDUSSCGKSA-N", "inchi": "InChI=1S/C14H19NO2/c1-10(2)7-13(14(16)17)15-8-11-5-3-4-6-12(11)9-15/h3-6,10,13H,7-9H2,1-2H3,(H,16,17)/t13-/m0/s1", "smiles": "CC(C)C[C@H](N1Cc2ccccc2C1)C(=O)O"}, {"compound_id": 3238328, "pref_name": "N-DEMETHYLENCAINIDE", "inchikey": "QLMVRMLCNYDKJN-UHFFFAOYNA-N", "inchi": "InChI=1S/C21H26N2O2/c1-25-19-13-10-17(11-14-19)21(24)23-20-8-3-2-6-16(20)9-12-18-7-4-5-15-22-18/h2-3,6,8,10-11,13-14,18,22H,4-5,7,9,12,15H2,1H3,(H,23,24)/t18-/m0/s1", "smiles": "COc1ccc(cc1)C(=O)Nc1ccccc1CC[C@@H]1CCCCN1"}, {"compound_id": 3215066, "pref_name": "2-((2-(2-HYDROXYETHOXY)ETHYL)THIO)ETHANOL", "inchikey": "LXGFOHOXYOCIDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3S/c7-1-3-9-4-6-10-5-2-8/h7-8H,1-6H2", "smiles": "OCCOCCSCCO"}, {"compound_id": 3201392, "pref_name": "1-(FURFURYLOXY)PROPAN-2-OL", "inchikey": "YVAQESYVWRGTLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O3/c1-7(9)5-10-6-8-3-2-4-11-8/h2-4,7,9H,5-6H2,1H3", "smiles": "OC(C)COCC=1OC=CC1"}, {"compound_id": 3256887, "pref_name": "1-(5,5-DIMETHYLCYCLOHEX-1-EN-1-YL)HEX-4-EN-1-ONE", "inchikey": "HGDOXCOJACXMSA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-4-5-6-9-13(15)12-8-7-10-14(2,3)11-12/h4-5,8H,6-7,9-11H2,1-3H3", "smiles": "O=C(C1=CCCC(C)(C)C1)CCC=CC"}, {"compound_id": 3248357, "pref_name": "1-ETHYLPENTYLAMINE", "inchikey": "SRMHHEPXZLWKOK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H17N/c1-3-5-6-7(8)4-2/h7H,3-6,8H2,1-2H3", "smiles": "NC(CC)CCCC"}, {"compound_id": 3225644, "pref_name": "PERFLUORODECYLPHOSPHONIC ACID (PFDPA)", "inchikey": "CTGNCBOZEMOASL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H2F21O3P/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34/h(H2,32,33,34)", "smiles": "C(C(C(C(C(C(F)(F)P(=O)(O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3201823, "pref_name": "OXALOHYDRAZIDE", "inchikey": "SWRGUMCEJHQWEE-UHFFFAOYSA-N", "inchi": "InChI=1/C2H6N4O2/c3-5-1(7)2(8)6-4/h3-4H2,(H,5,7)(H,6,8)", "smiles": "O=C(NN)C(=O)NN"}, {"compound_id": 3427372, "pref_name": "DESOXYPODOPHYLLOTOXIN", "inchikey": "ZGLXUQQMLLIKAN-SVIJTADQSA-N", "inchi": "InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24"}, {"compound_id": 3250982, "pref_name": "CARBOFURAN", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)", "smiles": "CC1(Cc2cccc(c2O1)OC(=O)NC)C"}, {"compound_id": 3441461, "pref_name": "1-(6-CHLORO-3-PYRIDINEMETHYL)-5-(2-ETHOXYCARBONYLETHYL)-1,3,5-HEXAHYDROTRIAZINE-2-N-NITROIMINE", "inchikey": "MXUYXCFZDSCAKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19ClN6O4/c1-2-25-13(22)5-6-19-9-17-14(18-21(23)24)20(10-19)8-11-3-4-12(15)16-7-11/h3-4,7H,2,5-6,8-10H2,1H3,(H,17,18)", "smiles": "CCOC(=O)CCN1CN\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1"}, {"compound_id": 3249287, "pref_name": "(2Z)-3-METHYL-4-METHYLIDENEOCT-2-ENE", "inchikey": "RBGFLIOXJWFKKX-YVMONPNESA-N", "inchi": "InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5-", "smiles": "CCCCOC(=O)C(/C)=CC"}, {"compound_id": 3248299, "pref_name": "4-ETHYLTOLUENE", "inchikey": "JRLPEMVDPFPYPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3", "smiles": "CCc1ccc(C)cc1"}, {"compound_id": 3430335, "pref_name": "N-(BENZO[B]THIOPHEN-2-YLMETHYL)-2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "DLWFZKKISURUAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F3N3O2S2/c1-31(28,29)16-8-6-13(7-9-16)20-26-18(21(22,23)24)11-19(27-20)25-12-15-10-14-4-2-3-5-17(14)30-15/h2-11H,12H2,1H3,(H,25,26,27)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NCc3cc4ccccc4s3)cc(n2)C(F)(F)F"}, {"compound_id": 3436893, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3-METHYL-4-(2''-METHYLPHENYLHYDRAZONO)-2-PYRAZOLIN-5-ONE", "inchikey": "VSEDMKLEGULBLI-CJLVFECKSA-N", "inchi": "InChI=1S/C18H14ClN5OS/c1-10-5-3-4-6-13(10)21-22-16-11(2)23-24(17(16)25)18-20-14-8-7-12(19)9-15(14)26-18/h3-9,21H,1-2H3/b22-16+", "smiles": "CC1=NN(C(=O)/C/1=N/Nc2ccccc2C)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3253864, "pref_name": "2,3,4,5-TETRAMETHYLPYRIDINE", "inchikey": "BKCIQPUIDHPJSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-6-5-10-9(4)8(3)7(6)2/h5H,1-4H3", "smiles": "Cc1cnc(C)c(C)c1C"}, {"compound_id": 3459345, "pref_name": "6-((1-(2-BROMOPHENYL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-9-FLUORO-6H-INDOLO[2,3-B]QUINOXALINE", "inchikey": "HNSOXACJPAROMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14BrFN6/c24-17-5-1-4-8-21(17)31-13-15(28-29-31)12-30-20-10-9-14(25)11-16(20)22-23(30)27-19-7-3-2-6-18(19)26-22/h1-11,13H,12H2", "smiles": "Fc1ccc2c(c1)c3nc4ccccc4nc3n2Cc5cn(nn5)c6ccccc6Br"}, {"compound_id": 3454874, "pref_name": "N-(2-METHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)BIPHENYL-2-AMINE", "inchikey": "PFRHGPYAEYFAGB-QURGRASLSA-N", "inchi": "InChI=1S/C21H17N3S/c1-24-20(17-12-6-3-7-13-17)23-21(25-24)22-19-15-9-8-14-18(19)16-10-4-2-5-11-16/h2-15H,1H3/b22-21+", "smiles": "CN1S\\C(=N\\c2ccccc2c3ccccc3)\\N=C1c4ccccc4"}, {"compound_id": 3448377, "pref_name": "BENSULTAP", "inchikey": "YFXPPSKYMBTNAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3", "smiles": "CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c2ccccc2"}, {"compound_id": 3234636, "pref_name": "3-(3-THIENYL)-DL-ALANINE", "inchikey": "VOIZSAUUYAGTMS-LURJTMIESA-N", "inchi": "InChI=1/C7H9NO2S/c8-6(7(9)10)3-5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)", "smiles": "O=C(O)C(N)CC1=CSC=C1"}, {"compound_id": 3438848, "pref_name": "4-[9-(3,4-DIMETHOXY-PHENYL)-8-OXO-7,9-DIHYDRO-8H-4-OXA-1-THIA-3,5,7-TRIAZA-CYCLOPENTA[B]NAPHTHALEN-2-YLAMINO]-BENZENESULFONAMIDE", "inchikey": "HCCRAFRRZDBTRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N5O6S2/c1-31-14-8-3-11(9-15(14)32-2)16-17-19(28)24-10-25-20(17)33-21-18(16)34-22(27-21)26-12-4-6-13(7-5-12)35(23,29)30/h3-10,16H,1-2H3,(H,26,27)(H2,23,29,30)(H,24,25,28)", "smiles": "COc1ccc(cc1OC)C2C3=C(Oc4nc(Nc5ccc(cc5)S(=O)(=O)N)sc24)N=CNC3=O"}, {"compound_id": 3430164, "pref_name": "2-(2-(3-CHLORO-4-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "KFLBTXCHQKSJKT-GFMRDNFCSA-N", "inchi": "InChI=1S/C20H19ClFN3OS/c1-3-13-4-6-14(7-5-13)23-19(26)11-16-12-27-20(25(16)2)24-15-8-9-18(22)17(21)10-15/h4-10,12H,3,11H2,1-2H3,(H,23,26)/b24-20-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(F)c(Cl)c3)\\N2C)cc1"}, {"compound_id": 3430675, "pref_name": "3-(2-(HYDROXYIMINO)PROPOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "COSKMEZTSHZVQB-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H15NO4/c1-12(19-21)11-22-18-16(20)14-9-5-6-10-15(14)23-17(18)13-7-3-2-4-8-13/h2-10,21H,11H2,1H3/b19-12+", "smiles": "C\\C(=N/O)\\COC1=C(Oc2ccccc2C1=O)c3ccccc3"}, {"compound_id": 3426706, "pref_name": "3-(2-PIPERIDIN-1-YL-ETHYL)-6-PROPYL-3H-BENZOTHIAZOL-2-ONE ", "inchikey": "YFOWKTXUYSMIRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2OS/c1-2-6-14-7-8-15-16(13-14)21-17(20)19(15)12-11-18-9-4-3-5-10-18/h7-8,13H,2-6,9-12H2,1H3", "smiles": "CCCc1ccc2N(CCN3CCCCC3)C(=O)Sc2c1"}, {"compound_id": 3460460, "pref_name": "5-(2-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "SJFKHHFKWRBZQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4O3/c1-26-16-4-2-15(3-5-16)24-10-8-23(9-11-24)12-13-27-17-6-7-18-19(14-17)22-20(25)21-18/h2-7,14H,8-13H2,1H3,(H2,21,22,25)", "smiles": "COc1ccc(cc1)N2CCN(CCOc3ccc4NC(=O)Nc4c3)CC2"}, {"compound_id": 2127610, "pref_name": "OMARIGLIPTIN", "inchikey": "MKMPWKUAHLTIBJ-ISTRZQFTSA-N", "inchi": "InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1", "smiles": "CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2"}, {"compound_id": 2319314, "pref_name": "HYDROMETHYLTHIONINE", "inchikey": "QTWZICCBKBYHDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,17H,1-4H3", "smiles": "CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2"}, {"compound_id": 3256212, "pref_name": "2-PROPYLPENT-4-ENOIC ACID", "inchikey": "UMYDNZXEHYSVFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)", "smiles": "CCCC(CC=C)C(O)=O"}, {"compound_id": 3455423, "pref_name": "2-BUTYL-6-METHOXY-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "PXQKWOIVEGDTSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27NO3/c1-3-4-8-14-16(18)13(11-15(19-2)20-14)12-17-9-6-5-7-10-17/h11,14-15H,3-10,12H2,1-2H3", "smiles": "CCCCC1OC(OC)C=C(CN2CCCCC2)C1=O"}, {"compound_id": 2319567, "pref_name": "APAZONE", "inchikey": "MPHPHYZQRGLTBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3", "smiles": "CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O"}, {"compound_id": 3235573, "pref_name": "ETHANOL, 2,2'-[1,4-CYCLOHEXANEDIYLBIS(OXY)]BIS-", "inchikey": "LBTDHCQNAQRHCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O4/c11-5-7-13-9-1-2-10(4-3-9)14-8-6-12/h9-12H,1-8H2/t9-,10+", "smiles": "OCCOC1CCC(CC1)OCCO"}, {"compound_id": 2125439, "pref_name": "THALIDOMIDE", "inchikey": "UEJJHQNACJXSKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)", "smiles": "O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1"}, {"compound_id": 3431934, "pref_name": "SID103061888 ", "inchikey": "UBSBRLFVQKHLPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O3/c14-10(15)7-6-9-12-11(13-16-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)", "smiles": "OC(=O)CCc1onc(n1)c2ccccc2"}, {"compound_id": 3236675, "pref_name": "1,25-DIHYDROXY-9,10,14-TRIMETHYL-20,24-EPOXY-4,9-CYCLO-9,10-SECOCHOLEST-5-EN-11-ONE (GRATIOGENIN)", "inchikey": "DJFUSGZOFOKWFY-HVNJZMCDSA-N", "inchi": "InChI=1S/C30H48O4/c1-25(2)18-9-11-21-27(5)15-13-20(29(7)16-14-24(34-29)26(3,4)33)28(27,6)17-23(32)30(21,8)19(18)10-12-22(25)31/h9,19-22,24,31,33H,10-17H2,1-8H3/t19-,20+,21+,22+,24+,27+,28-,29+,30+/m1/s1", "smiles": "C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C"}, {"compound_id": 3207498, "pref_name": "2,4-DIBROMOSTYRENE", "inchikey": "NTHFKMZKTASAMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br2/c1-2-6-3-4-7(9)5-8(6)10/h2-5H,1H2", "smiles": "Brc1cc(Br)c(C=C)cc1"}, {"compound_id": 3194495, "pref_name": "BENZENEACETIC ACID, 3,5-DIIODO-4-(4-HYDROXY-3-(1-METHYLETHYL)PHENOXY)-", "inchikey": "KSZBMSJSJFZGRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16I2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)", "smiles": "CC(C)c1cc(Oc2c(I)cc(CC(=O)O)cc2I)ccc1O"}, {"compound_id": 3194127, "pref_name": "2,5-CYCLOHEXADIENE-1,4-DIONE, 2,6-DICHLORO-", "inchikey": "JCARTGJGWCGSSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H", "smiles": "ClC1=CC(=O)C=C(Cl)C1=O"}, {"compound_id": 2123806, "pref_name": "ELTROMBOPAG OLAMINE", "inchikey": "PLILLUUXAVKBPY-SBIAVEDLSA-N", "inchi": "InChI=1S/C25H22N4O4.2C2H7NO/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;2*3-1-2-4/h4-13,26,30H,1-3H3,(H,32,33);2*4H,1-3H2/b27-22-;;", "smiles": "CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\\Nc1cccc(-c2cccc(C(=O)O)c2)c1O.NCCO.NCCO"}, {"compound_id": 3446534, "pref_name": "6-ISOPROPYL-2-PHENETHYLOXY-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "SRVYKAVTMRXPFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21O3PS/c1-14(2)16-8-9-18-17(12-16)13-20-22(23,21-18)19-11-10-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3", "smiles": "CC(C)c1ccc2OP(=S)(OCCc3ccccc3)OCc2c1"}, {"compound_id": 3241344, "pref_name": "TRICOSYL 5-OXO-L-PROLINATE", "inchikey": "PGSABEJBUAHFIK-SANMLTNESA-N", "inchi": "InChI=1S/C28H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-32-28(31)26-23-24-27(30)29-26/h26H,2-25H2,1H3,(H,29,30)/t26-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1"}, {"compound_id": 3220025, "pref_name": "4(1H)-QUINAZOLINONE, 2-(2-HYDROXYPHENYL)-", "inchikey": "OVVWPYNVWLHEGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O2/c17-12-8-4-2-6-10(12)13-15-11-7-3-1-5-9(11)14(18)16-13/h1-8,17H,(H,15,16,18)", "smiles": "OC1=C(C=CC=C1)C1=NC(=O)C2=CC=CC=C2N1"}, {"compound_id": 3458348, "pref_name": "4-{3-[4-(2,4-FLUORO-BENZYL)-PIPERIZIN-1-YL]-PROPOXY}-7-METHOXY-3-PHENYL-2H-CHROMEN-2-ONE", "inchikey": "KNSPVQILFASOKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30F2N2O4/c1-36-24-10-11-25-27(19-24)38-30(35)28(21-6-3-2-4-7-21)29(25)37-17-5-12-33-13-15-34(16-14-33)20-22-8-9-23(31)18-26(22)32/h2-4,6-11,18-19H,5,12-17,20H2,1H3", "smiles": "COc1ccc2C(=C(C(=O)Oc2c1)c3ccccc3)OCCCN4CCN(Cc5ccc(F)cc5F)CC4"}, {"compound_id": 3234303, "pref_name": "2-HYDROXY-3-PHENOXYPROPYL P-TOLUENESULPHONATE", "inchikey": "ZJLFIBYTDJXIKP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18O5S/c1-13-7-9-16(10-8-13)22(18,19)21-12-14(17)11-20-15-5-3-2-4-6-15/h2-10,14,17H,11-12H2,1H3", "smiles": "O=S(=O)(OCC(O)COC=1C=CC=CC1)C2=CC=C(C=C2)C"}, {"compound_id": 3446161, "pref_name": "2-(N'-1-PHENYLETHYLIDENE-HYDRAZINO)-3-(3-METHOXYPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "JGTLDKZFDWQZIH-PCLIKHOPSA-N", "inchi": "InChI=1S/C23H20N4O2/c1-16(17-9-4-3-5-10-17)25-26-23-24-21-14-7-6-13-20(21)22(28)27(23)18-11-8-12-19(15-18)29-2/h3-15H,1-2H3,(H,24,26)/b25-16+", "smiles": "COc1cccc(c1)N2C(=Nc3ccccc3C2=O)N\\N=C(/C)\\c4ccccc4"}, {"compound_id": 3452900, "pref_name": "6-BROMO-3-(4-(6-(4-CHLOROPHENYL)-2-OXO-1,2,5,6-TETRAHYDROPYRIMIDIN-4-YL)PHENYL)-2-(PYRIDIN-4-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "XHBOWFOYGNAOJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H19BrClN5O2/c30-20-5-10-24-23(15-20)28(37)36(27(33-24)19-11-13-32-14-12-19)22-8-3-18(4-9-22)26-16-25(34-29(38)35-26)17-1-6-21(31)7-2-17/h1-15,25H,16H2,(H,34,38)", "smiles": "Clc1ccc(cc1)C2CC(=NC(=O)N2)c3ccc(cc3)N4C(=O)c5cc(Br)ccc5N=C4c6ccncc6"}, {"compound_id": 3195291, "pref_name": "BENZENECARBOXIMIDOYL CHLORIDE, N,N'-(9,10-DIHYDRO-9,10-DIOXO-2,6-ANTHRACENEDIYL)BIS-", "inchikey": "SXMJAAZDNXOTAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16Cl2N2O2/c29-27(17-7-3-1-4-8-17)31-19-11-13-21-23(15-19)25(33)22-14-12-20(16-24(22)26(21)34)32-28(30)18-9-5-2-6-10-18/h1-16H/b31-27-,32-28+", "smiles": "ClC(=Nc1cc2c(cc1)C(=O)c1c(ccc(c1)N=C(Cl)c1ccccc1)C2=O)c1ccccc1"}, {"compound_id": 3212590, "pref_name": "N4-GLYCOLYL-SULFAMETHOXAZOLE  (N4-HYDROXYACETYL-SULFAMETHOXAZOLE)", "inchikey": "ANSXKGJTRLIWST-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O5S/c1-8-6-11(14-20-8)15-21(18,19)10-4-2-9(3-5-10)13-12(17)7-16/h2-6,16H,7H2,1H3,(H,13,17)(H,14,15)", "smiles": "Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CO)cc2)no1"}, {"compound_id": 3192998, "pref_name": "1-CHLORO-2-METHYLPROPYL CHLOROFORMATE", "inchikey": "BOGLZTPABVHWDD-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H8Cl2O2/c1-3(2)4(6)9-5(7)8/h3-4H,1-2H3/t4-/m0/s1", "smiles": "CC(C)[C@@H](Cl)OC(Cl)=O"}, {"compound_id": 3448188, "pref_name": "4-(DIFLUOROMETHYL)-6-METHYL-N-(4-NITROBENZYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "BLJIXGGOWNJNRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11F2N5O2/c1-7-16-11(10(13)14)18-12(17-7)15-6-8-2-4-9(5-3-8)19(20)21/h2-5,10H,6H2,1H3,(H,15,16,17,18)", "smiles": "Cc1nc(NCc2ccc(cc2)[N+](=O)[O-])nc(n1)C(F)F"}, {"compound_id": 3193756, "pref_name": "ACETAMIDE, N-[3-(CYCLOHEXYLAMINO)-4-METHOXYPHENYL]-", "inchikey": "RDJIABSQIXFOFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O2/c1-11(18)16-13-8-9-15(19-2)14(10-13)17-12-6-4-3-5-7-12/h8-10,12,17H,3-7H2,1-2H3,(H,16,18)", "smiles": "COc1ccc(NC(=O)C)cc1NC1CCCCC1"}, {"compound_id": 3455871, "pref_name": "(E)-2-(2-((2,6-BIS(TRIFLUOROMETHYL)PYRIDIN-4-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "MBXVSYYOGORODZ-JFLMPSFJSA-N", "inchi": "InChI=1S/C18H15F6N3O3/c1-25-16(28)15(27-29-2)12-6-4-3-5-10(12)9-30-11-7-13(17(19,20)21)26-14(8-11)18(22,23)24/h3-8H,9H2,1-2H3,(H,25,28)/b27-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(nc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3222992, "pref_name": "2-(4-ISOBUTYLPHENYL)PROPIONAMIDE", "inchikey": "REUQKCDCQVNKLW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19NO/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H2,14,15)", "smiles": "O=C(N)C(C1=CC=C(C=C1)CC(C)C)C"}, {"compound_id": 3236681, "pref_name": "1-METHYL-2-[3-(1-METHYLNAPHTHO[1,2-D]THIAZOL-2(1H)-YLIDENE)-2-PHENYL-1-PROPENYL]NAPHTHO[1,2-D]THIAZOLIUM TOLUENE-P-SULPHONATE", "inchikey": "FQEAOMQUSANKRE-UHFFFAOYSA-M", "inchi": "InChI=1/C33H25N2S2.C7H8O3S/c1-34-30(36-28-18-16-23-12-6-8-14-26(23)32(28)34)20-25(22-10-4-3-5-11-22)21-31-35(2)33-27-15-9-7-13-24(27)17-19-29(33)37-31;1-6-2-4-7(5-3-6)11(8,9)10/h3-21H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "[O-]S(=O)(=O)c1ccc(C)cc1.C[n+]5c6c7ccccc7ccc6sc5C=C(C=C3Sc2ccc1ccccc1c2N3C)c4ccccc4"}, {"compound_id": 3460289, "pref_name": "1-(ISOBUTYLAMINO)-3-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)PROPAN-2-OL", "inchikey": "SWNXKOQHFIJCND-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N4O3/c1-8(2)4-12-5-10(16)7-14-9(3)13-6-11(14)15(17)18/h6,8,10,12,16H,4-5,7H2,1-3H3", "smiles": "CC(C)CNCC(O)Cn1c(C)ncc1[N+](=O)[O-]"}, {"compound_id": 3257582, "pref_name": "3-(METHYLTHIO)PROPYL ACETATE", "inchikey": "LPZQTNIAYMRVMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3", "smiles": "CSCCCOC(=O)C"}, {"compound_id": 3451542, "pref_name": "5-((3-(4-FLUOROPHENYL)-6-IODO-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYLENE)-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "AESJAWXHAOARAS-RIYZIHGNSA-N", "inchi": "InChI=1S/C18H9FIN3O2S2/c19-9-1-4-11(5-2-9)23-15(8-14-16(24)22-18(26)27-14)21-13-6-3-10(20)7-12(13)17(23)25/h1-8H,(H,22,24,26)/b14-8+", "smiles": "Fc1ccc(cc1)N2C(=Nc3ccc(I)cc3C2=O)\\C=C/4\\SC(=S)NC4=O"}, {"compound_id": 3455968, "pref_name": "4-(METHYLTHIO)PHENYL ETHYLCARBAMATE", "inchikey": "MWFNDFNOWOHPNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2S/c1-3-11-10(12)13-8-4-6-9(14-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12)", "smiles": "CCNC(=O)Oc1ccc(SC)cc1"}, {"compound_id": 3236957, "pref_name": "1,3-DECANEDIONE, 1-PHENYL-", "inchikey": "IFQULAPKPYIHBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O2/c1-2-3-4-5-9-12-15(17)13-16(18)14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3", "smiles": "CCCCCCCC(=O)CC(=O)c1ccccc1"}, {"compound_id": 3215953, "pref_name": "1-PHENYL-7H-BENZ(DE)ANTHRACEN-7-ONE", "inchikey": "LXKMGEHDGRTGNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14O/c24-23-19-11-5-4-10-18(19)22-17(15-7-2-1-3-8-15)14-13-16-9-6-12-20(23)21(16)22/h1-14H", "smiles": "O=C1c2ccccc2c2c(ccc3c2c1ccc3)c1ccccc1"}, {"compound_id": 3259705, "pref_name": "DODECYLBIS(2-HYDROXYETHYL)METHYLAMMONIUM CHLORIDE", "inchikey": "YBRQEOLOGGLDGM-UHFFFAOYSA-M", "inchi": "InChI=1/C17H38NO2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-18(2,14-16-19)15-17-20;/h19-20H,3-17H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](C)(CCO)CCCCCCCCCCCC"}, {"compound_id": 3222710, "pref_name": "MECLOXAMINE", "inchikey": "WILANEPAIMJUCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3", "smiles": "CC(CN(C)C)OC(C)(c1ccccc1)c1ccc(Cl)cc1"}, {"compound_id": 3452039, "pref_name": "2,8-BIS(2-METHYLPHENYL)-4H,6H-PYRANO[3,2-G]CHROMENE-4,6-DIONE", "inchikey": "XQJMTVSVYVVQMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18O4/c1-15-7-3-5-9-17(15)23-12-21(27)19-11-20-22(28)13-24(18-10-6-4-8-16(18)2)30-26(20)14-25(19)29-23/h3-14H,1-2H3", "smiles": "Cc1ccccc1C2=CC(=O)c3cc4C(=O)C=C(Oc4cc3O2)c5ccccc5C"}, {"compound_id": 3426770, "pref_name": "TRANS-2-DODECYL-6-HYDROXY-5,8A-DIMETHYLDECAHYDROISOQUINOLINIUM ", "inchikey": "NIGRKYJRTIZDFW-CWBXHPNXSA-N", "inchi": "InChI=1S/C23H45NO/c1-4-5-6-7-8-9-10-11-12-13-17-24-18-15-21-20(2)22(25)14-16-23(21,3)19-24/h20-22,25H,4-19H2,1-3H3/t20-,21-,22-,23+/m0/s1", "smiles": "CCCCCCCCCCCCN1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1"}, {"compound_id": 3238450, "pref_name": "TERT-BUTYLHYDRAZINE MONOHYDROCHLORIDE", "inchikey": "DDPWVABNMBRBFI-UHFFFAOYSA-N", "smiles": "Cl.CC(C)(C)NN"}, {"compound_id": 3199084, "pref_name": "NPEO11-SO4", "inchikey": "OSRUJPQKBHRLGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H68O15S/c1-2-3-4-5-6-7-8-9-36-10-12-37(13-11-36)51-34-32-49-30-28-47-26-24-45-22-20-43-18-16-41-14-15-42-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-53(38,39)40/h10-13H,2-9,14-35H2,1H3,(H,38,39,40)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)CCCCCCCCC"}, {"compound_id": 3453282, "pref_name": "5-(DIMETHYLAMINO)-2-P-TOLYL-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "KFNIEYWXHUIHLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2S2/c1-11-4-6-12(7-5-11)14(10-15)17-8-13(9-18-14)16(2)3/h4-7,13H,8-9H2,1-3H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2ccc(C)cc2"}, {"compound_id": 3193812, "pref_name": "DIMECOLIN", "inchikey": "ZRPJBDLMSFSJJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30N2O2/c1-12-8-7-9-13(16(12,5)6)14(17)18-11-10-15(2,3)4/h12-13H,7-11H2,1-6H3/q+2", "smiles": "[I-].[I-].CC1CCCC(C(=O)OCC[N+](C)(C)C)[N+]1(C)C"}, {"compound_id": 3198347, "pref_name": "2',3,4,4',5-PENTACHLOROBIPHENYL (PCB 123)", "inchikey": "YAHNWSSFXMVPOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-7-1-2-8(9(14)5-7)6-3-10(15)12(17)11(16)4-6/h1-5H", "smiles": "ClC1=CC=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1"}, {"compound_id": 3255044, "pref_name": "6-HYDROXY-6-METHYLHEPTAN-2-ONE", "inchikey": "BDKJAPPUGXLAHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-7(9)5-4-6-8(2,3)10/h10H,4-6H2,1-3H3", "smiles": "CC(=O)CCCC(C)(C)O"}, {"compound_id": 3431319, "pref_name": "SID17510019 ", "inchikey": "NADUQCROZYTGPH-JYFOCSDGSA-N", "inchi": "InChI=1S/C23H24O5/c1-25-19-9-5-15(13-21(19)27-3)11-17-7-8-18(23(17)24)12-16-6-10-20(26-2)22(14-16)28-4/h5-6,9-14H,7-8H2,1-4H3/b17-11+,18-12+", "smiles": "COc1ccc(\\C=C\\2/CC\\C(=C/c3ccc(OC)c(OC)c3)\\C2=O)cc1OC"}, {"compound_id": 3244861, "pref_name": "1-[(DIFLUOROMETHYL)SULFONYL]-3-(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YL)-7-FLUORO-1H-INDOL-2-OL", "inchikey": "QGEQDGCRLILLQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N4O5S/c1-25-13-18-10(19-14(20-13)26-2)8-6-4-3-5-7(15)9(6)21(11(8)22)27(23,24)12(16)17/h3-5,12H,1-2H3,(H,18,19,20)", "smiles": "COC1=NC(OC)=NC(N1)=C1C(=O)N(c2c1cccc2F)S(=O)(=O)C(F)F"}, {"compound_id": 3255183, "pref_name": "(\u00b1)-MENTHONE", "inchikey": "NFLGAXVYCFJBMK-DTWKUNHWSA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1", "smiles": "CC(C)[C@H]1CC[C@H](C)CC1=O"}, {"compound_id": 3252550, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[[(1S,12S,14R)-14-HYDROXY-4-METHYL-11-OXA-4-AZATETRACYCLO[8.6.1.01,12.06,17]HEPTADECA-6(17),7,9,15-TETRAEN-9-YL]OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "XDVUICJRQISSRL-PBTKJLNWSA-N", "inchi": "InChI=1S/C22H27NO9/c1-23-7-6-22-5-4-11(24)8-13(22)31-18-12(3-2-10(9-23)14(18)22)30-21-17(27)15(25)16(26)19(32-21)20(28)29/h2-5,11,13,15-17,19,21,24-27H,6-9H2,1H3,(H,28,29)/t11-,13-,15-,16-,17+,19-,21?,22-/m0/s1", "smiles": "CN1CC[C@@]23C=C[C@@H](C[C@@H]2Oc2c(ccc(C1)c32)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3205186, "pref_name": "ANTHRACENE", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H", "smiles": "c(c(ccc1)cc(c2ccc3)c3)(c1)c2"}, {"compound_id": 3454225, "pref_name": "N'-TERT-BUTYL-N'-(CYCLOHEX-3-ENECARBONYL)-4-ETHYLBENZOHYDRAZIDE", "inchikey": "FSBGPDWQIFCUGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O2/c1-5-15-11-13-16(14-12-15)18(23)21-22(20(2,3)4)19(24)17-9-7-6-8-10-17/h6-7,11-14,17H,5,8-10H2,1-4H3,(H,21,23)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)C2CCC=CC2)C(C)(C)C"}, {"compound_id": 3243770, "pref_name": "1-METHOXYMETHYLNORBORN-5-EN-2-ONE", "inchikey": "FDMWTALBJHAXIG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O2/c1-11-6-9-3-2-7(5-9)4-8(9)10/h2-3,7H,4-6H2,1H3", "smiles": "O=C1CC2C=CC1(COC)C2"}, {"compound_id": 2122983, "pref_name": "AMITRIPTYLINE HYDROCHLORIDE", "inchikey": "KFYRPLNVJVHZGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-12H,7,13-15H2,1-2H3;1H", "smiles": "CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl"}, {"compound_id": 3445634, "pref_name": "8-AMINO-7-PHENYL-7,11-DIHYDRO-10H-BENZO[7,8]CHROMENO[2,3-D]PYRIMIDIN-10-ONE", "inchikey": "RCBCWBCBQCVADP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O2/c22-19-17-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)18(15)26-20(17)24-21(25)23-19/h1-11,16H,(H3,22,23,24,25)", "smiles": "NC1=NC(=O)NC2=C1C(c3ccccc3)c4ccc5ccccc5c4O2"}, {"compound_id": 3429143, "pref_name": "3-(1H-INDOL-3-YL)-4-(3-TRIFLUOROMETHYL-PHENYLAMINO)-PYRROLE-2,5-DIONE ", "inchikey": "XFYWEUWLOVVBSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12F3N3O2/c20-19(21,22)10-4-3-5-11(8-10)24-16-15(17(26)25-18(16)27)13-9-23-14-7-2-1-6-12(13)14/h1-9,23H,(H2,24,25,26,27)", "smiles": "FC(F)(F)c1cccc(NC2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c1"}, {"compound_id": 3204598, "pref_name": "TETRACOSAHYDRODIBENZ[B,N][1,4,7,10,13,16,19,22]OCTAOXACYCLOTETRACOSIN", "inchikey": "QMLGNDFKJAFKGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H44O8/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h21-24H,1-20H2", "smiles": "O1CCOCCOC2CCCCC2OCCOCCOCCOC3CCCCC3OCC1"}, {"compound_id": 3236970, "pref_name": "2-BROMO-5-HYDROXY-BENZALDEHYDE", "inchikey": "SCRQAWQJSSKCFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrO2/c8-7-2-1-6(10)3-5(7)4-9/h1-4,10H", "smiles": "Oc1cc(C=O)c(Br)cc1"}, {"compound_id": 3254352, "pref_name": "TAGETITOXIN", "inchikey": "UVAAUIDYGIWLMB-HGNFPZBQSA-N", "inchi": "InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@H](N)[C@@H](OP(=O)(O)O)[C@@]2(C(=O)O)CS[C@@](O)(C(N)=O)[C@@H]1O2"}, {"compound_id": 3432623, "pref_name": "N4,N5-DIISOPENTYL-3-((3-METHOXYPHENYLTHIO)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "MAZRBRUDYIRCHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33N3O4S/c1-15(2)9-11-24-22(27)20-19(14-31-18-8-6-7-17(13-18)29-5)26-30-21(20)23(28)25-12-10-16(3)4/h6-8,13,15-16H,9-12,14H2,1-5H3,(H,24,27)(H,25,28)", "smiles": "COc1cccc(SCc2noc(C(=O)NCCC(C)C)c2C(=O)NCCC(C)C)c1"}, {"compound_id": 3428260, "pref_name": "THIRAM", "inchikey": "KUAZQDVKQLNFPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3", "smiles": "CN(C)C(=S)SSC(=S)N(C)C"}, {"compound_id": 3245589, "pref_name": "8-AMINO-PYRIMIDO(5,4-G)PTERIDINE-2,4,6(1H,3H,7H)-TRIONE", "inchikey": "BFBJBFGVPKEJFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5N7O3/c9-7-12-3-1(5(16)14-7)10-2-4(11-3)13-8(18)15-6(2)17/h(H5,9,11,12,13,14,15,16,17,18)", "smiles": "C12=C(NC(=O)NC1=O)N=C3C(=N2)C(=O)NC(=N3)N"}, {"compound_id": 3228990, "pref_name": "5-THIAZOLEETHANOL, 4-METHYL-, ACETATE (ESTER)", "inchikey": "CRTCWNPLKVVXIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3", "smiles": "CC(=O)OCCc1c(C)ncs1"}, {"compound_id": 3194903, "pref_name": "1-CHLORO-2,5-DIETHOXY-4-NITROBENZENE", "inchikey": "HWLDAZMGMQYWGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO4/c1-3-15-9-6-8(12(13)14)10(16-4-2)5-7(9)11/h5-6H,3-4H2,1-2H3", "smiles": "CCOc1cc(c(OCC)cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3206305, "pref_name": "DIETHYLMETHYL[2-[(2-METHYL-1-OXOALLYL)AMINO]ETHYL]AMMONIUM METHYL SULPHATE", "inchikey": "CTIAOQLYJCGVON-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22N2O.CH4O4S/c1-5-10(6-2)12-7-8-13-11(14)9(3)4;1-5-6(2,3)4/h10,12H,3,5-8H2,1-2,4H3,(H,13,14);1H3,(H,2,3,4)", "smiles": "O=C(NCC[NH2+]C(CC)CC)C(=C)C.O=S(=O)([O-])OC"}, {"compound_id": 3458513, "pref_name": "2-(4'-CHLORO-3'-NITROPHENYL)-CHROMEN-4-ONE", "inchikey": "YDQBNIDWVWSZQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8ClNO4/c16-11-6-5-9(7-12(11)17(19)20)15-8-13(18)10-3-1-2-4-14(10)21-15/h1-8H", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)C2=CC(=O)c3ccccc3O2"}, {"compound_id": 3218387, "pref_name": "4-[(3,3-DIMETHYLOXIRAN-2-YL)METHOXY]FURO[3,2-G]CHROMEN-7-ONE", "inchikey": "QTAGQHZOLRFCBU-UHFFFAOYSA-N", "smiles": "CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C"}, {"compound_id": 3244102, "pref_name": "BIS(2,4-DI-TERT- BUTYLPHENYL) PENTAERYTHRITOL DIPHOSPHATE", "inchikey": "UUGYQSGVIHEBQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H50O8P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)40-42(34)36-19-33(20-37-42)21-38-43(35,39-22-33)41-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3", "smiles": "CC(C)(C)C1=CC(=C(C=C1)OP2(=O)OCC3(CO2)COP(=O)(OC3)OC4=C(C=C(C=C4)C(C)(C)C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3247603, "pref_name": "BISPHENOL TMC", "inchikey": "UMPGNGRIGSEMTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O2/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h4-11,15,22-23H,12-14H2,1-3H3", "smiles": "CC1CC(C)(C)CC(C1)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3234472, "pref_name": "2-PROPANAMINE, N-ETHYL-N-(1-METHYLETHYL)-", "inchikey": "JGFZNNIVVJXRND-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3", "smiles": "CCN(C(C)C)C(C)C"}, {"compound_id": 3212086, "pref_name": "2,2-[OXYBIS(METHYLENE)]BIS[2-[(ACETYLOXY)METHYL]PROPANE-1,2-DIYL] TETRAACETATE", "inchikey": "IQEXPFRBGYDLCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34O13/c1-15(23)30-9-21(10-31-16(2)24,11-32-17(3)25)7-29-8-22(12-33-18(4)26,13-34-19(5)27)14-35-20(6)28/h7-14H2,1-6H3", "smiles": "CC(=O)OCC(COCC(COC(C)=O)(COC(C)=O)COC(C)=O)(COC(C)=O)COC(C)=O"}, {"compound_id": 3261847, "pref_name": "(4-ETHOXY-2-HYDROXY-4-OXOBUT-2-ENYL)TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "RCMPUKHVPLSFPC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17NO3.ClH/c1-5-13-9(12)6-8(11)7-10(2,3)4;/h6H,5,7H2,1-4H3;1H", "smiles": "[Cl-].O=C(OCC)C=C(O)C[N+](C)(C)C"}, {"compound_id": 3195555, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 7 EO", "inchikey": "XSIZZKBNQOQLAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H64O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-36-17-19-38-21-23-40-25-27-42-28-26-41-24-22-39-20-18-37-16-14-32(35)43-30-31(34)29-33/h31,33-34H,2-30H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3438318, "pref_name": "3-ACETYL-5-(4-FLUOROPHENYL)-2-(3-HYDROXY-4-METHOXYPHENYL)-2,3-DIHYDRO-1,3,4-OXADIAZOLE", "inchikey": "JDMVPUPXKSIKKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15FN2O4/c1-10(21)20-17(12-5-8-15(23-2)14(22)9-12)24-16(19-20)11-3-6-13(18)7-4-11/h3-9,17,22H,1-2H3", "smiles": "COc1ccc(cc1O)C2OC(=NN2C(=O)C)c3ccc(F)cc3"}, {"compound_id": 3223042, "pref_name": "ETHYL HEPTYLOXYACETATE", "inchikey": "YLCDNDWOYHGDGP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O3/c1-3-5-6-7-8-9-13-10-11(12)14-4-2/h3-10H2,1-2H3", "smiles": "O=C(OCC)COCCCCCCC"}, {"compound_id": 3452559, "pref_name": "MEFENAMIC ACID-MENTHOL", "inchikey": "XGZZSFBIZHIECD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33NO2/c1-16(2)20-14-13-17(3)15-24(20)28-25(27)21-10-6-7-11-23(21)26-22-12-8-9-18(4)19(22)5/h6-12,16-17,20,24,26H,13-15H2,1-5H3", "smiles": "CC(C)C1CCC(C)CC1OC(=O)c2ccccc2Nc3cccc(C)c3C"}, {"compound_id": 3457570, "pref_name": "4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-2-[(5-MERCAPTO-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "WTGUDEQHRMAZPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N8OS/c1-14-22-25(18(27)24(14)10-5-9-23-11-8-19-13-23)12-16-20-21-17(28)26(16)15-6-3-2-4-7-15/h2-4,6-8,11,13H,5,9-10,12H2,1H3,(H,21,28)", "smiles": "CC1=NN(Cc2nnc(S)n2c3ccccc3)C(=O)N1CCCn4ccnc4"}, {"compound_id": 3247482, "pref_name": "1-(CHLOROMETHYL)-2-IODOBENZENE", "inchikey": "FTMNWZHKQGKKAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClI/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2", "smiles": "ClCc1ccccc1I"}, {"compound_id": 3432885, "pref_name": "PHENYLETHYL CARBAMATE", "inchikey": "MUAUTBNKPSNTFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c10-9(11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)", "smiles": "NC(=O)OCCc1ccccc1"}, {"compound_id": 3246107, "pref_name": "A-METHYLPYRIDINE-4-METHANOL", "inchikey": "HVOAMIOKNARIMR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO/c1-6(9)7-2-4-8-5-3-7/h2-6,9H,1H3", "smiles": "OC(C=1C=CN=CC1)C"}, {"compound_id": 3227209, "pref_name": "D-ALTRO-2-HEPTULOSE", "inchikey": "HSNZZMHEPUFJNZ-SHUUEZRQSA-N", "inchi": "InChI=1/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2", "smiles": "OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO"}, {"compound_id": 3235633, "pref_name": "3-CHLORO-3-(4-METHYLPHENYL)METHACRYLALDEHYDE", "inchikey": "MLERDVFIFKHLCJ-LUAWRHEFSA-N", "inchi": "InChI=1/C11H11ClO/c1-8-3-5-10(6-4-8)11(12)9(2)7-13/h3-7H,1-2H3", "smiles": "O=CC(=C(Cl)C1=CC=C(C=C1)C)C"}, {"compound_id": 3211007, "pref_name": "N2-(1-OXOBUTYL)-L-LYSINE", "inchikey": "VAWJDJJVJBQDHP-QMMMGPOBSA-N", "inchi": "InChI=1S/C10H20N2O3/c1-2-5-9(13)12-8(10(14)15)6-3-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15)/t8-/m1/s1", "smiles": "CCCC(=O)NC(CCCCN)C(=O)O"}, {"compound_id": 3210165, "pref_name": "2,2'-METHYLENEBIS(4-TERT-BUTYL-3,6-XYLENOL)", "inchikey": "DJSBWVGTMWCHHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36O2/c1-14-11-20(24(5,6)7)16(3)18(22(14)26)13-19-17(4)21(25(8,9)10)12-15(2)23(19)27/h11-12,26-27H,13H2,1-10H3", "smiles": "Cc1cc(c(C)c(Cc2c(O)c(C)cc(c2C)C(C)(C)C)c1O)C(C)(C)C"}, {"compound_id": 3197132, "pref_name": "4-(4-AMINOPHENYL)MORPHOLIN-3-ONE", "inchikey": "MHCRLDZZHOVFEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O2/c11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13/h1-4H,5-7,11H2", "smiles": "Nc1ccc(cc1)N1CCOCC1=O"}, {"compound_id": 3194185, "pref_name": "2-CHLORO-3,4-DIMETHOXYPHENETHYLAMINE", "inchikey": "YTKGUKHQYUHYTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14ClNO2/c1-13-8-4-3-7(5-6-12)9(11)10(8)14-2/h3-4H,5-6,12H2,1-2H3", "smiles": "ClC1=C(OC)C(OC)=CC=C1CCN"}, {"compound_id": 3260916, "pref_name": "2,3,4,5,6-PENTAFLUOROBENZOPHENONE", "inchikey": "HCCPWBWOSASKLG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H5F5O/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)6-4-2-1-3-5-6/h1-5H", "smiles": "O=C(C=1C=CC=CC1)C=2C(F)=C(F)C(F)=C(F)C2F"}, {"compound_id": 3453767, "pref_name": "6-(ISOBUTYLTHIO)PYRAZIN-2-YL METHANESULFONATE", "inchikey": "CLHYGKIKXLGTOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3S2/c1-7(2)6-15-9-5-10-4-8(11-9)14-16(3,12)13/h4-5,7H,6H2,1-3H3", "smiles": "CC(C)CSc1cncc(OS(=O)(=O)C)n1"}, {"compound_id": 3196901, "pref_name": "3-PHOSPHOGLYCERIC ACID", "inchikey": "OSJPPGNTCRNQQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)", "smiles": "C(C(C(=O)O)O)OP(=O)(O)O"}, {"compound_id": 3433926, "pref_name": "(E)-4-ETHOXY-4-OXOBUT-2-ENYL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE", "inchikey": "POOBUTPAWIUQLD-ONEGZZNKSA-N", "inchi": "InChI=1S/C20H15ClF3NO7/c1-2-30-18(26)4-3-9-31-19(27)14-11-13(6-7-16(14)25(28)29)32-17-8-5-12(10-15(17)21)20(22,23)24/h3-8,10-11H,2,9H2,1H3/b4-3+", "smiles": "CCOC(=O)\\C=C\\COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]"}, {"compound_id": 3430915, "pref_name": "ETHYL 4-OXO-4-(4-PHENYLTHIAZOL-2-YLAMINO) BUTANOATE ", "inchikey": "YGFKGMORTVGKLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O3S/c1-2-20-14(19)9-8-13(18)17-15-16-12(10-21-15)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,16,17,18)", "smiles": "CCOC(=O)CCC(=O)Nc1nc(cs1)c2ccccc2"}, {"compound_id": 3455740, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[2-CHLORO-4-(3,3-DICHLORO-2-PROPENYLOXY)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "LGHOVRUIXFMTAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20Cl3IN2O3/c1-21(2,3)27-20(29)18-13(5-4-6-15(18)25)19(28)26-16-8-7-12(11-14(16)22)30-10-9-17(23)24/h4-9,11H,10H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "CC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2Cl"}, {"compound_id": 3246226, "pref_name": "ACETAMINOSALOL", "inchikey": "TWIIVLKQFJBFPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)", "smiles": "CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1"}, {"compound_id": 3436647, "pref_name": "(2E)-3-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-1-(P-FLUROPHENYL)-PROP-2-EN-1-ONE", "inchikey": "KQEXRBGZAHCHRN-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H11Cl2FO2/c20-16-8-3-13(11-17(16)21)19-10-7-15(24-19)6-9-18(23)12-1-4-14(22)5-2-12/h1-11H/b9-6+", "smiles": "Fc1ccc(cc1)C(=O)\\C=C\\c2oc(cc2)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3244644, "pref_name": "DIOCTYL 2,2,4-TRIMETHYLADIPATE", "inchikey": "PWGKFKFFANDJNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H48O4/c1-6-8-10-12-14-16-18-28-23(26)20-22(3)21-25(4,5)24(27)29-19-17-15-13-11-9-7-2/h22H,6-21H2,1-5H3", "smiles": "O=C(OCCCCCCCC)CC(C)CC(C(=O)OCCCCCCCC)(C)C"}, {"compound_id": 2319801, "pref_name": "PIPENZOLATE BROMIDE", "inchikey": "XEDCWWFPZMHXCM-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H28NO3.BrH/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3;1H/q+1;/p-1", "smiles": "CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]"}, {"compound_id": 3454145, "pref_name": "(RS)-N2-SEC-BUTYL-N3-(5-CHLORO-2-METHYLPHENYL)-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "WXKKMQRZYQBAIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN4O2/c1-6-11(3)21-18(25)16-17(23-13(5)12(4)22-16)19(26)24-15-9-14(20)8-7-10(15)2/h7-9,11H,6H2,1-5H3,(H,21,25)(H,24,26)", "smiles": "CCC(C)NC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2C"}, {"compound_id": 3206903, "pref_name": "BIS(P-TOLYL)IODONIUM HEXAFLUOROPHOSPHATE", "inchikey": "LHLVGWWCRPPKBC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14I.F6P/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-7(2,3,4,5)6/h3-10H,1-2H3;/q+1;-1", "smiles": "F[P-](F)(F)(F)(F)F.[I+](C1=CC=C(C=C1)C)C2=CC=C(C=C2)C"}, {"compound_id": 3211321, "pref_name": "UREA PHOSPHATE", "inchikey": "DZHMRSPXDUUJER-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4N2O.H3O4P/c2-1(3)4;1-5(2,3)4/h(H4,2,3,4);(H3,1,2,3,4)", "smiles": "NC(N)=O.OP(O)(O)=O"}, {"compound_id": 3200132, "pref_name": "2,5,8,11,14,17,20-HEPTACHLOROTRICOSANE", "inchikey": "HVQBXIKXSLRJKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H41Cl7/c1-3-4-18(25)7-8-20(27)11-12-22(29)15-16-23(30)14-13-21(28)10-9-19(26)6-5-17(2)24/h17-23H,3-16H2,1-2H3", "smiles": "CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(C)Cl"}, {"compound_id": 3438227, "pref_name": "(3,4-DIPHENYLCYCLOBUTANE-1,2-DIYL)BIS(THIOPHEN-2-YL METHANONE)", "inchikey": "YMQLUFXAOMHHKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20O2S2/c27-25(19-13-7-15-29-19)23-21(17-9-3-1-4-10-17)22(18-11-5-2-6-12-18)24(23)26(28)20-14-8-16-30-20/h1-16,21-24H", "smiles": "O=C(C1C(C(C1c2ccccc2)c3ccccc3)C(=O)c4cccs4)c5cccs5"}, {"compound_id": 3212303, "pref_name": "5-AMINO-6-HYDROXYTOLUENE-3-SULPHONIC ACID", "inchikey": "SZQZZSQCYWQUBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO4S/c1-4-2-5(13(10,11)12)3-6(8)7(4)9/h2-3,9H,8H2,1H3,(H,10,11,12)", "smiles": "Cc1cc(cc(N)c1O)S(=O)(=O)O"}, {"compound_id": 3219514, "pref_name": "1-NAPHTHYL ACETATE", "inchikey": "VGKONPUVOVVNSU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3", "smiles": "O=C(OC1=CC=CC=2C=CC=CC12)C"}, {"compound_id": 3247905, "pref_name": "NYSTATIN A1", "inchikey": "VQOXZBDYSJBXMA-NQTDYLQESA-N", "inchi": "InChI=1/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/s2", "smiles": "C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)C=CC=CCCC=CC=CC=CC=C2)[C@@H](O)[C@@H](N)[C@@H]1O"}, {"compound_id": 3250896, "pref_name": "DISODIUM N,N'-[BIS[[6-HYDROXY-5-ISOPROPYL-2-METHYLPHEN-3,1-YLENE]METHYLENE](3-OXO-1(3H)-ISOBENZOFURANYLIDENE)]BIS[N-(CARBOXYMETHYL)AMINOACETATE]", "inchikey": "KJFJBOHQAIGQIC-AWQADKOQSA-N", "inchi": "InChI=1S/C38H44N2O12/c1-19(2)25-11-27(21(5)29(36(25)49)13-39(15-31(41)42)16-32(43)44)35(23-9-7-8-10-24(23)38(51)52)28-12-26(20(3)4)37(50)30(22(28)6)14-40(17-33(45)46)18-34(47)48/h7-12,19-20,49H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,51,52)/b35-28+", "smiles": "[Na+].CC(C)c1cc(c(C)c(CN(CC(O)=O)CC(O)=O)c1O)C(=C2C=C(C(C)C)C(=O)C(=C2C)CN(CC(O)=O)CC(O)=O)c3ccccc3C([O-])=O"}, {"compound_id": 3195890, "pref_name": "5,7,17,19-TETRAOXA-13-AZONIAHEXACYCLO[11.11.0.02,10.04,8.015,23.016,20]TETRACOSA-2,4(8),9,13,15(23),16(20),21-HEPTAENE", "inchikey": "VWCULCMFJSVNCB-UHFFFAOYSA-N", "smiles": "C1C[N+]2=CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6"}, {"compound_id": 3443147, "pref_name": "ETHYL 4-(4-(3-(3,4-DIMETHYLPHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "XOTQFBUCGASKPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N4O2S2/c1-5-29-21(28)19-15(4)24-22(30)27-20(19)16-7-10-17(11-8-16)25-23(31)26-18-9-6-13(2)14(3)12-18/h6-12,20H,5H2,1-4H3,(H2,24,27,30)(H2,25,26,31)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3ccc(C)c(C)c3)cc2"}, {"compound_id": 2128130, "pref_name": "SAPROPTERIN", "inchikey": "FNKQXYHWGSIFBK-RPDRRWSUSA-N", "inchi": "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1", "smiles": "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1"}, {"compound_id": 3427965, "pref_name": "(2R,3R,4S,5R)-2-(4-AMINO-5-BROMO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(AZIDOMETHYL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "PCMBFNKEPLLGMC-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H12BrN7O3/c12-4-2-19(10-6(4)9(13)15-3-16-10)11-8(21)7(20)5(22-11)1-17-18-14/h2-3,5,7-8,11,20-21H,1H2,(H2,13,15,16)/t5-,7-,8-,11-/m1/s1", "smiles": "Nc1ncnc2c1c(Br)cn2[C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O"}, {"compound_id": 3246633, "pref_name": "BUTANAMIDE, N-(4-AMINO-2-HYDROXYPHENYL)-2,2,3,3,4,4,4-HEPTAFLUORO-", "inchikey": "STPOJASQXPXVMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7F7N2O2/c11-8(12,9(13,14)10(15,16)17)7(21)19-5-2-1-4(18)3-6(5)20/h1-3,20H,18H2,(H,19,21)", "smiles": "Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(O)c1"}, {"compound_id": 3236757, "pref_name": "(1S,4S)-3-(HEPTAFLUOROBUTYRYL)CAMPHOR", "inchikey": "PEWOESYEGLBLNR-NSMOOJLNSA-N", "inchi": "InChI=1S/C14H15F7O2/c1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21/h6-7H,4-5H2,1-3H3", "smiles": "CC1(C)[C@H]2CC[C@]1(C)C(=O)C2C(=O)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3211141, "pref_name": "2-[7-(DIETHYLAMINO)-2-OXO-2H-1-BENZOPYRAN-3-YL]-1,3-DIMETHYL-1H-BENZIMIDAZOLIUM CHLORIDE", "inchikey": "RRUHSLWJCISCOO-UHFFFAOYSA-N", "inchi": "InChI=1/C22H25N3O2.ClH/c1-5-25(6-2)16-12-11-15-13-17(22(26)27-20(15)14-16)21-23(3)18-9-7-8-10-19(18)24(21)4;/h7-14,21H,5-6H2,1-4H3;1H", "smiles": "[Cl-].O=C1OC=2C=C(C=CC2C=C1C3N(C=4C=CC=CC4[NH+]3C)C)N(CC)CC"}, {"compound_id": 3435665, "pref_name": "7-(4-CHLOROPHENYL)-9,10-DIHYDRO-7H,11HBENZOPYRANO[3,2-C]CHROMENE-6,8-DIONE", "inchikey": "TZKFTYAMOFSCLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15ClO4/c23-13-10-8-12(9-11-13)18-19-15(24)5-3-7-17(19)26-21-14-4-1-2-6-16(14)27-22(25)20(18)21/h1-2,4,6,8-11,18H,3,5,7H2", "smiles": "Clc1ccc(cc1)C2C3=C(CCCC3=O)OC4=C2C(=O)Oc5ccccc45"}, {"compound_id": 3433632, "pref_name": "METHYL(E,E)-3-METHOXY-2-[2-((((1-(6-CHLORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL)PHENYL]PROPENOATE", "inchikey": "GBWROZNJZPXWIO-LPHPLFSASA-N", "inchi": "InChI=1S/C23H22ClNO4/c1-15(18-10-16-8-9-20(24)12-19(16)11-18)25-29-13-17-6-4-5-7-21(17)22(14-27-2)23(26)28-3/h4-10,12,14H,11,13H2,1-3H3/b22-14+,25-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/C)\\C2=Cc3ccc(Cl)cc3C2"}, {"compound_id": 3459980, "pref_name": "(2Z,4Z)-N-(4-ETHYLPHENYL)-8-METHOXY-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "LNSVTGCTZQJRQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4OS/c1-3-13-4-6-16(7-5-13)22-20-24-21-12-15-10-14-11-17(25-2)8-9-18(14)23-19(15)26-20/h4-12H,3H2,1-2H3,(H,22,24)", "smiles": "CCc1ccc(NC2=NN=Cc3cc4cc(OC)ccc4nc3S2)cc1"}, {"compound_id": 3260323, "pref_name": "DIHYDROGEN SODIUM BIS[2-[[[4-HYDROXY-3-[[2-(PHENYLAMINO)-1-NAPHTHYL]AZO]PHENYL]SULPHONYL]AMINO]BENZOATO(3-)]COBALTATE(3-)", "inchikey": "AIWCECSUMIYGTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H22N4O5S/c34-27-16-14-23(39(37,38)33-22-11-6-8-20(17-22)29(35)36)18-26(27)31-32-28-24-12-5-4-7-19(24)13-15-25(28)30-21-9-2-1-3-10-21/h1-18,30,33-34H,(H,35,36)", "smiles": "[Na+].[Co++].[O-]C(=O)c1cccc(N[S](=O)(=O)c2ccc([O-])c(c2)N=Nc3c([N-]c4ccccc4)ccc5ccccc35)c1.[H+].[H+].[O-]C(=O)c6cccc(N[S](=O)(=O)c7ccc([O-])c(c7)N=Nc8c([N-]c9ccccc9)ccc%10ccccc8%10)c6"}, {"compound_id": 3213165, "pref_name": "2-NAPHTHALENESULFONAMIDE, 6,7-BIS[(PHENYLSULFONYL)OXY]-", "inchikey": "KVZQMLGVEQKEHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17NO8S3/c23-32(24,25)20-12-11-16-14-21(30-33(26,27)18-7-3-1-4-8-18)22(15-17(16)13-20)31-34(28,29)19-9-5-2-6-10-19/h1-15H,(H2,23,24,25)", "smiles": "NS(=O)(=O)c1ccc2cc(OS(=O)(=O)c3ccccc3)c(OS(=O)(=O)c3ccccc3)cc2c1"}, {"compound_id": 3460659, "pref_name": "3-P-TOLYL-1H-ISOCHROMEN-1-ONE", "inchikey": "FDFPICMLMJIYNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)15-10-13-4-2-3-5-14(13)16(17)18-15/h2-10H,1H3", "smiles": "Cc1ccc(cc1)C2=Cc3ccccc3C(=O)O2"}, {"compound_id": 3438011, "pref_name": "4-(2,4-DIFLUOROPHENYL)-2-(3,5-DIMETHOXYBENZYLTHIO)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "VSRSLXLQXIZXNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F2N3O3S/c1-27-13-5-11(6-14(8-13)28-2)10-29-20-24-18(16(9-23)19(26)25-20)15-4-3-12(21)7-17(15)22/h3-8H,10H2,1-2H3,(H,24,25,26)", "smiles": "COc1cc(CSC2=NC(=C(C#N)C(=O)N2)c3ccc(F)cc3F)cc(OC)c1"}, {"compound_id": 3436121, "pref_name": "(R)-ETHYL 5-AMINO-4-(4-METHOXYPHENYL)-2-METHYL-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "NJPVUJVNAWTZJX-IBGZPJMESA-N", "inchi": "InChI=1S/C23H26N2O4/c1-4-28-23(26)18-13(2)29-22-20(19(18)14-9-11-15(27-3)12-10-14)21(24)16-7-5-6-8-17(16)25-22/h9-12,19H,4-8H2,1-3H3,(H2,24,25)/t19-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4ccc(OC)cc4"}, {"compound_id": 3246277, "pref_name": "2-(1-CHLOROCYCLOPROPYL)-1-(2-CHLOROPHENYL)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPANE-1,2-DIOL", "inchikey": "JOFJRMIXOWNPNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15Cl2N3O2/c15-11-4-2-1-3-10(11)12(20)14(21,13(16)5-6-13)7-19-9-17-8-18-19/h1-4,8-9,12,20-21H,5-7H2", "smiles": "OC(Cn1cncn1)(C(O)c2ccccc2Cl)C3(Cl)CC3"}, {"compound_id": 3260447, "pref_name": "1,1,3,3-TETRAMETHYL-1,3-DIVINYLDISILOXANE", "inchikey": "BITPLIXHRASDQB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18OSi2/c1-7-10(3,4)9-11(5,6)8-2/h7-8H,1-2H2,3-6H3", "smiles": "O([Si](C=C)(C)C)[Si](C=C)(C)C"}, {"compound_id": 3446552, "pref_name": "3-CHLORO-N-(3-CHLORO-4-(METHYLSULFONYL)-2,6-DINITROPHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "JWYJVZWICQYOBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2F3N4O6S/c1-29(27,28)8-3-7(21(23)24)10(11(9(8)15)22(25)26)20-12-6(14)2-5(4-19-12)13(16,17)18/h2-4H,1H3,(H,19,20)", "smiles": "CS(=O)(=O)c1cc(c(Nc2ncc(cc2Cl)C(F)(F)F)c(c1Cl)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3203954, "pref_name": "PIPERIDINE, 2,2,3,3,4,4,5,5,6,6-DECAFLUORO-1-(PENTAFLUOROETHYL)-", "inchikey": "USAAEUHMVCSUQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F15N/c8-1(9)2(10,11)5(17,18)23(6(19,20)3(1,12)13)7(21,22)4(14,15)16", "smiles": "FC1(F)C(F)(F)C(F)(F)C(F)(F)C(N1C(F)(F)C(F)(F)F)(F)F"}, {"compound_id": 3199111, "pref_name": "O-\u00df-D-GLUCOPYRANOSYL-(1<U+2192>6)-\u00df-D-FRUCTOFURANOSYL-A-D-GLUCOPYRANOSIDE", "inchikey": "MUPFEKGTMRGPLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2", "smiles": "OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O"}, {"compound_id": 3258230, "pref_name": "3-METHYLCYCLOPENTADECAN-1-ONE", "inchikey": "ALHUZKCOMYUFRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3", "smiles": "CC1CCCCCCCCCCCCC(=O)C1"}, {"compound_id": 3240808, "pref_name": "1,2,4-TRICHLORO-7-NITRO-3H-PHENOXAZIN-3-ONE", "inchikey": "LJRBOQLUSYCVQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl3N2O4/c13-7-8(14)11(18)9(15)12-10(7)16-5-2-1-4(17(19)20)3-6(5)21-12/h1-3H", "smiles": "[O-][N+](=O)c1ccc2nc3c(Cl)c(Cl)c(=O)c(Cl)c3oc2c1"}, {"compound_id": 3460759, "pref_name": "2-(2-(4-BENZOYLPIPERAZIN-1-YL)-4-PHENYLTHIAZOL-5-YL)-3-(PHENYLAMINO)QUINAZOLIN-4(3H)-ONE", "inchikey": "LRMHUKGAEUSAJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H28N6O2S/c41-32(25-14-6-2-7-15-25)38-20-22-39(23-21-38)34-36-29(24-12-4-1-5-13-24)30(43-34)31-35-28-19-11-10-18-27(28)33(42)40(31)37-26-16-8-3-9-17-26/h1-19,37H,20-23H2", "smiles": "O=C(N1CCN(CC1)c2nc(c3ccccc3)c(s2)C4=Nc5ccccc5C(=O)N4Nc6ccccc6)c7ccccc7"}, {"compound_id": 3212723, "pref_name": "2-METHYLOCTAN-3-OL", "inchikey": "DIVBBSLQUDHECU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-4-5-6-7-9(10)8(2)3/h8-10H,4-7H2,1-3H3", "smiles": "OC(CCCCC)C(C)C"}, {"compound_id": 3210964, "pref_name": "PROPIOPHENONE, 3-(BENZYLMETHYLAMINO)-, HYDROCHLORIDE", "inchikey": "UQMCPHGYLMSEPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO/c1-18(14-15-8-4-2-5-9-15)13-12-17(19)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3", "smiles": "Cl.CN(CCC(=O)c1ccccc1)Cc1ccccc1"}, {"compound_id": 3445802, "pref_name": "2-[3-(BENZYLAMINO-METHYL)-PHENYL]-4H-BENZOPYRANE-4-ONE", "inchikey": "AOIXPVZGWICCKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO2/c25-21-14-23(26-22-12-5-4-11-20(21)22)19-10-6-9-18(13-19)16-24-15-17-7-2-1-3-8-17/h1-14,24H,15-16H2", "smiles": "O=C1C=C(Oc2ccccc12)c3cccc(CNCc4ccccc4)c3"}, {"compound_id": 3209155, "pref_name": "2,4-BIS((3-METHOXYPROPYL)AMINO)-6-(METHYLTHIO)-S-TRIAZINE", "inchikey": "FBMDQVBGIYSDTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23N5O2S/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)", "smiles": "COCCCNc1nc(NCCCOC)nc(SC)n1"}, {"compound_id": 3237339, "pref_name": "TETRAHYDROPYRAN", "inchikey": "DHXVGJBLRPWPCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2", "smiles": "C1CCOCC1"}, {"compound_id": 3122944, "pref_name": "OBEFAZIMOD", "inchikey": "OZOGDCZJYVSUBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22)", "smiles": "FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1"}, {"compound_id": 3251682, "pref_name": "BENZYL L-ARGININATE", "inchikey": "JSCSSJKVVXQJON-NSHDSACASA-N", "inchi": "InChI=1/C13H20N4O2/c14-11(7-4-8-17-13(15)16)12(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H4,15,16,17)", "smiles": "N[C@@H](CCCNC(=N)N)C(=O)OCc1ccccc1"}, {"compound_id": 3242264, "pref_name": "CHLORENDIC ACID", "inchikey": "DJKGDNKYTKCJKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)", "smiles": "OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl"}, {"compound_id": 3221274, "pref_name": "BIS(P-CHLOROBENZYL) SULPHIDE", "inchikey": "ITVKOVQVBCQQGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12Cl2S/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2", "smiles": "Clc1ccc(CSCc2ccc(Cl)cc2)cc1"}, {"compound_id": 3214808, "pref_name": "(Z)-8-DODECEN-1-OL ACETATE", "inchikey": "SUCYDSJQVVGOIW-WAYWQWQTSA-N", "inchi": "InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h5-6H,3-4,7-13H2,1-2H3/b6-5-", "smiles": "CCCC=C/CCCCCCCOC(C)=O"}, {"compound_id": 3246540, "pref_name": "OCTYL NONANOATE", "inchikey": "XMCQOINBECWLBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2/c1-3-5-7-9-11-13-15-17(18)19-16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCOC(=O)CCCCCCCC"}, {"compound_id": 3258562, "pref_name": "MC-WA", "inchikey": "JRDNHFSGYCALIM-JMEOANFWSA-N", "inchi": "InChI=1S/C51H66N8O12/c1-27(23-28(2)41(71-9)24-34-15-11-10-12-16-34)19-20-37-29(3)44(61)56-39(50(67)68)21-22-42(60)59(8)33(7)48(65)54-32(6)47(64)57-40(25-35-26-52-38-18-14-13-17-36(35)38)49(66)58-43(51(69)70)30(4)45(62)53-31(5)46(63)55-37/h10-20,23,26,28-32,37,39-41,43,52H,7,21-22,24-25H2,1-6,8-9H3,(H,53,62)(H,54,65)(H,55,63)(H,56,61)(H,57,64)(H,58,66)(H,67,68)(H,69,70)/b20-19+,27-23+/t28-,29-,30-,31-,32+,37-,39+,40-,41-,43+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2c[NH]c3ccccc32)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3209242, "pref_name": "TETRABUTYLTHIURAM MONOSULFIDE", "inchikey": "LEOJDCQCOZOLTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36N2S3/c1-5-9-13-19(14-10-6-2)17(21)23-18(22)20(15-11-7-3)16-12-8-4/h5-16H2,1-4H3", "smiles": "CCCCN(CCCC)C(=S)SC(=S)N(CCCC)CCCC"}, {"compound_id": 3225208, "pref_name": "ETHYL 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"4-DEMETHYL-4-CHOLESTERYLOXYCARBONYLPENCLOMEDINE", "inchikey": "ZJUUIXYKTPSIOH-LEZJFEBPSA-N", "inchi": "InChI=1S/C35H48Cl5NO4/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(14-16-33(21,4)26(23)15-17-34(24,25)5)44-32(42)45-29-27(36)30(35(38,39)40)41-31(43-6)28(29)37/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,33+,34-/m1/s1", "smiles": "COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1Cl"}, {"compound_id": 3453546, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(METHYLSULFINYL)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZPOUPQBWHUVYIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18ClN3O2S/c1-4-12-13(16)14(19(2)18-12)15(20)17-9-10-5-7-11(8-6-10)22(3)21/h5-8H,4,9H2,1-3H3,(H,17,20)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(cc2)[S+](C)[O-])c1Cl"}, {"compound_id": 3254023, "pref_name": "1,3-BIS[(4-AMINOPHENYL)METHYLENE]-5-METHYLCYCLOHEXAN-1-ONE DIHYDROCHLORIDE", "inchikey": "AHILZYFVSFKAKS-BQWARBPISA-N", "inchi": "InChI=1S/C21H22N2O/c1-14-10-17(12-15-2-6-19(22)7-3-15)21(24)18(11-14)13-16-4-8-20(23)9-5-16/h2-9,12-14H,10-11,22-23H2,1H3/b17-12-,18-13+", "smiles": "[H+].[H+].[Cl-].[Cl-].CC1CC(=C/c2ccc(N)cc2)C(=O)C(/C1)=Cc3ccc(N)cc3"}, {"compound_id": 3254637, "pref_name": "TAUROMUSTINE", "inchikey": "RCLLNBVPCJDIPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15ClN4O4S/c1-11(2)17(15,16)6-4-9-7(13)12(10-14)5-3-8/h3-6H2,1-2H3,(H,9,13)", "smiles": "CN(C)S(=O)(=O)CCN=C(N(CCCl)N=O)O"}, {"compound_id": 3261107, "pref_name": "ISOUNDECYL UNDECYL PHTHALATE", "inchikey": "OYHZQPKPMIDXGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H50O4/c1-4-5-6-7-8-9-11-14-19-24-33-29(31)27-22-17-18-23-28(27)30(32)34-25-20-15-12-10-13-16-21-26(2)3/h17-18,22-23,26H,4-16,19-21,24-25H2,1-3H3", "smiles": "CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC(C)C"}, {"compound_id": 3257125, "pref_name": "PIVALANILIDE", "inchikey": "LWJNWXYSLBGWDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO/c1-11(2,3)10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)", "smiles": "CC(C)(C)C(=O)Nc1ccccc1"}, {"compound_id": 3457668, "pref_name": "N-(1,2-DIHYDRO-1,2-DIOXONAPHTHALEN-4-YL)NICOTINAMIDE", "inchikey": "NAKAJDNDPXBBGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N2O3/c19-14-8-13(11-5-1-2-6-12(11)15(14)20)18-16(21)10-4-3-7-17-9-10/h1-9H,(H,18,21)", "smiles": "O=C(NC1=CC(=O)C(=O)c2ccccc12)c3cccnc3"}, {"compound_id": 3195479, "pref_name": "FLUOREN-9-OL", "inchikey": "AFMVESZOYKHDBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H", "smiles": "OC1c2ccccc2c2c1cccc2"}, {"compound_id": 3428105, "pref_name": "(S)-METHYL 2-(2-((R)-1-CARBAMIMIDOYLPIPERIDIN-3-YL)ACETAMIDO)-3-(4-(PHENYLETHYNYL)PHENYL)PROPANOATE ", "inchikey": "MRNGXYMKYHNMLV-PKTZIBPZSA-N", "inchi": "InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m1/s1", "smiles": "COC(=O)[C@H](Cc1ccc(cc1)C#Cc2ccccc2)NC(=O)C[C@H]3CCCN(C3)C(=N)N"}, {"compound_id": 3251222, "pref_name": "N2-[(1,1-DIMETHYLETHOXY)CARBONYL]-N6-[[2-(METHYLSULPHONYL)ETHOXY]CARBONYL]-L-LYSINE", "inchikey": "RLQDBNNHPULZNU-NSHDSACASA-N", "inchi": "InChI=1/C15H28N2O8S/c1-15(2,3)25-14(21)17-11(12(18)19)7-5-6-8-16-13(20)24-9-10-26(4,22)23/h11H,5-10H2,1-4H3,(H,16,20)(H,17,21)(H,18,19)", "smiles": "O=C(OCCS(=O)(=O)C)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O"}, {"compound_id": 3446344, "pref_name": "ETHYL 4-(3'-NITROPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "CUPAHRJIDKZOPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N5O4/c1-2-30-21(27)18-12-22-20-17(13-23-25(20)15-8-4-3-5-9-15)19(18)24-14-7-6-10-16(11-14)26(28)29/h3-13H,2H2,1H3,(H,22,24)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3261926, "pref_name": "2-(3-METHYLPHENYL)-1,3-DIOXAN-5-OL", "inchikey": "VJNNBKUHHBZIRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-8-3-2-4-9(5-8)11-13-6-10(12)7-14-11/h2-5,10-12H,6-7H2,1H3", "smiles": "CC1=CC=CC(=C1)C2OCC(CO2)O"}, {"compound_id": 3458602, "pref_name": "2-[(4-BENZYL-5-MERCAPTO-4H-1,2,4-TRIAZOL-3-YL)METHYLTHIO]-3-PHENETHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "WKBUFLRNDVYWBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23N5OS2/c32-24-21-13-7-8-14-22(21)27-26(30(24)16-15-19-9-3-1-4-10-19)34-18-23-28-29-25(33)31(23)17-20-11-5-2-6-12-20/h1-14H,15-18H2,(H,29,33)", "smiles": "Sc1nnc(CSC2=Nc3ccccc3C(=O)N2CCc4ccccc4)n1Cc5ccccc5"}, {"compound_id": 3215231, "pref_name": "PERFLUORO-5,6-DIMETHYL-4,7-DIOXADECANE", "inchikey": "NJTNZAQULGOGAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10F22O2/c11-1(12,5(17,18)19)9(29,30)33-3(15,7(23,24)25)4(16,8(26,27)28)34-10(31,32)2(13,14)6(20,21)22", "smiles": "FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3234095, "pref_name": "2-METHYLOCTANE-1,3-DIYL DIACETATE", "inchikey": "TVGYJOZXWMFEJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c1-5-6-7-8-13(17-12(4)15)10(2)9-16-11(3)14/h10,13H,5-9H2,1-4H3", "smiles": "CCCCCC(OC(C)=O)C(C)COC(C)=O"}, {"compound_id": 3252856, "pref_name": "1,2-DIPHENYLHYDRAZINE", "inchikey": "YBQZXXMEJHZYMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H", "smiles": "N(Nc1ccccc1)c1ccccc1"}, {"compound_id": 3432608, "pref_name": "THIAMETHOXAM", "inchikey": "NWWZPOKUUAIXIW-FLIBITNWSA-N", "inchi": "InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8-", "smiles": "CN1COCN(Cc2cnc(Cl)s2)/C/1=N\\[N+](=O)[O-]"}, {"compound_id": 3219897, "pref_name": "(2S,3S,4S,5R)-6-BENZOYLOXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "NLOPFVNXNMEEDI-XFVPOMSTSA-N", "inchi": "InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13?/m0/s1", "smiles": "c1ccc(cc1)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3209592, "pref_name": "HEX-3-YNE-2,5-DIOL", "inchikey": "KDOWHHULNTXTNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3", "smiles": "CC(O)C#CC(C)O"}, {"compound_id": 3440454, "pref_name": "(E)-METHYL 2-(2-((1,3-DIMETHYL-5-(P-TOLYLOXY)-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "RVFDTGZVWWAGOX-ITDQDEJLSA-N", "inchi": "InChI=1S/C24H26N4O5/c1-16-10-12-19(13-11-16)33-23-21(17(2)26-28(23)3)14-25-32-15-18-8-6-7-9-20(18)22(27-31-5)24(29)30-4/h6-14H,15H2,1-5H3/b25-14+,27-22+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C\\c2c(C)nn(C)c2Oc3ccc(C)cc3"}, {"compound_id": 3434815, "pref_name": "BIS(N'-(2-CHLOROBENZOYL)-N-(4-(TRIFLUOROMETHOXY)PHENYL)UREA)DISULFIDE", "inchikey": "MZBZPDBJKOOQEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H18Cl2F6N4O6S2/c31-23-7-3-1-5-21(23)25(43)39-27(45)41(17-9-13-19(14-10-17)47-29(33,34)35)49-50-42(18-11-15-20(16-12-18)48-30(36,37)38)28(46)40-26(44)22-6-2-4-8-24(22)32/h1-16H,(H,39,43,45)(H,40,44,46)", "smiles": "FC(F)(F)Oc1ccc(cc1)N(SSN(C(=O)NC(=O)c2ccccc2Cl)c3ccc(OC(F)(F)F)cc3)C(=O)NC(=O)c4ccccc4Cl"}, {"compound_id": 3450890, "pref_name": "2-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYLIMINO]-5-METHYL-7-METHYLTHIO-2H-1,2,4-THIADIAZOLO[2,3-A]PYRIMIDINE", "inchikey": "DFWFVVVHWRZKHX-PYCFMQQDSA-N", "inchi": "InChI=1S/C18H13Cl2N5O2S2/c1-8-6-13(28-3)25-17(21-8)23-18(29-25)22-16(26)14-9(2)27-24-15(14)11-5-4-10(19)7-12(11)20/h4-7H,1-3H3/b22-18-", "smiles": "CSC1=CC(=NC2=N\\C(=N\\C(=O)c3c(C)onc3c4ccc(Cl)cc4Cl)\\SN12)C"}, {"compound_id": 3227053, "pref_name": "ETHYL 3-(2,4-DIMETHYLCYCLOHEX-3-EN-1-YL)OXIRANE-2-CARBOXYLATE", "inchikey": "LTCVMBPRCIDPHB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O3/c1-4-15-13(14)12-11(16-12)10-6-5-8(2)7-9(10)3/h7,9-12H,4-6H2,1-3H3", "smiles": "O=C(OCC)C1OC1C2CCC(=CC2C)C"}, {"compound_id": 3433563, "pref_name": "3-(2,3-DIMETHYLPHENYLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "XGMVDFYUDQTPPM-RWEWTDSWSA-N", "inchi": "InChI=1S/C24H36N4OS/c1-19-13-11-14-21(20(19)2)26-23-27-28-24(30-23)16-10-8-6-4-3-5-7-9-15-22(29)25-18-12-17-24/h11,13-14H,3-10,12,15-18H2,1-2H3,(H,25,29)/b26-23-", "smiles": "Cc1cccc(\\N=C\\2/SC3(CCCCCCCCCCC(=O)NCCC3)N=N2)c1C"}, {"compound_id": 3122886, "pref_name": "BIOALLETHRIN", "inchikey": "ZCVAOQKBXKSDMS-AQYZNVCMSA-N", "inchi": "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m1/s1", "smiles": "C=CCC1=C(C)C(OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O"}, {"compound_id": 3204747, "pref_name": "PYRIDINE, 2-METHOXY-4-(TRIFLUOROMETHYL)-", "inchikey": "BYGXVIBRFSQTPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F3NO/c1-12-6-4-5(2-3-11-6)7(8,9)10/h2-4H,1H3", "smiles": "COc1cc(ccn1)C(F)(F)F"}, {"compound_id": 3443006, "pref_name": "METHYL 2-(2-(2-(4-CYCLOHEXYLBUTYL)-1H-BENZO[D]IMIDAZOL-1-YL)ETHOXY)-5-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)BENZOATE", "inchikey": "UWFGMVFEGMUFHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H37N3O5S/c1-38-30(36)23-19-22(20-27-29(35)33-31(37)40-27)15-16-26(23)39-18-17-34-25-13-7-6-12-24(25)32-28(34)14-8-5-11-21-9-3-2-4-10-21/h6-7,12-13,15-16,19,21,27H,2-5,8-11,14,17-18,20H2,1H3,(H,33,35,37)", "smiles": "COC(=O)c1cc(CC2SC(=O)NC2=O)ccc1OCCn3c(CCCCC4CCCCC4)nc5ccccc35"}, {"compound_id": 3217517, "pref_name": "TRISODIUM BIS[2-HYDROXY-5-NITRO-3-[[2-OXO-1-[(PHENYLAMINO)CARBONYL]PROPYL]AZO]BENZENESULPHONATO(3-)]COBALTATE(3-)", "inchikey": "WPZBEKVKMIOWDO-VHEBQXMUSA-N", "inchi": "InChI=1S/C16H14N4O8S/c1-9(21)14(16(23)17-10-5-3-2-4-6-10)19-18-12-7-11(20(24)25)8-13(15(12)22)29(26,27)28/h2-8,14,22H,1H3,(H,17,23)(H,26,27,28)/b19-18+", "smiles": "[Na+].[Na+].[Na+].[Co+3].CC(=O)C(=N/Nc1cc(cc(c1[O-])[S]([O-])(=O)=O)[N+]([O-])=O)C(=O)[N-]c2ccccc2.CC(=O)C(=N/Nc3cc(cc(c3[O-])[S]([O-])(=O)=O)[N+]([O-])=O)C(=O)[N-]c4ccccc4"}, {"compound_id": 3225579, "pref_name": "2-AMINO-1,7,8,9-TETRAHYDRO-2-THIOXO-6H-PURIN-6-ONE", "inchikey": "JHEKNTQSGTVPAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)", "smiles": "Nc1nc(=O)c2c([nH]c(=S)[nH]2)[nH]1"}, {"compound_id": 3432101, "pref_name": "CITRONELLYL ACETATE", "inchikey": "JOZKFWLRHCDGJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3", "smiles": "CC(CCOC(=O)C)CCC=C(C)C"}, {"compound_id": 3247430, "pref_name": "BENZOYL CHLORIDE, 4-PENTYL-", "inchikey": "FBBRKYLXMNQFQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3", "smiles": "CCCCCc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3208507, "pref_name": "4-(5-METHYL-2-FURYL)PENTAN-2-ONE", "inchikey": "SNCJRRZMGMKMBW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c1-7(6-8(2)11)10-5-4-9(3)12-10/h4-5,7H,6H2,1-3H3", "smiles": "O=C(C)CC(C=1OC(=CC1)C)C"}, {"compound_id": 3197203, "pref_name": "(1R,2S,4R)-BORNYL ACETATE", "inchikey": "KGEKLUUHTZCSIP-YZRBJQDESA-N", "inchi": "InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m0/s1", "smiles": "CC(=O)O[C@H]1CC2CCC1(C)C2(C)C"}, {"compound_id": 3457523, "pref_name": "2-(8-METHOXY-2-OXO-2H-CHROMEN-3-YL)-5HCHROMENO[4,3-B]PYRIDIN-5-ONE", "inchikey": "NYPBVRFHLBLNQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13NO5/c1-26-18-8-4-5-12-11-15(22(25)28-20(12)18)16-10-9-14-19(23-16)13-6-2-3-7-17(13)27-21(14)24/h2-11H,1H3", "smiles": "COc1cccc2C=C(C(=O)Oc12)c3ccc4C(=O)Oc5ccccc5c4n3"}, {"compound_id": 3447058, "pref_name": "5-METHYLPYRAZOLO[3',4':4,5]THIAZOLO[2,3-C]-1,2,4-TRIAZOLE", "inchikey": "CACLKPLCEQSUCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N5S/c1-10-5-4(2-8-10)12-6-9-7-3-11(5)6/h2-3H,1H3", "smiles": "Cn1ncc2sc3nncn3c12"}, {"compound_id": 3218313, "pref_name": "2,5-DIMETHYL-2,4-HEXADIENE", "inchikey": "DZPCYXCBXGQBRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3", "smiles": "CC(=CC=C(C)C)C"}, {"compound_id": 3202276, "pref_name": "SAPONARIOSIDE E", "inchikey": 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"InChI=1S/C16H18O4S4/c1-13-3-7-15(8-4-13)23(17,18)21-11-12-22-24(19,20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)SCCSS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3198567, "pref_name": "METHACRYLYL COA", "inchikey": "NPALUEYCDZWBOV-NDZSKPAWSA-N", "inchi": "InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1", "smiles": "C=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O"}, {"compound_id": 3250216, "pref_name": "FAMPHUR", "inchikey": "JISACBWYRJHSMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3", "smiles": "COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C"}, {"compound_id": 3214246, "pref_name": "1-BROMO-3-METHYLCYCLOHEXANE", "inchikey": "CAKVGNXMAZLDPV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13Br/c1-6-3-2-4-7(8)5-6/h6-7H,2-5H2,1H3", "smiles": "BrC1CCCC(C)C1"}, {"compound_id": 3440471, "pref_name": "1-(THIAZOL-2-YL)-1H-BENZIMIDAZOLE", "inchikey": "ZVDHADHQPMXOIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N3S/c1-2-4-9-8(3-1)12-7-13(9)10-11-5-6-14-10/h1-7H", "smiles": "c1ccc2c(c1)ncn2c3nccs3"}, {"compound_id": 3201859, "pref_name": "METHYL LEVULINATE", "inchikey": "UAGJVSRUFNSIHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3", "smiles": "COC(=O)CCC(=O)C"}, {"compound_id": 3247139, "pref_name": "(+)-ISOCUPRESSIC ACID", "inchikey": "DOYKMKZYLAAOGH-DOEMEAPXSA-N", "inchi": "InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1", "smiles": "C/C(=CCO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C"}, {"compound_id": 3215309, 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"inchi": "InChI=1S/C15H15NO5S/c1-3-21-13(17)9-16-14(18)12(22-15(16)19)8-10-4-6-11(20-2)7-5-10/h4-8H,3,9H2,1-2H3/b12-8-", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C/c2ccc(OC)cc2)\\C1=O"}, {"compound_id": 3258485, "pref_name": "ETHANOL, 2-[(3-NITROPHENYL)SULFONYL]-", "inchikey": "VMORQDKKMBAQPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO5S/c10-4-5-15(13,14)8-3-1-2-7(6-8)9(11)12/h1-3,6,10H,4-5H2", "smiles": "OCCS(=O)(=O)c1cccc(c1)[N+]([O-])=O"}, {"compound_id": 3198824, "pref_name": "3,3-DIPHENYLPROPIONYL CHLORIDE", "inchikey": "UYXDQUAGGZJICS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClO/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2", "smiles": "ClC(=O)CC(c1ccccc1)c1ccccc1"}, {"compound_id": 3197997, "pref_name": "CIS-4B,5,9B,10-TETRAHYDROINDENO[2,1-A]INDENE", "inchikey": "WAOYYDRELAGSPG-HOTGVXAUSA-N", "inchi": "InChI=1/C16H14/c1-3-7-13-11(5-1)9-15-14-8-4-2-6-12(14)10-16(13)15/h1-8,15-16H,9-10H2", "smiles": "C=1C=CC2=C(C1)CC3C=4C=CC=CC4CC23"}, {"compound_id": 3210799, "pref_name": 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"Nc1cc(c(O)c2c1C(=O)c1c(O)c(cc(N)c1C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3200227, "pref_name": "ALPHA-TOMATINE", "inchikey": "REJLGAUYTKNVJM-SGXCCWNXSA-N", "inchi": "InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1", "smiles": "C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@]21CC[C@H](C)CN2"}, {"compound_id": 3258704, "pref_name": "1H-IMIDAZOLE-4,5-DIMETHANOL, 2-PHENYL-", "inchikey": "UUQQGGWZVKUCBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c14-6-9-10(7-15)13-11(12-9)8-4-2-1-3-5-8/h1-5,14-15H,6-7H2,(H,12,13)", "smiles": "OCc1c(CO)nc([nH]1)c1ccccc1"}, {"compound_id": 3428356, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-BUTYL-3-((2-METHYLTHIAZOL-4-YL)METHYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "PCJLKHNHECWWOF-MYYYXRDXSA-N", "inchi": "InChI=1S/C29H35N5O4S/c1-5-7-9-26-30-16-24(33(26)17-21-10-12-22(13-11-21)28(36)38-4)15-25-27(35)32(14-8-6-2)29(37)34(25)18-23-19-39-20(3)31-23/h10-13,15-16,19H,5-9,14,17-18H2,1-4H3/b25-15-", "smiles": "CCCCN1C(=O)N(Cc2csc(C)n2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3214120, "pref_name": "DIOCTYL HEXANEDIOATE", "inchikey": "NEHDRDVHPTWWFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC"}, {"compound_id": 3436615, "pref_name": "N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(2-METHYLQUINOLINE-4-YL)HYDRAZINE", "inchikey": "WZVHVYABNBLYPV-HFNBMXKMSA-N", "inchi": "InChI=1S/C32H37N3O5/c1-19-9-14-26-21(3)29(37-30-32(26)25(19)15-16-31(4,38-30)39-40-32)36-23-12-10-22(11-13-23)18-33-35-28-17-20(2)34-27-8-6-5-7-24(27)28/h5-8,10-13,17-19,21,25-26,29-30H,9,14-16H2,1-4H3,(H,34,35)/b33-18+/t19-,21-,25+,26+,29+,30-,31-,32-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(\\C=N\\Nc4cc(C)nc5ccccc45)cc3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3221917, "pref_name": "BUTYL ISOPROPYLDITHIOCARBAMATE", "inchikey": "XKKAHDOWLCACTR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NS2/c1-4-5-6-11-8(10)9-7(2)3/h7H,4-6H2,1-3H3,(H,9,10)", "smiles": "S=C(SCCCC)NC(C)C"}, {"compound_id": 3207812, "pref_name": "TRISODIUM 5-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-HYDROXY-3-[(2-HYDROXY-3-NITRO-5-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "YGJDZUMJNJRZBB-UHFFFAOYSA-K", "inchi": "InChI=1/C26H19N7O14S3.3Na/c1-12-22(26(36)32(31-12)14-5-3-2-4-6-14)29-27-17-9-15(48(39,40)41)7-13-8-20(50(45,46)47)23(25(35)21(13)17)30-28-18-10-16(49(42,43)44)11-19(24(18)34)33(37)38;;;/h2-11,22,34-35H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC3=CC(=C(N=NC=4C=C(C=C(C4O)[N+](=O)[O-])S(=O)(=O)[O-])C(O)=C23)S(=O)(=O)[O-])S(=O)(=O)[O-])C=5C=CC=CC5"}, {"compound_id": 3438937, "pref_name": "3-BUTYL-1-[2-(PIPERIDIN-1-YL)ETHYL]QUINAZOLINE-2,4(1H,3H)-DIONE", "inchikey": "LPBNYDBKCOQPLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O2/c1-2-3-13-22-18(23)16-9-5-6-10-17(16)21(19(22)24)15-14-20-11-7-4-8-12-20/h5-6,9-10H,2-4,7-8,11-15H2,1H3", "smiles": "CCCCN1C(=O)N(CCN2CCCCC2)c3ccccc3C1=O"}, {"compound_id": 3225868, "pref_name": "C3H3F4BR", "inchikey": "DAEGFYHVABZXJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3BrF4/c1-2(5,6)3(4,7)8/h1H3", "smiles": "CC(F)(F)C(F)(F)Br"}, {"compound_id": 3236978, "pref_name": "EPSILON-DECALACTONE", "inchikey": "YKVIWISPFDZYOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h9H,2-8H2,1H3", "smiles": "CCCCC1CCCCC(=O)O1"}, {"compound_id": 3451584, "pref_name": "1-((4-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)-1-HYDROXYCYCLOHEXYL)METHYL)-3-(2,4,6-TRICHLOROPHENYL)UREA", "inchikey": "HHSXPPPMJBSTHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27BrCl4N2O3/c29-20-3-6-25(38-15-18-1-4-21(30)5-2-18)19(12-20)11-17-7-9-28(37,10-8-17)16-34-27(36)35-26-23(32)13-22(31)14-24(26)33/h1-6,12-14,17,37H,7-11,15-16H2,(H2,34,35,36)", "smiles": "OC1(CNC(=O)Nc2c(Cl)cc(Cl)cc2Cl)CCC(Cc3cc(Br)ccc3OCc4ccc(Cl)cc4)CC1"}, {"compound_id": 3207932, "pref_name": "BENZOIC ACID, 2-[[3-(4-METHOXYPHENYL)-2-METHYLPROPYLIDENE]AMINO]-, METHYL ESTER", "inchikey": "DCVGBQPSFNIPPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO3/c1-14(12-15-8-10-16(22-2)11-9-15)13-20-18-7-5-4-6-17(18)19(21)23-3/h4-11,13-14H,12H2,1-3H3", "smiles": "COC(=O)c1ccccc1N=CC(C)Cc2ccc(OC)cc2"}, {"compound_id": 3429724, "pref_name": "2-(4-BROMOPHENYL)BENZO[D]OXAZOL-5-AMINE", "inchikey": "AONYSDWJNLNHHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9BrN2O/c14-9-3-1-8(2-4-9)13-16-11-7-10(15)5-6-12(11)17-13/h1-7H,15H2", "smiles": "Nc1ccc2oc(nc2c1)c3ccc(Br)cc3"}, {"compound_id": 3217744, "pref_name": "DI-TERT-BUTYL DICARBONATE", "inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3", "smiles": "O=C(OC(=O)OC(C)(C)C)OC(C)(C)C"}, {"compound_id": 3258872, "pref_name": "N-(METHOXYMETHYL)ACRYLAMIDE", "inchikey": "ULYOZOPEFCQZHH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9NO2/c1-3-5(7)6-4-8-2/h3H,1,4H2,2H3,(H,6,7)", "smiles": "O=C(C=C)NCOC"}, {"compound_id": 3210719, "pref_name": "4-METHOXYBENZALDEHYDE", "inchikey": "ZRSNZINYAWTAHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3", "smiles": "COc1ccc(C=O)cc1"}, {"compound_id": 3240643, "pref_name": "4-(PHENYLMETHOXY)AZOBENZENE", "inchikey": "SDKQJMOEGSAXET-UHFFFAOYSA-N", "inchi": 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3438813, "pref_name": "9-(4-HEXYLPIPERAZINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "JGNQGCFKLGJQFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31N3O2S/c1-2-3-4-5-9-25-10-12-26(13-11-25)23(28)17-6-7-21-19(15-17)18-8-14-29-16-20(18)22(27)24-21/h6-7,15H,2-5,8-14,16H2,1H3,(H,24,27)", "smiles": "CCCCCCN1CCN(CC1)C(=O)c2ccc3NC(=O)C4=C(CCSC4)c3c2"}, {"compound_id": 3436101, "pref_name": "(R)-ETHYL 5-AMINO-4-(4-FLUOROPHENYL)-2-METHYL-1,4,6,7,8,9-HEXAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "RDDFBAPIHCKOCC-SFHVURJKSA-N", "inchi": "InChI=1S/C22H24FN3O2/c1-3-28-22(27)17-12(2)25-21-19(18(17)13-8-10-14(23)11-9-13)20(24)15-6-4-5-7-16(15)26-21/h8-11,18H,3-7H2,1-2H3,(H3,24,25,26)/t18-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Nc2nc3CCCCc3c(N)c2[C@H]1c4ccc(F)cc4"}, {"compound_id": 3245930, "pref_name": "3,6-DITHIAOCTANE", "inchikey": "DCXDVGKTBDNYRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14S2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3", "smiles": "CCSCCSCC"}, {"compound_id": 3252004, "pref_name": "GAMMA-AMANITIN", "inchikey": "WVHGJJRMKGDTEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H54N10O13S/c1-5-16(2)31-36(59)42-12-29(54)43-26-15-63(62)38-22(21-7-6-19(51)8-23(21)46-38)10-24(33(56)41-13-30(55)47-31)44-37(60)32(17(3)18(4)50)48-35(58)27-9-20(52)14-49(27)39(61)25(11-28(40)53)45-34(26)57/h6-8,16-18,20,24-27,31-32,46,50-52H,5,9-15H2,1-4H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)", "smiles": "CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(C)O)C(=O)N2"}, {"compound_id": 3453194, "pref_name": "2-(5-ANILINO-1,3,4-THIADIAZOLE-2-YL)PHENOL", "inchikey": "BZKYEWHAZDRBRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3OS/c18-12-9-5-4-8-11(12)13-16-17-14(19-13)15-10-6-2-1-3-7-10/h1-9,18H,(H,15,17)", "smiles": "Oc1ccccc1c2nnc(Nc3ccccc3)s2"}, {"compound_id": 3433627, "pref_name": "(25R)-26-O-(BETA-D-GLUCOPYRANOSYL)FUROST-5-EN-3BETA,22ALPHA,26-TRIOL 3-O-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-BETA-D-GLUCOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSIDE", "inchikey": "RPYHJEFMMXMMHG-AATSBFCISA-N", "inchi": "InChI=1S/C51H84O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-40(62)36(58)33(55)22(3)67-46)42(64)43(31(18-54)71-48)72-47-41(63)38(60)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1", "smiles": "C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O"}, {"compound_id": 3251776, "pref_name": "CEFTERAM PIVOXIL\u00c2\u00a0", "inchikey": "UIYAXIPXULMHAI-BQYZVRGLSA-N", "inchi": "InChI=1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)/b28-13+/t14-,18-/m1/s1", "smiles": "O=C2N1/C(=C(CS[C@@H]1[C@@H]2NC(=O)C(=NOC)c3nc(sc3)N)Cn4nc(nn4)C)C(=O)OCOC(=O)C(C)(C)C"}, {"compound_id": 3436296, "pref_name": "2-[3-(4-ETHYL-PIPERZIN-1YL)-PROPYL]-4-FURAN-2-YLMETHYL-6-PHENYL-2H-PYRIDAZIN-3-ONE", "inchikey": "QNWVRGCGHPDHQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N4O2/c1-2-26-13-15-27(16-14-26)11-7-12-28-24(29)21(18-22-10-6-17-30-22)19-23(25-28)20-8-4-3-5-9-20/h3-6,8-10,17,19H,2,7,11-16,18H2,1H3", "smiles": "CCN1CCN(CCCN2N=C(C=C(Cc3occc3)C2=O)c4ccccc4)CC1"}, {"compound_id": 3236206, "pref_name": "1-HYDROXY-4-METHYL-2-PENTANONE", "inchikey": "ARVGGOVEVYSUPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-5(2)3-6(8)4-7/h5,7H,3-4H2,1-2H3", "smiles": "CC(C)CC(=O)CO"}, {"compound_id": 3255741, "pref_name": "2-BUTYLISOTHIOURONIUM CHLORIDE", "inchikey": "NKSOMTCINVNMER-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12N2S.ClH/c1-2-3-4-8-5(6)7;/h2-4H2,1H3,(H3,6,7);1H", "smiles": "[Cl-].S(C(N)=[NH2+])CCCC"}, {"compound_id": 3250106, "pref_name": "5-[(2-AMINOCYCLOHEXYL)METHYL]-2-METHYLCYCLOHEXYLAMINE", "inchikey": "JVTXSALWHXVWIG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28N2/c1-10-6-7-11(9-14(10)16)8-12-4-2-3-5-13(12)15/h10-14H,2-9,15-16H2,1H3", "smiles": "NC1CCCCC1CC2CCC(C)C(N)C2"}, {"compound_id": 3230519, "pref_name": "2-CHLORO-N-METHYL-N-(4-NITROPHENYL)ACETAMIDE", "inchikey": "JAWLWNKATJAODJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN2O3/c1-11(9(13)6-10)7-2-4-8(5-3-7)12(14)15/h2-5H,6H2,1H3", "smiles": "CN(C(=O)CCl)c1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3218769, "pref_name": "2,4-DICYCLOPENTYL-6-ISOPROPYL-M-CRESOL", "inchikey": "VOPQGBODWYLZQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30O/c1-13(2)17-12-18(15-8-4-5-9-15)14(3)19(20(17)21)16-10-6-7-11-16/h12-13,15-16,21H,4-11H2,1-3H3", "smiles": "CC(C)c1cc(C2CCCC2)c(C)c(C2CCCC2)c1O"}, {"compound_id": 3237775, "pref_name": "1-HYDROXY-4-((3-METHOXYPROPYL)AMINO)ANTHRAQUINONE", "inchikey": "CTKVYBVRHPGRCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO4/c1-23-10-4-9-19-13-7-8-14(20)16-15(13)17(21)11-5-2-3-6-12(11)18(16)22/h2-3,5-8,19-20H,4,9-10H2,1H3", "smiles": "COCCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O"}, {"compound_id": 3433041, "pref_name": "2-HYDROXY-4-METHOXY-3,6-DIMETHYLBENZOIC ACID", "inchikey": "BMRVNZZVDSVOQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-5-4-7(14-3)6(2)9(11)8(5)10(12)13/h4,11H,1-3H3,(H,12,13)", "smiles": "COc1cc(C)c(C(=O)O)c(O)c1C"}, {"compound_id": 3241877, "pref_name": "S-(2-AMINOETHYL)-L-CYSTEINE DIHYDROCHLORIDE", "inchikey": "RWNHRLZFUHPJQN-FHNDMYTFSA-N", "inchi": "InChI=1/C5H12N2O2S.2ClH/c6-1-2-7-4(3-10)5(8)9;;/h4,7,10H,1-3,6H2,(H,8,9);2*1H", "smiles": "Cl.Cl.NCCN[C@@H](CS)C(=O)O"}, {"compound_id": 3223740, "pref_name": "N-METHYLOL-N'-(METHOXYMETHYL)UREA", "inchikey": "DATBHDRXGLZCHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O3/c1-9-3-6-4(8)5-2-7/h7H,2-3H2,1H3,(H2,5,6,8)", "smiles": "COCNC(=O)NCO"}, {"compound_id": 3203893, "pref_name": "HEPTANE, 3,4,5-TRIMETHYL-", "inchikey": "LJIIBBYARMPSMT-UHFFFAOYSA-N", "smiles": "CCC(C)C(C)C(C)CC"}, {"compound_id": 3238285, "pref_name": "N,N'-DIOCTYL-P-PHENYLENEDIAMINE", "inchikey": "DFNXHHNFURNWAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40N2/c1-3-5-7-9-11-13-19-23-21-15-17-22(18-16-21)24-20-14-12-10-8-6-4-2/h15-18,23-24H,3-14,19-20H2,1-2H3", "smiles": "CCCCCCCCNC1=CC=C(C=C1)NCCCCCCCC"}, {"compound_id": 3246650, "pref_name": "SILVEX, DIPROPYLENE GLYCOL ISOBUTYL ETHER ESTER", "inchikey": "QWYUFCPOEFEPEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23Cl3O5/c1-4-11(2)23-7-5-22-6-8-24-17(21)12(3)25-16-10-14(19)13(18)9-15(16)20/h9-12H,4-8H2,1-3H3", "smiles": "CCC(C)OCCOCCOC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3441560, "pref_name": "1-ISOPENTYLOXY-4-PROPOXYBENZENE", "inchikey": "VZYMDDWPGUOONY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-4-10-15-13-5-7-14(8-6-13)16-11-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3", "smiles": "CCCOc1ccc(OCCC(C)C)cc1"}, {"compound_id": 3247896, "pref_name": "3-METHOXYPROPIONITRILE", "inchikey": "OOWFYDWAMOKVSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO/c1-6-4-2-3-5/h2,4H2,1H3", "smiles": "COCCC#N"}, {"compound_id": 3234162, "pref_name": "2,3-DIHYDRO-5-(2-HYDROXYETHYL)-6-METHYL-2-THIOXO-1H-PYRIMIDIN-4-ONE", "inchikey": "ADOJVBUVXRZBHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2S/c1-4-5(2-3-10)6(11)9-7(12)8-4/h10H,2-3H2,1H3,(H2,8,9,11,12)", "smiles": "Cc1c(CCO)c(=O)[nH]c(=S)[nH]1"}, {"compound_id": 3258072, "pref_name": "CHOLINE GLYCEROPHOSPHATE", "inchikey": "ZUXLRNSUFXEQOD-UHFFFAOYSA-L", "inchi": "InChI=1/2C5H14NO.C3H9O6P/c2*1-6(2,3)4-5-7;4-1-3(5)2-9-10(6,7)8/h2*7H,4-5H2,1-3H3;3-5H,1-2H2,(H2,6,7,8)/q2*+1;/p-2", "smiles": "C[N+](C)(C)CCO.C[N+](C)(C)CCO.OCC(O)COP(=O)([O-])[O-]"}, {"compound_id": 3218544, "pref_name": "BENZENESULFONYL CHLORIDE, 2,3-DIMETHYL-5-NITRO-", "inchikey": "VPPPQFAKKFQYGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO4S/c1-5-3-7(10(11)12)4-8(6(5)2)15(9,13)14/h3-4H,1-2H3", "smiles": "Cc1cc(cc(c1C)S(=O)(=O)Cl)[N+](=O)[O-]"}, {"compound_id": 2318708, "pref_name": "BALAMAPIMOD", "inchikey": "CVAKNHIXTWLGJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32ClN7OS/c1-36-14-9-33-30(36)40-28-6-5-21(15-24(28)31)35-29-20(18-32)19-34-25-17-26(27(39-2)16-23(25)29)38-12-7-22(8-13-38)37-10-3-4-11-37/h5-6,9,14-17,19,22H,3-4,7-8,10-13H2,1-2H3,(H,34,35)", "smiles": "COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1N1CCC(N2CCCC2)CC1"}, {"compound_id": 3444303, "pref_name": "4-CHLOROPHENYLHYDRAZONO-1H-TETRAZOL-5-YL-ACETONITRILE", "inchikey": "BPYRDCGQTXCJJG-MDWZMJQESA-N", "inchi": "InChI=1S/C9H6ClN7/c10-6-1-3-7(4-2-6)12-13-8(5-11)9-14-16-17-15-9/h1-4,12H,(H,14,15,16,17)/b13-8+", "smiles": "Clc1ccc(N\\N=C(/C#N)\\c2nnn[nH]2)cc1"}, {"compound_id": 3219323, "pref_name": "MALTODEXTRIN", "inchikey": "GZCGUPFRVQAUEE-SLPGGIOYSA-N", "inchi": "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O"}, {"compound_id": 2130138, "pref_name": "SITAGLIPTIN", "inchikey": "MFFMDFFZMYYVKS-SECBINFHSA-N", "inchi": "InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1", "smiles": "N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F"}, {"compound_id": 3245937, "pref_name": "(2E)-1-METHYL-2-(NITROMETHYLIDENE)PYRROLIDINE", "inchikey": "BJFPEODODUCJLP-AATRIKPKSA-N", "inchi": "InChI=1S/C6H10N2O2/c1-7-4-2-3-6(7)5-8(9)10/h5H,2-4H2,1H3/b6-5+", "smiles": "CN1CCCC1=C/[N+]([O-])=O"}, {"compound_id": 3455267, "pref_name": "6-METHYL-3-(4-METHYLBENZYLOXY)-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "UCMVEWAKDVIGAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O/c1-13-6-8-15(9-7-13)12-26-19-18(10-14(2)24-25-19)16-4-3-5-17(11-16)20(21,22)23/h3-11H,12H2,1-2H3", "smiles": "Cc1ccc(COc2nnc(C)cc2c3cccc(c3)C(F)(F)F)cc1"}, {"compound_id": 3252293, "pref_name": "16-A,17-A-EPOXY-3-\u00df-HYDROXYPREGN-5-EN-20-ONE", "inchikey": "UQVIXFCYKBWZPJ-XXHSLLPRSA-N", "inchi": "InChI=1/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3", "smiles": "O=C(C)C12OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC31C"}, {"compound_id": 3223696, "pref_name": "2,4-DIMETHYLBENZYL ALCOHOL", "inchikey": "QUIMJTKRVOBTQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-7-3-4-9(6-10)8(2)5-7/h3-5,10H,6H2,1-2H3", "smiles": "Cc1cc(C)c(CO)cc1"}, {"compound_id": 3212024, "pref_name": "3-METHYLBUTYL ACETATE", "inchikey": "MLFHJEHSLIIPHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3", "smiles": "CC(C)CCOC(C)=O"}, {"compound_id": 3432008, "pref_name": "SID56436734 ", "inchikey": "KDWBMZLQPODRSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClFNO/c14-11-8-10(6-7-12(11)15)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)", "smiles": "Fc1ccc(NC(=O)c2ccccc2)cc1Cl"}, {"compound_id": 3238096, "pref_name": "3-(3-PYRIDYLMETHYLAMINO)PROPANENITRILE", "inchikey": "QLXCYILNQJKHLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3/c10-4-2-6-12-8-9-3-1-5-11-7-9/h1,3,5,7,12H,2,6,8H2", "smiles": "N#CCCNCc1cccnc1"}, {"compound_id": 3234624, "pref_name": "2-(6-METHOXY-3-METHYL-2(3H)-BENZOTHIAZOLYLIDENE)-N-PHENYLETHANETHIOAMIDE", "inchikey": "DOWNCJYKXRRKRN-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16N2OS2/c1-19-14-9-8-13(20-2)10-15(14)22-17(19)11-16(21)18-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,18,21)", "smiles": "S=C(C=C1SC2=CC(OC)=CC=C2N1C)NC=3C=CC=CC3"}, {"compound_id": 3233028, "pref_name": "9,10-ANTHRACENEDIONE, 1-(PHENYLAMINO)-", "inchikey": "XRIGHGYEGNDPEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO2/c22-19-14-9-4-5-10-15(14)20(23)18-16(19)11-6-12-17(18)21-13-7-2-1-3-8-13/h1-12,21H", "smiles": "O=C1c2c(cccc2)C(=O)c2c1cccc2Nc1ccccc1"}, {"compound_id": 3232564, "pref_name": "PROPANEDIOIC ACID, 2-BROMO-, 1,3-DIETHYL ESTER", "inchikey": "FNJVDWXUKLTFFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(Br)C(=O)OCC"}, {"compound_id": 3218319, "pref_name": "METHYL 3-METHYL-2-BUTENYLSULPHIDE", "inchikey": "DMPDXBNHHLOMSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12S/c1-6(2)4-5-7-3/h4H,5H2,1-3H3", "smiles": "C/C(C)=CCSC"}, {"compound_id": 3445697, "pref_name": "2-(1,3-BENZOTHIAZOL-2-YLSULFANYL)-N'-[4-(4-METHYLPHENOXY)BENZYLIDENE]ACETOHYDRAZIDE", "inchikey": "SYBJKYXFYJUARF-ZVHZXABRSA-N", "inchi": "InChI=1S/C23H19N3O2S2/c1-16-6-10-18(11-7-16)28-19-12-8-17(9-13-19)14-24-26-22(27)15-29-23-25-20-4-2-3-5-21(20)30-23/h2-14H,15H2,1H3,(H,26,27)/b24-14+", "smiles": "Cc1ccc(Oc2ccc(\\C=N\\NC(=O)CSc3nc4ccccc4s3)cc2)cc1"}, {"compound_id": 3443827, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(2-METHOXYPHENYL)AMIDE", "inchikey": "ZLGOFMKDBZCHGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O5/c1-30-18-7-3-2-6-16(18)24-22(29)15-12-25(9-10-26)20-13-5-4-8-23-19(13)17(27)11-14(20)21(15)28/h2-8,11-12,26-27H,9-10H2,1H3,(H,24,29)", "smiles": "COc1ccccc1NC(=O)C2=CN(CCO)c3c(cc(O)c4ncccc34)C2=O"}, {"compound_id": 3197481, "pref_name": "PROPANENITRILE, 3-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL](2-HYDROXYETHYL)AMINO]-", "inchikey": "QDBJRXJHWACKOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN5O3/c1-13-11-14(23(9-10-25)8-2-7-20)3-5-17(13)21-22-18-6-4-15(24(26)27)12-16(18)19/h3-6,11-12,25H,2,8-10H2,1H3/b22-21+", "smiles": "Cc1c(ccc(c1)N(CCO)CCC#N)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3456960, "pref_name": "1-(4-CHLORO-2-FLUORO-5-PHENOXYPHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "QWVBCYGTMBWKLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClF3N3O2/c1-9-21-23(16(24)22(9)15(19)20)13-8-14(11(17)7-12(13)18)25-10-5-3-2-4-6-10/h2-8,15H,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(Oc3ccccc3)c(Cl)cc2F"}, {"compound_id": 3229887, "pref_name": "PROPYL LAURATE", "inchikey": "FTBUKOLPOATXGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-15(16)17-14-4-2/h3-14H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCCC"}, {"compound_id": 3225081, "pref_name": "5H-DIBENZ(B,E)AZEPINE-6,11-DIONE", "inchikey": "USJALFVAJSYMSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO2/c16-13-9-5-1-2-6-10(9)14(17)15-12-8-4-3-7-11(12)13/h1-8H,(H,15,17)", "smiles": "O=c1[nH]c2ccccc2c(=O)c2c1cccc2"}, {"compound_id": 3252363, "pref_name": "BENZYL (3,14,25-TRIHYDROXY-2,10,13,21,24-PENTAOXO-3,9,14,20,25-PENTAAZATRIACONTAN-30-YL)CARBAMATE", "inchikey": "BTCAPIKJGBGTST-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H54N6O10/c1-27(40)37(46)23-11-3-8-20-34-29(41)16-18-31(43)38(47)24-12-4-9-21-35-30(42)17-19-32(44)39(48)25-13-5-10-22-36-33(45)49-26-28-14-6-2-7-15-28/h2,6-7,14-15,46-48H,3-5,8-13,16-26H2,1H3,(H,34,41)(H,35,42)(H,36,45)", "smiles": "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)OCc1ccccc1"}, {"compound_id": 3236292, "pref_name": "BATANOPRIDE", "inchikey": "ZYOJXUNLLOBURP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26ClN3O3/c1-5-21(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)24-12(4)11(3)22/h9-10,12H,5-8,19H2,1-4H3,(H,20,23)", "smiles": "CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=O"}, {"compound_id": 3253654, "pref_name": "DIBEHENYL METHYLAMINE", "inchikey": "PORMVGDBMPISFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H93N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46(3)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-45H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2320575, "pref_name": "FENBUFEN", "inchikey": "ZPAKPRAICRBAOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)", "smiles": "O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1"}, {"compound_id": 3252679, "pref_name": "N-CHLORO-2-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]PROPIONAMIDE", "inchikey": "DNZRWVNXKTZXDM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11ClF3NO/c1-7(2)10(17)16(12)9-5-3-4-8(6-9)11(13,14)15/h3-7H,1-2H3", "smiles": "O=C(N(Cl)C1=CC=CC(=C1)C(F)(F)F)C(C)C"}, {"compound_id": 3428230, "pref_name": "3,3',5'-TRI-O-METHYLPICEATANNOL ", "inchikey": "QEHTYBCDRGQJGN-SNAWJCMRSA-N", "inchi": "InChI=1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-16(18)17(10-12)21-3/h4-11,18H,1-3H3/b5-4+", "smiles": "COc1cc(OC)cc(\\C=C\\c2ccc(O)c(OC)c2)c1"}, {"compound_id": 3237247, "pref_name": "PYRIDINE, 2,6-DIMETHYL-, 1-OXIDE", "inchikey": "LIDGFHXPUOJZMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3", "smiles": "Cc1cccc(C)[n+]1[O-]"}, {"compound_id": 3260870, "pref_name": "2-(2-PHENYLACETAMIDO)ACETALDEHYDE OXIME", "inchikey": "ZAUBTQVVIVFNPC-GHXNOFRVSA-N", "inchi": "InChI=1/C10H12N2O2/c13-10(11-6-7-12-14)8-9-4-2-1-3-5-9/h1-5,7,14H,6,8H2,(H,11,13)", "smiles": "O=C(NCC=NO)CC=1C=CC=CC1"}, {"compound_id": 2321632, "pref_name": "BQ 788", "inchikey": "LPAHKJMGDSJDRG-DJYQTOCQSA-N", "inchi": "InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t21-,22+,25-,26-,27+/m1/s1", "smiles": "CCCC[C@@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O"}, {"compound_id": 3257479, "pref_name": "O-ETHYL HYDROGEN PROPYLPHOSPHONATE", "inchikey": "FJDJZPWIPLUDIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13O3P/c1-3-5-9(6,7)8-4-2/h3-5H2,1-2H3,(H,6,7)", "smiles": "CCC[P](O)(=O)OCC"}, {"compound_id": 3241990, "pref_name": "PYRENE, 1,6-DIBROMO-", "inchikey": "JRCJYPMNBNNCFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8Br2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H", "smiles": "Brc1ccc2ccc3c(Br)ccc4ccc1c2c34"}, {"compound_id": 3219375, "pref_name": "IFOXETINE", "inchikey": "ZHFIAFNZGWCLHU-YPMHNXCESA-N", "inchi": "InChI=1S/C13H19NO2/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15/h3-5,11,13-15H,6-8H2,1-2H3/t11-,13+/m1/s1", "smiles": "Cc1cccc(O[C@H]2CCNC[C@H]2O)c1C"}, {"compound_id": 3211787, "pref_name": "2-HYDROXY-3-METHYL-1,4-NAPHTHOQUINONE", "inchikey": "LULCPJWUGUVEFU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H8O3/c1-6-9(12)7-4-2-3-5-8(7)11(14)10(6)13/h2-5,13H,1H3", "smiles": "O=C1C(O)=C(C(=O)C=2C=CC=CC12)C"}, {"compound_id": 3460376, "pref_name": "1-CYCLOPROPYL-6-FLUORO-7-(4-MORPHOLIN-4-YLMETHYL-[1,2,3]TRIAZOL-1-YL)-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "DIXCMUJPKFMADG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20FN5O4/c21-16-7-14-17(25(13-1-2-13)11-15(19(14)27)20(28)29)8-18(16)26-10-12(22-23-26)9-24-3-5-30-6-4-24/h7-8,10-11,13H,1-6,9H2,(H,28,29)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(CN5CCOCC5)nn4"}, {"compound_id": 3243481, "pref_name": "7-[[4,6-BIS[4-(2-AMINOETHYL)-1-PIPERAZINYL]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[[4-(6-METHYLBENZOTHIAZOL-2-YL)PHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID HYDROCHLORIDE", "inchikey": "IYOLGDGAALODEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C39H45N13O4S2.ClH/c1-25-2-9-31-32(22-25)57-36(43-31)26-3-5-28(6-4-26)47-48-34-33(58(54,55)56)24-27-23-29(7-8-30(27)35(34)53)42-37-44-38(51-18-14-49(12-10-40)15-19-51)46-39(45-37)52-20-16-50(13-11-41)17-21-52;/h2-9,22-24,53H,10-21,40-41H2,1H3,(H,54,55,56)(H,42,44,45,46);1H", "smiles": "Cl.O=S(=O)(O)C=1C=C2C=C(C=CC2=C(O)C1N=NC3=CC=C(C=C3)C4=NC5=CC=C(C=C5S4)C)NC=6N=C(N=C(N6)N7CCN(CCN)CC7)N8CCN(CCN)CC8"}, {"compound_id": 3231738, "pref_name": "PHOSPHONIC ACID, (HYDROXYMETHYL)-", "inchikey": "GTTBQSNGUYHPNK-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)", "smiles": "OCP(=O)(O)O"}, {"compound_id": 3459950, "pref_name": "N-(4-(N-((3-(4-CHLOROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "DWUKWRHUPYORMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19ClN4O4S/c1-15(29)26-17-8-12-19(13-9-17)33(31,32)25-14-22-27-21-5-3-2-4-20(21)23(30)28(22)18-10-6-16(24)7-11-18/h2-13,25H,14H2,1H3,(H,26,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccc(Cl)cc4"}, {"compound_id": 3456472, "pref_name": "(3AR,4R,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 2-(NAPHTHALEN-1-YL)ACETATE", "inchikey": "MPIDUNOHMLTMQF-NNFCHQEDSA-N", "inchi": "InChI=1S/C35H34O9/c1-38-26-16-23-24(17-27(26)39-2)33(44-30(36)15-20-11-8-10-19-9-6-7-12-22(19)20)25-18-43-35(37)32(25)31(23)21-13-28(40-3)34(42-5)29(14-21)41-4/h6-14,16-17,25,31-33H,15,18H2,1-5H3/t25-,31+,32-,33-/m0/s1", "smiles": "COc1cc2[C@H](OC(=O)Cc3cccc4ccccc34)[C@H]5COC(=O)[C@@H]5[C@H](c6cc(OC)c(OC)c(OC)c6)c2cc1OC"}, {"compound_id": 3256015, "pref_name": "PHENOL, 2,4-BIS(1,1-DIMETHYLETHYL)-, SODIUM SALT", "inchikey": "ZDPVQLNNWLCTPU-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H22O.Na/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;/h7-9,15H,1-6H3;/q;+1/p-1", "smiles": "[Na+].CC(C)(C)C1=CC=C([O-])C(=C1)C(C)(C)C"}, {"compound_id": 3440232, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-P-TOLYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "FCDYSMRBEOJMKY-ZXVVBBHZSA-N", "inchi": "InChI=1S/C30H30N2O5/c1-20-9-11-23(12-10-20)29-17-28(31-32(29)21(2)33)22-13-15-25(16-14-22)37-18-24-7-5-6-8-26(24)27(19-35-3)30(34)36-4/h5-16,19,29H,17-18H2,1-4H3/b27-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4ccc(C)cc4)C(=O)C"}, {"compound_id": 3439171, "pref_name": "N-[2-(4-CHLORO-PHENYL)-5-(4-METHOXY-BENZYLIDENE)-4-OXOTHIAZOLIDIN-3-YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "COQJNMWJIGCVOP-DIBXZPPDSA-N", "inchi": "InChI=1S/C30H23ClN2O3S/c1-36-26-17-7-20(8-18-26)19-27-29(35)33(30(37-27)24-13-15-25(31)16-14-24)32-28(34)23-11-9-22(10-12-23)21-5-3-2-4-6-21/h2-19,30H,1H3,(H,32,34)/b27-19-", "smiles": "COc1ccc(\\C=C\\2/SC(N(NC(=O)c3ccc(cc3)c4ccccc4)C2=O)c5ccc(Cl)cc5)cc1"}, {"compound_id": 3216647, "pref_name": "ADAMEXINE", "inchikey": "HJJAXSOTUNRQSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26Br2N2O/c1-12(25)23-19-16(6-17(21)7-18(19)22)11-24(2)20-8-13-3-14(9-20)5-15(4-13)10-20/h6-7,13-15H,3-5,8-11H2,1-2H3,(H,23,25)/t13-,14+,15-,20-", "smiles": "CN(Cc1c(NC(=O)C)c(Br)cc(Br)c1)C12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3251650, "pref_name": "1,3-DIOXONANE", "inchikey": "BQLZNUMAQHULJO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O2/c1-2-4-6-9-7-8-5-3-1/h1-7H2", "smiles": "O1COCCCCCC1"}, {"compound_id": 3246676, "pref_name": "TRICYCLO(3.3.1.1'3,7)DEC-1-YLMETHANOL", "inchikey": "MDVGOOIANLZFCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,12H,1-7H2/t8-,9+,10-,11-", "smiles": "OCC12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3437588, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(6-METHOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "BXOVOPVQYZMELM-BWZSZYTASA-N", "inchi": "InChI=1S/C21H25N5O5/c1-30-12-5-6-13-11(7-12)3-2-4-14(13)25-19-16-20(23-9-22-19)26(10-24-16)21-18(29)17(28)15(8-27)31-21/h5-7,9-10,14-15,17-18,21,27-29H,2-4,8H2,1H3,(H,22,23,25)/t14?,15-,17-,18-,21-/m1/s1", "smiles": "COc1ccc2C(CCCc2c1)Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O"}, {"compound_id": 3243106, "pref_name": "2-ISOPROPYLMALIC ACID", "inchikey": "BITYXLXUCSKTJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)", "smiles": "CC(C)C(CC(=O)O)(C(=O)O)O"}, {"compound_id": 3239924, "pref_name": "(S)-3-HYDROXY-A-[(METHYLAMINO)METHYL]BENZYL ALCOHOL", "inchikey": "SONNWYBIRXJNDC-SECBINFHSA-N", "inchi": "InChI=1/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3", "smiles": "CNC[C@@H](O)c1cccc(O)c1"}, {"compound_id": 3193851, "pref_name": "BIS(2,3-DIHYDROXYPROPYL) 3,3'-THIOBISPROPIONATE", "inchikey": "OOTUIMGUOKCPKY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O8S/c13-5-9(15)7-19-11(17)1-3-21-4-2-12(18)20-8-10(16)6-14/h9-10,13-16H,1-8H2", "smiles": "O=C(OCC(O)CO)CCSCCC(=O)OCC(O)CO"}, {"compound_id": 3238990, "pref_name": "TRICHOSTATIN A", "inchikey": "RTKIYFITIVXBLE-QEQCGCAPSA-N", "inchi": "InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1", "smiles": "C[C@H](/C=C(C)/C=C/C(=O)NO)C(=O)c1ccc(cc1)N(C)C"}, {"compound_id": 3257376, "pref_name": "DECYL METHACRYLATE", "inchikey": "GTBGXKPAKVYEKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-12-16-14(15)13(2)3/h2,4-12H2,1,3H3", "smiles": "CCCCCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3199657, "pref_name": "4-ISOXAZOLECARBOXYLIC ACID, 5-METHYL-3-PHENYL-", "inchikey": "PENHKTNQUJMHIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)", "smiles": "Cc1c(C(=O)O)c(no1)c1ccccc1"}, {"compound_id": 3237404, "pref_name": "1,2,3,6-TETRAHYDRO--METHYL-3,6-METHANOPHTHALIC ANHYDRIDE", "inchikey": "SBKPSHZVULRXED-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O3/c1-4-5-2-3-6(4)8-7(5)9(11)13-10(8)12/h2-8H,1H3", "smiles": "O=C1OC(=O)C2C3C=CC(C12)C3C"}, {"compound_id": 3443950, "pref_name": "2-(2-METHYLQUINOLIN-4-YL)-5-(METHYLSULFONYL)-1,3,4-OXADIAZOLE", "inchikey": "KBUXHISDKABVPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O3S/c1-8-7-10(9-5-3-4-6-11(9)14-8)12-15-16-13(19-12)20(2,17)18/h3-7H,1-2H3", "smiles": "Cc1cc(c2oc(nn2)S(=O)(=O)C)c3ccccc3n1"}, {"compound_id": 3210897, "pref_name": "HEXAHYDROPHTHALIDE", "inchikey": "WLYUMBPDHPMKHM-BQBZGAKWSA-N", "inchi": "InChI=1S/C8H12O2/c9-8-7-4-2-1-3-6(7)5-10-8/h6-7H,1-5H2/t6-,7-/m0/s1", "smiles": "O=C1OC[C@@H]2CCCC[C@H]12"}, {"compound_id": 3250188, "pref_name": "ETHYL 2-IODOBENZOATE", "inchikey": "QOUFDDUDXYJWHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1ccccc1I"}, {"compound_id": 3219072, "pref_name": "3,4-DIHYDRO-2H-1-BENZOTHIOPYRAN-8-OL", "inchikey": "RGGVNXXEMZOMQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10OS/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1,3,5,10H,2,4,6H2", "smiles": "Oc1cccc2c1SCCC2"}, {"compound_id": 3235165, "pref_name": "2,2,6-TRIMETHYL-4H-1,3-DIOXIN-4-ONE", "inchikey": "XFRBXZCBOYNMJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3", "smiles": "CC1=CC(=O)OC(C)(C)O1"}, {"compound_id": 3238470, "pref_name": "2,2,3,3,4,4,5,5,5-NONAFLUOROPENTANE-1,1-DIOL", "inchikey": "OKBXLDZUHBWJBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3F9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h1,15-16H", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)O"}, {"compound_id": 3232348, "pref_name": "AILANTINOL B", "inchikey": "WTDQKXYYDYGVFN-PYCUNDFFSA-N", "inchi": "InChI=1S/C20H26O8/c1-8-4-10(21)14(23)17(2)9(8)5-12-19-7-27-20(26,15(17)19)16(24)18(3,25)11(19)6-13(22)28-12/h4,9,11-12,14-16,23-26H,5-7H2,1-3H3/t9-,11-,12+,14+,15+,16+,17+,18-,19+,20+/m0/s1", "smiles": "CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@]([C@@H]4CC(=O)O3)(C)O)O)(OC5)O)C)O"}, {"compound_id": 3259165, "pref_name": "3-HYDROXY-2-METHOXYBENZYL ALCOHOL", "inchikey": "ZJXAUXOXMRUTTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-11-8-6(5-9)3-2-4-7(8)10/h2-4,9-10H,5H2,1H3", "smiles": "COc1c(CO)cccc1O"}, {"compound_id": 3211533, "pref_name": "17ALPHA-ACETOXY-19-NORPROGESTERONE", "inchikey": "MTSLFKWJINJVBO-ZCPXKWAGSA-N", "inchi": "InChI=1S/C22H30O4/c1-13(23)22(26-14(2)24)11-9-20-19-6-4-15-12-16(25)5-7-17(15)18(19)8-10-21(20,22)3/h12,17-20H,4-11H2,1-3H3/t17-,18+,19+,20-,21-,22-/m0/s1", "smiles": "CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C(C)=O"}, {"compound_id": 3259169, "pref_name": "4-CYANOPHENYL OCTANOATE", "inchikey": "XRSCWCVKLXEFJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO2/c1-2-3-4-5-6-7-15(17)18-14-10-8-13(12-16)9-11-14/h8-11H,2-7H2,1H3", "smiles": "CCCCCCCC(=O)Oc1ccc(cc1)C#N"}, {"compound_id": 3434295, "pref_name": "(E/Z)-13-(2-(4-CHLORO-3-METHYLPHENOXY)PROPANOYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "OCNNBCMKRHJNDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36ClNO5/c1-19-18-22(15-16-23(19)26)31-20(2)25(29)32-27-21-12-9-7-5-3-4-6-8-10-14-24(28)30-17-11-13-21/h15-16,18,20H,3-14,17H2,1-2H3", "smiles": "CC(Oc1ccc(Cl)c(C)c1)C(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3254728, "pref_name": "CASTOR OIL FATTY ACIDS, ETHOXYLATED GLYCEROL ESTERS", "inchikey": "QUANRIQJNFHVEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O3.C2H4O/c4-1-3(6)2-5;1-2-3-1/h3-6H,1-2H2;1-2H2", "smiles": "C1CO1.OCC(O)CO"}, {"compound_id": 3460737, "pref_name": "N-[2-(INDOL-3-YL)-4-OXO-THIAZOLIDIN-3-YL]-2-(METHANESULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "PYRYOFFKOJITNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O4S3/c1-32(28,29)24-20-18(13-7-3-5-9-16(13)31-20)19(27)23-25-17(26)11-30-21(25)14-10-22-15-8-4-2-6-12(14)15/h2,4,6,8,10,12,15,21-22,24H,3,5,7,9,11H2,1H3,(H,23,27)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(SCC3=O)C4=CNC5C=CC=CC45"}, {"compound_id": 3232297, "pref_name": "BENZENESULFONIC ACID, 4-PENTADECYL-", "inchikey": "VUYWJXDCUBLTLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18-21(19-17-20)25(22,23)24/h16-19H,2-15H2,1H3,(H,22,23,24)", "smiles": "CCCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 2318840, "pref_name": "AZD-3839", "inchikey": "MRXBCEQZNKUUIP-DEOSSOPVSA-N", "inchi": "InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1", "smiles": "NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21"}, {"compound_id": 3449198, "pref_name": "ISOPROPYL 4-(4,6-DIMETHYLPYRIMIDIN-2-YLOXY)PHENOXY ACETATE", "inchikey": "QBRWEGRRPGFAMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O4/c1-11(2)22-16(20)10-21-14-5-7-15(8-6-14)23-17-18-12(3)9-13(4)19-17/h5-9,11H,10H2,1-4H3", "smiles": "CC(C)OC(=O)COc1ccc(Oc2nc(C)cc(C)n2)cc1"}, {"compound_id": 3447905, "pref_name": "GLAUCOROBOLONE GLUCOSIDE", "inchikey": "YHCPVQZQSZLHJN-XBIFBQSZSA-N", "inchi": "InChI=1S/C25H34O14/c1-7-3-9(27)18(32)23(2)8(7)4-11-24-6-36-25(35,22(23)24)19(33)14(29)12(24)17(20(34)38-11)39-21-16(31)15(30)13(28)10(5-26)37-21/h3,8,10-19,21-22,26,28-33,35H,4-6H2,1-2H3/t8-,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,21-,22+,23+,24-,25+/m0/s1", "smiles": "CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]5[C@@H](O)[C@@H](O)[C@@]6(O)OC[C@]35[C@@H]26"}, {"compound_id": 3197946, "pref_name": "6-CL-7-OH-XDE-742", "inchikey": "LAIMUKQFGDMEQP-UHFFFAOYSA-N", "smiles": "COC1=NC2=NC(=NN2C(=C1Cl)O)NS(=O)(=O)C3=C(N=CC=C3C(F)(F)F)OC"}, {"compound_id": 3438838, "pref_name": "N-{5-[(4-FLUOROPHENYL)METHYLENE]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}CARBOXAMIDE", "inchikey": "IURGVBZTNQFOTD-NVMPUMLXSA-N", "inchi": "InChI=1S/C38H27FN4O4S/c1-23-6-10-25(11-7-23)34-40-32-5-3-2-4-31(32)36(46)42(34)29-18-12-26(13-19-29)35(45)41-43-37(47)33(22-24-8-16-28(39)17-9-24)48-38(43)27-14-20-30(44)21-15-27/h2-22,38,44H,1H3,(H,41,45)/b33-22-", "smiles": "Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2c4ccc(cc4)C(=O)NN5C(S\\C(=C/c6ccc(F)cc6)\\C5=O)c7ccc(O)cc7"}, {"compound_id": 3429672, "pref_name": "NORSTICTIC ACID", "inchikey": "IEVVSJFLBYOUCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12O9/c1-5-3-8(20)7(4-19)14-9(5)16(22)26-13-6(2)12(21)10-11(15(13)25-14)18(24)27-17(10)23/h3-4,18,20-21,24H,1-2H3", "smiles": "Cc1cc(O)c(C=O)c2Oc3c(OC(=O)c12)c(C)c(O)c4C(=O)OC(O)c34"}, {"compound_id": 3244572, "pref_name": "(-)-CIS-(PINAN-2-YLMETHYL)AMINE", "inchikey": "NKOAXFJPHBJQSO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21N/c1-10(2)8-4-5-11(3,7-12)9(10)6-8/h8-9H,4-7,12H2,1-3H3", "smiles": "NCC1(C)CCC2CC1C2(C)C"}, {"compound_id": 3226178, "pref_name": "(4-METHOXYPHENYL)METHYL HEXANOATE", "inchikey": "IDNYDOYPAOXMOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O3/c1-3-4-5-6-14(15)17-11-12-7-9-13(16-2)10-8-12/h7-10H,3-6,11H2,1-2H3", "smiles": "CCCCCC(=O)OCc1ccc(OC)cc1"}, {"compound_id": 3198631, "pref_name": "ADENOSINE, 2'-DEOXY-", "inchikey": "OLXZPDWKRNYJJZ-RRKCRQDMSA-N", "inchi": "InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1", "smiles": "n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N"}, {"compound_id": 3250240, "pref_name": "(Z)-OCTADEC-6-ENOIC ACID", "inchikey": "CNVZJPUDSLNTQU-SEYXRHQNSA-N", "inchi": "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)", "smiles": "O=C(O)CCCCC=CCCCCCCCCCCC"}, {"compound_id": 3211441, "pref_name": "4-METHYL-5-[4-[(1-METHYLETHYL)THIO]PHENYL]-3-OCTYLOXAZOLIDIN-2-ONE", "inchikey": "UMRYNDVEINOMAE-UHFFFAOYSA-N", "inchi": "InChI=1/C21H33NO2S/c1-5-6-7-8-9-10-15-22-17(4)20(24-21(22)23)18-11-13-19(14-12-18)25-16(2)3/h11-14,16-17,20H,5-10,15H2,1-4H3", "smiles": "O=C1OC(C2=CC=C(SC(C)C)C=C2)C(N1CCCCCCCC)C"}, {"compound_id": 3447510, "pref_name": "RAC-3-(2-(2,4-DICHLOROPHENYL)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPOXY)PROPAN-1-OL", "inchikey": "ONBFLSKDBKQHQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17Cl2N3O2/c15-12-2-3-13(14(16)6-12)11(8-21-5-1-4-20)7-19-10-17-9-18-19/h2-3,6,9-11,20H,1,4-5,7-8H2", "smiles": "OCCCOCC(Cn1cncn1)c2ccc(Cl)cc2Cl"}, {"compound_id": 3444230, "pref_name": "3,4-DI-P-TOLYL-7,8-DIHYDRO-6H-IMIDAZO[2,1-B][1,3]THIAZINE", "inchikey": "HFGKEVHLAJMCIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2S/c1-14-4-8-16(9-5-14)18-19(17-10-6-15(2)7-11-17)22-12-3-13-23-20(22)21-18/h4-11H,3,12-13H2,1-2H3", "smiles": "Cc1ccc(cc1)c2nc3SCCCn3c2c4ccc(C)cc4"}, {"compound_id": 3233692, "pref_name": "2-[10-[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLOXAN-2-YL]OXY-3,4-DIHYDROXY-12-(5-HYDROXY-4-METHOXY-4,6-DIMETHYLOXAN-2-YL)OXY-9-METHOXY-3,5,7,9,11,13-HEXAMETHYL-6,14-DIOXO-OXACYCLOTETRADEC-2-YL]ETHYL HYDROGEN SULFATE  (CLARITHROMYCIN MET 11 -843)", "inchikey": "BGEASLAZXASAPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H69NO17S/c1-19-17-37(8,50-13)33(56-35-29(41)25(39(10)11)16-20(2)52-35)22(4)30(55-27-18-36(7,49-12)32(43)24(6)53-27)23(5)34(44)54-26(14-15-51-57(46,47)48)38(9,45)31(42)21(3)28(19)40/h19-27,29-33,35,41-43,45H,14-18H2,1-13H3,(H,46,47,48)", "smiles": "O(C3OC(C)CC(C3O)N(C)C)C1C(CC(C)C(C(C)C(C(C(CCOS(=O)(O)=O)OC(C(C)C(C1C)OC2OC(C)C(C(C2)(C)OC)O)=O)(C)O)O)=O)(C)OC"}, {"compound_id": 3207061, "pref_name": "[D-LEU1]MC\u2010HILR", "inchikey": "YDQPVIVPYIKYPZ-FRZRWRADSA-N", "inchi": "InChI=1S/C53H82N10O12/c1-12-30(4)27-41-50(70)62-44(52(73)74)34(8)46(66)58-38(19-16-24-56-53(54)55)48(68)57-37(21-20-31(5)26-32(6)42(75-11)28-36-17-14-13-15-18-36)33(7)45(65)59-39(51(71)72)22-23-43(64)63(10)35(9)47(67)60-40(25-29(2)3)49(69)61-41/h13-15,17-18,20-21,26,29-30,32-34,37-42,44H,9,12,16,19,22-25,27-28H2,1-8,10-11H3,(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H,61,69)(H,62,70)(H,71,72)(H,73,74)(H4,54,55,56)/b21-20+,31-26+/t30-,32-,33-,34-,37-,38-,39+,40+,41-,42-,44+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)C[C@@H](C)CC)=O)=O)=O)=O"}, {"compound_id": 3238839, "pref_name": "DISODIUM DIHYDROGEN N,N'-[(3-OXO-(3H)-ISOBENZOFURAN-1-YLIDENE)BIS[(6-HYDROXY-5-METHYL-3,1-PHENYLENE)METHYLENE]]BIS[N-(CARBOXYLATOMETHYL)GLYCINATE]", "inchikey": "JUNKSPGLLUIKQE-BRPDVVIDSA-N", "inchi": "InChI=1S/C32H32N2O12/c1-17-7-19(9-21(30(17)43)11-33(13-25(35)36)14-26(37)38)29(23-5-3-4-6-24(23)32(45)46)20-8-18(2)31(44)22(10-20)12-34(15-27(39)40)16-28(41)42/h3-10,43H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,45,46)/b29-20-", "smiles": "[Na+].Cc1cc(cc(CN(CC(O)=O)CC(O)=O)c1O)C(=C/2C=C(C)C(=O)C(=C2)CN(CC(O)=O)CC(O)=O)/c3ccccc3C([O-])=O"}, {"compound_id": 3437565, "pref_name": "5-((HEPTAN-2-YL(4-ISOBUTYLBENZYL)AMINO)(4-(HEXYLOXY)PHENYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "YJXKLAZIJNVASR-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H54N2O5/c1-8-10-12-14-24-42-32-22-20-31(21-23-32)38-34(33-35(40)43-37(6,7)44-36(33)41)39(28(5)15-13-11-9-2)26-30-18-16-29(17-19-30)25-27(3)4/h16-23,27-28,38H,8-15,24-26H2,1-7H3", "smiles": "CCCCCCOc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)N(Cc3ccc(CC(C)C)cc3)C(C)CCCCC)cc1"}, {"compound_id": 3259274, "pref_name": "N,N'-BIS(2-((4,6-DIAMINO-1,3,5-TRIAZIN-2-YL)AMINO)ETHYL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "AADKOQARFMAFHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N18/c14-5-23-6(15)26-10(25-5)19-1-3-21-12-29-9(18)30-13(31-12)22-4-2-20-11-27-7(16)24-8(17)28-11/h1-4H2,(H5,14,15,19,23,25,26)(H5,16,17,20,24,27,28)(H4,18,21,22,29,30,31)", "smiles": "Nc1nc(NCCNc2nc(NCCNc3nc(N)nc(N)n3)nc(N)n2)nc(N)n1"}, {"compound_id": 3258112, "pref_name": "3-METHYLBUT-3-EN-2-ONE", "inchikey": "ZGHFDIIVVIFNPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3", "smiles": "CC(=C)C(=O)C"}, {"compound_id": 3442492, "pref_name": "(3S)-3-(HEPTYLAMINO)-3-((3AR,5S,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)PROPANOIC ACID", "inchikey": "DMVIXNCTVSIURH-YIDYYXRPSA-N", "inchi": "InChI=1S/C18H33NO6/c1-5-6-7-8-9-10-19-12(11-13(20)21)14-15(22-4)16-17(23-14)25-18(2,3)24-16/h12,14-17,19H,5-11H2,1-4H3,(H,20,21)/t12?,14-,15-,16+,17+/m0/s1", "smiles": "CCCCCCCNC(CC(=O)O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC"}, {"compound_id": 3257256, "pref_name": "HEXAHYDRO-3-(3-METHOXYPHENYL)-1-METHYL-2H-AZEPIN-2-ONE", "inchikey": "HPYQDDXKEGCTGC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO2/c1-15-9-4-3-8-13(14(15)16)11-6-5-7-12(10-11)17-2/h5-7,10,13H,3-4,8-9H2,1-2H3", "smiles": "O=C1N(C)CCCCC1C=2C=CC=C(OC)C2"}, {"compound_id": 3203083, "pref_name": "3-METHYL-1,5-PENTANEDIYL DIACRYLATE", "inchikey": "IQGIEMYBDGDBMR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O4/c1-4-11(13)15-8-6-10(3)7-9-16-12(14)5-2/h4-5,10H,1-2,6-9H2,3H3", "smiles": "O=C(OCCC(C)CCOC(=O)C=C)C=C"}, {"compound_id": 3201318, "pref_name": "2-FURANYLMETHYL ISOVALERATE", "inchikey": "FKGUIBCHHSHJNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3", "smiles": "CC(C)CC(=O)OCc1ccco1"}, {"compound_id": 3206852, "pref_name": "CALCIUM BIS(2-ETHYLBUTYRATE)", "inchikey": "SXDNHUFAYSNOHZ-UHFFFAOYSA-L", "inchi": "InChI=1/2C6H12O2.Ca/c2*1-3-5(4-2)6(7)8;/h2*5H,3-4H2,1-2H3,(H,7,8);/q;;+2/p-2", "smiles": "[Ca+2].CCC(CC)C(=O)[O-].CCC(CC)C(=O)[O-]"}, {"compound_id": 3453240, "pref_name": "(Z)-2-(4',5'-DIACETOXYPHENYL)-1-(3,4,5-TRIMETHOXYPHENYL)ETHENE", "inchikey": "ZMAYWYDOCZDDMW-SREVYHEPSA-N", "inchi": "InChI=1S/C21H22O7/c1-13(22)27-17-9-8-15(10-18(17)28-14(2)23)6-7-16-11-19(24-3)21(26-5)20(12-16)25-4/h6-12H,1-5H3/b7-6-", "smiles": "COc1cc(\\C=C/c2ccc(OC(=O)C)c(OC(=O)C)c2)cc(OC)c1OC"}, {"compound_id": 2318609, "pref_name": "GUANINE", "inchikey": "UYTPUPDQBNUYGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)", "smiles": "Nc1nc2[nH]cnc2c(=O)[nH]1"}, {"compound_id": 3455162, "pref_name": "SEC-BUTYL-(6-SEC-BUTYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-AMINE", "inchikey": "BPPLKNRFFCIKIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24NO2PS/c1-5-11(3)13-7-8-15-14(9-13)10-17-19(20,18-15)16-12(4)6-2/h7-9,11-12H,5-6,10H2,1-4H3,(H,16,20)", "smiles": "CCC(C)NP1(=S)OCc2cc(ccc2O1)C(C)CC"}, {"compound_id": 3237101, "pref_name": "2-(((2-((HYDROXYMETHYL)(2-((1-OXOISONONYL)AMINO)ETHYL)AMINO)ETHYL)AMINO)CARBONYL)BENZOIC ACID", "inchikey": "KXWBMYVIQBCGJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35N3O5/c1-17(2)8-4-3-5-11-20(27)23-12-14-25(16-26)15-13-24-21(28)18-9-6-7-10-19(18)22(29)30/h6-7,9-10,17,26H,3-5,8,11-16H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)", "smiles": "CC(C)CCCCCC(=O)NCCN(CO)CCNC(=O)C1=CC=CC=C1C(O)=O"}, {"compound_id": 3211836, "pref_name": "PECOCYCLINE", "inchikey": "SVLZSFQGVYHJHR-PGLOATHZSA-N", "inchi": "InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,19-21,33,41-42H,5-6,9-12H2,1-3H3,(H,30,38)(H,39,40)/t13?,15-,16-,19?,20?,21-,28+,29-/m0/s1", "smiles": "CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(=C(/O)NCN5CCCC(C5)C(O)=O)C1=O"}, {"compound_id": 3207135, "pref_name": "(2,2-DIMETHYL-1,3-DIOXOLAN-4-YL)METHYL METHACRYLATE", "inchikey": "JPFPDGRVRGETED-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O4/c1-7(2)9(11)12-5-8-6-13-10(3,4)14-8/h8H,1,5-6H2,2-4H3", "smiles": "O=C(OCC1OC(OC1)(C)C)C(=C)C"}, {"compound_id": 3197526, "pref_name": "POTASSIUM PIPERIDINE-1-DITHIOCARBOXYLATE", "inchikey": "CQLPLCKPQVVMQF-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H11NS2.K/c8-6(9)7-4-2-1-3-5-7;/h1-5H2,(H,8,9);/q;+1/p-1", "smiles": "[K+].[S-]C(=S)N1CCCCC1"}, {"compound_id": 3210141, "pref_name": "BENZENEACETALDEHYDE, 4-METHOXY-.ALPHA.-OXO-", "inchikey": "LNZBSIXPXJKKDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-6H,1H3", "smiles": "COc1ccc(cc1)C(=O)C=O"}, {"compound_id": 3210931, "pref_name": "ETHANONE, 1-(3,3-DIMETHYL-1-CYCLOHEXEN-1-YL)-", "inchikey": "JIYZCVGAWRMUDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-8(11)9-5-4-6-10(2,3)7-9/h7H,4-6H2,1-3H3", "smiles": "CC(=O)C1=CC(C)(C)CCC1"}, {"compound_id": 3203658, "pref_name": "4-HYDROXY-3-METHYLBUTAN-2-ONE", "inchikey": "VVSRECWZBBJOTG-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2/c1-4(3-6)5(2)7/h4,6H,3H2,1-2H3", "smiles": "O=C(C)C(C)CO"}, {"compound_id": 3194393, "pref_name": "2,2-BIS(HYDROXYMETHYL)PROPANE-1,3-DIYL DIBUTYRATE", "inchikey": "WVKOWOFPELTOBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O6/c1-3-5-11(16)18-9-13(7-14,8-15)10-19-12(17)6-4-2/h14-15H,3-10H2,1-2H3", "smiles": "CCCC(=O)OCC(CO)(CO)COC(=O)CCC"}, {"compound_id": 3239492, "pref_name": "1,3-BENZENEDICARBOXYLIC ACID, DIETHYL ESTER", "inchikey": "JLVWYWVLMFVCDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCOC(=O)c1cc(ccc1)C(=O)OCC"}, {"compound_id": 3241848, "pref_name": "3-METHYLBUTA-1,2-DIENE", "inchikey": "PAKGDPSCXSUALC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3", "smiles": "CC(=C=C)C"}, {"compound_id": 3234309, "pref_name": "ETHYL 3-METHYLPIPERIDINE-1-PROPIONATE", "inchikey": "AATMBDYQEPKVEN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21NO2/c1-3-14-11(13)6-8-12-7-4-5-10(2)9-12/h10H,3-9H2,1-2H3", "smiles": "O=C(OCC)CCN1CCCC(C)C1"}, {"compound_id": 2128220, "pref_name": "SLX-4090", "inchikey": "AZUIUVJESCFSLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H25F3N2O4/c1-39-27-9-5-8-26(28(27)20-10-13-23(14-11-20)31(32,33)34)29(37)35-24-15-12-22-19-36(17-16-21(22)18-24)30(38)40-25-6-3-2-4-7-25/h2-15,18H,16-17,19H2,1H3,(H,35,37)", "smiles": "COc1cccc(C(=O)Nc2ccc3c(c2)CCN(C(=O)Oc2ccccc2)C3)c1-c1ccc(C(F)(F)F)cc1"}, {"compound_id": 3435909, "pref_name": "RAC-3-(2-ETHYLPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-PHENYL-6-((PHENYLTHIO)METHYL)PYRAN-2-ONE", "inchikey": "WGYGOCYUZALTBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24O3S2/c1-2-19-11-9-10-16-23(19)31-24-22(27)17-26(29-25(24)28,20-12-5-3-6-13-20)18-30-21-14-7-4-8-15-21/h3-16,27H,2,17-18H2,1H3", "smiles": "CCc1ccccc1SC2=C(O)CC(CSc3ccccc3)(OC2=O)c4ccccc4"}, {"compound_id": 3228861, "pref_name": "1,2-DICHLORO-3-[2-CHLORO-1-(CHLOROMETHYL)ETHOXY]PROPANE", "inchikey": "CGTOLZSVWKPITO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10Cl4O/c7-1-5(10)4-11-6(2-8)3-9/h5-6H,1-4H2", "smiles": "ClCC(Cl)COC(CCl)CCl"}, {"compound_id": 3449521, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-(OCTYLOXY)PHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "RMDVAYOVBLTWRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27F2NO2/c1-2-3-4-5-6-7-15-27-18-13-11-17(12-14-18)21-16-28-23(26-21)22-19(24)9-8-10-20(22)25/h8-14,21H,2-7,15-16H2,1H3", "smiles": "CCCCCCCCOc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3255978, "pref_name": "1-PROPANONE, 1-(4-ETHYLPHENYL)-2-HYDROXY-2-METHYL-", "inchikey": "YLSLKOSQWMRRFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-4-9-5-7-10(8-6-9)11(13)12(2,3)14/h5-8,14H,4H2,1-3H3", "smiles": "CCc1ccc(cc1)C(=O)C(C)(C)O"}, {"compound_id": 3205811, "pref_name": "GLYCINE, N,N-DIMETHYL-, ETHYL ESTER", "inchikey": "BGCNBOFPABQGNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c1-4-9-6(8)5-7(2)3/h4-5H2,1-3H3", "smiles": "CCOC(=O)C[NH+](C)C"}, {"compound_id": 3436749, "pref_name": "4-(4-METHOXYPHENYL)-2-OXO-1-(PHENYLSULFONYL)-6-(THIOPHEN-2-YL)-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "PKMKAIBNFHXCLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16N2O4S2/c1-29-17-11-9-16(10-12-17)19-14-21(22-8-5-13-30-22)25(23(26)20(19)15-24)31(27,28)18-6-3-2-4-7-18/h2-14H,1H3", "smiles": "COc1ccc(cc1)C2=C(C#N)C(=O)N(C(=C2)c3cccs3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3199470, "pref_name": "(5ALPHA)-6,7-DIDEHYDRO-4,5-EPOXY-3-METHOXY-17-METHYLMORPHINAN-8-ONE", "inchikey": "DLQCMOZWGPWEFE-FRYJOBKFSA-N", "inchi": "InChI=1S/C18H19NO3/c1-19-8-7-18-14-6-4-12(20)16(18)11(19)9-10-3-5-13(21-2)17(22-14)15(10)18/h3-6,11,14,16H,7-9H2,1-2H3/t11-,14+,16-,18-/m1/s1", "smiles": "COc1c2OC3C=CC(=O)[C@H]4[C@H]5Cc(cc1)c2[C@@]34CCN5C"}, {"compound_id": 3206006, "pref_name": "3-METHYLVALERALDEHYDE", "inchikey": "YJWJGLQYQJGEEP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O/c1-3-6(2)4-5-7/h5-6H,3-4H2,1-2H3", "smiles": "O=CCC(C)CC"}, {"compound_id": 3249394, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)AMINO]-", "inchikey": "APWOKAUQXMGVOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H22N2O6/c45-37-21-9-1-3-11-23(21)39(47)33-27(37)15-7-17-29(33)43-31-19-20-32(36-35(31)41(49)25-13-5-6-14-26(25)42(36)50)44-30-18-8-16-28-34(30)40(48)24-12-4-2-10-22(24)38(28)46/h1-20,43-44H", "smiles": "O=C1c2cccc(Nc3c4C(=O)c5c(cccc5)C(=O)c4c(Nc4c5C(=O)c6c(cccc6)C(=O)c5ccc4)cc3)c2C(=O)c2c1cccc2"}, {"compound_id": 3208855, "pref_name": "4-NITROBENZYLBROMIDE", "inchikey": "VOLRSQPSJGXRNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2", "smiles": "[O-][N+](=O)c1ccc(CBr)cc1"}, {"compound_id": 3219224, "pref_name": "HYDROXYDIONE SODIUM", "inchikey": "KLRNMIUKAXHHFS-ZILYODKUSA-N", "inchi": "InChI=1S/C25H36O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h15,17-20H,3-14H2,1-2H3,(H,28,29)/t15-,17+,18+,19+,20-,24+,25+/m1/s1", "smiles": "[Na+].C[C@]12CCC(=O)C[C@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)COC(=O)CCC([O-])=O)[C@@]4(C)CC[C@H]23;C[C@]12CCC(=O)C[C@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)COC(=O)CCC(O)=O)[C@@]4(C)CC[C@H]23"}, {"compound_id": 3222852, "pref_name": "BIS(BENZYLOXY)(2-CHLOROETHYL)METHYLSILANE", "inchikey": "HGOBZGOWIVLKDF-UHFFFAOYSA-N", "inchi": "InChI=1/C17H21ClO2Si/c1-21(13-12-18,19-14-16-8-4-2-5-9-16)20-15-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3", "smiles": "ClCC[Si](OCC=1C=CC=CC1)(OCC=2C=CC=CC2)C"}, {"compound_id": 3233036, "pref_name": "(3R,3AS,5AR,6R,9S,9AS,9BS)-OCTAHYDRO-6-HYDROXY-3,5A,9-TRIMETHYLNAPHTHO[1,2-B]FURAN-2,8(3H,4H)-DIONE", "inchikey": "YRFWEPYMRLGVBZ-ANGHFORKSA-N", "inchi": "InChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7-9,11-13,17H,4-6H2,1-3H3/t7-,8-,9+,11-,12-,13+,15+/m1/s1", "smiles": "C[C@@H]1[C@@H]2CC[C@]3([C@@H](CC(=O)[C@H]([C@@H]3[C@H]2OC1=O)C)O)C"}, {"compound_id": 3218497, "pref_name": "(P-BENZOYLBENZYL)TRIMETHYLAMMONIUM BROMIDE", "inchikey": "YUCAMIGWPNXBJP-UHFFFAOYSA-M", "inchi": "InChI=1/C17H20NO.BrH/c1-18(2,3)13-14-9-11-16(12-10-14)17(19)15-7-5-4-6-8-15;/h4-12H,13H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C[N+](C)(C)C"}, {"compound_id": 3439907, "pref_name": "2,6-DITERTIARYBUTYLPIPERIDIN-4-ONE OXIME", "inchikey": "VMDPFHYVISWISZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26N2O/c1-12(2,3)10-7-9(15-16)8-11(14-10)13(4,5)6/h10-11,14,16H,7-8H2,1-6H3", "smiles": "CC(C)(C)C1CC(=NO)CC(N1)C(C)(C)C"}, {"compound_id": 3448033, "pref_name": "OMETHOATE", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)", "smiles": "CNC(=O)CSP(=O)(OC)OC"}, {"compound_id": 3230918, "pref_name": "CLOPIDOGREL BESYLATE", "inchikey": "CUZIJKLLBDXNFV-RSAXXLAASA-N", "inchi": "InChI=1S/C16H16ClNO2S.C6H6O3S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;7-10(8,9)6-4-2-1-3-5-6/h2-5,7,9,15H,6,8,10H2,1H3;1-5H,(H,7,8,9)/t15-;/m0./s1", "smiles": "OS(=O)(=O)C1=CC=CC=C1.COC(=O)[C@@H](N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl"}, {"compound_id": 3212210, "pref_name": "GINKGOLIC ACID II", "inchikey": "MBYNDKVOZOAOIS-FPLPWBNLSA-N", "inchi": "InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7-", "smiles": "CCCCCC/C=CCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O"}, {"compound_id": 3229143, "pref_name": "2-HYDROXYNEVIRAPINE", "inchikey": "LFZSOJABLBVGRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2/c1-8-7-11(20)17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,17,20)(H,18,21)", "smiles": "Cc1cc(nc2c1N=C(c1cccnc1N2C1CC1)O)O"}, {"compound_id": 3200872, "pref_name": "2,3,4-TRICHLOROBENZENESULFONYL CHLORIDE", "inchikey": "JDAJYNHGBUXIKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl4O2S/c7-3-1-2-4(13(10,11)12)6(9)5(3)8/h1-2H", "smiles": "Clc1ccc(c(Cl)c1Cl)S(=O)(=O)Cl"}, {"compound_id": 3214705, "pref_name": "2-THIABICYCLO[2.2.2]OCTANE, 1,3,3-TRIMETHYL-", "inchikey": "NUVDNPOZQMQNKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18S/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+", "smiles": "CC12CCC(CC1)C(C)(C)S2"}, {"compound_id": 3445459, "pref_name": "STRYCHNOBILINE", "inchikey": "DOUZLKPMUCNEOS-MQWNNBINSA-N", "inchi": "InChI=1S/C40H46N4O2/c1-4-24-20-41-16-14-39-30-11-7-9-13-32(30)44-36(39)28(26(24)18-33(39)41)22-46-38(44)35-27-19-34-40(15-17-42(34)21-25(27)5-2)29-10-6-8-12-31(29)43(23(3)45)37(35)40/h4-13,26-28,33-38H,14-22H2,1-3H3/b24-4+,25-5+/t26-,27-,28+,33-,34-,35+,36-,37-,38+,39+,40+/m0/s1", "smiles": "C\\C=C\\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5CO[C@H]([C@@H]6[C@H]7C[C@@H]8N(CC[C@]89[C@H]6N(C(=O)C)c%10ccccc9%10)C/C/7=C\\C)N([C@H]35)c%11ccccc4%11"}, {"compound_id": 3431603, "pref_name": "4-(4-((2-FLUOROPHENYL)(HYDROXYIMINO)METHYL)PYRIMIDIN-2-YLAMINO)BENZONITRILE ", "inchikey": "WELWPISEBOOHDU-ULJHMMPZSA-N", "inchi": "InChI=1S/C18H12FN5O/c19-15-4-2-1-3-14(15)17(24-25)16-9-10-21-18(23-16)22-13-7-5-12(11-20)6-8-13/h1-10,25H,(H,21,22,23)/b24-17-", "smiles": "O\\N=C(/c1ccnc(Nc2ccc(cc2)C#N)n1)\\c3ccccc3F"}, {"compound_id": 3230836, "pref_name": "M-FLUOROTOLUENE", "inchikey": "BTQZKHUEUDPRST-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7F/c1-6-3-2-4-7(8)5-6/h2-5H,1H3", "smiles": "Cc1cccc(F)c1"}, {"compound_id": 3456061, "pref_name": "(E)-N-METHOXY-2-OXO-2-(5-VINYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)ACETIMIDOYL CYANIDE", "inchikey": "ONFATIPSQXGAEJ-KPKJPENVSA-N", "inchi": "InChI=1S/C9H10N4O3/c1-3-6-4-8(13-16-6)11-9(14)7(5-10)12-15-2/h3,6H,1,4H2,2H3,(H,11,13,14)/b12-7+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(C1)C=C"}, {"compound_id": 3447039, "pref_name": "SORGOLEONE-362", "inchikey": "IMXHPKHAMOJQHL-HJWRWDBZSA-N", "inchi": "InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h8-9,17,24H,3-7,10-16H2,1-2H3/b9-8-", "smiles": "CCCCCC\\C=C/CCCCCCCC1=C(O)C(=O)C=C(OC)C1=O"}, {"compound_id": 3224165, "pref_name": "3H-1,2,4-TRIAZOLE-3-THIONE, 2,4-DIHYDRO-4-METHYL-", "inchikey": "AGWWTUWTOBEQFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3S/c1-6-2-4-5-3(6)7/h2H,1H3,(H,5,7)", "smiles": "Cn1cn[nH]c1=S"}, {"compound_id": 3249320, "pref_name": "[BIS[4-(DIMETHYLAMINO)PHENYL]METHYLENE]BUTYLUREA", "inchikey": "FPYWTNQYNNPEIR-UHFFFAOYSA-N", "inchi": "InChI=1/C22H30N4O/c1-6-7-16-23-22(27)24-21(17-8-12-19(13-9-17)25(2)3)18-10-14-20(15-11-18)26(4)5/h8-15H,6-7,16H2,1-5H3,(H,23,27)", "smiles": "O=C(N=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C)NCCCC"}, {"compound_id": 3238306, "pref_name": "PYRROLE-2-CARBOXYLIC ACID, 3,4,5-TRIBROMO-", "inchikey": "GPADKIKEHFMOHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2Br3NO2/c6-1-2(7)4(8)9-3(1)5(10)11/h9H,(H,10,11)", "smiles": "OC(=O)c1[nH]c(Br)c(Br)c1Br"}, {"compound_id": 3244054, "pref_name": "4-(4-HYDROXY-3-METHOXYPHENYL)BUTAN-2-OL", "inchikey": "GTLGHKNKLRZSMO-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C7H6N2/c1-6-3-2-4-7(5-8)9-6/h2-4H,1H3", "smiles": "Cc1cccc(n1)C#N"}, {"compound_id": 3230476, "pref_name": "2-PHENOXYETHYL CHLOROFORMATE", "inchikey": "GQGPDDREGSRIRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO3/c10-9(11)13-7-6-12-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "ClC(=O)OCCOc1ccccc1"}, {"compound_id": 3196346, "pref_name": "1,4-DICHLOROBUTANE", "inchikey": "KJDRSWPQXHESDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2", "smiles": "ClCCCCCl"}, {"compound_id": 3226724, "pref_name": "SODIUM 3-BENZAMIDO-4-HYDROXY-5-[[1-[[4'-[[2-[[2-HYDROXY-5-(METHYLSULPHONYL)PHENYL]AZO]-1,3-DIOXOBUTYL]AMINO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]CARBAMOYL]-2-OXOPROPYL]AZO]BENZENESULPHONATE", "inchikey": "ALJYWCSPZXLTDA-UHFFFAOYSA-M", "inchi": "InChI=1/C42H39N7O14S2.Na/c1-22(50)37(48-46-31-19-27(64(5,57)58)13-16-34(31)52)41(55)43-29-14-11-25(17-35(29)62-3)26-12-15-30(36(18-26)63-4)44-42(56)38(23(2)51)49-47-33-21-28(65(59,60)61)20-32(39(33)53)45-40(54)24-9-7-6-8-10-24;/h6-21,37-38,52-53H,1-5H3,(H,43,55)(H,44,56)(H,45,54)(H,59,60,61);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC(=CC(N=NC(C(=O)NC=2C=CC(=CC2OC)C3=CC=C(NC(=O)C(N=NC4=CC(=CC=C4O)S(=O)(=O)C)C(=O)C)C(OC)=C3)C(=O)C)=C1O)S(=O)(=O)[O-])C=5C=CC=CC5"}, {"compound_id": 2123815, "pref_name": "EMTRICITABINE", "inchikey": "XQSPYNMVSIKCOC-NTSWFWBYSA-N", "inchi": "InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1", "smiles": "Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F"}, {"compound_id": 3236904, "pref_name": "3,3-DIMETHOXYBUTAN-2-OL", "inchikey": "DXWNUMKRJFXZMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O3/c1-5(7)6(2,8-3)9-4/h5,7H,1-4H3", "smiles": "OC(C)C(OC)(OC)C"}, {"compound_id": 3255023, "pref_name": "N-OXODECYL MEGLUMINE", "inchikey": "UMWKZHPREXJQGR-XOSAIJSUSA-N", "inchi": "InChI=1S/C17H35NO6/c1-3-4-5-6-7-8-9-10-15(22)18(2)11-13(20)16(23)17(24)14(21)12-19/h13-14,16-17,19-21,23-24H,3-12H2,1-2H3/t13-,14+,16+,17+/m0/s1", "smiles": "CCCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 2319817, "pref_name": "LYSINE", "inchikey": "KDXKERNSBIXSRK-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1", "smiles": "NCCCC[C@H](N)C(=O)O"}, {"compound_id": 3447287, "pref_name": "N-(4-CHLOROPHENYL)-4-(ETHYLTHIO)-N,5-DIMETHYL-3-OXOISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "GPJZPDGAOWXSNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN2O3S/c1-4-21-12-9(2)20-17(13(12)18)14(19)16(3)11-7-5-10(15)6-8-11/h5-8H,4H2,1-3H3", "smiles": "CCSC1=C(C)ON(C(=O)N(C)c2ccc(Cl)cc2)C1=O"}, {"compound_id": 3457195, "pref_name": "(E/Z)-3-(1-METHYL-2 PHENYLETHENYL)PYRIDINE", "inchikey": "ADHCWASZWROTMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N/c1-12(14-8-5-9-15-11-14)10-13-6-3-2-4-7-13/h2-11H,1H3", "smiles": "C\\C(=C/c1ccccc1)\\c2cccnc2"}, {"compound_id": 3218285, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(2-METHYLPROPAN-2-YL)OXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "GCXCPPYOGCFUST-UBQDNYDRSA-N", "inchi": "InChI=1S/C10H18O7/c1-10(2,3)17-9-6(13)4(11)5(12)7(16-9)8(14)15/h4-7,9,11-13H,1-3H3,(H,14,15)/t4-,5-,6+,7-,9?/m0/s1", "smiles": "CC(C)(C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3228862, "pref_name": "1,4-DIPHENYLBUTA-1,3-DIENE", "inchikey": "JFLKFZNIIQFQBS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H", "smiles": "C=1C=CC(=CC1)C=CC=CC=2C=CC=CC2"}, {"compound_id": 3252583, "pref_name": "E,Z-2,6-DIMETHYLOCT-6-EN-3-ONE", "inchikey": "QSNFOOXOIYNGMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-5-9(4)6-7-10(11)8(2)3/h5,8H,6-7H2,1-4H3", "smiles": "CC=C(C)CCC(=O)C(C)C"}, {"compound_id": 3245119, "pref_name": "2,3-DICHLORO-3-(PHENYLSULPHONYL)ACRYLONITRILE", "inchikey": "PHKFZNHKWSVWNM-HJWRWDBZSA-N", "inchi": "InChI=1/C9H5Cl2NO2S/c10-8(6-12)9(11)15(13,14)7-4-2-1-3-5-7/h1-5H", "smiles": "N#CC(Cl)=C(Cl)S(=O)(=O)C=1C=CC=CC1"}, {"compound_id": 3226743, "pref_name": "(PERFLUORO-13-METHYLTETRADECYL)ETHYL DIHYDROGEN PHOSPHATE", "inchikey": "JXRICVNTWCQEIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H6F31O4P/c18-3(19,1-2-52-53(49,50)51)5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)14(39,40)12(35,36)10(31,32)8(27,28)6(23,24)4(20,16(43,44)45)17(46,47)48/h1-2H2,(H2,49,50,51)", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CO[P](O)(O)=O"}, {"compound_id": 3225004, "pref_name": "CYCLOHEXANOL, 2-METHYL-5-(1-METHYLETHENYL)-, 1-ACETATE", "inchikey": "TUSIZTVSUSBSQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3", "smiles": "CC1CCC(CC1OC(C)=O)C(C)=C"}, {"compound_id": 3197099, "pref_name": "N-(1-METHYL-4-PIPERIDYLIDENE)ANILINE", "inchikey": "KLBWPFBQXLDVGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2/c1-14-9-7-12(8-10-14)13-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3", "smiles": "CN1CCC(=Nc2ccccc2)CC1"}, {"compound_id": 3460519, "pref_name": "N-(2-CHLOROBENZYL)-2-[(3-PHENYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "DAVVMDOBWUPOLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18ClN5O2S/c26-19-12-6-4-10-17(19)14-27-21(32)15-34-25-28-20-13-7-5-11-18(20)23-29-24(33)22(30-31(23)25)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,27,32)", "smiles": "Clc1ccccc1CNC(=O)CSC2=Nc3ccccc3C4=NC(=O)C(=NN24)c5ccccc5"}, {"compound_id": 3454878, "pref_name": "ISOPENTYL 3-(2,5-DIMETHYLPHENYLCARBAMOYL)-5,6-DIMETHYLPYRAZINE-2-CARBOXYLATE", "inchikey": "PMGSQKPNTARLLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O3/c1-12(2)9-10-27-21(26)19-18(22-15(5)16(6)23-19)20(25)24-17-11-13(3)7-8-14(17)4/h7-8,11-12H,9-10H2,1-6H3,(H,24,25)", "smiles": "CC(C)CCOC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3194106, "pref_name": "2-CHLORO-N,N-DIMETHYL-3-OXOBUTANAMIDE", "inchikey": "QJACRCAPQIYMIH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10ClNO2/c1-4(9)5(7)6(10)8(2)3/h5H,1-3H3", "smiles": "O=C(N(C)C)C(Cl)C(=O)C"}, {"compound_id": 3223116, "pref_name": "ALLYL METHYL DISULFIDE", "inchikey": "XNZOTQPMYMCTBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3", "smiles": "CSSCC=C"}, {"compound_id": 3256161, "pref_name": "2-AMINOBENZAMIDE", "inchikey": "PXBFMLJZNCDSMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)", "smiles": "C1=CC=C(C(=C1)C(=O)N)N"}, {"compound_id": 3254077, "pref_name": "N,N-BIS(1-METHYLETHYL)FORMAMIDE", "inchikey": "UNBDDZDKBWPHAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO/c1-6(2)8(5-9)7(3)4/h5-7H,1-4H3", "smiles": "CC(C)N(C=O)C(C)C"}, {"compound_id": 3204450, "pref_name": "8-HYDROXY-7-(1-NAPHTHYLAZO)QUINOLINE-5-SULPHONIC ACID", "inchikey": "GTBQEEPPEWJTGD-UHFFFAOYSA-N", "inchi": "InChI=1/C19H13N3O4S/c23-19-16(11-17(27(24,25)26)14-8-4-10-20-18(14)19)22-21-15-9-3-6-12-5-1-2-7-13(12)15/h1-11,23H,(H,24,25,26)", "smiles": "O=S(=O)(O)C=1C=C(N=NC2=CC=CC=3C=CC=CC23)C(O)=C4N=CC=CC41"}, {"compound_id": 3257658, "pref_name": "2-PHENOXYBUTYRIC ACID", "inchikey": "TVSPPYGAFOVROT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O3/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)", "smiles": "O=C(O)C(OC=1C=CC=CC1)CC"}, {"compound_id": 3197171, "pref_name": "DIETHYLMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM METHYL SULPHATE", "inchikey": "KZAUHAFARZNLFF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21NO2.CH4O4S/c1-5-10(6-2)12-7-8-14-11(13)9(3)4;1-5-6(2,3)4/h10,12H,3,5-8H2,1-2,4H3;1H3,(H,2,3,4)", "smiles": "O=C(OCC[NH2+]C(CC)CC)C(=C)C.O=S(=O)([O-])OC"}, {"compound_id": 3456535, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-1-METHYL-4-NITRO-1H-PYRAZOLE-5-SULFONAMIDE", "inchikey": "IUKFEJZLBQLSJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N7O7S/c1-17-9(6(5-12-17)18(20)21)26(22,23)16-11(19)15-10-13-7(24-2)4-8(14-10)25-3/h4-5H,1-3H3,(H2,13,14,15,16,19)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(cnn2C)[N+](=O)[O-])n1"}, {"compound_id": 3207142, "pref_name": "N-METHYL-N-NAPHTHYLMETHYLAMINE", "inchikey": "MQRIUFVBEVFILS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c1-13-9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8,13H,9H2,1H3", "smiles": "CNCc1cccc2ccccc12"}, {"compound_id": 2321155, "pref_name": "SONOLISIB", "inchikey": "QIUASFSNWYMDFS-NILGECQDSA-N", "inchi": "InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1", "smiles": "C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C"}, {"compound_id": 3216204, "pref_name": "N,N'''-[4-(DODECYLOXY)-1,3-PHENYLENE]BISGUANIDINE DIHYDROCHLORIDE", "inchikey": "ORNKTGGBEWOHQY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H36N6O.2ClH/c1-2-3-4-5-6-7-8-9-10-11-14-27-18-13-12-16(25-19(21)22)15-17(18)26-20(23)24;;/h12-13,15H,2-11,14H2,1H3,(H4,21,22,25)(H4,23,24,26);2*1H", "smiles": "Cl.Cl.N=C(N)NC1=CC=C(OCCCCCCCCCCCC)C(=C1)NC(=N)N"}, {"compound_id": 3233319, "pref_name": "5H-PYRIMIDO[4,5-D]THIAZOLO[3,2-A]PYRIMIDINE-8-ETHANOL, 2,7-DIMETHYL-", "inchikey": "GTQXMAIXVFLYKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4OS/c1-7-10(3-4-17)18-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,17H,3-4,6H2,1-2H3", "smiles": "Cc1c(CCO)sc2=Nc3c(Cn12)cnc(C)n3"}, {"compound_id": 3204987, "pref_name": "1,2-PROPANEDIOL, 3-[[5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL]OXY]-", "inchikey": "MDVYIGJINBYKOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3", "smiles": "CC(C)C1CCC(C)CC1OCC(O)CO"}, {"compound_id": 3441732, "pref_name": "2-(4-BROMO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-2-FLUOROPHENYL)-4,5,6,7-TETRAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "WNAMLUBYHBAXQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrF3N4O3/c1-8-23-26(18(29)24(8)17(21)22)13-7-14(12(20)6-11(13)19)25-15(27)9-4-2-3-5-10(9)16(25)28/h6-7,17H,2-5H2,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2Br"}, {"compound_id": 3250644, "pref_name": "((6-AMINO-1,3,5-TRIAZINE-2,4-DIYL)DINITRILO)TETRAKISMETHANOL", "inchikey": "WEAJVJTWVRAPED-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N6O4/c8-5-9-6(12(1-14)2-15)11-7(10-5)13(3-16)4-17/h14-17H,1-4H2,(H2,8,9,10,11)", "smiles": "Nc1nc(nc(n1)N(CO)CO)N(CO)CO"}, {"compound_id": 3202605, "pref_name": "BENZENE, 1-IODO-2-METHOXY-", "inchikey": "DVQWNQBEUKXONL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3", "smiles": "COc1c(I)cccc1"}, {"compound_id": 3204127, "pref_name": "N(4)-ACETYLSULFISOXAZOLE", "inchikey": "UTVCPAPWORAKEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16-21(18,19)12-6-4-11(5-7-12)14-10(3)17/h4-7,16H,1-3H3,(H,14,17)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1onc(C)c1C"}, {"compound_id": 2127489, "pref_name": "NAVARIXIN", "inchikey": "RXIUEIPPLAFSDF-CYBMUJFWSA-N", "inchi": "InChI=1S/C21H23N3O5/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1", "smiles": "CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1"}, {"compound_id": 3227952, "pref_name": "[1R-(1A,4A\u00df,10AA)]-1,2,3,4,4A,5,6,9,10,10A-DECAHYDRO-7-ISOPROPYL-1,4A-DIMETHYLPHENANTHREN-1-METHANOL", "inchikey": "PMRGRURZTGRVDP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14,18,21H,5-11,13H2,1-4H3", "smiles": "OCC1(C)CCCC2(C3=C(C=C(CC3)C(C)C)CCC21)C"}, {"compound_id": 3220923, "pref_name": "1,1-CYCLOBUTANEDICARBOXYLIC ACID, DIETHYL ESTER", "inchikey": "JPNJEJSZSMXWSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O4/c1-3-13-8(11)10(6-5-7-10)9(12)14-4-2/h3-7H2,1-2H3", "smiles": "CCOC(=O)C1(CCC1)C(=O)OCC"}, {"compound_id": 3259564, "pref_name": "TRIPROPIONIN", "inchikey": "YZWRNSARCRTXDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3", "smiles": "CCC(=O)OCC(COC(=O)CC)OC(=O)CC"}, {"compound_id": 3222033, "pref_name": "1,2,3-PROPANETRIOL 1-STEARATE 2,3-BISACETATE", "inchikey": "WSYNAKWAAXYNMW-UHFFFAOYSA-N", "inchi": "InChI=1/C25H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h24H,4-21H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O"}, {"compound_id": 3223326, "pref_name": "M(OR P)-TOLYL HYDROGEN SULPHATE", "inchikey": "HZGJZZQVDDYIIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O4S/c1-6-3-2-4-7(5-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)", "smiles": "Cc1cccc(O[S](O)(=O)=O)c1"}, {"compound_id": 3198092, "pref_name": "1-(5-(BUTYLSULPHONYL)-1,3,4-THIADIAZOL-2-YL)-1,3-DIMETHYLUREA", "inchikey": "JIGPTDXPKKMNCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N4O3S2/c1-4-5-6-18(15,16)9-12-11-8(17-9)13(3)7(14)10-2/h4-6H2,1-3H3,(H,10,14)", "smiles": "CCCCS(=O)(=O)c1nnc(s1)N(C)C(=O)NC"}, {"compound_id": 3205847, "pref_name": "2,2'-(BUTANE-1,4-DIYLBIS(THIO))BISETHANOL", "inchikey": "FORJWQPDKXQQOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2S2/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,1-8H2", "smiles": "OCCSCCCCSCCO"}, {"compound_id": 3431336, "pref_name": "4-(7-CHLORO-QUINOLIN-4-YLAMINO)-2-(ISOPROPYLAMINOMETHYL)-PHENOL", "inchikey": "AABPDTNIHDZCPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3O/c1-12(2)22-11-13-9-15(4-6-19(13)24)23-17-7-8-21-18-10-14(20)3-5-16(17)18/h3-10,12,22,24H,11H2,1-2H3,(H,21,23)", "smiles": "CC(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O"}, {"compound_id": 3206123, "pref_name": "1,2-DIHYDRO-6-HYDROXY-1,4-DIMETHYL-2-OXO-3-PYRIDINESULPHONIC ACID", "inchikey": "ZETDSOQUFSTLRH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO5S/c1-4-3-5(9)8(2)7(10)6(4)14(11,12)13/h3,9H,1-2H3,(H,11,12,13)", "smiles": "CN1C(=CC(=C(C1=O)S(=O)(=O)O)C)O"}, {"compound_id": 3199495, "pref_name": "(1,2-DITHIOXO-1,2-ETHANEDIYL)BIS(IMINO-2,1-ETHANEDIYL) DIOCTANOATE", "inchikey": "FQTFRQGCMXFYGR-UHFFFAOYSA-N", "inchi": "InChI=1/C22H40N2O4S2/c1-3-5-7-9-11-13-19(25)27-17-15-23-21(29)22(30)24-16-18-28-20(26)14-12-10-8-6-4-2/h3-18H2,1-2H3,(H,23,29)(H,24,30)", "smiles": "O=C(OCCN=C(S)C(S)=NCCOC(=O)CCCCCCC)CCCCCCC"}, {"compound_id": 3438780, "pref_name": "DIMETHYL 4-[3-(2-METHOXY-2-OXOETHOXY)PHENYL]-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DI-CARBOXYLATE", "inchikey": "LGENXUGEIZHYQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO7/c1-11-16(19(23)26-4)18(17(12(2)21-11)20(24)27-5)13-7-6-8-14(9-13)28-10-15(22)25-3/h6-9,18,21H,10H2,1-5H3", "smiles": "COC(=O)COc1cccc(c1)C2C(=C(C)NC(=C2C(=O)OC)C)C(=O)OC"}, {"compound_id": 3259525, "pref_name": "DIBUTYL NONANEDIOATE", "inchikey": "RISLXYINQFKFRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O4/c1-3-5-14-20-16(18)12-10-8-7-9-11-13-17(19)21-15-6-4-2/h3-15H2,1-2H3", "smiles": "CCCCOC(=O)CCCCCCCC(=O)OCCCC"}, {"compound_id": 3221386, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4,8-DIHYDROXY-5-[(1-METHYLETHYL)AMINO]-", "inchikey": "DAHSRRGMYJJGTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O4/c1-7(2)19-9-4-6-11(21)15-13(9)17(23)14-10(20)5-3-8(18)12(14)16(15)22/h3-7,19-21H,18H2,1-2H3", "smiles": "CC(C)Nc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O"}, {"compound_id": 3229070, "pref_name": "UREA, N,N''-1,5-NAPHTHALENEDIYLBIS[N',N'-DIMETHYL-", "inchikey": "UETWDALPWUJVBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O2/c1-19(2)15(21)17-13-9-5-8-12-11(13)7-6-10-14(12)18-16(22)20(3)4/h5-10H,1-4H3,(H,17,21)(H,18,22)", "smiles": "CN(C)C(=O)Nc1cccc2c(NC(=O)N(C)C)cccc12"}, {"compound_id": 2128055, "pref_name": "RILMENIDINE", "inchikey": "CQXADFVORZEARL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)", "smiles": "C1COC(NC(C2CC2)C2CC2)=N1"}, {"compound_id": 3249574, "pref_name": "SODIUM 2-HYDROXY-3-IODOPROPANESULPHONATE", "inchikey": "XCAITBQFQMTNMS-UHFFFAOYSA-M", "inchi": "InChI=1/C3H7IO4S.Na/c4-1-3(5)2-9(6,7)8;/h3,5H,1-2H2,(H,6,7,8);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CC(O)CI"}, {"compound_id": 3194617, "pref_name": "DISODIUM 8-[[3,3'-DIMETHOXY-4'-[[4-[[(P-TOLYL)SULPHONYL]OXY]PHENYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]-7-HYDROXYNAPHTHALENE-1,3-DISULPHONATE", "inchikey": "XLBRYSLVZOQGLJ-UHFFFAOYSA-L", "inchi": "InChI=1/C37H30N4O12S3.2Na/c1-22-4-13-28(14-5-22)56(49,50)53-27-11-9-26(10-12-27)38-39-30-15-6-23(19-33(30)51-2)24-7-16-31(34(20-24)52-3)40-41-37-32(42)17-8-25-18-29(54(43,44)45)21-35(36(25)37)55(46,47)48;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(O)C(N=NC3=CC=C(C=C3OC)C=4C=CC(N=NC5=CC=C(OS(=O)(=O)C6=CC=C(C=C6)C)C=C5)=C(OC)C4)=C2C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3205554, "pref_name": "11H-BENZO[A]FLUORENE", "inchikey": "HKMTVMBEALTRRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2", "smiles": "C1c2ccccc2-c2ccc3ccccc3c12"}, {"compound_id": 3243880, "pref_name": "N-BENZOYLALANINE", "inchikey": "UAQVHNZEONHPQG-ZETCQYMHSA-N", "inchi": "InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1", "smiles": "CC(NC(=O)c1ccccc1)C(=O)O"}, {"compound_id": 3447798, "pref_name": "(E)-2-(2-ACETOXYETHYLIDENE)-4-((4AR,5S,6R,8AR)-5,6,8A-TRIMETHYLOCTAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-5-YL)BUTANE-1,3-DIYL DIACETATE", "inchikey": "RWPGHNGOXXPBCL-COJLEWICSA-N", "inchi": "InChI=1S/C26H40O7/c1-17-9-12-25(6)23(8-7-11-26(25)16-32-26)24(17,5)14-22(33-20(4)29)21(15-31-19(3)28)10-13-30-18(2)27/h10,17,22-23H,7-9,11-16H2,1-6H3/b21-10+/t17-,22?,23-,24+,25-,26?/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)[C@H](CCCC23CO3)[C@@]1(C)CC(OC(=O)C)\\C(=C\\COC(=O)C)\\COC(=O)C"}, {"compound_id": 2319880, "pref_name": "CERIVASTATIN", "inchikey": "SEERZIQQUAZTOL-ANMDKAQQSA-N", "inchi": "InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1", "smiles": "COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1"}, {"compound_id": 3460947, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-(((2-(PHENYLAMINO)-5,6,7,8-TETRAHYDROQUINAZOLIN-4-YL)OXY)METHYL)PHENYL)ACRYLATE ", "inchikey": "UCWWJRKCAZOUHU-OQKWZONESA-N", "inchi": "InChI=1S/C26H27N3O4/c1-31-17-22(25(30)32-2)20-13-7-6-10-18(20)16-33-24-21-14-8-9-15-23(21)28-26(29-24)27-19-11-4-3-5-12-19/h3-7,10-13,17H,8-9,14-16H2,1-2H3,(H,27,28,29)/b22-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2nc(Nc3ccccc3)nc4CCCCc24"}, {"compound_id": 3432464, "pref_name": "ISONICOTINIC ACID 2-METHYL-HEPTYL ESTER", "inchikey": "SJGJCJLSSXJWOR-GFCCVEGCSA-N", "inchi": "InChI=1S/C14H21NO2/c1-3-4-5-6-12(2)11-17-14(16)13-7-9-15-10-8-13/h7-10,12H,3-6,11H2,1-2H3/t12-/m1/s1", "smiles": "CCCCC[C@@H](C)COC(=O)c1ccncc1"}, {"compound_id": 3218894, "pref_name": "BENZOIC ACID, 3-FORMYL-", "inchikey": "UHDNUPHSDMOGCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)", "smiles": "OC(=O)c1cccc(C=O)c1"}, {"compound_id": 3241510, "pref_name": "INDENO[1,2-D]-1,3-DIOXIN, 4,4A,5,9B-TETRAHYDRO-2,4-DIMETHYL-", "inchikey": "SHWFPOIJJLMZKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O2/c1-8-12-7-10-5-3-4-6-11(10)13(12)15-9(2)14-8/h3-6,8-9,12-13H,7H2,1-2H3", "smiles": "CC1OC(C)C2Cc3ccccc3C2O1"}, {"compound_id": 3218248, "pref_name": "2,2,2-TRIFLUORO-N-METHYL-N-(TRIFLUOROACETYL)ACETAMIDE", "inchikey": "AWGBWLXGUPTXHF-UHFFFAOYSA-N", "inchi": "InChI=1/C5H3F6NO2/c1-12(2(13)4(6,7)8)3(14)5(9,10)11/h1H3", "smiles": "O=C(N(C(=O)C(F)(F)F)C)C(F)(F)F"}, {"compound_id": 3231913, "pref_name": "CHLOROPENTAMETHYLDISILANE", "inchikey": "GJCAUTWJWBFMFU-UHFFFAOYSA-N", "inchi": "InChI=1/C5H15ClSi2/c1-7(2,3)8(4,5)6/h1-5H3", "smiles": "Cl[Si](C)(C)[Si](C)(C)C"}, {"compound_id": 3199968, "pref_name": "1,1-BIS(P-CHLOROPHENYL)-2-NITROBUTANE", "inchikey": "SXLBEAVIHFLZQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,15-16H,2H2,1H3", "smiles": "CCC(C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)[N+]([O-])=O;CCC(C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)[N+]([O-])=O.CC(C(c3ccc(Cl)cc3)c4ccc(Cl)cc4)[N+]([O-])=O"}, {"compound_id": 3261040, "pref_name": "N,N-DIMETHYLPYRIDIN-4-AMINE", "inchikey": "VHYFNPMBLIVWCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3", "smiles": "CN(C)c1ccncc1"}, {"compound_id": 3252848, "pref_name": "ARACHIDYL BEHENATE", "inchikey": "JWEYEHAVGPUUDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42(43)44-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3231469, "pref_name": "DINITRO-1,4-BIS(2,4,6-TRINITROPHENOXY)BENZENE", "inchikey": "LISYSRMAZVNCML-UHFFFAOYSA-N", "inchi": "InChI=1/C18H8N8O18/c27-19(28)8-3-11(21(31)32)16(12(4-8)22(33)34)43-10-1-2-18(26(41)42,15(7-10)25(39)40)44-17-13(23(35)36)5-9(20(29)30)6-14(17)24(37)38/h1-7,15H", "smiles": "O=[N+]([O-])C=1C=C(C(OC=2C=CC(OC=3C(=CC(=CC3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])C(C2)[N+](=O)[O-])=C(C1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3222692, "pref_name": "(Z)-N-(3-AMMONIOPROPYL)-N'-OCTADECENYLPROPANE-1,3-DIAMINIUM ACETATE", "inchikey": "DSRDLCKVBJHOOE-PYCFMQQDSA-Q", "inchi": "InChI=1S/C26H53N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-24-20-26(31-25(2)30)29-23-19-21-27/h18,22,26,28-29H,3-17,19-21,23-24,27H2,1-2H3/p+3/b22-18-", "smiles": "CCCCCCCCCCCCCCCCC=C/[NH2+]CCC([NH2+]CCC[NH3+])OC(C)=O"}, {"compound_id": 3443919, "pref_name": "1-(2,4-DICHLORO-PHENYL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "MTFQTDUXMBXTHQ-BQYQJAHWSA-N", "inchi": "InChI=1S/C24H25Cl2NO4/c1-27-11-9-15(10-12-27)23-22(30-3)14-21(29-2)18(24(23)31-4)7-8-20(28)17-6-5-16(25)13-19(17)26/h5-9,13-14H,10-12H2,1-4H3/b8-7+", "smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\\C=C\\C(=O)c3ccc(Cl)cc3Cl"}, {"compound_id": 3451037, "pref_name": "2-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-PHENYL-1,3,4-THIADIAZOLE", "inchikey": "QWQOJSFJANAZIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4S2/c1-2-6-11(7-3-1)15-19-20-16(22-15)21-10-14-17-12-8-4-5-9-13(12)18-14/h1-9H,10H2,(H,17,18)", "smiles": "C(Sc1nnc(s1)c2ccccc2)c3nc4ccccc4[nH]3"}, {"compound_id": 3449280, "pref_name": "4-(2-BUTOXY-4-TERT-BUTYLPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "XEYOHYNHMLYFOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27F2NO2/c1-5-6-12-27-20-13-15(23(2,3)4)10-11-16(20)19-14-28-22(26-19)21-17(24)8-7-9-18(21)25/h7-11,13,19H,5-6,12,14H2,1-4H3", "smiles": "CCCCOc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)(C)C"}, {"compound_id": 3198904, "pref_name": "2,2',3,4,4',5,6-HEPTACHLOROBIPHENYL", "inchikey": "DJEUXBQAKBLKPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl"}, {"compound_id": 3224797, "pref_name": "TITANIUM CARBONITRIDE", "inchikey": "IKXYWFXSOKKOHU-UHFFFAOYSA-N", "inchi": "InChI=1S/CH.N.2Ti/h1H;;;", "smiles": "C#[Ti].N#[Ti]"}, {"compound_id": 3235671, "pref_name": "TRIMETHYL-13-OXABICYCLO[10.1.0]TRIDECA-4,8-DIENE, STEREOISOMER", "inchikey": "CRWCFTCFWWMTPC-FVQWLBQJSA-N", "inchi": "InChI=1S/C15H24O/c1-11-7-4-5-10-14-15(16-14)13(3)12(2)9-6-8-11/h4,6-7,9,11-15H,5,8,10H2,1-3H3/b7-4-,9-6-", "smiles": "CC1CC=C/C(C)C(C)C2OC2CCC=C1"}, {"compound_id": 3253593, "pref_name": "N-((4,4-DIMETHYL-2,5-DIOXOIMIDAZOLIDIN-1-YL)METHYL)ACRYLAMIDE", "inchikey": "FDDHPCWGNIJSAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O3/c1-4-6(13)10-5-12-7(14)9(2,3)11-8(12)15/h4H,1,5H2,2-3H3,(H,10,13)(H,11,15)", "smiles": "CC1(C)NC(=O)N(CNC(=O)C=C)C1=O"}, {"compound_id": 3200616, "pref_name": "CARPETIMYCIN A", "inchikey": "FWWJFXYMDLTDNO-QELQWMBQSA-N", "inchi": "InChI=1S/C14H18N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20)/b5-4+/t8-,10+,23?/m1/s1", "smiles": "CC(=O)N/C=C/S(=O)C1=C(N2[C@H](C1)[C@@H](C2=O)C(C)(C)O)C(=O)O"}, {"compound_id": 3434356, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(FURAN-2-YL)-8-NITRO-5-P-TOLYL-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "BFGXBULDGHNNFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21ClN6O3/c1-17-4-7-19(8-5-17)24-26(15-28,16-29)22(20-3-2-12-36-20)23(33(34)35)25-31(10-11-32(24)25)14-18-6-9-21(27)30-13-18/h2-9,12-13,22,24H,10-11,14H2,1H3", "smiles": "Cc1ccc(cc1)C2N3CCN(Cc4ccc(Cl)nc4)C3=C(C(c5occc5)C2(C#N)C#N)[N+](=O)[O-]"}, {"compound_id": 3204574, "pref_name": "TABUN", "inchikey": "PJVJTCIRVMBVIA-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11N2O2P/c1-4-9-10(8,5-6)7(2)3/h4H2,1-3H3", "smiles": "CCOP(=O)(C#N)N(C)C"}, {"compound_id": 3433148, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((3-(2,4-DICHLOROPHENYL)ISOXAZOL-5-YL)METHYLAMINO)-4-METHYLPENT-2-ENOATE", "inchikey": "RHVKFRSKDMHGAI-JZJYNLBNSA-N", "inchi": "InChI=1S/C21H23Cl2N3O4/c1-4-28-7-8-29-21(27)17(11-24)20(13(2)3)25-12-15-10-19(26-30-15)16-6-5-14(22)9-18(16)23/h5-6,9-10,13,25H,4,7-8,12H2,1-3H3/b20-17-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(c1)c2ccc(Cl)cc2Cl)\\C(C)C)\\C#N"}, {"compound_id": 3220956, "pref_name": "P-(2,2-DIMETHOXY-1-METHYLETHYL)TOLUENE", "inchikey": "NHCQQYMXSJZMEO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2/c1-9-5-7-11(8-6-9)10(2)12(13-3)14-4/h5-8,10,12H,1-4H3", "smiles": "O(C)C(OC)C(C1=CC=C(C=C1)C)C"}, {"compound_id": 3205587, "pref_name": "(+)-SPARTEINE", "inchikey": "SLRCCWJSBJZJBV-TUVASFSCSA-N", "inchi": "InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m1/s1", "smiles": "C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@H]3CCCC4"}, {"compound_id": 3201989, "pref_name": "4-METHYLINDOLE", "inchikey": "PZOUSPYUWWUPPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H3", "smiles": "Cc1c2cc[nH]c2ccc1"}, {"compound_id": 3460861, "pref_name": "TERT-BUTYL(4R,7R,9S,10S,14R,17S)-9-HYDROXY-7,10-DIISOBUTYL-4-ISOPROPYL-18-METHYL-14-(2-(METHYLTHIO)ETHYL)-3,6,13,16-TETRAOXO-1-PHENYL-2,5,11,15-TETRAAZANONADECAN-17-YLCARBAMATE", "inchikey": "JOWODGYZVNLVDL-YCRFLMHJSA-N", "inchi": "InChI=1S/C41H71N5O7S/c1-25(2)20-30(37(49)45-35(27(5)6)38(50)43-23-29-16-14-13-15-17-29)22-33(47)32(21-26(3)4)42-24-34(48)31(18-19-54-12)44-39(51)36(28(7)8)46-40(52)53-41(9,10)11/h13-17,25-28,30-33,35-36,42,47H,18-24H2,1-12H3,(H,43,50)(H,44,51)(H,45,49)(H,46,52)/t30-,31-,32+,33+,35-,36+/m1/s1", "smiles": "CSCC[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)CN[C@@H](CC(C)C)[C@@H](O)C[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)NCc1ccccc1"}, {"compound_id": 3437786, "pref_name": "(3-ISOPROPYL-7-METHYL-4H-BENZO[B][1,4]THIAZIN-2-YL)(MORPHOLINO)METHANONE", "inchikey": "DSWXJHHJWQWRMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O2S/c1-11(2)15-16(17(20)19-6-8-21-9-7-19)22-14-10-12(3)4-5-13(14)18-15/h4-5,10-11,18H,6-9H2,1-3H3", "smiles": "CC(C)C1=C(Sc2cc(C)ccc2N1)C(=O)N3CCOCC3"}, {"compound_id": 3458505, "pref_name": "N-CAFFEOYL-TRYPTOPHAN METHYL ESTER", "inchikey": "UCWDBALBSLPPRN-LKUPDRCFSA-N", "inchi": "InChI=1S/C21H20N2O5/c1-28-21(27)17(11-14-12-22-16-5-3-2-4-15(14)16)23-20(26)9-7-13-6-8-18(24)19(25)10-13/h2-10,12,17,22,24-25H,11H2,1H3,(H,23,26)/b9-7+/t17-/m0/s1", "smiles": "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)\\C=C\\c3ccc(O)c(O)c3"}, {"compound_id": 3193902, "pref_name": "N'A-HISTIDYLHISTIDINE", "inchikey": "SGCGMORCWLEJNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N6O3/c13-9(1-7-3-14-5-16-7)11(19)18-10(12(20)21)2-8-4-15-6-17-8/h3-6,9-10H,1-2,13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)", "smiles": "O=C(O)C(NC(=O)C(N)CC=1N=CNC1)CC=2N=CNC2"}, {"compound_id": 3450372, "pref_name": "2-NITRO-N-(4-NITRO-2-(TRIFLUOROMETHYL)PHENYL)BENZENESULFONAMIDE", "inchikey": "NPCOBDSVUCKUFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F3N3O6S/c14-13(15,16)9-7-8(18(20)21)5-6-10(9)17-26(24,25)12-4-2-1-3-11(12)19(22)23/h1-7,17H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c(c1)C(F)(F)F"}, {"compound_id": 3430718, "pref_name": "1-CYCLOPROPYL-7-(3-(DIETHYLCARBAMOYL)PIPERIDIN-1-YL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "NOEILPNYMNHHED-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N4O6/c1-3-24(4-2)22(29)14-6-5-9-25(12-14)19-11-18-16(10-20(19)27(32)33)21(28)17(23(30)31)13-26(18)15-7-8-15/h10-11,13-15H,3-9,12H2,1-2H3,(H,30,31)", "smiles": "CCN(CC)C(=O)C1CCCN(C1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2[N+](=O)[O-])C4CC4"}, {"compound_id": 3229056, "pref_name": "(BICYCLO[2.2.1]HEPT-5-EN-2-YL)METHYL ACRYLATE", "inchikey": "IEOVKCGOIXZDRK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-2-11(12)13-7-10-6-8-3-4-9(10)5-8/h2-4,8-10H,1,5-7H2", "smiles": "O=C(OCC1CC2C=CC1C2)C=C"}, {"compound_id": 3250085, "pref_name": "ISOPROPYL 2-(2,4-DICHLOROPHENOXY)PROPIONATE", "inchikey": "XHHBHDZZDQFOBK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14Cl2O3/c1-7(2)16-12(15)8(3)17-11-5-4-9(13)6-10(11)14/h4-8H,1-3H3", "smiles": "O=C(OC(C)C)C(OC1=CC=C(Cl)C=C1Cl)C"}, {"compound_id": 3205921, "pref_name": "4-METHYLCOUMARIN-6-YLMETHYLIMINODIACETIC ACID", "inchikey": "IJHAVNKJMOPQCG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15NO6/c1-9-4-15(21)22-12-3-2-10(5-11(9)12)6-16(7-13(17)18)8-14(19)20/h2-5H,6-8H2,1H3,(H,17,18)(H,19,20)", "smiles": "O=C1OC=2C=CC(=CC2C(=C1)C)CN(CC(=O)O)CC(=O)O"}, {"compound_id": 3253165, "pref_name": "PYROXYFUR", "inchikey": "OGBSAJWRIPNIER-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7Cl4NO2/c12-9-4-7(11(13,14)15)5-10(16-9)18-6-8-2-1-3-17-8/h1-5H,6H2", "smiles": "Clc1cc(cc(OCc2occc2)n1)C(Cl)(Cl)Cl"}, {"compound_id": 3435769, "pref_name": "N'-(4-(PYRIDIN-2-YLAMINO)-6-(P-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "CKCAOUMVKHSMOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N9O/c1-14-5-7-16(8-6-14)24-19-26-20(25-17-4-2-3-11-23-17)28-21(27-19)30-29-18(31)15-9-12-22-13-10-15/h2-13H,1H3,(H,29,31)(H3,23,24,25,26,27,28,30)", "smiles": "Cc1ccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2)cc1"}, {"compound_id": 3226377, "pref_name": "NIFENAZONE", "inchikey": "BRZANEXCSZCZCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)", "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CN=CC=C3"}, {"compound_id": 3440523, "pref_name": "SULFOSULFURON", "inchikey": "RBSXHDIPCIWOMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)", "smiles": "CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc3nc(OC)cc(OC)n3"}, {"compound_id": 3458395, "pref_name": "(E)-N'-(4-TOLYLBENZYLIDENE)-2-(2-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)THIAZOL-4-YL)ACETOHYDRAZIDE", "inchikey": "WEDPTZDXXBFBGU-WCMJOSRZSA-N", "inchi": "InChI=1S/C28H25F2N5OS/c1-18-10-12-19(13-11-18)16-31-33-26(36)14-21-17-37-28(32-21)35-25(27-22(29)8-5-9-23(27)30)15-24(34-35)20-6-3-2-4-7-20/h2-13,16,21,25H,14-15,17H2,1H3,(H,33,36)/b31-16+", "smiles": "Cc1ccc(\\C=N\\NC(=O)CC2CSC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5)cc1"}, {"compound_id": 3442298, "pref_name": "4-BROMO-2-(4-CHLOROPHENYL)-5-(TRIFLUOROMETHYL)-1H-PYRROLE-3-CARBONITRILE", "inchikey": "XNFIRYXKTXAHAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5BrClF3N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H", "smiles": "FC(F)(F)c1[nH]c(c2ccc(Cl)cc2)c(C#N)c1Br"}, {"compound_id": 3452940, "pref_name": "2-((1-(4-(4-(2-METHOXYBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "KRVLQEMGBNVEGN-SZBVQOHVSA-N", "inchi": "InChI=1S/C23H21N5O3S/c1-14(26-27-23-25-21(29)13-32-23)16-8-10-18(11-9-16)28-15(2)24-19(22(28)30)12-17-6-4-5-7-20(17)31-3/h4-12H,13H2,1-3H3,(H,25,27,29)/b19-12-,26-14+", "smiles": "COc1ccccc1\\C=C\\2/N=C(C)N(C2=O)c3ccc(cc3)\\C(=N\\N=C/4\\NC(=O)CS4)\\C"}, {"compound_id": 3217632, "pref_name": "6-METHYLISOQUINOLINE", "inchikey": "PPEJLOXOMBAXES-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N/c1-8-2-3-10-7-11-5-4-9(10)6-8/h2-7H,1H3", "smiles": "Cc1cc2c(cc1)cncc2"}, {"compound_id": 3241983, "pref_name": "GITOXIGENIN", "inchikey": "PVAMXWLZJKTXFW-VQMOFDJESA-N", "inchi": "InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)C[C@H](O)[C@@H]2C1=CC(=O)OC1"}, {"compound_id": 3250163, "pref_name": "CALCIUM BIS[4-[[3-[[2-HYDROXY-3-[[(4-METHOXYPHENYL)AMINO]CARBONYL]-1-NAPHTHYL]AZO]BENZOYL]AMINO]BENZENESULPHONATE]", "inchikey": "NGYVQEHNWBJLPD-UHFFFAOYSA-L", "inchi": "InChI=1/2C31H24N4O7S.Ca/c2*1-42-24-13-9-21(10-14-24)33-31(38)27-18-19-5-2-3-8-26(19)28(29(27)36)35-34-23-7-4-6-20(17-23)30(37)32-22-11-15-25(16-12-22)43(39,40)41;/h2*2-18,36H,1H3,(H,32,37)(H,33,38)(H,39,40,41);/q;;+2/p-2", "smiles": "[Ca+2].O=C(NC1=CC=C(C=C1)S(=O)(=O)[O-])C=2C=CC=C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC=C(OC)C=C5)C2.O=C(NC1=CC=C(C=C1)S(=O)(=O)[O-])C=2C=CC=C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC=C(OC)C=C5)C2"}, {"compound_id": 3206806, "pref_name": "3-BENZYLOXY-1,2-DIACETYL-1,2-PROPANEDIOL", "inchikey": "PZJWZGWBDMSONK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O5/c1-11(15)18-10-14(19-12(2)16)9-17-8-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3", "smiles": "CC(=O)OCC(COCc1ccccc1)OC(C)=O"}, {"compound_id": 3193016, "pref_name": "5-QUINOXALINAMINE, 6-METHOXY-2,3-DIMETHYL-", "inchikey": "SDEJCUPNRCXJQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O/c1-6-7(2)14-11-8(13-6)4-5-9(15-3)10(11)12/h4-5H,12H2,1-3H3", "smiles": "COc1c(N)c2nc(C)c(C)nc2cc1"}, {"compound_id": 3438514, "pref_name": "(S)-N2-(5-ETHYL-1,3,4-THIADIAZOL-2-YL)-N1-(2-(HYDROXYAMINO)-2-OXOETHYL)-N1-ISOPENTYLPYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "SXEUVYSJIANIIE-LBPRGKRZSA-N", "inchi": "InChI=1S/C17H28N6O4S/c1-4-14-19-20-16(28-14)18-15(25)12-6-5-8-23(12)17(26)22(9-7-11(2)3)10-13(24)21-27/h11-12,27H,4-10H2,1-3H3,(H,21,24)(H,18,20,25)/t12-/m0/s1", "smiles": "CCc1nnc(NC(=O)[C@@H]2CCCN2C(=O)N(CCC(C)C)CC(=O)NO)s1"}, {"compound_id": 3427576, "pref_name": "2-ISOPROPOXY-3-(4-((5-(4-(TRIFLUOROMETHYL)PHENYL)-1,2,4-OXADIAZOL-3-YL)METHOXY)PHENYL)PROPANOIC ACID ", "inchikey": "TWCAQPUTMNMHKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F3N2O5/c1-13(2)31-18(21(28)29)11-14-3-9-17(10-4-14)30-12-19-26-20(32-27-19)15-5-7-16(8-6-15)22(23,24)25/h3-10,13,18H,11-12H2,1-2H3,(H,28,29)", "smiles": "CC(C)OC(Cc1ccc(OCc2noc(n2)c3ccc(cc3)C(F)(F)F)cc1)C(=O)O"}, {"compound_id": 3219204, "pref_name": "N-\u0391-ACETYL-L-ASPARAGINE", "inchikey": "HXFOXFJUNFFYMO-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1", "smiles": "CC(=O)NC(CC(=O)N)C(=O)O"}, {"compound_id": 3225038, "pref_name": "2H-3,1-BENZOXAZINE-2,4(1H)-DIONE, 6-CHLORO-1-METHYL-", "inchikey": "FKTQNWWDMJDNHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO3/c1-11-7-3-2-5(10)4-6(7)8(12)14-9(11)13/h2-4H,1H3", "smiles": "Cn1c(=O)oc(=O)c2c1ccc(Cl)c2"}, {"compound_id": 3220044, "pref_name": "GG", "inchikey": "VUUYNASTGNDRSQ-UHFFFAOYSA-N", "smiles": "C(CCCCNC(=N)N)CCCNC(=N)N"}, {"compound_id": 2123024, "pref_name": "ANIDULAFUNGIN", "inchikey": "JHVAMHSQVVQIOT-MFAJLEFUSA-N", "inchi": "InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1", "smiles": "CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1"}, {"compound_id": 3230197, "pref_name": "DIPHENYLMETHANOL", "inchikey": "QILSFLSDHQAZET-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H", "smiles": "OC(c1ccccc1)c2ccccc2"}, {"compound_id": 3459440, "pref_name": "(E)-N'-(4-CHLOROBENZYLIDENE)-2-((4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETOHYDRAZIDE", "inchikey": "GDJXTASHTKRECU-AFUMVMLFSA-N", "inchi": "InChI=1S/C22H17ClN6OS/c23-18-8-6-16(7-9-18)14-25-26-20(30)15-31-22-28-27-21(17-10-12-24-13-11-17)29(22)19-4-2-1-3-5-19/h1-14H,15H2,(H,26,30)/b25-14+", "smiles": "Clc1ccc(\\C=N\\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1"}, {"compound_id": 3214552, "pref_name": "TOLUENEDISULPHONIC ACID", "inchikey": "LOIHNWJKFVJSJT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8O6S2/c1-5-3-2-4-6(14(8,9)10)7(5)15(11,12)13/h2-4H,1H3,(H,8,9,10)(H,11,12,13)", "smiles": "O=S(=O)(O)C=1C=CC=C(C1S(=O)(=O)O)C"}, {"compound_id": 3198415, "pref_name": "CADMIUM BIS(4-CYCLOHEXYLBUTYRATE)", "inchikey": "QLTARLRQJWXGGA-UHFFFAOYSA-L", "inchi": "InChI=1/2C10H18O2.Cd/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*9H,1-8H2,(H,11,12);/q;;+2/p-2", "smiles": "[Cd+2].[O-]C(=O)CCCC1CCCCC1.[O-]C(=O)CCCC2CCCCC2"}, {"compound_id": 3241940, "pref_name": "PHENOL, DIOCTYL-", "inchikey": "IXKVYSRDIVLASR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H38O/c1-3-5-7-9-11-13-16-20-17-15-19-22(23)21(20)18-14-12-10-8-6-4-2/h15,17,19,23H,3-14,16,18H2,1-2H3", "smiles": "CCCCCCCCc1cccc(O)c1CCCCCCCC"}, {"compound_id": 3260453, "pref_name": "3-METHYLPIPERIDINE-1-CARBALDEHYDE", "inchikey": "DZFZYIQSJQMOHP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO/c1-7-3-2-4-8(5-7)6-9/h6-7H,2-5H2,1H3", "smiles": "O=CN1CCCC(C)C1"}, {"compound_id": 3434474, "pref_name": "(E)-3-(1-(4-METHOXYPHENYLAMINO)ETHYLIDENE)-6-METHYL-3H-PYRAN-2,4-DIONE", "inchikey": "MXAGGTZKPPAGRK-GXDHUFHOSA-N", "inchi": "InChI=1S/C15H15NO4/c1-9-8-13(17)14(15(18)20-9)10(2)16-11-4-6-12(19-3)7-5-11/h4-8,16H,1-3H3/b14-10+", "smiles": "COc1ccc(N\\C(=C/2\\C(=O)OC(=CC2=O)C)\\C)cc1"}, {"compound_id": 3437435, "pref_name": "METHYL 3-METHYL-2-({2-[4-(2-METHYLPROPYL)PHENYL]PROPANOYL}AMINO)BUTANOATE", "inchikey": "IIHNAGJKVGRYPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO3/c1-12(2)11-15-7-9-16(10-8-15)14(5)18(21)20-17(13(3)4)19(22)23-6/h7-10,12-14,17H,11H2,1-6H3,(H,20,21)", "smiles": "COC(=O)C(NC(=O)C(C)c1ccc(CC(C)C)cc1)C(C)C"}, {"compound_id": 3242418, "pref_name": "PENTABROMO-N-(PENTABROMOPHENYL)ANILINE", "inchikey": "OQXYDDOXOUGYNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HBr10N/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22/h23H", "smiles": "Brc1c(Br)c(Br)c(Nc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br"}, {"compound_id": 3444700, "pref_name": "1-[2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)ACETYL]-4-(3-METHYLPHENYL)THIOSEMICARBAZIDE", "inchikey": "ASWOVGLBLVRCIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N5OS/c1-10-5-4-6-13(7-10)16-15(22)18-17-14(21)9-20-12(3)8-11(2)19-20/h4-8H,9H2,1-3H3,(H,17,21)(H2,16,18,22)", "smiles": "Cc1cccc(NC(=S)NNC(=O)Cn2nc(C)cc2C)c1"}, {"compound_id": 3257316, "pref_name": "BIS(2-BUTOXYETHYL) UNDECANEDIOATE", "inchikey": "QDDSVTIBJSLCJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H44O6/c1-3-5-16-26-18-20-28-22(24)14-12-10-8-7-9-11-13-15-23(25)29-21-19-27-17-6-4-2/h3-21H2,1-2H3", "smiles": "CCCCOCCOC(=O)CCCCCCCCCC(=O)OCCOCCCC"}, {"compound_id": 3457379, "pref_name": "(R)-2-(1-HYDROXY-3-METHYLBUT-2-YLAMINO)-6-[3-(5-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "GNTSKAUZBDGNGK-LJQANCHMSA-N", "inchi": "InChI=1S/C23H28N8O/c1-14(2)8-19(32)28-23-29-21(20-22(30-23)31(13-26-20)15(3)4)27-18-7-5-6-16(9-18)17-10-24-12-25-11-17/h5-7,9-15,19,32H,8H2,1-4H3,(H2,27,28,29,30)/t19-/m1/s1", "smiles": "CC(C)C[C@@H](O)Nc1nc(Nc2cccc(c2)c3cncnc3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3227648, "pref_name": "PHENOL, 2,4-DIMETHYL-6-NITRO-", "inchikey": "KJRCHILWKQLEBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4,10H,1-2H3", "smiles": "Cc1cc(C)c(O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3227431, "pref_name": "((1,1,3,3-TETRAMETHYLBUTYL)THIO)ACETIC ACID", "inchikey": "GONLVZLZLHLBQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2S/c1-9(2,3)7-10(4,5)13-6-8(11)12/h6-7H2,1-5H3,(H,11,12)", "smiles": "CC(C)(C)CC(C)(C)SCC(=O)O"}, {"compound_id": 3222681, "pref_name": "METHYLIONONE", "inchikey": "VPKMGDRERYMTJX-CMDGGOBGSA-N", "inchi": "InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+", "smiles": "CCC(=O)C=CC1C(C)=CCCC1(C)C"}, {"compound_id": 3193512, "pref_name": "4,4'-DODECYLIDENEBISPHENOL", "inchikey": "YMZDMPPYBDUSMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-11-24(20-12-16-22(25)17-13-20)21-14-18-23(26)19-15-21/h12-19,24-26H,2-11H2,1H3", "smiles": "CCCCCCCCCCCC(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3436387, "pref_name": "5,5-DIMETHYL-2-P-TOLYLOXY-[1,3,2]DIAZAPHOSPHINANE 2-OXIDE", "inchikey": "CDEULPSEQPXCTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N2O2P/c1-10-4-6-11(7-5-10)16-17(15)13-8-12(2,3)9-14-17/h4-7H,8-9H2,1-3H3,(H2,13,14,15)", "smiles": "Cc1ccc(OP2(=O)NCC(C)(C)CN2)cc1"}, {"compound_id": 3204744, "pref_name": "2-HYDROXYANTHRAQUINONE", "inchikey": "GCDBEYOJCZLKMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H", "smiles": "Oc1ccc2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 2321063, "pref_name": "AG-24322", "inchikey": "RBOKLZGCVRXGEP-XTQSDGFTSA-N", "inchi": "InChI=1S/C23H20F2N6/c1-3-26-9-14-10-27-11-17(12(14)2)13-4-5-19-16(6-13)21(31-30-19)23-28-20-8-15(24)7-18(25)22(20)29-23/h4-8,10-11,26,30-31H,3,9H2,1-2H3/b23-21+", "smiles": "CCNCc1cncc(-c2ccc3c(c2)/C(=C2/N=c4cc(F)cc(F)c4=N2)NN3)c1C"}, {"compound_id": 3212937, "pref_name": "1,2-DI(4-PYRIDYL)ETHYLENE", "inchikey": "MGFJDEHFNMWYBD-OWOJBTEDSA-N", "inchi": "InChI=1/C12H10N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H", "smiles": "N=1C=CC(=CC1)C=CC=2C=CN=CC2"}, {"compound_id": 3443362, "pref_name": "2-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)-N-(5-4-FLUOROPHENYL-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "JYSKDJBOUWJDHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9FN4O3S2/c14-7-3-1-6(2-4-7)11-17-18-12(23-11)15-9(19)5-8-10(20)16-13(21)22-8/h1-4,8H,5H2,(H,15,18,19)(H,16,20,21)", "smiles": "Fc1ccc(cc1)c2nnc(NC(=O)CC3SC(=O)NC3=O)s2"}, {"compound_id": 3255808, "pref_name": "TAMOXIFEN", "inchikey": "NKANXQFJJICGDU-QPLCGJKRSA-N", "inchi": "InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-", "smiles": "CC/C(=C(c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3"}, {"compound_id": 3213760, "pref_name": "2-(2-FLUOROPHENYL)-1-PHENYLETHAN-1-ONE", "inchikey": "MSFWCLUJEBQNPL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11FO/c15-13-9-5-4-8-12(13)10-14(16)11-6-2-1-3-7-11/h1-9H,10H2", "smiles": "O=C(C=1C=CC=CC1)CC=2C=CC=CC2F"}, {"compound_id": 3203617, "pref_name": "3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,4,6-TRIMETHYL-, DIETHYL ESTER", "inchikey": "CDVAIHNNWWJFJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h8,15H,6-7H2,1-5H3", "smiles": "CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCC)C)C"}, {"compound_id": 3435048, "pref_name": "3-(2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)PROPYL BENZOATE", "inchikey": "PYBYFQQXRQPGSO-ACCUITESSA-N", "inchi": "InChI=1S/C14H17N3O4/c18-14(12-5-2-1-3-6-12)21-10-4-8-16-9-7-15-13(16)11-17(19)20/h1-3,5-6,11,15H,4,7-10H2/b13-11+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1CCCOC(=O)c2ccccc2"}, {"compound_id": 3226124, "pref_name": "M-CRESYL ACETATE", "inchikey": "OTGAHJPFNKQGAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3", "smiles": "CC(=O)Oc1cccc(C)c1"}, {"compound_id": 3444063, "pref_name": "2-CHLORO-3-(3-CHLORO-4-FLOUROPHENYLAMINO)METHYLQUINOLINE", "inchikey": "RIAFDQHCSJLHBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl2FN2/c17-13-8-12(5-6-14(13)19)20-9-11-7-10-3-1-2-4-15(10)21-16(11)18/h1-8,20H,9H2", "smiles": "Fc1ccc(NCc2cc3ccccc3nc2Cl)cc1Cl"}, {"compound_id": 3238864, "pref_name": "9-UNDECENAL", "inchikey": "ZFMUIJVOIVHGCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2-3,11H,4-10H2,1H3", "smiles": "CC=CCCCCCCCC=O"}, {"compound_id": 3198629, "pref_name": "AMINES, C12-14-TERT-ALKYL", "inchikey": "XWBTWKLPOWCMEX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H29N/c1-13(2,3)11-9-7-5-4-6-8-10-12-14/h4-12,14H2,1-3H3", "smiles": "NCCCCCCCCCC(C)(C)C"}, {"compound_id": 3456931, "pref_name": "5-(METHOXY(2-(((1-(4-(TRIFLUOROMETHOXY)PHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)METHYL)-3-METHYLISOXAZOLE", "inchikey": "DLYHTAVRRGJXTQ-VXEJUVPYSA-N", "inchi": "InChI=1S/C22H20F3N3O3/c1-14-12-20(31-28-14)21(29-3)19-7-5-4-6-17(19)13-26-27-15(2)16-8-10-18(11-9-16)30-22(23,24)25/h4-13,21H,1-3H3/b26-13+,27-15+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3ccc(OC(F)(F)F)cc3"}, {"compound_id": 2322362, "pref_name": "MK-6592", "inchikey": "SLUHYAXFRJQTGB-KRWDZBQOSA-N", "inchi": "InChI=1S/C25H26ClF2N7O2/c1-14-8-21(33-32-14)29-20-10-22(35-12-25(28,13-35)15-2-3-15)31-24(30-20)37-17-6-7-34(11-17)23(36)18-9-16(26)4-5-19(18)27/h4-5,8-10,15,17H,2-3,6-7,11-13H2,1H3,(H2,29,30,31,32,33)/t17-/m0/s1", "smiles": "Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(O[C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)n2)n[nH]1"}, {"compound_id": 2320196, "pref_name": "LUMATEPERONE TOSYLATE", "inchikey": "LHAPOGAFBLSJJQ-GUTACTQSSA-N", "inchi": "InChI=1S/C24H28FN3O.C7H8O3S/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3;2-5H,1H3,(H,8,9,10)/t20-,21-;/m0./s1", "smiles": "CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1"}, {"compound_id": 2133482, "pref_name": "METFORMIN", "inchikey": "XZWYZXLIPXDOLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)", "smiles": "CN(C)C(=N)NC(=N)N"}, {"compound_id": 3250002, "pref_name": "1-(4'-BROMO(1,1'-BIPHENYL)-4-YL)-2-PHENYLETHAN-1-ONE", "inchikey": "GHEGAIKOMWURQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15BrO/c21-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20(22)14-15-4-2-1-3-5-15/h1-13H,14H2", "smiles": "Brc1ccc(cc1)c1ccc(cc1)C(=O)Cc1ccccc1"}, {"compound_id": 3227564, "pref_name": "4-CHLORO-A-CYCLOPROPYLBENZYL ALCOHOL", "inchikey": "CLKPSDBTSRWVOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11ClO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7,10,12H,1-2H2", "smiles": "ClC1=CC=C(C=C1)C(O)C2CC2"}, {"compound_id": 3452958, "pref_name": "2-(ISOQUINOLIN-1-YL(PHENYL)METHYLENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "JSYLEKKWUWJXQG-HKWRFOASSA-N", "inchi": "InChI=1S/C17H14N4S/c18-17(22)21-20-15(13-7-2-1-3-8-13)16-14-9-5-4-6-12(14)10-11-19-16/h1-11H,(H3,18,21,22)/b20-15-", "smiles": "NC(=S)N\\N=C(\\c1ccccc1)/c2nccc3ccccc23"}, {"compound_id": 3228321, "pref_name": "2-(2,6-DIMETHYL-1,5-HEPTADIENYL)-1,3-DIOXOLANE", "inchikey": "KSDZVTNRVWBTFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,9,12H,4,6-8H2,1-3H3", "smiles": "CC(C)=CCC/C(C)=C/C1OCCO1"}, {"compound_id": 3215372, "pref_name": "3-[(6-DEOXY-A-L-MANNOPYRANOSYL)OXY]-1,8-DIHYDROXY-6-METHYLANTHRAQUINONE", "inchikey": "DTTVUKLWJFJOHO-FUCRAMRQSA-N", "inchi": "InChI=1/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3", "smiles": "O=C1C2=CC(OC3OC(C)C(O)C(O)C3O)=CC(O)=C2C(=O)C4=C(O)C=C(C=C14)C"}, {"compound_id": 3193089, "pref_name": "2-NAPHTHALENAMINE, 1-[[4-(PHENYLAZO)PHENYL]AZO]-N-PROPYL-", "inchikey": "XFXKYJLMUDUXNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N5/c1-2-18-26-24-17-12-19-8-6-7-11-23(19)25(24)30-29-22-15-13-21(14-16-22)28-27-20-9-4-3-5-10-20/h3-17,26H,2,18H2,1H3/b28-27+,30-29+", "smiles": "CCCNc1ccc2ccccc2c1N=Nc1ccc(cc1)N=Nc1ccccc1"}, {"compound_id": 2322191, "pref_name": "PHTHALYLSULFATHIAZOLE", "inchikey": "PBMSWVPMRUJMPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)", "smiles": "O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1"}, {"compound_id": 3435933, "pref_name": "N,N'-(PROPANE-1,3-DIYL)DIETHANESULFONAMIDE", "inchikey": "NSRFTPSURSMNPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2O4S2/c1-3-14(10,11)8-6-5-7-9-15(12,13)4-2/h8-9H,3-7H2,1-2H3", "smiles": "CCS(=O)(=O)NCCCNS(=O)(=O)CC"}, {"compound_id": 3195854, "pref_name": "ISOPROPYL P-CHLOROPHENYLCARBAMATE", "inchikey": "BSMJHJAWPFPTKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-8(11)4-6-9/h3-7H,1-2H3,(H,12,13)", "smiles": "CC(C)OC(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3247098, "pref_name": "FLUOCORTIN BUTYL", "inchikey": "XWTIDFOGTCVGQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3", "smiles": "CCCCOC(=O)C(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC12C"}, {"compound_id": 3244258, "pref_name": "TOXAPHENE", "inchikey": "OEJNXTAZZBRGDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)10(9,17)18/h5-6H,1-3H2/t5-,6+,8+,9+/m1/s1", "smiles": "ClCC1(CCl)C(=C)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl"}, {"compound_id": 3222406, "pref_name": "1-(4-CHLOROBENZYLTHIO)ACETONE", "inchikey": "JNFWNBVDFWSOQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClOS/c1-8(12)6-13-7-9-2-4-10(11)5-3-9/h2-5H,6-7H2,1H3", "smiles": "CC(=O)CSCc1ccc(Cl)cc1"}, {"compound_id": 3211985, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(4-PROPAN-2-YLPHENOXY)OXANE-2-CARBOXYLIC ACID", "inchikey": "SNKJPAACBYGQFK-HXMBFPRCSA-N", "inchi": "InChI=1S/C15H20O7/c1-7(2)8-3-5-9(6-4-8)21-15-12(18)10(16)11(17)13(22-15)14(19)20/h3-7,10-13,15-18H,1-2H3,(H,19,20)/t10-,11-,12+,13-,15?/m0/s1", "smiles": "CC(C)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2127058, "pref_name": "IRSOGLADINE MALEATE", "inchikey": "PJLVTVAIERNDEQ-BTJKTKAUSA-N", "inchi": "InChI=1S/C9H7Cl2N5.C4H4O4/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7;5-3(6)1-2-4(7)8/h1-3H,(H4,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3214330, "pref_name": "N-[N-(CHLOROACETYL)-DL-LEUCYL]GLYCINE", "inchikey": "GLNJBRSRENXZDO-ZETCQYMHSA-N", "inchi": "InChI=1/C10H17ClN2O4/c1-6(2)3-7(13-8(14)4-11)10(17)12-5-9(15)16/h6-7H,3-5H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)", "smiles": "O=C(O)CNC(=O)C(NC(=O)CCl)CC(C)C"}, {"compound_id": 3237705, "pref_name": "2-PROPENOIC ACID, METHYL ESTER, HOMOPOLYMER, HYDROLYZED, SODIUM SALT", "inchikey": "SBYZBCPZQKXKBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5O2.Na/c1-3-4(5)6-2;/h1H2,2H3;/q-1;+1", "smiles": "[Na+].COC(=O)[C-]=C"}, {"compound_id": 3201533, "pref_name": "3-HYDROXY-5-METHOXYFLAVONE", "inchikey": "WHLQVYWQNZFUPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-11-8-5-9-12-13(11)14(17)15(18)16(20-12)10-6-3-2-4-7-10/h2-9,18H,1H3", "smiles": "COc1cccc2c1c(=O)c(c(c1ccccc1)o2)O"}, {"compound_id": 2127948, "pref_name": "PUERARIN", "inchikey": "HKEAFJYKMMKDOR-VPRICQMDSA-N", "inchi": "InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1", "smiles": "O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12"}, {"compound_id": 3260429, "pref_name": "2,2',4,4',5-PENTACHLOROBIPHENYL (PCB 99)", "inchikey": "LMQJBFRGXHMNOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1"}, {"compound_id": 3203523, "pref_name": "TACLAMINE", "inchikey": "BFHGFZIDLRXFJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N/c1-2-8-17-15(6-1)11-12-16-7-5-9-18-20-10-3-4-13-22(20)14-19(17)21(16)18/h1-2,5-9,19-20H,3-4,10-14H2", "smiles": "C1CCN2CC3c4ccccc4CCc5cccc(C2C1)c35"}, {"compound_id": 3233097, "pref_name": "DISODIUM [2S-[2A,5A,6\u00df(S*)]]-6-(CARBOXYLATO-3-THIENYLACETAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE", "inchikey": "OHKOGUYZJXTSFX-ZRPURHHZSA-N", "inchi": "InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7?,8-,9-,12-/m1/s1", "smiles": "[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)C(C([O-])=O)c3cscc3)C(=O)N2[C@@H]1C([O-])=O"}, {"compound_id": 3436949, "pref_name": "ETHYL 5-PHENYL-1-[4-(TRIFLUOROMETHYL)PHENYL]-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "CRAKNVUXWDBBPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F3N2O2/c1-2-26-18(25)16-12-23-24(17(16)13-6-4-3-5-7-13)15-10-8-14(9-11-15)19(20,21)22/h3-12H,2H2,1H3", "smiles": "CCOC(=O)c1cnn(c2ccc(cc2)C(F)(F)F)c1c3ccccc3"}, {"compound_id": 3234428, "pref_name": "2H-PERFLUOROPROPANE", "inchikey": "YFMFNYKEUDLDTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H", "smiles": "FC(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3244382, "pref_name": "2,2',5,5'-TETRACHLOROBENZIDINE", "inchikey": "UXOXUHMFQZEAFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl4N2/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H,17-18H2", "smiles": "Nc1cc(Cl)c(cc1Cl)c1cc(Cl)c(N)cc1Cl"}, {"compound_id": 3452299, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-5-CYANO-N,N-DIETHYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "XAHZNXCLIADPOW-VPOPLMJOSA-N", "inchi": "InChI=1S/C24H35N3O2/c1-5-26(6-2)22(29)20-8-7-18-17-14-27(15-25)21-13-16(28)9-11-24(21,4)19(17)10-12-23(18,20)3/h13,17-20H,5-12,14H2,1-4H3/t17-,18-,19-,20+,23-,24+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C#N)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3222617, "pref_name": "5-METHYL-L-NORLEUCINE", "inchikey": "FMUMEWVNYMUECA-LURJTMIESA-N", "inchi": "InChI=1S/C7H15NO2/c1-5(2)3-4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1", "smiles": "CC(C)CCC(N)C(=O)O"}, {"compound_id": 3457689, "pref_name": "4-((4-ETHOXYPHENYLAMINO)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "RSCBBFUCRTVNOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O4/c1-3-24-16-8-4-13(5-9-16)19-12-17-18(22)25-20-21(17)14-6-10-15(23-2)11-7-14/h4-11,19H,3,12H2,1-2H3", "smiles": "CCOc1ccc(NCc2c([O-])on[n+]2c3ccc(OC)cc3)cc1"}, {"compound_id": 3449531, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-(TRIFLUOROMETHYL)PHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "BAYGFLZPGLGONB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10F5NO/c17-11-2-1-3-12(18)14(11)15-22-13(8-23-15)9-4-6-10(7-5-9)16(19,20)21/h1-7,13H,8H2", "smiles": "Fc1cccc(F)c1C2=NC(CO2)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3438605, "pref_name": "8-((4-(4-ALLYL-2-METHOXYPHENOXY)BUTYL)OXY)-2-METHYLQUINOLINE", "inchikey": "VPVNYTYRTNKYNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO3/c1-4-8-19-12-14-21(23(17-19)26-3)27-15-5-6-16-28-22-10-7-9-20-13-11-18(2)25-24(20)22/h4,7,9-14,17H,1,5-6,8,15-16H2,2-3H3", "smiles": "COc1cc(CC=C)ccc1OCCCCOc2cccc3ccc(C)nc23"}, {"compound_id": 3223145, "pref_name": "\u0391-HYDROXYHIPPURIC ACID", "inchikey": "GCWCVCCEIQXUQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)", "smiles": "C1=CC=C(C=C1)C(=O)NC(C(=O)O)O"}, {"compound_id": 3252218, "pref_name": "2-NAPHTHALENESULFONIC ACID, 6-[[2,4-DIHYDROXY-3-[(2-HYDROXY-3-NITRO-5-SULFOPHENYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-NITROPHENYL)AZO]-", "inchikey": "WZASHSRORGLPMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18N8O14S2/c37-22-8-7-19(28(40)24(22)33-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44)31-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-29-14-3-5-16(6-4-14)35(41)42/h1-12,29-30,32,39H,(H,45,46,47)(H,48,49,50)/b31-19+,33-24-,34-25+", "smiles": "Oc1c(cc(cc1NN=C1C(=O)C=CC(=NNc2cc3c(cc2)C=C(C(=NNc2ccc(cc2)[N+](=O)[O-])C3=O)S(=O)(=O)O)C1=O)S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3454802, "pref_name": "1-(1,3,5,5-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PROPAN-1-ONE", "inchikey": "KJVIEMULZLDZAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O/c1-6-15(18)16-11(2)10-14-13(12(16)3)8-7-9-17(14,4)5/h10H,6-9H2,1-5H3", "smiles": "CCC(=O)c1c(C)cc2c(CCCC2(C)C)c1C"}, {"compound_id": 3452597, "pref_name": "2-{2-METHOXY-4-[3-(4-METHOXYPHENYL)-1-(2-PHENOXYACETYL)-4,5-DIHYDRO-1H-5-PYRAZOLYL]PHENOXY}ACETIC ACID", "inchikey": "ZVFQAXRAVGOSKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N2O7/c1-33-20-11-8-18(9-12-20)22-15-23(19-10-13-24(25(14-19)34-2)36-17-27(31)32)29(28-22)26(30)16-35-21-6-4-3-5-7-21/h3-14,23H,15-17H2,1-2H3,(H,31,32)", "smiles": "COc1ccc(cc1)C2=NN(C(C2)c3ccc(OCC(=O)O)c(OC)c3)C(=O)COc4ccccc4"}, {"compound_id": 3259057, "pref_name": "ISODECYL HYDROGEN ADIPATE", "inchikey": "IXSNSMTVBCIFOP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O4/c1-14(2)10-6-4-3-5-9-13-20-16(19)12-8-7-11-15(17)18/h14H,3-13H2,1-2H3,(H,17,18)", "smiles": "O=C(O)CCCCC(=O)OCCCCCCCC(C)C"}, {"compound_id": 3240576, "pref_name": "1,1'-BIPHENYL, 4-(HEXYLOXY)-4'-PENTYL-", "inchikey": "MUNIEHKBAUCEJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32O/c1-3-5-7-9-19-24-23-17-15-22(16-18-23)21-13-11-20(12-14-21)10-8-6-4-2/h11-18H,3-10,19H2,1-2H3", "smiles": "CCCCCCOc1ccc(cc1)c1ccc(CCCCC)cc1"}, {"compound_id": 2321065, "pref_name": "INDECAINIDE", "inchikey": "UCEWGESNIULAGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)", "smiles": "CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21"}, {"compound_id": 3431075, "pref_name": "(S)-4-(6-(1-HYDROXYPROPAN-2-YLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE", "inchikey": "WKYTULFBKFZAEJ-NSHDSACASA-N", "inchi": "InChI=1S/C16H15N5O/c1-11(10-22)19-15-6-7-16-18-9-14(21(16)20-15)13-4-2-12(8-17)3-5-13/h2-7,9,11,22H,10H2,1H3,(H,19,20)/t11-/m0/s1", "smiles": "C[C@@H](CO)Nc1ccc2ncc(c3ccc(cc3)C#N)n2n1"}, {"compound_id": 3458479, "pref_name": "2-(2-METHOXYPHENYL)-3-(((3-(PYRIDIN-4-YL)-1-(P-TOLYL)-1HPYRAZOL-4-YL)METHYLENE)AMINO)-QUINAZOLIN-4(3H)-ONE", "inchikey": "OCKUDRKYZYZQBQ-HNSNBQBZSA-N", "inchi": "InChI=1S/C31H24N6O2/c1-21-11-13-24(14-12-21)36-20-23(29(35-36)22-15-17-32-18-16-22)19-33-37-30(26-8-4-6-10-28(26)39-2)34-27-9-5-3-7-25(27)31(37)38/h3-20H,1-2H3/b33-19+", "smiles": "COc1ccccc1C2=Nc3ccccc3C(=O)N2\\N=C\\c4cn(nc4c5ccncc5)c6ccc(C)cc6"}, {"compound_id": 3448043, "pref_name": "2,3,9,10-TETRAMETHOXY-13-METHYL-5,6-DIHYDRO-ISOQUINO[3,2-A]ISOQUINOLIN YLIUM CHLORIDE", "inchikey": "WXOSEFNJXIPZNV-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H24NO4.ClH/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23;/h6-7,10-12H,8-9H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].COc1ccc2c(C)c3c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC"}, {"compound_id": 3256556, "pref_name": "DISULFIDE, BIS(4-CHLORO-2-NITROPHENYL)", "inchikey": "DESADCWXGJLRSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2N2O4S2/c13-7-1-3-11(9(5-7)15(17)18)21-22-12-4-2-8(14)6-10(12)16(19)20/h1-6H", "smiles": "[O-][N+](=O)c1cc(Cl)ccc1SSc1c(cc(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3202157, "pref_name": "3-AMINOPROPIONALDEHYDE", "inchikey": "PCXDJQZLDDHMGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2", "smiles": "NCCC=O"}, {"compound_id": 3457221, "pref_name": "ISOPROPYL 2-(3-(4-CHLOROPHENYL)ACRYLAMIDO)ACETATE", "inchikey": "UOIIYMCYIHQCIR-VMPITWQZSA-N", "inchi": "InChI=1S/C14H16ClNO3/c1-10(2)19-14(18)9-16-13(17)8-5-11-3-6-12(15)7-4-11/h3-8,10H,9H2,1-2H3,(H,16,17)/b8-5+", "smiles": "CC(C)OC(=O)CNC(=O)\\C=C\\c1ccc(Cl)cc1"}, {"compound_id": 3202729, "pref_name": "2-[ETHYL[3-METHYL-4-[(2,4,5-TRICHLOROPHENYL)DIAZO]PHENYL]AMINO]ETHYL ACRYLATE", "inchikey": "YIJLNNAGCWRDLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20Cl3N3O2/c1-4-20(27)28-9-8-26(5-2)14-6-7-18(13(3)10-14)24-25-19-12-16(22)15(21)11-17(19)23/h4,6-7,10-12H,1,5,8-9H2,2-3H3", "smiles": "O=C(OCCN(C1=CC=C(N=NC2=CC(Cl)=C(Cl)C=C2Cl)C(=C1)C)CC)C=C"}, {"compound_id": 3210504, "pref_name": "DESMOPHEN LS 2973", "inchikey": "VLJCQQPKCXJKKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H50N2O8/c1-5-36-26(32)18-24(28(34)38-7-3)30-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)31-25(29(35)39-8-4)19-27(33)37-6-2/h20-25,30-31H,5-19H2,1-4H3", "smiles": "CCOC(=O)CC(NC1CCC(CC2CCC(CC2)NC(CC(=O)OCC)C(=O)OCC)CC1)C(=O)OCC"}, {"compound_id": 3261678, "pref_name": "9-OCTADECENOIC ACID (9Z)-, HEXADECYL ESTER", "inchikey": "JYTMDBGMUIAIQH-ZPHPHTNESA-N", "inchi": "InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-33H2,1-2H3/b19-17-", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3203901, "pref_name": "OCTANOPHENONE", "inchikey": "UDEVCZRUNOLVLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-2-3-4-5-9-12-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3", "smiles": "CCCCCCCC(=O)c1ccccc1"}, {"compound_id": 3211757, "pref_name": "PIPOXOLAN", "inchikey": "DXSUDONPFZKWOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO3/c24-21-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)26-20(25-21)14-17-23-15-8-3-9-16-23/h1-2,4-7,10-13,20H,3,8-9,14-17H2", "smiles": "O=C1OC(CCN2CCCCC2)OC1(c1ccccc1)c1ccccc1"}, {"compound_id": 3450718, "pref_name": "3-(4-CHLOROPHENYL)-5-(4-METHOXYPHENYL)-6-CARBETHOXY-2-CYCLOHEXEN-1-ONE", "inchikey": "MTRJTFKTOJWPEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClO4/c1-3-27-22(25)21-19(15-6-10-18(26-2)11-7-15)12-16(13-20(21)24)14-4-8-17(23)9-5-14/h4-11,13,19,21H,3,12H2,1-2H3", "smiles": "CCOC(=O)C1C(CC(=CC1=O)c2ccc(Cl)cc2)c3ccc(OC)cc3"}, {"compound_id": 3460710, "pref_name": "6,8-DIBROMO-2-METHYL-3-(4-(3-PHENYL-5-P-TOLYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "CUYFEYFOTDEXBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H24Br2N4O2/c1-19-8-10-22(11-9-19)29-18-28(21-6-4-3-5-7-21)36-38(29)31(39)23-12-14-25(15-13-23)37-20(2)35-30-26(32(37)40)16-24(33)17-27(30)34/h3-17,29H,18H2,1-2H3", "smiles": "CC1=Nc2c(Br)cc(Br)cc2C(=O)N1c3ccc(cc3)C(=O)N4N=C(CC4c5ccc(C)cc5)c6ccccc6"}, {"compound_id": 3426769, "pref_name": "5,8A-DIMETHYL-2-(1,5,9-TRIMETHYL-DECYL)-DECAHYDRO-ISOQUINOLIN-6-OL ", "inchikey": "YSACNAXEZHCMEQ-MEPSBQSWSA-N", "inchi": "InChI=1S/C24H47NO/c1-18(2)9-7-10-19(3)11-8-12-20(4)25-16-14-22-21(5)23(26)13-15-24(22,6)17-25/h18-23,26H,7-17H2,1-6H3/t19?,20?,21-,22-,23-,24+/m0/s1", "smiles": "CC(C)CCCC(C)CCCC(C)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1"}, {"compound_id": 3234224, "pref_name": "METHANAMINE, 1,1-DIMETHOXY-N,N-DIMETHYL-", "inchikey": "ZSXGLVDWWRXATF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO2/c1-6(2)5(7-3)8-4/h5H,1-4H3", "smiles": "COC(OC)N(C)C"}, {"compound_id": 3256535, "pref_name": "1,7-DIOXACYCLOHEPTADECAN-8-ONE", "inchikey": "MKEIDVFLAWJKMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2", "smiles": "O=C1CCCCCCCCCOCCCCCO1"}, {"compound_id": 3430793, "pref_name": "6-METHYL-2-(O-CHLORO-PHENYL)BENZOXAZOLE ", "inchikey": "AMNTWRAMQCZJPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO/c1-9-6-7-12-13(8-9)17-14(16-12)10-4-2-3-5-11(10)15/h2-8H,1H3", "smiles": "Cc1ccc2nc(oc2c1)c3ccccc3Cl"}, {"compound_id": 3252320, "pref_name": "3,4,5-TRIFLUOROPHENYLBORONIC ACID", "inchikey": "UHDDEIOYXFXNNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H", "smiles": "OB(O)c1cc(F)c(F)c(F)c1"}, {"compound_id": 3194198, "pref_name": "CHOLESTA-5,7-DIEN-3-\u00df-YL BENZOATE", "inchikey": "IHOQNBAZWVTKFK-BVBBTSNESA-N", "inchi": "InChI=1/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3", "smiles": "O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C)CCCC(C)C)C2(C)CC1)C=5C=CC=CC5"}, {"compound_id": 2320439, "pref_name": "VALOMACICLOVIR STEARATE", "inchikey": "ACBSZTQIFTYFGH-IAPPQJPRSA-N", "inchi": "InChI=1S/C33H58N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(40)44-23-26(20-21-43-32(42)28(34)25(2)3)22-39-24-36-29-30(39)37-33(35)38-31(29)41/h24-26,28H,4-23,34H2,1-3H3,(H3,35,37,38,41)/t26-,28+/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2c(=O)[nH]c(N)nc21"}, {"compound_id": 3232187, "pref_name": "BIPHENYL", "inchikey": "ZUOUZKKEUPVFJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H", "smiles": "c1ccc(cc1)-c1ccccc1"}, {"compound_id": 3207432, "pref_name": "(S)-3-(ISOPROPYL)PYRIDINE", "inchikey": "PUACTIIESPYWSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3", "smiles": "CC(C)c1cnccc1"}, {"compound_id": 3203536, "pref_name": "3-METHYL-5-PROPYLCYCLOHEXAN-1-ONE", "inchikey": "KGGLFLCEXPARDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-3-4-9-5-8(2)6-10(11)7-9/h8-9H,3-7H2,1-2H3", "smiles": "O=C1CC(C)CC(C1)CCC"}, {"compound_id": 3203281, "pref_name": "BENZOPYRANOPERIDINE", "inchikey": "MCVPMHDADNVRKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H52N2O3/c1-7-9-11-15-26(3)27(4)28-23-31(39-33(38)16-14-21-36-19-12-10-13-20-36)34-29-25-37(18-8-2)22-17-30(29)35(5,6)40-32(34)24-28/h2,23-24,26-27H,7,9-22,25H2,1,3-6H3", "smiles": "[H+].[Cl-].CCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCCCC2)c3c(OC(C)(C)C4=C3CN(CC4)CC#C)c1"}, {"compound_id": 3235162, "pref_name": "(1R-EXO)-3,3-DIMETHYLBICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID", "inchikey": "KJKODDSNIDHCKV-JECWYVHBSA-N", "inchi": "InChI=1/C10H16O2/c1-10(2)7-4-3-6(5-7)8(10)9(11)12/h6-8H,3-5H2,1-2H3,(H,11,12)", "smiles": "CC1(C)C2CC[C@H](C2)C1C(=O)O"}, {"compound_id": 3195099, "pref_name": "BINIZOLAST", "inchikey": "FFDDIHIPHFAQIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N5O/c1-2-10-22-17(24)14-8-4-5-9-15(14)23-16(19-20-18(22)23)13-21-11-6-3-7-12-21/h4-5,8-9H,2-3,6-7,10-13H2,1H3", "smiles": "CCCN1C(=O)c2ccccc2n3c(CN4CCCCC4)nnc13"}, {"compound_id": 3216493, "pref_name": "1,1-DIBROMO-2,2-DIFLUOROETHYLENE", "inchikey": "VTFPVQZQUFXLFH-UHFFFAOYSA-N", "inchi": "InChI=1/C2Br2F2/c3-1(4)2(5)6", "smiles": "FC(F)=C(Br)Br"}, {"compound_id": 3449332, "pref_name": "NONYL 3,5-DIHYDROXYBENZOATE", "inchikey": "KXMSNFAISNDDQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-20-16(19)13-10-14(17)12-15(18)11-13/h10-12,17-18H,2-9H2,1H3", "smiles": "CCCCCCCCCOC(=O)c1cc(O)cc(O)c1"}, {"compound_id": 3233344, "pref_name": "REVATROPATE", "inchikey": "VGXACJMXDYPFDB-SXMMONRFSA-N", "inchi": "InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3/t17-,19+,25+/m0/s1", "smiles": "C[S@@](=O)CC[C@](CO)(C(=O)O[C@H]1CN2CCC1CC2)c3ccccc3"}, {"compound_id": 3217895, "pref_name": "ISOLANE", "inchikey": "RNNBHZYEKNHLKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3O2/c1-7(2)13-9(6-8(3)11-13)15-10(14)12(4)5/h6-7H,1-5H3", "smiles": "CC(C)n1nc(C)cc1OC(=O)N(C)C"}, {"compound_id": 3437545, "pref_name": "5-((2,4-DIMETHOXYPHENYLAMINO)((4-NEOPENTYLBENZYL)((2-PHENYLCYCLOPENTYL)METHYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "JVGYQPLXCUBDBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H48N2O6/c1-38(2,3)23-26-16-18-27(19-17-26)24-41(25-29-14-11-15-31(29)28-12-9-8-10-13-28)35(34-36(42)46-39(4,5)47-37(34)43)40-32-21-20-30(44-6)22-33(32)45-7/h8-10,12-13,16-22,29,31,40H,11,14-15,23-25H2,1-7H3", "smiles": "COc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)N(CC3CCCC3c4ccccc4)Cc5ccc(CC(C)(C)C)cc5)c(OC)c1"}, {"compound_id": 3239716, "pref_name": "2-PROPENOIC ACID, 4-[METHYL[(TRIDECAFLUOROHEXYL)SULFONYL]AMINO]BUTYL ESTER", "inchikey": "JLUHIZCVSXFBEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14F13NO4S/c1-3-8(29)32-7-5-4-6-28(2)33(30,31)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h3H,1,4-7H2,2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCOC(=O)C=C"}, {"compound_id": 3246353, "pref_name": "BENZALDEHYDE, 4-[(2-CHLOROETHYL)ETHYLAMINO]-2-METHYL-", "inchikey": "VPQJPICTQVMGOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClNO/c1-3-14(7-6-13)12-5-4-11(9-15)10(2)8-12/h4-5,8-9H,3,6-7H2,1-2H3", "smiles": "CCN(CCCl)c1cc(C)c(C=O)cc1"}, {"compound_id": 3193259, "pref_name": "PHENYLARSINE OXIDE", "inchikey": "BQVCCPGCDUSGOE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5AsO/c8-7-6-4-2-1-3-5-6/h1-5H", "smiles": "O=[As]c1ccccc1"}, {"compound_id": 3232992, "pref_name": "TETRAHYDRO-2,5-DIOXOFURAN-3-SULPHONIC ACID", "inchikey": "SVSLTKACVXNABI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4O6S/c5-3-1-2(4(6)10-3)11(7,8)9/h2H,1H2,(H,7,8,9)", "smiles": "O=C1OC(=O)C(C1)S(=O)(=O)O"}, {"compound_id": 3459140, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(3,4,5-TRIMETHOXYPHENYL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "WUATZLQYUYLFBR-MDWZMJQESA-N", "inchi": "InChI=1S/C27H25N3O5S/c1-33-23-14-17(15-24(34-2)26(23)35-3)8-13-22(31)18-9-11-19(12-10-18)28-25(32)16-36-27-29-20-6-4-5-7-21(20)30-27/h4-15H,16H2,1-3H3,(H,28,32)(H,29,30)/b13-8+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc(OC)c1OC"}, {"compound_id": 3442515, "pref_name": "DIMETHYL MALEATE", "inchikey": "LDCRTTXIJACKKU-ARJAWSKDSA-N", "inchi": "InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-", "smiles": "COC(=O)\\C=C/C(=O)OC"}, {"compound_id": 3205520, "pref_name": "N-(3-CARBOXY-1-OXO-SULFOPROPYL)-N-C17", "inchikey": "HVRQRVRVJBEWKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H39NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(22)18(20(23)24)28(25,26)27/h18H,2-17H2,1H3,(H,21,22)(H,23,24)(H,25,26,27)", "smiles": "O=C(C(C(O)=O)S(O)(=O)=O)NCCCCCCCCCCCCCCCCC"}, {"compound_id": 3434542, "pref_name": "(E/Z)-2-(CYCLOHEXYLCARBAMOYL)-N'-(2-FLUOROBENZYLIDENE)-5-CHLOROBENZOHYDRAZIDE", "inchikey": "INLGYRMYBDQPIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClFN3O2/c22-15-10-11-17(20(27)25-16-7-2-1-3-8-16)18(12-15)21(28)26-24-13-14-6-4-5-9-19(14)23/h4-6,9-13,16H,1-3,7-8H2,(H,25,27)(H,26,28)", "smiles": "Fc1ccccc1\\C=N\\NC(=O)c2cc(Cl)ccc2C(=O)NC3CCCCC3"}, {"compound_id": 3432416, "pref_name": "1-(4-BROMO-BUTYL)-1H-INDOLE-2,3-DIONE ", "inchikey": "YVKQIZORCPVLTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12BrNO2/c13-7-3-4-8-14-10-6-2-1-5-9(10)11(15)12(14)16/h1-2,5-6H,3-4,7-8H2", "smiles": "BrCCCCN1C(=O)C(=O)c2ccccc12"}, {"compound_id": 3214955, "pref_name": "DIBUTYL ((DIETHYLAMINO)CARBONYL)PHOSPHONATE", "inchikey": "VIZPJAFCJKGFQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3", "smiles": "CCCCOP(=O)(OCCCC)C(=O)N(CC)CC"}, {"compound_id": 3247265, "pref_name": "PHENYLPHOSPHONIC ACID", "inchikey": "QLZHNIAADXEJJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)", "smiles": "C1=CC=C(C=C1)P(=O)(O)O"}, {"compound_id": 3196164, "pref_name": "(Z)-9-HEXADECENAL", "inchikey": "QFPVVMKZTVQDTL-FPLPWBNLSA-N", "inchi": "InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7-", "smiles": "CCCCCC/C=CCCCCCCCC=O"}, {"compound_id": 3257777, "pref_name": "ACETIC ACID, MERCAPTO-, DODECYL ESTER", "inchikey": "TVMDUMQNXXNGMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(15)13-17/h17H,2-13H2,1H3", "smiles": "CCCCCCCCCCCCOC(=O)CS"}, {"compound_id": 3240196, "pref_name": "7,10-DIMETHYLBENZ[C]ACRIDINE", "inchikey": "RCWNHXIFXQTICS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N/c1-12-7-9-15-13(2)16-10-8-14-5-3-4-6-17(14)19(16)20-18(15)11-12/h3-11H,1-2H3", "smiles": "Cc1ccc2c(C)c3ccc4ccccc4c3nc2c1"}, {"compound_id": 3454565, "pref_name": "1-PROPOXYMETHYL-1-METHYLPIPERIDINIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "BQVXQNYFMUFIAE-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H22NO.C8H6Cl2O3/c1-3-9-12-10-11(2)7-5-4-6-8-11;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h3-10H2,1-2H3;1-3H,4H2,(H,11,12)/q+1;/p-1", "smiles": "CCCOC[N+]1(C)CCCCC1.[O-]C(=O)COc2ccc(Cl)cc2Cl"}, {"compound_id": 3221732, "pref_name": "2,3-DIMETHYL-5-NITRO-1H-INDOLE", "inchikey": "LKIMRQIKTONPER-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O2/c1-6-7(2)11-10-4-3-8(12(13)14)5-9(6)10/h3-5,11H,1-2H3", "smiles": "Cc1c(C)c2c([nH]1)ccc(c2)[N+](=O)[O-]"}, {"compound_id": 3449182, "pref_name": "2-ALLYL-6-METHOXYPHENOL", "inchikey": "LREHGXOCZVBABG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-4,6-7,11H,1,5H2,2H3", "smiles": "COc1cccc(CC=C)c1O"}, {"compound_id": 3246013, "pref_name": "[D-ASP3,DHA7]MC\u2010LY", "inchikey": "XUJFVYZYMHMSRZ-CANMJJLKSA-N", "inchi": "InChI=1S/C50H67N7O13/c1-27(2)22-38-47(64)57-40(50(68)69)26-43(60)53-39(24-34-15-17-35(58)18-16-34)48(65)54-36(19-14-28(3)23-29(4)41(70-8)25-33-12-10-9-11-13-33)30(5)44(61)55-37(49(66)67)20-21-42(59)51-31(6)45(62)52-32(7)46(63)56-38/h9-19,23,27,29-30,32,36-41,58H,6,20-22,24-26H2,1-5,7-8H3,(H,51,59)(H,52,62)(H,53,60)(H,54,65)(H,55,61)(H,56,63)(H,57,64)(H,66,67)(H,68,69)/b19-14+,28-23+/t29-,30-,32+,36-,37+,38-,39-,40+,41-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3214494, "pref_name": "PERYLO[3,4-CD:9,10-C'D']DIPYRAN-1,3,8,10-TETRONE", "inchikey": "CLYVDMAATCIVBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H8O6/c25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11/h1-8H", "smiles": "O=c1oc(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)oc5=O"}, {"compound_id": 3211046, "pref_name": "DISODIUM 1-[[4-[[(4-METHYLPHENYL)SULPHONYL]OXY]PHENYL]AZO]-4-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]NAPHTHALENESULPHONATE", "inchikey": "KVOLHNFLLSXCOV-UHFFFAOYSA-L", "inchi": "InChI=1/C35H28N6O11S3.2Na/c1-23-6-17-29(18-7-23)54(47,48)52-28-15-12-26(13-16-28)38-40-35(55(49,50)51)21-20-32(30-4-2-3-5-31(30)35)39-37-25-10-8-24(9-11-25)36-33-19-14-27(41(42)43)22-34(33)53(44,45)46;;/h2-20,22,36H,21H2,1H3,(H,44,45,46)(H,49,50,51);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC3=CCC(N=NC4=CC=C(OS(=O)(=O)C5=CC=C(C=C5)C)C=C4)(C=6C=CC=CC36)S(=O)(=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3454677, "pref_name": "(E)-2-(2-((3-BROMOPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "BVGNCDGIWWZQJK-CAPFRKAQSA-N", "inchi": "InChI=1S/C17H17BrN2O3/c1-19-17(21)16(20-22-2)15-9-4-3-6-12(15)11-23-14-8-5-7-13(18)10-14/h3-10H,11H2,1-2H3,(H,19,21)/b20-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(Br)c2"}, {"compound_id": 3200017, "pref_name": "ZINDOTRINE", "inchikey": "YYHWOTFWBVRTQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N5/c1-9-7-10(15-5-3-2-4-6-15)14-16-8-12-13-11(9)16/h7-8H,2-6H2,1H3", "smiles": "Cc1cc(nn2cnnc12)N3CCCCC3"}, {"compound_id": 3215026, "pref_name": "C.I. SOLVENT YELLOW 114", "inchikey": "FDTLQXNAPKJJAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H", "smiles": "Oc1cc2c(cccc2)nc1C1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3459839, "pref_name": "CIS-4-(4-(METHYLSULFONYL)PHENYL)-1-PENTYL-3-PHENOXYAZETIDIN-2-ONE", "inchikey": "GEPFHSWMJJNRBR-UXHICEINSA-N", "inchi": "InChI=1S/C21H25NO4S/c1-3-4-8-15-22-19(16-11-13-18(14-12-16)27(2,24)25)20(21(22)23)26-17-9-6-5-7-10-17/h5-7,9-14,19-20H,3-4,8,15H2,1-2H3/t19-,20+/m1/s1", "smiles": "CCCCCN1[C@@H]([C@H](Oc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3247976, "pref_name": "1-NAPHTHALENESULFONIC ACID, 8-[(4-METHYLPHENYL)AMINO]-", "inchikey": "FDXOYIGOUGEQBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO3S/c1-12-8-10-14(11-9-12)18-15-6-2-4-13-5-3-7-16(17(13)15)22(19,20)21/h2-11,18H,1H3,(H,19,20,21)", "smiles": "Cc1ccc(Nc2cccc3cccc(c23)S(=O)(=O)O)cc1"}, {"compound_id": 3458344, "pref_name": "4-(3-CARBOXY-1-PHENYLPROPOXY)-3-METHYLBENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "YYGKADLCRYVXGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O6/c1-12-18-15(8-5-9-16(18)26-19(12)20(23)24)25-14(10-11-17(21)22)13-6-3-2-4-7-13/h2-9,14H,10-11H2,1H3,(H,21,22)(H,23,24)", "smiles": "Cc1c(oc2cccc(OC(CCC(=O)O)c3ccccc3)c12)C(=O)O"}, {"compound_id": 3442476, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-ISOPROPOXY-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "JOGNZBYMBUCNPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN4O3/c1-11(2)24-15-6-4-13(21(22)23)16-19(7-8-20(15)16)10-12-3-5-14(17)18-9-12/h3,5,9,11,15H,4,6-8,10H2,1-2H3", "smiles": "CC(C)OC1CCC(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 2127284, "pref_name": "MALIC ACID", "inchikey": "BJEPYKJPYRNKOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)", "smiles": "O=C(O)CC(O)C(=O)O"}, {"compound_id": 3457664, "pref_name": "N-(1,2-DIHYDRO-1,2-DIOXONAPHTHALEN-4-YL)HEXANAMIDE", "inchikey": "RTSJQXNBTAIWCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO3/c1-2-3-4-9-15(19)17-13-10-14(18)16(20)12-8-6-5-7-11(12)13/h5-8,10H,2-4,9H2,1H3,(H,17,19)", "smiles": "CCCCCC(=O)NC1=CC(=O)C(=O)c2ccccc12"}, {"compound_id": 3252795, "pref_name": "TRICHODERMAMIDE A", "inchikey": "ZQOKLOPATOTAEE-OVCSSCHWSA-N", "inchi": "InChI=1S/C20H20N2O9/c1-28-13-5-3-9-7-10(19(26)30-15(9)16(13)29-2)21-18(25)11-8-20(27)14(24)6-4-12(23)17(20)31-22-11/h3-7,12,14,17,23-24,27H,8H2,1-2H3,(H,21,25)/t12-,14-,17+,20+/m1/s1", "smiles": "COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C3=NO[C@H]4[C@@H](C=C[C@H]([C@]4(C3)O)O)O)OC"}, {"compound_id": 3245094, "pref_name": "BENZENESULFONIC ACID, 4-[4-[4-(3-ETHYL-2(3H)-BENZOXAZOLYLIDENE)-2-BUTENYLIDENE]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]-", "inchikey": "ORAPKIMSYPKJRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N3O5S/c1-3-25-20-9-5-6-10-21(20)31-22(25)11-7-4-8-19-16(2)24-26(23(19)27)17-12-14-18(15-13-17)32(28,29)30/h4-15H,3H2,1-2H3,(H,28,29,30)/b7-4+,19-8-,22-11+", "smiles": "CCn1/c(=CC=CC=C/2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)O)C)/oc2ccccc12"}, {"compound_id": 3437219, "pref_name": "ETHYL METHYL 2,6-DIMETHYL-4-(4-OXO-6-PHENYL-4H-PYRAN-2-YL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "XKIPQPFHDQNASZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23NO6/c1-5-29-23(27)20-14(3)24-13(2)19(22(26)28-4)21(20)18-12-16(25)11-17(30-18)15-9-7-6-8-10-15/h6-12,21,24H,5H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1C2=CC(=O)C=C(O2)c3ccccc3)C(=O)OC)C"}, {"compound_id": 3458873, "pref_name": "6-ACETOXY-4'-ACETYL-2'-ACETYLAMIDO-2,2-DIMETHYLSPIROCHROMAN-4,5'-D2-1,3,4 THIADIAZOLINE", "inchikey": "IWIWJVQMDIUNTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O5S/c1-10(22)19-16-20-21(11(2)23)18(27-16)9-17(4,5)26-15-7-6-13(8-14(15)18)25-12(3)24/h6-8H,9H2,1-5H3,(H,19,20,22)", "smiles": "CC(=O)NC1=NN(C(=O)C)C2(CC(C)(C)Oc3ccc(OC(=O)C)cc23)S1"}, {"compound_id": 3446323, "pref_name": "N-(PHENYLCARBAMOTHIOYL)-4-(3-(THIOPHEN-2-YL)-3A,4-DIHYDROINDENO[1,2-C]PYRAZOL-2(3H)-YL)BENZENESULFONAMIDE", "inchikey": "JYCMGFZEHOILAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22N4O2S3/c32-36(33,30-27(34)28-19-8-2-1-3-9-19)21-14-12-20(13-15-21)31-26(24-11-6-16-35-24)23-17-18-7-4-5-10-22(18)25(23)29-31/h1-16,23,26H,17H2,(H2,28,30,34)", "smiles": "O=S(=O)(NC(=S)Nc1ccccc1)c2ccc(cc2)N3N=C4C(Cc5ccccc45)C3c6cccs6"}, {"compound_id": 3246749, "pref_name": "(5R,8S,11R,12S,15S,18S,19S,22R)-15-(4-HYDROXYBENZYL)-5,8-DIISOBUTYL-18-((1E,3E,5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTA-1,3-DIEN-1-YL)-1,12,19-TRIMETHYL-2-METHYLENE-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOSANE-11,22-DICARBOXYLIC ACID", "inchikey": "ANDKUSLFYHFLNO-WVYYMHGOSA-N", "inchi": "InChI=1S/C55H77N7O13/c1-30(2)25-42-51(68)60-43(26-31(3)4)53(70)61-47(55(73)74)35(8)49(66)58-44(28-38-18-20-39(63)21-19-38)52(69)56-40(22-17-32(5)27-33(6)45(75-11)29-37-15-13-12-14-16-37)34(7)48(65)57-41(54(71)72)23-24-46(64)62(10)36(9)50(67)59-42/h12-22,27,30-31,33-35,40-45,47,63H,9,23-26,28-29H2,1-8,10-11H3,(H,56,69)(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,61,70)(H,71,72)(H,73,74)/b22-17+,32-27+/t33-,34-,35-,40-,41+,42+,43-,44-,45-,47+/m0/s1", "smiles": "CO[C@H]([C@H](/C=C(/C=C/[C@H]1[C@@H](C(N[C@H](CCC(N(C(C(N[C@@H](C(N[C@H](C(N[C@@H](C(O)=O)[C@H](C)C(N[C@@H](CC2=CC=C(O)C=C2)C(N1)=O)=O)=O)CC(C)C)=O)CC(C)C)=O)=C)C)=O)C(O)=O)=O)C)C)C)CC3=CC=CC=C3"}, {"compound_id": 2320898, "pref_name": "TG100-115", "inchikey": "UJIAQDJKSXQLIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)", "smiles": "Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1"}, {"compound_id": 3453079, "pref_name": "4-(4-CHLOROPHENOXY)METHYL-2-[2-(2-METHYLPHENOXYMETHYL)PHENYL]-[1,3]-THIAZOLE", "inchikey": "KORQRXQYTUHNRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20ClNO2S/c1-17-6-2-5-9-23(17)28-14-18-7-3-4-8-22(18)24-26-20(16-29-24)15-27-21-12-10-19(25)11-13-21/h2-13,16H,14-15H2,1H3", "smiles": "Cc1ccccc1OCc2ccccc2c3nc(COc4ccc(Cl)cc4)cs3"}, {"compound_id": 3245808, "pref_name": "1H-1,2,3-TRIAZOLO[4,5-D]PYRIMIDINE-5,7(4H,6H)-DIONE", "inchikey": "KVGVQTOQSNJTJI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)", "smiles": "O=C1NC(=O)C=2N=NNC2N1"}, {"compound_id": 3434506, "pref_name": "2BETA-(2-IODOETHOXY)CLOVAN-9ALPHA-OL", "inchikey": "DWWDBBCNFHDCPE-AUOOEQCUSA-N", "inchi": "InChI=1S/C17H29IO2/c1-15(2)10-14(20-9-8-18)17-7-5-13(19)16(3,11-17)6-4-12(15)17/h12-14,19H,4-11H2,1-3H3/t12-,13+,14-,16-,17-/m0/s1", "smiles": "CC1(C)C[C@H](OCCI)[C@]23CC[C@@H](O)[C@@](C)(CC[C@@H]12)C3"}, {"compound_id": 3430739, "pref_name": "1-TERT-BUTYL-7-(2-CARBOXY-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "SAQISICPZYKVIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N5O7/c1-21(2,3)25-8-12(19(28)29)18(27)11-6-16(26(32)33)15(7-14(11)25)23-4-5-24-9-13(20(30)31)22-17(24)10-23/h6-9H,4-5,10H2,1-3H3,(H,28,29)(H,30,31)", "smiles": "CC(C)(C)N1C=C(C(=O)O)C(=O)c2cc(c(cc12)N3CCn4cc(nc4C3)C(=O)O)[N+](=O)[O-]"}, {"compound_id": 3433867, "pref_name": "1-ACETYL-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "LYUNGCCXVPVBGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2/c1-8(2)13-10-6-4-5-7-11(10)14(9(3)15)12(13)16/h4-7H,1H2,2-3H3", "smiles": "CC(=C)N1C(=O)N(C(=O)C)c2ccccc12"}, {"compound_id": 3458483, "pref_name": "2-(3-NITROPHENYL)-3-(((3-(PYRIDIN-4-YL)-1-(P-TOLYL)-1HPYRAZOL-4-YL)METHYLENE)AMINO)-QUINAZOLIN-4(3H)-ONE", "inchikey": "SJKWOEGASYTDPD-KCSSXMTESA-N", "inchi": "InChI=1S/C30H21N7O3/c1-20-9-11-24(12-10-20)35-19-23(28(34-35)21-13-15-31-16-14-21)18-32-36-29(22-5-4-6-25(17-22)37(39)40)33-27-8-3-2-7-26(27)30(36)38/h2-19H,1H3/b32-18+", "smiles": "Cc1ccc(cc1)n2cc(\\C=N\\N3C(=O)c4ccccc4N=C3c5cccc(c5)[N+](=O)[O-])c(n2)c6ccncc6"}, {"compound_id": 3239577, "pref_name": "AG-E-18177", "inchikey": "WSABVXQKFNLRDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl2FN2O2/c15-7-1-4-12(10(16)5-7)19-13(20)9-6-8(17)2-3-11(9)18-14(19)21/h1-6H,(H,18,21)", "smiles": "Fc1ccc2[nH]c(=O)n(-c3ccc(Cl)cc3Cl)c(=O)c2c1"}, {"compound_id": 3195155, "pref_name": "(BICYCLO[2.2.1]HEPT-2-YL)METHYL BENZOATE", "inchikey": "UGGMYHIVEOWQOR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18O2/c16-15(12-4-2-1-3-5-12)17-10-14-9-11-6-7-13(14)8-11/h1-5,11,13-14H,6-10H2", "smiles": "O=C(OCC1CC2CCC1C2)C=3C=CC=CC3"}, {"compound_id": 3448003, "pref_name": "2-CHLORO-N-(2-(5-CHLOROTHIOPHEN-3-YL)ETHYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "WKPSULLQZMSICX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17Cl2NOS/c1-12(2,3)10(14)11(16)15-5-4-8-6-9(13)17-7-8/h6-7,10H,4-5H2,1-3H3,(H,15,16)", "smiles": "CC(C)(C)C(Cl)C(=O)NCCc1csc(Cl)c1"}, {"compound_id": 3193860, "pref_name": "C14 ALCOHOL, 3 EO, 2 PO", "inchikey": "VBQSAXVGPRRPEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-30-23-25(2)32-24-26(3)31-22-21-29-20-19-28-18-16-27/h25-27H,4-24H2,1-3H3", "smiles": "CCCCCCCCCCCCCCOCC(OCC(OCCOCCOCCO)C)C"}, {"compound_id": 3200997, "pref_name": "ISOTRIDECYL PROPIONATE", "inchikey": "DSRUPQSJISPYGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-4-16(17)18-14-12-10-8-6-5-7-9-11-13-15(2)3/h15H,4-14H2,1-3H3", "smiles": "CCC(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3447141, "pref_name": "RS-TRANS-4-CHLORO-N-(4-CHLORO-2-METHOXYBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "JMQMFYVRKSFEFF-VMPITWQZSA-N", "inchi": "InChI=1S/C17H23Cl2NO2/c1-12(2)10-20(17(21)8-5-13(3)18)11-14-6-7-15(19)9-16(14)22-4/h5-9,12-13H,10-11H2,1-4H3/b8-5+", "smiles": "COc1cc(Cl)ccc1CN(CC(C)C)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3254015, "pref_name": "2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-3-YL NICOTINATE", "inchikey": "BZIXWQIWHDSDHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13NO8/c23-12-7-15(26)17-16(8-12)29-19(10-3-4-13(24)14(25)6-10)20(18(17)27)30-21(28)11-2-1-5-22-9-11/h1-9,23-26H", "smiles": "Oc1cc2c(c(O)c1)c(=O)c(OC(=O)c1cnccc1)c(o2)c1cc(O)c(O)cc1"}, {"compound_id": 3435250, "pref_name": "[[(5AS,8AS,9R)-8-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-5A,6,8A,9-TETRAHYDROISOBENZOFURO[6,5-F][1,3]BENZODIOXOL-5-YLIDENE]AMINO]4-BROMOBENZENESULFONATE", "inchikey": "MFMSPEOPXBYZTI-WNAXMLDTSA-N", "inchi": "InChI=1S/C30H29NO10S/c1-5-16-6-8-18(9-7-16)42(33,34)41-31-28-20-13-23-22(39-15-40-23)12-19(20)26(27-21(28)14-38-30(27)32)17-10-24(35-2)29(37-4)25(11-17)36-3/h6-13,21,26-27H,5,14-15H2,1-4H3/b31-28-/t21-,26+,27+/m0/s1", "smiles": "CCc1ccc(cc1)S(=O)(=O)O\\N=C\\2/[C@H]3COC(=O)[C@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25"}, {"compound_id": 3222541, "pref_name": "DISODIUM GALACTARATE", "inchikey": "IDAGXRIGDWCIET-SXKXKJGMSA-L", "inchi": "InChI=1/C6H10O8.2Na/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;;/h1-4,7-10H,(H,11,12)(H,13,14);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O[C@H]([C@H](O)[C@@H](O)C(=O)[O-])[C@H](O)C(=O)[O-]"}, {"compound_id": 3208300, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 5-(ACETYLAMINO)-4-HYDROXY-3-[(2-METHYLPHENYL)AZO]-, DISODIUM SALT", "inchikey": "LGWXIBBJZQOXSO-UHFFFAOYSA-L", "inchi": "InChI=1/C19H17N3O8S2.2Na/c1-10-5-3-4-6-14(10)21-22-18-16(32(28,29)30)8-12-7-13(31(25,26)27)9-15(20-11(2)23)17(12)19(18)24;;/h3-9,24H,1-2H3,(H,20,23)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC=CC3C)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C"}, {"compound_id": 3245506, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-(PHENYLTHIO)-", "inchikey": "LTOKWJHRFGVTLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO2S/c21-15-10-11-16(24-12-6-2-1-3-7-12)18-17(15)19(22)13-8-4-5-9-14(13)20(18)23/h1-11H,21H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Sc2ccccc2)cc1"}, {"compound_id": 3452634, "pref_name": "N'-(1-PHENYLETHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "VGNNBJKANPTPEN-FRKPEAEDSA-N", "inchi": "InChI=1S/C12H9F3N4OS/c1-7(8-5-3-2-4-6-8)16-18-11(20)9-10(12(13,14)15)17-19-21-9/h2-6H,1H3,(H,18,20)/b16-7+", "smiles": "C\\C(=N/NC(=O)c1snnc1C(F)(F)F)\\c2ccccc2"}, {"compound_id": 3257103, "pref_name": "SULISOBENZONE", "inchikey": "CXVGEDCSTKKODG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)", "smiles": "COc1cc(O)c(cc1S(O)(=O)=O)C(=O)c1ccccc1"}, {"compound_id": 3246626, "pref_name": "2-METHYL-N,1-BIS(1-METHYLETHYL)CYCLOPENTANECARBOXAMIDE", "inchikey": "UURITHKBXNEWEF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25NO/c1-9(2)13(8-6-7-11(13)5)12(15)14-10(3)4/h9-11H,6-8H2,1-5H3,(H,14,15)", "smiles": "O=C(NC(C)C)C1(CCCC1C)C(C)C"}, {"compound_id": 3427555, "pref_name": "TETRAMETHYLSCUTELLAREIN", "inchikey": "URSUMOWUGDXZHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3", "smiles": "COc1ccc(cc1)C2=CC(=O)c3c(OC)c(OC)c(OC)cc3O2"}, {"compound_id": 3435910, "pref_name": "RAC-3-(2-CHLOROPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-PHENYL-6-((PHENYLTHIO)METHYL)PYRAN-2-ONE", "inchikey": "KRUUFSOXGAHDLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClO3S2/c25-19-13-7-8-14-21(19)30-22-20(26)15-24(28-23(22)27,17-9-3-1-4-10-17)16-29-18-11-5-2-6-12-18/h1-14,26H,15-16H2", "smiles": "OC1=C(Sc2ccccc2Cl)C(=O)OC(CSc3ccccc3)(C1)c4ccccc4"}, {"compound_id": 3255002, "pref_name": "HYDROGEN BROMIDE", "inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N", "inchi": "InChI=1S/BrH/h1H", "smiles": "Br"}, {"compound_id": 3249006, "pref_name": "10,11-DIHYDRO-5-[3-(METHYLAMINO)PROPYL]-5H-DIBENZO[A,D]CYCLOHEPTEN-5-OL", "inchikey": "VGYXEZXCFKVWAP-UHFFFAOYSA-N", "inchi": "InChI=1/C19H23NO/c1-20-14-6-13-19(21)17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)19/h2-5,7-10,20-21H,6,11-14H2,1H3", "smiles": "OC1(C=2C=CC=CC2CCC=3C=CC=CC31)CCCNC"}, {"compound_id": 3193847, "pref_name": "TETRASODIUM 5,5'-[CARBONYLBIS(IMINO-4,1-PHENYLENEAZO)]BIS[8-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE]", "inchikey": "CRKUGZZYUKCLMC-UHFFFAOYSA-J", "inchi": "InChI=1/C45H32N10O13S4.4Na/c56-45(46-27-1-5-29(6-2-27)48-52-41-21-23-43(39-25-35(71(63,64)65)17-19-37(39)41)54-50-31-9-13-33(14-10-31)69(57,58)59)47-28-3-7-30(8-4-28)49-53-42-22-24-44(40-26-36(72(66,67)68)18-20-38(40)42)55-51-32-11-15-34(16-12-32)70(60,61)62;;;;/h1-26H,(H2,46,47,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C=4C=C(C=CC24)S(=O)(=O)[O-])C=C1)NC5=CC=C(N=NC6=CC=C(N=NC7=CC=C(C=C7)S(=O)(=O)[O-])C=8C=C(C=CC68)S(=O)(=O)[O-])C=C5"}, {"compound_id": 3446847, "pref_name": "ALLYL CINNAMATE", "inchikey": "KCMITHMNVLRGJU-CMDGGOBGSA-N", "inchi": "InChI=1S/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2/b9-8+", "smiles": "C=CCOC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3262189, "pref_name": "EMTRICITABINE", "inchikey": "XQSPYNMVSIKCOC-NTSWFWBYSA-N", "inchi": "InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1", "smiles": "FC=1C(=N/C(=O)N(C=1)[C@H]2O[C@H](SC2)CO)N"}, {"compound_id": 3434037, "pref_name": "METHYL 7-(2-ACETOXYACETYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "VRLUHIKVPCDSDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O5/c1-10(21)25-9-16(22)11-6-7-13-15(8-11)19-14-5-3-4-12(17(14)20-13)18(23)24-2/h3-8H,9H2,1-2H3", "smiles": "COC(=O)c1cccc2nc3cc(ccc3nc12)C(=O)COC(=O)C"}, {"compound_id": 3430317, "pref_name": "[2-(4-METHANESULFONYLPHENYL)-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]-(3-METHYLTHIOPHEN-2-YLMETHYL)AMINE ", "inchikey": "INFDEZHSLNCPHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16F3N3O2S2/c1-11-7-8-27-14(11)10-22-16-9-15(18(19,20)21)23-17(24-16)12-3-5-13(6-4-12)28(2,25)26/h3-9H,10H2,1-2H3,(H,22,23,24)", "smiles": "Cc1ccsc1CNc2cc(nc(n2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F"}, {"compound_id": 3449691, "pref_name": "O,O-DIPROPIONYLSWIETENOLIDE", "inchikey": "GGKYSZSGRIPWOH-WNXXRUNBSA-N", "inchi": "InChI=1S/C33H42O10/c1-8-41-29(37)23(28(36)39-7)25-31(3,4)24(30(38)42-9-2)19-14-18-20(33(25,6)26(19)35)10-12-32(5)21(18)15-22(34)43-27(32)17-11-13-40-16-17/h11,13,16,19-20,23-25,27H,8-10,12,14-15H2,1-7H3/t19-,20-,23+,24-,25-,27-,32+,33+/m0/s1", "smiles": "CCOC(=O)[C@H]([C@H]1C(C)(C)[C@@H]([C@@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O)C(=O)OCC)C(=O)OC"}, {"compound_id": 3454220, "pref_name": "N,N'-(3,3'-(NONANE-1,9-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "MBPRFODQNKJUMW-YUGUBMJKSA-N", "inchi": "InChI=1S/C27H36Cl2N10O4/c28-24-10-8-22(18-30-24)20-36-16-14-34(26(36)32-38(40)41)12-6-4-2-1-3-5-7-13-35-15-17-37(27(35)33-39(42)43)21-23-9-11-25(29)31-19-23/h8-11,18-19H,1-7,12-17,20-21H2/b32-26-,33-27+", "smiles": "[O-][N+](=O)\\N=C/1\\N(CCCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3428557, "pref_name": "(S)-9-BROMO-7-OXO-3B,4,5,6-TETRAHYDRO-7H-2,6A,11B-TRIAZA-BENZO[G]CYCLOPENTA[E]AZULENE-3-CARBOXYLIC ACID ETHYL ESTER ", "inchikey": "NUXNKKUXSDGYTN-ZDUSSCGKSA-N", "inchi": "InChI=1S/C17H16BrN3O3/c1-2-24-17(23)14-15-13-4-3-7-20(13)16(22)11-8-10(18)5-6-12(11)21(15)9-19-14/h5-6,8-9,13H,2-4,7H2,1H3/t13-/m0/s1", "smiles": "CCOC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(Br)ccc24"}, {"compound_id": 3444528, "pref_name": "ETHYL 2-(3-ETHOXY-1-(4-METHOXYPHENYL)-3-OXOPROP-1-EN-2-YLTHIO)-6-METHYL-4-PHENYL-1,4-DIHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "KZCLZTHWXHXZDO-PGMHBOJBSA-N", "inchi": "InChI=1S/C26H28N2O5S/c1-5-32-24(29)21(16-18-12-14-20(31-4)15-13-18)34-26-27-17(3)22(25(30)33-6-2)23(28-26)19-10-8-7-9-11-19/h7-16,23H,5-6H2,1-4H3,(H,27,28)/b21-16-", "smiles": "CCOC(=O)\\C(=C\\c1ccc(OC)cc1)\\SC2=NC(C(=C(C)N2)C(=O)OCC)c3ccccc3"}, {"compound_id": 3227414, "pref_name": "3-ETHYL-4-METHYL-1H-PYRROLE-2,5-DIONE", "inchikey": "CUBICSJJYOPOIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10)", "smiles": "O=C(NC1=O)C(C)=C1CC"}, {"compound_id": 3228323, "pref_name": "1-[4-(DIFLUOROMETHOXY)PHENYL]PROPAN-1-ONE", "inchikey": "NKRQQCHFLGGBJT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10F2O2/c1-2-9(13)7-3-5-8(6-4-7)14-10(11)12/h3-6,10H,2H2,1H3", "smiles": "O=C(C1=CC=C(OC(F)F)C=C1)CC"}, {"compound_id": 3240362, "pref_name": "2-TETRADECYLOCTADECYL 2-ETHYLHEXANOATE", "inchikey": "BWCCPBBONIKWBI-UHFFFAOYSA-N", "inchi": "InChI=1/C40H80O2/c1-5-9-12-14-16-18-20-22-23-25-27-29-31-33-35-38(37-42-40(41)39(8-4)36-11-7-3)34-32-30-28-26-24-21-19-17-15-13-10-6-2/h38-39H,5-37H2,1-4H3", "smiles": "O=C(OCC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)C(CC)CCCC"}, {"compound_id": 3431757, "pref_name": "(E)-2,6-DIFLUORO-N-(4-((ISOPROPOXYIMINO)METHYL)PHENYLCARBAMOYL)BENZAMIDE ", "inchikey": "JCBDJDNDDPJGSS-UFFVCSGVSA-N", "inchi": "InChI=1S/C18H17F2N3O3/c1-11(2)26-21-10-12-6-8-13(9-7-12)22-18(25)23-17(24)16-14(19)4-3-5-15(16)20/h3-11H,1-2H3,(H2,22,23,24,25)/b21-10+", "smiles": "CC(C)O\\N=C\\c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3257749, "pref_name": "BENZYLDIETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]PROPYL]AMMONIUM CHLORIDE", "inchikey": "CCCLZKISYVLFLD-UHFFFAOYSA-M", "inchi": "InChI=1/C18H28NO2.ClH/c1-6-19(7-2,14-17-11-9-8-10-12-17)13-16(5)21-18(20)15(3)4;/h8-12,16H,3,6-7,13-14H2,1-2,4-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OC(C)C[N+](CC=1C=CC=CC1)(CC)CC)C(=C)C"}, {"compound_id": 3229122, "pref_name": "PHOSPHOPANTETHEINE", "inchikey": "JDMUPRLRUUMCTL-VIFPVBQESA-N", "inchi": "InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1", "smiles": "CC(C)(COP(=O)(O)O)[C@@H](O)/C(O)=N/CC/C(O)=N/CCS"}, {"compound_id": 3198155, "pref_name": "2,5-DIBROMO-3-METHYLTHIOPHENE", "inchikey": "IHFXZROPBCBLLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4Br2S/c1-3-2-4(6)8-5(3)7/h2H,1H3", "smiles": "Cc1c(Br)sc(Br)c1"}, {"compound_id": 3244955, "pref_name": "N-(2-HYDROXYETHYL)ICOSANAMIDE", "inchikey": "AUJVQJHODMISJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h24H,2-21H2,1H3,(H,23,25)", "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)NCCO"}, {"compound_id": 2323944, "pref_name": "GEDATOLISIB", "inchikey": "DWZAEMINVBZMHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)", "smiles": "CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1"}, {"compound_id": 3454793, "pref_name": "6-FLUORO-1-ISOPROPYL-1-METHYL-5,7-DINITRO-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "PYUZJTKDPCVTDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17FN2O4/c1-8(2)14(3)6-4-5-9-10(14)7-11(16(18)19)12(15)13(9)17(20)21/h7-8H,4-6H2,1-3H3", "smiles": "CC(C)C1(C)CCCc2c1cc(c(F)c2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3450026, "pref_name": "N-(4,5-DIHYDRO-1-PHENYLPYRAZOL-3-YL)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "AUAWLLHZYMJVSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O2S/c20-12-6-7-13(14(21)10-12)16(22)17-15-8-9-19(18-15)11-4-2-1-3-5-11/h1-7,10,20-21H,8-9H2,(H,17,18,22)", "smiles": "Oc1ccc(C(=S)NC2=NN(CC2)c3ccccc3)c(O)c1"}, {"compound_id": 3217972, "pref_name": "OCTANAL, 2,6-DIMETHYL-", "inchikey": "CBOBADCVMLMQRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-4-9(2)6-5-7-10(3)8-11/h8-10H,4-7H2,1-3H3", "smiles": "CCC(C)CCCC(C)C=O"}, {"compound_id": 3435888, "pref_name": "N,N'-(ETHANE-1,2-DIYL)BIS(2-METHYLBENZENESULFONAMIDE)", "inchikey": "AGPOKHVXXYEXQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O4S2/c1-13-7-3-5-9-15(13)23(19,20)17-11-12-18-24(21,22)16-10-6-4-8-14(16)2/h3-10,17-18H,11-12H2,1-2H3", "smiles": "Cc1ccccc1S(=O)(=O)NCCNS(=O)(=O)c2ccccc2C"}, {"compound_id": 3452425, "pref_name": "4-(2-OXO-2,3-DIHYDRO-[1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-Y1)PHENY1-4-METHYLBENZENESULFONATE", "inchikey": "NSQWTLXLAYJLGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N4O4S/c1-14-6-12-17(13-7-14)31(28,29)30-16-10-8-15(9-11-16)20-23-19-5-3-2-4-18(19)21-24-22(27)25-26(20)21/h2-13H,1H3,(H,25,27)", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)C3=Nc4ccccc4C5=NC(=O)NN35"}, {"compound_id": 3223297, "pref_name": "BENZOIC ACID, 2,3-DIMETHOXY-", "inchikey": "FODBVCSYJKNBLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)", "smiles": "COc1c(OC)c(ccc1)C(=O)O"}, {"compound_id": 3439349, "pref_name": "5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-1-HEXYL-1H-1,2,3-TRIAZOLE", "inchikey": "JFBSWWDYEBNDDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl3N3/c1-2-3-4-5-12-26-20(14-6-8-15(21)9-7-14)19(24-25-26)17-11-10-16(22)13-18(17)23/h6-11,13H,2-5,12H2,1H3", "smiles": "CCCCCCn1nnc(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3"}, {"compound_id": 3450804, "pref_name": "2-(4-ALLYL-2-METHOXY-PHENOXY)-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "MYZOWERVUXXIGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17O4PS/c1-3-6-13-9-10-16(17(11-13)18-2)21-22(23)19-12-14-7-4-5-8-15(14)20-22/h3-5,7-11H,1,6,12H2,2H3", "smiles": "COc1cc(CC=C)ccc1OP2(=S)OCc3ccccc3O2"}, {"compound_id": 3205732, "pref_name": "TETRAPENTYLAMMONIUM IODIDE", "inchikey": "FBLZDUAOBOMSNZ-UHFFFAOYSA-M", "inchi": "InChI=1/C20H44N.HI/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;/h5-20H2,1-4H3;1H/q+1;/p-1", "smiles": "[I-].CCCCC[N+](CCCCC)(CCCCC)CCCCC"}, {"compound_id": 3199771, "pref_name": "2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYL DECANOATE", "inchikey": "HLLBXNKHJCWFFI-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O5/c1-2-3-4-5-6-7-8-9-16(18)21-15-14-20-13-12-19-11-10-17/h17H,2-15H2,1H3", "smiles": "O=C(OCCOCCOCCO)CCCCCCCCC"}, {"compound_id": 3456285, "pref_name": "DIISOTHYMOL PHOSPHOROTHIONATE", "inchikey": "RTAFYSOPOATWCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31O3PS/c1-8-23-26(27,24-21-13-19(15(2)3)11-9-17(21)6)25-22-14-20(16(4)5)12-10-18(22)7/h9-16H,8H2,1-7H3", "smiles": "CCOP(=S)(Oc1cc(ccc1C)C(C)C)Oc2cc(ccc2C)C(C)C"}, {"compound_id": 3440210, "pref_name": "1-METHYL-5-(P-TOLYLOXY)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE O-(2-CHLOROTHIAZOL-5-YL)METHYL OXIME", "inchikey": "NBDHBIPRVVNHCQ-LIMNOBDPSA-N", "inchi": "InChI=1S/C17H14ClF3N4O2S/c1-10-3-5-11(6-4-10)27-15-13(14(17(19,20)21)24-25(15)2)8-23-26-9-12-7-22-16(18)28-12/h3-8H,9H2,1-2H3/b23-8+", "smiles": "Cc1ccc(Oc2c(\\C=N\\OCc3cnc(Cl)s3)c(nn2C)C(F)(F)F)cc1"}, {"compound_id": 3256324, "pref_name": "BRYONIOSIDE E", "inchikey": "XNVPZHUWJCSREL-BUBSINNCSA-N", "smiles": "C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C)C(CC(C(C)(C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O"}, {"compound_id": 3201290, "pref_name": "LINOLEIC ACID, MANGANESE SALT", "inchikey": "BRTQGRZADSZVRX-GRVYQHKQSA-N", "inchi": "InChI=1S/2C18H32O2.Mn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/b2*7-6-,10-9-;", "smiles": "CCCCC/C=CC/C=CCCCCCCCC(=O)O.CCCCC/C=CC/C=CCCCCCCCC(=O)O.[Mn]"}, {"compound_id": 3446942, "pref_name": "3-(BENZYLOXY)-N-ETHYL-1-METHYL-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "BLRDQTMUHCXJRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O2/c1-4-11-20(5-2)17(21)15-12-19(3)18-16(15)22-13-14-9-7-6-8-10-14/h6-10,12H,4-5,11,13H2,1-3H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCc2ccccc2"}, {"compound_id": 3428909, "pref_name": "1-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-1,3,3-TRIMETHYL-UREA ", "inchikey": "NPHMIKMCDGGZBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33N7O2/c1-5-6-9-23-17-16-22(19-34(4)28(37)33(2)3)27(36)35(23)18-20-12-14-21(15-13-20)24-10-7-8-11-25(24)26-29-31-32-30-26/h7-8,10-17H,5-6,9,18-19H2,1-4H3,(H,29,30,31,32)", "smiles": "CCCCC1=CC=C(CN(C)C(=O)N(C)C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3216398, "pref_name": "PHENOL, 2-(1,1-DIMETHYLPROPYL)-", "inchikey": "BGRKGHSKCFAPCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-4-11(2,3)9-7-5-6-8-10(9)12/h5-8,12H,4H2,1-3H3", "smiles": "CCC(C)(C)c1ccccc1O"}, {"compound_id": 3201418, "pref_name": "METHYL 2-METHYL-N-PHENYLALANINATE", "inchikey": "UWSZDTKNLYGFOX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO2/c1-11(2,10(13)14-3)12-9-7-5-4-6-8-9/h4-8,12H,1-3H3", "smiles": "O=C(OC)C(NC=1C=CC=CC1)(C)C"}, {"compound_id": 3222796, "pref_name": "PHYSCIONE", "inchikey": "FFWOKTFYGVYKIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3", "smiles": "Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)OC)C2=O"}, {"compound_id": 3437456, "pref_name": "N'-(1,3-DIPHENYL-1H-PYRAZOL-5-YL)-N,N-DIMETHYLFORMIMIDAMIDE", "inchikey": "FVOQGKNBRPKQDR-XMHGGMMESA-N", "inchi": "InChI=1S/C18H18N4/c1-21(2)14-19-18-13-17(15-9-5-3-6-10-15)20-22(18)16-11-7-4-8-12-16/h3-14H,1-2H3/b19-14+", "smiles": "CN(C)\\C=N\\c1cc(nn1c2ccccc2)c3ccccc3"}, {"compound_id": 3226210, "pref_name": "NICOMORPHINE [INN:BAN:DCF]", "inchikey": "HNDXBGYRMHRUFN-CIVUWBIHSA-N", "inchi": "InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1", "smiles": "CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(=O)c1cccnc1)ccc5OC(=O)c1cccnc1"}, {"compound_id": 3428966, "pref_name": "2,5-DIAMINO-3,6-DI(AZIRIDIN-1-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "DVQQTSYUTWYAIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O2/c11-5-7(13-1-2-13)9(15)6(12)8(10(5)16)14-3-4-14/h1-4,11-12H2", "smiles": "NC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)N"}, {"compound_id": 3198860, "pref_name": "N-(3-AMINO-4-CHLOROPHENYL)ACETAMIDE", "inchikey": "MIIPQGGYCFVDAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)", "smiles": "CC(=O)Nc1cc(N)c(Cl)cc1"}, {"compound_id": 3232185, "pref_name": "1-(3-BROMOPROPYL)-5-FLUORO-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-ONE", "inchikey": "RQBIIDJHFXVJLU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10BrFN2O/c11-4-1-5-14-9-3-2-7(12)6-8(9)13-10(14)15/h2-3,6H,1,4-5H2,(H,13,15)", "smiles": "O=C1NC2=CC(F)=CC=C2N1CCCBr"}, {"compound_id": 3226616, "pref_name": "M-CRESOL, 4-NITROSO-", "inchikey": "XGCZABZDVJOWTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c1-5-4-6(9)2-3-7(5)8-10/h2-4,9H,1H3", "smiles": "Cc1c(ccc(O)c1)N=O"}, {"compound_id": 3453230, "pref_name": "(Z)-2-(4'-NITROPHENYL)-1-(4-HYDROXYPHENYL)ETHENE", "inchikey": "OETQWIHJPIESQB-UPHRSURJSA-N", "inchi": "InChI=1S/C14H11NO3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10,16H/b2-1-", "smiles": "Oc1ccc(\\C=C/c2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3244606, "pref_name": "1,2,3,4,5,6,7,8-OCTAHYDROACRIDINE", "inchikey": "LLCXJIQXTXEQID-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h9H,1-8H2", "smiles": "N=1C2=C(C=C3C1CCCC3)CCCC2"}, {"compound_id": 3442125, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(4-ETHOXYPHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "IUEVROJMFNWJJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrClN4O2/c1-2-25-12-7-5-11(6-8-12)21-17(24)14-10-15(18)22-23(14)16-13(19)4-3-9-20-16/h3-10H,2H2,1H3,(H,21,24)", "smiles": "CCOc1ccc(NC(=O)c2cc(Br)nn2c3ncccc3Cl)cc1"}, {"compound_id": 3449103, "pref_name": "4-FLUORO-N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]-BENZAMIDE", "inchikey": "ZHCKPYQNWPXJOF-QNMIOERPSA-N", "inchi": "InChI=1S/C29H26FNO8/c1-34-22-8-15(9-23(35-2)27(22)36-3)24-17-10-20-21(39-13-38-20)11-18(17)26(19-12-37-29(33)25(19)24)31-28(32)14-4-6-16(30)7-5-14/h4-11,19,24-26H,12-13H2,1-3H3,(H,31,32)/t19-,24+,25-,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4ccc(F)cc4)c5cc6OCOc6cc25"}, {"compound_id": 3438888, "pref_name": "2-(2-PHENYL-2,3-DIHYDROBENZO[B][1,4]THIAZEPIN-4-YL)PHENOL", "inchikey": "IRHQXGDLYPUZSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NOS/c23-19-12-6-4-10-16(19)18-14-21(15-8-2-1-3-9-15)24-20-13-7-5-11-17(20)22-18/h1-13,21,23H,14H2", "smiles": "Oc1ccccc1C2=Nc3ccccc3SC(C2)c4ccccc4"}, {"compound_id": 3225936, "pref_name": "BOMETOLOL", "inchikey": "IXJJPGSXJXQFGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N2O7/c1-16(28)14-33-22-8-7-20(19-5-9-24(30)27-25(19)22)34-15-18(29)13-26-11-10-17-4-6-21(31-2)23(12-17)32-3/h4,6-8,12,18,26,29H,5,9-11,13-15H2,1-3H3,(H,27,30)", "smiles": "COc1ccc(CCNCC(O)COc2ccc(OCC(C)=O)c3NC(=O)CCc23)cc1OC.OC(=O)C(O)=O"}, {"compound_id": 3212726, "pref_name": "1-HYDROXY-4-METHYLIMIDAZOLE 3-OXIDE", "inchikey": "VYNJQZZELSAPLR-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6N2O2/c1-4-2-5(7)3-6(4)8/h2-3,7H,1H3", "smiles": "[O-][N+]1=CN(O)C=C1C"}, {"compound_id": 3453329, "pref_name": "METHYL N-3,5-DICHLOROPHENYL-N'-ETHOXYCARBAMIMIDOTHIOATE", "inchikey": "NVYOZMVUQJZHKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12Cl2N2OS/c1-3-15-14-10(16-2)13-9-5-7(11)4-8(12)6-9/h4-6H,3H2,1-2H3,(H,13,14)", "smiles": "CCO\\N=C(\\Nc1cc(Cl)cc(Cl)c1)/SC"}, {"compound_id": 2127196, "pref_name": "LEVOTOFISOPAM", "inchikey": "RUJBDQSFYCKFAA-OAHLLOKOSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3/t15-/m1/s1", "smiles": "CC[C@@H]1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21"}, {"compound_id": 3223524, "pref_name": "(4-ACETAMIDOPHENACYL)TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "SUZHCGMKGSHQOI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2O2.ClH/c1-10(16)14-12-7-5-11(6-8-12)13(17)9-15(2,3)4;/h5-8H,9H2,1-4H3;1H", "smiles": "[Cl-].O=C(NC1=CC=C(C=C1)C(=O)C[N+](C)(C)C)C"}, {"compound_id": 3208183, "pref_name": "TENOFOVIR", "inchikey": "SGOIRFVFHAKUTI-ZCFIWIBFSA-N", "inchi": "InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1", "smiles": "O=P(O)(O)CO[C@H](C)Cn1c2ncnc(c2nc1)N"}, {"compound_id": 3427794, "pref_name": "1'-[4-CYCLOHEXYL(METHYL)SULFONAMIDO-3-(3,4-DICHLOROPHENYL)-(3S)-BUTYL]SPIRO[2,3-DIHYDROBENZO[B]THIOPHENE-1-OXIDE-3,4'-(HEXAHYDROPYRIDINE)] ", "inchikey": "BEJZBMDINMSNEG-FIPDIQNESA-N", "inchi": "InChI=1S/C29H38Cl2N2O3S2/c1-32(38(35,36)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-37(34)28-10-6-5-9-25(28)29/h5-6,9-12,19,23-24H,2-4,7-8,13-18,20-21H2,1H3/t23-,37?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)C5CCCCC5"}, {"compound_id": 2125137, "pref_name": "REGORAFENIB", "inchikey": "FNHKPVJBJVTLMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)", "smiles": "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1"}, {"compound_id": 3444084, "pref_name": "5-N-DECYL 3-METHYL 2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "ISDHDETWWXDBOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O6/c1-5-6-7-8-9-10-11-12-16-34-26(30)23-19(3)27-18(2)22(25(29)33-4)24(23)20-14-13-15-21(17-20)28(31)32/h13-15,17,24,27H,5-12,16H2,1-4H3", "smiles": "CCCCCCCCCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C"}, {"compound_id": 3439325, "pref_name": "(3-(1H-BENZO[D]IMIDAZOL-2-YL)-5-(4-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "SUNLRPWVCMGOLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N6O3/c29-22(15-9-11-23-12-10-15)27-20(14-5-7-16(8-6-14)28(30)31)13-19(26-27)21-24-17-3-1-2-4-18(17)25-21/h1-12,20H,13H2,(H,24,25)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2CC(=NN2C(=O)c3ccncc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3248662, "pref_name": "2-HYDROXYPHENYLALANINE", "inchikey": "WRFPVMFCRNYQNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)", "smiles": "C1=CC=C(C(=C1)CC(C(=O)O)N)O"}, {"compound_id": 3246616, "pref_name": "[(4-METHYLENECYCLOHEXYL)METHYL] HYDROGEN SUCCINATE", "inchikey": "AGRYPKJDKAJCRL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O4/c1-9-2-4-10(5-3-9)8-16-12(15)7-6-11(13)14/h10H,1-8H2,(H,13,14)", "smiles": "O=C(O)CCC(=O)OCC1CCC(=C)CC1"}, {"compound_id": 3450382, "pref_name": "N-PHENETHYL-3-(PYRIDIN-4-YL)-3-P-TOLYLACRYLAMIDE", "inchikey": "BPDFOHIUOSDKAU-XLNRJJMWSA-N", "inchi": "InChI=1S/C23H22N2O/c1-18-7-9-20(10-8-18)22(21-12-14-24-15-13-21)17-23(26)25-16-11-19-5-3-2-4-6-19/h2-10,12-15,17H,11,16H2,1H3,(H,25,26)/b22-17-", "smiles": "Cc1ccc(cc1)\\C(=C\\C(=O)NCCc2ccccc2)\\c3ccncc3"}, {"compound_id": 3199416, "pref_name": ".BETA.-ALANINE, N-[5-(ACETYLAMINO)-2-METHOXYPHENYL]-N-[2-(ACETYLOXY)ETHYL]-, METHYL ESTER", "inchikey": "NTQZWYMCQHRHSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24N2O6/c1-12(20)18-14-5-6-16(23-3)15(11-14)19(8-7-17(22)24-4)9-10-25-13(2)21/h5-6,11H,7-10H2,1-4H3,(H,18,20)", "smiles": "COC(=O)CCN(CCOC(=O)C)c1cc(NC(=O)C)ccc1OC"}, {"compound_id": 3228851, "pref_name": "(3Z)-3-[(2E)-2-[1-[(E)-5-HYDROXY-5,6-DIMETHYLHEPT-3-EN-2-YL]-7A-METHYL-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENECYCLOHEXAN-1-OL", "inchikey": "HVAVRRBYXYEBNC-MHCIVVCXSA-N", "inchi": "InChI=1S/C28H44O2/c1-19(2)28(6,30)17-15-21(4)25-13-14-26-22(8-7-16-27(25,26)5)10-11-23-18-24(29)12-9-20(23)3/h10-11,15,17,19,21,24-26,29-30H,3,7-9,12-14,16,18H2,1-2,4-6H3/b17-15+,22-10+,23-11-", "smiles": "CC(C)C(C)(/C=C/C(C)C1CCC2/C(=C/C=C3/CC(CCC3=C)O)/CCCC12C)O"}, {"compound_id": 3440451, "pref_name": "(2-CHLORO-4-METHANESULFONYL-PHENYL)-(3-HYDROXY-2,5-DIMETHYL-3H-IMIDAZOL-4-YL)-METHANONE", "inchikey": "DCDHYJOTXOZCJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN2O4S/c1-7-12(16(18)8(2)15-7)13(17)10-5-4-9(6-11(10)14)21(3,19)20/h4-6,18H,1-3H3", "smiles": "Cc1nc(C)n(O)c1C(=O)c2ccc(cc2Cl)S(=O)(=O)C"}, {"compound_id": 3202958, "pref_name": "6BETA-HYDROXY-ANDROSTENEDIONE", "inchikey": "WVAMBAWFDOYFOD-HAMDJXSXSA-N", "inchi": "InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13+,14-,16?,18-,19+/m1/s1", "smiles": "C[C@@]12CCC(=O)C=C2C(C[C@@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12)O"}, {"compound_id": 3436502, "pref_name": "2-[(Z)-1-METHYLPROPYLIDENE]-N,N-DIPROP-2-ENYLHYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "CPDQORHJUYGNJR-BENRWUELSA-N", "inchi": "InChI=1S/C11H19N3S/c1-5-8-14(9-6-2)11(15)13-12-10(4)7-3/h5-6H,1-2,7-9H2,3-4H3,(H,13,15)/b12-10-", "smiles": "CC\\C(=N/NC(=S)N(CC=C)CC=C)\\C"}, {"compound_id": 3224366, "pref_name": "3BETA,5ALPHA,6BETA,17-TETRAHYDROXY-16ALPHA-METHYLPREGNAN-20-ONE 3-ACETATE", "inchikey": "GPUSZBZFXMIRDS-MZVKURBCSA-N", "inchi": "InChI=1S/C24H38O6/c1-13-10-19-17-11-20(27)23(28)12-16(30-15(3)26)6-8-21(23,4)18(17)7-9-22(19,5)24(13,29)14(2)25/h13,16-20,27-29H,6-12H2,1-5H3/t13-,16+,17-,18+,19+,20-,21-,22+,23+,24+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)C)OC(=O)C"}, {"compound_id": 3217193, "pref_name": "5,6,7,8-TETRAHYDRO-6,7-DIMETHYLPTERIDINE", "inchikey": "CALVHBWWYCZXKE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12N4/c1-5-6(2)12-8-7(11-5)3-9-4-10-8/h3-6,11H,1-2H3,(H,9,10,12)", "smiles": "N=1C=NC=2NC(C)C(NC2C1)C"}, {"compound_id": 3214558, "pref_name": "TRIMETHYL BENZENE-1,3,5-TRICARBOXYLATE", "inchikey": "RGCHNYAILFZUPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O6/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3/h4-6H,1-3H3", "smiles": "COC(=O)c1cc(cc(c1)C(=O)OC)C(=O)OC"}, {"compound_id": 3243096, "pref_name": "2,6-DI-TERT-BUTYLNAPHTHALENE", "inchikey": "TZGXZNWUOXLMFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24/c1-17(2,3)15-9-7-14-12-16(18(4,5)6)10-8-13(14)11-15/h7-12H,1-6H3", "smiles": "CC(C)(C)c1cc2ccc(cc2cc1)C(C)(C)C"}, {"compound_id": 3447018, "pref_name": "N,N-DIALLYLPIVALAMIDE", "inchikey": "DUBSFCBNHNWHDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19NO/c1-6-8-12(9-7-2)10(13)11(3,4)5/h6-7H,1-2,8-9H2,3-5H3", "smiles": "CC(C)(C)C(=O)N(CC=C)CC=C"}, {"compound_id": 2126016, "pref_name": "BMS-184476", "inchikey": "UBJAHGAUPNGZFF-XOVTVWCYSA-N", "inchi": "InChI=1S/C49H55NO14S/c1-27-33(62-45(57)38(53)37(30-17-11-8-12-18-30)50-43(55)31-19-13-9-14-20-31)24-49(58)42(63-44(56)32-21-15-10-16-22-32)40-47(6,41(54)39(61-28(2)51)36(27)46(49,4)5)34(60-26-65-7)23-35-48(40,25-59-35)64-29(3)52/h8-22,33-35,37-40,42,53,58H,23-26H2,1-7H3,(H,50,55)/t33-,34-,35+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1", "smiles": "CSCO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C"}, {"compound_id": 3439099, "pref_name": "1-(2,4-DIMETHOXYPHENYL)-2-PHENYL PROP-2-EN-1-ONE", "inchikey": "YQLVYADFKDAJDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O3/c1-12(13-7-5-4-6-8-13)17(18)15-10-9-14(19-2)11-16(15)20-3/h4-11H,1H2,2-3H3", "smiles": "COc1ccc(C(=O)C(=C)c2ccccc2)c(OC)c1"}, {"compound_id": 3238952, "pref_name": "5-VINYL-2-NORBORNENE", "inchikey": "INYHZQLKOKTDAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7-9H,1,5-6H2", "smiles": "C=CC1CC2CC1C=C2"}, {"compound_id": 3199049, "pref_name": "PHOSPHINE OXIDE, (CHLOROMETHYL)DIMETHYL-", "inchikey": "VACOMSNNWGXHSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8ClOP/c1-6(2,5)3-4/h3H2,1-2H3", "smiles": "CP(=O)(C)CCl"}, {"compound_id": 3122996, "pref_name": "PARENT OF BMS-986202", "inchikey": "BBRMAVGRWHNAIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21FN6O3/c1-24-22(31)15-11-25-18(29-21(30)12-6-7-12)8-17(15)28-16-5-3-4-14(19(16)32-2)20-26-9-13(23)10-27-20/h3-5,8-12H,6-7H2,1-2H3,(H,24,31)(H2,25,28,29,30)", "smiles": "CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC"}, {"compound_id": 3453184, "pref_name": "3BETA-HYDROXY-OLEAN-12-EN-28-METHYL ACETOACETATE", "inchikey": "SNSDDSVYIJZZBC-FBXMHRQLSA-N", "inchi": "InChI=1S/C33H52O5/c1-28(2)15-17-33(27(36)38-20-26(35)37-8)18-16-31(6)21(22(33)19-28)9-10-24-30(5)13-12-25(34)29(3,4)23(30)11-14-32(24,31)7/h9,22-25,34H,10-20H2,1-8H3/t22-,23-,24+,25-,30-,31+,32+,33-/m0/s1", "smiles": "COC(=O)COC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2"}, {"compound_id": 3203487, "pref_name": "2,4-PENTANEDIONE", "inchikey": "YRKCREAYFQTBPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3", "smiles": "CC(=O)CC(C)=O"}, {"compound_id": 3450129, "pref_name": "METHYL 3-(4-(2-ETHYLBUTYL)PHENOXY)PROPYL(METHYL)CARBAMATE", "inchikey": "VFUGYIGNTVWBEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO3/c1-5-15(6-2)14-16-8-10-17(11-9-16)22-13-7-12-19(3)18(20)21-4/h8-11,15H,5-7,12-14H2,1-4H3", "smiles": "CCC(CC)Cc1ccc(OCCCN(C)C(=O)OC)cc1"}, {"compound_id": 3209448, "pref_name": "DIALLYL PHENYLPHOSPHONATE", "inchikey": "YSRMRWIQPVDQBV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15O3P/c1-3-10-14-16(13,15-11-4-2)12-8-6-5-7-9-12/h3-9H,1-2,10-11H2", "smiles": "O=P(OCC=C)(OCC=C)C=1C=CC=CC1"}, {"compound_id": 3245262, "pref_name": "METHYL PENTACOSANOATE", "inchikey": "WOPKHAQDUMDJIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-2/h3-25H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC"}, {"compound_id": 3459413, "pref_name": "(5Z)-2-(4-(4-METHOXYPHENYL)THIAZOL-2-YLIMINO)-5-((5-NITROTHIOPHEN-2-YL)METHYLENE)THIAZOLIDIN-4-ONE", "inchikey": "LRAPNYWUPZZJLZ-ZSOIEALJSA-N", "inchi": "InChI=1S/C18H12N4O4S3/c1-26-11-4-2-10(3-5-11)13-9-27-17(19-13)21-18-20-16(23)14(29-18)8-12-6-7-15(28-12)22(24)25/h2-9H,1H3,(H,19,20,21,23)/b14-8-", "smiles": "COc1ccc(cc1)c2csc(\\N=C\\3/NC(=O)\\C(=C\\c4ccc(s4)[N+](=O)[O-])\\S3)n2"}, {"compound_id": 3234849, "pref_name": "TETRAHYDRO-2-HYDROXY-4H-1,3,6,2-DIOXAZABOROCINE", "inchikey": "ZGHXEEFARUMNRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10BNO3/c7-5-8-3-1-6-2-4-9-5/h6-7H,1-4H2", "smiles": "OB1OCCNCCO1"}, {"compound_id": 3250784, "pref_name": "ISOOCTYL HYDROGEN SUCCINATE", "inchikey": "QDHAMQZZWGKACC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14/h10H,3-9H2,1-2H3,(H,13,14)", "smiles": "CC(C)CCCCCOC(=O)CCC(O)=O"}, {"compound_id": 3222028, "pref_name": "PHENYLACETALDEHYDE", "inchikey": "DTUQWGWMVIHBKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2", "smiles": "O=CCc1ccccc1"}, {"compound_id": 3208962, "pref_name": "DIHEXADECYL PEROXODICARBONATE", "inchikey": "QWVBGCWRHHXMRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-33(35)39-40-34(36)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCCCC"}, {"compound_id": 3248477, "pref_name": "DICHLOROPHTHALIC ANHYDRIDE", "inchikey": "GAIPRQZXSYSCRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl2O3/c9-4-2-1-3-5(6(4)10)8(12)13-7(3)11/h1-2H", "smiles": "Clc1c(Cl)c2c(cc1)C(=O)OC2=O"}, {"compound_id": 3251923, "pref_name": "P-MORPHOLINO-A-(TRIFLUOROMETHYL)BENZYL ALCOHOL", "inchikey": "XYMJLTSIWLKJAR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14F3NO2/c13-12(14,15)11(17)9-1-3-10(4-2-9)16-5-7-18-8-6-16/h1-4,11,17H,5-8H2", "smiles": "FC(F)(F)C(O)C1=CC=C(C=C1)N2CCOCC2"}, {"compound_id": 3460508, "pref_name": "2-(4-HYDROXY-3-METHOXY-5-NITROPHENYL)CHROMAN-4-ONE", "inchikey": "WVUFJLLZSIIGLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO6/c1-22-15-7-9(6-11(16(15)19)17(20)21)14-8-12(18)10-4-2-3-5-13(10)23-14/h2-7,14,19H,8H2,1H3", "smiles": "COc1cc(cc(c1O)[N+](=O)[O-])C2CC(=O)c3ccccc3O2"}, {"compound_id": 3229358, "pref_name": "2',4'-DIFLUOROACETANILIDE", "inchikey": "WOHLPEUHFSHZAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7F2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)", "smiles": "CC(=O)Nc1ccc(F)cc1F"}, {"compound_id": 3216685, "pref_name": "2,2-BIS(HYDROXYMETHYL)BUTYL STEARATE", "inchikey": "WZUNUACWCJJERC-UHFFFAOYSA-N", "inchi": "InChI=1/C24H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)28-22-24(4-2,20-25)21-26/h25-26H,3-22H2,1-2H3", "smiles": "O=C(OCC(CO)(CO)CC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3212286, "pref_name": "LAMTIDINE", "inchikey": "NRIGRKAXOLMTSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H3,19,20,21,22)", "smiles": "Cn1nc(N)nc1NCCCOc2cccc(CN3CCCCC3)c2"}, {"compound_id": 3435783, "pref_name": "N'-(4-(3-CHLOROPHENYLAMINO)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "BGHWGTQFLZSWMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClN9O/c21-14-4-3-5-15(12-14)24-18-26-19(25-16-6-1-2-9-23-16)28-20(27-18)30-29-17(31)13-7-10-22-11-8-13/h1-12H,(H,29,31)(H3,23,24,25,26,27,28,30)", "smiles": "Clc1cccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2)c1"}, {"compound_id": 3439986, "pref_name": "4-(4-(ETHYLAMINO)-6-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE", "inchikey": "LQVUXLQPJZMRGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N7O2/c1-3-24-20-26-21(25-15-10-8-14(13-23)9-11-15)28-22(27-20)31-18-12-19(30)29(2)17-7-5-4-6-16(17)18/h4-12H,3H2,1-2H3,(H2,24,25,26,27,28)", "smiles": "CCNc1nc(Nc2ccc(cc2)C#N)nc(OC3=CC(=O)N(C)c4ccccc34)n1"}, {"compound_id": 3427826, "pref_name": "3-(2-METHYL-PIPERIDIN-1-YL)-N-{7-[3-(2-METHYL-PIPERIDIN-1-YL)-PROPIONYLAMINO]-9-OXO-9H-FLUOREN-2-YL}-PROPIONAMIDE ", "inchikey": "WLRLTOOAYKMFCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40N4O3/c1-21-7-3-5-15-34(21)17-13-29(36)32-23-9-11-25-26-12-10-24(20-28(26)31(38)27(25)19-23)33-30(37)14-18-35-16-6-4-8-22(35)2/h9-12,19-22H,3-8,13-18H2,1-2H3,(H,32,36)(H,33,37)", "smiles": "CC1CCCCN1CCC(=O)Nc2ccc3c(c2)C(=O)c4cc(NC(=O)CCN5CCCCC5C)ccc34"}, {"compound_id": 3448221, "pref_name": "2,2-DICHLORO-N-(1-(4-CHLOROPHENYL)PROPYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "UHFUKYDZWOAKDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20Cl3NO/c1-4-13(11-6-8-12(17)9-7-11)20-14(21)15(5-2)10(3)16(15,18)19/h6-10,13H,4-5H2,1-3H3,(H,20,21)", "smiles": "CCC(NC(=O)C1(CC)C(C)C1(Cl)Cl)c2ccc(Cl)cc2"}, {"compound_id": 3434491, "pref_name": "O,O'-DIETHYLPHENYL[3-((R)-1-CYCLOHEXYLETHYL)THIOUREIDO]METHYLPHOSPHONATE", "inchikey": "BLADAJQBXMYKDO-VTBWFHPJSA-N", "inchi": "InChI=1S/C20H33N2O3PS/c1-4-24-26(23,25-5-2)19(18-14-10-7-11-15-18)22-20(27)21-16(3)17-12-8-6-9-13-17/h7,10-11,14-17,19H,4-6,8-9,12-13H2,1-3H3,(H2,21,22,27)/t16-,19?/m1/s1", "smiles": "CCOP(=O)(OCC)C(NC(=S)N[C@H](C)C1CCCCC1)c2ccccc2"}, {"compound_id": 3453920, "pref_name": "METHYL 2-(3-((3,5-DICHLOROPHENOXY)METHYL)PHENYL)-2-METHOXYACETATE", "inchikey": "JOJZQAMZWRQXOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2O4/c1-21-16(17(20)22-2)12-5-3-4-11(6-12)10-23-15-8-13(18)7-14(19)9-15/h3-9,16H,10H2,1-2H3", "smiles": "COC(C(=O)OC)c1cccc(COc2cc(Cl)cc(Cl)c2)c1"}, {"compound_id": 3241814, "pref_name": "BIS[2-[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]ETHYL] 3,3'-THIOBISPROPIONATE", "inchikey": "BLJQWZOMWAIKOE-UHFFFAOYSA-N", "inchi": "InChI=1/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-17-43-31(39)15-19-45-20-16-32(40)44-18-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3", "smiles": "O=C(OCCC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C)CCSCCC(=O)OCCC=2C=C(C(O)=C(C2)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3195391, "pref_name": "METHIOBENCARB", "inchikey": "BUHNESFUCHPWED-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2S/c1-4-14(5-2)13(15)17-10-11-6-8-12(16-3)9-7-11/h6-9H,4-5,10H2,1-3H3", "smiles": "CCN(CC)C(=O)SCc1ccc(OC)cc1"}, {"compound_id": 3445748, "pref_name": "ETHYL 3-(1-BUTYL-3-(2-CHLOROPHENYL)THIOUREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "GNESTJVSFQYGOA-UAHLEYORSA-N", "inchi": "InChI=1S/C24H35ClN2O6S/c1-6-8-13-27(23(34)26-16-12-10-9-11-15(16)25)17(14-18(28)30-7-2)19-20(29-5)21-22(31-19)33-24(3,4)32-21/h9-12,17,19-22H,6-8,13-14H2,1-5H3,(H,26,34)/t17?,19-,20+,21-,22-/m1/s1", "smiles": "CCCCN(C(CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)C(=S)Nc3ccccc3Cl"}, {"compound_id": 3434752, "pref_name": "[2-(2,2-DIMETHYL-2H-CHROMEN-6-YL)ETHYL]METHYLAMINE HYDROCHLORIDE ", "inchikey": "YVJKHARRKAGIBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO.ClH/c1-14(2)8-6-12-10-11(7-9-15-3)4-5-13(12)16-14;/h4-6,8,10,15H,7,9H2,1-3H3;1H", "smiles": "Cl.CNCCc1ccc2OC(C)(C)C=Cc2c1"}, {"compound_id": 3193157, "pref_name": "1-(2,2-DIETHOXYETHOXY)BUTANE", "inchikey": "YSBXHBNOIYKJKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O3/c1-4-7-8-11-9-10(12-5-2)13-6-3/h10H,4-9H2,1-3H3", "smiles": "CCCCOCC(OCC)OCC"}, {"compound_id": 3207399, "pref_name": "DAT 582", "inchikey": "BDHAPQXDDJQQBI-JPKZNVRTSA-N", "inchi": "InChI=1S/C22H27N5O.2ClH/c1-16-6-5-7-17(12-16)13-27-11-10-26(2)14-18(15-27)23-22(28)21-19-8-3-4-9-20(19)24-25-21;;/h3-9,12,18H,10-11,13-15H2,1-2H3,(H,23,28)(H,24,25);2*1H/t18-;;/m1../s1", "smiles": "Cl.Cl.CN1CCN(CC2=CC=CC(C)=C2)C[C@@H](C1)NC(=O)C1=NNC2=CC=CC=C12"}, {"compound_id": 3193500, "pref_name": "2,3-DIMETHYL-2-ISOPROPYLBUTYRYL CHLORIDE", "inchikey": "WMEBPQLEDFWBRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17ClO/c1-6(2)9(5,7(3)4)8(10)11/h6-7H,1-5H3", "smiles": "CC(C)C(C)(C(C)C)C(=O)Cl"}, {"compound_id": 3248969, "pref_name": "SODIUM 4-(PERFLUORO-2-(BUTAN-2-YL)-3-ETHYL-3-METHYLPENT-1-EN-1-YLOXY)BENZENESULFONATE", "inchikey": "VFPWQVQGSDBHJW-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H5F23O4S/c19-8(45-5-1-3-6(4-2-5)46(42,43)44)7(10(20,15(30,31)32)13(25,26)18(39,40)41)9(14(27,28)29,11(21,22)16(33,34)35)12(23,24)17(36,37)38/h1-4H,(H,42,43,44)/b8-7+", "smiles": "[Na+].[O-]S(=O)(=O)C1=CC=C(OC(F)=C(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3442630, "pref_name": "5-(4-(3-(4-(3,4-DICHLOROPHENOXY)-2-PROPYLPHENOXY)PROPOXY)PHENYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "YWQSEOGSFSYRKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25Cl2NO5S/c1-2-4-18-15-20(35-21-9-11-22(28)23(29)16-21)10-12-24(18)34-14-3-13-33-19-7-5-17(6-8-19)25-26(31)30-27(32)36-25/h5-12,15-16,25H,2-4,13-14H2,1H3,(H,30,31,32)", "smiles": "CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 3194965, "pref_name": "2-CHLORO-6-METHYLPYRIDIN-3-OL", "inchikey": "LCVJZBIGDFXRLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO/c1-4-2-3-5(9)6(7)8-4/h2-3,9H,1H3", "smiles": "Cc1ccc(O)c(Cl)n1"}, {"compound_id": 3214422, "pref_name": "MALONONITRILE, BENZYLIDENE-", "inchikey": "WAVNYPVYNSIHNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H", "smiles": "N#CC(=Cc1ccccc1)C#N"}, {"compound_id": 3250587, "pref_name": "BENZOIC ACID, 2-(METHYLAMINO)-, 2-METHYLPROPYL ESTER", "inchikey": "WKYZGTHZBSYUFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-9(2)8-15-12(14)10-6-4-5-7-11(10)13-3/h4-7,9,13H,8H2,1-3H3", "smiles": "CNc1ccccc1C(=O)OCC(C)C"}, {"compound_id": 3251993, "pref_name": "2-NITROMETHYLENE-PIPERIDINE", "inchikey": "SKKTZJVNTSSCLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O2/c9-8(10)5-6-3-1-2-4-7-6/h5,7H,1-4H2", "smiles": "[O-][N+](=O)C=C1CCCCN1"}, {"compound_id": 3429772, "pref_name": "POMIFERIN", "inchikey": "GHCZYXUOYFOXIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3", "smiles": "CC(=CCc1c(O)c2C(=O)C(=COc2c3C=CC(C)(C)Oc13)c4ccc(O)c(O)c4)C"}, {"compound_id": 3236928, "pref_name": "LICOSTINEL", "inchikey": "CHFSOFHQIZKQCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3Cl2N3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)", "smiles": "[O-][N+](=O)c1c(Cl)c(Cl)cc2NC(=O)C(=O)Nc12"}, {"compound_id": 3459006, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-((2R,3S)-2-MERCAPTO-3-METHOXYBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "HAGLIWSXXXJOAR-QNGGVGCWSA-N", "inchi": "InChI=1S/C26H32N2O5S/c1-17(33-2)22(34)23(29)28-26(14-6-7-15-26)25(32)27-21(24(30)31)16-18-10-12-20(13-11-18)19-8-4-3-5-9-19/h3-5,8-13,17,21-22,34H,6-7,14-16H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t17-,21?,22+/m0/s1", "smiles": "CO[C@@H](C)[C@@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 2124392, "pref_name": "IVABRADINE", "inchikey": "ACRHBAYQBXXRTO-OAQYLSRUSA-N", "inchi": "InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1", "smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2"}, {"compound_id": 3194469, "pref_name": "2-ETHOXYCYCLOHEXAN-1-OL", "inchikey": "PKOQGLKMAXRWPD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-2-10-8-6-4-3-5-7(8)9/h7-9H,2-6H2,1H3", "smiles": "OC1CCCCC1OCC"}, {"compound_id": 3253441, "pref_name": "THIAZOLE, 4,5-DIHYDRO-2-(2-METHYLPROPYL)-", "inchikey": "SMSJMGHWVFDVCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NS/c1-6(2)5-7-8-3-4-9-7/h6H,3-5H2,1-2H3", "smiles": "CC(C)CC1=NCCS1"}, {"compound_id": 3227965, "pref_name": "BISBENDAZOLE", "inchikey": "HYMMMXNCSPCFPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N6S4/c1-17(25-31-21-9-5-7-11-23(21)33(25)3)37-27(35)29-19-13-15-20(16-14-19)30-28(36)38-18(2)26-32-22-10-6-8-12-24(22)34(26)4/h5-18H,1-4H3,(H,29,35)(H,30,36)", "smiles": "CC(SC(=S)Nc1ccc(NC(=S)SC(C)c2nc3ccccc3n2C)cc1)c4nc5ccccc5n4C"}, {"compound_id": 3218798, "pref_name": "MURAMIC ACID", "inchikey": "MSFSPUZXLOGKHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)", "smiles": "O=C(O)C(OC1C(O)C(OC(O)C1N)CO)C"}, {"compound_id": 3446989, "pref_name": "N-(ISOQUINOLIN-5-YL)-5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "FUAFTGCVLBETOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N6O2S/c1-10-8-11(2)22-15(18-10)19-16(20-22)25(23,24)21-14-5-3-4-12-9-17-7-6-13(12)14/h3-9,21H,1-2H3", "smiles": "Cc1cc(C)n2nc(nc2n1)S(=O)(=O)Nc3cccc4cnccc34"}, {"compound_id": 3226283, "pref_name": "BENZENAMINE, 2,5-DIETHOXY-N,N-DIETHYL-4-NITRO-", "inchikey": "WQOIVYJIJVSNFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O4/c1-5-15(6-2)11-9-14(20-8-4)12(16(17)18)10-13(11)19-7-3/h9-10H,5-8H2,1-4H3", "smiles": "CCOc1cc(c(OCC)cc1N(CC)CC)[N+](=O)[O-]"}, {"compound_id": 3245708, "pref_name": "FUZILINE", "inchikey": "FPECZWKKKKZPPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3", "smiles": "[H][C@]1(O)C2([H])C[C@]3([H])[C@@]1([H])[C@@](O)(C1([H])C([H])(OC)[C@@]4([H])C33C1([H])N(CC)C[C@]4(COC)CCC3([H])O)[C@@]([H])(O)[C@]2([H])OC"}, {"compound_id": 2321859, "pref_name": "MELEVODOPA", "inchikey": "XBBDACCLCFWBSI-ZETCQYMHSA-N", "inchi": "InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1", "smiles": "COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1"}, {"compound_id": 3260434, "pref_name": "L-TERT-LEUCINE", "inchikey": "NPDBDJFLKKQMCM-SCSAIBSYSA-N", "smiles": "CC(C)(C)[C@@H](C(=O)O)N"}, {"compound_id": 3258387, "pref_name": "2-ETHYL-2-PHENYLBUTYRIC ACID", "inchikey": "PYXQBGGQMBEYLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-3-12(4-2,11(13)14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,13,14)", "smiles": "CCC(CC)(C(O)=O)c1ccccc1"}, {"compound_id": 3450000, "pref_name": "1-(ETHOXYMETHOXY)-4-MESITYL-2,2-DIMETHYL-5-OXO-2,5-DIHYDRO-1H-PYRROL-3-YL 3,3-DIMETHYLBUTANOATE", "inchikey": "OCCQSEVFHHGFBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35NO5/c1-10-28-14-29-25-22(27)20(19-16(3)11-15(2)12-17(19)4)21(24(25,8)9)30-18(26)13-23(5,6)7/h11-12H,10,13-14H2,1-9H3", "smiles": "CCOCON1C(=O)C(=C(OC(=O)CC(C)(C)C)C1(C)C)c2c(C)cc(C)cc2C"}, {"compound_id": 3202842, "pref_name": "(E)-5-CHLOROPENT-2-ENE", "inchikey": "QTRJVMJEBVLXOK-NSCUHMNNSA-N", "inchi": "InChI=1/C5H9Cl/c1-2-3-4-5-6/h2-3H,4-5H2,1H3", "smiles": "ClCCC=CC"}, {"compound_id": 3205784, "pref_name": "3-BENZYL-1-DODECYL-2-METHYL-1H-IMIDAZOLIUM CHLORIDE", "inchikey": "QGDOHWWGCVCWLK-UHFFFAOYSA-N", "inchi": "InChI=1/C23H38N2.ClH/c1-3-4-5-6-7-8-9-10-11-15-18-24-19-20-25(22(24)2)21-23-16-13-12-14-17-23;/h12-14,16-17,19-20,22H,3-11,15,18,21H2,1-2H3;1H", "smiles": "[Cl-].C=1C=CC(=CC1)CN2C=C[NH+](CCCCCCCCCCCC)C2C"}, {"compound_id": 3204772, "pref_name": "6-HYDROXUBUFURALOL", "inchikey": "JSCCUEPMAIGYSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO3/c1-5-11-12(18)7-6-10-8-14(20-15(10)11)13(19)9-17-16(2,3)4/h6-8,13,17-19H,5,9H2,1-4H3", "smiles": "CCc1c(ccc2cc(C(CNC(C)(C)C)O)oc12)O"}, {"compound_id": 3431146, "pref_name": "N-(5-METHYLISOXAZOL-3-YL)-4-(3-OTOLYLTHIOUREIDO) BENZENESULFONAMIDE ", "inchikey": "GXZWQEFIAGYAPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O3S2/c1-12-5-3-4-6-16(12)20-18(26)19-14-7-9-15(10-8-14)27(23,24)22-17-11-13(2)25-21-17/h3-11H,1-2H3,(H,21,22)(H2,19,20,26)", "smiles": "Cc1onc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3C)cc2)c1"}, {"compound_id": 3201921, "pref_name": "3,4',5-TRICHLOROBIPHENYL", "inchikey": "SYSBNFJJSJLZMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-7H", "smiles": "Clc1ccc(cc1)-c1cc(Cl)cc(Cl)c1"}, {"compound_id": 3197934, "pref_name": "4-(3-OXOBUTYL)PHENYL BUTYRATE", "inchikey": "HFHMAFJEDGPVNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O3/c1-3-4-14(16)17-13-9-7-12(8-10-13)6-5-11(2)15/h7-10H,3-6H2,1-2H3", "smiles": "CCCC(=O)Oc1ccc(CCC(=O)C)cc1"}, {"compound_id": 3253970, "pref_name": "3-HYDROXYSULFANILAMIDE", "inchikey": "YIGBNEDFDIDTJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)9)12(8,10)11/h1-3,9H,7H2,(H2,8,10,11)", "smiles": "Nc1ccc(cc1O)S(=O)(=O)N"}, {"compound_id": 3440918, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-METHYLIMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "QDUFZQAVFCKSPU-JLHYYAGUSA-N", "inchi": "InChI=1S/C10H12ClN5O2/c1-14-4-5-15(10(14)13-16(17)18)7-8-2-3-9(11)12-6-8/h2-3,6H,4-5,7H2,1H3/b13-10+", "smiles": "CN1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-]"}, {"compound_id": 3258448, "pref_name": "SODIUM 2-HYDROXY-3-[(2-HYDROXY-1-DIBENZOFURYL)AZO]-5-NITROBENZENESULPHONATE", "inchikey": "ZEBBEQBBPDCYIM-FMQUCBEESA-N", "inchi": "InChI=1S/C18H11N3O8S/c22-12-5-6-14-16(10-3-1-2-4-13(10)29-14)17(12)20-19-11-7-9(21(24)25)8-15(18(11)23)30(26,27)28/h1-8,17,23H,(H,26,27,28)/b20-19+", "smiles": "[Na+].Oc1c(NN=C2/C(=O)C=Cc3oc4ccccc4c23)cc(cc1[S]([O-])(=O)=O)[N+]([O-])=O"}, {"compound_id": 3256137, "pref_name": "IMIDACLOPRID-DIHYDROXY-GUANIDIN", "inchikey": "XJTJSWWUXGMGMW-YUMQZZPRSA-N", "inchi": "InChI=1S/C9H11ClN4O2/c10-6-2-1-5(3-12-6)4-14-8(16)7(15)13-9(14)11/h1-3,7-8,15-16H,4H2,(H2,11,13)", "smiles": "OC1NC(=N)N(Cc2ccc(Cl)nc2)C1O"}, {"compound_id": 3236913, "pref_name": "4-CHLOROBENZAL CHLORIDE", "inchikey": "VWHNJDGWDOQJRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,7H", "smiles": "ClC(Cl)c1ccc(Cl)cc1"}, {"compound_id": 3203307, "pref_name": "ETHYL 2-ACETYL-3-OXOOCTANOATE", "inchikey": "IMBGUKJEVQHNPC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O4/c1-4-6-7-8-10(14)11(9(3)13)12(15)16-5-2/h11H,4-8H2,1-3H3", "smiles": "O=C(OCC)C(C(=O)C)C(=O)CCCCC"}, {"compound_id": 3197049, "pref_name": "2'-(P-TOSYL)(3,4,5-TRIMETHOXYBENZO)HYDRAZIDE", "inchikey": "ACDYWAIEHULRGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O6S/c1-11-5-7-13(8-6-11)26(21,22)19-18-17(20)12-9-14(23-2)16(25-4)15(10-12)24-3/h5-10,19H,1-4H3,(H,18,20)", "smiles": "COc1cc(cc(OC)c1OC)C(=O)NNS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3444626, "pref_name": "2,2'-(9,9'-(1,3-PHENYLENE)BIS(1,8-DIOXO-1,2,3,4,5,6,7,8-OCTAHYDROACRIDINE-10,9(9H)-DIYL))DIBENZONITRILE", "inchikey": "IMVQZDNYMXGVFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H38N4O4/c47-25-29-10-1-3-14-31(29)49-33-16-6-20-37(51)43(33)41(44-34(49)17-7-21-38(44)52)27-12-5-13-28(24-27)42-45-35(18-8-22-39(45)53)50(32-15-4-2-11-30(32)26-48)36-19-9-23-40(54)46(36)42/h1-5,10-15,24,41-42H,6-9,16-23H2", "smiles": "O=C1CCCC2=C1C(C3=C(CCCC3=O)N2c4ccccc4C#N)c5cccc(c5)C6C7=C(CCCC7=O)N(C8=C6C(=O)CCC8)c9ccccc9C#N"}, {"compound_id": 3444039, "pref_name": "1-CYCLOPROPYL-6-FLUORO-8-METHOXY-7-(3-METHYL-4-OCTANOYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID SESQUIHYDRATE", "inchikey": "UCSYHDJDJBEKEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36FN3O5.H2O/c1-4-5-6-7-8-9-22(32)30-13-12-29(15-17(30)2)24-21(28)14-19-23(26(24)36-3)31(18-10-11-18)16-20(25(19)33)27(34)35;/h14,16-18H,4-13,15H2,1-3H3,(H,34,35);1H2", "smiles": "O.CCCCCCCC(=O)N1CCN(CC1C)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(=O)O"}, {"compound_id": 3206102, "pref_name": "2-CYCLOPENTEN-1-ONE, 3-ETHYL-2-HYDROXY-4-METHYL-", "inchikey": "RSVAFMGHIDKYKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3", "smiles": "CCC1=C(O)C(=O)CC1C"}, {"compound_id": 3216346, "pref_name": "2,4-DINITROTOLUENE", "inchikey": "RMBFBMJGBANMMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3", "smiles": "Cc1ccc(cc1N(=O)=O)N(=O)=O"}, {"compound_id": 3197964, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-OCTADECAOXAHEXAHEXACONTAN-1-OL", "inchikey": "HDDNXNUAMWOCAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H98O19/c1-2-3-4-5-6-7-8-9-10-11-13-50-15-17-52-19-21-54-23-25-56-27-29-58-31-33-60-35-37-62-39-41-64-43-45-66-47-48-67-46-44-65-42-40-63-38-36-61-34-32-59-30-28-57-26-24-55-22-20-53-18-16-51-14-12-49/h49H,2-48H2,1H3", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3230730, "pref_name": "PHOSPHORIC ACID, CALCIUM SALT (1:1)", "inchikey": "FUFJGUQYACFECW-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2", "smiles": "[Ca++].OP([O-])([O-])=O"}, {"compound_id": 3445706, "pref_name": "N'-((2-HYDROXYNAPHTHALEN-1-YL)METHYLENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "YXAGJOCCEUCJMQ-ZVHZXABRSA-N", "inchi": "InChI=1S/C23H18N2O3/c26-21-13-12-17-7-1-3-9-18(17)20(21)14-24-25-23(27)15-28-22-11-5-8-16-6-2-4-10-19(16)22/h1-14,26H,15H2,(H,25,27)/b24-14+", "smiles": "Oc1ccc2ccccc2c1\\C=N\\NC(=O)COc3cccc4ccccc34"}, {"compound_id": 3194801, "pref_name": "STA-2DC", "inchikey": "DJKOSZSOIYIRRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O7S/c15-13(16)5-8-1-2-9(6-14(17)18)12-7-10(22(19,20)21)3-4-11(8)12/h3-4,7-9H,1-2,5-6H2,(H,15,16)(H,17,18)(H,19,20,21)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CC(=O)O)CC(=O)O"}, {"compound_id": 3449991, "pref_name": "2-(3,7-DIMETHYLOCTA-2,6-DIENYL)-5,6-DIMETHOXY-3-METHYLBENZENE-1,4-DIOL", "inchikey": "RNUCUWWMTTWKAH-JLHYYAGUSA-N", "inchi": "InChI=1S/C19H28O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10,20-21H,7,9,11H2,1-6H3/b13-10+", "smiles": "COc1c(O)c(C)c(C\\C=C(/C)\\CCC=C(C)C)c(O)c1OC"}, {"compound_id": 3449973, "pref_name": "5-CHLORO-3-FLUORO-2-{4-[(R)-1-(5-ETHOXYCARBONYLTHIO-1,3,4-OXADIAZOL-2-YL)ETHOXY]PHENOXY}PYRIDINE", "inchikey": "RSMHACRRTQHVNO-SNVBAGLBSA-N", "inchi": "InChI=1S/C18H15ClFN3O5S/c1-3-25-18(24)29-17-23-22-15(28-17)10(2)26-12-4-6-13(7-5-12)27-16-14(20)8-11(19)9-21-16/h4-10H,3H2,1-2H3/t10-/m1/s1", "smiles": "CCOC(=O)Sc1oc(nn1)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2"}, {"compound_id": 3241351, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(2,3-DICHLOROPHENYL)AZO]-3-HYDROXY-N-[5-[[[3-HYDROXY-4-[(2-METHOXY-4-NITROPHENYL)AZO]-2-NAPHTHALENYL]CARBONYL]AMINO]-1-NAPHTHALENYL]-", "inchikey": "FJOVXJODQXFEAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H29Cl2N7O7/c1-61-38-23-26(54(59)60)19-20-36(38)50-52-40-27-11-4-2-9-24(27)21-31(42(40)55)44(57)48-34-16-6-14-30-29(34)13-7-17-35(30)49-45(58)32-22-25-10-3-5-12-28(25)41(43(32)56)53-51-37-18-8-15-33(46)39(37)47/h2-23,50-51H,1H3,(H,48,57)(H,49,58)/b52-40+,53-41+", "smiles": "COc1c(N/N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc2cccc3c2cccc3NC(=O)C2=Cc3ccccc3/C(=NNc3c(Cl)c(Cl)ccc3)/C2=O)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3440067, "pref_name": "2-(4-BROMOPHENYLAMINO)-N'-(4-NITROBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "NNQYWYDZCLBNFR-GIJQJNRQSA-N", "inchi": "InChI=1S/C15H13BrN4O3/c16-12-3-5-13(6-4-12)17-10-15(21)19-18-9-11-1-7-14(8-2-11)20(22)23/h1-9,17H,10H2,(H,19,21)/b18-9+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\NC(=O)CNc2ccc(Br)cc2)cc1"}, {"compound_id": 2324865, "pref_name": "BERSACAPAVIR", "inchikey": "SBVBIDUKSBJYEF-VIFPVBQESA-N", "inchi": "InChI=1S/C16H14F4N4O3S/c1-9(16(18,19)20)23-28(26,27)12-6-14(24(2)8-12)15(25)22-11-3-4-13(17)10(5-11)7-21/h3-6,8-9,23H,1-2H3,(H,22,25)/t9-/m0/s1", "smiles": "C[C@H](NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1)C(F)(F)F"}, {"compound_id": 3436305, "pref_name": "2-({1-[4-(AMINOSULFONYL)PHENYL]-3-(4-CHLOROPHENYL)-1HPYRAZOL-4-YL}METHYLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "WLMINUVHPMUXEZ-ZVBGSRNCSA-N", "inchi": "InChI=1S/C17H15ClN6O2S2/c18-13-3-1-11(2-4-13)16-12(9-21-22-17(19)27)10-24(23-16)14-5-7-15(8-6-14)28(20,25)26/h1-10H,(H3,19,22,27)(H2,20,25,26)/b21-9+", "smiles": "NC(=S)N\\N=C\\c1cn(nc1c2ccc(Cl)cc2)c3ccc(cc3)S(=O)(=O)N"}, {"compound_id": 3452121, "pref_name": "1-{[1-BENZYL-3-(4-METHYLPHENYL)-1H-PYRAZOL-5-YL]-CARBONYL}-4-(4-TERT-BUTYLBENZYL)PIPERAZINE", "inchikey": "DPFGLMCVGYCWRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H36N4O/c1-24(2)28-15-11-27(12-16-28)22-34-17-19-35(20-18-34)32(37)31-21-30(29-13-9-25(3)10-14-29)33-36(31)23-26-7-5-4-6-8-26/h4-16,21,24H,17-20,22-23H2,1-3H3", "smiles": "CC(C)c1ccc(CN2CCN(CC2)C(=O)c3cc(nn3Cc4ccccc4)c5ccc(C)cc5)cc1"}, {"compound_id": 3456996, "pref_name": "(DIMETHOXYPHOSPHORYL)(THIOPHEN-2-YL)METHYL 2-(2-FLUOROPHENOXY)ACETATE", "inchikey": "OLVIIMWWLYPCDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16FO6PS/c1-19-23(18,20-2)15(13-8-5-9-24-13)22-14(17)10-21-12-7-4-3-6-11(12)16/h3-9,15H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccccc1F)c2cccs2"}, {"compound_id": 3450936, "pref_name": "5-(1-DECYL-1,2,5,6-TETRAHYDROPYRIDIN-3-YL)-3-METHYL-1,2,4-THIADIAZOLE", "inchikey": "YHDPDYGUORLMTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31N3S/c1-3-4-5-6-7-8-9-10-13-21-14-11-12-17(15-21)18-19-16(2)20-22-18/h12H,3-11,13-15H2,1-2H3", "smiles": "CCCCCCCCCCN1CCC=C(C1)c2nc(C)ns2"}, {"compound_id": 3253508, "pref_name": "HEXADECENYL DIHYDROGEN PHOSPHATE", "inchikey": "BDRBWWXJFWOLSI-UHFFFAOYSA-N", "inchi": "InChI=1/C16H33O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h15-16H,2-14H2,1H3,(H2,17,18,19)", "smiles": "O=P(O)(O)OC=CCCCCCCCCCCCCCC"}, {"compound_id": 3258589, "pref_name": "N6,N6-DIMETHYL-N2-PALMITOYL-L-LYSINE", "inchikey": "GWDTVVIWAYRGHH-QFIPXVFZSA-N", "inchi": "InChI=1/C24H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)25-22(24(28)29)19-17-18-21-26(2)3/h22H,4-21H2,1-3H3,(H,25,27)(H,28,29)", "smiles": "O=C(NC(C(=O)O)CCCCN(C)C)CCCCCCCCCCCCCCC"}, {"compound_id": 3456475, "pref_name": "(3AR,4R,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 3-CHLOROBENZOATE", "inchikey": "BUPNEKATUDEVFZ-JYIOINSGSA-N", "inchi": "InChI=1S/C30H29ClO9/c1-34-21-12-18-19(13-22(21)35-2)27(40-29(32)15-7-6-8-17(31)9-15)20-14-39-30(33)26(20)25(18)16-10-23(36-3)28(38-5)24(11-16)37-4/h6-13,20,25-27H,14H2,1-5H3/t20-,25+,26-,27-/m0/s1", "smiles": "COc1cc2[C@H](OC(=O)c3cccc(Cl)c3)[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c2cc1OC"}, {"compound_id": 3428061, "pref_name": "(E)-2-(3-AMINO-4-METHOXY-PHENYL)-3-(3,4,5-TRIMETHOXY-PHENYL)-ACRYLONITRILE ", "inchikey": "NXBDAMMMZNUWMG-AUWJEWJLSA-N", "inchi": "InChI=1S/C19H20N2O4/c1-22-16-6-5-13(10-15(16)21)14(11-20)7-12-8-17(23-2)19(25-4)18(9-12)24-3/h5-10H,21H2,1-4H3/b14-7-", "smiles": "COc1ccc(cc1N)\\C(=C/c2cc(OC)c(OC)c(OC)c2)\\C#N"}, {"compound_id": 3459407, "pref_name": "N6-(4-(2-ETHYLPYRIDIN-4-YLAMINO)-6-(METHYLTHIO)-1,3,5-TRIAZIN-2-YL)-2-METHYLQUINOLINE-4,6-DIAMINE", "inchikey": "YWLYURBPMIMNRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N8S/c1-4-13-10-15(7-8-23-13)26-20-27-19(28-21(29-20)30-3)25-14-5-6-18-16(11-14)17(22)9-12(2)24-18/h5-11H,4H2,1-3H3,(H2,22,24)(H2,23,25,26,27,28,29)", "smiles": "CCc1cc(Nc2nc(Nc3ccc4nc(C)cc(N)c4c3)nc(SC)n2)ccn1"}, {"compound_id": 3195710, "pref_name": "1H-IMIDAZOLE-1-ETHANOL", "inchikey": "AMSDWLOANMAILF-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8N2O/c8-4-3-7-2-1-6-5-7/h1-2,5,8H,3-4H2", "smiles": "OCCN1C=NC=C1"}, {"compound_id": 3454195, "pref_name": "2-METHOXY-2-(3-((2-METHOXY-4-METHYLPHENOXY)METHYL)PHENYL)-N-METHYLACETAMIDE", "inchikey": "DQEYJFWMCJNETR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO4/c1-13-8-9-16(17(10-13)22-3)24-12-14-6-5-7-15(11-14)18(23-4)19(21)20-2/h5-11,18H,12H2,1-4H3,(H,20,21)", "smiles": "CNC(=O)C(OC)c1cccc(COc2ccc(C)cc2OC)c1"}, {"compound_id": 3253610, "pref_name": "3-CYCLOHEXENE-1,1-DIMETHANOL", "inchikey": "YXEBFFWTZWGHEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c9-6-8(7-10)4-2-1-3-5-8/h1-2,9-10H,3-7H2", "smiles": "OCC1(CO)CCC=CC1"}, {"compound_id": 3207768, "pref_name": "THIOBINUPHARIDINE", "inchikey": "WBMOHCBEBDKSBI-JYZUVFRYSA-N", "inchi": "InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1", "smiles": "C[C@@H]1CC[C@H](N2C[C@]3(CS[C@]4(C3)CC[C@H]3[C@H](C)CC[C@H](N3C4)C3=COC=C3)CC[C@@H]12)C1=COC=C1"}, {"compound_id": 3194486, "pref_name": "4-CYCLOHEXYL-4-METHYL-PENTAN-2-ONE", "inchikey": "OAFJAALOFJVHMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h11H,4-9H2,1-3H3", "smiles": "CC(=O)CC(C)(C)C1CCCCC1"}, {"compound_id": 3248007, "pref_name": "N-CARBAMOYL-BETA-ALANINE", "inchikey": "JSJWCHRYRHKBBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)", "smiles": "C(CNC(=O)N)C(=O)O"}, {"compound_id": 3197412, "pref_name": "1,3,5-TRIAZINE-2,4,6-TRIAMINE, N,N',N''-TRIS(2,4,6-TRINITROPHENYL)-", "inchikey": "YALJOHGBIWCGFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H9N15O18/c37-28(38)7-1-10(31(43)44)16(11(2-7)32(45)46)22-19-25-20(23-17-12(33(47)48)3-8(29(39)40)4-13(17)34(49)50)27-21(26-19)24-18-14(35(51)52)5-9(30(41)42)6-15(18)36(53)54/h1-6H,(H3,22,23,24,25,26,27)", "smiles": "[O-][N+](=O)c1cc(c(Nc2nc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3241255, "pref_name": "2,2',3,3',6,6'-HEXACHLOROBIPHENYL", "inchikey": "FZFUUSROAHKTTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H", "smiles": "Clc1ccc(Cl)c(c1Cl)-c1c(Cl)ccc(Cl)c1Cl"}, {"compound_id": 3216362, "pref_name": "1-PENTABROMOPHENOXY-2-TETRABROMOCHLOROPHENOXYETHANE", "inchikey": "IZPUDUNKMAMNJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4Br9ClO2/c15-3-5(17)9(21)13(10(22)6(3)18)25-1-2-26-14-11(23)7(19)4(16)8(20)12(14)24/h1-2H2", "smiles": "Clc1c(OCCOc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3193327, "pref_name": "3,3-DIMETHYLPENTANE-2,4-DIONE", "inchikey": "SWGDHTSWHSSMLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-5(8)7(3,4)6(2)9/h1-4H3", "smiles": "CC(=O)C(C)(C)C(=O)C"}, {"compound_id": 2128460, "pref_name": "TIAPRIDE", "inchikey": "JTVPZMFULRWINT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)", "smiles": "CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC"}, {"compound_id": 3227233, "pref_name": "CHOLEST-5-EN-3-ONE", "inchikey": "GGCLNOIGPMGLDB-GYKMGIIDSA-N", "inchi": "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23+,24+,25-,26-,27-/m1/s1", "smiles": "CC(C)CCCC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C"}, {"compound_id": 3260161, "pref_name": "N2,N6-DI-D-GLUCONOYL-L-LYSINE", "inchikey": "KIKVLMJAIJTXBU-RUGJADPBSA-N", "inchi": "InChI=1S/C18H34N2O14/c21-5-8(23)10(25)12(27)14(29)16(31)19-4-2-1-3-7(18(33)34)20-17(32)15(30)13(28)11(26)9(24)6-22/h7-15,21-30H,1-6H2,(H,19,31)(H,20,32)(H,33,34)/t7-,8+,9+,10+,11+,12-,13-,14+,15+/m0/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCCCC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O"}, {"compound_id": 3211614, "pref_name": "DISODIUM 5-SULPHIDO-1H-TETRAZOLE-1-METHANESULPHONATE", "inchikey": "ARCBSEYVUYXMNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N3S/c13-9-11-5-3-8(12-9)7-2-1-4-10-6-7/h1-2,4-6H,3H2", "smiles": "S=C1NC(=CC=N1)c2cccnc2"}, {"compound_id": 3203959, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(4-METHOXYPHENYL)AMINO]-", "inchikey": "GCKWKXLBKRJDAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N2O4/c1-33-19-11-7-17(8-12-19)29-23-15-16-24(30-18-9-13-20(34-2)14-10-18)26-25(23)27(31)21-5-3-4-6-22(21)28(26)32/h3-16,29-30H,1-2H3", "smiles": "COc1ccc(Nc2ccc(Nc3ccc(OC)cc3)c3c2C(=O)c2c(cccc2)C3=O)cc1"}, {"compound_id": 2319756, "pref_name": "AROTINOLOL", "inchikey": "BHIAIPWSVYSKJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)", "smiles": "CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1"}, {"compound_id": 3249076, "pref_name": "MESUDIPINE", "inchikey": "DYGIPCPWPHKLMC-UHFFFAOYSA-N", "inchi": "InChI=1/C19H24N2O4S/c1-6-24-18(22)14-11(3)21-12(4)15(19(23)25-7-2)16(14)13-9-8-10-20-17(13)26-5/h8-10,16,21H,6-7H2,1-5H3", "smiles": "O=C(OCC)C1=C(NC(=C(C(=O)OCC)C1C2=CC=CN=C2SC)C)C"}, {"compound_id": 3259114, "pref_name": "THEVETIN B", "inchikey": "GZVMBXDQUQRICT-RCGIHWJFSA-N", "inchi": "InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1", "smiles": "C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O"}, {"compound_id": 3207234, "pref_name": "3-OCTANOL, 3-METHYL-", "inchikey": "JEWXYDDSLPIBBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O/c1-4-6-7-8-9(3,10)5-2/h10H,4-8H2,1-3H3", "smiles": "CCCCCC(C)(O)CC"}, {"compound_id": 3241972, "pref_name": "3,6,12-TRIHYDROXYCHOLANOIC ACID", "inchikey": "GCAHOAMXTYBLNZ-XUPDPMAXSA-N", "inchi": "InChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19+,20+,21+,23-,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3214440, "pref_name": "DIISOPROPYL TARTRATE", "inchikey": "XEBCWEDRGPSHQH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O6/c1-5(2)15-9(13)7(11)8(12)10(14)16-6(3)4/h5-8,11-12H,1-4H3", "smiles": "O=C(OC(C)C)C(O)C(O)C(=O)OC(C)C"}, {"compound_id": 3457773, "pref_name": "2-(1H-INDOL-3-YLAZO)-N-PHENYL-BENZAMIDE", "inchikey": "DFUICHSEPDBZKZ-IZHYLOQSSA-N", "inchi": "InChI=1S/C21H16N4O/c26-21(23-15-8-2-1-3-9-15)17-11-5-7-13-19(17)24-25-20-14-22-18-12-6-4-10-16(18)20/h1-14,22H,(H,23,26)/b25-24-", "smiles": "O=C(Nc1ccccc1)c2ccccc2N=Nc3c[nH]c4ccccc34"}, {"compound_id": 3454736, "pref_name": "3-CHLORO-1-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "OBOOPWDQTYAVEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClN2O2/c1-8-2-3(5(9)10)4(6)7-8/h2H,1H3,(H,9,10)", "smiles": "Cn1cc(C(=O)O)c(Cl)n1"}, {"compound_id": 3244734, "pref_name": "BENZENESULFONIC ACID, 3-[(1,3-DIOXOBUTYL)AMINO]-4-METHOXY-", "inchikey": "ODRQFTFZXVRPDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO6S/c1-7(13)5-11(14)12-9-6-8(19(15,16)17)3-4-10(9)18-2/h3-4,6H,5H2,1-2H3,(H,12,14)(H,15,16,17)", "smiles": "COc1ccc(cc1NC(=O)CC(C)=O)S(O)(=O)=O"}, {"compound_id": 3447881, "pref_name": "VENTILONE B", "inchikey": "SWAYFTFGBCOVIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O7/c1-5-7-6(3-20-5)10(16)9-8(11(7)17)12(18)14-15(13(9)19-2)22-4-21-14/h3,18H,4H2,1-2H3", "smiles": "COc1c2OCOc2c(O)c3C(=O)c4c(C)occ4C(=O)c13"}, {"compound_id": 3216674, "pref_name": "BIS(2,3-EPOXYPROPYL) BICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE", "inchikey": "LSELIYBTFJVUSX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18O6/c16-14(20-6-10-4-18-10)12-8-1-2-9(3-8)13(12)15(17)21-7-11-5-19-11/h1-2,8-13H,3-7H2", "smiles": "O=C(OCC1OC1)C2C3C=CC(C3)C2C(=O)OCC4OC4"}, {"compound_id": 3446424, "pref_name": "4-(4,7-DI(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-2-YL)MORPHOLINE", "inchikey": "UCXXVIORGHVXNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31N5O/c1-3-9-25(10-4-1)19-17-21(27-13-15-28-16-14-27)24-22-18(19)7-8-20(23-22)26-11-5-2-6-12-26/h7-8,17H,1-6,9-16H2", "smiles": "C1CCN(CC1)c2ccc3c(cc(nc3n2)N4CCOCC4)N5CCCCC5"}, {"compound_id": 3259610, "pref_name": "ETHYL 2-CYANO-3-(4-FLUOROPHENYL)ACRYLATE", "inchikey": "OSTPLWBGNXWIBG-YFHOEESVSA-N", "inchi": "InChI=1/C12H10FNO2/c1-2-16-12(15)10(8-14)7-9-3-5-11(13)6-4-9/h3-7H,2H2,1H3", "smiles": "N#CC(=CC1=CC=C(F)C=C1)C(=O)OCC"}, {"compound_id": 3192830, "pref_name": "CYCLOOCTANE-1,2,5,6-TETROL", "inchikey": "GOFSZEWOPLAOPS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O4/c9-5-1-2-6(10)8(12)4-3-7(5)11/h5-12H,1-4H2", "smiles": "OC1CCC(O)C(O)CCC1O"}, {"compound_id": 3239670, "pref_name": "4-AMINO-5-(ETHANESULFONYL)-2-METHOXYBENZOIC ACID (AMISULPRIDE-MET 7 -259)", "inchikey": "OJVNCXHGGYYOPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)", "smiles": "S(=O)(c1c(N)cc(OC)c(C(O)=O)c1)(CC)=O"}, {"compound_id": 3223554, "pref_name": "3-BENZYLOXY-DL-ALANINE", "inchikey": "IDGQXGPQOGUGIX-VIFPVBQESA-N", "inchi": "InChI=1/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)", "smiles": "OC(=O)[C@@H](N)COCc1ccccc1"}, {"compound_id": 3195498, "pref_name": "2-[(ETHOXYCARBONYL)METHYLAMINO]-5-METHOXY-4-[(4-METHYLPHENYL)THIO]BENZENEDIAZONIUM HYDROGEN SULPHATE", "inchikey": "LZKSXXDPGPUJOV-UHFFFAOYSA-L", "inchi": "InChI=1/C18H20N3O3S.H2O4S/c1-4-24-18(22)11-20-14-10-17(16(23-3)9-15(14)21-19)25-13-7-5-12(2)6-8-13;1-5(2,3)4/h5-10,20H,4,11H2,1-3H3;(H2,1,2,3,4)/q+1;/p-2", "smiles": "N#[N+]C=1C=C(OC)C(SC2=CC=C(C=C2)C)=CC1NCC(=O)OCC.O=S(=O)([O-])[O-]"}, {"compound_id": 3229168, "pref_name": "[2-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]ETHYLAMINO]ETHYL]TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "XSOFBRAWCCIZBB-UHFFFAOYSA-M", "inchi": "InChI=1/C20H27ClN5O2.ClH/c1-6-24(11-12-26(3,4)5)16-7-9-19(15(2)13-16)22-23-20-10-8-17(25(27)28)14-18(20)21;/h7-10,13-14H,6,11-12H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2C)N(CC)CC[N+](C)(C)C)C(Cl)=C1"}, {"compound_id": 2130601, "pref_name": "FORMOTEROL", "inchikey": "BPZSYCZIITTYBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)", "smiles": "COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1"}, {"compound_id": 2125167, "pref_name": "RITONAVIR", "inchikey": "NCDNCNXCDXHOMX-XGKFQTDJSA-N", "inchi": "InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1", "smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1"}, {"compound_id": 3199995, "pref_name": "CEPHALEXIN HYDROCHLORIDE ANHYDROUS", "inchikey": "LSBUIZREQYVRSY-CYJZLJNKSA-N", "inchi": "InChI=1S/C16H17N3O4S.ClH/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H/t10-,11-,15-;/m1./s1", "smiles": "Cl.CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O)C(O)=O"}, {"compound_id": 3443574, "pref_name": "6-(3-ETHYL-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE", "inchikey": "KKJDBHFDPNESEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O/c1-2-16-20-18-11-21(16)13-8-9-14-15(10-13)22-17(19-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3", "smiles": "CCc1nncn1c2ccc3nc(oc3c2)c4ccccc4"}, {"compound_id": 3215347, "pref_name": "FERRATE(4-), HEXAKIS(CYANO-C)-, METHYLATED 4-[(4-AMINOPHENYL)(4-IMINO-2,5-CYCLOHEXADIEN-1-YLIDENE)METHYL]BENZENAMINE COPPER(2+) SALTS", "inchikey": "ZNQIAQXHADXXQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO3/c22-16-11-10-15(21-12-6-2-1-3-7-12)17-18(16)20(24)14-9-5-4-8-13(14)19(17)23/h1-11,21-22H", "smiles": "Oc1ccc(Nc2ccccc2)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3237594, "pref_name": "METHANEDIAMINE, N,N,N',N'-TETRAPROPYL-", "inchikey": "NGCFMKFMMGSXJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H30N2/c1-5-9-14(10-6-2)13-15(11-7-3)12-8-4/h5-13H2,1-4H3", "smiles": "CCCN(CCC)CN(CCC)CCC"}, {"compound_id": 3433018, "pref_name": "(1R,8S)-5-BENZYL-7-NITRO-11-OXA-2,5-DIAZA-TRICYCLO[6.2.1.0(2,6)]UNDEC-6-ENE", "inchikey": "PNGGZPVAUFDZRO-QWHCGFSZSA-N", "inchi": "InChI=1S/C15H17N3O3/c19-18(20)14-12-6-7-13(21-12)17-9-8-16(15(14)17)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+/m0/s1", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccccc3)CCN2[C@H]4CC[C@@H]1O4"}, {"compound_id": 2321772, "pref_name": "IDETREXED", "inchikey": "NVHRBQOZEMFKLD-CUYJMHBOSA-N", "inchi": "InChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1", "smiles": "C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21"}, {"compound_id": 3439331, "pref_name": "(3-(1H-BENZO[D]IMIDAZOL-2-YL)-5-(3-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "HTFZHKDTMWLQSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N6O3/c29-22(14-8-10-23-11-9-14)27-20(15-4-3-5-16(12-15)28(30)31)13-19(26-27)21-24-17-6-1-2-7-18(17)25-21/h1-12,20H,13H2,(H,24,25)", "smiles": "[O-][N+](=O)c1cccc(c1)C2CC(=NN2C(=O)c3ccncc3)c4nc5ccccc5[nH]4"}, {"compound_id": 3456683, "pref_name": "1,1,1-TRIFLUORO-3-(2-(HYDROXYMETHYL)PHENYLTHIO)PROPAN-2-ONE", "inchikey": "QYOUFNZPEAXJBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9F3O2S/c11-10(12,13)9(15)6-16-8-4-2-1-3-7(8)5-14/h1-4,14H,5-6H2", "smiles": "OCc1ccccc1SCC(=O)C(F)(F)F"}, {"compound_id": 3231258, "pref_name": "ANILINE, 2,4-BIS(O-METHYLPHENOXY)-", "inchikey": "LHEPTIRLRDQRQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO2/c1-14-7-3-5-9-18(14)22-16-11-12-17(21)20(13-16)23-19-10-6-4-8-15(19)2/h3-13H,21H2,1-2H3", "smiles": "Cc1ccccc1Oc1c(N)ccc(Oc2c(C)cccc2)c1"}, {"compound_id": 3203293, "pref_name": "PHENOTHIAZINE", "inchikey": "WJFKNYWRSNBZNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H", "smiles": "N1c2ccccc2Sc2ccccc12"}, {"compound_id": 3458222, "pref_name": "5-(4-BROMOPHENYL)-N-CYCLOHEXYL-1-(2,4-DICHLOROPHENYL)-4-(HYDROXYMETHYL)-1H-PYRAZOLE-3-CARBOXAMIDE", "inchikey": "ZRJXRICFWLDCDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22BrCl2N3O2/c24-15-8-6-14(7-9-15)22-18(13-30)21(23(31)27-17-4-2-1-3-5-17)28-29(22)20-11-10-16(25)12-19(20)26/h6-12,17,30H,1-5,13H2,(H,27,31)", "smiles": "OCc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Br)cc3)C(=O)NC4CCCCC4"}, {"compound_id": 3427763, "pref_name": "(S,Z)-2-ETHOXY-3-(4-(3-(4-FLUOROPHENYL)-3-PHENYLALLYLOXY)PHENYL)PROPANOIC ACID ", "inchikey": "SNMFWHCQPZSLEZ-NHOMFQCRSA-N", "inchi": "InChI=1S/C26H25FO4/c1-2-30-25(26(28)29)18-19-8-14-23(15-9-19)31-17-16-24(20-6-4-3-5-7-20)21-10-12-22(27)13-11-21/h3-16,25H,2,17-18H2,1H3,(H,28,29)/b24-16-/t25-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OC\\C=C(\\c2ccccc2)/c3ccc(F)cc3)cc1)C(=O)O"}, {"compound_id": 3216857, "pref_name": "N-[(2-BROMO-5-HYDROXY-4-METHOXYPHENYL)METHYL]-N-[2-(4-HYDROXYPHENYL)ETHYL]FORMAMIDE", "inchikey": "WZPIJXQLACAELC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18BrNO4/c1-23-17-9-15(18)13(8-16(17)22)10-19(11-20)7-6-12-2-4-14(21)5-3-12/h2-5,8-9,11,21-22H,6-7,10H2,1H3", "smiles": "COc1cc(Br)c(CN(CCc2ccc(O)cc2)C=O)cc1O"}, {"compound_id": 3458100, "pref_name": "3-(ETHOXYCARBONYLAMINO)-4-(ETHOXYCARBONYLIMINO)-3,4,6,7,8,9-HEXAHYDRO-5-PHENYL-5H,10H-PYRIMIDO[4,5-B]QUINOLINE", "inchikey": "VUPJWEWFAJKFMR-QLYXXIJNSA-N", "inchi": "InChI=1S/C23H27N5O4/c1-3-31-22(29)26-21-19-18(15-10-6-5-7-11-15)16-12-8-9-13-17(16)25-20(19)24-14-28(21)27-23(30)32-4-2/h5-7,10-11,14,18,25H,3-4,8-9,12-13H2,1-2H3,(H,27,30)/b26-21-", "smiles": "CCOC(=O)NN1C=NC2=C(C(C3=C(CCCC3)N2)c4ccccc4)/C/1=N/C(=O)OCC"}, {"compound_id": 3429862, "pref_name": "2-CHLORO-3-MORPHOLINO-1,4-NAPHTHOQUINONE", "inchikey": "KRGINZFLXQKIQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO3/c15-11-12(16-5-7-19-8-6-16)14(18)10-4-2-1-3-9(10)13(11)17/h1-4H,5-8H2", "smiles": "ClC1=C(N2CCOCC2)C(=O)c3ccccc3C1=O"}, {"compound_id": 3246346, "pref_name": "BUTANAMIDE, 2,2,3,3,4,4,4-HEPTAFLUORO-N-(2-HYDROXY-4-NITROPHENYL)-", "inchikey": "QKCBNLQPCASALS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5F7N2O4/c11-8(12,9(13,14)10(15,16)17)7(21)18-5-2-1-4(19(22)23)3-6(5)20/h1-3,20H,(H,18,21)", "smiles": "Oc1cc(ccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F)N(=O)=O"}, {"compound_id": 3229448, "pref_name": "1,2-DIBROMO-1,1,2-TRICHLOROETHANE", "inchikey": "VXKOVUFOVCJHBA-UHFFFAOYSA-N", "inchi": "InChI=1/C2HBr2Cl3/c3-1(5)2(4,6)7/h1H", "smiles": "ClC(Br)C(Cl)(Cl)Br"}, {"compound_id": 3251358, "pref_name": "[(METHYLIMINO)DIMETHYLENE]BISPHOSPHONIC ACID", "inchikey": "VTXYPEKJZXRXJB-UHFFFAOYSA-N", "inchi": "InChI=1/C3H11NO6P2/c1-4(2-11(5,6)7)3-12(8,9)10/h2-3H2,1H3,(H2,5,6,7)(H2,8,9,10)", "smiles": "O=P(O)(O)CN(C)CP(=O)(O)O"}, {"compound_id": 3242526, "pref_name": "XANTHYLIUM, 3,6-BIS(ETHYLAMINO)-9-[2-(METHOXYCARBONYL)PHENYL]-2,7-DIMETHYL-, MOLYBDATETUNGSTATEPHOSPHATE", "inchikey": "CILQGDJCXHLODI-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H38N2O3/c1-8-32(9-2)26-18-28-24(16-20(26)5)30(22-14-12-13-15-23(22)31(34)35-7)25-17-21(6)27(19-29(25)36-28)33(10-3)11-4/h12-19,28H,8-11H2,1-7H3/t28-/m0/s1", "smiles": "CCN(CC)C1=CC2Oc3cc(N(CC)CC)c(C)cc3C(=C2C=C1C)c1ccccc1C(=O)OC"}, {"compound_id": 3444383, "pref_name": "(1S,4AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHRENE-1-CARBOXYLIC ACID", "inchikey": "NFWKVWVWBFBAOV-GQXIWKRZSA-N", "inchi": "InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17?,19-,20+/m1/s1", "smiles": "CC(C)c1ccc2c(CCC3[C@](C)(CCC[C@]23C)C(=O)O)c1"}, {"compound_id": 3204991, "pref_name": "A-[[[(2-AMINOPHENYL)METHYL]METHYLAMINO]METHYL]BENZYL ALCOHOL", "inchikey": "DVGIYWMJXYCEFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20N2O/c1-18(11-14-9-5-6-10-15(14)17)12-16(19)13-7-3-2-4-8-13/h2-10,16,19H,11-12,17H2,1H3", "smiles": "OC(C=1C=CC=CC1)CN(C)CC=2C=CC=CC2N"}, {"compound_id": 3193093, "pref_name": "1-NAPHTHALENEACETONITRILE", "inchikey": "OQRMWUNUKVUHQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2", "smiles": "N#CCc1c2ccccc2ccc1"}, {"compound_id": 3193774, "pref_name": "2'-(4-METHOXYBENZOYL)-1-NAPHTHOHYDRAZIDE", "inchikey": "MTZHJEBRPLTJNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O3/c1-24-15-11-9-14(10-12-15)18(22)20-21-19(23)17-8-4-6-13-5-2-3-7-16(13)17/h2-12H,1H3,(H,20,22)(H,21,23)", "smiles": "COc1ccc(cc1)C(=O)NNC(=O)c1c2ccccc2ccc1"}, {"compound_id": 3252903, "pref_name": "SPIRORENONE", "inchikey": "NZUIUYWHFPQZBH-HXCATZOESA-N", "inchi": "InChI=1S/C24H28O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h3,6,9,13-16,18,20-21H,4-5,7-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C5=CC(=O)C=C[C@]35C)[C@@H]1[C@@H]6C[C@@H]6[C@@]27CCC(=O)O7"}, {"compound_id": 3204686, "pref_name": "[ADMADDA5]MC\u2010HILHAR", "inchikey": "MDHSZZGVMIHVMT-FEKRJCKDSA-N", "inchi": "InChI=1S/C52H78N10O13/c1-11-28(2)26-40-49(70)61-43(51(73)74)32(6)45(66)58-38(19-15-16-24-55-52(53)54)48(69)57-37(21-20-29(3)25-30(4)41(75-35(9)63)27-36-17-13-12-14-18-36)31(5)44(65)59-39(50(71)72)22-23-42(64)62(10)34(8)47(68)56-33(7)46(67)60-40/h12-14,17-18,20-21,25,28,30-33,37-41,43H,8,11,15-16,19,22-24,26-27H2,1-7,9-10H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-20+,29-25+/t28-,30-,31-,32-,33+,37-,38-,39+,40-,41-,43+/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](C[C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O"}, {"compound_id": 3215686, "pref_name": "2-(2H-BENZOTRIAZOL-2-YL)-6-(BUTAN-2-YL)-4-TERT-BUTYLPHENOL", "inchikey": "RTNVDKBRTXEWQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O/c1-6-13(2)15-11-14(20(3,4)5)12-18(19(15)24)23-21-16-9-7-8-10-17(16)22-23/h7-13,24H,6H2,1-5H3", "smiles": "CCC(C)c1cc(cc(c1O)-n1nc2ccccc2n1)C(C)(C)C"}, {"compound_id": 3194276, "pref_name": "CYCLIC 3',5'-THYMIDINE MONOPHOSPHATE", "inchikey": "QSJFDOVQWZVUQG-XLPZGREQSA-N", "inchi": "InChI=1S/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6-,7+,8+/m0/s1", "smiles": "CC1=CN(C(=O)NC1=O)C2CC3C(O2)COP(=O)(O3)O"}, {"compound_id": 3212642, "pref_name": "2-(((1,2-BENZISOTHIAZOL-3-YLOXY)METHYL)METHYLAMINO)ETHANOL", "inchikey": "NUJYXMDEPJKZDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O2S/c1-13(6-7-14)8-15-11-9-4-2-3-5-10(9)16-12-11/h2-5,14H,6-8H2,1H3", "smiles": "CN(CCO)COc1nsc2ccccc12"}, {"compound_id": 3441481, "pref_name": "2-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-5-STYRYL-1,3,4-OXADIAZOLE", "inchikey": "NPHFDZPIRXOWPS-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H10N4OS/c1-9-12(19-17-14-9)13-16-15-11(18-13)8-7-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+", "smiles": "Cc1nnsc1c2oc(\\C=C\\c3ccccc3)nn2"}, {"compound_id": 3236917, "pref_name": "1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "KKDPIZPUTYIBFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N5/c12-10-9-6-15-16(11(9)14-7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,12,13,14)", "smiles": "C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)N"}, {"compound_id": 3218428, "pref_name": "AZOXYSTROBIN ACID", "inchikey": "IKCXDZCEWZARFL-FOWTUZBSSA-N", "inchi": "InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+", "smiles": "CO\\C=C(\\C(O)=O)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1"}, {"compound_id": 3217556, "pref_name": "4-(2,4-DINITROANILINO)PHENOL", "inchikey": "BCPQALWAROJVLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H", "smiles": "Oc1ccc(Nc2c(cc(cc2)[N+](=O)[O-])[N+](=O)[O-])cc1"}, {"compound_id": 3202370, "pref_name": "BENZOIC ACID, 2-(DODECYLIDENEAMINO)-, METHYL ESTER", "inchikey": "SQTIJQJOTPMGND-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO2/c1-3-4-5-6-7-8-9-10-11-14-17-21-19-16-13-12-15-18(19)20(22)23-2/h12-13,15-17H,3-11,14H2,1-2H3", "smiles": "CCCCCCCCCCCC=Nc1ccccc1C(=O)OC"}, {"compound_id": 3453425, "pref_name": "N-SEC-BUTYL-3-(2,4-DICHLOROPHENYL)ACRYLAMIDE", "inchikey": "OMRVLWXPYXQGHG-FNORWQNLSA-N", "inchi": "InChI=1S/C13H15Cl2NO/c1-3-9(2)16-13(17)7-5-10-4-6-11(14)8-12(10)15/h4-9H,3H2,1-2H3,(H,16,17)/b7-5+", "smiles": "CCC(C)NC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3437967, "pref_name": "METHYL 3-(3,4-DIMETHOXYPHENYL)-2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)ACRYLATE", "inchikey": "BBNFDTDTSRPMHT-HYARGMPZSA-N", "inchi": "InChI=1S/C28H25NO7S/c1-33-23-13-6-18(15-24(23)34-2)14-22(27(31)35-3)19-7-11-21(12-8-19)36-20-9-4-17(5-10-20)16-25-26(30)29-28(32)37-25/h4-15,25H,16H2,1-3H3,(H,29,30,32)/b22-14+", "smiles": "COC(=O)\\C(=C\\c1ccc(OC)c(OC)c1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3203165, "pref_name": "SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 6'-[ETHYL(4-METHYLPHENYL)AMINO]-2'-METHYL-", "inchikey": "WZEDZFRFJVWYBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H25NO3/c1-4-31(21-12-9-19(2)10-13-21)22-14-15-25-28(18-22)33-27-16-11-20(3)17-26(27)30(25)24-8-6-5-7-23(24)29(32)34-30/h5-18H,4H2,1-3H3", "smiles": "CCN(c1ccc(C)cc1)c1ccc2c(Oc3ccc(C)cc3C22OC(=O)c3ccccc23)c1"}, {"compound_id": 3451690, "pref_name": "3-CHLORO-1-(4-CHLOROPHENYL)-4-(2-MERCAPTOQUINOLIN-3-YL)AZETIDIN-2-ONE", "inchikey": "HSWKUDSZJZUSAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2N2OS/c19-11-5-7-12(8-6-11)22-16(15(20)18(22)23)13-9-10-3-1-2-4-14(10)21-17(13)24/h1-9,15-16H,(H,21,24)", "smiles": "Sc1nc2ccccc2cc1C3C(Cl)C(=O)N3c4ccc(Cl)cc4"}, {"compound_id": 3231215, "pref_name": "2-FLUORO-5-(METHANESULFONYL)BENZOIC ACID", "inchikey": "ACBAHAXPEQHVHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "CS(=O)(=O)c1ccc(F)c(c1)C(O)=O"}, {"compound_id": 3212523, "pref_name": "CERIUM DIOXIDE", "inchikey": "CETPSERCERDGAM-UHFFFAOYSA-N", "inchi": "InChI=1S/Ce.2O", "smiles": "O=[Ce]=O"}, {"compound_id": 3227896, "pref_name": "1-(4,4-DIETHOXYBUTYL)PIPERIDIN-2-ONE", "inchikey": "JTKDORYHWJDUAS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25NO3/c1-3-16-13(17-4-2)9-7-11-14-10-6-5-8-12(14)15/h13H,3-11H2,1-2H3", "smiles": "O=C1N(CCCC1)CCCC(OCC)OCC"}, {"compound_id": 3428233, "pref_name": "(Z)-4-(3,5-DIMETHOXYSTYRYL)-2-METHOXYPHENOL ", "inchikey": "QEHTYBCDRGQJGN-PLNGDYQASA-N", "inchi": "InChI=1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-16(18)17(10-12)21-3/h4-11,18H,1-3H3/b5-4-", "smiles": "COc1cc(OC)cc(\\C=C/c2ccc(O)c(OC)c2)c1"}, {"compound_id": 3428244, "pref_name": "TRANS-6-HYDROXY-5,8A-DIMETHYLDECAHYDROISOQUINOLINIUM ", "inchikey": "BVXSUBIQNBZFNG-XWLWVQCSSA-N", "inchi": "InChI=1S/C11H21NO/c1-8-9-4-6-12-7-11(9,2)5-3-10(8)13/h8-10,12-13H,3-7H2,1-2H3/t8-,9-,10-,11+/m0/s1", "smiles": "C[C@@H]1[C@@H](O)CC[C@]2(C)CNCC[C@@H]12"}, {"compound_id": 3227249, "pref_name": "TERT-BUTYL 3-AMINOPROPANOATE", "inchikey": "ZJXHVYSDMUKUCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO2/c1-7(2,3)10-6(9)4-5-8/h4-5,8H2,1-3H3", "smiles": "CC(C)(C)OC(=O)CCN"}, {"compound_id": 3198336, "pref_name": "METHYL 4-O-\u00df-D-GLUCOPYRANOSYL-\u00df-D-GLUCOPYRANOSIDE", "inchikey": "FHNIYFZSHCGBPP-VJNWNIOVSA-N", "inchi": "InChI=1/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3", "smiles": "OCC1OC(OC2C(O)C(O)C(OC)OC2CO)C(O)C(O)C1O"}, {"compound_id": 3435219, "pref_name": "N5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-N3-PHENYL-1H-PYRAZOLE-3,5-DICARBOXAMIDE", "inchikey": "GMFUCVAMZGYKFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl2N6O3/c1-14-11-15(26)12-17(23(34)28-2)21(14)31-25(36)20-13-19(24(35)30-16-7-4-3-5-8-16)32-33(20)22-18(27)9-6-10-29-22/h3-13H,1-2H3,(H,28,34)(H,30,35)(H,31,36)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(nn2c3ncccc3Cl)C(=O)Nc4ccccc4"}, {"compound_id": 3222052, "pref_name": "N-(4-METHOXYPHENYL)-3-OXOBUTANAMIDE", "inchikey": "SWAJJKROCOJICG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14)", "smiles": "COc1ccc(NC(=O)CC(C)=O)cc1"}, {"compound_id": 3212939, "pref_name": "4-ETHYNYLANILINE", "inchikey": "JXYITCJMBRETQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N/c1-2-7-3-5-8(9)6-4-7/h1,3-6H,9H2", "smiles": "C#CC1=CC=C(C=C1)N"}, {"compound_id": 3202013, "pref_name": "2-(P-CHLOROPHENYL)-2-OXOETHYL (6R-TRANS)-3-(ACETOXYMETHYL)-8-OXO-7-(2-THIENYLACETAMIDO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE", "inchikey": "MONDTVMBCMIXGR-NFBKMPQASA-N", "inchi": "InChI=1S/C24H21ClN2O7S2/c1-13(28)33-10-15-12-36-23-20(26-19(30)9-17-3-2-8-35-17)22(31)27(23)21(15)24(32)34-11-18(29)14-4-6-16(25)7-5-14/h2-8,20,23H,9-12H2,1H3,(H,26,30)/t20-,23+/m0/s1", "smiles": "CC(=O)OCC1=C(N2[C@H](SC1)C(NC(=O)Cc1cccs1)C2=O)C(=O)OCC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3225934, "pref_name": "OCHRATOXIN C", "inchikey": "BPZZWRPHVVDAPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)", "smiles": "CCOC(=O)C(CC1=CC=CC=C1)N=C(O)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O"}, {"compound_id": 3446400, "pref_name": "ETHYL 2-(5-(4-(DIMETHYLAMINO)BENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "PTDVALOQJMISHZ-LCYFTJDESA-N", "inchi": "InChI=1S/C16H18N2O4S/c1-4-22-14(19)10-18-15(20)13(23-16(18)21)9-11-5-7-12(8-6-11)17(2)3/h5-9H,4,10H2,1-3H3/b13-9-", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C/c2ccc(cc2)N(C)C)\\C1=O"}, {"compound_id": 3224339, "pref_name": "PIGMENT AND DYE", "inchikey": "DPQBTFMVZGXDOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H36N2O4/c1-5-36(18-17-22(2)3)25-15-16-28-32(20-25)40-31-19-23(4)30(35-24-11-7-6-8-12-24)21-29(31)34(28,39)27-14-10-9-13-26(27)33(37)38/h6-16,19-22,35,39H,5,17-18H2,1-4H3,(H,37,38)", "smiles": "CCN(CCC(C)C)c1ccc2c(Oc3cc(C)c(Nc4ccccc4)cc3C2(O)c2ccccc2C(O)=O)c1"}, {"compound_id": 3452482, "pref_name": "4-(2-(2-(4-(3,5-BIS(ETHOXYCARBONYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDIN-4-YL)PHENOXY)ACETYL)HYDRAZINYL)-4-OXOBUTANOIC ACID", "inchikey": "OFFLBQOWTBOQJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N3O9/c1-5-35-24(33)21-14(3)26-15(4)22(25(34)36-6-2)23(21)16-7-9-17(10-8-16)37-13-19(30)28-27-18(29)11-12-20(31)32/h7-10,23,26H,5-6,11-13H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)NNC(=O)CCC(=O)O)cc2)C(=O)OCC)C"}, {"compound_id": 3434610, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(FURAN-2-YLMETHYLENE)-N'-NITROHYDRAZINECARBOXIMIDAMIDE", "inchikey": "UEZYKDMHORKJSC-FRKPEAEDSA-N", "inchi": "InChI=1S/C12H11ClN6O3/c13-11-4-3-9(6-15-11)8-18(12(14)17-19(20)21)16-7-10-2-1-5-22-10/h1-7H,8H2,(H2,14,17)/b16-7+", "smiles": "N\\C(=N/[N+](=O)[O-])\\N(Cc1ccc(Cl)nc1)\\N=C\\c2occc2"}, {"compound_id": 2125157, "pref_name": "RILPIVIRINE", "inchikey": "YIBOMRUWOWDFLG-ONEGZZNKSA-N", "inchi": "InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+", "smiles": "Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1"}, {"compound_id": 3219341, "pref_name": "SODIUM 1-AMINO-4-[[3,5-BIS[(BENZOYLAMINO)METHYL]-2,4,6-TRIMETHYLPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "QCTYVVWNINGBCP-UHFFFAOYSA-M", "inchi": "InChI=1/C39H34N4O7S.Na/c1-21-28(19-41-38(46)24-12-6-4-7-13-24)22(2)35(23(3)29(21)20-42-39(47)25-14-8-5-9-15-25)43-30-18-31(51(48,49)50)34(40)33-32(30)36(44)26-16-10-11-17-27(26)37(33)45;/h4-18,43H,19-20,40H2,1-3H3,(H,41,46)(H,42,47)(H,48,49,50);/q;+1/p-1", "smiles": "[Na+].O=C(NCC1=C(C(NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])=C(C(=C1C)CNC(=O)C=5C=CC=CC5)C)C)C=6C=CC=CC6"}, {"compound_id": 3253278, "pref_name": "1,2,7,8-TETRABROMODIBENZOFURAN", "inchikey": "CUYJKQXKKDTMCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br4O/c13-6-1-2-9-11(12(6)16)5-3-7(14)8(15)4-10(5)17-9/h1-4H", "smiles": "BrC1=CC=C2OC3=CC(Br)=C(Br)C=C3C2=C1Br"}, {"compound_id": 3206357, "pref_name": "3,6-DIMETHYLHEPT-5-EN-2-ONE", "inchikey": "GFFWTYGLHZTFHM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-7(2)5-6-8(3)9(4)10/h5,8H,6H2,1-4H3", "smiles": "O=C(C)C(C)CC=C(C)C"}, {"compound_id": 3435568, "pref_name": "4-BROMOBENZALDEHYDE-5-(2-CHLOROPHENYL)-2-FUROYL HYDRAZONE", "inchikey": "XTPJRZYBKDMVEG-SRZZPIQSSA-N", "inchi": "InChI=1S/C18H12BrClN2O2/c19-13-7-5-12(6-8-13)11-21-22-18(23)17-10-9-16(24-17)14-3-1-2-4-15(14)20/h1-11H,(H,22,23)/b21-11+", "smiles": "Clc1ccccc1c2oc(cc2)C(=O)N\\N=C\\c3ccc(Br)cc3"}, {"compound_id": 3451755, "pref_name": "ETHYL 7-OXO-6-(2-PHENOXYACETAMIDO)-3-PHENYL-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE", "inchikey": "ZBPRAUFBINXUFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N2O5/c1-2-29-23(28)21-17(15-9-5-3-6-10-15)13-18-20(22(27)25(18)21)24-19(26)14-30-16-11-7-4-8-12-16/h3-12,17-18,20-21H,2,13-14H2,1H3,(H,24,26)", "smiles": "CCOC(=O)C1C(CC2C(NC(=O)COc3ccccc3)C(=O)N12)c4ccccc4"}, {"compound_id": 3431830, "pref_name": "METHYL NONYL KETONE", "inchikey": "KYWIYKKSMDLRDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3", "smiles": "CCCCCCCCCC(=O)C"}, {"compound_id": 3220231, "pref_name": "1,3,2-DIOXAPHOSPHORINANE, 5,5-DIMETHYL-, 2-OXIDE", "inchikey": "QHXZLTUNAVKFIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3P/c1-5(2)3-7-9(6)8-4-5/h3-4H2,1-2H3/q+1", "smiles": "CC1(C)CO[P+](=O)OC1"}, {"compound_id": 3457969, "pref_name": "N-(5-(2-(5-(4-NITROBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "UZIWWAUVLBJGAG-MAGWUSJRSA-N", "inchi": "InChI=1S/C29H22N6O6S2/c1-17-24(43-28(30-17)31-25(36)19-10-14-22(41-2)15-11-19)26(37)32-33-29-34(20-6-4-3-5-7-20)27(38)23(42-29)16-18-8-12-21(13-9-18)35(39)40/h3-16H,1-2H3,(H,32,37)(H,30,31,36)/b23-16-,33-29-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/S\\C(=C/c4ccc(cc4)[N+](=O)[O-])\\C(=O)N3c5ccccc5"}, {"compound_id": 3258968, "pref_name": "1,4-DIOXASPIRO[4.5]DECAN-8-ONE", "inchikey": "VKRKCBWIVLSRBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-6H2", "smiles": "O=C1CCC2(CC1)OCCO2"}, {"compound_id": 3236165, "pref_name": "TETRABROMODIHYDROXYL\u00c2\u00adPYRENE", "inchikey": "MUGPDNGZFLSQGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H6Br4O2/c17-7-3-9(19)13-11-5(7)1-2-6-8(18)4-10(20)14(12(6)11)16(22)15(13)21/h1-4,21-22H", "smiles": "Oc1c(O)c2c(Br)cc(Br)c3ccc4c(Br)cc(Br)c1c4c23"}, {"compound_id": 3452331, "pref_name": "5-((3-(6,8-DIBROMO-2-OXO-2H-CHROMENE-3-YL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-DIHYDROTHIOXOPYRIMIDINE-4,6(1H,5H)-DIONE", "inchikey": "MHMDPJWMNQEOSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H12Br2N4O4S/c24-16-8-11-6-14(22(32)33-18(11)9-17(16)25)19-12(7-15-20(30)26-23(34)27-21(15)31)10-29(28-19)13-4-2-1-3-5-13/h1-10H,(H2,26,27,30,31,34)", "smiles": "Brc1cc2OC(=O)C(=Cc2cc1Br)c3nn(cc3C=C4C(=O)NC(=S)NC4=O)c5ccccc5"}, {"compound_id": 3198661, "pref_name": "5-[(3-ETHYLBENZOXAZOL-2(3H)-YLIDENE)ETHYLIDENE]-4-OXO-2-THIOXOTHIAZOLIDINE-3-ACETIC ACID, COMPOUND WITH PIPERIDINE (1:1)", "inchikey": "BRSOYQKHIRYILL-ZHSLHGDYSA-N", "inchi": "InChI=1S/C16H14N2O4S2/c1-2-17-10-5-3-4-6-12(10)22-13(17)8-7-11-15(21)24-16(23)18(11)9-14(19)20/h3-8H,2,9H2,1H3,(H,19,20)/b11-7+,13-8+", "smiles": "CCN1C(/Oc2ccccc12)=CC=C/3N(CC(O)=O)C(=S)SC3=O.C4CCNCC4"}, {"compound_id": 3250605, "pref_name": "9,10-DIHYDROBENZO[A]PYREN-7(8H)-ONE", "inchikey": "AIGDHFJPKNZUOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11H,2,5-6H2", "smiles": "O=C1CCCc2c3ccc4cccc5ccc(cc12)c3c45"}, {"compound_id": 3248754, "pref_name": "OLEIC ACID, COMPOUND WITH N-(2-AMINOETHYL)ETHANE-1,2-DIAMINE", "inchikey": "PYBPYUAKCDQFCS-KVVVOXFISA-N", "inchi": "InChI=1/C18H34O2.C4H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);7H,1-6H2", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)O.NCCNCCN"}, {"compound_id": 3240483, "pref_name": "EFETOZOLE", "inchikey": "CILDGVODBJAMGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2/c1-10(12-6-4-3-5-7-12)14-9-8-13-11(14)2/h3-10H,1-2H3", "smiles": "CC(n1ccnc1C)c2ccccc2"}, {"compound_id": 3426965, "pref_name": "5-((4-(3,3-DIMETHYLBUT-1-YNYL)BENZYL)(METHYL)AMINO)-3,4-DIHYDROQUINOLIN-2(1H)-ONE ", "inchikey": "RCIXWNJNPMQKFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N2O/c1-23(2,3)15-14-17-8-10-18(11-9-17)16-25(4)21-7-5-6-20-19(21)12-13-22(26)24-20/h5-11H,12-13,16H2,1-4H3,(H,24,26)", "smiles": "CN(Cc1ccc(cc1)C#CC(C)(C)C)c2cccc3NC(=O)CCc23"}, {"compound_id": 2123441, "pref_name": "CHLORPROTHIXENE", "inchikey": "WSPOMRSOLSGNFJ-AUWJEWJLSA-N", "inchi": "InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-", "smiles": "CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21"}, {"compound_id": 3428873, "pref_name": "6-(4-(METHYLSULFONYL)PHENYL)-5-PHENYLTHIAZOLO[3,2-B][1,2,4]TRIAZOLE ", "inchikey": "BPMWHRGUWKLDJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O2S2/c1-24(21,22)14-9-7-12(8-10-14)15-16(13-5-3-2-4-6-13)23-17-18-11-19-20(15)17/h2-11H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2c(sc3ncnn23)c4ccccc4"}, {"compound_id": 3221208, "pref_name": "CLORINDANIC ACID", "inchikey": "UIEGCHMMGBNMIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClO3/c11-8-4-7(10(13)14)9(12)6-3-1-2-5(6)8/h4,12H,1-3H2,(H,13,14)", "smiles": "OC(=O)c1cc(Cl)c2CCCc2c1O"}, {"compound_id": 3203233, "pref_name": "N,N-DIMETHYLTHIO-2-THIOXOIMIDAZOLIDINE-1-CARBOXAMIDE", "inchikey": "AZRVHPGHFSMWFI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11N3OS3/c1-12-9(13-2)6(10)8-4-3-7-5(8)11/h3-4H2,1-2H3,(H,7,11)", "smiles": "O=C(N(SC)SC)N1C(=S)NCC1"}, {"compound_id": 3248918, "pref_name": "DI C17 ESTERQUATS", "inchikey": "CDUHIHPECZSEOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H84NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(46)48-39-35-43(33-37-44,34-38-45)36-40-49-42(47)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45H,3-40H2,1-2H3/q+1", "smiles": "OCC[N+](CCOC(CCCCCCCCCCCCCCCC)=O)(CCOC(CCCCCCCCCCCCCCCC)=O)CCO"}, {"compound_id": 3248091, "pref_name": "3-(BUT-1-ENYL)PYRIDINE", "inchikey": "KTXMSWAHSUYOHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11N/c1-2-3-5-9-6-4-7-10-8-9/h3-8H,2H2,1H3", "smiles": "N=1C=CC=C(C1)C=CCC"}, {"compound_id": 3205093, "pref_name": "PHENOL, 2,6-BIS(1,1-DIMETHYLETHYL)-4-(2-METHYL-1-PROPENYL)-", "inchikey": "HTZXFIALJSIFMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O/c1-12(2)9-13-10-14(17(3,4)5)16(19)15(11-13)18(6,7)8/h9-11,19H,1-8H3", "smiles": "CC(C)=CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3441590, "pref_name": "(Z)-13-(BENZYLOXYIMINO)AZACYCLOHEXADECAN-2-ONE", "inchikey": "OQPBTEVPQOWRFI-FLFQWRMESA-N", "inchi": "InChI=1S/C22H34N2O2/c25-22-17-11-6-4-2-1-3-5-10-15-21(16-12-18-23-22)24-26-19-20-13-8-7-9-14-20/h7-9,13-14H,1-6,10-12,15-19H2,(H,23,25)/b24-21-", "smiles": "O=C1CCCCCCCCCC\\C(=N\\OCc2ccccc2)\\CCCN1"}, {"compound_id": 3251199, "pref_name": "(R)-BUPROPION", "inchikey": "SNPPWIUOZRMYNY-SECBINFHSA-N", "inchi": "InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1", "smiles": "C[C@H](C(=O)c1cccc(c1)Cl)NC(C)(C)C"}, {"compound_id": 2123836, "pref_name": "EPHEDRINE SULFATE", "inchikey": "CAVQBDOACNULDN-KHFUBBAMSA-N", "inchi": "InChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10-;/m00./s1", "smiles": "CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O"}, {"compound_id": 3204281, "pref_name": "16-ACETYLANDROSTA-4,16-DIEN-3-ONE", "inchikey": "CCRSVRNLGHVPMG-IFLJBQAJSA-N", "inchi": "InChI=1/C21H28O2/c1-13(22)14-10-19-17-5-4-15-11-16(23)6-9-21(15,3)18(17)7-8-20(19,2)12-14/h11-12,17-19H,4-10H2,1-3H3", "smiles": "O=C1C=C2CCC3C4CC(=CC4(C)CCC3C2(C)CC1)C(=O)C"}, {"compound_id": 3436607, "pref_name": "N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(8-BROMO-2-METHYLQUINOLINE-4-YL)HYDRAZINE", "inchikey": "CSMLJTWEPISONA-SATJYTAGSA-N", "inchi": "InChI=1S/C32H36BrN3O5/c1-18-8-13-25-20(3)29(38-30-32(25)24(18)14-15-31(4,39-30)40-41-32)37-22-11-9-21(10-12-22)17-34-36-27-16-19(2)35-28-23(27)6-5-7-26(28)33/h5-7,9-12,16-18,20,24-25,29-30H,8,13-15H2,1-4H3,(H,35,36)/b34-17+/t18-,20-,24+,25+,29+,30-,31-,32-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(\\C=N\\Nc4cc(C)nc5c(Br)cccc45)cc3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3208643, "pref_name": "CILUTAZOLINE", "inchikey": "JJFSSNDOOJCPLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O/c1-10-2-5-12(11-3-4-11)13(8-10)17-9-14-15-6-7-16-14/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,15,16)", "smiles": "Cc1ccc(C2CC2)c(OCC3=NCCN3)c1"}, {"compound_id": 3253192, "pref_name": "N-L-ALANYL-L-TRYPTOPHAN", "inchikey": "WUGMRIBZSVSJNP-UFBFGSQYSA-N", "inchi": "InChI=1/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)", "smiles": "O=C(O)C(NC(=O)C(N)C)CC1=CNC=2C=CC=CC21"}, {"compound_id": 3246665, "pref_name": "ISOPROPYL UNDECANOATE", "inchikey": "KJRRQERTCPYNMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-14(15)16-13(2)3/h13H,4-12H2,1-3H3", "smiles": "CCCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3223664, "pref_name": "LEVMETAMFETAMINE", "inchikey": "MYWUZJCMWCOHBA-SECBINFHSA-N", "inchi": "InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m1/s1", "smiles": "CN[C@H](C)Cc1ccccc1"}, {"compound_id": 3244883, "pref_name": "3-CHLORO-4-METHYL-6-PHENYLPYRIDAZINE", "inchikey": "ROVPWRBPJHXFRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClN2/c1-8-7-10(13-14-11(8)12)9-5-3-2-4-6-9/h2-7H,1H3", "smiles": "Cc1c(Cl)nnc(c1)c1ccccc1"}, {"compound_id": 3259897, "pref_name": "1-BROM-4-PENTYLBENZOL", "inchikey": "SGCJPYYTVBHQGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Br/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3", "smiles": "CCCCCc1ccc(Br)cc1"}, {"compound_id": 3426699, "pref_name": "METHYL ALCOHOL", "inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3", "smiles": "CO"}, {"compound_id": 3249578, "pref_name": "1,3-PROPANEDIAMINE, N-(3-METHOXYPROPYL)-", "inchikey": "LLRMJSJSADDGPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2O/c1-10-7-3-6-9-5-2-4-8/h9H,2-8H2,1H3", "smiles": "COCCCNCCCN"}, {"compound_id": 3240570, "pref_name": "4,4'-(VINYLENE-1,2-DIYL)BISCYCLOHEXENE", "inchikey": "JLAKTYIHPZLLKX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-3,5,11-14H,4,6-10H2", "smiles": "C1=CCC(C=CC2CC=CCC2)CC1"}, {"compound_id": 3247355, "pref_name": "N,N'-DIBUTYLPIPERAZINE-1,4-DITHIOCARBOXAMIDE", "inchikey": "KDEPUXJLUAVPAH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28N4S2/c1-3-5-7-15-13(19)17-9-11-18(12-10-17)14(20)16-8-6-4-2/h3-12H2,1-2H3,(H,15,19)(H,16,20)", "smiles": "S=C(NCCCC)N1CCN(C(=S)NCCCC)CC1"}, {"compound_id": 3232533, "pref_name": "TESTOSTERONE ISOCAPROATE", "inchikey": "PPYHLSBUTAPNGT-BKWLFHPQSA-N", "inchi": "InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1", "smiles": "CC(C)CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C"}, {"compound_id": 3227313, "pref_name": "(DIHYDRO-3,3-DIPHENYL-3H-FURAN-2-YLIDENE)DIMETHYLAMMONIUM BROMIDE", "inchikey": "QJPXLCQSAFQCBD-UHFFFAOYSA-M", "inchi": "InChI=1/C18H20NO.BrH/c1-19(2)17-18(13-14-20-17,15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12H,13-14H2,1-2H3;1H/q+1;/p-1", "smiles": "[Br-].O1C(=[N+](C)C)C(C=2C=CC=CC2)(C=3C=CC=CC3)CC1"}, {"compound_id": 3437484, "pref_name": "4-[4-(4-PHENYL-PIPERAZIN-1-YL)-6-(QUINAZOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO]-2-TRIFLUOROMETHYL-BENZONITRILE", "inchikey": "ZPWITIFHCFPOSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H22F3N9O/c30-29(31,32)23-16-20(11-10-19(23)17-33)36-26-37-27(41-14-12-40(13-15-41)21-6-2-1-3-7-21)39-28(38-26)42-25-22-8-4-5-9-24(22)34-18-35-25/h1-11,16,18H,12-15H2,(H,36,37,38,39)", "smiles": "FC(F)(F)c1cc(Nc2nc(Oc3ncnc4ccccc34)nc(n2)N5CCN(CC5)c6ccccc6)ccc1C#N"}, {"compound_id": 3246575, "pref_name": "1-PIPERAZINEPROPANENITRILE, 4-[2-[(2-CYANOETHYL)AMINO]ETHYL]-", "inchikey": "QMRVFUMUYZCMJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N5/c13-3-1-5-15-6-8-17-11-9-16(10-12-17)7-2-4-14/h15H,1-2,5-12H2", "smiles": "N#CCCNCCN1CCN(CCC#N)CC1"}, {"compound_id": 3251272, "pref_name": "2-METHYL-4-OXO-4H-PYRAN-3-YL 3-METHYL-2-BUTENOATE", "inchikey": "RGFWHIQAWJMOBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c1-7(2)6-10(13)15-11-8(3)14-5-4-9(11)12/h4-6H,1-3H3", "smiles": "CC(=CC(=O)Oc1c(C)occc1=O)C"}, {"compound_id": 3199989, "pref_name": "AVERMECTIN B1B", "inchikey": "ZFUKERYTFURFGA-ZTLRWMRRSA-N", "inchi": "InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13?/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1", "smiles": "CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O"}, {"compound_id": 3429587, "pref_name": "3-HYDROXY CHALCONE", "inchikey": "FGLRWHNZUBAWJK-MDZDMXLPSA-N", "inchi": "InChI=1S/C15H12O2/c16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13/h1-11,16H/b10-9+", "smiles": "Oc1cccc(\\C=C\\C(=O)c2ccccc2)c1"}, {"compound_id": 3428532, "pref_name": "ARECAIDINE PROPARGYL ESTER", "inchikey": "SPHRJZBOFYIKMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-3-7-13-10(12)9-5-4-6-11(2)8-9/h1,5H,4,6-8H2,2H3", "smiles": "CN1CCC=C(C1)C(=O)OCC#C"}, {"compound_id": 2320734, "pref_name": "IMAGABALIN", "inchikey": "JXEHXYFSIOYTAH-SFYZADRCSA-N", "inchi": "InChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1", "smiles": "CCC[C@@H](C)C[C@H](N)CC(=O)O"}, {"compound_id": 3218587, "pref_name": "LITHIUM SODIUM 4-[[4-[[4-(2-HYDROXYPROPOXY)PHENYL]AZO]-5-METHOXY-2-METHYLPHENYL]AZO]BENZENESULPHONATE", "inchikey": "MAHDCBXZMPBGGX-UHFFFAOYSA-M", "inchi": "InChI=1/C23H24N4O6S.Li.Na/c1-15-12-22(27-25-17-4-8-19(9-5-17)33-14-16(2)28)23(32-3)13-21(15)26-24-18-6-10-20(11-7-18)34(29,30)31;;/h4-13,16,28H,14H2,1-3H3,(H,29,30,31);;/q;2*+1/p-1", "smiles": "[Li+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(OC)C(N=NC3=CC=C(OCC(O)C)C=C3)=CC2C)C=C1"}, {"compound_id": 3454643, "pref_name": "5-(4-BROMOPHENYLIMINO)-3,4-DIMETHYL-1,3,4-THIADIAZOLIDIN-2-ONE", "inchikey": "OCOQQWUDKHLFIE-XFXZXTDPSA-N", "inchi": "InChI=1S/C10H10BrN3OS/c1-13-9(16-10(15)14(13)2)12-8-5-3-7(11)4-6-8/h3-6H,1-2H3/b12-9-", "smiles": "CN1N(C)\\C(=N\\c2ccc(Br)cc2)\\SC1=O"}, {"compound_id": 3261763, "pref_name": "PASPALICINE", "inchikey": "HSFKQYJRJBEWKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3", "smiles": "CC1(C)OC23CCC4(C)C(CCC5CC6=C(NC7=CC=CC=C67)C45C)C2=CC(=O)C1O3"}, {"compound_id": 3454668, "pref_name": "METHYL CIS-FERULATE", "inchikey": "AUJXJFHANFIVKH-XQRVVYSFSA-N", "inchi": "InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4-", "smiles": "COC(=O)\\C=C/c1ccc(O)c(OC)c1"}, {"compound_id": 3443037, "pref_name": "10-(3'-N-PYRROLIDINOPROPYL)-1,3-DIMETHYL-10H-ACRIDINONE", "inchikey": "JQMVVELTAKJVQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O/c1-16-14-17(2)21-20(15-16)24(13-7-12-23-10-5-6-11-23)19-9-4-3-8-18(19)22(21)25/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3", "smiles": "Cc1cc(C)c2C(=O)c3ccccc3N(CCCN4CCCC4)c2c1"}, {"compound_id": 3196513, "pref_name": "2-(DIETHYLAMINO)ETHANETHIOL", "inchikey": "YBDSNEVSFQMCTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NS/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3", "smiles": "CCN(CC)CCS"}, {"compound_id": 3196895, "pref_name": "2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHYL BENZOATE", "inchikey": "SQOOCOWOFKBMOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5/c14-6-7-16-8-9-17-10-11-18-13(15)12-4-2-1-3-5-12/h1-5,14H,6-11H2", "smiles": "OCCOCCOCCOC(=O)c1ccccc1"}, {"compound_id": 3234423, "pref_name": "5,6-METHYLENEDIOXY-1-INDANONE", "inchikey": "LKLNTTMWFRNYLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O3/c11-8-2-1-6-3-9-10(4-7(6)8)13-5-12-9/h3-4H,1-2,5H2", "smiles": "O=C1CCC2=CC3=C(OCO3)C=C12"}, {"compound_id": 3223862, "pref_name": "3-HYDROXYTRIDECANENITRILE", "inchikey": "BMSKXVOVAICYGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25NO/c1-2-3-4-5-6-7-8-9-10-13(15)11-12-14/h13,15H,2-11H2,1H3", "smiles": "N#CCC(O)CCCCCCCCCC"}, {"compound_id": 3244340, "pref_name": "7H-BENZ[DE]ANTHRACEN-7-ONE, 3-BROMO-", "inchikey": "WVECFEIAZAKUNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9BrO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9H", "smiles": "Brc1c2cccc3C(=O)c4ccccc4c(cc1)c23"}, {"compound_id": 3207477, "pref_name": "2-PROPANONE, 1-(1-CYCLOHEXEN-1-YL)-", "inchikey": "RDOUKLWMBUMPIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-8(10)7-9-5-3-2-4-6-9/h5H,2-4,6-7H2,1H3", "smiles": "CC(=O)CC1=CCCCC1"}, {"compound_id": 3194171, "pref_name": "2-BROMO-2-METHYLPROPIONYL BROMIDE", "inchikey": "YOCIJWAHRAJQFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Br2O/c1-4(2,6)3(5)7/h1-2H3", "smiles": "CC(C)(Br)C(Br)=O"}, {"compound_id": 2128049, "pref_name": "RIDAFOROLIMUS", "inchikey": "BUROJSBIWGDYCN-GAUTUEMISA-N", "inchi": "InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1", "smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C"}, {"compound_id": 3449658, "pref_name": "DESOXYHEMIGOSSYPOL", "inchikey": "UACUHHDLYFQIDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3", "smiles": "CC(C)c1c(O)c(O)c2COc3cc(C)cc1c23"}, {"compound_id": 3221021, "pref_name": "2',3'-O-ISOPROPYLIDENE-5'-O-TRITYLINOSINE", "inchikey": "KCWRKFVKIDINBP-UHFFFAOYSA-N", "inchi": "InChI=1/C32H30N4O5/c1-31(2)40-26-24(39-30(27(26)41-31)36-20-35-25-28(36)33-19-34-29(25)37)18-38-32(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24,26-27,30H,18H2,1-2H3,(H,33,34,37)", "smiles": "O=C1NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6)C7OC(OC37)(C)C"}, {"compound_id": 3229782, "pref_name": "ETHYL(2-NAPHTHYL)AMINE", "inchikey": "AHEJURHRYJPYST-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2H2,1H3", "smiles": "CCNc1ccc2ccccc2c1"}, {"compound_id": 3254589, "pref_name": "3-CHLORO-4-(DICHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE", "inchikey": "WNTRMRXAGJOLCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Cl3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H", "smiles": "OC1OC(=O)C(Cl)=C1C(Cl)Cl"}, {"compound_id": 3212565, "pref_name": "N-PHENYL-1,3,5-TRIAZINE-2,4-DIAMINEMONOHYDROCHLORIDE", "inchikey": "YMFGJWGABDOFID-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9N5/c10-8-11-6-12-9(14-8)13-7-4-2-1-3-5-7/h1-6H,(H3,10,11,12,13,14)", "smiles": "N=1C=NC(=NC1N)NC=2C=CC=CC2"}, {"compound_id": 3445508, "pref_name": "N-ACETYL-4-[3-(4-CHLOROPHENYL)-5-(2,5-DIMETHOXYPHENYL)PYRAZOL-1-YL]BENZENESULFON-AMIDE", "inchikey": "YNWHICWLXCJMSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22ClN3O5S/c1-16(30)28-35(31,32)21-11-8-19(9-12-21)29-24(22-14-20(33-2)10-13-25(22)34-3)15-23(27-29)17-4-6-18(26)7-5-17/h4-15H,1-3H3,(H,28,30)", "smiles": "COc1ccc(OC)c(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)NC(=O)C)c4ccc(Cl)cc4"}, {"compound_id": 3456517, "pref_name": "2-(P-TOLYLOXYMETHYL)-5H-[1,3,4]THIADIAZOLO[2,3-B]QUINAZOLIN-5-ONE", "inchikey": "JDNRALNYJDZPQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O2S/c1-11-6-8-12(9-7-11)22-10-15-19-20-16(21)13-4-2-3-5-14(13)18-17(20)23-15/h2-9H,10H2,1H3", "smiles": "Cc1ccc(OCC2=NN3C(=Nc4ccccc4C3=O)S2)cc1"}, {"compound_id": 3455093, "pref_name": "2-((BENZO[D][1,3]DIOXOL-5-YLOXY)METHYL)-1-METHYL-1H-BENZO[D]IMIDAZOLE", "inchikey": "UEMTYOSMRHYJHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O3/c1-18-13-5-3-2-4-12(13)17-16(18)9-19-11-6-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3", "smiles": "Cn1c(COc2ccc3OCOc3c2)nc4ccccc14"}, {"compound_id": 3440968, "pref_name": "12-ISOBUTYRYL-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "WIQYKJKCQRTHRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4O2/c1-10(2)14(21)20-12-8-16(3,19-15(20)18-9-17)22-13-7-5-4-6-11(12)13/h4-7,10,12H,8H2,1-3H3,(H,18,19)", "smiles": "CC(C)C(=O)N1C2CC(C)(N/C/1=N\\C#N)Oc3ccccc23"}, {"compound_id": 3206350, "pref_name": "2-ACETYLBENZO[B]THIOPHENE", "inchikey": "SGSGCQGCVKWRNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3", "smiles": "CC(=O)c1cc2c(s1)cccc2"}, {"compound_id": 3261526, "pref_name": "ACETAMIDE, N-[4,5-DIMETHYL-2-(1-OXOHEXYL)PHENYL]-", "inchikey": "WIFQUPAMUDHOHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-5-6-7-8-16(19)14-9-11(2)12(3)10-15(14)17-13(4)18/h9-10H,5-8H2,1-4H3,(H,17,18)", "smiles": "CCCCCC(=O)C1=CC(=C(C=C1NC(=O)C)C)C"}, {"compound_id": 3249852, "pref_name": "3'-ACETYL-4'-HYDROXYBUTYRANILIDE", "inchikey": "FGWZEOPEZISTTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7,15H,3-4H2,1-2H3,(H,13,16)", "smiles": "CCCC(=O)Nc1ccc(O)c(c1)C(C)=O"}, {"compound_id": 3451682, "pref_name": "3-CHLORO-4-(2-MERCAPTOQUINOLIN-3-YL)-1-O-TOLYLAZETIDIN-2-ONE", "inchikey": "URQIQESVWAFLKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN2OS/c1-11-6-2-5-9-15(11)22-17(16(20)19(22)23)13-10-12-7-3-4-8-14(12)21-18(13)24/h2-10,16-17H,1H3,(H,21,24)", "smiles": "Cc1ccccc1N2C(C(Cl)C2=O)c3cc4ccccc4nc3S"}, {"compound_id": 3231383, "pref_name": "BIS(P-CHLOROPHENYL)PHENYLPHOSPHINE OXIDE", "inchikey": "FOIPESFJJNAWLG-UHFFFAOYSA-N", "inchi": "InChI=1/C18H13Cl2OP/c19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H", "smiles": "O=P(C=1C=CC=CC1)(C2=CC=C(Cl)C=C2)C3=CC=C(Cl)C=C3"}, {"compound_id": 3236062, "pref_name": "TETRALEAD TRIOXIDE SULPHATE", "inchikey": "BWBGRFBYYWMPNM-UHFFFAOYSA-L", "inchi": "InChI=1S/H2O4S.3O.4Pb.2H/c1-5(2,3)4;;;;;;;;;/h(H2,1,2,3,4);;;;;;;;;/q;;;;;;;+2;;/p-2", "smiles": "[PbH2++].O=[Pb].O=[Pb].O=[Pb].[O-]S([O-])(=O)=O"}, {"compound_id": 3249461, "pref_name": "DECYL BUTYRATE", "inchikey": "PUCQHFICPFUPKW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h3-13H2,1-2H3", "smiles": "O=C(OCCCCCCCCCC)CCC"}, {"compound_id": 3437704, "pref_name": "7-CHLORO-4-((DIMETHYLAMINO)METHYL)-3,4-DIHYDROBENZO[B]OXEPIN-5(2H)-ONE", "inchikey": "HWCODPOCDUCBGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16ClNO2/c1-15(2)8-9-5-6-17-12-4-3-10(14)7-11(12)13(9)16/h3-4,7,9H,5-6,8H2,1-2H3", "smiles": "CN(C)CC1CCOc2ccc(Cl)cc2C1=O"}, {"compound_id": 3247065, "pref_name": "UREA, N-(4-CHLOROPHENYL)-N'-METHYL- (9CI)", "inchikey": "XOXCBXRQHPLFNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN2O/c1-10-8(12)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12)", "smiles": "CNC(=O)NC1=CC=C(Cl)C=C1;CNC(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3197825, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-5-CARBOXYLIC ACID", "inchikey": "FORBXGROTPOMEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5BrClN3O2/c10-7-4-6(9(15)16)14(13-7)8-5(11)2-1-3-12-8/h1-4H,(H,15,16)", "smiles": "OC(=O)c1cc(Br)nn1-c1ncccc1Cl"}, {"compound_id": 2320234, "pref_name": "AZLOCILLIN", "inchikey": "JTWOMNBEOCYFNV-NFFDBFGFSA-N", "inchi": "InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O"}, {"compound_id": 3451637, "pref_name": "TAXUSABIETANE A", "inchikey": "YUGJHEXCGCZVTH-BTYIYWSLSA-N", "inchi": "InChI=1S/C21H28O4/c1-11(2)12-9-13-14(22)10-15-20(3,4)16(23)7-8-21(15,5)17(13)18(24)19(12)25-6/h9,11,15,24H,7-8,10H2,1-6H3/t15-,21-/m0/s1", "smiles": "COc1c(O)c2c(cc1C(C)C)C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C"}, {"compound_id": 3198084, "pref_name": "TALASTINE", "inchikey": "LCAAMXMULMCKLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3", "smiles": "[H+].[Cl-].CN(C)CCN1N=C(Cc2ccccc2)c3ccccc3C1=O"}, {"compound_id": 3242262, "pref_name": "D-SEDOHEPTULOSE 7-PHOSPHATE", "inchikey": "CBIDVWSRUUODHL-QTSLKERKSA-N", "inchi": "InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4-,5-,6+,7?/m1/s1", "smiles": "C(C1C(C(C(C(O1)(CO)O)O)O)O)OP(=O)(O)O"}, {"compound_id": 3231715, "pref_name": "DODECANE, 1-ISOCYANATO-", "inchikey": "YIDSTEJLDQMWBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3", "smiles": "CCCCCCCCCCCCN=C=O"}, {"compound_id": 3457057, "pref_name": "6-(BENZYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "PZSBZKSRAZYEKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO3S2/c1-19(15,16)17-12-8-5-9-13(14-12)18-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3", "smiles": "CS(=O)(=O)Oc1cccc(SCc2ccccc2)n1"}, {"compound_id": 3206320, "pref_name": "2-THIOPHENEACETIC ACID", "inchikey": "SMJRBWINMFUUDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)", "smiles": "OC(=O)Cc1cccs1"}, {"compound_id": 3452781, "pref_name": "(2R,3R)-2,3-DIBENZYLSUCCINIC ACID", "inchikey": "UUTKSMWBUAJELT-HZPDHXFCSA-N", "inchi": "InChI=1S/C18H18O4/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1", "smiles": "OC(=O)[C@H](Cc1ccccc1)[C@@H](Cc2ccccc2)C(=O)O"}, {"compound_id": 3450891, "pref_name": "2-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYLIMINO]-5-CHLORO-7-METHOXY-2H-1,2,4-THIADIAZOLO[2,3-A]PYRIMIDINE", "inchikey": "JOCJQJQYOAESQS-XLNRJJMWSA-N", "inchi": "InChI=1S/C17H10Cl3N5O3S/c1-7-13(14(24-28-7)9-4-3-8(18)5-10(9)19)15(26)22-17-23-16-21-11(20)6-12(27-2)25(16)29-17/h3-6H,1-2H3/b22-17-", "smiles": "COC1=CC(=NC2=N\\C(=N\\C(=O)c3c(C)onc3c4ccc(Cl)cc4Cl)\\SN12)Cl"}, {"compound_id": 3435428, "pref_name": "N-(2-(2-BENZYLHYDRAZINECARBONYL)-4-CHLORO-6-METHYLPHENYL)PIVALAMIDE", "inchikey": "WTZSFFZVLLPEDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3O2/c1-13-10-15(21)11-16(17(13)23-19(26)20(2,3)4)18(25)24-22-12-14-8-6-5-7-9-14/h5-11,22H,12H2,1-4H3,(H,23,26)(H,24,25)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccccc2)c1NC(=O)C(C)(C)C"}, {"compound_id": 3261501, "pref_name": "FLUMIOXAZIN", "inchikey": "FOUWCSDKDDHKQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2", "smiles": "Fc1cc2OCC(=O)N(CC#C)c2cc1N1C(=O)C2=C(CCCC2)C1=O"}, {"compound_id": 3234540, "pref_name": "2-HEXYNE", "inchikey": "MELUCTCJOARQQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3", "smiles": "CCCC#CC"}, {"compound_id": 3434087, "pref_name": "3-MESITYL-2-OXO-1-OXASPIRO[4.4]NON-3-EN-4-YL-2-[(4-BROMOPHENYL)(ETHYL)AMINO]-2-OXOACETATE", "inchikey": "XBBROKLFKKUDNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28BrNO5/c1-5-29(20-10-8-19(28)9-11-20)24(30)26(32)33-23-22(21-17(3)14-16(2)15-18(21)4)25(31)34-27(23)12-6-7-13-27/h8-11,14-15H,5-7,12-13H2,1-4H3", "smiles": "CCN(C(=O)C(=O)OC1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C)c4ccc(Br)cc4"}, {"compound_id": 3459696, "pref_name": "1,4-BIS(7-FLUORO-10H-BENZO[B]PYRIDO[2,3-E][1,4]THIAZIN-10-YL]BUTANE", "inchikey": "KLCRCMUXZXSLNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20F2N4S2/c27-17-7-9-19-23(15-17)33-21-5-3-11-29-25(21)31(19)13-1-2-14-32-20-10-8-18(28)16-24(20)34-22-6-4-12-30-26(22)32/h3-12,15-16H,1-2,13-14H2", "smiles": "Fc1ccc2N(CCCCN3c4ccc(F)cc4Sc5cccnc35)c6ncccc6Sc2c1"}, {"compound_id": 3444486, "pref_name": "4-(3-(N-(5-(N-(4-(ETHYLSULFONYL)PHENYL)SULFAMOYL)NAPHTHALEN-1-YL)-1,1,1-TRIFLUOROMETHYLSULFONAMIDO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "QJDHLGSDAYDEDS-LDADJPATSA-N", "inchi": "InChI=1S/C32H27F3N2O11S3/c1-4-49(41,42)24-15-13-23(14-16-24)36-50(43,44)30-10-6-7-25-26(30)8-5-9-27(25)37(51(45,46)32(33,34)35)31(40)18-12-22-11-17-28(47-20(2)38)29(19-22)48-21(3)39/h5-19,36H,4H2,1-3H3/b18-12+", "smiles": "CCS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3c(cccc23)N(C(=O)\\C=C\\c4ccc(OC(=O)C)c(OC(=O)C)c4)S(=O)(=O)C(F)(F)F)cc1"}, {"compound_id": 3238440, "pref_name": "ETHYL [2-[[(2-HYDROXYETHYL)AMINO]CARBONYL]PHENYL]CARBAMATE", "inchikey": "BHYOHZBTLABFEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O4/c1-2-18-12(17)14-10-6-4-3-5-9(10)11(16)13-7-8-15/h3-6,15H,2,7-8H2,1H3,(H,13,16)(H,14,17)", "smiles": "O=C(OCC)NC=1C=CC=CC1C(=O)NCCO"}, {"compound_id": 3223291, "pref_name": "3-(METHYLTHIO)PROPANAL", "inchikey": "CLUWOWRTHNNBBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3", "smiles": "CSCCC=O"}, {"compound_id": 3429799, "pref_name": "3,3'-(FURAN-2-YLMETHYLENE)BIS(4-HYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "DPCBACPQYAAEEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14O7/c24-20-12-6-1-3-8-14(12)29-22(26)18(20)17(16-10-5-11-28-16)19-21(25)13-7-2-4-9-15(13)30-23(19)27/h1-11,17,24-25H", "smiles": "OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4occc4)C(=O)Oc5ccccc15"}, {"compound_id": 3252181, "pref_name": "BACILYSIN", "inchikey": "XFOUAXMJRHNTOP-ZABDLSDTSA-N", "inchi": "InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6+,7-,9+,10-/m0/s1", "smiles": "C[C@@H](C(=O)N[C@@H](C[C@H]1CCC(=O)[C@H]2[C@@H]1O2)C(=O)O)N"}, {"compound_id": 3428963, "pref_name": "2,5-DI(PYRROLIDIN-1-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "GYUIXAPAIDKHJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O2/c17-13-10-12(16-7-3-4-8-16)14(18)9-11(13)15-5-1-2-6-15/h9-10H,1-8H2", "smiles": "O=C1C=C(N2CCCC2)C(=O)C=C1N3CCCC3"}, {"compound_id": 3204369, "pref_name": "1-NITROANTHRAQUINONE", "inchikey": "YCANAXVBJKNANM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7NO4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h1-7H", "smiles": "[O-][N+](=O)c1c2C(=O)c3c(cccc3)C(=O)c2ccc1"}, {"compound_id": 3206918, "pref_name": "2-((5-ISOCYANATO-2-METHYLPHENYL)METHYL)-M-PHENYLENE DIISOCYANATE", "inchikey": "RYDGVOWJTFTKDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N3O3/c1-12-5-6-14(18-9-21)7-13(12)8-15-16(19-10-22)3-2-4-17(15)20-11-23/h2-7H,8H2,1H3", "smiles": "Cc1c(Cc2c(cccc2N=C=O)N=C=O)cc(cc1)N=C=O"}, {"compound_id": 3457187, "pref_name": "5-((2-(((1-(2-CHLOROPHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)(METHOXY)METHYL)-3-METHYLISOXAZOLE", "inchikey": "LBIGQKOWEACURY-CLKIXKSOSA-N", "inchi": "InChI=1S/C21H20ClN3O2/c1-14-12-20(27-25-14)21(26-3)18-10-5-4-8-16(18)13-23-24-15(2)17-9-6-7-11-19(17)22/h4-13,21H,1-3H3/b23-13+,24-15+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3ccccc3Cl"}, {"compound_id": 3239558, "pref_name": "1-ETHYNLCYCLOHEXYL ISOBUTYRATE", "inchikey": "XORMBOZPLKMQMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-4-12(8-6-5-7-9-12)14-11(13)10(2)3/h1,10H,5-9H2,2-3H3", "smiles": "CC(C)C(=O)OC1(CCCCC1)C#C"}, {"compound_id": 3256548, "pref_name": "2-ETHYLHEXANOIC ACID, ZIRCONIUM SALT", "inchikey": "RIYRDRZNXDRTIL-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H16O2.Zr/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2", "smiles": "[Zr+2].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-]"}, {"compound_id": 3456047, "pref_name": "DITHYMOL PHOSPHOROTHIONATE", "inchikey": "NALQOUJAAAYFAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H31O3PS/c1-8-23-26(27,24-21-13-17(6)9-11-19(21)15(2)3)25-22-14-18(7)10-12-20(22)16(4)5/h9-16H,8H2,1-7H3", "smiles": "CCOP(=S)(Oc1cc(C)ccc1C(C)C)Oc2cc(C)ccc2C(C)C"}, {"compound_id": 3445764, "pref_name": "5'-AMINO-4-ETHOXY-1,1':3',1''-TERPHENYL", "inchikey": "SHRPSSKFFVMJCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO/c1-2-22-20-10-8-16(9-11-20)18-12-17(13-19(21)14-18)15-6-4-3-5-7-15/h3-14H,2,21H2,1H3", "smiles": "CCOc1ccc(cc1)c2cc(N)cc(c2)c3ccccc3"}, {"compound_id": 3261336, "pref_name": "PARSONSINE", "inchikey": "MPPSDVYCCOJJIB-QCNRXRGQSA-N", "inchi": "InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16-,18-,21+,22+/m1/s1", "smiles": "C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)O"}, {"compound_id": 3198161, "pref_name": "3-[2-(DIMETHYLAMINO)ETHOXY]-N,N-DIMETHYLPROPYLAMINE", "inchikey": "QEOGKTCJGDHZDW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H22N2O/c1-10(2)6-5-8-12-9-7-11(3)4/h5-9H2,1-4H3", "smiles": "O(CCN(C)C)CCCN(C)C"}, {"compound_id": 3203751, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(4-CHLORO-2-METHYLPHENYL)AZO]-N-(2-ETHOXYPHENYL)-3-HYDROXY-", "inchikey": "PBZAQXHQPHZWIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22ClN3O3/c1-3-33-23-11-7-6-10-22(23)28-26(32)20-15-17-8-4-5-9-19(17)24(25(20)31)30-29-21-13-12-18(27)14-16(21)2/h4-15,31H,3H2,1-2H3,(H,28,32)/b30-29+", "smiles": "CCOc1c(NC(=O)c2cc3ccccc3c(N=Nc3c(C)cc(Cl)cc3)c2O)cccc1"}, {"compound_id": 3250186, "pref_name": "DIPROPYL SULFOXIDE", "inchikey": "BQCCJWMQESHLIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14OS/c1-3-5-8(7)6-4-2/h3-6H2,1-2H3", "smiles": "CCCS(=O)CCC"}, {"compound_id": 3238013, "pref_name": "BENZYL (Z,Z)-8,8-DIBUTYL-3,6,10-TRIOXO-1-PHENYL-2,7,9-TRIOXA-8-STANNATRIDECA-4,11-DIEN-13-OATE", "inchikey": "TUALPPJDVFLVNQ-KUAKSMGGSA-L", "inchi": "InChI=1/2C11H10O4.2C4H9.Sn/c2*12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9;2*1-3-4-2;/h2*1-7H,8H2,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC30H36O8Sn/c1-3-5-21-39(22-6-4-2,37-29(33)19-17-27(31)35-23-25-13-9-7-10-14-25)38-30(34)20-18-28(32)36-24-26-15-11-8-12-16-26/h7-20H,3-6,21-24H2,1-2H3", "smiles": "O=C(OCC=1C=CC=CC1)C=CC(=O)O[Sn](OC(=O)C=CC(=O)OCC=2C=CC=CC2)(CCCC)CCCC"}, {"compound_id": 3217668, "pref_name": "2-ETHOXY-1-METHYLETHYL ACETATE", "inchikey": "LIPRQQHINVWJCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-4-9-5-6(2)10-7(3)8/h6H,4-5H2,1-3H3", "smiles": "CCOCC(C)OC(C)=O"}, {"compound_id": 3451291, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(6-METHOXYBENZO[D]THIAZOL-2-YL)ACETAMIDE", "inchikey": "SLWFBJXZKSXGKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H42N8O2S/c1-20-12-21(2)17-40(16-20)31-37-30(38-32(39-31)41-18-22(3)13-23(4)19-41)24-6-8-25(9-7-24)34-15-29(42)36-33-35-27-11-10-26(43-5)14-28(27)44-33/h6-11,14,20-23,34H,12-13,15-19H2,1-5H3,(H,35,36,42)", "smiles": "COc1ccc2nc(NC(=O)CNc3ccc(cc3)c4nc(nc(n4)N5CC(C)CC(C)C5)N6CC(C)CC(C)C6)sc2c1"}, {"compound_id": 3196660, "pref_name": "HEPTANE, 5-ETHYL-2-METHYL-", "inchikey": "DGEMPTLPTFNEHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22/c1-5-10(6-2)8-7-9(3)4/h9-10H,5-8H2,1-4H3", "smiles": "CCC(CC)CCC(C)C"}, {"compound_id": 3239556, "pref_name": "2-AMINOANTHRACENE", "inchikey": "YCSBALJAGZKWFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2", "smiles": "NC1=CC2=CC3=CC=CC=C3C=C2C=C1"}, {"compound_id": 3212398, "pref_name": "2,4-DIMETHYL-2-(4-METHYL-3-PENTENYL)-1,3-DIOXANE", "inchikey": "CUALKFUPFIXKCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-10(2)6-5-8-12(4)13-9-7-11(3)14-12/h6,11H,5,7-9H2,1-4H3", "smiles": "O1CCC(OC1(C)CCC=C(C)C)C"}, {"compound_id": 3260063, "pref_name": "SUCCINIMIDO (S)-2-[(TERT-BUTOXYCARBONYL)AMINO]-4-(METHYLTHIO)BUTYRATE", "inchikey": "PCZJWSPKNYONIM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N2O6S/c1-14(2,3)21-13(20)15-9(7-8-23-4)12(19)22-16-10(17)5-6-11(16)18/h9H,5-8H2,1-4H3,(H,15,20)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)ON1C(=O)CCC1=O)CCSC"}, {"compound_id": 3209313, "pref_name": "THIOETHYLENE GLYCOL BIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMATE)", "inchikey": "VFBJXXJYHWLXRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3", "smiles": "CC(C)(C)c1cc(CCC(=O)OCCSCCOC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C"}, {"compound_id": 3246262, "pref_name": "3-METHYLENEINDOLENINE", "inchikey": "BCNUXXXHEIUHJB-UHFFFAOYSA-O", "inchi": "InChI=1S/C9H7N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H2/p+1", "smiles": "C=C1C=[NH+]c2ccccc12"}, {"compound_id": 2324185, "pref_name": "CIPROFLOXACIN HYDROCHLORIDE", "inchikey": "DIOIOSKKIYDRIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FN3O3.ClH/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;/h7-10,19H,1-6H2,(H,23,24);1H", "smiles": "Cl.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O"}, {"compound_id": 3253738, "pref_name": "(S)-4-METHYLHEX-5-ENAL", "inchikey": "ONNBZNJCHJAMQS-SSDOTTSWSA-N", "inchi": "InChI=1S/C7H12O/c1-3-7(2)5-4-6-8/h3,6-7H,1,4-5H2,2H3/t7-/m1/s1", "smiles": "C[C@@H](CCC=O)C=C"}, {"compound_id": 3454684, "pref_name": "(E)-2-(2-((2-ISOPROPOXYPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "XYUGOYQKHMJQST-ZBJSNUHESA-N", "inchi": "InChI=1S/C20H24N2O4/c1-14(2)26-18-12-8-7-11-17(18)25-13-15-9-5-6-10-16(15)19(22-24-4)20(23)21-3/h5-12,14H,13H2,1-4H3,(H,21,23)/b22-19+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccccc2OC(C)C"}, {"compound_id": 3211371, "pref_name": "5-DIETHYLAMINO-2-NITROSOPHENOL", "inchikey": "NXYYRSJPSPRDEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-3-12(4-2)8-5-6-9(11-14)10(13)7-8/h5-7,13H,3-4H2,1-2H3", "smiles": "CN(C)c1ccc(N=O)c(O)c1"}, {"compound_id": 3251672, "pref_name": "2-METHYLBUT-3-YN-1-OL", "inchikey": "QDLPJHIEFRSZJK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O/c1-3-5(2)4-6/h1,5-6H,4H2,2H3", "smiles": "C#CC(C)CO"}, {"compound_id": 3238362, "pref_name": "3-BROMODIHYDRO-3-METHYLFURAN-2(3H)-ONE", "inchikey": "MXEVTHILFFSWOG-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7BrO2/c1-5(6)2-3-8-4(5)7/h2-3H2,1H3", "smiles": "O=C1OCCC1(Br)C"}, {"compound_id": 3219399, "pref_name": "6,6'-DIMETHYLUNDECANE", "inchikey": "ZFOODCBUKSMZBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28/c1-5-7-9-11-13(3,4)12-10-8-6-2/h5-12H2,1-4H3", "smiles": "CCCCCC(C)(C)CCCCC"}, {"compound_id": 3220400, "pref_name": "4-HYDROXYTOLBUTAMIDE", "inchikey": "SJRHYONYKZIRPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)", "smiles": "CCCCN=C(NS(=O)(=O)c1ccc(cc1)CO)O"}, {"compound_id": 3229510, "pref_name": "SOLADULCIDINE", "inchikey": "XYNPYHXGMWJBLV-MFRNJXNGSA-N", "smiles": "C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1"}, {"compound_id": 3449492, "pref_name": "(+)-(R)-1-(2-BROMOPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "XTZJACNMLRGLOX-LLVKDONJSA-N", "inchi": "InChI=1S/C15H15BrN2O/c1-11(12-7-3-2-4-8-12)17-15(19)18-14-10-6-5-9-13(14)16/h2-11H,1H3,(H2,17,18,19)/t11-/m1/s1", "smiles": 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"InChI=1S/C15H8BrClN2O2/c16-8-1-3-9(4-2-8)19-13-12(17)14(20)10-5-6-18-7-11(10)15(13)21/h1-7,19H", "smiles": "ClC1=C(Nc2ccc(Br)cc2)C(=O)c3cnccc3C1=O"}, {"compound_id": 3445357, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 4-PENTYLBENZOATE", "inchikey": "XDCNPPHUVANSEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO4/c1-2-3-4-7-16-10-12-17(13-11-16)22(26)27-15-14-23-20(24)18-8-5-6-9-19(18)21(23)25/h5-6,8-13H,2-4,7,14-15H2,1H3", "smiles": "CCCCCc1ccc(cc1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3432531, "pref_name": "PHENETHYL PROPIONATE", "inchikey": "HVGZQCSMLUDISR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "smiles": "CCC(=O)OCCc1ccccc1"}, {"compound_id": 3220171, "pref_name": "6-ISOPROPYL-3-METHYLCYCLOHEXEN-1-YL ACETATE", "inchikey": "FJUUBJPVVOEJMG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h7-9,11H,5-6H2,1-4H3", "smiles": "O=C(OC1=CC(C)CCC1C(C)C)C"}, {"compound_id": 3256190, "pref_name": "2-METHYLGLUTARIC ACID", "inchikey": "AQYCMVICBNBXNA-BYPYZUCNSA-N", "inchi": "InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1", "smiles": "C[C@@H](CCC([O-])=O)C([O-])=O"}, {"compound_id": 3229881, "pref_name": "{(PROPANE-2,2-DIYL)BIS[(4,1-PHENYLENE)OXY]PROPANE-3,1-DIYL} BIS(2-METHYLPROP-2-ENOATE)", "inchikey": "OPZLDVPRAIERSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H36O6/c1-21(2)27(30)34-19-7-17-32-25-13-9-23(10-14-25)29(5,6)24-11-15-26(16-12-24)33-18-8-20-35-28(31)22(3)4/h9-16H,1,3,7-8,17-20H2,2,4-6H3", "smiles": "CC(=C)C(=O)OCCCOc1ccc(cc1)C(C)(C)c1ccc(OCCCOC(=O)C(C)=C)cc1"}, {"compound_id": 3455889, "pref_name": "(E)-N-METHOXY-2-(5-METHYL-1,3,4-THIADIAZOL-2-YLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "NFODORTXEXVNPW-LFYBBSHMSA-N", "inchi": "InChI=1S/C7H7N5O2S/c1-4-10-11-7(15-4)9-6(13)5(3-8)12-14-2/h1-2H3,(H,9,11,13)/b12-5+", "smiles": "CO\\N=C(/C#N)\\C(=O)Nc1nnc(C)s1"}, {"compound_id": 3443345, "pref_name": "1-[6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(3-NITROPHENYL)THIOUREA", "inchikey": "PYGWSISVXBJPKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN5O5S/c23-17-10-15-19(14-5-2-6-24-18(14)17)27(7-8-29)11-16(20(15)30)21(31)26-22(34)25-12-3-1-4-13(9-12)28(32)33/h1-6,9-11,29H,7-8H2,(H2,25,26,31,34)", "smiles": "OCCN1C=C(C(=O)NC(=S)Nc2cccc(c2)[N+](=O)[O-])C(=O)c3cc(Cl)c4ncccc4c13"}, {"compound_id": 3259708, "pref_name": "THEVETIN C", "inchikey": "GRAPNMOWHGCRLX-PPVIYJMXSA-N", "smiles": "C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@@]4(CC[C@@H]5[C@@]7(CC(=O)OC7)OC6)O)C)O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O"}, {"compound_id": 3434187, "pref_name": "3-DECYL-2,5-DIMETHOXYCYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "VZGSLVCHRXFONA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O4/c1-4-5-6-7-8-9-10-11-12-14-17(20)16(21-2)13-15(19)18(14)22-3/h13H,4-12H2,1-3H3", "smiles": "CCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O"}, {"compound_id": 3453021, "pref_name": "3-CARBOXAMIDO-8-CHLORO-2-(4-ETHYLPIPERAZIN-1-YL)-4-OXO-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE", "inchikey": "WNVABJMTCBOFME-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClN5O2S/c1-2-21-5-7-22(8-6-21)15-13(14(19)24)16(25)23-11-4-3-10(18)9-12(11)26-17(23)20-15/h3-4,9H,2,5-8H2,1H3,(H2,19,24)", "smiles": "CCN1CCN(CC1)C2=C(C(=O)N)C(=O)N3C(=N2)Sc4cc(Cl)ccc34"}, {"compound_id": 3448629, "pref_name": "(2-(2-FLUOROPHENYLIMINO)THIAZOLIDINE-4,4-DIYL)DIMETHANOL", "inchikey": "PHCLBJBLBOFBBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13FN2O2S/c12-8-3-1-2-4-9(8)13-10-14-11(5-15,6-16)7-17-10/h1-4,15-16H,5-7H2,(H,13,14)", "smiles": "OCC1(CO)CS\\C(=N/c2ccccc2F)\\N1"}, {"compound_id": 3257262, "pref_name": "LEIOPYRROLE", "inchikey": "DQIUUHJEYNMMLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N2O/c1-4-24(5-2)17-18-26-23-14-10-9-13-22(23)25-19(3)15-16-21(25)20-11-7-6-8-12-20/h6-16H,4-5,17-18H2,1-3H3", "smiles": "CCN(CC)CCOc1ccccc1n2c(C)ccc2c3ccccc3"}, {"compound_id": 3257352, "pref_name": "2-PHENYLCYCLOHEXANONE", "inchikey": "DRLVMOAWNVOSPE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2", "smiles": "O=C1CCCCC1C=2C=CC=CC2"}, {"compound_id": 3235493, "pref_name": "[2,3,5-TRIHYDROXY-4,6-DI(OCTADECANOYLOXY)HEXYL] OCTADECANOATE", "inchikey": "OIPULUQKRXSPPS-UHFFFAOYSA-N", "inchi": "InChI=1/C60H116O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(63)67-52-54(61)59(66)60(69-58(65)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(62)53-68-57(64)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59-62,66H,4-53H2,1-3H3", "smiles": "O=C(OCC(O)C(O)C(OC(=O)CCCCCCCCCCCCCCCCC)C(O)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3193672, "pref_name": "2-[[(1,3-DIHYDRO-1,3-DIMETHYL-2H-BENZIMIDAZOL-2-YLIDENE)METHYL]AZO]-3-METHYLBENZOTHIAZOLIUM METHYL SULPHATE", "inchikey": "SQKKZLOTNDUUEU-UHFFFAOYSA-M", "inchi": "InChI=1/C18H18N5S.CH4O4S/c1-21-13-8-4-5-9-14(13)22(2)17(21)12-19-20-18-23(3)15-10-6-7-11-16(15)24-18;1-5-6(2,3)4/h4-12H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=S(=O)([O-])OC.N(=NC=1SC=2C=CC=CC2[N+]1C)C=C3N(C=4C=CC=CC4N3C)C"}, {"compound_id": 3237662, "pref_name": "3-ALLYL-1-[2-HYDROXY-1-(HYDROXYMETHYL)-2-(4-NITROPHENYL)ETHYL]THIOUREA", "inchikey": "TWJSRGVAULVARB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17N3O4S/c1-2-7-14-13(21)15-11(8-17)12(18)9-3-5-10(6-4-9)16(19)20/h2-6,11-12,17-18H,1,7-8H2,(H2,14,15,21)", "smiles": "O=[N+]([O-])C1=CC=C(C=C1)C(O)C(NC(=S)NCC=C)CO"}, {"compound_id": 3452174, "pref_name": "2-AMINO-4-(4-NITRO-PHENYL)-6-[4-(2-OXO-2H-CHROMEN-4-YLAMINO)-PHENYL]-NICOTINONITRILE", "inchikey": "PIRWWVKCOAKENZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H17N5O4/c28-15-22-21(16-7-11-19(12-8-16)32(34)35)13-23(31-27(22)29)17-5-9-18(10-6-17)30-24-14-26(33)36-25-4-2-1-3-20(24)25/h1-14,30H,(H2,29,31)", "smiles": "Nc1nc(cc(c2ccc(cc2)[N+](=O)[O-])c1C#N)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3195024, "pref_name": "2-ISOCYANATOETHYL METHACRYLATE", "inchikey": "RBQRWNWVPQDTJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3/c1-6(2)7(10)11-4-3-8-5-9/h1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCCN=C=O"}, {"compound_id": 3209538, "pref_name": "RONACTOLOL", "inchikey": "BPNZFFWEUGGXMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2O4/c1-14(2)21-12-17(23)13-26-19-10-6-16(7-11-19)22-20(24)15-4-8-18(25-3)9-5-15/h4-11,14,17,21,23H,12-13H2,1-3H3,(H,22,24)", "smiles": "COc1ccc(cc1)C(=O)Nc2ccc(OCC(O)CNC(C)C)cc2"}, {"compound_id": 3445780, "pref_name": "(3-(3-CHLOROPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(M-TOLYL)METHANONE", "inchikey": "NQKGJBIBHBLNFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2OS/c1-12-5-3-6-14(9-12)17(22)20-11-13(2)21(18(20)23)16-8-4-7-15(19)10-16/h3-11H,1-2H3", "smiles": "CC1=CN(C(=O)c2cccc(C)c2)C(=S)N1c3cccc(Cl)c3"}, {"compound_id": 3460164, "pref_name": "2-[(OXIRAN-2-YL)METHYLTHIO]-5-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "QZFMMAQKWWXRIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O3S2/c1-9-12-15(25-13(9)14(18)21)19-17(24-8-11-7-23-11)20(16(12)22)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,18,21)", "smiles": "Cc1c(sc2N=C(SCC3CO3)N(C(=O)c12)c4ccccc4)C(=O)N"}, {"compound_id": 3262054, "pref_name": "N-LAURYLDIETHYLENETRIAMINE", "inchikey": "RRHLGOOTLYHTEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H37N3/c1-2-3-4-5-6-7-8-9-10-11-13-18-15-16-19-14-12-17/h18-19H,2-17H2,1H3", "smiles": "CCCCCCCCCCCCNCCNCCN"}, {"compound_id": 3253801, "pref_name": "HEPTANAL", "inchikey": "FXHGMKSSBGDXIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3", "smiles": "CCCCCCC=O"}, {"compound_id": 3437464, "pref_name": "2,4-BIS(P-CHLOROPHENYL)-3-AZABICYCLO[3.3.1]NONAN-9,5'-SPIRO-1',2',4'-TRIAZOLIDINE-3'-THIONE", "inchikey": "OUVALOWJDMPOEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22Cl2N4S/c22-14-8-4-12(5-9-14)18-16-2-1-3-17(21(16)25-20(28)26-27-21)19(24-18)13-6-10-15(23)11-7-13/h4-11,16-19,24,27H,1-3H2,(H2,25,26,28)", "smiles": "Clc1ccc(cc1)C2NC(C3CCCC2C34NNC(=S)N4)c5ccc(Cl)cc5"}, {"compound_id": 3197189, "pref_name": "BENTEMAZOLE", "inchikey": "YIMUZODUAWKOQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N6/c1-2-4-9(5-3-1)8-17-7-6-12-11(17)10-13-15-16-14-10/h1-7H,8H2,(H,13,14,15,16)", "smiles": "C(n1ccnc1c2n[nH]nn2)c3ccccc3"}, {"compound_id": 3213810, "pref_name": "17-HYDROXY-3,6,9,12,15-PENTAOXAHEPTADECYL DECANOATE", "inchikey": "NBKJIDQTILVPCI-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3248647, "pref_name": "2-METHYLPROPAN-2-(2H)OL", "inchikey": "DKGAVHZHDRPRBM-UICOGKGYSA-N", "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i5D", "smiles": "[2H]OC(C)(C)C"}, {"compound_id": 3229994, "pref_name": "ISOUNDECYL NONYL PHTHALATE", "inchikey": "HUALTRQOTJFLAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H46O4/c1-4-5-6-7-9-12-17-22-31-27(29)25-20-15-16-21-26(25)28(30)32-23-18-13-10-8-11-14-19-24(2)3/h15-16,20-21,24H,4-14,17-19,22-23H2,1-3H3", "smiles": "CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC(C)C"}, {"compound_id": 3197287, "pref_name": "5-CHLORO-2'-DEOXYURIDINE", "inchikey": "NJCXGFKPQSFZIB-RRKCRQDMSA-N", "inchi": "InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1", "smiles": "OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(Cl)C(=O)NC2=O"}, {"compound_id": 3256347, "pref_name": "D-GLUCITOL 1,2-BIS(BROMOACETATE)", "inchikey": "RFRGHFUMYKGXTJ-MLTZYSBQSA-N", "inchi": "InChI=1S/C10H16Br2O8/c11-1-7(15)19-4-6(20-8(16)2-12)10(18)9(17)5(14)3-13/h5-6,9-10,13-14,17-18H,1-4H2/t5-,6+,9-,10-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](COC(=O)CBr)OC(=O)CBr"}, {"compound_id": 3431534, "pref_name": "4-CHLORO-2-(3-CHLOROPHENYLCARBAMOYL)PHENYL ETHYLCARBAMATE ", "inchikey": "TXFWUXRACNGVFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2N2O3/c1-2-19-16(22)23-14-7-6-11(18)9-13(14)15(21)20-12-5-3-4-10(17)8-12/h3-9H,2H2,1H3,(H,19,22)(H,20,21)", "smiles": "CCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2cccc(Cl)c2"}, {"compound_id": 3251855, "pref_name": "4-FLUORO-2-HYDROXYCISAPRIDE", "inchikey": "FNNZAZYOQRBQAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29ClFN3O5/c1-31-21-12-17(26)16(24)11-15(21)23(30)27-18-6-8-28(13-22(18)32-2)7-3-9-33-20-5-4-14(25)10-19(20)29/h4-5,10-12,18,22,29H,3,6-9,13,26H2,1-2H3,(H,27,30)", "smiles": "COc1cc(c(cc1C(=NC1CCN(CCCOc2ccc(cc2O)F)CC1OC)O)Cl)N"}, {"compound_id": 3253609, "pref_name": "GLYCINE, N-(2,4-DINITROPHENYL)-", "inchikey": "RQPREKYEHBAOAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)", "smiles": "OC(=O)CNc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3247431, "pref_name": "4-HYDROXYPHENYL BENZOATE", "inchikey": "JFAXJRJMFOACBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9,14H", "smiles": "Oc1ccc(OC(=O)c2ccccc2)cc1"}, {"compound_id": 3244674, "pref_name": "1-PHENYLUREA", "inchikey": "LUBJCRLGQSPQNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)", "smiles": "NC(=O)Nc1ccccc1"}, {"compound_id": 3213231, "pref_name": "ESTRADIOL ISOMER", "inchikey": "VOXZDWNPVJITMN-NZKIEYOBSA-N", "inchi": "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O"}, {"compound_id": 3456522, "pref_name": "2-(5-((2,4-DICHLOROPHENOXY)METHYL)-1,3,4-THIADIAZOL-2-YLAMINO)BENZOIC ACID", "inchikey": "VRDVYHLIEWNMKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl2N3O3S/c17-9-5-6-13(11(18)7-9)24-8-14-20-21-16(25-14)19-12-4-2-1-3-10(12)15(22)23/h1-7H,8H2,(H,19,21)(H,22,23)", "smiles": "OC(=O)c1ccccc1Nc2nnc(COc3ccc(Cl)cc3Cl)s2"}, {"compound_id": 3202900, "pref_name": "BENZOIC ACID, 3-AMINO-4-CHLORO-, HEXADECYL ESTER", "inchikey": "WZPMUDCUMKEHSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)20-16-17-21(24)22(25)19-20/h16-17,19H,2-15,18,25H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(N)c1"}, {"compound_id": 3458805, "pref_name": "3,5-BIS(3,5-DIMETHOXYBENZYLIDENE)PIPERIDIN-4-ONE", "inchikey": "GRJGVIBUFAPUPZ-QJZPKIEXSA-N", "inchi": "InChI=1S/C23H25NO5/c1-26-19-7-15(8-20(11-19)27-2)5-17-13-24-14-18(23(17)25)6-16-9-21(28-3)12-22(10-16)29-4/h5-12,24H,13-14H2,1-4H3/b17-5+,18-6+", "smiles": "COc1cc(OC)cc(\\C=C\\2/CNC\\C(=C/c3cc(OC)cc(OC)c3)\\C2=O)c1"}, {"compound_id": 3452942, "pref_name": "2-((1-(4-(4-(2-CHLOROBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "YRWOLCVOYURUKG-AKRRJCTQSA-N", "inchi": "InChI=1S/C22H18ClN5O2S/c1-13(26-27-22-25-20(29)12-31-22)15-7-9-17(10-8-15)28-14(2)24-19(21(28)30)11-16-5-3-4-6-18(16)23/h3-11H,12H2,1-2H3,(H,25,27,29)/b19-11-,26-13+", "smiles": "C\\C(=N/N=C\\1/NC(=O)CS1)\\c2ccc(cc2)N3C(=N\\C(=C/c4ccccc4Cl)\\C3=O)C"}, {"compound_id": 3436892, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3-METHYL-4-(4''-METHYLPHENYLHYDRAZONO)-2-PYRAZOLIN-5-ONE", "inchikey": "QNUWFOHBAXZZLK-CJLVFECKSA-N", "inchi": "InChI=1S/C18H14ClN5OS/c1-10-3-6-13(7-4-10)21-22-16-11(2)23-24(17(16)25)18-20-14-8-5-12(19)9-15(14)26-18/h3-9,21H,1-2H3/b22-16+", "smiles": "CC1=NN(C(=O)/C/1=N/Nc2ccc(C)cc2)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3258737, "pref_name": "DICHLOROACETYL CHLORIDE", "inchikey": "FBCCMZVIWNDFMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H", "smiles": "ClC(Cl)C(Cl)=O"}, {"compound_id": 3457487, "pref_name": "(1S,19R)-8,10-DIOXA-4,17-DIAZAHEPTACYCLO[15.4.3.0^{1,18}.0^{4,19}.0^{5,13}.0^{7,11}.0^{14,19}]TETRACOSA-5,7(11),12-TRIENE", "inchikey": "FPOYZIKPNXUUMK-RFRULAFTSA-N", "inchi": "InChI=1S/C20H24N2O2/c1-3-19-4-5-20-14(2-8-21(7-1)18(19)20)13-10-16-17(24-12-23-16)11-15(13)22(20)9-6-19/h10-11,14,18H,1-9,12H2/t14?,18?,19-,20+/m0/s1", "smiles": "C1CN2CCC3c4cc5OCOc5cc4N6CC[C@]7(C1)CC[C@]36C27"}, {"compound_id": 3248410, "pref_name": "5-CARBETHOXY-2-THIOURACIL", "inchikey": "FQFSHLBWRUOCPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)", "smiles": "CCOC(=O)C1=CNC(=S)NC1=O"}, {"compound_id": 3441325, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-OXOCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "NTQQDAYOMPNEKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4O6S/c1-22-10-7-11(23-2)15-12(14-10)16-13(19)17-24(20,21)9-6-4-3-5-8(9)18/h7,9H,3-6H2,1-2H3,(H2,14,15,16,17,19)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)C2CCCCC2=O)n1"}, {"compound_id": 3440214, "pref_name": "5-(4-CHLOROPHENOXY)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE O-(2-CHLOROTHIAZOL-5-YL)METHYL OXIME", "inchikey": "DOHVWAVPDURMBU-HCGXMYGOSA-N", "inchi": "InChI=1S/C16H11Cl2F3N4O2S/c1-25-14(27-10-4-2-9(17)3-5-10)12(13(24-25)16(19,20)21)7-23-26-8-11-6-22-15(18)28-11/h2-7H,8H2,1H3/b23-7+", "smiles": "Cn1nc(c(\\C=N\\OCc2cnc(Cl)s2)c1Oc3ccc(Cl)cc3)C(F)(F)F"}, {"compound_id": 3451161, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-6-METHYL(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-METHYLPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "VJZHVOYZYSSZGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H33ClN4O3/c1-6-39-30(38)27-25(21-14-19-13-18(3)9-12-22(19)34-28(21)32)26-23(15-31(4,5)16-24(26)37)36(29(27)33)35-20-10-7-17(2)8-11-20/h7-14,25,35H,6,15-16,33H2,1-5H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C3=C(C1c4cc5cc(C)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3261607, "pref_name": "N-CYCLOHEXYLMETHACRYLAMIDE", "inchikey": "JBLADNFGVOKFSU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17NO/c1-8(2)10(12)11-9-6-4-3-5-7-9/h9H,1,3-7H2,2H3,(H,11,12)", "smiles": "O=C(NC1CCCCC1)C(=C)C"}, {"compound_id": 3437668, "pref_name": "1-[2-(4-ETHOXYCARBONYLPIPERAZINE-1-YL)ACETYL]-3,5-DIMETHYL-2,6-BIS(M-FLUOROPHENYL)PIPERIDIN-4-ONE", "inchikey": "YSJRJMLOOVTMDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33F2N3O4/c1-4-37-28(36)32-13-11-31(12-14-32)17-24(34)33-25(20-7-5-9-22(29)15-20)18(2)27(35)19(3)26(33)21-8-6-10-23(30)16-21/h5-10,15-16,18-19,25-26H,4,11-14,17H2,1-3H3", "smiles": "CCOC(=O)N1CCN(CC(=O)N2C(C(C)C(=O)C(C)C2c3cccc(F)c3)c4cccc(F)c4)CC1"}, {"compound_id": 2125852, "pref_name": "ASIMADOLINE", "inchikey": "JHLHNYVMZCADTC-LOSJGSFVSA-N", "inchi": "InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1", "smiles": "CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1"}, {"compound_id": 3218992, "pref_name": "INDAN-1-CARBONITRILE", "inchikey": "CAFXXESJSIBJBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9N/c11-7-9-6-5-8-3-1-2-4-10(8)9/h1-4,9H,5-6H2", "smiles": "N#CC1C=2C=CC=CC2CC1"}, {"compound_id": 3444466, "pref_name": "N-(5-(N-(4-CHLOROPHENYL)SULFAMOYL)NAPHTHALEN-1-YL)-3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDE", "inchikey": "BOHHXEWELPRREU-RIYZIHGNSA-N", "inchi": "InChI=1S/C25H19ClN2O5S/c26-17-9-11-18(12-10-17)28-34(32,33)24-6-2-3-19-20(24)4-1-5-21(19)27-25(31)14-8-16-7-13-22(29)23(30)15-16/h1-15,28-30H,(H,27,31)/b14-8+", "smiles": "Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4ccc(Cl)cc4)cc1O"}, {"compound_id": 3225337, "pref_name": "VIRIDICATIN", "inchikey": "QSRVMXWVVMILDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO2/c17-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-15(14)18/h1-9,17H,(H,16,18)", "smiles": "C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O"}, {"compound_id": 3203007, "pref_name": "(2,3-DIHYDRO-1,3-DIOXO-2-PHENYL-1H-INDEN-2-YL)METHYL NICOTINATE", "inchikey": "YNXNJJJLDKPZGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H15NO4/c24-19-17-10-4-5-11-18(17)20(25)22(19,16-8-2-1-3-9-16)14-27-21(26)15-7-6-12-23-13-15/h1-13H,14H2", "smiles": "O=C(OCC1(C(=O)C=2C=CC=CC2C1=O)C=3C=CC=CC3)C=4C=NC=CC4"}, {"compound_id": 2319797, "pref_name": "AMINOSALICYLATE POTASSIUM", "inchikey": "PRZJIMSXCLZGLT-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H7NO3.K/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1", "smiles": "Nc1ccc(C(=O)[O-])c(O)c1.[K+]"}, {"compound_id": 3223194, "pref_name": "1,3-BIS(2-HYDROXYETHYL)IMIDAZOLIDINE-2-THIONE", "inchikey": "QVHIWXDSSWDUPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O2S/c10-5-3-8-1-2-9(4-6-11)7(8)12/h10-11H,1-6H2", "smiles": "OCCN1CCN(CCO)C1=S"}, {"compound_id": 3200537, "pref_name": "AQUATHOL K", "inchikey": "ROWKCXLLOLDVIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)", "smiles": "[K+].[K+].[O-]C(=O)C1C2OC(C=C2)C1C([O-])=O"}, {"compound_id": 3452844, "pref_name": "2-(1-METHYL-1H-1,2,3,4-TETRAZOL-5-YL)SULFANYL-N-(5-METHYLISOXAZOL-3-YL)ACETAMIDE", "inchikey": "JVPYXSDLQKPLHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N6O2S/c1-5-3-6(11-16-5)9-7(15)4-17-8-10-12-13-14(8)2/h3H,4H2,1-2H3,(H,9,11,15)", "smiles": "Cc1onc(NC(=O)CSc2nnnn2C)c1"}, {"compound_id": 3228843, "pref_name": "4-AMINO-2,3,6-TRIMETHYLPHENOL HYDROCHLORIDE", "inchikey": "BQWKRBMMHCSQOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO.ClH/c1-5-4-8(10)6(2)7(3)9(5)11;/h4,11H,10H2,1-3H3;1H", "smiles": "Cl.OC=1C(=CC(N)=C(C1C)C)C"}, {"compound_id": 3229869, "pref_name": "SARAFLOXACIN", "inchikey": "XBHBWNFJWIASRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)", "smiles": "C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F"}, {"compound_id": 3195844, "pref_name": "1-(4-CHLOROPHENYL)-1-PHENYLETHAN-1-OL", "inchikey": "MHJLXHJZQCHSIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClO/c1-14(16,11-5-3-2-4-6-11)12-7-9-13(15)10-8-12/h2-10,16H,1H3", "smiles": "CC(O)(c1ccccc1)c1ccc(Cl)cc1"}, {"compound_id": 3433090, "pref_name": "3-(HEXYLAMINO)-5-METHOXY-2-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "YBKJFLWDVHTPTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO3/c1-4-5-6-7-11-19-16-12(2)17(20)13-9-8-10-14(22-3)15(13)18(16)21/h8-10,19H,4-7,11H2,1-3H3", "smiles": "CCCCCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O"}, {"compound_id": 3235572, "pref_name": "1,3-PROPANEDIAMINE, N-[3-(PENTADECYLOXY)PROPYL]-", "inchikey": "PUKQYCOBAZVBIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-24-21-16-19-23-18-15-17-22/h23H,2-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCOCCCNCCCN"}, {"compound_id": 3197393, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(3-CHLOROPHENYL)-3-HYDROXY-", "inchikey": "CUTAMZZNECWJOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClNO2/c18-13-6-3-7-14(10-13)19-17(21)15-8-11-4-1-2-5-12(11)9-16(15)20/h1-10,20H,(H,19,21)", "smiles": "Oc1cc2c(cccc2)cc1C(=O)Nc1cc(Cl)ccc1"}, {"compound_id": 3196511, "pref_name": "4,4'-BIS(1,1,3,3-TETRAMETHYLBUTYL)DIPHENYLAMINE", "inchikey": "GQBHYWDCHSZDQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H43N/c1-25(2,3)19-27(7,8)21-11-15-23(16-12-21)29-24-17-13-22(14-18-24)28(9,10)20-26(4,5)6/h11-18,29H,19-20H2,1-10H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(cc2)C(C)(C)CC(C)(C)C)cc1"}, {"compound_id": 3459331, "pref_name": "N-METHYL-N-PHENETHYL-2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-4-YL)ETHANAMINE TRIHYDROBROMIDE", "inchikey": "OIMDNRQXLLBDCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32N4S.3BrH/c1-3-11-24-14-16-25(17-15-24)21-22-20(18-26-21)10-13-23(2)12-9-19-7-5-4-6-8-19;;;/h4-8,18H,3,9-17H2,1-2H3;3*1H", "smiles": "Br.Br.Br.CCCN1CCN(CC1)c2nc(CCN(C)CCc3ccccc3)cs2"}, {"compound_id": 3453950, "pref_name": "N'-BENZOYL-N'-TERT-BUTYL-4-ETHYLBENZOHYDRAZIDE", "inchikey": "ZJOWBUQITMZDKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O2/c1-5-15-11-13-16(14-12-15)18(23)21-22(20(2,3)4)19(24)17-9-7-6-8-10-17/h6-14H,5H2,1-4H3,(H,21,23)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2ccccc2)C(C)(C)C"}, {"compound_id": 3196692, "pref_name": "C10-ALKYL 1 ETHYL SULFATE", "inchikey": "BHVSIIXCNXDUOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O5S/c1-2-3-4-5-6-7-8-9-10-16-11-12-17-18(13,14)15/h2-12H2,1H3,(H,13,14,15)", "smiles": "CCCCCCCCCCOCCOS(=O)(=O)O"}, {"compound_id": 3455606, "pref_name": "5-(3-BENZYLOXYPHENYL)-1-NEOPENTYLIMIDAZOLE", "inchikey": "UELBRMVZYVFIOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O/c1-21(2,3)15-23-16-22-13-20(23)18-10-7-11-19(12-18)24-14-17-8-5-4-6-9-17/h4-13,16H,14-15H2,1-3H3", "smiles": "CC(C)(C)Cn1cncc1c2cccc(OCc3ccccc3)c2"}, {"compound_id": 3438393, "pref_name": "(R)-3-(7-((DIMETHYLAMINO)METHYL)-6,7,8,9-TETRAHYDROPYRIDO[1,2-A]INDOL-10-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "HEDHFTYBQMXJGI-MRXNPFEDSA-N", "inchi": "InChI=1S/C25H26N4O2/c1-28(2)14-16-12-13-20-21(18-10-6-7-11-19(18)29(20)15-16)22-23(25(31)27-24(22)30)26-17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H2,26,27,30,31)/t16-/m1/s1", "smiles": "CN(C)C[C@H]1CCc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc5n2C1"}, {"compound_id": 3236523, "pref_name": "DEMETON-S SULFOXIDE", "inchikey": "RWRHZQVSYSDUSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O4PS2/c1-4-11-13(9,12-5-2)14-7-8-15(10)6-3/h4-8H2,1-3H3", "smiles": "CCO[P](=O)(OCC)SCC[S](=O)CC"}, {"compound_id": 3219892, "pref_name": "6A,9-DIFLUORO-11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 17-BUTYRATE", "inchikey": "BQEJAAIPKDQEPV-MXHGPKCJSA-N", "inchi": "InChI=1/C25H32F2O6/c1-4-5-21(32)33-24(20(31)13-28)9-7-15-16-11-18(26)17-10-14(29)6-8-22(17,2)25(16,27)19(30)12-23(15,24)3/h6,8,10,15-16,18-19,28,30H,4-5,7,9,11-13H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CCC(OC(=O)CCC)(C(=O)CO)C4(C)CC(O)C32F)C"}, {"compound_id": 3255158, "pref_name": "N-(2-HYDROXYETHYL)-2-PHENOXYACETAMIDE", "inchikey": "VJNXHIAICRNKAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c12-7-6-11-10(13)8-14-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)", "smiles": "OCCNC(=O)COc1ccccc1"}, {"compound_id": 3432739, "pref_name": "(E)-3-[BENZO(D)1,3-DIOXOL-5-YL]-1-[NAPHTH-2-YL]PROP-2-EN-1-ONE ", "inchikey": "UIASZIZNIOGSLS-WEVVVXLNSA-N", "inchi": "InChI=1S/C20H14O3/c21-18(17-8-7-15-3-1-2-4-16(15)12-17)9-5-14-6-10-19-20(11-14)23-13-22-19/h1-12H,13H2/b9-5+", "smiles": "O=C(\\C=C\\c1ccc2OCOc2c1)c3ccc4ccccc4c3"}, {"compound_id": 2318918, "pref_name": "FLORBENAZINE F 18", "inchikey": "GNKGXQHHUUEYQV-WTHAECTESA-N", "inchi": "InChI=1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/t16-,18-,19-/m1/s1/i22-1", "smiles": "COc1cc2c(cc1OCCC[18F])CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21"}, {"compound_id": 3244610, "pref_name": "DIETHYLENE GLYCOL DINITRATE", "inchikey": "LYAGTVMJGHTIDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O7/c7-5(8)12-3-1-11-2-4-13-6(9)10/h1-4H2", "smiles": "[O-][N+](=O)OCCOCCO[N+]([O-])=O"}, {"compound_id": 3447425, "pref_name": "(E/Z)-(2-((2,4-DIFLUOROPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "YYEQSHKEXVFGOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F2N2O3/c1-23-22-18(16-8-9-25-21-16)14-5-3-2-4-12(14)11-24-17-7-6-13(19)10-15(17)20/h2-10H,11H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccc(F)cc3F"}, {"compound_id": 3197924, "pref_name": "ALMOKALANT", "inchikey": "ZMHOBBKJBYLXFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O3S/c1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h6-9,17,21H,3-5,10-12,14-15H2,1-2H3", "smiles": "CCC[S](=O)CCCN(CC)CC(O)COc1ccc(cc1)C#N"}, {"compound_id": 3199543, "pref_name": "2,4-NONADIENE", "inchikey": "HKEBYUNPANBGPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3,5,7,9H,4,6,8H2,1-2H3", "smiles": "CCCCC=CC=CC"}, {"compound_id": 3457496, "pref_name": "2-CINNAMYL-4,5-DIMETHOXYBENZENE-1,3-DIOL", "inchikey": "IVOFAVIYEHHLAT-RMKNXTFCSA-N", "inchi": "InChI=1S/C17H18O4/c1-20-15-11-14(18)13(16(19)17(15)21-2)10-6-9-12-7-4-3-5-8-12/h3-9,11,18-19H,10H2,1-2H3/b9-6+", "smiles": "COc1cc(O)c(C\\C=C\\c2ccccc2)c(O)c1OC"}, {"compound_id": 2125030, "pref_name": "POTASSIUM CITRATE", "inchikey": "PJAHUDTUZRZBKM-UHFFFAOYSA-K", "inchi": "InChI=1S/C6H8O7.3K.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;1H2/q;3*+1;/p-3", "smiles": "O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+]"}, {"compound_id": 3245746, "pref_name": "3-AMINO-4-HYDROXY-N-(3-(1-METHYLETHOXY)PROPYL)BENZENESULPHONAMIDE", "inchikey": "TVJSIHWAQKKXKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O4S/c1-9(2)18-7-3-6-14-19(16,17)10-4-5-12(15)11(13)8-10/h4-5,8-9,14-15H,3,6-7,13H2,1-2H3", "smiles": "CC(C)OCCCNS(=O)(=O)c1cc(N)c(O)cc1"}, {"compound_id": 3226717, "pref_name": "1,4,5,8-NAPHTHALENETETRACARBOXYLIC ACID", "inchikey": "OLAPPGSPBNVTRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O8/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)", "smiles": "OC(=O)c1ccc(C(=O)O)c2c(ccc(C(=O)O)c12)C(=O)O"}, {"compound_id": 3261549, "pref_name": "2-CHLORODIBENZO-P-DIOXIN", "inchikey": "GIUGGRUEPHPVNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7ClO2/c13-8-5-6-11-12(7-8)15-10-4-2-1-3-9(10)14-11/h1-7H", "smiles": "ClC1=CC=C2OC3=CC=CC=C3OC2=C1"}, {"compound_id": 3241601, "pref_name": "4'-FLUORO-4-(4-FLUOROPHENYL)BUTYROPHENONE", "inchikey": "MWVYAXLUWZOOLT-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14F2O/c17-14-8-4-12(5-9-14)2-1-3-16(19)13-6-10-15(18)11-7-13/h4-11H,1-3H2", "smiles": "O=C(C1=CC=C(F)C=C1)CCCC2=CC=C(F)C=C2"}, {"compound_id": 3448614, "pref_name": "INDAQUASSIN C", "inchikey": "WPPVOFUTBNIYFS-QCAWFNPZSA-N", "inchi": "InChI=1S/C20H26O9/c1-7-4-8(21)14(25)17(2)10(7)11(23)16-19-6-28-18(3,15(26)12(24)13(17)19)20(19,27)5-9(22)29-16/h4,10-16,23-27H,5-6H2,1-3H3/t10-,11-,12-,13-,14-,15+,16-,17+,18+,19+,20-/m1/s1", "smiles": "CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]3OC(=O)C[C@@]4(O)[C@@]5(C)OC[C@]34[C@@H]2[C@@H](O)[C@@H]5O"}, {"compound_id": 3445722, "pref_name": "(S)-3-(4-ACETYLPHENYL)-6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-1-(4-METHOXYBENZYL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "WYQAVBPNXMNBBX-WSIVLIKASA-N", "inchi": "InChI=1S/C34H36N2O8/c1-21(37)24-12-14-25(15-13-24)36-28(38)18-27(35(33(36)39)19-22-10-16-26(40-4)17-11-22)29-30(41-20-23-8-6-5-7-9-23)31-32(42-29)44-34(2,3)43-31/h5-17,27,29-32H,18-20H2,1-4H3/t27-,29+,30-,31+,32+/m0/s1", "smiles": "COc1ccc(CN2[C@@H](CC(=O)N(C2=O)c3ccc(cc3)C(=O)C)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OCc6ccccc6)cc1"}, {"compound_id": 3427910, "pref_name": "4-(7,8-DIFLUORO-3-TRIFLUOROMETHYL-5H-ISOTHIOCHROMENO[4,3-C]PYRAZOL-1-YL)-BENZENESULFONAMIDE ", "inchikey": "IFWCFNSNAXCZCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10F5N3O2S2/c18-12-5-8-7-28-15-14(11(8)6-13(12)19)25(24-16(15)17(20,21)22)9-1-3-10(4-2-9)29(23,26)27/h1-6H,7H2,(H2,23,26,27)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3SCc4cc(F)c(F)cc4c23)C(F)(F)F"}, {"compound_id": 3454143, "pref_name": "N2-BUTYL-N3-(5-CHLORO-2-METHYLPHENYL)-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "WKFRGDSFSBVHDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN4O2/c1-5-6-9-21-18(25)16-17(23-13(4)12(3)22-16)19(26)24-15-10-14(20)8-7-11(15)2/h7-8,10H,5-6,9H2,1-4H3,(H,21,25)(H,24,26)", "smiles": "CCCCNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2C"}, {"compound_id": 3209550, "pref_name": "ETHYL (2-FORMAMIDO-1,3-THIAZOL-4-YL)GLYOXYLATE", "inchikey": "NTACMHVXGGGRQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O4S/c1-2-14-7(13)6(12)5-3-15-8(10-5)9-4-11/h3-4H,2H2,1H3,(H,9,10,11)", "smiles": "CCOC(=O)C(=O)c1csc(NC=O)n1"}, {"compound_id": 3249212, "pref_name": "BARBITURIC ACID, 5-(P-METHOXYBENZYLIDENE)-", "inchikey": "IWKTUKNFSHWMNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O4/c1-18-8-4-2-7(3-5-8)6-9-10(15)13-12(17)14-11(9)16/h2-6H,1H3,(H2,13,14,15,16,17)", "smiles": "COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1"}, {"compound_id": 3224429, "pref_name": "CALYCANTHIDINE", "inchikey": "GSQUXSFTXJRLQJ-LDVJMBRRSA-N", "smiles": "CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)[C@]45CCN([C@H]4N(C6=CC=CC=C56)C)C"}, {"compound_id": 3194022, "pref_name": "4,6-DICHLORO-1,3-BENZENEDIOL", "inchikey": "GRLQBYQELUWBIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H", "smiles": "Oc1cc(O)c(Cl)cc1Cl"}, {"compound_id": 2128374, "pref_name": "TASQUINIMOD", "inchikey": "ONDYALNGTUAJDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3", "smiles": "COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C"}, {"compound_id": 2126137, "pref_name": "CARBENDAZIM", "inchikey": "TWFZGCMQGLPBSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)", "smiles": "COC(=O)Nc1nc2ccccc2[nH]1"}, {"compound_id": 3215323, "pref_name": "(\u00b1)-BORNYL ACETATE", "inchikey": "KGEKLUUHTZCSIP-QJUVKGSQNA-N", "inchi": "InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/s2", "smiles": "CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C"}, {"compound_id": 3194282, "pref_name": "BENZYLDIETHYL[1-METHYL-2-[(1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "GATVKFLENXZRJT-UHFFFAOYSA-M", "inchi": "InChI=1/C17H26NO2.ClH/c1-5-17(19)20-14-15(4)18(6-2,7-3)13-16-11-9-8-10-12-16;/h5,8-12,15H,1,6-7,13-14H2,2-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC(C)[N+](CC=1C=CC=CC1)(CC)CC)C=C"}, {"compound_id": 3451019, "pref_name": "24,25,26-TRIBROMORYANODINE", "inchikey": "BQSPTYKMBASMDW-LYRWLFFSSA-N", "inchi": "InChI=1S/C25H32Br3NO9/c1-9(2)22(34)17(37-16(31)13-11(26)12(27)15(28)29-13)23(35)18(4)8-21(33)19(22,5)25(23,36)24(38-21)14(30)10(3)6-7-20(18,24)32/h9-10,14,17,29-30,32-36H,6-8H2,1-5H3/t10-,14+,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2[nH]c(Br)c(Br)c2Br)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)[C@@H](C)CC[C@]46O)[C@@]3(O)[C@]15C"}, {"compound_id": 3193841, "pref_name": "1-[2-[(4-CHLOROPHENYL)PHENYLMETHOXY]ETHYL]PIPERIDINIUM CHLORIDE", "inchikey": "UNPLRYRWJLTVAE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24ClNO.ClH/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22;/h1,3-4,7-12,20H,2,5-6,13-16H2;1H", "smiles": "[Cl-].Clc1ccc(cc1)C(OCC[NH+]2CCCCC2)c3ccccc3"}, {"compound_id": 3207641, "pref_name": "PHOSPHONIC ACID, P-(2-ETHYLHEXYL)-, BIS(2-ETHYLHEXYL) ESTER", "inchikey": "GOCVCBDBQYEFQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51O3P/c1-7-13-16-22(10-4)19-26-28(25,21-24(12-6)18-15-9-3)27-20-23(11-5)17-14-8-2/h22-24H,7-21H2,1-6H3", "smiles": "CCCCC(CC)COP(=O)(CC(CC)CCCC)OCC(CC)CCCC"}, {"compound_id": 3231371, "pref_name": "QUEUINE", "inchikey": "WYROLENTHWJFLR-ACLDMZEESA-N", "inchi": "InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1", "smiles": "NC1=NC(=O)c2c(CN[C@H]3C=C[C@H](O)[C@@H]3O)c[nH]c2N1"}, {"compound_id": 3459665, "pref_name": "(E)-3-(5-(2-METHOXYBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "SDJMJWCQBNAVIB-RGVLZGJSSA-N", "inchi": "InChI=1S/C19H13N3O4/c1-24-15-8-4-3-7-13(15)11-20-19-22-21-17(26-19)14-10-12-6-2-5-9-16(12)25-18(14)23/h2-11H,1H3/b20-11+", "smiles": "COc1ccccc1\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3254213, "pref_name": "6,6'-(1-ETHYLETHYLENE)BIS(1,3,5-TRIAZINE-2,4-DIAMINE)", "inchikey": "VCRJKOQZRVOZDA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16N10/c1-2-4(6-17-9(13)20-10(14)18-6)3-5-15-7(11)19-8(12)16-5/h4H,2-3H2,1H3,(H4,11,12,15,16,19)(H4,13,14,17,18,20)", "smiles": "N=1C(=NC(=NC1N)CC(C=2N=C(N=C(N2)N)N)CC)N"}, {"compound_id": 3455585, "pref_name": "2-CHLORO-N-(1-(2,4-DIMETHYLPHENYL)-2-METHYLPROP-1-ENYL)-N-(2-METHOXYETHYL)ACETAMIDE", "inchikey": "RWDIWFOHLWHXDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClNO2/c1-12(2)17(15-7-6-13(3)10-14(15)4)19(8-9-21-5)16(20)11-18/h6-7,10H,8-9,11H2,1-5H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1ccc(C)cc1C"}, {"compound_id": 3259948, "pref_name": "PROPYLCYCLOPENTANE", "inchikey": "KDIAMAVWIJYWHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-2-5-8-6-3-4-7-8/h8H,2-7H2,1H3", "smiles": "CCCC1CCCC1"}, {"compound_id": 3451377, "pref_name": "4-O-PALMITOYL-ALPHATETRALONE", "inchikey": "ZXBNGJCVJOGNPI-VWLOTQADSA-N", "inchi": "InChI=1S/C26H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(28)29-25-21-20-24(27)22-17-15-16-18-23(22)25/h15-18,25H,2-14,19-21H2,1H3/t25-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@H]1CCC(=O)c2ccccc12"}, {"compound_id": 3209176, "pref_name": "1H-BENZ[F]INDENE-1,3(2H)-DIONE, 2-(3-HYDROXY-2-QUINOLINYL)-", "inchikey": "AQVPQYNGAFRALM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13NO3/c24-18-11-14-7-3-4-8-17(14)23-20(18)19-21(25)15-9-12-5-1-2-6-13(12)10-16(15)22(19)26/h1-11,19,24H", "smiles": "Oc1c(nc2ccccc2c1)C1C(=O)c2cc3c(cccc3)cc2C1=O"}, {"compound_id": 3256231, "pref_name": "PC(36:4)", "inchikey": "FVXDQWZBHIXIEJ-LNDKUQBDSA-O", "inchi": "InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1", "smiles": "CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=CC/C=CCCCCC"}, {"compound_id": 3227199, "pref_name": "ISOHEXADECYL METHACRYLATE", "inchikey": "QXGPXZCIAWJCJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O2/c1-18(2)16-14-12-10-8-6-5-7-9-11-13-15-17-22-20(21)19(3)4/h18H,3,5-17H2,1-2,4H3", "smiles": "CC(C)CCCCCCCCCCCCCOC(=O)C(C)=C"}, {"compound_id": 3213881, "pref_name": "DISODIUM 1-(3-AMINOPHENYL)-4,5-DIHYDRO-4-[[4-[[[5-HYDROXY-6-(PHENYLAZO)-7-SULPHONATO-2-NAPHTHYL]AMINO]CARBONYL]PHENYL]AZO]-5-OXO-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "QCEQETFSOPFUKT-UHFFFAOYSA-L", "inchi": "InChI=1/C33H24N8O8S.2Na/c34-20-5-4-8-24(17-20)41-32(44)28(29(40-41)33(45)46)39-37-22-11-9-18(10-12-22)31(43)35-23-13-14-25-19(15-23)16-26(50(47,48)49)27(30(25)42)38-36-21-6-2-1-3-7-21;;/h1-17,28,42H,34H2,(H,35,43)(H,45,46)(H,47,48,49);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)NC=3C=CC=4C(C3)=CC(=C(N=NC=5C=CC=CC5)C4O)S(=O)(=O)[O-])C=6C=CC=C(N)C6"}, {"compound_id": 3456041, "pref_name": "2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N-(PROP-1-EN-2-YL)NICOTINAMIDE", "inchikey": "VAZDURKUANQSOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N6O6S/c1-9(2)18-13(23)10-6-5-7-17-14(10)29(25,26)22-16(24)21-15-19-11(27-3)8-12(20-15)28-4/h5-8H,1H2,2-4H3,(H,18,23)(H2,19,20,21,22,24)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)NC(=C)C)n1"}, {"compound_id": 3122859, "pref_name": "BX 471 FREE BASE", "inchikey": "XQYASZNUFDVMFH-CQSZACIVSA-N", "inchi": "InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1", "smiles": "C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O"}, {"compound_id": 3455545, "pref_name": "PYRENOCINE K", "inchikey": "GUGDAUYYWAEZBO-QMMMGPOBSA-N", "inchi": "InChI=1S/C12H14O5/c1-7(13)3-8-4-11-9(6-16-8)10(15-2)5-12(14)17-11/h5,8H,3-4,6H2,1-2H3/t8-/m0/s1", "smiles": "COC1=CC(=O)OC2=C1CO[C@@H](CC(=O)C)C2"}, {"compound_id": 3442569, "pref_name": "N-METHYL-1-(5-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)-N-(QUINOLIN-8-YLMETHYL)METHANAMINE", "inchikey": "FPHSNHRBOOLOAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4/c1-14-8-9-17-18(11-14)23-19(22-17)13-24(2)12-16-6-3-5-15-7-4-10-21-20(15)16/h3-11H,12-13H2,1-2H3,(H,22,23)", "smiles": "CN(Cc1cccc2cccnc12)Cc3nc4cc(C)ccc4[nH]3"}, {"compound_id": 3207491, "pref_name": "BENZO(L M N)PHENANTHRIDINE", "inchikey": "YEELFSTYCPPLQY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H9N/c1-3-10-7-8-11-4-2-6-13-15(11)14(10)12(5-1)9-16-13/h1-9H", "smiles": "N1=CC2=CC=CC3=CC=C4C=CC=C1C4=C23"}, {"compound_id": 3215458, "pref_name": "SODIUM 2-((NONAFLUOROBUTYLSULFONYLAMINO)METHYL)BENZENESULFONATE", "inchikey": "AYBWYLPJRRPFMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F9NO5S2.Na/c12-8(13,10(16,17)18)9(14,15)11(19,20)28(25,26)21-5-6-3-1-2-4-7(6)27(22,23)24;/h1-4,21H,5H2,(H,22,23,24);/q;+1/p-1", "smiles": "C1=C(CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=CC=C1)[S]([O-])(=O)=O.[Na+]"}, {"compound_id": 3251475, "pref_name": "5-[(6-ETHOXY-1-ETHYL-(1H)-QUINOLIN-2-YLIDENE)ETHYLIDENE]-3-ETHYL-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "FGMSIGOWJWPECJ-DWFDGKQZSA-N", "inchi": "InChI=1S/C20H22N2O2S2/c1-4-21-15(9-12-18-19(23)22(5-2)20(25)26-18)8-7-14-13-16(24-6-3)10-11-17(14)21/h7-13H,4-6H2,1-3H3/b15-9+,18-12-", "smiles": "CCOc1ccc2N(CC)C(=C/C=C/3SC(=S)N(CC)C3=O)/C=Cc2c1"}, {"compound_id": 3446207, "pref_name": "9-BROMOMETHYL-8,9,10,11-TETRAHYDRO-7H-7,11-DIAZA-9LAMBDA5-PHOSPHA-CYCLOOCTA[D,E]NAPHTHALENE 9-SULFIDE", "inchikey": "MASNHDIUCNUMBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14BrN2PS/c14-7-17(18)8-15-11-5-1-3-10-4-2-6-12(13(10)11)16-9-17/h1-6,15-16H,7-9H2", "smiles": "BrCP1(=S)CNc2cccc3cccc(NC1)c23"}, {"compound_id": 3453854, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((2,2,2-TRICHLOROETHOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "VWKYAHBYHHGUTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15Cl3N4O6S2/c1-25-9-5-10(26-2)19-12(18-9)20-13(22)21-29(23,24)11-8(3-4-28-11)6-27-7-14(15,16)17/h3-5H,6-7H2,1-2H3,(H2,18,19,20,21,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCC(Cl)(Cl)Cl)n1"}, {"compound_id": 3242044, "pref_name": "2,2'-[[4-[[2-CHLORO-4-(METHYLSULPHONYL)PHENYL]AZO]-3-METHYLPHENYL]IMINO]BISETHANOL", "inchikey": "KLMFZVQIWHSLOE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22ClN3O4S/c1-13-11-14(22(7-9-23)8-10-24)3-5-17(13)20-21-18-6-4-15(12-16(18)19)27(2,25)26/h3-6,11-12,23-24H,7-10H2,1-2H3", "smiles": "O=S(=O)(C1=CC=C(N=NC2=CC=C(C=C2C)N(CCO)CCO)C(Cl)=C1)C"}, {"compound_id": 3450019, "pref_name": "N-4-(BENZYLOXYPHENYL)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "PGCMTQQADUGOED-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17NO3S/c22-16-8-11-18(19(23)12-16)20(25)21-15-6-9-17(10-7-15)24-13-14-4-2-1-3-5-14/h1-12,22-23H,13H2,(H,21,25)", "smiles": "Oc1ccc(C(=S)Nc2ccc(OCc3ccccc3)cc2)c(O)c1"}, {"compound_id": 3435077, "pref_name": "N-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-2-OXOCYCLOPENTANE-1-SULFONAMIDE", "inchikey": "LMMXKEXFNJMNTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClF3NO3S/c13-7-4-5-9(8(6-7)12(14,15)16)17-21(19,20)11-3-1-2-10(11)18/h4-6,11,17H,1-3H2", "smiles": "FC(F)(F)c1cc(Cl)ccc1NS(=O)(=O)C2CCCC2=O"}, {"compound_id": 3220085, "pref_name": "BENZENE, 1,1'-(DICHLOROMETHYLENE)BIS-", "inchikey": "OPTDDWCXQQYKGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "ClC(Cl)(c1ccccc1)c1ccccc1"}, {"compound_id": 3194860, "pref_name": "1-OCTANESULFONIC ACID", "inchikey": "WLGDAKIJYPIYLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)", "smiles": "[Na+].CCCCCCCCS(=O)(=O)[O-]"}, {"compound_id": 3454939, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((2,3,6-TRIMETHYLPHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "OODSUVQNRZFGKP-RELWKKBWSA-N", "inchi": "InChI=1S/C20H24N2O3/c1-13-10-11-14(2)19(15(13)3)25-12-16-8-6-7-9-17(16)18(22-24-5)20(23)21-4/h6-11H,12H2,1-5H3,(H,21,23)/b22-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(C)ccc(C)c2C"}, {"compound_id": 3211666, "pref_name": "1-HYDROXYPROPANE-1,2,3-TRICARBOXYLIC ACID, CALCIUM SALT", "inchikey": "NPTTZSYLTYJCPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)", "smiles": "[Ca++].OC(C(O)C([O-])=O)C(O)C([O-])=O"}, {"compound_id": 3257816, "pref_name": "8-HYDROXYLOXAPINE", "inchikey": "VNJRIWXLPIYFGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O2/c1-21-6-8-22(9-7-21)18-14-10-12(19)2-4-16(14)24-17-5-3-13(23)11-15(17)20-18/h2-5,10-11,23H,6-9H2,1H3", "smiles": "CN1CCN(CC1)C1=Nc2cc(O)ccc2Oc2ccc(Cl)cc12"}, {"compound_id": 3217673, "pref_name": "2-(2-METHYLHEXYL)-1,3-DIOXOLANE", "inchikey": "ZFHUCYSXTQCMMB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-3-4-5-9(2)8-10-11-6-7-12-10/h9-10H,3-8H2,1-2H3", "smiles": "O1CCOC1CC(C)CCCC"}, {"compound_id": 3214458, "pref_name": "2,3-DIFLUORO-4-METHOXYBENZOIC ACID", "inchikey": "OBSJPUVORWCLNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6F2O3/c1-13-5-3-2-4(8(11)12)6(9)7(5)10/h2-3H,1H3,(H,11,12)", "smiles": "COc1ccc(C(O)=O)c(F)c1F"}, {"compound_id": 3437940, "pref_name": "(Z)-3-(4-HYDROXY-3-METHOXYBENZYLIDENE)-2-(4-HYDROXY-3-METHOXYPHENYL)-6,7-DIMETHOXYCHROMAN-4-ONE", "inchikey": "PEHLVUVKXUHRHQ-RQZCQDPDSA-N", "inchi": "InChI=1S/C26H24O8/c1-30-21-10-14(5-7-18(21)27)9-17-25(29)16-12-23(32-3)24(33-4)13-20(16)34-26(17)15-6-8-19(28)22(11-15)31-2/h5-13,26-28H,1-4H3/b17-9+", "smiles": "COc1cc(\\C=C/2\\C(Oc3cc(OC)c(OC)cc3C2=O)c4ccc(O)c(OC)c4)ccc1O"}, {"compound_id": 3262246, "pref_name": "ERYSONINE", "inchikey": "OOQFZQDSQKMUFW-GUYCJALGSA-N", "inchi": "InChI=1S/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1", "smiles": "COC1=C(O)C=C2CCN3CC=C4C=C[C@H](O)C[C@]34C2=C1"}, {"compound_id": 3431278, "pref_name": "2-(4-HYDROXYBENZYLIDENE)-N-PHENYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "IIKOSSZBVGWABG-XNTDXEJSSA-N", "inchi": "InChI=1S/C14H13N3OS/c18-13-8-6-11(7-9-13)10-15-17-14(19)16-12-4-2-1-3-5-12/h1-10,18H,(H2,16,17,19)/b15-10+", "smiles": "Oc1ccc(\\C=N\\NC(=S)Nc2ccccc2)cc1"}, {"compound_id": 3240740, "pref_name": "EXO-BICYCLO[2.2.1]HEPT-2-YL ISOTHIOCYANATE", "inchikey": "RBGDFYZLQKZUCO-CSMHCCOUSA-N", "inchi": "InChI=1/C8H11NS/c10-5-9-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2", "smiles": "S=C=NC1CC2CCC1C2"}, {"compound_id": 3237148, "pref_name": "DISULFIDE, DIBUTYL", "inchikey": "CUDSBWGCGSUXDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCSSCCCC"}, {"compound_id": 3228390, "pref_name": "(3AA,4A,5A,7A,7AA)-3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDENE-5-CARBOXALDEHYDE", "inchikey": "MOIHSCPKBNWGRI-SSRBZLIGSA-N", "inchi": "InChI=1/C11H14O/c12-6-8-4-7-5-11(8)10-3-1-2-9(7)10/h1,3,6-11H,2,4-5H2", "smiles": "O=CC1CC2CC1C3C=CCC32"}, {"compound_id": 3442082, "pref_name": "N'-TERT-BUTYL-N-(2,4-DICHLOROPHENOXYTHIO)-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "JVXDWTXWFYLWAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30Cl2N2O3S/c1-7-20-8-10-21(11-9-20)26(33)31(28(4,5)6)32(27(34)22-15-18(2)14-19(3)16-22)36-35-25-13-12-23(29)17-24(25)30/h8-17H,7H2,1-6H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2ccc(Cl)cc2Cl)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3243517, "pref_name": "[3-(5-CHLORO-2-METHYLPHENYL)-1-METHYLTRIAZEN-2-YL]ACETIC ACID", "inchikey": "OKZLBAQJYTZVCX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12ClN3O2/c1-7-3-4-8(11)5-9(7)12-13-14(2)6-10(15)16/h3-5H,6H2,1-2H3,(H,15,16)", "smiles": "O=C(O)CN(N=NC1=CC(Cl)=CC=C1C)C"}, {"compound_id": 3442523, "pref_name": "N-((2S,3R,4E,8E)-1,3-DIHYDROXYTETRADECA-4,8-DIEN-2-YL)PALMITAMIDE", "inchikey": "RLPJXMTVDGQULJ-SYSBKPGUSA-N", "inchi": "InChI=1S/C30H57NO3/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-30(34)31-28(27-32)29(33)25-23-21-19-17-12-10-8-6-4-2/h12,17,23,25,28-29,32-33H,3-11,13-16,18-22,24,26-27H2,1-2H3,(H,31,34)/b17-12+,25-23+/t28-,29+/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CC\\C=C\\CCCCC"}, {"compound_id": 3435139, "pref_name": "(S)-1-(2,3,6,7-TETRAMETHOXYPHENANTHRENE-9-CARBONYL)PYRROLIDINE-2-CARBOXYLIC ACID", "inchikey": "AYPSKZWXIXQTHK-SFHVURJKSA-N", "inchi": "InChI=1S/C24H25NO7/c1-29-19-9-13-8-17(23(26)25-7-5-6-18(25)24(27)28)16-12-22(32-4)21(31-3)11-15(16)14(13)10-20(19)30-2/h8-12,18H,5-7H2,1-4H3,(H,27,28)/t18-/m0/s1", "smiles": "COc1cc2cc(C(=O)N3CCC[C@H]3C(=O)O)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3205211, "pref_name": "URS-12-EN-3\u00df-OL", "inchikey": "FSLPMRQHCOLESF-SFMCKYFRSA-N", "inchi": "InChI=1/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3", "smiles": "OC1CCC2(C)C(CCC3(C)C2CC=C4C5C(C)C(C)CCC5(C)CCC43C)C1(C)C"}, {"compound_id": 3460971, "pref_name": "3-METHYL-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "LPACBRAWRCXZGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O2/c1-11-15(17)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12/h2-10H,1H3", "smiles": "CC1=C(Oc2ccccc2C1=O)c3ccccc3"}, {"compound_id": 3227132, "pref_name": "[1-(HEXOPYRANOSYLOXY)-4-HYDROXY-6-METHYL-8-OXO-7-OXATRICYCLO[4.3.0.0~3,9~]NONAN-9-YL]METHYL BENZOATE (ALBIFLORIN)", "inchikey": "QQUHMASGPODSIW-RPLHGOISSA-N", "inchi": "InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12?,13?,14-,15-,16+,17-,19+,21?,22?,23?/m1/s1", "smiles": "C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O"}, {"compound_id": 3226102, "pref_name": "BIS(2-HYDROXYETHYL)AMMONIUM PERFLUOROBUTANESULFONATE", "inchikey": "HOHGVZJHMJGPDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HF9O3S.C4H11NO2/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;6-3-1-5-2-4-7/h(H,14,15,16);5-7H,1-4H2", "smiles": "OCC[NH2+]CCO.[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3227506, "pref_name": "HYDROXY-CLINDAMYCIN", "inchikey": "RHFTXQTXKRIUBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H33ClN2O6S/c1-4-5-10-6-11(21(7-10)8-22)17(26)20-12(9(2)19)16-14(24)13(23)15(25)18(27-16)28-3/h9-16,18,22-25H,4-8H2,1-3H3,(H,20,26)", "smiles": "CCCC1CC(N(CO)C1)C(=O)NC(C(C)Cl)C1OC(SC)C(O)C(O)C1O"}, {"compound_id": 3260227, "pref_name": "4-CHLORO-3-NITRO-5-SULPHAMOYLBENZOIC ACID", "inchikey": "ACYLUAGCBGTEJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16)", "smiles": "NS(=O)(=O)c1c(Cl)c(cc(c1)C(=O)O)[N+](=O)[O-]"}, {"compound_id": 3206989, "pref_name": "BISMUTH(III) CARBONATE", "inchikey": "MGLUJXPJRXTKJM-UHFFFAOYSA-L", "inchi": "InChI=1S/CH2O3.2Bi.2O/c2-1(3)4;;;;/h(H2,2,3,4);;;;/q;2*+1;;/p-2", "smiles": "O=[Bi]OC(=O)O[Bi]=O"}, {"compound_id": 3427999, "pref_name": "3-(2-HYDROXY-2,2-BIS-PHOSPHONO-ETHYL)-1-METHYL-PYRIDINIUM ", "inchikey": "BBNRLGQPSIXFHZ-UHFFFAOYSA-O", "inchi": "InChI=1S/C8H13NO7P2/c1-9-4-2-3-7(6-9)5-8(10,17(11,12)13)18(14,15)16/h2-4,6,10H,5H2,1H3,(H3-,11,12,13,14,15,16)/p+1", "smiles": "C[n+]1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1"}, {"compound_id": 3246966, "pref_name": "TIOSALAN", "inchikey": "OKHDITLYENFQED-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Br3NOS/c14-7-1-3-9(4-2-7)17-13(18)10-5-8(15)6-11(16)12(10)19/h1-6,19H,(H,17,18)", "smiles": "Sc1c(Br)cc(Br)cc1C(=O)Nc2ccc(Br)cc2"}, {"compound_id": 3247767, "pref_name": "7,7'-METHYLENEBIS(3,4-DIHYDRO-3,3-DIMETHYL-2H-1,4-BENZOTHIAZINE)", "inchikey": "RMKZWXPGSUJDMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2S2/c1-20(2)12-24-18-10-14(5-7-16(18)22-20)9-15-6-8-17-19(11-15)25-13-21(3,4)23-17/h5-8,10-11,22-23H,9,12-13H2,1-4H3", "smiles": "CC1(C)CSc2c(N1)ccc(Cc1cc3c(NC(C)(C)CS3)cc1)c2"}, {"compound_id": 3439273, "pref_name": "FURAN-2-YL METHYLEN-(TETRAHYDRO-FURAN-2-YL)-AMINE", "inchikey": "XWQVIRPOXLKSPD-YRNVUSSQSA-N", "inchi": "InChI=1S/C10H13NO2/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1,3,5,7,10H,2,4,6,8H2/b11-7+", "smiles": "C(\\N=C\\c1occc1)C2CCCO2"}, {"compound_id": 3202286, "pref_name": "1,6-OCTADIENE, 3-METHOXY-3,7-DIMETHYL-", "inchikey": "BARWQAWUANUTNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-6-11(4,12-5)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3", "smiles": "COC(C)(CCC=C(C)C)C=C"}, {"compound_id": 3226773, "pref_name": "1-ETHYL-2-METHYLBENZENE", "inchikey": "HYFLWBNQFMXCPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3", "smiles": "CCc1ccccc1C"}, {"compound_id": 3255274, "pref_name": "2-(DIMETHYLAMINO)ETHYL 4-AZIDOBENZOATE", "inchikey": "PQKIJCOGSCWWMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4O2/c1-15(2)7-8-17-11(16)9-3-5-10(6-4-9)13-14-12/h3-6H,7-8H2,1-2H3", "smiles": "CN(C)CCOC(=O)c1ccc(cc1)N=[N+]=[N-]"}, {"compound_id": 3447957, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(4-METHYLBENZYL)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "HMLDPPTUAGGIQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClN3O/c1-4-19-20(23)21(26(3)25-19)22(27)24-14-18-11-9-17(10-12-18)13-16-7-5-15(2)6-8-16/h5-12H,4,13-14H2,1-3H3,(H,24,27)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Cc3ccc(C)cc3)cc2)c1Cl"}, {"compound_id": 3440965, "pref_name": "9-METHYL-12-PROP-2-YNYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "BWTBMFOKOPBCCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O/c1-3-8-19-12-9-15(2,18-14(19)17-10-16)20-13-7-5-4-6-11(12)13/h1,4-7,12H,8-9H2,2H3,(H,17,18)", "smiles": "CC12CC(N(CC#C)\\C(=N\\C#N)\\N1)c3ccccc3O2"}, {"compound_id": 3217111, "pref_name": "N,N-DIMETHYLACRYLAMIDE", "inchikey": "YLGYACDQVQQZSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO/c1-4-5(7)6(2)3/h4H,1H2,2-3H3", "smiles": "CN(C)C(=O)C=C"}, {"compound_id": 3428625, "pref_name": "3-(2,4-DICHLORO-PHENYL)-1-(4-METHOXY-PHENYL)-PROPENONE ", "inchikey": "UJAKORSMLGOYRP-WEVVVXLNSA-N", "inchi": "InChI=1S/C16H12Cl2O2/c1-20-14-7-3-12(4-8-14)16(19)9-5-11-2-6-13(17)10-15(11)18/h2-10H,1H3/b9-5+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3437991, "pref_name": "2-((4-NITROPHENYLIMINO)METHYL)PHENOL", "inchikey": "OEJXTWLBSDOISG-NTEUORMPSA-N", "inchi": "InChI=1S/C13H10N2O3/c16-13-4-2-1-3-10(13)9-14-11-5-7-12(8-6-11)15(17)18/h1-9,16H/b14-9+", "smiles": "Oc1ccccc1\\C=N\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3456432, "pref_name": "1,1,1-TRIFLUORO-3-(OCTYLTHIO)HEXAN-2-ONE", "inchikey": "QFBLAZRMMMFKEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25F3OS/c1-3-5-6-7-8-9-11-19-12(10-4-2)13(18)14(15,16)17/h12H,3-11H2,1-2H3", "smiles": "CCCCCCCCSC(CCC)C(=O)C(F)(F)F"}, {"compound_id": 3427676, "pref_name": "2-(4-(3-(4-PHENYLPIPERAZIN-1-YL)PROPOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "LSZYSKUEBVDYTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N4O/c1-2-7-22(8-3-1)30-18-16-29(17-19-30)15-6-20-31-23-13-11-21(12-14-23)26-27-24-9-4-5-10-25(24)28-26/h1-5,7-14H,6,15-20H2,(H,27,28)", "smiles": "C(COc1ccc(cc1)c2nc3ccccc3[nH]2)CN4CCN(CC4)c5ccccc5"}, {"compound_id": 3452689, "pref_name": "3-(4-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBONYL)BENZOYLOXY)PROPYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE", "inchikey": "QJUFZFMTBORBOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H55NO6/c1-30-27-38-40(48(8,9)24-23-46(38,4)5)29-36(30)41(50)31-11-15-33(16-12-31)43(52)54-25-10-26-55-44(53)34-17-13-32(14-18-34)42(51)49-35-19-20-37-39(28-35)47(6,7)22-21-45(37,2)3/h11-20,27-29H,10,21-26H2,1-9H3,(H,49,51)", "smiles": "Cc1cc2c(cc1C(=O)c3ccc(cc3)C(=O)OCCCOC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C"}, {"compound_id": 3433422, "pref_name": "2-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]ACETIC ACID 1-METHYLETHYL ESTER", "inchikey": "QGRAEESETVQEAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN5O4/c1-5-23(9-14-6-7-16(19)20-8-14)18-15(24(26)27)10-22(12-21(18)4)11-17(25)28-13(2)3/h6-8,13H,5,9-12H2,1-4H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CC(=O)OC(C)C)CN2C)[N+](=O)[O-]"}, {"compound_id": 3433762, "pref_name": "1,5-DIMETHYLINDOLINE-2,3-DIONE", "inchikey": "XRSLHTIRZNFPFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c1-6-3-4-8-7(5-6)9(12)10(13)11(8)2/h3-5H,1-2H3", "smiles": "CN1C(=O)C(=O)c2cc(C)ccc12"}, {"compound_id": 3436488, "pref_name": "2-(4-NITROPHENYL)-3-{4-[(2-PHENYL-4-QUINAZOLINYL)AMINO]BENZOYL}-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "XGPYZKAOAKQFPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18N6O3S2/c36-27(34-28(40-29(39)33-34)20-12-16-22(17-13-20)35(37)38)19-10-14-21(15-11-19)30-26-23-8-4-5-9-24(23)31-25(32-26)18-6-2-1-3-7-18/h1-17H,(H-,30,31,32,33,36,39)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2sc([S-])n[n+]2C(=O)c3ccc(Nc4nc(nc5ccccc45)c6ccccc6)cc3"}, {"compound_id": 3198488, "pref_name": "3-(1H-IMIDAZOL-1-YL)PROPANENITRILE", "inchikey": "XEQIISVRKIKCLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1,4H2", "smiles": "N#CCCn1ccnc1"}, {"compound_id": 3214342, "pref_name": "BRASSINOLIDE", "inchikey": "IXVMHGVQKLDRKH-KNBKMWSGSA-N", "inchi": "InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1", "smiles": "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3217420, "pref_name": "2-METHYLBUTYL DECANOATE", "inchikey": "JRJPVFOFQVUVLG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O2/c1-4-6-7-8-9-10-11-12-15(16)17-13-14(3)5-2/h14H,4-13H2,1-3H3", "smiles": "O=C(OCC(C)CC)CCCCCCCCC"}, {"compound_id": 3195832, "pref_name": "2-TRIDECENENITRILE", "inchikey": "WKSPQBFDRTUGEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12H,2-10H2,1H3", "smiles": "CCCCCCCCCCC=CC#N"}, {"compound_id": 3438017, "pref_name": "4-(4-BROMOPHENYL)-2-(3,5-DIMETHOXYBENZYLTHIO)-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "FDYXBYFZUUVNSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16BrN3O3S/c1-26-15-7-12(8-16(9-15)27-2)11-28-20-23-18(17(10-22)19(25)24-20)13-3-5-14(21)6-4-13/h3-9H,11H2,1-2H3,(H,23,24,25)", "smiles": "COc1cc(CSC2=NC(=C(C#N)C(=O)N2)c3ccc(Br)cc3)cc(OC)c1"}, {"compound_id": 3435858, "pref_name": "1-(4-CHLOROPHENYL)-3-(FURAN-2-YL)-3-(PHENYLTHIO)PROPAN-1-ONE", "inchikey": "MZLMVODCMKCXMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClO2S/c20-15-10-8-14(9-11-15)17(21)13-19(18-7-4-12-22-18)23-16-5-2-1-3-6-16/h1-12,19H,13H2", "smiles": "Clc1ccc(cc1)C(=O)CC(Sc2ccccc2)c3occc3"}, {"compound_id": 3210104, "pref_name": "2,5-DIMETHYLTETRAHYDRO-3-FURYL THIO ACETATE", "inchikey": "VBWDDFZWJNZAEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2S/c1-5-4-8(6(2)10-5)11-7(3)9/h5-6,8H,4H2,1-3H3", "smiles": "O=C(C)SC1CC(C)OC1C"}, {"compound_id": 2319521, "pref_name": "BELNACASAN", "inchikey": "SJDDOCKBXFJEJB-MOKWFATOSA-N", "inchi": "InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1", "smiles": "CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C"}, {"compound_id": 3431689, "pref_name": "4-(6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZIN-3-YL)BENZAMIDE", "inchikey": "TUDJRPKDRCZAMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N6O/c17-16(23)11-3-1-10(2-4-11)14-7-19-15-8-18-13(9-22(14)15)12-5-20-21-6-12/h1-9H,(H2,17,23)(H,20,21)", "smiles": "NC(=O)c1ccc(cc1)c2cnc3cnc(cn23)c4cn[nH]c4"}, {"compound_id": 3194905, "pref_name": "3'H-CYCLOPROP[15,16]ANDROST-15-EN-17-ONE, 7-BROMO-3-(2,2-DIMETHYL-1-OXOPROPOXY)-5,6-EPOXYDIHYDRO-, (3\u00c3\u0178,5\u00c3\u0178,6\u00c3\u0178,7A,15A,16A)-", "inchikey": "NJOBSSPFBRMYST-DNLFMSLGSA-N", "inchi": "InChI=1S/C25H35BrO4/c1-22(2,3)21(28)29-12-6-9-24(5)15-7-8-23(4)17(13-10-14(13)19(23)27)16(15)18(26)20-25(24,11-12)30-20/h12-18,20H,6-11H2,1-5H3/t12-,13+,14-,15-,16+,17-,18-,20+,23-,24+,25+/m0/s1", "smiles": "CC(C)(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H]([C@@H]5C[C@@H]5C4=O)[C@@H]3[C@H](Br)[C@H]3O[C@@]23C1"}, {"compound_id": 3455794, "pref_name": "2-(3,5-BIS(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE ", "inchikey": "QDFJPPCRMSPLHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F6N4/c1-5-3-6(2)19-9(18-5)21-8(11(15,16)17)4-7(20-21)10(12,13)14/h3-4H,1-2H3", "smiles": "Cc1cc(C)nc(n1)n2nc(cc2C(F)(F)F)C(F)(F)F"}, {"compound_id": 3203285, "pref_name": "9-FLUORO-11\u00df-HYDROXY-16A,17-(ISOPROPYLIDENEDIOXY)PREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "BSHYASCHOGHGHW-PIQRJGQMSA-N", "inchi": "InChI=1/C24H31FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h8-10,16-19,28H,6-7,11-12H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC5OC(OC5(C(=O)C)C4(C)CC(O)C32F)(C)C)C"}, {"compound_id": 3220453, "pref_name": "5-CHLORO-1-PENTYL ACETATE", "inchikey": "ZCYVIAZIVJNAMO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13ClO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3", "smiles": "O=C(OCCCCCCl)C"}, {"compound_id": 3449756, "pref_name": "2-(4-(2-METHOXYPHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "DAYPAJSPEQJZTG-LDADJPATSA-N", "inchi": "InChI=1S/C17H19NO4/c1-3-21-18-12-13-20-14-8-10-15(11-9-14)22-17-7-5-4-6-16(17)19-2/h4-12H,3,13H2,1-2H3/b18-12+", "smiles": "CCO\\N=C\\COc1ccc(Oc2ccccc2OC)cc1"}, {"compound_id": 3232265, "pref_name": "THIAZOLE, 4,5-DIMETHYL-2-(2-METHYLPROPYL)-", "inchikey": "NSVPHVLZAKJSGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3", "smiles": "CC(C)Cc1nc(C)c(C)s1"}, {"compound_id": 3262227, "pref_name": "3-(HYDROXYMETHYL)PIPERIDINE-1-ETHANOL", "inchikey": "VFSVQEBUBVGABB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NO2/c10-5-4-9-3-1-2-8(6-9)7-11/h8,10-11H,1-7H2", "smiles": "OCCN1CCCC(CO)C1"}, {"compound_id": 3219243, "pref_name": "7-METHYLBENZ(C)ACRIDINE", "inchikey": "LZUFUDJVBHLHFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N/c1-12-14-7-4-5-9-17(14)19-18-15(12)11-10-13-6-2-3-8-16(13)18/h2-11H,1H3", "smiles": "Cc1c2ccccc2nc2c1ccc1ccccc21"}, {"compound_id": 3256788, "pref_name": "BENZENE-1,3,5-TRIYL TRINICOTINATE", "inchikey": "PTSXETMTZDEFBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H15N3O6/c28-22(16-4-1-7-25-13-16)31-19-10-20(32-23(29)17-5-2-8-26-14-17)12-21(11-19)33-24(30)18-6-3-9-27-15-18/h1-15H", "smiles": "O=C(Oc1cc(OC(=O)c2cccnc2)cc(OC(=O)c2cnccc2)c1)c1cnccc1"}, {"compound_id": 3233478, "pref_name": "1-[(4-ETHOXYPHENYL)AMINO]-4-[(3,3,5-TRIMETHYLCYCLOHEXYL)AMINO]ANTHRAQUINONE", "inchikey": "MJBSYEWZIOCLRR-UHFFFAOYSA-N", "inchi": "InChI=1/C31H34N2O3/c1-5-36-22-12-10-20(11-13-22)32-25-14-15-26(33-21-16-19(2)17-31(3,4)18-21)28-27(25)29(34)23-8-6-7-9-24(23)30(28)35/h6-15,19,21,32-33H,5,16-18H2,1-4H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(OCC)C=C4)C13)NC5CC(C)CC(C)(C)C5"}, {"compound_id": 3438074, "pref_name": "2-(1-((1-(4-ETHOXYPHENYL)ETHYLIDENEAMINO)METHYL)CYCLOHEXYL)ACETIC ACID", "inchikey": "YCQRRRHLJZYNCA-HMMYKYKNSA-N", "inchi": "InChI=1S/C19H27NO3/c1-3-23-17-9-7-16(8-10-17)15(2)20-14-19(13-18(21)22)11-5-4-6-12-19/h7-10H,3-6,11-14H2,1-2H3,(H,21,22)/b20-15+", "smiles": "CCOc1ccc(cc1)\\C(=N\\CC2(CC(=O)O)CCCCC2)\\C"}, {"compound_id": 3257880, "pref_name": "N-HYDROXY-1-[3-(TRIFLUOROMETHYL)PHENYL]PROPAN-2-AMINE", "inchikey": "WCJDAVUCGZTNMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12F3NO/c1-7(14-15)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14-15H,5H2,1H3", "smiles": "CC(CC1=CC(=CC=C1)C(F)(F)F)NO"}, {"compound_id": 3236964, "pref_name": "N-NITROSO-N-METHYLUREA", "inchikey": "ZRKWMRDKSOPRRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)", "smiles": "CN(N=O)C(=O)N"}, {"compound_id": 2318710, "pref_name": "CLIDINIUM", "inchikey": "HOOSGZJRQIVJSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1", "smiles": "C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2"}, {"compound_id": 3225340, "pref_name": "2-AMINO-5-CHLOROBENZENESULPHONIC ACID", "inchikey": "ZCGVPUAAMCMLTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)", "smiles": "Nc1c(cc(Cl)cc1)S(=O)(=O)O"}, {"compound_id": 2123195, "pref_name": "BETRIXABAN", "inchikey": "XHOLNRLADUSQLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)", "smiles": "COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1"}, {"compound_id": 3430904, "pref_name": "ESFENVALERATE", "inchikey": "NYPJDWWKZLNGGM-BJKOFHAPSA-N", "inchi": "InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m0/s1", "smiles": "CC(C)[C@@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3"}, {"compound_id": 3252407, "pref_name": "(Z)-HEPT-3-ENYL ACETATE", "inchikey": "AAYIYWGTGAUKQY-AATRIKPKSA-N", "inchi": "InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+", "smiles": "CCC/C=C/CCOC(C)=O"}, {"compound_id": 3430859, "pref_name": "PENITREM B", "inchikey": "CRPJNVUYZRFGAK-WKAGVDCZSA-N", "inchi": "InChI=1S/C37H45NO5/c1-16(2)29-28(39)32-37(43-32)23(41-29)11-12-34(6)35(7)20(10-13-36(34,37)40)30-27-26-22(38-31(27)35)9-8-18-14-17(3)19-15-21(25(19)24(18)26)33(4,5)42-30/h8-9,19-21,23,25,28-30,32,38-40H,1,3,10-15H2,2,4-7H3/t19-,20+,21+,23+,25+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1", "smiles": "CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]25O[C@@H]5[C@H]1O)[C@@H]6OC(C)(C)[C@H]7C[C@H]8[C@@H]7c9c(CC8=C)ccc%10[nH]c4c6c9%10"}, {"compound_id": 3454452, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-2-CYCLOHEXYLACETAMIDE", "inchikey": "GKHCCDVHRRFQCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClN2O/c1-12(13-7-9-15(18)10-8-13)20-17(21)16(11-19)14-5-3-2-4-6-14/h7-10,12,14,16H,2-6H2,1H3,(H,20,21)", "smiles": "CC(NC(=O)C(C#N)C1CCCCC1)c2ccc(Cl)cc2"}, {"compound_id": 3202047, "pref_name": "TRIS[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPYL] ORTHOBORATE", "inchikey": "ZOMVQCXUYPVEPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H48BN3O3/c1-19(2,13-23(7)8)16-26-22(27-17-20(3,4)14-24(9)10)28-18-21(5,6)15-25(11)12/h13-18H2,1-12H3", "smiles": "CN(C)CC(C)(C)COB(OCC(C)(C)CN(C)C)OCC(C)(C)CN(C)C"}, {"compound_id": 2123352, "pref_name": "CEFMENOXIME HYDROCHLORIDE", "inchikey": "MPTNDTIREFCQLK-UNVJPQNDSA-N", "inchi": "InChI=1S/2C16H17N9O5S3.ClH/c2*1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h2*5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H/b2*21-8-;/t2*9-,13-;/m11./s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.Cl"}, {"compound_id": 3435382, "pref_name": "2-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BUT-2-ENYLOXY)PHENYL METHYLCARBAMATE", "inchikey": "CERVNFNAHQTRKT-SNAWJCMRSA-N", "inchi": "InChI=1S/C19H18F3NO4/c1-23-18(24)27-17-7-3-2-6-16(17)26-13-5-4-12-25-15-10-8-14(9-11-15)19(20,21)22/h2-11H,12-13H2,1H3,(H,23,24)/b5-4+", "smiles": "CNC(=O)Oc1ccccc1OC\\C=C\\COc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3247391, "pref_name": "N,N'-((ACETYLIMINO)DIETHANE-1,2-DIYL)DISTEARAMIDE", "inchikey": "VCQYHVFEMBIZQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H83N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(47)43-36-38-45(40(3)46)39-37-44-42(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-39H2,1-3H3,(H,43,47)(H,44,48)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)C"}, {"compound_id": 3448340, "pref_name": "2-MESITYL-6,6-DIMETHYLDIHYDROPYRAZOLO[1,2-A]PYRAZOLE-1,3(2H,5H)-DIONE", "inchikey": "STTPRUGJJVKRFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O2/c1-10-6-11(2)13(12(3)7-10)14-15(20)18-8-17(4,5)9-19(18)16(14)21/h6-7,14H,8-9H2,1-5H3", "smiles": "Cc1cc(C)c(C2C(=O)N3CC(C)(C)CN3C2=O)c(C)c1"}, {"compound_id": 3203975, "pref_name": "ALPHA-AMINO-2,3-DIHYDRO-3-OXO-5-ISOXAZOLEACETIC ACID", "inchikey": "IRJCBFDCFXCWGO-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)", "smiles": "NC(C(O)=O)C1=CC(O)=NO1"}, {"compound_id": 3239774, "pref_name": "4,5-BIS(ACETOXYMETHYL)-2-METHYL-3-PYRIDYL LAURATE HYDROCHLORIDE", "inchikey": "LLIAEBRVLJUFFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H37NO6/c1-5-6-7-8-9-10-11-12-13-14-23(28)31-24-18(2)25-15-21(16-29-19(3)26)22(24)17-30-20(4)27/h15H,5-14,16-17H2,1-4H3", "smiles": "[Cl-].CCCCCCCCCCCC(=O)Oc1c(COC(=O)C)c(COC(=O)C)cnc1C.[H+]"}, {"compound_id": 3256677, "pref_name": "MAACKIAIN", "inchikey": "HUKSJTUUSUGIDC-ZBEGNZNMSA-N", "inchi": "InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1", "smiles": "c1cc2c(cc1O)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4"}, {"compound_id": 3239653, "pref_name": "BARIUM HYDROXIDE", "inchikey": "RQPZNWPYLFFXCP-UHFFFAOYSA-L", "inchi": "InChI=1/Ba.2H2O/h;2*1H2/q+2;;/p-2", "smiles": "[OH-].[OH-].[Ba+2]"}, {"compound_id": 3246993, "pref_name": "COBALTOCENIUM HEXAFLUOROPHOSPHATE(1-)", "inchikey": "VXNFGZJERMUENM-UHFFFAOYSA-N", "inchi": "InChI=1S/2C5H5.Co/c2*1-2-4-5-3-1;/h2*1-5H;/q;;+3", "smiles": "C.F[P-](F)(F)(F)(F)F.[Co+3]([CH-]1C=CC=C1)[CH-]2C=CC=C2"}, {"compound_id": 3217657, "pref_name": 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"C1(O)(c2cc(OC)ccc2)C(CCCC1O)CN(C3C(C(C(C(O3)C(O)=O)O)O)O)(C)(Cl)C"}, {"compound_id": 3247437, "pref_name": "1,1'-(OXYBIS(PROPYLENEOXY))BIS(3-(PERFLUORO-7-METHYLOCTYL)PROPAN-2-OL)", "inchikey": "QIWKDYIRAPMRPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24F38O5/c1-9(5-71-7-11(69)3-13(31,32)17(37,38)21(45,46)25(53,54)23(49,50)19(41,42)15(35,27(57,58)59)28(60,61)62)73-10(2)6-72-8-12(70)4-14(33,34)18(39,40)22(47,48)26(55,56)24(51,52)20(43,44)16(36,29(63,64)65)30(66,67)68/h9-12,69-70H,3-8H2,1-2H3", "smiles": "CC(COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(C)COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3228852, "pref_name": "NICOTINALDEHYDE (3-PYRIDYLMETHYLENE)HYDRAZONE", "inchikey": "OOXNKQISMJMZRH-RMASCIKSSA-N", "inchi": "InChI=1/C12H10N4/c1-3-11(7-13-5-1)9-15-16-10-12-4-2-6-14-8-12/h1-10H", "smiles": "N(N=CC=1C=NC=CC1)=CC=2C=NC=CC2"}, {"compound_id": 3235700, "pref_name": "5-CHLORO-2-NITROANISOLE", "inchikey": "ABEUJUYEUCCZQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3", "smiles": "COc1c(ccc(Cl)c1)[N+](=O)[O-]"}, {"compound_id": 3195237, "pref_name": "3-OXO-2-PROPYLPENTANOIC ACID", "inchikey": "PPYHXKUZTSZTQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)", "smiles": "CCCC(C(O)=O)C(=O)CC"}, {"compound_id": 3216528, "pref_name": "4-BENZYLOXYBROMOBENZENE", "inchikey": "OUQSGILAXUXMGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2", "smiles": "Brc1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3200117, "pref_name": "ETHYLPHENYLDITIOCARBAMATE OF NA", "inchikey": "PBOZLWAJUOCHAY-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H11NS2.Na/c1-2-10(9(11)12)8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H,11,12);/q;+1/p-1", "smiles": "[Na+].CCN(C([S-])=S)C1=CC=CC=C1"}, {"compound_id": 3449359, "pref_name": "3-METHYL-1-PHENYL-6-(TRIFLUOROMETHYL)PYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "QHRFOLHYNKFFJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F3N3S2/c1-7-9-10(17-12(13(14,15)16)21-11(9)20)19(18-7)8-5-3-2-4-6-8/h2-6H,1H3", "smiles": "Cc1nn(c2ccccc2)c3N=C(SC(=S)c13)C(F)(F)F"}, {"compound_id": 3235186, "pref_name": "9H-FLUORENE-9-CARBOXYLIC ACID, 2,7-DICHLORO-9-HYDROXY-, METHYL ESTER", "inchikey": "VUIOHZGBOYTDSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2O3/c15-7-1-3-9-10-4-2-8(16)6-12(10)14(19,13(17)18)11(9)5-7/h1-6,19H,(H,17,18)", "smiles": "OC(=O)C1(O)c2cc(Cl)ccc2c3ccc(Cl)cc13"}, {"compound_id": 3426892, "pref_name": "CARVACROL", "inchikey": "RECUKUPTGUEGMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3", "smiles": "CC(C)c1ccc(C)c(O)c1"}, {"compound_id": 3249921, "pref_name": "SPA-11DC", "inchikey": "BLAGYSGUDRRKNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O7S/c20-18(21)9-4-2-1-3-7-15(8-5-6-10-19(22)23)16-11-13-17(14-12-16)27(24,25)26/h11-15H,1-10H2,(H,20,21)(H,22,23)(H,24,25,26)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCCC(=O)O)CCCCCCC(=O)O"}, {"compound_id": 3195269, "pref_name": "1,9-DICHLORONONANE", "inchikey": "JMGRNJZUQCEJDB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18Cl2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2", "smiles": "ClCCCCCCCCCCl"}, {"compound_id": 3439357, "pref_name": "5-BENZYL-2-(PROPYLSULFONYL)-4-(2-FURYLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "OBROEOZVOVBTAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O4S/c1-2-11-25(22,23)20-17(21)19(13-15-9-6-10-24-15)16(18-20)12-14-7-4-3-5-8-14/h3-10H,2,11-13H2,1H3", "smiles": "CCCS(=O)(=O)N1N=C(Cc2ccccc2)N(Cc3occc3)C1=O"}, {"compound_id": 3229623, "pref_name": "5-HYDROXYSEDAMINE", "inchikey": "AJJJRSKTRLDSEB-IHRRRGAJSA-N", "inchi": "InChI=1S/C14H21NO2/c1-15-10-13(16)8-7-12(15)9-14(17)11-5-3-2-4-6-11/h2-6,12-14,16-17H,7-10H2,1H3/t12-,13-,14-/m0/s1", "smiles": "CN1C[C@H](CC[C@H]1C[C@@H](C2=CC=CC=C2)O)O"}, {"compound_id": 3221667, "pref_name": "2-CHLORO-4-METHYLANILINE", "inchikey": "XGYLSRFSXKAYCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3", "smiles": "Cc1ccc(N)c(Cl)c1"}, {"compound_id": 3201366, "pref_name": "DIALLATE (TRANS)", "inchikey": "SPANOECCGNXGNR-WEVVVXLNSA-N", "inchi": "InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5+", "smiles": "CC(C)N(C(C)C)C(=O)SCC(Cl)=C/Cl"}, {"compound_id": 3215682, "pref_name": "CARBAMIC ACID, [2-(PHENYLTHIO)PHENYL]-, PHENYL ESTER", "inchikey": "FWULFEHVLSQUBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO2S/c21-19(22-15-9-3-1-4-10-15)20-17-13-7-8-14-18(17)23-16-11-5-2-6-12-16/h1-14H,(H,20,21)", "smiles": "C1=CC=C(C=C1)OC(=O)NC2=CC=CC=C2SC3=CC=CC=C3"}, {"compound_id": 3194913, "pref_name": "N-HEXADECYL-1-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "MQBLEOBEYBESAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C27H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-28-27(30)25-21-20-23-18-15-16-19-24(23)26(25)29/h15-16,18-21,29H,2-14,17,22H2,1H3,(H,28,30)", "smiles": "O=C(NCCCCCCCCCCCCCCCC)C=1C=CC=2C=CC=CC2C1O"}, {"compound_id": 3206968, "pref_name": "DI(TERT-BUTYL) METHYLDIPEROXYSUCCINATE", "inchikey": "VEOMCUUTIYXSLV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O6/c1-9(11(15)17-19-13(5,6)7)8-10(14)16-18-12(2,3)4/h9H,8H2,1-7H3", "smiles": "O=C(OOC(C)(C)C)CC(C(=O)OOC(C)(C)C)C"}, {"compound_id": 3194734, "pref_name": "EXO-P-(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)PHENOL", "inchikey": "DUDPYRGZUMHGFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22O/c1-15(2)12-8-9-16(15,3)14(10-12)11-4-6-13(17)7-5-11/h4-7,12,14,17H,8-10H2,1-3H3", "smiles": "OC1=CC=C(C=C1)C2CC3CCC2(C)C3(C)C"}, {"compound_id": 3200207, "pref_name": "7-BROMO-5-CHLOROQUINOLIN-OL", "inchikey": "AFLLVELQLSQJHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5BrClNO/c10-5-3-7(11)6-1-2-9(13)12-8(6)4-5/h1-4H,(H,12,13)", "smiles": "ClC1=CC(Br)=CC2=C1C=CC(=O)N2"}, {"compound_id": 3454788, "pref_name": "N,N-DIMETHYL-1,3-DINITRO-5,5-DIPROPYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-AMINE", "inchikey": "RVQKUAUPDSMTMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27N3O4/c1-5-9-18(10-6-2)11-7-8-13-14(18)12-15(20(22)23)17(19(3)4)16(13)21(24)25/h12H,5-11H2,1-4H3", "smiles": "CCCC1(CCC)CCCc2c(c(N(C)C)c(cc12)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3452657, "pref_name": "(5-BROMO-1-BENZOFURAN-2-YL)(4-BROMOPHENYL)METHANONE", "inchikey": "HVBKZFXTROARPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Br2O2/c16-11-3-1-9(2-4-11)15(18)14-8-10-7-12(17)5-6-13(10)19-14/h1-8H", "smiles": "Brc1ccc(cc1)C(=O)c2oc3ccc(Br)cc3c2"}, {"compound_id": 3220248, "pref_name": "HEPTANE, 1,1'-OXYBIS-", "inchikey": "UJEGHEMJVNQWOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3", "smiles": "CCCCCCCOCCCCCCC"}, {"compound_id": 3225563, "pref_name": "PENTANAMIDE, N-[5-[[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-1-OXOBUTYL]AMINO]-2-CHLOROPHENYL]-4,4-DIMETHYL-3-OXO-", "inchikey": "ITHPSMPRJDBHIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H47ClN2O4/c1-10-32(6,7)22-14-17-27(24(19-22)33(8,9)11-2)40-18-12-13-29(38)35-23-15-16-25(34)26(20-23)36-30(39)21-28(37)31(3,4)5/h14-17,19-20H,10-13,18,21H2,1-9H3,(H,35,38)(H,36,39)", "smiles": "CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c2)c(c1)C(C)(C)CC"}, {"compound_id": 3453164, "pref_name": "N-(4-FLUORO-3-PHENOXYBENZYLIDENE)-3-(5-(4-FLUORO-3-PHENOXYPHENYL)-1,2,4-OXADIAZOL-3-YL)-3,4-DIHYDRO-2HCHROMEN-2-AMINE", "inchikey": "RCONROPKVOUJPP-WVKHYPTHSA-N", "inchi": "InChI=1S/C36H25F2N3O4/c37-29-17-15-23(19-32(29)42-26-10-3-1-4-11-26)22-39-36-28(20-24-9-7-8-14-31(24)44-36)34-40-35(45-41-34)25-16-18-30(38)33(21-25)43-27-12-5-2-6-13-27/h1-19,21-22,28,36H,20H2/b39-22+", "smiles": "Fc1ccc(\\C=N\\C2Oc3ccccc3CC2c4noc(n4)c5ccc(F)c(Oc6ccccc6)c5)cc1Oc7ccccc7"}, {"compound_id": 3260921, "pref_name": "1,4-DIISOBUTYL HYDROGEN (Z)-N-(3-CARBOXYLATOACRYLOYL)-N-OCTADECYL-L-ASPARTATE", "inchikey": "ZPEJPAMJQKGGSF-VHXPQNKSSA-N", "inchi": "InChI=1S/C34H61NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-35(30(36)23-24-31(37)38)32(33(39)41-26-28(2)3)34(40)42-27-29(4)5/h23-24,28-29,32H,6-22,25-27H2,1-5H3,(H,37,38)/b24-23-", "smiles": "CCCCCCCCCCCCCCCCCCCN(C(C(=O)OCC(C)C)C(=O)OCC(C)C)C(=O)C=C/C(O)=O"}, {"compound_id": 3431997, "pref_name": "SID4256017 ", "inchikey": "VLUWXAXUFWOUPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2S/c1-9-7-11(14-16-9)13-12(15)8-17-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,14,15)", "smiles": "Cc1onc(NC(=O)CSc2ccccc2)c1"}, {"compound_id": 3243371, "pref_name": "DIMETAMFETAMINE", "inchikey": "OBDSVYOSYSKVMX-JTQLQIEISA-N", "smiles": "CC(CC1=CC=CC=C1)N(C)C"}, {"compound_id": 3447085, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(4-BROMOPHENYL)PROP-2-EN-1-ONE", "inchikey": "GHHOFZAKXXIPLB-JXMROGBWSA-N", "inchi": "InChI=1S/C16H11BrN2O/c17-12-8-5-11(6-9-12)7-10-15(20)16-18-13-3-1-2-4-14(13)19-16/h1-10H,(H,18,19)/b10-7+", "smiles": "Brc1ccc(\\C=C\\C(=O)c2nc3ccccc3[nH]2)cc1"}, {"compound_id": 3459204, "pref_name": "1-[3-(2-OXO-PYRROLIDIN-1-YL)-PROPYL]-PIPERAZINE-2,6-DIONE", "inchikey": "PFOVYUUUCNZYBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O3/c15-9-3-1-4-13(9)5-2-6-14-10(16)7-12-8-11(14)17/h12H,1-8H2", "smiles": "O=C1CCCN1CCCN2C(=O)CNCC2=O"}, {"compound_id": 3224044, "pref_name": "ZIMIDOBEN", "inchikey": "DPTKNRPHFRFPCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2/c15-12(11-4-2-1-3-5-11)16-9-8-14-7-6-13-10-14/h1-7,10H,8-9H2", "smiles": "O=C(OCCn1ccnc1)c2ccccc2"}, {"compound_id": 3196758, "pref_name": "1,1,3,3-TETRACHLOROPROPANONE", "inchikey": "DJWVKJAGMVZYFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2Cl4O/c4-2(5)1(8)3(6)7/h2-3H", "smiles": "ClC(Cl)C(=O)C(Cl)Cl"}, {"compound_id": 3229223, "pref_name": "4-((4-AMINO-9,10-DIHYDRO-3-METHYL-9,10-DIOXO-1-ANTHRYL)AMINO)TOLUENE-3-SULPHONIC ACID", "inchikey": "NPTFPGVUCJVNBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O5S/c1-11-7-8-15(17(9-11)30(27,28)29)24-16-10-12(2)20(23)19-18(16)21(25)13-5-3-4-6-14(13)22(19)26/h3-10,24H,23H2,1-2H3,(H,27,28,29)", "smiles": "Cc1cc(c(Nc2cc(C)c(N)c3c2C(=O)c2c(cccc2)C3=O)cc1)S(=O)(=O)O"}, {"compound_id": 3455890, "pref_name": "(E)-N-METHOXY-2-(5-METHYLISOXAZOL-3-YLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "AMAUJGYGRVUUJH-IZZDOVSWSA-N", "inchi": "InChI=1S/C8H8N4O3/c1-5-3-7(12-15-5)10-8(13)6(4-9)11-14-2/h3H,1-2H3,(H,10,12,13)/b11-6+", "smiles": "CO\\N=C(/C#N)\\C(=O)Nc1cc(C)on1"}, {"compound_id": 3460993, "pref_name": "DICHLOBENIL", "inchikey": "YOYAIZYFCNQIRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H", "smiles": "Clc1cccc(Cl)c1C#N"}, {"compound_id": 3241187, "pref_name": "SULFOPYRUVATE", "inchikey": "BUTHMSUEBYPMKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)", "smiles": "O=C(O)C(=O)CS(=O)(=O)O"}, {"compound_id": 3200450, "pref_name": "(3\u00df,5Z,7E)-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-3,24,25-TRIOL", "inchikey": "FCKJYANJHNLEEP-PWDWTJFCSA-N", "inchi": "InChI=1/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3", "smiles": "OC1CC(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(O)(C)C)C(=C)CC1"}, {"compound_id": 3230401, "pref_name": "7-OCTEN-1-OL, 3,7-DIMETHYL-, 1-ACETATE", "inchikey": "WNXJCQNXNOOMDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h11H,1,5-9H2,2-4H3", "smiles": "CC(CCCC(C)=C)CCOC(C)=O"}, {"compound_id": 3249812, "pref_name": "(5Z)-3-METHYLCYCLOTETRADEC-5-EN-1-ONE", "inchikey": "ZFGBKXBPHOUSJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-14-11-9-7-5-3-2-4-6-8-10-12-15(16)13-14/h7,9,14H,2-6,8,10-13H2,1H3", "smiles": "CC1CC=CCCCCCCCCC(=O)C1"}, {"compound_id": 3196159, "pref_name": "2-CYCLOHEXEN-1-ONE, 3,5-DIETHYL-2,6-DIMETHYL-", "inchikey": "QPWHFFFXFHDUMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O/c1-5-10-7-11(6-2)9(4)12(13)8(10)3/h8,10H,5-7H2,1-4H3", "smiles": "CCC1CC(=C(C)C(=O)C1C)CC"}, {"compound_id": 3426837, "pref_name": "5-(((1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(3-(CARBOXYMETHYL)-3-METHYLPENTANOYLOXY)-5A,5B,8,8,11A-PENTAMETHYL-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)-3-ETHYL-3-METHYL-5-OXOPENTANOIC ACID ", "inchikey": "CJQOTZJAVRNLRG-CKEIDAIISA-N", "inchi": "InChI=1S/C46H74O8/c1-12-41(7,24-35(47)48)26-37(51)53-28-46-21-16-30(29(3)4)39(46)31-14-15-33-43(9)19-18-34(54-38(52)27-42(8,13-2)25-36(49)50)40(5,6)32(43)17-20-45(33,11)44(31,10)22-23-46/h30-34,39H,3,12-28H2,1-2,4-11H3,(H,47,48)(H,49,50)/t30-,31+,32-,33+,34-,39+,41?,42?,43-,44+,45+,46+/m0/s1", "smiles": "CCC(C)(CC(=O)O)CC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(CC)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C(=C)C"}, {"compound_id": 3443464, "pref_name": "(2-AMINO-6-PHENYL-4,5,6,7-TETRAHYDROBENZO[B]THIOPHEN-3-YL)(4-CHLOROPHENYL)METHANONE", "inchikey": "LHRFEXUPWXOOKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClNOS/c22-16-9-6-14(7-10-16)20(24)19-17-11-8-15(12-18(17)25-21(19)23)13-4-2-1-3-5-13/h1-7,9-10,15H,8,11-12,23H2", "smiles": "Nc1sc2CC(CCc2c1C(=O)c3ccc(Cl)cc3)c4ccccc4"}, {"compound_id": 3243118, "pref_name": "8,8-DIOCTYL-1,4-DIOXA-7,9-DITHIA-8-STANNACYCLOUNDECANE-5,11-DIONE", "inchikey": "XTFWXVDCMIKXBZ-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H17.C6H10O4S2.Sn/c2*1-3-5-7-8-6-4-2;7-5(3-11)9-1-2-10-6(8)4-12;/h2*1,3-8H2,2H3;11-12H,1-4H2;/q;;;+2/p-2/rC22H42O4S2Sn/c1-3-5-7-9-11-13-17-29(18-14-12-10-8-6-4-2)27-19-21(23)25-15-16-26-22(24)20-28-29/h3-20H2,1-2H3", "smiles": "O=C1OCCOC(=O)CS[Sn](SC1)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3195852, "pref_name": "BENZENE, DIBROMOETHENYL-", "inchikey": "CYLVUSZHVURAOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br2/c9-8(10)6-7-4-2-1-3-5-7/h1-6H", "smiles": "BrC(Br)=Cc1ccccc1"}, {"compound_id": 3450918, "pref_name": "5-(3-PYRIDYL)-1,2,4-THIADIAZOLE", "inchikey": "NHOPCJUJLQUNMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3S/c1-2-6(4-8-3-1)7-9-5-10-11-7/h1-5H", "smiles": "c1cncc(c1)c2ncns2"}, {"compound_id": 2126033, "pref_name": "BMS-911543", "inchikey": "JCINBYQJBYJGDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)", "smiles": "CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21"}, {"compound_id": 3235822, "pref_name": "1-METHOXY-2-NITROBENZENE", "inchikey": "CFBYEGUGFPZCNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3", "smiles": "COc1ccccc1[N+]([O-])=O"}, {"compound_id": 3229653, "pref_name": "C10-DATS", "inchikey": "RNUUGPYDXUVEBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O3S/c1-3-4-5-6-13-8-7-12(2)15-10-9-14(11-16(13)15)20(17,18)19/h9-13H,3-8H2,1-2H3,(H,17,18,19)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2C)CCCCC"}, {"compound_id": 3453042, "pref_name": "2-(2-NITROPHENYL)1-METHYL-3-PHENYL-3,4-DIHYDRO-1HBENZO[E][1,2,4]TRIAZEPIN-5(2H)-ONE", "inchikey": "KHLZJMZQFWBCDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N4O3/c1-23-18-13-7-5-11-16(18)20(26)22-24(15-9-3-2-4-10-15)21(23)17-12-6-8-14-19(17)25(27)28/h2-14,21H,1H3,(H,22,26)", "smiles": "CN1C(N(NC(=O)c2ccccc12)c3ccccc3)c4ccccc4[N+](=O)[O-]"}, {"compound_id": 3215100, "pref_name": "DEMETHOXYCURCUMIN", "inchikey": "HJTVQHVGMGKONQ-LUZURFALSA-N", "inchi": "InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+", "smiles": "COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O)ccc1O"}, {"compound_id": 3202716, "pref_name": "5-METHYLTETRAHYDROFOLIC ACID", "inchikey": "ZNOVTXRBGFNYRX-STQMWFEESA-N", "inchi": "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1", "smiles": "O=C(O)C(NC(=O)c1ccc(cc1)NCC3N(/C2=C(/N/C(=NC2=O)N)NC3)C)CCC(=O)O"}, {"compound_id": 3194605, "pref_name": "THIOPHENE, TETRAHYDRO-, 1-OXIDE", "inchikey": "ISXOBTBCNRIIQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2", "smiles": "C1CCS(=O)C1"}, {"compound_id": 3453274, "pref_name": "NEREISTOXIN", "inchikey": "DSOOGBGKEWZRIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3", "smiles": "CN(C)C1CSSC1"}, {"compound_id": 3252989, "pref_name": "[3-(5-CHLORO-2-METHOXYPHENYL)-1-METHYL-2-TRIAZENYL]ACETIC ACID", "inchikey": "GTGAPSOELDTFTP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12ClN3O3/c1-14(6-10(15)16)13-12-8-5-7(11)3-4-9(8)17-2/h3-5H,6H2,1-2H3,(H,15,16)", "smiles": "O=C(O)CN(N=NC1=CC(Cl)=CC=C1OC)C"}, {"compound_id": 2127618, "pref_name": "ONALESPIB LACTATE", "inchikey": "VYRWEWHOAMGLLW-WNQIDUERSA-N", "inchi": "InChI=1S/C24H31N3O3.C3H6O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26;1-2(4)3(5)6/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3;2,4H,1H3,(H,5,6)/t;2-/m.0/s1", "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O.C[C@H](O)C(=O)O"}, {"compound_id": 3426909, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-(PHENYLFORMAMIDO)-3-(PYRIDIN-2-YL)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE ", "inchikey": "AOIBQTURKXOCIP-JKZNWJFHSA-N", "inchi": "InChI=1S/C46H50N2O14/c1-24-30(60-42(56)35(52)34(29-19-13-14-20-47-29)48-40(54)27-15-9-7-10-16-27)22-46(57)39(61-41(55)28-17-11-8-12-18-28)37-44(6,31(51)21-32-45(37,23-58-32)62-26(3)50)38(53)36(59-25(2)49)33(24)43(46,4)5/h7-20,30-32,34-37,39,51-52,57H,21-23H2,1-6H3,(H,48,54)/t30-,31-,32+,34-,35+,36+,37-,39-,44+,45-,46+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccn7)C(=C1C5(C)C)C"}, {"compound_id": 3218833, "pref_name": "N-(2-CHLOROETHYL)-3-OXOBUTYRAMIDE", "inchikey": "TXICEFBDNMLWRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10ClNO2/c1-5(9)4-6(10)8-3-2-7/h2-4H2,1H3,(H,8,10)", "smiles": "CC(=O)CC(=O)NCCCl"}, {"compound_id": 3193205, "pref_name": "TAUROLITHOCHOLIC ACID 3-SULFATE", "inchikey": "HSNPMXROZIQAQD-GBURMNQMSA-N", "inchi": "InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1", "smiles": "OC(=NCCS(=O)(=O)O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)O)C"}, {"compound_id": 3258995, "pref_name": "ENOLICAM", "inchikey": "NVUVQJFBVOFPIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl3NO4S/c18-9-1-4-15-12(7-9)16(22)11(5-6-26(15,24)25)17(23)21-10-2-3-13(19)14(20)8-10/h1-4,7-8,11H,5-6H2,(H,21,23)", "smiles": "OC(Nc1ccc(Cl)c(Cl)c1)=C2/CC[S](=O)(=O)c3ccc(Cl)cc3C2=O"}, {"compound_id": 3232339, "pref_name": "2-CHLORO-6-FLUOROBENZOYL CHLORIDE", "inchikey": "GFNAJZAKJGKJCS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3Cl2FO/c8-4-2-1-3-5(10)6(4)7(9)11/h1-3H", "smiles": "O=C(Cl)C=1C(F)=CC=CC1Cl"}, {"compound_id": 3446321, "pref_name": "N-(CYCLOHEXYLCARBAMOYL)-4-(3-(THIOPHEN-2-YL)INDENO[1,2-C]PYRAZOL-2(4H)-YL)BENZENESULFONAMIDE", "inchikey": "XLUBDOGELRJOOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O3S2/c32-27(28-19-8-2-1-3-9-19)30-36(33,34)21-14-12-20(13-15-21)31-26(24-11-6-16-35-24)23-17-18-7-4-5-10-22(18)25(23)29-31/h4-7,10-16,19H,1-3,8-9,17H2,(H2,28,30,32)", "smiles": "O=C(NC1CCCCC1)NS(=O)(=O)c2ccc(cc2)n3nc4c(Cc5ccccc45)c3c6cccs6"}, {"compound_id": 3441847, "pref_name": "2-[PENT-1,3-DIYNYL]-5[4-ACETOXY-3-CHLOROBUT-1-YNYL]-THIOPHENE", "inchikey": "ATXWWAJKDXZDBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClO2S/c1-3-4-5-6-14-9-10-15(19-14)8-7-13(16)11-18-12(2)17/h9-10,13H,11H2,1-2H3", "smiles": "CC#CC#Cc1ccc(C#CC(Cl)COC(=O)C)s1"}, {"compound_id": 3230633, "pref_name": "3-AMINOACETANILIDE", "inchikey": "PEMGGJDINLGTON-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,9H2,1H3,(H,10,11)", "smiles": "CC(=O)Nc1cc(N)ccc1"}, {"compound_id": 3229218, "pref_name": "METHYL 2-METHYLBENZOATE", "inchikey": "WVWZECQNFWFVFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3-6H,1-2H3", "smiles": "COC(=O)c1c(C)cccc1"}, {"compound_id": 3441183, "pref_name": "METHYL 2-HYDROXY-6-METHOXYBENZOATE", "inchikey": "YRJIMTHQIPOSJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-7-5-3-4-6(10)8(7)9(11)13-2/h3-5,10H,1-2H3", "smiles": "COC(=O)c1c(O)cccc1OC"}, {"compound_id": 3218066, "pref_name": "3-[(4-FLUOROPHENYL)SULFANYL]-2-HYDROXY-2-METHYLPROPANOIC ACID", "inchikey": "CTYJERNWLVBMTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11FO3S/c1-10(14,9(12)13)6-15-8-4-2-7(11)3-5-8/h2-5,14H,6H2,1H3,(H,12,13)", "smiles": "CC(O)(CSc1ccc(F)cc1)C(O)=O"}, {"compound_id": 3454803, "pref_name": "2,2,2-TRIBROMO-1-(1,3,5,5-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)ETHANONE", "inchikey": "QNTGJCLQZVHWHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19Br3O/c1-9-8-12-11(6-5-7-15(12,3)4)10(2)13(9)14(20)16(17,18)19/h8H,5-7H2,1-4H3", "smiles": "Cc1cc2c(CCCC2(C)C)c(C)c1C(=O)C(Br)(Br)Br"}, {"compound_id": 3452728, "pref_name": "5-(4-(7-PHENOXYHEPTYL)PIPERAZIN-1-YL)PENTAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "UZJNVGWMLSFMMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H39N3O.3ClH/c23-14-8-5-10-16-25-19-17-24(18-20-25)15-9-2-1-3-11-21-26-22-12-6-4-7-13-22;;;/h4,6-7,12-13H,1-3,5,8-11,14-21,23H2;3*1H", "smiles": "Cl.Cl.Cl.NCCCCCN1CCN(CCCCCCCOc2ccccc2)CC1"}, {"compound_id": 3227082, "pref_name": "1,6-DIMETHYLNAPHTHALENE", "inchikey": "CBMXCNPQDUJNHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3", "smiles": "Cc1cc2cccc(C)c2cc1"}, {"compound_id": 3223953, "pref_name": "(PENTAFLUOROPHENYL)ACETIC ACID", "inchikey": "LGCODSNZJOVMHV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)", "smiles": "O=C(O)CC=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 3204420, "pref_name": "EUROPIUM OXIDE (EUO)", "inchikey": "FYZGFASBNJXJGO-UHFFFAOYSA-N", "inchi": "InChI=1S/Eu.O", "smiles": "O=[Eu]"}, {"compound_id": 3231243, "pref_name": "N''-(4-CYANOPHENYL)GUANIDINE", "inchikey": "BTDGLZSKNFJBER-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12)", "smiles": "NC(N)=Nc1ccc(cc1)C#N"}, {"compound_id": 3236481, "pref_name": "6'-(DIETHYLAMINO)-2'-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO]SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "MIQPMCGYNFUTPE-UHFFFAOYSA-N", "inchi": "InChI=1/C31H25F3N2O3/c1-3-36(4-2)22-13-14-25-28(18-22)38-27-15-12-21(35-20-9-7-8-19(16-20)31(32,33)34)17-26(27)30(25)24-11-6-5-10-23(24)29(37)39-30/h5-18,35H,3-4H2,1-2H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)NC5=CC=CC(=C5)C(F)(F)F)N(CC)CC)C=6C=CC=CC16"}, {"compound_id": 3445545, "pref_name": "4-O-DEMETHYLEPIPODOPHYLLOTOXINYL-ISONICOTINATE", "inchikey": "MPVUUZXRTUWVRS-YMACDFMISA-N", "inchi": "InChI=1S/C27H23NO9/c1-32-20-7-14(8-21(33-2)24(20)29)22-15-9-18-19(36-12-35-18)10-16(15)25(17-11-34-27(31)23(17)22)37-26(30)13-3-5-28-6-4-13/h3-10,17,22-23,25,29H,11-12H2,1-2H3/t17-,22+,23-,25+/m0/s1", "smiles": "COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)c4ccncc4)c5cc6OCOc6cc25"}, {"compound_id": 3429328, "pref_name": "2-[4-(4'-CARBOXY-4-CHLOROBIPHENYL-2-YLMETHOXY)PHENYL]-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "KCQLAJFCUNNGOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H29ClN2O5/c35-26-13-16-29(21-6-8-23(9-7-21)33(38)39)25(18-26)20-42-28-14-10-22(11-15-28)32-36-30-19-24(34(40)41)12-17-31(30)37(32)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,38,39)(H,40,41)", "smiles": "OC(=O)c1ccc(cc1)c2ccc(Cl)cc2COc3ccc(cc3)c4nc5cc(ccc5n4C6CCCCC6)C(=O)O"}, {"compound_id": 3217457, "pref_name": "N-(N-(N2,N6-BIS((BENZYLOXY)CARBONYL)-L-LYSYL)GLYCYL)GLYCINE", "inchikey": "FIHSHUVRQWJTPB-NRFANRHFSA-N", "inchi": "InChI=1S/C26H32N4O8/c31-22(28-16-23(32)33)15-29-24(34)21(30-26(36)38-18-20-11-5-2-6-12-20)13-7-8-14-27-25(35)37-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,27,35)(H,28,31)(H,29,34)(H,30,36)(H,32,33)/t21-/m1/s1", "smiles": "OC(=O)CNC(=O)CNC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1"}, {"compound_id": 3200822, "pref_name": "DODEC-4-EN-1-AL", "inchikey": "MMCDSVCBSAMNPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-9,12H,2-7,10-11H2,1H3/b9-8+", "smiles": "CCCCCCC/C=C/CCC=O"}, {"compound_id": 3203118, "pref_name": "3,5-BIS(BENZYL)PYRIDINE", "inchikey": "DZTRFEMKGXEPBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N/c1-3-7-16(8-4-1)11-18-13-19(15-20-14-18)12-17-9-5-2-6-10-17/h1-10,13-15H,11-12H2", "smiles": "C(c1ccccc1)c1cc(Cc2ccccc2)cnc1"}, {"compound_id": 3196654, "pref_name": "FENSPIRIDE", "inchikey": "FVNFBBAOMBJTST-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)", "smiles": "OC1=NCC2(CCN(CCc3ccccc3)CC2)O1"}, {"compound_id": 3426780, "pref_name": "PENTANAL", "inchikey": "HGBOYTHUEUWSSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3", "smiles": "CCCCC=O"}, {"compound_id": 3211861, "pref_name": "1-METHYL-4-(1-METHYLVINYL)CYCLOHEXANE-1,2-DIOL", "inchikey": "WKZWTZTZWGWEGE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3", "smiles": "OC1CC(C(=C)C)CCC1(O)C"}, {"compound_id": 3437115, "pref_name": "1-(1-(2,2-DIMETHYLCHROMAN-6-YL)-3-PHENYLPROP-2-YNYL)PIPERIDINE", "inchikey": "LIEJLSXSUOOPBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29NO/c1-25(2)16-15-22-19-21(12-14-24(22)27-25)23(26-17-7-4-8-18-26)13-11-20-9-5-3-6-10-20/h3,5-6,9-10,12,14,19,23H,4,7-8,15-18H2,1-2H3", "smiles": "CC1(C)CCc2cc(ccc2O1)C(C#Cc3ccccc3)N4CCCCC4"}, {"compound_id": 3260687, "pref_name": "PENTACAINE", "inchikey": "HVYGHQWGUABUST-VQCQRNETSA-N", "inchi": "InChI=1S/C22H34N2O3/c1-2-3-8-16-26-19-11-9-10-18(17-19)23-22(25)27-21-13-5-4-12-20(21)24-14-6-7-15-24/h9-11,17,20-21H,2-8,12-16H2,1H3,(H,23,25)/t20-,21?/m1/s1", "smiles": "CCCCCOc1cccc(NC(=O)OC2CCCC[C@H]2N3CCCC3)c1"}, {"compound_id": 3215025, "pref_name": "3A,4,5,6,7,7A-HEXAHYDRO-1H-4,7-METHANOINDEN-5-YL ACETATE", "inchikey": "BJLRAKFWOUAROE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-7(13)14-12-6-8-5-11(12)10-4-2-3-9(8)10/h2,4,8-12H,3,5-6H2,1H3", "smiles": "CC(=O)OC1CC2CC1C3C=CCC23"}, {"compound_id": 3227035, "pref_name": "1,3,5,2,4,6-TRIOXATRIPHOSPHORINANE, 2,4,6-TRIPROPYL-, 2,4,6-TRIOXIDE", "inchikey": "PAQZWJGSJMLPMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21O6P3/c1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3/h4-9H2,1-3H3", "smiles": "CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1"}, {"compound_id": 3212244, "pref_name": "TETRASODIUM 2-[4-[2-(4-AMINO-2-SULPHONATOPHENYL)VINYL]-3-SULPHONATOPHENYL]-2H-NAPHTHO[1,2-D]TRIAZOLE-6,8-DISULPHONATE", "inchikey": "IEUXFXYXYRJXLU-MBCFVHIPSA-J", "inchi": "InChI=1/C24H18N4O12S4.4Na/c25-15-5-3-13(21(9-15)42(32,33)34)1-2-14-4-6-16(10-22(14)43(35,36)37)28-26-20-8-7-18-19(24(20)27-28)11-17(41(29,30)31)12-23(18)44(38,39)40;;;;/h1-12H,25H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C2C3=NN(N=C3C=CC2=C(C1)S(=O)(=O)[O-])C4=CC=C(C=CC5=CC=C(N)C=C5S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-]"}, {"compound_id": 3208900, "pref_name": "PHOSPHOTYROSINE", "inchikey": "DCWXELXMIBXGTH-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1", "smiles": "N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O"}, {"compound_id": 3443989, "pref_name": "N-(6-METHYL-2-PYRIDYL)-2-[6-(BENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "YMVCIKFKXUMOQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N3O3S/c1-14-6-5-9-19(23-14)24-20(26)13-25-17-11-10-16(12-18(17)29-22(25)28)21(27)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,23,24,26)", "smiles": "Cc1cccc(NC(=O)CN2C(=O)Sc3cc(ccc23)C(=O)c4ccccc4)n1"}, {"compound_id": 3445453, "pref_name": "N-(4-ACETYL-5-(6-BROMO-2-CHLOROQUINOLIN-3-YL)-4,5-DIHYDRO-1,3,4-THIADIAZOL-2-YL)-ACETAMIDE", "inchikey": "DGFFTTYFDDCGRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12BrClN4O2S/c1-7(22)18-15-20-21(8(2)23)14(24-15)11-6-9-5-10(16)3-4-12(9)19-13(11)17/h3-6,14H,1-2H3,(H,18,20,22)", "smiles": "CC(=O)NC1=NN(C(S1)c2cc3cc(Br)ccc3nc2Cl)C(=O)C"}, {"compound_id": 3245795, "pref_name": "METHYLENECYCLOPROPANE", "inchikey": "XSGHLZBESSREDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6/c1-4-2-3-4/h1-3H2", "smiles": "C=C1CC1"}, {"compound_id": 3223520, "pref_name": "4-HYDROXY-A-METHYLBENZYL ALCOHOL", "inchikey": "PMRFBLQVGJNGLU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3", "smiles": "OC1=CC=C(C=C1)C(O)C"}, {"compound_id": 3197762, "pref_name": "2-(METHYLAMINO)-1-PHENYL-1-PROPANOL", "inchikey": "KWGRBVOPPLSCSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3", "smiles": "CC(C(c1ccccc1)O)NC"}, {"compound_id": 3233337, "pref_name": "2-METHOXY-1-METHYL-2-OXOETHYL BUTYRATE", "inchikey": "YKJAHVZTCFGXAH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O4/c1-4-5-7(9)12-6(2)8(10)11-3/h6H,4-5H2,1-3H3", "smiles": "O=C(OC(C(=O)OC)C)CCC"}, {"compound_id": 3460001, "pref_name": "(2Z,4Z)-9-CHLORO-N-(2-CHLOROPHENYL)-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "QMIXVJKBRRIYBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl2N4S/c1-10-13(19)7-6-11-8-12-9-21-24-18(25-17(12)23-16(10)11)22-15-5-3-2-4-14(15)20/h2-9H,1H3,(H,22,24)", "smiles": "Cc1c(Cl)ccc2cc3C=NN=C(Nc4ccccc4Cl)Sc3nc12"}, {"compound_id": 3459461, "pref_name": "2-(4-I-PROPYLPHENYL)-1H-BENZIMIDAZOLE", "inchikey": "KZLWMCPIYIDTTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2/c1-11(2)12-7-9-13(10-8-12)16-17-14-5-3-4-6-15(14)18-16/h3-11H,1-2H3,(H,17,18)", "smiles": "CC(C)c1ccc(cc1)c2nc3ccccc3[nH]2"}, {"compound_id": 3249570, "pref_name": "3,4-DICHLORO-1-BUTENE", "inchikey": "XVEASTGLHPVZNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2", "smiles": "ClCC(Cl)C=C"}, {"compound_id": 2123698, "pref_name": "DIETHYLSTILBESTROL DIPHOSPHATE", "inchikey": "NLORYLAYLIXTID-ISLYRVAYSA-N", "inchi": "InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+", "smiles": "CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1"}, {"compound_id": 3429073, "pref_name": "1-[2,2-BIS(4-METHYLPHENYL)VINYL]-4-(METHYLSULFONYL)BENZENE ", "inchikey": "RAQUSUKRSYUEMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22O2S/c1-17-4-10-20(11-5-17)23(21-12-6-18(2)7-13-21)16-19-8-14-22(15-9-19)26(3,24)25/h4-16H,1-3H3", "smiles": "Cc1ccc(cc1)C(=Cc2ccc(cc2)S(=O)(=O)C)c3ccc(C)cc3"}, {"compound_id": 3233052, "pref_name": "1-[1,5-DIMETHYL-1-VINYLHEX-4-EN-1-YL)OXY]-3-PHENYLPROPANE-1,2-DIOL", "inchikey": "WTNYNCBDCVFIKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O3/c1-5-19(4,13-9-10-15(2)3)22-18(21)17(20)14-16-11-7-6-8-12-16/h5-8,10-12,17-18,20-21H,1,9,13-14H2,2-4H3", "smiles": "CC(C)=CCCC(C)(OC(O)C(O)Cc1ccccc1)C=C"}, {"compound_id": 3456912, "pref_name": "(E)-(2-((2-CHLOROPHENOXY)METHYL)PHENYL)(1,3,4-OXADIAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "INJWROXQZGSVNG-LTGZKZEYSA-N", "inchi": "InChI=1S/C17H14ClN3O3/c1-22-21-16(17-20-19-11-24-17)13-7-3-2-6-12(13)10-23-15-9-5-4-8-14(15)18/h2-9,11H,10H2,1H3/b21-16+", "smiles": "CO\\N=C(\\c1ocnn1)/c2ccccc2COc3ccccc3Cl"}, {"compound_id": 3221098, "pref_name": "5H-THIOXANTHENO[2,1,9-DEF][1,2,4]TRIAZOLO[5,1-A]ISOQUINOLIN-5-ONE", "inchikey": "CAIKUTQDZQNKFP-UHFFFAOYSA-N", "inchi": "InChI=1/C19H9N3OS/c23-19-13-7-8-15-17-11(10-3-1-2-4-14(10)24-15)5-6-12(16(13)17)18-20-9-21-22(18)19/h1-9H", "smiles": "O=C1C2=CC=C3SC=4C=CC=CC4C=5C=CC(C6=NC=NN16)=C2C35"}, {"compound_id": 3430411, "pref_name": "2-(PENTADECYL)-FURAN", "inchikey": "LSVQFJUSRLOULU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20-19/h15,17-18H,2-14,16H2,1H3", "smiles": "CCCCCCCCCCCCCCCc1occc1"}, {"compound_id": 3451338, "pref_name": "N'-(1-METHYLBENZYLIDENE)-4-(1H-2,5-DIMETHYLPYRROL-1-YL)BENZOHYDRAZIDE", "inchikey": "FUUUEDKKTCBIKL-XLNRJJMWSA-N", "inchi": "InChI=1S/C21H21N3O/c1-15-9-10-16(2)24(15)20-13-11-19(12-14-20)21(25)23-22-17(3)18-7-5-4-6-8-18/h4-14H,1-3H3,(H,23,25)/b22-17-", "smiles": "C\\C(=N\\NC(=O)c1ccc(cc1)n2c(C)ccc2C)\\c3ccccc3"}, {"compound_id": 3238811, "pref_name": "ETHANE, 1,1'-[OXYBIS(METHYLENESULFONYL)]BIS[2-CHLORO-", "inchikey": "PEPHICBDUBUZCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl2O5S2/c7-1-3-14(9,10)5-13-6-15(11,12)4-2-8/h1-6H2", "smiles": "ClCCS(=O)(=O)COCS(=O)(=O)CCCl"}, {"compound_id": 3452777, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(2-(PYRIDIN-3-YL)ACETAMIDO)PROPANETHIOATE", "inchikey": "BQGWFOPNVBDRHK-RBUKOAKNSA-N", "inchi": "InChI=1S/C25H26N2O2S/c1-18(15-20-10-12-23(13-11-20)22-8-4-3-5-9-22)30-25(29)19(2)27-24(28)16-21-7-6-14-26-17-21/h3-14,17-19H,15-16H2,1-2H3,(H,27,28)/t18-,19+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)Cc3cccnc3"}, {"compound_id": 3435155, "pref_name": "3-((4-CHLOROPHENYLTHIO)METHYL)-N4,N5-BIS(2-METHOXYETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "GYNSFQCRFYQIIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClN3O5S/c1-25-9-7-20-17(23)15-14(11-28-13-5-3-12(19)4-6-13)22-27-16(15)18(24)21-8-10-26-2/h3-6H,7-11H2,1-2H3,(H,20,23)(H,21,24)", "smiles": "COCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCCOC"}, {"compound_id": 3245307, "pref_name": "DIPROPYL SEBACATE", "inchikey": "UHGPEWTZABDZCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O4/c1-3-13-19-15(17)11-9-7-5-6-8-10-12-16(18)20-14-4-2/h3-14H2,1-2H3", "smiles": "CCCOC(=O)CCCCCCCCC(=O)OCCC"}, {"compound_id": 3432496, "pref_name": "AJUGAMARIN A1", "inchikey": "HZPBAEMQRBYDPW-CJARLIFWSA-N", "inchi": "InChI=1S/C29H40O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h7,11,17,21-23,25,32H,8-10,12-15H2,1-6H3/b16-7+/t17-,21+,22-,23+,25-,27+,28+,29-/m1/s1", "smiles": "C\\C=C(/C)\\C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3(COC(=O)C)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C4=CC(=O)OC4)[C@@H]13)OC(=O)C"}, {"compound_id": 3458831, "pref_name": "4-((6-BROMOBENZO[D]THIAZOL-2-YLAMINO)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "GHOKFSPDYYKFBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrN4O3S/c1-24-12-5-3-11(4-6-12)22-14(16(23)25-21-22)9-19-17-20-13-7-2-10(18)8-15(13)26-17/h2-8H,9H2,1H3,(H-,19,20,21,23)", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3nc4ccc(Br)cc4s3"}, {"compound_id": 3197033, "pref_name": "COLCHICOSIDE", "inchikey": "UXAFRQPVHYZDED-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)", "smiles": "COc1c(OC2OC(CO)C(O)C(O)C2O)cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c1OC"}, {"compound_id": 3428701, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-8-HYDROXY-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "LJKXNZMCUJHMAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O3/c1-21(2)9-10-22-19(24)14-7-3-5-12-11-15-13(6-4-8-16(15)23)18(17(12)14)20(22)25/h3-8,11,23H,9-10H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4c(O)cccc4c(C1=O)c23"}, {"compound_id": 3240427, "pref_name": "5,5-DIHYDROXYVALERALDEHYDE", "inchikey": "JVWLHJMVGBZOGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h4-5,7-8H,1-3H2", "smiles": "OC(O)CCCC=O"}, {"compound_id": 3200453, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2-BROMO-4,8-DIHYDROXY-5-[(PHENYLMETHYL)AMINO]-", "inchikey": "XXFUGAVMGSHTIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15BrN2O4/c22-11-8-14(26)17-18(19(11)23)21(28)16-13(25)7-6-12(15(16)20(17)27)24-9-10-4-2-1-3-5-10/h1-8,24-26H,9,23H2", "smiles": "Nc1c(Br)cc(O)c2c1C(=O)c1c(C2=O)c(NCc2ccccc2)ccc1O"}, {"compound_id": 3445685, "pref_name": "2-[2-(4-PHENOXYBENZYLIDENE)HYDRAZINYL]-1,3-BENZOTHIAZOLE", "inchikey": "KCQNWTXKDFQAFA-KGENOOAVSA-N", "inchi": "InChI=1S/C20H15N3OS/c1-2-6-16(7-3-1)24-17-12-10-15(11-13-17)14-21-23-20-22-18-8-4-5-9-19(18)25-20/h1-14H,(H,22,23)/b21-14+", "smiles": "N(\\N=C\\c1ccc(Oc2ccccc2)cc1)c3nc4ccccc4s3"}, {"compound_id": 3433211, "pref_name": "O,O-DIMETHYL ALPHA-(2-METHYL-4-CHLOROPHENOXYACETOXY)-3-NITROBENZYLPHOSPHONATE", "inchikey": "RDNNVCGYIMNCMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClNO8P/c1-12-9-14(19)7-8-16(12)27-11-17(21)28-18(29(24,25-2)26-3)13-5-4-6-15(10-13)20(22)23/h4-10,18H,11H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1C)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3228087, "pref_name": "1-BROMO-2,2-DIMETHOXYPROPANE", "inchikey": "SGTITUFGCGGICE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11BrO2/c1-5(4-6,7-2)8-3/h4H2,1-3H3", "smiles": "COC(C)(CBr)OC"}, {"compound_id": 3260610, "pref_name": "OLEIC ACID ISOPROPANOLAMIDE", "inchikey": "UDZAXLGLNUMCRX-KHPPLWFESA-N", "inchi": "InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)/b11-10-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)NCC(C)O"}, {"compound_id": 3200191, "pref_name": "1H,1H-PERFLUOROOCTYL ACRYLATE", "inchikey": "YSQGYEYXKXGAQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H5F15O2/c1-2-4(27)28-3-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3H2", "smiles": "C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(C=C)=O"}, {"compound_id": 3211633, "pref_name": "CARBONOCHLORIDIC ACID, OCTADECYL ESTER", "inchikey": "JQDURWGNZCVESS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H37ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21/h2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)Cl"}, {"compound_id": 3238298, "pref_name": "MERCUROL", "inchikey": "DMNGXBPFKNBWTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4.Hg/c1-3-4-2;/h1-4H;", "smiles": "[Hg]1C=CC=C1"}, {"compound_id": 3429708, "pref_name": "3,4-DIMETHOXY-2',4',6'-TRIHYDROXYCHALCONE ", "inchikey": "FSUQQYNYAWWMTD-HWKANZROSA-N", "inchi": "InChI=1S/C17H16O6/c1-22-15-6-4-10(7-16(15)23-2)3-5-12(19)17-13(20)8-11(18)9-14(17)21/h3-9,18,20-21H,1-2H3/b5-3+", "smiles": "COc1ccc(\\C=C\\C(=O)c2c(O)cc(O)cc2O)cc1OC"}, {"compound_id": 3443393, "pref_name": "2-(5-(3-FLUOROPHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)PHENOL", "inchikey": "HEEJLJQYDVEWRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10FN3OS/c15-9-4-3-5-10(8-9)16-14-18-17-13(20-14)11-6-1-2-7-12(11)19/h1-8,19H,(H,16,18)", "smiles": "Oc1ccccc1c2nnc(Nc3cccc(F)c3)s2"}, {"compound_id": 3212345, "pref_name": "2-BUTANONE, 3-METHYL-, [4-(PHENYLSULFONYL)PHENYL]HYDRAZONE", "inchikey": "YNWHKQATCFUTIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O2S/c1-13(2)14(3)18-19-15-9-11-17(12-10-15)22(20,21)16-7-5-4-6-8-16/h4-13,19H,1-3H3/b18-14+", "smiles": "CC(C)/C(=N/Nc1ccc(cc1)S(=O)(=O)c1ccccc1)/C"}, {"compound_id": 3249983, "pref_name": "3-(3-CYCLOHEXEN-1-YL)-2,4-DIOXASPIRO[5.5]UNDEC-8-ENE", "inchikey": "GGKXOBDOBZUKPG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O2/c1-3-7-13(8-4-1)14-16-11-15(12-17-14)9-5-2-6-10-15/h1-3,5,13-14H,4,6-12H2", "smiles": "O1CC2(COC1C3CC=CCC3)CC=CCC2"}, {"compound_id": 3426615, "pref_name": "1N-[4-{4-[4-BUTYLAMINO(IMINO)METHYLPHENYL]-1,4-DIAZEPAN-1-YL}PHENYL(IMINO)METHYL]-1-BUTANAMINE ", "inchikey": "QUYQIACDGIMYCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H40N6/c1-3-5-16-30-26(28)22-8-12-24(13-9-22)32-18-7-19-33(21-20-32)25-14-10-23(11-15-25)27(29)31-17-6-4-2/h8-15H,3-7,16-21H2,1-2H3,(H2,28,30)(H2,29,31)", "smiles": "CCCC\\N=C(/N)\\c1ccc(cc1)N2CCCN(CC2)c3ccc(cc3)\\C(=N\\CCCC)\\N"}, {"compound_id": 3247948, "pref_name": "CLOTHIANIDIN", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)", "smiles": "CNC(NCc1cnc(Cl)s1)=N/[N+]([O-])=O"}, {"compound_id": 3458599, "pref_name": "2-[(4-ETHYL-5-MERCAPTO-4H-1,2,4-TRIAZOL-3-YL)METHYLTHIO]-3-PHENETHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "DFYITIABJYGRPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N5OS2/c1-2-25-18(23-24-20(25)28)14-29-21-22-17-11-7-6-10-16(17)19(27)26(21)13-12-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,24,28)", "smiles": "CCn1c(S)nnc1CSC2=Nc3ccccc3C(=O)N2CCc4ccccc4"}, {"compound_id": 3435216, "pref_name": "(5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOL-3-YL)METHYL ACETATE", "inchikey": "YVXHBIQYSLYXEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19Cl2N5O4/c1-11-7-13(22)8-15(20(30)24-3)18(11)26-21(31)17-9-14(10-32-12(2)29)27-28(17)19-16(23)5-4-6-25-19/h4-9H,10H2,1-3H3,(H,24,30)(H,26,31)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(COC(=O)C)nn2c3ncccc3Cl"}, {"compound_id": 3429635, "pref_name": "5-((2,4-DICHLOROTHIAZOL-5-YL)METHYLENE)-3-(4-NITROBENZYL)THIAZOLIDINE-2,4-DIONE ", "inchikey": "PNJCZEIPCHFKNS-YHYXMXQVSA-N", "inchi": "InChI=1S/C14H7Cl2N3O4S2/c15-11-9(24-13(16)17-11)5-10-12(20)18(14(21)25-10)6-7-1-3-8(4-2-7)19(22)23/h1-5H,6H2/b10-5-", "smiles": "[O-][N+](=O)c1ccc(CN2C(=O)S\\C(=C/c3sc(Cl)nc3Cl)\\C2=O)cc1"}, {"compound_id": 3198883, "pref_name": "1-(2-BUTOXY-1-METHYLETHOXY)PROPAN-2-OL", "inchikey": "CUVLMZNMSPJDON-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3", "smiles": "CCCCOCC(C)OCC(C)O"}, {"compound_id": 3249808, "pref_name": "SODIUM 1,4-DICYCLOHEXYL SULPHONATOSUCCINATE", "inchikey": "QPSVFNQMURAADJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H26O7S/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13/h12-14H,1-11H2,(H,19,20,21)/p-1", "smiles": "C1CCCCC1OC(=O)CC(C(=O)OC1CCCCC1)S(=O)(=O)[O-]"}, {"compound_id": 3196558, "pref_name": "3,4,5,6,7,8-HEXAHYDRO-1-((4-METHOXYPHENYL)METHYL)ISOQUINOLINE", "inchikey": "IYZRINJHKVQAQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9H,2-5,10-12H2,1H3", "smiles": "COc1ccc(CC2=NCCC3=C2CCCC3)cc1"}, {"compound_id": 3451412, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-[(3-ALLYL-4-OXO-1,3-THIAZOLIDINE-2-YLIDENE]PROPANEHYDRAZIDE", "inchikey": "OQPLRLNOJRAWMP-FLFQWRMESA-N", "inchi": "InChI=1S/C21H20FN3O2S/c1-3-11-25-19(26)13-28-21(25)24-23-20(27)14(2)16-9-10-17(18(22)12-16)15-7-5-4-6-8-15/h3-10,12,14H,1,11,13H2,2H3,(H,23,27)/b24-21-", "smiles": "CC(C(=O)N\\N=C\\1/SCC(=O)N1CC=C)c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3247530, "pref_name": "FLAVAMINE", "inchikey": "LJVZNDLLRXZPNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO2/c1-4-22(5-2)14-16-11-12-19-18(13-16)20(23)15(3)21(24-19)17-9-7-6-8-10-17/h6-13H,4-5,14H2,1-3H3", "smiles": "CCN(CC)Cc1ccc2OC(=C(C)C(=O)c2c1)c3ccccc3"}, {"compound_id": 3194827, "pref_name": "4-METHYL-1-(1,1,1-TRICHLOROMETHYL)BUT-2-ENYL ACETATE", "inchikey": "JSDFDSAZEOIQQK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11Cl3O2/c1-3-4-5-7(8(9,10)11)13-6(2)12/h4-5,7H,3H2,1-2H3", "smiles": "O=C(OC(C=CCC)C(Cl)(Cl)Cl)C"}, {"compound_id": 3258541, "pref_name": "[[[[(AMINOPHENYL)METHYL]PHENYL]AMINO]METHYL]PHENOL", "inchikey": "CPFZPORDJIEQNC-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N2O/c21-18-10-4-1-7-15(18)13-16-8-2-5-11-19(16)22-14-17-9-3-6-12-20(17)23/h1-12,22-23H,13-14,21H2", "smiles": "OC=1C=CC=CC1CNC=2C=CC=CC2CC=3C=CC=CC3N"}, {"compound_id": 3232999, "pref_name": "1,3-DIHYDRO-5-PHENYL-2H-1,4-BENZODIAZEPIN-2-ONE", "inchikey": "IVUAAOBNUNMJQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O/c18-14-10-16-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,17,18)", "smiles": "O=C1CN=C(c2ccccc2)c2ccccc2N1"}, {"compound_id": 3205174, "pref_name": "2,7,9-TRIMETHYLACRIDINE-3,6-DIAMINE MONOHYDROCHLORIDE", "inchikey": "NOFPXGWBWIPSHI-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17N3.ClH/c1-8-4-11-10(3)12-5-9(2)14(18)7-16(12)19-15(11)6-13(8)17;/h4-7H,17-18H2,1-3H3;1H", "smiles": "Cl.N=1C=2C=C(N)C(=CC2C(=C3C=C(C(N)=CC13)C)C)C"}, {"compound_id": 3216414, "pref_name": "TRIS(2-METHYLPROPYL) 2-(ACETYLOXY)PROPANE-1,2,3-TRICARBOXYLATE", "inchikey": "KCCLEAUZFNBELO-UHFFFAOYSA-N", "inchi": "InChI=1/C20H34O8/c1-13(2)10-25-17(22)8-20(28-16(7)21,19(24)27-12-15(5)6)9-18(23)26-11-14(3)4/h13-15H,8-12H2,1-7H3", "smiles": "O=C(OC(C(=O)OCC(C)C)(CC(=O)OCC(C)C)CC(=O)OCC(C)C)C"}, {"compound_id": 3446367, "pref_name": "SPIRO-2-[3'-(2'-PHENYL)-3H-INDOLYL]-1-(2''-CARBOXY)PHENYL-3-PHENYL AZIRIDINE", "inchikey": "PZYONBNJBIMXJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20N2O2/c31-27(32)21-15-7-10-18-24(21)30-26(20-13-5-2-6-14-20)28(30)22-16-8-9-17-23(22)29-25(28)19-11-3-1-4-12-19/h1-18,26H,(H,31,32)", "smiles": "OC(=O)c1ccccc1N2C(c3ccccc3)C24C(=Nc5ccccc45)c6ccccc6"}, {"compound_id": 3453883, "pref_name": "1,2-BIS(4-CHLOROBENZYL)-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "BTIVVBDCIBAGIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2/c18-15-5-1-13(2-6-15)11-17-20-9-10-21(17)12-14-3-7-16(19)8-4-14/h1-8H,9-12H2", "smiles": "Clc1ccc(CN2CCN=C2Cc3ccc(Cl)cc3)cc1"}, {"compound_id": 3225961, "pref_name": "BENZENESULFONIC ACID, 3-AMINO-5-CHLORO-4-HYDROXY-", "inchikey": "QGTXBWMKRGHPDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,8H2,(H,10,11,12)", "smiles": "Nc1c(O)c(Cl)cc(c1)S(=O)(=O)O"}, {"compound_id": 3454047, "pref_name": "N-(3,5-DICHLORO-4-FLUOROPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "RSIIKUZLAJELKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2FN2O/c1-2-15-14-5-13-6-3-7(10)9(12)8(11)4-6/h3-5H,2H2,1H3,(H,13,14)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(F)c(Cl)c1"}, {"compound_id": 3221847, "pref_name": "CHLOROTRINITROMETHANE", "inchikey": "GNZCDDDPGSFZFG-UHFFFAOYSA-N", "inchi": "InChI=1S/CClN3O6/c2-1(3(6)7,4(8)9)5(10)11", "smiles": "[O-][N+](=O)C(Cl)([N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3451193, "pref_name": "ETHYL 4-((3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-4-OXO-3H-IMIDAZO[4,5-C]PYRIDIN-5(4H)-YL)METHYL)BENZOATE", "inchikey": "LNVZHRWXNYPHRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H33N7O3/c1-3-5-10-30-35-29-19-20-40(21-23-13-17-26(18-14-23)34(43)44-4-2)33(42)31(29)41(30)22-24-11-15-25(16-12-24)27-8-6-7-9-28(27)32-36-38-39-37-32/h6-9,11-20H,3-5,10,21-22H2,1-2H3,(H,36,37,38,39)", "smiles": "CCCCc1nc2C=CN(Cc3ccc(cc3)C(=O)OCC)C(=O)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6"}, {"compound_id": 3443230, "pref_name": "1-CYCLOPROPYL-7-(4-ISOBUTYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "BRRBJKMBPYJQGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O3/c1-14(2)12-22-7-9-23(10-8-22)16-5-6-17-19(11-16)24(15-3-4-15)13-18(20(17)25)21(26)27/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3,(H,26,27)", "smiles": "CC(C)CN1CCN(CC1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O"}, {"compound_id": 3229618, "pref_name": "3-(METHYLAMINOMETHYL)PYRIDINE", "inchikey": "MCSAQVGDZLPTBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-8-5-7-3-2-4-9-6-7/h2-4,6,8H,5H2,1H3", "smiles": "CNCc1cccnc1"}, {"compound_id": 3255640, "pref_name": "2,2,4,4,6,6-HEXAMETHYL-1,3,5-TRITHIANE", "inchikey": "NBNWHQAWKFYFKI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3", "smiles": "S1C(SC(SC1(C)C)(C)C)(C)C"}, {"compound_id": 3259520, "pref_name": "1,3-DIMETHYL-3-PHENYLBUTYL ACETATE", "inchikey": "MXIGGIZQUGDKAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-11(16-12(2)15)10-14(3,4)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3", "smiles": "CC(CC(C)(C)c1ccccc1)OC(C)=O"}, {"compound_id": 2124666, "pref_name": "METYROSINE", "inchikey": "NHTGHBARYWONDQ-JTQLQIEISA-N", "inchi": "InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1", "smiles": "C[C@](N)(Cc1ccc(O)cc1)C(=O)O"}, {"compound_id": 3449130, "pref_name": "ISOPROPYL PHENYLTHIOMETHYLCARBAMATE", "inchikey": "OEGOMCBUXNARNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2S/c1-9(2)14-11(13)12-8-15-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,13)", "smiles": "CC(C)OC(=O)NCSc1ccccc1"}, {"compound_id": 2127674, "pref_name": "PACTIMIBE SULFATE", "inchikey": "MKJQESRCXYYHFR-UHFFFAOYSA-N", "inchi": "InChI=1S/2C25H40N2O3.H2O4S/c2*1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6;1-5(2,3)4/h2*7-16H2,1-6H3,(H,26,30)(H,28,29);(H2,1,2,3,4)", "smiles": "CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.O=S(=O)(O)O"}, {"compound_id": 3443685, "pref_name": "2,6-DI(FURAN-2-YL)-3-METHYL-4-OXOPIPERIDINIUM PICRATE", "inchikey": "NIAYOWAAXMIBDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO3.C6H3N3O7/c1-9-11(16)8-10(12-4-2-6-17-12)15-14(9)13-5-3-7-18-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-7,9-10,14-15H,8H2,1H3;1-2,10H", "smiles": "CC1C([NH2+]C(CC1=O)c2occc2)c3occc3.[O-]c4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3456723, "pref_name": "2,6-DIFLUORO-N-(4-(MORPHOLINE-4-CARBONYL)-PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "QVCIIFQDETZSPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F2N3O4/c20-14-2-1-3-15(21)16(14)17(25)23-19(27)22-13-6-4-12(5-7-13)18(26)24-8-10-28-11-9-24/h1-7H,8-11H2,(H2,22,23,25,27)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)C(=O)N3CCOCC3"}, {"compound_id": 3430747, "pref_name": "(E)-5,6-DIMETHOXY-2-{4-[(PIPERIDIN-1-YL)METHYL]-BENZYLIDENE}-2,3-DIHYDROINDEN-1-ONE ", "inchikey": "IIVMDNBMVDWDCL-UDWIEESQSA-N", "inchi": "InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-6-8-18(9-7-17)16-25-10-4-3-5-11-25/h6-9,12,14-15H,3-5,10-11,13,16H2,1-2H3/b20-12+", "smiles": "COc1cc2C\\C(=C/c3ccc(CN4CCCCC4)cc3)\\C(=O)c2cc1OC"}, {"compound_id": 3217903, "pref_name": "4-AMINO-1-NAPHTHALENESULFONIC ACID SODIUM SALT", "inchikey": "JWSRMCCRAJUMLX-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H9NO3S.Na/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;/h1-6H,11H2,(H,12,13,14);/q;+1/p-1", "smiles": "[Na+].Nc1ccc(c2ccccc12)S([O-])(=O)=O"}, {"compound_id": 3208618, "pref_name": "D-GLUCURONOLACTONE", "inchikey": "UYUXSRADSPPKRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1", "smiles": "O[C@@H](C=O)[C@H]1OC(=O)[C@@H](O)[C@H]1O"}, {"compound_id": 3232295, "pref_name": "3-METHOXY-2-NAPHTHOL", "inchikey": "SJTNTIRIRIPZDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O2/c1-13-11-7-9-5-3-2-4-8(9)6-10(11)12/h2-7,12H,1H3", "smiles": "COc1cc2ccccc2cc1O"}, {"compound_id": 3219091, "pref_name": "(S)-(+)-4-PHENYL-2-OXAZOLIDINONE", "inchikey": "QDMNNMIOWVJVLY-MRVPVSSYSA-N", "inchi": "InChI=1S/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m1/s1", "smiles": "O=C1N[C@H](CO1)c2ccccc2"}, {"compound_id": 3221117, "pref_name": "6-[(2-HYDROXYETHYL)SULPHONYL]BENZOXAZOL-2(3H)-ONE", "inchikey": "NLKFSULXKPSHMS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9NO5S/c11-3-4-16(13,14)6-1-2-7-8(5-6)15-9(12)10-7/h1-2,5,11H,3-4H2,(H,10,12)", "smiles": "O=C1OC2=CC(=CC=C2N1)S(=O)(=O)CCO"}, {"compound_id": 3442197, "pref_name": "ETHYL 2-(8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYL-1-OXOPHTHALAZIN-2(1H)-YL)ACETATE", "inchikey": "LFCNZXKKJALDKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4O6/c1-5-28-16(24)10-23-18(25)17-12(11(2)22-23)7-6-8-13(17)29-19-20-14(26-3)9-15(21-19)27-4/h6-9H,5,10H2,1-4H3", "smiles": "CCOC(=O)CN1N=C(C)c2cccc(Oc3nc(OC)cc(OC)n3)c2C1=O"}, {"compound_id": 3246711, "pref_name": "DECABROMODIPHENYLETHANE KETONE", "inchikey": "YWHMURCGRQQKOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H2Br10O/c15-5-2(6(16)10(20)13(23)9(5)19)1-3(25)4-7(17)11(21)14(24)12(22)8(4)18/h1H2", "smiles": "Brc1c(Br)c(Br)c(CC(=O)c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br"}, {"compound_id": 3205104, "pref_name": "N-HYDROXY-MEIQX", "inchikey": "FVNCCTJGBOTWTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N5O/c1-6-5-12-7-3-4-8-10(9(7)13-6)14-11(15-17)16(8)2/h3-5,17H,1-2H3,(H,14,15)", "smiles": "Cc1cnc2ccc3c(c2n1)nc(NO)n3C"}, {"compound_id": 3233800, "pref_name": "4'-PIPERIDINOACETOPHENONE", "inchikey": "JCMZZYSPSGHBNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO/c1-11(15)12-5-7-13(8-6-12)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3", "smiles": "CC(=O)c1ccc(cc1)N1CCCCC1"}, {"compound_id": 3208642, "pref_name": "PREDNISONE 21-ACETATE", "inchikey": "MOVRKLZUVNCBIP-RFZYENFJSA-N", "inchi": "InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C"}, {"compound_id": 3194978, "pref_name": "2C-P", "inchikey": "PZJOKFZGPTVNBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO2/c1-4-5-10-8-13(16-3)11(6-7-14)9-12(10)15-2/h8-9H,4-7,14H2,1-3H3", "smiles": "CCCC1=CC(=C(C=C1OC)CCN)OC"}, {"compound_id": 3237567, "pref_name": "FLUROGESTONE ACETATE", "inchikey": "JKQQZJHNUVDHKP-FQJIPJFPSA-N", "inchi": "InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1", "smiles": "CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)C"}, {"compound_id": 3196912, "pref_name": "METHYL 3,5-DIBROMO-4-HYDROXYBENZOATE", "inchikey": "NVGJGYZKXBLIKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3", "smiles": "COC(=O)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3230462, "pref_name": "GENTISYL ALCOHOL", "inchikey": "PUZSUVGRVHEUQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2", "smiles": "C1=CC(=C(C=C1O)CO)O"}, {"compound_id": 3229757, "pref_name": "POLY(ACRYLIC ACID-CO-VINYL CHLORIDE)", "inchikey": "SQNNHEYXAJPPKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O2.C2H3Cl/c1-2-3(4)5;1-2-3/h2H,1H2,(H,4,5);2H,1H2", "smiles": "ClC=C.OC(=O)C=C"}, {"compound_id": 2133303, "pref_name": "BENZOCAINE", "inchikey": "BLFLLBZGZJTVJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3", "smiles": "CCOC(=O)c1ccc(N)cc1"}, {"compound_id": 3244459, "pref_name": "STEPRONIN", "inchikey": "JNYSEDHQJCOWQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)/t6-/m0/s1", "smiles": "CC(C(=O)NCC(=O)O)SC(=O)c1cccs1"}, {"compound_id": 3432902, "pref_name": "(S)-2-(2-PHENYLPROPYL)-4,5-DIHYDRO-1H-IMIDAZOL-3-IUM ", "inchikey": "DTPSERSDLDHWEK-JTQLQIEISA-N", "inchi": "InChI=1S/C12H16N2/c1-10(9-12-13-7-8-14-12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m0/s1", "smiles": "C[C@@H](CC1=NCCN1)c2ccccc2"}, {"compound_id": 3209495, "pref_name": "ETHYL PHENYLPROPIOLATE", "inchikey": "ACJOYTKWHPEIHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3", "smiles": "CCOC(=O)C#Cc1ccccc1"}, {"compound_id": 3212578, "pref_name": "BENZAMIDE, 2,5-DICHLORO-", "inchikey": "NMHJIYQWKWHDSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11)", "smiles": "NC(=O)c1c(Cl)ccc(Cl)c1"}, {"compound_id": 3246345, "pref_name": "HEPT-3-YNE", "inchikey": "KLYHSJRCIZOUHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-5H2,1-2H3", "smiles": "CCCC#CCC"}, {"compound_id": 3453087, "pref_name": "5-CHLORO-3-(2-(2-(O-TOLYLOXYMETHYL)PHENYL)THIAZOL-4-YL)THIOPHENE-2-SULFONAMIDE", "inchikey": "RXYRWODXWMVXMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClN2O3S3/c1-13-6-2-5-9-18(13)27-11-14-7-3-4-8-15(14)20-24-17(12-28-20)16-10-19(22)29-21(16)30(23,25)26/h2-10,12H,11H2,1H3,(H2,23,25,26)", "smiles": "Cc1ccccc1OCc2ccccc2c3nc(cs3)c4cc(Cl)sc4S(=O)(=O)N"}, {"compound_id": 3454349, "pref_name": "2-CHLORO-N-(2,2-DIMETHYL-4H-BENZO[D][1,3]DIOXIN-8-YL)NICOTINAMIDE", "inchikey": "JUNUDLYOVQITLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2O3/c1-16(2)21-9-10-5-3-7-12(13(10)22-16)19-15(20)11-6-4-8-18-14(11)17/h3-8H,9H2,1-2H3,(H,19,20)", "smiles": "CC1(C)OCc2cccc(NC(=O)c3cccnc3Cl)c2O1"}, {"compound_id": 3439005, "pref_name": "5-METHOXY-6-METHYL-4-(4-METHOXYPHENYL)-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "OFZKJVLGVNNQAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4/c1-8-11(13(17)20-3)12(16-14(18)15-8)9-4-6-10(19-2)7-5-9/h4-7,12H,1-3H3,(H2,15,16,18)", "smiles": "COC(=O)C1=C(C)NC(=O)NC1c2ccc(OC)cc2"}, {"compound_id": 2127438, "pref_name": "MOSAPRIDE CITRATE", "inchikey": "HUZTYZBFZKRPFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClFN3O3.C6H8O7/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3447330, "pref_name": "DIISOPHORONE", "inchikey": "IJDSUFQMYUARCQ-QZTJIDSGSA-N", "inchi": "InChI=1S/C18H28O2/c1-15(2)6-12-7-17(5)9-16(3,4)10-18(20,11-17)14(12)13(19)8-15/h20H,6-11H2,1-5H3/t17-,18-/m1/s1", "smiles": "CC1(C)CC2=C(C(=O)C1)[C@@]3(O)CC(C)(C)C[C@@](C)(C2)C3"}, {"compound_id": 3194623, "pref_name": "2-BUTANONE, O,O'-(DIETHOXYSILYLENE)DIOXIME", "inchikey": "HEZFQVMOIROEFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26N2O4Si/c1-7-11(5)13-17-19(15-9-3,16-10-4)18-14-12(6)8-2/h7-10H2,1-6H3", "smiles": "CCO[Si](OCC)(ON=C(C)CC)ON=C(C)CC"}, {"compound_id": 3228575, "pref_name": "PENTAERYTHRITOL TETRABEHENATE", "inchikey": "SMLXTTLNOGQHHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C93H180O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-89(94)98-85-93(86-99-90(95)82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,87-100-91(96)83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)88-101-92(97)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-88H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2320351, "pref_name": "BLEOMYCIN A6", "inchikey": "FOUFFVYWFNBHHH-YNGSZULRSA-N", "inchi": "InChI=1S/C60H96N20O21S2/c1-25-38(77-51(80-49(25)64)30(17-36(63)84)72-18-29(62)50(65)90)55(94)79-40(46(31-19-69-24-73-31)99-59-48(44(88)42(86)34(20-81)98-59)100-58-45(89)47(101-60(66)96)43(87)35(21-82)97-58)56(95)74-27(3)41(85)26(2)52(91)78-39(28(4)83)54(93)71-16-9-37-75-33(23-102-37)57-76-32(22-103-57)53(92)70-15-8-14-68-12-6-5-11-67-13-7-10-61/h19,22-24,26-30,34-35,39-48,58-59,67-68,72,81-83,85-89H,5-18,20-21,61-62H2,1-4H3,(H2,63,84)(H2,65,90)(H2,66,96)(H,69,73)(H,70,92)(H,71,93)(H,74,95)(H,78,91)(H,79,94)(H2,64,77,80)/t26-,27+,28+,29-,30-,34-,35+,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,58+,59-/m0/s1", "smiles": "Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCCN)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1"}, {"compound_id": 3245437, "pref_name": "CYCLOHEXANECARBOXYLIC ANHYDRIDE", "inchikey": "JOHUAELJNSBTGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h11-12H,1-10H2", "smiles": "O=C(OC(=O)C1CCCCC1)C1CCCCC1"}, {"compound_id": 3244922, "pref_name": "ETHYL 3-[(2-CHLORO-5-NITROPHENYL)IMINO]-3-ETHOXYPROPIONATE", "inchikey": "UAILRSGTRBZCJH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H15ClN2O5/c1-3-20-12(8-13(17)21-4-2)15-11-7-9(16(18)19)5-6-10(11)14/h5-7H,3-4,8H2,1-2H3", "smiles": "O=C(OCC)CC(=NC1=CC(=CC=C1Cl)[N+](=O)[O-])OCC"}, {"compound_id": 3436755, "pref_name": "7-(4-METHOXYPHENYL)-3-METHYL-5-(THIOPHEN-2-YL)-[1,2,4]TRIAZOLO[4,3-A]PYRIDINE-8-CARBONITRILE", "inchikey": "BRJUWNHQLBFBKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4OS/c1-12-21-22-19-16(11-20)15(13-5-7-14(24-2)8-6-13)10-17(23(12)19)18-4-3-9-25-18/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)c2cc(c3cccs3)n4c(C)nnc4c2C#N"}, {"compound_id": 3212827, "pref_name": "2,4,6-TRIS(1-METHYL-1-PHENYLETHYL)PHENOL", "inchikey": "CEHYZIXIKLSACQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H36O/c1-31(2,24-16-10-7-11-17-24)27-22-28(32(3,4)25-18-12-8-13-19-25)30(34)29(23-27)33(5,6)26-20-14-9-15-21-26/h7-23,34H,1-6H3", "smiles": "CC(C)(c1ccccc1)c1cc(c(O)c(c1)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1"}, {"compound_id": 3456078, "pref_name": "(E)-2-(2-(4-CHLOROPHENOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "ONBLTHHRJYMIPH-XDJHFCHBSA-N", "inchi": "InChI=1S/C16H15ClN2O3/c1-18-16(20)15(19-21-2)13-5-3-4-6-14(13)22-12-9-7-11(17)8-10-12/h3-10H,1-2H3,(H,18,20)/b19-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccc(Cl)cc2"}, {"compound_id": 3260080, "pref_name": "6-T-BUTYL-1,3,8-TRICHLORODIBENZOFURAN", "inchikey": "NEMXOMXYPDWFFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl3O/c1-16(2,3)11-5-8(17)4-10-14-12(19)6-9(18)7-13(14)20-15(10)11/h4-7H,1-3H3", "smiles": "CC(C)(C)c1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c21"}, {"compound_id": 3254279, "pref_name": "(3,5-DIMETHYLPHENYL)ACETONITRILE", "inchikey": "LMUKNQSVBFEUKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N/c1-8-5-9(2)7-10(6-8)3-4-11/h5-7H,3H2,1-2H3", "smiles": "Cc1cc(CC#N)cc(C)c1"}, {"compound_id": 3217717, "pref_name": "DISODIUM 5-[[4-[[4-[[6-[(4-AMINO-3-METHYLBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-3-METHYLBENZOYL]AMINO]PHENYL]AZO]SALICYLATE", "inchikey": "GTOPKYLHZFSSLQ-UHFFFAOYSA-L", "inchi": "InChI=1/C39H31N7O9S.2Na/c1-20-15-22(3-12-31(20)40)38(50)42-27-9-11-29-24(17-27)18-34(56(53,54)55)35(36(29)48)46-45-32-13-4-23(16-21(32)2)37(49)41-25-5-7-26(8-6-25)43-44-28-10-14-33(47)30(19-28)39(51)52;;/h3-19,47-48H,40H2,1-2H3,(H,41,49)(H,42,50)(H,51,52)(H,53,54,55);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC(=O)C3=CC=C(N=NC=4C(O)=C5C=CC(=CC5=CC4S(=O)(=O)[O-])NC(=O)C6=CC=C(N)C(=C6)C)C(=C3)C)=CC=C1O"}, {"compound_id": 3218667, "pref_name": "DIHYDRO-3,3-DIMETHYL-2H-PYRAN-2,6(3H)-DIONE", "inchikey": "PAVNZLVXYJDFNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O3/c1-7(2)4-3-5(8)10-6(7)9/h3-4H2,1-2H3", "smiles": "CC1(C)CCC(=O)OC1=O"}, {"compound_id": 3245402, "pref_name": "ALPHA-MUUROLENE", "inchikey": "QMAYBMKBYCGXDH-ZNMIVQPWSA-N", "inchi": "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1", "smiles": "CC(C)[C@@H]1CC=C(C)[C@H]2CCC(C)=C[C@@H]12"}, {"compound_id": 3232431, "pref_name": "METHYL 2-PHENANTHRYL KETONE", "inchikey": "CWILMKDSVMROHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O/c1-11(17)13-8-9-16-14(10-13)7-6-12-4-2-3-5-15(12)16/h2-10H,1H3", "smiles": "CC(=O)c1cc2ccc3ccccc3c2cc1"}, {"compound_id": 3211495, "pref_name": "1-[4-BENZYL-2-HYDROXY-5-[(2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)AMINO]-5-OXOPENTYL]-N-TERT-BUTYLPIPERAZINE-2-CARBOXAMIDE", "inchikey": "MKMGKCALCCOODL-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H42N4O4/c1-30(2,3)33-29(38)25-18-31-13-14-34(25)19-23(35)16-22(15-20-9-5-4-6-10-20)28(37)32-27-24-12-8-7-11-21(24)17-26(27)36/h4-12,22-23,25-27,31,35-36H,13-19H2,1-3H3,(H,32,37)(H,33,38)", "smiles": "CC(C)(C)N=C(C1CNCCN1CC(CC(Cc1ccccc1)C(=NC1c2ccccc2CC1O)O)O)O"}, {"compound_id": 3433799, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL ISOPROPYL OXALATE", "inchikey": "RWARIKFTEPMFTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13BrClF3N2O4/c1-9(2)29-17(27)16(26)28-8-25-14(10-3-5-11(20)6-4-10)12(7-24)13(19)15(25)18(21,22)23/h3-6,9H,8H2,1-2H3", "smiles": "CC(C)OC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3199805, "pref_name": "2-(HEPTADECENYL)-2-OXAZOLINE-4,4-DIMETHANOL", "inchikey": "XOIFQOFMUVENJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-23-22(18-24,19-25)20-26-21/h16-17,24-25H,2-15,18-20H2,1H3/b17-16+", "smiles": "CCCCCCCCCCCCCCCC=CC1=NC(CO)(CO)CO1"}, {"compound_id": 3261610, "pref_name": "(\u00b1)-1-BENZOYL-N,N-DIMETHYL-5-OXOPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "SRLILHXVMQVLKF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16N2O3/c1-15(2)14(19)11-8-9-12(17)16(11)13(18)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3", "smiles": "O=C(C=1C=CC=CC1)N2C(=O)CCC2C(=O)N(C)C"}, {"compound_id": 3237214, "pref_name": "BICYCLO[3.2.1]OCTAN-8-OL, 8-ETHYL-1,5-DIMETHYL-", "inchikey": "AKVDDUFUTRWZKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-4-12(13)10(2)6-5-7-11(12,3)9-8-10/h13H,4-9H2,1-3H3", "smiles": "CCC1(O)C2(C)CCCC1(C)CC2"}, {"compound_id": 3255313, "pref_name": "L-2-(2-AMINO-1,4,5,6-TETRAHYDRO-4-PYRIDYL)-N-[[(1-CARBOXYPHENETHYL)AMINO]CARBONYL]GLYCYL-N-(1-FORMYLPHENETHYL)-L-VALINAMIDE, STEREOISOMER", "inchikey": "BHUOMNOHBBYDEL-UHFFFAOYSA-N", "inchi": "InChI=1/C30H39N7O6/c1-19(2)30(27(31)42,24-13-14-33-28(32)36-24)37(22(18-38)15-20-9-5-3-6-10-20)25(39)17-34-29(43)35-23(26(40)41)16-21-11-7-4-8-12-21/h3-12,18-19,22-24H,13-17H2,1-2H3,(H2,31,42)(H,40,41)(H3,32,33,36)(H2,34,35,43)", "smiles": "O=CC(N(C(=O)CNC(=O)NC(C(=O)O)CC=1C=CC=CC1)C(C(=O)N)(C2N=C(N)NCC2)C(C)C)CC=3C=CC=CC3"}, {"compound_id": 3251931, "pref_name": "BENZOIC ACID, 3,5-DICHLORO-4-[[(HEXADECYLOXY)CARBONYL]OXY]-, ETHYL ESTER", "inchikey": "DFMGMJBWBQNZNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H40Cl2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(30)33-24-22(27)19-21(20-23(24)28)25(29)31-4-2/h19-20H,3-18H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(cc1Cl)C(=O)OCC"}, {"compound_id": 3214566, "pref_name": "6H-BENZOFURO[3A,3,2-EF][2]BENZAZEPIN-6-ONE, 4A,5,9,10,11,12-HEXAHYDRO-3-METHOXY-11-METHYL-, (4AR,8AR)-REL-", "inchikey": "QENVUHCAYXAROT-RHSMWYFYSA-N", "smiles": "COC=1C=CC2=C3[C@]4(CCN(C2)C)[C@H](OC13)CC(C=C4)=O"}, {"compound_id": 3258326, "pref_name": "DIPHENAMID", "inchikey": "QAHFOPIILNICLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3", "smiles": "CN(C)C(=O)C(c1ccccc1)c1ccccc1"}, {"compound_id": 3202564, "pref_name": "2-HYDROXY-6-NITRO-4-SULPHONAPHTHALENE-1-DIAZONIUM", "inchikey": "CCFWJWRQXDDAEJ-UHFFFAOYSA-O", "inchi": "InChI=1/C10H5N3O6S/c11-12-10-6-2-1-5(13(15)16)3-7(6)9(4-8(10)14)20(17,18)19/h1-4H,(H-,14,17,18,19)/p+1", "smiles": "Oc1cc(c2cc(ccc2c1[N+]#N)[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3454137, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-(PHENOXYMETHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "GNUDBRKUCPMLOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O6S2/c1-26-14-10-15(27-2)20-17(19-14)21-18(23)22-30(24,25)16-12(8-9-29-16)11-28-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,19,20,21,22,23)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COc3ccccc3)n1"}, {"compound_id": 3253315, "pref_name": "1,4,7-TRICHLORODIBENZOFURAN", "inchikey": "XTLMVJUSIANHND-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-1-2-7-10(5-6)16-12-9(15)4-3-8(14)11(7)12/h1-5H", "smiles": "ClC1=CC=C2C(OC3=C(Cl)C=CC(Cl)=C23)=C1"}, {"compound_id": 3212680, "pref_name": "SODIUM 4-[[4-[(2,4-DIAMINOPHENYL)AZO]NAPHTHYL]AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "REXKKXDFCFPBRE-UHFFFAOYSA-M", "inchi": "InChI=1/C26H20N6O3S.Na/c27-16-9-10-25(21(28)15-16)32-31-23-12-11-22(17-5-1-2-6-18(17)23)29-30-24-13-14-26(36(33,34)35)20-8-4-3-7-19(20)24;/h1-15H,27-28H2,(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N)C=C3N)C=4C=CC=CC24)C=5C=CC=CC51"}, {"compound_id": 3459608, "pref_name": "2-AMINO-4-[2-(4-METHYLPHENOXY)QUINOLIN-3-YL]-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "HPHGKUSOYSYKRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N3O3/c1-15-9-11-17(12-10-15)31-26-18(13-16-5-2-3-6-20(16)29-26)23-19(14-27)25(28)32-22-8-4-7-21(30)24(22)23/h2-3,5-6,9-13,23H,4,7-8,28H2,1H3", "smiles": "Cc1ccc(Oc2nc3ccccc3cc2C4C(=C(N)OC5=C4C(=O)CCC5)C#N)cc1"}, {"compound_id": 3218739, "pref_name": "AR,AR,AR,AR,AR\u2032,AR\u2032,AR\u2032,AR\u2032-OCTACHLORO-1,1\u2032-BIPHENYL", "inchikey": "DTMRKGRREZAYAP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H", "smiles": "ClC=1C=C(C(Cl)=C(Cl)C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl"}, {"compound_id": 3261274, "pref_name": "1-CYANOALLYL ACETATE", "inchikey": "MEHLEOUIWVWVBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c1-3-6(4-7)9-5(2)8/h3,6H,1H2,2H3", "smiles": "CC(=O)OC(C=C)C#N"}, {"compound_id": 3230616, "pref_name": "1,1,2-TRIETHOXYETHANE", "inchikey": "VNSJUZIHZNZLKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O3/c1-4-9-7-8(10-5-2)11-6-3/h8H,4-7H2,1-3H3", "smiles": "CCOCC(OCC)OCC"}, {"compound_id": 3225349, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-", "inchikey": "NFTNTGFZYSCPSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO2/c12-11(14)9-5-7-3-1-2-4-8(7)6-10(9)13/h1-6,13H,(H2,12,14)", "smiles": "NC(=O)c1cc2c(cccc2)cc1O"}, {"compound_id": 2122885, "pref_name": "ADENOSINE", "inchikey": "OIRDTQYFTABQOQ-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1", "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"}, {"compound_id": 3460839, "pref_name": "11-{3-[(5-{1,2-DITHIOLAN-3-YL}-1-OXOPENTYL)AMINO]PROPYL}AMINO-1,2,3,4,7,8,9,1'-OCTAHYDRO[1]BENZOTHIENO[2,3-B]QUINOLINE", "inchikey": "DUJCQSYDRVRFTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H37N3OS3/c30-23(13-6-1-8-18-14-17-31-33-18)27-15-7-16-28-25-19-9-2-4-11-21(19)29-26-24(25)20-10-3-5-12-22(20)32-26/h18H,1-17H2,(H,27,30)(H,28,29)", "smiles": "O=C(CCCCC1CCSS1)NCCCNc2c3CCCCc3nc4sc5CCCCc5c24"}, {"compound_id": 3235786, "pref_name": "METHYL 1-METHYLPYRROLIDINE-2-ACETATE", "inchikey": "PVKLAMRUYSTLJU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h7H,3-6H2,1-2H3", "smiles": "O=C(OC)CC1N(C)CCC1"}, {"compound_id": 3216859, "pref_name": "CIS-(\u00b1)-3-(ACETOXYMETHYL)-7-METHOXY-8-OXO-7-(2-THIENYLACETAMIDO)-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "QLTVFUALEDMAKL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18N2O7S2/c1-9(20)26-7-10-8-28-16-17(25-2,15(24)19(16)13(10)14(22)23)18-12(21)6-11-4-3-5-27-11/h3-5,16H,6-8H2,1-2H3,(H,18,21)(H,22,23)", "smiles": "COC1(NC(=O)Cc2cccs2)C3SCC(=C(N3C1=O)C(=O)O)COC(=O)C"}, {"compound_id": 3430908, "pref_name": "(3R,4R,5S,6R)-3-AMINO-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2,4,5-TRIOL ", "inchikey": "MSWZFWKMSRAUBD-IVMDWMLBSA-N", "inchi": "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1", "smiles": "N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O"}, {"compound_id": 3427141, "pref_name": "1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-7-METHYL-1H-BENZO[D]IMIDAZOLE ", "inchikey": "ZPXBZHWVBYCLIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N6/c1-3-4-12-24-27-23-11-7-8-18(2)25(23)32(24)17-19-13-15-20(16-14-19)21-9-5-6-10-22(21)26-28-30-31-29-26/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,28,29,30,31)", "smiles": "CCCCc1nc2cccc(C)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3457243, "pref_name": "(S)-METHYL 2-CINNAMAMIDO-3-METHYLBUTANOATE", "inchikey": "FPCRRVNOCVWNIW-HBWSCVEGSA-N", "inchi": "InChI=1S/C15H19NO3/c1-11(2)14(15(18)19-3)16-13(17)10-9-12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,16,17)/b10-9+/t14-/m0/s1", "smiles": "COC(=O)[C@@H](NC(=O)\\C=C\\c1ccccc1)C(C)C"}, {"compound_id": 3441128, "pref_name": "FENTRAZAMIDE", "inchikey": "LLQPHQFNMLZJMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN5O2/c1-2-20(12-8-4-3-5-9-12)15(23)22-16(24)21(18-19-22)14-11-7-6-10-13(14)17/h6-7,10-12H,2-5,8-9H2,1H3", "smiles": "CCN(C1CCCCC1)C(=O)N2N=NN(C2=O)c3ccccc3Cl"}, {"compound_id": 3430194, "pref_name": "2-(2-(2-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-P-TOLYLACETAMIDE", "inchikey": "PGJULQAFYVGJSM-QOCHGBHMSA-N", "inchi": "InChI=1S/C19H18FN3OS/c1-13-7-9-14(10-8-13)21-18(24)11-15-12-25-19(23(15)2)22-17-6-4-3-5-16(17)20/h3-10,12H,11H2,1-2H3,(H,21,24)/b22-19-", "smiles": "CN1C(=CS/C/1=N\\c2ccccc2F)CC(=O)Nc3ccc(C)cc3"}, {"compound_id": 3198885, "pref_name": "6-METHYLCHRYSENE", "inchikey": "ASVDRLYVNFOSCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14/c1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17/h2-12H,1H3", "smiles": "Cc1cc2c(ccc3c2cccc3)c2c1cccc2"}, {"compound_id": 3457964, "pref_name": "4-(5-(3-(4-(BENZO[D]THIAZOL-2-YL)PIPERAZIN-1-YL)PROPYLTHIO)-1,3,4-OXADIAZOL-2-YL)PHENOL", "inchikey": "ACUGUQMXIDJBOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O2S2/c28-17-8-6-16(7-9-17)20-24-25-22(29-20)30-15-3-10-26-11-13-27(14-12-26)21-23-18-4-1-2-5-19(18)31-21/h1-2,4-9,28H,3,10-15H2", "smiles": "Oc1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4nc5ccccc5s4)nn2"}, {"compound_id": 3431486, "pref_name": "8-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3-DIMETHYL-1H-IMIDAZO[1,2-F]PURINE-2,4(3H,8H)-DIONE ", "inchikey": "RJWDXQQJQDKNAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N7O3/c1-25-20-19(21(31)26(2)23(25)32)30-16-15-29(22(30)24-20)10-6-9-27-11-13-28(14-12-27)17-7-4-5-8-18(17)33-3/h4-5,7-8,15-16H,6,9-14H2,1-3H3", "smiles": "COc1ccccc1N2CCN(CCCn3ccn4c5C(=O)N(C)C(=O)N(C)c5nc34)CC2"}, {"compound_id": 3230658, "pref_name": "MEPANIPYRIM", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)", "smiles": "n1c(C#CC)cc(nc1Nc2ccccc2)C"}, {"compound_id": 3226512, "pref_name": "(2S,3S,4S,5R)-6-(4-BROMOPHENOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "JXGQMTXMLLENJP-SDQGTYQYSA-N", "inchi": "InChI=1S/C12H13BrO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1", "smiles": "c1cc(ccc1Br)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3243155, "pref_name": "LY 170680", "inchikey": "YPHOSUPSOWQQCB-AFOLHBCXSA-N", "inchi": "InChI=1S/C25H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(33-18-17-23(30)31)24(32)20-14-13-15-21(19-20)25-26-28-29-27-25/h10-16,19,22,24,32H,2-9,17-18H2,1H3,(H,30,31)(H,26,27,28,29)/b11-10-,16-12+/t22-,24+/m1/s1", "smiles": "CCCCCCCCCC=C/C=C/[C@@H](SCCC(O)=O)[C@@H](O)c1cccc(c1)c2n[nH]nn2"}, {"compound_id": 3439535, "pref_name": "4-(3-(2-(DICYCLOHEXYLAMINO)ETHYLTHIO)-1H-1,2,4-TRIAZOL-5-YL)PHENOL", "inchikey": "PZFICQZXJNCRKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N4OS/c27-20-13-11-17(12-14-20)21-23-22(25-24-21)28-16-15-26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h11-14,18-19,27H,1-10,15-16H2,(H,23,24,25)", "smiles": "Oc1ccc(cc1)c2nc(SCCN(C3CCCCC3)C4CCCCC4)n[nH]2"}, {"compound_id": 3429951, "pref_name": "DESMETHOXYYANGONIN", "inchikey": "DKKJNZYHGRUXBS-BQYQJAHWSA-N", "inchi": "InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+", "smiles": "COC1=CC(=O)OC(=C1)\\C=C\\c2ccccc2"}, {"compound_id": 3244221, "pref_name": "PHENOL, 2,3,4,5-TETRAMETHYL-", "inchikey": "PXSSNPBEHHJLDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-6-5-10(11)9(4)8(3)7(6)2/h5,11H,1-4H3", "smiles": "Cc1c(C)c(C)c(C)c(O)c1"}, {"compound_id": 3246460, "pref_name": "6-OXO-3-METHYLHEXYL ACETATE", "inchikey": "RGZPPOVGSPGORM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O3/c1-8(4-3-6-10)5-7-12-9(2)11/h6,8H,3-5,7H2,1-2H3", "smiles": "O=CCCC(C)CCOC(=O)C"}, {"compound_id": 3229553, "pref_name": "C16 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 10 EO", "inchikey": "KTYCSNXEQXVFMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H80O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-44-19-21-46-23-25-48-27-29-50-31-33-52-35-36-53-34-32-51-30-28-49-26-24-47-22-20-45-18-16-40(43)54-38-39(42)37-41/h39,41-42H,2-38H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 2126889, "pref_name": "GSI-136", "inchikey": "PYZFRRVBPNGCBX-SECBINFHSA-N", "inchi": "InChI=1S/C11H18ClNO3S2/c1-3-8(4-2)9(7-14)13-18(15,16)11-6-5-10(12)17-11/h5-6,8-9,13-14H,3-4,7H2,1-2H3/t9-/m1/s1", "smiles": "CCC(CC)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1"}, {"compound_id": 3460358, "pref_name": "2-(9-ETHYL-9H-CARBAZOL-3-YLAMINO)-2-OXOETHYL PYRROLIDINE-1-CARBODITHIOATE", "inchikey": "WXPJYRHXIWKYQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3OS2/c1-2-24-18-8-4-3-7-16(18)17-13-15(9-10-19(17)24)22-20(25)14-27-21(26)23-11-5-6-12-23/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,22,25)", "smiles": "CCn1c2ccccc2c3cc(NC(=O)CSC(=S)N4CCCC4)ccc13"}, {"compound_id": 3203341, "pref_name": "GOLDEN YELLOW", "inchikey": "PTPLEYMLIITMPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4O7/c1-30-14-8-9-15(16(11-14)23(28)29)22-19(27)21-13-6-4-12(5-7-13)18(26)20-10-2-3-17(24)25/h4-9,11H,2-3,10H2,1H3,(H,20,26)(H,24,25)(H2,21,22,27)", "smiles": "COc1ccc(NC(=O)Nc2ccc(cc2)C(=O)NCCCC(O)=O)c(c1)[N+]([O-])=O"}, {"compound_id": 3226836, "pref_name": "2-ETHYL-2-PHENYLBUTYRONITRILE", "inchikey": "NIWOFSGCBJZYJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N/c1-3-12(4-2,10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3", "smiles": "CCC(CC)(C#N)c1ccccc1"}, {"compound_id": 3231808, "pref_name": "3-PICOLINIUM, 1-(3-SULFOPROPYL)-, HYDROXIDE, INNER SALT", "inchikey": "KQYJTLHBMMEKIY-UHFFFAOYSA-O", "inchi": "InChI=1S/C9H13NO3S/c1-9-4-2-5-10(8-9)6-3-7-14(11,12)13/h2,4-5,8H,3,6-7H2,1H3/p+1", "smiles": "Cc1ccc[n+](CCC[S]([O-])(=O)=O)c1"}, {"compound_id": 2124853, "pref_name": "OXAZEPAM", "inchikey": "ADIMAYPTOBDMTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)", "smiles": "O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O"}, {"compound_id": 3434995, "pref_name": "1,2,3,4-TETRAHYDRO-1,3,4-TRIOXO-BETA-CARBOLINE", "inchikey": "VRGUANBRNRLJRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6N2O3/c14-9-7-5-3-1-2-4-6(5)12-8(7)10(15)13-11(9)16/h1-4,12H,(H,13,15,16)", "smiles": "O=C1NC(=O)c2[nH]c3ccccc3c2C1=O"}, {"compound_id": 3226148, "pref_name": "PHENOL, 2-AMINO-4-CHLORO-, HYDROGEN SULFATE (ESTER)", "inchikey": "XHNFLGXQHAGECN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO4S/c7-4-1-2-6(5(8)3-4)12-13(9,10)11/h1-3H,8H2,(H,9,10,11)", "smiles": "Nc1c(OS(=O)(=O)O)ccc(Cl)c1"}, {"compound_id": 3243740, "pref_name": "3-(PHENYLAZO)PENTANE-2,4-DIONE", "inchikey": "KZPRCESDIPAEAE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O2/c1-8(14)11(9(2)15)13-12-10-6-4-3-5-7-10/h3-7,11H,1-2H3", "smiles": "O=C(C)C(N=NC=1C=CC=CC1)C(=O)C"}, {"compound_id": 3431629, "pref_name": "5-(1,2-DITHIOLAN-3-YL)-N-PHENYLPENTANAMIDE ", "inchikey": "AKVBIWYAYFNJPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NOS2/c16-14(15-12-6-2-1-3-7-12)9-5-4-8-13-10-11-17-18-13/h1-3,6-7,13H,4-5,8-11H2,(H,15,16)", "smiles": "O=C(CCCCC1CCSS1)Nc2ccccc2"}, {"compound_id": 3198779, "pref_name": "2,3-DIPHENYLPYRIDINE", "inchikey": "WKAXDAMWMOBXMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N/c1-3-8-14(9-4-1)16-12-7-13-18-17(16)15-10-5-2-6-11-15/h1-13H", "smiles": "c1ccc(cc1)c1c(nccc1)c1ccccc1"}, {"compound_id": 3436723, "pref_name": "2-(N-ETHOXYPHTHALIMIDOAMINO)-4,7,7-TRIPHENYLIMIDAZO[2',1':2,3][1,3]THIAZOLO[4,5-D]PYRIMIDIN-8(7H)-ONE", "inchikey": "GCQLCIPHIYCOGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H24N6O4S/c42-30-25-18-10-11-19-26(25)31(43)41(30)45-21-20-36-33-37-27(22-12-4-1-5-13-22)28-29(38-33)40-32(44)35(39-34(40)46-28,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19H,20-21H2,(H,36,37,38)", "smiles": "O=C1N(OCCNc2nc3N4C(=NC(C4=O)(c5ccccc5)c6ccccc6)Sc3c(n2)c7ccccc7)C(=O)c8ccccc18"}, {"compound_id": 3222148, "pref_name": "(1E)-4-(3,4-DICHLOROPHENYL)-N-METHYL-3,4-DIHYDRONAPHTHALEN-1(2H)-IMINE--HYDROGEN CHLORIDE (1/1)", "inchikey": "VUWMBIAOLDXLOZ-SJEOTZHBSA-N", "inchi": "InChI=1S/C17H15Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12H,7,9H2,1H3/b20-17+/t12-/m1/s1", "smiles": "Cl.CN=C1/CCC(C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12"}, {"compound_id": 3460116, "pref_name": "N-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHYL)PROPAN-1-AMINE", "inchikey": "PEEXMDXCHYBNHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N4O2/c1-3-4-10-5-6-12-8(2)11-7-9(12)13(14)15/h7,10H,3-6H2,1-2H3", "smiles": "CCCNCCn1c(C)ncc1[N+](=O)[O-]"}, {"compound_id": 3445046, "pref_name": "5-(((4-BROMOPHENETHYL)(4-CHLOROBENZYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "KBUQPRJHWACRQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23BrClNO2/c1-28-23-11-6-19(14-22(23)27)16-26(15-18-4-9-21(25)10-5-18)13-12-17-2-7-20(24)8-3-17/h2-11,14,27H,12-13,15-16H2,1H3", "smiles": "COc1ccc(CN(CCc2ccc(Br)cc2)Cc3ccc(Cl)cc3)cc1O"}, {"compound_id": 3256983, "pref_name": "N,N'-ETHYLENEBIS[2-CYANOACETAMIDE]", "inchikey": "MLIHWNHXHMKWJO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N4O2/c9-3-1-7(13)11-5-6-12-8(14)2-4-10/h1-2,5-6H2,(H,11,13)(H,12,14)", "smiles": "N#CCC(=O)NCCNC(=O)CC#N"}, {"compound_id": 3437039, "pref_name": "7H-3-PHENYL-6-PHENYL-7-PROPOXY-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "LKDNZMZCRDBYPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4OS/c1-2-13-24-18-16(14-9-5-3-6-10-14)22-23-17(20-21-19(23)25-18)15-11-7-4-8-12-15/h3-12,18H,2,13H2,1H3", "smiles": "CCCOC1Sc2nnc(c3ccccc3)n2N=C1c4ccccc4"}, {"compound_id": 3228230, "pref_name": "11-BROMOUNDECANOIC ACID", "inchikey": "IUDGNRWYNOEIKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21BrO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10H2,(H,13,14)", "smiles": "OC(=O)CCCCCCCCCCBr"}, {"compound_id": 3241832, "pref_name": "2-{2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHOXY}ETHYL DODECANOATE", "inchikey": "DYQXMFHEZICODL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O6/c1-2-3-4-5-6-7-8-9-10-11-20(22)26-19-18-25-17-16-24-15-14-23-13-12-21/h21H,2-19H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCOCCO"}, {"compound_id": 3196625, "pref_name": "VITAMIN D2", "inchikey": "MECHNRXZTMCUDQ-RKHKHRCZSA-N", "inchi": "InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1", "smiles": "CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@H](CCC3=C)O)/CCC[C@]12C"}, {"compound_id": 3431449, "pref_name": "METHYL 2-(6-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-7-FLUORO-2-METHYL-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)PROPANOATE", "inchikey": "LJNRQACXQCOXLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21FN2O6/c1-10(21(28)29-3)23-16-9-15(14(22)8-17(16)30-11(2)18(23)25)24-19(26)12-6-4-5-7-13(12)20(24)27/h8-11H,4-7H2,1-3H3", "smiles": "COC(=O)C(C)N1C(=O)C(C)Oc2cc(F)c(cc12)N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3259039, "pref_name": "2-ETHYLHEXANOIC ANHYDRIDE", "inchikey": "TVPCUVQDVRZTAL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O3/c1-5-9-11-13(7-3)15(17)19-16(18)14(8-4)12-10-6-2/h13-14H,5-12H2,1-4H3", "smiles": "O=C(OC(=O)C(CC)CCCC)C(CC)CCCC"}, {"compound_id": 3446256, "pref_name": "N-(4-ACETYL-2-PROPOXYPHENYL)METHANESULFONAMIDE", "inchikey": "ULQLUOALCBEKAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO4S/c1-4-7-17-12-8-10(9(2)14)5-6-11(12)13-18(3,15)16/h5-6,8,13H,4,7H2,1-3H3", "smiles": "CCCOc1cc(ccc1NS(=O)(=O)C)C(=O)C"}, {"compound_id": 3440203, "pref_name": "2-[2-(4,6-DIMETHYL-PYRIMIDIN-2-YLSULFANYLMETHYL)-PHENYL]-3-METHOXYACRYLICACID METHYL ESTER", "inchikey": "JAHIZPAAPWFPIY-MHWRWJLKSA-N", "inchi": "InChI=1S/C18H20N2O3S/c1-12-9-13(2)20-18(19-12)24-11-14-7-5-6-8-15(14)16(10-22-3)17(21)23-4/h5-10H,11H2,1-4H3/b16-10+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CSc2nc(C)cc(C)n2"}, {"compound_id": 3257682, "pref_name": "2,4,6-TRIS(PYRROLIDIN-1-YL)-1,3,5-TRIAZINE", "inchikey": "YYQRNQDOTOKYJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N6/c1-2-8-19(7-1)13-16-14(20-9-3-4-10-20)18-15(17-13)21-11-5-6-12-21/h1-12H2", "smiles": "C1CCN(C1)c1nc(nc(n1)N1CCCC1)N1CCCC1"}, {"compound_id": 3431222, "pref_name": "3-(4-METHOXYPHENYL)-2-(4-(METHYLSULFONYL)PHENYL)-1H-INDOLE ", "inchikey": "COKDBCCJSNVXKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO3S/c1-26-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)23-22(21)16-9-13-18(14-10-16)27(2,24)25/h3-14,23H,1-2H3", "smiles": "COc1ccc(cc1)c2c([nH]c3ccccc23)c4ccc(cc4)S(=O)(=O)C"}, {"compound_id": 3236729, "pref_name": "(METHYLTHIO)METHYL BUTYRATE", "inchikey": "PGAUNUCMBMQPFT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3", "smiles": "O=C(OCSC)CCC"}, {"compound_id": 3211151, "pref_name": "METHYL 2,5-DIBROMOBENZOATE", "inchikey": "RBCUIRIGTNHLPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3", "smiles": "COC(=O)c1cc(Br)ccc1Br"}, {"compound_id": 3432281, "pref_name": "1-(3-(3-ETHYLPHENOXY)PROPYL)-1H-IMIDAZOLE", "inchikey": "BYKIMFCYYYKRPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O/c1-2-13-5-3-6-14(11-13)17-10-4-8-16-9-7-15-12-16/h3,5-7,9,11-12H,2,4,8,10H2,1H3", "smiles": "CCc1cccc(OCCCn2ccnc2)c1"}, {"compound_id": 3249352, "pref_name": "PROPYL OCTANOATE", "inchikey": "IDHBLVYDNJDWNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3", "smiles": "CCCCCCCC(=O)OCCC"}, {"compound_id": 3252951, "pref_name": "N-(2-AMINOETHYL)-N-(2-HYDROXYETHYL)DODECANAMIDE", "inchikey": "KOUNBXVVHJVUQL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-16(20)18(13-12-17)14-15-19/h19H,2-15,17H2,1H3", "smiles": "O=C(N(CCO)CCN)CCCCCCCCCCC"}, {"compound_id": 3429697, "pref_name": "ACACETIN", "inchikey": "DANYIYRPLHHOCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3", "smiles": "COc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 2123179, "pref_name": "BETAINE", "inchikey": "KWIUHFFTVRNATP-UHFFFAOYSA-O", "inchi": "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1", "smiles": "C[N+](C)(C)CC(=O)O"}, {"compound_id": 3220658, "pref_name": "HEDERACOLCHISIDE C", "inchikey": "BDYNJUHCBBNLKK-KXHZANHWSA-N", "inchi": "InChI=1S/C59H96O25/c1-24-34(63)39(68)42(71)48(76-24)81-45-38(67)30(22-61)79-52(47(45)83-50-44(73)41(70)37(66)29(21-60)78-50)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)80-51-46(36(65)28(62)23-75-51)82-49-43(72)40(69)35(64)25(2)77-49/h10,24-25,27-52,60-73H,11-23H2,1-9H3/t24-,25-,27+,28-,29+,30+,31?,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,45-,46+,47+,48-,49-,50+,51-,52+,56-,57+,58+,59-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3453155, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-CHLOROPHENYLAMINO)-1,4,6,7,8-PENTAHYDRO QUINOLINE-3-CARBOXYLATE", "inchikey": "VXSBHNYNQBCPNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28Cl2N4O3/c1-4-38-28(37)25-23(19-13-16-7-5-6-8-20(16)33-26(19)31)24-21(14-29(2,3)15-22(24)36)35(27(25)32)34-18-11-9-17(30)10-12-18/h5-13,23,34H,4,14-15,32H2,1-3H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(Cl)cc2)C3=C(C1c4cc5ccccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 2124577, "pref_name": "MELPHALAN HYDROCHLORIDE", "inchikey": "OUUYBRCCFUEMLH-YDALLXLXSA-N", "inchi": "InChI=1S/C13H18Cl2N2O2.ClH/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;/h1-4,12H,5-9,16H2,(H,18,19);1H/t12-;/m0./s1", "smiles": "Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O"}, {"compound_id": 3249382, "pref_name": "5-CHLORO-N-ETHYL-4,6-DIHYDROXY-1-METHYL-2-OXO-N-PHENYL-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "IYYNHKJIMIURLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O4/c1-3-22(11-7-5-4-6-8-11)19(26)15-17(24)14-12(21(2)18(15)25)9-10-13(23)16(14)20/h4-10,23-24H,3H2,1-2H3", "smiles": "CCN(c1ccccc1)C(=O)c1c(c2c(ccc(c2Cl)O)n(C)c1=O)O"}, {"compound_id": 3211747, "pref_name": "TRIBUZONE", "inchikey": "OFVFGKQCUDMLLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O3/c1-22(2,3)19(25)15-14-18-20(26)23(16-10-6-4-7-11-16)24(21(18)27)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3", "smiles": "CC(C)(C)C(=O)CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1"}, {"compound_id": 3448357, "pref_name": "HEXYL FORMATE", "inchikey": "OUGPMNMLWKSBRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3", "smiles": "CCCCCCOC=O"}, {"compound_id": 3200956, "pref_name": "METHYL 3-(PHENYLTHIO)ISOBUTYRATE", "inchikey": "GLYXACFPCLUSBA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2S/c1-9(11(12)13-2)8-14-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "O=C(OC)C(C)CSC=1C=CC=CC1"}, {"compound_id": 3235288, "pref_name": "6-BROMO-2-NAPHTHOL", "inchikey": "YLDFTMJPQJXGSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H", "smiles": "Oc1ccc2cc(Br)ccc2c1"}, {"compound_id": 3441504, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "XDFNIEGZTWCXKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N4O3/c1-17(2,3)23-16(24)14(19)12(8-20-23)25-9-13-21-22-15(26-13)10-4-6-11(18)7-5-10/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccc(Cl)cc3"}, {"compound_id": 3252378, "pref_name": "DINOTEFURAN", "inchikey": "YKBZOVFACRVRJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)", "smiles": "[O-][N+](=O)NC(=N/C)NCC1CCOC1"}, {"compound_id": 3234065, "pref_name": "2-CYCLODODECYLPROPAN-1-OL", "inchikey": "WKHTUDYDJUHYMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O/c1-14(13-16)15-11-9-7-5-3-2-4-6-8-10-12-15/h14-16H,2-13H2,1H3", "smiles": "CC(CO)C1CCCCCCCCCCC1"}, {"compound_id": 3438972, "pref_name": "N-(4-ACETYLPHENYL)-2-(4-OXOBENZO[D][1,2,3]TRIAZIN-3(4H)-YL)ACETAMIDE", "inchikey": "TZHNNCXHCOHHIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O3/c1-11(22)12-6-8-13(9-7-12)18-16(23)10-21-17(24)14-4-2-3-5-15(14)19-20-21/h2-9H,10H2,1H3,(H,18,23)", "smiles": "CC(=O)c1ccc(NC(=O)CN2N=Nc3ccccc3C2=O)cc1"}, {"compound_id": 3223585, "pref_name": "DIETHYL 2-ACETYLGLUTARATE", "inchikey": "NNOGMCQLKMLNPL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O5/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3", "smiles": "O=C(OCC)CCC(C(=O)OCC)C(=O)C"}, {"compound_id": 3246134, "pref_name": "BETA-HUMULENE", "inchikey": "HAVYZKHVTLAPDZ-PRUKLFJYSA-N", "inchi": "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6-,14-10-", "smiles": "C/C1=C/CC(C)(C)C=CCC(=C)CCC1"}, {"compound_id": 3202681, "pref_name": "BENZOIC ACID, 2-[[4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-", "inchikey": "KAOXHXDKFGCWPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O4/c21-11-9-20(10-12-22)14-7-5-13(6-8-14)18-19-16-4-2-1-3-15(16)17(23)24/h1-8,21-22H,9-12H2,(H,23,24)/b19-18+", "smiles": "OCCN(CCO)c1ccc(cc1)N=Nc1c(cccc1)C(=O)O"}, {"compound_id": 3459156, "pref_name": "4-((1H-INDOL-3-YL)(2-PHENYL-1H-INDOL-3-YL)METHYL)-3-METHYL-1H-PYRAZOL-5(4H)-ONE", "inchikey": "RSYSQPQKFAIVBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22N4O/c1-16-23(27(32)31-30-16)24(20-15-28-21-13-7-5-11-18(20)21)25-19-12-6-8-14-22(19)29-26(25)17-9-3-2-4-10-17/h2-15,23-24,28-29H,1H3,(H,31,32)", "smiles": "CC1=NNC(=O)C1C(c2c[nH]c3ccccc23)c4c([nH]c5ccccc45)c6ccccc6"}, {"compound_id": 3198942, "pref_name": "PROPOXYMETHANOL", "inchikey": "BPDIHEGWJJPPSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2/c1-2-3-6-4-5/h5H,2-4H2,1H3", "smiles": "CCCOCO"}, {"compound_id": 3239555, "pref_name": "TRISODIUM 7-[[4-CHLORO-6-[N-(SULPHONATOMETHYL)ANILINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(O-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "URISCLHIRMNPMI-UHFFFAOYSA-K", "inchi": "InChI=1/C26H20ClN7O10S3.3Na/c27-24-29-25(31-26(30-24)34(14-45(36,37)38)17-6-2-1-3-7-17)28-16-10-11-18-15(12-16)13-21(47(42,43)44)22(23(18)35)33-32-19-8-4-5-9-20(19)46(39,40)41;;;/h1-13,35H,14H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,28,29,30,31);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=CC1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)CS(=O)(=O)[O-]"}, {"compound_id": 3431672, "pref_name": "3-(3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZIN-6-YL)ANILINE", "inchikey": "HCXSPJDVZBCXAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N6/c16-12-3-1-2-10(4-12)13-9-21-14(11-5-19-20-6-11)7-18-15(21)8-17-13/h1-9H,16H2,(H,19,20)", "smiles": "Nc1cccc(c1)c2cn3c(cnc3cn2)c4cn[nH]c4"}, {"compound_id": 3219760, "pref_name": "N-(4-(2,4-DICHLOROPHENOXY)PHENYL)ACETAMIDE", "inchikey": "DKGLREXAQONRLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO2/c1-9(18)17-11-3-5-12(6-4-11)19-14-7-2-10(15)8-13(14)16/h2-8H,1H3,(H,17,18)", "smiles": "CC(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3443302, "pref_name": "2-[N-(BENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "HQYBLFOBDRYRIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N5O2S/c25-13-12-23-8-10-24(11-9-23)18(26)14-4-3-7-20-17(14)22-19-21-15-5-1-2-6-16(15)27-19/h1-7,25H,8-13H2,(H,20,21,22)", "smiles": "OCCN1CCN(CC1)C(=O)c2cccnc2Nc3nc4ccccc4s3"}, {"compound_id": 3233700, "pref_name": "MALONYL-COENZYME A", "inchikey": "LTYOQGRJFJAKNA-DVVLENMVSA-N", "inchi": "InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1", "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C<br>(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O"}, {"compound_id": 3213084, "pref_name": "BENZONITRILE, 4,4'-OXYBIS-", "inchikey": "RSAUOQFEFINEDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N2O/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8H", "smiles": "N#Cc1ccc(Oc2ccc(cc2)C#N)cc1"}, {"compound_id": 3428946, "pref_name": "2-BROMO-3,6-BIS(2,3-DIMETHYLAZIRIDIN-1-YL)-5-METHYLCYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "RKTOSHDREXTIII-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19BrN2O2/c1-6-12(17-7(2)8(17)3)15(20)11(16)13(14(6)19)18-9(4)10(18)5/h7-10H,1-5H3", "smiles": "CC1C(C)N1C2=C(C)C(=O)C(=C(Br)C2=O)N3C(C)C3C"}, {"compound_id": 3243981, "pref_name": "2-HYDROXY-3-PHENYL-L-ALANINE", "inchikey": "FOKAJXKQSPGMLN-SECBINFHSA-N", "inchi": "InChI=1/C9H11NO3/c10-9(13,8(11)12)6-7-4-2-1-3-5-7/h1-5,13H,6,10H2,(H,11,12)", "smiles": "O=C(O)C(O)(N)CC=1C=CC=CC1"}, {"compound_id": 3220318, "pref_name": "2,6-DIMETHYLBENZOYL CHLORIDE", "inchikey": "CFLAYISSADVCJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3", "smiles": "Cc1cccc(C)c1C(=O)Cl"}, {"compound_id": 3451313, "pref_name": "3-(3-CHLOROPHENYL)-N-CYCLOOCTYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "LYPOADPWRZBXMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3S/c19-15-8-6-7-14(13-15)17-11-12-22(21-17)18(23)20-16-9-4-2-1-3-5-10-16/h6-8,13,16H,1-5,9-12H2,(H,20,23)", "smiles": "Clc1cccc(c1)C2=NN(CC2)C(=S)NC3CCCCCCC3"}, {"compound_id": 3208314, "pref_name": "BENZENESULFONIC ACID, 2-AMINO-5-[[2-(SULFOOXY)ETHYL]SULFONYL]-", "inchikey": "UQEAQYXIDTYYNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO9S3/c9-7-2-1-6(5-8(7)20(12,13)14)19(10,11)4-3-18-21(15,16)17/h1-2,5H,3-4,9H2,(H,12,13,14)(H,15,16,17)", "smiles": "Nc1c(cc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3432442, "pref_name": "6-(3,4,5-TRIMETHOXYPHENYL)-5H-DIBENZO[C,E]AZEPINE-5,7(6H)-DIONE ", "inchikey": "NINRJZJPPYEPHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO5/c1-27-19-12-14(13-20(28-2)21(19)29-3)24-22(25)17-10-6-4-8-15(17)16-9-5-7-11-18(16)23(24)26/h4-13H,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)N2C(=O)c3ccccc3c4ccccc4C2=O"}, {"compound_id": 3196319, "pref_name": "N-(9-FLUORENYLMETHOXYCARBONYL)-L-LEUCINE", "inchikey": "CBPJQFCAFFNICX-IBGZPJMESA-N", "inchi": "InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1", "smiles": "CC(C)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13"}, {"compound_id": 3196833, "pref_name": "2-NAPHTHALENESULFONAMIDE, N-[2-(ACETYLOXY)ETHYL]-6-HYDROXY-N-METHYL-5-[[4-(PHENYLAZO)PHENYL]AZO]-", "inchikey": "QYPMQVPIDNIKAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C27H25N5O5S/c1-19(33)37-17-16-32(2)38(35,36)24-13-14-25-20(18-24)8-15-26(34)27(25)31-30-23-11-9-22(10-12-23)29-28-21-6-4-3-5-7-21/h3-15,18,34H,16-17H2,1-2H3", "smiles": "O=C(OCCN(C)S(=O)(=O)C1=CC=C2C(C=CC(O)=C2N=NC3=CC=C(N=NC=4C=CC=CC4)C=C3)=C1)C"}, {"compound_id": 3260817, "pref_name": "ICOSYL D-GLUCOSIDE", "inchikey": "DHFUFHYLYSCIJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-26-25(30)24(29)23(28)22(21-27)32-26/h22-30H,2-21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3249413, "pref_name": "2-(3-IODOPROP-2-YN-1-YLOXY)ETHYL PHENYLCARBAMATE", "inchikey": "IQHXIOPNLHFUHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12INO3/c13-7-4-8-16-9-10-17-12(15)14-11-5-2-1-3-6-11/h1-3,5-6H,8-10H2,(H,14,15)", "smiles": "IC#CCOCCOC(=O)Nc1ccccc1"}, {"compound_id": 3230607, "pref_name": "1-NAPHTHYLAMINE, 4-NITRO-", "inchikey": "BVPJPRYNQHAOPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2", "smiles": "Nc1c2ccccc2c(cc1)[N+](=O)[O-]"}, {"compound_id": 3245583, "pref_name": "2-CYCLOPENTEN-1-ONE, 2-ETHOXY-3-METHYL-", "inchikey": "JSMWJHCOWHXYML-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-3-10-8-6(2)4-5-7(8)9/h3-5H2,1-2H3", "smiles": "CCOC1=C(C)CCC1=O"}, {"compound_id": 2124720, "pref_name": "NAFTIFINE HYDROCHLORIDE", "inchikey": "OLUNPKFOFGZHRT-YGCVIUNWSA-N", "inchi": "InChI=1S/C21H21N.ClH/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20;/h2-15H,16-17H2,1H3;1H/b11-8+;", "smiles": "CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12.Cl"}, {"compound_id": 3434128, "pref_name": "N',N''-DISULFANEDIYLBIS(N'-BENZOYL-N-TERT-BUTYL-3,5-DIMETHYLBENZOHYDRAZIDE)", "inchikey": "XNDKMMUSIUSMDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H46N4O4S2/c1-27-21-28(2)24-33(23-27)35(45)41(39(5,6)7)43(37(47)31-17-13-11-14-18-31)49-50-44(38(48)32-19-15-12-16-20-32)42(40(8,9)10)36(46)34-25-29(3)22-30(4)26-34/h11-26H,1-10H3", "smiles": "Cc1cc(C)cc(c1)C(=O)N(N(SSN(N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)C(=O)c3ccccc3)C(=O)c4ccccc4)C(C)(C)C"}, {"compound_id": 3430735, "pref_name": "7-(3-(DIETHYLCARBAMOYL)PIPERIDIN-1-YL)-1-(4-FLUOROPHENYL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "CTQJIMNKEDJPNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27FN4O6/c1-3-28(4-2)25(33)16-6-5-11-29(14-16)22-13-21-19(12-23(22)31(36)37)24(32)20(26(34)35)15-30(21)18-9-7-17(27)8-10-18/h7-10,12-13,15-16H,3-6,11,14H2,1-2H3,(H,34,35)", "smiles": "CCN(CC)C(=O)C1CCCN(C1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2[N+](=O)[O-])c4ccc(F)cc4"}, {"compound_id": 3223839, "pref_name": "2-[2,4-BIS(TERT-PENTYL)PHENOXY]-N-[4-[4,5-DIHYDRO-5-OXO-4-[(1-PHENYL-1H-TETRAZOL-5-YL)THIO]-3-(PYRROLIDIN-1-YL)-1H-PYRAZOL-1-YL]PHENYL]BUTYRALDEHYDE", "inchikey": "XBRACQJIEMMORN-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H50N8O3S/c1-8-32(51-33-23-18-27(39(4,5)9-2)26-31(33)40(6,7)10-3)36(49)41-28-19-21-30(22-20-28)47-37(50)34(35(43-47)46-24-14-15-25-46)52-38-42-44-45-48(38)29-16-12-11-13-17-29/h11-13,16-23,26,32,34H,8-10,14-15,24-25H2,1-7H3,(H,41,49)", "smiles": "CCC(Oc1ccc(cc1C(C)(C)CC)C(C)(C)CC)C(=O)Nc2ccc(cc2)N3N=C(C(Sc4nnnn4c5ccccc5)C3=O)N6CCCC6"}, {"compound_id": 3434287, "pref_name": "(E/Z)-13-(2-(2,4-DICHLOROPHENOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "WKKURTNVWLZEHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31Cl2NO5/c24-18-13-14-21(20(25)16-18)30-17-23(28)31-26-19-10-7-5-3-1-2-4-6-8-12-22(27)29-15-9-11-19/h13-14,16H,1-12,15,17H2", "smiles": "Clc1ccc(OCC(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2)c(Cl)c1"}, {"compound_id": 3428425, "pref_name": "TERT-BUTYL 4'-((1-(2-BROMO-5-PROPIONAMIDOPHENYL)-5-OXO-3-PROPYL-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "ATVSSVJXPQDMPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H35BrFN5O6S/c1-6-10-28-36-39(26-18-22(15-16-24(26)33)35-29(40)7-2)31(42)38(28)19-21-14-13-20(17-25(21)34)23-11-8-9-12-27(23)46(43,44)37-30(41)45-32(3,4)5/h8-9,11-18H,6-7,10,19H2,1-5H3,(H,35,40)(H,37,41)", "smiles": "CCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CC)ccc4Br"}, {"compound_id": 3450922, "pref_name": "3-(3-METHYL-1,2,4-OXADIAZOL-5-YL)PYRIDINIUM METHIODIDE", "inchikey": "CQBJCBAWUJPBBQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H10N3O.HI/c1-7-10-9(13-11-7)8-4-3-5-12(2)6-8;/h3-6H,1-2H3;1H/q+1;/p-1", "smiles": "[I-].Cc1noc(n1)c2ccc[n+](C)c2"}, {"compound_id": 3455919, "pref_name": "N,N'-(3,3'-(ETHANE-1,2-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "CVQOTCCIWHDRIJ-GAHATOAQSA-N", "inchi": "InChI=1S/C20H22Cl2N10O4/c21-17-3-1-15(11-23-17)13-29-9-7-27(19(29)25-31(33)34)5-6-28-8-10-30(20(28)26-32(35)36)14-16-2-4-18(22)24-12-16/h1-4,11-12H,5-10,13-14H2/b25-19-,26-20+", "smiles": "[O-][N+](=O)\\N=C/1\\N(CCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3122860, "pref_name": "ALLYL ISOTHIOCYANATE", "inchikey": "ZOJBYZNEUISWFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2", "smiles": "C=CCN=C=S"}, {"compound_id": 3441901, "pref_name": "(4-METHOXY-3,6-DIOXO-CYCLOHEXA-1,4-DIENYLMETHYL)-TRIPHENYLPHOSPONIUM,CHLORIDE", "inchikey": "XUDMVFMZQDJWGC-UHFFFAOYSA-M", "inchi": "InChI=1S/C26H22O3P.ClH/c1-29-26-18-24(27)20(17-25(26)28)19-30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-18H,19H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].COC1=CC(=O)C(=CC1=O)C[P+](c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3439545, "pref_name": "5-(1-ADAMANTYLTHIO)-2-PHENYLPYRIDINE", "inchikey": "RFRTXCNRBUWVAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NS/c1-2-4-18(5-3-1)20-7-6-19(14-22-20)23-21-11-15-8-16(12-21)10-17(9-15)13-21/h1-7,14-17H,8-13H2", "smiles": "C1C2CC3CC1CC(C3)(C2)Sc4ccc(nc4)c5ccccc5"}, {"compound_id": 3212897, "pref_name": "N-(TERT-BUTOXYCARBONYL)-L-ISOLEUCINE", "inchikey": "QJCNLJWUIOIMMF-MQWKRIRWSA-N", "inchi": "InChI=1/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)C(C)CC"}, {"compound_id": 3214222, "pref_name": "DIETHYL 5-AMINO-3-METHYLTHIOPHENE-2,4-DICARBOXYLATE", "inchikey": "DGVXLHAJVRRLGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO4S/c1-4-15-10(13)7-6(3)8(17-9(7)12)11(14)16-5-2/h4-5,12H2,1-3H3", "smiles": "CCOC(=O)c1c(C)c(C(=O)OCC)c(N)s1"}, {"compound_id": 3223803, "pref_name": "(Z)-DODEC-3-EN-1-AL", "inchikey": "HBBONAOKVLYWBI-KTKRTIGZSA-N", "inchi": "InChI=1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10,12H,2-8,11H2,1H3", "smiles": "CCCCCCCCC=C/CC=O"}, {"compound_id": 3215136, "pref_name": "5-BROMO-1H,5H-PYRIMIDINE-4,6-DIONE", "inchikey": "SGJYMNDTJKWWFN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H3BrN2O2/c5-2-3(8)6-1-7-4(2)9/h1-2H,(H,6,7,8,9)", "smiles": "O=C1N=CNC(=O)C1Br"}, {"compound_id": 3247280, "pref_name": "3-(6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-EN-2-YL)PROPANAL", "inchikey": "DDFGFKGJBOILQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-12(2)10-6-5-9(4-3-7-13)11(12)8-10/h5,7,10-11H,3-4,6,8H2,1-2H3", "smiles": "CC1(C)C2CC=C(CCC=O)C1C2"}, {"compound_id": 3427444, "pref_name": "2-(4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)ACETIC ACID ", "inchikey": "RGLJSZWMSYPTER-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N7O3/c1-2-3-8-19-25-29(14-20(30)31)22(32)28(19)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-23-26-27-24-21/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,30,31)(H,23,24,26,27)", "smiles": "CCCCC1=NN(CC(=O)O)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3195311, "pref_name": "RIFAMYCIN, 3-FORMYL-", "inchikey": "BBNQHOMJRFAQBN-MLMMFLLNSA-N", "inchi": "InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1", "smiles": "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c(C=O)c(O)c4c3C2=O"}, {"compound_id": 3457739, "pref_name": "2-(1-((5-(3-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YL)METHYL)PIPERIDIN-4-YL)2H-BENZO[D][1,2,3]TRIAZOLE", "inchikey": "WXMIFGVZFNGUKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N6O2/c1-28-17-6-4-5-15(13-17)21-23-22-20(29-21)14-26-11-9-16(10-12-26)27-24-18-7-2-3-8-19(18)25-27/h2-8,13,16H,9-12,14H2,1H3", "smiles": "COc1cccc(c1)c2oc(CN3CCC(CC3)n4nc5ccccc5n4)nn2"}, {"compound_id": 3240972, "pref_name": "2-[(5-AMINO-1,3,4-THIADIAZOL-2-YL)THIO]-N-(1,3-BENZODIOXOL-5-YL)ACETAMIDE", "inchikey": "OJEYIDDDKFLBSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N4O3S2/c12-10-14-15-11(20-10)19-4-9(16)13-6-1-2-7-8(3-6)18-5-17-7/h1-3H,4-5H2,(H2,12,14)(H,13,16)", "smiles": "C1OC2=C(O1)C=C(C=C2)NC(=O)CSC3=NN=C(S3)N"}, {"compound_id": 3222230, "pref_name": "PHENOL, 2,2'-[OXYBIS(2,1-ETHANEDIYLTHIOMETHYLENE)]BIS[4-METHYL-6-NONYL-", "inchikey": "ZHEOXZXROVDONK-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H62O3S2/c1-5-7-9-11-13-15-17-19-33-25-31(3)27-35(37(33)39)29-42-23-21-41-22-24-43-30-36-28-32(4)26-34(38(36)40)20-18-16-14-12-10-8-6-2/h25-28,39-40H,5-24,29-30H2,1-4H3", "smiles": "CCCCCCCCCc1cc(C)cc(CSCCOCCSCc2c(O)c(CCCCCCCCC)cc(C)c2)c1O"}, {"compound_id": 3261533, "pref_name": "4-CHLORO-2-NITROBENZYL ALCOHOL", "inchikey": "OAHGNOHGHOTZQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-3,10H,4H2", "smiles": "OCc1ccc(Cl)cc1[N+](=O)[O-]"}, {"compound_id": 3194586, "pref_name": "GLUCAGON", "inchikey": "MASNOZXLGMXCHN-ZLPAWPGGSA-N", "smiles": "[H]/N=C(N)/NCCC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCCN/C(=N/[H])/N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc5ccc(cc5)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc7cnc[nH]7)N"}, {"compound_id": 3455981, "pref_name": "O-4-(METHYLTHIO)PHENYL DIMETHYLCARBAMOTHIOATE", "inchikey": "LUAMMWNWVCAWJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NOS2/c1-11(2)10(13)12-8-4-6-9(14-3)7-5-8/h4-7H,1-3H3", "smiles": "CSc1ccc(OC(=S)N(C)C)cc1"}, {"compound_id": 3456140, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(4-ETHYLPHENYL)-1-METHYL-1H-PYRAZOLE", "inchikey": "LRZHXLFZBSUVPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24Cl4N2O3/c1-3-16-5-7-17(8-6-16)21-15-23(29-30(21)2)32-10-4-11-33-24-19(25)13-18(14-20(24)26)31-12-9-22(27)28/h5-9,13-15H,3-4,10-12H2,1-2H3", "smiles": "CCc1ccc(cc1)c2cc(OCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nn2C"}, {"compound_id": 3253563, "pref_name": "GYKI 52322", "inchikey": "WWQDEXGFYVSTCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2/c1-11-8-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-4-6-14(19)7-5-12/h4-7,9-10H,8,19H2,1-3H3", "smiles": "COc1cc2CC(=NN=C(c3ccc(N)cc3)c2cc1OC)C"}, {"compound_id": 3227684, "pref_name": "1-(2-METHOXYPHENYL)-4-(P-TOLYLSULPHONYL)PIPERAZINE", "inchikey": "LGBHNNGNTSGBAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O3S/c1-15-7-9-16(10-8-15)24(21,22)20-13-11-19(12-14-20)17-5-3-4-6-18(17)23-2/h3-10H,11-14H2,1-2H3", "smiles": "COc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3254380, "pref_name": "9-PHOSPHABICYCLO[3.3.1]NONANE", "inchikey": "QJCMAJXWIAFFED-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15P/c1-3-7-5-2-6-8(4-1)9-7/h7-9H,1-6H2", "smiles": "P1C2CCCC1CCC2"}, {"compound_id": 3244269, "pref_name": "ACETAMIDE, N-(4-CHLOROPHENYL)-2-CYANO-", "inchikey": "FLLVVAHFEBGZKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)", "smiles": "Clc1ccc(NC(=O)CC#N)cc1"}, {"compound_id": 3449074, "pref_name": "2-(4-CHLORO-2-NITROBENZOYL)-5-(METHOXYMETHYL)CYCLOHEXANE-1,3-DIONE", "inchikey": "IMTWSXOMJIFHPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNO6/c1-23-7-8-4-12(18)14(13(19)5-8)15(20)10-3-2-9(16)6-11(10)17(21)22/h2-3,6,8,14H,4-5,7H2,1H3", "smiles": "COCC1CC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C1"}, {"compound_id": 3436778, "pref_name": "2,6-BIS(3,4-DIACETOXYBENZYLIDENE)CYCLOHEXANONE", "inchikey": "LBNWREGIXJIZPS-FWSOMWAYSA-N", "inchi": "InChI=1S/C28H26O9/c1-16(29)34-24-10-8-20(14-26(24)36-18(3)31)12-22-6-5-7-23(28(22)33)13-21-9-11-25(35-17(2)30)27(15-21)37-19(4)32/h8-15H,5-7H2,1-4H3/b22-12+,23-13+", "smiles": "CC(=O)Oc1ccc(\\C=C\\2/CCC\\C(=C/c3ccc(OC(=O)C)c(OC(=O)C)c3)\\C2=O)cc1OC(=O)C"}, {"compound_id": 3442424, "pref_name": "VAL-D-DIBOA", "inchikey": "DDRHZWHQBILLAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO4/c1-2-3-8-13(16)18-14-10-6-4-5-7-11(10)17-9-12(14)15/h4-7H,2-3,8-9H2,1H3", "smiles": "CCCCC(=O)ON1C(=O)COc2ccccc12"}, {"compound_id": 3450808, "pref_name": "2-UNDECYLOXY-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "FZMFORLSDZCOHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29O3PS/c1-2-3-4-5-6-7-8-9-12-15-19-22(23)20-16-17-13-10-11-14-18(17)21-22/h10-11,13-14H,2-9,12,15-16H2,1H3", "smiles": "CCCCCCCCCCCOP1(=S)OCc2ccccc2O1"}, {"compound_id": 3230528, "pref_name": "C13, 10 EO CARBOXYMETHYLATED ACID", "inchikey": "PPVIGFONWUUJON-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H66O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-36-14-15-37-16-17-38-18-19-39-20-21-40-22-23-41-24-25-42-26-27-43-28-29-44-30-31-45-32-33(34)35/h2-32H2,1H3,(H,34,35)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3215646, "pref_name": "IMIDAZOLIDINYL UREA", "inchikey": "ZCTXEAQXZGPWFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)", "smiles": "OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O"}, {"compound_id": 3451139, "pref_name": "3-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE", "inchikey": "NZWABGQNMXWUCJ-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C18H17N3O2S/c1-9-5-6-12-10(7-9)8-11(17(23)19-12)16-15-13(20-18(24)21-16)3-2-4-14(15)22/h5-8,16H,2-4H2,1H3,(H,19,23)(H2,20,21,24)", "smiles": "Cc1ccc2NC(=O)C(=Cc2c1)C3NC(=S)NC4=C3C(=O)CCC4"}, {"compound_id": 3431498, "pref_name": "(E)-3-(2-FLUOROPHENYL)-1-(4-METHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "JPYYDRVIKSEUEF-DHZHZOJOSA-N", "inchi": "InChI=1S/C16H13FO2/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11H,1H3/b11-8+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccccc2F"}, {"compound_id": 3195690, "pref_name": "ETHYLENE (3-ISOCYANATOMETHYLPHENYL)-CARBAMATE", "inchikey": "XFIRHQKNSMDAHH-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N4O6/c25-13-21-11-15-3-1-5-17(9-15)23-19(27)29-7-8-30-20(28)24-18-6-2-4-16(10-18)12-22-14-26/h1-6,9-10H,7-8,11-12H2,(H,23,27)(H,24,28)", "smiles": "O=C=NCC=1C=CC=C(C1)NC(=O)OCCOC(=O)NC2=CC=CC(=C2)CN=C=O"}, {"compound_id": 3214404, "pref_name": "(4-CHLORO-2-FLUORO-3-METHOXYPHENYL)BORONIC ACID", "inchikey": "GDJCQSNQOHRAGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BClFO3/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3,11-12H,1H3", "smiles": "COc1c(Cl)ccc(B(O)O)c1F"}, {"compound_id": 3429436, "pref_name": "N-BENZOOXAZOL-2-YL-N'-[1-(1-OXY-PYRIDIN-2-YL)-ETH-(E)-YLIDENE]-HYDRAZINE ", "inchikey": "LSNSTHTVNOVPHR-MHWRWJLKSA-N", "inchi": "InChI=1S/C14H12N4O2/c1-10(12-7-4-5-9-18(12)19)16-17-14-15-11-6-2-3-8-13(11)20-14/h2-9H,1H3,(H,15,17)/b16-10+", "smiles": "C\\C(=N/Nc1oc2ccccc2n1)\\c3cccc[n+]3[O-]"}, {"compound_id": 3244899, "pref_name": "3-(CHLORODIMETHYLSILYL)PROPYL METHACRYLATE", "inchikey": "OKQXCDUCLYWRHA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17ClO2Si/c1-8(2)9(11)12-6-5-7-13(3,4)10/h1,5-7H2,2-4H3", "smiles": "O=C(OCCC[Si](Cl)(C)C)C(=C)C"}, {"compound_id": 3227987, "pref_name": "BENZENAMINE, 4-[4-(2-CHLOROPHENYL)-2-ETHENYL-5-OXAZOLYL]-N,N-DIETHYL-", "inchikey": "JJQOKUCYWIGCIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O/c1-4-19-23-20(17-9-7-8-10-18(17)22)21(25-19)15-11-13-16(14-12-15)24(5-2)6-3/h4,7-14H,1,5-6H2,2-3H3", "smiles": "CCN(CC)c1ccc(cc1)c1c(nc(o1)C=C)c1c(Cl)cccc1"}, {"compound_id": 3206089, "pref_name": "DIANTIMONY TRIOXIDE", "inchikey": "ADCOVFLJGNWWNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/3O.2Sb", "smiles": "O=[Sb]O[Sb]=O"}, {"compound_id": 2323864, "pref_name": "VAFIDEMSTAT", "inchikey": "XBBRLCXCBCZIOI-DLBZAZTESA-N", "inchi": "InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1", "smiles": "Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1"}, {"compound_id": 3460047, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-4A,6A-DIMETHYL-2-OXO-N-(2,4,4-TRIMETHYLPENTAN-2-YL)HEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "MBFAPAHLQSRPFY-VUXVAFIBSA-N", "inchi": "InChI=1S/C27H46N2O2/c1-24(2,3)16-25(4,5)29-23(31)20-10-9-18-17-8-11-21-27(7,15-13-22(30)28-21)19(17)12-14-26(18,20)6/h17-21H,8-16H2,1-7H3,(H,28,30)(H,29,31)/t17-,18-,19-,20+,21+,26-,27+/m0/s1", "smiles": "CC(C)(C)CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3206048, "pref_name": "3,6,9,12,15-PENTAOXATRIACONTAN-1-OL", "inchikey": "WLJQSDNNCMDXBS-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3444581, "pref_name": "N-DODECYL-2-(4-(3-(4-METHOXYPHENYL)-3-OXO-2-PHENYLPROP-1-ENYL)PHENOXY)ACETAMIDE", "inchikey": "RLZFTOXPQFXFJI-DNGXXSEMSA-N", "inchi": "InChI=1S/C36H45NO4/c1-3-4-5-6-7-8-9-10-11-15-26-37-35(38)28-41-33-22-18-29(19-23-33)27-34(30-16-13-12-14-17-30)36(39)31-20-24-32(40-2)25-21-31/h12-14,16-25,27H,3-11,15,26,28H2,1-2H3,(H,37,38)/b34-27+", "smiles": "CCCCCCCCCCCCNC(=O)COc1ccc(\\C=C(\\C(=O)c2ccc(OC)cc2)/c3ccccc3)cc1"}, {"compound_id": 3225532, "pref_name": "ALCOHOLS, C-20/28, ETHOXLATED", "inchikey": "PRGOMPHKWHPFFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-4-2/h3-22H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCOCC"}, {"compound_id": 3429928, "pref_name": "SCH-351591", "inchikey": "RUOGJYKOQBFJIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10Cl2F3N3O3/c1-28-12-4-2-9(8-3-5-13(17(20,21)22)23-14(8)12)16(26)24-15-10(18)6-25(27)7-11(15)19/h2-7H,1H3,(H,24,26)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c3ccc(nc13)C(F)(F)F"}, {"compound_id": 3208010, "pref_name": "2-METHYLUNDECANOIC ACID", "inchikey": "PFFITEZSYJIHHR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-3-4-5-6-7-8-9-10-11(2)12(13)14/h11H,3-10H2,1-2H3,(H,13,14)", "smiles": "O=C(O)C(C)CCCCCCCCC"}, {"compound_id": 3447812, "pref_name": "2-(4-CHLOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-3-(TRIMETHYLSILYL)PENT-4-EN-2-OL", "inchikey": "ALPHQSLWVSZMJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN3OSi/c1-5-15(22(2,3)4)16(21,10-20-12-18-11-19-20)13-6-8-14(17)9-7-13/h5-9,11-12,15,21H,1,10H2,2-4H3", "smiles": "C[Si](C)(C)C(C=C)C(O)(Cn1cncn1)c2ccc(Cl)cc2"}, {"compound_id": 3459188, "pref_name": "4-(1H-INDOLE-2-CARBONYL)-1-2-MORPHOLINOETHYLPIPERAZINE-2,6-DIONE", "inchikey": "PJIDDGCXWIZHGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O4/c24-17-12-22(19(26)16-11-14-3-1-2-4-15(14)20-16)13-18(25)23(17)6-5-21-7-9-27-10-8-21/h1-4,11,20H,5-10,12-13H2", "smiles": "O=C(N1CC(=O)N(CCN2CCOCC2)C(=O)C1)c3cc4ccccc4[nH]3"}, {"compound_id": 3212670, "pref_name": "4-(ACETYLAMINO)-5-BROMO-N-(2-(DIETHYLAMINO)ETHYL)-2-METHOXYBENZAMIDE", "inchikey": "UOWCNHGEKKEIDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24BrN3O3/c1-5-20(6-2)8-7-18-16(22)12-9-13(17)14(19-11(3)21)10-15(12)23-4/h9-10H,5-8H2,1-4H3,(H,18,22)(H,19,21)", "smiles": "CCN(CC)CCNC(=O)c1c(OC)cc(NC(=O)C)c(Br)c1"}, {"compound_id": 3460139, "pref_name": "1-AMINO-3-[2-(4-METHYLPHENOXY)QUINOLIN-3-YL]PYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "UNSLGEJJSISKPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18N6O/c1-17-10-12-19(13-11-17)36-29-20(14-18-6-2-3-7-23(18)34-29)26-21(15-30)27(32)35-25-9-5-4-8-24(25)33-28(35)22(26)16-31/h2-14H,32H2,1H3", "smiles": "Cc1ccc(Oc2nc3ccccc3cc2c4c(C#N)c(N)n5c6ccccc6nc5c4C#N)cc1"}, {"compound_id": 3211498, "pref_name": "2-(4-FLUOROPHENYL)-5-(2-NAPHTHYL)-1,3,4-OXADIAZOLE", "inchikey": "BFFQFOBHPRLZCN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H11FN2O/c19-16-9-7-13(8-10-16)17-20-21-18(22-17)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H", "smiles": "FC=1C=CC(=CC1)C2=NN=C(O2)C=3C=CC=4C=CC=CC4C3"}, {"compound_id": 3232840, "pref_name": "2,4-DODECADIENAL, (E, E)-", "inchikey": "QKTZBZWNADPFOL-BNFZFUHLSA-N", "smiles": "CCCCCCC/C=C/C=C/C=O"}, {"compound_id": 3460332, "pref_name": "2-(2-(2-OXO-3-P-TOLYL-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YLTHIO)ACETAMIDO)BENZOIC ACID", "inchikey": "QYAJKQYQVHTZKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19N5O4S/c1-15-10-12-16(13-11-15)22-24(33)29-23-17-6-2-4-8-19(17)28-26(31(23)30-22)36-14-21(32)27-20-9-5-3-7-18(20)25(34)35/h2-13H,14H2,1H3,(H,27,32)(H,34,35)", "smiles": "Cc1ccc(cc1)C2=NN3C(=Nc4ccccc4C3=NC2=O)SCC(=O)Nc5ccccc5C(=O)O"}, {"compound_id": 3429163, "pref_name": "2-(3-((R)-2-((R)-2-HYDROXY-2-(3-(THIOPHENE-2-SULFONAMIDO)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YLOXY)ACETIC ACID ", "inchikey": "WATLMDUSELNTHD-IERDGZPVSA-N", "inchi": "InChI=1S/C25H27N3O6S2/c1-16(11-18-13-27-25-20(18)7-3-8-22(25)34-15-23(30)31)26-14-21(29)17-5-2-6-19(12-17)28-36(32,33)24-9-4-10-35-24/h2-10,12-13,16,21,26-29H,11,14-15H2,1H3,(H,30,31)/t16-,21+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3"}, {"compound_id": 3432167, "pref_name": "PICEIN", "inchikey": "GOZCEKPKECLKNO-RKQHYHRCSA-N", "inchi": "InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1", "smiles": "CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1"}, {"compound_id": 3440903, "pref_name": "2-(BUTYLAMINO)-7-PHENYL-7,8-DIHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "JXGWERRQHARVSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O/c1-2-3-9-19-18-20-12-15-16(21-18)10-14(11-17(15)22)13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3,(H,19,20,21)", "smiles": "CCCCNc1ncc2C(=O)CC(Cc2n1)c3ccccc3"}, {"compound_id": 3453642, "pref_name": "S-SEC-BUTYL O-ETHYL 4-METHYL-2-OXOOXAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "ZPMOMRQZQCFWEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20NO4PS/c1-5-9(4)17-16(13,15-6-2)11-8(3)7-14-10(11)12/h8-9H,5-7H2,1-4H3", "smiles": "CCOP(=O)(SC(C)CC)N1C(C)COC1=O"}, {"compound_id": 3245626, "pref_name": "1,4,7,10,13-BENZOPENTAOXACYCLOPENTADECIN, 2,3,5,6,8,9,11,12-OCTAHYDRO-", "inchikey": "FNEPSTUXZLEUCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2", "smiles": "C1COCCOc2c(OCCOCCO1)cccc2"}, {"compound_id": 3262236, "pref_name": "NORISTERAT", "inchikey": "APTGJECXMIKIET-WOSSHHRXSA-N", "inchi": "InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1", "smiles": "CCCCCCC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C"}, {"compound_id": 3197872, "pref_name": "OCTANOIC ACID, PENTYL ESTER", "inchikey": "GJWGZSBNFSBUPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCCC(=O)OCCCCC"}, {"compound_id": 3226042, "pref_name": "2-[(6-AMINO-1-HYDROXY-3-SULPHO-2-NAPHTHYL)AZO]BENZOIC ACID", "inchikey": "RTTVSZDELFXAPX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H13N3O6S/c18-10-5-6-11-9(7-10)8-14(27(24,25)26)15(16(11)21)20-19-13-4-2-1-3-12(13)17(22)23/h1-8,21H,18H2,(H,22,23)(H,24,25,26)", "smiles": "O=C(O)C=1C=CC=CC1N=NC=2C(O)=C3C=CC(N)=CC3=CC2S(=O)(=O)O"}, {"compound_id": 3444532, "pref_name": "3-BENZYL-2-[N'-(2-NITRO-BENZYLIDENE)-HYDRAZINO]-3H-QUINAZOLIN-4-ONE", "inchikey": "AHNZTFBNAHTYFO-OEAKJJBVSA-N", "inchi": "InChI=1S/C22H17N5O3/c28-21-18-11-5-6-12-19(18)24-22(26(21)15-16-8-2-1-3-9-16)25-23-14-17-10-4-7-13-20(17)27(29)30/h1-14H,15H2,(H,24,25)/b23-14+", "smiles": "[O-][N+](=O)c1ccccc1\\C=N\\NC2=Nc3ccccc3C(=O)N2Cc4ccccc4"}, {"compound_id": 3211707, "pref_name": "P-(DIMETHYLAMINO)THIOCYANOBENZENE", "inchikey": "WCCIEZDFRJREQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2S/c1-11(2)8-3-5-9(6-4-8)12-7-10/h3-6H,1-2H3", "smiles": "CN(C)c1ccc(SC#N)cc1"}, {"compound_id": 3249497, "pref_name": "2-BUTENEDIOIC ACID (2Z)-, DIISONONYL ESTER", "inchikey": "CBWMVXMQKDYZDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40O4/c1-19(2)13-9-5-7-11-17-25-21(23)15-16-22(24)26-18-12-8-6-10-14-20(3)4/h15-16,19-20H,5-14,17-18H2,1-4H3/b16-15-", "smiles": "CC(C)CCCCCCOC(=O)/C=CC(=O)OCCCCCCC(C)C"}, {"compound_id": 3213137, "pref_name": "PHENYLACETYLGLYCINE", "inchikey": "UTYVDVLMYQPLQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)", "smiles": "C1=CC=C(C=C1)CC(=O)NCC(=O)O"}, {"compound_id": 3457506, "pref_name": "2,5-DIMETHOXY-3-UNDECYLCYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "AUSJVHOZNUUITQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O4/c1-4-5-6-7-8-9-10-11-12-13-15-18(21)17(22-2)14-16(20)19(15)23-3/h14H,4-13H2,1-3H3", "smiles": "CCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O"}, {"compound_id": 3227888, "pref_name": "THIOSPASMIN", "inchikey": "NRZPIZQZOQMVFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27O2S/c1-21(2)14-13-20-18(19)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3/q+1", "smiles": "[I-].C[S+](C)CCOC(=O)C(C1CCCCC1)c2ccccc2"}, {"compound_id": 3259166, "pref_name": "2-HYDROXY-3-PHENOXYPROPYL METHACRYLATE", "inchikey": "HFXVXHPSVLHXCC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O4/c1-10(2)13(15)17-9-11(14)8-16-12-6-4-3-5-7-12/h3-7,11,14H,1,8-9H2,2H3", "smiles": "O=C(OCC(O)COC=1C=CC=CC1)C(=C)C"}, {"compound_id": 3220821, "pref_name": "1,2,6,7-TETRACHLORODIBENZOFURAN", "inchikey": "AUEWYHHKDYUYMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-6-3-4-8-9(10(6)15)5-1-2-7(14)11(16)12(5)17-8/h1-4H", "smiles": "ClC1=CC=C2C(OC3=CC=C(Cl)C(Cl)=C23)=C1Cl"}, {"compound_id": 3432175, "pref_name": "4-PHENYL-4-AZATRICYCLO[5.2.2.0^{2,6}]UNDEC-8-ENE-3,5-DIONE ", "inchikey": "ZGRBDOVPDXEDMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c18-15-13-10-6-7-11(9-8-10)14(13)16(19)17(15)12-4-2-1-3-5-12/h1-7,10-11,13-14H,8-9H2", "smiles": "O=C1C2C3CCC(C=C3)C2C(=O)N1c4ccccc4"}, {"compound_id": 3208790, "pref_name": "1,3-PROPANEDIAMINE, N-DOCOSYL-", "inchikey": "BIWCZXIHIQDFSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H54N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26/h27H,2-26H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCNCCCN"}, {"compound_id": 3220141, "pref_name": "PENTACOSYL ALCOHOL", "inchikey": "IACKKVBKKNJZGN-UHFFFAOYSA-N", "inchi": "InChI=1/C25H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h26H,2-25H2,1H3", "smiles": "OCCCCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3241420, "pref_name": "MYRISTYL ISOSTEARATE", "inchikey": "HBPNTDBLHQHPLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H64O2/c1-4-5-6-7-8-9-10-15-18-21-24-27-30-34-32(33)29-26-23-20-17-14-12-11-13-16-19-22-25-28-31(2)3/h31H,4-30H2,1-3H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3255619, "pref_name": "ETHYL 4-(4-BROMOPHENYL)-4-HYDROXYPIPERIDINE-1-CARBOXYLATE", "inchikey": "ZHNGYEXRMKGVBY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18BrNO3/c1-2-19-13(17)16-9-7-14(18,8-10-16)11-3-5-12(15)6-4-11/h3-6,18H,2,7-10H2,1H3", "smiles": "O=C(OCC)N1CCC(O)(C2=CC=C(Br)C=C2)CC1"}, {"compound_id": 3239031, "pref_name": "CHOLEST-5-EN-3-YL OCTADECANOATE", "inchikey": "XHRPOTDGOASDJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C"}, {"compound_id": 2123711, "pref_name": "DIMETHYL FUMARATE", "inchikey": "LDCRTTXIJACKKU-ONEGZZNKSA-N", "inchi": "InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+", "smiles": "COC(=O)/C=C/C(=O)OC"}, {"compound_id": 3243650, "pref_name": "2,4-DICYCLOPENTYL-5,6,7,8-TETRAHYDRO-1-NAPHTHOL", "inchikey": "MQMVHENDDKNOFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28O/c21-20-17-12-6-5-11-16(17)18(14-7-1-2-8-14)13-19(20)15-9-3-4-10-15/h13-15,21H,1-12H2", "smiles": "Oc1c(cc(C2CCCC2)c2c1CCCC2)C1CCCC1"}, {"compound_id": 3444570, "pref_name": "2,5-BIS(2'-METHYLANILINO)-3,6-DICHLORO-1,4-BENZOQUINONE", "inchikey": "NXMADLXBVOWJTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16Cl2N2O2/c1-11-7-3-5-9-13(11)23-17-15(21)20(26)18(16(22)19(17)25)24-14-10-6-4-8-12(14)2/h3-10,23-24H,1-2H3", "smiles": "Cc1ccccc1NC2=C(Cl)C(=O)C(=C(Cl)C2=O)Nc3ccccc3C"}, {"compound_id": 3441852, "pref_name": "6-(CHLOROMETHYL)-4-METHYL-2H-PYRAN-2-ONE", "inchikey": "LUIDLGSVCGOJGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO2/c1-5-2-6(4-8)10-7(9)3-5/h2-3H,4H2,1H3", "smiles": "CC1=CC(=O)OC(=C1)CCl"}, {"compound_id": 3450377, "pref_name": "CATUNAROSIDE A", "inchikey": "HALDNJNIWPAVRZ-CXGQETIFSA-N", "inchi": "InChI=1S/C47H76O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(28(47)37(42)57)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)63-40-36(65-38-33(55)29(51)22(50)20-60-38)35(31(53)24(19-49)62-40)64-39-34(56)32(54)30(52)23(18-48)61-39/h8,22-40,48-57H,9-20H2,1-7H3,(H,58,59)/t22-,23-,24-,25+,26-,27+,28-,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39+,40+,44+,45-,46-,47+/m1/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(=O)O"}, {"compound_id": 3442183, "pref_name": "2-(2,4-DIFLUOROBENZYL)-8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "KNAJOPMIKWZBHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18F2N4O4/c1-12-15-5-4-6-17(32-22-25-18(30-2)10-19(26-22)31-3)20(15)21(29)28(27-12)11-13-7-8-14(23)9-16(13)24/h4-10H,11H2,1-3H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(Cc4ccc(F)cc4F)C(=O)c23)C)n1"}, {"compound_id": 3248446, "pref_name": "ETHYL HEPTANOATE", "inchikey": "TVQGDYNRXLTQAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3", "smiles": "CCCCCCC(=O)OCC"}, {"compound_id": 3224789, "pref_name": "S-[(1R,2R)-1-(2-CHLOROPHENYL)-2-(4-FLUOROPHENYL)-1,3-DIHYDROXY-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-YL]-L-CYSTEINE", "inchikey": "FFDPUOKMKYPWSA-UQHKUSSPSA-N", "inchi": "InChI=1S/C20H20ClFN4O4S/c21-15-4-2-1-3-14(15)17(27)20(31-9-16(23)18(28)29,12-5-7-13(22)8-6-12)19(30)26-11-24-10-25-26/h1-8,10-11,16-17,19,27,30H,9,23H2,(H,28,29)/t16-,17+,19?,20+/m0/s1", "smiles": "N[C@@H](CS[C@@](C(O)N1C=NC=N1)([C@H](O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(O)=O"}, {"compound_id": 2123832, "pref_name": "ENTACAPONE", "inchikey": "JRURYQJSLYLRLN-BJMVGYQFSA-N", "inchi": "InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+", "smiles": "CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1"}, {"compound_id": 3249001, "pref_name": "ANILINE, 2-PROPYL-", "inchikey": "WKURVXXDGMYSDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3", "smiles": "CCCc1c(N)cccc1"}, {"compound_id": 3199763, "pref_name": "TRIS(METHYLPHENYL) PHOSPHATE", "inchi": "InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3", "smiles": "Cc1ccc(cc1)OP(=O)(Oc2ccc(cc2)C)Oc3ccc(cc3)C"}, {"compound_id": 3454969, "pref_name": "(E)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANO-N-ETHYLACETIMIDAMIDE", "inchikey": "QQFAZFZNLZJZBT-OQLLNIDSSA-N", "inchi": "InChI=1S/C11H13ClN4/c1-3-16(9(2)15-8-13)7-10-4-5-11(12)14-6-10/h4-6H,3,7H2,1-2H3/b15-9+", "smiles": "CCN(Cc1ccc(Cl)nc1)\\C(=N\\C#N)\\C"}, {"compound_id": 3262028, "pref_name": "PROPANE, 1,2,2-TRICHLORO-", "inchikey": "DAIIXVPKQATIMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5Cl3/c1-3(5,6)2-4/h2H2,1H3", "smiles": "CC(Cl)(Cl)CCl"}, {"compound_id": 3195192, "pref_name": "2-[[4-[ETHYL(2-HYDROXYPROPYL)AMINO]PHENYL]AZO]-6-METHOXY-3-METHYLBENZOTHIAZOLIUM CHLORIDE", "inchikey": "ZWISNCBFPSCRTK-UHFFFAOYSA-M", "inchi": "InChI=1/C20H25N4O2S.ClH/c1-5-24(13-14(2)25)16-8-6-15(7-9-16)21-22-20-23(3)18-11-10-17(26-4)12-19(18)27-20;/h6-12,14,25H,5,13H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CC(O)CN(CC)c1ccc(cc1)N=Nc3sc2cc(ccc2[n+]3C)OC"}, {"compound_id": 3251895, "pref_name": "BIOTINAMIDE", "inchikey": "XFLVBMBRLSCJAI-ZKWXMUAHSA-N", "inchi": "InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/m0/s1", "smiles": "NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12"}, {"compound_id": 3201400, "pref_name": "NIFLUMIC ACID MET 11 -280", "inchikey": "VVELCFLZHLQWOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N2O/c1-10(20)19(13-7-2-3-8-18-13)12-6-4-5-11(9-12)14(15,16)17/h2-9H,1H3", "smiles": "FC(F)(c1cc(N(C(C)=O)c2ncccc2)ccc1)F"}, {"compound_id": 3427013, "pref_name": "(E)-1-(3,4-DIMETHOXYPHENYL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "KDGUURGSSDZPQG-UXBLZVDNSA-N", "inchi": "InChI=1S/C18H18O4/c1-20-15-8-4-13(5-9-15)6-10-16(19)14-7-11-17(21-2)18(12-14)22-3/h4-12H,1-3H3/b10-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(OC)c(OC)c2)cc1"}, {"compound_id": 3201223, "pref_name": "BENZAMIDE, N,N'-[IMINOBIS(9,10-DIHYDRO-9,10-DIOXO-4,1-ANTHRACENEDIYL)]BIS-", "inchikey": "OZMARZSNLQTLII-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H25N3O6/c46-37-25-15-7-9-17-27(25)39(48)35-31(44-41(50)23-11-3-1-4-12-23)21-19-29(33(35)37)43-30-20-22-32(45-42(51)24-13-5-2-6-14-24)36-34(30)38(47)26-16-8-10-18-28(26)40(36)49/h1-22,43H,(H,44,50)(H,45,51)", "smiles": "O=C(Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(NC(=O)c3ccccc3)cc2)cc1)c1ccccc1"}, {"compound_id": 3242051, "pref_name": "BENZENEMETHANOL, 4-NITRO-, 4-METHYLBENZENESULFONATE (ESTER)", "inchikey": "QXTKWWMLNUQOLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO5S/c1-11-2-8-14(9-3-11)21(18,19)20-10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3", "smiles": "Cc1ccc(cc1)[S](=O)(=O)OCc2ccc(cc2)[N+]([O-])=O"}, {"compound_id": 3252602, "pref_name": "DANSYLAZIRIDINE", "inchikey": "LSKWDEYBJACPBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2S/c1-15(2)13-7-3-6-12-11(13)5-4-8-14(12)19(17,18)16-9-10-16/h3-8H,9-10H2,1-2H3", "smiles": "CN(C)c1c2cccc(c2ccc1)S(=O)(=O)N1CC1"}, {"compound_id": 2123458, "pref_name": "CICLOPIROX", "inchikey": "SCKYRAXSEDYPSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3", "smiles": "Cc1cc(C2CCCCC2)n(O)c(=O)c1"}, {"compound_id": 3209309, "pref_name": "SULFURYL CHLORIDE ISOCYANATE", "inchikey": "WRJWRGBVPUUDLA-UHFFFAOYSA-N", "inchi": "InChI=1S/CClNO3S/c2-7(5,6)3-1-4", "smiles": "ClS(=O)(=O)N=C=O"}, {"compound_id": 3223619, "pref_name": "BENZOIC ACID, 4-[[2-(ACETYLAMINO)-4-(DIETHYLAMINO)PHENYL]AZO]-", "inchikey": "KJWDSORZBMHXTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O3/c1-4-23(5-2)16-10-11-17(18(12-16)20-13(3)24)22-21-15-8-6-14(7-9-15)19(25)26/h6-12H,4-5H2,1-3H3,(H,20,24)(H,25,26)/b22-21-", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1ccc(cc1)C(=O)O"}, {"compound_id": 3444792, "pref_name": "N-BENZOYL-T(3)-ISOPROPYL-R(2),C(6)-DI-2'-FURANYLPIPERIDIN-4-ONE", "inchikey": "QFHFBGFEZLACRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23NO4/c1-15(2)21-18(25)14-17(19-10-6-12-27-19)24(22(21)20-11-7-13-28-20)23(26)16-8-4-3-5-9-16/h3-13,15,17,21-22H,14H2,1-2H3", "smiles": "CC(C)C1C(N(C(CC1=O)c2occc2)C(=O)c3ccccc3)c4occc4"}, {"compound_id": 3222323, "pref_name": "S-PROP-2-EN-1-YL METHANESULFINOTHIOATE", "inchikey": "BBZQGJLFMJHRSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3H,1,4H2,2H3", "smiles": "CS(=O)SCC=C"}, {"compound_id": 3231120, "pref_name": "HEXYL CYCLOHEXANECARBOXYLATE", "inchikey": "QNVYTFRSSXVBQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h12H,2-11H2,1H3", "smiles": "CCCCCCOC(=O)C1CCCCC1"}, {"compound_id": 3197754, "pref_name": "ISONONANOIC ACID, CERIUM(3+) SALT", "inchikey": "GCGBGTXXCLJJAS-UHFFFAOYSA-K", "inchi": "InChI=1S/3C9H18O2.Ce/c3*1-8(2)6-4-3-5-7-9(10)11;/h3*8H,3-7H2,1-2H3,(H,10,11);/q;;;+3/p-3", "smiles": "[Ce+3].CC(C)CCCCCC([O-])=O.CC(C)CCCCCC([O-])=O.CC(C)CCCCCC([O-])=O"}, {"compound_id": 3250506, "pref_name": "ATOLIDE", "inchikey": "MMPYYZUCLBHNSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O/c1-4-21(5-2)14-10-11-17(13(3)12-14)20-18(22)15-8-6-7-9-16(15)19/h6-12H,4-5,19H2,1-3H3,(H,20,22)", "smiles": "CCN(CC)c1ccc(NC(=O)c2ccccc2N)c(C)c1"}, {"compound_id": 3446756, "pref_name": "(2S,2'S,5S,5'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-(3,4-DIMETHOXYPHENYL)-5-METHYLTHIAZOLIDIN-4-ONE)", "inchikey": "XKLMJHQMYXPXON-XWDGWKTRSA-N", "inchi": "InChI=1S/C38H40N2O6S2/c1-23-35(41)39(37(47-23)27-13-19-31(43-3)33(21-27)45-5)29-15-9-25(10-16-29)7-8-26-11-17-30(18-12-26)40-36(42)24(2)48-38(40)28-14-20-32(44-4)34(22-28)46-6/h9-24,37-38H,7-8H2,1-6H3/t23-,24-,37-,38-/m0/s1", "smiles": "COc1ccc(cc1OC)[C@@H]2S[C@@H](C)C(=O)N2c3ccc(CCc4ccc(cc4)N5[C@@H](S[C@@H](C)C5=O)c6ccc(OC)c(OC)c6)cc3"}, {"compound_id": 3214034, "pref_name": "HEXANEDIOIC ACID, POLYMER WITH 2,2-DIMETHYL-1,3-PROPANEDIOL", "inchikey": "JSTQQAMIILQEAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O2/c1-9(19)15-12-6-4-11(5-7-12)13-8-14(16-10(2)20)18(3)17-13/h4-8H,1-3H3,(H,15,19)(H,16,20)", "smiles": "CN1N=C(C=C1N=C(C)O)C1=CC=C(C=C1)N=C(C)O"}, {"compound_id": 3210396, "pref_name": "2,7-DINITRO-9H-FLUOREN-9-ONE", "inchikey": "HDVGAFBXTXDYIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6N2O5/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)13/h1-6H", "smiles": "[O-][N+](=O)c1cc2c(cc1)c1ccc(cc1C2=O)[N+](=O)[O-]"}, {"compound_id": 3233958, "pref_name": "FLUORESCENT YELLOW 3G", "inchikey": "YDQLECBCTASDOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-37-35(38)29-23-22-28-27-20-17-18-21-31(27)40-32-25-24-30(36(37)39)33(29)34(28)32/h17-18,20-25H,2-16,19,26H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c2c34)c1=O"}, {"compound_id": 3261434, "pref_name": "CYCLOPROPANE, PENTACHLORO-", "inchikey": "IACJMSLMMMSESC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl5/c4-1-2(5,6)3(1,7)8/h1H", "smiles": "ClC1C(Cl)(Cl)C1(Cl)Cl"}, {"compound_id": 3430975, "pref_name": "ISOEUGENOL", "inchikey": "BJIOGJUNALELMI-ARJAWSKDSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3-", "smiles": "COc1cc(\\C=C/C)ccc1O"}, {"compound_id": 3242054, "pref_name": "CODLELURE", "inchikey": "CSWBSLXBXRFNST-MQQKCMAXSA-N", "inchi": "InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3/b3-2+,5-4+", "smiles": "CC=CC=CCCCCCCCO"}, {"compound_id": 3257224, "pref_name": "TETRABUTYLAMMONIUM", "inchikey": "DZLFLBLQUQXARW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1", "smiles": "CCCC[N+](CCCC)(CCCC)CCCC"}, {"compound_id": 3441235, "pref_name": "ETHYL 5-(3-ETHYLTHIOUREIDO)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "FTHMNIPYEAKRCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N4O2S/c1-3-10-9(16)12-7-6(5-11-13-7)8(14)15-4-2/h5H,3-4H2,1-2H3,(H3,10,11,12,13,16)", "smiles": "CCNC(=S)Nc1[nH]ncc1C(=O)OCC"}, {"compound_id": 3200222, "pref_name": "(2S,4R)-4-METHYL-2-(2-METHYLPROP-1-EN-1-YL)TETRAHYDRO-2H-PYRAN", "inchikey": "CZCBTSFUTPZVKJ-NXEZZACHSA-N", "inchi": "InChI=1/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3", "smiles": "C[C@@H]1CCO[C@@H](C1)C=C(C)C"}, {"compound_id": 3199562, "pref_name": "1,3,4,6,7,8-HEXAHYDRO-4,6,6,7,8,8-HEXAMETHYLCYCLOPENTA[G]-2-BENZOPYRAN (GALAXOLIDE)", "inchikey": "ONKNPOPIGWHAQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3", "smiles": "CC1C(C)(C)c2cc3COCC(C)c3cc2C1(C)C"}, {"compound_id": 3261505, "pref_name": "ZEARALENONE", "inchikey": "MBMQEIFVQACCCH-QBODLPLBSA-N", "inchi": "InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1", "smiles": "C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1"}, {"compound_id": 3241680, "pref_name": "BISULFITE", "inchikey": "LSNNMFCWUKXFEE-UHFFFAOYSA-M", "inchi": "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1", "smiles": "OS([O-])=O"}, {"compound_id": 3454978, "pref_name": "(E)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N'-CYANO-N-METHYLISOBUTYRIMIDAMIDE", "inchikey": "YPDQKWNPGRNLNW-FOWTUZBSSA-N", "inchi": "InChI=1S/C12H15ClN4/c1-9(2)12(16-8-14)17(3)7-10-4-5-11(13)15-6-10/h4-6,9H,7H2,1-3H3/b16-12+", "smiles": "CC(C)\\C(=N/C#N)\\N(C)Cc1ccc(Cl)nc1"}, {"compound_id": 3456908, "pref_name": "(E)-(2-((2-METHOXYPHENOXY)METHYL)PHENYL)(1-METHYL-1H-IMIDAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "LCQJFYOPWVGLRI-ZBJSNUHESA-N", "inchi": "InChI=1S/C20H21N3O3/c1-23-13-12-21-20(23)19(22-25-3)16-9-5-4-8-15(16)14-26-18-11-7-6-10-17(18)24-2/h4-13H,14H2,1-3H3/b22-19+", "smiles": "CO\\N=C(/c1ccccc1COc2ccccc2OC)\\c3nccn3C"}, {"compound_id": 3449642, "pref_name": "EPI-PERHYDROLIMONIN", "inchikey": "FNYYTFCORGLHIJ-UBGLPDAZSA-N", "inchi": "InChI=1S/C26H34O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h13-15,17,19-20H,5-12H2,1-4H3/t13-,14-,15-,17-,19+,20+,23-,24-,25+,26+/m0/s1", "smiles": "CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]4CC[C@@]5(C)[C@H](OC(=O)[C@H]6O[C@@]56[C@]4(C)C(=O)C[C@@H]13)[C@H]7CCOC7"}, {"compound_id": 3230366, "pref_name": "CP_122_721", "inchikey": "ZIWFCOIGUNPHPM-MJGOQNOKSA-N", "inchi": "InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19+/m1/s1", "smiles": "COc1ccc(cc1CN[C@@H]1CCCN[C@H]1c1ccccc1)OC(F)(F)F"}, {"compound_id": 2324355, "pref_name": "REMIFENTANIL HYDROCHLORIDE", "inchikey": "WFBMIPUMYUHANP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N2O5.ClH/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;/h5-9H,4,10-15H2,1-3H3;1H", "smiles": "CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.Cl"}, {"compound_id": 3194231, "pref_name": "ISOPENTYL METHYL DISULFIDE", "inchikey": "XTTOMWDBKHINLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14S2/c1-6(2)4-5-8-7-3/h6H,4-5H2,1-3H3", "smiles": "CC(C)CCSSC"}, {"compound_id": 3431658, "pref_name": "PHILANTHOTOXIN", "inchikey": "VRQNABCCOFCGJL-NRFANRHFSA-N", "inchi": "InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1", "smiles": "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCNCCCNCCCN"}, {"compound_id": 3434917, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[4-METHOXY-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "OGXPSQOCKNGLSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F3IN2O3S/c1-20(2,11-31-4)27-19(29)17-13(6-5-7-15(17)25)18(28)26-12-8-9-16(30-3)14(10-12)21(22,23)24/h5-10H,11H2,1-4H3,(H,26,28)(H,27,29)", "smiles": "COc1ccc(NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CSC)cc1C(F)(F)F"}, {"compound_id": 3239901, "pref_name": "POLYETHYLENE", "inchikey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2", "smiles": "C=C"}, {"compound_id": 3227065, "pref_name": "C10 ALCOHOL, PREDOMINATELY LINEAR, 20 EO", "inchikey": "YHSABBFYNNNMHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H102O21/c1-2-3-4-5-6-7-8-9-11-52-13-15-54-17-19-56-21-23-58-25-27-60-29-31-62-33-35-64-37-39-66-41-43-68-45-47-70-49-50-71-48-46-69-44-42-67-40-38-65-36-34-63-32-30-61-28-26-59-24-22-57-20-18-55-16-14-53-12-10-51/h51H,2-50H2,1H3", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3435117, "pref_name": "(S)-1-(2,3,6,7-TETRAMETHOXYPHENANTHRENE-9-CARBONYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "JKZWOENJPLMOKV-SFHVURJKSA-N", "inchi": "InChI=1S/C24H26N2O6/c1-29-19-9-13-8-17(24(28)26-7-5-6-18(26)23(25)27)16-12-22(32-4)21(31-3)11-15(16)14(13)10-20(19)30-2/h8-12,18H,5-7H2,1-4H3,(H2,25,27)/t18-/m0/s1", "smiles": "COc1cc2cc(C(=O)N3CCC[C@H]3C(=O)N)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3454706, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-CYANO-3-ETHYL-1-METHYLGUANIDINE", "inchikey": "QARHABJJRKMDIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClN5/c1-3-14-11(16-8-13)17(2)7-9-4-5-10(12)15-6-9/h4-6H,3,7H2,1-2H3,(H,14,16)", "smiles": "CCN\\C(=N/C#N)\\N(C)Cc1ccc(Cl)nc1"}, {"compound_id": 3261840, "pref_name": "4-SUCCINYL-2,2,6,6-TETRAMETHYLPIPERIDINE-N-OXIDE", "inchikey": "NNLLHZJJNBWZHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2O4/c1-12(2)7-9(8-13(3,4)15(12)19)14-10(16)5-6-11(17)18/h9,19H,5-8H2,1-4H3,(H,14,16)(H,17,18)", "smiles": "CC1(C)CC(CC(C)(C)N1[O])NC(=O)CCC(O)=O"}, {"compound_id": 3201240, "pref_name": "2-METHYLHEPTAN-1-AL", "inchikey": "DHEKCFIOOSCJRW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-3-4-5-6-8(2)7-9/h7-8H,3-6H2,1-2H3", "smiles": "O=CC(C)CCCCC"}, {"compound_id": 3453268, "pref_name": "2-((6-CHLOROPYRIDIN-3-YL)METHOXY)-N-(4-METHOXYPHENYL)BENZAMIDE", "inchikey": "LPERMAQZONWELN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN2O3/c1-25-16-9-7-15(8-10-16)23-20(24)17-4-2-3-5-18(17)26-13-14-6-11-19(21)22-12-14/h2-12H,13H2,1H3,(H,23,24)", "smiles": "COc1ccc(NC(=O)c2ccccc2OCc3ccc(Cl)nc3)cc1"}, {"compound_id": 3243557, "pref_name": "N-[2-[(2-AMINOETHYL)AMINO]ETHYL]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE DIHYDROCHLORIDE", "inchikey": "KZWLHUOWZWMZOI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19N3O2.2ClH/c16-5-6-17-7-8-18-15(20)13-9-11-3-1-2-4-12(11)10-14(13)19;;/h1-4,9-10,17,19H,5-8,16H2,(H,18,20);2*1H", "smiles": "Cl.Cl.O=C(NCCNCCN)C1=CC=2C=CC=CC2C=C1O"}, {"compound_id": 3210066, "pref_name": "HEXADECENYLSUCCINIC ACID", "inchikey": "AAHZZGHPCKJNNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h15-16,18H,2-14,17H2,1H3,(H,21,22)(H,23,24)", "smiles": "O=C(O)CC(C=CCCCCCCCCCCCCCC)C(=O)O"}, {"compound_id": 3458855, "pref_name": "2-ETHYL-6-HYDROXY-2-METHYL-2,3-DIHYDROBENZOPYRAN-4-ONE", "inchikey": "STAGQDFLEOVQTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-3-12(2)7-10(14)9-6-8(13)4-5-11(9)15-12/h4-6,13H,3,7H2,1-2H3", "smiles": "CCC1(C)CC(=O)c2cc(O)ccc2O1"}, {"compound_id": 3123113, "pref_name": "CAMONSERTIB", "inchikey": "YIHHYCIYAIVQKX-MBIULKOWSA-N", "inchi": "InChI=1S/C21H26N6O3/c1-13-12-29-7-6-26(13)19-8-17(21(28)9-14-2-3-15(10-21)30-14)16-11-23-27(20(16)24-19)18-4-5-22-25-18/h4-5,8,11,13-15,28H,2-3,6-7,9-10,12H2,1H3,(H,22,25)/t13-,14-,15+,21+/m1/s1", "smiles": "C[C@@H]1COCCN1c1cc([C@]2(O)C[C@H]3CC[C@@H](C2)O3)c2cnn(-c3cc[nH]n3)c2n1"}, {"compound_id": 3200812, "pref_name": "METHYL ALPHA-GALACTOSIDE", "inchikey": "HOVAGTYPODGVJG-PZRMXXKTSA-N", "inchi": "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1", "smiles": "CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3222918, "pref_name": "BENZENEACETIC ACID, .ALPHA.-OXO-, 2-(2-HYDROXYETHOXY)ETHYL ESTER", "inchikey": "RQGSZGCFMVGVJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O5/c13-6-7-16-8-9-17-12(15)11(14)10-4-2-1-3-5-10/h1-5,13H,6-9H2", "smiles": "OCCOCCOC(=O)C(=O)C1=CC=CC=C1"}, {"compound_id": 2126616, "pref_name": "EPLIVANSERIN", "inchikey": "VAIOZOCLKVMIMN-PRJWTAEASA-N", "inchi": "InChI=1S/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,23H,13-14H2,1-2H3/b12-9+,21-19-", "smiles": "CN(C)CCO/N=C(/C=C/c1ccc(O)cc1)c1ccccc1F"}, {"compound_id": 3428138, "pref_name": "METHYLEUGENOL", "inchikey": "ZYEMGPIYFIJGTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3", "smiles": "COc1ccc(CC=C)cc1OC"}, {"compound_id": 3254625, "pref_name": "11\u00df,17-DIHYDROXYPREGN-4-ENE-3,20-DIONE 21-[(1-BENZYL-1H-INDAZOL-3-YL)OXY]ACETATE", "inchikey": "DYVIEGCPUPGXOH-UHFFFAOYSA-N", "inchi": "InChI=1/C37H42N2O7/c1-35-16-14-25(40)18-24(35)12-13-26-28-15-17-37(44,36(28,2)19-30(41)33(26)35)31(42)21-45-32(43)22-46-34-27-10-6-7-11-29(27)39(38-34)20-23-8-4-3-5-9-23/h3-11,18,26,28,30,33,41,44H,12-17,19-22H2,1-2H3", "smiles": "O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)COC5=NN(C=6C=CC=CC56)CC=7C=CC=CC7"}, {"compound_id": 3212129, "pref_name": "N2-METHYLPYRIDINE-2,5-DIAMINE", "inchikey": "XKEDDRXJMAVORI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3/c1-8-6-3-2-5(7)4-9-6/h2-4H,7H2,1H3,(H,8,9)", "smiles": "CNc1ncc(N)cc1"}, {"compound_id": 2324562, "pref_name": "ISUZINAXIB", "inchikey": "LQKQLKMTJOMCMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15/h3-7,9-12,21H,2,8H2,1H3", "smiles": "CCCc1c(-c2ccccc2)nn(-c2ccccn2)c1O"}, {"compound_id": 3453392, "pref_name": "N-(3,4-DICHLOROBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "NBHAFVQMZKLBRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Cl2N2O/c11-8-2-1-7(5-9(8)12)6-14-10-13-3-4-15-10/h1-2,5H,3-4,6H2,(H,13,14)", "smiles": "Clc1ccc(CNC2=NCCO2)cc1Cl"}, {"compound_id": 3210950, "pref_name": "3-CHLOROPHTHALIC ANHYDRIDE", "inchikey": "UERPUZBSSSAZJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H", "smiles": "Clc1cccc2C(=O)OC(=O)c12"}, {"compound_id": 3238465, "pref_name": "TRIMETHYL[(PHENYLSELENO)METHYL]SILANE", "inchikey": "QXFASNHOOXGHDD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16SeSi/c1-12(2,3)9-11-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3", "smiles": "C[Si](C)(C)C[Se]c1ccccc1"}, {"compound_id": 3224274, "pref_name": "DISULFIDE, DI-TERT-DODECYL", "inchikey": "LEDIWWJKWAMGLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50S2/c1-7-9-11-13-15-17-19-21-23(3,4)25-26-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3", "smiles": "CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC"}, {"compound_id": 3238504, "pref_name": "1,2,3,8-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "BXKLTNKYLCZOHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-1-2-7-8(3-5)18-12-9(17-7)4-6(14)10(15)11(12)16/h1-4H", "smiles": "ClC1=CC=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3OC2=C1"}, {"compound_id": 3217804, "pref_name": "1-(4-CHLOROPHENYL)CYCLOHEXANECARBOXYLIC ACID", "inchikey": "UPNXUJXIIZGXLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClO2/c14-11-6-4-10(5-7-11)13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16)", "smiles": "[O-]C(=O)C1(CCCCC1)c1ccc(Cl)cc1"}, {"compound_id": 3455354, "pref_name": "(E/Z)-2-CHLORO-N-(2-METHOXYETHYL)-N-(2-METHYL-1-PHENYLBUT-1-ENYL)ACETAMIDE", "inchikey": "JJOIMUPMHMKXLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClNO2/c1-4-13(2)16(14-8-6-5-7-9-14)18(10-11-20-3)15(19)12-17/h5-9H,4,10-12H2,1-3H3", "smiles": "CC\\C(=C(/N(CCOC)C(=O)CCl)\\c1ccccc1)\\C"}, {"compound_id": 3200295, "pref_name": "2,2,6-TRICHLORO-7-OXABICYCLO[4.1.0]HEPTANE-1-CARBONITRILE", "inchikey": "VXCVLHHMGCTERU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6Cl3NO/c8-6(9)2-1-3-7(10)5(6,4-11)12-7/h1-3H2", "smiles": "N#CC12OC2(Cl)CCCC1(Cl)Cl"}, {"compound_id": 3244082, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-[(1,1-DIMETHYLETHYL)AMINO]ETHYLESTER, POLYMER WITH 2-METHYLPROPYL 2-METHYL-2-PROPENOATE", "inchikey": "JNFDPVLRTYKFTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO2.C8H14O2/c1-8(2)9(12)13-7-6-11-10(3,4)5;1-6(2)5-10-8(9)7(3)4/h11H,1,6-7H2,2-5H3;6H,3,5H2,1-2,4H3", "smiles": "CC(C)COC(=O)C(C)=C.CC(=C)C(=O)OCCNC(C)(C)C"}, {"compound_id": 3435055, "pref_name": "2-(2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)ETHYL ACETATE", "inchikey": "KHUYVTAWPFOXTP-SOFGYWHQSA-N", "inchi": "InChI=1S/C8H13N3O4/c1-7(12)15-5-4-10-3-2-9-8(10)6-11(13)14/h6,9H,2-5H2,1H3/b8-6+", "smiles": "CC(=O)OCCN1CCN/C/1=C\\[N+](=O)[O-]"}, {"compound_id": 3455668, "pref_name": "(S)-2-((E)-3,7-DIMETHYL-OCTA-2,6-DIENYLOXY)-4-METHYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "IBMXARHPDSIMSI-CMHQZCCFSA-N", "inchi": "InChI=1S/C13H24NO2PS/c1-11(2)6-5-7-12(3)8-9-15-17(18)14-13(4)10-16-17/h6,8,13H,5,7,9-10H2,1-4H3,(H,14,18)/b12-8+/t13-,17?/m0/s1", "smiles": "C[C@H]1COP(=S)(N1)OC\\C=C(/C)\\CCC=C(C)C"}, {"compound_id": 3222003, "pref_name": "4-PROPYLPHENYL 4-HEPTYLBENZOATE", "inchikey": "OUSRURSEKXEDCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30O2/c1-3-5-6-7-8-10-20-11-15-21(16-12-20)23(24)25-22-17-13-19(9-4-2)14-18-22/h11-18H,3-10H2,1-2H3", "smiles": "CCCCCCCc1ccc(cc1)C(=O)Oc1ccc(CCC)cc1"}, {"compound_id": 3196366, "pref_name": "TERT-BUTYL PHENYL CARBONATE", "inchikey": "UXWVQHXKKOGTSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-11(2,3)14-10(12)13-9-7-5-4-6-8-9/h4-8H,1-3H3", "smiles": "CC(C)(C)OC(=O)Oc1ccccc1"}, {"compound_id": 3433624, "pref_name": "(+/-)-TRANS-9-HYDROXY-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "BOVOETNCUSCZGE-VQVTYTSYSA-N", "inchi": "InChI=1S/C8H12O3/c9-6-3-1-2-5-4-11-8(10)7(5)6/h5-7,9H,1-4H2/t5-,6+,7+/m1/s1", "smiles": "O[C@H]1CCC[C@@H]2COC(=O)[C@H]12"}, {"compound_id": 3231112, "pref_name": "METHYL L-TRYPTOPHANATE", "inchikey": "KCUNTYMNJVXYKZ-JTQLQIEISA-N", "inchi": "InChI=1/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3", "smiles": "COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12"}, {"compound_id": 3222816, "pref_name": "ETHYL N-[1-OXO-5-(1H-PURIN-6-YLTHIO)PENTYL]GLYCINATE", "inchikey": "GOZRRIWDZQPGMN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19N5O3S/c1-2-22-11(21)7-15-10(20)5-3-4-6-23-14-12-13(17-8-16-12)18-9-19-14/h8-9H,2-7H2,1H3,(H,15,20)(H,16,17,18,19)", "smiles": "O=C(OCC)CNC(=O)CCCCSC=1NC=NC2=NC=NC21"}, {"compound_id": 3450669, "pref_name": "1-(N-(3-CHLOROPHENYL)ACETAMIDO)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "LBGQLNJXOGXXON-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O3/c1-3-19(26-20(25)22-13-16-8-5-4-6-9-16)14-23(15(2)24)18-11-7-10-17(21)12-18/h4-12,19H,3,13-14H2,1-2H3,(H,22,25)", "smiles": "CCC(CN(C(=O)C)c1cccc(Cl)c1)OC(=O)NCc2ccccc2"}, {"compound_id": 3427459, "pref_name": "2-(1-BENZYL-2-OXO-2-PHENYL-ETHYL)-5-BUTYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "LRWLVSQTBCYMQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H33N7O2/c1-2-3-18-32-38-42(31(23-25-12-6-4-7-13-25)33(43)28-14-8-5-9-15-28)35(44)41(32)24-26-19-21-27(22-20-26)29-16-10-11-17-30(29)34-36-39-40-37-34/h4-17,19-22,31H,2-3,18,23-24H2,1H3,(H,36,37,39,40)", "smiles": "CCCCC1=NN(C(Cc2ccccc2)C(=O)c3ccccc3)C(=O)N1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6"}, {"compound_id": 3259305, "pref_name": "C13-AE12S", "inchikey": "ISRDUHOCGAQXDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H76O16S/c1-2-3-4-5-6-7-8-9-10-11-12-13-41-14-15-42-16-17-43-18-19-44-20-21-45-22-23-46-24-25-47-26-27-48-28-29-49-30-31-50-32-33-51-34-35-52-36-37-53-54(38,39)40/h2-37H2,1H3,(H,38,39,40)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3213103, "pref_name": "2-ETHYLHEXYL ISOVALERATE", "inchikey": "IZWXVMVETJYLIH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O2/c1-5-7-8-12(6-2)10-15-13(14)9-11(3)4/h11-12H,5-10H2,1-4H3", "smiles": "O=C(OCC(CC)CCCC)CC(C)C"}, {"compound_id": 3434237, "pref_name": "2-(2,4-DIFLUOROPHENYL)-5-(ETHYLSULFONYL)-1,3,4-OXADIAZOLE", "inchikey": "ZDOXQFSWHUAPKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8F2N2O3S/c1-2-18(15,16)10-14-13-9(17-10)7-4-3-6(11)5-8(7)12/h3-5H,2H2,1H3", "smiles": "CCS(=O)(=O)c1oc(nn1)c2ccc(F)cc2F"}, {"compound_id": 3453465, "pref_name": "PENTYL 3-(2,4-DICHLOROPHENYL)ACRYLATE", "inchikey": "FMOQJXLYLLELBD-SOFGYWHQSA-N", "inchi": "InChI=1S/C14H16Cl2O2/c1-2-3-4-9-18-14(17)8-6-11-5-7-12(15)10-13(11)16/h5-8,10H,2-4,9H2,1H3/b8-6+", "smiles": "CCCCCOC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3459105, "pref_name": "2,3-BIS(2-PHENOXYETHYLTHIO)NAPHTHALENE-1,4-DIONE", "inchikey": "UNZDHEZOIKOZMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22O4S2/c27-23-21-13-7-8-14-22(21)24(28)26(32-18-16-30-20-11-5-2-6-12-20)25(23)31-17-15-29-19-9-3-1-4-10-19/h1-14H,15-18H2", "smiles": "O=C1C(=C(SCCOc2ccccc2)C(=O)c3ccccc13)SCCOc4ccccc4"}, {"compound_id": 3430122, "pref_name": "5-HEXYL-2-(PYRIDIN-4-YLOXY)PHENOL", "inchikey": "YVUSUCCKZBSLJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO2/c1-2-3-4-5-6-14-7-8-17(16(19)13-14)20-15-9-11-18-12-10-15/h7-13,19H,2-6H2,1H3", "smiles": "CCCCCCc1ccc(Oc2ccncc2)c(O)c1"}, {"compound_id": 3233170, "pref_name": "IOFETAMINE HCAL I-123", "inchikey": "ISEHJSHTIVKELA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3", "smiles": "[H+].[Cl-].CC(C)NC(C)Cc1ccc(I)cc1"}, {"compound_id": 3229643, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-[(2-HYDROXYETHYL)THIO]-", "inchikey": "XFOUJPUTCADLAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO4S/c17-14-11(22-6-5-18)7-10(19)12-13(14)16(21)9-4-2-1-3-8(9)15(12)20/h1-4,7,18-19H,5-6,17H2", "smiles": "Nc1c(SCCO)cc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3241516, "pref_name": "BROMOCYCLOBUTANE", "inchikey": "KXVUSQIDCZRUKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7Br/c5-4-2-1-3-4/h4H,1-3H2", "smiles": "BrC1CCC1"}, {"compound_id": 3199923, "pref_name": "GES15", "inchikey": "KVUPPACHFYWTQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O20S/c33-1-2-37-3-4-38-5-6-39-7-8-40-9-10-41-11-12-42-13-14-43-15-16-44-17-18-45-19-20-46-21-22-47-23-24-48-25-26-49-27-28-50-29-30-51-31-32-52-53(34,35)36/h33H,1-32H2,(H,34,35,36)", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O"}, {"compound_id": 3206168, "pref_name": "8-HYDROXYWARFARIN", "inchikey": "RCTGERXIFCOAHF-CQSZACIVSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21,23H,10H2,1H3/t14-/m1/s1", "smiles": "CC(=O)C[C@H](c1ccccc1)c1c(=O)c2cccc(c2oc1O)O"}, {"compound_id": 3228888, "pref_name": "BENZENETRIMETHANOL, AR-(2-PROPENYLOXY)-", "inchikey": "LCZGQAGYKBQHKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-2-3-16-12-10(7-14)4-9(6-13)5-11(12)8-15/h2,4-5,13-15H,1,3,6-8H2", "smiles": "OCc1cc(CO)c(OCC=C)c(CO)c1"}, {"compound_id": 3454080, "pref_name": "N-(2,5-DICHLOROPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "SIAAJWISIUUGJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2O/c1-2-14-13-6-12-9-5-7(10)3-4-8(9)11/h3-6H,2H2,1H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1cc(Cl)ccc1Cl"}, {"compound_id": 3201377, "pref_name": "BENZENEACETIC ACID, 4-HYDROXY-, METHYL ESTER", "inchikey": "XGDZEDRBLVIUMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3", "smiles": "COC(=O)CC1=CC=C(C=C1)O"}, {"compound_id": 3459002, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-((2R,3S)-2-MERCAPTO-3-METHYLPENTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "OGXZPPQKOPSYNJ-WUVXKSLISA-N", "inchi": "InChI=1S/C27H34N2O4S/c1-3-18(2)23(34)24(30)29-27(15-7-8-16-27)26(33)28-22(25(31)32)17-19-11-13-21(14-12-19)20-9-5-4-6-10-20/h4-6,9-14,18,22-23,34H,3,7-8,15-17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t18-,22?,23+/m0/s1", "smiles": "CC[C@H](C)[C@@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 3439078, "pref_name": "2-(4-AMINOBENZYL)ISOINDOLINE-1,3-DIONE", "inchikey": "FPSRUFWSIDRGBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(17)19/h1-8H,9,16H2", "smiles": "Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1"}, {"compound_id": 3242648, "pref_name": "BENZENESULFONIC ACID, 3-[(2,4-DIHYDROXYPHENYL)AZO]-4-HYDROXY-", "inchikey": "NOYGQBBPVKLDQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O6S/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16/h1-6,14,16-17H,(H,18,19,20)/b13-9+", "smiles": "OC1=CC(=O)C=C/C/1=NNc1c(O)ccc(c1)S(=O)(=O)O"}, {"compound_id": 3251706, "pref_name": "2-[2-(DIMETHYLAMMONIO)PROPYL]-1-OXO-2,2-DIPHENYLETHYL]AMMONIUM SULPHATE", "inchikey": "NARHAGIVSFTMIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O/c1-15(21(2)3)14-19(18(20)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H2,20,22)", "smiles": "CC(CC(C(N)=O)(c1ccccc1)c2ccccc2)N(C)C;CC(CC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C"}, {"compound_id": 3435887, "pref_name": "N,N'-(BUTANE-1,4-DIYL)BIS(4-METHYLBENZENESULFONAMIDE)", "inchikey": "VVPVPUGXHZXNRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O4S2/c1-15-5-9-17(10-6-15)25(21,22)19-13-3-4-14-20-26(23,24)18-11-7-16(2)8-12-18/h5-12,19-20H,3-4,13-14H2,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)NCCCCNS(=O)(=O)c2ccc(C)cc2"}, {"compound_id": 3193718, "pref_name": "DIMETHISTERON", "inchikey": "LVHOURKCKUYIGK-RGUJTQARSA-N", "inchi": "InChI=1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17-,18+,19-,21-,22-,23+/m0/s1", "smiles": "O.CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3203179, "pref_name": "2,4-DIENE-VPA", "inchikey": "UUILWXIBBZVJDU-ALCCZGGFSA-N", "inchi": "InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/b7-5-", "smiles": "C=C/C=C(/CCC)C(=O)O"}, {"compound_id": 3455602, "pref_name": "5-(3-BENZYLOXYPHENYL)-1-ETHYLIMIDAZOLE", "inchikey": "WKWGFDWONXCGLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O/c1-2-20-14-19-12-18(20)16-9-6-10-17(11-16)21-13-15-7-4-3-5-8-15/h3-12,14H,2,13H2,1H3", "smiles": "CCn1cncc1c2cccc(OCc3ccccc3)c2"}, {"compound_id": 3445723, "pref_name": "(S)-3-(3-ACETYLPHENYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-1-(4-METHOXYBENZYL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "YSHDFJPKJQWZKO-BKCLZSIZSA-N", "inchi": "InChI=1S/C28H32N2O8/c1-16(31)18-7-6-8-19(13-18)30-22(32)14-21(23-24(35-5)25-26(36-23)38-28(2,3)37-25)29(27(30)33)15-17-9-11-20(34-4)12-10-17/h6-13,21,23-26H,14-15H2,1-5H3/t21-,23+,24-,25+,26+/m0/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(C(=O)N3Cc4ccc(OC)cc4)c5cccc(c5)C(=O)C"}, {"compound_id": 3439170, "pref_name": "N-[2-(4-CHLORO-PHENYL)-5-(3-BROMO-BENZYLIDENE)-4-OXOTHIAZOLIDIN-3YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "MLGQLLNTNXPJIL-ITYLOYPMSA-N", "inchi": "InChI=1S/C29H20BrClN2O2S/c30-24-8-4-5-19(17-24)18-26-28(35)33(29(36-26)23-13-15-25(31)16-14-23)32-27(34)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-18,29H,(H,32,34)/b26-18-", "smiles": "Clc1ccc(cc1)C2S\\C(=C/c3cccc(Br)c3)\\C(=O)N2NC(=O)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3251695, "pref_name": "1H,1H,2H,2H-PERFLUORODECYLTRICHLOROSILANE", "inchikey": "VIFIHLXNOOCGLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl3F17Si/c11-31(12,13)2-1-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30/h1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl"}, {"compound_id": 3257796, "pref_name": "DIISOOCTYL 2,2'-[(DIOCTYLSTANNYLENE)BIS(THIO)]DIACETATE", "inchikey": "HLRRSFOQAFMOTJ-UHFFFAOYSA-L", "inchi": "InChI=1/2C10H20O2S.2C8H17.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2/rC36H72O4S2Sn/c1-7-9-11-13-15-23-29-43(30-24-16-14-12-10-8-2,41-31-35(37)39-27-21-17-19-25-33(3)4)42-32-36(38)40-28-22-18-20-26-34(5)6/h33-34H,7-32H2,1-6H3", "smiles": "O=C(OCCCCCC(C)C)CS[Sn](SCC(=O)OCCCCCC(C)C)(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3205368, "pref_name": "TRIBUTYLTIN FLUORIDE", "inchikey": "DFNPRTKVCGZMMC-UHFFFAOYSA-M", "inchi": "InChI=1/3C4H9.FH.Sn/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H;/q;;;;+1/p-1/rC12H27Sn.FH/c1-4-7-10-13(11-8-5-2)12-9-6-3;/h4-12H2,1-3H3;1H/q+1;/p-1", "smiles": "[F-].CCCC[Sn+](CCCC)CCCC"}, {"compound_id": 2127002, "pref_name": "IMRECOXIB", "inchikey": "AXMZZGKKZDJGAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3", "smiles": "CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O"}, {"compound_id": 3442972, "pref_name": "2-(5-(NAPHTHALEN-1-YLMETHYLENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "XSSADKPLSGFAEH-MDWZMJQESA-N", "inchi": "InChI=1S/C16H11NO4S/c18-14(19)9-17-15(20)13(22-16(17)21)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-8H,9H2,(H,18,19)/b13-8+", "smiles": "OC(=O)CN1C(=O)S\\C(=C\\c2cccc3ccccc23)\\C1=O"}, {"compound_id": 3239442, "pref_name": "2-NAPHTHYLUREA", "inchikey": "MRSYBIDUQWAWBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O/c12-11(14)13-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H3,12,13,14)", "smiles": "NC(=O)Nc1ccc2ccccc2c1"}, {"compound_id": 3212709, "pref_name": "1(3H)-ISOBENZOFURANONE, 3-(2-QUINOLINYLMETHYLENE)-", "inchikey": "CXPDELLOVTUCGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11NO2/c20-18-15-7-3-2-6-14(15)17(21-18)11-13-10-9-12-5-1-4-8-16(12)19-13/h1-11H/b17-11+", "smiles": "O=C1O/C(=C/c2nc3ccccc3cc2)/c2c1cccc2"}, {"compound_id": 3248437, "pref_name": "4-CHLOROBENZONITRILE", "inchikey": "GJNGXPDXRVXSEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H", "smiles": "Clc1ccc(cc1)C#N"}, {"compound_id": 3234798, "pref_name": "PROPYL-2-THIOUREA", "inchikey": "UHGKYJXJYJWDAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2S/c1-2-3-6-4(5)7/h2-3H2,1H3,(H3,5,6,7)", "smiles": "CCCNC(=S)N"}, {"compound_id": 3239042, "pref_name": "DISODIUM 2,2'-[(2,2'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(1-METHYL-2-TRIAZENE-3,1-DIYL)]BISETHANESULPHONATE", "inchikey": "RVHGYYPBLMGUJY-UHFFFAOYSA-L", "inchi": "InChI=1/C20H28N6O8S2.2Na/c1-25(9-11-35(27,28)29)23-21-15-5-7-17(19(13-15)33-3)18-8-6-16(14-20(18)34-4)22-24-26(2)10-12-36(30,31)32;;/h5-8,13-14H,9-12H2,1-4H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])CCN(N=NC=1C=CC(=C(OC)C1)C2=CC=C(N=NN(C)CCS(=O)(=O)[O-])C=C2OC)C"}, {"compound_id": 3229758, "pref_name": "(FORMYLMETHYL)TRIPHENYLPHOSPHONIUM CHLORIDE", "inchikey": "RVEJRPJGKXTQIF-UHFFFAOYSA-M", "inchi": "InChI=1/C20H18OP.ClH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-16H,17H2;1H/q+1;/p-1", "smiles": "[Cl-].O=CC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3226781, "pref_name": "TP_7186", "inchikey": "DMIGELKJQUNQFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O2/c19-17-8-4-7-16(18(17)20)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-12,19-20H", "smiles": "Oc1cccc(c1O)-c1ccc(cc1)-c1ccccc1"}, {"compound_id": 3228604, "pref_name": "1-BUTANOL", "inchikey": "LRHPLDYGYMQRHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3", "smiles": "CCCCO"}, {"compound_id": 3262420, "pref_name": "METHYL (Z,Z)-8,8-DIBUTYL-3,6,10-TRIOXO-2,7,9-TRIOXA-8-STANNATRIDECA-4,11-DIEN-13-OATE", "inchikey": "WNDWDJLPMLWBHW-UDVCPWNYSA-L", "inchi": "InChI=1/2C5H6O4.2C4H9.Sn/c2*1-9-5(8)3-2-4(6)7;2*1-3-4-2;/h2*2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC18H28O8Sn/c1-5-7-13-27(14-8-6-2,25-17(21)11-9-15(19)23-3)26-18(22)12-10-16(20)24-4/h9-12H,5-8,13-14H2,1-4H3", "smiles": "O=C(OC)C=CC(=O)O[Sn](OC(=O)C=CC(=O)OC)(CCCC)CCCC"}, {"compound_id": 3227981, "pref_name": "(E)-3-(3,4-DIHYDROXYPHENYL)-1-[4-(\u00df-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDROXYPHENYL]-2-PROPEN-1-ONE", "inchikey": "XGEYXJDOVMEJNG-HTFDPZBKSA-N", "inchi": "InChI=1/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2", "smiles": "O=C(C=CC1=CC=C(O)C(O)=C1)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2O"}, {"compound_id": 3455401, "pref_name": "2-CYCLOHEXYL-4-((DIETHYLAMINO)METHYL)-6-METHOXY-2H-PYRAN-3(6H)-ONE", "inchikey": "SNRPOHBTLTZPAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29NO3/c1-4-18(5-2)12-14-11-15(20-3)21-17(16(14)19)13-9-7-6-8-10-13/h11,13,15,17H,4-10,12H2,1-3H3", "smiles": "CCN(CC)CC1=CC(OC)OC(C2CCCCC2)C1=O"}, {"compound_id": 3231597, "pref_name": "2'-BROMOPROPIOPHENONE", "inchikey": "SFCCOHHWKRVDHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO/c1-2-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3", "smiles": "CCC(=O)c1c(Br)cccc1"}, {"compound_id": 3223188, "pref_name": "ETHYLIDENE 2-BUTENOATE", "inchikey": "APJRQJNSYFWQJD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O4/c1-3-5-9(11)13-7-8-14-10(12)6-4-2/h3-6H,7-8H2,1-2H3", "smiles": "O=C(OCCOC(=O)C=CC)C=CC"}, {"compound_id": 3236104, "pref_name": "2-(2,4,6-TRICHLOROPHENOXY)PROPIONIC ACID", "inchikey": "HNDLJIIQWDVRRI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7Cl3O3/c1-4(9(13)14)15-8-6(11)2-5(10)3-7(8)12/h2-4H,1H3,(H,13,14)", "smiles": "O=C(O)C(OC=1C(Cl)=CC(Cl)=CC1Cl)C"}, {"compound_id": 3250525, "pref_name": "5-ETHYL-4-(2-PHENOXYETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "STUGRPIYVZOYAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O2/c1-2-11-13-14-12(16)15(11)8-9-17-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)", "smiles": "CCc1n[nH]c(=O)n1CCOc1ccccc1"}, {"compound_id": 3193785, "pref_name": "MAGNESIUM LINOLEATE", "inchikey": "POGKENLOISLRIE-NBTZWHCOSA-N", "inchi": "InChI=1S/C18H32O2.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;+2/b7-6-,10-9-;", "smiles": "[Mg++].CCCCCC=C/CC=C/CCCCCCCC(O)=O"}, {"compound_id": 3254698, "pref_name": "ZINC BIS(BENZENESULPHINATE)", "inchikey": "UMGLWJIVIBWZCW-UHFFFAOYSA-L", "inchi": "InChI=1/2C6H6O2S.Zn/c2*7-9(8)6-4-2-1-3-5-6;/h2*1-5H,(H,7,8);/q;;+2/p-2", "smiles": "[Zn+2].[O-]S(=O)c1ccccc1.[O-]S(=O)c2ccccc2"}, {"compound_id": 3257618, "pref_name": "2,6-DICHLOROANILINE", "inchikey": "JDMFXJULNGEPOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2", "smiles": "Nc1c(Cl)cccc1Cl"}, {"compound_id": 3446675, "pref_name": "2-{2-[1-(4-FLUOROPHENYL)ETHYLIDENE]HYDRAZINO}-4-METHYLBENZO[D]THIAZOLE", "inchikey": "NCCMBMPEBGSANI-YBFXNURJSA-N", "inchi": "InChI=1S/C16H14FN3S/c1-10-4-3-5-14-15(10)18-16(21-14)20-19-11(2)12-6-8-13(17)9-7-12/h3-9H,1-2H3,(H,18,20)/b19-11+", "smiles": "C\\C(=N/Nc1nc2c(C)cccc2s1)\\c3ccc(F)cc3"}, {"compound_id": 3238926, "pref_name": "2,3,4-TRIMETHYLPHENOL", "inchikey": "XRUGBBIQLIVCSI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O/c1-6-4-5-9(10)8(3)7(6)2/h4-5,10H,1-3H3", "smiles": "OC1=CC=C(C(=C1C)C)C"}, {"compound_id": 3258250, "pref_name": "FENABUTENE", "inchikey": "SALPXBRLSNRTNE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O2/c1-4-9(2)11-5-7-12(8-6-11)14-10(3)13/h4-8H,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)C(=CC)C)C"}, {"compound_id": 3235885, "pref_name": "4-CHLORO-O-XYLENE", "inchikey": "HNQLMBJUMVLFCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Cl/c1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3", "smiles": "Cc1ccc(Cl)cc1C"}, {"compound_id": 3444783, "pref_name": "6-(4-CHLORO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)-2-(2-OXO-2-(PIPERIDIN-1-YL)ETHYL)PYRIDAZIN-3(2H)-ONE", "inchikey": "JISTUTCXQSSJLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN5O2/c1-11-16(17)12(2)22(18-11)13-6-7-14(23)21(19-13)10-15(24)20-8-4-3-5-9-20/h6-7H,3-5,8-10H2,1-2H3", "smiles": "Cc1nn(C2=NN(CC(=O)N3CCCCC3)C(=O)C=C2)c(C)c1Cl"}, {"compound_id": 3199215, "pref_name": "1H-NAPHTHO[2,3-C]PYRAN, 3,4,6,7,8,9-HEXAHYDRO-4,6,6,9,9-PENTAMETHYL-", "inchikey": "HIEQGQHLWHRFOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O/c1-12-10-19-11-13-8-15-16(9-14(12)13)18(4,5)7-6-17(15,2)3/h8-9,12H,6-7,10-11H2,1-5H3", "smiles": "CC1COCc2cc3c(cc12)C(C)(C)CCC3(C)C"}, {"compound_id": 3237317, "pref_name": "PYBOP", "inchikey": "VIAFLMPQBHAMLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N6OP/c1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23/h1-2,9-10H,3-8,11-16H2/q+1", "smiles": "F[P-](F)(F)(F)(F)F.C1CCN(C1)[P+](ON1N=NC2=CC=CC=C12)(N1CCCC1)N1CCCC1"}, {"compound_id": 3456198, "pref_name": "ISOPROPYL 4-(DIMETHYLCARBAMOYLOXY)BENZOATE", "inchikey": "OBSCCNNXBVWKEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO4/c1-9(2)17-12(15)10-5-7-11(8-6-10)18-13(16)14(3)4/h5-9H,1-4H3", "smiles": "CC(C)OC(=O)c1ccc(OC(=O)N(C)C)cc1"}, {"compound_id": 3257976, "pref_name": "P-BROMOCINNAMIC ACID", "inchikey": "CPDDDTNAMBSPRN-ZZXKWVIFSA-N", "inchi": "InChI=1/C9H7BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)", "smiles": "O=C(O)C=CC1=CC=C(Br)C=C1"}, {"compound_id": 3198083, "pref_name": "METHYL 4-METHOXYBENZOATE", "inchikey": "DDIZAANNODHTRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3", "smiles": "COC(=O)c1ccc(OC)cc1"}, {"compound_id": 3240094, "pref_name": "P,P',P''-[PHOSPHINYLIDYNETRIS[[5-TERT-BUTYL-2-METHYL-4,1-PHENYLENE]THIO]]TRIS[6-TERT-BUTYL-M-CRESOL]", "inchikey": "ZKJZBCSEEXHPKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C66H87O4PS3/c1-37-24-49(68)43(61(6,7)8)30-55(37)72-58-33-46(64(15,16)17)52(27-40(58)4)71(53-28-41(5)59(34-47(53)65(18,19)20)73-56-31-44(62(9,10)11)50(69)25-38(56)2)54-29-42(36-67)60(35-48(54)66(21,22)23)74-57-32-45(63(12,13)14)51(70)26-39(57)3/h24-35,67-70H,36H2,1-23H3", "smiles": "Cc1cc(O)c(cc1Sc2cc(c(cc2C)P(c3cc(C)c(Sc4cc(c(O)cc4C)C(C)(C)C)cc3C(C)(C)C)c5cc(CO)c(Sc6cc(c(O)cc6C)C(C)(C)C)cc5C(C)(C)C)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3428217, "pref_name": "5-IODOISATIN", "inchikey": "OEUGDMOJQQLVAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4INO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)", "smiles": "Ic1ccc2NC(=O)C(=O)c2c1"}, {"compound_id": 3258441, "pref_name": "PRENYL BUTYRATE", "inchikey": "SQIPCPAQCPMJFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-4-5-9(10)11-7-6-8(2)3/h6H,4-5,7H2,1-3H3", "smiles": "CCCC(=O)OCC=C(C)C"}, {"compound_id": 3430326, "pref_name": "GUGGULSTERONE", "inchikey": "WDXRGPWQVHZTQJ-OSJVMJFVSA-N", "inchi": "InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1", "smiles": "C\\C=C\\1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3460616, "pref_name": "N-METHYL-4-(4-(3-(3-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYLTHIO)PICOLINAMIDE", "inchikey": "QFPPJEHDKZNLEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17F3N4OS2/c1-25-19(29)18-12-17(9-10-26-18)31-16-7-5-14(6-8-16)27-20(30)28-15-4-2-3-13(11-15)21(22,23)24/h2-12H,1H3,(H,25,29)(H2,27,28,30)", "smiles": "CNC(=O)c1cc(Sc2ccc(NC(=S)Nc3cccc(c3)C(F)(F)F)cc2)ccn1"}, {"compound_id": 3217446, "pref_name": "1-PROPANESULFONIC ACID, 3-[[3-(DIMETHYLAMINO)PROPYL][(HEPTADECAFLUOROOCTYL)SULFONYL]AMINO]-", "inchikey": "UUBYZMXGONPVTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F17N2O5S2/c1-34(2)5-3-6-35(7-4-8-41(36,37)38)42(39,40)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h3-8H2,1-2H3,(H,36,37,38)", "smiles": "C(CCN([S](=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCN(C)C)[S](=O)(=O)O"}, {"compound_id": 3259040, "pref_name": "7,8,9,10,11,12,20,21,22,23,24,25-DODECAHYDRODIBENZO[I,T][1,4,7,12,15,18]HEXAAZACYCLODOCOSINE-5,13,18,26(6H,19H)-TETRONE", "inchikey": "IENBGFRUACWIIB-UHFFFAOYSA-N", "inchi": "InChI=1/C24H30N6O4/c31-21-17-5-1-2-6-18(17)22(32)28-14-10-26-12-16-30-24(34)20-8-4-3-7-19(20)23(33)29-15-11-25-9-13-27-21/h1-8,25-26H,9-16H2,(H,27,31)(H,28,32)(H,29,33)(H,30,34)", "smiles": "O=C1NCCNCCNC(=O)C=2C=CC=CC2C(=O)NCCNCCNC(=O)C=3C=CC=CC13"}, {"compound_id": 3451496, "pref_name": "TRANS-1,7-BIS(4-ETHOXY-3-METHOXYPHENYL)-4,4-DIETHYLHEPTA-1,6-DIENE-3,5-DIONE", "inchikey": "PQIKJWDFIRIXSH-JOBJLJCHSA-N", "inchi": "InChI=1S/C27H32O6/c1-7-32-21-13-9-19(17-23(21)30-5)11-15-25(28)27(3,4)26(29)16-12-20-10-14-22(33-8-2)24(18-20)31-6/h9-18H,7-8H2,1-6H3/b15-11+,16-12+", "smiles": "CCOc1ccc(\\C=C\\C(=O)C(C)(C)C(=O)\\C=C\\c2ccc(OCC)c(OC)c2)cc1OC"}, {"compound_id": 3227435, "pref_name": "BENZENESULFONIC ACID, 3-NITRO-, OXIRANYLMETHYL ESTER, (R)-", "inchikey": "AIHIHVZYAAMDPM-MRVPVSSYSA-N", "inchi": "InChI=1S/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m1/s1", "smiles": "[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1"}, {"compound_id": 3440885, "pref_name": "N-(2,6-DICHLOROPHENYL)-5-METHYL-7-(TRIFLUOROMETHYL)-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "IWIVAMOZIDHPGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2F3N5O2S/c1-6-19-9(13(16,17)18)5-10-20-12(21-23(6)10)26(24,25)22-11-7(14)3-2-4-8(11)15/h2-5,22H,1H3", "smiles": "Cc1nc(cc2nc(nn12)S(=O)(=O)Nc3c(Cl)cccc3Cl)C(F)(F)F"}, {"compound_id": 3240923, "pref_name": "5-ACETYL-3-CHLORO-10,11-DIHYDRO-5H-DIBENZ(B,F)AZEPINE", "inchikey": "NMZOSOMVILZBJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClNO/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7H2,1H3", "smiles": "CC(=O)N1c2c(CCc3c1cc(Cl)cc3)cccc2"}, {"compound_id": 3230470, "pref_name": "2-ETHYLHEXYL 4-AMINOBENZOATE", "inchikey": "ZJQXUTDROPGVLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12H,3-6,11,16H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)c1ccc(N)cc1"}, {"compound_id": 3439367, "pref_name": "(1-BENZOFURAN-2-YL-BUT-3-ENY)-NAPTHALEN-1-YL-AMINE", "inchikey": "ZZWSHZCZANYVML-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO/c1-2-8-20(22-15-17-10-4-6-14-21(17)24-22)23-19-13-7-11-16-9-3-5-12-18(16)19/h2-7,9-15,20,23H,1,8H2", "smiles": "C=CCC(Nc1cccc2ccccc12)c3oc4ccccc4c3"}, {"compound_id": 3438178, "pref_name": "20, RDS-2163", "inchikey": "LEPPLGGMAAQLEL-NDENLUEZSA-N", "inchi": "InChI=1S/C23H21NO6/c1-3-30-23(28)20(26)12-19(25)17-14-24(13-15-8-4-7-11-21(15)29-2)18-10-6-5-9-16(18)22(17)27/h4-12,14,26H,3,13H2,1-2H3/b20-12-", "smiles": "CCOC(=O)\\C(=C\\C(=O)C1=CN(Cc2ccccc2OC)c3ccccc3C1=O)\\O"}, {"compound_id": 3252806, "pref_name": "BOC-L-CYCLOHEXYLGLYCINE", "inchikey": "QSUXZIPXYDQFCX-JTQLQIEISA-N", "inchi": "InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1", "smiles": "CC(C)(C)OC(=O)NC(C1CCCCC1)C(=O)O"}, {"compound_id": 3213581, "pref_name": "P-XYLENOL BLUE", "inchikey": "MGUKYHHAGPFJMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28-23/h5-12,24-25H,1-4H3", "smiles": "Cc1cc(c(C)cc1O)C1(OS(=O)(=O)c2c1cccc2)c1c(C)cc(O)c(C)c1"}, {"compound_id": 2320072, "pref_name": "HALOFUGINONE", "inchikey": "LVASCWIMLIKXLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2", "smiles": "O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O"}, {"compound_id": 3217282, "pref_name": "32-(PERFLUORO-9-METHYLDECYL)-2,5,8,11,14,17,20,23,26,29-DECAOXODOTRIACONTAN-31-OL", "inchikey": "NFDIWGSYOGEYNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H45F23O11/c1-22(67)2-3-23(68)4-5-24(69)6-7-25(70)8-9-26(71)10-11-27(72)12-13-28(73)14-15-29(74)16-17-30(75)18-19-31(76)20-32(77)21-33(44,45)35(47,48)37(51,52)39(55,56)41(59,60)40(57,58)38(53,54)36(49,50)34(46,42(61,62)63)43(64,65)66/h32,77H,2-21H2,1H3", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(O)CC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)C"}, {"compound_id": 3215803, "pref_name": "METHYLDYMRON", "inchikey": "FMINYZXVCTYSNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O/c1-17(2,14-10-6-4-7-11-14)18-16(20)19(3)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,18,20)", "smiles": "O=C(N(c1ccccc1)C)NC(c2ccccc2)(C)C"}, {"compound_id": 3438246, "pref_name": "(E)-3-(2,3-DIMETHOXY-PHENYL)-1-(1H-PYRROL-2-YL)PROP-2-EN-1-ONE ", "inchikey": "YTLGERCAIYMHRH-CMDGGOBGSA-N", "inchi": "InChI=1S/C15H15NO3/c1-18-14-7-3-5-11(15(14)19-2)8-9-13(17)12-6-4-10-16-12/h3-10,16H,1-2H3/b9-8+", "smiles": "COc1cccc(\\C=C\\C(=O)c2ccc[nH]2)c1OC"}, {"compound_id": 3438740, "pref_name": "8-(3-(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)PROPYLAMINO)-1,3-DIMETHYL-7-(3-PHENYLPROPYL)-1H-PURINE-2,6(3H,7H)-DIONE", "inchikey": "YSWASXUZOGRATH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H36ClN7O2/c1-33-26-25(27(38)34(2)29(33)39)37(16-7-11-22-9-4-3-5-10-22)28(32-26)31-14-8-15-35-17-19-36(20-18-35)24-13-6-12-23(30)21-24/h3-6,9-10,12-13,21H,7-8,11,14-20H2,1-2H3,(H,31,32)", "smiles": "CN1C(=O)N(C)c2nc(NCCCN3CCN(CC3)c4cccc(Cl)c4)n(CCCc5ccccc5)c2C1=O"}, {"compound_id": 3249250, "pref_name": "N-BENZYLMALEIMIDE", "inchikey": "MKRBAPNEJMFMHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO2/c13-10-6-7-11(14)12(10)8-9-4-2-1-3-5-9/h1-7H,8H2", "smiles": "O=C1C=CC(=O)N1Cc1ccccc1"}, {"compound_id": 3459086, "pref_name": "POLYPRENOL", "inchikey": "IWMNBOKNRQAOBS-HRJKFMCISA-N", "inchi": "InChI=1S/C19H32O2/c1-17(10-6-4-5-7-15-20)11-8-12-18(2)13-9-14-19(3)16-21/h5,7,10,12,14,20-21H,4,6,8-9,11,13,15-16H2,1-3H3/b7-5+,17-10-,18-12-,19-14+", "smiles": "C\\C(=C\\CC\\C=C\\CO)\\CC\\C=C(\\C)/CC\\C=C(/C)\\CO"}, {"compound_id": 3455444, "pref_name": "N-TERT-BUTYL-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "BBNIVSKVCKBOLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17F3N2O3/c1-7-9(12(13,14)15)16-20-10(7)19-6-8(18)17(5)11(2,3)4/h6H2,1-5H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3260553, "pref_name": "ETHYL 4-CYANOBENZOATE", "inchikey": "JLSSWDFCYXSLQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(cc1)C#N"}, {"compound_id": 3460245, "pref_name": "4-(1-(2,4-DICHLOROBENZYL)-4,6-DIMETHOXY-1H-INDOL-3-YL)-2-HYDROXY-4-OXOBUT-2-ENOIC ACID", "inchikey": "LMNBQCLBDCTZSD-LSCVHKIXSA-N", "inchi": "InChI=1S/C21H17Cl2NO6/c1-29-13-6-16-20(19(7-13)30-2)14(17(25)8-18(26)21(27)28)10-24(16)9-11-3-4-12(22)5-15(11)23/h3-8,10,26H,9H2,1-2H3,(H,27,28)/b18-8-", "smiles": "COc1cc(OC)c2c(cn(Cc3ccc(Cl)cc3Cl)c2c1)C(=O)\\C=C(/O)\\C(=O)O"}, {"compound_id": 3427026, "pref_name": "2-AMINO-N-PHENYLBENZAMIDE ", "inchikey": "FDPVTENMNDHFNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,14H2,(H,15,16)", "smiles": "Nc1ccccc1C(=O)Nc2ccccc2"}, {"compound_id": 3430784, "pref_name": "7-(4-(2-((2-METHOXYETHYL)(METHYL)AMINO)ETHYL)PHENYL)-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "FAMYHPWZEGLNRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29N5O2/c1-29(13-14-31-2)12-11-18-7-9-20(10-8-18)30-16-22(19-5-4-6-21(15-19)32-3)23-24(26)27-17-28-25(23)30/h4-10,15-17H,11-14H2,1-3H3,(H2,26,27,28)", "smiles": "COCCN(C)CCc1ccc(cc1)n2cc(c3cccc(OC)c3)c4c(N)ncnc24"}, {"compound_id": 3199355, "pref_name": "METHANEDIOL", "inchikey": "CKFGINPQOCXMAZ-UHFFFAOYSA-N", "inchi": "InChI=1/CH4O2/c2-1-3/h2-3H,1H2", "smiles": "OCO"}, {"compound_id": 3440282, "pref_name": "[2-(4,6-DIMETHYL-PYRIMIDIN-2-YLSULFANYLMETHYL)PHENYL]METHOXYIMINOACETIC ACID METHYL ESTER", "inchikey": "ZLVWFPFTMUPBQV-HMMYKYKNSA-N", "inchi": "InChI=1S/C17H19N3O3S/c1-11-9-12(2)19-17(18-11)24-10-13-7-5-6-8-14(13)15(20-23-4)16(21)22-3/h5-9H,10H2,1-4H3/b20-15+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CSc2nc(C)cc(C)n2"}, {"compound_id": 3429421, "pref_name": "E-N-BENZOXAZOL-2-YL-N'-[1-ISOQUINOLIN-3-YL-ETHYLIDENE]-HYDRAZINE ", "inchikey": "CQYWNLWTQUEJRG-CIAFOILYSA-N", "inchi": "InChI=1S/C18H14N4O/c1-12(16-10-13-6-2-3-7-14(13)11-19-16)21-22-18-20-15-8-4-5-9-17(15)23-18/h2-11H,1H3,(H,20,22)/b21-12+", "smiles": "C\\C(=N/Nc1oc2ccccc2n1)\\c3cc4ccccc4cn3"}, {"compound_id": 2124710, "pref_name": "MUPIROCIN", "inchikey": "MINDHVHHQZYEEK-HBBNESRFSA-N", "inchi": "InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1", "smiles": "C/C(=C\\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O"}, {"compound_id": 3446084, "pref_name": "1-ETHYL-6-FLUORO-3-(5-(4-(PHENYLAMINO)PHENYL)-1,3,4-OXADIAZOL-2-YL)-7-(PIPERAZIN-1-YL)QUINOLIN-4(1H)-ONE", "inchikey": "UIBMXAVVTPUAIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27FN6O2/c1-2-35-18-23(27(37)22-16-24(30)26(17-25(22)35)36-14-12-31-13-15-36)29-34-33-28(38-29)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h3-11,16-18,31-32H,2,12-15H2,1H3", "smiles": "CCN1C=C(C(=O)c2cc(F)c(cc12)N3CCNCC3)c4oc(nn4)c5ccc(Nc6ccccc6)cc5"}, {"compound_id": 3198788, "pref_name": "3-HYDROXYIBUPROFEN", "inchikey": "HFAIHLSDLUYLQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)", "smiles": "CC(CO)Cc1ccc(cc1)C(C)C(O)=O"}, {"compound_id": 3255632, "pref_name": "2-AMINO-2'-(O-FLUOROBENZOYL)-4'-NITROACETANILIDE HYDROCHLORIDE", "inchikey": "CVVDHEZLNJBKOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12FN3O4/c16-12-4-2-1-3-10(12)15(21)11-7-9(19(22)23)5-6-13(11)18-14(20)8-17/h1-7H,8,17H2,(H,18,20)", "smiles": "[Cl-].NCC(=O)Nc1c(cc(cc1)[N+](=O)[O-])C(=O)c1ccccc1F.[H+]"}, {"compound_id": 3427719, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(2-METHYLBENZYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "XUKGEBBKQLLORM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29N7O/c1-3-4-13-26-31-35(19-23-10-6-5-9-20(23)2)28(36)34(26)18-21-14-16-22(17-15-21)24-11-7-8-12-25(24)27-29-32-33-30-27/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,29,30,32,33)", "smiles": "CCCCC1=NN(Cc2ccccc2C)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3210007, "pref_name": "4-[(2-ISOCYANATOCYCLOHEXYL)METHYL]-O-TOLYL ISOCYANATE", "inchikey": "YXGBOYICWSIVCG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18N2O2/c1-12-8-13(6-7-15(12)17-10-19)9-14-4-2-3-5-16(14)18-11-20/h6-8,14,16H,2-5,9H2,1H3", "smiles": "O=C=NC1=CC=C(C=C1C)CC2CCCCC2N=C=O"}, {"compound_id": 2125611, "pref_name": "VORTIOXETINE HYDROBROMIDE", "inchikey": "VNGRUFUIHGGOOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2S.BrH/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;/h3-8,13,19H,9-12H2,1-2H3;1H", "smiles": "Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1"}, {"compound_id": 3237636, "pref_name": "2-CHLORO-5-(4-CHLOROPHENOXY)-4-DIMETHYLAMINOBENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "PHPOJEIZIWDLPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12Cl2N3O/c1-19(2)13-7-11(16)12(18-17)8-14(13)20-10-5-3-9(15)4-6-10/h3-8H,1-2H3/q+1", "smiles": "F[B-](F)(F)F.CN(C)c1c(Oc2ccc(Cl)cc2)cc([N+]#N)c(Cl)c1"}, {"compound_id": 3221261, "pref_name": "2,3-DIMETHOXYPHENOL", "inchikey": "QSZCGGBDNYTQHH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O3/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5,9H,1-2H3", "smiles": "OC1=CC=CC(OC)=C1OC"}, {"compound_id": 3452429, "pref_name": "4-(4-OXO-3-(THIAZOL-2-YL)-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL-4-METHYLBENZENESULFONATE", "inchikey": "DOVGZVYOTAWVIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17N3O4S2/c1-16-6-12-19(13-7-16)33(29,30)31-18-10-8-17(9-11-18)22-26-21-5-3-2-4-20(21)23(28)27(22)24-25-14-15-32-24/h2-15H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)C3=Nc4ccccc4C(=O)N3c5nccs5"}, {"compound_id": 3237385, "pref_name": "2-ETHYLHEXYL 7-OXABICYCLO[4.1.0]HEPTANE-3-CARBOXYLATE", "inchikey": "ABAMRJVWDHJBTI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O3/c1-3-5-6-11(4-2)10-17-15(16)12-7-8-13-14(9-12)18-13/h11-14H,3-10H2,1-2H3", "smiles": "O=C(OCC(CC)CCCC)C1CCC2OC2C1"}, {"compound_id": 3205428, "pref_name": "PROPANENITRILE, 3-[(2-HYDROXYETHYL)[4-[[6-(METHYLSULFONYL)-2-BENZOTHIAZOLYL]AZO]PHENYL]AMINO]-", "inchikey": "ZDFGMUPYJLPKGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N5O3S2/c1-29(26,27)16-7-8-17-18(13-16)28-19(21-17)23-22-14-3-5-15(6-4-14)24(11-12-25)10-2-9-20/h3-8,13,25H,2,10-12H2,1H3/b23-22+", "smiles": "CS(=O)(=O)c1ccc2nc(sc2c1)N=Nc1ccc(cc1)N(CCO)CCC#N"}, {"compound_id": 3243783, "pref_name": "2-[[1-AMINO-7-[[5-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHOPHENYL]AZO]-8-HYDROXY-3,6-DISULPHO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONIC ACID", "inchikey": "CKQUBMVSCOEBSM-UHFFFAOYSA-N", "inchi": "InChI=1/C29H19Cl2N9O16S5/c30-27-34-28(31)36-29(35-27)33-12-4-7-18(58(45,46)47)16(10-12)38-40-24-20(60(51,52)53)9-11-8-19(59(48,49)50)23(22(32)21(11)25(24)41)39-37-15-6-5-13-14(26(15)61(54,55)56)2-1-3-17(13)57(42,43)44/h1-10,41H,32H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,33,34,35,36)", "smiles": "O=S(=O)(O)C1=CC=C(C=C1N=NC2=C(O)C=3C(C=C2S(=O)(=O)O)=CC(=C(N=NC4=CC=C5C(C=CC=C5S(=O)(=O)O)=C4S(=O)(=O)O)C3N)S(=O)(=O)O)NC=6N=C(Cl)N=C(Cl)N6"}, {"compound_id": 3459817, "pref_name": "3-(2,5-DIMETHOXYPHENYL)-1-(4-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "JIVZBSUPKMWGOY-WEVVVXLNSA-N", "inchi": "InChI=1S/C17H15NO5/c1-22-15-8-10-17(23-2)13(11-15)5-9-16(19)12-3-6-14(7-4-12)18(20)21/h3-11H,1-2H3/b9-5+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2ccc(cc2)[N+](=O)[O-])c1"}, {"compound_id": 3236465, "pref_name": "ACETAMIDE, N-[3-(DIETHYLAMINO)PHENYL]-", "inchikey": "FPUKYOSOAAPHTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15/h6-9H,4-5H2,1-3H3,(H,13,15)", "smiles": "CCN(CC)c1cc(NC(=O)C)ccc1"}, {"compound_id": 3252190, "pref_name": "1,3-BUTADIYNE", "inchikey": "LLCSWKVOHICRDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2/c1-3-4-2/h1-2H", "smiles": "C#CC#C"}, {"compound_id": 3207447, "pref_name": "LITHOCHOLIC ACID", "inchikey": "SMEROWZSTRWXGI-HVATVPOCSA-N", "inchi": "InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3212694, "pref_name": "3-[[4-[(2-CHLORO-4,6-DINITROPHENYL)AZO]NAPHTHYL]AMINO]PROPANE-1,2-DIOL", "inchikey": "XDBOSNLBUUIWCY-UHFFFAOYSA-N", "inchi": "InChI=1/C19H16ClN5O6/c20-15-7-11(24(28)29)8-18(25(30)31)19(15)23-22-17-6-5-16(21-9-12(27)10-26)13-3-1-2-4-14(13)17/h1-8,12,21,26-27H,9-10H2", "smiles": "O=[N+]([O-])C1=CC(Cl)=C(N=NC2=CC=C(NCC(O)CO)C=3C=CC=CC23)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3459833, "pref_name": "(2R,5R,8R,11R,14R,17R,20R)-20,24-DIAMINO-17-(4-AMINOBUTYL)-5,8-DIBENZYL-14-ISOBUTYL-11-ISOPROPYL-2-METHYL-4,7,10,13,16,19-HEXAOXO-3,6,9,12,15,18-HEXAAZATETRACOSAN-1-OIC ACID", "inchikey": "JMTJNHOQYCVQSV-IJLQJTNDSA-N", "inchi": "InChI=1S/C44H69N9O8/c1-27(2)24-34(50-39(55)33(21-13-15-23-46)49-38(54)32(47)20-12-14-22-45)42(58)53-37(28(3)4)43(59)52-36(26-31-18-10-7-11-19-31)41(57)51-35(25-30-16-8-6-9-17-30)40(56)48-29(5)44(60)61/h6-11,16-19,27-29,32-37H,12-15,20-26,45-47H2,1-5H3,(H,48,56)(H,49,54)(H,50,55)(H,51,57)(H,52,59)(H,53,58)(H,60,61)/t29-,32-,33-,34-,35-,36-,37-/m1/s1", "smiles": "CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)O"}, {"compound_id": 3250143, "pref_name": "1-CYCLOHEXENE-1-ACETONITRILE", "inchikey": "OYEXEQFKIPJKJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-6H2", "smiles": "N#CCC1=CCCCC1"}, {"compound_id": 2321268, "pref_name": "BUTANE", "inchikey": "IJDNQMDRQITEOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3", "smiles": "CCCC"}, {"compound_id": 3253022, "pref_name": "DIFUNCTIONAL \u0391-HYDROXY KETONE", "inchikey": "LYGZOGDWCOYSGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22O5/c1-19(2,23)17(21)13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)18(22)20(3,4)24/h5-12,23-24H,1-4H3", "smiles": "CC(C)(O)C(=O)C1=CC=C(OC2=CC=C(C=C2)C(=O)C(C)(C)O)C=C1"}, {"compound_id": 2321354, "pref_name": "CYCLOHEXANE", "inchikey": "XDTMQSROBMDMFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2", "smiles": "C1CCCCC1"}, {"compound_id": 3206925, "pref_name": "4-METHOXYBENZYL-2-METHYLPROPIONATE", "inchikey": "NYDAEBWSGUNHIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-12(2,11(13)14)8-9-4-6-10(15-3)7-5-9/h4-7H,8H2,1-3H3,(H,13,14)", "smiles": "COc1ccc(CC(C)(C)C([O-])=O)cc1"}, {"compound_id": 3443082, "pref_name": "1-(4-(QUINAZOLIN-4-YLAMINO)PHENYLSULFONYL)GUANIDINE", "inchikey": "ICMXVMOEJQUBIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N6O2S/c16-15(17)21-24(22,23)11-7-5-10(6-8-11)20-14-12-3-1-2-4-13(12)18-9-19-14/h1-9H,(H4,16,17,21)(H,18,19,20)", "smiles": "NC(=N)NS(=O)(=O)c1ccc(Nc2ncnc3ccccc23)cc1"}, {"compound_id": 3459518, "pref_name": "4-[(PYRIDINE-3-YLMETHYLIMINO)-METHYL]-PHENYL HEXADECANOATE", "inchikey": "BQOOJVNXGICSKR-UQRQXUALSA-N", "inchi": "InChI=1S/C29H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-29(32)33-28-20-18-26(19-21-28)23-31-25-27-16-15-22-30-24-27/h15-16,18-24H,2-14,17,25H2,1H3/b31-23+", "smiles": "CCCCCCCCCCCCCCCC(=O)Oc1ccc(\\C=N\\Cc2cccnc2)cc1"}, {"compound_id": 3440612, "pref_name": 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"COc1ccc(\\C=C/c2ccc(OC(=O)C)cc2)cc1OC(=O)C"}, {"compound_id": 3447236, "pref_name": "(+/-)-1,3-BIS(METHOXYCARBONY)L-1-METHYL-2-NITRO-3-(TETRAHYDRO-3-FURYLMETHYL)GUANIDINE", "inchikey": "SZCUTRIOOGBVFK-FMIVXFBMSA-N", "inchi": "InChI=1S/C11H18N4O7/c1-13(10(16)20-2)9(12-15(18)19)14(11(17)21-3)6-8-4-5-22-7-8/h8H,4-7H2,1-3H3/b12-9+", "smiles": "COC(=O)N(C)\\C(=N/[N+](=O)[O-])\\N(CC1CCOC1)C(=O)OC"}, {"compound_id": 3241904, "pref_name": "4-[(2-CHLOROPHENYL)[4-(ETHYLIMINO)-3-METHYLCYCLOHEXA-2,5-DIEN-1-YLIDENE]METHYL]-N-ETHYL-O-TOLUIDINE MONOHYDROCHLORIDE", "inchikey": "MDOWYKFAQVNQJR-UHFFFAOYSA-N", "inchi": "InChI=1/C25H27ClN2.ClH/c1-5-27-23-13-11-19(15-17(23)3)25(21-9-7-8-10-22(21)26)20-12-14-24(28-6-2)18(4)16-20;/h7-16,27H,5-6H2,1-4H3;1H", "smiles": "Cl.ClC=1C=CC=CC1C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(NCC)C(=C3)C"}, {"compound_id": 3446096, "pref_name": "3,6-DIMETHYL-9-(2-CHLORO-5-TRIFLUOROMETHYLPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "GPMUMGQHBULDAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClF3NO2/c1-10-5-15-20(17(28)7-10)19(21-16(27-15)6-11(2)8-18(21)29)13-9-12(22(24,25)26)3-4-14(13)23/h3-4,9-11,19,27H,5-8H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4cc(ccc4Cl)C(F)(F)F)C(=O)CC(C)C3"}, {"compound_id": 3262449, "pref_name": "CYCLODODECANAMINE", "inchikey": "HBGGBCVEFUPUNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25N/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11,13H2", "smiles": "NC1CCCCCCCCCCC1"}, {"compound_id": 3233481, "pref_name": "(1R,2S)-2,6-DIMETHYL-2,3-DIHYDRO-1H-INDEN-1-AMINE", "inchikey": "NMRCYNVWDPJOAC-GZMMTYOYSA-N", "inchi": "InChI=1S/C11H15N/c1-7-3-4-9-6-8(2)11(12)10(9)5-7/h3-5,8,11H,6,12H2,1-2H3/t8-,11+/m0/s1", "smiles": "C[C@H]1Cc2ccc(C)cc2[C@@H]1N"}, {"compound_id": 3217318, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDIN-2-YL)AMINO]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "YZOJGZCDCRPMLU-ZBCYVVTKSA-N", "inchi": "InChI=1S/C19H20N4O7/c1-23-11-7-10(9-5-3-2-4-6-9)8-20-16(11)21-19(23)22-30-18-14(26)12(24)13(25)15(29-18)17(27)28/h2-8,12-15,18,24-26H,1H3,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,18?/m0/s1", "smiles": "Cn1c2cc(cnc2nc1NOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccccc1"}, {"compound_id": 3430574, "pref_name": "3-(5-P-TOLYL-[1,3,4]THIADIAZOL-2-YL)-2-(2-P-TOLYL-VINYL)-3H-QUINAZOLIN-4-ONE ", "inchikey": "YVTLWOKUXBYEKB-DTQAZKPQSA-N", "inchi": "InChI=1S/C26H20N4OS/c1-17-7-11-19(12-8-17)13-16-23-27-22-6-4-3-5-21(22)25(31)30(23)26-29-28-24(32-26)20-14-9-18(2)10-15-20/h3-16H,1-2H3/b16-13+", "smiles": "Cc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4nnc(s4)c5ccc(C)cc5)cc1"}, {"compound_id": 2124930, "pref_name": "PENICILLIN V", "inchikey": "BPLBGHOLXOTWMN-MBNYWOFBSA-N", "inchi": "InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1", "smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O"}, {"compound_id": 3438344, "pref_name": "3-(5-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL)ANILINE", "inchikey": "DUWIDPNLHMFJKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H27N5/c1-22-30(31(23-12-5-2-6-13-23)36(33-22)27-18-9-4-10-19-27)29-21-28(24-14-11-15-25(32)20-24)34-35(29)26-16-7-3-8-17-26/h2-20,29H,21,32H2,1H3", "smiles": "Cc1nn(c2ccccc2)c(c3ccccc3)c1C4CC(=NN4c5ccccc5)c6cccc(N)c6"}, {"compound_id": 3202833, "pref_name": "(2-NITROPHENOXY)ACETIC ACID", "inchikey": "TYHHDWAHJRRYCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)COc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3447676, "pref_name": "3-(3,5-DICHLOROPHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "LERQWNDYLIOWRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO3/c1-6(2)10-11(16)15(12(17)18-10)9-4-7(13)3-8(14)5-9/h3-5H,1-2H3", "smiles": "CC(=C1OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C"}, {"compound_id": 3430182, "pref_name": "2-(2-(4-ETHOXYPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "XFVQFLQXRDNQDZ-XTQSDGFTSA-N", "inchi": "InChI=1S/C21H23N3O3S/c1-4-27-19-11-7-16(8-12-19)23-21-24(2)17(14-28-21)13-20(25)22-15-5-9-18(26-3)10-6-15/h5-12,14H,4,13H2,1-3H3,(H,22,25)/b23-21+", "smiles": "CCOc1ccc(cc1)\\N=C/2\\SC=C(CC(=O)Nc3ccc(OC)cc3)N2C"}, {"compound_id": 3237107, "pref_name": "1H-PYRAZOLE-3-CARBOXYLIC ACID, 5-HYDROXY-4-[[5-[[4-[5-HYDROXY-3-METHYL-4-[[2-SULFO-5-[(2,5,6-TRICHLORO-4-PYRIMIDINYL)AMINO]PHENYL]AZO]-1H-PYRAZOL-1-YL]BENZOYL]AMINO]-2-SULFOPHENYL]AZO]-1-(4-SULFOPHENYL)-, TETRASODIUM SALT", "inchikey": "WCXQZZXTQJGZCA-UHFFFAOYSA-J", "inchi": "InChI=1/C37H25Cl3N12O14S3.4Na/c1-16-28(47-45-23-14-18(4-12-25(23)68(61,62)63)41-32-27(38)31(39)43-37(40)44-32)34(54)51(49-16)20-6-2-17(3-7-20)33(53)42-19-5-13-26(69(64,65)66)24(15-19)46-48-29-30(36(56)57)50-52(35(29)55)21-8-10-22(11-9-21)67(58,59)60;;;;/h2-15,54-55H,1H3,(H,42,53)(H,56,57)(H,41,43,44)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=NN(C(O)=C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC(=O)C3=CC=C(C=C3)N4N=C(C(N=NC5=CC(=CC=C5S(=O)(=O)[O-])NC=6N=C(Cl)N=C(Cl)C6Cl)=C4O)C)C7=CC=C(C=C7)S(=O)(=O)[O-]"}, {"compound_id": 3245585, "pref_name": "3-HYDROXY-4-NITROBENZALDEHYDE", "inchikey": "AUBBVPIQUDFRQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H", "smiles": "Oc1c(ccc(C=O)c1)[N+](=O)[O-]"}, {"compound_id": 3236923, "pref_name": "2'-CHLORO-4'-FLUOROACETANILIDE", "inchikey": "ALPHMTFVUKDBGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClFNO/c1-5(12)11-6-2-3-8(10)7(9)4-6/h2-4H,1H3,(H,11,12)", "smiles": "CC(=O)Nc1ccc(F)c(Cl)c1"}, {"compound_id": 3447013, "pref_name": "N-(4-PHENOXYPHENYL)-2-PYRIDINECARBOXAMIDE", "inchikey": "XFPCYFKZKFLIGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O2/c21-18(17-8-4-5-13-19-17)20-14-9-11-16(12-10-14)22-15-6-2-1-3-7-15/h1-13H,(H,20,21)", "smiles": "O=C(Nc1ccc(Oc2ccccc2)cc1)c3ccccn3"}, {"compound_id": 3200525, "pref_name": "3-(METHYLTHIO)BUTAN-2-ONE OXIME", "inchikey": "WDQAHRJGGIAFLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11NOS/c1-4(6-7)5(2)8-3/h5,7H,1-3H3", "smiles": "ON=C(C)C(SC)C"}, {"compound_id": 3212044, "pref_name": "3-FORMYL-1-(3-SULPHONATOPROPYL)PYRIDINIUM", "inchikey": "SOPYNQPQCZIJCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO4S/c11-8-9-3-1-4-10(7-9)5-2-6-15(12,13)14/h1,3-4,7-8H,2,5-6H2", "smiles": "O=CC1=CC=C[N+](=C1)CCCS(=O)(=O)[O-]"}, {"compound_id": 3205500, "pref_name": "1H-1,4-DIAZEPINE, HEXAHYDRO-", "inchikey": "FQUYSHZXSKYCSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2", "smiles": "C1CNCCNC1"}, {"compound_id": 3437852, "pref_name": "1-(4-BROMOPHENYL)-4-(MORPHOLIN-1-YL)PHTHALAZINE", "inchikey": "MIVTWTMTKJHXCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16BrN3O/c19-14-7-5-13(6-8-14)17-15-3-1-2-4-16(15)18(21-20-17)22-9-11-23-12-10-22/h1-8H,9-12H2", "smiles": "Brc1ccc(cc1)c2nnc(N3CCOCC3)c4ccccc24"}, {"compound_id": 3260946, "pref_name": "5-DODECYLPYRIMIDINE-2,4,6-TRIAMINE", "inchikey": "PEPWLMWLJXTXFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(17)20-16(19)21-15(13)18/h2-12H2,1H3,(H6,17,18,19,20,21)", "smiles": "CCCCCCCCCCCCc1c(N)nc(N)nc1N"}, {"compound_id": 3261443, "pref_name": "2-[3-[5,6-DICHLORO-1-ETHYL-1,3-DIHYDRO-3-[2-(MESYLAMINO)-2-OXOETHYL]-2H-BENZIMIDAZOL-2-YLIDENE]PROP-1-ENYL]-3-ETHYL-5,6-DIMETHYLBENZOXAZOLIUM--ATE", "inchikey": "HLGNZINTQLBFME-UHFFFAOYSA-O", "inchi": "InChI=1S/C26H28Cl2N4O4S/c1-6-30-20-13-18(27)19(28)14-21(20)32(15-24(33)29-37(5,34)35)25(30)9-8-10-26-31(7-2)22-11-16(3)17(4)12-23(22)36-26/h8-14H,6-7,15H2,1-5H3/p+1", "smiles": "CCN1C(=CC=Cc2oc3cc(C)c(C)cc3[n+]2CC)N(CC(=O)[N-][S](C)(=O)=O)c4cc(Cl)c(Cl)cc14"}, {"compound_id": 3249524, "pref_name": "5-(2-FURYL)-1,3,4-OXADIAZOLE-2-THIOL", "inchikey": "UUBKWODOINKONV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O2S/c11-6-8-7-5(10-6)4-2-1-3-9-4/h1-3H,(H,8,11)", "smiles": "C1=COC(=C1)C2=NNC(=S)O2"}, {"compound_id": 3262017, "pref_name": "(E)-4-[(BENZYLOXY)METHYL]-2-(BROMOMETHYL)-1,3-DIOXOLANE", "inchikey": "XRDOVVFGDQXDTR-VXGBXAGGSA-N", "inchi": "InChI=1S/C12H15BrO3/c13-6-12-15-9-11(16-12)8-14-7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m1/s1", "smiles": "BrC[C@@H]1OC[C@@H](COCc2ccccc2)O1"}, {"compound_id": 3210232, "pref_name": "10-HYDROXY-CLOMIPRAMINE", "inchikey": "OVNBDHJPQNLBSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN2O/c1-21(2)10-5-11-22-17-7-4-3-6-16(17)19(23)12-14-8-9-15(20)13-18(14)22/h3-4,6-9,13,19,23H,5,10-12H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2C(Cc2ccc(cc12)Cl)O"}, {"compound_id": 3244034, "pref_name": "4-METHYL-1-OXASPIRO[5.5]UNDECENE", "inchikey": "WJHAXQNOQJKTQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-10-5-8-12-11(9-10)6-3-2-4-7-11/h5,8,10H,2-4,6-7,9H2,1H3", "smiles": "CC1CC2(CCCCC2)OC=C1"}, {"compound_id": 3229363, "pref_name": "Z-TETRACHLORVINPHOS", "inchikey": "UBCKGWBNUIFUST-YHYXMXQVSA-N", "inchi": "InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-", "smiles": "COP(=O)(OC)OC(=C/Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1"}, {"compound_id": 3228078, "pref_name": "N2,N2-DIMETHYL-N6-PALMITOYL-DL-LYSINE", "inchikey": "CEHMUNRRTVABKG-QFIPXVFZSA-N", "inchi": "InChI=1/C24H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)25-21-18-17-19-22(24(28)29)26(2)3/h22H,4-21H2,1-3H3,(H,25,27)(H,28,29)", "smiles": "O=C(NCCCCC(C(=O)O)N(C)C)CCCCCCCCCCCCCCC"}, {"compound_id": 3224337, "pref_name": "PHOSPHONIC ACID, [2-[[(2-CHLOROETHOXY)(2-CHLOROETHYL)PHOSPHINYL]OXY]ETHYL]-, BIS(2-CHLOROETHYL) ESTER", "inchikey": "CJOFOMGFGJRPFD-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H20Cl4O6P2/c11-1-5-17-21(15,9-4-14)20-8-10-22(16,18-6-2-12)19-7-3-13/h1-10H2/t21-/m0/s1", "smiles": "ClCCOP(=O)(CCCl)OCCP(=O)(OCCCl)OCCCl"}, {"compound_id": 3458112, "pref_name": "3-N-BUTYL-5-(4-CHLOROPHENYL)-3,4,5,6,7,8,9,10-OCTAHYDRO-4-IMINOPYRIMIDO[4,5-B]QUINOLINE-2(1H)-THIONE", "inchikey": "PEYONFGOCGQBDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN4S/c1-2-3-12-26-19(23)18-17(13-8-10-14(22)11-9-13)15-6-4-5-7-16(15)24-20(18)25-21(26)27/h8-11,17,23-24H,2-7,12H2,1H3,(H,25,27)", "smiles": "CCCCN1C(=S)NC2=C(C(C3=C(CCCC3)N2)c4ccc(Cl)cc4)C1=N"}, {"compound_id": 3234982, "pref_name": "10-(SULPHOOXY)OCTADECANOIC ACID", "inchikey": "UTCQDHSSQWLJPP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O6S/c1-2-3-4-5-8-11-14-17(24-25(21,22)23)15-12-9-6-7-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23)", "smiles": "CCCCCCCCC(CCCCCCCCC(=O)O)OS(=O)(=O)O"}, {"compound_id": 3261697, "pref_name": "1,1,2,2,3,3,4,4,5,5,5-UNDECAFLUORO-N-(2-HYDROXYETHYL)PENTANE-1-SULFONAMIDE", "inchikey": "RLSOMCPWHPIDNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F11NO3S/c8-3(9,4(10,11)6(14,15)16)5(12,13)7(17,18)23(21,22)19-1-2-20/h19-20H,1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(NCCO)=O"}, {"compound_id": 3207556, "pref_name": "BEMEGRIDE", "inchikey": "ORRZGUBHBVWWOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)", "smiles": "CCC1(C)CC(=O)NC(=O)C1"}, {"compound_id": 3233648, "pref_name": "ALUMINIUM TRIBUTANOLATE", "inchikey": "MYWQGROTKMBNKN-UHFFFAOYSA-N", "inchi": "InChI=1/3C4H9O.Al/c3*1-2-3-4-5;/h3*2-4H2,1H3;/q3*-1;+3/rC12H27AlO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3", "smiles": "CCCCO[Al](OCCCC)OCCCC"}, {"compound_id": 3194552, "pref_name": "3-THIAZOLIDINECARBOXYLIC ACID, 4-OXO-2-THIOXO-, METHYL ESTER", "inchikey": "QMVFFYYZJNQAHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO3S2/c1-9-4(8)6-3(7)2-11-5(6)10/h2H2,1H3", "smiles": "COC(=O)N1C(=O)CSC1=S"}, {"compound_id": 3443320, "pref_name": "(E)-N-((1H-INDOL-3-YL)METHYLENE)(PYRIDIN-3-YL)METHANAMINE", "inchikey": "YBRQIMKPFIMIED-LICLKQGHSA-N", "inchi": "InChI=1S/C15H13N3/c1-2-6-15-14(5-1)13(11-18-15)10-17-9-12-4-3-7-16-8-12/h1-8,10-11,18H,9H2/b17-10+", "smiles": "C(\\N=C\\c1c[nH]c2ccccc12)c3cccnc3"}, {"compound_id": 3251818, "pref_name": "N,N-DIETHYL-4-[[2-METHYL-4-[(O-TOLYL)AZO]PHENYL]AZO]ANILINE", "inchikey": "ZDSWNHTYYUFKPX-UHFFFAOYSA-N", "inchi": "InChI=1/C24H27N5/c1-5-29(6-2)22-14-11-20(12-15-22)25-28-24-16-13-21(17-19(24)4)26-27-23-10-8-7-9-18(23)3/h7-17H,5-6H2,1-4H3", "smiles": "N(=NC1=CC=C(N=NC=2C=CC=CC2C)C=C1C)C3=CC=C(C=C3)N(CC)CC"}, {"compound_id": 3255660, "pref_name": "(R)-2-ACETAMIDO-3-O-(1-CARBOXYETHYL)-2-DEOXY-D-GLUCOSE", "inchikey": "SOARVSUSWULNDI-GNZQLQHMSA-N", "inchi": "InChI=1/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)", "smiles": "O=CC(NC(=O)C)C(OC(C(=O)O)C)C(O)C(O)CO"}, {"compound_id": 3442589, "pref_name": "2,4-DIBENZYL-6-CHLORO-1,1-DIOXO-1,2,4,6-TETRAHYDRO-1LAMBDA*6*-CYCLOPENTA[1,2,4]THIADIAZIN-3-ONE", "inchikey": "SHYSIXGITXURKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN2O3S/c21-17-11-18-19(12-17)27(25,26)23(14-16-9-5-2-6-10-16)20(24)22(18)13-15-7-3-1-4-8-15/h1-12,17H,13-14H2", "smiles": "ClC1C=C2N(Cc3ccccc3)C(=O)N(Cc4ccccc4)S(=O)(=O)C2=C1"}, {"compound_id": 3230774, "pref_name": "VALOFANE", "inchikey": "LVJAHKSVOQLCEV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O4/c1-3-4-10(7(13)12-9(11)15)5-6(2)16-8(10)14/h3,6H,1,4-5H2,2H3,(H3,11,12,13,15)", "smiles": "O=C(N)NC(=O)C1(C(=O)OC(C)C1)CC=C"}, {"compound_id": 3215187, "pref_name": "1-CHLORO-2,5-DIBUTOXYBENZENE", "inchikey": "YXZPUUPBQVIBTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21ClO2/c1-3-5-9-16-12-7-8-14(13(15)11-12)17-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3", "smiles": "CCCCOc1cc(Cl)c(OCCCC)cc1"}, {"compound_id": 3443740, "pref_name": "2,3,4-TRIPHENYL-PYRAZOLO[4,3-D][1,2]OXAZIN-7(2H)-ONE", "inchikey": "OKDKTIRYVZNQQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15N3O2/c27-23-21-19(20(25-28-23)16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)26(24-21)18-14-8-3-9-15-18/h1-15H", "smiles": "O=C1ON=C(c2ccccc2)c3c1nn(c4ccccc4)c3c5ccccc5"}, {"compound_id": 3427598, "pref_name": "(S)-N-(2-(3-CHLOROPHENYL)-4-(3H-SPIRO[BENZOFURAN-2,4'-PIPERIDINE]-1'-YL)BUTYL)-N-METHYLBENZENESULFONAMIDE ", "inchikey": "YFTCALDDQYKURH-RUZDIDTESA-N", "inchi": "InChI=1S/C29H33ClN2O3S/c1-31(36(33,34)27-11-3-2-4-12-27)22-25(23-9-7-10-26(30)20-23)14-17-32-18-15-29(16-19-32)21-24-8-5-6-13-28(24)35-29/h2-13,20,25H,14-19,21-22H2,1H3/t25-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)Cc3ccccc3O2)c4cccc(Cl)c4)S(=O)(=O)c5ccccc5"}, {"compound_id": 3434557, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-M-TOLYLETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "MSJSITVGWNBLHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29FN4O2S/c1-16-8-7-9-19(14-16)24(25(32)28-20-10-5-4-6-11-20)31(21-13-12-17(2)22(27)15-21)26(33)23-18(3)34-30-29-23/h7-9,12-15,20,24H,4-6,10-11H2,1-3H3,(H,28,32)", "smiles": "Cc1cccc(c1)C(N(C(=O)c2nnsc2C)c3ccc(C)c(F)c3)C(=O)NC4CCCCC4"}, {"compound_id": 3257621, "pref_name": "DISODIUM 4,5-DIHYDROXY-3-(P-NITROPHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "AXUUHWJXDWBCSG-UHFFFAOYSA-L", "inchi": "InChI=1/C16H11N3O10S2.2Na/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23;;/h1-7,20-21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C3C(O)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1"}, {"compound_id": 2125471, "pref_name": "TIOTROPIUM BROMIDE", "inchikey": "MQLXPRBEAHBZTK-SEINRUQRSA-M", "inchi": "InChI=1S/C19H22NO4S2.BrH.H2O/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H;1H2/q+1;;/p-1/t11-,12-,13+,16-,17+;;", "smiles": "C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O.[Br-]"}, {"compound_id": 3205708, "pref_name": "DISODIUM 6-AMINO-4-HYDROXY-3-[[2-METHOXY-5-METHYL-4-[(4-NITROPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "JHNBVKFXVSBQDJ-UHFFFAOYSA-L", "inchi": "InChI=1/C24H20N6O10S2.2Na/c1-12-7-19(20(40-2)11-18(12)27-26-14-3-5-15(6-4-14)30(32)33)28-29-23-22(42(37,38)39)9-13-8-21(41(34,35)36)17(25)10-16(13)24(23)31;;/h3-11,31H,25H2,1-2H3,(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=C(OC)C(N=NC3=C(O)C4=CC(N)=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=CC2C)C=C1"}, {"compound_id": 3457715, "pref_name": "4-AMINO-6-ISOPROPOXY-2-(4-METHOXYPHENYLAMINO)PYRIMIDINE-5-CARBALDEHYDE", "inchikey": "OGUGOHRWQWHRDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4O3/c1-9(2)22-14-12(8-20)13(16)18-15(19-14)17-10-4-6-11(21-3)7-5-10/h4-9H,1-3H3,(H3,16,17,18,19)", "smiles": "COc1ccc(Nc2nc(N)c(C=O)c(OC(C)C)n2)cc1"}, {"compound_id": 2128059, "pref_name": "RIMEPORIDE", "inchikey": "GROMEQPXDKRRIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)", "smiles": "Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)NC(=N)N"}, {"compound_id": 3193050, "pref_name": "4-CHLOROBUTAN-2-ONE", "inchikey": "MAGOYBJJLVSJIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO/c1-4(6)2-3-5/h2-3H2,1H3", "smiles": "CC(=O)CCCl"}, {"compound_id": 3443445, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-2-PHENYLETHANAMINE", "inchikey": "PNSYMFALJUIRBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2S/c16-12(10-11-6-2-1-3-7-11)15-17-13-8-4-5-9-14(13)18-15/h1-9,12H,10,16H2", "smiles": "NC(Cc1ccccc1)c2nc3ccccc3s2"}, {"compound_id": 3434048, "pref_name": "METHYL 7-(2-ACETOXYBENZOYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "LWIBBDAYRQOVNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16N2O5/c1-13(26)30-20-9-4-3-6-15(20)22(27)14-10-11-17-19(12-14)24-18-8-5-7-16(21(18)25-17)23(28)29-2/h3-12H,1-2H3", "smiles": "COC(=O)c1cccc2nc3cc(ccc3nc12)C(=O)c4ccccc4OC(=O)C"}, {"compound_id": 3211068, "pref_name": "HEXADECANOIC ACID, 1-METHYLETHYL ESTER", "inchikey": "XUGNVMKQXJXZCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3441364, "pref_name": "1-METHYL-3-(ALPHA-HYDROXY-3-METHYLBENZYLIDENE)PYRROLIDINE-2,4-DIONE ", "inchikey": "ZMDOFZZSFBDODD-QXMHVHEDSA-N", "inchi": "InChI=1S/C13H13NO3/c1-8-4-3-5-9(6-8)12(16)11-10(15)7-14(2)13(11)17/h3-6,16H,7H2,1-2H3/b12-11-", "smiles": "CN1CC(=O)\\C(=C(\\O)/c2cccc(C)c2)\\C1=O"}, {"compound_id": 3438753, "pref_name": "10-(3-(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3-DIMETHYL-7,8,9,10-TETRAHYDRO-1H-[1,3]DIAZEPINO[1,2-F]PURINE-2,4(3H,6H)-DIONE", "inchikey": "JGJJGCBUCJCYFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32ClN7O2/c1-27-21-20(22(33)28(2)24(27)34)32-12-4-3-10-31(23(32)26-21)11-6-9-29-13-15-30(16-14-29)19-8-5-7-18(25)17-19/h5,7-8,17H,3-4,6,9-16H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3N(CCCN4CCN(CC4)c5cccc(Cl)c5)CCCCn3c2C1=O"}, {"compound_id": 3437560, "pref_name": "5-((4-(DIMETHYLAMINO)PHENYLAMINO)(HEPTAN-2-YL(4-(ISOPENTYLOXY)BENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "ADFBYICNEHVZQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H49N3O5/c1-9-10-11-12-25(4)37(23-26-13-19-29(20-14-26)40-22-21-24(2)3)31(30-32(38)41-34(5,6)42-33(30)39)35-27-15-17-28(18-16-27)36(7)8/h13-20,24-25,35H,9-12,21-23H2,1-8H3", "smiles": "CCCCCC(C)N(Cc1ccc(OCCC(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3)N(C)C"}, {"compound_id": 3246682, "pref_name": "MESOSULFURON-METHYL", "inchikey": "NIFKBBMCXCMCAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)", "smiles": "COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1"}, {"compound_id": 3230089, "pref_name": "METHYL 2-{2-[(6-CHLOROPYRIMIDIN-4-YL)OXY]PHENYL}-3-METHOXYPROP-2-ENOATE", "inchikey": "YRYZZSRRDCTETP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN2O4/c1-20-8-11(15(19)21-2)10-5-3-4-6-12(10)22-14-7-13(16)17-9-18-14/h3-9H,1-2H3", "smiles": "COC=C(C(=O)OC)c1ccccc1Oc1cc(Cl)ncn1"}, {"compound_id": 3442855, "pref_name": "4-((3-ETHYL-1H-PYRAZOL-4-YL)METHYLENEAMINO)-3-(4-METHYLBENZYLOXY)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "WGISPISXESBSHU-GIJQJNRQSA-N", "inchi": "InChI=1S/C16H18N6OS/c1-3-14-13(8-17-19-14)9-18-22-15(20-21-16(22)24)23-10-12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3,(H,17,19)(H,21,24)/b18-9+", "smiles": "CCc1n[nH]cc1\\C=N\\N2C(=S)NN=C2OCc3ccc(C)cc3"}, {"compound_id": 3202654, "pref_name": "TRISODIUM 5-[[(2,3-DICHLORO-6-QUINOXALINYL)CARBONYL]AMINO]-4-HYDROXY-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "XVQVAOMRVPNMNW-UHFFFAOYSA-K", "inchi": "InChI=1/C25H15Cl2N5O11S3.3Na/c26-23-24(27)29-16-8-11(5-6-14(16)28-23)25(34)30-17-10-13(44(35,36)37)7-12-9-19(46(41,42)43)21(22(33)20(12)17)32-31-15-3-1-2-4-18(15)45(38,39)40;;;/h1-10,33H,(H,30,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC=CC3S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=4C=CC5=NC(Cl)=C(Cl)N=C5C4"}, {"compound_id": 2320218, "pref_name": "FADOLMIDINE HYDROCHLORIDE", "inchikey": "OYKZVKWXOWICFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O.ClH/c16-12-4-3-9-1-2-10(13(9)6-12)5-11-7-14-8-15-11;/h3-4,6-8,10,16H,1-2,5H2,(H,14,15);1H", "smiles": "Cl.Oc1ccc2c(c1)C(Cc1c[nH]cn1)CC2"}, {"compound_id": 3428016, "pref_name": "N-(2-(4-BENZYLPIPERAZIN-1-YL)ETHYL)-2-NITROBENZAMIDE ", "inchikey": "SVMKLBGXNUGNEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4O3/c25-20(18-8-4-5-9-19(18)24(26)27)21-10-11-22-12-14-23(15-13-22)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,21,25)", "smiles": "[O-][N+](=O)c1ccccc1C(=O)NCCN2CCN(Cc3ccccc3)CC2"}, {"compound_id": 3460157, "pref_name": "1-AMINO-3-[2-(4-FLUOROPHENOXY)-6-METHYLQUINOLIN-3-YL]-7-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "UFMMKRAINGTDPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H19FN6O/c1-16-3-9-24-18(11-16)13-21(30(36-24)38-20-7-5-19(31)6-8-20)27-22(14-32)28(34)37-26-10-4-17(2)12-25(26)35-29(37)23(27)15-33/h3-13H,34H2,1-2H3", "smiles": "Cc1ccc2nc(Oc3ccc(F)cc3)c(cc2c1)c4c(C#N)c(N)n5c6ccc(C)cc6nc5c4C#N"}, {"compound_id": 2324783, "pref_name": "LB80380", "inchikey": "JLKJXDOWBVVABZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34N5O8P/c1-20(2,3)17(28)31-12-34-36(30,35-13-32-18(29)21(4,5)6)14-33-22(7-8-22)10-27-11-25-15-9-24-19(23)26-16(15)27/h9,11H,7-8,10,12-14H2,1-6H3,(H2,23,24,26)", "smiles": "CC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)OCOC(=O)C(C)(C)C"}, {"compound_id": 3226718, "pref_name": "1,3-ISOBENZOFURANDIONE, 4,5,6,7-TETRAHYDRO-", "inchikey": "HMMBJOWWRLZEMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H2", "smiles": "O=C1OC(=O)C2=C1CCCC2"}, {"compound_id": 3225230, "pref_name": "2-(4-METHYLPHENOXY)TETRAHYDRO-2H-PYRAN", "inchikey": "CLBYZOIXSNMRNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-10-5-7-11(8-6-10)14-12-4-2-3-9-13-12/h5-8,12H,2-4,9H2,1H3", "smiles": "Cc1ccc(OC2CCCCO2)cc1"}, {"compound_id": 2126713, "pref_name": "FIALURIDINE", "inchikey": "IPVFGAYTKQKGBM-BYPJNBLXSA-N", "inchi": "InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1", "smiles": "O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I"}, {"compound_id": 3254530, "pref_name": "BENZENE, 2-CHLORO-1,4-DIMETHYL-", "inchikey": "KZNRNQGTVRTDPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Cl/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3", "smiles": "Cc1cc(Cl)c(C)cc1"}, {"compound_id": 3456947, "pref_name": "N-[3-(1H-IMIDAZOL-1-YL)PROPYL]-4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "UDPXPMDEGCNWOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O3S/c1-13-22-17(14-5-6-15(25-2)16(11-14)26-3)18(27-13)19(24)21-7-4-9-23-10-8-20-12-23/h5-6,8,10-12H,4,7,9H2,1-3H3,(H,21,24)", "smiles": "COc1ccc(cc1OC)c2nc(C)sc2C(=O)NCCCn3ccnc3"}, {"compound_id": 3230281, "pref_name": "3,3'-SULPHONYLDI(BENZENESULPHONOHYDRAZIDE)", "inchikey": "BLJHFERYMGMXSC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14N4O6S3/c13-15-24(19,20)11-5-1-3-9(7-11)23(17,18)10-4-2-6-12(8-10)25(21,22)16-14/h1-8,15-16H,13-14H2", "smiles": "O=S(=O)(NN)C1=CC=CC(=C1)S(=O)(=O)C=2C=CC=C(C2)S(=O)(=O)NN"}, {"compound_id": 3224696, "pref_name": "4-ETHYL-2-NITROPHENOL", "inchikey": "NKWRRUKHBWTRPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-2-6-3-4-8(10)7(5-6)9(11)12/h3-5,10H,2H2,1H3", "smiles": "CCc1cc(c(O)cc1)[N+](=O)[O-]"}, {"compound_id": 3449167, "pref_name": "1-ALLYL-2,3-DIPROPOXYBENZENE", "inchikey": "PKRZRTDSRXCNSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-4-8-13-9-7-10-14(16-11-5-2)15(13)17-12-6-3/h4,7,9-10H,1,5-6,8,11-12H2,2-3H3", "smiles": "CCCOc1cccc(CC=C)c1OCCC"}, {"compound_id": 3221882, "pref_name": "2-THIENYLMETHYL BENZOATE", "inchikey": "QFKZQXHPVSHDMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2S/c13-12(10-5-2-1-3-6-10)14-9-11-7-4-8-15-11/h1-8H,9H2", "smiles": "O=C(OCc1cccs1)c1ccccc1"}, {"compound_id": 3214896, "pref_name": "(1A,2A,5A)-6,6-DIMETHYLBICYCLO[3.1.1]HEPTANE-2-CARBALDEHYDE", "inchikey": "OOCLVMCVOWKECB-CIUDSAMLSA-N", "inchi": "InChI=1/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h6-9H,3-5H2,1-2H3", "smiles": "CC1(C)[C@H]2CC[C@@H](C=O)[C@@H]1C2"}, {"compound_id": 3444447, "pref_name": "4-(7-CHLORO-5,8-DIOXO-5,8-DIHYDROQUINAZOLIN-6-YLAMINO)BENZONITRILE", "inchikey": "KACIYAGQRYIJOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7ClN4O2/c16-11-13(20-9-3-1-8(5-17)2-4-9)14(21)10-6-18-7-19-12(10)15(11)22/h1-4,6-7,20H", "smiles": "ClC1=C(Nc2ccc(cc2)C#N)C(=O)c3cncnc3C1=O"}, {"compound_id": 3230809, "pref_name": "4-(3-METHOXYPROP-1-EN-1-YL)-1,3-DIMETHYLCYCLOHEXENE", "inchikey": "HCRGRVZLFBLUGI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O/c1-10-6-7-12(11(2)9-10)5-4-8-13-3/h4-5,9,11-12H,6-8H2,1-3H3", "smiles": "O(C)CC=CC1CCC(=CC1C)C"}, {"compound_id": 3452740, "pref_name": "N-(5-(4-AMINOPHENYL)-1,3,4-THIADIAZOL-2-YL)-3-(PYRIDIN-2-YLIMINO)BUTANAMIDE", "inchikey": "YXCROVCEVYYEJB-RGVLZGJSSA-N", "inchi": "InChI=1S/C17H16N6OS/c1-11(20-14-4-2-3-9-19-14)10-15(24)21-17-23-22-16(25-17)12-5-7-13(18)8-6-12/h2-9H,10,18H2,1H3,(H,21,23,24)/b20-11+", "smiles": "C\\C(=N/c1ccccn1)\\CC(=O)Nc2nnc(s2)c3ccc(N)cc3"}, {"compound_id": 3243446, "pref_name": "3-HYDROXY-2-(3-HYDROXY-2-QUINOLYL)-5-[(PHENYLSULPHONYL)OXY]-1H-INDEN-1-ONE", "inchikey": "KLZOMFUVNQCMBU-UHFFFAOYSA-N", "inchi": "InChI=1/C24H15NO6S/c26-20-12-14-6-4-5-9-19(14)25-22(20)21-23(27)17-11-10-15(13-18(17)24(21)28)31-32(29,30)16-7-2-1-3-8-16/h1-13,26,28H", "smiles": "O=C1C=2C=CC(OS(=O)(=O)C=3C=CC=CC3)=CC2C(O)=C1C4=NC=5C=CC=CC5C=C4O"}, {"compound_id": 2128271, "pref_name": "SPIRADOLINE", "inchikey": "NYKCGQQJNVPOLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3", "smiles": "CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1"}, {"compound_id": 3211967, "pref_name": "2-CHLOROBENZOYLACETONITRILE", "inchikey": "SBSWHTFHLWSSQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2", "smiles": "Clc1ccccc1C(=O)CC#N"}, {"compound_id": 3258088, "pref_name": "2,4-DIFLUOROTOLUENE", "inchikey": "MPXDAIBTYWGBSL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3", "smiles": "FC1=CC=C(C(F)=C1)C"}, {"compound_id": 3258768, "pref_name": "TASOSARTAN", "inchikey": "ADXGNEYLLLSOAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)", "smiles": "Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2"}, {"compound_id": 3221064, "pref_name": "TETRASODIUM 2,2'-[IMINOBIS[(1-HYDROXY-3-SULPHONATO-6,2-NAPHTHALENEDIYL)AZO-3,1-PHENYLENEIMINO]]BIS(2-OXOACETATE)", "inchikey": "ZJAFXFFWUDYGQI-UHFFFAOYSA-J", "inchi": "InChI=1/C36H25N7O14S2.4Na/c44-31-25-9-7-21(11-17(25)13-27(58(52,53)54)29(31)42-40-23-5-1-3-19(15-23)38-33(46)35(48)49)37-22-8-10-26-18(12-22)14-28(59(55,56)57)30(32(26)45)43-41-24-6-2-4-20(16-24)39-34(47)36(50)51;;;;/h1-16,37,44-45H,(H,38,46)(H,39,47)(H,48,49)(H,50,51)(H,52,53,54)(H,55,56,57);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C(=O)NC=1C=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=CC(=C6)NC(=O)C(=O)[O-])C5O)S(=O)(=O)[O-])C1"}, {"compound_id": 3261838, "pref_name": "FENTICLOR", "inchikey": "ANUSOIHIIPAHJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H", "smiles": "Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O"}, {"compound_id": 3224419, "pref_name": "3-(HYDROXYMETHYLPHOSPHINOYL)PROPIONIC ACID", "inchikey": "QXFUBAAEKCHBQY-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9O4P/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6)(H,7,8)", "smiles": "O=C(O)CCP(=O)(O)C"}, {"compound_id": 3217509, "pref_name": "METHYL BROMO(PHENYL)ACETATE", "inchikey": "NHFBYYMNJUMVOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3", "smiles": "COC(=O)C(Br)c1ccccc1"}, {"compound_id": 3217479, "pref_name": "HENICOSANOL", "inchikey": "FIPPFBHCBUDBRR-UHFFFAOYSA-N", "inchi": "InChI=1/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3", "smiles": "OCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2320326, "pref_name": "TETRAXETAN", "inchikey": "WDLRUFUQRNWCPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)", "smiles": "O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1"}, {"compound_id": 3195052, "pref_name": "2,2'-DIHYDROXY-4,4'-DIMETHOXYBENZOPHENONE", "inchikey": "SODJJEXAWOSSON-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3", "smiles": "COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1"}, {"compound_id": 3435999, "pref_name": "2-(MORPHOLIN-4-YL)-1,3-BENZOXAZOLE", "inchikey": "LOKNGHIFVQILMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2", "smiles": "C1CN(CCO1)c2oc3ccccc3n2"}, {"compound_id": 3245157, "pref_name": "DIISOBUTYLNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "UTDRFZYLWMKWGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O3S/c1-12(2)9-15-11-14-7-5-6-8-16(14)17(10-13(3)4)18(15)22(19,20)21/h5-8,11-13H,9-10H2,1-4H3,(H,19,20,21)", "smiles": "CC(C)CC1=CC2=CC=CC=C2C(CC(C)C)=C1S(O)(=O)=O"}, {"compound_id": 3437232, "pref_name": "4-(6-OXO-3-(4'-ETHYLPHENYL)-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)-N-(BENZYLCARBAMOTHIOYL)BENZENESULFONAMIDE", "inchikey": "IQYNOBLABPVEJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N4O3S2/c1-2-19-8-10-21(11-9-19)24-16-17-25(31)30(28-24)22-12-14-23(15-13-22)35(32,33)29-26(34)27-18-20-6-4-3-5-7-20/h3-15H,2,16-18H2,1H3,(H2,27,29,34)", "smiles": "CCc1ccc(cc1)C2=NN(C(=O)CC2)c3ccc(cc3)S(=O)(=O)NC(=S)NCc4ccccc4"}, {"compound_id": 3203199, "pref_name": "MANCOZEB", "inchikey": "CHNQZRKUZPNOOH-UHFFFAOYSA-J", "smiles": "[Mn+2].[Zn+2].[S-]C(=S)NCCNC([S-])=S.[S-]C(=S)NCCNC([S-])=S"}, {"compound_id": 3216924, "pref_name": "DIMENTHYL GLUTARATE", "inchikey": "IVFWZYOGAYVLRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H44O4/c1-16(2)20-12-10-18(5)14-22(20)28-24(26)8-7-9-25(27)29-23-15-19(6)11-13-21(23)17(3)4/h16-23H,7-15H2,1-6H3", "smiles": "CC1CCC(C(C1)OC(=O)CCCC(=O)OC2CC(CCC2C(C)C)C)C(C)C"}, {"compound_id": 3455586, "pref_name": "2-CHLORO-N-(1-(2,5-DIMETHYLPHENYL)-2-METHYLPROP-1-ENYL)-N-(2-METHOXYETHYL)ACETAMIDE", "inchikey": "BFQQNBMZFRTWOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24ClNO2/c1-12(2)17(15-10-13(3)6-7-14(15)4)19(8-9-21-5)16(20)11-18/h6-7,10H,8-9,11H2,1-5H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1cc(C)ccc1C"}, {"compound_id": 3435570, "pref_name": "1-(2-(4-BROMOPHENYL)-5-(5-(2-CHLOROPHENYL)FURAN-2-YL)-1,3,4-OXADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "XOLVQXALYVBKRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14BrClN2O3/c1-12(25)24-20(13-6-8-14(21)9-7-13)27-19(23-24)18-11-10-17(26-18)15-4-2-3-5-16(15)22/h2-11,20H,1H3", "smiles": "CC(=O)N1N=C(OC1c2ccc(Br)cc2)c3oc(cc3)c4ccccc4Cl"}, {"compound_id": 3259393, "pref_name": "6-METHYLPYRIDIN-2-AMINE", "inchikey": "QUXLCYFNVNNRBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c1-5-3-2-4-6(7)8-5/h2-4H,1H3,(H2,7,8)", "smiles": "Cc1nc(N)ccc1"}, {"compound_id": 3426576, "pref_name": "[9-(2-METHOXY-BENZYL)-9H-PURIN-6-YL]-DIMETHYL-AMINE ", "inchikey": "LVWJKSLZTKPSEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5O/c1-19(2)14-13-15(17-9-16-14)20(10-18-13)8-11-6-4-5-7-12(11)21-3/h4-7,9-10H,8H2,1-3H3", "smiles": "COc1ccccc1Cn2cnc3c(ncnc23)N(C)C"}, {"compound_id": 3208789, "pref_name": "TETRAMETHYLAMMONIUM CHLORIDE", "inchikey": "OKIZCWYLBDKLSU-UHFFFAOYSA-M", "smiles": "[Cl-].C[N+](C)(C)C"}, {"compound_id": 3195218, "pref_name": "(E)-16-CHLOROHEXADEC-5-EN-9-YNE", "inchikey": "QZOPJHLCHHFHTC-AATRIKPKSA-N", "inchi": "InChI=1/C16H27Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6H,2-4,7-8,11-16H2,1H3", "smiles": "ClCCCCCCC#CCCC=CCCCC"}, {"compound_id": 2323624, "pref_name": "SODIUM THIOSULFATE", "inchikey": "PODWXQQNRWNDGD-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H2O3S2.5H2O/c;;1-5(2,3)4;;;;;/h;;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2", "smiles": "O.O.O.O.O.O=S([O-])([O-])=S.[Na+].[Na+]"}, {"compound_id": 3220173, "pref_name": "PROPANENITRILE, 3,3'-[(3-METHYLPHENYL)IMINO]BIS-", "inchikey": "KOLCFYBQZNXWET-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3/c1-12-5-2-6-13(11-12)16(9-3-7-14)10-4-8-15/h2,5-6,11H,3-4,9-10H2,1H3", "smiles": "Cc1cccc(c1)N(CCC#N)CCC#N"}, {"compound_id": 2128544, "pref_name": "TRIFLUSAL", "inchikey": "RMWVZGDJPAKBDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)", "smiles": "CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O"}, {"compound_id": 3229672, "pref_name": "DISTANNOXANE, HEXAPHENYL-", "inchikey": "MUHFQLVFMFDJOK-UHFFFAOYSA-N", "inchi": "InChI=1S/6C6H5.O.2Sn/c6*1-2-4-6-5-3-1;;;/h6*1-5H;;;", "smiles": "O([Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3429356, "pref_name": "2-[4-[[4-(ACETYLAMINO)-4'-CHLORO-[1,1'-BIPHENYL]-2-YL]METHOXY]PHENYL]-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "SOOUSPCMYBGZNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H32ClN3O4/c1-22(40)37-28-14-17-31(23-7-12-27(36)13-8-23)26(19-28)21-43-30-15-9-24(10-16-30)34-38-32-20-25(35(41)42)11-18-33(32)39(34)29-5-3-2-4-6-29/h7-20,29H,2-6,21H2,1H3,(H,37,40)(H,41,42)", "smiles": "CC(=O)Nc1ccc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3229688, "pref_name": "XV638", "inchikey": "JDALSSGOBMTZEP-NWJWHWDBSA-N", "inchi": "InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1", "smiles": "O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1"}, {"compound_id": 3460020, "pref_name": "(2Z,4Z)-N-(2-CHLOROPHENYL)-8-METHOXY-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "IPEKLMJBULMQER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN4OS/c1-24-13-6-7-15-11(9-13)8-12-10-20-23-18(25-17(12)21-15)22-16-5-3-2-4-14(16)19/h2-10H,1H3,(H,22,23)", "smiles": "COc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4ccccc4Cl"}, {"compound_id": 3195991, "pref_name": "1-PROPYLALLYL ACETATE", "inchikey": "XCAHGFCKEWDQJK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O2/c1-4-6-8(5-2)10-7(3)9/h5,8H,2,4,6H2,1,3H3", "smiles": "O=C(OC(C=C)CCC)C"}, {"compound_id": 3233873, "pref_name": "TRILINOLEIN C18:2", "inchikey": "HBOQXIRUPVQLKX-BBWANDEASA-N", "inchi": "InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-", "smiles": "CCCCC/C=CCC=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=C/C/C=CCCCCC)OC(=O)CCCCCCCC=C/C/C=CCCCCC"}, {"compound_id": 3437580, "pref_name": "5-((2,4-DIMETHOXYPHENYLAMINO)(8-(4-(ISOPENTYLOXY)PHENYL)OCTYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "UAZZEITWUSMTHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H48N2O7/c1-24(2)20-22-41-26-16-14-25(15-17-26)13-11-9-7-8-10-12-21-35-31(30-32(37)42-34(3,4)43-33(30)38)36-28-19-18-27(39-5)23-29(28)40-6/h14-19,23-24,35-36H,7-13,20-22H2,1-6H3", "smiles": "COc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)NCCCCCCCCc3ccc(OCCC(C)C)cc3)c(OC)c1"}, {"compound_id": 3218062, "pref_name": "2-(TERT-BUTYLAMINO)ETHANOL", "inchikey": "IUXYVKZUDNLISR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO/c1-6(2,3)7-4-5-8/h7-8H,4-5H2,1-3H3", "smiles": "CC(C)(C)NCCO"}, {"compound_id": 3231292, "pref_name": "PETHOXAMID", "inchikey": "CSWIKHNSBZVWNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3", "smiles": "ClCC(=O)N(CCOCC)C(=C(C)C)c1ccccc1"}, {"compound_id": 3459354, "pref_name": "2-(3-METHOXYPHENYL)-1H-BENZIMIDAZOLE", "inchikey": "XAMZPXRUPPCGFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O/c1-17-11-6-4-5-10(9-11)14-15-12-7-2-3-8-13(12)16-14/h2-9H,1H3,(H,15,16)", "smiles": "COc1cccc(c1)c2nc3ccccc3[nH]2"}, {"compound_id": 2126465, "pref_name": "DICLOXACILLIN", "inchikey": "YFAGHNZHGGCZAX-JKIFEVAISA-N", "inchi": "InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1", "smiles": "Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O"}, {"compound_id": 2320536, "pref_name": "PERPHENAZINE 4-AMINOBUTYRATE", "inchikey": "BABFYCSPNDKXRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33ClN4O2S/c26-20-8-9-24-22(19-20)30(21-5-1-2-6-23(21)33-24)12-4-11-28-13-15-29(16-14-28)17-18-32-25(31)7-3-10-27/h1-2,5-6,8-9,19H,3-4,7,10-18,27H2", "smiles": "NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1"}, {"compound_id": 3201036, "pref_name": "DISODIUM 3-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHO-1-ANTHRACENYL)AMINO]BENZOATE", "inchikey": "CDTAVLSDERWDKM-UHFFFAOYSA-L", "inchi": "InChI=1/2C21H14N2O7S.2Na/c2*22-18-15(31(28,29)30)9-14(23-11-5-3-4-10(8-11)21(26)27)16-17(18)20(25)13-7-2-1-6-12(13)19(16)24;;/h2*1-9,23H,22H2,(H,26,27)(H,28,29,30);;/q;;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C=1C=CC=C(C1)NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)O.O=C([O-])C=1C=CC=C(C1)NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)O"}, {"compound_id": 3252704, "pref_name": "9-DECENYL ACETATE", "inchikey": "PIQXMYAEJSMANF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3H,1,4-11H2,2H3", "smiles": "CC(=O)OCCCCCCCCC=C"}, {"compound_id": 3450944, "pref_name": "4-(2-CHLOROALLYLOXY)-N-ISOPROPYL-6-METHYLPYRIMIDIN-2-AMINE", "inchikey": "CDWRPXBFTYCDLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16ClN3O/c1-7(2)13-11-14-9(4)5-10(15-11)16-6-8(3)12/h5,7H,3,6H2,1-2,4H3,(H,13,14,15)", "smiles": "CC(C)Nc1nc(C)cc(OCC(=C)Cl)n1"}, {"compound_id": 3259191, "pref_name": "4-(DODECYLOXY)BENZOIC ACID", "inchikey": "ALQLYJHDBAKLBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21)", "smiles": "CCCCCCCCCCCCOc1ccc(cc1)C(=O)O"}, {"compound_id": 3237794, "pref_name": "CAFENSTROLE", "inchikey": "HFEJHAAIJZXXRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)c1c(C)cc(C)cc1C"}, {"compound_id": 3250772, "pref_name": "HEPTANENITRILE, 7-HYDROXY-", "inchikey": "XAZAHJGDOHGFBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c8-6-4-2-1-3-5-7-9/h9H,1-5,7H2", "smiles": "OCCCCCCC#N"}, {"compound_id": 3228722, "pref_name": "4-CHLORO-2-CYCLOPENTYLPHENOL", "inchikey": "LZUKCYHMVDGDBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO/c12-9-5-6-11(13)10(7-9)8-3-1-2-4-8/h5-8,13H,1-4H2", "smiles": "Oc1c(cc(Cl)cc1)C1CCCC1"}, {"compound_id": 3212274, "pref_name": "UREA, N-(3,4-DICHLOROPHENYL)-N-HYDROXY-N'-METHYL-", "inchikey": "BDEVAORUDIRFGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2N2O2/c1-11-8(13)12(14)5-2-3-6(9)7(10)4-5/h2-4,14H,1H3,(H,11,13)", "smiles": "CNC(=O)N(O)c1cc(Cl)c(Cl)cc1"}, {"compound_id": 3451579, "pref_name": "(Z)-3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-(4-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "CZLVQDRBYFQBLV-DHDCSXOGSA-N", "inchi": "InChI=1S/C18H12N4O3S2/c23-17-15(9-11-5-7-12(8-6-11)22(24)25)27-18(26)21(17)10-16-19-13-3-1-2-4-14(13)20-16/h1-9H,10H2,(H,19,20)/b15-9-", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\2/SC(=S)N(Cc3nc4ccccc4[nH]3)C2=O)cc1"}, {"compound_id": 3438478, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 3-BROMOBENZOATE", "inchikey": "SFVAEPHIYBJLPU-UHOFOFEASA-N", "inchi": "InChI=1S/C17H23BrO2/c1-11(2)15-8-7-12(3)9-16(15)20-17(19)13-5-4-6-14(18)10-13/h4-6,10-12,15-16H,7-9H2,1-3H3/t12-,15+,16-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2cccc(Br)c2"}, {"compound_id": 3260117, "pref_name": "4-CHLORO-1-(2,4-DICHLOROPHENOXY)-2-NITROBENZENE", "inchikey": "OQMMGSQEZLAGCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl3NO3/c13-7-1-3-11(9(15)5-7)19-12-4-2-8(14)6-10(12)16(17)18/h1-6H", "smiles": "[O-][N+](=O)c1cc(Cl)ccc1Oc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3222480, "pref_name": "OLEIC ACID, MONOESTER WITH GLYCEROL", "inchikey": "UPWGQKDVAURUGE-KTKRTIGZSA-N", "inchi": "InChI=1/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3", "smiles": "O=C(OC(CO)CO)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3454373, "pref_name": "2-(4-CHLOROPHENOXY)-4-METHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "VKMCAYUEXMHQHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7Cl4N3O/c1-6-16-9(11(13,14)15)18-10(17-6)19-8-4-2-7(12)3-5-8/h2-5H,1H3", "smiles": "Cc1nc(Oc2ccc(Cl)cc2)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3244727, "pref_name": "BUTYL BENZOATE", "inchikey": "XSIFPSYPOVKYCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3", "smiles": "CCCCOC(=O)c1ccccc1"}, {"compound_id": 3447886, "pref_name": "14-ACETOXY-6,7-DEHYDRO-14,15-DIHYDRO-3-EPICARYOPTIN", "inchikey": "KXVDORLXFIQSAA-BLLJKCNOSA-N", "inchi": "InChI=1S/C26H36O9/c1-14-8-9-25(12-31-15(2)27)20(6-7-21(34-17(4)29)26(25)13-32-26)24(14,5)22-10-18-19(33-16(3)28)11-30-23(18)35-22/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18+,19?,20-,21+,22+,23+,24+,25+,26-/m1/s1", "smiles": "C[C@@H]1C=C[C@]2(COC(=O)C)[C@H](CC[C@H](OC(=O)C)[C@]23CO3)[C@@]1(C)[C@@H]4C[C@H]5C(CO[C@H]5O4)OC(=O)C"}, {"compound_id": 3238899, "pref_name": "ETHYL 2,2-DIMETHYLACETOACETATE", "inchikey": "NVAHZHOCRQCUBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-5-11-7(10)8(3,4)6(2)9/h5H2,1-4H3", "smiles": "CCOC(=O)C(C)(C)C(=O)C"}, {"compound_id": 3435992, "pref_name": "3,3-DIETHYL-4,5-DIHYDRO-5-(4-[4-PHENYL]PIPERAZINYLMETHYL)-2(3H)-FURANONE", "inchikey": "FPZZGZJGIWSNOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28N2O2/c1-3-19(4-2)14-17(23-18(19)22)15-20-10-12-21(13-11-20)16-8-6-5-7-9-16/h5-9,17H,3-4,10-15H2,1-2H3", "smiles": "CCC1(CC)CC(CN2CCN(CC2)c3ccccc3)OC1=O"}, {"compound_id": 3458735, "pref_name": "2-{[(1H-BENZIMIDAZOL-2-YL)SULFINYL]METHYL}-4-METHOXY-5,6,7,8-TETRAHYDROBENZO[B]-THIENO[2,3-D]PYRIMIDINE", "inchikey": "QWSNSFNSPJSPHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O2S2/c1-25-17-16-11-6-2-5-9-14(11)26-18(16)23-15(22-17)10-27(24)19-20-12-7-3-4-8-13(12)21-19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,21)", "smiles": "COc1nc(C[S+]([O-])c2nc3ccccc3[nH]2)nc4sc5CCCCc5c14"}, {"compound_id": 3429242, "pref_name": "BUTYLATED HYDROXYANISOLE", "inchikey": "MRBKEAMVRSLQPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3", "smiles": "COc1ccc(O)c(c1)C(C)(C)C"}, {"compound_id": 3436745, "pref_name": "REL-ETHYL-3-(2,2-DIMETHYLCHROMAN-6-YL)-4-NITRO-5-(4-METHOXYPHENYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "UTMVCBHZZRMSOW-LDVJMBRRSA-N", "inchi": "InChI=1S/C25H30N2O6/c1-5-32-24(28)22-20(17-8-11-19-16(14-17)12-13-25(2,3)33-19)23(27(29)30)21(26-22)15-6-9-18(31-4)10-7-15/h6-11,14,20-23,26H,5,12-13H2,1-4H3/t20-,21+,22+,23+/m1/s1", "smiles": "CCOC(=O)[C@H]1N[C@H]([C@H]([C@@H]1c2ccc3OC(C)(C)CCc3c2)[N+](=O)[O-])c4ccc(OC)cc4"}, {"compound_id": 3199455, "pref_name": "P-CYCLOHEXYLBENZALDEHYDE", "inchikey": "KUHNCPCUPOPMDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h6-10,12H,1-5H2", "smiles": "O=Cc1ccc(cc1)C1CCCCC1"}, {"compound_id": 3244271, "pref_name": "2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE, N2-GLUCURONIDE", "inchikey": "SQVPGYDPSLNFET-KSXIZUIISA-N", "inchi": "InChI=1S/C19H20N4O6/c1-23-11-7-10(9-5-3-2-4-6-9)8-20-16(11)21-19(23)22-17-14(26)12(24)13(25)15(29-17)18(27)28/h2-8,12-15,17,24-26H,1H3,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,17+/m0/s1", "smiles": "Cn1c2cc(cnc2nc1N[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccccc1"}, {"compound_id": 2127277, "pref_name": "MAGNESIUM CITRATE", "inchikey": "PLSARIKBYIPYPF-UHFFFAOYSA-H", "inchi": "InChI=1S/2C6H8O7.3Mg/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6", "smiles": "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2].[Mg+2]"}, {"compound_id": 3436898, "pref_name": "6-(1H-PYRAZOL-4-YL)-3-(PYRIDIN-3-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "GQNOBKCEARVQGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N6/c1-2-10(4-15-3-1)13-7-17-14-8-16-12(9-20(13)14)11-5-18-19-6-11/h1-9H,(H,18,19)", "smiles": "c1cncc(c1)c2cnc3cnc(cn23)c4cn[nH]c4"}, {"compound_id": 3449256, "pref_name": "N-BENZYL-N-(4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-YL)PROPIONAMIDE", "inchikey": "LESSKVKCSCLUEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F3N4O/c1-3-12(23)22(9-11-7-5-4-6-8-11)14-20-10(2)19-13(21-14)15(16,17)18/h4-8H,3,9H2,1-2H3", "smiles": "CCC(=O)N(Cc1ccccc1)c2nc(C)nc(n2)C(F)(F)F"}, {"compound_id": 3213373, "pref_name": "PHENYL 3,5-DIISOPROPYLSALICYLATE", "inchikey": "YYEAGXUACASJES-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O3/c1-12(2)14-10-16(13(3)4)18(20)17(11-14)19(21)22-15-8-6-5-7-9-15/h5-13,20H,1-4H3", "smiles": "CC(C)c1cc(C(C)C)c(O)c(c1)C(=O)Oc1ccccc1"}, {"compound_id": 3228725, "pref_name": "3-[2-[2-(1-NAPHTHYLAMINO)ETHOXY]ETHOXY]PROPIONONITRILE", "inchikey": "RDINMGBRZOIOLS-UHFFFAOYSA-N", "inchi": "InChI=1/C17H20N2O2/c18-9-4-11-20-13-14-21-12-10-19-17-8-3-6-15-5-1-2-7-16(15)17/h1-3,5-8,19H,4,10-14H2", "smiles": "N#CCCOCCOCCNC1=CC=CC=2C=CC=CC21"}, {"compound_id": 3246307, "pref_name": "ETHYL 3,4,7-TRIMETHYL-2,6-OCTADIENOATE", "inchikey": "STDNJDCQQOGKLV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-6-15-13(14)9-12(5)11(4)8-7-10(2)3/h7,9,11H,6,8H2,1-5H3", "smiles": "O=C(OCC)C=C(C)C(C)CC=C(C)C"}, {"compound_id": 3200243, "pref_name": "A-CYCLOPROPYL-4-ISOPROPYLBENZYL ALCOHOL", "inchikey": "HNDQBKBGKHSREF-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O/c1-9(2)10-3-5-11(6-4-10)13(14)12-7-8-12/h3-6,9,12-14H,7-8H2,1-2H3", "smiles": "OC(C1=CC=C(C=C1)C(C)C)C2CC2"}, {"compound_id": 3261360, "pref_name": "3-[1-[3-(2-CHLOROPHENYL)PROPYLAMINO]ETHYL]PHENOL", "inchikey": "XASQTOWQYHDYHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClNO/c1-13(15-7-4-9-16(20)12-15)19-11-5-8-14-6-2-3-10-17(14)18/h2-4,6-7,9-10,12-13,19-20H,5,8,11H2,1H3", "smiles": "CC(c1cccc(c1)O)NCCCc1ccccc1Cl"}, {"compound_id": 3209469, "pref_name": "METHYL TRANS-2-METHYLCYCLOHEXANECARBOXYLATE", "inchikey": "OKLPIZJSDADMHA-HTQZYQBOSA-N", "inchi": "InChI=1S/C9H16O2/c1-7-5-3-4-6-8(7)9(10)11-2/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1", "smiles": "COC(=O)[C@@H]1CCCC[C@H]1C"}, {"compound_id": 3230560, "pref_name": "1,3-BIS(HYDROXYMETHYL)CYCLOHEXANE", "inchikey": "LUSFFPXRDZKBMF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c9-5-7-2-1-3-8(4-7)6-10/h7-10H,1-6H2", "smiles": "OCC1CCCC(CO)C1"}, {"compound_id": 3441670, "pref_name": "CARBAMIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,HEXYL ESTER", "inchikey": "FZIFRWXZEYVCBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O3S/c1-2-3-4-5-6-16-10(15)11-9(14)8-7-17-13-12-8/h7H,2-6H2,1H3,(H,11,14,15)", "smiles": "CCCCCCOC(=O)NC(=O)c1csnn1"}, {"compound_id": 3236363, "pref_name": "UNDECANE-1,2-DIOL", "inchikey": "BUMVVNKGNPPUME-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O2/c1-2-3-4-5-6-7-8-9-11(13)10-12/h11-13H,2-10H2,1H3", "smiles": "OCC(O)CCCCCCCCC"}, {"compound_id": 3229035, "pref_name": "TOMOXIPROLE", "inchikey": "ZFRQMIPKEPUCBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O/c1-13(2)18-12-15-6-4-5-7-17(15)19-20(18)23-21(22-19)14-8-10-16(24-3)11-9-14/h4-13H,1-3H3,(H,22,23)", "smiles": "COc1ccc(cc1)c2[nH]c3c4ccccc4cc(C(C)C)c3n2"}, {"compound_id": 3457286, "pref_name": "EMAMECTIN BENZOATE", "inchikey": "GCKZANITAMOIAR-HTNYPPKVSA-N", "inchi": "InChI=1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44?,45-,46+,48+,49+;/m0./s1", "smiles": "CC[C@H](C)C1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@H](NC)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C.OC(=O)c8ccccc8"}, {"compound_id": 3230045, "pref_name": "BIS(TRICHLOROMETHYL)MERCURY", "inchikey": "MHPVYDSEDMUGIA-UHFFFAOYSA-N", "inchi": "InChI=1/2CCl3.Hg/c2*2-1(3)4;/rC2Cl6Hg/c3-1(4,5)9-2(6,7)8", "smiles": "ClC(Cl)(Cl)[Hg]C(Cl)(Cl)Cl"}, {"compound_id": 3447396, "pref_name": "N-BENZYL-4-ETHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "BARRIBQCPYQLGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13F3N4/c1-2-10-18-11(13(14,15)16)20-12(19-10)17-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,17,18,19,20)", "smiles": "CCc1nc(NCc2ccccc2)nc(n1)C(F)(F)F"}, {"compound_id": 3234252, "pref_name": "3-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)METHACRYLALDEHYDE", "inchikey": "LAGYWBZWJKHOOJ-NTMALXAHSA-N", "inchi": "InChI=1/C13H20O/c1-10(9-14)8-12-11(2)6-5-7-13(12,3)4/h6,8-9,12H,5,7H2,1-4H3", "smiles": 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"inchi": "InChI=1S/C12H8O4/c1-14-10-6-12(13)16-11-5-9-7(2-3-15-9)4-8(10)11/h2-6H,1H3", "smiles": "COc1cc(=O)oc2c1cc1ccoc1c2"}, {"compound_id": 3205477, "pref_name": "OCTADECAMETHYLOCTASILOXANE", "inchikey": "VWGDPBQTSZDFMX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H54O7Si8/c1-26(2,3)19-28(7,8)21-30(11,12)23-32(15,16)25-33(17,18)24-31(13,14)22-29(9,10)20-27(4,5)6/h1-18H3", "smiles": "O([Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C)[Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C"}, {"compound_id": 3445123, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 3,4-DICHLOROBENZOATE", "inchikey": "NZABYUMWKMPSBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl2NO4/c18-13-6-5-10(9-14(13)19)17(23)24-8-7-20-15(21)11-3-1-2-4-12(11)16(20)22/h1-6,9H,7-8H2", "smiles": "Clc1ccc(cc1Cl)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3220320, "pref_name": "1,1'-BIPHENYL, 4-PHENOXY-", "inchikey": "GPOYJVWXGJBMOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O/c1-3-7-15(8-4-1)16-11-13-18(14-12-16)19-17-9-5-2-6-10-17/h1-14H", "smiles": "O(c1ccccc1)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3255513, "pref_name": "2,2,2-TRICHLORO-1-PHENYLETHYL ISOBUTYRATE", "inchikey": "WPPIDRMGMMPCMO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13Cl3O2/c1-8(2)11(16)17-10(12(13,14)15)9-6-4-3-5-7-9/h3-8,10H,1-2H3", "smiles": "O=C(OC(C=1C=CC=CC1)C(Cl)(Cl)Cl)C(C)C"}, {"compound_id": 3210080, "pref_name": "2,4-DICHLOROBENZENETHIOL", "inchikey": "FGBVJFREPSJSNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2S/c7-4-1-2-6(9)5(8)3-4/h1-3,9H", "smiles": "[S-]c1c(Cl)cc(Cl)cc1"}, {"compound_id": 3208257, "pref_name": "NADOXOLOL", "inchikey": "UPZVYDSBLFNMLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2,(H2,15,16)", "smiles": "ONC(=N)CC(O)COc1cccc2ccccc12"}, {"compound_id": 2321869, "pref_name": "MEDROGESTONE", "inchikey": "HCFSGRMEEXUOSS-JXEXPEPMSA-N", "inchi": "InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1", "smiles": "CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3198422, "pref_name": "4-(3-PHENYLPROPYL)PIPERIDINE", "inchikey": "HASRFXGIJALRRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N/c1-2-5-13(6-3-1)7-4-8-14-9-11-15-12-10-14/h1-3,5-6,14-15H,4,7-12H2", "smiles": "C(CC1CCNCC1)Cc1ccccc1"}, {"compound_id": 3460927, "pref_name": "4,5-DIMETHOXYCANTHIN-6-ONE", "inchikey": "ATONBUGCNDSBBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3", "smiles": "COC1=C(OC)c2nccc3c4ccccc4n(C1=O)c23"}, {"compound_id": 3454312, "pref_name": "9-CARBOXY-1-(METHYLTHIO)-4-OXONONAN-3-AMINIUM CHLORIDE", "inchikey": "IRNSYFPIRXAVBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO3S.ClH/c1-16-8-7-9(12)10(13)5-3-2-4-6-11(14)15;/h9H,2-8,12H2,1H3,(H,14,15);1H", "smiles": "Cl.CSCCC(N)C(=O)CCCCCC(=O)O"}, {"compound_id": 3259755, "pref_name": "7-HYDROXYCOUMARIN-3-(N-(2-HYDROXYETHYL))CARBOXAMIDE", "inchikey": "MFDHNLFEBWFUKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO5/c14-4-3-13-11(16)9-5-7-1-2-8(15)6-10(7)18-12(9)17/h1-2,5-6,14-15H,3-4H2,(H,13,16)", "smiles": "OCCNC(=O)c1cc2ccc(O)cc2oc1=O"}, {"compound_id": 3254430, "pref_name": "2-PROPENOIC ACID, 2-CYANO-3-ETHOXY-, ETHYL ESTER", "inchikey": "KTMGNAIGXYODKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3/c1-3-11-6-7(5-9)8(10)12-4-2/h6H,3-4H2,1-2H3", "smiles": "CCOC=C(C#N)C(=O)OCC"}, {"compound_id": 2131766, "pref_name": "(-)-EPICATECHIN", "inchikey": "PFTAWBLQPZVEMU-UKRRQHHQSA-N", "inchi": "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1", "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2"}, {"compound_id": 3222536, "pref_name": "ZINC ISODECANOATE", "inchikey": "NUKJYCXSQCTWBK-UHFFFAOYSA-L", "inchi": "InChI=1S/2C10H20O2.Zn/c2*1-9(2)7-5-3-4-6-8-10(11)12;/h2*9H,3-8H2,1-2H3,(H,11,12);/q;;+2/p-2", "smiles": "[Zn++].CC(C)CCCCCCC([O-])=O.CC(C)CCCCCCC([O-])=O"}, {"compound_id": 3445628, "pref_name": "7-(2-(BUTYLAMINO)ETHOXY)-5-HYDROXY-2-PHENYL-4HCHROMEN-4-ONE", "inchikey": "SVUVLEQILUJWMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO4/c1-2-3-9-22-10-11-25-16-12-17(23)21-18(24)14-19(26-20(21)13-16)15-7-5-4-6-8-15/h4-8,12-14,22-23H,2-3,9-11H2,1H3", "smiles": "CCCCNCCOc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3211598, "pref_name": "MEVALONIC ACID", "inchikey": "KJTLQQUUPVSXIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)", "smiles": "CC(CCO)(CC(=O)O)O"}, {"compound_id": 3239075, "pref_name": "4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-N,N-DIETHYL-M-TOLUIDINE", "inchikey": "PTJPMIIZEXPUBE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18BrN5O4/c1-4-21(5-2)12-6-7-15(11(3)8-12)19-20-17-14(18)9-13(22(24)25)10-16(17)23(26)27/h6-10H,4-5H2,1-3H3", "smiles": "O=[N+]([O-])C1=CC(Br)=C(N=NC2=CC=C(C=C2C)N(CC)CC)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3441840, "pref_name": "5'-(3-BUTEN-1-YNYL)-2,2'-BITHIOPHENE", "inchikey": "GWAIEOFEEWQORO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2", "smiles": "C=CC#Cc1ccc(s1)c2cccs2"}, {"compound_id": 3207400, "pref_name": "BUTANOIC ACID, 3-METHYL-, (2E)-2-HEXEN-1-YL ESTER", "inchikey": "SAVRWHQEMHIAEB-VOTSOKGWSA-N", "inchi": "InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+", "smiles": "CCC/C=C/COC(=O)CC(C)C"}, {"compound_id": 3208691, "pref_name": "ETHYL 3-(TRIETHOXYSILYL)PROPYLCARBAMATE", "inchikey": "MVUXVDIFQSGECB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27NO5Si/c1-5-15-12(14)13-10-9-11-19(16-6-2,17-7-3)18-8-4/h5-11H2,1-4H3,(H,13,14)", "smiles": "O=C(OCC)NCCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3244113, "pref_name": "SODIUM PEROXIDE", "inchikey": "PFUVRDFDKPNGAV-UHFFFAOYSA-N", "inchi": "InChI=1S/2Na.O2/c;;1-2/q2*+1;-2", "smiles": "[Na]OO[Na]"}, {"compound_id": 3431768, "pref_name": "4-(2-(4-(METHYLSULFONYL)PHENYL)-1-PHENYLBUT-1-ENYL)PHENOL ", "inchikey": "NCYNUGBKDQITPZ-FCQUAONHSA-N", "inchi": "InChI=1S/C23H22O3S/c1-3-22(17-11-15-21(16-12-17)27(2,25)26)23(18-7-5-4-6-8-18)19-9-13-20(24)14-10-19/h4-16,24H,3H2,1-2H3/b23-22-", "smiles": "CC\\C(=C(/c1ccccc1)\\c2ccc(O)cc2)\\c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3428155, "pref_name": "N-(5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)PROPANE-2-SULFONAMIDE ", "inchikey": "NAUFGSSPDIYNFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O2S/c1-11(2)22(20,21)19-15-8-4-5-12-13(15)6-3-7-14(12)16-9-17-10-18-16/h4-5,8-11,14,19H,3,6-7H2,1-2H3,(H,17,18)", "smiles": "CC(C)S(=O)(=O)Nc1cccc2C(CCCc12)c3c[nH]cn3"}, {"compound_id": 3208377, "pref_name": "PROPANAL, 3-HYDROXY-2,2-DIMETHYL-", "inchikey": "JJMOMMLADQPZNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3", "smiles": "CC(C)(CO)C=O"}, {"compound_id": 3443002, "pref_name": "1-(2,6-DIFLUOROPHENYL)-7-(3,5-DIMETHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "KZFRYBIISUGAGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F2N3O3/c1-12-9-26(10-13(2)25-12)14-6-7-15-19(8-14)27(11-16(21(15)28)22(29)30)20-17(23)4-3-5-18(20)24/h3-8,11-13,25H,9-10H2,1-2H3,(H,29,30)", "smiles": "CC1CN(CC(C)N1)c2ccc3C(=O)C(=CN(c3c2)c4c(F)cccc4F)C(=O)O"}, {"compound_id": 3243358, "pref_name": "2-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECYL)AMINO)ETHANOL", "inchikey": "AFNLZEWJLHEBLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F17NO/c13-5(14,1-2-30-3-4-31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h30-31H,1-4H2", "smiles": "OCCNCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3244968, "pref_name": "AZAMETHONIUM BROMIDE", "inchikey": "UPCIBFUJJLCOQG-UHFFFAOYSA-L", "inchi": "InChI=1/C13H33N3.2BrH/c1-8-15(4,5)12-10-14(3)11-13-16(6,7)9-2;;/h8-13H2,1-7H3;2*1H/q+2;;/p-2", "smiles": "[Br-].[Br-].N(C)(CC[N+](C)(C)CC)CC[N+](C)(C)CC"}, {"compound_id": 3261033, "pref_name": "CEFTEZOLE", "inchikey": "DZMVCVMFETWNIU-LDYMZIIASA-N", "inchi": "InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1", "smiles": "c1nnnn1CC(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSc4nncs4)C(=O)O"}, {"compound_id": 3443422, "pref_name": "3-(4-NITROPHENYL)-4H-INDENO[1,2-C][1,2]ISOXAZOL-4-ONE", "inchikey": "OYQPQNZYGSEGQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8N2O4/c19-15-12-4-2-1-3-11(12)14-13(15)16(22-17-14)9-5-7-10(8-6-9)18(20)21/h1-8H", "smiles": "[O-][N+](=O)c1ccc(cc1)c2onc3c4ccccc4C(=O)c23"}, {"compound_id": 3209649, "pref_name": "1,1-DICHLORO-1,2,2-TRIFLUOROETHANE", "inchikey": "AFTSHZRGGNMLHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HCl2F3/c3-2(4,7)1(5)6/h1H", "smiles": "FC(F)C(F)(Cl)Cl"}, {"compound_id": 3215634, "pref_name": "NIVIMEDONE", "inchikey": "KMQFWCXRCDQFFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO4/c1-5-3-7-8(4-6(5)2)11(14)9(10(7)13)12(15)16/h3-4,9H,1-2H3", "smiles": "[Na+].Cc1cc2C(=O)[C-](C(=O)c2cc1C)[N+]([O-])=O"}, {"compound_id": 3441015, "pref_name": "METHYL 3-(4-BUTYLOXYPHENYL)PROPANOATE", "inchikey": "XILPQOSBIMBSMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O3/c1-3-4-11-17-13-8-5-12(6-9-13)7-10-14(15)16-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3", "smiles": "CCCCOc1ccc(CCC(=O)OC)cc1"}, {"compound_id": 3207059, "pref_name": "METHYLPHOSPHINIC ACID", "inchikey": "BCDIWLCKOCHCIH-UHFFFAOYSA-N", "inchi": "InChI=1/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)", "smiles": "O=P(O)C"}, {"compound_id": 3261871, "pref_name": "BENZENESULFONAMIDE, 4-METHYL-N-(METHYLSULFONYL)-", "inchikey": "UOPITUDDUGJACT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO4S2/c1-7-3-5-8(6-4-7)15(12,13)9-14(2,10)11/h3-6,9H,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)NS(C)(=O)=O"}, {"compound_id": 3221803, "pref_name": "PHENOL, 4,4'-IMINOBIS-", "inchikey": "YRUPBAWWCPVHFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,13-15H", "smiles": "Oc1ccc(Nc2ccc(O)cc2)cc1"}, {"compound_id": 3231492, "pref_name": "1-OCTADECANAMINIUM, N,N-DIMETHYL-N-OCTADECYL-, (SP-4-2)-[29H,31H-PHTHALOCYANINE-2-SULFONATO(3-)-?N29,?N30,?N31,?N32]CUPRATE(1-) (1:1)", "inchikey": "IPHJYJHJDIGARM-UHFFFAOYSA-M", "inchi": "InChI=1S/C38H80N.C32H16N8O3S.Cu/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32;/h5-38H2,1-4H3;1-15H,(H-2,33,34,35,36,37,38,39,40,41,42,43);/q+1;-2;+2/p-1", "smiles": "[Cu++].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[O-]S(=O)(=O)C1=CC=C2C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C5N=C(N=C([N-]3)C2=C1)C1=CC=CC=C51)C1=CC=CC=C41"}, {"compound_id": 3209414, "pref_name": "CHLORPYRIFOS-METHYL", "inchikey": "HRBKVYFZANMGRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3", "smiles": "Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1"}, {"compound_id": 3251053, "pref_name": "CHONDOCURINE", "inchikey": "NGZXDRGWBULKFA-WUFINQPMSA-N", "inchi": "InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1", "smiles": "COc1cc2c3[C@@H](Cc4cc(Oc5cc6c(CCN(C)[C@H]6Cc6ccc(Oc3c1O)cc6)cc5OC)c(O)cc4)N(C)CC2"}, {"compound_id": 3438720, "pref_name": "7-METHOXY-4-{[(4-METHYL-2-OXO-2H-CHROMEN-7-YL)AMINO]METHYL}-2H-CHROMEN-2-ONE", "inchikey": "OLVZOZFMWHWDQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO5/c1-12-7-20(23)26-18-9-14(3-5-16(12)18)22-11-13-8-21(24)27-19-10-15(25-2)4-6-17(13)19/h3-10,22H,11H2,1-2H3", "smiles": "COc1ccc2C(=CC(=O)Oc2c1)CNc3ccc4C(=CC(=O)Oc4c3)C"}, {"compound_id": 3211458, "pref_name": "3-[ETHYL[3-METHYL-4-[(5-NITROTHIAZOL-2-YL)AZO]PHENYL]AMINO]PROPANE-1,2-DIOL", "inchikey": "COCWIIAFGQLMGS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19N5O4S/c1-3-19(8-12(22)9-21)11-4-5-13(10(2)6-11)17-18-15-16-7-14(25-15)20(23)24/h4-7,12,21-22H,3,8-9H2,1-2H3", "smiles": "O=[N+]([O-])C=1SC(N=NC2=CC=C(C=C2C)N(CC)CC(O)CO)=NC1"}, {"compound_id": 3209913, "pref_name": "N-(4-METHYL-3-NITROPHENYL)ACETAMIDE", "inchikey": "XYTSBFSNPUGBIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3/c1-6-3-4-8(10-7(2)12)5-9(6)11(13)14/h3-5H,1-2H3,(H,10,12)", "smiles": "CC(=O)Nc1cc(c(C)cc1)[N+](=O)[O-]"}, {"compound_id": 3451227, "pref_name": "2-PHENYL-3-[2-(PHENYLAMINO)ETHYLAMINO]QUINAZOLIN-4(3H)-ONE", "inchikey": "WGHLNERBECDVJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O/c27-22-19-13-7-8-14-20(19)25-21(17-9-3-1-4-10-17)26(22)24-16-15-23-18-11-5-2-6-12-18/h1-14,23-24H,15-16H2", "smiles": "O=C1N(NCCNc2ccccc2)C(=Nc3ccccc13)c4ccccc4"}, {"compound_id": 3215166, "pref_name": "CYCLOHEXANAMINE, N-CHLORO-", "inchikey": "SJGFVFYSANQLLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12ClN/c7-8-6-4-2-1-3-5-6/h6,8H,1-5H2", "smiles": "ClNC1CCCCC1"}, {"compound_id": 3427054, "pref_name": "2-ACETYL-8-METHOXY-QUINOLINE-5-CARBOXYLIC ACID (3,5-DICHLORO-PYRIDIN-4-YL)-AMIDE ", "inchikey": "WKYYZUHPXHDIQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl2N3O3/c1-9(24)14-5-3-10-11(4-6-15(26-2)16(10)22-14)18(25)23-17-12(19)7-21-8-13(17)20/h3-8H,1-2H3,(H,21,23,25)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3ccc(nc13)C(=O)C"}, {"compound_id": 2125106, "pref_name": "QUETIAPINE FUMARATE", "inchikey": "ZTHJULTYCAQOIJ-WXXKFALUSA-N", "inchi": "InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+", "smiles": "O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1"}, {"compound_id": 3229307, "pref_name": "P-ISOPROPYL-\u00df-METHYLPHENETHYL ALCOHOL", "inchikey": "DGWSPUSOJBEVIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-9(2)11-4-6-12(7-5-11)10(3)8-13/h4-7,9-10,13H,8H2,1-3H3", "smiles": "OCC(C1=CC=C(C=C1)C(C)C)C"}, {"compound_id": 3217532, "pref_name": "METOPROLOL ACID", "inchikey": "PUQIRTNPJRFRCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)", "smiles": "CC(C)NCC(O)COc1ccc(cc1)CC(=O)O"}, {"compound_id": 3430243, "pref_name": "MECOPROP", "inchikey": "WNTGYJSOUMFZEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)", "smiles": "CC(Oc1ccc(Cl)cc1C)C(=O)O"}, {"compound_id": 3237007, "pref_name": "2,3,3',4,4',5,5',6-OCTACHLOROBIPHENYL", "inchikey": "VXXBCDUYUQKWCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl8/c13-4-1-3(2-5(14)7(4)15)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl"}, {"compound_id": 3233374, "pref_name": "BAETA", "inchikey": "SLVOVFVZZFUEAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)", "smiles": "OC(=O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O"}, {"compound_id": 3239331, "pref_name": "(PERFLUOROHEXADECYL)HEXADECANE", "inchikey": "WUEFAVOYPVTDCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H33F33/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(33,34)18(35,36)19(37,38)20(39,40)21(41,42)22(43,44)23(45,46)24(47,48)25(49,50)26(51,52)27(53,54)28(55,56)29(57,58)30(59,60)31(61,62)32(63,64)65/h2-16H2,1H3", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCCCCCC"}, {"compound_id": 3215276, "pref_name": "3,4,5,6-TETRACHLOROPYRIDINE-2-CARBOXYLIC ACID", "inchikey": "GXFRQLQUKBSYQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HCl4NO2/c7-1-2(8)4(6(12)13)11-5(10)3(1)9/h(H,12,13)", "smiles": "OC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3217926, "pref_name": "CHLORODIMETHYL SULFIDE", "inchikey": "JWMLCCRPDOIBAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5ClS/c1-4-2-3/h2H2,1H3", "smiles": "CSCCl"}, {"compound_id": 3458044, "pref_name": "(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S)-32-((1H-INDOL-3-YL)METHYL)-47-AMINO-2,11,26-TRIS(4-AMINOBUTYL)-20-BENZYL-17,38-DI-SEC-BUTYL-5,14-BIS(3-GUANIDINOPROPYL)-44-((R)-1-HYDROXYETHYL)-48-(4-HYDROXYPHENYL)-8-ISOBUTYL-29-ISOPROPYL-23,35,41-TRIMETHYL-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-PENTADECAOXO-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-PENTADECAAZAOCTATETRACONTAN-1-OIC ACID", "inchikey": "NJZCSMLWKACBFC-LYOOXIAJSA-N", "inchi": "InChI=1S/C95H154N26O19/c1-13-53(7)75(119-80(126)57(11)109-92(138)77(58(12)122)121-81(127)64(99)47-60-37-39-62(123)40-38-60)90(136)108-56(10)79(125)116-73(49-61-50-106-65-31-19-18-30-63(61)65)88(134)118-74(52(5)6)89(135)112-66(32-20-23-41-96)82(128)107-55(9)78(124)115-72(48-59-28-16-15-17-29-59)87(133)120-76(54(8)14-2)91(137)113-69(36-27-45-105-95(102)103)83(129)110-67(33-21-24-42-97)85(131)117-71(46-51(3)4)86(132)111-68(35-26-44-104-94(100)101)84(130)114-70(93(139)140)34-22-25-43-98/h15-19,28-31,37-40,50-58,64,66-77,106,122-123H,13-14,20-27,32-36,41-49,96-99H2,1-12H3,(H,107,128)(H,108,136)(H,109,138)(H,110,129)(H,111,132)(H,112,135)(H,113,137)(H,114,130)(H,115,124)(H,116,125)(H,117,131)(H,118,134)(H,119,126)(H,120,133)(H,121,127)(H,139,140)(H4,100,101,104)(H4,102,103,105)/t53-,54-,55-,56-,57-,58+,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O"}, {"compound_id": 2320884, "pref_name": "SDX-101", "inchikey": "NNYBQONXHNTVIJ-QGZVFWFLSA-N", "inchi": "InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m1/s1", "smiles": "CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O)OCC3"}, {"compound_id": 3247386, "pref_name": "N-ETHYL-2-NITRO-4-(TRIFLUOROMETHYL)ANILINE", "inchikey": "XGYBRXYMSSZKPY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9F3N2O2/c1-2-13-7-4-3-6(9(10,11)12)5-8(7)14(15)16/h3-5,13H,2H2,1H3", "smiles": "O=[N+]([O-])C1=CC(=CC=C1NCC)C(F)(F)F"}, {"compound_id": 3439115, "pref_name": "1-(4-CHLOROPHENYL)-5-(2,4-DIMETHOXYPHENYL)-4-PHENYL-1HPYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "JOBOKZAOWYUCHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClN2O4/c1-30-18-12-13-19(20(14-18)31-2)23-21(15-6-4-3-5-7-15)22(24(28)29)26-27(23)17-10-8-16(25)9-11-17/h3-14H,1-2H3,(H,28,29)", "smiles": "COc1ccc(c(OC)c1)c2c(c3ccccc3)c(nn2c4ccc(Cl)cc4)C(=O)O"}, {"compound_id": 3209899, "pref_name": "1,12-DICHLORODODECANE", "inchikey": "RNXPZVYZVHJVHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24Cl2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-12H2", "smiles": "ClCCCCCCCCCCCCCl"}, {"compound_id": 3207582, "pref_name": "5-METHYL-2-THIOURIDINE", "inchikey": "SNNBPMAXGYBMHM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)", "smiles": "O=C1NC(=S)N(C=C1C)C2OC(CO)C(O)C2O"}, {"compound_id": 3209671, "pref_name": "2-(2,4-DICHLOROPHENOXY)ETHYL HYDROGEN SULFATE", "inchikey": "HJEINPVZRDJRBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2O5S/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)", "smiles": "OS(=O)(=O)OCCOc1ccc(Cl)cc1Cl"}, {"compound_id": 3207551, "pref_name": "1,1-DICHLORO-2,2-BIS(4-METHOXYPHENYL)ETHANE", "inchikey": "RBEICLNUPBZRMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16Cl2O2/c1-19-13-7-3-11(4-8-13)15(16(17)18)12-5-9-14(20-2)10-6-12/h3-10,15-16H,1-2H3", "smiles": "COC1=CC=C(C=C1)C(C(Cl)Cl)C1=CC=C(OC)C=C1"}, {"compound_id": 3428665, "pref_name": "(E)-3-(2,4-DIMETHOXYPHENYL)-1-PHENYLPROP-2-EN-1-ONE ", "inchikey": "WIVAGKMXNMVMFC-PKNBQFBNSA-N", "inchi": "InChI=1S/C17H16O3/c1-19-15-10-8-14(17(12-15)20-2)9-11-16(18)13-6-4-3-5-7-13/h3-12H,1-2H3/b11-9+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccccc2)c(OC)c1"}, {"compound_id": 3218664, "pref_name": "EPINEPHRINE BORATE", "inchikey": "ZNMXKJDERFMXNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12BNO4/c1-11-5-7(12)6-2-3-8-9(4-6)15-10(13)14-8/h2-4,7,11-13H,5H2,1H3", "smiles": "CNCC(O)c1ccc2OB(O)Oc2c1"}, {"compound_id": 3209422, "pref_name": "DODECANEDIOIC ACID, DIISOTRIDECYL ESTER", "inchikey": "XLXMYOUBZINZAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H74O4/c1-35(2)29-23-17-11-7-9-15-21-27-33-41-37(39)31-25-19-13-5-6-14-20-26-32-38(40)42-34-28-22-16-10-8-12-18-24-30-36(3)4/h35-36H,5-34H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3246339, "pref_name": "3,4,5,6-TETRACHLOROPYRIDINE-2-CARBONITRILE", "inchikey": "KFPBGJYBKSQIAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Cl4N2/c7-3-2(1-11)12-6(10)5(9)4(3)8", "smiles": "Clc1nc(C#N)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3218333, "pref_name": "2,5-DIMETHYL-3-(3-SULPHONATOPROPYL)BENZOTHIAZOLIUM", "inchikey": "RHVVCHULMIKELS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NO3S2/c1-9-4-5-12-11(8-9)13(10(2)17-12)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3", "smiles": "O=S(=O)([O-])CCC[N+]=1C=2C=C(C=CC2SC1C)C"}, {"compound_id": 3251295, "pref_name": "IMIRESTAT", "inchikey": "QCCHBHSAIQIQGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8F2N2O2/c16-7-1-3-9-10-4-2-8(17)6-12(10)15(11(9)5-7)13(20)18-14(21)19-15/h1-6H,(H2,18,19,20,21)", "smiles": "Fc1ccc2c3ccc(F)cc3C4(NC(=O)NC4=O)c2c1"}, {"compound_id": 3442457, "pref_name": "ETHYL 3-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-7-METHYL-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "MNBUPXGEFXKRIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClF3N5O3/c1-3-27-13(25)11-7(2)21-24-12(11)20-22-23(14(24)26)10-5-4-8(16)6-9(10)15(17,18)19/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)nn2C(=O)N(N=Nc12)c3ccc(Cl)cc3C(F)(F)F"}, {"compound_id": 3448936, "pref_name": "2-ALLYL-1-(ALLYLOXY)-4-BUTOXYBENZENE", "inchikey": "LCFDPNWRLYJFDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O2/c1-4-7-12-17-15-9-10-16(18-11-6-3)14(13-15)8-5-2/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3", "smiles": "CCCCOc1ccc(OCC=C)c(CC=C)c1"}, {"compound_id": 3443526, "pref_name": "5-AMINO-2-BENZOYLBENZOIC ACID", "inchikey": "ZDLMIZMSCMTDOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO3/c15-10-6-7-11(12(8-10)14(17)18)13(16)9-4-2-1-3-5-9/h1-8H,15H2,(H,17,18)", "smiles": "Nc1ccc(C(=O)c2ccccc2)c(c1)C(=O)O"}, {"compound_id": 3195942, "pref_name": "BENZENEMETHANAMINE, 3-METHOXY- (9CI)", "inchikey": "GRRIMVWABNHKBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3", "smiles": "COc1cccc(CN)c1"}, {"compound_id": 2321085, "pref_name": "TUBOCURARINE", "inchikey": "JFJZZMVDLULRGK-URLMMPGGSA-O", "inchi": "InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1", "smiles": "COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C"}, {"compound_id": 3456659, "pref_name": "3-(2,5-DIMETHYLPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "JKRYKEMMYIKOOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3OS/c1-7-3-4-8(2)9(5-7)16-6-10(15)11(12,13)14/h3-5H,6H2,1-2H3", "smiles": "Cc1ccc(C)c(SCC(=O)C(F)(F)F)c1"}, {"compound_id": 3444340, "pref_name": "1-(2,4-DINITROPHENYL)-2-((E)-4-PHENYLBUT-3-EN-2-YLIDENE)HYDRAZINE", "inchikey": "IBKAGWRDYUUHDR-VGMCZUJFSA-N", "inchi": "InChI=1S/C16H14N4O4/c1-12(7-8-13-5-3-2-4-6-13)17-18-15-10-9-14(19(21)22)11-16(15)20(23)24/h2-11,18H,1H3/b8-7+,17-12+", "smiles": "C\\C(=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])\\C=C\\c2ccccc2"}, {"compound_id": 3251422, "pref_name": "CYCLOHEXANOL", "inchikey": "HPXRVTGHNJAIIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2", "smiles": "OC1CCCCC1"}, {"compound_id": 3205623, "pref_name": "CYCLOHEPTANAMINE", "inchikey": "VXVVUHQULXCUPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N/c8-7-5-3-1-2-4-6-7/h7H,1-6,8H2", "smiles": "NC1CCCCCC1"}, {"compound_id": 3210421, "pref_name": "4,4'-[2,2,2-TRIFLUORO-1-(TRIFLUOROMETHYL)ETHYLIDENE]BISPHTHALIC ACID", "inchikey": "APXJLYIVOFARRM-UHFFFAOYSA-N", "inchi": "InChI=1/C19H10F6O8/c20-18(21,22)17(19(23,24)25,7-1-3-9(13(26)27)11(5-7)15(30)31)8-2-4-10(14(28)29)12(6-8)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)", "smiles": "O=C(O)C1=CC=C(C=C1C(=O)O)C(C2=CC=C(C(=O)O)C(=C2)C(=O)O)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3210529, "pref_name": "LEPTANTHINE", "inchikey": "GXIRVRAYFXJIRQ-CGEWXTDFSA-N", "inchi": "InChI=1S/C15H25NO6/c1-9(17)15(21,14(2,3)20)13(19)22-8-10-4-6-16-7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+/m1/s1", "smiles": "C[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)(C(C)(C)O)O)O"}, {"compound_id": 3256289, "pref_name": "C-CURARINE", "inchikey": "DWELRYDMYVJVSL-GQBJSJAWSA-N", "inchi": "InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5+,26-6+", "smiles": "[H]C(C)=C1C[N+]2(C)CCC34C2CC1C1=CN2C5=CC=CC=C5C56CC[N+]7(C)CC(=C([H])C)C(CC57)C5=CN(C7=CC=CC=C37)C41OC265"}, {"compound_id": 3207913, "pref_name": "IMIDAZOL-4-YLMETHANOL HYDROCHLORIDE", "inchikey": "WFNASTYGEKUMIY-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6N2O.ClH/c7-2-4-1-5-3-6-4;/h1,3,7H,2H2,(H,5,6);1H", "smiles": "Cl.OCC=1N=CNC1"}, {"compound_id": 3455461, "pref_name": "N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)-N-(3-NITROPHENYL)ACETAMIDE", "inchikey": "XNIBFPUVFRGWGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F3N3O5/c1-8-12(14(15,16)17)18-25-13(8)24-7-11(21)19(2)9-4-3-5-10(6-9)20(22)23/h3-6H,7H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3259129, "pref_name": "(1-METHYL-1-PHENYLETHYL)PHENOL", "inchikey": "PARGHORKDQHVPM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16O/c1-15(2,12-7-4-3-5-8-12)13-9-6-10-14(16)11-13/h3-11,16H,1-2H3", "smiles": "OC1=CC=CC(=C1)C(C=2C=CC=CC2)(C)C"}, {"compound_id": 3224940, "pref_name": "ESCULETIN", "inchikey": "ILEDWLMCKZNDJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H", "smiles": "Oc1cc2ccc(=O)oc2cc1O"}, {"compound_id": 3209349, "pref_name": "BENZENETHIOL, 2-METHOXY-", "inchikey": "DSCJETUEDFKYGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3", "smiles": "COc1c(S)cccc1"}, {"compound_id": 3210505, "pref_name": "PENTAMYCIN", "inchikey": "AGJUUQSLGVCRQA-DBHIOOTNSA-N", "inchi": "InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+", "smiles": "CCCCCC(C1C(CC(CC(CC(CC(CC(C(C(/C(=C/C=C/C=C/C=C/C=C/C(C(OC1=O)C)O)/C)O)O)O)O)O)O)O)O)O"}, {"compound_id": 2319585, "pref_name": "SILVER", "inchikey": "FOIXSVOLVBLSDH-UHFFFAOYSA-N", "inchi": "InChI=1S/Ag/q+1", "smiles": "[Ag+]"}, {"compound_id": 3256966, "pref_name": "(2S,3S,4S,5R)-6-[(2R)-2-(3-FLUORO-4-PHENYLPHENYL)PROPANOYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "PLPQBSOCUVSKTP-WZDVMJGVSA-N", "inchi": "InChI=1S/C21H21FO8/c1-10(12-7-8-13(14(22)9-12)11-5-3-2-4-6-11)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h2-10,15-18,21,23-25H,1H3,(H,26,27)/t10-,15+,16+,17-,18+,21?/m1/s1", "smiles": "C[C@H](c1ccc(c2ccccc2)c(c1)F)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2320391, "pref_name": "SCH-900776", "inchikey": "GMIZZEXBPRLVIV-SECBINFHSA-N", "inchi": "InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1", "smiles": "Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1"}, {"compound_id": 3251398, "pref_name": "TERRITREM B", "inchikey": "PBXNNDFKPQPJBB-VJLHXPKFSA-N", "inchi": "InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1", "smiles": "COC1=CC(=CC(OC)=C1OC)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]34C)O2)C(=O)O1"}, {"compound_id": 3261776, "pref_name": "1-METHYL-4-ISOPROPENYLCYCLOHEXAN-3-YL ACETATE.", "inchikey": "HLHIVJRLODSUCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m1/s1", "smiles": "C[C@@H]1CC[C@H]([C@@H](C1)OC(C)=O)C(C)=C"}, {"compound_id": 3210924, "pref_name": "ALANYLTYROSINE", "inchikey": "ALZVPLKYDKJKQU-XVKPBYJWSA-N", "inchi": "InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1", "smiles": "O=C(O)C(NC(=O)C(N)C)Cc1ccc(O)cc1"}, {"compound_id": 3244592, "pref_name": "NEPINALONE", "inchikey": "RVXGRCNWGOHSDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3", "smiles": "CC1(CCN2CCCCC2)C(=O)CCc3ccccc13"}, {"compound_id": 3216534, "pref_name": "METHYL 2-[4-(2-METHYLPROPYL)PHENYL]PROPANOATE", "inchikey": "YNZYUHPFNYBBFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3", "smiles": "COC(=O)C(C)c1ccc(CC(C)C)cc1"}, {"compound_id": 3432262, "pref_name": "SID17406965 ", "inchikey": "IOPGXSXLWGSTSZ-CMDGGOBGSA-N", "inchi": "InChI=1S/C16H11ClN2O/c17-12-5-3-4-11(10-12)8-9-15(20)16-18-13-6-1-2-7-14(13)19-16/h1-10H,(H,18,19)/b9-8+", "smiles": "Clc1cccc(\\C=C\\C(=O)c2nc3ccccc3[nH]2)c1"}, {"compound_id": 3427883, "pref_name": "5-(2-CHLORO-4-FLUOROPHENYL)-1-(2,6-DICHLOROPHENYL)-7-METHOXY-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE ", "inchikey": "RIMLYRVNLFQJAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Cl3FN2O2/c1-29-12-8-14(13-6-5-11(25)7-18(13)24)15-10-26-21(28)27(19(15)9-12)20-16(22)3-2-4-17(20)23/h2-9H,10H2,1H3,(H,26,28)", "smiles": "COc1cc2N(C(=O)NCc2c(c1)c3ccc(F)cc3Cl)c4c(Cl)cccc4Cl"}, {"compound_id": 3430838, "pref_name": "6-HYDROXYKAEMPFEROL", "inchikey": "LFPHMXIOQBBTSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)15-14(21)13(20)10-9(22-15)5-8(17)11(18)12(10)19/h1-5,16-19,21H", "smiles": "OC1=C(Oc2cc(O)c(O)c(O)c2C1=O)c3ccc(O)cc3"}, {"compound_id": 3203254, "pref_name": "DISODIUM 4-[(2,4-DIHYDROXYPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "KBLGETIFHKVSQU-UHFFFAOYSA-L", "inchi": "InChI=1/C16H12N2O9S2.2Na/c19-9-1-2-12(14(20)5-9)17-18-13-6-10(28(22,23)24)3-8-4-11(29(25,26)27)7-15(21)16(8)13;;/h1-7,19-21H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Oc3cc(O)ccc3N=Nc2cc(cc1cc(cc(O)c12)S([O-])(=O)=O)S([O-])(=O)=O"}, {"compound_id": 3233212, "pref_name": "HECOGENINTETRAGLUCOSIDE", "inchikey": "IXUNZKARBRITGN-WVTRVWQVSA-N", "inchi": "InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)28(14-51)67-46)42(35(58)29(15-52)68-47)71-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49-,50-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1"}, {"compound_id": 3432274, "pref_name": "CETIRIZINE DIHYDROCHLORIDE", "inchikey": "PGLIUCLTXOYQMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H", "smiles": "Cl.Cl.OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3"}, {"compound_id": 3257760, "pref_name": "N-TERT-BUTYLDIBENZYLAMINE", "inchikey": "PPFYOXKDKHANSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N/c1-18(2,3)19(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3", "smiles": "CC(C)(C)N(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3239618, "pref_name": "(2S,5S)-TROGLITAZONE", "inchikey": "GXPHKUHSUJUWKP-CYFREDJKSA-N", "inchi": "InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24-/m0/s1", "smiles": "Cc1c(C)c2c(CC[C@@](C)(COc3ccc(cc3)C[C@H]3C(=NC(=O)S3)O)O2)c(C)c1O"}, {"compound_id": 3260363, "pref_name": "METHYL (1S,3S,4R)-2-[(1R)-1-PHENYLETHYL]-2-AZABICYCLO[2.2.1]HEPT-5-ENE-3-CARBOXYLATE", "inchikey": "PWUWUKQPSOGOPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO2/c1-11(12-6-4-3-5-7-12)17-14-9-8-13(10-14)15(17)16(18)19-2/h3-9,11,13-15H,10H2,1-2H3", "smiles": "COC(=O)C1C2CC(C=C2)N1C(C)c1ccccc1"}, {"compound_id": 3256726, "pref_name": "3-(DIETHYLCARBAMOYL)BENZOIC ACID", "inchikey": "PXXLQQDIFVPNMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)", "smiles": "CCN(CC)C(=O)c1cccc(c1)C(O)=O"}, {"compound_id": 3237209, "pref_name": "N-METHYLTAURINE", "inchikey": "SUZRRICLUFMAQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NO3S/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)", "smiles": "CNCCS(O)(=O)=O"}, {"compound_id": 3210661, "pref_name": "CHOLIC ACID GLUCURONIDE", "inchikey": "RBLDVEUUCHVWMW-SXYQVCRBSA-N", "inchi": "InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3226632, "pref_name": "21-HYDROXYPREGN-4-ENE-3,20-DIONE 21-HEPTANOATE", "inchikey": "UNGDDFDVVHFRQA-FTIQDDARSA-N", "inchi": "InChI=1/C28H42O4/c1-4-5-6-7-8-26(31)32-18-25(30)24-12-11-22-21-10-9-19-17-20(29)13-15-27(19,2)23(21)14-16-28(22,24)3/h17,21-24H,4-16,18H2,1-3H3", "smiles": "O=C(OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)CCCCCC"}, {"compound_id": 3231830, "pref_name": "TRIBROMO-TRIHYDROXYLDIBENZOSULFOXIDE", "inchikey": "NHHKCMFSIWDPND-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3O5S/c13-7-1-5(2-8(14)11(7)17)21(19,20)6-3-9(15)12(18)10(16)4-6/h1-4,16-18H", "smiles": "Oc1cc(cc(Br)c1O)S(=O)(=O)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3259628, "pref_name": "EINECS 255-426-1", "inchikey": "GOUHVQUMGYNYPK-SHIROVHISA-N", "inchi": "InChI=1S/C66H58N8O18S4/c1-35-9-7-10-36(2)61(35)67-49-23-17-43-29-47(93(79,80)81)31-55(75)59(43)63(49)73-71-53-27-39(5)51(33-57(53)95(85,86)87)69-65(77)41-13-19-45(20-14-41)91-25-26-92-46-21-15-42(16-22-46)66(78)70-52-34-58(96(88,89)90)54(28-40(52)6)72-74-64-50(68-62-37(3)11-8-12-38(62)4)24-18-44-30-48(94(82,83)84)32-56(76)60(44)64/h7-24,27-34,67-68,75-76H,25-26H2,1-6H3,(H,69,77)(H,70,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)/b73-71+,74-72+", "smiles": "Cc1cc(N=Nc2c(Nc3c(C)cccc3C)ccc3cc(cc(O)c23)S(=O)(=O)O)c(cc1NC(=O)c1ccc(OCCOc2ccc(cc2)C(=O)Nc2cc(c(cc2C)N=Nc2c(Nc3c(C)cccc3C)ccc3cc(cc(O)c23)S(=O)(=O)O)S(=O)(=O)O)cc1)S(=O)(=O)O"}, {"compound_id": 3444055, "pref_name": "3BETA-HYDROXY-16ALPHA-(2-AMINO-5-FLUORO-PHENYL)-PREGN-5-EN-20-ONE", "inchikey": "KEEPEQSLZZAFNX-XGRCINOWSA-N", "inchi": "InChI=1S/C27H36FNO2/c1-15(30)25-21(20-13-17(28)5-7-24(20)29)14-23-19-6-4-16-12-18(31)8-10-26(16,2)22(19)9-11-27(23,25)3/h4-5,7,13,18-19,21-23,25,31H,6,8-12,14,29H2,1-3H3/t18-,19+,21-,22-,23-,25-,26-,27-/m0/s1", "smiles": "CC(=O)[C@H]1[C@@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c5cc(F)ccc5N"}, {"compound_id": 3218902, "pref_name": "OXYPHENISATIN", "inchikey": "SJDACOMXKWHBOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)", "smiles": "Oc1ccc(cc1)C1(C(=O)Nc2ccccc12)c1ccc(O)cc1"}, {"compound_id": 3254811, "pref_name": "4-(PHENYLAZO)NAPHTHALENE-1-DIAZONIUM CHLORIDE", "inchikey": "VPCXEADCNDDVOD-UHFFFAOYSA-M", "inchi": "InChI=1/C16H11N4.ClH/c17-18-15-10-11-16(14-9-5-4-8-13(14)15)20-19-12-6-2-1-3-7-12;/h1-11H;1H/q+1;/p-1", "smiles": "[Cl-].N#[N+]C1=CC=C(N=NC=2C=CC=CC2)C=3C=CC=CC13"}, {"compound_id": 3206334, "pref_name": "N,N-BIS(2-HYDROXYETHYL)FORMAMIDE", "inchikey": "AGQSGSYOSSBGLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO3/c7-3-1-6(5-9)2-4-8/h5,7-8H,1-4H2", "smiles": "OCCN(CCO)C=O"}, {"compound_id": 3236351, "pref_name": "CLOPIDOGREL", "inchikey": "GKTWGGQPFAXNFI-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1", "smiles": "ClC1=CC=CC=C1[C@@H](C(OC)=O)N(CC2)CC3=C2SC=C3"}, {"compound_id": 3221780, "pref_name": "1-HEPTANOL, 2-(PHENYLMETHYLENE)-, 1-ACETATE", "inchikey": "CMJSVJIGLBDCME-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3", "smiles": "O=C(OCC(=CC=1C=CC=CC1)CCCCC)C"}, {"compound_id": 3225950, "pref_name": "RIBOFLAVIN TETRABUTYRATE", "inchikey": "MJNIWUJSIGSWKK-BBANNHEPSA-N", "inchi": "InChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m0/s1", "smiles": "CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2c(cc(C)c(C)c2)nc2c(=O)[nH]c(=O)nc12)OC(=O)CCC"}, {"compound_id": 3200125, "pref_name": "(1S-CIS)-3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-2-ENE", "inchikey": "IBVJWOMJGCHRRW-IUCAKERBSA-N", "inchi": "InChI=1/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3", "smiles": "C1=C(C)CCC2C1C2(C)C"}, {"compound_id": 3261689, "pref_name": "PHOSPHONIC ACID, DODECYL-, DIETHYL ESTER", "inchikey": "LRIWHHSVZCKNJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35O3P/c1-4-7-8-9-10-11-12-13-14-15-16-20(17,18-5-2)19-6-3/h4-16H2,1-3H3", "smiles": "CCCCCCCCCCCCP(=O)(OCC)OCC"}, {"compound_id": 3240117, "pref_name": "BENZOIC ACID, 4-CHLORO-3-NITRO-", "inchikey": "DFXQXFGFOLXAPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)", "smiles": "OC(=O)c1ccc(Cl)c(c1)N(=O)=O"}, {"compound_id": 3444266, "pref_name": "9-(BENZO[D][1,3]DIOXOL-5-YL)-4-(4-BROMOBUTOXY)-6,7-DIMETHOXYNAPHTHO[2,3-C]FURAN-1(3H)-ONE", "inchikey": "VVNPMJFPJPHNCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23BrO7/c1-28-19-10-15-16(11-20(19)29-2)24(30-8-4-3-7-26)17-12-31-25(27)23(17)22(15)14-5-6-18-21(9-14)33-13-32-18/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3", "smiles": "COc1cc2c(OCCCCBr)c3COC(=O)c3c(c4ccc5OCOc5c4)c2cc1OC"}, {"compound_id": 3228842, "pref_name": "2-(2,4-DIMETHYLPHENYL)-6-NITRO-1H-BENZ(DE)ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "SUJZKVRSVRWPAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O4/c1-11-6-8-16(12(2)10-11)21-19(23)14-5-3-4-13-17(22(25)26)9-7-15(18(13)14)20(21)24/h3-10H,1-2H3", "smiles": "CC1=CC(C)=C(C=C1)N1C(=O)C2=CC=CC3=C(C=CC(C1=O)=C23)[N+]([O-])=O"}, {"compound_id": 3457339, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-3-FLUOROBENZAMIDE", "inchikey": "YQWAFXPZYGZQMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23F2N3O4/c24-16-4-6-19(7-5-16)32-13-12-28-21(30)23(27-22(28)31)10-8-18(9-11-23)26-20(29)15-2-1-3-17(25)14-15/h1-7,14,18H,8-13H2,(H,26,29)(H,27,31)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NC(=O)c4cccc(F)c4)C2=O)cc1"}, {"compound_id": 3201520, "pref_name": "MTIC", "inchikey": "KNZAVOVKKCNCEG-YHYXMXQVSA-N", "inchi": "InChI=1S/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2,7,11H,1H3,(H2,6,12)/b10-5-", "smiles": "CNN/N=C1/C(=NC=N1)C(=O)N"}, {"compound_id": 3254174, "pref_name": "2-NITROMETHYLENE-AZEPANE", "inchikey": "VVTVZDUKYJWIDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O2/c10-9(11)6-7-4-2-1-3-5-8-7/h6,8H,1-5H2", "smiles": "[O-][N+](=O)C=C1CCCCCN1"}, {"compound_id": 3238376, "pref_name": "2-PROPENOIC ACID, 3,3'-(1,2-ETHENEDIYLDI-4,1-PHENYLENE)BIS-, DIETHYL ESTER", "inchikey": "KOWIGDVPOVFBLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24O4/c1-3-27-23(25)17-15-21-11-7-19(8-12-21)5-6-20-9-13-22(14-10-20)16-18-24(26)28-4-2/h5-18H,3-4H2,1-2H3/b6-5+,17-15+,18-16+", "smiles": "CCOC(=O)/C=C/c1ccc(/C=C/c2ccc(/C=C/C(=O)OCC)cc2)cc1"}, {"compound_id": 3260486, "pref_name": "N-ACETYLMURAMYL-THREONYL-ISOGLUTAMINE", "inchikey": "JJSYIUAIQSRVQR-YMFGMLKCSA-N", "inchi": "InChI=1S/C20H34N4O12/c1-7(26)13(19(33)23-10(17(21)31)4-5-12(28)29)24-18(32)8(2)35-16-14(22-9(3)27)20(34)36-11(6-25)15(16)30/h7-8,10-11,13-16,20,25-26,30,34H,4-6H2,1-3H3,(H2,21,31)(H,22,27)(H,23,33)(H,24,32)(H,28,29)/t7?,8?,10?,11-,13?,14-,15-,16-,20?/m1/s1", "smiles": "CC(O)C(NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(=O)NC(CCC(O)=O)C(N)=O"}, {"compound_id": 3246278, "pref_name": "4-IODOBENZOYL GLYUCURONIDE", "inchikey": "QLHNUPHXNJRFOY-XFVPOMSTSA-N", "inchi": "InChI=1S/C13H13IO8/c14-6-3-1-5(2-4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13,15-17H,(H,18,19)/t7-,8-,9+,10-,13?/m0/s1", "smiles": "c1cc(ccc1C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)I"}, {"compound_id": 3243218, "pref_name": "DICHLOROCYCLOHEXYLMETHYLSILANE", "inchikey": "PNXIHZWLWAQNKC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14Cl2Si/c8-7(9,10)6-4-2-1-3-5-6/h6H,1-5H2,10H3", "smiles": "ClC(Cl)([SiH3])C1CCCCC1"}, {"compound_id": 3252900, "pref_name": "5-IODO-O-TOLUIDINE", "inchikey": "IOEHXNCBPIBDBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8IN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3", "smiles": "Cc1c(N)cc(I)cc1"}, {"compound_id": 3203153, "pref_name": "[4-[BIS[3-(CARBOXYMETHYL)-4-METHOXYPHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]DIMETHYLAMMONIUM", "inchikey": "MGMYROMQJFVQNK-UHFFFAOYSA-O", "inchi": "InChI=1/C27H27NO6/c1-28(2)22-9-5-17(6-10-22)27(18-7-11-23(33-3)20(13-18)15-25(29)30)19-8-12-24(34-4)21(14-19)16-26(31)32/h5-14H,15-16H2,1-4H3,(H-,29,30,31,32)/p+1", "smiles": "O=C(O)CC1=CC(=CC=C1OC)C(=C2C=CC(C=C2)=[N+](C)C)C3=CC=C(OC)C(=C3)CC(=O)O"}, {"compound_id": 3213101, "pref_name": "HEPTACHLOROBICYCLO[2.2.1]HEPT-2-ENE", "inchikey": "YGCGNMLFVCPMEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3Cl7/c8-2-3(9)6(12)1-5(2,11)4(10)7(6,13)14/h4H,1H2", "smiles": "ClC1=C(Cl)C2(Cl)CC1(Cl)C(Cl)C2(Cl)Cl"}, {"compound_id": 3201582, "pref_name": "2-PICOLINE, 4-BENZYL-", "inchikey": "FDFSVELZJFUAKL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13N/c1-11-9-13(7-8-14-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3", "smiles": "N=1C=CC(=CC1C)CC=2C=CC=CC2"}, {"compound_id": 3455870, "pref_name": "(E)-2-(2-((2-CHLOROPYRIDIN-3-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "QMSDYQZJKWUYHW-XSFVSMFZSA-N", "inchi": "InChI=1S/C16H16ClN3O3/c1-18-16(21)14(20-22-2)12-7-4-3-6-11(12)10-23-13-8-5-9-19-15(13)17/h3-9H,10H2,1-2H3,(H,18,21)/b20-14+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccnc2Cl"}, {"compound_id": 3454296, "pref_name": "2-(HYDROXYIMINO)-8-METHOXY-8-OXOOCTAN-1-AMINIUM CHLORIDE", "inchikey": "XHQHQDWNWDYTOZ-YGCVIUNWSA-N", "inchi": "InChI=1S/C9H18N2O3.ClH/c1-14-9(12)6-4-2-3-5-8(7-10)11-13;/h13H,2-7,10H2,1H3;1H/b11-8+;", "smiles": "Cl.COC(=O)CCCCC\\C(=N/O)\\CN"}, {"compound_id": 3194221, "pref_name": "2,5-DICHLORO-4-IODOPHENOL", "inchikey": "IAGXZGAELVSNRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2IO/c7-3-2-6(10)4(8)1-5(3)9/h1-2,10H", "smiles": "Oc1c(Cl)cc(I)c(Cl)c1"}, {"compound_id": 3458857, "pref_name": "6-HYDROXY-2,2-HEXAMETHYLENE-2,3-DIHYDROBENZOPYRAN-4-ONE", "inchikey": "GOAUPLZRIIZNFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O3/c16-11-5-6-14-12(9-11)13(17)10-15(18-14)7-3-1-2-4-8-15/h5-6,9,16H,1-4,7-8,10H2", "smiles": "Oc1ccc2OC3(CCCCCC3)CC(=O)c2c1"}, {"compound_id": 3445539, "pref_name": "4-O-PODOPHYLLOTOXINYL-ISONICOTINATE", "inchikey": "XUNFTUNXEHEAOR-PVUOONDNSA-N", "inchi": "InChI=1S/C28H25NO9/c1-32-21-8-15(9-22(33-2)26(21)34-3)23-16-10-19-20(37-13-36-19)11-17(16)25(18-12-35-28(31)24(18)23)38-27(30)14-4-6-29-7-5-14/h4-11,18,23-25H,12-13H2,1-3H3/t18-,23+,24-,25-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)c4ccncc4)c5cc6OCOc6cc25"}, {"compound_id": 3259553, "pref_name": "3-CHLORO-N-(6-CHLORO-O-TOLYL)PROPIONAMIDE", "inchikey": "DYCMPCDPPHAREU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11Cl2NO/c1-7-3-2-4-8(12)10(7)13-9(14)5-6-11/h2-4H,5-6H2,1H3,(H,13,14)", "smiles": "O=C(NC=1C(Cl)=CC=CC1C)CCCl"}, {"compound_id": 3200024, "pref_name": "(Z)-8-DODECEN-1-OL", "inchikey": "YEQONIQGGSENJQ-PLNGDYQASA-N", "inchi": "InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h4-5,13H,2-3,6-12H2,1H3/b5-4-", "smiles": "CCCC=C/CCCCCCCO"}, {"compound_id": 3208518, "pref_name": "CARBONIC ACID, 2-[(1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRACENYL)OXY]ETHYL PHENYL ESTER", "inchikey": "GLLYQJVICPAIGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17NO7/c24-20-17(29-10-11-30-23(28)31-13-6-2-1-3-7-13)12-16(25)18-19(20)22(27)15-9-5-4-8-14(15)21(18)26/h1-9,12,25H,10-11,24H2", "smiles": "Nc1c(OCCOC(=O)Oc2ccccc2)cc(O)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3436404, "pref_name": "(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-HYDROXY-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC((DIMETHYLAMINO)METHYL CARBONIC)ANHYDRIDE", "inchikey": "TUXNUNAQCKOTEJ-WVRTZRCQSA-N", "inchi": "InChI=1S/C34H57NO5/c1-21(2)22-12-17-34(28(37)40-29(38)39-20-35(8)9)19-18-32(6)23(27(22)34)10-11-25-31(5)15-14-26(36)30(3,4)24(31)13-16-33(25,32)7/h21-27,36H,10-20H2,1-9H3/t22-,23+,24-,25+,26-,27+,31-,32+,33+,34-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OC(=O)OCN(C)C"}, {"compound_id": 3456446, "pref_name": "8-((6-CHLOROPYRIDIN-3-YL)METHYL)-4A-METHYL-9-NITRO-3,4A,6,7,8,9AHEXAHYDRO-2H-[1,4]DIOXINO[2',3':4,5]PYRROLO[1,2-A]IMIDAZOLE", "inchikey": "BVLVDJKRMPWGSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4O4/c1-15-13(23-6-7-24-15)12(20(21)22)14-18(4-5-19(14)15)9-10-2-3-11(16)17-8-10/h2-3,8,13H,4-7,9H2,1H3", "smiles": "CC12OCCOC1C(=C3N(Cc4ccc(Cl)nc4)CCN23)[N+](=O)[O-]"}, {"compound_id": 3251292, "pref_name": "2,4,8-TRIMETHYLNONA-1,7-DIEN-4-OL", "inchikey": "YSPKCLKSIHQLPT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-10(2)7-6-8-12(5,13)9-11(3)4/h7,13H,3,6,8-9H2,1-2,4-5H3", "smiles": "OC(C)(CC(=C)C)CCC=C(C)C"}, {"compound_id": 3434390, "pref_name": "CYCLOTRYPROSTATIN B", "inchikey": "DARSEBUZHJPBHI-OSAZLGQLSA-N", "inchi": "InChI=1S/C23H27N3O5/c1-12(2)10-17-19-18(14-8-7-13(30-3)11-15(14)24-19)20(31-4)23(29)22(28)25-9-5-6-16(25)21(27)26(17)23/h7-8,10-11,16-17,20,24,29H,5-6,9H2,1-4H3/t16-,17-,20-,23-/m0/s1", "smiles": "CO[C@H]1c2c([nH]c3cc(OC)ccc23)[C@H](C=C(C)C)N4C(=O)[C@@H]5CCCN5C(=O)[C@@]14O"}, {"compound_id": 3433791, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-OXO-2-(PROPYLAMINO)ACETATE", "inchikey": "CYEOXCXETPUOEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrClF3N3O3/c1-2-7-25-16(27)17(28)29-9-26-14(10-3-5-11(20)6-4-10)12(8-24)13(19)15(26)18(21,22)23/h3-6H,2,7,9H2,1H3,(H,25,27)", "smiles": "CCCNC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3261884, "pref_name": "4-BROMOPHENYL 3-PYRIDYL KETONE", "inchikey": "IDGVUIHZWDVXOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8BrNO/c13-11-5-3-9(4-6-11)12(15)10-2-1-7-14-8-10/h1-8H", "smiles": "Brc1ccc(cc1)C(=O)c1cccnc1"}, {"compound_id": 3254751, "pref_name": "5-AMINO-M-CRESOL", "inchikey": "NCUABBHFJSFKOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,8H2,1H3", "smiles": "OC=1C=C(N)C=C(C1)C"}, {"compound_id": 3443184, "pref_name": "RAC-METHYL 5-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-4-P-TOLYL-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "KIYGHDGSPYFSTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H43N3O3/c1-26-16-18-29(19-17-26)34-32(27(2)39-28(3)33(34)36(42)43-4)35(41)38-22-11-23-40-24-20-37(21-25-40,30-12-7-5-8-13-30)31-14-9-6-10-15-31/h5-10,12-19,34,39H,11,20-25H2,1-4H3,(H,38,41)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(C)cc2)C(=O)NCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C"}, {"compound_id": 3221418, "pref_name": "N,N-DIBUTYL-N-METHYLBUTAN-1-AMINIUM", "inchikey": "HJHUXWBTVVFLQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1", "smiles": "CCCC[N+](C)(CCCC)CCCC"}, {"compound_id": 3216149, "pref_name": "N-VINYLCARBAZOLE", "inchikey": "KKFHAJHLJHVUDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h2-10H,1H2", "smiles": "C=Cn1c2ccccc2c2c1cccc2"}, {"compound_id": 3244100, "pref_name": "EUPATOLIDE", "inchikey": "PDEJECFRCJOMEN-OURLZOILSA-N", "inchi": "InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1", "smiles": "C/C/1=C[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2"}, {"compound_id": 3254791, "pref_name": "O.O-DIACETYL-N-ALLYL-N-NORMORPHINE", "inchikey": "PRQBBJWORXAHMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25NO5/c1-4-10-24-11-9-23-16-6-8-19(28-14(3)26)22(23)29-21-18(27-13(2)25)7-5-15(20(21)23)12-17(16)24/h4-8,16-17,19,22H,1,9-12H2,2-3H3", "smiles": "CC(=O)OC1C=CC2C3Cc4ccc(OC(C)=O)c5OC1C2(CCN3CC=C)c45"}, {"compound_id": 3195054, "pref_name": "ESTRA-1,3,5(10)-TRIENE-3,17A-DIOL 3-BENZOATE", "inchikey": "UYIFTLBWAOGQBI-ABMICEGHSA-N", "inchi": "InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC[C@H]2O"}, {"compound_id": 3227236, "pref_name": "PHENYL UNDEC-10-ENOATE", "inchikey": "RIYUQGWFHCLLDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O2/c1-2-3-4-5-6-7-8-12-15-17(18)19-16-13-10-9-11-14-16/h2,9-11,13-14H,1,3-8,12,15H2", "smiles": "C=CCCCCCCCCC(=O)Oc1ccccc1"}, {"compound_id": 3242180, "pref_name": "O-ETHYL S-PROPYL CHLORODITHIOPHOSPHATE", "inchikey": "YNCRZEUPMCYHDT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12ClOPS2/c1-3-5-10-8(6,9)7-4-2/h3-5H2,1-2H3", "smiles": "S=P(Cl)(OCC)SCCC"}, {"compound_id": 3225008, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(4-CHLORO-2,5-DIMETHOXYPHENYL)-3-HYDROXY-7-METHOXY-", "inchikey": "XIMFIRVKPMICRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClNO5/c1-25-13-5-4-11-8-17(23)14(7-12(11)6-13)20(24)22-16-10-18(26-2)15(21)9-19(16)27-3/h4-10,23H,1-3H3,(H,22,24)", "smiles": "COc1cc2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)c(O)cc2cc1"}, {"compound_id": 3458673, "pref_name": "3-(6-CHLORO-1-THIA-3,4,9-TRIAZA-FLUOREN-2-YL)-2-NAPHTHALEN-1-YL-THIAZOLIDIN-4-ONE", "inchikey": "OYSDHOIQUMSKRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13ClN4OS2/c23-13-8-9-17-16(10-13)19-20(24-17)30-22(26-25-19)27-18(28)11-29-21(27)15-7-3-5-12-4-1-2-6-14(12)15/h1-10,21H,11H2", "smiles": "Clc1ccc2nc3sc(nnc3c2c1)N4C(SCC4=O)c5cccc6ccccc56"}, {"compound_id": 3442886, "pref_name": "6-[3-(4-CHLOROPHENYL)-1-H-PYRAZOL-4-YL]-3-[(2-NAPHTHYLOXY)METHYL][1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "SZJLXCNOIRPHLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15ClN6OS/c24-17-8-5-15(6-9-17)21-19(12-25-27-21)22-29-30-20(26-28-23(30)32-22)13-31-18-10-7-14-3-1-2-4-16(14)11-18/h1-12H,13H2,(H,25,27)", "smiles": "Clc1ccc(cc1)c2n[nH]cc2c3nn4c(COc5ccc6ccccc6c5)nnc4s3"}, {"compound_id": 3220026, "pref_name": "1-(1-OXOBUTYL)-L-PROLINE", "inchikey": "PNRXXKVCHJXHPZ-ZETCQYMHSA-N", "inchi": "InChI=1/C9H15NO3/c1-2-4-8(11)10-6-3-5-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)", "smiles": "O=C(O)C1N(C(=O)CCC)CCC1"}, {"compound_id": 3216480, "pref_name": "THYMIDINE 5'-MONOPHOSPHATE", "inchikey": "GYOZYWVXFNDGLU-XLPZGREQSA-N", "inchi": "InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1", "smiles": "O=P(O)(O)OCC2OC(N1C(=O)NC(=O)/C(=C/1)C)CC2O"}, {"compound_id": 3251896, "pref_name": "7,7-DICHLOROBICYCLO[3.2.0]HEPT-2-EN-6-ONE", "inchikey": "JBPBARAOHIDZPU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6Cl2O/c8-7(9)5-3-1-2-4(5)6(7)10/h1,3-5H,2H2", "smiles": "O=C1C2CC=CC2C1(Cl)Cl"}, {"compound_id": 3251680, "pref_name": "DIETHYL (3-OXOPROPYL)MALONATE", "inchikey": "FGQNJWQEVPVFIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O5/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h7-8H,3-6H2,1-2H3", "smiles": "CCOC(=O)C(CCC=O)C(=O)OCC"}, {"compound_id": 3210674, "pref_name": "2-METHYL-1,1-DIPROPOXYPROPANE", "inchikey": "WMVDSJNSXSIYPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c1-5-7-11-10(9(3)4)12-8-6-2/h9-10H,5-8H2,1-4H3", "smiles": "CCCOC(OCCC)C(C)C"}, {"compound_id": 3245142, "pref_name": "OCTAHYDROSPIRO[1,3-DIOXOLANE-2,5'-[4,7]METHANOINDENE]", "inchikey": "HIDQGLHUSVXEQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-2-9-8-6-11(10(9)3-1)12(7-8)13-4-5-14-12/h8-11H,1-7H2", "smiles": "C1CC2C3CC(C2C1)C4(C3)OCCO4"}, {"compound_id": 3457120, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(4-(4-NITROPHENOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "PWBUKCVFLIWIDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN4O4/c1-3-17-18(21)19(24(2)23-17)20(26)22-12-13-4-8-15(9-5-13)29-16-10-6-14(7-11-16)25(27)28/h4-11H,3,12H2,1-2H3,(H,22,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(cc3)[N+](=O)[O-])cc2)c1Cl"}, {"compound_id": 3262417, "pref_name": "TETRASODIUM 4,4'-BIS[[2-METHOXY-5-METHYL-4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZOXY]STILBENE-2,2'-DISULPHONATE", "inchikey": "AFWPFXRSBXUQJP-AATRIKPKSA-P", "inchi": "InChI=1S/C42H36N8O16S4/c1-25-19-37(39(65-3)23-35(25)45-43-29-9-15-33(16-10-29)67(53,54)55)47-49(51)31-13-7-27(41(21-31)69(59,60)61)5-6-28-8-14-32(22-42(28)70(62,63)64)50(52)48-38-20-26(2)36(24-40(38)66-4)46-44-30-11-17-34(18-12-30)68(56,57)58/h5-24H,1-4H3,(H4-2,47,48,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+2/b6-5+", "smiles": "[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2ccc(cc2)[S]([O-])(=O)=O)c(C)cc1[N-][N+](=O)c3ccc(C=Cc4ccc(cc4[S]([O-])(=O)=O)[N+](=O)[N-]c5cc(C)c(cc5OC)N=Nc6ccc(cc6)[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O"}, {"compound_id": 3209659, "pref_name": "PENTANEDIOIC ACID, 2-MERCAPTOETHYL METHYL ESTER", "inchikey": "IRVQVEXKPWNYRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4S/c1-11-7(9)3-2-4-8(10)12-5-6-13/h13H,2-6H2,1H3", "smiles": "COC(=O)CCCC(=O)OCCS"}, {"compound_id": 3454826, "pref_name": "1-(4-METHOXY-5,5-DIMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-1-YL)ETHANONE", "inchikey": "RORYRFHFOOCDJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O2/c1-10(16)11-7-8-13(17-4)14-12(11)6-5-9-15(14,2)3/h7-8H,5-6,9H2,1-4H3", "smiles": "COc1ccc(C(=O)C)c2CCCC(C)(C)c12"}, {"compound_id": 3432518, "pref_name": "SID26725159 ", "inchikey": "GEAMIEOMRVEENQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O5S/c1-13-9-14(2)11-15(10-13)29-12-16-17(19(24)21-5-7-26-3)18(28-23-16)20(25)22-6-8-27-4/h9-11H,5-8,12H2,1-4H3,(H,21,24)(H,22,25)", "smiles": "COCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCCOC"}, {"compound_id": 3251285, "pref_name": "ALITAME", "inchikey": "IVBOUFAWPCPFTQ-SFYZADRCSA-N", "inchi": "InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1", "smiles": "C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N"}, {"compound_id": 3448072, "pref_name": "4-TERT-BUTYL-1-(4-CHLORO-5-(CYCLOPENTYLOXY)-2-FLUOROPHENYL)PIPERAZINE-2,6-DIONE", "inchikey": "CMMYIDIBVPWQQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24ClFN2O3/c1-19(2,3)22-10-17(24)23(18(25)11-22)15-9-16(13(20)8-14(15)21)26-12-6-4-5-7-12/h8-9,12H,4-7,10-11H2,1-3H3", "smiles": "CC(C)(C)N1CC(=O)N(C(=O)C1)c2cc(OC3CCCC3)c(Cl)cc2F"}, {"compound_id": 3228100, "pref_name": "N-METHYLISOPROPYLAMINE", "inchikey": "XHFGWHUWQXTGAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N/c1-4(2)5-3/h4-5H,1-3H3", "smiles": "CNC(C)C"}, {"compound_id": 3430049, "pref_name": "(S)-NATEGLINIDE", "inchikey": "OELFLUMRDSZNSF-ULQDDVLXSA-N", "inchi": "InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)O"}, {"compound_id": 3443072, "pref_name": "4-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YLAMINO)QUINAZOLINE", "inchikey": "DVQPEXKVCHWWCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClN5S/c17-11-7-5-10(6-8-11)15-21-22-16(23-15)20-14-12-3-1-2-4-13(12)18-9-19-14/h1-9H,(H,18,19,20,22)", "smiles": "Clc1ccc(cc1)c2nnc(Nc3ncnc4ccccc34)s2"}, {"compound_id": 3243810, "pref_name": "3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPYL METHACRYLATE", "inchikey": "VVOKYOKVMKJIMT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H21NO2/c1-9(2)10(13)14-8-11(3,4)7-12(5)6/h1,7-8H2,2-6H3", "smiles": "CN(C)CC(C)(C)COC(=O)C(=C)C"}, {"compound_id": 3454121, "pref_name": "4-METHYL-N-(1-(PIPERIDIN-1-YL)HEPTYLIDENE)BENZENESULFONAMIDE", "inchikey": "XBXWNFVVUBLJQA-VXPUYCOJSA-N", "inchi": "InChI=1S/C19H30N2O2S/c1-3-4-5-7-10-19(21-15-8-6-9-16-21)20-24(22,23)18-13-11-17(2)12-14-18/h11-14H,3-10,15-16H2,1-2H3/b20-19-", "smiles": "CCCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N2CCCCC2"}, {"compound_id": 3427867, "pref_name": "5-(2-CHLORO-4-FLUOROPHENYL)-1-(2,6-DICHLOROPHENYL)-7-(PIPERIDIN-4-YL)-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE ", "inchikey": "PRRCDDZRYYHRPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21Cl3FN3O/c26-20-2-1-3-21(27)24(20)32-23-11-15(14-6-8-30-9-7-14)10-18(19(23)13-31-25(32)33)17-5-4-16(29)12-22(17)28/h1-5,10-12,14,30H,6-9,13H2,(H,31,33)", "smiles": "Fc1ccc(c(Cl)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)C5CCNCC5"}, {"compound_id": 3201734, "pref_name": "9\u00df,11\u00df-EPOXY-17,21-DIHYDROXYPREGN-4-ENE-3,20-DIONE", "inchikey": "FJCQSIDXADHVFH-FEUSSREZSA-N", "inchi": "InChI=1/C21H28O5/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(25,16(24)11-22)19(14,2)10-17-21(15,18)26-17/h9,14-15,17,22,25H,3-8,10-11H2,1-2H3", "smiles": "O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC5OC53C2(C)CC1"}, {"compound_id": 3433027, "pref_name": "SCANDINONE", "inchikey": "OUZCFMSJGDEXRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26O5/c1-15(2)6-11-18-23-19(12-13-26(3,4)31-23)25-21(24(18)29-5)22(28)20(14-30-25)16-7-9-17(27)10-8-16/h6-10,12-14,27H,11H2,1-5H3", "smiles": "COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c3OC=C(C(=O)c13)c4ccc(O)cc4"}, {"compound_id": 2321584, "pref_name": "CAMPTOTHECIN-20-O-PROPIONATE", "inchikey": "YCNIQYLWIPCLNY-QHCPKHFHSA-N", "inchi": "InChI=1S/C23H20N2O5/c1-3-19(26)30-23(4-2)16-10-18-20-14(9-13-7-5-6-8-17(13)24-20)11-25(18)21(27)15(16)12-29-22(23)28/h5-10H,3-4,11-12H2,1-2H3/t23-/m0/s1", "smiles": "CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1"}, {"compound_id": 3234076, "pref_name": "ISOPROPYL (DIAMINOPHOSPHORYL) CARBAMATE", "inchikey": "ZARZBWDSUPTESR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N3O3P/c1-3(2)10-4(8)7-11(5,6)9/h3H,1-2H3,(H5,5,6,7,8,9)", "smiles": "CC(C)OC(=O)NP(N)(N)=O"}, {"compound_id": 3455283, "pref_name": "3-(4-BROMOBENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "APEDRJVXVWXVRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14BrF3N2O/c1-12-9-17(14-3-2-4-15(10-14)19(21,22)23)18(25-24-12)26-11-13-5-7-16(20)8-6-13/h2-10H,11H2,1H3", "smiles": "Cc1cc(c(OCc2ccc(Br)cc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3225770, "pref_name": "3,5,7,8-TETRACHLOROPERFLUOROOCTANOIC ACID", "inchikey": "YSPJDMQUTGFRFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HCl4F11O2/c9-3(15,2(13,14)1(24)25)6(18,19)4(10,16)7(20,21)5(11,17)8(12,22)23/h(H,24,25)", "smiles": "OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl"}, {"compound_id": 3259256, "pref_name": "4-HYDROXY-S-FLURBIPROFEN", "inchikey": "GTSMMBJBNJDFRA-VIFPVBQESA-N", "inchi": "InChI=1S/C15H13FO3/c1-9(15(18)19)11-4-7-13(14(16)8-11)10-2-5-12(17)6-3-10/h2-9,17H,1H3,(H,18,19)/t9-/m0/s1", "smiles": "C[C@@H](c1ccc(c2ccc(cc2)O)c(c1)F)C(=O)O"}, {"compound_id": 3438149, "pref_name": "ETHYL 5-METHYL-3-NITRO IMIDAZO[1,2-A]PYRIDINE-2-CARBOXYLATE", "inchikey": "FFMQAOQRIXQPLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O4/c1-3-18-11(15)9-10(14(16)17)13-7(2)5-4-6-8(13)12-9/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)c1nc2cccc(C)n2c1[N+](=O)[O-]"}, {"compound_id": 3436773, "pref_name": "4-((4-CHLORO-3-METHYLPHENOXY)METHYL)-3-METHOXYBENZOHYDRAZIDE", "inchikey": "BIFZJSBTNGIPOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN2O3/c1-10-7-13(5-6-14(10)17)22-9-12-4-3-11(16(20)19-18)8-15(12)21-2/h3-8H,9,18H2,1-2H3,(H,19,20)", "smiles": "COc1cc(ccc1COc2ccc(Cl)c(C)c2)C(=O)NN"}, {"compound_id": 3214866, "pref_name": "DISODIUM 3-AMINO-4-[[4'-[[4-[[(P-TOLYL)SULPHONYL]OXY]PHENYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "NJXPQVNXQNPYRT-UHFFFAOYSA-L", "inchi": "InChI=1/C35H27N5O9S3.2Na/c1-22-2-16-30(17-3-22)52(47,48)49-29-14-12-28(13-15-29)38-37-26-8-4-23(5-9-26)24-6-10-27(11-7-24)39-40-35-32-19-18-31(50(41,42)43)20-25(32)21-33(34(35)36)51(44,45)46;;/h2-21H,36H2,1H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(N)C2N=NC3=CC=C(C=C3)C4=CC=C(N=NC5=CC=C(OS(=O)(=O)C6=CC=C(C=C6)C)C=C5)C=C4)S(=O)(=O)[O-]"}, {"compound_id": 3122922, "pref_name": "GDC-0134", "inchikey": "SKMKJBYBPYBDMN-RYUDHWBXSA-N", "inchi": "InChI=1S/C19H20F4N6O2/c20-17(21)31-14-3-10(6-25-16(14)24)13-5-15(29-7-12-4-11(29)8-30-12)27-18(26-13)28-2-1-19(22,23)9-28/h3,5-6,11-12,17H,1-2,4,7-9H2,(H2,24,25)/t11-,12-/m0/s1", "smiles": "Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F"}, {"compound_id": 3429426, "pref_name": "SID535310 ", "inchikey": "KSUHGVVTBOMMPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N5O/c1-2-10-16-13(7-1)21-18(24-16)23-22-17(14-8-3-5-11-19-14)15-9-4-6-12-20-15/h1-12H,(H,21,23)", "smiles": "N(N=C(c1ccccn1)c2ccccn2)c3oc4ccccc4n3"}, {"compound_id": 3246774, "pref_name": "7-OXODEHYDROEPIANDROSTERONE", "inchikey": "KPRGOTLNGIBVFL-GINZOMEDSA-N", "inchi": "InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3/t12-,13-,14-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C=C4C[C@@H](O)CC[C@]34C"}, {"compound_id": 3252928, "pref_name": "DEHYDROEPIANDROSTERONE", "inchikey": "FMGSKLZLMKYGDP-USOAJAOKSA-N", "inchi": "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1", "smiles": "O=C3[C@]2(CC[C@@H]1[C@@]4(C(=C/C[C@H]1[C@@H]2CC3)C[C@@H](O)CC4)C)C"}, {"compound_id": 3440399, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(2,4-DICHLOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "ZACDNDKSKXXNNY-JZCBBUQJSA-N", "inchi": "InChI=1S/C27H22Cl2O5/c1-32-17-24(27(31)33-2)23-6-4-3-5-20(23)16-34-22-12-8-19(9-13-22)26(30)14-10-18-7-11-21(28)15-25(18)29/h3-15,17H,16H2,1-2H3/b14-10+,24-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3ccc(Cl)cc3Cl"}, {"compound_id": 3459558, "pref_name": "6-(2,4,6-TRICHLOROPHENYL)-5H-DIBENZO[C,E]AZEPINE-5,7(6H)-DIONE", "inchikey": "UIWJWZHUCVXDPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10Cl3NO2/c21-11-9-16(22)18(17(23)10-11)24-19(25)14-7-3-1-5-12(14)13-6-2-4-8-15(13)20(24)26/h1-10H", "smiles": "Clc1cc(Cl)c(N2C(=O)c3ccccc3c4ccccc4C2=O)c(Cl)c1"}, {"compound_id": 3196638, "pref_name": "[D-SER1,D-ASP\u00b3]MC\u2010HTYR", "inchikey": "PCWWISFRULMTMQ-FEHBKQEESA-N", "inchi": "InChI=1S/C52H72N10O14/c1-29(25-30(2)42(76-6)26-34-11-8-7-9-12-34)14-20-36-31(3)45(67)59-39(50(72)73)22-23-44(66)62(5)32(4)46(68)61-41(28-63)49(71)58-38(21-17-33-15-18-35(64)19-16-33)48(70)60-40(51(74)75)27-43(65)56-37(47(69)57-36)13-10-24-55-52(53)54/h7-9,11-12,14-16,18-20,25,30-31,36-42,63-64H,4,10,13,17,21-24,26-28H2,1-3,5-6H3,(H,56,65)(H,57,69)(H,58,71)(H,59,67)(H,60,70)(H,61,68)(H,72,73)(H,74,75)(H4,53,54,55)/b20-14+,29-25+/t30-,31-,36-,37-,38-,39+,40+,41+,42-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@H](CO)C1=O)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3223837, "pref_name": "S-(TERT-BUTYLTHIO)-L-CYSTEINE", "inchikey": "AZLKLYCSUAIZIQ-YFKPBYRVSA-N", "inchi": "InChI=1/C7H15NO2S2/c1-7(2,3)12-8-5(4-11)6(9)10/h5,8,11H,4H2,1-3H3,(H,9,10)", "smiles": "O=C(O)C(NSC(C)(C)C)CS"}, {"compound_id": 3203951, "pref_name": "ETHIOZIN", "inchikey": "ADZSGNDOZREKJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N4OS/c1-5-15-8-12-11-6(9(2,3)4)7(14)13(8)10/h5,10H2,1-4H3", "smiles": "CCSc1nnc(c(=O)n1N)C(C)(C)C"}, {"compound_id": 3430912, "pref_name": "1,1,1-TRIFLUORO-3-(HEXYLSULFONYL)PROPANE-2,2-DIOL", "inchikey": "DGUDHQGBROOISV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17F3O4S/c1-2-3-4-5-6-17(15,16)7-8(13,14)9(10,11)12/h13-14H,2-7H2,1H3", "smiles": "CCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F"}, {"compound_id": 3242797, "pref_name": "TRAMADOL MET 22 -519", "inchikey": "GPTFVYYJEZEKJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H33NO11S/c1-23(2)12-14-7-4-5-10-22(14,13-8-6-9-15(11-13)31-3)33-21-18(26)16(24)17(25)19(32-21)20(27)34-35(28,29)30/h6,8-9,11,14,16-19,21,24-26H,4-5,7,10,12H2,1-3H3,(H,28,29,30)", "smiles": "C1(C(CN(C)C)CCCC1)(OC3OC(C(OS(=O)(O)=O)=O)C(O)C(O)C3O)c2cc(OC)ccc2"}, {"compound_id": 3208758, "pref_name": "5-ETHYL-O-CRESOL", "inchikey": "AYGDIAGADYTJRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-3-8-5-4-7(2)9(10)6-8/h4-6,10H,3H2,1-2H3", "smiles": "CCc1cc(O)c(C)cc1"}, {"compound_id": 3458162, "pref_name": "1-(4-METHYL)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "XEYVKEKDENXHPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N6/c1-10-6-8-11(9-7-10)15-20-22-17-21-19-14-12-4-2-3-5-13(12)18-16(14)23(15)17/h2-9,18H,1H3", "smiles": "Cc1ccc(cc1)c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3261359, "pref_name": "A,A,A-TRIFLUORO-P-TOLUENESULPHONAMIDE", "inchikey": "TVHXQQJDMHKGGK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F3NO2S/c8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-4H,(H2,11,12,13)", "smiles": "O=S(=O)(N)C1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3210580, "pref_name": "SIRATIAZEM", "inchikey": "VVZILLNNYUUOIY-PKTZIBPZSA-N", "inchi": "InChI=1S/C24H30N2O4S/c1-16(2)25(4)14-15-26-20-8-6-7-9-21(20)31-23(22(24(26)28)30-17(3)27)18-10-12-19(29-5)13-11-18/h6-13,16,22-23H,14-15H2,1-5H3/t22-,23+/m1/s1", "smiles": "COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C(C)C)C(=O)[C@@H]2OC(C)=O"}, {"compound_id": 3209769, "pref_name": "4-HYDROXY-6-(METHYLAMINO)NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "SEHCLGZKORRUKN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NO4S/c1-12-8-3-2-7-4-9(17(14,15)16)6-11(13)10(7)5-8/h2-6,12-13H,1H3,(H,14,15,16)", "smiles": "O=S(=O)(O)C1=CC(O)=C2C=C(C=CC2=C1)NC"}, {"compound_id": 3243170, "pref_name": "DOXEFAZEPAM", "inchikey": "VOJLELRQLPENHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2", "smiles": "c1ccc(c(c1)C2=NC(C(=O)N(c3c2cc(cc3)Cl)CCO)O)F"}, {"compound_id": 3457459, "pref_name": "1-(3-METHYLPHENYL)-3-(4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "SSHWXELNYIVLDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N7OS2/c1-14-4-2-6-16(10-14)27-22(32)28-17-7-8-19-18(11-17)21(26-13-25-19)33-23-30-29-20(31-23)15-5-3-9-24-12-15/h2-13H,1H3,(H2,27,28,32)", "smiles": "Cc1cccc(NC(=S)Nc2ccc3ncnc(Sc4oc(nn4)c5cccnc5)c3c2)c1"}, {"compound_id": 3444903, "pref_name": "DIPHENYL-[1-(4-PROPYL-BENZENESULFONYL)-PIPERIDIN-4-YL]-METHANOL", "inchikey": "ASZIQZDJBVRHDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31NO3S/c1-2-9-22-14-16-26(17-15-22)32(30,31)28-20-18-25(19-21-28)27(29,23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-17,25,29H,2,9,18-21H2,1H3", "smiles": "CCCc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(O)(c3ccccc3)c4ccccc4"}, {"compound_id": 3211812, "pref_name": "3-INDOLYLACETONE", "inchikey": "LDVHYJKRIKBISQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO/c1-8(13)6-9-7-12-11-5-3-2-4-10(9)11/h2-5,7,12H,6H2,1H3", "smiles": "CC(=O)Cc1c[nH]c2c1cccc2"}, {"compound_id": 3236337, "pref_name": "PINIDINONE", "inchikey": "PLVQSRXCDPEDHN-VXNVDRBHSA-N", "smiles": "C[C@@H]1CCC[C@@H](N1)CC(=O)C"}, {"compound_id": 3430881, "pref_name": "(4AS,12AS)-9-PHENYL-7-(TRIFLUOROMETHYL)-3,4,4A,5,6,12AHEXAHYDRO-2H-PYRANO[3',2',5,6]PYRIMIDO[1,2-B]INDAZOLE-10-CARBONITRILE ", "inchikey": "JALLQWRSDPDSNI-RBZFPXEDSA-N", "inchi": "InChI=1S/C21H17F3N4O/c22-21(23,24)16-9-14(12-5-2-1-3-6-12)15(10-25)18-17(16)19-26-11-13-7-4-8-29-20(13)28(19)27-18/h1-3,5-6,9,13,20,26H,4,7-8,11H2/t13-,20-/m0/s1", "smiles": "FC(F)(F)c1cc(c2ccccc2)c(C#N)c3nn4[C@H]5OCCC[C@H]5CNc4c13"}, {"compound_id": 3243778, "pref_name": "2,2,3-TRICHLOROPROPIONONITRILE", "inchikey": "XMVOGXZDRUZXAP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H2Cl3N/c4-1-3(5,6)2-7/h1H2", "smiles": "N#CC(Cl)(Cl)CCl"}, {"compound_id": 3240098, "pref_name": "AMINES, C18 SATURATED 15 EO", "inchikey": "MOKPOPWNQDRYSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H99NO15/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-50-21-23-52-25-27-54-29-31-56-33-35-58-37-39-60-41-43-62-45-47-64-48-46-63-44-42-61-40-38-59-36-34-57-32-30-55-28-26-53-24-22-51-20-18-49/h2-49H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3458392, "pref_name": "(E)-N'-(3,4,5-TRIMETHOXYBENZYLIDENE)-2-(2-(5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDROPYRAZOL-1-YL)THIAZOL-4-YL)ACETOHYDRAZIDE", "inchikey": "OXLDFCGTWJAVBF-MHDJOFBISA-N", "inchi": "InChI=1S/C30H29F2N5O4S/c1-39-25-12-18(13-26(40-2)29(25)41-3)16-33-35-27(38)14-20-17-42-30(34-20)37-24(28-21(31)10-7-11-22(28)32)15-23(36-37)19-8-5-4-6-9-19/h4-13,16,20,24H,14-15,17H2,1-3H3,(H,35,38)/b33-16+", "smiles": "COc1cc(\\C=N\\NC(=O)CC2CSC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5)cc(OC)c1OC"}, {"compound_id": 3428323, "pref_name": "SID514556 ", "inchikey": "RTXSMQCFFXZLPU-MZXODVADSA-N", "inchi": "InChI=1S/C47H50N2O16/c1-24-31(63-43(57)36(53)35(27-14-9-7-10-15-27)48-41(55)28-16-11-8-12-17-28)22-47(58)40(64-42(56)29-18-13-19-30(20-29)49(59)60)38-45(6,32(52)21-33-46(38,23-61-33)65-26(3)51)39(54)37(62-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,48,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(c4)[N+](=O)[O-])[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3443284, "pref_name": "1-CYCLOPROPYL-6-FLUORO-N-(2-(4-METHOXYPHENYL)-4-OXOTHIAZOLIDIN-3-YL)-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "FZBFYIGLXCKHLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34FN5O5S/c1-44-24-9-3-21(4-10-24)34-40(31(41)20-46-34)36-33(43)27-19-39(23-5-6-23)29-18-30(28(35)17-26(29)32(27)42)38-15-13-37(14-16-38)22-7-11-25(45-2)12-8-22/h3-4,7-12,17-19,23,34H,5-6,13-16,20H2,1-2H3,(H,36,43)", "smiles": "COc1ccc(cc1)C2SCC(=O)N2NC(=O)C3=CN(C4CC4)c5cc(N6CCN(CC6)c7ccc(OC)cc7)c(F)cc5C3=O"}, {"compound_id": 3251427, "pref_name": "2-BROMO-6-NITROTOLUENE", "inchikey": "LYTNSGFSAXWBCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3", "smiles": "Cc1c(cccc1Br)[N+](=O)[O-]"}, {"compound_id": 2324842, "pref_name": "VEBRELTINIB", "inchikey": "QHXLXUIZUCJRKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3", "smiles": "Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cnn(C6CC6)c5)nn34)c(F)cc2n1"}, {"compound_id": 3230572, "pref_name": "BUTYL GLYCIDYL ETHER", "inchikey": "YSUQLAYJZDEMOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-2-3-4-8-5-7-6-9-7/h7H,2-6H2,1H3", "smiles": "CCCCOCC1CO1"}, {"compound_id": 3238867, "pref_name": "1-(2-NAPHTHYL)ETHANOL", "inchikey": "VCZANYLMPFRUHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-6,9,13H,7-8H2", "smiles": "OCCc1cc2ccccc2cc1"}, {"compound_id": 3204782, "pref_name": "TRISODIUM 8-[[4-METHYL-3-[(3-NITROBENZOYL)AMINO]BENZOYL]AMINO]NAPHTHALENE-1,3,5-TRISULPHONATE", "inchikey": "FQTYEEMSPBWVLV-UHFFFAOYSA-K", "inchi": "InChI=1/C25H19N3O13S3.3Na/c1-13-5-6-15(10-20(13)27-24(29)14-3-2-4-16(9-14)28(31)32)25(30)26-19-7-8-21(43(36,37)38)18-11-17(42(33,34)35)12-22(23(18)19)44(39,40)41;;;/h2-12H,1H3,(H,26,30)(H,27,29)(H,33,34,35)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(C2=CC(=CC(=C12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C3=CC=C(C(=C3)NC(=O)C4=CC=CC(=C4)[N+](=O)[O-])C"}, {"compound_id": 3219508, "pref_name": "ALUMINIUM DIHYDROGEN TRIPHOSPHATE", "inchikey": "QPLNUHHRGZVCLQ-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.H5O10P3/c;1-11(2,3)9-13(7,8)10-12(4,5)6/h;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q+3;/p-3", "smiles": "[Al+3].OP(O)(=O)OP([O-])(=O)OP([O-])([O-])=O"}, {"compound_id": 3241489, "pref_name": "(1-BUTYL-1H-INDOL-3-YL)(4-METHOXYNAPHTHALEN-1-YL)METHANONE", "inchikey": "PGOAKRPGOLHODL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23NO2/c1-3-4-15-25-16-21(18-10-7-8-12-22(18)25)24(26)20-13-14-23(27-2)19-11-6-5-9-17(19)20/h5-14,16H,3-4,15H2,1-2H3", "smiles": "CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)OC"}, {"compound_id": 3208959, "pref_name": "4P-HYDROXY-2,3P,4-TRICHLOROBIPHENYL", "inchikey": "IPQDZKABLRZERH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3O/c13-8-2-3-9(10(14)6-8)7-1-4-12(16)11(15)5-7/h1-6,16H", "smiles": "c1cc(c(cc1c1ccc(cc1Cl)Cl)Cl)O"}, {"compound_id": 3427234, "pref_name": "(CYCLOHEXYLAMINO)METHYLENEDIPHOSPHONIC ACID", "inchikey": "GBBBPWVJGMFZGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)8-6-4-2-1-3-5-6/h6-8H,1-5H2,(H2,9,10,11)(H2,12,13,14)", "smiles": "OP(=O)(O)C(NC1CCCCC1)P(=O)(O)O"}, {"compound_id": 3228692, "pref_name": "4-[[4-HYDROXY-3-[1-OXO-3-[3-(TRIFLUOROMETHYL)PHENYL]ALLYL]PHENYL]AMINO]-4-OXOBUTYRIC ACID", "inchikey": "YQDHPVFGGUCTPQ-GQCTYLIASA-N", "inchi": "InChI=1/C20H16F3NO5/c21-20(22,23)13-3-1-2-12(10-13)4-6-16(25)15-11-14(5-7-17(15)26)24-18(27)8-9-19(28)29/h1-7,10-11,26H,8-9H2,(H,24,27)(H,28,29)", "smiles": "O=C(O)CCC(=O)NC1=CC=C(O)C(=C1)C(=O)C=CC2=CC=CC(=C2)C(F)(F)F"}, {"compound_id": 3459472, "pref_name": "2-CHLORO-5-NITRO-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "KZTQXHJTRKKEEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN4O5S2/c15-12-6-3-9(19(21)22)7-11(12)13(20)18-14(25)17-8-1-4-10(5-2-8)26(16,23)24/h1-7H,(H2,16,23,24)(H2,17,18,20,25)", "smiles": "NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-])cc1"}, {"compound_id": 3457315, "pref_name": "1-(2,4-DICHLOROPHENYL)-3-(FURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "AJOIKJBJMCQVSB-GQCTYLIASA-N", "inchi": "InChI=1S/C13H8Cl2O2/c14-9-3-5-11(12(15)8-9)13(16)6-4-10-2-1-7-17-10/h1-8H/b6-4+", "smiles": "Clc1ccc(C(=O)\\C=C\\c2occc2)c(Cl)c1"}, {"compound_id": 3427609, "pref_name": "N-[(S)-2-(3-CHLORO-PHENYL)-4-(4-O-TOLYL-PIPERIDIN-1-YL)-BUTYL]-N-METHYL-BENZENESULFONAMIDE ", "inchikey": "SDPKOURSOIKXBE-AREMUKBSSA-N", "inchi": "InChI=1S/C29H35ClN2O2S/c1-23-9-6-7-14-29(23)24-15-18-32(19-16-24)20-17-26(25-10-8-11-27(30)21-25)22-31(2)35(33,34)28-12-4-3-5-13-28/h3-14,21,24,26H,15-20,22H2,1-2H3/t26-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC(CC1)c2ccccc2C)c3cccc(Cl)c3)S(=O)(=O)c4ccccc4"}, {"compound_id": 3260793, "pref_name": "BENZYL 3-METHYL-4-PHENYL-1-(P-TOLYLSULPHONYL)PIPERIDINE-4-CARBOXYLATE", "inchikey": "BKRKRKJVVVDWKX-UHFFFAOYSA-N", "inchi": "InChI=1/C27H29NO4S/c1-21-13-15-25(16-14-21)33(30,31)28-18-17-27(22(2)19-28,24-11-7-4-8-12-24)26(29)32-20-23-9-5-3-6-10-23/h3-16,22H,17-20H2,1-2H3", "smiles": "O=C(OCC=1C=CC=CC1)C2(C=3C=CC=CC3)CCN(CC2C)S(=O)(=O)C4=CC=C(C=C4)C"}, {"compound_id": 3450169, "pref_name": "(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-TRIS(ACETYLOXY)-6-(HYDROXYMETHYL)-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "GMWUKGFIBNNUQU-OKPVOZINSA-N", "inchi": "InChI=1S/C28H36O10/c1-15-12-21(34-16(2)30)24(36-18(4)32)27(14-29)22(37-25(33)19-10-8-7-9-11-19)13-20-23(35-17(3)31)28(15,27)38-26(20,5)6/h7-11,15,20-24,29H,12-14H2,1-6H3/t15-,20-,21+,22+,23-,24+,27-,28-/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(CO)[C@H](C[C@@H]3[C@@H](OC(=O)C)[C@]12OC3(C)C)OC(=O)c4ccccc4"}, {"compound_id": 3448167, "pref_name": "5-(DIMETHYLAMINOMETHYL)-1,2,3-DITHIANE HYDROGEN OXALATE", "inchikey": "XWHGKALYSNLDBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NS3.C2H2O4/c1-7(2)3-6-4-8-10-9-5-6;3-1(4)2(5)6/h6H,3-5H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CC1CSSSC1.OC(=O)C(=O)O"}, {"compound_id": 2320377, "pref_name": "PRADIGASTAT SODIUM", "inchikey": "MUZRGKSNUTWRAF-BHQIMSFRSA-M", "inchi": "InChI=1S/C25H24F3N3O2.Na/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33;/h5-12,14-17,31H,1-4,13H2,(H,32,33);/q;+1/p-1/t16-,17-;", "smiles": "O=C([O-])C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1.[Na+]"}, {"compound_id": 3209510, "pref_name": "2-METHYL-3-(TRIETHOXYSILYL)PROPANETHIOL", "inchikey": "IPJLELCCCCILNT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H24O3SSi/c1-5-11-15(12-6-2,13-7-3)9-10(4)8-14/h10,14H,5-9H2,1-4H3", "smiles": "SCC(C)C[Si](OCC)(OCC)OCC"}, {"compound_id": 3211995, "pref_name": "LITHIUM 4-ETHYLHEXANOATE", "inchikey": "XMSZNLYHBMXYJW-UHFFFAOYSA-M", "inchi": "InChI=1/C8H16O2.Li/c1-3-7(4-2)5-6-8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1", "smiles": "[Li+].O=C([O-])CCC(CC)CC"}, {"compound_id": 3209415, "pref_name": "1,3-CYCLOHEXANEDIONE, 2-[1-(ETHOXYAMINO)B", "inchikey": "NMHGOXYVOKDNHF-JXAWBTAJSA-N", "inchi": "InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,17H,5-11H2,1-4H3/b18-14-", "smiles": "CCCC(NOCC)=C1C(=O)CC(CC(C)SCC)CC1=O"}, {"compound_id": 2319895, "pref_name": "USISTAPIDE", "inchikey": "WSYALRNYQFNNGP-HKBQPEDESA-N", "inchi": "InChI=1S/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)/t31-/m0/s1", "smiles": "COC(=O)[C@H](c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1"}, {"compound_id": 3452311, "pref_name": "2-(-2-((4-HYDROXY-3-METHOXYBENZYLIDENE)HYDRAZONO)-3-P-TOLYL-2,3-DIHYDROTHIAZOL-4-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "VYJIAKLWPFENBV-KYMYYYNMSA-N", "inchi": "InChI=1S/C24H19N3O4S/c1-15-3-6-17(7-4-15)27-20(19-12-18(28)8-10-21(19)29)14-32-24(27)26-25-13-16-5-9-22(30)23(11-16)31-2/h3-14,30H,1-2H3/b25-13+,26-24-", "smiles": "COc1cc(\\C=N\\N=C\\2/SC=C(N2c3ccc(C)cc3)C4=CC(=O)C=CC4=O)ccc1O"}, {"compound_id": 3240195, "pref_name": "2-ACRYLAMIDO-2-METHYLPROPANESULPHONATE SODIUM SALT", "inchikey": "FWFUWXVFYKCSQA-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H13NO4S.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].CC(C)(CS([O-])(=O)=O)NC(=O)C=C"}, {"compound_id": 3459183, "pref_name": "1-CYCLOHEXYL-4-(1H-INDOLE-2-CARBONYL)PIPERAZINE-2,6-DIONE", "inchikey": "DYMXCIZFRXHSLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O3/c23-17-11-21(12-18(24)22(17)14-7-2-1-3-8-14)19(25)16-10-13-6-4-5-9-15(13)20-16/h4-6,9-10,14,20H,1-3,7-8,11-12H2", "smiles": "O=C(N1CC(=O)N(C2CCCCC2)C(=O)C1)c3cc4ccccc4[nH]3"}, {"compound_id": 3246219, "pref_name": "METHYL 5-ACETOXYHEXANOATE", "inchikey": "XZGQJRXRXRYNRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-7(13-8(2)10)5-4-6-9(11)12-3/h7H,4-6H2,1-3H3", "smiles": "CC(CCCC(=O)OC)OC(=O)C"}, {"compound_id": 2123247, "pref_name": "BUPIVACAINE HYDROCHLORIDE", "inchikey": "SIEYLFHKZGLBNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H", "smiles": "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl"}, {"compound_id": 3239870, "pref_name": "2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 5-[2-(1-ETHYLNAPHTHO[1,2-D]THIAZOL-2(3H)-YLIDENE)-1-[(1-ETHYLNAPHTHO[1,2-D]THIAZOL-2(3H)-YLIDENE)METHYL]ETHYLIDENE]-1,3-BIS(2-METHOXYETHYL)-", "inchikey": "RHJUONUPJMTLGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H38N4O5S2/c1-5-40-32(49-30-17-15-25-11-7-9-13-28(25)35(30)40)23-27(34-37(44)42(19-21-47-3)39(46)43(38(34)45)20-22-48-4)24-33-41(6-2)36-29-14-10-8-12-26(29)16-18-31(36)50-33/h7-18,23-24H,5-6,19-22H2,1-4H3/b32-23-,33-24+", "smiles": "CCn1/c(=CC(=C2C(=O)N(CCOC)C(=O)N(CCOC)C2=O)/C=c/2sc3ccc4ccccc4c3n2CC)/sc2ccc3ccccc3c12"}, {"compound_id": 3220341, "pref_name": "7-(2,6-DIMETHYL-4-PYRIDYL)-1-ETHYL-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "NLQFSXNYFCJEGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3/c1-4-21-10-16(19(23)24)18(22)15-6-5-13(9-17(15)21)14-7-11(2)20-12(3)8-14/h5-10H,4H2,1-3H3,(H,23,24)", "smiles": "CCn1cc(C(=O)O)c(=O)c2ccc(cc12)c1cc(C)nc(C)c1"}, {"compound_id": 3215757, "pref_name": "N-DESMETHYLTHIORIDAZINE ", "inchikey": "UFDCSHQNNVQXAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2S2/c1-23-16-9-10-20-18(14-16)22(13-11-15-6-4-5-12-21-15)17-7-2-3-8-19(17)24-20/h2-3,7-10,14-15,21H,4-6,11-13H2,1H3", "smiles": "CSc1ccc2c(c1)N(CCC1CCCCN1)c1ccccc1S2"}, {"compound_id": 3214369, "pref_name": "2-ETHYLHEXYL OCTANOATE", "inchikey": "HPUAIVNIHNEYPO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O2/c1-4-7-9-10-11-13-16(17)18-14-15(6-3)12-8-5-2/h15H,4-14H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CCCCCCC"}, {"compound_id": 3448567, "pref_name": "RAC-N-(2-THIAZOLYL)-2-ACETYLAMINO-2-ETHOXYCARBONYL-3-(2-FURYL)PROPANAMIDE", "inchikey": "XRBYOHNYKNQPES-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O5S/c1-3-22-13(21)15(18-10(2)19,9-11-5-4-7-23-11)12(20)17-14-16-6-8-24-14/h4-8H,3,9H2,1-2H3,(H,18,19)(H,16,17,20)", "smiles": "CCOC(=O)C(Cc1occc1)(NC(=O)C)C(=O)Nc2nccs2"}, {"compound_id": 3249362, "pref_name": "17,21-DIHYDROXY-16BETA-METHYLPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 21-BENZOATE", "inchikey": "IBKVCXOXJXABNY-SCKJBXJSSA-N", "inchi": "InChI=1S/C29H32O5/c1-18-15-24-22-10-9-20-16-21(30)11-13-27(20,2)23(22)12-14-28(24,3)29(18,33)25(31)17-34-26(32)19-7-5-4-6-8-19/h4-8,11-13,16,18,22,24,33H,9-10,14-15,17H2,1-3H3/t18-,22-,24-,27+,28-,29-/m1/s1", "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC2(C)C1(O)C(=O)COC(=O)c1ccccc1"}, {"compound_id": 3227423, "pref_name": "5-METHYL-5-PHENYLPIPERIDIN-2-ONE", "inchikey": "VUKGJPNDNWZTOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NO/c1-12(8-7-11(14)13-9-12)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)", "smiles": "O=C1NCC(C=2C=CC=CC2)(C)CC1"}, {"compound_id": 3243942, "pref_name": "(5A,6A)-17-ALLYL-7,8-DIDEHYDRO-4,5-EPOXY-3-METHOXYMORPHINAN-6-OL", "inchikey": "XAOWELGMJQTJQR-WYIOCLOVSA-N", "inchi": "InChI=1/C20H23NO3/c1-3-9-21-10-8-20-13-5-6-15(22)19(20)24-18-16(23-2)7-4-12(17(18)20)11-14(13)21/h3-7,13-15,19,22H,1,8-11H2,2H3", "smiles": "OC1C=CC2C3N(CC=C)CCC42C5=C(OC14)C(OC)=CC=C5C3"}, {"compound_id": 3200026, "pref_name": "(1-CYANOCYCLOHEXYL)ACETIC ACID", "inchikey": "YGFXLCAKCKPSQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-6H2,(H,11,12)", "smiles": "OC(=O)CC1(CCCCC1)C#N"}, {"compound_id": 3446720, "pref_name": "2-(2,4-DIFLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-5-TRIMETHYLSILYL-2-PENTANOL", "inchikey": "KBKYNXFBFKZUIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23F2N3OSi/c1-23(2,3)8-4-7-16(22,10-21-12-19-11-20-21)14-6-5-13(17)9-15(14)18/h5-6,9,11-12,22H,4,7-8,10H2,1-3H3", "smiles": "C[Si](C)(C)CCCC(O)(Cn1cncn1)c2ccc(F)cc2F"}, {"compound_id": 3437703, "pref_name": "7-CHLORO-3,4-DIHYDROBENZO[B]OXEPIN-5(2H)-ONE", "inchikey": "SWNUBBODNFTNPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClO2/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6H,1-2,5H2", "smiles": "Clc1ccc2OCCCC(=O)c2c1"}, {"compound_id": 3430840, "pref_name": "LARICIRESINOL", "inchikey": "MHXCIKYXNYCMHY-AUSJPIAWSA-N", "inchi": "InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1", "smiles": "COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c3ccc(O)c(OC)c3)ccc1O"}, {"compound_id": 3454248, "pref_name": "N'-TERT-BUTYL-N'-(2-CHLOROBENZOYL)-3,4-DIMETHYLBENZOHYDRAZIDE", "inchikey": "DQXWHYDKDDYWRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O2/c1-13-10-11-15(12-14(13)2)18(24)22-23(20(3,4)5)19(25)16-8-6-7-9-17(16)21/h6-12H,1-5H3,(H,22,24)", "smiles": "Cc1ccc(cc1C)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C"}, {"compound_id": 3456761, "pref_name": "TETRACENOMYCIN D", "inchikey": "RZKZJERAFMFNMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3", "smiles": "Cc1cc(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12"}, {"compound_id": 3440189, "pref_name": "DIFTRIFMEOURON", "inchikey": "TXZCJLMBVJZJPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F5N2O3/c16-10-2-1-3-11(17)12(10)13(23)22-14(24)21-8-4-6-9(7-5-8)25-15(18,19)20/h1-7H,(H2,21,22,23,24)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(OC(F)(F)F)cc2"}, {"compound_id": 3205962, "pref_name": "1-OXASPIRO[4.5]DECA-3,6-DIENE, 2,7-DIMETHYL-10-(1-METHYLETHYL)-", "inchikey": "QQLMXACDDRGTPU-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H22O/c1-10(2)13-6-5-11(3)9-14(13)8-7-12(4)15-14/h7-10,12-13H,5-6H2,1-4H3/t12-,13-,14+/m1/s1", "smiles": "CC(C)C1CCC(C)=CC11OC(C)C=C1"}, {"compound_id": 3256874, "pref_name": "IOPROCEMIC ACID", "inchikey": "LLLMGEDYKIIGPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14I3NO3/c1-3-17(7(2)18)13-10(15)6-9(14)8(12(13)16)4-5-11(19)20/h6H,3-5H2,1-2H3,(H,19,20)", "smiles": "CCN(C(C)=O)c1c(I)cc(I)c(CCC(O)=O)c1I"}, {"compound_id": 3216242, "pref_name": "2,3-DIHYDRO-7-(TRIFLUOROMETHYL)-4H-1,2,4-BENZOTHIADIAZINE-4-ETHANOL 1,1-DIOXIDE", "inchikey": "OAPYSZQSGQYCSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11F3N2O3S/c11-10(12,13)7-1-2-8-9(5-7)19(17,18)14-6-15(8)3-4-16/h1-2,5,14,16H,3-4,6H2", "smiles": "O=S1(=O)NCN(C2=CC=C(C=C21)C(F)(F)F)CCO"}, {"compound_id": 3237158, "pref_name": "DIAMMONIUM PEROXYDISULFATE", "inchikey": "JRKICGRDRMAZLK-UHFFFAOYSA-N", "inchi": "InChI=1S/2H3N.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h2*1H3;(H,1,2,3)(H,4,5,6)", "smiles": "[NH4+].[NH4+].[O-][S](=O)(=O)OO[S]([O-])(=O)=O"}, {"compound_id": 3432365, "pref_name": "1-[3-(FURAN-2-YL)-4,5-DIHYDRO-5-(4-METHOXYPHENYL)-PYRAZOL-1-YL]ETHANONE ", "inchikey": "BDNBFLNTGGGOFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-11(19)18-15(12-5-7-13(20-2)8-6-12)10-14(17-18)16-4-3-9-21-16/h3-9,15H,10H2,1-2H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)C)c3occc3"}, {"compound_id": 3431598, "pref_name": "VERRUCULOGEN TR-2", "inchikey": "RIXDFYAJYWMUMR-SFMXACBGSA-N", "inchi": "InChI=1S/C21H29N3O4/c1-20(2,26)18-17-16(14-7-6-13(28-3)9-15(14)22-17)19(25)21(27)11-23-8-4-5-12(23)10-24(18)21/h6-7,9,12,18-19,22,25-27H,4-5,8,10-11H2,1-3H3/t12-,18+,19-,21+/m0/s1", "smiles": "COc1ccc2c3[C@H](O)[C@]4(O)CN5CCC[C@H]5CN4[C@H](c3[nH]c2c1)C(C)(C)O"}, {"compound_id": 3454380, "pref_name": "2-ETHOXY-4-PHENYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "BQIUACYCESKGGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Cl3N3O/c1-2-19-11-17-9(8-6-4-3-5-7-8)16-10(18-11)12(13,14)15/h3-7H,2H2,1H3", "smiles": "CCOc1nc(nc(n1)C(Cl)(Cl)Cl)c2ccccc2"}, {"compound_id": 2324596, "pref_name": "KO-947", "inchikey": "ODIUJYZERXVGEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N5O/c27-21-23-18-11-19-17(20(25-24-19)15-6-8-22-9-7-15)10-16(18)13-26(21)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,23,27)(H,24,25)", "smiles": "O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1"}, {"compound_id": 3255228, "pref_name": "1-TRIDECANAMINE, N-TRIDECYL-", "inchikey": "PZFYOFFTIYJCEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H55N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3", "smiles": "CCCCCCCCCCCCCNCCCCCCCCCCCCC"}, {"compound_id": 3229951, "pref_name": "2-PROPYLHEPTYL ACRYLATE", "inchikey": "RXBOCDZLKBPILN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-4-7-8-10-12(9-5-2)11-15-13(14)6-3/h6,12H,3-5,7-11H2,1-2H3", "smiles": "CCCCCC(CCC)COC(=O)C=C"}, {"compound_id": 3456705, "pref_name": "1,1,1-TRIFLUORO-3-(HEPTYLTHIO)PROPAN-2-ONE", "inchikey": "ZDZYMAJGQCKTDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17F3OS/c1-2-3-4-5-6-7-15-8-9(14)10(11,12)13/h2-8H2,1H3", "smiles": "CCCCCCCSCC(=O)C(F)(F)F"}, {"compound_id": 3219455, "pref_name": "DIBUTYL PHENYL PHOSPHATE", "inchikey": "YICSVBJRVMLQNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23O4P/c1-3-5-12-16-19(15,17-13-6-4-2)18-14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3", "smiles": "CCCCOP(=O)(OCCCC)Oc1ccccc1"}, {"compound_id": 3202548, "pref_name": "ETHYL 4-DIETHYLAMINOBENZOATE", "inchikey": "XPKFLEVLLPKCIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-4-14(5-2)12-9-7-11(8-10-12)13(15)16-6-3/h7-10H,4-6H2,1-3H3", "smiles": "CCOC(=O)c1ccc(cc1)N(CC)CC"}, {"compound_id": 3452328, "pref_name": "5-((3-(6-CHLORO-2-OXO-2H-CHROMENE-3-YL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)-DIHYDROTHIOXOPYRIMIDINE-4,6(1H,5H)-DIONE", "inchikey": "DFZIJDIVRPYUEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13ClN4O4S/c24-14-6-7-18-12(8-14)9-16(22(31)32-18)19-13(10-17-20(29)25-23(33)26-21(17)30)11-28(27-19)15-4-2-1-3-5-15/h1-11H,(H2,25,26,29,30,33)", "smiles": "Clc1ccc2OC(=O)C(=Cc2c1)c3nn(cc3C=C4C(=O)NC(=S)NC4=O)c5ccccc5"}, {"compound_id": 3433166, "pref_name": "N-(4-(5-CYANO-4,5-DIHYDROISOXAZOL-3-YL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "VIQIMCCCYPSFCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12F2N4O3/c19-13-2-1-3-14(20)16(13)17(25)23-18(26)22-11-6-4-10(5-7-11)15-8-12(9-21)27-24-15/h1-7,12H,8H2,(H2,22,23,25,26)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)C3=NOC(C3)C#N"}, {"compound_id": 3234749, "pref_name": "3,4-METHYLENEDIOXY-N-PROPYLAMPHETAMINE", "inchikey": "LBXMQBTXOLBCCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12/h4-5,8,10,14H,3,6-7,9H2,1-2H3", "smiles": "CCCNC(C)Cc1ccc2OCOc2c1"}, {"compound_id": 3216340, "pref_name": "2-NAPHTHALENESULFONIC ACID, 5-AMINO-", "inchikey": "UWPJYQYRSWYIGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)", "smiles": "Nc1cccc2cc(ccc12)S(O)(=O)=O"}, {"compound_id": 3221011, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 12 EO", "inchikey": "ZJVJOUPPCWPJSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H96O17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-52-21-23-54-25-27-56-29-31-58-33-35-60-37-39-62-41-43-64-44-42-63-40-38-61-36-34-59-32-30-57-28-26-55-24-22-53-20-18-48(51)65-46-47(50)45-49/h47,49-50H,2-46H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3434234, "pref_name": "2-(3-METHOXYPHENYL)ETHANETHIOAMIDE", "inchikey": "KMQKWJXEEQUMLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NOS/c1-11-8-4-2-3-7(5-8)6-9(10)12/h2-5H,6H2,1H3,(H2,10,12)", "smiles": "COc1cccc(CC(=S)N)c1"}, {"compound_id": 3449584, "pref_name": "1-METHYL-4-(2,2,2-TRIFLUOROETHYLCARBAMOYL)-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "PXXHCVMQAYNVTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10F3N3O4S/c1-14-3-5(6(15)12-4-8(9,10)11)7(13-14)18-19(2,16)17/h3H,4H2,1-2H3,(H,12,15)", "smiles": "Cn1cc(C(=O)NCC(F)(F)F)c(OS(=O)(=O)C)n1"}, {"compound_id": 3236723, "pref_name": "ANTIMYCIN A1", "inchikey": "UIFFUZWRFRDZJC-SBOOETFBSA-N", "inchi": "InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1", "smiles": "CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O"}, {"compound_id": 3437400, "pref_name": "2-(8-CHLORO-3-(4-ETHOXYBENZYLIDENE)-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "NTMNLSBGCSZRJZ-GXDHUFHOSA-N", "inchi": "InChI=1S/C20H18ClNO4/c1-2-26-15-8-6-13(7-9-15)10-14-11-22(12-18(23)24)19-16(20(14)25)4-3-5-17(19)21/h3-10H,2,11-12H2,1H3,(H,23,24)/b14-10+", "smiles": "CCOc1ccc(\\C=C\\2/CN(CC(=O)O)c3c(Cl)cccc3C2=O)cc1"}, {"compound_id": 3236212, "pref_name": "3-CYCLOHEXYL-5-[4-(3-ETHYL-4,5-DIPHENYLOXAZOL-2(3H)-YLIDENE)-1-METHYLBUT-2-ENYLIDENE]-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "CCVIWMKJHOBSDI-UHFFFAOYSA-N", "inchi": "InChI=1/C31H32N2O2S2/c1-3-32-26(35-28(24-17-9-5-10-18-24)27(32)23-15-7-4-8-16-23)21-13-14-22(2)29-30(34)33(31(36)37-29)25-19-11-6-12-20-25/h4-5,7-10,13-18,21,25H,3,6,11-12,19-20H2,1-2H3", "smiles": "O=C1C(SC(=S)N1C2CCCCC2)=C(C=CC=C3OC(C=4C=CC=CC4)=C(C=5C=CC=CC5)N3CC)C"}, {"compound_id": 3231365, "pref_name": "2-(2-(2-(OCTYLOXY)ETHOXY)ETHOXY)ETHAN-1-OL", "inchikey": "XIVLVYLYOMHUGB-UHFFFAOYSA-N", "smiles": "CCCCCCCCOCCOCCOCCO"}, {"compound_id": 2123854, "pref_name": "ERAVACYCLINE DIHYDROCHLORIDE", "inchikey": "JYCNMRVZELJVAW-RZVFYPHASA-N", "inchi": "InChI=1S/C27H31FN4O8.2ClH/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39;;/h9,11,13,20,34,36-37,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33);2*1H/t11-,13-,20-,27-;;/m0../s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12.Cl.Cl"}, {"compound_id": 3452638, "pref_name": "(Z)-1-(3-(DIMETHYLAMINO)PROPYL)-5-FLUORO-3-(PHENYL(1HPYRROL-2-YL)METHYLENE)INDOLIN-2-ONE HYDROCHLORIDE", "inchikey": "VEXZVFZUJZVMNP-YJACDMIVSA-N", "inchi": "InChI=1S/C24H24FN3O.ClH/c1-27(2)14-7-15-28-21-12-11-18(25)16-19(21)23(24(28)29)22(20-10-6-13-26-20)17-8-4-3-5-9-17;/h3-6,8-13,16,26H,7,14-15H2,1-2H3;1H/b23-22-;", "smiles": "Cl.CN(C)CCCN1C(=O)\\C(=C(\\c2ccccc2)/c3ccc[nH]3)\\c4cc(F)ccc14"}, {"compound_id": 3453116, "pref_name": "2-BROMO-N'-[(1Z)-(2-HYDROXYPHENYL)METHYLENE]-5-METHOXYBENZOHYDRAZIDE", "inchikey": "WEOGFHJUNACYTM-MFOYZWKCSA-N", "inchi": "InChI=1S/C15H13BrN2O3/c1-21-11-6-7-13(16)12(8-11)15(20)18-17-9-10-4-2-3-5-14(10)19/h2-9,19H,1H3,(H,18,20)/b17-9-", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C/c2ccccc2O"}, {"compound_id": 3207508, "pref_name": "ACETIC ACID, (4-OCTYLPHENOXY)-", "inchikey": "DWUYSEMDJQMICY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)19-13-16(17)18/h9-12H,2-8,13H2,1H3,(H,17,18)", "smiles": "CCCCCCCCc1ccc(OCC(O)=O)cc1"}, {"compound_id": 3209348, "pref_name": "HEXADECYL DIHYDROGEN PHOSPHATE", "inchikey": "ZUVCYFMOHFTGDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H2,17,18,19)", "smiles": "CCCCCCCCCCCCCCCCO[P](O)(O)=O"}, {"compound_id": 3201412, "pref_name": "3-METHYLBUTYL (2,4,5-TRICHLOROPHENOXY)ACETATE", "inchikey": "NFRJTLQGBCZKIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl3O3/c1-8(2)3-4-18-13(17)7-19-12-6-10(15)9(14)5-11(12)16/h5-6,8H,3-4,7H2,1-2H3", "smiles": "CC(C)CCOC(=O)COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3447582, "pref_name": "2-(7-FLUORO-4-(3-IODOPROP-2-YNYL)-2-METHYL-3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "LPCKJIUBKFVRRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12FIN2O4/c1-11-18(25)23(8-4-7-22)16-10-15(14(21)9-17(16)28-11)24-19(26)12-5-2-3-6-13(12)20(24)27/h2-3,5-6,9-11H,8H2,1H3", "smiles": "CC1Oc2cc(F)c(cc2N(CC#CI)C1=O)N3C(=O)c4ccccc4C3=O"}, {"compound_id": 3241902, "pref_name": "2-(BENZYLMETHYLAMINO)ETHYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATEMONOHYDROCHLORIDE", "inchikey": "OEIGWXLWQNTHHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,22,24H,13-14,16H2,1-4H3", "smiles": "[H+].[Cl-].COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCCN(C)Cc3ccccc3)C;Cl.COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1;COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCCN(C)Cc3ccccc3)C;COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1;COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCN(C)Cc1ccccc1"}, {"compound_id": 3228664, "pref_name": "1-(2-CHLOROETHYL)-4-ETHYL-1,4-DIHYDRO-5H-TETRAZOL-5-ONE", "inchikey": "CKOJGMKAXXTOLV-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9ClN4O/c1-2-9-5(11)10(4-3-6)8-7-9/h2-4H2,1H3", "smiles": "O=C1N(N=NN1CCCl)CC"}, {"compound_id": 3261228, "pref_name": "CIS-CAPTAFOL", "inchikey": "JHRWWRDRBPCWTF-OLQVQODUSA-N", "inchi": "InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2/t5-,6+", "smiles": "ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O"}, {"compound_id": 3208227, "pref_name": "ETAMINILE", "inchikey": "CNKVQTMWLAZAPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2/c1-5-15(12-16,11-13(2)17(3)4)14-9-7-6-8-10-14/h6-10,13H,5,11H2,1-4H3", "smiles": "CCC(CC(C)N(C)C)(C#N)c1ccccc1"}, {"compound_id": 3452975, "pref_name": "N-(4-CYANO-PHENYL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "HYGATCPMGQMDMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12N4O4S/c21-10-12-5-7-14(8-6-12)22-17(25)11-29-20-24-23-18(28-20)15-9-13-3-1-2-4-16(13)27-19(15)26/h1-9H,11H2,(H,22,25)", "smiles": "O=C(CSc1oc(nn1)C2=Cc3ccccc3OC2=O)Nc4ccc(cc4)C#N"}, {"compound_id": 3211819, "pref_name": "AMINES, C16-22-TERT-ALKYL", "inchikey": "JRBAVVHMQRKGLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41N/c1-19(2,3)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20/h4-18,20H2,1-3H3", "smiles": "CC(C)(C)CCCCCCCCCCCCCCCN"}, {"compound_id": 3215623, "pref_name": "2-(CHLOROMETHYL)-2-METHYLOXIRANE", "inchikey": "VVHFXJOCUKBZFS-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7ClO/c1-4(2-5)3-6-4/h2-3H2,1H3", "smiles": "ClCC1(OC1)C"}, {"compound_id": 3450073, "pref_name": "5-[[4-(1-NAPHTHYLACETOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "VMQFAPJWYMVQGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O3S/c25-20(13-16-6-3-5-15-4-1-2-7-18(15)16)27-17-10-8-14(9-11-17)12-19-21(26)24-22(28)23-19/h1-11,19H,12-13H2,(H2,23,24,26,28)", "smiles": "O=C(Cc1cccc2ccccc12)Oc3ccc(CC4NC(=S)NC4=O)cc3"}, {"compound_id": 3243927, "pref_name": "2-ETHYLCYCLOPENTAN-1-ONE", "inchikey": "PPTKUTYPOKHBTL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O/c1-2-6-4-3-5-7(6)8/h6H,2-5H2,1H3", "smiles": "O=C1CCCC1CC"}, {"compound_id": 3236692, "pref_name": "2-BUTANONE, 4-(METHYLTHIO)-", "inchikey": "DRGHCRKOWMAZAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3", "smiles": "CSCCC(=O)C"}, {"compound_id": 3257933, "pref_name": "2,4-DIHYDROXY-N-(2-METHOXYPHENYL)BENZAMIDE", "inchikey": "UITHTODMDGCMNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO4/c1-19-13-5-3-2-4-11(13)15-14(18)10-7-6-9(16)8-12(10)17/h2-8,16-17H,1H3,(H,15,18)", "smiles": "COc1ccccc1NC(=O)c1ccc(O)cc1O"}, {"compound_id": 3193254, "pref_name": "FLOSULIDE", "inchikey": "CXJONBHNIJFARE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F2NO4S/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3", "smiles": "C[S](=O)(=O)Nc1cc2CCC(=O)c2cc1Oc3ccc(F)cc3F"}, {"compound_id": 2128117, "pref_name": "SALMETEROL", "inchikey": "GIIZNNXWQWCKIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2", "smiles": "OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O"}, {"compound_id": 3433509, "pref_name": "N-(2,6-DIFLUOROBENZOYL)-N'-(2-HEPTAFLUOROISOPROPYL-4-BROMOPHENYL)UREA", "inchikey": "MDHSXUMSIGPOSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H8BrF9N2O2/c18-7-4-5-11(8(6-7)15(21,16(22,23)24)17(25,26)27)28-14(31)29-13(30)12-9(19)2-1-3-10(12)20/h1-6H,(H2,28,29,30,31)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Br)cc2C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3241169, "pref_name": "8-HETE", "inchikey": "NLUNAYAEIJYXRB-HEJOTXCHSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+", "smiles": "CCCCC/C=CC/C=CC=CC(C/C=CCCCC(=O)O)O"}, {"compound_id": 3226685, "pref_name": "4H-1-BENZOPYRAN-4-ONE, 3-(4-HYDROXYPHENYL)-7-(1-METHYLETHOXY)-", "inchikey": "DEQMUPGWSXUDKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O4/c1-11(2)22-14-7-8-15-17(9-14)21-10-16(18(15)20)12-3-5-13(19)6-4-12/h3-11,19H,1-2H3", "smiles": "CC(C)Oc1ccc2c(c1)occ(c1ccc(cc1)O)c2=O"}, {"compound_id": 3230855, "pref_name": "1,2,3,-TRICHLORO-1,3-BUTADIENE", "inchikey": "ZFBGKBGUMMBBMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3Cl3/c1-2-3(5)4(6)7/h2H,1H2", "smiles": "ClC(Cl)=C(Cl)C=C"}, {"compound_id": 3439497, "pref_name": "[4,5-DIHYDRO-5-(2,5-DIMETHOXYPHENYL)-3-(NAPHTH-2-YL)-1H-PYRAZOL-1-YL]-ETHANONE", "inchikey": "MUCXKQJRCINITL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O3/c1-27-19-9-10-23(28-2)20(14-19)22-15-21(24-25(22)11-12-26)18-8-7-16-5-3-4-6-17(16)13-18/h3-10,12-14,22H,11,15H2,1-2H3", "smiles": "COc1ccc(OC)c(c1)C2CC(=NN2CC=O)c3ccc4ccccc4c3"}, {"compound_id": 3457965, "pref_name": "2-(4-(3-(5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YLTHIO)PROPYL)PIPERAZIN-1-YL)BENZO[D]OXAZOLE", "inchikey": "HKMPRRQXRGMWET-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N5O3S/c1-29-18-9-7-17(8-10-18)21-25-26-23(31-21)32-16-4-11-27-12-14-28(15-13-27)22-24-19-5-2-3-6-20(19)30-22/h2-3,5-10H,4,11-16H2,1H3", "smiles": "COc1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4oc5ccccc5n4)nn2"}, {"compound_id": 3449698, "pref_name": "DEMETHYLISOSWIETENOLIDE", "inchikey": "ROKYXBSEDRVXDG-NOBXIWRESA-N", "inchi": "InChI=1S/C26H32O9/c1-24(2)19(18(28)23(31)35-32)26(4)15-5-7-25(3)16(13(15)9-14(20(24)29)21(26)30)10-17(27)34-22(25)12-6-8-33-11-12/h6,8,11,14-15,18-20,22,28-29,32H,5,7,9-10H2,1-4H3/t14-,15-,18+,19-,20+,22-,25+,26+/m0/s1", "smiles": "CC1(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@](C)([C@H]1[C@@H](O)C(=O)OO)C2=O"}, {"compound_id": 3241636, "pref_name": "DIPHENYL ETHER, MONOCHLORO TRIISOBUTYL DERIVATIVE", "inchikey": "PZYZUOKCAVTIMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33ClO/c1-16(2)12-20-21(13-17(3)4)23(25)15-24(22(20)14-18(5)6)26-19-10-8-7-9-11-19/h7-11,15-18H,12-14H2,1-6H3", "smiles": "CC(C)Cc1c(Cl)cc(Oc2ccccc2)c(CC(C)C)c1CC(C)C"}, {"compound_id": 3201061, "pref_name": "2-[4-(2,3-EPOXYPROPOXY)PHENYL]ACETAMIDE", "inchikey": "SOGKXLVYZZXFTN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO3/c12-11(13)5-8-1-3-9(4-2-8)14-6-10-7-15-10/h1-4,10H,5-7H2,(H2,12,13)", "smiles": "O=C(N)CC1=CC=C(OCC2OC2)C=C1"}, {"compound_id": 3213779, "pref_name": "BENZAMIDE, N-[4-[[5-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL]-", "inchikey": "HZCNWAWXJDZEHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H25N3O6/c46-37-25-15-7-8-16-26(25)38(47)36-32(45-42(51)24-13-5-2-6-14-24)22-21-31(35(36)37)43-29-19-9-17-27-33(29)39(48)28-18-10-20-30(34(28)40(27)49)44-41(50)23-11-3-1-4-12-23/h1-22,43H,(H,44,50)(H,45,51)", "smiles": "O=C(Nc1cccc2c1C(=O)c1cccc(Nc3c4C(=O)c5c(cccc5)C(=O)c4c(NC(=O)c4ccccc4)cc3)c1C2=O)c1ccccc1"}, {"compound_id": 3198642, "pref_name": "1-(BENZYLOXY)-4-[2-(CYCLOPROPYLMETHOXY)ETHYL]BENZENE", "inchikey": "MJXKOFSFYPVTSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O2/c1-2-4-17(5-3-1)15-21-19-10-8-16(9-11-19)12-13-20-14-18-6-7-18/h1-5,8-11,18H,6-7,12-15H2", "smiles": "C(Cc1ccc(OCc2ccccc2)cc1)OCC1CC1"}, {"compound_id": 3232873, "pref_name": "3-OXOBUTANAMIDE", "inchikey": "GCPWJFKTWGFEHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)", "smiles": "CC(=O)CC(N)=O"}, {"compound_id": 3457638, "pref_name": "6-(3,5-DIMETHYLPHENYLTHIO)-5-ETHYL-1-(2-HYDROXYETHOXY)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "CCOSIGQIILBMJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O4S/c1-4-13-14(20)17-16(21)18(22-6-5-19)15(13)23-12-8-10(2)7-11(3)9-12/h7-9,19H,4-6H2,1-3H3,(H,17,20,21)", "smiles": "CCC1=C(Sc2cc(C)cc(C)c2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3214485, "pref_name": "BUTAN-2-ONE O-[[[[1,3,3-TRIMETHYL-5-[[[[(1-METHYLPROPYLIDENE)AMINO]OXY]CARBONYL]AMINO]CYCLOHEXYL]METHYL]AMINO]CARBONYL]OXIME", "inchikey": "KYPAKYGHFWEDLY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H36N4O4/c1-8-14(3)23-27-17(25)21-13-20(7)11-16(10-19(5,6)12-20)22-18(26)28-24-15(4)9-2/h16H,8-13H2,1-7H3,(H,21,25)(H,22,26)", "smiles": "O=C(ON=C(C)CC)NCC1(C)CC(NC(=O)ON=C(C)CC)CC(C)(C)C1"}, {"compound_id": 3193775, "pref_name": "4-BROMOBENZYL BROMIDE", "inchikey": "YLRBJYMANQKEAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Br2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2", "smiles": "BrCc1ccc(Br)cc1"}, {"compound_id": 3256562, "pref_name": "2-(N-BUTYLPERFLUOROOCTANESULFONAMIDO)ETHYL ACRYLATE", "inchikey": "AQQNNAXBGPWALO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F17NO4S/c1-3-5-6-35(7-8-39-9(36)4-2)40(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h4H,2-3,5-8H2,1H3", "smiles": "CCCCN(CCOC(=O)C=C)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3200560, "pref_name": "HETISAN-2,11,13-TRIOL", "inchikey": "PIWJSAMCEMZIDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3", "smiles": "C[C@@]12C[C@@H](C[C@]34[C@@H]1C5C[C@]67[C@H]3[C@@H]([C@H]([C@@H](C6C4N5C2)O)C(=C)C7)O)O"}, {"compound_id": 3442983, "pref_name": "1-TERT-BUTYL-7-(3,5-DIMETHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "FUKRPRFEHOSVRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O3/c1-12-9-22(10-13(2)21-12)14-6-7-15-17(8-14)23(20(3,4)5)11-16(18(15)24)19(25)26/h6-8,11-13,21H,9-10H2,1-5H3,(H,25,26)", "smiles": "CC1CN(CC(C)N1)c2ccc3C(=O)C(=CN(c3c2)C(C)(C)C)C(=O)O"}, {"compound_id": 3245870, "pref_name": "PERISOXAL", "inchikey": "XKFIQZCHJUUSBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2", "smiles": "OC(CN1CCCCC1)c2cc(on2)c3ccccc3.OC(CN4CCCCC4)c5cc(on5)c6ccccc6.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O"}, {"compound_id": 3217359, "pref_name": "BUTYL 4-HYDROXYVALERATE", "inchikey": "PLFNUXAEBDNRIT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O3/c1-3-4-7-12-9(11)6-5-8(2)10/h8,10H,3-7H2,1-2H3", "smiles": "O=C(OCCCC)CCC(O)C"}, {"compound_id": 3454093, "pref_name": "3,4-DICHLORO-N,N-DIMETHYL-N'-TOSYLBENZIMIDAMIDE", "inchikey": "IMTOUHLJWIISBS-MNDPQUGUSA-N", "inchi": "InChI=1S/C16H16Cl2N2O2S/c1-11-4-7-13(8-5-11)23(21,22)19-16(20(2)3)12-6-9-14(17)15(18)10-12/h4-10H,1-3H3/b19-16-", "smiles": "CN(C)\\C(=N/S(=O)(=O)c1ccc(C)cc1)\\c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3215995, "pref_name": "2,3,4-TRIMETHOXYBENZYLAMINE", "inchikey": "QWZMCOACPDTUIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3", "smiles": "COc1ccc(CN)c(OC)c1OC"}, {"compound_id": 3250278, "pref_name": "FLUTONIDINE", "inchikey": "JRHAZUZJGIYZHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12FN3/c11-8-1-2-9(12)7(5-8)6-10-13-3-4-14-10/h1-2,5H,3-4,6,12H2,(H,13,14)", "smiles": "[Cl-].Nc1ccc(F)cc1CC2=NCC[NH2+]2"}, {"compound_id": 3427322, "pref_name": "(E)-TERT-BUTYL 2-CYANO-2-(METHOXYIMINO)ACETYLCARBAMATE ", "inchikey": "PZTLLABAWWTSAL-WUXMJOGZSA-N", "inchi": "InChI=1S/C9H13N3O4/c1-9(2,3)16-8(14)11-7(13)6(5-10)12-15-4/h1-4H3,(H,11,13,14)/b12-6+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC(=O)OC(C)(C)C"}, {"compound_id": 3216846, "pref_name": "HEXADECANEDIOIC ACID", "inchikey": "QQHJDPROMQRDLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)", "smiles": "C(CCCCCCCC(=O)O)CCCCCCC(=O)O"}, {"compound_id": 3445724, "pref_name": "(S)-1-BENZYL-3-(3,5-DIMETHYLPHENYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "RKKCCAWGTUKCPZ-ULUWBBDRSA-N", "inchi": "InChI=1S/C27H32N2O6/c1-16-11-17(2)13-19(12-16)29-21(30)14-20(28(26(29)31)15-18-9-7-6-8-10-18)22-23(32-5)24-25(33-22)35-27(3,4)34-24/h6-13,20,22-25H,14-15H2,1-5H3/t20-,22+,23-,24+,25+/m0/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(C(=O)N3Cc4ccccc4)c5cc(C)cc(C)c5"}, {"compound_id": 3236017, "pref_name": "BENZENEDIAZONIUM, 4-[ETHYL(PHENYLMETHYL)AMINO]-, TETRAFLUOROBORATE(1-)", "inchikey": "CYOCOPFRHXZYGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N3/c1-2-18(12-13-6-4-3-5-7-13)15-10-8-14(17-16)9-11-15/h3-11H,2,12H2,1H3/q+1", "smiles": "F[B-](F)(F)F.CCN(Cc1ccccc1)c1ccc(cc1)[N+]#N"}, {"compound_id": 3236701, "pref_name": "2-METHYLPROPANE-1,2-DIOL", "inchikey": "BTVWZWFKMIUSGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3", "smiles": "CC(C)(O)CO"}, {"compound_id": 3237133, "pref_name": "NICODICODINE [INN:BAN:DCF]", "inchikey": "GTGRMWCOZHEYRL-MJFIPZRTSA-N", "inchi": "InChI=1S/C24H26N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-5,7,10,13,16-17,19,22H,6,8-9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1", "smiles": "COc1c2O[C@H]3[C@H](CC[C@H]4[C@H]5Cc(cc1)c2[C@@]34CCN5C)OC(=O)c1cnccc1"}, {"compound_id": 3255742, "pref_name": "2-AMINOETHYL STEARATE", "inchikey": "GKZOXESZAALTKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h2-19,21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCN"}, {"compound_id": 3238215, "pref_name": "1-[4-(DIFLUOROMETHOXY)PHENYL]ETHAN-1-ONE", "inchikey": "GIGWRVLNOYPOIT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8F2O2/c1-6(12)7-2-4-8(5-3-7)13-9(10)11/h2-5,9H,1H3", "smiles": "O=C(C1=CC=C(OC(F)F)C=C1)C"}, {"compound_id": 3452707, "pref_name": "1-(4'-O-BETA-D-GLUCOPYRANOSYLOXY-2'-HYDROXYPHENYL)-3-(2-PYRIDYL)-PROPANE-1,3-DIONE", "inchikey": "XDBAGXXGFDKSAO-OUUBHVDSSA-N", "inchi": "InChI=1S/C20H21NO9/c22-9-16-17(26)18(27)19(28)20(30-16)29-10-4-5-11(13(23)7-10)14(24)8-15(25)12-3-1-2-6-21-12/h1-7,16-20,22-23,26-28H,8-9H2/t16-,17-,18+,19-,20-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2ccc(C(=O)CC(=O)c3ccccn3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3434364, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-(3-CYANOPHENYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "QSGQPTBLDPLVQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18ClN7O3/c27-21-7-6-18(13-31-21)14-32-8-9-33-24(19-4-1-3-17(11-19)12-28)26(15-29,16-30)22(20-5-2-10-37-20)23(25(32)33)34(35)36/h1-7,10-11,13,22,24H,8-9,14H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4cccc(c4)C#N)C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3218266, "pref_name": "4-BROMO-2,8-BIS(TRIFLUOROMETHYL)QUINOLINE", "inchikey": "DXALAFAFIXJDOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H4BrF6N/c12-7-4-8(11(16,17)18)19-9-5(7)2-1-3-6(9)10(13,14)15/h1-4H", "smiles": "FC(F)(F)c1cc(Br)c2cccc(c2n1)C(F)(F)F"}, {"compound_id": 3445639, "pref_name": "8-AMINO-7-PHENYL-7,11-DIHYDRO-10H-BENZO[7,8]CHROMENO[2,3-D]PYRIMIDINE-10-THIONE", "inchikey": "PTRHMMXJGVYASQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3OS/c22-19-17-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)18(15)25-20(17)24-21(26)23-19/h1-11,16H,(H3,22,23,24,26)", "smiles": "NC1=NC(=S)NC2=C1C(c3ccccc3)c4ccc5ccccc5c4O2"}, {"compound_id": 3205406, "pref_name": "2-METHYLOCTYL ACRYLATE", "inchikey": "VISWPKGUIWDFQG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-4-6-7-8-9-11(3)10-14-12(13)5-2/h5,11H,2,4,6-10H2,1,3H3", "smiles": "O=C(OCC(C)CCCCCC)C=C"}, {"compound_id": 3245919, "pref_name": "1H-BENZOTRIAZOLE-4-CARBOXYLIC ACID", "inchikey": "KFJDQPJLANOOOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O2/c11-7(12)4-2-1-3-5-6(4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)", "smiles": "O=C(O)c1cccc2nnnc12"}, {"compound_id": 3230353, "pref_name": "1-METHYLCYCLOHEPTENE", "inchikey": "MREBNFRVGNTYOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14/c1-8-6-4-2-3-5-7-8/h6H,2-5,7H2,1H3", "smiles": "CC1=CCCCCC1"}, {"compound_id": 3459392, "pref_name": "DIMETHYL 11-(3-AMINOPROPYLAMINO)-5-METHYL-5HINDOLO[2,3-B]QUINOLINE-2,9-DICARBOXYLATE", "inchikey": "ICOZCTDVVPADPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N4O4/c1-27-18-8-6-14(23(29)31-3)12-16(18)20(25-10-4-9-24)19-15-11-13(22(28)30-2)5-7-17(15)26-21(19)27/h5-8,11-12,15,17,25H,4,9-10,24H2,1-3H3", "smiles": "COC(=O)C1=CC2C(C=C1)N=C3N(C)c4ccc(cc4C(=C23)NCCCN)C(=O)OC"}, {"compound_id": 3439119, "pref_name": "(4-CHLORO-2-FLUOROPHENYL)[1-(2,6-DIFLUOROPHENYL)BUT-3-ENYL]AMINE", "inchikey": "MEYOOYPMRAJJJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClF3N/c1-2-4-15(16-11(18)5-3-6-12(16)19)21-14-8-7-10(17)9-13(14)20/h2-3,5-9,15,21H,1,4H2", "smiles": "Fc1cccc(F)c1C(CC=C)Nc2ccc(Cl)cc2F"}, {"compound_id": 3207458, "pref_name": "(E)-HEX-2-ENYL FORMATE", "inchikey": "SLWYMCAVYPZTRN-SNAWJCMRSA-N", "inchi": "InChI=1/C7H12O2/c1-2-3-4-5-6-9-7-8/h4-5,7H,2-3,6H2,1H3", "smiles": "O=COCC=CCCC"}, {"compound_id": 3204810, "pref_name": "2-METHOXY-5-NITROBENZENEDIAZONIUM", "inchikey": "BUADGGPZZZMHBR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6N3O3/c1-13-7-3-2-5(10(11)12)4-6(7)9-8/h2-4H,1H3/q+1", "smiles": "N#[N+]C1=CC(=CC=C1OC)[N+](=O)[O-]"}, {"compound_id": 3247734, "pref_name": "F8426-PROPIONIC ACID", "inchikey": "ZCGDVMUJVZFINI-UHFFFAOYSA-N", "smiles": "CC1=NN(C(=O)N1C(F)F)C1=C(F)C=C(Cl)C(CCC(O)=O)=C1"}, {"compound_id": 3245256, "pref_name": "(2-NITRO-4-TRIFLUOROBENZYL)ACETIC ACID", "inchikey": "DUDZAZPWJFTDPV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6F3NO4/c10-9(11,12)6-2-1-5(3-8(14)15)7(4-6)13(16)17/h1-2,4H,3H2,(H,14,15)", "smiles": "O=C(O)CC1=CC=C(C=C1N(=O)=O)C(F)(F)F"}, {"compound_id": 3260866, "pref_name": "N-METHYL-P-AMINOPHENOL", "inchikey": "ZFIQGRISGKSVAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3", "smiles": "CNc1ccc(O)cc1"}, {"compound_id": 3198936, "pref_name": "DISODIUM 5-[[4'-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "PNPXOULPRKFFQJ-UHFFFAOYSA-L", "inchi": "InChI=1/C31H26N6O7S.2Na/c1-17-14-20(4-11-26(17)33-32-22-6-13-28(38)25(16-22)31(40)41)21-5-12-27(18(2)15-21)34-35-29-19(3)36-37(30(29)39)23-7-9-24(10-8-23)45(42,43)44;;/h4-16,29,38H,1-3H3,(H,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2C)C3=CC=C(N=NC4C(=O)N(N=C4C)C5=CC=C(C=C5)S(=O)(=O)[O-])C(=C3)C)=CC=C1O"}, {"compound_id": 3456488, "pref_name": "2-FLUOROETHYL 4-(3-(2,6-DIFLUOROBENZOYL)UREIDO)-BENZENESULFONATE", "inchikey": "QKSJGDMIHASZKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F3N2O5S/c17-8-9-26-27(24,25)11-6-4-10(5-7-11)20-16(23)21-15(22)14-12(18)2-1-3-13(14)19/h1-7H,8-9H2,(H2,20,21,22,23)", "smiles": "FCCOS(=O)(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3255184, "pref_name": "(2S,3S,4S,5R)-6-(4-ETHOXYPHENOXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "PHYRKQMERRGUEK-ZAOAHOKWSA-N", "inchi": "InChI=1S/C14H18O8/c1-2-20-7-3-5-8(6-4-7)21-14-11(17)9(15)10(16)12(22-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/t9-,10-,11+,12-,14?/m0/s1", "smiles": "CCOc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3207875, "pref_name": "1-(6-METHYL-2-PYRAZINYL)ETHANONE", "inchikey": "YVSDZDUKXQLFLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c1-5-3-8-4-7(9-5)6(2)10/h3-4H,1-2H3", "smiles": "CC(=O)C1=NC(C)=CN=C1"}, {"compound_id": 3240106, "pref_name": "N-(3,4-DIMETHOXYPHENYL)ACETAMIDE", "inchikey": "DZPYVOWPTBVRJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-7(12)11-8-4-5-9(13-2)10(6-8)14-3/h4-6H,1-3H3,(H,11,12)", "smiles": "CC(=Nc1ccc(c(c1)OC)OC)O"}, {"compound_id": 3456722, "pref_name": "N-(4-(BUTYLCARBAMOYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "TWCWEHSSSPSZAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19F2N3O3/c1-2-3-11-22-17(25)12-7-9-13(10-8-12)23-19(27)24-18(26)16-14(20)5-4-6-15(16)21/h4-10H,2-3,11H2,1H3,(H,22,25)(H2,23,24,26,27)", "smiles": "CCCCNC(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3223275, "pref_name": "TERBUFOS OA SULFONE", "inchikey": "HXIFYKRJAGQAHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21O5PS2/c1-6-13-15(10,14-7-2)16-8-17(11,12)9(3,4)5/h6-8H2,1-5H3", "smiles": "CCOP(=O)(OCC)SCS(=O)(=O)C(C)(C)C"}, {"compound_id": 3221266, "pref_name": "27-METHYL-2,5,8,11,14,17,20,23,26-NONAOXAOCTACOSANE", "inchikey": "CDKPNBHJUVRFOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O9/c1-20(2)29-19-18-28-17-16-27-15-14-26-13-12-25-11-10-24-9-8-23-7-6-22-5-4-21-3/h20H,4-19H2,1-3H3", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOC(C)C"}, {"compound_id": 3436530, "pref_name": "2-(DIISOPROPYLAMINO)-N-(3-MERCAPTO-5-P-TOLYL-4H-1,2,4-TRIAZOL-4-YL)ACETAMIDE", "inchikey": "SPOREVJQBXNGSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N5OS/c1-11(2)21(12(3)4)10-15(23)20-22-16(18-19-17(22)24)14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3,(H,19,24)(H,20,23)", "smiles": "CC(C)N(CC(=O)Nn1c(S)nnc1c2ccc(C)cc2)C(C)C"}, {"compound_id": 3211950, "pref_name": "TRISODIUM 3-[[6-[[4-CHLORO-6-[PHENYL(SULPHONATOMETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOATE", "inchikey": "PGXIHDHBJKQSJW-UHFFFAOYSA-K", "inchi": "InChI=1/C27H20ClN7O9S2.3Na/c28-25-30-26(32-27(31-25)35(14-45(39,40)41)19-7-2-1-3-8-19)29-17-9-10-20-16(12-17)13-21(46(42,43)44)22(23(20)36)34-33-18-6-4-5-15(11-18)24(37)38;;;/h1-13,36H,14H2,(H,37,38)(H,39,40,41)(H,42,43,44)(H,29,30,31,32);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C=1C=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)CS(=O)(=O)[O-])C1"}, {"compound_id": 3244989, "pref_name": "INVERT SUGAR", "inchikey": "AOFUBOWZWQFQJU-SNOJBQEQSA-N", "inchi": "InChI=1S/2C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3;7-1-2-3(8)4(9)5(10)6(11)12-2/h3-5,7-11H,1-2H2;2-11H,1H2/t3-,4-,5+,6-;2-,3-,4+,5-,6+/m11/s1", "smiles": "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3261727, "pref_name": ".BETA.-ALANINE, N-[5-(ACETYLAMINO)-4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-2-METHOXYPHENYL]-, 2-METHOXYETHYL ESTER", "inchikey": "ASPNMPVSOMVHRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23BrN6O9/c1-12(29)24-15-10-17(23-5-4-20(30)37-7-6-35-2)19(36-3)11-16(15)25-26-21-14(22)8-13(27(31)32)9-18(21)28(33)34/h8-11,23H,4-7H2,1-3H3,(H,24,29)/b26-25+", "smiles": "COCCOC(=O)CCNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3228859, "pref_name": "1-[(7-AMINO-2-CARBOXY-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-EN-3-YL)METHYL]PYRIDIN-1-IUM IODIDE", "inchikey": "SZYIIYPUOUTNDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O3S/c14-9-11(17)16-10(13(18)19)8(7-20-12(9)16)6-15-4-2-1-3-5-15/h1-5,9,12H,6-7,14H2/p+1/t9-,12-/m0/s1", "smiles": "[I-].NC1C2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C(O)=O"}, {"compound_id": 3455657, "pref_name": "5-(2-CHLOROPHENYL)-2-(4-CHLOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "NUXYGYIZTDLCFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2N2OS/c15-9-5-7-10(8-6-9)18-14(19)17-13(20-18)11-3-1-2-4-12(11)16/h1-8H", "smiles": "Clc1ccc(cc1)N2SC(=NC2=O)c3ccccc3Cl"}, {"compound_id": 3247956, "pref_name": "(+)-ALPHA-PHELLANDRENE", "inchikey": "OGLDWXZKYODSOB-JTQLQIEISA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1", "smiles": "CC(C)[C@@H]1CC=C(C)C=C1"}, {"compound_id": 3211790, "pref_name": "BENZENESULFONIC ACID, DODECYL-, COMPD. WITH 1-AMINO-2-PROPANOL(1:1)", "inchikey": "BUYGZEAOFCSTDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30.C3H9NO/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-3(5)2-4/h11,13-14,16-17H,2-10,12,15H2,1H3;3,5H,2,4H2,1H3", "smiles": "CC(O)CN.CCCCCCCCCCCCC1=CC=CC=C1"}, {"compound_id": 3452957, "pref_name": "5-(2,6-DIMETHOXYBENZYLIDENE)-3-(4-METHYLBENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "RZMQOJONCUETPI-WQRHYEAKSA-N", "inchi": "InChI=1S/C20H19NO4S/c1-13-7-9-14(10-8-13)12-21-19(22)18(26-20(21)23)11-15-16(24-2)5-4-6-17(15)25-3/h4-11H,12H2,1-3H3/b18-11-", "smiles": "COc1cccc(OC)c1\\C=C\\2/SC(=O)N(Cc3ccc(C)cc3)C2=O"}, {"compound_id": 3195208, "pref_name": "2,6-DINITRO-4-NONYLPHENOL", "inchikey": "JWXOAOUZIHUGMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O5/c1-2-3-4-5-6-7-8-9-12-10-13(16(19)20)15(18)14(11-12)17(21)22/h10-11,18H,2-9H2,1H3", "smiles": "CCCCCCCCCc1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3450695, "pref_name": "N'-(4-METHOXYBENZYLIDENE)-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "QPDUKYZTRRPUKI-JJFYIABZSA-N", "inchi": "InChI=1S/C20H20N4O2/c1-26-14-8-6-13(7-9-14)11-22-24-20(25)18-10-16-15-4-2-3-5-17(15)23-19(16)12-21-18/h2-9,11,18,21,23H,10,12H2,1H3,(H,24,25)/b22-11-", "smiles": "COc1ccc(\\C=N/NC(=O)C2Cc3c(CN2)[nH]c4ccccc34)cc1"}, {"compound_id": 3438506, "pref_name": "(S)-N1-(2-CYCLOPENTYLETHYL)-N1-(2-(HYDROXYAMINO)-2-OXOETHYL)-N2-(3-HYDROXYPHENYL)PYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "AYSAGWYPTFYFKF-SFHVURJKSA-N", "inchi": "InChI=1S/C21H30N4O5/c26-17-8-3-7-16(13-17)22-20(28)18-9-4-11-25(18)21(29)24(14-19(27)23-30)12-10-15-5-1-2-6-15/h3,7-8,13,15,18,26,30H,1-2,4-6,9-12,14H2,(H,22,28)(H,23,27)/t18-/m0/s1", "smiles": "ONC(=O)CN(CCC1CCCC1)C(=O)N2CCC[C@H]2C(=O)Nc3cccc(O)c3"}, {"compound_id": 3214327, "pref_name": "S-(5-((P-CHLOROANILINO)SULPHONYL)BENZOTHIAZOL-2-YL) O-CYCLOHEXYL THIOCARBONATE", "inchikey": "WKRUUBJGVXQZJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN2O4S3/c21-13-6-8-14(9-7-13)23-30(25,26)16-10-11-18-17(12-16)22-19(28-18)29-20(24)27-15-4-2-1-3-5-15/h6-12,15,23H,1-5H2", "smiles": "Clc1ccc(NS(=O)(=O)c2ccc3sc(SC(=O)OC4CCCCC4)nc3c2)cc1"}, {"compound_id": 3249292, "pref_name": "MOENOMYCIN C4", "inchikey": "DEPVRFHILVDIDE-OSCZBAMXSA-N", "inchi": "InChI=1S/C63H98N5O29P/c1-29(2)15-14-17-30(3)18-19-32(5)22-25-62(9,10)24-13-12-16-31(4)23-26-87-39(56(81)82)28-88-98(85,86)97-60-51(52(96-61(65)83)63(11,84)53(95-60)54(64)79)94-58-42(67-35(8)71)44(75)49(38(27-69)90-58)92-57-41(66-34(7)70)43(74)48(33(6)89-57)91-59-47(78)45(76)46(77)50(93-59)55(80)68-40-36(72)20-21-37(40)73/h13,15,18,23-24,33,38-39,41-53,57-60,69,72,74-78,84H,5,12,14,16-17,19-22,25-28H2,1-4,6-11H3,(H2,64,79)(H2,65,83)(H,66,70)(H,67,71)(H,68,80)(H,81,82)(H,85,86)/b24-13+,30-18+,31-23-/t33-,38-,39-,41-,42-,43-,44-,45+,46-,47-,48-,49-,50+,51-,52-,53-,57+,58+,59-,60-,63+/m1/s1", "smiles": "O=C1C(=C(O)CC1)NC(=O)[C@H]5O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2C)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O[C@@H]4[C@@H](OC(=O)N)[C@](O)([C@H](O[C@@H]4OP(=O)(O)OC[C@@H](OC/C=C(/C)CC/C=C/C(C)(C)CCC(=C)/CC=C(/C)CCC=C(/C)C)C(=O)O)C(=O)N)C)[C@H](O)[C@@H](O)[C@H]5O"}, {"compound_id": 3453378, "pref_name": "1-(3-(4-SEC-BUTYLPHENOXY)PROPYL)-1H-IMIDAZOLE", "inchikey": "UZKKVBPTNSXZPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O/c1-3-14(2)15-5-7-16(8-6-15)19-12-4-10-18-11-9-17-13-18/h5-9,11,13-14H,3-4,10,12H2,1-2H3", "smiles": "CCC(C)c1ccc(OCCCn2ccnc2)cc1"}, {"compound_id": 3224463, "pref_name": "(2S,3S,4S,5R)-6-[(1R)-2-[(5,6-DIETHYL-2,3-DIHYDRO-1H-INDEN-2-YL)AMINO]-1-(8-HYDROXY-2-OXO-1H-QUINOLIN-5-YL)ETHOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "HSHFGCOYMJEKRT-RCCTZJQCSA-N", "inchi": "InChI=1S/C30H36N2O9/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)31-13-22(19-5-7-21(33)24-20(19)6-8-23(34)32-24)40-30-27(37)25(35)26(36)28(41-30)29(38)39/h5-10,18,22,25-28,30-31,33,35-37H,3-4,11-13H2,1-2H3,(H,32,34)(H,38,39)/t22-,25-,26-,27+,28-,30?/m0/s1", "smiles": "CCc1cc2CC(Cc2cc1CC)NC[C@@H](c1ccc(c2c1ccc(n2)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3452003, "pref_name": "5-(5-CHLORO-2-PHENYL-1H-INDOL-3-YL)-7-PHENYLPYRIDO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "GUNHGTWOSVSVKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18ClN5/c28-18-11-12-21-19(13-18)23(25(32-21)17-9-5-2-6-10-17)20-14-22(16-7-3-1-4-8-16)33-27-24(20)26(29)30-15-31-27/h1-15,32H,(H2,29,30,31,33)", "smiles": "Nc1ncnc2nc(cc(c3c([nH]c4ccc(Cl)cc34)c5ccccc5)c12)c6ccccc6"}, {"compound_id": 3214033, "pref_name": "TRANYLCYPROMINE SULPHATE", "inchikey": "BTHVHSMCHJCPFU-OULXEKPRSA-N", "inchi": "InChI=1/C9H11N.H2O4S/c10-9-6-8(9)7-4-2-1-3-5-7;1-5(2,3)4/h1-5,8-9H,6,10H2;(H2,1,2,3,4)", "smiles": "N[C@@H]1C[C@H]1c2ccccc2.OS(=O)(=O)O"}, {"compound_id": 3205854, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 24 EO", "inchikey": "SXDDLOURPHSKJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C62H124O26/c1-3-4-5-6-7-8-9-10-11-12-14-65-16-18-67-20-22-69-24-26-71-28-30-73-32-34-75-36-38-77-40-42-79-44-46-81-48-50-83-52-54-85-56-58-87-60-61-88-59-57-86-55-53-84-51-49-82-47-45-80-43-41-78-39-37-76-35-33-74-31-29-72-27-25-70-23-21-68-19-17-66-15-13-62(63)64-2/h3-61H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3429972, "pref_name": "ISOPROPYL 5-AMINO-2-METHYL-4-PHENYL-6,7,8,9-TETRAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "KHPNJTJAWHKVIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O2/c1-13(2)28-23(27)18-14(3)25-22-20(19(18)15-9-5-4-6-10-15)21(24)16-11-7-8-12-17(16)26-22/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H2,24,25,26)", "smiles": "CC(C)OC(=O)c1c(C)nc2nc3CCCCc3c(N)c2c1c4ccccc4"}, {"compound_id": 2126258, "pref_name": "CINITAPRIDE", "inchikey": "ZDLBNXXKDMLZMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)", "smiles": "CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1"}, {"compound_id": 3198806, "pref_name": "2-BROMO-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE", "inchikey": "AYNCWMIFKFADCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9BrO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9H,5-6H2", "smiles": "O=C1C=2C=CC=CC2CCC1Br"}, {"compound_id": 3460340, "pref_name": "2-(PHENYLCARBAMOYLMETHYLTHIO)-5-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "QVUKXXBJXMMWHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N4O3S2/c1-13-17-20(31-18(13)19(23)28)25-22(26(21(17)29)15-10-6-3-7-11-15)30-12-16(27)24-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H2,23,28)(H,24,27)", "smiles": "Cc1c(sc2N=C(SCC(=O)Nc3ccccc3)N(C(=O)c12)c4ccccc4)C(=O)N"}, {"compound_id": 3434483, "pref_name": "(E)-3-(1-(BENZYLAMINO)ETHYLIDENE)-6-METHYL-3H-PYRAN-2,4-DIONE", "inchikey": "UUVRBECEGDMLLS-SDNWHVSQSA-N", "inchi": "InChI=1S/C15H15NO3/c1-10-8-13(17)14(15(18)19-10)11(2)16-9-12-6-4-3-5-7-12/h3-8,16H,9H2,1-2H3/b14-11+", "smiles": "C\\C(=C\\1/C(=O)OC(=CC1=O)C)\\NCc2ccccc2"}, {"compound_id": 3448272, "pref_name": "2-AMYLTHIO-5-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-1,3,4-THIADIAZOLE", "inchikey": "DDCKAHGGISHRFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClN4S2/c1-4-6-7-8-19-13-16-15-12(20-13)11-10(14)9(5-2)17-18(11)3/h4-8H2,1-3H3", "smiles": "CCCCCSc1nnc(s1)c2c(Cl)c(CC)nn2C"}, {"compound_id": 3248015, "pref_name": "METHYLPHOSPHONIC DICHLORIDE", "inchikey": "SCLFRABIDYGTAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3Cl2OP/c1-5(2,3)4/h1H3", "smiles": "CP(=O)(Cl)Cl"}, {"compound_id": 3210356, "pref_name": "9,10-PHENANTHRENEDIAMINE", "inchikey": "VPRFQZSTJXHBHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H,15-16H2", "smiles": "Nc1c2ccccc2c2ccccc2c1N"}, {"compound_id": 3249731, "pref_name": "A-[[(2-HYDROXYETHYL)AMINO]METHYL]BENZYL ALCOHOL", "inchikey": "LHUDRSNXNPORPA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO2/c12-7-6-11-8-10(13)9-4-2-1-3-5-9/h1-5,10-13H,6-8H2", "smiles": "OCCNCC(O)C=1C=CC=CC1"}, {"compound_id": 3204923, "pref_name": "OCTADECAN-3-ONE", "inchikey": "LMCGARAPKXJPNG-UHFFFAOYSA-N", "inchi": "InChI=1/C18H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)4-2/h3-17H2,1-2H3", "smiles": "O=C(CC)CCCCCCCCCCCCCCC"}, {"compound_id": 3227966, "pref_name": "1-AZIRIDINECARBOXAMIDE, N,N'-1,6-HEXANEDIYLBIS-", "inchikey": "YVOQADGLLJCMOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N4O2/c17-11(15-7-8-15)13-5-3-1-2-4-6-14-12(18)16-9-10-16/h1-10H2,(H,13,17)(H,14,18)", "smiles": "O=C(NCCCCCCNC(=O)N1CC1)N1CC1"}, {"compound_id": 3201706, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[METHYL-[3-PHENYL-3-[4-(TRIFLUOROMETHYL)PHENOXY]PROPYL]AMINO]OXANE-2-CARBOXYLIC ACID", "inchikey": "ROQAUFRWFXOLOE-GDBUUVARSA-N", "inchi": "InChI=1S/C23H26F3NO7/c1-27(21-19(30)17(28)18(29)20(34-21)22(31)32)12-11-16(13-5-3-2-4-6-13)33-15-9-7-14(8-10-15)23(24,25)26/h2-10,16-21,28-30H,11-12H2,1H3,(H,31,32)/t16?,17-,18-,19+,20-,21?/m0/s1", "smiles": "CN(CCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3250581, "pref_name": "2-HYDROXY-1,3-PROPANEDIYL BIS(BROMOACETATE)", "inchikey": "UVFRXPBXERGFTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10Br2O5/c8-1-6(11)13-3-5(10)4-14-7(12)2-9/h5,10H,1-4H2", "smiles": "OC(COC(=O)CBr)COC(=O)CBr"}, {"compound_id": 3450923, "pref_name": "1-METHYL-3-(1,2,4-THIADIAZOL-5-YL)PYRIDINIUM IODIDE", "inchikey": "ZDUJFDMRRPGWTJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H8N3S.HI/c1-11-4-2-3-7(5-11)8-9-6-10-12-8;/h2-6H,1H3;1H/q+1;/p-1", "smiles": "[I-].C[n+]1cccc(c1)c2ncns2"}, {"compound_id": 3430637, "pref_name": "(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-N,2,2,6A,6B,9,9,12A-OCTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXAMIDE", "inchikey": "ZNBCUQIOWBPYIT-JBYJGCOVSA-N", "inchi": "InChI=1S/C31H51NO2/c1-26(2)15-17-31(25(34)32-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(33)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,33H,10-19H2,1-8H3,(H,32,34)/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1", "smiles": "CNC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2"}, {"compound_id": 3258601, "pref_name": "(2S,3S,4S,5R)-6-[[3-[2-(DIMETHYLAMINO)ETHYL]-1H-INDOL-4-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "QPZFVYCQQOLROG-PDHYLSHYSA-N", "inchi": "InChI=1S/C18H24N2O7/c1-20(2)7-6-9-8-19-10-4-3-5-11(12(9)10)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h3-5,8,13-16,18-19,21-23H,6-7H2,1-2H3,(H,24,25)/t13-,14-,15+,16-,18?/m0/s1", "smiles": "CN(C)CCc1c[nH]c2cccc(c12)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3211677, "pref_name": "N-[(1,3-DIHYDRO-1,3,3-TRIMETHYL-2H-INDOL-2-YLIDENE)ETHYLIDENE]-2-[4-[[(1,3-DIHYDRO-1,3,3-TRIMETHYL-2H-INDOL-2-YLIDENE)ETHYLIDENE]AMINO]PHENYL]-1H-BENZOTRIAZOLE-5-AMINE DIHYDROCHLORIDE", "inchikey": "OZXLPLPXCSYOAH-SSTQEFAISA-N", "inchi": "InChI=1S/C38H37N7/c1-37(2)29-11-7-9-13-33(29)43(5)35(37)21-23-39-26-15-18-28(19-16-26)45-41-31-20-17-27(25-32(31)42-45)40-24-22-36-38(3,4)30-12-8-10-14-34(30)44(36)6/h7-25H,1-6H3/b35-21+,36-22+,39-23?,40-24?", "smiles": "[H+].[H+].[Cl-].[Cl-].CN1c2ccccc2C(C)(C)C1=CC=Nc3ccc(cc3)n4nc5ccc(cc5n4)N=C/C=C6/N(C)c7ccccc7C6(C)C"}, {"compound_id": 2125290, "pref_name": "SORBITOL", "inchikey": "FBPFZTCFMRRESA-JGWLITMVSA-N", "inchi": "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO"}, {"compound_id": 3430722, "pref_name": "2-(3-((ETHYL(METHYL)AMINO)METHYL)BENZYLIDENE)-5,6-DIMETHOXY-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "GJSOIUMBSCXVRP-VCHYOVAHSA-N", "inchi": "InChI=1S/C22H25NO3/c1-5-23(2)14-16-8-6-7-15(9-16)10-18-11-17-12-20(25-3)21(26-4)13-19(17)22(18)24/h6-10,12-13H,5,11,14H2,1-4H3/b18-10+", "smiles": "CCN(C)Cc1cccc(\\C=C\\2/Cc3cc(OC)c(OC)cc3C2=O)c1"}, {"compound_id": 3426688, "pref_name": "BENZYLIMIDAZOLE", "inchikey": "KKKDZZRICRFGSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2", "smiles": "C(c1ccccc1)n2ccnc2"}, {"compound_id": 3428134, "pref_name": "HYDROXYCHAVICOL", "inchikey": "FHEHIXJLCWUPCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2", "smiles": "Oc1ccc(CC=C)cc1O"}, {"compound_id": 3249683, "pref_name": "TERT-BUTYL 4-[4-[[2-(4-CHLOROPHENYL)-4,4-DIMETHYL-CYCLOHEXEN-1-YL]METHYL]PIPERAZIN-1-YL]-2-(1H-PYRROLO[2,3-B]PYRIDIN-5-YLOXY)BENZOATE", "inchikey": "CUSIUFCMSSAJNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H43ClN4O3/c1-36(2,3)45-35(43)31-11-10-29(21-33(31)44-30-20-26-13-15-39-34(26)40-23-30)42-18-16-41(17-19-42)24-27-12-14-37(4,5)22-32(27)25-6-8-28(38)9-7-25/h6-11,13,15,20-21,23H,12,14,16-19,22,24H2,1-5H3,(H,39,40)", "smiles": "CC(C)(C)OC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1"}, {"compound_id": 3234277, "pref_name": "DODECYLNAPHTHALENE", "inchikey": "UVMGANPLBFFQIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32/c1-2-3-4-5-6-7-8-9-10-11-15-20-17-14-18-21-16-12-13-19-22(20)21/h12-14,16-19H,2-11,15H2,1H3", "smiles": "CCCCCCCCCCCCc1c2ccccc2ccc1"}, {"compound_id": 3209416, "pref_name": "VINYLSILANE", "inchikey": "UKRDPEFKFJNXQM-UHFFFAOYSA-N", "inchi": "InChI=1/C2H6Si/c1-2-3/h2H,1H2,3H3", "smiles": "C=C[SiH3]"}, {"compound_id": 2324839, "pref_name": "PF-03049423", "inchikey": "MNLNAGRCHNMKKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N6O4/c1-3-13-34-14-11-30-21-15-19(18-4-5-22(33-2)26-16-18)25-17-20(21)27-23(24(30)32)29-8-6-28(7-9-29)10-12-31/h4-5,15-17,31H,3,6-14H2,1-2H3", "smiles": "CCCOCCn1c(=O)c(N2CCN(CCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21"}, {"compound_id": 3261066, "pref_name": "3-BROMO-6-CHLORO-2-METHOXYTOLUENE", "inchikey": "JECXAFPZOCICOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8BrClO/c1-5-7(10)4-3-6(9)8(5)11-2/h3-4H,1-2H3", "smiles": "COc1c(C)c(Cl)ccc1Br"}, {"compound_id": 3226654, "pref_name": "ISONONYL ANTHRANILATE", "inchikey": "QVRHULGJFPSMPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2/c1-13(2)9-5-3-4-8-12-19-16(18)14-10-6-7-11-15(14)17/h6-7,10-11,13H,3-5,8-9,12,17H2,1-2H3", "smiles": "CC(C)CCCCCCOC(=O)c1ccccc1N"}, {"compound_id": 3205105, "pref_name": "VOMITOXIN", "inchikey": "LINOMUASTDIRTM-QGRHZQQGSA-N", "inchi": "InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1", "smiles": "CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO"}, {"compound_id": 3435628, "pref_name": "3-{[[BIS-(2-ETHOXY-ETHOXY)-PHOSPHORYL]-(2-FLUORO-PHENYL)-METHYL]-AMINO}-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID METHYL ESTER", "inchikey": "ASMIROCYSWDOKC-LVZFUZTISA-N", "inchi": "InChI=1S/C21H30FN2O7PS/c1-5-28-11-13-30-32(26,31-14-12-29-6-2)19(16-9-7-8-10-18(16)22)24-20(33-4)17(15-23)21(25)27-3/h7-10,19,24H,5-6,11-14H2,1-4H3/b20-17+", "smiles": "CCOCCOP(=O)(OCCOCC)C(N\\C(=C(\\C#N)/C(=O)OC)\\SC)c1ccccc1F"}, {"compound_id": 3196698, "pref_name": "EGYT 475", "inchikey": "TZFUBYYADABEAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2", "smiles": "O=C(N1CCN(CC1)Cc2ccccc2)c3ccccn3"}, {"compound_id": 3453588, "pref_name": "(Z)-4-ETHYL-N-(OXAZOLIDIN-2-YLIDENE)ANILINE", "inchikey": "LKGCFZRHTPSNTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O/c1-2-9-3-5-10(6-4-9)13-11-12-7-8-14-11/h3-6H,2,7-8H2,1H3,(H,12,13)", "smiles": "CCc1ccc(cc1)\\N=C/2\\NCCO2"}, {"compound_id": 3235302, "pref_name": "TP_3941", "inchikey": "VBSMDEIZPZLZGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O2/c1-10(18)12-7-11(16(2,3)4)8-14-13(12)9-15(19)17(14,5)6/h7-8,15,19H,9H2,1-6H3", "smiles": "CC(=O)c1cc(cc2c1CC(O)C2(C)C)C(C)(C)C"}, {"compound_id": 3435946, "pref_name": "4-(4-AMINO-6-HYDROXY-3-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL)BENZENESULFONAMIDE", "inchikey": "ASJHFULLLHUCAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5O3S/c19-14-10-15(24)21-18-16(14)17(11-4-2-1-3-5-11)22-23(18)12-6-8-13(9-7-12)27(20,25)26/h1-10H,(H3,19,21,24)(H2,20,25,26)", "smiles": "Nc1cc(O)nc2c1c(nn2c3ccc(cc3)S(=O)(=O)N)c4ccccc4"}, {"compound_id": 3454371, "pref_name": "4-METHYL-N-PHENYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "ATHYSWXIIBXWFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Cl3N4/c1-7-15-9(11(12,13)14)18-10(16-7)17-8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16,17,18)", "smiles": "Cc1nc(Nc2ccccc2)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3261543, "pref_name": "2,6-DICHLORO-N-O-TOLYLBENZENAMINE", "inchikey": "DHYBZJWRKXTOEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2N/c1-9-5-2-3-8-12(9)16-13-10(14)6-4-7-11(13)15/h2-8,16H,1H3", "smiles": "Cc1ccccc1Nc1c(Cl)cccc1Cl"}, {"compound_id": 3238575, "pref_name": "1,7-DIMETHYLXANTHINE", "inchikey": "QUNWUDVFRNGTCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)", "smiles": "CN1C=NC2=C1C(=O)N(C(=O)N2)C"}, {"compound_id": 3220285, "pref_name": "DIBEMETHINE", "inchikey": "WYZDCUGWXKHESN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N/c1-16(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3", "smiles": "CN(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3207474, "pref_name": "N-[[(4-METHOXYPHENYL)AMINO]CARBONYL]NICOTINAMIDE", "inchikey": "OMWHNVIIGWUJNB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13N3O3/c1-20-12-6-4-11(5-7-12)16-14(19)17-13(18)10-3-2-8-15-9-10/h2-9H,1H3,(H2,16,17,18,19)", "smiles": "O=C(NC(=O)C=1C=NC=CC1)NC2=CC=C(OC)C=C2"}, {"compound_id": 3255596, "pref_name": "ETHYLDIMETHYL[2-[(2-METHYLPHENYL)PHENYLMETHOXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "QRMHFXKGPIZXJN-UHFFFAOYSA-M", "inchi": "InChI=1/C20H28NO.ClH/c1-5-21(3,4)15-16-22-20(18-12-7-6-8-13-18)19-14-10-9-11-17(19)2;/h6-14,20H,5,15-16H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O(CC[N+](C)(C)CC)C(C=1C=CC=CC1)C=2C=CC=CC2C"}, {"compound_id": 3441540, "pref_name": "3-BUTYL-7-METHYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4(1H,3H)-DIONE", "inchikey": "TVXWTROIVJKTSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O2/c1-3-4-5-13-9(15)11-8-6-7(2)12-14(8)10(13)16/h6H,3-5H2,1-2H3,(H,11,15)", "smiles": "CCCCN1C(=O)Nc2cc(C)nn2C1=O"}, {"compound_id": 3252911, "pref_name": "1-FORMYLETHYL ACETATE", "inchikey": "FXPPNKAYSGWCQG-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O3/c1-4(3-6)8-5(2)7/h3-4H,1-2H3", "smiles": "O=CC(OC(=O)C)C"}, {"compound_id": 3245600, "pref_name": "DESMETHYLSIBUTRAMINE, (S)-", "inchikey": "PLXKZKLXYHLWHR-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H24ClN/c1-12(2)11-15(18-3)16(9-4-10-16)13-5-7-14(17)8-6-13/h5-8,12,15,18H,4,9-11H2,1-3H3/t15-/m0/s1", "smiles": "CC(C)C[C@@H](C1(CCC1)c1ccc(cc1)Cl)NC"}, {"compound_id": 3230339, "pref_name": "OXIRANYLMETHYL P-VINYLBENZOATE", "inchikey": "JFHBKKGEVRVZPE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O3/c1-2-9-3-5-10(6-4-9)12(13)15-8-11-7-14-11/h2-6,11H,1,7-8H2", "smiles": "O=C(OCC1OC1)C2=CC=C(C=C)C=C2"}, {"compound_id": 3450546, "pref_name": "METHYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLPENTANOATE", "inchikey": "LTFDMFSNLWOYFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N4O5S/c1-6-17(7-2)14(20)18-9-15-13(16-18)24(21,22)11(8-10(3)4)12(19)23-5/h9-11H,6-8H2,1-5H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(CC(C)C)C(=O)OC"}, {"compound_id": 3248763, "pref_name": "BENZENESULFONAMIDE, N-(4-AMINO-3-BROMO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)-4-METHYL-", "inchikey": "BDJMCMGZOMQUMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15BrN2O4S/c1-11-6-8-12(9-7-11)29(27,28)24-16-10-15(22)19(23)18-17(16)20(25)13-4-2-3-5-14(13)21(18)26/h2-10,24H,23H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1cc(Br)c(N)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3233666, "pref_name": "2-BROMO-N-(4-BROMO-2-(PYRIDIN-2-YLCARBONYL)PHENYL)ACETAMIDE", "inchikey": "UVLXUZHEDUOEQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Br2N2O2/c15-8-13(19)18-11-5-4-9(16)7-10(11)14(20)12-3-1-2-6-17-12/h1-7H,8H2,(H,18,19)", "smiles": "BrCC(=O)Nc1ccc(Br)cc1C(=O)c1ncccc1"}, {"compound_id": 3444744, "pref_name": "1-(5-CHLOROTHIOPHEN-2-YL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "CCGJIBDJSYAUCX-ZZXKWVIFSA-N", "inchi": "InChI=1S/C13H9ClO2S/c14-13-8-7-12(17-13)11(16)6-3-9-1-4-10(15)5-2-9/h1-8,15H/b6-3+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2ccc(Cl)s2)cc1"}, {"compound_id": 3458575, "pref_name": "5-ETHYL-1-(2-HYDROXYETHOXY)-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "PNKNRRVJYTVLQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O3S2/c1-2-11-12(18)15-14(20)16(19-9-8-17)13(11)21-10-6-4-3-5-7-10/h3-7,17H,2,8-9H2,1H3,(H,15,18,20)", "smiles": "CCC1=C(Sc2ccccc2)N(OCCO)C(=S)NC1=O"}, {"compound_id": 2125508, "pref_name": "TRAVOPROST", "inchikey": "MKPLKVHSHYCHOC-AHTXBMBWSA-N", "inchi": "InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1", "smiles": "CC(C)OC(=O)CCC/C=C\\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O"}, {"compound_id": 3242791, "pref_name": "ALLYL CYANIDE", "inchikey": "SJNALLRHIVGIBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2", "smiles": "C=CCC#N"}, {"compound_id": 3237077, "pref_name": "5-AMINO-6-METHYL-1,3-DIHYDROBENZOIMIDAZOL-2-ONE", "inchikey": "ZCXIPVIGYBHUTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,9H2,1H3,(H2,10,11,12)", "smiles": "Cc1cc2[nH]c(=O)[nH]c2cc1N"}, {"compound_id": 3431392, "pref_name": "4-(CYCLOHEXYLMETHYL)-6-(6-METHOXYPYRIDIN-3-YL)-2-(2-MORPHOLINOETHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "HOMJGWXHCJJBEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34N6O3/c1-34-23-10-7-20(17-28-23)21-8-9-22-25(30-21)32(18-19-5-3-2-4-6-19)26(33)24(29-22)27-11-12-31-13-15-35-16-14-31/h7-10,17,19H,2-6,11-16,18H2,1H3,(H,27,29)", "smiles": "COc1ccc(cn1)c2ccc3N=C(NCCN4CCOCC4)C(=O)N(CC5CCCCC5)c3n2"}, {"compound_id": 2322140, "pref_name": "DOTHIEPIN HYDROCHLORIDE", "inchikey": "XUPZAARQDNSRJB-SJDTYFKWSA-N", "inchi": "InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;", "smiles": "CN(C)CC/C=C1\\c2ccccc2CSc2ccccc21.Cl"}, {"compound_id": 3228938, "pref_name": "2,2-DINITROPROPYL ACRYLATE", "inchikey": "BGPPMVLBKMPVQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O6/c1-3-5(9)14-4-6(2,7(10)11)8(12)13/h3H,1,4H2,2H3", "smiles": "CC(COC(=O)C=C)([N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3212311, "pref_name": "1-AMINO-9,10-DIHYDRO-4-((4-((METHYL((4-METHYLPHENYL)SULPHONYL)AMINO)METHYL)PHENYL)AMINO)-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "BUXGNIRDPOLYKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H25N3O7S2/c1-17-7-13-20(14-8-17)40(35,36)32(2)16-18-9-11-19(12-10-18)31-23-15-24(41(37,38)39)27(30)26-25(23)28(33)21-5-3-4-6-22(21)29(26)34/h3-15,31H,16,30H2,1-2H3,(H,37,38,39)", "smiles": "CN(Cc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(N)c(c2)S(=O)(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3434493, "pref_name": "O,O'-DI-N-PROPYLPHENYL[3-((R)-1-PHENYLETHYL)THIOUREIDO]METHYLPHOSPHONATE", "inchikey": "QYXVWIAFKLNWEB-ITUIMRKVSA-N", "inchi": "InChI=1S/C22H31N2O3PS/c1-4-16-26-28(25,27-17-5-2)21(20-14-10-7-11-15-20)24-22(29)23-18(3)19-12-8-6-9-13-19/h6-15,18,21H,4-5,16-17H2,1-3H3,(H2,23,24,29)/t18-,21?/m1/s1", "smiles": "CCCOP(=O)(OCCC)C(NC(=S)N[C@H](C)c1ccccc1)c2ccccc2"}, {"compound_id": 3448636, "pref_name": "N-PHENYL-4-(4-(3-(2-FLUOROPHENYL)-5-METHYLISOXAZOL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-CARBOXAMIDE", "inchikey": "UXNWHHSJKSNSGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23FN4O2S/c1-16-22(23(29-32-16)19-9-5-6-10-20(19)26)21-15-33-24(28-21)17-11-13-30(14-12-17)25(31)27-18-7-3-2-4-8-18/h2-10,15,17H,11-14H2,1H3,(H,27,31)", "smiles": "Cc1onc(c2ccccc2F)c1c3csc(n3)C4CCN(CC4)C(=O)Nc5ccccc5"}, {"compound_id": 3261824, "pref_name": "CINNAMYL ACETOACETATE", "inchikey": "BDCAQAAKRKWXFW-VMPITWQZSA-N", "inchi": "InChI=1/C13H14O3/c1-11(14)10-13(15)16-9-5-8-12-6-3-2-4-7-12/h2-8H,9-10H2,1H3", "smiles": "O=C(OCC=CC=1C=CC=CC1)CC(=O)C"}, {"compound_id": 3435777, "pref_name": "N'-(4-(4-HYDROXYPHENYLAMINO)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "IDKOHODJXOYCDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N9O2/c30-15-6-4-14(5-7-15)23-18-25-19(24-16-3-1-2-10-22-16)27-20(26-18)29-28-17(31)13-8-11-21-12-9-13/h1-12,30H,(H,28,31)(H3,22,23,24,25,26,27,29)", "smiles": "Oc1ccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2)cc1"}, {"compound_id": 3218907, "pref_name": "ISOPROPYL VALERATE", "inchikey": "OCAIYHCKLADPEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-4-5-6-8(9)10-7(2)3/h7H,4-6H2,1-3H3", "smiles": "CCCCC(=O)OC(C)C"}, {"compound_id": 3444602, "pref_name": "4-[5-(4-TRIFLUOROMETHYL-PHENYLAMINO)-[1,3,4]THIADIAZOL-2-YLSULFANYL]-BENZENESULFONAMIDE", "inchikey": "NQUSONNQKOTVFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11F3N4O2S3/c16-15(17,18)9-1-3-10(4-2-9)20-13-21-22-14(26-13)25-11-5-7-12(8-6-11)27(19,23)24/h1-8H,(H,20,21)(H2,19,23,24)", "smiles": "NS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(cc3)C(F)(F)F)s2)cc1"}, {"compound_id": 3242960, "pref_name": "DISODIUM 5-[(3-CARBOXYLATO-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)[2-CHLORO-4-(DIMETHYLAMINO)PHENYL]METHYL]-2-HYDROXY-3-METHYLBENZOATE", "inchikey": "GWASQUMCDHWYNG-UHFFFAOYSA-L", "inchi": "InChI=1/C25H22ClNO6.2Na/c1-12-7-14(9-18(22(12)28)24(30)31)21(17-6-5-16(27(3)4)11-20(17)26)15-8-13(2)23(29)19(10-15)25(32)33;;/h5-11,28H,1-4H3,(H,30,31)(H,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(C=C(C1=O)C)=C(C=2C=C(C(=O)[O-])C(O)=C(C2)C)C3=CC=C(C=C3Cl)N(C)C"}, {"compound_id": 3220383, "pref_name": "BROMOTRIMETHYLSILANE", "inchikey": "IYYIVELXUANFED-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9BrSi/c1-5(2,3)4/h1-3H3", "smiles": "Br[Si](C)(C)C"}, {"compound_id": 3217301, "pref_name": "CARBONIMIDIC DICHLORIDE, HYDROXY-", "inchikey": "UGOKVCVXNITPGA-UHFFFAOYSA-N", "inchi": "InChI=1S/CHCl2NO/c2-1(3)4-5/h1H", "smiles": "ON=C(Cl)Cl"}, {"compound_id": 3258775, "pref_name": "N-[(BENZYLOXY)CARBONYL]-L-ASPARTIC ACID", "inchikey": "XYXYXSKSTZAEJW-VIFPVBQESA-N", "inchi": "InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m1/s1", "smiles": "OC(=O)CC(NC(=O)OCc1ccccc1)C(=O)O"}, {"compound_id": 3240995, "pref_name": "(1A,2A,5\u00df,8\u00df)-4,4,8-TRIMETHYLTRICYCLO[6.3.1.02,5]DODECAN-1-OL", "inchikey": "ZFZJSMWCXQYIJX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O/c1-9-4-10-6-11(5-9)14(16)12-8-15(2,3)13(12)7-10/h9-14,16H,4-8H2,1-3H3", "smiles": "OC1C2CC(C)CC(C2)CC3C1CC3(C)C"}, {"compound_id": 3213228, "pref_name": "GALLOCATECHIN GALLATE", "inchikey": "WMBWREPUVVBILR-GHTZIAJQSA-N", "inchi": "InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1", "smiles": "C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O"}, {"compound_id": 2319411, "pref_name": "MLN-8054", "inchikey": "HHFBDROWDBDFBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)", "smiles": "O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1"}, {"compound_id": 3244756, "pref_name": "SODIUM HYDROGEN [R-[R*,S*-(Z)]]-7-[(2-AMINO-2-CARBOXYLATOETHYL)THIO]-2-[[(2,2-DIMETHYLCYCLOPROPYL)CARBONYL]AMINO]HEPT-2-ENOATE", "inchikey": "UUNQYGUCVSFAME-ZMISDHRVSA-N", "inchi": "InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h10-11H,3-9,17H2,1-2H3,(H,20,21)(H,22,23)/b18-12+/t10-,11-/m1/s1", "smiles": "[Na+].CC1(C)C[C@@H]1C(=O)NC(=CCCCCSC[C@@H](N)C(O)=O)/C([O-])=O"}, {"compound_id": 3429016, "pref_name": "2-(AMINOCARBONYL)OXYBENZOIC ACID METHYL ESTER", "inchikey": "DAPZNUCWKJQPMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-13-8(11)6-4-2-3-5-7(6)14-9(10)12/h2-5H,1H3,(H2,10,12)", "smiles": "COC(=O)c1ccccc1OC(=O)N"}, {"compound_id": 3240182, "pref_name": "(E)-5-DECEN-1-OL ACETATE", "inchikey": "VTUFOIHYMMMNOM-VOTSOKGWSA-N", "inchi": "InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h6-7H,3-5,8-11H2,1-2H3/b7-6+", "smiles": "CCCC/C=C/CCCCOC(=O)C"}, {"compound_id": 2123638, "pref_name": "DEXAMETHASONE", "inchikey": "UREBDLICKHMUKA-CXSFZGCWSA-N", "inchi": "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO"}, {"compound_id": 3244772, "pref_name": "BENZENE, 2-ETHENYL-1,4-DIMETHYL-", "inchikey": "DBWWINQJTZYDFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-4-10-7-8(2)5-6-9(10)3/h4-7H,1H2,2-3H3", "smiles": "Cc1cc(C=C)c(C)cc1"}, {"compound_id": 3211180, "pref_name": "2-BROMO-6\u00df-FLUORO-11A,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "VLHFEVUZLWCVEM-RCYUAJJPSA-N", "inchi": "InChI=1/C23H28BrFO6/c1-11(26)31-10-19(29)23(30)5-4-13-12-6-16(25)14-7-17(27)15(24)8-21(14,2)20(12)18(28)9-22(13,23)3/h7-8,12-13,16,18,20,28,30H,4-6,9-10H2,1-3H3", "smiles": "O=C1C=C2C(F)CC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C3C2(C=C1Br)C"}, {"compound_id": 2320177, "pref_name": "CLOBETASONE BUTYRATE", "inchikey": "FBRAWBYQGRLCEK-RJFLZJKCSA-N", "inchi": "InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18+,19-,23+,24+,25-,26+/m1/s1", "smiles": "CCCC(=O)O[C@]1(C(=O)CCl)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)C(=O)C[C@@]21C"}, {"compound_id": 3247709, "pref_name": "4-AMINO-1,2-DIHYDRO-1,5-DIMETHYL-2-PHENYL-3H-PYRAZOL-3-ONE MONOHYDROCHLORIDE", "inchikey": "UZSCVCWALGRUTR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13N3O.ClH/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9;/h3-7H,12H2,1-2H3;1H", "smiles": "Cl.CN1N(C(=O)C(=C1C)N)c2ccccc2"}, {"compound_id": 3203159, "pref_name": "2-(4-AMINO-3-NITROBENZOYL)THIOPHENE", "inchikey": "JYEFXNUTHWKKGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2O3S/c12-8-4-3-7(6-9(8)13(15)16)11(14)10-2-1-5-17-10/h1-6H,12H2", "smiles": "Nc1c(cc(cc1)C(=O)c1cccs1)[N+](=O)[O-]"}, {"compound_id": 3442729, "pref_name": "1-BENZYL-3-(4-ETHOXYPHENYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "DNZCJUYEVHTOGV-LKRITZJLSA-N", "inchi": "InChI=1S/C27H32N2O7/c1-5-33-19-13-11-18(12-14-19)29-21(30)15-20(28(26(29)31)16-17-9-7-6-8-10-17)22-23(32-4)24-25(34-22)36-27(2,3)35-24/h6-14,20,22-25H,5,15-16H2,1-4H3/t20?,22-,23+,24-,25-/m1/s1", "smiles": "CCOc1ccc(cc1)N2C(=O)CC([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)N(Cc5ccccc5)C2=O"}, {"compound_id": 3209584, "pref_name": "BENZENEPROPANAMIDE, N-[4-[[(4-METHYLPHENYL)(3-PHENYLPROPYL)AMINO]SULFONYL]PHENYL]-.BETA.-OXO-", "inchikey": "OVSHMCBRVQWMHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H30N2O4S/c1-24-14-18-28(19-15-24)33(22-8-11-25-9-4-2-5-10-25)38(36,37)29-20-16-27(17-21-29)32-31(35)23-30(34)26-12-6-3-7-13-26/h2-7,9-10,12-21H,8,11,22-23H2,1H3,(H,32,35)", "smiles": "Cc1ccc(cc1)N(CCCc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CC(=O)c2ccccc2)cc1"}, {"compound_id": 3249676, "pref_name": "ALLYL GLYCINATE", "inchikey": "PNEADEFBQNPUOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO2/c1-2-3-8-5(7)4-6/h2H,1,3-4,6H2", "smiles": "NCC(=O)OCC=C"}, {"compound_id": 3444918, "pref_name": "1-(2-METHYLPIPERIDIN-1-YL)ETHANOL", "inchikey": "FSTRZBKYZQFYAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c1-7-5-3-4-6-9(7)8(2)10/h7-8,10H,3-6H2,1-2H3", "smiles": "CC(O)N1CCCCC1C"}, {"compound_id": 3459294, "pref_name": "ETHYL 4,4''-DIFLUORO-5'-METHOXY-1,1':3',1''-TERPHENYL-4'-CARBOXYLATE", "inchikey": "STHQFDSWFLNAIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18F2O3/c1-3-27-22(25)21-19(15-6-10-18(24)11-7-15)12-16(13-20(21)26-2)14-4-8-17(23)9-5-14/h4-13H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(OC)cc(cc1c2ccc(F)cc2)c3ccc(F)cc3"}, {"compound_id": 3206508, "pref_name": "TRISODIUM 2-[2-(4-NITRO-2-SULPHONATOPHENYL)VINYL]-5-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]BENZENESULPHONATE", "inchikey": "KCCWXWDBPHDQCI-XOYOJFQASA-K", "inchi": "InChI=1/C26H19N5O11S3.3Na/c32-31(33)23-12-4-18(26(16-23)45(40,41)42)2-1-17-3-5-22(15-25(17)44(37,38)39)30-29-20-8-6-19(7-9-20)27-28-21-10-13-24(14-11-21)43(34,35)36;;;/h1-16H,(H,34,35,36)(H,37,38,39)(H,40,41,42);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(C=CC2=CC=C(N=NC3=CC=C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])C=C3)C=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3242581, "pref_name": "(Z)-11-HEXADECEN-1-YL ACETATE", "inchikey": "PPNRRQMJESAXGJ-SREVYHEPSA-N", "inchi": "InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7H,3-5,8-19H2,1-2H3/b7-6-", "smiles": "CCCCC=C/CCCCCCCCCCCCOC(C)=O"}, {"compound_id": 3225841, "pref_name": "1,4-BIS[(2,4-DIETHYL-6-METHYLPHENYL)AMINO]ANTHRAQUINONE", "inchikey": "NKAUFZJYJFUFGD-UHFFFAOYSA-N", "inchi": "InChI=1/C36H38N2O2/c1-7-23-17-21(5)33(25(9-3)19-23)37-29-15-16-30(38-34-22(6)18-24(8-2)20-26(34)10-4)32-31(29)35(39)27-13-11-12-14-28(27)36(32)40/h11-20,37-38H,7-10H2,1-6H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC=4C(=CC(=CC4CC)CC)C)C13)NC=5C(=CC(=CC5CC)CC)C"}, {"compound_id": 3207747, "pref_name": "CHOLESTANE", "inchikey": "XIIAYQZJNBULGD-LDHZKLTISA-N", "inchi": "InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1", "smiles": "CC(C)CCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C"}, {"compound_id": 3225149, "pref_name": "ETHYLHEXYLGLYCERYL BEHENATE", "inchikey": "OTRUEIQBIGHSMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H66O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-33(35)37-30-32(34)29-36-28-31(6-3)26-8-5-2/h31-32,34H,4-30H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(CC)CCCC"}, {"compound_id": 3232682, "pref_name": "(CARBOXYMETHYLTHIO)SUCCINIC ACID", "inchikey": "JPHVSDWIWBDHOC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O6S/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "O=C(O)CSC(C(=O)O)CC(=O)O"}, {"compound_id": 2320668, "pref_name": "S-ADENOSYL-L-METHIONINE", "inchikey": "MEFKEPWMEQBLKI-YDBXVIPQSA-N", "inchi": "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7?,8-,10-,11-,14-,27?/m1/s1", "smiles": "C[S+](CCC(N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"}, {"compound_id": 3234430, "pref_name": "SODIUM 2-[[4-[[4-[(2-HYDROXY-5-METHYLPHENYL)AZO]PHENYL]AMINO]-6-METHOXY-1,3,5-TRIAZIN-2-YL]METHYLAMINO]ETHANESULPHONATE", "inchikey": "RVKPGMXFJPHWGF-UHFFFAOYSA-M", "inchi": "InChI=1/C20H23N7O5S.Na/c1-13-4-9-17(28)16(12-13)26-25-15-7-5-14(6-8-15)21-18-22-19(24-20(23-18)32-3)27(2)10-11-33(29,30)31;/h4-9,12,28H,10-11H2,1-3H3,(H,29,30,31)(H,21,22,23,24);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCN(C=1N=C(N=C(N1)NC2=CC=C(N=NC3=CC(=CC=C3O)C)C=C2)OC)C"}, {"compound_id": 3209534, "pref_name": "BENZO(B)THIOPHEN-3-YL ACETATE", "inchikey": "IFMOFXZTHWSMEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2S/c1-7(11)12-9-6-13-10-5-3-2-4-8(9)10/h2-6H,1H3", "smiles": "CC(=O)Oc1csc2ccccc12"}, {"compound_id": 3238106, "pref_name": "2-PYRIDINAMINE, N-(PHENYLMETHYL)-", "inchikey": "WYHXNQXDQQMTQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-9H,10H2,(H,13,14)", "smiles": "C(Nc1ncccc1)c1ccccc1"}, {"compound_id": 3221449, "pref_name": "1-PHENYLPYRROLE", "inchikey": "GEZGAZKEOUKLBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H", "smiles": "c1cn(cc1)c1ccccc1"}, {"compound_id": 3233161, "pref_name": "1,2,3,6-TETRAHYDRO-1-METHYLPYRIDINE-4-METHANOL", "inchikey": "XCZCVUOQSMDKQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c1-8-4-2-7(6-9)3-5-8/h2,9H,3-6H2,1H3", "smiles": "CN1CCC(=CC1)CO"}, {"compound_id": 3239881, "pref_name": "G-UNDECALACTONE", "inchikey": "PHXATPHONSXBIL-UHFFFAOYSA-N", "smiles": "CCCCCCCC1CCC(O1)=O"}, {"compound_id": 3430691, "pref_name": "7-(2-(HYDROXYIMINO)-2-(4-METHOXYPHENYL)ETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "ZNVGPVCKFZMXRV-DAFNUICNSA-N", "inchi": "InChI=1S/C24H19NO5/c1-28-18-9-7-16(8-10-18)21(25-27)15-29-19-11-12-20-22(26)14-23(30-24(20)13-19)17-5-3-2-4-6-17/h2-14,27H,15H2,1H3/b25-21-", "smiles": "COc1ccc(cc1)\\C(=N/O)\\COc2ccc3C(=O)C=C(Oc3c2)c4ccccc4"}, {"compound_id": 3436486, "pref_name": "2-(4-METHOXY-3-NITROPHENYL)-3-{4-[(2-PHENYL-4-QUINAZOLINYL)AMINO]BENZOYL}-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "UYSAVJUWLHMPKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20N6O4S2/c1-40-25-16-13-20(17-24(25)36(38)39)29-35(34-30(41)42-29)28(37)19-11-14-21(15-12-19)31-27-22-9-5-6-10-23(22)32-26(33-27)18-7-3-2-4-8-18/h2-17H,1H3,(H-,31,32,33,34,37,41)", "smiles": "COc1ccc(cc1[N+](=O)[O-])c2sc([S-])n[n+]2C(=O)c3ccc(Nc4nc(nc5ccccc45)c6ccccc6)cc3"}, {"compound_id": 2125753, "pref_name": "ALUMINUM PHOSPHATE", "inchikey": "ILRRQNADMUWWFW-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3", "smiles": "O=P([O-])([O-])[O-].[Al+3]"}, {"compound_id": 2324122, "pref_name": "VK-0214", "inchikey": "GFJCILQBXUTOGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25O5P/c1-16-10-21(28-15-29(25,26)27)11-17(2)22(16)14-19-8-9-23(24)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,24H,12,14-15H2,1-2H3,(H2,25,26,27)", "smiles": "Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1"}, {"compound_id": 3427734, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(4-FLUOROPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "ZYRLMVWVLHAJAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24FN7O/c1-2-3-8-24-30-34(21-15-13-20(27)14-16-21)26(35)33(24)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25-28-31-32-29-25/h4-7,9-16H,2-3,8,17H2,1H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(F)cc5"}, {"compound_id": 3211818, "pref_name": "2-CHLOROBENZYLAMINE", "inchikey": "KDDNKZCVYQDGKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2", "smiles": "NCc1ccccc1Cl"}, {"compound_id": 3205757, "pref_name": "5-NITROISATIN", "inchikey": "UNMYHYODJHKLOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2O4/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12/h1-3H,(H,9,11,12)", "smiles": "[O-][N+](=O)c1cc2c(NC(=O)C2=O)cc1"}, {"compound_id": 3440841, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-[3,4-DIMETHYL-5-(4-TRIFLUOROMETHOXYPHENYL)-THIOPHEN-2-YL]-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "IFUYJKNOUHAYGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClF4N3OS/c1-11-12(2)19(32-18(11)13-7-9-14(10-8-13)31-22(25,26)27)21-28-20(29-30(21)3)17-15(23)5-4-6-16(17)24/h4-10H,1-3H3", "smiles": "Cc1c(C)c(sc1c2ccc(OC(F)(F)F)cc2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3455310, "pref_name": "1-METHYL-5-NITRO-2-(PHENOXYMETHYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "CSZBYFPRPODMIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O3/c1-17-14-8-7-11(18(19)20)9-13(14)16-15(17)10-21-12-5-3-2-4-6-12/h2-9H,10H2,1H3", "smiles": "Cn1c(COc2ccccc2)nc3cc(ccc13)[N+](=O)[O-]"}, {"compound_id": 2127651, "pref_name": "OT-551", "inchikey": "ZWEXEKJLDHNLLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23NO3/c1-12(2)7-10(8-13(3,4)14(12)16)17-11(15)9-5-6-9/h9-10,16H,5-8H2,1-4H3", "smiles": "CC1(C)CC(OC(=O)C2CC2)CC(C)(C)N1O"}, {"compound_id": 3441042, "pref_name": "METHYL 3-(4-TRIFLUOROMETHYLPHENYL)PROPENOATE", "inchikey": "YUEFITCWDISQAO-QPJJXVBHSA-N", "inchi": "InChI=1S/C11H9F3O2/c1-16-10(15)7-4-8-2-5-9(6-3-8)11(12,13)14/h2-7H,1H3/b7-4+", "smiles": "COC(=O)\\C=C\\c1ccc(cc1)C(F)(F)F"}, {"compound_id": 3256549, "pref_name": "CARMETIZIDE", "inchikey": "PFRBORHNFYMVOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClN3O6S2/c1-14-9(10(15)20-2)13-6-3-5(11)7(21(12,16)17)4-8(6)22(14,18)19/h3-4,9,13H,1-2H3,(H2,12,16,17)", "smiles": "COC(=O)C1Nc2cc(Cl)c(cc2[S](=O)(=O)N1C)[S](N)(=O)=O"}, {"compound_id": 3446834, "pref_name": "4-NITRO-BENZOIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER", "inchikey": "PJURIAOICQDPLT-QUIJNWHWSA-N", "inchi": "InChI=1S/C33H23N3O9/c1-41-27-11-17(10-24-30(27)35-23-5-3-2-4-22(23)34-24)28-19-12-25-26(44-15-43-25)13-20(19)31(21-14-42-33(38)29(21)28)45-32(37)16-6-8-18(9-7-16)36(39)40/h2-13,21,28-29,31H,14-15H2,1H3/t21-,28+,29-,31+/m0/s1", "smiles": "COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](OC(=O)c6ccc(cc6)[N+](=O)[O-])c7cc8OCOc8cc47"}, {"compound_id": 3220984, "pref_name": "ETHANOL, 2,2'-(CYCLOHEXYLIMINO)BIS-", "inchikey": "HHPDFYDITNAMAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2", "smiles": "OCCN(CCO)C1CCCCC1"}, {"compound_id": 2123223, "pref_name": "BRETYLIUM TOSYLATE", "inchikey": "KVWNWTZZBKCOPM-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1"}, {"compound_id": 3208397, "pref_name": "DECYL HEXYL ADIPATE", "inchikey": "QKZWHBZWJOJJHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O4/c1-3-5-7-9-10-11-12-16-20-26-22(24)18-14-13-17-21(23)25-19-15-8-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCC"}, {"compound_id": 3439955, "pref_name": "2-BROMOSECOBOLDINE", "inchikey": "PFWPUFBKEGTGHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20BrNO4/c1-21-7-6-12-11-5-4-10-8-14(22)15(24-2)9-13(10)16(11)19(25-3)18(23)17(12)20/h4-5,8-9,21-23H,6-7H2,1-3H3", "smiles": "CNCCc1c(Br)c(O)c(OC)c2c1ccc3cc(O)c(OC)cc23"}, {"compound_id": 3434897, "pref_name": "(2E,4Z-DECADIENOYL)HEXAMETHLENEIMINE", "inchikey": "VSXHABZHRCOIFG-MZAZUOCOSA-N", "inchi": "InChI=1S/C16H27NO/c1-2-3-4-5-6-7-10-13-16(18)17-14-11-8-9-12-15-17/h6-7,10,13H,2-5,8-9,11-12,14-15H2,1H3/b7-6-,13-10+", "smiles": "CCCCC\\C=C/C=C/C(=O)N1CCCCCC1"}, {"compound_id": 3201135, "pref_name": "2-HEXYL-1-OCTENE", "inchikey": "QDOYJBSJTHIWKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28/c1-4-6-8-10-12-14(3)13-11-9-7-5-2/h3-13H2,1-2H3", "smiles": "CCCCCCC(=C)CCCCCC"}, {"compound_id": 2321768, "pref_name": "2-HYDROXYOLEIC ACID", "inchikey": "JBSOOFITVPOOSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h9-10,17,19H,2-8,11-16H2,1H3,(H,20,21)", "smiles": "CCCCCCCCC=CCCCCCCC(O)C(=O)O"}, {"compound_id": 3255306, "pref_name": "SODIUM ETHASULFATE", "inchikey": "DGSDBJMBHCQYGN-UHFFFAOYSA-M", "smiles": "[Na+].CCCCC(CC)COS([O-])(=O)=O"}, {"compound_id": 3430018, "pref_name": "1-(2-CHLORO-3-ETHOXY-6-FLUOROPHENETHYL)-3-(5-IODOPYRIDIN-2-YL)THIOUREA ", "inchikey": "JJMUSKOQMJXJNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClFIN3OS/c1-2-23-13-5-4-12(18)11(15(13)17)7-8-20-16(24)22-14-6-3-10(19)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)", "smiles": "CCOc1ccc(F)c(CCNC(=S)Nc2ccc(I)cn2)c1Cl"}, {"compound_id": 3237967, "pref_name": "4-[(2-CHLORO-4-NITROPHENYL)AZO]-N-ETHYL-N-[2-(OCTYLOXY)ETHYL]ANILINE", "inchikey": "MYASRARSLCURFM-UHFFFAOYSA-N", "inchi": "InChI=1/C24H33ClN4O3/c1-3-5-6-7-8-9-17-32-18-16-28(4-2)21-12-10-20(11-13-21)26-27-24-15-14-22(29(30)31)19-23(24)25/h10-15,19H,3-9,16-18H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CCOCCCCCCCC)C(Cl)=C1"}, {"compound_id": 3446351, "pref_name": "(Z)-5-[2-(IMIDAZOL-1-YL)ETHYLIDENE]-3, 4-DIMETHOXY-5H-FURAN-2-ONE", "inchikey": "PUWIPRQFWPLARP-BAQGIRSFSA-N", "inchi": "InChI=1S/C11H12N2O4/c1-15-9-8(17-11(14)10(9)16-2)3-5-13-6-4-12-7-13/h3-4,6-7H,5H2,1-2H3/b8-3-", "smiles": "COC1=C(OC)\\C(=C\\Cn2ccnc2)\\OC1=O"}, {"compound_id": 3211450, "pref_name": "D&C BLUE NO. 9", "inchikey": "UGCDBQWJXSAYIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H12Cl2N2O4/c29-17-9-15-19(27(35)13-7-3-1-5-11(13)25(15)33)23-21(17)32-24-20-16(10-18(30)22(24)31-23)26(34)12-6-2-4-8-14(12)28(20)36/h1-10,31-32H", "smiles": "Clc1cc2C(=O)c3ccccc3C(=O)c2c4Nc5c(Cl)cc6C(=O)c7ccccc7C(=O)c6c5Nc14"}, {"compound_id": 2122935, "pref_name": "ALPROSTADIL", "inchikey": "GMVPRGQOIOIIMI-DWKJAMRDSA-N", "inchi": "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O"}, {"compound_id": 3437932, "pref_name": "N-ACETYL-N'-ADAMANTYL THIOUREA", "inchikey": "GTIFTXDMWDSONZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2OS/c1-8(16)14-12(17)15-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-7H2,1H3,(H2,14,15,16,17)", "smiles": "CC(=O)NC(=S)NC12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3239061, "pref_name": "SODIUM DITRIDECYLSULFOSUCCINATE", "inchikey": "YWQIGRBJQMNGSN-UHFFFAOYSA-M", "inchi": "InChI=1/C30H58O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-36-29(31)27-28(38(33,34)35)30(32)37-26-24-22-20-18-16-14-12-10-8-6-4-2;/h28H,3-27H2,1-2H3,(H,33,34,35);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3450872, "pref_name": "N-ACETYL-N-(4-(4-CHLOROPHENOXY)BENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UNONTMKDBFWLTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN3O3/c1-4-18-13-21(25(3)24-18)22(28)26(15(2)27)14-16-5-9-19(10-6-16)29-20-11-7-17(23)8-12-20/h5-13H,4,14H2,1-3H3", "smiles": "CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)C)n(C)n1"}, {"compound_id": 3217561, "pref_name": "ETHYL 1,4-DIHYDRO-4-OXO-7-(4-PYRIDYL)QUINOLINE-3-CARBOXYLATE", "inchikey": "MZESMDMSRBNRBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O3/c1-2-22-17(21)14-10-19-15-9-12(3-4-13(15)16(14)20)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,19,20)", "smiles": "CCOC(=O)c1c[nH]c2c(ccc(c2)c2ccncc2)c1=O"}, {"compound_id": 3247955, "pref_name": "PYRROLIDINE, 1-BUTYL-", "inchikey": "JSHASCFKOSDFHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3", "smiles": "CCCCN1CCCC1"}, {"compound_id": 3230119, "pref_name": "BUTYL NONADECAN-1-OATE", "inchikey": "ITNVNJXRNZATAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)25-22-6-4-2/h3-22H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCC(=O)OCCCC"}, {"compound_id": 3259308, "pref_name": "2,3-DIMETHOXY-5-[(METHYLAMINO)SULPHONYL]BENZOIC ACID", "inchikey": "XXXLNTRZWHZOCN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO6S/c1-11-18(14,15)6-4-7(10(12)13)9(17-3)8(5-6)16-2/h4-5,11H,1-3H3,(H,12,13)", "smiles": "O=C(O)C1=CC(=CC(OC)=C1OC)S(=O)(=O)NC"}, {"compound_id": 3219187, "pref_name": "1,4-BUTANEDIOL DIGLYCIDYL ETHER", "inchikey": "SHKUUQIDMUMQQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h9-10H,1-8H2", "smiles": "C(CCOCC1CO1)COCC2CO2"}, {"compound_id": 3445100, "pref_name": "2-[(3AR,7AS)-1,3-DIOXO-1,3,3A,4,7,7A-HEXAHYDRO-2H-ISOINDOL-2-YL]ETHYL4-CHLORO-3-NITROBENZOATE", "inchikey": "ABPUYFFNZHYFAV-TXEJJXNPSA-N", "inchi": "InChI=1S/C17H15ClN2O6/c18-13-6-5-10(9-14(13)20(24)25)17(23)26-8-7-19-15(21)11-3-1-2-4-12(11)16(19)22/h1-2,5-6,9,11-12H,3-4,7-8H2/t11-,12+", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)C(=O)OCCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O"}, {"compound_id": 2127997, "pref_name": "RANIRESTAT", "inchikey": "QCVNMNYRNIMDKV-QGZVFWFLSA-N", "inchi": "InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1", "smiles": "O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12"}, {"compound_id": 3431251, "pref_name": "2-(4''-HYDROXYPHENYL)-4-(3'-HYDROXYPHENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPINE ", "inchikey": "LNNZPBINNIGZDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO2S/c23-16-10-8-14(9-11-16)21-13-19(15-4-3-5-17(24)12-15)22-18-6-1-2-7-20(18)25-21/h1-12,21,23-24H,13H2", "smiles": "Oc1ccc(cc1)C2CC(=Nc3ccccc3S2)c4cccc(O)c4"}, {"compound_id": 3237166, "pref_name": "3-PYRIDINECARBOXYLIC ACID, 6-AMINO-", "inchikey": "ZCIFWRHIEBXBOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)", "smiles": "C1=CC(=NC=C1C(=O)O)N"}, {"compound_id": 3221850, "pref_name": "COSTUNOLIDE", "inchikey": "HRYLQFBHBWLLLL-AHNJNIBGSA-N", "inchi": "InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1", "smiles": "C/C/1=CCC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C"}, {"compound_id": 3213711, "pref_name": "CLEISTANTHIN B", "inchikey": "BJGIWVGXMRUMNA-WBYCZGBQSA-N", "inchi": "InChI=1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1", "smiles": "COc1cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4COC(=O)c4c(c5ccc6OCOc6c5)c2cc1OC"}, {"compound_id": 3224173, "pref_name": "METHYL 2-((3-METHYL-1-OXOBUTYL)AMINO)BENZOATE", "inchikey": "MQTXQBOLCSEIKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO3/c1-9(2)8-12(15)14-11-7-5-4-6-10(11)13(16)17-3/h4-7,9H,8H2,1-3H3,(H,14,15)", "smiles": "COC(=O)c1ccccc1NC(=O)CC(C)C"}, {"compound_id": 3253475, "pref_name": "1-(4-TRANS-PENTYLCYCLOHEXYL)-4-PROPYLBENZENE", "inchikey": "RXBBPIPXHBOXOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32/c1-3-5-6-8-18-11-15-20(16-12-18)19-13-9-17(7-4-2)10-14-19/h9-10,13-14,18,20H,3-8,11-12,15-16H2,1-2H3", "smiles": "CCCCCC1CCC(CC1)c2ccc(CCC)cc2"}, {"compound_id": 3253504, "pref_name": "SODIUM HEXAHYDROXOANTIMONATE", "inchikey": "DTXHJOWJINZJIO-UHFFFAOYSA-H", "inchi": "InChI=1S/Na.6H2O.Sb/h;6*1H2;/q+1;;;;;;;+5/p-6", "smiles": "[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Na+].[Sb+5]"}, {"compound_id": 3203436, "pref_name": "DIETHYL BENZYLPHOSPHONATE", "inchikey": "AIPRAPZUGUTQKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17O3P/c1-3-13-15(12,14-4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3", "smiles": "CCOP(=O)(Cc1ccccc1)OCC"}, {"compound_id": 3460642, "pref_name": "N-(2-(2-ISOPROPYLPHENYLAMINO)-2-OXOETHYL)BENZAMIDE", "inchikey": "ISRMKOBMZYBIGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O2/c1-13(2)15-10-6-7-11-16(15)20-17(21)12-19-18(22)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,19,22)(H,20,21)", "smiles": "CC(C)c1ccccc1NC(=O)CNC(=O)c2ccccc2"}, {"compound_id": 3242487, "pref_name": "PHENOL, 2,6-DIBROMO-", "inchikey": "SSIZLKDLDKIHEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H", "smiles": "Oc1c(Br)cccc1Br"}, {"compound_id": 3254685, "pref_name": "1,2,3-TRIMETHYLNAPHTHALENE", "inchikey": "RQHPYGROUIBUSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-9-8-12-6-4-5-7-13(12)11(3)10(9)2/h4-8H,1-3H3", "smiles": "Cc1cc2c(cccc2)c(C)c1C"}, {"compound_id": 3200780, "pref_name": "N,N'-BIS(5-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)ISOPHTHALDIAMIDE", "inchikey": "BDJBNSLGNJXBDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H30N4O8/c55-43-33-20-10-24-37(41(33)45(57)31-18-8-22-35(39(31)43)51-47(59)27-12-3-1-4-13-27)53-49(61)29-16-7-17-30(26-29)50(62)54-38-25-11-21-34-42(38)46(58)32-19-9-23-36(40(32)44(34)56)52-48(60)28-14-5-2-6-15-28/h1-26H,(H,51,59)(H,52,60)(H,53,61)(H,54,62)", "smiles": "O=C(Nc1cccc2c1C(=O)c1cccc(NC(=O)c3cc(ccc3)C(=O)Nc3c4C(=O)c5c(c(NC(=O)c6ccccc6)ccc5)C(=O)c4ccc3)c1C2=O)c1ccccc1"}, {"compound_id": 3234474, "pref_name": "BIS(2-CHLOROETHYL) SULPHATE", "inchikey": "IFSGLNRHVHNLRK-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8Cl2O4S/c5-1-3-9-11(7,8)10-4-2-6/h1-4H2", "smiles": "O=S(=O)(OCCCl)OCCCl"}, {"compound_id": 3449132, "pref_name": "1-(2-CHLOROPHENYL)-6-METHYL-3-(5-(3-(TRIFLUOROMETHYL)PHENYLAMINO)-1,3,4-OXADIAZOL-2-YL)PYRIDAZIN-4(1H)-ONE", "inchikey": "TVCZLJCLFGPSFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClF3N5O2/c1-11-9-16(30)17(28-29(11)15-8-3-2-7-14(15)21)18-26-27-19(31-18)25-13-6-4-5-12(10-13)20(22,23)24/h2-10H,1H3,(H,25,27)", "smiles": "CC1=CC(=O)C(=NN1c2ccccc2Cl)c3oc(Nc4cccc(c4)C(F)(F)F)nn3"}, {"compound_id": 3443116, "pref_name": "N-(DIBENZO[B,J][4,7]PHENANTHROLIN-6-YLMETHYL)-2-(PIPERIDIN-1-YL)ETHANAMINE", "inchikey": "WMTQBXGXSJNOMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N4/c1-6-13-32(14-7-1)15-12-29-19-22-18-27-23(16-20-8-2-4-10-25(20)30-27)24-17-21-9-3-5-11-26(21)31-28(22)24/h2-5,8-11,16-18,29H,1,6-7,12-15,19H2", "smiles": "C(CN1CCCCC1)NCc2cc3nc4ccccc4cc3c5cc6ccccc6nc25"}, {"compound_id": 3193639, "pref_name": "5-PHENYL-1H-TETRAZOLE, BARIUM SALT", "inchikey": "UWEHKQXAACULAX-UHFFFAOYSA-N", "inchi": "InChI=1/2C7H5N4.Ba/c2*1-2-4-6(5-3-1)7-8-10-11-9-7;/h2*1-5H;/q2*-1;+2/rC14H10BaN8/c1-3-7-11(8-4-1)13-16-18-20-22(13)15-23-14(17-19-21-23)12-9-5-2-6-10-12/h1-10H", "smiles": "[Ba](n1nnnc1c2ccccc2)n3nnnc3c4ccccc4"}, {"compound_id": 3226332, "pref_name": "CITRONELLYL BUTYRATE", "inchikey": "XQPZQXTWYZAXAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3", "smiles": "CCCC(=O)OCCC(C)CCC=C(C)C"}, {"compound_id": 3434413, "pref_name": "CARABRYL 2,4-HEXADIENOATE", "inchikey": "WMYVDZJPYCXCSJ-FPMDACKISA-N", "inchi": "InChI=1S/C21H28O4/c1-5-6-7-8-19(22)24-13(2)9-10-16-17-11-15-14(3)20(23)25-18(15)12-21(16,17)4/h5-8,13,15-18H,3,9-12H2,1-2,4H3/b6-5+,8-7+/t13?,15-,16?,17+,18-,21-/m1/s1", "smiles": "C\\C=C\\C=C\\C(=O)OC(C)CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C"}, {"compound_id": 3243105, "pref_name": "2,6-DINITROANTHRAQUINONE", "inchikey": "OPXXCGAYBFDPHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6N2O6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)10-4-2-8(16(21)22)6-12(10)13/h1-6H", "smiles": "[O-][N+](=O)c1cc2c(cc1)C(=O)c1cc(ccc1C2=O)[N+](=O)[O-]"}, {"compound_id": 3427070, "pref_name": "4'-(2-BUTYL-4-OXO-4,5-DIHYDRO-IMIDAZO[4,5-C]PYRIDIN-3-YLMETHYL)-BIPHENYL-2-CARBOXYLIC ACID ", "inchikey": "RZINJLAVRWFBLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O3/c1-2-3-8-21-26-20-13-14-25-23(28)22(20)27(21)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)24(29)30/h4-7,9-14H,2-3,8,15H2,1H3,(H,25,28)(H,29,30)", "smiles": "CCCCc1nc2ccnc(O)c2n1Cc3ccc(cc3)c4ccccc4C(=O)O"}, {"compound_id": 3229968, "pref_name": "3,6,9,12,15,18,21,24,27,30,33-UNDECAOXAPENTATRIACONTANE-1,35-DIYL DIDODECANOATE", "inchikey": "WTSBXWLFHIOVNO-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(CCCCCCCCCCC)=O)CCCCCCCCCCC"}, {"compound_id": 3219924, "pref_name": "BIS(TRIMETHYLSILYL) DIETHYL SILICATE", "inchikey": "QZGNEODXJZDIBK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H28O4Si3/c1-9-11-17(12-10-2,13-15(3,4)5)14-16(6,7)8/h9-10H2,1-8H3", "smiles": "O(CC)[Si](OCC)(O[Si](C)(C)C)O[Si](C)(C)C"}, {"compound_id": 3212420, "pref_name": "TETRASODIUM 7-[[6-[[4-CHLORO-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONATE", "inchikey": "YZDPNAXQESKVNE-UHFFFAOYSA-J", "inchi": "InChI=1/C29H20ClN7O13S4.4Na/c30-27-33-28(31-16-4-2-1-3-5-16)35-29(34-27)32-17-6-7-19-14(8-17)11-24(54(48,49)50)25(26(19)38)37-36-21-13-20-15(10-23(21)53(45,46)47)9-18(51(39,40)41)12-22(20)52(42,43)44;;;;/h1-13,38H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,31,32,33,34,35);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)[O-])NC=5N=C(Cl)N=C(N5)NC=6C=CC=CC6)C=C2C(=C1)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 2123097, "pref_name": "ATROPINE", "inchikey": "RKUNBYITZUJHSG-SPUOUPEWSA-N", "inchi": "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?", "smiles": "CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2"}, {"compound_id": 3434136, "pref_name": "5-(2-HYDROXYPROPAN-2-YL)-2-METHYLCYCLOHEX-2-ENOL", "inchikey": "OMDMTHRBGUBUCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3", "smiles": "CC1=CCC(CC1O)C(C)(C)O"}, {"compound_id": 3214737, "pref_name": "1,2,4,8-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "XGIKODBWQSAEFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-1-2-8-9(3-5)18-12-10(16)6(14)4-7(15)11(12)17-8/h1-4H", "smiles": "ClC1=CC=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3OC2=C1"}, {"compound_id": 3229741, "pref_name": "C16 ALCOHOL, 7 EO, 2 PO", "inchikey": "RNQDECPESKGPKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74O10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-33-35(2)46-34-36(3)45-32-31-43-30-29-42-28-27-41-26-25-40-24-23-39-22-21-38-20-18-37/h35-37H,4-34H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCOCC(OCC(C)OCCOCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3234329, "pref_name": "(R)-(+)-REBAMIPIDE", "inchikey": "ALLWOAVDORUJLA-MRXNPFEDSA-N", "inchi": "InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)/t16-/m1/s1", "smiles": "c1ccc2c(c1)c(C[C@H](C(=O)O)NC(=O)c1ccc(cc1)Cl)cc(n2)O"}, {"compound_id": 3216397, "pref_name": "[12-ACETYLOXY-15-[2,5-DIHYDROXY-4,4-DIMETHYL-3-[(2-METHYLPROPAN-2-YL)OXYCARBONYLAMINO]PENTANOYL]OXY-1,9-DIHYDROXY-4-METHOXYCARBONYLOXY-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-2-YL] BENZOATE", "inchikey": "FJXCOVGJBIFUNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H59NO17/c1-21-24(58-35(51)28(48)31(39(6,7)19-45)44-36(52)60-38(3,4)5)18-43(54)33(59-34(50)23-15-13-12-14-16-23)30-41(10,32(49)29(57-22(2)46)27(21)40(43,8)9)25(47)17-26-42(30,20-56-26)61-37(53)55-11/h12-16,24-26,28-31,33,45,47-48,54H,17-20H2,1-11H3,(H,44,52)", "smiles": "CC1=C2C(C(=O)C3(C)C(CC4C(CO4)(C3C(C(CC1OC(=O)C(C(C(C)(C)CO)N=C(O)OC(C)(C)C)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)OC)O)OC(=O)C"}, {"compound_id": 3438289, "pref_name": "2,3-DIHYDRO-7-METHOXY-2-THIOXOPYRIMIDO[4,5-B]QUINOLIN-4(1H)-ONE", "inchikey": "LVWNGSYMELSJOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O2S/c1-17-7-2-3-9-6(4-7)5-8-10(13-9)14-12(18)15-11(8)16/h2-5H,1H3,(H2,13,14,15,16,18)", "smiles": "COc1ccc2nc3NC(=S)NC(=O)c3cc2c1"}, {"compound_id": 3258483, "pref_name": "DEOXYNIVALENOL 3-GLUCURONIDE", "inchikey": "GRFAWUZMBBQEMX-IJNZYEPRSA-N", "inchi": "InChI=1S/C21H28O12/c1-7-3-9-20(5-22,15(27)10(7)23)19(2)4-8(16(32-9)21(19)6-30-21)31-18-13(26)11(24)12(25)14(33-18)17(28)29/h3,8-9,11-16,18,22,24-27H,4-6H2,1-2H3,(H,28,29)/t8-,9-,11+,12+,13-,14+,15-,16-,18-,19-,20-,21+/m1/s1", "smiles": "CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)CO"}, {"compound_id": 3214963, "pref_name": "PROPANE-1,2-DIOL, MONOPROPIONATE", "inchikey": "AAMWEWAFFUFOJV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O3/c1-3-6(8)9-4-5(2)7/h5,7H,3-4H2,1-2H3", "smiles": "O=C(OCC(O)C)CC"}, {"compound_id": 3242463, "pref_name": "BADGE-HCL-H2O", "inchikey": "HDTYUHNZRYZEEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3", "smiles": "CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1"}, {"compound_id": 3453852, "pref_name": "3-((2-CHLOROETHOXY)METHYL)-N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "RYGCVSPCFGWNTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN4O6S2/c1-23-10-7-11(24-2)17-13(16-10)18-14(20)19-27(21,22)12-9(3-6-26-12)8-25-5-4-15/h3,6-7H,4-5,8H2,1-2H3,(H2,16,17,18,19,20)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCCCl)n1"}, {"compound_id": 3228746, "pref_name": "6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5-ONE", "inchikey": "KWHUHTFXMNQHAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2", "smiles": "O=C1CCCCc2ccccc12"}, {"compound_id": 3247657, "pref_name": "3\u00df,14,16\u00df-TRIHYDROXY-5\u00df-CARD-20(22)-ENOLIDE 16-FORMATE", "inchikey": "WPPUBSWJDJKYDK-QDLCSJEJSA-N", "inchi": "InChI=1/C24H34O6/c1-22-7-5-16(26)10-15(22)3-4-18-17(22)6-8-23(2)21(14-9-20(27)29-12-14)19(30-13-25)11-24(18,23)28/h9,13,15-19,21,26,28H,3-8,10-12H2,1-2H3", "smiles": "O=COC1CC2(O)C3CCC4CC(O)CCC4(C)C3CCC2(C)C1C5=CC(=O)OC5"}, {"compound_id": 3244038, "pref_name": "2,3,3-TRIMETHYLCYCLOPENT-1-ENYLACETONITRILE", "inchikey": "PBAKTNCSUCNJRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-8-9(5-7-11)4-6-10(8,2)3/h4-6H2,1-3H3", "smiles": "CC1=C(CC#N)CCC1(C)C"}, {"compound_id": 3250602, "pref_name": "N-(4-CHLOROPHENYL)-1-ISOPROPYLPIPERIDIN-4-AMINE", "inchikey": "JLLCBWRGOGXRBX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21ClN2/c1-11(2)17-9-7-14(8-10-17)16-13-5-3-12(15)4-6-13/h3-6,11,14,16H,7-10H2,1-2H3", "smiles": "ClC1=CC=C(C=C1)NC2CCN(CC2)C(C)C"}, {"compound_id": 3247174, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[3-[(1R)-1-HYDROXY-2-(METHYLAMINO)ETHYL]PHENOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "DMVJUYDQYGHJIC-MLFYPQLQSA-N", "inchi": "InChI=1S/C15H21NO8/c1-16-6-9(17)7-3-2-4-8(5-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-5,9-13,15-20H,6H2,1H3,(H,21,22)/t9-,10-,11-,12+,13-,15?/m0/s1", "smiles": "CNC[C@@H](c1cccc(c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3201373, "pref_name": "32-HYDROXY-3,6,9,12,15,18,21,24,27,30-DECAOXADOTRIACONTYL DECANOATE", "inchikey": "UMEAIWDSGCWXIQ-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCC"}, {"compound_id": 3247567, "pref_name": "ALLYL MYRISTATE", "inchikey": "FFXFQWSEFSLIKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16-4-2/h4H,2-3,5-16H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)OCC=C"}, {"compound_id": 3453783, "pref_name": "N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)-N'-(PROP-2-YNYLOXY)FORMIMIDAMIDE", "inchikey": "OHVPIWZZMSILPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Cl2N2O/c1-3-5-11-12(14)7-10(8-13(11)15)16-9-17-18-6-4-2/h1-2,7-9H,5-6H2,(H,16,17)", "smiles": "Clc1cc(N\\C=N\\OCC#C)cc(Cl)c1CC#C"}, {"compound_id": 2131705, "pref_name": "D-MANNOSE", "inchikey": "WQZGKKKJIJFFOK-QTVWNMPRSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1", "smiles": "OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3458160, "pref_name": "1-(3-HYDROXY)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "RSBLPOVVNMRXLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N6O/c23-10-5-3-4-9(8-10)14-19-21-16-20-18-13-11-6-1-2-7-12(11)17-15(13)22(14)16/h1-8,17,23H", "smiles": "Oc1cccc(c1)c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3450715, "pref_name": "5-(3,4-DIMETHOXYPHENYL)-3-(4-METHOXYPHENYL)-6-CARBETHOXY-2-CYCLOHEXEN-1-ONE", "inchikey": "DADISLKVQLGBRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26O6/c1-5-30-24(26)23-19(16-8-11-21(28-3)22(14-16)29-4)12-17(13-20(23)25)15-6-9-18(27-2)10-7-15/h6-11,13-14,19,23H,5,12H2,1-4H3", "smiles": "CCOC(=O)C1C(CC(=CC1=O)c2ccc(OC)cc2)c3ccc(OC)c(OC)c3"}, {"compound_id": 3441097, "pref_name": "2-METHYL-5-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "HTTIFZROASVPFO-DHZHZOJOSA-N", "inchi": "InChI=1S/C11H14N4O2/c1-9-2-3-10(6-13-9)7-14-5-4-12-11(14)8-15(16)17/h2-3,6,8,12H,4-5,7H2,1H3/b11-8+", "smiles": "Cc1ccc(CN2CCN/C/2=C\\[N+](=O)[O-])cn1"}, {"compound_id": 3196980, "pref_name": "N-[3-(DIMETHYLAMINO)PREGNAN-20-YL]-N-METHYLACETAMIDE (EPIPACHYSAMINE A)", "inchikey": "VPOYXIYUORUTSW-PXALIONTSA-N", "inchi": "InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17?,19-,20-,21-,22?,23-,24-,25-,26+/m0/s1", "smiles": "CC(C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C(=O)C"}, {"compound_id": 3200055, "pref_name": "C12 ALCOHOL, 2 EO (ETHOXY), 2 PO (PROPYLENE OXIDE)", "inchikey": "WEYVDWSOOZLGQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O5/c1-4-5-6-7-8-9-10-11-12-13-15-25-19-21(2)27-20-22(3)26-18-17-24-16-14-23/h21-23H,4-20H2,1-3H3", "smiles": "CCCCCCCCCCCCOCC(C)OCC(C)OCCOCCO"}, {"compound_id": 3439177, "pref_name": "2-(4-((3-BUTYL-5-(TERT-BUTYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID", "inchikey": "ZKJRDXBUZCEAAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N4O3S/c1-5-6-11-21-27-28-24(33-25(2,3)4)29(21)16-17-12-14-18(15-13-17)26-22(30)19-9-7-8-10-20(19)23(31)32/h7-10,12-15H,5-6,11,16H2,1-4H3,(H,26,30)(H,31,32)", "smiles": "CCCCc1nnc(SC(C)(C)C)n1Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2"}, {"compound_id": 3262477, "pref_name": "BUTANE, 1-CHLORO-3-METHYL-", "inchikey": "CZHLPWNZCJEPJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Cl/c1-5(2)3-4-6/h5H,3-4H2,1-2H3", "smiles": "CC(C)CCCl"}, {"compound_id": 3441204, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-N'-(2-METHOXYETHOXYSULFANYL)-3,5-DIMETHYL-BENZOHYDRAZIDE", "inchikey": "AZZXENAPJFVNPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2O4S/c1-8-20-9-11-21(12-10-20)24(29)27(32-31-14-13-30-7)26(25(4,5)6)23(28)22-16-18(2)15-19(3)17-22/h9-12,15-17H,8,13-14H2,1-7H3", "smiles": "CCc1ccc(cc1)C(=O)N(SOCCOC)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C"}, {"compound_id": 2123004, "pref_name": "AMOXAPINE", "inchikey": "QWGDMFLQWFTERH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2", "smiles": "Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2"}, {"compound_id": 3195521, "pref_name": "DIHEXYL HEXANEDIOATE", "inchikey": "HHECSPXBQJHZAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O4/c1-3-5-7-11-15-21-17(19)13-9-10-14-18(20)22-16-12-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCOC(=O)CCCCC(=O)OCCCCCC"}, {"compound_id": 3231877, "pref_name": "DIOCTYL DISULPHIDE", "inchikey": "AROCLDYPZXMJPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34S2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCSSCCCCCCCC"}, {"compound_id": 3449820, "pref_name": "(R)-1-(4-ETHYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "LKCCGQXFCZFUDX-CYBMUJFWSA-N", "inchi": "InChI=1S/C17H20N2O/c1-3-14-9-11-16(12-10-14)19-17(20)18-13(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H2,18,19,20)/t13-/m1/s1", "smiles": "CCc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1"}, {"compound_id": 3220002, "pref_name": "9-[2-HYDROXY-3-[(2-HYDROXYETHYL)THIO]PROPOXY]-7,11-DIOXA-3,15-DITHIAHEPTADECANE-1,5,13,17-TETROL", "inchikey": "IARJOBRQDRUJBE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H38O9S3/c19-1-4-28-12-15(22)7-25-10-18(27-9-17(24)14-30-6-3-21)11-26-8-16(23)13-29-5-2-20/h15-24H,1-14H2", "smiles": "OCCSCC(O)COCC(OCC(O)CSCCO)COCC(O)CSCCO"}, {"compound_id": 2322112, "pref_name": "ABT-107", "inchikey": "LUKNJAQKVPBDSC-SFHVURJKSA-N", "inchi": "InChI=1S/C19H20N4O/c1-2-16-15(5-8-20-16)11-14(1)17-3-4-19(22-21-17)24-18-12-23-9-6-13(18)7-10-23/h1-5,8,11,13,18,20H,6-7,9-10,12H2/t18-/m0/s1", "smiles": "c1cc2cc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)ccc2[nH]1"}, {"compound_id": 3440567, "pref_name": "15-ACETOXYSCIRPENOL", "inchikey": "ITQQMAVTWVTSLX-DMUYQFPZSA-N", "inchi": "InChI=1S/C18H26O6/c1-10-4-5-17(8-22-11(2)19)14(6-10)24-15-12(20)7-13(21)16(17,3)18(15)9-23-18/h6,12-15,20-21H,4-5,7-9H2,1-3H3/t12-,13-,14-,15-,16-,17-,18-/m1/s1", "smiles": "CC(=O)OC[C@]12CCC(=C[C@H]1O[C@@H]3[C@H](O)C[C@@H](O)[C@@]2(C)[C@@]34CO4)C"}, {"compound_id": 3223974, "pref_name": "TRIDECANOIC ACID", "inchikey": "SZHOJFHSIKHZHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)", "smiles": "CCCCCCCCCCCCC(=O)O"}, {"compound_id": 3261055, "pref_name": "3-((PHENYLAMINO)CARBONYL)-2-NAPHTHYL CHLOROACETATE", "inchikey": "MOKMMRCHXBKBKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClNO3/c20-12-18(22)24-17-11-14-7-5-4-6-13(14)10-16(17)19(23)21-15-8-2-1-3-9-15/h1-11H,12H2,(H,21,23)", "smiles": "ClCC(=O)Oc1c(cc2ccccc2c1)C(=O)Nc1ccccc1"}, {"compound_id": 3213520, "pref_name": "3-OXO-N-2-PYRIDYLBUTYRAMIDE", "inchikey": "JSYFBSLKZLDZOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O2/c1-7(12)6-9(13)11-8-4-2-3-5-10-8/h2-5H,6H2,1H3,(H,10,11,13)", "smiles": "CC(=O)CC(=O)Nc1ncccc1"}, {"compound_id": 3440695, "pref_name": "5-(4-BROMO-5-(3-(TRIFLUOROMETHYL)PHENYL)THIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "SEUKVQCCSDXXKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11BrClF4N3S/c1-29-19(27-18(28-29)16-13(22)6-3-7-14(16)23)15-9-12(21)17(30-15)10-4-2-5-11(8-10)20(24,25)26/h2-9H,1H3", "smiles": "Cn1nc(nc1c2cc(Br)c(s2)c3cccc(c3)C(F)(F)F)c4c(F)cccc4Cl"}, {"compound_id": 3243109, "pref_name": "TP_8345", "inchikey": "HXOLUKXJADVCQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2/c1-10-7-8-13(11(2)9-10)12(3)14-5-4-6-15(17)16(14)18/h4-9,12,17-18H,1-3H3", "smiles": "CC(c1ccc(C)cc1C)c1cccc(O)c1O"}, {"compound_id": 3212484, "pref_name": "DIAZOLIDINYL UREA", "inchikey": "SOROIESOUPGGFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)", "smiles": "OCNC(=O)N(CO)C1N(CO)C(=O)N(CO)C1=O"}, {"compound_id": 3249619, "pref_name": "4-AMINO-4'-NITRODIPHENYL ETHER", "inchikey": "ASAOLTVUTGZJST-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2", "smiles": "[Cl-].[NH3+]c1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3195754, "pref_name": "TETRAHYDRO-2-METHOXY-2H-PYRAN", "inchikey": "XTDKZSUYCXHXJM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-7-6-4-2-3-5-8-6/h6H,2-5H2,1H3", "smiles": "O(C)C1OCCCC1"}, {"compound_id": 3201970, "pref_name": "FAWCETTIMINE", "inchikey": "ZLMYGBDFISIGLH-WALBABNVSA-N", "inchi": "InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-15(12,13)16(17,19)10-11/h11-13,19H,2-10H2,1H3/t11-,12+,13-,15+,16+/m1/s1", "smiles": "C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@]23[C@@]4(O)C1"}, {"compound_id": 2318801, "pref_name": "GSK-369796", "inchikey": "ZVMMVSSEAMUNGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24)", "smiles": "CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O"}, {"compound_id": 2322460, "pref_name": "AMONAFIDE", "inchikey": "UPALIKSFLSVKIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O"}, {"compound_id": 3236885, "pref_name": "(1R,3S,4S)-2-(TERT-BUTOXYCARBONYL)-2-AZABICYCLO[2.2.1]HEPTANE-3-CARBOXYLIC ACID", "inchikey": "IFAMSTPTNRJBRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)", "smiles": "CC(C)(C)OC(=O)N1C2CCC(C2)C1C(O)=O"}, {"compound_id": 3194402, "pref_name": "1-PROPANAMINE, 3-(PENTADECYLOXY)-", "inchikey": "FELNCSXBNJPZGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19/h2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCOCCCN"}, {"compound_id": 3205873, "pref_name": "1-BROMO-1-CHLORO-2,2-DIFLUOROETHYLENE", "inchikey": "NBYWEYFBDHRDOS-UHFFFAOYSA-N", "inchi": "InChI=1/C2BrClF2/c3-1(4)2(5)6", "smiles": "FC(F)=C(Cl)Br"}, {"compound_id": 3231594, "pref_name": "[D-ASP3]MC-EE", "inchikey": "RRMMYXRMUVPVRF-NSKJAONYSA-N", "inchi": "InChI=1S/C46H63N7O16/c1-24(21-25(2)35(69-7)22-29-11-9-8-10-12-29)13-14-30-26(3)40(60)51-33(45(65)66)15-18-37(55)53(6)28(5)42(62)47-27(4)41(61)50-32(17-20-39(58)59)44(64)52-34(46(67)68)23-36(54)48-31(43(63)49-30)16-19-38(56)57/h8-14,21,25-27,30-35H,5,15-20,22-23H2,1-4,6-7H3,(H,47,62)(H,48,54)(H,49,63)(H,50,61)(H,51,60)(H,52,64)(H,56,57)(H,58,59)(H,65,66)(H,67,68)/b14-13+,24-21+/t25-,26-,27+,30-,31-,32-,33+,34+,35-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3445586, "pref_name": "3-(4-ETHOXYBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "ICSRBRCFIUMVGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N3O2S/c1-2-28-18-13-8-14-19-20(18)25-23(29-19)26-21(15-9-4-3-5-10-15)24-17-12-7-6-11-16(17)22(26)27/h3-14H,2H2,1H3", "smiles": "CCOc1cccc2sc(nc12)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3212890, "pref_name": "2-ETHOXYETHYL BROMOACETATE", "inchikey": "PDBWYOYFNRASDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11BrO3/c1-2-9-3-4-10-6(8)5-7/h2-5H2,1H3", "smiles": "CCOCCOC(=O)CBr"}, {"compound_id": 3237445, "pref_name": "4,4'-METHYLENEBIS(2-ALLYLPHENOL)", "inchikey": "USBRHIZNALIOEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20O2/c1-3-5-16-12-14(7-9-18(16)20)11-15-8-10-19(21)17(13-15)6-4-2/h3-4,7-10,12-13,20-21H,1-2,5-6,11H2", "smiles": "Oc1ccc(Cc2ccc(O)c(CC=C)c2)cc1CC=C"}, {"compound_id": 3248810, "pref_name": "TERT-BUTYL 4-((4'-CHLORO-5,5-DIMETHYL-3,4,5,6-TETRAHYDRO-[1,1'-BIPHENYL]-2-YL)METHYL)PIPERAZINE-1-CARBOXYLATE", "inchikey": "ZGQXNVGCEUEJOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35ClN2O2/c1-23(2,3)29-22(28)27-14-12-26(13-15-27)17-19-10-11-24(4,5)16-21(19)18-6-8-20(25)9-7-18/h6-9H,10-17H2,1-5H3", "smiles": "CC(C)(C)OC(=O)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1"}, {"compound_id": 3429785, "pref_name": "11-KETO BOSWELLIC ACID", "inchikey": "YIMHGPSYDOGBPI-YZCVQEKWSA-N", "inchi": "InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1", "smiles": "C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)([C@@H]5CC[C@@]34C)C(=O)O)[C@@H]2[C@H]1C"}, {"compound_id": 3213543, "pref_name": "N-[5-[BIS(2-METHOXYETHYL)AMINO]-2-[(2-BROMO-4,6-DINITROPHENYL)AZO]PHENYL]ACETAMIDE", "inchikey": "AIUORLVAJOVZSU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23BrN6O7/c1-13(28)22-18-11-14(25(6-8-33-2)7-9-34-3)4-5-17(18)23-24-20-16(21)10-15(26(29)30)12-19(20)27(31)32/h4-5,10-12H,6-9H2,1-3H3,(H,22,28)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CCOC)CCOC)C"}, {"compound_id": 3459245, "pref_name": "4-(2-BENZYLIDENEHYDRAZINYL)-7-(4-METHOXYPHENYL)-5,6-DIPHENYL-7,7A-DIHYDRO-4AH-PYRROLO[2,3-D]PYRIMIDINE", "inchikey": "YQXHMVNOOJLPFA-XICOUIIWSA-N", "inchi": "InChI=1S/C32H27N5O/c1-38-27-19-17-26(18-20-27)37-30(25-15-9-4-10-16-25)28(24-13-7-3-8-14-24)29-31(33-22-34-32(29)37)36-35-21-23-11-5-2-6-12-23/h2-22,29,32H,1H3,(H,33,34,36)/b35-21+", "smiles": "COc1ccc(cc1)N2C3N=CN=C(N\\N=C\\c4ccccc4)C3C(=C2c5ccccc5)c6ccccc6"}, {"compound_id": 3193935, "pref_name": "6,7-DICHLOROANTHRACENE-1,4,9,10-TETROL", "inchikey": "JKHMZJNNKYIWNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2O4/c15-7-3-5-6(4-8(7)16)14(20)12-10(18)2-1-9(17)11(12)13(5)19/h1-4,17-20H", "smiles": "Oc1c2c(O)c3cc(Cl)c(Cl)cc3c(O)c2c(O)cc1"}, {"compound_id": 3245465, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, 4-HYDROXY-", "inchikey": "MWRVRCAFWBBXTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)", "smiles": "OC(=O)c1ccc(O)cc1C(=O)O"}, {"compound_id": 3195960, "pref_name": "4-[(4-ETHYLPHENYL)AZO]-3-HYDROXY-N-(4-METHOXYPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "GDCAUDDVEGSUMC-UHFFFAOYSA-N", "inchi": "InChI=1/C26H23N3O3/c1-3-17-8-10-20(11-9-17)28-29-24-22-7-5-4-6-18(22)16-23(25(24)30)26(31)27-19-12-14-21(32-2)15-13-19/h4-16,30H,3H2,1-2H3,(H,27,31)", "smiles": "O=C(NC1=CC=C(OC)C=C1)C2=CC=3C=CC=CC3C(N=NC4=CC=C(C=C4)CC)=C2O"}, {"compound_id": 3249790, "pref_name": "2-[[4-[ETHYL(2-HYDROXYISOPROPYL)AMINO]PHENYL]AZO]-6-METHOXY-3-METHYLBENZOTHIAZOLIUM CHLORIDE", "inchikey": "WFPORKCLVFFAMS-UHFFFAOYSA-M", "inchi": "InChI=1/C20H25N4O2S.ClH/c1-5-24(14(2)13-25)16-8-6-15(7-9-16)21-22-20-23(3)18-11-10-17(26-4)12-19(18)27-20;/h6-12,14,25H,5,13H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CC(CO)N(CC)c1ccc(cc1)N=Nc3sc2cc(ccc2[n+]3C)OC"}, {"compound_id": 3220252, "pref_name": "5-ETHYL-4-METHYLTHIAZOL-2(3H)-ONE", "inchikey": "SLOWPSHRECMDQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NOS/c1-3-5-4(2)7-6(8)9-5/h3H2,1-2H3,(H,7,8)", "smiles": "CCc1c(C)[nH]c(=O)s1"}, {"compound_id": 3229615, "pref_name": "2,5-FURANDIONE", "inchikey": "FPYJFEHAWHCUMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H", "smiles": "O=C1OC(=O)C=C1"}, {"compound_id": 3459876, "pref_name": "5-(4-BROMOPHENYL)-2-(4-CHLOROBENZYLIDENE)-7-METHYL-3-OXO-2,3-DIHYDRO-5HTHIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLICACID(4-FLUOROPHENYL)AMIDE", "inchikey": "RHGBFZIEJCYQEZ-HYARGMPZSA-N", "inchi": "InChI=1S/C27H18BrClFN3O2S/c1-15-23(25(34)32-21-12-10-20(30)11-13-21)24(17-4-6-18(28)7-5-17)33-26(35)22(36-27(33)31-15)14-16-2-8-19(29)9-3-16/h2-14,24H,1H3,(H,32,34)/b22-14+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccc(Cl)cc3)\\C2=O)c4ccc(Br)cc4)C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3430589, "pref_name": "(E)-3-(4-(DIMETHYLAMINO)BENZYLIDENE)CHROMAN-4-ONE ", "inchikey": "LNRGWJPLWJSMSG-SDNWHVSQSA-N", "inchi": "InChI=1S/C18H17NO2/c1-19(2)15-9-7-13(8-10-15)11-14-12-21-17-6-4-3-5-16(17)18(14)20/h3-11H,12H2,1-2H3/b14-11+", "smiles": "CN(C)c1ccc(\\C=C\\2/COc3ccccc3C2=O)cc1"}, {"compound_id": 3203297, "pref_name": "5-AMINO-2-(P-TOLUIDINO)BENZENESULPHONIC ACID", "inchikey": "SFRJKPJFXZQVIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3S/c1-9-2-5-11(6-3-9)15-12-7-4-10(14)8-13(12)19(16,17)18/h2-8,15H,14H2,1H3,(H,16,17,18)", "smiles": "Cc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1"}, {"compound_id": 3211288, "pref_name": "TETRACHLOROPYRIMIDO(5,4-D)PYRIMIDINE", "inchikey": "QNKFHUMDHRWWES-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Cl4N4/c7-3-1-2(12-6(10)13-3)4(8)14-5(9)11-1", "smiles": "Clc1nc2c(nc(Cl)nc2Cl)c(Cl)n1"}, {"compound_id": 3261919, "pref_name": "SPIRENDOLOL", "inchikey": "YLBMSIZZTJEEIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31NO3/c1-20(2,3)22-13-15(23)14-25-18-9-7-8-16-17(18)12-21(19(16)24)10-5-4-6-11-21/h7-9,15,22-23H,4-6,10-14H2,1-3H3", "smiles": "CC(C)(C)NCC(O)COc1cccc2C(=O)C3(CCCCC3)Cc12"}, {"compound_id": 3247762, "pref_name": "2,4-DIHYDROXY-3-METHOXYBENZOIC ACID", "inchikey": "UWZZZMBHPRRQAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O5/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3,9-10H,1H3,(H,11,12)", "smiles": "COc1c(O)ccc(C(=O)O)c1O"}, {"compound_id": 3246088, "pref_name": "BENZOYL CHLORIDE, 3-BROMO-", "inchikey": "PBOOZQFGWNZNQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrClO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H", "smiles": "ClC(=O)c1cccc(Br)c1"}, {"compound_id": 3240890, "pref_name": "2-ETHYLBUTYRIC ACID", "inchikey": "OXQGTIUCKGYOAA-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1", "smiles": "CCC(CC)C([O-])=O"}, {"compound_id": 3203867, "pref_name": "N,N'-(9,10-DIHYDRO-2-METHOXY-9,10-DIOXOANTHRACENE-1,4-DIYL)BIS(BENZAMIDE)", "inchikey": "BRCRLXMIRKSHJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H20N2O5/c1-36-22-16-21(30-28(34)17-10-4-2-5-11-17)23-24(25(22)31-29(35)18-12-6-3-7-13-18)27(33)20-15-9-8-14-19(20)26(23)32/h2-16H,1H3,(H,30,34)(H,31,35)", "smiles": "COc1c(NC(=O)c2ccccc2)c2c(c(NC(=O)c3ccccc3)c1)C(=O)c1ccccc1C2=O"}, {"compound_id": 2320616, "pref_name": "AMISELIMOD", "inchikey": "JVCPIJKPAKAIIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3", "smiles": "CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F"}, {"compound_id": 3460468, "pref_name": "ETHYL 2-(6-(1H-TETRAZOL-5-YLAMINO)-9H-PURIN-9-YL)ACETATE", "inchikey": "GHDPLUBQOJSHAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N9O2/c1-2-21-6(20)3-19-5-13-7-8(11-4-12-9(7)19)14-10-15-17-18-16-10/h4-5H,2-3H2,1H3,(H2,11,12,14,15,16,17,18)", "smiles": "CCOC(=O)Cn1cnc2c(Nc3nnn[nH]3)ncnc12"}, {"compound_id": 3447111, "pref_name": "1-CHLORO-N,N,N-TRIMETHYLMETHANAMINIUM 2-(4-CHLORO-2-METHYLPHENOXY)ACETATE", "inchikey": "GYGWIBOQMMANDF-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H9ClO3.C4H11ClN/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;1-6(2,3)4-5/h2-4H,5H2,1H3,(H,11,12);4H2,1-3H3/q;+1/p-1", "smiles": "Cc1cc(Cl)ccc1OCC(=O)[O-].C[N+](C)(C)CCl"}, {"compound_id": 3213171, "pref_name": "6-METHYL-N-(6-METHYL-2-PYRIDYL)PYRIDIN-2-AMINE", "inchikey": "TXCRGQRREQQMIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3/c1-9-5-3-7-11(13-9)15-12-8-4-6-10(2)14-12/h3-8H,1-2H3,(H,13,14,15)", "smiles": "Cc1cccc(Nc2nc(C)ccc2)n1"}, {"compound_id": 3208061, "pref_name": "MEDAZOMIDE", "inchikey": "LXFKHPXXAPOYCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O2/c1-9-5(10)3-2-4(8-9)6(7)11/h2-3H2,1H3,(H2,7,11)", "smiles": "CN1N=C(CCC1=O)C(N)=O"}, {"compound_id": 3443790, "pref_name": "N-(2-PYRIDYL)-2-[6-(2-CHLOROBENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "CPNMEQJPSQJXPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14ClN3O3S/c22-15-6-2-1-5-14(15)20(27)13-8-9-16-17(11-13)29-21(28)25(16)12-19(26)24-18-7-3-4-10-23-18/h1-11H,12H2,(H,23,24,26)", "smiles": "Clc1ccccc1C(=O)c2ccc3N(CC(=O)Nc4ccccn4)C(=O)Sc3c2"}, {"compound_id": 3195874, "pref_name": "4,8-DIHYDROXY-5,5,7,9,13-PENTAMETHYL-16-[1-(2-METHYL-1,3-THIAZOL-4-YL)PROP-1-EN-2-YL]-1-OXACYCLOHEXADEC-13-ENE-2,6-DIONE", "inchikey": "XOZIUKBZLSUILX-HBRHZCBVSA-N", "inchi": "InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11?,18-13+/t17-,19+,22-,23-,25-/m0/s1", "smiles": "CC1=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1"}, {"compound_id": 3246188, "pref_name": "POLY(OXY-1,4-BUTANEDIYL), ?-(4-AMINOBUTYL)-?-(4-AMINOBUTOXY)-", "inchikey": "ZJGRZPCOLBDFIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28N2O2/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14/h1-14H2", "smiles": "NCCCCOCCCCOCCCCN"}, {"compound_id": 3260654, "pref_name": "[1-METHYL-3-(4-METHYLPHENYL)TRIAZEN-2-YL]ACETIC ACID", "inchikey": "KOTDNLISXGEHNY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13N3O2/c1-8-3-5-9(6-4-8)11-12-13(2)7-10(14)15/h3-6H,7H2,1-2H3,(H,14,15)", "smiles": "O=C(O)CN(N=NC1=CC=C(C=C1)C)C"}, {"compound_id": 3200975, "pref_name": "1-HEXACOSENE", "inchikey": "OMXANELYEWRDAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-26H2,2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC=C"}, {"compound_id": 3235480, "pref_name": "9,10-DIMETHOXY-5,11-DIHYDRO-6H-[1,3]DIOXOLO[4,5-G]ISOQUINOLINO[3,2-A]ISOQUINOLINE", "inchikey": "DKGPOWNLRZPTGC-UHFFFAOYSA-N", "smiles": "COC1=C(OC)C2=CN(CCC3=CC4=C(OCO4)C=C53)C5=CC2=CC1"}, {"compound_id": 3458293, "pref_name": "1-(2-FLUORO-4-METHOXYPHENYL)-3-(2,3,4-TRIMETHOXYPHENYL)PROP-2-ENE-1-ONE", "inchikey": "BWKQHQDDOLWOOD-WEVVVXLNSA-N", "inchi": "InChI=1S/C19H19FO5/c1-22-13-7-8-14(15(20)11-13)16(21)9-5-12-6-10-17(23-2)19(25-4)18(12)24-3/h5-11H,1-4H3/b9-5+", "smiles": "COc1ccc(C(=O)\\C=C\\c2ccc(OC)c(OC)c2OC)c(F)c1"}, {"compound_id": 3449817, "pref_name": "(-)-(S)-1-(2,3-DIFLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "VLCBEVUICRUNMS-JTQLQIEISA-N", "inchi": "InChI=1S/C15H14F2N2O/c1-10(11-6-3-2-4-7-11)18-15(20)19-13-9-5-8-12(16)14(13)17/h2-10H,1H3,(H2,18,19,20)/t10-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cccc(F)c1F)c2ccccc2"}, {"compound_id": 3432545, "pref_name": "N4,N5-DIALLYL-3-(PHENYLTHIOMETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "XAWRPXSZZGSBER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3S/c1-3-10-19-17(22)15-14(12-25-13-8-6-5-7-9-13)21-24-16(15)18(23)20-11-4-2/h3-9H,1-2,10-12H2,(H,19,22)(H,20,23)", "smiles": "C=CCNC(=O)c1onc(CSc2ccccc2)c1C(=O)NCC=C"}, {"compound_id": 3428727, "pref_name": "(S)-2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PYRIDIN-4-YL-THIAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID ", "inchikey": "NVBXTHUTCDVFTA-PMERELPUSA-N", "inchi": "InChI=1S/C33H29N3O4S/c1-22-28(36-32(41-22)25-15-18-34-19-16-25)17-20-40-26-13-11-23(12-14-26)21-30(33(38)39)35-29-10-6-5-9-27(29)31(37)24-7-3-2-4-8-24/h2-16,18-19,30,35H,17,20-21H2,1H3,(H,38,39)/t30-/m0/s1", "smiles": "Cc1sc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(=O)O)cc2)c5ccncc5"}, {"compound_id": 3231379, "pref_name": "1H-INDOLE, 2,3-DIHYDRO-2-[[(4-METHOXYPHENYL)AZO]METHYLENE]-1,3,3-TRIMETHYL-", "inchikey": "UDYOHMGOZUXHFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O/c1-19(2)16-7-5-6-8-17(16)22(3)18(19)13-20-21-14-9-11-15(23-4)12-10-14/h5-13H,1-4H3/b18-13+,21-20+", "smiles": "COc1ccc(cc1)N=N/C=C1/N(C)c2c(cccc2)C1(C)C"}, {"compound_id": 3217808, "pref_name": "2,2'4,4'-TETRABROMODIPHENYL ETHER (BDE 47)", "inchikey": "XYBSIYMGXVUVGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H", "smiles": "Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1"}, {"compound_id": 3211376, "pref_name": "TETRANITROANILINE", "inchikey": "ZEATZKQJRUMESH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3N5O8/c7-2-1-3(8(12)13)5(10(16)17)6(11(18)19)4(2)9(14)15/h1H,7H2", "smiles": "O=[N+]([O-])C1=CC(N)=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3449057, "pref_name": "(DIMETHOXYPHOSPHORYL)(PHENYL)METHYL 2-(4-NITROPHENOXY)ACETATE", "inchikey": "IARSBNOEPRXNFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18NO8P/c1-23-27(22,24-2)17(13-6-4-3-5-7-13)26-16(19)12-25-15-10-8-14(9-11-15)18(20)21/h3-11,17H,12H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(cc1)[N+](=O)[O-])c2ccccc2"}, {"compound_id": 3219940, "pref_name": "(3AR,4S,6R,7R,7AS)-3-METHYL-5-METHYLIDENE-3A,4,5,6,7,7A-HEXAHYDRO-1H-4,7-METHANOINDEN-6-YL ACETATE", "inchikey": "WVQDRUDZFCGZPH-KSTCHIGDSA-N", "inchi": "InChI=1S/C14H18O2/c1-7-4-5-10-12-6-11(13(7)10)8(2)14(12)16-9(3)15/h4,10-14H,2,5-6H2,1,3H3/t10-,11-,12-,13+,14+/m1/s1", "smiles": "CC(=O)OC1C2CC(C3C2CC=C3C)C1=C"}, {"compound_id": 3230402, "pref_name": "MUSSAENOSIDIC ACID", "inchikey": "VLCHQFXSBHIBRV-NJPMDSMTSA-N", "smiles": "C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O"}, {"compound_id": 3196941, "pref_name": "2-NAPHTHOYL CHLORIDE", "inchikey": "XNLBCXGRQWUJLU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H7ClO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H", "smiles": "O=C(Cl)C=1C=CC=2C=CC=CC2C1"}, {"compound_id": 2324334, "pref_name": "BERBERINE CHLORIDE", "inchikey": "VKJGBAJNNALVAV-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1", "smiles": "COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]"}, {"compound_id": 3213274, "pref_name": "ZEBULARINE", "inchikey": "RPQZTTQVRYEKCR-WCTZXXKLSA-N", "inchi": "InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1", "smiles": "c1cnc(=O)n(c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O"}, {"compound_id": 3216336, "pref_name": "TIPLIMOTIDE", "inchikey": "NITUEMISTORFON-OOMTWUQISA-N", "inchi": "InChI=1S/C87H142N24O21/c1-15-47(10)67(82(127)105-66(46(8)9)81(126)108-69(51(14)113)84(129)110-35-23-29-60(110)77(122)97-54(28-21-33-94-87(91)92)72(117)107-68(50(13)112)85(130)111-36-24-31-62(111)86(131)132)106-76(121)59(40-63(90)114)99-71(116)49(12)96-73(118)57(38-52-25-17-16-18-26-52)101-74(119)56(37-43(2)3)100-75(120)58(39-53-41-93-42-95-53)102-79(124)64(44(4)5)104-80(125)65(45(6)7)103-78(123)61-30-22-34-109(61)83(128)55(27-19-20-32-88)98-70(115)48(11)89/h16-18,25-26,41-51,54-62,64-69,112-113H,15,19-24,27-40,88-89H2,1-14H3,(H2,90,114)(H,93,95)(H,96,118)(H,97,122)(H,98,115)(H,99,116)(H,100,120)(H,101,119)(H,102,124)(H,103,123)(H,104,125)(H,105,127)(H,106,121)(H,107,117)(H,108,126)(H,131,132)(H4,91,92,94)/t47?,48-,49+,50?,51?,54+,55+,56+,57+,58+,59+,60+,61+,62+,64+,65+,66+,67+,68+,69+/m1/s1", "smiles": "CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H](C)N)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N5CCC[C@H]5C(O)=O"}, {"compound_id": 3442677, "pref_name": "5,6-DIMETHOXY-2-[1-THIOXO(3-TOLUIDINO)METHYL-4-PIPERIDYL-METHYL]-1-INDANONE", "inchikey": "BZVPCOWQGMCOFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N2O3S/c1-16-5-4-6-20(11-16)26-25(31)27-9-7-17(8-10-27)12-19-13-18-14-22(29-2)23(30-3)15-21(18)24(19)28/h4-6,11,14-15,17,19H,7-10,12-13H2,1-3H3,(H,26,31)", "smiles": "COc1cc2CC(CC3CCN(CC3)C(=S)Nc4cccc(C)c4)C(=O)c2cc1OC"}, {"compound_id": 3257899, "pref_name": "NAFAGREL", "inchikey": "VJJHOPPXRPHVCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O2/c18-15(19)14-4-3-12-7-11(1-2-13(12)8-14)9-17-6-5-16-10-17/h3-6,8,10-11H,1-2,7,9H2,(H,18,19)", "smiles": "[H+].[Cl-].OC(=O)c1ccc2CC(CCc2c1)Cn3ccnc3"}, {"compound_id": 3459857, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N,N-DIISOPROPYL-4A,6A-DIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "KFZWDYQMBIYWFQ-QKONGSNMSA-N", "inchi": "InChI=1S/C25H42N2O2/c1-15(2)27(16(3)4)23(29)20-9-8-18-17-7-10-21-25(6,14-12-22(28)26-21)19(17)11-13-24(18,20)5/h15-21H,7-14H2,1-6H3,(H,26,28)/t17-,18-,19-,20+,21+,24-,25+/m0/s1", "smiles": "CC(C)N(C(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3436884, "pref_name": "5-METHYL-5A,6,7,8,9,10-HEXAHYDROAZEPINO[2,1-B]QUINAZOLINE-12(5H)-ONE", "inchikey": "SYOHGTXKZYCMQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O/c1-15-12-8-5-4-7-11(12)14(17)16-10-6-2-3-9-13(15)16/h4-5,7-8,13H,2-3,6,9-10H2,1H3", "smiles": "CN1C2CCCCCN2C(=O)c3ccccc13"}, {"compound_id": 3447286, "pref_name": "N-(4-CHLOROPHENYL)-4-(ETHYLTHIO)-5-METHYL-3-OXO-N-PROPYLISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "SUFXBVILLSOLJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2O3S/c1-4-10-18(13-8-6-12(17)7-9-13)16(21)19-15(20)14(23-5-2)11(3)22-19/h6-9H,4-5,10H2,1-3H3", "smiles": "CCCN(C(=O)N1OC(=C(SCC)C1=O)C)c2ccc(Cl)cc2"}, {"compound_id": 3222828, "pref_name": "PRENOXDIAZINE", "inchikey": "PXZDWASDNFWKSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2", "smiles": "C(Cc1nc(CC(c2ccccc2)c2ccccc2)no1)N1CCCCC1"}, {"compound_id": 3200804, "pref_name": "TRAMADOL MET 1 -234", "inchikey": "PSDVPXKQPXSJTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O3/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9-10,12,16H,2-3,5,8H2,1H3", "smiles": "C1(C(C=O)CCCC1)(O)c2cc(OC)ccc2"}, {"compound_id": 3193564, "pref_name": "1,4-PENTADIENE, 2-METHYL-", "inchikey": "DRWYRROCDFQZQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10/c1-4-5-6(2)3/h4H,1-2,5H2,3H3", "smiles": "CC(=C)CC=C"}, {"compound_id": 3442234, "pref_name": "6-METHYL-N-O-TOLYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "MUGWJVJGGCVWCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3/c1-12-6-3-4-9-17(12)23-18-16(10-13(2)24-25-18)14-7-5-8-15(11-14)19(20,21)22/h3-11H,1-2H3,(H,23,25)", "smiles": "Cc1cc(c(Nc2ccccc2C)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3446118, "pref_name": "4-BENZOYL-1-(4-CYANO-PHENYL)-5-PHENYL-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "GXZUTJYFMCYXGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14N4O/c25-15-17-11-13-20(14-12-17)28-23(18-7-3-1-4-8-18)22(21(16-26)27-28)24(29)19-9-5-2-6-10-19/h1-14H", "smiles": "O=C(c1ccccc1)c2c(nn(c3ccc(cc3)C#N)c2c4ccccc4)C#N"}, {"compound_id": 3224188, "pref_name": "FENTONIUM BROMIDE", "inchikey": "MPLNGQBULSHWQW-QVAORWODSA-M", "inchi": "InChI=1/C31H34NO4.BrH/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24;/h2-15,26-29,33H,16-21H2,1H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(OC1CC2CCC(C1)[N+]2(C)CC(=O)C=3C=CC(=CC3)C=4C=CC=CC4)C(C=5C=CC=CC5)CO"}, {"compound_id": 3226872, "pref_name": "2,2'-DITHIOBIS(4-TERT-BUTYLPHENOL)", "inchikey": "RCJCYNBHXJMNSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O2S2/c1-19(2,3)13-7-9-15(21)17(11-13)23-24-18-12-14(20(4,5)6)8-10-16(18)22/h7-12,21-22H,1-6H3", "smiles": "CC(C)(C)c1cc(SSc2c(O)ccc(c2)C(C)(C)C)c(O)cc1"}, {"compound_id": 3201638, "pref_name": "TRICHLORO(TETRADECYL)SILANE", "inchikey": "LPMVYGAHBSNGHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17/h2-14H2,1H3", "smiles": "CCCCCCCCCCCCCC[Si](Cl)(Cl)Cl"}, {"compound_id": 3254319, "pref_name": "CUMENE", "inchikey": "RWGFKTVRMDUZSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3", "smiles": "CC(C)c1ccccc1"}, {"compound_id": 3240653, "pref_name": "5-CHLORO-3-METHOXY-1H-PYRIDIN-2-ONE", "inchikey": "YERTYULGRITLAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6ClNO2/c1-10-5-2-4(7)3-8-6(5)9/h2-3H,1H3,(H,8,9)", 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"InChI=1/C24H26/c1-18-14-15-19(2)23(16-18)24(22-12-8-5-9-13-22)17-20(3)21-10-6-4-7-11-21/h4-16,20,24H,17H2,1-3H3", "smiles": "C=1C=CC(=CC1)C(C2=CC(=CC=C2C)C)CC(C=3C=CC=CC3)C"}, {"compound_id": 3260436, "pref_name": "(2,2-DIMETHOXYETHOXY)CYCLOHEXANE", "inchikey": "CNBQYSJVWUILKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O3/c1-11-10(12-2)8-13-9-6-4-3-5-7-9/h9-10H,3-8H2,1-2H3", "smiles": "COC(COC1CCCCC1)OC"}, {"compound_id": 3451875, "pref_name": "3,3'-(4,4'-METHYLENEBIS(3-CHLORO-2,6-DIETHYL-4,1-PHENYLENE))BIS(AZAN-1-YL-1-YLIDENE)BIS(1,5-DIETHYLINDOLIN-2-ONE)", "inchikey": "IFELZMOWNHMHCP-KNJPPFQYSA-N", "inchi": "InChI=1S/C45H50Cl2N4O2/c1-9-26-17-19-36-34(21-26)42(44(52)50(36)15-7)48-40-28(11-3)23-30(38(46)32(40)13-5)25-31-24-29(12-4)41(33(14-6)39(31)47)49-43-35-22-27(10-2)18-20-37(35)51(16-8)45(43)53/h17-24H,9-16,25H2,1-8H3/b48-42-,49-43-", "smiles": "CCN1C(=O)\\C(=N/c2c(CC)cc(Cc3cc(CC)c(\\N=C\\4/C(=O)N(CC)c5ccc(CC)cc45)c(CC)c3Cl)c(Cl)c2CC)\\c6cc(CC)ccc16"}, {"compound_id": 3221465, "pref_name": "LORECLEZOLE", "inchikey": "XGLHZTBDUXXHOM-WMZJFQQLSA-N", "inchi": "InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H/b10-4-", "smiles": "C1=CC(=C(C=C1Cl)Cl)/C(=C/N2C=NC=N2)/Cl"}, {"compound_id": 3247371, "pref_name": "CARVASEPT", "inchikey": "AFFXNOIULZQAML-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClO/c1-6(2)8-5-10(12)7(3)4-9(8)11/h4-6,12H,1-3H3", "smiles": "CC(C)c1cc(O)c(C)cc1Cl"}, {"compound_id": 3196310, "pref_name": "M-IODOTOLUENE", "inchikey": "VLCPISYURGTGLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3", "smiles": "Cc1cccc(I)c1"}, {"compound_id": 3239347, "pref_name": "1,4-BENZENEDIOL, 2-BROMO-", "inchikey": "REFDOIWRJDGBHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H", "smiles": "Oc1cc(Br)c(O)cc1"}, {"compound_id": 2324276, "pref_name": "TELACEBEC", "inchikey": "OJICYBSWSZGRFB-UHFFFAOYSA-N", "inchi": 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"(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-6-(BUTAN-2-YL)-24'-HYDROXY-21'-(METHOXYIMINO)-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 4-METHOXYBENZOATE", "inchikey": "LBCQGAUASOJFOP-XVUUATCJSA-N", "inchi": "InChI=1S/C50H69NO13/c1-11-28(2)44-31(5)21-22-49(64-44)26-38-24-37(63-49)18-15-30(4)43(61-41-25-40(56-9)45(33(7)59-41)62-47(52)34-16-19-36(55-8)20-17-34)29(3)13-12-14-35-27-58-46-42(51-57-10)32(6)23-39(48(53)60-38)50(35,46)54/h12-17,19-20,23,28-29,31,33,37-41,43-46,54H,11,18,21-22,24-27H2,1-10H3/b13-12+,30-15+,35-14+,51-42+/t28?,29-,31-,33-,37+,38-,39-,40-,41-,43-,44+,45-,46+,49+,50+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)c5ccc(OC)cc5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7\\C(=N\\OC)\\C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3218814, 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"InChI=1/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)", "smiles": "O=C1NC2(OC1C)CCCCC2OC=3C=CC=C(Cl)C3"}, {"compound_id": 2318833, "pref_name": "BENZHYDROCODONE", "inchikey": "VPMRSLWWUXNYRY-NDOYXKHWSA-N", "inchi": "InChI=1S/C25H25NO4/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3/t17-,18-,23+,25+/m1/s1", "smiles": "COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341"}, {"compound_id": 3431220, "pref_name": "5-CHLORO-3-(2-CHLOROPHENYL)-2-(4-(METHYLSULFONYL)PHENYL)-1H-INDOLE", "inchikey": "HMAFTAJBGHSKPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15Cl2NO2S/c1-27(25,26)15-9-6-13(7-10-15)21-20(16-4-2-3-5-18(16)23)17-12-14(22)8-11-19(17)24-21/h2-12,24H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2[nH]c3ccc(Cl)cc3c2c4ccccc4Cl"}, {"compound_id": 3194254, "pref_name": "2-CHLORO-4-METHYLPHENOL", "inchikey": "AQJFATAFTQCRGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3", "smiles": "Cc1ccc(O)c(Cl)c1"}, {"compound_id": 3434315, "pref_name": "(E/Z)-13-(2-(4-CHLOROPHENOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "CJHLOJDZYWIXST-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32ClNO5/c24-19-13-15-21(16-14-19)29-18-23(27)30-25-20-10-7-5-3-1-2-4-6-8-12-22(26)28-17-9-11-20/h13-16H,1-12,17-18H2", "smiles": "Clc1ccc(OCC(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2)cc1"}, {"compound_id": 3213362, "pref_name": "[2-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL](2-HYDROXYETHYL)DIMETHYLAMMONIUM ACETATE", "inchikey": "JEGYQKQNBGMCBX-UHFFFAOYSA-M", "inchi": "InChI=1/C20H27ClN5O3.C2H4O2/c1-4-24(11-12-26(2,3)13-14-27)17-7-5-16(6-8-17)22-23-20-10-9-18(25(28)29)15-19(20)21;1-2(3)4/h5-10,15,27H,4,11-14H2,1-3H3;1H3,(H,3,4)/q+1;/p-1", "smiles": "O=C([O-])C.O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CC[N+](C)(C)CCO)C(Cl)=C1"}, {"compound_id": 3222738, "pref_name": "EXO-2-BROMONORBORNANE", "inchikey": "QXYOAWHKJRWNID-VQVTYTSYSA-N", "inchi": "InChI=1/C7H11Br/c8-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2", "smiles": "BrC1CC2CCC1C2"}, {"compound_id": 3224104, "pref_name": "N-(2,4-DINITROPHENYL)-L-ISOLEUCINE", "inchikey": "PCZSORDQCDENOD-QRIDDKLISA-N", "inchi": "InChI=1/C12H15N3O6/c1-3-7(2)11(12(16)17)13-9-5-4-8(14(18)19)6-10(9)15(20)21/h4-7,11,13H,3H2,1-2H3,(H,16,17)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)CC"}, {"compound_id": 3249928, "pref_name": "METHYLTHIOETHANOL", "inchikey": "WBBPRCNXBQTYLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3", "smiles": "CSCCO"}, {"compound_id": 2128592, "pref_name": "ULIPRISTAL", "inchikey": "HKDLNTKNLJPAIY-WKWWZUSTSA-N", "inchi": "InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C"}, {"compound_id": 2128662, "pref_name": "VIBEGRON", "inchikey": "DJXRIQMCROIRCZ-XOEOCAAJSA-N", "inchi": "InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1", "smiles": "O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21"}, {"compound_id": 3237722, "pref_name": "ACETYLPHOSPHATE", "inchikey": "LIPOUNRJVLNBCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)", "smiles": "CC(=O)OP(=O)(O)O"}, {"compound_id": 3256681, "pref_name": "D-GLUCAL", "inchikey": "YVECGMZCTULTIS-PBXRRBTRSA-N", "inchi": "InChI=1S/C6H10O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,4-9H,3H2/t4-,5-,6+/m1/s1", "smiles": "OC[C@H]1OC=C[C@@H](O)C1O"}, {"compound_id": 2324568, "pref_name": "BAVDEGALUTAMIDE", "inchikey": "CLCTZVRHDOAUGJ-SYVGMNBRSA-N", "inchi": 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"YMQVYKBIPDKDJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H98O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-50-21-23-52-25-27-54-29-31-56-33-35-58-37-39-60-41-43-62-45-47-64-48-46-63-44-42-61-40-38-59-36-34-57-32-30-55-28-26-53-24-22-51-20-18-49/h49H,2-48H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3212533, "pref_name": "5-[(3-METHYLTHIAZOLIDIN-2-YLIDENE)ETHYLIDENE]-4-OXO-2-THIOXOTHIAZOLIDIN-3-ACETIC ACID", "inchikey": "AMSAICQWZZDCEM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O3S3/c1-12-4-5-18-8(12)3-2-7-10(16)13(6-9(14)15)11(17)19-7/h2-3H,4-6H2,1H3,(H,14,15)", "smiles": "O=C(O)CN1C(=O)C(SC1=S)=CC=C2SCCN2C"}, {"compound_id": 3201741, "pref_name": "[1R-(1A,2\u00df,5A)]-6,6-DIMETHYLBICYCLO[3.1.1]HEPTANE-2-METHANOL", "inchikey": "LDWAIHWGMRVEFR-HRDYMLBCSA-N", "inchi": "InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8+,9-/m1/s1", "smiles": "CC1(C)[C@H]2CC[C@H](CO)[C@H]1C2"}, {"compound_id": 3260432, "pref_name": "GLUTAURIN", "inchikey": "WGXUDTHMEITUBO-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1", "smiles": "N[C@@H](CCC(=O)NCC[S](O)(=O)=O)C(O)=O"}, {"compound_id": 3258307, "pref_name": "4-ISOPROPYLBENZALDEHYDE", "inchikey": "WTWBUQJHJGUZCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3", "smiles": "CC(C)c1ccc(C=O)cc1"}, {"compound_id": 3195005, "pref_name": "17-BROMO-9\u00df,11\u00df-EPOXY-21-HYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "PYWORDXOTRDYQA-WMHQAVGRSA-N", "inchi": "InChI=1/C24H29BrO5/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,25)19(28)12-29-14(2)26/h7-8,10,13,17-18,20H,5-6,9,11-12H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(Br)(C(=O)COC(=O)C)C4(C)CC5OC532)C"}, {"compound_id": 3452148, "pref_name": "(S)-2-(2-BENZOYLPHENYL)-2-HYDROXY-3-(4-(2-(5-METHYL-2-PHENYLTHIAZOL-4-YL)ETHOXY)PHENYL)PROPANOIC ACID", "inchikey": "KHTGTWNPDQEAJY-UMSFTDKQSA-N", "inchi": "InChI=1S/C34H29NO5S/c1-23-30(35-32(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-34(39,33(37)38)29-15-9-8-14-28(29)31(36)25-10-4-2-5-11-25/h2-19,39H,20-22H2,1H3,(H,37,38)/t34-/m0/s1", "smiles": "Cc1sc(nc1CCOc2ccc(C[C@@](O)(C(=O)O)c3ccccc3C(=O)c4ccccc4)cc2)c5ccccc5"}, {"compound_id": 3237538, "pref_name": "3,5-DICHLOROPHENYL ISOCYANATE", "inchikey": "XEFUJGURFLOFAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H", "smiles": "Clc1cc(Cl)cc(c1)N=C=O"}, {"compound_id": 3456766, "pref_name": "PYOCYANIN", "inchikey": "YNCMLFHHXWETLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3", "smiles": "CN1C2=CC=CC(=O)C2=Nc3ccccc13"}, {"compound_id": 3444553, "pref_name": "2-[(4-CHLOROBENZYL)THIO]-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE", "inchikey": "GLZYBJDGQSTIRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN3O3S2/c14-9-3-1-8(2-4-9)7-21-13-16-15-12(22-13)10-5-6-11(20-10)17(18)19/h1-6H,7H2", "smiles": "[O-][N+](=O)c1oc(cc1)c2nnc(SCc3ccc(Cl)cc3)s2"}, {"compound_id": 3260805, "pref_name": "1-BOC-3-AZETIDINONE", "inchikey": "VMKIXWAFFVLJCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO3/c1-8(2,3)12-7(11)9-4-6(10)5-9/h4-5H2,1-3H3", "smiles": "CC(C)(C)OC(=O)N1CC(=O)C1"}, {"compound_id": 3209692, "pref_name": "HYDROXYMETHYLSARCOSINE", "inchikey": "GBHSCKFAHCEEAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO3/c1-5(3-6)2-4(7)8/h6H,2-3H2,1H3,(H,7,8)", "smiles": "CN(CO)CC(=O)O"}, {"compound_id": 3234177, "pref_name": "FURFURYL PROPIONATE", "inchikey": "LGBXNZSSTFWRFS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3", "smiles": "O=C(OCC=1OC=CC1)CC"}, {"compound_id": 3261042, "pref_name": "9,10-ETHANOANTHRACENE-9(10H)-CARBALDEHYDE", "inchikey": "BPZMYSHIRKBEKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O/c18-11-17-10-9-12(13-5-1-3-7-15(13)17)14-6-2-4-8-16(14)17/h1-8,11-12H,9-10H2/t12-,17-", "smiles": "O=CC12CCC(c3ccccc13)c1ccccc21"}, {"compound_id": 3260004, "pref_name": "SODIUM A-HYDROXY-3,4-METHYLENEDIOXYTOLUENE-A-SULPHONATE", "inchikey": "ZOCIKXHZLTYYIS-UHFFFAOYSA-M", "inchi": "InChI=1/C8H8O6S.Na/c9-8(15(10,11)12)5-1-2-6-7(3-5)14-4-13-6;/h1-3,8-9H,4H2,(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C(O)C1=CC=C2OCOC2=C1"}, {"compound_id": 3451287, "pref_name": "2-((4-(4,6-BIS(3,5-DIMETHYLPIPERIDIN-1-YL)-1,3,5-TRIAZIN-2-YL)PHENYL)AMINO)-N-(6-IODOBENZO[D]THIAZOL-2-YL)ACETAMIDE", "inchikey": "FSSHLGWQDVBFCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39IN8OS/c1-19-11-20(2)16-40(15-19)30-37-29(38-31(39-30)41-17-21(3)12-22(4)18-41)23-5-8-25(9-6-23)34-14-28(42)36-32-35-26-10-7-24(33)13-27(26)43-32/h5-10,13,19-22,34H,11-12,14-18H2,1-4H3,(H,35,36,42)", "smiles": "CC1CC(C)CN(C1)c2nc(nc(n2)c3ccc(NCC(=O)Nc4nc5ccc(I)cc5s4)cc3)N6CC(C)CC(C)C6"}, {"compound_id": 3194922, "pref_name": "2-ETHOXYBENZYLAMINE", "inchikey": "LAUPTNYHVCVPFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7,10H2,1H3", "smiles": "CCOc1c(CN)cccc1"}, {"compound_id": 3229957, "pref_name": "2-AMINOBENZOPHENONE", "inchikey": "MAOBFOXLCJIFLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9H,14H2", "smiles": "Nc1c(cccc1)C(=O)c1ccccc1"}, {"compound_id": 2125675, "pref_name": "ACADESINE", "inchikey": "RTRQQBHATOEIAF-UUOKFMHZSA-N", "inchi": "InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1", "smiles": "NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N"}, {"compound_id": 3456927, "pref_name": "5-((2-(((1-(4-BROMOPHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)(METHOXY)METHYL)-3-METHYLISOXAZOLE", "inchikey": "JIXRDPZLPDASNQ-CLKIXKSOSA-N", "inchi": "InChI=1S/C21H20BrN3O2/c1-14-12-20(27-25-14)21(26-3)19-7-5-4-6-17(19)13-23-24-15(2)16-8-10-18(22)11-9-16/h4-13,21H,1-3H3/b23-13+,24-15+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3ccc(Br)cc3"}, {"compound_id": 3205927, "pref_name": "OCTAVERINE", "inchikey": "NGIFHAUKQGDVSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO5/c1-6-27-20-12-16(13-21(28-7-2)23(20)29-8-3)22-17-14-19(26-5)18(25-4)11-15(17)9-10-24-22/h9-14H,6-8H2,1-5H3", "smiles": "CCOc1cc(cc(OCC)c1OCC)c1c2cc(OC)c(OC)cc2ccn1"}, {"compound_id": 3195471, "pref_name": "5-(3-HEPTADECYL-4,5-DIHYDRO-5-OXO-1H-PYRAZOL-1-YL)-2-PHENOXYBENZENESULPHONIC ACID", "inchikey": "NUVIBPSQTHIMKV-UHFFFAOYSA-N", "inchi": "InChI=1/C32H46N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-27-25-32(35)34(33-27)28-23-24-30(31(26-28)40(36,37)38)39-29-21-18-16-19-22-29/h16,18-19,21-24,26H,2-15,17,20,25H2,1H3,(H,36,37,38)", "smiles": "O=C1N(N=C(C1)CCCCCCCCCCCCCCCCC)C2=CC=C(OC=3C=CC=CC3)C(=C2)S(=O)(=O)O"}, {"compound_id": 3258709, "pref_name": "11ALPHA-HYDROXY-ESTR-4-ENE-3,17-DIONE", "inchikey": "VDCOSJPGDDQNJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h8,12-15,17,20H,2-7,9H2,1H3", "smiles": "CC12CC(O)C3C(CCC4=CC(=O)CCC34)C1CCC2=O"}, {"compound_id": 3217543, "pref_name": "PYRIDINE, 2-(2-(DIMETHYLAMINO)ETHYL)-", "inchikey": "FXHJGPDCPMCUKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3", "smiles": "CN(C)CCc1ncccc1"}, {"compound_id": 3193092, "pref_name": "DERMATAN", "inchikey": "AVJBPWGFOQAPRH-FWMKGIEWSA-N", "inchi": "InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1", "smiles": "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[S]([O-])(=O)=O)[C@@H]1O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O"}, {"compound_id": 3198521, "pref_name": "1-(4-FLUOROPHENYL)-1,3,8-TRIAZASPIRO[4,5]DECAN-4-ONE", "inchikey": "BEEPXSBZGLKIOT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16FN3O/c14-10-1-3-11(4-2-10)17-9-16-12(18)13(17)5-7-15-8-6-13/h1-4,15H,5-9H2,(H,16,18)", "smiles": "O=C1NCN(C2=CC=C(F)C=C2)C13CCNCC3"}, {"compound_id": 2127276, "pref_name": "MAGNESIUM CHLORIDE", "inchikey": "TWRXJAOTZQYOKJ-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2", "smiles": "[Cl-].[Cl-].[Mg+2]"}, {"compound_id": 3441808, "pref_name": "2-CHLORO-N-(4-CHLORO-2-METHYL-6-(2-(3-(TRIFLUOROMETHYL)BENZYLIDENE)HYDRAZINECARBONYL)PHENYL)NICOTINAMIDE", "inchikey": "RMFYLTNRCIWXRG-KYMQWJLESA-N", "inchi": "InChI=1S/C22H15Cl2F3N4O2/c1-12-8-15(23)10-17(18(12)30-20(32)16-6-3-7-28-19(16)24)21(33)31-29-11-13-4-2-5-14(9-13)22(25,26)27/h2-11H,1H3,(H,30,32)(H,31,33)/b29-11-", "smiles": "Cc1cc(Cl)cc(C(=O)N\\N=C/c2cccc(c2)C(F)(F)F)c1NC(=O)c3cccnc3Cl"}, {"compound_id": 3236638, "pref_name": "(2-FLUORO-5-METHYLPHENYL) PHENYL KETONE", "inchikey": "JFZHVQYMBLLLMZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11FO/c1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11/h2-9H,1H3", "smiles": "O=C(C=1C=CC=CC1)C2=CC(=CC=C2F)C"}, {"compound_id": 3210346, "pref_name": "4,4-DIFLUORO-N-[(1S)-3-OXO-1-PHENYLPROPYL]CYCLOHEXANECARBOXAMIDE", "inchikey": "FCEMFOOGKQYYIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F2NO2/c17-16(18)9-6-13(7-10-16)15(21)19-14(8-11-20)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2,(H,19,21)", "smiles": "FC1(F)CCC(CC1)C(=O)NC(CC=O)c1ccccc1"}, {"compound_id": 3213240, "pref_name": "FLUANISONE", "inchikey": "IRYFCWPNDIUQOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3", "smiles": "COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1"}, {"compound_id": 3453279, "pref_name": "5-(DIMETHYLAMINO)-2-(4-NITROPHENYL)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "ZFQHTDNYCXINOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O2S2/c1-15(2)12-7-19-13(9-14,20-8-12)10-3-5-11(6-4-10)16(17)18/h3-6,12H,7-8H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3250648, "pref_name": "RALITOLINE", "inchikey": "YJXQTIXFPYPQFT-SDQBBNPISA-N", "inchi": "InChI=1S/C13H13ClN2O2S/c1-8-4-3-5-9(14)13(8)15-10(17)6-12-16(2)11(18)7-19-12/h3-6H,7H2,1-2H3,(H,15,17)/b12-6-", "smiles": "CN1C(=O)CSC1=CC(=O)Nc2c(C)cccc2Cl"}, {"compound_id": 3198085, "pref_name": "2-(4-CHLORO-5-METHYL-2-TETRADECYLPHENOXY)ETHYL [4,5-DIHYDRO-4-METHYL-1-[4-(METHYLSULPHONYL)PHENYL]-5-OXO-1H-PYRAZOL-3-YL]CARBAMATE", "inchikey": "AQLADWRJWIVBQK-UHFFFAOYSA-N", "inchi": "InChI=1/C35H50ClN3O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-28-25-31(36)26(2)24-32(28)44-22-23-45-35(41)37-33-27(3)34(40)39(38-33)29-18-20-30(21-19-29)46(4,42)43/h18-21,24-25,27H,5-17,22-23H2,1-4H3,(H,37,38,41)", "smiles": "O=C(OCCOC=1C=C(C(Cl)=CC1CCCCCCCCCCCCCC)C)NC2=NN(C(=O)C2C)C3=CC=C(C=C3)S(=O)(=O)C"}, {"compound_id": 3217774, "pref_name": "SODIUM 1,2,10-TRIS(2-HYDROXYETHYL) 3-(3-HYDROXYNON-1-ENYL)-1-SULPHONATODECANE-1,2,10-TRICARBOXYLATE", "inchikey": "RMBNVWDXRIVOJE-UHFFFAOYSA-M", "inchi": "InChI=1/C28H50O13S.Na/c1-2-3-4-9-12-23(32)15-14-22(11-8-6-5-7-10-13-24(33)39-19-16-29)25(27(34)40-20-17-30)26(42(36,37)38)28(35)41-21-18-31;/h14-15,22-23,25-26,29-32H,2-13,16-21H2,1H3,(H,36,37,38);/q;+1/p-1", "smiles": "[Na+].O=C(OCCO)CCCCCCCC(C=CC(O)CCCCCC)C(C(=O)OCCO)C(C(=O)OCCO)S(=O)(=O)[O-]"}, {"compound_id": 3259771, "pref_name": "2-(4-ACETOXY-3-TERT-BUTYLPHENOXY)MYRISTOYL CHLORIDE", "inchikey": "CIKIBKBOYUJPFA-UHFFFAOYSA-N", "inchi": "InChI=1/C26H41ClO4/c1-6-7-8-9-10-11-12-13-14-15-16-24(25(27)29)31-21-17-18-23(30-20(2)28)22(19-21)26(3,4)5/h17-19,24H,6-16H2,1-5H3", "smiles": "O=C(OC1=CC=C(OC(C(=O)Cl)CCCCCCCCCCCC)C=C1C(C)(C)C)C"}, {"compound_id": 3248383, "pref_name": "2-PYRIDINECARBONITRILE, 4-AMINO-3,5,6-TRICHLORO-", "inchikey": "AZYYQVGBVUCIEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl3N3/c7-3-2(1-10)12-6(9)4(8)5(3)11/h(H2,11,12)", "smiles": "Nc1c(Cl)c(Cl)nc(C#N)c1Cl"}, {"compound_id": 3443247, "pref_name": "3-(6-AMINO-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-9-YL)-2-METHYLPROPAN-1-OL", "inchikey": "BWVZAAGOTBKMBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25N5O4/c1-11(9-25)8-24-15(23-16-18(20)21-10-22-19(16)24)7-12-5-13(26-2)17(28-4)14(6-12)27-3/h5-6,10-11,25H,7-9H2,1-4H3,(H2,20,21,22)", "smiles": "COc1cc(Cc2nc3c(N)ncnc3n2CC(C)CO)cc(OC)c1OC"}, {"compound_id": 3221206, "pref_name": "2-(BROMOMETHYL)-9H-THIOXANTHEN-9-ONE", "inchikey": "UHMPEFGBZXKWTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9BrOS/c15-8-9-5-6-13-11(7-9)14(16)10-3-1-2-4-12(10)17-13/h1-7H,8H2", "smiles": "BrCc1ccc2sc3c(cccc3)c(=O)c2c1"}, {"compound_id": 3427368, "pref_name": "ISODESAACETYLUVARICIN", "inchikey": "URLVCROWVOSNPT-XOTOMLERSA-N", "inchi": "InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32+,33+,34+,35+,36+/m0/s1", "smiles": "CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O"}, {"compound_id": 3195599, "pref_name": "DECYL (4-CHLORO-2-METHYLPHENOXY)ACETATE", "inchikey": "CFONOMUMGULYJB-UHFFFAOYSA-N", "inchi": "InChI=1/C19H29ClO3/c1-3-4-5-6-7-8-9-10-13-22-19(21)15-23-18-12-11-17(20)14-16(18)2/h11-12,14H,3-10,13,15H2,1-2H3", "smiles": "O=C(OCCCCCCCCCC)COC1=CC=C(Cl)C=C1C"}, {"compound_id": 2320998, "pref_name": "CELIPROLOL HYDROCHLORIDE", "inchikey": "VKJHTUVLJYWAEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33N3O4.ClH/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6;/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26);1H", "smiles": "CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1.Cl"}, {"compound_id": 3248349, "pref_name": "3-(DODECYLSULFANYL)BUTANENITRILE", "inchikey": "LWJYQMDILSTVNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31NS/c1-3-4-5-6-7-8-9-10-11-12-15-18-16(2)13-14-17/h16H,3-13,15H2,1-2H3", "smiles": "CCCCCCCCCCCCSC(C)CC#N"}, {"compound_id": 3246602, "pref_name": "4-((2-AMINOPHENYL)METHYL)-2-ETHYL-6-METHYLANILINE", "inchikey": "QAFCDBUOXXLIEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-3-13-9-12(8-11(2)16(13)18)10-14-6-4-5-7-15(14)17/h4-9H,3,10,17-18H2,1-2H3", "smiles": "CCc1c(N)c(C)cc(Cc2c(N)cccc2)c1"}, {"compound_id": 3232734, "pref_name": "N5-[IMINO[[(PHENYLMETHOXY)CARBONYL]AMINO]METHYL]-N2,N5-BIS[(PHENYLMETHOXY)CARBONYL]-L-ORNITHINE", "inchikey": "YSGAXJCIEJGVFV-VWLOTQADSA-N", "inchi": "InChI=1/C30H32N4O8/c31-27(33-29(38)41-20-23-13-6-2-7-14-23)34(30(39)42-21-24-15-8-3-9-16-24)18-10-17-25(26(35)36)32-28(37)40-19-22-11-4-1-5-12-22/h1-9,11-16,25H,10,17-21H2,(H,32,37)(H,35,36)(H2,31,33,38)", "smiles": "O=C(OCC=1C=CC=CC1)NC(=N)N(C(=O)OCC=2C=CC=CC2)CCCC(NC(=O)OCC=3C=CC=CC3)C(=O)O"}, {"compound_id": 3261766, "pref_name": "N-(2-ETHYLHEXYL)-1-ISOPROPYL-4-METHYLBICYCLO[2,2", "inchikey": "MVKYQJHRHHQPDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35NO2/c1-6-8-9-16(7-2)14-23-19(24)17-18(20(23)25)22(15(3)4)12-10-21(17,5)11-13-22/h10,12,15-18H,6-9,11,13-14H2,1-5H3", "smiles": "CCCCC(CC)CN1C(=O)C2C(C1=O)C3(CCC2(C)C=C3)C(C)C"}, {"compound_id": 3230849, "pref_name": "1-ETHYL-3-METHYLCYCLOHEXANE (CIS)", "inchikey": "UDDVMPHNQKRNNS-DTWKUNHWSA-N", "inchi": "InChI=1S/C9H18/c1-3-9-6-4-5-8(2)7-9/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1", "smiles": "CC[C@@H]1CCC[C@H](C)C1"}, {"compound_id": 3203609, "pref_name": "4-[(4-CHLORO-2-METHYLPHENYL)AZO]-N-(2-ETHYLPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "ORHMPQAJPKHWEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H22ClN3O2/c1-3-17-8-5-7-11-23(17)28-26(32)21-15-18-9-4-6-10-20(18)24(25(21)31)30-29-22-13-12-19(27)14-16(22)2/h4-15,31H,3H2,1-2H3,(H,28,32)", "smiles": "O=C(NC=1C=CC=CC1CC)C2=CC=3C=CC=CC3C(N=NC4=CC=C(Cl)C=C4C)=C2O"}, {"compound_id": 2127397, "pref_name": "MK-0941", "inchikey": "PIDNRTWDGDJKSQ-UQKRIMTDSA-N", "inchi": "InChI=1S/C21H24N4O6S.CH4O3S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19;1-5(2,3)4/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27);1H3,(H,2,3,4)/t14-;/m0./s1", "smiles": "CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1.CS(=O)(=O)O"}, {"compound_id": 3221510, "pref_name": "1,3-BIS(2-(DIMETHYLAMINO)PHENYL)UREA", "inchikey": "ABIBJGOSWOUGGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O/c1-20(2)15-11-7-5-9-13(15)18-17(22)19-14-10-6-8-12-16(14)21(3)4/h5-12H,1-4H3,(H2,18,19,22)", "smiles": "CN(C)c1c(NC(=O)Nc2c(cccc2)N(C)C)cccc1"}, {"compound_id": 3238348, "pref_name": "9H-FLUORENECARBONITRILE", "inchikey": "WGOQTNXYTDSHRT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9N/c15-9-11-5-3-7-13-12-6-2-1-4-10(12)8-14(11)13/h1-7H,8H2", "smiles": "N#CC1=CC=CC=2C=3C=CC=CC3CC12"}, {"compound_id": 3447427, "pref_name": "(E/Z)-(2-((2,4-DICHLOROPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "IBXAXDKLEOBZEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N2O3/c1-23-22-18(16-8-9-25-21-16)14-5-3-2-4-12(14)11-24-17-7-6-13(19)10-15(17)20/h2-10H,11H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccc(Cl)cc3Cl"}, {"compound_id": 3430652, "pref_name": "(4AS,6AS,6BR,8AR,12AS,12BR,14BS)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-10-METHYLENE-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID", "inchikey": "SFPUEIBAFNRBBA-JIXSQKAMSA-N", "inchi": "InChI=1S/C31H48O2/c1-20-11-13-28(6)23(27(20,4)5)12-14-30(8)24(28)10-9-21-22-19-26(2,3)15-17-31(22,25(32)33)18-16-29(21,30)7/h9,22-24H,1,10-19H2,2-8H3,(H,32,33)/t22-,23-,24+,28-,29+,30+,31-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=C)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3434908, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "NWWOZXAOMDHQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F4IN2O2/c1-18(2,3)26-17(28)15-11(5-4-6-13(15)24)16(27)25-14-9-10(19(21,22)23)7-8-12(14)20/h4-9H,1-3H3,(H,25,27)(H,26,28)", "smiles": "CC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2cc(ccc2F)C(F)(F)F"}, {"compound_id": 3439851, "pref_name": "4,5-DI-PHENYL-2-[4-(2-METHYLPIPERIDINO)-2-BUTYNYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "YSMDVDPAAHXULP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O/c1-20-12-8-9-17-26(20)18-10-11-19-27-24(29)28(22-15-6-3-7-16-22)23(25-27)21-13-4-2-5-14-21/h2-7,13-16,20H,8-9,12,17-19H2,1H3", "smiles": "CC1CCCCN1CC#CCN2N=C(N(C2=O)c3ccccc3)c4ccccc4"}, {"compound_id": 3435789, "pref_name": "ETHYL 4-(4-CHLOROPHENYL)-2,4-DIOXO-3-(2-PHENYLHYDRAZONO)BUTANOATE", "inchikey": "LXURWSJMMGFUPI-QNGOZBTKSA-N", "inchi": "InChI=1S/C18H15ClN2O4/c1-2-25-18(24)17(23)15(21-20-14-6-4-3-5-7-14)16(22)12-8-10-13(19)11-9-12/h3-11,20H,2H2,1H3/b21-15-", "smiles": "CCOC(=O)C(=O)\\C(=N/Nc1ccccc1)\\C(=O)c2ccc(Cl)cc2"}, {"compound_id": 3431557, "pref_name": "4-CHLORO-2-(4-CHLOROPHENYLCARBAMOYL)PHENYL NONYLCARBAMATE ", "inchikey": "WUASAQUWCDRMCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28Cl2N2O3/c1-2-3-4-5-6-7-8-15-26-23(29)30-21-14-11-18(25)16-20(21)22(28)27-19-12-9-17(24)10-13-19/h9-14,16H,2-8,15H2,1H3,(H,26,29)(H,27,28)", "smiles": "CCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3248352, "pref_name": "4,8,12-TRIMETHYL-4,8-CYCLODODECADIEN-1-ONE", "inchikey": "RWVATVBAGFDQQL-BDBSPEFASA-N", "inchi": "InChI=1/C15H24O/c1-12-6-4-7-13(2)10-11-15(16)14(3)9-5-8-12/h7-8,14H,4-6,9-11H2,1-3H3", "smiles": "O=C1CCC(=CCCC(=CCCC1C)C)C"}, {"compound_id": 3210063, "pref_name": "BENZENAMINE, N-PROPYL-", "inchikey": "CDZOGLJOFWFVOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-2-8-10-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3", "smiles": "CCCNc1ccccc1"}, {"compound_id": 3194911, "pref_name": "1,2-BIS[HYDROXYMETHOXY]ETHANE", "inchikey": "BXGYYDRIMBPOMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O4/c5-3-7-1-2-8-4-6/h5-6H,1-4H2", "smiles": "OCOCCOCO"}, {"compound_id": 3208219, "pref_name": "7-CHLORO-6-FLUORO-1,4-DIHYDRO-1-(METHYLAMINO)-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "RCNJBEXSAWUACU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H8ClFN2O3/c1-14-15-4-6(11(17)18)10(16)5-2-8(13)7(12)3-9(5)15/h2-4,14H,1H3,(H,17,18)", "smiles": "O=C(O)C1=CN(NC)C2=CC(Cl)=C(F)C=C2C1=O"}, {"compound_id": 3202962, "pref_name": "2,2'-(DODECANE-1,12-DIYLBIS(THIO))BISETHANOL", "inchikey": "XPFPXZRKIRAJDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O2S2/c17-11-15-19-13-9-7-5-3-1-2-4-6-8-10-14-20-16-12-18/h17-18H,1-16H2", "smiles": "OCCSCCCCCCCCCCCCSCCO"}, {"compound_id": 2319033, "pref_name": "AN-9", "inchikey": "GYKLFBYWXZYSOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-5-6-8(11)13-7-14-9(12)10(2,3)4/h5-7H2,1-4H3", "smiles": "CCCC(=O)OCOC(=O)C(C)(C)C"}, {"compound_id": 3194507, "pref_name": "4-BIPHENYLAMINE", "inchikey": "DMVOXQPQNTYEKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)N"}, {"compound_id": 3439761, "pref_name": "5-(4-CHLOROPHENYL)-1-(4-(4-CHLOROPHENYL)-3-METHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-6-YL)-3-OXO-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBONITRILE", "inchikey": "PZDKVZRKHSIUSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H17Cl2N7O/c1-16-23-24(17-7-11-19(29)12-8-17)32-28(33-26(23)36(34-16)21-5-3-2-4-6-21)37-25(22(15-31)27(38)35-37)18-9-13-20(30)14-10-18/h2-14H,1H3,(H,35,38)", "smiles": "Cc1nn(c2ccccc2)c3nc(nc(c4ccc(Cl)cc4)c13)N5NC(=O)C(=C5c6ccc(Cl)cc6)C#N"}, {"compound_id": 2321898, "pref_name": "RELCOVAPTAN", "inchikey": "CEBYCSRFKCEUSW-NAYZPBBASA-N", "inchi": "InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1", "smiles": "COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC"}, {"compound_id": 3217905, "pref_name": "TEPOXALIN", "inchikey": "XYKWNRUXCOIMFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3", "smiles": "COc1ccc(cc1)n2nc(CCC(=O)N(C)O)cc2c3ccc(Cl)cc3"}, {"compound_id": 2321232, "pref_name": "AMMONIUM BENZOATE", "inchikey": "VWSRWGFGAAKTQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3", "smiles": "N.O=C(O)c1ccccc1"}, {"compound_id": 3217261, "pref_name": "SODIUM [3-[[9,10-DIHYDRO-4-(ISOPROPYLAMINO)-9,10-DIOXO-1-ANTHRYL]AMINO]BUTYL]BENZENESULPHONATE", "inchikey": "ILPBZLYLCPDREW-UHFFFAOYSA-M", "inchi": "InChI=1/C27H28N2O5S.Na/c1-16(2)28-21-14-15-22(25-24(21)26(30)19-9-5-6-10-20(19)27(25)31)29-17(3)12-13-18-8-4-7-11-23(18)35(32,33)34;/h4-11,14-17,28-29H,12-13H2,1-3H3,(H,32,33,34);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC(C)C)C13)NC(C)CCC=4C=CC=CC4S(=O)(=O)[O-]"}, {"compound_id": 3437250, "pref_name": "(4-(6-(((6-FLUOROPYRIDIN-3-YL)METHYL)(METHYL)AMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)PHENYL)METHANOL", "inchikey": "LUFMLGJHOJRMSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18FN5O/c1-25(12-15-4-7-18(21)22-10-15)20-9-8-19-23-11-17(26(19)24-20)16-5-2-14(13-27)3-6-16/h2-11,27H,12-13H2,1H3", "smiles": "CN(Cc1ccc(F)nc1)c2ccc3ncc(c4ccc(CO)cc4)n3n2"}, {"compound_id": 3229824, "pref_name": "N-(1,1-BIS(HYDROXYMETHYL)PROPYL)STEARAMIDE", "inchikey": "CJKRJNJNOZRVKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)24-23(4-2,20-25)21-26/h25-26H,3-21H2,1-2H3,(H,24,27)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC(CC)(CO)CO"}, {"compound_id": 3205407, "pref_name": "BROMOPHENOL RED", "inchikey": "OYCLSQDXZMROJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H", "smiles": "Oc1c(Br)cc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(O)cc1"}, {"compound_id": 3225020, "pref_name": "DIISONONYL AZELATE", "inchikey": "GXFQQWKYCJDABX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H52O4/c1-24(2)18-12-8-10-16-22-30-26(28)20-14-6-5-7-15-21-27(29)31-23-17-11-9-13-19-25(3)4/h24-25H,5-23H2,1-4H3", "smiles": "CC(C)CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCC(C)C"}, {"compound_id": 3243519, "pref_name": "VITAMIN B6", "inchikey": "RBCOYOYDYNXAFA-UHFFFAOYSA-L", "inchi": "InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)", "smiles": "Cc1c(cnc(c1O)C)COP(=O)([O-])[O-]"}, {"compound_id": 3209668, "pref_name": "P-TERT-BUTYLPHENETOLE", "inchikey": "RMSGBIDKBWPHMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-5-13-11-8-6-10(7-9-11)12(2,3)4/h6-9H,5H2,1-4H3", "smiles": "CCOc1ccc(cc1)C(C)(C)C"}, {"compound_id": 3201885, "pref_name": "5-PYRIMIDINAMINE, 4,6-DICHLORO-", "inchikey": "NIGDWBHWHVHOAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3Cl2N3/c5-3-2(7)4(6)9-1-8-3/h1H,7H2", "smiles": "Nc1c(Cl)ncnc1Cl"}, {"compound_id": 3238942, "pref_name": "4-[(5-AMINO-2-SULPHOPHENYL)AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "VBYWTDIEYSAZHP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N5O9S2/c17-8-1-6-12(32(28,29)30)11(7-8)18-19-13-14(16(23)24)20-21(15(13)22)9-2-4-10(5-3-9)31(25,26)27/h1-7,13H,17H2,(H,23,24)(H,25,26,27)(H,28,29,30)", "smiles": "O=C(O)C1=NN(C(=O)C1N=NC2=CC(N)=CC=C2S(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)O"}, {"compound_id": 3207248, "pref_name": "PREMAFLOXACIN", "inchikey": "SUQUWONDIBHQOZ-NWDGAFQWSA-N", "inchi": "InChI=1S/C21H26FN3O4/c1-11(23-2)12-6-7-24(9-12)18-16(22)8-14-17(20(18)29-3)25(13-4-5-13)10-15(19(14)26)21(27)28/h8,10-13,23H,4-7,9H2,1-3H3,(H,27,28)/t11-,12+/m0/s1", "smiles": "CN[C@@H](C)[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(O)=O"}, {"compound_id": 3428888, "pref_name": "5-(4-(METHYLSULFONYL)PHENYL)-6-PHENYLTHIAZOLO[3,2-B][1,2,4]TRIAZOLE ", "inchikey": "KFYRACZHGALBMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O2S2/c1-24(21,22)14-9-7-13(8-10-14)16-15(12-5-3-2-4-6-12)20-17(23-16)18-11-19-20/h2-11H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2sc3ncnn3c2c4ccccc4"}, {"compound_id": 3205201, "pref_name": "N-(2-CHLOROETHYL)DIBUTYLAMINE", "inchikey": "GWHSVFQLPXJHBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22ClN/c1-3-5-8-12(10-7-11)9-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCN(CCCl)CCCC"}, {"compound_id": 3433182, "pref_name": "O,O-DIMETHYL 1-(2,4-DICHLOROPHENOXYACETOXY)-2,2,2-TRICHLOROETHYLPHOSPHONATE", "inchikey": "DPZMZEKSCGDVTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12Cl5O6P/c1-20-24(19,21-2)11(12(15,16)17)23-10(18)6-22-9-4-3-7(13)5-8(9)14/h3-5,11H,6H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3197167, "pref_name": "ERYTHROMYCIN 2'-STEARATE", "inchikey": "ICHUVKHKIVZNJJ-HXFLLBKSSA-N", "inchi": "InChI=1S/C55H101NO14/c1-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-43(57)68-47-41(56(12)13)32-36(4)65-52(47)70-50-38(6)46(69-44-34-54(10,64-14)49(60)40(8)66-44)39(7)51(61)67-42(16-2)55(11,63)48(59)37(5)45(58)35(3)33-53(50,9)62/h35-42,44,46-50,52,59-60,62-63H,15-34H2,1-14H3/t35-,36-,37+,38+,39-,40+,41+,42-,44+,46+,47-,48-,49+,50-,52+,53-,54-,55-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C[C@H](O[C@H]1O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]2(C)O)C)C)O)(C)O)CC)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)C)N(C)C"}, {"compound_id": 3208105, "pref_name": "STILBENE-4,4'-DICARBONITRILE", "inchikey": "RNIZPDIBRXCMRD-OWOJBTEDSA-N", "inchi": "InChI=1/C16H10N2/c17-11-15-7-3-13(4-8-15)1-2-14-5-9-16(12-18)10-6-14/h1-10H", "smiles": "N#CC1=CC=C(C=C1)C=CC2=CC=C(C#N)C=C2"}, {"compound_id": 3243604, "pref_name": "2-ACETYL-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULPHONAMIDE", "inchikey": "XYVQFXSDLNCVQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O3S/c1-8(14)13-5-4-9-2-3-11(17(12,15)16)6-10(9)7-13/h2-3,6H,4-5,7H2,1H3,(H2,12,15,16)", "smiles": "CC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N"}, {"compound_id": 3430095, "pref_name": "5-(2-HYDROXYPROPAN-2-YL)-2-METHYLCYCLOHEX-2-ENYL FORMATE", "inchikey": "VMMLHOOTMCJRIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O3/c1-8-4-5-9(11(2,3)13)6-10(8)14-7-12/h4,7,9-10,13H,5-6H2,1-3H3", "smiles": "CC1=CCC(CC1OC=O)C(C)(C)O"}, {"compound_id": 3213306, "pref_name": "TETRAETHYLENE GLYCOL DIETHYL ETHER", "inchikey": "HYDWALOBQJFOMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3", "smiles": "CCOCCOCCOCCOCCOCC"}, {"compound_id": 3444263, "pref_name": "3-(5-(ETHOXYCARBONYL)-6-(2-METHOXYPHENYL)-4-METHYL-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)PROPANOIC ACID", "inchikey": "JYPKSMDSADPSKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O5S/c1-4-25-17(23)15-11(2)19-18(26-10-9-14(21)22)20-16(15)12-7-5-6-8-13(12)24-3/h5-8,16H,4,9-10H2,1-3H3,(H,19,20)(H,21,22)", "smiles": "CCOC(=O)C1=C(C)N=C(NC1c2ccccc2OC)SCCC(=O)O"}, {"compound_id": 2321355, "pref_name": "DEBRISOQUIN SULFATE", "inchikey": "CAYGYVYWRIHZCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)", "smiles": "N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O"}, {"compound_id": 3447889, "pref_name": "VICOLIDE B", "inchikey": "ZQOKMZFGSMWPTI-LUHJMZGLSA-N", "inchi": "InChI=1S/C20H26O6/c1-6-11(3)19(23)26-18-12(4)9-14(21)7-10(2)8-15-16(17(18)22)13(5)20(24)25-15/h6-7,12,15-18,22H,5,8-9H2,1-4H3/b10-7-,11-6-/t12-,15-,16+,17-,18-/m1/s1", "smiles": "C\\C=C(\\C)/C(=O)O[C@@H]1[C@H](C)CC(=O)\\C=C(\\C)/C[C@H]2OC(=O)C(=C)[C@@H]2[C@H]1O"}, {"compound_id": 3434543, "pref_name": "(E/Z)-2-(BUTYLCARBAMOYL)-N'-(2-FLUOROBENZYLIDENE)-5-CHLOROBENZOHYDRAZIDE", "inchikey": "OXOWFAJYHWGELM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClFN3O2/c1-2-3-10-22-18(25)15-9-8-14(20)11-16(15)19(26)24-23-12-13-6-4-5-7-17(13)21/h4-9,11-12H,2-3,10H2,1H3,(H,22,25)(H,24,26)", "smiles": "CCCCNC(=O)c1ccc(Cl)cc1C(=O)N\\N=C\\c2ccccc2F"}, {"compound_id": 3207943, "pref_name": "4-FLUOROBENZAMIDE", "inchikey": "VNDHYTGVCGVETQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)", "smiles": "O=C(N)C1=CC=C(F)C=C1"}, {"compound_id": 3442165, "pref_name": "(R)-(2-METHYLPYRROLIDIN-1-YL)(2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHANONE", "inchikey": "ALEBKNKSCJUKOK-CQSZACIVSA-N", "inchi": "InChI=1S/C24H27NO5/c1-14-7-6-8-25(14)24(26)19-9-15-10-20(27-2)21(28-3)11-16(15)17-12-22(29-4)23(30-5)13-18(17)19/h9-14H,6-8H2,1-5H3/t14-/m1/s1", "smiles": "COc1cc2cc(C(=O)N3CCC[C@H]3C)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3448804, "pref_name": "1-BENZYL-3-(1-HYDROXY-4-METHYLPENTYL)PIPERIDIN-2-ONE", "inchikey": "DMCNANWYWNBUJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO2/c1-14(2)10-11-17(20)16-9-6-12-19(18(16)21)13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,20H,6,9-13H2,1-2H3", "smiles": "CC(C)CCC(O)C1CCCN(Cc2ccccc2)C1=O"}, {"compound_id": 3442505, "pref_name": "ETHYL 3-(12-(3-ETHOXY-1-((5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)DODECYLAMINO)-3-((5S,6R,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "ZOCBTVDUOARQSQ-HIORKMJXSA-N", "inchi": "InChI=1S/C38H68N2O12/c1-9-45-27(41)23-25(29-31(43-7)33-35(47-29)51-37(3,4)49-33)39-21-19-17-15-13-11-12-14-16-18-20-22-40-26(24-28(42)46-10-2)30-32(44-8)34-36(48-30)52-38(5,6)50-34/h25-26,29-36,39-40H,9-24H2,1-8H3/t25?,26?,29-,30+,31+,32-,33-,34+,35-,36+", "smiles": "CCOC(=O)CC(NCCCCCCCCCCCCNC(CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC"}, {"compound_id": 3244891, "pref_name": "3-PHENYL-5-(2-THIENYL)-1,2,4-OXADIAZOLE", "inchikey": "IHNSIFFSNUQGQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2OS/c1-2-5-9(6-3-1)11-13-12(15-14-11)10-7-4-8-16-10/h1-8H", "smiles": "c1csc(c1)-c1nc(no1)-c1ccccc1"}, {"compound_id": 3205974, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36-DODECAOXAOCTATRIACONTANE-1,38-DIOL", "inchikey": "AKWFJQNBHYVIPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O14/c27-1-3-29-5-7-31-9-11-33-13-15-35-17-19-37-21-23-39-25-26-40-24-22-38-20-18-36-16-14-34-12-10-32-8-6-30-4-2-28/h27-28H,1-26H2", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3193070, "pref_name": "TERT-BUTYL {(1S,3S)-3-{(S)- HYDROXY[4-METHOXY-3-(3-METHOXYPROPOXY)PHENYL]METHYL}-4-METHYL-1-[ (2S,4S)-5-OXO-4-(PROPAN-2-YL)TETRAHYDROFURAN-2-YL ]PENTYL}CARBAMATE", "inchikey": "LNEJMHYXEHINSY-KAXXXCGQSA-N", "inchi": "InChI=1S/C30H49NO8/c1-18(2)21(27(32)20-11-12-24(36-9)26(15-20)37-14-10-13-35-8)16-23(31-29(34)39-30(5,6)7)25-17-22(19(3)4)28(33)38-25/h11-12,15,18-19,21-23,25,27,32H,10,13-14,16-17H2,1-9H3,(H,31,34)/t21-,22-,23-,25-,27+/m0/s1", "smiles": "COCCCOc1cc(ccc1OC)[C@@H](O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C"}, {"compound_id": 3212147, "pref_name": "N-HYDROXY-2-AMINOFLUORENE", "inchikey": "JJCLXJPUTJMRTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO/c15-14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14-15H,7H2", "smiles": "c1ccc2c(c1)Cc1cc(ccc21)NO"}, {"compound_id": 3224481, "pref_name": "2,4-DIHYDRO-4-[(2-HYDROXY-4-NITROPHENYL)AZO]-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "ULPPOWQPJBUQOF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N5O4/c1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-8-7-12(21(24)25)9-14(13)22/h2-9,15,22H,1H3", "smiles": "[O-][N+](=O)c3ccc(N=NC2C(C)=N/N(c1ccccc1)C2=O)c(O)c3"}, {"compound_id": 3434207, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(ETHYLTHIO)-5-(2,2,2-TRICHLORO-1-(2-FLUOROETHOXY)ETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "DAHBTPUAGLPTOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl5F4N4OS/c1-2-32-13-11(7-27)29-30(14(13)28-15(16(20,21)22)31-4-3-23)12-9(18)5-8(6-10(12)19)17(24,25)26/h5-6,15,28H,2-4H2,1H3", "smiles": "CCSc1c(NC(OCCF)C(Cl)(Cl)Cl)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F"}, {"compound_id": 3262394, "pref_name": "1-NAPHTHALDEHYDE", "inchikey": "SQAINHDHICKHLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H", "smiles": "O=Cc1c2ccccc2ccc1"}, {"compound_id": 2319423, "pref_name": "BURIXAFOR", "inchikey": "QLVSJMZJSABWRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H51N8O3P/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33)", "smiles": "Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1"}, {"compound_id": 3223679, "pref_name": "FLUPROFEN", "inchikey": "TYCOFFBAZNSQOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13FO2/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(16)9-13/h2-10H,1H3,(H,17,18)", "smiles": "CC(C(O)=O)c1ccc(cc1)-c1cccc(F)c1"}, {"compound_id": 3245304, "pref_name": "11-HYDROXY-DELTA-TETRAHYDROCANNABINOL", "inchikey": "YCBKSSAWEUDACY-IAGOWNOFSA-N", "inchi": "InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1", "smiles": "CCCCCc1cc(c2[C@@H]3C=C(CC[C@H]3C(C)(C)Oc2c1)CO)O"}, {"compound_id": 3209871, "pref_name": "17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE 21-HEPTANOATE", "inchikey": "QOCHLIUSCKIIRS-JGCKISFHSA-N", "inchi": "InChI=1S/C28H38O6/c1-4-5-6-7-8-24(32)34-17-23(31)28(33)14-12-21-20-10-9-18-15-19(29)11-13-26(18,2)25(20)22(30)16-27(21,28)3/h11,13,15,20-21,25,33H,4-10,12,14,16-17H2,1-3H3/t20-,21+,25+,26+,27+,28-/m0/s1", "smiles": "CCCCCCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC12C"}, {"compound_id": 2125453, "pref_name": "THIOTHIXENE", "inchikey": "GFBKORZTTCHDGY-UWVJOHFNSA-N", "inchi": "InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-", "smiles": "CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1"}, {"compound_id": 3450242, "pref_name": "2-(3-CHLORO-2,4,5-TRIFLUOROPHENYL)-6-METHYLBENZO[D]THIAZOLE", "inchikey": "DLZFLLKPXKMBPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClF3NS/c1-6-2-3-9-10(4-6)20-14(19-9)7-5-8(16)13(18)11(15)12(7)17/h2-5H,1H3", "smiles": "Cc1ccc2nc(sc2c1)c3cc(F)c(F)c(Cl)c3F"}, {"compound_id": 2131805, "pref_name": "CEFTRIAXONE", "inchikey": "VAAUVRVFOQPIGI-SPQHTLEESA-N", "inchi": "InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1"}, {"compound_id": 3251012, "pref_name": "CHLORFENSON", "inchikey": "RZXLPPRPEOUENN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H", "smiles": "Clc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1"}, {"compound_id": 3430443, "pref_name": "HOLACANTHONE", "inchikey": "OFHVBIQKCNMHKC-ISEFROCLSA-N", "inchi": "InChI=1S/C22H28O9/c1-8-5-12(24)17(26)20(4)11(8)6-13-21-7-29-22(28,19(20)21)16(25)9(2)14(21)15(18(27)31-13)30-10(3)23/h5,9,11,13-17,19,25-26,28H,6-7H2,1-4H3/t9-,11+,13-,14-,15-,16-,17-,19-,20-,21+,22-/m1/s1", "smiles": "C[C@H]1[C@@H](O)[C@@]2(O)OC[C@@]34[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)C)OC(=O)[C@H](OC(=O)C)[C@@H]14"}, {"compound_id": 3220857, "pref_name": "4-(3-PHENYLPROPYL)PYRIDINE 1-OXIDE", "inchikey": "OOFBEJNEUVLZOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2", "smiles": "[O-][n+]1ccc(CCCc2ccccc2)cc1"}, {"compound_id": 3214831, "pref_name": "(1S,2S)-2-(TERT-BUTYLAMINO)-1-(3-CHLOROPHENYL)PROPAN-1-OL", "inchikey": "NDPTTXIBLSWNSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3", "smiles": "CC(NC(C)(C)C)C(O)c1cccc(Cl)c1"}, {"compound_id": 3249311, "pref_name": "2-ETHYLHEXYL 2-HYDROXYETHYL 2-BUTENEDIOATE", "inchikey": "BORBMWSINGMSEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O5/c1-3-5-6-12(4-2)11-19-14(17)8-7-13(16)18-10-9-15/h7-8,12,15H,3-6,9-11H2,1-2H3", "smiles": "O=C(OCCO)C=CC(=O)OCC(CC)CCCC"}, {"compound_id": 3434777, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL 4-CHLOROBENZOATE", "inchikey": "CWEBIGGKOWHSLS-GHTZIAJQSA-N", "inchi": "InChI=1S/C21H19ClO5/c1-21-9-2-3-14(12-26-19(23)13-4-6-16(22)7-5-13)17(21)20(24)27-18(21)15-8-10-25-11-15/h4-8,10-11,18H,2-3,9,12H2,1H3/t18-,21+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)COC(=O)c4ccc(Cl)cc4"}, {"compound_id": 3253387, "pref_name": "3-HYDROXY-N-1H-INDAZOL-6-YLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "JNDPAMPDNGVEPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O2/c22-17-8-12-4-2-1-3-11(12)7-15(17)18(23)20-14-6-5-13-10-19-21-16(13)9-14/h1-10,22H,(H,19,21)(H,20,23)", "smiles": "Oc1cc2c(cccc2)cc1C(=O)Nc1cc2c(cn[nH]2)cc1"}, {"compound_id": 3122875, "pref_name": "GW-695634", "inchikey": "GAQZNFUDILDDDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21Cl2N3O6S/c1-3-24(32)31-38(35,36)20-5-6-22(15(2)8-20)30-25(33)14-37-23-7-4-18(27)12-21(23)26(34)17-9-16(13-29)10-19(28)11-17/h4-12H,3,14H2,1-2H3,(H,30,33)(H,31,32)", "smiles": "CCC(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(Cl)cc(C#N)c2)c(C)c1"}, {"compound_id": 3236672, "pref_name": "PEG MONOLAURATE N5", "inchikey": "ODGZOZAHFLIINP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O7/c1-2-3-4-5-6-7-8-9-10-11-22(24)29-21-20-28-19-18-27-17-16-26-15-14-25-13-12-23/h23H,2-21H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCO"}, {"compound_id": 3450987, "pref_name": "(Z)-3-((6-CHLOROPYRIDIN-3-YL)METHYLAMINO)-3-(METHYLTHIO)-2-(MORPHOLINE-4-CARBONYL)ACRYLONITRILE", "inchikey": "XVZAORBQLQAISX-OWBHPGMISA-N", "inchi": "InChI=1S/C15H17ClN4O2S/c1-23-14(19-10-11-2-3-13(16)18-9-11)12(8-17)15(21)20-4-6-22-7-5-20/h2-3,9,19H,4-7,10H2,1H3/b14-12-", "smiles": "CS\\C(=C(\\C#N)/C(=O)N1CCOCC1)\\NCc2ccc(Cl)nc2"}, {"compound_id": 3239706, "pref_name": "4-MERCAPTO-4-METHYLPENTAN-2-ONE", "inchikey": "QRNZMFDCKKEPSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3", "smiles": "CC(=O)CC(C)(C)S"}, {"compound_id": 3441180, "pref_name": "2,2,2-TRIFLUOROETHYL 3,5-DIMETHOXYBENZOATE", "inchikey": "QTBWZWLMUJKMNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3O4/c1-16-8-3-7(4-9(5-8)17-2)10(15)18-6-11(12,13)14/h3-5H,6H2,1-2H3", "smiles": "COc1cc(OC)cc(c1)C(=O)OCC(F)(F)F"}, {"compound_id": 3252381, "pref_name": "4,7-DIHYDROINDAN", "inchikey": "PJEOOBRBALZZSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12/c1-2-5-9-7-3-6-8(9)4-1/h1-2H,3-7H2", "smiles": "C1CC2=C(C1)CC=CC2"}, {"compound_id": 3433470, "pref_name": "1-{[(1S,4S,5R,9S,10R,13R)-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECAN-5-YL]CARBONYL}PIPERAZINE", "inchikey": "ABOGEAWDEWEREZ-LKLHZAERSA-N", "inchi": "InChI=1S/C24H38N2O/c1-17-15-24-10-7-19-22(2,20(24)6-5-18(17)16-24)8-4-9-23(19,3)21(27)26-13-11-25-12-14-26/h18-20,25H,1,4-16H2,2-3H3/t18?,19-,20-,22+,23+,24+/m0/s1", "smiles": "C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@H](CC[C@@H]23)C(=C)C4)C(=O)N5CCNCC5"}, {"compound_id": 3204694, "pref_name": "2-HYDROXYETHYL CHLOROACETATE", "inchikey": "JUHXSFLHDUCNCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO3/c5-3-4(7)8-2-1-6/h6H,1-3H2", "smiles": "OCCOC(=O)CCl"}, {"compound_id": 3211943, "pref_name": "3,3',4,4',5,5'-HEXAMETHOXYBENZOIC ANHYDRIDE", "inchikey": "LQJFTZJNDJDCKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22O9/c1-23-13-7-11(8-14(24-2)17(13)27-5)19(21)29-20(22)12-9-15(25-3)18(28-6)16(10-12)26-4/h7-10H,1-6H3", "smiles": "COc1cc(cc(OC)c1OC)C(=O)OC(=O)c1cc(OC)c(OC)c(OC)c1"}, {"compound_id": 3203717, "pref_name": "NANTENINE", "inchikey": "WSVWKHTVFGTTKJ-AWEZNQCLSA-N", "inchi": "InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1", "smiles": "COC1=C(OC)C2=C3[C@H](CC4=CC5=C(OCO5)C=C24)N(C)CCC3=C1"}, {"compound_id": 3219672, "pref_name": "AZABON", "inchikey": "RQBNXPJPWKUTOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O2S/c15-13-5-7-14(8-6-13)19(17,18)16-9-11-1-2-12(10-16)4-3-11/h5-8,11-12H,1-4,9-10,15H2", "smiles": "Nc1ccc(cc1)[S](=O)(=O)N2CC3CCC(CC3)C2"}, {"compound_id": 3202812, "pref_name": "2',3'-ISOPROPYLIDENEGUANOSINE", "inchikey": "VABFJACOLLDIOS-AMHAGXNJSA-N", "inchi": "InChI=1/C13H17N5O5/c1-11(2)12(21)5(3-19)23-9(13(11,12)22)18-4-15-6-7(18)16-10(14)17-8(6)20/h4-5,9,19,21-22H,3H2,1-2H3,(H3,14,16,17,20)", "smiles": "O=C1NC(=NC2=C1N=CN2C3OC(CO)C4(O)C3(O)C4(C)C)N"}, {"compound_id": 3227425, "pref_name": "9,10-DIHYDROXYSTEARIC ACID", "inchikey": "VACHUYIREGFMSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)", "smiles": "CCCCCCCCC(C(CCCCCCCC(=O)O)O)O"}, {"compound_id": 3445865, "pref_name": "1-(5-BROMOTHIEN-2-YL)-3-(4-METHYLTHIOPHENYL)PROP-2-EN-1-ONE", "inchikey": "CPWZHJGWIAEWCN-QPJJXVBHSA-N", "inchi": "InChI=1S/C14H11BrOS2/c1-17-11-5-2-10(3-6-11)4-7-12(16)13-8-9-14(15)18-13/h2-9H,1H3/b7-4+", "smiles": "CSc1ccc(\\C=C\\C(=O)c2ccc(Br)s2)cc1"}, {"compound_id": 3249734, "pref_name": "OXIBENDAZOLE", "inchikey": "RAOCRURYZCVHMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)", "smiles": "CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1"}, {"compound_id": 3226720, "pref_name": "FLUPREDNIDENE ACETATE", "inchikey": "DEFOZIFYUBUHHU-CODDRGOBSA-N", "inchi": "InChI=1S/C24H29FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,17-19,28,30H,1,5-6,9,11-12H2,2-4H3/t17-,18+,19+,21-,22-,23-,24-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)C(=C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC12C"}, {"compound_id": 3261951, "pref_name": "BENZENESULFONAMIDE, 4-[(1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRACENYL)OXY]-N-(3-ETHOXYPROPYL)-", "inchikey": "ALXCWDABTQQKAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N2O7S/c1-2-33-13-5-12-27-35(31,32)16-10-8-15(9-11-16)34-20-14-19(28)21-22(23(20)26)25(30)18-7-4-3-6-17(18)24(21)29/h3-4,6-11,14,27-28H,2,5,12-13,26H2,1H3", "smiles": "CCOCCCNS(=O)(=O)c1ccc(Oc2cc(O)c3C(=O)c4ccccc4C(=O)c3c2N)cc1"}, {"compound_id": 3240035, "pref_name": "3-METHYL-1-PENTANOL", "inchikey": "IWTBVKIGCDZRPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3", "smiles": "CCC(C)CCO"}, {"compound_id": 3252362, "pref_name": "BENZOIC ACID, 3,4-DIMETHOXY-, METHYL ESTER", "inchikey": "BIGQPYZPEWAPBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3", "smiles": "COC(=O)c1cc(OC)c(OC)cc1"}, {"compound_id": 3456277, "pref_name": "O-4-ALLYL-2-METHOXYPHENYL O-ETHYL PHOSPHOROCHLORIDOTHIOATE", "inchikey": "FIBJCWPOTQFXKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClO3PS/c1-4-6-10-7-8-11(12(9-10)14-3)16-17(13,18)15-5-2/h4,7-9H,1,5-6H2,2-3H3", "smiles": "CCOP(=S)(Cl)Oc1ccc(CC=C)cc1OC"}, {"compound_id": 3229097, "pref_name": "2-CYANO-2-PROPYL DODECYL TRITHIOCARBONATE", "inchikey": "QSVOWVXHKOQYIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H31NS3/c1-4-5-6-7-8-9-10-11-12-13-14-20-16(19)21-17(2,3)15-18/h4-14H2,1-3H3", "smiles": "CCCCCCCCCCCCSC(=S)SC(C)(C)C#N"}, {"compound_id": 3203472, "pref_name": "BIS(2,5-DIMETHYLHEPTYL) PHTHALATE", "inchikey": "ABJMNVCTWJQTJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-7-19(3)13-15-21(5)17-29-25(27)23-11-9-10-12-24(23)26(28)30-18-22(6)16-14-20(4)8-2/h9-12,19-22H,7-8,13-18H2,1-6H3", "smiles": "O=C(OCC(C)CCC(C)CC)C=1C=CC=CC1C(=O)OCC(C)CCC(C)CC"}, {"compound_id": 3204442, "pref_name": "1H-INDENE, 6-(1,1-DIMETHYLETHYL)-2,3-DIHYDRO-1,1-DIMETHYL-", "inchikey": "ZGPWHILODVHWKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22/c1-14(2,3)12-7-6-11-8-9-15(4,5)13(11)10-12/h6-7,10H,8-9H2,1-5H3", "smiles": "CC(C)(C)c1cc2c(CCC2(C)C)cc1"}, {"compound_id": 2126122, "pref_name": "CAMICINAL", "inchikey": "RZKDEGZIFSJVNA-IBGZPJMESA-N", "inchi": "InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1", "smiles": "C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1"}, {"compound_id": 3453870, "pref_name": "(R)-(+)-PEFURAZOATE", "inchikey": "WBTYBAGIHOISOQ-MRXNPFEDSA-N", "inchi": "InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3/t16-/m1/s1", "smiles": "CC[C@@H](N(Cc1occc1)C(=O)n2ccnc2)C(=O)OCCCC=C"}, {"compound_id": 3443895, "pref_name": "NICOTINIC ACID(2-NITRO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "AZBPLNRNLLASGG-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H10N4O3/c18-13(11-5-3-7-14-8-11)16-15-9-10-4-1-2-6-12(10)17(19)20/h1-9H,(H,16,18)/b15-9+", "smiles": "[O-][N+](=O)c1ccccc1\\C=N\\NC(=O)c2cccnc2"}, {"compound_id": 3246487, "pref_name": "CRESYL DIPHENYL PHOSPHATE", "inchikey": "XMNDMAQKWSQVOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17O4P/c1-16-12-14-19(15-13-16)23-24(20,21-17-8-4-2-5-9-17)22-18-10-6-3-7-11-18/h2-15H,1H3", "smiles": "Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1"}, {"compound_id": 3427810, "pref_name": "1N-[2-(3,4-DICHLOROPHENYL)-4-SPIRO[2,3-DIHYDROBENZO[B]THIOPHENE-1-OXIDE-3,4'-(HEXAHYDROPYRIDINE)]-1-YL-(2S)-BUTYL]-1N-METHYL-1-OCTANESULFONAMIDE ", "inchikey": "JAGRLYPMZPJKJU-FKZKSYQESA-N", "inchi": "InChI=1S/C28H36Cl2N2O3S2/c1-31(37(34,35)23-6-2-3-7-23)19-22(21-10-11-25(29)26(30)18-21)12-15-32-16-13-28(14-17-32)20-36(33)27-9-5-4-8-24(27)28/h4-5,8-11,18,22-23H,2-3,6-7,12-17,19-20H2,1H3/t22-,36?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)C5CCCC5"}, {"compound_id": 3254951, "pref_name": "BIS(4-FLUOROPHENYL)IODONIUM CHLORIDE", "inchikey": "SZOHSFVTEGLKML-UHFFFAOYSA-M", "inchi": "InChI=1/C12H8F2I.ClH/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;/h1-8H;1H/q+1;/p-1", "smiles": "[Cl-].FC1=CC=C([I+]C2=CC=C(F)C=C2)C=C1"}, {"compound_id": 3260768, "pref_name": "1-METHYLDECYLAMINE", "inchikey": "NHBKWZCTSMCKDS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H25N/c1-3-4-5-6-7-8-9-10-11(2)12/h11H,3-10,12H2,1-2H3", "smiles": "NC(C)CCCCCCCCC"}, {"compound_id": 3194077, "pref_name": "4-(TRIFLUOROMETHOXY)BENZOYL FLUORIDE", "inchikey": "UKJWAZZCGZQPTA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F4O2/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H", "smiles": "O=C(F)C1=CC=C(OC(F)(F)F)C=C1"}, {"compound_id": 3250010, "pref_name": "[(P-OCTYLPHENOXY)METHYL]OXIRANE", "inchikey": "DEVITEWVQCISFK-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-13-17-14-19-17/h9-12,17H,2-8,13-14H2,1H3", "smiles": "O(C1=CC=C(C=C1)CCCCCCCC)CC2OC2"}, {"compound_id": 3447123, "pref_name": "ECHIMIDINE", "inchikey": "HRSGCYGUWHGOPY-LYHHMGRNSA-N", "inchi": "InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1", "smiles": "C\\C=C(\\C)/C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12"}, {"compound_id": 3199501, "pref_name": "OCTACAINE", "inchikey": "HKOURKRGAFKVFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O/c1-4-16(5-2)12(3)11-14(17)15-13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3,(H,15,17)", "smiles": "CCN(CC)C(C)CC(=O)Nc1ccccc1"}, {"compound_id": 3243570, "pref_name": "1,2,4,9-TETRAHYDRO-3H-CARBAZOL-3-ONE", "inchikey": "MTTUMRIEUVCVNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO/c14-8-5-6-12-10(7-8)9-3-1-2-4-11(9)13-12/h1-4,13H,5-7H2", "smiles": "O=C1CCc2c(C1)c1ccccc1[nH]2"}, {"compound_id": 3257377, "pref_name": "MET. 3 (IMIDACLOPRID)", "inchikey": "NCUVBUYNMYXAKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN5O3/c10-7-2-1-6(3-11-7)4-14-5-8(16)12-9(14)13-15(17)18/h1-3H,4-5H2,(H,12,13,16)", "smiles": "Clc1ccc(CN2CC(=O)NC2=N/N(=O)=O)cn1"}, {"compound_id": 3436674, "pref_name": "2-(4-(5-METHYL-2-(TRIFLUOROMETHYL)-5H-INDOLO[2,3-B]QUINOLIN-11-YL)PIPERAZIN-1-YL)ETHANOL", "inchikey": "NXTGCAOJEYLWDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23F3N4O/c1-28-19-7-6-15(23(24,25)26)14-17(19)21(30-10-8-29(9-11-30)12-13-31)20-16-4-2-3-5-18(16)27-22(20)28/h2-7,14,31H,8-13H2,1H3", "smiles": "Cn1c2ccc(cc2c(N3CCN(CCO)CC3)c4c5ccccc5nc14)C(F)(F)F"}, {"compound_id": 3245185, "pref_name": "BENZENAMINE, 2,5-DIETHOXY-4-(1-PYRROLIDINYL)-", "inchikey": "WFUPCNOZIBGAOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O2/c1-3-17-13-10-12(16-7-5-6-8-16)14(18-4-2)9-11(13)15/h9-10H,3-8,15H2,1-2H3", "smiles": "CCOc1cc(N2CCCC2)c(OCC)cc1N"}, {"compound_id": 3253974, "pref_name": "ASTROMICIN", "inchikey": "BIDUPMYXGFNAEJ-APGVDKLISA-N", "inchi": "InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1", "smiles": "C[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@H]([C@H]2O)N(C)C(=O)CN)OC)O)N)N)N"}, {"compound_id": 3243083, "pref_name": "1-ETHYL-6-METHYLCYCLOHEXENE", "inchikey": "SZQINPXTYBNYCZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16/c1-3-9-7-5-4-6-8(9)2/h7-8H,3-6H2,1-2H3", "smiles": "C1=C(CC)C(C)CCC1"}, {"compound_id": 3451994, "pref_name": "4-(5-CHLORO-2-PHENYL-1H-INDOL-3-YL)-6-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDIN-3-AMINE", "inchikey": "DYGVJXJDQPPCPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18ClN5/c27-17-11-12-20-18(13-17)22(24(29-20)16-9-5-2-6-10-16)19-14-21(15-7-3-1-4-8-15)30-26-23(19)25(28)31-32-26/h1-14,29H,(H3,28,30,31,32)", "smiles": "Nc1n[nH]c2nc(cc(c3c([nH]c4ccc(Cl)cc34)c5ccccc5)c12)c6ccccc6"}, {"compound_id": 3193204, "pref_name": "DISODIUM 5-AMINO-9,10-DIHYDRO-6-METHYL-8-[(4-METHYLSULPHONATOPHENYL)AMINO]-9,10-DIOXOANTHRACENESULPHONATE", "inchikey": "KWCMAYCHELZXLQ-UHFFFAOYSA-L", "inchi": "InChI=1/C22H18N2O8S2.2Na/c1-10-6-7-13(16(8-10)34(30,31)32)24-14-9-11(2)20(23)19-18(14)22(26)17-12(21(19)25)4-3-5-15(17)33(27,28)29;;/h3-9,24H,23H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C2=CC=CC(=C2C(=O)C3=C(C=C(C(N)=C13)C)NC4=CC=C(C=C4S(=O)(=O)[O-])C)S(=O)(=O)[O-]"}, {"compound_id": 3252609, "pref_name": "DICHLORO(1,5-CYCLOOCTADIENE) PALLADIUM(II)", "inchikey": "KWYNGUMEYXAGCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1,8H,2,4-5,7H2/q-2", "smiles": "Cl[Pd]Cl.C1C[C-]=[C-]CC[C-]=[C-]1"}, {"compound_id": 3225350, "pref_name": "4-(DIMETHYLAMINO)-5,10,12A-TRIHYDROXY-6-METHYL-1,3,11,12-TETRAOXO-4,4A,5,5A,6,11A-HEXAHYDROTETRACENE-2-CARBOXAMIDE", "inchikey": "VXVNYCRICCVPTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N2O8.2Ca/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;;/h4-7,10,14-15,17,25,32H,1-3H3,(H2,23,31);;/q-3;2*+2/p-1/t7-,10+,14+,15-,17-,22-;;/m0../s1", "smiles": "[Ca++].[Ca++].C[C@@H]1[C@H]2[C@H]([O-])[C@H]3[C@H](N(C)C)C(=O)[C-](C(N)=O)C(=O)[C@@]3(O)C(=O)[C-]2C(=O)c4c([O-])cccc14"}, {"compound_id": 3261301, "pref_name": "ACETAMIDE, N-[2-HYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]-5-METHYLPHENYL]-", "inchikey": "FALQNKUJCMXVBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O5/c1-8-5-12(16-9(2)20)15(22)13(6-8)18-17-11-7-10(19(23)24)3-4-14(11)21/h3-7,18,22H,1-2H3,(H,16,20)/b17-11+", "smiles": "CC(=O)Nc1c(O)c(N/N=C/2C=C(C=CC2=O)[N+](=O)[O-])cc(C)c1"}, {"compound_id": 3234650, "pref_name": "DITETRADECYLBENZENE", "inchikey": "URDDUZADOOBXOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C34H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-31-27-28-32-34(33)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-32H,3-26,29-30H2,1-2H3", "smiles": "C=1C=CC(=C(C1)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC"}, {"compound_id": 3238084, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2-[(2R)-2-HYDROXY-3-[[4-(3-OXO-4-MORPHOLINYL)PHENYL]AMINO]PROPYL]-", "inchikey": "CKFVSMPWXAASIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O5/c25-16(12-24-20(27)17-3-1-2-4-18(17)21(24)28)11-22-14-5-7-15(8-6-14)23-9-10-29-13-19(23)26/h1-8,16,22,25H,9-13H2", "smiles": "OC(CNc1ccc(cc1)N1CCOCC1=O)CN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3249847, "pref_name": "1-(4-METHYLPHENYL)CYCLOHEXANECARBOXYLIC ACID", "inchikey": "BEVYUARQHKRBMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O2/c1-11-5-7-12(8-6-11)14(13(15)16)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)", "smiles": "Cc1ccc(cc1)C1(CCCCC1)C(=O)O"}, {"compound_id": 3211473, "pref_name": "PHENAZONE", "inchikey": "VEQOALNAAJBPNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3", "smiles": "CN1N(C(=O)C=C1C)C2=CC=CC=C2"}, {"compound_id": 3438373, "pref_name": "7,4'-DI-O-PALMITOYLISOXANTHOHUMOL", "inchikey": "JACNTNXFUXRXGA-MFERNQICSA-N", "inchi": "InChI=1S/C53H82O7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-50(55)58-44-37-35-43(36-38-44)47-40-46(54)52-49(57-5)41-48(45(53(52)60-47)39-34-42(3)4)59-51(56)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h34-38,41,47H,6-33,39-40H2,1-5H3/t47-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[C@@H]2CC(=O)c3c(OC)cc(OC(=O)CCCCCCCCCCCCCCC)c(CC=C(C)C)c3O2"}, {"compound_id": 3440286, "pref_name": "{2-[5-(5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YLSULFANYLMETHYL)-[1,3,4]-OXADIAZOL-2-YLSULFANYLMETHYL]PHENYL}-METHOXYIMINOACETIC ACID METHYL ESTER", "inchikey": "WKOYKPIGWATIQF-WPWMEQJKSA-N", "inchi": "InChI=1S/C21H21N7O4S2/c1-12-9-13(2)28-19(22-12)23-20(26-28)33-11-16-24-25-21(32-16)34-10-14-7-5-6-8-15(14)17(27-31-4)18(29)30-3/h5-9H,10-11H2,1-4H3/b27-17+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CSc2oc(CSc3nc4nc(C)cc(C)n4n3)nn2"}, {"compound_id": 3431975, "pref_name": "2-(1,3-DIPHENYLPROPAN-2-YLIDENE)HYDRAZINECARBOTHIOAMIDE ", "inchikey": "SEPLCPIJGDUUHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3S/c17-16(20)19-18-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H3,17,19,20)", "smiles": "NC(=NN=C(Cc1ccccc1)Cc2ccccc2)S"}, {"compound_id": 3452232, "pref_name": "4-(4-BROMOPHENYL)-2-ETHOXYMETHYLENEAMINO-9-METHYL-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "NYMQDBJGSSBOGB-LGJNPRDNSA-N", "inchi": "InChI=1S/C23H18BrN3O2/c1-3-28-13-26-23-19(12-25)20(15-6-9-17(24)10-7-15)18-11-8-16-5-4-14(2)27-21(16)22(18)29-23/h4-11,13,20H,3H2,1-2H3/b26-13+", "smiles": "CCO\\C=N\\C1=C(C#N)C(c2ccc(Br)cc2)c3ccc4ccc(C)nc4c3O1"}, {"compound_id": 3223344, "pref_name": "2-ETHYLOCTAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "CXNXIANFHSQCEO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17NO/c1-2-11-7-8-5-3-4-6-9(8)10(11)12/h8-9H,2-7H2,1H3", "smiles": "O=C1N(CC)CC2CCCCC12"}, {"compound_id": 3237945, "pref_name": "BENZENE, 1-ISOCYANATO-2-NITRO-", "inchikey": "JRVZITODZAQRQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O3/c10-5-8-6-3-1-2-4-7(6)9(11)12/h1-4H", "smiles": "[O-][N+](=O)c1ccccc1N=C=O"}, {"compound_id": 3195525, "pref_name": "2-CHLORO-ETHANESULFONYL CHLORIDE", "inchikey": "VHCSBTPOPKFYIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4Cl2O2S/c3-1-2-7(4,5)6/h1-2H2", "smiles": "ClCCS(=O)(=O)Cl"}, {"compound_id": 3220339, "pref_name": "1,3-DIALLYL-2-[2-(1-METHYL-5-NITRO-2-PHENYLINDOL-3-YL)VINYL]-1H-IMIDAZO[4,5-B]QUINOXALINIUM TOLUENE-P-SULPHONATE", "inchikey": "CBQNIZHQMHRCGW-HYNBPGMHSA-N", "inchi": "InChI=1/C32H28N6O2.C7H8O3S/c1-4-19-36-29(37(20-5-2)32-31(36)33-26-13-9-10-14-27(26)34-32)18-16-24-25-21-23(38(39)40)15-17-28(25)35(3)30(24)22-11-7-6-8-12-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-18,21,29H,1-2,19-20H2,3H3;2-5H,1H3,(H,8,9,10)", "smiles": "O=[N+]([O-])C=1C=CC2=C(C1)C(C=CC3N(C4=NC=5C=CC=CC5N=C4[NH+]3CC=C)CC=C)=C(C=6C=CC=CC6)N2C.O=S(=O)([O-])C1=CC=C(C=C1)C"}, {"compound_id": 3459386, "pref_name": "3-(5-METHYL-6A,10A-DIHYDRO-5H-INDOLO[2,3-B]QUINOLIN-11-YLAMINO)PROPAN-1-OL", "inchikey": "WKJFWZFNXGTCGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O/c1-22-16-10-5-3-8-14(16)18(20-11-6-12-23)17-13-7-2-4-9-15(13)21-19(17)22/h2-5,7-10,13,15,20,23H,6,11-12H2,1H3", "smiles": "CN1C2=NC3C=CC=CC3C2=C(NCCCO)c4ccccc14"}, {"compound_id": 3234391, "pref_name": "2,5-DIFLUOROTOLUENE", "inchikey": "YSNVKDGEALPJGC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3", "smiles": "FC1=CC=C(F)C(=C1)C"}, {"compound_id": 3200491, "pref_name": "CYCLOPROPYL METHYL KETONE", "inchikey": "HVCFCNAITDHQFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3", "smiles": "CC(=O)C1CC1"}, {"compound_id": 3243830, "pref_name": "RACEFEMINE", "inchikey": "URCIJDUOBBSMII-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23NO/c1-15(13-17-9-5-3-6-10-17)19-16(2)14-20-18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3", "smiles": "CC(COc1ccccc1)NC(C)Cc2ccccc2"}, {"compound_id": 3444896, "pref_name": "[1-(2-NITRO-BENZENESULFONYL)-PIPERIDIN-4-YL]-DIPHENYL-METHANOL", "inchikey": "OMYHKWAUQZNWRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O5S/c27-24(19-9-3-1-4-10-19,20-11-5-2-6-12-20)21-15-17-25(18-16-21)32(30,31)23-14-8-7-13-22(23)26(28)29/h1-14,21,27H,15-18H2", "smiles": "OC(C1CCN(CC1)S(=O)(=O)c2ccccc2[N+](=O)[O-])(c3ccccc3)c4ccccc4"}, {"compound_id": 3440626, "pref_name": "6-HYDROXY-1H-PHENALEN-1-ONE", "inchikey": "RTFXINFACWRPDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O2/c14-11-6-4-8-5-7-12(15)10-3-1-2-9(11)13(8)10/h1-7,14H", "smiles": "Oc1ccc2C=CC(=O)c3cccc1c23"}, {"compound_id": 3210359, "pref_name": "3-METHOXYPIVALIC ACID", "inchikey": "FLFLSQGRBROAPA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O3/c1-6(2,4-9-3)5(7)8/h4H2,1-3H3,(H,7,8)", "smiles": "O=C(O)C(C)(C)COC"}, {"compound_id": 3437209, "pref_name": "3A-((2-CHLORO-6,6-DIFLUOROCYCLOHEXA-1,3-DIENYL)DIFLUOROMETHYL)-1,3,3A,4-TETRAHYDROBENZO[D]THIAZOLO[3,4-A]IMIDAZOLE", "inchikey": "XKHXWHZELKJVMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClF4N2S/c17-10-4-3-7-14(18,19)13(10)16(20,21)15-8-24-9-23(15)12-6-2-1-5-11(12)22-15/h1-6,22H,7-9H2", "smiles": "FC(F)(C1=C(Cl)C=CCC1(F)F)C23CSCN2c4ccccc4N3"}, {"compound_id": 3235423, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 3-(TRIMETHOXYSILYL)PROPYL ESTER,REACTION PRODUCTS WITH QUARTZ", "inchikey": "OMVQWSWORXDTLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O5Si.O2Si/c1-9(2)10(11)15-7-6-8-16(12-3,13-4)14-5;1-3-2/h1,6-8H2,2-5H3;", "smiles": "O=[Si]=O.CO[Si](CCCOC(=O)C(C)=C)(OC)OC"}, {"compound_id": 3224055, "pref_name": "PHENOL, 4-BROMO-2-NITRO-", "inchikey": "CUTFAPGINUFNQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4BrNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H", "smiles": "Oc1ccc(Br)cc1[N+](=O)[O-]"}, {"compound_id": 3241155, "pref_name": "P-CRESYL DIPHENYLPHOSPHATE", "inchikey": "OJUZRFGUKHQNJX-UHFFFAOYSA-N", "smiles": "CC1=CC=C(OP(OC2=CC=CC=C2)(OC3=CC=CC=C3)=O)C=C1"}, {"compound_id": 3232634, "pref_name": "2,2,3-TRICHLOROBUTYRALDEHYDE", "inchikey": "OXVISHZELPRKFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5Cl3O/c1-3(5)4(6,7)2-8/h2-3H,1H3", "smiles": "O=CC(Cl)(Cl)C(Cl)C"}, {"compound_id": 3260798, "pref_name": "1-METHYL-2-[3-(3-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)PROP-1-ENYL]QUINOLINIUM IODIDE", "inchikey": "IEYXZQFNQJFMOD-UHFFFAOYSA-M", "inchi": "InChI=1/C21H19N2S.HI/c1-22-17(15-14-16-8-3-4-10-18(16)22)9-7-13-21-23(2)19-11-5-6-12-20(19)24-21;/h3-15H,1-2H3;1H/q+1;/p-1", "smiles": "[I-].S1C=2C=CC=CC2N(C1=CC=CC=3C=CC=4C=CC=CC4[N+]3C)C"}, {"compound_id": 3448387, "pref_name": "S,S'-[2-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]BIS(DIMETHYLTHIOCARBAMATE)HYDROGEN OXALATE", "inchikey": "BGNLJQSBIADDEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25N3O2S2.C2H2O4/c1-13(2)7-10(8-18-11(16)14(3)4)9-19-12(17)15(5)6;3-1(4)2(5)6/h10H,7-9H2,1-6H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CC(CSC(=O)N(C)C)CSC(=O)N(C)C.OC(=O)C(=O)O"}, {"compound_id": 3431243, "pref_name": "3-(4-FLUOROPHENYL)-2-(4-(METHYLSULFONYL)PHENYL)-1H-INDOLE ", "inchikey": "QQNWTSVELIVSMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16FNO2S/c1-26(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)23-21/h2-13,23H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2c4ccc(F)cc4"}, {"compound_id": 3443810, "pref_name": "3-((R)-2-((R)-2-(3-(3-AMINOPHENYLSULFONAMIDO)PHENYL)-2-HYDROXYETHYLAMINO)PROPYL)-1H-INDOL-7-YL METHANESULFONATE", "inchikey": "DJQIFFIREHYQCT-OSPHWJPCSA-N", "inchi": "InChI=1S/C26H30N4O6S2/c1-17(12-19-15-29-26-23(19)10-5-11-25(26)36-37(2,32)33)28-16-24(31)18-6-3-8-21(13-18)30-38(34,35)22-9-4-7-20(27)14-22/h3-11,13-15,17,24,28-31H,12,16,27H2,1-2H3/t17-,24+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OS(=O)(=O)C)cccc12)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccc(N)c4)c3"}, {"compound_id": 3238797, "pref_name": "3-OXAZOLIDINEETHANAMINE, .ALPHA.,.ALPHA.,4,4-TETRAMETHYL-2-(1-METHYLETHYL)-N-(2-METHYLPROPYLIDENE)-", "inchikey": "JAQBVFDRAFMCAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32N2O/c1-12(2)9-17-15(5,6)10-18-14(13(3)4)19-11-16(18,7)8/h9,12-14H,10-11H2,1-8H3", "smiles": "CC(C)C=NC(C)(C)CN1C(OCC1(C)C)C(C)C"}, {"compound_id": 3209948, "pref_name": "CLOPENTHIXOL", "inchikey": "WFPIAZLQTJBIFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2", "smiles": "c1ccc2c(c1)C(=CCCN3CCN(CC3)CCO)c4cc(ccc4S2)Cl"}, {"compound_id": 3196178, "pref_name": "6-[2-(2,3-DIMETHOXYPHENYL)-4-OXOCHROMEN-3-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "YWIFYTGFZNWLSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22O11/c1-30-13-9-5-7-11(18(13)31-2)19-20(14(24)10-6-3-4-8-12(10)32-19)33-23-17(27)15(25)16(26)21(34-23)22(28)29/h3-9,15-17,21,23,25-27H,1-2H3,(H,28,29)", "smiles": "COc1cccc(c1OC)c1c(c(=O)c2ccccc2o1)OC1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3229431, "pref_name": "N,N'-{(1S,4S,7R,11S,14S,17S,20R,24S)-2,4,12,15,17,25-HEXAMETHYL-11,24-BIS[(2R)-3-METHYLBUTAN-2-YL]-3,6,10,13,16,19,23,26-OCTAOXO-9,22-DIOXA-28,29-DITHIA-2,5,12,15,18,25-HEXAAZABICYCLO[12.12.4]TRIACONTANE-7,20-DIYL}DIQUINOXALINE-2-CARBOXAMIDE", "inchikey": "AAKHBCYMJPWUTO-KPBROAOMSA-N", "inchi": "InChI=1S/C54H70N12O12S2/c1-27(2)29(5)43-53(75)77-23-39(61-45(67)37-21-55-33-17-13-15-19-35(33)59-37)47(69)57-32(8)50(72)64(10)42-26-80-79-25-41(51(73)65(43)11)63(9)49(71)31(7)58-48(70)40(24-78-54(76)44(30(6)28(3)4)66(12)52(42)74)62-46(68)38-22-56-34-18-14-16-20-36(34)60-38/h13-22,27-32,39-44H,23-26H2,1-12H3,(H,57,69)(H,58,70)(H,61,67)(H,62,68)/t29?,30?,31-,32-,39+,40+,41+,42+,43-,44-/m0/s1", "smiles": "C[C@H]1C(=O)N([C@@H]2CSSC[C@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)c3cnc4ccccc4n3)C(C)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C(C)C)NC(=O)c5cnc6ccccc6n5)C)C)C"}, {"compound_id": 3193274, "pref_name": "FIPRONIL SULFIDE", "inchikey": "FQXWEKADCSXYOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2", "smiles": "FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2"}, {"compound_id": 3258204, "pref_name": "ACRIDINONE|1-ACRIDINOL|10H-ACRIDIN-1-ONE", "inchikey": "DSTNUFDTTMKLQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,14H", "smiles": "O=c1cccc2[nH]c3ccccc3cc12"}, {"compound_id": 3221912, "pref_name": "PARAOXON", "inchikey": "WYMSBXTXOHUIGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3", "smiles": "CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3260512, "pref_name": "CROMAKALIM", "inchikey": "TVZCRIROJQEVOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3", "smiles": "CC1(C)Oc2ccc(cc2C(C1O)N3CCCC3=O)C#N"}, {"compound_id": 3250683, "pref_name": "4-(TERT-BUTYL)CYCLOHEXYL 3,3-DIMETHYLBUTYRATE", "inchikey": "LPQUATADXCTKFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O2/c1-15(2,3)11-14(17)18-13-9-7-12(8-10-13)16(4,5)6/h12-13H,7-11H2,1-6H3/t12-,13-", "smiles": "CC(C)(C)CC(=O)OC1CCC(CC1)C(C)(C)C"}, {"compound_id": 3238850, "pref_name": "7-(2-{[2-(3,4-DIHYDROXYPHENYL)-2-HYDROXYETHYL]AMINO}ETHYL)-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE", "inchikey": "WMCMJIGLYZDKRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3", "smiles": "Cn1c2ncn(CCNCC(O)c3ccc(O)c(O)c3)c2c(=O)n(C)c1=O"}, {"compound_id": 3239282, "pref_name": "PANOMIFENE", "inchikey": "MHXVDXXARZCVRK-WCWDXBQESA-N", "inchi": "InChI=1S/C25H24F3NO2/c26-25(27,28)24(21-9-5-2-6-10-21)23(19-7-3-1-4-8-19)20-11-13-22(14-12-20)31-18-16-29-15-17-30/h1-14,29-30H,15-18H2/b24-23+", "smiles": "OCCNCCOc1ccc(cc1)C(c2ccccc2)=C(/c3ccccc3)C(F)(F)F"}, {"compound_id": 3443960, "pref_name": "N-(5-(BENZYLTHIO)-1,3,4-THIADIAZOL-2-YL)QUINOLINE-4-CARBOXAMIDE", "inchikey": "AAKPZCWWXZJLDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4OS2/c24-17(15-10-11-20-16-9-5-4-8-14(15)16)21-18-22-23-19(26-18)25-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,21,22,24)", "smiles": "O=C(Nc1nnc(SCc2ccccc2)s1)c3ccnc4ccccc34"}, {"compound_id": 3200342, "pref_name": "DIMETHYL TRANS-CYCLOHEXANE-1,4-DICARBOXYLATE", "inchikey": "LNGAGQAGYITKCW-ZKCHVHJHSA-N", "inchi": "InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8-", "smiles": "COC(=O)[C@H]1CC[C@@H](CC1)C(=O)OC"}, {"compound_id": 3441950, "pref_name": "N-TERT-BUTYL-N'-(4-CHLOROPHENOXYTHIO)-N'-(3,5-DIMETHYLBENZOYL)-3-METHOXY-2-METHYLBENZOHYDRAZIDE", "inchikey": "YJKFIGTUSRLLQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31ClN2O4S/c1-18-15-19(2)17-21(16-18)26(32)31(36-35-23-13-11-22(29)12-14-23)30(28(4,5)6)27(33)24-9-8-10-25(34-7)20(24)3/h8-17H,1-7H3", "smiles": "COc1cccc(C(=O)N(N(SOc2ccc(Cl)cc2)C(=O)c3cc(C)cc(C)c3)C(C)(C)C)c1C"}, {"compound_id": 3230311, "pref_name": "DODECYL ACETOACETATE", "inchikey": "KCHWKBCUPLJWJA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)14-15(2)17/h3-14H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCC)CC(=O)C"}, {"compound_id": 3221346, "pref_name": "BUTANEDIOIC ACID, SULFO-, C-(2-ETHYLHEXYL) ESTER, MONOSODIUM SALT", "inchikey": "ZNOZEKFDBJRBMI-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H22O7S.Na/c1-3-5-6-9(4-2)8-19-12(15)10(7-11(13)14)20(16,17)18;/h9-10H,3-8H2,1-2H3,(H,13,14)(H,16,17,18);/q;+1/p-1", "smiles": "[Na+].CCCCC(CC)COC(=O)C(CC([O-])=O)S(O)(=O)=O"}, {"compound_id": 3237532, "pref_name": "A-(METHYLAMINO)FURAN-2-ACETONITRILE, MONOHYDROCHLORIDE", "inchikey": "NLSCKUSPZVATEV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8N2O.ClH/c1-9-6(5-8)7-3-2-4-10-7;/h2-4,6,9H,1H3;1H", "smiles": "Cl.N#CC(NC)C=1OC=CC1"}, {"compound_id": 3443817, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(2-NITROPHENYL)AMIDE", "inchikey": "VAVRIXZVKXIQLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN4O5/c22-15-10-13-19(12-4-3-7-23-18(12)15)25(8-9-27)11-14(20(13)28)21(29)24-16-5-1-2-6-17(16)26(30)31/h1-7,10-11,27H,8-9H2,(H,24,29)", "smiles": "OCCN1C=C(C(=O)Nc2ccccc2[N+](=O)[O-])C(=O)c3cc(Cl)c4ncccc4c13"}, {"compound_id": 3428700, "pref_name": "8-CHLORO-2-(2-DIMETHYLAMINO-ETHYL)-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "KUXZEBZXIKQOOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN2O2/c1-22(2)9-10-23-19(24)14-7-3-5-12-11-15-13(6-4-8-16(15)21)18(17(12)14)20(23)25/h3-8,11H,9-10H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4c(Cl)cccc4c(C1=O)c23"}, {"compound_id": 2322454, "pref_name": "DAPAGLIFLOZIN PROPYLENE GLYCOL", "inchikey": "GOADIQFWSVMMRJ-UPGAGZFNSA-N", "inchi": "InChI=1S/C21H25ClO6.C3H8O2.H2O/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21;1-3(5)2-4;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-5H,2H2,1H3;1H2/t17-,18-,19+,20-,21+;3-;/m10./s1", "smiles": "CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.C[C@H](O)CO.O"}, {"compound_id": 3256423, "pref_name": "3-(2-THIENYL)-L-SERINE", "inchikey": "GNUCLSFLDHLOBV-ZBHICJROSA-N", "inchi": "InChI=1/C7H9NO3S/c8-5(7(10)11)6(9)4-2-1-3-12-4/h1-3,5-6,9H,8H2,(H,10,11)", "smiles": "O=C(O)C(N)C(O)C=1SC=CC1"}, {"compound_id": 3218216, "pref_name": "ETHANAMINIUM, N-[4-[[4-(DIETHYLAMINO)PHENYL]PHENYLMETHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]-N-ETHYL-,HEXATRIACONTAOXO[PHOSPHATO(3-)]DODECAMOLYBDATE(3-) (3:1)", "inchikey": "JYUZHJGKBLFWSO-UHFFFAOYSA-N", "inchi": "InChI=1S/3C27H33N2.2CH4/c3*1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;;/h3*9-21H,5-8H2,1-4H3;2*1H4/q3*+1;;", "smiles": "C.C.CCN(CC)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC.CCN(CC)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC.CCN(CC)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC"}, {"compound_id": 3244601, "pref_name": "DA 3177", "inchikey": "QVVOZYKELHAIPX-GHSGNWHHSA-N", "inchi": "InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15?,16-,17-,18-,19-,20+,22?/m0/s1", "smiles": "[Br-].C[N+]1(CC2CC2)[C@H]3CC(C[C@H]1[C@@H]4O[C@H]34)OC(=O)[C@@H](CO)c5ccccc5"}, {"compound_id": 3231091, "pref_name": "BUTANEDIOIC ACID, 2-[(6-OXIDO-6H-DIBENZ[C,E][1,2]OXAPHOSPHORIN-6-YL)METHYL]-", "inchikey": "XZAXQWXHBDKYJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15O6P/c18-16(19)9-11(17(20)21)10-24(22)15-8-4-2-6-13(15)12-5-1-3-7-14(12)23-24/h1-8,11H,9-10H2,(H,18,19)(H,20,21)", "smiles": "OC(=O)CC(CP1(=O)Oc2ccccc2-c2ccccc12)C(O)=O"}, {"compound_id": 3230666, "pref_name": "N,N'-BIS(2-HYDROXY-1-METHYL-2-PHENYLETHYL)TEREPHTHALDIAMIDE", "inchikey": "DQVRAQFDRAUKGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N2O4/c1-17(23(29)19-9-5-3-6-10-19)27-25(31)21-13-15-22(16-14-21)26(32)28-18(2)24(30)20-11-7-4-8-12-20/h3-18,23-24,29-30H,1-2H3,(H,27,31)(H,28,32)", "smiles": "CC(NC(=O)c1ccc(cc1)C(=O)NC(C)C(O)c2ccccc2)C(O)c3ccccc3"}, {"compound_id": 3228249, "pref_name": "AMISULPRIDE-MET 1 -127", "inchikey": "JZTDQNCGEQOQLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c1-2-8-5-3-4-7(8)6-9/h6-7H,2-5H2,1H3", "smiles": "N1(CC)C(CCC1)C=O"}, {"compound_id": 3440970, "pref_name": "8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "ZTUXPKITIYRDDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N4O/c12-6-13-11-14-8-5-10(15-11)16-9-4-2-1-3-7(8)9/h1-4,8,10H,5H2,(H2,13,14,15)", "smiles": "N#C\\N=C\\1/NC2CC(N1)c3ccccc3O2"}, {"compound_id": 3430785, "pref_name": "3-(4-AMINO-7-(4-(2-(2-HYDROXYETHYLAMINO)ETHOXY)PHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)PHENOL", "inchikey": "ZLWLGAHYICQJMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O3/c23-21-20-19(15-2-1-3-17(29)12-15)13-27(22(20)26-14-25-21)16-4-6-18(7-5-16)30-11-9-24-8-10-28/h1-7,12-14,24,28-29H,8-11H2,(H2,23,25,26)", "smiles": "Nc1ncnc2c1c(cn2c3ccc(OCCNCCO)cc3)c4cccc(O)c4"}, {"compound_id": 3193710, "pref_name": "3 BETA-HYDROXY-DELTA 5-CHOLENIC ACID", "inchikey": "HIAJCGFYHIANNA-QIZZZRFXSA-N", "inchi": "InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3250218, "pref_name": "PROPIOLIC ACID, METHYL ESTER", "inchikey": "IMAKHNTVDGLIRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3", "smiles": "COC(=O)C#C"}, {"compound_id": 3448433, "pref_name": "(E)-5,6-DIMETHYL-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "LYEASKLANHOVPF-VIZOYTHASA-N", "inchi": "InChI=1S/C14H12N4O3/c1-8-5-11-12(6-9(8)2)17-14(16-11)15-7-10-3-4-13(21-10)18(19)20/h3-7H,1-2H3,(H,16,17)/b15-7+", "smiles": "Cc1cc2nc(\\N=C\\c3oc(cc3)[N+](=O)[O-])[nH]c2cc1C"}, {"compound_id": 3225215, "pref_name": "INDAN-1,5-DIOL", "inchikey": "XCJWKDZITVFRQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O2/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5,9-11H,1,4H2", "smiles": "OC1=CC=C2C(=C1)CCC2O"}, {"compound_id": 3227260, "pref_name": "4-((4-AMINO-3-ETHYL-5-METHYLPHENYL)METHYL)-2-((4-AMINOPHENYL)METHYL)ANILINE", "inchikey": "ORSCJOCWFIZUPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3/c1-3-19-14-18(10-15(2)23(19)26)11-17-6-9-22(25)20(13-17)12-16-4-7-21(24)8-5-16/h4-10,13-14H,3,11-12,24-26H2,1-2H3", "smiles": "CCc1c(N)c(C)cc(Cc2cc(Cc3ccc(N)cc3)c(N)cc2)c1"}, {"compound_id": 2323651, "pref_name": "ACECLIDINE", "inchikey": "WRJPSSPFHGNBMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3", "smiles": "CC(=O)OC1CN2CCC1CC2"}, {"compound_id": 3440249, "pref_name": "N-ALLYL-2-CHLOROACETAMIDE", "inchikey": "AZOOMRDAGOXGNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8ClNO/c1-2-3-7-5(8)4-6/h2H,1,3-4H2,(H,7,8)", "smiles": "ClCC(=O)NCC=C"}, {"compound_id": 3207537, "pref_name": "ETHENE, 1,2-DIETHOXY-", "inchikey": "HDUOBOAWDSZFTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-3-7-5-6-8-4-2/h5-6H,3-4H2,1-2H3/b6-5+", "smiles": "CCOC=COCC"}, {"compound_id": 2128447, "pref_name": "THIAMINE", "inchikey": "MYVIATVLJGTBFV-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1", "smiles": "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-]"}, {"compound_id": 3218229, "pref_name": "N-[(2S)-1-AMINO-3-METHYL-1-OXOBUTAN-2-YL]-1-[(4-FLUOROPHENYL)METHYL]-1H-INDAZOLE-3-CARBOXAMIDE", "inchikey": "AKOOIMKXADOPDA-KRWDZBQOSA-N", "inchi": "InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)/t17-/m0/s1", "smiles": "CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F"}, {"compound_id": 3247338, "pref_name": "5-(PROPANE-2-SULFONYL)-2-(PYRROLIDIN-1-YL)PYRIMIDIN-4-AMINE", "inchikey": "KUXLPVALEJHEBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O2S/c1-8(2)18(16,17)9-7-13-11(14-10(9)12)15-5-3-4-6-15/h7-8H,3-6H2,1-2H3,(H2,12,13,14)", "smiles": "CC(C)S(=O)(=O)C1=CN=C(N=C1N)N2CCCC2"}, {"compound_id": 3257669, "pref_name": "2-(DIETHYLAMINO)-4'-FLUOROPROPIOPHENONE HYDROCHLORIDE", "inchikey": "ATEZXBBQNHHPNV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18FNO.ClH/c1-4-15(5-2)10(3)13(16)11-6-8-12(14)9-7-11;/h6-10H,4-5H2,1-3H3;1H", "smiles": "Cl.O=C(C1=CC=C(F)C=C1)C(N(CC)CC)C"}, {"compound_id": 3195428, "pref_name": "3,5-DIHYDROXY-2,6,6-TRIS(3-METHYLBUTEN-2-YL)-4-(3-METHYL-1-OXOBUTYL)CYCLOHEXA-2,4-DIEN-1-ONE", "inchikey": "UTPGDGHQHCSOFW-UHFFFAOYSA-N", "inchi": "InChI=1/C26H38O4/c1-13(2)12-20(27)22-23(28)21(17(9)14(3)4)24(29)26(25(22)30,18(10)15(5)6)19(11)16(7)8/h13-16,28,30H,9-12H2,1-8H3", "smiles": "O=C(C=1C(O)=C(C(=O)C(C1O)(C(=C)C(C)C)C(=C)C(C)C)C(=C)C(C)C)CC(C)C"}, {"compound_id": 3450300, "pref_name": "1-METHYL-N-(2-(4-METHYLPENTAN-2-YL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "JILLWYOFJGHBEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22F3N3O/c1-11(2)9-12(3)13-7-5-6-8-15(13)22-17(25)14-10-24(4)23-16(14)18(19,20)21/h5-8,10-12H,9H2,1-4H3,(H,22,25)", "smiles": "CC(C)CC(C)c1ccccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3217901, "pref_name": "DISODIUM 2,2'-SULPHINYLBISACETATE", "inchikey": "RODVMCZULATFDE-UHFFFAOYSA-L", "inchi": "InChI=1/C4H6O5S.2Na/c5-3(6)1-10(9)2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])CS(=O)CC(=O)[O-]"}, {"compound_id": 3431708, "pref_name": "(3-(1-OXO-1-(PIPERIDIN-1-YL)PROPAN-2-YL)PHENYL)(PHENYL)METHYLPIPERIDINE-1-CARBOXYLATE ", "inchikey": "JKVXZJSDKJBYOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H34N2O3/c1-21(26(30)28-16-7-3-8-17-28)23-14-11-15-24(20-23)25(22-12-5-2-6-13-22)32-27(31)29-18-9-4-10-19-29/h2,5-6,11-15,20-21,25H,3-4,7-10,16-19H2,1H3", "smiles": "CC(C(=O)N1CCCCC1)c2cccc(c2)C(OC(=O)N3CCCCC3)c4ccccc4"}, {"compound_id": 3230407, "pref_name": "3-CHLORO-3,7-DIMETHYLOCTA-1,6-DIENE", "inchikey": "PJILXNRGDWHSRA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17Cl/c1-5-10(4,11)8-6-7-9(2)3/h5,7H,1,6,8H2,2-4H3", "smiles": "ClC(C=C)(C)CCC=C(C)C"}, {"compound_id": 3220998, "pref_name": "1,5-DIMETHYLHEX-4-ENYL ISOBUTYRATE", "inchikey": "CWJWFQLLHBGAOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-9(2)7-6-8-11(5)14-12(13)10(3)4/h7,10-11H,6,8H2,1-5H3", "smiles": "O=C(OC(C)CCC=C(C)C)C(C)C"}, {"compound_id": 3228120, "pref_name": "4-AMINO-5-HYDROXY-2,7-NAPHTHALENEDISULFONIC ACID MONOSODIUM SALT", "inchikey": "QPILZZVXGUNELN-UHFFFAOYSA-L", 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"InChI=1S/C29H32ClN7O6S/c1-29(2,3)35(26(38)21-7-11-23(42-4)12-8-21)36(27(39)22-9-13-24(43-5)14-10-22)44-34-17-16-33(28(34)32-37(40)41)19-20-6-15-25(30)31-18-20/h6-15,18H,16-17,19H2,1-5H3/b32-28-", "smiles": "COc1ccc(cc1)C(=O)N(SN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])N(C(=O)c4ccc(OC)cc4)C(C)(C)C"}, {"compound_id": 3240067, "pref_name": "4-PIPERIDINONE, 2,2,6,6-TETRAMETHYL-, OXIME", "inchikey": "FFUVOHCLAIYVTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O/c1-8(2)5-7(10-12)6-9(3,4)11-8/h11-12H,5-6H2,1-4H3", "smiles": "CC1(C)CC(=NO)CC(C)(C)N1"}, {"compound_id": 3215594, "pref_name": "4(5OR6)-BROMO-9-CHLORO-2-(3-CHLORO-10-OXO-9(10H)-ANTHRYLIDENE)ANTHRA[1,9-BC]THIOPYRAN-7(2H)-ONE", "inchikey": "BFUFXRHQHURVNA-OCEACIFDSA-N", "inchi": "InChI=1S/C30H13BrCl2O3S/c31-24-10-9-20-27-21(16-7-5-14(32)11-22(16)29(20)35)13-25(37(36)30(24)27)26-17-3-1-2-4-19(17)28(34)23-12-15(33)6-8-18(23)26/h1-13H/b26-25+", "smiles": "Clc1ccc2c(c1)C(=O)c3ccc(Br)c4c3C2=CC(=C/5c6ccccc6C(=O)c7cc(Cl)ccc57)[S]4=O"}, {"compound_id": 3445937, "pref_name": "PIPERAZINE-1,4-DIYLBIS((1-BENZYLPIPERIDIN-3-YL)METHANONE)DIHYDROCHLORIDE", "inchikey": "GCLQFPTZRQJTRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H40N4O2.2ClH/c35-29(27-13-7-15-31(23-27)21-25-9-3-1-4-10-25)33-17-19-34(20-18-33)30(36)28-14-8-16-32(24-28)22-26-11-5-2-6-12-26;;/h1-6,9-12,27-28H,7-8,13-24H2;2*1H", "smiles": "Cl.Cl.O=C(C1CCCN(Cc2ccccc2)C1)N3CCN(CC3)C(=O)C4CCCN(Cc5ccccc5)C4"}, {"compound_id": 3201747, "pref_name": "LEVDOBUTAMINE", "inchikey": "JRWZLRBJNMZMFE-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1", "smiles": "C[C@@H](CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1"}, {"compound_id": 3202896, "pref_name": "METHYL (2S,4R)-4-HYDROXYPYRROLIDINE-2-CARBOXYLATE HYDROCHLORIDE", "inchikey": "ZORHSASAYVIBLY-UHNVWZDZSA-N", "inchi": "InChI=1S/C6H11NO3/c1-10-6(9)5-2-4(8)3-7-5/h4-5,7-8H,2-3H2,1H3/t4-,5+/m1/s1", "smiles": 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"O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12"}, {"compound_id": 3455108, "pref_name": "2-METHYL-N-(4-METHYLBENZYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "ILPBKUKOTYKHSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O/c1-11-6-8-12(9-7-11)10-17-16(20)15-13-4-3-5-14(13)18-19(15)2/h6-9H,3-5,10H2,1-2H3,(H,17,20)", "smiles": "Cc1ccc(CNC(=O)c2c3CCCc3nn2C)cc1"}, {"compound_id": 3259326, "pref_name": "2-METHOXYETHYL N-(5-AMINO-2-METHOXYPHENYL)-\u00df-ALANINATE", "inchikey": "AZQGFJYXVUIQEN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20N2O4/c1-17-7-8-19-13(16)5-6-15-11-9-10(14)3-4-12(11)18-2/h3-4,9,15H,5-8,14H2,1-2H3", "smiles": "O=C(OCCOC)CCNC1=CC(N)=CC=C1OC"}, {"compound_id": 3230750, "pref_name": "2-PERFLUORODECYL ETHANOIC ACID", "inchikey": "IKHNVATUHWDNGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35)", "smiles": "OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=O"}, {"compound_id": 3246215, "pref_name": "BICYCLO[2.2.2]OCT-7-ENE-2,3:5,6-TETRACARBOXYLIC DIANHYDRIDE", "inchikey": "XLOGCGOPKPCECW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8O6/c13-9-5-3-1-2-4(7(5)11(15)17-9)8-6(3)10(14)18-12(8)16/h1-8H", "smiles": "O=C1OC(=O)C2C3C=CC(C12)C4C(=O)OC(=O)C34"}, {"compound_id": 3225494, "pref_name": "VOROZOLE", "inchikey": "XLMPPFTZALNBFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3", "smiles": "Cn1nnc2ccc(cc12)C(n3cncn3)c4ccc(Cl)cc4"}, {"compound_id": 3460854, "pref_name": "(Z)-3-BROMO-4-(1-(4-NITROPHENYL)-3-PHENYL-1H-PYRAZOL-4-YL)BUT-3-EN-2-ONE", "inchikey": "KMQGKRZSXGUITG-WQRHYEAKSA-N", "inchi": "InChI=1S/C19H14BrN3O3/c1-13(24)18(20)11-15-12-22(16-7-9-17(10-8-16)23(25)26)21-19(15)14-5-3-2-4-6-14/h2-12H,1H3/b18-11-", "smiles": "CC(=O)\\C(=C\\c1cn(nc1c2ccccc2)c3ccc(cc3)[N+](=O)[O-])\\Br"}, {"compound_id": 3215401, "pref_name": "3,9-BIS(ISOTRIDECYLOXY)-2,4,8,10-TETRAOXA-3,9-DIPHOSPHASPIRO(5.5)UNDECANE", "inchikey": "DLPYIYGAPYPKQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H62O6P2/c1-29(2)21-17-13-9-5-7-11-15-19-23-32-38-34-25-31(26-35-38)27-36-39(37-28-31)33-24-20-16-12-8-6-10-14-18-22-30(3)4/h29-30H,5-28H2,1-4H3/t31-,38-,39-/m0/s1", "smiles": "CC(C)CCCCCCCCCCOP1OCC2(CO1)COP(OCCCCCCCCCCC(C)C)OC2"}, {"compound_id": 3193784, "pref_name": "5-HYDROXYURIDINE", "inchikey": "QXDXBKZJFLRLCM-UAKXSSHOSA-N", "inchi": "InChI=1/C9H12N2O7/c12-2-4-5(14)6(15)8(18-4)11-1-3(13)7(16)10-9(11)17/h1,4-6,8,12-15H,2H2,(H,10,16,17)", "smiles": "O=C1NC(=O)N(C=C1O)C2OC(CO)C(O)C2O"}, {"compound_id": 3202565, "pref_name": "C17-DATS", "inchikey": "WQFPXPQIUGXMCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38O3S/c1-3-5-7-8-9-11-13-19-14-15-20(12-10-6-4-2)23-18-21(27(24,25)26)16-17-22(19)23/h16-20H,3-15H2,1-2H3,(H,24,25,26)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCCC)CCCCC"}, {"compound_id": 3231087, "pref_name": "6\u2032\u2032-O-MALONYLDAIDZIN", "inchikey": "MTXMHWSVSZKYBT-ASDZUOGYSA-N", "inchi": "InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1", "smiles": "C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O"}, {"compound_id": 3248947, "pref_name": "4-AMINO-5-NITRO-O-ANISIC ACID", "inchikey": "AOANPIGDKLHHIC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8N2O5/c1-15-7-3-5(9)6(10(13)14)2-4(7)8(11)12/h2-3H,9H2,1H3,(H,11,12)", "smiles": "O=C(O)C=1C=C(C(N)=CC1OC)[N+](=O)[O-]"}, {"compound_id": 3198577, "pref_name": "TP_1450", "inchikey": "RYHZYPKZWROVQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O2/c1-15-7-2-3-8-16(15)13-17-9-4-5-10-18(17)14-19-11-6-12-20(22)21(19)23/h2-12,22-23H,13-14H2,1H3", "smiles": "Cc1ccccc1Cc1ccccc1Cc1cccc(O)c1O"}, {"compound_id": 3439945, "pref_name": "3-{5-[4-[4-(3-CHLORO-PHENYL)-PIPERAZIN-1-YL]-6-(QUINOLIN-8-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "KKZQSNWZENKHKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H23ClN8O4S/c34-22-9-4-10-23(19-22)41-14-16-42(17-15-41)30-36-31(45-26-12-3-7-20-8-5-13-35-27(20)26)38-32(37-30)47-33-40-39-28(46-33)24-18-21-6-1-2-11-25(21)44-29(24)43/h1-13,18-19H,14-17H2", "smiles": "Clc1cccc(c1)N2CCN(CC2)c3nc(Oc4cccc5cccnc45)nc(Sc6oc(nn6)C7=Cc8ccccc8OC7=O)n3"}, {"compound_id": 3254957, "pref_name": "4,4A,5,6-TETRAHYDRO-7-METHYLNAPHTHALENE-2(3H)-ONE", "inchikey": "NGSXTBFUMNXJDK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O/c1-8-2-3-9-4-5-11(12)7-10(9)6-8/h6-7,9H,2-5H2,1H3", "smiles": "O=C1C=C2C=C(C)CCC2CC1"}, {"compound_id": 3436888, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3-METHYL-4-(4''-BROMOPHENYLHYDRAZONO)-2-PYRAZOLIN-5-ONE", "inchikey": "JPUBYUQARGIZPC-PXLXIMEGSA-N", "inchi": "InChI=1S/C17H11BrClN5OS/c1-9-15(22-21-12-5-2-10(18)3-6-12)16(25)24(23-9)17-20-13-7-4-11(19)8-14(13)26-17/h2-8,21H,1H3/b22-15+", "smiles": "CC1=NN(C(=O)/C/1=N/Nc2ccc(Br)cc2)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3445454, "pref_name": "N-(4-ACETYL-5-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-4,5-DIHYDRO-1,3,4-THIADIAZOL-2-YL)-ACETAMIDE", "inchikey": "NNOOHEIYUOYVHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN4O2S/c1-8-4-5-13-11(6-8)7-12(14(17)19-13)15-21(10(3)23)20-16(24-15)18-9(2)22/h4-7,15H,1-3H3,(H,18,20,22)", "smiles": "CC(=O)NC1=NN(C(S1)c2cc3cc(C)ccc3nc2Cl)C(=O)C"}, {"compound_id": 3256543, "pref_name": "2-(2-HYDROXY-1-OXOPROPOXY)PROPIONIC ACID", "inchikey": "OZZQHCBFUVFZGT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O5/c1-3(7)6(10)11-4(2)5(8)9/h3-4,7H,1-2H3,(H,8,9)", "smiles": "O=C(O)C(OC(=O)C(O)C)C"}, {"compound_id": 3247333, "pref_name": "1H-INDEN-1-ONE, 2,3-DIHYDRO-", "inchikey": "QNXSIUBBGPHDDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2", "smiles": "O=C1CCc2c1cccc2"}, {"compound_id": 3246498, "pref_name": "BENZYLPARABEN", "inchikey": "MOZDKDIOPSPTBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2", "smiles": "Oc1ccc(cc1)C(=O)OCc2ccccc2"}, {"compound_id": 3202966, "pref_name": "C16-ALKYL 4 ETHYL SULFATE", "inchikey": "GMJRRQSKJLWORL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-17-18-29-19-20-30-21-22-31-23-24-32-33(25,26)27/h2-24H2,1H3,(H,25,26,27)", "smiles": "OS(OCCOCCOCCOCCOCCCCCCCCCCCCCCCC)(=O)=O"}, {"compound_id": 3195839, "pref_name": "3-(2,2,2-TRIFLUOROETHOXY)-2-PYRIDINESULFONAMIDE", "inchikey": "PEXWMSDUWGUEPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7F3N2O3S/c8-7(9,10)4-15-5-2-1-3-12-6(5)16(11,13)14/h1-3H,4H2,(H2,11,13,14)", "smiles": "NS(=O)(=O)c1ncccc1OCC(F)(F)F"}, {"compound_id": 2124777, "pref_name": "NISOLDIPINE", "inchikey": "VKQFCGNPDRICFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]"}, {"compound_id": 3245103, "pref_name": "TELLURIUM", "inchikey": "PORWMNRCUJJQNO-UHFFFAOYSA-N", "inchi": "InChI=1S/Te", "smiles": "[Te]"}, {"compound_id": 3237893, "pref_name": "AMINOCYCLOPYRACHLOR METHYL ESTER", "inchikey": "MDWRNPOBHVLALB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN3O2/c1-15-9(14)6-5(10)7(11)13-8(12-6)4-2-3-4/h4H,2-3H2,1H3,(H2,11,12,13)", "smiles": "COC(=O)c1c(Cl)c(N)nc(n1)C1CC1"}, {"compound_id": 3205999, "pref_name": "(2-HYDROXYMETHYLCYCLOHEXYL)ACETIC ACID LACTONE", "inchikey": "AYMWCZFEDLLHMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h7-8H,1-6H2", "smiles": "O=C1CC2CCCCC2CO1"}, {"compound_id": 3217841, "pref_name": "QUINALPHOS", "inchikey": "JYQUHIFYBATCCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3", "smiles": "CCOP(=S)(OCC)Oc1cnc2ccccc2n1"}, {"compound_id": 3199390, "pref_name": "2-(3-PHENYLPROPYL)TETRAHYDROFURAN", "inchikey": "PBXKRPSGIACPQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,6-7,13H,4-5,8-11H2", "smiles": "C1COC(C1)CCCc2ccccc2"}, {"compound_id": 3225785, "pref_name": "2-DEOXYDI(P-TOLUOYL)-A-D-ERYTHRO-PENTOFURANOSYL CHLORIDE", "inchikey": "FJHSYOMVMMNQJQ-OTWHNJEPSA-N", "inchi": "InChI=1/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3", "smiles": "O=C(OCC1OC(Cl)CC1OC(=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)C"}, {"compound_id": 3456651, "pref_name": "(E/Z)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(1-METHYL-1H-IMIDAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "QFJPYECFSLQOFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N3O2/c1-15-9-10-16(2)19(13-15)26-14-17-7-5-6-8-18(17)20(23-25-4)21-22-11-12-24(21)3/h5-13H,14H2,1-4H3", "smiles": "CO\\N=C(/c1ccccc1COc2cc(C)ccc2C)\\c3nccn3C"}, {"compound_id": 3454284, "pref_name": "O,O-DIMETHYL ALPHA-(2,4-DICHLOROPHENOXYACETOXY)ETHYLPHOSPHONATE", "inchikey": "AJFVWUUOJJGGBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Cl2O6P/c1-8(21(16,17-2)18-3)20-12(15)7-19-11-6-9(13)4-5-10(11)14/h4-6,8H,7H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1cc(Cl)ccc1Cl"}, {"compound_id": 3212444, "pref_name": "2-ACETAMIDO-5-NITROBENZENESULPHONIC ACID", "inchikey": "JPLLWZUYSWNRLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O6S/c1-5(11)9-7-3-2-6(10(12)13)4-8(7)17(14,15)16/h2-4H,1H3,(H,9,11)(H,14,15,16)", "smiles": "CC(=O)Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3449001, "pref_name": "(E)-1-BENZYL-3-(1-HYDROXY-4-PHENYLBUT-3-ENYL)PIPERIDIN-2-ONE", "inchikey": "WWGNCARHBCWSLP-NTUHNPAUSA-N", "inchi": "InChI=1S/C22H25NO2/c24-21(15-7-13-18-9-3-1-4-10-18)20-14-8-16-23(22(20)25)17-19-11-5-2-6-12-19/h1-7,9-13,20-21,24H,8,14-17H2/b13-7+", "smiles": "OC(C\\C=C\\c1ccccc1)C2CCCN(Cc3ccccc3)C2=O"}, {"compound_id": 3450395, "pref_name": "3-(2-CHLOROPYRIDIN-4-YL)-N-(3,4-DIMETHOXYPHENETHYL)-3-(3,4-DIMETHYLPHENYL)ACRYLAMIDE", "inchikey": "ZJXAMZMRGOYWOO-JWGURIENSA-N", "inchi": "InChI=1S/C26H27ClN2O3/c1-17-5-7-20(13-18(17)2)22(21-10-12-28-25(27)15-21)16-26(30)29-11-9-19-6-8-23(31-3)24(14-19)32-4/h5-8,10,12-16H,9,11H2,1-4H3,(H,29,30)/b22-16-", "smiles": "COc1ccc(CCNC(=O)\\C=C(/c2ccnc(Cl)c2)\\c3ccc(C)c(C)c3)cc1OC"}, {"compound_id": 3226226, "pref_name": "7-[[3-(ACETYLAMINO)BENZOYL]AMINO]-4-HYDROXY-3-[[2-METHYL-4-[(2-METHYL-4-SULPHOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "LHYFMMXBRLXCJL-UHFFFAOYSA-N", "inchi": "InChI=1/C33H28N6O9S2/c1-18-13-25(36-37-29-12-9-26(14-19(29)2)49(43,44)45)8-11-28(18)38-39-31-30(50(46,47)48)17-22-16-24(7-10-27(22)32(31)41)35-33(42)21-5-4-6-23(15-21)34-20(3)40/h4-17,41H,1-3H3,(H,34,40)(H,35,42)(H,43,44,45)(H,46,47,48)", "smiles": "O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4C)S(=O)(=O)O)C=C3C)C2O)S(=O)(=O)O)C=5C=CC=C(C5)NC(=O)C"}, {"compound_id": 2319405, "pref_name": "PHENINDAMINE", "inchikey": "ISFHAYSTHMVOJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3", "smiles": "CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12"}, {"compound_id": 3452139, "pref_name": "(S)-3-CARBAMOYLBENZYL 1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL(PROPYL)CARBAMATE", "inchikey": "JKNSMKIIYWRJFW-SSEXGKCCSA-N", "inchi": "InChI=1S/C34H44N4O5S/c1-3-20-38(34(40)43-26-27-11-10-14-29(24-27)33(35)39)31-18-22-37(23-19-31)21-17-30(28-12-6-4-7-13-28)25-36(2)44(41,42)32-15-8-5-9-16-32/h4-16,24,30-31H,3,17-23,25-26H2,1-2H3,(H2,35,39)/t30-/m1/s1", "smiles": "CCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OCc4cccc(c4)C(=O)N"}, {"compound_id": 3454052, "pref_name": "N-(3,5-DICHLORO-4-(ETHYLSULFINYL)PHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "FOKZOCJBOJYBHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14Cl2N2O2S/c1-3-17-15-7-14-8-5-9(12)11(10(13)6-8)18(16)4-2/h5-7H,3-4H2,1-2H3,(H,14,15)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c([S+]([O-])CC)c(Cl)c1"}, {"compound_id": 3434955, "pref_name": "1-(3-BROMO-1-(3-CHLORO-2-PYRIDYL)-1H-PYRAZOLE-5-CARBONYL)-3-(4-CHLORO-2-(TERT-BUTYLCARBAMOYL)-6-METHYLPHENYL)THIOUREA", "inchikey": "DDROXBVHTGGKBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21BrCl2N6O2S/c1-11-8-12(24)9-13(19(32)29-22(2,3)4)17(11)27-21(34)28-20(33)15-10-16(23)30-31(15)18-14(25)6-5-7-26-18/h5-10H,1-4H3,(H,29,32)(H2,27,28,33,34)", "smiles": "Cc1cc(Cl)cc(C(=O)NC(C)(C)C)c1NC(=S)NC(=O)c2cc(Br)nn2c3ncccc3Cl"}, {"compound_id": 3205264, "pref_name": "BENZENE, 1-(3,3-DIETHOXY-2-METHYLPROPYL)-4-(1-METHYLETHYL)-", "inchikey": "YZGBDMRJUNSBTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-6-18-17(19-7-2)14(5)12-15-8-10-16(11-9-15)13(3)4/h8-11,13-14,17H,6-7,12H2,1-5H3", "smiles": "CCOC(OCC)C(C)Cc1ccc(cc1)C(C)C"}, {"compound_id": 3258227, "pref_name": "2,4,4'-TRIMETHOXYCHALCONE", "inchikey": "QASJJCFLWLUQLE-YRNVUSSQSA-N", "inchi": "InChI=1/C18H18O4/c1-20-15-8-4-13(5-9-15)17(19)11-7-14-6-10-16(21-2)12-18(14)22-3/h4-12H,1-3H3", "smiles": "O=C(C=CC1=CC=C(OC)C=C1OC)C2=CC=C(OC)C=C2"}, {"compound_id": 3230903, "pref_name": "A-[(O-NITROPHENYL)AZO]BENZIMIDAZOLINE-&LT", "inchikey": "UJLHDEXRNCZGJN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12N6O3/c16-14(22)13(15-17-9-5-1-2-6-10(9)18-15)20-19-11-7-3-4-8-12(11)21(23)24/h1-8,13H,(H2,16,22)(H,17,18)", "smiles": "O=C(N)C(N=NC=1C=CC=CC1N(=O)=O)C2=NC=3C=CC=CC3N2"}, {"compound_id": 3204871, "pref_name": "JACOBINE N-OXIDE", "inchikey": "NKRQJWQYBNTAEV-SAJQNFQWSA-N", "inchi": "InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1", "smiles": "C[C@@H]1O[C@@]11C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3(=O)CC[C@@H](OC1=O)[C@@H]23"}, {"compound_id": 3229111, "pref_name": "1H-IMIDAZOLE-4-METHANOL, 5-METHYL-2-PHENYL-", "inchikey": "RUEBPOOTFCZRBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O/c1-8-10(7-14)13-11(12-8)9-5-3-2-4-6-9/h2-6,14H,7H2,1H3,(H,12,13)", "smiles": "Cc1c(CO)nc([nH]1)c1ccccc1"}, {"compound_id": 3246969, "pref_name": "4-CHLOROPHENYL ISOCYANATE", "inchikey": "ADAKRBAJFHTIEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H", "smiles": "Clc1ccc(cc1)N=C=O"}, {"compound_id": 3429846, "pref_name": "(4-TERT-BUTYLPHENYL)(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "OGJHYTCWTNBFGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25F3N2O/c1-21(2,3)17-9-7-16(8-10-17)20(28)27-13-11-26(12-14-27)19-6-4-5-18(15-19)22(23,24)25/h4-10,15H,11-14H2,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)N2CCN(CC2)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3259899, "pref_name": "N,N'-BIS(2-(((5-((DIMETHYLAMINO)METHYL)FURAN-2-YL)METHYL)SULFANYL)ETHYL)-2-NITROETHENE-1,1-DIAMINE", "inchikey": "VTVSRHZKBPARSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H35N5O4S2/c1-25(2)13-18-5-7-20(30-18)16-32-11-9-23-22(15-27(28)29)24-10-12-33-17-21-8-6-19(31-21)14-26(3)4/h5-8,15,23-24H,9-14,16-17H2,1-4H3", "smiles": "CN(C)CC1=CC=C(CSCCNC(NCCSCC2=CC=C(CN(C)C)O2)=C[N+]([O-])=O)O1"}, {"compound_id": 3446485, "pref_name": "2-(3'-CYCLOPROPOXY-3,5-DIFLUOROBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "HDMKCCZQFFZZNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F2N2O3/c22-17-10-13(12-3-1-4-15(9-12)28-14-6-7-14)11-18(23)19(17)25-20-16(21(26)27)5-2-8-24-20/h1-5,8-11,14H,6-7H2,(H,24,25)(H,26,27)", "smiles": "OC(=O)c1cccnc1Nc2c(F)cc(cc2F)c3cccc(OC4CC4)c3"}, {"compound_id": 3194262, "pref_name": "1,3-DIAMIDINOUREA DIHYDROCHLORIDE", "inchikey": "YGDJAFLUMLZTQA-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8N6O.2ClH/c4-1(5)8-3(10)9-2(6)7;;/h(H8,4,5,6,7,8,9,10);2*1H", "smiles": "Cl.Cl.O=C(NC(=N)N)NC(=N)N"}, {"compound_id": 3447566, "pref_name": "2-(2-CHLOROACETAMIDO)-3-(FURAN-2-YL)-N-(4-METHYLTHIAZOL-2-YL)-PROPANAMIDE", "inchikey": "VPAIKLAFTQFZMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClN3O3S/c1-8-7-21-13(15-8)17-12(19)10(16-11(18)6-14)5-9-3-2-4-20-9/h2-4,7,10H,5-6H2,1H3,(H,16,18)(H,15,17,19)", "smiles": "Cc1csc(NC(=O)C(Cc2occc2)NC(=O)CCl)n1"}, {"compound_id": 3430777, "pref_name": "N'-[(4-METHOXYPHENYL)METHYLENE]-2-[(4-PHENYL-5-PYRIDIN-4-YL-4H-1,2,4-TRIAZOL-3-YL)THIO]ACETOHYDRAZIDE ", "inchikey": "INPORLPVLUIAGE-MFKUBSTISA-N", "inchi": "InChI=1S/C23H20N6O2S/c1-31-20-9-7-17(8-10-20)15-25-26-21(30)16-32-23-28-27-22(18-11-13-24-14-12-18)29(23)19-5-3-2-4-6-19/h2-15H,16H2,1H3,(H,26,30)/b25-15+", "smiles": "COc1ccc(\\C=N\\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1"}, {"compound_id": 3458648, "pref_name": "2',3'-DIHYDROXY PROPYL PENTADECANOATE", "inchikey": "QSKPZDMBULYMDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h17,19-20H,2-16H2,1H3", "smiles": "CCCCCCCCCCCCCCC(=O)OCC(O)CO"}, {"compound_id": 3226658, "pref_name": "MCPA-2-ETHYLHEXYL", "inchikey": "IDGRPSMONFWWEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClO3/c1-4-6-7-14(5-2)11-21-17(19)12-20-16-9-8-15(18)10-13(16)3/h8-10,14H,4-7,11-12H2,1-3H3", "smiles": "CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C"}, {"compound_id": 3196848, "pref_name": "PROQUINAZID", "inchikey": "FLVBXVXXXMLMOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3", "smiles": "CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC"}, {"compound_id": 3233698, "pref_name": "PHOSPHONIC ACID, PENTYL-, DIPENTYL ESTER", "inchikey": "QMOMLBXAJYQNCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33O3P/c1-4-7-10-13-17-19(16,15-12-9-6-3)18-14-11-8-5-2/h4-15H2,1-3H3", "smiles": "CCCCCOP(=O)(CCCCC)OCCCCC"}, {"compound_id": 2321973, "pref_name": "OXYBATE", "inchikey": "SJZRECIVHVDYJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)", "smiles": "O=C(O)CCCO"}, {"compound_id": 3443837, "pref_name": "(E)-1,2-DI-P-TOLYLETHENE", "inchikey": "KINZBJFIDFZQCB-VAWYXSNFSA-N", "inchi": "InChI=1S/C16H16/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-12H,1-2H3/b12-11+", "smiles": "Cc1ccc(\\C=C\\c2ccc(C)cc2)cc1"}, {"compound_id": 3213115, "pref_name": "9,10-ANTHRACENEDIONE, 1,8-DIHYDROXY-4,5-BIS[HYDROXY(HYDROXYMETHYL)AMINO]-", "inchikey": "IWZOZLJGCSSZIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O8/c19-5-17(25)7-1-3-9(21)13-11(7)15(23)12-8(18(26)6-20)2-4-10(22)14(12)16(13)24/h1-4,19-22,25-26H,5-6H2", "smiles": "OCN(O)c1ccc(O)c2c1C(=O)c1c(ccc(O)c1C2=O)N(O)CO"}, {"compound_id": 3226722, "pref_name": "DIMETHYLBIS(2-((1-OXOOCTADECYL)OXY)ETHYL)AMMONIUM CHLORIDE", "inchikey": "NUCJYHHDSCEKQN-UHFFFAOYSA-M", "inchi": "InChI=1/C42H84NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-37-43(3,4)38-40-47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-40H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3212863, "pref_name": "DIMETHYL ETHYLSUCCINATE", "inchikey": "RZZLQHQXWZLBCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O4/c1-4-6(8(10)12-3)5-7(9)11-2/h6H,4-5H2,1-3H3", "smiles": "O=C(OC)CC(C(=O)OC)CC"}, {"compound_id": 2323703, "pref_name": "FLINDOKALNER", "inchikey": "ULYONBAOIMCNEH-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m0/s1", "smiles": "COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21"}, {"compound_id": 3435361, "pref_name": "3-(2-(4-(TRIFLUOROMETHYL)PHENOXY)ETHOXY)PHENYL DIMETHYLCARBAMATE", "inchikey": "JUPCKJLSFGMCOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18F3NO4/c1-22(2)17(23)26-16-5-3-4-15(12-16)25-11-10-24-14-8-6-13(7-9-14)18(19,20)21/h3-9,12H,10-11H2,1-2H3", "smiles": "CN(C)C(=O)Oc1cccc(OCCOc2ccc(cc2)C(F)(F)F)c1"}, {"compound_id": 3262215, "pref_name": "PREGNANEDIOL IV", "inchikey": "YWYQTGBBEZQBGO-ZVPCKFNKSA-N", "inchi": "InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "CC(O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3447056, "pref_name": "2-ETHOXYETHYL 3-((2-CHLOROTHIAZOL-5-YL)METHYLAMINO)-2-CYANOPENT-2-ENOATE", "inchikey": "YTSVKWDYXNPTLT-QXMHVHEDSA-N", "inchi": "InChI=1S/C14H18ClN3O3S/c1-3-12(17-8-10-9-18-14(15)22-10)11(7-16)13(19)21-6-5-20-4-2/h9,17H,3-6,8H2,1-2H3/b12-11-", "smiles": "CCOCCOC(=O)\\C(=C(\\CC)/NCc1cnc(Cl)s1)\\C#N"}, {"compound_id": 3261657, "pref_name": "9,10-ANTHRACENEDIONE, 1-[(2-HYDROXYETHYL)AMINO]-4-[(3-HYDROXYPROPYL)AMINO]-", "inchikey": "XWIBNOGPNKMAPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O4/c22-10-3-8-20-14-6-7-15(21-9-11-23)17-16(14)18(24)12-4-1-2-5-13(12)19(17)25/h1-2,4-7,20-23H,3,8-11H2", "smiles": "OCCCNc1ccc(NCCO)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3427462, "pref_name": "SCOPOLETIN", "inchikey": "RODXRVNMMDRFIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3", "smiles": "COc1cc2C=CC(=O)Oc2cc1O"}, {"compound_id": 3212612, "pref_name": "ANTAFENITE", "inchikey": "UPMCDOMOBNMTPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-7,10H,8H2", "smiles": "C1C(N=C2SC=CN12)c3ccccc3"}, {"compound_id": 3448036, "pref_name": "9-O-ETHYL-13-ETHYLBERBERRUBINE", "inchikey": "PSXYWKIWNLYYQJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H24NO4.ClH/c1-4-15-16-6-7-19(25-3)23(26-5-2)18(16)12-24-9-8-14-10-20-21(28-13-27-20)11-17(14)22(15)24;/h6-7,10-12H,4-5,8-9,13H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].CCOc1c(OC)ccc2c(CC)c3c4cc5OCOc5cc4CC[n+]3cc12"}, {"compound_id": 3249989, "pref_name": "1,4-BENZENEDICARBOXYLIC ACID, MONOMETHYL ESTER", "inchikey": "REIDAMBAPLIATC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)", "smiles": "COC(=O)c1ccc(cc1)C(=O)O"}, {"compound_id": 2319347, "pref_name": "MEPARFYNOL", "inchikey": "QXLPXWSKPNOQLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3", "smiles": "C#CC(C)(O)CC"}, {"compound_id": 3247245, "pref_name": "OCTANE, 1-FLUORO-", "inchikey": "DHIVLKMGKIZOHF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17F/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3", "smiles": "CCCCCCCCF"}, {"compound_id": 2125666, "pref_name": "ABT-102", "inchikey": "TYOYXJNGINZFET-GOSISDBHSA-N", "inchi": "InChI=1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m1/s1", "smiles": "CC(C)(C)c1ccc2c(c1)CC[C@H]2NC(=O)Nc1cccc2[nH]ncc12"}, {"compound_id": 3431393, "pref_name": "FLUBENDIAMIDE", "inchikey": "ZGNITFSDLCMLGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)", "smiles": "Cc1cc(ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CS(=O)(=O)C)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3261559, "pref_name": "1,3-DIMETHYLBUTYL 2-BUTENOATE", "inchikey": "VCLJLOIXTASTGU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-5-6-10(11)12-9(4)7-8(2)3/h5-6,8-9H,7H2,1-4H3", "smiles": "CC(C)CC(C)OC(=O)C=CC"}, {"compound_id": 3241220, "pref_name": "BENZENAMINE, 2-CHLORO-N,N-DIETHYL-4-NITRO-", "inchikey": "PCVJAZCSKCCKPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O2/c1-3-12(4-2)10-6-5-8(13(14)15)7-9(10)11/h5-7H,3-4H2,1-2H3", "smiles": "CCN(CC)c1c(Cl)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3255190, "pref_name": "3-AMINO-L-TYROSINE DIHYDROCHLORIDE MONOHYDRATE", "inchikey": "ITQBVYBSXFBTJX-QTPLPEIMSA-N", "inchi": "InChI=1/C9H12N2O3.2ClH.H2O/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;;;/h1-3,7,12H,4,10-11H2,(H,13,14);2*1H;1H2", "smiles": "Cl.Cl.O=C(O)C(N)CC1=CC=C(O)C(N)=C1.O"}, {"compound_id": 3205103, "pref_name": "1,2,4,9-TETRACHLORODIBENZOFURAN", "inchikey": "ZUYYTCCHKQGGOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-2-1-3-8-9(5)10-11(16)6(14)4-7(15)12(10)17-8/h1-4H", "smiles": "ClC1=C2OC3=CC=CC(Cl)=C3C2=C(Cl)C(Cl)=C1"}, {"compound_id": 2127952, "pref_name": "PX-12", "inchikey": "BPBPYQWMFCTCNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)", "smiles": "CCC(C)SSc1ncc[nH]1"}, {"compound_id": 3260766, "pref_name": "TITANIUM ACETYL ACETONATE", "inchikey": "RYSXWUYLAWPLES-SMVDYOEFSA-N", "inchi": "InChI=1S/4C5H8O2.Ti/c4*1-4(6)3-5(2)7;/h4*3,6H,1-2H3;/b4*4-3+;", "smiles": "C/C(=CC(=O)C)/O.C/C(=CC(=O)C)/O.C/C(=CC(=O)C)/O.C/C(=CC(=O)C)/O.[Ti]"}, {"compound_id": 3214582, "pref_name": "PENTAERYTHRITYL TETRAOCTANOATE", "inchikey": "OCKWAZCWKSMKNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C77H148O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-72H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3210677, "pref_name": "BUTYL 2-CYANO-3-(4-METHOXYPHENYL)-2-BUTENOATE", "inchikey": "NKBHDHWFTJYJSK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H19NO3/c1-4-5-10-20-16(18)15(11-17)12(2)13-6-8-14(19-3)9-7-13/h6-9H,4-5,10H2,1-3H3", "smiles": "N#CC(C(=O)OCCCC)=C(C1=CC=C(OC)C=C1)C"}, {"compound_id": 3202524, "pref_name": "DESMETRYN", "inchikey": "HCRWJJJUKUVORR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)", "smiles": "S(c1nc(nc(n1)NC(C)C)NC)C"}, {"compound_id": 3451079, "pref_name": "N-(2,5-DIMETHYLBENZYL)DODECANAMIDE", "inchikey": "VIAXWTPIIQIPKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35NO/c1-4-5-6-7-8-9-10-11-12-13-21(23)22-17-20-16-18(2)14-15-19(20)3/h14-16H,4-13,17H2,1-3H3,(H,22,23)", "smiles": "CCCCCCCCCCCC(=O)NCc1cc(C)ccc1C"}, {"compound_id": 3225439, "pref_name": "PROPANOYL CHLORIDE, 2,2-DICHLORO-", "inchikey": "IPKCHUGFUGHNRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3Cl3O/c1-3(5,6)2(4)7/h1H3", "smiles": "CC(Cl)(Cl)C(Cl)=O"}, {"compound_id": 3212035, "pref_name": "C18-ALKYL 3 ETHYL SULFATE", "inchikey": "UJPHQPUHBQRBKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-19-20-29-21-22-30-23-24-31-32(25,26)27/h2-24H2,1H3,(H,25,26,27)", "smiles": "OS(OCCOCCOCCOCCCCCCCCCCCCCCCCCC)(=O)=O"}, {"compound_id": 3205762, "pref_name": "ZINC MALEATE", "inchikey": "PKMTWMDBJHRDBM-ODZAUARKSA-N", "inchi": "InChI=1S/C4H4O4.Zn/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/b2-1-;", "smiles": "C(=CC(=O)O)C(=O)O.[Zn]"}, {"compound_id": 3204346, "pref_name": "1-METHYLNAPHTHALENE", "inchikey": "QPUYECUOLPXSFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3", "smiles": "Cc1cccc2ccccc12"}, {"compound_id": 3439424, "pref_name": "N-[5-(3-BROMO-BENZYLIDENE)-2-(4-FLUORO-PHENYL)-4-OXOTHIAZOLIDIN-3-YL]-BIPHENYL-4-CARBOXAMIDE", "inchikey": "YQCABXKVDUPYLV-ITYLOYPMSA-N", "inchi": "InChI=1S/C29H20BrFN2O2S/c30-24-8-4-5-19(17-24)18-26-28(35)33(29(36-26)23-13-15-25(31)16-14-23)32-27(34)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-18,29H,(H,32,34)/b26-18-", "smiles": "Fc1ccc(cc1)C2S\\C(=C/c3cccc(Br)c3)\\C(=O)N2NC(=O)c4ccc(cc4)c5ccccc5"}, {"compound_id": 3230810, "pref_name": "OCTINOXATE(2-ETHYLHEXYL CIS-4-METHOXYCINNAMATE)", "inchikey": "YBGZDTIWKVFICR-RAXLEYEMSA-N", "smiles": "O=C(OCC(CC)CCCC)/C=CC1=CC=C(OC)C=C1"}, {"compound_id": 3243153, "pref_name": "DIETHYLSTILBESTROL DIPROPIONATE", "inchikey": "VZMLEMYJUIIHNF-QURGRASLSA-N", "inchi": "InChI=1S/C24H28O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16H,5-8H2,1-4H3/b22-21+", "smiles": "CCC(=O)Oc1ccc(cc1)/C(=C(CC)/c1ccc(OC(=O)CC)cc1)/CC"}, {"compound_id": 3195500, "pref_name": "C14 ALCOHOL, PREDOMINATELY LINEAR 27 EO", "inchikey": "RUTQPJLOFJRTFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C68H138O28/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-70-17-19-72-21-23-74-25-27-76-29-31-78-33-35-80-37-39-82-41-43-84-45-47-86-49-51-88-53-55-90-57-59-92-61-63-94-65-67-96-68-66-95-64-62-93-60-58-91-56-54-89-52-50-87-48-46-85-44-42-83-40-38-81-36-34-79-32-30-77-28-26-75-24-22-73-20-18-71-16-14-69/h69H,2-68H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3219540, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[6-HYDROXY-2-(4-HYDROXYPHENYL)-4-OXOCHROMEN-3-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "YAMLHVHEXZXZKD-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)17-18(13(24)11-7-10(23)5-6-12(11)30-17)31-21-16(27)14(25)15(26)19(32-21)20(28)29/h1-7,14-16,19,21-23,25-27H,(H,28,29)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1cc(ccc1c1c(c(=O)c2cc(ccc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3212033, "pref_name": "FEPENTOLIC ACID", "inchikey": "WLRKCTKFKPVUQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O4/c1-2-3-6-9(13)11-8(12(15)16)5-4-7-10(11)14/h4-5,7,9,13-14H,2-3,6H2,1H3,(H,15,16)", "smiles": "CCCCC(O)c1c(O)cccc1C(O)=O"}, {"compound_id": 3443262, "pref_name": "ETHYL 2-(2-(3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)ACETAMIDO)ACETATE", "inchikey": "BLBXHMIQNCRJGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3O4/c1-3-22-14(20)8-16-13(19)9-18-12-7-5-4-6-11(12)17-10(2)15(18)21/h4-7H,3,8-9H2,1-2H3,(H,16,19)", "smiles": "CCOC(=O)CNC(=O)CN1C(=O)C(=Nc2ccccc12)C"}, {"compound_id": 3437001, "pref_name": "1-ACETYL-5-(4-BROMOPHENYL)-3-(4-MORPHOLINOPHENYL)-4, 5-DIHYDRO-1H-PYRAZOLE", "inchikey": "SDCVGQPYKXYYTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22BrN3O2/c1-15(26)25-21(17-2-6-18(22)7-3-17)14-20(23-25)16-4-8-19(9-5-16)24-10-12-27-13-11-24/h2-9,21H,10-14H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(Br)cc2)c3ccc(cc3)N4CCOCC4"}, {"compound_id": 3250829, "pref_name": "VERTONAL", "inchikey": "YJSUCBQWLKRPDL-IVZWLZJFSA-N", "inchi": "InChI=1S/C10H16O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,6,8-10H,5H2,1-3H3/t8-,9+,10+/m0/s1", "smiles": "C[C@@H]1CC(C)=C[C@H](C)[C@H]1C=O"}, {"compound_id": 3448472, "pref_name": "(Z)-(4-METHOXYPHENYL)(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "FJFKEXSTHOWYJL-MEFGMAGPSA-N", "inchi": "InChI=1S/C22H19F3N2O3/c1-28-18-10-7-15(8-11-18)21(27-29-2)19-6-4-3-5-16(19)14-30-20-12-9-17(13-26-20)22(23,24)25/h3-13H,14H2,1-2H3/b27-21-", "smiles": "CO\\N=C(\\c1ccc(OC)cc1)/c2ccccc2COc3ccc(cn3)C(F)(F)F"}, {"compound_id": 3460526, "pref_name": "N-(2-FLUOROPHENYL)-2-[(2-OXO-3-METHYL-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "WPFFMVWSGBKWMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14FN5O2S/c1-11-18(27)23-17-12-6-2-4-8-14(12)22-19(25(17)24-11)28-10-16(26)21-15-9-5-3-7-13(15)20/h2-9H,10H2,1H3,(H,21,26)", "smiles": "CC1=NN2C(=Nc3ccccc3C2=NC1=O)SCC(=O)Nc4ccccc4F"}, {"compound_id": 3433678, "pref_name": "2,5-DICHLORO-N-(16-OXOAZACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "INBDNMXFBQALLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32Cl2N2O3S/c22-17-13-14-19(23)20(16-17)29(27,28)25-18-10-7-5-3-1-2-4-6-8-12-21(26)24-15-9-11-18/h13-14,16,18,25H,1-12,15H2,(H,24,26)", "smiles": "Clc1ccc(Cl)c(c1)S(=O)(=O)NC2CCCCCCCCCCC(=O)NCCC2"}, {"compound_id": 3438961, "pref_name": "2-(6-OXO-1,6-DIHYDROPYRIDAZIN-3-YLOXY)BENZOIC ACID", "inchikey": "BKCARZASOHQLJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2O4/c14-9-5-6-10(13-12-9)17-8-4-2-1-3-7(8)11(15)16/h1-6H,(H,12,14)(H,15,16)", "smiles": "OC(=O)c1ccccc1OC2=NNC(=O)C=C2"}, {"compound_id": 3224961, "pref_name": "6-(1-METHYLETHYL)QUINOLINE", "inchikey": "NKCQEIXYLHACJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12/h3-9H,1-2H3", "smiles": "CC(C)c1ccc2ncccc2c1"}, {"compound_id": 3229093, "pref_name": "CALCIUM BIS[(R)-2-[(2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)AMINO]ETHANE-1-SULPHONATE]", "inchikey": "BSTCGMAEJATNRU-UAIGZDOSSA-L", "inchi": "InChI=1/2C8H17NO6S.Ca/c2*1-8(2,5-10)6(11)7(12)9-3-4-16(13,14)15;/h2*6,10-11H,3-5H2,1-2H3,(H,9,12)(H,13,14,15);/q;;+2/p-2", "smiles": "[Ca+2].O=C(NCCS(=O)(=O)[O-])C(O)C(C)(C)CO.O=C(NCCS(=O)(=O)[O-])C(O)C(C)(C)CO"}, {"compound_id": 3240054, "pref_name": "ETHYL 3-OXOPIPERIDINE-4-CARBOXYLATE HYDROCHLORIDE", "inchikey": "VMVUBCKFICINHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO3.ClH/c1-2-12-8(11)6-3-4-9-5-7(6)10;/h6,9H,2-5H2,1H3;1H", "smiles": "Cl.O=C(OCC)C1C(=O)CNCC1"}, {"compound_id": 3244827, "pref_name": "26-(4-NONYLPHENOXY)-3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL", "inchikey": "FBWNMEQMRUMQSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3", "smiles": "CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1"}, {"compound_id": 3444997, "pref_name": "1-(4-((E)-3-PHENYLACRYLOYL)PHENYL)-3,4-DIBROMO-1HPYRROLE-2,5-DIONE", "inchikey": "JESTYMNHELXYDG-IZZDOVSWSA-N", "inchi": "InChI=1S/C19H11Br2NO3/c20-16-17(21)19(25)22(18(16)24)14-9-7-13(8-10-14)15(23)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+", "smiles": "BrC1=C(Br)C(=O)N(C1=O)c2ccc(cc2)C(=O)\\C=C\\c3ccccc3"}, {"compound_id": 3450706, "pref_name": "(E)-3-(3,4-DIMETHOXYPHENYL)-1-P-TOLYLPROP-2-EN-1-ONE", "inchikey": "CVKZUSHLSUSKTM-UXBLZVDNSA-N", "inchi": "InChI=1S/C18H18O3/c1-13-4-8-15(9-5-13)16(19)10-6-14-7-11-17(20-2)18(12-14)21-3/h4-12H,1-3H3/b10-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(C)cc2)cc1OC"}, {"compound_id": 3260914, "pref_name": "1-HYDROXY-4-SULPHONATONAPHTHALENE-2-DIAZONIUM, SODIUM SALT", "inchikey": "FQWQNAFHLYNZMF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6N2O4S.Na/c11-12-8-5-9(17(14,15)16)6-3-1-2-4-7(6)10(8)13;/h1-5H,(H-,13,14,15,16);/q;+1", "smiles": "[Na+].Oc1c(cc(c2ccccc12)S(=O)(=O)[O-])[N+]#N"}, {"compound_id": 3439350, "pref_name": "2-(5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-1H-1,2,3-TRIAZOL-1-YL)ETHANOL", "inchikey": "AALMJYRTAANXKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl3N3O/c17-11-3-1-10(2-4-11)16-15(20-21-22(16)7-8-23)13-6-5-12(18)9-14(13)19/h1-6,9,23H,7-8H2", "smiles": "OCCn1nnc(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3"}, {"compound_id": 3261995, "pref_name": "1,2,3,6,7,8,11,12-OCTAHYDROBENZO(E)PYREN-9(10H)-ONE", "inchikey": "UIJOUFUKJPLQEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O/c21-17-9-3-7-15-14-6-1-4-12-10-11-13-5-2-8-16(20(15)17)19(13)18(12)14/h10-11H,1-9H2", "smiles": "O=C1CCCc2c3CCCc4ccc5CCCc(c12)c5c34"}, {"compound_id": 3252706, "pref_name": "DIBENZOFURAN, 1,3,6-TRICHLORO-8-METHYL-", "inchikey": "GMEQDJYQPZMHRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl3O/c1-6-2-8-12-9(15)4-7(14)5-11(12)17-13(8)10(16)3-6/h2-5H,1H3", "smiles": "Cc1cc(Cl)c2oc3cc(Cl)cc(Cl)c3c2c1"}, {"compound_id": 3457492, "pref_name": "2,5-DIHYDROXY-3-NONYLCYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "VEDJQIBXAVLFEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O4/c1-2-3-4-5-6-7-8-9-11-14(18)12(16)10-13(17)15(11)19/h10,16,19H,2-9H2,1H3", "smiles": "CCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O"}, {"compound_id": 3429316, "pref_name": "2,4-DIOXOHEXAHYDRO-1,3,5-TRIAZINE", "inchikey": "YTFXKURWTLWPKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3O2/c7-2-4-1-5-3(8)6-2/h1H2,(H3,4,5,6,7,8)", "smiles": "O=C1NCNC(=O)N1"}, {"compound_id": 3453874, "pref_name": "4-PENTENYL(S)-(-)-2-[N-(1H-IMIDAZOL-1-YLCARBONYL)METHYLAMINO]BUTANOATE", "inchikey": "RSRVVKZOXCYALY-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H21N3O3/c1-4-6-7-10-20-13(18)12(5-2)16(3)14(19)17-9-8-15-11-17/h4,8-9,11-12H,1,5-7,10H2,2-3H3/t12-/m0/s1", "smiles": "CC[C@H](N(C)C(=O)n1ccnc1)C(=O)OCCCC=C"}, {"compound_id": 3237961, "pref_name": "1-PROPYL-1H-PYRROLE-2,5-DIONE", "inchikey": "DABFKTHTXOELJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c1-2-5-8-6(9)3-4-7(8)10/h3-4H,2,5H2,1H3", "smiles": "CCCN1C(=O)C=CC1=O"}, {"compound_id": 3437415, "pref_name": "2-(4-CHLOROPHENYLIMINO)-5-(4-HYDROXY-3-METHOXYBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "DJQPYOSQXAQHPT-DHDCSXOGSA-N", "inchi": "InChI=1S/C17H13ClN2O3S/c1-23-14-8-10(2-7-13(14)21)9-15-16(22)20-17(24-15)19-12-5-3-11(18)4-6-12/h2-9,21H,1H3,(H,19,20,22)/b15-9-", "smiles": "COc1cc(\\C=C\\2/S\\C(=N\\c3ccc(Cl)cc3)\\NC2=O)ccc1O"}, {"compound_id": 3257320, "pref_name": "DISODIUM 5,5'-[SULPHONYLBIS(3,1-PHENYLENEAZO)]BIS[6-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONATE]", "inchikey": "ZKNJKWWEUXLGNN-UHFFFAOYSA-L", "inchi": "InChI=1/C32H24N6O10S3.2Na/c33-25-9-7-17-11-23(50(43,44)45)15-27(39)29(17)31(25)37-35-19-3-1-5-21(13-19)49(41,42)22-6-2-4-20(14-22)36-38-32-26(34)10-8-18-12-24(51(46,47)48)16-28(40)30(18)32;;/h1-16,39-40H,33-34H2,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC3=CC=CC(=C3)S(=O)(=O)C=4C=CC=C(N=NC5=C(N)C=CC6=CC(=CC(O)=C65)S(=O)(=O)[O-])C4)=C1"}, {"compound_id": 2124026, "pref_name": "FLUOXYMESTERONE", "inchikey": "YLRFCQOZQXIBAB-RBZZARIASA-N", "inchi": "InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1", "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"}, {"compound_id": 3248022, "pref_name": "ALOIN B", "inchikey": "AFHJQYHRLPMKHU-WEZNYRQKSA-N", "inchi": "InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12"}, {"compound_id": 3228512, "pref_name": "PROPANENITRILE, 3-[[4-[(5-NITRO-2-THIAZOLYL)AZO]PHENYL](3-PHENYLPROPYL)AMINO]-", "inchikey": "FOQLIEMCOIMRME-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N6O2S/c22-13-5-15-26(14-4-8-17-6-2-1-3-7-17)19-11-9-18(10-12-19)24-25-21-23-16-20(30-21)27(28)29/h1-3,6-7,9-12,16H,4-5,8,14-15H2/b25-24-", "smiles": "[O-][N+](=O)c1cnc(s1)N=Nc1ccc(cc1)N(CCCc1ccccc1)CCC#N"}, {"compound_id": 2127358, "pref_name": "MICAFUNGIN", "inchikey": "PIEUQSKUWLMALL-YABMTYFHSA-N", "inchi": "InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1", "smiles": "CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1"}, {"compound_id": 3207549, "pref_name": "2-(TETRAHYDROFURFURYLOXY)TETRAHYDROPYRAN", "inchikey": "XXNUDHUOMVIIFN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O3/c1-2-6-12-10(5-1)13-8-9-4-3-7-11-9/h9-10H,1-8H2", "smiles": "O1CCCCC1OCC2OCCC2"}, {"compound_id": 3241368, "pref_name": "2-CHLORO-4-TRIFLUOROMETHYLANILINE", "inchikey": "MBBUTABXEITVNY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5ClF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2", "smiles": "FC(F)(F)C1=CC=C(N)C(Cl)=C1"}, {"compound_id": 3198847, "pref_name": "METHYL-3-MERCAPTOBUTANOATE", "inchikey": "BHDKXXOGPCSBQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2S/c1-4(8)3-5(6)7-2/h4,8H,3H2,1-2H3", "smiles": "CC(CC(=O)OC)S"}, {"compound_id": 3254132, "pref_name": "5-HYDROXY-RILUZOLE", "inchikey": "ABPVPMBDUVEIQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F3N2O2S/c9-8(10,11)15-5-2-6-3(1-4(5)14)13-7(12)16-6/h1-2,14H,(H2,12,13)", "smiles": "c1c2c(cc(c1O)OC(F)(F)F)sc(=N)[nH]2"}, {"compound_id": 3260640, "pref_name": "P,P',P''-(1-PROPANYL-3-YLIDENE)TRIPHENOL", "inchikey": "GRAGBWDYQWZYKP-UHFFFAOYSA-N", "inchi": "InChI=1/C21H20O3/c22-18-8-1-15(2-9-18)3-14-21(16-4-10-19(23)11-5-16)17-6-12-20(24)13-7-17/h1-2,4-13,21-24H,3,14H2", "smiles": "OC1=CC=C(C=C1)CCC(C2=CC=C(O)C=C2)C3=CC=C(O)C=C3"}, {"compound_id": 3428840, "pref_name": "2-(4-((3-BUTYL-5-(2-(METHOXYCARBONYL)BENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "NPVUAKHFWZHUPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30N4O5S/c1-3-4-13-26-32-33-30(40-19-21-9-5-6-10-23(21)29(38)39-2)34(26)18-20-14-16-22(17-15-20)31-27(35)24-11-7-8-12-25(24)28(36)37/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,31,35)(H,36,37)", "smiles": "CCCCc1nnc(SCc2ccccc2C(=O)OC)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3222183, "pref_name": "ACETAMIDE, N-[2-[(2,6-DICYANO-4-NITROPHENYL)AZO]-5-(DIPROPYLAMINO)PHENYL]-", "inchikey": "BRFLEIZLMZUSSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N7O3/c1-4-8-28(9-5-2)18-6-7-20(21(12-18)25-15(3)30)26-27-22-16(13-23)10-19(29(31)32)11-17(22)14-24/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,25,30)/b27-26+", "smiles": "CCCN(CCC)c1cc(NC(=O)C)c(cc1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])C#N"}, {"compound_id": 3201072, "pref_name": "2-NAPHTHALENEACETALDEHYDE, 5,6,7,8-TETRAHYDRO-", "inchikey": "FQLQZBMPYBYGRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h5-6,8-9H,1-4,7H2", "smiles": "O=CCc1ccc2CCCCc2c1"}, {"compound_id": 3253329, "pref_name": "1-(3,4-DICHLOROPHENYL)-3-[3-[(TRIFLUOROMETHYL)THIO]PHENYL]UREA", "inchikey": "HMYXMPYYJLJTFD-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9Cl2F3N2OS/c15-11-5-4-9(7-12(11)16)21-13(22)20-8-2-1-3-10(6-8)23-14(17,18)19/h1-7H,(H2,20,21,22)", "smiles": "O=C(NC=1C=CC=C(SC(F)(F)F)C1)NC2=CC=C(Cl)C(Cl)=C2"}, {"compound_id": 3206914, "pref_name": "4-AMINO-2,4'-DICHLOROBENZOPHENONE", "inchikey": "WIXSUPUXSXRDEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl2NO/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(16)7-12(11)15/h1-7H,16H2", "smiles": "Nc1cc(Cl)c(cc1)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3444705, "pref_name": "[5-(3,5-DIMETHYL-1H-PYRAZOL-1-YLMETHYL)-1,3,4-THIADIAZOL-2-YL]-(4-NITROPHENYL)AMINE", "inchikey": "YCBKWQRIUHGZFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N6O2S/c1-9-7-10(2)19(18-9)8-13-16-17-14(23-13)15-11-3-5-12(6-4-11)20(21)22/h3-7H,8H2,1-2H3,(H,15,17)", "smiles": "Cc1cc(C)n(Cc2nnc(Nc3ccc(cc3)[N+](=O)[O-])s2)n1"}, {"compound_id": 3238137, "pref_name": "FURO[3',4':6,7]NAPHTHO[2,3-D]-1,3-DIOXOL-6(5AH)-ONE, 5,8,8A,9-TETRAHYDRO-9-[[4,6-O-(PHENYLMETHYLENE)-\u00df-D-GLUCOPYRANOSYL]OXY]-5-(3,4,5-TRIMETHOXYPHENYL)-, [5R-(5A,5A\u00df,8AA,9A)]-", "inchikey": "SBPPWJIDARICBS-QKFAOQDPSA-N", "inchi": "InChI=1S/C35H36O13/c1-39-23-9-17(10-24(40-2)31(23)41-3)26-18-11-21-22(45-15-44-21)12-19(18)30(20-13-42-33(38)27(20)26)47-35-29(37)28(36)32-25(46-35)14-43-34(48-32)16-7-5-4-6-8-16/h4-12,20,25-30,32,34-37H,13-15H2,1-3H3/t20-,25?,26+,27-,28?,29?,30-,32?,34?,35?/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC4OC5COC(OC5C(O)C4O)c6ccccc6)c7cc8OCOc8cc27"}, {"compound_id": 3223608, "pref_name": "3-PYRIDINEACETIC ACID", "inchikey": "WGNUNYPERJMVRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)", "smiles": "C1=CC(=CN=C1)CC(=O)O"}, {"compound_id": 3236472, "pref_name": "13,14-DIHYDRO-15-KETO PROSTAGLANDIN J2", "inchikey": "GCYWVCQBMLYQGZ-BFVRRIQPSA-N", "inchi": "InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-/t16-,18+/m0/s1", "smiles": "CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O"}, {"compound_id": 3194074, "pref_name": "ISOCYANIC ACID, M-(FLUOROSULFONYL)PHENYL ESTER", "inchikey": "MXNBVYUXLFKJKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4FNO3S/c8-13(11,12)7-3-1-2-6(4-7)9-5-10/h1-4H", "smiles": "FS(=O)(=O)c1cccc(c1)N=C=O"}, {"compound_id": 3196696, "pref_name": "C12 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 10 EO", "inchikey": "SLIMOGYNUYUWFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H72O14/c1-2-3-4-5-6-7-8-9-10-11-13-40-15-17-42-19-21-44-23-25-46-27-29-48-31-32-49-30-28-47-26-24-45-22-20-43-18-16-41-14-12-36(39)50-34-35(38)33-37/h35,37-38H,2-34H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3232637, "pref_name": "1,2-BENZENEDIAMINE, N-METHYL-N'-(2,4,6-TRINITROPHENYL)-", "inchikey": "WGXBBJVLCHXIPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N5O6/c1-14-9-4-2-3-5-10(9)15-13-11(17(21)22)6-8(16(19)20)7-12(13)18(23)24/h2-7,14-15H,1H3", "smiles": "CNc1c(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])cccc1"}, {"compound_id": 3442353, "pref_name": "(3,4-DICHLOROPHENYL)(DIMETHOXYPHOSPHORYL)METHYL 2-(3-(TRIFLUOROMETHYL)PHENOXY)ACETATE", "inchikey": "MRFLNAJRPHKGLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2F3O6P/c1-26-30(25,27-2)17(11-6-7-14(19)15(20)8-11)29-16(24)10-28-13-5-3-4-12(9-13)18(21,22)23/h3-9,17H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(c1)C(F)(F)F)c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3211065, "pref_name": "2-METHOXY-3,5-DIMETHYLCYCLOPENT-2-EN-1-ONE", "inchikey": "IMXXGEZPPYRXAP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O2/c1-5-4-6(2)8(10-3)7(5)9/h5H,4H2,1-3H3", "smiles": "O=C1C(OC)=C(C)CC1C"}, {"compound_id": 3225504, "pref_name": "2-METHYLPENTANE-1,5-DIYL DIISOCYANATE", "inchikey": "AHBNSOZREBSAMG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12N2O2/c1-8(5-10-7-12)3-2-4-9-6-11/h8H,2-5H2,1H3", "smiles": "O=C=NCCCC(C)CN=C=O"}, {"compound_id": 3221984, "pref_name": "4-[[4-[[1-[[(2,4-DIMETHOXYPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]PHENYL]AZO]BENZENESULPHONIC ACID", "inchikey": "UNJKOJFODAGWEV-UHFFFAOYSA-N", "inchi": "InChI=1/C24H23N5O7S/c1-15(30)23(24(31)25-21-13-10-19(35-2)14-22(21)36-3)29-28-17-6-4-16(5-7-17)26-27-18-8-11-20(12-9-18)37(32,33)34/h4-14,23H,1-3H3,(H,25,31)(H,32,33,34)", "smiles": "O=C(NC1=CC=C(OC)C=C1OC)C(N=NC2=CC=C(N=NC3=CC=C(C=C3)S(=O)(=O)O)C=C2)C(=O)C"}, {"compound_id": 3242665, "pref_name": "SILVEX, TRIISOPROPANOLAMINE SALT", "inchikey": "GCRPYRGGTDLAOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21NO3/c1-7(4-11)10(8(2)5-12)9(3)6-13/h7-9,11-13H,4-6H2,1-3H3", "smiles": "CC(CO)[NH+](C(C)CO)C(C)CO.CC(Oc1cc(Cl)c(Cl)cc1Cl)C([O-])=O"}, {"compound_id": 3433884, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(3-METHYL-BENZYLIDENE)-HYDRAZIDE", "inchikey": "SBEMTVRWLANCCJ-SRZZPIQSSA-N", "inchi": "InChI=1S/C20H20N4O2/c1-4-24-12-17(18(25)16-9-8-14(3)22-19(16)24)20(26)23-21-11-15-7-5-6-13(2)10-15/h5-12H,4H2,1-3H3,(H,23,26)/b21-11+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2cccc(C)c2)C(=O)c3ccc(C)nc13"}, {"compound_id": 2318903, "pref_name": "CAPMATINIB HYDROCHLORIDE", "inchikey": "COWBUPJEEDYWKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17FN6O.2ClH.H2O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20;;;/h2-9,11-13H,10H2,1H3,(H,25,31);2*1H;1H2", "smiles": "CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F.Cl.Cl.O"}, {"compound_id": 3428343, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-2,5-DIOXO-3-(1H-TETRAZOL-5-YLMETHYL)-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "SKNMDFCVYBECQT-STZFKDTASA-N", "inchi": "InChI=1S/C26H32N8O4/c1-4-6-8-23-27-15-20(33(23)16-18-9-11-19(12-10-18)25(36)38-3)14-21-24(35)32(13-7-5-2)26(37)34(21)17-22-28-30-31-29-22/h9-12,14-15H,4-8,13,16-17H2,1-3H3,(H,28,29,30,31)/b21-14-", "smiles": "CCCCN1C(=O)N(Cc2nn[nH]n2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3224212, "pref_name": "DISODIUM 1-PHENYL-3-[[4-[(THIAZOL-2-YLAMINO)SULPHONYL]PHENYL]AMINO]PROPANE-1,3-DISULPHONATE", "inchikey": "JXLABHNSZRWXMA-UHFFFAOYSA-L", "inchi": "InChI=1/C18H19N3O8S4.2Na/c22-31(23,21-18-19-10-11-30-18)15-8-6-14(7-9-15)20-17(33(27,28)29)12-16(32(24,25)26)13-4-2-1-3-5-13;;/h1-11,16-17,20H,12H2,(H,19,21)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C(NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2)CC(C=3C=CC=CC3)S(=O)(=O)[O-]"}, {"compound_id": 3253464, "pref_name": "6-METHYL-5-HEPTEN-2-ONE", "inchikey": "UHEPJGULSIKKTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3", "smiles": "CC(C)=CCCC(C)=O"}, {"compound_id": 3242854, "pref_name": "TRIMETHYL[1-METHYL-2-[(1-OXOALLYL)OXY]ETHYL]AMMONIUM METHYL SULPHATE", "inchikey": "MXUSWWKXIPNEQJ-UHFFFAOYSA-M", "inchi": "InChI=1/C9H18NO2.CH4O4S/c1-6-9(11)12-7-8(2)10(3,4)5;1-5-6(2,3)4/h6,8H,1,7H2,2-5H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=C(OCC(C)[N+](C)(C)C)C=C.O=S(=O)([O-])OC"}, {"compound_id": 3220473, "pref_name": "(Z)-N-(2-AMINOETHYL)-N-(2-HYDROXYETHYL)-9-OCTADECENAMIDE", "inchikey": "ZCIHUYWGDQQFCS-KTKRTIGZSA-N", "inchi": "InChI=1/C22H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24(19-18-23)20-21-25/h9-10,25H,2-8,11-21,23H2,1H3", "smiles": "O=C(N(CCO)CCN)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3210604, "pref_name": "3,5(OR 3,6)-DIMETHYL-7(OR 8)-(1-METHYLETHYL)BICYCLO[2.2.2]OCT-5-ENE-2-CARBALDEHYDE", "inchikey": "JPGDNEGNDDOOLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-9(2)13-6-11-5-12(8-15)14(13,4)7-10(11)3/h8-9,12-13H,5-7H2,1-4H3", "smiles": "CC(C)C1CC2=C(C)CC1(C)C(C2)C=O"}, {"compound_id": 3444822, "pref_name": "TERT-BUTYL 2-((3-HYDROXY-4-METHOXYBENZYL)(PHENETHYL)AMINO)ACETATE", "inchikey": "QIASRVFIYLFUOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29NO4/c1-22(2,3)27-21(25)16-23(13-12-17-8-6-5-7-9-17)15-18-10-11-20(26-4)19(24)14-18/h5-11,14,24H,12-13,15-16H2,1-4H3", "smiles": "COc1ccc(CN(CCc2ccccc2)CC(=O)OC(C)(C)C)cc1O"}, {"compound_id": 3440204, "pref_name": "2-[2-(5-AMINO-(1,3,4)THIADIAZOL-2-YLSULFANYLMETHYL)PHENYL]-3-METHOXYACRYLIC ACID METHYL ESTER", "inchikey": "HVMNGOUSOZOWDC-YRNVUSSQSA-N", "inchi": "InChI=1S/C14H15N3O3S2/c1-19-7-11(12(18)20-2)10-6-4-3-5-9(10)8-21-14-17-16-13(15)22-14/h3-7H,8H2,1-2H3,(H2,15,16)/b11-7+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CSc2nnc(N)s2"}, {"compound_id": 3218836, "pref_name": "6-CHLORO-9\u00df,10A-PREGNA-4,6-DIENE-3,20-DIONE", "inchikey": "HSPLPABFDZTFJB-OAYGGAORSA-N", "inchi": "InChI=1/C21H27ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h10-11,14-17H,4-9H2,1-3H3", "smiles": "O=C1C=C2C(Cl)=CC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1"}, {"compound_id": 3216404, "pref_name": "AMMONIUM 2-[(2-HYDROXYETHYL)(1-OXOOCTADECYL)AMINO]ETHYL] MALEATE", "inchikey": "ADLXKXIDPBSDJR-VHEBQXMUSA-N", "inchi": "InChI=1S/C26H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27(20-22-28)21-23-33-26(32)19-18-25(30)31/h18-19,28H,2-17,20-23H2,1H3,(H,30,31)/b19-18+", "smiles": "N.CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCOC(=O)C=CC(O)=O"}, {"compound_id": 3252463, "pref_name": "PHOSPHONIC ACID, [[(2-HYDROXYETHYL)IMINO]BIS(METHYLENE)]BIS-", "inchikey": "YAWYUSRBDMEKHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H13NO7P2/c6-2-1-5(3-13(7,8)9)4-14(10,11)12/h6H,1-4H2,(H2,7,8,9)(H2,10,11,12)", "smiles": "OCCN(CP(=O)(O)O)CP(=O)(O)O"}, {"compound_id": 3194175, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 12 EO", "inchikey": "LAHYRVKTBDEJGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H86O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-37-39-54-41-42-55-40-38-53-36-34-51-32-30-49-28-26-47-24-22-45-20-18-43/h43H,2-42H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3436008, "pref_name": "3-(2-METHOXYPHENYL)-5-(2,6-DIMETHYLPHENYL)AMINO-6-(2,6-DIMETHYLPHENYL)THIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "BHQBDHGNPMREFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N4O2S2/c1-16-10-8-11-17(2)22(16)29-27-30-25-24(26(33)32(27)23-18(3)12-9-13-19(23)4)36-28(35)31(25)20-14-6-7-15-21(20)34-5/h6-15H,1-5H3,(H,29,30)", "smiles": "COc1ccccc1N2C(=S)SC3=C2N=C(Nc4c(C)cccc4C)N(C3=O)c5c(C)cccc5C"}, {"compound_id": 3245557, "pref_name": "BENZENE, [1-(4-ETHYLPHENYL)ETHYL](1-PHENYLETHYL)-", "inchikey": "MPQIOAJJRCPJPV-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-4-20-14-16-22(17-15-20)19(3)24-13-9-8-12-23(24)18(2)21-10-6-5-7-11-21/h5-19H,4H2,1-3H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2C(C3=CC=C(C=C3)CC)C)C"}, {"compound_id": 3226555, "pref_name": "[3-(ALLYLOXY)-2-HYDROXYPROPYL]UREA", "inchikey": "JRNDWNUDOSYYQX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14N2O3/c1-2-3-12-5-6(10)4-9-7(8)11/h2,6,10H,1,3-5H2,(H3,8,9,11)", "smiles": "O=C(N)NCC(O)COCC=C"}, {"compound_id": 3199465, "pref_name": "CHROMIC ACID", "inchikey": "KRVSOGSZCMJSLX-UHFFFAOYSA-L", "inchi": "InChI=1/Cr.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2/rCrH2O4/c2-1(3,4)5/h2-3H", "smiles": "O[Cr](=O)(=O)O"}, {"compound_id": 3200248, "pref_name": "BENZENEPENTANOL", "inchikey": "DPZMVZIQRMVBBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2", "smiles": "OCCCCCc1ccccc1"}, {"compound_id": 3221509, "pref_name": "2,2'-(NAPHTHALENE-1,4-DIYL)BIS(5-(1,1'-BIPHENYL)-4-YL-1,3,4-OXADIAZOLE)", "inchikey": "PCFFWUSPULMRMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H24N4O2/c1-3-9-25(10-4-1)27-15-19-29(20-16-27)35-39-41-37(43-35)33-23-24-34(32-14-8-7-13-31(32)33)38-42-40-36(44-38)30-21-17-28(18-22-30)26-11-5-2-6-12-26/h1-24H", "smiles": "o1c(nnc1c1ccc(c2nnc(o2)c2ccc(cc2)c2ccccc2)c2ccccc12)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3226437, "pref_name": "METHANAMINE, N-(PHENYLMETHYLENE)-", "inchikey": "HXTGGPKOEKKUQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N/c1-9-7-8-5-3-2-4-6-8/h2-7H,1H3", "smiles": "CN=Cc1ccccc1"}, {"compound_id": 3207239, "pref_name": "1,3-PROPANEDIAMINE, N'-[3-[(3-AMINOPROPYL)AMINO]PROPYL]-N,N-DIMETHYL-", "inchikey": "OYEMOASLKDSYHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H28N4/c1-15(2)11-5-10-14-9-4-8-13-7-3-6-12/h13-14H,3-12H2,1-2H3", "smiles": "CN(C)CCCNCCCNCCCN"}, {"compound_id": 3431376, "pref_name": "4-(CYCLOHEXYLMETHYL)-6-(4-FLUOROPHENYL)-2-(PYRIDIN-3-YLMETHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "TYOHABJIXOLDDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26FN5O/c27-21-10-8-20(9-11-21)22-12-13-23-25(31-22)32(17-18-5-2-1-3-6-18)26(33)24(30-23)29-16-19-7-4-14-28-15-19/h4,7-15,18H,1-3,5-6,16-17H2,(H,29,30)", "smiles": "Fc1ccc(cc1)c2ccc3N=C(NCc4cccnc4)C(=O)N(CC5CCCCC5)c3n2"}, {"compound_id": 3433487, "pref_name": "(E)-METHYL 2-CYANO-3-((DIBUTOXYPHOSPHORYL)(PHENYL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "KTFDVRXYLFITBX-CZIZESTLSA-N", "inchi": "InChI=1S/C21H31N2O5PS/c1-5-7-14-27-29(25,28-15-8-6-2)19(17-12-10-9-11-13-17)23-20(30-4)18(16-22)21(24)26-3/h9-13,19,23H,5-8,14-15H2,1-4H3/b20-18+", "smiles": "CCCCOP(=O)(OCCCC)C(N\\C(=C(\\C#N)/C(=O)OC)\\SC)c1ccccc1"}, {"compound_id": 3218516, "pref_name": "OCTADECANOIC ACID, ISOOCTYL ESTER", "inchikey": "SJIDAAGFCNIAJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(27)28-24-21-18-19-22-25(2)3/h25H,4-24H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C"}, {"compound_id": 3258322, "pref_name": "C13 ALCOHOL, 8 EO 1 T-BUO", "inchikey": "SYMHDWWLCNOYIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O10/c1-33(2,3)43-17-14-12-10-8-6-4-5-7-9-11-13-16-35-19-21-37-23-25-39-27-29-41-31-32-42-30-28-40-26-24-38-22-20-36-18-15-34/h34H,4-32H2,1-3H3", "smiles": "CC(C)(C)OCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3451928, "pref_name": "(2E)-N-(4-METHOXYBENZYL)-3-(1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL)ACRYLAMIDE", "inchikey": "YZQUDGCNEXBGRE-FMIVXFBMSA-N", "inchi": "InChI=1S/C25H22N4O2/c1-31-23-10-7-19(8-11-23)17-27-24(30)12-9-21-18-29(22-5-3-2-4-6-22)28-25(21)20-13-15-26-16-14-20/h2-16,18H,17H2,1H3,(H,27,30)/b12-9+", "smiles": "COc1ccc(CNC(=O)\\C=C\\c2cn(nc2c3ccncc3)c4ccccc4)cc1"}, {"compound_id": 3435229, "pref_name": "N5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-N3-METHYL-1H-PYRAZOLE-3,5-DICARBOXAMIDE", "inchikey": "JLLGNGRAUSBFEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18Cl2N6O3/c1-10-7-11(21)8-12(18(29)23-2)16(10)26-20(31)15-9-14(19(30)24-3)27-28(15)17-13(22)5-4-6-25-17/h4-9H,1-3H3,(H,23,29)(H,24,30)(H,26,31)", "smiles": "CNC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC)n(n1)c3ncccc3Cl"}, {"compound_id": 3258557, "pref_name": "TRIDECAN-5-ONE", "inchikey": "VCTJSLKBPLOIOT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O/c1-3-5-7-8-9-10-12-13(14)11-6-4-2/h3-12H2,1-2H3", "smiles": "O=C(CCCC)CCCCCCCC"}, {"compound_id": 3237201, "pref_name": "N-(2,4-DIOXO-4-(PHENYLAMINO)BUTYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "VVTRPYGBBSGKPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N2O4/c24-17(12-20(26)23-16-8-2-1-3-9-16)13-22-21(27)18-10-14-6-4-5-7-15(14)11-19(18)25/h1-11,25H,12-13H2,(H,22,27)(H,23,26)", "smiles": "Oc1cc2c(cccc2)cc1C(=O)NCC(=O)CC(=O)Nc1ccccc1"}, {"compound_id": 3459758, "pref_name": "N-(4-(2-AMINOTHIAZOL-4-YL)PHENYL)BENZAMIDE", "inchikey": "WNMRWBLANCRRGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3OS/c17-16-19-14(10-21-16)11-6-8-13(9-7-11)18-15(20)12-4-2-1-3-5-12/h1-10H,(H2,17,19)(H,18,20)", "smiles": "Nc1nc(cs1)c2ccc(NC(=O)c3ccccc3)cc2"}, {"compound_id": 3236451, "pref_name": "1-(4-CHLOROPHENYL)-2-(1H-IMIDAZOL-1-YL)ETHAN-1-ONE", "inchikey": "PWFVNVYRKXDPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClN2O/c12-10-3-1-9(2-4-10)11(15)7-14-6-5-13-8-14/h1-6,8H,7H2", "smiles": "Clc1ccc(cc1)C(=O)Cn1ccnc1"}, {"compound_id": 2128571, "pref_name": "TUCATINIB", "inchikey": "SDEAXTCZPQIFQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31)", "smiles": "Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1"}, {"compound_id": 3441084, "pref_name": "3-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE ", "inchikey": "PWHOPRHAWMKNIM-CSKARUKUSA-N", "inchi": "InChI=1S/C10H12N4O2/c15-14(16)8-10-12-4-5-13(10)7-9-2-1-3-11-6-9/h1-3,6,8,12H,4-5,7H2/b10-8+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2cccnc2"}, {"compound_id": 3428424, "pref_name": "TERT-BUTYL 4'-((1-(2-BROMO-5-PENTANAMIDOPHENYL)-5-OXO-3-PROPYL-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "DIKNHFNGFPAMID-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H39BrFN5O6S/c1-6-8-14-31(42)37-24-17-18-26(35)28(20-24)41-33(44)40(30(38-41)11-7-2)21-23-16-15-22(19-27(23)36)25-12-9-10-13-29(25)48(45,46)39-32(43)47-34(3,4)5/h9-10,12-13,15-20H,6-8,11,14,21H2,1-5H3,(H,37,42)(H,39,43)", "smiles": "CCCCC(=O)Nc1ccc(Br)c(c1)N2N=C(CCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O"}, {"compound_id": 3245114, "pref_name": "N-PHENYL-N-(1-(PHENYLMETHYL)-4-PIPERIDINYL)ACETAMIDE", "inchikey": "UKGXYSOSRSCGJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O/c1-17(23)22(19-10-6-3-7-11-19)20-12-14-21(15-13-20)16-18-8-4-2-5-9-18/h2-11,20H,12-16H2,1H3", "smiles": "CC(=O)N(C1CCN(Cc2ccccc2)CC1)c1ccccc1"}, {"compound_id": 3219346, "pref_name": "2H-PYRAN, 2-[4'-[DIFLUORO(3,4,5-TRIFLUOROPHENOXY)METHYL]-3',5'-DIFLUORO[1,1'-BIPHENYL]-4-YL]-5-ETHYLTETRAHYDRO-", "inchikey": "BQIXNVNLJJIBQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21F7O2/c1-2-14-3-8-23(34-13-14)16-6-4-15(5-7-16)17-9-19(27)24(20(28)10-17)26(32,33)35-18-11-21(29)25(31)22(30)12-18/h4-7,9-12,14,23H,2-3,8,13H2,1H3", "smiles": "CCC1CCC(OC1)c1ccc(cc1)-c1cc(F)c(c(F)c1)C(F)(F)Oc1cc(F)c(F)c(F)c1"}, {"compound_id": 3450391, "pref_name": "3-(2-CHLOROPYRIDIN-4-YL)-3-(3,4-DIMETHYLPHENYL)-N-PHENETHYLACRYLAMIDE", "inchikey": "RMOZCXMJTPXIAE-JWGURIENSA-N", "inchi": "InChI=1S/C24H23ClN2O/c1-17-8-9-20(14-18(17)2)22(21-11-13-26-23(25)15-21)16-24(28)27-12-10-19-6-4-3-5-7-19/h3-9,11,13-16H,10,12H2,1-2H3,(H,27,28)/b22-16-", "smiles": "Cc1ccc(cc1C)\\C(=C\\C(=O)NCCc2ccccc2)\\c3ccnc(Cl)c3"}, {"compound_id": 3193584, "pref_name": "PINACOLYL METHYLPHOSPHONOCHLORIDATE", "inchikey": "XVNBZVNXJMOQEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16ClO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3", "smiles": "CC(O[P](C)(Cl)=O)C(C)(C)C"}, {"compound_id": 3224127, "pref_name": "BICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID", "inchikey": "JESWDXIHOJGWBP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O2/c9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,9,10)", "smiles": "O=C(O)C1CC2CCC1C2"}, {"compound_id": 3201868, "pref_name": "1-(HYDROXYMETHYL)-5,5-DIMETHYLHYDANTOIN", "inchikey": "SIQZJFKTROUNPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O3/c1-6(2)4(10)7-5(11)8(6)3-9/h9H,3H2,1-2H3,(H,7,10,11)", "smiles": "CC1(C)N(CO)C(=O)NC1=O"}, {"compound_id": 3202986, "pref_name": "APROBARBITAL", "inchikey": "UORJNBVJVRLXMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)", "smiles": "CC(C)C1(CC=C)C(=O)NC(=O)NC1=O"}, {"compound_id": 3207668, "pref_name": "PENTAERYTHRITOL TRIACRYLATE", "inchikey": "HVVWZTWDBSEWIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O7/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3/h4-6,15H,1-3,7-10H2", "smiles": "C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3437855, "pref_name": "1-(4-BROMOPHENYL)-4-(2,6-DICHLOROANILINO-1-YL)PHTHALAZINE", "inchikey": "LNZQNFOYWVEWBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12BrCl2N3/c21-13-10-8-12(9-11-13)18-14-4-1-2-5-15(14)20(26-25-18)24-19-16(22)6-3-7-17(19)23/h1-11H,(H,24,26)", "smiles": "Clc1cccc(Cl)c1Nc2nnc(c3ccc(Br)cc3)c4ccccc24"}, {"compound_id": 3210200, "pref_name": "C9 ALKYL POLYGLYCOSIDE, BRANCHED A", "inchikey": "GUOAEBHGMCSWGV-PMKSJIGOSA-N", "inchi": "InChI=1S/C15H30O6/c1-3-4-5-6-7-8-10(2)20-15-14(19)13(18)12(17)11(9-16)21-15/h10-19H,3-9H2,1-2H3/t10-,11+,12-,13-,14+,15+/m0/s1", "smiles": "O([C@H](CCCCCCC)C)[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO"}, {"compound_id": 3438795, "pref_name": "(2S,3S)-2-FLUORO-N-HYDROXY-3-((S)-2-(PIPERIDINE-1-CARBONYL)PYRROLIDINE-1-CARBONYL)HEPTANAMIDE", "inchikey": "LNKFMVNRJIVMMS-ILXRZTDVSA-N", "inchi": "InChI=1S/C18H30FN3O4/c1-2-3-8-13(15(19)16(23)20-26)17(24)22-12-7-9-14(22)18(25)21-10-5-4-6-11-21/h13-15,26H,2-12H2,1H3,(H,20,23)/t13-,14+,15+/m1/s1", "smiles": "CCCC[C@H]([C@H](F)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)N2CCCCC2"}, {"compound_id": 3459299, "pref_name": "(1E)-3,5-BIS(4-FLUOROPHENYL)-NHYDROXYCYCLOHEX-2-EN-1-IMINE", "inchikey": "RHRLPWWTSMVJDD-UZYVYHOESA-N", "inchi": "InChI=1S/C18H15F2NO/c19-16-5-1-12(2-6-16)14-9-15(11-18(10-14)21-22)13-3-7-17(20)8-4-13/h1-8,10,15,22H,9,11H2/b21-18-", "smiles": "O\\N=C\\1/CC(CC(=C1)c2ccc(F)cc2)c3ccc(F)cc3"}, {"compound_id": 3438097, "pref_name": "N-[(1-METHYL-1H-PYRAZOLE-4-YL)CARBONYL]-N'-(2-S-BUTYLPHENYL)-THIOUREA", "inchikey": "ABUJIVXDDNJTOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4OS/c1-4-11(2)13-7-5-6-8-14(13)18-16(22)19-15(21)12-9-17-20(3)10-12/h5-11H,4H2,1-3H3,(H2,18,19,21,22)", "smiles": "CCC(C)c1ccccc1NC(=S)NC(=O)c2cnn(C)c2"}, {"compound_id": 3248780, "pref_name": "P-CHLOROPERBENZOIC ACID", "inchikey": "STABAPSYCQFWOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO3/c8-6-3-1-5(2-4-6)7(9)11-10/h1-4,10H", "smiles": "OOC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3226289, "pref_name": "A-ALLYLOXYHYDRATROPAMIDE", "inchikey": "SEQVAKULKNLKNI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NO2/c1-3-9-15-12(2,11(13)14)10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H2,13,14)", "smiles": "O=C(N)C(OCC=C)(C=1C=CC=CC1)C"}, {"compound_id": 3199809, "pref_name": "HOMOYESSOTOXIN", "inchikey": "RVOXLHZDVJPIKK-SMEADMTJSA-N", "inchi": "InChI=1/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b17-13+/t30-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,44-,45+,46-,47-,48+,49+,50+,51-,52+,53+,54-,55+,56-/s2", "smiles": "[H][C@@]12C[C@H](OS(O)(=O)=O)[C@@](C)(CCCOS(O)(=O)=O)O[C@@]1([H])C[C@@]1([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])C[C@@]6([H])O[C@@]7([H])C[C@@]8([H])O[C@@]9([H])C[C@@]%10([H])O[C@@]([H])(C(=C)C[C@]%10([H])O[C@]9(C)[C@H](O)[C@]8([H])O[C@]7([H])[C@@H](C)CC[C@]6(C)O[C@]5(C)CC[C@]4([H])O[C@]3([H])C[C@]1([H])O2)[C@](C)(O)C=CC(=C)CC=C"}, {"compound_id": 3445732, "pref_name": "4-((S)-3-(2-HYDROXYBENZYL)-4-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-2,6-DIOXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BENZONITRILE", "inchikey": "CDHJEJJHGRPWBB-GPDNFFQDSA-N", "inchi": "InChI=1S/C26H27N3O7/c1-26(2)35-23-22(33-3)21(34-24(23)36-26)18-12-20(31)29(17-10-8-15(13-27)9-11-17)25(32)28(18)14-16-6-4-5-7-19(16)30/h4-11,18,21-24,30H,12,14H2,1-3H3/t18-,21+,22-,23+,24+/m0/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(C(=O)N3Cc4ccccc4O)c5ccc(cc5)C#N"}, {"compound_id": 3205816, "pref_name": "N-METHYLBENZYLAMINE", "inchikey": "RIWRFSMVIUAEBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3", "smiles": "CNCc1ccccc1"}, {"compound_id": 3444018, "pref_name": "3-METHYL 5-PROPYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "CEGVXTFEULDOLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O4/c1-6-8-26-18(24)13-10(4)20-9(3)12(17(23)25-5)14(13)15-16(19)22-11(7-2)21-15/h14,20H,6-8H2,1-5H3,(H,21,22)", "smiles": "CCCOC(=O)C1=C(C)NC(=C(C1c2[nH]c(CC)nc2Cl)C(=O)OC)C"}, {"compound_id": 3232915, "pref_name": "1-(3-BROMOPROPYL)-5-CHLORO-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-ONE", "inchikey": "ZAXGBHVNESQALC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10BrClN2O/c11-4-1-5-14-9-3-2-7(12)6-8(9)13-10(14)15/h2-3,6H,1,4-5H2,(H,13,15)", "smiles": "O=C1NC2=CC(Cl)=CC=C2N1CCCBr"}, {"compound_id": 3460602, "pref_name": "4-(4-(3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYLTHIO)-N-CYCLOPROPYLPICOLINAMIDE", "inchikey": "BADVGCUVIPJETR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18ClF3N4OS2/c24-19-8-5-15(11-18(19)23(25,26)27)31-22(33)30-14-3-6-16(7-4-14)34-17-9-10-28-20(12-17)21(32)29-13-1-2-13/h3-13H,1-2H2,(H,29,32)(H2,30,31,33)", "smiles": "FC(F)(F)c1cc(NC(=S)Nc2ccc(Sc3ccnc(c3)C(=O)NC4CC4)cc2)ccc1Cl"}, {"compound_id": 3435533, "pref_name": "CIS-4-METHYLHEPT-4-EN-1-YN-3-YL 2-(3-(2-BROMOVINYL)-2,2-DIMETHYLCYCLOPROPYL)ACETATE", "inchikey": "KPNCYCHZDSRTSF-FAANVIHGSA-N", "inchi": "InChI=1S/C17H23BrO2/c1-6-8-12(3)15(7-2)20-16(19)11-14-13(9-10-18)17(14,4)5/h2,8-10,13-15H,6,11H2,1,3-5H3/b10-9+,12-8+/t13-,14+,15?/m1/s1", "smiles": "CC\\C=C(/C)\\C(OC(=O)C[C@H]1[C@@H](\\C=C\\Br)C1(C)C)C#C"}, {"compound_id": 3240652, "pref_name": "(2-CHLOROPHENYL)(HYDROXYIMINO)ACETONITRILE", "inchikey": "IUROYCYHNOGWHM-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5ClN2O/c9-7-4-2-1-3-6(7)8(5-10)11-12/h1-4,12H", "smiles": "N#CC(=NO)C=1C=CC=CC1Cl"}, {"compound_id": 3255891, "pref_name": "MADECASSOSIDE", "inchikey": "BNMGUJRJUUDLHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3", "smiles": "CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6O"}, {"compound_id": 3444657, "pref_name": "N-GERANYL-N'-(1-ADAMANTYL)ETHANE-1,2-DIAMINE HYDROCHLORIDE", "inchikey": "YTHYHDUXZQCGQB-CWSPIBBISA-N", "inchi": "InChI=1S/C22H38N2.ClH/c1-17(2)5-4-6-18(3)7-8-23-9-10-24-22-14-19-11-20(15-22)13-21(12-19)16-22;/h5,7,19-21,23-24H,4,6,8-16H2,1-3H3;1H/b18-7+;", "smiles": "Cl.CC(=CCC\\C(=C\\CNCCNC12CC3CC(CC(C3)C1)C2)\\C)C"}, {"compound_id": 3215524, "pref_name": "1,2,4,7-TETRACHLORODIBENZOFURAN", "inchikey": "MFURKMJLDQBHRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-2-6-9(3-5)17-12-8(15)4-7(14)11(16)10(6)12/h1-4H", "smiles": "ClC1=CC=C2C(OC3=C(Cl)C=C(Cl)C(Cl)=C23)=C1"}, {"compound_id": 3433851, "pref_name": "1-(2-PHENYLACETYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "SFVJHOJVXOENTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O2/c1-13(2)19-15-10-6-7-11-16(15)20(18(19)22)17(21)12-14-8-4-3-5-9-14/h3-11H,1,12H2,2H3", "smiles": "CC(=C)N1C(=O)N(C(=O)Cc2ccccc2)c3ccccc13"}, {"compound_id": 3460740, "pref_name": "N-(3-CHLORO-2-OXO-4-PHENYLAZETIDIN-1-YL)-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "LAQNAQPCUPNAKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3O4S2/c1-29(26,27)22-18-14(12-9-5-6-10-13(12)28-18)17(24)21-23-16(15(20)19(23)25)11-7-3-2-4-8-11/h2-4,7-8,15-16,22H,5-6,9-10H2,1H3,(H,21,24)", "smiles": "CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccccc4"}, {"compound_id": 3256942, "pref_name": "FLUMIZOLE", "inchikey": "OPYFPDBMMYUPME-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15F3N2O2/c1-24-13-7-3-11(4-8-13)15-16(23-17(22-15)18(19,20)21)12-5-9-14(25-2)10-6-12/h3-10H,1-2H3,(H,22,23)", "smiles": "COc1ccc(cc1)c2[nH]c(nc2c3ccc(OC)cc3)C(F)(F)F"}, {"compound_id": 2318908, "pref_name": "FLORBETABEN F18", "inchikey": "NCWZOASIUQVOFA-FWZJPQCDSA-N", "inchi": "InChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+/i22-1", "smiles": "CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1"}, {"compound_id": 3456855, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)-6-(TRIFLUOROMETHYL)BENZOIC ACID", "inchikey": "AOBDKCMCPUXSBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N2O4S/c1-22-9-6-10(23-2)19-13(18-9)24-8-5-3-4-7(14(15,16)17)11(8)12(20)21/h3-6H,1-2H3,(H,20,21)", "smiles": "COc1cc(OC)nc(Sc2cccc(c2C(=O)O)C(F)(F)F)n1"}, {"compound_id": 3456077, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-(4-(TRIMETHYLSILYL)PHENOXY)PHENYL)ACETAMIDE", "inchikey": "VAVHEWXMRGSNCR-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H24N2O3Si/c1-20-19(22)18(21-23-2)16-8-6-7-9-17(16)24-14-10-12-15(13-11-14)25(3,4)5/h6-13H,1-5H3,(H,20,22)/b21-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccc(cc2)[Si](C)(C)C"}, {"compound_id": 3249171, "pref_name": "SAPONARIOSIDE L", "inchikey": "AQOMLMMSAVDODV-FOKAVQSBSA-N", "smiles": "C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O"}, {"compound_id": 3248347, "pref_name": "2,2'-[[2,2-DIMETHYL-1-(1-METHYLETHYL)PROPANE-1,3-DIYL]BIS(OXY)]BISETHANOL", "inchikey": "GPKLLERXYXMLED-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O4/c1-10(2)11(16-8-6-14)12(3,4)9-15-7-5-13/h10-11,13-14H,5-9H2,1-4H3", "smiles": "OCCOCC(C)(C)C(OCCO)C(C)C"}, {"compound_id": 3430944, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-(TETRAHYDROTHIOPHEN-3-YLAMINO)CYCLOPENTANECARBOXAMIDE", "inchikey": "LDHNBNIJFIOQER-IKCNDWCXSA-N", "inchi": "InChI=1S/C22H28F6N2OS/c1-13(2)20(5-3-17(10-20)30-18-4-6-32-12-18)19(31)29-11-14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h7-9,13,17-18,30H,3-6,10-12H2,1-2H3,(H,29,31)/t17-,18?,20+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCSC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3228116, "pref_name": "4,4'-[3-[(1-ETHYL-4(1H)-QUINOLYLIDENE)ETHYLIDENE]PROP-1-ENE-1,3-DIYL]BIS[1-ETHYLQUINOLINIUM] DIIODIDE", "inchikey": "RJOBRLLSEIIUFB-UHFFFAOYSA-L", "inchi": "InChI=1/C38H37N3.2HI/c1-4-39-26-23-30(33-13-7-10-16-36(33)39)21-19-29(32-25-28-41(6-3)38-18-12-9-15-35(32)38)20-22-31-24-27-40(5-2)37-17-11-8-14-34(31)37;;/h7-28H,4-6H2,1-3H3;2*1H/q+2;;/p-2", "smiles": "[I-].[I-].C=1C=CC2=C(C1)C(=CC=C(C=CC3=CC=[N+](C=4C=CC=CC34)CC)C5=CC=[N+](C=6C=CC=CC56)CC)C=CN2CC"}, {"compound_id": 3195183, "pref_name": "TETRASODIUM HEXACYANOFERRATE", "inchikey": "OBOWFEZVRNRJBU-UHFFFAOYSA-N", "inchi": "InChI=1/6CN.Fe.4Na/c6*1-2;;;;;/q;;;;;;;4*+1/rC6FeN6.4Na/c8-1-7(2-9,3-10,4-11,5-12)6-13;;;;/q;4*+1", "smiles": "[Na+].[Na+].[Na+].[Na+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N"}, {"compound_id": 3426958, "pref_name": "1-CYCLOHEXYL-4-METHYL-5-PHENYL-N-(PIPERIDIN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE ", "inchikey": "VMQKJBAFCRNHRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N4O/c1-17-20(22(27)24-25-15-9-4-10-16-25)23-26(19-13-7-3-8-14-19)21(17)18-11-5-2-6-12-18/h2,5-6,11-12,19H,3-4,7-10,13-16H2,1H3,(H,24,27)", "smiles": "Cc1c(nn(C2CCCCC2)c1c3ccccc3)C(=O)NN4CCCCC4"}, {"compound_id": 3253802, "pref_name": "BENZENESULFONIC ACID, 4-METHYL-, PROPYL ESTER", "inchikey": "JTTWNTXHFYNETH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3", "smiles": "CCCOS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3455944, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)PYRIMIDINE", "inchikey": "JLSPPWOUWBWYTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N4/c1-7-6-8(2)13(12-7)9-10-4-3-5-11-9/h3-6H,1-2H3", "smiles": "Cc1cc(C)n(n1)c2ncccn2"}, {"compound_id": 3196317, "pref_name": "PYRIDINE-2-CARBALDEHYDE-2-PYRIDYLHYDRAZONE", "inchikey": "KYDLWVBNCQERCD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)", "smiles": "N(=CC1=NC=CC=C1)NC2=NC=CC=C2"}, {"compound_id": 3432081, "pref_name": "CARTAP", "inchikey": "IRUJZVNXZWPBMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)", "smiles": "CN(C)C(CSC(=O)N)CSC(=O)N"}, {"compound_id": 3459172, "pref_name": "6-BROMO-3-(5-(2-HYDROXY-5-METHYLBENZOYL)PYRIDIN-2-YL)-COUMARIN", "inchikey": "SEIDJWKFNDRKPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14BrNO4/c1-12-2-6-19(25)17(8-12)21(26)13-3-5-18(24-11-13)16-10-14-9-15(23)4-7-20(14)28-22(16)27/h2-11,25H,1H3", "smiles": "Cc1ccc(O)c(c1)C(=O)c2ccc(nc2)C3=Cc4cc(Br)ccc4OC3=O"}, {"compound_id": 3201801, "pref_name": "AHR 11748", "inchikey": "LIAILJLSVRAGSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3N2O2/c12-11(13,14)7-2-1-3-8(4-7)18-9-5-16(6-9)10(15)17/h1-4,9H,5-6H2,(H2,15,17)", "smiles": "NC(=O)N1CC(C1)Oc2cccc(c2)C(F)(F)F"}, {"compound_id": 3253863, "pref_name": "1,2-DIMETHYLQUINOLINIUM METHYL SULPHATE", "inchikey": "DYPVVNINWYTKOK-UHFFFAOYSA-M", "inchi": "InChI=1/C11H12N.CH4O4S/c1-9-7-8-10-5-3-4-6-11(10)12(9)2;1-5-6(2,3)4/h3-8H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=S(=O)([O-])OC.C=1C=CC2=C(C1)C=CC(=[N+]2C)C"}, {"compound_id": 3249720, "pref_name": "1-(2-FLUOROPHENYL)ACETONE", "inchikey": "BANVZEUCJHUPOI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9FO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3", "smiles": "O=C(C)CC=1C=CC=CC1F"}, {"compound_id": 3196873, "pref_name": "LYCOPODINE", "inchikey": "BCZFSDNVXODRAJ-JTTNIQEDSA-N", "inchi": "InChI=1S/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-14H,2-10H2,1H3/t11-,12+,13-,14-,16-/m1/s1", "smiles": "C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@H]2CCC4"}, {"compound_id": 3432780, "pref_name": "ACETONAPHTHONE-THIOSEMICARBAZONE", "inchikey": "PMXAAMWMXCVPGX-DHDCSXOGSA-N", "inchi": "InChI=1S/C13H13N3S/c1-9(15-16-13(14)17)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3,(H3,14,16,17)/b15-9-", "smiles": "C\\C(=N\\NC(=S)N)\\c1ccc2ccccc2c1"}, {"compound_id": 3441031, "pref_name": "METHYL 3-(4-BROMOPHENYL)PROPANOATE", "inchikey": "FKPYNBFWCSTPOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,4,7H2,1H3", "smiles": "COC(=O)CCc1ccc(Br)cc1"}, {"compound_id": 3448092, "pref_name": "1-NITRO-2-(M-TOLYLOXY)BENZENE", "inchikey": "WOAVWBGOVFKQMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c1-10-5-4-6-11(9-10)17-13-8-3-2-7-12(13)14(15)16/h2-9H,1H3", "smiles": "Cc1cccc(Oc2ccccc2[N+](=O)[O-])c1"}, {"compound_id": 3456470, "pref_name": "(3AR,4R,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL OCTANOATE", "inchikey": "IBQVWUONPLDQKU-RUZQMMQPSA-N", "inchi": "InChI=1S/C31H40O9/c1-7-8-9-10-11-12-26(32)40-29-20-16-23(35-3)22(34-2)15-19(20)27(28-21(29)17-39-31(28)33)18-13-24(36-4)30(38-6)25(14-18)37-5/h13-16,21,27-29H,7-12,17H2,1-6H3/t21-,27+,28-,29-/m0/s1", "smiles": "CCCCCCCC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)c4cc(OC)c(OC)cc14"}, {"compound_id": 3244030, "pref_name": "PROPANEDINITRILE, (ETHOXYMETHYLENE)-", "inchikey": "OEICGMPRFOJHKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O/c1-2-9-5-6(3-7)4-8/h5H,2H2,1H3", "smiles": "CCOC=C(C#N)C#N"}, {"compound_id": 3200069, "pref_name": "BIMANE-GLUTATHIONE", "inchikey": "ZTZDOPADIRRVJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N5O8S/c1-9-11(3)24-14(10(2)18(29)25(24)17(9)28)8-34-7-13(15(26)6-22-20(32)33)23-16(27)5-4-12(21)19(30)31/h12-13,22H,4-8,21H2,1-3H3,(H,23,27)(H,30,31)(H,32,33)", "smiles": "Cc1c(C)n2c(CSCC(C(=O)CNC(=O)O)N=C(CCC(C(=O)O)N)O)c(C)c(=O)n2c1=O"}, {"compound_id": 3226930, "pref_name": "VALPERINOL", "inchikey": "KZSHXABWNBVUTK-GBIHRFPISA-N", "inchi": "InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3/t10-,11-,12+,13-,14+,15-,16-/m1/s1", "smiles": "CO[C@@H]1O[C@H]2O[C@]3(CN4CCCCC4)[C@@H](O)C[C@H]([C@H]2C)[C@H]13"}, {"compound_id": 2125602, "pref_name": "VINORELBINE TARTRATE", "inchikey": "CILBMBUYJCWATM-UDRBCWGGSA-N", "inchi": "InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45-;;/m0../s1", "smiles": "CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O"}, {"compound_id": 3444721, "pref_name": "ISONICOTINIC ACID [1-(4-BROMO-PHENYL)-ETHYLIDENE]-HYDRAZIDE", "inchikey": "BFDLOGIJGRMNJY-LICLKQGHSA-N", "inchi": "InChI=1S/C14H12BrN3O/c1-10(11-2-4-13(15)5-3-11)17-18-14(19)12-6-8-16-9-7-12/h2-9H,1H3,(H,18,19)/b17-10+", "smiles": "C\\C(=N/NC(=O)c1ccncc1)\\c2ccc(Br)cc2"}, {"compound_id": 3211348, "pref_name": "N-(4-CHLORO-3-((4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL)AMINO)PHENYL)PENTADECANAMIDE", "inchikey": "CPQPQSFYKIXLBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H38Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-28(39)35-22-15-16-23(32)26(19-22)36-27-20-29(40)38(37-27)30-24(33)17-21(31)18-25(30)34/h15-19H,2-14,20H2,1H3,(H,35,39)(H,36,37)", "smiles": "CCCCCCCCCCCCCCC(=O)Nc1cc(NC2=NN(C(=O)C2)c2c(Cl)cc(Cl)cc2Cl)c(Cl)cc1"}, {"compound_id": 3215050, "pref_name": "3-(PENTAMETHYLDISILOXANYL)PROPYL METHACRYLATE", "inchikey": "NWBTXZPDTSKZJU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O3Si2/c1-11(2)12(13)14-9-8-10-17(6,7)15-16(3,4)5/h1,8-10H2,2-7H3", "smiles": "O=C(OCCC[Si](O[Si](C)(C)C)(C)C)C(=C)C"}, {"compound_id": 3198202, "pref_name": "NICOTINE MET 14-339", "inchikey": "SRBHJBCFXALJKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN2O6/c1-19(17,7-3-5-10(19)9-4-2-6-18-8-9)15-13(22)11(20)12(21)14(25-15)16(23)24/h2,4,6,8,10-15,20-22H,3,5,7H2,1H3,(H,23,24)", "smiles": "N1(C3C(C(C(C(O3)C(O)=O)O)O)O)(C(c2cnccc2)CCC1)(Cl)C"}, {"compound_id": 3458339, "pref_name": "4-(2-(3-CHLOROPHENOXY)ETHOXY)-3-METHYLBENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "VSDNYKGRPBRNAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClO5/c1-11-16-14(6-3-7-15(16)24-17(11)18(20)21)23-9-8-22-13-5-2-4-12(19)10-13/h2-7,10H,8-9H2,1H3,(H,20,21)", "smiles": "Cc1c(oc2cccc(OCCOc3cccc(Cl)c3)c12)C(=O)O"}, {"compound_id": 3253458, "pref_name": "GLYPHOSATE, SESQUISODIUM SALT", "inchikey": "ICESBGJHRQHALQ-UHFFFAOYSA-H", "inchi": "nChI=1S/2C3H8NO5P.3Na/c2*5-3(6)1-4-2-10(7,8)9;;;/h2*4H,1-2H2,(H,5,6)(H2,7,8,9);;;/q;;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].[O-]C(=O)CNCP(=O)([O-])[O-].[O-]C(=O)CNCP(=O)([O-])[O-]"}, {"compound_id": 3211545, "pref_name": "N-(2-HYDROXY-1,1-DIMETHYLETHYL)-1-(ISOPROPYL)-2-METHYLCYCLOHEXANECARBOXAMIDE", "inchikey": "QMJDIAQPRSFILF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H29NO2/c1-11(2)15(9-7-6-8-12(15)3)13(18)16-14(4,5)10-17/h11-12,17H,6-10H2,1-5H3,(H,16,18)", "smiles": "O=C(NC(C)(C)CO)C1(CCCCC1C)C(C)C"}, {"compound_id": 3241067, "pref_name": "YM-64227", "inchikey": "QFBNONLZWZUQCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O/c1-3-13-10-11-14-15(12-8-6-5-7-9-12)19-17(21)20(4-2)16(14)18-13/h10-12H,3-9H2,1-2H3", "smiles": "CCc1ccc2c(C3CCCCC3)nc(=O)n(CC)c2n1"}, {"compound_id": 3454817, "pref_name": "N,N,5,5-TETRAMETHYL-1,3-DINITRO-5,6,7,8-TETRAHYDRONAPHTHALEN-2-AMINE", "inchikey": "JGKXQXSCLBSLTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N3O4/c1-14(2)7-5-6-9-10(14)8-11(16(18)19)13(15(3)4)12(9)17(20)21/h8H,5-7H2,1-4H3", "smiles": "CN(C)c1c(cc2c(CCCC2(C)C)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3253468, "pref_name": "ISOPROPYL CARBAMATE", "inchikey": "OVPLZYJGTGDFNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-3(2)7-4(5)6/h3H,1-2H3,(H2,5,6)", "smiles": "CC(C)OC(=O)N"}, {"compound_id": 3203216, "pref_name": "DAZADROL", "inchikey": "DITYEPYMBCHKLF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)", "smiles": "ClC1=CC=C(C=C1)C(O)(C2=NC=CC=C2)C3=NCCN3"}, {"compound_id": 3436649, "pref_name": "(2E)-3-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-1-(P-METHOXYPHENYL)-PROP-2-EN-1-ONE", "inchikey": "FRZDBDNJVWDQRI-JXMROGBWSA-N", "inchi": "InChI=1S/C20H14Cl2O3/c1-24-15-5-2-13(3-6-15)19(23)10-7-16-8-11-20(25-16)14-4-9-17(21)18(22)12-14/h2-12H,1H3/b10-7+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2oc(cc2)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3208288, "pref_name": "BIS(TRIMETHOXYSILYLPROPYL)AMINE", "inchikey": "MBOQUARANKVDOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H31NO6Si2/c1-9-11(20(14-3,15-4)16-5)13-12(10-2)21(17-6,18-7)19-8/h11-13H,9-10H2,1-8H3", "smiles": "O(C)[Si](OC)(OC)C(NC(CC)[Si](OC)(OC)OC)CC"}, {"compound_id": 2125047, "pref_name": "PREDNISOLONE", "inchikey": "OIGNJSKKLXVSLS-VWUMJDOOSA-N", "inchi": "InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1", "smiles": "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO"}, {"compound_id": 3231774, "pref_name": "CIS-1,2-DIMETHYLCYCLOPENTANE", "inchikey": "RIRARCHMRDHZAR-KNVOCYPGSA-N", "inchi": "InChI=1/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3", "smiles": "CC1CCCC1C"}, {"compound_id": 3220425, "pref_name": "N1-METHYL-1-PHENYLETHYLENEDIAMINE", "inchikey": "PSWHCXOXDHWTEE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9,11H,7,10H2,1H3", "smiles": "NCC(NC)C=1C=CC=CC1"}, {"compound_id": 3199226, "pref_name": "6-BENZAMIDOHEXANOIC ACID", "inchikey": "LFCIOBCYMAQQBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO3/c15-12(16)9-5-2-6-10-14-13(17)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,17)(H,15,16)", "smiles": "OC(=O)CCCCCNC(=O)c1ccccc1"}, {"compound_id": 3434627, "pref_name": "(2R,3S,5R)-2-(HYDROXYMETHYL)-5-(3-(P-TOLYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-3-OL", "inchikey": "TVUVWMADELPULW-YNEHKIRRSA-N", "inchi": "InChI=1S/C14H17N3O5Se/c1-9-2-4-10(5-3-9)23(20,21)14-15-8-17(16-14)13-6-11(19)12(7-18)22-13/h2-5,8,11-13,18-19H,6-7H2,1H3/t11-,12+,13+/m0/s1", "smiles": "Cc1ccc(cc1)[Se](=O)(=O)c2ncn(n2)[C@H]3C[C@H](O)[C@@H](CO)O3"}, {"compound_id": 3258069, "pref_name": "(R*,S*)-(1)-5-(1-HYDROXY-2-((1-METHYL-3-PHENYLPROPYL)AMINO)ETHYL)SALICYLAMIDE", "inchikey": "SGUAFYQXFOLMHL-UGSOOPFHSA-N", "inchi": "InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18-/m0/s1", "smiles": "C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1"}, {"compound_id": 3441050, "pref_name": "N-ETHYL 3,5-DIMETHOXYBENZAMIDE", "inchikey": "PZAHPEGVTGAXLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c1-4-12-11(13)8-5-9(14-2)7-10(6-8)15-3/h5-7H,4H2,1-3H3,(H,12,13)", "smiles": "CCNC(=O)c1cc(OC)cc(OC)c1"}, {"compound_id": 3203750, "pref_name": "2-ETHYL-P-XYLENE", "inchikey": "AXIUBBVSOWPLDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3", "smiles": "CCc1cc(C)ccc1C"}, {"compound_id": 3212791, "pref_name": "ETHYL 2-CYANO-3-HYDRAZINOACRYLATE", "inchikey": "LRXLKHUITSXGHG-PLNGDYQASA-N", "inchi": "InChI=1/C6H9N3O2/c1-2-11-6(10)5(3-7)4-9-8/h4,9H,2,8H2,1H3", "smiles": "N#CC(=CNN)C(=O)OCC"}, {"compound_id": 3202728, "pref_name": "4-[(4,8-DISULPHO-2-NAPHTHYL)AZO]NAPHTHALENE-1-DIAZONIUM CHLORIDE", "inchikey": "OYOSSMZXVWRWQR-UHFFFAOYSA-N", "inchi": "InChI=1/C20H12N4O6S2.ClH/c21-22-17-8-9-18(14-5-2-1-4-13(14)17)24-23-12-10-16-15(20(11-12)32(28,29)30)6-3-7-19(16)31(25,26)27;/h1-11H,(H-,25,26,27,28,29,30);1H", "smiles": "[Cl-].N#[N+]C1=CC=C(N=NC=2C=C3C(C=CC=C3S(=O)(=O)O)=C(C2)S(=O)(=O)O)C=4C=CC=CC14"}, {"compound_id": 3460349, "pref_name": "3-(2-HYDROXYETHYL)-5-METHYL-4-OXO-3,4-DIHYDROTHIENO-[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "WZMVQSBDJXSNPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O3S/c1-5-6-9(17-7(5)8(11)15)12-4-13(2-3-14)10(6)16/h4,14H,2-3H2,1H3,(H2,11,15)", "smiles": "Cc1c(sc2N=CN(CCO)C(=O)c12)C(=O)N"}, {"compound_id": 3236549, "pref_name": "1,1'-[ISOPROPYLIDENEBIS(P-PHENYLENEOXY)]BIS[3-[BIS(2-AMINOETHYL)AMINO]PROPAN-2-OL]", "inchikey": "FYGFNBBAJLHGHA-UHFFFAOYSA-N", "inchi": "InChI=1/C29H50N6O4/c1-29(2,23-3-7-27(8-4-23)38-21-25(36)19-34(15-11-30)16-12-31)24-5-9-28(10-6-24)39-22-26(37)20-35(17-13-32)18-14-33/h3-10,25-26,36-37H,11-22,30-33H2,1-2H3", "smiles": "OC(COC1=CC=C(C=C1)C(C2=CC=C(OCC(O)CN(CCN)CCN)C=C2)(C)C)CN(CCN)CCN"}, {"compound_id": 3446022, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-BIS(ACETYLOXY)-9,11-DIETHOXY-1-HYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "ABUJYSOIKQBWNP-GBFWYFJSSA-N", "inchi": "InChI=1S/C51H61NO14/c1-9-60-36-26-37-50(28-62-37,66-31(5)54)42-44(65-46(57)34-24-18-13-19-25-34)51(59)27-35(29(3)38(48(51,6)7)41(63-30(4)53)43(61-10-2)49(36,42)8)64-47(58)40(55)39(32-20-14-11-15-21-32)52-45(56)33-22-16-12-17-23-33/h11-25,35-37,39-44,55,59H,9-10,26-28H2,1-8H3,(H,52,56)/t35-,36-,37+,39-,40+,41+,42-,43-,44-,49+,50-,51+/m0/s1", "smiles": "CCO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)[C@H](OCC)[C@]13C)C5(C)C)C"}, {"compound_id": 3235781, "pref_name": "BENZENAMINE, 2,4-DINITRO-N-PHENYL-", "inchikey": "RHTVQEPJVKUMPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8,13H", "smiles": "[O-][N+](=O)c1cc(c(Nc2ccccc2)cc1)[N+](=O)[O-]"}, {"compound_id": 3232006, "pref_name": "PHENACAINE", "inchikey": "QXDAEKSDNVPFJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O2/c1-4-21-17-10-6-15(7-11-17)19-14(3)20-16-8-12-18(13-9-16)22-5-2/h6-13H,4-5H2,1-3H3,(H,19,20)", "smiles": "CCOc1ccc(NC(C)=Nc2ccc(OCC)cc2)cc1"}, {"compound_id": 3227670, "pref_name": "2-MORPHOLINOETHYL ACRYLATE", "inchikey": "HWNIMFWVBMOWHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15NO3/c1-2-9(11)13-8-5-10-3-6-12-7-4-10/h2H,1,3-8H2", "smiles": "C=CC(=O)OCCN1CCOCC1"}, {"compound_id": 2320040, "pref_name": "BESIGLIPTIN TOSYLATE", "inchikey": "VBMNNLBIPDGFBS-XGXURLCGSA-N", "inchi": "InChI=1S/C18H28FN5O2.C7H8O3S/c1-18(21-8-16(25)24-11-14(19)4-15(24)7-20)5-12-9-23(10-13(12)6-18)17(26)22(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h12-15,21H,4-6,8-11H2,1-3H3;2-5H,1H3,(H,8,9,10)/t12-,13+,14-,15-,18+;/m0./s1", "smiles": "CN(C)C(=O)N1C[C@@H]2C[C@@](C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1"}, {"compound_id": 2320423, "pref_name": "LENACAPAVIR", "inchikey": "BRYXUCLEHAUSDY-WEWMWRJBSA-N", "inchi": "InChI=1S/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/t24-,25+,27-/m0/s1", "smiles": "CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O"}, {"compound_id": 3233697, "pref_name": "3-(OXALOAMINO)ALANINE (BOAA,ODAP)", "inchikey": "NEEQFPMRODQIKX-REOHCLBHSA-N", "inchi": "InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1", "smiles": "C([C@@H](C(=O)O)N)NC(=O)C(=O)O"}, {"compound_id": 3210246, "pref_name": "1-BENZYL-4-(PROPYLAMINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "SXXNRWUIGQVITE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25N3O/c1-2-10-18-16(15(17)20)8-11-19(12-9-16)13-14-6-4-3-5-7-14/h3-7,18H,2,8-13H2,1H3,(H2,17,20)", "smiles": "CCCNC1(CCN(Cc2ccccc2)CC1)C(=O)N"}, {"compound_id": 3243104, "pref_name": "N,N'-DIBUTYLUREA", "inchikey": "AQSQFWLMFCKKMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20N2O/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)", "smiles": "CCCCNC(=O)NCCCC"}, {"compound_id": 3428144, "pref_name": "N-[5-(1-METHYL-1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-METHANESULFONAMIDE ", "inchikey": "LYWFNHZAKZKEFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O2S/c1-18-9-15(16-10-18)13-7-3-6-12-11(13)5-4-8-14(12)17-21(2,19)20/h4-5,8-10,13,17H,3,6-7H2,1-2H3", "smiles": "Cn1cnc(c1)C2CCCc3c(NS(=O)(=O)C)cccc23"}, {"compound_id": 3199884, "pref_name": "SODIUM METABISULFITE", "inchikey": "CSABAZBYIWDIDE-UHFFFAOYSA-N", "inchi": "InChI=1S/2Na.H2O5S2/c;;1-6(2)5-7(3)4/h;;(H,1,2)(H,3,4)/q2*+1;/p-2", "smiles": "[Na+].[Na+].[O-][S](=O)O[S]([O-])=O"}, {"compound_id": 3446389, "pref_name": "ETHYL 2-(5-(4-ACETOXYBENZYL)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "MSBIFHYCUBUTBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO6S/c1-3-22-14(19)9-17-15(20)13(24-16(17)21)8-11-4-6-12(7-5-11)23-10(2)18/h4-7,13H,3,8-9H2,1-2H3", "smiles": "CCOC(=O)CN1C(=O)SC(Cc2ccc(OC(=O)C)cc2)C1=O"}, {"compound_id": 3197421, "pref_name": "CARBOMYCIN", "inchikey": "FQVHOULQCKDUCY-IANRQXQSSA-N", "inchi": "InChI=1S/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/t22-,23-,24?,25?,27+,29?,30+,31-,34?,35?,36?,37?,38+,39+,40?,41?,42?/m1/s1", "smiles": "CO[C@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2OC2/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1OC3OC(C)C(OC4CC(C)(O)C(OC(=O)CC(C)C)C(C)O4)C(C3O)N(C)C)OC(C)=O"}, {"compound_id": 2126744, "pref_name": "FLUNARIZINE", "inchikey": "SMANXXCATUTDDT-QPJJXVBHSA-N", "inchi": "InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+", "smiles": "Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1"}, {"compound_id": 3456894, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(1-METHYL-1H-TETRAZOL-5-YL)METHANONE O-METHYL OXIME", "inchikey": "VCKFQCHSZNVJBP-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H21N5O2/c1-13-9-10-14(2)17(11-13)26-12-15-7-5-6-8-16(15)18(21-25-4)19-20-22-23-24(19)3/h5-11H,12H2,1-4H3/b21-18+", "smiles": "CO\\N=C(/c1ccccc1COc2cc(C)ccc2C)\\c3nnnn3C"}, {"compound_id": 3235355, "pref_name": "(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(DIAMINOMETHYLIDENEAMINO)PROPYL]-8-(1H-INDOL-3-YLMETHYL)-18-[(1E,3E,5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTA-1,3-DIENYL]-1,5,12,19-TETRAMETHYL-2-METHYLIDENE-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAZACYCLOPENTACOSANE-11,22-DICARBOXYLIC ACID", "inchikey": "UGNOHFGJSOFQHC-ZISXDMAXSA-N", "inchi": "InChI=1S/C54H73N11O12/c1-29(25-30(2)43(77-8)26-35-15-10-9-11-16-35)20-21-38-31(3)46(67)62-41(52(73)74)22-23-44(66)65(7)34(6)49(70)59-33(5)48(69)63-42(27-36-28-58-39-18-13-12-17-37(36)39)51(72)64-45(53(75)76)32(4)47(68)61-40(50(71)60-38)19-14-24-57-54(55)56/h9-13,15-18,20-21,25,28,30-33,38,40-43,45,58H,6,14,19,22-24,26-27H2,1-5,7-8H3,(H,59,70)(H,60,71)(H,61,68)(H,62,67)(H,63,69)(H,64,72)(H,73,74)(H,75,76)(H4,55,56,57)/b21-20+,29-25+/t30-,31-,32-,33+,38-,40-,41+,42-,43-,45+/m0/s1", "smiles": "C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CNC3=CC=CC=C32)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C"}, {"compound_id": 3232883, "pref_name": "2-HEXYL-4,6-DINITROPHENOL", "inchikey": "UZZSJGULYYQOOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O5/c1-2-3-4-5-6-9-7-10(13(16)17)8-11(12(9)15)14(18)19/h7-8,15H,2-6H2,1H3", "smiles": "CCCCCCc1c(O)c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3202243, "pref_name": "N,N-DICYCLOHEXYL-2-BENZOTHIAZOLESULFENAMIDE", "inchikey": "CMAUJSNXENPPOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2S2/c1-3-9-15(10-4-1)21(16-11-5-2-6-12-16)23-19-20-17-13-7-8-14-18(17)22-19/h7-8,13-16H,1-6,9-12H2", "smiles": "C1CCC(CC1)N(Sc1nc2ccccc2s1)C1CCCCC1"}, {"compound_id": 3251738, "pref_name": "MAGNESIUM DIOLEATE", "inchikey": "TYYXXEAZZVHRDF-UHFFFAOYSA-L", "inchi": "InChI=1S/2C18H34O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Mg++].CCCCCCCCC=CCCCCCCCC([O-])=O.CCCCCCCCC=CCCCCCCCC([O-])=O"}, {"compound_id": 3445919, "pref_name": "1-BENZYL-3-(4-(2-CHLOROPHENYL)PIPERAZINE-1-CARBONYL)PYRIDINIUM CHLORIDE", "inchikey": "KZOHEQINRNPQAL-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H23ClN3O.ClH/c24-21-10-4-5-11-22(21)26-13-15-27(16-14-26)23(28)20-9-6-12-25(18-20)17-19-7-2-1-3-8-19;/h1-12,18H,13-17H2;1H/q+1;/p-1", "smiles": "[Cl-].Clc1ccccc1N2CCN(CC2)C(=O)c3ccc[n+](Cc4ccccc4)c3"}, {"compound_id": 3455761, "pref_name": "(+/-)-REL-3-((1S,3AS,4R,6AR)-3A-(TERT-BUTYLDIMETHYLSILYLOXY)-4-(2,6-DIMETHOXYPHENOXY)HEXAHYDROFURO[3,4-C]FURAN-1-YL)-4-METHOXYPHENOL", "inchikey": "KRECIWDVCXDIOE-GGYRDWNHSA-N", "inchi": "InChI=1S/C27H38O8Si/c1-26(2,3)36(7,8)35-27-16-33-23(18-14-17(28)12-13-20(18)29-4)19(27)15-32-25(27)34-24-21(30-5)10-9-11-22(24)31-6/h9-14,19,23,25,28H,15-16H2,1-8H3/t19-,23-,25-,27-/m1/s1", "smiles": "COc1cccc(OC)c1O[C@H]2OC[C@@H]3[C@H](OC[C@]23O[Si](C)(C)C(C)(C)C)c4cc(O)ccc4OC"}, {"compound_id": 2123626, "pref_name": "DESLORATADINE", "inchikey": "JAUOIFJMECXRGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2", "smiles": "Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1"}, {"compound_id": 3262104, "pref_name": "CLOFENCET", "inchikey": "PIZCXVUFSNPNON-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O3/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,18,19)", "smiles": "CCc1c(C(=O)O)c(=O)cnn1c1ccc(Cl)cc1"}, {"compound_id": 3429879, "pref_name": "SID22410823 ", "inchikey": "UAJSXFMZIHSLKG-NYYWCZLTSA-N", "inchi": "InChI=1S/C16H14O2S/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11,17H,1H3/b11-4+", "smiles": "CSc1ccc(\\C=C\\C(=O)c2ccc(O)cc2)cc1"}, {"compound_id": 3433594, "pref_name": "S-6-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZO[D]THIAZOL-2-YL O-ETHYL CARBONOTHIOATE", "inchikey": "MUNMTSNPOOABQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O4S2/c1-2-25-18(24)27-17-20-12-8-13(11(19)7-14(12)26-17)21-15(22)9-5-3-4-6-10(9)16(21)23/h7-8H,2-6H2,1H3", "smiles": "CCOC(=O)Sc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2s1"}, {"compound_id": 3442106, "pref_name": "(E)-METHYL 2-(2-(((Z)-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)(ETHYLTHIO)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "WDCNIHJJXIKCEI-RBMQLNKQSA-N", "inchi": "InChI=1S/C22H20F6N2O4S/c1-4-35-19(14-9-15(21(23,24)25)11-16(10-14)22(26,27)28)30-34-12-13-7-5-6-8-17(13)18(29-33-3)20(31)32-2/h5-11H,4,12H2,1-3H3/b29-18+,30-19-", "smiles": "CCS\\C(=N/OCc1ccccc1\\C(=N/OC)\\C(=O)OC)\\c2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3246905, "pref_name": "2,4,5-TRIMEO AMPHETAMINE", "inchikey": "TVSIMAWGATVNGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO3/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-8H,5,13H2,1-4H3", "smiles": "CC(CC1=CC(=C(C=C1OC)OC)OC)N"}, {"compound_id": 3438160, "pref_name": "REL-ZANTHODIOLINE", "inchikey": "GQGXEILPTLCMFO-OCCSQVGLSA-N", "inchi": "InChI=1S/C16H19NO5/c1-16(2)14(19)12(18)10-13(22-16)8-6-5-7-9(21-4)11(8)17(3)15(10)20/h5-7,12,14,18-19H,1-4H3/t12-,14+/m1/s1", "smiles": "COc1cccc2C3=C([C@@H](O)[C@H](O)C(C)(C)O3)C(=O)N(C)c12"}, {"compound_id": 2320281, "pref_name": "TROXERUTIN", "inchikey": "IYVFNTXFRYQLRP-VVSTWUKXSA-N", "inchi": "InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1", "smiles": "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3202399, "pref_name": "N-[2-[(2-CHLORO-4-NITROPHENYL)AZO]-5-[(1-METHYLPROPYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "SLMDSOHNJYMVJP-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20ClN5O3/c1-4-11(2)20-13-5-7-17(18(9-13)21-12(3)25)23-22-16-8-6-14(24(26)27)10-15(16)19/h5-11,20H,4H2,1-3H3,(H,21,25)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])NC(C)CC)C"}, {"compound_id": 3258951, "pref_name": "2-ACETOXYISOBUTYROYL CHLORIDE", "inchikey": "RBTCRFLJLUNCLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9ClO3/c1-4(8)10-6(2,3)5(7)9/h1-3H3", "smiles": "CC(=O)OC(C)(C)C(=O)Cl"}, {"compound_id": 2321595, "pref_name": "CLOBUTINOL", "inchikey": "KVHHQGIIZCJATJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3", "smiles": "CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1"}, {"compound_id": 3446765, "pref_name": "N-(BENZO[D][1,3]DIOXOL-5-YLMETHYL)DODECANAMIDE", "inchikey": "OEEILEFWAOHNIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-9-10-11-20(22)21-15-17-12-13-18-19(14-17)24-16-23-18/h12-14H,2-11,15-16H2,1H3,(H,21,22)", "smiles": "CCCCCCCCCCCC(=O)NCc1ccc2OCOc2c1"}, {"compound_id": 3454293, "pref_name": "1-HYDROXY-9-METHOXY-3,9-DIOXONONAN-2-AMINIUM CHLORIDE", "inchikey": "CIPUNPGTRHKUGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO4.ClH/c1-15-10(14)6-4-2-3-5-9(13)8(11)7-12;/h8,12H,2-7,11H2,1H3;1H", "smiles": "Cl.COC(=O)CCCCCC(=O)C(N)CO"}, {"compound_id": 3455796, "pref_name": "ETHYL 1-(4,6-DIMETHYLPYRIMIDIN-2-YL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "GVMHKZUDADIVFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O2/c1-5-19-12(18)11-7-10(4)16-17(11)13-14-8(2)6-9(3)15-13/h6-7H,5H2,1-4H3", "smiles": "CCOC(=O)c1cc(C)nn1c2nc(C)cc(C)n2"}, {"compound_id": 3252788, "pref_name": "2-(FURFURYLTHIO)ETHYLAMINE", "inchikey": "VSPDYEHKAMKDNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NOS/c8-3-5-10-6-7-2-1-4-9-7/h1-2,4H,3,5-6,8H2", "smiles": "[NH3+]CCSCc1ccco1"}, {"compound_id": 3214241, "pref_name": "2,7-DIMETHYLOCT-6-EN-4-ONE.", "inchikey": "FLWSXFDNJHUPRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)5-6-10(11)7-9(3)4/h5,9H,6-7H2,1-4H3", "smiles": "CC(C)CC(=O)CC=C(C)C"}, {"compound_id": 2124134, "pref_name": "GUAIFENESIN", "inchikey": "HSRJKNPTNIJEKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3", "smiles": "COc1ccccc1OCC(O)CO"}, {"compound_id": 3233113, "pref_name": "MALEAMIDE", "inchikey": "BSSNZUFKXJJCBG-UPHRSURJSA-N", "inchi": "InChI=1/C4H6N2O2/c5-3(7)1-2-4(6)8/h1-2H,(H2,5,7)(H2,6,8)", "smiles": "O=C(N)C=CC(=O)N"}, {"compound_id": 3228126, "pref_name": "N,N-DIMETHYLVALERAMIDE", "inchikey": "BNODIVYXTGTUPS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO/c1-4-5-6-7(9)8(2)3/h4-6H2,1-3H3", "smiles": "O=C(N(C)C)CCCC"}, {"compound_id": 3226650, "pref_name": "(E)-[2-[3-[5-(ACETYLAMINO)-2-HYDROXYPHENYL]-3-OXO-1-PROPENYL]PHENOXY]ACETIC ACID", "inchikey": "BNGGSJJCUYVTHW-SOFGYWHQSA-N", "inchi": "InChI=1/C19H17NO6/c1-12(21)20-14-7-9-17(23)15(10-14)16(22)8-6-13-4-2-3-5-18(13)26-11-19(24)25/h2-10,23H,11H2,1H3,(H,20,21)(H,24,25)", "smiles": "O=C(O)COC=1C=CC=CC1C=CC(=O)C2=CC(=CC=C2O)NC(=O)C"}, {"compound_id": 2128488, "pref_name": "TIVOZANIB", "inchikey": "SPMVMDHWKHCIDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC"}, {"compound_id": 3216746, "pref_name": "2-CHLORO-6-NITROANISOLE", "inchikey": "MSBUQNLLSANFDL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6ClNO3/c1-12-7-5(8)3-2-4-6(7)9(10)11/h2-4H,1H3", "smiles": "O=[N+]([O-])C=1C=CC=C(Cl)C1OC"}, {"compound_id": 3199778, "pref_name": "3,3,4,4,5,5,6,6-OCTAFLUORO-6-IODOHEX-1-ENE", "inchikey": "QZXYRRIBHBIXQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3F8I/c1-2-3(7,8)4(9,10)5(11,12)6(13,14)15/h2H,1H2", "smiles": "FC(F)(I)C(F)(F)C(F)(F)C(F)(F)C=C"}, {"compound_id": 3440342, "pref_name": "(E)-2,6-DIFLUORO-N-(4-((2,2,2-TRIFLUOROETHOXYIMINO)METHYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "UUZCZQDPHRGTAZ-LIMNOBDPSA-N", "inchi": "InChI=1S/C17H12F5N3O3/c18-12-2-1-3-13(19)14(12)15(26)25-16(27)24-11-6-4-10(5-7-11)8-23-28-9-17(20,21)22/h1-8H,9H2,(H2,24,25,26,27)/b23-8+", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(\\C=N\\OCC(F)(F)F)cc2"}, {"compound_id": 3209969, "pref_name": "1,3-PROPANEDIOL, 2-METHYL-2-PROPYL-", "inchikey": "JVZZUPJFERSVRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3", "smiles": "CCCC(C)(CO)CO"}, {"compound_id": 3253562, "pref_name": "DECYL ISONONYL PHTHALATE", "inchikey": "YZHDZDITQRCTQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H44O4/c1-4-5-6-7-8-9-11-16-21-30-26(28)24-19-14-15-20-25(24)27(29)31-22-17-12-10-13-18-23(2)3/h14-15,19-20,23H,4-13,16-18,21-22H2,1-3H3", "smiles": "CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C"}, {"compound_id": 3447087, "pref_name": "(17S, 18S, 21S, 22R)-RETICULATION-1", "inchikey": "BDGWQMLWIGDEKO-RMZJEPJKSA-N", "inchi": "InChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33+,34-,35+,36+/m0/s1", "smiles": "CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@@H](O)CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O"}, {"compound_id": 3260125, "pref_name": "2-(CHLOROMETHYL)BENZOYL CHLORIDE", "inchikey": "TXZFBHYDQGYOIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2", "smiles": "ClCc1ccccc1C(=O)Cl"}, {"compound_id": 3205226, "pref_name": "2,4-DIHYDRO-4,5-DIMETHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "BQCMHLUBBYCYFL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O/c1-8-9(2)12-13(11(8)14)10-6-4-3-5-7-10/h3-8H,1-2H3", "smiles": "O=C1N(N=C(C)C1C)C=2C=CC=CC2"}, {"compound_id": 3253679, "pref_name": "METHYL 3-SULFAMOYLTHIOPHENE-2-CARBOXYLATE", "inchikey": "PMXNPOJHBQDJKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO4S2/c1-11-6(8)5-4(2-3-12-5)13(7,9)10/h2-3H,1H3,(H2,7,9,10)", "smiles": "COC(=O)c1c(ccs1)S(=O)(=O)N"}, {"compound_id": 3257505, "pref_name": "N-[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]DODECANAMIDE", "inchikey": "BVTFPKVMGFMGFX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H40N4O/c1-2-3-4-5-6-7-8-9-10-11-18(23)22-17-16-21-15-14-20-13-12-19/h20-21H,2-17,19H2,1H3,(H,22,23)", "smiles": "O=C(NCCNCCNCCN)CCCCCCCCCCC"}, {"compound_id": 3435913, "pref_name": "1-(4-BROMOPHENYL)-3-(FURAN-2-YL)-3-(PHENYLTHIO)PROPAN-1-ONE", "inchikey": "SCRAQOYXJFJAGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15BrO2S/c20-15-10-8-14(9-11-15)17(21)13-19(18-7-4-12-22-18)23-16-5-2-1-3-6-16/h1-12,19H,13H2", "smiles": "Brc1ccc(cc1)C(=O)CC(Sc2ccccc2)c3occc3"}, {"compound_id": 3198154, "pref_name": "BENZENESULFONAMIDE, 4-[(1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRACENYL)THIO]-N-(3-ETHOXYPROPYL)-", "inchikey": "GLYMDZLRMMXZRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N2O6S2/c1-2-33-13-5-12-27-35(31,32)16-10-8-15(9-11-16)34-20-14-19(28)21-22(23(20)26)25(30)18-7-4-3-6-17(18)24(21)29/h3-4,6-11,14,27-28H,2,5,12-13,26H2,1H3", "smiles": "CCOCCCNS(=O)(=O)c1ccc(Sc2c(N)c3c(c(O)c2)C(=O)c2ccccc2C3=O)cc1"}, {"compound_id": 3209877, "pref_name": "O-BENZYL-L-TYROSINE", "inchikey": "KAFHLONDOVSENM-HNNXBMFYSA-N", "inchi": "InChI=1/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)", "smiles": "O=C(O)C(N)CC1=CC=C(OCC=2C=CC=CC2)C=C1"}, {"compound_id": 3203705, "pref_name": "INDOLIN-6-YLAMINE HYDROCHLORIDE", "inchikey": "AEQHIERKWLPMQK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N2.ClH/c9-7-2-1-6-3-4-10-8(6)5-7;/h1-2,5,10H,3-4,9H2;1H", "smiles": "Cl.NC1=CC=C2C(=C1)NCC2"}, {"compound_id": 3195324, "pref_name": "BENZENE, (CHLOROMETHYL)PENTAMETHYL-", "inchikey": "CXUAEBDTJFKMBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17Cl/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h6H2,1-5H3", "smiles": "Cc1c(C)c(C)c(CCl)c(C)c1C"}, {"compound_id": 3241566, "pref_name": "1-PROPANONE, 1-[2-(2-PROPEN-1-YLOXY)PHENYL]-", "inchikey": "XPHJGGYXHMULDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-3-9-14-12-8-6-5-7-10(12)11(13)4-2/h3,5-8H,1,4,9H2,2H3", "smiles": "CCC(=O)c1ccccc1OCC=C"}, {"compound_id": 3434914, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[3-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "FICLJJSNMIIPCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F4IN2O4S/c1-19(2,10-32(3,30)31)27-18(29)16-14(5-4-6-15(16)25)17(28)26-13-8-11(20(22,23)24)7-12(21)9-13/h4-9H,10H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "CC(C)(CS(=O)(=O)C)NC(=O)c1c(I)cccc1C(=O)Nc2cc(F)cc(c2)C(F)(F)F"}, {"compound_id": 3244361, "pref_name": "5,6,7,8-TETRAHYDRO-3-METHYLQUINOLINE", "inchikey": "GMMKZUPOLVXWFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h6-7H,2-5H2,1H3", "smiles": "Cc1cnc2CCCCc2c1"}, {"compound_id": 3198700, "pref_name": "N,N'-[3H-2,1-BENZOXATHIOL-3-YLIDENEBIS[(6-HYDROXY-5-METHYLPHEN-3,1-YLENE)METHYLENE]]BISGLYCINE S,S-DIOXIDE", "inchikey": "XLKKIJLSRAOTHH-UHFFFAOYSA-N", "inchi": "InChI=1/C27H28N2O9S/c1-15-7-17(9-20(25(15)34)28-13-23(30)31)11-27(19-5-3-4-6-22(19)39(36,37)38-27)12-18-8-16(2)26(35)21(10-18)29-14-24(32)33/h3-10,28-29,34-35H,11-14H2,1-2H3,(H,30,31)(H,32,33)", "smiles": "O=C(O)CNC1=CC(=CC(=C1O)C)CC2(OS(=O)(=O)C=3C=CC=CC32)CC=4C=C(NCC(=O)O)C(O)=C(C4)C"}, {"compound_id": 3446286, "pref_name": "6-ICOSANAMIDO-2-((4R)-4-((3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-TRIHYDROXY-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTANAMIDO)HEXANOIC ACID", "inchikey": "NCAOKPBSESLCED-JHGHULKWSA-N", "inchi": "InChI=1S/C50H90N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(56)51-32-23-22-24-42(48(58)59)52-46(57)29-26-36(2)39-27-28-40-47-41(35-44(55)50(39,40)4)49(3)31-30-38(53)33-37(49)34-43(47)54/h36-44,47,53-55H,5-35H2,1-4H3,(H,51,56)(H,52,57)(H,58,59)/t36-,37+,38-,39-,40+,41+,42?,43?,44+,47+,49+,50-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O"}, {"compound_id": 3202426, "pref_name": "S-TRIAZOLO[4,3-A]QUINOLINE", "inchikey": "PIRYKGLQLCKQPG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7N3/c1-2-4-9-8(3-1)5-6-10-12-11-7-13(9)10/h1-7H", "smiles": "N=1N=C2C=CC=3C=CC=CC3N2C1"}, {"compound_id": 3440527, "pref_name": "BITTERBARKOMYCIN", "inchikey": "UDHQNZMBFMIXGG-UOVRURQMSA-N", "inchi": 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"CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c3cc(Br)cc4CCOc34"}, {"compound_id": 3202115, "pref_name": "[2-[2-[4-[(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)METHYL]PHENOXY]ETHYLAMINO]PYRIDIN-3-YL] HYDROGEN SULFATE", "inchikey": "HOMPAUSQZJYDFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O7S2/c21-16-14(28-17(22)20-16)10-11-3-5-12(6-4-11)26-9-8-19-15-13(2-1-7-18-15)27-29(23,24)25/h1-7,14H,8-10H2,(H,18,19)(H,20,21,22)(H,23,24,25)", "smiles": "c1cc(c(nc1)NCCOc1ccc(cc1)CC1C(=NC(=O)S1)O)OS(=O)(=O)O"}, {"compound_id": 3255812, "pref_name": "ACETIC ACID, CHLORO-, PHENYL ESTER", "inchikey": "AGUWUIVKDXDKBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "ClCC(=O)Oc1ccccc1"}, {"compound_id": 3455040, "pref_name": "(1S,2S,4S,5S,6R,7S,9R,12R)-4,5,6,12-TETRAKIS(ACETYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-8-OXO-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "KVETUXWRUAFTQO-CMIPXZNVSA-N", "inchi": "InChI=1S/C29H34O13/c1-14(30)37-19-13-27(7,36)29-23(39-16(3)32)20(26(5,6)42-29)21(34)24(40-25(35)18-11-9-8-10-12-18)28(29,41-17(4)33)22(19)38-15(2)31/h8-12,19-20,22-24,36H,13H2,1-7H3/t19-,20+,22-,23+,24+,27-,28+,29-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)C)C(=O)[C@@H](OC(=O)c4ccccc4)[C@]3(OC(=O)C)[C@H]1OC(=O)C"}, {"compound_id": 3227930, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, DI-C7-9-BRANCHED AND LINEAR ALKYL ESTERS", "inchikey": "KRGVDPMPDFERJD-UHFFFAOYSA-N", "inchi": "InChI=1/C24H38O4/c1-7-19(8-2)17(5)15-27-23(25)21-13-11-12-14-22(21)24(26)28-16-18(6)20(9-3)10-4/h11-14,17-20H,7-10,15-16H2,1-6H3", "smiles": "O=C(OCC(C)C(CC)CC)C=1C=CC=CC1C(=O)OCC(C)C(CC)CC"}, {"compound_id": 3226579, "pref_name": "DODECANAMIDE, N-[2-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]-", "inchikey": "BYPXXACLPKXOFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H45N5O/c1-2-3-4-5-6-7-8-9-10-11-20(26)25-19-18-24-17-16-23-15-14-22-13-12-21/h22-24H,2-19,21H2,1H3,(H,25,26)", "smiles": "CCCCCCCCCCCC(=O)NCCNCCNCCNCCN"}, {"compound_id": 3219995, "pref_name": "3-(CYCLOPENTYLIDENE)CYCLOPENTAN-1-ONE", "inchikey": "GIJRNBKPTAAZNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c11-10-6-5-9(7-10)8-3-1-2-4-8/h1-7H2", "smiles": "O=C1CCC(=C2CCCC2)C1"}, {"compound_id": 3449954, "pref_name": "3-(4''-FLUOROPHENYL)-5-P-TOYLISOXAZOLE", "inchikey": "RODQBRQZLZVCQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12FNO/c1-11-2-4-13(5-3-11)16-10-15(18-19-16)12-6-8-14(17)9-7-12/h2-10H,1H3", "smiles": "Cc1ccc(cc1)c2onc(c2)c3ccc(F)cc3"}, {"compound_id": 3240266, "pref_name": "1,1,1,3,3,3-HEXAFLUOROISOPROPYLIDENEAMINE", "inchikey": "VVRCKMPEMSAMST-UHFFFAOYSA-N", "inchi": "InChI=1/C3HF6N/c4-2(5,6)1(10)3(7,8)9/h10H", "smiles": "FC(F)(F)C(=N)C(F)(F)F"}, {"compound_id": 3427504, "pref_name": "N-(4-CYANOPHENYLCARBAMOTHIOYL)-2-O-TOLYLACETIMIDAMIDE ", "inchikey": "KXCDHMASUPWSQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4S/c1-12-4-2-3-5-14(12)10-16(19)21-17(22)20-15-8-6-13(11-18)7-9-15/h2-9H,10H2,1H3,(H3,19,20,21,22)", "smiles": "Cc1ccccc1CC(=N)\\N=C(/S)\\Nc2ccc(cc2)C#N"}, {"compound_id": 3233902, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 1-HYDROXY-N-[2-(TETRADECYLOXY)PHENYL]-", "inchikey": "PDNBNYWQDIQNLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17-24-35-29-21-16-15-20-28(29)32-31(34)27-23-22-25-18-13-14-19-26(25)30(27)33/h13-16,18-23,33H,2-12,17,24H2,1H3,(H,32,34)", "smiles": "CCCCCCCCCCCCCCOc1c(NC(=O)c2ccc3ccccc3c2O)cccc1"}, {"compound_id": 3218491, "pref_name": "SCHEMBL14329530", "inchikey": "HYKWMZVCUBUWMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O3/c1-2-3-4-5-10-17-13-8-6-12-7-9-15(16)18-14(12)11-13/h6-9,11H,2-5,10H2,1H3", "smiles": "CCCCCCOc1ccc2ccc(=O)oc2c1"}, {"compound_id": 3451362, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N-(2-METHYL-4-OXO-2-PTOLYLTHIAZOLIDIN-3-YL)PROPANAMIDE", "inchikey": "HFISABVQHSRRQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19Cl3N2O3S/c1-11-4-6-13(7-5-11)20(3)25(18(26)10-29-20)24-19(27)12(2)28-17-9-15(22)14(21)8-16(17)23/h4-9,12H,10H2,1-3H3,(H,24,27)", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN2C(=O)CSC2(C)c3ccc(C)cc3"}, {"compound_id": 3257094, "pref_name": "(2-CHLOR-5-IOD-PHENYL)-(4-FLUORO-PHENYL)-METHANONE", "inchikey": "KNYGUQLVFSPVRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7ClFIO/c14-12-6-5-10(16)7-11(12)13(17)8-1-3-9(15)4-2-8/h1-7H", "smiles": "Fc1ccc(cc1)C(=O)c1cc(I)ccc1Cl"}, {"compound_id": 3449096, "pref_name": "1-(5-CHLORO-6-FLUOROPYRIDIN-3-YLMETHYL)-2-NITROIMINOIMIDAZOLIDINE", "inchikey": "MNVVEOQOSAGDSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClFN5O2/c10-7-3-6(4-13-8(7)11)5-15-2-1-12-9(15)14-16(17)18/h3-4H,1-2,5H2,(H,12,14)", "smiles": "[O-][N+](=O)\\N=C/1\\NCCN1Cc2cnc(F)c(Cl)c2"}, {"compound_id": 3428337, "pref_name": "TERT-BUTYL 4'-((1-(5-BENZAMIDO-2-CHLOROPHENYL)-3-ETHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "CXWWEEPXHXDTJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H33ClFN5O6S/c1-5-31-39-42(29-20-25(17-18-27(29)36)38-32(43)22-11-7-6-8-12-22)34(45)41(31)21-24-16-15-23(19-28(24)37)26-13-9-10-14-30(26)49(46,47)40-33(44)48-35(2,3)4/h6-20H,5,21H2,1-4H3,(H,38,43)(H,40,44)", "smiles": "CCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5ccccc5)ccc4Cl"}, {"compound_id": 3456897, "pref_name": "(E)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(5-METHYL-1,2,4-OXADIAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "FLDLCWIBDIGEHZ-ZBJSNUHESA-N", "inchi": "InChI=1S/C20H21N3O3/c1-13-9-10-14(2)18(11-13)25-12-16-7-5-6-8-17(16)19(22-24-4)20-21-15(3)26-23-20/h5-11H,12H2,1-4H3/b22-19+", "smiles": "CO\\N=C(/c1ccccc1COc2cc(C)ccc2C)\\c3noc(C)n3"}, {"compound_id": 3228557, "pref_name": "2-ETHYLHEXYL 2-METHYLPROPANOATE.", "inchikey": "FTYSFPPFCAOKDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4/h10-11H,5-9H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)C(C)C"}, {"compound_id": 3458437, "pref_name": "1-(1,3-DIPHENYLALLYLIDENE)-2-ISONICOTINOHYDRAZONE", "inchikey": "OWQVHPNKQSCIIN-GDTGVCFYSA-N", "inchi": "InChI=1S/C21H17N3O/c25-21(19-13-15-22-16-14-19)24-23-20(18-9-5-2-6-10-18)12-11-17-7-3-1-4-8-17/h1-16H,(H,24,25)/b12-11+,23-20-", "smiles": "O=C(N\\N=C(\\C=C\\c1ccccc1)/c2ccccc2)c3ccncc3"}, {"compound_id": 3456387, "pref_name": "CEDRELONE EPOXIDE", "inchikey": "IBNJHNQIFOUVMY-GJVOJSBZSA-N", "inchi": "InChI=1S/C26H30O6/c1-22(2)18-16(27)19(28)25(5)14(24(18,4)21-17(31-21)20(22)29)6-8-23(3)13(12-7-9-30-11-12)10-15-26(23,25)32-15/h7,9,11,13-15,17,21,27H,6,8,10H2,1-5H3/t13-,14+,15+,17+,21+,23-,24+,25-,26+/m0/s1", "smiles": "CC1(C)C(=O)[C@H]2O[C@H]2[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@H]6O[C@@]56[C@]4(C)C(=O)C(=C13)O)c7cocc7"}, {"compound_id": 3221037, "pref_name": "ACETIC ACID, OCTYL ESTER, BRANCHED", "inchikey": "DLNSFHIRHRZGJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-5-10(8(2)3)6-7-12-9(4)11/h8,10H,5-7H2,1-4H3", "smiles": "CCC(CCOC(C)=O)C(C)C"}, {"compound_id": 3459785, "pref_name": "5-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)METHYL]-4-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL", "inchikey": "OKSUGNWOTXMZAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N6OS/c26-18-22-21-17(24(18)15-4-2-1-3-5-15)13-19-14-6-7-16(20-12-14)23-8-10-25-11-9-23/h1-7,12,19H,8-11,13H2,(H,22,26)", "smiles": "Sc1nnc(CNc2ccc(nc2)N3CCOCC3)n1c4ccccc4"}, {"compound_id": 3241130, "pref_name": "BUTANEDIOIC ACID, 2-(2-BENZOTHIAZOLYLTHIO)-", "inchikey": "KRDSXENYLDIORL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO4S2/c13-9(14)5-8(10(15)16)18-11-12-6-3-1-2-4-7(6)17-11/h1-4,8H,5H2,(H,13,14)(H,15,16)", "smiles": "OC(=O)CC(Sc1nc2ccccc2s1)C(O)=O"}, {"compound_id": 3450466, "pref_name": "1,7-DIBROMO-2,8-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "JNWQVRIIIDLOAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Br2N2/c1-10-3-5-14-12(16(10)18)7-20-9-21(14)8-13-15(20)6-4-11(2)17(13)19/h3-6H,7-9H2,1-2H3", "smiles": "Cc1ccc2N3CN(Cc2c1Br)c4ccc(C)c(Br)c4C3"}, {"compound_id": 3258913, "pref_name": "2-NORBORNENE-5,6-DICARBOXYLIC ANHYDRIDE", "inchikey": "KNDQHSIWLOJIGP-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2/t4-,5+,6-,7-/m0/s1", "smiles": "O=C1OC(=O)C2C3CC(C=C3)C12"}, {"compound_id": 3220309, "pref_name": "N-(2-BROMOPROPIONYL)-3-PHENYL-DL-ALANINE", "inchikey": "DMSBFCNMHVOUMI-HTLJXXAVSA-N", "inchi": "InChI=1/C12H14BrNO3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,14,15)(H,16,17)", "smiles": "O=C(O)C(NC(=O)C(Br)C)CC=1C=CC=CC1"}, {"compound_id": 3243304, "pref_name": "2-CHLOROPROPIOPHENONE", "inchikey": "AXCPQHPNAZONTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3", "smiles": "CC(Cl)C(=O)c1ccccc1"}, {"compound_id": 3227481, "pref_name": "DECYL DOCOSANOATE", "inchikey": "KSCAZGPKPGSMTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H64O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32(33)34-31-29-27-25-12-10-8-6-4-2/h3-31H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC"}, {"compound_id": 3259675, "pref_name": "2-(4-METHYLPHENYL)INDOLIZINE", "inchikey": "DCLHWYSXBSMRRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N/c1-12-5-7-13(8-6-12)14-10-15-4-2-3-9-16(15)11-14/h2-11H,1H3", "smiles": "Cc1ccc(cc1)c2cn3ccccc3c2"}, {"compound_id": 3204074, "pref_name": "(S)-3,4,5,6-TETRAHYDRO-5-METHYL-1-PHENYL-1H-2,5-BENZOXAZOCINE HYDROCHLORIDE", "inchikey": "CNNVSINJDJNHQK-LMOVPXPDSA-N", "inchi": "InChI=1/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H", "smiles": "Cl.CN1CCO[C@@H](c2ccccc2)c3ccccc3C1"}, {"compound_id": 3450525, "pref_name": "4-(3-CHLORO-4-FLUOROPHENYL)-8-FLUORO-1H-BENZO[D][1,2]OXAZINE", "inchikey": "MFUMMOKCOLPINA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClF2NO/c15-11-6-8(4-5-13(11)17)14-9-2-1-3-12(16)10(9)7-19-18-14/h1-6H,7H2", "smiles": "Fc1ccc(cc1Cl)C2=NOCc3c(F)cccc23"}, {"compound_id": 3254553, "pref_name": "SPIRO[BICYCLO[2.2.1]HEPTANE-2,5'-[1,3]DIOXANE], 2'-METHYL-", "inchikey": "HSNHBDAGWWAPOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-8-12-6-11(7-13-8)5-9-2-3-10(11)4-9/h8-10H,2-7H2,1H3", "smiles": "CC1OCC2(CO1)CC3CCC2C3"}, {"compound_id": 3456181, "pref_name": "N-(3-METHYLPYRIDIN-4-YL)-1-PHENYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "IABNTNXHBPRWKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13F3N4O/c1-11-9-21-8-7-14(11)22-16(25)13-10-24(12-5-3-2-4-6-12)23-15(13)17(18,19)20/h2-10H,1H3,(H,21,22,25)", "smiles": "Cc1cnccc1NC(=O)c2cn(nc2C(F)(F)F)c3ccccc3"}, {"compound_id": 3213264, "pref_name": "DITRIDECYL GLUTARATE", "inchikey": "FVBSDVQDRFRKRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H60O4/c1-3-5-7-9-11-13-15-17-19-21-23-28-34-30(32)26-25-27-31(33)35-29-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3", "smiles": "CCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCC"}, {"compound_id": 3235718, "pref_name": "PHYTOL", "inchikey": "BOTWFXYSPFMFNR-PYDDKJGSSA-N", "inchi": "InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)=CCO"}, {"compound_id": 3225684, "pref_name": "C12 ALKYLAMINO SULFOSUCCINATE", "inchikey": "HXEREAMWPOAXOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H29NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-17-15(18)13-14(16(17)19)23(20,21)22/h14H,2-13H2,1H3,(H,20,21,22)", "smiles": "O=C1N(CCCCCCCCCCCC)C(C(C1)S(=O)(O)=O)=O"}, {"compound_id": 3432737, "pref_name": "(E)-3-(4-METHOXYPHENYL)-1-(NAPHTHALEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "VZFRSPMIFYIXSS-MDWZMJQESA-N", "inchi": "InChI=1S/C20H16O2/c1-22-19-11-6-15(7-12-19)8-13-20(21)18-10-9-16-4-2-3-5-17(16)14-18/h2-14H,1H3/b13-8+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc3ccccc3c2)cc1"}, {"compound_id": 3431237, "pref_name": "4-(3-P-TOLYL-1H-INDOL-2-YL)BENZENESULFONAMIDE", "inchikey": "ZXUOLRALFCWKSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N2O2S/c1-14-6-8-15(9-7-14)20-18-4-2-3-5-19(18)23-21(20)16-10-12-17(13-11-16)26(22,24)25/h2-13,23H,1H3,(H2,22,24,25)", "smiles": "Cc1ccc(cc1)c2c([nH]c3ccccc23)c4ccc(cc4)S(=O)(=O)N"}, {"compound_id": 3453497, "pref_name": "2-(2-OXOINDOLIN-3-YLIDENE)-N-(3-(TRIFLUOROMETHYL)PHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "BUMKBKBKYFGVRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N4OS/c17-16(18,19)9-4-3-5-10(8-9)20-15(25)23-22-13-11-6-1-2-7-12(11)21-14(13)24/h1-8H,(H2,20,23,25)(H,21,22,24)", "smiles": "FC(F)(F)c1cccc(NC(=S)N\\N=C\\2/C(=O)Nc3ccccc23)c1"}, {"compound_id": 3192818, "pref_name": "CARBAMIC ACID, (HYDROXYMETHYL)-, 1-METHYLETHYL ESTER", "inchikey": "DDAPWCYXRCDPQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO3/c1-4(2)9-5(8)6-3-7/h4,7H,3H2,1-2H3,(H,6,8)", "smiles": "CC(C)OC(=O)NCO"}, {"compound_id": 3443534, "pref_name": "BENZOIC ACID 1-(3-METHYL)BUTYL ESTER", "inchikey": "MLLAPOCBLWUFAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(C)CCOC(=O)c1ccccc1"}, {"compound_id": 3212838, "pref_name": "[1,1'-BICYCLOHEXYL]-4-CARBONITRILE, 4'-PROPYL-, (TRANS,TRANS)-", "inchikey": "GPKWICXATIXXQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h13-16H,2-11H2,1H3/t13-,14-,15+,16-", "smiles": "CCCC1CCC(CC1)C1CCC(CC1)C#N"}, {"compound_id": 3217694, "pref_name": "(S)-5-OXO-N,N-DIPROPYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "ODKKEMNVADJPKL-VIFPVBQESA-N", "inchi": "InChI=1S/C11H20N2O2/c1-3-7-13(8-4-2)11(15)9-5-6-10(14)12-9/h9H,3-8H2,1-2H3,(H,12,14)/t9-/m0/s1", "smiles": "CCCN(CCC)C(=O)C1CCC(=O)N1"}, {"compound_id": 3195524, "pref_name": "MIRTAZAPINE,N-DESMETHYL", "inchikey": "FGLAMNFOHWVQOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2", "smiles": "C1CN2C(CN1)c1ccccc1Cc1cccnc21"}, {"compound_id": 3220663, "pref_name": "2-(2,4-DICHLOROPHENOXY)PROPIONAMIDE", "inchikey": "PCWMWJKZXONNDD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9Cl2NO2/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H2,12,13)", "smiles": "O=C(N)C(OC1=CC=C(Cl)C=C1Cl)C"}, {"compound_id": 3442468, "pref_name": "ETHYL 3-(4-CHLORO-2-FLUORO-5-(PROP-1-YNYLOXY)PHENYL)-7-(METHYLTHIO)-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "PWQCFMYTPLRJMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClFN5O4S/c1-4-6-28-12-8-11(10(19)7-9(12)18)23-17(26)24-14(20-22-23)13(15(21-24)29-3)16(25)27-5-2/h7-8H,5H2,1-3H3", "smiles": "CCOC(=O)c1c(SC)nn2C(=O)N(N=Nc12)c3cc(OC#CC)c(Cl)cc3F"}, {"compound_id": 3233271, "pref_name": "3,4P-DIMETHOXY-5,7,3P-TRIHYDROXYFLAVONE", "inchikey": "ZSPZNFOLWQEVQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3", "smiles": "COc1ccc(cc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)OC"}, {"compound_id": 2123936, "pref_name": "ETHOTOIN", "inchikey": "SZQIFWWUIBRPBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)", "smiles": "CCN1C(=O)NC(c2ccccc2)C1=O"}, {"compound_id": 3240693, "pref_name": "3-CARBOXY-5-(4-CHLOROBENZOYL)-1,4-DIMETHYL-1H-PYRROLE-2-ACETIC ACID", "inchikey": "DPCBHULRLBCPAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClNO5/c1-8-13(16(22)23)11(7-12(19)20)18(2)14(8)15(21)9-3-5-10(17)6-4-9/h3-6H,7H2,1-2H3,(H,19,20)(H,22,23)", "smiles": "Cn1c(CC(=O)O)c(C(=O)O)c(C)c1C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3257046, "pref_name": "N-BENZYL-11-BROMOUNDECANAMIDE", "inchikey": "MFJWNWDVRYECRV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28BrNO/c19-15-11-6-4-2-1-3-5-10-14-18(21)20-16-17-12-8-7-9-13-17/h7-9,12-13H,1-6,10-11,14-16H2,(H,20,21)", "smiles": "O=C(NCC=1C=CC=CC1)CCCCCCCCCCBr"}, {"compound_id": 3439653, "pref_name": "N'-(2,4-DICHLOROBENZYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "VKUMRPHKEMAYEW-REZTVBANSA-N", "inchi": "InChI=1S/C14H14Cl2N4O2/c1-9-2-5-14(22)20(19-9)8-13(21)18-17-7-10-3-4-11(15)6-12(10)16/h3-4,6-7H,2,5,8H2,1H3,(H,18,21)/b17-7+", "smiles": "CC1=NN(CC(=O)N\\N=C\\c2ccc(Cl)cc2Cl)C(=O)CC1"}, {"compound_id": 3228821, "pref_name": "2-AMINONAPHTHALENE-1,5-DISULFONIC ACID", "inchikey": "YAIKCRUPEVOINQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO6S2/c11-8-5-4-6-7(10(8)19(15,16)17)2-1-3-9(6)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)", "smiles": "Nc1ccc2c(cccc2c1S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3225376, "pref_name": "DICHLOROMETHYL(2-PHENYLETHYL)SILANE", "inchikey": "JNNVRERMTRDHDL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12Cl2Si/c10-9(11)12-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2", "smiles": "ClC(Cl)[SiH2]CCC=1C=CC=CC1"}, {"compound_id": 3212585, "pref_name": "C.I. PIGMENT VIOLET 52", "inchikey": "YHFOLWDIFQVELV-UHFFFAOYSA-L", "inchi": "InChI=1S/C17H14N2O8S2.Sr/c1-27-11-3-6-14(16(9-11)29(24,25)26)18-19-17-13-5-4-12(28(21,22)23)8-10(13)2-7-15(17)20;/h2-9,18H,1H3,(H,21,22,23)(H,24,25,26);/q;+2/p-2", "smiles": "[Sr++].COC1=CC(=C(NN=C2C(=O)C=CC3=CC(=CC=C23)S([O-])(=O)=O)C=C1)S([O-])(=O)=O"}, {"compound_id": 3242498, "pref_name": "(2H12)CYCLOHEXANOL", "inchikey": "HPXRVTGHNJAIIH-BFHGLDALSA-N", "inchi": "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2/i1D2,2D2,3D2,4D2,5D2,6D,7D", "smiles": "[2H]OC1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]"}, {"compound_id": 3448630, "pref_name": "(2-(4-FLUOROPHENYLIMINO)OXAZOLIDINE-4,4-DIYL)DIMETHANOL", "inchikey": "YJEOIMQDJHYPNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13FN2O3/c12-8-1-3-9(4-2-8)13-10-14-11(5-15,6-16)7-17-10/h1-4,15-16H,5-7H2,(H,13,14)", "smiles": "OCC1(CO)CO\\C(=N/c2ccc(F)cc2)\\N1"}, {"compound_id": 3446681, "pref_name": "2-(2-CYCLOPENTYLIDENEHYDRAZINO)-4-METHYLBENZO[D]THIAZOLE", "inchikey": "DWHLEHJAUCQTAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3S/c1-9-5-4-8-11-12(9)14-13(17-11)16-15-10-6-2-3-7-10/h4-5,8H,2-3,6-7H2,1H3,(H,14,16)", "smiles": "Cc1cccc2sc(NN=C3CCCC3)nc12"}, {"compound_id": 3257243, "pref_name": "ACETIC ACID, 2,2-DICHLORO-, METHYL ESTER", "inchikey": "HKMLRUAPIDAGIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3", "smiles": "COC(=O)C(Cl)Cl"}, {"compound_id": 3217044, "pref_name": "21-DEOXYCORTISONE", "inchikey": "PUKLDDOGISCFCP-JSQCKWNTSA-N", "inchi": "InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C"}, {"compound_id": 2323811, "pref_name": "ZIBOTENTAN", "inchikey": "FJHHZXWJVIEFGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)", "smiles": "COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1"}, {"compound_id": 3236127, "pref_name": "ETHYL HYDROXYMETHOXYBENZOATE", "inchikey": "AUYJJTVZTXEPIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-2-13-10(12)8-5-3-4-6-9(8)14-7-11/h3-6,11H,2,7H2,1H3", "smiles": "CCOC(=O)c1c(OCO)cccc1"}, {"compound_id": 3213729, "pref_name": "ACETIC ACID, [(3,5,6-TRICHLORO-2-PYRIDINYL)OXY]-, ETHYL ESTER", "inchikey": "KXAVVWXJUDQGDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl3NO3/c1-2-15-7(14)4-16-9-6(11)3-5(10)8(12)13-9/h3H,2,4H2,1H3", "smiles": "CCOC(=O)COc1nc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3220189, "pref_name": "1,1'-OXYDIOCTAN-2-OL", "inchikey": "TVPBCGITZQHSSI-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34O3/c1-3-5-7-9-11-15(17)13-19-14-16(18)12-10-8-6-4-2/h15-18H,3-14H2,1-2H3", "smiles": "OC(COCC(O)CCCCCC)CCCCCC"}, {"compound_id": 3242983, "pref_name": "2-CYCLOPENTENE-1-ACETIC ACID, 2-ETHYLBUTYL ESTER", "inchikey": "KCCAJFPBAQGCQC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-3-11(4-2)10-15-13(14)9-12-7-5-6-8-12/h5,7,11-12H,3-4,6,8-10H2,1-2H3", "smiles": "O=C(OCC(CC)CC)CC1C=CCC1"}, {"compound_id": 3240771, "pref_name": "(1A,4\u00df,6A)-4,7,7-TRIMETHYLBICYCLO[4.1.0]HEPTAN-3-ONE", "inchikey": "ABSCYWMYRVUUIC-RNJXMRFFSA-N", "inchi": "InChI=1/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3", "smiles": "C[C@H]1C[C@@H]2[C@H](CC1=O)C2(C)C"}, {"compound_id": 3193839, "pref_name": "AKUAMMINE", "inchikey": "YILKZADAWNUTTB-QLWRWLBVSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/b13-4-/t15-,18-,20-,21-,22+/m0/s1", "smiles": "C/C=C1/CN2CC[C@@]34C5=C(C=CC(=C5)O)N([C@@]36[C@@H]2C[C@H]1[C@@]4(CO6)C(=O)OC)C"}, {"compound_id": 3204614, "pref_name": "N-[3-[(2,3-DIHYDROXYPROPYL)AMINO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "NOZUFNYPCCFIKF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N2O4/c1-8(16)14-9-3-4-12(18-2)11(5-9)13-6-10(17)7-15/h3-5,10,13,15,17H,6-7H2,1-2H3,(H,14,16)", "smiles": "O=C(NC1=CC=C(OC)C(=C1)NCC(O)CO)C"}, {"compound_id": 3459977, "pref_name": "(2Z,4Z)-9-CHLORO-10-METHYL-N-(2-MORPHOLINOETHYL)-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLINE-2-AMINE", "inchikey": "DVUYUIPCIXWDGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN5OS/c1-12-15(19)3-2-13-10-14-11-21-23-18(26-17(14)22-16(12)13)20-4-5-24-6-8-25-9-7-24/h2-3,10-11H,4-9H2,1H3,(H,20,23)", "smiles": "Cc1c(Cl)ccc2cc3C=NN=C(NCCN4CCOCC4)Sc3nc12"}, {"compound_id": 3457953, "pref_name": "4-[1-PHENYL-4-(2H-TETRAZOL-5-YL)-1H-PYRAZOL-3-YL]PHENOL", "inchikey": "RXIJWDGHUJINFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N6O/c23-13-8-6-11(7-9-13)15-14(16-17-20-21-18-16)10-22(19-15)12-4-2-1-3-5-12/h1-10,23H,(H,17,18,20,21)", "smiles": "Oc1ccc(cc1)c2nn(cc2c3nn[nH]n3)c4ccccc4"}, {"compound_id": 3257580, "pref_name": "2-[2-(3,5-DIPHENYL-1H-PYRAZOL-1-YL)VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM CHLORIDE", "inchikey": "ONNDCIUKMBBJBQ-UHFFFAOYSA-M", "inchi": "InChI=1/C28H26N3.ClH/c1-28(2)23-16-10-11-17-25(23)30(3)27(28)18-19-31-26(22-14-8-5-9-15-22)20-24(29-31)21-12-6-4-7-13-21;/h4-20H,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].N1=C(C=C(C=2C=CC=CC2)N1C=CC3=[N+](C=4C=CC=CC4C3(C)C)C)C=5C=CC=CC5"}, {"compound_id": 3441337, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(4-CHLORO-2-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "BHTBYRSTMULLFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl2FN4O3/c1-17(2,3)24-16(25)14(19)12(7-21-24)26-8-13-22-23-15(27-13)10-5-4-9(18)6-11(10)20/h4-7H,8H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccc(Cl)cc3F"}, {"compound_id": 3215984, "pref_name": "[2-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL]TRIMETHYLAMMONIUM", "inchikey": "TZXATTMVGZDPHM-UHFFFAOYSA-N", "inchi": "InChI=1/C19H25ClN5O2/c1-5-23(12-13-25(2,3)4)16-8-6-15(7-9-16)21-22-19-11-10-17(24(26)27)14-18(19)20/h6-11,14H,5,12-13H2,1-4H3/q+1", "smiles": "Clc2cc(ccc2N=Nc1ccc(cc1)N(CC)CC[N+](C)(C)C)[N+]([O-])=O"}, {"compound_id": 3256042, "pref_name": "PROTERGURIDE", "inchikey": "FCRJELOYDVBTGW-ILZDJORESA-N", "inchi": "InChI=1S/C22H32N4O/c1-4-10-26-14-16(24-22(27)25(5-2)6-3)12-18-17-8-7-9-19-21(17)15(13-23-19)11-20(18)26/h7-9,13,16,18,20,23H,4-6,10-12,14H2,1-3H3,(H,24,27)/t16-,18+,20+/m0/s1", "smiles": "CCCN1C[C@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)NC(=O)N(CC)CC"}, {"compound_id": 3427928, "pref_name": "SID92763749 ", "inchikey": "OMSFZBMJHQNEQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N5O2/c1-21(2)8-7-18-12-4-5-13-16-15(12)17(24)11-9-10(23)3-6-14(11)22(16)20-19-13/h3-6,9,18,23H,7-8H2,1-2H3", "smiles": "CN(C)CCNc1ccc2nnn3c4ccc(O)cc4C(=O)c1c23"}, {"compound_id": 3213345, "pref_name": "BUTANOIC ACID, 1-ETHENYL-1,5-DIMETHYL-4-HEXEN-1-YL ESTER", "inchikey": "FHLGUOHLUFIAAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3", "smiles": "CCCC(=O)OC(C)(CCC=C(C)C)C=C"}, {"compound_id": 3443311, "pref_name": "N-(4-NITROBENZYLIDENE)(PYRIDIN-3-YL)METHANAMINE", "inchikey": "ZARQLSXLAYXRTQ-OVCLIPMQSA-N", "inchi": "InChI=1S/C13H11N3O2/c17-16(18)13-5-3-11(4-6-13)8-15-10-12-2-1-7-14-9-12/h1-9H,10H2/b15-8+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\Cc2cccnc2)cc1"}, {"compound_id": 3428483, "pref_name": "BUTEIN", "inchikey": "AYMYWHCQALZEGT-ORCRQEGFSA-N", "inchi": "InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+", "smiles": "Oc1ccc(C(=O)\\C=C\\c2ccc(O)c(O)c2)c(O)c1"}, {"compound_id": 3258267, "pref_name": "SODIUM HYDROGEN 4-[[4-(ETHYLAMINO)-M-TOLYL][4-(ETHYLIMINO)-3-METHYLCYCLOHEXA-2,5-DIEN-1-YLIDENE]METHYL]BENZENE-1,3-DISULPHONATE", "inchikey": "VVLFAAMTGMGYBS-UHFFFAOYSA-M", "inchi": "InChI=1/C25H28N2O6S2.Na.H2/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33;;/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);;1H/q;2*+1/p-2", "smiles": "[H+].[Na+].O=S(=O)([O-])C1=CC=C(C(=C1)S(=O)(=O)[O-])C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(NCC)C(=C3)C"}, {"compound_id": 3258433, "pref_name": "C15 ALCOHOL, 3 EO, 3 PO", "inchikey": "VAQXWPLFVVZNLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-34-25-28(2)36-27-30(4)37-26-29(3)35-24-23-33-22-21-32-20-18-31/h28-31H,5-27H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCOCC(OCC(OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 3447980, "pref_name": "N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)ETHANETHIOAMIDE", "inchikey": "JOKKJNAUFJWANG-SFQUDFHCSA-N", "inchi": "InChI=1S/C13H11F3N2S2/c1-8-7-18(12(20-8)17-9(2)19)11-5-3-4-10(6-11)13(14,15)16/h3-7H,1-2H3/b17-12+", "smiles": "CC(=S)\\N=C/1\\SC(=CN1c2cccc(c2)C(F)(F)F)C"}, {"compound_id": 3259244, "pref_name": "A-D-TALOPYRANOSE", "inchikey": "WQZGKKKJIJFFOK-URLGYRAOSA-N", "inchi": "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2", "smiles": "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3239262, "pref_name": "N,N'-DIOCTADECYLADIPAMIDE", "inchikey": "QIJSQGXDFAYEAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43-41(45)37-33-34-38-42(46)44-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,43,45)(H,44,46)", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)CCCCC(=O)NCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3247137, "pref_name": "2',5-DICHLORO-2-(3-HYDROXYMETHYL-5-METHYL-4H-1,2,4-TRIAZOL-4-YL)BENZOPHENONE", "inchikey": "AXAAMTSBUQOVSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl2N3O2/c1-10-20-21-16(9-23)22(10)15-7-6-11(18)8-13(15)17(24)12-4-2-3-5-14(12)19/h2-8,23H,9H2,1H3", "smiles": "Cc1nnc(CO)n1c1ccc(Cl)cc1C(=O)c1ccccc1Cl"}, {"compound_id": 3239005, "pref_name": "IOCARMIC ACID", "inchikey": "SMQYOVYWPWASGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)", "smiles": "CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NC)c2I)c(I)c(C(O)=O)c1I"}, {"compound_id": 3450861, "pref_name": "N-(4-(4-CYANOPHENOXY)BENZYL)-3-ETHYL-1-METHYL-N-(2-METHYLBUTANOYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "LZWKNXLCDMJWKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N4O3/c1-5-18(3)25(31)30(26(32)24-15-21(6-2)28-29(24)4)17-20-9-13-23(14-10-20)33-22-11-7-19(16-27)8-12-22/h7-15,18H,5-6,17H2,1-4H3", "smiles": "CCC(C)C(=O)N(Cc1ccc(Oc2ccc(cc2)C#N)cc1)C(=O)c3cc(CC)nn3C"}, {"compound_id": 3446548, "pref_name": "3-CHLORO-N-(2,6-DINITRO-4-(TRIFLUOROMETHYL)-3-(4-(TRIFLUOROMETHYL)PHENOXY)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "BRJZBHOWDZWQEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H8ClF9N4O5/c21-12-5-9(19(25,26)27)7-31-17(12)32-14-13(33(35)36)6-11(20(28,29)30)16(15(14)34(37)38)39-10-3-1-8(2-4-10)18(22,23)24/h1-7H,(H,31,32)", "smiles": "[O-][N+](=O)c1cc(c(Oc2ccc(cc2)C(F)(F)F)c(c1Nc3ncc(cc3Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3261119, "pref_name": "SETAZINDOL", "inchikey": "GMQRLEHODLAXAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClNO/c1-17-10-12-4-2-3-5-14(12)15(18)11-6-8-13(16)9-7-11/h2-9,15,17-18H,10H2,1H3", "smiles": "CNCc1ccccc1C(O)c2ccc(Cl)cc2"}, {"compound_id": 3230518, "pref_name": "PENTACHLORONITROBENZENE", "inchikey": "LKPLKUMXSAEKID-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9", "smiles": "Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)N(=O)=O"}, {"compound_id": 3446850, "pref_name": "2-BROMO-1-(6-BROMONAPHTHALEN-2-YL)ETHANONE", "inchikey": "CVLAZUXWINTOCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br2O/c13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10/h1-6H,7H2", "smiles": "BrCC(=O)c1ccc2cc(Br)ccc2c1"}, {"compound_id": 3262184, "pref_name": "4-METHYLHEX-1-ENE", "inchikey": "SUWJESCICIOQHO-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14/c1-4-6-7(3)5-2/h4,7H,1,5-6H2,2-3H3", "smiles": "C=CCC(C)CC"}, {"compound_id": 3217022, "pref_name": "N1-BUTYL-N6-(4-CHLOROPHENYL)-8-HYDROXYNAPHTHALENE-1,6-DISULPHONAMIDE", "inchikey": "IMRRSJBOOMBNRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN2O5S2/c1-2-3-11-22-30(27,28)19-6-4-5-14-12-17(13-18(24)20(14)19)29(25,26)23-16-9-7-15(21)8-10-16/h4-10,12-13,22-24H,2-3,11H2,1H3", "smiles": "CCCCNS(=O)(=O)c1cccc2c1c(O)cc(c2)S(=O)(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3460808, "pref_name": "4-CARBOXY-2-PHENYL-1-(2-PHENYL-2-((4-P-TOLYLTHIAZOL-2(5H)-YLIDENE)HYDRAZONO)ETHYL)QUINOLINIUM", "inchikey": "FBRGUDRTRUHMOZ-YUTVWSOMSA-N", "inchi": "InChI=1S/C33H24N4O2S.HI/c38-32(39)27-20-31(25-16-8-3-9-17-25)37(30-19-11-10-18-26(27)30)21-28(23-12-4-1-5-13-23)35-36-33-34-29(22-40-33)24-14-6-2-7-15-24;/h1-20H,21-22H2;1H/b35-28-,36-33-;", "smiles": "[I-].OC(=O)c1cc(c2ccccc2)[n+](C\\C(=N\\N=C\\3/SCC(=N3)c4ccccc4)\\c5ccccc5)c6ccccc16"}, {"compound_id": 3444826, "pref_name": "5-(((4-FLUOROBENZYL)(PHENETHYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "NPOUBCMWTSCDDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24FNO2/c1-27-23-12-9-20(15-22(23)26)17-25(14-13-18-5-3-2-4-6-18)16-19-7-10-21(24)11-8-19/h2-12,15,26H,13-14,16-17H2,1H3", "smiles": "COc1ccc(CN(CCc2ccccc2)Cc3ccc(F)cc3)cc1O"}, {"compound_id": 3434579, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-O-TOLYLETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "RAMRQMAJZNZMNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN4O2S/c1-13(2)25-22(29)21(18-9-7-6-8-14(18)3)28(17-11-10-15(4)19(24)12-17)23(30)20-16(5)31-27-26-20/h6-13,21H,1-5H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccccc3C"}, {"compound_id": 3441295, "pref_name": "N'1,N'4-BIS(4-NITROBENZYLIDENE)PIPERAZINE-1,4-BIS(CARBOTHIOHYDRAZIDE)", "inchikey": "HGPFRHZWAWIGEO-JFMUQQRKSA-N", "inchi": "InChI=1S/C20H20N8O4S2/c29-27(30)17-5-1-15(2-6-17)13-21-23-19(33)25-9-11-26(12-10-25)20(34)24-22-14-16-3-7-18(8-4-16)28(31)32/h1-8,13-14H,9-12H2,(H,23,33)(H,24,34)/b21-13+,22-14+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\NC(=S)N2CCN(CC2)C(=S)N\\N=C\\c3ccc(cc3)[N+](=O)[O-])cc1"}, {"compound_id": 2320171, "pref_name": "CINOXATE", "inchikey": "CMDKPGRTAQVGFQ-RMKNXTFCSA-N", "inchi": "InChI=1S/C14H18O4/c1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h4-9H,3,10-11H2,1-2H3/b9-6+", "smiles": "CCOCCOC(=O)/C=C/c1ccc(OC)cc1"}, {"compound_id": 3428709, "pref_name": "11-AMINO-2-(2-DIMETHYLAMINO-ETHYL)-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "KJDQEAYPSNOTSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O2/c1-22(2)9-10-23-19(24)14-7-3-5-12-11-13-6-4-8-15(21)17(13)18(16(12)14)20(23)25/h3-8,11H,9-10,21H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4cccc(N)c4c(C1=O)c23"}, {"compound_id": 3213449, "pref_name": "3-METHYL-4-PHENYLBUTYRALDEHYDE", "inchikey": "GNQAZNILNLQRJV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O/c1-10(7-8-12)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3", "smiles": "O=CCC(C)CC=1C=CC=CC1"}, {"compound_id": 3459205, "pref_name": "3A,4,9,9A-TETRAHYDRO-2-[(2-METHYL)TETRAHYDROFURAN)]-4,9[1',2']-BENZENO-1H BENZ-[F]-ISOINDOLE-1,3-(2H)-DIONE", "inchikey": "NSTBSPBLVYKLAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21NO3/c25-22-20-18-14-7-1-2-8-15(14)19(17-10-4-3-9-16(17)18)21(20)23(26)24(22)12-13-6-5-11-27-13/h1-4,7-10,13,18-21H,5-6,11-12H2", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1CC6CCCO6"}, {"compound_id": 2321910, "pref_name": "BISOCTRIZOLE", "inchikey": "FQUNFJULCYSSOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3", "smiles": "CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1"}, {"compound_id": 3246230, "pref_name": "CYCLOHEXADECANONE", "inchikey": "LXJDKGYSHYYKFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h1-15H2", "smiles": "O=C1CCCCCCCCCCCCCCC1"}, {"compound_id": 3237706, "pref_name": "2',3'-O-ISOPROPYLIDENE-6-THIOINOSINE", "inchikey": "HXZCOKXEDYVENB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N4O4S/c1-13(2)20-8-6(3-18)19-12(9(8)21-13)17-5-16-7-10(17)14-4-15-11(7)22/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,22)", "smiles": "S=C1NC=NC2=C1N=CN2C3OC(CO)C4OC(OC34)(C)C"}, {"compound_id": 3255011, "pref_name": "2,6-BIS[(1-OXOHEXYL)AMINO]HEXANAMIDE", "inchikey": "KSSYXNYJPHPNLU-UHFFFAOYSA-N", "inchi": "InChI=1/C18H35N3O3/c1-3-5-7-12-16(22)20-14-10-9-11-15(18(19)24)21-17(23)13-8-6-4-2/h15H,3-14H2,1-2H3,(H2,19,24)(H,20,22)(H,21,23)", "smiles": "O=C(NCCCCC(NC(=O)CCCCC)C(=O)N)CCCCC"}, {"compound_id": 3453834, "pref_name": "N-(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YLCARBAMOYL)-2-((2-FLUOROETHOXY)METHYL)BENZENESULFONAMIDE", "inchikey": "JXFALJYERXPLDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18FN5O6S/c1-25-14-18-12(19-15(20-14)26-2)17-13(22)21-28(23,24)11-6-4-3-5-10(11)9-27-8-7-16/h3-6H,7-9H2,1-2H3,(H2,17,18,19,20,21,22)", "smiles": "COc1nc(NC(=O)NS(=O)(=O)c2ccccc2COCCF)nc(OC)n1"}, {"compound_id": 3256828, "pref_name": "1,4-DIHYDROXY-2-NAPHTHOIC ACID", "inchikey": "VOJUXHHACRXLTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)", "smiles": "C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O"}, {"compound_id": 3429427, "pref_name": "E-N-BENZOXAZOL-2-YL-N'-[1-PYRIDAZIN-3-YL-ETHYLIDENE]-HYDRAZINE ", "inchikey": "CFTJPUFJUOJTJX-CXUHLZMHSA-N", "inchi": "InChI=1S/C13H11N5O/c1-9(10-6-4-8-14-17-10)16-18-13-15-11-5-2-3-7-12(11)19-13/h2-8H,1H3,(H,15,18)/b16-9+", "smiles": "C\\C(=N/Nc1oc2ccccc2n1)\\c3cccnn3"}, {"compound_id": 3194565, "pref_name": "ESCULENTOSIDE M", "inchikey": "DTFZRJDDQMLMNU-VTLMFQDDSA-N", "smiles": "C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC"}, {"compound_id": 3458856, "pref_name": "6-HYDROXY-2,2-TETRAMETHYLENE-2,3-DIHYDROBENZOPYRAN-4-ONE", "inchikey": "FDXBTUHFFWUIKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3/c14-9-3-4-12-10(7-9)11(15)8-13(16-12)5-1-2-6-13/h3-4,7,14H,1-2,5-6,8H2", "smiles": "Oc1ccc2OC3(CCCC3)CC(=O)c2c1"}, {"compound_id": 3239934, "pref_name": "BENZENE, 1-(1,1-DIMETHYLETHOXY)-3,5-DIMETHYL-", "inchikey": "FOMVFPYJDBUIFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-9-6-10(2)8-11(7-9)13-12(3,4)5/h6-8H,1-5H3", "smiles": "Cc1cc(OC(C)(C)C)cc(C)c1"}, {"compound_id": 3445358, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 4-BROMOBENZOATE", "inchikey": "BHWZCMYKAHSRRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12BrNO4/c18-12-7-5-11(6-8-12)17(22)23-10-9-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-8H,9-10H2", "smiles": "Brc1ccc(cc1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3454024, "pref_name": "(R)-4-((R)-1-OXO-1-(PROP-2-YNYLOXY)PROPAN-2-YLOXY)PHENYL 2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "MGNYGTZBEJPBKG-IAGOWNOFSA-N", "inchi": "InChI=1S/C26H21Cl2NO7/c1-4-13-32-25(30)16(2)33-19-7-11-22(12-8-19)36-26(31)17(3)34-20-5-9-21(10-6-20)35-24-23(28)14-18(27)15-29-24/h1,5-12,14-17H,13H2,2-3H3/t16-,17-/m1/s1", "smiles": "C[C@@H](Oc1ccc(OC(=O)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)cc1)C(=O)OCC#C"}, {"compound_id": 3441474, "pref_name": "(2S,3S)-ETHYL 2-(3-((2-CHLOROTHIAZOL-5-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)-3-METHYLPENTANOATE", "inchikey": "DLWDOWSLOODEFG-JQWIXIFHSA-N", "inchi": "InChI=1S/C15H23ClN6O4S/c1-4-10(3)12(13(23)26-5-2)21-8-18-15(19-22(24)25)20(9-21)7-11-6-17-14(16)27-11/h6,10,12H,4-5,7-9H2,1-3H3,(H,18,19)/t10-,12-/m0/s1", "smiles": "CCOC(=O)[C@H]([C@@H](C)CC)N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2cnc(Cl)s2)C1"}, {"compound_id": 3223104, "pref_name": "DIISOBUTYL SUCCINATE", "inchikey": "QCOAPBRVQHMEPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h9-10H,5-8H2,1-4H3", "smiles": "CC(C)COC(=O)CCC(=O)OCC(C)C"}, {"compound_id": 3227070, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 4,7-DIBROMO-3-HYDROXY-", "inchikey": "WNMKUIQCIRAXBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6Br2O3/c12-6-1-2-7-5(3-6)4-8(11(15)16)10(14)9(7)13/h1-4,14H,(H,15,16)", "smiles": "OC(=O)c1c(O)c(Br)c2ccc(Br)cc2c1"}, {"compound_id": 3207088, "pref_name": "ALPHA-CYCLOPROPYLBENZYL ALCOHOL", "inchikey": "GOXKCYOMDINCCD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O/c11-10(9-6-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2", "smiles": "OC(C=1C=CC=CC1)C2CC2"}, {"compound_id": 3193061, "pref_name": "(S)-5-(ISOBUTYL)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "WLRZLHCGXUHRIG-YFKPBYRVSA-N", "inchi": "InChI=1/C7H12N2O2/c1-4(2)3-5-6(10)9-7(11)8-5/h4-5H,3H2,1-2H3,(H2,8,9,10,11)", "smiles": "O=C1NC(=O)C(N1)CC(C)C"}, {"compound_id": 3446801, "pref_name": "ETHYLENE GLYCOL DI-(2-ETHYL HEXANOATE)", "inchikey": "APIOQRWVYZZMHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O4/c1-5-9-13(7-3)15(17)19-11-12-20-16(18)14(8-4)10-6-2/h13-14H,5-12H2,1-4H3", "smiles": "CCCC(CC)C(=O)OCCOC(=O)C(CC)CCC"}, {"compound_id": 3260495, "pref_name": "LACTOYL-COENZYME A", "inchikey": "VIWKEBOLLIEAIL-FBMOWMAESA-N", "inchi": "InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1", "smiles": "CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23"}, {"compound_id": 3452266, "pref_name": "1-[2-(6-NITRO-4-OXO-2-PHENYL-4H-QUINAZOLIN-3-YL)-ETHYL]-3-P-TOLYL-UREA", "inchikey": "QCJKBUGBTMOAJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N5O4/c1-16-7-9-18(10-8-16)26-24(31)25-13-14-28-22(17-5-3-2-4-6-17)27-21-12-11-19(29(32)33)15-20(21)23(28)30/h2-12,15H,13-14H2,1H3,(H2,25,26,31)", "smiles": "Cc1ccc(NC(=O)NCCN2C(=O)c3cc(ccc3N=C2c4ccccc4)[N+](=O)[O-])cc1"}, {"compound_id": 3442727, "pref_name": "3-(3-ACETYLPHENYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-1-(4-METHOXYBENZYL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "YSHDFJPKJQWZKO-UGLONUFJSA-N", "inchi": "InChI=1S/C28H32N2O8/c1-16(31)18-7-6-8-19(13-18)30-22(32)14-21(23-24(35-5)25-26(36-23)38-28(2,3)37-25)29(27(30)33)15-17-9-11-20(34-4)12-10-17/h6-13,21,23-26H,14-15H2,1-5H3/t21?,23-,24+,25-,26-/m1/s1", "smiles": "CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C3CC(=O)N(C(=O)N3Cc4ccc(OC)cc4)c5cccc(c5)C(=O)C"}, {"compound_id": 3245914, "pref_name": "5,5-DIMETHYLBARBITURIC ACID", "inchikey": "LAOZSCRCYVBSJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O3/c1-6(2)3(9)7-5(11)8-4(6)10/h1-2H3,(H2,7,8,9,10,11)", "smiles": "CC1(C)C(=O)NC(=O)NC1=O"}, {"compound_id": 3202514, "pref_name": "HYDANTOIN", "inchikey": "WJRBRSLFGCUECM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)", "smiles": "O=C1CNC(=O)N1"}, {"compound_id": 3437634, "pref_name": "1-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)-3-(2-OXOPYRROLIDIN-1-YL)PROPAN-2-YL PROPYLCARBAMATE", "inchikey": "JDRCWMMGHKHHRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34N4O4/c1-3-10-23-22(28)30-18(17-26-11-6-9-21(26)27)16-24-12-14-25(15-13-24)19-7-4-5-8-20(19)29-2/h4-5,7-8,18H,3,6,9-17H2,1-2H3,(H,23,28)", "smiles": "CCCNC(=O)OC(CN1CCN(CC1)c2ccccc2OC)CN3CCCC3=O"}, {"compound_id": 3243834, "pref_name": "PIRIDOXYLATE", "inchikey": "SIIAFFGLRQXQHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO6/c1-5-8(17-10(16)9(14)15)7(4-13)6(3-12)2-11-5/h2,10,12-13,16H,3-4H2,1H3,(H,14,15)", "smiles": 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3451912, "pref_name": "3-(3-PYRIDYL)-5-(4-CHLOROPHENYL)-4-(N-6-METHYL-1,3-BENZOTHIAZOL-2-AMINO)-4H-1,2,4-TRIAZOLE", "inchikey": "PWOLMRUGEQILGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN6S/c1-13-4-9-17-18(11-13)29-21(24-17)27-28-19(14-5-7-16(22)8-6-14)25-26-20(28)15-3-2-10-23-12-15/h2-12H,1H3,(H,24,27)", "smiles": "Cc1ccc2nc(Nn3c(nnc3c4cccnc4)c5ccc(Cl)cc5)sc2c1"}, {"compound_id": 3440915, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)TETRAHYDROPYRIMIDIN-2(1H)-YLIDENE)NITRAMIDE", "inchikey": "XZODFQRTNMIPJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClN5O2/c11-9-3-2-8(6-13-9)7-15-5-1-4-12-10(15)14-16(17)18/h2-3,6H,1,4-5,7H2,(H,12,14)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3246574, "pref_name": "BENPROPERINE", "inchikey": "JTUQXGZRVLWBCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3", "smiles": "CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3"}, {"compound_id": 3452970, "pref_name": "1-BENZOYL-6,7-DIMETHOXY-N-4-METHOXYBENZENESULFONYL-1,2,3,4-TETRAHYDROISOQUINOLINE THIOSEMICARBAZONE", "inchikey": "DHOSYOHSBGTXHU-ZZIIXHQDSA-N", "inchi": "InChI=1S/C26H28N4O5S2/c1-33-19-9-11-20(12-10-19)37(31,32)30-14-13-18-15-22(34-2)23(35-3)16-21(18)25(30)24(28-29-26(27)36)17-7-5-4-6-8-17/h4-12,15-16,25H,13-14H2,1-3H3,(H3,27,29,36)/b28-24+", "smiles": "COc1ccc(cc1)S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2\\C(=N\\NC(=S)N)\\c4ccccc4"}, {"compound_id": 3261737, "pref_name": "2-HYDROXY-5-NITRO-4-SULPHONAPHTHALENE-1-DIAZONIUM", "inchikey": "JCMUJGIQVVVVGD-UHFFFAOYSA-O", "inchi": "InChI=1/C10H5N3O6S/c11-12-10-5-2-1-3-6(13(15)16)9(5)8(4-7(10)14)20(17,18)19/h1-4H,(H-,14,17,18,19)/p+1", "smiles": "N#[N+]C1=C(O)C=C(C=2C1=CC=CC2[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3198726, "pref_name": "PURINE-6-OL, 2,8-DIMERCAPTO-", "inchikey": "NDSUZZIWNBVBKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)", "smiles": "C12=C(NC(=S)N1)NC(=S)NC2=O"}, {"compound_id": 3238225, "pref_name": "TRANS-4-BUTYL-4'-(4-PENTYLCYCLOHEXYL)-1,1'-BIPHENYL", "inchikey": "JYNBIXBHAKVVBW-UHFFFAOYSA-N", "inchi": "InChI=1/C27H38/c1-3-5-7-9-23-12-16-25(17-13-23)27-20-18-26(19-21-27)24-14-10-22(11-15-24)8-6-4-2/h10-11,14-15,18-21,23,25H,3-9,12-13,16-17H2,1-2H3", "smiles": "C=1C=C(C=CC1C=2C=CC(=CC2)C3CCC(CCCCC)CC3)CCCC"}, {"compound_id": 3428994, "pref_name": "5-BROMO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE ", "inchikey": "KLGCHFDLQQTTNC-NSHDSACASA-N", "inchi": "InChI=1S/C16H20BrN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1", "smiles": "C[C@H]1Cn2c(S)nc3ccc(Br)c(CN1CC=C(C)C)c23"}, {"compound_id": 3240508, "pref_name": "(Z)-1-(2,2-DIMETHOXYETHOXY)HEX-3-ENE", "inchikey": "WDYJCIRZUJWNDO-WAYWQWQTSA-N", "inchi": "InChI=1/C10H20O3/c1-4-5-6-7-8-13-9-10(11-2)12-3/h5-6,10H,4,7-9H2,1-3H3", "smiles": "O(C)C(OC)COCCC=CCC"}, {"compound_id": 2126675, "pref_name": "FALDAPREVIR", "inchikey": "LLGDPTDZOVKFDU-XUHJSTDZSA-N", "inchi": "InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1", "smiles": "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O"}, {"compound_id": 3428683, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-9-HYDROXY-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "FGYONXPSZOCZMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O3/c1-21(2)8-9-22-19(24)16-5-3-4-12-10-13-11-14(23)6-7-15(13)18(17(12)16)20(22)25/h3-7,10-11,23H,8-9H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4cc(O)ccc4c(C1=O)c23"}, {"compound_id": 3438238, "pref_name": "(E)-3-(FURAN-2-YL)-1-(NAPHTH-2-YL)-PROP-2-EN-1-ONE", "inchikey": "MKNALJOPBHUVBL-MDZDMXLPSA-N", "inchi": "InChI=1S/C17H12O2/c18-17(10-9-16-6-3-11-19-16)15-8-7-13-4-1-2-5-14(13)12-15/h1-12H/b10-9+", "smiles": "O=C(\\C=C\\c1occc1)c2ccc3ccccc3c2"}, {"compound_id": 3252507, "pref_name": "[4-[(3,4-DIMETHYLHEXYL)OXY]-2-HYDROXYPHENYL] PHENYL KETONE", "inchikey": "VJDDEOYUJPSXDO-UHFFFAOYSA-N", "inchi": "InChI=1/C21H26O3/c1-4-15(2)16(3)12-13-24-18-10-11-19(20(22)14-18)21(23)17-8-6-5-7-9-17/h5-11,14-16,22H,4,12-13H2,1-3H3", "smiles": "O=C(C=1C=CC=CC1)C2=CC=C(OCCC(C)C(C)CC)C=C2O"}, {"compound_id": 3228694, "pref_name": "[2-[[2-CYANO-3-[4-(DIETHYLAMINO)PHENYL]-1-OXOALLYL]OXY]ETHYL](3-HYDROXYPROPYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "UISIXEXWWCLKSZ-PXMDEAMVSA-M", "inchi": "InChI=1/C21H32N3O3.ClH/c1-5-23(6-2)20-10-8-18(9-11-20)16-19(17-22)21(26)27-15-13-24(3,4)12-7-14-25;/h8-11,16,25H,5-7,12-15H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].N#CC(=CC1=CC=C(C=C1)N(CC)CC)C(=O)OCC[N+](C)(C)CCCO"}, {"compound_id": 3448206, "pref_name": "2,2-DICHLORO-N-(1-(5-CHLOROTHIOPHEN-3-YL)ETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "FSQCRJYMIYCCOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl3NOS/c1-4-12(8(3)13(12,15)16)11(18)17-7(2)9-5-10(14)19-6-9/h5-8H,4H2,1-3H3,(H,17,18)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c2csc(Cl)c2"}, {"compound_id": 3227971, "pref_name": "1,3-DIETHOXYBENZENE", "inchikey": "MKGFYMKFBCWNCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-11-9-6-5-7-10(8-9)12-4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCOc1cc(OCC)ccc1"}, {"compound_id": 3223763, "pref_name": "1,2,3,4,7,9-HEXACHLORODIBENZOFURAN", "inchikey": "BKIXWRBZCQEZAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-3-1-4(14)6-5(2-3)19-12-7(6)8(15)9(16)10(17)11(12)18/h1-2H", "smiles": "ClC1=CC(Cl)=C2C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)=C1"}, {"compound_id": 2318828, "pref_name": "SILYBIN A", "inchikey": "SEBFKMXJBCUCAI-HKTJVKLFSA-N", "inchi": "InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1", "smiles": "COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O"}, {"compound_id": 3254878, "pref_name": "TINAZOLINE", "inchikey": "JENBDJGHNIOHAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3S/c1-2-4-9-8(3-1)10(7-14-9)15-11-12-5-6-13-11/h1-4,7,14H,5-6H2,(H,12,13)", "smiles": "C1CN=C(N1)Sc2c[nH]c3ccccc23"}, {"compound_id": 3241141, "pref_name": "2-CHLORO-6-BENZYLOXYBENZONITRILE", "inchikey": "CEFUICQUABSEPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2", "smiles": "Clc1c(C#N)c(OCc2ccccc2)ccc1"}, {"compound_id": 3225930, "pref_name": "3,3'-THIODIPROPIONODIHYDRAZIDE", "inchikey": "BFPOTPQZZKKKIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N4O2S/c7-9-5(11)1-3-13-4-2-6(12)10-8/h1-4,7-8H2,(H,9,11)(H,10,12)", "smiles": "NNC(=O)CCSCCC(=O)NN"}, {"compound_id": 3450075, "pref_name": "5-[[4-(2-THENOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "ICBRJMCZWZZSHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O3S2/c18-13-11(16-15(21)17-13)8-9-3-5-10(6-4-9)20-14(19)12-2-1-7-22-12/h1-7,11H,8H2,(H2,16,17,18,21)", "smiles": "O=C(Oc1ccc(CC2NC(=S)NC2=O)cc1)c3cccs3"}, {"compound_id": 3448704, "pref_name": "1-(2-CHLOROBENZYL)-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOLE", "inchikey": "FZIGFUZSKCLLMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2/c1-11-7-15-16(8-12(11)2)19(10-18-15)9-13-5-3-4-6-14(13)17/h3-8,10H,9H2,1-2H3", "smiles": "Cc1cc2ncn(Cc3ccccc3Cl)c2cc1C"}, {"compound_id": 3249823, "pref_name": "METHANDRIOL DIPROPIONATE", "inchikey": "YUKFLTKJFMBYJM-QNSWYLPSSA-N", "inchi": "InChI=1/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C3CCC4(OC(=O)CC)C)C2(C)CC1)CC"}, {"compound_id": 3237332, "pref_name": "7H-BENZ[DE]ANTHRACEN-7-ONE, 3,9-DIBROMO-", "inchikey": "XBZKJGBIPSQKAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H8Br2O/c18-9-4-5-10-11-6-7-15(19)12-2-1-3-13(16(11)12)17(20)14(10)8-9/h1-8H", "smiles": "Brc1ccc2c(c1)C(=O)c1cccc3c(Br)ccc2c13"}, {"compound_id": 3200590, "pref_name": "ALLYLMAGNESIUM CHLORIDE", "inchikey": "PLYLAFITHJUEGX-UHFFFAOYSA-M", "inchi": "InChI=1/C3H5.ClH.Mg/c1-3-2;;/h3H,1-2H2;1H;/q;;+1/p-1/rC3H5Mg.ClH/c1-2-3-4;/h2H,1,3H2;1H/q+1;/p-1", "smiles": "[Cl-].[Mg+]CC=C"}, {"compound_id": 3435874, "pref_name": "6-BROMO-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)-3-(4-(4-(DIETHYLAMINO)-2-HYDROXYBENZYLIDENEAMINO)PHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "SGMLMDAUMINWJT-SNDAAJCPSA-N", "inchi": "InChI=1S/C38H32BrCl2N5O2/c1-3-45(4-2)29-16-12-25(35(47)22-29)23-42-27-14-17-28(18-15-27)46-36(43-34-19-13-26(39)21-30(34)38(46)48)20-24-8-5-6-11-33(24)44-37-31(40)9-7-10-32(37)41/h5-19,21-23,44,47H,3-4,20H2,1-2H3/b42-23+", "smiles": "CCN(CC)c1ccc(\\C=N\\c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)c(O)c1"}, {"compound_id": 3193855, "pref_name": "2-ETHYLHEPTYL BUTYRATE", "inchikey": "NVYHUJCPMVDGIV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O2/c1-4-7-8-10-12(6-3)11-15-13(14)9-5-2/h12H,4-11H2,1-3H3", "smiles": "O=C(OCC(CC)CCCCC)CCC"}, {"compound_id": 3439819, "pref_name": "1-(1-(1H-BENZO[D]IMIDAZOL-2-YL)ETHYLIDENEAMINO)-6-(2-HYDROXYBENZYLIDENEAMINO)-4-(2-HYDROXYPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3,5-DICARBONITRILE", "inchikey": "LLQYHAMTGKVGJL-PXFBKDBBSA-N", "inchi": "InChI=1S/C29H19N7O3/c1-17(27-33-22-10-4-5-11-23(22)34-27)35-36-28(32-16-18-8-2-6-12-24(18)37)20(14-30)26(21(15-31)29(36)39)19-9-3-7-13-25(19)38/h2-13,16,37-38H,1H3,(H,33,34)/b32-16+,35-17+", "smiles": "C\\C(=N/N1C(=O)C(=C(C(=C1\\N=C\\c2ccccc2O)C#N)c3ccccc3O)C#N)\\c4nc5ccccc5[nH]4"}, {"compound_id": 3249896, "pref_name": "1-(4-CHLOROPHENYL)-2-CYCLOPROPYLPROPAN-1-ONE", "inchikey": "LRWCURGZPQWMRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClO/c1-8(9-2-3-9)12(14)10-4-6-11(13)7-5-10/h4-9H,2-3H2,1H3", "smiles": "CC(C1CC1)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3257295, "pref_name": "3,6,9,12-TETRAOXATETRACOSAN-1-OL, DIHYDROGEN PHOSPHATE", "inchikey": "PSBRNAUTQGUEPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43O8P/c1-2-3-4-5-6-7-8-9-10-11-12-24-13-14-25-15-16-26-17-18-27-19-20-28-29(21,22)23/h2-20H2,1H3,(H2,21,22,23)", "smiles": "CCCCCCCCCCCCOCCOCCOCCOCCOP(=O)(O)O"}, {"compound_id": 3453332, "pref_name": "N-(3,5-DICHLOROPHENYL)-N'-METHOXYFORMIMIDAMIDE ", "inchikey": "PCPGCHMBBPTMQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2N2O/c1-13-12-5-11-8-3-6(9)2-7(10)4-8/h2-5H,1H3,(H,11,12)", "smiles": "CO\\N=C\\Nc1cc(Cl)cc(Cl)c1"}, {"compound_id": 3250622, "pref_name": "TRIMELLITIC ANHYDRIDE", "inchikey": "SRPWOOOHEPICQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)", "smiles": "OC(=O)c1ccc2C(=O)OC(=O)c2c1"}, {"compound_id": 3214204, "pref_name": "3-KETOGLUTARIC ACID", "inchikey": "OXTNCQMOKLOUAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)", "smiles": "[O-]C(=O)CC(=O)CC([O-])=O"}, {"compound_id": 3450547, "pref_name": "METHYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-3-METHYLPENTANOATE", "inchikey": "IPFLGPAKNSFGLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N4O5S/c1-6-10(4)11(12(19)23-5)24(21,22)13-15-9-18(16-13)14(20)17(7-2)8-3/h9-11H,6-8H2,1-5H3", "smiles": "CCC(C)C(C(=O)OC)S(=O)(=O)c1ncn(n1)C(=O)N(CC)CC"}, {"compound_id": 3259240, "pref_name": "2-CHLOROETHYLTRIETHOXYSILANE", "inchikey": "IKBFHCBHLOZDKH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19ClO3Si/c1-4-10-13(8-7-9,11-5-2)12-6-3/h4-8H2,1-3H3", "smiles": "ClCC[Si](OCC)(OCC)OCC"}, {"compound_id": 3197238, "pref_name": "LAUDANOSINE", "inchikey": "KGPAYJZAMGEDIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3", "smiles": "COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1OC"}, {"compound_id": 3236598, "pref_name": "1,3-DICHLOROPROPANONE", "inchikey": "SUNMBRGCANLOEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2", "smiles": "ClCC(=O)CCl"}, {"compound_id": 3207951, "pref_name": "2-ACETYL-4-NITRO-1-NITROSOANTHRAQUINONE", "inchikey": "CSJUKGNLUWPQDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8N2O6/c1-7(19)10-6-11(18(23)24)12-13(14(10)17-22)16(21)9-5-3-2-4-8(9)15(12)20/h2-6H,1H3", "smiles": "CC(=O)c1c(N=O)c2c(C(=O)c3ccccc3C2=O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3439659, "pref_name": "N'-(4-ETHOXYBENZYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "MHYAMUCXZZQPIW-LICLKQGHSA-N", "inchi": "InChI=1S/C16H20N4O3/c1-3-23-14-7-5-13(6-8-14)10-17-18-15(21)11-20-16(22)9-4-12(2)19-20/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,21)/b17-10+", "smiles": "CCOc1ccc(\\C=N\\NC(=O)CN2N=C(C)CCC2=O)cc1"}, {"compound_id": 3225306, "pref_name": "2,4-DICHLORONITROBENZENE", "inchikey": "QUIMTLZDMCNYGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H", "smiles": "[O-][N+](=O)c1ccc(Cl)cc1Cl"}, {"compound_id": 2324231, "pref_name": "ENSARTINIB", "inchikey": "GLYMPHUVMRFTFV-QLFBSQMISA-N", "inchi": "InChI=1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/t13-,14+,15-/m1/s1", "smiles": "C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@H](C)N1"}, {"compound_id": 3222078, "pref_name": "DELMOPINOL", "inchikey": "QSFOWAYMMZCQNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H33NO2/c1-3-6-15(7-4-2)8-5-9-16-14-19-13-11-17(16)10-12-18/h15-16,18H,3-14H2,1-2H3", "smiles": "CCCC(CCC)CCCC1COCCN1CCO"}, {"compound_id": 3241943, "pref_name": "5-AMINO-2,4,6-TRIIODOISOPHTHALIC ACID", "inchikey": "JEZJSNULLBSYHV-UHFFFAOYSA-L", "inchi": "InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)/p-2", "smiles": "Nc1c(I)c(C([O-])=O)c(I)c(C([O-])=O)c1I"}, {"compound_id": 3244005, "pref_name": "2,2',3,3',4,5'-HEXACHLOROBIPHENYL", "inchikey": "YFSLABAYQDPWPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H", "smiles": "ClC1=CC(=C(Cl)C(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1"}, {"compound_id": 3221345, "pref_name": "AZITHIRAM", "inchikey": "ZHIKKPYAYGUYPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N4S4/c1-9(2)7-5(11)13-14-6(12)8-10(3)4/h1-4H3,(H,7,11)(H,8,12)", "smiles": "CN(C)NC(=S)SSC(=S)NN(C)C"}, {"compound_id": 3218943, "pref_name": "TRIBENZYL PHOSPHATE", "inchikey": "OACSUWPJZKGHHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21O4P/c22-26(23-16-19-10-4-1-5-11-19,24-17-20-12-6-2-7-13-20)25-18-21-14-8-3-9-15-21/h1-15H,16-18H2", "smiles": "O=P(OCc1ccccc1)(OCc1ccccc1)OCc1ccccc1"}, {"compound_id": 3460911, "pref_name": "(E)-N-(2-CHLOROPHENYL)-3-(3-HYDROXYPHENYL)ACRYLAMIDE ", "inchikey": "OMUJIZDFZQJYDG-CMDGGOBGSA-N", "inchi": "InChI=1S/C15H12ClNO2/c16-13-6-1-2-7-14(13)17-15(19)9-8-11-4-3-5-12(18)10-11/h1-10,18H,(H,17,19)/b9-8+", "smiles": "Oc1cccc(\\C=C\\C(=O)Nc2ccccc2Cl)c1"}, {"compound_id": 3438645, "pref_name": "N-(2-METHOXYPHENYL)-2-(4-OXOBENZO[D][1,2,3]TRIAZIN-3(4H)-YL)ACETAMIDE", "inchikey": "HZQQRWSDZLSJMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O3/c1-23-14-9-5-4-8-13(14)17-15(21)10-20-16(22)11-6-2-3-7-12(11)18-19-20/h2-9H,10H2,1H3,(H,17,21)", "smiles": "COc1ccccc1NC(=O)CN2N=Nc3ccccc3C2=O"}, {"compound_id": 3234487, "pref_name": "4,8,12-TRIOXATRIDECAN-1-OL", "inchikey": "GRTBNOKQBKPUGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O4/c1-12-6-3-8-14-10-4-9-13-7-2-5-11/h11H,2-10H2,1H3", "smiles": "COCCCOCCCOCCCO"}, {"compound_id": 2128629, "pref_name": "VAPENDAVIR", "inchikey": "DKSVBVKHUICELN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3", "smiles": "CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12"}, {"compound_id": 3230641, "pref_name": "3-MORPHOLINOPROPIOPHENONE HYDROCHLORIDE", "inchikey": "BEUAFINDWSQCGS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17NO2.ClH/c15-13(12-4-2-1-3-5-12)6-7-14-8-10-16-11-9-14;/h1-5H,6-11H2;1H", "smiles": "Cl.O=C(C=1C=CC=CC1)CCN2CCOCC2"}, {"compound_id": 3220950, "pref_name": "C.I. PIGMENT YELLOW 95", "inchikey": "MLIPLRICHBJSFY-UHFFFAOYSA-N", "inchi": "InChI=1/C44H38Cl4N8O6/c1-21-7-11-29(45)19-35(21)49-41(59)27-9-13-31(47)37(17-27)53-55-39(25(5)57)43(61)51-33-15-24(4)34(16-23(33)3)52-44(62)40(26(6)58)56-54-38-18-28(10-14-32(38)48)42(60)50-36-20-30(46)12-8-22(36)2/h7-20,39-40H,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)", "smiles": "CC(=O)C(/N=N/c1cc(ccc1Cl)C(=O)Nc1cc(Cl)ccc1C)C(=O)Nc1cc(C)c(NC(=O)C(/N=N/c2cc(ccc2Cl)C(=O)Nc2cc(Cl)ccc2C)C(=O)C)cc1C"}, {"compound_id": 3216686, "pref_name": "NEOPENTYL GLYCOL DILAURATE", "inchikey": "AICVNPFGQRNUCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H56O4/c1-5-7-9-11-13-15-17-19-21-23-27(30)32-25-29(3,4)26-33-28(31)24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3", "smiles": "CCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCC"}, {"compound_id": 3434581, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 2-(3-CHLOROPHENYL)ACETATE", "inchikey": "NCAPGMWBHPMGIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24ClNO4/c1-15-6-7-16(2)20(12-15)22-23(25(27-24(22)30)10-8-19(28)9-11-25)31-21(29)14-17-4-3-5-18(26)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,27,30)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)Cc3cccc(Cl)c3)C4(CCC(=O)CC4)NC2=O"}, {"compound_id": 3196754, "pref_name": "ANTHRA[9,1,2-CDE]BENZO[RST]PENTAPHENE-5,10-DIONE, 3,12,16,17-TETRACHLORO-", "inchikey": "DCIGCIBVJSBHMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H12Cl4O2/c35-13-1-3-15-21-11-25(37)31-29-17(5-7-19(27(21)29)33(39)23(15)9-13)18-6-8-20-28-22(12-26(38)32(31)30(18)28)16-4-2-14(36)10-24(16)34(20)40/h1-12H", "smiles": "Clc1cc2c(cc1)c1cc(Cl)c3c4c(Cl)cc5c6ccc(Cl)cc6C(=O)c6c5c4c(cc6)c4c3c1c(cc4)C2=O"}, {"compound_id": 3437942, "pref_name": "(Z)-7-HYDROXY-3-(4-HYDROXY-3-METHOXYBENZYLIDENE)-2-(4-HYDROXY-3-METHOXYPHENYL)CHROMAN-4-ONE", "inchikey": "JWUUTMDDJHKKEU-RQZCQDPDSA-N", "inchi": "InChI=1S/C24H20O7/c1-29-21-10-13(3-7-18(21)26)9-17-23(28)16-6-5-15(25)12-20(16)31-24(17)14-4-8-19(27)22(11-14)30-2/h3-12,24-27H,1-2H3/b17-9+", "smiles": "COc1cc(\\C=C/2\\C(Oc3cc(O)ccc3C2=O)c4ccc(O)c(OC)c4)ccc1O"}, {"compound_id": 3246162, "pref_name": "3,3-DIMETHYL-1-BUTENE", "inchikey": "PKXHXOTZMFCXSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3", "smiles": "CC(C)(C)C=C"}, {"compound_id": 3426628, "pref_name": "R-NICOTINE", "inchikey": "SNICXCGAKADSCV-SNVBAGLBSA-N", "inchi": "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1", "smiles": "CN1CCC[C@@H]1c2cccnc2"}, {"compound_id": 3194622, "pref_name": "DISODIUM 4-AMINO-5-HYDROXY-3-[(4-NITROPHENYL)AZO]-6-[(O-TOLYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "WBEHSKIFRCQGTC-UHFFFAOYSA-L", "inchi": "InChI=1/C23H18N6O9S2.2Na/c1-12-4-2-3-5-16(12)26-28-22-18(40(36,37)38)11-13-10-17(39(33,34)35)21(20(24)19(13)23(22)30)27-25-14-6-8-15(9-7-14)29(31)32;;/h2-11,30H,24H2,1H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC=4C=CC=CC4C)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1"}, {"compound_id": 3216830, "pref_name": "ETHYL 3-AMINOBUTYRATE", "inchikey": "HHIOOBJZIASBFF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NO2/c1-3-9-6(8)4-5(2)7/h5H,3-4,7H2,1-2H3", "smiles": "O=C(OCC)CC(N)C"}, {"compound_id": 3204582, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-HYDROXY-3-[[4-[(1-HYDROXY-4-SULFO-2-NAPHTHALENYL)AZO][1,1-BIPHENYL]-4-YL]AZO]-, TRISODIUM SALT", "inchikey": "RPRRBCWJGDNBAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3S/c1-2-12-7-3-4-8-13(12)18-16-19-15(11-20-16)14-9-5-6-10-17-14/h3-11H,2H2,1H3,(H,18,19)", "smiles": "CCc1ccccc1Nc2scc(n2)c3ccccn3"}, {"compound_id": 3256937, "pref_name": "ALLOCHOLIC ACID", "inchikey": "BHQCQFFYRZLCQQ-PGHAKIONSA-N", "inchi": "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3247813, "pref_name": "LACTALDEHYDE", "inchikey": "BSABBBMNWQWLLU-VKHMYHEASA-N", "inchi": "InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1", "smiles": "C[C@H](O)C=O"}, {"compound_id": 3202836, "pref_name": "BIS(2-HYDROXYETHYL)TETRADECYLAMMONIUM ACETATE", "inchikey": "FMYGYMKGDFGJPU-UHFFFAOYSA-N", "inchi": "InChI=1/C18H39NO2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21;1-2(3)4/h20-21H,2-18H2,1H3;1H3,(H,3,4)", "smiles": "CCCCCCCCCCCCCC[NH+](CCO)CCO.CC(=O)[O-]"}, {"compound_id": 3206077, "pref_name": "CHLORPHENOCTIUM AMSONATE", "inchikey": "GQCIBLGQUDFKGX-UHFFFAOYSA-M", "inchi": "InChI=1/C17H28Cl2NO.C14H14N2O6S2/c1-4-5-6-7-8-9-12-20(2,3)14-21-17-11-10-15(18)13-16(17)19;15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h10-11,13H,4-9,12,14H2,1-3H3;1-8H,15-16H2,(H,17,18,19)(H,20,21,22)/q+1;/p-1", "smiles": "Clc1cc(Cl)ccc1OC[N+](C)(C)CCCCCCCC.[O-]S(=O)(=O)c2cc(N)ccc2C=Cc1ccc(N)cc1S(O)(=O)=O"}, {"compound_id": 3235984, "pref_name": "AMINES, TALLOW, 7+1 EO (R=CH3)", "inchikey": "OUTHKTBEVOONNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37NO8/c1-18(2-4-19)3-6-21-8-10-23-12-14-25-16-17-26-15-13-24-11-9-22-7-5-20/h19-20H,2-17H2,1H3", "smiles": "OCCN(C)CCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3229805, "pref_name": "8-METHYLNONYL NONAN-1-OATE", "inchikey": "GBLPOPTXAXWWPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-4-5-6-7-10-13-16-19(20)21-17-14-11-8-9-12-15-18(2)3/h18H,4-17H2,1-3H3", "smiles": "CCCCCCCCC(=O)OCCCCCCCC(C)C"}, {"compound_id": 3211404, "pref_name": "GLYBUZOLE", "inchikey": "NMWQEPCLNXHPDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O2S2/c1-12(2,3)10-13-14-11(18-10)15-19(16,17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,15)", "smiles": "CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1"}, {"compound_id": 3212080, "pref_name": "OCTYLPHENOLMONOETHOXYLAT (OP1EO)", "inchikey": "BHNQPLPANNDEGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-14-13-17/h9-12,17H,2-8,13-14H2,1H3", "smiles": "CCCCCCCCc1ccc(OCCO)cc1"}, {"compound_id": 2128567, "pref_name": "TRYPTOPHAN", "inchikey": "QIVBCDIJIAJPQS-VIFPVBQESA-N", "inchi": "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1", "smiles": "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O"}, {"compound_id": 3209102, "pref_name": "2-METHYL-N-(TRIPHENYLPHOSPHORANYLIDENE)ANILINE", "inchikey": "BRVKYNOLBGVHFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22NP/c1-21-13-11-12-20-25(21)26-27(22-14-5-2-6-15-22,23-16-7-3-8-17-23)24-18-9-4-10-19-24/h2-20H,1H3", "smiles": "Cc1c(cccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3245151, "pref_name": "HEPTYL ACRYLATE", "inchikey": "SCFQUKBBGYTJNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-5-6-7-8-9-12-10(11)4-2/h4H,2-3,5-9H2,1H3", "smiles": "CCCCCCCOC(=O)C=C"}, {"compound_id": 2125881, "pref_name": "AVAGACESTAT", "inchikey": "XEAOPVUAMONVLA-QGZVFWFLSA-N", "inchi": "InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1", "smiles": "NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1"}, {"compound_id": 3446148, "pref_name": "3-[(5-MERCAPTO-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]-2(1H)-QUINOXALINONE", "inchikey": "DMNGVPVFRYZGHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N5OS/c23-16-14(18-12-8-4-5-9-13(12)19-16)10-15-20-21-17(24)22(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,23)(H,21,24)", "smiles": "Sc1nnc(CC2=Nc3ccccc3NC2=O)n1c4ccccc4"}, {"compound_id": 2319449, "pref_name": "FLOXACILLIN", "inchikey": "UIOFUWFRIANQPC-JKIFEVAISA-N", "inchi": "InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1", "smiles": "Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O"}, {"compound_id": 3242186, "pref_name": "1-(BUTYLAMINO)-4-[(2-ETHYLHEXYL)AMINO]ANTHRAQUINONE", "inchikey": "QXAKJXZXSHFUGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H34N2O2/c1-4-7-11-18(6-3)17-28-22-15-14-21(27-16-8-5-2)23-24(22)26(30)20-13-10-9-12-19(20)25(23)29/h9-10,12-15,18,27-28H,4-8,11,16-17H2,1-3H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NCCCC)C13)NCC(CC)CCCC"}, {"compound_id": 3230184, "pref_name": "TERT-BUTYL P-(DIMETHYLAMINO)BENZOATE", "inchikey": "VIENHFOQVALVRD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19NO2/c1-13(2,3)16-12(15)10-6-8-11(9-7-10)14(4)5/h6-9H,1-5H3", "smiles": "O=C(OC(C)(C)C)C1=CC=C(C=C1)N(C)C"}, {"compound_id": 3208631, "pref_name": "2-PHENYLETHYL PIVALATE", "inchikey": "DPVYDTACPLLHCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3", "smiles": "CC(C)(C)C(=O)OCCc1ccccc1"}, {"compound_id": 3215143, "pref_name": "METHYLDICHLOROARSINE", "inchikey": "VXRMBBLRHSRVDK-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3AsCl2/c1-2(3)4/h1H3", "smiles": "C[As](Cl)Cl"}, {"compound_id": 3210906, "pref_name": "TRISODIUM 2-[4-[[2-HYDROXY-1-[[(4-SULPHONATO-1-NAPHTHYL)AMINO]CARBONYL]PROPYL]AZO]SULPHONATOPHENYL]-6-METHYLBENZOTHIAZOLE-7-SULPHONATE", "inchikey": "KUEADJMKJSAMSJ-UHFFFAOYSA-K", "inchi": "InChI=1/C28H24N4O11S4.3Na/c1-14-7-10-21-25(26(14)47(41,42)43)44-28(30-21)19-9-8-16(13-23(19)46(38,39)40)31-32-24(15(2)33)27(34)29-20-11-12-22(45(35,36)37)18-6-4-3-5-17(18)20;;;/h3-13,15,24,33H,1-2H3,(H,29,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C(C=2C=CC=CC12)S(=O)(=O)[O-])C(N=NC3=CC=C(C4=NC=5C=CC(=C(C5S4)S(=O)(=O)[O-])C)C(=C3)S(=O)(=O)[O-])C(O)C"}, {"compound_id": 3199804, "pref_name": "5-[(3-CARBOXY-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)[4-(DIMETHYLAMINO)PHENYL]METHYL]-3-METHYLSALICYLIC ACID", "inchikey": "DVJAVMLTYYPMJM-UHFFFAOYSA-N", "inchi": "InChI=1/C25H23NO6/c1-13-9-16(11-19(22(13)27)24(29)30)21(15-5-7-18(8-6-15)26(3)4)17-10-14(2)23(28)20(12-17)25(31)32/h5-12,27H,1-4H3,(H,29,30)(H,31,32)", "smiles": "O=C(O)C1=CC(C=C(C1=O)C)=C(C2=CC=C(C=C2)N(C)C)C=3C=C(C(=O)O)C(O)=C(C3)C"}, {"compound_id": 3449062, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(3-(TRIFLUOROMETHYL)PHENOXY)ACETATE", "inchikey": "AVYLETHGFDDSHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16F3O6P/c1-9(23(18,19-2)20-3)22-12(17)8-21-11-6-4-5-10(7-11)13(14,15)16/h4-7,9H,8H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1cccc(c1)C(F)(F)F"}, {"compound_id": 3214654, "pref_name": "3-(PHENYLMETHYLENE)OCTAN-2-ONE", "inchikey": "AEKMJNFNQGGLDT-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O/c1-3-4-6-11-15(13(2)16)12-14-9-7-5-8-10-14/h5,7-10,12H,3-4,6,11H2,1-2H3", "smiles": "O=C(C(=CC=1C=CC=CC1)CCCCC)C"}, {"compound_id": 3437088, "pref_name": "2-(5,7-DIBROMO-2,3-DIOXO-2,3-DIHYDRO-1H-INDOL-1-YL)-N-(4-NITROPHENYL)ACETAMIDE", "inchikey": "RQMODFHITDQZLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Br2N3O5/c17-8-5-11-14(12(18)6-8)20(16(24)15(11)23)7-13(22)19-9-1-3-10(4-2-9)21(25)26/h1-6H,7H2,(H,19,22)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)CN2C(=O)C(=O)c3cc(Br)cc(Br)c23)cc1"}, {"compound_id": 3434604, "pref_name": "2-BENZYLIDENE-1-BUTYL-N'-NITROHYDRAZINECARBOXIMIDAMIDE", "inchikey": "FMHHXSFBJGGHMH-GXDHUFHOSA-N", "inchi": "InChI=1S/C12H17N5O2/c1-2-3-9-16(12(13)15-17(18)19)14-10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H2,13,15)/b14-10+", "smiles": "CCCCN(\\N=C\\c1ccccc1)\\C(=N\\[N+](=O)[O-])\\N"}, {"compound_id": 3233526, "pref_name": "BEREFRINE", "inchikey": "ORIOFGXXYYXLNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-14(2,3)13-15(4)9-12(17-13)10-6-5-7-11(16)8-10/h5-8,12-13,16H,9H2,1-4H3", "smiles": "CN1CC(OC1C(C)(C)C)c2cccc(O)c2"}, {"compound_id": 3260017, "pref_name": "PENTALAMIDE", "inchikey": "UHYJMNVCANOFPF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO2/c1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14/h4-5,7-8H,2-3,6,9H2,1H3,(H2,13,14)", "smiles": "O=C(N)C=1C=CC=CC1OCCCCC"}, {"compound_id": 3220405, "pref_name": "BAMIPINE", "inchikey": "VZSXTYKGYWISGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3", "smiles": "CN1CCC(CC1)N(Cc1ccccc1)c1ccccc1"}, {"compound_id": 3207013, "pref_name": "O-ETHYL O-METHYL S-PROPYLPHOSPHOROTHIOATE (METABOLITE OF ETHOPROP)", "inchikey": "BLMDNYFPFQLYIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15O3PS/c1-4-6-11-10(7,8-3)9-5-2/h4-6H2,1-3H3", "smiles": "CCCSP(=O)(OC)OCC"}, {"compound_id": 3247725, "pref_name": "TRIBUTYL(UNDEC-10-ENOYLOXY)STANNANE", "inchikey": "XEMFLPGDKXELSO-UHFFFAOYSA-M", "inchi": "InChI=1/C11H20O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11(12)13;3*1-3-4-2;/h2H,1,3-10H2,(H,12,13);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC23H46O2Sn/c1-5-9-13-14-15-16-17-18-19-23(24)25-26(20-10-6-2,21-11-7-3)22-12-8-4/h5H,1,6-22H2,2-4H3", "smiles": "O=C(O[Sn](CCCC)(CCCC)CCCC)CCCCCCCCC=C"}, {"compound_id": 3451557, "pref_name": "4-(5-CYANO-4-(3,4-DIMETHOXYPHENYL)-6-(3-ETHOXY-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-1-YL)PYRIMIDIN-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "XQVPVKVOEKICKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N7O6S/c1-4-37-20-12-21(32)31(30-20)23-17(13-25)22(14-5-10-18(35-2)19(11-14)36-3)28-24(29-23)27-15-6-8-16(9-7-15)38(26,33)34/h5-11H,4,12H2,1-3H3,(H2,26,33,34)(H,27,28,29)", "smiles": "CCOC1=NN(C(=O)C1)c2nc(Nc3ccc(cc3)S(=O)(=O)N)nc(c4ccc(OC)c(OC)c4)c2C#N"}, {"compound_id": 3225111, "pref_name": "1-(2-PHENYLETHYL)PYRIDINIUM CHLORIDE", "inchikey": "SMWVIUFPHBFCKQ-UHFFFAOYSA-M", "inchi": "InChI=1/C13H14N.ClH/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14;/h1-8,10-11H,9,12H2;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)CC[N+]=2C=CC=CC2"}, {"compound_id": 3456813, "pref_name": "5-BENZYL-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "RGEDJLGNWDAQNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14NO2PS/c1-12-14(15)11-8-10(13-14)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,11,15)", "smiles": "COP1(=S)NCC(Cc2ccccc2)O1"}, {"compound_id": 3235027, "pref_name": "EPIGALLOCATECHOL", "inchikey": "XMOCLSLCDHWDHP-IUODEOHRSA-N", "inchi": "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1", "smiles": "Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2"}, {"compound_id": 3200077, "pref_name": "PENTAERYTHRITOL, CYCLIC PHOSPHATE (1:1) (8CI)", "inchikey": "YASRHLDAFCMIPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9O5P/c6-1-5-2-8-11(7,9-3-5)10-4-5/h6H,1-4H2", "smiles": "OCC12COP(=O)(OC1)OC2"}, {"compound_id": 3443930, "pref_name": "4-(1H-IMIDAZOL-4-YL)-N-PHENYLPIPERIDINE-1-CARBOTHIOAMIDE", "inchikey": "RFPXJZKFXSVUMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h1-5,10-12H,6-9H2,(H,16,17)(H,18,20)", "smiles": "S=C(Nc1ccccc1)N2CCC(CC2)c3c[nH]cn3"}, {"compound_id": 3438738, "pref_name": "8-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYLAMINO)-1,3-DIMETHYL-7-(3-PHENYLPROPYL)-1H-PURINE-2,6(3H,7H)-DIONE", "inchikey": "IKDXYIQGRUNDAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H39N7O3/c1-33-27-26(28(38)34(2)30(33)39)37(18-9-13-23-11-5-4-6-12-23)29(32-27)31-16-10-17-35-19-21-36(22-20-35)24-14-7-8-15-25(24)40-3/h4-8,11-12,14-15H,9-10,13,16-22H2,1-3H3,(H,31,32)", "smiles": "COc1ccccc1N2CCN(CCCNc3nc4N(C)C(=O)N(C)C(=O)c4n3CCCc5ccccc5)CC2"}, {"compound_id": 3427034, "pref_name": "KAEMPFERIDE", "inchikey": "SQFSKOYWJBQGKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3", "smiles": "COc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 3230906, "pref_name": "2-CHLORO-1,1,2-TRIFLUORO-1-METHOXYETHANE", "inchikey": "KKXBMWAROXAWSZ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4ClF3O/c1-8-3(6,7)2(4)5/h2H,1H3", "smiles": "FC(Cl)C(F)(F)OC"}, {"compound_id": 3245372, "pref_name": "4-ISOPROPYLPHENOL", "inchikey": "YQUQWHNMBPIWGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3", "smiles": "CC(C)c1ccc(O)cc1"}, {"compound_id": 3200966, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-4-[(4-METHYL-2-NITROPHENYL)AZO]-N-(3-NITROPHENYL)-", "inchikey": "MCSXGCZMEPXKIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17N5O6/c1-14-9-10-20(21(11-14)29(34)35)26-27-22-18-8-3-2-5-15(18)12-19(23(22)30)24(31)25-16-6-4-7-17(13-16)28(32)33/h2-13,26H,1H3,(H,25,31)/b27-22-", "smiles": "Cc1cc(c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)Nc2cc(ccc2)[N+](=O)[O-])cc1)[N+](=O)[O-]"}, {"compound_id": 3260478, "pref_name": "5-METHOXY-2-BENZOTHIAZOLAMINE", "inchikey": "OMIHQJBWAPWLBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10)", "smiles": "COc1cc2c(sc(N)n2)cc1"}, {"compound_id": 3230618, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-(4-METHOXYPHENOXY)-", "inchikey": "BGIJPDMVGSTDDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO5/c1-26-11-6-8-12(9-7-11)27-16-10-15(23)17-18(19(16)22)21(25)14-5-3-2-4-13(14)20(17)24/h2-10,23H,22H2,1H3", "smiles": "COc1ccc(Oc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)cc1"}, {"compound_id": 3222242, "pref_name": "BENZENE, 1-BROMO-4-METHOXY-", "inchikey": "QJPJQTDYNZXKQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3", "smiles": "COc1ccc(Br)cc1"}, {"compound_id": 3205088, "pref_name": "1,1'-[1,3-PHENYLENEBIS(1-METHYLETHYLIDENE)]BIS[2-(1,1-DIMETHYLETHYL) PEROXIDE]", "inchikey": "UBRWPVTUQDJKCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O4/c1-17(2,3)21-23-19(7,8)15-12-11-13-16(14-15)20(9,10)24-22-18(4,5)6/h11-14H,1-10H3", "smiles": "CC(C)(C)OOC(C)(C)c1cccc(c1)C(C)(C)OOC(C)(C)C"}, {"compound_id": 3211979, "pref_name": "5,6-BIS(DIBENZYLOXY)-1-OXO-2-PROPYL-2-INDANPROPIONIC ACID", "inchikey": "KFYGBCPQDCYYSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30O5/c1-2-15-32-28(30)14-13-23-16-24-17-26(33-19-21-9-5-3-6-10-21)27(18-25(24)29(23)31)34-20-22-11-7-4-8-12-22/h3-12,17-18,23H,2,13-16,19-20H2,1H3", "smiles": "CCCOC(=O)CCC1Cc2cc(OCc3ccccc3)c(OCc4ccccc4)cc2C1=O"}, {"compound_id": 3255912, "pref_name": "NAPHTHALENEDISULFONIC ACID, DINONYL-, COMPD. WITH 2-(DIMETHYLAMINO)ETHANOL (1:1)", "inchikey": "XFWWJISKAHTKPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H44O6S2.C4H11NO/c1-3-5-7-9-11-13-15-19-23-24-20-17-18-22-26(24)28(36(32,33)34)27(35(29,30)31)25(23)21-16-14-12-10-8-6-4-2;1-5(2)3-4-6/h17-18,20,22H,3-16,19,21H2,1-2H3,(H,29,30,31)(H,32,33,34);6H,3-4H2,1-2H3", "smiles": "CN(C)CCO.CCCCCCCCCC1=C(CCCCCCCCC)C(=C(C2=CC=CC=C12)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 2128675, "pref_name": "VINPOCETINE", "inchikey": "DDNCQMVWWZOMLN-IRLDBZIGSA-N", "inchi": "InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1", "smiles": "CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32"}, {"compound_id": 3250039, "pref_name": "2-ETHOXY-5-(5-OXO-3-STEARAMIDO-2-PYRAZOLIN-1-YL)BENZENESULPHONIC ACID", "inchikey": "HFDAKMRRPSYKME-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H47N3O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(33)30-27-23-29(34)32(31-27)24-20-21-25(38-4-2)26(22-24)39(35,36)37/h20-22H,3-19,23H2,1-2H3,(H,30,31,33)(H,35,36,37)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)c1cc(c(OCC)cc1)S(=O)(=O)O"}, {"compound_id": 3452916, "pref_name": "5-(4-NITROPHENYL)-N-PHENYL-2-(4-CHLOROBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)OXAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "XRLUAVSATKMVNM-JCMHNJIXSA-N", "inchi": "InChI=1S/C27H19ClN4O5/c1-16-23(25(33)30-20-5-3-2-4-6-20)24(18-9-13-21(14-10-18)32(35)36)31-26(34)22(37-27(31)29-16)15-17-7-11-19(28)12-8-17/h2-15,24H,1H3,(H,30,33)/b22-15-", "smiles": "CC1=C(C(N2C(=N1)O\\C(=C/c3ccc(Cl)cc3)\\C2=O)c4ccc(cc4)[N+](=O)[O-])C(=O)Nc5ccccc5"}, {"compound_id": 3240974, "pref_name": "ETISULERGINE", "inchikey": "YHEIHLVIKSTGJE-GVVCSIHDSA-N", "inchi": "InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16?,18+/m0/s1", "smiles": "[Cl-].CCN(CC)[S](=O)(=O)N[C@H]1CC2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1.[H+]"}, {"compound_id": 3237979, "pref_name": "2-(3,4-DIHYDROXYPHENYL)-7-(BETA-D-GLUCOPYRANOSYLOXY)-3,5-DIHYDROXY-6-METHOXY-4H-1-BENZOPYRAN-4-ONE", "inchikey": "AFCDXKGLUDDXCK-NPSMOHFVSA-N", "inchi": "InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m0/s1", "smiles": "COc1c(O)c2c(oc(c(O)c2=O)c2cc(O)c(O)cc2)cc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3223415, "pref_name": "2-PROPYLFURAN", "inchikey": "CPLJMYOQYRCCBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3", "smiles": "CCCc1ccco1"}, {"compound_id": 3252039, "pref_name": "ACETOPHENONE, 5'-BROMO-2'-HYDROXY- (6CI,7CI,8CI)", "inchikey": "HQCCNFFIOWYINW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3", "smiles": "CC(=O)c1c(O)ccc(Br)c1"}, {"compound_id": 2128714, "pref_name": "XYLITOL", "inchikey": "HEBKCHPVOIAQTA-SCDXWVJYSA-N", "inchi": "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+", "smiles": "OC[C@@H](O)[C@H](O)[C@@H](O)CO"}, {"compound_id": 3224821, "pref_name": "PENTENE", "inchikey": "YWAKXRMUMFPDSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3", "smiles": "CCCC=C"}, {"compound_id": 3234403, "pref_name": "ETHANESULFONIC ACID, 2-[(2-AMINOETHYL)AMINO]-, MONOSODIUM SALT", "inchikey": "VRRABDXZDGRGPC-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H12N2O3S.Na/c5-1-2-6-3-4-10(7,8)9;/h6H,1-5H2,(H,7,8,9);/q;+1/p-1", "smiles": "[Na+].NCCNCCS([O-])(=O)=O"}, {"compound_id": 3193686, "pref_name": "N-(2,2-DIMETHOXYETHYL)METHACRYLAMIDE", "inchikey": "MGARLISKINLYPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO3/c1-6(2)8(10)9-5-7(11-3)12-4/h7H,1,5H2,2-4H3,(H,9,10)", "smiles": "COC(CNC(=O)C(C)=C)OC"}, {"compound_id": 3251213, "pref_name": "N-BENZYLDINICOTINOYLAMINE", "inchikey": "UVXQDNULVCVJKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O2/c23-18(16-8-4-10-20-12-16)22(14-15-6-2-1-3-7-15)19(24)17-9-5-11-21-13-17/h1-13H,14H2", "smiles": "O=C(N(Cc1ccccc1)C(=O)c1cccnc1)c1cccnc1"}, {"compound_id": 3437758, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(4-CHLOROPHENYL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "KPHQUXWPKJAGEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl2N2O7S/c1-3-32-21(27)19-17(13-5-9-15(23)10-6-13)26(25-29)18(14-7-11-16(24)12-8-14)20(34(19,30)31)22(28)33-4-2/h5-12,17-20H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2ccc(Cl)cc2)c3ccc(Cl)cc3"}, {"compound_id": 3451580, "pref_name": "(Z)-3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-(2-CHLOROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "QIPMARAZZVBFQD-DHDCSXOGSA-N", "inchi": "InChI=1S/C18H12ClN3OS2/c19-12-6-2-1-5-11(12)9-15-17(23)22(18(24)25-15)10-16-20-13-7-3-4-8-14(13)21-16/h1-9H,10H2,(H,20,21)/b15-9-", "smiles": "Clc1ccccc1\\C=C\\2/SC(=S)N(Cc3nc4ccccc4[nH]3)C2=O"}, {"compound_id": 3203734, "pref_name": "TRIBROMOBENZENE", "inchikey": "GMVJKSNPLYBFSO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3Br3/c7-4-2-1-3-5(8)6(4)9/h1-3H", "smiles": "BrC1=CC=CC(Br)=C1Br"}, {"compound_id": 3225867, "pref_name": "ELADINE", "inchikey": "IVEHCMATGFXDGI-FCXNFKKQSA-N", "inchi": "InChI=1S/C24H37NO6/c1-5-25-10-21(2)7-6-15(28-3)23-13-8-12-14(26)9-22(16(13)17(12)29-4)24(20(23)25,31-11-30-22)19(27)18(21)23/h12-20,26-27H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)O)OCO5)O)OC)C"}, {"compound_id": 3218347, "pref_name": "3-FLUOROBENZYLAMINE", "inchikey": "QVSVMNXRLWSNGS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8FN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2", "smiles": "FC1=CC=CC(=C1)CN"}, {"compound_id": 3458777, "pref_name": "3-(ETHOXYIMINO)-3-(4-ISOPROPOXYPHENYL)PROPANALO-ETHYL OXIME", "inchikey": "VMKVLVCAULZCBY-XCXBMYBGSA-N", "inchi": "InChI=1S/C16H24N2O3/c1-5-19-17-12-11-16(18-20-6-2)14-7-9-15(10-8-14)21-13(3)4/h7-10,12-13H,5-6,11H2,1-4H3/b17-12+,18-16-", "smiles": "CCO\\N=C\\C\\C(=N\\OCC)\\c1ccc(OC(C)C)cc1"}, {"compound_id": 3214059, "pref_name": "ETHYL 4-(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-1-YL)PIPERIDINE-1-CARBOXYLATE", "inchikey": "GXSAIQHDWSYUNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O3/c1-2-21-15(20)17-9-7-11(8-10-17)18-13-6-4-3-5-12(13)16-14(18)19/h3-6,11H,2,7-10H2,1H3,(H,16,19)", "smiles": "CCOC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2"}, {"compound_id": 2126247, "pref_name": "CICLETANINE", "inchikey": "CVKNDPRBJVBDSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO2/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14,17H,7H2,1H3", "smiles": "Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1"}, {"compound_id": 3459367, "pref_name": "4-{6'-(COUMARIN-3-YL)-IMIDAZO-[2,1-B][1,3,4]THIADIAZOL-2'-YL}-3-P-TOLYLSYDNONE", "inchikey": "FMOOHEWXXSONCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13N5O4S/c1-12-6-8-14(9-7-12)27-18(21(29)31-25-27)19-24-26-11-16(23-22(26)32-19)15-10-13-4-2-3-5-17(13)30-20(15)28/h2-11H,1H3", "smiles": "Cc1ccc(cc1)n2n[o+]c([O-])c2c3nn4cc(nc4s3)C5=Cc6ccccc6OC5=O"}, {"compound_id": 3441072, "pref_name": "1-(3-CHLOROBENZYL)-2-(NITROMETHYLENE)IMIDAZOLIDINE", "inchikey": "OGRMXBGERVAAHL-DHZHZOJOSA-N", "inchi": "InChI=1S/C11H12ClN3O2/c12-10-3-1-2-9(6-10)7-14-5-4-13-11(14)8-15(16)17/h1-3,6,8,13H,4-5,7H2/b11-8+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2cccc(Cl)c2"}, {"compound_id": 3208107, "pref_name": "ONDANSETRON 8-O-GLUCURONIDE", "inchikey": "BLTLDLYCSAWXFJ-DMBZKHIPSA-N", "inchi": "InChI=1S/C24H27N3O8/c1-11-25-8-9-27(11)10-12-6-7-14-16(18(12)28)13-4-3-5-15(17(13)26(14)2)34-24-21(31)19(29)20(30)22(35-24)23(32)33/h3-5,8-9,12,19-22,24,29-31H,6-7,10H2,1-2H3,(H,32,33)/t12?,19-,20-,21+,22-,24+/m0/s1", "smiles": "Cc1nccn1CC1CCc2c(c3cccc(c3n2C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C1=O"}, {"compound_id": 2320574, "pref_name": "ANAGESTONE ACETATE", "inchikey": "KDLNOQQQEBKBQM-HDFGVWRLSA-N", "inchi": "InChI=1S/C24H36O3/c1-15-14-18-20(22(4)11-7-6-8-19(15)22)9-12-23(5)21(18)10-13-24(23,16(2)25)27-17(3)26/h8,15,18,20-21H,6-7,9-14H2,1-5H3/t15-,18+,20-,21?,22-,23-,24-/m0/s1", "smiles": "CC(=O)O[C@]1(C(C)=O)CCC2[C@@H]3C[C@H](C)C4=CCCC[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3435902, "pref_name": "RAC-3-(2,5-DIMETHYLPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-2-YLOXY)METHYL)-6-PHENYLPYRAN-2-ONE", "inchikey": "SDLUBNRGTCFRRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26O4S/c1-20-12-13-21(2)27(16-20)35-28-26(31)18-30(34-29(28)32,24-10-4-3-5-11-24)19-33-25-15-14-22-8-6-7-9-23(22)17-25/h3-17,31H,18-19H2,1-2H3", "smiles": "Cc1ccc(C)c(SC2=C(O)CC(COc3ccc4ccccc4c3)(OC2=O)c5ccccc5)c1"}, {"compound_id": 3428681, "pref_name": "2-PHENYL-1H-INDOLE-3-CARBALDEHYDE", "inchikey": "IFIFXODAHZPTEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO/c17-10-13-12-8-4-5-9-14(12)16-15(13)11-6-2-1-3-7-11/h1-10,16H", "smiles": "O=Cc1c([nH]c2ccccc12)c3ccccc3"}, {"compound_id": 3201762, "pref_name": "4-((2-AMINOPHENYL)METHYL)-2-ETHYLANILINE", "inchikey": "XBAQBQBQYUPROQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2/c1-2-12-9-11(7-8-15(12)17)10-13-5-3-4-6-14(13)16/h3-9H,2,10,16-17H2,1H3", "smiles": "CCc1c(N)ccc(Cc2c(N)cccc2)c1"}, {"compound_id": 3442058, "pref_name": "1-BENZYL-3-(HYDROXY(P-TOLYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "LZPGJNZUXNCTHE-ZCXUNETKSA-N", "inchi": "InChI=1S/C19H17NO3/c1-13-7-9-15(10-8-13)18(22)17-16(21)12-20(19(17)23)11-14-5-3-2-4-6-14/h2-10,22H,11-12H2,1H3/b18-17-", "smiles": "Cc1ccc(cc1)\\C(=C\\2/C(=O)CN(Cc3ccccc3)C2=O)\\O"}, {"compound_id": 3442475, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-5-PROPOXY-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "JLPQWCJOYFLTTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN4O3/c1-2-9-24-15-6-4-13(21(22)23)16-19(7-8-20(15)16)11-12-3-5-14(17)18-10-12/h3,5,10,15H,2,4,6-9,11H2,1H3", "smiles": "CCCOC1CCC(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3201157, "pref_name": "DODECYL CYCLOHEXANECARBOXYLATE", "inchikey": "VKXPLQQDMIORSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h18H,2-17H2,1H3", "smiles": "CCCCCCCCCCCCOC(=O)C1CCCCC1"}, {"compound_id": 2320939, "pref_name": "UCN-01", "inchikey": "PBCZSGKMGDDXIJ-KRUBCLEUSA-N", "inchi": "InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27+,28+/m1/s1", "smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O"}, {"compound_id": 3220200, "pref_name": "3-METHOXYMORPHINAN", "inchikey": "ILNSWVUXAPSPEH-USXIJHARSA-N", "inchi": "InChI=1/C17H23NO/c1-19-13-6-5-12-10-16-14-4-2-3-7-17(14,8-9-18-16)15(12)11-13/h5-6,11,14,16,18H,2-4,7-10H2,1H3", "smiles": "O(C1=CC=C2C(=C1)C34CCNC(C2)C4CCCC3)C"}, {"compound_id": 3438267, "pref_name": "5-CHLORO-7-(3-ETHYL-PENT-2-ENYL)-8-METHYL-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE", "inchikey": "PJGGXOOMJFDSQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3S/c1-4-13(5-2)8-9-21-11-14-15(19)6-7-16-17(14)22(10-12(21)3)18(23)20-16/h6-8,12H,4-5,9-11H2,1-3H3,(H,20,23)", "smiles": "CCC(=CCN1Cc2c(Cl)ccc3NC(=S)N(CC1C)c23)CC"}, {"compound_id": 3248978, "pref_name": "2,2'-OXYBIS((2H5)ETHANE)", "inchikey": "RTZKZFJDLAIYFH-MWUKXHIBSA-N", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3/i1D3,2D3,3D2,4D2", "smiles": "[2H]C([2H])([2H])C([2H])([2H])OC([2H])([2H])C([2H])([2H])[2H]"}, {"compound_id": 3245929, "pref_name": "TRIETHYLALUMINIUM", "inchikey": "VOITXYVAKOUIBA-UHFFFAOYSA-N", "inchi": "InChI=1/3C2H5.Al/c3*1-2;/h3*1H2,2H3;/rC6H15Al/c1-4-7(5-2)6-3/h4-6H2,1-3H3", "smiles": "CC[Al](CC)CC"}, {"compound_id": 3457018, "pref_name": "O,O'-DIMETHYL ALPHA-(2,4-DIFLUOROPHENOXYACETOXY)-ALPHA-(FURAN-2-YL)-METHYLPHOSPHONATE", "inchikey": "XCURPBQCJRRWMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F2O7P/c1-20-25(19,21-2)15(13-4-3-7-22-13)24-14(18)9-23-12-6-5-10(16)8-11(12)17/h3-8,15H,9H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)cc1F)c2occc2"}, {"compound_id": 3251468, "pref_name": "1-(METHYLSULPHONYL)IMIDAZOLIDIN-2-ONE", "inchikey": "WTCUHYRXLIHSLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O3S/c1-10(8,9)6-3-2-5-4(6)7/h2-3H2,1H3,(H,5,7)", "smiles": "CS(=O)(=O)N1CCNC1=O"}, {"compound_id": 3448461, "pref_name": "METHYL METHYL(METHYL(4-NITROPHENOXY)PHOSPHOROTHIOYL)CARBAMATE", "inchikey": "KMVYQRAUSGPXLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N2O5PS/c1-11(10(13)16-2)18(3,19)17-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3", "smiles": "COC(=O)N(C)P(=S)(C)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3241264, "pref_name": "QUINPRENALINE", "inchikey": "RSDQHEMTUCMUPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O2/c1-9(2)16-8-13(18)10-5-6-12(17)14-11(10)4-3-7-15-14/h3-7,9,13,16-18H,8H2,1-2H3", "smiles": "CC(C)NCC(C1=C2C=CC=NC2=C(C=C1)O)O"}, {"compound_id": 3427406, "pref_name": "3-((3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)(3-(4-CHLOROPHENOXY)PHENYL)AMINO)-1,1,1-TRIFLUOROPROPAN-2-OL ", "inchikey": "UVEBQTYMBLRRDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClF7NO3/c25-16-7-9-18(10-8-16)35-19-5-2-4-17(12-19)33(14-21(34)23(28,29)30)13-15-3-1-6-20(11-15)36-24(31,32)22(26)27/h1-12,21-22,34H,13-14H2", "smiles": "OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F"}, {"compound_id": 3242368, "pref_name": "2-PYRROLECARBOXYLIC ACID", "inchikey": "WRHZVMBBRYBTKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)", "smiles": "C1=CNC(=C1)C(=O)O"}, {"compound_id": 3217567, "pref_name": "ETHANE, IODO-", "inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5I/c1-2-3/h2H2,1H3", "smiles": "CCI"}, {"compound_id": 3205957, "pref_name": "HMMM TP315", "inchikey": "ZEDNIDNOYZSSMO-UHFFFAOYSA-N", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(C=O)C=O)N(COC)"}, {"compound_id": 3243346, "pref_name": "BENZENEBUTANENITRILE", "inchikey": "ICMVGKQFVMTRLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2", "smiles": "N#CCCCc1ccccc1"}, {"compound_id": 3250743, "pref_name": "BUTYL TRIDECANOATE", "inchikey": "HKXBPYQGPDKLHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2/c1-3-5-7-8-9-10-11-12-13-14-15-17(18)19-16-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCCCCCC(=O)OCCCC"}, {"compound_id": 3197611, "pref_name": "DISODIUM 5-[[3-(4,5-DICHLORO-6-OXO-6H-PYRIDAZIN-1-YL)-1-OXOPROPYL]AMINO]-2-[[4,5-DIHYDRO-3-METHYL-1-(2-METHYL-4-SULPHONATOPHENYL)-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE", "inchikey": "NBDZMJBHKDNFTM-UHFFFAOYSA-L", "inchi": "InChI=1/C24H21Cl2N7O9S2.2Na/c1-12-9-15(43(37,38)39)4-6-18(12)33-24(36)22(13(2)31-33)30-29-17-5-3-14(10-19(17)44(40,41)42)28-20(34)7-8-32-23(35)21(26)16(25)11-27-32;;/h3-6,9-11,22H,7-8H2,1-2H3,(H,28,34)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C(Cl)=C(Cl)C=NN1CCC(=O)NC2=CC=C(N=NC3C(=O)N(N=C3C)C4=CC=C(C=C4C)S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-]"}, {"compound_id": 3453982, "pref_name": "N'-(4-ACETYLBENZOYL)-N-TERT-BUTYL-2-CHLOROBENZOHYDRAZIDE", "inchikey": "ZGTOBXPHEGBCOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN2O3/c1-13(24)14-9-11-15(12-10-14)18(25)22-23(20(2,3)4)19(26)16-7-5-6-8-17(16)21/h5-12H,1-4H3,(H,22,25)", "smiles": "CC(=O)c1ccc(cc1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C"}, {"compound_id": 3437257, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3,5-DIMETHYL-4-(4''-CHLOROPHENYLAZO)PYRAZOLE", "inchikey": "GCZGGTGMFVPDLA-QURGRASLSA-N", "inchi": "InChI=1S/C17H11Cl2N5OS/c1-9-15(22-21-12-5-2-10(18)3-6-12)16(25)24(23-9)17-20-13-7-4-11(19)8-14(13)26-17/h2-8,25H,1H3/b22-21+", "smiles": "Cc1nn(c(O)c1N=Nc2ccc(Cl)cc2)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3194566, "pref_name": "O-CRESOL", "inchikey": "QWVGKYWNOKOFNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3", "smiles": "Cc1ccccc1O"}, {"compound_id": 3245654, "pref_name": "THYMOCARTIN", "inchikey": "COIXXKVZEXZCLU-YXWQFLTLSA-N", "inchi": "InChI=1S/C21H40N8O7/c1-11(2)16(20(35)36)29-19(34)14(10-15(30)31)28-18(33)13(7-3-4-8-22)27-17(32)12(23)6-5-9-26-21(24)25/h11-14,16H,3-10,22-23H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)(H4,24,25,26)/t12-,13-,14-,16-/m0/s1", "smiles": "CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(O)=O"}, {"compound_id": 3454381, "pref_name": "2-PHENYL-4-PROPOXY-6-(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "IHMVTOGJUSNZLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12Cl3N3O/c1-2-8-20-12-18-10(9-6-4-3-5-7-9)17-11(19-12)13(14,15)16/h3-7H,2,8H2,1H3", "smiles": "CCCOc1nc(nc(n1)C(Cl)(Cl)Cl)c2ccccc2"}, {"compound_id": 3426551, "pref_name": "APIGENIN", "inchikey": "KZNIFHPLKGYRTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H", "smiles": "Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 3212935, "pref_name": "CARVYL ACETATE", "inchikey": "YTHRBOFHFYZBRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12-/m1/s1", "smiles": "CC(=C)[C@@H]1CC=C(C)[C@@H](C1)OC(C)=O"}, {"compound_id": 3207053, "pref_name": "1,2-PROPANEDIOL, DIBENZOATE", "inchikey": "UMVMVEZHMZTUHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O4/c1-13(21-17(19)15-10-6-3-7-11-15)12-20-16(18)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3", "smiles": "CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1"}, {"compound_id": 3443994, "pref_name": "N-(PHENYL)-2-[6-(BENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "QZYGQAJSZDBDRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N2O3S/c25-20(23-17-9-5-2-6-10-17)14-24-18-12-11-16(13-19(18)28-22(24)27)21(26)15-7-3-1-4-8-15/h1-13H,14H2,(H,23,25)", "smiles": "O=C(CN1C(=O)Sc2cc(ccc12)C(=O)c3ccccc3)Nc4ccccc4"}, {"compound_id": 3248837, "pref_name": "3-BUTYL-5-[3-[1-BUTYL-3-(CARBOXYMETHYL)-1,2,3,4-TETRAHYDRO-6-HYDROXY-2,4-DIOXOPYRIMIDIN-5-YL]ALLYLIDENE]TETRAHYDRO-2,4,6-TRIOXO-2H-PYRIMIDINE-1-ACETIC ACID", "inchikey": "BKUASDLXQNZBOS-WESQECEQSA-N", "inchi": "InChI=1S/C23H28N4O10/c1-3-5-10-24-18(32)14(20(34)26(22(24)36)12-16(28)29)8-7-9-15-19(33)25(11-6-4-2)23(37)27(21(15)35)13-17(30)31/h7-9,14H,3-6,10-13H2,1-2H3,(H,28,29)(H,30,31)/b8-7+,15-9+", "smiles": "CCCCN1C(=O)C(C=CC=C2C(=O)N(CCCC)C(=O)N(CC(O)=O)C2=O)C(=O)N(CC(O)=O)C1=O"}, {"compound_id": 3257383, "pref_name": "NICOMOL", "inchikey": "VRAHPESAMYMDQI-UHFFFAOYSA-N", "inchi": "InChI=1/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2", "smiles": "O=C(OCC1(COC(=O)C=2C=NC=CC2)CCCC(COC(=O)C=3C=NC=CC3)(COC(=O)C=4C=NC=CC4)C1O)C=5C=NC=CC5"}, {"compound_id": 3451072, "pref_name": "N-(2,3-DIMETHOXYBENZYL)DODECANAMIDE", "inchikey": "OYOSTCNLFSBDKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35NO3/c1-4-5-6-7-8-9-10-11-12-16-20(23)22-17-18-14-13-15-19(24-2)21(18)25-3/h13-15H,4-12,16-17H2,1-3H3,(H,22,23)", "smiles": "CCCCCCCCCCCC(=O)NCc1cccc(OC)c1OC"}, {"compound_id": 3458169, "pref_name": "3,5-DIAMINO-4-(4'-FLUOROPHENYLAZO)-1-(6''-METHYLBENZOTHIAZOL-2''-YL)PYRAZOLE", "inchikey": "VKCNTFHMXONFSY-GHVJWSGMSA-N", "inchi": "InChI=1S/C17H14FN7S/c1-9-2-7-12-13(8-9)26-17(21-12)25-16(20)14(15(19)24-25)23-22-11-5-3-10(18)4-6-11/h2-8H,20H2,1H3,(H2,19,24)/b23-22+", "smiles": "Cc1ccc2nc(sc2c1)n3nc(N)c(N=Nc4ccc(F)cc4)c3N"}, {"compound_id": 3211966, "pref_name": "N-(2-NITROPHENYL)PIPERIDIN-4-AMINE", "inchikey": "JFDLNTWOJUPVTD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15N3O2/c15-14(16)11-4-2-1-3-10(11)13-9-5-7-12-8-6-9/h1-4,9,12-13H,5-8H2", "smiles": "O=[N+]([O-])C=1C=CC=CC1NC2CCNCC2"}, {"compound_id": 3252699, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-6,7-DICHLORO-", "inchikey": "YFEHGCGWUWOAFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl2NO2/c15-9-4-7-8(5-10(9)16)14(19)12-6(13(7)18)2-1-3-11(12)17/h1-5H,17H2", "smiles": "Nc1c2C(=O)c3c(cc(Cl)c(Cl)c3)C(=O)c2ccc1"}, {"compound_id": 3458523, "pref_name": "(3-BROMO-PROPYL)-(6-FLUORO-BENZOTHIAZOL-2-YL)-AMINE", "inchikey": "ZDAUNVVGCQLEKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10BrFN2S/c11-4-1-5-13-10-14-8-3-2-7(12)6-9(8)15-10/h2-3,6H,1,4-5H2,(H,13,14)", "smiles": "Fc1ccc2nc(NCCCBr)sc2c1"}, {"compound_id": 3446582, "pref_name": "5-CHLORO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-3-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "GMFOYUXWXSWZEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4Cl2F6N4O4/c14-4-1-6(13(19,20)21)11(22-3-4)23-9-7(24(26)27)2-5(12(16,17)18)8(15)10(9)25(28)29/h1-3H,(H,22,23)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(Cl)cc2C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3199297, "pref_name": "1,6-DIBROMOHEXANE", "inchikey": "SGRHVVLXEBNBDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Br2/c7-5-3-1-2-4-6-8/h1-6H2", "smiles": "BrCCCCCCBr"}, {"compound_id": 3251325, "pref_name": "METHEDRONE", "inchikey": "MQUIHBQDYYAEMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3", "smiles": "CC(C(=O)C1=CC=C(C=C1)OC)NC"}, {"compound_id": 3232837, "pref_name": "DMP 777", "inchikey": "ZSDCIRYNTCVTMF-GIGWZHCTSA-N", "inchi": "InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1", "smiles": "CCC[C@@H](NC(=O)N1[C@@H](Oc2ccc(cc2)C(=O)N3CCN(C)CC3)C(CC)(CC)C1=O)c4ccc5OCOc5c4"}, {"compound_id": 3456081, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-(4-NITROPHENOXY)PHENYL)ACETAMIDE", "inchikey": "GJDKWLQRFNTTKF-OBGWFSINSA-N", "inchi": "InChI=1S/C16H15N3O5/c1-17-16(20)15(18-23-2)13-5-3-4-6-14(13)24-12-9-7-11(8-10-12)19(21)22/h3-10H,1-2H3,(H,17,20)/b18-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3233448, "pref_name": "CLOPENTHIXOL DECANOATE", "inchikey": "QRUAPADZILXULG-UVHMKAGCSA-N", "inchi": "InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13+", "smiles": "CCCCCCCCCC(=O)OCCN1CCN(CCC=C2/C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1"}, {"compound_id": 3450360, "pref_name": "27-BETAISOPROPOXY MILBEMYCIN A4", "inchikey": "BPKIQLDGKDOPBS-LNPUILGBSA-N", "inchi": "InChI=1S/C35H52O8/c1-8-29-23(6)14-15-34(43-29)19-26-18-25(42-34)13-12-22(5)16-21(4)10-9-11-27-33(39-20(2)3)41-31-30(36)24(7)17-28(32(37)40-26)35(27,31)38/h9-12,17,20-21,23,25-26,28-31,33,36,38H,8,13-16,18-19H2,1-7H3/b10-9+,22-12+,27-11+/t21-,23-,25+,26-,28-,29+,30+,31+,33+,34+,35+/m0/s1", "smiles": "CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\C[C@@H](C)\\C=C\\C=C\\4/[C@H](OC(C)C)O[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2"}, {"compound_id": 3223774, "pref_name": "2-PROPENOIC ACID, 4-[[(4-BENZOYLPHENOXY)CARBONYL]OXY]BUTYL ESTER", "inchikey": "XEJDJFHDOJHPJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O6/c1-2-19(22)25-14-6-7-15-26-21(24)27-18-12-10-17(11-13-18)20(23)16-8-4-3-5-9-16/h2-5,8-13H,1,6-7,14-15H2", "smiles": "C=CC(=O)OCCCCOC(=O)Oc1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3450381, "pref_name": "3-(4-TERT-BUTYLPHENYL)-3-(2-CHLOROPYRIDIN-4-YL)-N-(4-HYDROXYPHENETHYL)ACRYLAMIDE", "inchikey": "QLIIWDHCKAGWPF-QJOMJCCJSA-N", "inchi": "InChI=1S/C26H27ClN2O2/c1-26(2,3)21-8-6-19(7-9-21)23(20-13-15-28-24(27)16-20)17-25(31)29-14-12-18-4-10-22(30)11-5-18/h4-11,13,15-17,30H,12,14H2,1-3H3,(H,29,31)/b23-17-", "smiles": "CC(C)(C)c1ccc(cc1)\\C(=C\\C(=O)NCCc2ccc(O)cc2)\\c3ccnc(Cl)c3"}, {"compound_id": 3431438, "pref_name": "2-(6-(1,3-DIOXOISOINDOLIN-2-YL)-7-FLUORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)ACETONITRILE", "inchikey": "VZTBLNIXLGBJNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10FN3O4/c19-12-7-15-14(21(6-5-20)16(23)9-26-15)8-13(12)22-17(24)10-3-1-2-4-11(10)18(22)25/h1-4,7-8H,6,9H2", "smiles": "Fc1cc2OCC(=O)N(CC#N)c2cc1N3C(=O)c4ccccc4C3=O"}, {"compound_id": 3224209, "pref_name": "METHYLENEBUTANEDIOIC ACID", "inchikey": "LVHBHZANLOWSRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)", "smiles": "OC(=O)CC(=C)C(O)=O"}, {"compound_id": 2125428, "pref_name": "TESTOLACTONE", "inchikey": "BPEWUONYVDABNZ-DZBHQSCQSA-N", "inchi": "InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1", "smiles": "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12"}, {"compound_id": 3209554, "pref_name": "3-(TRIFLUOROMETHYL)PHENOL", "inchikey": "UGEJOEBBMPOJMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H", "smiles": "Oc1cccc(c1)C(F)(F)F"}, {"compound_id": 3238373, "pref_name": "BUTANOIC ACID, 3-METHYL-, CYCLOHEXYL ESTER", "inchikey": "SQPOKBBCNZIWFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3", "smiles": "CC(C)CC(=O)OC1CCCCC1"}, {"compound_id": 3247103, "pref_name": "ULDAZEPAM", "inchikey": "DTMPGSXFUXZBDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N3O/c1-2-9-24-23-17-11-21-18(13-5-3-4-6-15(13)20)14-10-12(19)7-8-16(14)22-17/h2-8,10H,1,9,11H2,(H,22,23)", "smiles": "Clc1ccc2N=C(CN=C(c3ccccc3Cl)c2c1)NOCC=C"}, {"compound_id": 3245453, "pref_name": "4-(1,1-DIMETHYLPROPYL)-\u00df-METHYLCYCLOHEXANEPROPANOL", "inchikey": "VUDFQMZLNWAJIS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O/c1-5-15(3,4)14-8-6-13(7-9-14)10-12(2)11-16/h12-14,16H,5-11H2,1-4H3", "smiles": "OCC(C)CC1CCC(CC1)C(C)(C)CC"}, {"compound_id": 3255367, "pref_name": "ISOPROPYL N-BENZOYL-N-(3-CHLORO-4-FLUOROPHENYL)-L-ALANINATE", "inchikey": "IKVXBIIHQGXQRQ-ZDUSSCGKSA-N", "inchi": "InChI=1/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3", "smiles": "CC(C)OC(=O)[C@H](C)N(C(=O)c1ccccc1)c2ccc(F)c(Cl)c2"}, {"compound_id": 3259463, "pref_name": "PARACETAMOL-GLUKURONID", "inchikey": "IPROLSVTVHAQLE-BYNIDDHOSA-N", "inchi": "InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1", "smiles": "CC(=O)Nc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1"}, {"compound_id": 3242254, "pref_name": "3,4,5-TRIMETHOXYCINNAMIC ACID", "inchikey": "YTFVRYKNXDADBI-SNAWJCMRSA-N", "smiles": "COC1=CC(=CC(=C1OC)OC)C=CC(=O)O"}, {"compound_id": 3231768, "pref_name": "METHYL L-ASPARAGINATE MONOHYDROCHLORIDE", "inchikey": "QOMQXHIJXUDQSS-DFWYDOINSA-N", "inchi": "InChI=1S/C5H10N2O3/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H2,7,8)/t3-/m0/s1", "smiles": "[Cl-].COC(=O)[C@@H](N)CC(=O)N.[H+]"}, {"compound_id": 3251763, "pref_name": "SODIUM D-GLYCERO-D-GULO-HEPTONATE", "inchikey": "FMYOMWCQJXWGEN-UHFFFAOYSA-M", "smiles": "[Na+].OCC(O)C(O)C(O)C(O)C(O)C([O-])=O"}, {"compound_id": 3207766, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90-TRIACONTAOXADONONACONTANE-1,92-DIOL", "inchikey": "UKYBHPOHZHGKLN-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 3460128, "pref_name": "7-METHOXY-4-(3-PHENYL-3H-1,2,3,5-OXATHIADIAZOL-4-YL)-2H-CHROMEN-2-ONE", "inchikey": "QLFQTXAZVFIZHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O4S/c1-21-12-7-8-13-14(10-16(20)22-15(13)9-12)17-18-23-24-19(17)11-5-3-2-4-6-11/h2-10H,1H3", "smiles": "COc1ccc2C(=CC(=O)Oc2c1)C3=NOSN3c4ccccc4"}, {"compound_id": 3434293, "pref_name": "(E/Z)-13-(2-(4-CHLOROPHENOXY)PROPANOYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "UQNRHTIJDVHRSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34ClNO5/c1-19(30-22-16-14-20(25)15-17-22)24(28)31-26-21-11-8-6-4-2-3-5-7-9-13-23(27)29-18-10-12-21/h14-17,19H,2-13,18H2,1H3", "smiles": "CC(Oc1ccc(Cl)cc1)C(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3251082, "pref_name": "(4S-TRANS)-2,2-DIMETHYL-1,3-DIOXOLANE-4,5-DIMETHYL BIS(TOLUENE-P-SULPHONATE)", "inchikey": "KPFDKWNWYAXRNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H26O8S2/c1-15-5-9-17(10-6-15)30(22,23)26-13-19-20(29-21(3,4)28-19)14-27-31(24,25)18-11-7-16(2)8-12-18/h5-12,19-20H,13-14H2,1-4H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)OCC2OC(C)(C)OC2COS(=O)(=O)c3ccc(C)cc3"}, {"compound_id": 3453786, "pref_name": "N'-(CYANOMETHOXY)-N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)FORMIMIDAMIDE", "inchikey": "XZSCQFPKKMWTBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2N3O/c1-2-3-10-11(13)6-9(7-12(10)14)16-8-17-18-5-4-15/h1,6-8H,3,5H2,(H,16,17)", "smiles": "Clc1cc(N\\C=N\\OCC#N)cc(Cl)c1CC#C"}, {"compound_id": 3247458, "pref_name": "TRIDECYLAMINE", "inchikey": "ABVVEAHYODGCLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-14H2,1H3", "smiles": "CCCCCCCCCCCCCN"}, {"compound_id": 3219604, "pref_name": "[4-ALLYL-2-METHOXYPHENOXY]DIMETHOXYMETHYLSILANE", "inchikey": "KGNVNTYIZAVWGO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O4Si/c1-5-6-10-7-8-11(12(9-10)14-2)17-13(18,15-3)16-4/h5,7-9H,1,6H2,2-4,18H3", "smiles": "O(C1=CC(=CC=C1OC(OC)(OC)[SiH3])CC=C)C"}, {"compound_id": 3437112, "pref_name": "REL-(1S,3S,3AR,9BS)-ETHYL 3,4-BIS(4-METHOXYPHENYL)-3A-NITRO-1,2,3,3A,4,9B-HEXAHYDROCHROMENO[3,4-C]PYRROLE-1-CARBOXYLATE", "inchikey": "QXPZDOFPXMKIOA-AUEWWNMBSA-N", "inchi": "InChI=1S/C28H28N2O7/c1-4-36-27(31)24-23-21-7-5-6-8-22(21)37-26(18-11-15-20(35-3)16-12-18)28(23,30(32)33)25(29-24)17-9-13-19(34-2)14-10-17/h5-16,23-26,29H,4H2,1-3H3/t23-,24-,25-,26?,28+/m0/s1", "smiles": "CCOC(=O)[C@H]1N[C@@H](c2ccc(OC)cc2)[C@]3(C(Oc4ccccc4[C@@H]13)c5ccc(OC)cc5)[N+](=O)[O-]"}, {"compound_id": 3436536, "pref_name": "2-(DIISOPROPYLAMINO)-N-(3-MERCAPTO-5-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOL-4-YL)ACETAMIDE", "inchikey": "MJSDYHMQCYEPBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N5O2S/c1-11(2)21(12(3)4)10-15(23)20-22-16(18-19-17(22)25)13-6-8-14(24-5)9-7-13/h6-9,11-12H,10H2,1-5H3,(H,19,25)(H,20,23)", "smiles": "COc1ccc(cc1)c2nnc(S)n2NC(=O)CN(C(C)C)C(C)C"}, {"compound_id": 3216281, "pref_name": "1,3-DIMETHYLBUTYL ACRYLATE", "inchikey": "BVDBXCXQMHBGQM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-5-9(10)11-8(4)6-7(2)3/h5,7-8H,1,6H2,2-4H3", "smiles": "O=C(OC(C)CC(C)C)C=C"}, {"compound_id": 3437018, "pref_name": "2-(3-CHLORO-4-FLUOROPHENYLIMINO)-5-(4-HYDROXYBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "FOLKFXCYLMOWMP-AUWJEWJLSA-N", "inchi": "InChI=1S/C16H10ClFN2O2S/c17-12-8-10(3-6-13(12)18)19-16-20-15(22)14(23-16)7-9-1-4-11(21)5-2-9/h1-8,21H,(H,19,20,22)/b14-7-", "smiles": "Oc1ccc(\\C=C\\2/S\\C(=N\\c3ccc(F)c(Cl)c3)\\NC2=O)cc1"}, {"compound_id": 3450085, "pref_name": "5-[[4-(2-FLUOROBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "CTVYIEFOSQDLJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13FN2O3S/c18-13-4-2-1-3-12(13)16(22)23-11-7-5-10(6-8-11)9-14-15(21)20-17(24)19-14/h1-8,14H,9H2,(H2,19,20,21,24)", "smiles": "Fc1ccccc1C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3193975, "pref_name": "1,1-BIS((PERFLUORO-1-NONYL)ETHYLOXY)-N-(2-HYDROXYETHYL)-2-OXA-3-AZA-1-PHOSPHAPENTAN-5-OL 1-OXIDE", "inchikey": "SCLANBGRWSJHLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18F38NO6P/c27-9(28,11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)23(55,56)25(59,60)61)1-7-69-72(68,71-65(3-5-66)4-6-67)70-8-2-10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(53,54)24(57,58)26(62,63)64/h66-67H,1-8H2", "smiles": "OCCN(CCO)O[P](=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2123224, "pref_name": "BREXANOLONE", "inchikey": "AURFZBICLPNKBZ-SYBPFIFISA-N", "inchi": "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3197247, "pref_name": "METHYL (Z)-HEXADEC-9-ENOATE", "inchikey": "IZFGRAGOVZCUFB-HJWRWDBZSA-N", "inchi": "InChI=1/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3", "smiles": "O=C(OC)CCCCCCCC=CCCCCCC"}, {"compound_id": 3438466, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 4-METHOXYBENZOATE", "inchikey": "YILDRXMSKBSBHU-XOKHGSTOSA-N", "inchi": "InChI=1S/C18H26O3/c1-12(2)16-10-5-13(3)11-17(16)21-18(19)14-6-8-15(20-4)9-7-14/h6-9,12-13,16-17H,5,10-11H2,1-4H3/t13-,16+,17-/m1/s1", "smiles": "COc1ccc(cc1)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C"}, {"compound_id": 3237970, "pref_name": "(4S,4AS,5AR,12AR)-9-AMINO-4,7-BIS(DIMETHYLAMINO)-1,10,11,12A-TETRAHYDROXY-3,12-DIOXO-3,4,4A,5,5A,6,12,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE--HYDROGEN CHLORIDE (1/1)", "inchikey": "LRNDAPDRSWLZSE-IRDJJEOVSA-N", "inchi": "InChI=1S/C23H28N4O7/c1-26(2)12-7-11(24)17(28)14-9(12)5-8-6-10-16(27(3)4)19(30)15(22(25)33)21(32)23(10,34)20(31)13(8)18(14)29/h7-8,10,16,28,30-31,34H,5-6,24H2,1-4H3,(H2,25,33)/t8-,10-,16-,23-/m0/s1", "smiles": "CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(N)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(O)=N)=C1O)N(C)C"}, {"compound_id": 3229995, "pref_name": "4-CHLORO-2-(TRIFLUOROMETHYL)ANILINE", "inchikey": "CVINWVPRKDIGLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2", "smiles": "Nc1ccc(Cl)cc1C(F)(F)F"}, {"compound_id": 3209734, "pref_name": "LANSOPRAZOLE SULFONE", "inchikey": "TVMJMCGRSSSSDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)", "smiles": "Cc1c(CS(=O)(=O)c2nc3ccccc3[nH]2)nccc1OCC(F)(F)F"}, {"compound_id": 3242551, "pref_name": "O-CHLOROPHENYL DICHLOROPHOSPHATE", "inchikey": "VLDPXPPHXDGHEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl3O2P/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H", "smiles": "Clc1c(OP(=O)(Cl)Cl)cccc1"}, {"compound_id": 3201364, "pref_name": "13-CIS-RETINAL", "inchikey": "NCYCYZXNIZJOKI-HWCYFHEPSA-N", "inchi": "InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3", "smiles": "CC(=CC=O)C=CC=C(/C)C=CC1=C(C)CCCC1(C)C"}, {"compound_id": 3448142, "pref_name": "6-BROMO-2-ETHOXY-3-ISOPROPYL-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "XZGIXWREBBDDNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17BrNO2PS/c1-4-15-17(18)14(9(2)3)8-10-7-11(13)5-6-12(10)16-17/h5-7,9H,4,8H2,1-3H3", "smiles": "CCOP1(=S)Oc2ccc(Br)cc2CN1C(C)C"}, {"compound_id": 3216269, "pref_name": "1,3-PROPANEDIYL DIOLEATE", "inchikey": "DAGUWHQPUZIHIC-CLFAGFIQSA-N", "inchi": "InChI=1/C39H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(40)42-36-33-37-43-39(41)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCCCOC(=O)CCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3205807, "pref_name": "1-METHYL-3-PIPERIDYL METHACRYLATE", "inchikey": "BGUHYYCDVDXPEO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17NO2/c1-8(2)10(12)13-9-5-4-6-11(3)7-9/h9H,1,4-7H2,2-3H3", "smiles": "O=C(OC1CN(C)CCC1)C(=C)C"}, {"compound_id": 3228271, "pref_name": "6\u00df,9-DIFLUORO-11\u00df,17,21-TRIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)", "inchikey": "BOBLHFUVNSFZPJ-HGZSCFKZSA-N", "inchi": "InChI=1/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(OC(=O)C)(C(=O)COC(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3208115, "pref_name": "5-ETHOXY-1,3-DIMETHYL-1,3-DIHYDROINDOL-2-ONE", "inchikey": "JMRWLRFPUMZEGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO2/c1-4-15-9-5-6-11-10(7-9)8(2)12(14)13(11)3/h5-8H,4H2,1-3H3", "smiles": "CCOc1ccc2N(C)C(=O)C(C)c2c1"}, {"compound_id": 3438526, "pref_name": "4-(1,3-DIOXOISOINDOLIN-2-YL)-N-(4-FLUOROPHENYL)BUTANAMIDE", "inchikey": "WDUJCJHYIDETPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN2O3/c19-12-7-9-13(10-8-12)20-16(22)6-3-11-21-17(23)14-4-1-2-5-15(14)18(21)24/h1-2,4-5,7-10H,3,6,11H2,(H,20,22)", "smiles": "Fc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1"}, {"compound_id": 3452297, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N,5-TRIETHYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "CKIDATLRUHCUAK-HQKDKDJQSA-N", "inchi": "InChI=1S/C25H40N2O2/c1-6-26(7-2)23(29)21-10-9-19-18-16-27(8-3)22-15-17(28)11-13-25(22,5)20(18)12-14-24(19,21)4/h15,18-21H,6-14,16H2,1-5H3/t18-,19-,20-,21+,24-,25+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(CC)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3237753, "pref_name": "SODIUM BISULFITE", "inchikey": "DWAQJAXMDSEUJJ-UHFFFAOYSA-M", "inchi": "InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1", "smiles": "[Na+].OS([O-])=O"}, {"compound_id": 2319653, "pref_name": "SELODENOSON", "inchikey": "GWVQGVCXFNYGFP-PFHKOEEOSA-N", "inchi": "InChI=1S/C17H24N6O4/c1-2-18-16(26)13-11(24)12(25)17(27-13)23-8-21-10-14(19-7-20-15(10)23)22-9-5-3-4-6-9/h7-9,11-13,17,24-25H,2-6H2,1H3,(H,18,26)(H,19,20,22)/t11-,12+,13-,17+/m0/s1", "smiles": "CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O"}, {"compound_id": 3444430, "pref_name": "RAC-2-(6-ACETYL-1-METHYL-1H-INDOL-3-YL)-2-(BENZO[D][1,3]DIOXOL-5-YL)-N-(2-METHOXY-4-METHYLPHENYLSULFONYL)ACETAMIDE", "inchikey": "ZXSBLFBQTHAAHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N2O7S/c1-16-5-10-26(25(11-16)35-4)38(33,34)29-28(32)27(19-7-9-23-24(13-19)37-15-36-23)21-14-30(3)22-12-18(17(2)31)6-8-20(21)22/h5-14,27H,15H2,1-4H3,(H,29,32)", "smiles": "COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c2ccc3OCOc3c2)c4cn(C)c5cc(ccc45)C(=O)C"}, {"compound_id": 3244173, "pref_name": "DOPAMINE 3-O-SULFATE", "inchikey": "NZKRYJGNYPYXJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)", "smiles": "c1cc(c(cc1CCN)OS(=O)(=O)O)O"}, {"compound_id": 3253134, "pref_name": "XEMILOFIBAN", "inchikey": "ZHCINJQZDFCSEL-CYBMUJFWSA-N", "inchi": "InChI=1S/C18H22N4O4/c1-3-13(11-17(25)26-4-2)21-15(23)9-10-16(24)22-14-7-5-12(6-8-14)18(19)20/h1,5-8,13H,4,9-11H2,2H3,(H3,19,20)(H,21,23)(H,22,24)/t13-/m1/s1", "smiles": "CCOC(=O)C[C@H](NC(=O)CCC(=O)Nc1ccc(cc1)C(N)=N)C#C"}, {"compound_id": 3454034, "pref_name": "5-(2-CHLOROBENZYL)-3-(1-HYDROXYETHYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "PIZAXQOUIHTKTG-XFFZJAGNSA-N", "inchi": "InChI=1S/C13H12ClNO3/c1-7(16)11-12(17)10(15-13(11)18)6-8-4-2-3-5-9(8)14/h2-5,10,16H,6H2,1H3,(H,15,18)/b11-7-", "smiles": "C\\C(=C/1\\C(=O)NC(Cc2ccccc2Cl)C1=O)\\O"}, {"compound_id": 2126602, "pref_name": "ENZASTAURIN", "inchikey": "AXRCEOKUDYDWLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)", "smiles": "Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21"}, {"compound_id": 3450240, "pref_name": "2-(PERFLUOROPHENYL)BENZO[D]THIAZOLE", "inchikey": "KTQUDSFBBZMUMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4F5NS/c14-8-7(9(15)11(17)12(18)10(8)16)13-19-5-3-1-2-4-6(5)20-13/h1-4H", "smiles": "Fc1c(F)c(F)c(c(F)c1F)c2nc3ccccc3s2"}, {"compound_id": 3435131, "pref_name": "1-((2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PIPERIDINE", "inchikey": "MYQNEOVYDFBBGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29NO4/c1-26-21-11-16-10-17(15-25-8-6-5-7-9-25)19-13-23(28-3)24(29-4)14-20(19)18(16)12-22(21)27-2/h10-14H,5-9,15H2,1-4H3", "smiles": "COc1cc2cc(CN3CCCCC3)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3260693, "pref_name": "2-CHLORO-3-((2-HYDROXYETHYL)AMINO)-1,4-NAPHTHOQUINONE", "inchikey": "MNAMDFQYYYJMKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClNO3/c13-9-10(14-5-6-15)12(17)8-4-2-1-3-7(8)11(9)16/h1-4,14-15H,5-6H2", "smiles": "OCCNC1=C(Cl)C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3234263, "pref_name": "DIHYDROQINGHAOSU", "inchikey": "IZUFEMLWLHVKQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O5/c1-9-6-7-12-10(2)13(17)18-14-16(12)11(9)5-4-8-15(3,19-14)20-21-16/h9-14,17H,4-8H2,1-3H3", "smiles": "CC1CCC2C(C)C(O)OC3C42C1CCCC(C)(O3)OO4"}, {"compound_id": 3456071, "pref_name": "(R)-1-(5,8-DIHYDROXY-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)-4-METHYLPENT-3-ENYL 2-METHYLBUTANOATE", "inchikey": "ODQATBANLZCROD-RGUGMKFQSA-N", "inchi": "InChI=1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3/t12?,17-/m1/s1", "smiles": "CCC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O"}, {"compound_id": 3207276, "pref_name": "1-AMINO-4-(BUTYLAMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2,3-DICARBONITRILE", "inchikey": "AVXVHLZKHDDRRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O2/c1-2-3-8-24-18-14(10-22)13(9-21)17(23)15-16(18)20(26)12-7-5-4-6-11(12)19(15)25/h4-7,24H,2-3,8,23H2,1H3", "smiles": "CCCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(C#N)c1C#N"}, {"compound_id": 3193383, "pref_name": "ETHYL 2-BROMO-3-METHYLBUTYRATE", "inchikey": "WNFUWONOILPKNX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13BrO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4H2,1-3H3", "smiles": "O=C(OCC)C(Br)C(C)C"}, {"compound_id": 3247683, "pref_name": "1-(4-CHLOROPHENYL)-4,4-DIMETHYL-2-(1H-1,2,4-TRIAZOL-1-YL)PENTAN-3-ONE", "inchikey": "ZGWQNJHIJAMLCE-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-9-8-17-18-19)10-11-4-6-12(16)7-5-11/h4-9,13H,10H2,1-3H3/t13-/m0/s1", "smiles": "CC(C)(C)C(=O)[C@H](Cc1ccc(Cl)cc1)n1ccnn1"}, {"compound_id": 2322361, "pref_name": "FADOLMIDINE", "inchikey": "VTZPAJGVRWKMAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O/c16-12-4-3-9-1-2-10(13(9)6-12)5-11-7-14-8-15-11/h3-4,6-8,10,16H,1-2,5H2,(H,14,15)", "smiles": "Oc1ccc2c(c1)C(Cc1c[nH]cn1)CC2"}, {"compound_id": 3197400, "pref_name": "4-METHYL-2-PROPYL-1H-BENZIMIDAZOLE-6-CARBOXYLIC ACID", "inchikey": "XWAJTVCEILFDGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-3-4-10-13-9-6-8(12(15)16)5-7(2)11(9)14-10/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)", "smiles": "CCCc1nc2c(C)cc(cc2[nH]1)C(O)=O"}, {"compound_id": 3443972, "pref_name": "CIS-1-((2S,4R)-2-BENZHYDRYL-1,3-DIOXOLAN-4-YL)-N,N-DIMETHYLMETHANAMINE OXALATE ", "inchikey": "GEWHSSKACYPZQC-ZFNKBKEPSA-N", "inchi": "InChI=1S/C19H23NO2.C2H2O4/c1-20(2)13-17-14-21-19(22-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;3-1(4)2(5)6/h3-12,17-19H,13-14H2,1-2H3;(H,3,4)(H,5,6)/t17-,19+;/m1./s1", "smiles": "CN(C)C[C@@H]1CO[C@@H](O1)C(c2ccccc2)c3ccccc3.OC(=O)C(=O)O"}, {"compound_id": 3240150, "pref_name": "3-(DODECYLTHIO)PROPIONALDEHYDE", "inchikey": "OZHOOMFSHZDMMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30OS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h13H,2-12,14-15H2,1H3", "smiles": "CCCCCCCCCCCCSCCC=O"}, {"compound_id": 3209758, "pref_name": "1,1-DICHLORO-2-OXO-2-P-TOLYLETHYL THIOCYANATE", "inchikey": "YZSQRDNFHWDUJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2NOS/c1-7-2-4-8(5-3-7)9(14)10(11,12)15-6-13/h2-5H,1H3", "smiles": "Cc1ccc(cc1)C(=O)C(Cl)(Cl)SC#N"}, {"compound_id": 3231528, "pref_name": "4-PHENYLBUT-2-YL ACETATE", "inchikey": "IVEWTAOGAGBQGG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3", "smiles": "O=C(OC(C)CCC=1C=CC=CC1)C"}, {"compound_id": 3446585, "pref_name": "N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-METHYL-3-NITROPYRIDIN-2-AMINE", "inchikey": "OACOEUUZRITAJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7ClF3N5O6/c1-5-2-8(21(25)26)12(18-4-5)19-10-7(20(23)24)3-6(13(15,16)17)9(14)11(10)22(27)28/h2-4H,1H3,(H,18,19)", "smiles": "Cc1cnc(Nc2c(cc(c(Cl)c2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])c(c1)[N+](=O)[O-]"}, {"compound_id": 3434016, "pref_name": "(5-(4-CHLOROPHENYL)FURAN-2-YL)METHYL 2,6-DICHLOROBENZOYLCARBAMATE", "inchikey": "YHRPTYQEUYFPBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl3NO4/c20-12-6-4-11(5-7-12)16-9-8-13(27-16)10-26-19(25)23-18(24)17-14(21)2-1-3-15(17)22/h1-9H,10H2,(H,23,24,25)", "smiles": "Clc1ccc(cc1)c2oc(COC(=O)NC(=O)c3c(Cl)cccc3Cl)cc2"}, {"compound_id": 3429351, "pref_name": "2-(4-((4'-CHLORO-4-(DIMETHYLAMINO)BIPHENYL-2-YL)METHOXY)PHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "XUMVNVAISTUOEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H34ClN3O3/c1-38(2)29-15-18-31(23-8-13-27(36)14-9-23)26(20-29)22-42-30-16-10-24(11-17-30)34-37-32-21-25(35(40)41)12-19-33(32)39(34)28-6-4-3-5-7-28/h8-21,28H,3-7,22H2,1-2H3,(H,40,41)", "smiles": "CN(C)c1ccc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3448948, "pref_name": "2-ALLYL-1-BUTOXY-4-PROPOXYBENZENE", "inchikey": "RKTMOBCSZXQCCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-4-7-12-18-16-10-9-15(17-11-6-3)13-14(16)8-5-2/h5,9-10,13H,2,4,6-8,11-12H2,1,3H3", "smiles": "CCCCOc1ccc(OCCC)cc1CC=C"}, {"compound_id": 3256865, "pref_name": "M,ALPHA-DIMETHYLSTYRENE", "inchikey": "XXTQHVKTTBLFRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-8(2)10-6-4-5-9(3)7-10/h4-7H,1H2,2-3H3", "smiles": "CC(=C)c1cc(C)ccc1"}, {"compound_id": 3225448, "pref_name": "6-O-DESMETHYL-MPA (DM-MPA)", "inchikey": "MHSRNZSBNXFMLF-FPYGCLRLSA-N", "inchi": "InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)/b8-3+", "smiles": "C/C(=CCc1c(c(C)c2COC(=O)c2c1O)O)/CCC(=O)O"}, {"compound_id": 3243577, "pref_name": "1-PROPANOL, 3-(DIBUTYLAMINO)-", "inchikey": "DMPODMBXLRMZSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H25NO/c1-3-5-8-12(9-6-4-2)10-7-11-13/h13H,3-11H2,1-2H3", "smiles": "CCCCN(CCCC)CCCO"}, {"compound_id": 3198071, "pref_name": "2-CHLORO-5-(1-CHLORO-1,3-DIHYDRO-3-OXO-1-ISOBENZOFURANYL)BENZENESULPHONYL CHLORIDE", "inchikey": "OGMWYNNFMITDOO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H7Cl3O4S/c15-11-6-5-8(7-12(11)22(17,19)20)14(16)10-4-2-1-3-9(10)13(18)21-14/h1-7H", "smiles": "O=C1OC(Cl)(C2=CC=C(Cl)C(=C2)S(=O)(=O)Cl)C=3C=CC=CC13"}, {"compound_id": 3202232, "pref_name": "5-CHLORO-1-METHYL-2-PHENYL-1H-IMIDAZOLE", "inchikey": "VRRDPPHOZQOYGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClN2/c1-13-9(11)7-12-10(13)8-5-3-2-4-6-8/h2-7H,1H3", "smiles": "Cn1c(Cl)cnc1c1ccccc1"}, {"compound_id": 3433853, "pref_name": "1-(2-(NAPHTHALEN-2-YL)ACETYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "JENGBNSIDGUBBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O2/c1-15(2)23-19-9-5-6-10-20(19)24(22(23)26)21(25)14-16-11-12-17-7-3-4-8-18(17)13-16/h3-13H,1,14H2,2H3", "smiles": "CC(=C)N1C(=O)N(C(=O)Cc2ccc3ccccc3c2)c4ccccc14"}, {"compound_id": 3243664, "pref_name": "3-CHLORO-4-(DIETHYLAMINO)BENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "NVTSOJQNSRPOKR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13ClN3.BF4/c1-3-14(4-2)10-6-5-8(13-12)7-9(10)11;2-1(3,4)5/h5-7H,3-4H2,1-2H3;/q+1;-1", "smiles": "N#[N+]C1=CC=C(C(Cl)=C1)N(CC)CC.F[B-](F)(F)F"}, {"compound_id": 3436152, "pref_name": "3-(4-METHYL-1,3-BENZOTHIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE ", "inchikey": "WSYMJMHNXCUCOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15N3OS/c1-14-8-7-13-18-19(14)24-22(27-18)25-20(15-9-3-2-4-10-15)23-17-12-6-5-11-16(17)21(25)26/h2-13H,1H3", "smiles": "Cc1cccc2sc(nc12)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3452773, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(2-(4-HYDROXYPHENYL)ACETAMIDO)PROPANETHIOATE", "inchikey": "IQELJUMGERCCQE-RBUKOAKNSA-N", "inchi": "InChI=1S/C26H27NO3S/c1-18(16-20-8-12-23(13-9-20)22-6-4-3-5-7-22)31-26(30)19(2)27-25(29)17-21-10-14-24(28)15-11-21/h3-15,18-19,28H,16-17H2,1-2H3,(H,27,29)/t18-,19+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)Cc3ccc(O)cc3"}, {"compound_id": 3260672, "pref_name": "VINPOLINE", "inchikey": "WCFTYXWKCDJUFP-YJNPREOBSA-N", "inchi": "InChI=1S/C23H30N2O3/c1-3-23-10-6-11-24-12-9-17-16-7-4-5-8-18(16)25(20(17)21(23)24)19(13-23)22(27)28-14-15(2)26/h4-5,7-8,15,19,21,26H,3,6,9-14H2,1-2H3/t15?,19-,21-,23+/m1/s1", "smiles": "CC[C@]12CCCN3CCc4c5ccccc5n([C@H](C1)C(=O)OCC(C)O)c4[C@H]23"}, {"compound_id": 3207369, "pref_name": "2-PROPYL-2-HEPTENYL ACETATE", "inchikey": "DOKHOJPVBMMDKY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-4-6-7-9-12(8-5-2)10-14-11(3)13/h9H,4-8,10H2,1-3H3", "smiles": "O=C(OCC(=CCCCC)CCC)C"}, {"compound_id": 2320820, "pref_name": "MEGLUMINE METRIZOATE", "inchikey": "TXKOGNLDVKUFSI-WZTVWXICSA-N", "inchi": "InChI=1S/C12H11I3N2O4.C7H17NO5/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-3H3,(H,16,18)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3452187, "pref_name": "4-{4-[3-(2-BROMO-PHENYL)-ACRYLOYL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "FOKRGANDUZEZLI-SDNWHVSQSA-N", "inchi": "InChI=1S/C24H16BrNO3/c25-20-7-3-1-5-16(20)11-14-22(27)17-9-12-18(13-10-17)26-21-15-24(28)29-23-8-4-2-6-19(21)23/h1-15,26H/b14-11+", "smiles": "Brc1ccccc1\\C=C\\C(=O)c2ccc(NC3=CC(=O)Oc4ccccc34)cc2"}, {"compound_id": 3448647, "pref_name": "3-METHOXY(PHENYL)THIOPHOSPHORYLAMIDO-2-(2',3',4',6'-TETRA-O-ACETYL-BETA-D-GALACTOPYRANOSYL-1'-IMINO)THIAZOLIDINE-4-ONE", "inchikey": "HUWHIYILOYTEMM-HWTNETIOSA-N", "inchi": "InChI=1S/C24H30N3O11PS2/c1-13(28)34-11-18-20(35-14(2)29)21(36-15(3)30)22(37-16(4)31)23(38-18)25-24-27(19(32)12-41-24)26-39(40,33-5)17-9-7-6-8-10-17/h6-10,18,20-23H,11-12H2,1-5H3,(H,26,40)/b25-24-/t18-,20+,21+,22-,23-,39?/m1/s1", "smiles": "COP(=S)(NN1C(=O)CS/C/1=N\\[C@@H]2O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)c3ccccc3"}, {"compound_id": 3245904, "pref_name": "TRIMETHYL(P-METHYLBENZYL)AMMONIUM CHLORIDE", "inchikey": "PMDRJZUQYMFWSP-UHFFFAOYSA-M", "inchi": "InChI=1/C11H18N.ClH/c1-10-5-7-11(8-6-10)9-12(2,3)4;/h5-8H,9H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=C(C=CC1C)C[N+](C)(C)C"}, {"compound_id": 3228939, "pref_name": "2-BROMOBUTYRYL BROMIDE", "inchikey": "HHKDBXNYWNUHPL-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6Br2O/c1-2-3(5)4(6)7/h3H,2H2,1H3", "smiles": "O=C(Br)C(Br)CC"}, {"compound_id": 3460937, "pref_name": "SYP-11277", "inchikey": "YYXSCUSVVALMNW-FOWTUZBSSA-N", "inchi": "InChI=1S/C23H18Cl2F3N3O4/c1-33-12-16(21(32)34-2)15-6-4-3-5-13(15)11-35-20-10-19(23(26,27)28)30-22(31-20)29-18-8-7-14(24)9-17(18)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b16-12+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3ccc(Cl)cc3Cl)n2)C(F)(F)F"}, {"compound_id": 3455971, "pref_name": "3-METHYL-4-(METHYLTHIO)PHENYL ETHYLCARBAMATE", "inchikey": "LHXKRLOWAHDXKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2S/c1-4-12-11(13)14-9-5-6-10(15-3)8(2)7-9/h5-7H,4H2,1-3H3,(H,12,13)", "smiles": "CCNC(=O)Oc1ccc(SC)c(C)c1"}, {"compound_id": 3239540, "pref_name": "1-ETHYLPIPERIDINE-2-METHYLAMINE", "inchikey": "LEKNBLYGRWKNSE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18N2/c1-2-10-6-4-3-5-8(10)7-9/h8H,2-7,9H2,1H3", "smiles": "NCC1N(CC)CCCC1"}, {"compound_id": 3217376, "pref_name": "BENZYL N-(2-BENZYLACRYLOYL)GLYCINATE", "inchikey": "YKINYFHTXSOMQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO3/c1-15(12-16-8-4-2-5-9-16)19(22)20-13-18(21)23-14-17-10-6-3-7-11-17/h2-11H,1,12-14H2,(H,20,22)", "smiles": "C=C(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1"}, {"compound_id": 3437434, "pref_name": "METHYL 2-({2-[4-(2-METHYLPROPYL)PHENYL]PROPANOYL}AMINO)PROPANOATE", "inchikey": "FTIROIWXFBLQRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO3/c1-11(2)10-14-6-8-15(9-7-14)12(3)16(19)18-13(4)17(20)21-5/h6-9,11-13H,10H2,1-5H3,(H,18,19)", "smiles": "COC(=O)C(C)NC(=O)C(C)c1ccc(CC(C)C)cc1"}, {"compound_id": 3215783, "pref_name": "2-HYDROXYPROPYL HEXANOATE", "inchikey": "MBOLLKIPKUVPFQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O3/c1-3-4-5-6-9(11)12-7-8(2)10/h8,10H,3-7H2,1-2H3", "smiles": "O=C(OCC(O)C)CCCCC"}, {"compound_id": 2319527, "pref_name": "ADL-5747", "inchikey": "XROFSGVHHSJMMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O3.ClH/c1-3-26(4-2)23(28)17-9-10-18(21(27)15-17)20-16-24(11-13-25-14-12-24)29-22-8-6-5-7-19(20)22;/h5-10,15-16,25,27H,3-4,11-14H2,1-2H3;1H", "smiles": "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1.Cl"}, {"compound_id": 3214473, "pref_name": "2-ETHYLHEXYL OCTYL PHENYL PHOSPHITE", "inchikey": "ZIXVBDFLJANKCD-UHFFFAOYSA-N", "inchi": "InChI=1/C22H39O3P/c1-4-7-9-10-11-15-19-23-26(25-22-17-13-12-14-18-22)24-20-21(6-3)16-8-5-2/h12-14,17-18,21H,4-11,15-16,19-20H2,1-3H3", "smiles": "O(C=1C=CC=CC1)P(OCCCCCCCC)OCC(CC)CCCC"}, {"compound_id": 3198817, "pref_name": "HEPTADECYLAMINE", "inchikey": "KAJZYANLDWUIES-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCN"}, {"compound_id": 3431639, "pref_name": "3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-1-((4-(4-FLUOROPHENYL)PIPERAZIN-1-YL)METHYL)INDOLIN-2-ONE", "inchikey": "FLYPQZBUDJSMFZ-ZDNCSJAVSA-N", "inchi": "InChI=1S/C33H33ClFN7O4/c1-44-27-15-20(16-28(45-2)30(27)46-3)14-21-18-37-33(39-31(21)36)38-29-25-17-22(34)4-9-26(25)42(32(29)43)19-40-10-12-41(13-11-40)24-7-5-23(35)6-8-24/h4-9,15-18H,10-14,19H2,1-3H3,(H2,36,37,39)/b38-29-", "smiles": "COc1cc(Cc2cnc(\\N=C\\3/C(=O)N(CN4CCN(CC4)c5ccc(F)cc5)c6ccc(Cl)cc36)nc2N)cc(OC)c1OC"}, {"compound_id": 2124984, "pref_name": "PINACIDIL", "inchikey": "AFJCNBBHEVLGCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2", "smiles": "CC(N/C(=N\\C#N)Nc1ccncc1)C(C)(C)C.O"}, {"compound_id": 2321561, "pref_name": "DOTINURAD", "inchikey": "VOFLAIHEELWYGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2NO4S/c15-9-5-8(6-10(16)13(9)18)14(19)17-7-22(20,21)12-4-2-1-3-11(12)17/h1-6,18H,7H2", "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21"}, {"compound_id": 3456975, "pref_name": "4-(DIFLUOROMETHYL)-1-(2-FLUORO-4-ISOPROPOXYPHENYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "QGEJBURITXQAHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14F3N3O2/c1-7(2)21-9-4-5-11(10(14)6-9)19-13(20)18(12(15)16)8(3)17-19/h4-7,12H,1-3H3", "smiles": "CC(C)Oc1ccc(N2N=C(C)N(C(F)F)C2=O)c(F)c1"}, {"compound_id": 3224968, "pref_name": "3,4,5-TRICHLOROPYRIDAZINE", "inchikey": "GBAOOJAWDCNOGO-UHFFFAOYSA-N", "inchi": "InChI=1/C4HCl3N2/c5-2-1-8-9-4(7)3(2)6/h1H", "smiles": "ClC1=NN=CC(Cl)=C1Cl"}, {"compound_id": 3455683, "pref_name": "3-AMINO-2-(BENZYLOXYIMINO)-N-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)-3-(HYDROXYIMINO)PROPANAMIDE", "inchikey": "QYXFFJMOTWUNKV-UDWIEESQSA-N", "inchi": "InChI=1S/C15H19N5O4/c1-15(2)8-11(19-24-15)17-14(21)12(13(16)18-22)20-23-9-10-6-4-3-5-7-10/h3-7,22H,8-9H2,1-2H3,(H2,16,18)(H,17,19,21)/b20-12+", "smiles": "CC1(C)CC(=NO1)NC(=O)\\C(=N\\OCc2ccccc2)\\C(=N\\O)\\N"}, {"compound_id": 3245809, "pref_name": "3-(1,2-BENZISOTHIAZOL-3-YLOXY)PROPYLAMINE", "inchikey": "KZXQYJVAEAGIEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2OS/c11-6-3-7-13-10-8-4-1-2-5-9(8)14-12-10/h1-2,4-5H,3,6-7,11H2", "smiles": "NCCCOc1nsc2ccccc12"}, {"compound_id": 3256320, "pref_name": "2-[3-(MERCAPTOMETHYL)PHENOXY]PROPIONIC ACID", "inchikey": "RKQNEZAUXLNGJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O3S/c1-7(10(11)12)13-9-4-2-3-8(5-9)6-14/h2-5,7,14H,6H2,1H3,(H,11,12)", "smiles": "O=C(O)C(OC1=CC=CC(=C1)CS)C"}, {"compound_id": 3426558, "pref_name": "[2-(2-ETHYL-5-METHOXY-1H-INDOL-3-YL)-ETHYL]-DIMETHYL-AMINE (C4H4O4) ", "inchikey": "ZEYRDXUWJDGTLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O/c1-5-14-12(8-9-17(2)3)13-10-11(18-4)6-7-15(13)16-14/h6-7,10,16H,5,8-9H2,1-4H3", "smiles": "CCc1[nH]c2ccc(OC)cc2c1CCN(C)C"}, {"compound_id": 3238501, "pref_name": "4,4'-DIHYDRAZINOSTILBENE-2,2'-DISULPHONIC ACID", "inchikey": "UFBOIWPLCDSNEG-OWOJBTEDSA-N", "inchi": "InChI=1/C14H16N4O6S2/c15-17-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(18-16)8-14(10)26(22,23)24/h1-8,17-18H,15-16H2,(H,19,20,21)(H,22,23,24)", "smiles": "O=S(=O)(O)C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)O)NN)NN"}, {"compound_id": 3240326, "pref_name": "2-ETHYLACETANILIDE", "inchikey": "ZXOVAGUQXNXKHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)", "smiles": "CCc1ccccc1N=C(C)O"}, {"compound_id": 2124213, "pref_name": "HYDROCORTISONE SODIUM PHOSPHATE", "inchikey": "RYJIRNNXCHOUTQ-OJJGEMKLSA-L", "inchi": "InChI=1S/C21H31O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]"}, {"compound_id": 3243058, "pref_name": "8,8-DIETHOXY-2,6-DIMETHYLOCT-2-ENE", "inchikey": "HYNXWFKVWMABRM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,13-14H,6-8,10-11H2,1-5H3", "smiles": "O(CC)C(OCC)CC(C)CCC=C(C)C"}, {"compound_id": 3437055, "pref_name": "7H-7-METHOXY-6-PHENYL-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "HHLLBQFJGZPQJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N4OS/c1-16-10-9(8-5-3-2-4-6-8)14-15-7-12-13-11(15)17-10/h2-7,10H,1H3", "smiles": "COC1Sc2nncn2N=C1c3ccccc3"}, {"compound_id": 3451525, "pref_name": "(E)-1-(6'-HYDROXY-1',3'-DIMETHYL-1',2',3',4'-TETRAHYDRO-2',4'-DIOXOPYRIMIDIN-5'-YL)-3-[-P-{(1''-(M-TOLYLPHENYL)-1H-1'',2'',3''-TRIAZOL-4''-YL)METHOXY}PHENYL]-PROP-2-ENE-1-ONE", "inchikey": "DRGJNQYWRAZZHC-FMIVXFBMSA-N", "inchi": "InChI=1S/C25H23N5O5/c1-16-5-4-6-19(13-16)30-14-18(26-27-30)15-35-20-10-7-17(8-11-20)9-12-21(31)22-23(32)28(2)25(34)29(3)24(22)33/h4-14,32H,15H2,1-3H3/b12-9+", "smiles": "CN1C(=C(C(=O)\\C=C\\c2ccc(OCc3cn(nn3)c4cccc(C)c4)cc2)C(=O)N(C)C1=O)O"}, {"compound_id": 3204805, "pref_name": "1,4-BENZENEDIACETONITRILE", "inchikey": "FUQCKESKNZBNOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2", "smiles": "N#CCc1ccc(CC#N)cc1"}, {"compound_id": 3218210, "pref_name": "10-(1-AZABICYCLO[2.2.2]OCTAN-4-YLMETHYL)PHENOTHIAZIN-3-OL", "inchikey": "MEVRIBHZYLUYGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2OS/c23-15-5-6-17-19(13-15)24-18-4-2-1-3-16(18)22(17)14-20-7-10-21(11-8-20)12-9-20/h1-6,13,23H,7-12,14H2", "smiles": "c1ccc2c(c1)N(CC13CCN(CC1)CC3)c1ccc(cc1S2)O"}, {"compound_id": 3450041, "pref_name": "(2R,3R,4S,5S,6R)-6-(AMINOMETHYL)TETRAHYDRO-2H-PYRAN-2,3,4,5-TETRAOL", "inchikey": "FXVPOMKTIZKCTJ-VFUOTHLCSA-N", "inchi": "InChI=1S/C6H13NO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1", "smiles": "NC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3235723, "pref_name": "AMMONIUM 7-[[2-HYDROXY-5-[(4-HYDROXYPHENYL)SULPHONYL]PHENYL]METHYL](1-METHYLPROPYL)NAPHTHALENE-2-SULPHONATE", "inchikey": "NMYFGCSSOCVHPU-UHFFFAOYSA-N", "inchi": "InChI=1/C27H26O7S2.H3N/c1-3-17(2)27-24-15-18(4-5-19(24)6-13-26(27)36(32,33)34)14-20-16-23(11-12-25(20)29)35(30,31)22-9-7-21(28)8-10-22;/h4-13,15-17,28-29H,3,14H2,1-2H3,(H,32,33,34);1H3", "smiles": "O=S(=O)([O-])C=1C=CC2=CC=C(C=C2C1C(C)CC)CC3=CC(=CC=C3O)S(=O)(=O)C4=CC=C(O)C=C4.[NH4+]"}, {"compound_id": 3196396, "pref_name": "TIFORMIN HYDROCHLORIDE", "inchikey": "QHQKFKHTHUDEQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)", "smiles": "Cl.NC(=N)NCCCC(=O)N"}, {"compound_id": 3258394, "pref_name": "2,5,8,11,14,17-HEXAOXANONADECAN-19-OL", "inchikey": "FHHGCKHKTAJLOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O7/c1-15-4-5-17-8-9-19-12-13-20-11-10-18-7-6-16-3-2-14/h14H,2-13H2,1H3", "smiles": "COCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3197092, "pref_name": "[1R(1A,4A\u00df,4BA,10AA)]-1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-7-ISOPROPYL-1,4A-DIMETHYLPHENANTHREN-1-CARBONYL CHLORIDE", "inchikey": "DUUZGQPIIHHAPA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H29ClO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3", "smiles": "O=C(Cl)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12"}, {"compound_id": 3233017, "pref_name": "ETHYLINDANOL", "inchikey": "ORIMZVQZPYTJKI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O/c1-2-11(12)8-7-9-5-3-4-6-10(9)11/h3-6,12H,2,7-8H2,1H3", "smiles": "OC1(C=2C=CC=CC2CC1)CC"}, {"compound_id": 3428691, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-10-HYDROXY-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "CYMFNHWKZNGFDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O3/c1-21(2)8-9-22-19(24)15-5-3-4-13-10-12-6-7-14(23)11-16(12)18(17(13)15)20(22)25/h3-7,10-11,23H,8-9H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4ccc(O)cc4c(C1=O)c23"}, {"compound_id": 3233415, "pref_name": "[D-ASP3,SER7]MC-RR", "inchikey": "WSHYAOXMZXNUAQ-MPCPOGOHSA-N", "inchi": "InChI=1S/C47H73N13O13/c1-25(21-26(2)36(73-5)22-29-11-7-6-8-12-29)15-16-30-27(3)39(64)59-33(44(69)70)17-18-37(62)56-35(24-61)43(68)54-28(4)40(65)58-32(14-10-20-53-47(50)51)42(67)60-34(45(71)72)23-38(63)55-31(41(66)57-30)13-9-19-52-46(48)49/h6-8,11-12,15-16,21,26-28,30-36,61H,9-10,13-14,17-20,22-24H2,1-5H3,(H,54,68)(H,55,63)(H,56,62)(H,57,66)(H,58,65)(H,59,64)(H,60,67)(H,69,70)(H,71,72)(H4,48,49,52)(H4,50,51,53)/b16-15+,25-21+/t26-,27-,28+,30-,31-,32-,33+,34+,35-,36-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3228817, "pref_name": "5-METHYL-2-PYRIDONE", "inchikey": "SOHMZGMHXUQHGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)", "smiles": "Cc1c[nH]c(=O)cc1"}, {"compound_id": 3262418, "pref_name": "FURFURYL 3-MERCAPTO-2-METHYLPROPIONATE", "inchikey": "FOOVFONKSXVRGG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O3S/c1-7(6-13)9(10)12-5-8-3-2-4-11-8/h2-4,7,13H,5-6H2,1H3", "smiles": "O=C(OCC=1OC=CC1)C(C)CS"}, {"compound_id": 3207178, "pref_name": "A,&LT", "inchikey": "LHABIGFBCKFBML-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O/c1-10-5-7-12(8-6-10)13(3,4)9-11(2)14/h10-12,14H,5-9H2,1-4H3", "smiles": "OC(C)CC(C)(C)C1CCC(C)CC1"}, {"compound_id": 3224843, "pref_name": "ASEBOTOXIN VII", "inchikey": "NMZGPDMHNSZZOT-CQXHERNHSA-N", "inchi": "InChI=1S/C25H38O10/c1-7-13(27)34-17-12-8-9-24(31)22(6,30)15-14-18(35-14)20(3,4)25(15,32)16(28)19(33-11(2)26)23(17,24)10-21(12,5)29/h12,14-19,28-32H,7-10H2,1-6H3/t12-,14+,15+,16-,17-,18+,19-,21-,22+,23-,24-,25+/m1/s1", "smiles": "CCC(=O)O[C@@H]1[C@H]2CC[C@@]3([C@@]1(C[C@@]2(C)O)[C@@H]([C@H]([C@]4([C@H]([C@]3(C)O)[C@H]5[C@@H](C4(C)C)O5)O)O)OC(=O)C)O"}, {"compound_id": 3460343, "pref_name": "2-(2-OXOPROPYLTHIO)-5-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "PEMQYSABMYZEDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O3S2/c1-9(21)8-24-17-19-15-12(10(2)13(25-15)14(18)22)16(23)20(17)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,18,22)", "smiles": "CC(=O)CSC1=Nc2sc(C(=O)N)c(C)c2C(=O)N1c3ccccc3"}, {"compound_id": 3209707, "pref_name": "CLORAMFENICOL PANTOTENATE", "inchikey": "WIIZWVCIJKGZOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)", "smiles": "[Ca++].CC(C)(CO)C(O)C(=O)NCCC([O-])=O.OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+]([O-])=O;OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3208209, "pref_name": "3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1-(4-(VINYLSULPHONYL)PHENYL)-1H-PYRAZOLE", "inchikey": "VROWPEGBLSFFIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN2O2S/c1-2-23(21,22)16-9-7-15(8-10-16)20-12-11-17(19-20)13-3-5-14(18)6-4-13/h2-10H,1,11-12H2", "smiles": "Clc1ccc(cc1)C1=NN(CC1)c1ccc(cc1)S(=O)(=O)C=C"}, {"compound_id": 3211717, "pref_name": "NAFRONYL", "inchikey": "KBAFPSLPKGSANY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3", "smiles": "CCN(CC)CCOC(=O)C(CC1CCCO1)Cc1cccc2ccccc12"}, {"compound_id": 3197459, "pref_name": "AZOXYMETHANE", "inchikey": "DGAKHGXRMXWHBX-ARJAWSKDSA-N", "inchi": "InChI=1S/C2H7N2O/c1-3-4(2)5/h1-2H3,(H,3,5)", "smiles": "N(C)(O)=NC"}, {"compound_id": 3220902, "pref_name": "C.I. ACID RED 18, TRISODIUM SALT", "inchikey": "SWGJCIMEBVHMTA-UHFFFAOYSA-K", "inchi": "InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].Oc1ccc2cc(cc(c2c1N=Nc1ccc(c2ccccc12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O"}, {"compound_id": 2126707, "pref_name": "FESOTERODINE", "inchikey": "DCCSDBARQIPTGU-HSZRJFAPSA-N", "inchi": "InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1", "smiles": "CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1"}, {"compound_id": 3260441, "pref_name": "2-ACETAMIDO-5-CHLOROBENZOIC ACID METHYL ESTER", "inchikey": "TVAAIYFBEWHVCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNO3/c1-6(13)12-9-4-3-7(11)5-8(9)10(14)15-2/h3-5H,1-2H3,(H,12,13)", "smiles": "COC(=O)c1cc(Cl)ccc1NC(C)=O"}, {"compound_id": 3428964, "pref_name": "2,5-BIS-AZIRIDIN-1-YL-3-BROMO-6-METHYL-[1,4]BENZOQUINONE ", "inchikey": "FXFCIIQZVVUKLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11BrN2O2/c1-6-8(13-2-3-13)11(16)7(12)9(10(6)15)14-4-5-14/h2-5H2,1H3", "smiles": "CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)Br"}, {"compound_id": 3227932, "pref_name": "1,2-DIMETHYLPROPYLAMINE", "inchikey": "JOZZAIIGWFLONA-UHFFFAOYNA-N", "inchi": "InChI=1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3/t5-/m0/s1", "smiles": "CC(C)C(C)N"}, {"compound_id": 3431268, "pref_name": "3-BROMO-2',4',6'-TRIHYDROXYCHALCONE ", "inchikey": "HDWZMQFKIZQKSI-SNAWJCMRSA-N", "inchi": "InChI=1S/C15H11BrO4/c16-10-3-1-2-9(6-10)4-5-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,17,19-20H/b5-4+", "smiles": "Oc1cc(O)c(C(=O)\\C=C\\c2cccc(Br)c2)c(O)c1"}, {"compound_id": 3210284, "pref_name": "3-((4-CHLORO-2-NITROPHENYL)AMINO)PROPAN-1-OL", "inchikey": "JHJLKWHUMFLDJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O3/c10-7-2-3-8(11-4-1-5-13)9(6-7)12(14)15/h2-3,6,11,13H,1,4-5H2", "smiles": "OCCCNc1c(cc(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 3451897, "pref_name": "DODECYLOXYMETHYL-3-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "LPCJWWJFBMDDBG-QTNJPTFUSA-N", "inchi": "InChI=1S/C19H32N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-15-23-18-21-14-12-13-19(17-21)16-20-22;/h12-14,16-17H,2-11,15,18H2,1H3;1H/b20-16+;", "smiles": "[Cl-].CCCCCCCCCCCCOC[n+]1cccc(\\C=N\\O)c1"}, {"compound_id": 2320650, "pref_name": "THONZONIUM BROMIDE", "inchikey": "WBWDWFZTSDZAIG-UHFFFAOYSA-M", "inchi": "InChI=1S/C32H55N4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30;/h19-25H,5-18,26-29H2,1-4H3;1H/q+1;/p-1", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1.[Br-]"}, {"compound_id": 3450315, "pref_name": "N-(2-ISOPROPYLTHIOPHEN-3-YL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "BLVAZCXATBGKAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14F3N3OS/c1-7(2)10-9(4-5-21-10)17-12(20)8-6-19(3)18-11(8)13(14,15)16/h4-7H,1-3H3,(H,17,20)", "smiles": "CC(C)c1sccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3261460, "pref_name": "4,7,10,13,16-PENTAAZANONADECANEDINITRILE", "inchikey": "QYNDCVPRVZOXJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29N7/c15-3-1-5-17-7-9-19-11-13-21-14-12-20-10-8-18-6-2-4-16/h17-21H,1-2,5-14H2", "smiles": "N#CCCNCCNCCNCCNCCNCCC#N"}, {"compound_id": 3244488, "pref_name": "CUCURBITACIN L", "inchikey": "PIGAXYFCLPQWOD-ILFSFOJUSA-N", "inchi": "InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,13,17,19-20,23,31-32,36-37H,10-12,14-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1", "smiles": "CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C"}, {"compound_id": 3443967, "pref_name": "N-(5-(ETHYLSULFONYL)-1,3,4-THIADIAZOL-2-YL)-2-PHENYLQUINOLINE-4-CARBOXAMIDE", "inchikey": "AQKDEQOGDLMTEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O3S2/c1-2-29(26,27)20-24-23-19(28-20)22-18(25)15-12-17(13-8-4-3-5-9-13)21-16-11-7-6-10-14(15)16/h3-12H,2H2,1H3,(H,22,23,25)", "smiles": "CCS(=O)(=O)c1nnc(NC(=O)c2cc(nc3ccccc23)c4ccccc4)s1"}, {"compound_id": 3250166, "pref_name": "SODIUM 2,3-EPOXYPROPANE-1-SULPHONATE", "inchikey": "RPCLCTYQNQJEHS-UHFFFAOYSA-M", "inchi": "InChI=1/C3H6O4S.Na/c4-8(5,6)2-3-1-7-3;/h3H,1-2H2,(H,4,5,6);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CC1OC1"}, {"compound_id": 3247415, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 22 EO", "inchikey": "KKXQFFBLULGGAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C61H124O23/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-63-20-22-65-24-26-67-28-30-69-32-34-71-36-38-73-40-42-75-44-46-77-48-50-79-52-54-81-56-58-83-60-61-84-59-57-82-55-53-80-51-49-78-47-45-76-43-41-74-39-37-72-35-33-70-31-29-68-27-25-66-23-21-64-19-17-62/h62H,2-61H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3454904, "pref_name": "3-ISOPROPYL-4-PROPYL-2,6,7-TRIOXA-1-PHOSPHA-BICYCLO[2.2.2]OCTANE1-SUL FIDE", "inchikey": "FEBFWGINALSJQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19O3PS/c1-4-5-10-6-11-14(15,12-7-10)13-9(10)8(2)3/h8-9H,4-7H2,1-3H3", "smiles": "CCCC12COP(=S)(OC1)OC2C(C)C"}, {"compound_id": 3433219, "pref_name": "O,O-DIMETHYL ALPHA-(4-TRIFLUOROMETHYLPHENOXYACETOXY)-3-NITROBENZYLPHOSPHONATE", "inchikey": "BUMBBJWJVGHDOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17F3NO8P/c1-27-31(26,28-2)17(12-4-3-5-14(10-12)22(24)25)30-16(23)11-29-15-8-6-13(7-9-15)18(19,20)21/h3-10,17H,11H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(cc1)C(F)(F)F)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3457320, "pref_name": "2-FLUOROMETHYL-6-METHYL-5-PHENYLTHIENO [2,3-D]PYRIMIDIN-4(3H)-ONE", "inchikey": "MVPWRYHSWYCQQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11FN2OS/c1-8-11(9-5-3-2-4-6-9)12-13(18)16-10(7-15)17-14(12)19-8/h2-6H,7H2,1H3,(H,16,17,18)", "smiles": "Cc1sc2N=C(CF)NC(=O)c2c1c3ccccc3"}, {"compound_id": 3434962, "pref_name": "N-((2-(BENZYLCARBAMOYL)-4-BROMO-6-METHYLPHENYL)CARBAMOTHIOYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "JGYAWIRUCZIYJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19BrClF3N6O2S/c1-14-10-16(27)11-17(23(38)33-13-15-6-3-2-4-7-15)21(14)34-25(40)35-24(39)19-12-20(26(29,30)31)36-37(19)22-18(28)8-5-9-32-22/h2-12H,13H2,1H3,(H,33,38)(H2,34,35,39,40)", "smiles": "Cc1cc(Br)cc(C(=O)NCc2ccccc2)c1NC(=S)NC(=O)c3cc(nn3c4ncccc4Cl)C(F)(F)F"}, {"compound_id": 3441126, "pref_name": "CAFENSTROLE", "inchikey": "HFEJHAAIJZXXRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)c2c(C)cc(C)cc2C"}, {"compound_id": 3459667, "pref_name": "(E)-3-(5-(2-FLUOROBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "ZKSBUMBMEPYTCS-KEBDBYFISA-N", "inchi": "InChI=1S/C18H10FN3O3/c19-14-7-3-1-6-12(14)10-20-18-22-21-16(25-18)13-9-11-5-2-4-8-15(11)24-17(13)23/h1-10H/b20-10+", "smiles": "Fc1ccccc1\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 2320872, "pref_name": "CITICOLINE SODIUM", "inchikey": "YWAFNFGRBBBSPD-OCMLZEEQSA-M", "inchi": "InChI=1S/C14H26N4O11P2.Na/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21;/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25);/q;+1/p-1/t9-,11-,12-,13-;/m1./s1", "smiles": "C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.[Na+]"}, {"compound_id": 3213034, "pref_name": "ALPHA-LIPOIC ACID", "inchikey": "AGBQKNBQESQNJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)", "smiles": "OC(=O)CCCCC1CCSS1"}, {"compound_id": 3255018, "pref_name": "3-METHOXYBUTYL ISOBUTYRATE", "inchikey": "IBGVCUQZCCGGCH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O3/c1-7(2)9(10)12-6-5-8(3)11-4/h7-8H,5-6H2,1-4H3", "smiles": "O=C(OCCC(OC)C)C(C)C"}, {"compound_id": 3204061, "pref_name": "(4-NITROPHENYL)METHYL [2S-(2A,4\u00df,5A,6\u00df)]-3,3-DIMETHYL-7-OXO-6-(PHENOXYACETAMIDO)-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE 4-OXIDE", "inchikey": "SAJMIKURKVDSPW-MZOKJTKOSA-N", "inchi": "InChI=1S/C23H23N3O8S/c1-22(2)23(21(29)33-3,14-9-11-15(12-10-14)26(30)31)25-19(28)18(20(25)35(22)32)24-17(27)13-34-16-7-5-4-6-8-16/h4-12,18,20H,13H2,1-3H3,(H,24,27)/t18-,20-,23+,35?/m1/s1", "smiles": "COC(=O)[C@@]1(N2[C@@H]([C@H](NC(=O)COc3ccccc3)C2=O)[S](=O)C1(C)C)c4ccc(cc4)[N+]([O-])=O"}, {"compound_id": 3441447, "pref_name": "CIS-2-(4-{2-[(ETHOXYCARBONYL)AMINO]ETHOXY}BENZYL)CYCLOHEXYL(3A,5B,7A,12A)-7,12-BIS(FORMYLOXY)-3-HYDROXYCHOLAN-24-OATE", "inchikey": "LAIPHTMFFQGHCC-BYHFXADZSA-N", "inchi": "InChI=1S/C44H65NO10/c1-5-51-42(50)45-20-21-52-33-13-11-29(12-14-33)22-30-8-6-7-9-37(30)55-40(49)17-10-28(2)34-15-16-35-41-36(25-39(54-27-47)44(34,35)4)43(3)19-18-32(48)23-31(43)24-38(41)53-26-46/h11-14,26-28,30-32,34-39,41,48H,5-10,15-25H2,1-4H3,(H,45,50)/t28-,30+,31+,32-,34-,35+,36+,37+,38-,39+,41+,43+,44-/m1/s1", "smiles": "CCOC(=O)NCCOc1ccc(C[C@@H]2CCCC[C@@H]2OC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@@H](C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](OC=O)[C@]34C)OC=O)cc1"}, {"compound_id": 3241328, "pref_name": "DIHYDRO-4-IODO-5-METHYLFURAN-2(3H)-ONE", "inchikey": "FTDKROIGAJDVCT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7IO2/c1-3-4(6)2-5(7)8-3/h3-4H,2H2,1H3", "smiles": "O=C1OC(C)C(I)C1"}, {"compound_id": 3223199, "pref_name": "BENZOIC ACID, 2-(DECYLIDENEAMINO)-, METHYL ESTER", "inchikey": "IKRROOGGEXPVSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO2/c1-3-4-5-6-7-8-9-12-15-19-17-14-11-10-13-16(17)18(20)21-2/h10-11,13-15H,3-9,12H2,1-2H3", "smiles": "CCCCCCCCCC=Nc1ccccc1C(=O)OC"}, {"compound_id": 3225342, "pref_name": "(3S,3AS,6S,9R,9BS)-3,3A,4,5,6,8,9,9B-OCTAHYDRO-6,9-DIHYDROXY-3,6,9-TRIMETHYLAZULENO[4,5-B]FURAN-2,7-DIONE (ARTABSINOLIDE A)", "inchikey": "ZSOYDVICJGNUTP-CMFXOGKPSA-N", "inchi": "InChI=1S/C15H20O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-8,12,18-19H,4-6H2,1-3H3/t7-,8-,12-,14-,15+/m0/s1", "smiles": "C[C@H]1[C@@H]2CC[C@](C3=C([C@H]2OC1=O)[C@](CC3=O)(C)O)(C)O"}, {"compound_id": 3226710, "pref_name": "1-IODO-6-(HEPTAFLUOROISOPROPOXY)PERFLUOROHEXANE", "inchikey": "LFJNSTDXWXWXRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F19IO/c10-1(11,3(14,15)8(25,26)29)2(12,13)4(16,17)9(27,28)30-5(18,6(19,20)21)7(22,23)24", "smiles": "FC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I)C(F)(F)F"}, {"compound_id": 3219269, "pref_name": "2-[ETHYL[3-METHYL-4-[(5-NITRO-2,1-BENZISOTHIAZOL-3-YL)AZO]PHENYL]AMINO]ETHANOL", "inchikey": "CEYYUMLIVMNONK-UHFFFAOYSA-N", "inchi": "InChI=1/C18H19N5O3S/c1-3-22(8-9-24)13-4-6-16(12(2)10-13)19-20-18-15-11-14(23(25)26)5-7-17(15)21-27-18/h4-7,10-11,24H,3,8-9H2,1-2H3", "smiles": "O=[N+]([O-])C=1C=CC2=NSC(N=NC3=CC=C(C=C3C)N(CC)CCO)=C2C1"}, {"compound_id": 2123205, "pref_name": "BIPERIDEN HYDROCHLORIDE", "inchikey": "RDNLAULGBSQZMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H", "smiles": "Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2"}, {"compound_id": 3239146, "pref_name": "2,5-PYRROLIDINEDIONE, 1-(2-CHLOROETHYL)-", "inchikey": "QJZNIHHRDQKAFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClNO2/c7-3-4-8-5(9)1-2-6(8)10/h1-4H2", "smiles": "ClCCN1C(=O)CCC1=O"}, {"compound_id": 3208008, "pref_name": "2-AMINO-4,6-DINITROBENZOES\u00c3\u00a4URE", "inchikey": "OBJZCQXAXGNLGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O6/c8-4-1-3(9(13)14)2-5(10(15)16)6(4)7(11)12/h1-2H,8H2,(H,11,12)", "smiles": "Nc1cc(cc(c1C(O)=O)[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3456059, "pref_name": "(E)-2-(5-CYCLOHEXYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "VPNJPXJEMWZQMF-MHWRWJLKSA-N", "inchi": "InChI=1S/C13H18N4O3/c1-19-16-10(8-14)13(18)15-12-7-11(20-17-12)9-5-3-2-4-6-9/h9,11H,2-7H2,1H3,(H,15,17,18)/b16-10+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(C1)C2CCCCC2"}, {"compound_id": 3236336, "pref_name": "ACEQUINOLINE", "inchikey": "JKZQRPQTPLGSDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO2/c1-8-12-6-5-11(17-4)7-13(12)15-9(2)14(8)10(3)16/h5-7H,1-4H3", "smiles": "COc1ccc2c(C)c(C(C)=O)c(C)nc2c1"}, {"compound_id": 3201580, "pref_name": "TRIS(2-CARBOXYETHYL)PHOSPHINE (TCEP)", "inchikey": "PZBFGYYEXUXCOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)", "smiles": "OC(=O)CCP(CCC(O)=O)CCC(O)=O"}, {"compound_id": 3235431, "pref_name": "(4-METHYL-2-NITROPHENYL)UREA", "inchikey": "SIJVYJRLCZOLCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O3/c1-5-2-3-6(10-8(9)12)7(4-5)11(13)14/h2-4H,1H3,(H3,9,10,12)", "smiles": "Cc1cc(c(NC(=O)N)cc1)[N+](=O)[O-]"}, {"compound_id": 3260677, "pref_name": "PHENOL, 4-HEXYL-", "inchikey": "SZWBRVPZWJYIHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3", "smiles": "CCCCCCc1ccc(O)cc1"}, {"compound_id": 3456802, "pref_name": "2-METHOXY-5-(3-TRIFLUOROMETHYL-PHENYL)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "KGFBLOVVVXIVGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11F3NO2PS/c1-15-17(18)14-6-9(16-17)7-3-2-4-8(5-7)10(11,12)13/h2-5,9H,6H2,1H3,(H,14,18)", "smiles": "COP1(=S)NCC(O1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3450104, "pref_name": "CATUNAROSIDE", "inchikey": "WDXHUBXAQHLOJE-WFWWCDJVSA-N", "inchi": "InChI=1S/C53H86O23/c1-48(2)14-16-53(47(68)76-45-39(66)36(63)33(60)25(19-55)71-45)17-15-51(6)22(30(53)42(48)67)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)73-46-41(75-43-37(64)31(58)23(57)21-69-43)40(34(61)26(20-56)72-46)74-44-38(65)35(62)32(59)24(18-54)70-44/h8,23-46,54-67H,9-21H2,1-7H3/t23-,24-,25-,26-,27+,28-,29+,30-,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,43+,44+,45+,46+,50+,51-,52-,53+/m1/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O"}, {"compound_id": 3256764, "pref_name": "DIISOPENTYL OXALATE", "inchikey": "HCUOPEBHVAVNIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-9(2)5-7-15-11(13)12(14)16-8-6-10(3)4/h9-10H,5-8H2,1-4H3", "smiles": "CC(C)CCOC(=O)C(=O)OCCC(C)C"}, {"compound_id": 3443821, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(3-METHYLPHENYL)AMIDE", "inchikey": "HYUQDGIQFUOWNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClN3O3/c1-13-4-2-5-14(10-13)25-22(29)17-12-26(8-9-27)20-15-6-3-7-24-19(15)18(23)11-16(20)21(17)28/h2-7,10-12,27H,8-9H2,1H3,(H,25,29)", "smiles": "Cc1cccc(NC(=O)C2=CN(CCO)c3c(cc(Cl)c4ncccc34)C2=O)c1"}, {"compound_id": 3210155, "pref_name": "DIHYDROCAPSIATE", "inchikey": "RBCYRZPENADQGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3", "smiles": "CC(C)CCCCCCC(=O)OCc1ccc(c(c1)OC)O"}, {"compound_id": 3246830, "pref_name": "3-HYDROXY-2,2-DIMETHYL-1-(1-METHYLETHYL)PROPYL ISOBUTYRATE", "inchikey": "OMIPYZUJVKWOLI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O3/c1-8(2)10(12(5,6)7-13)15-11(14)9(3)4/h8-10,13H,7H2,1-6H3", "smiles": "O=C(OC(C(C)C)C(C)(C)CO)C(C)C"}, {"compound_id": 3234462, "pref_name": "MANGANESE LACTATE", "inchikey": "VFJWZSPCRWYSJD-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6O3.Mn/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+2", "smiles": "[Mn].OC(=O)C(C)O"}, {"compound_id": 3202473, "pref_name": "1H-TETRAZOLE", "inchikey": "KJUGUADJHNHALS-UHFFFAOYSA-N", "inchi": "InChI=1/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)", "smiles": "N=1N=CNN1"}, {"compound_id": 3437375, "pref_name": "2-(3-BENZYLIDENE-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "KWWWQMJKTMDLJT-XNTDXEJSSA-N", "inchi": "InChI=1S/C19H17NO3/c1-13-6-5-9-16-18(13)20(12-17(21)22)11-15(19(16)23)10-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,21,22)/b15-10+", "smiles": "Cc1cccc2C(=O)\\C(=C\\c3ccccc3)\\CN(CC(=O)O)c12"}, {"compound_id": 3431162, "pref_name": "(N,N',N,N')-N,N'-(3,3'-(1,4-PHENYLENEBIS(METHYLENE))BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "YECLWZGOXPAQBL-WVMMTVHUSA-N", "inchi": "InChI=1S/C26H26Cl2N10O4/c27-23-7-5-21(13-29-23)17-35-11-9-33(25(35)31-37(39)40)15-19-1-2-20(4-3-19)16-34-10-12-36(26(34)32-38(41)42)18-22-6-8-24(28)30-14-22/h1-8,13-14H,9-12,15-18H2/b31-25-,32-26-", "smiles": "[O-][N+](=O)\\N=C/1\\N(Cc2ccc(CN3CCN(Cc4ccc(Cl)nc4)/C/3=N\\[N+](=O)[O-])cc2)CCN1Cc5ccc(Cl)nc5"}, {"compound_id": 3249354, "pref_name": "1,2,8-TRIMETHYLPHENANTHRENE", "inchikey": "WWSRSGUHNCVWLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16/c1-11-7-8-17-15(13(11)3)10-9-14-12(2)5-4-6-16(14)17/h4-10H,1-3H3", "smiles": "Cc1cccc2c1ccc1c2ccc(C)c1C"}, {"compound_id": 3443812, "pref_name": "3-((R)-2-((R)-2-HYDROXY-2-(4-(PHENYLCARBAMOYL)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YL METHANESULFONATE", "inchikey": "IQESKMUIWATIEL-KOSHJBKYSA-N", "inchi": "InChI=1S/C27H29N3O5S/c1-18(15-21-16-29-26-23(21)9-6-10-25(26)35-36(2,33)34)28-17-24(31)19-11-13-20(14-12-19)27(32)30-22-7-4-3-5-8-22/h3-14,16,18,24,28-29,31H,15,17H2,1-2H3,(H,30,32)/t18-,24+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OS(=O)(=O)C)cccc12)NC[C@H](O)c3ccc(cc3)C(=O)Nc4ccccc4"}, {"compound_id": 3435998, "pref_name": "2-(4-PHENYLPIPERAZIN-1-YL)-1,3-BENZOXAZOLE", "inchikey": "YFVQVZNTOQROMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O/c1-2-6-14(7-3-1)19-10-12-20(13-11-19)17-18-15-8-4-5-9-16(15)21-17/h1-9H,10-13H2", "smiles": "C1CN(CCN1c2ccccc2)c3oc4ccccc4n3"}, {"compound_id": 3209697, "pref_name": "CUMYL ALLYL ETHER", "inchikey": "AZHRVNVMEODXMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-4-10-13-12(2,3)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3", "smiles": "CC(C)(OCC=C)c1ccccc1"}, {"compound_id": 3251793, "pref_name": "6-MERCAPTOPURINE MONOHYDRATE", "inchikey": "IFEFZCPXSZSSQI-UHFFFAOYNA-N", "inchi": "InChI=1S/C5H6N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1,8H,2H2,(H,6,7)(H,9,10)", "smiles": "O.S=C1NCNc2c1nc[nH]2"}, {"compound_id": 3221373, "pref_name": "DICHLOROMETHYL(3,3,3-TRIFLUOROPROPYL)SILANE", "inchikey": "OHABWQNEJUUFAV-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7Cl2F3Si/c1-10(5,6)3-2-4(7,8)9/h2-3H2,1H3", "smiles": "FC(F)(F)CC[Si](Cl)(Cl)C"}, {"compound_id": 3200578, "pref_name": "ETHYLENE GLYCOL MONOETHYL ETHER RICINOLEATE", "inchikey": "DGMXBTUFCYOVFU-YXAHYSCSSA-N", "inchi": "InChI=1S/C22H42O4/c1-3-5-6-13-16-21(23)17-14-11-9-7-8-10-12-15-18-22(24)26-20-19-25-4-2/h11,14,21,23H,3-10,12-13,15-20H2,1-2H3/b14-11-/t21-/m1/s1", "smiles": "CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)OCCOCC"}, {"compound_id": 3427795, "pref_name": "3-CHLORO-N-[(2S)-2-(3,4-DICHLOROPHENYL)-4-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)BUTYL]-N-METHYL-BENZENESULFONAMIDE ", "inchikey": "QCBJDXAWTKFZMK-JEDURFTISA-N", "inchi": "InChI=1S/C29H31Cl3N2O3S2/c1-33(39(36,37)24-6-4-5-23(30)18-24)19-22(21-9-10-26(31)27(32)17-21)11-14-34-15-12-29(13-16-34)20-38(35)28-8-3-2-7-25(28)29/h2-10,17-18,22H,11-16,19-20H2,1H3/t22-,38?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5cccc(Cl)c5"}, {"compound_id": 3234501, "pref_name": 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4-HYDROXY-7-[[[[5-HYDROXY-6-[(2-METHOXYPHENYL)AZO]-7-SULPHONATO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-[(2-METHYL-4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "MSBHLDQWHHNCML-UHFFFAOYSA-K", "inchi": "InChI=1/C35H28N6O13S3.3Na/c1-18-13-23(55(45,46)47)9-12-26(18)38-40-31-29(56(48,49)50)16-19-14-21(7-10-24(19)33(31)42)36-35(44)37-22-8-11-25-20(15-22)17-30(57(51,52)53)32(34(25)43)41-39-27-5-3-4-6-28(27)54-2;;;/h3-17,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3OC)C2O)S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=C(C=C6C)S(=O)(=O)[O-])C5O)S(=O)(=O)[O-]"}, {"compound_id": 3241307, "pref_name": "ETHYL 2-METHYLPENTANOATE", "inchikey": "HZPKNSYIDSNZKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3", "smiles": "CCCC(C)C(=O)OCC"}, {"compound_id": 3205687, "pref_name": "2,3-DIHYDROPHTHALAZINE-1,4-DIONE", "inchikey": "KGLPWQKSKUVKMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6N2O2/c11-7-5-3-1-2-4-6(5)8(12)10-9-7/h1-4H,(H,9,11)(H,10,12)", "smiles": "O=C1NNC(=O)C=2C=CC=CC12"}, {"compound_id": 3237610, "pref_name": "1-(4-NONYLPHENOXY)PROPAN-2-OL", "inchikey": "WLCXMYXZQNWTKN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O2/c1-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)20-15-16(2)19/h11-14,16,19H,3-10,15H2,1-2H3", "smiles": "OC(C)COC1=CC=C(C=C1)CCCCCCCCC"}, {"compound_id": 3245221, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(4-CHLORO-2-METHOXY-5-METHYLPHENYL)-3-HYDROXY-", "inchikey": "COXPEQKIFMVQIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClNO3/c1-11-7-16(18(24-2)10-15(11)20)21-19(23)14-8-12-5-3-4-6-13(12)9-17(14)22/h3-10,22H,1-2H3,(H,21,23)", "smiles": "COc1cc(Cl)c(C)cc1NC(=O)c1c(O)cc2ccccc2c1"}, {"compound_id": 2320607, "pref_name": "AURICLOSENE MONOSODIUM MONOHYDRATE", "inchikey": "DZYCRLINOCERBD-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H9Cl2NO3S.Na.H2O/c1-4(2,7(5)6)3-11(8,9)10;;/h3H2,1-2H3,(H,8,9,10);;1H2/q;+1;/p-1", "smiles": "CC(C)(CS(=O)(=O)[O-])N(Cl)Cl.O.[Na+]"}, {"compound_id": 3441410, "pref_name": "1-METHOXY-2-ETHOXYBENZENE", "inchikey": "OMONCKYJLBVWOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-3-11-9-7-5-4-6-8(9)10-2/h4-7H,3H2,1-2H3", "smiles": "CCOc1ccccc1OC"}, {"compound_id": 3239171, "pref_name": "CINIDON-ETHYL", "inchikey": "NNKKTZOEKDFTBU-YBEGLDIGSA-N", "inchi": "InChI=1S/C19H17Cl2NO4/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24/h7-10H,2-6H2,1H3/b16-10-", "smiles": "CCOC(=O)/C(=C/c1cc(ccc1Cl)N2C(=O)C3=C(C2=O)CCCC3)/Cl"}, {"compound_id": 2126280, "pref_name": "CLEVUDINE", "inchikey": "GBBJCSTXCAQSSJ-XQXXSGGOSA-N", "inchi": "InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m0/s1", "smiles": "Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O"}, {"compound_id": 3444919, "pref_name": "1-(FURAN-2-YLAMINO)ETHYL ACETATE", "inchikey": "ITXCJHSBCQVHGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3/c1-6(12-7(2)10)9-8-4-3-5-11-8/h3-6,9H,1-2H3", "smiles": "CC(Nc1occc1)OC(=O)C"}, {"compound_id": 3241595, "pref_name": "ASPARTIC ACID, N,N'-(METHYLENEBIS(2-METHYL-4,1-CYCLOHEXANEDIYL))BIS-, 1,1',4,4'-TETRAETHYL ESTER", "inchikey": "YHVVJCQIMRGPPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H54N2O8/c1-7-38-28(34)18-26(30(36)40-9-3)32-24-13-11-22(15-20(24)5)17-23-12-14-25(21(6)16-23)33-27(31(37)41-10-4)19-29(35)39-8-2/h20-27,32-33H,7-19H2,1-6H3", "smiles": "CCOC(=O)CC(NC1CCC(CC2CCC(NC(CC(=O)OCC)C(=O)OCC)C(C)C2)CC1C)C(=O)OCC"}, {"compound_id": 3209952, "pref_name": "ETHANOL, 2-(ETHYLNITROAMINO)-, NITRATE (ESTER)", "inchikey": "JOPZHCIUTNIPAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N3O5/c1-2-5(6(8)9)3-4-12-7(10)11/h2-4H2,1H3", "smiles": "CCN(CCO[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3429848, "pref_name": "(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)(2-FLUOROPHENYL)METHANONE", "inchikey": "DTDKTUPYLRGSMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClFN2O/c18-13-4-3-5-14(12-13)20-8-10-21(11-9-20)17(22)15-6-1-2-7-16(15)19/h1-7,12H,8-11H2", "smiles": "Fc1ccccc1C(=O)N2CCN(CC2)c3cccc(Cl)c3"}, {"compound_id": 2128114, "pref_name": "SAGOPILONE", "inchikey": "BFZKMNSQCNVFGM-UCEYFQQTSA-N", "inchi": "InChI=1S/C30H41NO6S/c1-7-9-20-27(34)17(2)10-8-13-30(6)25(37-30)15-22(19-11-12-23-21(14-19)31-18(3)38-23)36-26(33)16-24(32)29(4,5)28(20)35/h7,11-12,14,17,20,22,24-25,27,32,34H,1,8-10,13,15-16H2,2-6H3/t17-,20+,22-,24-,25-,27-,30+/m0/s1", "smiles": "C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O"}, {"compound_id": 3199908, "pref_name": "2-NAPHTHYLAMINE", "inchikey": "JBIJLHTVPXGSAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2", "smiles": "Nc1ccc2ccccc2c1"}, {"compound_id": 3428634, "pref_name": "(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-(AMINOMETHYL)-5A,5B,8,8,11A-PENTAMETHYL-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-9-AMINE ", "inchikey": "UQSLCFVGPXTNNK-ROUWMTJPSA-N", "inchi": "InChI=1S/C30H52N2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25H,1,8-18,31-32H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(CN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](N)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 3225788, "pref_name": "4,4'-CYCLOHEXYLIDENEDIANILINE", "inchikey": "ZSQIQUAKDNTQOI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22N2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11H,1-3,12-13,19-20H2", "smiles": "NC1=CC=C(C=C1)C2(C3=CC=C(N)C=C3)CCCCC2"}, {"compound_id": 3216623, "pref_name": "5-NITRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "NVKJOXRVEKMMHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C2N4O3/c7-2-3-1(4-5-2)6(8)9", "smiles": "[O-][N+](=O)C1=NC(=O)N=N1"}, {"compound_id": 3203200, "pref_name": "[D-ASP3,(E)-DHB7]MC-LW", "inchikey": "MPMAWWUGDHJXMB-GJVNGLMXSA-N", "inchi": "InChI=1S/C53H70N8O12/c1-9-37-49(66)55-33(7)48(65)60-41(23-29(2)3)50(67)61-43(53(71)72)27-46(63)57-42(26-35-28-54-39-18-14-13-17-36(35)39)51(68)58-38(32(6)47(64)59-40(52(69)70)21-22-45(62)56-37)20-19-30(4)24-31(5)44(73-8)25-34-15-11-10-12-16-34/h9-20,24,28-29,31-33,38,40-44,54H,21-23,25-27H2,1-8H3,(H,55,66)(H,56,62)(H,57,63)(H,58,68)(H,59,64)(H,60,65)(H,61,67)(H,69,70)(H,71,72)/b20-19+,30-24+,37-9+/t31-,32-,33+,38-,40+,41-,42-,43+,44-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](Cc2c[NH]c3ccccc32)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=CC)/NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3230464, "pref_name": "PERFLUORO-3,6-DIOXADECANOIC ACID", "inchikey": "PPSAKBBLKCJDCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HF15O4/c9-2(10,1(24)25)26-7(20,21)8(22,23)27-6(18,19)4(13,14)3(11,12)5(15,16)17/h(H,24,25)", "smiles": "OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3200630, "pref_name": "5-CHLORO-2-(4-CHLOROPHENOXY)-N,N-DIMETHYLANILINE", "inchikey": "MKTVSZPMNSBCOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13Cl2NO/c1-17(2)13-9-11(16)5-8-14(13)18-12-6-3-10(15)4-7-12/h3-9H,1-2H3", "smiles": "CN(C)c1c(Oc2ccc(Cl)cc2)ccc(Cl)c1"}, {"compound_id": 3460654, "pref_name": "3-(FURAN-2-YL)-1H-ISOCHROMENE-1-THIONE", "inchikey": "KTJIZGLRMAMAJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O2S/c16-13-10-5-2-1-4-9(10)8-12(15-13)11-6-3-7-14-11/h1-8H", "smiles": "S=C1OC(=Cc2ccccc12)c3occc3"}, {"compound_id": 3253686, "pref_name": "1-(2-BROMOETHOXY)-2-ETHOXYBENZENE", "inchikey": "IOYHGBZPUZBUTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13BrO2/c1-2-12-9-5-3-4-6-10(9)13-8-7-11/h3-6H,2,7-8H2,1H3", "smiles": "CCOc1c(OCCBr)cccc1"}, {"compound_id": 2321726, "pref_name": "DEOXYANDROGRAPHOLIDE", "inchikey": "GVRNTWSGBWPJGS-YSDSKTICSA-N", "inchi": "InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1", "smiles": "C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O"}, {"compound_id": 3429188, "pref_name": "BENZOIC ACID (1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-TRIACETOXY-6-ACETOXYMETHYL-2,10,10-TRIMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-7-YL ESTER ", "inchikey": "PBBYYGCXAHKQFJ-YLMNRMNTSA-N", "inchi": "InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)26(39-20(5)34)29(15-36-17(2)31)24(40-27(35)21-11-9-8-10-12-21)14-22-25(38-19(4)33)30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22-,23+,24+,25-,26+,29-,30-/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@H](C[C@@H]3[C@@H](OC(=O)C)[C@]12OC3(C)C)OC(=O)c4ccccc4"}, {"compound_id": 3197610, "pref_name": "4-(2-AMINOETHYL)BENZENESULFONYLFLUORIDE", "inchikey": "MGSKVZWGBWPBTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2", "smiles": "C1=CC(=CC=C1CCN)S(=O)(=O)F"}, {"compound_id": 3435963, "pref_name": "6-IMINO-2-THIOXO-5,5-BIS(3,4,5-TRIMETHOXYBENZYL)TETRAHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "FBTRJWPVTGKGIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N3O7S/c1-29-15-7-13(8-16(30-2)19(15)33-5)11-24(21(25)26-23(35)27-22(24)28)12-14-9-17(31-3)20(34-6)18(10-14)32-4/h7-10H,11-12H2,1-6H3,(H3,25,26,27,28,35)", "smiles": "COc1cc(CC2(Cc3cc(OC)c(OC)c(OC)c3)C(=N)NC(=S)NC2=O)cc(OC)c1OC"}, {"compound_id": 3235246, "pref_name": "[(2R*, 4R*) -2-(BROMOMETHYL)-2-(2,4-DICHLOROPHENYL)-1,3-DIOXOLAN-4-YL]METHYL METHANESULFONATE", "inchikey": "XXFGHJUOZYQSHT-JOYOIKCWSA-N", "inchi": "InChI=1S/C12H13BrCl2O5S/c1-21(16,17)19-6-9-5-18-12(7-13,20-9)10-3-2-8(14)4-11(10)15/h2-4,9H,5-7H2,1H3/t9-,12+/m0/s1", "smiles": "CS(=O)(=O)OC[C@@H]1CO[C@](CBr)(O1)c1ccc(Cl)cc1Cl"}, {"compound_id": 3233283, "pref_name": "2-TERT-BUTYL-4-METHYLPHENOL", "inchikey": "IKEHOXWJQXIQAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3", "smiles": "Cc1ccc(O)c(c1)C(C)(C)C"}, {"compound_id": 3456228, "pref_name": "M-TOLYL DIMETHYLCARBAMATE", "inchikey": "BSFCOZXUSUSSAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-8-5-4-6-9(7-8)13-10(12)11(2)3/h4-7H,1-3H3", "smiles": "CN(C)C(=O)Oc1cccc(C)c1"}, {"compound_id": 3442309, "pref_name": "12-(4-FLUORO-PHENYL)-9,9-DIMETHYL-8,9,10,12-TETRAHYDRO-BENZO[A]XANTHENE-11-THIONE", "inchikey": "SHJHECNLEZCPGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21FOS/c1-25(2)13-20-24(21(28)14-25)22(16-7-10-17(26)11-8-16)23-18-6-4-3-5-15(18)9-12-19(23)27-20/h3-12,22H,13-14H2,1-2H3", "smiles": "CC1(C)CC2=C(C(c3ccc(F)cc3)c4c(O2)ccc5ccccc45)C(=S)C1"}, {"compound_id": 3240899, "pref_name": "DOREPTIDE", "inchikey": "ZALQKBPFOWAOHH-SUMWQHHRSA-N", "inchi": "InChI=1S/C17H24N4O3/c1-2-17(12-7-4-3-5-8-12,16(24)20-11-14(18)22)21-15(23)13-9-6-10-19-13/h3-5,7-8,13,19H,2,6,9-11H2,1H3,(H2,18,22)(H,20,24)(H,21,23)/t13-,17+/m0/s1", "smiles": "CC[C@](NC(=O)[C@@H]1CCCN1)(C(=O)NCC(N)=O)c2ccccc2"}, {"compound_id": 3225758, "pref_name": "BIS(4-HYDROXY-3-METHYLPHENYL) SULFIDE", "inchikey": "IBNFPRMKLZDANU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2S/c1-9-7-11(3-5-13(9)15)17-12-4-6-14(16)10(2)8-12/h3-8,15-16H,1-2H3", "smiles": "Cc1cc(Sc2ccc(O)c(C)c2)ccc1O"}, {"compound_id": 3219815, "pref_name": "ETHYL TRIFLUOROACRYLATE", "inchikey": "FMFMWMOBOFPQMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5F3O2/c1-2-10-5(9)3(6)4(7)8/h2H2,1H3", "smiles": "CCOC(=O)C(=C(F)F)F"}, {"compound_id": 3428797, "pref_name": "5-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-CYCLOPROPYL-1-PROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "ZHPBUKZFPNASJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N6O2/c1-2-13-30-20(21(24(31)32)22(27-30)17-11-12-17)14-15-7-9-16(10-8-15)18-5-3-4-6-19(18)23-25-28-29-26-23/h3-10,17H,2,11-14H2,1H3,(H,31,32)(H,25,26,28,29)", "smiles": "CCCn1nc(C2CC2)c(C(=O)O)c1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3450742, "pref_name": "4,10-DICHLORO-2,8-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "OZZIEINKUGAVSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2/c1-10-3-12-7-20-9-21(16(12)14(18)5-10)8-13-4-11(2)6-15(19)17(13)20/h3-6H,7-9H2,1-2H3", "smiles": "Cc1cc(Cl)c2N3CN(Cc2c1)c4c(Cl)cc(C)cc4C3"}, {"compound_id": 3235996, "pref_name": "CYCLOPENTANE, METHOXY-", "inchikey": "SKTCDJAMAYNROS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-7-6-4-2-3-5-6/h6H,2-5H2,1H3", "smiles": "COC1CCCC1"}, {"compound_id": 3200648, "pref_name": "(S)-1,2,3,4-TETRAHYDRO-6,7-DIHYDROXY-1-(3,4,5-TRIMETHOXYBENZYL)ISOQUINOLINIUM CHLORIDE", "inchikey": "UHSXRTHJCJGEKG-UQKRIMTDSA-N", "inchi": "InChI=1/C19H23NO5.ClH/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14;/h7-10,14,20-22H,4-6H2,1-3H3;1H", "smiles": "[Cl-].OC=1C=C2C(=CC1O)C(CC3=CC(OC)=C(OC)C(OC)=C3)[NH2+]CC2"}, {"compound_id": 3238529, "pref_name": "2-BROMOTOLUENE", "inchikey": "QSSXJPIWXQTSIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Br/c1-6-4-2-3-5-7(6)8/h2-5H,1H3", "smiles": "Cc1c(Br)cccc1"}, {"compound_id": 3260390, "pref_name": "N-BUTYLBENZENESULFONAMIDE", "inchikey": "IPRJXAGUEGOFGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3", "smiles": "CCCCNS(=O)(=O)c1ccccc1"}, {"compound_id": 3451553, "pref_name": "3-(2,3,4-TRIHYDROXYPHENYL)-3-(4-ISOPROPYLPHENYL)PHTHALIDE", "inchikey": "GCNFYYVRDJMNGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20O5/c1-13(2)14-7-9-15(10-8-14)23(18-11-12-19(24)21(26)20(18)25)17-6-4-3-5-16(17)22(27)28-23/h3-13,24-26H,1-2H3", "smiles": "CC(C)c1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)c(O)c4O"}, {"compound_id": 3232978, "pref_name": "TRIS(4-TERT-BUTYLPHENYL) PHOSPHATE", "inchikey": "LORSVOJSXMHDHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H39O4P/c1-28(2,3)22-10-16-25(17-11-22)32-35(31,33-26-18-12-23(13-19-26)29(4,5)6)34-27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3", "smiles": "CC(C)(C)c1ccc(OP(=O)(Oc2ccc(cc2)C(C)(C)C)Oc2ccc(cc2)C(C)(C)C)cc1"}, {"compound_id": 3208256, "pref_name": "25-HYDROXYVITAMIN D2-25-GLUCURONIDE", "inchikey": "MWEHQOJAQKGFMP-JJVXHKTJSA-N", "inchi": "InChI=1S/C34H52O8/c1-19-10-14-24(35)18-23(19)13-12-22-8-7-17-34(6)25(15-16-26(22)34)20(2)9-11-21(3)33(4,5)42-32-29(38)27(36)28(37)30(41-32)31(39)40/h9,11-13,20-21,24-30,32,35-38H,1,7-8,10,14-18H2,2-6H3,(H,39,40)/b11-9+,22-12+,23-13-/t20-,21+,24?,25-,26?,27+,28+,29-,30+,32+,34-/m1/s1", "smiles": "C=C1CCC(C/C/1=C/C=C/1CCC[C@]2(C)[C@H](CCC12)[C@H](C)/C=C/[C@H](C)C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 2125307, "pref_name": "STREPTOMYCIN SULFATE", "inchikey": "QTENRWWVYAAPBI-YCRXJPFRSA-N", "inchi": "InChI=1S/2C21H39N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1", "smiles": "CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O"}, {"compound_id": 3232435, "pref_name": "3-OXETANEMETHANOL, 3-ETHYL-", "inchikey": "UNMJLQGKEDTEKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-2-6(3-7)4-8-5-6/h7H,2-5H2,1H3", "smiles": "CCC1(CO)COC1"}, {"compound_id": 3445668, "pref_name": "2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)-3-(3-METHOXYPHENYL)PROPANOIC ACID", "inchikey": "YYONAJZFXAWGOP-XJVQAEGPSA-N", "inchi": "InChI=1S/C41H61NO5/c1-36(2)18-20-41(25-34(44)42-30(35(45)46)23-26-10-9-11-27(22-26)47-8)21-19-39(6)28(29(41)24-36)12-13-32-38(5)16-15-33(43)37(3,4)31(38)14-17-40(32,39)7/h9-12,22,29-33,43H,13-21,23-25H2,1-8H3,(H,42,44)(H,45,46)/t29-,30?,31-,32+,33-,38-,39+,40+,41+/m0/s1", "smiles": "COc1cccc(CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C4=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3)C(=O)O)c1"}, {"compound_id": 3437419, "pref_name": "3-ETHYL-6-(3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "SYESKLXVTNCOBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11FN6S/c1-2-11-17-19-14-21(11)20-13(22-14)10-7-16-18-12(10)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H,16,18)", "smiles": "CCc1nnc2sc(nn12)c3c[nH]nc3c4ccc(F)cc4"}, {"compound_id": 3252426, "pref_name": "OCTAHYDRO-8,8-DIMETHYLNAPHTHALENE-2-CARBALDEHYDE", "inchikey": "HJLINOOPKOQYJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O/c1-13(2)7-3-4-11-6-5-10(9-14)8-12(11)13/h5-6,8-9H,3-4,7H2,1-2H3", "smiles": 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HEXAHYDRO-1-(2-CHLOROETHYL)-", "inchikey": "FEZWHSLWYVTEDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16ClN/c9-5-8-10-6-3-1-2-4-7-10/h1-8H2", "smiles": "ClCCN1CCCCCC1"}, {"compound_id": 3238634, "pref_name": "CHLORNITROFEN", "inchikey": "XQNAUQUKWRBODG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H", "smiles": "[O-][N+](=O)c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1"}, {"compound_id": 3214164, "pref_name": "4-6-PHOSPHINIC", "inchikey": "RKLDUEMWNXOSPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10HF22O2P/c11-1(12,3(15,16)7(23,24)25)2(13,14)5(19,20)9(29,30)35(33,34)10(31,32)6(21,22)4(17,18)8(26,27)28/h(H,33,34)", "smiles": "FC(F)(P(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O)=O)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2320166, "pref_name": "RONOPTERIN", "inchikey": "NDSDGUULXHNXGA-RPDRRWSUSA-N", "inchi": "InChI=1S/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4+,6-/m0/s1", "smiles": 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"InChI=1/C14H22ClN3O3S/c1-3-18-6-4-5-10(18)9-17-22(19,20)14-7-11(15)12(16)8-13(14)21-2/h7-8,10,17H,3-6,9,16H2,1-2H3", "smiles": "O=S(=O)(NCC1N(CC)CCC1)C=2C=C(Cl)C(N)=CC2OC"}, {"compound_id": 3251550, "pref_name": "3-HEXENOIC ACID, (3Z)-3-HEXEN-1-YL ESTER, (3Z)-", "inchikey": "UZJQQWFHPLYECS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3", "smiles": "CCC=CCCOC(=O)CC=CCC"}, {"compound_id": 3234203, "pref_name": "4-PHENYLBUTYROPHENONE", "inchikey": "GBUMEGLMTNAXOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O/c17-16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2", "smiles": "O=C(CCCc1ccccc1)c1ccccc1"}, {"compound_id": 3441948, "pref_name": "N-(BIPHENYL-4-YLOXYTHIO)-N'-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "PCBNCJSGLMPGMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H36N2O3S/c1-7-26-13-15-29(16-14-26)32(37)35(34(4,5)6)36(33(38)30-22-24(2)21-25(3)23-30)40-39-31-19-17-28(18-20-31)27-11-9-8-10-12-27/h8-23H,7H2,1-6H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2ccc(cc2)c3ccccc3)C(=O)c4cc(C)cc(C)c4)C(C)(C)C"}, {"compound_id": 3238794, "pref_name": "METHYL 3,3-DIMETHYLPENT-4-ENOATE", "inchikey": "MKLKDUHMZCIBSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3", "smiles": "COC(=O)CC(C)(C)C=C"}, {"compound_id": 3445225, "pref_name": "METHYL 12-ETHYLAMINO-13-NITRO-7-OXO DEHYDRODEISOPROPYLABIETATE", "inchikey": "ONUXBQZXKGLNNH-MISYRCLQSA-N", "inchi": "InChI=1S/C20H26N2O5/c1-5-21-14-10-13-12(9-15(14)22(25)26)16(23)11-17-19(13,2)7-6-8-20(17,3)18(24)27-4/h9-10,17,21H,5-8,11H2,1-4H3/t17-,19-,20-/m1/s1", "smiles": "CCNc1cc2c(cc1[N+](=O)[O-])C(=O)C[C@H]3[C@@](C)(CCC[C@]23C)C(=O)OC"}, {"compound_id": 3433834, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 3-METHOXYBENZOATE", "inchikey": "GYBKYADLUOGSBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13BrClF3N2O3/c1-30-15-4-2-3-13(9-15)20(29)31-11-28-18(12-5-7-14(23)8-6-12)16(10-27)17(22)19(28)21(24,25)26/h2-9H,11H2,1H3", "smiles": "COc1cccc(c1)C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F"}, {"compound_id": 3246164, "pref_name": "7-OXO-5-CHOLESTEN-3BETA-YL BENZOATE", "inchikey": "CSZVQZAYIQQOMB-CKZQZXSRSA-N", "smiles": "O=C(O[C@H](CC1=C2)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])C2=O)C5=CC=CC=C5"}, {"compound_id": 3446861, "pref_name": "3-BROMO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-6-NITROPYRIDIN-2-AMINE", "inchikey": "MAOOQIPOBKNZST-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4BrClF3N5O6/c13-5-1-2-7(21(25)26)18-11(5)19-9-6(20(23)24)3-4(12(15,16)17)8(14)10(9)22(27)28/h1-3H,(H,18,19)", "smiles": "[O-][N+](=O)c1ccc(Br)c(Nc2c(cc(c(Cl)c2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])n1"}, {"compound_id": 3249682, "pref_name": "SPIROXEPIN", "inchikey": "CMEBTCWURHMCEE-UHFFFAOYSA-N", "inchi": "InChI=1/C19H21NO3/c1-20(2)11-15-13-22-19(23-15)16-8-4-3-7-14(16)12-21-18-10-6-5-9-17(18)19/h3-10,15H,11-13H2,1-2H3", "smiles": "O1C=2C=CC=CC2C3(OCC(O3)CN(C)C)C=4C=CC=CC4C1"}, {"compound_id": 3436023, "pref_name": "1-(1,4-DIOXASPIRO[4.5]DECAN-2-YLMETHYL)-4-(2-METHOXYPHENYL)PIPERAZINE", "inchikey": "PQIXPACOBOVXFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O3/c1-23-19-8-4-3-7-18(19)22-13-11-21(12-14-22)15-17-16-24-20(25-17)9-5-2-6-10-20/h3-4,7-8,17H,2,5-6,9-16H2,1H3", "smiles": "COc1ccccc1N2CCN(CC3COC4(CCCCC4)O3)CC2"}, {"compound_id": 3431630, "pref_name": "6,8-DIMERCAPTO-N-PHENYLOCTANAMIDE ", "inchikey": "WVCRAGGHEHADHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NOS2/c16-14(15-12-6-2-1-3-7-12)9-5-4-8-13(18)10-11-17/h1-3,6-7,13,17-18H,4-5,8-11H2,(H,15,16)", "smiles": "SCCC(S)CCCCC(=O)Nc1ccccc1"}, {"compound_id": 3428283, "pref_name": "2-BENZYL-6,7-DIMETHOXY-NAPHTHALEN-1-OL ", "inchikey": "LXHXNDJLDMXULY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O3/c1-21-17-11-14-8-9-15(10-13-6-4-3-5-7-13)19(20)16(14)12-18(17)22-2/h3-9,11-12,20H,10H2,1-2H3", "smiles": "COc1cc2ccc(Cc3ccccc3)c(O)c2cc1OC"}, {"compound_id": 3251357, "pref_name": "BUTANAMIDE, N,N'-1,3-PHENYLENEBIS[3-OXO-", "inchikey": "MSAABPAPRGCKNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4/c1-9(17)6-13(19)15-11-4-3-5-12(8-11)16-14(20)7-10(2)18/h3-5,8H,6-7H2,1-2H3,(H,15,19)(H,16,20)", "smiles": "CC(=O)CC(=O)Nc1cc(NC(=O)CC(=O)C)ccc1"}, {"compound_id": 3207788, "pref_name": "AZELAIC ACID, DIPHENYLESTER", "inchikey": "OPDNNKCDHDLBCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24O4/c22-20(24-18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(23)25-19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2", "smiles": "C1=CC=C(C=C1)OC(=O)CCCCCCCC(=O)OC2=CC=CC=C2"}, {"compound_id": 3254113, "pref_name": "(9Z,12Z,15Z)-9,12,15-OCTADECATRIENOYL CHLORIDE", "inchikey": "MRKXCQPDRPTZCG-PDBXOOCHSA-N", "inchi": "InChI=1/C18H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3", "smiles": "O=C(Cl)CCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 3232908, "pref_name": "7-CHLORO-1-ETHYL-4-METHYLQUINOLINIUM TOLUENE-P-SULPHONATE", "inchikey": "SWDCPEYCWOLTDT-UHFFFAOYSA-M", "inchi": "InChI=1/C12H13ClN.C7H8O3S/c1-3-14-7-6-9(2)11-5-4-10(13)8-12(11)14;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.ClC1=CC=C2C(=C1)[N+](=CC=C2C)CC"}, {"compound_id": 2124435, "pref_name": "LAPATINIB", "inchikey": "BCFGMOOMADDAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)", "smiles": "CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1"}, {"compound_id": 3448081, "pref_name": "1-CHLORO-2-(4-NITROPHENOXY)BENZENE", "inchikey": "YRXPWHHZVCKCLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNO3/c13-11-3-1-2-4-12(11)17-10-7-5-9(6-8-10)14(15)16/h1-8H", "smiles": "[O-][N+](=O)c1ccc(Oc2ccccc2Cl)cc1"}, {"compound_id": 3259058, "pref_name": "3-(TRIFLUOROMETHYL)CINNAMIC ACID", "inchikey": "KSBWHDDGWSYETA-SNAWJCMRSA-N", "inchi": "InChI=1/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)", "smiles": "O=C(O)C=CC1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 3219482, "pref_name": "BENZYL 2,3-DIMETHYLCROTONATE", "inchikey": "LHDWSNQMWAZQPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O2/c1-10(2)11(3)13(14)15-9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3", "smiles": "CC(=C(C)C(=O)OCc1ccccc1)C"}, {"compound_id": 3432686, "pref_name": "(2E, 2'E)-1,1'-[4,6-DIHYDROXY-1,3-PHENYLENE]BIS(3-(3-METHOXYPHENYL)PROP-2-EN-1-ONE) ", "inchikey": "ZUUHRTRXDUHIDR-WGDLNXRISA-N", "inchi": "InChI=1S/C26H22O6/c1-31-19-7-3-5-17(13-19)9-11-23(27)21-15-22(26(30)16-25(21)29)24(28)12-10-18-6-4-8-20(14-18)32-2/h3-16,29-30H,1-2H3/b11-9+,12-10+", "smiles": "COc1cccc(\\C=C\\C(=O)c2cc(C(=O)\\C=C\\c3cccc(OC)c3)c(O)cc2O)c1"}, {"compound_id": 3437446, "pref_name": "3-NITRO IMIDAZO[1,2-A]PYRIDINE-2-CARBOXYLICACID ", "inchikey": "AALLYEKQMKRVGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5N3O4/c12-8(13)6-7(11(14)15)10-4-2-1-3-5(10)9-6/h1-4H,(H,12,13)", "smiles": "OC(=O)c1nc2ccccn2c1[N+](=O)[O-]"}, {"compound_id": 3438038, "pref_name": "4-(4-ISOPROPYLPHENYL)-6-OXO-2-(4-(TRIFLUOROMETHOXY)BENZYLTHIO)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "VEOXJNVKWUZLCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18F3N3O2S/c1-13(2)15-5-7-16(8-6-15)19-18(11-26)20(29)28-21(27-19)31-12-14-3-9-17(10-4-14)30-22(23,24)25/h3-10,13H,12H2,1-2H3,(H,27,28,29)", "smiles": "CC(C)c1ccc(cc1)C2=C(C#N)C(=O)NC(=N2)SCc3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3439913, "pref_name": "N-NITROSO-2,6-DITERTIARYBUTYLPIPERIDIN-4-ONE", "inchikey": "JNWRTWLDWUDOQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2O2/c1-12(2,3)10-7-9(16)8-11(13(4,5)6)15(10)14-17/h10-11H,7-8H2,1-6H3", "smiles": "CC(C)(C)C1CC(=O)CC(N1N=O)C(C)(C)C"}, {"compound_id": 3237280, "pref_name": "PRINOMIDE", "inchikey": "KBQUAIAGRLAZGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O2/c1-18-9-5-8-13(18)14(19)12(10-16)15(20)17-11-6-3-2-4-7-11/h2-9,12H,1H3,(H,17,20)", "smiles": "Cn1cccc1C(=O)C(C#N)C(=O)Nc2ccccc2"}, {"compound_id": 3250333, "pref_name": "METHYLALUMINOXANE", "inchikey": "BQBCXNQILNPAPX-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3O.2CH3.Al/c1-2;;;/h1H3;2*1H3;/q-1;;;+1", "smiles": "CO[Al](C)C"}, {"compound_id": 3122942, "pref_name": "BOMEDEMSTAT", "inchikey": "KQKBMHGOHXOHTD-KKUQBAQOSA-N", "inchi": "InChI=1S/C28H34FN7O2/c1-34-15-17-35(18-16-34)28(38)25(3-2-12-30-26-19-24(26)20-4-8-22(29)9-5-20)32-27(37)21-6-10-23(11-7-21)36-14-13-31-33-36/h4-11,13-14,24-26,30H,2-3,12,15-19H2,1H3,(H,32,37)/t24-,25-,26+/m0/s1", "smiles": "CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1"}, {"compound_id": 3437229, "pref_name": "2-(2-(1H-INDOL-3-YL)ETHYLAMINO)-4-(4-FLUOROPHENYL)-4-OXOBUTANOIC ACID", "inchikey": "FBSQBFGOHFOPDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN2O3/c21-15-7-5-13(6-8-15)19(24)11-18(20(25)26)22-10-9-14-12-23-17-4-2-1-3-16(14)17/h1-8,12,18,22-23H,9-11H2,(H,25,26)", "smiles": "OC(=O)C(CC(=O)c1ccc(F)cc1)NCCc2c[nH]c3ccccc23"}, {"compound_id": 3226638, "pref_name": "ETHYL 2-{[(4-TERT-BUTYLPHENYL)METHYLIDENE]AMINO}BENZOATE", "inchikey": "CKBPPQQVZFDIKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO2/c1-5-23-19(22)17-8-6-7-9-18(17)21-14-15-10-12-16(13-11-15)20(2,3)4/h6-14H,5H2,1-4H3", "smiles": "CCOC(=O)c1ccccc1N=Cc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3225363, "pref_name": "2-(TRICHLOROMETHYL)OXAZOLIDINE", "inchikey": "YFZMDNJBQWEQRG-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6Cl3NO/c5-4(6,7)3-8-1-2-9-3/h3,8H,1-2H2", "smiles": "ClC(Cl)(Cl)C1OCCN1"}, {"compound_id": 3261814, "pref_name": "METHYL [3S-(3A,4\u00df,21\u00df]-14-ETHYL-21-(METHOXYCARBONYL)-4,8,13,18-TETRAMETHYL-20-OXO-9-VINYLPHORBINE-3-PROPIONATE", "inchikey": "BDUAKLHVCJVMNM-QHTAYSRNSA-N", "inchi": "InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,37-38H,1,10-12H2,2-8H3/b23-13-,24-14?,25-13?,26-15-,27-14-,28-15?,33-31-", "smiles": "CCc1c(C)c2[nH]c1cc3nc4c(C(C(=O)OC)C(=O)c4c3C)c5nc(cc6[nH]c(c2)c(C=C)c6C)C(C)C5CCC(=O)OC"}, {"compound_id": 3261156, "pref_name": "6-METHYLHEPTYL 8-METHYLNONYL PHTHALATE", "inchikey": "LWMZLERUOSRYNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42O4/c1-21(2)13-9-6-5-7-11-19-29-25(27)23-15-17-24(18-16-23)26(28)30-20-12-8-10-14-22(3)4/h15-18,21-22H,5-14,19-20H2,1-4H3", "smiles": "CC(C)CCCCCCCOC(=O)c1ccc(cc1)C(=O)OCCCCCC(C)C"}, {"compound_id": 3237112, "pref_name": "SPIRAZINE", "inchikey": "VVMKZMXFFVPKJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClN5/c1-10-6-8-15(9-7-10)20-13(17)19-14(18)21(15)12-4-2-11(16)3-5-12/h2-5,10H,6-9H2,1H3,(H4,17,18,19,20)", "smiles": "CC1CCC2(CC1)N=C(N)N=C(N)N2c3ccc(Cl)cc3"}, {"compound_id": 3443764, "pref_name": "1-(1-(4-(METHYLTHIO)PHENYL)ETHYLIDENE)-4-(2-PHENOXYPHENYL)SEMICARBAZIDE", "inchikey": "RHPBVUSZSCSYKP-LFVJCYFKSA-N", "inchi": "InChI=1S/C22H21N3O2S/c1-16(17-12-14-19(28-2)15-13-17)24-25-22(26)23-20-10-6-7-11-21(20)27-18-8-4-3-5-9-18/h3-15H,1-2H3,(H2,23,25,26)/b24-16+", "smiles": "CSc1ccc(cc1)\\C(=N\\NC(=O)Nc2ccccc2Oc3ccccc3)\\C"}, {"compound_id": 3217367, "pref_name": "5-ACETYLDIHYDROFURAN-2(3H)-ONE", "inchikey": "AHLDCEZSQNGEFT-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3", "smiles": "O=C1OC(C(=O)C)CC1"}, {"compound_id": 3203583, "pref_name": "2,2',3,4,6-PENTABROMOBIPHENYL", "inchikey": "HFCFSKONCLKHSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br5/c13-7-4-2-1-3-6(7)10-8(14)5-9(15)11(16)12(10)17/h1-5H", "smiles": "BrC1=CC=CC=C1C1=C(Br)C=C(Br)C(Br)=C1Br;Brc1ccccc1c2c(Br)cc(Br)c(Br)c2Br"}, {"compound_id": 3205328, "pref_name": "ETHYL 2,4-DICHLORO-3-OXOBUTYRATE", "inchikey": "GPDFVBIDCBPHSW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8Cl2O3/c1-2-11-6(10)5(8)4(9)3-7/h5H,2-3H2,1H3", "smiles": "O=C(OCC)C(Cl)C(=O)CCl"}, {"compound_id": 3240551, "pref_name": "1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXO-5-[[2-[3-[2-(PHENYLMETHOXY)ETHYL]-1,2,4-OXADIAZOL-5-YL]PHENYL]AZO]NICOTINONITRILE", "inchikey": "PYHOAIJLCCSEKN-UHFFFAOYSA-N", "inchi": "InChI=1/C24H20N6O4/c1-15-18(13-25)22(31)27-23(32)21(15)29-28-19-10-6-5-9-17(19)24-26-20(30-34-24)11-12-33-14-16-7-3-2-4-8-16/h2-10H,11-12,14H2,1H3,(H2,27,31,32)", "smiles": "N#CC=1C(=O)NC(O)=C(N=NC=2C=CC=CC2C3=NC(=NO3)CCOCC=4C=CC=CC4)C1C"}, {"compound_id": 3205942, "pref_name": "N-BUTYLDIOCTYLAMINE", "inchikey": "RCIGOSUMVYRJEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43N/c1-4-7-10-12-14-16-19-21(18-9-6-3)20-17-15-13-11-8-5-2/h4-20H2,1-3H3", "smiles": "CCCCCCCCN(CCCC)CCCCCCCC"}, {"compound_id": 3122844, "pref_name": "K-777", "inchikey": "RHJLQMVZXQKJKB-FPHSVDBKSA-N", "inchi": "InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+/t28-,30-/m0/s1", "smiles": "CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1"}, {"compound_id": 3214058, "pref_name": "1-OCTACOSENE", "inchikey": "QEXZDYLACYKGOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-28H2,2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCC=C"}, {"compound_id": 3201960, "pref_name": "METHYL 5-ACETYL-2-METHOXYBENZOATE", "inchikey": "KPDRDAXDDZAPHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c1-7(12)8-4-5-10(14-2)9(6-8)11(13)15-3/h4-6H,1-3H3", "smiles": "COC(=O)c1c(OC)ccc(c1)C(=O)C"}, {"compound_id": 3201618, "pref_name": "AMINOETHYLPHOSPHONIC ACID", "inchikey": "QQVDJLLNRSOCEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)", "smiles": "C(CP(=O)(O)O)N"}, {"compound_id": 3440343, "pref_name": "(E)-N-(4-((CYCLOPENTYLMETHOXYIMINO)METHYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "XRYSZSJWSCXDJA-WYMPLXKRSA-N", "inchi": "InChI=1S/C21H21F2N3O3/c22-17-6-3-7-18(23)19(17)20(27)26-21(28)25-16-10-8-14(9-11-16)12-24-29-13-15-4-1-2-5-15/h3,6-12,15H,1-2,4-5,13H2,(H2,25,26,27,28)/b24-12+", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(\\C=N\\OCC3CCCC3)cc2"}, {"compound_id": 2124841, "pref_name": "ORLISTAT", "inchikey": "AHLBNYSZXLDEJQ-FWEHEUNISA-N", "inchi": "InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1", "smiles": "CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O"}, {"compound_id": 3222357, "pref_name": "1,4,5-TRIS((4-(1,1-DIMETHYLETHYL)PHENYL)THIO)-8-(PHENYLTHIO)ANTHRAQUINONE", "inchikey": "HGBWYYMBPQTZNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H48O2S4/c1-48(2,3)31-15-21-35(22-16-31)54-39-28-27-38(53-34-13-11-10-12-14-34)42-43(39)47(52)45-41(56-37-25-19-33(20-26-37)50(7,8)9)30-29-40(44(45)46(42)51)55-36-23-17-32(18-24-36)49(4,5)6/h10-30H,1-9H3", "smiles": "CC(C)(C)c1ccc(Sc2ccc(Sc3ccc(cc3)C(C)(C)C)c3c2C(=O)c2c(Sc4ccccc4)ccc(Sc4ccc(cc4)C(C)(C)C)c2C3=O)cc1"}, {"compound_id": 3255345, "pref_name": "ISOVALERONITRILE", "inchikey": "QHDRKFYEGYYIIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3", "smiles": "CC(C)CC#N"}, {"compound_id": 3232464, "pref_name": "[D-ASP3,ADMADDA5]MC-LR", "inchikey": "PLFFZWBHDRTEHV-VLVYYTPOSA-N", "inchi": "InChI=1S/C49H72N10O13/c1-26(2)22-37-46(67)58-38(48(70)71)25-40(61)54-35(16-13-21-52-49(50)51)45(66)55-34(18-17-27(3)23-28(4)39(72-32(8)60)24-33-14-11-10-12-15-33)29(5)42(63)56-36(47(68)69)19-20-41(62)59(9)31(7)44(65)53-30(6)43(64)57-37/h10-12,14-15,17-18,23,26,28-30,34-39H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,53,65)(H,54,61)(H,55,66)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,27-23+/t28-,29-,30+,34-,35-,36+,37-,38+,39-/m0/s1", "smiles": "C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C"}, {"compound_id": 3440367, "pref_name": "[2-CHLORO-3-(4,5-DIHYDRO-ISOXAZOL-3-YL)-4-METHANESULFONYL-PHENYL]-(3-HYDROXY-2,5-DIMETHYL-3H-IMIDAZOL-4-YL)-METHANONE", "inchikey": "RREAPSPUYYEKRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3O5S/c1-8-15(20(22)9(2)18-8)16(21)10-4-5-12(26(3,23)24)13(14(10)17)11-6-7-25-19-11/h4-5,22H,6-7H2,1-3H3", "smiles": "Cc1nc(C)n(O)c1C(=O)c2ccc(c(C3=NOCC3)c2Cl)S(=O)(=O)C"}, {"compound_id": 3438343, "pref_name": "3-METHYL-1,5-DIPHENYL-4-(3-(4-METHYL PHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-1H-PYRAZOLE", "inchikey": "CKVFFGIESACVER-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N4/c1-18-13-15-20(16-14-18)23-17-24(28-27-23)25-19(2)29-30(22-11-7-4-8-12-22)26(25)21-9-5-3-6-10-21/h3-16,24,28H,17H2,1-2H3", "smiles": "Cc1ccc(cc1)C2=NNC(C2)c3c(C)nn(c4ccccc4)c3c5ccccc5"}, {"compound_id": 3451922, "pref_name": "2-{4-[(2E)-3-(1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL)PROP-2-ENOYL]PIPERAZINE-1-YL}PYRIMIDINE", "inchikey": "AJVJYDCSMXNRGG-BQYQJAHWSA-N", "inchi": "InChI=1S/C25H23N7O/c33-23(30-15-17-31(18-16-30)25-27-11-4-12-28-25)8-7-21-19-32(22-5-2-1-3-6-22)29-24(21)20-9-13-26-14-10-20/h1-14,19H,15-18H2/b8-7+", "smiles": "O=C(\\C=C\\c1cn(nc1c2ccncc2)c3ccccc3)N4CCN(CC4)c5ncccn5"}, {"compound_id": 3259472, "pref_name": "CEDR-8(15)-EN-4-OL", "inchikey": "DJYWGTBEZVORGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3", "smiles": "CC1CCC2C(C)(C)C3CC12CC(O)C3=C"}, {"compound_id": 3216997, "pref_name": "PEROXIDE, BIS(2-METHYL-1-OXOPROPYL)", "inchikey": "RPBWMJBZQXCSFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4/c1-5(2)7(9)11-12-8(10)6(3)4/h5-6H,1-4H3", "smiles": "CC(C)C(=O)OOC(=O)C(C)C"}, {"compound_id": 3202798, "pref_name": "TP_2361", "inchikey": "BAMFFSDSHNMEPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17O4P/c1-12(2)13-8-10-15(11-9-13)19-20(16,17)18-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,16,17)", "smiles": "CC(C)c1ccc(OP(O)(=O)Oc2ccccc2)cc1"}, {"compound_id": 3428413, "pref_name": "TERT-BUTYL 4'-((1-(5-BENZAMIDO-2-(TRIFLUOROMETHYL)PHENYL)-3-BUTYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "JHSYCEYHQGMVCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H37F4N5O6S/c1-5-6-16-33-44-47(31-22-27(19-20-29(31)38(40,41)42)43-34(48)24-12-8-7-9-13-24)36(50)46(33)23-26-18-17-25(21-30(26)39)28-14-10-11-15-32(28)54(51,52)45-35(49)53-37(2,3)4/h7-15,17-22H,5-6,16,23H2,1-4H3,(H,43,48)(H,45,49)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5ccccc5)ccc4C(F)(F)F"}, {"compound_id": 3440578, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(3,5-DIMETHYL-4-(4-(TRIFLUOROMETHOXY)PHENYL)THIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "WULJVWZZSCYEMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClF4N3OS/c1-11-17(13-7-9-14(10-8-13)31-22(25,26)27)12(2)32-19(11)21-28-20(29-30(21)3)18-15(23)5-4-6-16(18)24/h4-10H,1-3H3", "smiles": "Cc1sc(c(C)c1c2ccc(OC(F)(F)F)cc2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3236901, "pref_name": "BENZOIC ACID, 4-BUTYL-, METHYL ESTER", "inchikey": "XJRYQLPELPLPHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h6-9H,3-5H2,1-2H3", "smiles": "CCCCc1ccc(cc1)C(=O)OC"}, {"compound_id": 3251030, "pref_name": "CYCLOHEXENE, 1-ETHOXY-4-(1-ETHOXYETHENYL)-3,3,5,5-TETRAMETHYL-", "inchikey": "FECJTTMWFXVFRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O2/c1-8-17-12(3)14-15(4,5)10-13(18-9-2)11-16(14,6)7/h10,14H,3,8-9,11H2,1-2,4-7H3", "smiles": "CCOC(=C)C1C(C)(C)CC(=CC1(C)C)OCC"}, {"compound_id": 3261128, "pref_name": "ETHANE, 1-CHLORO-1,2-DIFLUORO-", "inchikey": "UOVSDUIHNGNMBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3ClF2/c3-2(5)1-4/h2H,1H2", "smiles": "FCC(F)Cl"}, {"compound_id": 3260511, "pref_name": "(2S-(2ALPHA,4BETA,5ALPHA,6ALPHA))-3,3-DIMETHYL-7-OXO-6-(PHENYLACETAMIDO)-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID 4-OXIDE", "inchikey": "FCZNNHHXCFARDY-SSDBHXGOSA-N", "inchi": "InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12-,14+,24?/m0/s1", "smiles": "CC1(C)[C@@H](N2[C@@H]([C@@H](NC(=O)CC3=CC=CC=C3)C2=O)S1=O)C(O)=O"}, {"compound_id": 3253241, "pref_name": "SEQUOIAFLAVONE", "inchikey": "TYUMAYSMJLPFAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H20O10/c1-39-17-9-20(34)29-23(37)12-26(40-27(29)10-17)15-4-7-19(33)18(8-15)28-21(35)11-22(36)30-24(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3", "smiles": "COc1cc2c(c(O)c1)c(=O)cc(o2)c1cc(c(O)cc1)c1c2oc(cc(=O)c2c(O)cc1O)c1ccc(O)cc1"}, {"compound_id": 3431425, "pref_name": "6-(4-FLUOROPHENYL)-4-(2-PROPOXYETHYL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "UAMMPZAQBXSNGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29FN4O3/c1-2-12-31-15-11-29-23-21(8-7-20(28-23)18-3-5-19(25)6-4-18)27-22(24(29)30)26-16-17-9-13-32-14-10-17/h3-8,17H,2,9-16H2,1H3,(H,26,27)", "smiles": "CCCOCCN1C(=O)C(=Nc2ccc(nc12)c3ccc(F)cc3)NCC4CCOCC4"}, {"compound_id": 3214855, "pref_name": "BENZENESULFONAMIDE, 4-AMINO-2,5-DIMETHOXY-N-METHYL-", "inchikey": "CISVVDNATRQDNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O4S/c1-11-16(12,13)9-5-7(14-2)6(10)4-8(9)15-3/h4-5,11H,10H2,1-3H3", "smiles": "CNS(=O)(=O)c1cc(OC)c(N)cc1OC"}, {"compound_id": 3250052, "pref_name": "2-CHLOROETHANOL", "inchikey": "SZIFAVKTNFCBPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2", "smiles": "OCCCl"}, {"compound_id": 3231092, "pref_name": "4-METHOXY-N-PYRIDIN-3-YL-BENZAMIDE", "inchikey": "UZFNEWHJUPYYSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O2/c1-17-12-6-4-10(5-7-12)13(16)15-11-3-2-8-14-9-11/h2-9H,1H3,(H,15,16)", "smiles": "COC1=CC=C(C=C1)C(=O)NC2=CN=CC=C2"}, {"compound_id": 3215255, "pref_name": "6,8,8-TRIMETHYLNONA-2,5-DIEN-4-ONE", "inchikey": "RRGOJMZSOZFVKM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O/c1-6-7-11(13)8-10(2)9-12(3,4)5/h6-8H,9H2,1-5H3", "smiles": "O=C(C=CC)C=C(C)CC(C)(C)C"}, {"compound_id": 3208797, "pref_name": "PENTADECYL 5-OXO-L-PROLINATE", "inchikey": "LRRMPIXOZBIOGX-SFHVURJKSA-N", "inchi": "InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-20(23)18-15-16-19(22)21-18/h18H,2-17H2,1H3,(H,21,22)/t18-/m1/s1", "smiles": "CCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1"}, {"compound_id": 2126013, "pref_name": "BLONANSERIN", "inchikey": "XVGOZDAJGBALKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3", "smiles": "CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1"}, {"compound_id": 3222170, "pref_name": "COBALT DISTEARATE", "inchikey": "AMFIJXSMYBKJQV-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H36O2.Co/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Co+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3197473, "pref_name": "PROPYL 2,4,5-TRICHLOROPHENOXYACETATE", "inchikey": "KQPZLIOOEZZUFO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11Cl3O3/c1-2-3-16-11(15)6-17-10-5-8(13)7(12)4-9(10)14/h4-5H,2-3,6H2,1H3", "smiles": "O=C(OCCC)COC1=CC(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3453247, "pref_name": "N-(4-BROMOBENZYLIDENE)-3-CYCLOHEXYLPROPIONIC ACID HYDRAZIDE", "inchikey": "SOBIUUPEHIGGEI-PDGQHHTCSA-N", "inchi": "InChI=1S/C16H21BrN2O/c17-15-9-6-14(7-10-15)12-18-19-16(20)11-8-13-4-2-1-3-5-13/h6-7,9-10,12-13H,1-5,8,11H2,(H,19,20)/b18-12-", "smiles": "Brc1ccc(\\C=N/NC(=O)CCC2CCCCC2)cc1"}, {"compound_id": 3449393, "pref_name": "11,12-DIHYDRONOOTKATONE", "inchikey": "GQHRRBIPGXYEFT-JMSVASOKSA-N", "inchi": "InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,10-12H,5-7,9H2,1-4H3/t11-,12-,15+/m1/s1", "smiles": "CC(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1"}, {"compound_id": 2319017, "pref_name": "MEVIDALEN", "inchikey": "XHCSBQBBGNQINS-DOTOQJQBSA-N", "inchi": "InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1", "smiles": "C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl"}, {"compound_id": 3198045, "pref_name": "2-(2-FLUOROPHENYL)-2-(4-FLUOROPHENYL)OXIRANE", "inchikey": "LJDVCWKAVLHZGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F2O/c15-11-7-5-10(6-8-11)14(9-17-14)12-3-1-2-4-13(12)16/h1-8H,9H2", "smiles": "Fc1ccc(cc1)C1(CO1)c1ccccc1F"}, {"compound_id": 3443962, "pref_name": "N-(5-(BENZYLTHIO)-1,3,4-THIADIAZOL-2-YL)-2-PHENYLQUINOLINE-4-CARBOXAMIDE", "inchikey": "GFCMVMGXLNJTLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N4OS2/c30-23(27-24-28-29-25(32-24)31-16-17-9-3-1-4-10-17)20-15-22(18-11-5-2-6-12-18)26-21-14-8-7-13-19(20)21/h1-15H,16H2,(H,27,28,30)", "smiles": "O=C(Nc1nnc(SCc2ccccc2)s1)c3cc(nc4ccccc34)c5ccccc5"}, {"compound_id": 3427028, "pref_name": "ACEPROMAZINE", "inchikey": "NOSIYYJFMPDDSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3", "smiles": "CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(=O)C"}, {"compound_id": 3212239, "pref_name": "BETANIN", "inchikey": "CTMLKIKAUFEMLE-PLJPPVCBNA-N", "inchi": "InChI=1/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/s2", "smiles": "OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(C=CC4=CC(=[NH+][C@@H](C4)C(O)=O)C(O)=O)c3cc2O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3232227, "pref_name": "BUTYL TRIBROMOACETATE", "inchikey": "NZZXSGDOZVVHAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9Br3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3", "smiles": "CCCCOC(=O)C(Br)(Br)Br"}, {"compound_id": 3246461, "pref_name": "2,4,4',6-TETRABROMODIPHENYL ETHER (BDE-75)", "inchikey": "BWCNKMFFUGBFGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4O/c13-7-1-3-9(4-2-7)17-12-10(15)5-8(14)6-11(12)16/h1-6H", "smiles": "BrC1=CC=C(OC2=C(Br)C=C(Br)C=C2Br)C=C1"}, {"compound_id": 3223609, "pref_name": "BENZOIC ACID, 2-[BIS(3,5-DIBROMO-4-HYDROXYPHENYL)METHYL]-, ETHYL ESTER", "inchikey": "KFSRWWJHWXPGQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16Br4O4/c1-2-30-22(29)14-6-4-3-5-13(14)19(11-7-15(23)20(27)16(24)8-11)12-9-17(25)21(28)18(26)10-12/h3-10,19,27-28H,2H2,1H3", "smiles": "CCOC(=O)c1ccccc1C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3443697, "pref_name": "3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-1-((4-BENZYLPIPERAZIN-1-YL)METHYL)-5-CHLOROINDOLIN-2-ONE", "inchikey": "LFGDOHGTYALFBL-ZREQDNEKSA-N", "inchi": "InChI=1S/C34H36ClN7O4/c1-44-28-16-23(17-29(45-2)31(28)46-3)15-24-19-37-34(39-32(24)36)38-30-26-18-25(35)9-10-27(26)42(33(30)43)21-41-13-11-40(12-14-41)20-22-7-5-4-6-8-22/h4-10,16-19H,11-15,20-21H2,1-3H3,(H2,36,37,39)/b38-30-", "smiles": "COc1cc(Cc2cnc(\\N=C\\3/C(=O)N(CN4CCN(Cc5ccccc5)CC4)c6ccc(Cl)cc36)nc2N)cc(OC)c1OC"}, {"compound_id": 3222135, "pref_name": "2-(4-CHLOROPHENYL)BENZIMIDAZOLE", "inchikey": "PTXUJRTVWRYYTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16)", "smiles": "Clc1ccc(cc1)-c1nc2ccccc2[nH]1"}, {"compound_id": 3243424, "pref_name": "2,2'-[BUTYLIDENEBIS(OXYMETHYLENE)]BISFURAN", "inchikey": "IQTWUJXJPBSQDG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O4/c1-2-5-14(17-10-12-6-3-8-15-12)18-11-13-7-4-9-16-13/h3-4,6-9,14H,2,5,10-11H2,1H3", "smiles": "O1C=CC=C1COC(OCC=2OC=CC2)CCC"}, {"compound_id": 3258073, "pref_name": "N-(4-PHENYL-4-PIPERIDYLMETHYL)FORMAMIDE", "inchikey": "SRILTGVFXCDKLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O/c16-11-15-10-13(6-8-14-9-7-13)12-4-2-1-3-5-12/h1-5,11,14H,6-10H2,(H,15,16)", "smiles": "O=CNCC1(CCNCC1)c1ccccc1"}, {"compound_id": 3251548, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-[[[[5-[[[2-[ETHYL[(PENTADECAFLUOROHEPTYL)SULFONYL]AMINO]ETHOXY]CARBONYL]AMINO]-2-METHYLPHENYL]AMINO]CARBONYL]OXY]PROPYL ESTER", "inchikey": "RPJIZRHOCVMSSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28F15N3O8S/c1-6-45(54(49,50)27(41,42)25(36,37)23(32,33)21(28,29)22(30,31)24(34,35)26(38,39)40)9-10-51-19(47)43-16-8-7-14(4)17(11-16)44-20(48)53-15(5)12-52-18(46)13(2)3/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,43,47)(H,44,48)", "smiles": "[H]N(C(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(N([H])C(=O)OC(C)COC(=O)C(C)=C)=C(C)C=C1"}, {"compound_id": 3200225, "pref_name": "2,4-DIMETHYLDIFENYLSULFON", "inchikey": "ITAJGXLAYACITF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2S/c1-11-7-9-13(10-8-11)17(15,16)14-6-4-3-5-12(14)2/h3-10H,1-2H3", "smiles": "Cc1ccc(cc1)[S](=O)(=O)c2ccccc2C"}, {"compound_id": 3254244, "pref_name": "1-(1-ETHOXYETHOXY)-2-METHYLPROPANE", "inchikey": "YEKSEJHZJGHKBN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O2/c1-5-9-8(4)10-6-7(2)3/h7-8H,5-6H2,1-4H3", "smiles": "O(CC)C(OCC(C)C)C"}, {"compound_id": 3441164, "pref_name": "6-CHLORO-2-(PYRIDIN-2-YL)CHROMAN-4-ONE", "inchikey": "BPJWPMSDCWFDPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO2/c15-9-4-5-13-10(7-9)12(17)8-14(18-13)11-3-1-2-6-16-11/h1-7,14H,8H2", "smiles": "Clc1ccc2OC(CC(=O)c2c1)c3ccccn3"}, {"compound_id": 3441020, "pref_name": "METHYL 3-(4-AMINOPHENYL)PROPANOATE", "inchikey": "LXHNQRGWWMORLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,4,7,11H2,1H3", "smiles": "COC(=O)CCc1ccc(N)cc1"}, {"compound_id": 3436539, "pref_name": "2-(DIPENTYLAMINO)-N-(3-MERCAPTO-5-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOL-4-YL)ACETAMIDE", "inchikey": "YNWSTZZVWJPRMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33N5O2S/c1-4-6-8-14-25(15-9-7-5-2)16-19(27)24-26-20(22-23-21(26)29)17-10-12-18(28-3)13-11-17/h10-13H,4-9,14-16H2,1-3H3,(H,23,29)(H,24,27)", "smiles": "CCCCCN(CCCCC)CC(=O)Nn1c(S)nnc1c2ccc(OC)cc2"}, {"compound_id": 3455415, "pref_name": "2-HEXYL-4-(PIPERIDIN-1-YLMETHYL)-6-PROPOXY-2H-PYRAN-3(6H)-ONE", "inchikey": "ZNDLHXWTCKUNEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35NO3/c1-3-5-6-8-11-18-20(22)17(15-19(24-18)23-14-4-2)16-21-12-9-7-10-13-21/h15,18-19H,3-14,16H2,1-2H3", "smiles": "CCCCCCC1OC(OCCC)C=C(CN2CCCCC2)C1=O"}, {"compound_id": 3210166, "pref_name": "MOTAPIZONE", "inchikey": "XECWTWJGGBJRIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4OS/c1-8-4-11(17)14-15-12(8)10-5-9(6-18-10)16-3-2-13-7-16/h2-3,5-8,12H,4H2,1H3", "smiles": "CC1CC(=O)NN=C1c2scc(c2)n3ccnc3"}, {"compound_id": 3235879, "pref_name": "N-DEMETHYLDROLOXIFENE", "inchikey": "QPHNKIXIKDPNDI-OCOZRVBESA-N", "inchi": "InChI=1S/C25H27NO2/c1-3-24(19-8-5-4-6-9-19)25(21-10-7-11-22(27)18-21)20-12-14-23(15-13-20)28-17-16-26-2/h4-15,18,26-27H,3,16-17H2,1-2H3/b25-24+", "smiles": "CC/C(=C(/c1ccc(cc1)OCCNC)c1cccc(c1)O)/c1ccccc1"}, {"compound_id": 3209385, "pref_name": "HYPOGLYCINE A", "inchikey": "OOJZCXFXPZGUBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)", "smiles": "C=C1CC1CC(C(=O)O)N"}, {"compound_id": 3435613, "pref_name": "(E)-METHYL 2-(2-((3-(3,4-DIMETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "LBVFOJZDVQYSCR-XTCLZLMSSA-N", "inchi": "InChI=1S/C24H27N3O4/c1-15-11-12-18(13-16(15)2)21-17(3)23(27(4)25-21)31-14-19-9-7-8-10-20(19)22(26-30-6)24(28)29-5/h7-13H,14H2,1-6H3/b26-22+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(C)c(C)c3"}, {"compound_id": 3206906, "pref_name": "BENZOIC ACID, 2,5-DICHLORO-3-NITRO-, METHYL ESTER", "inchikey": "BHIJMLGSGLWEIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2NO4/c1-15-8(12)5-2-4(9)3-6(7(5)10)11(13)14/h2-3H,1H3", "smiles": "COC(=O)c1c(Cl)c(cc(Cl)c1)[N+](=O)[O-]"}, {"compound_id": 3257866, "pref_name": "[D-ASP3]MC-RY", "inchikey": "AKRUYPJUAZTDLQ-XAIZWMDNSA-N", "inchi": "InChI=1S/C51H70N10O13/c1-28(24-29(2)41(74-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(65)59-38(49(70)71)21-22-43(64)61(6)32(5)46(67)55-31(4)45(66)58-37(14-11-23-54-51(52)53)47(68)60-40(50(72)73)27-42(63)56-39(48(69)57-36)25-34-16-18-35(62)19-17-34/h8-10,12-13,15-20,24,29-31,36-41,62H,5,11,14,21-23,25-27H2,1-4,6-7H3,(H,55,67)(H,56,63)(H,57,69)(H,58,66)(H,59,65)(H,60,68)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CC3=CC=C(O)C=C3)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3203573, "pref_name": "2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1-CARBOXYLIC ACID", "inchikey": "DSXREEOZPPFGJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-7-5-4-6-10(2,3)8(7)9(11)12/h5,8H,4,6H2,1-3H3,(H,11,12)", "smiles": "O=C(O)C1C(=CCCC1(C)C)C"}, {"compound_id": 3201841, "pref_name": "2-PROPENOIC ACID, 3-(2-FURANYL)-, 2-METHYLPROPYL ESTER", "inchikey": "MXXZZSWRRDGWLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-7,9H,8H2,1-2H3/b6-5+", "smiles": "CC(C)COC(=O)/C=C/c1ccco1"}, {"compound_id": 3438371, "pref_name": "7,4'-DI-O-ALLYLISOXANTHOHUMOL", "inchikey": "HLTOUINQXAHFML-QHCPKHFHSA-N", "inchi": "InChI=1S/C27H30O5/c1-6-14-30-20-11-9-19(10-12-20)23-16-22(28)26-25(29-5)17-24(31-15-7-2)21(27(26)32-23)13-8-18(3)4/h6-12,17,23H,1-2,13-16H2,3-5H3/t23-/m0/s1", "smiles": "COc1cc(OCC=C)c(CC=C(C)C)c2O[C@@H](CC(=O)c12)c3ccc(OCC=C)cc3"}, {"compound_id": 2324160, "pref_name": "OXYCODONE", "inchikey": "BRUQQQPBMZOVGD-XFKAJCMBSA-N", "inchi": "InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1", "smiles": "COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314"}, {"compound_id": 3431179, "pref_name": "CHROMENE", "inchikey": "IHRUERBZEZCICE-GQCTYLIASA-N", "inchi": "InChI=1S/C14H14O3/c1-14(2)8-7-11-9-10(4-6-13(15)16)3-5-12(11)17-14/h3-9H,1-2H3,(H,15,16)/b6-4+", "smiles": "CC1(C)Oc2ccc(\\C=C\\C(=O)O)cc2C=C1"}, {"compound_id": 3260427, "pref_name": "5-(ETHYLTHIO)-N-METHYL-1,3,4-THIADIAZOL-2-AMINE", "inchikey": "TVHNTVGLNZZCBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3S2/c1-3-9-5-8-7-4(6-2)10-5/h3H2,1-2H3,(H,6,7)", "smiles": "CCSc1nnc(NC)s1"}, {"compound_id": 3223888, "pref_name": "1-(3,5-DIFLUOROPHENYL)PROPAN-1-ONE", "inchikey": "FVDQWXARVQADKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8F2O/c1-2-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3", "smiles": "CCC(=O)c1cc(F)cc(F)c1"}, {"compound_id": 3427324, "pref_name": "N-METHOXY-2-OXO-2-(PYRIDIN-3-YLMETHYLAMINO)ACETIMIDOYL CYANIDE ", "inchikey": "DFGJGZIYCNUBDO-NTEUORMPSA-N", "inchi": "InChI=1S/C10H10N4O2/c1-16-14-9(5-11)10(15)13-7-8-3-2-4-12-6-8/h2-4,6H,7H2,1H3,(H,13,15)/b14-9+", "smiles": "CO\\N=C(/C#N)\\C(=O)NCc1cccnc1"}, {"compound_id": 3446736, "pref_name": "MUNRONIAMIDE", "inchikey": "USEFZMBCGFCDMO-PNBNEUEUSA-N", "inchi": "InChI=1S/C31H39N3O9/c1-15-24-25(41-22(37)7-10-29(24,5)19-14-23(38)43-28(19,3)4)26(40-16(2)35)30(6)18(13-20-31(15,30)42-20)17-9-12-34(27(17)39)21(36)8-11-33-32/h7,9-10,18-20,24-26,33H,1,8,11-14,32H2,2-6H3/t18-,19-,20+,24+,25+,26-,29-,30+,31+/m0/s1", "smiles": "CC(=O)O[C@H]1[C@@H]2OC(=O)C=C[C@@](C)([C@H]3CC(=O)OC3(C)C)[C@@H]2C(=C)[C@@]45O[C@@H]4C[C@@H](C6=CCN(C(=O)CCNN)C6=O)[C@]15C"}, {"compound_id": 3225765, "pref_name": "CIS-2-VINYL-1,3-DIOXAN-5-OL", "inchikey": "RCORSHSFJCXHTF-OLQVQODUSA-N", "inchi": "InChI=1/C6H10O3/c1-2-6-8-3-5(7)4-9-6/h2,5-7H,1,3-4H2", "smiles": "OC1COC(OC1)C=C"}, {"compound_id": 3241400, "pref_name": "2-CYCLOHEXENE-1-CARBOXYLIC ACID, 2-METHYL-4-OXO-6-PENTYL-, ETHYL ESTER", "inchikey": "ZJLHQWGPVWXKME-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O3/c1-4-6-7-8-12-10-13(16)9-11(3)14(12)15(17)18-5-2/h9,12,14H,4-8,10H2,1-3H3", "smiles": "CCCCCC1CC(=O)C=C(C)C1C(=O)OCC"}, {"compound_id": 3200858, "pref_name": "2-IODO-4-NITROANISOLE", "inchikey": "KBQBNJHOTNIGDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6INO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3", "smiles": "COc1c(I)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3236517, "pref_name": "NICOTINANILIDE", "inchikey": "NYQXIOZBHWFCBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11/h1-9H,(H,14,15)", "smiles": "O=C(Nc1ccccc1)c1cccnc1"}, {"compound_id": 3197711, "pref_name": "N-(5-HYDROXY-2-METHYLPHENYL)ACETAMIDE", "inchikey": "MHQYNOHBRKPLGX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO2/c1-6-3-4-8(12)5-9(6)10-7(2)11/h3-5,12H,1-2H3,(H,10,11)", "smiles": "O=C(NC1=CC(O)=CC=C1C)C"}, {"compound_id": 3448953, "pref_name": "2-ALLYL-4-METHOXY-1-PROPOXYBENZENE", "inchikey": "MYLHDTVPIBYRAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-4-6-11-10-12(14-3)7-8-13(11)15-9-5-2/h4,7-8,10H,1,5-6,9H2,2-3H3", "smiles": "CCCOc1ccc(OC)cc1CC=C"}, {"compound_id": 3428656, "pref_name": "PHOSPHINOTHRICIN", "inchikey": "IAJOBQBIJHVGMQ-BYPYZUCNSA-N", "inchi": "InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1", "smiles": "CP(=O)(O)CC[C@H](N)C(=O)O"}, {"compound_id": 3222408, "pref_name": "1-FLUOROHEXANE", "inchikey": "OFERIJCSHDJMSA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13F/c1-2-3-4-5-6-7/h2-6H2,1H3", "smiles": "FCCCCCC"}, {"compound_id": 3442465, "pref_name": "ETHYL 3-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-7-(METHYLTHIO)-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "FOSWOPRHUHGGOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2F3N5O3S/c1-3-28-13(26)9-11-21-23-24(14(27)25(11)22-12(9)29-2)10-7(16)4-6(5-8(10)17)15(18,19)20/h4-5H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(SC)nn2C(=O)N(N=Nc12)c3c(Cl)cc(cc3Cl)C(F)(F)F"}, {"compound_id": 3220160, "pref_name": "NUPHAROLUTINE", "inchikey": "DZKOJPWTBVWCGX-UQOMUDLDSA-N", "smiles": "C[C@@H]1CC[C@H](N2[C@H]1CC[C@@](C2)(C)O)C3=COC=C3"}, {"compound_id": 3428829, "pref_name": "N-[4-(3-BUTYL-5-PHENYL-[1,2,4]TRIAZOL-4-YLMETHYL)-PHENYL]-PHTHALAMIC ACID ", "inchikey": "HCTHXJCYZVTVII-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O3/c1-2-3-13-24-29-30-25(20-9-5-4-6-10-20)31(24)18-19-14-16-21(17-15-19)28-26(32)22-11-7-8-12-23(22)27(33)34/h4-12,14-17H,2-3,13,18H2,1H3,(H,28,32)(H,33,34)", "smiles": "CCCCc1nnc(c2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3434980, "pref_name": "2-[(2,4-DICHLOROPHENOXY)ACETOXY](ISO-PROPYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "XSUZJONAWPQWCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23Cl2O6P/c1-11(2)16(26(21)23-9-17(3,4)10-24-26)25-15(20)8-22-14-6-5-12(18)7-13(14)19/h5-7,11,16H,8-10H2,1-4H3", "smiles": "CC(C)C(OC(=O)COc1ccc(Cl)cc1Cl)P2(=O)OCC(C)(C)CO2"}, {"compound_id": 3258339, "pref_name": "PENTYL ETHER", "inchikey": "AOPDRZXCEAKHHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCCOCCCCC"}, {"compound_id": 3255675, "pref_name": "METHOXYFENOZIDE", "inchikey": "QCAWEPFNJXQPAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)", "smiles": "O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C"}, {"compound_id": 3218812, "pref_name": "7-(2-CHLOROPHENYL)-4-ETHYL-13-METHYL-3-THIA-1,8,11,12-TETRAZATRICYCLO[8.3.0.02,6]TRIDECA-2(6),4,7,10,12-PENTAEN-9-OL", "inchikey": "AUGPQGAHOGVIOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN4OS/c1-3-10-8-12-14(11-6-4-5-7-13(11)18)19-16(23)15-21-20-9(2)22(15)17(12)24-10/h4-8,16,23H,3H2,1-2H3", "smiles": "CCc1cc2C(=NC(c3nnc(C)n3c2s1)O)c1ccccc1Cl"}, {"compound_id": 3252439, "pref_name": "(2-HYDROXYETHYL)METHYLBIS[2-(OLEOYLOXY)ETHYL]AMMONIUM METHYL SULPHATE", "inchikey": "LEEPBJHNOBBYOU-YIQDKWKASA-M", "inchi": "InChI=1/C43H82NO5.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21,45H,4-17,22-41H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=C(OCC[N+](C)(CCO)CCOC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC.O=S(=O)([O-])OC"}, {"compound_id": 3218657, "pref_name": "1-BENZYL-4-PHENYLPIPERIDINE-4-METHYLAMINE", "inchikey": "KNLXJOKXXMNECJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2/c1-3-7-17(8-4-1)15-21-16-19(11-13-20-14-12-19)18-9-5-2-6-10-18/h1-10,20-21H,11-16H2", "smiles": "C(NCC1(CCNCC1)c1ccccc1)c1ccccc1"}, {"compound_id": 3427154, "pref_name": "METHYL 1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-5-CHLORO-1H-BENZO[D]IMIDAZOLE-7-CARBOXYLATE ", "inchikey": "JQFOWEPKMNLUHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25ClN6O2/c1-3-4-9-24-29-23-15-19(28)14-22(27(35)36-2)25(23)34(24)16-17-10-12-18(13-11-17)20-7-5-6-8-21(20)26-30-32-33-31-26/h5-8,10-15H,3-4,9,16H2,1-2H3,(H,30,31,32,33)", "smiles": "CCCCc1nc2cc(Cl)cc(C(=O)OC)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3433355, "pref_name": "(2-CHLOROPHENYL)(DIETHOXYPHOSPHORYL)METHYL 2-(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "DKHLPYLGAWVKPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20Cl3O6P/c1-3-26-29(24,27-4-2)19(14-7-5-6-8-15(14)21)28-18(23)12-25-17-10-9-13(20)11-16(17)22/h5-11,19H,3-4,12H2,1-2H3", "smiles": "CCOP(=O)(OCC)C(OC(=O)COc1ccc(Cl)cc1Cl)c2ccccc2Cl"}, {"compound_id": 3207624, "pref_name": "TRIMETHOXY[3-(1,1,2,2-TETRAFLUOROETHOXY)PROPYL]SILANE", "inchikey": "XUOZHRJNKBRTEC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16F4O4Si/c1-13-17(14-2,15-3)6-4-5-16-8(11,12)7(9)10/h7H,4-6H2,1-3H3", "smiles": "FC(F)C(F)(F)OCCC[Si](OC)(OC)OC"}, {"compound_id": 3212698, "pref_name": "2,2',3,4,4',5'-HEXABROMODIPHENYL ETHER (BDE138)", "inchikey": "IZFQCEZFGCMHOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6O/c13-5-1-2-9(12(18)11(5)17)19-10-4-7(15)6(14)3-8(10)16/h1-4H", "smiles": "Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1Br"}, {"compound_id": 3457718, "pref_name": "6-(CYCLOHEXYLMETHOXY)-5-(THIOPHEN-2-YL)PYRIMIDINE-2,4-DIAMINE", "inchikey": "OFKPMGDHQHRJSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N4OS/c16-13-12(11-7-4-8-21-11)14(19-15(17)18-13)20-9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H4,16,17,18,19)", "smiles": "Nc1nc(N)c(c(OCC2CCCCC2)n1)c3cccs3"}, {"compound_id": 3238564, "pref_name": "DIETHYL[2-(METHACRYLOYLOXY)ETHYL]TETRADECYLAMMONIUM BROMIDE", "inchikey": "DCJUIBDMRSNSFJ-UHFFFAOYSA-M", "inchi": "InChI=1/C24H48NO2.BrH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-25(7-2,8-3)21-22-27-24(26)23(4)5;/h4,6-22H2,1-3,5H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(OCC[N+](CC)(CC)CCCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3431886, "pref_name": "N-(4-(4-AMINO-1-(1'-ISOPROPYL-1,4'-BIPIPERIDIN-4-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "HKJUUPKKOAGVDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H36ClN9O/c1-19(2)39-14-10-22(11-15-39)40-16-12-23(13-17-40)41-30-26(29(33)34-18-35-30)27(38-41)20-6-8-21(9-7-20)36-31-37-25-5-3-4-24(32)28(25)42-31/h3-9,18-19,22-23H,10-17H2,1-2H3,(H,36,37)(H2,33,34,35)", "smiles": "CC(C)N1CCC(CC1)N2CCC(CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)cc4)c7c(N)ncnc37"}, {"compound_id": 3262461, "pref_name": "MAGNESIUM DISTEARATE", "inchikey": "HQKMJHAJHXVSDF-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H36O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2", "smiles": "[Mg+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3251811, "pref_name": "VALSPODAR", "inchikey": "YJDYDFNKCBANTM-QCWCSKBGSA-N", "inchi": "InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1", "smiles": "C/C=C/C[C@@H](C)C(=O)[C@H]1C(=N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=N[C@@H](C)C(=N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C)O)O)O)O"}, {"compound_id": 2124768, "pref_name": "NICLOSAMIDE", "inchikey": "RJMUSRYZPJIFPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)", "smiles": "O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O"}, {"compound_id": 3206203, "pref_name": "2-PROPANAMINE, N-(PHENYLMETHYLENE)-", "inchikey": "GVDZNWFGNHAZCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-9H,1-2H3/b11-8-", "smiles": "CC(C)N=Cc1ccccc1"}, {"compound_id": 3459802, "pref_name": "6-(3-METHOXYPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "QTNIKBADEVDGPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O4/c1-24-14-4-2-3-12(9-14)16-10-15(18-17(21)19-16)11-5-7-13(8-6-11)20(22)23/h2-9,16H,10H2,1H3,(H,19,21)", "smiles": "COc1cccc(c1)C2CC(=NC(=O)N2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3254191, "pref_name": "17A-HYDROXYPREGN-4-ENE-3,20-DIONE", "inchikey": "DBPWSSGDRRHUNT-SJFWLOONSA-N", "inchi": "InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21-/m1/s1", "smiles": "CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3246917, "pref_name": "4-PROPYLCYCLOHEXYL [TRANS(TRANS)]-4-(4-PROPYLCYCLOHEXYL)BENZOATE", "inchikey": "DABPIGVWYIYREQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H38O2/c1-3-5-19-7-11-21(12-8-19)22-13-15-23(16-14-22)25(26)27-24-17-9-20(6-4-2)10-18-24/h13-16,19-21,24H,3-12,17-18H2,1-2H3", "smiles": "CCCC1CCC(CC1)OC(=O)c2ccc(cc2)C3CCC(CCC)CC3"}, {"compound_id": 3223197, "pref_name": "MANGANESE(II) BIS(2-NAPHTHOATE)", "inchikey": "SGGOJYZMTYGPCH-UHFFFAOYSA-L", "inchi": "InChI=1S/2C11H8O2.Mn/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2", "smiles": "[Mn++].[O-]C(=O)C1=CC=C2C=CC=CC2=C1.[O-]C(=O)C1=CC=C2C=CC=CC2=C1"}, {"compound_id": 3217485, "pref_name": "2-[2-(2,3-DIHYDRO-1,5-DIMETHYL-3-OXO-2-PHENYL-1H-PYRAZOL-4-YL)-3-(3,6-DIMETHYL-3H-BENZOXAZOL-2-YLIDENE)PROP-1-ENYL]-3,6-DIMETHYLBENZOXAZOLIUM IODIDE", "inchikey": "GPVYQDNKNPIAPF-UHFFFAOYSA-M", "inchi": "InChI=1/C32H31N4O3.HI/c1-20-12-14-25-27(16-20)38-29(33(25)4)18-23(19-30-34(5)26-15-13-21(2)17-28(26)39-30)31-22(3)35(6)36(32(31)37)24-10-8-7-9-11-24;/h7-19H,1-6H3;1H/q+1;/p-1", "smiles": "[I-].O=C1C(C(C=C2OC3=CC(=CC=C3N2C)C)=CC=4OC=5C=C(C=CC5[N+]4C)C)=C(N(N1C=6C=CC=CC6)C)C"}, {"compound_id": 3233107, "pref_name": "HEXYL PIVALATE", "inchikey": "RQSINLZXJXXKOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-5-6-7-8-9-13-10(12)11(2,3)4/h5-9H2,1-4H3", "smiles": "CCCCCCOC(=O)C(C)(C)C"}, {"compound_id": 3260724, "pref_name": "9-OCTADECENOIC ACID, 2,3-DIHYDROXYPROPYL ESTER", "inchikey": "RZRNAYUHWVFMIP-MDZDMXLPSA-N", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O"}, {"compound_id": 3438990, "pref_name": "4-(4-(4-AMINOPHENYL)-6-(4-HYDROXY-3-METHOXYPHENYL)-1,6-DIHYDROPYRIMIDIN-2YLTHIO)BUTANENITRILE", "inchikey": "BEQJLLXSZRQBQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O2S/c1-27-20-12-15(6-9-19(20)26)18-13-17(14-4-7-16(23)8-5-14)24-21(25-18)28-11-3-2-10-22/h4-9,12-13,18,26H,2-3,11,23H2,1H3,(H,24,25)", "smiles": "COc1cc(ccc1O)C2NC(=NC(=C2)c3ccc(N)cc3)SCCCC#N"}, {"compound_id": 3245950, "pref_name": "BREVETOXIN 6", "inchikey": "XXPMBLWPRXRSBN-BZOZQHOFSA-N", "inchi": "InChI=1S/C50H70O15/c1-23(22-51)11-26-14-35(52)50(8)39(54-26)16-29-30(62-50)15-31-44(59-29)45-34(60-45)20-48(6)40(57-31)21-49(7)38(63-48)18-37-46(4,65-49)10-9-27-42(61-37)24(2)12-28-33(55-27)19-47(5)36(56-28)17-32-43(64-47)25(3)13-41(53)58-32/h13,22,24,26-40,42-45,52H,1,9-12,14-21H2,2-8H3/t24-,26-,27?,28?,29?,30?,31?,32?,33?,34?,35+,36?,37?,38?,39?,40?,42?,43?,44?,45?,46-,47+,48+,49+,50+/m1/s1", "smiles": "C[C@@H]1CC2C(C[C@]3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7[C@](CC8[C@@](O7)(CC9C(O9)C1C(O8)CC2C(O1)CC1[C@@](O2)([C@H](C[C@H](O1)CC(=C)C=O)O)C)C)(O[C@@]6(CC5)C)C"}, {"compound_id": 3218659, "pref_name": "(2S)-2-AMINO-5-[[(2R)-1-(CARBOXYMETHYLAMINO)-3-[[(3R,4R,7S)-4-HYDROXY-11-METHOXY-16,18-DIOXO-6,8,19-TRIOXAPENTACYCLO[10.7.0.02,9.03,7.013,17]NONADECA-1,9,11,13(17)-TETRAEN-5-YL]SULFANYL]-1-OXOPROPAN-2-YL]AMINO]-5-OXOPENTANOIC ACID", "inchikey": "LYDBAPNRLUDIAS-QTRMHHBKSA-N", "inchi": "InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27?/m0/s1", "smiles": "COc1cc2c([C@@H]3[C@H](C(O[C@@H]3O2)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O)c2c1c1CCC(=O)c1c(=O)o2"}, {"compound_id": 3217560, "pref_name": "ETHYL 3-NITROCINNAMATE", "inchikey": "QZEPRSLOWNHADS-VOTSOKGWSA-N", "inchi": "InChI=1/C11H11NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3", "smiles": "O=C(OCC)C=CC1=CC=CC(=C1)[N+](=O)[O-]"}, {"compound_id": 3210548, "pref_name": "A-HYDROXYFURAN-2-ACETIC ACID", "inchikey": "RTLDJXGEOSVJEX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6O4/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5,7H,(H,8,9)", "smiles": "O=C(O)C(O)C=1OC=CC1"}, {"compound_id": 3438258, "pref_name": "2-(N-4-METHOXY-PHENYL)-1,3,2-OXAZAPHOSPHORINANE-2-OXIDE", "inchikey": "FCGWGKLTFFRPPL-UHFFFAOYSA-N", 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"inchikey": "KMSXNTKLHGLTFH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h6-8,10-12H,2-5,9H2,1H3", "smiles": "N(=CCCCCCC)C=1C=CC=CC1"}, {"compound_id": 3228370, "pref_name": "6 - [(6 - AMINO - 1 - OXOHEXYL)AMINO] - HEXANOIC ACID", "inchikey": "IWENLYKHSZCPRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)", "smiles": "NCCCCCC(=O)NCCCCCC(O)=O"}, {"compound_id": 3210129, "pref_name": "1-(BUTYLAMINO)-4-HYDROXYANTHRAQUINONE", "inchikey": "MLZFWBQTQKBDSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO3/c1-2-3-10-19-13-8-9-14(20)16-15(13)17(21)11-6-4-5-7-12(11)18(16)22/h4-9,19-20H,2-3,10H2,1H3", "smiles": "CCCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1"}, {"compound_id": 3214368, "pref_name": "6-PHOSPHONOGLUCONO-DELTA-LACTONE", "inchikey": "IJOJIVNDFQSGAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)", "smiles": 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"InChI=1S/C22H21F3N2O6/c1-13(2)31-18(21(28)29)11-14-3-7-16(8-4-14)30-12-19-26-20(33-27-19)15-5-9-17(10-6-15)32-22(23,24)25/h3-10,13,18H,11-12H2,1-2H3,(H,28,29)", "smiles": "CC(C)OC(Cc1ccc(OCc2noc(n2)c3ccc(OC(F)(F)F)cc3)cc1)C(=O)O"}, {"compound_id": 3430858, "pref_name": "4',7-DIMETHOXY-5-HYDROXYGENISTEIN", "inchikey": "DQNLRFRBAWCJHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-12(21-2)7-14(18)16(15)17(13)19/h3-9,18H,1-2H3", "smiles": "COc1ccc(cc1)C2=COc3cc(OC)cc(O)c3C2=O"}, {"compound_id": 3238102, "pref_name": "(METHYLPHENOXY)TOLUENESULPHONIC ACID", "inchikey": "QMHIWMQZSCWVCR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O4S/c1-10-6-3-4-8-12(10)18-13-9-5-7-11(2)14(13)19(15,16)17/h3-9H,1-2H3,(H,15,16,17)", "smiles": "O=S(=O)(O)C=1C(OC=2C=CC=CC2C)=CC=CC1C"}, {"compound_id": 3247455, "pref_name": "2-CYANO-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "VFDUTASVNHKUJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O2/c1-14-9-4-2-8(3-5-9)12-10(13)6-7-11/h2-5H,6H2,1H3,(H,12,13)", "smiles": "COc1ccc(NC(=O)CC#N)cc1"}, {"compound_id": 3198486, "pref_name": "2-FLUORO-1-PHENYLETHAN-1-ONE", "inchikey": "YOMBUJAFGMOIGS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7FO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "O=C(C=1C=CC=CC1)CF"}, {"compound_id": 3199568, "pref_name": "TP_2472", "inchikey": "AWCJLIRCDPROET-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O2/c1-15-12-17(14-19-8-5-9-20(22)21(19)23)10-11-18(15)13-16-6-3-2-4-7-16/h2-12,22-23H,13-14H2,1H3", "smiles": "Cc1cc(Cc2cccc(O)c2O)ccc1Cc1ccccc1"}, {"compound_id": 3230635, "pref_name": "1,3:2,4-BIS-O-[(4-METHYLPHENYL)METHYLENE]HEXITOL", "inchikey": "LQAFKEDMOAMGAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)21-25-12-18-20(28-21)19(17(24)11-23)27-22(26-18)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3", "smiles": "C1(=CC=C(C=C1)C1OC(C2C(O1)COC(O2)C2=CC=C(C=C2)C)C(CO)O)C"}, {"compound_id": 3459716, "pref_name": "N'-(3-METHOXYBENZYLIDENE)-2-(METHYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "QTOFBALUSHBSNA-VCHYOVAHSA-N", "inchi": "InChI=1S/C15H16N4O2/c1-16-14-13(7-4-8-17-14)15(20)19-18-10-11-5-3-6-12(9-11)21-2/h3-10H,1-2H3,(H,16,17)(H,19,20)/b18-10+", "smiles": "CNc1ncccc1C(=O)N\\N=C\\c2cccc(OC)c2"}, {"compound_id": 3234683, "pref_name": "(3R-TRANS)-3-METHYL-6-(1-METHYLVINYL)CYCLOHEXENE", "inchikey": "TWCNAXRPQBLSNO-UWVGGRQHSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10-/m0/s1", "smiles": "C[C@@H]1CC[C@H](C=C1)C(=C)C"}, {"compound_id": 2123912, "pref_name": "ETHACRYNATE SODIUM", "inchikey": "CWCSCNSKBSCYCS-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H12Cl2O4.Na/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17;/h4-5H,2-3,6H2,1H3,(H,16,17);/q;+1/p-1", "smiles": "C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl.[Na+]"}, {"compound_id": 3449220, "pref_name": "3-METHYL-2-[1(Z)-1-NONENYL]-4-HYDROXY-QUINOLIN", "inchikey": "DTHMJVVSQWVYNV-LCYFTJDESA-N", "inchi": "InChI=1S/C19H25NO/c1-3-4-5-6-7-8-9-13-17-15(2)19(21)16-12-10-11-14-18(16)20-17/h9-14H,3-8H2,1-2H3,(H,20,21)/b13-9-", "smiles": "CCCCCCC\\C=C/c1nc2ccccc2c(O)c1C"}, {"compound_id": 3208369, "pref_name": "OCTACHLOROCYCLOPENTANE", "inchikey": "MDNRRDNDZIOCBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2Cl8/c6-1-3(8,9)2(7)5(12,13)4(1,10)11/h1-2H", "smiles": "ClC1C(Cl)(Cl)C(Cl)C(Cl)(Cl)C1(Cl)Cl"}, {"compound_id": 3255651, "pref_name": "1-(2,4-BIS(ISOPROPYL)PHENYL)BUTANE-1,3-DIONE", "inchikey": "GRBRKEAQOBQUOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O2/c1-10(2)13-6-7-14(15(9-13)11(3)4)16(18)8-12(5)17/h6-7,9-11H,8H2,1-5H3", "smiles": "CC(C)c1cc(C(C)C)c(cc1)C(=O)CC(=O)C"}, {"compound_id": 2324636, "pref_name": "OMEGA-3-PENTAENOIC ACIDS", "inchikey": "MSHVEAAKYBMOTM-VVUKEZRKSA-N", "inchi": "InChI=1S/C22H34O2.C21H32O2.C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b3*4-3+,7-6+,10-9+,13-12+,16-15+", "smiles": "CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O.CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O.CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O"}, {"compound_id": 3199567, "pref_name": "BENZOIC ACID, 4-(DIMETHOXYMETHYL)-, METHYL ESTER", "inchikey": "YUTFBICAYRWLGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-13-10(12)8-4-6-9(7-5-8)11(14-2)15-3/h4-7,11H,1-3H3", "smiles": "COC(OC)c1ccc(cc1)C(=O)OC"}, {"compound_id": 3249098, "pref_name": "2-[[1-(BENZYL)-4-PIPERIDYL]AMINO]BUTYRIC ACID", "inchikey": "VAKUUPZGMCTDKA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24N2O2/c1-2-15(16(19)20)17-14-8-10-18(11-9-14)12-13-6-4-3-5-7-13/h3-7,14-15,17H,2,8-12H2,1H3,(H,19,20)", "smiles": "O=C(O)C(NC1CCN(CC=2C=CC=CC2)CC1)CC"}, {"compound_id": 3259067, "pref_name": "2-HYDROXY-6-METHYLPYRIDINE-3-CARBOXYLIC ACID", "inchikey": "XRIHTJYXIHOBDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)", "smiles": "Cc1ccc(C(=O)[O-])c(=O)[nH]1"}, {"compound_id": 3225016, "pref_name": "C13-ALKYL TRIMETHYL AMMONIUM", "inchikey": "CUHTWKRYGOJCEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H36N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)4/h5-16H2,1-4H3/q+1", "smiles": "C(CCCC[N+](C)(C)C)CCCCCCCC"}, {"compound_id": 3240227, "pref_name": "4,4'-[2,2,2-TRIFLUORO-1-(TRIFLUOROMETHYL)ETHYLIDENE]DIPHTHALIC ANHYDRIDE", "inchikey": "QHHKLPCQTTWFSS-UHFFFAOYSA-N", "inchi": "InChI=1/C19H6F6O6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27/h1-6H", "smiles": "O=C1OC(=O)C2=CC(=CC=C12)C(C3=CC=C4C(=O)OC(=O)C4=C3)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3210835, "pref_name": "HYDROXYCODEINONE", "inchikey": "YYCRAERBSFHMPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3", "smiles": "COc1ccc2CC3N(C)CCC45C(Oc1c24)C(=O)C=CC35O"}, {"compound_id": 3194060, "pref_name": "2,2,2-TRIFLUORO-1-[4-(MORPHOLIN-4-YL)PHENYL]ETHAN-1-ONE", "inchikey": "URGBINWKAZEYOF-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12F3NO2/c13-12(14,15)11(17)9-1-3-10(4-2-9)16-5-7-18-8-6-16/h1-4H,5-8H2", "smiles": "O=C(C1=CC=C(C=C1)N2CCOCC2)C(F)(F)F"}, {"compound_id": 3447978, "pref_name": "METHYL 5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENECARBAMODITHIOATE", "inchikey": "VXEVMGQRFHJSTJ-GZTJUZNOSA-N", "inchi": "InChI=1S/C13H11F3N2S3/c1-8-7-18(11(21-8)17-12(19)20-2)10-5-3-4-9(6-10)13(14,15)16/h3-7H,1-2H3/b17-11+", "smiles": "CSC(=S)\\N=C/1\\SC(=CN1c2cccc(c2)C(F)(F)F)C"}, {"compound_id": 3259746, "pref_name": "5-METHYL-3-METHYLENE-5-HEXENE-2-ONE", "inchikey": "WEAGIKYKIOBREP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O/c1-6(2)5-7(3)8(4)9/h1,3,5H2,2,4H3", "smiles": "CC(=C)CC(=C)C(C)=O"}, {"compound_id": 3255006, "pref_name": "FURMECYCLOX", "inchikey": "QTDRLOKFLJJHTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3", "smiles": "CON(C1CCCCC1)C(=O)c1cc(C)oc1C"}, {"compound_id": 3435476, "pref_name": "ETHYL 2-(6-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-7-FLUORO-2-METHYL-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)-2-METHYLPROPANOATE", "inchikey": "YSMSBKVANVDVGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25FN2O6/c1-5-31-22(30)23(3,4)26-17-11-16(15(24)10-18(17)32-12(2)19(26)27)25-20(28)13-8-6-7-9-14(13)21(25)29/h10-12H,5-9H2,1-4H3", "smiles": "CCOC(=O)C(C)(C)N1C(=O)C(C)Oc2cc(F)c(cc12)N3C(=O)C4=C(CCCC4)C3=O"}, {"compound_id": 3227617, "pref_name": "1-PENTYNE, 5-CHLORO-", "inchikey": "UXFIKVWAAMKFQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7Cl/c1-2-3-4-5-6/h1H,3-5H2", "smiles": "ClCCCC#C"}, {"compound_id": 3448771, "pref_name": "N,4-BIS(4-CHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "XENJXCKAWRIOBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N2S/c16-11-3-1-10(2-4-11)14-9-20-15(19-14)18-13-7-5-12(17)6-8-13/h1-9H,(H,18,19)", "smiles": "Clc1ccc(Nc2nc(cs2)c3ccc(Cl)cc3)cc1"}, {"compound_id": 3429653, "pref_name": "4-(1,3-DIOXOISOINDOLIN-2-YL)-N-P-TOLYLBUTANAMIDE ", "inchikey": "AKWLGNJWVPSPJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3/c1-13-8-10-14(11-9-13)20-17(22)7-4-12-21-18(23)15-5-2-3-6-16(15)19(21)24/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,20,22)", "smiles": "Cc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1"}, {"compound_id": 3428789, "pref_name": "5-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1-BUTYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "ZHBCRQGORJHDDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N6O2/c1-2-3-12-28-20(19(14-23-28)22(29)30)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-24-26-27-25-21/h4-11,14H,2-3,12-13H2,1H3,(H,29,30)(H,24,25,26,27)", "smiles": "CCCCn1ncc(C(=O)O)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3122882, "pref_name": "IZORLISIB", "inchikey": "JEGHXKRHKHPBJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)", "smiles": "CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21"}, {"compound_id": 3243589, "pref_name": "4-[2-(4-FLUOROPHENYL)-1,3-DIOXOLAN-2-YL]BENZENE-1,2-DIAMINE", "inchikey": "VPEMAAMGKQQPEH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15FN2O2/c16-12-4-1-10(2-5-12)15(19-7-8-20-15)11-3-6-13(17)14(18)9-11/h1-6,9H,7-8,17-18H2", "smiles": "FC1=CC=C(C=C1)C2(OCCO2)C3=CC=C(N)C(N)=C3"}, {"compound_id": 3229944, "pref_name": "2-(PERFLUORODODECYL)ETHANOL", "inchikey": "QBBJBWKVSJWYQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H5F25O/c15-3(16,1-2-40)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h40H,1-2H2", "smiles": "C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO"}, {"compound_id": 3199052, "pref_name": "(3\u00df,4A,16A)-3,16,23-TRIHYDROXYOLEAN-12-EN-28-OIC ACID", "inchikey": "FABOBEOYNMHSHB-UAWZMHPWSA-N", "inchi": "InChI=1/C30H48O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)", "smiles": "O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC1O"}, {"compound_id": 3441343, "pref_name": "4-CHLORO-2-PHENYL-5-((5-PHENYL-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "OTNRAIVWTJPTTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN4O3/c20-17-15(11-21-24(19(17)25)14-9-5-2-6-10-14)26-12-16-22-23-18(27-16)13-7-3-1-4-8-13/h1-11H,12H2", "smiles": "ClC1=C(OCc2oc(nn2)c3ccccc3)C=NN(C1=O)c4ccccc4"}, {"compound_id": 3254066, "pref_name": "4-METHYLDIPHENYLMETHANE-3,4-DIISOCYANATE", "inchikey": "OYVQDJGKYZFGDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O2/c1-12-2-3-14(9-16(12)18-11-20)8-13-4-6-15(7-5-13)17-10-19/h2-7,9H,8H2,1H3", "smiles": "Cc1c(cc(Cc2ccc(cc2)N=C=O)cc1)N=C=O"}, {"compound_id": 3254547, "pref_name": "TANSHINONE II", "inchikey": "HYXITZLLTYIPOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3", "smiles": "CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C"}, {"compound_id": 3254031, "pref_name": "3,6-DIMETHYLOCTANE-3,6-DIOL", "inchikey": "WMEDSSFYIKNTNG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-8H2,1-4H3", "smiles": "OC(C)(CC)CCC(O)(C)CC"}, {"compound_id": 3431978, "pref_name": "SID856259 ", "inchikey": "XIFVEJXUSTTZKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O/c1-6-5-9(15)12-10(11-6)14-8(3)4-7(2)13-14/h4-5H,1-3H3,(H,11,12,15)", "smiles": "Cc1cc(O)nc(n1)n2nc(C)cc2C"}, {"compound_id": 3256437, "pref_name": "DISODIUM 4-AMINO-3-[[4-[(2,4-DIAMINO-5-METHYLPHENYL)AZO]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "IQWZPWJAKXZFNJ-UHFFFAOYSA-L", "inchi": "InChI=1/C29H25N9O7S2.2Na/c1-15-11-22(21(31)14-20(15)30)36-33-18-7-9-19(10-8-18)35-37-27-23(46(40,41)42)12-16-13-24(47(43,44)45)28(29(39)25(16)26(27)32)38-34-17-5-3-2-4-6-17;;/h2-14,39H,30-32H2,1H3,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(N=NC=4C=C(C(N)=CC4N)C)C=C3)C(N)=C2C(O)=C1N=NC=5C=CC=CC5)S(=O)(=O)[O-]"}, {"compound_id": 3194787, "pref_name": "2,5-DIMETHYLPYRAZINE", "inchikey": "LCZUOKDVTBMCMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3", "smiles": "Cc1cnc(C)cn1"}, {"compound_id": 2319439, "pref_name": "STX107", "inchikey": "SYOSUEIMOYEGKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10FN3S/c1-12-22-17(11-23-12)4-2-13-3-5-18(21-10-13)15-6-14(9-20)7-16(19)8-15/h3,5-8,10-11H,1H3", "smiles": "Cc1nc(C#Cc2ccc(-c3cc(F)cc(C#N)c3)nc2)cs1"}, {"compound_id": 3453263, "pref_name": "2-((6-CHLOROPYRIDIN-3-YL)METHOXY)-N,N-DIISOPROPYLBENZAMIDE", "inchikey": "DSEINAUFZBVTKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN2O2/c1-13(2)22(14(3)4)19(23)16-7-5-6-8-17(16)24-12-15-9-10-18(20)21-11-15/h5-11,13-14H,12H2,1-4H3", "smiles": "CC(C)N(C(C)C)C(=O)c1ccccc1OCc2ccc(Cl)nc2"}, {"compound_id": 3200048, "pref_name": "ACETIC ACID, [(4-CHLORO-2,5-DIMETHYLPHENYL)THIO]-", "inchikey": "OEEPIGFTISQIKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO2S/c1-6-4-9(14-5-10(12)13)7(2)3-8(6)11/h3-4H,5H2,1-2H3,(H,12,13)", "smiles": "Cc1cc(SCC(=O)O)c(C)cc1Cl"}, {"compound_id": 2126859, "pref_name": "GLUCOSAMINE HYDROCHLORIDE", "inchikey": "QKPLRMLTKYXDST-NSEZLWDYSA-N", "inchi": "InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2-,3-,4-,5-,6?;/m1./s1", "smiles": "Cl.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O"}, {"compound_id": 3258138, "pref_name": "BIS(2-ETHYLHEXYL) DI(HYDROGEN PHOSPHATE), SODIUM SALT (1:X)", "inchikey": "WVKUNQVFLZDGRD-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H36O7P2.Na/c1-5-9-11-15(7-3)13-21-24(17,18)23-25(19,20)22-14-16(8-4)12-10-6-2;/h15-16H,5-14H2,1-4H3,(H,17,18)(H,19,20);/q;+1/p-1", "smiles": "[Na+].CCCCC(CC)COP(O)(=O)OP([O-])(=O)OCC(CC)CCCC"}, {"compound_id": 3253031, "pref_name": "DICROTOPHOS", "inchikey": "VEENJGZXVHKXNB-VOTSOKGWSA-N", "inchi": "InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+", "smiles": "COP(=O)(OC)OC(C)=CC(=O)N(C)C"}, {"compound_id": 3200373, "pref_name": "1-(4-CHLOROPHENYL)CYCLOPENTANECARBONYL CHLORIDE", "inchikey": "RZHJJILZUKNEKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12Cl2O/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2", "smiles": "ClC(=O)C1(CCCC1)c1ccc(Cl)cc1"}, {"compound_id": 3456518, "pref_name": "2-((3,4-DIMETHYLPHENOXY)METHYL)-5H-[1,3,4]THIADIAZOLO[2,3-B]QUINAZOLIN-5-ONE", "inchikey": "PDZIEJPNYSKMGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O2S/c1-11-7-8-13(9-12(11)2)23-10-16-20-21-17(22)14-5-3-4-6-15(14)19-18(21)24-16/h3-9H,10H2,1-2H3", "smiles": "Cc1ccc(OCC2=NN3C(=Nc4ccccc4C3=O)S2)cc1C"}, {"compound_id": 3239724, "pref_name": "3,4-XYLENOL, 6-TERT-BUTYL-", "inchikey": "GDGFDAKCWRGGHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-8-6-10(12(3,4)5)11(13)7-9(8)2/h6-7,13H,1-5H3", "smiles": "Cc1c(C)cc(c(O)c1)C(C)(C)C"}, {"compound_id": 3204856, "pref_name": "3-(BENZYLTHIO)-PROPIONIC ACID", "inchikey": "NDBNSZKHDMXOJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)", "smiles": "OC(=O)CCSCc1ccccc1"}, {"compound_id": 3458661, "pref_name": "2-BROMOMETHYL-1,3-DIMETHOXYANTHRAQUINONE", "inchikey": "PXNKUQYPPWDMFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrO4/c1-21-13-7-11-14(17(22-2)12(13)8-18)16(20)10-6-4-3-5-9(10)15(11)19/h3-7H,8H2,1-2H3", "smiles": "COc1cc2C(=O)c3ccccc3C(=O)c2c(OC)c1CBr"}, {"compound_id": 3223081, "pref_name": "2'-ACETONAPHTHONE", "inchikey": "XSAYZAUNJMRRIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3", "smiles": "CC(=O)c1ccc2ccccc2c1"}, {"compound_id": 3201282, "pref_name": "26-(4-NONYLPHENOXY)-3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-YL ACETATE", "inchikey": "WSRIFSCIMSMXJL-UHFFFAOYSA-N", "inchi": "InChI=1/C35H62O11/c1-3-4-5-6-7-8-9-10-34-11-13-35(14-12-34)46-32-30-44-28-26-42-24-22-40-20-18-38-16-15-37-17-19-39-21-23-41-25-27-43-29-31-45-33(2)36/h11-14H,3-10,15-32H2,1-2H3", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC1=CC=C(C=C1)CCCCCCCCC)C"}, {"compound_id": 3226486, "pref_name": "(E)-3-IMIDAZOL-1-YL-1-PENTYLALLYL NICOTINATE", "inchikey": "KDFWKXZFYSRQSX-DHZHZOJOSA-N", "inchi": "InChI=1S/C17H21N3O2/c1-2-3-4-7-16(8-11-20-12-10-19-14-20)22-17(21)15-6-5-9-18-13-15/h5-6,8-14,16H,2-4,7H2,1H3/b11-8+", "smiles": "CCCCCC(/C=C/N1C=CN=C1)OC(=O)C2=CN=CC=C2"}, {"compound_id": 3203981, "pref_name": "PHOSFOLAN", "inchikey": "ILBONRFSLATCRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3", "smiles": "CCOP(=O)(N=C1SCCS1)OCC"}, {"compound_id": 3222773, "pref_name": "ICOSPIRAMIDE", "inchikey": "HVWIHGNIDIIREZ-JIBACQESSA-N", "inchi": "InChI=1/C28H31F2N5O2/c29-21-3-1-20(2-4-21)27(18-31)11-9-23(10-12-27)33-15-13-28(14-16-33)26(37)34(17-25(32)36)19-35(28)24-7-5-22(30)6-8-24/h1-8,23H,9-17,19H2,(H2,32,36)", "smiles": "N#CC1(C2=CC=C(F)C=C2)CCC(N3CCC4(C(=O)N(CC(=O)N)CN4C5=CC=C(F)C=C5)CC3)CC1"}, {"compound_id": 2127240, "pref_name": "LOPINAVIR", "inchikey": "KJHKTHWMRKYKJE-SUGCFTRWSA-N", "inchi": "InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1", "smiles": "Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O"}, {"compound_id": 3257333, "pref_name": "2-(2-(2-(DECYLOXY)ETHOXY)ETHOXY)ETHANOL", "inchikey": "UKODLHVFJRCQME-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCO"}, {"compound_id": 2318921, "pref_name": "TG100-801", "inchikey": "JMGXJHWTVBGOKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38)", "smiles": "Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12"}, {"compound_id": 3244218, "pref_name": "3,3-DIETHYLPENTANE-2,4-DIONE", "inchikey": "AVNABQMXUUJVKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-5-9(6-2,7(3)10)8(4)11/h5-6H2,1-4H3", "smiles": "CCC(CC)(C(=O)C)C(=O)C"}, {"compound_id": 3432418, "pref_name": "N-CINNAMOYL SEROTONIN", "inchikey": "FRAFXYQJEIADQB-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H18N2O2/c22-16-7-8-18-17(12-16)15(13-21-18)10-11-20-19(23)9-6-14-4-2-1-3-5-14/h1-9,12-13,21-22H,10-11H2,(H,20,23)/b9-6+", "smiles": "Oc1ccc2[nH]cc(CCNC(=O)\\C=C\\c3ccccc3)c2c1"}, {"compound_id": 3232670, "pref_name": "3-AMINO-N-(PHENYLSULPHONYL)BENZENESULPHONAMIDE", "inchikey": "QRRXGUYBWCPMGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O4S2/c13-10-5-4-8-12(9-10)20(17,18)14-19(15,16)11-6-2-1-3-7-11/h1-9,14H,13H2", "smiles": "Nc1cc(ccc1)S(=O)(=O)NS(=O)(=O)c1ccccc1"}, {"compound_id": 3196137, "pref_name": "PENTAPIPERIUM METILSULFATE", "inchikey": "YGURFDXYQNOJCS-UHFFFAOYSA-M", "inchi": "InChI=1/C19H30NO2.CH4O4S/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17;1-5-6(2,3)4/h6-10,15,17-18H,5,11-14H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=C(OC1CC[N+](C)(C)CC1)C(C=2C=CC=CC2)C(C)CC.O=S(=O)([O-])OC"}, {"compound_id": 3433263, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((2-METHOXYPYRIMIDIN-5-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "QWUMDVBZWWMOSD-OUKQBFOZSA-N", "inchi": "InChI=1S/C15H20N4O4S/c1-4-22-5-6-23-14(20)12(7-16)13(24-3)17-8-11-9-18-15(21-2)19-10-11/h9-10,17H,4-6,8H2,1-3H3/b13-12+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cnc(OC)nc1)\\SC)\\C#N"}, {"compound_id": 3203147, "pref_name": "6-[(2-ETHYL-1-OXOHEXYL)AMINO]HEXANOIC ACID", "inchikey": "GRPDJDFTHPKLAT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27NO3/c1-3-5-9-12(4-2)14(18)15-11-8-6-7-10-13(16)17/h12H,3-11H2,1-2H3,(H,15,18)(H,16,17)", "smiles": "O=C(O)CCCCCNC(=O)C(CC)CCCC"}, {"compound_id": 3250546, "pref_name": "BROMO(HEXAHYDRO-2H-AZEPIN-2-ONATO-N)MAGNESIUM", "inchikey": "BOQJOCGCWDUQOA-UHFFFAOYSA-L", "inchi": "InChI=1/C6H11NO.BrH.Mg/c8-6-4-2-1-3-5-7-6;;/h1-5H2,(H,7,8);1H;/q;;+2/p-2/rC6H10BrMgNO/c7-8-9-5-3-1-2-4-6(9)10/h1-5H2", "smiles": "Br[Mg]N1CCCCCC1=O"}, {"compound_id": 3208189, "pref_name": "VENLAFAXINE MET 17 -454", "inchikey": "LQVKIUKFXYMVAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36ClNO8/c1-25(2,24,21-19(28)17(26)18(27)20(33-21)22(29)30)13-16(23(31)11-5-4-6-12-23)14-7-9-15(32-3)10-8-14/h7-10,16-21,26-28,31H,4-6,11-13H2,1-3H3,(H,29,30)", "smiles": "OC1(C(c2ccc(OC)cc2)CN(C3C(C(C(C(O3)C(O)=O)O)O)O)(C)(Cl)C)CCCCC1"}, {"compound_id": 3253187, "pref_name": "PYRAZOLO[5,1-B]QUINAZOLIN-9(1H)-ONE, 3-[2-(4-CHLORO-2-NITROPHENYL)DIAZENYL]-2-METHYL-", "inchikey": "XJYVVHWZCYUMQY-UHFFFAOYSA-N", "inchi": "InChI=1/C17H11ClN6O3/c1-9-15(21-20-13-7-6-10(18)8-14(13)24(26)27)16-19-12-5-3-2-4-11(12)17(25)23(16)22-9/h2-8,22H,1H3", "smiles": "O=C1C=2C=CC=CC2N=C3C(N=NC4=CC=C(Cl)C=C4[N+](=O)[O-])=C(NN13)C"}, {"compound_id": 3222930, "pref_name": "N-(4-AMINO-9,10-DIHYDRO-3-METHOXY-9,10-DIOXO-1-ANTHRYL)ACETAMIDE", "inchikey": "SVFPILGVWYPIDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O4/c1-8(20)19-11-7-12(23-2)15(18)14-13(11)16(21)9-5-3-4-6-10(9)17(14)22/h3-7H,18H2,1-2H3,(H,19,20)", "smiles": "COc1c(N)c2c(c(NC(=O)C)c1)C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3449305, "pref_name": "4-(4-CHLORO-2-METHOXYPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "IQLFKNNBZAFNSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClF2NO2/c1-21-14-7-9(17)5-6-10(14)13-8-22-16(20-13)15-11(18)3-2-4-12(15)19/h2-7,13H,8H2,1H3", "smiles": "COc1cc(Cl)ccc1C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3459940, "pref_name": "4-AMINO-N-((3-(3-NITROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "OKGRITYYOAMEEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N5O5S/c22-14-8-10-17(11-9-14)32(30,31)23-13-20-24-19-7-2-1-6-18(19)21(27)25(20)15-4-3-5-16(12-15)26(28)29/h1-12,23H,13,22H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3454544, "pref_name": "(S)-5-(3-METHOXY-4-(PENT-2-YNYLOXY)PHENETHYLAMINO)-4-(METHYLSULFONAMIDO)-5-OXOPENTANOIC ACID", "inchikey": "WDPCEEYEKATBOM-INIZCTEOSA-N", "inchi": "InChI=1S/C20H28N2O7S/c1-4-5-6-13-29-17-9-7-15(14-18(17)28-2)11-12-21-20(25)16(8-10-19(23)24)22-30(3,26)27/h7,9,14,16,22H,4,8,10-13H2,1-3H3,(H,21,25)(H,23,24)/t16-/m0/s1", "smiles": "CCC#CCOc1ccc(CCNC(=O)[C@H](CCC(=O)O)NS(=O)(=O)C)cc1OC"}, {"compound_id": 3426985, "pref_name": "RAC-METHYL 2-(4-((7-CHLOROBENZO[E][1,2,4]TRIAZIN-3-YL)(METHYL)AMINO)PHENOXY)PROPANOATE", "inchikey": "KRPORSDDZYKAJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClN4O3/c1-11(17(24)25-3)26-14-7-5-13(6-8-14)23(2)18-20-15-9-4-12(19)10-16(15)21-22-18/h4-11H,1-3H3", "smiles": "COC(=O)C(C)Oc1ccc(cc1)N(C)c2nnc3cc(Cl)ccc3n2"}, {"compound_id": 3449624, "pref_name": "N-((R)-SEC-BUTYL)-6-CHLORO-N'-((R)-1-PHENYL-ETHYL)-[1,3,5]TRIAZINE-2,4-DIAMINE", "inchikey": "UKNXXHROQZMWCH-GHMZBOCLSA-N", "inchi": "InChI=1S/C15H20ClN5/c1-4-10(2)17-14-19-13(16)20-15(21-14)18-11(3)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,17,18,19,20,21)/t10-,11-/m1/s1", "smiles": "CC[C@@H](C)Nc1nc(Cl)nc(N[C@H](C)c2ccccc2)n1"}, {"compound_id": 3446709, "pref_name": "2-(4-FLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-4-(TRIMETHYLSILYL)BUTAN-2-OL", "inchikey": "CQULYGORZPWJJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22FN3OSi/c1-21(2,3)9-8-15(20,10-19-12-17-11-18-19)13-4-6-14(16)7-5-13/h4-7,11-12,20H,8-10H2,1-3H3", "smiles": "C[Si](C)(C)CCC(O)(Cn1cncn1)c2ccc(F)cc2"}, {"compound_id": 3202308, "pref_name": "4-(2-BENZOTHIAZOL-2-YLTHIO)ANILINE", "inchikey": "PZVWKCGKIADPAU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10N2S2/c14-9-5-7-10(8-6-9)16-13-15-11-3-1-2-4-12(11)17-13/h1-8H,14H2", "smiles": "N1=C(SC2=CC=C(N)C=C2)SC=3C=CC=CC13"}, {"compound_id": 3459009, "pref_name": "3-(BIPHENYL-4-YL)-2-(1-(2-MERCAPTO-2-METHYLPROPANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "PJLGFANHDUKQKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N2O4S/c1-24(2,32)22(30)27-25(14-6-7-15-25)23(31)26-20(21(28)29)16-17-10-12-19(13-11-17)18-8-4-3-5-9-18/h3-5,8-13,20,32H,6-7,14-16H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)", "smiles": "CC(C)(S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 3232263, "pref_name": "1-CYCLOHEXYL-2-PROPEN-1-ONE", "inchikey": "WXOZSJIRHYARIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-2-9(10)8-6-4-3-5-7-8/h2,8H,1,3-7H2", "smiles": "C=CC(=O)C1CCCCC1"}, {"compound_id": 3247985, "pref_name": "DICHLONE", "inchikey": "SVPKNMBRVBMTLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H", "smiles": "ClC1=C(Cl)C(=O)c2ccccc2C1=O"}, {"compound_id": 3426787, "pref_name": "(2R,3S)-N*4*-HYDROXY-2-ISOBUTYL-3-METHYL-N*1*-[(S)-1-METHYLCARBAMOYL-2-(5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL)-ETHYL]-SUCCINAMIDE ", "inchikey": "OBJBBLBMOOBABD-BEVDRBHNSA-N", "inchi": "InChI=1S/C23H35N3O4/c1-14(2)12-19(15(3)21(27)26-30)22(28)25-20(23(29)24-4)13-17-10-7-9-16-8-5-6-11-18(16)17/h7,9-10,14-15,19-20,30H,5-6,8,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)/t15-,19+,20-/m0/s1", "smiles": "CNC(=O)[C@H](Cc1cccc2CCCCc12)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO"}, {"compound_id": 3237736, "pref_name": "4-ETHOXY-2,5-DIMETHYLFURAN-3(2H)-ONE", "inchikey": "AILFSZXBRNLVHY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O3/c1-4-10-8-6(3)11-5(2)7(8)9/h5H,4H2,1-3H3", "smiles": "O=C1C(OCC)=C(OC1C)C"}, {"compound_id": 3217933, "pref_name": "METHOXYDIMETHYL(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)SILANE", "inchikey": "JCXUMXSOKCFWQJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13F13OSi/c1-25-26(2,3)5-4-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4-5H2,1-3H3", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](OC)(C)C"}, {"compound_id": 3452229, "pref_name": "8-AMINO-7-(4-CHLOROPHENYL)-2-METHYL-7HPYRIMIDO[4',5':6,5]PYRANO[3,2-H]QUINOLINE", "inchikey": "JJBQRIXEPJMASH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN4O/c1-11-2-3-13-6-9-15-16(12-4-7-14(22)8-5-12)17-20(23)24-10-25-21(17)27-19(15)18(13)26-11/h2-10,16H,1H3,(H2,23,24,25)", "smiles": "Cc1ccc2ccc3C(c4ccc(Cl)cc4)c5c(N)ncnc5Oc3c2n1"}, {"compound_id": 3123043, "pref_name": "JAB-3068", "inchikey": "HGYTYZKWKUXRKA-MRXNPFEDSA-N", "inchi": "InChI=1S/C22H26F2N6O2S/c1-13(31)30-11-22(23,24)18-14(30)3-2-4-15(18)33-20-19(26)28-17(9-27-20)29-7-5-21(6-8-29)12-32-10-16(21)25/h2-4,9,16H,5-8,10-12,25H2,1H3,(H2,26,28)/t16-/m1/s1", "smiles": "CC(=O)N1CC(F)(F)c2c(Sc3ncc(N4CCC5(CC4)COC[C@H]5N)nc3N)cccc21"}, {"compound_id": 3230649, "pref_name": "ETHOXYCARBONYLMETHYL METHYL PHTHALATE", "inchikey": "OYMDOVKIWFMTAW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14O6/c1-3-18-11(14)8-19-13(16)10-7-5-4-6-9(10)12(15)17-2/h4-7H,3,8H2,1-2H3", "smiles": "O=C(OC)C=1C=CC=CC1C(=O)OCC(=O)OCC"}, {"compound_id": 3244595, "pref_name": "GUANOXAN", "inchikey": "HIUVKVDQFXDZHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)", "smiles": "NC(N)=NCC1COc2ccccc2O1"}, {"compound_id": 3214395, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4,5-DIHYDROXY-8-[(4-METHOXYPHENYL)AMINO]-", "inchikey": "FVDCIMLUEXXHPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N2O5/c1-28-11-4-2-10(3-5-11)23-13-7-9-15(25)19-17(13)20(26)16-12(22)6-8-14(24)18(16)21(19)27/h2-9,23-25H,22H2,1H3", "smiles": "COc1ccc(Nc2c3C(=O)c4c(c(O)ccc4N)C(=O)c3c(O)cc2)cc1"}, {"compound_id": 3206013, "pref_name": "2-((4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)OXY)PHENOL", "inchikey": "GRARGPNNDYLUGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClN4O2/c10-7-12-8(11)14-9(13-7)16-6-4-2-1-3-5(6)15/h1-4,15H,(H2,11,12,13,14)", "smiles": "Nc1nc(Cl)nc(Oc2ccccc2O)n1"}, {"compound_id": 3203530, "pref_name": "FLAVONE 4P-O-GLUCURONIDE", "inchikey": "RBIKMLZICCKZKT-ZFORQUDYSA-N", "inchi": "InChI=1S/C21H18O9/c22-13-9-15(29-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)28-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1", "smiles": "c1ccc2c(c1)c(=O)cc(c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)o2"}, {"compound_id": 3250372, "pref_name": "(2-METHOXYETHYL)BENZENE", "inchikey": "CQLYXIUHVFRXLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3", "smiles": "COCCc1ccccc1"}, {"compound_id": 3226455, "pref_name": "FENITROTHION", "inchikey": "ZNOLGFHPUIJIMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3", "smiles": "COP(=S)(OC)Oc1ccc(c(C)c1)[N+]([O-])=O"}, {"compound_id": 3240311, "pref_name": "N-(1-CYANOCYCLOPENTYL)PENTANAMIDE", "inchikey": "PJYSXZCTXNJKHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O/c1-2-3-6-10(14)13-11(9-12)7-4-5-8-11/h2-8H2,1H3,(H,13,14)", "smiles": "CCCCC(=O)NC1(CCCC1)C#N"}, {"compound_id": 3238130, "pref_name": "N-(3,4-DICHLOROPHENYL)-N'-HYDROXYUREA", "inchikey": "VKYZMAVGJARVPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2N2O2/c8-5-2-1-4(3-6(5)9)10-7(12)11-13/h1-3,13H,(H2,10,11,12)", "smiles": "ONC(=O)Nc1cc(Cl)c(Cl)cc1"}, {"compound_id": 3254651, "pref_name": "TRAMADOL MET 27 -615", "inchikey": "WDIWEJSKAIZYDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H41NO14/c1-29(2)12-14-7-4-5-10-28(14,13-8-6-9-15(11-13)39-3)43-27-21(35)17(31)19(33)23(41-27)25(38)42-26-20(34)16(30)18(32)22(40-26)24(36)37/h6,8-9,11,14,16-23,26-27,30-35H,4-5,7,10,12H2,1-3H3,(H,36,37)", "smiles": "C1(C(CN(C)C)CCCC1)(OC3OC(C(OC4C(O)C(O)C(O)C(C(O)=O)O4)=O)C(O)C(O)C3O)c2cc(OC)ccc2"}, {"compound_id": 3443954, "pref_name": "2-(BENZYLSULFONYL)-5-(2-METHYLQUINOLIN-4-YL)-1,3,4-OXADIAZOLE", "inchikey": "XOFQQXPTRTXQLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O3S/c1-13-11-16(15-9-5-6-10-17(15)20-13)18-21-22-19(25-18)26(23,24)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3", "smiles": "Cc1cc(c2oc(nn2)S(=O)(=O)Cc3ccccc3)c4ccccc4n1"}, {"compound_id": 3199322, "pref_name": "4-[[(DIMETHYLAMINO)CARBONYL]AMINO]-N,N,N-TRIMETHYLANILINIUM METHYL SULPHATE", "inchikey": "RXGFGENDRAXFPL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19N3O.CH4O4S/c1-14(2)12(16)13-10-6-8-11(9-7-10)15(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)", "smiles": "O=C(NC1=CC=C(C=C1)[N+](C)(C)C)N(C)C.O=S(=O)([O-])OC"}, {"compound_id": 2324091, "pref_name": "GALUNISERTIB", "inchikey": "IVRXNBXKWIJUQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)", "smiles": "Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1"}, {"compound_id": 3196618, "pref_name": "BENZYL-P-CRESOL", "inchikey": "WGIJGSLQJSMKAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O/c1-11-7-8-14(15)13(9-11)10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3", "smiles": "Cc1cc(Cc2ccccc2)c(O)cc1"}, {"compound_id": 3243943, "pref_name": "PHENYL HYDROGEN PHENYLMALONATE", "inchikey": "IDJNJFYWPMDFNB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12O4/c16-14(17)13(11-7-3-1-4-8-11)15(18)19-12-9-5-2-6-10-12/h1-10,13H,(H,16,17)", "smiles": "O=C(O)C(C(=O)OC=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 2323970, "pref_name": "HT-0712", "inchikey": "ABEJDMOBAFLQNJ-NHCUHLMSSA-N", "inchi": "InChI=1S/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/t20-,21-/m1/s1", "smiles": "COc1ccc([C@H]2CNC(=O)[C@H](Cc3cccc(C)c3)C2)cc1OC1CCCC1"}, {"compound_id": 3239920, "pref_name": "3,5-DIMETHYLBENZYLAMINE", "inchikey": "DZBHNPJZCQWUCG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6,10H2,1-2H3", "smiles": "NCC=1C=C(C=C(C1)C)C"}, {"compound_id": 3225718, "pref_name": "2-METHOXY-6-METHYLBENZOIC ACID", "inchikey": "MICCJGFEXKNBLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)", "smiles": "COc1cccc(C)c1C(O)=O"}, {"compound_id": 3221869, "pref_name": "OCTYL 2-ETHYLHEXANOATE", "inchikey": "LGCQCKHJCZIRTE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O2/c1-4-7-9-10-11-12-14-18-16(17)15(6-3)13-8-5-2/h15H,4-14H2,1-3H3", "smiles": "O=C(OCCCCCCCC)C(CC)CCCC"}, {"compound_id": 3438108, "pref_name": "3-METHYL-N'-(3-(METHYLTHIO)BENZYLIDENE)BENZOHYDRAZIDE", "inchikey": "FVGMFEBMJSIWAG-GZTJUZNOSA-N", "inchi": "InChI=1S/C16H16N2OS/c1-12-5-3-7-14(9-12)16(19)18-17-11-13-6-4-8-15(10-13)20-2/h3-11H,1-2H3,(H,18,19)/b17-11+", "smiles": "CSc1cccc(\\C=N\\NC(=O)c2cccc(C)c2)c1"}, {"compound_id": 3456576, "pref_name": "2,6-DIMETHOXY-N-(5-PHENYL-1,3,4-THIADIAZOL-2-YL)BENZAMIDE", "inchikey": "PTXROMVBVOJJJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O3S/c1-22-12-9-6-10-13(23-2)14(12)15(21)18-17-20-19-16(24-17)11-7-4-3-5-8-11/h3-10H,1-2H3,(H,18,20,21)", "smiles": "COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccccc3"}, {"compound_id": 3446440, "pref_name": "7-MORPHOLINO-5-PHENYL-1,8-NAPHTHYRIDIN-2-AMINE", "inchikey": "VPFLCXVZVOLILN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O/c19-16-7-6-14-15(13-4-2-1-3-5-13)12-17(21-18(14)20-16)22-8-10-23-11-9-22/h1-7,12H,8-11H2,(H2,19,20,21)", "smiles": "Nc1ccc2c(cc(nc2n1)N3CCOCC3)c4ccccc4"}, {"compound_id": 3440028, "pref_name": "DIETHYL 5-[2-(4-CHLOROPHENYL)ETHENYL]-3-METHYL-1H-PYRROLE-2,4-DICARBOXYLATE", "inchikey": "HMQNAFFBGBKRLK-DHZHZOJOSA-N", "inchi": "InChI=1S/C19H20ClNO4/c1-4-24-18(22)16-12(3)17(19(23)25-5-2)21-15(16)11-8-13-6-9-14(20)10-7-13/h6-11,21H,4-5H2,1-3H3/b11-8+", "smiles": "CCOC(=O)c1[nH]c(\\C=C\\c2ccc(Cl)cc2)c(C(=O)OCC)c1C"}, {"compound_id": 3257366, "pref_name": "TRISODIUM 4-AMINO-3-[[4-[(2,4-DIAMINOPHENYL)AZO]PHENYL]AZO]-5-HYDROXY-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "UAMHCFKHQOHFEO-UHFFFAOYSA-K", "inchi": "InChI=1/C28H23N9O10S3.3Na/c29-15-1-10-21(20(30)13-15)35-32-16-2-4-17(5-3-16)33-36-26-22(49(42,43)44)11-14-12-23(50(45,46)47)27(28(38)24(14)25(26)31)37-34-18-6-8-19(9-7-18)48(39,40)41;;;/h1-13,38H,29-31H2,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(N=NC5=CC=C(N)C=C5N)C=C4)C3N)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3217858, "pref_name": "OXIBETAINE", "inchikey": "GENAXZSZPRLQRB-UHFFFAOYSA-O", "inchi": "InChI=1S/C6H13NO3/c1-7(2,3-4-8)5-6(9)10/h8H,3-5H2,1-2H3/p+1", "smiles": "C[N+](C)(CCO)CC([O-])=O"}, {"compound_id": 3439999, "pref_name": "N-[4-(3-CHLORO-BENZYLOXY)-PHENYL]-4-METHYLBENZENESULFONAMIDE", "inchikey": "KYQNAIYUJORBSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClNO3S/c1-15-5-11-20(12-6-15)26(23,24)22-18-7-9-19(10-8-18)25-14-16-3-2-4-17(21)13-16/h2-13,22H,14H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(OCc3cccc(Cl)c3)cc2"}, {"compound_id": 3236268, "pref_name": "TRICLOFYLLINE", "inchikey": "VZKRRCHBLUTMPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13Cl3N4O4/c1-16-7-6(8(19)17(2)10(16)21)18(5-15-7)3-4-22-9(20)11(12,13)14/h5,9,20H,3-4H2,1-2H3", "smiles": "CN1C(=O)N(C)c2ncn(CCOC(O)C(Cl)(Cl)Cl)c2C1=O"}, {"compound_id": 3213550, "pref_name": "DEBROMOHYMENIALDISINE", "inchikey": "JYRJOQGKGMHTOO-VURMDHGXSA-N", "inchi": "InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-", "smiles": "C1CNC(=O)C2=C(C1=C3C(=O)N=C(N3)N)C=CN2"}, {"compound_id": 3230989, "pref_name": "1,3-DI-6-QUINOLYLUREA", "inchikey": "MJNIRKGFUIUCQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4O/c24-19(22-15-5-7-17-13(11-15)3-1-9-20-17)23-16-6-8-18-14(12-16)4-2-10-21-18/h1-12H,(H2,22,23,24)", "smiles": "O=C(Nc1cc2cccnc2cc1)Nc1cc2cccnc2cc1"}, {"compound_id": 3207685, "pref_name": "DISODIUM 4-HYDROXY-7-[[[(5-HYDROXY-7-SULPHONATO-2-NAPHTHYL)AMINO]CARBONYL]AMINO]-3-(PHENYLAZO)NAPHTHALENE-2-SULPHONATE", "inchikey": "GNYMKEYZWMYDGM-UHFFFAOYSA-L", "inchi": "InChI=1/C27H20N4O9S2.2Na/c32-23-14-20(41(35,36)37)12-15-10-18(6-8-21(15)23)28-27(34)29-19-7-9-22-16(11-19)13-24(42(38,39)40)25(26(22)33)31-30-17-4-2-1-3-5-17;;/h1-14,32-33H,(H2,28,29,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC2=C(O)C=C(C=C2C1)S(=O)(=O)[O-])NC=3C=CC=4C(C3)=CC(=C(N=NC=5C=CC=CC5)C4O)S(=O)(=O)[O-]"}, {"compound_id": 3251005, "pref_name": "GLYCERYL ARACHIDO- NATE", "inchikey": "DCPCOKIYJYGMDN-DOFZRALJSA-N", "inchi": "InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-", "smiles": "CCCCC/C=CCC=C/C/C=CCC=C/CCCC(=O)OCC(O)CO"}, {"compound_id": 3215093, "pref_name": "1,6-METHANO-1H-INDENE, 2,3,3A,4,5,8-HEXACHLORO-3A,6,7,7A-TETRAHYDRO-, (1R,3AR,6S,7AR,8R)-REL-", "inchikey": "SVGYVZYRIHEIML-VDNDHTCPSA-N", "inchi": "InChI=1S/C10H6Cl6/c11-5-2-1-3-4(5)7(13)9(15)10(3,16)8(14)6(2)12/h2-5H,1H2/t2-,3+,4+,5+,10+/m0/s1", "smiles": "Cl[C@@H]1[C@@H]2C[C@@H]3[C@H]1C(=C(Cl)[C@]3(Cl)C(=C2Cl)Cl)Cl"}, {"compound_id": 3215417, "pref_name": "2-METHYL-N-[3-[(1-METHYLETHYL)AMINO]PROPYL]ACRYLAMIDE", "inchikey": "HSJUCVMTRAUTNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20N2O/c1-8(2)10(13)12-7-5-6-11-9(3)4/h9,11H,1,5-7H2,2-4H3,(H,12,13)", "smiles": "O=C(NCCCNC(C)C)C(=C)C"}, {"compound_id": 3428399, "pref_name": "4-{2-BUTYL-5-[3-BUTYL-2,5-DIOXO-IMIDAZOLIDIN-(4E)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID ", "inchikey": "AUXPIJYABCNQJF-CPNJWEJPSA-N", "inchi": "InChI=1S/C23H28N4O4/c1-3-5-7-20-24-14-18(13-19-21(28)25-23(31)26(19)12-6-4-2)27(20)15-16-8-10-17(11-9-16)22(29)30/h8-11,13-14H,3-7,12,15H2,1-2H3,(H,29,30)(H,25,28,31)/b19-13+", "smiles": "CCCCN1C(=O)NC(=O)/C/1=C\\c2cnc(CCCC)n2Cc3ccc(cc3)C(=O)O"}, {"compound_id": 3454434, "pref_name": "2-CYANO-N-(1-(4-FLUOROPHENYL)ETHYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "PEAKUEVPSJCIHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19FN2O/c1-10(11-5-7-12(16)8-6-11)18-14(19)13(9-17)15(2,3)4/h5-8,10,13H,1-4H3,(H,18,19)", "smiles": "CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(F)cc1"}, {"compound_id": 3253217, "pref_name": "2-(BENZYL(2-HYDROXYETHYL)AMINO)-1-PHENYLETHANOL", "inchikey": "YACKUJVZHUOMIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO2/c19-12-11-18(13-15-7-3-1-4-8-15)14-17(20)16-9-5-2-6-10-16/h1-10,17,19-20H,11-14H2", "smiles": "OCCN(CC(O)c1ccccc1)Cc1ccccc1"}, {"compound_id": 3241855, "pref_name": "TOLFENPYRAD", "inchikey": "WPALTCMYPARVNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl"}, {"compound_id": 3225388, "pref_name": "2-METHYLNICOTINAMIDE", "inchikey": "JRYYVMDEUJQWRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c1-5-6(7(8)10)3-2-4-9-5/h2-4H,1H3,(H2,8,10)", "smiles": "CC1=C(C=CC=N1)C(=O)N"}, {"compound_id": 2321782, "pref_name": "PHENACETIN", "inchikey": "CPJSUEIXXCENMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)", "smiles": "CCOc1ccc(NC(C)=O)cc1"}, {"compound_id": 3450054, "pref_name": "REL-ISOMENTHONE", "inchikey": "NFLGAXVYCFJBMK-RKDXNWHRSA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1", "smiles": "CC(C)[C@H]1CC[C@@H](C)CC1=O"}, {"compound_id": 3247588, "pref_name": "FURFURYLAMINE", "inchikey": "DDRPCXLAQZKBJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO/c6-4-5-2-1-3-7-5/h1-3H,4,6H2", "smiles": "NCc1ccco1"}, {"compound_id": 2128398, "pref_name": "TEGASEROD", "inchikey": "IKBKZGMPCYNSLU-RGVLZGJSSA-N", "inchi": "InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+", "smiles": "CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12"}, {"compound_id": 3198144, "pref_name": "4-FLUORO-3-NITROANILINE", "inchikey": "LLIOADBCFIXIEU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2", "smiles": "O=[N+]([O-])C1=CC(N)=CC=C1F"}, {"compound_id": 3434478, "pref_name": "(E)-3-(1-(2-CHLOROPHENYLAMINO)ETHYLIDENE)-6-METHYL-2H-PYRAN-2,4(3H)-DIONE", "inchikey": "HGKAKXDSSCFSLW-UKTHLTGXSA-N", "inchi": "InChI=1S/C14H12ClNO3/c1-8-7-12(17)13(14(18)19-8)9(2)16-11-6-4-3-5-10(11)15/h3-7,16H,1-2H3/b13-9+", "smiles": "C\\C(=C\\1/C(=O)OC(=CC1=O)C)\\Nc2ccccc2Cl"}, {"compound_id": 3448259, "pref_name": "(3R,3AR,6AR,9AR,9BR)-3-HYDROXY-3-(HYDROXYMETHYL)-6,9-DIMETHYLENEDECAHYDROAZULENO[4,5-B]FURAN-2(9BH)-ONE", "inchikey": "RQNNFZZLPUJGMA-KBRXKUPHSA-N", "inchi": "InChI=1S/C15H20O4/c1-8-4-6-11-13(12-9(2)3-5-10(8)12)19-14(17)15(11,18)7-16/h10-13,16,18H,1-7H2/t10-,11+,12-,13-,15-/m0/s1", "smiles": "OC[C@]1(O)[C@@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O"}, {"compound_id": 2322136, "pref_name": "SETANAXIB", "inchikey": "RGYQPQARIQKJKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3", "smiles": "CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1"}, {"compound_id": 3197008, "pref_name": "FLUOREN-9-ONE, 4-AMINO-", "inchikey": "FFWCEONGEXZNFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7H,14H2", "smiles": "Nc1c2c(ccc1)C(=O)c1c2cccc1"}, {"compound_id": 3227247, "pref_name": "2,3-OKTANDIOL", "inchikey": "XMTUJCWABCYSIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2/c1-3-4-5-6-8(10)7(2)9/h7-10H,3-6H2,1-2H3", "smiles": "CCCCCC(O)C(C)O"}, {"compound_id": 2126526, "pref_name": "DUVOGLUSTAT", "inchikey": "LXBIFEVIBLOUGU-JGWLITMVSA-N", "inchi": "InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1", "smiles": "OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3448661, "pref_name": "1-METHOXY(PHENYL)THIOPHOSPHORYL-4-(2,3,4,6-TETRA-O-ACETYL-BETA-D-GLUCOPYRANOSYL)THIOSEMICARBAZIDE", "inchikey": "IQLLVDRDYLWOPI-LGYNLNHPSA-N", "inchi": "InChI=1S/C22H30N3O10PS2/c1-12(26)31-11-17-18(32-13(2)27)19(33-14(3)28)20(34-15(4)29)21(35-17)23-22(37)24-25-36(38,30-5)16-9-7-6-8-10-16/h6-10,17-21H,11H2,1-5H3,(H,25,38)(H2,23,24,37)/t17-,18-,19+,20-,21-,36?/m1/s1", "smiles": "COP(=S)(NNC(=S)N[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)c2ccccc2"}, {"compound_id": 3452969, "pref_name": "1-BENZOYL-6,7-DIMETHOXY-N-4-CHLOROBENZENESULFONYL-1,2,3,4-TETRAHYDROISOQUINOLINE THIOSEMICARBAZONE", "inchikey": "WUDOUOMZYPOTCR-WEMUOSSPSA-N", "inchi": "InChI=1S/C25H25ClN4O4S2/c1-33-21-14-17-12-13-30(36(31,32)19-10-8-18(26)9-11-19)24(20(17)15-22(21)34-2)23(28-29-25(27)35)16-6-4-3-5-7-16/h3-11,14-15,24H,12-13H2,1-2H3,(H3,27,29,35)/b28-23+", "smiles": "COc1cc2CCN(C(\\C(=N\\NC(=S)N)\\c3ccccc3)c2cc1OC)S(=O)(=O)c4ccc(Cl)cc4"}, {"compound_id": 3243168, "pref_name": "CAFESTOL", "inchikey": "DNJVYWXIDISQRD-HWUKTEKMSA-N", "inchi": "InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1", "smiles": "CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3"}, {"compound_id": 3250817, "pref_name": "9,18-DIBROMO-6,7-DIHYDROXYHEXACYCLO[11.7.1.1^{4,20}.0^{2,11}.0^{3,8}.0^{17,21}]DOCOSA-1(21),2,4,6,8,10,13,15,17,19-DECAENE-12,22-DIONE", "inchikey": "IPVQCQKQAPKFTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H8Br2O4/c23-12-4-9-16-15-7(12)2-1-3-8(15)20(26)10-5-13(24)19-18(17(10)16)11(21(9)27)6-14(25)22(19)28/h1-6,25,28H", "smiles": "Oc1cc2c3c(c1O)c(Br)cc1c3c3c(cc(Br)c4cccc(c34)c1=O)c2=O"}, {"compound_id": 3207797, "pref_name": "2-(3-HYDROXYBUTYL)-3-({4-[2-(2H-1,2,3,4-TETRAZOL-5-YL)PHENYL]PHENYL}METHYL)-1,3-DIAZASPIRO[4.4]NON-1-EN-4-ONE", "inchikey": "YASLDPAAWWZGIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6O2/c1-17(32)8-13-22-26-25(14-4-5-15-25)24(33)31(22)16-18-9-11-19(12-10-18)20-6-2-3-7-21(20)23-27-29-30-28-23/h2-3,6-7,9-12,17,32H,4-5,8,13-16H2,1H3,(H,27,28,29,30)", "smiles": "CC(CCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)O"}, {"compound_id": 3238726, "pref_name": "GLIFLUMIDE", "inchikey": "CKOLETHYECDWSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29FN4O4S/c1-16(2)11-19-14-27-25(28-15-19)30-35(32,33)21-8-5-18(6-9-21)12-24(31)29-17(3)22-13-20(26)7-10-23(22)34-4/h5-10,13-17H,11-12H2,1-4H3,(H,29,31)(H,27,28,30)", "smiles": "COc1ccc(F)cc1C(C)NC(=O)Cc2ccc(cc2)[S](=O)(=O)Nc3ncc(CC(C)C)cn3"}, {"compound_id": 3430832, "pref_name": "(6AR,11AS,11BR)-9-((S)-1-((2S,3R,5S)-3-HYDROXY-5-METHYLPIPERIDIN-2-YL)ETHYL)-10,11B-DIMETHYL-5,6,6A,11,11A,11B-HEXAHYDRO-3H-BENZO[A]FLUOREN-3-ONE", "inchikey": "UJWZWIJPGMACBO-VFBCGHEZSA-N", "inchi": "InChI=1S/C27H35NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h7-10,12,15,17,22,24-26,28,30H,5-6,11,13-14H2,1-4H3/t15-,17-,22-,24-,25+,26-,27-/m0/s1", "smiles": "C[C@H]([C@@H]1NC[C@@H](C)C[C@H]1O)c2ccc3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4Cc3c2C"}, {"compound_id": 3236285, "pref_name": "1-(DIFLUOROMETHOXY)-1,2,2-TRIFLUOROETHANE", "inchikey": "KQUULKREOKHZAM-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3F5O/c4-1(5)2(6)9-3(7)8/h1-3H", "smiles": "FC(F)OC(F)C(F)F"}, {"compound_id": 3251631, "pref_name": "4-AMINOBENZOATE", "inchikey": "ALYNCZNDIQEVRV-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1", "smiles": "c1cc(ccc1C(=O)[O-])N"}, {"compound_id": 3437520, "pref_name": "3-(BUT-3-EN-1-YL)-5-CHLORO-1,3-BENZOXAZOL-2(3H)-ONE", "inchikey": "DKJXRDBQYPHUIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClNO2/c1-2-3-6-13-9-7-8(12)4-5-10(9)15-11(13)14/h2,4-5,7H,1,3,6H2", "smiles": "Clc1ccc2OC(=O)N(CCC=C)c2c1"}, {"compound_id": 3220134, "pref_name": "2-DECENOIC ACID", "inchikey": "WXBXVVIUZANZAU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)", "smiles": "OC(=O)C=CCCCCCCC"}, {"compound_id": 3197226, "pref_name": "17-HYDROXY MURAGLITAZAR", "inchikey": "RIPSACORXYUVGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H28N2O8/c1-19-26(30-28(38-19)21-5-7-22(32)8-6-21)15-16-37-24-9-3-20(4-10-24)17-31(18-27(33)34)29(35)39-25-13-11-23(36-2)12-14-25/h3-14,32H,15-18H2,1-2H3,(H,33,34)", "smiles": "Cc1c(CCOc2ccc(cc2)CN(CC(=O)O)C(=O)Oc2ccc(cc2)OC)nc(c2ccc(cc2)O)o1"}, {"compound_id": 3444955, "pref_name": "(R)(-)-1-[(4-CHLOROPHENYL)PHENYL]METHYL-4-[2-[4-[N-(PYRIMIDINE-2-YL)AMINO]SULFONYL]PHENYLAMINO]ETHYLPIPERAZINE", "inchikey": "LFHZMPICRMXOHB-MUUNZHRXSA-N", "inchi": "InChI=1S/C29H31ClN6O2S/c30-25-9-7-24(8-10-25)28(23-5-2-1-3-6-23)36-21-19-35(20-22-36)18-17-31-26-11-13-27(14-12-26)39(37,38)34-29-32-15-4-16-33-29/h1-16,28,31H,17-22H2,(H,32,33,34)/t28-/m1/s1", "smiles": "Clc1ccc(cc1)[C@H](N2CCN(CCNc3ccc(cc3)S(=O)(=O)Nc4ncccn4)CC2)c5ccccc5"}, {"compound_id": 3434218, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-6-ISOPROPOXY-1,4-DIMETHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "JILOHDONTQMNBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN4O3/c1-10(2)24-14-7-11(3)15(21(22)23)16(20(14)4)19-9-12-5-6-13(17)18-8-12/h5-6,8,10-11,14,19H,7,9H2,1-4H3", "smiles": "CC(C)OC1CC(C)C(=C(NCc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3245823, "pref_name": "NICKEL MONOXIDE", "inchikey": "GNRSAWUEBMWBQH-UHFFFAOYSA-N", "inchi": "InChI=1/Ni.O/rNiO/c1-2", "smiles": "O=[Ni]"}, {"compound_id": 3212287, "pref_name": "SODIUM 5-OXO-L-PROLINATE", "inchikey": "CRPCXAMJWCDHFM-UHFFFAOYSA-M", "smiles": "[Na+].[O-]C(=O)C1CCC(=O)N1"}, {"compound_id": 3429620, "pref_name": "O-METHOXY-N6-BENZYLADENOSINE ", "inchikey": "RDBVQLRPLJFYBG-SCFUHWHPSA-N", "inchi": "InChI=1S/C18H21N5O5/c1-27-11-5-3-2-4-10(11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1", "smiles": "COc1ccccc1CNc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O"}, {"compound_id": 3439052, "pref_name": "1-[(4-METHOXY-PHENYLCARBAMOYL)-METHYL]-3-ALLYL-CARBAMOYLPYRIDINIUM CHLORIDE", "inchikey": "MFNRENCKWNZJMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3.ClH/c1-3-10-19-18(23)14-5-4-11-21(12-14)13-17(22)20-15-6-8-16(24-2)9-7-15;/h3-9,11-12H,1,10,13H2,2H3,(H-,19,20,22,23);1H", "smiles": "[Cl-].COc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)NCC=C)cc1"}, {"compound_id": 3445936, "pref_name": "3,3'-(PIPERAZINE-1,4-DIYLBIS(OXOMETHYLENE))BIS(1-BENZYLPYRIDINIUM)CHLORIDE", "inchikey": "JBJVQIZSZRJXTM-UHFFFAOYSA-L", "inchi": "InChI=1S/C30H30N4O2.2ClH/c35-29(27-13-7-15-31(23-27)21-25-9-3-1-4-10-25)33-17-19-34(20-18-33)30(36)28-14-8-16-32(24-28)22-26-11-5-2-6-12-26;;/h1-16,23-24H,17-22H2;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].O=C(N1CCN(CC1)C(=O)c2ccc[n+](Cc3ccccc3)c2)c4ccc[n+](Cc5ccccc5)c4"}, {"compound_id": 3460315, "pref_name": "2-[2-[4-(4-FLUOROPHENYL)PIPERAZIN-1-YL]ETHYL]-6-(4-CHLOROPHENYL)PYRIDAZIN-3(2H)-ONE", "inchikey": "OMVQBQINUJQERS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClFN4O/c23-18-3-1-17(2-4-18)21-9-10-22(29)28(25-21)16-13-26-11-14-27(15-12-26)20-7-5-19(24)6-8-20/h1-10H,11-16H2", "smiles": "Fc1ccc(cc1)N2CCN(CCN3N=C(C=CC3=O)c4ccc(Cl)cc4)CC2"}, {"compound_id": 3207081, "pref_name": "LEAD DICHLORIDE", "inchikey": "HWSZZLVAJGOAAY-UHFFFAOYSA-L", "inchi": "InChI=1/2ClH.Pb.2H/h2*1H;;;/q;;+4;;/p-2/r2ClH.H2Pb/h2*1H;1H2/q;;+4/p-2", "smiles": "[Pb+2].[Cl-].[Cl-]"}, {"compound_id": 3445616, "pref_name": "4-BROMO-5-(1,3-DIPHENYL-1H-PYRAZOL-4-YL)-3-HYDROXYFURAN-2(5H)-ONE", "inchikey": "AHAZFWOFYHSMMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13BrN2O3/c20-15-17(23)19(24)25-18(15)14-11-22(13-9-5-2-6-10-13)21-16(14)12-7-3-1-4-8-12/h1-11,18,23H", "smiles": "OC1=C(Br)C(OC1=O)c2cn(nc2c3ccccc3)c4ccccc4"}, {"compound_id": 2125177, "pref_name": "ROFECOXIB", "inchikey": "RZJQGNCSTQAWON-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3", "smiles": "CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1"}, {"compound_id": 3206919, "pref_name": "1-PROPENE, 2,3-DIBROMO-", "inchikey": "YMFWYDYJHRGGPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Br2/c1-3(5)2-4/h1-2H2", "smiles": "BrCC(=C)Br"}, {"compound_id": 3200638, "pref_name": "ETHANOL, 2-[2-[(1,1-DIMETHYLETHYL)AMINO]ETHOXY]-", "inchikey": "YDEDDFNFQOPRQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO2/c1-8(2,3)9-4-6-11-7-5-10/h9-10H,4-7H2,1-3H3", "smiles": "CC(C)(C)NCCOCCO"}, {"compound_id": 3209735, "pref_name": "SMZ-PT", "inchikey": "LVUVWJASQQPDSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)", "smiles": "CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1"}, {"compound_id": 2324708, "pref_name": "ILACIRNON", "inchikey": "LUUMLYXKTPBTQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClF3N5O3S/c1-10-6-15(29-33(31,32)11-2-3-14(21)13(7-11)20(22,23)24)17(26-8-10)18(30)16-12-4-5-25-19(12)28-9-27-16/h2-9,29H,1H3,(H,25,27,28)", "smiles": "Cc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1"}, {"compound_id": 3456464, "pref_name": "6,7-O,O-DEMETHYLENE-6,7-O,O-DIMETHYLEPIPODOPHYLLOTOXIN", "inchikey": "JQNGRAVMNACCCG-MYDCNYLUSA-N", "inchi": "InChI=1S/C23H26O8/c1-26-15-8-12-13(9-16(15)27-2)21(24)14-10-31-23(25)20(14)19(12)11-6-17(28-3)22(30-5)18(7-11)29-4/h6-9,14,19-21,24H,10H2,1-5H3/t14-,19+,20-,21+/m0/s1", "smiles": "COc1cc2[C@@H](O)[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c2cc1OC"}, {"compound_id": 2324851, "pref_name": "BMS-984923", "inchikey": "IAYVUQJOKDFLAL-NHCUHLMSSA-N", "inchi": "InChI=1S/C22H15ClN2O2/c23-19-9-5-4-8-18(19)21-20(25-22(26)27-21)17-12-16(13-24-14-17)11-10-15-6-2-1-3-7-15/h1-9,12-14,20-21H,(H,25,26)/t20-,21-/m1/s1", "smiles": "O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2Cl)O1"}, {"compound_id": 3441802, "pref_name": "(7S,8R,8'S)-3,3'-DIMETHOXY-7,9'-EPOXYLIGNANE-4,4',9-TRIOL", "inchikey": "MHXCIKYXNYCMHY-QEEYODRMSA-N", "inchi": "InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15+,20-/m1/s1", "smiles": "COc1cc(C[C@@H]2CO[C@@H]([C@H]2CO)c3ccc(O)c(OC)c3)ccc1O"}, {"compound_id": 3207243, "pref_name": "FTHALIDE", "inchikey": "NMWKWBPNKPGATC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2", "smiles": "Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl"}, {"compound_id": 3210033, "pref_name": "INDIUM TRICHLORIDE", "inchikey": "PSCMQHVBLHHWTO-UHFFFAOYSA-K", "inchi": "InChI=1/3ClH.In/h3*1H;/q;;;+3/p-3", "smiles": "[Cl-].[Cl-].[Cl-].[In+3]"}, {"compound_id": 3428270, "pref_name": "2-(3,4-DIMETHOXY-BENZYL)-NAPHTHALEN-1-OL ", "inchikey": "OPQAGKGZXHWJPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O3/c1-21-17-10-7-13(12-18(17)22-2)11-15-9-8-14-5-3-4-6-16(14)19(15)20/h3-10,12,20H,11H2,1-2H3", "smiles": "COc1ccc(Cc2ccc3ccccc3c2O)cc1OC"}, {"compound_id": 3194671, "pref_name": "DROBULINE", "inchikey": "DAIZVBCVNQSHLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO/c1-15(2)20-14-18(21)13-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3", "smiles": "CC(C)NCC(O)CC(c1ccccc1)c2ccccc2"}, {"compound_id": 3433240, "pref_name": "(2-CHLOROPHENYL)(DIPROPOXYPHOSPHORYL)METHYL 2-(2,4-DICHLOROPHENOXY)PROPANOATE", "inchikey": "SHNKXFNCUMFZES-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26Cl3O6P/c1-4-12-28-32(27,29-13-5-2)22(17-8-6-7-9-18(17)24)31-21(26)15(3)30-20-11-10-16(23)14-19(20)25/h6-11,14-15,22H,4-5,12-13H2,1-3H3", "smiles": "CCCOP(=O)(OCCC)C(OC(=O)C(C)Oc1ccc(Cl)cc1Cl)c2ccccc2Cl"}, {"compound_id": 3459986, "pref_name": "(2Z,4Z)-N-(4-FLUOROPHENYL)-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "QGDGPUXGLNTTGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13FN4S/c1-11-3-2-4-12-9-13-10-20-23-18(24-17(13)22-16(11)12)21-15-7-5-14(19)6-8-15/h2-10H,1H3,(H,21,23)", "smiles": "Cc1cccc2cc3C=NN=C(Nc4ccc(F)cc4)Sc3nc12"}, {"compound_id": 3450867, "pref_name": "N-(4-(4-CYANOPHENOXY)BENZYL)-3-ETHYL-1-METHYL-N-PROPIONYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "LIFDVXVYMLDIGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N4O3/c1-4-19-14-22(27(3)26-19)24(30)28(23(29)5-2)16-18-8-12-21(13-9-18)31-20-10-6-17(15-25)7-11-20/h6-14H,4-5,16H2,1-3H3", "smiles": "CCC(=O)N(Cc1ccc(Oc2ccc(cc2)C#N)cc1)C(=O)c3cc(CC)nn3C"}, {"compound_id": 3233320, "pref_name": "FUMITREMORGIN A", "inchikey": "ACGHJVZDNQZJOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3", "smiles": "COC1=CC2=C(C=C1)C1=C3C(CC(C)(C)OOC(C=C(C)C)N23)N2C(=O)C3CCCN3C(=O)C2(O)C1OCC=C(C)C"}, {"compound_id": 3433789, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-METHOXYETHYL OXALATE", "inchikey": "RIIFTHYISCHTIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13BrClF3N2O5/c1-28-6-7-29-16(26)17(27)30-9-25-14(10-2-4-11(20)5-3-10)12(8-24)13(19)15(25)18(21,22)23/h2-5H,6-7,9H2,1H3", "smiles": "COCCOC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3244713, "pref_name": "BUTYL 4-(4-CHLORO-2-METHYLPHENOXY)BUTYRATE", "inchikey": "KOXLMFVJUQQBIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClO3/c1-3-4-9-19-15(17)6-5-10-18-14-8-7-13(16)11-12(14)2/h7-8,11H,3-6,9-10H2,1-2H3", "smiles": "CCCCOC(=O)CCCOc1c(C)cc(Cl)cc1"}, {"compound_id": 3248075, "pref_name": "B-FENVALERATE", "inchikey": "NYPJDWWKZLNGGM-ZEQRLZLVSA-N", "inchi": "InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24-/m0/s1", "smiles": "CC(C)[C@H](C(=O)O[C@@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1"}, {"compound_id": 3456697, "pref_name": "1,1,1-TRIFLUORODODEC-3-YN-2-ONE", "inchikey": "KVRIETRXMCEVCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17F3O/c1-2-3-4-5-6-7-8-9-10-11(16)12(13,14)15/h2-8H2,1H3", "smiles": "CCCCCCCCC#CC(=O)C(F)(F)F"}, {"compound_id": 3209188, "pref_name": "1,2,2,6,6-PENTAMETHYLPIPERIDIN-4-OL", "inchikey": "NWHNXXMYEICZAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO/c1-9(2)6-8(12)7-10(3,4)11(9)5/h8,12H,6-7H2,1-5H3", "smiles": "CN1C(C)(C)CC(O)CC1(C)C"}, {"compound_id": 3260847, "pref_name": "TERT-AMYL METHYL ETHER", "inchikey": "HVZJRWJGKQPSFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3", "smiles": "CCC(C)(C)OC"}, {"compound_id": 3216018, "pref_name": "PENTATRIACONTANE", "inchikey": "VHQQPFLOGSTQPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3", "smiles": "C(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC"}, {"compound_id": 3445291, "pref_name": "1-METHYL-3-ISOPROPYL-2,6-DIPHENYLPIPERIDIN-4-ONE O-BENZYLOXIME", "inchikey": "KZNKAMDCACYYRB-GNVQSUKOSA-N", "inchi": "InChI=1S/C28H32N2O/c1-21(2)27-25(29-31-20-22-13-7-4-8-14-22)19-26(23-15-9-5-10-16-23)30(3)28(27)24-17-11-6-12-18-24/h4-18,21,26-28H,19-20H2,1-3H3/b29-25-", "smiles": "CC(C)C1C(N(C)C(C/C/1=N/OCc2ccccc2)c3ccccc3)c4ccccc4"}, {"compound_id": 3241078, "pref_name": "4-NITROBENZYL CHLORIDE", "inchikey": "KGCNHWXDPDPSBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2", "smiles": "[O-][N+](=O)c1ccc(CCl)cc1"}, {"compound_id": 3454776, "pref_name": "8-(2,6-DIETHYL-4-METHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-C][1,3,4]OXADIAZEPINE-7,9(3H,8H)-DIONE", "inchikey": "WHWZBOMHQLVZTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N2O3/c1-4-13-9-12(3)10-14(5-2)15(13)16-17(21)19-7-6-8-23-11-20(19)18(16)22/h9-10,16H,4-8,11H2,1-3H3", "smiles": "CCc1cc(C)cc(CC)c1C2C(=O)N3CCCOCN3C2=O"}, {"compound_id": 3226741, "pref_name": "1-(ETHYLAMINO)PROPAN-2-OL", "inchikey": "UCYJVNBJCIZMTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13NO/c1-3-6-4-5(2)7/h5-7H,3-4H2,1-2H3", "smiles": "OC(C)CNCC"}, {"compound_id": 3237771, "pref_name": "CORILAGIN", "inchikey": "TUSDEZXZIZRFGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2", "smiles": "C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O"}, {"compound_id": 3460495, "pref_name": "2-(4-HYDROXYPHENYL)-5,7-DIMETHOXYCHROMAN-4-ONE", "inchikey": "REBBZOCNEVVAPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3", "smiles": "COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccc(O)cc3"}, {"compound_id": 3224558, "pref_name": "DIBROMOPROPIONAMIDE", "inchikey": "DZQCMQRQFZXQKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5Br2NO/c4-1-2(5)3(6)7/h2H,1H2,(H2,6,7)", "smiles": "NC(=O)C(Br)CBr"}, {"compound_id": 3228475, "pref_name": "MONO-N-BUTYLPHOSPHORIC ACID", "inchikey": "BNMJSBUIDQYHIN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H11O4P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)", "smiles": "OP(=O)(O)OCCCC"}, {"compound_id": 3230828, "pref_name": "(2S,3S,4S,5R)-6-[4-[2-[2-(CARBOXYMETHOXY)-2-OXOETHYL]ANILINO]-3,5-DICHLOROPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "YDTXNQMKVXJXMQ-QAKXDBDYSA-N", "inchi": "InChI=1S/C22H21Cl2NO11/c23-11-6-10(35-22-19(31)17(29)18(30)20(36-22)21(32)33)7-12(24)16(11)25-13-4-2-1-3-9(13)5-15(28)34-8-14(26)27/h1-4,6-7,17-20,22,25,29-31H,5,8H2,(H,26,27)(H,32,33)/t17-,18-,19+,20-,22?/m0/s1", "smiles": "c1ccc(c(c1)CC(=O)OCC(=O)O)Nc1c(cc(cc1Cl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl"}, {"compound_id": 3238069, "pref_name": "2-NAPHTHALENESULFONIC ACID, 6,6'-[CARBONYLBIS[IMINO(1-HYDROXY-6,2-NAPHTHALENEDIYL)AZO]]BIS-", "inchikey": "LYTFFOOKDMWMJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H28N6O9S2/c48-39-35-13-9-29(19-27(35)5-15-37(39)46-44-31-7-1-25-21-33(57(51,52)53)11-3-23(25)17-31)42-41(50)43-30-10-14-36-28(20-30)6-16-38(40(36)49)47-45-32-8-2-26-22-34(58(54,55)56)12-4-24(26)18-32/h1-22,48-49H,(H2,42,43,50)(H,51,52,53)(H,54,55,56)", "smiles": "OS(=O)(=O)c1cc2c(cc1)cc(N/N=C1/C=Cc3c(ccc(NC(=O)Nc4cc5c(cc4)C(=O)/C(=N/Nc4cc6c(cc4)cc(cc6)S(=O)(=O)O)/C=C5)c3)C1=O)cc2"}, {"compound_id": 3432590, "pref_name": "CYCLOATE", "inchikey": "DFCAFRGABIXSDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3", "smiles": "CCSC(=O)N(CC)C1CCCCC1"}, {"compound_id": 3193762, "pref_name": "2-KETO-4-HYDROXYGLUTARATE", "inchikey": "WXSKVKPSMAHCSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)", "smiles": "OC(CC(=O)C(O)=O)C(O)=O"}, {"compound_id": 3243777, "pref_name": "1-METHYLENE-1H-INDENE", "inchikey": "HVVZVBWIBBTXAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8/c1-8-6-7-9-4-2-3-5-10(8)9/h2-7H,1H2", "smiles": "C1=CC2=C(C=C1)C(=C)C=C2"}, {"compound_id": 3459902, "pref_name": "7'-AMINO-1-(10-BROMODECYL)-2,2'-DIOXO-4'-THIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE", "inchikey": "XEHFCMZALVAGIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28BrN5O3S/c26-13-9-5-3-1-2-4-6-10-14-31-18-12-8-7-11-16(18)25(23(31)32)17(15-27)20(28)34-21-19(25)22(35)30-24(33)29-21/h7-8,11-12H,1-6,9-10,13-14,28H2,(H2,29,30,33,35)", "smiles": "NC1=C(C#N)C2(C(=O)N(CCCCCCCCCCBr)c3ccccc23)C4=C(NC(=O)NC4=S)O1"}, {"compound_id": 3443643, "pref_name": "1,8-DICHLORO-4-CYANO-2-(2-CHLOROETHYL)-3-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE", "inchikey": "SYTLXIMVHSOSOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl3N3/c1-8-10(4-5-16)14(18)21-13-6-9(17)2-3-12(13)20-15(21)11(8)7-19/h2-3,6H,4-5H2,1H3", "smiles": "Cc1c(CCCl)c(Cl)n2c3cc(Cl)ccc3nc2c1C#N"}, {"compound_id": 3215704, "pref_name": "4-METHYL-2-PROPYLHEXAN-1-OL", "inchikey": "VZXWJVFQXZUFQS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-4-6-10(8-11)7-9(3)5-2/h9-11H,4-8H2,1-3H3", "smiles": "OCC(CCC)CC(C)CC"}, {"compound_id": 3211106, "pref_name": "10A-[2-[4-(DIMETHYLAMINO)PHENYL]VINYL]-3,4,10,10A-TETRAHYDRO-10,10-DIMETHYLPYRIMIDO[1,2-A]INDOL-2(1H)-ONE", "inchikey": "GRDAWTQQWOGWLJ-FYWRMAATSA-N", "inchi": "InChI=1/C23H27N3O/c1-22(2)19-7-5-6-8-20(19)26-16-14-21(27)24-23(22,26)15-13-17-9-11-18(12-10-17)25(3)4/h5-13,15H,14,16H2,1-4H3,(H,24,27)", "smiles": "O=C1NC2(C=CC3=CC=C(C=C3)N(C)C)N(C=4C=CC=CC4C2(C)C)CC1"}, {"compound_id": 3457761, "pref_name": "1'-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YLMETHYL)-5-METHOXYSPIRO[FURO[3,2-B]PYRIDINE-3,3'-INDOL]-2'(1'H)-ONE", "inchikey": "XGUXDXBYIYBDBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N2O5/c1-28-21-9-8-19-22(25-21)24(14-31-19)16-4-2-3-5-17(16)26(23(24)27)13-15-6-7-18-20(12-15)30-11-10-29-18/h2-9,12H,10-11,13-14H2,1H3", "smiles": "COc1ccc2OCC3(C(=O)N(Cc4ccc5OCCOc5c4)c6ccccc36)c2n1"}, {"compound_id": 3230262, "pref_name": "PHENETHYL SALICYLATE", "inchikey": "YNMSDIQQNIRGDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2", "smiles": "Oc1ccccc1C(=O)OCCc2ccccc2"}, {"compound_id": 3227463, "pref_name": "2-DI-TERT-BUTYLPHOSPHINO-2'-(N,N-DIMETHYLAMINO)BIPHENYL", "inchikey": "PHLPNEHPCYZBNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32NP/c1-21(2,3)24(22(4,5)6)20-16-12-10-14-18(20)17-13-9-11-15-19(17)23(7)8/h9-16H,1-8H3", "smiles": "CN(C)c1ccccc1c2ccccc2P(C(C)(C)C)C(C)(C)C"}, {"compound_id": 3428880, "pref_name": "2-METHYL-5-(4-(METHYLSULFONYL)PHENYL)-6-PHENYLTHIAZOLO[3,2-B][1,2,4]TRIAZOLE ", "inchikey": "DLPBGDZVEDZHMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O2S2/c1-12-19-18-21(20-12)16(13-6-4-3-5-7-13)17(24-18)14-8-10-15(11-9-14)25(2,22)23/h3-11H,1-2H3", "smiles": "Cc1nc2sc(c3ccc(cc3)S(=O)(=O)C)c(c4ccccc4)n2n1"}, {"compound_id": 3256507, "pref_name": "3,4,5-TRICHLOROBENZENE-1,2-DIAMINE", "inchikey": "ZFDILXLUXPRASO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl3N2/c7-2-1-3(10)6(11)5(9)4(2)8/h1H,10-11H2", "smiles": "Nc1cc(Cl)c(Cl)c(Cl)c1N"}, {"compound_id": 3215555, "pref_name": "HEXANOIC ANHYDRIDE", "inchikey": "PKHMTIRCAFTBDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O3/c1-3-5-7-9-11(13)15-12(14)10-8-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCCC(=O)OC(=O)CCCCC"}, {"compound_id": 3221905, "pref_name": "2,6-BIS(TERT-BUTYL)-4-(4-MORPHOLINYLMETHYL)PHENOL", "inchikey": "KWGUJRCPGGSTKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31NO2/c1-18(2,3)15-11-14(13-20-7-9-22-10-8-20)12-16(17(15)21)19(4,5)6/h11-12,21H,7-10,13H2,1-6H3", "smiles": "CC(C)(C)c1cc(CN2CCOCC2)cc(c1O)C(C)(C)C"}, {"compound_id": 3211368, "pref_name": "DIETHYL ALLYL-2-CYCLOPENTEN-1-YLMALONATE", "inchikey": "ZJKBNCDQDWUIOF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O4/c1-4-11-15(13(16)18-5-2,14(17)19-6-3)12-9-7-8-10-12/h4,7,9,12H,1,5-6,8,10-11H2,2-3H3", "smiles": "O=C(OCC)C(C(=O)OCC)(CC=C)C1C=CCC1"}, {"compound_id": 3210532, "pref_name": "RO 8-0254", "inchikey": "CMPHKNLTWCBULI-YVLHZVERSA-N", "inchi": "InChI=1S/C20H20ClNO/c1-22(2,23)14-6-10-17-16-8-4-3-7-15(16)12-13-19-18(17)9-5-11-20(19)21/h3-5,7-13H,6,14H2,1-2H3/b17-10-", "smiles": "C[N+](C)([O-])CCC=C/1c2ccccc2C=Cc3c(Cl)cccc13"}, {"compound_id": 2128496, "pref_name": "TOFIMILAST", "inchikey": "DHCOPPHTVOXDKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5S/c1-2-14-13-9-10-22-17(15-8-5-11-24-15)19-20-18(22)16(13)23(21-14)12-6-3-4-7-12/h5,8,11-12H,2-4,6-7,9-10H2,1H3", "smiles": "CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccs3)nnc1-2"}, {"compound_id": 3206194, "pref_name": "PROPANOIC ACID, 2-METHYL-, BUTYL ESTER", "inchikey": "JSLCOZYBKYHZNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3", "smiles": "CCCCOC(=O)C(C)C"}, {"compound_id": 3222489, "pref_name": "FURAN, DIMETHYL-", "inchikey": "FJSKXQVRKZTKSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O/c1-5-3-4-7-6(5)2/h3-4H,1-2H3", "smiles": "Cc1c(C)cco1"}, {"compound_id": 3251912, "pref_name": "MEFENIDRAMIUM METILSULFATE", "inchikey": "GTXRVYHDUSRDFT-UHFFFAOYSA-M", "inchi": "InChI=1/C18H24NO.CH4O4S/c1-19(2,3)14-15-20-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-5-6(2,3)4/h4-13,18H,14-15H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=S(=O)([O-])OC.O(CC[N+](C)(C)C)C(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3215304, "pref_name": "4-[(1,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-4H-PYRAZOL-4-YLIDENE)METHYL]-2,4-DIHYDRO-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE", "inchikey": "QPAPQRFSPBUJAU-UHFFFAOYSA-N", "inchi": "InChI=1/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,18H,1-2H3", "smiles": "O=C1C(=CC2C(=O)N(N=C2C)C=3C=CC=CC3)C(=NN1C=4C=CC=CC4)C"}, {"compound_id": 3245859, "pref_name": "1-(2-METHOXYETHYL)PYRROLIDIN-2-ONE", "inchikey": "QKGBRANQIWBMED-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO2/c1-10-6-5-8-4-2-3-7(8)9/h2-6H2,1H3", "smiles": "O=C1N(CCOC)CCC1"}, {"compound_id": 3453615, "pref_name": "N-(4-METHOXYBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "BTRLNNOHLYYWBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O2/c1-14-10-4-2-9(3-5-10)8-13-11-12-6-7-15-11/h2-5H,6-8H2,1H3,(H,12,13)", "smiles": "COc1ccc(CNC2=NCCO2)cc1"}, {"compound_id": 3252464, "pref_name": "7-(\u00df-D-GALACTOPYRANOSYLOXY)-2-OXO-N-[3-(2,3,6,7-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-1H-PURIN-8-YL)PROPYL]-2H-1-BENZOPYRAN-3-CARBOXAMIDE", "inchikey": "PSHIXQHKZSNFIT-XHOFLWIVSA-N", "inchi": "InChI=1/C26H29N5O11/c1-30-21-17(23(37)31(2)26(30)39)28-16(29-21)4-3-7-27-22(36)13-8-11-5-6-12(9-14(11)41-24(13)38)40-25-20(35)19(34)18(33)15(10-32)42-25/h5-6,8-9,15,18-20,25,32-35H,3-4,7,10H2,1-2H3,(H,27,36)(H,28,29)", "smiles": "O=C1OC=2C=C(OC3OC(CO)C(O)C(O)C3O)C=CC2C=C1C(=O)NCCCC4=NC5=C(N4)C(=O)N(C(=O)N5C)C"}, {"compound_id": 3194479, "pref_name": "1-[[(5-AMINO-1,3,3-TRIMETHYLCYCLOHEXYL)METHYL]AMINO]PROPAN-2-OL", "inchikey": "QUQZYDPUJYFFMD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28N2O/c1-10(16)7-15-9-13(4)6-11(14)5-12(2,3)8-13/h10-11,15-16H,5-9,14H2,1-4H3", "smiles": "OC(C)CNCC1(C)CC(N)CC(C)(C)C1"}, {"compound_id": 3205897, "pref_name": "[1,1'-BIPHENYL]-3,3',5,5'-TETROL", "inchikey": "VZLUGGCFYPMLMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6,13-16H", "smiles": "Oc1cc(cc(O)c1)c1cc(O)cc(O)c1"}, {"compound_id": 3432477, "pref_name": "DIDEHYDROSTEMOFOLINE", "inchikey": "XNUWGEPKIOWLHQ-KQYNXQAPSA-N", "inchi": "InChI=1S/C22H27NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h6,8,11,13-16H,5,7,9-10H2,1-4H3/b8-6+,19-18-/t11-,13-,14+,15-,16+,21-,22+/m0/s1", "smiles": "CC\\C=C\\[C@@]12[C@H]3C[C@H]4[C@H]5[C@H](C)\\C(=C/6\\OC(=O)C(=C6OC)C)\\O[C@]5(O3)[C@@H]1CCN24"}, {"compound_id": 3205812, "pref_name": "PYRIDINE-2,6-DIACETYL", "inchikey": "BEZVGIHGZPLGBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3", "smiles": "CC(=O)c1cccc(n1)C(=O)C"}, {"compound_id": 3194983, "pref_name": "METHYL N-CYANOBENZIMIDATE", "inchikey": "HUJTXVINLQYRNH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8N2O/c1-12-9(11-7-10)8-5-3-2-4-6-8/h2-6H,1H3", "smiles": "N#CN=C(OC)C=1C=CC=CC1"}, {"compound_id": 2126282, "pref_name": "CLIOQUINOL", "inchikey": "QCDFBFJGMNKBDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H", "smiles": "Oc1c(I)cc(Cl)c2cccnc12"}, {"compound_id": 3206887, "pref_name": "ACETAMIDE, N-(2-HYDROXY-3,5-DINITROPHENYL)-", "inchikey": "RMWYWQJCJOEMTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O6/c1-4(12)9-6-2-5(10(14)15)3-7(8(6)13)11(16)17/h2-3,13H,1H3,(H,9,12)", "smiles": "CC(=O)Nc1c(O)c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3207806, "pref_name": "2-AMINOETHANETHIOSULFONIC ACID", "inchikey": "SHWIJIJNPFXOFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NO2S2/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)", "smiles": "NCC[S](O)(=O)=S"}, {"compound_id": 3233286, "pref_name": "CARBONODITHIOIC ACID, O,S-DIMETHYL ESTER", "inchikey": "LABVNFAVENLDHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6OS2/c1-4-3(5)6-2/h1-2H3", "smiles": "COC(=S)SC"}, {"compound_id": 3446478, "pref_name": "2-(3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YLAMINO)-5-METHYLNICOTINIC ACID", "inchikey": "JFCFSEXFWVNSCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F4N2O3/c1-11-7-15(19(27)28)18(25-10-11)26-17-6-5-13(9-16(17)21)12-3-2-4-14(8-12)29-20(22,23)24/h2-10H,1H3,(H,25,26)(H,27,28)", "smiles": "Cc1cnc(Nc2ccc(cc2F)c3cccc(OC(F)(F)F)c3)c(c1)C(=O)O"}, {"compound_id": 3447223, "pref_name": "(+/-)-S-METHYL-N-METHYL-N'-NITRO-N-{(TETRAHYDRO-3-FURYL)METHYL}ISOTHIOUREA", "inchikey": "COYJZGAOJHYTMC-HJWRWDBZSA-N", "inchi": "InChI=1S/C8H15N3O3S/c1-10(5-7-3-4-14-6-7)8(15-2)9-11(12)13/h7H,3-6H2,1-2H3/b9-8-", "smiles": "CS\\C(=N/[N+](=O)[O-])\\N(C)CC1CCOC1"}, {"compound_id": 2323918, "pref_name": "BRENSOCATIB", "inchikey": "AEXFXNFMSAAELR-RXVVDRJESA-N", "inchi": "InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1", "smiles": "Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21"}, {"compound_id": 3452718, "pref_name": "N-METHYL-4-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)-N-(3-PHENYLPROPYL)BUTAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "SGORSAKDIKQTSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H53N3O.3ClH/c1-34(24-17-20-32-18-9-7-10-19-32)23-14-15-26-36-29-27-35(28-30-36)25-13-5-3-2-4-6-16-31-37-33-21-11-8-12-22-33;;;/h7-12,18-19,21-22H,2-6,13-17,20,23-31H2,1H3;3*1H", "smiles": "Cl.Cl.Cl.CN(CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1)CCCc3ccccc3"}, {"compound_id": 3435424, "pref_name": "N-(4-CHLORO-2-(2-(4-FLUOROBENZYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)PIVALAMIDE", "inchikey": "GDMCUXNDBGQROZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClFN3O2/c1-12-9-14(21)10-16(17(12)24-19(27)20(2,3)4)18(26)25-23-11-13-5-7-15(22)8-6-13/h5-10,23H,11H2,1-4H3,(H,24,27)(H,25,26)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccc(F)cc2)c1NC(=O)C(C)(C)C"}, {"compound_id": 3254917, "pref_name": "(2-FORMAMIDO-1,3-THIAZOL-4-YL)(OXO)ACETIC ACID", "inchikey": "JPJMIBGVCGNFQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O4S/c9-2-7-6-8-3(1-13-6)4(10)5(11)12/h1-2H,(H,11,12)(H,7,8,9)", "smiles": "OC(=O)C(=O)c1csc(NC=O)n1"}, {"compound_id": 3249164, "pref_name": "3-ETHYL-5-METHYLPHENOL", "inchikey": "XTCHLXABLZQNNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-3-8-4-7(2)5-9(10)6-8/h4-6,10H,3H2,1-2H3", "smiles": "CCc1cc(C)cc(O)c1"}, {"compound_id": 3235481, "pref_name": "20-HYDROXY-3,6,9,12,15,18-HEXAOXAICOS-1-YL LAURATE", "inchikey": "BQQKPNOCOGNCFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O9/c1-2-3-4-5-6-7-8-9-10-11-26(28)35-25-24-34-23-22-33-21-20-32-19-18-31-17-16-30-15-14-29-13-12-27/h27H,2-25H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3459973, "pref_name": "(3S,4S)-3,4-DIHYDROXY-2,2-DIMETHYL-6-OXO-3,4-DIHYDRO-2H,6H-1,5-DIOXA-TRIPHENYLENE-8-CARBOXYLIC ACID ETHYL ESTER", "inchikey": "ODRQBXFJFKUXGM-LPHOPBHVSA-N", "inchi": "InChI=1S/C21H20O7/c1-4-26-20(25)12-9-13(22)27-18-14(12)10-7-5-6-8-11(10)17-15(18)16(23)19(24)21(2,3)28-17/h5-9,16,19,23-24H,4H2,1-3H3/t16-,19-/m0/s1", "smiles": "CCOC(=O)C1=CC(=O)Oc2c3[C@H](O)[C@H](O)C(C)(C)Oc3c4ccccc4c12"}, {"compound_id": 3441367, "pref_name": "1-I-PROPYL-3-(ALPHA-HYDROXY-4-NITROBENZYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "OPZSGAFIBQBZLF-SEYXRHQNSA-N", "inchi": "InChI=1S/C14H14N2O5/c1-8(2)15-7-11(17)12(14(15)19)13(18)9-3-5-10(6-4-9)16(20)21/h3-6,8,18H,7H2,1-2H3/b13-12-", "smiles": "CC(C)N1CC(=O)\\C(=C(\\O)/c2ccc(cc2)[N+](=O)[O-])\\C1=O"}, {"compound_id": 3225784, "pref_name": "4-[1-(2-PHENYLETHYL)TRIDECYL]PYRIDINE", "inchikey": "TVYBCUBLBGWIGV-UHFFFAOYSA-N", "inchi": "InChI=1/C26H39N/c1-2-3-4-5-6-7-8-9-10-14-17-25(26-20-22-27-23-21-26)19-18-24-15-12-11-13-16-24/h11-13,15-16,20-23,25H,2-10,14,17-19H2,1H3", "smiles": "N=1C=CC(=CC1)C(CCC=2C=CC=CC2)CCCCCCCCCCCC"}, {"compound_id": 2320183, "pref_name": "HYDROCORTAMATE", "inchikey": "FWFVLWGEFDIZMJ-FOMYWIRZSA-N", "inchi": "InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1", "smiles": "CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3449537, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(2,4-DIMETHYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "BUDSHKNXNJDUFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15F2NO/c1-10-6-7-12(11(2)8-10)15-9-21-17(20-15)16-13(18)4-3-5-14(16)19/h3-8,15H,9H2,1-2H3", "smiles": "Cc1ccc(C2COC(=N2)c3c(F)cccc3F)c(C)c1"}, {"compound_id": 3262372, "pref_name": "13-OCTYL-1,4,7,10-TETRAOXA-13-AZACYCLOPENTADECANE", "inchikey": "KMPVQUCVSURRIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO4/c1-2-3-4-5-6-7-8-19-9-11-20-13-15-22-17-18-23-16-14-21-12-10-19/h2-18H2,1H3", "smiles": "CCCCCCCCN1CCOCCOCCOCCOCC1"}, {"compound_id": 3224415, "pref_name": "CYCLOHEX-3-ENE-1-CARBOXYLIC ACID", "inchikey": "VUSWCWPCANWBFG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,8,9)", "smiles": "O=C(O)C1CC=CCC1"}, {"compound_id": 3254663, "pref_name": "M-[(P-AMINOPHENYL)AZO]BENZENESULPHONIC ACID", "inchikey": "BATBWCBBYMPOPE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11N3O3S/c13-9-4-6-10(7-5-9)14-15-11-2-1-3-12(8-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)", "smiles": "O=S(=O)(O)C=1C=CC=C(N=NC2=CC=C(N)C=C2)C1"}, {"compound_id": 3229835, "pref_name": "2-((1-OXODODECYL)AMINO)ETHANESULPHONIC ACID", "inchikey": "KCFRUUYAXCDZNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)", "smiles": "[Na+].CCCCCCCCCCCC(=O)NCC[S]([O-])(=O)=O"}, {"compound_id": 3438359, "pref_name": "(E)2-AMINO-4-(4-BROMOPHENYL)-9-(4-CHLOROSTYRYL)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "ZFSZEFMFLMAUSC-KGVSQERTSA-N", "inchi": "InChI=1S/C27H17BrClN3O/c28-19-8-4-17(5-9-19)24-22-14-7-18-6-13-21(12-3-16-1-10-20(29)11-2-16)32-25(18)26(22)33-27(31)23(24)15-30/h1-14,24H,31H2/b12-3+", "smiles": "NC1=C(C#N)C(c2ccc(Br)cc2)c3ccc4ccc(\\C=C\\c5ccc(Cl)cc5)nc4c3O1"}, {"compound_id": 3430106, "pref_name": "N-(3-(4-HEXYL-2-HYDROXYPHENOXY)PHENYL)ISOXAZOLE-5-CARBOXAMIDE", "inchikey": "ZCNADFROJSFCQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O4/c1-2-3-4-5-7-16-10-11-20(19(25)14-16)27-18-9-6-8-17(15-18)24-22(26)21-12-13-23-28-21/h6,8-15,25H,2-5,7H2,1H3,(H,24,26)", "smiles": "CCCCCCc1ccc(Oc2cccc(NC(=O)c3oncc3)c2)c(O)c1"}, {"compound_id": 3453395, "pref_name": "(2S,3S)-METHYL 2-CINNAMAMIDO-3-METHYLPENTANOATE", "inchikey": "KPNVWGOHTGNCOG-BTZHNTTCSA-N", "inchi": "InChI=1S/C16H21NO3/c1-4-12(2)15(16(19)20-3)17-14(18)11-10-13-8-6-5-7-9-13/h5-12,15H,4H2,1-3H3,(H,17,18)/b11-10+/t12-,15-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)\\C=C\\c1ccccc1)C(=O)OC"}, {"compound_id": 3217426, "pref_name": "N-[4-(AMINOMETHYL)PHENYL]BENZENESULPHONAMIDE MONOHYDROCHLORIDE", "inchikey": "DPFVUKKSEKESLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14N2O2S.ClH/c14-10-11-6-8-12(9-7-11)15-18(16,17)13-4-2-1-3-5-13;/h1-9,15H,10,14H2;1H", "smiles": "Cl.O=S(=O)(NC1=CC=C(C=C1)CN)C=2C=CC=CC2"}, {"compound_id": 3202038, "pref_name": "2,2'-(DIAZENE-1,2-DIYLDIETHANE-1,1-DIYL)BIS-4,5-DIHYDRO-1H-IMIDAZOLE DIHYDROCHLORIDE", "inchikey": "RVFZRQFHSNGFBI-UHFFFAOYNA-N", "inchi": "InChI=1S/C12H22N6/c1-9(11-13-3-4-14-11)7-17-18-8-10(2)12-15-5-6-16-12/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16)/b18-17+/t9-,10+", "smiles": "[Cl-].[Cl-].CC(CN=NCC(C)C1=NCCN1)C1=NCCN1.[H+].[H+]"}, {"compound_id": 3434125, "pref_name": "N',N''-DISULFANEDIYLBIS(N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE)", "inchikey": "ODCKORJZYUEPTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H54N4O4S2/c1-13-33-15-19-35(20-16-33)41(51)47(45(43(7,8)9)39(49)37-25-29(3)23-30(4)26-37)53-54-48(42(52)36-21-17-34(14-2)18-22-36)46(44(10,11)12)40(50)38-27-31(5)24-32(6)28-38/h15-28H,13-14H2,1-12H3", "smiles": "CCc1ccc(cc1)C(=O)N(SSN(N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)C(=O)c3ccc(CC)cc3)N(C(=O)c4cc(C)cc(C)c4)C(C)(C)C"}, {"compound_id": 3228705, "pref_name": "TRANS-4,5- DIHYDRODIOL- 1-NITROPYRENE", "inchikey": "HSGLBAJOUBFGPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO3/c18-17(19)12-7-6-11-14-9(12)5-4-8-2-1-3-10(13(8)14)15-16(11)20-15/h1-7,15-16H", "smiles": "c1cc2ccc3c(ccc4c3c2c(c1)C1C4O1)N(=O)=O"}, {"compound_id": 3247378, "pref_name": "BENZENECARBOPEROXOIC ACID, 1,1'-(1,1,4,4-TETRAMETHYL-1,4-BUTANEDIYL) ESTER", "inchikey": "RIPYNJLMMFGZSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26O6/c1-21(2,27-25-19(23)17-11-7-5-8-12-17)15-16-22(3,4)28-26-20(24)18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3", "smiles": "CC(C)(CCC(C)(C)OOC(=O)c1ccccc1)OOC(=O)c1ccccc1"}, {"compound_id": 3450397, "pref_name": "3-(4-TERT-BUTYLPHENYL)-3-(2-CHLOROPYRIDIN-4-YL)-N-(3,4-DIMETHOXYPHENETHYL)ACRYLAMIDE", "inchikey": "CELGSAPWEZLYGV-NKFKGCMQSA-N", "inchi": "InChI=1S/C28H31ClN2O3/c1-28(2,3)22-9-7-20(8-10-22)23(21-13-15-30-26(29)17-21)18-27(32)31-14-12-19-6-11-24(33-4)25(16-19)34-5/h6-11,13,15-18H,12,14H2,1-5H3,(H,31,32)/b23-18-", "smiles": "COc1ccc(CCNC(=O)\\C=C(\\c2ccc(cc2)C(C)(C)C)/c3ccnc(Cl)c3)cc1OC"}, {"compound_id": 3259383, "pref_name": "2-METHYL-5-(METHYLTHIO)PYRAZINE", "inchikey": "DNBQBSWEJGAAIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3", "smiles": "CC1=CN=C(C=N1)SC;CSC1=CN=C(C)C=N1"}, {"compound_id": 3198134, "pref_name": "METHYL BIS[(1,2,3,4,4A,5,8,8A-OCTAHYDRO-1,4:5,8-DIMETHANONAPHTHALEN-2-YL)METHYL] PHOSPHITE", "inchikey": "UEMDWNLDOFKCLT-UHFFFAOYSA-N", "inchi": "InChI=1/C27H37O3P/c1-28-31(29-12-20-8-18-10-22(20)26-16-4-2-14(6-16)24(18)26)30-13-21-9-19-11-23(21)27-17-5-3-15(7-17)25(19)27/h2-5,14-27H,6-13H2,1H3", "smiles": "O(P(OCC1CC2CC1C3C4C=CC(C4)C23)OCC5CC6CC5C7C8C=CC(C8)C67)C"}, {"compound_id": 2319886, "pref_name": "JNJ-49095397", "inchikey": "RTDCVLCTBQDLBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H36N6O4/c1-22-10-12-24(13-11-22)40-31(19-29(39-40)34(2,3)4)38-33(42)36-27-14-15-28(26-9-7-6-8-25(26)27)44-20-23-16-17-35-30(18-23)37-32(41)21-43-5/h6-19H,20-21H2,1-5H3,(H,35,37,41)(H2,36,38,42)", "smiles": "COCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1"}, {"compound_id": 2126914, "pref_name": "HEXAMINOLEVULINATE", "inchikey": "RYQOILLJDKPETL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3", "smiles": "CCCCCCOC(=O)CCC(=O)CN"}, {"compound_id": 3441414, "pref_name": "1-ISOPENTYLOXY-3-METHOXYBENZENE", "inchikey": "TZZJRILNDXJXGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-10(2)7-8-14-12-6-4-5-11(9-12)13-3/h4-6,9-10H,7-8H2,1-3H3", "smiles": "COc1cccc(OCCC(C)C)c1"}, {"compound_id": 3443460, "pref_name": "(2-AMINO-4,5-DIHYDROTHIENO[2,3-B]THIOPHEN-3-YL)(4-CHLOROPHENYL)METHANONE", "inchikey": "XUFMREVPILSXTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClNOS2/c14-8-3-1-7(2-4-8)11(16)10-9-5-6-17-13(9)18-12(10)15/h1-4H,5-6,15H2", "smiles": "Nc1sc2SCCc2c1C(=O)c3ccc(Cl)cc3"}, {"compound_id": 3222029, "pref_name": "TEBUFELONE", "inchikey": "ZHXUEUKVDMWSKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28O2/c1-8-9-10-11-17(21)14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h1,12-13,22H,9-11H2,2-7H3", "smiles": "CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CCCC#C"}, {"compound_id": 3205015, "pref_name": "HELIOTRIDINE, 7,9-DITIGLATE (ASPERUMINE)", "inchikey": "HMXNAWUWVBSLJC-ALOUTBNOSA-N", "inchi": "InChI=1S/C18H25NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h5-7,15-16H,8-11H2,1-4H3/b12-5+,13-6+/t15-,16+/m0/s1", "smiles": "C/C=C(C)/C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C"}, {"compound_id": 3256544, "pref_name": "ADENOSINE DIPHOSPHATE RIBOSE", "inchikey": "SRNWOUGRCWSEMX-TYASJMOZSA-N", "inchi": "InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1", "smiles": "C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O"}, {"compound_id": 2322164, "pref_name": "PROTHIPENDYL HYDROCHLORIDE", "inchikey": "CQJSAKJMCVSEGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3S.ClH/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19;/h3-5,7-10H,6,11-12H2,1-2H3;1H", "smiles": "CN(C)CCCN1c2ccccc2Sc2cccnc21.Cl"}, {"compound_id": 3435058, "pref_name": "N-(2,4-DIMETHYLPHENYL)-2-HYDROXYCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "PJCLJPGZMHHQFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO3S/c1-10-7-8-12(11(2)9-10)15-19(17,18)14-6-4-3-5-13(14)16/h7-9,13-16H,3-6H2,1-2H3", "smiles": "Cc1ccc(NS(=O)(=O)C2CCCCC2O)c(C)c1"}, {"compound_id": 3228301, "pref_name": "2,5-DIMETHYLFURAN-3(2H)-ONE", "inchikey": "ASOSVCXGWPDUGN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3", "smiles": "O=C1C=C(OC1C)C"}, {"compound_id": 3207007, "pref_name": "O-TERT-BUTYLHYDROXYLAMINE HYDROCHLORIDE", "inchikey": "ZBDXGNXNXXPKJI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H11NO.ClH/c1-4(2,3)6-5;/h5H2,1-3H3;1H", "smiles": "Cl.O(N)C(C)(C)C"}, {"compound_id": 3241721, "pref_name": "D-PSICOSE", "inchikey": "BJHIKXHVCXFQLS-PUFIMZNGSA-N", "inchi": "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2", "smiles": "OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO"}, {"compound_id": 3429373, "pref_name": "2-(4-HYDROXYPHENYL)-1H-BENZIMIDAZOLE ", "inchikey": "REOGMBVECOGANJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O/c16-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)15-13/h1-8,16H,(H,14,15)", "smiles": "Oc1ccc(cc1)c2nc3ccccc3[nH]2"}, {"compound_id": 3447239, "pref_name": "SIDERIDIOL", "inchikey": "FUCQPLBXTBVUNO-KYQPOWKGSA-N", "inchi": "InChI=1S/C19H30O3/c1-12-9-18-10-13(12)4-5-14(18)17(2)6-3-7-19(22,11-20)15(17)8-16(18)21/h9,13-16,20-22H,3-8,10-11H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1", "smiles": "CC1=C[C@]23C[C@H]1CC[C@H]2[C@]4(C)CCC[C@](O)(CO)[C@H]4C[C@@H]3O"}, {"compound_id": 3441526, "pref_name": "6-(BENZYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZIN-4(1H)-ONE", "inchikey": "HEKBVKQVBGOLQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4OS/c17-11-9-7-14-16-10(9)15-12(18-11)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15,16)", "smiles": "O=C1SC(=Nc2[nH]ncc12)NCc3ccccc3"}, {"compound_id": 3445900, "pref_name": "2-(5-METHYLTHIOPHEN-2YL)-1H-ANTHRA[1,2-D]IMIDAZOLE-6,11-DIONE", "inchikey": "SMGAKYMJEVSTRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12N2O2S/c1-10-6-9-15(25-10)20-21-14-8-7-13-16(17(14)22-20)19(24)12-5-3-2-4-11(12)18(13)23/h2-9H,1H3,(H,21,22)", "smiles": "Cc1ccc(s1)c2nc3ccc4C(=O)c5ccccc5C(=O)c4c3[nH]2"}, {"compound_id": 3436246, "pref_name": "N-[3-(3H-BENZO[F]COUMARIN-1-YLMETHOXY)-PHENYL]-ACETAMIDE", "inchikey": "HVBDERFYOGCTLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17NO4/c1-14(24)23-17-6-4-7-18(12-17)26-13-16-11-21(25)27-20-10-9-15-5-2-3-8-19(15)22(16)20/h2-12H,13H2,1H3,(H,23,24)", "smiles": "CC(=O)Nc1cccc(OCC2=CC(=O)Oc3ccc4ccccc4c23)c1"}, {"compound_id": 3444831, "pref_name": "2-METHOXY-5-((PERFLUOROBENZYL(PHENETHYL)AMINO)METHYL)PHENOL", "inchikey": "NTAFXQCJYCFPLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20F5NO2/c1-31-18-8-7-15(11-17(18)30)12-29(10-9-14-5-3-2-4-6-14)13-16-19(24)21(26)23(28)22(27)20(16)25/h2-8,11,30H,9-10,12-13H2,1H3", "smiles": "COc1ccc(CN(CCc2ccccc2)Cc3c(F)c(F)c(F)c(F)c3F)cc1O"}, {"compound_id": 3238801, "pref_name": "4-[2-(2-METHOXYETHOXY)ETHOXY]ANILINE", "inchikey": "IWXQVPLYQQTJTR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17NO3/c1-13-6-7-14-8-9-15-11-4-2-10(12)3-5-11/h2-5H,6-9,12H2,1H3", "smiles": "O(C1=CC=C(N)C=C1)CCOCCOC"}, {"compound_id": 3442419, "pref_name": "DEC-D-DIBOA", "inchikey": "HIUPWESTRAWIHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO4/c1-2-3-4-5-6-7-8-13-18(21)23-19-15-11-9-10-12-16(15)22-14-17(19)20/h9-12H,2-8,13-14H2,1H3", "smiles": "CCCCCCCCCC(=O)ON1C(=O)COc2ccccc12"}, {"compound_id": 2126493, "pref_name": "DOCUSATE", "inchikey": "HNSDLXPSAYFUHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)", "smiles": "CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O"}, {"compound_id": 3253719, "pref_name": "METHYL P-CHLOROBENZOATE", "inchikey": "LXNFVVDCCWUUKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3", "smiles": "COC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3444152, "pref_name": "1-(2,5-DIMETHOXY-PHENYL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "JWHVWZIUUQZEGG-CMDGGOBGSA-N", "inchi": "InChI=1S/C26H31NO6/c1-27-13-11-17(12-14-27)25-24(32-5)16-23(31-4)19(26(25)33-6)8-9-21(28)20-15-18(29-2)7-10-22(20)30-3/h7-11,15-16H,12-14H2,1-6H3/b9-8+", "smiles": "COc1ccc(OC)c(c1)C(=O)\\C=C\\c2c(OC)cc(OC)c(C3=CCN(C)CC3)c2OC"}, {"compound_id": 3237947, "pref_name": "TYLOSIN D (RELOMYCIN)", "inchikey": "QDAVFUSCCPXZTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H79NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,18,24-30,32-33,35-45,48,50,52-55H,13,16-17,19-22H2,1-12H3", "smiles": "CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CCO)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC"}, {"compound_id": 3233346, "pref_name": "3,4,5-TRIMETHOXYHYDROCINNAMIC ACID", "inchikey": "ZCYXGVJUZBKJAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)", "smiles": "COc1cc(CCC(=O)O)cc(OC)c1OC"}, {"compound_id": 3218158, "pref_name": "SAR115740", "inchikey": "OCSHTBUKRNOLMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17F2N3O/c25-18-3-1-2-15(10-18)14-29-22-7-4-19(26)11-17(22)13-23(29)24(30)28-20-5-6-21-16(12-20)8-9-27-21/h1-13,27H,14H2,(H,28,30)", "smiles": "C1=CC(=CC(=C1)F)CN2C3=C(C=C(C=C3)F)C=C2C(=O)NC4=CC5=C(C=C4)NC=C5"}, {"compound_id": 2324724, "pref_name": "TRANSCROCETIN", "inchikey": "PANKHBYNKQNAHN-MQQNZMFNSA-N", "inchi": "InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+", "smiles": "CC(/C=C/C=C(\\C)C(=O)O)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)O"}, {"compound_id": 3442177, "pref_name": "2-((1,3-DIOXOLAN-2-YL)METHYL)-8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "GNPGGNUKEKXRKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4O6/c1-11-12-5-4-6-13(29-19-20-14(25-2)9-15(21-19)26-3)17(12)18(24)23(22-11)10-16-27-7-8-28-16/h4-6,9,16H,7-8,10H2,1-3H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(CC4OCCO4)C(=O)c23)C)n1"}, {"compound_id": 3239597, "pref_name": "LINEAR POLYDIMETHYLSILOXANE N=8", "inchikey": "BWOVCDPFYDQAMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H66O9Si10/c1-32(2,3)23-34(7,8)25-36(11,12)27-38(15,16)29-40(19,20)31-41(21,22)30-39(17,18)28-37(13,14)26-35(9,10)24-33(4,5)6/h1-22H3", "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C"}, {"compound_id": 2321701, "pref_name": "ARBUTIN", "inchikey": "BJRNKVDFDLYUGJ-RMPHRYRLSA-N", "inchi": "InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3226330, "pref_name": "1-BROMO-2,6-DIFLUOROBENZENE", "inchikey": "HRZTZLCMURHWFY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3BrF2/c7-6-4(8)2-1-3-5(6)9/h1-3H", "smiles": "FC1=CC=CC(F)=C1Br"}, {"compound_id": 3199317, "pref_name": "1,3-PROPANEDIOL, 2-AMINO-", "inchikey": "KJJPLEZQSCZCKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2", "smiles": "NC(CO)CO"}, {"compound_id": 3444434, "pref_name": "2-(6-CHLORO-2-METHOXY-6-METHYL-5,6-DIHYDROPYRIDIN-3-YLAMINO)-4,5-DIHYDRO-1H-IMIDAZOL-3-IUM", "inchikey": "AQMRXKMJHQAHSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15ClN4O/c1-10(11)4-3-7(8(15-10)16-2)14-9-12-5-6-13-9/h3H,4-6H2,1-2H3,(H2,12,13,14)", "smiles": "COC1=NC(C)(Cl)CC=C1NC2=NCCN2"}, {"compound_id": 3433381, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 3-(2,2-DICHLOROETHENYL)-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "AANVBWWJTCIDTL-YHSRVBBISA-N", "inchi": "InChI=1S/C49H70Cl2O12/c1-11-25(2)42-28(5)17-18-48(63-42)23-33-20-32(62-48)16-15-27(4)41(26(3)13-12-14-31-24-57-44-40(52)29(6)19-35(45(53)59-33)49(31,44)55)60-38-22-36(56-10)43(30(7)58-38)61-46(54)39-34(21-37(50)51)47(39,8)9/h12-15,19,21,25-26,28,30,32-36,38-44,52,55H,11,16-18,20,22-24H2,1-10H3/b13-12+,27-15+,31-14+/t25?,26-,28-,30-,32+,33-,34?,35-,36-,38-,39?,40+,41-,42+,43-,44+,48+,49+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)C5C(C=C(Cl)Cl)C5(C)C)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3197210, "pref_name": "FURAZABOL", "inchikey": "RGLLOUBXMOGLDQ-IVEVATEUSA-N", "inchi": "InChI=1/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3", "smiles": "OC1(C)CCC2C3CCC4CC5=NON=C5CC4(C)C3CCC21C"}, {"compound_id": 3259750, "pref_name": "2H-2,4A-METHANONAPHTHALENE-8-METHANOL, 1,3,4,5,6,7-HEXAHYDRO-1,1,5,5-TETRAMETHYL-, (2S,4AR)-", "inchikey": "SQQNKCAPKQIRBP-LRDDRELGSA-N", "inchi": "InChI=1S/C16H26O/c1-14(2)7-5-11(10-17)13-15(3,4)12-6-8-16(13,14)9-12/h12,17H,5-10H2,1-4H3/t12-,16-/m0/s1", "smiles": "CC1(C)CCC(=C2C(C)(C)[C@H]3CCC12C3)CO"}, {"compound_id": 3233454, "pref_name": "1-PROPANAMINE, N,2-DIMETHYL-", "inchikey": "QKYWADPCTHTJHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N/c1-5(2)4-6-3/h5-6H,4H2,1-3H3", "smiles": "C[NH2+]CC(C)C"}, {"compound_id": 3457280, "pref_name": "METHYL(1S,3S)-3-[(E)-2-(4-FLUOROPHENYL)VINYL]-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "YFGAUELSBNQERX-YSDIBMRGSA-N", "inchi": "InChI=1S/C15H17FO2/c1-15(2)12(13(15)14(17)18-3)9-6-10-4-7-11(16)8-5-10/h4-9,12-13H,1-3H3/b9-6+/t12-,13+/m0/s1", "smiles": "COC(=O)[C@H]1[C@H](\\C=C\\c2ccc(F)cc2)C1(C)C"}, {"compound_id": 3195399, "pref_name": "CINNAMYL BROMIDE", "inchikey": "RUROFEVDCUGKHD-QPJJXVBHSA-N", "inchi": "InChI=1/C9H9Br/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2", "smiles": "BrCC=CC=1C=CC=CC1"}, {"compound_id": 3260591, "pref_name": "5H-DIBENZO(A,D)CYCLOHEPTEN-5-ONE, 10,11-DIHYDRO-, OXIME", "inchikey": "BYNLMOBUYHLZQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c17-16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,17H,9-10H2", "smiles": "ON=C1c2ccccc2CCc2c1cccc2"}, {"compound_id": 3431417, "pref_name": "N-HYDROXY-3-(4'-HYDROXYBIPHENYL-4-YL)PROPANAMIDE ", "inchikey": "BAVCWBNKXZAMDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3/c17-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(18)16-19/h1-2,4-9,17,19H,3,10H2,(H,16,18)", "smiles": "ONC(=O)CCc1ccc(cc1)c2ccc(O)cc2"}, {"compound_id": 3459638, "pref_name": "2-PHENYL-4-(1H-TETRAZOL-5-YL)THIAZOLE", "inchikey": "OVHXHFWPXKHFFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N5S/c1-2-4-7(5-3-1)10-11-8(6-16-10)9-12-14-15-13-9/h1-6H,(H,12,13,14,15)", "smiles": "c1ccc(cc1)c2nc(cs2)c3nnn[nH]3"}, {"compound_id": 3245599, "pref_name": "SPIROXAMINE", "inchikey": "PUYXTUJWRLOUCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3", "smiles": "CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1"}, {"compound_id": 3243928, "pref_name": "CARBIC ANHYDRIDE", "inchikey": "KNDQHSIWLOJIGP-UMRXKNAASA-N", "inchi": "InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2/t4-,5+,6-,7+", "smiles": "O=C1OC(=O)C2C3CC(C=C3)C12"}, {"compound_id": 3238196, "pref_name": "3-ACETYLPHENANTHRENE", "inchikey": "JKVNPRNAHRHQDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O/c1-11(17)14-9-8-13-7-6-12-4-2-3-5-15(12)16(13)10-14/h2-10H,1H3", "smiles": "CC(=O)C1=CC=C2C=CC3=CC=CC=C3C2=C1"}, {"compound_id": 3435531, "pref_name": "CIS-CYANO(3-PHENOXYPHENYL)METHYL 2-(3-(2-BROMOVINYL)-2,2-DIMETHYLCYCLOPROPYL)ACETATE", "inchikey": "IIUICYKKKIMBCR-HZNVLCCKSA-N", "inchi": "InChI=1S/C23H22BrNO3/c1-23(2)19(11-12-24)20(23)14-22(26)28-21(15-25)16-7-6-10-18(13-16)27-17-8-4-3-5-9-17/h3-13,19-21H,14H2,1-2H3/b12-11+/t19-,20+,21?/m1/s1", "smiles": "CC1(C)[C@@H](CC(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)[C@H]1\\C=C\\Br"}, {"compound_id": 3233479, "pref_name": "1-METHYLPYRENE", "inchikey": "KBSPJIWZDWBDGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3", "smiles": "Cc1c2ccc3cccc4ccc(cc1)c2c34"}, {"compound_id": 3444194, "pref_name": "CIS-N,N-DIMETHYL-N-{[(4R*,5S*)-5-NIETHYL-2,2-DIPHENYL-L,3-DIOXOIAN-4-YL]METHYL}AININE OXALATE ", "inchikey": "WDFNEFNKYQBXSE-QVNYQEOOSA-N", "inchi": "InChI=1S/C19H23NO2.C2H2O4/c1-15-18(14-20(2)3)22-19(21-15,16-10-6-4-7-11-16)17-12-8-5-9-13-17;3-1(4)2(5)6/h4-13,15,18H,14H2,1-3H3;(H,3,4)(H,5,6)/t15-,18+;/m0./s1", "smiles": "C[C@@H]1OC(O[C@@H]1CN(C)C)(c2ccccc2)c3ccccc3.OC(=O)C(=O)O"}, {"compound_id": 3224363, "pref_name": "3,3\u2032-[(2,5-DIMETHYL-1,4-PHENYLENE)BIS[IMINO(1-ACETYL-2-OXO-2,1-ETHANEDIYL)AZO]]BIS[4-CHLOROBENZOIC ACID]", "inchikey": "MFNRAHKNWDJWME-UHFFFAOYNA-N", "inchi": "InChI=1/C30H26Cl2N6O8/c1-13-9-22(34-28(42)26(16(4)40)38-36-24-12-18(30(45)46)6-8-20(24)32)14(2)10-21(13)33-27(41)25(15(3)39)37-35-23-11-17(29(43)44)5-7-19(23)31/h5-12,25-26H,1-4H3,(H,33,41)(H,34,42)(H,43,44)(H,45,46)", "smiles": "CC(=O)C(=NNc1cc(ccc1Cl)C(O)=O)C(=O)Nc1cc(C)c(NC(=O)C(=NNc2cc(ccc2Cl)C(O)=O)C(C)=O)cc1C"}, {"compound_id": 3232665, "pref_name": "4-FLUOROPROPIOPHENONE", "inchikey": "QIJNVLLXIIPXQT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9FO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3", "smiles": "O=C(C1=CC=C(F)C=C1)CC"}, {"compound_id": 3226309, "pref_name": "TETRACHLORO-M-XYLENE", "inchikey": "NTUBJKOTTSFEEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl4/c1-3-5(9)4(2)7(11)8(12)6(3)10/h1-2H3", "smiles": "Cc1c(Cl)c(C)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3210531, "pref_name": "NAPHTHALENE, 2-BUTOXY-", "inchikey": "CDMIQAIIIBPTRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O/c1-2-3-10-15-14-9-8-12-6-4-5-7-13(12)11-14/h4-9,11H,2-3,10H2,1H3", "smiles": "CCCCOc1ccc2ccccc2c1"}, {"compound_id": 3261799, "pref_name": "1-[(E)-(5-HYDROXY-1H-INDOL-3-YL)METHYLIDENEAMINO]-2-PENTYLGUANIDINE", "inchikey": "XOIKMYVDZKDZFH-VXLYETTFSA-N", "inchi": "InChI=1S/C15H21N5O/c1-2-3-4-7-17-15(16)20-19-10-11-9-18-14-6-5-12(21)8-13(11)14/h5-6,8-10,18,21H,2-4,7H2,1H3,(H3,16,17,20)/b19-10+", "smiles": "CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(cc12)O"}, {"compound_id": 3206566, "pref_name": "CYCLOHEXANESULFONYL FLUORIDE, DECAFLUORO(TRIFLUOROMETHYL)-", "inchikey": "SLYWOXPMQGKVAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F14O2S/c8-1(7(18,19)20)2(9,10)3(11,12)4(13,14)5(15,16)6(1,17)24(21,22)23", "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)S(F)(=O)=O"}, {"compound_id": 3455880, "pref_name": "(E)-N-(ALLYLOXY)-2-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-2-OXOACETIMIDOYL CYANIDE", "inchikey": "RKBFMTXVOUHART-RIYZIHGNSA-N", "inchi": "InChI=1S/C11H14N4O3/c1-4-5-17-14-8(7-12)10(16)13-9-6-11(2,3)18-15-9/h4H,1,5-6H2,2-3H3,(H,13,15,16)/b14-8+", "smiles": "CC1(C)CC(=NO1)NC(=O)\\C(=N\\OCC=C)\\C#N"}, {"compound_id": 3447314, "pref_name": "N-(1-((2-CHLOROTHIAZOL-5-YL)METHYL)-5,5-DIMETHOXYTETRAHYDROPYRIMIDIN-2(1H)-YLIDENE)NITRAMIDE", "inchikey": "PXMWGOPPRXCDNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClN5O4S/c1-19-10(20-2)5-13-9(14-16(17)18)15(6-10)4-7-3-12-8(11)21-7/h3H,4-6H2,1-2H3,(H,13,14)", "smiles": "COC1(CN\\C(=N/[N+](=O)[O-])\\N(Cc2cnc(Cl)s2)C1)OC"}, {"compound_id": 3431942, "pref_name": "SID14734358 ", "inchikey": "MXEPJJIJIOQZPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2NO2/c1-16(2)13(17)18-12-9-6-4-3-5-8(9)10(14)7-11(12)15/h3-7H,1-2H3", "smiles": "CN(C)C(=O)Oc1c(Cl)cc(Cl)c2ccccc12"}, {"compound_id": 3254103, "pref_name": "METHIOTHEPIN", "inchikey": "RLJFTICUTYVZDG-GOSISDBHSA-N", "inchi": "InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m1/s1", "smiles": "CSc1ccc2Sc3ccccc3C[C@@H]([NH+]4CC[NH+](C)CC4)c2c1"}, {"compound_id": 3242150, "pref_name": "OXANOL", "inchikey": "CELWCAITJAEQNL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2/c6-5-3-1-2-4-7-5/h5-6H,1-4H2", "smiles": "OC1OCCCC1"}, {"compound_id": 3199990, "pref_name": "(3Z)-3-HEXEN-1-YL (2Z)-2-METHYL-2-BUTENOATE", "inchikey": "JNWQKXUWZWKUAY-MHOVPGDZSA-N", "inchi": "InChI=1/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3", "smiles": "CCC=C/CCOC(=O)C(C)=CC"}, {"compound_id": 3200281, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 13 EO", "inchikey": "JYLCUEZUZADVFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H88O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-45-20-22-47-24-26-49-28-30-51-32-34-53-36-38-55-40-42-57-43-41-56-39-37-54-35-33-52-31-29-50-27-25-48-23-21-46-19-17-44/h44H,2-43H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3245659, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 2 EO", "inchikey": "ODVCVPYKUZAQDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-26-17-18-27-16-14-22(25)28-20-21(24)19-23/h21,23-24H,2-20H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3236633, "pref_name": "6-ETHYL-3-METHYLOCT-2-EN-4-YNE-1,6-DIOL", "inchikey": "OVHYGGOAWKXJLR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O2/c1-4-11(13,5-2)8-6-10(3)7-9-12/h7,12-13H,4-5,9H2,1-3H3", "smiles": "OCC=C(C#CC(O)(CC)CC)C"}, {"compound_id": 3206186, "pref_name": "4-THIAZOLIDINONE, 5-(3-ETHYL-2(3H)-BENZOXAZOLYLIDENE)-3-PHENYL-2-THIOXO-", "inchikey": "NZXOOVIFUOKSNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O2S2/c1-2-19-13-10-6-7-11-14(13)22-17(19)15-16(21)20(18(23)24-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3/b17-15+", "smiles": "CCn1/c(=C/2SC(=S)N(C2=O)c2ccccc2)/oc2c1cccc2"}, {"compound_id": 3233228, "pref_name": "ALPHA-BROMO(2H7)TOLUENE", "smiles": "ClCc1ccccc1"}, {"compound_id": 3437145, "pref_name": "1-MORPHOLINO-3-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)PROPAN-1-ONE", "inchikey": "BSSHCKANTPYWKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O3S/c19-12(18-5-7-20-8-6-18)3-9-22-14-17-16-13(21-14)11-2-1-4-15-10-11/h1-2,4,10H,3,5-9H2", "smiles": "O=C(CCSc1oc(nn1)c2cccnc2)N3CCOCC3"}, {"compound_id": 3457191, "pref_name": "(E/Z)-3-(4-METHYL-1-PHENYL-1-PENTENYL)PYRIDINE", "inchikey": "KUSVSSRCIRFGLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N/c1-14(2)10-11-17(15-7-4-3-5-8-15)16-9-6-12-18-13-16/h3-9,11-14H,10H2,1-2H3", "smiles": "CC(C)C\\C=C(/c1ccccc1)\\c2cccnc2"}, {"compound_id": 3219288, "pref_name": "MOLYBDENUM DISULPHIDE", "inchikey": "CWQXQMHSOZUFJS-UHFFFAOYSA-N", "inchi": "InChI=1S/Mo.2S", "smiles": "S=[Mo]=S"}, {"compound_id": 3225335, "pref_name": "N2-BENZYL TERT-BUTYL N2-CARBOXY-L-(2-AMINOGLUTARAMATE", "inchikey": "UCFPQVRNAZMYMC-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24N2O5/c1-17(2,3)24-15(21)13(9-10-14(18)20)19-16(22)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,18,20)(H,19,22)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)OC(C)(C)C)CCC(=O)N"}, {"compound_id": 3456547, "pref_name": "METHYL 5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "JYOGELYHVLPIJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N6O7S/c1-19-10(7(6-14-19)11(20)26-4)27(22,23)18-13(21)17-12-15-8(24-2)5-9(16-12)25-3/h5-6H,1-4H3,(H2,15,16,17,18,21)", "smiles": "COC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3429806, "pref_name": "N-BENZYLANILINE", "inchikey": "GTWJETSWSUWSEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10,14H,11H2", "smiles": "C(Nc1ccccc1)c2ccccc2"}, {"compound_id": 3208373, "pref_name": "1,2,3,4,7,8,9-HEPTACHLORODIBENZOFURAN (1,2,3,4,7,8,9-HPCDF)", "inchikey": "VEZCTZWLJYWARH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H", "smiles": "c1c2c(c3c(o2)c(c(c(c3Cl)Cl)Cl)Cl)c(c(c1Cl)Cl)Cl"}, {"compound_id": 3429431, "pref_name": "2-(2-(1-(PYRIMIDIN-4-YL)ETHYLIDENE)HYDRAZINYL)BENZO[D]OXAZOLE ", "inchikey": "OWAOUOQUKHITTA-RQZCQDPDSA-N", "inchi": "InChI=1S/C13H11N5O/c1-9(10-6-7-14-8-15-10)17-18-13-16-11-4-2-3-5-12(11)19-13/h2-8H,1H3,(H,16,18)/b17-9+", "smiles": "C\\C(=N/Nc1oc2ccccc2n1)\\c3ccncn3"}, {"compound_id": 3234207, "pref_name": "2-BUTYLOCTAN-1-OL", "inchikey": "XMVBHZBLHNOQON-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3", "smiles": "CCCCCCC(CO)CCCC"}, {"compound_id": 3429892, "pref_name": "(2E)-2-{5-BROMO-2-[(3-CYANOBENZYL)OXY]BENZYLIDENE}HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "XXQTVGRMOYZCQQ-ZVBGSRNCSA-N", "inchi": "InChI=1S/C16H14BrN5O/c17-14-4-5-15(13(7-14)9-21-22-16(19)20)23-10-12-3-1-2-11(6-12)8-18/h1-7,9H,10H2,(H4,19,20,22)/b21-9+", "smiles": "NC(=N)N\\N=C\\c1cc(Br)ccc1OCc2cccc(c2)C#N"}, {"compound_id": 3216147, "pref_name": "2-PHENYL-2-PIPERIDINOACETONITRILE", "inchikey": "IXQJQHORYHYKBD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2/c14-11-13(12-7-3-1-4-8-12)15-9-5-2-6-10-15/h1,3-4,7-8,13H,2,5-6,9-10H2", "smiles": "N#CC(C=1C=CC=CC1)N2CCCCC2"}, {"compound_id": 3214463, "pref_name": "NSC 159256", "inchikey": "PSGFNVAAKYVOAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12)", "smiles": "CC(=O)Nc1c(Cl)cc(C)cc1"}, {"compound_id": 3434741, "pref_name": "(2,2-DIMETHYL-2H-CHROMEN-5-YL)METHANOL ", "inchikey": "WQWOQDOPTSBQAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-12(2)7-6-10-9(8-13)4-3-5-11(10)14-12/h3-7,13H,8H2,1-2H3", "smiles": "CC1(C)Oc2cccc(CO)c2C=C1"}, {"compound_id": 3210864, "pref_name": "AMINOFLAVONE", "inchikey": "RTUZVPPGTJRELI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N2O2/c1-6-13(18)15(21)12-10(22)5-11(23-16(12)14(6)19)7-2-3-9(20)8(17)4-7/h2-5H,20-21H2,1H3", "smiles": "Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)N)oc2c1F)N)F"}, {"compound_id": 3248627, "pref_name": "UNOPROSTONE", "inchikey": "TVHAZVBUYQMHBC-SNHXEXRGSA-N", "inchi": "InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1", "smiles": "CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=CCCCC(=O)O"}, {"compound_id": 3459428, "pref_name": "4-CHLORO-2-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-5-(4-(5-(TRIFLUOROMETHYL)PYRIDIN-2-YL)PIPERAZIN-1-YL)PYRIDAZIN-3(2H)-ONE", "inchikey": "NJAVHSORYSVNBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Cl3F6N5O/c22-13-7-12(21(28,29)30)8-14(23)18(13)35-19(36)17(24)15(10-32-35)33-3-5-34(6-4-33)16-2-1-11(9-31-16)20(25,26)27/h1-2,7-10H,3-6H2", "smiles": "FC(F)(F)c1ccc(nc1)N2CCN(CC2)C3=C(Cl)C(=O)N(N=C3)c4c(Cl)cc(cc4Cl)C(F)(F)F"}, {"compound_id": 3434989, "pref_name": "1-[(3R)-3-(4-METHOXYPHENYL)HEPTYL]-1H-1,2,4-TRIAZOLE", "inchikey": "UCIULKFVCITFNF-CQSZACIVSA-N", "inchi": "InChI=1S/C16H23N3O/c1-3-4-5-14(10-11-19-13-17-12-18-19)15-6-8-16(20-2)9-7-15/h6-9,12-14H,3-5,10-11H2,1-2H3/t14-/m1/s1", "smiles": "CCCC[C@H](CCn1cncn1)c2ccc(OC)cc2"}, {"compound_id": 3222194, "pref_name": "2-HYDROXYMETHYLETHYL 1-METHYLPROPYL MALEATE", "inchikey": "OFICLNLYVZRNFC-WAYWQWQTSA-N", "inchi": "InChI=1/C11H18O5/c1-3-9(2)16-11(14)6-5-10(13)15-8-4-7-12/h5-6,9,12H,3-4,7-8H2,1-2H3", "smiles": "O=C(OCCCO)C=CC(=O)OC(C)CC"}, {"compound_id": 3431897, "pref_name": "CIS-N-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYL)BENZO[D]OXAZOL-2-AMINE", "inchikey": "PSLLUEPNSLSABN-SZPZYZBQSA-N", "inchi": "InChI=1S/C29H33N9O/c1-36-14-16-37(17-15-36)21-10-12-22(13-11-21)38-28-25(27(30)31-18-32-28)26(35-38)19-6-8-20(9-7-19)33-29-34-23-4-2-3-5-24(23)39-29/h2-9,18,21-22H,10-17H2,1H3,(H,33,34)(H2,30,31,32)/t21-,22+", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3nc(c4ccc(Nc5oc6ccccc6n5)cc4)c7c(N)ncnc37"}, {"compound_id": 3197447, "pref_name": "HALOXON", "inchikey": "KULDXINYXFTXMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3", "smiles": "Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12"}, {"compound_id": 3228509, "pref_name": "DUROQUINONE", "inchikey": "WAMKWBHYPYBEJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3", "smiles": "CC1=C(C)C(=O)C(=C(C)C1=O)C"}, {"compound_id": 3211936, "pref_name": "HEXANE, 1-BUTOXY-", "inchikey": "QCYFOZWGXKXDJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O/c1-3-5-7-8-10-11-9-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCCCOCCCC"}, {"compound_id": 3209827, "pref_name": "P-ANISYL-P-BENZOQUINONE", "inchikey": "LMZUGHSRDZORTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c1-16-11-5-2-9(3-6-11)12-8-10(14)4-7-13(12)15/h2-8H,1H3", "smiles": "COc1ccc(cc1)C1=CC(=O)C=CC1=O"}, {"compound_id": 3439948, "pref_name": "3-{5-[4-MORPHOLIN-4-YL-6-(QUINOLIN-8-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "OHNXFJZAEYUCSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H19N7O5S/c35-23-18(15-17-5-1-2-8-19(17)37-23)22-32-33-27(39-22)40-26-30-24(34-11-13-36-14-12-34)29-25(31-26)38-20-9-3-6-16-7-4-10-28-21(16)20/h1-10,15H,11-14H2", "smiles": "O=C1Oc2ccccc2C=C1c3oc(Sc4nc(Oc5cccc6cccnc56)nc(n4)N7CCOCC7)nn3"}, {"compound_id": 3438665, "pref_name": "(Z)-3-PHENYL-5-((1-PHENYL-3-(THIOPHEN-2-YL)-1H-PYRAZOL-4-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "XWWQHMYRAIPVKI-ZHZULCJRSA-N", "inchi": "InChI=1S/C23H15N3O2S2/c27-22-20(30-23(28)26(22)18-10-5-2-6-11-18)14-16-15-25(17-8-3-1-4-9-17)24-21(16)19-12-7-13-29-19/h1-15H/b20-14-", "smiles": "O=C1S\\C(=C/c2cn(nc2c3cccs3)c4ccccc4)\\C(=O)N1c5ccccc5"}, {"compound_id": 2126545, "pref_name": "EFATUTAZONE", "inchikey": "JCYNMRJCUYVDBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33)", "smiles": "Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N"}, {"compound_id": 3446234, "pref_name": "1-(2-FLUOROPHENYL)-3-(4-METHOXYBENZOFURAN-5-YL)-5-PHENYL-1H-PYRAZOLE", "inchikey": "CZTGSWAYXMZCGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17FN2O2/c1-28-24-17(11-12-23-18(24)13-14-29-23)20-15-22(16-7-3-2-4-8-16)27(26-20)21-10-6-5-9-19(21)25/h2-15H,1H3", "smiles": "COc1c(ccc2occc12)c3cc(c4ccccc4)n(n3)c5ccccc5F"}, {"compound_id": 3193247, "pref_name": "3-ALLYLRHODANINE", "inchikey": "GYGUTBCTEJBRAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NOS2/c1-2-3-7-5(8)4-10-6(7)9/h2H,1,3-4H2", "smiles": "C=CCN1C(=O)CSC1=S"}, {"compound_id": 3236399, "pref_name": "2,4,6,8-TETRACHLORODIBENZOFURAN", "inchikey": "ZSPJEACWUWSAGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-7-8-2-6(14)4-10(16)12(8)17-11(7)9(15)3-5/h1-4H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C=C(Cl)C=C3C2=C1"}, {"compound_id": 3246038, "pref_name": "ETHYL N-(PHENYLMETHYL)GLYCINATE", "inchikey": "ULOLIZHBYWAICY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-2-14-11(13)9-12-8-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3", "smiles": "CCOC(=O)CNCc1ccccc1"}, {"compound_id": 3251293, "pref_name": "ETHYL (2E,4Z)-DECA-2,4-DIENOATE", "inchikey": "OPCRGEVPIBLWAY-QNRZBPGKSA-N", "inchi": "InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+", "smiles": "CCCCCC=C/C=C/C(=O)OCC"}, {"compound_id": 3261187, "pref_name": "2,2-DIMETHYLAZIRIDINE", "inchikey": "FGRJGEWVJCCOJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9N/c1-4(2)3-5-4/h5H,3H2,1-2H3", "smiles": "N1CC1(C)C"}, {"compound_id": 3217951, "pref_name": "3-HYDROXY-4-METHYLBENZALDEHYDE", "inchikey": "DHVJHJQBQKKPNB-UHFFFAOYSA-N", "smiles": "O=CC1=CC=C(C)C(O)=C1"}, {"compound_id": 3236982, "pref_name": "(S)-5-HYDROXYPROPAFENONE", "inchikey": "LUTWDNUXHDYZRA-SFHVURJKSA-N", "inchi": "InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3/t18-/m0/s1", "smiles": "CCCNC[C@@H](COc1ccc(cc1C(=O)CCc1ccccc1)O)O"}, {"compound_id": 3225781, "pref_name": "BIS-(2-METHYL-3-FURYL) TETRASULFIDE", "inchikey": "WCQMHJWTXQMUQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2S4/c1-7-9(3-5-11-7)13-15-16-14-10-4-6-12-8(10)2/h3-6H,1-2H3", "smiles": "Cc2occc2SSSSc1ccoc1C"}, {"compound_id": 3448451, "pref_name": "ISOPROPYL ISOPROPYL(METHYL(4-NITROPHENOXY)PHOSPHOROTHIOYL)CARBAMATE", "inchikey": "LIBLLQGQKVMQEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N2O5PS/c1-10(2)15(14(17)20-11(3)4)22(5,23)21-13-8-6-12(7-9-13)16(18)19/h6-11H,1-5H3", "smiles": "CC(C)OC(=O)N(C(C)C)P(=S)(C)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3456524, "pref_name": "ETHYL 5-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "AQAYNJCYCCXMQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N6O7S/c1-6-9-12(14(23)29-7-2)13(22(3)20-9)30(25,26)21-16(24)19-15-17-10(27-4)8-11(18-15)28-5/h8H,6-7H2,1-5H3,(H2,17,18,19,21,24)", "smiles": "CCOC(=O)c1c(CC)nn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3437098, "pref_name": "(S)-2-(N-(4-(2-ACETAMIDO-3-OXO-3-(5-OXO-5-(PHENETHYLAMINO)PENTYLAMINO)PROPYL)-2-ETHYLPHENYL)-1-CARBOXYFORMAMIDO)BENZOIC ACID", "inchikey": "HZCXELQXYUFNCN-NDEPHWFRSA-N", "inchi": "InChI=1S/C35H40N4O8/c1-3-26-21-25(16-17-29(26)39(33(43)35(46)47)30-14-8-7-13-27(30)34(44)45)22-28(38-23(2)40)32(42)37-19-10-9-15-31(41)36-20-18-24-11-5-4-6-12-24/h4-8,11-14,16-17,21,28H,3,9-10,15,18-20,22H2,1-2H3,(H,36,41)(H,37,42)(H,38,40)(H,44,45)(H,46,47)/t28-/m0/s1", "smiles": "CCc1cc(C[C@H](NC(=O)C)C(=O)NCCCCC(=O)NCCc2ccccc2)ccc1N(C(=O)C(=O)O)c3ccccc3C(=O)O"}, {"compound_id": 3203273, "pref_name": "4,6-NONANEDIONE", "inchikey": "ZDYWPVCQPUPOJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3", "smiles": "CCCC(=O)CC(=O)CCC"}, {"compound_id": 3229942, "pref_name": "ACETIC ACID, [[(1-METHYLETHYLIDENE)AMINO]OXY]-", "inchikey": "JZHMMFMMAKFDRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO3/c1-4(2)6-9-3-5(7)8/h3H2,1-2H3,(H,7,8)", "smiles": "CC(=NOCC(=O)O)C"}, {"compound_id": 3444496, "pref_name": "4-(3-(5-(N-(4-BROMOPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "HFGMHJACKVEMIH-MHWRWJLKSA-N", "inchi": "InChI=1S/C29H23BrN2O7S/c1-18(33)38-26-15-9-20(17-27(26)39-19(2)34)10-16-29(35)31-25-7-3-6-24-23(25)5-4-8-28(24)40(36,37)32-22-13-11-21(30)12-14-22/h3-17,32H,1-2H3,(H,31,35)/b16-10+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4ccc(Br)cc4)cc1OC(=O)C"}, {"compound_id": 3430341, "pref_name": "4-(4-(FURAN-2-YLMETHYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL)BENZENESULFONAMIDE ", "inchikey": "DHCKGWRSGKQVAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F3N4O3S/c17-16(18,19)13-8-14(21-9-11-2-1-7-26-11)23-15(22-13)10-3-5-12(6-4-10)27(20,24)25/h1-8H,9H2,(H2,20,24,25)(H,21,22,23)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2nc(NCc3occc3)cc(n2)C(F)(F)F"}, {"compound_id": 3439540, "pref_name": "6-(1-ADAMANTYLTHIO)-2-PHENYLPYRIDINE", "inchikey": "KSAQDFKZKSJTNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NS/c1-2-5-18(6-3-1)19-7-4-8-20(22-19)23-21-12-15-9-16(13-21)11-17(10-15)14-21/h1-8,15-17H,9-14H2", "smiles": "C1C2CC3CC1CC(C3)(C2)Sc4cccc(n4)c5ccccc5"}, {"compound_id": 3239415, "pref_name": "CANNABICOUMARONONE", "inchikey": "CSSYBWPIBDITMG-UHFFFAOYSA-N", "smiles": "CC(CCC1C(C)(C)OC2=C3C1=COC3=CC(CCCCC)=C2)=O"}, {"compound_id": 3225897, "pref_name": "(2,3-EPOXYPROPYL)BENZENE", "inchikey": "JFDMLXYWGLECEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-2-4-8(5-3-1)6-9-7-10-9/h1-5,9H,6-7H2", "smiles": "C1OC1Cc2ccccc2"}, {"compound_id": 3195092, "pref_name": "OPANIXIL", "inchikey": "ZAVGHCJPBOQKEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21F3N6O2/c1-4-27(12-7-5-6-11(8-12)19(20,21)22)15(29)13-9-24-16(25-14(13)23)28-10-18(2,3)26-17(28)30/h5-9H,4,10H2,1-3H3,(H,26,30)(H2,23,24,25)", "smiles": "CCN(C(=O)c1cnc(nc1N)N2CC(C)(C)NC2=O)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3258944, "pref_name": "2-BUTENOIC ACID, 2-CYCLOHEXYLETHENYL ESTER", "inchikey": "CXPCFXOZPWMTLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h2,6,9-11H,3-5,7-8H2,1H3/b6-2+,10-9+", "smiles": "C/C=C/C(=O)O/C=C/C1CCCCC1"}, {"compound_id": 3215785, "pref_name": "7-METHYLQUINOLINE", "inchikey": "KDYVCOSVYOSHOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3", "smiles": "Cc1cc2ncccc2cc1"}, {"compound_id": 3436881, "pref_name": "2-(4-NITROBENZYLAMINO)-7,8,9,10-TETRAHYDROAZEPINO[2,1-B]QUINAZOLIN-12(6H)-ONE", "inchikey": "QERPLHWEBTZFLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N4O3/c25-20-17-12-15(21-13-14-5-8-16(9-6-14)24(26)27)7-10-18(17)22-19-4-2-1-3-11-23(19)20/h5-10,12,21H,1-4,11,13H2", "smiles": "[O-][N+](=O)c1ccc(CNc2ccc3N=C4CCCCCN4C(=O)c3c2)cc1"}, {"compound_id": 3230505, "pref_name": "PERFLUORO-13-(METHYL)TETRADECANOYL FLUORIDE", "inchikey": "ULTHBMBLJPAOJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15F30O/c16-1(46)2(17,18)4(20,21)6(24,25)8(28,29)10(32,33)12(36,37)13(38,39)11(34,35)9(30,31)7(26,27)5(22,23)3(19,14(40,41)42)15(43,44)45", "smiles": "O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3217796, "pref_name": "HEXAPHENYLDISTANNATHIANE", "inchikey": "NTCQOKPUDSWFJF-UHFFFAOYSA-N", "inchi": "InChI=1/6C6H5.S.2Sn/c6*1-2-4-6-5-3-1;;;/h6*1-5H;;;/rC36H30SSn2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H", "smiles": "S([Sn](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)[Sn](C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6"}, {"compound_id": 3205337, "pref_name": "CINNAMYL SALICYLATE", "inchikey": "BQLBAKUNQYHLCM-RMKNXTFCSA-N", "inchi": "InChI=1/C16H14O3/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11,17H,12H2", "smiles": "O=C(OCC=CC=1C=CC=CC1)C=2C=CC=CC2O"}, {"compound_id": 3201856, "pref_name": "PYRIDINIUM, 1-\u200b[4-\u200b[[4-\u200b[2-\u200b[5-\u200b(ACETYLAMINO)\u200b-\u200b2-\u200bMETHOXY-\u200b4-\u200b[2-\u200b(3,\u200b6,\u200b8-\u200bTRISULFO-\u200b2-\u200bNAPHTHALENYL)\u200bDIAZENYL]\u200bPHENYL]\u200bDIAZENYL]\u200b-\u200b8-\u200bSULFO-\u200b1-\u200bNAPHTHALENYL]\u200bAMINO]\u200b-\u200b6-\u200bAMINO-\u200b1,\u200b3,\u200b5-\u200bTRIAZIN-\u200b2-\u200bYL]\u200b-\u200b3-\u200bCARBOXY-\u200b, INNER SALT, SODIUM SALT (1:X)", "inchikey": "FXDZGEHGDLOBCJ-UHFFFAOYSA-O", "inchi": "InChI=1S/C38H29N11O16S4/c1-18(50)40-26-15-28(30(65-2)16-27(26)46-48-29-14-23-20(12-33(29)69(62,63)64)11-21(66(53,54)55)13-32(23)68(59,60)61)47-45-24-8-9-25(34-22(24)6-3-7-31(34)67(56,57)58)41-37-42-36(39)43-38(44-37)49-10-4-5-19(17-49)35(51)52/h3-17H,1-2H3,(H8-,39,40,41,42,43,44,47,48,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1", "smiles": "COc1cc(N=Nc2cc3c(cc(cc3cc2S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c(NC(C)=O)cc1N=Nc1ccc(Nc2nc(N)nc(n2)-[n+]2cccc(c2)C(O)=O)c2c(cccc12)S(O)(=O)=O"}, {"compound_id": 3223262, "pref_name": "4-METHYL-2-(2-METHYL-1-PROPENYL)-1,3-DIOXANE", "inchikey": "MIHZNPXEZUDVDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-7(2)6-9-10-5-4-8(3)11-9/h6,8-9H,4-5H2,1-3H3", "smiles": "O1CCC(OC1C=C(C)C)C"}, {"compound_id": 3231249, "pref_name": "2,7-ANTHRACENEDISULFONIC ACID, 9,10-DIHYDRO-1,8-DIHYDROXY-4,5-DINITRO-9,10-DIOXO-", "inchikey": "JJRLFGKLVBSIQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6N2O14S2/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)10-8(13(7)19)4(16(23)24)2-6(12(10)18)32(28,29)30/h1-2,17-18H,(H,25,26,27)(H,28,29,30)", "smiles": "Oc1c(cc(c2c1C(=O)c1c(C2=O)c(cc(c1O)S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O"}, {"compound_id": 3432338, "pref_name": "1-ACETYL-5-(3,4,5-TRIMETHOXYPHENYL)-3-PHENYL-4,5-DIHYDRO-(1H)-PYRAZOLE ", "inchikey": "GPXBKWFDMRUFFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O4/c1-13(23)22-17(12-16(21-22)14-8-6-5-7-9-14)15-10-18(24-2)20(26-4)19(11-15)25-3/h5-11,17H,12H2,1-4H3", "smiles": "COc1cc(cc(OC)c1OC)C2CC(=NN2C(=O)C)c3ccccc3"}, {"compound_id": 2322266, "pref_name": "ANISOTROPINE", "inchikey": "XGGHHHBGPSNXFE-ZSHCYNCHSA-N", "inchi": "InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16+", "smiles": "CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C"}, {"compound_id": 3455801, "pref_name": "5-CHLORO-2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "OMMMBCKPHVLUTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClN4/c1-6-5-7(2)16(15-6)11-13-8(3)10(12)9(4)14-11/h5H,1-4H3", "smiles": "Cc1cc(C)n(n1)c2nc(C)c(Cl)c(C)n2"}, {"compound_id": 3434694, "pref_name": "2-ETHOXYETHYL 2-CYANO-4-METHYL-3-((2-PHENYLOXAZOL-4-YL)METHYLAMINO)PENT-2-ENOATE", "inchikey": "RVGKBKGXHWDWSQ-HNENSFHCSA-N", "inchi": "InChI=1S/C21H25N3O4/c1-4-26-10-11-27-21(25)18(12-22)19(15(2)3)23-13-17-14-28-20(24-17)16-8-6-5-7-9-16/h5-9,14-15,23H,4,10-11,13H2,1-3H3/b19-18-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1coc(n1)c2ccccc2)\\C(C)C)\\C#N"}, {"compound_id": 3427652, "pref_name": "(E)-1-(4-METHYLPHENYL)-2-(4-DIMETHYLAMINOPHENYL)-ETHENE ", "inchikey": "GAIASHRATFIFKI-CMDGGOBGSA-N", "inchi": "InChI=1S/C17H19N/c1-14-4-6-15(7-5-14)8-9-16-10-12-17(13-11-16)18(2)3/h4-13H,1-3H3/b9-8+", "smiles": "CN(C)c1ccc(\\C=C\\c2ccc(C)cc2)cc1"}, {"compound_id": 3210908, "pref_name": "N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-(METHYL((PERFLUOROHEXYL)ETHYLSULFONYL)AMINO)-1-PROPANAMINIUM", "inchikey": "IXKVVULTIBZSFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21F13N2O4S/c1-30(6-4-7-31(2,3)9-10(32)33)36(34,35)8-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h4-9H2,1-3H3", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[S](=O)(=O)N(CCC[N+](CC([O-])=O)(C)C)C"}, {"compound_id": 3450295, "pref_name": "4-(DIFLUOROMETHYL)-2-METHYL-N-(2-(4-METHYLPENTAN-2-YL)THIOPHEN-3-YL)THIAZOLE-5-CARBOXAMIDE", "inchikey": "TWYFNXVNUVZDET-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20F2N2OS2/c1-8(2)7-9(3)13-11(5-6-22-13)20-16(21)14-12(15(17)18)19-10(4)23-14/h5-6,8-9,15H,7H2,1-4H3,(H,20,21)", "smiles": "CC(C)CC(C)c1sccc1NC(=O)c2sc(C)nc2C(F)F"}, {"compound_id": 3233401, "pref_name": "CITENAZONE", "inchikey": "RSDBTLQLXWMYRU-ZHACJKMWSA-N", "inchi": "InChI=1S/C7H6N4S2/c8-3-5-1-2-6(13-5)4-10-11-7(9)12/h1-2H,4H2,(H2,9,12)/b11-10+", "smiles": "NC(=S)N/N=C/c1sc(cc1)C#N"}, {"compound_id": 3214336, "pref_name": "3-METHOXYPYRIDINE", "inchikey": "UMJSCPRVCHMLSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3", "smiles": "COc1cccnc1"}, {"compound_id": 3250292, "pref_name": "9H-CARBAZOLE-1-CARBOXAMIDE, N-(4-CHLOROPHENYL)-2-HYDROXY-", "inchikey": "AIYBQVVTHZHPDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClN2O2/c20-11-5-7-12(8-6-11)21-19(24)17-16(23)10-9-14-13-3-1-2-4-15(13)22-18(14)17/h1-10,22-23H,(H,21,24)", "smiles": "Oc1ccc2c3c([nH]c2c1C(=O)Nc1ccc(Cl)cc1)cccc3"}, {"compound_id": 3238676, "pref_name": "BUTIBUFEN", "inchikey": "UULSXYSSHHRCQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,15,16)", "smiles": "CCC(C1=CC=C(C=C1)CC(C)C)C(=O)O"}, {"compound_id": 3261479, "pref_name": "2-NONENENITRILE, 2,3-DIMETHYL-", "inchikey": "FCYCBANDFCFMCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N/c1-4-5-6-7-8-10(2)11(3)9-12/h4-8H2,1-3H3", "smiles": "CCCCCCC(C)=C(/C)C#N"}, {"compound_id": 3446948, "pref_name": "N-ETHYL-1-METHYL-N-PROPYL-3-(4-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "PFCIIZHQZGCRNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22F3N3O2/c1-4-10-24(5-2)17(25)15-11-23(3)22-16(15)26-12-13-6-8-14(9-7-13)18(19,20)21/h6-9,11H,4-5,10,12H2,1-3H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3259228, "pref_name": "2-ETHOXY-1-PROPANOL", "inchikey": "DEDUBNVYPMOFDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-3-7-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1", "smiles": "CCOC(C)CO"}, {"compound_id": 3232152, "pref_name": "N-DESMETHYLCLOZAPINE", "inchikey": "JNNOSTQEZICQQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2", "smiles": "C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42"}, {"compound_id": 3220590, "pref_name": "C12 ALCOHOL, 2 EO, 3 PO", "inchikey": "NFCGUUQGESAYEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H52O6/c1-5-6-7-8-9-10-11-12-13-14-16-28-20-23(2)30-22-25(4)31-21-24(3)29-19-18-27-17-15-26/h23-26H,5-22H2,1-4H3", "smiles": "CCCCCCCCCCCCOCC(OCC(OCC(C)OCCOCCO)C)C"}, {"compound_id": 3205110, "pref_name": "9,10-BIS(CHLOROMETHYL)ANTHRACENE", "inchikey": "UOSROERWQJTVNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H,9-10H2", "smiles": "ClCc1c2ccccc2c(CCl)c3ccccc13"}, {"compound_id": 3251594, "pref_name": "3-DIMETHYLAMINO-1-(3-PYRIDYL)-2-PROPEN-1-ONE", "inchikey": "MZLRFUCMBQWLNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-8H,1-2H3", "smiles": "CN(C)C=CC(=O)c1cccnc1"}, {"compound_id": 3251039, "pref_name": "PHENOL, 4,\u200b4'-\u200b(2,\u200b2-\u200bDIOXIDO-\u200b3H-\u200b1,\u200b2-\u200bBENZOXATHIOL-\u200b3-\u200bYLIDENE)\u200bBIS[3-\u200bMETHYL-\u200b, SODIUM SALT (1:1)", "inchikey": "KMXOGGPOKJLSPQ-UHFFFAOYSA-M", "inchi": "InChI=1/C21H18O5S.Na/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)26-27(21,24)25;/h3-12,22-23H,1-2H3;/q;+1/p-1", "smiles": "[Na+].CC1=C(C=CC(O)=C1)C1(C2=C(OS1(=O)=O)C=CC=C2)C1=C(C)C=C([O-])C=C1"}, {"compound_id": 2125990, "pref_name": "BINDARIT", "inchikey": "MTHORRSSURHQPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)", "smiles": "CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O"}, {"compound_id": 3439507, "pref_name": "6-CHLORO-3-(4-FLUOROPHENYL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "OSBCVGUDZYVTTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12ClFN2O/c21-14-6-11-18-17(12-14)20(25)24(16-9-7-15(22)8-10-16)19(23-18)13-4-2-1-3-5-13/h1-12H", "smiles": "Fc1ccc(cc1)N2C(=O)c3cc(Cl)ccc3N=C2c4ccccc4"}, {"compound_id": 2124155, "pref_name": "HELIUM", "inchikey": "SWQJXJOGLNCZEY-UHFFFAOYSA-N", "inchi": "InChI=1S/He", "smiles": "[He]"}, {"compound_id": 3256223, "pref_name": "DIPROPYLENE GLYCOL DIMETHACRYLATE", "inchikey": "JFZBUNLOTDDXNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O5/c1-9(2)13(15)18-7-11(5)17-8-12(6)19-14(16)10(3)4/h11-12H,1,3,7-8H2,2,4-6H3", "smiles": "CC(COC(C)COC(=O)C(=C)C)OC(=O)C(=C)C"}, {"compound_id": 3241715, "pref_name": "2,3-DIHYDROXY-CIGUATOXIN 3C", "inchikey": "VQXQRLSNRSKMKP-FCWXQPSFSA-N", "inchi": "InChI=1S/C57H84O18/c1-26-18-38-40(22-45-51(72-38)28(3)49(61)55-52(73-45)27(2)29(4)57(75-55)16-9-17-64-57)68-42-24-48-56(5,74-43(42)19-26)47(60)23-41-35(70-48)11-7-6-10-32-33(67-41)12-8-13-34-36(65-32)14-15-37-39(66-34)21-46-54(71-37)50(62)53-44(69-46)20-30(58)31(59)25-63-53/h6-8,12,14-15,26-55,58-62H,9-11,13,16-25H2,1-5H3/b7-6-,12-8-/t26-,27+,28+,29+,30-,31-,32-,33+,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55+,56+,57-/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=CC[C@@H]9[C@@H](O8)/C=CC[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)C[C@H]([C@@H](CO3)O)O)O)O)(O[C@@H]6C1)C"}, {"compound_id": 3229571, "pref_name": "HEXANEDIOIC ACID, DIOCTADECYL ESTER", "inchikey": "GYFBKUFUJKHFLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-41(43)37-33-34-38-42(44)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3458516, "pref_name": "(2-BROMO-ETHYL)-(5,6-DICHLORO-BENZOTHIAZOL-2-YL)-AMINE", "inchikey": "FZHXEYYKAWHJGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7BrCl2N2S/c10-1-2-13-9-14-7-3-5(11)6(12)4-8(7)15-9/h3-4H,1-2H2,(H,13,14)", "smiles": "Clc1cc2nc(NCCBr)sc2cc1Cl"}, {"compound_id": 3236694, "pref_name": "2,2,4,4,6,6-HEXAMETHYLCYCLOTRISILAZANE", "inchikey": "WGGNJZRNHUJNEM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H21N3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h7-9H,1-6H3", "smiles": "N1[Si](N[Si](N[Si]1(C)C)(C)C)(C)C"}, {"compound_id": 3247400, "pref_name": "TETRASODIUM 5-[[2,4-DIHYDROXY-5-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AZO]-4-HYDROXY-3-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "YEYRLCHTGWGSQF-UHFFFAOYSA-J", "inchi": "InChI=1/C40H28N10O19S4.4Na/c51-33-19-34(52)31(18-30(33)45-43-23-5-1-21(2-6-23)41-28-11-9-25(49(54)55)15-35(28)71(61,62)63)46-47-32-17-27(70(58,59)60)13-20-14-37(73(67,68)69)39(40(53)38(20)32)48-44-24-7-3-22(4-8-24)42-29-12-10-26(50(56)57)16-36(29)72(64,65)66;;;;/h1-19,41-42,51-53H,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC=3C=C(N=NC4=CC(=CC5=CC(=C(N=NC6=CC=C(C=C6)NC7=CC=C(C=C7S(=O)(=O)[O-])[N+](=O)[O-])C(O)=C45)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=CC3O)C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3242069, "pref_name": "2,5-DIAMINOBENZYL ALCOHOL", "inchikey": "NKNCGBHPGCHYCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4,8-9H2", "smiles": "OCC1=CC(N)=CC=C1N"}, {"compound_id": 3443842, "pref_name": "(E)-1-(4-CHLOROPHENYL)-2-(4-FLUOROPHENYL)ETHENE", "inchikey": "MDMHVXMRSGOUTG-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H10ClF/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H/b2-1+", "smiles": "Fc1ccc(\\C=C\\c2ccc(Cl)cc2)cc1"}, {"compound_id": 3241554, "pref_name": "DICHLOROMETHOXYMETHYLSILANE", "inchikey": "XPOUOLHBJYJZGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C2H6Cl2OSi/c3-2(4)5-1-6/h2H,1H2,6H3", "smiles": "ClC(Cl)OC[SiH3]"}, {"compound_id": 3221074, "pref_name": "[1R-(1A,3\u00df,5A)]-6,6-DIMETHYL-2-METHYLENEBICYCLO[3.1.1]HEPT-3-YL ACETATE", "inchikey": "UDBAGFUFASPUFS-OUAUKWLOSA-N", "inchi": "InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3/t9-,10+,11-/m1/s1", "smiles": "CC(=O)O[C@@H]1C[C@H]2C[C@@H](C1=C)C2(C)C"}, {"compound_id": 3235456, "pref_name": "2,2'-(1,3-PHENYLENEDIISOPROPYLIDENE)BIS(4,6-XYLENOL)", "inchikey": "SHPDPVACXLGZNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H34O2/c1-17-12-19(3)25(29)23(14-17)27(5,6)21-10-9-11-22(16-21)28(7,8)24-15-18(2)13-20(4)26(24)30/h9-16,29-30H,1-8H3", "smiles": "Cc1cc(C)c(O)c(c1)C(C)(C)c1cc(ccc1)C(C)(C)c1cc(C)cc(C)c1O"}, {"compound_id": 3446790, "pref_name": "ETHYL N,N'-SULFINYL-BIS[2-(4-PHENOXYPHENOXY)ETHYL CARBARNATE]", "inchikey": "HCURRXLEKQOBKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H36N2O9S/c1-3-40-33(37)35(23-25-42-27-15-19-31(20-16-27)44-29-11-7-5-8-12-29)46(39)36(34(38)41-4-2)24-26-43-28-17-21-32(22-18-28)45-30-13-9-6-10-14-30/h5-22H,3-4,23-26H2,1-2H3", "smiles": "CCOC(=O)N(CCOc1ccc(Oc2ccccc2)cc1)S(=O)N(CCOc3ccc(Oc4ccccc4)cc3)C(=O)OCC"}, {"compound_id": 3247761, "pref_name": "2-TERT-BUTYL-6-(3-TERT-BUTYL-2-HYDROXY-5-METHYLBENZYL)-4-METHYLPHENYL PROP-2-ENOATE", "inchikey": "IORUEKDKNHHQAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34O3/c1-10-22(27)29-24-19(12-17(3)14-21(24)26(7,8)9)15-18-11-16(2)13-20(23(18)28)25(4,5)6/h10-14,28H,1,15H2,2-9H3", "smiles": "Cc1cc(c(OC(=O)C=C)c(Cc2c(O)c(cc(C)c2)C(C)(C)C)c1)C(C)(C)C"}, {"compound_id": 3201705, "pref_name": "1,2-ETHANEDIYLBIS[[(2-HYDROXYPROPYL)IMINO](1-METHYL-2,1-ETHANEDIYL)] DIOLEATE", "inchikey": "JLOVJSAKNJGLQY-SXAUZNKPSA-N", "inchi": "InChI=1S/C50H96N2O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(55)57-47(5)43-51(41-45(3)53)39-40-52(42-46(4)54)44-48(6)58-50(56)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,45-48,53-54H,7-20,25-44H2,1-6H3/b23-21-,24-22-", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OC(C)CN(CCN(CC(C)O)CC(C)OC(=O)CCCCCCCC=C/CCCCCCCC)CC(C)O"}, {"compound_id": 3212167, "pref_name": "2,4,4-TRIMETHYL-2-PENTANAMINE", "inchikey": "QIJIUJYANDSEKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)N"}, {"compound_id": 3438868, "pref_name": "3-(2-(6-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)PHENYL)-2-(4-HYDROXYPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "FUOUCJXQDVTKRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N3O2S/c1-14-6-11-18-19(12-14)25-22(24-18)17-4-2-3-5-20(17)26-21(28)13-29-23(26)15-7-9-16(27)10-8-15/h2-12,23,27H,13H2,1H3,(H,24,25)", "smiles": "Cc1ccc2nc([nH]c2c1)c3ccccc3N4C(SCC4=O)c5ccc(O)cc5"}, {"compound_id": 3241890, "pref_name": "RHODOMYCIN A", "inchikey": "NWPIUETWDSWOKV-BBHKOLKQSA-N", "inchi": "InChI=1S/C36H48N2O12/c1-8-36(46)14-21(49-22-12-18(37(4)5)29(40)15(2)47-22)25-28(35(36)50-23-13-19(38(6)7)30(41)16(3)48-23)34(45)26-27(33(25)44)32(43)24-17(31(26)42)10-9-11-20(24)39/h9-11,15-16,18-19,21-23,29-30,35,39-41,44-46H,8,12-14H2,1-7H3/t15-,16-,18-,19-,21-,22-,23?,29+,30+,35+,36+/m0/s1", "smiles": "CC[C@]1(C[C@@H](c2c(c(c3c(c2O)C(=O)c4c(cccc4O)C3=O)O)[C@H]1OC5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)N(C)C)O"}, {"compound_id": 3247305, "pref_name": "3-BROMOFURAN-2(5H)-ONE", "inchikey": "QSYHSDNIQZDYGF-UHFFFAOYSA-N", "inchi": "InChI=1/C4H3BrO2/c5-3-1-2-7-4(3)6/h1H,2H2", "smiles": "O=C1OCC=C1Br"}, {"compound_id": 3442179, "pref_name": "8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-2-ETHYL-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "XTUOWTIUGLYJTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O4/c1-5-21-16(22)15-11(10(2)20-21)7-6-8-12(15)25-17-18-13(23-3)9-14(19-17)24-4/h6-9H,5H2,1-4H3", "smiles": "CCN1N=C(C)c2cccc(Oc3nc(OC)cc(OC)n3)c2C1=O"}, {"compound_id": 2125681, "pref_name": "ACETYLCARNITINE", "inchikey": "RDHQFKQIGNGIED-MRVPVSSYSA-N", "inchi": "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1", "smiles": "CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C"}, {"compound_id": 3459032, "pref_name": "2'-CHLOROACETOPHENONE-THIOSEMICARBAZONE", "inchikey": "MLAOJHVRNWODGF-SDQBBNPISA-N", "inchi": "InChI=1S/C9H10ClN3S/c1-6(12-13-9(11)14)7-4-2-3-5-8(7)10/h2-5H,1H3,(H3,11,13,14)/b12-6-", "smiles": "C\\C(=N\\NC(=S)N)\\c1ccccc1Cl"}, {"compound_id": 3238245, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 14 EO", "inchikey": "QWTFRJKBEGFYFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H84O16/c1-3-4-5-6-7-8-9-10-11-12-14-45-16-18-47-20-22-49-24-26-51-28-30-53-32-34-55-36-38-57-40-41-58-39-37-56-35-33-54-31-29-52-27-25-50-23-21-48-19-17-46-15-13-42(43)44-2/h3-41H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3428852, "pref_name": "2-(4-((3-BUTYL-5-(4-METHOXYBENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "YDLBERHNGQEWCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N4O4S/c1-3-4-9-26-31-32-29(38-19-21-12-16-23(37-2)17-13-21)33(26)18-20-10-14-22(15-11-20)30-27(34)24-7-5-6-8-25(24)28(35)36/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,34)(H,35,36)", "smiles": "CCCCc1nnc(SCc2ccc(OC)cc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 2324778, "pref_name": "MOBOCERTINIB", "inchikey": "AZSRSNUQCUDCGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)", "smiles": "C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C"}, {"compound_id": 3241955, "pref_name": "[DHA7]MC-HILR", "inchikey": "SHJJNWJJWOOLFA-WKOHKIDGSA-N", "inchi": "InChI=1S/C49H74N10O12/c1-10-26(2)24-37-46(66)59-40(48(69)70)30(6)42(62)56-35(17-14-22-52-49(50)51)45(65)55-34(19-18-27(3)23-28(4)38(71-9)25-33-15-12-11-13-16-33)29(5)41(61)57-36(47(67)68)20-21-39(60)53-31(7)43(63)54-32(8)44(64)58-37/h11-13,15-16,18-19,23,26,28-30,32,34-38,40H,7,10,14,17,20-22,24-25H2,1-6,8-9H3,(H,53,60)(H,54,63)(H,55,65)(H,56,62)(H,57,61)(H,58,64)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-23+/t26-,28-,29-,30-,32+,34-,35-,36+,37-,38-,40+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](C[C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3193057, "pref_name": "ETHYL 2,5-DICHLOROBENZOATE", "inchikey": "JSZYWIKNIZKJAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2O2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1c(Cl)ccc(Cl)c1"}, {"compound_id": 3450116, "pref_name": "1-BENZYL-4-(2-METHYL-3-PROPOXYPROPOXY)BENZENE", "inchikey": "FSHNCYBERIHFJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O2/c1-3-13-21-15-17(2)16-22-20-11-9-19(10-12-20)14-18-7-5-4-6-8-18/h4-12,17H,3,13-16H2,1-2H3", "smiles": "CCCOCC(C)COc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3258359, "pref_name": "1,1'-(ETHYLIMINO)DIPROPAN-2-OL", "inchikey": "QFPSWHHWTPBRCL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19NO2/c1-4-9(5-7(2)10)6-8(3)11/h7-8,10-11H,4-6H2,1-3H3", "smiles": "OC(C)CN(CC)CC(O)C"}, {"compound_id": 3445643, "pref_name": "8-HYDROXY-5-PHENYL-1,5-DIHYDRO-2H-CHROMENO[2,3-D]PYRIMIDINE-2,4(3H)-DITHIONE", "inchikey": "GCINPRREPDZSGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O2S2/c20-10-6-7-11-12(8-10)21-15-14(16(22)19-17(23)18-15)13(11)9-4-2-1-3-5-9/h1-8,13,20H,(H2,18,19,22,23)", "smiles": "Oc1ccc2C(C3=C(NC(=S)NC3=S)Oc2c1)c4ccccc4"}, {"compound_id": 3250404, "pref_name": "PENTADECANO-1,14-LACTONE", "inchikey": "LVECZGHBXXYWBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O2/c1-14-12-10-8-6-4-2-3-5-7-9-11-13-15(16)17-14/h14H,2-13H2,1H3", "smiles": "CC1CCCCCCCCCCCCC(=O)O1"}, {"compound_id": 3440996, "pref_name": "(5Z)-3(4-BROMOBENZYL)-5-(BENZYLIDENE)-5H-FURAN-2-ONE", "inchikey": "MLTWCLJCAKBPDU-GZTJUZNOSA-N", "inchi": "InChI=1S/C18H13BrO2/c19-16-8-6-14(7-9-16)10-15-12-17(21-18(15)20)11-13-4-2-1-3-5-13/h1-9,11-12H,10H2/b17-11+", "smiles": "Brc1ccc(CC2=C\\C(=C/c3ccccc3)\\OC2=O)cc1"}, {"compound_id": 3205187, "pref_name": "4-(ETHYLSULPHONYL)-2-NITROPHENOL", "inchikey": "SGMLLKMQYTWRJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO5S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5,10H,2H2,1H3", "smiles": "CCS(=O)(=O)c1ccc(O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3449929, "pref_name": "4-(ISOPROPYLCARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL CHLOROMETHANESULFONATE", "inchikey": "WRPBFEQGVILTIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14ClN3O4S/c1-6(2)11-8(14)7-4-13(3)12-9(7)17-18(15,16)5-10/h4,6H,5H2,1-3H3,(H,11,14)", "smiles": "CC(C)NC(=O)c1cn(C)nc1OS(=O)(=O)CCl"}, {"compound_id": 3248935, "pref_name": "AMIDOSULFURON", "inchikey": "CTTHWASMBLQOFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)", "smiles": "O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)N(C)S(=O)(=O)C"}, {"compound_id": 3213146, "pref_name": "1-(CHLOROPHENYLMETHYL)-4-(ETHYLSULPHONYL)BENZENE", "inchikey": "ZEKZLEKFQFHUFW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15ClO2S/c1-2-19(17,18)14-10-8-13(9-11-14)15(16)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3", "smiles": "O=S(=O)(C1=CC=C(C=C1)C(Cl)C=2C=CC=CC2)CC"}, {"compound_id": 3236316, "pref_name": "N-(2-HYDROXYPROPYL)OCTANAMIDE", "inchikey": "HYALHALGUKZZPY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H23NO2/c1-3-4-5-6-7-8-11(14)12-9-10(2)13/h10,13H,3-9H2,1-2H3,(H,12,14)", "smiles": "O=C(NCC(O)C)CCCCCCC"}, {"compound_id": 3232736, "pref_name": "2-(2,4-DICHLOROPHENYL)-2-OXOACETAMIDE", "inchikey": "KZURMKZAGBRHQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Cl2NO2/c9-4-1-2-5(6(10)3-4)7(12)8(11)13/h1-3H,(H2,11,13)", "smiles": "NC(=O)C(=O)c1c(Cl)cc(Cl)cc1"}, {"compound_id": 3206587, "pref_name": "DIHYDROSOMATOSTATIN", "inchikey": "XWJDVNOOYSANGI-ATOGVRKGSA-N", "inchi": "InChI=1S/C76H106N18O19S2/c1-41(79)64(100)82-37-61(99)83-58(39-114)73(109)85-50(27-15-17-29-77)65(101)89-56(35-60(80)98)70(106)87-52(31-44-19-7-4-8-20-44)67(103)86-53(32-45-21-9-5-10-22-45)68(104)88-55(34-47-36-81-49-26-14-13-25-48(47)49)69(105)84-51(28-16-18-30-78)66(102)93-62(42(2)96)74(110)90-54(33-46-23-11-6-12-24-46)71(107)94-63(43(3)97)75(111)91-57(38-95)72(108)92-59(40-115)76(112)113/h4-14,19-26,36,41-43,50-59,62-63,81,95-97,114-115H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1", "smiles": "C[C@H](N)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(O)=O"}, {"compound_id": 3255120, "pref_name": "3,3'-(4-METHYLBENZENE-1,3-DIYL)BIS(1,1-DIMETHYLUREA)", "inchikey": "KDQTUCKOAOGTLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N4O2/c1-9-6-7-10(14-12(18)16(2)3)8-11(9)15-13(19)17(4)5/h6-8H,1-5H3,(H,14,18)(H,15,19)", "smiles": "CN(C)C(=O)Nc1ccc(C)c(NC(=O)N(C)C)c1"}, {"compound_id": 3225381, "pref_name": "BENZYL P-AMINOBENZOATE", "inchikey": "DAOPOOMCXJPWPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10,15H2", "smiles": "Nc1ccc(cc1)C(=O)OCc1ccccc1"}, {"compound_id": 3443964, "pref_name": "N-(5-(METHYLSULFONYL)-1,3,4-THIADIAZOL-2-YL)-2-PHENYLQUINOLINE-4-CARBOXAMIDE", "inchikey": "DOXSZBZIYUBWIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4O3S2/c1-28(25,26)19-23-22-18(27-19)21-17(24)14-11-16(12-7-3-2-4-8-12)20-15-10-6-5-9-13(14)15/h2-11H,1H3,(H,21,22,24)", "smiles": "CS(=O)(=O)c1nnc(NC(=O)c2cc(nc3ccccc23)c4ccccc4)s1"}, {"compound_id": 3451023, "pref_name": "DAPHNODORIN C", "inchikey": "ISQNBCHHDNWNEQ-TVNVSJRUSA-N", "inchi": "InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)37-22)30(29(38-24)15-3-7-17(32)8-4-15)28(36)25-21(35)11-18(33)12-23(25)39-30/h1-8,11-13,22,29,31-35H,9-10H2/t22-,29-,30+/m0/s1", "smiles": "Oc1ccc(cc1)[C@@H]2CCc3c(O)cc4O[C@@H](c5ccc(O)cc5)[C@@]6(Oc7cc(O)cc(O)c7C6=O)c4c3O2"}, {"compound_id": 3453650, "pref_name": "S-SEC-BUTYL O-ETHYL 5-CYANO-2-OXOOXAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "OQOXMUCECNOGMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N2O4PS/c1-4-8(3)18-17(14,15-5-2)12-7-9(6-11)16-10(12)13/h8-9H,4-5,7H2,1-3H3", "smiles": "CCOP(=O)(SC(C)CC)N1CC(OC1=O)C#N"}, {"compound_id": 3245292, "pref_name": "TRIBUTYL(OLEOYLOXY)STANNANE", "inchikey": "VAFVPAKNJFBOFX-HKIWRJGFSA-M", "inchi": "InChI=1/C18H34O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3-4-2;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC30H60O2Sn/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30(31)32-33(27-10-6-2,28-11-7-3)29-12-8-4/h18-19H,5-17,20-29H2,1-4H3", "smiles": "O=C(O[Sn](CCCC)(CCCC)CCCC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3195251, "pref_name": "P-BROMOPROPIOPHENONE", "inchikey": "UOMOSYFPKGQIKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3", "smiles": "CCC(=O)c1ccc(Br)cc1"}, {"compound_id": 3432441, "pref_name": "2-(3,4,5-TRIMETHOXYPHENYL)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE ", "inchikey": "IJCJOPTZJRPDFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO5/c1-25-16-10-13(11-17(26-2)19(16)27-3)22-20(23)14-8-4-6-12-7-5-9-15(18(12)14)21(22)24/h4-11H,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)N2C(=O)c3cccc4cccc(C2=O)c34"}, {"compound_id": 3199464, "pref_name": "METHYLXANTHOGENIC ACID ZINC SALT", "inchikey": "KGOSNXIBMGHQBR-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4OS2.Zn/c2*1-3-2(4)5;/h2*1H3,(H,4,5);/q;;+2/p-2", "smiles": "COC(=S)[S-].COC(=S)[S-].[Zn+2]"}, {"compound_id": 3208621, "pref_name": "2-METHOXYETHYLMERCURY CHLORIDE", "inchikey": "VJTAZCKMHINUKO-UHFFFAOYSA-M", "inchi": "InChI=1/C3H7O.ClH.Hg/c1-3-4-2;;/h1,3H2,2H3;1H;/q;;+1/p-1/rC3H7HgO.ClH/c1-5-3-2-4;/h2-3H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].COCC[Hg+]"}, {"compound_id": 3431044, "pref_name": "1-ACETYL-5-CHLORO-3-(3,5-DIMETHYLBENZYL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE ", "inchikey": "PEHXRYLTWWSVNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClN2O2/c1-11-6-12(2)8-14(7-11)10-20-17-9-15(19)4-5-16(17)21(13(3)22)18(20)23/h4-9H,10H2,1-3H3", "smiles": "CC(=O)N1C(=O)N(Cc2cc(C)cc(C)c2)c3cc(Cl)ccc13"}, {"compound_id": 3434691, "pref_name": "2-ETHOXYETHYL 2-CYANO-4-METHYL-3-(QUINOLIN-3-YLMETHYLAMINO)PENT-2-ENOATE", "inchikey": "ABHJCRDRIZVDAN-ZZEZOPTASA-N", "inchi": "InChI=1S/C21H25N3O3/c1-4-26-9-10-27-21(25)18(12-22)20(15(2)3)24-14-16-11-17-7-5-6-8-19(17)23-13-16/h5-8,11,13,15,24H,4,9-10,14H2,1-3H3/b20-18-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1cnc2ccccc2c1)\\C(C)C)\\C#N"}, {"compound_id": 3226029, "pref_name": "TRISODIUM 8-[(7-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-5-[[4-(PHENYLAZO)-7-SULPHONATONAPHTHYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "ZFTFEZINIDLJDJ-UHFFFAOYSA-K", "inchi": "InChI=1/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-33-15-13-31(26-11-9-24(19-29(26)33)55(48,49)50)40-41-32-14-12-30(39-38-22-4-2-1-3-5-22)25-10-8-23(18-28(25)32)54(45,46)47;;;/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC=3C=CC=CC3)=CC=C(N=NC4=CC=C(N=NC5=C(O)C6=CC(N)=CC=C6C=C5S(=O)(=O)[O-])C=7C=C(C=CC47)S(=O)(=O)[O-])C2C1"}, {"compound_id": 3443903, "pref_name": "(S)-2-((S)-1-((S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANOYL)PYRROLIDINE-2-CARBOXAMIDO)PROPANOIC ACID", "inchikey": "CDBXVDXSLPLFMD-BPNCWPANSA-N", "inchi": "InChI=1S/C17H23N3O5/c1-10(17(24)25)19-15(22)14-3-2-8-20(14)16(23)13(18)9-11-4-6-12(21)7-5-11/h4-7,10,13-14,21H,2-3,8-9,18H2,1H3,(H,19,22)(H,24,25)/t10-,13-,14-/m0/s1", "smiles": "C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)O"}, {"compound_id": 3247398, "pref_name": "DIHYDROCODEINE,\u00c2\u00a06-GLUCURONIDE", "inchikey": "WBVBRJPPWYRNPU-HSCJLHHPSA-N", "inchi": "InChI=1S/C24H31NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3,5,11-12,14,16-18,20-21,23,26-28H,4,6-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1", "smiles": "COc1ccc2C[C@@H]3[C@@H]4CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@@H]5Oc1c2[C@]45CCN3C"}, {"compound_id": 3432376, "pref_name": "CORALLOPYRONIN A", "inchikey": "FPBHSTHTCPCNBS-RAQHVQIZSA-N", "inchi": "InChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32-33H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12+,23-16+/t22-,24?/m1/s1", "smiles": "COC(=O)N\\C=C\\CC[C@@H](C)C1=CC(=C(C(=O)\\C(=C\\C=C(/C)\\CCC(O)\\C(=C\\C\\C=C\\C)\\C)\\C)C(=O)O1)O"}, {"compound_id": 3199700, "pref_name": "ETHOXYPROPANOL BUTYL ETHER", "inchikey": "BJVNUVBIMGZEPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O2/c1-3-5-7-11-9-6-8-10-4-2/h3-9H2,1-2H3", "smiles": "CCCCOCCCOCC"}, {"compound_id": 3213907, "pref_name": "N-(4-AMINO-M-TOLYL)-N-ETHYLBENZAMIDE", "inchikey": "SLYCISKABFIZAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O/c1-3-18(14-9-10-15(17)12(2)11-14)16(19)13-7-5-4-6-8-13/h4-11H,3,17H2,1-2H3", "smiles": "CCN(C(=O)c1ccccc1)c1ccc(N)c(C)c1"}, {"compound_id": 3214847, "pref_name": "BENZENESULFONIC ACID, 5-AMINO-2,4-DIMETHYL-", "inchikey": "NTPCHAXHWPDMEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO3S/c1-5-3-6(2)8(4-7(5)9)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)", "smiles": "Cc1cc(C)c(N)cc1S(=O)(=O)O"}, {"compound_id": 3195051, "pref_name": "PHENETHYL VALERATE", "inchikey": "FADTVTDPFSZYLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O4/c1-3-5-12-17(19)21-14-16(15-10-8-7-9-11-15)22-18(20)13-6-4-2/h7-11,16H,3-6,12-14H2,1-2H3", "smiles": "CCCCC(=O)OCC(OC(=O)CCCC)c1ccccc1"}, {"compound_id": 3236379, "pref_name": "DODECYLETHYL[3-[(2-ETHYLHEXYL)OXY]-3-OXOPROPYL]SULPHONIUM TETRAFLUOROBORATE(1-)", "inchikey": "HZFNCBQFFNDARH-UHFFFAOYSA-N", "inchi": "InChI=1/C25H51O2S.BF4/c1-5-9-11-12-13-14-15-16-17-18-21-28(8-4)22-20-25(26)27-23-24(7-3)19-10-6-2;2-1(3,4)5/h24H,5-23H2,1-4H3;/q+1;-1", "smiles": "O=C(OCC(CC)CCCC)CC[S+](CC)CCCCCCCCCCCC.F[B-](F)(F)F"}, {"compound_id": 3238912, "pref_name": "TATP", "inchikey": "ZTLXICJMNFREPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O6/c1-7(2)10-12-8(3,4)14-15-9(5,6)13-11-7/h1-6H3", "smiles": "CC1(C)OOC(C)(C)OOC(C)(C)OO1"}, {"compound_id": 3429852, "pref_name": "(3,4-DICHLOROPHENYL)(4-PHENYLPIPERAZIN-1-YL)METHANONE", "inchikey": "SUDWSSFSLCVDAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O/c18-15-7-6-13(12-16(15)19)17(22)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2", "smiles": "Clc1ccc(cc1Cl)C(=O)N2CCN(CC2)c3ccccc3"}, {"compound_id": 3243647, "pref_name": "2-[(2-ETHYL-6-METHYLPHENYL) (ISOPROPOXYMETHYL)AMINO]-2-OXOETHANE SULFONIC ACID", "inchikey": "LMSUSYPJQRKCOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO5S/c1-5-13-8-6-7-12(4)15(13)16(10-21-11(2)3)14(17)9-22(18,19)20/h6-8,11H,5,9-10H2,1-4H3,(H,18,19,20)", "smiles": "O=S(=O)(O)CC(=O)N(COC(C)C)c1c(C)cccc1CC"}, {"compound_id": 3448005, "pref_name": "2,2-DICHLORO-N-(2,4-DIFLUOROPHENETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE ", "inchikey": "ZYVQQTXXYQSUNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17Cl2F2NO/c1-3-14(9(2)15(14,16)17)13(21)20-7-6-10-4-5-11(18)8-12(10)19/h4-5,8-9H,3,6-7H2,1-2H3,(H,20,21)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2ccc(F)cc2F"}, {"compound_id": 3196623, "pref_name": "FLUORESCEIN-5-ISOTHIOCYANATE", "inchikey": "MHMNJMPURVTYEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H", "smiles": "Oc1cc2c(cc1)C1(OC(=O)c3c1ccc(c3)N=C=S)c1c(O2)cc(O)cc1"}, {"compound_id": 3242531, "pref_name": "DI-M-TOLYL ETHER", "inchikey": "FDLFMPKQBNPIER-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O/c1-11-5-3-7-13(9-11)15-14-8-4-6-12(2)10-14/h3-10H,1-2H3", "smiles": "Cc1cc(Oc2cc(C)ccc2)ccc1"}, {"compound_id": 3212070, "pref_name": "N,N'-(IMINODIETHANE-2,1-DIYL)BISHEXADECAN-1-AMIDE", "inchikey": "XRZBZKOCTDSGGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H73N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)38-33-31-37-32-34-39-36(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-34H2,1-2H3,(H,38,40)(H,39,41)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3428785, "pref_name": "1,1,1-TRIFLUORO-3-HEXYLSULFANYL-PROPAN-2-ONE ", "inchikey": "JKYLDTTWQQEIHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15F3OS/c1-2-3-4-5-6-14-7-8(13)9(10,11)12/h2-7H2,1H3", "smiles": "CCCCCCSCC(=O)C(F)(F)F"}, {"compound_id": 3239628, "pref_name": "IPSALAZIDE", "inchikey": "DMOXTBBRYKLEAZ-VHEBQXMUSA-N", "inchi": "InChI=1S/C16H13N3O6/c20-13-6-5-11(7-12(13)16(24)25)19-18-10-3-1-9(2-4-10)15(23)17-8-14(21)22/h1-7,11H,8H2,(H,17,23)(H,21,22)(H,24,25)/b19-18+", "smiles": "OC(=O)CNC(=O)c1ccc(NN=C2C=CC(=O)C(=C2)C(O)=O)cc1"}, {"compound_id": 3247270, "pref_name": "HELIOTRIDINE", "inchikey": "HJSJELVDQOXCHO-JGVFFNPUSA-N", "inchi": "InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8+/m0/s1", "smiles": "C1CN2CC=C([C@@H]2[C@H]1O)CO"}, {"compound_id": 3442637, "pref_name": "6-(2-CHLOROACETAMIDO)-7-CYANO-N-PHENYL-2,3-DIHYDRO-1H-PYRROLIZINE-5-CARBOXAMIDE", "inchikey": "OTNUNOLPQSXQFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN4O2/c18-9-14(23)21-15-12(10-19)13-7-4-8-22(13)16(15)17(24)20-11-5-2-1-3-6-11/h1-3,5-6H,4,7-9H2,(H,20,24)(H,21,23)", "smiles": "ClCC(=O)Nc1c(C#N)c2CCCn2c1C(=O)Nc3ccccc3"}, {"compound_id": 3233901, "pref_name": "2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHYL ACRYLATE", "inchikey": "VETIYACESIPJSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O5/c1-2-9(11)14-8-7-13-6-5-12-4-3-10/h2,10H,1,3-8H2", "smiles": "OCCOCCOCCOC(=O)C=C"}, {"compound_id": 3196064, "pref_name": "3-(2-CARBOXYETHYL)-2-[2-[(3-ETHYL-5-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]-5-METHYLBENZOTHIAZOLIUM IODIDE", "inchikey": "YPOWWYMDBQEBAD-UHFFFAOYSA-N", "inchi": "InChI=1/C26H28N2O2S2.HI/c1-5-19(15-24-27(6-2)20-13-17(3)7-9-22(20)31-24)16-25-28(12-11-26(29)30)21-14-18(4)8-10-23(21)32-25;/h7-10,13-16H,5-6,11-12H2,1-4H3;1H", "smiles": "[I-].O=C(O)CC[N+]1=C(SC=2C=CC(=CC21)C)C=C(C=C3SC4=CC=C(C=C4N3CC)C)CC"}, {"compound_id": 2318925, "pref_name": "DIMEPHEPTANOL", "inchikey": "QIRAYNIFEOXSPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3", "smiles": "CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1"}, {"compound_id": 3228596, "pref_name": "TETRAHYDRO-2,5-DIMETHYL-2H-PYRANMETHANOL", "inchikey": "BJQJGDGEKXRYBA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-7-3-4-8(2,6-9)10-5-7/h7,9H,3-6H2,1-2H3", "smiles": "OCC1(OCC(C)CC1)C"}, {"compound_id": 3459115, "pref_name": "1-(2,4-DIHYDROXYPHENYL)-3-(2,4-DIMETHYLPHENYL)PROP-2-EN-1-ONE", "inchikey": "GAJPXCGUDBOROB-VMPITWQZSA-N", "inchi": "InChI=1S/C17H16O3/c1-11-3-4-13(12(2)9-11)5-8-16(19)15-7-6-14(18)10-17(15)20/h3-10,18,20H,1-2H3/b8-5+", "smiles": "Cc1ccc(\\C=C\\C(=O)c2ccc(O)cc2O)c(C)c1"}, {"compound_id": 3247340, "pref_name": "N-BUTYL-1-PHENYLETHYLAMINE", "inchikey": "SHHMVRIBSOJMCK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19N/c1-3-4-10-13-11(2)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3", "smiles": "C=1C=CC(=CC1)C(NCCCC)C"}, {"compound_id": 3199909, "pref_name": "NONACOSAN-15-ONE", "inchikey": "FVKQALGTGOKSSK-UHFFFAOYSA-N", "inchi": "InChI=1/C29H58O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(30)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3", "smiles": "O=C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC"}, {"compound_id": 3458940, "pref_name": "RAC-2-(E)-(4-METHYL)BENZYLIDENE-6-(N-METHY-N-(P-TOLYL))AMINOMETHYL-1-(4-METHOXY)PHENYLCYCLOHEXANONOL", "inchikey": "WGLPSIJEBCVQEK-LHLOQNFPSA-N", "inchi": "InChI=1S/C30H35NO2/c1-22-8-12-24(13-9-22)20-26-6-5-7-27(21-31(3)28-16-10-23(2)11-17-28)30(26,32)25-14-18-29(33-4)19-15-25/h8-20,27,32H,5-7,21H2,1-4H3/b26-20+", "smiles": "COc1ccc(cc1)C2(O)C(CN(C)c3ccc(C)cc3)CCC/C/2=C\\c4ccc(C)cc4"}, {"compound_id": 3225863, "pref_name": "CLOFENOXYDE", "inchikey": "JVVSVPLSTGMSJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2O3/c17-9-15(19)11-1-5-13(6-2-11)21-14-7-3-12(4-8-14)16(20)10-18/h1-8H,9-10H2", "smiles": "ClCC(=O)c1ccc(Oc2ccc(cc2)C(=O)CCl)cc1"}, {"compound_id": 3246089, "pref_name": "M-(5-(METHYLTHIO)-1H-TETRAZOL-1-YL)PHENOL", "inchikey": "CACHDMAEKVFSIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4OS/c1-14-8-9-10-11-12(8)6-3-2-4-7(13)5-6/h2-5,13H,1H3", "smiles": "CSc1nnnn1c1cccc(O)c1"}, {"compound_id": 3437674, "pref_name": "1-[2-(4-ETHOXYCARBONYLPIPERAZINE-1-YL)ACETYL]-3-METHYL-2,6-BIS(P-FLUOROPHENYL)PIPERIDIN-4-ONE", "inchikey": "NZDZZCVKNLJPDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31F2N3O4/c1-3-36-27(35)31-14-12-30(13-15-31)17-25(34)32-23(19-4-8-21(28)9-5-19)16-24(33)18(2)26(32)20-6-10-22(29)11-7-20/h4-11,18,23,26H,3,12-17H2,1-2H3", "smiles": "CCOC(=O)N1CCN(CC(=O)N2C(CC(=O)C(C)C2c3ccc(F)cc3)c4ccc(F)cc4)CC1"}, {"compound_id": 3236218, "pref_name": "SODIUM PALMITATE", "inchikey": "GGXKEBACDBNFAF-UHFFFAOYSA-M", "inchi": "InChI=1/C16H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-15H2,1H3,(H,17,18);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3444968, "pref_name": "(R)(-)-4-(2-(4-((4-CHLOROPHENYL)(PHENYL)METHYL)PIPERAZIN-1-YL)ETHYLAMINO)-N-(6-CHLOROPYRIDAZIN-3-YL)BENZENESULFONAMIDE", "inchikey": "DIQIVAYYTZYLJN-GDLZYMKVSA-N", "inchi": "InChI=1S/C29H30Cl2N6O2S/c30-24-8-6-23(7-9-24)29(22-4-2-1-3-5-22)36-19-16-35(17-20-36)18-21-37(28-15-14-27(31)33-34-28)40(38,39)26-12-10-25(32)11-13-26/h1-15,29H,16-21,32H2/t29-/m1/s1", "smiles": "Nc1ccc(cc1)S(=O)(=O)N(CCN2CCN(CC2)[C@H](c3ccccc3)c4ccc(Cl)cc4)c5ccc(Cl)nn5"}, {"compound_id": 3248074, "pref_name": "N-METHYL-N-[3-PHENYL-3-(PYRIDIN-2-YL)PROPYL]FORMAMIDE", "inchikey": "SXXHPCVDFDABHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O/c1-18(13-19)12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-17-16/h2-9,11,13,15H,10,12H2,1H3", "smiles": "CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C=O"}, {"compound_id": 2127538, "pref_name": "NICOTINAMIDE RIBOSIDE", "inchikey": "JLEBZPBDRKPWTD-TURQNECASA-O", "inchi": "InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1", "smiles": "NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1"}, {"compound_id": 3211965, "pref_name": "METHYL 2-HYDROXY-2-(1-OXO-2-PROPENYLAMINO)ACETATE", "inchikey": "YJOJMHVTEACTIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO4/c1-3-4(8)7-5(9)6(10)11-2/h3,5,9H,1H2,2H3,(H,7,8)", "smiles": "COC(=O)C(O)NC(=O)C=C"}, {"compound_id": 2320000, "pref_name": "BEPOTASTINE BESYLATE", "inchikey": "UDGHXQPQKQPSBB-BOXHHOBZSA-N", "inchi": "InChI=1S/C21H25ClN2O3.C6H6O3S/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)/t21-;/m0./s1", "smiles": "O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=S(=O)(O)c1ccccc1"}, {"compound_id": 3261830, "pref_name": "1,1,4-TRICHLOROBUTANE", "inchikey": "RDCXWDUHESIPFX-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7Cl3/c5-3-1-2-4(6)7/h4H,1-3H2", "smiles": "ClCCCC(Cl)Cl"}, {"compound_id": 3248185, "pref_name": "2,2'-DINITROBIPHENYL", "inchikey": "QAFJHDNFUMKVIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H", "smiles": "[O-][N+](=O)c1c(cccc1)c1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3447285, "pref_name": "N-(4-CHLOROPHENYL)-N-ETHYL-4-(ETHYLTHIO)-5-METHYL-3-OXOISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "FBDXYSIFIGXATM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN2O3S/c1-4-17(12-8-6-11(16)7-9-12)15(20)18-14(19)13(22-5-2)10(3)21-18/h6-9H,4-5H2,1-3H3", "smiles": "CCSC1=C(C)ON(C(=O)N(CC)c2ccc(Cl)cc2)C1=O"}, {"compound_id": 3261260, "pref_name": "2-BROMO-1,1-DIFLUOROETHYLENE", "inchikey": "QZGNGBWAMYFUST-UHFFFAOYSA-N", "inchi": "InChI=1/C2HBrF2/c3-1-2(4)5/h1H", "smiles": "FC(F)=CBr"}, {"compound_id": 3219013, "pref_name": "2,5-DIFLUOROBENZYL ALCOHOL", "inchikey": "KIKCAPPVFQLOIU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F2O/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4H2", "smiles": "FC1=CC=C(F)C(=C1)CO"}, {"compound_id": 3258412, "pref_name": "1-DIBUTYLAMINOPROPAN-2-OL", "inchikey": "ICMJHPBQTVWCNT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H25NO/c1-4-6-8-12(9-7-5-2)10-11(3)13/h11,13H,4-10H2,1-3H3", "smiles": "OC(C)CN(CCCC)CCCC"}, {"compound_id": 3238065, "pref_name": "BENZADOX", "inchikey": "WDRGQGLIUAMOOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c11-8(12)6-14-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)", "smiles": "OC(=O)CONC(=O)c1ccccc1"}, {"compound_id": 3202849, "pref_name": "2-ANTHRACENESULFONIC ACID, 1-AMINO-9,10-DIHYDRO-4-[[3-[(2-HYDROXYETHYL)SULFONYL]PHENYL]AMINO]-9,10-DIOXO-", "inchikey": "BTPLLUBOBWCWLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O8S2/c23-20-17(34(30,31)32)11-16(24-12-4-3-5-13(10-12)33(28,29)9-8-25)18-19(20)22(27)15-7-2-1-6-14(15)21(18)26/h1-7,10-11,24-25H,8-9,23H2,(H,30,31,32)", "smiles": "Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cc(ccc2)S(=O)(=O)CCO)cc1S(=O)(=O)O"}, {"compound_id": 3209987, "pref_name": "ACETIC ACID, MERCAPTO-, 2-ETHYL-2-[[(MERCAPTOACETYL)OXY]METHYL]-1,3-PROPANEDIYL ESTER", "inchikey": "KAJBSGLXSREIHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O6S3/c1-2-12(6-16-9(13)3-19,7-17-10(14)4-20)8-18-11(15)5-21/h19-21H,2-8H2,1H3", "smiles": "CCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS"}, {"compound_id": 3244897, "pref_name": "1,2,3,3A,4,5,6,8A-OCTAHYDRO-2-ISOPROPYLIDENE-4,8-DIMETHYLAZULEN-6-YL ACETATE", "inchikey": "UAVFEMBKDRODDE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3", "smiles": "O=C(OC1C=C(C)C2CC(=C(C)C)CC2C(C)C1)C"}, {"compound_id": 3439588, "pref_name": "4-HYDROXY-3-(3-(3-NITROPHENYL)ACRYLOYL)-2H-CHROMEN-2-ONE", "inchikey": "YIYLLFYNEDUCFE-CMDGGOBGSA-N", "inchi": "InChI=1S/C18H11NO6/c20-14(9-8-11-4-3-5-12(10-11)19(23)24)16-17(21)13-6-1-2-7-15(13)25-18(16)22/h1-10,21H/b9-8+", "smiles": "OC1=C(C(=O)\\C=C\\c2cccc(c2)[N+](=O)[O-])C(=O)Oc3ccccc13"}, {"compound_id": 3216184, "pref_name": "1-(BENZYLAMINO)PROPAN-2-OL", "inchikey": "IVPPRWDCTCLFSP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO/c1-9(12)7-11-8-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3", "smiles": "OC(C)CNCC=1C=CC=CC1"}, {"compound_id": 3254388, "pref_name": "1-S-[5-(METHYLSULFANYL)-N-(SULFOOXY)PENTANIMIDOYL]-1-THIOHEXOPYRANOSE", "inchikey": "GKUMMDFLKGFCKH-URYVQPGZSA-N", "inchi": "InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1", "smiles": "CSCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3428694, "pref_name": "2-(2-DIMETHYLAMINO-ETHYL)-10-IODO-DIBENZO[DE,H]ISOQUINOLINE-1,3-DIONE", "inchikey": "MLEXXHFNLOUINT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17IN2O2/c1-22(2)8-9-23-19(24)15-5-3-4-13-10-12-6-7-14(21)11-16(12)18(17(13)15)20(23)25/h3-7,10-11H,8-9H2,1-2H3", "smiles": "CN(C)CCN1C(=O)c2cccc3cc4ccc(I)cc4c(C1=O)c23"}, {"compound_id": 3243413, "pref_name": "4-METHYLPHENYL 4-METHOXYBENZOATE", "inchikey": "KVQXEDZGNQGJBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-11-3-7-14(8-4-11)18-15(16)12-5-9-13(17-2)10-6-12/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)C(=O)Oc1ccc(C)cc1"}, {"compound_id": 3245763, "pref_name": "3-(1-METHYLETHYL)-5-[[[(4-METHYLPHENYL)SULPHONYL]OXY]METHYL]OXAZOLIDIN-2-ONE", "inchikey": "VSBCXARDKFKTHY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19NO5S/c1-10(2)15-8-12(20-14(15)16)9-19-21(17,18)13-6-4-11(3)5-7-13/h4-7,10,12H,8-9H2,1-3H3", "smiles": "O=C1OC(COS(=O)(=O)C2=CC=C(C=C2)C)CN1C(C)C"}, {"compound_id": 3432655, "pref_name": "PROPYL CINNAMATE", "inchikey": "OLLPXZHNCXACMM-CMDGGOBGSA-N", "inchi": "InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+", "smiles": "CCCOC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3431310, "pref_name": "CYTISINE", "inchikey": "ANJTVLIZGCUXLD-DTWKUNHWSA-N", "inchi": "InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1", "smiles": "O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12"}, {"compound_id": 3454133, "pref_name": "METHYL 2-(2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)THIOPHEN-3-YL)ACETATE", "inchikey": "DUCBPACZXRFNGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O7S2/c1-23-9-7-10(24-2)16-13(15-9)17-14(20)18-27(21,22)12-8(4-5-26-12)6-11(19)25-3/h4-5,7H,6H2,1-3H3,(H2,15,16,17,18,20)", "smiles": "COC(=O)Cc1ccsc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3225627, "pref_name": "ASPERILIN", "inchikey": "GAUPAOVCTWBVKC-WPLOAARJSA-N", "inchi": "InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13-,15-/m1/s1", "smiles": "C[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)CC[C@H]2O"}, {"compound_id": 3447607, "pref_name": "4-HEXYL-4-HYDROXY-5,5-DIMETHYL-4,5-DIHYDROFURAN-2(3H)-ONE", "inchikey": "DGOBQEJZAWDNSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O3/c1-4-5-6-7-8-12(14)9-10(13)15-11(12,2)3/h14H,4-9H2,1-3H3", "smiles": "CCCCCCC1(O)CC(=O)OC1(C)C"}, {"compound_id": 3233675, "pref_name": "C.I. REACTIVE RED 43", "inchikey": "GPKGMSRUGHGYOA-GTHSLJRASA-K", "inchi": "InChI=1S/C26H20ClN7O11S3/c1-45-16-6-8-19(20(12-16)47(39,40)41)33-34-22-21(48(42,43)44)10-13-9-15(5-7-18(13)23(22)35)29-26-31-24(27)30-25(32-26)28-14-3-2-4-17(11-14)46(36,37)38/h2-12,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32)/b34-33+", "smiles": "[Na+].[Na+].[Na+].COc1cc(c(cc1)N=Nc1c(O)c2ccc(Nc3nc(Nc4cc(ccc4)S(=O)(=O)O)nc(Cl)n3)cc2cc1S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3236241, "pref_name": "2,3,4,7-TETRACHLORODIBENZOFURAN", "inchikey": "BROFYOSLFHTGCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-2-6-7-4-8(14)10(15)11(16)12(7)17-9(6)3-5/h1-4H", "smiles": "ClC1=CC=C2C(OC3=C(Cl)C(Cl)=C(Cl)C=C23)=C1;Clc1ccc2c(oc3c(Cl)c(Cl)c(Cl)cc23)c1"}, {"compound_id": 3198879, "pref_name": "CHLORPHENIRAMINE TANNATE", "inchikey": "KOOFUFFGNZKXFG-HBNMXAOGSA-N", "inchi": "InChI=1S/C76H52O46.C16H19ClN2/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h1-20,52,63-65,76-101H,21H2;3-9,11,15H,10,12H2,1-2H3/t52-,63-,64+,65-,76+;/m1./s1", "smiles": "CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1.OC1=CC(=CC(O)=C1O)C(=O)OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1"}, {"compound_id": 2319714, "pref_name": "RAVOXERTINIB", "inchikey": "RZUOCXOYPYGSKL-GOSISDBHSA-N", "inchi": "InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1", "smiles": "Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1"}, {"compound_id": 3444865, "pref_name": "6-[3-(2-AMINOPYRIDIN-3-YLAMINO)PROPYL]NAPHTHALENE-1,4-DIYL DIACETATE", "inchikey": "NQEAHGJWNRMDTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O4/c1-14(26)28-20-9-10-21(29-15(2)27)18-13-16(7-8-17(18)20)5-3-11-24-19-6-4-12-25-22(19)23/h4,6-10,12-13,24H,3,5,11H2,1-2H3,(H2,23,25)", "smiles": "CC(=O)Oc1ccc(OC(=O)C)c2cc(CCCNc3cccnc3N)ccc12"}, {"compound_id": 2123320, "pref_name": "CAPTOPRIL", "inchikey": "FAKRSMQSSFJEIM-RQJHMYQMSA-N", "inchi": "InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1", "smiles": "C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O"}, {"compound_id": 3435623, "pref_name": "3-({[BIS-(2-ETHOXY-ETHOXY)-PHOSPHORYL]-PHENYL-METHYL}-AMINO)-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID 2-METHOXY-ETHYL ESTER", "inchikey": "FYOIYSNFGMDJKW-LSDHQDQOSA-N", "inchi": "InChI=1S/C23H35N2O8PS/c1-5-29-13-16-32-34(27,33-17-14-30-6-2)21(19-10-8-7-9-11-19)25-22(35-4)20(18-24)23(26)31-15-12-28-3/h7-11,21,25H,5-6,12-17H2,1-4H3/b22-20+", "smiles": "CCOCCOP(=O)(OCCOCC)C(N\\C(=C(\\C#N)/C(=O)OCCOC)\\SC)c1ccccc1"}, {"compound_id": 3442947, "pref_name": "ETHYL 3-(3-(3-ACETYLPHENYL)-1-(2-HYDROXYBENZYL)UREIDO)-3-((3AS,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "RCNBPIYQBKRXDJ-NTRWNWEESA-N", "inchi": "InChI=1S/C29H36N2O9/c1-6-37-23(34)15-21(24-25(36-5)26-27(38-24)40-29(3,4)39-26)31(16-19-10-7-8-13-22(19)33)28(35)30-20-12-9-11-18(14-20)17(2)32/h7-14,21,24-27,33H,6,15-16H2,1-5H3,(H,30,35)/t21?,24?,25-,26+,27+/m1/s1", "smiles": "CCOC(=O)CC(C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)N(Cc3ccccc3O)C(=O)Nc4cccc(c4)C(=O)C"}, {"compound_id": 3214359, "pref_name": "1-NAPHTHALENESULFONIC ACID, 4-AMINO-3-[2-[4-[2-(1-HYDROXY-4-SULFO-2-NAPHTHALENYL)DIAZENYL]-3,3-DIMETHOXY[1,1-BIPHENYL]-4-YL]DIAZENYL]-, SODIUM SALT (1:2)", "inchikey": "RIGDJTHIYLIMEC-QYTGOPKHSA-N", "inchi": "InChI=1S/C34H27N5O9S2/c1-47-29-15-19(11-13-25(29)36-38-27-17-31(49(41,42)43)21-7-3-5-9-23(21)33(27)35)20-12-14-26(30(16-20)48-2)37-39-28-18-32(50(44,45)46)22-8-4-6-10-24(22)34(28)40/h3-18,28H,35H2,1-2H3,(H,41,42,43)(H,44,45,46)/b38-36?,39-37+", "smiles": "[Na+].[Na+].COc1cc(ccc1NN=C2C=C(c3ccccc3C2=O)[S]([O-])(=O)=O)c4ccc(N=Nc5cc(c6ccccc6c5N)[S]([O-])(=O)=O)c(OC)c4"}, {"compound_id": 3193460, "pref_name": "VERBENOL", "inchikey": "WONIGEXYPVIKFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3", "smiles": "CC1=CC(O)C2CC1C2(C)C"}, {"compound_id": 3192885, "pref_name": "(R*,S*)-4-(1-HYDROXYETHYL)OXAZOLIDINE-2,5-DIONE", "inchikey": "HUKWNEDRRBXWKG-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7NO4/c1-2(7)3-4(8)10-5(9)6-3/h2-3,7H,1H3,(H,6,9)", "smiles": "O=C1OC(=O)C(N1)C(O)C"}, {"compound_id": 3221978, "pref_name": "3-METHYLBUT-2-ENYL 2-METHYLBUTYRATE", "inchikey": "SPZJCVIOUQJWGX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h6,9H,5,7H2,1-4H3", "smiles": "O=C(OCC=C(C)C)C(C)CC"}, {"compound_id": 3446875, "pref_name": "3-BENZYITHIO-4-PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "IGYQIJQOFOGLLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3S/c1-3-7-13(8-4-1)11-19-15-17-16-12-18(15)14-9-5-2-6-10-14/h1-10,12H,11H2", "smiles": "C(Sc1nncn1c2ccccc2)c3ccccc3"}, {"compound_id": 3427229, "pref_name": "RESVERATROL 4'-METHYL ETHER", "inchikey": "IHVRWFJGOIWMGC-NSCUHMNNSA-N", "inchi": "InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+", "smiles": "COc1ccc(\\C=C\\c2cc(O)cc(O)c2)cc1"}, {"compound_id": 3441534, "pref_name": "6-(BUTYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "AGOJJPWEBZAKIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N4S2/c1-2-3-4-10-9-12-7-6(5-11-13-7)8(14)15-9/h5H,2-4H2,1H3,(H2,10,11,12,13)", "smiles": "CCCCNC1=Nc2[nH]ncc2C(=S)S1"}, {"compound_id": 3457582, "pref_name": "2-(4-(3-(1H-IMIDAZOL-1-YL)PROPYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)ACETOHYDRAZIDE", "inchikey": "KREFXUTXRDUORC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N7O2/c1-9-15-18(7-10(19)14-12)11(20)17(9)5-2-4-16-6-3-13-8-16/h3,6,8H,2,4-5,7,12H2,1H3,(H,14,19)", "smiles": "CC1=NN(CC(=O)NN)C(=O)N1CCCn2ccnc2"}, {"compound_id": 3439246, "pref_name": "1-(4-AMINOSULFONYLPHENYL)-3-(2-HYDROXY-4-METHOXYPHENYL)-5-(3,5-DIMETHOXYPHENYL)PYRAZOLINE", "inchikey": "ZLULHYOAMLEMJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N3O6S/c1-31-17-6-9-21(24(28)13-17)22-14-23(15-10-18(32-2)12-19(11-15)33-3)27(26-22)16-4-7-20(8-5-16)34(25,29)30/h4-13,23,28H,14H2,1-3H3,(H2,25,29,30)", "smiles": "COc1ccc(C2=NN(C(C2)c3cc(OC)cc(OC)c3)c4ccc(cc4)S(=O)(=O)N)c(O)c1"}, {"compound_id": 3456216, "pref_name": "3,5,6-TRICHLOROPYRIDIN-2-YL DIMETHYLCARBAMATE", "inchikey": "DQVKQLKIOINBBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Cl3N2O2/c1-13(2)8(14)15-7-5(10)3-4(9)6(11)12-7/h3H,1-2H3", "smiles": "CN(C)C(=O)Oc1nc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3435120, "pref_name": "(S)-1-(2,3,6,7-TETRAMETHOXYPHENANTHRENE-9-CARBONYL)PYRROLIDINE-2-CARBALDEHYDE", "inchikey": "BDOQXESCSXPBOG-HNNXBMFYSA-N", "inchi": "InChI=1S/C24H25NO6/c1-28-20-9-14-8-19(24(27)25-7-5-6-15(25)13-26)18-12-23(31-4)22(30-3)11-17(18)16(14)10-21(20)29-2/h8-13,15H,5-7H2,1-4H3/t15-/m0/s1", "smiles": "COc1cc2cc(C(=O)N3CCC[C@H]3C=O)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3200271, "pref_name": "PROPANOIC ACID, 3-METHOXY-, ETHYL ESTER", "inchikey": "IJUHLFUALMUWOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-3-9-6(7)4-5-8-2/h3-5H2,1-2H3", "smiles": "CCOC(=O)CCOC"}, {"compound_id": 3248472, "pref_name": "REGLITAZAR", "inchikey": "QBQLYIISSRXYKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O5/c1-14-19(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-18-20(25)24-29-22(18)26/h2-10,18H,11-13H2,1H3,(H,24,25)", "smiles": "Cc1oc(nc1CCOc2ccc(CC3C(=O)NOC3=O)cc2)c4ccccc4"}, {"compound_id": 3225869, "pref_name": "N,N-DIMETHYLOCTANAMIDE", "inchikey": "VHRUBWHAOUIMDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO/c1-4-5-6-7-8-9-10(12)11(2)3/h4-9H2,1-3H3", "smiles": "CCCCCCCC(=O)N(C)C"}, {"compound_id": 3215548, "pref_name": "POLICRESULEN", "inchikey": "ACZKMKGNTMOPBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)", "smiles": "Cc1cc(O)c(cc1Cc1cc(c(O)c(Cc2cc(c(O)cc2C)S(O)(=O)=O)c1C)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3199919, "pref_name": "4-PIPERIDINECARBOXYLIC ACID, 2,2,6,6-TETRAMETHYL-, 1,8-OCTANEDIYL ESTER", "inchikey": "VARGBNQSQQAYGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)23(31)33-15-13-11-9-10-12-14-16-34-24(32)22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3", "smiles": "CC1(C)CC(CC(C)(C)N1)C(=O)OCCCCCCCCOC(=O)C1CC(C)(C)NC(C)(C)C1"}, {"compound_id": 3197271, "pref_name": "SELENOCYSTINE", "inchikey": "JULROCUWKLNBSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)", "smiles": "NC(C[Se][Se]CC(N)C(O)=O)C(O)=O"}, {"compound_id": 3435702, "pref_name": "(S)-2-(3-(5H-DIBENZ[B,F]AZEPINE-5-YL)-3-OXOPROPYLAMINO)-3-(1H-INDOL-3-YL)PROPANOIC ACID", "inchikey": "JTCKJKMSICEQDC-DEOSSOPVSA-N", "inchi": "InChI=1S/C28H25N3O3/c32-27(31-25-11-5-1-7-19(25)13-14-20-8-2-6-12-26(20)31)15-16-29-24(28(33)34)17-21-18-30-23-10-4-3-9-22(21)23/h1-14,18,24,29-30H,15-17H2,(H,33,34)/t24-/m0/s1", "smiles": "OC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCC(=O)N3c4ccccc4C=Cc5ccccc35"}, {"compound_id": 3214441, "pref_name": "3-(5-NITRO-2-FURYL)ACRYLIC ACID", "inchikey": "LWOWNIPZHGWKNR-DUXPYHPUSA-N", "inchi": "InChI=1/C7H5NO5/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10)", "smiles": "O=C(O)C=CC=1OC(=CC1)[N+](=O)[O-]"}, {"compound_id": 3452666, "pref_name": "(E)-2-(3-(4-(2-OXO-2-(4-PHENYLPIPERAZIN-1-YL)ETHYL)PHENYL)ALLYL)-1H-PYRROLO[3,4-B]QUINOLIN-3(2H)-ONE", "inchikey": "XASYGZUIXMPEGC-VOTSOKGWSA-N", "inchi": "InChI=1S/C32H30N4O2/c37-30(35-19-17-34(18-20-35)28-9-2-1-3-10-28)21-25-14-12-24(13-15-25)7-6-16-36-23-27-22-26-8-4-5-11-29(26)33-31(27)32(36)38/h1-15,22H,16-21,23H2/b7-6+", "smiles": "O=C(Cc1ccc(\\C=C\\CN2Cc3cc4ccccc4nc3C2=O)cc1)N5CCN(CC5)c6ccccc6"}, {"compound_id": 3452233, "pref_name": "4-(4-CHLOROPHENYL)-2-DIMETHYLAMINOMETHYLENEAMINO-4HPYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "RPEVLCYMIMZZLB-LGJNPRDNSA-N", "inchi": "InChI=1S/C22H17ClN4O/c1-27(2)13-26-22-18(12-24)19(14-5-8-16(23)9-6-14)17-10-7-15-4-3-11-25-20(15)21(17)28-22/h3-11,13,19H,1-2H3/b26-13+", "smiles": "CN(C)\\C=N\\C1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4cccnc4c3O1"}, {"compound_id": 3199756, "pref_name": "(1R,4S,6S)-2-OXABICYCLO[2.2.2]OCTAN-6-OL, 1,3,3-TRIMETHYL-, 6-ACETATE", "inchikey": "XRKZFZWIYZDOQO-JBLDHEPKSA-N", "inchi": "InChI=1S/C12H20O3/c1-8(13)14-10-7-9-5-6-12(10,4)15-11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1", "smiles": "C[C@]21CC[C@@H](C[C@@H]1OC(C)=O)C(C)(C)O2"}, {"compound_id": 3435144, "pref_name": "(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALENE-4-CARBOXYLIC ACID ETHYL ESTER", "inchikey": "RFMNDVTURYUMOE-RVHYNSKXSA-N", "inchi": "InChI=1S/C24H25NO8/c1-5-30-24(26)21-15-10-33-25-22(15)14-9-17-16(31-11-32-17)8-13(14)20(21)12-6-18(27-2)23(29-4)19(7-12)28-3/h6-9,15,20-21H,5,10-11H2,1-4H3/t15-,20+,21-/m0/s1", "smiles": "CCOC(=O)[C@H]1[C@@H]2CON=C2c3cc4OCOc4cc3[C@H]1c5cc(OC)c(OC)c(OC)c5"}, {"compound_id": 3248179, "pref_name": "O-(TRIFLUOROMETHYL)STYRENE", "inchikey": "VGWWQZSCLBZOGK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7F3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h2-6H,1H2", "smiles": "FC(F)(F)C=1C=CC=CC1C=C"}, {"compound_id": 2127791, "pref_name": "PF-06282999", "inchikey": "ICYNYWFGIDGBRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)", "smiles": "COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O"}, {"compound_id": 3258235, "pref_name": "2-(2,6-DIMETHYL-1,5-HEPTADIENYL)-4,7-DIHYDRO-1,3-DIOXEPIN", "inchikey": "BNAWNFPQBMZJHA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-12(2)7-6-8-13(3)11-14-15-9-4-5-10-16-14/h4-5,7,11,14H,6,8-10H2,1-3H3", "smiles": "O1CC=CCOC1C=C(C)CCC=C(C)C"}, {"compound_id": 3241378, "pref_name": "ACETIC ACID, 1-CYANOVINYL ESTER", "inchikey": "LFSHREXVLSTLFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5NO2/c1-4(3-6)8-5(2)7/h1H2,2H3", "smiles": "CC(=O)OC(=C)C#N"}, {"compound_id": 3258395, "pref_name": "4-AMINO-3-METHYLPYROCATECHOL", "inchikey": "BZWJOZNPOSYQTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c1-4-5(8)2-3-6(9)7(4)10/h2-3,9-10H,8H2,1H3", "smiles": "Cc1c(O)c(O)ccc1N"}, {"compound_id": 3241412, "pref_name": "2-ETHOXY-4-[2-[[3-HYDROXY-3-METHYL-1-(2-PIPERIDIN-1-YLPHENYL)BUTYL]AMINO]-2-OXOETHYL]BENZOIC ACID", "inchikey": "UEOAQSOFPSCIAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N2O5/c1-4-34-24-16-19(12-13-21(24)26(31)32)17-25(30)28-22(18-27(2,3)33)20-10-6-7-11-23(20)29-14-8-5-9-15-29/h6-7,10-13,16,22,33H,4-5,8-9,14-15,17-18H2,1-3H3,(H,28,30)(H,31,32)", "smiles": "CCOc1cc(ccc1C(=O)O)CC(=NC(CC(C)(C)O)c1ccccc1N1CCCCC1)O"}, {"compound_id": 3234529, "pref_name": "(17\u00df)-3,3-[ETHYLENEBIS(OXY)]-17-HYDROXYANDROST-5-ENE-17-CARBONITRILE", "inchikey": "VRSHJJXUDZAQKD-UHFFFAOYSA-N", "inchi": "InChI=1/C22H31NO3/c1-19-9-10-22(25-11-12-26-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20,24)14-23/h3,16-18,24H,4-13H2,1-2H3", "smiles": "CC12CCC3(CC1=CCC4C2CCC5(C)C4CCC5(O)C#N)OCCO3"}, {"compound_id": 2127686, "pref_name": "PANOBINOSTAT", "inchikey": "FPOHNWQLNRZRFC-ZHACJKMWSA-N", "inchi": "InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+", "smiles": "Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1"}, {"compound_id": 3250008, "pref_name": "PERFLUOROHEXYLPERFLUOROOCTYL PHOSPHINIC ACID", "inchikey": "CQORQFOHIKVJET-UHFFFAOYSA-N", "inchi": "InChI=1S/C14HF30O2P/c15-1(16,3(19,20)7(27,28)11(35,36)37)2(17,18)5(23,24)9(31,32)13(41,42)47(45,46)14(43,44)10(33,34)6(25,26)4(21,22)8(29,30)12(38,39)40/h(H,45,46)", "smiles": "C(C(C(C(C(F)(F)P(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3226307, "pref_name": "PIPERIDINE, 1,1'-CARBONYLDI-", "inchikey": "SNOJOKOVTYPHMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20N2O/c14-11(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H2", "smiles": "O=C(N1CCCCC1)N1CCCCC1"}, {"compound_id": 3441306, "pref_name": "N-(2-CHLOROPHENYLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "AHUJIHBRUGVABD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27ClN2O4S/c20-15-11-9-10-12-16(15)21-19(24)22-27(25,26)18-14-8-6-4-2-1-3-5-7-13-17(18)23/h9-12,18H,1-8,13-14H2,(H2,21,22,24)", "smiles": "Clc1ccccc1NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O"}, {"compound_id": 3450685, "pref_name": "N'-(BETA-CARBOLINE-3-CARBONYL)-N-(4-(TRIFLUOROMETHYL)PHENYL)FORMOHYDRAZONAMIDE", "inchikey": "LCVYHRUNLNGNRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F3N5O/c21-20(22,23)12-5-7-13(8-6-12)25-11-26-28-19(29)17-9-15-14-3-1-2-4-16(14)27-18(15)10-24-17/h1-11,27H,(H,25,26)(H,28,29)", "smiles": "FC(F)(F)c1ccc(N\\C=N/NC(=O)c2cc3c(cn2)[nH]c4ccccc34)cc1"}, {"compound_id": 3446564, "pref_name": "3-CHLORO-N-(3,5-DICHLORO-4-METHYL-2,6-DINITROPHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "HVKFXNNAXMMKBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl3F3N4O4/c1-4-7(15)10(22(24)25)9(11(8(4)16)23(26)27)21-12-6(14)2-5(3-20-12)13(17,18)19/h2-3H,1H3,(H,20,21)", "smiles": "Cc1c(Cl)c(c(Nc2ncc(cc2Cl)C(F)(F)F)c(c1Cl)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3234063, "pref_name": "BIS(NONANOYLOXY)DIOCTYLSTANNANE", "inchikey": "CNOYGLBMMNHEMH-UHFFFAOYSA-L", "inchi": "InChI=1/2C9H18O2.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9(10)11;2*1-3-5-7-8-6-4-2;/h2*2-8H2,1H3,(H,10,11);2*1,3-8H2,2H3;/q;;;;+2/p-2/rC34H68O4Sn/c1-5-9-13-17-21-25-29-33(35)37-39(31-27-23-19-15-11-7-3,32-28-24-20-16-12-8-4)38-34(36)30-26-22-18-14-10-6-2/h5-32H2,1-4H3", "smiles": "O=C(O[Sn](OC(=O)CCCCCCCC)(CCCCCCCC)CCCCCCCC)CCCCCCCC"}, {"compound_id": 3233185, "pref_name": "DECANAMIDE, N-(3-AMINOPROPYL)-", "inchikey": "PLJISUVFPNUOBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28N2O/c1-2-3-4-5-6-7-8-10-13(16)15-12-9-11-14/h2-12,14H2,1H3,(H,15,16)", "smiles": "CCCCCCCCCC(=O)NCCCN"}, {"compound_id": 3432710, "pref_name": "3-(2-CHLORO-7-METHYLQUINOLIN-3-YL)-1-(2,5-DICHLOROTHIOPHEN-3-YL)PROP-2-EN-1-ONE ", "inchikey": "DLEVAYAWMCJTTK-SNAWJCMRSA-N", "inchi": "InChI=1S/C17H10Cl3NOS/c1-9-2-3-10-7-11(16(19)21-13(10)6-9)4-5-14(22)12-8-15(18)23-17(12)20/h2-8H,1H3/b5-4+", "smiles": "Cc1ccc2cc(\\C=C\\C(=O)c3cc(Cl)sc3Cl)c(Cl)nc2c1"}, {"compound_id": 3229029, "pref_name": "3-(DIPROPYLAMINO)PROPIONONITRILE", "inchikey": "TXKWRPYUNDNNMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2/c1-3-7-11(8-4-2)9-5-6-10/h3-5,7-9H2,1-2H3", "smiles": "CCCN(CCC)CCC#N"}, {"compound_id": 3258743, "pref_name": "VAT BLUE 4B", "inchikey": "PTWYQANXSNMUTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H6Br4N2O2/c17-5-1-7-11(9(19)3-5)21-13(15(7)23)14-16(24)8-2-6(18)4-10(20)12(8)22-14/h1-4,21-22H", "smiles": "Brc1cc2C(=O)C(Nc2c(Br)c1)=C1Nc2c(cc(Br)cc2Br)C1=O"}, {"compound_id": 3234635, "pref_name": "1-PROPANAMINE, 3-(ISODECYLOXY)-", "inchikey": "DHIBIUNZWFPELU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29NO/c1-13(2)9-6-4-3-5-7-11-15-12-8-10-14/h13H,3-12,14H2,1-2H3", "smiles": "CC(C)CCCCCCCOCCCN"}, {"compound_id": 3226742, "pref_name": "A,A,A-TRIFLUORO-2-TOLUONITRILE", "inchikey": "SOZGHDCEWOLLHV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H", "smiles": "N#CC=1C=CC=CC1C(F)(F)F"}, {"compound_id": 3434653, "pref_name": "N'-TERT-BUTYL-N'-(4-CHLOROBENZOYL)-2,2,4-TRIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "SYQOSSWALBRMCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27ClN2O3/c1-14-17(11-12-19-18(14)13-23(5,6)29-19)20(27)25-26(22(2,3)4)21(28)15-7-9-16(24)10-8-15/h7-12H,13H2,1-6H3,(H,25,27)", "smiles": "Cc1c2CC(C)(C)Oc2ccc1C(=O)NN(C(=O)c3ccc(Cl)cc3)C(C)(C)C"}, {"compound_id": 3201206, "pref_name": "1,3,5-TRIAZINE-2,4-DIAMINE, 6,6'-DITHIOBIS[N,N,N'-TRIETHYL-", "inchikey": "YJMUGCWPZVMLMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32N10S2/c1-7-19-13-21-15(27(9-3)10-4)25-17(23-13)29-30-18-24-14(20-8-2)22-16(26-18)28(11-5)12-6/h7-12H2,1-6H3,(H,19,21,23,25)(H,20,22,24,26)", "smiles": "CCNc1nc(nc(SSc2nc(nc(NCC)n2)N(CC)CC)n1)N(CC)CC"}, {"compound_id": 3259237, "pref_name": "RANITIDINE TP 49 (NEG)", "inchikey": "NMXQZBXZCBZSMN-SNAWJCMRSA-M", "inchi": "InChI=1S/C5H11N3O4S/c1-6-5(4-8(9)10)7-2-3-13(11)12/h4,6-7H,2-3H2,1H3,(H,11,12)/p-1/b5-4+", "smiles": "CNC(NCCS([O-])=O)=C/[N+]([O-])=O"}, {"compound_id": 3234678, "pref_name": "ETAZEPINE", "inchikey": "BLGFGFHRMMDRPC-UHFFFAOYSA-N", "inchi": "InChI=1/C17H17NO2/c1-3-20-16-12-8-4-5-9-13(12)17(19)18(2)15-11-7-6-10-14(15)16/h4-11,16H,3H2,1-2H3", "smiles": "O=C1C=2C=CC=CC2C(OCC)C=3C=CC=CC3N1C"}, {"compound_id": 3226296, "pref_name": "PEFLOXACIN O-GLUCURONIDE", "inchikey": "QDEVJYIKQHAKNT-KTQJQPAOSA-N", "inchi": "InChI=1S/C23H28FN3O9/c1-3-26-10-12(22(34)36-23-19(31)17(29)18(30)20(35-23)21(32)33)16(28)11-8-13(24)15(9-14(11)26)27-6-4-25(2)5-7-27/h8-10,17-20,23,29-31H,3-7H2,1-2H3,(H,32,33)/t17-,18-,19+,20-,23?/m0/s1", "smiles": "CCn1cc(c(=O)c2cc(c(cc12)N1CCN(C)CC1)F)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3457358, "pref_name": "3-(4-BROMOPHENYL)-4-(3-(2,4-DICHLOROPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-1-PHENYL-1H-PYRAZOLE", "inchikey": "FGAMBPSQIQQOEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H21BrCl2N4/c31-21-13-11-20(12-14-21)30-26(19-36(35-30)23-7-3-1-4-8-23)29-18-28(25-16-15-22(32)17-27(25)33)34-37(29)24-9-5-2-6-10-24/h1-17,19,29H,18H2", "smiles": "Clc1ccc(C2=NN(C(C2)c3cn(nc3c4ccc(Br)cc4)c5ccccc5)c6ccccc6)c(Cl)c1"}, {"compound_id": 3445637, "pref_name": "4-AMINO-5-PHENYL-1,5-DIHYDRO-2H-CHROMENO[2,3-D]PYRIMIDINE-2-THIONE", "inchikey": "HCXNVPKLBAALGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3OS/c18-15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)21-16(14)20-17(22)19-15/h1-9,13H,(H3,18,19,20,22)", "smiles": "NC1=NC(=S)NC2=C1C(c3ccccc3)c4ccccc4O2"}, {"compound_id": 3228551, "pref_name": "5,10-DIHYDRO-5,10-DIMETHYLPHENAZINE", "inchikey": "GVTGSIMRZRYNEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2/c1-15-11-7-3-5-9-13(11)16(2)14-10-6-4-8-12(14)15/h3-10H,1-2H3", "smiles": "CN1c2ccccc2N(C)c3ccccc13"}, {"compound_id": 3254276, "pref_name": ".BETA.-ALANINE, N-[3-(ACETYLAMINO)-4-[(4-NITROPHENYL)AZO]PHENYL]-N-(3-ETHOXY-3-OXOPROPYL)-, ETHYL ESTER", "inchikey": "KJVPJFKGDOKNJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N5O7/c1-4-35-23(31)12-14-28(15-13-24(32)36-5-2)20-10-11-21(22(16-20)25-17(3)30)27-26-18-6-8-19(9-7-18)29(33)34/h6-11,16H,4-5,12-15H2,1-3H3,(H,25,30)", "smiles": "CCOC(=O)CCN(CCC(=O)OCC)c1cc(NC(=O)C)c(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3203562, "pref_name": "3-[(4,5-DIHYDRO-5-OXO-1,3-DIPHENYL-1H-PYRAZOL-4-YL)AZO]-2-HYDROXY-5-NITROBENZENESULPHONIC ACID", "inchikey": "YSPMRORHTQVGCD-UHFFFAOYSA-N", "inchi": "InChI=1/C21H15N5O7S/c27-20-16(11-15(26(29)30)12-17(20)34(31,32)33)22-23-19-18(13-7-3-1-4-8-13)24-25(21(19)28)14-9-5-2-6-10-14/h1-12,19,27H,(H,31,32,33)", "smiles": "O=C1N(N=C(C=2C=CC=CC2)C1N=NC=3C=C(C=C(C3O)S(=O)(=O)O)[N+](=O)[O-])C=4C=CC=CC4"}, {"compound_id": 3452353, "pref_name": "2[2-METHYLPHENYLIMINO]-5-(PYRIDIN-2-YLMETHYLIDENE)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "GPESKDVEGWYQSA-UVTDQMKNSA-N", "inchi": "InChI=1S/C16H13N3OS/c1-11-6-2-3-8-13(11)18-16-19-15(20)14(21-16)10-12-7-4-5-9-17-12/h2-10H,1H3,(H,18,19,20)/b14-10-", "smiles": "Cc1ccccc1\\N=C/2\\NC(=O)\\C(=C\\c3ccccn3)\\S2"}, {"compound_id": 3241539, "pref_name": "NOROXYMORPHONE", "inchikey": "HLMSIZPQBSYUNL-IPOQPSJVSA-N", "inchi": "InChI=1S/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2/t11-,14+,15+,16-/m1/s1", "smiles": "C1CC2(C3CC4=C5C2(CCN3)C(C1=O)OC5=C(C=C4)O)O"}, {"compound_id": 3447379, "pref_name": "(+/-)-(1R 7AS)-1-PHENYI-1,4,5,6,7,7A-HEXAHYDRO-2H-INDEN-2-ONE", "inchikey": "CXDHOTZTUQLMBH-HIFRSBDPSA-N", "inchi": "InChI=1S/C15H16O/c16-14-10-12-8-4-5-9-13(12)15(14)11-6-2-1-3-7-11/h1-3,6-7,10,13,15H,4-5,8-9H2/t13-,15+/m1/s1", "smiles": "O=C1C=C2CCCC[C@H]2[C@@H]1c3ccccc3"}, {"compound_id": 3226982, "pref_name": "1-BROMOPENTANE", "inchikey": "YZWKKMVJZFACSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3", "smiles": "CCCCCBr"}, {"compound_id": 3238513, "pref_name": "1-AMINOPROPENAL ACETIC ACID", "inchikey": "LZCXCXDOGAEFQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NO3/c1-2-4(7)6-3-5(8)9/h2H,1,3H2,(H,6,7)(H,8,9)", "smiles": "OC(=O)CNC(=O)C=C"}, {"compound_id": 3241466, "pref_name": "({2-[(ETHOXYMETHYL)(2-ETHYL-6-METHYLPHENYL)AMINO]-2-OXOETHYL}SULFINYL)ACETIC ACID", "inchikey": "QPSIAVNCMWNZLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO5S/c1-4-21-10-16(13(17)8-22(20)9-14(18)19)15-11(2)6-5-7-12(15)3/h5-7H,4,8-10H2,1-3H3,(H,18,19)", "smiles": "O=C(O)CS(=O)CC(=O)N(COCC)c1c(C)cccc1C"}, {"compound_id": 3251061, "pref_name": "(2-ETHYLHEXYLIDENE)BENZOHYDRAZIDE", "inchikey": "XSVGJRPPSQWSIM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22N2O/c1-3-5-9-13(4-2)12-16-17-15(18)14-10-7-6-8-11-14/h6-8,10-13H,3-5,9H2,1-2H3,(H,17,18)", "smiles": "O=C(NN=CC(CC)CCCC)C=1C=CC=CC1"}, {"compound_id": 3196050, "pref_name": "6-[1-[4-(2-AMINO-2-OXOETHYL)PHENOXY]-3-(PROPAN-2-YLAMINO)PROPAN-2-YL]OXY-4,5-DIHYDROXY-3-SULFOOXYOXANE-2-CARBOXYLIC ACID  (ATENOLOL MET 23 - 522)", "inchikey": "CDHRFUOKQCVGLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O12S/c1-10(2)22-8-13(9-31-12-5-3-11(4-6-12)7-14(21)23)32-20-16(25)15(24)17(34-35(28,29)30)18(33-20)19(26)27/h3-6,10,13,15-18,20,22,24-25H,7-9H2,1-2H3,(H2,21,23)(H,26,27)(H,28,29,30)", "smiles": "O(c1ccc(CC(N)=O)cc1)CC(CNC(C)C)OC2OC(C(O)=O)C(OS(=O)(O)=O)C(O)C2O"}, {"compound_id": 3242233, "pref_name": "BENZENE, 2,5-DIBROMO-1-METHOXY-3-METHYL-", "inchikey": "KAZLSZRLSZFBIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Br2O/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4H,1-2H3", "smiles": "COc1c(Br)c(C)cc(Br)c1"}, {"compound_id": 3223132, "pref_name": "BENZYL FLUOROFORMATE", "inchikey": "ZDRODIGYILKBLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "FC(=O)OCc1ccccc1"}, {"compound_id": 3446037, "pref_name": "(S)-3-(1,3-DIBENZYLUREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "BEDBTOVQHOXVGB-LKAHAZCJSA-N", "inchi": "InChI=1S/C26H33N3O6/c1-26(2)34-23-22(32-3)21(33-24(23)35-26)19(14-20(27)30)29(16-18-12-8-5-9-13-18)25(31)28-15-17-10-6-4-7-11-17/h4-13,19,21-24H,14-16H2,1-3H3,(H2,27,30)(H,28,31)/t19-,21+,22-,23+,24+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(Cc3ccccc3)C(=O)NCc4ccccc4"}, {"compound_id": 3445395, "pref_name": "N,N'-BIS(4-CHLOROPHENYL)-4-(4-METHOXYPHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE", "inchikey": "BDPDKSMWUIWCNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25Cl2N3O3/c1-16-24(27(34)32-21-10-6-19(29)7-11-21)26(18-4-14-23(36-3)15-5-18)25(17(2)31-16)28(35)33-22-12-8-20(30)9-13-22/h4-15,26,31H,1-3H3,(H,32,34)(H,33,35)", "smiles": "COc1ccc(cc1)C2C(=C(C)NC(=C2C(=O)Nc3ccc(Cl)cc3)C)C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3256172, "pref_name": "3-[CYANO(2,5-DICHLOROPHENYL)METHYLENE]CARBAZAMIDINE", "inchikey": "SDJPBBPBSADWBX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7Cl2N5/c10-5-1-2-7(11)6(3-5)8(4-12)15-16-9(13)14/h1-3H,(H4,13,14,16)", "smiles": "N#CC(=NNC(=N)N)C1=CC(Cl)=CC=C1Cl"}, {"compound_id": 3446768, "pref_name": "N-(3,4-DIMETHOXYPHENETHYL)UNDECANAMIDE", "inchikey": "RTCHPEMJGHVGCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35NO3/c1-4-5-6-7-8-9-10-11-12-21(23)22-16-15-18-13-14-19(24-2)20(17-18)25-3/h13-14,17H,4-12,15-16H2,1-3H3,(H,22,23)", "smiles": "CCCCCCCCCCC(=O)NCCc1ccc(OC)c(OC)c1"}, {"compound_id": 3204240, "pref_name": "BENZO[PQR]PICENE", "inchikey": "VOIIGLOUBINLKK-UHFFFAOYSA-N", "inchi": "InChI=1/C24H14/c1-2-7-19-15(4-1)10-12-20-21-13-11-17-6-3-5-16-8-9-18(14-22(19)20)24(21)23(16)17/h1-14H", "smiles": "C=1C=CC2=C(C1)C=CC=3C=4C=CC=5C=CC=C6C=CC(=CC23)C4C65"}, {"compound_id": 3261043, "pref_name": "15-HYDROXY-HEXADECANOIC ACID", "inchikey": "WQPQDBIUAFINBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O3/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)", "smiles": "CC(CCCCCCCCCCCCCC(=O)O)O"}, {"compound_id": 3204831, "pref_name": "4,6-DIMETHYLDIBENZOTHIOPHENE", "inchikey": "KMPJENUWHPZRGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12S/c1-9-6-7-12-11(8-9)14-10(2)4-3-5-13(14)15-12/h3-8H,1-2H3", "smiles": "Cc1cc2c(sc3cccc(C)c23)cc1"}, {"compound_id": 3228034, "pref_name": "PERFLUOROHEPTANAL", "inchikey": "YYYONDXERNIFKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HF13O/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h1H", "smiles": "O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)F"}, {"compound_id": 3444138, "pref_name": "(2R)-3-(3,4-DIHYDROXYPHENYL)-2-(3-(3-HYDROXY-4-(2,3,4,5,6-PENTAHYDROXY-1-OXOHEXAN-3-YLOXY)PHENYL)ACRYLOYLOXY)PROPANOIC ACID", "inchikey": "PXMXEJVPQHZLQW-ORXJEPPGSA-N", "inchi": "InChI=1S/C24H26O14/c25-10-17(30)22(33)24(36,20(31)11-26)38-18-5-2-12(7-16(18)29)3-6-21(32)37-19(23(34)35)9-13-1-4-14(27)15(28)8-13/h1-8,11,17,19-20,22,25,27-31,33,36H,9-10H2,(H,34,35)/b6-3+/t17?,19-,20?,22?,24?/m1/s1", "smiles": "OCC(O)C(O)C(O)(Oc1ccc(\\C=C\\C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)cc1O)C(O)C=O"}, {"compound_id": 2125310, "pref_name": "SUCCIMER", "inchikey": "ACTRVOBWPAIOHC-XIXRPRMCSA-N", "inchi": "InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+", "smiles": "O=C(O)[C@@H](S)[C@@H](S)C(=O)O"}, {"compound_id": 3240480, "pref_name": "HIPPURIC ACID", "inchikey": "QIAFMBKCNZACKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)", "smiles": "OC(=O)CNC(=O)c1ccccc1"}, {"compound_id": 3207976, "pref_name": "BROMOETHOXYBENZENE", "inchikey": "WFPDYYHUULCORF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9BrO/c1-7(9)10-8-5-3-2-4-6-8/h2-7H,1H3", "smiles": "BrC(OC=1C=CC=CC1)C"}, {"compound_id": 3259956, "pref_name": "BENZOIC ACID, 4-PHENOXY-", "inchikey": "RYAQFHLUEMJOMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)", "smiles": "OC(=O)c1ccc(Oc2ccccc2)cc1"}, {"compound_id": 2320740, "pref_name": "ORG-25935", "inchikey": "UEBBYLJZCHTLEG-UTKZUKDTSA-N", "inchi": "InChI=1S/C21H25NO3/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24)/t17-,21+/m1/s1", "smiles": "COc1ccc2c(c1)CC[C@H](CN(C)CC(=O)O)[C@@H]2c1ccccc1"}, {"compound_id": 3208353, "pref_name": "NAPHTHALENE-1,3,5-TRISULPHONIC ACID", "inchikey": "INMHJULHWVWVFN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)", "smiles": "O=S(=O)(O)C=1C=C2C(C=CC=C2S(=O)(=O)O)=C(C1)S(=O)(=O)O"}, {"compound_id": 3237869, "pref_name": "BROMOCHLOROACETIC ACID", "inchikey": "GEHJBWKLJVFKPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)", "smiles": "OC(=O)C(Cl)Br"}, {"compound_id": 3259909, "pref_name": "AMMONIUMSODIUM 5-[[4-[[[[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]PHENYL]AMINO]CARBONYL]AMINO]PHENYL]AZO]SALICYLATE", "inchikey": "PTOAJKQJBZMSLM-XQQUEIPISA-N", "inchi": "InChI=1S/C34H24N6O9S/c35-30-27(50(47,48)49)16-25(28-29(30)32(43)23-4-2-1-3-22(23)31(28)42)36-17-5-7-18(8-6-17)37-34(46)38-19-9-11-20(12-10-19)39-40-21-13-14-26(41)24(15-21)33(44)45/h1-16,21,36H,35H2,(H,44,45)(H2,37,38,46)(H,47,48,49)/b40-39+", "smiles": "[NH4+].[Na+].Nc1c(cc(Nc2ccc(NC(=O)Nc3ccc(NN=C/4C=CC(=O)C(=C4)C([O-])=O)cc3)cc2)c5C(=O)c6ccccc6C(=O)c15)[S]([O-])(=O)=O"}, {"compound_id": 3258733, "pref_name": "BIS(TERT-BUTYL) 1,4-DIHYDRO-2,6-DIMETHYL-4-PROPYLPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "XGZQMGKQSIMQSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33NO4/c1-10-11-14-15(17(22)24-19(4,5)6)12(2)21-13(3)16(14)18(23)25-20(7,8)9/h14,21H,10-11H2,1-9H3", "smiles": "CCCC1C(=C(C)NC(=C1C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C"}, {"compound_id": 3225682, "pref_name": "TRISODIUM 4-AMINO-5-HYDROXY-3-[[4-[[4-(PHENYLAMINO)-5-SULPHONATO-1-NAPHTHYL]AZO]PHENYL]AZO]-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "QAWLEODSWNERLS-UHFFFAOYSA-K", "inchi": "InChI=1/C38H28N8O10S3.3Na/c39-35-33-22(21-32(59(54,55)56)37(38(33)47)46-42-24-10-5-2-6-11-24)20-31(58(51,52)53)36(35)45-43-26-16-14-25(15-17-26)41-44-28-18-19-29(40-23-8-3-1-4-9-23)34-27(28)12-7-13-30(34)57(48,49)50;;;/h1-21,40,47H,39H2,(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=CC2=C(N=NC3=CC=C(N=NC=4C(N)=C5C(C=C(C(N=NC=6C=CC=CC6)=C5O)S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])C=C3)C=CC(NC=7C=CC=CC7)=C21"}, {"compound_id": 3197914, "pref_name": "GUANCLOFINE", "inchikey": "YDDRXDOPBABLRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12Cl2N4/c10-6-2-1-3-7(11)8(6)14-4-5-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)", "smiles": "NC(N)=NCCNc1c(Cl)cccc1Cl"}, {"compound_id": 3436927, "pref_name": "3-(4-CHLOROPHENYL)-6,6-DICYCLOHEPTYL-3-METHOXY-3,6-DIHYDRO-2H-PYRAN", "inchikey": "SRAVJZVHXFHWLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H37ClO2/c1-28-25(21-14-16-24(27)17-15-21)18-19-26(29-20-25,22-10-6-2-3-7-11-22)23-12-8-4-5-9-13-23/h14-19,22-23H,2-13,20H2,1H3", "smiles": "COC1(COC(C=C1)(C2CCCCCC2)C3CCCCCC3)c4ccc(Cl)cc4"}, {"compound_id": 3452629, "pref_name": "N'-((4-(DIMETHYLAMINO)PHENYL)METHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "OBSUVXYWOUUKEN-REZTVBANSA-N", "inchi": "InChI=1S/C13H12F3N5OS/c1-21(2)9-5-3-8(4-6-9)7-17-19-12(22)10-11(13(14,15)16)18-20-23-10/h3-7H,1-2H3,(H,19,22)/b17-7+", "smiles": "CN(C)c1ccc(\\C=N\\NC(=O)c2snnc2C(F)(F)F)cc1"}, {"compound_id": 3212202, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-DIAMINO-", "inchikey": "VWBVCOPVKXNMMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O2/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6H,15-16H2", "smiles": "Nc1cccc2c1C(=O)c1cccc(N)c1C2=O"}, {"compound_id": 3247660, "pref_name": "TRIFLUOROPROPENE", "inchikey": "LNGDLROYEAUMEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3F3/c1-2(4)3(5)6/h1H3", "smiles": "FC(F)=C(F)C"}, {"compound_id": 3230182, "pref_name": ".BETA.-ALANINE, N,N-DIETHYL-, 2-[2-[(1-OXO-2-PROPENYL)OXY]ETHOXY]ETHYL ESTER", "inchikey": "CNHYJXIHRPPVEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25NO5/c1-4-13(16)19-11-9-18-10-12-20-14(17)7-8-15(5-2)6-3/h4H,1,5-12H2,2-3H3", "smiles": "CCN(CC)CCC(=O)OCCOCCOC(=O)C=C"}, {"compound_id": 3255997, "pref_name": "1,3-DIOXOLANE-4-METHANOL, 2-METHYL-2-(2-METHYLPROPYL)-", "inchikey": "DFDWGIZZMBNYBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O3/c1-7(2)4-9(3)11-6-8(5-10)12-9/h7-8,10H,4-6H2,1-3H3", "smiles": "CC(C)CC1(C)OCC(CO)O1"}, {"compound_id": 3429750, "pref_name": "1-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)PYRROLIDINE ", "inchikey": "FIIVPUQAOXHOJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19BrClNO/c19-16-5-8-18(15(11-16)12-21-9-1-2-10-21)22-13-14-3-6-17(20)7-4-14/h3-8,11H,1-2,9-10,12-13H2", "smiles": "Clc1ccc(COc2ccc(Br)cc2CN3CCCC3)cc1"}, {"compound_id": 3198176, "pref_name": "1,3,6-NAPHTHALENETRISULFONIC ACID, 7-[[2-[(AMINOCARBONYL)AMINO]-4-[[4-CHLORO-6-[[5-[[4-CHLORO-6-[(3-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULFOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]-, PENTASODIUM SALT", "inchikey": "CJWGCINWZIYUOA-UHFFFAOYSA-I", "inchi": "InChI=1/C35H26Cl2N14O16S5.5Na/c36-29-44-32(39-16-2-1-3-19(10-16)68(53,54)55)48-33(45-29)41-18-5-7-26(70(59,60)61)24(12-18)43-35-47-30(37)46-34(49-35)40-17-4-6-22(23(11-17)42-31(38)52)50-51-25-14-21-15(9-28(25)72(65,66)67)8-20(69(56,57)58)13-27(21)71(62,63)64;;;;;/h1-14H,(H3,38,42,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,39,41,44,45,48)(H2,40,43,46,47,49);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=C(N)NC1=CC(=CC=C1N=NC=2C=C3C(C=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)NC5=CC(=CC=C5S(=O)(=O)[O-])NC=6N=C(Cl)N=C(N6)NC7=CC=CC(=C7)S(=O)(=O)[O-]"}, {"compound_id": 3262292, "pref_name": "BENZENEACETIC ACID, 2-CARBOXY-", "inchikey": "ZHQLTKAVLJKSKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)", "smiles": "OC(=O)Cc1ccccc1C(=O)O"}, {"compound_id": 2128528, "pref_name": "TRELAGLIPTIN", "inchikey": "IWYJYHUNXVAVAA-OAHLLOKOSA-N", "inchi": "InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1", "smiles": "Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O"}, {"compound_id": 3250735, "pref_name": "3,5-BIS(\u00df-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-1-BENZOPYRYLIUM CHLORIDE", "inchikey": "CKUIPFCNKLNKTF-CYUNEVMDSA-M", "inchi": "InChI=1/C28H32O16.ClH/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27;/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32);1H", "smiles": "[Cl-].OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=3C=C(OC4OC(CO)C(O)C(O)C4O)C(=[O+]C3C1)C=5C=CC(O)=C(OC)C5"}, {"compound_id": 3253260, "pref_name": "5-[(DIMETHYLAMINO)METHYL]FURAN-2-CARBOXYLIC ACID (RANITIDINE TP 43(NEG))", "inchikey": "LLPIDIFMBNAYOD-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H11NO3/c1-9(2)5-6-3-4-7(12-6)8(10)11/h3-4H,5H2,1-2H3,(H,10,11)/p-1", "smiles": "CN(C)Cc1ccc(o1)C([O-])=O"}, {"compound_id": 3221999, "pref_name": "1-AMINO-2-[(PHENYLIMINO)METHYL]ANTHRAQUINONE", "inchikey": "XKHYBYCPDSPUIG-UHFFFAOYSA-N", "inchi": "InChI=1/C21H14N2O2/c22-19-13(12-23-14-6-2-1-3-7-14)10-11-17-18(19)21(25)16-9-5-4-8-15(16)20(17)24/h1-12H,22H2", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(N)C(C=NC=4C=CC=CC4)=CC=C13"}, {"compound_id": 3232466, "pref_name": "2H,3H-DECAFLUOROPENTANE", "inchikey": "RIQRGMUSBYGDBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2F10/c6-1(2(7)4(10,11)12)3(8,9)5(13,14)15/h1-2H", "smiles": "FC(C(F)C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3427533, "pref_name": "(E)-4-(2-HYDROXYPHENYLSULFINYL)BUT-1-ENYLPHOSPHONIC ACID", "inchikey": "YSPGKHSEHMYOPH-XVNBXDOJSA-N", "inchi": "InChI=1S/C10H13O5PS/c11-9-5-1-2-6-10(9)17(15)8-4-3-7-16(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+", "smiles": "Oc1ccccc1[S+]([O-])CC\\C=C\\P(=O)(O)O"}, {"compound_id": 3433200, "pref_name": "O,O-DIMETHYL ALPHA-(3-METHYLPHENOXYACETOXY)BENZYLPHOSPHONATE", "inchikey": "ZDQFOLOMCNOFFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21O6P/c1-14-8-7-11-16(12-14)23-13-17(19)24-18(25(20,21-2)22-3)15-9-5-4-6-10-15/h4-12,18H,13H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(C)c1)c2ccccc2"}, {"compound_id": 3199777, "pref_name": "ACETOIN DIMER", "inchikey": "DFMGATPNJMFDCR-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H16O4/c1-5-7(3,9)12-6(2)8(4,10)11-5/h5-6,9-10H,1-4H3/t5-,6+,7-,8+", "smiles": "CC1OC(C)(O)C(C)OC1(C)O"}, {"compound_id": 3225519, "pref_name": "(Z)-2-PENTENYL (2E,4Z)-2,4-DECADIENOATE", "inchikey": "WQRLQNWZYYQVAR-BFSZIFPZSA-N", "inchi": "InChI=1/C15H24O2/c1-3-5-7-8-9-10-11-13-15(16)17-14-12-6-4-2/h6,9-13H,3-5,7-8,14H2,1-2H3", "smiles": "O=C(OCC=CCC)C=CC=CCCCCC"}, {"compound_id": 3250086, "pref_name": "C13 ALCOHOL, 7 EO 1 T-BUO", "inchikey": "PIXVRFQCJXZLOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O9/c1-31(2,3)40-17-14-12-10-8-6-4-5-7-9-11-13-16-33-19-21-35-23-25-37-27-29-39-30-28-38-26-24-36-22-20-34-18-15-32/h32H,4-30H2,1-3H3", "smiles": "CC(C)(C)OCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3215393, "pref_name": "BRYONIOSIDE G", "inchikey": "KJXWGDNFFIHXMN-XQQLYSJOSA-N", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(CC[C@@H]6[C@H](C)CCC(=O)C(C)(C)O)C)C)C)C3(C)C)CO)O)O)O)O)O"}, {"compound_id": 2126462, "pref_name": "DIAZOXIDE CHOLINE", "inchikey": "YLLWQNAEYILHLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN2O2S.C5H14NO/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5;1-6(2,3)4-5-7/h2-4H,1H3;7H,4-5H2,1-3H3/q-1;+1", "smiles": "CC1=Nc2ccc(Cl)cc2S(=O)(=O)[N-]1.C[N+](C)(C)CCO"}, {"compound_id": 3241751, "pref_name": "2-((BIS(DIMETHYLAMINO)PHOSPHINYL)OXY)ETHYL METHACRYLATE", "inchikey": "KVLYHDPFXAIPSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N2O4P/c1-9(2)10(13)15-7-8-16-17(14,11(3)4)12(5)6/h1,7-8H2,2-6H3", "smiles": "CN(C)P(=O)(OCCOC(=O)C(=C)C)N(C)C"}, {"compound_id": 3438729, "pref_name": "N-(8-CHLOROQUINOLIN-4-YL)-2-[(4-METHYL-2-OXO-2HCHROMEN-7-YL)OXY]ACETOHYDRAZIDE", "inchikey": "WKNUPTRHGDEEAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClN3O4/c1-12-9-20(27)29-18-10-13(5-6-14(12)18)28-11-19(26)25-24-17-7-8-23-21-15(17)3-2-4-16(21)22/h2-10H,11H2,1H3,(H,23,24)(H,25,26)", "smiles": "CC1=CC(=O)Oc2cc(OCC(=O)NNc3ccnc4c(Cl)cccc34)ccc12"}, {"compound_id": 3454475, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((2-OXO-4-(TRIFLUOROMETHYL)-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "NZODJQMETSUUSR-SFQUDFHCSA-N", "inchi": "InChI=1S/C22H17F3O6/c1-28-12-17(21(27)29-2)15-6-4-3-5-13(15)11-30-14-7-8-16-18(22(23,24)25)10-20(26)31-19(16)9-14/h3-10,12H,11H2,1-2H3/b17-12+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C(=CC(=O)Oc3c2)C(F)(F)F"}, {"compound_id": 3237371, "pref_name": "2,6-DICHLORONAPHTHALENE", "inchikey": "YCFUHBHONRJFHI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6Cl2/c11-9-3-1-7-5-10(12)4-2-8(7)6-9/h1-6H", "smiles": "ClC=1C=CC2=CC(Cl)=CC=C2C1"}, {"compound_id": 3230423, "pref_name": "6-CHLORO-N-CYCLOPENTYL-N'-ISOPROPYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "XWFNWQAZWHPBNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18ClN5/c1-7(2)13-10-15-9(12)16-11(17-10)14-8-5-3-4-6-8/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16,17)", "smiles": "CC(C)Nc1nc(NC2CCCC2)nc(Cl)n1"}, {"compound_id": 3244635, "pref_name": "DIHYDRO-6-IMINO-1,3-DIMETHYL-3H-PYRIMIDINE-2,4,5-TRIONE 5-OXIME", "inchikey": "RXJMQEAZFSRRPW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8N4O3/c1-9-4(7)3(8-13)5(11)10(2)6(9)12/h7,13H,1-2H3", "smiles": "O=C1C(=NO)C(=N)N(C(=O)N1C)C"}, {"compound_id": 3453760, "pref_name": "4-TERT-BUTYLBENZYL 4-BROMO-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "LONLYIJIMDXKLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21BrN2O2/c1-11-14(18)15(20(5)19-11)16(21)22-10-12-6-8-13(9-7-12)17(2,3)4/h6-9H,10H2,1-5H3", "smiles": "Cc1nn(C)c(C(=O)OCc2ccc(cc2)C(C)(C)C)c1Br"}, {"compound_id": 2320596, "pref_name": "WHI-P131", "inchikey": "HOZUXBLMYUPGPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,17,18,19)", "smiles": "COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC"}, {"compound_id": 3428184, "pref_name": "BUT-2-ENOIC ACID [4-(3-BROMO-PHENYLAMINO)-3-CYANO-QUINOLIN-6-YL]-AMIDE ", "inchikey": "CFVOLTWOOMEMAM-DUXPYHPUSA-N", "inchi": "InChI=1S/C20H15BrN4O/c1-2-4-19(26)24-16-7-8-18-17(10-16)20(13(11-22)12-23-18)25-15-6-3-5-14(21)9-15/h2-10,12H,1H3,(H,23,25)(H,24,26)/b4-2+", "smiles": "C\\C=C\\C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1"}, {"compound_id": 3223272, "pref_name": "3-CYCLOHEXENE-1-METHANOL, 3,5-DIMETHYL-", "inchikey": "GSDQPHZCCNYHEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-7-3-8(2)5-9(4-7)6-10/h3,7,9-10H,4-6H2,1-2H3", "smiles": "CC1CC(CO)CC(=C1)C"}, {"compound_id": 3214455, "pref_name": "2-[(2-ETHYLHEXYL)AMINO]ETHANOL", "inchikey": "MJROZKLSHJICLS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H23NO/c1-3-5-6-10(4-2)9-11-7-8-12/h10-12H,3-9H2,1-2H3", "smiles": "OCCNCC(CC)CCCC"}, {"compound_id": 3258757, "pref_name": "DIMETHYL 5-BROMOISOPHTHALATE", "inchikey": "QUJINGKSNJNXEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9BrO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3", "smiles": "COC(=O)c1cc(cc(Br)c1)C(=O)OC"}, {"compound_id": 3426849, "pref_name": "2-(3-(2-((R)-2-(3-CHLOROPHENYL)-2-HYDROXYETHYLAMINO)PROPYL)-1H-INDOL-7-YLOXY)ACETIC ACID ", "inchikey": "FHEYFIGWYQJVDR-UWBLVGDVSA-N", "inchi": "InChI=1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)/t13?,18-/m0/s1", "smiles": "CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c3cccc(Cl)c3"}, {"compound_id": 3245029, "pref_name": "4,4'-DIAMINO-2,2'-STILBENEDISULFONIC ACID", "inchikey": "REJHVSOVQBJEBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)", "smiles": "NC1=CC(=C(C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1)S(O)(=O)=O"}, {"compound_id": 3248891, "pref_name": "EMPENTHRIN", "inchikey": "YUGWDVYLFSETPE-JLHYYAGUSA-N", "inchi": "InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+", "smiles": "CCC=C(/C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C"}, {"compound_id": 3260644, "pref_name": "2-CHLORO-6A,9-DIFLUORO-11\u00df,17,21-TRIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "RHQJBSYFEXTDNK-JKGZCGFNSA-N", "inchi": "InChI=1/C24H29ClF2O6/c1-11-5-13-14-6-17(26)15-7-18(29)16(25)8-21(15,3)23(14,27)19(30)9-22(13,4)24(11,32)20(31)10-33-12(2)28/h7-8,11,13-14,17,19,30,32H,5-6,9-10H2,1-4H3", "smiles": "O=C1C=C2C(F)CC3C4CC(C)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C3(F)C2(C=C1Cl)C"}, {"compound_id": 3225263, "pref_name": "BENZENESULFONIC ACID, 4-METHYL-, 2-(AMINOCARBONYL)HYDRAZIDE", "inchikey": "VRFNYSYURHAPFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O3S/c1-6-2-4-7(5-3-6)15(13,14)11-10-8(9)12/h2-5,11H,1H3,(H3,9,10,12)", "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)N"}, {"compound_id": 3445974, "pref_name": "HEPTYL 2-AMINOBENZOATE", "inchikey": "ZQISIIMREGXNOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO2/c1-2-3-4-5-8-11-17-14(16)12-9-6-7-10-13(12)15/h6-7,9-10H,2-5,8,11,15H2,1H3", "smiles": "CCCCCCCOC(=O)c1ccccc1N"}, {"compound_id": 3432114, "pref_name": "2-(4-METHOXYPHENYL)ISOINDOLINE-1,3-DIONE ", "inchikey": "ZETLVSOYHDFNPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO3/c1-19-11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3", "smiles": "COc1ccc(cc1)N2C(=O)c3ccccc3C2=O"}, {"compound_id": 3228720, "pref_name": "NIFLUMIC ACID MET 45 -587", "inchikey": "GHCBYWPJJMFPOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24F3N3O11/c25-24(26,27)10-3-1-4-11(9-10)29-19-12(5-2-8-28-19)20(36)30-13(6-7-14(31)32)22(39)41-23-17(35)15(33)16(34)18(40-23)21(37)38/h1-5,8-9,13,15-18,23,33-35H,6-7H2,(H,28,29)(H,30,36)(H,31,32)(H,37,38)", "smiles": "FC(F)(c1cc(Nc2ncccc2C(NC(CCC(O)=O)C(OC3C(O)C(O)C(O)C(C(O)=O)O3)=O)=O)ccc1)F"}, {"compound_id": 3199188, "pref_name": "1,1',1'',1'''-[[(2-HYDROXYPROPYL)IMINO]BIS(ETHYLENENITRILO)]TETRAPROPAN-2-OL", "inchikey": "LWMWZNOCSCPBCH-UHFFFAOYSA-N", "inchi": "InChI=1/C19H43N3O5/c1-15(23)10-20(6-8-21(11-16(2)24)12-17(3)25)7-9-22(13-18(4)26)14-19(5)27/h15-19,23-27H,6-14H2,1-5H3", "smiles": "OC(C)CN(CCN(CC(O)C)CC(O)C)CCN(CC(O)C)CC(O)C"}, {"compound_id": 3255983, "pref_name": "C8-ALKYL 3 ETHYL SULFATE", "inchikey": "DGDYVSZAVAUINB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O7S/c1-2-3-4-5-6-7-8-18-9-10-19-11-12-20-13-14-21-22(15,16)17/h2-14H2,1H3,(H,15,16,17)", "smiles": "OS(OCCOCCOCCOCCCCCCCC)(=O)=O"}, {"compound_id": 3205517, "pref_name": "2-METHYLBUT-2-ENYL 2-METHYLBUTYRATE", "inchikey": "NLADHFLYQUEJGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5,9H,6-7H2,1-4H3", "smiles": "O=C(OCC(=CC)C)C(C)CC"}, {"compound_id": 3203090, "pref_name": "IODOACETAMIDE", "inchikey": "PGLTVOMIXTUURA-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4INO/c3-1-2(4)5/h1H2,(H2,4,5)", "smiles": "NC(=O)CI"}, {"compound_id": 3210147, "pref_name": "2-(3-METHOXYPHENOXY)BENZOIC ACID", "inchikey": "SYHDRSQBOSNTHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O4/c1-17-10-5-4-6-11(9-10)18-13-8-3-2-7-12(13)14(15)16/h2-9H,1H3,(H,15,16)", "smiles": "COc1cccc(Oc2c(cccc2)C(=O)O)c1"}, {"compound_id": 3260054, "pref_name": "1,1-SULFONYLBIS(2-CHLOROETHANE)", "inchikey": "LUYAMNYBNTVQJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8Cl2O2S/c5-1-3-9(7,8)4-2-6/h1-4H2", "smiles": "ClCC[S](=O)(=O)CCCl"}, {"compound_id": 3252077, "pref_name": "2-{4-[4-[4-FLUORO-6-(2-(2-VINYLSULFONYLETHOXY)ETHYLAMINO)-1,3,5-TRIAZIN-2-YLAMINO]PHENYLAZO]PHENYLAZO}NAPHTHALENE-4,6,8-TRISULFONIC ACID", "inchikey": "WBKXKDGAPWKMSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28FN9O12S4/c1-2-54(42,43)14-13-53-12-11-33-30-35-29(32)36-31(37-30)34-19-3-5-20(6-4-19)38-39-21-7-9-22(10-8-21)40-41-23-15-25-26(27(16-23)56(47,48)49)17-24(55(44,45)46)18-28(25)57(50,51)52/h2-10,15-18H,1,11-14H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,33,34,35,36,37)", "smiles": "OS(=O)(=O)c1cc(c2cc(cc(c2c1)S(O)(=O)=O)N=Nc1ccc(cc1)N=Nc1ccc(Nc2nc(F)nc(NCCOCCS(=O)(=O)C=C)n2)cc1)S(O)(=O)=O"}, {"compound_id": 3442149, "pref_name": "2'-HYDROXYETHYL-3-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]PROPANATE", "inchikey": "IDZQEDUCRLCPCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN5O5/c1-3-23(11-14-4-5-16(19)20-10-14)18-15(24(27)28)12-22(13-21(18)2)7-6-17(26)29-9-8-25/h4-5,10,25H,3,6-9,11-13H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCC(=O)OCCO)CN2C)[N+](=O)[O-]"}, {"compound_id": 3225179, "pref_name": "FUMARATOCHROMIUM(III) NITRATE", "inchikey": "IFEAFZNULQCEHN-SEPHDYHBSA-L", "inchi": "InChI=1S/C4H4O4.Cr.NO3/c5-3(6)1-2-4(7)8;;2-1(3)4/h1-2H,(H,5,6)(H,7,8);;/q;+3;-1/p-2/b2-1+;;", "smiles": "[Cr+3].[O-][N+]([O-])=O.[O-]C(=O)C=CC([O-])=O"}, {"compound_id": 3229172, "pref_name": "3-(7-AMINO-5-ETHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-6-YL)PROPANOIC ACID", "inchikey": "CUHDQSTVPYOOSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N5O2/c1-2-7-6(3-4-8(16)17)9(11)15-10(14-7)12-5-13-15/h5H,2-4,11H2,1H3,(H,16,17)", "smiles": "O=C(O)CCc1c(N)n2ncnc2nc1CC"}, {"compound_id": 3437494, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(2-CHLORO,4-NITROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "SBIIHMMPIDTZAN-QNEJGDQOSA-N", "inchi": "InChI=1S/C28H23Cl2N5O4/c1-39-22-10-7-18(8-11-22)23-17-26(36)34(20-6-4-5-19(29)15-20)28(33-13-2-3-14-33)27(23)32-31-25-12-9-21(35(37)38)16-24(25)30/h4-12,15-17H,2-3,13-14H2,1H3/b32-31+", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2N=Nc3ccc(cc3Cl)[N+](=O)[O-])N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3436842, "pref_name": "9-(BIPHENYL-4-YL)-N-HYDROXY-9-(HYDROXYIMINO)NONANAMIDE", "inchikey": "QOQZEDQLRUTJPP-LSDHQDQOSA-N", "inchi": "InChI=1S/C21H26N2O3/c24-21(23-26)12-8-3-1-2-7-11-20(22-25)19-15-13-18(14-16-19)17-9-5-4-6-10-17/h4-6,9-10,13-16,25-26H,1-3,7-8,11-12H2,(H,23,24)/b22-20+", "smiles": "ONC(=O)CCCCCCC\\C(=N/O)\\c1ccc(cc1)c2ccccc2"}, {"compound_id": 3216354, "pref_name": "BENZENAMINE, 2-CHLORO-5-METHYL-", "inchikey": "HPSCXFOQUFPEPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN/c1-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3", "smiles": "Cc1ccc(Cl)c(N)c1"}, {"compound_id": 3197592, "pref_name": "DOCOSAHEXAENOIC ACID", "inchikey": "MBMBGCFOFBJSGT-CHRIZAQASA-N", "inchi": "InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3+,7-6+,10-9+,13-12-,16-15+,19-18+", "smiles": "CCC=CCC=CCC=CCC=C/C/C=C/C/C=C/CCC(O)=O"}, {"compound_id": 3215427, "pref_name": "1-HEXYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "HFSWPCFMUVLFTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2O2/c1-2-3-4-5-6-11-7-8(12)10-9(11)13/h2-7H2,1H3,(H,10,12,13)", "smiles": "CCCCCCN1CC(=O)NC1=O"}, {"compound_id": 3452614, "pref_name": "5-CHLORO-2-{2-METHYL-4-[1-(4-NITRO-BENZENESULFONYL)-2-OXO-5-TRIFLUOROMETHOXY-1,2-DIHYDRO-INDOL-3-YLIDENEAMINO]-PHENYL}-ISOINDOLE-1,3-DIONE", "inchikey": "YFCUQIPTGCBWCI-JYUHDHNASA-N", "inchi": "InChI=1S/C30H16ClF3N4O8S/c1-15-12-17(3-10-24(15)36-27(39)21-9-2-16(31)13-22(21)28(36)40)35-26-23-14-19(46-30(32,33)34)6-11-25(23)37(29(26)41)47(44,45)20-7-4-18(5-8-20)38(42)43/h2-14H,1H3/b35-26-", "smiles": "Cc1cc(ccc1N2C(=O)c3ccc(Cl)cc3C2=O)\\N=C\\4/C(=O)N(c5ccc(OC(F)(F)F)cc45)S(=O)(=O)c6ccc(cc6)[N+](=O)[O-]"}, {"compound_id": 3238727, "pref_name": "1-ACETYL-2-THIOUREA", "inchikey": "IPCRBOOJBPETMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N2OS/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)", "smiles": "CC(=O)NC(=S)N"}, {"compound_id": 3199426, "pref_name": "1,3-DICHLORO-2-FLUORO-5-NITROBENZENE", "inchikey": "VMAATSFMXSMKPG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2Cl2FNO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H", "smiles": "O=[N+]([O-])C1=CC(Cl)=C(F)C(Cl)=C1"}, {"compound_id": 3195022, "pref_name": "2,12-DIBROMOCYCLODODECANONE", "inchikey": "CLAFKWVRFMBEBC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20Br2O/c13-10-8-6-4-2-1-3-5-7-9-11(14)12(10)15/h10-11H,1-9H2", "smiles": "O=C1C(Br)CCCCCCCCCC1Br"}, {"compound_id": 3445584, "pref_name": "PHENYL(PIPERIDIN-1-YL)METHANETHIONE", "inchikey": "VAKVXOSNJMACTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NS/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2", "smiles": "S=C(N1CCCCC1)c2ccccc2"}, {"compound_id": 3223993, "pref_name": "(2'R,2''AS,5'R,5''AS,7''R,8''AR,8''BR)-2''A,5''A,7''-TRIMETHYL-3'',4'',5'',5''A,7'',8'',8''A,8''B-OCTAHYDRO-2H-DISPIRO[FURAN-3,2'-OXOLANE-5',6''-NAPHTHO[1,8-BC]FURAN]-2''(2''AH)-ONE (PREMARRUBIIN)", "inchikey": "OQLCWZJEAYGVQE-TXWGWWACSA-N", "inchi": "InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19-,20-/m1/s1", "smiles": "C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C"}, {"compound_id": 3215332, "pref_name": "METHYLDIPROPYL[2-[(9H-XANTHEN-9-YLCARBONYL)OXY]ETHYL]AMMONIUM HYDROXIDE", "inchikey": "OQBAQVHOUQXAEP-UHFFFAOYSA-M", "inchi": "InChI=1/C23H30NO3.H2O/c1-4-14-24(3,15-5-2)16-17-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,22H,4-5,14-17H2,1-3H3;1H2/q+1;/p-1", "smiles": "[OH-].O=C(OCC[N+](C)(CCC)CCC)C1C=2C=CC=CC2OC=3C=CC=CC31"}, {"compound_id": 3254552, "pref_name": "BIS(BENZOATE-O)(2-PROPANOLATO)ALUMINUM", "inchikey": "TZPOMCMYQHNEJQ-UHFFFAOYSA-L", "inchi": "InChI=1S/2C7H6O2.C3H7O.Al/c2*8-7(9)6-4-2-1-3-5-6;1-3(2)4;/h2*1-5H,(H,8,9);3H,1-2H3;/q;;-1;+3/p-2", "smiles": "CC(C)[O-].C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Al+3]"}, {"compound_id": 3450263, "pref_name": "4-(3-METHOXYPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "SFKNHRRIFPBYTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c1-17-13-7-4-6-11(9-13)15-14-8-3-2-5-12(14)10-18-16-15/h2-9H,10H2,1H3", "smiles": "COc1cccc(c1)C2=NOCc3ccccc23"}, {"compound_id": 3447103, "pref_name": "ITOL A-14-O-BETA-D-GLUCOPYRANOSIDE", "inchikey": "RTHGNAWUIDHPTI-UYHSKGTMSA-N", "inchi": "InChI=1S/C26H42O11/c1-10(2)25(33)19(36-20-16(30)15(29)14(28)12(8-27)35-20)17-21(4)9-24(32)22(25,5)26(17,34)18(37-24)13-11(3)6-7-23(13,21)31/h10-20,27-34H,6-9H2,1-5H3/t11-,12-,13+,14-,15+,16-,17+,18-,19-,20+,21-,22+,23-,24+,25-,26-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@]4(C)C[C@]5(O)O[C@H]([C@@H]6[C@H](C)CC[C@]46O)[C@@]3(O)[C@]15C"}, {"compound_id": 3208266, "pref_name": "DPBA", "inchikey": "YZGSVMSBMWCJSA-MRVPVSSYSA-N", "inchi": "InChI=1S/C9H11ClN4O/c10-7-2-1-6(3-12-7)5-14-8(15)4-13-9(14)11/h1-3,8,15H,4-5H2,(H2,11,13)", "smiles": "OC1CNC(=N)N1Cc1ccc(Cl)nc1"}, {"compound_id": 3234533, "pref_name": "3-A,6-A-DIHYDROXY-5-\u00c3\u0178-CHOLAN-24-OIC ACID", "inchikey": "DGABKXLVXPYZII-SIBKNCMHSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C"}, {"compound_id": 3434438, "pref_name": "CARABRYL ALPHA-NAPHTHYLCARBOXYLATE", "inchikey": "HLPXOCLCSAPGPO-MTRMBMJNSA-N", "inchi": "InChI=1S/C26H28O4/c1-15(29-25(28)19-10-6-8-17-7-4-5-9-18(17)19)11-12-21-22-13-20-16(2)24(27)30-23(20)14-26(21,22)3/h4-10,15,20-23H,2,11-14H2,1,3H3/t15?,20-,21?,22+,23-,26-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4cccc5ccccc45"}, {"compound_id": 3195881, "pref_name": "DISODIUM 4-(BENZOYLAMINO)-5-HYDROXY-6-[(M-TOLYL)AZO]NAPHTHALENE-1,7-DISULPHONATE", "inchikey": "VZAROUVOFRCLMS-UHFFFAOYSA-L", "inchi": "InChI=1/C24H19N3O8S2.2Na/c1-14-6-5-9-16(12-14)26-27-22-20(37(33,34)35)13-17-19(36(30,31)32)11-10-18(21(17)23(22)28)25-24(29)15-7-3-2-4-8-15;;/h2-13,28H,1H3,(H,25,29)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C=2C=C(C(N=NC3=CC=CC(=C3)C)=C(O)C12)S(=O)(=O)[O-])S(=O)(=O)[O-])C=4C=CC=CC4"}, {"compound_id": 3243763, "pref_name": "2,3,4,5-TETRAFLUORO-6-NITRO-BENZOIC ACID", "inchikey": "JQGBMYKEWLSLCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7HF4NO4/c8-2-1(7(13)14)6(12(15)16)5(11)4(10)3(2)9/h(H,13,14)", "smiles": "[O-]C(=O)c1c(F)c(F)c(F)c(F)c1[N+]([O-])=O"}, {"compound_id": 3226310, "pref_name": "N,N''-(IMINOETHYLENE)DIUREA", "inchikey": "QZFZMOICRGKJNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N5O2/c7-5(12)10-3-1-9-2-4-11-6(8)13/h9H,1-4H2,(H3,7,10,12)(H3,8,11,13)", "smiles": "NC(=O)NCCNCCNC(=O)N"}, {"compound_id": 3122878, "pref_name": "TOFA", "inchikey": "CZRCFAOMWRAFIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-15-14-17(23-18)19(20)21/h14-15H,2-13,16H2,1H3,(H,20,21)", "smiles": "CCCCCCCCCCCCCCOc1ccc(C(=O)O)o1"}, {"compound_id": 3443622, "pref_name": "4-(6-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,4,7,8-TETRAHYDROQUINAZOLINE-2,5(1H,6H)-DIONE", "inchikey": "XQJDEYYXCIJJNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O3/c1-9-5-6-12-10(7-9)8-11(17(23)19-12)16-15-13(20-18(24)21-16)3-2-4-14(15)22/h5-8,16H,2-4H2,1H3,(H,19,23)(H2,20,21,24)", "smiles": "Cc1ccc2NC(=O)C(=Cc2c1)C3NC(=O)NC4=C3C(=O)CCC4"}, {"compound_id": 3222736, "pref_name": "PRYNACHLOR", "inchikey": "DGPBHERUGBOSFZ-UHFFFAOYNA-N", "inchi": "InChI=1S/C12H12ClNO/c1-3-10(2)14(12(15)9-13)11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3/t10-/m0/s1", "smiles": "CC(C#C)N(C(=O)CCl)c1ccccc1"}, {"compound_id": 3201786, "pref_name": "UNDECAFLUORO(1,1,1,2,3,3,3-HEPTAFLUOROPROPAN-2-YL)CYCLOHEXANE", "inchikey": "OXQHQHZMHCGTFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9F18/c10-1(2(11,8(22,23)24)9(25,26)27)3(12,13)5(16,17)7(20,21)6(18,19)4(1,14)15", "smiles": "FC(F)(F)C(F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3261089, "pref_name": "1-BUTANONE, 1-(4-HYDROXYPHENYL)-", "inchikey": "GFBLPULLSAPXDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,11H,2-3H2,1H3", "smiles": "CCCC(=O)c1ccc(O)cc1"}, {"compound_id": 2124620, "pref_name": "METHDILAZINE HYDROCHLORIDE", "inchikey": "IEISBKIVLDXSMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2S.ClH/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20;/h2-9,14H,10-13H2,1H3;1H", "smiles": "CN1CCC(CN2c3ccccc3Sc3ccccc32)C1.Cl"}, {"compound_id": 3196443, "pref_name": "ETHYL 2-CYANO-3-OXOBUTANOATE", "inchikey": "NWOKVFOTWMZMHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h6H,3H2,1-2H3", "smiles": "CCOC(=O)C(C#N)C(C)=O"}, {"compound_id": 3196163, "pref_name": "CHROME ALUM", "inchikey": "ZFVHBEKVAITXHW-UHFFFAOYSA-J", "inchi": "InChI=1S/Cr.K.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;;2*(H2,1,2,3,4);12*1H2/q+3;+1;;;;;;;;;;;;;;/p-4", "smiles": "O.O.O.O.O.O.O.O.O.O.O.O.[K+].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O"}, {"compound_id": 3235022, "pref_name": "DIFUNONE", "inchikey": "GWZYSXKZOOVIDP-XFXZXTDPSA-N", "inchi": "InChI=1S/C14H12N2O2/c1-16(2)9-12-13(10-6-4-3-5-7-10)11(8-15)14(17)18-12/h3-7,9H,1-2H3/b12-9-", "smiles": "CN(C)/C=C/1OC(=O)C(=C1c2ccccc2)C#N"}, {"compound_id": 3217492, "pref_name": "PERFLUOROBUTANESULFONIC ANHYDRIDE", "inchikey": "QKIHLPFZYGFMDK-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C30H50O4/c1-25(2)19-13-9-5-7-11-17-23-33-29(31)27-21-15-16-22-28(27)30(32)34-24-18-12-8-6-10-14-20-26(3)4/h15-16,21-22,25-26H,5-14,17-20,23-24H2,1-4H3", "smiles": "CC(C)CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC(C)C"}, {"compound_id": 3194493, "pref_name": "BCME", "inchikey": "NYVDNVCZHTXXMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO2/c1-3-4-5-7-6(8)9-2/h3-5H2,1-2H3,(H,7,8)", "smiles": "CCCCNC(=O)OC"}, {"compound_id": 3220903, "pref_name": "TP_7387", "inchikey": "JLXUTRMQQFSHIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H27NO4/c1-4-31(21-12-9-19(2)10-13-21)22-14-15-25-28(18-22)35-27-16-11-20(3)17-26(27)30(25,34)24-8-6-5-7-23(24)29(32)33/h5-18,34H,4H2,1-3H3,(H,32,33)", "smiles": "CCN(c1ccc(C)cc1)c1ccc2c(Oc3ccc(C)cc3C2(O)c2ccccc2C(O)=O)c1"}, {"compound_id": 3451946, "pref_name": "2-{N,N-BIS(2'-CHLOROETHYL)}AMINOACETAMIDO-4'-CHLORO-5-NITROBENZOPHENONE", "inchikey": "VWXDADBWBNLOFE-UHFFFAOYSA-N", "inchi": 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"pref_name": "CARPROFEN", "inchikey": "PUXBGTOOZJQSKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)", "smiles": "CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12"}, {"compound_id": 2323699, "pref_name": "PLUMBAGIN", "inchikey": "VCMMXZQDRFWYSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3", "smiles": "CC1=CC(=O)c2c(O)cccc2C1=O"}, {"compound_id": 3450816, "pref_name": "6-ISOPROPYL-2-METHOXY-4H-BENZO[1,3,2]DIOXAPHOSPHININE 2-SULFIDE", "inchikey": "YXOCRZRMAHAZPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15O3PS/c1-8(2)9-4-5-11-10(6-9)7-13-15(16,12-3)14-11/h4-6,8H,7H2,1-3H3", "smiles": "COP1(=S)OCc2cc(ccc2O1)C(C)C"}, {"compound_id": 3215075, "pref_name": "1,3,3-TRIMETHYL-2-[[METHYL(4-PHENOXYPHENYL)HYDRAZONO]METHYL]-3H-INDOLIUM CHLORIDE", "inchikey": "KZMQAMBZFIAEHN-UHFFFAOYSA-M", "inchi": "InChI=1/C25H26N3O.ClH/c1-25(2)22-12-8-9-13-23(22)27(3)24(25)18-26-28(4)19-14-16-21(17-15-19)29-20-10-6-5-7-11-20;/h5-18H,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].N(=CC1=[N+](C=2C=CC=CC2C1(C)C)C)N(C3=CC=C(OC=4C=CC=CC4)C=C3)C"}, {"compound_id": 3440894, "pref_name": "METHYL 3-CHLORO-2-(5-METHOXY-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDO)BENZOATE", "inchikey": "NQEJFIHDFYIORP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN5O5S/c1-24-10-6-7-20-13(16-10)17-14(18-20)26(22,23)19-11-8(12(21)25-2)4-3-5-9(11)15/h3-7,19H,1-2H3", "smiles": "COC(=O)c1cccc(Cl)c1NS(=O)(=O)c2nc3nc(OC)ccn3n2"}, {"compound_id": 3194612, "pref_name": "MORFOREX", "inchikey": "ISEKMORYCCULAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O/c1-14(13-15-5-3-2-4-6-15)16-7-8-17-9-11-18-12-10-17/h2-6,14,16H,7-13H2,1H3", "smiles": "CC(Cc1ccccc1)NCCN2CCOCC2"}, {"compound_id": 3455650, "pref_name": "2-(2,3-DICHLORO-4-(TRIFLUOROMETHOXY)PHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "RMDGZRWZJOOLED-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H5Cl2F5N2O2S/c16-11-8(4-5-9(12(11)17)26-15(20,21)22)24-14(25)23-13(27-24)10-6(18)2-1-3-7(10)19/h1-5H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3ccc(OC(F)(F)F)c(Cl)c3Cl"}, {"compound_id": 3205173, "pref_name": "BENZALDEHYDE, 3-BROMO-4-HYDROXY-", "inchikey": "UOTMHAOCAJROQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H", "smiles": "Oc1c(Br)cc(C=O)cc1"}, {"compound_id": 3228548, "pref_name": "6-CHLORO-5-METHOXYPYRIMIDIN-4-AMINE", "inchikey": "AAJZJNHQPBMCFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6ClN3O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3,(H2,7,8,9)", "smiles": "COc1c(Cl)ncnc1N"}, {"compound_id": 3432231, "pref_name": "DIMETHOATE", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)", "smiles": "CNC(=O)CSP(=S)(OC)OC"}, {"compound_id": 3238335, "pref_name": "2,8-DIHYDROXYQUINOLINE", "inchikey": "ZXZKYYHTWHJHFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)", "smiles": "Oc1cccc2c1[nH]c(=O)cc2"}, {"compound_id": 3196281, "pref_name": "3-PHENYLBUTYRALDEHYDE", "inchikey": "MYHGOWDLVRDUFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3", "smiles": "CC(CC=O)c1ccccc1"}, {"compound_id": 3215527, "pref_name": "ETHANOL, 2-(METHYLNITRAMINO)-, NITRATE (ESTER) (8CI)", "inchikey": "XYKVWCZODOKFIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7N3O5/c1-4(5(7)8)2-3-11-6(9)10/h2-3H2,1H3", "smiles": "CN(CCO[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3248713, "pref_name": "3-HYDROXY-5-[2-(3-HYDROXY-4-METHOXYPHENYL)VINYL]PHENYL-\u00df-D-GLUCOPYRANOSIDE", "inchikey": "YGNYWGBZKLQLDD-DXKBKAGUSA-N", "inchi": "InChI=1/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-20-19(26)18(25)17(10-22)30-21(20)27/h2-9,17-27H,10H2,1H3", "smiles": "OC=1C=C(OC2C(O)OC(CO)C(O)C2O)C=C(C=CC3=CC=C(OC)C(O)=C3)C1"}, {"compound_id": 3447161, "pref_name": "N-SEC-BUTYL-4-CHLORO-N-(4-CHLOROBENZYL)PENT-2-ENAMIDE ", "inchikey": "LMFCAZATYPYNRB-BJMVGYQFSA-N", "inchi": "InChI=1S/C16H21Cl2NO/c1-4-13(3)19(16(20)10-5-12(2)17)11-14-6-8-15(18)9-7-14/h5-10,12-13H,4,11H2,1-3H3/b10-5+", "smiles": "CCC(C)N(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3200323, "pref_name": "SEVITROPIUM MESILATE", "inchikey": "VMIKXEZBKRRAJD-CCCJQAEPSA-N", "inchi": "InChI=1S/C23H26NO2S/c1-24(2)18-11-15(12-19(24)23-22(18)26-23)25-21-16-8-4-3-7-14(16)13-27-20-10-6-5-9-17(20)21/h3-10,15,18-19,21-23H,11-13H2,1-2H3/q+1/t15?,18?,19?,21?,22-,23+", "smiles": "C[N+]1(C)C2CC(CC1[C@H]3O[C@@H]23)OC4c5ccccc5CSc6ccccc46.C[S]([O-])(=O)=O"}, {"compound_id": 3426912, "pref_name": "2'-CYANO-2,3,4,4'-TETRAMETHOXY-1,1'-BIPHENYL", "inchikey": "GVDLHOZBGFAALZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO4/c1-19-12-5-6-13(11(9-12)10-18)14-7-8-15(20-2)17(22-4)16(14)21-3/h5-9H,1-4H3", "smiles": "COc1ccc(c(c1)C#N)c2ccc(OC)c(OC)c2OC"}, {"compound_id": 3234772, "pref_name": "3-BROMO-O-TOLUIDINE", "inchikey": "IILVSKMKMOJHMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8BrN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3", "smiles": "Cc1c(Br)cccc1N"}, {"compound_id": 3209113, "pref_name": "L-CYSTEINAMIDE, D-PHENYLALANYL-L-CYSTEINYL-L-PHENYLALANYL-D-TRYPTOPHYL-L-LYSYL-L-THREONYL-N-[(1R,2R)-2-HYDROXY-1-(HYDROXYMETHYL)PROPYL]-, CYCLIC (2.FWDARW.7)-DISULFIDE, ACETATE (1:1)", "inchikey": "DEQANNDTNATYII-OLNBODJMSA-N", "inchi": "InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29?,34?,36?,37?,38?,39-,40?,41?,42?/m1/s1", "smiles": "C[C@@H](O)[C@@H](CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc3ccccc3)C(=O)NC(Cc4c[nH]c5ccccc45)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1.CC(O)=O.CC(O)=O"}, {"compound_id": 3245499, "pref_name": "CEDRYL ACETATE", "inchikey": "HQKQRXZEXPXXIG-DTWJZALFSA-N", "inchi": "InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1", "smiles": "C[C@@H]1CC[C@H]2C(C)(C)C3CC12CCC3(C)OC(C)=O"}, {"compound_id": 3249139, "pref_name": "N,N-DIETHYLPHENYLACETAMIDE", "inchikey": "UXDAWVUDZLBBAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3", "smiles": "CCN(CC)C(=O)Cc1ccccc1"}, {"compound_id": 3452118, "pref_name": "4-TERT-BUTYLPHENYL 1-BENZYL-5-(4-METHYLPHENYL)-1HPYRAZOLE-3-CARBOXYLATE", "inchikey": "HWYMQUCPSNBTSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N2O2/c1-20-10-12-22(13-11-20)26-18-25(29-30(26)19-21-8-6-5-7-9-21)27(31)32-24-16-14-23(15-17-24)28(2,3)4/h5-18H,19H2,1-4H3", "smiles": "Cc1ccc(cc1)c2cc(nn2Cc3ccccc3)C(=O)Oc4ccc(cc4)C(C)(C)C"}, {"compound_id": 3209956, "pref_name": "DIHYDROXANTHIN", "inchikey": "DRIFKICRBBDVPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1,3H,(H2,8,9,10,11)", "smiles": "N2C(C1=NC=NC1NC2=O)=O"}, {"compound_id": 3223670, "pref_name": "2,2'-(OXYDIMETHANEDIYL)BIS(2-ETHYLPROPANE-1,3-DIOL)", "inchikey": "WMYINDVYGQKYMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O5/c1-3-11(5-13,6-14)9-17-10-12(4-2,7-15)8-16/h13-16H,3-10H2,1-2H3", "smiles": "CCC(CO)(CO)COCC(CC)(CO)CO"}, {"compound_id": 3444139, "pref_name": "(3R,4S,5R)-2-(HYDROXYMETHYL)-6-(((S)-4-(PROP-1-EN-2-YL)CYCLOHEX-1-ENYL)METHOXY)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL", "inchikey": "YUTAFQVKXLDYFG-CKGOBZJJSA-N", "inchi": "InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3/t11-,12?,13+,14+,15-,16?/m1/s1", "smiles": "CC(=C)[C@H]1CCC(=CC1)COC2OC(CO)[C@H](O)[C@H](O)[C@H]2O"}, {"compound_id": 3228738, "pref_name": "3-ETHOXY-3-OXO-2-[(THIOPHEN-2-YL)METHYL]PROPANOIC ACID", "inchikey": "PMJNEQWWZRSFCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4S/c1-2-14-10(13)8(9(11)12)6-7-4-3-5-15-7/h3-5,8H,2,6H2,1H3,(H,11,12)", "smiles": "CCOC(=O)C(Cc1cccs1)C(O)=O"}, {"compound_id": 3209938, "pref_name": "HEXAHYDRO-6,6,6A-TRIMETHYL-2H-CYCLOPENTA[B]FURAN-2-ONE", "inchikey": "RZQMMUGEFLGWFB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-9(2)5-4-7-6-8(11)12-10(7,9)3/h7H,4-6H2,1-3H3", "smiles": "O=C1OC2(C)C(C1)CCC2(C)C"}, {"compound_id": 3428103, "pref_name": "GW7845", "inchikey": "KEGOAFNIGUBYHZ-SANMLTNESA-N", "inchi": "InChI=1S/C29H28N2O6/c1-19-24(31-27(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-26(28(32)33)30-25-11-7-6-10-23(25)29(34)35-2/h3-15,26,30H,16-18H2,1-2H3,(H,32,33)/t26-/m0/s1", "smiles": "COC(=O)c1ccccc1N[C@@H](Cc2ccc(OCCc3nc(oc3C)c4ccccc4)cc2)C(=O)O"}, {"compound_id": 3230755, "pref_name": "DICHLOROMETHOXYDIBENZOFURAN", "inchikey": "LGSCWOPNJXNRNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2O2/c14-13(15)17-11-7-3-6-10-12(11)8-4-1-2-5-9(8)16-10/h1-7,13H", "smiles": "ClC(Cl)OC1=C2C(OC3=CC=CC=C23)=CC=C1"}, {"compound_id": 3198687, "pref_name": "OCTAHYDRO-5,5-DIMETHYLNAPHTHALENE-2-METHANOL", "inchikey": "VATBSXZGHZDFOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-13(2)7-3-4-11-8-10(9-14)5-6-12(11)13/h10,14H,3-9H2,1-2H3", "smiles": "CC1(C)CCCC2=C1CCC(CO)C2"}, {"compound_id": 3436977, "pref_name": "1-(4-(4-METHOXYPHENYL)THIAZOL-2-YL)-3-METHYL-4-(3-METHYLISOXAZOL-5-YL)-1H-PYRAZOL-5OL", "inchikey": "FOOAOCLTDOSVPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O3S/c1-10-8-15(25-21-10)16-11(2)20-22(17(16)23)18-19-14(9-26-18)12-4-6-13(24-3)7-5-12/h4-9,23H,1-3H3", "smiles": "COc1ccc(cc1)c2csc(n2)n3nc(C)c(c3O)c4onc(C)c4"}, {"compound_id": 3223639, "pref_name": "LITHIUM OXIDE", "inchikey": "XZIUWXMPQBQHMC-UHFFFAOYSA-N", "inchi": "InChI=1S/2Li.O", "smiles": "[Li]O[Li]"}, {"compound_id": 3245796, "pref_name": "15-HYDROXY-3-DEHYDRO-DESOXY-FRUCTICIN", "inchikey": "XSGLXNFQZZURPT-QDAPBDSISA-N", "inchi": "InChI=1S/C20H26O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h5-8,15-17,19,21,24-25H,3,9-10H2,1-2,4H3/b7-6+,11-5-,13-8-/t15-,16-,17+,19?,20+/m1/s1", "smiles": "C/C=C(/C)C(=O)O[C@@H]1C[C@@](/C=C/C(=O)/C(=C[C@@H]2[C@@H]1C(=C)C(O2)O)/CO)(C)O"}, {"compound_id": 3221377, "pref_name": "BERMOPROFEN", "inchikey": "REHLODZXMGOGQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O4/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11H,9H2,1-2H3,(H,20,21)", "smiles": "CC(C(O)=O)c1ccc2Oc3ccc(C)cc3CC(=O)c2c1"}, {"compound_id": 3443674, "pref_name": "3-(3-(PIPERIDIN-1-YL)PROPYL)-6-PROPYLBENZO[D]THIAZOL-2(3H)-ONE", "inchikey": "JULHONYPGIHKQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N2OS/c1-2-7-15-8-9-16-17(14-15)22-18(21)20(16)13-6-12-19-10-4-3-5-11-19/h8-9,14H,2-7,10-13H2,1H3", "smiles": "CCCc1ccc2N(CCCN3CCCCC3)C(=O)Sc2c1"}, {"compound_id": 3207597, "pref_name": "1,1,3-TRIMETHOXY-BUTANE", "inchikey": "OMAKZNALRADTRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O3/c1-6(8-2)5-7(9-3)10-4/h6-7H,5H2,1-4H3", "smiles": "COC(C)CC(OC)OC"}, {"compound_id": 3458623, "pref_name": "3,5-BIS((6-METHOXYPYRIDIN-3-YL)METHYLENE)PIPERIDIN-4-ONE", "inchikey": "QPDMSISWIKFFSI-BGPOSVGRSA-N", "inchi": "InChI=1S/C19H19N3O3/c1-24-17-5-3-13(9-21-17)7-15-11-20-12-16(19(15)23)8-14-4-6-18(25-2)22-10-14/h3-10,20H,11-12H2,1-2H3/b15-7+,16-8+", "smiles": "COc1ccc(\\C=C\\2/CNC\\C(=C/c3ccc(OC)nc3)\\C2=O)cn1"}, {"compound_id": 3261953, "pref_name": "TESTOSTERONE SULFATE", "inchikey": "WAQBISPOEAOCOG-DYKIIFRCSA-N", "inchi": "InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=CC(=O)CC[C@]34C"}, {"compound_id": 3224406, "pref_name": "NSC 336628", "inchikey": "JARCFMKMOFFIGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N3O3S/c15-8(12-6-4-2-1-3-5-6)7-9(16)13-11(18)14-10(7)17/h1-5,7H,(H,12,15)(H2,13,14,16,17,18)", "smiles": "OC1=C(C(=O)NC(=S)N1)C(=O)Nc2ccccc2"}, {"compound_id": 3209740, "pref_name": "BIS(2-FLUORO-2,2-DINITROETHYL) ADIPATE", "inchikey": "KYXDFXJLIZHHHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12F2N4O12/c11-9(13(19)20,14(21)22)5-27-7(17)3-1-2-4-8(18)28-6-10(12,15(23)24)16(25)26/h1-6H2", "smiles": "[O-][N+](=O)C(F)(COC(=O)CCCCC(=O)OCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3260500, "pref_name": "3,6-BIS(BROMOMETHYL)-1,2,4,5-TETRABROMOBENZENE", "inchikey": "OXPRYRDKGWKGSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Br6/c9-1-3-5(11)7(13)4(2-10)8(14)6(3)12/h1-2H2", "smiles": "BrCc1c(Br)c(Br)c(CBr)c(Br)c1Br"}, {"compound_id": 3222101, "pref_name": "BENZENESULFONIC ACID, 4-ARSENOSO-, SODIUM SALT", "inchikey": "HQEGGZBZHDBIEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5AsO4S/c8-7-5-1-3-6(4-2-5)12(9,10)11/h1-4H,(H,9,10,11)", "smiles": "[Na+].[O-][S](=O)(=O)c1ccc(cc1)[As]=O"}, {"compound_id": 3204938, "pref_name": "ORMAPLATIN", "inchikey": "VPOCYEOOFRNHNL-RQDPQJJXSA-J", "inchi": "InChI=1S/C6H14N2.4ClH.Pt/c7-5-3-1-2-4-6(5)8;;;;;/h5-6H,1-4,7-8H2;4*1H;/q;;;;;+4/p-4/t5-,6-;;;;;/m1...../s1", "smiles": "[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]1(Cl)(Cl)(Cl)Cl"}, {"compound_id": 3221476, "pref_name": "POTASSIUM 3-SULPHONATOPROPYL 3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)PROPIONATE", "inchikey": "NWVSKTMYVSTIIO-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H32O6S/c1-19(2,3)15-12-14(13-16(18(15)22)20(4,5)6)8-9-17(21)26-10-7-11-27(23,24)25/h12-13,22H,7-11H2,1-6H3,(H,23,24,25)", "smiles": "[K+].CC(C)(C)C1=CC(CCC(=O)OCCCS([O-])(=O)=O)=CC(=C1O)C(C)(C)C"}, {"compound_id": 3261592, "pref_name": "PROPANE, 2-BROMO-2-METHYL-", "inchikey": "RKSOPLXZQNSWAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9Br/c1-4(2,3)5/h1-3H3", "smiles": "CC(C)(C)Br"}, {"compound_id": 3194756, "pref_name": "1-HEXANESULFONYL CHLORIDE, 3,3,4,4,5,5,6,6,6-NONAFLUORO-", "inchikey": "VKUQIBIIJYOHSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClF9O2S/c7-19(17,18)2-1-3(8,9)4(10,11)5(12,13)6(14,15)16/h1-2H2", "smiles": "C([S](Cl)(=O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3226752, "pref_name": "SPARTEIN-5-OL", "inchikey": "JMXNBIDTNISOTA-AICCOOGYSA-N", "inchi": "InChI=1S/C15H26N2O/c18-14-5-3-7-17-9-11-8-12(15(14)17)10-16-6-2-1-4-13(11)16/h11-15,18H,1-10H2/t11-,12+,13-,14-,15-/m0/s1", "smiles": "C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3[C@H](CCC4)O"}, {"compound_id": 2124641, "pref_name": "METHYLENE BLUE", "inchikey": "XQAXGZLFSSPBMK-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H18N3S.ClH.3H2O/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;1H;3*1H2/q+1;;;;/p-1", "smiles": "CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]"}, {"compound_id": 3231547, "pref_name": "1-METHYL-5-OXOPYRROLIDINE-2-ACETOHYDRAZIDE", "inchikey": "CGUACKQQJOZZGP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13N3O2/c1-10-5(2-3-7(10)12)4-6(11)9-8/h5H,2-4,8H2,1H3,(H,9,11)", "smiles": "O=C(NN)CC1N(C(=O)CC1)C"}, {"compound_id": 3218401, "pref_name": "3-FLUOROPHENYL ACETATE", "inchikey": "IAWZWMGUTKRLQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7FO2/c1-6(10)11-8-4-2-3-7(9)5-8/h2-5H,1H3", "smiles": "CC(=O)Oc1cccc(F)c1"}, {"compound_id": 3227100, "pref_name": "2-PHENYL-3-PROPYLPYRIDINE", "inchikey": "JWKHFQQTAFAOQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N/c1-2-7-12-10-6-11-15-14(12)13-8-4-3-5-9-13/h3-6,8-11H,2,7H2,1H3", "smiles": "CCCc1cccnc1c1ccccc1"}, {"compound_id": 3200712, "pref_name": "CYPENAMINE", "inchikey": "VNGYTYNUZHDMPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N/c12-11-8-4-7-10(11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8,12H2", "smiles": "NC1CCCC1c2ccccc2"}, {"compound_id": 3441832, "pref_name": "4-CHLORO-5-(1-(ETHYLSULFONYL)-1H-INDOL-3-YL)OXAZOLE", "inchikey": "ONICHRFYCYUAQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O3S/c1-2-20(17,18)16-7-10(12-13(14)15-8-19-12)9-5-3-4-6-11(9)16/h3-8H,2H2,1H3", "smiles": "CCS(=O)(=O)n1cc(c2ocnc2Cl)c3ccccc13"}, {"compound_id": 3435328, "pref_name": "(2,4-DICHLOROBENZYLIDENE)(2,4,5-TRICHLOROPHENYL)AMINE", "inchikey": "QILRFNKAXSULPV-KPSZGOFPSA-N", "inchi": "InChI=1S/C13H6Cl5N/c14-8-2-1-7(9(15)3-8)6-19-13-5-11(17)10(16)4-12(13)18/h1-6H/b19-6+", "smiles": "Clc1ccc(\\C=N\\c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1"}, {"compound_id": 3445562, "pref_name": "4-BROMO-N-PHENETHYLBENZOTHIOAMIDE", "inchikey": "PYIMJSOUEQKVIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14BrNS/c16-14-8-6-13(7-9-14)15(18)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)", "smiles": "Brc1ccc(cc1)C(=S)NCCc2ccccc2"}, {"compound_id": 3232156, "pref_name": "2,4-DIMETHOXYBENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "LTDJYIPBVOYGDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9N2O2.BF4/c1-11-6-3-4-7(10-9)8(5-6)12-2;2-1(3,4)5/h3-5H,1-2H3;/q+1;-1", "smiles": "N#[N+]C1=CC=C(OC)C=C1OC.F[B-](F)(F)F"}, {"compound_id": 3208119, "pref_name": "3-(4,5-DICHLORO-O-TOLYL)-4,5-DIHYDRO-1-(4-(VINYLSULPHONYL)PHENYL)-1H-PYRAZOLE", "inchikey": "KXTWAZOEZDTTHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2N2O2S/c1-3-25(23,24)14-6-4-13(5-7-14)22-9-8-18(21-22)15-11-17(20)16(19)10-12(15)2/h3-7,10-11H,1,8-9H2,2H3", "smiles": "Cc1c(cc(Cl)c(Cl)c1)C1=NN(CC1)c1ccc(cc1)S(=O)(=O)C=C"}, {"compound_id": 3239796, "pref_name": "3,5-DICHLORO-2-HYDROXYBENZENESULFONIC ACID", "inchikey": "LWKJNIMGNUTZOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2O4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,(H,10,11,12)", "smiles": "Oc1c(Cl)cc(Cl)cc1S(=O)(=O)[O-]"}, {"compound_id": 3211854, "pref_name": "AZIDOTRIETHYLSILANE", "inchikey": "MEGROZMJHSAQKL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15N3Si/c1-4-10(5-2,6-3)9-8-7/h4-6H2,1-3H3", "smiles": "[N-]=[N+]=N[Si](CC)(CC)CC"}, {"compound_id": 3444421, "pref_name": "(S)-METHYL 3-(4-HYDROXYPHENYL)-2-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ACETAMIDO)PROPANOATE", "inchikey": "UQQFMUKUCTVBBY-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H18N4O6/c1-10-17-8-15(20(24)25)19(10)9-14(22)18-13(16(23)26-2)7-11-3-5-12(21)6-4-11/h3-6,8,13,21H,7,9H2,1-2H3,(H,18,22)/t13-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn2c(C)ncc2[N+](=O)[O-]"}, {"compound_id": 3253969, "pref_name": "PYRIDINE, 2,3-DIMETHYL-4-NITRO-, 1-OXIDE", "inchikey": "CFMTVTYBZMKULI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4H,1-2H3", "smiles": "Cc1c(cc[n+]([O-])c1C)[N+](=O)[O-]"}, {"compound_id": 3251294, "pref_name": "4-FLUORO-2-NITROTOLUENE", "inchikey": "SKWTUNAAJNDEIK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3", "smiles": "O=[N+]([O-])C1=CC(F)=CC=C1C"}, {"compound_id": 3222755, "pref_name": "6-AMINO-2-BENZYLPYRIMIDIN-4-OL", "inchikey": "ZEMLOQIZGNSWCX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11N3O/c12-9-7-11(15)14-10(13-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,12,13,14,15)", "smiles": "OC=1N=C(N=C(N)C1)CC=2C=CC=CC2"}, {"compound_id": 3244971, "pref_name": "N-(2,2-DIETHOXYETHYL)PYRIDINE-2-METHYLAMINE", "inchikey": "INTMTQABLHWPSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O2/c1-3-15-12(16-4-2)10-13-9-11-7-5-6-8-14-11/h5-8,12-13H,3-4,9-10H2,1-2H3", "smiles": "CCOC(CNCc1ncccc1)OCC"}, {"compound_id": 3220139, "pref_name": "1,5-DIAMINO-2-[4-(2-ETHOXYETHOXY)PHENYL]-4,8-DIHYDROXYANTHRAQUINONE", "inchikey": "IHFFAAMKORYJQC-UHFFFAOYSA-N", "inchi": "InChI=1/C24H22N2O6/c1-2-31-9-10-32-13-5-3-12(4-6-13)14-11-17(28)20-21(22(14)26)24(30)19-16(27)8-7-15(25)18(19)23(20)29/h3-8,11,27-28H,2,9-10,25-26H2,1H3", "smiles": "O=C1C2=C(O)C=C(C=3C=CC(OCCOCC)=CC3)C(N)=C2C(=O)C=4C(O)=CC=C(N)C14"}, {"compound_id": 3258004, "pref_name": "1-[2-(3-METHYLBUTOXY)PHENETHYL]PYRROLIDINIUM CHLORIDE", "inchikey": "ORXAFIGJFPOTFS-UHFFFAOYSA-N", "inchi": "InChI=1/C17H27NO.ClH/c1-15(2)10-14-19-17-8-4-3-7-16(17)9-13-18-11-5-6-12-18;/h3-4,7-8,15H,5-6,9-14H2,1-2H3;1H", "smiles": "[Cl-].O(C=1C=CC=CC1CC[NH+]2CCCC2)CCC(C)C"}, {"compound_id": 3224015, "pref_name": "GERANYLGERANYL PYROPHOSPHATE", "inchikey": "OINNEUNVOZHBOX-QIRCYJPOSA-N", "inchi": "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+", "smiles": "CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C"}, {"compound_id": 3439036, "pref_name": "3-CARBAMOYL-1-ETHYLOXYCARBONYLMETHYL-PYRIDINIUM CHLORIDE", "inchikey": "SOBUSNJKSVVWQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3.ClH/c1-2-15-9(13)7-12-5-3-4-8(6-12)10(11)14;/h3-6H,2,7H2,1H3,(H-,11,14);1H", "smiles": "[Cl-].CCOC(=O)C[n+]1cccc(c1)C(=O)N"}, {"compound_id": 3227303, "pref_name": "1,4,7,10-TETRAOXACYCLODODECANE", "inchikey": "XQQZRZQVBFHBHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2", "smiles": "C1COCCOCCOCCO1"}, {"compound_id": 3449684, "pref_name": "3-DETIGLOYLISOSWIETEMAHONIN G", "inchikey": "VXGKLPCLRJEILZ-LWJYOGFISA-N", "inchi": "InChI=1S/C27H34O9/c1-24(2)18(17(29)23(32)33-5)26(4)13-6-8-25(3)14(10-15(28)35-21(25)12-7-9-34-11-12)27(13)22(36-27)16(19(24)30)20(26)31/h7,9,11,13-14,16-19,21-22,29-30H,6,8,10H2,1-5H3/t13-,14-,16-,17?,18+,19+,21+,22+,25-,26-,27-/m1/s1", "smiles": "COC(=O)C(O)[C@H]1C(C)(C)[C@@H](O)[C@H]2[C@@H]3O[C@@]34[C@H](CC[C@]5(C)[C@H]4CC(=O)O[C@H]5c6cocc6)[C@@]1(C)C2=O"}, {"compound_id": 2324261, "pref_name": "GLPG-0259", "inchikey": "YBFGSJUVEOYPIS-OALUTQOASA-N", "inchi": "InChI=1S/C24H26N8O2/c1-14(2)30-10-19-8-18(30)11-31(19)17-5-3-16(4-6-17)29-23-24-27-13-28-32(24)20(9-26-23)15-7-21(22(25)33)34-12-15/h3-7,9,12-14,18-19H,8,10-11H2,1-2H3,(H2,25,33)(H,26,29)/t18-,19-/m0/s1", "smiles": "CC(C)N1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(-c3coc(C(N)=O)c3)n3ncnc23)cc1"}, {"compound_id": 3433186, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(4-CHLORO-2-METHYLPHENOXY)ACETATE", "inchikey": "VDJCDLZXVZOQQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClO6P/c1-9-7-11(14)5-6-12(9)19-8-13(15)20-10(2)21(16,17-3)18-4/h5-7,10H,8H2,1-4H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1ccc(Cl)cc1C"}, {"compound_id": 3428362, "pref_name": "(E)-5-((1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-1H-IMIDAZOL-5-YL)METHYLENE)-1-BUTYLIMIDAZOLIDINE-2,4-DIONE ", "inchikey": "XEKDNMWGRDRXRS-KOEQRZSOSA-N", "inchi": "InChI=1S/C29H32N8O2/c1-3-5-11-26-30-18-22(17-25-28(38)31-29(39)36(25)16-6-4-2)37(26)19-20-12-14-21(15-13-20)23-9-7-8-10-24(23)27-32-34-35-33-27/h7-10,12-15,17-18H,3-6,11,16,19H2,1-2H3,(H,31,38,39)(H,32,33,34,35)/b25-17+", "smiles": "CCCCN1C(=O)NC(=O)/C/1=C\\c2cnc(CCCC)n2Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3260401, "pref_name": "2-METHYL(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTYL)CYCLOHEXAN-1-OL", "inchikey": "GLJXSTZAHNJDMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H30O/c1-12-7-5-6-9-17(12,18)14-11-13-8-10-16(14,4)15(13,2)3/h12-14,18H,5-11H2,1-4H3", "smiles": "CC1CCCCC1(O)C2CC3CCC2(C)C3(C)C"}, {"compound_id": 3428152, "pref_name": "SETHOXYDIM", "inchikey": "CSPPKDPQLUUTND-NBVRZTHBSA-N", "inchi": "InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/b18-14+", "smiles": "CCC\\C(=N/OCC)\\C1=C(O)CC(CC(C)SCC)CC1=O"}, {"compound_id": 3237172, "pref_name": "DISODIUM 7-(ACETYLAMINO)-3-[[4-[(4-CHLORO-2-SULPHONATOPHENYL)AZO]-2,5-DIMETHYLPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "HUWGGRICTGXHMF-UHFFFAOYSA-L", "inchi": "InChI=1/C26H22ClN5O8S2.2Na/c1-13-9-22(14(2)8-21(13)30-29-20-7-4-17(27)12-23(20)41(35,36)37)31-32-25-24(42(38,39)40)11-16-10-18(28-15(3)33)5-6-19(16)26(25)34;;/h4-12,34H,1-3H3,(H,28,33)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC(=C(N=NC4=CC=C(Cl)C=C4S(=O)(=O)[O-])C=C3C)C)C2O)S(=O)(=O)[O-])C"}, {"compound_id": 3434835, "pref_name": "N-(4-CHLOROPHENYL)-N'-(2,6-DIFLUOROBENZOYL)-N-(PIPERIDINYLTHIO)UREA", "inchikey": "LYPHREOUYOUEDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClF2N3O2S/c20-13-7-9-14(10-8-13)25(28-24-11-2-1-3-12-24)19(27)23-18(26)17-15(21)5-4-6-16(17)22/h4-10H,1-3,11-12H2,(H,23,26,27)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(SN2CCCCC2)c3ccc(Cl)cc3"}, {"compound_id": 3205553, "pref_name": "1-CHLORO-3,4-DIFLUOROBENZENE", "inchikey": "OPQMRQYYRSTBME-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClF2/c7-4-1-2-5(8)6(9)3-4/h1-3H", "smiles": "Fc1ccc(Cl)cc1F"}, {"compound_id": 3437981, "pref_name": "3-((ETHYL(5-(9-OXO-9H-XANTHEN-3-YLOXY)PENTYL)AMINO)METHYL)PHENYL METHYLCARBAMATE", "inchikey": "LHKSPQCYJKIEEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N2O5/c1-3-31(20-21-10-9-11-23(18-21)35-29(33)30-2)16-7-4-8-17-34-22-14-15-25-27(19-22)36-26-13-6-5-12-24(26)28(25)32/h5-6,9-15,18-19H,3-4,7-8,16-17,20H2,1-2H3,(H,30,33)", "smiles": "CCN(CCCCCOc1ccc2C(=O)c3ccccc3Oc2c1)Cc4cccc(OC(=O)NC)c4"}, {"compound_id": 3256262, "pref_name": "ETHENYL 2-ETHYLHEXANOATE", "inchikey": "IGBZOHMCHDADGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-4-7-8-9(5-2)10(11)12-6-3/h6,9H,3-5,7-8H2,1-2H3", "smiles": "CCCCC(CC)C(=O)OC=C"}, {"compound_id": 3225903, "pref_name": "TRIPHENYLBISMUTH", "inchikey": "ZHXAZZQXWJJBHA-UHFFFAOYSA-N", "inchi": "InChI=1/3C6H5.Bi/c3*1-2-4-6-5-3-1;/h3*1-5H;/rC18H15Bi/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "c1ccc(cc1)[Bi](c2ccccc2)c3ccccc3"}, {"compound_id": 3454883, "pref_name": "N2-(2,5-DIMETHYLPHENYL)-5,6-DIMETHYL-N3,N3-DIPROPYLPYRAZINE-2,3-DICARBOXAMIDE", "inchikey": "DACKOIKCCZEVQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N4O2/c1-7-11-26(12-8-2)22(28)20-19(23-16(5)17(6)24-20)21(27)25-18-13-14(3)9-10-15(18)4/h9-10,13H,7-8,11-12H2,1-6H3,(H,25,27)", "smiles": "CCCN(CCC)C(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3443367, "pref_name": "2-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)-N-(5-(-3,4-DIMETHOXYPHENYL)-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "FCJWDWDSDWNCFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O5S2/c1-23-8-4-3-7(5-9(8)24-2)13-18-19-14(26-13)16-11(20)6-10-12(21)17-15(22)25-10/h3-5,10H,6H2,1-2H3,(H,16,19,20)(H,17,21,22)", "smiles": "COc1ccc(cc1OC)c2nnc(NC(=O)CC3SC(=O)NC3=O)s2"}, {"compound_id": 3246138, "pref_name": "BENZENAMINE, 2,5-DIMETHOXY-4-(4-MORPHOLINYL)-", "inchikey": "UPKAFSNUROXYDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O3/c1-15-11-8-10(12(16-2)7-9(11)13)14-3-5-17-6-4-14/h7-8H,3-6,13H2,1-2H3", "smiles": "COc1cc(N2CCOCC2)c(OC)cc1N"}, {"compound_id": 3455546, "pref_name": "PROTHIOCONAZOLE-DESTHIO", "inchikey": "HHUQPWODPBDTLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2", "smiles": "OC(Cc1ccccc1Cl)(Cn2cncn2)C3(Cl)CC3"}, {"compound_id": 3261213, "pref_name": "DUPRACETAM", "inchikey": "YPUPYVWSTBYCBY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N4O4/c17-9(7-15-5-1-3-11(15)19)13-14-10(18)8-16-6-2-4-12(16)20/h1-8H2,(H,13,17)(H,14,18)", "smiles": "O=C(NNC(=O)CN1C(=O)CCC1)CN2C(=O)CCC2"}, {"compound_id": 3219923, "pref_name": "5,6-DIMETHOXYINDOLE", "inchikey": "QODBZRNBPUPLEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h3-6,11H,1-2H3", "smiles": "COc1cc2c(cc[nH]2)cc1OC"}, {"compound_id": 3214846, "pref_name": "BIS(2-AMINOETHANOL), DIESTER WITH BORIC ACID", "inchikey": "UKSJHEHERZWQRA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H13BN2O3/c6-1-3-9-5(8)10-4-2-7/h8H,1-4,6-7H2", "smiles": "NCCOB(O)OCCN"}, {"compound_id": 3252633, "pref_name": "2,3,10,11-TETRAMETHOXY-8-METHYLDIBENZO[A,G]QUINOLIZINIUM CHLORIDE", "inchikey": "PDYBUYVOPAJLKP-UHFFFAOYSA-M", "inchi": "InChI=1/C22H22NO4.ClH/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18;/h6-12H,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O(C=1C=C2C=C[N+]=3C(=CC=4C=C(OC)C(OC)=CC4C3C)C2=CC1OC)C"}, {"compound_id": 3456414, "pref_name": "3-N-BUTYL-4,5-DIHYDROPHTHALIDE", "inchikey": "ZPIKVDODKLJKIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3", "smiles": "CCCCC1OC(=O)C2=C1CCC=C2"}, {"compound_id": 3205877, "pref_name": "2-OXOCYCLOHEXANE-1,1,3,3-TETRAPROPIONIC ACID", "inchikey": "CIVMSMDSVPVXSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O9/c19-12(20)2-8-17(9-3-13(21)22)6-1-7-18(16(17)27,10-4-14(23)24)11-5-15(25)26/h1-11H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)", "smiles": "OC(=O)CCC1(CCC(=O)O)CCCC(CCC(=O)O)(CCC(=O)O)C1=O"}, {"compound_id": 3223220, "pref_name": "ESTRADIOL 3-METHYL ETHER", "inchikey": "ULAADVBNYHGIBP-GFEQUFNTSA-N", "inchi": "InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1", "smiles": "COc1ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2c1"}, {"compound_id": 3195201, "pref_name": "2-ISOPROPYLRESORCINOL", "inchikey": "SYTPDTSSCRKIMF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O2/c1-6(2)9-7(10)4-3-5-8(9)11/h3-6,10-11H,1-2H3", "smiles": "OC1=CC=CC(O)=C1C(C)C"}, {"compound_id": 3196803, "pref_name": "4-TERT-BUTYL-2-SEC-BUTYLPHENOL", "inchikey": "JKFZLMPBXBMSPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-6-10(2)12-9-11(14(3,4)5)7-8-13(12)15/h7-10,15H,6H2,1-5H3", "smiles": "CCC(C)c1cc(ccc1O)C(C)(C)C"}, {"compound_id": 3435865, "pref_name": "1,3-BIS(2-METHOXYBENZYLIDENE)-INDAN-2-ONE", "inchikey": "PSMOGVIYNCQTKM-BMJUYKDLSA-N", "inchi": "InChI=1S/C25H20O3/c1-27-23-13-7-3-9-17(23)15-21-19-11-5-6-12-20(19)22(25(21)26)16-18-10-4-8-14-24(18)28-2/h3-16H,1-2H3/b21-15-,22-16-", "smiles": "COc1ccccc1\\C=C\\2/C(=O)\\C(=C/c3ccccc3OC)\\c4ccccc24"}, {"compound_id": 3429445, "pref_name": "N-(3,5-DICHLOROPHENYL)-2-METHYL-3-NITROBENZAMIDE", "inchikey": "NKIJNFMSYDSAJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2N2O3/c1-8-12(3-2-4-13(8)18(20)21)14(19)17-11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,19)", "smiles": "Cc1c(cccc1[N+](=O)[O-])C(=O)Nc2cc(Cl)cc(Cl)c2"}, {"compound_id": 3219591, "pref_name": "TIFURAC", "inchikey": "WNYGTKAHASSKJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O4S/c1-23-14-4-2-12(3-5-14)17(21)15-9-11(10-16(19)20)8-13-6-7-22-18(13)15/h2-9H,10H2,1H3,(H,19,20)", "smiles": "CSc1ccc(cc1)C(=O)c2cc(CC(O)=O)cc3ccoc23"}, {"compound_id": 3451303, "pref_name": "(3-(3-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(4-PHENYLPIPERAZIN-1-YL)METHANETHIONE", "inchikey": "PZFHWDHPMKZXMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN4S/c21-17-6-4-5-16(15-17)19-9-10-25(22-19)20(26)24-13-11-23(12-14-24)18-7-2-1-3-8-18/h1-8,15H,9-14H2", "smiles": "Clc1cccc(c1)C2=NN(CC2)C(=S)N3CCN(CC3)c4ccccc4"}, {"compound_id": 3261072, "pref_name": "QUINO[2,3-B]ACRIDINE-6,7,13,14(5H,12H)-TETRONE, 2,9-DICHLORO-", "inchikey": "LGVIDCRFSIRUGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H8Cl2N2O4/c21-7-1-3-11-9(5-7)17(25)13-15(23-11)19(27)14-16(20(13)28)24-12-4-2-8(22)6-10(12)18(14)26/h1-6H,(H,23,25)(H,24,26)", "smiles": "Clc1cc2c([nH]c3c(c(=O)c4c(c3=O)c(=O)c3c([nH]4)ccc(Cl)c3)c2=O)cc1"}, {"compound_id": 3207503, "pref_name": "BENORYLATE", "inchikey": "FEJKLNWAOXSSNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)", "smiles": "CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1"}, {"compound_id": 3453844, "pref_name": "N-(4,6-DIMETHYLPYRIMIDIN-2-YLCARBAMOYL)-3-((2-FLUOROETHOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "MPBDMHYTDKMMKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17FN4O4S2/c1-9-7-10(2)17-13(16-9)18-14(20)19-25(21,22)12-11(3-6-24-12)8-23-5-4-15/h3,6-7H,4-5,8H2,1-2H3,(H2,16,17,18,19,20)", "smiles": "Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2sccc2COCCF)n1"}, {"compound_id": 3445575, "pref_name": "(3-CHLOROPHENYL)(MORPHOLINO)METHANETHIONE", "inchikey": "XPVPEYROONWSHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClNOS/c12-10-3-1-2-9(8-10)11(15)13-4-6-14-7-5-13/h1-3,8H,4-7H2", "smiles": "Clc1cccc(c1)C(=S)N2CCOCC2"}, {"compound_id": 3436303, "pref_name": "2-({1-[4-(AMINOSULFONYL)PHENYL]-3-PHENYL-1H-PYRAZOL-4-YL}METHYLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "SVLARBFNFGPWLL-KEBDBYFISA-N", "inchi": "InChI=1S/C17H16N6O2S2/c18-17(26)21-20-10-13-11-23(22-16(13)12-4-2-1-3-5-12)14-6-8-15(9-7-14)27(19,24)25/h1-11H,(H3,18,21,26)(H2,19,24,25)/b20-10+", "smiles": "NC(=S)N\\N=C\\c1cn(nc1c2ccccc2)c3ccc(cc3)S(=O)(=O)N"}, {"compound_id": 3233473, "pref_name": "ETHYL(2-ETHYLHEXYL)DIMETHYLAMMONIUM BROMIDE", "inchikey": "IWNNQWZKDFOZPB-UHFFFAOYSA-M", "inchi": "InChI=1/C12H28N.BrH/c1-6-9-10-12(7-2)11-13(4,5)8-3;/h12H,6-11H2,1-5H3;1H/q+1;/p-1", "smiles": "[Br-].CCCCC(CC)C[N+](C)(C)CC"}, {"compound_id": 3447441, "pref_name": "3-(4-CHLORO-5-(CYCLOPENTYLTHIO)-2-FLUOROPHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "TWKTZVFEXGRHSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClFNO3S/c1-9(2)15-16(21)20(17(22)23-15)13-8-14(11(18)7-12(13)19)24-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3", "smiles": "CC(=C1OC(=O)N(C1=O)c2cc(SC3CCCC3)c(Cl)cc2F)C"}, {"compound_id": 3457546, "pref_name": "N1,N4-DIBENZYL-N1,N4 DIPHENYLFUMARAMIDE", "inchikey": "KGVFWOOVIZYTMI-QURGRASLSA-N", "inchi": "InChI=1S/C30H26N2O2/c33-29(31(27-17-9-3-10-18-27)23-25-13-5-1-6-14-25)21-22-30(34)32(28-19-11-4-12-20-28)24-26-15-7-2-8-16-26/h1-22H,23-24H2/b22-21+", "smiles": "O=C(\\C=C\\C(=O)N(Cc1ccccc1)c2ccccc2)N(Cc3ccccc3)c4ccccc4"}, {"compound_id": 3451712, "pref_name": "3-CHLORO-1-(2-CHLORO-PHENYL)-4-(2-CHLORO-QUINOLINE-3-YL)-AZETIDIN-2-ONE", "inchikey": "SLLCYDORYMODFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11Cl3N2O/c19-12-6-2-4-8-14(12)23-16(15(20)18(23)24)11-9-10-5-1-3-7-13(10)22-17(11)21/h1-9,15-16H", "smiles": "ClC1C(N(C1=O)c2ccccc2Cl)c3cc4ccccc4nc3Cl"}, {"compound_id": 3211850, "pref_name": "MANGANESE RICINOLEATE", "inchikey": "ZSQQVLMTVVGBLG-GNNYBVKZSA-L", "inchi": "InChI=1S/2C18H34O3.Mn/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2/b2*12-9-;/t2*17-;/m11./s1", "smiles": "CCCCCC[C@@H](O)C/C=CCCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=CCCCCCCCC(=O)[O-].[Mn+2]"}, {"compound_id": 3454857, "pref_name": "N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-4-ETHYLANILINE", "inchikey": "JBOACNYDEPATAM-HTXNQAPBSA-N", "inchi": "InChI=1S/C17H16ClN3S/c1-3-12-4-10-15(11-5-12)19-17-20-16(21(2)22-17)13-6-8-14(18)9-7-13/h4-11H,3H2,1-2H3/b19-17+", "smiles": "CCc1ccc(cc1)\\N=C/2\\SN(C)C(=N2)c3ccc(Cl)cc3"}, {"compound_id": 3441735, "pref_name": "2-(2,4-DICHLORO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)PHENYL)HEXAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "HZJOLMOHMOEZDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2F2N4O3/c1-8-23-26(18(29)24(8)17(21)22)14-7-13(11(19)6-12(14)20)25-15(27)9-4-2-3-5-10(9)16(25)28/h6-7,9-10,17H,2-5H2,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(N3C(=O)C4CCCCC4C3=O)c(Cl)cc2Cl"}, {"compound_id": 3429900, "pref_name": "2-(5-BROMO-2-(3-METHYLBENZYLOXY)BENZYLIDENE)HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "BXNNMNYBEAAGHU-AWQFTUOYSA-N", "inchi": "InChI=1S/C16H17BrN4O/c1-11-3-2-4-12(7-11)10-22-15-6-5-14(17)8-13(15)9-20-21-16(18)19/h2-9H,10H2,1H3,(H4,18,19,21)/b20-9+", "smiles": "Cc1cccc(COc2ccc(Br)cc2\\C=N\\NC(=N)N)c1"}, {"compound_id": 3246981, "pref_name": "1,3-BENZENEDISULFONIC ACID, 4-METHYL-", "inchikey": "LTYBYSFEGHYUDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O6S2/c1-5-2-3-6(14(8,9)10)4-7(5)15(11,12)13/h2-4H,1H3,(H,8,9,10)(H,11,12,13)", "smiles": "Cc1ccc(cc1S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3442552, "pref_name": "3-(5-METHOXY-2,2-DIMETHYL-2H-CHROMEN-6-YL)-5-(4-METHOXY-PHENYL)-4,5-DIHYDRO-ISOXAZOLE", "inchikey": "LNLOREVTGJHTNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23NO4/c1-22(2)12-11-17-19(26-22)10-9-16(21(17)25-4)18-13-20(27-23-18)14-5-7-15(24-3)8-6-14/h5-12,20H,13H2,1-4H3", "smiles": "COc1ccc(cc1)C2CC(=NO2)c3ccc4OC(C)(C)C=Cc4c3OC"}, {"compound_id": 3238608, "pref_name": "IRON", "inchikey": "XEEYBQQBJWHFJM-UHFFFAOYSA-N", "inchi": "InChI=1S/Fe", "smiles": "[Fe]"}, {"compound_id": 3428059, "pref_name": "(Z)-2-CHLORO-5-(3,4,5-TRIMETHOXYSTYRYL)ANILINE ", "inchikey": "CSDJYYGMLGYZMU-PLNGDYQASA-N", "inchi": "InChI=1S/C17H18ClNO3/c1-20-15-9-12(10-16(21-2)17(15)22-3)5-4-11-6-7-13(18)14(19)8-11/h4-10H,19H2,1-3H3/b5-4-", "smiles": "COc1cc(\\C=C/c2ccc(Cl)c(N)c2)cc(OC)c1OC"}, {"compound_id": 3254624, "pref_name": "BASIC BLUE 99", "inchikey": "KYLAXXINCKZIBT-UHFFFAOYSA-O", "inchi": "InChI=1S/C19H19BrN4O2.ClH/c1-24(2,3)11-6-4-5-10(7-11)23-15-9-14(22)16-17(19(15)26)13(21)8-12(20)18(16)25;/h4-9H,1-3H3,(H4-,21,22,23,25,26);1H", "smiles": "[Cl-].C[N+](C)(C)c1cccc(NC2=CC(=C3C(=O)C(=CC(=C3C2=O)N)Br)N)c1"}, {"compound_id": 3432802, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(4-NITROPHENYL)PROP-2-EN-1-ONE ", "inchikey": "SVCFXEJYYFCQDC-JXMROGBWSA-N", "inchi": "InChI=1S/C16H11N3O3/c20-15(16-17-13-3-1-2-4-14(13)18-16)10-7-11-5-8-12(9-6-11)19(21)22/h1-10H,(H,17,18)/b10-7+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\C(=O)c2nc3ccccc3[nH]2)cc1"}, {"compound_id": 3231176, "pref_name": "BENZOIC ACID, 3,3'-[(2,5-DIMETHYL-1,4-PHENYLENE)BIS[IMINOCARBONYL(2-HYDROXY-3,1-NAPHTHALENEDIYL)-2,1-DIAZENEDIYL]]BIS[4-METHYL-, 1,1'-BIS(2-CHLOROETHYL) ESTER", "inchikey": "VISHVOOFNOAMFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C50H42Cl2N6O8/c1-27-13-15-33(49(63)65-19-17-51)25-41(27)55-57-43-35-11-7-5-9-31(35)23-37(45(43)59)47(61)53-39-21-30(4)40(22-29(39)3)54-48(62)38-24-32-10-6-8-12-36(32)44(46(38)60)58-56-42-26-34(16-14-28(42)2)50(64)66-20-18-52/h5-16,21-26,59-60H,17-20H2,1-4H3,(H,53,61)(H,54,62)", "smiles": "Cc1ccc(cc1NN=C1C(=O)C(=Cc2ccccc12)C(=O)Nc1cc(C)c(NC(=O)C2=Cc3ccccc3C(=NNc3c(C)cccc3C(=O)OCCCl)C2=O)cc1C)C(=O)OCCCl"}, {"compound_id": 3442049, "pref_name": "1-SEC-BUTYL-3-((4-ETHOXYPHENYL)(HYDROXY)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "OSQAARIXVQMJTK-NXVVXOECSA-N", "inchi": "InChI=1S/C17H21NO4/c1-4-11(3)18-10-14(19)15(17(18)21)16(20)12-6-8-13(9-7-12)22-5-2/h6-9,11,20H,4-5,10H2,1-3H3/b16-15-", "smiles": "CCOc1ccc(cc1)\\C(=C\\2/C(=O)CN(C(C)CC)C2=O)\\O"}, {"compound_id": 3230888, "pref_name": "RANITIDINE MET 6 -316", "inchikey": "OEIVFTBUPYBJDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N4O4S/c1-13-7-10-3-4-11(20-10)9-21(19)6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3", "smiles": "S(Cc1oc(CNC)cc1)(CCNC(NC)=CN(=O)=O)=O"}, {"compound_id": 3236509, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 30 EO", "inchikey": "YJTMHEFHPXOBNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C74H148O32/c1-3-4-5-6-7-8-9-10-11-12-14-77-16-18-79-20-22-81-24-26-83-28-30-85-32-34-87-36-38-89-40-42-91-44-46-93-48-50-95-52-54-97-56-58-99-60-62-101-64-66-103-68-70-105-72-73-106-71-69-104-67-65-102-63-61-100-59-57-98-55-53-96-51-49-94-47-45-92-43-41-90-39-37-88-35-33-86-31-29-84-27-25-82-23-21-80-19-17-78-15-13-74(75)76-2/h3-73H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3258438, "pref_name": "3,5-DICHLOROBENZOIC ACID", "inchikey": "CXKCZFDUOYMOOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)", "smiles": "OC(=O)c1cc(Cl)cc(Cl)c1"}, {"compound_id": 3455059, "pref_name": "(1S,3R,4R,5S,6R,7S,9R,12R)-4-ACETYL-12-(ACETYLOXY)-7-(BENZOYLOXY)-3-HYDROXY-2,6,10,10-TETRAMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-YL BENZOATE", "inchikey": "XYFDAILRPCOQSS-GJYAALHSSA-N", "inchi": "InChI=1S/C33H38O9/c1-18-26(36)25(19(2)34)28(41-30(38)22-15-11-8-12-16-22)32(6)24(40-29(37)21-13-9-7-10-14-21)17-23-27(39-20(3)35)33(18,32)42-31(23,4)5/h7-16,18,23-28,36H,17H2,1-6H3/t18?,23-,24+,25-,26-,27-,28+,32-,33-/m1/s1", "smiles": "CC1[C@@H](O)[C@H]([C@H](OC(=O)c2ccccc2)[C@@]3(C)[C@H](C[C@@H]4[C@@H](OC(=O)C)[C@]13OC4(C)C)OC(=O)c5ccccc5)C(=O)C"}, {"compound_id": 3446479, "pref_name": "5-CYCLOPROPYL-2-(3-FLUORO-3'-METHOXYBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "LVIDZXKWJBBXKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19FN2O3/c1-28-17-4-2-3-14(9-17)15-7-8-20(19(23)11-15)25-21-18(22(26)27)10-16(12-24-21)13-5-6-13/h2-4,7-13H,5-6H2,1H3,(H,24,25)(H,26,27)", "smiles": "COc1cccc(c1)c2ccc(Nc3ncc(cc3C(=O)O)C4CC4)c(F)c2"}, {"compound_id": 3252828, "pref_name": "SULFONE, 2-CHLOROETHYL P-CHLOROPHENYL", "inchikey": "KXQHTLXSDBXWNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2O2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2", "smiles": "ClCCS(=O)(=O)c1ccc(Cl)cc1"}, {"compound_id": 3237062, "pref_name": "TRIMETHYLARSINE", "inchikey": "HTDIUWINAKAPER-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9As/c1-4(2)3/h1-3H3", "smiles": "C[As](C)C"}, {"compound_id": 3240874, "pref_name": "3-((2-ETHYLHEXYL)OXY)PROPYLAMINE", "inchikey": "DVFGEIYOLIFSRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H25NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-10,12H2,1-2H3", "smiles": "CCCCC(CC)COCCCN"}, {"compound_id": 3234659, "pref_name": "3,4-DIHYDRO-2,5-DIPROPYL-2H-PYRAN-2-CARBALDEHYDE", "inchikey": "UDVDQPMLLBOKKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-3-5-11-6-8-12(10-13,7-4-2)14-9-11/h9-10H,3-8H2,1-2H3", "smiles": "O=CC1(OC=C(CCC)CC1)CCC"}, {"compound_id": 3227643, "pref_name": "POLYMER MAINLY COMPOSED OF AZIRIDINE / ETHYLENETRIAMINE", "inchikey": "NONKGIYRMOXVHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H13N3.C2H5N/c5-1-3-7-4-2-6;1-2-3-1/h7H,1-6H2;3H,1-2H2", "smiles": "C1CN1.NCCNCCN"}, {"compound_id": 3240443, "pref_name": "2-CHLOROETHYL 2-PHENOXYETHYL ETHER", "inchikey": "SZAPPHDTDAQSQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClO2/c11-6-7-12-8-9-13-10-4-2-1-3-5-10/h1-5H,6-9H2", "smiles": "ClCCOCCOc1ccccc1"}, {"compound_id": 3428274, "pref_name": "3-BENZYL-4-HYDROXY-NAPHTHALENE-1-CARBOXYLIC ACID ", "inchikey": "KLYSMSOKAMIIQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O3/c19-17-13(10-12-6-2-1-3-7-12)11-16(18(20)21)14-8-4-5-9-15(14)17/h1-9,11,19H,10H2,(H,20,21)", "smiles": "OC(=O)c1cc(Cc2ccccc2)c(O)c3ccccc13"}, {"compound_id": 3206446, "pref_name": "2-METHYLPENTADECYL METHACRYLATE", "inchikey": "FZCUCMPAOQMGQG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(4)17-22-20(21)18(2)3/h19H,2,5-17H2,1,3-4H3", "smiles": "O=C(OCC(C)CCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3430385, "pref_name": "ATRARIC ACID", "inchikey": "UUQHKWMIDYRWHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3", "smiles": "COC(=O)c1c(C)cc(O)c(C)c1O"}, {"compound_id": 3432185, "pref_name": "5-O-TOLYL-1,3,4-OXADIAZOLE-2-THIOL ", "inchikey": "HNFIJWNVPWXSOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2OS/c1-6-4-2-3-5-7(6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)", "smiles": "Cc1ccccc1c2oc(S)nn2"}, {"compound_id": 3224857, "pref_name": "17-ETHYNYL-13-METHYL-7,8,9,11,12,14,15,16-OCTAHYDRO-6H-CYCLOPENTA[A]PHENANTHRENE-2,3,17-TRIOL", "inchikey": "KQJCDKMHNQVWDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24O3/c1-3-20(23)9-7-16-14-5-4-12-10-17(21)18(22)11-15(12)13(14)6-8-19(16,20)2/h1,10-11,13-14,16,21-23H,4-9H2,2H3", "smiles": "C#CC1(CCC2C3CCc4cc(c(cc4C3CCC12C)O)O)O"}, {"compound_id": 3453856, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((2,2,3,3,3-PENTAFLUOROPROPOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "SBJCHDOWSWROIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F5N4O6S2/c1-28-9-5-10(29-2)22-12(21-9)23-13(25)24-32(26,27)11-8(3-4-31-11)6-30-7-14(16,17)15(18,19)20/h3-5H,6-7H2,1-2H3,(H2,21,22,23,24,25)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCC(F)(F)C(F)(F)F)n1"}, {"compound_id": 3231179, "pref_name": "3,5-DICHLORO-2,4-DIFLUOROANILINE", "inchikey": "KLECNQGLBJHVSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2F2N/c7-2-1-3(11)6(10)4(8)5(2)9/h1H,11H2", "smiles": "Nc1cc(Cl)c(F)c(Cl)c1F"}, {"compound_id": 2124469, "pref_name": "LEVOFLOXACIN", "inchikey": "GSDSWSVVBLHKDQ-JTQLQIEISA-N", "inchi": "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1", "smiles": "C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23"}, {"compound_id": 3204973, "pref_name": "2,6-DINITRO-N-(4-NITROPHENYL)ANILINE", "inchikey": "UYOBTECBBHWNJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N4O6/c17-14(18)9-6-4-8(5-7-9)13-12-10(15(19)20)2-1-3-11(12)16(21)22/h1-7,13H", "smiles": "[O-][N+](=O)c1ccc(Nc2c(cccc2[N+](=O)[O-])[N+](=O)[O-])cc1"}, {"compound_id": 3260026, "pref_name": "1-(BROMOMETHYL)-4-(1,1-DIMETHYLETHYL)BENZENE", "inchikey": "QZNQSIHCDAGZIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3", "smiles": "CC(C)(C)c1ccc(CBr)cc1"}, {"compound_id": 3427349, "pref_name": "N-[3-(8-BROMO-6-DIMETHYLAMINO-PURIN-9-YLMETHYL)-PHENYL]-BENZAMIDE ", "inchikey": "LVWRVAZYJJISEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19BrN6O/c1-27(2)18-17-19(24-13-23-18)28(21(22)26-17)12-14-7-6-10-16(11-14)25-20(29)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,25,29)", "smiles": "CN(C)c1ncnc2c1nc(Br)n2Cc3cccc(NC(=O)c4ccccc4)c3"}, {"compound_id": 3262205, "pref_name": "2-IMIDAZOLIDINONE, 1,3-DIETHENYL-", "inchikey": "HMYBDZFSXBJDGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O/c1-3-8-5-6-9(4-2)7(8)10/h3-4H,1-2,5-6H2", "smiles": "C=CN1CCN(C=C)C1=O"}, {"compound_id": 3248214, "pref_name": "PEROXYDICARBONIC ACID, BIS(2-ETHYLHEXYL) ESTER", "inchikey": "ZACVGCNKGYYQHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O6/c1-5-9-11-15(7-3)13-21-17(19)23-24-18(20)22-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)OOC(=O)OCC(CC)CCCC"}, {"compound_id": 3230043, "pref_name": "METHYL CYCLOHEXANECARBOXYLATE", "inchikey": "ZQWPRMPSCMSAJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3", "smiles": "COC(=O)C1CCCCC1"}, {"compound_id": 3197239, "pref_name": "(Z)-1,1-DIETHOXYUNDEC-2-ENE", "inchikey": "LBQJYAKETIUXGG-YPKPFQOOSA-N", "inchi": "InChI=1/C15H30O2/c1-4-7-8-9-10-11-12-13-14-15(16-5-2)17-6-3/h13-15H,4-12H2,1-3H3", "smiles": "O(CC)C(OCC)C=CCCCCCCCC"}, {"compound_id": 3196552, "pref_name": "SODIUM 4-HYDROXY-3,5-DIMETHYLBENZENESULPHONATE", "inchikey": "SOTZTDVEALQINY-UHFFFAOYSA-M", "inchi": "InChI=1/C8H10O4S.Na/c1-5-3-7(13(10,11)12)4-6(2)8(5)9;/h3-4,9H,1-2H3,(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=C(C(O)=C(C1)C)C"}, {"compound_id": 3227255, "pref_name": "DICOPPER HYDROXIDE PHOSPHATE", "inchikey": "WCMHCPWEQCWRSR-UHFFFAOYSA-J", "inchi": "InChI=1/2Cu.H3O4P.H2O/c;;1-5(2,3)4;/h;;(H3,1,2,3,4);1H2/q2*+2;;/p-4", "smiles": "[Cu+2].[Cu+2].[OH-].[O-]P([O-])([O-])=O"}, {"compound_id": 3216447, "pref_name": "1-(2-ETHYLHEXYL)-1,2-DIHYDRO-6-HYDROXY-5-[(4-METHOXY-2-NITROPHENYL)AZO]-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "KXPPHRLDOIPZDT-UHFFFAOYSA-N", "inchi": "InChI=1/C22H27N5O5/c1-5-7-8-15(6-2)13-26-21(28)17(12-23)14(3)20(22(26)29)25-24-18-10-9-16(32-4)11-19(18)27(30)31/h9-11,15,29H,5-8,13H2,1-4H3", "smiles": "N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(OC)C=C2[N+](=O)[O-])C1C)CC(CC)CCCC"}, {"compound_id": 3450982, "pref_name": "(Z)-2-METHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-(PYRIDIN-3-YLMETHYLAMINO)ACRYLATE", "inchikey": "CRGZXHKCCJUBTE-SEYXRHQNSA-N", "inchi": "InChI=1S/C14H17N3O3S/c1-19-6-7-20-14(18)12(8-15)13(21-2)17-10-11-4-3-5-16-9-11/h3-5,9,17H,6-7,10H2,1-2H3/b13-12-", "smiles": "COCCOC(=O)\\C(=C(\\NCc1cccnc1)/SC)\\C#N"}, {"compound_id": 3258271, "pref_name": "(4-((4-(BIS((3-SULPHOPHENYL)METHYL)AMINO)PHENYL)(4-(DIMETHYLAMINO)PHENYL)METHYLENE)-2,5-CYCLOHEXADIEN-1-YLIDENE)DIMETHYLAMMONIUM", "inchikey": "ZSGFDSIAGRPBLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H40N4O6S2/c1-5-41(6-2)23-21-39(22-24-41)37(31-13-17-33(18-14-31)38(3)4)32-15-19-34(20-16-32)40(27-29-9-7-11-35(25-29)48(42,43)44)28-30-10-8-12-36(26-30)49(45,46)47/h7-26H,5-6,27-28H2,1-4H3", "smiles": "CN(C)c1ccc(cc1)[C+](c1ccc(cc1)N(C)C)c1ccc(cc1)N(Cc1cc(ccc1)S(=O)(=O)O)Cc1cccc(c1)S(=O)(=O)O"}, {"compound_id": 3199646, "pref_name": "METHYL HEXANOATE", "inchikey": "NUKZAGXMHTUAFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3", "smiles": "CCCCCC(=O)OC"}, {"compound_id": 3426580, "pref_name": "[3-(6-DIMETHYLAMINO-PURIN-9-YLMETHYL)-PHENYL]-METHANOL ", "inchikey": "DTMPOBJDCUJVRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N5O/c1-19(2)14-13-15(17-9-16-14)20(10-18-13)7-11-4-3-5-12(6-11)8-21/h3-6,9-10,21H,7-8H2,1-2H3", "smiles": "CN(C)c1ncnc2c1ncn2Cc3cccc(CO)c3"}, {"compound_id": 3440517, "pref_name": "PROPYLENE OXIDE", "inchikey": "GOOHAUXETOMSMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3", "smiles": "CC1CO1"}, {"compound_id": 3447543, "pref_name": "4-((2-CARBAMOYLHYDRAZONO)METHYL)-3-METHYL-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "JNEFZHPDXCARKV-FARCUNLSSA-N", "inchi": "InChI=1S/C5H7N5O3/c1-3-4(9-13-10(3)12)2-7-8-5(6)11/h2H,1H3,(H3,6,8,11)/b7-2+", "smiles": "Cc1c(\\C=N\\NC(=O)N)no[n+]1[O-]"}, {"compound_id": 3213608, "pref_name": "PHENOL, 2-ETHOXY-5-PROPYL-", "inchikey": "XDZLFEKELKUEPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h6-8,12H,3-5H2,1-2H3", "smiles": "CCCc1cc(O)c(OCC)cc1"}, {"compound_id": 3196870, "pref_name": "ETHYL 3-BROMOBUTYRATE", "inchikey": "OPXQLUFLTHEZST-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11BrO2/c1-3-9-6(8)4-5(2)7/h5H,3-4H2,1-2H3", "smiles": "O=C(OCC)CC(Br)C"}, {"compound_id": 3214830, "pref_name": "BENZENEMETHANOL, .ALPHA.,4-DIMETHYL-", "inchikey": "JESIHYIJKKUWIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3", "smiles": "CC(O)c1ccc(C)cc1"}, {"compound_id": 3432130, "pref_name": "SID4256231 ", "inchikey": "DDMIKHLTQKATHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2O2/c17-11-5-1-3-7-13(11)19-9-16(22)20(10-15(19)21)14-8-4-2-6-12(14)18/h1-8H,9-10H2", "smiles": "Clc1ccccc1N2CC(=O)N(CC2=O)c3ccccc3Cl"}, {"compound_id": 3234282, "pref_name": "HEPTYL PALMITATE", "inchikey": "RLVQDVJFVFDINC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23(24)25-22-20-18-8-6-4-2/h3-22H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCCCC"}, {"compound_id": 3432984, "pref_name": "[(2-CARBAMOYL-2-CYANO-1-METHYLSULFANYL-VINYLAMINO)-(2-FLUORO-PHENYL)-METHYL]-PHOSPHONIC ACID BIS-(2-METHOXY-ETHYL)ESTER", "inchikey": "XEPPUOCGJZWEPM-NBVRZTHBSA-N", "inchi": "InChI=1S/C18H25FN3O6PS/c1-25-8-10-27-29(24,28-11-9-26-2)17(13-6-4-5-7-15(13)19)22-18(30-3)14(12-20)16(21)23/h4-7,17,22H,8-11H2,1-3H3,(H2,21,23)/b18-14+", "smiles": "COCCOP(=O)(OCCOC)C(N\\C(=C(\\C#N)/C(=O)N)\\SC)c1ccccc1F"}, {"compound_id": 3230156, "pref_name": "6-BUTYL-6-HYDROXYDODECAN-5-ONE OXIME", "inchikey": "ZNEIASKWUMVQPU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H33NO2/c1-4-7-10-11-14-16(18,13-9-6-3)15(17-19)12-8-5-2/h18-19H,4-14H2,1-3H3", "smiles": "ON=C(CCCC)C(O)(CCCC)CCCCCC"}, {"compound_id": 3199796, "pref_name": "3-HYDROXYMETHYL-F8426-CHLOROPROPIONIC ACID", "inchikey": "YNFLMVREGPIUPB-UHFFFAOYSA-N", "smiles": "OCC1=NN(C(=O)N1C(F)F)C1=C(F)C=C(Cl)C(CC(Cl)C(O)=O)=C1"}, {"compound_id": 3249763, "pref_name": "DIETHYLCARBAMOYL CHLORIDE", "inchikey": "OFCCYDUUBNUJIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10ClNO/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)Cl"}, {"compound_id": 3439287, "pref_name": "3-(3,4-DICHLOROPHENYL)-1-(QUINOLIN-4-YL)PROP-2-EN-1-ONE", "inchikey": "GCOXXUDRGUNZJQ-SOFGYWHQSA-N", "inchi": "InChI=1S/C18H11Cl2NO/c19-15-7-5-12(11-16(15)20)6-8-18(22)14-9-10-21-17-4-2-1-3-13(14)17/h1-11H/b8-6+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccnc3ccccc23)cc1Cl"}, {"compound_id": 3440856, "pref_name": "AC-RKKWFW-NH2", "inchikey": "SJQSGBVIEYBWLA-WGXSSYHUSA-N", "inchi": "InChI=1S/C51H70N14O7/c1-31(66)60-39(22-13-25-57-51(55)56)46(68)61-40(20-9-11-23-52)47(69)62-41(21-10-12-24-53)48(70)65-44(28-34-30-59-38-19-8-6-17-36(34)38)50(72)64-43(26-32-14-3-2-4-15-32)49(71)63-42(45(54)67)27-33-29-58-37-18-7-5-16-35(33)37/h2-8,14-19,29-30,39-44,58-59H,9-13,20-28,52-53H2,1H3,(H2,54,67)(H,60,66)(H,61,68)(H,62,69)(H,63,71)(H,64,72)(H,65,70)(H4,55,56,57)/t39-,40-,41-,42-,43-,44-/m0/s1", "smiles": "CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N"}, {"compound_id": 3221212, "pref_name": "2-ANTHRACENESULFONIC ACID, 4,4'-[METHYLENEBIS(4,1-PHENYLENEIMINO)]BIS[1-AMINO-9,10-DIHYDRO-9,10-DIOXO-", "inchikey": "FXFJDZPYMDXPPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H28N4O10S2/c42-36-30(56(50,51)52)18-28(32-34(36)40(48)26-7-3-1-5-24(26)38(32)46)44-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)45-29-19-31(57(53,54)55)37(43)35-33(29)39(47)25-6-2-4-8-27(25)41(35)49/h1-16,18-19,44-45H,17,42-43H2,(H,50,51,52)(H,53,54,55)", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2ccc(Cc3ccc(Nc4cc(c(N)c5c4C(=O)c4ccccc4C5=O)S(=O)(=O)O)cc3)cc2)cc1S(=O)(=O)O"}, {"compound_id": 3452241, "pref_name": "(5-(2,6-DICHLOROPHENYL)-3-(4-HYDROXY-3-METHYLPHENYL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "YDXTZNRYSPYFFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17Cl2N3O2/c1-13-11-15(5-6-20(13)28)18-12-19(21-16(23)3-2-4-17(21)24)27(26-18)22(29)14-7-9-25-10-8-14/h2-12,19,26,28H,1H3", "smiles": "Cc1cc(ccc1O)C2=CC(N(N2)C(=O)c3ccncc3)c4c(Cl)cccc4Cl"}, {"compound_id": 3456207, "pref_name": "2,4-DINITROPHENYL DIMETHYLCARBAMATE", "inchikey": "OADRBQYZWRMZAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O6/c1-10(2)9(13)18-8-4-3-6(11(14)15)5-7(8)12(16)17/h3-5H,1-2H3", "smiles": "CN(C)C(=O)Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3240009, "pref_name": "4-PYRIMIDINAMINE, 2-CHLORO-N,N-DIMETHYL-", "inchikey": "MTEQLYDOCFPCAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClN3/c1-10(2)5-3-4-8-6(7)9-5/h3-4H,1-2H3", "smiles": "CN(C)c1nc(Cl)ncc1"}, {"compound_id": 3447028, "pref_name": "S-METHYL DIPROPYLCARBAMOTHIOATE", "inchikey": "YRDXDHADVUGAPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NOS/c1-4-6-9(7-5-2)8(10)11-3/h4-7H2,1-3H3", "smiles": "CCCN(CCC)C(=O)SC"}, {"compound_id": 3194902, "pref_name": "DIMETHYL 2,6-DIMETHYL-4-(2-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "UMQHJQGNGLQJPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8H,1-4H3", "smiles": "COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccccc1N(=O)=O"}, {"compound_id": 3241260, "pref_name": "3-AMINO-1-(2-CHLOROPHENYL)-1-PHENYLPROPAN-1-OL", "inchikey": "RFCSOSSACJNSDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClNO/c16-14-9-5-4-8-13(14)15(18,10-11-17)12-6-2-1-3-7-12/h1-9,18H,10-11,17H2", "smiles": "NCCC(O)(c1ccccc1)c1ccccc1Cl"}, {"compound_id": 2322312, "pref_name": "ANTHRALIN", "inchikey": "NUZWLKWWNNJHPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2", "smiles": "O=C1c2c(O)cccc2Cc2cccc(O)c21"}, {"compound_id": 3436267, "pref_name": "N,N-DIMETHYL-4[1-PHENYL-3-(PYRIDIN-4-YL)-4,5-DIHYDRO-1HPYRAZOL-5-YL]BENZENAMINE", "inchikey": "DPEVQSMNWZOTQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4/c1-25(2)19-10-8-18(9-11-19)22-16-21(17-12-14-23-15-13-17)24-26(22)20-6-4-3-5-7-20/h3-15,22H,16H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)C2CC(=NN2c3ccccc3)c4ccncc4"}, {"compound_id": 3231961, "pref_name": "(Z)-OCT-4-ENE", "inchikey": "IRUCBBFNLDIMIK-FPLPWBNLSA-N", "inchi": "InChI=1/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3", "smiles": "CCCC=C/CCC"}, {"compound_id": 3239025, "pref_name": "SODIUM P-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]BENZENESULPHONATE", "inchikey": "BAINTIMFWTXLNC-UHFFFAOYSA-M", "smiles": "[Na+].[O-]S(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1"}, {"compound_id": 3244715, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID,4-HYDROXY-5-[[4-(PHENYLAMINO)-5-SULFO-1-NAPHTHALENYL]AZO]-, COMPDS.WITH N,N'-DI(PHENYL, TOLYL AND XYLYL)GUANIDINE (1:3)", "inchikey": "RTQFIHDJMFZVCG-IAXIIBAVSA-N", "inchi": "InChI=1S/C26H19N3O10S3.3CH5N3/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39;3*2-1(3)4/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39);3*(H5,2,3,4)/b29-28+;;;", "smiles": "NC(N)=N.NC(N)=N.NC(N)=N.OC1=C2C(=CC(=C1)S(O)(=O)=O)C=C(C=C2N=NC1=C2C=CC=C(C2=C(NC2=CC=CC=C2)C=C1)S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3430033, "pref_name": "BISARYLMALEIMIDE 2", "inchikey": "XZXOXBUKRKJUCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25N5O5/c33-25-21(19-13-28-12-16-4-9-37-24(16)19)22(26(34)29-25)20-15-31-5-6-32(27(35)30-7-10-36-11-8-30)14-17-2-1-3-18(20)23(17)31/h1-4,9,12-13,15,18,23H,5-8,10-11,14H2,(H,29,33,34)", "smiles": "O=C(N1CCOCC1)N2CCN3C=C(C4C=CC=C(C2)C34)C5=C(C(=O)NC5=O)c6cncc7ccoc67"}, {"compound_id": 3224019, "pref_name": "BIS(2,4-DICHLOROPHENYL)PEROXYANHYDRIDE", "inchikey": "WRXCBRHBHGNNQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6Cl4O4/c15-7-1-3-9(11(17)5-7)13(19)21-22-14(20)10-4-2-8(16)6-12(10)18/h1-6H", "smiles": "Clc1ccc(C(=O)OOC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1"}, {"compound_id": 3194064, "pref_name": "ETHYLBIS(2-ETHYLHEXYL)METHYLAMMONIUM HYDROGEN SULPHATE", "inchikey": "LDIXXACCXIBZDR-UHFFFAOYSA-L", "inchi": "InChI=1/C19H42N.H2O4S/c1-7-12-14-18(9-3)16-20(6,11-5)17-19(10-4)15-13-8-2;1-5(2,3)4/h18-19H,7-17H2,1-6H3;(H2,1,2,3,4)/q+1;/p-2", "smiles": "O=S(=O)([O-])[O-].CCCCC(CC)C[N+](C)(CC)CC(CC)CCCC"}, {"compound_id": 3240659, "pref_name": "DIBENZO[A,L]PYRENE-12-OL, 11-O-GLUCURONIDE", "inchikey": "AQEIIITVYFRNER-ZLBJCVPKSA-N", "inchi": "InChI=1S/C30H22O8/c31-20-11-10-18-19(27(20)37-30-26(34)24(32)25(33)28(38-30)29(35)36)12-14-9-8-13-4-3-7-16-15-5-1-2-6-17(15)23(18)22(14)21(13)16/h1-12,24-26,28,30-34H,(H,35,36)/t24-,25-,26+,28-,30+/m0/s1", "smiles": "c1ccc2c(c1)c1cccc3ccc4cc5c(ccc(c5O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)O)O)c2c4c13"}, {"compound_id": 3242114, "pref_name": "1,8-DIOXACYCLOHEPTADECAN-9-ONE", "inchikey": "MZLRFHKWWCSGHB-UHFFFAOYSA-N", "inchi": 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"(3AR,4R,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 2-CHLOROACETATE", "inchikey": "VKSMYDHYCUGIKW-ABDYDURRSA-N", "inchi": "InChI=1S/C25H27ClO9/c1-29-16-8-13-14(9-17(16)30-2)23(35-20(27)10-26)15-11-34-25(28)22(15)21(13)12-6-18(31-3)24(33-5)19(7-12)32-4/h6-9,15,21-23H,10-11H2,1-5H3/t15-,21+,22-,23-/m0/s1", "smiles": "COc1cc2[C@H](OC(=O)CCl)[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c2cc1OC"}, {"compound_id": 3428266, "pref_name": "2-(4-BROMO-BENZYL)-NAPHTHALEN-1-OL ", "inchikey": "SUMZRFZVYOPDSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrO/c18-15-9-5-12(6-10-15)11-14-8-7-13-3-1-2-4-16(13)17(14)19/h1-10,19H,11H2", "smiles": "Oc1c(Cc2ccc(Br)cc2)ccc3ccccc13"}, {"compound_id": 3243205, "pref_name": "7 ALPHA-HYDROXY-4-CHOLESTEN-3-ONE", "inchikey": "IOIZWEJGGCZDOL-RQDYSCIWSA-N", "inchi": "InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3446041, "pref_name": "(S)-3-(3-(3-CHLORO-4-METHYLPHENYL)-1-(4-METHOXYBENZYL)UREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "PLTRAEOGQPDSFI-ULUWBBDRSA-N", "inchi": "InChI=1S/C27H34ClN3O7/c1-15-6-9-17(12-19(15)28)30-26(33)31(14-16-7-10-18(34-4)11-8-16)20(13-21(29)32)22-23(35-5)24-25(36-22)38-27(2,3)37-24/h6-12,20,22-25H,13-14H2,1-5H3,(H2,29,32)(H,30,33)/t20-,22+,23-,24+,25+/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(Cc3ccc(OC)cc3)C(=O)Nc4ccc(C)c(Cl)c4"}, {"compound_id": 3220736, "pref_name": "INSULIN ASPART", "inchikey": "MTMGAHSPYQRCFL-RNLOPGSRSA-N", "inchi": 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"CCCCc1cccs1"}, {"compound_id": 3237843, "pref_name": "N,N'-ETHYLENEBIS(12-HYDROXYOCTADECANAMIDE)", "inchikey": "YLWQQYRYYZPZLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H76N2O4/c1-3-5-7-21-27-35(41)29-23-17-13-9-11-15-19-25-31-37(43)39-33-34-40-38(44)32-26-20-16-12-10-14-18-24-30-36(42)28-22-8-6-4-2/h35-36,41-42H,3-34H2,1-2H3,(H,39,43)(H,40,44)", "smiles": "CCCCCCC(O)CCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3200400, "pref_name": "2-(HEXYLOXY)ETHYL PIVALATE", "inchikey": "YSKDJKMFKJVKLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O3/c1-5-6-7-8-9-15-10-11-16-12(14)13(2,3)4/h5-11H2,1-4H3", "smiles": "CCCCCCOCCOC(=O)C(C)(C)C"}, {"compound_id": 3453605, "pref_name": "N-(2-METHOXYBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "NYJNAHAZQCDODV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O2/c1-14-10-5-3-2-4-9(10)8-13-11-12-6-7-15-11/h2-5H,6-8H2,1H3,(H,12,13)", "smiles": "COc1ccccc1CNC2=NCCO2"}, {"compound_id": 3227845, "pref_name": "2,3-DIHYDRO-6,7-DIHYDROXY-3-(4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE", "inchikey": "PZSNGTWDLWGBMP-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-7,12,17-18H,8H2,1H3", "smiles": "O=C1C2=CC(O)=C(O)C=C2OCC1C3=CC=C(OC)C=C3"}, {"compound_id": 3449842, "pref_name": "(+)-(R)-1-(2-FLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "BIZDHSJZXOELEG-LLVKDONJSA-N", "inchi": "InChI=1S/C15H15FN2O/c1-11(12-7-3-2-4-8-12)17-15(19)18-14-10-6-5-9-13(14)16/h2-11H,1H3,(H2,17,18,19)/t11-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccccc1F)c2ccccc2"}, {"compound_id": 3226039, "pref_name": "(N-METHYLCARBOXAMIDO)PROPENOIC ACID", "inchikey": "DFQUBYCHLQAFOW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7NO3/c1-6-4(7)2-3-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)", "smiles": "O=C(O)C=CC(=O)NC"}, {"compound_id": 3439339, "pref_name": "PMK103", "inchikey": "LQCPBWXYQJYVTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl3N4/c18-12-4-2-11(3-5-12)16-17(23-24(22-16)9-1-8-21)14-7-6-13(19)10-15(14)20/h2-7,10H,1,9H2", "smiles": "Clc1ccc(cc1)c2nn(CCC#N)nc2c3ccc(Cl)cc3Cl"}, {"compound_id": 3443220, "pref_name": "4-OXO-7-(PIPERAZIN-1-YL)-1-PROPYL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "DBSOWCYOIKJXDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O3/c1-2-7-20-11-14(17(22)23)16(21)13-4-3-12(10-15(13)20)19-8-5-18-6-9-19/h3-4,10-11,18H,2,5-9H2,1H3,(H,22,23)", "smiles": "CCCN1C=C(C(=O)O)C(=O)c2ccc(cc12)N3CCNCC3"}, {"compound_id": 3219621, "pref_name": "N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-D-METHIONYLGLYCYL-4-NITRO-3-PHENYL-L-ALANYL-L-PROLINAMIDE", "inchikey": "WEXMWHYFTKXIIM-PUHABZHSSA-N", "inchi": "InChI=1S/C35H47N7O10S/c1-35(2,3)52-34(49)39-27(19-22-9-13-24(43)14-10-22)31(46)38-26(15-17-53-4)30(45)37-20-29(44)40-32(47)28-6-5-16-41(28)33(48)25(36)18-21-7-11-23(12-8-21)42(50)51/h7-14,25-28,43H,5-6,15-20,36H2,1-4H3,(H,37,45)(H,38,46)(H,39,49)(H,40,44,47)/t25-,26-,27-,28-/m1/s1", "smiles": "CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3429435, "pref_name": "E-N-BENZOXAZOL-2-YL-N'-[1-PYRAZIN-2-YL-ETHYLIDENE]-HYDRAZINE ", "inchikey": "PKOHYWDPXJOSSM-RQZCQDPDSA-N", "inchi": "InChI=1S/C13H11N5O/c1-9(11-8-14-6-7-15-11)17-18-13-16-10-4-2-3-5-12(10)19-13/h2-8H,1H3,(H,16,18)/b17-9+", "smiles": "C\\C(=N/Nc1oc2ccccc2n1)\\c3cnccn3"}, {"compound_id": 2321601, "pref_name": "SODIUM 2,2-DIMETHYLBUTYRATE", "inchikey": "OOPXYEYPPHJHSE-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H12O2.Na/c1-4-6(2,3)5(7)8;/h4H2,1-3H3,(H,7,8);/q;+1/p-1", "smiles": "CCC(C)(C)C(=O)[O-].[Na+]"}, {"compound_id": 3204864, "pref_name": "2-BENZYL-5-METHYL-5-PROPYL-1,3-DIOXANE", "inchikey": "OYLVIOZNQQRAIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-3-9-15(2)11-16-14(17-12-15)10-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3/t14-,15+", "smiles": "CCCC1(C)COC(Cc2ccccc2)OC1"}, {"compound_id": 3211856, "pref_name": "((5-ARSONO-2-HYDROXYPHENYL)AMINO)METHANESULFINIC ACID, DISODIUM SALT", "inchikey": "MSEAHRGTAGLWGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10AsNO6S/c10-7-2-1-5(8(11,12)13)3-6(7)9-4-16(14)15/h1-3,9-10H,4H2,(H,14,15)(H2,11,12,13)", "smiles": "[Na+].[Na+].Oc1ccc(cc1NC[S]([O-])=O)[As](O)([O-])=O"}, {"compound_id": 3428895, "pref_name": "(E)-N'-(2-FLUOROBENZYLIDENE)ISONICOTINOHYDRAZIDE ", "inchikey": "ZOENMAIIAUYBFV-CXUHLZMHSA-N", "inchi": "InChI=1S/C13H10FN3O/c14-12-4-2-1-3-11(12)9-16-17-13(18)10-5-7-15-8-6-10/h1-9H,(H,17,18)/b16-9+", "smiles": "Fc1ccccc1\\C=N\\NC(=O)c2ccncc2"}, {"compound_id": 3232740, "pref_name": "7-(4-HYDROXYBUTOXY)-3,4,4A,5,6,7,8,8A-OCTAHYDRO-2H-CHROMEN-2-OL", "inchikey": "DUMLRPFNBDKIFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O4/c14-7-1-2-8-16-11-5-3-10-4-6-13(15)17-12(10)9-11/h10-15H,1-9H2", "smiles": "C(CCOC1CCC2CCC(O)OC2C1)CO"}, {"compound_id": 3222437, "pref_name": "2H-1,3-BENZOXAZINE, 6,6'-(1-METHYLETHYLIDENE)BIS[3,4-DIHYDRO-3-PHENYL-", "inchikey": "NAEJIUKUFIHRKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H30N2O2/c1-31(2,25-13-15-29-23(17-25)19-32(21-34-29)27-9-5-3-6-10-27)26-14-16-30-24(18-26)20-33(22-35-30)28-11-7-4-8-12-28/h3-18H,19-22H2,1-2H3", "smiles": "CC(C)(c1cc2c(OCN(C2)c2ccccc2)cc1)c1cc2c(OCN(C2)c2ccccc2)cc1"}, {"compound_id": 3259220, "pref_name": "BENZALDEHYDE PHENYLHYDRAZONE", "inchikey": "JGOAZQAXRONCCI-SDNWHVSQSA-N", "inchi": "InChI=1/C13H12N2/c1-3-7-12(8-4-1)11-14-15-13-9-5-2-6-10-13/h1-11,15H", "smiles": "N(=CC=1C=CC=CC1)NC=2C=CC=CC2"}, {"compound_id": 3451816, "pref_name": "(E)-3,5,7,16-TETRAMETHYLHEPTADEC-2-EN-1-YL ACETATE", "inchikey": "YOKQQBWIWJYSNO-RCCKNPSSSA-N", "inchi": "InChI=1S/C23H44O2/c1-19(2)13-11-9-7-8-10-12-14-20(3)17-22(5)18-21(4)15-16-25-23(6)24/h15,19-20,22H,7-14,16-18H2,1-6H3/b21-15+", "smiles": "CC(C)CCCCCCCCC(C)CC(C)C\\C(=C\\COC(=O)C)\\C"}, {"compound_id": 3442680, "pref_name": "5,6-DIMETHOXY-2-{1-[3-NITROANILINO(THIOXO)METHYL]-4-PIPERIDYL-METHYL}-1-INDANONE", "inchikey": "BLEOEGMIKLUXCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O5S/c1-31-21-12-16-11-17(23(28)20(16)14-22(21)32-2)10-15-6-8-26(9-7-15)24(33)25-18-4-3-5-19(13-18)27(29)30/h3-5,12-15,17H,6-11H2,1-2H3,(H,25,33)", "smiles": "COc1cc2CC(CC3CCN(CC3)C(=S)Nc4cccc(c4)[N+](=O)[O-])C(=O)c2cc1OC"}, {"compound_id": 3231545, "pref_name": "METHYL (4-NITROPHENYL)CARBAMATE", "inchikey": "DAWCBJXIGOELKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O4/c1-14-8(11)9-6-2-4-7(5-3-6)10(12)13/h2-5H,1H3,(H,9,11)", "smiles": "COC(=O)Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3223500, "pref_name": "ETOFIBRATE", "inchikey": "XXRVYAFBUDSLJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3", "smiles": "CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1"}, {"compound_id": 3256912, "pref_name": "2,4-DIHYDROXYBENZYLAMMONIUM METHANESULPHONATE", "inchikey": "ZCDHBCPBEWMUIY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO2.CH4O3S/c8-4-5-1-2-6(9)3-7(5)10;1-5(2,3)4/h1-3,9-10H,4,8H2;1H3,(H,2,3,4)", "smiles": "O=S(=O)([O-])C.OC1=CC=C(C(O)=C1)C[NH3+]"}, {"compound_id": 3243033, "pref_name": "DIHYDRO-3-OCTYLFURAN-2,5-DIONE", "inchikey": "OAJCSERLBQROJC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h10H,2-9H2,1H3", "smiles": "O=C1OC(=O)C(C1)CCCCCCCC"}, {"compound_id": 3199789, "pref_name": "2-CHLORO-4'-FLUORO-5-(TRIFLUOROMETHYL)BENZOPHENONE", "inchikey": "WOLOCKQZPBSLPY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H7ClF4O/c15-12-6-3-9(14(17,18)19)7-11(12)13(20)8-1-4-10(16)5-2-8/h1-7H", "smiles": "O=C(C1=CC=C(F)C=C1)C2=CC(=CC=C2Cl)C(F)(F)F"}, {"compound_id": 3445439, "pref_name": "(E)-4-(3-(4-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)-2-OXOBUT-3-ENOIC ACID", "inchikey": "QFLUBNKJEUXJPI-FMIVXFBMSA-N", "inchi": "InChI=1S/C20H16N2O4/c1-26-17-10-7-14(8-11-17)19-15(9-12-18(23)20(24)25)13-22(21-19)16-5-3-2-4-6-16/h2-13H,1H3,(H,24,25)/b12-9+", "smiles": "COc1ccc(cc1)c2nn(cc2\\C=C\\C(=O)C(=O)O)c3ccccc3"}, {"compound_id": 3454062, "pref_name": "N-(3,5-DICHLORO-4-(CYANOMETHOXY)PHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "RIFJDZNMNAUSEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11Cl2N3O2/c1-2-18-16-7-15-8-5-9(12)11(10(13)6-8)17-4-3-14/h5-7H,2,4H2,1H3,(H,15,16)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(OCC#N)c(Cl)c1"}, {"compound_id": 3432225, "pref_name": "BITERTANOL", "inchikey": "VGPIBGGRCVEHQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3", "smiles": "CC(C)(C)C(O)C(Oc1ccc(cc1)c2ccccc2)n3cncn3"}, {"compound_id": 3241190, "pref_name": "TETRABENZYLTHIURAM DISULFIDE", "inchikey": "WITDFSFZHZYQHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H28N2S4/c33-29(31(21-25-13-5-1-6-14-25)22-26-15-7-2-8-16-26)35-36-30(34)32(23-27-17-9-3-10-18-27)24-28-19-11-4-12-20-28/h1-20H,21-24H2", "smiles": "S=C(SSC(=S)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 3228055, "pref_name": "CADUSAFOS", "inchikey": "KXRPCFINVWWFHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3", "smiles": "CCC(C)SP(=O)(OCC)SC(C)CC"}, {"compound_id": 3431371, "pref_name": "N-FURFURYLIDENE-P-TOLUIDINE", "inchikey": "DGEJSIQDHCQUSU-LCYFTJDESA-N", "inchi": "InChI=1S/C12H11NO/c1-10-4-6-11(7-5-10)13-9-12-3-2-8-14-12/h2-9H,1H3/b13-9-", "smiles": "Cc1ccc(cc1)\\N=C/c2occc2"}, {"compound_id": 3250935, "pref_name": "O-MERCAPTO-N,N-DIMETHYLBENZAMIDE", "inchikey": "FXRWSGAWEVMMJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NOS/c1-10(2)9(11)7-5-3-4-6-8(7)12/h3-6,12H,1-2H3", "smiles": "CN(C)C(=O)c1c(S)cccc1"}, {"compound_id": 3253834, "pref_name": "HUK 978", "inchikey": "FSWCCDQGXZITPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N9O2S3/c1-19-8(13)17-24(20,21)18-9(19)14-2-3-22-4-6-5-23-10(15-6)16-7(11)12/h5H,2-4H2,1H3,(H2,13,17)(H,14,18)(H4,11,12,15,16)", "smiles": "CN1C(=N[S](=O)(=O)N=C1NCCSCc2csc(N=C(N)N)n2)N"}, {"compound_id": 3446554, "pref_name": "3-CHLORO-N-(2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "DZBDRIXEAPQRRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5ClF6N4O4/c14-7-1-6(13(18,19)20)4-21-11(7)22-10-8(23(25)26)2-5(12(15,16)17)3-9(10)24(27)28/h1-4H,(H,21,22)", "smiles": "[O-][N+](=O)c1cc(cc(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3451322, "pref_name": "3-ACETYL-5-[4-(2,5-DIMETHYLPYRROL-1-YL)PHENYL]-2-(2-CHLORO PHENYL)-2,3-DIHYDRO-1,3,4-OXADIAZOLE", "inchikey": "JXEVRNIIFAUBJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClN3O2/c1-14-8-9-15(2)25(14)18-12-10-17(11-13-18)21-24-26(16(3)27)22(28-21)19-6-4-5-7-20(19)23/h4-13,22H,1-3H3", "smiles": "CC(=O)N1N=C(OC1c2ccccc2Cl)c3ccc(cc3)n4c(C)ccc4C"}, {"compound_id": 3238943, "pref_name": "4-(1-ETHOXY-1-METHYLETHYL)-1-METHYLCYCLOHEXENE", "inchikey": "LWKGCNDRHJSSMK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-5-13-12(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3", "smiles": "O(CC)C(C)(C)C1CC=C(C)CC1"}, {"compound_id": 3194751, "pref_name": "N,N'-BIS(2,4-DINITROPHENYL)-L-CYSTEINE", "inchikey": "UMGXLEJJKAWCHT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N6O12S2/c25-17(26)13(19-11-3-1-9(21(29)30)5-15(11)23(33)34)7-37-38-8-14(18(27)28)20-12-4-2-10(22(31)32)6-16(12)24(35)36/h1-6,13-14,19-20H,7-8H2,(H,25,26)(H,27,28)", "smiles": "O=C(O)C(NC1=CC=C(C=C1N(=O)=O)N(=O)=O)CSSCC(NC2=CC=C(C=C2N(=O)=O)N(=O)=O)C(=O)O"}, {"compound_id": 3454474, "pref_name": "(E)-METHYL 2-(2-((4-ISOPROPYL-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "NBYJBVJOTDSHCU-KGENOOAVSA-N", "inchi": "InChI=1S/C24H24O6/c1-15(2)20-12-23(25)30-22-11-17(9-10-19(20)22)29-13-16-7-5-6-8-18(16)21(14-27-3)24(26)28-4/h5-12,14-15H,13H2,1-4H3/b21-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C(=CC(=O)Oc3c2)C(C)C"}, {"compound_id": 3195354, "pref_name": "(R)-3-CHLORODIHYDROFURAN-2(3H)-ONE", "inchikey": "OARNHESMASZJCO-GSVOUGTGSA-N", "inchi": "InChI=1S/C4H5ClO2/c5-3-1-2-7-4(3)6/h3H,1-2H2/t3-/m0/s1", "smiles": "ClC1CCOC1=O"}, {"compound_id": 3230676, "pref_name": "OCTAPINOL", "inchikey": "RWMSXNCJNSILON-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H31NO/c1-3-5-14(6-4-2)13-15-7-9-16(10-8-15)11-12-17/h14-15,17H,3-13H2,1-2H3", "smiles": "CCCC(CCC)CC1CCN(CCO)CC1"}, {"compound_id": 3439639, "pref_name": "6-[2-(4-NITROPHENYL)-4-OXO-THIAZOLIDINE-3-YL]-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZINE-7-CARBONITRILE", "inchikey": "KZSJLQQPPANZFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23N5O5S/c22-12-16-17-2-1-7-24(17)21(28,23-8-10-31-11-9-23)19(16)25-18(27)13-32-20(25)14-3-5-15(6-4-14)26(29)30/h3-6,19-20,28H,1-2,7-11,13H2", "smiles": "OC1(C(N2C(SCC2=O)c3ccc(cc3)[N+](=O)[O-])C(=C4CCCN14)C#N)N5CCOCC5"}, {"compound_id": 3433232, "pref_name": "1-(DIMETHOXYPHOSPHORYL)BUTYL 2-(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "RDVVZFJYIDVUAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19Cl2O6P/c1-4-5-14(23(18,19-2)20-3)22-13(17)9-21-12-7-6-10(15)8-11(12)16/h6-8,14H,4-5,9H2,1-3H3", "smiles": "CCCC(OC(=O)COc1ccc(Cl)cc1Cl)P(=O)(OC)OC"}, {"compound_id": 3453357, "pref_name": "2,5-DICHLORO-N-(2-CHLORO-4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "XMOROKRPCMAQKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3N2O4S/c13-7-1-3-9(14)12(5-7)22(20,21)16-11-4-2-8(17(18)19)6-10(11)15/h1-6,16H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c(Cl)c1"}, {"compound_id": 3254404, "pref_name": "HEXANEDIOIC ACID, BIS[2-(DIETHYLAMINO)ETHYL] ESTER", "inchikey": "RGAMPJYGTCSRAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36N2O4/c1-5-19(6-2)13-15-23-17(21)11-9-10-12-18(22)24-16-14-20(7-3)8-4/h5-16H2,1-4H3", "smiles": "CCN(CC)CCOC(=O)CCCCC(=O)OCCN(CC)CC"}, {"compound_id": 3445130, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 2-CHLORO-5-FLUOROBENZOATE", "inchikey": "XWZWYVRTHCFXOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11ClFNO4/c18-14-6-5-10(19)9-13(14)17(23)24-8-7-20-15(21)11-3-1-2-4-12(11)16(20)22/h1-6,9H,7-8H2", "smiles": "Fc1ccc(Cl)c(c1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3433901, "pref_name": "2-CHLORO-5-(((E)-2-(NITRO((E)-(2-NITROPHENYL)DIAZENYL)METHYLENE)-IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "CXXZWRJMVABSNG-YZORZNRUSA-N", "inchi": "InChI=1S/C16H14ClN7O4/c17-14-6-5-11(9-19-14)10-22-8-7-18-15(22)16(24(27)28)21-20-12-3-1-2-4-13(12)23(25)26/h1-6,9,18H,7-8,10H2/b16-15+,21-20+", "smiles": "[O-][N+](=O)\\C(=C\\1/NCCN1Cc2ccc(Cl)nc2)\\N=Nc3ccccc3[N+](=O)[O-]"}, {"compound_id": 3249117, "pref_name": "2-[3-(TRIMETHOXYSILYL)PROPYL]ISOTHIOURONIUM CHLORIDE", "inchikey": "BCZMKSMVRLGRFS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H18N2O3SSi.ClH/c1-10-14(11-2,12-3)6-4-5-13-7(8)9;/h4-6H2,1-3H3,(H3,8,9);1H", "smiles": "[Cl-].O(C)[Si](OC)(OC)CCCSC(N)=[NH2+]"}, {"compound_id": 3231540, "pref_name": "(E)-CROTONIC ACID", "inchikey": "LDHQCZJRKDOVOX-NSCUHMNNSA-N", "inchi": "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+", "smiles": "CC=CC(O)=O"}, {"compound_id": 3230601, "pref_name": "1-ISOCYANATO-3-[(2-ISOCYANATOCYCLOHEXYL)METHYL]-2-METHYLCYCLOHEXANE", "inchikey": "KDAXAQDZNIOWKC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24N2O2/c1-12-13(6-4-8-15(12)17-10-19)9-14-5-2-3-7-16(14)18-11-20/h12-16H,2-9H2,1H3", "smiles": "O=C=NC1CCCCC1CC2CCCC(N=C=O)C2C"}, {"compound_id": 3210522, "pref_name": "3-PYRIDINECARBOXYLIC ACID, 2-(AMINOSULFONYL)-6-(TRIFLUOROMETHYL)-, METHYL ESTER", "inchikey": "NMNFYPVABNEKPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7F3N2O4S/c1-17-7(14)4-2-3-5(8(9,10)11)13-6(4)18(12,15)16/h2-3H,1H3,(H2,12,15,16)", "smiles": "COC(=O)c1ccc(nc1S(N)(=O)=O)C(F)(F)F"}, {"compound_id": 3440299, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-((TETRAHYDROFURAN-3-YL)METHYLAMINO)HEX-2-ENOATE", "inchikey": "MTUQSCSAZBOFPC-PFONDFGASA-N", "inchi": "InChI=1S/C16H26N2O4/c1-3-5-15(18-11-13-6-7-21-12-13)14(10-17)16(19)22-9-8-20-4-2/h13,18H,3-9,11-12H2,1-2H3/b15-14-", "smiles": "CCC\\C(=C(/C#N)\\C(=O)OCCOCC)\\NCC1CCOC1"}, {"compound_id": 3453673, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-4-CHLOROBENZYL OXIME", "inchikey": "AGUXXUPYKDQBNC-JUDCTDMSSA-N", "inchi": "InChI=1S/C20H19ClN4O2/c1-25-12-11-22-20(25)19(24-26-2)18-6-4-3-5-16(18)13-23-27-14-15-7-9-17(21)10-8-15/h3-13H,14H2,1-2H3/b23-13+,24-19+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OCc2ccc(Cl)cc2)\\c3nccn3C"}, {"compound_id": 3431736, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-(OXETAN-3-YLAMINO)CYCLOPENTANECARBOXAMIDE", "inchikey": "PZMOITHVAJIGRQ-APWZRJJASA-N", "inchi": "InChI=1S/C21H26F6N2O2/c1-12(2)19(4-3-16(8-19)29-17-10-31-11-17)18(30)28-9-13-5-14(20(22,23)24)7-15(6-13)21(25,26)27/h5-7,12,16-17,29H,3-4,8-11H2,1-2H3,(H,28,30)/t16-,19+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2COC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3259365, "pref_name": "2-HYDROXY-1,2-BIS(METHOXYPHENYL)ETHAN-1-ONE", "inchikey": "CKZXADVHFFKWKQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16O4/c1-19-13-9-5-3-7-11(13)15(17)16(18)12-8-4-6-10-14(12)20-2/h3-10,15,17H,1-2H3", "smiles": "O=C(C=1C=CC=CC1OC)C(O)C=2C=CC=CC2OC"}, {"compound_id": 3206687, "pref_name": "N-((4-PHENYL-4-PIPERIDINYL)METHYL)ACETAMIDE", "inchikey": "SGMDFWKELXIHQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O/c1-12(17)16-11-14(7-9-15-10-8-14)13-5-3-2-4-6-13/h2-6,15H,7-11H2,1H3,(H,16,17)", "smiles": "CC(=O)NCC1(CCNCC1)c1ccccc1"}, {"compound_id": 3450055, "pref_name": "ISO-ISARIIN B", "inchikey": "DSWZWPQYGALTJZ-YLYRUQHFSA-N", "inchi": "InChI=1S/C30H53N5O7/c1-10-11-12-19(8)22-14-23(36)31-15-24(37)34-25(17(4)5)29(40)33-21(13-16(2)3)28(39)32-20(9)27(38)35-26(18(6)7)30(41)42-22/h16-22,25-26H,10-15H2,1-9H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t19?,20-,21+,22?,25-,26+/m0/s1", "smiles": "CCCCC(C)C1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O1"}, {"compound_id": 3431637, "pref_name": "3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-1-((DIBUTYLAMINO)METHYL)INDOLIN-2-ONE", "inchikey": "GQVHCPYUZTZNGW-LSWMGQQCSA-N", "inchi": "InChI=1S/C31H39ClN6O4/c1-6-8-12-37(13-9-7-2)19-38-24-11-10-22(32)17-23(24)27(30(38)39)35-31-34-18-21(29(33)36-31)14-20-15-25(40-3)28(42-5)26(16-20)41-4/h10-11,15-18H,6-9,12-14,19H2,1-5H3,(H2,33,34,36)/b35-27-", "smiles": "CCCCN(CCCC)CN1C(=O)\\C(=N/c2ncc(Cc3cc(OC)c(OC)c(OC)c3)c(N)n2)\\c4cc(Cl)ccc14"}, {"compound_id": 3240144, "pref_name": "(1,1'-BIPHENYL)-4-OL, 3,5-DICHLORO-", "inchikey": "HHFXDKAXCKUSIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H", "smiles": "Oc1c(Cl)cc(cc1Cl)-c1ccccc1"}, {"compound_id": 2318616, "pref_name": "MAGNESIUM OROTATE", "inchikey": "QWLHYYKDLOVBNV-UHFFFAOYSA-L", "inchi": "InChI=1S/2C5H4N2O4.Mg/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2", "smiles": "O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.[Mg+2]"}, {"compound_id": 3453075, "pref_name": "2-(1-(4-(4-BENZYLIDENE-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "KSVBGTOGMYLUDJ-SKLSXVDLSA-N", "inchi": "InChI=1S/C20H19N5OS/c1-13(23-24-20(21)27)16-8-10-17(11-9-16)25-14(2)22-18(19(25)26)12-15-6-4-3-5-7-15/h3-12H,1-2H3,(H3,21,24,27)/b18-12+,23-13+", "smiles": "C\\C(=N/NC(=S)N)\\c1ccc(cc1)N2C(=N\\C(=C\\c3ccccc3)\\C2=O)C"}, {"compound_id": 3207596, "pref_name": "[1,1'-BINAPHTHALENE]-2,2'-DIOL", "inchikey": "PPTXVXKCQZKFBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H", "smiles": "Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12"}, {"compound_id": 3212591, "pref_name": "CLODINAFOP", "inchikey": "YUIKUTLBPMDDNQ-MRVPVSSYSA-N", "inchi": "InChI=1S/C14H11ClFNO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1", "smiles": "C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(O)=O"}, {"compound_id": 3196496, "pref_name": "N-CARBAMOYL-2-(PROPAN-2-YL)PENT-4-ENAMIDE", "inchikey": "KSUUMAWCGDNLFK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)", "smiles": "O=C(N)NC(=O)C(CC=C)C(C)C"}, {"compound_id": 3428096, "pref_name": "(E)-3-(4-NITROPHENYL)-1-PHENYLPROP-2-EN-1-ONE ", "inchikey": "WDZGGAFMGIOIQS-DHZHZOJOSA-N", "inchi": "InChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\C(=O)c2ccccc2)cc1"}, {"compound_id": 3260356, "pref_name": "HEXAFLUOROAMYLENE GLYCOL", "inchikey": "IELVMUPSWDZWSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6F6O2/c6-3(7,1-12)5(10,11)4(8,9)2-13/h12-13H,1-2H2", "smiles": "OCC(F)(F)C(F)(F)C(F)(F)CO"}, {"compound_id": 3261150, "pref_name": "PENTANOIC ACID, (3Z)-3-HEXEN-1-YL ESTER", "inchikey": "XPFTVTFOOTVHIA-ALCCZGGFSA-N", "inchi": "InChI=1/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3", "smiles": "CCCCC(=O)OCCC=C/CC"}, {"compound_id": 3211686, "pref_name": "METAZOCINE", "inchikey": "YGSVZRIZCHZUHB-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3", "smiles": "OC1=CC=C2C(=C1)C3(C)CCN(C)C(C2)C3C"}, {"compound_id": 3453411, "pref_name": "N-BUTYL-3-(4-ISOPROPYLPHENYL)ACRYLAMIDE", "inchikey": "OZLTWVBQNUPIQF-DHZHZOJOSA-N", "inchi": "InChI=1S/C16H23NO/c1-4-5-12-17-16(18)11-8-14-6-9-15(10-7-14)13(2)3/h6-11,13H,4-5,12H2,1-3H3,(H,17,18)/b11-8+", "smiles": "CCCCNC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3257834, "pref_name": "DIBENZOFURAN-2,8-BIS(SULPHONOHYDRAZIDE)", "inchikey": "UIUWCVSRSKMUET-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12N4O5S2/c13-15-22(17,18)7-1-3-11-9(5-7)10-6-8(23(19,20)16-14)2-4-12(10)21-11/h1-6,15-16H,13-14H2", "smiles": "O=S(=O)(NN)C=1C=CC=2OC3=CC=C(C=C3C2C1)S(=O)(=O)NN"}, {"compound_id": 3211393, "pref_name": "2,2'-[6-(4-METHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIYL]BIS{5-[(2-ETHYLHEXYL)OXY]PHENOL}", "inchikey": "XVAMCHGMPYWHNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3", "smiles": "COC1=CC=C(C=C1)C1=NC(=NC(=N1)C1=C(C=C(C=C1)OCC(CCCC)CC)O)C1=C(C=C(C=C1)OCC(CCCC)CC)O"}, {"compound_id": 3219503, "pref_name": "N-PALMITOYLGLYCINE", "inchikey": "KVTFEOAKFFQCCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCC(=O)O"}, {"compound_id": 3250985, "pref_name": "HEXANOIC ACID, 6-AMINO-, 2,2-BIS(HYDROXYMETHYL)BUTYL ESTER", "inchikey": "DWVOZKAOIUGQCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25NO4/c1-2-12(8-14,9-15)10-17-11(16)6-4-3-5-7-13/h14-15H,2-10,13H2,1H3", "smiles": "CCC(CO)(CO)COC(=O)CCCCCN"}, {"compound_id": 3243416, "pref_name": "FURAN, TETRAHYDRO-2,5-DIMETHOXY-", "inchikey": "GFISDBXSWQMOND-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-7-5-3-4-6(8-2)9-5/h5-6H,3-4H2,1-2H3", "smiles": "COC1CCC(OC)O1"}, {"compound_id": 3198548, "pref_name": "2-AMMONIO-1-METHYLETHYL SULPHATE", "inchikey": "FUJGHFAISHTYGC-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9NO4S/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H,5,6,7)", "smiles": "O=S(=O)(O)OC(C)CN"}, {"compound_id": 3196632, "pref_name": "3,6,9,12-TETRAOXATETRADECANE-1,14-DIYL DIACRYLATE", "inchikey": "IJUOZEBZJUUBNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O8/c1-3-15(17)23-13-11-21-9-7-19-5-6-20-8-10-22-12-14-24-16(18)4-2/h3-4H,1-2,5-14H2", "smiles": "C=CC(=O)OCCOCCOCCOCCOCCOC(=O)C=C"}, {"compound_id": 3261098, "pref_name": "4-AMINO-6-METHOXY-O-CRESOL HYDROCHLORIDE", "inchikey": "UZDALMGXMCEZNW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO2.ClH/c1-5-3-6(9)4-7(11-2)8(5)10;/h3-4,10H,9H2,1-2H3;1H", "smiles": "Cl.OC1=C(OC)C=C(N)C=C1C"}, {"compound_id": 3459189, "pref_name": "4-(1H-INDOLE-2-CARBONYL)-1-(THIOPHEN-2-YLMETHYL)PIPERAZINE-2,6-DIONE", 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"inchikey": "RKXNZRPQSOPPRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20F6N2O3.C2H4O2/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11;1-2(3)4/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26);1H3,(H,3,4)", "smiles": "CC(=O)O.O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F"}, {"compound_id": 3442868, "pref_name": "7-(OCTYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "RPIPVFIWNWEUDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO3/c1-2-3-4-5-6-7-11-20-14-8-9-16-15(13-14)17(19)18-10-12-21-16/h8-9,13H,2-7,10-12H2,1H3,(H,18,19)", "smiles": "CCCCCCCCOc1ccc2OCCNC(=O)c2c1"}, {"compound_id": 3233395, "pref_name": "2,2'-((2-METHYL-1-(1-METHYLETHYL)PROPYL)IMINO)BISETHANOL", "inchikey": "LTRVNMADAVPVJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H25NO2/c1-9(2)11(10(3)4)12(5-7-13)6-8-14/h9-11,13-14H,5-8H2,1-4H3", "smiles": "CC(C)C(C(C)C)N(CCO)CCO"}, {"compound_id": 2324888, "pref_name": "EPRENETAPOPT", "inchikey": "BGBNULCRKBVAKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3", "smiles": "COCC1(CO)C(=O)C2CCN1CC2"}, {"compound_id": 3446571, "pref_name": "3-CHLORO-N-(3,5-DICHLORO-2,4-DINITROPHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "NGXUHBNJFMUDRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl3F3N4O4/c13-5-2-7(10(22(25)26)8(15)9(5)21(23)24)20-11-6(14)1-4(3-19-11)12(16,17)18/h1-3H,(H,19,20)", "smiles": "[O-][N+](=O)c1c(Cl)cc(Nc2ncc(cc2Cl)C(F)(F)F)c(c1Cl)[N+](=O)[O-]"}, {"compound_id": 3436794, "pref_name": "2,5-BIS(2,3-DIHYDROXYBENZYLIDENE)CYCLOPENTANONE", "inchikey": "RZBFLDRLUBQEAL-UTLPMFLDSA-N", "inchi": "InChI=1S/C19H16O5/c20-15-5-1-3-11(18(15)23)9-13-7-8-14(17(13)22)10-12-4-2-6-16(21)19(12)24/h1-6,9-10,20-21,23-24H,7-8H2/b13-9+,14-10+", "smiles": "Oc1cccc(\\C=C\\2/CC\\C(=C/c3cccc(O)c3O)\\C2=O)c1O"}, {"compound_id": 3252242, "pref_name": "4-ETHYL-2,6-DIMETHOXYPHENOL", "inchikey": "PJWDIHUFLXQRFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h5-6,11H,4H2,1-3H3", "smiles": "CCC1=CC(=C(C(=C1)OC)O)OC;CCc1cc(OC)c(O)c(OC)c1"}, {"compound_id": 2320947, "pref_name": "HYDROMETHYLTHIONINE MESYLATE", "inchikey": "SPCMQFLNOVTUBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3S.2CH4O3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;2*1-5(2,3)4/h5-10,17H,1-4H3;2*1H3,(H,2,3,4)", "smiles": "CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2.CS(=O)(=O)O.CS(=O)(=O)O"}, {"compound_id": 3251936, "pref_name": "IODOACETYL CHLORIDE", "inchikey": "BSVMPWANOMFSPR-UHFFFAOYSA-N", "inchi": "InChI=1/C2H2ClIO/c3-2(5)1-4/h1H2", "smiles": "O=C(Cl)CI"}, {"compound_id": 2319311, "pref_name": "GOLOTIMOD", "inchikey": "CATMPQFFVNKDEY-YPMHNXCESA-N", "inchi": "InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1", "smiles": "N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O"}, {"compound_id": 3224458, "pref_name": "CALCIUM CHLORIDE HEXAHYDRATE", "inchikey": "QHFQAJHNDKBRBO-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.2ClH.6H2O/h;2*1H;6*1H2/q+2;;;;;;;;/p-2", "smiles": "O.O.O.O.O.O.Cl[Ca]Cl"}, {"compound_id": 3445759, "pref_name": "2-(4-CHLORO-3-NITROPHENYL)-1H-INDOLE-3-CARBALDEHYDE", "inchikey": "KZTZJWKGGRNBAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClN2O3/c16-12-6-5-9(7-14(12)18(20)21)15-11(8-19)10-3-1-2-4-13(10)17-15/h1-8,17H", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)c2[nH]c3ccccc3c2C=O"}, {"compound_id": 3442860, "pref_name": "4-((3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)METHYLENEAMINO)-3-(4-METHYLBENZYLOXY)-1-(MORPHOLINOMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "JPUYMGDDFYZFAW-RWPZCVJISA-N", "inchi": "InChI=1S/C25H26FN7O2S/c1-18-2-4-19(5-3-18)16-35-24-30-32(17-31-10-12-34-13-11-31)25(36)33(24)28-15-21-14-27-29-23(21)20-6-8-22(26)9-7-20/h2-9,14-15H,10-13,16-17H2,1H3,(H,27,29)/b28-15+", "smiles": "Cc1ccc(COC2=NN(CN3CCOCC3)C(=S)N2\\N=C\\c4c[nH]nc4c5ccc(F)cc5)cc1"}, {"compound_id": 2124847, "pref_name": "OXACILLIN SODIUM", "inchikey": "ZVIYWUUZWWBNMB-VICXVTCVSA-M", "inchi": "InChI=1S/C19H19N3O5S.Na.H2O/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1", "smiles": "Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]"}, {"compound_id": 3438896, "pref_name": "(R)-2-METHYL-3-(4-{2-[5-METHYL-2-(1LAMBDA*4*-THIOPYRAN-2-YL)-OXAZOL-4-YL]-ETHOXY}-PHENYL)-2-PHENOXY-PROPIONIC ACID", "inchikey": "QBGPJSSNXMJLKU-HHHXNRCGSA-O", "inchi": "InChI=1S/C27H25NO5S/c1-19-23(28-25(32-19)24-10-6-7-17-34-24)15-16-31-21-13-11-20(12-14-21)18-27(2,26(29)30)33-22-8-4-3-5-9-22/h3-14,17H,15-16,18H2,1-2H3/p+1/t27-/m1/s1", "smiles": "Cc1oc(nc1CCOc2ccc(C[C@@](C)(Oc3ccccc3)C(=O)O)cc2)c4cccc[s+]4"}, {"compound_id": 3219680, "pref_name": "3-ETHYLNONAN-3-OL", "inchikey": "NDQSUWBMIHEWOD-UHFFFAOYSA-N", "inchi": 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ACID", "inchikey": "RMWKFDCOCADQIU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h2,4,9H,1,3,5-8H2,(H,12,13)", "smiles": "O=CCCCCC=CCCC(=O)O"}, {"compound_id": 3229703, "pref_name": "HCDF (AS IMPURITY)", "inchikey": "VSDUQUBUJRNREH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-3-1-2-4-5(7(3)14)6-8(15)9(16)10(17)11(18)12(6)19-4/h1-2H", "smiles": "Clc1ccc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2c1Cl;ClC1=CC=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C1Cl"}, {"compound_id": 3242407, "pref_name": "(Z)-2-METHYLPENT-2-ENENITRILE", "inchikey": "MLPZAALXVQOBFB-XQRVVYSFSA-N", "inchi": "InChI=1/C6H9N/c1-3-4-6(2)5-7/h4H,3H2,1-2H3", "smiles": "CCC=C(C)/C#N"}, {"compound_id": 3258014, "pref_name": "IPROHEPTINE", "inchikey": "NKGYBXHAQAKSSG-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3/t11-/m0/s1", "smiles": "CC(C)CCCC(C)NC(C)C"}, {"compound_id": 3203693, "pref_name": "4,7-DIMETHYLOCTAN-1-OL", "inchikey": "UWAGZVFFZJGLJU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-9(2)6-7-10(3)5-4-8-11/h9-11H,4-8H2,1-3H3", "smiles": "OCCCC(C)CCC(C)C"}, {"compound_id": 3242933, "pref_name": "1-THIA-4-AZASPIRO[4.5]DECANE", "inchikey": "DEFXLTDEFZBBPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NS/c1-2-4-8(5-3-1)9-6-7-10-8/h9H,1-7H2", "smiles": "C1CSC2(CCCCC2)N1"}, {"compound_id": 3238629, "pref_name": "2-(PROP-2-YN-1-YLOXY)ETHANOL", "inchikey": "GHGCQQRMJCSIBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-2-4-7-5-3-6/h1,6H,3-5H2", "smiles": "OCCOCC#C"}, {"compound_id": 3243625, "pref_name": "(9Z,12R)-12-HYDROXYOCTADEC-9-ENOIC ACID", "inchikey": "WBHHMMIMDMUBKC-QJWNTBNXSA-N", "inchi": "InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1", "smiles": "CCCCCC[C@@H](O)CC=C/CCCCCCCC(O)=O"}, {"compound_id": 3251557, "pref_name": "7,2P-DIHYDROXYFLAVONE", "inchikey": "NUGPQONICGTVNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-9-5-6-11-13(18)8-15(19-14(11)7-9)10-3-1-2-4-12(10)17/h1-8,16-17H", "smiles": "c1ccc(c(c1)c1cc(=O)c2ccc(cc2o1)O)O"}, {"compound_id": 3456058, "pref_name": "(E)-2-(5-BUTYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "BIDRRDGOCWDOSL-NTEUORMPSA-N", "inchi": "InChI=1S/C11H16N4O3/c1-3-4-5-8-6-10(15-18-8)13-11(16)9(7-12)14-17-2/h8H,3-6H2,1-2H3,(H,13,15,16)/b14-9+", "smiles": "CCCCC1CC(=NO1)NC(=O)\\C(=N\\OC)\\C#N"}, {"compound_id": 3450542, "pref_name": "METHYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)BUTANOATE", "inchikey": "UGSKIDONMVDYMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N4O5S/c1-5-9(10(17)21-4)22(19,20)11-13-8-16(14-11)12(18)15(6-2)7-3/h8-9H,5-7H2,1-4H3", "smiles": "CCC(C(=O)OC)S(=O)(=O)c1ncn(n1)C(=O)N(CC)CC"}, {"compound_id": 3427119, "pref_name": "SID26659815 ", "inchikey": "ZMFJOSFCIPKJCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO4/c1-5-16-11(14)9-6(2)8(7(3)12-9)10(13)15-4/h12H,5H2,1-4H3", "smiles": "CCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C"}, {"compound_id": 3448594, "pref_name": "RAC-2-(3-(TRIFLUOROMETHYL)BENZYLTHIO)MORPHOLIN-3-ONE", "inchikey": "BVJYXEXXFVJPCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12F3NO2S/c13-12(14,15)9-3-1-2-8(6-9)7-19-11-10(17)16-4-5-18-11/h1-3,6,11H,4-5,7H2,(H,16,17)", "smiles": "FC(F)(F)c1cccc(CSC2OCCNC2=O)c1"}, {"compound_id": 3229687, "pref_name": "9,10-DICHLORO-12-(PHOSPHONOOXY)OCTADECANOIC ACID", "inchikey": "NZTGBAWFQMSCCA-UHFFFAOYSA-N", "inchi": "InChI=1/C18H35Cl2O6P/c1-2-3-4-8-11-15(26-27(23,24)25)14-17(20)16(19)12-9-6-5-7-10-13-18(21)22/h15-17H,2-14H2,1H3,(H,21,22)(H2,23,24,25)", "smiles": "O=C(O)CCCCCCCC(Cl)C(Cl)CC(OP(=O)(O)O)CCCCCC"}, {"compound_id": 3454405, "pref_name": "2,4,6-TRIS(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "DXUMYHZTYVPBEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Cl9N3/c7-4(8,9)1-16-2(5(10,11)12)18-3(17-1)6(13,14)15", "smiles": "ClC(Cl)(Cl)c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3234645, "pref_name": "2,4-DIFLUOROANISOLE", "inchikey": "CRMJLJFDPNJIQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3", "smiles": "COc1ccc(F)cc1F"}, {"compound_id": 3228535, "pref_name": "2-METHYL-1-(5-METHYL-2-THIENYL)PROPAN-1-ONE", "inchikey": "PFTMEBUEMCUIKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12OS/c1-6(2)9(10)8-5-4-7(3)11-8/h4-6H,1-3H3", "smiles": "CC(C)C(=O)c1ccc(C)s1"}, {"compound_id": 3442075, "pref_name": "3-BENZENESELENONYL-[1,2,4]TRIAZOLE-1-CARBOXYLIC ACID DIETHYLAMIDE", "inchikey": "KEEIHPGRTNTQFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N4O3Se/c1-3-16(4-2)13(18)17-10-14-12(15-17)21(19,20)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)[Se](=O)(=O)c2ccccc2"}, {"compound_id": 3448127, "pref_name": "3-ALLYL-2-METHOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "FPHYGJQRZLHFTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14NO2PS/c1-3-8-12-9-10-6-4-5-7-11(10)14-15(12,16)13-2/h3-7H,1,8-9H2,2H3", "smiles": "COP1(=S)Oc2ccccc2CN1CC=C"}, {"compound_id": 3214623, "pref_name": "(+/-)-NOREPINEPHRINE", "inchikey": "SFLSHLFXELFNJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2", "smiles": "NCC(O)c1ccc(O)c(O)c1"}, {"compound_id": 3215127, "pref_name": "2'-(3-BROMOBENZOYL)-2-NAPHTHOHYDRAZIDE", "inchikey": "SREIGOZTASQVSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13BrN2O2/c19-16-7-3-6-14(11-16)17(22)20-21-18(23)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H,(H,20,22)(H,21,23)", "smiles": "Brc1cccc(c1)C(=O)NNC(=O)c1ccc2ccccc2c1"}, {"compound_id": 3453316, "pref_name": "2-CYANO-N-CYCLOHEXYL-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "BOYVTGQSIOYQDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N3OS2/c1-17(2)12-8-19-14(10-15,20-9-12)13(18)16-11-6-4-3-5-7-11/h11-12H,3-9H2,1-2H3,(H,16,18)", "smiles": "CN(C)C1CSC(SC1)(C#N)C(=O)NC2CCCCC2"}, {"compound_id": 3426720, "pref_name": "CARVONE", "inchikey": "ULDHMXUKGWMISQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3", "smiles": "CC(=C)C1CC=C(C)C(=O)C1"}, {"compound_id": 3229251, "pref_name": "D-GLUCITOL 1,5-BIS(BROMOACETATE)", "inchikey": "IBSHJWOQTULFBH-NAXOPYRSSA-N", "inchi": "InChI=1S/C10H16Br2O8/c11-1-7(15)19-4-5(14)9(17)10(18)6(3-13)20-8(16)2-12/h5-6,9-10,13-14,17-18H,1-4H2/t5-,6+,9+,10+/m0/s1", "smiles": "OC[C@@H](OC(=O)CBr)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)CBr"}, {"compound_id": 3459494, "pref_name": "2-(5-(2-CHLORO-6-METHYLQUINOLIN-3-YL)-3-(2-FLUOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)THIAZOL-4(5H)-ONE", "inchikey": "OCFQKQFZVFZXQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClFN4OS/c1-12-6-7-17-13(8-12)9-15(21(23)25-17)19-10-18(14-4-2-3-5-16(14)24)27-28(19)22-26-20(29)11-30-22/h2-9,19H,10-11H2,1H3", "smiles": "Cc1ccc2nc(Cl)c(cc2c1)C3CC(=NN3C4=NC(=O)CS4)c5ccccc5F"}, {"compound_id": 3448225, "pref_name": "2-ETHYL-5-METHYLISOXAZOL-3(2H)-ONE", "inchikey": "BPNSGKWQEGJASY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO2/c1-3-7-6(8)4-5(2)9-7/h4H,3H2,1-2H3", "smiles": "CCN1OC(=CC1=O)C"}, {"compound_id": 3198531, "pref_name": "TERT-BUTYL N-(1,3-DIHYDRO-1,3-DIOXOISOINDOLYL) CARBONATE", "inchikey": "MCWXBNWFVFOQAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO5/c1-13(2,3)18-12(17)19-14-10(15)8-6-4-5-7-9(8)11(14)16/h4-7H,1-3H3", "smiles": "CC(C)(C)OC(=O)ON1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3223439, "pref_name": "BIS(2,4-DI-TERT-BUTYL-6-METHYLPHENYL)ETHYL PHOSPHITE", "inchikey": "ZEFSGHVBJCEKAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H51O3P/c1-16-33-36(34-27-21(2)17-23(29(4,5)6)19-25(27)31(10,11)12)35-28-22(3)18-24(30(7,8)9)20-26(28)32(13,14)15/h17-20H,16H2,1-15H3", "smiles": "CCOP(Oc1c(C)cc(cc1C(C)(C)C)C(C)(C)C)Oc1c(C)cc(cc1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3453101, "pref_name": "4-((4-BENZHYDRYLPIPERAZIN-1-YL)METHYL)-2-(2-(P-TOLYLOXYMETHYL)PHENYL)THIAZOLE", "inchikey": "FQYLTAWPUALPQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H35N3OS/c1-27-16-18-32(19-17-27)39-25-30-14-8-9-15-33(30)35-36-31(26-40-35)24-37-20-22-38(23-21-37)34(28-10-4-2-5-11-28)29-12-6-3-7-13-29/h2-19,26,34H,20-25H2,1H3", "smiles": "Cc1ccc(OCc2ccccc2c3nc(CN4CCN(CC4)C(c5ccccc5)c6ccccc6)cs3)cc1"}, {"compound_id": 3220659, "pref_name": "HMMM TP363", "inchikey": "GSRBPSZSSSOAHJ-UHFFFAOYSA-N", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(CO)CO"}, {"compound_id": 3233010, "pref_name": "1,3,5-TRIAZINE-2,4-DIAMINE, 6-[2-(2-METHYL-1H-IMIDAZOL-1-YL)ETHYL]-", "inchikey": "DRQWQDPSMJHCCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N7/c1-6-12-3-5-16(6)4-2-7-13-8(10)15-9(11)14-7/h3,5H,2,4H2,1H3,(H4,10,11,13,14,15)", "smiles": "Cc1nccn1CCc1nc(N)nc(N)n1"}, {"compound_id": 3429134, "pref_name": "3-(1H-INDOL-3-YL)-4-(O-TOLYLAMINO)-1H-PYRROLE-2,5-DIONE ", "inchikey": "TVOJDYAAOOQGPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O2/c1-11-6-2-4-8-14(11)21-17-16(18(23)22-19(17)24)13-10-20-15-9-5-3-7-12(13)15/h2-10,20H,1H3,(H2,21,22,23,24)", "smiles": "Cc1ccccc1NC2=C(C(=O)NC2=O)c3c[nH]c4ccccc34"}, {"compound_id": 3218959, "pref_name": "7-(3-CHLOROPROPYL)THEOPHYLLINE", "inchikey": "MORVOYPJRATMRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3", "smiles": "Cn1c2c(n(CCCCl)cn2)c(=O)n(C)c1=O"}, {"compound_id": 3245464, "pref_name": "2-METHYLBUTYRIC ANHYDRIDE", "inchikey": "WRTPVONNQPWNRH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O3/c1-5-7(3)9(11)13-10(12)8(4)6-2/h7-8H,5-6H2,1-4H3", "smiles": "O=C(OC(=O)C(C)CC)C(C)CC"}, {"compound_id": 3234323, "pref_name": "4-((TRIETHOXYSILYL)METHYL)MORPHOLINE", "inchikey": "UOCZMUZYGLTGHO-UHFFFAOYSA-N", "smiles": "C(C)O[Si](OCC)(OCC)CN1CCOCC1"}, {"compound_id": 3454100, "pref_name": "N,N-DIMETHYL-N'-TOSYLCYCLOHEXANECARBOXIMIDAMIDE", "inchikey": "HVLHSFNMMDTTGV-MSUUIHNZSA-N", "inchi": "InChI=1S/C16H24N2O2S/c1-13-9-11-15(12-10-13)21(19,20)17-16(18(2)3)14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3/b17-16-", "smiles": "CN(C)\\C(=N/S(=O)(=O)c1ccc(C)cc1)\\C2CCCCC2"}, {"compound_id": 3437020, "pref_name": "2-(3-CHLORO-4-FLUOROPHENYLIMINO)-5-(3-NITROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "DNZKYQXOFJVXKF-AUWJEWJLSA-N", "inchi": "InChI=1S/C16H9ClFN3O3S/c17-12-8-10(4-5-13(12)18)19-16-20-15(22)14(25-16)7-9-2-1-3-11(6-9)21(23)24/h1-8H,(H,19,20,22)/b14-7-", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\2/S\\C(=N\\c3ccc(F)c(Cl)c3)\\NC2=O)c1"}, {"compound_id": 3431873, "pref_name": "CIS-N-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)-2-FLUOROPHENYL)-5,7-DIMETHYLBENZO[D]OXAZOL-2-AMINE", "inchikey": "BCCBBFDXEPUOFF-SZPZYZBQSA-N", "inchi": "InChI=1S/C31H36FN9O/c1-18-14-19(2)28-25(15-18)37-31(42-28)36-24-9-4-20(16-23(24)32)27-26-29(33)34-17-35-30(26)41(38-27)22-7-5-21(6-8-22)40-12-10-39(3)11-13-40/h4,9,14-17,21-22H,5-8,10-13H2,1-3H3,(H,36,37)(H2,33,34,35)/t21-,22+", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3nc(c4ccc(Nc5oc6c(C)cc(C)cc6n5)c(F)c4)c7c(N)ncnc37"}, {"compound_id": 3213854, "pref_name": "6-CHLORO-1,2-DIHYDRO-2,2,4-TRIMETHYLQUINOLINE", "inchikey": "XQGISKQNLSPHNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClN/c1-8-7-12(2,3)14-11-5-4-9(13)6-10(8)11/h4-7,14H,1-3H3", "smiles": "CC1=CC(C)(C)Nc2c1cc(Cl)cc2"}, {"compound_id": 3198781, "pref_name": "CARBONATE", "inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-L", "inchi": "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2", "smiles": "C(=O)([O-])[O-]"}, {"compound_id": 3438614, "pref_name": "1-BIPHENYLYL-3-(2''-CHLOROPHENYL)-2-PROPEN-1-ONE", "inchikey": "MYXIXLDIEIKQAU-CCEZHUSRSA-N", "inchi": "InChI=1S/C21H15ClO/c22-20-9-5-4-8-18(20)14-15-21(23)19-12-10-17(11-13-19)16-6-2-1-3-7-16/h1-15H/b15-14+", "smiles": "Clc1ccccc1\\C=C\\C(=O)c2ccc(cc2)c3ccccc3"}, {"compound_id": 3218917, "pref_name": "METHYL 1,3-DICHLORO-6-(TRIFLUOROMETHYL)PHENANTHREN-9-CARBOXYLATE", "inchikey": "AIKJZSWXLMBBJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9Cl2F3O2/c1-24-16(23)14-7-13-12(5-9(18)6-15(13)19)11-4-8(17(20,21)22)2-3-10(11)14/h2-7H,1H3", "smiles": "COC(=O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F"}, {"compound_id": 3229441, "pref_name": "OMILOXETINE", "inchikey": "FAHGZANUNVVDFL-HYBUGGRVSA-N", "inchi": "InChI=1S/C27H25F2NO4/c28-21-5-1-18(2-6-21)24-11-12-30(15-25(31)19-3-7-22(29)8-4-19)14-20(24)16-32-23-9-10-26-27(13-23)34-17-33-26/h1-10,13,20,24H,11-12,14-17H2/t20-,24-/m1/s1", "smiles": "Fc1ccc(cc1)[C@H]2CCN(C[C@@H]2COc3ccc4OCOc4c3)CC(=O)c5ccc(F)cc5"}, {"compound_id": 3204006, "pref_name": "DISODIUM HYDROGEN 5-[[4'-[[8-AMINO-1-HYDROXY-7-[(4-NITROPHENYL)AZO]-3,6-DISULPHONATO-2-NAPHTHYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "OJLROSQSQLGAGD-UHFFFAOYSA-L", "inchi": "InChI=1/C35H24N8O12S2.2Na.H2/c36-31-30-20(15-28(56(50,51)52)32(31)41-38-23-9-12-25(13-10-23)43(48)49)16-29(57(53,54)55)33(34(30)45)42-39-22-7-3-19(4-8-22)18-1-5-21(6-2-18)37-40-24-11-14-27(44)26(17-24)35(46)47;;;/h1-17,44-45H,36H2,(H,46,47)(H,50,51,52)(H,53,54,55);;;1H/q;3*+1/p-3", "smiles": "[H+].[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC4=C(O)C=5C(C=C4S(=O)(=O)[O-])=CC(=C(N=NC6=CC=C(C=C6)[N+](=O)[O-])C5N)S(=O)(=O)[O-])C=C3)=CC=C1O"}, {"compound_id": 3458776, "pref_name": "3-(4-ISOPROPOXYPHENYL)-3-(METHOXYIMINO)PROPANALO-METHYL OXIME", "inchikey": "TVHBEXWUUUPUPT-NECJJZFNSA-N", "inchi": "InChI=1S/C13H18N2O3/c1-10(2)18-12-6-4-11(5-7-12)13(15-17-3)8-9-14-16/h4-7,9-10,16H,8H2,1-3H3/b14-9+,15-13-", "smiles": "CO\\N=C(\\C\\C=N\\O)/c1ccc(OC(C)C)cc1"}, {"compound_id": 3454901, "pref_name": "3-TERT-BUTYL-4-PROPYL-2,6,7-TRIOXA-1-PHOSPHA-BICYCLO[2.2.2]OCTANE1-SU LFIDE", "inchikey": "IKFUNCSJXHMEDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21O3PS/c1-5-6-11-7-12-15(16,13-8-11)14-9(11)10(2,3)4/h9H,5-8H2,1-4H3", "smiles": "CCCC12COP(=S)(OC1)OC2C(C)(C)C"}, {"compound_id": 3221165, "pref_name": "HEPTYL HEXANOATE", "inchikey": "QEKCBKVWQYEUGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCCOC(=O)CCCCC"}, {"compound_id": 3262385, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(3-METHYL-2-OXO-6-PROP-1-EN-2-YLCYCLOHEX-3-EN-1-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "NBLRDPBCVGIEKU-WRRJTVRWSA-N", "inchi": "InChI=1S/C16H22O8/c1-6(2)8-5-4-7(3)9(17)13(8)23-16-12(20)10(18)11(19)14(24-16)15(21)22/h4,8,10-14,16,18-20H,1,5H2,2-3H3,(H,21,22)/t8?,10-,11-,12+,13?,14-,16?/m0/s1", "smiles": "C=C(C)C1CC=C(C)C(=O)C1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3254065, "pref_name": "2-PENTYL-2-NONENAL", "inchikey": "VIKQYIINCNAGJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O/c1-3-5-7-8-10-12-14(13-15)11-9-6-4-2/h12-13H,3-11H2,1-2H3/b14-12-", "smiles": "CCCCCC/C=C(/CCCCC)C=O"}, {"compound_id": 3220238, "pref_name": "1,2,3,4,5,6-CYCLOHEXANEHEXACARBOXYLIC ACID", "inchikey": "DTGRIEIJTWNZQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h1-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t1-,2-,3-,4+,5-,6+", "smiles": "OC(=O)C1C(C(C(C(C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O"}, {"compound_id": 3457494, "pref_name": "2-CINNAMYL-3,5-DIMETHOXYPHENOL", "inchikey": "HYTWSOGHGJKHFH-RMKNXTFCSA-N", "inchi": "InChI=1S/C17H18O3/c1-19-14-11-16(18)15(17(12-14)20-2)10-6-9-13-7-4-3-5-8-13/h3-9,11-12,18H,10H2,1-2H3/b9-6+", "smiles": "COc1cc(O)c(C\\C=C\\c2ccccc2)c(OC)c1"}, {"compound_id": 3225369, "pref_name": "1,8-DIMETHYLNAPHTHALENE", "inchikey": "XAABPYINPXYOLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3", "smiles": "Cc1cccc2c1c(C)ccc2"}, {"compound_id": 3254470, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 29 EO", "inchikey": "ASHYNXKXNHSJIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C76H154O30/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-78-21-23-80-25-27-82-29-31-84-33-35-86-37-39-88-41-43-90-45-47-92-49-51-94-53-55-96-57-59-98-61-63-100-65-67-102-69-71-104-73-75-106-76-74-105-72-70-103-68-66-101-64-62-99-60-58-97-56-54-95-52-50-93-48-46-91-44-42-89-40-38-87-36-34-85-32-30-83-28-26-81-24-22-79-20-18-77/h77H,2-76H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2128393, "pref_name": "TEDIZOLID", "inchikey": "XFALPSLJIHVRKE-GFCCVEGCSA-N", "inchi": "InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1", "smiles": "Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1"}, {"compound_id": 3439073, "pref_name": "4-(2-AMINO-PHENYL)-4-AZA-TRICYCLO[5.2.2.0*2,6*]UNDEC-8-ENE-3,5-DIONE", "inchikey": "HEZYSCBPWNGBQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2/c17-11-3-1-2-4-12(11)18-15(19)13-9-5-6-10(8-7-9)14(13)16(18)20/h1-6,9-10,13-14H,7-8,17H2", "smiles": "Nc1ccccc1N2C(=O)C3C4CCC(C=C4)C3C2=O"}, {"compound_id": 2127879, "pref_name": "PONATINIB", "inchikey": "PHXJVRSECIGDHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": 3428365, "pref_name": "4-{5-[3-(5-BROMO-THIOPHEN-2-YLMETHYL)-1-BUTYL-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-2-BUTYL-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "QCNQMWJGIPVCEL-JLPGSUDCSA-N", "inchi": "InChI=1S/C29H33BrN4O4S/c1-4-6-8-26-31-17-22(33(26)18-20-9-11-21(12-10-20)28(36)38-3)16-24-27(35)32(15-7-5-2)29(37)34(24)19-23-13-14-25(30)39-23/h9-14,16-17H,4-8,15,18-19H2,1-3H3/b24-16-", "smiles": "CCCCN1C(=O)N(Cc2ccc(Br)s2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3455617, "pref_name": "5-[3-(4-CHLOROBENZYLOXY)PHENYL]-1-ISOPROPYLIMIDAZOLE", "inchikey": "SNLSXMKAZDQKFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN2O/c1-14(2)22-13-21-11-19(22)16-4-3-5-18(10-16)23-12-15-6-8-17(20)9-7-15/h3-11,13-14H,12H2,1-2H3", "smiles": "CC(C)n1cncc1c2cccc(OCc3ccc(Cl)cc3)c2"}, {"compound_id": 3262430, "pref_name": "3,4',5-TRIBROMOBIPHENYL", "inchikey": "PMLLBFUHDNYTAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-7H", "smiles": "BrC1=CC=C(C=C1)C1=CC(Br)=CC(Br)=C1"}, {"compound_id": 3206088, "pref_name": "1,1-BIS(TERT-BUTYLPEROXY)CYCLOHEXANE", "inchikey": "HSLFISVKRDQEBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h7-11H2,1-6H3", "smiles": "CC(C)(C)OOC1(CCCCC1)OOC(C)(C)C"}, {"compound_id": 3221926, "pref_name": "3A,21-DIHYDROXY-5A-PREGNAN-20-ONE", "inchikey": "CYKYBWRSLLXBOW-GDYGHMJCSA-N", "inchi": "InChI=1/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3", "smiles": "O=C(CO)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3250384, "pref_name": "(2-(METHACRYLOYLOXY)ETHYL)TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "RRHXZLALVWBDKH-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H18NO2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;/h1,6-7H2,2-5H3;1H/q+1;/p-1", "smiles": "[Cl-].CC(=C)C(=O)OCC[N+](C)(C)C"}, {"compound_id": 3458381, "pref_name": "5-(2,6-DIFLUOROPHENYL)-1-(4-(4-NITROPHENYL)-4H-1,3-THIAZET-2-YL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "OZZHYVFHFWUAFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16F2N4O2S/c24-17-7-4-8-18(25)21(17)20-13-19(14-5-2-1-3-6-14)27-28(20)23-26-22(32-23)15-9-11-16(12-10-15)29(30)31/h1-12,20,22H,13H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2SC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5"}, {"compound_id": 3215674, "pref_name": "PERFLUORO-11-METHYLDODECANOYL FLUORIDE", "inchikey": "KRIKPLSQWRBSRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13F26O/c14-1(40)2(15,16)4(18,19)6(22,23)8(26,27)10(30,31)11(32,33)9(28,29)7(24,25)5(20,21)3(17,12(34,35)36)13(37,38)39", "smiles": "O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3229219, "pref_name": "2H-1,4-BENZOXAZIN-6-OL, 3,4-DIHYDRO-", "inchikey": "HWWIVWKTKZAORO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c10-6-1-2-8-7(5-6)9-3-4-11-8/h1-2,5,9-10H,3-4H2", "smiles": 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1H-PYRROLE-2-CARBOXYLATE", "inchikey": "OMKZVFANMCLLRC-OBRNTSPISA-N", "inchi": "InChI=1S/C29H43NO9S/c1-15(2)26(35)20(38-19(32)17-9-8-12-30-17)27(36)22(6)14-25(34)23(26,7)29(27,37)28(39-25)18(31)16(10-11-24(22,28)33)13-40-21(3,4)5/h8-9,12,15-16,18,20,30-31,33-37H,10-11,13-14H2,1-7H3/t16-,18-,20-,22+,23+,24+,25+,26-,27-,28-,29-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)[C@@H](CSC(C)(C)C)CC[C@]46O)[C@@]3(O)[C@]15C"}, {"compound_id": 3208452, "pref_name": "FLESTOLOL", "inchikey": "ZPLOQFLCMVIWRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22FN3O4/c1-15(2,9-18-14(17)22)19-7-10(20)8-23-13(21)11-5-3-4-6-12(11)16/h3-6,10,19-20H,7-9H2,1-2H3,(H3,17,18,22)", "smiles": "CC(C)(CNC(N)=O)NCC(O)COC(=O)c1ccccc1F"}, {"compound_id": 3213941, "pref_name": "TOPTERONE", "inchikey": "LZSOOHLAZHOTHJ-GUCLMQHLSA-N", "inchi": "InChI=1S/C22H34O2/c1-4-10-22(24)13-9-19-17-6-5-15-14-16(23)7-11-20(15,2)18(17)8-12-21(19,22)3/h14,17-19,24H,4-13H2,1-3H3/t17-,18-,19-,20-,21+,22-/m0/s1", "smiles": "CCC[C@]1(O)CC[C@H]2C3CCC4=CC(=O)CCC4(C)[C@H]3CCC12C"}, {"compound_id": 3222520, "pref_name": "SPA-10DC", "inchikey": "ROWMJCLRTQACGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O7S/c19-17(20)7-5-3-1-2-4-6-14(10-13-18(21)22)15-8-11-16(12-9-15)26(23,24)25/h8-9,11-12,14H,1-7,10,13H2,(H,19,20)(H,21,22)(H,23,24,25)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCC(=O)O)CCCCCCCC(=O)O"}, {"compound_id": 3453522, "pref_name": "ETHYL 3'-(((2S,3S)-3-((2S,3S)-3-HYDROXYBUTAN-2-YL)OXIRAN-2-YL)METHYL)BIPHENYL-3-CARBOXYLATE", "inchikey": "ODAMUZOWBAGWCD-PBFVBANWSA-N", "inchi": "InChI=1S/C22H26O4/c1-4-25-22(24)19-10-6-9-18(13-19)17-8-5-7-16(11-17)12-20-21(26-20)14(2)15(3)23/h5-11,13-15,20-21,23H,4,12H2,1-3H3/t14-,15-,20-,21-/m0/s1", "smiles": "CCOC(=O)c1cccc(c1)c2cccc(C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)c2"}, {"compound_id": 3450958, "pref_name": "1-(3-FLUOROPHENOXY)BUTAN-2-YL BENZYLCARBAMATE", "inchikey": "RBGDGPLUPQYCCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20FNO3/c1-2-16(13-22-17-10-6-9-15(19)11-17)23-18(21)20-12-14-7-4-3-5-8-14/h3-11,16H,2,12-13H2,1H3,(H,20,21)", "smiles": "CCC(COc1cccc(F)c1)OC(=O)NCc2ccccc2"}, {"compound_id": 3214171, "pref_name": "1-ETHOXY-1,3-DIMETHOXYPENTANE", "inchikey": "XAPMEYQVHUTUEC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O3/c1-5-8(10-3)7-9(11-4)12-6-2/h8-9H,5-7H2,1-4H3", "smiles": "O(C)C(OCC)CC(OC)CC"}, {"compound_id": 3443076, "pref_name": "N,N'-BIS-1,1-DIOXOBENZO[D]ISOTHIAZOL-3-YLBENZENE-1,3-DIAMINE", "inchikey": "HUQIMGCIVIJFPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N4O4S2/c25-29(26)17-10-3-1-8-15(17)19(23-29)21-13-6-5-7-14(12-13)22-20-16-9-2-4-11-18(16)30(27,28)24-20/h1-12H,(H,21,23)(H,22,24)", "smiles": "O=S1(=O)N=C(Nc2cccc(NC3=NS(=O)(=O)c4ccccc34)c2)c5ccccc15"}, {"compound_id": 3205625, "pref_name": "DODECANEDIOIC ACID, DIHEXADECYL ESTER", "inchikey": "RCNQFTSPHJETIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H86O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-33-37-41-47-43(45)39-35-31-27-23-24-28-32-36-40-44(46)48-42-38-34-30-26-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC"}, {"compound_id": 3199643, "pref_name": "PIPOTIAZINE UNDECYLENIC ESTER", "inchikey": "MFSGYRRYJFCADI-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H51N3O4S2/c1-4-5-6-7-8-9-10-11-17-35(39)42-27-22-29-20-25-37(26-21-29)23-14-24-38-31-15-12-13-16-33(31)43-34-19-18-30(28-32(34)38)44(40,41)36(2)3/h4,12-13,15-16,18-19,28-29H,1,5-11,14,17,20-27H2,2-3H3", "smiles": "CN(C)S(=O)(=O)c1cc2c(Sc3c(cccc3)N2CCCN2CCC(CCOC(=O)CCCCCCCCC=C)CC2)cc1"}, {"compound_id": 3450784, "pref_name": "2-(1-(4-CHLOROPHENYL)ETHYLIDENE)-N'-((CYANOIMINO)METHYL)HYDRAZINECARBOXIMIDAMIDE", "inchikey": "DNMFSCNJWFVAIV-CAOOACKPSA-N", "inchi": "InChI=1S/C11H11ClN6/c1-8(9-2-4-10(12)5-3-9)17-18-11(14)16-7-15-6-13/h2-5,7H,1H3,(H3,14,15,16,18)/b17-8+", "smiles": "C\\C(=N/N\\C(=N\\C=N\\C#N)\\N)\\c1ccc(Cl)cc1"}, {"compound_id": 3443700, "pref_name": "16BETA-PIPERIDINO-3BETA-PYRROLIDINO-5ALPHA-ANDROSTAN-17BETA-YL ACETATE DIMETHIODIDE", "inchikey": "HEHJQWSCKVXZHI-DFDSQGMVSA-N", "inchi": "InChI=1S/C30H50N2O2.CH3I/c1-21(33)34-28-27(32-17-5-4-6-18-32)20-26-24-10-9-22-19-23(31-15-7-8-16-31)11-13-29(22,2)25(24)12-14-30(26,28)3;1-2/h22-28H,4-20H2,1-3H3;1H3/t22-,23-,24+,25-,26-,27-,28-,29-,30-;/m0./s1", "smiles": "CI.CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N5CCCC5)N6CCCCC6"}, {"compound_id": 3442701, "pref_name": "6-(5'-CHLORO-2'-PHENYL-1H-INDOL-3'-YL)-2,4-DIHYDRAZINYLPYRIMIDIN-5-CARBONITRILE", "inchikey": "MDAYBSFQZKKANI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN8/c20-11-6-7-14-12(8-11)15(16(24-14)10-4-2-1-3-5-10)17-13(9-21)18(27-22)26-19(25-17)28-23/h1-8,24H,22-23H2,(H2,25,26,27,28)", "smiles": "NNc1nc(NN)c(C#N)c(n1)c2c([nH]c3ccc(Cl)cc23)c4ccccc4"}, {"compound_id": 3433135, "pref_name": "N-(1-(4-CHLOROPHENYL)-2-(CYCLOHEXYLAMINO)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "GQOMNBNOTFIQCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClFN4O2S/c1-15-8-13-20(14-21(15)27)31(25(33)23-16(2)29-30-34-23)22(17-9-11-18(26)12-10-17)24(32)28-19-6-4-3-5-7-19/h8-14,19,22H,3-7H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccc(Cl)cc3)C(=O)c4snnc4C"}, {"compound_id": 3445175, "pref_name": "ETHYL 1-(2-HYDROXY-3-(4-((4-METHOXYPHENYLCARBAMOTHIOYLIMINO)METHYL)PHENOXY)PROPYL)-6-METHYL-4-(3-NITROPHENYL)-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "RYCZNRVDFZOSNE-ATZGPIRCSA-N", "inchi": "InChI=1S/C32H33N5O7S2/c1-4-43-30(39)28-20(2)36(32(46)35-29(28)22-6-5-7-24(16-22)37(40)41)18-25(38)19-44-27-12-8-21(9-13-27)17-33-31(45)34-23-10-14-26(42-3)15-11-23/h5-17,25,29,38H,4,18-19H2,1-3H3,(H,34,45)(H,35,46)/b33-17+", "smiles": "CCOC(=O)C1=C(C)N(CC(O)COc2ccc(\\C=N\\C(=S)Nc3ccc(OC)cc3)cc2)C(=S)NC1c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3429894, "pref_name": "2-(5-BROMO-2-(3-NITROBENZYLOXY)BENZYLIDENE)HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "DKOIBNUSTBVSRG-UFWORHAWSA-N", "inchi": "InChI=1S/C15H14BrN5O3/c16-12-4-5-14(11(7-12)8-19-20-15(17)18)24-9-10-2-1-3-13(6-10)21(22)23/h1-8H,9H2,(H4,17,18,20)/b19-8+", "smiles": "NC(=N)N\\N=C\\c1cc(Br)ccc1OCc2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3435630, "pref_name": "3-{[[BIS-(2-ETHOXY-ETHOXY)-PHOSPHORYL]-(2-FLUORO-PHENYL)-METHYL]-AMINO}-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID 2-METHOXY-ETHYL ESTER", "inchikey": "QDECNOLWDOQHNW-ZBJSNUHESA-N", "inchi": "InChI=1S/C23H34FN2O8PS/c1-5-30-12-15-33-35(28,34-16-13-31-6-2)21(18-9-7-8-10-20(18)24)26-22(36-4)19(17-25)23(27)32-14-11-29-3/h7-10,21,26H,5-6,11-16H2,1-4H3/b22-19+", "smiles": "CCOCCOP(=O)(OCCOCC)C(N\\C(=C(\\C#N)/C(=O)OCCOC)\\SC)c1ccccc1F"}, {"compound_id": 2125288, "pref_name": "SORAFENIB", "inchikey": "MLDQJTXFUGDVEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)", "smiles": "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1"}, {"compound_id": 3259078, "pref_name": "[2A,5\u00df(R*)]-2,6,10,10-TETRAMETHYL-1-OXASPIRO[4.5]DECAN-6-YL ACETATE", "inchikey": "LTAWGWRPOGXHBD-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3", "smiles": "O=C(OC1(C)CCCC(C)(C)C21OC(C)CC2)C"}, {"compound_id": 3248320, "pref_name": "2,5-DIBROMOHEXANE-3,4-DIONE", "inchikey": "QISBUOBKMZFWRW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8Br2O2/c1-3(7)5(9)6(10)4(2)8/h3-4H,1-2H3", "smiles": "O=C(C(=O)C(Br)C)C(Br)C"}, {"compound_id": 3222436, "pref_name": "ACETAMIDE, N-[2-[ETHYL[3-METHYL-4-[(6-METHYL-2-BENZOTHIAZOLYL)AZO]PHENYL]AMINO]ETHYL]-", "inchikey": "VAAUVVLIZRXVHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N5OS/c1-5-26(11-10-22-16(4)27)17-7-9-18(15(3)13-17)24-25-21-23-19-8-6-14(2)12-20(19)28-21/h6-9,12-13H,5,10-11H2,1-4H3,(H,22,27)/b25-24+", "smiles": "CCN(CCNC(=O)C)c1cc(C)c(cc1)N=Nc1nc2c(s1)cc(C)cc2"}, {"compound_id": 3459705, "pref_name": "N'-(3-METHOXYBENZYLIDENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "CRXOBJOPDGEAIH-LGJNPRDNSA-N", "inchi": "InChI=1S/C21H17F3N4O2/c1-30-17-8-2-5-14(11-17)13-26-28-20(29)18-9-4-10-25-19(18)27-16-7-3-6-15(12-16)21(22,23)24/h2-13H,1H3,(H,25,27)(H,28,29)/b26-13+", "smiles": "COc1cccc(\\C=N\\NC(=O)c2cccnc2Nc3cccc(c3)C(F)(F)F)c1"}, {"compound_id": 3236157, "pref_name": "SODIUM SULPHATE", "inchikey": "PMZURENOXWZQFD-UHFFFAOYSA-L", "inchi": "InChI=1/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)[O-]"}, {"compound_id": 3240613, "pref_name": "1-AMINO-4-HYDROXY-5,8-BIS(METHYLAMINO)ANTHRAQUINONE", "inchikey": "FOTVEZWKOYVUKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O3/c1-18-8-4-5-9(19-2)13-12(8)15(21)11-7(17)3-6-10(20)14(11)16(13)22/h3-6,18-20H,17H2,1-2H3", "smiles": "CNc1c2C(=O)c3c(N)ccc(O)c3C(=O)c2c(NC)cc1"}, {"compound_id": 3204898, "pref_name": "PPG-3 MYRISTYL ETHER", "inchikey": "XXBAQTDVRLRXEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18/h18H,2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCOCCCO"}, {"compound_id": 3224022, "pref_name": "(DICYCLOPROPYLMETHYL)AMINE", "inchikey": "GDGUATCKWWKTLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N/c8-7(5-1-2-5)6-3-4-6/h5-7H,1-4,8H2", "smiles": "NC(C1CC1)C1CC1"}, {"compound_id": 3456782, "pref_name": "2-METHOXY-5-(4-NITRO-PHENYL)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "YPVPSVATADUJLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N2O4PS/c1-14-16(17)10-6-9(15-16)7-2-4-8(5-3-7)11(12)13/h2-5,9H,6H2,1H3,(H,10,17)", "smiles": "COP1(=S)NCC(O1)c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3197878, "pref_name": "4-ETHYL-2-HEPTYL-2-OXAZOLINE-4-METHANOL", "inchikey": "GGTHMQKJWFHHRT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25NO2/c1-3-5-6-7-8-9-12-14-13(4-2,10-15)11-16-12/h15H,3-11H2,1-2H3", "smiles": "OCC1(N=C(OC1)CCCCCCC)CC"}, {"compound_id": 3445980, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID(4-HYDROXY-BENZYLIDENE)-HYDRAZIDE", "inchikey": "OLQPMZMRBAKNFY-UDWIEESQSA-N", "inchi": "InChI=1S/C19H16N2O3/c22-16-10-8-14(9-11-16)12-20-21-19(23)13-24-18-7-3-5-15-4-1-2-6-17(15)18/h1-12,22H,13H2,(H,21,23)/b20-12+", "smiles": "Oc1ccc(\\C=N\\NC(=O)COc2cccc3ccccc23)cc1"}, {"compound_id": 3219189, "pref_name": "BUTANOIC ACID, 4-CHLORO-4-OXO-, ETHYL ESTER", "inchikey": "IXZFDJXHLQQSGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9ClO3/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3", "smiles": "CCOC(=O)CCC(=O)Cl"}, {"compound_id": 3215888, "pref_name": "D-(2-CHLOROPHENYL)GLYCINE", "inchikey": "NSDVLRONTCKCPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c9-6-3-1-2-4-7(6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)", "smiles": "OC(=O)CNc1ccccc1Cl"}, {"compound_id": 3208385, "pref_name": "1-PROPENE, 3-IODO-", "inchikey": "HFEHLDPGIKPNKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5I/c1-2-3-4/h2H,1,3H2", "smiles": "ICC=C"}, {"compound_id": 3207299, "pref_name": "BUTANEDIOIC ACID, METHYLENE-, DI-2-PROPENYL ESTER", "inchikey": "LOFFYVIZWSPGIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-4-6-14-10(12)8-9(3)11(13)15-7-5-2/h4-5H,1-3,6-8H2", "smiles": "C=CCOC(=O)CC(=C)C(=O)OCC=C"}, {"compound_id": 3457596, "pref_name": "ACONITANE-3,8,13,14,15-PENTOL,20-ETHYL-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY-14-BENZOATE3,8-DIACETATE(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)", "inchikey": "RIPYIJVYDYCPKW-DSFMXHTFSA-N", "inchi": "InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25-,26+,27-,28?,29+,30-,31+,33+,34-,35+,36-/m1/s1", "smiles": "CCN1C[C@]2(COC)[C@@H](C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@H]([C@H](OC)[C@H]23)C14)OC(=O)C"}, {"compound_id": 3195445, "pref_name": "3,4-DINITROTOLUENE", "inchikey": "INYDMNPNDHRJQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3", "smiles": "Cc1ccc(c(c1)N(=O)=O)N(=O)=O"}, {"compound_id": 3447729, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-((TETRAHYDROFURAN-2-YL)METHYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "MZXQHGBRVXLHGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18F3N3O3/c1-23-10-14(15(24)21-9-13-6-3-7-25-13)16(22-23)26-12-5-2-4-11(8-12)17(18,19)20/h2,4-5,8,10,13H,3,6-7,9H2,1H3,(H,21,24)", "smiles": "Cn1cc(C(=O)NCC2CCCO2)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3198543, "pref_name": "3,5-DIBROMO-4-HYDROXYBENZOIC ACID", "inchikey": "PHWAJJWKNLWZGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)", "smiles": "O=C(O)c1cc(c(O)c(Br)c1)Br"}, {"compound_id": 3260114, "pref_name": "4-HYDROXY-N-METHYL-2-OXO-N-PHENYL-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "ZZCUZAQEHJPLGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O3/c1-19(11-7-3-2-4-8-11)17(22)14-15(20)12-9-5-6-10-13(12)18-16(14)21/h2-10H,1H3,(H2,18,20,21)", "smiles": "CN(c1ccccc1)C(=O)c1c(c2ccccc2nc1O)O"}, {"compound_id": 3427556, "pref_name": "TANGERETIN", "inchikey": "ULSUXBXHSYSGDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3", "smiles": "COc1ccc(cc1)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2"}, {"compound_id": 3262152, "pref_name": "2,15-DIMETHYLTETRACYCLO[8.7.0.0\u00b2,?.0\u00b9\u00b9,\u00b9?]HEPTADEC-7-ENE-5,14-DIONE", "inchikey": "SQGZFRITSMYKRH-QAGGRKNESA-N", "inchi": "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O"}, {"compound_id": 3230442, "pref_name": "PROPANE-1,2,3-TRIYL 3,5,5-TRIMETHYLHEXANOATE", "inchikey": "QNESDXMHQYMNGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H56O6/c1-21(16-28(4,5)6)13-25(31)34-19-24(36-27(33)15-23(3)18-30(10,11)12)20-35-26(32)14-22(2)17-29(7,8)9/h21-24H,13-20H2,1-12H3", "smiles": "CC(CC(=O)OCC(COC(=O)CC(C)CC(C)(C)C)OC(=O)CC(C)CC(C)(C)C)CC(C)(C)C"}, {"compound_id": 2324700, "pref_name": "GOZETOTIDE", "inchikey": "QJUIUFGOTBRHKP-LQJZCPKCSA-N", "inchi": "InChI=1S/C44H62N6O17/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67)/t32-,33-/m0/s1", "smiles": "O=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)O)c1"}, {"compound_id": 3261408, "pref_name": "BENZENEMETHANOL, 2,6-DICHLORO- (9CI)", "inchikey": "WKKHCCZLKYKUDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c8-6-2-1-3-7(9)5(6)4-10/h1-3,10H,4H2", "smiles": "OCc1c(Cl)cccc1Cl"}, {"compound_id": 3211025, "pref_name": "POTASSIUM (R)-[(3-ETHOXY-1-METHYL-3-OXOPROP-1-ENYL)AMINO](4-HYDROXYPHENYL)ACETATE", "inchikey": "KCIVNTJLAYJMEK-BTQNPOSSSA-M", "inchi": "InChI=1/C14H17NO5.K/c1-3-20-12(17)8-9(2)15-13(14(18)19)10-4-6-11(16)7-5-10;/h4-8,13,15-16H,3H2,1-2H3,(H,18,19);/q;+1/p-1", "smiles": "[K+].O=C(OCC)C=C(NC(C(=O)[O-])C1=CC=C(O)C=C1)C"}, {"compound_id": 3235278, "pref_name": "DIINDENO[1,2,3-CD:1',2',3'-LM]PERYLENE", "inchikey": "BKMIWBZIQAAZBD-UHFFFAOYSA-N", "inchi": "InChI=1/C32H16/c1-2-6-18-17(5-1)21-9-13-25-27-15-11-23-19-7-3-4-8-20(19)24-12-16-28(32(27)30(23)24)26-14-10-22(18)29(21)31(25)26/h1-16H", "smiles": "C=1C=CC=2C(C1)=C3C=CC4=C5C=CC6=C7C=CC=CC7=C8C=CC(=C9C=CC2C3=C49)C5=C68"}, {"compound_id": 3447481, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-(2,4-DIFLUOROPHENYL)-1-ISOPROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "VBDJXFLXYASZIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16F5N3O2/c1-11(2)28-10-15(18(29)26-17-7-6-13(21)9-16(17)22)19(27-28)30-14-5-3-4-12(8-14)20(23,24)25/h3-11H,1-2H3,(H,26,29)", "smiles": "CC(C)n1cc(C(=O)Nc2ccc(F)cc2F)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3433536, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(E)-KETOXIME N-O-PENTYL ETHER", "inchikey": "GXGGVSQWTHYNMT-NXOKQZBISA-N", "inchi": "InChI=1S/C18H31NO/c1-6-7-8-14-20-19-16(3)11-12-17-15(2)10-9-13-18(17,4)5/h10-12,17H,6-9,13-14H2,1-5H3/b12-11+,19-16+", "smiles": "CCCCCO\\N=C(/C)\\C=C\\C1C(=CCCC1(C)C)C"}, {"compound_id": 3204817, "pref_name": "26-HYDROXY-3,6,9,12,15,18,21,24-OCTAOXAHEXACOSYL PALMITATE", "inchikey": "FPTHRGMRNSTLNQ-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCCCC"}, {"compound_id": 3458676, "pref_name": "2-(6-IODO-2-(THIOPHEN-2-YL)QUINAZOLIN-4-YLOXY)-N-(4,5,6,7-TETRABROMO-1,3-DIOXOISOINDOLIN-2-YL)ACETAMIDE", "inchikey": "DQTODMGMSVNGJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H9Br4IN4O4S/c23-15-13-14(16(24)18(26)17(15)25)22(34)31(21(13)33)30-12(32)7-35-20-9-6-8(27)3-4-10(9)28-19(29-20)11-2-1-5-36-11/h1-6H,7H2,(H,30,32)", "smiles": "Brc1c(Br)c(Br)c2C(=O)N(NC(=O)COc3nc(nc4ccc(I)cc34)c5cccs5)C(=O)c2c1Br"}, {"compound_id": 3441888, "pref_name": "1-BENZYL-3-(HYDROXY(4-METHOXYPHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "SVQNNMMFZNWYHC-ZCXUNETKSA-N", "inchi": "InChI=1S/C19H17NO4/c1-24-15-9-7-14(8-10-15)18(22)17-16(21)12-20(19(17)23)11-13-5-3-2-4-6-13/h2-10,22H,11-12H2,1H3/b18-17-", "smiles": "COc1ccc(cc1)\\C(=C\\2/C(=O)CN(Cc3ccccc3)C2=O)\\O"}, {"compound_id": 3439990, "pref_name": "4-[5-(2,5-DIMETHOXYPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]-PYRIDINE", "inchikey": "YHHKHVVDHFIVKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O2/c1-26-18-8-9-22(27-2)19(14-18)21-15-20(16-10-12-23-13-11-16)24-25(21)17-6-4-3-5-7-17/h3-14,21H,15H2,1-2H3", "smiles": "COc1ccc(OC)c(c1)C2CC(=NN2c3ccccc3)c4ccncc4"}, {"compound_id": 3216600, "pref_name": "NITROUS ACID, PROPYL ESTER", "inchikey": "KAOQVXHBVNKNHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3", "smiles": "CCCON=O"}, {"compound_id": 3259539, "pref_name": "NITRIC ACID, OCTYL ESTER, BRANCHED", "inchikey": "KLHMSHJDKRSFCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO3/c1-3-8(4-2)6-5-7-12-9(10)11/h8H,3-7H2,1-2H3", "smiles": "CCC(CC)CCCO[N+]([O-])=O"}, {"compound_id": 3442244, "pref_name": "N-(4-CHLOROPHENYL)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "LFSQFVUXEVMSSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClF3N3/c1-11-9-16(12-3-2-4-13(10-12)18(20,21)22)17(25-24-11)23-15-7-5-14(19)6-8-15/h2-10H,1H3,(H,23,25)", "smiles": "Cc1cc(c(Nc2ccc(Cl)cc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3231605, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 2 EO", "inchikey": "AAXVJOCHKGSHMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-20-21-24-19-17-22/h22H,2-21H2,1H3", "smiles": "OCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3208332, "pref_name": "7-BENZYLOXYQUINOLINE", "inchikey": "SIDLHXXVIBTSJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO/c1-2-5-13(6-3-1)12-18-15-9-8-14-7-4-10-17-16(14)11-15/h1-11H,12H2", "smiles": "c1ccc(cc1)COc1ccc2cccnc2c1"}, {"compound_id": 3434283, "pref_name": "(E/Z)-13-(2-(4-CHLOROPHENOXY)-2-METHYLPROPANOYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "LLOOKEGRRQBIPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36ClNO5/c1-25(2,31-22-17-15-20(26)16-18-22)24(29)32-27-21-12-9-7-5-3-4-6-8-10-14-23(28)30-19-11-13-21/h15-18H,3-14,19H2,1-2H3", "smiles": "CC(C)(Oc1ccc(Cl)cc1)C(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3234537, "pref_name": "2,2',2''-NITRILOTRIETHANOL, PROPOXYLATED", "inchikey": 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"pref_name": "ETHYL 1,6-DIMETHYL-2-OXO-4-PHENYL-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "GRZXAQPDZOWXCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3/c1-4-20-14(18)12-10(2)17(3)15(19)16-13(12)11-8-6-5-7-9-11/h5-9,13H,4H2,1-3H3,(H,16,19)", "smiles": "CCOC(=O)C1=C(C)N(C)C(=O)NC1c2ccccc2"}, {"compound_id": 3214261, "pref_name": "2,4,5-TRICHLOROTOLUENE", "inchikey": "ZCXHZKNWIYVQNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,1H3", "smiles": "Cc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3449174, "pref_name": "1-ALLYL-2,3-DIETHOXYBENZENE", "inchikey": "RQSIKUKAIKLGQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-4-8-11-9-7-10-12(14-5-2)13(11)15-6-3/h4,7,9-10H,1,5-6,8H2,2-3H3", "smiles": "CCOc1cccc(CC=C)c1OCC"}, {"compound_id": 3193125, "pref_name": "SUDEXANOX", "inchikey": "DIGXMFZQXQUVMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO5S/c1-3-4-5-6-7-13-10-15(28(2,22)26)12-17-19(23)16-11-14(21(24)25)8-9-18(16)27-20(13)17/h8-12,22H,3-7H2,1-2H3,(H,24,25)", "smiles": "CCCCCCc1cc(cc2C(=O)c3cc(ccc3Oc12)C(O)=O)[S](C)(=N)=O"}, {"compound_id": 3212465, "pref_name": "2-AMINO-5-BROMOPYRIDIN-3-OL", "inchikey": "YQADLKDQAXAIKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5BrN2O/c6-3-1-4(9)5(7)8-2-3/h1-2,9H,(H2,7,8)", "smiles": "Nc1ncc(Br)cc1O"}, {"compound_id": 3200952, "pref_name": "HEMATOXYLIN", "inchikey": "WZUVPPKBWHMQCE-VYIIXAMBSA-N", "inchi": "InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13?,16-/m0/s1", "smiles": "C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O"}, {"compound_id": 3226766, "pref_name": "3-(2-HYDROXYBENZOYL)PROPIONIC ACID", "inchikey": "QBQVEOIVSWQRDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4,11H,5-6H2,(H,13,14)", "smiles": "OC(=O)CCC(=O)c1c(O)cccc1"}, {"compound_id": 3230980, "pref_name": "2-METHOXY-4-[(3-SULPHOPHENYL)AZO]BENZENEDIAZONIUM CHLORIDE", "inchikey": "FRRQBDLPAXENAY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10N4O4S.ClH/c1-21-13-8-10(5-6-12(13)15-14)17-16-9-3-2-4-11(7-9)22(18,19)20;/h2-8H,1H3;1H", "smiles": "[Cl-].N#[N+]C1=CC=C(N=NC2=CC=CC(=C2)S(=O)(=O)O)C=C1OC"}, {"compound_id": 2125435, "pref_name": "TETRACAINE HYDROCHLORIDE", "inchikey": "PPWHTZKZQNXVAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O2.ClH/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3;/h6-9,16H,4-5,10-12H2,1-3H3;1H", "smiles": "CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl"}, {"compound_id": 3204391, "pref_name": "NONANE, 2,2-DIMETHOXY-", "inchikey": "WGTYPPXGEJLTCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O2/c1-5-6-7-8-9-10-11(2,12-3)13-4/h5-10H2,1-4H3", "smiles": "CCCCCCCC(C)(OC)OC"}, {"compound_id": 3222649, "pref_name": "2H-1,5-BENZODIAZEPIN-2-ONE, 1,3,4,5-TETRAHYDRO-5-ACETYL-1-(PHENYLMETHYL)-", "inchikey": "DSNNWAXKLWHJRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O2/c1-14(21)19-12-11-18(22)20(13-15-7-3-2-4-8-15)17-10-6-5-9-16(17)19/h2-10H,11-13H2,1H3", "smiles": "CC(=O)N1CCC(=O)N(C2=CC=CC=C21)CC3=CC=CC=C3"}, {"compound_id": 2127711, "pref_name": "PCI-27483", "inchikey": "WDJHHCAKBRKCLW-IBGZPJMESA-N", "inchi": "InChI=1S/C26H24N6O9S/c27-24(28)12-1-3-17-18(8-12)32-25(31-17)16-6-11(7-21(34)30-19(26(38)39)10-22(35)36)5-15(23(16)37)14-9-13(42(29,40)41)2-4-20(14)33/h1-6,8-9,19,33,37H,7,10H2,(H3,27,28)(H,30,34)(H,31,32)(H,35,36)(H,38,39)(H2,29,40,41)/t19-/m0/s1", "smiles": "N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1"}, {"compound_id": 3458237, "pref_name": "1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-TERT-BUTYL-PHENYL ESTER", "inchikey": "SWPHBEGHTGARKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N3O2/c1-25(2,3)19-11-13-21(14-12-19)30-24(29)22-17-28(20-9-5-4-6-10-20)27-23(22)18-8-7-15-26-16-18/h4-17H,1-3H3", "smiles": "CC(C)(C)c1ccc(OC(=O)c2cn(nc2c3cccnc3)c4ccccc4)cc1"}, {"compound_id": 3455008, "pref_name": "8-(2,6-DIBROMO-4-METHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "WWOYFJPBYGWZPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Br2N2O3/c1-8-6-9(15)11(10(16)7-8)12-13(19)17-2-4-21-5-3-18(17)14(12)20/h6-7,12H,2-5H2,1H3", "smiles": "Cc1cc(Br)c(C2C(=O)N3CCOCCN3C2=O)c(Br)c1"}, {"compound_id": 3459394, "pref_name": "METHYL 11-(3-AMINOPROPYLAMINO)-2-BROMO-5-METHYL-5HINDOLO[2,3-B]QUINOLINE-9-CARBOXYLATE", "inchikey": "YAZIZQJCEBXNHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClN4O2/c1-26-17-7-5-13(22)11-15(17)19(24-9-3-8-23)18-14-10-12(21(27)28-2)4-6-16(14)25-20(18)26/h4-7,10-11,14,16,24H,3,8-9,23H2,1-2H3", "smiles": "COC(=O)C1=CC2C(C=C1)N=C3N(C)c4ccc(Cl)cc4C(=C23)NCCCN"}, {"compound_id": 3245208, "pref_name": "IMIDOLINE", "inchikey": "KACVTTZEMNWITH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClN3O/c1-15(2)6-7-16-8-9-17(13(16)18)12-5-3-4-11(14)10-12/h3-5,10H,6-9H2,1-2H3", "smiles": "CN(C)CCN1CCN(C1=O)c1cccc(Cl)c1"}, {"compound_id": 3257049, "pref_name": "DIETHYL SULPHATE, COMPOUND WITH N-METHYL-N-[4-[(1-METHYL-1H-1,2,4-TRIAZOL-5-YL)AZO]PHENYL]BENZYLAMINE (1:1)", "inchikey": "DAQNKASEYOLCCH-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18N6.C4H10O4S/c1-22(12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)20-21-17-18-13-19-23(17)2;1-3-7-9(5,6)8-4-2/h3-11,13H,12H2,1-2H3;3-4H2,1-2H3", "smiles": "O=S(=O)(OCC)OCC.N(=NC1=CC=C(C=C1)N(C)CC=2C=CC=CC2)C3=NC=NN3C"}, {"compound_id": 3262191, "pref_name": "7-[[4-CHLORO-6-[(4-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]METHYLAMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULPHOPHENYL)AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "IAAFJDPGVQIVED-UHFFFAOYSA-N", "inchi": "InChI=1/C27H22ClN7O11S3/c1-35(27-31-25(28)30-26(32-27)29-15-3-7-18(8-4-15)47(37,38)39)16-5-9-19-14(11-16)12-22(49(43,44)45)23(24(19)36)34-33-20-10-6-17(46-2)13-21(20)48(40,41)42/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)", "smiles": "Clc2nc(Nc1ccc(cc1)S(O)(=O)=O)nc(n2)N(C)c4cc5cc(c(N=Nc3ccc(OC)cc3S(O)(=O)=O)c(O)c5cc4)S(O)(=O)=O"}, {"compound_id": 3212744, "pref_name": "HEXANITROSOBENZENE", "inchikey": "QJORNKIPCDPSFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6N6O6/c13-7-1-2(8-14)4(10-16)6(12-18)5(11-17)3(1)9-15", "smiles": "O=Nc1c(N=O)c(N=O)c(N=O)c(N=O)c1N=O"}, {"compound_id": 3211864, "pref_name": "1,2-DIMETHOXYBENZENE", "inchikey": "ABDKAPXRBAPSQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3", "smiles": "COc1ccccc1OC"}, {"compound_id": 3444568, "pref_name": "3-2,2-DIMETHYLPROPANOYL-7-PHENYL-7,8-DIHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "UAWCCUPYYLZMFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO3/c1-20(2,3)18(23)15-11-14-16(21-19(15)24)9-13(10-17(14)22)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,21,24)", "smiles": "CC(C)(C)C(=O)C1=CC2=C(CC(CC2=O)c3ccccc3)NC1=O"}, {"compound_id": 3250410, "pref_name": "13,13,15,15,17,17,19,19,21,21-DECAMETHYL-14,16,18,20-TETRAOXA-13,15,17,19,21-PENTASILAHEPTATRIACONTANE", "inchikey": "WAKQOHACRGVCTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H88O4Si5/c1-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-44(5,6)40-46(9,10)42-47(11,12)41-45(7,8)39-43(3,4)37-35-33-31-29-24-22-20-18-16-14-2/h13-38H2,1-12H3", "smiles": "CCCCCCCCCCCCCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCCCCCCCCCC"}, {"compound_id": 3221230, "pref_name": "2-(2-(TETRADECYLOXY)ETHOXY)ETHANOL", "inchikey": "WNRNXKWTIJWZFQ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCOCCOCCO"}, {"compound_id": 3216708, "pref_name": "BENZENEPROPANOIC ACID, 4-[(1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRACENYL)OXY]-3-METHYL-, METHYL ESTER", "inchikey": "DFCPUQBIQUKULF-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21NO6/c1-13-11-14(8-10-20(28)31-2)7-9-18(13)32-19-12-17(27)21-22(23(19)26)25(30)16-6-4-3-5-15(16)24(21)29/h3-7,9,11-12,27H,8,10,26H2,1-2H3", "smiles": "COC(=O)CCc1cc(C)c(Oc2cc(O)c3C(=O)c4c(cccc4)C(=O)c3c2N)cc1"}, {"compound_id": 3253627, "pref_name": "ISONONYL UNDECYL PHTHALATE", "inchikey": "PPBXJBDOPMSPTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-12-17-22-31-27(29)25-20-15-16-21-26(25)28(30)32-23-18-13-11-14-19-24(2)3/h15-16,20-21,24H,4-14,17-19,22-23H2,1-3H3", "smiles": "CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C"}, {"compound_id": 3436127, "pref_name": "1-(BENZYLCARBAMOYL-METHYL)-PYRIDINIUM CHLORIDE", "inchikey": "DERVILQCEYLGGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O.ClH/c17-14(12-16-9-5-2-6-10-16)15-11-13-7-3-1-4-8-13;/h1-10H,11-12H2;1H", "smiles": "[Cl-].O=C(C[n+]1ccccc1)NCc2ccccc2"}, {"compound_id": 3438211, "pref_name": "BENZOIC ACID N'-(4-METHYL-BENZYLIDENE)-N-(PYRIDINE-4-CARBONYL)-HYDRAZIDE", "inchikey": "WXIUYLCFGBNRCR-HZHRSRAPSA-N", "inchi": "InChI=1S/C21H17N3O2/c1-16-7-9-17(10-8-16)15-23-24(20(25)18-5-3-2-4-6-18)21(26)19-11-13-22-14-12-19/h2-15H,1H3/b23-15+", "smiles": "Cc1ccc(\\C=N\\N(C(=O)c2ccccc2)C(=O)c3ccncc3)cc1"}, {"compound_id": 3458460, "pref_name": "(2S)-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)BENZYL]-2-OXOETHYL}-2-{[(4-METHOXYPHENYL)ACETYL]AMINO}-3-PHENYLPROPANAMIDE", "inchikey": "ANBPEVVSPVUASS-DQEYMECFSA-N", "inchi": "InChI=1S/C30H30N4O7S/c1-41-23-13-9-21(10-14-23)17-27(35)32-25(16-19-5-3-2-4-6-19)30(38)33-24(29(31)37)15-20-7-11-22(12-8-20)26-18-28(36)34-42(26,39)40/h2-14,18,24-25H,15-17H2,1H3,(H2,31,37)(H,32,35)(H,33,38)(H,34,36)/t24-,25-/m0/s1", "smiles": "COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(cc3)C4=CC(=O)NS4(=O)=O)C(=O)N)cc1"}, {"compound_id": 3234906, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-((3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDEN-5-YL)OXY)ETHYL ESTER", "inchikey": "YSAZPIOUAPMLDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O3/c1-10(2)16(17)19-7-6-18-15-9-11-8-14(15)13-5-3-4-12(11)13/h3,5,11-15H,1,4,6-9H2,2H3", "smiles": "CC(=C)C(=O)OCCOC1CC2CC1C3C=CCC23"}, {"compound_id": 3203302, "pref_name": "6-METHYL-3-(PROPAN-2-YL)-7-OXABICYCLO[4.1.0]HEPTAN-2-ONE", "inchikey": "IAFONZHDZMCORS-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3/t7-,9+,10-/m1/s1", "smiles": "CC(C)C1CCC2(C)OC2C1=O"}, {"compound_id": 2319304, "pref_name": "ETHOPROPAZINE", "inchikey": "CDOZDBSBBXSXLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3", "smiles": "CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21"}, {"compound_id": 3213343, "pref_name": "1-BUTANESULFONAMIDE, 1,1,2,2,3,3,4,4,4-NONAFLUORO-N-(2-HYDROXYETHYL)-N-METHYL-", "inchikey": "DSRUAYIFDCHEEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3", "smiles": "CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3198181, "pref_name": "3-HYDROXYOMEPRAZOLE", "inchikey": "IGVYIWUGJPECAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O4S/c1-10-7-18-15(12(8-21)16(10)24-3)9-25(22)17-19-13-5-4-11(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)", "smiles": "Cc1cnc(CS(=O)c2nc3ccc(cc3[nH]2)OC)c(CO)c1OC"}, {"compound_id": 3243243, "pref_name": "C14 ALCOHOL, PREDOMINATELY LINEAR 25 EO", "inchikey": "CMTYSUUSTPSYIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C64H130O26/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-66-17-19-68-21-23-70-25-27-72-29-31-74-33-35-76-37-39-78-41-43-80-45-47-82-49-51-84-53-55-86-57-59-88-61-63-90-64-62-89-60-58-87-56-54-85-52-50-83-48-46-81-44-42-79-40-38-77-36-34-75-32-30-73-28-26-71-24-22-69-20-18-67-16-14-65/h65H,2-64H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3459674, "pref_name": "(E)-3-(5-(4-FLUOROBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "GFOLNDLECVUDBV-KEBDBYFISA-N", "inchi": "InChI=1S/C18H10FN3O3/c19-13-7-5-11(6-8-13)10-20-18-22-21-16(25-18)14-9-12-3-1-2-4-15(12)24-17(14)23/h1-10H/b20-10+", "smiles": "Fc1ccc(\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O)cc1"}, {"compound_id": 3259513, "pref_name": "FLOSEQUINAN SULFONE", "inchikey": "ZUMVHPMHCIKNFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10FNO3S/c1-13-6-10(17(2,15)16)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3", "smiles": "Cn1cc(c(=O)c2ccc(cc12)F)S(=O)(=O)C"}, {"compound_id": 3251748, "pref_name": "1,1,1-TRIMETHOXYETHANE", "inchikey": "HDPNBNXLBDFELL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O3/c1-5(6-2,7-3)8-4/h1-4H3", "smiles": "COC(C)(OC)OC"}, {"compound_id": 3203626, "pref_name": "DIMETHYL 3-OXOADIPATE", "inchikey": "CMGTZMRSJJKAPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O5/c1-12-7(10)4-3-6(9)5-8(11)13-2/h3-5H2,1-2H3", "smiles": "COC(=O)CCC(=O)CC(=O)OC"}, {"compound_id": 3259731, "pref_name": "9,10-ANTHRACENEDIONE, 1-(METHYLAMINO)-4-[(3-METHYLPHENYL)AMINO]-", "inchikey": "GBAJQXFGDKEDBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O2/c1-13-6-5-7-14(12-13)24-18-11-10-17(23-2)19-20(18)22(26)16-9-4-3-8-15(16)21(19)25/h3-12,23-24H,1-2H3", "smiles": "CNc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2cc(C)ccc2)cc1"}, {"compound_id": 3209060, "pref_name": "ACETYLTRIETHYL CITRATE", "inchikey": "WEAPVABOECTMGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3", "smiles": "CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC"}, {"compound_id": 3434415, "pref_name": "CARABRYL 3-FLUOROBENZOATE", "inchikey": "GGGYXGSLFROMHH-VPTZSQRWSA-N", "inchi": "InChI=1S/C22H25FO4/c1-12(26-21(25)14-5-4-6-15(23)9-14)7-8-17-18-10-16-13(2)20(24)27-19(16)11-22(17,18)3/h4-6,9,12,16-19H,2,7-8,10-11H2,1,3H3/t12?,16-,17?,18+,19-,22-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4cccc(F)c4"}, {"compound_id": 3426894, "pref_name": "SC-560", "inchikey": "PQUGCKBLVKJMNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3", "smiles": "COc1ccc(cc1)n2nc(cc2c3ccc(Cl)cc3)C(F)(F)F"}, {"compound_id": 3242232, "pref_name": "N-[2-[(6-CHLOROBENZOTHIAZOL-2-YL)AZO]-5-[(2-CYANOETHYL)PENTYLAMINO]PHENYL]ACETAMIDE", "inchikey": "HMQPYUOIUSLRKH-UHFFFAOYSA-N", "inchi": "InChI=1/C23H25ClN6OS/c1-3-4-5-12-30(13-6-11-25)18-8-10-19(21(15-18)26-16(2)31)28-29-23-27-20-9-7-17(24)14-22(20)32-23/h7-10,14-15H,3-6,12-13H2,1-2H3,(H,26,31)", "smiles": "N#CCCN(C1=CC=C(N=NC2=NC=3C=CC(Cl)=CC3S2)C(=C1)NC(=O)C)CCCCC"}, {"compound_id": 3453289, "pref_name": "5-(DIMETHYLAMINO)-2-(2-FLUOROPHENYL)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "GOQMRZAVELCROV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15FN2S2/c1-16(2)10-7-17-13(9-15,18-8-10)11-5-3-4-6-12(11)14/h3-6,10H,7-8H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2ccccc2F"}, {"compound_id": 3220801, "pref_name": "DISODIUM 3-[[4-(ACETYLAMINO)PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "KXKUXNYZNUPMJA-UHFFFAOYSA-L", "inchi": "InChI=1/C18H15N3O8S2.2Na/c1-10(22)19-12-2-4-13(5-3-12)20-21-17-16(31(27,28)29)9-11-8-14(30(24,25)26)6-7-15(11)18(17)23;;/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1)C"}, {"compound_id": 3230736, "pref_name": "DIMETHYL MERCAPTOSUCCINATE", "inchikey": "WTRNXHQNTGJCBK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O4S/c1-9-5(7)3-4(11)6(8)10-2/h4,11H,3H2,1-2H3", "smiles": "O=C(OC)CC(S)C(=O)OC"}, {"compound_id": 3459786, "pref_name": "5-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)METHYL]-N-PHENYL-1,3,4-THIADIAZOL-2-AMINE", "inchikey": "JXEFREQFXNWXJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N5OS/c1-2-4-15(5-3-1)20-18-22-21-17(25-18)12-14-6-7-16(19-13-14)23-8-10-24-11-9-23/h1-7,13H,8-12H2,(H,20,22)", "smiles": "C(c1ccc(nc1)N2CCOCC2)c3nnc(Nc4ccccc4)s3"}, {"compound_id": 2319265, "pref_name": "SEL-120", "inchikey": "FSBMCTDYWXIBLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Br2N4/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20/h18H,2-8H2,1H3", "smiles": "Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2"}, {"compound_id": 3231444, "pref_name": "3-(ANTHRAQUINON-1-YLAMINO)ANTHRA[2,1,9-MNA]NAPHTH[2,3-H]ACRIDINE-5,10,15(16H)-TRIONE", "inchikey": "JACFBUVEFBYGAX-UHFFFAOYSA-N", "inchi": "InChI=1/C45H22N2O5/c48-41-26-6-1-3-8-28(26)44(51)38-30(41)10-5-11-34(38)46-21-12-13-22-23-18-19-35-37-24(14-16-31(36(23)37)43(50)33(22)20-21)25-15-17-32-39(40(25)47-35)45(52)29-9-4-2-7-27(29)42(32)49/h1-20,46-47H", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=CC13)NC4=CC=C5C6=CC=C7NC=8C(=CC=C9C(=O)C=%10C=CC=CC%10C(=O)C98)C%11=CC=C(C(=O)C5=C4)C6=C7%11"}, {"compound_id": 3242745, "pref_name": "6,6'-DITHIODINICOTINIC ACID", "inchikey": "GSASOFRDSIKDSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)", "smiles": "OC(=O)c1cnc(SSc2ncc(cc2)C(=O)O)cc1"}, {"compound_id": 3205860, "pref_name": "CIS-(\u00b1)-1,3-DIBENZYLDIHYDRO-1H-THIENO[3,4-D]IMIDAZOLE-2,4(3H,3AH)-DIONE", "inchikey": "XJZIDYQGGLZUIO-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N2O2S/c22-18-17-16(13-24-18)20(11-14-7-3-1-4-8-14)19(23)21(17)12-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2", "smiles": "O=C1SCC2C1N(Cc3ccccc3)C(=O)N2Cc4ccccc4"}, {"compound_id": 3201578, "pref_name": "TRISODIUM 5-(ACETYLAMINO)-3-[(4-ETHOXY-3-SULPHONATOPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "HQVQGBXKAKQMBT-UHFFFAOYSA-K", "inchi": "InChI=1/C20H19N3O12S3.3Na/c1-3-35-15-5-4-12(8-16(15)37(29,30)31)22-23-19-17(38(32,33)34)7-11-6-13(36(26,27)28)9-14(21-10(2)24)18(11)20(19)25;;;/h4-9,25H,3H2,1-2H3,(H,21,24)(H,26,27,28)(H,29,30,31)(H,32,33,34);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C(OCC)C(=C3)S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C"}, {"compound_id": 3219415, "pref_name": "4-AMINO-2,3,5,6-TETRAFLUOROBENZOIC ACID", "inchikey": "WTNSXWSOTDBWOR-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3F4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14)", "smiles": "O=C(O)C1=C(F)C(F)=C(N)C(F)=C1F"}, {"compound_id": 3229271, "pref_name": "C.I. ACID BLACK 1", "inchikey": "AOMZHDJXSYHPKS-UHFFFAOYSA-L", "inchi": "InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Nc1c(N=Nc2ccc(cc2)[N+]([O-])=O)c(cc3C=C(C(=N/Nc4ccccc4)C(=O)c13)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3438196, "pref_name": "N-[5-(4-FLUOROBENZYL)-[1,3,4]THIADIAZOL-2-YL]-2-PIPERIDIN-1-YL-ACETAMIDE", "inchikey": "RBSGGOTVZKZZBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19FN4OS/c17-13-6-4-12(5-7-13)10-15-19-20-16(23-15)18-14(22)11-21-8-2-1-3-9-21/h4-7H,1-3,8-11H2,(H,18,20,22)", "smiles": "Fc1ccc(Cc2nnc(NC(=O)CN3CCCCC3)s2)cc1"}, {"compound_id": 3438651, "pref_name": "N2,N4-BIS(4-NITROPHENYL)-N6-(4-(4-NITROPHENYL)THIAZOL-2-YL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE", "inchikey": "DRXZPQQJAYIOHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N10O6S/c35-32(36)17-7-1-14(2-8-17)20-13-41-24(27-20)31-23-29-21(25-15-3-9-18(10-4-15)33(37)38)28-22(30-23)26-16-5-11-19(12-6-16)34(39)40/h1-13H,(H3,25,26,27,28,29,30,31)", "smiles": "[O-][N+](=O)c1ccc(Nc2nc(Nc3ccc(cc3)[N+](=O)[O-])nc(Nc4nc(cs4)c5ccc(cc5)[N+](=O)[O-])n2)cc1"}, {"compound_id": 3442683, "pref_name": "2-{1-[3-CHLOROANILINO(THIOXO)METHYL]-4-PIPERIDYL-METHYL}-5,6-DIMETHOXY-INDANONE", "inchikey": "GBOWKHKOSWQCIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27ClN2O3S/c1-29-21-12-16-11-17(23(28)20(16)14-22(21)30-2)10-15-6-8-27(9-7-15)24(31)26-19-5-3-4-18(25)13-19/h3-5,12-15,17H,6-11H2,1-2H3,(H,26,31)", "smiles": "COc1cc2CC(CC3CCN(CC3)C(=S)Nc4cccc(Cl)c4)C(=O)c2cc1OC"}, {"compound_id": 3262161, "pref_name": "[D-ASP3,SER7]MC-LR", "inchikey": "YWSITNAXFNIQML-MJDATHQWSA-N", "inchi": "InChI=1S/C47H72N10O13/c1-25(2)20-34-43(64)57-35(46(68)69)23-39(60)52-32(14-11-19-50-47(48)49)42(63)54-31(16-15-26(3)21-27(4)37(70-7)22-30-12-9-8-10-13-30)28(5)40(61)55-33(45(66)67)17-18-38(59)53-36(24-58)44(65)51-29(6)41(62)56-34/h8-10,12-13,15-16,21,25,27-29,31-37,58H,11,14,17-20,22-24H2,1-7H3,(H,51,65)(H,52,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H,66,67)(H,68,69)(H4,48,49,50)/b16-15+,26-21+/t27-,28-,29+,31-,32-,33+,34-,35+,36-,37-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3195522, "pref_name": "GEDUNIN", "inchikey": "YJXDGWUNRYLINJ-POZBICLPSA-N", "inchi": "InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17?,18?,20-,21+,22-,25-,26+,27+,28-/m1/s1", "smiles": "CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)(C)C"}, {"compound_id": 3231368, "pref_name": "2-PROPENAL, 3,3-BIS[4-(DIMETHYLAMINO)PHENYL]-", "inchikey": "ITCVZBUCTCGFHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O/c1-20(2)17-9-5-15(6-10-17)19(13-14-22)16-7-11-18(12-8-16)21(3)4/h5-14H,1-4H3", "smiles": "CN(C)c1ccc(cc1)C(=CC=O)c1ccc(cc1)N(C)C"}, {"compound_id": 2123399, "pref_name": "CHLORAMPHENICOL", "inchikey": "WIIZWVCIJKGZOK-RKDXNWHRSA-N", "inchi": "InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1", "smiles": "O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl"}, {"compound_id": 3234295, "pref_name": "MOLINAZONE(USAN)", "inchikey": "MSBSMNOJAAJSGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O2/c16-11-9-3-1-2-4-10(9)12-13-15(11)14-5-7-17-8-6-14/h1-4H,5-8H2", "smiles": "O=C1N(N=Nc2ccccc12)N3CCOCC3"}, {"compound_id": 3259866, "pref_name": "DIDECYL 2,2,4-TRIMETHYLADIPATE", "inchikey": "ULIAJZKJMGCSRB-UHFFFAOYSA-N", "inchi": "InChI=1/C29H56O4/c1-6-8-10-12-14-16-18-20-22-32-27(30)24-26(3)25-29(4,5)28(31)33-23-21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3", "smiles": "O=C(OCCCCCCCCCC)CC(C)CC(C(=O)OCCCCCCCCCC)(C)C"}, {"compound_id": 3450072, "pref_name": "5-[[4-(4-TERT-BUTYLBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "OLIKHTGBQCRLEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O3S/c1-21(2,3)15-8-6-14(7-9-15)19(25)26-16-10-4-13(5-11-16)12-17-18(24)23-20(27)22-17/h4-11,17H,12H2,1-3H3,(H2,22,23,24,27)", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3223403, "pref_name": "16ALPHA,17-EPOXYPREGNA-4,9(11)-DIENE-3,20-DIONE", "inchikey": "IPXGZQHGJWTQTD-DFBUTHPASA-N", "inchi": "InChI=1S/C21H26O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h7,10,15,17-18H,4-6,8-9,11H2,1-3H3/t15-,17+,18-,19+,20+,21-/m1/s1", "smiles": "CC(=O)[C@@]12OC1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]21C"}, {"compound_id": 3201837, "pref_name": "4-ETHYL-1,2,4-TRIAZOLIDINE-3,5-DIONE", "inchikey": "FTLPCUOUNXWZMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N3O2/c1-2-7-3(8)5-6-4(7)9/h2H2,1H3,(H,5,8)(H,6,9)", "smiles": "CCn1c(=O)[nH][nH]c1=O"}, {"compound_id": 3248962, "pref_name": "5-O-DESMETHYLOMEPRAZOLE ", "inchikey": "TWXDTVZNDQKCOS-QHCPKHFHSA-N", "inchi": "InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)/t23-/m0/s1", "smiles": "Cc1cnc(C[S@](=O)c2nc3ccc(cc3[nH]2)O)c(C)c1OC"}, {"compound_id": 3236836, "pref_name": "PENTACHLOROTRIFLUOROPROPANE", "inchikey": "HEZMYTBCTJCBQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Cl5F3/c4-2(5,6)1(9,10)3(7,8)11", "smiles": "FC(Cl)(Cl)C(F)(F)C(Cl)(Cl)Cl"}, {"compound_id": 3218093, "pref_name": "25-ACETYLBRYOAMARID", "inchikey": "FZZZUXSEPKGDPU-HQYHIXMQSA-N", "inchi": "InChI=1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,14,20-21,23-24,27-30,32,39,41,44-46,48H,11-13,15-17H2,1-9H3/t20-,21-,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1", "smiles": "CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O"}, {"compound_id": 3449032, "pref_name": "3-((2,3-DIHYDROBENZO[B][1,4]DIOXIN-6-YL)(HYDROXY)METHYL)-1-PHENYLPIPERIDIN-2-ONE", "inchikey": "RCTOVIDBDPFVSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO4/c22-19(14-8-9-17-18(13-14)25-12-11-24-17)16-7-4-10-21(20(16)23)15-5-2-1-3-6-15/h1-3,5-6,8-9,13,16,19,22H,4,7,10-12H2", "smiles": "OC(C1CCCN(C1=O)c2ccccc2)c3ccc4OCCOc4c3"}, {"compound_id": 3224454, "pref_name": "2,3,3A,4,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDENE", "inchikey": "WHNYVDJJCTVMGO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14/c1-2-9-7-4-5-8(6-7)10(9)3-1/h4-5,7-10H,1-3,6H2", "smiles": "C1=CC2CC1C3CCCC23"}, {"compound_id": 3213425, "pref_name": "2-BROMO-6\u00df,9-DIFLUORO-11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "IZAIDEPSSMAJPO-BGHJQIAUSA-N", "inchi": "InChI=1/C23H27BrF2O6/c1-11(27)32-10-19(30)22(31)5-4-12-13-6-16(25)14-7-17(28)15(24)8-21(14,3)23(13,26)18(29)9-20(12,22)2/h7-8,12-13,16,18,29,31H,4-6,9-10H2,1-3H3", "smiles": "O=C1C=C2C(F)CC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C3(F)C2(C=C1Br)C"}, {"compound_id": 3242220, "pref_name": "1,3-DIALLYL-2-[2-(3,5-DIMETHYL-1-PHENYL-1H-PYRAZOL-4-YL)VINYL]-1H-IMIDAZO[4,5-B]QUINOXALINIUM IODIDE", "inchikey": "LLKSCIDUAHNQFJ-CMBBICFISA-N", "inchi": "InChI=1/C28H28N6.HI/c1-5-18-32-26(17-16-23-20(3)31-34(21(23)4)22-12-8-7-9-13-22)33(19-6-2)28-27(32)29-24-14-10-11-15-25(24)30-28;/h5-17,26H,1-2,18-19H2,3-4H3;1H", "smiles": "[I-].N=1C=2C=CC=CC2N=C3C1N(CC=C)C(C=CC=4C(=NN(C=5C=CC=CC5)C4C)C)[NH+]3CC=C"}, {"compound_id": 3245956, "pref_name": "N-ETHYL-3-METHYLANILINE", "inchikey": "GUYMMHOQXYZMJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-3-10-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3", "smiles": "CCNc1cc(C)ccc1"}, {"compound_id": 3243502, "pref_name": "ETHYL 4-((1-BENZYL-1H-BENZIMIDAZOL-2-YL)AMINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "WPQPNOWHQWLFBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N4O2/c1-2-28-22(27)25-14-12-18(13-15-25)23-21-24-19-10-6-7-11-20(19)26(21)16-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,23,24)", "smiles": "CCOC(=O)N1CCC(CC1)Nc1nc2c(cccc2)n1Cc1ccccc1"}, {"compound_id": 3223189, "pref_name": "2-PROPENAL, 2-METHYL-3-[2-(1-METHYLETHYL)PHENYL]-", "inchikey": "BHGPJFYAYGPWHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O/c1-10(2)13-7-5-4-6-12(13)8-11(3)9-14/h4-10H,1-3H3/b11-8+", "smiles": "CC(C)c1c(/C=C(C)/C=O)cccc1"}, {"compound_id": 3253430, "pref_name": "2,4,5-T-PENTYL", "inchikey": "BNANYJKQNHOIPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl3O3/c1-2-3-4-5-18-13(17)8-19-12-7-10(15)9(14)6-11(12)16/h6-7H,2-5,8H2,1H3", "smiles": "CCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3428477, "pref_name": "3-(4-HYDROXY-3-METHOXY-PHENYL)-1-(4-METHOXY-PHENYL)-PROPENONE ", "inchikey": "HOYSEOCCEVHZSJ-YCRREMRBSA-N", "inchi": "InChI=1S/C17H16O4/c1-20-14-7-5-13(6-8-14)15(18)9-3-12-4-10-16(19)17(11-12)21-2/h3-11,19H,1-2H3/b9-3+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccc(O)c(OC)c2"}, {"compound_id": 3220640, "pref_name": "6-CHLOROHEXANOIC ACID", "inchikey": "XWWKSLXUVZVGSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)", "smiles": "OC(=O)CCCCCCl"}, {"compound_id": 3216499, "pref_name": "4-PYRIMIDINOL, 2-AMINO-6-CHLORO-", "inchikey": "VBWACOJLJYUFKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9)", "smiles": "Nc1nc(=O)cc(Cl)[nH]1"}, {"compound_id": 3241055, "pref_name": "BIS(3-METHYLBUTYL) MERCAPTOSUCCINATE", "inchikey": "HHNLQBYPOOATIP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O4S/c1-10(2)5-7-17-13(15)9-12(19)14(16)18-8-6-11(3)4/h10-12,19H,5-9H2,1-4H3", "smiles": "O=C(OCCC(C)C)CC(S)C(=O)OCCC(C)C"}, {"compound_id": 2127355, "pref_name": "MGB-BP-3", "inchikey": "OEKXCVYZBVOWBR-BQYQJAHWSA-N", "inchi": "InChI=1S/C36H37N7O4/c1-41-24-30(20-32(41)35(45)37-13-14-43-15-17-47-18-16-43)40-36(46)33-21-29(23-42(33)2)39-34(44)27-11-9-25(10-12-27)7-8-26-19-28-5-3-4-6-31(28)38-22-26/h3-12,19-24H,13-18H2,1-2H3,(H,37,45)(H,39,44)(H,40,46)/b8-7+", "smiles": "Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1"}, {"compound_id": 3446379, "pref_name": "(E)-3-(4-METHOXYPHENYL)-1-(4-PYRROLIDIN-1-YL-PHENYL)-PROP-2-EN-1-ONE", "inchikey": "ZKXDUBHGZWYXPH-AWNIVKPZSA-N", "inchi": "InChI=1S/C20H21NO2/c1-23-19-11-4-16(5-12-19)6-13-20(22)17-7-9-18(10-8-17)21-14-2-3-15-21/h4-13H,2-3,14-15H2,1H3/b13-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)N3CCCC3)cc1"}, {"compound_id": 3225502, "pref_name": "ALPHA-NICOTYRINE", "inchikey": "YRMIZZHAGCDHTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c1-12-8-4-6-10(12)9-5-2-3-7-11-9/h2-8H,1H3", "smiles": "Cn1cccc1c1ncccc1"}, {"compound_id": 3444137, "pref_name": "(2R,3S)-2-(4-(3-((R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY)-3-OXOPROP-1-ENYL)-2-HYDROXYPHENOXY)-3-(3,4-DIHYDROXYPHENYL)-3-HYDROXYPROPANOIC ACID", "inchikey": "AZOCLKLJIKZOLF-MUMKFUQRSA-N", "inchi": "InChI=1S/C27H24O13/c28-16-5-1-14(10-18(16)30)11-22(26(35)36)39-23(33)8-3-13-2-7-21(20(32)9-13)40-25(27(37)38)24(34)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-32,34H,11H2,(H,35,36)(H,37,38)/b8-3+/t22-,24+,25-/m1/s1", "smiles": "O[C@H]([C@@H](Oc1ccc(\\C=C\\C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)cc1O)C(=O)O)c3ccc(O)c(O)c3"}, {"compound_id": 3250954, "pref_name": "ETHYL (S)-2-HYDROXYPROPIONATE", "inchikey": "LZCLXQDLBQLTDK-BYPYZUCNSA-N", "inchi": "InChI=1/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3", "smiles": "CCOC(=O)[C@H](C)O"}, {"compound_id": 3203186, "pref_name": "CGS 9343B", "inchikey": "HTGCJAAPDHZCHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28N4O2/c1-26(24-11-6-14-29(24)22-9-4-2-7-19(22)17-32-26)18-28-15-12-20(13-16-28)30-23-10-5-3-8-21(23)27-25(30)31/h2-11,14,20H,12-13,15-18H2,1H3,(H,27,31)", "smiles": "CC1(CN2CCC(CC2)N3C(=O)Nc4ccccc34)OCc5ccccc5n6cccc16.OC(=O)C=C/C(O)=O"}, {"compound_id": 3221868, "pref_name": "(E)-2-METHYLHEPT-3-ENE", "inchikey": "CYEZJYAMLNTSKN-VOTSOKGWSA-N", "inchi": "InChI=1/C8H16/c1-4-5-6-7-8(2)3/h6-8H,4-5H2,1-3H3", "smiles": "C(=CC(C)C)CCC"}, {"compound_id": 3195814, "pref_name": "1-TERT-BUTOXY-2-METHYL-3-BUTEN-2-OL", "inchikey": "WRAUWFNNRPSRJR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-6-9(5,10)7-11-8(2,3)4/h6,10H,1,7H2,2-5H3", "smiles": "OC(C=C)(C)COC(C)(C)C"}, {"compound_id": 3231252, "pref_name": "2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOLE", "inchikey": "VTWQUFUBSCXPOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)", "smiles": "NC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O"}, {"compound_id": 3455096, "pref_name": "1-METHYL-2-((4-NITROPHENOXY)METHYL)-1H-BENZO[D]IMIDAZOLE", "inchikey": "AQGQNYNLXYYROJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O3/c1-17-14-5-3-2-4-13(14)16-15(17)10-21-12-8-6-11(7-9-12)18(19)20/h2-9H,10H2,1H3", "smiles": "Cn1c(COc2ccc(cc2)[N+](=O)[O-])nc3ccccc13"}, {"compound_id": 3454987, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-(METHYLSULFONYL)BENZOYL)BENZOHYDRAZIDE", "inchikey": "WMMVFXUSYMACFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O4S/c1-19(2,3)22(18(24)15-7-5-6-8-16(15)20)21-17(23)13-9-11-14(12-10-13)27(4,25)26/h5-12H,1-4H3,(H,21,23)", "smiles": "CC(C)(C)N(NC(=O)c1ccc(cc1)S(=O)(=O)C)C(=O)c2ccccc2Cl"}, {"compound_id": 3213485, "pref_name": "3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIYL DIDODECANOATE", "inchikey": "GJESHOOLCJRQEC-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOC(CCCCCCCCCCC)=O)CCCCCCCCCCC"}, {"compound_id": 3221806, "pref_name": "C. I. 36746", "inchikey": "LRLKZVMLJBNNPE-SNAWJCMRSA-N", "inchi": "InChI=1S/C12H15NO4/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H2,13,14)/b5-4+", "smiles": "COc1cc(C=CC(N)=O)cc(OC)c1OC"}, {"compound_id": 3211125, "pref_name": "ETHANOL, 1,2-DIBROMO-, 1-ACETATE", "inchikey": "UXPDRIMBYCEVCO-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H6Br2O2/c1-3(7)8-4(6)2-5/h4H,2H2,1H3/t4-/m1/s1", "smiles": "CC(=O)OC(Br)CBr"}, {"compound_id": 3219904, "pref_name": "2,4-HEPTANEDIONE, 6-METHYL-", "inchikey": "IGMOYJSFRIASIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3", "smiles": "CC(C)CC(=O)CC(=O)C"}, {"compound_id": 3257450, "pref_name": "3,3,4-TRIMETHYLPYRROLIDINE-2,5-DIONE", "inchikey": "SUPYQTKKYLUOBW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NO2/c1-4-5(9)8-6(10)7(4,2)3/h4H,1-3H3,(H,8,9,10)", "smiles": "O=C1NC(=O)C(C)(C)C1C"}, {"compound_id": 3427398, "pref_name": "N-(3,5-DICHLOROPYRIDIN-4-YL)-7-METHOXY-2-NEOPENTYLBENZOFURAN-4-CARBOXAMIDE ", "inchikey": "OCELOSKSDRCMQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl2N2O3/c1-20(2,3)8-11-7-13-12(5-6-16(26-4)18(13)27-11)19(25)24-17-14(21)9-23-10-15(17)22/h5-7,9-10H,8H2,1-4H3,(H,23,24,25)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3cc(CC(C)(C)C)oc13"}, {"compound_id": 3440605, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-6-(4-CHLOROPHENYL)-2-PHENYL-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "NCLMBQLVULTYND-UHFFFAOYSA-N", "inchi": "InChI=1S/C59H46Cl2F2N6O2S2/c1-70-50-31-13-36(34-48(50)58-66(44-27-19-40(60)20-28-44)56-54(72-58)52(38-15-23-42(62)24-16-38)68(64-56)46-9-5-3-6-10-46)33-37-14-32-51(71-2)49(35-37)59-67(45-29-21-41(61)22-30-45)57-55(73-59)53(39-17-25-43(63)26-18-39)69(65-57)47-11-7-4-8-12-47/h3-32,34-35,52-55,58-59H,33H2,1-2H3", "smiles": "COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(N=C4N3c5ccc(Cl)cc5)c6ccccc6)c7ccc(F)cc7)cc1C8SC9C(N(N=C9N8c%10ccc(Cl)cc%10)c%11ccccc%11)c%12ccc(F)cc%12"}, {"compound_id": 3261102, "pref_name": "2H-PYRAN, TETRAHYDRO-4-METHYLENE-2-(2-METHYL-1-PROPEN-1-YL)-", "inchikey": "JRIATCFPZFOVNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,10H,3-5,7H2,1-2H3", "smiles": "CC(C)=CC1CC(=C)CCO1"}, {"compound_id": 3233655, "pref_name": "PARAXAZONE", "inchikey": "ZHDATZMWGSUDMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O3/c11-9(13)5-12-7-3-1-2-4-8(7)15-6-10(12)14/h1-4H,5-6H2,(H2,11,13)", "smiles": "NC(=O)CN1C(=O)COc2ccccc12"}, {"compound_id": 3249159, "pref_name": "1H,1H-TRIDECAFLUORO-1-IODOHEPTANE", "inchikey": "GBDROMNKGSCMDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H2F13I/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h1H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CI"}, {"compound_id": 3453110, "pref_name": "2-BROMO-5-METHOXY-N'-[(1Z)-PHENYLMETHYLENE]BENZOHYDRAZIDE", "inchikey": "JSCYGHAWQSWNIS-YVLHZVERSA-N", "inchi": "InChI=1S/C15H13BrN2O2/c1-20-12-7-8-14(16)13(9-12)15(19)18-17-10-11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)/b17-10-", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C/c2ccccc2"}, {"compound_id": 3260636, "pref_name": "3-METHYL-5-PHENYLPENTANAL", "inchikey": "DFJMIMVMOIFPQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3", "smiles": "CC(CCc1ccccc1)CC=O"}, {"compound_id": 3197980, "pref_name": "[D-ASP3,ADMADDA5,(E/Z)-DHB7]MC-RR", "inchikey": "XHKHVZRIQATICZ-RYPFVCKKSA-N", "inchi": "InChI=1S/C49H73N13O13/c1-7-32-43(68)56-29(5)42(67)60-35(16-12-22-55-49(52)53)45(70)62-37(47(73)74)25-40(65)58-34(15-11-21-54-48(50)51)44(69)59-33(28(4)41(66)61-36(46(71)72)19-20-39(64)57-32)18-17-26(2)23-27(3)38(75-30(6)63)24-31-13-9-8-10-14-31/h7-10,13-14,17-18,23,27-29,33-38H,11-12,15-16,19-22,24-25H2,1-6H3,(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,26-23+,32-7?/t27-,28-,29+,33-,34-,35-,36+,37+,38-/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(=CC)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O"}, {"compound_id": 3446336, "pref_name": "4-[(6-METHYLPYRIDIN-2-YL)AMINO]-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID", "inchikey": "DJPNWCNQMVHOJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N5O2/c1-12-6-5-9-16(22-12)23-17-14-11-21-24(13-7-3-2-4-8-13)18(14)20-10-15(17)19(25)26/h2-11H,1H3,(H,25,26)(H,20,22,23)", "smiles": "Cc1cccc(Nc2c(cnc3c2cnn3c4ccccc4)C(=O)O)n1"}, {"compound_id": 3193906, "pref_name": "S-[2-(4-PYRIDYL)ETHYL]-L-CYSTEINE", "inchikey": "OBAZTSDKFIRVPD-VIFPVBQESA-N", "inchi": "InChI=1/C10H14N2O2S/c11-9(10(13)14)7-15-6-3-8-1-4-12-5-2-8/h1-2,4-5,9H,3,6-7,11H2,(H,13,14)", "smiles": "O=C(O)C(N)CSCCC=1C=CN=CC1"}, {"compound_id": 3251953, "pref_name": "(2,4,6-TRIMETHYLBENZOYL)BIS(O-TOLYL)PHOSPHINE OXIDE", "inchikey": "HTJAVJQJNIBGMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25O2P/c1-16-14-19(4)23(20(5)15-16)24(25)27(26,21-12-8-6-10-17(21)2)22-13-9-7-11-18(22)3/h6-15H,1-5H3", "smiles": "Cc1cc(C)c(C(=O)P(=O)(c2ccccc2C)c2ccccc2C)c(C)c1"}, {"compound_id": 3441240, "pref_name": "3-(HYDROXY(O-TOLYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE ", "inchikey": "PKZOOMXPNWUVIK-YPKPFQOOSA-N", "inchi": "InChI=1S/C15H17NO3/c1-9(2)16-8-12(17)13(15(16)19)14(18)11-7-5-4-6-10(11)3/h4-7,9,18H,8H2,1-3H3/b14-13-", "smiles": "CC(C)N1CC(=O)\\C(=C(\\O)/c2ccccc2C)\\C1=O"}, {"compound_id": 3207407, "pref_name": "2 , 3 , 6 , 7-TETRACHLORONAPHTHALENE", "inchikey": "XTTLUUBHRXWFSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl4/c11-7-1-5-2-9(13)10(14)4-6(5)3-8(7)12/h1-4H", "smiles": "Clc1cc2cc(Cl)c(Cl)cc2cc1Cl"}, {"compound_id": 3243394, "pref_name": "2-BUTENOIC ACID, 3-METHYL-, 3,7-DIMETHYL-6-OCTEN-1-YL ESTER", "inchikey": "DCEUMOZSMAUPSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,11,14H,6,8-10H2,1-5H3", "smiles": "CC(CCOC(=O)C=C(C)C)CCC=C(C)C"}, {"compound_id": 3227757, "pref_name": "LUCIDIN", "inchikey": "AMIDUPFSOUCLQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2", "smiles": "OCC1=C(O)C=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O"}, {"compound_id": 3210923, "pref_name": "N-NITROSO-N-METHYLETHYLAMINE", "inchikey": "RTDCJKARQCRONF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3", "smiles": "CCN(C)N=O"}, {"compound_id": 3202764, "pref_name": "DL-DIEPOXYBUTANE", "smiles": "C1C(C2CO2)O1"}, {"compound_id": 3427882, "pref_name": "5-(2-CHLORO-4-FLUORO-PHENYL)-7-(1-CYCLOBUTYL-PIPERIDIN-4-YL)-1-(2,6-DICHLORO-PHENYL)-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "BQFXJXUZORXVKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27Cl3FN3O/c30-24-5-2-6-25(31)28(24)36-27-14-18(17-9-11-35(12-10-17)20-3-1-4-20)13-22(23(27)16-34-29(36)37)21-8-7-19(33)15-26(21)32/h2,5-8,13-15,17,20H,1,3-4,9-12,16H2,(H,34,37)", "smiles": "Fc1ccc(c(Cl)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)C5CCN(CC5)C6CCC6"}, {"compound_id": 3448441, "pref_name": "ETHYL 2-(2-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)-2-NITROETHYLTHIO)ACETATE", "inchikey": "FTUJSYJTFDBTOK-NTCAYCPXSA-N", "inchi": "InChI=1S/C15H19ClN4O4S/c1-2-24-14(21)10-25-9-12(20(22)23)15-17-5-6-19(15)8-11-3-4-13(16)18-7-11/h3-4,7,17H,2,5-6,8-10H2,1H3/b15-12+", "smiles": "CCOC(=O)CSC\\C(=C/1\\NCCN1Cc2ccc(Cl)nc2)\\[N+](=O)[O-]"}, {"compound_id": 3246942, "pref_name": "N,N'-BIS(1-METHYLPROPYL)-1,4-BENZENEDIAMINE", "inchikey": "FSWDLYNGJBGFJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N2/c1-5-11(3)15-13-7-9-14(10-8-13)16-12(4)6-2/h7-12,15-16H,5-6H2,1-4H3", "smiles": "CCC(C)Nc1ccc(NC(C)CC)cc1"}, {"compound_id": 3438219, "pref_name": "N'-(4-(METHYLTHIO)BENZYLIDENE)ISONICOTINOHYDRAZIDE", "inchikey": "IUQQGVMRVCDRSZ-MHWRWJLKSA-N", "inchi": "InChI=1S/C14H13N3OS/c1-19-13-4-2-11(3-5-13)10-16-17-14(18)12-6-8-15-9-7-12/h2-10H,1H3,(H,17,18)/b16-10+", "smiles": "CSc1ccc(\\C=N\\NC(=O)c2ccncc2)cc1"}, {"compound_id": 3254182, "pref_name": "INOSINE 5'-(TRIHYDROGEN DIPHOSPHATE)", "inchikey": "JPXZQMKKFWMMGK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)", "smiles": "O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O"}, {"compound_id": 3251560, "pref_name": "CYCLOHEXANECARBOXYLIC ACID, 1-AMINO-", "inchikey": "WOXWUZCRWJWTRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)", "smiles": "O=C(O)C1(N)CCCCC1"}, {"compound_id": 3204654, "pref_name": "2-PYRROLIDINONE, 1-(HYDROXYMETHYL)-", "inchikey": "PJEXUIKBGBSHBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO2/c7-4-6-3-1-2-5(6)8/h7H,1-4H2", "smiles": "OCN1CCCC1=O"}, {"compound_id": 3450163, "pref_name": "(1S,2S,5S,6S,7S,8S,9R,12R)-7,8,12-TRIS(ACETYLOXY)-2-HYDROXY-2,6,10,10-TETRAMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-YL BENZOATE", "inchikey": "WGDSITUJTHQBSE-TWTSRNLUSA-N", "inchi": "InChI=1S/C28H36O10/c1-15(29)34-21-20-22(35-16(2)30)28(38-25(20,4)5)26(6,33)14-13-19(27(28,7)23(21)36-17(3)31)37-24(32)18-11-9-8-10-12-18/h8-12,19-23,33H,13-14H2,1-7H3/t19-,20+,21-,22+,23+,26-,27-,28-/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@@H](OC(=O)C)[C@]2(C)[C@H](CC[C@](C)(O)[C@]23OC(C)(C)[C@H]1[C@H]3OC(=O)C)OC(=O)c4ccccc4"}, {"compound_id": 3261235, "pref_name": "3-ETHYLHEXAHYDRO-3-(3-HYDROXYPHENYL)-1-METHYL-2H-AZEPIN-2-ONE", "inchikey": "YFSJZMANJNLCOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21NO2/c1-3-15(12-7-6-8-13(17)11-12)9-4-5-10-16(2)14(15)18/h6-8,11,17H,3-5,9-10H2,1-2H3", "smiles": "O=C1N(C)CCCCC1(C=2C=CC=C(O)C2)CC"}, {"compound_id": 3248644, "pref_name": "1,3-PROPANEDIAMINE, N-PROPYL-", "inchikey": "OWKYZAGJTTTXOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3", "smiles": "CCCNCCCN"}, {"compound_id": 3193138, "pref_name": "4-(4-METHYL-3-PENTENYL)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "MQBIZQLCHSZBOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,10,13H,3,5,7-9H2,1-2H3", "smiles": "CC(C)=CCCC1=CCC(CC1)C=O"}, {"compound_id": 3445437, "pref_name": "2-BROMO-3-(4-BROMOPHENYL-1-PHENYLPYRAZOL-4-YL)-2-PROPENOIC ACID", "inchikey": "MMFCBZHUFRJIDR-YBEGLDIGSA-N", "inchi": "InChI=1S/C18H12Br2N2O2/c19-14-8-6-12(7-9-14)17-13(10-16(20)18(23)24)11-22(21-17)15-4-2-1-3-5-15/h1-11H,(H,23,24)/b16-10-", "smiles": "OC(=O)\\C(=C\\c1cn(nc1c2ccc(Br)cc2)c3ccccc3)\\Br"}, {"compound_id": 3202592, "pref_name": "(R)-1,2,3,4,10,14B-HEXAHYDRO-2-METHYLPYRAZINO[2,1-A]PYRIDO[2,3-C][2]BENZAZEPINE", "inchikey": "RONZAEMNMFQXRA-INIZCTEOSA-N", "inchi": "InChI=1/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3", "smiles": "CN1CCN2[C@@H](C1)c3ccccc3Cc4cccnc24"}, {"compound_id": 3198431, "pref_name": "1-METHYLANTHRACENE", "inchikey": "KZNJSFHJUQDYHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12/c1-11-5-4-8-14-9-12-6-2-3-7-13(12)10-15(11)14/h2-10H,1H3", "smiles": "Cc1cccc2c1cc1ccccc1c2"}, {"compound_id": 3428764, "pref_name": "2-PHENYL-1H-BENZIMIDAZOLE ", "inchikey": "DWYHDSLIWMUSOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)", "smiles": "c1ccc(cc1)c2nc3ccccc3[nH]2"}, {"compound_id": 3457271, "pref_name": "1-(5-((2-BENZOYL-4-CHLORO-5-METHYLPHENOXY)METHYL)-1,3,4-OXADIAZOL-2-YL)-4-(3-BROMOPHENYL)-3-CHLOROAZETIDIN-2-ONE", "inchikey": "CFLZLIJXWYUYLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18BrCl2N3O4/c1-14-10-20(18(12-19(14)28)24(33)15-6-3-2-4-7-15)35-13-21-30-31-26(36-21)32-23(22(29)25(32)34)16-8-5-9-17(27)11-16/h2-12,22-23H,13H2,1H3", "smiles": "Cc1cc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(cc1Cl)C(=O)c5ccccc5"}, {"compound_id": 3230420, "pref_name": "GUANOSINE 3'-(DIHYDROGEN PHOSPHATE)", "inchikey": "ZDPUTNZENXVHJC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)", "smiles": "O=C1NC(=N)NC2=C1N=CN2C3OC(CO)C(OP(=O)(O)O)C3O"}, {"compound_id": 3244887, "pref_name": "8-(ACETYLOXY)-20-ETHYL-13-HYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITAN-14-YL 4-METHOXYBENZOATE (CRASSICAULINE A)", "inchikey": "GAZDXIGXYWVWQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC"}, {"compound_id": 3234059, "pref_name": "2,2-DIMETHOXYETHYL(METHYL)AMINE", "inchikey": "HUMIEJNVCICTPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO2/c1-6-4-5(7-2)8-3/h5-6H,4H2,1-3H3", "smiles": "CNCC(OC)OC"}, {"compound_id": 3444012, "pref_name": "DIISOBUTYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "LJILYATXUDXMDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32ClN3O4/c1-8-15-25-19(20(23)26-15)18-16(21(27)29-9-11(2)3)13(6)24-14(7)17(18)22(28)30-10-12(4)5/h11-12,18,24H,8-10H2,1-7H3,(H,25,26)", "smiles": "CCc1nc(Cl)c([nH]1)C2C(=C(C)NC(=C2C(=O)OCC(C)C)C)C(=O)OCC(C)C"}, {"compound_id": 3193508, "pref_name": "(3-(2,3-EPOXYPROPOXY)PROPYL)(2-METHOXYETHOXY)DIMETHYLSILANE", "inchikey": "LNRZNEMBUREBON-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O4Si/c1-12-6-7-15-16(2,3)8-4-5-13-9-11-10-14-11/h11H,4-10H2,1-3H3", "smiles": "O(C)CCO[Si](C)(C)CCCOCC1OC1"}, {"compound_id": 3206790, "pref_name": "MONOBUTYL PHTHALATE", "inchikey": "YZBOVSFWWNVKRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)", "smiles": "CCCCOC(=O)c1ccccc1C(O)=O"}, {"compound_id": 3249854, "pref_name": "A,A,\u00df,\u00df-TETRAFLUORO-P-NITROPHENETOLE", "inchikey": "VNSOCOWFQDIYTN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F4NO3/c9-7(10)8(11,12)16-6-3-1-5(2-4-6)13(14)15/h1-4,7H", "smiles": "O=[N+]([O-])C1=CC=C(OC(F)(F)C(F)F)C=C1"}, {"compound_id": 3239004, "pref_name": "DIBROMOTRIBUTYLANTIMONY", "inchikey": "TVNLJOAPGNUGKE-UHFFFAOYSA-L", "inchi": "InChI=1S/3C4H9.2BrH.Sb/c3*1-3-4-2;;;/h3*1,3-4H2,2H3;2*1H;/q;;;;;+2/p-2", "smiles": "CCCC[Sb](Br)(Br)(CCCC)CCCC"}, {"compound_id": 3225261, "pref_name": "NAPHTHO[1,2-B]FURAN", "inchikey": "BAWIKCOPJPVUKL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8O/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11/h1-8H", "smiles": "O1C=CC=2C=CC=3C=CC=CC3C12"}, {"compound_id": 3451311, "pref_name": "N-(2-CHLOROBENZYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "HNDAEWVBWDPESP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClN3S/c18-15-9-5-4-8-14(15)12-19-17(22)21-11-10-16(20-21)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,22)", "smiles": "Clc1ccccc1CNC(=S)N2CCC(=N2)c3ccccc3"}, {"compound_id": 3444366, "pref_name": "N-[3-CHLORO-2-(4-METHYL-PHENYL)-4-OXOAZETIDIN-1-YL]ISONICOTINAMIDE", "inchikey": "YGRBMKMKAMXYSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O2/c1-10-2-4-11(5-3-10)14-13(17)16(22)20(14)19-15(21)12-6-8-18-9-7-12/h2-9,13-14H,1H3,(H,19,21)", "smiles": "Cc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccncc3"}, {"compound_id": 3449485, "pref_name": "(R)-1-(3,4-DICHLOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "JHHFBOCTYIVIIF-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H14Cl2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-12-7-8-13(16)14(17)9-12/h2-10H,1H3,(H2,18,19,20)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)c2ccccc2"}, {"compound_id": 3436348, "pref_name": "2-PROPYL-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "BLCHPNPGXFDKHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO2/c1-2-9-16-14(17)11-7-3-5-10-6-4-8-12(13(10)11)15(16)18/h3-8H,2,9H2,1H3", "smiles": "CCCN1C(=O)c2cccc3cccc(C1=O)c23"}, {"compound_id": 3449810, "pref_name": "(+)-(R)-1-(2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "SCKARAFQEXXJCX-SNVBAGLBSA-N", "inchi": "InChI=1S/C16H14F4N2O/c1-10(11-5-3-2-4-6-11)21-15(23)22-14-9-12(16(18,19)20)7-8-13(14)17/h2-10H,1H3,(H2,21,22,23)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cc(ccc1F)C(F)(F)F)c2ccccc2"}, {"compound_id": 3430814, "pref_name": "GERANIN A", "inchikey": "LQRHGTVFFPMWCG-TXZJYACMSA-N", "inchi": "InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26+,27+,29+,30-/m0/s1", "smiles": "O[C@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c6ccc(O)cc6)c7ccc(O)cc7"}, {"compound_id": 3236181, "pref_name": "16-(TETRAHYDRO-2-FURYL)-3,6,9,12,15-PENTAOXAHEXADECYL ACRYLATE", "inchikey": "CTVTVTUUJWVDSV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H32O8/c1-2-18(19)26-15-14-23-11-10-21-7-6-20-8-9-22-12-13-24-16-17-4-3-5-25-17/h2,17H,1,3-16H2", "smiles": "O=C(OCCOCCOCCOCCOCCOCC1OCCC1)C=C"}, {"compound_id": 3217622, "pref_name": "(-)-EPIGALLOCATECHIN GALLATE", "inchikey": "WMBWREPUVVBILR-WIYYLYMNSA-N", "inchi": "InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1", "smiles": "C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O"}, {"compound_id": 3214066, "pref_name": "ANTHRACENE, 9,10-DICHLORO-", "inchikey": "FKDIWXZNKAZCBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H", "smiles": "Clc1c2ccccc2c(Cl)c2ccccc12"}, {"compound_id": 3251716, "pref_name": "5-[2-[[3-(1,3-BENZODIOXOL-5-YL)-1-METHYLPROPYL]AMINO]-1-HYDROXYETHYL]SALICYLAMIDE", "inchikey": "MPQWSYJGFLADEW-UHFFFAOYSA-N", "inchi": "InChI=1/C20H24N2O5/c1-12(2-3-13-4-7-18-19(8-13)27-11-26-18)22-10-17(24)14-5-6-16(23)15(9-14)20(21)25/h4-9,12,17,22-24H,2-3,10-11H2,1H3,(H2,21,25)", "smiles": "O=C(N)C1=CC(=CC=C1O)C(O)CNC(C)CCC2=CC=C3OCOC3=C2"}, {"compound_id": 3445418, "pref_name": "17-OXIMINO-5-ANDROSTEN-3BETA-YL 4-CHLOROBENZOATE", "inchikey": "TXUUEGXZHVMHOX-PCZBPSRDSA-N", "inchi": "InChI=1S/C26H32ClNO3/c1-25-13-11-19(31-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28-30)26(21,2)14-12-22(20)25/h3-7,19-22,30H,8-15H2,1-2H3/b28-23+/t19-,20-,21-,22-,25-,26-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC(=O)c5ccc(Cl)cc5)[C@@H]1CC/C/2=N\\O"}, {"compound_id": 3448416, "pref_name": "METHYL N-DIPHENYLPHOSPHOROTHIOYL-P,P-DIPHENYLPHOSPHINIMIDOTHIOATE", "inchikey": "PBQRCEDERDNXST-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23NP2S2/c1-30-28(24-18-10-4-11-19-24,25-20-12-5-13-21-25)26-27(29,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h2-21H,1H3", "smiles": "CSP(=NP(=S)(c1ccccc1)c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3247944, "pref_name": "2-ETHYL-4-METHOXY-5-METHYLFURAN-3(2H)-ONE", "inchikey": "GIIVIXMJDFNNQY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O3/c1-4-6-7(9)8(10-3)5(2)11-6/h6H,4H2,1-3H3", "smiles": "O=C1C(OC)=C(OC1CC)C"}, {"compound_id": 3248442, "pref_name": "METHYLASIMILOBINE", "inchikey": "AKXOIHNFHOEPHN-CQSZACIVSA-N", "smiles": "CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)OC)O"}, {"compound_id": 3253681, "pref_name": "6-AMINO-5-[[2-[(ETHYLPHENYLAMINO)SULPHONYL]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "RJZLMBIYRSBCDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H22N4O6S2/c1-2-28(17-8-4-3-5-9-17)35(30,31)22-11-7-6-10-20(22)26-27-24-19(25)13-12-16-14-18(36(32,33)34)15-21(29)23(16)24/h3-15,29H,2,25H2,1H3,(H,32,33,34)", "smiles": "O=S(=O)(O)C1=CC(O)=C2C(C=CC(N)=C2N=NC=3C=CC=CC3S(=O)(=O)N(C=4C=CC=CC4)CC)=C1"}, {"compound_id": 3250715, "pref_name": "TRIHEXYLPHOSPHINE OXIDE", "inchikey": "PPDZLUVUQQGIOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39OP/c1-4-7-10-13-16-20(19,17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3", "smiles": "CCCCCCP(=O)(CCCCCC)CCCCCC"}, {"compound_id": 3233825, "pref_name": "DODECANOPHENONE", "inchikey": "DJNJZIFFCJTUDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-13-16-18(19)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3", "smiles": "CCCCCCCCCCCC(=O)c1ccccc1"}, {"compound_id": 3245959, "pref_name": "TESIMIDE(USAN)", "inchikey": "JFTOCKFCHJCDDX-UVTDQMKNSA-N", "inchi": "InChI=1S/C16H15NO2/c18-15-13-9-5-4-8-12(13)14(16(19)17-15)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,17,18,19)/b14-10-", "smiles": "O=C1NC(=O)C(=C/c2ccccc2)C3=C1CCCC3"}, {"compound_id": 3227844, "pref_name": "METHYL 4-[[2-(ACETYLAMINO)-4,5-DICHLOROPHENYL]AMINO]BUTYRATE", "inchikey": "ISHOUVWLWQRCDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl2N2O3/c1-8(18)17-12-7-10(15)9(14)6-11(12)16-5-3-4-13(19)20-2/h6-7,16H,3-5H2,1-2H3,(H,17,18)", "smiles": "COC(=O)CCCNc1cc(Cl)c(Cl)cc1NC(=O)C"}, {"compound_id": 2324531, "pref_name": "BMS-986251", "inchikey": "JQORWGARJVSRBA-QOTTZFGFSA-N", "inchi": "InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1", "smiles": "C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12"}, {"compound_id": 3251782, "pref_name": "POLY[OXY(METHYL-1,2-ETHANEDIYL)], .ALPHA.,.ALPHA.'-(2,2-DIMETHYL-1,3-PROPANEDIYL)BIS[.OMEGA.-[(1-OXO-2-PROPEN-1-YL)OXY]-", "inchikey": "NQGDHQASSFDDLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O6/c1-5-15(18)22-11-7-9-20-13-17(3,4)14-21-10-8-12-23-16(19)6-2/h5-6H,1-2,7-14H2,3-4H3", "smiles": "CC(C)(COCCCOC(=O)C=C)COCCCOC(=O)C=C"}, {"compound_id": 3427164, "pref_name": "1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-6-METHYL-1H-BENZO[D]IMIDAZOLE-7-CARBOXYLIC ACID ", "inchikey": "ASTUBQXUYGZCJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N6O2/c1-3-4-9-23-28-22-15-10-17(2)24(27(34)35)25(22)33(23)16-18-11-13-19(14-12-18)20-7-5-6-8-21(20)26-29-31-32-30-26/h5-8,10-15H,3-4,9,16H2,1-2H3,(H,34,35)(H,29,30,31,32)", "smiles": "CCCCc1nc2ccc(C)c(C(=O)O)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3244851, "pref_name": "L-CHLOROMETHYL (2-PHENYL-1-(P-TOLUENESULPHONYLAMINO)ETHYL) KETONE", "inchikey": "MQUQNUAYKLCRME-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3", "smiles": "O=C(CCl)C(NS(=O)(=O)C1=CC=C(C=C1)C)CC=2C=CC=CC2"}, {"compound_id": 3242536, "pref_name": "NIFLUMIC ACID TP 48 (NEG)", "inchikey": "HLAGRQVGUAWUHV-PTFSRLPTSA-K", "inchi": "InChI=1S/C13H9F3N2O6/c14-13(15,16)8(12(23)24)4-6(5-9(19)20)18-10-7(11(21)22)2-1-3-17-10/h1-5H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-3/b6-5+,8-4+", "smiles": "[O-]C(=O)C=C(NC1=NC=CC=C1C([O-])=O)/C=C(C([O-])=O)C(F)(F)F"}, {"compound_id": 3454947, "pref_name": "(Z)-2-(METHOXYIMINO)-N-METHYL-2-(2-(PHENOXYMETHYL)PHENYL)ACETAMIDE", "inchikey": "KYPNOVKXLBXRJL-MNDPQUGUSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-18-17(20)16(19-21-2)15-11-7-6-8-13(15)12-22-14-9-4-3-5-10-14/h3-11H,12H2,1-2H3,(H,18,20)/b19-16-", "smiles": "CNC(=O)\\C(=N/OC)\\c1ccccc1COc2ccccc2"}, {"compound_id": 3214625, "pref_name": "CYCLOHEXYL (4-CHLORO-2-METHYLPHENOXY)ACETATE", "inchikey": "AJWRKFICJCAFEK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19ClO3/c1-11-9-12(16)7-8-14(11)18-10-15(17)19-13-5-3-2-4-6-13/h7-9,13H,2-6,10H2,1H3", "smiles": "O=C(OC1CCCCC1)COC2=CC=C(Cl)C=C2C"}, {"compound_id": 2318927, "pref_name": "PYRETHRINS", "inchikey": "VXSIXFKKSNGRRO-MXOVTSAMSA-N", "inchi": "InChI=1S/C22H28O5.C21H28O3/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6;1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3;7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+;9-8-/t2*16-,18+,19+/m11/s1", "smiles": "C=C/C=C\\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\\C)C(=O)OC)C2(C)C)CC1=O.C=C/C=C\\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O"}, {"compound_id": 3210236, "pref_name": "S-[1-METHYL-1-(4-METHYL-5-OXO-3-CYCLOHEXEN-1-YL)ETHYL] ETHANETHIOATE", "inchikey": "LAEKDWBTDIBHPP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2S/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3", "smiles": "O=C(SC(C)(C)C1CC=C(C(=O)C1)C)C"}, {"compound_id": 3445536, "pref_name": "(Z)-3-BENZYL-5-((4-CHLORO-2-(PIPERIDIN-1-YL)THIAZOL-5-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "YXRWBRGLUNWOIG-PTNGSMBKSA-N", "inchi": "InChI=1S/C19H18ClN3O2S2/c20-16-14(26-18(21-16)22-9-5-2-6-10-22)11-15-17(24)23(19(25)27-15)12-13-7-3-1-4-8-13/h1,3-4,7-8,11H,2,5-6,9-10,12H2/b15-11-", "smiles": "Clc1nc(sc1\\C=C\\2/SC(=O)N(Cc3ccccc3)C2=O)N4CCCCC4"}, {"compound_id": 3450952, "pref_name": "2-(3-(TRIFLUOROMETHYL)PHENOXY)ETHYL BENZYLCARBAMATE", "inchikey": "DNQWYAVQAJZNLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F3NO3/c18-17(19,20)14-7-4-8-15(11-14)23-9-10-24-16(22)21-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,21,22)", "smiles": "FC(F)(F)c1cccc(OCCOC(=O)NCc2ccccc2)c1"}, {"compound_id": 3221873, "pref_name": "3-AMINO-1,2,4-TRIAZINE", "inchikey": "MJIWQHRXSLOUJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)", "smiles": "C1=CN=NC(=N1)N"}, {"compound_id": 3458558, "pref_name": "1-ETHOXY-5-ISOPROPYL-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "BINVQLZYYIPHSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O2S2/c1-4-19-17-14(21-11-8-6-5-7-9-11)12(10(2)3)13(18)16-15(17)20/h5-10H,4H2,1-3H3,(H,16,18,20)", "smiles": "CCON1C(=S)NC(=O)C(=C1Sc2ccccc2)C(C)C"}, {"compound_id": 3235974, "pref_name": "CIS-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLANE-4-YLMETHYL BENZOATE", "inchikey": "OYTQFYBMBBVDPN-UHFFFAOYSA-N", "inchi": 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"pref_name": "BENZYLTRICHLOROBENZENE", "inchikey": "KQBYLYYPEWNVQB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9Cl3/c14-11-7-6-10(12(15)13(11)16)8-9-4-2-1-3-5-9/h1-7H,8H2", "smiles": "ClC1=CC=C(C(Cl)=C1Cl)CC=2C=CC=CC2"}, {"compound_id": 3433681, "pref_name": "2-NITRO-N-(16-OXOAZACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "BGMLWWCIIYZKLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33N3O5S/c25-21-16-8-6-4-2-1-3-5-7-12-18(13-11-17-22-21)23-30(28,29)20-15-10-9-14-19(20)24(26)27/h9-10,14-15,18,23H,1-8,11-13,16-17H2,(H,22,25)", "smiles": "[O-][N+](=O)c1ccccc1S(=O)(=O)NC2CCCCCCCCCCC(=O)NCCC2"}, {"compound_id": 3254230, "pref_name": "4-{4-[(2-ETHYLHEXYL)OXY]PHENYL}-1LAMBDA\u2074,4-THIAZINANE-1,1-BIS(OLATE)", "inchikey": "UJCWJLJVWQCZEP-UHFFFAOYSA-L", "inchi": "InChI=1S/C18H31NO3S/c1-3-5-6-16(4-2)15-22-18-9-7-17(8-10-18)19-11-13-23(20,21)14-12-19/h7-10,16,20-21H,3-6,11-15H2,1-2H3/p-2", "smiles": "CCCCC(CC)COc1ccc(cc1)N1CCS([O-])([O-])CC1"}, {"compound_id": 3247422, "pref_name": 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"InChI=1S/C23H18O/c24-23-19(15-17-9-3-1-4-10-17)16-22(18-11-5-2-6-12-18)20-13-7-8-14-21(20)23/h1-14,16,24H,15H2", "smiles": "Oc1c(Cc2ccccc2)cc(c3ccccc3)c4ccccc14"}, {"compound_id": 3204504, "pref_name": "2,3,4,6,8-PENTACHLORODIBENZOFURAN", "inchikey": "MKRFORPSRBMAIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-5-6-3-7(14)9(16)10(17)12(6)18-11(5)8(15)2-4/h1-3H", "smiles": "ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=C1"}, {"compound_id": 3456465, "pref_name": "6,7-O,O-DEMETHYLENE-6,7-O,O-DIBENZYLPODOPHYLLOTOXIN", "inchikey": "FRQQEXCMOQEUCC-HKETVKKZSA-N", "inchi": "InChI=1S/C35H34O8/c1-38-29-14-23(15-30(39-2)34(29)40-3)31-24-16-27(41-18-21-10-6-4-7-11-21)28(42-19-22-12-8-5-9-13-22)17-25(24)33(36)26-20-43-35(37)32(26)31/h4-17,26,31-33,36H,18-20H2,1-3H3/t26-,31+,32-,33-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc(OCc5ccccc5)c(OCc6ccccc6)cc24"}, {"compound_id": 3214669, "pref_name": "BILANAFOS", "inchikey": "GINJFDRNADDBIN-FXQIFTODSA-N", "inchi": "InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1", "smiles": "C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCP(=O)(C)O)N"}, {"compound_id": 3447644, "pref_name": "(1S)-2-[(1'S,2R,7'S,9'S,12'S)-7'-[(ACETYLOXY)METHYL]-12'-METHYL-8',11'-DIOXO-10'-OXASPIRO[OXIRANE-2,6'-TRICYCLO[7.2.1.0^{2,7}]DODECANE]-1'-YL]-1-(FURAN-3-YL)ETHYL ACETATE", "inchikey": "LMLJFCIRTLQZHG-DERIVEDQSA-N", "inchi": "InChI=1S/C24H28O9/c1-13-19-20(27)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13,21(28)33-19)9-17(32-15(3)26)16-6-8-29-10-16/h6,8,10,13,17-19H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18?,19+,22+,23-,24+/m1/s1", "smiles": "C[C@@H]1[C@@H]2OC(=O)[C@@]1(C[C@H](OC(=O)C)c3cocc3)C4CCC[C@]5(CO5)[C@]4(COC(=O)C)C2=O"}, {"compound_id": 3194862, "pref_name": "PROTOPORPHYRIN", "inchikey": "KSFOVUSSGSKXFI-UJJXFSCMSA-N", "inchi": "InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-", "smiles": "CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C"}, {"compound_id": 3223074, "pref_name": "1,3-BENZODIOXOL-5-YLMETHYL PIVALATE", "inchikey": "QIKMSBWNVVQENG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O4/c1-13(2,3)12(14)15-7-9-4-5-10-11(6-9)17-8-16-10/h4-6H,7-8H2,1-3H3", "smiles": "CC(C)(C)C(=O)OCc1cc2c(OCO2)cc1"}, {"compound_id": 3229210, "pref_name": "5-METHOXY-2-TETRALONE", "inchikey": "MDAIAXRTLTVEOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-13-11-4-2-3-8-7-9(12)5-6-10(8)11/h2-4H,5-7H2,1H3", "smiles": "COc1cccc2c1CCC(=O)C2"}, {"compound_id": 3205049, "pref_name": "BENZOIC ACID, 4-METHOXY-, ETHYL ESTER", "inchikey": "FHUODBDRWMIBQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1ccc(OC)cc1"}, {"compound_id": 3216979, "pref_name": "SODIUM DITHIONATE", "inchikey": "CSMWJXBSXGUPGY-UHFFFAOYSA-L", "inchi": "InChI=1/2Na.H2O6S2/c;;1-7(2,3)8(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])S(=O)(=O)[O-]"}, {"compound_id": 3211832, "pref_name": "O-FLUOROPHENYL ISOTHIOCYANATE", "inchikey": "OAGDRIUTLPDSMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4FNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H", "smiles": "FC=1C=CC=CC1N=C=S"}, {"compound_id": 3252471, "pref_name": "1-BROMO-2,4,5-TRIFLUOROBENZENE", "inchikey": "DVTULTINXNWGJY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2BrF3/c7-3-1-5(9)6(10)2-4(3)8/h1-2H", "smiles": "FC=1C=C(F)C(Br)=CC1F"}, {"compound_id": 3256215, "pref_name": "1-ETHYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "JYEMHOTUCUFTLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O2/c1-2-7-3-4(8)6-5(7)9/h2-3H2,1H3,(H,6,8,9)", "smiles": "CCN1CC(=O)NC1=O"}, {"compound_id": 3253390, "pref_name": "1-(BUTYLAMINO)CYCLOHEXYLPHOSPHONIC ACID DIBUTYL ESTER", "inchikey": "NMBXMBCZBXUXAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38NO3P/c1-4-7-15-19-18(13-11-10-12-14-18)23(20,21-16-8-5-2)22-17-9-6-3/h19H,4-17H2,1-3H3", "smiles": "CCCCNC1(CCCCC1)P(=O)(OCCCC)OCCCC"}, {"compound_id": 2127341, "pref_name": "METHOHEXITAL", "inchikey": "NZXKDOXHBHYTKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)", "smiles": "C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O"}, {"compound_id": 3445698, "pref_name": "2-(1,3-BENZOTHIAZOL-2-YLSULFANYL)-N'-[4-(4-CHLOROPHENOXY)BENZYLIDENE]ACETOHYDRAZIDE", "inchikey": "ZOHRIFGXNCVYTM-ZMOGYAJESA-N", "inchi": "InChI=1S/C22H16ClN3O2S2/c23-16-7-11-18(12-8-16)28-17-9-5-15(6-10-17)13-24-26-21(27)14-29-22-25-19-3-1-2-4-20(19)30-22/h1-13H,14H2,(H,26,27)/b24-13+", "smiles": "Clc1ccc(Oc2ccc(\\C=N\\NC(=O)CSc3nc4ccccc4s3)cc2)cc1"}, {"compound_id": 3225959, "pref_name": "REACTION PRODUCT OF BORIC ACID WITH GLYCEROL MONOGLYCERIDE", "inchikey": "DGWZNSALAGPQGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50.C4H10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(4)23-22-24(3)6-2;1-4(2)3/h24H,4-23H2,1-3H3;4H,1-3H3", "smiles": "CC(C)C.CCCCCCCCCCCCCCCCCC(=C)CCC(C)CC"}, {"compound_id": 3221325, "pref_name": "BUTYL 3,3-BIS[(TERT-BUTYL)DIOXY]BUTYRATE", "inchikey": "FGTGLSICSXCNJM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O6/c1-9-10-11-18-13(17)12-16(8,21-19-14(2,3)4)22-20-15(5,6)7/h9-12H2,1-8H3", "smiles": "O=C(OCCCC)CC(OOC(C)(C)C)(OOC(C)(C)C)C"}, {"compound_id": 2125612, "pref_name": "WARFARIN POTASSIUM", "inchikey": "WSHYKIAQCMIPTB-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1", "smiles": "CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+]"}, {"compound_id": 3458679, "pref_name": "ETHYL 2-(6-IODO-2-(THIOPHEN-2-YL)QUINAZOLIN-4-YLOXY)ACETATE", "inchikey": "TWPXHBBUBWNCHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13IN2O3S/c1-2-21-14(20)9-22-16-11-8-10(17)5-6-12(11)18-15(19-16)13-4-3-7-23-13/h3-8H,2,9H2,1H3", "smiles": "CCOC(=O)COc1nc(nc2ccc(I)cc12)c3cccs3"}, {"compound_id": 3448134, "pref_name": "3-ALLYL-6-CHLORO-2-ETHOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "RLCDTCPXRCCYFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClNO2PS/c1-3-7-14-9-10-8-11(13)5-6-12(10)16-17(14,18)15-4-2/h3,5-6,8H,1,4,7,9H2,2H3", "smiles": "CCOP1(=S)Oc2ccc(Cl)cc2CN1CC=C"}, {"compound_id": 3230296, "pref_name": "GALTIFENIN", "inchikey": "DVBXFRSRFUTZTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21IN2O5/c1-3-10-5-6-12(17)11(4-2)16(10)18-13(20)7-19(8-14(21)22)9-15(23)24/h5-6H,3-4,7-9H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)", "smiles": "CCc1ccc(I)c(CC)c1NC(=O)CN(CC(O)=O)CC(O)=O"}, {"compound_id": 3262225, "pref_name": "(S)-METOPROLOL", "inchikey": "IUBSYMUCCVWXPE-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/t14-/m0/s1", "smiles": "COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1"}, {"compound_id": 3243092, "pref_name": "ETHENE, [2-(2-ETHOXYETHOXY)ETHOXY]-", "inchikey": "AYMDJPGTQFHDSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-3-9-5-7-11-8-6-10-4-2/h3H,1,4-8H2,2H3", "smiles": "CCOCCOCCOC=C"}, {"compound_id": 3253880, "pref_name": "PROPYL CYCLOHEXANECARBOXYLATE", "inchikey": "UBEVLTHYAFYOEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h9H,2-8H2,1H3", "smiles": "CCCOC(=O)C1CCCCC1"}, {"compound_id": 3201324, "pref_name": "ETHYLPHENYLMALONIC ACID", "inchikey": "KDEAZJJSARLKAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)", "smiles": "CCC(C(=O)O)(C(=O)O)c1ccccc1"}, {"compound_id": 3223829, "pref_name": "OCTYL 2-HEXYLDECANOATE", "inchikey": "BMEOCUNQVBHWRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C24H48O2/c1-4-7-10-13-15-18-21-23(20-17-12-9-6-3)24(25)26-22-19-16-14-11-8-5-2/h23H,4-22H2,1-3H3", "smiles": "O=C(OCCCCCCCC)C(CCCCCC)CCCCCCCC"}, {"compound_id": 3445111, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 2,5-DIMETHYL-3-FUROATE", "inchikey": "WPDLZDVVAQUBGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO5/c1-10-9-14(11(2)23-10)17(21)22-8-7-18-15(19)12-5-3-4-6-13(12)16(18)20/h3-6,9H,7-8H2,1-2H3", "smiles": "Cc1oc(C)c(c1)C(=O)OCCN2C(=O)c3ccccc3C2=O"}, {"compound_id": 3256514, "pref_name": "PROPETAMPHOS", "inchikey": "BZNDWPRGXNILMS-VQHVLOKHSA-N", "inchi": "InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+", "smiles": "CCNP(=S)(OC)OC(C)=C/C(=O)OC(C)C"}, {"compound_id": 3445396, "pref_name": "N,N'-BIS(4-CHLOROPHENYL)-4-(FURAN-2-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE", "inchikey": "IROCWRORRJKNLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21Cl2N3O3/c1-14-21(24(31)29-18-9-5-16(26)6-10-18)23(20-4-3-13-33-20)22(15(2)28-14)25(32)30-19-11-7-17(27)8-12-19/h3-13,23,28H,1-2H3,(H,29,31)(H,30,32)", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)Nc2ccc(Cl)cc2)c3occc3)C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3220988, "pref_name": "4-[4-[3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY]-1,2,5-THIADIAZOL-3-YL]MORPHOLIN-2-OL", "inchikey": "YAQBXZZIPUGCRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N4O4S/c1-13(2,3)14-6-9(18)8-21-12-11(15-22-16-12)17-4-5-20-10(19)7-17/h9-10,14,18-19H,4-8H2,1-3H3", "smiles": "CC(C)(C)NCC(COc1c(nsn1)N1CCOC(C1)O)O"}, {"compound_id": 3198644, "pref_name": "GLCNAC6P", "inchikey": "BRGMHAYQAZFZDJ-PVFLNQBWSA-N", "inchi": "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1", "smiles": "CC(=O)N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3198072, "pref_name": "HEPTYL HEPTANOATE", "inchikey": "QOIIBPAJVWFEPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3", "smiles": "CCCCCCCOC(=O)CCCCCC"}, {"compound_id": 3258745, "pref_name": "LICHENAN", "inchikey": "OCLOLUFOLJIQDC-ZLUOBGJFSA-N", "inchi": "InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4-,5-,6-/m0/s1", "smiles": "OC[C@@H]1OC=C(O)[C@H](O)[C@H]1O"}, {"compound_id": 3232618, "pref_name": "1-(2,5-DICHLOROPHENYL)-3-METHYL-4-[(O-NITROPHENYL)AZO]-2-PYRAZOLIN-5-ONE", "inchikey": "GUOHODXWACDJHL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11Cl2N5O3/c1-9-15(20-19-12-4-2-3-5-13(12)23(25)26)16(24)22(21-9)14-8-10(17)6-7-11(14)18/h2-8,15H,1H3", "smiles": "O=C1N(N=C(C)C1N=NC=2C=CC=CC2[N+](=O)[O-])C3=CC(Cl)=CC=C3Cl"}, {"compound_id": 3438739, "pref_name": "8-(3-(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)PROPYLAMINO)-1,3-DIMETHYL-7-PHENETHYL-1H-PURINE-2,6(3H,7H)-DIONE", "inchikey": "GBYVONMTMOYTBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H34ClN7O2/c1-32-25-24(26(37)33(2)28(32)38)36(15-12-21-8-4-3-5-9-21)27(31-25)30-13-7-14-34-16-18-35(19-17-34)23-11-6-10-22(29)20-23/h3-6,8-11,20H,7,12-19H2,1-2H3,(H,30,31)", "smiles": "CN1C(=O)N(C)c2nc(NCCCN3CCN(CC3)c4cccc(Cl)c4)n(CCc5ccccc5)c2C1=O"}, {"compound_id": 3208669, "pref_name": "1-ETHYNYLCYCLOHEXANOL", "inchikey": "QYLFHLNFIHBCPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2", "smiles": "OC1(CCCCC1)C#C"}, {"compound_id": 3253221, "pref_name": "VENLAFAXINE TP 30", "inchikey": "FNZJKUBNHBBOEU-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H20O4/c1-19-12-7-5-11(6-8-12)13(14(16)17)15(18)9-3-2-4-10-15/h5-8,13,18H,2-4,9-10H2,1H3,(H,16,17)/p-1", "smiles": "COc1ccc(cc1)C(C([O-])=O)C1(O)CCCCC1"}, {"compound_id": 3193575, "pref_name": "CHAETOGLOBOSIN C", "inchikey": "RIZAHVBYKWUPHQ-MASOQXDXSA-N", "inchi": "InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24,27,29,33H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7-,18-14-/t17-,19-,22-,24-,27-,29-,31+,32+/m0/s1", "smiles": "C[C@H]/1C/C=C[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C"}, {"compound_id": 3244929, "pref_name": "N-SUCCINIMIDYL-3-(4-HYDROXYPHENYL)PROPIONATE", "inchikey": "KYRUKRFVOACELK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO5/c15-10-4-1-9(2-5-10)3-8-13(18)19-14-11(16)6-7-12(14)17/h1-2,4-5,15H,3,6-8H2", "smiles": "Oc1ccc(CCC(=O)ON2C(=O)CCC2=O)cc1"}, {"compound_id": 3428992, "pref_name": "METHANESULFONIC ACID 6-(2-METHYL-PROPANE-1-SULFONYL)-PYRIDIN-2-YL ESTER ", "inchikey": "FVNMINQJTGPNFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO5S2/c1-8(2)7-18(14,15)10-6-4-5-9(11-10)16-17(3,12)13/h4-6,8H,7H2,1-3H3", "smiles": "CC(C)CS(=O)(=O)c1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3448538, "pref_name": "(4-METHYL-2,5-DIOXO-2,5-DIHYDROFURAN-3-YL)METHYL BENZOATE", "inchikey": "UGBQFJBACDBWPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O5/c1-8-10(13(16)18-11(8)14)7-17-12(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3", "smiles": "CC1=C(COC(=O)c2ccccc2)C(=O)OC1=O"}, {"compound_id": 3261796, "pref_name": "A,A,A,4-TETRAFLUOROTOLUENE", "inchikey": "UNNNAIWPDLRVRN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4F4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H", "smiles": "FC1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3232322, "pref_name": "3-CHLOROIMINODIBENZYL", "inchikey": "MHUXTOYYIDFXRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-4,7-9,16H,5-6H2", "smiles": "Clc1cc2c(CCc3c(N2)cccc3)cc1"}, {"compound_id": 3454221, "pref_name": "N,N'-(3,3'-(PENTANE-1,5-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "NLXIWRGESJTRSU-XWFWGDPBSA-N", "inchi": "InChI=1S/C23H28Cl2N10O4/c24-20-6-4-18(14-26-20)16-32-12-10-30(22(32)28-34(36)37)8-2-1-3-9-31-11-13-33(23(31)29-35(38)39)17-19-5-7-21(25)27-15-19/h4-7,14-15H,1-3,8-13,16-17H2/b28-22-,29-23+", "smiles": "[O-][N+](=O)\\N=C/1\\N(CCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3218078, "pref_name": "3-(2-HYDROXYPHENYL)-1,1-DIMETHYLUREA", "inchikey": "VYKYSTWKUAETPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c1-11(2)9(13)10-7-5-3-4-6-8(7)12/h3-6,12H,1-2H3,(H,10,13)", "smiles": "CN(C)C(=O)Nc1c(O)cccc1"}, {"compound_id": 3250461, "pref_name": "4-HYDROXYCYCLOHEXYLCARBOXYLIC ACID", "inchikey": "HCFRWBBJISAZNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)", "smiles": "OC1CCC(CC1)C(O)=O"}, {"compound_id": 3249905, "pref_name": "9,10-ANTHRACENEDIONE, 1,1'-[(6-PHENYL-1,3,5-TRIAZINE-2,4-DIYL)DIIMINO]BIS[3-ACETYL-4-AMINO-", "inchikey": "QHUKBYLVVVMGRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H27N7O6/c1-18(49)25-16-27(29-31(33(25)42)37(53)23-14-8-6-12-21(23)35(29)51)44-40-46-39(20-10-4-3-5-11-20)47-41(48-40)45-28-17-26(19(2)50)34(43)32-30(28)36(52)22-13-7-9-15-24(22)38(32)54/h3-17H,42-43H2,1-2H3,(H2,44,45,46,47,48)", "smiles": "CC(=O)c1cc(Nc2nc(nc(Nc3c4C(=O)c5c(cccc5)C(=O)c4c(N)c(c3)C(=O)C)n2)c2ccccc2)c2C(=O)c3c(cccc3)C(=O)c2c1N"}, {"compound_id": 3457102, "pref_name": "5-(DIMETHYLAMINO)-1,3-DITHIANE-2,2-DICARBOXAMIDE", "inchikey": "XQOSRZXGMUZXAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N3O2S2/c1-11(2)5-3-14-8(6(9)12,7(10)13)15-4-5/h5H,3-4H2,1-2H3,(H2,9,12)(H2,10,13)", "smiles": "CN(C)C1CSC(SC1)(C(=O)N)C(=O)N"}, {"compound_id": 3447137, "pref_name": "4-CHLORO-N-ISOBUTYL-N-(4-(METHYLTHIO)BENZYL)PENT-2-ENAMIDE ", "inchikey": "YHINBMHUQJTCDN-BJMVGYQFSA-N", "inchi": "InChI=1S/C17H24ClNOS/c1-13(2)11-19(17(20)10-5-14(3)18)12-15-6-8-16(21-4)9-7-15/h5-10,13-14H,11-12H2,1-4H3/b10-5+", "smiles": "CSc1ccc(CN(CC(C)C)C(=O)\\C=C\\C(C)Cl)cc1"}, {"compound_id": 3193931, "pref_name": "KETENE", "inchikey": "CCGKOQOJPYTBIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2O/c1-2-3/h1H2", "smiles": "C=C=O"}, {"compound_id": 3451042, "pref_name": "2-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "YCRGARSSCGVMSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN4OS/c17-11-7-5-10(6-8-11)15-20-21-16(22-15)23-9-14-18-12-3-1-2-4-13(12)19-14/h1-8H,9H2,(H,18,19)", "smiles": "Clc1ccc(cc1)c2oc(SCc3nc4ccccc4[nH]3)nn2"}, {"compound_id": 3257779, "pref_name": "1,2,3,4,5,6,7,8-OCTAHYDRO-2,8,8-TRIMETHYLNAPHTHALENE-2-CARBALDEHYDE", "inchikey": "PCSOKTFMEGMRBK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-13(2)7-4-5-11-6-8-14(3,10-15)9-12(11)13/h10H,4-9H2,1-3H3", "smiles": "O=CC1(C)CC2=C(CCCC2(C)C)CC1"}, {"compound_id": 3246725, "pref_name": "BENZENESULFONAMIDE, 4-CHLORO-N-[(CYCLOHEXYLAMINO", "inchikey": "TYZHJGCYLYXPSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClN2O3S/c14-10-6-8-12(9-7-10)20(18,19)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)", "smiles": "Clc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1"}, {"compound_id": 3451123, "pref_name": "(E)-7,8-DIMETHOXY-2-(3,4,5-TRIMETHOXYSTYRYL)-4HCHROMEN-4-ONE", "inchikey": "DNOZBEAUUFFBPX-VOTSOKGWSA-N", "inchi": "InChI=1S/C22H22O7/c1-24-17-9-8-15-16(23)12-14(29-20(15)22(17)28-5)7-6-13-10-18(25-2)21(27-4)19(11-13)26-3/h6-12H,1-5H3/b7-6+", "smiles": "COc1ccc2C(=O)C=C(Oc2c1OC)\\C=C\\c3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3449860, "pref_name": "(R)-ETHYL 2-(3-(1-PHENYLETHYL)UREIDO)BENZOATE ", "inchikey": "VHZKKDNPXXLQQW-CYBMUJFWSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-3-23-17(21)15-11-7-8-12-16(15)20-18(22)19-13(2)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H2,19,20,22)/t13-/m1/s1", "smiles": "CCOC(=O)c1ccccc1NC(=O)N[C@H](C)c2ccccc2"}, {"compound_id": 3206586, "pref_name": "2,4,6-TRIS(1-METHYLOCTYL)PHENOL", "inchikey": "UQGUWEYJHWNXTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C33H60O/c1-7-10-13-16-19-22-27(4)30-25-31(28(5)23-20-17-14-11-8-2)33(34)32(26-30)29(6)24-21-18-15-12-9-3/h25-29,34H,7-24H2,1-6H3", "smiles": "OC=1C(=CC(=CC1C(C)CCCCCCC)C(C)CCCCCCC)C(C)CCCCCCC"}, {"compound_id": 3198868, "pref_name": "N-(1-OXODODECYL)-L-SERINE", "inchikey": "XGFQVJQXCLZRFH-ZDUSSCGKSA-N", "inchi": "InChI=1/C15H29NO4/c1-2-3-4-5-6-7-8-9-10-11-14(18)16-13(12-17)15(19)20/h13,17H,2-12H2,1H3,(H,16,18)(H,19,20)", "smiles": "O=C(NC(C(=O)O)CO)CCCCCCCCCCC"}, {"compound_id": 3249434, "pref_name": "ALAMETHICIN", "inchikey": "LGHSQOCGTJHDIL-UTXLBGCNSA-N", "inchi": "InChI=1S/C92H150N22O25/c1-47(2)43-58(72(127)108-92(24,25)84(139)113-41-29-33-59(113)73(128)103-65(48(3)4)75(130)111-90(20,21)82(137)112-89(18,19)80(135)102-56(37-40-64(120)121)70(125)101-55(35-38-61(93)117)69(124)98-54(46-115)44-53-31-27-26-28-32-53)99-63(119)45-95-77(132)85(10,11)110-76(131)66(49(5)6)104-81(136)88(16,17)107-71(126)57(36-39-62(94)118)100-67(122)50(7)96-78(133)86(12,13)106-68(123)51(8)97-79(134)87(14,15)109-74(129)60-34-30-42-114(60)83(138)91(22,23)105-52(9)116/h26-28,31-32,47-51,54-60,65-66,115H,29-30,33-46H2,1-25H3,(H2,93,117)(H2,94,118)(H,95,132)(H,96,133)(H,97,134)(H,98,124)(H,99,119)(H,100,122)(H,101,125)(H,102,135)(H,103,128)(H,104,136)(H,105,116)(H,106,123)(H,107,126)(H,108,127)(H,109,129)(H,110,131)(H,111,130)(H,112,137)(H,120,121)/t50-,51-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1", "smiles": "C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc2ccccc2)CO)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)NC(=O)C"}, {"compound_id": 3201081, "pref_name": "1-L-ALANYL-D-PROLINE", "inchikey": "WPWUFUBLGADILS-NTSWFWBYSA-N", "inchi": "InChI=1/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)", "smiles": "C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)O"}, {"compound_id": 2127383, "pref_name": "MITIGLINIDE", "inchikey": "WPGGHFDDFPHPOB-BBWFWOEESA-N", "inchi": "InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1", "smiles": "O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1"}, {"compound_id": 3445966, "pref_name": "N'-(2-HYDROXYBENZOYL)-6-METHYL-2-THIOXO-4-(3,4,5-TRIMETHOXYPHENYL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOHYDRAZIDE", "inchikey": "PJJKDKWJBMWOCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N4O6S/c1-11-17(21(29)26-25-20(28)13-7-5-6-8-14(13)27)18(24-22(33)23-11)12-9-15(30-2)19(32-4)16(10-12)31-3/h5-10,18,27H,1-4H3,(H,25,28)(H,26,29)(H2,23,24,33)", "smiles": "COc1cc(cc(OC)c1OC)C2NC(=S)NC(=C2C(=O)NNC(=O)c3ccccc3O)C"}, {"compound_id": 3219544, "pref_name": "ZINC4556587", "inchikey": "HSIBGVUMFOSJPD-NPPSGXECSA-N", "inchi": "InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m0/s1", "smiles": "CC[C@@H]1C[C@H]2C[C@@H]3c4c(CCN(C2)[C@H]13)c1cc(ccc1[nH]4)OC"}, {"compound_id": 3457858, "pref_name": "(S,E)-2-AMINO-N-(5-(3-(FURAN-2-YL)ACRYLAMIDO)-2-HYDROXYPHENYL)-4-(METHYLTHIO)BUTANAMIDE HYDROCHLORIDE", "inchikey": "HNYSXMIOXLONJQ-UVRDNUSGSA-N", "inchi": "InChI=1S/C18H21N3O4S.ClH/c1-26-10-8-14(19)18(24)21-15-11-12(4-6-16(15)22)20-17(23)7-5-13-3-2-9-25-13;/h2-7,9,11,14,22H,8,10,19H2,1H3,(H,20,23)(H,21,24);1H/b7-5+;/t14-;/m0./s1", "smiles": "Cl.CSCC[C@H](N)C(=O)Nc1cc(NC(=O)\\C=C\\c2occc2)ccc1O"}, {"compound_id": 3261177, "pref_name": "1,3,5-TRIOXANE, 2,4,6-TRIPROPYL-", "inchikey": "OXSRKPVVVMMMER-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O3/c1-4-7-10-13-11(8-5-2)15-12(14-10)9-6-3/h10-12H,4-9H2,1-3H3/t10-,11-,12-", "smiles": "CCCC1OC(CCC)OC(CCC)O1"}, {"compound_id": 3448999, "pref_name": "1-BENZYL-3-(CYCLOHEXYL(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "IBVAZGZRQRVQRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO2/c21-18(16-10-5-2-6-11-16)17-12-7-13-20(19(17)22)14-15-8-3-1-4-9-15/h1,3-4,8-9,16-18,21H,2,5-7,10-14H2", "smiles": "OC(C1CCCCC1)C2CCCN(Cc3ccccc3)C2=O"}, {"compound_id": 3235547, "pref_name": "4,4'-PROPANE-2,2-DIYLDICYCLOHEXANOL", "inchikey": "CDBAMNGURPMUTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h11-14,16-17H,3-10H2,1-2H3", "smiles": "CC(C)(C1CCC(O)CC1)C1CCC(O)CC1"}, {"compound_id": 3207516, "pref_name": "IMPERIALIN", "inchikey": "IQDIERHFZVCNRZ-LRCDAWNTSA-N", "inchi": "InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1", "smiles": "C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O"}, {"compound_id": 3239865, "pref_name": "5-[2-[2-(2-ETHOXYPHENOXY)ETHYLAMINO]PROPYL]-2-HYDROXYBENZENESULFONAMIDE", "inchikey": "UIDNSBDGPKUJHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2O5S/c1-3-25-17-6-4-5-7-18(17)26-11-10-21-14(2)12-15-8-9-16(22)19(13-15)27(20,23)24/h4-9,13-14,21-22H,3,10-12H2,1-2H3,(H2,20,23,24)", "smiles": "CCOc1ccccc1OCCNC(C)Cc1ccc(c(c1)S(=O)(=O)N)O"}, {"compound_id": 3230034, "pref_name": "POLY(OXY-1,2-ETHANEDIYL), ALPHA-SULFO-OMEGA-(OCTYLOXY)-, AMMONIUM SALT (1:1)", "inchikey": "OZAZURDYKFPZQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O5S.H3N/c1-2-3-4-5-6-7-8-14-9-10-15-16(11,12)13;/h2-10H2,1H3,(H,11,12,13);1H3", "smiles": "[NH4+].CCCCCCCCOCCO[S]([O-])(=O)=O"}, {"compound_id": 3199956, "pref_name": "1,1'-(BROMOMETHYLENE)BIS[2,3,4,5,6-PENTAFLUOROBENZENE]", "inchikey": "YNRCTGFUNFLXMR-UHFFFAOYSA-N", "inchi": "InChI=1/C13HBrF10/c14-3(1-4(15)8(19)12(23)9(20)5(1)16)2-6(17)10(21)13(24)11(22)7(2)18/h3H", "smiles": "FC=1C(F)=C(F)C(=C(F)C1F)C(Br)C=2C(F)=C(F)C(F)=C(F)C2F"}, {"compound_id": 3214987, "pref_name": "ETHANOL, 2-(HEXYLOXY)-, DIHYDROGEN PHOSPHATE", "inchikey": "LTHORJNUXJXZCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O5P/c1-2-3-4-5-6-12-7-8-13-14(9,10)11/h2-8H2,1H3,(H2,9,10,11)", "smiles": "CCCCCCOCCOP(=O)(O)O"}, {"compound_id": 3200850, "pref_name": "LEVOPROTILINE", "inchikey": "FDXQKWSTUZCCTM-ZUIJCZDSSA-N", "inchi": "InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3/t14-,15?,20?/m1/s1", "smiles": "CNC[C@H](O)CC12CCC(c3ccccc13)c4ccccc24"}, {"compound_id": 3210055, "pref_name": "6\u00df,9-DIFLUORO-11\u00df,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "ABUISBDTYAZRHY-RNZUFMPVSA-N", "inchi": "InChI=1/C21H26F2O5/c1-18-5-3-11(25)7-14(18)15(22)8-13-12-4-6-20(28,17(27)10-24)19(12,2)9-16(26)21(13,18)23/h3,5,7,12-13,15-16,24,26,28H,4,6,8-10H2,1-2H3", "smiles": "C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO"}, {"compound_id": 3430545, "pref_name": "(E)-2-HEPTENAL ", "inchikey": "NDFKTBCGKNOHPJ-AATRIKPKSA-N", "inchi": "InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+", "smiles": "CCCC\\C=C\\C=O"}, {"compound_id": 3224886, "pref_name": "N-[4-[[8-(ACETYLAMINO)-2-HYDROXY-1-NAPHTHYL]AZO]-5-HYDROXY-2-NITROPHENYL]ACETAMIDE", "inchikey": "NGDOBUQWZXWXOP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H17N5O6/c1-10(26)21-13-5-3-4-12-6-7-17(28)20(19(12)13)24-23-15-8-16(25(30)31)14(9-18(15)29)22-11(2)27/h3-9,28-29H,1-2H3,(H,21,26)(H,22,27)", "smiles": "O=C(NC=1C=CC=C2C=CC(O)=C(N=NC=3C=C(C(=CC3O)NC(=O)C)[N+](=O)[O-])C21)C"}, {"compound_id": 3447976, "pref_name": "N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)METHANAMINE", "inchikey": "JGCNBXGHODZNFT-LFIBNONCSA-N", "inchi": "InChI=1S/C12H11F3N2S/c1-8-7-17(11(16-2)18-8)10-5-3-4-9(6-10)12(13,14)15/h3-7H,1-2H3/b16-11+", "smiles": "C\\N=C/1\\SC(=CN1c2cccc(c2)C(F)(F)F)C"}, {"compound_id": 3232141, "pref_name": "[R(R*,R*)]-2-AMINO-1-PHENYLPROPANE-1,3-DIOL", "inchikey": "JUCGVCVPNPBJIG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2", "smiles": "NC(CO)C(O)c1ccccc1"}, {"compound_id": 3225121, "pref_name": "2-OXOPYRAN-5-CARBOXYLIC ACID", "inchikey": "ORGPJDKNYMVLFL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)", "smiles": "O=C1OC=C(C=C1)C(=O)O"}, {"compound_id": 3202444, "pref_name": "CARBON BLACK", "inchikey": "VNWKTOKETHGBQD-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4/h1H4", "smiles": "C"}, {"compound_id": 2125651, "pref_name": "ABACAVIR", "inchikey": "MCGSCOLBFJQGHM-SCZZXKLOSA-N", "inchi": "InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1", "smiles": "Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1"}, {"compound_id": 3241433, "pref_name": "2-[[4-(PHENYLAMINO)-1-NAPHTHYL]AZO]BENZOIC ACID", "inchikey": "RACYGOQFTYQMKP-UHFFFAOYSA-N", "inchi": "InChI=1/C23H17N3O2/c27-23(28)19-12-6-7-13-21(19)25-26-22-15-14-20(17-10-4-5-11-18(17)22)24-16-8-2-1-3-9-16/h1-15,24H,(H,27,28)", "smiles": "O=C(O)C=1C=CC=CC1N=NC2=CC=C(NC=3C=CC=CC3)C=4C=CC=CC24"}, {"compound_id": 3198366, "pref_name": "BENZENESULFONYL CHLORIDE, 3-(ACETYLAMINO)-4-METHOXY-", "inchikey": "KRKMAUKQDRAOFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO4S/c1-6(12)11-8-5-7(16(10,13)14)3-4-9(8)15-2/h3-5H,1-2H3,(H,11,12)", "smiles": "COc1c(NC(=O)C)cc(cc1)S(=O)(=O)Cl"}, {"compound_id": 3252490, "pref_name": "EINECS 250-670-5", "inchikey": "OEKBFEWOXPXFSB-VVSTWUKXSA-N", "inchi": "InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-19(47-9-6-36)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(17(37)10-15)46-8-5-35/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24-,26-,27+,28+,29+,32-,33+/m0/s1", "smiles": "CC1OC(OCC2OC(Oc3c(oc4cc(OCCO)cc(OCCO)c4c3=O)c3cc(O)c(OCCO)cc3)C(O)C(O)C2O)C(O)C(O)C1O"}, {"compound_id": 3229918, "pref_name": "N,N-DIPHENYLFORMAMIDE", "inchikey": "DCNUQRBLZWSGAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H", "smiles": "O=CN(c1ccccc1)c1ccccc1"}, {"compound_id": 3433039, "pref_name": "(E)-3,7-DIMETHYLOCTA-2,6-DIENYL 1-TERT-BUTYL-3-PROPYL-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": 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"pref_name": "3,4,4'-TRIHYDROXY-TRANS-STILBENE ", "inchikey": "RZPNUGYTWCJSIR-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O3/c15-12-6-3-10(4-7-12)1-2-11-5-8-13(16)14(17)9-11/h1-9,15-17H/b2-1+", "smiles": "Oc1ccc(\\C=C\\c2ccc(O)c(O)c2)cc1"}, {"compound_id": 3239998, "pref_name": "2-METHYLBUTYL FORMATE", "inchikey": "DWORILFBIRYUDC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-3-6(2)4-8-5-7/h5-6H,3-4H2,1-2H3", "smiles": "O=COCC(C)CC"}, {"compound_id": 3230964, "pref_name": "THIOCYANIC ACID, 2-[[4-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-METHYLPHENYL]AZO]-6-BENZOTHIAZOLYL ESTER", "inchikey": "PUGQCSKAHXIMHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N5O4S2/c1-15-12-18(28(8-10-31-16(2)29)9-11-32-17(3)30)4-6-20(15)26-27-23-25-21-7-5-19(33-14-24)13-22(21)34-23/h4-7,12-13H,8-11H2,1-3H3/b27-26+", "smiles": "CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1nc2ccc(SC#N)cc2s1"}, {"compound_id": 3432756, "pref_name": "(S)-6-O-DESMETHYLANTOFINE ", "inchikey": "BFZAOGGSKQRCNS-ZDUSSCGKSA-N", "inchi": "InChI=1S/C22H23NO3/c1-25-21-10-18-16-8-13-4-3-7-23(13)12-20(16)15-6-5-14(24)9-17(15)19(18)11-22(21)26-2/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3/t13-/m0/s1", "smiles": "COc1cc2c3C[C@@H]4CCCN4Cc3c5ccc(O)cc5c2cc1OC"}, {"compound_id": 3258333, "pref_name": "CYCLOPROPANECARBOXYLIC ACID (2-ISOPROPYL-5-METHYL-CYCLOHEXYL)-AMIDE", "inchikey": "MQNYSPJVIUCDEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25NO/c1-9(2)12-7-4-10(3)8-13(12)15-14(16)11-5-6-11/h9-13H,4-8H2,1-3H3,(H,15,16)", "smiles": "CC1CCC(C(C1)NC(=O)C2CC2)C(C)C"}, {"compound_id": 3458612, "pref_name": "2-({[(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL](PROPAN-2-YL)AMINO}METHYL)IMIDAZO[1,2-A]PYRIDIN-1-IUM", "inchikey": "BEXCJMNQDUGQHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N5O/c1-14(2)25(12-15-11-24-10-6-5-9-19(24)21-15)13-18-22-17-8-4-3-7-16(17)20(26)23-18/h3-11,14H,12-13H2,1-2H3,(H,22,23,26)", "smiles": "CC(C)N(CC1=Nc2ccccc2C(=O)N1)Cc3cn4ccccc4n3"}, {"compound_id": 3218180, "pref_name": 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"1,3-DIMETHYLURIC ACID", "inchikey": "OTSBKHHWSQYEHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)", "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2"}, {"compound_id": 3252298, "pref_name": "TETRAETHYLAMMONIUM PERFLUOROOCTANESULFONATE", "inchikey": "JHDXAQHGAJXNBY-UHFFFAOYSA-M", "inchi": "InChI=1S/C8HF17O3S.C8H20N/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-5-9(6-2,7-3)8-4/h(H,26,27,28);5-8H2,1-4H3/q;+1/p-1", "smiles": "CC[N](CC)(CC)(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3446914, "pref_name": "RS-TRANS-4-CHLORO-N-(2-CYANOBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "QXOSFMZNYHYYJZ-CMDGGOBGSA-N", "inchi": "InChI=1S/C17H21ClN2O/c1-13(2)11-20(17(21)9-8-14(3)18)12-16-7-5-4-6-15(16)10-19/h4-9,13-14H,11-12H2,1-3H3/b9-8+", "smiles": "CC(C)CN(Cc1ccccc1C#N)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3440555, "pref_name": "(-)-BOTRYODIPLODIN", "inchikey": "CLYSZQBIUYRLNX-WETFRILZSA-N", "inchi": "InChI=1S/C7H12O3/c1-4-6(5(2)8)3-10-7(4)9/h4,6-7,9H,3H2,1-2H3/t4-,6-,7?/m1/s1", "smiles": "C[C@H]1C(O)OC[C@H]1C(=O)C"}, {"compound_id": 3456929, "pref_name": "5-(METHOXY(2-(((1-(4-METHOXYPHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)METHYL)-3-METHYLISOXAZOLE", "inchikey": "PYFHZWNLQZXCTL-XYVQYNESSA-N", "inchi": "InChI=1S/C22H23N3O3/c1-15-13-21(28-25-15)22(27-4)20-8-6-5-7-18(20)14-23-24-16(2)17-9-11-19(26-3)12-10-17/h5-14,22H,1-4H3/b23-14+,24-16+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3ccc(OC)cc3"}, {"compound_id": 3261965, "pref_name": "5,5-DIMETHYL-2-(1-PHENYLETHYL)-1,3-DIOXANE", "inchikey": "CYSFBBKZAKVSNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O2/c1-11(12-7-5-4-6-8-12)13-15-9-14(2,3)10-16-13/h4-8,11,13H,9-10H2,1-3H3", "smiles": "O1CC(C)(C)COC1C(C=2C=CC=CC2)C"}, {"compound_id": 3241135, "pref_name": "[1R-(1A,4\u00df,5\u00df,8S*)]-1-ISOPROPYL-4,8-DIMETHYLSPIRO[4.5]DECANE-2,7-DIONE", "inchikey": "AGUISGUERLMHFF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3", "smiles": "O=C1CC2(CCC1C)C(C(=O)CC2C)C(C)C"}, {"compound_id": 3234781, "pref_name": "INDENESTROL B", "inchikey": "HJVFIQKBLPQQDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-10,15,19-20H,3H2,1-2H3", "smiles": "CCC1c2ccc(O)cc2C(=C1c3ccc(O)cc3)C"}, {"compound_id": 3230099, "pref_name": "METHYL CARBAZATE", "inchikey": "WFJRIDQGVSJLLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2O2/c1-6-2(5)4-3/h3H2,1H3,(H,4,5)", "smiles": "COC(=O)NN"}, {"compound_id": 3203653, "pref_name": "1,3-DIDECYL-2-METHYLIMIDAZOLIUM CHLORIDE", "inchikey": "CCEYVAPCYYFRMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H47N2/c1-4-6-8-10-12-14-16-18-20-25-22-23-26(24(25)3)21-19-17-15-13-11-9-7-5-2/h22-23H,4-21H2,1-3H3/q+1", "smiles": "CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C"}, {"compound_id": 3244579, "pref_name": "2-NAPHTHACENECARBOXAMIDE, 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{"compound_id": 2322035, "pref_name": "CRESOL", "inchikey": "QTWJRLJHJPIABL-UHFFFAOYSA-N", "inchi": "InChI=1S/3C7H8O/c1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h3*2-5,8H,1H3", "smiles": "Cc1ccc(O)cc1.Cc1cccc(O)c1.Cc1ccccc1O"}, {"compound_id": 3258816, "pref_name": "N-ACETYL-L-TYROSINAMIDE", "inchikey": "UECDWMGGNAYEKF-JTQLQIEISA-N", "inchi": "InChI=1/C11H14N2O3/c1-7(14)13-11(16)10(12)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6,12H2,1H3,(H,13,14,16)", "smiles": "O=C(NC(=O)C(N)CC1=CC=C(O)C=C1)C"}, {"compound_id": 3205051, "pref_name": "2-(P-ACETOXY-M-ISOBUTYLPHENOXY)MYRISTIC ACID", "inchikey": "LMGNFMQANDKMEB-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O5/c1-5-6-7-8-9-10-11-12-13-14-15-25(26(28)29)31-23-16-17-24(30-21(4)27)22(19-23)18-20(2)3/h16-17,19-20,25H,5-15,18H2,1-4H3,(H,28,29)", "smiles": "O=C(OC1=CC=C(OC(C(=O)O)CCCCCCCCCCCC)C=C1CC(C)C)C"}, {"compound_id": 3224073, "pref_name": "(2S,3S,4S,5R)-6-[5-[(E)-2-CARBOXYETHENYL]-2-METHOXYPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", 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"smiles": "Cc1ccc2nc(Oc3ccccc3)c(cc2c1)C4C(=C(N)OC5=C4C(=O)CCC5)C#N"}, {"compound_id": 3432791, "pref_name": "SID515166 ", "inchikey": "WMVHMLVSAGPALS-MHHARFCSSA-N", "inchi": "InChI=1S/C45H49NO15/c1-23-29(59-41(54)34(50)33(26-13-9-7-10-14-26)46-39(52)27-15-11-8-12-16-27)20-45(55)38(60-40(53)28-17-18-56-21-28)36-43(6,30(49)19-31-44(36,22-57-31)61-25(3)48)37(51)35(58-24(2)47)32(23)42(45,4)5/h7-18,21,29-31,33-36,38,49-50,55H,19-20,22H2,1-6H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cocc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 2124400, "pref_name": "IXAZOMIB CITRATE", "inchikey": "MBOMYENWWXQSNW-AWEZNQCLSA-N", "inchi": "InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1", 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"O=C(OCC)C(C(=O)OCC)(CC1=CC=CC=2C=CC=CC21)CC3OCCC3"}, {"compound_id": 3203486, "pref_name": "AMELOMETASONE", "inchikey": "ZMYGOSBRLPSJNB-SOMXGXJRSA-N", "inchi": "InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1", "smiles": "CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)COC"}, {"compound_id": 3245710, "pref_name": "N-(O-TOLYL)ETHYLENEDIAMINE", "inchikey": "MZBASJHBBLIDBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2/c1-8-4-2-3-5-9(8)11-7-6-10/h2-5,11H,6-7,10H2,1H3", "smiles": "Cc1ccccc1NCCN"}, {"compound_id": 3201201, "pref_name": "3-(2-BROMO-4,5-DIMETHOXYPHENYL)PROPANENITRILE", "inchikey": "PKRKQYZQPMFUJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12BrNO2/c1-14-10-6-8(4-3-5-13)9(12)7-11(10)15-2/h6-7H,3-4H2,1-2H3", "smiles": "COc1cc(Br)c(CCC#N)cc1OC"}, {"compound_id": 3225427, "pref_name": "GLUCOERYSIMOSIDE", "inchikey": "ZGRREZOFNHXSDO-VMTYCDRCSA-N", "inchi": "InChI=1S/C41H62O19/c1-18-34(59-37-33(51)31(49)35(26(15-43)58-37)60-36-32(50)30(48)29(47)25(14-42)57-36)24(45)12-28(55-18)56-20-3-8-39(17-44)22-4-7-38(2)21(19-11-27(46)54-16-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,17-18,20-26,28-37,42-43,45,47-53H,3-10,12-16H2,1-2H3/t18-,20+,21-,22+,23-,24+,25-,26-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+/m1/s1", "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O"}, {"compound_id": 2125613, "pref_name": "WARFARIN SODIUM", "inchikey": "KYITYFHKDODNCQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1", "smiles": "CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[Na+]"}, {"compound_id": 3452919, "pref_name": "5-(4-METHOXYPHENYL)-N-PHENYL-2-(4-DIMETHYLAMINOBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "ICNYBXXFBJLSLV-BWAHOGKJSA-N", "inchi": "InChI=1S/C30H28N4O3S/c1-19-26(28(35)32-22-8-6-5-7-9-22)27(21-12-16-24(37-4)17-13-21)34-29(36)25(38-30(34)31-19)18-20-10-14-23(15-11-20)33(2)3/h5-18,27H,1-4H3,(H,32,35)/b25-18-", "smiles": "COc1ccc(cc1)C2N3C(=NC(=C2C(=O)Nc4ccccc4)C)S\\C(=C/c5ccc(cc5)N(C)C)\\C3=O"}, {"compound_id": 3260797, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 3-HYDROXY-4-(2-PHENYLDIAZENYL)-, BARIUM SALT (2:1)", "inchikey": "QVLLJCCHGLOQCJ-VHEBQXMUSA-N", "inchi": "InChI=1S/C17H12N2O3/c20-16-14(17(21)22)10-11-6-4-5-9-13(11)15(16)19-18-12-7-2-1-3-8-12/h1-10,15H,(H,21,22)/b19-18+", "smiles": "OC(=O)C1=Cc2ccccc2C(=N/Nc3ccccc3)C1=O;[Ca++].[O-]C(=O)C1=Cc2ccccc2C(=N/Nc3ccccc3)C1=O.[O-]C(=O)C4=Cc5ccccc5C(=N/Nc6ccccc6)C4=O"}, {"compound_id": 3243507, "pref_name": "4,6-DIMETHOXY-2-HYDROXYBENZALDEHYDE", "inchikey": "FQRQWPNYJOFDLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-6-3-8(11)7(5-10)9(4-6)13-2/h3-5,11H,1-2H3", "smiles": "COc1cc(O)c(C=O)c(OC)c1"}, {"compound_id": 3232037, "pref_name": "ENDOMIDE", "inchikey": "BXAMVNHBXFXFSK-XGUBFFRZSA-N", "inchi": "InChI=1/C17H28N2O2/c1-5-18(6-2)16(20)14-12-9-10-13(11-12)15(14)17(21)19(7-3)8-4/h9-10,12-15H,5-8,11H2,1-4H3", "smiles": "O=C(N(CC)CC)C1C2C=CC(C2)C1C(=O)N(CC)CC"}, {"compound_id": 3210935, "pref_name": "2,6-DIMETHYLANISOLE", "inchikey": "GFNZJAUVJCGWLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-3H3", "smiles": "COc1c(C)cccc1C"}, {"compound_id": 3243563, "pref_name": "2,5-FURANDICARBOXYLIC ACID", "inchikey": "CHTHALBTIRVDBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)", "smiles": "OC(=O)c1ccc(o1)C(O)=O"}, {"compound_id": 2124127, "pref_name": "GRANISETRON", "inchikey": "MFWNKCLOYSRHCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)", "smiles": "CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2"}, {"compound_id": 3458317, "pref_name": "1-(2-HYDROXYETHOXY)-5-METHYL-6-(O-TOLYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "VMKRGTBATWACKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4S/c1-9-5-3-4-6-11(9)21-13-10(2)12(18)15-14(19)16(13)20-8-7-17/h3-6,17H,7-8H2,1-2H3,(H,15,18,19)", "smiles": "CC1=C(Sc2ccccc2C)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3218615, "pref_name": "2,3-EPOXY-1H-CYCLOPENTA[A]PHENANTHRENE,ANDROSTAN-17-OL", "inchikey": "OPYVYACKKDTREB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H37NO2/c1-22-8-7-16-15(6-5-14-11-19-20(26-19)13-23(14,16)2)17(22)12-18(21(22)25)24-9-3-4-10-24/h14-21,25H,3-13H2,1-2H3", "smiles": "CC12CCC3C(CCC4CC5OC5CC34C)C1CC(C2O)N1CCCC1"}, {"compound_id": 2126382, "pref_name": "DALCETRAPIB", "inchikey": "YZQLWPMZQVHJED-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)", "smiles": "CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1"}, {"compound_id": 3434696, "pref_name": "2-ETHOXYETHYL 3-((2-(3-CHLOROPHENYL)OXAZOL-4-YL)METHYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "DIUOJEBUOXQWOW-HNENSFHCSA-N", "inchi": "InChI=1S/C21H24ClN3O4/c1-4-27-8-9-28-21(26)18(11-23)19(14(2)3)24-12-17-13-29-20(25-17)15-6-5-7-16(22)10-15/h5-7,10,13-14,24H,4,8-9,12H2,1-3H3/b19-18-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1coc(n1)c2cccc(Cl)c2)\\C(C)C)\\C#N"}, {"compound_id": 3431675, "pref_name": "(3-(3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZIN-6-YL)PHENYL)METHANOL", "inchikey": "MXHKCCIXFDXCAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N5O/c22-10-11-2-1-3-12(4-11)14-9-21-15(13-5-19-20-6-13)7-18-16(21)8-17-14/h1-9,22H,10H2,(H,19,20)", "smiles": "OCc1cccc(c1)c2cn3c(cnc3cn2)c4cn[nH]c4"}, {"compound_id": 3427762, "pref_name": "5-[2-(4-BROMO-PHENYL)-VINYL]-1,2,3-TRIMETHOXY-BENZENE ", "inchikey": "UBBBWYGKBDCYDY-PLNGDYQASA-N", "inchi": "InChI=1S/C17H17BrO3/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11H,1-3H3/b5-4-", "smiles": "COc1cc(\\C=C/c2ccc(Br)cc2)cc(OC)c1OC"}, {"compound_id": 3452075, "pref_name": "5-(2-PHENYL-1H-INDOL-3-YL)-7-(4-METHYLPHENYL)PYRIDO[2,3-D]PYRIMIDIN-4(3H)-ONE", "inchikey": "BYUJPDFUNRAPJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20N4O/c1-17-11-13-18(14-12-17)23-15-21(25-27(32-23)29-16-30-28(25)33)24-20-9-5-6-10-22(20)31-26(24)19-7-3-2-4-8-19/h2-16,31H,1H3,(H,29,30,32,33)", "smiles": "Cc1ccc(cc1)c2cc(c3C(=O)NC=Nc3n2)c4c([nH]c5ccccc45)c6ccccc6"}, {"compound_id": 3221435, "pref_name": "TERT-BUTYL (1S)-N-[1-((2S)-2-OXIRANYL)-2-PHENYLETHYL]CARBAMATE", "inchikey": "NVPOUMXZERMIJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)", "smiles": "CC(C)(C)OC(=O)NC(Cc1ccccc1)C1CO1"}, {"compound_id": 3459939, "pref_name": "4-AMINO-N-((3-(2-NITROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "KHHSQQCOJFWGQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N5O5S/c22-14-9-11-15(12-10-14)32(30,31)23-13-20-24-17-6-2-1-5-16(17)21(27)25(20)18-7-3-4-8-19(18)26(28)29/h1-12,23H,13,22H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccccc4[N+](=O)[O-]"}, {"compound_id": 3250191, "pref_name": "DIETHYL(3-(((HEPTADECAFLUOROOCTYL)SULPHONYL)AMINO)PROPYL)METHYLAMMONIUM IODIDE", "inchikey": "ZIZNQVVBCZRJKW-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H20F17N2O2S/c1-4-35(3,5-2)8-6-7-34-38(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h34H,4-8H2,1-3H3/q+1", "smiles": "[I-].CC[N+](C)(CC)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3452116, "pref_name": "ETHYL 1-{[1-BENZYL-5-(4-METHYLPHENYL)-1H-PYRAZOL-3-YL]-CARBONYL}PIPERIDINE-4-CARBOXYLATE", "inchikey": "YNWVQVNQNBOZAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29N3O3/c1-3-32-26(31)22-13-15-28(16-14-22)25(30)23-17-24(21-11-9-19(2)10-12-21)29(27-23)18-20-7-5-4-6-8-20/h4-12,17,22H,3,13-16,18H2,1-2H3", "smiles": "CCOC(=O)C1CCN(CC1)C(=O)c2cc(c3ccc(C)cc3)n(Cc4ccccc4)n2"}, {"compound_id": 3216017, "pref_name": "2-PROPENE-1,1-DIOL DIACETATE", "inchikey": "TXECTBGVEUDNSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O4/c1-4-7(10-5(2)8)11-6(3)9/h4,7H,1H2,2-3H3", "smiles": "CC(=O)OC(OC(=O)C)C=C"}, {"compound_id": 3250016, "pref_name": "3-METHYLHIPPURIC ACID", "inchikey": "YKAKNMHEIJUKEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)", "smiles": "O=C(c1cc(ccc1)C)NCC(=O)O"}, {"compound_id": 3248169, "pref_name": "4-METHYLPENTYN-3-OL", "inchikey": "UTIFIONYBLSHIL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O/c1-4-6(7)5(2)3/h1,5-7H,2-3H3", "smiles": "C#CC(O)C(C)C"}, {"compound_id": 3223808, "pref_name": "METHYL 4-CYANO-4-((4-FLUOROPHENYL)AMINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "JDDRRUBKMLAPOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16FN3O2/c1-20-13(19)18-8-6-14(10-16,7-9-18)17-12-4-2-11(15)3-5-12/h2-5,17H,6-9H2,1H3", "smiles": "COC(=O)N1CCC(CC1)(Nc1ccc(F)cc1)C#N"}, {"compound_id": 3436603, "pref_name": "N-(6-CHLOROBENZOTHIAZOL-2-YL)-2-(PIPERIDIN-1YL)ACETAMIDE", "inchikey": "KOEXYPDYAFVSEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClN3OS/c15-10-4-5-11-12(8-10)20-14(16-11)17-13(19)9-18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9H2,(H,16,17,19)", "smiles": "Clc1ccc2nc(NC(=O)CN3CCCCC3)sc2c1"}, {"compound_id": 3260393, "pref_name": "PHENOL, 4-CYCLOPENTYL-", "inchikey": "SNBKPVVDUBFDEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c12-11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9,12H,1-4H2", "smiles": "C1CCC(C1)C2=CC=C(C=C2)O"}, {"compound_id": 3439956, "pref_name": "2-BROMO-3,7-DIMETHOXY-N,N-DIMETHYLSECOBOLDINE IODIDE", "inchikey": "JGQJTVWXEAQDLX-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H29BrNO4.HI/c1-25(2,3)11-10-16-15-9-8-14-12-18(26-4)19(27-5)13-17(14)20(15)22(28-6)23(29-7)21(16)24;/h8-9,12-13H,10-11H2,1-7H3;1H/q+1;/p-1", "smiles": "[I-].COc1cc2ccc3c(CC[N+](C)(C)C)c(Br)c(OC)c(OC)c3c2cc1OC"}, {"compound_id": 3199659, "pref_name": "1-PROPENE, 3-PROPOXY-", "inchikey": "LWJHSQQHGRQCKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3", "smiles": "CCCOCC=C"}, {"compound_id": 3259306, "pref_name": "MESO-1,2:3,4-DIEPOXYBUTANE", "inchikey": "ZFIVKAOQEXOYFY-ZXZARUISSA-N", "inchi": "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4+", "smiles": "C1O[C@@H]1[C@H]2CO2"}, {"compound_id": 3238781, "pref_name": "DICHLOROMETHANE", "inchikey": "YMWUJEATGCHHMB-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2Cl2/c2-1-3/h1H2", "smiles": "ClCCl"}, {"compound_id": 3196832, "pref_name": "3-METHOXY-2-NITRODIBENZOFURAN", "inchikey": "OUSHYUBESLWFNA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9NO4/c1-17-13-7-12-9(6-10(13)14(15)16)8-4-2-3-5-11(8)18-12/h2-7H,1H3", "smiles": "O=[N+]([O-])C1=CC2=C(OC=3C=CC=CC32)C=C1OC"}, {"compound_id": 3445323, "pref_name": "2-(3-METHYL-2-PHENETHYLBENZOFURAN-4-YLOXY)-N-(PYRIDIN-3-YLMETHYL)ETHANAMINE", "inchikey": "GJTKXQTXKQPKSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N2O2/c1-19-22(13-12-20-7-3-2-4-8-20)29-24-11-5-10-23(25(19)24)28-16-15-27-18-21-9-6-14-26-17-21/h2-11,14,17,27H,12-13,15-16,18H2,1H3", "smiles": "Cc1c(CCc2ccccc2)oc3cccc(OCCNCc4cccnc4)c13"}, {"compound_id": 3218782, "pref_name": "N,N-DIMETHYL-N'-PALMITOYLHYDRAZIDE", "inchikey": "BHDMUWYOIUEAJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)19-20(2)3/h4-17H2,1-3H3,(H,19,21)", "smiles": "CCCCCCCCCCCCCCCC(=O)NN(C)C"}, {"compound_id": 3209084, "pref_name": "DL-2,5-DIMETHOXY-4-METHYLAMPHETAMINE", "inchikey": "NTJQREUGJKIARY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3", "smiles": "COc1cc(CC(C)N)c(OC)cc1C"}, {"compound_id": 3441679, "pref_name": "CARBAMIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,OMEGA-BROMO-DECYL ESTER", "inchikey": "ONCOGXJJGARMDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22BrN3O3S/c15-9-7-5-3-1-2-4-6-8-10-21-14(20)16-13(19)12-11-22-18-17-12/h11H,1-10H2,(H,16,19,20)", "smiles": "BrCCCCCCCCCCOC(=O)NC(=O)c1csnn1"}, {"compound_id": 3239586, "pref_name": "2-PROPANOL, 1,3-BIS(PHENYLMETHOXY)-", "inchikey": "ARLSYSVVBAMYKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O3/c18-17(13-19-11-15-7-3-1-4-8-15)14-20-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2", "smiles": "OC(COCc1ccccc1)COCc1ccccc1"}, {"compound_id": 3442856, "pref_name": "3-(2-CHLOROBENZYLOXY)-4-((3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)METHYLENEAMINO)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "CPTRIEUVLMGHIJ-AUEPDCJTSA-N", "inchi": "InChI=1S/C19H14ClFN6OS/c20-16-4-2-1-3-13(16)11-28-18-25-26-19(29)27(18)23-10-14-9-22-24-17(14)12-5-7-15(21)8-6-12/h1-10H,11H2,(H,22,24)(H,26,29)/b23-10+", "smiles": "Fc1ccc(cc1)c2n[nH]cc2\\C=N\\N3C(=S)NN=C3OCc4ccccc4Cl"}, {"compound_id": 3246912, "pref_name": "7-[2-AMINO(PHENYL)ACETAMIDO]-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "ZAIPMKNFIOOWCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)", "smiles": "CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O"}, {"compound_id": 3252808, "pref_name": "2-CHLOROANTHRAQUINONE", "inchikey": "FPKCTSIVDAWGFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H", "smiles": "Clc1cc2c(cc1)C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3236716, "pref_name": "ETHYL 2-OXOCYCLOPENTANECARBOXYLATE", "inchikey": "JHZPNBKZPAWCJD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6H,2-5H2,1H3", "smiles": "O=C(OCC)C1C(=O)CCC1"}, {"compound_id": 3451116, "pref_name": "(E)-2-(3,4-DIFLUOROSTYRYL)-4H-CHROMEN-4-ONE", "inchikey": "ZWMUSZUESIZRCZ-FNORWQNLSA-N", "inchi": "InChI=1S/C17H10F2O2/c18-14-8-6-11(9-15(14)19)5-7-12-10-16(20)13-3-1-2-4-17(13)21-12/h1-10H/b7-5+", "smiles": "Fc1ccc(\\C=C\\C2=CC(=O)c3ccccc3O2)cc1F"}, {"compound_id": 3432172, "pref_name": "SID24789900 ", "inchikey": "IMXOIITYNLWIHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N6O2S/c1-9-7-11(16-21-9)14-12(20)8-22-13-15-17-18-19(13)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,16,20)", "smiles": "Cc1onc(NC(=O)CSc2nnnn2c3ccccc3)c1"}, {"compound_id": 3200269, "pref_name": "1-(2-METHOXYPHENYL)PIPERAZINE", "inchikey": "VNZLQLYBRIOLFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3", "smiles": "COc1ccccc1N1CCNCC1"}, {"compound_id": 3453962, "pref_name": "N-TERT-BUTYL-2-CHLORO-N'-(4-CHLOROBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "HSHWVVSKFFDUNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22Cl2N2O2/c1-12-10-13(2)17(22)16(11-12)19(26)24(20(3,4)5)23-18(25)14-6-8-15(21)9-7-14/h6-11H,1-5H3,(H,23,25)", "smiles": "Cc1cc(C)c(Cl)c(c1)C(=O)N(NC(=O)c2ccc(Cl)cc2)C(C)(C)C"}, {"compound_id": 3232081, "pref_name": "TEXANOL B", "inchikey": "WXFRFCWHHBELIH-UHFFFAOYSA-N", "smiles": "CC(C)C(OCC(C)C(O)C(C)(C)C)=O"}, {"compound_id": 3261275, "pref_name": "N-(2-((2-AMINOETHYL)AMINO)ETHYL)DODECANAMIDE", "inchikey": "IKGMUURUKOAOQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35N3O/c1-2-3-4-5-6-7-8-9-10-11-16(20)19-15-14-18-13-12-17/h18H,2-15,17H2,1H3,(H,19,20)", "smiles": "CCCCCCCCCCCC(=O)NCCNCCN"}, {"compound_id": 3202127, "pref_name": "BUTYL 3-HYDROXYBUTYRATE", "inchikey": "LHDWRKCOQQHAMP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O3/c1-3-4-5-11-8(10)6-7(2)9/h7,9H,3-6H2,1-2H3", "smiles": "O=C(OCCCC)CC(O)C"}, {"compound_id": 2124701, "pref_name": "MONOMETHYL FUMARATE", "inchikey": "NKHAVTQWNUWKEO-NSCUHMNNSA-N", "inchi": "InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+", "smiles": "COC(=O)/C=C/C(=O)O"}, {"compound_id": 3204500, "pref_name": "3-BENZYLPHTHALIDE", "inchikey": "VQXCRJICWWMTJH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2", "smiles": "O=C1OC(C=2C=CC=CC12)CC=3C=CC=CC3"}, {"compound_id": 3436206, "pref_name": "2-(4-AMINOPHENYL)-6-CHLORO-8-METHYL-4H-CHROMEN-4-ONE", "inchikey": "DQKURFLDTRIVKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNO2/c1-9-6-11(17)7-13-14(19)8-15(20-16(9)13)10-2-4-12(18)5-3-10/h2-8H,18H2,1H3", "smiles": "Cc1cc(Cl)cc2C(=O)C=C(Oc12)c3ccc(N)cc3"}, {"compound_id": 3245548, "pref_name": "9,10-DIMETHYLANTHRACENE", "inchikey": "JTGMTYWYUZDRBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16/h3-10H,1-2H3", "smiles": "Cc1c2ccccc2c(C)c2ccccc12"}, {"compound_id": 3460734, "pref_name": "ACETIC ACID 6-[4-ACETYL-5-(4-FLUOROPHENYL)-4,5-DIHYDRO-[1,3,4]OXADIAZOL-2-YL]-3,4-DIPHENYLTHIENO[2,3-C]PYRIDAZIN-5-YL ESTER", "inchikey": "OKKKMMCUORQEJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H21FN4O4S/c1-17(36)35-30(21-13-15-22(31)16-14-21)39-28(34-35)27-26(38-18(2)37)24-23(19-9-5-3-6-10-19)25(32-33-29(24)40-27)20-11-7-4-8-12-20/h3-16,30H,1-2H3", "smiles": "CC(=O)Oc1c(sc2nnc(c3ccccc3)c(c4ccccc4)c12)C5=NN(C(O5)c6ccc(F)cc6)C(=O)C"}, {"compound_id": 3196087, "pref_name": "ALLYL METHACRYLATE", "inchikey": "FBCQUCJYYPMKRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-4-5-9-7(8)6(2)3/h4H,1-2,5H2,3H3", "smiles": "CC(=C)C(=O)OCC=C"}, {"compound_id": 3446769, "pref_name": "N-(3-(3,4-DIMETHOXYPHENYL)PROPYL)DECANAMIDE", "inchikey": "WRGLTJKMVKDUBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35NO3/c1-4-5-6-7-8-9-10-13-21(23)22-16-11-12-18-14-15-19(24-2)20(17-18)25-3/h14-15,17H,4-13,16H2,1-3H3,(H,22,23)", "smiles": "CCCCCCCCCC(=O)NCCCc1ccc(OC)c(OC)c1"}, {"compound_id": 3234455, "pref_name": "LYFARIZINE", "inchikey": "HTDFEXRUDGWNHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N4/c1-22-13-15-26(16-14-22)29-30-23(2)27(31-29)21-32-17-19-33(20-18-32)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,28H,17-21H2,1-2H3,(H,30,31)", "smiles": "Cc1ccc(cc1)c2[nH]c(C)c(CN3CCN(CC3)C(c4ccccc4)c5ccccc5)n2"}, {"compound_id": 3454856, "pref_name": "N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-4-METHYLANILINE", "inchikey": "XEYHJDYDUJUGFU-FBMGVBCBSA-N", "inchi": "InChI=1S/C16H14ClN3S/c1-11-3-9-14(10-4-11)18-16-19-15(20(2)21-16)12-5-7-13(17)8-6-12/h3-10H,1-2H3/b18-16+", "smiles": "CN1S\\C(=N\\c2ccc(C)cc2)\\N=C1c3ccc(Cl)cc3"}, {"compound_id": 3443691, "pref_name": "3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-1-((4-(3-METHOXYPHENYL)PIPERAZIN-1-YL)METHYL)INDOLIN-2-ONE", "inchikey": "ZRIRZMAODYRVCQ-ZREQDNEKSA-N", "inchi": "InChI=1S/C34H36ClN7O5/c1-44-25-7-5-6-24(18-25)41-12-10-40(11-13-41)20-42-27-9-8-23(35)17-26(27)30(33(42)43)38-34-37-19-22(32(36)39-34)14-21-15-28(45-2)31(47-4)29(16-21)46-3/h5-9,15-19H,10-14,20H2,1-4H3,(H2,36,37,39)/b38-30-", "smiles": "COc1cccc(c1)N2CCN(CN3C(=O)\\C(=N/c4ncc(Cc5cc(OC)c(OC)c(OC)c5)c(N)n4)\\c6cc(Cl)ccc36)CC2"}, {"compound_id": 3206770, "pref_name": "BENZO[H]BENZ[5,6]ACRIDINO[2,1,9,8-KLMNA]ACRIDINE-8,16-DIONE", "inchikey": "KJPJZBYFYBYKPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H14N2O2/c31-27-15-7-3-1-5-13(15)25-21-17(27)9-12-20-23(21)24-19(29-25)11-10-18-22(24)26(30-20)14-6-2-4-8-16(14)28(18)32/h1-12,29-30H", "smiles": "O=C1c2ccccc2c2nc3c4c5c2c1ccc5nc1c2ccccc2C(=O)c(cc3)c41"}, {"compound_id": 3235311, "pref_name": "DIETHYL [4-(PROP-2-YN-1-YLOXY)BENZYLIDENE]PROPANEDIOATE", "inchikey": "WPCVRNXUPRQKIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O5/c1-4-11-22-14-9-7-13(8-10-14)12-15(16(18)20-5-2)17(19)21-6-3/h1,7-10,12H,5-6,11H2,2-3H3", "smiles": "CCOC(=O)C(=Cc1ccc(OCC#C)cc1)C(=O)OCC"}, {"compound_id": 3459953, "pref_name": "4-AMINO-N-((3-(4-BROMOPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "ISZWADNAUKYADZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17BrN4O3S/c22-14-5-9-16(10-6-14)26-20(25-19-4-2-1-3-18(19)21(26)27)13-24-30(28,29)17-11-7-15(23)8-12-17/h1-12,24H,13,23H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccc(Br)cc4"}, {"compound_id": 3232969, "pref_name": "(3S)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID PHENYLMETHYL ESTER 4-METHYLBENZENESULFONATE (1:1)", "inchikey": "PSMBIFNNFMRIMV-NTISSMGPSA-N", "inchi": "InChI=1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1", "smiles": "O=[C@]([C@H]2[NH2+]CC3=C(C=CC=C3)C2)OCC1=CC=CC=C1.O=S(C4=CC=C(C)C=C4)([O-])=O"}, {"compound_id": 3221975, "pref_name": "DEMETHYLMETALAXYL", "inchikey": "HOOCPOQCHBHJLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(12(17)8-16)11(3)14(18)19-4/h5-7,11,16H,8H2,1-4H3", "smiles": "Cc1cccc(C)c1N(C(C)C(=O)OC)C(=O)CO"}, {"compound_id": 3456067, "pref_name": "(E)-2-(5-ETHYL-5-METHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "HSDMRQGXHCRURH-NTUHNPAUSA-N", "inchi": "InChI=1S/C10H14N4O3/c1-4-10(2)5-8(14-17-10)12-9(15)7(6-11)13-16-3/h4-5H2,1-3H3,(H,12,14,15)/b13-7+", "smiles": "CCC1(C)CC(=NO1)NC(=O)\\C(=N\\OC)\\C#N"}, {"compound_id": 3450585, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)-6-(METHYLTHIO)PHENYL)-1,1-DIFLUOROMETHANESULFONAMIDE", "inchikey": "BQRUYFIGVJKUSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17F2N3O5S2/c1-24-10-7-11(25-2)19-14(18-10)13(21)8-5-4-6-9(26-3)12(8)20-27(22,23)15(16)17/h4-7,13,15,20-21H,1-3H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2cccc(SC)c2NS(=O)(=O)C(F)F"}, {"compound_id": 3449627, "pref_name": "(S)-N2-BUTYL-6-CHLORO-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "FESVMZAJCCBDLA-NSHDSACASA-N", "inchi": "InChI=1S/C15H20ClN5/c1-3-4-10-17-14-19-13(16)20-15(21-14)18-11(2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H2,17,18,19,20,21)/t11-/m0/s1", "smiles": "CCCCNc1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1"}, {"compound_id": 3194317, "pref_name": "TOCOPHERSOLAN", "inchikey": "AOBORMOPSGHCAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)CCC(=O)OCCO)c(C)c(C)c2O1"}, {"compound_id": 3430911, "pref_name": "1,1,1-TRIFLUORO-3-(OCTANE-1-SULFONYL)-PROPAN-2,2-DIOL ", "inchikey": "OLWUZZLDMIIGAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21F3O4S/c1-2-3-4-5-6-7-8-19(17,18)9-10(15,16)11(12,13)14/h15-16H,2-9H2,1H3", "smiles": "CCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F"}, {"compound_id": 3193720, "pref_name": "2-ETHYL-2-(3-METHOXYPHENYL)-BUTANENITRILE", "inchikey": "XBMRGQQFSXVBKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO/c1-4-13(5-2,10-14)11-7-6-8-12(9-11)15-3/h6-9H,4-5H2,1-3H3", "smiles": "CCC(CC)(C#N)c1cccc(OC)c1"}, {"compound_id": 3235864, "pref_name": "SQ 21978", "inchikey": "BGSBOXCITZLNQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4OS/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11)", "smiles": "O=c1nc[nH]c2c1[nH]c(=S)[nH]2"}, {"compound_id": 3257892, "pref_name": "ETHYL M-ANISATE", "inchikey": "GSQLMBQLTPEPHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-3-13-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3", "smiles": "CCOC(=O)c1cc(OC)ccc1"}, {"compound_id": 3238075, "pref_name": "XLR-11", "inchikey": "PXLDPUUMIHVLEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28FNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3", "smiles": "CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCCF)C"}, {"compound_id": 3201754, "pref_name": "4-HYDROXY-5-METHYL-3-FURANONE", "inchikey": "DLVYTANECMRFGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3", "smiles": "CC1=C(O)C(=O)CO1"}, {"compound_id": 3226788, "pref_name": "1,3,5-TRIMETHYLNAPHTHALENE", "inchikey": "IJEBSXFVVHGNQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14/c1-9-7-11(3)12-6-4-5-10(2)13(12)8-9/h4-8H,1-3H3", "smiles": "Cc1cc2c(cccc2C)c(C)c1"}, {"compound_id": 3200376, "pref_name": "MIXIDINE", "inchikey": "WRJDCGFHAICFLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O2/c1-17-10-4-5-15(17)16-9-8-12-6-7-13(18-2)14(11-12)19-3/h6-7,11H,4-5,8-10H2,1-3H3", "smiles": "COc1ccc(CCN=C2CCCN2C)cc1OC.OC(=O)C=CC(O)=O"}, {"compound_id": 3199152, "pref_name": "N-(2-{[(20-ETHYL-7,8-DIHYDROXY-1,6,14,16-TETRAMETHOXYACONITAN-4-YL)METHOXY]CARBONYL}PHENYL)ETHANIMIDIC ACID (AJACINE)", "inchikey": "NUXFDCYXMLVOFU-KJWLPSOCSA-N", "inchi": "InChI=1S/C34H48N2O9/c1-7-36-16-31(17-45-29(38)19-10-8-9-11-22(19)35-18(2)37)13-12-24(42-4)33-21-14-20-23(41-3)15-32(39,25(21)26(20)43-5)34(40,30(33)36)28(44-6)27(31)33/h8-11,20-21,23-28,30,39-40H,7,12-17H2,1-6H3,(H,35,37)/t20-,21-,23+,24-,25-,26+,27-,28+,30?,31+,32-,33+,34-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C"}, {"compound_id": 3214881, "pref_name": "6-[[(11E)-11-[3-(DIMETHYLAMINO)PROPYLIDENE]-6H-BENZO[C][1]BENZOXEPIN-2-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "RECOUBTVNVWWDB-CAOOACKPSA-N", "inchi": "InChI=1S/C25H29NO8/c1-26(2)11-5-8-17-16-7-4-3-6-14(16)13-32-19-10-9-15(12-18(17)19)33-25-22(29)20(27)21(28)23(34-25)24(30)31/h3-4,6-10,12,20-23,25,27-29H,5,11,13H2,1-2H3,(H,30,31)/b17-8+", "smiles": "CN(C)CC/C=C/1c2ccccc2COc2ccc(cc12)OC1C(C(C(C(C(=O)O)O1)O)O)O"}, {"compound_id": 3436411, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-(THIOPHEN-2-YL)-4,6,7,8,9,10-HEXAHYDROCYCLOHEPTA[E]PYRANO[2,3-B]PYRIDINE-3-CARBOXYLATE", "inchikey": "YLPZIZYLSQQFMP-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H24N2O3S/c1-3-25-21(24)16-12(2)26-20-18(17(16)15-10-7-11-27-15)19(22)13-8-5-4-6-9-14(13)23-20/h7,10-11,17H,3-6,8-9H2,1-2H3,(H2,22,23)/t17-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCCc3c(N)c2[C@H]1c4cccs4"}, {"compound_id": 2127435, "pref_name": "MORPHINE", "inchikey": "BQJCRHHNABKAKU-KBQPJGBKSA-N", "inchi": "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1", "smiles": "CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5"}, {"compound_id": 3252733, "pref_name": "C12-AE10S", "inchikey": "ISWNVBHHPQYWKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66O14S/c1-2-3-4-5-6-7-8-9-10-11-12-36-13-14-37-15-16-38-17-18-39-19-20-40-21-22-41-23-24-42-25-26-43-27-28-44-29-30-45-31-32-46-47(33,34)35/h2-32H2,1H3,(H,33,34,35)", "smiles": "O=S(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3255968, "pref_name": "SARMAZENIL", "inchikey": "WSDBAFQWNWJTNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3", "smiles": "CCOC(=O)c1ncn2c1CN(C)C(=O)c3c(Cl)cccc23"}, {"compound_id": 3205006, "pref_name": "DIPHENYL(PHENYLETHYNYL)CARBINOL", "inchikey": "VWRQCJRTHKUVNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16O/c22-21(19-12-6-2-7-13-19,20-14-8-3-9-15-20)17-16-18-10-4-1-5-11-18/h1-15,22H", "smiles": "OC(C#Cc1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3459251, "pref_name": "4-(3,5-DIMETHYL-4H-PYRAZOL-1-YL)-7-(4-METHYLPHENYL)-5-PHENYL-4,7DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE", "inchikey": "FSWDIDVPBQHAAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N5/c1-16-9-11-20(12-10-16)28-14-21(19-7-5-4-6-8-19)22-23(28)25-15-26-24(22)29-18(3)13-17(2)27-29/h4-15,22-23H,1-3H3", "smiles": "Cc1ccc(cc1)N2C=C(C3C2N=CN=C3n4nc(C)cc4C)c5ccccc5"}, {"compound_id": 2127777, "pref_name": "PF-04634817", "inchikey": "MCRWZBYTLVCCJJ-DKALBXGISA-N", "inchi": "InChI=1S/C25H36F3N5O3/c1-15(2)24(6-4-16(10-24)31-19-5-7-36-13-20(19)35-3)23(34)33-12-17-8-18(33)11-32(17)22-9-21(25(26,27)28)29-14-30-22/h9,14-20,31H,4-8,10-13H2,1-3H3/t16-,17+,18+,19+,20-,24+/m1/s1", "smiles": "CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ncn2)(C(C)C)C1"}, {"compound_id": 3436806, "pref_name": "6-IODO-2-[2-(PHENYLAMINO)BENZYL]-3-[5-(4-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YLAMINO]QUINAZOLIN-4(3H)-ONE", "inchikey": "VSYIFPZFSVIJPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H27IN6O2/c1-40-24-14-11-20(12-15-24)28-19-29(36-35-28)37-38-30(34-27-16-13-22(32)18-25(27)31(38)39)17-21-7-5-6-10-26(21)33-23-8-3-2-4-9-23/h2-16,18,28,33,35H,17,19H2,1H3,(H,36,37)", "smiles": "COc1ccc(cc1)C2CC(=NN2)NN3C(=Nc4ccc(I)cc4C3=O)Cc5ccccc5Nc6ccccc6"}, {"compound_id": 3440238, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(3-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "LANAUTQYROXDCY-ZXVVBBHZSA-N", "inchi": "InChI=1S/C30H30N2O6/c1-20(33)32-29(22-9-7-10-25(16-22)36-3)17-28(31-32)21-12-14-24(15-13-21)38-18-23-8-5-6-11-26(23)27(19-35-2)30(34)37-4/h5-16,19,29H,17-18H2,1-4H3/b27-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4cccc(OC)c4)C(=O)C"}, {"compound_id": 3227901, "pref_name": "PHOTOMIREX", "inchikey": "KFDNXHKRTQRVGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10HCl11/c11-2-1-3(12)5(14)4(1,13)10(20,21)7(2,16)8(5,17)6(2,15)9(3,18)19/h1H", "smiles": "ClC12C3C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl"}, {"compound_id": 3442390, "pref_name": "O,O-DIMETHYL(2,6-DICHLOROPHENOXYACETOXY)(FURAN-2-YL)-METHYLPHOSPHONATE", "inchikey": "LAIPLFMTINBGHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15Cl2O7P/c1-20-25(19,21-2)15(12-7-4-8-22-12)24-13(18)9-23-14-10(16)5-3-6-11(14)17/h3-8,15H,9H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1c(Cl)cccc1Cl)c2occc2"}, {"compound_id": 3210463, "pref_name": "2-MERCAPTOETHYL ISOOCTYL PHTHALATE", "inchikey": "KWNLPAQLPZUUKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O4S/c1-14(2)8-4-3-7-11-21-17(19)15-9-5-6-10-16(15)18(20)22-12-13-23/h5-6,9-10,14,23H,3-4,7-8,11-13H2,1-2H3", "smiles": "CC(C)CCCCCOC(=O)c1c(cccc1)C(=O)OCCS"}, {"compound_id": 3207678, "pref_name": "3-CHLOROHEXANE", "inchikey": "BXSMMAVTEURRGG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13Cl/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3", "smiles": "ClC(CC)CCC"}, {"compound_id": 3428668, "pref_name": "N-[9,10-DIOXO-6-(3-PYRROLIDIN-1-YL-PROPIONYLAMINO)-9,10-DIHYDRO-ANTHRACEN-2-YL]-3-PYRROLIDIN-1-YL-PROPIONAMIDE ", "inchikey": "AVCYWBDVOQIQGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32N4O4/c33-25(9-15-31-11-1-2-12-31)29-19-5-7-21-23(17-19)27(35)22-8-6-20(18-24(22)28(21)36)30-26(34)10-16-32-13-3-4-14-32/h5-8,17-18H,1-4,9-16H2,(H,29,33)(H,30,34)", "smiles": "O=C(CCN1CCCC1)Nc2ccc3C(=O)c4cc(NC(=O)CCN5CCCC5)ccc4C(=O)c3c2"}, {"compound_id": 3431091, "pref_name": "9H-PYRIDO[3,4-B]INDOL-3-OL", "inchikey": "UDTDJSXOXQLKGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2O/c14-11-5-8-7-3-1-2-4-9(7)13-10(8)6-12-11/h1-6,13H,(H,12,14)", "smiles": "Oc1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3226566, "pref_name": "NICOTINIC ACID MONONUCLEOTIDE", "inchikey": "JOUIQRNQJGXQDC-ZYUZMQFOSA-O", "inchi": "InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1", "smiles": "O=P(O)(O)OCC2OC([n+]1cc(ccc1)C(=O)O)C(O)C2O"}, {"compound_id": 3261167, "pref_name": "7-METHOXY-3-(6-METHOXYBENZOTHIAZOL-2-YL)-2-OXO-2H-1-BENZOPYRAN-4-CARBONITRILE", "inchikey": "IENYPDXEIIYLQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H12N2O4S/c1-23-10-3-5-12-13(9-20)17(19(22)25-15(12)7-10)18-21-14-6-4-11(24-2)8-16(14)26-18/h3-8H,1-2H3", "smiles": "N#CC=1C2=CC=C(OC)C=C2OC(=O)C1C3=NC=4C=CC(OC)=CC4S3"}, {"compound_id": 3458802, "pref_name": "N-(2,6-DIFLUOROBENZYLIDENE)-3-(4-CHLOROBENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "XOFUAXXUEGSLGN-NSKAYECMSA-N", "inchi": "InChI=1S/C22H18ClF2N5O2S2/c1-13(2)19-11-33-21(27-19)20-28-29-22(34(31,32)12-14-6-8-15(23)9-7-14)30(20)26-10-16-17(24)4-3-5-18(16)25/h3-11,13H,12H2,1-2H3/b26-10+", "smiles": "CC(C)c1csc(n1)c2nnc(n2\\N=C\\c3c(F)cccc3F)S(=O)(=O)Cc4ccc(Cl)cc4"}, {"compound_id": 3436640, "pref_name": "1-{5-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-3(P-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL}ETHANONE", "inchikey": "UPSBEGBNZLMPIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18Cl2N2O3/c1-13(27)26-20(12-19(25-26)14-3-6-16(28-2)7-4-14)22-10-9-21(29-22)15-5-8-17(23)18(24)11-15/h3-11,20H,12H2,1-2H3", "smiles": "COc1ccc(cc1)C2=NN(C(C2)c3oc(cc3)c4ccc(Cl)c(Cl)c4)C(=O)C"}, {"compound_id": 2321834, "pref_name": "VEROSUDIL", "inchikey": "VDYRZXYYQMMFJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O2S/c1-20(2)15(12-6-8-23-10-12)17(22)19-13-3-4-14-11(9-13)5-7-18-16(14)21/h3-10,15H,1-2H3,(H,18,21)(H,19,22)", "smiles": "CN(C)C(C(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1ccsc1"}, {"compound_id": 3436355, "pref_name": "(2E)-1-(1,3-DIMETHYL-2,4,6-PYRIMIDINETRIONE-5-YL)-3-(6-METHYL-4-OXO-4H-1-BENZOPYRAN-3-YL)-2-PROPENE-1-ONE", "inchikey": "IMJQQSOOUKIREG-AATRIKPKSA-N", "inchi": "InChI=1S/C19H16N2O6/c1-10-4-7-14-12(8-10)16(23)11(9-27-14)5-6-13(22)15-17(24)20(2)19(26)21(3)18(15)25/h4-9,15H,1-3H3/b6-5+", "smiles": "CN1C(=O)C(C(=O)\\C=C\\C2=COc3ccc(C)cc3C2=O)C(=O)N(C)C1=O"}, {"compound_id": 3449639, "pref_name": "LIMONIN-7-OXIME ACETATE", "inchikey": "BXTUBFQDINROFM-KYMLMOGPSA-N", "inchi": "InChI=1S/C28H33NO9/c1-14(30)38-29-18-10-17-24(2,3)36-19-11-20(31)34-13-27(17,19)16-6-8-25(4)21(15-7-9-33-12-15)35-23(32)22-28(25,37-22)26(16,18)5/h7,9,12,16-17,19,21-22H,6,8,10-11,13H2,1-5H3/b29-18+/t16-,17-,19-,21+,22+,25-,26-,27+,28+/m0/s1", "smiles": "CC(=O)O\\N=C\\1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@@]23[C@H]4CC[C@@]5(C)[C@H](OC(=O)[C@H]6O[C@@]56[C@]14C)c7cocc7"}, {"compound_id": 3449673, "pref_name": "MERTENSENE", "inchikey": "UIRLQTKDEMKKKG-GXFJTLABSA-N", "inchi": "InChI=1S/C10H14Cl4/c1-9(3-4-11)6-10(2,14)8(13)5-7(9)12/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10+/m0/s1", "smiles": "C[C@@]1(Cl)C[C@](C)(\\C=C\\Cl)[C@@H](Cl)C[C@H]1Cl"}, {"compound_id": 3444704, "pref_name": "5-(3,5-DIMETHYL-1H-PYRAZOL-1-YLMETHYL)-4-(4-NITROPHENYL)-2H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "FLUUIZSZHGOSGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N6O2S/c1-9-7-10(2)18(17-9)8-13-15-16-14(23)19(13)11-3-5-12(6-4-11)20(21)22/h3-7H,8H2,1-2H3,(H,16,23)", "smiles": "Cc1cc(C)n(CC2=NNC(=S)N2c3ccc(cc3)[N+](=O)[O-])n1"}, {"compound_id": 3224920, "pref_name": "1,11-DIBROMOUNDECANE", "inchikey": "SIBVHGAPHVRHMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22Br2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-11H2", "smiles": "BrCCCCCCCCCCCBr"}, {"compound_id": 3198277, "pref_name": "IPSAPIRONE", "inchikey": "TZJUVVIWVWFLCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2", "smiles": "O=C1N(CCCCN2CCN(CC2)c3ncccn3)[S](=O)(=O)c4ccccc14"}, {"compound_id": 3451232, "pref_name": "3-[2-(4-METHOXYPHENYLAMINO)ETHYLAMINO]-2-PHENYL-QUINAZOLIN-4(3H)-ONE", "inchikey": "CALYLUOWAUNNLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4O2/c1-29-19-13-11-18(12-14-19)24-15-16-25-27-22(17-7-3-2-4-8-17)26-21-10-6-5-9-20(21)23(27)28/h2-14,24-25H,15-16H2,1H3", "smiles": "COc1ccc(NCCNN2C(=O)c3ccccc3N=C2c4ccccc4)cc1"}, {"compound_id": 3445009, "pref_name": "2-METHOXY-4-METHYLPHENYL 2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOATE", "inchikey": "DIZKXVFITHORMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22O4/c1-14-5-10-20(21(11-14)25-4)26-22(23)15(2)16-6-7-18-13-19(24-3)9-8-17(18)12-16/h5-13,15H,1-4H3", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)Oc3ccc(C)cc3OC"}, {"compound_id": 3449765, "pref_name": "1-BENZYL-4-(HEPTYLOXY)BENZENE", "inchikey": "OEYNHYTUESUSJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O/c1-2-3-4-5-9-16-21-20-14-12-19(13-15-20)17-18-10-7-6-8-11-18/h6-8,10-15H,2-5,9,16-17H2,1H3", "smiles": "CCCCCCCOc1ccc(Cc2ccccc2)cc1"}, {"compound_id": 3460040, "pref_name": "(4AR,4BS,6AS,7S,9AS,9BS,11AR)-N,1,4A,6A-TETRAMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE", "inchikey": "GANYVKQZNQXLGZ-ICVGDBTHSA-N", "inchi": "InChI=1S/C21H34N2O2/c1-20-11-9-15-13(14(20)6-7-16(20)19(25)22-3)5-8-17-21(15,2)12-10-18(24)23(17)4/h13-17H,5-12H2,1-4H3,(H,22,25)/t13-,14-,15-,16+,17+,20-,21+/m0/s1", "smiles": "CNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3218924, "pref_name": "N-HEXADECYL DIETHANOLAMINE", "inchikey": "MJWIPTSHMLSLFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(17-19-22)18-20-23/h22-23H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCN(CCO)CCO"}, {"compound_id": 3460006, "pref_name": "(2Z,4Z)-N-(2,6-DIMETHYLBENZYL)-9-CHLORO-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "YINWZYUQPZQMFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN4S/c1-11-5-4-6-12(2)17(11)24-20-25-22-10-15-9-14-7-8-16(21)13(3)18(14)23-19(15)26-20/h4-10H,1-3H3,(H,24,25)", "smiles": "Cc1cccc(C)c1NC2=NN=Cc3cc4ccc(Cl)c(C)c4nc3S2"}, {"compound_id": 3429781, "pref_name": "COROSOLIC ACID", "inchikey": "HFGSQOYIOKBQOW-ZSDYHTTISA-N", "inchi": "InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O"}, {"compound_id": 3445002, "pref_name": "(E)-3,4-DIBROMO-1-(4-(3-(2-CHLOROPHENYL)ACRYLOYL)PHENYL)-1H-PYRROLE-2,5-DIONE", "inchikey": "PTQQYMJYMNSTLL-JXMROGBWSA-N", "inchi": "InChI=1S/C19H10Br2ClNO3/c20-16-17(21)19(26)23(18(16)25)13-8-5-12(6-9-13)15(24)10-7-11-3-1-2-4-14(11)22/h1-10H/b10-7+", "smiles": "Clc1ccccc1\\C=C\\C(=O)c2ccc(cc2)N3C(=O)C(=C(Br)C3=O)Br"}, {"compound_id": 3430248, "pref_name": "2-(2-(3-CHLORO-4-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-METHOXYPHENYL)ACETAMIDE", "inchikey": "KBWVUPKHLFRKMY-NMWGTECJSA-N", "inchi": "InChI=1S/C19H17ClFN3O2S/c1-24-14(10-18(25)22-12-3-6-15(26-2)7-4-12)11-27-19(24)23-13-5-8-17(21)16(20)9-13/h3-9,11H,10H2,1-2H3,(H,22,25)/b23-19-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(F)c(Cl)c3)\\N2C)cc1"}, {"compound_id": 3239333, "pref_name": "1-CHLORO-3-IODOPROPANE", "inchikey": "SFOYQZYQTQDRIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6ClI/c4-2-1-3-5/h1-3H2", "smiles": "ClCCCI"}, {"compound_id": 3231271, "pref_name": "2-(2-HYDROXY-3,5-DI-TERT-PENTYLPHENYL)BENZOTRIAZOLE", "inchikey": "ZMWRRFHBXARRRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3", "smiles": "CCC(C)(C)c1cc(c(O)c(c1)C(C)(C)CC)-n1nc2ccccc2n1"}, {"compound_id": 3196911, "pref_name": "ISOPROPYL ESTER OF THE HYDROXY ANALOGUE OF METHIONINE", "inchikey": "HTDCLHZBSWMJGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7,9H,4-5H2,1-3H3", "smiles": "OC(CCSC)C(=O)OC(C)C"}, {"compound_id": 3212731, "pref_name": "BUTANENITRILE, 4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-", "inchikey": "JEWCXPGDBLFXNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO/c1-7-19(3,4)16-11-12-18(22-14-10-9-13-21)17(15-16)20(5,6)8-2/h11-12,15H,7-10,14H2,1-6H3", "smiles": "CCC(C)(C)c1cc(c(OCCCC#N)cc1)C(C)(C)CC"}, {"compound_id": 3199126, "pref_name": "2-HYDROXY-4,4,6,6-TETRAMETHYLCYCLOHEX-2-EN-1-ONE", "inchikey": "ZDVYJSLTFYQPID-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O2/c1-9(2)5-7(11)8(12)10(3,4)6-9/h5,11H,6H2,1-4H3", "smiles": "O=C1C(O)=CC(C)(C)CC1(C)C"}, {"compound_id": 3236276, "pref_name": "(PERFLUOROOCTYL)-2-HYDROXYPROPYL DIHYDROGEN PHOSPHATE", "inchikey": "ZAAFLQNFGSTNRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F17O5P/c12-4(13,1-3(29)2-33-34(30,31)32)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29H,1-2H2,(H2,30,31,32)", "smiles": "OC(COP(O)(O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3438629, "pref_name": "3-(4-NITROBENZYLIDENEAMINO)PHENYLIMINO)-1-BENZYLINDOLIN-2-ONE", "inchikey": "IEMZBFSUHVDOGP-ORPWNYHKSA-N", "inchi": "InChI=1S/C28H20N4O3/c33-28-27(25-8-4-5-9-26(25)31(28)19-21-6-2-1-3-7-21)30-23-14-12-22(13-15-23)29-18-20-10-16-24(17-11-20)32(34)35/h1-18H,19H2/b29-18+,30-27-", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\c2ccc(cc2)\\N=C\\3/C(=O)N(Cc4ccccc4)c5ccccc35)cc1"}, {"compound_id": 3247669, "pref_name": "GLYCINE, N-(2-AMINO-2-OXOETHYL)-N-(CARBOXYMETHYL)-", "inchikey": "QZTKDVCDBIDYMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)", "smiles": "NC(=O)CN(CC(O)=O)CC(O)=O"}, {"compound_id": 3260854, "pref_name": "1-PENTANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,5-UNDECAFLUORO-N-2-PROPENYL-", "inchikey": "YJJPIVVOMTXOQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6F11NO2S/c1-2-3-20-23(21,22)8(18,19)6(13,14)4(9,10)5(11,12)7(15,16)17/h2,20H,1,3H2", "smiles": "C(N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C"}, {"compound_id": 3436835, "pref_name": "N-HYDROXY-9-OXO-9-(PYRIDIN-3-YL)NONANAMIDE", "inchikey": "JSFXTTHBEKCIAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O3/c17-13(12-7-6-10-15-11-12)8-4-2-1-3-5-9-14(18)16-19/h6-7,10-11,19H,1-5,8-9H2,(H,16,18)", "smiles": "ONC(=O)CCCCCCCC(=O)c1cccnc1"}, {"compound_id": 3255360, "pref_name": "2(3H)-BENZOTHIAZOLETHIONE, 3-[[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]METHYL]-", "inchikey": "FQQRWOWMCBISBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NOS2/c1-21(2,3)15-11-14(12-16(19(15)24)22(4,5)6)13-23-17-9-7-8-10-18(17)26-20(23)25/h7-12,24H,13H2,1-6H3", "smiles": "CC(C)(C)c1cc(Cn2c3ccccc3sc2=S)cc(c1O)C(C)(C)C"}, {"compound_id": 3215001, "pref_name": "CYCLOHEXANEACETALDEHYDE, .ALPHA.-METHYL-", "inchikey": "UQURIQWAEZGLAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-8(7-10)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3", "smiles": "CC(C=O)C1CCCCC1"}, {"compound_id": 3197842, "pref_name": "4,4'-BUTANE-1,1-DIYLBIS(2-TERT-BUTYL-5-METHYLPHENOL)", "inchikey": "PFANXOISJYKQRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H38O2/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3/h12-15,18,27-28H,10-11H2,1-9H3", "smiles": "CCCC(c1cc(c(O)cc1C)C(C)(C)C)c1cc(c(O)cc1C)C(C)(C)C"}, {"compound_id": 2126224, "pref_name": "CGC-11047", "inchikey": "XFWLTFZLLXVKDY-WAYWQWQTSA-N", "inchi": "InChI=1S/C14H32N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h5-6,15-18H,3-4,7-14H2,1-2H3/b6-5-", "smiles": "CCNCCCNC/C=C\\CNCCCNCC"}, {"compound_id": 3431823, "pref_name": "PYRIDINE 4-METHANOL", "inchikey": "PTMBWNZJOQBTBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2", "smiles": "OCc1ccncc1"}, {"compound_id": 3235689, "pref_name": "3,5-DIMETHYL-1,2-DITHIOLANE-4-ONE", "inchikey": "DYTKSLFUSUKZJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8OS2/c1-3-5(6)4(2)8-7-3/h3-4H,1-2H3", "smiles": "CC1C(=O)C(SS1)C"}, {"compound_id": 3216736, "pref_name": "(E)-6-(1-ETHOXYETHOXY)HEX-2-EN-1-OL", "inchikey": "AVODNDZHWMDWPN-GQCTYLIASA-N", "inchi": "InChI=1/C10H20O3/c1-3-12-10(2)13-9-7-5-4-6-8-11/h4,6,10-11H,3,5,7-9H2,1-2H3", "smiles": "OCC=CCCCOC(OCC)C"}, {"compound_id": 3447664, "pref_name": "3-(4-CHLORO-5-ETHOXY-2-FLUOROPHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "UBVLROXZFDMBQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClFNO4/c1-4-20-11-6-10(9(16)5-8(11)15)17-13(18)12(7(2)3)21-14(17)19/h5-6H,4H2,1-3H3", "smiles": "CCOc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Cl"}, {"compound_id": 3213428, "pref_name": "1-(3-CHLOROPROPYL)PIPERAZINE DIHYDROCHLORIDE MONOHYDRATE", "inchikey": "SZJBSCDUZKUYQE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15ClN2.2ClH.H2O/c8-2-1-5-10-6-3-9-4-7-10;;;/h9H,1-7H2;2*1H;1H2", "smiles": "Cl.Cl.ClCCCN1CCNCC1.O"}, {"compound_id": 3451169, "pref_name": "2-(2-(4-CHLOROBENZYLIDENE)HYDRAZINYL)-N-(4-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)PHENYL)ACETAMIDE", "inchikey": "QSSYHYXBWHVLFB-VULFUBBASA-N", "inchi": "InChI=1S/C24H20ClN5O2/c1-16-28-22-5-3-2-4-21(22)24(32)30(16)20-12-10-19(11-13-20)29-23(31)15-27-26-14-17-6-8-18(25)9-7-17/h2-14,27H,15H2,1H3,(H,29,31)/b26-14+", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(NC(=O)CN\\N=C\\c4ccc(Cl)cc4)cc3"}, {"compound_id": 3441471, "pref_name": "(S)-ETHYL 2-(3-((6-CHLOROPYRIDIN-3-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)-3-METHYLBUTANOATE", "inchikey": "GBIFITSTNNQZOI-AWEZNQCLSA-N", "inchi": "InChI=1S/C16H23ClN6O4/c1-4-27-15(24)14(11(2)3)22-9-19-16(20-23(25)26)21(10-22)8-12-5-6-13(17)18-7-12/h5-7,11,14H,4,8-10H2,1-3H3,(H,19,20)/t14-/m0/s1", "smiles": "CCOC(=O)[C@H](C(C)C)N1CN\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1"}, {"compound_id": 3432467, "pref_name": "5,7-DICHLORO-1,3-BENZOXAZOLE-2-THIOL", "inchikey": "MSZMZTZSFPXXAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NOS/c8-3-1-4(9)6-5(2-3)10-7(12)11-6/h1-2H,(H,10,12)", "smiles": "Sc1oc2c(Cl)cc(Cl)cc2n1"}, {"compound_id": 3219475, "pref_name": "1,2-ETHANEDIAMINE, N'-ETHYL-N,N-DIMETHYL-", "inchikey": "WLNSKTSWPYTNLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2/c1-4-7-5-6-8(2)3/h7H,4-6H2,1-3H3", "smiles": "CC[NH2+]CC[NH+](C)C"}, {"compound_id": 3260143, "pref_name": "FUMARONITRILE", "inchikey": "KYPOHTVBFVELTG-OWOJBTEDSA-N", "inchi": "InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+", "smiles": "N#C/C=C/C#N"}, {"compound_id": 3227999, "pref_name": "CDS1_000014", "inchikey": "MTQBCNWSXOYUJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3/c15-11-13-9-6-10(9)14(11)12(16)17-7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,15)", "smiles": "C1C2C1N(C(=O)N2)C(=O)OCC3=CC=CC=C3"}, {"compound_id": 3246027, "pref_name": "4'-[2-(2,4-DI-TERT-PENTYLPHENOXY)BUTYRAMIDO]PERFLUORO-2'-HYDROXYBUTYRANILIDE", "inchikey": "GJVFPXBDZTWODC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H37F7N2O4/c1-8-22(43-23-14-11-17(26(4,5)9-2)15-19(23)27(6,7)10-3)24(41)38-18-12-13-20(21(40)16-18)39-25(42)28(31,32)29(33,34)30(35,36)37/h11-16,22,40H,8-10H2,1-7H3,(H,38,41)(H,39,42)", "smiles": "[H]N(C(=O)C(CC)OC1=C(C=C(C=C1)C(C)(C)CC)C(C)(C)CC)C1=CC(O)=C(C=C1)N([H])C(=O)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3199043, "pref_name": "1,3,5-TRIISOPROPYL-2,4-DINITROBENZENE", "inchikey": "NGJYAFYAFKBGRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O4/c1-8(2)11-7-12(9(3)4)15(17(20)21)13(10(5)6)14(11)16(18)19/h7-10H,1-6H3", "smiles": "CC(C)c1cc(C(C)C)c(c(C(C)C)c1[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3430562, "pref_name": "COROSSOLINE", "inchikey": "GBNCDYGXXWZSAO-YZDQYAEISA-N", "inchi": "InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1", "smiles": "CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CCCC[C@H](O)CCCCCCCC2=C[C@H](C)OC2=O"}, {"compound_id": 3434180, "pref_name": "METHYL 6-(2-ACETOXYACETYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "AHOGOFMUGWWWSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O5/c1-10(21)25-9-15(22)11-5-3-7-13-16(11)19-14-8-4-6-12(17(14)20-13)18(23)24-2/h3-8H,9H2,1-2H3", "smiles": "COC(=O)c1cccc2nc3c(cccc3nc12)C(=O)COC(=O)C"}, {"compound_id": 3259968, "pref_name": "1H-INDOLE-3-METHANAMINE, N,N-DIMETHYL-", "inchikey": "OCDGBSUVYYVKQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3", "smiles": "CN(C)Cc1c[nH]c2c1cccc2"}, {"compound_id": 3434606, "pref_name": "2-(3,4-DIMETHOXYBENZYLIDENE)-1-METHYL-N'-NITROHYDRAZINECARBOXIMIDAMIDE", "inchikey": "RIUJYZDOXGPIIA-NTUHNPAUSA-N", "inchi": "InChI=1S/C11H15N5O4/c1-15(11(12)14-16(17)18)13-7-8-4-5-9(19-2)10(6-8)20-3/h4-7H,1-3H3,(H2,12,14)/b13-7+", "smiles": "COc1ccc(\\C=N\\N(C)\\C(=N\\[N+](=O)[O-])\\N)cc1OC"}, {"compound_id": 3460867, "pref_name": "TERT-BUTYL(4R,7R,9S,10S,14R,17S)-9-HYDROXY-10-ISOBUTYL-4-ISOPROPYL-7,18-DIMETHYL-14-(METHYLSULFONYLMETHYL)-3,6,13,16-TETRAOXO-1-PHENYL-2,5,11,15-TETRAAZANONADECAN-17-YLCARBAMATE", "inchikey": "IBFYLVRYLLTZQL-KXORHRCJSA-N", "inchi": "InChI=1S/C37H63N5O9S/c1-22(2)17-27(29(43)18-25(7)33(45)41-31(23(3)4)34(46)39-19-26-15-13-12-14-16-26)38-20-30(44)28(21-52(11,49)50)40-35(47)32(24(5)6)42-36(48)51-37(8,9)10/h12-16,22-25,27-29,31-32,38,43H,17-21H2,1-11H3,(H,39,46)(H,40,47)(H,41,45)(H,42,48)/t25-,27+,28+,29+,31-,32+/m1/s1", "smiles": "CC(C)C[C@H](NCC(=O)[C@H](CS(=O)(=O)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)NCc1ccccc1"}, {"compound_id": 3251484, "pref_name": "BELAPERIDONE", "inchikey": "XLJWJFKYRFPJSD-LZQZEXGQSA-N", "inchi": "InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18-,19+/m1/s1", "smiles": "Fc1ccc(cc1)[C@H]2C[C@@H]3CN(CCN4C(=O)Nc5ccccc5C4=O)C[C@H]23"}, {"compound_id": 3222639, "pref_name": "ACTINOMYCIN D", "inchikey": "RJURFGZVJUQBHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)", "smiles": "CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O"}, {"compound_id": 3204251, "pref_name": "3-(4-FLUOROPHENYL)-3-OXOPROPANAMIDE", "inchikey": "OCMBRGOMXXXXHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8FNO2/c10-7-3-1-6(2-4-7)8(12)5-9(11)13/h1-4H,5H2,(H2,11,13)", "smiles": "C1=CC(=CC=C1C(=O)CC(=O)N)F"}, {"compound_id": 3452820, "pref_name": "(2R)-2-({[1-ETHYL-4-O-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}AMINO)PROPANOIC ACID", "inchikey": "ALPLYECZYAHXES-MRVPVSSYSA-N", "inchi": "InChI=1S/C16H15F3N2O4/c1-3-21-7-11(14(23)20-8(2)15(24)25)13(22)10-5-4-9(6-12(10)21)16(17,18)19/h4-8H,3H2,1-2H3,(H,20,23)(H,24,25)/t8-/m1/s1", "smiles": "CCN1C=C(C(=O)N[C@H](C)C(=O)O)C(=O)c2ccc(cc12)C(F)(F)F"}, {"compound_id": 3253509, "pref_name": "1-CHLOROACETYL-1,3-DICYCLOHEXYL-UREA", "inchikey": "MOWFYDCENNHXHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25ClN2O2/c16-11-14(19)18(13-9-5-2-6-10-13)15(20)17-12-7-3-1-4-8-12/h12-13H,1-11H2,(H,17,20)", "smiles": "ClCC(=O)N(C1CCCCC1)C(=O)NC1CCCCC1"}, {"compound_id": 3228354, "pref_name": "EXEPANOL", "inchikey": "JWUPWOYNGNTOKD-WCBMZHEXSA-N", "inchi": "InChI=1S/C11H15NO2/c1-12-8-6-10(13)9-4-2-3-5-11(9)14-7-8/h2-5,8,10,12-13H,6-7H2,1H3/t8-,10+/m0/s1", "smiles": "CN[C@@H]1COc2ccccc2[C@H](O)C1;[Cl-].CN[C@@H]1COc2ccccc2[C@H](O)C1.[H+]"}, {"compound_id": 3449046, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(PROPYLSULFINYL)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "GCABXGCWRVHNHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O6S2/c1-4-9-30(25)14-15(23-8-6-5-7-11(23)18-14)31(26,27)22-17(24)21-16-19-12(28-2)10-13(20-16)29-3/h5-8,10H,4,9H2,1-3H3,(H2,19,20,21,22,24)", "smiles": "CCCS(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc3nc(OC)cc(OC)n3"}, {"compound_id": 3239066, "pref_name": "ETHYL 4,4-DINITROVALERATE", "inchikey": "GERAAQRTSQGECN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12N2O6/c1-3-15-6(10)4-5-7(2,8(11)12)9(13)14/h3-5H2,1-2H3", "smiles": "O=C(OCC)CCC([N+](=O)[O-])([N+](=O)[O-])C"}, {"compound_id": 3233179, "pref_name": "TERPINOLENE", "inchikey": "MOYAFQVGZZPNRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3", "smiles": "CC(C)=C1CCC(C)=CC1"}, {"compound_id": 3451919, "pref_name": "2-(3-PYRIDYL)-5-(4-NITRO PHENYL)-1,3,4-OXADIAZOLE", "inchikey": "XUVGJRFWSMFTCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N4O3/c18-17(19)11-5-3-9(4-6-11)12-15-16-13(20-12)10-2-1-7-14-8-10/h1-8H", "smiles": "[O-][N+](=O)c1ccc(cc1)c2oc(nn2)c3cccnc3"}, {"compound_id": 3205941, "pref_name": "THIBENZAZOLINE", "inchikey": "GQXDJKKLSSXFMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O2S/c12-5-10-7-3-1-2-4-8(7)11(6-13)9(10)14/h1-4,12-13H,5-6H2", "smiles": "C1=CC=C2C(=C1)N(C(=S)N2CO)CO"}, {"compound_id": 3226361, "pref_name": "ALUMINUM COBALT OXIDE (AL2COO4)", "inchikey": "LTXHKPDRHPMBKA-UHFFFAOYSA-N", "inchi": "InChI=1S/2Al.Co.4O/q2*+3;+2;4*-2", "smiles": "[O--].[O--].[O--].[O--].[Al+3].[Al+3].[Co++]"}, {"compound_id": 3208796, "pref_name": "KAEMPFEROL TRIMETHYLETHER", "inchikey": "WSQWAMGRHJQANC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3", "smiles": "COc1ccc(cc1)c1c(OC)c(=O)c2c(o1)cc(OC)cc2O"}, {"compound_id": 3435972, "pref_name": "1-(4-CHLOROPHENYL)-3-(2-(DIETHYLAMINO)-6-METHYL-5-NITROPYRIMIDIN-4-YL)THIOUREA", "inchikey": "NQPGOEHGEFUCDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN6O2S/c1-4-22(5-2)15-18-10(3)13(23(24)25)14(20-15)21-16(26)19-12-8-6-11(17)7-9-12/h6-9H,4-5H2,1-3H3,(H2,18,19,20,21,26)", "smiles": "CCN(CC)c1nc(C)c(c(NC(=S)Nc2ccc(Cl)cc2)n1)[N+](=O)[O-]"}, {"compound_id": 3438000, "pref_name": "5-((2,4-DIMETHOXYPHENYLAMINO)(8-(4-ISOPENTYLPHENYL)OCTYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "NAFGFEHJCQCMNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H48N2O6/c1-24(2)14-15-26-18-16-25(17-19-26)13-11-9-7-8-10-12-22-35-31(30-32(37)41-34(3,4)42-33(30)38)36-28-21-20-27(39-5)23-29(28)40-6/h16-21,23-24,35-36H,7-15,22H2,1-6H3", "smiles": "COc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)NCCCCCCCCc3ccc(CCC(C)C)cc3)c(OC)c1"}, {"compound_id": 3449895, "pref_name": "RAC-(E)-2-(2-((1-(2,4-DIMETHYLPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "JYKIGRHDTYTYBF-XQNSMLJCSA-N", "inchi": "InChI=1S/C21H26N2O3/c1-14-10-11-18(15(2)12-14)16(3)23-26-13-17-8-6-7-9-19(17)20(25-5)21(24)22-4/h6-12,20H,13H2,1-5H3,(H,22,24)/b23-16+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccc(C)cc2C"}, {"compound_id": 3197913, "pref_name": "METHYL 2,2,2-TRIFLUOROETHYL 4-(2-CHLOROPHENYL)-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "XBNFAKYRYKBSAO-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17ClF3NO4/c1-9-13(16(24)26-3)15(11-6-4-5-7-12(11)19)14(10(2)23-9)17(25)27-8-18(20,21)22/h4-7,15,23H,8H2,1-3H3", "smiles": "O=C(OC)C1=C(NC(=C(C(=O)OCC(F)(F)F)C1C=2C=CC=CC2Cl)C)C"}, {"compound_id": 3217638, "pref_name": "DIETHYL HYDROGEN PHOSPHATE", "inchikey": "UCQFCFPECQILOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)", "smiles": "CCOP(=O)(O)OCC"}, {"compound_id": 3429455, "pref_name": "DIPHYLLIN", "inchikey": "VMEJANRODATDOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3", "smiles": "COc1cc2c(O)c3COC(=O)c3c(c4ccc5OCOc5c4)c2cc1OC"}, {"compound_id": 3453728, "pref_name": "S(-)-2-(4-CHLOROPHENYL)-N-(5-HYDROXY-7-METHYL-2H-[1,2,4]THIADIAZOLO[2,3-A]PYRIMIDIN-2-YLIDENE)-3-METHYLBUTANAMIDE", "inchikey": "VEDFROIEGBQNOP-UXPDKRSESA-N", "inchi": "InChI=1S/C17H17ClN4O2S/c1-9(2)14(11-4-6-12(18)7-5-11)15(24)20-17-21-16-19-10(3)8-13(23)22(16)25-17/h4-9,14,23H,1-3H3/b20-17-/t14-/m0/s1", "smiles": "CC(C)[C@H](C(=O)\\N=C\\1/SN2C(=CC(=NC2=N1)C)O)c3ccc(Cl)cc3"}, {"compound_id": 3239548, "pref_name": "CDW17 ANTIGEN", "inchikey": "VOZHMDQUIRUFQW-AIRKALMMSA-N", "inchi": "InChI=1S/C48H91NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h29,31,36-39,41-48,50-52,54-58H,3-28,30,32-35H2,1-2H3,(H,49,53)/b31-29+/t36?,37?,38-,39-,41+,42+,43-,44-,45-,46+,47-,48?/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)C=CCCCCCCCCCCCCC"}, {"compound_id": 3255564, "pref_name": "1,3-BIS(2,-DIMETHYLPHENOXY)PROPAN-2-OL", "inchikey": "XDZJQSLWUBSVMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O3/c1-13-7-5-9-18(15(13)3)21-11-17(20)12-22-19-10-6-8-14(2)16(19)4/h5-10,17,20H,11-12H2,1-4H3", "smiles": "Cc1c(C)c(OCC(O)COc2cccc(C)c2C)ccc1"}, {"compound_id": 2319813, "pref_name": "BROMPHENIRAMINE", "inchikey": "ZDIGNSYAACHWNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3", "smiles": "CN(C)CCC(c1ccc(Br)cc1)c1ccccn1"}, {"compound_id": 3251392, "pref_name": "2-CHLORO-4-METHOXYPHENOL", "inchikey": "GNVRRKLFFYSLGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3", "smiles": "COc1ccc(O)c(Cl)c1"}, {"compound_id": 3233402, "pref_name": "OXAPADOL", "inchikey": "LCXASZQUGJCXBG-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N2O2/c1-2-6-12(7-3-1)17-16-18-14-8-4-5-9-15(14)19(16)10-13(21-17)11-20-17/h1-9,13H,10-11H2", "smiles": "N=1C=2C=CC=CC2N3C1C4(OCC(O4)C3)C=5C=CC=CC5"}, {"compound_id": 3445434, "pref_name": "3-(2-(3,5-DIMETHYL-1-PHENYL-1H-PYRAZOL-4-YL)-1-IODOVINYL)QUINOXALIN-2(1H)-ONE", "inchikey": "DZARPTOTPPDCGP-ATVHPVEESA-N", "inchi": "InChI=1S/C21H17IN4O/c1-13-16(14(2)26(25-13)15-8-4-3-5-9-15)12-17(22)20-21(27)24-19-11-7-6-10-18(19)23-20/h3-12H,1-2H3,(H,24,27)/b17-12-", "smiles": "Cc1nn(c(C)c1\\C=C(/I)\\C2=Nc3ccccc3NC2=O)c4ccccc4"}, {"compound_id": 3443635, "pref_name": "4-(6-METHOXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-7,7-DIMETHYL-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "KTLDVXKJWLMKIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O3S/c1-20(2)8-14-16(15(24)9-20)17(23-19(27)22-14)12-7-10-6-11(26-3)4-5-13(10)21-18(12)25/h4-7,17H,8-9H2,1-3H3,(H,21,25)(H2,22,23,27)", "smiles": "COc1ccc2NC(=O)C(=Cc2c1)C3NC(=S)NC4=C3C(=O)CC(C)(C)C4"}, {"compound_id": 3237859, "pref_name": "4-ACETYLNAPHTHALENE-1-CARBOXYLIC ACID", "inchikey": "DOCFRBZXXQJPBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c1-8(14)9-6-7-12(13(15)16)11-5-3-2-4-10(9)11/h2-7H,1H3,(H,15,16)", "smiles": "CC(=O)c1ccc(C(O)=O)c2ccccc12"}, {"compound_id": 3195173, "pref_name": "ALUMINIUM OXIDE / HYDROXIDE", "inchikey": "DGTWKHOKSKFICW-UHFFFAOYSA-N", "inchi": "InChI=1S/Al.2O", "smiles": "O=[Al]=O"}, {"compound_id": 3235638, "pref_name": "1,2-ETHANEDIAMINE, N,N,N',N'-TETRAETHYL-", "inchikey": "DIHKMUNUGQVFES-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3", "smiles": "CC[NH+](CC)CC[NH+](CC)CC"}, {"compound_id": 3198294, "pref_name": "2-METHYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID", "inchikey": "DCYCQZSHGUXYGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)", "smiles": "Cc1nc(C(=O)O)c([nH]1)C(=O)O"}, {"compound_id": 3254169, "pref_name": "CARBOXYLIC ACIDS, C6-8-NEO-", "inchikey": "HMMSZUQCCUWXRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)", "smiles": "CC(C)(C)CCC(O)=O"}, {"compound_id": 3241033, "pref_name": "2,4,5-T, N,N-DIMETHYLOLEYLAMINE SALT", "inchikey": "DCNHQNGFLVPROM-VAWYXSNFSA-N", "inchi": "InChI=1S/C20H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h11-12H,4-10,13-20H2,1-3H3/b12-11+", "smiles": "CCCCCCCC/C=C/CCCCCCCC[NH+](C)C.[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3211891, "pref_name": "3,4,5,6,7,8-HEXAHYDROAZULEN-1(2H)-ONE", "inchikey": "YOKZDALFYWMEHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c11-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H2", "smiles": "O=C1CCC2=C1CCCCC2"}, {"compound_id": 3444225, "pref_name": "(R)-TERT-BUTYL 3-(BENZYLTHIO)-1-OXO-1-(THIAZOL-2-YLAMINO)PROPAN-2-YLCARBAMATE", "inchikey": "JGFICOOTLQOISK-AWEZNQCLSA-N", "inchi": "InChI=1S/C18H23N3O3S2/c1-18(2,3)24-17(23)20-14(15(22)21-16-19-9-10-26-16)12-25-11-13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3,(H,20,23)(H,19,21,22)/t14-/m0/s1", "smiles": "CC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)Nc2nccs2"}, {"compound_id": 3225988, "pref_name": "1-PHENYL-2-BUTANONE", "inchikey": "GKDLTXYXODKDEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "smiles": "CCC(=O)CC1=CC=CC=C1"}, {"compound_id": 3204245, "pref_name": "BIS-[4-(1-PHENYL-ETHYL)-PHENYL]-AMINE", "inchikey": "BRWSDEFCJGIRLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N/c1-21(23-9-5-3-6-10-23)25-13-17-27(18-14-25)29-28-19-15-26(16-20-28)22(2)24-11-7-4-8-12-24/h3-22,29H,1-2H3", "smiles": "CC(C1=CC=CC=C1)C2=CC=C(C=C2)NC3=CC=C(C=C3)C(C)C4=CC=CC=C4"}, {"compound_id": 2324854, "pref_name": "INOBRODIB", "inchikey": "SKDNDJWEBPQKCS-CLHVYKLBSA-N", "inchi": "InChI=1S/C30H32F2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20-,22-,27-/m0/s1", "smiles": "CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1"}, {"compound_id": 3458235, "pref_name": "1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-METHOXY-PHENYL ESTER", "inchikey": "OUCFWBBFFZIKEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N3O3/c1-27-18-9-11-19(12-10-18)28-22(26)20-15-25(17-7-3-2-4-8-17)24-21(20)16-6-5-13-23-14-16/h2-15H,1H3", "smiles": "COc1ccc(OC(=O)c2cn(nc2c3cccnc3)c4ccccc4)cc1"}, {"compound_id": 3452637, "pref_name": "(Z)-3-(1-(1H-PYRROL-2-YL)PROPYLIDENE)-1-(3-(DIMETHYLAMINO)PROPYL)-5-FLUOROINDOLIN-2-ONE HYDROCHLORIDE", "inchikey": "KONTVVUBWQTDKI-HVENRQQKSA-N", "inchi": "InChI=1S/C20H24FN3O.ClH/c1-4-15(17-7-5-10-22-17)19-16-13-14(21)8-9-18(16)24(20(19)25)12-6-11-23(2)3;/h5,7-10,13,22H,4,6,11-12H2,1-3H3;1H/b19-15-;", "smiles": "Cl.CC\\C(=C/1\\C(=O)N(CCCN(C)C)c2ccc(F)cc12)\\c3ccc[nH]3"}, {"compound_id": 3243984, "pref_name": "4-CHLORO-2-FLUOROCINNAMIC ACID", "inchikey": "FVLPOWWRHAOKMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClFO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)", "smiles": "[O-]C(=O)/C=C/c1ccc(Cl)cc1F"}, {"compound_id": 3231214, "pref_name": "N-ACETYL-N-(4-OXO-2-THIOXO-5-THIAZOLIDINYL)ACETAMIDE", "inchikey": "ILYHJTNWSDVJNA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8N2O3S2/c1-3(10)9(4(2)11)6-5(12)8-7(13)14-6/h6H,1-2H3,(H,8,12,13)", "smiles": "O=C1NC(=S)SC1N(C(=O)C)C(=O)C"}, {"compound_id": 3442547, "pref_name": "ACETIC ACID 5-METHOXY-2-(5-PHENYL-4,5-DIHYDRO-ISOXAZOL-3-YL)-PHENYL ESTER", "inchikey": "HOOCFFKOUNMNCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO4/c1-12(20)22-18-10-14(21-2)8-9-15(18)16-11-17(23-19-16)13-6-4-3-5-7-13/h3-10,17H,11H2,1-2H3", "smiles": "COc1ccc(C2=NOC(C2)c3ccccc3)c(OC(=O)C)c1"}, {"compound_id": 3228018, "pref_name": "4-(2-BROMOETHYL)BENZOIC ACID", "inchikey": "BKMRWJWLBHHGCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)", "smiles": "OC(=O)c1ccc(CCBr)cc1"}, {"compound_id": 3210656, "pref_name": "ACETYLPYRUVIC ACID", "inchikey": "UNRQTHVKJQUDDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)", "smiles": "CC(=O)CC(=O)C(=O)O"}, {"compound_id": 3443241, "pref_name": "2-FLUORO-9-(3-METHOXYPROPYL)-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE", "inchikey": "WTUUZUMCAKTXQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24FN5O4/c1-26-7-5-6-25-14(22-15-17(21)23-19(20)24-18(15)25)10-11-8-12(27-2)16(29-4)13(9-11)28-3/h8-9H,5-7,10H2,1-4H3,(H2,21,23,24)", "smiles": "COCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)nc(F)nc13"}, {"compound_id": 3235868, "pref_name": "DISODIUM 5-[[5-[[4-CHLORO-6-ISOPROPOXY-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-1-ETHYL-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXOPYRIDINE-3-METHANESULPHONATE", "inchikey": "CQAKGLGNTVIXJZ-UHFFFAOYSA-L", "inchi": "InChI=1/C21H24ClN7O9S2.2Na/c1-5-29-17(30)13(9-39(32,33)34)11(4)16(18(29)31)28-27-14-8-12(6-7-15(14)40(35,36)37)23-20-24-19(22)25-21(26-20)38-10(2)3;;/h6-8,10,31H,5,9H2,1-4H3,(H,32,33,34)(H,35,36,37)(H,23,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C(=C(C(N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC=3N=C(Cl)N=C(N3)OC(C)C)=C(O)N1CC)C)CS(=O)(=O)[O-]"}, {"compound_id": 3230940, "pref_name": "AZASTENE", "inchikey": "AXLOCHLTNQDFFS-BELXDXCXSA-N", "inchi": "InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3/t15?,16-,17-,21?,22?,23-/m0/s1", "smiles": "C[C@]1(O)CC[C@H]2C3CC=C4C(C)(C)c5oncc5CC4(C)[C@H]3CCC12C"}, {"compound_id": 3449400, "pref_name": "7BETA-ISOPROPYL-1,10BETA-DIMETHYL-6,8,9-TRIHYDRO-NAPHTHALEN-3-ONE", "inchikey": "WWGLCDLYWNTMMZ-DOMZBBRYSA-N", "inchi": "InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)11(3)7-14(16)9-13(15)8-12/h7,9-10,12H,5-6,8H2,1-4H3/t12-,15+/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2(C)C(=CC(=O)C=C2C1)C"}, {"compound_id": 3259222, "pref_name": "1-NAPHTHALENESULFONIC ACID, 5-HYDROXY-4-(PHENYLAMINO)-", "inchikey": "JJOWOYSYGITZPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO4S/c18-14-8-4-7-12-15(22(19,20)21)10-9-13(16(12)14)17-11-5-2-1-3-6-11/h1-10,17-18H,(H,19,20,21)", "smiles": "Oc1cccc2c(ccc(Nc3ccccc3)c12)S(=O)(=O)O"}, {"compound_id": 3210579, "pref_name": "PYRETHRIN II", "inchikey": "VJFUPGQZSXIULQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3", "smiles": "COC(=O)C(C)=CC1C(C(=O)OC2CC(=O)C(CC=CC=C)=C2C)C1(C)C"}, {"compound_id": 3442522, "pref_name": "(3S,10R,13S,17R)-10,13-DIMETHYL-17-(6-METHYLHEPT-1-EN-2-YL)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL", "inchikey": "UYTUOBVSKUYFBB-IMGVKAADSA-N", "inchi": "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18,21-25,28H,3,6-8,10-17H2,1-2,4-5H3/t21-,22?,23+,24?,25?,26-,27+/m0/s1", "smiles": "CC(C)CCCC(=C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C"}, {"compound_id": 3196184, "pref_name": "6-AMINO-5-[[4-(BENZOYLAMINO)-2-[(P-TOLYL)SULPHONYL]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "MYYHYTZWDYIFAP-UHFFFAOYSA-N", "inchi": "InChI=1/C30H24N4O7S2/c1-18-7-11-22(12-8-18)42(37,38)27-16-21(32-30(36)19-5-3-2-4-6-19)10-14-25(27)33-34-29-24(31)13-9-20-15-23(43(39,40)41)17-26(35)28(20)29/h2-17,35H,31H2,1H3,(H,32,36)(H,39,40,41)", "smiles": "O=C(NC1=CC=C(N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)O)C(=C1)S(=O)(=O)C4=CC=C(C=C4)C)C=5C=CC=CC5"}, {"compound_id": 3449142, "pref_name": "1-(4-CHLOROPHENYL)-3-(5-(4-METHOXYPHENYLAMINO)-1,3,4-OXADIAZOL-2-YL)-6-METHYLPYRIDAZIN-4(1H)-ONE", "inchikey": "RPASNUFKQJLVNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClN5O3/c1-12-11-17(27)18(25-26(12)15-7-3-13(21)4-8-15)19-23-24-20(29-19)22-14-5-9-16(28-2)10-6-14/h3-11H,1-2H3,(H,22,24)", "smiles": "COc1ccc(Nc2oc(nn2)C3=NN(C(=CC3=O)C)c4ccc(Cl)cc4)cc1"}, {"compound_id": 3432894, "pref_name": "4-(4-HYDROXY-3-METHOXYBENZYLIDENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE ", "inchikey": "BKVIERAQXDUEEP-UDWIEESQSA-N", "inchi": "InChI=1S/C19H19N3O3/c1-13-18(20-12-14-9-10-16(23)17(11-14)25-3)19(24)22(21(13)2)15-7-5-4-6-8-15/h4-12,23H,1-3H3/b20-12+", "smiles": "COc1cc(\\C=N\\C2=C(C)N(C)N(C2=O)c3ccccc3)ccc1O"}, {"compound_id": 3235545, "pref_name": "2H-AZEPINE, 3,4,5,6-TETRAHYDRO-7-METHOXY-", "inchikey": "DNXIQMQGKSQHPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c1-9-7-5-3-2-4-6-8-7/h2-6H2,1H3", "smiles": "COC1=NCCCCC1"}, {"compound_id": 3232558, "pref_name": "6-AMINO-N-METHYLNAPHTHALENE-1-SULPHONAMIDE", "inchikey": "NBMZMEKMHLTRPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2S/c1-13-16(14,15)11-4-2-3-8-7-9(12)5-6-10(8)11/h2-7,13H,12H2,1H3", "smiles": "CNS(=O)(=O)c1c2ccc(N)cc2ccc1"}, {"compound_id": 3246337, "pref_name": "ETHALFLURALIN", "inchikey": "PTFJIKYUEPWBMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3", "smiles": "CCN(CC(=C)C)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 3451592, "pref_name": "1-((4-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)-1-HYDROXYCYCLOHEXYL)METHYL)-3-(2,6-DIMETHYLPHENYL)UREA", "inchikey": "WDIDDWLSMUEMMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34BrClN2O3/c1-20-4-3-5-21(2)28(20)34-29(35)33-19-30(36)14-12-22(13-15-30)16-24-17-25(31)8-11-27(24)37-18-23-6-9-26(32)10-7-23/h3-11,17,22,36H,12-16,18-19H2,1-2H3,(H2,33,34,35)", "smiles": "Cc1cccc(C)c1NC(=O)NCC2(O)CCC(Cc3cc(Br)ccc3OCc4ccc(Cl)cc4)CC2"}, {"compound_id": 3218463, "pref_name": "2-CHLORO-4-ISOCYANATOANISOLE", "inchikey": "XYRDQHNCDBDNSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO2/c1-12-8-3-2-6(10-5-11)4-7(8)9/h2-4H,1H3", "smiles": "COc1c(Cl)cc(cc1)N=C=O"}, {"compound_id": 3253649, "pref_name": "(1ALPHA,2BETA,5ALPHA)-2-METHYL-5-(1-METHYLVINYL)CYCLOHEXYL PROPIONATE", "inchikey": "HWOVQMSYUZIVEB-SRVKXCTJSA-N", "inchi": "InChI=1S/C13H22O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h10-12H,2,5-8H2,1,3-4H3/t10-,11+,12+/m0/s1", "smiles": "CCC(=O)OC1CC(CCC1C)C(=C)C"}, {"compound_id": 3198114, "pref_name": "3\u00df-HYDROXYPREGN-5-EN-20-ONE OXIME 3-ACETATE", "inchikey": "DGKAJFBWCOTIQA-RJJCNJEVSA-N", "inchi": "InChI=1/C23H35NO3/c1-14(24-26)19-7-8-20-18-6-5-16-13-17(27-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21,26H,6-13H2,1-4H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(C(=NO)C)CCC34)C2(C)CC1)C"}, {"compound_id": 2127473, "pref_name": "NALBUPHINE", "inchikey": "NETZHAKZCGBWSS-CEDHKZHLSA-N", "inchi": "InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1", "smiles": "Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314"}, {"compound_id": 3219108, "pref_name": "2-TERT-BUTYL-5-METHYLPHENOL", "inchikey": "XOUQAVYLRNOXDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3", "smiles": "Cc1ccc(c(O)c1)C(C)(C)C"}, {"compound_id": 3192848, "pref_name": "17\u00df-HYDROXYESTR-4-EN-3-ONE 17-(CYCLOHEXANECARBOXYLATE)", "inchikey": "AQMOXBCKEKPDRF-YNFNDHOQSA-N", "inchi": "InChI=1/C25H36O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h15-16,19-23H,2-14H2,1H3", "smiles": "O=C1C=C2CCC3C(CCC4(C)C(OC(=O)C5CCCCC5)CCC34)C2CC1"}, {"compound_id": 3449110, "pref_name": "10,11-EPOXY TREMETONE", "inchikey": "GZARMOBQFMOKEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3/c1-8(14)9-3-4-11-10(5-9)6-12(16-11)13(2)7-15-13/h3-5,12H,6-7H2,1-2H3", "smiles": "CC(=O)c1ccc2OC(Cc2c1)C3(C)CO3"}, {"compound_id": 3193370, "pref_name": "2-(1-OXOPROPYL)CYCLOPENTAN-1-ONE", "inchikey": "LYGKNTGKONXCRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O2/c1-2-7(9)6-4-3-5-8(6)10/h6H,2-5H2,1H3", "smiles": "O=C(CC)C1C(=O)CCC1"}, {"compound_id": 3208212, "pref_name": "DIHYDROXYDIPHENYL-PYRIDYL METHANE", "inchikey": "LJROKJGQSPMTKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H", "smiles": "Oc1ccc(cc1)C(c1ccc(O)cc1)c1ccccn1"}, {"compound_id": 2127732, "pref_name": "PELUBIPROFEN", "inchikey": "AUZUGWXLBGZUPP-GXDHUFHOSA-N", "inchi": "InChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+", "smiles": "CC(C(=O)O)c1ccc(/C=C2\\CCCCC2=O)cc1"}, {"compound_id": 3431548, "pref_name": "4-CHLORO-2-(3,4-DICHLOROPHENYLCARBAMOYL)PHENYL NONYLCARBAMATE ", "inchikey": "WYDSHIVHCUHMRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27Cl3N2O3/c1-2-3-4-5-6-7-8-13-27-23(30)31-21-12-9-16(24)14-18(21)22(29)28-17-10-11-19(25)20(26)15-17/h9-12,14-15H,2-8,13H2,1H3,(H,27,30)(H,28,29)", "smiles": "CCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)c(Cl)c2"}, {"compound_id": 3228397, "pref_name": "(ETHANE-1,2-DIYLBIS(OXY))BIS(ETHANE-2,1-DIYL) BIS(3-(3-(TERT-BUTYL)-4-HYDROXY-5-METHYLPHENYL)PROPANOATE)", "inchikey": "CPDSACLSEVDHOO-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOC(CCC1=CC(C)=C(O)C(C(C)(C)C)=C1)=O)CCC2=CC(C)=C(O)C(C(C)(C)C)=C2"}, {"compound_id": 3438262, "pref_name": "2-(N-4-PHENYLSULFONYL)-1,3,2-DIAZAPHOSPHORINANE-2-OXIDE", "inchikey": "ZDJPNEZJRQNXHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N4O3PS/c10-18(15,16)9-4-2-8(3-5-9)13-17(14)11-6-1-7-12-17/h2-5H,1,6-7H2,(H2,10,15,16)(H3,11,12,13,14)", "smiles": "NS(=O)(=O)c1ccc(NP2(=O)NCCCN2)cc1"}, {"compound_id": 3431877, "pref_name": "CIS-N-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)-2-FLUOROPHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "SKBWQUPLWQUWPH-KDURUIRLSA-N", "inchi": "InChI=1S/C29H31ClFN9O/c1-38-11-13-39(14-12-38)18-6-8-19(9-7-18)40-28-24(27(32)33-16-34-28)25(37-40)17-5-10-22(21(31)15-17)35-29-36-23-4-2-3-20(30)26(23)41-29/h2-5,10,15-16,18-19H,6-9,11-14H2,1H3,(H,35,36)(H2,32,33,34)/t18-,19+", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3nc(c4ccc(Nc5oc6c(Cl)cccc6n5)c(F)c4)c7c(N)ncnc37"}, {"compound_id": 3241860, "pref_name": "4,4-DIMETHOXYBUTANONE", "inchikey": "PJCCSZUMZMCWSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3", "smiles": "COC(CC(=O)C)OC"}, {"compound_id": 3237788, "pref_name": "NIMBIN", "inchikey": "NHOIBRJOQAYBJT-IMGVWCFESA-N", "inchi": "InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1", "smiles": "COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(C)=C23)C2=COC=C2)[C@H](OC(C)=O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC"}, {"compound_id": 3454766, "pref_name": "2,2-DIMETHYL-2H-CHROMENE-6-CARBALDEHYDE", "inchikey": "ZDSKIIMVDTYOLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O2/c1-12(2)6-5-10-7-9(8-13)3-4-11(10)14-12/h3-8H,1-2H3", "smiles": "CC1(C)Oc2ccc(C=O)cc2C=C1"}, {"compound_id": 3254590, "pref_name": "1-(2-CHLORO-6-FLUOROPHENYL)ACETONE", "inchikey": "HLPLFUDXBAYJTD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8ClFO/c1-6(12)5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3", "smiles": "O=C(C)CC=1C(F)=CC=CC1Cl"}, {"compound_id": 3199539, "pref_name": "N-METHYLBENZAMIDE", "inchikey": "NCCHARWOCKOHIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)", "smiles": "CNC(=O)c1ccccc1"}, {"compound_id": 3215882, "pref_name": "C14, 6 EO CARBOXYMETHYLATED ACID", "inchikey": "BQMHQTFLOAKCIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29-15-16-30-17-18-31-19-20-32-21-22-33-23-24-34-25-26(27)28/h2-25H2,1H3,(H,27,28)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCCCCCCCCCCCCC"}, {"compound_id": 3122876, "pref_name": "SEPIAPTERIN", "inchikey": "VPVOXUSPXFPWBN-VKHMYHEASA-N", "inchi": "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1", "smiles": "C[C@H](O)C(=O)C1=Nc2c([nH]c(N)nc2=O)NC1"}, {"compound_id": 3231719, "pref_name": "5-ETHYL-4-(ISOPROPYL)-2-(ISOPROPYLIDENE)-5-METHYLCYCLOHEXAN-1-ONE", "inchikey": "CLVSCAKIBKSJQX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h11,13H,7-9H2,1-6H3", "smiles": "O=C1C(=C(C)C)CC(C(C)C)C(C)(C1)CC"}, {"compound_id": 3246322, "pref_name": "C.I. PIGMENT RED 187", "inchikey": "VITGLXQQMBOIOD-QSWGGJQDSA-N", "inchi": "InChI=1S/C34H28ClN5O7/c1-45-27-13-10-20(33(43)37-21-11-8-18(9-12-21)32(36)42)15-26(27)39-40-30-22-7-5-4-6-19(22)14-23(31(30)41)34(44)38-25-16-24(35)28(46-2)17-29(25)47-3/h4-17,39H,1-3H3,(H2,36,42)(H,37,43)(H,38,44)/b40-30+", "smiles": "COc1ccc(cc1NN=C1C(=O)C(=Cc2ccccc12)C(=O)Nc1cc(Cl)c(OC)cc1OC)C(=O)Nc1ccc(cc1)C(N)=O"}, {"compound_id": 3226968, "pref_name": "5-[[[3-(FLUOROSULPHONYL)PHENYL]SULPHONYL]AMINO]-1-HYDROXYNAPHTHALENE-2-CARBONYL CHLORIDE", "inchikey": "CMXGBVKIUVFXRA-UHFFFAOYSA-N", "inchi": "InChI=1/C17H11ClFNO6S2/c18-17(22)14-8-7-12-13(16(14)21)5-2-6-15(12)20-28(25,26)11-4-1-3-10(9-11)27(19,23)24/h1-9,20-21H", "smiles": "O=C(Cl)C=1C=CC=2C(=CC=CC2C1O)NS(=O)(=O)C=3C=CC=C(C3)S(=O)(=O)F"}, {"compound_id": 3457103, "pref_name": "ETHYL 2-CYANO-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBOXYLATE", "inchikey": "GWTWIGWMAAEOAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O2S2/c1-4-14-9(13)10(7-11)15-5-8(6-16-10)12(2)3/h8H,4-6H2,1-3H3", "smiles": "CCOC(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3432486, "pref_name": "1-METHYL-N-(P-TOLYLCARBAMOTHIOYL)-1H-PYRAZOLE-4-CARBOXAMIDE ", "inchikey": "VNCFSZFNRCVTFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4OS/c1-9-3-5-11(6-4-9)15-13(19)16-12(18)10-7-14-17(2)8-10/h3-8H,1-2H3,(H2,15,16,18,19)", "smiles": "Cc1ccc(NC(=S)NC(=O)c2cnn(C)c2)cc1"}, {"compound_id": 3426917, "pref_name": "STYRENE", "inchikey": "PPBRXRYQALVLMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2", "smiles": "C=Cc1ccccc1"}, {"compound_id": 3248340, "pref_name": "1,3-DIMETHYL-5-[(1-METHYL-2-PYRROLIDINYLIDENE)ETHYLIDENE]-2-THIOXOIMIDAZOLIDINE-4-ONE", "inchikey": "SXRPCRZFBUCPSR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17N3OS/c1-13-8-4-5-9(13)6-7-10-11(16)15(3)12(17)14(10)2/h6-7H,4-5,8H2,1-3H3", "smiles": "O=C1C(=CC=C2N(C)CCC2)N(C(=S)N1C)C"}, {"compound_id": 2319062, "pref_name": "RO-24-7429", "inchikey": "LEAKQIXYSHIHCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)", "smiles": "CNC1=Nc2ccc(Cl)cc2C(c2ccc[nH]2)=NC1"}, {"compound_id": 3212211, "pref_name": "BIS(2-HYDROXYETHYL)(OCTADECA-9,12,15-TRIENOYL)AMMONIUM ACETATE", "inchikey": "UOPIYTYOADSLCY-UHFFFAOYSA-N", "inchi": "InChI=1/C22H39NO3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25;1-2(3)4/h3-4,6-7,9-10,24-25H,2,5,8,11-21H2,1H3;1H3,(H,3,4)", "smiles": "O=C(CCCCCCCC=CCC=CCC=CCC)[NH+](CCO)CCO.[O-]C(C)=O"}, {"compound_id": 3208847, "pref_name": "(Z)-3,4-DIMETHYLHEX-3-ENE", "inchikey": "XTUXVDJHGIEBAA-FPLPWBNLSA-N", "inchi": "InChI=1/C8H16/c1-5-7(3)8(4)6-2/h5-6H2,1-4H3", "smiles": "CCC(=C(C)/CC)C"}, {"compound_id": 3207948, "pref_name": "METHYL 3-CARBOXY-1,4-DIMETHYL-1H-PYRROLE-2-ACETATE", "inchikey": "CEDSJOYSTAOUQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4/c1-6-5-11(2)7(4-8(12)15-3)9(6)10(13)14/h5H,4H2,1-3H3,(H,13,14)", "smiles": "COC(=O)Cc1c(C(=O)O)c(C)cn1C"}, {"compound_id": 3196477, "pref_name": "(PIVALOYLOXY)METHYL (6R-TRANS)-7-AMINO-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE", "inchikey": "WYCUHWBZAWSQBN-KWQFWETISA-N", "inchi": "InChI=1/C14H20N2O5S/c1-7-5-22-11-8(15)10(17)16(11)9(7)12(18)20-6-21-13(19)14(2,3)4/h8,11H,5-6,15H2,1-4H3", "smiles": "CC1=C(N2[C@@H](SC1)[C@@H](N)C2=O)C(=O)OCOC(=O)C(C)(C)C"}, {"compound_id": 3250625, "pref_name": "NAPHTHYL DIHYDROGEN PHOSPHATE", "inchikey": "YNXICDMQCQPQEW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)", "smiles": "O=P(O)(O)OC1=CC=CC=2C=CC=CC12"}, {"compound_id": 3242680, "pref_name": "4-METHOXY-6-(2-NITRO-1-PROPENYL)-1,3-BENZODIOXOLE", "inchikey": "URIZGFKLZDNSIH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NO5/c1-7(12(13)14)3-8-4-9(15-2)11-10(5-8)16-6-17-11/h3-5H,6H2,1-2H3", "smiles": "O=[N+]([O-])C(=CC1=CC(OC)=C2OCOC2=C1)C"}, {"compound_id": 3457119, "pref_name": "4-CHLORO-1-METHYL-N-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "BDJOIAQIJGBVFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClF3N3O2/c1-26-17(16(20)11-25-26)18(27)24-10-12-2-6-14(7-3-12)28-15-8-4-13(5-9-15)19(21,22)23/h2-9,11H,10H2,1H3,(H,24,27)", "smiles": "Cn1ncc(Cl)c1C(=O)NCc2ccc(Oc3ccc(cc3)C(F)(F)F)cc2"}, {"compound_id": 3456575, "pref_name": "N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-(DIETHYLAMINO)BENZAMIDE", "inchikey": "GBWHTZXKBASFTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClN4OS/c1-3-24(4-2)16-8-6-5-7-15(16)17(25)21-19-23-22-18(26-19)13-9-11-14(20)12-10-13/h5-12H,3-4H2,1-2H3,(H,21,23,25)", "smiles": "CCN(CC)c1ccccc1C(=O)Nc2nnc(s2)c3ccc(Cl)cc3"}, {"compound_id": 3200455, "pref_name": "(E,E,E)-2,7-DIMETHYLOCTA-2,4,6-TRIENEDIAL", "inchikey": "AYODHZHFDRRQEZ-XDRNSHQHSA-N", "inchi": "InChI=1S/C10H12O2/c1-9(7-11)5-3-4-6-10(2)8-12/h3-8H,1-2H3/b4-3+,9-5-,10-6+", "smiles": "CC(C=O)=CC=CC=C(/C)C=O"}, {"compound_id": 3260373, "pref_name": "N-(2-CHLOROETHYL)PYRROLIDINE HYDROCHLORIDE", "inchikey": "FSNGFFWICFYWQC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12ClN.ClH/c7-3-6-8-4-1-2-5-8;/h1-6H2;1H", "smiles": "Cl.ClCCN1CCCC1"}, {"compound_id": 3458498, "pref_name": "(S)-METHYL 2-(3-(4-HYDROXYPHENYL)ACRYLAMIDO)-3-(1H-INDOL-3-YL)PROPANOATE", "inchikey": "KXANVARYXQCGJU-BLRBJFNZSA-N", "inchi": "InChI=1S/C21H20N2O4/c1-27-21(26)19(12-15-13-22-18-5-3-2-4-17(15)18)23-20(25)11-8-14-6-9-16(24)10-7-14/h2-11,13,19,22,24H,12H2,1H3,(H,23,25)/b11-8+/t19-/m0/s1", "smiles": "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)\\C=C\\c3ccc(O)cc3"}, {"compound_id": 3220455, "pref_name": "OCTACHLORODIBENZO-P-DIOXIN (1,2,3,4,6,7,8,9-O8CDD)", "inchikey": "FOIBFBMSLDGNHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10", "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl"}, {"compound_id": 3250958, "pref_name": "11BETA,21-DIHYDROXY-16BETA,17-(ISOPROPYLIDENEDIOXY)PREGNA-1,4-DIENE-3,20-DIONE 21-PIVALATE", "inchikey": "FAPMGCFSVXGXMO-YCWYSMAFSA-N", "inchi": "InChI=1S/C29H40O7/c1-25(2,3)24(33)34-15-21(32)29-22(35-26(4,5)36-29)13-19-18-9-8-16-12-17(30)10-11-27(16,6)23(18)20(31)14-28(19,29)7/h10-12,18-20,22-23,31H,8-9,13-15H2,1-7H3/t18-,19-,20-,22?,23+,27-,28-,29+/m0/s1", "smiles": "CC(C)(C)C(=O)OCC(=O)[C@@]12OC(C)(C)OC1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C"}, {"compound_id": 3207504, "pref_name": "[2-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]ETHYLAMINO]ETHYL]DIETHYLMETHYL CHLORIDE", "inchikey": "CBRFFWMEBAJTJO-UHFFFAOYSA-N", "inchi": "InChI=1/C22H28Cl2N4O2/c1-5-22(24,6-2)12-13-27(7-3)17-8-10-20(16(4)14-17)25-26-21-11-9-18(28(29)30)15-19(21)23/h8-11,14-15H,5-7,12-13H2,1-4H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2C)N(CC)CCC(Cl)(CC)CC)C(Cl)=C1"}, {"compound_id": 3450652, "pref_name": "N-[(TETRAHYDROFURAN-3-YL)METHYL]-5,6-DIHYDRO-4-METHYL-2-CYANOIMINOPIPERAZIN-3-ONE", "inchikey": "AGIXBXOWTIRXQT-RAXLEYEMSA-N", "inchi": "InChI=1S/C11H16N4O2/c1-14-3-4-15(6-9-2-5-17-7-9)10(11(14)16)13-8-12/h9H,2-7H2,1H3/b13-10-", "smiles": "CN1CCN(CC2CCOC2)\\C(=N/C#N)\\C1=O"}, {"compound_id": 3216635, "pref_name": "DIPOTASSIUM 1-OXO-3H-ISOBENZOFURAN-3,3-DIYLBIS(P-PHENYLENE) BIS(SULPHATE)", "inchikey": "MVIHXDVCXNPIAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O10S2/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27/h1-12H,(H,22,23,24)(H,25,26,27)", "smiles": "[K+].[K+].[O-][S](=O)(=O)Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O[S]([O-])(=O)=O)cc4"}, {"compound_id": 3247715, "pref_name": "CIS-TETRAHYDRO-3A,6A-DIMETHYLPENTALENE-2,5(1H,3H)-DIONE", "inchikey": "KGZWVKASYOPUET-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-9-3-7(11)5-10(9,2)6-8(12)4-9/h3-6H2,1-2H3/t9-,10+", "smiles": "CC12CC(=O)CC1(C)CC(=O)C2"}, {"compound_id": 3220527, "pref_name": "TRICYCLO[3.3.1.13.7]DEC-2-YLAMINE HYDROCHLORIDE", "inchikey": "QZWNXXINFABALM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5,11H2", "smiles": "[H+].[Cl-].NC1C2CC3CC(C2)CC1C3"}, {"compound_id": 3229421, "pref_name": "4-(METHOXYPHENYL)PENT-3-EN-2-ONE", "inchikey": "HFOIGEQWKQUTEW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O2/c1-9(8-10(2)13)11-6-4-5-7-12(11)14-3/h4-8H,1-3H3", "smiles": "O=C(C=C(C=1C=CC=CC1OC)C)C"}, {"compound_id": 2324895, "pref_name": "HTL-0022562", "inchikey": "LIPVCPUZWNTQHV-SAIUNTKASA-N", "inchi": "InChI=1S/C40H49N11O5/c1-26-21-28(22-29-25-44-48-34(26)29)24-32(46-38(54)51-15-8-40(9-16-51)31-3-2-10-43-35(31)47-39(55)56-40)36(52)45-33(23-27-4-11-41-12-5-27)37(53)50-19-17-49(18-20-50)30-6-13-42-14-7-30/h2-3,6-7,10,13-14,21-22,25,27,32-33,41H,4-5,8-9,11-12,15-20,23-24H2,1H3,(H,44,48)(H,45,52)(H,46,54)(H,43,47,55)/t32-,33+/m1/s1", "smiles": "Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12"}, {"compound_id": 3220294, "pref_name": "3-(CYCLOPROPYLCARBONYL)-1,2,3,4,5,6-HEXAHYDRO-6,11-DIMETHYL-2,6-METHANO-3-BENZAZOCIN-8-OL", "inchikey": "IMYFCLLEKFFDDC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23NO2/c1-11-16-9-13-5-6-14(20)10-15(13)18(11,2)7-8-19(16)17(21)12-3-4-12/h5-6,10-12,16,20H,3-4,7-9H2,1-2H3", "smiles": "O=C(N1CCC2(C3=CC(O)=CC=C3CC1C2C)C)C4CC4"}, {"compound_id": 3459148, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-CINNAMOYLPHENYL)ACETAMIDE", "inchikey": "WXHSJTRBWIDWSK-XNTDXEJSSA-N", "inchi": "InChI=1S/C24H19N3O2S/c28-22(15-10-17-6-2-1-3-7-17)18-11-13-19(14-12-18)25-23(29)16-30-24-26-20-8-4-5-9-21(20)27-24/h1-15H,16H2,(H,25,29)(H,26,27)/b15-10+", "smiles": "O=C(CSc1nc2ccccc2[nH]1)Nc3ccc(cc3)C(=O)\\C=C\\c4ccccc4"}, {"compound_id": 3447593, "pref_name": "1-(1H-PYRROL-2-YL)UNDECANE-1,3-DIONE", "inchikey": "GJYXHBUMEDVEOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c1-2-3-4-5-6-7-9-13(17)12-15(18)14-10-8-11-16-14/h8,10-11,16H,2-7,9,12H2,1H3", "smiles": "CCCCCCCCC(=O)CC(=O)c1ccc[nH]1"}, {"compound_id": 3254781, "pref_name": "1-(3-((AMINOCARBONYL)OXY)PROPYL)-5-CHLORO-1,3-DIHYDRO-2H-BENZIMIDAZOLE-2-ONE", "inchikey": "YTVJAXFMGJKLOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClN3O3/c12-7-2-3-9-8(6-7)14-11(17)15(9)4-1-5-18-10(13)16/h2-3,6H,1,4-5H2,(H2,13,16)(H,14,17)", "smiles": "NC(=O)OCCCn1c(=O)[nH]c2c1ccc(Cl)c2"}, {"compound_id": 3226247, "pref_name": "SPIRODICLOFEN-ENOL (AE 1344098)", "inchikey": "KIKARNYYJSEROI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2", "smiles": "OC1=C(C(=O)OC11CCCCC1)c1ccc(Cl)cc1Cl"}, {"compound_id": 3447491, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-N-(4-TERT-BUTYLPHENYL)-1-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "KIICPHOQXOZFMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22F3N3O2/c1-21(2,3)14-8-10-16(11-9-14)26-19(29)18-13-28(4)27-20(18)30-17-7-5-6-15(12-17)22(23,24)25/h5-13H,1-4H3,(H,26,29)", "smiles": "Cn1cc(C(=O)Nc2ccc(cc2)C(C)(C)C)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3226175, "pref_name": "2,5,8-TRIOXANONANE-3,4,6,7-TETRONE", "inchikey": "JKFKZGGSAYSSBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O7/c1-11-3(7)5(9)13-6(10)4(8)12-2/h1-2H3", "smiles": "COC(=O)C(=O)OC(=O)C(=O)OC"}, {"compound_id": 3225772, "pref_name": "TRIMETHYLSILYL PERFLUOROBUTANESULFONATE", "inchikey": "XMIPIKYUVSCYKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9F9O3SSi/c1-21(2,3)19-20(17,18)7(15,16)5(10,11)4(8,9)6(12,13)14/h1-3H3", "smiles": "C[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3235989, "pref_name": "2-AMINOPHENYLARSONIC ACID", "inchikey": "LQCOCUQCZYAYQK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)", "smiles": "Nc1ccccc1[As](=O)(O)O"}, {"compound_id": 3235358, "pref_name": "N-DESMETHYLCLOBAZAM", "inchikey": "RRTVVRIFVKKTJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)", "smiles": "Clc1ccc2NC(=O)CC(=O)N(c3ccccc3)c2c1"}, {"compound_id": 3449902, "pref_name": "RAC-(E)-METHYL N-2-(1-METHOXY-2-(METHYLAMINO)-2-OXOETHYL)BENZYLOXY-4-(TRIFLUOROMETHYL)BENZIMIDOTHIOATE", "inchikey": "QVDFEDGUGGXCMI-NCELDCMTSA-N", "inchi": "InChI=1S/C20H21F3N2O3S/c1-24-18(26)17(27-2)16-7-5-4-6-14(16)12-28-25-19(29-3)13-8-10-15(11-9-13)20(21,22)23/h4-11,17H,12H2,1-3H3,(H,24,26)/b25-19+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(\\SC)/c2ccc(cc2)C(F)(F)F"}, {"compound_id": 3232570, "pref_name": "BIS(2-PROPYLOCTYL) PHTHALATE", "inchikey": "OZOBAHCROJBFKA-UHFFFAOYSA-N", "inchi": "InChI=1/C30H50O4/c1-5-9-11-13-19-25(17-7-3)23-33-29(31)27-21-15-16-22-28(27)30(32)34-24-26(18-8-4)20-14-12-10-6-2/h15-16,21-22,25-26H,5-14,17-20,23-24H2,1-4H3", "smiles": "O=C(OCC(CCC)CCCCCC)C=1C=CC=CC1C(=O)OCC(CCC)CCCCCC"}, {"compound_id": 3241933, "pref_name": "BENZYL (4-BROMO-3-FLUOROPHENYL)CARBAMATE", "inchikey": "UPTMRBYILBFUPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrFNO2/c15-12-7-6-11(8-13(12)16)17-14(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)", "smiles": "Fc1cc(NC(=O)OCc2ccccc2)ccc1Br"}, {"compound_id": 3208326, "pref_name": "2-(2,5-DIHYDRO-3,4-DIMETHYL-2,5-DIOXO-1H-PYRROL-1-YL)ETHYL METHACRYLATE", "inchikey": "MTFZCGPANOZASK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15NO4/c1-7(2)12(16)17-6-5-13-10(14)8(3)9(4)11(13)15/h1,5-6H2,2-4H3", "smiles": "O=C(OCCN1C(=O)C(=C(C1=O)C)C)C(=C)C"}, {"compound_id": 3195115, "pref_name": "5,6,7,7A-TETRAHYDRO-4,4,7A-TRIMETHYLBENZOFURAN-2(4H)-ONE", "inchikey": "IMKHDCBNRDRUEB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3", "smiles": "O=C1OC2(C(=C1)C(C)(C)CCC2)C"}, {"compound_id": 3210695, "pref_name": "SODIUM 3-[(8-AMINO-2-HYDROXY-1-NAPHTHYL)AZO]-5-CHLORO-2-HYDROXYBENZENESULPHONATE", "inchikey": "YVVUVABCSJJVEP-UHFFFAOYSA-M", "inchi": "InChI=1/C16H12ClN3O5S.Na/c17-9-6-11(16(22)13(7-9)26(23,24)25)19-20-15-12(21)5-4-8-2-1-3-10(18)14(8)15;/h1-7,21-22H,18H2,(H,23,24,25);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=C(Cl)C=C(N=NC2=C(O)C=CC=3C=CC=C(N)C32)C1O"}, {"compound_id": 3256648, "pref_name": "2,2-DIPHENYLCYCLOPROPANECARBONITRILE", "inchikey": "DHLFXGMJDRNWME-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N/c17-12-15-11-16(15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2", "smiles": "N#CC1CC1(C=2C=CC=CC2)C=3C=CC=CC3"}, {"compound_id": 3225483, "pref_name": "METHYL (2-NITRO-4-TRIFLUOROBENZYL)ACETATE", "inchikey": "WFQOIJIXNFOYCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8F3NO4/c1-18-9(15)4-6-2-3-7(10(11,12)13)5-8(6)14(16)17/h2-3,5H,4H2,1H3", "smiles": "COC(=O)Cc1ccc(cc1[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3441658, "pref_name": "4-ETHYL-BENZENESULFONIC ACID 4-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER", "inchikey": "JPYOGUSROBQWLG-FPGQYOCASA-N", "inchi": "InChI=1S/C37H35ClO11S/c1-5-21-8-12-25(13-9-21)50(40,41)49-24-10-6-22(7-11-24)18-45-34-27-17-30-29(47-20-48-30)16-26(27)33(37(38)28(34)19-46-36(37)39)23-14-31(42-2)35(44-4)32(15-23)43-3/h6-17,28,33-34H,5,18-20H2,1-4H3/t28-,33-,34+,37-/m1/s1", "smiles": "CCc1ccc(cc1)S(=O)(=O)Oc2ccc(CO[C@@H]3[C@H]4COC(=O)[C@]4(Cl)[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)cc2"}, {"compound_id": 3251326, "pref_name": "3-CHLORO-2-SULPHOPROPIONIC ACID", "inchikey": "XMHUEFKKTZWDNM-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5ClO5S/c4-1-2(3(5)6)10(7,8)9/h2H,1H2,(H,5,6)(H,7,8,9)", "smiles": "O=C(O)C(CCl)S(=O)(=O)O"}, {"compound_id": 3199497, "pref_name": "2,3,4',5-TETRACHLOROBIPHENYL", "inchikey": "CITMYAMXIZQCJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(15)12(10)16/h1-6H", "smiles": "ClC1=CC=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1"}, {"compound_id": 3443237, "pref_name": "1-CYCLOPROPYL-7-(4-METHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "XHRMZUHUGOIRKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O3/c1-19-6-8-20(9-7-19)13-4-5-14-16(10-13)21(12-2-3-12)11-15(17(14)22)18(23)24/h4-5,10-12H,2-3,6-9H2,1H3,(H,23,24)", "smiles": "CN1CCN(CC1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O"}, {"compound_id": 3427499, "pref_name": "1-(4-CYANO-PHENYL)-3-[2-(2,6-DIFLUORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA ", "inchikey": "RTEGBQVKZOBFNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12F2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)", "smiles": "Fc1cccc(F)c1CC(=N)\\N=C(/S)\\Nc2ccc(cc2)C#N"}, {"compound_id": 3220270, "pref_name": "2-[[4-(TERT-BUTYL)CHLOROPHENYL]METHYLENE]-4-CHLOROBUTYRALDEHYDE", "inchikey": "HDVACZKUDFXXJL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18Cl2O/c1-15(2,3)13-5-4-12(14(17)9-13)8-11(10-18)6-7-16/h4-5,8-10H,6-7H2,1-3H3", "smiles": "O=CC(=CC1=CC=C(C=C1Cl)C(C)(C)C)CCCl"}, {"compound_id": 3453180, "pref_name": "3BETA-HYDROXY-URS-12-EN-28-METHYL ACETOACETATE", "inchikey": "XIHMPCMESUXEIB-XHVSEXIISA-N", "inchi": "InChI=1S/C33H52O5/c1-20-11-16-33(28(36)38-19-26(35)37-8)18-17-31(6)22(27(33)21(20)2)9-10-24-30(5)14-13-25(34)29(3,4)23(30)12-15-32(24,31)7/h9,20-21,23-25,27,34H,10-19H2,1-8H3/t20-,21+,23+,24-,25+,27+,30+,31-,32-,33+/m1/s1", "smiles": "COC(=O)COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2"}, {"compound_id": 2124685, "pref_name": "MINOXIDIL", "inchikey": "ZFMITUMMTDLWHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)", "smiles": "Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]"}, {"compound_id": 3455110, "pref_name": "S-4-TERT-BUTYLBENZYL 2-METHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOTHIOATE", "inchikey": "RLQLEQGVJJYLFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2OS/c1-19(2,3)14-10-8-13(9-11-14)12-23-18(22)17-15-6-5-7-16(15)20-21(17)4/h8-11H,5-7,12H2,1-4H3", "smiles": "Cn1nc2CCCc2c1C(=O)SCc3ccc(cc3)C(C)(C)C"}, {"compound_id": 3216026, "pref_name": "4-[(TRIMETHYLSILYL)OXY]PENT-3-EN-2-ONE", "inchikey": "FBADCSUQBLLAHW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2Si/c1-7(9)6-8(2)10-11(3,4)5/h6H,1-5H3", "smiles": "O=C(C=C(O[Si](C)(C)C)C)C"}, {"compound_id": 3195467, "pref_name": "2-PROPANONE, 1-HYDROXY-3-(PHOSPHONOOXY)-", "inchikey": "GNGACRATGGDKBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)", "smiles": "OCC(=O)COP(=O)(O)O"}, {"compound_id": 3455392, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-1,6-DIMETHYL-1H-IMIDAZO[1,2-A]IMIDAZOLE-5-SULFONAMIDE", "inchikey": "DYCRSVZRCHWXSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N7O5S/c1-8-11(21-6-5-20(2)14(21)15-8)27(23,24)19-13(22)18-12-16-9(25-3)7-10(17-12)26-4/h5-7H,1-4H3,(H2,16,17,18,19,22)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C)nc3n(C)ccn23)n1"}, {"compound_id": 3249901, "pref_name": "BUTOXYCAINE", "inchikey": "QNIUOGIMJWORNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3/c1-4-7-13-20-16-10-8-15(9-11-16)17(19)21-14-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3", "smiles": "CCCCOc1ccc(cc1)C(=O)OCCN(CC)CC"}, {"compound_id": 3212867, "pref_name": "4,5-DIETHYL-2-PROPYL-1,2,4-TRIAZOL-3-ONE", "inchikey": "SLLRYCOTOHVHSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17N3O/c1-4-7-12-9(13)11(6-3)8(5-2)10-12/h4-7H2,1-3H3", "smiles": "CCCn1c(=O)n(CC)c(CC)n1"}, {"compound_id": 3245111, "pref_name": "2-[2-CYCLOPENTYL-4-(1,1-DIMETHYLETHYL)PHENOXY]PROPIONIC ACID", "inchikey": "IIBQTSAECXHWKN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H26O3/c1-12(17(19)20)21-16-10-9-14(18(2,3)4)11-15(16)13-7-5-6-8-13/h9-13H,5-8H2,1-4H3,(H,19,20)", "smiles": "O=C(O)C(OC1=CC=C(C=C1C2CCCC2)C(C)(C)C)C"}, {"compound_id": 3428910, "pref_name": "3-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-1,1-DIMETHYL-UREA ", "inchikey": "OAYNHJSSNMIWAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31N7O2/c1-4-5-8-22-16-15-21(17-28-27(36)33(2)3)26(35)34(22)18-19-11-13-20(14-12-19)23-9-6-7-10-24(23)25-29-31-32-30-25/h6-7,9-16H,4-5,8,17-18H2,1-3H3,(H,28,36)(H,29,30,31,32)", "smiles": "CCCCC1=CC=C(CNC(=O)N(C)C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3260085, "pref_name": "1-PROPYNE", "inchikey": "MWWATHDPGQKSAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4/c1-3-2/h1H,2H3", "smiles": "CC#C"}, {"compound_id": 3204783, "pref_name": "3-FLUORO-O-XYLENE", "inchikey": "AWLDSXJCQWTJPC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9F/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3", "smiles": "FC1=CC=CC(=C1C)C"}, {"compound_id": 3455249, "pref_name": "3-MESITYL-4-(4-METHOXYBENZOYL)-1-OXASPIRO[4.4]NON-3-EN-2-ONE", "inchikey": "ZKVINIRLQSAJFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26O4/c1-15-13-16(2)20(17(3)14-15)21-22(25(29-24(21)27)11-5-6-12-25)23(26)18-7-9-19(28-4)10-8-18/h7-10,13-14H,5-6,11-12H2,1-4H3", "smiles": "COc1ccc(cc1)C(=O)C2=C(C(=O)OC23CCCC3)c4c(C)cc(C)cc4C"}, {"compound_id": 3122975, "pref_name": "TMC 310911", "inchikey": "JQUNFHFWXCXPRK-AMMMHQJVSA-N", "inchi": "InChI=1S/C38H53N5O7S2/c1-25(2)22-43(23-33(44)32(20-26-8-4-3-5-9-26)41-38(45)50-34-24-49-36-30(34)16-19-48-36)52(46,47)29-12-13-31-35(21-29)51-37(40-31)39-27-14-17-42(18-15-27)28-10-6-7-11-28/h3-5,8-9,12-13,21,25,27-28,30,32-34,36,44H,6-7,10-11,14-20,22-24H2,1-2H3,(H,39,40)(H,41,45)/t30-,32-,33+,34-,36+/m0/s1", "smiles": "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2nc(NC3CCN(C4CCCC4)CC3)sc2c1"}, {"compound_id": 3217190, "pref_name": "BIS(3-AMINOPROPYL)OCTYLAMINE", "inchikey": "INAQHJUDGSEXDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H33N3/c1-2-3-4-5-6-7-12-17(13-8-10-15)14-9-11-16/h2-16H2,1H3", "smiles": "CCCCCCCCN(CCCN)CCCN"}, {"compound_id": 3226084, "pref_name": "BENZOIC ACID, 4-(DIMETHYLAMINO)-", "inchikey": "YDIYEOMDOWUDTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)", "smiles": "CN(C)c1ccc(cc1)C(=O)O"}, {"compound_id": 3195501, "pref_name": "(S)-3,7-DIMETHYLOCT-6-ENYL ISOVALERATE", "inchikey": "WZTNQQJXPYEGAF-AWEZNQCLSA-N", "inchi": "InChI=1/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3", "smiles": "CC(C)CC(=O)OCC[C@@H](C)CCC=C(C)C"}, {"compound_id": 3443774, "pref_name": "4-(2-PHENOXYPHENYL)-1-((PYRIDIN-4-YL)METHYLENE)SEMICARBAZIDE", "inchikey": "CQMVMFADYCEJLV-KGENOOAVSA-N", "inchi": "InChI=1S/C19H16N4O2/c24-19(23-21-14-15-10-12-20-13-11-15)22-17-8-4-5-9-18(17)25-16-6-2-1-3-7-16/h1-14H,(H2,22,23,24)/b21-14+", "smiles": "O=C(N\\N=C\\c1ccncc1)Nc2ccccc2Oc3ccccc3"}, {"compound_id": 3220041, "pref_name": "DIETHYLMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]PROPYL]AMMONIUM CHLORIDE", "inchikey": "HKPRSSWULXYHGA-UHFFFAOYSA-M", "inchi": "InChI=1/C12H24NO2.ClH/c1-7-13(6,8-2)9-11(5)15-12(14)10(3)4;/h11H,3,7-9H2,1-2,4-6H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OC(C)C[N+](C)(CC)CC)C(=C)C"}, {"compound_id": 3430591, "pref_name": "1-HYDROXYANTHRAQUINONE", "inchikey": "BTLXPCBPYBNQNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H", "smiles": "Oc1cccc2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3211230, "pref_name": "PROPANEDIOIC ACID, (2-METHYLPROPYL)-, DIMETHYL ESTER", "inchikey": "GAZFDPSEEIVCEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-6(2)5-7(8(10)12-3)9(11)13-4/h6-7H,5H2,1-4H3", "smiles": "COC(=O)C(CC(C)C)C(=O)OC"}, {"compound_id": 2126254, "pref_name": "CIMETROPIUM BROMIDE", "inchikey": "WDURTRGFUGAJHA-GSWUYBTGSA-M", "inchi": "InChI=1S/C21H28NO4.BrH/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14;/h2-6,13,15-20,23H,7-12H2,1H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1", "smiles": "C[N+]1(CC2CC2)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]"}, {"compound_id": 3232624, "pref_name": "PIROZADIL", "inchikey": "DIIBXMIIOQXTHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29NO10/c1-31-20-10-16(11-21(32-2)24(20)35-5)26(29)37-14-18-8-7-9-19(28-18)15-38-27(30)17-12-22(33-3)25(36-6)23(13-17)34-4/h7-13H,14-15H2,1-6H3", "smiles": "COc1cc(cc(OC)c1OC)C(=O)OCc1cccc(COC(=O)c2cc(OC)c(OC)c(OC)c2)n1"}, {"compound_id": 3195156, "pref_name": "4-(4-FLUOROPHENYL)-A-METHYLPIPERAZINE-1-PROPYLAMINE", "inchikey": "ZBVOLUTWLMZUGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22FN3/c1-12(16)6-7-17-8-10-18(11-9-17)14-4-2-13(15)3-5-14/h2-5,12H,6-11,16H2,1H3", "smiles": "CC(N)CCN1CCN(CC1)c2ccc(F)cc2"}, {"compound_id": 3201158, "pref_name": "1-CYCLOHEXYLPROPAN-1-ONE", "inchikey": "AMHOPTNGSNYSBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-2-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3", "smiles": "CCC(=O)C1CCCCC1"}, {"compound_id": 3219629, "pref_name": "6-THIOGUANOSIN", "inchikey": "OTDJAMXESTUWLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)", "smiles": "Nc1nc(=S)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1"}, {"compound_id": 3451327, "pref_name": "1-(5-(4-(2,5-DIMETHYL-1H-PYRROL-1-YL)PHENYL)-2-(4-HYDROXYPHENYL)-1,3,4-OXADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "DFIULZPDNBARON-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O3/c1-14-4-5-15(2)24(14)19-10-6-17(7-11-19)21-23-25(16(3)26)22(28-21)18-8-12-20(27)13-9-18/h4-13,22,27H,1-3H3", "smiles": "CC(=O)N1N=C(OC1c2ccc(O)cc2)c3ccc(cc3)n4c(C)ccc4C"}, {"compound_id": 2128533, "pref_name": "TRIBUTYRIN", "inchikey": "UYXTWWCETRIEDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3", "smiles": "CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC"}, {"compound_id": 3222001, "pref_name": "3-AMINO-2,4,6-TRIIODOBENZOIC ACID", "inchikey": "QMQFFHSJUJDRPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)", "smiles": "Nc1c(I)c(C(=O)[O-])c(I)cc1I"}, {"compound_id": 3220422, "pref_name": "SODIUM 6-AMINO-5-[[2-[[3-[[4-(TERT-BUTYL)PHENOXY]SULPHONYL]PHENYL]SULPHONYL]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "PACQBVQOTIYEDA-UHFFFAOYSA-M", "inchi": "InChI=1/C32H29N3O9S3.Na/c1-32(2,3)21-12-14-22(15-13-21)44-47(42,43)24-8-6-7-23(18-24)45(37,38)29-10-5-4-9-27(29)34-35-31-26(33)16-11-20-17-25(46(39,40)41)19-28(36)30(20)31;/h4-19,36H,33H2,1-3H3,(H,39,40,41);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC=3C=CC=CC3S(=O)(=O)C=4C=CC=C(C4)S(=O)(=O)OC5=CC=C(C=C5)C(C)(C)C)=C1"}, {"compound_id": 3238025, "pref_name": "(R)-5-(HYDROXYMETHYL)-3-(4-HYDROXYPHENYL)OXAZOLIDIN-2-ONE", "inchikey": "WVULNOZIAYBGLE-SECBINFHSA-N", "inchi": "InChI=1/C10H11NO4/c12-6-9-5-11(10(14)15-9)7-1-3-8(13)4-2-7/h1-4,9,12-13H,5-6H2", "smiles": "O=C1OC(CO)CN1C2=CC=C(O)C=C2"}, {"compound_id": 2130844, "pref_name": "VERICIGUAT", "inchikey": "QZFHIXARHDBPBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)", "smiles": "COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N"}, {"compound_id": 3223366, "pref_name": "ACRIDINO[2,1,9,8-KLMNA]ACRIDINE", "inchikey": "QJFHKSYOIDHBGD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H10N2/c1-3-11-7-9-16-19-17(11)13(5-1)21-15-10-8-12-4-2-6-14(22-16)18(12)20(15)19/h1-10H", "smiles": "N=1C2=CC=CC=3C=CC4=NC=5C=CC=C6C=CC1C(C56)=C4C23"}, {"compound_id": 3241209, "pref_name": "2-[3-(2-CHLOROPHENYL)PROPYL]PYRIDINE", "inchikey": "JCXMZCZNFXDTRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN/c15-14-10-2-1-6-12(14)7-5-9-13-8-3-4-11-16-13/h1-4,6,8,10-11H,5,7,9H2", "smiles": "Clc1c(CCCc2ncccc2)cccc1"}, {"compound_id": 3204182, "pref_name": "4-[2-(4-HYDROXYPHENYL)SULFINYLETHYL]-1,2-DIPHENYLPYRAZOLIDINE-3,5-DIONE", "inchikey": "SAVSPYPVPBCSAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O4S/c26-19-11-13-20(14-12-19)30(29)16-15-21-22(27)24(17-7-3-1-4-8-17)25(23(21)28)18-9-5-2-6-10-18/h1-14,21,26H,15-16H2", "smiles": "c1ccc(cc1)N1C(=O)C(CCS(=O)c2ccc(cc2)O)C(=O)N1c1ccccc1"}, {"compound_id": 3217986, "pref_name": "PHENOL, 2-(BROMOMETHYL)-4-NITRO-", "inchikey": "KFDPCYZHENQOBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2", "smiles": "Oc1c(CBr)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3233979, "pref_name": "TERT-BUTYL 3-(6-AMINO-3-METHYLPYRIDIN-2-YL)BENZOATE", "inchikey": "RZGNTHQZYZRDDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O2/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4/h5-10H,1-4H3,(H2,18,19)", "smiles": "Cc1ccc(N)nc1-c1cccc(c1)C(=O)OC(C)(C)C"}, {"compound_id": 3199220, "pref_name": "1,4-BENZENEDIAMINE, 2,5-DIMETHOXY-N,N-DIMETHYL-", "inchikey": "STJUHIUVWHDFMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O2/c1-12(2)8-6-9(13-3)7(11)5-10(8)14-4/h5-6H,11H2,1-4H3", "smiles": "COc1cc(N)c(OC)cc1N(C)C"}, {"compound_id": 3428809, "pref_name": "NEOSOLANIOL", "inchikey": "TVZHDVCTOCZDNE-WVJYZQHISA-N", "inchi": "InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19-/m0/s1", "smiles": "CC(=O)OC[C@]12C[C@H](O)C(=C[C@H]1O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@]2(C)[C@]34CO4)C"}, {"compound_id": 3219917, "pref_name": "[6R-[6A,7\u00df(R*)]]-3-(ACETOXYMETHYL)-7-[AMINO(4-HYDROXYPHENYL)ACETAMIDO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "FALSWZNHFGSOHY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H19N3O7S/c1-8(22)28-6-10-7-29-17-13(16(25)21(17)14(10)18(26)27)20-15(24)12(19)9-2-4-11(23)5-3-9/h2-5,12-13,17,23H,6-7,19H2,1H3,(H,20,24)(H,26,27)", "smiles": "O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)C(N)C3=CC=C(O)C=C3"}, {"compound_id": 3246831, "pref_name": "ACETIC ACID, 2,2',2'',2'''-[1,2-ETHANEDIYLIDENETETRAKIS(THIO)]TETRAKIS-", "inchikey": "AWLPPBSWOMXWGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)", "smiles": "OC(=O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O"}, {"compound_id": 3258712, "pref_name": "8-QUINOLINOL, ACETATE (ESTER)", "inchikey": "MZPCTRNDYNHZQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO2/c1-8(13)14-10-6-2-4-9-5-3-7-12-11(9)10/h2-7H,1H3", "smiles": "CC(=O)Oc1cccc2c1nccc2"}, {"compound_id": 3221813, "pref_name": "6-METHYLTHIOGUANINE", "inchikey": "YEGKYFQLKYGHAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)", "smiles": "CSc1nc(N)nc2nc[nH]c12"}, {"compound_id": 3256504, "pref_name": "CANDICINE", "inchikey": "PTOJXIKSKSASRB-UHFFFAOYSA-O", "inchi": "InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1", "smiles": "C[N+](C)(C)CCC1=CC=C(C=C1)O"}, {"compound_id": 3446396, "pref_name": "ETHYL 2-(5-(3-NITROBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "ZGBCAURKAZIOGO-XFFZJAGNSA-N", "inchi": "InChI=1S/C14H12N2O6S/c1-2-22-12(17)8-15-13(18)11(23-14(15)19)7-9-4-3-5-10(6-9)16(20)21/h3-7H,2,8H2,1H3/b11-7-", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C/c2cccc(c2)[N+](=O)[O-])\\C1=O"}, {"compound_id": 3199396, "pref_name": "N,N-DIMETHYLANILINE N-OXIDE", "inchikey": "LKQUDAOAMBKKQW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3", "smiles": "[O-][N+](C=1C=CC=CC1)(C)C"}, {"compound_id": 2126444, "pref_name": "DEXKETOPROFEN", "inchikey": "DKYWVDODHFEZIM-NSHDSACASA-N", "inchi": "InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1", "smiles": "C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1"}, {"compound_id": 3255403, "pref_name": "3-ETHOXY-1-PROPANOL", "inchikey": "XHMWPVBQGARKQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3", "smiles": "CCOCCCO"}, {"compound_id": 3222385, "pref_name": "2,4-DICHLORO-5-(CHLOROSULPHONYL)BENZOIC ACID", "inchikey": "MPUNAIYDVXJQBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl3O4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)", "smiles": "OC(=O)c1cc(c(Cl)cc1Cl)S(=O)(=O)Cl"}, {"compound_id": 2127585, "pref_name": "ODALASVIR", "inchikey": "LSYBRGMTRKJATA-IVEWBXRVSA-N", "inchi": "InChI=1S/C60H72N8O6/c1-33(2)53(65-59(71)73-5)57(69)67-49-13-9-7-11-41(49)31-51(67)55-61-45-25-23-39(29-47(45)63-55)43-27-35-15-19-37(43)21-17-36-16-20-38(22-18-35)44(28-36)40-24-26-46-48(30-40)64-56(62-46)52-32-42-12-8-10-14-50(42)68(52)58(70)54(34(3)4)66-60(72)74-6/h15-16,19-20,23-30,33-34,41-42,49-54H,7-14,17-18,21-22,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/t41-,42-,49-,50-,51-,52-,53-,54-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1[C@H](c2nc3cc(-c4cc5ccc4CCc4ccc(c(-c6ccc7[nH]c([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](NC(=O)OC)C(C)C)nc7c6)c4)CC5)ccc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C"}, {"compound_id": 3254653, "pref_name": "TETRAMETHYLPYRAZINE", "inchikey": "FINHMKGKINIASC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3", "smiles": "Cc1nc(C)c(C)nc1C"}, {"compound_id": 3198044, "pref_name": "BENZENEACETIC ACID, 2-METHOXYPHENYL ESTER", "inchikey": "KNVYLIIBQXVDKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-17-13-9-5-6-10-14(13)18-15(16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3", "smiles": "COc1ccccc1OC(=O)Cc2ccccc2"}, {"compound_id": 3442674, "pref_name": "(E)-1-(4-HYDROXYBENZOFURAN-5-YL)-3-(2,3,4-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "BVZBSAOBSUTTMX-QPJJXVBHSA-N", "inchi": "InChI=1S/C20H18O6/c1-23-17-8-5-12(19(24-2)20(17)25-3)4-7-15(21)13-6-9-16-14(18(13)22)10-11-26-16/h4-11,22H,1-3H3/b7-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc3occc3c2O)c(OC)c1OC"}, {"compound_id": 3193722, "pref_name": "2-AMINO-4-CHLOROBENZENESULPHONAMIDE", "inchikey": "HWQDHHCUOZZFIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2O2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,8H2,(H2,9,10,11)", "smiles": "Nc1c(ccc(Cl)c1)S(=O)(=O)N"}, {"compound_id": 3211043, "pref_name": "OCTADECANE, 1,1'-THIOBIS-", "inchikey": "IHWDIGHWDQPQMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3246900, "pref_name": "SILICIC ACID, LITHIUM SALT", "inchikey": "ABWXHLYIKXNYDW-UHFFFAOYSA-N", "inchi": "InChI=1/Li.HO3Si/c;1-4(2)3/h;1H/q+1;-1", "smiles": "[Li+].O[Si](=O)[O-]"}, {"compound_id": 3223253, "pref_name": "1H-BENZIMIDAZOLE, 2-HEPTADECYL-", "inchikey": "HBTSVVOLHPRTJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-25-22-19-17-18-20-23(22)26-24/h17-20H,2-16,21H2,1H3,(H,25,26)", "smiles": "CCCCCCCCCCCCCCCCCc1nc2c([nH]1)cccc2"}, {"compound_id": 3454438, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-2-CYCLOPENTYLIDENEACETAMIDE", "inchikey": "CUPUILACPFXGBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClN2O/c1-11(12-6-8-14(17)9-7-12)19-16(20)15(10-18)13-4-2-3-5-13/h6-9,11H,2-5H2,1H3,(H,19,20)", "smiles": "CC(NC(=O)C(=C1CCCC1)C#N)c2ccc(Cl)cc2"}, {"compound_id": 3445806, "pref_name": "1-BENZHYDRYL-4-METHANESULFONYL-PIPERAZINE", "inchikey": "KXKLXYXZMHPGOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O2S/c1-23(21,22)20-14-12-19(13-15-20)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3", "smiles": "CS(=O)(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3"}, {"compound_id": 3200710, "pref_name": "3,4-DIHYDROXY-5-(3-METHYLBUT-2-ENYL)-4-(4-METHYL-1-OXOPENT-3-ENYL)-2-(2-METHYL-1-OXOPROPYL)CYCLOPENT-2-EN-1-ONE", "inchikey": "KKXFYHZSOIALRM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H28O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h7-8,13-14,24-25H,9-10H2,1-6H3", "smiles": "O=C(C=1C(=O)C(CC=C(C)C)C(O)(C(=O)CC=C(C)C)C1O)C(C)C"}, {"compound_id": 3210798, "pref_name": "TRIMETHYLSILYLMETHYL AZIDE", "inchikey": "KFFISPLEKSNSLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N3Si/c1-8(2,3)4-6-7-5/h5H,4H2,1-3H3/q+1", "smiles": "C[Si](C)(C)CN=[N+]=[N-]"}, {"compound_id": 3201749, "pref_name": "2,6,10-TRIMETHYLUNDECANAL", "inchikey": "MBZCATXQAHUZEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h11-14H,5-10H2,1-4H3", "smiles": "O=CC(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3257874, "pref_name": "1,6,11-UNDECANETRIAMINE", "inchikey": "DQWFTGPZPKZMAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H27N3/c12-9-5-1-3-7-11(14)8-4-2-6-10-13/h11H,1-10,12-14H2", "smiles": "NCCCCCC(N)CCCCCN"}, {"compound_id": 3458444, "pref_name": "N'-[PHENYLMETHYLIDENE]PIPERAZINE-1-CARBOTHIOHYDRAZIDE", "inchikey": "YIIKQPGGLKOCGB-GXDHUFHOSA-N", "inchi": "InChI=1S/C12H16N4S/c17-12(16-8-6-13-7-9-16)15-14-10-11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H,15,17)/b14-10+", "smiles": "S=C(N\\N=C\\c1ccccc1)N2CCNCC2"}, {"compound_id": 3438103, "pref_name": "N'-(3-(METHYLTHIO)BENZYLIDENE)TETRADECANEHYDRAZIDE", "inchikey": "WFHJPBVGQMADBE-FCDQGJHFSA-N", "inchi": "InChI=1S/C22H36N2OS/c1-3-4-5-6-7-8-9-10-11-12-13-17-22(25)24-23-19-20-15-14-16-21(18-20)26-2/h14-16,18-19H,3-13,17H2,1-2H3,(H,24,25)/b23-19+", "smiles": "CCCCCCCCCCCCCC(=O)N\\N=C\\c1cccc(SC)c1"}, {"compound_id": 3195101, "pref_name": "3,7-DIMETHYL-3-OCTANOL", "inchikey": "DLHQZZUEERVIGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3", "smiles": "CCC(C)(O)CCCC(C)C"}, {"compound_id": 3432794, "pref_name": "SID530804 ", "inchikey": "MWUKCMQQEKWNBS-CCEZHUSRSA-N", "inchi": "InChI=1S/C23H24N2O5/c1-3-29-22(27)24-19-12-8-9-13-20(19)25(23(28)30-4-2)21(24)16-18(26)15-14-17-10-6-5-7-11-17/h5-15,21H,3-4,16H2,1-2H3/b15-14+", "smiles": "CCOC(=O)N1C(CC(=O)\\C=C\\c2ccccc2)N(C(=O)OCC)c3ccccc13"}, {"compound_id": 3458551, "pref_name": "1-(2-CYCLOHEXYLETHOXY)-5-ETHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "NGVBMAUDARRACG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2O3S/c1-2-17-18(23)21-20(24)22(19(17)26-16-11-7-4-8-12-16)25-14-13-15-9-5-3-6-10-15/h4,7-8,11-12,15H,2-3,5-6,9-10,13-14H2,1H3,(H,21,23,24)", "smiles": "CCC1=C(Sc2ccccc2)N(OCCC3CCCCC3)C(=O)NC1=O"}, {"compound_id": 3206009, "pref_name": "(+)-SHIKONIN", "inchikey": "NEZONWMXZKDMKF-SNVBAGLBSA-N", "inchi": "InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1", "smiles": "CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C"}, {"compound_id": 3444508, "pref_name": "4-(3-(5-(N-(2-ETHYLPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "KIJCQPORBNFEER-FBMGVBCBSA-N", "inchi": "InChI=1S/C31H28N2O7S/c1-4-23-9-5-6-12-26(23)33-41(37,38)30-14-8-10-24-25(30)11-7-13-27(24)32-31(36)18-16-22-15-17-28(39-20(2)34)29(19-22)40-21(3)35/h5-19,33H,4H2,1-3H3,(H,32,36)/b18-16+", "smiles": "CCc1ccccc1NS(=O)(=O)c2cccc3c(NC(=O)\\C=C\\c4ccc(OC(=O)C)c(OC(=O)C)c4)cccc23"}, {"compound_id": 3247241, "pref_name": "2,2'-(OXYBIS(2,1-ETHANEDIYLOXY))BISACETIC ACID", "inchikey": "HJZZQNLKBWJYPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)", "smiles": "OC(=O)COCCOCCOCC(=O)O"}, {"compound_id": 3245423, "pref_name": "2-(TERT-BUTYLAZO)-5-METHYLHEXAN-2-OL", "inchikey": "MDDJNDDOPKOSPR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24N2O/c1-9(2)7-8-11(6,14)13-12-10(3,4)5/h9,14H,7-8H2,1-6H3", "smiles": "OC(N=NC(C)(C)C)(C)CCC(C)C"}, {"compound_id": 3256355, "pref_name": "SCHEMBL5284097", "inchikey": "YRYCIFUZSUMAAY-INIZCTEOSA-N", "inchi": "InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/t16-/m0/s1", "smiles": "C([C@@H]1NCCC2=CC=CC=C12)C1=CC=CC=C1"}, {"compound_id": 3234036, "pref_name": "1-(DICHLOROMETHYL)-4-FLUOROBENZENE", "inchikey": "MFIOEEWGBMJNGG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5Cl2F/c8-7(9)5-1-3-6(10)4-2-5/h1-4,7H", "smiles": "FC1=CC=C(C=C1)C(Cl)Cl"}, {"compound_id": 3258110, "pref_name": "ETHAMETSULFURON METHYL METABOLITE (IN-R7558)", "inchikey": "BVZPBJHXLZKTKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N5O/c1-2-11-5-9-3(6)8-4(7)10-5/h2H2,1H3,(H4,6,7,8,9,10)", "smiles": "CCOC1=NC(=NC(=N1)N)N"}, {"compound_id": 3438420, "pref_name": "1-[2-(4-NITRO-PHENYL)-2-OXO-ETHYL]-2-PHENYL-1H-INDOLE-3YL)METHYLENE)SEMICARBAZONE", "inchikey": "RTMCZBYNDGMETR-VULFUBBASA-N", "inchi": "InChI=1S/C24H19N5O4/c25-24(31)27-26-14-20-19-8-4-5-9-21(19)28(23(20)17-6-2-1-3-7-17)15-22(30)16-10-12-18(13-11-16)29(32)33/h1-14H,15H2,(H3,25,27,31)/b26-14+", "smiles": "NC(=O)N\\N=C\\c1c(c2ccccc2)n(CC(=O)c3ccc(cc3)[N+](=O)[O-])c4ccccc14"}, {"compound_id": 3229834, "pref_name": "S-BENZOTHIAZOL-2-YL (Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)THIOACETATE", "inchikey": "COFDRZLHVALCDU-YVLHZVERSA-N", "inchi": "InChI=1/C13H10N4O2S3/c1-19-17-10(8-6-20-12(14)15-8)11(18)22-13-16-7-4-2-3-5-9(7)21-13/h2-6H,1H3,(H2,14,15)", "smiles": "O=C(SC1=NC=2C=CC=CC2S1)C(=NOC)C=3N=C(SC3)N"}, {"compound_id": 2319476, "pref_name": "RIMACALIB", "inchikey": "MYTIJGWONQOOLC-HNNXBMFYSA-N", "inchi": "InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1", "smiles": "C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1cc(NC(=N)N2CCOCC2)on1"}, {"compound_id": 3249167, "pref_name": "FORMAMIDOPROPYL BETAINE", "inchikey": "ZICSCMIUWYLOHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8NO/c1-2-3-5-4-6/h4H,1-3H2,(H,5,6)", "smiles": "[CH2]CCNC=O"}, {"compound_id": 3233668, "pref_name": "4-BROMO-3-NITROANILINE", "inchikey": "PITHQPMZWKZGRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5BrN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2", "smiles": "Nc1ccc(Br)c(c1)[N+]([O-])=O"}, {"compound_id": 3236355, "pref_name": "DIISOPROPYL ADIPATE", "inchikey": "ZDQWESQEGGJUCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3", "smiles": "CC(C)OC(=O)CCCCC(=O)OC(C)C"}, {"compound_id": 3217727, "pref_name": "5-(4-CHLOROPHENYL)-1-HYDROXY-2,2-DIMETHYL-3-[(1H-1,2,4-TRIAZOL-1-YL)METHYL]PENTAN-3-YL DIHYDROGEN PHOSPHATE", "inchikey": "RSIWUZQNFRIBIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23ClN3O5P/c1-15(2,10-21)16(25-26(22,23)24,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21H,7-10H2,1-2H3,(H2,22,23,24)", "smiles": "CC(C)(CO)C(CCC1=CC=C(Cl)C=C1)(CN1C=NC=N1)OP(O)(O)=O"}, {"compound_id": 3449527, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-(METHYLSULFONYL)PHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "KCUXZYKODALSNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F2NO3S/c1-23(20,21)11-7-5-10(6-8-11)14-9-22-16(19-14)15-12(17)3-2-4-13(15)18/h2-8,14H,9H2,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3212146, "pref_name": "AROXINE", "inchikey": "ODLJCVGAFRZOOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3N3O3S/c8-2-6-4-5-1-3(11-4)7(9)10/h1-2H,(H,5,6,8)", "smiles": "[O-][N+](=O)c1sc(NC=O)nc1"}, {"compound_id": 3223989, "pref_name": "6-METHYLNON-4-EN-3-ONE", "inchikey": "JBOKYJTTWHKTAU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-4-6-9(3)7-8-10(11)5-2/h7-9H,4-6H2,1-3H3", "smiles": "O=C(C=CC(C)CCC)CC"}, {"compound_id": 3218186, "pref_name": "AMIKHELLIN", "inchikey": "QZBPFSZZMYTRIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO5/c1-4-19(5-2)7-9-23-18-16-12(6-8-22-16)15(21)14-13(20)10-11(3)24-17(14)18/h6,8,10,21H,4-5,7,9H2,1-3H3", "smiles": "CCN(CC)CCOc1c2occc2c(O)c3C(=O)C=C(C)Oc13"}, {"compound_id": 2123094, "pref_name": "ATOVAQUONE", "inchikey": "KUCQYCKVKVOKAY-CTYIDZIISA-N", "inchi": "InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-", "smiles": "O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21"}, {"compound_id": 3252029, "pref_name": "2,5-DIISOPROPYL-1,3,4-THIADIAZOLE", "inchikey": "OSNBUGBUMPTDKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N2S/c1-5(2)7-9-10-8(11-7)6(3)4/h5-6H,1-4H3", "smiles": "CC(C)c1nnc(s1)C(C)C"}, {"compound_id": 3210369, "pref_name": "AMMONIUM N-METHYL-N-(1-OXOHEXADECYL)AMINOACETATE", "inchikey": "LFJJOPDNPVFCNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20(2)17-19(22)23/h3-17H2,1-2H3,(H,22,23)", "smiles": "[NH4+].CCCCCCCCCCCCCCCC(=O)N(C)CC([O-])=O"}, {"compound_id": 3248576, "pref_name": "(6R-CIS)-3-(ACETOXYMETHYL)-7-METHOXY-8-OXO-7-(2-THIENYLACETAMIDO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "QLTVFUALEDMAKL-IAGOWNOFSA-N", "inchi": "InChI=1S/C17H18N2O7S2/c1-9(20)26-7-10-8-28-16-17(25-2,15(24)19(16)13(10)14(22)23)18-12(21)6-11-4-3-5-27-11/h3-5,16H,6-8H2,1-2H3,(H,18,21)(H,22,23)/t16-,17+/m0/s1", "smiles": "COC1(NC(=O)Cc2cccs2)C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C"}, {"compound_id": 3235898, "pref_name": "2'-METHYLBUTYROPHENONE", "inchikey": "ALQIJXZCLUTTIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O/c1-3-6-11(12)10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3", "smiles": "CCCC(=O)c1c(C)cccc1"}, {"compound_id": 3219147, "pref_name": "1,2-DICHLORO-3-(TRIFLUOROMETHYL)BENZENE", "inchikey": "BJYHBJUWZMHGGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3Cl2F3/c8-5-3-1-2-4(6(5)9)7(10,11)12/h1-3H", "smiles": "FC(F)(F)C=1C=CC=C(Cl)C1Cl"}, {"compound_id": 3431578, "pref_name": "OXADIAZON", "inchikey": "CHNUNORXWHYHNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3", "smiles": "CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl"}, {"compound_id": 3222449, "pref_name": "HYDROCARBONS, C14-30, OLEFIN-RICH", "inchikey": "WYQMZXJPNZFBHA-VXUILDGHSA-N", "inchi": "InChI=1S/C26H42/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-6,11-14,19,21,24,26H,7-10,15-18,20,22-23,25H2,1-2H3/b5-3+,6-4+,13-11+,14-12+,21-19+,26-24+", "smiles": "CC=CCCC=CCCCCC=CCCC=CCCC=CCCC=CC"}, {"compound_id": 3443907, "pref_name": "9,10-DIHYDROCHROMENO[4,3-B]CYCLOPENTA[E]PYRIDIN-6(8H)-ONE", "inchikey": "PWZUCZLKBNJKBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO2/c17-15-11-8-9-4-3-6-12(9)16-14(11)10-5-1-2-7-13(10)18-15/h1-2,5,7-8H,3-4,6H2", "smiles": "O=C1Oc2ccccc2c3nc4CCCc4cc13"}, {"compound_id": 3451513, "pref_name": "2,4-DICHLOROPHENYL 2-(1-BENZOFURAN-2-YL)QUINOLINE-4-CARBOXYLATE", "inchikey": "KMUJUVAADHPVEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H13Cl2NO3/c25-15-9-10-22(18(26)12-15)30-24(28)17-13-20(27-19-7-3-2-6-16(17)19)23-11-14-5-1-4-8-21(14)29-23/h1-13H", "smiles": "Clc1ccc(OC(=O)c2cc(nc3ccccc23)c4oc5ccccc5c4)c(Cl)c1"}, {"compound_id": 3452750, "pref_name": "5'-(4-ISOPROPYLTHIAZOL-2-YL)-4'-PHENYL-4'H-1',2',4'-TRIAZOL-3'-YL THIO-(4''-METHOXY METHYLBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "FZMLYNCUIBOZDK-WPWMEQJKSA-N", "inchi": "InChI=1S/C25H26N6O2S2/c1-16(2)21-14-34-24(26-21)23-29-30-25(31(23)19-8-6-5-7-9-19)35-15-22(32)28-27-17(3)18-10-12-20(33-4)13-11-18/h5-14,16H,15H2,1-4H3,(H,28,32)/b27-17+", "smiles": "COc1ccc(cc1)\\C(=N\\NC(=O)CSc2nnc(c3nc(cs3)C(C)C)n2c4ccccc4)\\C"}, {"compound_id": 3431058, "pref_name": "N-(2-CHLOROPHENYL)-6-METHYL-4-(3-NITROPHENYL)-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE ", "inchikey": "CZWXCISCWSFVSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN4O4/c1-10-15(17(24)21-14-8-3-2-7-13(14)19)16(22-18(25)20-10)11-5-4-6-12(9-11)23(26)27/h2-9,16H,1H3,(H,21,24)(H2,20,22,25)", "smiles": "CC1=C(C(NC(=O)N1)c2cccc(c2)[N+](=O)[O-])C(=O)Nc3ccccc3Cl"}, {"compound_id": 3458300, "pref_name": "N-(7-CHLOROQUINOLIN-4-YL)-4-(4-MORPHOLINO-6-((4-NITROPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)PIPERAZINE-1-CARBOTHIOAMIDE", "inchikey": "KNAOADULTXHJEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27ClN10O3S/c28-18-1-6-21-22(7-8-29-23(21)17-18)31-27(42)37-11-9-35(10-12-37)25-32-24(30-19-2-4-20(5-3-19)38(39)40)33-26(34-25)36-13-15-41-16-14-36/h1-8,17H,9-16H2,(H,29,31,42)(H,30,32,33,34)", "smiles": "[O-][N+](=O)c1ccc(Nc2nc(nc(n2)N3CCN(CC3)C(=S)Nc4ccnc5cc(Cl)ccc45)N6CCOCC6)cc1"}, {"compound_id": 2321234, "pref_name": "ITRIGLUMIDE", "inchikey": "MFOOVZCXWVAWOV-RUZDIDTESA-N", "inchi": "InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38)/t25-/m1/s1", "smiles": "Cc1cc(C)c(NC(=O)C[C@H](CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1"}, {"compound_id": 3260540, "pref_name": "3-BROMO-4-FLUOROBENZONITRILE", "inchikey": "JKCYKISVUIVZCS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H", "smiles": "N#CC1=CC=C(F)C(Br)=C1"}, {"compound_id": 3229472, "pref_name": "ERUCIFOLINE", "inchikey": "NOQVBHHOUTTZGE-AJDQYRSESA-N", "inchi": "InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18?/m1/s1", "smiles": "CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)CO"}, {"compound_id": 3443702, "pref_name": "3-(2-(DIPHENYLAMINO)ETHOXY)-2-METHYLPHENOL", "inchikey": "JBCPYDUVAHQLPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO2/c1-17-20(23)13-8-14-21(17)24-16-15-22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,23H,15-16H2,1H3", "smiles": "Cc1c(O)cccc1OCCN(c2ccccc2)c3ccccc3"}, {"compound_id": 3456160, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(4-ETHOXYPHENYL)-1,4-DIMETHYL-1H-PYRAZOLE", "inchikey": "ZXNSLCLMMJHQGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26Cl4N2O4/c1-4-32-18-8-6-17(7-9-18)23-16(2)25(30-31(23)3)35-12-5-11-34-24-20(26)14-19(15-21(24)27)33-13-10-22(28)29/h6-10,14-15H,4-5,11-13H2,1-3H3", "smiles": "CCOc1ccc(cc1)c2c(C)c(OCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nn2C"}, {"compound_id": 3440273, "pref_name": "2-[2-(BENZOTHIAZOL-2-YLSULFANYLMETHYL)-PHENYL]-3-METHOXYACRYLICACID METHYL ESTER", "inchikey": "NCEIEWKQCZHKNX-RVDMUPIBSA-N", "inchi": "InChI=1S/C19H17NO3S2/c1-22-11-15(18(21)23-2)14-8-4-3-7-13(14)12-24-19-20-16-9-5-6-10-17(16)25-19/h3-11H,12H2,1-2H3/b15-11+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CSc2nc3ccccc3s2"}, {"compound_id": 3223324, "pref_name": "CLIDAFIDINE", "inchikey": "LZQLXSNYZUENIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl2N2O/c10-6-2-1-3-7(11)8(6)13-9-12-4-5-14-9/h1-3H,4-5H2,(H,12,13)", "smiles": "Clc1cccc(Cl)c1NC2=NCCO2"}, {"compound_id": 3246623, "pref_name": "O-P-TOLYL CHLOROTHIOFORMATE", "inchikey": "UNCAXIZUVRKBMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClOS/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3", "smiles": "Cc1ccc(OC(=S)Cl)cc1"}, {"compound_id": 3197231, "pref_name": "2-(4-BUTYLPHENOXY)ETHANOL", "inchikey": "LYLSCFUAIGWHHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-2-3-4-11-5-7-12(8-6-11)14-10-9-13/h5-8,13H,2-4,9-10H2,1H3", "smiles": "CCCCc1ccc(OCCO)cc1"}, {"compound_id": 3444584, "pref_name": "ETHYL 1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-6-METHYL-1H-BENZO[D]IMIDAZOLE-7-CARBOXYLATE", "inchikey": "NDOIRUSWPIIYPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N6O2/c1-4-6-11-25-30-24-17-12-19(3)26(29(36)37-5-2)27(24)35(25)18-20-13-15-21(16-14-20)22-9-7-8-10-23(22)28-31-33-34-32-28/h7-10,12-17H,4-6,11,18H2,1-3H3,(H,31,32,33,34)", "smiles": "CCCCc1nc2ccc(C)c(C(=O)OCC)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3233678, "pref_name": "BENZENACETYL CHLORIDE, 4-METHOXY-", "inchikey": "CXJOONIFSVSFAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3", "smiles": "COc1ccc(CC(=O)Cl)cc1"}, {"compound_id": 3224423, "pref_name": "PIPERIDINE, 1,1',1''-PHOSPHINYLIDYNETRIS-", "inchikey": "CPKHPYQIXCUKQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30N3OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H2", "smiles": "O=P(N1CCCCC1)(N1CCCCC1)N1CCCCC1"}, {"compound_id": 3443416, "pref_name": "3-PHENYL-4H-INDENO[1,2-C][1,2]ISOXAZOL-4-ONE", "inchikey": "HONGZKRJKHKUQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO2/c18-15-12-9-5-4-8-11(12)14-13(15)16(19-17-14)10-6-2-1-3-7-10/h1-9H", "smiles": "O=C1c2ccccc2c3noc(c4ccccc4)c13"}, {"compound_id": 3437367, "pref_name": "3-{2-[4-(4-CHLORO-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-5,5-DIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "UHVVINJHDIURNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27ClN4O2/c28-23-11-13-24(14-12-23)31-18-15-30(16-19-31)17-20-32-25(33)27(29-26(32)34,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14H,15-20H2,(H,29,34)", "smiles": "Clc1ccc(cc1)N2CCN(CCN3C(=O)NC(C3=O)(c4ccccc4)c5ccccc5)CC2"}, {"compound_id": 3227829, "pref_name": "QUATERNIUM-82", "inchikey": "IGLUFNLCRKHLAW-QCVYVALUSA-N", "inchi": "InChI=1S/C51H99N2O6.CH4O4S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-50(56)58-48(5)43-52(42-46(3)54)40-41-53(7,44-47(4)55)45-49(6)59-51(57)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2;1-5-6(2,3)4/h21-24,46-49,54-55H,8-20,25-45H2,1-7H3;1H3,(H,2,3,4)/q+1;/p-1/b23-21+,24-22+;", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OC(C)CN(CC[N+](C)(CC(C)O)CC(C)OC(=O)CCCCCCCCC=CCCCCCCC)CC(C)O.CO[S]([O-])(=O)=O"}, {"compound_id": 3245799, "pref_name": "BUNAMIODILO | BUNAMIODYL", "inchikey": "CWRBDUIQDIHWJZ-SOFGYWHQSA-N", "inchi": "InChI=1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+", "smiles": "CCCC(=O)Nc1c(I)cc(I)c(/C=C(CC)C(=O)O)c1I"}, {"compound_id": 3207635, "pref_name": "C10 ALCOHOL, PREDOMINATELY LINEAR, 19 EO", "inchikey": "BLPHIJCXUZHKQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H98O20/c1-2-3-4-5-6-7-8-9-11-50-13-15-52-17-19-54-21-23-56-25-27-58-29-31-60-33-35-62-37-39-64-41-43-66-45-47-68-48-46-67-44-42-65-40-38-63-36-34-61-32-30-59-28-26-57-24-22-55-20-18-53-16-14-51-12-10-49/h49H,2-48H2,1H3", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3227234, "pref_name": "PHENOL, 4-METHYL-2-[(2-NITROPHENYL)AZO]-", "inchikey": "GLFDXJBEJWBCQP-RVDMUPIBSA-N", "inchi": "InChI=1S/C13H11N3O3/c1-9-6-7-13(17)11(8-9)15-14-10-4-2-3-5-12(10)16(18)19/h2-8,14H,1H3/b15-11+", "smiles": "CC1=CC(=N/Nc2ccccc2[N+]([O-])=O)C(=O)C=C1"}, {"compound_id": 3259738, "pref_name": "4-PENTYLPHENYL 4-PENTYLCYCLOHEXANECARBOXYLATE", "inchikey": "LRWYNCNGLGBMSP-UHFFFAOYSA-N", "inchi": "InChI=1/C23H36O2/c1-3-5-7-9-19-11-15-21(16-12-19)23(24)25-22-17-13-20(14-18-22)10-8-6-4-2/h13-14,17-19,21H,3-12,15-16H2,1-2H3", "smiles": "O=C(OC1=CC=C(C=C1)CCCCC)C2CCC(CCCCC)CC2"}, {"compound_id": 3430471, "pref_name": "(-)-LARICIRESINOL", "inchikey": "MHXCIKYXNYCMHY-SXGZJXTBSA-N", "inchi": "InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m1/s1", "smiles": "COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O"}, {"compound_id": 3198620, "pref_name": "17-HYDROXYSTEARIC ACID", "inchikey": "CKGPXFKOAGKQDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)", "smiles": "CC(CCCCCCCCCCCCCCCC(=O)O)O"}, {"compound_id": 3458842, "pref_name": "3-(4-METHOXYPHENYL)-4-((2-(4-METHOXYPHENYL)-1H-BENZO[D]IMIDAZOL-1-YL)METHYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "FPSCFWFTYJVDCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N4O4/c1-30-18-11-7-16(8-12-18)23-25-20-5-3-4-6-21(20)27(23)15-22-24(29)32-26-28(22)17-9-13-19(31-2)14-10-17/h3-14H,15H2,1-2H3", "smiles": "COc1ccc(cc1)c2nc3ccccc3n2Cc4c([O-])on[n+]4c5ccc(OC)cc5"}, {"compound_id": 3238897, "pref_name": "ETHYL N-(4-CHLOROPHENYL)-2-OXOGLYCINATE", "inchikey": "JFAOXNRPSKOLNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10ClNO3/c1-2-15-10(14)9(13)12-8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,12,13)", "smiles": "CCOC(=O)C(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3194309, "pref_name": "BENHEPAZONE", "inchikey": "PUDJZXFLQHLFGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O/c18-15-16-13-9-5-2-6-10-14(13)17(15)11-12-7-3-1-4-8-12/h1-10H,11H2", "smiles": "O=C1N=C2C=CC=CC=C2N1Cc3ccccc3"}, {"compound_id": 3437890, "pref_name": "4-[((Z)-5-((FURAN-2-YL)METHYLENE)-2,4-DIOXOTHIAZOLIDIN-3YL)METHYL]BENZOIC ACID", "inchikey": "UCLOEXVBYLNOPY-JYRVWZFOSA-N", "inchi": "InChI=1S/C16H11NO5S/c18-14-13(8-12-2-1-7-22-12)23-16(21)17(14)9-10-3-5-11(6-4-10)15(19)20/h1-8H,9H2,(H,19,20)/b13-8-", "smiles": "OC(=O)c1ccc(CN2C(=O)S\\C(=C/c3occc3)\\C2=O)cc1"}, {"compound_id": 3233050, "pref_name": "BETA-HEXABROMOCYCLODODECANE", "inchikey": "DEIGXXQKDWULML-UFVWWTPHSA-N", "inchi": "InChI=1/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11+,12-/s2", "smiles": "Br[C@H]1CC[C@@H](Br)[C@@H](Br)CC[C@@H](Br)[C@H](Br)CC[C@H]1Br"}, {"compound_id": 3238310, "pref_name": "3-(BENZYLAMINO)PROPANE-1,2-DIOL", "inchikey": "CGBQPTYOFPMKAL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO2/c12-8-10(13)7-11-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2", "smiles": "OCC(O)CNCC=1C=CC=CC1"}, {"compound_id": 3211769, "pref_name": "METHYL 3-(2-METHOXY-5-NITROPHENYL)ACRYLATE", "inchikey": "OWLBJCIGCQVGCE-ZZXKWVIFSA-N", "inchi": "InChI=1/C11H11NO5/c1-16-10-5-4-9(12(14)15)7-8(10)3-6-11(13)17-2/h3-7H,1-2H3", "smiles": "O=C(OC)C=CC1=CC(=CC=C1OC)[N+](=O)[O-]"}, {"compound_id": 3435492, "pref_name": "PROPYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-CHLOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "KHHGZSWLDAPGDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClN3O4S2/c1-5-6-25-14(23)9-27-16-20-11-8-12(10(19)7-13(11)28-16)22-17(24)26-15(21-22)18(2,3)4/h7-8H,5-6,9H2,1-4H3", "smiles": "CCCOC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Cl)cc2s1"}, {"compound_id": 3449486, "pref_name": "(S)-1-(3,4-DICHLOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "JHHFBOCTYIVIIF-JTQLQIEISA-N", "inchi": "InChI=1S/C15H14Cl2N2O/c1-10(11-5-3-2-4-6-11)18-15(20)19-12-7-8-13(16)14(17)9-12/h2-10H,1H3,(H2,18,19,20)/t10-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)c2ccccc2"}, {"compound_id": 3227394, "pref_name": "METHYL PIVALATE", "inchikey": "CNMFHDIDIMZHKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3", "smiles": "COC(=O)C(C)(C)C"}, {"compound_id": 3210746, "pref_name": "DODECYL NONAN-1-OATE", "inchikey": "PAKQQTBKJHSYEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O2/c1-3-5-7-9-11-12-13-14-16-18-20-23-21(22)19-17-15-10-8-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)CCCCCCCC"}, {"compound_id": 3442686, "pref_name": "5,6-DIMETHOXY-2-{1-[BUTYLAMINO(THIOXO)METHYL]-4-PIPERIDYL-METHYL}-1-INDANONE", "inchikey": "XGPNXJBUMYOIMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32N2O3S/c1-4-5-8-23-22(28)24-9-6-15(7-10-24)11-17-12-16-13-19(26-2)20(27-3)14-18(16)21(17)25/h13-15,17H,4-12H2,1-3H3,(H,23,28)", "smiles": "CCCCNC(=S)N1CCC(CC2Cc3cc(OC)c(OC)cc3C2=O)CC1"}, {"compound_id": 3433554, "pref_name": "3-(PHENYLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "ICVWFPIWAUPKLR-FLFQWRMESA-N", "inchi": "InChI=1S/C22H32N4OS/c27-20-15-10-5-3-1-2-4-6-11-16-22(17-12-18-23-20)26-25-21(28-22)24-19-13-8-7-9-14-19/h7-9,13-14H,1-6,10-12,15-18H2,(H,23,27)/b24-21-", "smiles": "O=C1CCCCCCCCCCC2(CCCN1)S\\C(=N/c3ccccc3)\\N=N2"}, {"compound_id": 3450123, "pref_name": "3-(4-(2-ETHYLBUTYL)PHENOXY)PROPYL DIMETHYLCARBAMATE", "inchikey": "RWFNXDKCMKCVNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO3/c1-5-15(6-2)14-16-8-10-17(11-9-16)21-12-7-13-22-18(20)19(3)4/h8-11,15H,5-7,12-14H2,1-4H3", "smiles": "CCC(CC)Cc1ccc(OCCCOC(=O)N(C)C)cc1"}, {"compound_id": 3445751, "pref_name": "(3S)-3-(3-BENZYL-1-((3AS,6S,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)UREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE", "inchikey": "PVPYRWRWRAFTKC-ADXSBAOISA-N", "inchi": "InChI=1S/C27H39N3O10/c1-26(2)37-20-18(33-5)17(35-23(20)39-26)15(12-16(28)31)30(25(32)29-13-14-10-8-7-9-11-14)22-19(34-6)21-24(36-22)40-27(3,4)38-21/h7-11,15,17-24H,12-13H2,1-6H3,(H2,28,31)(H,29,32)/t15-,17+,18-,19-,20+,21-,22?,23+,24-/m0/s1", "smiles": "CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(C3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OC)C(=O)NCc5ccccc5"}, {"compound_id": 3231726, "pref_name": "PIPERAZINE, 1,4-BIS(4-NITROSOPHENYL)-", "inchikey": "FHBCYOPBRVSSCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O2/c21-17-13-1-5-15(6-2-13)19-9-11-20(12-10-19)16-7-3-14(18-22)4-8-16/h1-8H,9-12H2", "smiles": "O=Nc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N=O"}, {"compound_id": 3206996, "pref_name": "4-((2-AMINOPHENYL)METHYL)-2-ISOPROPYLANILINE", "inchikey": "QGUUNOJHENWOKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-11(2)14-10-12(7-8-16(14)18)9-13-5-3-4-6-15(13)17/h3-8,10-11H,9,17-18H2,1-2H3", "smiles": "CC(C)c1c(N)ccc(Cc2c(N)cccc2)c1"}, {"compound_id": 3193911, "pref_name": "ENLOPLATIN", "inchikey": "HFAYPKGISTWLIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O/c8-5-7(6-9)1-3-10-4-2-7/h1-6,8-9H2", "smiles": "[Pt++].NCC1(CN)CCOCC1.[O-]C(=O)C2(CCC2)C([O-])=O"}, {"compound_id": 3440936, "pref_name": "2-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-METHOXYPHENYL)-3-(TRIMETHYLSILYL)PROPANENITRILE", "inchikey": "GRPVVSRHJXKXMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4OSi/c1-21-15-7-5-14(6-8-15)16(9-17,11-22(2,3)4)10-20-13-18-12-19-20/h5-8,12-13H,10-11H2,1-4H3", "smiles": "COc1ccc(cc1)C(Cn2cncn2)(C[Si](C)(C)C)C#N"}, {"compound_id": 3435154, "pref_name": "BUTYRIC ACID(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALEN-4-YLMETHYL ESTER", "inchikey": "UASYUUCGXADMJL-LLJLJFOGSA-N", "inchi": "InChI=1S/C26H29NO8/c1-5-6-23(28)32-11-17-18-12-35-27-25(18)16-10-20-19(33-13-34-20)9-15(16)24(17)14-7-21(29-2)26(31-4)22(8-14)30-3/h7-10,17-18,24H,5-6,11-13H2,1-4H3/t17-,18-,24+/m0/s1", "smiles": "CCCC(=O)OC[C@H]1[C@@H]2CON=C2c3cc4OCOc4cc3[C@H]1c5cc(OC)c(OC)c(OC)c5"}, {"compound_id": 3256731, "pref_name": "3-HYDROXYMETHYL-F8426-BENZOIC ACID", "inchikey": "VNDUDBXFQYEUTI-UHFFFAOYSA-N", "smiles": "OCC1=NN(C(=O)N1C(F)F)C1=C(F)C=C(Cl)C(=C1)C(O)=O"}, {"compound_id": 3448223, "pref_name": "2,2-DICHLORO-N-(1-(4-CHLOROPHENYL)PROPAN-2-YL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "AEATYSHERPJELM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20Cl3NO/c1-4-15(11(3)16(15,18)19)14(21)20-10(2)9-12-5-7-13(17)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,20,21)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)Cc2ccc(Cl)cc2"}, {"compound_id": 3247234, "pref_name": "1,4-DICHLORO-2-IODOBENZENE", "inchikey": "SBHVNORGKIPGCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2I/c7-4-1-2-5(8)6(9)3-4/h1-3H", "smiles": "Clc1cc(I)c(Cl)cc1"}, {"compound_id": 3241018, "pref_name": "M4", "inchikey": "AEYKITNYJLCXKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22F3N3O2S/c26-25(27,28)20-7-3-18(4-8-20)23-13-14-24(30-23)19-5-11-22(12-6-19)34(32,33)31-21-9-1-17(2-10-21)15-16-29/h1-13,31H,14-16,29H2", "smiles": "c1cc(ccc1CCN)NS(=O)(=O)c1ccc(cc1)C1=NC(=CC1)c1ccc(cc1)C(F)(F)F"}, {"compound_id": 3205192, "pref_name": "4-AMINO-2-NITRODIPHENYLAMINE-2'-CARBOXYLIC ACID", "inchikey": "YESOPQNVGIQNEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O4/c14-8-5-6-11(12(7-8)16(19)20)15-10-4-2-1-3-9(10)13(17)18/h1-7,15H,14H2,(H,17,18)", "smiles": "NC1=CC(=C(NC2=CC=CC=C2C(O)=O)C=C1)[N+]([O-])=O"}, {"compound_id": 3211742, "pref_name": "2-PENTENOIC ACID, 4-METHYL-", "inchikey": "QAOXMQCWUWZZNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/b4-3+", "smiles": "CC(C)/C=C/C(=O)[O-]"}, {"compound_id": 3205649, "pref_name": "S-METHYL 3-METHYLBUTANETHIOATE", "inchikey": "MPLWTJZAFOVXKP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3", "smiles": "O=C(SC)CC(C)C"}, {"compound_id": 3229937, "pref_name": "4-(2-{[(1S)-1-(2-AMINOPHENYL)-3-METHYLBUTYL]AMINO}-2-OXOETHYL)-2-ETHOXYBENZOIC ACID", "inchikey": "IRTDHGMDHHAJIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO5/c1-9-6-5-7-10(2)14(9)16(11(3)15(20)21-4)12(17)8-13(18)19/h5-7,11H,8H2,1-4H3,(H,18,19)", "smiles": "COC(=O)C(C)N(C(=O)CC(O)=O)c1c(C)cccc1C"}, {"compound_id": 3203894, "pref_name": "11BETA,17,21-TRIHYDROXY-6ALPHA-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETYLSALICYLATE", "inchikey": "YOFQBOKKLYIOGE-NOQXCBQUSA-N", "inchi": "InChI=1S/C31H36O8/c1-17-13-21-22-10-12-31(37,26(35)16-38-28(36)20-7-5-6-8-25(20)39-18(2)32)30(22,4)15-24(34)27(21)29(3)11-9-19(33)14-23(17)29/h5-9,11,14,17,21-22,24,27,34,37H,10,12-13,15-16H2,1-4H3/t17?,21-,22-,24-,27+,29-,30-,31-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)C4=CC=CC=C4OC(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12"}, {"compound_id": 3236024, "pref_name": "CARBARYL METHYLOL", "inchikey": "OBFZZQGUNWTREB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3/c14-8-13-12(15)16-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,14H,8H2,(H,13,15)", "smiles": "c1ccc2c(c1)cccc2OC(=NCO)O"}, {"compound_id": 2128125, "pref_name": "SAMIDORPHAN", "inchikey": "RYIDHLJADOKWFM-MAODMQOUSA-N", "inchi": "InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1", "smiles": "NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3"}, {"compound_id": 3455367, "pref_name": "2,6-DIFLUORO-N-(2-FLUORO-4-(1,1,2,2-TETRAFLUOROETHYLSULFINYL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "RVQSTZNBXXJVHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9F7N2O3S/c17-8-2-1-3-9(18)12(8)13(26)25-15(27)24-11-5-4-7(6-10(11)19)29(28)16(22,23)14(20)21/h1-6,14H,(H2,24,25,26,27)", "smiles": "[O-][S+](c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1)C(F)(F)C(F)F"}, {"compound_id": 2125521, "pref_name": "TRICLOFOS SODIUM", "inchikey": "WFKJEZKHPGDCRK-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H4Cl3O4P.Na/c3-2(4,5)1-9-10(6,7)8;/h1H2,(H2,6,7,8);/q;+1/p-1", "smiles": "O=P([O-])(O)OCC(Cl)(Cl)Cl.[Na+]"}, {"compound_id": 3442535, "pref_name": "3-CYCLOHEXYL-1-METHYL-1-[3-PHENYL-3-(4-TRIFLUOROMETHYL-PHENOXY)-PROPYL]-UREA", "inchikey": "MMQBIUFJDCYAJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29F3N2O2/c1-29(23(30)28-20-10-6-3-7-11-20)17-16-22(18-8-4-2-5-9-18)31-21-14-12-19(13-15-21)24(25,26)27/h2,4-5,8-9,12-15,20,22H,3,6-7,10-11,16-17H2,1H3,(H,28,30)", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)C(=O)NC3CCCCC3"}, {"compound_id": 2123028, "pref_name": "ANISOTROPINE METHYLBROMIDE", "inchikey": "QSFKGMJOKUZAJM-CNKDKAJDSA-M", "inchi": "InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16+;", "smiles": "CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]"}, {"compound_id": 3434729, "pref_name": "GLYCEOLLIN III", "inchikey": "MIYTVBARXCVVHZ-RYGJVYDSSA-N", "inchi": "InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1", "smiles": "CC(=C)[C@@H]1Cc2cc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3cc2O1"}, {"compound_id": 3235604, "pref_name": "9H-FLUOREN-9-YLIDENEACETIC ACID", "inchikey": "TUWTVRGEVPWFIX-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10O2/c16-15(17)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-9H,(H,16,17)", "smiles": "O=C(O)C=C1C=2C=CC=CC2C=3C=CC=CC31"}, {"compound_id": 2127786, "pref_name": "PF-05180999", "inchikey": "CLGCHUKGBICQTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3", "smiles": "Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12"}, {"compound_id": 3199203, "pref_name": "FLA 136", "inchikey": "DWGICCRHUGODCQ-FYWRMAATSA-N", "inchi": "InChI=1S/C9H8Cl2N6/c10-7-2-1-3-8(11)6(7)4-13-15-9-16-14-5-17(9)12/h1-3,5H,4,12H2/b15-13+", "smiles": "Nn1cnnc1N/N=C/c2c(Cl)cccc2Cl"}, {"compound_id": 3226385, "pref_name": "2(1H)-PYRIMIDINONE, TETRAHYDRO-4-THIOXO-", "inchikey": "DRSFFSGDEDDDFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2OS/c7-4-5-2-1-3(8)6-4/h1-2H2,(H2,5,6,7,8)", "smiles": "O=C1NCCC(=S)N1"}, {"compound_id": 3222938, "pref_name": "4-AMINO-MUSK XYLENE", "inchikey": "PWFQZSWKBRPKJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N3O4/c1-6-9(13)7(2)11(15(18)19)8(12(3,4)5)10(6)14(16)17/h13H2,1-5H3", "smiles": "Cc1c(N)c(C)c(c(c1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O"}, {"compound_id": 3460230, "pref_name": "2-BUTYL-1-[[(1H-TETRAZOLE-5-YL)BIPHENYL-4-YL]METHYL)]-N-(1H-BENZIMIDAZOL-5-YL)ACETAMIDE", "inchikey": "DRAAJGQZCVCOJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27N7O/c1-3-4-9-26-29-24-16-21(28-18(2)35)14-15-25(24)34(26)17-19-10-12-20(13-11-19)22-7-5-6-8-23(22)27-30-32-33-31-27/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,28,35)(H,30,31,32,33)", "smiles": "CCCCc1nc2cc(NC(=O)C)ccc2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3237965, "pref_name": "SULFOMETURON", "inchikey": "FZMKKCQHDROFNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O5S/c1-8-7-9(2)16-13(15-8)17-14(21)18-24(22,23)11-6-4-3-5-10(11)12(19)20/h3-7H,1-2H3,(H,19,20)(H2,15,16,17,18,21)", "smiles": "Cc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(O)=O)n1"}, {"compound_id": 3229700, "pref_name": "(2-HYDROXYPROPYL)TRIMETHYLAMMONIUM 2-ETHYLHEXANOATE", "inchikey": "HLFNUPJVFUAPLD-UHFFFAOYSA-M", "inchi": "InChI=1/C8H16O2.C6H16NO/c1-3-5-6-7(4-2)8(9)10;1-6(8)5-7(2,3)4/h7H,3-6H2,1-2H3,(H,9,10);6,8H,5H2,1-4H3/q;+1/p-1", "smiles": "CCCCC(CC)C(=O)[O-].CC(O)C[N+](C)(C)C"}, {"compound_id": 3211910, "pref_name": "6-A,9-A-DIFLUORO-11-\u00df,16-A,17-A,21-TETRAHYDROXYPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "UUOUOERPONYGOS-CLCRDYEYSA-N", "inchi": "InChI=1/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(O)C(O)(C(=O)CO)C4(C)CC(O)C32F)C"}, {"compound_id": 3253544, "pref_name": "N-NITROSO-N-ISOBUTYLUREA", "inchikey": "SRSYSQPJIQFKKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11N3O2/c1-4(2)3-8(7-10)5(6)9/h4H,3H2,1-2H3,(H2,6,9)", "smiles": "CC(C)CN(N=O)C(N)=O"}, {"compound_id": 3252681, "pref_name": "TETRACYCLO[4.4.0.12,5.1.7,10]DODECA-3-ENE", "inchikey": "XBFJAVXCNXDMBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16/c1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11/h1-2,7-12H,3-6H2", "smiles": "C1CC2CC1C3C2C4CC3C=C4"}, {"compound_id": 3251168, "pref_name": "BENZO[C]CINNOLINE, 5-OXIDE", "inchikey": "JFIBBBQSFGWTPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O/c15-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13-14/h1-8H", "smiles": "[O-][n+]1nc2ccccc2c2c1cccc2"}, {"compound_id": 3456630, "pref_name": "1-(2-(BENZO[B]THIOPHEN-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "NHTZRHPDYOVESC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21NOS/c1-15-14-23(21(24)20(15)16-9-5-4-6-10-16)22(2,3)19-13-17-11-7-8-12-18(17)25-19/h4-13H,14H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2cc3ccccc3s2)c4ccccc4"}, {"compound_id": 2319118, "pref_name": "OTESECONAZOLE", "inchikey": "IDUYJRXRDSPPRC-NRFANRHFSA-N", "inchi": "InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1", "smiles": "O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1"}, {"compound_id": 3255985, "pref_name": "2-PHENYLGLUTARIC ANHYDRIDE", "inchikey": "XXUANHMBSGMEIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H22O7/c23-19(24)13-11-17(15-7-3-1-4-8-15)21(27)29-22(28)18(12-14-20(25)26)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,24)(H,25,26)", "smiles": "O=C(O)CCC(C(=O)OC(=O)C(C=1C=CC=CC1)CCC(=O)O)C=2C=CC=CC2"}, {"compound_id": 3258233, "pref_name": "1,1,1-TRIETHOXY-N,N-DIETHYLSILANAMINE", "inchikey": "KOFGHHIZTRGVAF-UHFFFAOYSA-N", "smiles": "CCO[Si](OCC)(OCC)N(CC)CC"}, {"compound_id": 3447531, "pref_name": "RAC-1-(3-(2-CHLOROALLYLOXY)-2-(2,4-DICHLOROPHENYL)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "RJFSNLRXBRPEMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Cl3N3O/c1-10(15)6-21-7-11(5-20-9-18-8-19-20)13-3-2-12(16)4-14(13)17/h2-4,8-9,11H,1,5-7H2", "smiles": "ClC(=C)COCC(Cn1cncn1)c2ccc(Cl)cc2Cl"}, {"compound_id": 2322206, "pref_name": "BUTOCONAZOLE", "inchikey": "SWLMUYACZKCSHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2", "smiles": "Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1"}, {"compound_id": 3228310, "pref_name": "PROPENIDAZOLE", "inchikey": "GCHKUUOPYMFGEY-VMPITWQZSA-N", "inchi": "InChI=1S/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3/b8-5+", "smiles": "CCOC(=O)/C(=C/c1ncc(n1C)[N+]([O-])=O)C(C)=O"}, {"compound_id": 3259034, "pref_name": "N-L-ALANYL-L-ALANINE", "inchikey": "DEFJQIDDEAULHB-IMJSIDKUSA-N", "inchi": "InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1", "smiles": "C[C@H](N)C(O)=N[C@@H](C)C(=O)O"}, {"compound_id": 2324316, "pref_name": "ROVAFOVIR ETALAFENAMIDE", "inchikey": "OCJRRXHWPBXZSU-BNCZGPJRSA-N", "inchi": "InChI=1S/C21H24FN6O6P/c1-3-31-21(29)13(2)27-35(30,34-14-7-5-4-6-8-14)12-32-16-9-15(22)20(33-16)28-11-26-17-18(23)24-10-25-19(17)28/h4-11,13,16,20H,3,12H2,1-2H3,(H,27,30)(H2,23,24,25)/t13-,16-,20+,35-/m0/s1", "smiles": "CCOC(=O)[C@H](C)N[P@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1"}, {"compound_id": 3212525, "pref_name": "4-(1-NAPHTHYLIMINO)BUTAN-2-OL", "inchikey": "AHTUGIHOEPIEAY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15NO/c1-11(16)9-10-15-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,10-11,16H,9H2,1H3", "smiles": "OC(C)CC=NC1=CC=CC=2C=CC=CC12"}, {"compound_id": 3261122, "pref_name": "FATTY ACIDS, C9-28-NEO-", "inchikey": "QQRQTTMJQJLXGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-19(2,3)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18(20)21/h4-17H2,1-3H3,(H,20,21)", "smiles": "CC(C)(C)CCCCCCCCCCCCCCC(O)=O"}, {"compound_id": 3219531, "pref_name": "4-NITROBENZOATE 2,3,5-TRIS-O-BENZYL-D-ARABINOFURANOSE", "inchikey": "VBDBDZHLJKDSSB-UFRUDBOASA-N", "inchi": "InChI=1/C33H31NO8/c35-32(27-16-18-28(19-17-27)34(36)37)42-33-31(40-22-26-14-8-3-9-15-26)30(39-21-25-12-6-2-7-13-25)29(41-33)23-38-20-24-10-4-1-5-11-24/h1-19,29-31,33H,20-23H2", "smiles": "O=C(OC1OC(COCC=2C=CC=CC2)C(OCC=3C=CC=CC3)C1OCC=4C=CC=CC4)C5=CC=C(C=C5)[N+](=O)[O-]"}, {"compound_id": 3260574, "pref_name": "8-HYDROXY-2,6-DIMETHYLOCTAN-3-ONE", "inchikey": "DCMADGNDUAGIQQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-8(2)10(12)5-4-9(3)6-7-11/h8-9,11H,4-7H2,1-3H3", "smiles": "O=C(CCC(C)CCO)C(C)C"}, {"compound_id": 3431893, "pref_name": "PENDIMETHALIN", "inchikey": "CHIFOSRWCNZCFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3", "smiles": "CCC(CC)Nc1c(cc(C)c(C)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3430680, "pref_name": "6-(2-(METHOXYIMINO)PROPOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "UGMJBQLNFXAMSF-DEDYPNTBSA-N", "inchi": "InChI=1S/C19H17NO4/c1-13(20-22-2)12-23-15-8-9-18-16(10-15)17(21)11-19(24-18)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/b20-13+", "smiles": "CO\\N=C(/C)\\COc1ccc2OC(=CC(=O)c2c1)c3ccccc3"}, {"compound_id": 3230548, "pref_name": "2-CHLORO-P-ACETOTOLUIDIDE", "inchikey": "CITIOELQTFSEGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO/c1-7-2-4-8(5-3-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)", "smiles": "Cc1ccc(NC(=O)CCl)cc1"}, {"compound_id": 3210791, "pref_name": "ETHANOL, 2-MERCAPTO-, 1-ACETATE", "inchikey": "YDLAHBBJAGGIJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2S/c1-4(5)6-2-3-7/h7H,2-3H2,1H3", "smiles": "CC(=O)OCCS"}, {"compound_id": 3193482, "pref_name": "(METHYLTHIO)CYCLOHEXANE", "inchikey": "QQBIOCGHCKNYGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14S/c1-8-7-5-3-2-4-6-7/h7H,2-6H2,1H3", "smiles": "CSC1CCCCC1"}, {"compound_id": 3450399, "pref_name": "VULGARONE B", "inchikey": "KTPOZFYJWLGJGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,11-13H,5-7H2,1-4H3", "smiles": "CC1=CC(=O)C2C3C1C2(C)CCCC3(C)C"}, {"compound_id": 3241987, "pref_name": "TRIMETHYL[2-[[OXIDO[(2-PENTADECYL-1,3-DIOXOLAN-4-YL)METHOXY]PHOSPHINYL]OXY]ETHYL]AMMONIUM", "inchikey": "BNPIZQMQRQGCAL-UHFFFAOYSA-O", "inchi": "InChI=1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-28-21-23(31-24)22-30-32(26,27)29-20-19-25(2,3)4/h23-24H,5-22H2,1-4H3/p+1", "smiles": "CCCCCCCCCCCCCCCC1OCC(CO[P]([O-])(=O)OCC[N+](C)(C)C)O1"}, {"compound_id": 3236334, "pref_name": "TETRADECA-1,13-DIENE", "inchikey": "XMRSTLBCBDIKFI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-4H,1-2,5-14H2", "smiles": "C=CCCCCCCCCCCC=C"}, {"compound_id": 3211331, "pref_name": "RIFAMYCIN, 1,4-DIDEOXY-1,4-DIHYDRO-1,4-DIOXO-", "inchikey": "WMJMYCRTJMPEGE-UHFFFAOYSA-N", "inchi": "InChI=1/C37H37NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-15,41-43H,1-9H3,(H,38,46)", "smiles": "O=C1C=C2NC(=O)C(=CC=CC(=C(O)C(=C(O)C(=C(OC(=O)C)C(=C(OC)C=COC3(OC4=C(C3=O)C1=C(C2=O)C(O)=C4C)C)C)C)C)C)C"}, {"compound_id": 3432657, "pref_name": "OLEUROPEIN", "inchikey": "RFWGABANNQMHMZ-ZCHJGGQASA-N", "inchi": "InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1", "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\\C(=C\\C)\\[C@@H]1CC(=O)OCCc3ccc(O)c(O)c3"}, {"compound_id": 3449608, "pref_name": "(S)-6-CHLORO-N2-ETHYL-N4-(1-PHENYLETHYL)-N2-PROPYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "TXNFRWGPPRYDPR-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H22ClN5/c1-4-11-22(5-2)16-20-14(17)19-15(21-16)18-12(3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3,(H,18,19,20,21)/t12-/m0/s1", "smiles": "CCCN(CC)c1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1"}, {"compound_id": 3225711, "pref_name": "(4-CHLOROPHENYL)TRIETHOXYSILANE", "inchikey": "AFILDYMJSTXBAR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19ClO3Si/c1-4-14-17(15-5-2,16-6-3)12-9-7-11(13)8-10-12/h7-10H,4-6H2,1-3H3", "smiles": "ClC1=CC=C(C=C1)[Si](OCC)(OCC)OCC"}, {"compound_id": 3436157, "pref_name": "2-(2-CHLOROPHENYL)-7-(PIPERAZIN-1-YLMETHYL)-4H-CHROMEN-4-ONE", "inchikey": "SVVNWVDXEHFXPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN2O2/c21-17-4-2-1-3-15(17)20-12-18(24)16-6-5-14(11-19(16)25-20)13-23-9-7-22-8-10-23/h1-6,11-12,22H,7-10,13H2", "smiles": "Clc1ccccc1C2=CC(=O)c3ccc(CN4CCNCC4)cc3O2"}, {"compound_id": 3451904, "pref_name": "6-CHLORO-N-(3-(4-NITROPHENYL)-5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZO[D]THIAZOL-2-AMINE", "inchikey": "CEZFPRNWAQLBKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12ClN7O2S/c21-14-5-8-16-17(10-14)31-20(23-16)26-27-18(12-3-6-15(7-4-12)28(29)30)24-25-19(27)13-2-1-9-22-11-13/h1-11H,(H,23,26)", "smiles": "[O-][N+](=O)c1ccc(cc1)c2nnc(c3cccnc3)n2Nc4nc5ccc(Cl)cc5s4"}, {"compound_id": 3234293, "pref_name": "1-NAPHTHALENESULFONYL CHLORIDE, 5-(DIMETHYLAMINO)-", "inchikey": "XPDXVDYUQZHFPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3", "smiles": "CN(C)c1cccc2c(cccc12)S(=O)(=O)Cl"}, {"compound_id": 3435176, "pref_name": "4-(2,4-DICHLORO-6-NITROPHENYL)-2-NITROTHIOPHENE", "inchikey": "SRVDJNJUMSKSLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl2N2O4S/c11-6-2-7(12)10(8(3-6)13(15)16)5-1-9(14(17)18)19-4-5/h1-4H", "smiles": "[O-][N+](=O)c1cc(cs1)c2c(Cl)cc(Cl)cc2[N+](=O)[O-]"}, {"compound_id": 3435889, "pref_name": "N,N'-(PROPANE-1,3-DIYL)BIS(2-METHYLBENZENESULFONAMIDE)", "inchikey": "CXHCOPHGJNBEIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O4S2/c1-14-8-3-5-10-16(14)24(20,21)18-12-7-13-19-25(22,23)17-11-6-4-9-15(17)2/h3-6,8-11,18-19H,7,12-13H2,1-2H3", "smiles": "Cc1ccccc1S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2C"}, {"compound_id": 3225030, "pref_name": "1-(CHLOROMETHYL)-3,5-BIS(TRIFLUOROMETHYL)BENZENE", "inchikey": "OINTXXMBRBLMHH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H5ClF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2", "smiles": "FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)CCl"}, {"compound_id": 3243368, "pref_name": "BROMADOLINE", "inchikey": "UFDJFJYMMIZKLG-KBPBESRZSA-N", "inchi": "InChI=1S/C15H21BrN2O/c1-18(2)14-6-4-3-5-13(14)17-15(19)11-7-9-12(16)10-8-11/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)/t13-,14-/m0/s1", "smiles": "CN(C)[C@H]1CCCC[C@@H]1NC(=O)c2ccc(Br)cc2.OC(=O)C=C/C(O)=O"}, {"compound_id": 3206897, "pref_name": "6-NITROCHOLEST-5-EN-3-\u00df-YL ACETATE", "inchikey": "HBNDZPJHNAAEAB-XGRWYXQASA-N", "inchi": "InChI=1/C29H47NO4/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(30(32)33)26-16-21(34-20(4)31)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-19,21-25H,7-17H2,1-6H3", "smiles": "O=C(OC1CC2=C([N+](=O)[O-])CC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C"}, {"compound_id": 3228043, "pref_name": "2-METHYL-4(3H)-QUINAZOLINONE", "inchikey": "FIEYHAAMDAPVCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)", "smiles": "Cc1nc(=O)c2c([nH]1)cccc2"}, {"compound_id": 2123781, "pref_name": "DYDROGESTERONE", "inchikey": "JGMOKGBVKVMRFX-HQZYFCCVSA-N", "inchi": "InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C"}, {"compound_id": 3230654, "pref_name": "MONOMENTHYL SUCCINATE, (-)-", "inchikey": "BLILOGGUTRWFNI-GRYCIOLGSA-N", "inchi": "InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/t10-,11+,12-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCC(=O)O"}, {"compound_id": 2125626, "pref_name": "ZINC SULFATE", "inchikey": "NWONKYPBYAMBJT-UHFFFAOYSA-L", "inchi": "InChI=1S/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2", "smiles": "O=S(=O)([O-])[O-].[Zn+2]"}, {"compound_id": 3223589, "pref_name": "4-(CHLOROMETHYL)-7-HYDROXYCHROMEN-2-ONE", "inchikey": "TXSLBPGPBNGHRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClO3/c11-5-6-3-10(13)14-9-4-7(12)1-2-8(6)9/h1-4,12H,5H2", "smiles": "c1cc2c(cc(=O)oc2cc1O)CCl"}, {"compound_id": 3205252, "pref_name": "1-BROMOPYRROLIDINE-2,5-DIONE", "inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2", "smiles": "BrN1C(=O)CCC1=O"}, {"compound_id": 3257942, "pref_name": "DIHYDRO-BETA-IONOL", "inchikey": "VSYLEWGIVLSDIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3", "smiles": "CC(O)CCC1=C(C)CCCC1(C)C"}, {"compound_id": 3224872, "pref_name": "[1,1'-BIANTHRACENE]-9,9',10,10'-TETRONE, 2,2'-DIMETHYL-", "inchikey": "SOHQSWHUIQYXPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H18O4/c1-15-11-13-21-25(29(33)19-9-5-3-7-17(19)27(21)31)23(15)24-16(2)12-14-22-26(24)30(34)20-10-6-4-8-18(20)28(22)32/h3-14H,1-2H3", "smiles": "Cc1ccc2C(=O)c3c(cccc3)C(=O)c2c1c1c2C(=O)c3c(cccc3)C(=O)c2ccc1C"}, {"compound_id": 2132895, "pref_name": "SITAXENTAN SODIUM", "inchikey": "MDTNUYUCUYPIHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN2O6S2.Na/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18;/h3-5,7H,6,8H2,1-2H3;/q-1;+1", "smiles": "Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2.[Na+]"}, {"compound_id": 3250363, "pref_name": "METHYL P-METHOXYCINNAMATE", "inchikey": "VEZIKIAGFYZTCI-VMPITWQZSA-N", "inchi": "InChI=1/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3", "smiles": "O=C(OC)C=CC1=CC=C(OC)C=C1"}, {"compound_id": 3243573, "pref_name": "DUOMETACIN", "inchikey": "NWNBRKHCXIQLDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO5/c1-12-19(20(24)13-4-6-14(25-2)7-5-13)16-9-8-15(26-3)10-17(16)21(12)11-18(22)23/h4-10H,11H2,1-3H3,(H,22,23)", "smiles": "COc1ccc(cc1)C(=O)c2c(C)n(CC(O)=O)c3cc(OC)ccc23"}, {"compound_id": 3202568, "pref_name": "(R*,R*)-9-ACETOXY-10-HYDROXYOCTADECANOIC ACID", "inchikey": "PEHFQVGCCUZNMA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38O5/c1-3-4-5-6-8-11-14-18(22)19(25-17(2)21)15-12-9-7-10-13-16-20(23)24/h18-19,22H,3-16H2,1-2H3,(H,23,24)", "smiles": "O=C(O)CCCCCCCC(OC(=O)C)C(O)CCCCCCCC"}, {"compound_id": 3195480, "pref_name": "1H-INDOLE-3-CARBOXALDEHYDE", "inchikey": "OLNJUISKUQQNIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H", "smiles": "O=Cc1c[nH]c2c1cccc2"}, {"compound_id": 3430609, "pref_name": "4-(3'-BROMOPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID", "inchikey": "FQYYSCPNTALLOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13BrN4O2/c20-12-5-4-6-13(9-12)23-17-15-11-22-24(14-7-2-1-3-8-14)18(15)21-10-16(17)19(25)26/h1-11H,(H,21,23)(H,25,26)", "smiles": "OC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4cccc(Br)c4"}, {"compound_id": 3458219, "pref_name": "5-(4-CHLOROPHENYL)-1,4-DIMETHYL-N-(PIPERIDIN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE", "inchikey": "QZPGHFXQQXHGEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClN4O/c1-12-15(17(23)20-22-10-4-3-5-11-22)19-21(2)16(12)13-6-8-14(18)9-7-13/h6-9H,3-5,10-11H2,1-2H3,(H,20,23)", "smiles": "Cc1c(nn(C)c1c2ccc(Cl)cc2)C(=O)NN3CCCCC3"}, {"compound_id": 3247786, "pref_name": "(2S,3S,4S,5R)-6-[2-[[2-[1-(4-CHLOROBENZOYL)-5-HYDROXY-2-METHYLINDOL-3-YL]ACETYL]AMINO]-1-PHENYLETHOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "KYGSWFWUYIVTSM-JJPTWMICSA-N", "inchi": "InChI=1S/C32H31ClN2O10/c1-16-21(22-13-20(36)11-12-23(22)35(16)30(41)18-7-9-19(33)10-8-18)14-25(37)34-15-24(17-5-3-2-4-6-17)44-32-28(40)26(38)27(39)29(45-32)31(42)43/h2-13,24,26-29,32,36,38-40H,14-15H2,1H3,(H,34,37)(H,42,43)/t24?,26-,27-,28+,29-,32?/m0/s1", "smiles": "Cc1c(CC(=NCC(c2ccccc2)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)O"}, {"compound_id": 3193716, "pref_name": "OCTOXYNOL-5", "inchikey": "WQBPSJIAFZCNBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O6/c1-23(2,3)20-24(4,5)21-6-8-22(9-7-21)30-19-18-29-17-16-28-15-14-27-13-12-26-11-10-25/h6-9,25H,10-20H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCO)cc1"}, {"compound_id": 2318996, "pref_name": "BUTYLATED HYDROXYTOLUENE", "inchikey": "NLZUEZXRPGMBCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3", "smiles": "Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1"}, {"compound_id": 3446120, "pref_name": "4-(6-METHYL-7-OXO-3,4-DIPHENYL-6,7-DIHYDRO-PYRAZOLO[3,4-D]PYRIDAZIN-2-YL)-BENZOIC ACID", "inchikey": "UJTNDQNZBHBOTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N4O3/c1-28-24(30)22-20(21(26-28)16-8-4-2-5-9-16)23(17-10-6-3-7-11-17)29(27-22)19-14-12-18(13-15-19)25(31)32/h2-15H,1H3,(H,31,32)", "smiles": "CN1N=C(c2ccccc2)c3c(nn(c4ccc(cc4)C(=O)O)c3c5ccccc5)C1=O"}, {"compound_id": 3217973, "pref_name": "METHYL 3-(DIBUTYLAMINO)-2-METHYLPROPIONATE", "inchikey": "JWMZBTCOXOGERJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H27NO2/c1-5-7-9-14(10-8-6-2)11-12(3)13(15)16-4/h12H,5-11H2,1-4H3", "smiles": "O=C(OC)C(C)CN(CCCC)CCCC"}, {"compound_id": 3252115, "pref_name": "TETRADECANE", "inchikey": "BGHCVCJVXZWKCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3", "smiles": "C(CCCCCCC)CCCCCC"}, {"compound_id": 3452091, "pref_name": "N-{4-[(4-AMINO-3-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-1-YL)SULFONYL]PHENYL}ACETAMIDE", "inchikey": "IWQNGZIIPODAEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N6O3S/c1-12(26)23-14-7-9-15(10-8-14)29(27,28)25-19-16(18(20)21-11-22-19)17(24-25)13-5-3-2-4-6-13/h2-11H,1H3,(H,23,26)(H2,20,21,22)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)n2nc(c3ccccc3)c4c(N)ncnc24"}, {"compound_id": 3209937, "pref_name": "2-METHYLBUTANAL", "inchikey": "BYGQBDHUGHBGMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3", "smiles": "CCC(C)C=O"}, {"compound_id": 3450148, "pref_name": "1-(2-ETHYLBUTYL)-4-(3-PROPOXYPROPOXY)BENZENE", "inchikey": "DYUCMUSLCHASBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O2/c1-4-12-19-13-7-14-20-18-10-8-17(9-11-18)15-16(5-2)6-3/h8-11,16H,4-7,12-15H2,1-3H3", "smiles": "CCCOCCCOc1ccc(CC(CC)CC)cc1"}, {"compound_id": 3230141, "pref_name": "VINCAMEDINE", "inchikey": "UBTOXVLVFCOIGT-YVOBZQLHSA-N", "smiles": "C/C=C1/CN2[C@H]3C[C@H]1C4([C@@H]2C[C@@]5([C@@H]3N(C6=CC=CC=C65)C)C4OC(=O)C)C(=O)OC"}, {"compound_id": 3429854, "pref_name": "(4-BENZYLPIPERIDIN-1-YL)(3-CHLOROPHENYL)METHANONE", "inchikey": "GHPWLZRRFXHNMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO/c20-18-8-4-7-17(14-18)19(22)21-11-9-16(10-12-21)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2", "smiles": "Clc1cccc(c1)C(=O)N2CCC(Cc3ccccc3)CC2"}, {"compound_id": 3206959, "pref_name": "4-(1H-TETRAZOL-5-YL)-N-(4-(1H-TETRAZOL-5-YL)PHENYL)BENZAMIDE", "inchikey": "VXEBMQZDPONDFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N9O/c25-15(11-3-1-9(2-4-11)13-17-21-22-18-13)16-12-7-5-10(6-8-12)14-19-23-24-20-14/h1-8H,(H,16,25)(H,17,18,21,22)(H,19,20,23,24)", "smiles": "O=C(Nc1ccc(cc1)c2n[nH]nn2)c3ccc(cc3)c4n[nH]nn4"}, {"compound_id": 2321669, "pref_name": "TAK-441", "inchikey": "ZADWXQMNNVICKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31F3N4O6/c1-3-19-13-20-23(27(40)35(19)14-21(37)17-7-5-4-6-8-17)25(41-16-28(29,30)31)24(33(20)2)26(39)32-18-9-11-34(12-10-18)22(38)15-36/h4-8,13,18,36H,3,9-12,14-16H2,1-2H3,(H,32,39)", "smiles": "CCc1cc2c(c(OCC(F)(F)F)c(C(=O)NC3CCN(C(=O)CO)CC3)n2C)c(=O)n1CC(=O)c1ccccc1"}, {"compound_id": 3460173, "pref_name": "(2Z,4Z)-N-(4-FLUOROPHENYL)-8-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "KDIHMNRJUPZPLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13FN4S/c1-11-2-7-16-12(8-11)9-13-10-20-23-18(24-17(13)22-16)21-15-5-3-14(19)4-6-15/h2-10H,1H3,(H,21,23)", "smiles": "Cc1ccc2nc3SC(=NN=Cc3cc2c1)Nc4ccc(F)cc4"}, {"compound_id": 3456018, "pref_name": "2-(N-(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YLCARBAMOYL)SULFAMOYL)-N,N-DIMETHYLNICOTINAMIDE", "inchikey": "UBAPXJNXILOTIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N7O6S/c1-21(2)10(22)8-6-5-7-15-9(8)28(24,25)20-12(23)16-11-17-13(26-3)19-14(18-11)27-4/h5-7H,1-4H3,(H2,16,17,18,19,20,23)", "smiles": "COc1nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)nc(OC)n1"}, {"compound_id": 3208243, "pref_name": "1,2,3,6-TETRAHYDROMETHYL-3,6-METHANOPHTHALIC ANHYDRIDE", "inchikey": "KNRCVAANTQNTPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-10-3-2-5(4-10)6-7(10)9(12)13-8(6)11/h2-3,5-7H,4H2,1H3", "smiles": "CC12CC(C=C1)C1C2C(=O)OC1=O"}, {"compound_id": 3195598, "pref_name": "3-PENTYN-1-OL", "inchikey": "IDYNOORNKYEHHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O/c1-2-3-4-5-6/h6H,4-5H2,1H3", "smiles": "CC#CCCO"}, {"compound_id": 3245255, "pref_name": "1H-BENZOTRIAZOL-5-AMINE MONOHYDROCHLORIDE", "inchikey": "MGMSFWOAKOLQEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6N4.ClH/c7-4-1-2-5-6(3-4)9-10-8-5;/h1-3H,7H2,(H,8,9,10);1H", "smiles": "Cl.N1=NC=2C=CC(N)=CC2N1"}, {"compound_id": 3246825, "pref_name": "ETHYL TRIFLUOROACETATE", "inchikey": "STSCVKRWJPWALQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3", "smiles": "CCOC(=O)C(F)(F)F"}, {"compound_id": 3437778, "pref_name": "2-(4-NITROPHENYLIMINO)-5-(2-CHLOROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "KDAXFGGCFUMNDU-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H10ClN3O3S/c17-13-4-2-1-3-10(13)9-14-15(21)19-16(24-14)18-11-5-7-12(8-6-11)20(22)23/h1-9H,(H,18,19,21)/b14-9-", "smiles": "[O-][N+](=O)c1ccc(cc1)\\N=C\\2/NC(=O)\\C(=C\\c3ccccc3Cl)\\S2"}, {"compound_id": 3434050, "pref_name": "METHYL 6-(4-CHLOROBUTANAMIDO)-7-NITROPHENAZINE-1-CARBOXYLATE", "inchikey": "FRFDZUFOPSJOLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN4O5/c1-28-18(25)10-4-2-5-11-15(10)20-12-7-8-13(23(26)27)17(16(12)21-11)22-14(24)6-3-9-19/h2,4-5,7-8H,3,6,9H2,1H3,(H,22,24)", "smiles": "COC(=O)c1cccc2nc3c(NC(=O)CCCCl)c(ccc3nc12)[N+](=O)[O-]"}, {"compound_id": 3444217, "pref_name": "TERT-BUTYL 2-OXO-2-(THIAZOL-2-YLAMINO)ETHYLCARBAMATE", "inchikey": "MRGBEMMYRJXTDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3O3S/c1-10(2,3)16-9(15)12-6-7(14)13-8-11-4-5-17-8/h4-5H,6H2,1-3H3,(H,12,15)(H,11,13,14)", "smiles": "CC(C)(C)OC(=O)NCC(=O)Nc1nccs1"}, {"compound_id": 3219593, "pref_name": "D-GLUCITOL TETRAOLEATE", "inchikey": "JKLYYAZFORVFMK-HRCGDSDKSA-N", "inchi": "InChI=1/C78H142O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(81)85-70-72(86-74(82)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)78(88-76(84)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)77(71(80)69-79)87-75(83)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h33-40,71-72,77-80H,5-32,41-70H2,1-4H3", "smiles": "O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(O)CO)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3209587, "pref_name": "TRISODIUM 4-AMINO-3-[[4'-[(2-AMINO-4-HYDROXYPHENYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-5-HYDROXY-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "ZRUCDQANWKQELY-UHFFFAOYSA-K", "inchi": "InChI=1/C36H30N8O13S3.3Na/c1-56-28-13-18(3-10-26(28)41-40-25-12-7-22(45)17-24(25)37)19-4-11-27(29(14-19)57-2)42-43-34-30(59(50,51)52)15-20-16-31(60(53,54)55)35(36(46)32(20)33(34)38)44-39-21-5-8-23(9-6-21)58(47,48)49;;;/h3-17,45-46H,37-38H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(C=C4OC)C=5C=CC(N=NC6=CC=C(O)C=C6N)=C(OC)C5)C3N)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3457312, "pref_name": "5,3',4',5'-TETRAHYDROXYFLAVANONE-7-O-BETA-D-RHAMNOPYRANOSIDE", "inchikey": "IRGHPQOLLAESSF-JMAUVJDUSA-N", "inchi": "InChI=1S/C21H22O11/c1-7-17(26)19(28)20(29)21(30-7)31-9-4-10(22)16-11(23)6-14(32-15(16)5-9)8-2-12(24)18(27)13(25)3-8/h2-5,7,14,17,19-22,24-29H,6H2,1H3/t7-,14+,17-,19+,20+,21+/m1/s1", "smiles": "C[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3227264, "pref_name": "CHEMBL412663", "inchikey": "MPSNEAHFGOEKBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3", "smiles": "COC(=O)C1=CCC2CCC1N2C"}, {"compound_id": 2324166, "pref_name": "DETROTHYRONINE", "inchikey": "AUYYCJSJGJYCDS-GFCCVEGCSA-N", "inchi": "InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m1/s1", "smiles": "N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O"}, {"compound_id": 3254328, "pref_name": "4-METHYLIMIDAZOLE", "inchikey": "XLSZMDLNRCVEIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)", "smiles": "Cc1cnc[nH]1"}, {"compound_id": 3234996, "pref_name": "PENTANE, 1,1'-[ETHYLIDENEBIS(OXY)]BIS-", "inchikey": "MIAGHUUTGZIIJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O2/c1-4-6-8-10-13-12(3)14-11-9-7-5-2/h12H,4-11H2,1-3H3", "smiles": "CCCCCOC(C)OCCCCC"}, {"compound_id": 3460824, "pref_name": "1-(4-NITROPHENYL)-3-(2-(PYRIDIN-2-YL)ETHYL)THIOUREA", "inchikey": "NRQBOMBGBRVCJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O2S/c19-18(20)13-6-4-12(5-7-13)17-14(21)16-10-8-11-3-1-2-9-15-11/h1-7,9H,8,10H2,(H2,16,17,21)", "smiles": "[O-][N+](=O)c1ccc(NC(=S)NCCc2ccccn2)cc1"}, {"compound_id": 3427452, "pref_name": "5-BUTYL-2-[2-(2,5-DIMETHOXY-PHENYL)-2-HYDROXY-ETHYL]-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "QAPCRIYVOZRBKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33N7O4/c1-4-5-10-28-33-37(19-26(38)25-17-22(40-2)15-16-27(25)41-3)30(39)36(28)18-20-11-13-21(14-12-20)23-8-6-7-9-24(23)29-31-34-35-32-29/h6-9,11-17,26,38H,4-5,10,18-19H2,1-3H3,(H,31,32,34,35)", "smiles": "CCCCC1=NN(CC(O)c2cc(OC)ccc2OC)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3248210, "pref_name": "P-TOLUENE SULFONYL ACETONE HYDRAZONE", "inchikey": "XJXJLURHJAVZJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2S/c1-8(2)11-12-15(13,14)10-6-4-9(3)5-7-10/h4-7,12H,1-3H3", "smiles": "CC(C)=NNS(=O)(=O)C1=CC=C(C)C=C1"}, {"compound_id": 3235722, "pref_name": "TETRASODIUM 4,4'-BIS[[P-[(P-SULPHONATOPHENYL)AZO]PHENYL]AZO]STILBENE-2,2'-DISULPHONATE", "inchikey": "NASIMPHPKIXGNK-FMRNPKMESA-J", "inchi": "InChI=1/C38H28N8O12S4.4Na/c47-59(48,49)35-19-15-31(16-20-35)41-39-27-7-11-29(12-8-27)43-45-33-5-3-25(37(23-33)61(53,54)55)1-2-26-4-6-34(24-38(26)62(56,57)58)46-44-30-13-9-28(10-14-30)40-42-32-17-21-36(22-18-32)60(50,51)52;;;;/h1-24H,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=CC4=CC=C(N=NC5=CC=C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])C=C5)C=C4S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-])C=C2)C=C1"}, {"compound_id": 3427899, "pref_name": "5-(2-CHLORO-4-FLUOROPHENYL)-1-(2,6-DICHLOROPHENYL)-7-(PIPERAZIN-1-YLMETHYL)-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE ", "inchikey": "BIMHPQLSNVDIIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22Cl3FN4O/c26-20-2-1-3-21(27)24(20)33-23-11-15(14-32-8-6-30-7-9-32)10-18(19(23)13-31-25(33)34)17-5-4-16(29)12-22(17)28/h1-5,10-12,30H,6-9,13-14H2,(H,31,34)", "smiles": "Fc1ccc(c(Cl)c1)c2cc(CN3CCNCC3)cc4N(C(=O)NCc24)c5c(Cl)cccc5Cl"}, {"compound_id": 3195730, "pref_name": "2,3,4-TRIMETHYL-3-PENTANOL", "inchikey": "FTPXXARYDFWPGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-6(2)7(3)8(4,5)9/h6-7,9H,1-5H3", "smiles": "CC(C)C(C)C(C)(C)O"}, {"compound_id": 3255644, "pref_name": "1,2,3,4-TETRAHYDROQUINOLIN-6-OL", "inchikey": "CTJSPUFGQNVJJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h3-4,6,10-11H,1-2,5H2", "smiles": "Oc1cc2c(NCCC2)cc1"}, {"compound_id": 3211064, "pref_name": "METHYLTRIENOLONE", "inchikey": "CCCIJQPRIXGQOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3", "smiles": "CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC12C"}, {"compound_id": 3456097, "pref_name": "(E)-2-(ISOPROPOXYIMINO)-N-METHYL-2-(2-PHENOXYPHENYL)ACETAMIDE", "inchikey": "VKCOVYNRTKPEFT-LVZFUZTISA-N", "inchi": "InChI=1S/C18H20N2O3/c1-13(2)23-20-17(18(21)19-3)15-11-7-8-12-16(15)22-14-9-5-4-6-10-14/h4-13H,1-3H3,(H,19,21)/b20-17+", "smiles": "CNC(=O)\\C(=N\\OC(C)C)\\c1ccccc1Oc2ccccc2"}, {"compound_id": 3231700, "pref_name": "HYDRAZINECARBOTHIOAMIDE, N-PHENYL-", "inchikey": "KKIGUVBJOHCXSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)", "smiles": "NNC(=S)Nc1ccccc1"}, {"compound_id": 3234841, "pref_name": "5'-O-(TRIPHENYLMETHYL)ADENOSINE", "inchikey": "UKCBMOADKGIZCV-UHFFFAOYSA-N", "inchi": "InChI=1/C29H27N5O4/c30-26-23-27(32-17-31-26)34(18-33-23)28-25(36)24(35)22(38-28)16-37-29(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22,24-25,28,35-36H,16H2,(H2,30,31,32)", "smiles": "OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)COC(C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6"}, {"compound_id": 3239454, "pref_name": "3,3-DIPHENYLPROPYLAMINE", "inchikey": "KISZTEOELCMZPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,16H2", "smiles": "NCCC(c1ccccc1)c1ccccc1"}, {"compound_id": 3436310, "pref_name": "4-(4-{[2-(4-(4-METHYLPHENYL)-1,3-THIAZOL-2-YL)HYDRAZONO]METHYL}-3-PHENYL-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "PGJVBKVTGYXTAN-RWPZCVJISA-N", "inchi": "InChI=1S/C26H22N6O2S2/c1-18-7-9-19(10-8-18)24-17-35-26(29-24)30-28-15-21-16-32(31-25(21)20-5-3-2-4-6-20)22-11-13-23(14-12-22)36(27,33)34/h2-17H,1H3,(H,29,30)(H2,27,33,34)/b28-15+", "smiles": "Cc1ccc(cc1)c2csc(N\\N=C\\c3cn(nc3c4ccccc4)c5ccc(cc5)S(=O)(=O)N)n2"}, {"compound_id": 2322420, "pref_name": "DICHLOROBENZYL ALCOHOL", "inchikey": "DBHODFSFBXJZNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2", "smiles": "OCc1ccc(Cl)cc1Cl"}, {"compound_id": 2126578, "pref_name": "EMIXUSTAT HYDROCHLORIDE", "inchikey": "BPZWRYOUJMDQSY-PKLMIRHRSA-N", "inchi": "InChI=1S/C16H25NO2.ClH/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13;/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2;1H/t16-;/m1./s1", "smiles": "Cl.NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1"}, {"compound_id": 3247162, "pref_name": "CHEMBL8214", "inchikey": "NGVDYAULSQKEGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO2/c1-5-6-7-12-9-15(18-4)13(8-11(2)16)10-14(12)17-3/h9-11H,5-8,16H2,1-4H3", "smiles": "CCCCC1=CC(=C(C=C1OC)CC(C)N)OC"}, {"compound_id": 3448023, "pref_name": "HINOKITIOL ACETATE", "inchikey": "MXIFGPOBQOJDNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O3/c1-8(2)10-5-4-6-11(14)12(7-10)15-9(3)13/h4-8H,1-3H3", "smiles": "CC(C)C1=CC=CC(=O)C(=C1)OC(=O)C"}, {"compound_id": 3122983, "pref_name": "VX-135", "inchikey": "XFJMOMBVBMXWCV-ZSNLZBCWSA-N", "inchi": "InChI=1S/C22H30N3O9PS/c1-13(2)32-19(28)14(3)24-35(36,34-15-8-6-5-7-9-15)31-12-16-18(27)22(4,30)20(33-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,36)(H,23,26,29)/t14-,16+,18+,20+,22+,35?/m0/s1", "smiles": "CC(C)OC(=O)[C@H](C)NP(=S)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1"}, {"compound_id": 3199937, "pref_name": "QUINOLINE, 2-(PHENYLTHIO)-", "inchikey": "BCOSVBKPHCKEII-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NS/c1-2-7-13(8-3-1)17-15-11-10-12-6-4-5-9-14(12)16-15/h1-11H", "smiles": "S(c1ccccc1)c1ccc2ccccc2n1"}, {"compound_id": 3434254, "pref_name": "4-CHLORO-N-(2-CHLORO-1-(4-(PENTYLOXY)PHENYL)ETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "HXZNWPXLUFJFAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27Cl2N3O2/c1-4-6-7-12-27-15-10-8-14(9-11-15)17(13-21)23-20(26)19-18(22)16(5-2)24-25(19)3/h8-11,17H,4-7,12-13H2,1-3H3,(H,23,26)", "smiles": "CCCCCOc1ccc(cc1)C(CCl)NC(=O)c2c(Cl)c(CC)nn2C"}, {"compound_id": 3256613, "pref_name": "1,2-CYCLOHEPTANEDIONE", "inchikey": "SLOCIJOTBVAMAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c8-6-4-2-1-3-5-7(6)9/h1-5H2", "smiles": "O=C1CCCCCC1=O"}, {"compound_id": 3427348, "pref_name": "2-ACETYL FURANONAPTHOQUINONE", "inchikey": "DPHUWDIXHNQOSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3", "smiles": "CC(=O)c1oc2C(=O)c3ccccc3C(=O)c2c1"}, {"compound_id": 3197841, "pref_name": "2-[(2-CYANOETHYL)[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL]AMINO]-1-METHYLETHYL ACETATE", "inchikey": "VBCYEBODOBFAPI-UHFFFAOYSA-N", "inchi": "InChI=1/C20H19Cl2N5O4/c1-13(31-14(2)28)12-26(9-3-8-23)16-6-4-15(5-7-16)24-25-20-18(21)10-17(27(29)30)11-19(20)22/h4-7,10-11,13H,3,9,12H2,1-2H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=C(Cl)C=C(C=C2Cl)[N+](=O)[O-])C=C1)CC(OC(=O)C)C"}, {"compound_id": 3238178, "pref_name": "TIN, DICHLORO[29H,31H-PHTHALOCYANINATO(2-)-N29,N30,N31,N32]-, (OC-6-12)-", "inchikey": "SDIGTTATIKXMSE-UHFFFAOYSA-L", "inchi": "InChI=1S/C32H16N8.2ClH.Sn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;/h1-16H;2*1H;/q-4;;;+6/p-2", "smiles": "Cl[Sn]123(Cl)n4c5N=C6N1C(=Nc7n2c(N=C8N3C(=Nc4c9ccccc59)c%10ccccc8%10)c%11ccccc7%11)c%12ccccc6%12"}, {"compound_id": 3206396, "pref_name": "DIISOBUTYL (4-METHOXYBENZYLIDENE)MALONATE", "inchikey": "AAUIXMHRSOGWSE-UHFFFAOYSA-N", "inchi": "InChI=1/C19H26O5/c1-13(2)11-23-18(20)17(19(21)24-12-14(3)4)10-15-6-8-16(22-5)9-7-15/h6-10,13-14H,11-12H2,1-5H3", "smiles": "O=C(OCC(C)C)C(=CC1=CC=C(OC)C=C1)C(=O)OCC(C)C"}, {"compound_id": 3211865, "pref_name": "P-CHLOROPHENYLACETIC ACID", "inchikey": "CDPKJZJVTHSESZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "C1=CC(=CC=C1CC(=O)O)Cl"}, {"compound_id": 3435297, "pref_name": "3-(3-((4-METHOXYPHENYL)DISULFANYL)-1H-1,2,4-TRIAZOL-5-YL)PYRIDINE", "inchikey": "CGZQOPQNWPTCBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4OS2/c1-19-11-4-6-12(7-5-11)20-21-14-16-13(17-18-14)10-3-2-8-15-9-10/h2-9H,1H3,(H,16,17,18)", "smiles": "COc1ccc(SSc2n[nH]c(n2)c3cccnc3)cc1"}, {"compound_id": 3210867, "pref_name": "4-AMINO-5,6-DIMETHYLTHIOENOL[2,3-D]PYRIMIDIN-2(1H)-ONE HYDROCHLORIDE", "inchikey": "PODYAMFFJJQMPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3OS/c1-3-4(2)13-7-5(3)6(9)10-8(12)11-7/h1-2H3,(H3,9,10,11,12)", "smiles": "Cc1c(sc2c1c(nc(=O)[nH]2)N)C.Cl;Cc1sc2NC(=O)N=C(N)c2c1C"}, {"compound_id": 3429985, "pref_name": "1-[2-(3-ETHOXY-PHENYL)-ETHYL]-3-THIAZOL-2-YL-THIOUREA ", "inchikey": "ZLAVJBBRIDICHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3OS2/c1-2-18-12-5-3-4-11(10-12)6-7-15-13(19)17-14-16-8-9-20-14/h3-5,8-10H,2,6-7H2,1H3,(H2,15,16,17,19)", "smiles": "CCOc1cccc(CCNC(=S)Nc2nccs2)c1"}, {"compound_id": 3250811, "pref_name": "3-SIALYLLACTOSAMINE", "inchikey": "MKNNYTWMAUAKMA-FHHHURIISA-N", "inchi": "InChI=1S/C23H40N2O18/c1-7(30)25-13-9(31)2-23(22(38)39,42-19(13)15(35)10(32)4-27)43-20-16(36)12(6-29)40-21(17(20)37)41-18(11(33)5-28)14(34)8(24)3-26/h3,8-21,27-29,31-37H,2,4-6,24H2,1H3,(H,25,30)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-/m0/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](N)C=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O"}, {"compound_id": 3207296, "pref_name": "TETRADECANOIC ACID, 1,1'-(METHYL(3,3,4,4,5,5,6,6,6-NONAFLUOROHEXYL)SILYLENE) ESTER", "inchikey": "GESMFLWHJHJCRF-UHFFFAOYSA-N", "inchi": "InChI=1/C35H61F9O4Si/c1-4-6-8-10-12-14-16-18-20-22-24-28(30(45)46)49(3,27-26-32(36,37)33(38,39)34(40,41)35(42,43)44)29(31(47)48)25-23-21-19-17-15-13-11-9-7-5-2/h28-29H,4-27H2,1-3H3,(H,45,46)(H,47,48)", "smiles": "CCCCCCCCCCCCC(C(O)=O)[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(CCCCCCCCCCCC)C(O)=O"}, {"compound_id": 3439409, "pref_name": "2-AMINO-6-(3-FLUORO-4-METHOXYL-PHENYLTHIO)-9-[2-(PHOSPHONOMETHOXY)ETHYL]PURINE BIS(2,2,2-TRIFLUOROETHYL)ESTER", "inchikey": "WPAVUVBTAZRKBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19F7N5O5PS/c1-33-13-3-2-11(6-12(13)20)38-16-14-15(29-17(27)30-16)31(9-28-14)4-5-34-10-37(32,35-7-18(21,22)23)36-8-19(24,25)26/h2-3,6,9H,4-5,7-8,10H2,1H3,(H2,27,29,30)", "smiles": "COc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cc1F"}, {"compound_id": 3427188, "pref_name": "5-{4-[4-(4-PHENOXY-2-PROPYL-PHENOXY)-BUTOXY]-PHENYL}-THIAZOLIDINE-2,4-DIONE ", "inchikey": "MZIXKXKPGPURRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29NO5S/c1-2-8-21-19-24(34-23-9-4-3-5-10-23)15-16-25(21)33-18-7-6-17-32-22-13-11-20(12-14-22)26-27(30)29-28(31)35-26/h3-5,9-16,19,26H,2,6-8,17-18H2,1H3,(H,29,30,31)", "smiles": "CCCc1cc(Oc2ccccc2)ccc1OCCCCOc3ccc(cc3)C4SC(=O)NC4=O"}, {"compound_id": 3235204, "pref_name": "1-CHLORO-8-NITRONAPHTHALENE", "inchikey": "QOHQXCPALCHOID-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClNO2/c11-8-5-1-3-7-4-2-6-9(10(7)8)12(13)14/h1-6H", "smiles": "[O-][N+](=O)c1cccc2cccc(Cl)c12"}, {"compound_id": 3255936, "pref_name": "3-ETHYL-2-[2-[[3-(2-HYDROXYETHYL)-6-METHOXY-5-METHYL-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-6-METHOXY-5-METHYLBENZOTHIAZOLIUM IODIDE", "inchikey": "FQITWMPLHQNZBR-UHFFFAOYSA-M", "inchi": "InChI=1/C27H33N2O3S2.HI/c1-7-19(13-26-28(8-2)20-11-17(3)22(31-5)15-24(20)33-26)14-27-29(9-10-30)21-12-18(4)23(32-6)16-25(21)34-27;/h11-16,30H,7-10H2,1-6H3;1H/q+1;/p-1", "smiles": "[I-].OCCN1C(SC2=CC(OC)=C(C=C21)C)=CC(=CC=3SC=4C=C(OC)C(=CC4[N+]3CC)C)CC"}, {"compound_id": 3258994, "pref_name": "HEXAHYDROPHTHALIC ANHYDRIDE", "inchikey": "MUTGBJKUEZFXGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2", "smiles": "O=C1OC(=O)C2CCCCC12"}, {"compound_id": 3195136, "pref_name": "PIGMENT VIOLET 29", "inchikey": "KJOLVZJFMDVPGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)", "smiles": "O=c1[nH]c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)[nH]c5=O"}, {"compound_id": 3199209, "pref_name": "1,1-BIS(BROMOMETHYL)CYCLOPROPANE", "inchikey": "GJCHFNVRRQTXHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Br2/c6-3-5(4-7)1-2-5/h1-4H2", "smiles": "BrCC1(CBr)CC1"}, {"compound_id": 3218698, "pref_name": "DISODIUM 5-[[2,4-DIHYDROXY-5-[(4-NITROPHENYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "LVGAADSJOUNIDE-UHFFFAOYSA-L", "inchi": "InChI=1/C28H18N8O13S2.2Na/c37-23-13-24(38)21(12-20(23)31-29-15-1-5-17(6-2-15)35(40)41)32-33-22-11-19(50(44,45)46)9-14-10-25(51(47,48)49)27(28(39)26(14)22)34-30-16-3-7-18(8-4-16)36(42)43;;/h1-13,37-39H,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC(=CC4=CC(=C(N=NC5=CC=C(C=C5)[N+](=O)[O-])C(O)=C34)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=CC2O)C=C1"}, {"compound_id": 3428185, "pref_name": "N-[4-(3-BROMO-PHENYLAMINO)-3-CYANO-7-METHOXY-QUINOLIN-6-YL]-ACRYLAMIDE ", "inchikey": "HKLOKSUROGEMSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15BrN4O2/c1-3-19(26)25-17-8-15-16(9-18(17)27-2)23-11-12(10-22)20(15)24-14-6-4-5-13(21)7-14/h3-9,11H,1H2,2H3,(H,23,24)(H,25,26)", "smiles": "COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)C=C"}, {"compound_id": 3460231, "pref_name": "2-BUTYL-1-[[(1H-TETRAZOLE-5-YL)BIPHENYL-4-YL]METHYL)]-N-(1H-BENZIMIDAZOL-5-YL)BENZAMIDE", "inchikey": "JYPXUXTWJKUTFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H29N7O/c1-2-3-13-30-34-28-20-25(33-32(40)24-9-5-4-6-10-24)18-19-29(28)39(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31-35-37-38-36-31/h4-12,14-20H,2-3,13,21H2,1H3,(H,33,40)(H,35,36,37,38)", "smiles": "CCCCc1nc2cc(NC(=O)c3ccccc3)ccc2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6"}, {"compound_id": 3429547, "pref_name": "L-EFLORNITHINE", "inchikey": "VLCYCQAOQCDTCN-ZCFIWIBFSA-N", "inchi": "InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1", "smiles": "NCCC[C@@](N)(C(F)F)C(=O)O"}, {"compound_id": 3242940, "pref_name": "12-OXAHEXADECANOLIDE", "inchikey": "MRMOPGVGWFNHIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O3/c16-15-11-7-5-3-1-2-4-6-8-12-17-13-9-10-14-18-15/h1-14H2", "smiles": "O=C1CCCCCCCCCCOCCCCO1"}, {"compound_id": 3206282, "pref_name": "ALPHA-HYDROXYETIZOLAM", "inchikey": "YRJXUAYHZCDGDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN4OS/c1-9(23)14-7-12-16(11-5-3-4-6-13(11)18)19-8-15-21-20-10(2)22(15)17(12)24-14/h3-7,9,23H,8H2,1-2H3", "smiles": "CC(c1cc2C(=NCc3nnc(C)n3c2s1)c1ccccc1Cl)O"}, {"compound_id": 3193896, "pref_name": "2,2'-DIMETHYLBENZIDINE", "inchikey": "QYIMZXITLDTULQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2/h3-8H,15-16H2,1-2H3", "smiles": "Cc1c(ccc(N)c1)c1c(C)cc(N)cc1"}, {"compound_id": 3237591, "pref_name": "NIFLUMIC ACID MET 43 -538", "inchikey": "DICMEWAARBCYIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F3N2O11S/c20-19(21,22)8-3-1-4-9(7-8)24-15-10(5-2-6-23-15)17(29)34-18-12(26)13(35-36(30,31)32)11(25)14(33-18)16(27)28/h1-7,11-14,18,25-26H,(H,23,24)(H,27,28)(H,30,31,32)", "smiles": "FC(F)(c1cc(Nc2ncccc2C(OC3C(O)C(OS(=O)(O)=O)C(O)C(C(O)=O)O3)=O)ccc1)F"}, {"compound_id": 3236921, "pref_name": "HYDROXYPYRIDINE TARTRATE", "inchikey": "FGPOMQRJLFEKCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO6/c11-6(8(13)14)7(12)9(15)16-5-3-1-2-4-10-5/h1-4,6-7,11-12H,(H,13,14)", "smiles": "OC(C(O)C(=O)Oc1ccccn1)C(O)=O"}, {"compound_id": 3244163, "pref_name": "3-METHYL-1-(2-PIPERIDINOPHENYL)-1-BUTYLAMINE, (S)-", "inchikey": "CARYLRSDNWJCJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N2/c1-13(2)12-15(17)14-8-4-5-9-16(14)18-10-6-3-7-11-18/h4-5,8-9,13,15H,3,6-7,10-12,17H2,1-2H3", "smiles": "CC(C)CC(N)c1ccccc1N1CCCCC1"}, {"compound_id": 3432576, "pref_name": "TRIALLATE", "inchikey": "MWBPRDONLNQCFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3", "smiles": "CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl"}, {"compound_id": 3248648, "pref_name": "N-(2-CHLORO-6-METHYLPHENYL)-2-[(6-CHLORO-2-METHYLPYRIMIDIN-4-YL)AMINO]-1,3-THIAZOLE-5-CARBOXAMIDE", "inchikey": "LMXUWARKUIELGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl2N5OS/c1-8-4-3-5-10(17)14(8)23-15(24)11-7-19-16(25-11)22-13-6-12(18)20-9(2)21-13/h3-7H,1-2H3,(H,23,24)(H,19,20,21,22)", "smiles": "Cc1nc(Cl)cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)n1"}, {"compound_id": 3434458, "pref_name": "(Z)-2-CHLORO-5-((2-(2-(5-CHLOROFURAN-2-YL)-1-NITROVINYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)PYRIDINE HYDROCHLORIC ACID SALT", "inchikey": "WQFLJEVSXLZREF-OZLKFZLXSA-N", "inchi": "InChI=1S/C15H12Cl2N4O3.ClH/c16-13-3-1-10(8-19-13)9-20-6-5-18-15(20)12(21(22)23)7-11-2-4-14(17)24-11;/h1-4,7-8H,5-6,9H2;1H/b12-7-;", "smiles": "Cl.[O-][N+](=O)\\C(=C/c1oc(Cl)cc1)\\C2=NCCN2Cc3ccc(Cl)nc3"}, {"compound_id": 3444460, "pref_name": "7-CHLORO-6-(4-IODOPHENYLAMINO)QUINOLINE-5,8-DIONE", "inchikey": "RKJTYZLOFJGWLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8ClIN2O2/c16-11-13(19-9-5-3-8(17)4-6-9)14(20)10-2-1-7-18-12(10)15(11)21/h1-7,19H", "smiles": "ClC1=C(Nc2ccc(I)cc2)C(=O)c3cccnc3C1=O"}, {"compound_id": 3203051, "pref_name": "2,6-DIBROMO-4-NITROANILINE", "inchikey": "YMZIFDLWYUSZCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2", "smiles": "Nc1c(Br)cc(cc1Br)N(=O)=O"}, {"compound_id": 3261661, "pref_name": "TP_2921", "inchikey": "DFCDXLUCVONGJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10Cl4O6/c21-15-13(19(27)28)14(16(22)18(24)17(15)23)20(29)9-3-1-7(25)5-11(9)30-12-6-8(26)2-4-10(12)20/h1-6,25-26,29H,(H,27,28)", "smiles": "OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1(O)c2ccc(O)cc2Oc2cc(O)ccc12"}, {"compound_id": 3448520, "pref_name": "5,6-DICHLOROISOBENZOFURAN-1,3-DIONE", "inchikey": "ULSOWUBMELTORB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h1-2H", "smiles": "Clc1cc2C(=O)OC(=O)c2cc1Cl"}, {"compound_id": 3439376, "pref_name": "1-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-3,5,5-TRIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "GCZDKWNTPKKZTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21N5O2/c34-26-28(21-12-4-1-5-13-21,22-14-6-2-7-15-22)31(27(35)33(26)23-16-8-3-9-17-23)20-32-25-19-11-10-18-24(25)29-30-32/h1-19H,20H2", "smiles": "O=C1N(Cn2nnc3ccccc23)C(C(=O)N1c4ccccc4)(c5ccccc5)c6ccccc6"}, {"compound_id": 3443030, "pref_name": "10-(4'-N-[(BETA-HYDROXYETHYL)PIPERAZINE]BUTYL)-1,3-DIMETHYL-10H-ACRIDINONE", "inchikey": "ZWEJQZRFHRJNTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33N3O2/c1-19-17-20(2)24-23(18-19)28(22-8-4-3-7-21(22)25(24)30)10-6-5-9-26-11-13-27(14-12-26)15-16-29/h3-4,7-8,17-18,29H,5-6,9-16H2,1-2H3", "smiles": "Cc1cc(C)c2C(=O)c3ccccc3N(CCCCN4CCN(CCO)CC4)c2c1"}, {"compound_id": 3455168, "pref_name": "(6-ISOPROPYL-2-THIOXO-4H-2LAMBDA*5*-BENZO[1,3,2]DIOXAPHOSPHININ-2-YL)-PROPYL-AMINE", "inchikey": "IBSHSKDTANMKGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20NO2PS/c1-4-7-14-17(18)15-9-12-8-11(10(2)3)5-6-13(12)16-17/h5-6,8,10H,4,7,9H2,1-3H3,(H,14,18)", "smiles": "CCCNP1(=S)OCc2cc(ccc2O1)C(C)C"}, {"compound_id": 3248797, "pref_name": "DIMETHYLAMINE-EPICHLOROHYDRIN, COPOLYMER", "inchikey": "BUAXCDYBNXEWEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO.C2H7N/c4-1-3-2-5-3;1-3-2/h3H,1-2H2;3H,1-2H3", "smiles": "CNC.ClCC1CO1"}, {"compound_id": 3430627, "pref_name": "URSONIC ACID", "inchikey": "MUCRYNWJQNHDJH-OADIDDRXSA-N", "inchi": "InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O"}, {"compound_id": 3258871, "pref_name": "1-CHLORO-1,1,2-TRIFLUORO-2-IODOETHANE", "inchikey": "XONGRFUEHPBOBB-UHFFFAOYSA-N", "inchi": "InChI=1/C2HClF3I/c3-2(5,6)1(4)7/h1H", "smiles": "FC(I)C(F)(F)Cl"}, {"compound_id": 3196656, "pref_name": "ISODECYL NONYL PHTHALATE", "inchikey": "KWZPQPGUAYDHMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H44O4/c1-4-5-6-7-8-11-16-21-30-26(28)24-19-14-15-20-25(24)27(29)31-22-17-12-9-10-13-18-23(2)3/h14-15,19-20,23H,4-13,16-18,21-22H2,1-3H3", "smiles": "CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C"}, {"compound_id": 3429465, "pref_name": "{(1S)-5-[3-(4-PYRIMIDIN-5-YLPHENOXY)PROPOXY]-2,3-DIHYDRO-1H-INDEN-1-YL}ACETIC ACID ", "inchikey": "NDYAVUSEOIDPAZ-IBGZPJMESA-N", "inchi": "InChI=1S/C24H24N2O4/c27-24(28)13-19-3-2-18-12-22(8-9-23(18)19)30-11-1-10-29-21-6-4-17(5-7-21)20-14-25-16-26-15-20/h4-9,12,14-16,19H,1-3,10-11,13H2,(H,27,28)/t19-/m0/s1", "smiles": "OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4cncnc4)ccc12"}, {"compound_id": 3441301, "pref_name": "N-(4,6-DIPROPYLPYRIMIDIN-2-YLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "AFQFYGQKPPNEKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38N4O4S/c1-3-13-18-17-19(14-4-2)25-22(24-18)26-23(29)27-32(30,31)21-16-12-10-8-6-5-7-9-11-15-20(21)28/h17,21H,3-16H2,1-2H3,(H2,24,25,26,27,29)", "smiles": "CCCc1cc(CCC)nc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)n1"}, {"compound_id": 3444470, "pref_name": "3-(3,4-DIHYDROXYPHENYL)-N-(5-(N-O-TOLYLSULFAMOYL)NAPHTHALEN-1-YL)ACRYLAMIDE", "inchikey": "QGQSMDFIBQTYHF-FYWRMAATSA-N", "inchi": "InChI=1S/C26H22N2O5S/c1-17-6-2-3-9-21(17)28-34(32,33)25-11-5-7-19-20(25)8-4-10-22(19)27-26(31)15-13-18-12-14-23(29)24(30)16-18/h2-16,28-30H,1H3,(H,27,31)/b15-13+", "smiles": "Cc1ccccc1NS(=O)(=O)c2cccc3c(NC(=O)\\C=C\\c4ccc(O)c(O)c4)cccc23"}, {"compound_id": 3440411, "pref_name": "(E)-METHYL 2-(2-((2-((E)-3-(3-BROMOPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "JFZWUHYLTBAZEK-VYJCLQOASA-N", "inchi": "InChI=1S/C27H23BrO5/c1-31-18-24(27(30)32-2)22-11-4-3-9-20(22)17-33-26-13-6-5-12-23(26)25(29)15-14-19-8-7-10-21(28)16-19/h3-16,18H,17H2,1-2H3/b15-14+,24-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccccc2C(=O)\\C=C\\c3cccc(Br)c3"}, {"compound_id": 3217510, "pref_name": "DIHYDROLANOSTEROL", "inchikey": "MBZYKEVPFYHDOH-XCEBNUDKSA-N", "inchi": "InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25?,26+,28-,29-,30+/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)C4CC3"}, {"compound_id": 3453325, "pref_name": "1-(3,5-DICHLOROPHENYL)-3-ETHOXYUREA", "inchikey": "LMDYQCYDKJEGEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2O2/c1-2-15-13-9(14)12-8-4-6(10)3-7(11)5-8/h3-5H,2H2,1H3,(H2,12,13,14)", "smiles": "CCONC(=O)Nc1cc(Cl)cc(Cl)c1"}, {"compound_id": 3224489, "pref_name": "N-ACETYLGALACTOSAMINE 6-SULFATE", "inchikey": "NHZWETQZLORZIR-OSMVPFSASA-N", "inchi": "InChI=1S/C8H15NO9S/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H,15,16,17)/t5-,6+,7+,8-/m0/s1", "smiles": "CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO[S](O)(=O)=O"}, {"compound_id": 3437387, "pref_name": "2-(3-(3-HYDROXYBENZYLIDENE)-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "YZTYXGMWVCMDJQ-RIYZIHGNSA-N", "inchi": "InChI=1S/C19H17NO4/c1-12-4-2-7-16-18(12)20(11-17(22)23)10-14(19(16)24)8-13-5-3-6-15(21)9-13/h2-9,21H,10-11H2,1H3,(H,22,23)/b14-8+", "smiles": "Cc1cccc2C(=O)\\C(=C\\c3cccc(O)c3)\\CN(CC(=O)O)c12"}, {"compound_id": 3198619, "pref_name": "9-OCTADECENOIC ACID (9Z)-, OCTYL ESTER", "inchikey": "QTDSLDJPJJBBLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h14-15H,3-13,16-25H2,1-2H3/b15-14-", "smiles": "CCCCCCCCOC(=O)CCCCCCC/C=CCCCCCCCC"}, {"compound_id": 3249747, "pref_name": "ANABASINE", "inchikey": "MTXSIJUGVMTTMU-JTQLQIEISA-N", "inchi": "InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1", "smiles": "C1CCN[C@@H](C1)C2=CN=CC=C2"}, {"compound_id": 2319384, "pref_name": "DAIDZEIN", "inchikey": "ZQSIJRDFPHDXIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H", "smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12"}, {"compound_id": 3441396, "pref_name": "1-METHOXY-2-BUTOXYBENZENE", "inchikey": "FDGYZZIZZAXOEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-3-4-9-13-11-8-6-5-7-10(11)12-2/h5-8H,3-4,9H2,1-2H3", "smiles": "CCCCOc1ccccc1OC"}, {"compound_id": 3429824, "pref_name": "5-ACETOXY-8-CHLORO-6-METHYL-1,4-NAPHTHOQUINONE ", "inchikey": "SYESQLWAROQYJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO4/c1-6-5-8(14)11-9(16)3-4-10(17)12(11)13(6)18-7(2)15/h3-5H,1-2H3", "smiles": "CC(=O)Oc1c(C)cc(Cl)c2C(=O)C=CC(=O)c12"}, {"compound_id": 3218445, "pref_name": "DIISOTRIDECYL ADIPATE", "inchikey": "WPUKZOKYKHYASK-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H62O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-35-31(33)25-19-20-26-32(34)36-28-22-16-12-8-6-10-14-18-24-30(3)4/h29-30H,5-28H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3437204, "pref_name": "2-{4-[2-(1H-INDOL-3-YL)ETHYL]-3-(4-METHYLBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}-N'-(PYRROL-2-YLMETHYLIDEN)ACETOHYDRAZIDE", "inchikey": "BSEVBDOXBOJIQR-OCSSWDANSA-N", "inchi": "InChI=1S/C27H27N7O2/c1-19-8-10-20(11-9-19)15-25-32-34(18-26(35)31-30-17-22-5-4-13-28-22)27(36)33(25)14-12-21-16-29-24-7-3-2-6-23(21)24/h2-11,13,16-17,28-29H,12,14-15,18H2,1H3,(H,31,35)/b30-17+", "smiles": "Cc1ccc(CC2=NN(CC(=O)N\\N=C\\c3ccc[nH]3)C(=O)N2CCc4c[nH]c5ccccc45)cc1"}, {"compound_id": 3456440, "pref_name": "3-(4-TERT-BUTYLPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "IOMGOZDEWSEFKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15F3OS/c1-12(2,3)9-4-6-10(7-5-9)18-8-11(17)13(14,15)16/h4-7H,8H2,1-3H3", "smiles": "CC(C)(C)c1ccc(SCC(=O)C(F)(F)F)cc1"}, {"compound_id": 3205485, "pref_name": "(E)-11-TETRADECEN-1-OL ACETATE", "inchikey": "YJINQJFQLQIYHX-SNAWJCMRSA-N", "inchi": "InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5H,3,6-15H2,1-2H3/b5-4+", "smiles": "CCC=CCCCCCCCCCCOC(C)=O"}, {"compound_id": 3436805, "pref_name": "6-IODO-2-[2-(PHENYLAMINO)BENZYL]-3-[5-(2-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YLAMINO]QUINAZOLIN-4(3H)-ONE", "inchikey": "XGGDPGBLSIITRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H27IN6O2/c1-40-28-14-8-6-12-23(28)27-19-29(36-35-27)37-38-30(34-26-16-15-21(32)18-24(26)31(38)39)17-20-9-5-7-13-25(20)33-22-10-3-2-4-11-22/h2-16,18,27,33,35H,17,19H2,1H3,(H,36,37)", "smiles": "COc1ccccc1C2CC(=NN2)NN3C(=Nc4ccc(I)cc4C3=O)Cc5ccccc5Nc6ccccc6"}, {"compound_id": 3430227, "pref_name": "N-(4-BROMOPHENYL)-2-(2-(3-BROMOPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "OGUHAXKHCWQRJN-PYCFMQQDSA-N", "inchi": "InChI=1S/C18H15Br2N3OS/c1-23-16(10-17(24)21-14-7-5-12(19)6-8-14)11-25-18(23)22-15-4-2-3-13(20)9-15/h2-9,11H,10H2,1H3,(H,21,24)/b22-18-", "smiles": "CN1C(=CS/C/1=N\\c2cccc(Br)c2)CC(=O)Nc3ccc(Br)cc3"}, {"compound_id": 3454252, "pref_name": "N'-TERT-BUTYL-N'-(CYCLOHEXANECARBONYL)BENZOHYDRAZIDE", "inchikey": "QLOVGCRKIODXGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4,6-7,10-11,15H,5,8-9,12-13H2,1-3H3,(H,19,21)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)C2CCCCC2"}, {"compound_id": 3231285, "pref_name": "BENZENESULFONAMIDE, 4-[(4-AMINO-5-METHOXY-2-METHYLPHENYL)AZO]-N,N-DIMETHYL-", "inchikey": "DBZDIZIHYNYEMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O3S/c1-11-9-14(17)16(23-4)10-15(11)19-18-12-5-7-13(8-6-12)24(21,22)20(2)3/h5-10H,17H2,1-4H3/b19-18-", "smiles": "COc1cc(N=Nc2ccc(cc2)S(=O)(=O)N(C)C)c(C)cc1N"}, {"compound_id": 3440424, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((4-((E)-3-M-TOLYLACRYLOYL)PHENOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "XQQBXUBPMBSVIX-BXVHRFKBSA-N", "inchi": "InChI=1S/C28H26O5/c1-20-7-6-8-21(17-20)11-16-27(29)22-12-14-24(15-13-22)33-18-23-9-4-5-10-25(23)26(19-31-2)28(30)32-3/h4-17,19H,18H2,1-3H3/b16-11+,26-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3cccc(C)c3"}, {"compound_id": 3254219, "pref_name": "N-METHYLTETRADECYLAMINE", "inchikey": "QWERMLCFPMTLTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-2/h16H,3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCCNC"}, {"compound_id": 2126473, "pref_name": "DIHYDROCODEINE", "inchikey": "RBOXVHNMENFORY-DNJOTXNNSA-N", "inchi": "InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1", "smiles": "COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341"}, {"compound_id": 3431833, "pref_name": "VALIDOXYLAMINE A", "inchikey": "YCJYNBLLJHFIIW-MBABXGOBSA-N", "inchi": "InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1", "smiles": "OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3453443, "pref_name": "N-(4-ETHYLPHENYL)CINNAMAMIDE", "inchikey": "GIKXDECTKUYAMO-JLHYYAGUSA-N", "inchi": "InChI=1S/C17H17NO/c1-2-14-8-11-16(12-9-14)18-17(19)13-10-15-6-4-3-5-7-15/h3-13H,2H2,1H3,(H,18,19)/b13-10+", "smiles": "CCc1ccc(NC(=O)\\C=C\\c2ccccc2)cc1"}, {"compound_id": 3434767, "pref_name": "(1R,5R,7AR)-1-(FURAN-3-YL)-4,7A-DIMETHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-5-YL 8-METHOXYQUINOLINE-2-CARBOXYLATE", "inchikey": "UPPGEUNCVLUCCO-WSUBETFTSA-N", "inchi": "InChI=1S/C25H23NO6/c1-14-18(9-11-25(2)20(14)24(28)32-22(25)16-10-12-30-13-16)31-23(27)17-8-7-15-5-4-6-19(29-3)21(15)26-17/h4-8,10,12-13,18,22H,9,11H2,1-3H3/t18-,22+,25-/m1/s1", "smiles": "COc1cccc2ccc(nc12)C(=O)O[C@@H]3CC[C@@]4(C)[C@@H](OC(=O)C4=C3C)c5cocc5"}, {"compound_id": 3230719, "pref_name": "BENZOIC ACID, 2-(METHYLAMINO)-", "inchikey": "WVMBPWMAQDVZCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)", "smiles": "CNc1c(cccc1)C(=O)O"}, {"compound_id": 3214537, "pref_name": "FURFURYL ACRYLATE", "inchikey": "BHPLCUDMENJIRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-2-8(9)11-6-7-4-3-5-10-7/h2-5H,1,6H2", "smiles": "C=CC(=O)OCc1ccco1"}, {"compound_id": 3203086, "pref_name": "1-(METHYLTHIO)PROPAN-2-OL", "inchikey": "VHMYGROEIUZTQW-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10OS/c1-4(5)3-6-2/h4-5H,3H2,1-2H3", "smiles": "OC(C)CSC"}, {"compound_id": 3436511, "pref_name": "2-[(Z)-(5-NITROFURAN-2-YL)METHYLIDENE]-N,N-DIPROP-2-ENYLHYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "ZKQQBEMQNLNWBB-LCYFTJDESA-N", "inchi": "InChI=1S/C12H14N4O3S/c1-3-7-15(8-4-2)12(20)14-13-9-10-5-6-11(19-10)16(17)18/h3-6,9H,1-2,7-8H2,(H,14,20)/b13-9-", "smiles": "[O-][N+](=O)c1oc(\\C=N/NC(=S)N(CC=C)CC=C)cc1"}, {"compound_id": 2125031, "pref_name": "POTASSIUM IODIDE", "inchikey": "NLKNQRATVPKPDG-UHFFFAOYSA-M", "inchi": "InChI=1S/HI.K/h1H;/q;+1/p-1", "smiles": "[I-].[K+]"}, {"compound_id": 3260421, "pref_name": "1,3-BENZENEDIMETHANAMINE", "inchikey": "FDLQZKYLHJJBHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2", "smiles": "NCc1cccc(CN)c1"}, {"compound_id": 3449911, "pref_name": "RAC-(E)-2-METHOXY-N-METHYL-2-(2-((1-P-TOLYLETHYLIDENEAMINOOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "INQQLEKUCUYPMP-PXLXIMEGSA-N", "inchi": "InChI=1S/C20H24N2O3/c1-14-9-11-16(12-10-14)15(2)22-25-13-17-7-5-6-8-18(17)19(24-4)20(23)21-3/h5-12,19H,13H2,1-4H3,(H,21,23)/b22-15+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccc(C)cc2"}, {"compound_id": 3452646, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(2-NAPHTHAMIDO)PROPANETHIOATE", "inchikey": "IPHHXOATUSFRQT-LEWJYISDSA-N", "inchi": "InChI=1S/C29H27NO2S/c1-20(18-22-12-14-25(15-13-22)23-8-4-3-5-9-23)33-29(32)21(2)30-28(31)27-17-16-24-10-6-7-11-26(24)19-27/h3-17,19-21H,18H2,1-2H3,(H,30,31)/t20-,21+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)c3ccc4ccccc4c3"}, {"compound_id": 3203624, "pref_name": "N-[BENZOXYCARBONYL]-O-[TERT-BUTYL]-L-SERINE", "inchikey": "TXDGEONUWGOCJG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H21NO5/c1-15(2,3)21-10-12(13(17)18)16-14(19)20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)O)COC(C)(C)C"}, {"compound_id": 3235746, "pref_name": "3,3'-DIBROMOBIPHENYL", "inchikey": "LPLLWKZDMKTEMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H", "smiles": "BrC1=CC(=CC=C1)C1=CC(Br)=CC=C1;Brc1cccc(c1)c2cccc(Br)c2"}, {"compound_id": 2128478, "pref_name": "TIRAPAZAMINE", "inchikey": "ORYDPOVDJJZGHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4H,(H2,8,9)", "smiles": "Nc1n[n+]([O-])c2ccccc2[n+]1[O-]"}, {"compound_id": 3460984, "pref_name": "3,5-DICHLOROANTHRANILIC ACID", "inchikey": "KTHTXLUIEAIGCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)", "smiles": "Nc1c(Cl)cc(Cl)cc1C(=O)O"}, {"compound_id": 3258178, "pref_name": "1H,1H,2H,2H-PERFLUORODODECYLTRICHLOROSILANE", "inchikey": "ZFUVZJADECZZMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl3F21Si/c13-37(14,15)2-1-3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)36/h1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl"}, {"compound_id": 3245196, "pref_name": "1H,1H,3H-PERFLUORO(2,4-DIMETHYLPENTAN-1-OL)", "inchikey": "PCGUNVYNJIFBQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F12O/c8-2(3(9,1-20)5(11,12)13)4(10,6(14,15)16)7(17,18)19/h2,20H,1H2", "smiles": "OCC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3202389, "pref_name": "5-ETHYL-2,3-PYRIDINEDICARBOXYLIC ACID", "inchikey": "MTAVBTGOXNGCJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14)", "smiles": "CCc1cnc(C(=O)O)c(c1)C(=O)O"}, {"compound_id": 3228926, "pref_name": "2,2,4,4,6-PENTAKIS[(2,2,3,3,4,4,5,5,6,6,7,7-DODECAFLUOROHEPTYL)OXY]-6-[(2,2,7,7-TETRAFLUOROHEPTYL)OXY]-1,3,5,2LAMBDA~5~,4LAMBDA~5~,6LAMBDA~5~-TRIAZATRIPHOSPHININE", "inchikey": "NYIFVLKUMGMTPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H26F64N3O6P3/c43-11(44)3-1-2-4-17(55,56)5-110-116(111-6-18(57,58)28(77,78)38(97,98)33(87,88)23(67,68)12(45)46)107-117(112-7-19(59,60)29(79,80)39(99,100)34(89,90)24(69,70)13(47)48,113-8-20(61,62)30(81,82)40(101,102)35(91,92)25(71,72)14(49)50)109-118(108-116,114-9-21(63,64)31(83,84)41(103,104)36(93,94)26(73,74)15(51)52)115-10-22(65,66)32(85,86)42(105,106)37(95,96)27(75,76)16(53)54/h11-16H,1-10H2", "smiles": "FC(F)CCCCC(F)(F)COP1(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)=NP(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)=N1"}, {"compound_id": 3453223, "pref_name": "4-PHENYL-5-{[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]METHYL}-4H-1,2,4-TRIAZOLE-3(2H)-THIONE ", "inchikey": "PSHQKXPEBWWXSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N6S2/c30-22-26-24-20(28(22)18-12-6-2-7-13-18)16-31-23-27-25-21(17-10-4-1-5-11-17)29(23)19-14-8-3-9-15-19/h1-15H,16H2,(H,26,30)", "smiles": "Sc1nnc(CSc2nnc(c3ccccc3)n2c4ccccc4)n1c5ccccc5"}, {"compound_id": 3208955, "pref_name": "1-[2-DEOXY-3,5-BIS-O-(4-METHYLBENZOYL)-\u0392-L-ERYTHRO-PENTOFURANOSYL]-5-METHYL-2,4(1H,3H)-PYRIMIDINEDIONE", "inchikey": "PUSZQUJVSQNJEI-FSSWDIPSSA-N", "inchi": "InChI=1S/C26H26N2O7/c1-15-4-8-18(9-5-15)24(30)33-14-21-20(35-25(31)19-10-6-16(2)7-11-19)12-22(34-21)28-13-17(3)23(29)27-26(28)32/h4-11,13,20-22H,12,14H2,1-3H3,(H,27,29,32)/t20-,21+,22+/m1/s1", "smiles": "Cc1ccc(cc1)C(=O)OCC1OC(CC1OC(=O)c1ccc(C)cc1)n1cc(C)c(=O)[nH]c1=O"}, {"compound_id": 3261203, "pref_name": "1,7-OCTADIENE", "inchikey": "XWJBRBSPAODJER-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2", "smiles": "C=CCCCCC=C"}, {"compound_id": 3262337, "pref_name": "1-HYDROXY-4-((2-METHOXYPHENYL)AMINO)ANTHRAQUINONE", "inchikey": "OYLXVFVDAAGGPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO4/c1-26-17-9-5-4-8-14(17)22-15-10-11-16(23)19-18(15)20(24)12-6-2-3-7-13(12)21(19)25/h2-11,22-23H,1H3", "smiles": "COc1ccccc1Nc1c2C(=O)c3ccccc3C(=O)c2c(O)cc1"}, {"compound_id": 3239686, "pref_name": "THEBACON", "inchikey": "RRJQTGHQFYTZOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3", "smiles": "COc1ccc2CC3C4CC=C(OC(C)=O)C5Oc1c2C45CCN3C"}, {"compound_id": 3226197, "pref_name": "2-(2-METHOXYPHENYL)-1H-BENZIMIDAZOLE", "inchikey": "JNFBDHNAZPBWTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16)", "smiles": "COc1ccccc1-c1nc2ccccc2[nH]1"}, {"compound_id": 3433582, "pref_name": "ETHYL 3-(5-(1,3-DIOXOISOINDOLIN-2-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)PROPANOATE", "inchikey": "FWNBPTQPIMWNER-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15FN2O4S2/c1-2-27-17(24)7-8-28-20-22-14-10-15(13(21)9-16(14)29-20)23-18(25)11-5-3-4-6-12(11)19(23)26/h3-6,9-10H,2,7-8H2,1H3", "smiles": "CCOC(=O)CCSc1nc2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2s1"}, {"compound_id": 3205345, "pref_name": "RANITIDINE TP 38", "inchikey": "SPCAMUHZAISWDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N3O2S/c1-6-5(4-8(9)10)7-2-3-11/h5-7,11H,2-4H2,1H3", "smiles": "CNC(C[N+]([O-])=O)NCCS"}, {"compound_id": 3426586, "pref_name": "4'-HYDROXYCHALCONE", "inchikey": "UAHGNXFYLAJDIN-IZZDOVSWSA-N", "inchi": "InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+", "smiles": "Oc1ccc(cc1)C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3437277, "pref_name": "3-(5-CHLORO-2-OXOINDOLIN-3-YLIDENEAMINO)-2-[4-(DIMETHYLAMINO)PHENYL]THIAZOLIDIN-4-ONE", "inchikey": "RXUQITKQUALJFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN4O2S/c1-23(2)13-6-3-11(4-7-13)19-24(16(25)10-27-19)22-17-14-9-12(20)5-8-15(14)21-18(17)26/h3-9,19H,10H2,1-2H3,(H,21,22,26)", "smiles": "CN(C)c1ccc(cc1)C2SCC(=O)N2\\N=C\\3/C(=O)Nc4ccc(Cl)cc34"}, {"compound_id": 3249942, "pref_name": "3-HYDROXY-2P,3P-DIMETHOXYFLAVONE", "inchikey": "KEUIFZDBIBQKJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5/c1-20-13-9-5-7-11(16(13)21-2)17-15(19)14(18)10-6-3-4-8-12(10)22-17/h3-9,19H,1-2H3", "smiles": "COc1cccc(c1OC)c1c(c(=O)c2ccccc2o1)O"}, {"compound_id": 3225070, "pref_name": "CHOLEST-5-EN-3\u00df-YL PHENYLACETATE", "inchikey": "JHFRODPXYCPTCM-WASXNZKASA-N", "inchi": "InChI=1/C35H52O2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(37-33(36)22-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CC=5C=CC=CC5"}, {"compound_id": 3246769, "pref_name": "ESTRAPRONICATE", "inchikey": "FXMSQUVSUXBBAB-TXDQRGGKSA-N", "inchi": "InChI=1/C27H31NO4/c1-3-25(29)31-19-7-9-20-17(15-19)6-8-22-21(20)12-13-27(2)23(22)10-11-24(27)32-26(30)18-5-4-14-28-16-18/h4-5,7,9,14-16,21-24H,3,6,8,10-13H2,1-2H3", "smiles": "O=C(OC1CCC2C3CCC4=CC(OC(=O)CC)=CC=C4C3CCC12C)C=5C=NC=CC5"}, {"compound_id": 3214650, "pref_name": "ADENOSINE CYCLIC 3',5'-(HYDROGEN PHOSPHATE) 2'-(HYDROGEN SUCCINATE)", "inchikey": "QNPSLGPIZRJDAN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16N5O9P/c15-12-9-13(17-4-16-12)19(5-18-9)14-11(27-8(22)2-1-7(20)21)10-6(26-14)3-25-29(23,24)28-10/h4-6,10-11,14H,1-3H2,(H,20,21)(H,23,24)(H2,15,16,17)", "smiles": "O=C(O)CCC(=O)OC1C(OC2COP(=O)(O)OC21)N3C=NC=4C(=NC=NC43)N"}, {"compound_id": 3255509, "pref_name": "(Z)-DOCOS-13-ENOL", "inchikey": "CFOQKXQWGLAKSK-KTKRTIGZSA-N", "inchi": "InChI=1/C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h9-10,23H,2-8,11-22H2,1H3", "smiles": "OCCCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3217747, "pref_name": "NORBORN-5-EN-2-YLACRYLIC ACID", "inchikey": "CLLPFPUXZSRSMI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-6(10(11)12)9-5-7-2-3-8(9)4-7/h2-3,7-9H,1,4-5H2,(H,11,12)", "smiles": "O=C(O)C(=C)C1CC2C=CC1C2"}, {"compound_id": 3431074, "pref_name": "(S)-2-(4-(6-(1-HYDROXY-3-METHYLBUTAN-2-YLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)PHENYL)ACETIC ACID", "inchikey": "VSUJNPZYUCEIKS-OAHLLOKOSA-N", "inchi": "InChI=1S/C19H22N4O3/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(4-6-14)9-19(25)26/h3-8,10,12,15,24H,9,11H2,1-2H3,(H,21,22)(H,25,26)/t15-/m1/s1", "smiles": "CC(C)[C@@H](CO)Nc1ccc2ncc(c3ccc(CC(=O)O)cc3)n2n1"}, {"compound_id": 3427982, "pref_name": "2-(5-BROMO-4-CHLORO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYL-TETRAHYDRO-FURAN-3,4-DIOL ", "inchikey": "DFNJWJLLEXCFOV-TZQXKBMNSA-N", "inchi": "InChI=1S/C11H11BrClN3O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3/t4-,7-,8-,11-/m1/s1", "smiles": "C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(Br)c3c(Cl)ncnc23"}, {"compound_id": 3224672, "pref_name": "ANCYMIDOL", "inchikey": "HUTDUHSNJYTCAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3", "smiles": "COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O"}, {"compound_id": 3455717, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(4-CYANO-2-METHYL-6-(2-METHYL-1-(S-METHYLSULFONIMIDOYL)PROPAN-2-YLCARBAMOYL)PHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "MSRCIGLFHONFJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23BrClN7O3S/c1-13-8-14(11-26)9-15(21(33)30-23(2,3)12-36(4,27)35)19(13)29-22(34)17-10-18(24)31-32(17)20-16(25)6-5-7-28-20/h5-10,27H,12H2,1-4H3,(H,29,34)(H,30,33)", "smiles": "Cc1cc(cc(C(=O)NC(C)(C)CS(=N)(=O)C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)C#N"}, {"compound_id": 2125589, "pref_name": "VEMURAFENIB", "inchikey": "GPXBXXGIAQBQNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F"}, {"compound_id": 3247298, "pref_name": "2-(2,6-OCTADIENYLTHIO)ETHANOL", "inchikey": "FEAIFWLZCMLWTH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18OS/c1-2-3-4-5-6-7-9-12-10-8-11/h2-3,6-7,11H,4-5,8-10H2,1H3", "smiles": "OCCSCC=CCCC=CC"}, {"compound_id": 3250960, "pref_name": "2-HYDROXY-3-(ALLYLOXY)-1-PROPANESULFONIC ACID", "inchikey": "KOQQKLZTINXBAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O5S/c1-2-3-11-4-6(7)5-12(8,9)10/h2,6-7H,1,3-5H2,(H,8,9,10)", "smiles": "OC(COCC=C)CS(O)(=O)=O"}, {"compound_id": 3229509, "pref_name": "METHYL PENTAFLUOROPROPIONATE", "inchikey": "JMKJCPUVEMZGEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3F5O2/c1-11-2(10)3(5,6)4(7,8)9/h1H3", "smiles": "COC(=O)C(F)(F)C(F)(F)F"}, {"compound_id": 3245798, "pref_name": "1,3,2-DIOXAPHOSPHORINANE, 2,2'-OXYBIS[5,5-DIMETHYL-, 2,2'-DISULFIDE", "inchikey": "GAUFKBQSTGCCOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O5P2S2/c1-9(2)5-11-16(18,12-6-9)15-17(19)13-7-10(3,4)8-14-17/h5-8H2,1-4H3", "smiles": "CC1(C)COP(=S)(OP2(=S)OCC(C)(C)CO2)OC1"}, {"compound_id": 3212649, "pref_name": "4-PHENYL-4-PROPOXYPIPERIDINIUM CHLORIDE", "inchikey": "DRXSPKAJKCBFKI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H21NO.ClH/c1-2-12-16-14(8-10-15-11-9-14)13-6-4-3-5-7-13;/h3-7,15H,2,8-12H2,1H3;1H", "smiles": "[Cl-].O(CCC)C1(C=2C=CC=CC2)CC[NH2+]CC1"}, {"compound_id": 3207435, "pref_name": "METHYL 2-BROMO-2-METHYLPROPIONATE", "inchikey": "PQUSVJVVRXWKDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9BrO2/c1-5(2,6)4(7)8-3/h1-3H3", "smiles": "COC(=O)C(C)(C)Br"}, {"compound_id": 3437352, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])-3-[N-{(3-CHLORO-2-OXO-4-(4-METHYL PHENYL)AZETIDINE-1-YL)AMINO}CARBONYL]QUINOLINE", "inchikey": "SZMRBINSRJXJQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18Cl2N4O3/c1-11-3-5-13(6-4-11)21-19(26)24(33)30(21)29-23(32)15-10-27-20-14(22(15)31)7-8-16-18(20)12(2)9-17(25)28-16/h3-10,19,21H,1-2H3,(H,27,31)(H,29,32)", "smiles": "Cc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)C3=CNc4c(ccc5nc(Cl)cc(C)c45)C3=O"}, {"compound_id": 3432899, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(5-METHOXY-2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "ITGWXDBMFNCXMU-UEXBNONGSA-N", "inchi": "InChI=1S/C20H23N5O5/c1-29-11-3-4-12-10(6-11)2-5-13(12)24-18-15-19(22-8-21-18)25(9-23-15)20-17(28)16(27)14(7-26)30-20/h3-4,6,8-9,13-14,16-17,20,26-28H,2,5,7H2,1H3,(H,21,22,24)/t13?,14-,16-,17-,20-/m1/s1", "smiles": "COc1ccc2C(CCc2c1)Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O"}, {"compound_id": 3201641, "pref_name": "N,N-DIETHYL-4-(1H-INDAZOL-3-YLAZO)ANILINE", "inchikey": "FKJXEQVPDULPEI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H19N5/c1-3-22(4-2)14-11-9-13(10-12-14)18-20-17-15-7-5-6-8-16(15)19-21-17/h5-12H,3-4H2,1-2H3,(H,19,21)", "smiles": "CCN(CC)c1ccc(cc1)N=Nc3nnc2ccccc23"}, {"compound_id": 3258336, "pref_name": "ISO-C13 ALCOHOL, 16 EO", "inchikey": "RMXITDQHAFXGDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H92O17/c1-45(2)11-9-7-5-3-4-6-8-10-13-47-15-17-49-19-21-51-23-25-53-27-29-55-31-33-57-35-37-59-39-41-61-43-44-62-42-40-60-38-36-58-34-32-56-30-28-54-26-24-52-22-20-50-18-16-48-14-12-46/h45-46H,3-44H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3436398, "pref_name": "(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-HYDROXY-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC MORPHOLINE-4-CARBOXYLIC ANHYDRIDE", "inchikey": "XBFIHEYPLRDAFZ-KUWYHPFGSA-N", "inchi": "InChI=1S/C35H57NO5/c1-22(2)23-10-15-35(29(38)41-30(39)36-18-20-40-21-19-36)17-16-33(6)24(28(23)35)8-9-26-32(5)13-12-27(37)31(3,4)25(32)11-14-34(26,33)7/h22-28,37H,8-21H2,1-7H3/t23-,24+,25-,26+,27-,28+,32-,33+,34+,35-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OC(=O)N6CCOCC6"}, {"compound_id": 3247179, "pref_name": "RANITIDINE TP 48 (NEG)", "inchikey": "JWIKIOQAXKKYLB-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H15NO3S/c1-11(2)5-8-3-4-9(14-8)6-15-7-10(12)13/h3-4H,5-7H2,1-2H3,(H,12,13)/p-1", "smiles": "CN(C)CC1=CC=C(CSCC([O-])=O)O1"}, {"compound_id": 3426808, "pref_name": "2-(4-BENZYL-PIPERIDIN-1-YL)-CYCLOHEXANOL ", "inchikey": "ZENDJZOIUGRXAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO/c20-18-9-5-4-8-17(18)19-12-10-16(11-13-19)14-15-6-2-1-3-7-15/h1-3,6-7,16-18,20H,4-5,8-14H2", "smiles": "OC1CCCCC1N2CCC(Cc3ccccc3)CC2"}, {"compound_id": 3443388, "pref_name": "(8AR,11AR)-2-(2',4'-DICHLOROBIPHENYL-4-YL)-5,6,7,8A,9,10,11,11A-OCTAHYDROPYRROLO[3,4-B][1,4]THIAZEPINO[2,3,4-HI]INDOLE", "inchikey": "RYNJXSBUOGZZFP-GMAHTHKFSA-N", "inchi": "InChI=1S/C25H22Cl2N2S/c26-18-6-7-19(22(27)12-18)16-4-2-15(3-5-16)17-10-20-21-13-28-14-23(21)29-8-1-9-30-24(11-17)25(20)29/h2-7,10-12,21,23,28H,1,8-9,13-14H2/t21-,23-/m0/s1", "smiles": "Clc1ccc(c(Cl)c1)c2ccc(cc2)c3cc4SCCCN5[C@H]6CNC[C@H]6c(c3)c45"}, {"compound_id": 3250607, "pref_name": "3,4-DIFLUOROPHENOL", "inchikey": "BNPWVUJOPCGHIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4F2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H", "smiles": "Oc1ccc(F)c(F)c1"}, {"compound_id": 3442430, "pref_name": "DIOCTADECYLDIMETHYLPHOSPHONIUM CHLORIDE", "inchikey": "YLXHRBICHFWBGZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C38H80P.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCCCCCCCCCC[P+](C)(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3457825, "pref_name": "4-AMINO-5,6,7,8,9,10-HEXAHYDRO-5-(3,4-DIMETHOXYPHENYL)PYRIMIDO[4,5-B]QUINOLINE", "inchikey": "DITDFQJROAICDB-UHFFFAOYSA-N", "inchi": 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"1-[2-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL]-1,1-DIMETHYLHYDRAZINIUM CHLORIDE", "inchikey": "MLBVVWMPXHPGKJ-UHFFFAOYSA-M", "inchi": "InChI=1/C18H23Cl2N6O2.ClH/c1-4-24(9-10-26(2,3)21)14-7-5-13(6-8-14)22-23-18-16(19)11-15(25(27)28)12-17(18)20;/h5-8,11-12H,4,9-10,21H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].O=[N+]([O-])C1=CC(Cl)=C(N=NC2=CC=C(C=C2)N(CC)CC[N+](N)(C)C)C(Cl)=C1"}, {"compound_id": 3199476, "pref_name": "(1,1'-BICYCLOHEXYL)-4,4'-DIOL", "inchikey": "MZXNOAWIRQFYDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h9-14H,1-8H2/t9-,10-,11-,12+", "smiles": "OC1CCC(CC1)C1CCC(O)CC1"}, {"compound_id": 3235393, "pref_name": "PHENOL, DODECYL-, BRANCHED", "inchikey": "AOOKHLGAVNECET-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-5-12(2)14(4)13(3)6-7-15-8-10-16(17)11-9-15/h8-14,17H,5-7H2,1-4H3", "smiles": "CCC(C)C(C)C(C)CCc1ccc(O)cc1"}, {"compound_id": 3203812, "pref_name": "TAUROGLYCOCHOLIC ACID, SODIUM SALT", "inchikey": 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"OCCN1CCN(CCC=C2/C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1;OCCN1CCN(CC/C=C/2c3ccccc3Sc4ccc(Cl)cc24)CC1"}, {"compound_id": 3426583, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-3H-IMIDAZO[4,5-C]PYRIDIN-4(5H)-ONE ", "inchikey": "XUZIAARJXWYAQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N7O/c1-2-3-8-21-26-20-13-14-25-24(32)22(20)31(21)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23-27-29-30-28-23/h4-7,9-14H,2-3,8,15H2,1H3,(H,25,32)(H,27,28,29,30)", "smiles": "CCCCc1nc2ccnc(O)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3236912, "pref_name": "N-NITROSOHEPTAMETHYLENEIMINE", "inchikey": "RCFKQVLHWYOSFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O/c10-8-9-6-4-2-1-3-5-7-9/h1-7H2", "smiles": "O=NN1CCCCCCC1"}, {"compound_id": 3249536, "pref_name": "2-HYDROXY-3-[(1-OXOALLYL)OXY]PROPYL 2-[(1-OXOALLYL)OXY]ETHYL TETRAPROPENYLSUCCINATE", "inchikey": "QHVWFYAKXFCZIX-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C17H12O3/c18-15(8-6-12-4-2-1-3-5-12)13-7-9-16-14(17(13)19)10-11-20-16/h1-11,19H/b8-6+", "smiles": "Oc1c(ccc2occc12)C(=O)\\C=C\\c3ccccc3"}, {"compound_id": 3261652, "pref_name": "METHYLCYCLOHEXYL ACETATE", "inchikey": "VVDZWMOQABVVHC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-8(10)11-9(2)6-4-3-5-7-9/h3-7H2,1-2H3", "smiles": "O=C(OC1(C)CCCCC1)C"}, {"compound_id": 3208281, "pref_name": "BENZENAMINE, 5-CHLORO-2-[(4-METHYLPHENYL)SULFONYL]-", "inchikey": "YDSSEPWFAJNLSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClNO2S/c1-9-2-5-11(6-3-9)18(16,17)13-7-4-10(14)8-12(13)15/h2-8H,15H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1N"}, {"compound_id": 3428384, "pref_name": "4-{2-BUTYL-5-[3-(2-METHYL-THIAZOL-4-YLMETHYL)-2,5-DIOXO-1-(4,4,4-TRIFLUORO-BUTYL)-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "UABRZSXUBWXFOC-OYKKKHCWSA-N", "inchi": "InChI=1S/C29H32F3N5O4S/c1-4-5-7-25-33-15-23(36(25)16-20-8-10-21(11-9-20)27(39)41-3)14-24-26(38)35(13-6-12-29(30,31)32)28(40)37(24)17-22-18-42-19(2)34-22/h8-11,14-15,18H,4-7,12-13,16-17H2,1-3H3/b24-14-", "smiles": "CCCCc1ncc(\\C=C\\2/N(Cc3csc(C)n3)C(=O)N(CCCC(F)(F)F)C2=O)n1Cc4ccc(cc4)C(=O)OC"}, {"compound_id": 3207979, "pref_name": "2-CHLOROPYRIDIN-4-AMINE", "inchikey": "BLBDTBCGPHPIJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)", "smiles": "NC1=CC(Cl)=NC=C1"}, {"compound_id": 3207836, "pref_name": "NORKETAMINE", "inchikey": "BEQZHFIKTBVCAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2", "smiles": "c1ccc(c(c1)C2(CCCCC2=O)N)Cl"}, {"compound_id": 3250746, "pref_name": "(R)-CARVEDILOL", "inchikey": "OGHNVEJMJSYVRP-QGZVFWFLSA-N", "inchi": "InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m1/s1", "smiles": "COC1=CC=CC=C1OCCNC[C@@H](O)COC1=CC=CC2=C1C1=CC=CC=C1N2"}, {"compound_id": 3194569, "pref_name": "OMEGA-AMINOENANTIC ACID", "inchikey": "XDOLZJYETYVRKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)", "smiles": "NCCCCCCC(=O)O"}, {"compound_id": 3447542, "pref_name": "5-(2-METHOXYETHYLCARBAMOYL)BENZO[C][1,2,5]OXADIAZOLE 1-OXIDE ", "inchikey": "UQLDLNFTEQYDHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O4/c1-16-5-4-11-10(14)7-2-3-9-8(6-7)12-17-13(9)15/h2-3,6H,4-5H2,1H3,(H,11,14)", "smiles": "COCCNC(=O)c1ccc2c(c1)no[n+]2[O-]"}, {"compound_id": 3435191, "pref_name": "CIS-1-((1,3-DIOXOLAN-4-YL)METHYL)-6-BUTYL-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-C]PYRIMIDINE", "inchikey": "DZHVCOJHPYMZBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N4O4/c1-2-3-4-15-8-13(18(19)20)14-16(5-6-17(14)10-15)7-12-9-21-11-22-12/h12H,2-11H2,1H3", "smiles": "CCCCN1CN2CCN(CC3COCO3)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3258028, "pref_name": "ALPHA,ALPHA-DIPHENYL-2-PYRIDINEETHANOL", "inchikey": "BVFOXQFXMQQDTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO/c21-19(16-9-3-1-4-10-16,17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h1-14,21H,15H2", "smiles": "OC(Cc1ccccn1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3196908, "pref_name": "PIRTENIDINE", "inchikey": "RGTPDNXJDCPXAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H38N2/c1-3-5-7-9-11-13-17-22-21-15-19-23(20-16-21)18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18H2,1-2H3", "smiles": "CCCCCCCCN=C1C=CN(CCCCCCCC)C=C1"}, {"compound_id": 3233839, "pref_name": "TETRADECYL HYDROGEN AZELATE", "inchikey": "SWJZZQVADSNNAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-27-23(26)20-17-14-12-13-16-19-22(24)25/h2-21H2,1H3,(H,24,25)", "smiles": "CCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)O"}, {"compound_id": 3220909, "pref_name": "TETRAETHYL 4,4'-[2,2,2-TRIFLUORO-1-(TRIFLUOROMETHYL)ETHYLIDENE]BISPHTHALATE", "inchikey": "SHDCCUHYEVELSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26F6O8/c1-5-38-21(34)17-11-9-15(13-19(17)23(36)40-7-3)25(26(28,29)30,27(31,32)33)16-10-12-18(22(35)39-6-2)20(14-16)24(37)41-8-4/h9-14H,5-8H2,1-4H3", "smiles": "CCOC(=O)c1ccc(cc1C(=O)OCC)C(c1cc(C(=O)OCC)c(cc1)C(=O)OCC)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3438325, "pref_name": "4-FLUORO-N'-(FURAN-2-YLMETHYLENE)BENZOHYDRAZIDE", "inchikey": "LHXRWWWWTVMWDS-RIYZIHGNSA-N", "inchi": "InChI=1S/C12H9FN2O2/c13-10-5-3-9(4-6-10)12(16)15-14-8-11-2-1-7-17-11/h1-8H,(H,15,16)/b14-8+", "smiles": "Fc1ccc(cc1)C(=O)N\\N=C\\c2occc2"}, {"compound_id": 3256282, "pref_name": "PROPANEDINITRILE, [2-[2-[4-(DIMETHYLAMINO)PHENYL]ETHENYL]-6-METHYL-4H-PYRAN-4-YLIDENE]-", "inchikey": "YLYPIBBGWLKELC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N3O/c1-14-10-16(17(12-20)13-21)11-19(23-14)9-6-15-4-7-18(8-5-15)22(2)3/h4-11H,1-3H3/b9-6+", "smiles": "CN(C)c1ccc(/C=C/C2=CC(=C(C#N)C#N)C=C(C)O2)cc1"}, {"compound_id": 3254948, "pref_name": "13-HYDROXY-13-AZAPENTACYCLO[12.8.0.03,12.04,9.017,22]DOCOSA-1,3(12),4,6,8,10,15,17,19,21-DECAENE", "inchikey": "NACFRPLWKWAEHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15NO/c23-22-20-11-9-14-5-1-3-7-16(14)18(20)13-19-17-8-4-2-6-15(17)10-12-21(19)22/h1-13,20,23H", "smiles": "c1ccc2c(c1)C=CC1C2=Cc2c3ccccc3ccc2N1O"}, {"compound_id": 3252534, "pref_name": "3,10-BIS((4-AMINO-2,5-DISULPHOPHENYL)AMINO)-6,13-DICHLOROTRIPHENODIOXAZINE-4,11-DISULPHONIC ACID", "inchikey": "KTAOIBPHDVTOGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20Cl2N6O20S6/c31-21-23-27(57-25-11(37-23)1-3-13(29(25)63(51,52)53)35-15-7-17(59(39,40)41)9(33)5-19(15)61(45,46)47)22(32)24-28(21)58-26-12(38-24)2-4-14(30(26)64(54,55)56)36-16-8-18(60(42,43)44)10(34)6-20(16)62(48,49)50/h1-8,35-36H,33-34H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)", "smiles": "Nc1cc(c(Nc2c(c3c(cc2)N=c2c(Cl)c4Oc5c(ccc(Nc6c(cc(N)c(c6)S(=O)(=O)O)S(=O)(=O)O)c5S(=O)(=O)O)N=c4c(Cl)c2O3)S(=O)(=O)O)cc1S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3242159, "pref_name": "BENZENESULFONIC ACID, 4-[2-(AMINOTHIOXOMETHYL)HYDRAZINO]-, MONOPOTASSIUM SALT", "inchikey": "ZSSVNCUIOBJFPJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H9N3O3S2/c8-7(14)10-9-5-1-3-6(4-2-5)15(11,12)13/h1-4,9H,(H3,8,10,14)(H,11,12,13)", "smiles": "[K+].NC(=S)NNc1ccc(cc1)S(=O)(=O)[O-]"}, {"compound_id": 3247750, "pref_name": "POTASSIUM 3-[(2-OXO-2H-1-BENZOPYRAN-7-YL)OXY]PROPANESULPHONATE", "inchikey": "QLNVCQPHVBAEAG-UHFFFAOYSA-M", "inchi": "InChI=1/C12H12O6S.K/c13-12-5-3-9-2-4-10(8-11(9)18-12)17-6-1-7-19(14,15)16;/h2-5,8H,1,6-7H2,(H,14,15,16);/q;+1/p-1", "smiles": "[K+].O=C1OC=2C=C(OCCCS(=O)(=O)[O-])C=CC2C=C1"}, {"compound_id": 2320444, "pref_name": "OXYPHENONIUM", "inchikey": "GFRUPHOKLBPHTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1", "smiles": "CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1"}, {"compound_id": 3458363, "pref_name": "4-[6-METHYL-3-(4-METHYLPHENYL)-4-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "PUVJGRMMUNKCMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17F3N4O2S/c1-12-3-5-14(6-4-12)19-18-17(21(22,23)24)11-13(2)26-20(18)28(27-19)15-7-9-16(10-8-15)31(25,29)30/h3-11H,1-2H3,(H2,25,29,30)", "smiles": "Cc1ccc(cc1)c2nn(c3ccc(cc3)S(=O)(=O)N)c4nc(C)cc(c24)C(F)(F)F"}, {"compound_id": 3224201, "pref_name": "1,3-DIAZETIDIN-2-ONE, 1,3-BIS[4-[(4-ISOCYANATOPHENYL)METHYL]PHENYL]-4-[[4-[(4-ISOCYANATOPHENYL)METHYL]PHENYL]IMINO]-", "inchikey": "NFAVIZJKOVSCKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H30N6O4/c51-28-45-37-13-1-31(2-14-37)25-34-7-19-40(20-8-34)48-43-49(41-21-9-35(10-22-41)26-32-3-15-38(16-4-32)46-29-52)44(54)50(43)42-23-11-36(12-24-42)27-33-5-17-39(18-6-33)47-30-53/h1-24H,25-27H2", "smiles": "O=C=Nc1ccc(Cc2ccc(cc2)N=C2N(C(=O)N2c2ccc(Cc3ccc(cc3)N=C=O)cc2)c2ccc(Cc3ccc(cc3)N=C=O)cc2)cc1"}, {"compound_id": 3435488, "pref_name": "ISOPROPYL 2-(6-BROMO-5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)BENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "SFNOBZGELWNMAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20BrN3O4S2/c1-9(2)25-14(23)8-27-16-20-11-7-12(10(19)6-13(11)28-16)22-17(24)26-15(21-22)18(3,4)5/h6-7,9H,8H2,1-5H3", "smiles": "CC(C)OC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Br)cc2s1"}, {"compound_id": 3457163, "pref_name": "4-CHLORO-N-(2,6-DICHLORO-4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "CXXXYFNJRJMSPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3N2O4S/c13-7-1-3-9(4-2-7)22(20,21)16-12-10(14)5-8(17(18)19)6-11(12)15/h1-6,16H", "smiles": "[O-][N+](=O)c1cc(Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1"}, {"compound_id": 3455436, "pref_name": "2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)-N-PHENYLACETAMIDE", "inchikey": "CKYIGDRAWDKKFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11F3N2O3/c1-8-11(13(14,15)16)18-21-12(8)20-7-10(19)17-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,17,19)", "smiles": "Cc1c(OCC(=O)Nc2ccccc2)onc1C(F)(F)F"}, {"compound_id": 3427470, "pref_name": "3-HYDROXY-3-PHENYL-AZEPAN-2-ONE ", "inchikey": "OCIAAOQWPUUHNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO2/c14-11-12(15,8-4-5-9-13-11)10-6-2-1-3-7-10/h1-3,6-7,15H,4-5,8-9H2,(H,13,14)", "smiles": "OC1(CCCCNC1=O)c2ccccc2"}, {"compound_id": 3451159, "pref_name": "1-[3-METHYL-2-(3-BROMOPHENYLDIAZENYL)-2H-AZIREN-2-YL]ETHANONE", "inchikey": "JPWJSOSIUBTDGU-CCEZHUSRSA-N", "inchi": "InChI=1S/C11H10BrN3O/c1-7-11(13-7,8(2)16)15-14-10-5-3-4-9(12)6-10/h3-6H,1-2H3/b15-14+", "smiles": "CC(=O)C1(N=Nc2cccc(Br)c2)N=C1C"}, {"compound_id": 3255490, "pref_name": "METHYL 2-(4-ACETAMIDOPHENOXY)MYRISTATE", "inchikey": "CDRWELMQOGDRDI-UHFFFAOYSA-N", "inchi": "InChI=1/C23H37NO4/c1-4-5-6-7-8-9-10-11-12-13-14-22(23(26)27-3)28-21-17-15-20(16-18-21)24-19(2)25/h15-18,22H,4-14H2,1-3H3,(H,24,25)", "smiles": "O=C(OC)C(OC1=CC=C(C=C1)NC(=O)C)CCCCCCCCCCCC"}, {"compound_id": 3198028, "pref_name": "CARBONYL DIFLUORIDE", "inchikey": "IYRWEQXVUNLMAY-UHFFFAOYSA-N", "inchi": "InChI=1/CF2O/c2-1(3)4", "smiles": "O=C(F)F"}, {"compound_id": 3197696, "pref_name": "1-NAPHTHALENESULFONYL CHLORIDE, 3-DIAZO-3,4-DIHYDRO-4-OXO-", "inchikey": "HAGVXVSNIARVIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5ClN2O3S/c11-17(15,16)9-5-8(13-12)10(14)7-4-2-1-3-6(7)9/h1-5H", "smiles": "ClS(=O)(=O)C1=CC(=[N+]=[N-])C(=O)c2c1cccc2"}, {"compound_id": 3247829, "pref_name": "PYRAZINE, 2-ETHYL-5-METHYL-", "inchikey": "OXCKCFJIKRGXMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-3-7-5-8-6(2)4-9-7/h4-5H,3H2,1-2H3", "smiles": "CCc1cnc(C)cn1"}, {"compound_id": 3209145, "pref_name": "OLANEXIDINE", "inchikey": "ZZQMUJGZCZTLQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27Cl2N5/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24)", "smiles": "CCCCCCCCN=C(N)NC(N)=NCc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3458379, "pref_name": "2-(4-((4-CARBAMOYL-4'-CHLOROBIPHENYL-2-YL)METHOXY)-2-FLUOROPHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID", "inchikey": "KKPFTLHGRWHJGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H29ClFN3O4/c35-24-10-6-20(7-11-24)27-13-8-21(32(37)40)16-23(27)19-43-26-12-14-28(29(36)18-26)33-38-30-17-22(34(41)42)9-15-31(30)39(33)25-4-2-1-3-5-25/h6-18,25H,1-5,19H2,(H2,37,40)(H,41,42)", "smiles": "NC(=O)c1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3427487, "pref_name": "N-(4-CYANOPHENYLCARBAMOTHIOYL)-2-(2,6-DICHLOROPHENYL)-N'-METHYLACETIMIDAMIDE ", "inchikey": "AANAVDASBNJZSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl2N4S/c1-21-16(9-13-14(18)3-2-4-15(13)19)23-17(24)22-12-7-5-11(10-20)6-8-12/h2-8H,9H2,1H3,(H2,21,22,23,24)", "smiles": "CN\\C(=N/C(=N/c1ccc(cc1)C#N)/S)\\Cc2c(Cl)cccc2Cl"}, {"compound_id": 3441589, "pref_name": "(E)-13-(HEXADECYLOXYIMINO)AZACYCLOHEXADECAN-2-ONE", "inchikey": "OYYPSNJILCVPQY-KKYHWDRJSA-N", "inchi": "InChI=1S/C31H60N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-29-35-33-30-25-21-18-15-12-13-16-19-22-27-31(34)32-28-24-26-30/h2-29H2,1H3,(H,32,34)/b33-30+", "smiles": "CCCCCCCCCCCCCCCCO\\N=C\\1/CCCCCCCCCCC(=O)NCCC1"}, {"compound_id": 3213961, "pref_name": "8-CHLOROCAFFEINE", "inchikey": "HGKPGBJNNATDRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3", "smiles": "Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C"}, {"compound_id": 3432086, "pref_name": "2-(4-METHYLPHENYL)-5-NITRO-1H-BENZIMIDAZOLE ", "inchikey": "AAMPIRQLXWIYCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O2/c1-9-2-4-10(5-3-9)14-15-12-7-6-11(17(18)19)8-13(12)16-14/h2-8H,1H3,(H,15,16)", "smiles": "Cc1ccc(cc1)c2nc3cc(ccc3[nH]2)[N+](=O)[O-]"}, {"compound_id": 3450822, "pref_name": "2-(4-CHLORO-PHENYL)-1-OXO-1,2,4,5,6,7-HEXAHYDRO-1LAMBDA*4*-BENZO[D]ISOTHIAZOL-3-ONE", "inchikey": "XRHRLKMEPMWEGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClNO2S/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)18(15)17/h5-8H,1-4H2", "smiles": "Clc1ccc(cc1)N2C(=O)C3=C(CCCC3)S2=O"}, {"compound_id": 3260370, "pref_name": "2-BUTENOIC ACID, 3-METHYL-, 2-PHENYLETHYL ESTER", "inchikey": "QTCRFFUEUAXZNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(=CC(=O)OCCc1ccccc1)C"}, {"compound_id": 3226575, "pref_name": "METHYL 2-ACETYLACETOACETATE", "inchikey": "UHCPCQYUMVLUKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O4/c1-4(8)6(5(2)9)7(10)11-3/h6H,1-3H3", "smiles": "COC(=O)C(C(=O)C)C(=O)C"}, {"compound_id": 3206161, "pref_name": "(HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL 2-HYDROXY-2-(1-HYDROXYETHYL)-3-METHYLPENTANOATE", "inchikey": "VBLBKKUAYMFOAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H29NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h11-14,18,20H,4-10H2,1-3H3", "smiles": "CCC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O"}, {"compound_id": 3210464, "pref_name": "4,6-DIHYDROXY-3-[(1S)-3-OXO-1-PHENYLBUTYL]-2H-1-BENZOPYRAN-2-ONE ((S)-6-HYDROXYWARFARIN)", "inchikey": "IQWPEJBUOJQPDE-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3/t14-/m0/s1", "smiles": "CC(=O)C[C@@H](c1ccccc1)c1c(c2cc(ccc2oc1=O)O)O"}, {"compound_id": 3438247, "pref_name": "(E)-3-(2,3-DICHLORO-PHENYL)-1-(1H-PYRROL-2-YL)PROP-2-EN-1-ONE ", "inchikey": "MECRGPWYOINKFI-VOTSOKGWSA-N", "inchi": "InChI=1S/C13H9Cl2NO/c14-10-4-1-3-9(13(10)15)6-7-12(17)11-5-2-8-16-11/h1-8,16H/b7-6+", "smiles": "Clc1cccc(\\C=C\\C(=O)c2ccc[nH]2)c1Cl"}, {"compound_id": 2128259, "pref_name": "SOTAGLIFLOZIN", "inchikey": "QKDRXGFQVGOQKS-CRSSMBPESA-N", "inchi": "InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1", "smiles": "CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1"}, {"compound_id": 3214012, "pref_name": "3,5,5-TRIMETHYLHEXYL PHENYLACETATE", "inchikey": "VKRXQLKRLJQTEI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O2/c1-14(13-17(2,3)4)10-11-19-16(18)12-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3", "smiles": "O=C(OCCC(C)CC(C)(C)C)CC=1C=CC=CC1"}, {"compound_id": 3226892, "pref_name": "TALOSALATE", "inchikey": "SHCYQUDTKWHARF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O6/c1-10(18)21-14-9-5-4-8-13(14)16(20)23-17-12-7-3-2-6-11(12)15(19)22-17/h2-9,17H,1H3", "smiles": "CC(=O)Oc1ccccc1C(=O)OC2OC(=O)c3ccccc23"}, {"compound_id": 3438756, "pref_name": "9-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3-DIMETHYL-6,7-DIHYDROPYRIMIDO[1,2-F]PURINE-2,4,8(1H,3H,9H)-TRIONE", "inchikey": "FHRTZYSVMTXRGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N7O4/c1-26-21-20(22(33)27(2)24(26)34)31-12-9-19(32)30(23(31)25-21)11-6-10-28-13-15-29(16-14-28)17-7-4-5-8-18(17)35-3/h4-5,7-8H,6,9-16H2,1-3H3", "smiles": "COc1ccccc1N2CCN(CCCN3C(=O)CCn4c3nc5N(C)C(=O)N(C)C(=O)c45)CC2"}, {"compound_id": 3457610, "pref_name": "ACONITANE-1,7,8-TRIOL,20-ETHYL-4-(METHOXYMETHYL)-6,14,16-TRIMETHOXY-MONOHYDROCHLORIDE(1-ALPHA,6-BETA,14-ALPHA,16-BETA)", "inchikey": "RXQJYTVEQVBJKK-KGLDQOBBSA-N", "inchi": "InChI=1S/C25H41NO7.ClH/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24;/h13-21,27-29H,6-12H2,1-5H3;1H/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25+;/m1./s1", "smiles": "Cl.CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5[C@H]6OC)[C@](O)([C@@H](OC)[C@H]23)C14)OC"}, {"compound_id": 3219578, "pref_name": "METRIBUZIN", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C"}, {"compound_id": 3232106, "pref_name": "1,4-DIISOTRIDECYL SULFONATOSUCCINIC ACID", "inchikey": "XCNMHPMTEZXXTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H58O7S/c1-26(2)21-17-13-9-5-7-11-15-19-23-36-29(31)25-28(38(33,34)35)30(32)37-24-20-16-12-8-6-10-14-18-22-27(3)4/h26-28H,5-25H2,1-4H3,(H,33,34,35)", "smiles": "CC(C)CCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCC(C)C)S(O)(=O)=O"}, {"compound_id": 2320416, "pref_name": "VAPITADINE", "inchikey": "VQWGYPVNVICKFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O/c18-15(22)14-11-20-16-17(6-8-19-9-7-17)13-4-2-1-3-12(13)5-10-21(14)16/h1-4,11,19H,5-10H2,(H2,18,22)", "smiles": "NC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1"}, {"compound_id": 3456230, "pref_name": "3-ISOPROPYLPHENYL DIMETHYLCARBAMATE", "inchikey": "RDKXIDLUGBHOCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-9(2)10-6-5-7-11(8-10)15-12(14)13(3)4/h5-9H,1-4H3", "smiles": "CC(C)c1cccc(OC(=O)N(C)C)c1"}, {"compound_id": 3220152, "pref_name": "6-CHLORO-2-(6-METHOXY-3-OXOBENZO[B]THIEN-2(3H)-YLIDENE)-4-METHYLBENZO[B]THIOPHENE-3(2H)-ONE", "inchikey": "RKCISMQZUPCBNF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H11ClO3S2/c1-8-5-9(19)6-13-14(8)16(21)18(24-13)17-15(20)11-4-3-10(22-2)7-12(11)23-17/h3-7H,1-2H3", "smiles": "O=C1C(SC2=CC(OC)=CC=C12)=C3SC4=CC(Cl)=CC(=C4C3=O)C"}, {"compound_id": 3255178, "pref_name": "TRISODIUM 2-[[6-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]TOLUENE-3,5-DISULPHONATE", "inchikey": "IUUGODBEMSMQCX-UHFFFAOYSA-K", "inchi": "InChI=1/C21H14ClF2N5O10S3.3Na/c1-8-4-11(40(31,32)33)7-14(42(37,38)39)16(8)28-29-17-13(41(34,35)36)6-9-5-10(2-3-12(9)18(17)30)25-20-15(22)19(23)26-21(24)27-20;;;/h2-7,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC=4N=C(F)N=C(F)C4Cl)=C(C1)S(=O)(=O)[O-])C"}, {"compound_id": 3451624, "pref_name": "2-PHENYL-1,3-THIAZOLO-5-METHYLIDEN-SELENOSEMICARBAZIDE", "inchikey": "PAMJEOHTRLWAQO-AWNIVKPZSA-N", "inchi": "InChI=1S/C11H10N4SSe/c12-11(17)15-13-6-9-7-16-10(14-9)8-4-2-1-3-5-8/h1-7H,(H3,12,15,17)/b13-6+", "smiles": "NC(=[Se])N\\N=C\\c1csc(n1)c2ccccc2"}, {"compound_id": 3427022, "pref_name": "(E)-2-(3,4-DIHYDROXYSTYRYL)-8-HYDROXYQUINOLINE-7-CARBOXYLIC ACID ", "inchikey": "XQDVWYSATRRSMJ-ORCRQEGFSA-N", "inchi": "InChI=1S/C18H13NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/b5-1+", "smiles": "OC(=O)c1ccc2ccc(\\C=C\\c3ccc(O)c(O)c3)nc2c1O"}, {"compound_id": 3455092, "pref_name": "2-((4-TERT-BUTYLPHENOXY)METHYL)-1-METHYL-1H-BENZO[D]IMIDAZOLE", "inchikey": "HMAOYIGTLUIXKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O/c1-19(2,3)14-9-11-15(12-10-14)22-13-18-20-16-7-5-6-8-17(16)21(18)4/h5-12H,13H2,1-4H3", "smiles": "Cn1c(COc2ccc(cc2)C(C)(C)C)nc3ccccc13"}, {"compound_id": 3223504, "pref_name": "2,2',5,5'-TETRACHLOROBIPHENYL (PCB 52)", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H", "smiles": "Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl"}, {"compound_id": 3250524, "pref_name": "6-BENZYLAMINOPURINE", "inchikey": "MRPKNNSABYPGBF-LSCFUAHRSA-N", "inchi": "InChI=1/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)", "smiles": "OCC1OC(N2C=NC=3C(=NC=NC32)NCC=4C=CC=CC4)C(O)C1O"}, {"compound_id": 3224851, "pref_name": "ASPARTYLLYSINE", "inchikey": "QGNYWQOMJSTUQZ-BQBZGAKWSA-N", "inchi": "InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-8(14)5-6(12)9(15)16/h6-7H,1-5,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6-,7-/m0/s1", "smiles": "NCCCC[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O"}, {"compound_id": 3447932, "pref_name": "N-ACETYL-4-CHLORO-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1-METHYL-3-PROPYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "SJUNUUWEMKMDOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32ClN3O4/c1-6-8-19-21(24)22(26(5)25-19)23(29)27(17(4)28)12-14-31-20-10-9-18(15-16(20)3)11-13-30-7-2/h9-10,15H,6-8,11-14H2,1-5H3", "smiles": "CCCc1nn(C)c(C(=O)N(CCOc2ccc(CCOCC)cc2C)C(=O)C)c1Cl"}, {"compound_id": 3430744, "pref_name": "(E)-5,6-DIMETHOXY-2-{3-[(PYRROLIDIN-1-YL)METHYL]-BENZYLIDENE}-2,3-DIHYDROINDEN-1-ONE ", "inchikey": "PQPVKXRLPIVPOL-YBFXNURJSA-N", "inchi": "InChI=1S/C23H25NO3/c1-26-21-13-18-12-19(23(25)20(18)14-22(21)27-2)11-16-6-5-7-17(10-16)15-24-8-3-4-9-24/h5-7,10-11,13-14H,3-4,8-9,12,15H2,1-2H3/b19-11+", "smiles": "COc1cc2C\\C(=C/c3cccc(CN4CCCC4)c3)\\C(=O)c2cc1OC"}, {"compound_id": 3209294, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-4-[(2-METHOXY-5-METHYLPHENYL)AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "JCOMKGAHOHWEAM-UHFFFAOYSA-M", "inchi": "InChI=1/C22H18N2O6S.Na/c1-11-7-8-16(30-2)14(9-11)24-15-10-17(31(27,28)29)20(23)19-18(15)21(25)12-5-3-4-6-13(12)22(19)26;/h3-10,24H,23H2,1-2H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC(=CC=C4OC)C"}, {"compound_id": 3431737, "pref_name": "7,8,9-TRIHYDROPYRIDO[2,1-B]QUINAZOLIN-11(6H)-ONE", "inchikey": "LMDWOGWJYVSXEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O/c15-12-9-5-1-2-6-10(9)13-11-7-3-4-8-14(11)12/h1-2,5-6H,3-4,7-8H2", "smiles": "O=C1N2CCCCC2=Nc3ccccc13"}, {"compound_id": 3227445, "pref_name": "PHENOBUTIODIL", "inchikey": "VYAGDYWTCWDKIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9I3O3/c1-2-8(10(14)15)16-9-6(12)3-5(11)4-7(9)13/h3-4,8H,2H2,1H3,(H,14,15)", "smiles": "CCC(Oc1c(I)cc(I)cc1I)C(O)=O"}, {"compound_id": 3446020, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-2-[(2-PHENOXYACETYL)OXY]-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-15-YL (2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOATE", "inchikey": "YMYFDHXVCSEZOZ-AKSVVSKXSA-N", "inchi": "InChI=1S/C48H53NO15/c1-26-32(62-44(57)38(54)37(29-16-10-7-11-17-29)49-43(56)30-18-12-8-13-19-30)23-48(58)42(63-35(53)24-59-31-20-14-9-15-21-31)40-46(6,33(52)22-34-47(40,25-60-34)64-28(3)51)41(55)39(61-27(2)50)36(26)45(48,4)5/h7-21,32-34,37-40,42,52,54,58H,22-25H2,1-6H3,(H,49,56)/t32-,33-,34+,37-,38+,39+,40-,42-,46+,47-,48+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)COc4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3251527, "pref_name": "RETENE", "inchikey": "NXLOLUFNDSBYTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3", "smiles": "CC(C)c1ccc2c(ccc3c(C)cccc23)c1"}, {"compound_id": 3449731, "pref_name": "1-(5-METHOXYPENTYLOXY)-4-PHENOXYBENZENE", "inchikey": "MAFDEVUGGJLURF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O3/c1-19-14-6-3-7-15-20-16-10-12-18(13-11-16)21-17-8-4-2-5-9-17/h2,4-5,8-13H,3,6-7,14-15H2,1H3", "smiles": "COCCCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3447211, "pref_name": "METHYL 1-(2-(3,5-DIFLUOROPHENYL)PROPAN-2-YL)-4-METHYL-2-OXO-3-PHENYL-2,3-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "ZLQXEUTVZUTOGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21F2NO3/c1-14-13-25(21(2,3)16-10-17(23)12-18(24)11-16)19(26)22(14,20(27)28-4)15-8-6-5-7-9-15/h5-13H,1-4H3", "smiles": "COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cc(F)cc(F)c2)C)c3ccccc3"}, {"compound_id": 3249142, "pref_name": "VIOLACEIN", "inchikey": "MEZISHIBCKLEDI-AQTBWJFISA-N", "inchi": "InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-7,9,21,24H,8H2,(H,22,26)/b18-13-", "smiles": "Oc1ccc2[nH]cc(C3=CC(/C(=O)N3)=C4/C(=O)Nc5ccccc45)c2c1"}, {"compound_id": 3206622, "pref_name": "4-BROMO-3-METHYL-1H-PYRAZOLE", "inchikey": "IXQPRETWBGVNPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)", "smiles": "Cc1c(Br)cn[nH]1"}, {"compound_id": 3241747, "pref_name": "5-MERCAPTOMETHYLURACIL", "inchikey": "UJHZBYGCKHWQJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2S/c8-4-3(2-10)1-6-5(9)7-4/h1,10H,2H2,(H2,6,7,8,9)", "smiles": "SCc1c[nH]c(=O)[nH]c1=O"}, {"compound_id": 3243606, "pref_name": "[3AR-(3AA,4A,5\u00df,6AA)]-HEXAHYDRO-4-(HYDROXYMETHYL)-2-OXO-2H-CYCLOPENTA[B]FURAN-5-YL BENZOATE", "inchikey": "OBRRYUZUDKVCOO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2", "smiles": "O=C(OC1CC2OC(=O)CC2C1CO)C=3C=CC=CC3"}, {"compound_id": 3427735, "pref_name": "2-(2-BROMO-PHENYL)-5-BUTYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "PSIGSVWJZPKUKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24BrN7O/c1-2-3-12-24-30-34(23-11-7-6-10-22(23)27)26(35)33(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-28-31-32-29-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,28,29,31,32)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5Br"}, {"compound_id": 3437030, "pref_name": "1-((PHENYLAMINO)METHYL)PYRROLIDINE-2,5-DIONE", "inchikey": "YNCVRSBSNLNDFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c14-10-6-7-11(15)13(10)8-12-9-4-2-1-3-5-9/h1-5,12H,6-8H2", "smiles": "O=C1CCC(=O)N1CNc2ccccc2"}, {"compound_id": 3217737, "pref_name": "5-CHLORO-2-FORMYLBENZENESULPHONIC ACID", "inchikey": "GXRQQNQCMLEUAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO4S/c8-6-2-1-5(4-9)7(3-6)13(10,11)12/h1-4H,(H,10,11,12)", "smiles": "OS(=O)(=O)c1cc(Cl)ccc1C=O"}, {"compound_id": 3435279, "pref_name": "5-P-TOLYL-3-(P-TOLYLDISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "JJPUYDXZWZIZOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3S2/c1-11-3-7-13(8-4-11)15-17-16(19-18-15)21-20-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,17,18,19)", "smiles": "Cc1ccc(SSc2n[nH]c(n2)c3ccc(C)cc3)cc1"}, {"compound_id": 3434116, "pref_name": "N-TERT-BUTYL-N'-(4-CHLOROPHENYLAMINOTHIO)-N'-(4-ETHYLBENZYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "OBJXDVAYBDHMJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H34ClN3OS/c1-7-22-8-10-23(11-9-22)19-31(34-30-26-14-12-25(29)13-15-26)32(28(4,5)6)27(33)24-17-20(2)16-21(3)18-24/h8-18,30H,7,19H2,1-6H3", "smiles": "CCc1ccc(CN(SNc2ccc(Cl)cc2)N(C(=O)c3cc(C)cc(C)c3)C(C)(C)C)cc1"}, {"compound_id": 3459102, "pref_name": "2-ETHOXY-3-(4-HYDROXYPHENYLTHIO)NAPHTHALENE-1,4-DIONE", "inchikey": "NWGNBMQDXLBFAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O4S/c1-2-22-17-15(20)13-5-3-4-6-14(13)16(21)18(17)23-12-9-7-11(19)8-10-12/h3-10,19H,2H2,1H3", "smiles": "CCOC1=C(Sc2ccc(O)cc2)C(=O)c3ccccc3C1=O"}, {"compound_id": 3256428, "pref_name": "5-FLUORO-O-CRESOL", "inchikey": "CKJOSIHYVLHIER-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7FO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3", "smiles": "Cc1ccc(F)cc1O"}, {"compound_id": 3220931, "pref_name": "MANIFAXINE", "inchikey": "OZGPVYJHWWPEFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15F2NO2/c1-7-6-17-12(16,8(2)15-7)9-3-10(13)5-11(14)4-9/h3-5,7-8,15-16H,6H2,1-2H3", "smiles": "CC1COC(O)(C(C)N1)c2cc(F)cc(F)c2"}, {"compound_id": 3198200, "pref_name": "TRIAMMONIUM [N,N-BIS(PHOSPHONOMETHYL)GLYCINATO(5-)]NICKELATE(3-)", "inchikey": "HDKUQKGJRLBBIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-12-14(8)9)3-13-15(10)11/h8-11H,1-3H2,(H,6,7)", "smiles": "N.N.N.[Ni++].OP([O-])OCN(COP(O)[O-])CC(O)=O"}, {"compound_id": 3204306, "pref_name": "ESTR-4-EN-3-ONE, 17-(SULFOOXY)-, SODIUM SALT, (17\u00df)-", "inchikey": "JHAJPDCWGNULRU-OGVPJBRJSA-N", "inchi": "InChI=1/C18H26O5S.Na/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22;/h10,13-17H,2-9H2,1H3,(H,20,21,22);/q;+1", "smiles": "[Na+].O=C1C=C2CCC3C(CCC4(C)C(OS(=O)(=O)O)CCC34)C2CC1"}, {"compound_id": 3244188, "pref_name": "2,3-BISPHOSPHO-D-GLYCERIC ACID", "inchikey": "XOHUEYCVLUUEJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)", "smiles": "O=P(O)(OC(C(=O)O)COP(=O)(O)O)O"}, {"compound_id": 3209014, "pref_name": "5-ISOPROPYLBICYCLO[3.1.0]HEXAN-2-ONE", "inchikey": "MDDYCNAAAZKNAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O/c1-6(2)9-4-3-8(10)7(9)5-9/h6-7H,3-5H2,1-2H3", "smiles": "O=C1CCC2(CC12)C(C)C"}, {"compound_id": 2123382, "pref_name": "CEPHALOTHIN SODIUM", "inchikey": "VUFGUVLLDPOSBC-XRZFDKQNSA-M", "inchi": "InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1/t12-,15-;/m1./s1", "smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]"}, {"compound_id": 3427814, "pref_name": "DEHYDROCOSTUSLACTONE", "inchikey": "NETSQGRTUNRXEO-XUXIUFHCSA-N", "inchi": "InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1", "smiles": "C=C1CC[C@@H]2[C@H](OC(=O)C2=C)[C@@H]3[C@H]1CCC3=C"}, {"compound_id": 3237876, "pref_name": "4-(1-METHYLETHYL)(1,1'-BIPHENYL)-2-OL", "inchikey": "HQNURLCJEISYIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O/c1-11(2)13-8-9-14(15(16)10-13)12-6-4-3-5-7-12/h3-11,16H,1-2H3", "smiles": "CC(C)c1ccc(c(O)c1)c1ccccc1"}, {"compound_id": 2127013, "pref_name": "INDINAVIR", "inchikey": "CBVCZFGXHXORBI-PXQQMZJSSA-N", "inchi": "InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1", "smiles": "CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O"}, {"compound_id": 3217785, "pref_name": "DIISOPENTYL SUCCINATE", "inchikey": "VITLQDOBPXWZLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c1-11(2)7-9-17-13(15)5-6-14(16)18-10-8-12(3)4/h11-12H,5-10H2,1-4H3", "smiles": "CC(C)CCOC(=O)CCC(=O)OCCC(C)C"}, {"compound_id": 3253720, "pref_name": "DECYL BETA-D-GLUCOPYRANOSIDE", "inchikey": "JDRSMPFHFNXQRB-IBEHDNSVSA-N", "inchi": "InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16-/m1/s1", "smiles": "CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3458179, "pref_name": "3-ETHYLADENINE", "inchikey": "SDAWCCIAGJBZBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N5/c1-2-12-4-11-6(8)5-7(12)10-3-9-5/h3-4H,2,8H2,1H3", "smiles": "CCn1cnc(N)c2ncnc12"}, {"compound_id": 3250668, "pref_name": "2,4-DICHLORO-6-PYREN-1-YL-1,3,5-TRIAZINE", "inchikey": "ZDMAOBNCIJTNCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H9Cl2N3/c20-18-22-17(23-19(21)24-18)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H", "smiles": "Clc1nc(nc(Cl)n1)c1ccc2ccc3cccc4c3c2c1cc4"}, {"compound_id": 2124199, "pref_name": "HYDROCORTAMATE HYDROCHLORIDE", "inchikey": "AKQNAIYKSALPKV-OYHXESGYSA-N", "inchi": "InChI=1S/C27H41NO6.ClH/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4;/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3;1H/t19-,20-,21-,24+,25-,26-,27-;/m0./s1", "smiles": "CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.Cl"}, {"compound_id": 3457707, "pref_name": "4-(4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YLAMINO)BENZOIC ACID", "inchikey": "IRMQPTLEJRNDAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5O4/c19-15-14(23-26)16(27-10-11-4-2-1-3-5-11)22-18(21-15)20-13-8-6-12(7-9-13)17(24)25/h6-9,11H,1-5,10H2,(H,24,25)(H3,19,20,21,22)", "smiles": "Nc1nc(Nc2ccc(cc2)C(=O)O)nc(OCC3CCCCC3)c1N=O"}, {"compound_id": 3238810, "pref_name": "STEARIC ACID DIETHANOLAMIDE", "inchikey": "XGZOMURMPLSSKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h24-25H,2-21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO"}, {"compound_id": 3451824, "pref_name": "1-(2-METHOXYPHENYL)-4-[(2E)-3-[1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL]PROP-2-ENOYL]PIPERAZINE", "inchikey": "WTGLUOYAZNUJRT-VAWYXSNFSA-N", "inchi": "InChI=1S/C28H27N5O2/c1-35-26-10-6-5-9-25(26)31-17-19-32(20-18-31)27(34)12-11-23-21-33(24-7-3-2-4-8-24)30-28(23)22-13-15-29-16-14-22/h2-16,21H,17-20H2,1H3/b12-11+", "smiles": "COc1ccccc1N2CCN(CC2)C(=O)\\C=C\\c3cn(nc3c4ccncc4)c5ccccc5"}, {"compound_id": 3204952, "pref_name": "2-ETHYL-5-METHYLTHIOPHENE", "inchikey": "VOIVNYVBGCJFRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10S/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3", "smiles": "CCC1=CC=C(S1)C;CCc1sc(C)cc1"}, {"compound_id": 3431485, "pref_name": "1,3-DIMETHYL-8-(3-(4-PHENYLPIPERAZIN-1-YL)PROPYL)-1H-IMIDAZO[1,2-F]PURINE-2,4(3H,8H)-DIONE ", "inchikey": "AOAWROOBGZLWJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N7O2/c1-24-19-18(20(30)25(2)22(24)31)29-16-15-28(21(29)23-19)10-6-9-26-11-13-27(14-12-26)17-7-4-3-5-8-17/h3-5,7-8,15-16H,6,9-14H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3n(CCCN4CCN(CC4)c5ccccc5)ccn3c2C1=O"}, {"compound_id": 3214833, "pref_name": "N-(2-BROMOPROPIONYL)-DL-NORVALINE", "inchikey": "IHAIHVWQEFQBFU-GDVGLLTNSA-N", "inchi": "InChI=1/C8H14BrNO3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)", "smiles": "O=C(O)C(NC(=O)C(Br)C)CCC"}, {"compound_id": 3261743, "pref_name": "(PERFLUORO-9-METHYLDECYL)ETHYL ACRYLATE", "inchikey": "SFACOKSPHOGYDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H7F23O2/c1-2-5(40)41-4-3-6(17,18)8(20,21)10(24,25)12(28,29)14(32,33)13(30,31)11(26,27)9(22,23)7(19,15(34,35)36)16(37,38)39/h2H,1,3-4H2", "smiles": "C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(C=C)=O"}, {"compound_id": 3436002, "pref_name": "2-[4-(3-CHLOROPHENYL)PIPERAZIN-1-YL]-1,3-BENZOXAZOLE", "inchikey": "PXZQVSDVGGLSBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClN3O/c18-13-4-3-5-14(12-13)20-8-10-21(11-9-20)17-19-15-6-1-2-7-16(15)22-17/h1-7,12H,8-11H2", "smiles": "Clc1cccc(c1)N2CCN(CC2)c3oc4ccccc4n3"}, {"compound_id": 3240617, "pref_name": "5-HYDROXYVALERIC ACID", "inchikey": "PHOJOSOUIAQEDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)", "smiles": "O=C(O)CCCCO"}, {"compound_id": 3241373, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[[2-[(1R)-3-(METHYLAMINO)-1-PHENYLPROPOXY]PHENYL]METHOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "JTFZJNBQBJLYRG-RBEFBJKVSA-N", "inchi": "InChI=1S/C23H29NO8/c1-24-12-11-17(14-7-3-2-4-8-14)31-16-10-6-5-9-15(16)13-30-23-20(27)18(25)19(26)21(32-23)22(28)29/h2-10,17-21,23-27H,11-13H2,1H3,(H,28,29)/t17-,18+,19+,20-,21+,23?/m1/s1", "smiles": "CNCC[C@H](c1ccccc1)Oc1ccccc1COC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3251981, "pref_name": "5-[5-(HEXAHYDRO-4,6-DIOXO-2-THIOXOPYRIMIDIN-5-YL)-2,4-PENTADIENYLIDENE]DIHYDRO-2-THIOXO-1H,5H-PYRIMIDINE-4,6-DIONE", "inchikey": "LFYHUCUXVULCOB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10N4O4S2/c18-8-6(9(19)15-12(22)14-8)4-2-1-3-5-7-10(20)16-13(23)17-11(7)21/h1-6H,(H2,14,15,18,19,22)(H2,16,17,20,21,23)", "smiles": "O=C2NC(=S)NC(=O)C2C=CC=CC=C1/C(=O)NC(=S)NC1=O"}, {"compound_id": 3225430, "pref_name": "TETRASODIUM 5-(BENZOYLAMINO)-3-[[5-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "NUZJNUDPZLPKAR-UHFFFAOYSA-J", "inchi": "InChI=1/C32H23ClN8O14S4.4Na/c33-30-37-31(34-18-6-9-20(10-7-18)56(44,45)46)39-32(38-30)35-19-8-11-24(58(50,51)52)22(14-19)40-41-27-25(59(53,54)55)13-17-12-21(57(47,48)49)15-23(26(17)28(27)42)36-29(43)16-4-2-1-3-5-16;;;;/h1-15,42H,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,34,35,37,38,39);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC(=CC=C3S(=O)(=O)[O-])NC=4N=C(Cl)N=C(N4)NC5=CC=C(C=C5)S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=CC=CC6"}, {"compound_id": 3457337, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-3-CHLOROBENZAMIDE", "inchikey": "TXXPCXYDAIXMKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23ClFN3O4/c24-16-3-1-2-15(14-16)20(29)26-18-8-10-23(11-9-18)21(30)28(22(31)27-23)12-13-32-19-6-4-17(25)5-7-19/h1-7,14,18H,8-13H2,(H,26,29)(H,27,31)", "smiles": "Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NC(=O)c4cccc(Cl)c4)C2=O)cc1"}, {"compound_id": 3205713, "pref_name": "9-CHLOROMETHYLANTHRACENE", "inchikey": "PCVRSXXPGXRVEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9H,10H2", "smiles": "ClCc1c2ccccc2cc2ccccc12"}, {"compound_id": 3234442, "pref_name": "OCTADECANAMIDE, N,N'-(IMINODI-3,1-PROPANEDIYL)BIS-", "inchikey": "VVCMLFGVBUXGEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H85N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41(46)44-39-33-37-43-38-34-40-45-42(47)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-40H2,1-2H3,(H,44,46)(H,45,47)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCNCCCNC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3199149, "pref_name": "STA-8C", "inchikey": "PHILMRCKDATNAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H28O5S/c1-14-9-10-15(7-5-3-2-4-6-8-19(20)21)17-12-11-16(13-18(14)17)25(22,23)24/h11-15H,2-10H2,1H3,(H,20,21)(H,22,23,24)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCCC(=O)O)C"}, {"compound_id": 3429394, "pref_name": "2-(2-PHENOXYPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "FBBDGOQUXVYZTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO2/c1-3-9-16(10-4-1)19-15-23-21(22-19)18-13-7-8-14-20(18)24-17-11-5-2-6-12-17/h1-14,19H,15H2", "smiles": "C1OC(=NC1c2ccccc2)c3ccccc3Oc4ccccc4"}, {"compound_id": 3447521, "pref_name": "RAC-1-(2-(2,4-DICHLOROPHENYL)-3-(3-PHENOXYBENZYLOXY)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "TWWPPPCAVPBBNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21Cl2N3O2/c25-20-9-10-23(24(26)12-20)19(13-29-17-27-16-28-29)15-30-14-18-5-4-8-22(11-18)31-21-6-2-1-3-7-21/h1-12,16-17,19H,13-15H2", "smiles": "Clc1ccc(C(COCc2cccc(Oc3ccccc3)c2)Cn4cncn4)c(Cl)c1"}, {"compound_id": 3439153, "pref_name": "4-METHYL-7-[4-(4-METHYL-PIPERAZINE-1-YL)-6-PHENYLAMINO-[1,3,5]TRIAZINE-2-YLOXY]-CHROMEN-2-ONE", "inchikey": "IHPFHDTZQFNNTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N6O3/c1-16-14-21(31)33-20-15-18(8-9-19(16)20)32-24-27-22(25-17-6-4-3-5-7-17)26-23(28-24)30-12-10-29(2)11-13-30/h3-9,14-15H,10-13H2,1-2H3,(H,25,26,27,28)", "smiles": "CN1CCN(CC1)c2nc(Nc3ccccc3)nc(Oc4ccc5C(=CC(=O)Oc5c4)C)n2"}, {"compound_id": 3233574, "pref_name": "3-[4-(1-METHYL-1-PHENYLETHYL)PHENOXY]PROPYLTRIMETHYLAMMONIUM CHLORIDE", "inchikey": "NXALIGSWMVWYHB-UHFFFAOYSA-M", "inchi": "InChI=1/C21H30NO.ClH/c1-21(2,18-10-7-6-8-11-18)19-12-14-20(15-13-19)23-17-9-16-22(3,4)5;/h6-8,10-15H,9,16-17H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O(C1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C)CCC[N+](C)(C)C"}, {"compound_id": 3460546, "pref_name": "N-(2-TRIFLUOROPHENYL)-2-[(2-OXO-3-METHYL-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]-ACETAMIDE", "inchikey": "CWVJUERTCAQQRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F3N5O2S/c1-11-18(30)26-17-12-6-2-4-8-14(12)25-19(28(17)27-11)31-10-16(29)24-15-9-5-3-7-13(15)20(21,22)23/h2-9H,10H2,1H3,(H,24,29)", "smiles": "CC1=NN2C(=Nc3ccccc3C2=NC1=O)SCC(=O)Nc4ccccc4C(F)(F)F"}, {"compound_id": 3217234, "pref_name": "2-NAPHTHALENESULFONYL CHLORIDE, 5-(ACETYLAMINO)-1-(ACETYLOXY)-", "inchikey": "GCTZQGUIBACLJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO5S/c1-8(17)16-12-5-3-4-11-10(12)6-7-13(22(15,19)20)14(11)21-9(2)18/h3-7H,1-2H3,(H,16,17)", "smiles": "CC(=O)Nc1cccc2c1ccc(c2OC(=O)C)S(=O)(=O)Cl"}, {"compound_id": 3444422, "pref_name": "(S)-METHYL 3-(1H-INDOL-3-YL)-2-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ACETAMIDO)PROPANOATE", "inchikey": "PGBNRXPCNNNFIL-HNNXBMFYSA-N", "inchi": "InChI=1S/C18H19N5O5/c1-11-19-9-17(23(26)27)22(11)10-16(24)21-15(18(25)28-2)7-12-8-20-14-6-4-3-5-13(12)14/h3-6,8-9,15,20H,7,10H2,1-2H3,(H,21,24)/t15-/m0/s1", "smiles": "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn3c(C)ncc3[N+](=O)[O-]"}, {"compound_id": 3437490, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-6-(PYRROLIDIN-1-YL)-3-(PYRROLIDIN-1-YLMETHYL)-PYRIDIN-2(1H)-ONE", "inchikey": "RQGJUBMXJLEFKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30ClN3O2/c1-33-23-11-9-20(10-12-23)24-18-26(30-15-4-5-16-30)31(22-8-6-7-21(28)17-22)27(32)25(24)19-29-13-2-3-14-29/h6-12,17-18H,2-5,13-16,19H2,1H3", "smiles": "COc1ccc(cc1)C2=C(CN3CCCC3)C(=O)N(C(=C2)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3214454, "pref_name": "BENZENEACETIC ACID, 3-METHYLPHENYL ESTER", "inchikey": "LSWZGOVODYFNQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O2/c1-12-6-5-9-14(10-12)17-15(16)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3", "smiles": "Cc1cccc(OC(=O)Cc2ccccc2)c1"}, {"compound_id": 3440156, "pref_name": "N'-(1-P-TOLYLETHYLIDENE)BENZOHYDRAZIDE", "inchikey": "AWWXRFPQSOVNTR-GHRIWEEISA-N", "inchi": "InChI=1S/C16H16N2O/c1-12-8-10-14(11-9-12)13(2)17-18-16(19)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,18,19)/b17-13+", "smiles": "C\\C(=N/NC(=O)c1ccccc1)\\c2ccc(C)cc2"}, {"compound_id": 3220907, "pref_name": "ESPATROPATE", "inchikey": "MDJOZYCYNUJABP-HKUYNNGSSA-N", "inchi": "InChI=1S/C19H23N3O3/c23-13-19(22-11-8-20-14-22,16-4-2-1-3-5-16)18(24)25-17-12-21-9-6-15(17)7-10-21/h1-5,8,11,14-15,17,23H,6-7,9-10,12-13H2/t17-,19-/m0/s1", "smiles": "OC[C@@](n1ccnc1)(C(=O)O[C@H]2CN3CCC2CC3)c4ccccc4"}, {"compound_id": 3445279, "pref_name": "4-(2-HYDROXYPHENYL)-6-(4'-METHYLPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "DZKLWPHMSJBQIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O/c1-11-6-8-12(9-7-11)14-10-15(20-17(18)19-14)13-4-2-3-5-16(13)21/h2-10,21H,1H3,(H2,18,19,20)", "smiles": "Cc1ccc(cc1)c2cc(nc(N)n2)c3ccccc3O"}, {"compound_id": 3436567, "pref_name": "(S)-METHYL 3-(4-HYDROXYPHENYL)-2-(3-(4-HYDROXYPHENYL)ACRYLAMIDO)PROPANOATE ", "inchikey": "GHGQUMXNRYULMG-CEUCYRDJSA-N", "inchi": "InChI=1S/C19H19NO5/c1-25-19(24)17(12-14-4-9-16(22)10-5-14)20-18(23)11-6-13-2-7-15(21)8-3-13/h2-11,17,21-22H,12H2,1H3,(H,20,23)/b11-6+/t17-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3450877, "pref_name": "N-ACETYL-3-BUTOXY-N-(4-(4-CYANOPHENOXY)BENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ONXZVLFJJWHMLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N4O4/c1-4-5-14-32-24-15-23(28(3)27-24)25(31)29(18(2)30)17-20-8-12-22(13-9-20)33-21-10-6-19(16-26)7-11-21/h6-13,15H,4-5,14,17H2,1-3H3", "smiles": "CCCCOc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C)n(C)n1"}, {"compound_id": 3205305, "pref_name": "2-(2-METHOXYETHOXY)ETHYL METHACRYLATE", "inchikey": "DAVVKEZTUOGEAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-8(2)9(10)13-7-6-12-5-4-11-3/h1,4-7H2,2-3H3", "smiles": "COCCOCCOC(=O)C(=C)C"}, {"compound_id": 3433060, "pref_name": "CHASMANINE", "inchikey": "DBODJJZRZFZBBD-RIVIBFSZSA-N", "inchi": "InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22?,23+,24-,25+/m1/s1", "smiles": "CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H]([C@H](OC)[C@H]23)C14"}, {"compound_id": 3232041, "pref_name": "O-OCTYL HYDROGEN DITHIOCARBONATE", "inchikey": "FYHQYEVHSYHJHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18OS2/c1-2-3-4-5-6-7-8-10-9(11)12/h2-8H2,1H3,(H,11,12)", "smiles": "CCCCCCCCOC(=S)S"}, {"compound_id": 3233128, "pref_name": "(Z)-3-OXIRANYLACRYLALDEHYDE", "inchikey": "MCZFDRQUPJCHON-UPHRSURJSA-N", "inchi": "InChI=1/C5H6O2/c6-3-1-2-5-4-7-5/h1-3,5H,4H2", "smiles": "O=CC=CC1OC1"}, {"compound_id": 3428329, "pref_name": "2-(3-CHLOROPHENYLCARBONYLOXY)-1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-4,12-DI(METHYLCARBONYLOXY)-11-OXO-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-15-YL 2-HYDROXY-3-PHENYL-3-PHENYLCARBOX ", "inchikey": "PYJBRDLALSKJHL-MZXODVADSA-N", "inchi": "InChI=1S/C47H50ClNO14/c1-24-31(61-43(57)36(53)35(27-14-9-7-10-15-27)49-41(55)28-16-11-8-12-17-28)22-47(58)40(62-42(56)29-18-13-19-30(48)20-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,49,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3219034, "pref_name": "METOSERPATE", "inchikey": "FPGCYQVKNKEGRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3", "smiles": "COC1CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C(C1OC)C(=O)OC"}, {"compound_id": 3453755, "pref_name": "4-CHLORO-1,3-DIMETHYL-N-(2-(TRIFLUOROMETHYL)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": 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{"compound_id": 3445583, "pref_name": "2-(2-CHLOROPHENYL)-1-MORPHOLINOETHANETHIONE", "inchikey": "IVTBCCXBJKZXOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClNOS/c13-11-4-2-1-3-10(11)9-12(16)14-5-7-15-8-6-14/h1-4H,5-9H2", "smiles": "Clc1ccccc1CC(=S)N2CCOCC2"}, {"compound_id": 3244775, "pref_name": "4-[(TRIFLUOROMETHYL)THIO]ANILINE", "inchikey": "OHHHTUXVBNGOGI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F3NS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2", "smiles": "FC(F)(F)SC1=CC=C(N)C=C1"}, {"compound_id": 3215284, "pref_name": "3',4',5',6'-TETRAPHENYL-O-TERPHENYL", "inchikey": "QBHWPVJPWQGYDS-UHFFFAOYSA-N", "inchi": "InChI=1/C42H30/c1-7-19-31(20-8-1)37-38(32-21-9-2-10-22-32)40(34-25-13-4-14-26-34)42(36-29-17-6-18-30-36)41(35-27-15-5-16-28-35)39(37)33-23-11-3-12-24-33/h1-30H", "smiles": "C=1C=CC(=CC1)C=2C(C=3C=CC=CC3)=C(C=4C=CC=CC4)C(C=5C=CC=CC5)=C(C=6C=CC=CC6)C2C=7C=CC=CC7"}, {"compound_id": 3431572, "pref_name": "4-ACETYL-2-BENZOXAZOLINONE", "inchikey": "FZAQRVWPQCXSPC-UHFFFAOYSA-N", "inchi": 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"(2Z)-HEXENOIC ACID", "inchikey": "NIONDZDPPYHYKY-PLNGDYQASA-N", "inchi": "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4-", "smiles": "CCC\\C=C/C(=O)O"}, {"compound_id": 3250492, "pref_name": "FD&AMP", "inchikey": "JNWVIISDWNCOCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,13,17H,(H,21,22,23)(H,24,25,26)", "smiles": "[Al+3].O[S](=O)(=O)c1ccc2NC(/C(=O)c2c1)=C3Nc4ccc(cc4C3=O)[S](O)(=O)=O;O[S](=O)(=O)c1ccc2NC(/C(=O)c2c1)=C3Nc4ccc(cc4C3=O)[S](O)(=O)=O;OS(=O)(=O)C1=CC2=C(NC(C2=O)=C2NC3=C(C=C(C=C3)S(O)(=O)=O)C2=O)C=C1;[Na+].[Na+].[O-][S](=O)(=O)c1ccc2NC(/C(=O)c2c1)=C3Nc4ccc(cc4C3=O)[S]([O-])(=O)=O;[Na+].[Na+].[O-]S(=O)(=O)C1=CC=C2NC(C(=O)C2=C1)=C1NC2=CC=C(C=C2C1=O)S([O-])(=O)=O;C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=C3C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])N2.[Na+].[Na+]"}, {"compound_id": 3213953, "pref_name": "3-METHOXY-4-HYDROXYPHENYLGLYCOL GLUCURONIDE", "inchikey": 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3436937, "pref_name": "N-(6-CHLOROBENZOTHIAZOL-2-YL)-2-(4-METHOXYBENZYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "LAKWWBGUYVUKQT-GIJQJNRQSA-N", "inchi": "InChI=1S/C16H13ClN4OS2/c1-22-12-5-2-10(3-6-12)9-18-21-15(23)20-16-19-13-7-4-11(17)8-14(13)24-16/h2-9H,1H3,(H2,19,20,21,23)/b18-9+", "smiles": "COc1ccc(\\C=N\\NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1"}, {"compound_id": 3261615, "pref_name": "2,4,5-TRIBROMOCUMENE", "inchikey": "PVLAYJSXFLUWPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Br3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h3-5H,1-2H3", "smiles": "CC(C)c1cc(Br)c(Br)cc1Br"}, {"compound_id": 3252403, "pref_name": "(Z)-1-METHYLHEX-3-ENYL ACETATE", "inchikey": "QJMRCUOWTUQXIQ-WAYWQWQTSA-N", "inchi": "InChI=1/C9H16O2/c1-4-5-6-7-8(2)11-9(3)10/h5-6,8H,4,7H2,1-3H3", "smiles": "O=C(OC(C)CC=CCC)C"}, {"compound_id": 3212728, "pref_name": "2,2'-[(1-METHYLETHYLIDENE)BIS(CYCLOHEXANE-4,1-DIYLOXYMETHYLENE)]BISOXIRANE", "inchikey": "GZPRASLJQIBVDP-UHFFFAOYSA-N", "inchi": "InChI=1/C21H36O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h15-20H,3-14H2,1-2H3", "smiles": "O1CC1COC2CCC(CC2)C(C)(C)C3CCC(OCC4OC4)CC3"}, {"compound_id": 3447516, "pref_name": "RAC-1-(2-(2,4-DICHLOROPHENYL)-3-(4-METHOXYBENZYLOXY)PROPYL)-1H-1,2,4-TRIAZOLE", "inchikey": "JYGCRMQRSPALNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19Cl2N3O2/c1-25-17-5-2-14(3-6-17)10-26-11-15(9-24-13-22-12-23-24)18-7-4-16(20)8-19(18)21/h2-8,12-13,15H,9-11H2,1H3", "smiles": "COc1ccc(COCC(Cn2cncn2)c3ccc(Cl)cc3Cl)cc1"}, {"compound_id": 3219096, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, PENTADECYL ESTER", "inchikey": "YOTGRUGZMVCBLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(20)18(2)3/h2,4-17H2,1,3H3", "smiles": "CCCCCCCCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3261143, "pref_name": "ALPHACETYLMETHADOL", "inchikey": "XBMIVRRWGCYBTQ-XMSQKQJNSA-N", "inchi": "InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1", "smiles": "CC[C@@H](OC(C)=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3223273, "pref_name": "2-((4-(2,2-DICYANOVINYL)PHENYL)(2-PHENYLETHYL)AMINO)ETHYL (3,4-DICHLOROPHENYL)CARBAMATE", "inchikey": "XKXRMIZXLDXFLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22Cl2N4O2/c28-25-11-8-23(17-26(25)29)32-27(34)35-15-14-33(13-12-20-4-2-1-3-5-20)24-9-6-21(7-10-24)16-22(18-30)19-31/h1-11,16-17H,12-15H2,(H,32,34)", "smiles": "Clc1c(Cl)cc(NC(=O)OCCN(CCc2ccccc2)c2ccc(C=C(C#N)C#N)cc2)cc1"}, {"compound_id": 3222082, "pref_name": "BENZENAMINE, 2,6-DIMETHYL-4-NITRO-", "inchikey": "NSBSVUUVECHDDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4H,9H2,1-2H3", "smiles": "Cc1cc(cc(C)c1N)[N+](=O)[O-]"}, {"compound_id": 3455028, "pref_name": "8-(3-ETHYL-5-METHOXYBIPHENYL-4-YL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "HHVSGTKHVVTQKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O4/c1-3-15-13-17(16-7-5-4-6-8-16)14-18(27-2)19(15)20-21(25)23-9-11-28-12-10-24(23)22(20)26/h4-8,13-14,20H,3,9-12H2,1-2H3", "smiles": "CCc1cc(cc(OC)c1C2C(=O)N3CCOCCN3C2=O)c4ccccc4"}, {"compound_id": 3246239, "pref_name": "1,4-DIOXIN", "inchikey": "KVGZZAHHUNAVKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O2/c1-2-6-4-3-5-1/h1-4H", "smiles": "O1C=COC=C1"}, {"compound_id": 3441393, "pref_name": "1-ISOPENTOXY-2-METHOXYBENZENE", "inchikey": "XKBYPOKPAZUNSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-10(2)8-9-14-12-7-5-4-6-11(12)13-3/h4-7,10H,8-9H2,1-3H3", "smiles": "COc1ccccc1OCCC(C)C"}, {"compound_id": 3247627, "pref_name": "3-([3-CHOLAMIDOPROPYL]DIMETHYLAMMONIO)-2-HYDROXY-1-PROPANESULFONATE", "inchikey": "GUQQBLRVXOUDTN-XOHPMCGNSA-O", "inchi": "InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/p+1/t20-,21+,22-,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1", "smiles": "C[C@H](CCC(=O)NCCC[N+](C)(C)CC(O)C[S]([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"}, {"compound_id": 3262088, "pref_name": "PROPYL STEARATE", "inchikey": "BTAXGNQLYFDKEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCC"}, {"compound_id": 3259602, "pref_name": "BIS(2-CHLOROETHOXY)METHYLSILANE", "inchikey": "RIMCSGBVDPVCPD-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12Cl2O2Si/c6-1-3-8-5(10)9-4-2-7/h5H,1-4H2,10H3", "smiles": "ClCCOC(OCCCl)[SiH3]"}, {"compound_id": 3244012, "pref_name": "2-CHLORO-6-NITROBENZOIC ACID", "inchikey": "JYHOMEFOTKWQPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11)", "smiles": "OC(=O)c1c(cccc1Cl)[N+](=O)[O-]"}, {"compound_id": 3456048, "pref_name": "DIEUGENOL PHOSPHOROTHIONATE", "inchikey": "WTICNNLZKZDMKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27O5PS/c1-6-9-17-11-13-19(21(15-17)23-4)26-28(29,25-8-3)27-20-14-12-18(10-7-2)16-22(20)24-5/h6-7,11-16H,1-2,8-10H2,3-5H3", "smiles": "CCOP(=S)(Oc1ccc(CC=C)cc1OC)Oc2ccc(CC=C)cc2OC"}, {"compound_id": 3216689, "pref_name": "BENZYL TRICHLOROACETATE", "inchikey": "ATMAFOGHBMIGMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Cl3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "ClC(Cl)(Cl)C(=O)OCc1ccccc1"}, {"compound_id": 2128654, "pref_name": "VERNAKALANT", "inchikey": "VBHQKCBVWWUUKN-KZNAEPCWSA-N", "inchi": "InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1", "smiles": "COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC"}, {"compound_id": 3221322, "pref_name": "MERCAPTOACETALDEHYDE", "inchikey": "FLJWVVUJGVNXMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4OS/c3-1-2-4/h1,4H,2H2", "smiles": "SCC=O"}, {"compound_id": 3205424, "pref_name": "TETRAPOTASSIUM ETHYLENEDIAMINETETRAACETATE", "inchikey": "JZBRFIUYUGTUGG-UHFFFAOYSA-J", "inchi": "InChI=1/C10H16N2O8.4K/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;/q;4*+1/p-4", "smiles": "[K+].[K+].[K+].[K+].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]"}, {"compound_id": 3257624, "pref_name": "PROPYL 2-BUTENOATE", "inchikey": "ZHDCHCTZRODSEN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O2/c1-3-5-7(8)9-6-4-2/h3,5H,4,6H2,1-2H3", "smiles": "O=C(OCCC)C=CC"}, {"compound_id": 3227605, "pref_name": "2-(2-ETHOXYETHYL)PYRIDINE", "inchikey": "BVFWKBCHXXZOJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-2-11-8-6-9-5-3-4-7-10-9/h3-5,7H,2,6,8H2,1H3", "smiles": "CCOCCc1ncccc1"}, {"compound_id": 3193429, "pref_name": "1,1,2-TRICHLORO-1,2,2-TRIMETHYLDISILANE", "inchikey": "KTPJDYNQZVAFBU-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9Cl3Si2/c1-7(2,4)8(3,5)6/h1-3H3", "smiles": "Cl[Si](Cl)(C)[Si](Cl)(C)C"}, {"compound_id": 3232042, "pref_name": "ACETONITRILE, (ETHYLAMINO)-", "inchikey": "VXAOLDZFARINGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2/c1-2-6-4-3-5/h6H,2,4H2,1H3", "smiles": "CCNCC#N"}, {"compound_id": 3205605, "pref_name": "3-(HYDROXYMETHYL)PENTANE-2,4-DIOL, SODIUM SALT", "inchikey": "SVWBEYLJCXTMPI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O3.Na/c1-4(8)6(3-7)5(2)9;/h4-9H,3H2,1-2H3;/q;+1", "smiles": "[Na+].CC(O)C(CO)C(C)O"}, {"compound_id": 3443204, "pref_name": "(E)-1-(3-AMINO-4-METHOXYPHENYL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "OUKFRQDTYZKLDY-WEVVVXLNSA-N", "inchi": "InChI=1S/C17H17NO3/c1-20-14-7-3-12(4-8-14)5-9-16(19)13-6-10-17(21-2)15(18)11-13/h3-11H,18H2,1-2H3/b9-5+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(OC)c(N)c2)cc1"}, {"compound_id": 3246762, "pref_name": "2,5-DIMETHOXY-4-[(P-TOLYL)THIO]BENZENEDIAZONIUM TETRAFLUOROBORATE", "inchikey": "OATQTPAYCSQNHI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H15N2O2S.BF4/c1-10-4-6-11(7-5-10)20-15-9-13(18-2)12(17-16)8-14(15)19-3;2-1(3,4)5/h4-9H,1-3H3;/q+1;-1", "smiles": "N#[N+]C=1C=C(OC)C(SC2=CC=C(C=C2)C)=CC1OC.F[B-](F)(F)F"}, {"compound_id": 3257245, "pref_name": "ACETAMIDE, N-[3-[BIS(PHENYLMETHYL)AMINO]PHENYL]-", "inchikey": "HQLFTQUBRWAEGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N2O/c1-18(25)23-21-13-8-14-22(15-21)24(16-19-9-4-2-5-10-19)17-20-11-6-3-7-12-20/h2-15H,16-17H2,1H3,(H,23,25)", "smiles": "CC(=O)Nc1cccc(c1)N(Cc1ccccc1)Cc1ccccc1"}, {"compound_id": 2324463, "pref_name": "PIFLUFOLASTAT F18", "inchikey": "OLWVRJUNLXQDSP-MVBOSPHXSA-N", "inchi": "InChI=1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1/i19-1", "smiles": "O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])nc1)C(=O)O)C(=O)O"}, {"compound_id": 3214249, "pref_name": "2,6,10-TRIMETHYL-13-OXABICYCLO[10.1.0]TRIDECA-4,8-DIENE", "inchikey": "QPNXWGRYYRSVET-ZQFNYFPESA-N", "inchi": "InChI=1/C15H24O/c1-11-6-4-8-12(2)10-14-15(16-14)13(3)9-5-7-11/h4-5,7-8,11-15H,6,9-10H2,1-3H3", "smiles": "O1C2CC(C=CCC(C=CCC(C)C12)C)C"}, {"compound_id": 3227736, "pref_name": "1,2-BENZENEDICARBOXAMIDE, 4-NITRO-", "inchikey": "XWCDSCYRIROFIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3O4/c9-7(12)5-2-1-4(11(14)15)3-6(5)8(10)13/h1-3H,(H2,9,12)(H2,10,13)", "smiles": "NC(=O)c1ccc(cc1C(=O)N)[N+](=O)[O-]"}, {"compound_id": 3252405, "pref_name": "2-CYANOPYRAZINE", "inchikey": "PMSVVUSIPKHUMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H", "smiles": "N#Cc1cnccn1"}, {"compound_id": 3240486, "pref_name": "ACRYLIC ACID,METHYLENEBIS[4,1-PHENYLENEOXY(2-HYDROXY-3,1-PROPANEDIYL)] ESTER", "inchikey": "VAIGCMUJWUZYRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28O8/c1-3-24(28)32-16-20(26)14-30-22-9-5-18(6-10-22)13-19-7-11-23(12-8-19)31-15-21(27)17-33-25(29)4-2/h3-12,20-21,26-27H,1-2,13-17H2", "smiles": "OC(COC(=O)C=C)COC1=CC=C(CC2=CC=C(OCC(O)COC(=O)C=C)C=C2)C=C1"}, {"compound_id": 3443477, "pref_name": "(3R,5R,8R,9S,10S,12S,13S,14S,17R)-17-((S)-1-(3-(7-CHLOROQUINOLIN-4-YLAMINO)PROPYLAMINO)PROPAN-2-YL)-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,12-DIYL DIACETATE", "inchikey": "DNAOPRONASISLI-WSWGHJNFSA-N", "inchi": "InChI=1S/C38H54ClN3O4/c1-23(22-40-16-6-17-41-34-14-18-42-35-20-27(39)8-10-30(34)35)31-11-12-32-29-9-7-26-19-28(45-24(2)43)13-15-37(26,4)33(29)21-36(38(31,32)5)46-25(3)44/h8,10,14,18,20,23,26,28-29,31-33,36,40H,6-7,9,11-13,15-17,19,21-22H2,1-5H3,(H,41,42)/t23-,26-,28-,29+,31-,32+,33+,36+,37+,38-/m1/s1", "smiles": "C[C@H](CNCCCNc1ccnc2cc(Cl)ccc12)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](CC[C@]6(C)[C@H]5C[C@H](OC(=O)C)[C@]34C)OC(=O)C"}, {"compound_id": 3235487, "pref_name": "C12 ALCOHOL, 5 EO, 3 PO", "inchikey": "GRUGCQGBMKUKIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O9/c1-5-6-7-8-9-10-11-12-13-14-16-37-26-29(2)39-28-31(4)40-27-30(3)38-25-24-36-23-22-35-21-20-34-19-18-33-17-15-32/h29-32H,5-28H2,1-4H3", "smiles": "CCCCCCCCCCCCOCC(OCC(OCC(C)OCCOCCOCCOCCOCCO)C)C"}, {"compound_id": 3222448, "pref_name": "5,6-DIHYDRO-1H,4H-ACENAPHTHO[1,8A-C]PYRROLE-1,3,10(2H,10AH)-TRIONE", "inchikey": "GUVSNZPBPIOFSA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11NO3/c16-10-5-4-7-2-1-3-8-6-9-12(17)15-13(18)14(9,10)11(7)8/h2,4-5,9H,1,3,6H2,(H,15,17,18)", "smiles": "O=C1C=CC2=CCCC3=C2C14C(=O)NC(=O)C4C3"}, {"compound_id": 3441380, "pref_name": "1-HYDROXY-2-PROPOXYBENZENE", "inchikey": "JFSVGKRARHIICJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-2-7-11-9-6-4-3-5-8(9)10/h3-6,10H,2,7H2,1H3", "smiles": "CCCOc1ccccc1O"}, {"compound_id": 3227729, "pref_name": "ATROMEPINE", "inchikey": "XZPAMMPYTOAFOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3", "smiles": "CN1C2CCC1CC(C2)OC(=O)C(C)(CO)c3ccccc3"}, {"compound_id": 3259682, "pref_name": "3-HYDROXYRUTAECARPINE", "inchikey": "NDJIQTYBQIKAGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O2/c22-10-5-6-15-13(9-10)18(23)21-8-7-12-11-3-1-2-4-14(11)19-16(12)17(21)20-15/h1-6,9,19,22H,7-8H2", "smiles": "c1ccc2c(c1)c1CCn3c(c1[nH]2)nc1ccc(cc1c3=O)O"}, {"compound_id": 3228333, "pref_name": "ETHANEDIAMIDE, N-[5-(1,1-DIMETHYLETHYL)-2-ETHOXYPHENYL]-N'-[4-(1,1-DIMETHYLETHYL)-2-ETHYLPHENYL]-", "inchikey": "HMYBQGXAGRYFPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O3/c1-9-17-15-18(25(3,4)5)11-13-20(17)27-23(29)24(30)28-21-16-19(26(6,7)8)12-14-22(21)31-10-2/h11-16H,9-10H2,1-8H3,(H,27,29)(H,28,30)", "smiles": "CCOc1c(NC(=O)C(=O)Nc2ccc(cc2CC)C(C)(C)C)cc(cc1)C(C)(C)C"}, {"compound_id": 3262024, "pref_name": "BENZYLTRIOCTADECYLAMMONIUM CHLORIDE", "inchikey": "GEIOGQZUWHHRLM-UHFFFAOYSA-M", "inchi": "InChI=1/C61H118N.ClH/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-57-62(60-61-55-50-49-51-56-61,58-53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)59-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;/h49-51,55-56H,4-48,52-54,57-60H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3222969, "pref_name": "2-(3-BROMOPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "AWSLTYZLUOJESZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9BrN2O/c15-12-8-4-7-11(9-12)14-17-16-13(18-14)10-5-2-1-3-6-10/h1-9H", "smiles": "Brc1cccc(c1)c1nnc(o1)c1ccccc1"}, {"compound_id": 3449195, "pref_name": "METHYL 4-(4,6-DIMETHYLPYRIMIDIN-2-YLOXY)PHENOXY ACETATE", "inchikey": "PAUUHXYESFMXHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O4/c1-10-8-11(2)17-15(16-10)21-13-6-4-12(5-7-13)20-9-14(18)19-3/h4-8H,9H2,1-3H3", "smiles": "COC(=O)COc1ccc(Oc2nc(C)cc(C)n2)cc1"}, {"compound_id": 3453895, "pref_name": "2-CHLORO-5-((2-PHENYL-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)METHYL)PYRIDINE", "inchikey": "AVLQTAMRGHJZDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClN3/c16-14-7-6-12(10-18-14)11-19-9-8-17-15(19)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2", "smiles": "Clc1ccc(CN2CCN=C2c3ccccc3)cn1"}, {"compound_id": 3257793, "pref_name": "4-ETHYLBENZOPHENONE", "inchikey": "IJUPTKULISHEID-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O/c1-2-12-8-10-14(11-9-12)15(16)13-6-4-3-5-7-13/h3-11H,2H2,1H3", "smiles": "CCc1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3197715, "pref_name": "2-[2-(6-METHOXY-3,4-DIHYDRO-2H-NAPHTHALEN-1-YLIDENE)ETHYL]-2-METHYLCYCLOPENTANE-1,3-DIONE", "inchikey": "PHYRXYUDHILFBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O3/c1-19(17(20)8-9-18(19)21)11-10-13-4-3-5-14-12-15(22-2)6-7-16(13)14/h6-7,10,12H,3-5,8-9,11H2,1-2H3", "smiles": "COc1ccc2C(CCCc2c1)=CCC1(C)C(=O)CCC1=O"}, {"compound_id": 3214192, "pref_name": "2-ISOPROPYL-5-METHYLHEX-2-ENYL ACETATE.", "inchikey": "AOWLXZIJUIFJPM-KPKJPENVSA-N", "inchi": "InChI=1S/C12H22O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h7,9-10H,6,8H2,1-5H3/b12-7+", "smiles": "CC(C)CC=C(/COC(C)=O)C(C)C"}, {"compound_id": 3224262, "pref_name": "DEXAMETHASONE 9,11-EPOXIDE", "inchikey": "GBDXNHBVYAMODG-QDBZYVRYSA-N", "inchi": "InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19+,20+,21+,22-/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]35O[C@H]5C[C@]2(C)[C@@]1(O)C(=O)CO"}, {"compound_id": 3448521, "pref_name": "4,5-DICHLOROISOBENZOFURAN-1,3-DIONE", "inchikey": "GAIPRQZXSYSCRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl2O3/c9-4-2-1-3-5(6(4)10)8(12)13-7(3)11/h1-2H", "smiles": "Clc1ccc2C(=O)OC(=O)c2c1Cl"}, {"compound_id": 3249365, "pref_name": "LITHIUM HYDRIDE", "inchikey": "SRTHRWZAMDZJOS-UHFFFAOYSA-N", "inchi": "InChI=1S/Li.H/q+1;-1", "smiles": "[H-].[Li+]"}, {"compound_id": 3232748, "pref_name": "BUTHALITAL SODIUM", "inchikey": "QHJOIAXHOQIPJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O2S/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)", "smiles": "[Na+].CC(C)CC1(CC=C)C(=O)NC(=S)[N-]C1=O"}, {"compound_id": 3194396, "pref_name": "5,6-DIHYDROXYINDOLE", "inchikey": "SGNZYJXNUURYCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H", "smiles": "Oc1cc2cc[nH]c2cc1O"}, {"compound_id": 3246119, "pref_name": "NICOCORTONIDE", "inchikey": "LZHLAFIPUJPCBN-MOPCRLEQSA-N", "inchi": "InChI=1/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3", "smiles": "O=C(OCC(=O)C12OC(OC3(CC1)C4CCC5=CC(=O)CCC5(C)C4C(O)CC23C)C=CC)C=6C=CN=CC6"}, {"compound_id": 3447020, "pref_name": "2,2-DICHLORO-1-(2,2,5-TRIMETHYLOXAZOLIDIN-3-YL)ETHANONE", "inchikey": "YNQSILKYZQZHFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13Cl2NO2/c1-5-4-11(7(12)6(9)10)8(2,3)13-5/h5-6H,4H2,1-3H3", "smiles": "CC1CN(C(=O)C(Cl)Cl)C(C)(C)O1"}, {"compound_id": 3210299, "pref_name": "CIS-4-(ISOPROPYL)-1-METHYLCYCLOHEX-2-EN-1-OL", "inchikey": "IZXYHAXVIZHGJV-VHSXEESVSA-N", "inchi": "InChI=1/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3", "smiles": "CC(C)[C@@H]1CC[C@](C)(O)C=C1"}, {"compound_id": 3236430, "pref_name": "1,3-DIOXOLANE-4-METHANAMINIUM, N,N,N-TRIMETHYL-,", "inchikey": "HJPHIJVSRJVAGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16NO2/c1-8(2,3)4-7-5-9-6-10-7/h7H,4-6H2,1-3H3/q+1", "smiles": "[I-].C[N+](C)(C)CC1COCO1"}, {"compound_id": 3436028, "pref_name": "(2R,6S)-N-(2-PHENOXYETHYL)-6-PHENYL-1,4-DIOXAN-2-AMINE", "inchikey": "XRZGFATVHUXAGU-QZTJIDSGSA-N", "inchi": "InChI=1S/C18H21NO3/c1-3-7-15(8-4-1)17-13-20-14-18(22-17)19-11-12-21-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18-/m1/s1", "smiles": "C(COc1ccccc1)N[C@H]2COC[C@@H](O2)c3ccccc3"}, {"compound_id": 3211020, "pref_name": "8-(1,1-DIMETHYLETHYL)-1-OXASPIRO(4.5)DECAN-2-ONE", "inchikey": "KNLQQGJLNMJBQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-12(2,3)10-4-7-13(8-5-10)9-6-11(14)15-13/h10H,4-9H2,1-3H3/t10-,13-", "smiles": "CC(C)(C)C1CCC2(CCC(=O)O2)CC1"}, {"compound_id": 3216433, "pref_name": "HYDROGEN 5-CHLORO-2-[2-[[5-CHLORO-3-(4-SULPHONATOBUTYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-3-(4-SULPHONATOBUTYL)BENZOTHIAZOLIUM", "inchikey": "MBCYYQMJNFIFQX-UHFFFAOYSA-N", "inchi": "InChI=1/C27H30Cl2N2O6S4.H2/c1-2-19(15-26-30(11-3-5-13-40(32,33)34)22-17-20(28)7-9-24(22)38-26)16-27-31(12-4-6-14-41(35,36)37)23-18-21(29)8-10-25(23)39-27;/h7-10,15-18H,2-6,11-14H2,1H3,(H-,32,33,34,35,36,37);1H/q;+1/p-1", "smiles": "[H+].O=S(=O)([O-])CCCCN1C(SC2=CC=C(Cl)C=C21)=CC(=CC=3SC=4C=CC(Cl)=CC4[N+]3CCCCS(=O)(=O)[O-])CC"}, {"compound_id": 3226833, "pref_name": "URSULCHOLIC ACID", "inchikey": "BWXSDJHAJWTEAD-UZVSRGJWSA-N", "inchi": "InChI=1S/C24H40O10S2/c1-14(4-7-21(25)26)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(33-35(27,28)29)12-15(23)13-20(22)34-36(30,31)32/h14-20,22H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O)O[S](O)(=O)=O"}, {"compound_id": 3447750, "pref_name": "N-(2-ISOPROPENYLPHENYL)-2,4-DIHYDROXYTHIOBENZAMIDE", "inchikey": "SQUJALKMACBFDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2S/c1-10(2)12-5-3-4-6-14(12)17-16(20)13-8-7-11(18)9-15(13)19/h3-9,18-19H,1H2,2H3,(H,17,20)", "smiles": "CC(=C)c1ccccc1NC(=S)c2ccc(O)cc2O"}, {"compound_id": 3443551, "pref_name": "(Z)-3-TERT-BUTYL-5-(3,5-DIMETHOXYSTYRYL)BENZENE-1,2-DIOL", "inchikey": "KZMAGELAMICPQD-SREVYHEPSA-N", "inchi": "InChI=1S/C20H24O4/c1-20(2,3)17-10-14(11-18(21)19(17)22)7-6-13-8-15(23-4)12-16(9-13)24-5/h6-12,21-22H,1-5H3/b7-6-", "smiles": "COc1cc(OC)cc(\\C=C/c2cc(O)c(O)c(c2)C(C)(C)C)c1"}, {"compound_id": 3199421, "pref_name": "METHYL-2-OXO-PROPYL DISULFIDE", "inchikey": "YEJCGTMYOCNYLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8OS2/c1-4(5)3-7-6-2/h3H2,1-2H3", "smiles": "CC(=O)CSSC"}, {"compound_id": 3198877, "pref_name": "3-HYDROXY-1H,3H-NAPHTHO[1,8-CD]PYRAN-1-ONE", "inchikey": "IKHBRFXMNHCNDC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6,11,13H", "smiles": "O=C1OC(O)C2=CC=CC3=CC=CC1=C32"}, {"compound_id": 3226201, "pref_name": "CERANAPRIL", "inchikey": "IFYLTXNCFVRALQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H33N2O6P/c22-14-6-4-13-19(20(24)23-15-8-12-18(23)21(25)26)29-30(27,28)16-7-5-11-17-9-2-1-3-10-17/h1-3,9-10,18-19H,4-8,11-16,22H2,(H,25,26)(H,27,28)", "smiles": "NCCCCC(O[P](O)(=O)CCCCc1ccccc1)C(=O)N2CCCC2C(O)=O"}, {"compound_id": 3245337, "pref_name": "TRIFLOXYSTROBIN ACID", "inchikey": "ISZQNKFXNXQTTF-NACSPRHISA-N", "inchi": "InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+", "smiles": "CON=C(C(O)=O)c1ccccc1CON=C(/C)c1cccc(c1)C(F)(F)F"}, {"compound_id": 3234276, "pref_name": "3-[(4-O-HEXOPYRANOSYLPENTOPYRANOSYL)OXY]-14-HYDROXY-19-OXOCARDA-4,20(22)-DIENOLIDE (HYRCANOSIDE)", "inchikey": "HFXNSSUZFCOFIY-JJRUEEJWSA-N", "inchi": "InChI=1S/C34H48O14/c1-32-7-5-20-21(34(32,43)9-6-19(32)16-10-24(37)44-13-16)3-2-17-11-18(4-8-33(17,20)15-36)46-30-28(41)26(39)23(14-45-30)48-31-29(42)27(40)25(38)22(12-35)47-31/h10-11,15,18-23,25-31,35,38-43H,2-9,12-14H2,1H3/t18-,19?,20-,21+,22?,23?,25?,26?,27?,28?,29?,30?,31?,32+,33+,34-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=C[C@H](CC[C@]35C=O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O"}, {"compound_id": 3217685, "pref_name": "ETHYL 2-BROMOUNDECANOATE", "inchikey": "AJPBEWRTHGLNRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25BrO2/c1-3-5-6-7-8-9-10-11-12(14)13(15)16-4-2/h12H,3-11H2,1-2H3", "smiles": "O=C(OCC)C(Br)CCCCCCCCC"}, {"compound_id": 3252585, "pref_name": "TRIMETHYLHEXA-1,6-DIYL DIISOCYANATE", "inchikey": "VZXPHDGHQXLXJC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18N2O2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14/h10H,4-7H2,1-3H3", "smiles": "O=C=NCCCCC(C)C(N=C=O)(C)C"}, {"compound_id": 3223478, "pref_name": "SODIUM 5-(AMINOSULPHONYL)-4-CHLORO-2-(FURAN-2-YLMETHYL)ANTHRANILATE", "inchikey": "VYGOAFQTEKZZFF-UHFFFAOYSA-M", "inchi": "InChI=1/C12H13ClN2O5S.Na/c13-9-6-12(14,5-7-2-1-3-20-7)8(11(16)17)4-10(9)21(15,18)19;/h1-4,6,8H,5,14H2,(H,16,17)(H2,15,18,19);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C1C=C(C(Cl)=CC1(N)CC=2OC=CC2)S(=O)(=O)N"}, {"compound_id": 3451081, "pref_name": "4-(DECYLOXY)-N-(3,4-DIMETHOXYBENZYL)BENZAMIDE", "inchikey": "FHOGRRGGEXJCFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H37NO4/c1-4-5-6-7-8-9-10-11-18-31-23-15-13-22(14-16-23)26(28)27-20-21-12-17-24(29-2)25(19-21)30-3/h12-17,19H,4-11,18,20H2,1-3H3,(H,27,28)", "smiles": "CCCCCCCCCCOc1ccc(cc1)C(=O)NCc2ccc(OC)c(OC)c2"}, {"compound_id": 3460914, "pref_name": "MENADIONE SODIUM BISULPHITE", "inchikey": "XDPFHGWVCTXHDX-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1", "smiles": "[Na+].CC1(CC(=O)c2ccccc2C1=O)S(=O)(=O)[O-]"}, {"compound_id": 3241856, "pref_name": "BUT-3-ENYL HYDROGEN ADIPATE", "inchikey": "RWHWZXLJKRPBQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O4/c1-2-3-8-14-10(13)7-5-4-6-9(11)12/h2H,1,3-8H2,(H,11,12)", "smiles": "OC(=O)CCCCC(=O)OCCC=C"}, {"compound_id": 3206974, "pref_name": "2,3-DIHYDRO-6-NITRO-1,4-BENZODIOXIN", "inchikey": "MQSGCURTKWHBRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2", "smiles": "[O-][N+](=O)c1cc2c(OCCO2)cc1"}, {"compound_id": 3435621, "pref_name": "(E)-METHYL 2-(2-((3-(4-CHLOROPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "YDESCNQFMYUZNT-HIXSDJFHSA-N", "inchi": "InChI=1S/C21H20ClN3O4/c1-25-19(12-18(23-25)14-8-10-16(22)11-9-14)29-13-15-6-4-5-7-17(15)20(24-28-3)21(26)27-2/h4-12H,13H2,1-3H3/b24-20+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(Cl)cc3"}, {"compound_id": 3197647, "pref_name": "1-[(5A,7A)-4,5-EPOXY-18,19-DIHYDRO-3,6-DIMETHOXY-17-METHYL-6,14-ETHENOMORPHINAN-7-YL]ETHANONE", "inchikey": "KRWAWNXEYPCCLG-LLGZQOTFSA-N", "inchi": "InChI=1/C23H29NO4/c1-13(25)15-12-21-7-8-23(15,27-4)20-22(21)9-10-24(2)17(21)11-14-5-6-16(26-3)19(28-20)18(14)22/h5-6,15,17,20H,7-12H2,1-4H3", "smiles": "O=C(C)C1CC23CCC1(OC)C4OC=5C(OC)=CC=C6C5C43CCN(C)C2C6"}, {"compound_id": 3204624, "pref_name": "D-RIBONO-1,4-LACTONE", "inchikey": "CUOKHACJLGPRHD-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2", "smiles": "OCC1OC(=O)C(O)C1O"}, {"compound_id": 3450651, "pref_name": "(6-CHLOROPYRIDIN-3-YL)METHYL(4-METHYL-3-OXO-3,4,5,6-TETRAHYDROPYRAZIN-2-YL)CYANAMIDE", "inchikey": "BDGYWHOIJWZSAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClN5O/c1-17-5-4-15-11(12(17)19)18(8-14)7-9-2-3-10(13)16-6-9/h2-3,6H,4-5,7H2,1H3", "smiles": "CN1CCN=C(N(Cc2ccc(Cl)nc2)C#N)C1=O"}, {"compound_id": 3246816, "pref_name": "9-(9H-XANTHEN-9-YLIDENE)-9H-XANTHENE", "inchikey": "SXXWAWNPJCEOGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16O2/c1-5-13-21-17(9-1)25(18-10-2-6-14-22(18)27-21)26-19-11-3-7-15-23(19)28-24-16-8-4-12-20(24)26/h1-16H", "smiles": "O1c2c(cccc2)C(=C2c3c(Oc4c2cccc4)cccc3)c2c1cccc2"}, {"compound_id": 3432476, "pref_name": "N-4-ACETYL-5-(2-CHLORO-8-METHYLQUINOLIN-3-YL)-4,5-DIHYDRO-1,3,4-THIADIAZOLE-2-YL)ACETAMIDE ", "inchikey": "OFXBSDKPPZBBOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN4O2S/c1-8-5-4-6-11-7-12(14(17)19-13(8)11)15-21(10(3)23)20-16(24-15)18-9(2)22/h4-7,15H,1-3H3,(H,18,20,22)", "smiles": "CC(=O)NC1=NN(C(S1)c2cc3cccc(C)c3nc2Cl)C(=O)C"}, {"compound_id": 3235209, "pref_name": "TERT-BUTYL 3-OXOBUTANOATE", "inchikey": "JKUYRAMKJLMYLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3", "smiles": "CC(=O)CC(=O)OC(C)(C)C"}, {"compound_id": 3211413, "pref_name": "4-[(4-ISOTHIOCYANATOPHENYL)AZO]-N,N-DIMETHYLANILINE", "inchikey": "OSWZKAVBSQAVFI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14N4S/c1-19(2)15-9-7-14(8-10-15)18-17-13-5-3-12(4-6-13)16-11-20/h3-10H,1-2H3", "smiles": "S=C=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1"}, {"compound_id": 3257662, "pref_name": "4-(3-CHLOROPHENYL)PIPERAZINE-1-PROPIONONITRILE MONOHYDROCHLORIDE", "inchikey": "HZYBADZYPWHPSH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16ClN3.ClH/c14-12-3-1-4-13(11-12)17-9-7-16(8-10-17)6-2-5-15;/h1,3-4,11H,2,6-10H2;1H", "smiles": "Cl.N#CCCN1CCN(C=2C=CC=C(Cl)C2)CC1"}, {"compound_id": 3199993, "pref_name": "ETHYL ((4-(ACETYLAMINO)PHENYL)SULPHONYL)CARBAMATE", "inchikey": "ONOVYVJUYZYMCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O5S/c1-3-18-11(15)13-19(16,17)10-6-4-9(5-7-10)12-8(2)14/h4-7H,3H2,1-2H3,(H,12,14)(H,13,15)", "smiles": "CCOC(=O)NS(=O)(=O)c1ccc(NC(=O)C)cc1"}, {"compound_id": 3226893, "pref_name": "BETA-BISABOLOL", "inchikey": "WTVHAMTYZJGJLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3", "smiles": "CC(CCC=C(C)C)C1(O)CCC(=CC1)C"}, {"compound_id": 3429274, "pref_name": "2-(6-BROMO-2-NAPHTHAMIDO)BENZOIC ACID ", "inchikey": "KNVPXLPBRSRJCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BrNO3/c19-14-8-7-11-9-13(6-5-12(11)10-14)17(21)20-16-4-2-1-3-15(16)18(22)23/h1-10H,(H,20,21)(H,22,23)", "smiles": "OC(=O)c1ccccc1NC(=O)c2ccc3cc(Br)ccc3c2"}, {"compound_id": 3230385, "pref_name": "STA-3DC", "inchikey": "DTPSWYPGRJLURN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O7S/c16-14(17)6-3-9-1-2-10(7-15(18)19)12-5-4-11(8-13(9)12)23(20,21)22/h4-5,8-10H,1-3,6-7H2,(H,16,17)(H,18,19)(H,20,21,22)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CC(=O)O)CCC(=O)O"}, {"compound_id": 3192935, "pref_name": "5-HEPTEN-2-OL, 2,6-DIMETHYL-", "inchikey": "URIIVOSFQJXLPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-8(2)6-5-7-9(3,4)10/h6,10H,5,7H2,1-4H3", "smiles": "CC(C)=CCCC(C)(C)O"}, {"compound_id": 3222912, "pref_name": "2-HEPTADECYL-2-IMIDAZOLINE", "inchikey": "NCVGSSQICKMAIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20/h2-19H2,1H3,(H,21,22)", "smiles": "CCCCCCCCCCCCCCCCCC1=NCCN1"}, {"compound_id": 3238070, "pref_name": "2,3,3',4-TETRABROMOBIPHENYL", "inchikey": "RFDDLSDJSCDGGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4/c13-8-3-1-2-7(6-8)9-4-5-10(14)12(16)11(9)15/h1-6H", "smiles": "BrC1=CC=CC(=C1)C1=CC=C(Br)C(Br)=C1Br"}, {"compound_id": 3431706, "pref_name": "(3-(1-(PHENYLETHYLCARBAMOYL)ETHYL)PHENYL)(PHENYL)METHYLPHENYLETHYLCARBAMATE ", "inchikey": "FQTITMODXPBKGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H34N2O3/c1-25(32(36)34-22-20-26-12-5-2-6-13-26)29-18-11-19-30(24-29)31(28-16-9-4-10-17-28)38-33(37)35-23-21-27-14-7-3-8-15-27/h2-19,24-25,31H,20-23H2,1H3,(H,34,36)(H,35,37)", "smiles": "CC(C(=O)NCCc1ccccc1)c2cccc(c2)C(OC(=O)NCCc3ccccc3)c4ccccc4"}, {"compound_id": 3218999, "pref_name": "2-CHLORO-4-PHENYLPHENOL", "inchikey": "MXORDJXBRHNWBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8,14H", "smiles": "Oc1ccc(c(Cl)c1)-c1ccccc1"}, {"compound_id": 3205743, "pref_name": "2-NONENYL BUTYRATE", "inchikey": "JTZDGEKMDBKLAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-12-15-13(14)11-4-2/h9-10H,3-8,11-12H2,1-2H3/b10-9+", "smiles": "CCCCCC/C=C/COC(=O)CCC"}, {"compound_id": 3451304, "pref_name": "(3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(4-PHENYLPIPERAZIN-1-YL)METHANETHIONE", "inchikey": "GGPQVBKJPJNVDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4S/c25-20(24-12-11-19(21-24)17-7-3-1-4-8-17)23-15-13-22(14-16-23)18-9-5-2-6-10-18/h1-10H,11-16H2", "smiles": "S=C(N1CCN(CC1)c2ccccc2)N3CCC(=N3)c4ccccc4"}, {"compound_id": 2128650, "pref_name": "VERDINEXOR", "inchikey": "OPAKEJZFFCECPN-XQRVVYSFSA-N", "inchi": "InChI=1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)/b6-4-", "smiles": "O=C(/C=C\\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1ccccn1"}, {"compound_id": 3246437, "pref_name": "TRISODIUM 3-[[4-[[4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-7-SULPHONATO-1-NAPHTHYL]AZO]-2,5-DIMETHYLPHENYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "VQUVUAWDYNXRIM-UHFFFAOYSA-K", "inchi": "InChI=1/C31H24ClN9O9S3.3Na/c1-15-11-26(16(2)10-25(15)40-38-17-12-22-20(28(13-17)53(48,49)50)4-3-5-27(22)52(45,46)47)41-39-24-9-8-23(34-31-36-29(32)35-30(33)37-31)19-7-6-18(14-21(19)24)51(42,43)44;;;/h3-14H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H3,33,34,35,36,37);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(=CC=C(N=NC3=CC(=C(N=NC=4C=C5C(C=CC=C5S(=O)(=O)[O-])=C(C4)S(=O)(=O)[O-])C=C3C)C)C2C1)NC=6N=C(Cl)N=C(N6)N"}, {"compound_id": 3443134, "pref_name": "ETHYL 4-(4-(3-(2-CHLOROPHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "DXBZTQHJPQIZCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN4O2S2/c1-3-28-19(27)17-12(2)23-20(29)26-18(17)13-8-10-14(11-9-13)24-21(30)25-16-7-5-4-6-15(16)22/h4-11,18H,3H2,1-2H3,(H2,23,26,29)(H2,24,25,30)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3ccccc3Cl)cc2"}, {"compound_id": 3252076, "pref_name": "FLAMPROP-M", "inchikey": "YQVMVCCFZCMYQB-SNVBAGLBSA-N", "smiles": "C[C@H](C(=O)O)N(c1ccc(c(c1)Cl)F)C(=O)c2ccccc2"}, {"compound_id": 3201699, "pref_name": "4-CHLORO-1'-(4-METHOXYPHENYL)BENZOHYDRAZIDE", "inchikey": "IJTQUXKLUPYVCA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13ClN2O2/c1-19-13-8-6-12(7-9-13)16-17-14(18)10-2-4-11(15)5-3-10/h2-9,16H,1H3,(H,17,18)", "smiles": "O=C(NNC1=CC=C(OC)C=C1)C2=CC=C(Cl)C=C2"}, {"compound_id": 3236535, "pref_name": "5\u0391-PREGNAN-3,20-DIONE", "inchikey": "XMRPGKVKISIQBV-BJMCWZGWSA-N", "inchi": "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "O=C(C)C2C1(CCC4C(C1CC2)CCC3CC(=O)CCC34C)C"}, {"compound_id": 3438999, "pref_name": "(Z)-N-(4-CYANOPHENYL)-2-(4-(2,4-DIFLUOROBENZYLIDENE)-2-(4-FLUOROPHENYL)-5-OXO-4,5-DIHYDROIMIDAZOL-1-YL)PROPANAMIDE", "inchikey": "WSHADJXJYMKGQE-FMCGGJTJSA-N", "inchi": "InChI=1S/C26H17F3N4O2/c1-15(25(34)31-21-10-2-16(14-30)3-11-21)33-24(17-4-7-19(27)8-5-17)32-23(26(33)35)12-18-6-9-20(28)13-22(18)29/h2-13,15H,1H3,(H,31,34)/b23-12-", "smiles": "CC(N1C(=O)\\C(=C\\c2ccc(F)cc2F)\\N=C1c3ccc(F)cc3)C(=O)Nc4ccc(cc4)C#N"}, {"compound_id": 3246071, "pref_name": "BUTYL ISONICOTINATE", "inchikey": "UMQFMEMKBWWILL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-3-8-13-10(12)9-4-6-11-7-5-9/h4-7H,2-3,8H2,1H3", "smiles": "CCCCOC(=O)c1ccncc1"}, {"compound_id": 3234427, "pref_name": "3-ICOSENYLSUCCINIC ANHYDRIDE", "inchikey": "MFMJQHHDOHWGTL-UHFFFAOYSA-N", "inchi": "InChI=1/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23(25)27-24(22)26/h19-20,22H,2-18,21H2,1H3", "smiles": "O=C1OC(=O)C(C=CCCCCCCCCCCCCCCCCCC)C1"}, {"compound_id": 3435717, "pref_name": "2-(1,3-BIS(2-HYDROXYPHENYL)ALLYLIDENE)-N-(4-FLUOROPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "LRTKSLOZISEZHM-CCDJVQBGSA-N", "inchi": "InChI=1S/C22H18FN3O3/c23-16-10-12-17(13-11-16)24-22(29)26-25-19(18-6-2-4-8-21(18)28)14-9-15-5-1-3-7-20(15)27/h1-14,27-28H,(H2,24,26,29)/b14-9+,25-19+", "smiles": "Oc1ccccc1\\C=C\\C(=N/NC(=O)Nc2ccc(F)cc2)\\c3ccccc3O"}, {"compound_id": 3251647, "pref_name": "1,1'-(IMINODIETHANE-2,1-DIYL)BISIMIDAZOLIDINE-2,4-DIONE", "inchikey": "UIGBTEFXCZEEJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N5O4/c16-7-5-14(9(18)12-7)3-1-11-2-4-15-6-8(17)13-10(15)19/h11H,1-6H2,(H,12,16,18)(H,13,17,19)", "smiles": "O=C1CN(CCNCCN2CC(=O)NC2=O)C(=O)N1"}, {"compound_id": 3233493, "pref_name": "1,3-DIOXOLAN-2-ONE, 4,4-DIMETHYL-", "inchikey": "PUEFXLJYTSRTGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O3/c1-5(2)3-7-4(6)8-5/h3H2,1-2H3", "smiles": "CC1(C)COC(=O)O1"}, {"compound_id": 3222890, "pref_name": "PERFLUOROPENTANOYL FLUORIDE", "inchikey": "RUFSXELMOQBMOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F10O/c6-1(16)2(7,8)3(9,10)4(11,12)5(13,14)15", "smiles": "FC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3194714, "pref_name": "N-BENZYL-2-BROMO-3-METHOXYPROPANAMIDE", "inchikey": "ZNDWHVGHGXQGDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14BrNO2/c1-15-8-10(12)11(14)13-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)", "smiles": "COCC(Br)C(=O)NCc1ccccc1"}, {"compound_id": 3236329, "pref_name": "DIISOOCTYL 2,2'-[(DIMETHYLSTANNYLENE)BIS(THIO)]DIACETATE", "inchikey": "IRFPIPNMASANJY-UHFFFAOYSA-L", "inchi": "InChI=1/2C10H20O2S.2CH3.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;;;/h2*9,13H,3-8H2,1-2H3;2*1H3;/q;;;;+2/p-2/rC22H44O4S2Sn/c1-19(2)13-9-7-11-15-25-21(23)17-27-29(5,6)28-18-22(24)26-16-12-8-10-14-20(3)4/h19-20H,7-18H2,1-6H3", "smiles": "O=C(OCCCCCC(C)C)CS[Sn](SCC(=O)OCCCCCC(C)C)(C)C"}, {"compound_id": 3431350, "pref_name": "(S)-3-AMINO-1-(3,4-DIBROMOPHENYL)-4-(1H-IMIDAZOL-4-YL)BUTAN-2-ONE DIHYDROCHLORIDE", "inchikey": "JUJRRJCCROPYBT-LTCKWSDVSA-N", "inchi": "InChI=1S/C13H13Br2N3O.2ClH/c14-10-2-1-8(3-11(10)15)4-13(19)12(16)5-9-6-17-7-18-9;;/h1-3,6-7,12H,4-5,16H2,(H,17,18);2*1H/t12-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc2ccc(Br)c(Br)c2"}, {"compound_id": 3212819, "pref_name": "11-TETRADECENAL, (11Z)-", "inchikey": "SPFYVVCZIOLVOK-ARJAWSKDSA-N", "inchi": "InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-4,14H,2,5-13H2,1H3/b4-3+", "smiles": "CC/C=C/CCCCCCCCCC=O"}, {"compound_id": 3460130, "pref_name": "4-(5-METHYL-2,3-DIHYDRO-1,2,4-OXADIAZOL-3-YL)-2H-CHROMEN-2-ONE", "inchikey": "RVXGNGFSNMTXIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O3/c1-7-13-12(14-17-7)9-6-11(15)16-10-5-3-2-4-8(9)10/h2-6,12,14H,1H3", "smiles": "CC1=NC(NO1)C2=CC(=O)Oc3ccccc23"}, {"compound_id": 3430211, "pref_name": "2-(2-(3-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-NITROPHENYL)ACETAMIDE", "inchikey": "ZLHMOVCCXVIEGQ-UZYVYHOESA-N", "inchi": "InChI=1S/C18H15FN4O3S/c1-22-16(11-27-18(22)21-14-4-2-3-12(19)9-14)10-17(24)20-13-5-7-15(8-6-13)23(25)26/h2-9,11H,10H2,1H3,(H,20,24)/b21-18-", "smiles": "CN1C(=CS/C/1=N\\c2cccc(F)c2)CC(=O)Nc3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3433017, "pref_name": "(1R,8S)-5-(2-CHLORO-THIAZOL-5-YLMETHYL)-7-NITRO-11-OXA-2,5-DIAZA-TRICYCLO[6.2.1.0(2,6)]UNDEC-6-ENE", "inchikey": "UFRSFWVAFBZPGI-DTWKUNHWSA-N", "inchi": "InChI=1S/C12H13ClN4O3S/c13-12-14-5-7(21-12)6-15-3-4-16-9-2-1-8(20-9)10(11(15)16)17(18)19/h5,8-9H,1-4,6H2/t8-,9+/m0/s1", "smiles": "[O-][N+](=O)C1=C2N(Cc3cnc(Cl)s3)CCN2[C@H]4CC[C@@H]1O4"}, {"compound_id": 3253435, "pref_name": "(8S,9R)-8,9-DIHYDRO-8-[1-METHYL-1-[[(2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL]OXY]ETHYL]-2-OXO-2H-FURO[2,3-H]-1-BENZOPYRAN-9-YL (2Z)-2-METHYL-2-BUTENOATE (ARCHANGELICIN)", "inchikey": "RVGGCRQPGKFZDS-OGYNRYKTSA-N", "inchi": "InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21+/m1/s1", "smiles": "C/C=C(/C)C(=O)O[C@H]1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)/C(=CC)/C"}, {"compound_id": 3234687, "pref_name": "1-SEC-BUTYL-N-ETHYLCYCLOHEPTANECARBOXAMIDE", "inchikey": "POHIHTFXCLMQEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27NO/c1-4-12(3)14(13(16)15-5-2)10-8-6-7-9-11-14/h12H,4-11H2,1-3H3,(H,15,16)", "smiles": "O=C(NCC)C1(CCCCCC1)C(C)CC"}, {"compound_id": 3456669, "pref_name": "3-(BENZYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "KRXQAFWYMJOUMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9F3OS/c11-10(12,13)9(14)7-15-6-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "FC(F)(F)C(=O)CSCc1ccccc1"}, {"compound_id": 3230199, "pref_name": "TETRASODIUM 4,4'-BIS[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "IJABFRMKWXSSKJ-MBCFVHIPSA-J", "inchi": "InChI=1/C32H24Cl2N10O12S4.4Na/c33-27-39-29(35-19-7-11-23(12-8-19)57(45,46)47)43-31(41-27)37-21-5-3-17(25(15-21)59(51,52)53)1-2-18-4-6-22(16-26(18)60(54,55)56)38-32-42-28(34)40-30(44-32)36-20-9-13-24(14-10-20)58(48,49)50;;;;/h1-16H,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=NC(Cl)=NC(=N2)NC3=CC=C(C=CC4=CC=C(C=C4S(=O)(=O)[O-])NC=5N=C(Cl)N=C(N5)NC6=CC=C(C=C6)S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-]"}, {"compound_id": 3253268, "pref_name": "THIAZOLIDINE", "inchikey": "OGYGFUAIIOPWQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2", "smiles": "C1CSC[NH2+]1"}, {"compound_id": 3200976, "pref_name": "TETRAMETHYLTHIURAM MONOSULFIDE", "inchikey": "REQPQFUJGGOFQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2S3/c1-7(2)5(9)11-6(10)8(3)4/h1-4H3", "smiles": "CN(C)C(=S)SC(=S)N(C)C"}, {"compound_id": 3247258, "pref_name": "1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOLE-2-PROPIONIC ACID", "inchikey": "DXXHRZUOTPMGEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h1-4H,5-6H2,(H,13,14)", "smiles": "OC(=O)CCN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3259177, "pref_name": "CARBAMIC ACID, BUTYL-, 2-[(2-CYANOETHYL)[4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]ETHYL ESTER", "inchikey": "WFDRYDMTWFOSCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N6O4/c1-2-3-14-24-22(29)32-17-16-27(15-4-13-23)20-9-5-18(6-10-20)25-26-19-7-11-21(12-8-19)28(30)31/h5-12H,2-4,14-17H2,1H3,(H,24,29)/b26-25+", "smiles": "CCCCNC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3196597, "pref_name": "SODIUM PYROARSENATE", "inchikey": "RWCQXXWSKJVLJA-UHFFFAOYSA-J", "inchi": "InChI=1S/As2H4O7.4Na/c3-1(4,5)9-2(6,7)8;;;;/h(H2,3,4,5)(H2,6,7,8);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].[O-][As]([O-])(=O)O[As]([O-])([O-])=O"}, {"compound_id": 3122947, "pref_name": "CAFICRESTAT", "inchikey": "YRGPAXAVTDMKDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)", "smiles": "O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12"}, {"compound_id": 3202408, "pref_name": "DIHYDRO-3-ISOOCTADECYLFURAN-2,5-DIONE", "inchikey": "XRAJHWOOOMPDFP-UHFFFAOYSA-N", "inchi": "InChI=1/C22H40O3/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-18-21(23)25-22(20)24/h19-20H,3-18H2,1-2H3", "smiles": "O=C1OC(=O)C(C1)CCCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3213507, "pref_name": "4-[3-(HYDROXYMETHYL)ANILINO]-N-[(PROPAN-2-YL)CARBAMOYL]PYRIDINE-3-SULFONAMIDE", "inchikey": "WCYVLAMJCQZUCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)", "smiles": "CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(CO)c1"}, {"compound_id": 3457091, "pref_name": "2-(4-CHLOROPHENYL)-5-(METHYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "KRKKRUGLJYBAEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN2S2/c1-15-11-6-16-12(8-14,17-7-11)9-2-4-10(13)5-3-9/h2-5,11,15H,6-7H2,1H3", "smiles": "CNC1CSC(SC1)(C#N)c2ccc(Cl)cc2"}, {"compound_id": 3242492, "pref_name": "ZINC ADENOSINE TRIPHOSPHATE", "inchikey": "ZKHQWZAMYRWXGA-DGPXGRDGSA-N", "inchi": "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6?,7?,10-/m1/s1", "smiles": "[Zn++].Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H]([O-])[C@H]3[O-]"}, {"compound_id": 3215225, "pref_name": "HYDROGEN 5-METHYL-2-[2-[[5-METHYL-3-(3-SULPHONATOPROPYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-3-(3-SULPHONATOPROPYL)BENZOTHIAZOLIUM", "inchikey": "OCKFAYCPGGIZTF-UHFFFAOYSA-N", "inchi": "InChI=1/C27H32N2O6S4.H2/c1-4-21(17-26-28(11-5-13-38(30,31)32)22-15-19(2)7-9-24(22)36-26)18-27-29(12-6-14-39(33,34)35)23-16-20(3)8-10-25(23)37-27;/h7-10,15-18H,4-6,11-14H2,1-3H3,(H-,30,31,32,33,34,35);1H/q;+1/p-1", "smiles": "[H+].O=S(=O)([O-])CCCN1C(SC2=CC=C(C=C21)C)=CC(=CC=3SC=4C=CC(=CC4[N+]3CCCS(=O)(=O)[O-])C)CC"}, {"compound_id": 3240381, "pref_name": "N,N'-DIOCTADECYLSEBACAMIDE", "inchikey": "YORJEABCJCAFPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H92N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-39-43-47-45(49)41-37-33-29-30-34-38-42-46(50)48-44-40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3,(H,47,49)(H,48,50)", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCC(=O)NCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3441587, "pref_name": "(E)-13-(HEPTYLOXYIMINO)AZACYCLOHEXADECAN-2-ONE", "inchikey": "CCVNIFKQLZTYQQ-DARPEHSRSA-N", "inchi": "InChI=1S/C22H42N2O2/c1-2-3-4-11-14-20-26-24-21-16-12-9-7-5-6-8-10-13-18-22(25)23-19-15-17-21/h2-20H2,1H3,(H,23,25)/b24-21+", "smiles": "CCCCCCCO\\N=C\\1/CCCCCCCCCCC(=O)NCCC1"}, {"compound_id": 3439237, "pref_name": "1-(4-AMINOSULFONYLPHENYL)-3-(4-FLUOROPHENYL)-5-(3,4-DIMETHOXYPHENYL)PYRAZOLINE", "inchikey": "WLVKCFGDFIGZLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22FN3O4S/c1-30-22-12-5-16(13-23(22)31-2)21-14-20(15-3-6-17(24)7-4-15)26-27(21)18-8-10-19(11-9-18)32(25,28)29/h3-13,21H,14H2,1-2H3,(H2,25,28,29)", "smiles": "COc1ccc(cc1OC)C2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4ccc(F)cc4"}, {"compound_id": 3240665, "pref_name": "CLENPIRIN", "inchikey": "MKSYSNRVVYYBIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18Cl2N2/c1-2-3-8-18-9-4-5-14(18)17-11-6-7-12(15)13(16)10-11/h6-7,10H,2-5,8-9H2,1H3", "smiles": "ClC1=CC=C(N=C2N(CCC2)CCCC)C=C1Cl"}, {"compound_id": 3443805, "pref_name": "5-(4-(BENZYLOXY)PHENYL)-3-PHENYL-4,5-DIHYDROISOXAZOLE", "inchikey": "ZPQPLBPZCXTYPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO2/c1-3-7-17(8-4-1)16-24-20-13-11-19(12-14-20)22-15-21(23-25-22)18-9-5-2-6-10-18/h1-14,22H,15-16H2", "smiles": "C(Oc1ccc(cc1)C2CC(=NO2)c3ccccc3)c4ccccc4"}, {"compound_id": 3206758, "pref_name": "ZINC CHROMATE", "inchikey": "NDKWCCLKSWNDBG-UHFFFAOYSA-N", "inchi": "InChI=1S/Cr.4O.Zn/q;;;2*-1;+2", "smiles": "[Zn++].[O-][Cr]([O-])(=O)=O"}, {"compound_id": 3200601, "pref_name": "ALFA-HYDROXYBETAXOLOL", "inchikey": "NDOYCLDFWYZWIO-UHFFFAOYSA-N", "smiles": "CC(C)NCC(COC1=CC=C(C=C1)C(COCC2CC2)O)O"}, {"compound_id": 3260094, "pref_name": "20-(4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)-3,6,9,12,15,18-HEXAOXAICOSAN-1-OL", "inchikey": "HNLXNOZHXNSSPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H50O8/c1-27(2,3)24-28(4,5)25-6-8-26(9-7-25)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29/h6-9,29H,10-24H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1"}, {"compound_id": 3212941, "pref_name": "ACETIC ACID, [(4-NITROPHENYL)AMINO]OXO-", "inchikey": "ZEJKSYPGUAUQKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O5/c11-7(8(12)13)9-5-1-3-6(4-2-5)10(14)15/h1-4H,(H,9,11)(H,12,13)", "smiles": "OC(=O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3261352, "pref_name": "CHLOROTOLURON", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)", "smiles": "c1(c(ccc(c1)NC(N(C)C)=O)C)Cl"}, {"compound_id": 3214077, "pref_name": "(EXO,EXO)-2-METHOXY-5-(5,5,6-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)PHENOL", "inchikey": "HOWLDRFFEKSVNK-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24O2/c1-10-13-8-12(17(10,2)3)9-14(13)11-5-6-16(19-4)15(18)7-11/h5-7,10,12-14,18H,8-9H2,1-4H3", "smiles": "OC1=CC(=CC=C1OC)C2CC3CC2C(C)C3(C)C"}, {"compound_id": 3222560, "pref_name": "DIFETHIALONE", "inchikey": "JHELOZJAKXYVBE-UHFFFAOYNA-N", "inchi": "InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2", "smiles": "OC1=C(C2CC(Cc3c2cccc3)c2ccc(cc2)c2ccc(Br)cc2)C(=O)[S](Cc2ccccc2)C=C1"}, {"compound_id": 3233049, "pref_name": "13-OXABICYCLO[10.1.0]TRIDECA-4,8-DIENE", "inchikey": "OWUVDWLTQIPNLN-CIIODKQPSA-N", "inchi": "InChI=1/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h3-6,11-12H,1-2,7-10H2", "smiles": "O1C2CCC=CCCC=CCCC12"}, {"compound_id": 3230598, "pref_name": "[ADMADDA5]MC\u2010(H4)YHAR", "inchikey": "OCQCDEXNHUNYCY-BPLSHEKDSA-N", "inchi": "InChI=1S/C54H78N10O14/c1-29(26-30(2)43(78-35(7)65)28-36-14-10-9-11-15-36)17-22-39-31(3)46(68)61-41(52(74)75)23-24-44(67)64(8)34(6)49(71)58-33(5)48(70)62-42(27-37-18-20-38(66)21-19-37)51(73)63-45(53(76)77)32(4)47(69)60-40(50(72)59-39)16-12-13-25-57-54(55)56/h9-11,14-15,17-18,20,22,26,30-33,37-43,45,66H,6,12-13,16,19,21,23-25,27-28H2,1-5,7-8H3,(H,58,71)(H,59,72)(H,60,69)(H,61,68)(H,62,70)(H,63,73)(H,74,75)(H,76,77)(H4,55,56,57)/b22-17+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40-,41+,42-,43-,45+/m0/s1", "smiles": "O=C(CC[C@@H](NC([C@H]([C@@H](NC([C@@H](NC([C@H]([C@@H](NC([C@H](C[C@]1([H])CC[C@@H](O)C=C1)N2)=O)C(O)=O)C)=O)CCCCNC(N)=N)=O)/C=C/C(C)=C/[C@@H]([C@H](CC3=CC=CC=C3)OC(C)=O)C)C)=O)C(O)=O)N(C(C(N[C@H](C)C2=O)=O)=C)C"}, {"compound_id": 3220900, "pref_name": "4-AMINOBENZOIC ACID-N-XYLOSIDE", "inchikey": "PSGFZLXZAVWIRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3/c1-10-4-3-5-14(11(10)2)19-16-13-8-6-12(7-9-13)15(17)18/h3-9,16H,1-2H3,(H,17,18)", "smiles": "[Na+].Cc1cccc(ONc2ccc(cc2)C([O-])=O)c1C"}, {"compound_id": 3443698, "pref_name": "3-{[4'-AMINO-5'-(3'',4'',5''-TRIMETHOXYBENZYL)PYRIMIDIN-2'-YL]}HNINO}-5-CHIORO-L-[(3-CHLOROPHENYLPIPERAZINYL)NIETHY]]-L,3-DIHYDRO-2H-INDOL-2-ONE", "inchikey": "WZCFKRYBZAQZAB-ZDNCSJAVSA-N", "inchi": "InChI=1S/C33H33Cl2N7O4/c1-44-27-14-20(15-28(45-2)30(27)46-3)13-21-18-37-33(39-31(21)36)38-29-25-17-23(35)7-8-26(25)42(32(29)43)19-40-9-11-41(12-10-40)24-6-4-5-22(34)16-24/h4-8,14-18H,9-13,19H2,1-3H3,(H2,36,37,39)/b38-29-", "smiles": "COc1cc(Cc2cnc(\\N=C\\3/C(=O)N(CN4CCN(CC4)c5cccc(Cl)c5)c6ccc(Cl)cc36)nc2N)cc(OC)c1OC"}, {"compound_id": 3205347, "pref_name": "AMRINONE", "inchikey": "RNLQIBCLLYYYFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)", "smiles": "Nc1cc(c[nH]c1=O)-c1ccncc1"}, {"compound_id": 3222615, "pref_name": "LIS", "inchikey": "HRTRLSRYZZKPCO-BJDJZHNGSA-N", "inchi": "InChI=1S/C15H29N3O5/c1-5-9(4)12(14(21)17-11(7-19)15(22)23)18-13(20)10(16)6-8(2)3/h8-12,19H,5-7,16H2,1-4H3,(H,17,21)(H,18,20)(H,22,23)/t9-,10-,11-,12-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(O)=O"}, {"compound_id": 3249762, "pref_name": "2-NAPHTHALENECARBONITRILE, 1,2,3,4,5,6,7,8-OCTAHYDRO-8,8-DIMETHYL-", "inchikey": "GYSKLORPARLOKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N/c1-13(2)7-3-4-11-6-5-10(9-14)8-12(11)13/h10H,3-8H2,1-2H3", "smiles": "CC1(C)CCCC2=C1CC(CC2)C#N"}, {"compound_id": 3448139, "pref_name": "6,7-DICHLORO-3-ISOBUTYL-2-PROPOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "MXBMLCPIYGUUPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20Cl2NO2PS/c1-4-5-18-20(21)17(8-10(2)3)9-11-6-12(15)13(16)7-14(11)19-20/h6-7,10H,4-5,8-9H2,1-3H3", "smiles": "CCCOP1(=S)Oc2cc(Cl)c(Cl)cc2CN1CC(C)C"}, {"compound_id": 3200189, "pref_name": "(E)-2-CHLORO-N-[4-CHLORO-2-[(HYDROXYIMINO)PHENYLMETHYL]PHENYL]ACETAMIDE", "inchikey": "JGFXVLJITZQQDW-XDJHFCHBSA-N", "inchi": "InChI=1/C15H12Cl2N2O2/c16-9-14(20)18-13-7-6-11(17)8-12(13)15(19-21)10-4-2-1-3-5-10/h1-8,21H,9H2,(H,18,20)", "smiles": "O=C(NC1=CC=C(Cl)C=C1C(=NO)C=2C=CC=CC2)CCl"}, {"compound_id": 3441619, "pref_name": "(Z)-13-(HEXADECYLOXYIMINO)AZACYCLOPENTADECAN-2-ONE", "inchikey": "XYXXOWLRZVLWBH-OVXWJCGASA-N", "inchi": "InChI=1S/C30H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-28-34-32-29-24-21-18-15-12-13-16-19-22-25-30(33)31-27-26-29/h2-28H2,1H3,(H,31,33)/b32-29-", "smiles": "CCCCCCCCCCCCCCCCO\\N=C/1\\CCCCCCCCCCC(=O)NCC1"}, {"compound_id": 3193371, "pref_name": "M-FLUORO-A,A,A-TRICHLOROTOLUENE", "inchikey": "JRTYPYSADXRJBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4Cl3F/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H", "smiles": "FC1=CC=CC(=C1)C(Cl)(Cl)Cl"}, {"compound_id": 3254357, "pref_name": "2-BROMO-2',4'-DIMETHOXYACETOPHENEONE", "inchikey": "PKVBZABQCCQHLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrO3/c1-13-7-3-4-8(9(12)6-11)10(5-7)14-2/h3-5H,6H2,1-2H3", "smiles": "COc1cc(OC)c(cc1)C(=O)CBr"}, {"compound_id": 3213473, "pref_name": "4-TERT-BUTYLBENZOIC ACID", "inchikey": "KDVYCTOWXSLNNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)", "smiles": "CC(C)(C)c1ccc(cc1)C(O)=O"}, {"compound_id": 3440430, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(3,4-DIMETHYLPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "CWEXHAZARZENLL-BJDHNAIASA-N", "inchi": "InChI=1S/C29H28O5/c1-20-12-13-22(16-21(20)2)14-15-28(30)23-9-7-10-25(17-23)34-18-24-8-5-6-11-26(24)27(19-32-3)29(31)33-4/h5-17,19H,18H2,1-4H3/b15-14+,27-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccc(C)c(C)c3"}, {"compound_id": 3194883, "pref_name": "CYCLOHEXANOL, 2-(1,1-DIMETHYLETHYL)-, 1-PROPANOATE", "inchikey": "YDUUSEAKCIZTQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-5-12(14)15-11-9-7-6-8-10(11)13(2,3)4/h10-11H,5-9H2,1-4H3", "smiles": "CCC(=O)OC1CCCCC1C(C)(C)C"}, {"compound_id": 3249457, "pref_name": "O-ISOPROPOXYPHENYL CHLOROFORMATE", "inchikey": "LCZRGRFZVSOZLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO3/c1-7(2)13-8-5-3-4-6-9(8)14-10(11)12/h3-7H,1-2H3", "smiles": "CC(C)Oc1ccccc1OC(=O)Cl"}, {"compound_id": 3448711, "pref_name": "1-HEXYL-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "DAUBVHYSFXTNAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N3/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)15-13(16)14/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,15)", "smiles": "CCCCCCn1c(N)nc2ccccc12"}, {"compound_id": 3223723, "pref_name": "ACETIC ACID, SULFO-, 1-OCTADECYL ESTER, SODIUM SALT", "inchikey": "DHEFPDMZLDVKSD-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-20(21)19-26(22,23)24/h2-19H2,1H3,(H,22,23,24)", "smiles": "[Na+].CCCCCCCCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-]"}, {"compound_id": 3229270, "pref_name": "1-AMINO-4-((4-AMINO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENESULPHONIC ACID", "inchikey": "RHXWLDRGSCWNOU-UHFFFAOYSA-N", "inchi": "InChI=1/C28H19N3O7S/c29-17-9-10-18(21-20(17)24(32)13-5-1-2-6-14(13)25(21)33)31-19-11-12-28(30,39(36,37)38)23-22(19)26(34)15-7-3-4-8-16(15)27(23)35/h1-11,31H,12,29-30H2,(H,36,37,38)", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(N)C13)NC4=CCC(N)(C=5C(=O)C=6C=CC=CC6C(=O)C45)S(=O)(=O)O"}, {"compound_id": 3247792, "pref_name": "3-[[4-[2-[2-[(3R,4S,5S,6S)-6-CARBOXY-3,4,5-TRIHYDROXYOXAN-2-YL]TETRAZOL-5-YL]PHENYL]PHENYL]METHYL]-2-ETHOXY-1H-BENZIMIDAZOL-3-IUM-4-CARBOXYLIC ACID", "inchikey": "LYKDYQVBGWTPMW-XOEMIVIESA-O", "inchi": "InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-36(33-26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/p+1/t22-,23-,24+,25-,27?/m0/s1", "smiles": "CCOC1=[NH+]c2cccc(c2N1Cc1ccc(cc1)c1ccccc1c1nnn(C2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)n1)C(=O)O"}, {"compound_id": 3450392, "pref_name": "3-(2-CHLOROPYRIDIN-4-YL)-3-(2,4-DIMETHYLPHENYL)-N-PHENETHYLACRYLAMIDE", "inchikey": "DTOYEPSMOMEBNP-CJLVFECKSA-N", "inchi": "InChI=1S/C24H23ClN2O/c1-17-8-9-21(18(2)14-17)22(20-11-13-26-23(25)15-20)16-24(28)27-12-10-19-6-4-3-5-7-19/h3-9,11,13-16H,10,12H2,1-2H3,(H,27,28)/b22-16+", "smiles": "Cc1ccc(\\C(=C\\C(=O)NCCc2ccccc2)\\c3ccnc(Cl)c3)c(C)c1"}, {"compound_id": 3427150, "pref_name": "1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-6-METHOXY-1H-BENZO[D]IMIDAZOLE ", "inchikey": "RNFPQAYHCNOZCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N6O/c1-3-4-9-25-27-23-15-14-20(33-2)16-24(23)32(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26-28-30-31-29-26/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,28,29,30,31)", "smiles": "CCCCc1nc2ccc(OC)cc2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3436810, "pref_name": "4-[2-(1H-INDOL-3-YL)ETHYL]-5-(4-CHLOROBENZYL)-2-[(4-AMINO-5-SULFANYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "JQDUQAGTCNDBMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN8OS/c23-16-7-5-14(6-8-16)11-19-28-30(13-20-26-27-21(33)31(20)24)22(32)29(19)10-9-15-12-25-18-4-2-1-3-17(15)18/h1-8,12,25H,9-11,13,24H2,(H,27,33)", "smiles": "Nn1c(S)nnc1CN2N=C(Cc3ccc(Cl)cc3)N(CCc4c[nH]c5ccccc45)C2=O"}, {"compound_id": 3429193, "pref_name": "PHENYLMETHYLSULFONYLFLUORIDE", "inchikey": "YBYRMVIVWMBXKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "FS(=O)(=O)Cc1ccccc1"}, {"compound_id": 3432037, "pref_name": "1-(6-CHLORO-3-PYRIDYLMETHYL)-2-NITROMETHYLENE-IMIDAZOLIDINE ", "inchikey": "ALNDHUQPXHHNON-JXMROGBWSA-N", "inchi": "InChI=1S/C10H11ClN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-2,5,7,12H,3-4,6H2/b10-7+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3260382, "pref_name": "P,P'-DDE", "inchikey": "UCNVFOCBFJOQAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H", "smiles": "ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": 3242226, "pref_name": "GIBBERELLIN A4", "inchikey": "RSQSQJNRHICNNH-NFMPGMCNSA-N", "inchi": "InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1", "smiles": "O=C(O)C4C21CC(C(=C)C1)CCC2C35OC(=O)C(C)(C34)C(O)CC5"}, {"compound_id": 3432389, "pref_name": "SID47196895 ", "inchikey": "YJNUKHZFGYFSQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN3O3S/c1-2-12-24-21(27)19-18(14-30-17-10-8-16(23)9-11-17)26-29-20(19)22(28)25-13-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,24,27)(H,25,28)", "smiles": "CCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3200441, "pref_name": "ISOBUTYL SALICYLATE", "inchikey": "PTXDBYSCVQQBNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3", "smiles": "CC(C)COC(=O)c1ccccc1O"}, {"compound_id": 3456760, "pref_name": "1-(6-CHLORO-3,4-DIHYDRO-2-(1H-IMIDAZOL-1-YL)-3-ISOPROPYLQUINAZOLIN-4-YL)PROPAN-2-ONE", "inchikey": "XGOVOQFDCBFCKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClN4O/c1-11(2)22-16(8-12(3)23)14-9-13(18)4-5-15(14)20-17(22)21-7-6-19-10-21/h4-7,9-11,16H,8H2,1-3H3", "smiles": "CC(C)N1C(CC(=O)C)c2cc(Cl)ccc2N=C1n3ccnc3"}, {"compound_id": 3217260, "pref_name": "ACETIC ACID, HYDROXY-, METHYL ESTER", "inchikey": "GSJFXBNYJCXDGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O3/c1-6-3(5)2-4/h4H,2H2,1H3", "smiles": "COC(=O)CO"}, {"compound_id": 3454192, "pref_name": "2-(3-((2-CHLORO-4-METHYLPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "WYFQIFVIMXOXFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClNO3/c1-12-7-8-16(15(19)9-12)23-11-13-5-4-6-14(10-13)17(22-3)18(21)20-2/h4-10,17H,11H2,1-3H3,(H,20,21)", "smiles": "CNC(=O)C(OC)c1cccc(COc2ccc(C)cc2Cl)c1"}, {"compound_id": 3245567, "pref_name": "1-CHLORO-2-NITROPROPANE", "inchikey": "FPJNQQRSBJPGHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6ClNO2/c1-3(2-4)5(6)7/h3H,2H2,1H3", "smiles": "CC(CCl)[N+]([O-])=O"}, {"compound_id": 3452417, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-METHOXY-N,9A,11A-TRIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "KCOSTVZZMPPIOT-XYNCURNNSA-N", "inchi": "InChI=1S/C21H32N2O3/c1-20-10-8-16-14(12-22-18-11-13(24)7-9-21(16,18)2)15(20)5-6-17(20)19(25)23(3)26-4/h11,14-17,22H,5-10,12H2,1-4H3/t14-,15-,16-,17+,20-,21+/m0/s1", "smiles": "CON(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3429856, "pref_name": "(4-BENZYLPIPERIDIN-1-YL)(P-TOLYL)METHANONE", "inchikey": "DVOLWKZEIDCCES-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3", "smiles": "Cc1ccc(cc1)C(=O)N2CCC(Cc3ccccc3)CC2"}, {"compound_id": 3213331, "pref_name": "NORARECOLINE", "inchikey": "DYPLDWLIOGXSSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3", "smiles": "COC(=O)C1=CCCNC1"}, {"compound_id": 3448910, "pref_name": "N-{5-[2-(1-PYRROLIDINESULFAMOYL)-4,5-DIMETHOXY-BENZYL]-1,3,4-THIADIAZOL-2-YL}-N-PHENYLAMINE.", "inchikey": "TZGRJDHCXAWFQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O4S2/c1-28-17-12-15(13-20-23-24-21(30-20)22-16-8-4-3-5-9-16)19(14-18(17)29-2)31(26,27)25-10-6-7-11-25/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3,(H,22,24)", "smiles": "COc1cc(Cc2nnc(Nc3ccccc3)s2)c(cc1OC)S(=O)(=O)N4CCCC4"}, {"compound_id": 3232001, "pref_name": "QUINOLINE, 6-CHLORO-", "inchikey": "GKJSZXGYFJBYRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H", "smiles": "Clc1ccc2ncccc2c1"}, {"compound_id": 3458030, "pref_name": "4,6-DIMETHYL-2-(PHENYLAMINO)PYRIMIDINE-5-CARBONITRILE", "inchikey": "RVUMHFXRTXUPLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N4/c1-9-12(8-14)10(2)16-13(15-9)17-11-6-4-3-5-7-11/h3-7H,1-2H3,(H,15,16,17)", "smiles": "Cc1nc(Nc2ccccc2)nc(C)c1C#N"}, {"compound_id": 3216513, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-[METHYL[(NONAFLUOROBUTYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "BEIWUHUHJDEMQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12F9NO4S/c1-6(2)7(22)25-5-4-21(3)26(23,24)11(19,20)9(14,15)8(12,13)10(16,17)18/h1,4-5H2,2-3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C(=C)C"}, {"compound_id": 3242063, "pref_name": "1,1'-METHYLENEBIS[4-AZIDOBENZENE]", "inchikey": "ARKQRZXCXIMZHG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10N6/c14-18-16-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)17-19-15/h1-8H,9H2", "smiles": "[N-]=[N+]=NC1=CC=C(C=C1)CC2=CC=C(N=[N+]=[N-])C=C2"}, {"compound_id": 3250064, "pref_name": "3-(N-BENZYL-N-ETHYLAMINO)PROPANE-1,2-DIOL", "inchikey": "BITYXLZZFQSMRP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19NO2/c1-2-13(9-12(15)10-14)8-11-6-4-3-5-7-11/h3-7,12,14-15H,2,8-10H2,1H3", "smiles": "OCC(O)CN(CC=1C=CC=CC1)CC"}, {"compound_id": 2321549, "pref_name": "AFACIFENACIN", "inchikey": "IJUMFEAYOMCXAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34)", "smiles": "O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1"}, {"compound_id": 3244566, "pref_name": "MADLONGISIDE A", "inchikey": "DMHZAJKTZWTGSC-HYOIHTSTSA-N", "inchi": "InChI=1S/C35H54O10/c1-30(2)9-11-35(29(43)45-28-25(41)24(40)22(39)16-44-28)12-10-33(5)18(19(35)13-30)7-8-23-31(3)14-21(38)27(42)32(4,17-36)26(31)20(37)15-34(23,33)6/h7,19-20,22-28,36-37,39-42H,8-17H2,1-6H3/t19-,20+,22-,23+,24-,25+,26+,27-,28-,31+,32-,33+,34+,35-/m0/s1", "smiles": "C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(CC(=O)[C@@H]([C@@]5(C)CO)O)C)O)C)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O"}, {"compound_id": 3239015, "pref_name": "BENZOIC ACID, OCTYL ESTER", "inchikey": "VECVSKFWRQYTAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3", "smiles": "CCCCCCCCOC(=O)c1ccccc1"}, {"compound_id": 3210113, "pref_name": "NORBORN-5-EN-2-YL ACETATE", "inchikey": "DRWRVXAXXGJZIO-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3", "smiles": "O=C(OC1CC2C=CC1C2)C"}, {"compound_id": 3199463, "pref_name": "N-METHYL-N-(1-OXO-9-OCTADECEN-1-YL)GLYCINE", "inchikey": "DIOYAVUHUXAUPX-UHFFFAOYSA-N", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(O)=O"}, {"compound_id": 3204355, "pref_name": "VERATROYL CHLORIDE", "inchikey": "VIOBGCWEHLRBEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO3/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3", "smiles": "COc1c(OC)cc(cc1)C(=O)Cl"}, {"compound_id": 3246391, "pref_name": "[2-(4-BENZOYL-3-HYDROXYPHENOXY)ETHYL]TRIETHYLAMMONIUM BROMIDE", "inchikey": "KDVPCCLIBMLEJG-UHFFFAOYSA-N", "inchi": "InChI=1/C21H27NO3.BrH/c1-4-22(5-2,6-3)14-15-25-18-12-13-19(20(23)16-18)21(24)17-10-8-7-9-11-17;/h7-13,16H,4-6,14-15H2,1-3H3;1H", "smiles": "[Br-].O=C(C=1C=CC=CC1)C2=CC=C(OCC[N+](CC)(CC)CC)C=C2O"}, {"compound_id": 3453414, "pref_name": "N-TERT-BUTYL-3-(4-ISOPROPYLPHENYL)ACRYLAMIDE", "inchikey": "XDKGBZCNZUJNTK-DHZHZOJOSA-N", "inchi": "InChI=1S/C16H23NO/c1-12(2)14-9-6-13(7-10-14)8-11-15(18)17-16(3,4)5/h6-12H,1-5H3,(H,17,18)/b11-8+", "smiles": "CC(C)c1ccc(\\C=C\\C(=O)NC(C)(C)C)cc1"}, {"compound_id": 3430779, "pref_name": "(E)-N'-(3,4-DIHYDROXYBENZYLIDENE)-2-((4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETOHYDRAZIDE ", "inchikey": "QNRZTTQYTCJTHJ-ZMOGYAJESA-N", "inchi": "InChI=1S/C22H18N6O3S/c29-18-7-6-15(12-19(18)30)13-24-25-20(31)14-32-22-27-26-21(16-8-10-23-11-9-16)28(22)17-4-2-1-3-5-17/h1-13,29-30H,14H2,(H,25,31)/b24-13+", "smiles": "Oc1ccc(\\C=N\\NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1O"}, {"compound_id": 3450221, "pref_name": "RAC-2-(1-METHOXY-2-(METHYLAMINO)-2-OXOETHYL)BENZYL BENZOATE", "inchikey": "UHAFXWBCRJCJND-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO4/c1-19-17(20)16(22-2)15-11-7-6-10-14(15)12-23-18(21)13-8-4-3-5-9-13/h3-11,16H,12H2,1-2H3,(H,19,20)", "smiles": "CNC(=O)C(OC)c1ccccc1COC(=O)c2ccccc2"}, {"compound_id": 3204324, "pref_name": "6-BROMO-1-(2-CYANOETHYL)-2-[4-(DIETHYLAMINO)PHENYL]BENZ[CD]INDOLIUM CHLORIDE", "inchikey": "SLLKGCJHIUTJGJ-UHFFFAOYSA-M", "inchi": "InChI=1/C24H23BrN3.ClH/c1-3-27(4-2)18-11-9-17(10-12-18)24-20-8-5-7-19-21(25)13-14-22(23(19)20)28(24)16-6-15-26;/h5,7-14H,3-4,6,16H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].N#CCC[N+]=1C2=CC=C(Br)C=3C=CC=C(C32)C1C=4C=CC(=CC4)N(CC)CC"}, {"compound_id": 3261373, "pref_name": "3,3'-(BUTYLIMINO)BISPROPANE-1,2-DIOL", "inchikey": "JALKXPURISYHHL-UHFFFAOYSA-N", "inchi": "InChI=1/C10H23NO4/c1-2-3-4-11(5-9(14)7-12)6-10(15)8-13/h9-10,12-15H,2-8H2,1H3", "smiles": "OCC(O)CN(CCCC)CC(O)CO"}, {"compound_id": 3218029, "pref_name": "6-NITRO-2-(PENTAFLUOROETHYL)-1H-BENZIMIDAZOLE", "inchikey": "JEOWEMPCQGMUDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4F5N3O2/c10-8(11,9(12,13)14)7-15-5-2-1-4(17(18)19)3-6(5)16-7/h1-3H,(H,15,16)", "smiles": "[O-][N+](=O)C1=CC2=C(C=C1)N=C(N2)C(F)(F)C(F)(F)F"}, {"compound_id": 3440917, "pref_name": "3-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(NITROMETHYLENE)THIAZOLIDINE", "inchikey": "ZTLMFNYACJYRIS-YFHOEESVSA-N", "inchi": "InChI=1S/C10H10ClN3O2S/c11-9-2-1-8(5-12-9)6-13-3-4-17-10(13)7-14(15)16/h1-2,5,7H,3-4,6H2/b10-7-", "smiles": "[O-][N+](=O)\\C=C\\1/SCCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3195530, "pref_name": "2,4-BIS(1,1-DIMETHYLPROPYL)BENZENEBUTYLAMINE", "inchikey": "LWEXYTVNVZEEEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35N/c1-7-19(3,4)17-13-12-16(11-9-10-14-21)18(15-17)20(5,6)8-2/h12-13,15H,7-11,14,21H2,1-6H3", "smiles": "CCC(C)(C)c1cc(c(CCCCN)cc1)C(C)(C)CC"}, {"compound_id": 2125568, "pref_name": "URSODIOL", "inchikey": "RUDATBOHQWOJDD-UZVSRGJWSA-N", "inchi": "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1", "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3443275, "pref_name": "1-CYCLOPROPYL-6-FLUORO-N'-(4-HYDROXY-3-METHOXYBENZYLIDENE)-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "UZMDINJMNNPWEV-HQDYHJHZSA-N", "inchi": "InChI=1S/C32H32FN5O5/c1-42-23-8-6-21(7-9-23)36-11-13-37(14-12-36)28-17-27-24(16-26(28)33)31(40)25(19-38(27)22-4-5-22)32(41)35-34-18-20-3-10-29(39)30(15-20)43-2/h3,6-10,15-19,22,39H,4-5,11-14H2,1-2H3,(H,35,41)/b34-18-", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)N\\N=C/c5ccc(O)c(OC)c5)C(=O)c4cc3F)C6CC6"}, {"compound_id": 3247998, "pref_name": "4-(DIPHENYLMETHOXY)PIPERIDINIUM CHLORIDE", "inchikey": "HXROHDYGZFFVMO-UHFFFAOYSA-N", "inchi": "InChI=1/C18H21NO.ClH/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)20-17-11-13-19-14-12-17;/h1-10,17-19H,11-14H2;1H", "smiles": "[Cl-].O(C(C=1C=CC=CC1)C=2C=CC=CC2)C3CC[NH2+]CC3"}, {"compound_id": 3194736, "pref_name": "10-OXO-6-DECENOIC ACID", "inchikey": "ZCHRTZZNBMFOMU-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1,3,9H,2,4-8H2,(H,12,13)", "smiles": "O=CCCC=CCCCCC(=O)O"}, {"compound_id": 3240828, "pref_name": "PHENOL, 3-(CHLOROMETHYL)-6-(1,1-DIMETHYLETHYL)-2,4-DIMETHYL-", "inchikey": "WODZSHMAILHEGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClO/c1-8-6-11(13(3,4)5)12(15)9(2)10(8)7-14/h6,15H,7H2,1-5H3", "smiles": "Cc1c(CCl)c(C)c(O)c(c1)C(C)(C)C"}, {"compound_id": 3215263, "pref_name": "TIAZOFURIN", "inchikey": "FVRDYQYEVDDKCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)", "smiles": "NC(=O)c1csc(n1)C2OC(CO)C(O)C2O"}, {"compound_id": 3445529, "pref_name": "(Z)-5-((4-CHLORO-2-(PIPERIDIN-1-YL)THIAZOL-5-YL)METHYLENE)-3-(2,4-DICHLOROBENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "ADSFSDGYMWJEAX-DHDCSXOGSA-N", "inchi": "InChI=1S/C19H16Cl3N3O2S2/c20-12-5-4-11(13(21)8-12)10-25-17(26)15(29-19(25)27)9-14-16(22)23-18(28-14)24-6-2-1-3-7-24/h4-5,8-9H,1-3,6-7,10H2/b15-9-", "smiles": "Clc1ccc(CN2C(=O)S\\C(=C/c3sc(nc3Cl)N4CCCCC4)\\C2=O)c(Cl)c1"}, {"compound_id": 3227449, "pref_name": "DIHEXADECYLCARBAMYL CHLORIDE", "inchikey": "LJRRLTAGSAPCDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H66ClNO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33(34)36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(Cl)=O"}, {"compound_id": 2123874, "pref_name": "ESCITALOPRAM OXALATE", "inchikey": "KTGRHKOEFSJQNS-BDQAORGHSA-N", "inchi": "InChI=1S/C20H21FN2O.C2H2O4/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)/t20-;/m0./s1", "smiles": "CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O"}, {"compound_id": 3456878, "pref_name": "2-CHLORO-6-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)BENZOIC ACID", "inchikey": "LJSAQLRCMQXRTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O5/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2cccc(Cl)c2C(=O)O)n1"}, {"compound_id": 3193542, "pref_name": "4-CHLORO-O-ANISIC ACID", "inchikey": "UFEYMXHWIHFRBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "COc1c(ccc(Cl)c1)C(=O)[O-]"}, {"compound_id": 3427344, "pref_name": "N-(3-((8-BROMO-6-(DIMETHYLAMINO)-9H-PURIN-9-YL)METHYL)PHENYL)METHANESULFONAMIDE ", "inchikey": "UNUSOSXRKVJVNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17BrN6O2S/c1-21(2)13-12-14(18-9-17-13)22(15(16)19-12)8-10-5-4-6-11(7-10)20-25(3,23)24/h4-7,9,20H,8H2,1-3H3", "smiles": "CN(C)c1ncnc2c1nc(Br)n2Cc3cccc(NS(=O)(=O)C)c3"}, {"compound_id": 3206986, "pref_name": "4-[2-(METHYLAMINO)BUTYL]BENZENE-1,2-DIOL", "inchikey": "VDJBHSSFCFZNAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-3-9(12-2)6-8-4-5-10(13)11(14)7-8/h4-5,7,9,12-14H,3,6H2,1-2H3", "smiles": "CCC(Cc1ccc(c(c1)O)O)NC"}, {"compound_id": 3195350, "pref_name": "6-METHYL-2-PROPYL-4-PYRIMIDINYL DIMETHYLCARBAMATE", "inchikey": "CQRUIYKYVFQBRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3O2/c1-5-6-9-12-8(2)7-10(13-9)16-11(15)14(3)4/h7H,5-6H2,1-4H3", "smiles": "CCCC1=NC(C)=CC(OC(=O)N(C)C)=N1;CCCc1nc(C)cc(OC(=O)N(C)C)n1"}, {"compound_id": 3206529, "pref_name": "N-ETHYL-1-(1-METHYLPROPYL)CYCLOHEXANECARBOXAMIDE", "inchikey": "CGGBZUIEPKRGGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25NO/c1-4-11(3)13(12(15)14-5-2)9-7-6-8-10-13/h11H,4-10H2,1-3H3,(H,14,15)", "smiles": "O=C(NCC)C1(CCCCC1)C(C)CC"}, {"compound_id": 3451785, "pref_name": "1-(P-METHOXYPHENYL)-2-(P-FLUOROPHENYLDIAZO)-4,4,4-TRIFLUOROBUTANE-1,3-DIONE", "inchikey": "BTLFMMXAJWURPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14F4N2O3/c1-26-13-8-2-10(3-9-13)15(24)14(16(25)17(19,20)21)23-22-12-6-4-11(18)5-7-12/h2-9,14,22-23H,1H3", "smiles": "COc1ccc(cc1)C(=O)C(NNc2ccc(F)cc2)C(=O)C(F)(F)F"}, {"compound_id": 3194840, "pref_name": "(S)-(4-CYANOPHENYL) 4-(2-METHYLBUTOXY)THIOBENZOATE", "inchikey": "UZGHYWQMZZYYOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO2S/c1-3-14(2)13-22-17-8-6-16(7-9-17)19(21)23-18-10-4-15(12-20)5-11-18/h4-11,14H,3,13H2,1-2H3", "smiles": "CCC(C)COc1ccc(cc1)C(=O)Sc2ccc(cc2)C#N"}, {"compound_id": 3453848, "pref_name": "N-(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YLCARBAMOYL)-3-((2-FLUOROETHOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "LUDXTFNBPLYKEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16FN5O6S2/c1-23-12-16-10(17-13(18-12)24-2)15-11(20)19-27(21,22)9-8(3-6-26-9)7-25-5-4-14/h3,6H,4-5,7H2,1-2H3,(H2,15,16,17,18,19,20)", "smiles": "COc1nc(NC(=O)NS(=O)(=O)c2sccc2COCCF)nc(OC)n1"}, {"compound_id": 3247046, "pref_name": "1,5-DIHYDRO-3-ISOPROPYL-8-METHYL-[1,3]DIOXEPINO[5,6-C]PYRIDIN-9-YL ACETATE", "inchikey": "BINHDFHXALYLJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO4/c1-8(2)14-17-6-11-5-15-9(3)13(19-10(4)16)12(11)7-18-14/h5,8,14H,6-7H2,1-4H3", "smiles": "CC(C)C1OCc2cnc(C)c(OC(C)=O)c2CO1"}, {"compound_id": 3219090, "pref_name": "3,7-DIMETHYLOCT-6-ENYL 2-ETHYLBUTYRATE", "inchikey": "RXKQGAANQROMQG-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,14-15H,6-8,10-12H2,1-5H3", "smiles": "O=C(OCCC(C)CCC=C(C)C)C(CC)CC"}, {"compound_id": 3449101, "pref_name": "3-CHLORO-N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]-BENZAMIDE", "inchikey": "NDYOCQGHQNPIIV-QNMIOERPSA-N", "inchi": "InChI=1S/C29H26ClNO8/c1-34-22-8-15(9-23(35-2)27(22)36-3)24-17-10-20-21(39-13-38-20)11-18(17)26(19-12-37-29(33)25(19)24)31-28(32)14-5-4-6-16(30)7-14/h4-11,19,24-26H,12-13H2,1-3H3,(H,31,32)/t19-,24+,25-,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4cccc(Cl)c4)c5cc6OCOc6cc25"}, {"compound_id": 3242647, "pref_name": "DIBUTYL PHOSPHONATE", "inchikey": "NFJPGAKRJKLOJK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19O3P/c1-3-5-7-10-12(9)11-8-6-4-2/h12H,3-8H2,1-2H3", "smiles": "O=P(OCCCC)OCCCC"}, {"compound_id": 3242997, "pref_name": "3,4-DICHLOROANILINE", "inchikey": "SDYWXFYBZPNOFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2", "smiles": "C1=CC(=C(C=C1N)Cl)Cl"}, {"compound_id": 3459825, "pref_name": "5-(2,5-DIMETHOXYPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "AVXBMVXYFXZYHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O4/c1-23-13-7-8-17(24-2)14(9-13)16-10-15(18-19-16)11-3-5-12(6-4-11)20(21)22/h3-9,16,19H,10H2,1-2H3", "smiles": "COc1ccc(OC)c(c1)C2CC(=NN2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3444737, "pref_name": "3-(3-HYDROXYPHENYL)-1-(PYRIDIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "PXWUCIBTVVNVMI-BQYQJAHWSA-N", "inchi": "InChI=1S/C14H11NO2/c16-12-5-3-4-11(10-12)7-8-14(17)13-6-1-2-9-15-13/h1-10,16H/b8-7+", "smiles": "Oc1cccc(\\C=C\\C(=O)c2ccccn2)c1"}, {"compound_id": 3459888, "pref_name": "4-(4-BROMOPHENYL)-5-(4-CHLOROPHENYL)-2-[(DIETHYLAMINO)METHYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "QVDVAMZGRVURBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20BrClN4S/c1-3-23(4-2)13-24-19(26)25(17-11-7-15(20)8-12-17)18(22-24)14-5-9-16(21)10-6-14/h5-12H,3-4,13H2,1-2H3", "smiles": "CCN(CC)CN1N=C(N(C1=S)c2ccc(Br)cc2)c3ccc(Cl)cc3"}, {"compound_id": 3203248, "pref_name": "GULURONIC ACID", "inchikey": "IAJILQKETJEXLJ-KLVWXMOXSA-N", "inchi": "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)", "smiles": "O[C@@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O"}, {"compound_id": 3450043, "pref_name": "1,3,4,6-TETRA-O-ACETYL-2-DEOXY-2-N,N,NTRIMETHYLAMINO-D-GLUCOSE", "inchikey": "OJOZAKYSCPTJDN-RZJWPAKQSA-N", "inchi": "InChI=1S/C17H28NO9/c1-9(19)23-8-13-15(24-10(2)20)16(25-11(3)21)14(18(5,6)7)17(27-13)26-12(4)22/h13-17H,8H2,1-7H3/q+1/t13-,14-,15-,16-,17?/m1/s1", "smiles": "CC(=O)OC[C@H]1OC(OC(=O)C)[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)[N+](C)(C)C"}, {"compound_id": 3232489, "pref_name": "SODIUM 4-[[(3-CHLORO-1,2,4-BENZOTRIAZIN-7-YL)CARBONYL]AMINO]-2-[[1-(6-CHLORO-O-TOLYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE N4-OXIDE", "inchikey": "SJAFBWOJVYGJTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20Cl2N8O6S/c1-12-4-3-5-16(26)22(12)34-24(37)21(13(2)32-34)31-30-18-11-15(7-9-20(18)42(39,40)41)28-23(36)14-6-8-17-19(10-14)35(38)33-25(27)29-17/h3-11,21,38H,1-2H3,(H,28,36)(H,29,33)(H,39,40,41)", "smiles": "[Na+].CC1=NN(C(=O)C1N=Nc2cc(NC(=O)c3ccc4N=C(Cl)NN([O-])c4c3)ccc2[S](O)(=O)=O)c5c(C)cccc5Cl"}, {"compound_id": 3194131, "pref_name": "METHANONE, 1,1'-[(2,4,4-TRIMETHYLPENTYL)PHOSPHINYLIDENE]BIS[1-(2,6-DIMETHOXYPHENYL)-", "inchikey": "LFOXEOLGJPJZAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H35O7P/c1-17(15-26(2,3)4)16-34(29,24(27)22-18(30-5)11-9-12-19(22)31-6)25(28)23-20(32-7)13-10-14-21(23)33-8/h9-14,17H,15-16H2,1-8H3/t17-/m1/s1", "smiles": "P(C[C@@H](CC(C)(C)C)C)(C(c1c(cccc1OC)OC)=O)(C(c1c(cccc1OC)OC)=O)=O"}, {"compound_id": 3260240, "pref_name": "N-((4-((1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRYL)OXY)PHENYL)METHYL)-2-CHLOROACETAMIDE", "inchikey": "XYJMEPSKBLBCEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17ClN2O5/c24-10-18(28)26-11-12-5-7-13(8-6-12)31-17-9-16(27)19-20(21(17)25)23(30)15-4-2-1-3-14(15)22(19)29/h1-9,27H,10-11,25H2,(H,26,28)", "smiles": "Nc1c(Oc2ccc(CNC(=O)CCl)cc2)cc(O)c2c1C(=O)c1ccccc1C2=O"}, {"compound_id": 3254048, "pref_name": "N-(PHENYLMETHYL)GLYCINE", "inchikey": "KGSVNOLLROCJQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)", "smiles": "OC(=O)CNCc1ccccc1"}, {"compound_id": 3236101, "pref_name": "2-PROPENOIC ACID, 2-(PHOSPHONOOXY)-", "inchikey": "DTBNBXWJWCWCIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)", "smiles": "C=C(C(=O)O)OP(=O)(O)O"}, {"compound_id": 3445914, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(NAPHTHALEN-2-YLMETHYLENE)GUANIDINE", "inchikey": "IIIZUJCVEHYPLX-MTJSOVHGSA-N", "inchi": "InChI=1S/C19H15N5/c20-18(24-19-22-16-7-3-4-8-17(16)23-19)21-12-13-9-10-14-5-1-2-6-15(14)11-13/h1-12H,(H3,20,22,23,24)/b21-12-", "smiles": "N=C(Nc1nc2ccccc2[nH]1)\\N=C/c3ccc4ccccc4c3"}, {"compound_id": 2125996, "pref_name": "BIRICODAR DICITRATE", "inchikey": "VDMKJSJJXQDICL-ZXVJYWQYSA-N", "inchi": "InChI=1S/C34H41N3O7.2C6H8O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t28-;;/m0../s1", "smiles": "COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3428158, "pref_name": "PROPANE-1-SULFONIC ACID [5-(1H-IMIDAZOL-4-YL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL]-AMIDE ", "inchikey": "LGWOIOZYYPNONA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O2S/c1-2-9-22(20,21)19-15-8-4-5-12-13(15)6-3-7-14(12)16-10-17-11-18-16/h4-5,8,10-11,14,19H,2-3,6-7,9H2,1H3,(H,17,18)", "smiles": "CCCS(=O)(=O)Nc1cccc2C(CCCc12)c3c[nH]cn3"}, {"compound_id": 3428404, "pref_name": "(Z)-5-((1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-1H-IMIDAZOL-5-YL)METHYLENE)-1-BUTYLIMIDAZOLIDINE-2,4-DIONE ", "inchikey": "XEKDNMWGRDRXRS-UQQQWYQISA-N", "inchi": "InChI=1S/C29H32N8O2/c1-3-5-11-26-30-18-22(17-25-28(38)31-29(39)36(25)16-6-4-2)37(26)19-20-12-14-21(15-13-20)23-9-7-8-10-24(23)27-32-34-35-33-27/h7-10,12-15,17-18H,3-6,11,16,19H2,1-2H3,(H,31,38,39)(H,32,33,34,35)/b25-17-", "smiles": "CCCCN1C(=O)NC(=O)/C/1=C/c2cnc(CCCC)n2Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3253885, "pref_name": "2-PHENYLPHENOL SODIUM SALT TETRAHYDRATE", "inchikey": "SEVSIOOUCUTMMP-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H10O.Na.4H2O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;;;;/h1-9,13H;;4*1H2/q;+1;;;;/p-1", "smiles": "O.O.O.O.[Na+].[O-]C1=C(C=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3249449, "pref_name": "CHLORAZANIL", "inchikey": "YRZQHIVOIFJEEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN5/c10-6-1-3-7(4-2-6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)", "smiles": "Nc1ncnc(Nc2ccc(Cl)cc2)n1"}, {"compound_id": 3229705, "pref_name": "1-(2-HYDROXYETHYL)PIPERIDINE-4-CARBOXYLIC ACID", "inchikey": "LZJPEZQINGNPQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO3/c10-6-5-9-3-1-7(2-4-9)8(11)12/h7,10H,1-6H2,(H,11,12)", "smiles": "OCCN1CCC(CC1)C(=O)O"}, {"compound_id": 3253434, "pref_name": "2,4,6-TRICHLOROPYRIMIDINE", "inchikey": "DPVIABCMTHHTGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HCl3N2/c5-2-1-3(6)9-4(7)8-2/h1H", "smiles": "Clc1cc(Cl)nc(Cl)n1"}, {"compound_id": 3245071, "pref_name": "2,4,6-TRIIODO-5-[[[2-(1-METHYLETHYL)-1,3-DIOXAN-5-YL]CARBONYL]AMINO]-1,3-BENZENEDICARBONYL DICHLORIDE", "inchikey": "XMXRYULKKLMYGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2I3NO5/c1-5(2)16-26-3-6(4-27-16)15(25)22-12-10(20)7(13(17)23)9(19)8(11(12)21)14(18)24/h5-6,16H,3-4H2,1-2H3,(H,22,25)", "smiles": "CC(C)C1OCC(CO1)C(=O)Nc1c(I)c(C(Cl)=O)c(I)c(C(Cl)=O)c1I"}, {"compound_id": 3443683, "pref_name": "2,6-DI(FURAN-2-YL)-3,5-DIMETHYL-4-OXOPIPERIDINIUM PICRATE", "inchikey": "KOHNELFROZMSFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO3.C6H3N3O7/c1-9-13(11-5-3-7-18-11)16-14(10(2)15(9)17)12-6-4-8-19-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-10,13-14,16H,1-2H3;1-2,10H", "smiles": "CC1C([NH2+]C(C(C)C1=O)c2occc2)c3occc3.[O-]c4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3220168, "pref_name": "[2-HYDROXY-3-[[(2-HYDROXYPHENYL)METHYLENE]AMINO]-5-NITROBENZENE-1-SULPHONATO(3-)-N3,O2,O3]CHROMIUM", "inchikey": "OINVGOFNMHSPCS-UHFFFAOYSA-K", "inchi": "InChI=1S/C13H10N2O7S.Cr/c16-11-4-2-1-3-8(11)7-14-10-5-9(15(18)19)6-12(13(10)17)23(20,21)22;/h1-7,16-17H,(H,20,21,22);/q;+3/p-3", "smiles": "[Cr+3].[O-]C1=C(C=NC2=C([O-])C(=CC(=C2)[N+]([O-])=O)S([O-])(=O)=O)C=CC=C1"}, {"compound_id": 3197010, "pref_name": "POLY[1-(1-OXIDOPYRIDIN-4-YL)ETHYLENE]", "inchikey": "KRFXUBMJBAXOOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO/c1-2-7-3-5-8(9)6-4-7/h2-6H,1H2", "smiles": "[O-][N+]1=CC=C(C=C)C=C1"}, {"compound_id": 3236720, "pref_name": "BENZO[A]CARBAZOLE", "inchikey": "MYKQKWIPLZEVOW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11N/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10,17H", "smiles": "C=1C=CC2=C(C1)C=CC=3C=4C=CC=CC4NC23"}, {"compound_id": 3439020, "pref_name": "9-(3-(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3-DIMETHYLPYRIMIDO[1,2-F]PURINE-2,4,8(1H,3H,9H)-TRIONE", "inchikey": "JDZPUIZBTRXVIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26ClN7O3/c1-26-20-19(21(33)27(2)23(26)34)31-10-7-18(32)30(22(31)25-20)9-4-8-28-11-13-29(14-12-28)17-6-3-5-16(24)15-17/h3,5-7,10,15H,4,8-9,11-14H2,1-2H3", "smiles": "CN1C(=O)N(C)c2nc3N(CCCN4CCN(CC4)c5cccc(Cl)c5)C(=O)C=Cn3c2C1=O"}, {"compound_id": 3194103, "pref_name": "2-ETHOXY-4,6-DIHYDROXYPYRIMIDINE", "inchikey": "XAFQKMFFPFLHAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O3/c1-2-11-6-7-4(9)3-5(10)8-6/h3H,2H2,1H3,(H2,7,8,9,10)", "smiles": "CCOc1nc(O)cc(=O)[nH]1"}, {"compound_id": 3215305, "pref_name": "AMINES, TALLOW, 5+3 EO (R=H)", "inchikey": "UJBIXBPGLCOZFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H35NO8/c18-3-7-22-11-9-20-5-1-17-2-6-21-10-13-24-15-16-25-14-12-23-8-4-19/h17-19H,1-16H2", "smiles": "OCCOCCOCCNCCOCCOCCOCCOCCO"}, {"compound_id": 3198185, "pref_name": "2,3-DIHYDRO-1H-IMIDAZO[1,2-B]PYRAZOLE", "inchikey": "KPMVHELZNRNSMN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7N3/c1-2-7-8-4-3-6-5(1)8/h1-2,6H,3-4H2", "smiles": "N1=CC=C2NCCN12"}, {"compound_id": 3455593, "pref_name": "1-ISOPROPYL-5-[3-(4-METHOXYBENZYLOXY)PHENYF]IMIDAZOLE", "inchikey": "GHZSSKVYXCXZBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O2/c1-15(2)22-14-21-12-20(22)17-5-4-6-19(11-17)24-13-16-7-9-18(23-3)10-8-16/h4-12,14-15H,13H2,1-3H3", "smiles": "COc1ccc(COc2cccc(c2)c3cncn3C(C)C)cc1"}, {"compound_id": 3457887, "pref_name": "2-[1-(4-CHLOROPHENYLAMINO)-4,5-DIMETHYL-1H-IMIDAZOL-2-YLTHIO]-N-(THIAZOL-2-YL)ACETAMIDE", "inchikey": "IHKFKYOOSMMSOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN5OS2/c1-10-11(2)22(21-13-5-3-12(17)4-6-13)16(19-10)25-9-14(23)20-15-18-7-8-24-15/h3-8,21H,9H2,1-2H3,(H,18,20,23)", "smiles": "Cc1nc(SCC(=O)Nc2nccs2)n(Nc3ccc(Cl)cc3)c1C"}, {"compound_id": 3428536, "pref_name": "BILOBALIDE", "inchikey": "MOLPUWBMSBJXER-YKFMWRJQSA-N", "inchi": "InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6?,8-,11?,13?,14+,15?/m0/s1", "smiles": "CC(C)(C)[C@]1(O)CC2OC(=O)CC23C(=O)OC4OC(=O)[C@H](O)C134"}, {"compound_id": 3442548, "pref_name": "4-(5-PHENYL-4,5-DIHYDRO-ISOXAZOL-3-YL)-BENZENE-1,3-DIOL", "inchikey": "UEVRIBHIYGXFKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO3/c17-11-6-7-12(14(18)8-11)13-9-15(19-16-13)10-4-2-1-3-5-10/h1-8,15,17-18H,9H2", "smiles": "Oc1ccc(C2=NOC(C2)c3ccccc3)c(O)c1"}, {"compound_id": 3442219, "pref_name": "(Z)-3',4',5'-TRIMETHOXYAURONE", "inchikey": "QLECUWCDXRAIRW-ZSOIEALJSA-N", "inchi": "InChI=1S/C18H16O5/c1-20-15-9-11(10-16(21-2)18(15)22-3)8-14-17(19)12-6-4-5-7-13(12)23-14/h4-10H,1-3H3/b14-8-", "smiles": "COc1cc(\\C=C\\2/Oc3ccccc3C2=O)cc(OC)c1OC"}, {"compound_id": 3196413, "pref_name": "2-PHENYL-2-PIPERIDINOACETAMIDE", "inchikey": "PPRXELUQRNIPDC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2O/c14-13(16)12(11-7-3-1-4-8-11)15-9-5-2-6-10-15/h1,3-4,7-8,12H,2,5-6,9-10H2,(H2,14,16)", "smiles": "O=C(N)C(C=1C=CC=CC1)N2CCCCC2"}, {"compound_id": 3259845, "pref_name": "DISODIUM 5-[[4-[[3-[[3-[(2,4-DIAMINOPHENYL)AZO]-2-HYDROXY-5-SULPHONATOPHENYL]AZO]-2,6-DIHYDROXYPHENYL]AZO]PHENYL]AZO]SALICYLATE", "inchikey": "JWLRZEVOQGZBHK-UHFFFAOYSA-L", "inchi": "InChI=1/C31H24N10O9S.2Na/c32-15-1-7-22(21(33)11-15)37-39-24-13-19(51(48,49)50)14-25(29(24)44)40-38-23-8-10-27(43)28(30(23)45)41-35-17-4-2-16(3-5-17)34-36-18-6-9-26(42)20(12-18)31(46)47;;/h1-14,42-45H,32-33H2,(H,46,47)(H,48,49,50);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(N=NC=3C(O)=CC=C(N=NC=4C=C(C=C(N=NC5=CC=C(N)C=C5N)C4O)S(=O)(=O)[O-])C3O)C=C2)=CC=C1O"}, {"compound_id": 3238185, "pref_name": "ATROPINE N-OXIDE", "inchikey": "HGWPFSBHDACWNL-LZYIFBDPSA-N", "inchi": "InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?,18?", "smiles": "C[N+]1([O-])[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1"}, {"compound_id": 3444236, "pref_name": "4,6-BIS(M-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL M-TOLYLCARBAMODITHIOATE", "inchikey": "XSVJOVLRFDWVAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N6S2/c1-16-7-4-10-19(13-16)26-22-29-23(27-20-11-5-8-17(2)14-20)31-24(30-22)33-25(32)28-21-12-6-9-18(3)15-21/h4-15H,1-3H3,(H,28,32)(H2,26,27,29,30,31)", "smiles": "Cc1cccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(Nc4cccc(C)c4)n2)c1"}, {"compound_id": 3235099, "pref_name": "ACONITATE", "inchikey": "GTZCVFVGUGFEME-IWQZZHSRSA-N", "inchi": "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-", "smiles": "O=C(O)/C=C(/CC(=O)O)C(=O)O"}, {"compound_id": 3447444, "pref_name": "3-(5-SEC-BUTOXY-4-CHLORO-2-FLUOROPHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "GFMXROCANGIJCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17ClFNO4/c1-5-9(4)22-13-7-12(11(18)6-10(13)17)19-15(20)14(8(2)3)23-16(19)21/h6-7,9H,5H2,1-4H3", "smiles": "CCC(C)Oc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Cl"}, {"compound_id": 3252612, "pref_name": "MEXOPROFEN", "inchikey": "DXKIKFNSKJTQBC-KKXIITGPSA-N", "inchi": "InChI=1S/C16H22O2/c1-11-5-3-4-6-15(11)14-9-7-13(8-10-14)12(2)16(17)18/h7-12,15H,3-6H2,1-2H3,(H,17,18)/t11-,12?,15-/m1/s1", "smiles": "C[C@@H]1CCCC[C@H]1c2ccc(cc2)C(C)C(O)=O"}, {"compound_id": 3225707, "pref_name": "N2-(1-OXODECYL)-L-LYSINE", "inchikey": "HWNOUKMTAAQVNH-AWEZNQCLSA-N", "inchi": "InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21)/t14-/m1/s1", "smiles": "CCCCCCCCCC(=O)NC(CCCCN)C(=O)O"}, {"compound_id": 3204726, "pref_name": "2-HYDROXY-5-METHYLBENZOPHENONE", "inchikey": "OQERFUGURPLBQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11/h2-9,15H,1H3", "smiles": "Cc1ccc(O)c(c1)C(=O)c1ccccc1"}, {"compound_id": 3452038, "pref_name": "4,6-DIACETYL-1,3-DI(2-METHYLPHENYLCARBONYLOXY)BENZENE", "inchikey": "SGQFQISEVDORLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22O6/c1-15-9-5-7-11-19(15)25(29)31-23-14-24(22(18(4)28)13-21(23)17(3)27)32-26(30)20-12-8-6-10-16(20)2/h5-14H,1-4H3", "smiles": "CC(=O)c1cc(C(=O)C)c(OC(=O)c2ccccc2C)cc1OC(=O)c3ccccc3C"}, {"compound_id": 3223724, "pref_name": "(2-OXO-1,2-DIPHENYLETHOXY)METHYL DODECANE-1-SULPHONATE", "inchikey": "HWGDUDVARBKUGF-UHFFFAOYSA-N", "inchi": "InChI=1/C27H38O5S/c1-2-3-4-5-6-7-8-9-10-17-22-33(29,30)32-23-31-27(25-20-15-12-16-21-25)26(28)24-18-13-11-14-19-24/h11-16,18-21,27H,2-10,17,22-23H2,1H3", "smiles": "O=C(C=1C=CC=CC1)C(OCOS(=O)(=O)CCCCCCCCCCCC)C=2C=CC=CC2"}, {"compound_id": 3197814, "pref_name": "2,6-DINONYLPHENOL", "inchikey": "CVIAERHUEXHJNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O/c1-3-5-7-9-11-13-15-18-22-20-17-21-23(24(22)25)19-16-14-12-10-8-6-4-2/h17,20-21,25H,3-16,18-19H2,1-2H3", "smiles": "CCCCCCCCCc1cccc(CCCCCCCCC)c1O"}, {"compound_id": 3460704, "pref_name": "4-{4-[2-(4-(2-METHOXYQUINOXALIN-3-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}THIAZOL-2-OL", "inchikey": "NSLRFWQALXHNHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N5O2S/c1-31-23-22(25-19-4-2-3-5-20(19)26-23)29-14-12-28(13-15-29)11-10-17-6-8-18(9-7-17)21-16-32-24(30)27-21/h2-9,16H,10-15H2,1H3,(H,27,30)", "smiles": "COc1nc2ccccc2nc1N3CCN(CCc4ccc(cc4)c5csc(O)n5)CC3"}, {"compound_id": 3244391, "pref_name": "(S)-2,2,3-TRIMETHYLCYCLOPENT-3-ENE-1-ACETALDEHYDE", "inchikey": "OGCGGWYLHSJRFY-VIFPVBQESA-N", "inchi": "InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m0/s1", "smiles": "CC1=CC[C@@H](CC=O)C1(C)C"}, {"compound_id": 3196503, "pref_name": "DISODIUM 8-HYDROXY-7-[(6-SULPHONATO-2-NAPHTHYL)AZO]QUINOLINE-5-SULPHONATE", "inchikey": "IFVGQKHFUZRWNA-UHFFFAOYSA-L", "inchi": "InChI=1/C19H13N3O7S2.2Na/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13;;/h1-10,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C2C=C(N=NC3=CC(=C4C=CC=NC4=C3O)S(=O)(=O)[O-])C=CC2=C1"}, {"compound_id": 3459455, "pref_name": "2-CHLOROMETHYL-6-NITROQUINOXALINE", "inchikey": "SUCBYLCQEWUFIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClN3O2/c10-4-6-5-11-9-3-7(13(14)15)1-2-8(9)12-6/h1-3,5H,4H2", "smiles": "[O-][N+](=O)c1ccc2nc(CCl)cnc2c1"}, {"compound_id": 3229424, "pref_name": "CLORPRENALINE", "inchikey": "SSMSBSWKLKKXGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3", "smiles": "CC(C)NCC(O)c1ccccc1Cl"}, {"compound_id": 3455276, "pref_name": "3-(2-CHLOROBENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "QHCCXJOVLNGLRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14ClF3N2O/c1-12-9-16(13-6-4-7-15(10-13)19(21,22)23)18(25-24-12)26-11-14-5-2-3-8-17(14)20/h2-10H,11H2,1H3", "smiles": "Cc1cc(c(OCc2ccccc2Cl)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3214541, "pref_name": "2,3,5-TRIMETHYLPHENOL", "inchikey": "OGRAOKJKVGDSFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3", "smiles": "Cc1cc(C)c(C)c(O)c1"}, {"compound_id": 3260041, "pref_name": "PERFLUOROHEPTANE SULFONAMIDO AMINE", "inchikey": "RFJQYRXZGNILIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13F15N2O2S/c1-29(2)5-3-4-28-32(30,31)12(26,27)10(21,22)8(17,18)6(13,14)7(15,16)9(19,20)11(23,24)25/h28H,3-5H2,1-2H3", "smiles": "C(N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCN(C)C"}, {"compound_id": 3455349, "pref_name": "2-CHLORO-N-(2,6-DIMETHYLPHENYL)-N-(1-(4-METHOXYPHENYL)VINYL)ACETAMIDE", "inchikey": "WINQMFRMZTVHNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClNO2/c1-13-6-5-7-14(2)19(13)21(18(22)12-20)15(3)16-8-10-17(23-4)11-9-16/h5-11H,3,12H2,1-2,4H3", "smiles": "COc1ccc(cc1)C(=C)N(C(=O)CCl)c2c(C)cccc2C"}, {"compound_id": 3245686, "pref_name": "4-ETHYL-1,2-BIS(1-PHENYLETHYL)BENZENE", "inchikey": "HIWZLNTZYOZWBH-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-4-20-15-16-23(18(2)21-11-7-5-8-12-21)24(17-20)19(3)22-13-9-6-10-14-22/h5-19H,4H2,1-3H3", "smiles": "C=1C=CC(=CC1)C(C2=CC=C(C=C2C(C=3C=CC=CC3)C)CC)C"}, {"compound_id": 3217764, "pref_name": "3,5-BIS(TERT-BUTYL)BENZOIC ACID", "inchikey": "NCTSLPBQVXUAHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h7-9H,1-6H3,(H,16,17)", "smiles": "CC(C)(C)c1cc(cc(c1)C(=O)O)C(C)(C)C"}, {"compound_id": 3241912, "pref_name": "TAUROSTEINE", "inchikey": "JJXDGYJCYKWEAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO4S2/c9-7(6-2-1-4-13-6)8-3-5-14(10,11)12/h1-2,4H,3,5H2,(H,8,9)(H,10,11,12)", "smiles": "O[S](=O)(=O)CCNC(=O)c1sccc1"}, {"compound_id": 3429252, "pref_name": "EQUOL", "inchikey": "ADFCQWZHKCXPAJ-GFCCVEGCSA-N", "inchi": "InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1", "smiles": "Oc1ccc(cc1)[C@H]2COc3cc(O)ccc3C2"}, {"compound_id": 3457238, "pref_name": "(S)-METHYL 2-CINNAMAMIDOPROPANOATE", "inchikey": "PEGDZUDNIIQFJI-DDXVTDLHSA-N", "inchi": "InChI=1S/C13H15NO3/c1-10(13(16)17-2)14-12(15)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,14,15)/b9-8+/t10-/m0/s1", "smiles": "COC(=O)[C@H](C)NC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3210792, "pref_name": "ETHYL 7-CHLORO-6-FLUORO-1-(FORMYLAMINO)-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLATE", "inchikey": "JSRUDJNKLVNSGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10ClFN2O4/c1-2-21-13(20)8-5-17(16-6-18)11-4-9(14)10(15)3-7(11)12(8)19/h3-6H,2H2,1H3,(H,16,18)", "smiles": "O=CNN1C=C(C(=O)OCC)C(=O)C2=CC(F)=C(Cl)C=C21"}, {"compound_id": 3453701, "pref_name": "(S)-METHYL 2-(6-FLUORO-7-(2,4,6-TRIFLUOROPHENYL)PYRIDO[2,3-B]PYRAZIN-8-YLAMINO)-3-METHYLBUTANOATE", "inchikey": "YLGKIJYEIMZIRB-AWEZNQCLSA-N", "inchi": "InChI=1S/C19H16F4N4O2/c1-8(2)14(19(28)29-3)26-15-13(12-10(21)6-9(20)7-11(12)22)17(23)27-18-16(15)24-4-5-25-18/h4-8,14H,1-3H3,(H,25,26,27)/t14-/m0/s1", "smiles": "COC(=O)[C@@H](Nc1c(c(F)nc2nccnc12)c3c(F)cc(F)cc3F)C(C)C"}, {"compound_id": 3252542, "pref_name": "4-HYDROXYNONENAL", "inchikey": "JVJFIQYAHPMBBX-FNORWQNLSA-N", "inchi": "InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+", "smiles": "[H]C(C=O)=C([H])C(O)CCCCC;CCCCCC(O)C=CC=O"}, {"compound_id": 3437163, "pref_name": "(2R,3R,4S,5R)-2-(6-(5-ETHOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "RIDRKEKFAXCXMM-SEQHXNGFSA-N", "inchi": "InChI=1S/C22H27N5O5/c1-2-31-15-8-4-5-12-13(15)6-3-7-14(12)26-20-17-21(24-10-23-20)27(11-25-17)22-19(30)18(29)16(9-28)32-22/h4-5,8,10-11,14,16,18-19,22,28-30H,2-3,6-7,9H2,1H3,(H,23,24,26)/t14?,16-,18-,19-,22-/m1/s1", "smiles": "CCOc1cccc2C(CCCc12)Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O"}, {"compound_id": 3197384, "pref_name": "1,3-BENZENEDICARBOXYLIC ACID", "inchikey": "QQVIHTHCMHWDBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)", "smiles": "OC(=O)c1cccc(c1)C(O)=O"}, {"compound_id": 3239857, "pref_name": "19-HYDROXYSARMENTOGENIN", "inchikey": "XGJCABJTDFDRRF-VHCPLORKSA-N", "inchi": "InChI=1S/C23H34O6/c1-21-10-18(26)20-17(3-2-14-9-15(25)4-6-22(14,20)12-24)23(21,28)7-5-16(21)13-8-19(27)29-11-13/h8,14-18,20,24-26,28H,2-7,9-12H2,1H3/t14-,15+,16-,17-,18-,20-,21-,22-,23+/m1/s1", "smiles": "C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@H]5[C@@]3(CC[C@@H](C5)O)CO)O"}, {"compound_id": 3229177, "pref_name": "METHYLNITRONITROSOGUANIDINE", "inchikey": "VZUNGTLZRAYYDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)", "smiles": "CN(N=O)/C(=N/[N+](=O)[O-])/N"}, {"compound_id": 3245054, "pref_name": "NONANEDIOIC ACID", "inchikey": "BDJRBEYXGGNYIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)", "smiles": "OC(=O)CCCCCCCC(O)=O"}, {"compound_id": 3198558, "pref_name": "2-ETHYLHEXYL HEXADECANOATE", "inchikey": "SFAAOBGYWOUHLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-24(25)26-22-23(6-3)20-8-5-2/h23H,4-22H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC"}, {"compound_id": 3433636, "pref_name": "METHYL(E,E)-3-METHOXY-2-[2-((((1-(4-CHLORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL)PHENYL]PROPENOATE", "inchikey": "CUOIJYTVQLRDCI-IVYNUYEBSA-N", "inchi": "InChI=1S/C23H22ClNO4/c1-15(18-11-16-8-6-10-22(24)20(16)12-18)25-29-13-17-7-4-5-9-19(17)21(14-27-2)23(26)28-3/h4-10,12,14H,11,13H2,1-3H3/b21-14+,25-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/C)\\C2=Cc3c(Cl)cccc3C2"}, {"compound_id": 3232865, "pref_name": "(S)-AZETIDINE-2-CARBOXYLIC ACID", "inchikey": "IADUEWIQBXOCDZ-VKHMYHEASA-N", "inchi": "InChI=1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)", "smiles": "O=C(O)C1NCC1"}, {"compound_id": 3201220, "pref_name": "2,3,4,6-TETRAFLUOROANILINE", "inchikey": "SBYRHTZJKKWEMP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3F4N/c7-2-1-3(8)6(11)5(10)4(2)9/h1H,11H2", "smiles": "FC=1C=C(F)C(N)=C(F)C1F"}, {"compound_id": 3206462, "pref_name": "2-[(4-METHYL-2-NITROPHENYL)AZO]-OXO-N-(O-TOLYL)BUTYRAMIDE", "inchikey": "UVCNYGKGCXIZDV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18N4O4/c1-11-8-9-15(16(10-11)22(25)26)20-21-17(13(3)23)18(24)19-14-7-5-4-6-12(14)2/h4-10,17H,1-3H3,(H,19,24)", "smiles": "O=C(NC=1C=CC=CC1C)C(N=NC2=CC=C(C=C2N(=O)=O)C)C(=O)C"}, {"compound_id": 3432810, "pref_name": "2,3-DIBROMO-1,4-NAPHTHOQUINONE", "inchikey": "PSMABVOYZJWFBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Br2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H", "smiles": "BrC1=C(Br)C(=O)c2ccccc2C1=O"}, {"compound_id": 3224675, "pref_name": "3-({3-[(2-HYDROXYETHYL)(DIMETHYL)AZANIUMYL]PROPYL}[(PERFLUOROHEXYL)SULFONYL]AMINO)-1-PROPANESULFONATE", "inchikey": "WYFODDRZFDBDDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23F13N2O6S2/c1-31(2,8-9-32)7-3-5-30(6-4-10-38(33,34)35)39(36,37)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h32H,3-10H2,1-2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC[S]([O-])(=O)=O)CC[N+](CCO)(C)C"}, {"compound_id": 3435360, "pref_name": "3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)BUTOXY)PHENYL DIMETHYLCARBAMATE", "inchikey": "QDRZCPOTXDMJSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22F3NO4/c1-24(2)19(25)28-18-7-5-6-17(14-18)27-13-4-3-12-26-16-10-8-15(9-11-16)20(21,22)23/h5-11,14H,3-4,12-13H2,1-2H3", "smiles": "CN(C)C(=O)Oc1cccc(OCCCCOc2ccc(cc2)C(F)(F)F)c1"}, {"compound_id": 3446677, "pref_name": "2-{2-[1-(2-METHOXYPHENYL)ETHYLIDENE]HYDRAZINO}-4-METHYLBENZO[D]THIAZOLE", "inchikey": "UZHJYSOPDZKFIJ-XDHOZWIPSA-N", "inchi": "InChI=1S/C17H17N3OS/c1-11-7-6-10-15-16(11)18-17(22-15)20-19-12(2)13-8-4-5-9-14(13)21-3/h4-10H,1-3H3,(H,18,20)/b19-12+", "smiles": "COc1ccccc1\\C(=N\\Nc2nc3c(C)cccc3s2)\\C"}, {"compound_id": 3250739, "pref_name": "2,2-DIMETHYL-3-(2-METHYL-1-OXOPROPOXY)PROPYL 3-HYDROXYPIVALATE", "inchikey": "YOGYDRXODPAZFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O5/c1-10(2)11(16)18-8-13(3,4)9-19-12(17)14(5,6)7-15/h10,15H,7-9H2,1-6H3", "smiles": "CC(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)CO"}, {"compound_id": 3428095, "pref_name": "(E)-3-(2-METHOXYPHENYL)-1-PHENYLPROP-2-EN-1-ONE ", "inchikey": "ZWTRSTWJBWJEFR-VAWYXSNFSA-N", "inchi": "InChI=1S/C16H14O2/c1-18-16-10-6-5-9-14(16)11-12-15(17)13-7-3-2-4-8-13/h2-12H,1H3/b12-11+", "smiles": "COc1ccccc1\\C=C\\C(=O)c2ccccc2"}, {"compound_id": 3193524, "pref_name": "N-BENZYLMETHACRYLAMIDE", "inchikey": "CEBFLGHPYLIZSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO/c1-9(2)11(13)12-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,12,13)", "smiles": "CC(=C)C(=O)NCc1ccccc1"}, {"compound_id": 3255439, "pref_name": "[D-ASP3,ADMADDA5,THR7]MC-LR", "inchikey": "QJNPZTRQEFLDPL-KDMVTSMASA-N", "inchi": "InChI=1S/C49H74N10O14/c1-25(2)21-36-45(67)58-37(48(71)72)24-40(63)54-34(15-12-20-52-49(50)51)44(66)55-33(17-16-26(3)22-27(4)38(73-31(8)61)23-32-13-10-9-11-14-32)28(5)42(64)56-35(47(69)70)18-19-39(62)59-41(30(7)60)46(68)53-29(6)43(65)57-36/h9-11,13-14,16-17,22,25,27-30,33-38,41,60H,12,15,18-21,23-24H2,1-8H3,(H,53,68)(H,54,63)(H,55,66)(H,56,64)(H,57,65)(H,58,67)(H,59,62)(H,69,70)(H,71,72)(H4,50,51,52)/b17-16+,26-22+/t27-,28-,29+,30?,33-,34-,35+,36-,37+,38-,41-/m0/s1", "smiles": "O=C(CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC(C)=O)CC1=CC=CC=C1)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N2)CC(C)C)=O)=O)=O)=O)N[C@@H](C(O)C)C(N[C@@H](C2=O)C)=O"}, {"compound_id": 3233091, "pref_name": "ETHANONE, 2-(1-ETHYLNAPHTHO[1,2-D]THIAZOL-2(1H)-YLIDENE)-1-PHENYL-", "inchikey": "GQYDZBRCPSLDOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NOS/c1-2-22-20(14-18(23)16-9-4-3-5-10-16)24-19-13-12-15-8-6-7-11-17(15)21(19)22/h3-14H,2H2,1H3/b20-14-", "smiles": "CCn1/c(=C/C(=O)c2ccccc2)/sc2ccc3ccccc3c12"}, {"compound_id": 3227485, "pref_name": "4-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN", "inchikey": "YSNVSVCWTBLLRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c7-5-6-1-3-8-4-2-6/h6-7H,1-5H2", "smiles": "OCC1CCOCC1"}, {"compound_id": 3455271, "pref_name": "3-(4-METHOXYBENZYLOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "XMUZZGSVWAAAGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O2/c1-13-10-18(15-4-3-5-16(11-15)20(21,22)23)19(25-24-13)27-12-14-6-8-17(26-2)9-7-14/h3-11H,12H2,1-2H3", "smiles": "COc1ccc(COc2nnc(C)cc2c3cccc(c3)C(F)(F)F)cc1"}, {"compound_id": 3230101, "pref_name": "5-[2-(DIMETHYLAMINO)ETHYL]-2-(4-HYDROXYPHENYL)-4-OXO-2,3,4,5-TETRAHYDRO-1,5-BENZOTHIAZEPIN-3-YL ACETATE", "inchikey": "ALISTFINEQANJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3", "smiles": "CN(CCN1c2ccccc2SC(C(C1=O)OC(=O)C)c1ccc(cc1)O)C"}, {"compound_id": 3198948, "pref_name": "PROPANENITRILE, 3-[[4-[(4-NITROPHENYL)AZO]PHENYL][2-[[(PHENYLAMINO)CARBONYL]OXY]ETHYL]AMINO]-", "inchikey": "TYSBKZZQBVAKMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N6O4/c25-15-4-16-29(17-18-34-24(31)26-19-5-2-1-3-6-19)22-11-7-20(8-12-22)27-28-21-9-13-23(14-10-21)30(32)33/h1-3,5-14H,4,16-18H2,(H,26,31)/b28-27+", "smiles": "[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(cc1)N(CCOC(=O)Nc1ccccc1)CCC#N"}, {"compound_id": 3451805, "pref_name": "3,3'-(METHYLENEDI-1,4-PHENYLENE)BIS(4-{[4-(DIBENZO[B,F][1,4]THIAZEPIN-11-YL)PIPE RAZIN-1-YL]METHYL}SYDNONE)", "inchikey": "PVQJXFXBZVQTGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H46N10O4S2/c64-52-44(34-58-25-29-60(30-26-58)50-40-9-1-5-13-46(40)68-48-15-7-3-11-42(48)54-50)62(56-66-52)38-21-17-36(18-22-38)33-37-19-23-39(24-20-37)63-45(53(65)67-57-63)35-59-27-31-61(32-28-59)51-41-10-2-6-14-47(41)69-49-16-8-4-12-43(49)55-51/h1-24H,25-35H2", "smiles": "[O-]c1on[n+](c1CN2CCN(CC2)C3=Nc4ccccc4Sc5ccccc35)c6ccc(Cc7ccc(cc7)[n+]8noc([O-])c8CN9CCN(CC9)C%10=Nc%11ccccc%11Sc%12ccccc%10%12)cc6"}, {"compound_id": 3452390, "pref_name": "3BETA-CHLORO-CHOLEST-6-ONE CYCLOHEXYL THIOSEMICARBAZONE", "inchikey": "SDCCQWNRCAMEHH-RIZBSKSJSA-N", "inchi": "InChI=1S/C34H58ClN3S/c1-22(2)10-9-11-23(3)27-14-15-28-26-21-31(37-38-32(39)36-25-12-7-6-8-13-25)30-20-24(35)16-18-34(30,5)29(26)17-19-33(27,28)4/h22-30H,6-21H2,1-5H3,(H2,36,38,39)/b37-31+/t23-,24+,26+,27-,28+,29+,30?,33-,34-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C\\C(=N/NC(=S)NC4CCCCC4)\\C5C[C@@H](Cl)CC[C@]5(C)[C@H]3CC[C@]12C"}, {"compound_id": 2125213, "pref_name": "SECNIDAZOLE", "inchikey": "KPQZUUQMTUIKBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CC(C)O"}, {"compound_id": 3216224, "pref_name": "(2S)-2-HYDROXYBUTANEDIOIC ACID", "inchikey": "BJEPYKJPYRNKOW-REOHCLBHSA-N", "inchi": "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1", "smiles": "O=C(O)C[C@H](O)C(=O)O"}, {"compound_id": 3437092, "pref_name": "2-(2,3-DIOXO-2,3-DIHYDRO-1H-INDOL-1-YL)-N-(4-NITROPHENYL)ACETAMIDE", "inchikey": "KKDJSVAOORLTRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N3O5/c20-14(17-10-5-7-11(8-6-10)19(23)24)9-18-13-4-2-1-3-12(13)15(21)16(18)22/h1-8H,9H2,(H,17,20)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)CN2C(=O)C(=O)c3ccccc23)cc1"}, {"compound_id": 3223103, "pref_name": "ISOPROPYLIDENEDI-P-PHENYLENE TETRA-O-TOLYL BIS(PHOSPHATE)", "inchikey": "BXYCHPONLSDFMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H42O8P2/c1-31-15-7-11-19-39(31)48-52(44,49-40-20-12-8-16-32(40)2)46-37-27-23-35(24-28-37)43(5,6)36-25-29-38(30-26-36)47-53(45,50-41-21-13-9-17-33(41)3)51-42-22-14-10-18-34(42)4/h7-30H,1-6H3", "smiles": "Cc1c(OP(=O)(Oc2ccc(cc2)C(C)(C)c2ccc(OP(=O)(Oc3c(C)cccc3)Oc3c(C)cccc3)cc2)Oc2c(C)cccc2)cccc1"}, {"compound_id": 3203425, "pref_name": "3-OXO-3-(P-(PHENYLTHIO)PHENYL)DITHIOPROPIONIC ACID", "inchikey": "GAVCSUDWLMBAJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12OS3/c16-14(10-15(17)18)11-6-8-13(9-7-11)19-12-4-2-1-3-5-12/h1-9H,10H2,(H,17,18)", "smiles": "SC(=S)CC(=O)c1ccc(Sc2ccccc2)cc1"}, {"compound_id": 3455408, "pref_name": "2-HEXYL-6-METHOXY-4-((4-METHYLPIPERIDIN-1-YL)METHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "HPMMLISUZTWFKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33NO3/c1-4-5-6-7-8-17-19(21)16(13-18(22-3)23-17)14-20-11-9-15(2)10-12-20/h13,15,17-18H,4-12,14H2,1-3H3", "smiles": "CCCCCCC1OC(OC)C=C(CN2CCC(C)CC2)C1=O"}, {"compound_id": 3227120, "pref_name": "1H-INDOL-3-YL N-((4-METHYLPHENYL)SULPHONYL)-L-ALANINATE", "inchikey": "CBIVSVOVPJAVRE-ZDUSSCGKSA-N", "inchi": "InChI=1S/C18H18N2O4S/c1-12-7-9-14(10-8-12)25(22,23)20-13(2)18(21)24-17-11-19-16-6-4-3-5-15(16)17/h3-11,13,19-20H,1-2H3/t13-/m0/s1", "smiles": "CC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1c[nH]c2ccccc12"}, {"compound_id": 3458367, "pref_name": "4-[6-(4-METHOXYPHENYL)-3-(4-METHYLPHENYL)-4-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "QIHJEYUCFCIPNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21F3N4O3S/c1-16-3-5-18(6-4-16)25-24-22(27(28,29)30)15-23(17-7-11-20(37-2)12-8-17)32-26(24)34(33-25)19-9-13-21(14-10-19)38(31,35)36/h3-15H,1-2H3,(H2,31,35,36)", "smiles": "COc1ccc(cc1)c2cc(c3c(nn(c4ccc(cc4)S(=O)(=O)N)c3n2)c5ccc(C)cc5)C(F)(F)F"}, {"compound_id": 3222980, "pref_name": "1-CHLOROBUTANE-2,3-DIONE", "inchikey": "AHPSZWVDPABXPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClO2/c1-3(6)4(7)2-5/h2H2,1H3", "smiles": "CC(=O)C(=O)CCl"}, {"compound_id": 3438259, "pref_name": "2-(N-4-NITROPHENYL)-1,3,2-OXAZAPHOSPHORINANE-2-OXIDE", "inchikey": "XWVTWARZEKXNOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N3O4P/c13-12(14)9-4-2-8(3-5-9)11-17(15)10-6-1-7-16-17/h2-5H,1,6-7H2,(H2,10,11,15)", "smiles": "[O-][N+](=O)c1ccc(NP2(=O)NCCCO2)cc1"}, {"compound_id": 3431052, "pref_name": "6-CHLORO,5-FLUORO-(3,5-DIMETHYLBENZYL)-1,3-DIHYDRO-2HBENZIMIDAZOL-2-ONE ", "inchikey": "IIIANDKHBBRFGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClFN2O/c1-9-3-10(2)5-11(4-9)8-20-15-6-12(17)13(18)7-14(15)19-16(20)21/h3-7H,8H2,1-2H3,(H,19,21)", "smiles": "Cc1cc(C)cc(CN2C(=O)Nc3cc(F)c(Cl)cc23)c1"}, {"compound_id": 3199077, "pref_name": "METHYL 4-((DIMETHYLAMINO)THIOXOMETHOXY)-O-ACETYLSALICYLATE", "inchikey": "GEHCHPPPQGTLNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO5S/c1-8(15)18-11-7-9(19-13(20)14(2)3)5-6-10(11)12(16)17-4/h5-7H,1-4H3", "smiles": "COC(=O)C1=C(OC(C)=O)C=C(OC(=S)N(C)C)C=C1"}, {"compound_id": 3446380, "pref_name": "(E)-3-(4-METHOXYPHENYL)-1-(4-[1,2,4]TRIAZOLE-1-YL-PHENYL)-PROP-2-EN-1-ONE", "inchikey": "RYUBFDSKRAPHBI-NYYWCZLTSA-N", "inchi": "InChI=1S/C18H15N3O2/c1-23-17-9-2-14(3-10-17)4-11-18(22)15-5-7-16(8-6-15)21-13-19-12-20-21/h2-13H,1H3/b11-4+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(cc2)n3cncn3)cc1"}, {"compound_id": 3446383, "pref_name": "(Z)-METHYL 4-((5-((3-(2-(5-BROMOTHIOPHEN-3-YL)ETHYL)-1-BUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-2-BUTYL-1H-IMIDAZOL-1-YL)METHYL)BENZOATE", "inchikey": "IBJXWYRYKWAECD-UQQQWYQISA-N", "inchi": "InChI=1S/C30H35BrN4O4S/c1-4-6-8-27-32-18-24(35(27)19-21-9-11-23(12-10-21)29(37)39-3)17-25-28(36)34(14-7-5-2)30(38)33(25)15-13-22-16-26(31)40-20-22/h9-12,16-18,20H,4-8,13-15,19H2,1-3H3/b25-17-", "smiles": "CCCCN1C(=O)N(CCc2csc(Br)c2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3222566, "pref_name": "PHENYL \u00df-D-GALACTOPYRANOSIDE", "inchikey": "NEZJDVYDSZTRFS-YBXAARCKSA-N", "inchi": "InChI=1/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2", "smiles": "OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 2126532, "pref_name": "ECABET", "inchikey": "IWCWQNVIUXZOMJ-MISYRCLQSA-N", "inchi": "InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1", "smiles": "CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2"}, {"compound_id": 3449844, "pref_name": "(+)-(R)-1-(3-FLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "NAQXJPTUVKWNHW-LLVKDONJSA-N", "inchi": "InChI=1S/C15H15FN2O/c1-11(12-6-3-2-4-7-12)17-15(19)18-14-9-5-8-13(16)10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cccc(F)c1)c2ccccc2"}, {"compound_id": 3434722, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(1-(3-CHLOROPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "YOGDSTUIEANCBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl2N4O2S/c1-12(2)25-21(29)20(15-6-5-7-16(23)10-15)28(17-9-8-13(3)18(24)11-17)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3cccc(Cl)c3"}, {"compound_id": 3234369, "pref_name": "DIENESTROL DIACETATE", "inchikey": "YWLLGDVBTLPARJ-OXAZHYLESA-N", "inchi": "InChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3/b21-5-,22-6-", "smiles": "C/C=C(C(=C/C)c1ccc(OC(=O)C)cc1)/c1ccc(OC(=O)C)cc1"}, {"compound_id": 3455078, "pref_name": "REL-(1R,2S)-2-AMINO-1-HYDROXY-3-PHENYLPROPYLPHOSPHONIC ACID", "inchikey": "IPVUODADXZPVCG-DTWKUNHWSA-N", "inchi": "InChI=1S/C9H14NO4P/c10-8(9(11)15(12,13)14)6-7-4-2-1-3-5-7/h1-5,8-9,11H,6,10H2,(H2,12,13,14)/t8-,9+/m0/s1", "smiles": "N[C@@H](Cc1ccccc1)[C@H](O)P(=O)(O)O"}, {"compound_id": 3217643, "pref_name": "A-P-TOLYLBENZYL ALCOHOL", "inchikey": "IHASOVONMUHDND-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10,14-15H,1H3", "smiles": "OC(C=1C=CC=CC1)C2=CC=C(C=C2)C"}, {"compound_id": 3254682, "pref_name": "4-BUTYLMORPHOLINE", "inchikey": "LMRKVKPRHROQRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c1-2-3-4-9-5-7-10-8-6-9/h2-8H2,1H3", "smiles": "CCCCN1CCOCC1"}, {"compound_id": 3221068, "pref_name": "(METHYLENEBIS(THIO))BISBENZENE", "inchikey": "ZHUPZVIALZHGGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12S2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-10H,11H2", "smiles": "C(Sc1ccccc1)Sc1ccccc1"}, {"compound_id": 3443855, "pref_name": "5-(4-NITROPHENYL)-3-[(2-PYRIDYLAMINO)METHYL]-2,3-DIHYDRO-1,3,4-OXADIAZOLE-2-THIONE", "inchikey": "BYEFTLYJWRVGMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N5O3S/c20-19(21)11-6-4-10(5-7-11)13-17-18(14(23)22-13)9-16-12-3-1-2-8-15-12/h1-8H,9H2,(H,15,16)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NN(CNc3ccccn3)C(=S)O2"}, {"compound_id": 3228763, "pref_name": "1-(BUTYLPHENYL)ETHAN-1-ONE", "inchikey": "PLPLNIPMXUXDTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-3-4-7-11-8-5-6-9-12(11)10(2)13/h5-6,8-9H,3-4,7H2,1-2H3", "smiles": "CCCCc1c(cccc1)C(=O)C"}, {"compound_id": 3193394, "pref_name": "1-PROPYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "MZRJHJCATGZKTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O2/c1-2-3-8-4-5(9)7-6(8)10/h2-4H2,1H3,(H,7,9,10)", "smiles": "CCCN1CC(=O)NC1=O"}, {"compound_id": 3236025, "pref_name": "1-[4-[2-[(1-METHYL-2-PHENYLETHYL)AMINO]ETHOXY]PHENYL]PROPAN-1-ONE HYDROCHLORIDE", "inchikey": "JBRMDQPNYSODSK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H25NO2.ClH/c1-3-20(22)18-9-11-19(12-10-18)23-14-13-21-16(2)15-17-7-5-4-6-8-17;/h4-12,16,21H,3,13-15H2,1-2H3;1H", "smiles": "Cl.O=C(C1=CC=C(OCCNC(C)CC=2C=CC=CC2)C=C1)CC"}, {"compound_id": 3209304, "pref_name": "SODIUM PYRENE-1-SULPHONATE", "inchikey": "HCOPYCNNZOWMTD-UHFFFAOYSA-M", "inchi": "InChI=1/C16H10O3S.Na/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;/h1-9H,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34"}, {"compound_id": 3194662, "pref_name": "(E)-4,4-DIMETHYLPENT-2-ENE", "inchikey": "BIDIHFPLDRSAMB-AATRIKPKSA-N", "inchi": "InChI=1/C7H14/c1-5-6-7(2,3)4/h5-6H,1-4H3", "smiles": "CC=CC(C)(C)C"}, {"compound_id": 3442085, "pref_name": "N'-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYL-N-(M-TOLYLOXYTHIO)BENZOHYDRAZIDE", "inchikey": "LYCCDUZMYKBHRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34N2O3S/c1-8-23-12-14-24(15-13-23)27(32)30(29(5,6)7)31(35-34-26-11-9-10-20(2)19-26)28(33)25-17-21(3)16-22(4)18-25/h9-19H,8H2,1-7H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2cccc(C)c2)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3255807, "pref_name": "3,4-XYLYL ACETATE", "inchikey": "ZFIOOTIKKICLOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-7-4-5-10(6-8(7)2)12-9(3)11/h4-6H,1-3H3", "smiles": "CC(=O)Oc1ccc(C)c(C)c1"}, {"compound_id": 3238588, "pref_name": "2-ISOPROPYL-4-METHYLTHIAZOLE", "inchikey": "OFLXNHNYPQPQKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3", "smiles": "CC(C)c1nc(C)cs1"}, {"compound_id": 2321728, "pref_name": "URETHANE", "inchikey": "JOYRKODLDBILNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)", "smiles": "CCOC(N)=O"}, {"compound_id": 3433138, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(1-(3-CHLOROPHENYL)-2-(CYCLOHEXYLAMINO)-2-OXOETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "ACTHFDRKAFCGRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26Cl2N4O2S/c1-15-11-12-20(14-21(15)27)31(25(33)23-16(2)29-30-34-23)22(17-7-6-8-18(26)13-17)24(32)28-19-9-4-3-5-10-19/h6-8,11-14,19,22H,3-5,9-10H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3cccc(Cl)c3)C(=O)c4snnc4C"}, {"compound_id": 3198190, "pref_name": "1-(2,4-XYLYL)PIPERAZINE", "inchikey": "RUIMBVCRNZHCRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2/c1-10-3-4-12(11(2)9-10)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3", "smiles": "Cc1cc(C)c(cc1)N1CC[NH2+]CC1"}, {"compound_id": 3214849, "pref_name": "4-(HYDROXYIMINO)VALERIC ACID", "inchikey": "AESJFNDOKWHJAH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9NO3/c1-4(6-9)2-3-5(7)8/h9H,2-3H2,1H3,(H,7,8)", "smiles": "O=C(O)CCC(=NO)C"}, {"compound_id": 3257141, "pref_name": "PHENOL, 4,4'-[1,4-PHENYLENEBIS(AZO)]BIS-", "inchikey": "AOCDFLRLNPGEIC-UHFFFAOYSA-N", "inchi": "InChI=1/C18H14N4O2/c23-17-9-5-15(6-10-17)21-19-13-1-2-14(4-3-13)20-22-16-7-11-18(24)12-8-16/h1-12,23-24H", "smiles": "OC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(O)C=C3)C=C2)C=C1"}, {"compound_id": 3196494, "pref_name": "CYCLOHEXYLPHENYLKETONE", "inchikey": "BMFYCFSWWDXEPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2", "smiles": "O=C(C1CCCCC1)c1ccccc1"}, {"compound_id": 2324090, "pref_name": "DINOPROST", "inchikey": "PXGPLTODNUVGFL-YNNPMVKQSA-N", "inchi": "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\\CCCC(=O)O)[C@@H](O)C[C@H]1O"}, {"compound_id": 3441003, "pref_name": "(5Z)-3(4-BROMOBENZYL)-5-(4-TRIFLUOROMETHYLBENZYLIDENE)-5H-FURAN-2-ONE", "inchikey": "DTFBPDAYPGXYTR-LICLKQGHSA-N", "inchi": "InChI=1S/C19H12BrF3O2/c20-16-7-3-12(4-8-16)9-14-11-17(25-18(14)24)10-13-1-5-15(6-2-13)19(21,22)23/h1-8,10-11H,9H2/b17-10+", "smiles": "FC(F)(F)c1ccc(\\C=C/2\\OC(=O)C(=C2)Cc3ccc(Br)cc3)cc1"}, {"compound_id": 3213732, "pref_name": "TRANS-3,4-DIMETHYLCYCLOPENTENE", "inchikey": "JOVGLRSLWFSVNB-BQBZGAKWSA-N", "inchi": "InChI=1/C7H12/c1-6-4-3-5-7(6)2/h3-4,6-7H,5H2,1-2H3", "smiles": "C[C@H]1CC=C[C@@H]1C"}, {"compound_id": 3213799, "pref_name": "3,4,5-TRIMETHOXYPHENOL", "inchikey": "VTCDZPUMZAZMSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3", "smiles": "COc1cc(O)cc(OC)c1OC"}, {"compound_id": 3260547, "pref_name": "2-CYCLOPROPYLANILINE", "inchikey": "JSKOLQWFMXYJAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c10-9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6,10H2", "smiles": "Nc1ccccc1C1CC1"}, {"compound_id": 3201265, "pref_name": "2-BROMOBENZYL BROMIDE", "inchikey": "LZSYGJNFCREHMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Br2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2", "smiles": "BrCc1c(Br)cccc1"}, {"compound_id": 3201647, "pref_name": "N-[5-[[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-1-OXOBUTYL]AMINO]-2-CHLOROPHENYL]-2-CHLORO-4,4-DIMETHYL-3-OXOVALERAMIDE", "inchikey": "PGTKBBBKIKZMMD-UHFFFAOYSA-N", "inchi": "InChI=1/C33H46Cl2N2O4/c1-10-32(6,7)21-14-17-26(23(19-21)33(8,9)11-2)41-18-12-13-27(38)36-22-15-16-24(34)25(20-22)37-30(40)28(35)29(39)31(3,4)5/h14-17,19-20,28H,10-13,18H2,1-9H3,(H,36,38)(H,37,40)", "smiles": "O=C(NC1=CC=C(Cl)C(=C1)NC(=O)C(Cl)C(=O)C(C)(C)C)CCCOC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC"}, {"compound_id": 3251575, "pref_name": "[1S-(1A,3\u00df,4\u00df,5A)]-3-[[3-(3,4-DIHYDROXYPHENYL)-1-OXOALLYL]OXY]-1,4,5-TRIHYDROXYCYCLOHEXANECARBOXYLIC ACID", "inchikey": "CWVRJTMFETXNAD-BMNNCGMMSA-N", "inchi": "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16+/m1/s1", "smiles": "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O)C(O)=O"}, {"compound_id": 3227113, "pref_name": "1-METHYLETHANE-1,2-DIYL DIPALMITATE", "inchikey": "UWTZRBLIYNMYTC-UHFFFAOYSA-N", "inchi": "InChI=1/C35H68O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34(36)38-32-33(3)39-35(37)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h33H,4-32H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)C)CCCCCCCCCCCCCCC"}, {"compound_id": 3449807, "pref_name": "(-)-(S)-1-(2,5-DI-TERT-BUTYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "NIGLUZQDBWZGOF-INIZCTEOSA-N", "inchi": "InChI=1S/C23H32N2O/c1-16(17-11-9-8-10-12-17)24-21(26)25-20-15-18(22(2,3)4)13-14-19(20)23(5,6)7/h8-16H,1-7H3,(H2,24,25,26)/t16-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cc(ccc1C(C)(C)C)C(C)(C)C)c2ccccc2"}, {"compound_id": 3201080, "pref_name": "1-PHENYL-1H-PYRROLE-2,5-DIONE", "inchikey": "HIDBROSJWZYGSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-7H", "smiles": "O=C1C=CC(=O)N1c1ccccc1"}, {"compound_id": 3212103, "pref_name": "6-[2-AMINO-5-[(1-ETHYLPYRROLIDIN-2-YL)METHYLCARBAMOYL]-3-ETHYLSULFONYL-6-METHOXYPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID  (AMISULPRIDE-MET 34 -561)", "inchikey": "XZPNELICJNSYDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H35N3O11S/c1-4-26-8-6-7-11(26)10-25-21(30)12-9-13(38(33,34)5-2)14(24)19(18(12)35-3)36-23-17(29)15(27)16(28)20(37-23)22(31)32/h9,11,15-17,20,23,27-29H,4-8,10,24H2,1-3H3,(H,25,30)(H,31,32)", "smiles": "S(=O)(c1c(N)c(OC3OC(C(O)=O)C(O)C(O)C3O)c(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3202412, "pref_name": "(2-METHOXYPHENYL)HYDRAZINE MONOHYDROCHLORIDE", "inchikey": "HECSHXUNOVTAIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10N2O.ClH/c1-10-7-5-3-2-4-6(7)9-8;/h2-5,9H,8H2,1H3;1H", "smiles": "Cl.O(C=1C=CC=CC1NN)C"}, {"compound_id": 3257544, "pref_name": "(5A)-4,5-EPOXY-3,14-DIHYDROXY-17-(2-PROPYNYL)MORPHINAN-6-ONE", "inchikey": "MFALFAQOKNGPMZ-GRGSLBFTSA-N", "inchi": "InChI=1/C19H19NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h1,3-4,14,17,21,23H,5-10H2", "smiles": "O=C1CCC2(O)C3N(CC#C)CCC42C5=C(OC14)C(O)=CC=C5C3"}, {"compound_id": 3427692, "pref_name": "METHYL 4-((4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "CTCYKZLAPSMDCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29N7O3/c1-3-4-9-26-32-36(19-21-12-16-23(17-13-21)28(37)39-2)29(38)35(26)18-20-10-14-22(15-11-20)24-7-5-6-8-25(24)27-30-33-34-31-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,31,33,34)", "smiles": "CCCCC1=NN(Cc2ccc(cc2)C(=O)OC)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3225150, "pref_name": "TETRACHLORO-2-CYCLOBUTENE-1-ONE", "inchikey": "NWDONRNKYCKRNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4Cl4O/c5-1-2(6)4(7,8)3(1)9", "smiles": "ClC1=C(Cl)C(Cl)(Cl)C1=O"}, {"compound_id": 3198921, "pref_name": "1,1,3,3-TETRAMETHYLBUTYL ISOTHIOCYANATE", "inchikey": "KUGHMFIBHMZICO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NS/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)N=C=S"}, {"compound_id": 3202578, "pref_name": "2-ISOPROPYL-5-METHYLCYCLOHEXYL STEARATE", "inchikey": "UFFYOHVNDSTCTL-UHFFFAOYSA-N", "inchi": "InChI=1/C28H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(29)30-27-23-25(4)21-22-26(27)24(2)3/h24-27H,5-23H2,1-4H3", "smiles": "O=C(OC1CC(C)CCC1C(C)C)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3249565, "pref_name": "2-PROPENE-1-THIOL", "inchikey": "ULIKDJVNUXNQHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2", "smiles": "SCC=C"}, {"compound_id": 3255149, "pref_name": "2-ETHYL-2-(((1-OXOHEPTYL)OXY)METHYL)PROPANE-1,3-DIYL DINONAN-1-OATE", "inchikey": "WISHAYXBCWYEPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H58O6/c1-5-9-12-15-17-20-23-29(33)36-26-31(8-4,25-35-28(32)22-19-14-11-7-3)27-37-30(34)24-21-18-16-13-10-6-2/h5-27H2,1-4H3", "smiles": "CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCCCC"}, {"compound_id": 3429686, "pref_name": "2-HYDROXY-4'-METHOXYSTILBENE", "inchikey": "UKDLGNUAFAIABY-RMKNXTFCSA-N", "inchi": "InChI=1S/C15H14O2/c1-17-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)16/h2-11,16H,1H3/b9-6+", "smiles": "COc1ccc(\\C=C\\c2ccccc2O)cc1"}, {"compound_id": 3208378, "pref_name": "PYRAZOPHOS", "inchikey": "JOOMJVFZQRQWKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3", "smiles": "CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C"}, {"compound_id": 3233053, "pref_name": "TELEKIN", "inchikey": "LIDPBIULZNRIJE-QHSBEEBCSA-N", "smiles": "C[C@]12CCCC(=C)[C@@]1(C[C@H]3[C@@H](C2)OC(=O)C3=C)O"}, {"compound_id": 3217919, "pref_name": "2,6-DICYCLOPENTYL-5-ISOPROPYL-M-CRESOL", "inchikey": "QNMJHIXIZILZPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30O/c1-13(2)17-12-14(3)18(15-8-4-5-9-15)20(21)19(17)16-10-6-7-11-16/h12-13,15-16,21H,4-11H2,1-3H3", "smiles": "CC(C)c1c(C2CCCC2)c(O)c(C2CCCC2)c(C)c1"}, {"compound_id": 3207381, "pref_name": "2,6-DIMETHYLOCT-7-YNE-2,6-DIOL", "inchikey": "JJRIKWAHJMMDSF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h1,11-12H,6-8H2,2-4H3", "smiles": "C#CC(O)(C)CCCC(O)(C)C"}, {"compound_id": 2324420, "pref_name": "SOTALOL HYDROCHLORIDE", "inchikey": "VIDRYROWYFWGSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O3S.ClH/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17;/h4-7,9,12-15H,8H2,1-3H3;1H", "smiles": "CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl"}, {"compound_id": 2324001, "pref_name": "PARPI", "inchikey": "LTZZZXXIKHHTMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22F2N4O3/c28-19-8-6-18(7-9-19)26(35)32-11-13-33(14-12-32)27(36)22-15-17(5-10-23(22)29)16-24-20-3-1-2-4-21(20)25(34)31-30-24/h1-10,15H,11-14,16H2,(H,31,34)", "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1"}, {"compound_id": 3459433, "pref_name": "4-[5-(2-NITRO-BENZYLSULFANYL)-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE", "inchikey": "QYXSMJLATGRETG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N5O2S/c26-25(27)18-9-5-4-6-16(18)14-28-20-23-22-19(15-10-12-21-13-11-15)24(20)17-7-2-1-3-8-17/h1-13H,14H2", "smiles": "[O-][N+](=O)c1ccccc1CSc2nnc(c3ccncc3)n2c4ccccc4"}, {"compound_id": 3204112, "pref_name": "MOXADOLEN", "inchikey": "MXOODDWXGVXURP-HRYDXZTJSA-N", "inchi": "InChI=1S/C12H15NO4/c1-12-7-4-3-6(5-7)8(12)9(16-10(12)14)17-11(15)13-2/h3-4,6-9H,5H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,12+/m0/s1", "smiles": "CNC(=O)O[C@H]1OC(=O)[C@]2(C)[C@H]3C[C@H](C=C3)[C@H]12"}, {"compound_id": 3449801, "pref_name": "1-(2-ETHYLBUTYL)-4-(3-ISOBUTOXYPROPOXY)BENZENE", "inchikey": "QKKGIWCQYWBTKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32O2/c1-5-17(6-2)14-18-8-10-19(11-9-18)21-13-7-12-20-15-16(3)4/h8-11,16-17H,5-7,12-15H2,1-4H3", "smiles": "CCC(CC)Cc1ccc(OCCCOCC(C)C)cc1"}, {"compound_id": 2124273, "pref_name": "INDOMETHACIN SODIUM", "inchikey": "UHYAQBLOGVNWNT-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H16ClNO4.Na.3H2O/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;;;;/h3-9H,10H2,1-2H3,(H,22,23);;3*1H2/q;+1;;;/p-1", "smiles": "COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.[Na+]"}, {"compound_id": 3256126, "pref_name": "CYCLOHEXANONE", "inchikey": "JHIVVAPYMSGYDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2", "smiles": "O=C1CCCCC1"}, {"compound_id": 2128336, "pref_name": "TAK-960", "inchikey": "GWRSATNRNFYMDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34)", "smiles": "COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C"}, {"compound_id": 3241879, "pref_name": "3-CHLOROBENZENE-1,2-DICARBONITRILE", "inchikey": "LZQGFZMYLYXXHI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H3ClN2/c9-8-3-1-2-6(4-10)7(8)5-11/h1-3H", "smiles": "N#CC=1C=CC=C(Cl)C1C#N"}, {"compound_id": 3261117, "pref_name": "TETRAETHYLENE GLYCOL DIHEPTANOATE", "inchikey": "SSKNCQWPZQCABD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O7/c1-3-5-7-9-11-21(23)28-19-17-26-15-13-25-14-16-27-18-20-29-22(24)12-10-8-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCC(=O)OCCOCCOCCOCCOC(=O)CCCCCC"}, {"compound_id": 3438707, "pref_name": "3-TERT-BUTYL 5-ETHYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "JHQILUCAHUSRRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O4/c1-7-25-16(23)11-9(2)22-10(3)12(17(24)26-18(4,5)6)13(11)14-15(19)21-8-20-14/h8,13,22H,7H2,1-6H3,(H,20,21)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OC(C)(C)C)C"}, {"compound_id": 3218435, "pref_name": "AMINES, TALLOW, 4+4 EO (R=CH3)", "inchikey": "OFUZCSHYMKKGIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37NO8/c1-18(2-6-21-10-14-25-16-12-23-8-4-19)3-7-22-11-15-26-17-13-24-9-5-20/h19-20H,2-17H2,1H3", "smiles": "OCCOCCOCCOCCN(C)CCOCCOCCOCCO"}, {"compound_id": 3211957, "pref_name": "CHEBI:79724", "inchikey": "MLDIQALUMKMHCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O2/c1-3-13-19(14-4-2,15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16/h5-12,20-21H,3-4,13-14H2,1-2H3", "smiles": "CCCC(CCC)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3259853, "pref_name": "METHYL 5-AMINO-1H-1,2,4-TRIAZOLE-3-CARBOXYLATE", "inchikey": "OSZNPKRMPBUQLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8)", "smiles": "COC(=O)c1nc(N)n[nH]1"}, {"compound_id": 3216403, "pref_name": "2-(PERFLUORO-3-METHYLBUTYL)ETHYL\u00c2\u00a0METHACRYLATE", "inchikey": "JTEKNLSWXJADLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9F11O2/c1-5(2)6(23)24-4-3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22/h1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3435420, "pref_name": "3-(NAPHTHALEN-2-YLDISULFANYL)-1H-1,2,4-TRIAZOLE", "inchikey": "OFAZDHXMPCJGCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3S2/c1-2-4-10-7-11(6-5-9(10)3-1)16-17-12-13-8-14-15-12/h1-8H,(H,13,14,15)", "smiles": "S(Sc1nc[nH]n1)c2ccc3ccccc3c2"}, {"compound_id": 3194039, "pref_name": "O-HYDROXYPHENYL CARBAMATE", "inchikey": "BIHORWRPXKVBIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c8-7(10)11-6-4-2-1-3-5(6)9/h1-4,9H,(H2,8,10)", "smiles": "NC(=O)Oc1c(O)cccc1"}, {"compound_id": 3221930, "pref_name": "DISODIUM P-[4,5-DIHYDRO-4-[[2-METHOXY-5-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "UNHUHGRYERTMRH-UHFFFAOYSA-L", "inchi": "InChI=1/C19H20N4O11S3.2Na/c1-12-18(19(24)23(22-12)13-3-5-14(6-4-13)36(27,28)29)21-20-16-11-15(7-8-17(16)33-2)35(25,26)10-9-34-37(30,31)32;;/h3-8,11,18H,9-10H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2OC)S(=O)(=O)CCOS(=O)(=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-]"}, {"compound_id": 3259672, "pref_name": "1-NITRONAPHTHALENE", "inchikey": "RJKGJBPXVHTNJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H", "smiles": "[O-][N+](=O)c1c2ccccc2ccc1"}, {"compound_id": 3219272, "pref_name": "DISODIUM 4-[[2,4-DIHYDROXY-3-[(2-HYDROXY-4-NITROPHENYL)AZO]-5-[(4-NITROPHENYL)AZO]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "OELVARRDNPTXHJ-UHFFFAOYSA-L", "inchi": "InChI=1/C28H18N8O14S2.2Na/c37-23-9-16(36(43)44)5-6-19(23)30-34-26-27(39)21(32-29-14-1-3-15(4-2-14)35(41)42)12-22(28(26)40)33-31-20-10-17(51(45,46)47)7-13-8-18(52(48,49)50)11-24(38)25(13)20;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=C(N=NC=3C=C(C=C4C=C(C=C(O)C34)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=C(N=NC5=CC=C(C=C5O)[N+](=O)[O-])C2O)C=C1"}, {"compound_id": 3239552, "pref_name": "OCTADECANOIC ACID, MONOESTER WITH BUTANEDIOL", "inchikey": "IKDHIMYPOLRLJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h23H,2-21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCO"}, {"compound_id": 3251176, "pref_name": "DIMETHYL [3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]({[2-(TRIFLUOROMETHYL)BENZOYL]AMINO}METHYL)MALONATE", "inchikey": "OJDVSCNYYIJNDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClF6N2O5/c1-33-16(31)18(17(32)34-2,14-13(21)7-10(8-28-14)19(22,23)24)9-29-15(30)11-5-3-4-6-12(11)20(25,26)27/h3-8H,9H2,1-2H3,(H,29,30)", "smiles": "COC(=O)C(CNC(=O)c1ccccc1C(F)(F)F)(C(=O)OC)c1ncc(cc1Cl)C(F)(F)F"}, {"compound_id": 3201258, "pref_name": "(PERFLUOROHEXADECYL)ETHYL 2-METHYL-2-PROPENOATE", "inchikey": "XLGBPNZHUPJRPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H9F33O2/c1-5(2)6(56)57-4-3-7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)15(39,40)16(41,42)17(43,44)18(45,46)19(47,48)20(49,50)21(51,52)22(53,54)55/h1,3-4H2,2H3", "smiles": "C(OC(C(=C)C)=O)CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3197105, "pref_name": "2,5-DICHLOROANILINE", "inchikey": "AVYGCQXNNJPXSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2", "smiles": "Nc1cc(Cl)ccc1Cl"}, {"compound_id": 3216287, "pref_name": "PERFLUOROMETHYLOXIRANE", "inchikey": "PGFXOWRDDHCDTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3F6O/c4-1(2(5,6)7)3(8,9)10-1", "smiles": "FC(F)(F)C1(F)OC1(F)F"}, {"compound_id": 3194429, "pref_name": "2-OXO-CYCLOPENTANEPROPIONIC ACID", "inchikey": "QKUUVUYXBIXFFX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O3/c9-7-3-1-2-6(7)4-5-8(10)11/h6H,1-5H2,(H,10,11)", "smiles": "O=C(O)CCC1C(=O)CCC1"}, {"compound_id": 3229762, "pref_name": "9-FLUORO-11\u00df,17-DIHYDROXY-16A-METHYL-3,20-DIOXOPREGNA-1,4-DIEN-21-YL 2-[2-(2-ETHOXYETHOXY)ETHOXY]ACETATE", "inchikey": "AXUFUYKLWKUANP-QMZFSIOOSA-N", "inchi": "InChI=1/C30H43FO9/c1-5-37-10-11-38-12-13-39-18-26(35)40-17-25(34)30(36)19(2)14-23-22-7-6-20-15-21(32)8-9-27(20,3)29(22,31)24(33)16-28(23,30)4/h8-9,15,19,22-24,33,36H,5-7,10-14,16-18H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)COCCOCCOCC)C4(C)CC(O)C32F)C"}, {"compound_id": 3231607, "pref_name": "AMINES, TALLOW, 4+2 EO (R=H)", "inchikey": "BRWADZABURJVPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27NO6/c14-3-7-16-5-1-13-2-6-17-9-11-19-12-10-18-8-4-15/h13-15H,1-12H2", "smiles": "OCCOCCNCCOCCOCCOCCO"}, {"compound_id": 3200884, "pref_name": "SULFUR MUSTARD (HT)", "inchikey": "VNUUTHXXFLHNEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3OS/c1-3-15-10(12-2)14-11(16)13-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H2,12,13,14,16)", "smiles": "CCOC(NC(=S)Nc1ccccc1)=NC"}, {"compound_id": 3260108, "pref_name": "2,3-DIHYDRO-2-THIOXOQUINAZOLIN-4(1H)-ONE", "inchikey": "PUPFOFVEHDNUJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)", "smiles": "O=c1[nH]c(=S)[nH]c2c1cccc2"}, {"compound_id": 3434909, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "HYNKHRNVMWZEDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20F3IN2O4S/c1-19(2,11-31(3,29)30)26-18(28)16-14(8-5-9-15(16)24)17(27)25-13-7-4-6-12(10-13)20(21,22)23/h4-10H,11H2,1-3H3,(H,25,27)(H,26,28)", "smiles": "CC(C)(CS(=O)(=O)C)NC(=O)c1c(I)cccc1C(=O)Nc2cccc(c2)C(F)(F)F"}, {"compound_id": 3257614, "pref_name": "9-OCTADECEN-1-AMINE, (9Z)-", "inchikey": "QGLWBTPVKHMVHM-KTKRTIGZSA-N", "inchi": "InChI=1S/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCCN"}, {"compound_id": 3446357, "pref_name": "3-OXODECANAL", "inchikey": "FPWYXHKGPQQAAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-10(12)8-9-11/h9H,2-8H2,1H3", "smiles": "CCCCCCCC(=O)CC=O"}, {"compound_id": 3452430, "pref_name": "4-(3-(BENZO[D]THIAZOL-2-YL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL-4-METHYLBENZENSULFONATE", "inchikey": "UAIVDNMXGHFJMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H19N3O4S2/c1-18-10-16-21(17-11-18)37(33,34)35-20-14-12-19(13-15-20)26-29-23-7-3-2-6-22(23)27(32)31(26)28-30-24-8-4-5-9-25(24)36-28/h2-17H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)C3=Nc4ccccc4C(=O)N3c5nc6ccccc6s5"}, {"compound_id": 3123008, "pref_name": "PESAMPATOR", "inchikey": "TTYKUKSFWHEBLI-DLBZAZTESA-N", "inchi": "InChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-16-10-23-11-17(16)24-14-5-3-13(4-6-14)18-8-7-15(9-19)25-18/h3-8,12,16-17,20H,10-11H2,1-2H3/t16-,17+/m0/s1", "smiles": "CC(C)S(=O)(=O)N[C@H]1COC[C@H]1Oc1ccc(-c2ccc(C#N)s2)cc1"}, {"compound_id": 3225242, "pref_name": "DIMETHYL 2,2,4-TRIMETHYLADIPATE", "inchikey": "UJDNTFQWEQKSCL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O4/c1-8(6-9(12)14-4)7-11(2,3)10(13)15-5/h8H,6-7H2,1-5H3", "smiles": "O=C(OC)CC(C)CC(C(=O)OC)(C)C"}, {"compound_id": 3240492, "pref_name": "GITOFORMATE", "inchikey": "ATFNYUIQOXEFIY-ZDEJTYRXSA-N", "inchi": "InChI=1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3/t24-,25+,26-,28+,29+,30-,31+,32+,33+,34-,35+,37-,38-,39+,40+,41-,42+,43+,44+,45+,46-/m1/s1", "smiles": "CC1OC(CC(OC=O)C1OC=O)OC1C(C)OC(CC1OC=O)OC1C(C)OC(CC1OC=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(CC32O)OC=O)C2=CC(=O)OC2)C1"}, {"compound_id": 3444095, "pref_name": "N-(3,4-DICHLOROPHENYL)-6-METHYL-4-(3-PHENOXYPHENYL)-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "ORQHQFLFZFJGKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19Cl2N3O2S/c1-14-21(23(30)28-16-10-11-19(25)20(26)13-16)22(29-24(32)27-14)15-6-5-9-18(12-15)31-17-7-3-2-4-8-17/h2-13,22H,1H3,(H,28,30)(H2,27,29,32)", "smiles": "CC1=C(C(NC(=S)N1)c2cccc(Oc3ccccc3)c2)C(=O)Nc4ccc(Cl)c(Cl)c4"}, {"compound_id": 3247393, "pref_name": "1,5,2,4-DIOXADITHIANE 2,2,4,4-TETRAOXIDE", "inchikey": "GWAOOGWHPITOEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4O6S2/c3-9(4)2-10(5,6)8-1-7-9/h1-2H2", "smiles": "O=S1(=O)CS(=O)(=O)OCO1"}, {"compound_id": 3204705, "pref_name": "SODIUM 5-[BIS[4-(DIMETHYLAMINO)PHENYL]METHYL]-2-METHOXYBENZENESULPHONATE", "inchikey": "WZZYVJUQOGXVNI-UHFFFAOYSA-M", "inchi": "InChI=1/C24H28N2O4S.Na/c1-25(2)20-11-6-17(7-12-20)24(18-8-13-21(14-9-18)26(3)4)19-10-15-22(30-5)23(16-19)31(27,28)29;/h6-16,24H,1-5H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(=CC=C1OC)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C"}, {"compound_id": 3227865, "pref_name": "4-[(4-HYDROXY-6-OXO-1,6-DIHYDROPYRIMIDIN-2-YL)AMINO]BENZONITRILE", "inchikey": "HJFLUKUOXWTIBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N4O2/c12-6-7-1-3-8(4-2-7)13-11-14-9(16)5-10(17)15-11/h1-5H,(H3,13,14,15,16,17)", "smiles": "Oc1cc(=O)[nH]c(Nc2ccc(cc2)C#N)n1"}, {"compound_id": 3447227, "pref_name": "(+/-)-1-METHYLAMINO-2-NITRO-1-{N-METHYL-((TETRAHYDRO-3-FURYL)METHYL)AMINO}ETHYLENE", "inchikey": "XBRNFNVRCMUTNC-RMKNXTFCSA-N", "inchi": "InChI=1S/C9H17N3O3/c1-10-9(6-12(13)14)11(2)5-8-3-4-15-7-8/h6,8,10H,3-5,7H2,1-2H3/b9-6+", "smiles": "CN\\C(=C/[N+](=O)[O-])\\N(C)CC1CCOC1"}, {"compound_id": 3456417, "pref_name": "SN-GLYCEROL-1-EICOSA-9,12-DIENOATE-2-PALMITOLEATE-3-LINOLEATE", "inchikey": "WCHVHIDODQSZQQ-VEWCSRGFSA-N", "inchi": "InChI=1S/C56H102O9/c57-54(58)45-39-33-27-21-15-9-4-1-2-6-12-18-24-30-36-42-48-63-51-53(65-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-56(61)62)52-64-49-43-37-31-25-19-13-7-3-5-10-16-22-28-34-40-46-55(59)60/h3,5,8,13-14,19,53H,1-2,4,6-7,9-12,15-18,20-52H2,(H,57,58)(H,59,60)(H,61,62)/b5-3-,14-8-,19-13-", "smiles": "OC(=O)CCCCCCCCCCCCCCCCCCOCC(COCCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O)OCCCCCC\\C=C/CCCCCCCC(=O)O"}, {"compound_id": 3460187, "pref_name": "2-(4-(2-(4-FLUOROPHENYL)-4-PHENYL-1H-IMIDAZOL-5-YL)PHENOXY)-N,N-DIMETHYLETHANAMINE", "inchikey": "YBZNIOIWVGFBBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24FN3O/c1-29(2)16-17-30-22-14-10-19(11-15-22)24-23(18-6-4-3-5-7-18)27-25(28-24)20-8-12-21(26)13-9-20/h3-15H,16-17H2,1-2H3,(H,27,28)", "smiles": "CN(C)CCOc1ccc(cc1)c2nc([nH]c2c3ccccc3)c4ccc(F)cc4"}, {"compound_id": 3245334, "pref_name": "9-OCTADECEN-1-AMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-, INNER SALT, (9Z)-", "inchikey": "AMRBZKOCOOPYNY-QXMHVHEDSA-O", "inchi": "InChI=1S/C22H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22(24)25/h11-12H,4-10,13-21H2,1-3H3/b12-11-", "smiles": "CCCCCCCCC=C/CCCCCCCC[N+](C)(C)CC([O-])=O"}, {"compound_id": 3227310, "pref_name": "NYBOMYCIN", "inchikey": "HKMUGCUFXWTNSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O4/c1-8-3-13(21)18-7-22-16-14-11(5-10(8)15(16)18)9(6-19)4-12(20)17(14)2/h3-5,19H,6-7H2,1-2H3", "smiles": "Cc1cc(=O)n2COc3c2c1cc1c(CO)cc(=O)n(C)c31"}, {"compound_id": 3431667, "pref_name": "4-AMINO-3-(4-HYDROXYPHENYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "UIOJHWGJJIFRAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4OS/c9-12-7(10-11-8(12)14)5-1-3-6(13)4-2-5/h1-4,13H,9H2,(H,11,14)", "smiles": "NN1C(=S)NN=C1c2ccc(O)cc2"}, {"compound_id": 3257734, "pref_name": "PHENYLDEHYDROALANINE", "inchikey": "YWIQQKOKNPPGDO-VURMDHGXSA-N", "inchi": "InChI=1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/b8-6-", "smiles": "N/C(=Cc1ccccc1)C(=O)O"}, {"compound_id": 3200315, "pref_name": "COBALT(II) ACETATE", "inchikey": "QAHREYKOYSIQPH-UHFFFAOYSA-L", "inchi": "InChI=1/2C2H4O2.Co/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2", "smiles": "[Co+2].CC(=O)[O-].CC(=O)[O-]"}, {"compound_id": 3260119, "pref_name": "PYRIDINE, 2,3,5-TRICHLORO-", "inchikey": "CNLIIAKAAMFCJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2Cl3N/c6-3-1-4(7)5(8)9-2-3/h1-2H", "smiles": "Clc1cnc(Cl)c(Cl)c1"}, {"compound_id": 3212705, "pref_name": "1,1'-SULPHINYLBISDODECANE", "inchikey": "PZKDFFVFMXTDIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50OS/c1-3-5-7-9-11-13-15-17-19-21-23-26(25)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3", "smiles": "CCCCCCCCCCCCS(=O)CCCCCCCCCCCC"}, {"compound_id": 3452743, "pref_name": "3-(PYRIDIN-2-YLIMINO)-N-(5-STYRYL-1,3,4-THIADIAZOL-2-YL)BUTANAMIDE", "inchikey": "JAUDQAPHXNXUQF-QQQPHYRHSA-N", "inchi": "InChI=1S/C19H17N5OS/c1-14(21-16-9-5-6-12-20-16)13-17(25)22-19-24-23-18(26-19)11-10-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,22,24,25)/b11-10+,21-14+", "smiles": "C\\C(=N/c1ccccn1)\\CC(=O)Nc2nnc(\\C=C\\c3ccccc3)s2"}, {"compound_id": 3219535, "pref_name": "SODIUM S-PROPYL SULFUROTHIOATE", "inchikey": "CQJKFUGQTACAEV-UHFFFAOYSA-M", "inchi": "InChI=1S/C3H8O3S2.Na/c1-2-3-7-8(4,5)6;/h2-3H2,1H3,(H,4,5,6);/q;+1/p-1", "smiles": "CCCSS(=O)(=O)[O-].[Na+]"}, {"compound_id": 3222913, "pref_name": "BENZOIC ACID, 4-[[(ETHYLPHENYLAMINO)METHYLENE]AMINO]-, ETHYL ESTER", "inchikey": "LTGPEBRDBMFYBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O2/c1-3-20(17-8-6-5-7-9-17)14-19-16-12-10-15(11-13-16)18(21)22-4-2/h5-14H,3-4H2,1-2H3/b19-14+", "smiles": "CCOC(=O)c1ccc(cc1)N=CN(CC)c1ccccc1"}, {"compound_id": 3218418, "pref_name": ".BETA.-ALANINE, N-[5-(ACETYLAMINO)-4-[(2,4-DINITROPHENYL)AZO]-2-METHOXYPHENYL]-N-(3-METHOXY-3-OXOPROPYL)-, METHYL ESTER", "inchikey": "PRXVOZRQJNSLIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N6O10/c1-14(30)24-17-12-20(27(9-7-22(31)38-3)10-8-23(32)39-4)21(37-2)13-18(17)26-25-16-6-5-15(28(33)34)11-19(16)29(35)36/h5-6,11-13H,7-10H2,1-4H3,(H,24,30)", "smiles": "COC(=O)CCN(CCC(=O)OC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3238772, "pref_name": "NORETHINODREL", "inchikey": "ICTXHFFSOAJUMG-SLHNCBLASA-N", "inchi": "InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1", "smiles": "CC12CCC3C(CCC4=C3CCC(=O)C4)C1CCC2(O)C#C"}, {"compound_id": 3449529, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-(NONYLTHIO)PHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "QRCUSVPWCOLDTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29F2NOS/c1-2-3-4-5-6-7-8-16-29-19-14-12-18(13-15-19)22-17-28-24(27-22)23-20(25)10-9-11-21(23)26/h9-15,22H,2-8,16-17H2,1H3", "smiles": "CCCCCCCCCSc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3440011, "pref_name": "2-[4-(4-FLUOROBENZAMIDO)PHENYL]BENZOTHIAZOLE", "inchikey": "NUMUYHIYXWNCRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13FN2OS/c21-15-9-5-13(6-10-15)19(24)22-16-11-7-14(8-12-16)20-23-17-3-1-2-4-18(17)25-20/h1-12H,(H,22,24)", "smiles": "Fc1ccc(cc1)C(=O)Nc2ccc(cc2)c3nc4ccccc4s3"}, {"compound_id": 3456106, "pref_name": "(E)-2-(2-(BENZYLTHIO)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "XGJWSUKTRWTMDD-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H18N2O2S/c1-18-17(20)16(19-21-2)14-10-6-7-11-15(14)22-12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,18,20)/b19-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1SCc2ccccc2"}, {"compound_id": 3200009, "pref_name": "5-METHYLNICOTINIC ACID", "inchikey": "DJDHHXDFKSLEQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c1-5-2-6(7(9)10)4-8-3-5/h2-4H,1H3,(H,9,10)", "smiles": "Cc1cncc(c1)C(O)=O"}, {"compound_id": 3234793, "pref_name": "POLY(DIVINYLBENZENE-CO-METHYL METHACRYLATE)", "inchikey": "ZXHDFKAHCABVAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10.C5H8O2/c1-3-9-7-5-6-8-10(9)4-2;1-4(2)5(6)7-3/h3-8H,1-2H2;1H2,2-3H3", "smiles": "COC(=O)C(C)=C.C=CC1=CC=CC=C1C=C"}, {"compound_id": 3122872, "pref_name": "FENSPIRIDE", "inchikey": "FVNFBBAOMBJTST-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)", "smiles": "O=C1NCC2(CCN(CCc3ccccc3)CC2)O1"}, {"compound_id": 3442373, "pref_name": "O,O-DIMETHYL(4-CHLORO-2-METHYLPHENOXYACETOXY)(THIEN-2-YL)METHYLPHOSPHONATE ", "inchikey": "NXDXXUVIQDJJCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClO6PS/c1-11-9-12(17)6-7-13(11)22-10-15(18)23-16(14-5-4-8-25-14)24(19,20-2)21-3/h4-9,16H,10H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1C)c2cccs2"}, {"compound_id": 3255910, "pref_name": "BIS(2-BUTOXYETHYL) DODECANEDIOATE", "inchikey": "MASQEGKFFCANLK-UHFFFAOYSA-N", "inchi": "InChI=1/C24H46O6/c1-3-5-17-27-19-21-29-23(25)15-13-11-9-7-8-10-12-14-16-24(26)30-22-20-28-18-6-4-2/h3-22H2,1-2H3", "smiles": "O=C(OCCOCCCC)CCCCCCCCCCC(=O)OCCOCCCC"}, {"compound_id": 3245172, "pref_name": "3,4,4A,5,8,8A-HEXAHYDRO-3',6-DIMETHYLSPIRO[1,4-METHANONAPHTHALENE-2(1H),2'-OXIRANE]", "inchikey": "AVJUDQZBROVIIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O/c1-8-3-4-11-12(5-8)10-6-13(11)14(7-10)9(2)15-14/h3,9-13H,4-7H2,1-2H3", "smiles": "CC1OC12CC3CC2C4CC=C(C)CC34"}, {"compound_id": 3259384, "pref_name": "4-AMINO-3-CHLOROBENZOIC ACID", "inchikey": "YIYBPEDZAUFQLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)", "smiles": "Nc1c(Cl)cc(cc1)C(=O)O"}, {"compound_id": 3230694, "pref_name": "4'-HYDROXYAZOBENZENE-4-SULPHONIC ACID", "inchikey": "CNYMBHPFLJWLJW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10N2O4S/c15-11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)19(16,17)18/h1-8,15H,(H,16,17,18)", "smiles": "O=S(=O)(O)C1=CC=C(N=NC2=CC=C(O)C=C2)C=C1"}, {"compound_id": 3428325, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL 4-CHLOROBENZOATE ", "inchikey": "UKBPOAUIEHALHF-MZXODVADSA-N", "inchi": "InChI=1S/C47H50ClNO14/c1-24-31(61-43(57)36(53)35(27-13-9-7-10-14-27)49-41(55)28-15-11-8-12-16-28)22-47(58)40(62-42(56)29-17-19-30(48)20-18-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,49,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccc(Cl)cc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3192871, "pref_name": "N-(3,5-DICHLOROPHENYL)-2,2,3,3,4,4,4-HEPTAFLUOROBUTANAMIDE", "inchikey": "WGNKYUWDFZMCGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl2F7NO/c11-4-1-5(12)3-6(2-4)20-7(21)8(13,14)9(15,16)10(17,18)19/h1-3H,(H,20,21)", "smiles": "[H]N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(Cl)=CC(Cl)=C1"}, {"compound_id": 3431174, "pref_name": "2BETA-METHOXYCLOVAN-9ALPHA-OL", "inchikey": "CINURJJDMOKVMD-AKIOZOGOSA-N", "inchi": "InChI=1S/C16H28O2/c1-14(2)9-13(18-4)16-8-6-12(17)15(3,10-16)7-5-11(14)16/h11-13,17H,5-10H2,1-4H3/t11-,12+,13-,15-,16-/m0/s1", "smiles": "CO[C@H]1CC(C)(C)[C@@H]2CC[C@@]3(C)C[C@]12CC[C@H]3O"}, {"compound_id": 3232387, "pref_name": "1,2,2,3-TETRACHLOROPROPANE", "inchikey": "UDPHJTAYHSSOQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Cl4/c4-1-3(6,7)2-5/h1-2H2", "smiles": "ClCC(Cl)(Cl)CCl"}, {"compound_id": 3198314, "pref_name": "NOVALURON", "inchikey": "NJPPVKZQTLUDBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)", "smiles": "FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl"}, {"compound_id": 3449397, "pref_name": "7BETA-ISOPROPENYL-10ALPHA-METHYL-1,2,6,8,9-PENTAHYDRONAPHTHALEN-3-ONE", "inchikey": "NBEKVDFBSCFXPP-BXUZGUMPSA-N", "inchi": "InChI=1S/C14H20O/c1-10(2)11-4-6-14(3)7-5-13(15)9-12(14)8-11/h9,11H,1,4-8H2,2-3H3/t11-,14-/m1/s1", "smiles": "CC(=C)[C@@H]1CC[C@]2(C)CCC(=O)C=C2C1"}, {"compound_id": 3439151, "pref_name": "4-[4-PHENYLAMINO-6-(4-PYRIDINE-2-YL-PIPERAZINE-1-YL)-[1,3,5]TRIAZINE-2-YLOXY]-CHROMEN-2-ONE", "inchikey": "MBIXNQVFBJPSLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N7O3/c35-24-18-22(20-10-4-5-11-21(20)36-24)37-27-31-25(29-19-8-2-1-3-9-19)30-26(32-27)34-16-14-33(15-17-34)23-12-6-7-13-28-23/h1-13,18H,14-17H2,(H,29,30,31,32)", "smiles": "O=C1Oc2ccccc2C(=C1)Oc3nc(Nc4ccccc4)nc(n3)N5CCN(CC5)c6ccccn6"}, {"compound_id": 3231911, "pref_name": "4-HYDROXYACETOPHENONE", "inchikey": "TXFPEBPIARQUIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3", "smiles": "CC(=O)c1ccc(O)cc1"}, {"compound_id": 3229585, "pref_name": "ZYGACINE", "inchikey": "IGDRXLIXNAWBBF-JRLIYKMQSA-N", "smiles": "C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)OC(=O)C)C)(C)O"}, {"compound_id": 3205052, "pref_name": "BENZENAMINE, 4-[(2-CHLORO-4-NITROPHENYL)AZO]-N-PHENYL-", "inchikey": "RJXMVDQBCHMJTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN4O2/c19-17-12-16(23(24)25)10-11-18(17)22-21-15-8-6-14(7-9-15)20-13-4-2-1-3-5-13/h1-12,20H/b22-21+", "smiles": "[O-][N+](=O)c1cc(Cl)c(cc1)N=Nc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3244394, "pref_name": "P-(BUTYL(2-CHLOROETHYL)AMINO)BENZALDEHYDE", "inchikey": "LYOQXOPZIYLCTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO/c1-2-3-9-15(10-8-14)13-6-4-12(11-16)5-7-13/h4-7,11H,2-3,8-10H2,1H3", "smiles": "CCCCN(CCCl)c1ccc(C=O)cc1"}, {"compound_id": 3460158, "pref_name": "1-AMINO-3-[2-(4-PHENOXY)-6-METHOXYQUINOLIN-3-YL]-7-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "OZTOMYIOSNLUHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20N6O2/c1-17-8-11-26-25(12-17)34-29-23(16-32)27(22(15-31)28(33)36(26)29)21-14-18-13-20(37-2)9-10-24(18)35-30(21)38-19-6-4-3-5-7-19/h3-14H,33H2,1-2H3", "smiles": "COc1ccc2nc(Oc3ccccc3)c(cc2c1)c4c(C#N)c(N)n5c6ccc(C)cc6nc5c4C#N"}, {"compound_id": 3256128, "pref_name": "2-[[5-ACETAMIDO-4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-2-METHOXYPHENYL]AMINO]ETHYL ACETATE", "inchikey": "WHEBJADACRLPNW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H19BrN6O8/c1-10(27)22-14-8-16(21-4-5-34-11(2)28)18(33-3)9-15(14)23-24-19-13(20)6-12(25(29)30)7-17(19)26(31)32/h6-9,21H,4-5H2,1-3H3,(H,22,27)", "smiles": "O=C(OCCNC1=CC(NC(=O)C)=C(N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=C1OC)C"}, {"compound_id": 2127643, "pref_name": "ORVEPITANT MALEATE", "inchikey": "IPACOHTZCSBGBV-WUXDIRCFSA-N", "inchi": "InChI=1S/C31H35F7N4O2.C4H4O4/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38;5-3(6)1-2-4(7)8/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,24+,25+,27-;/m1./s1", "smiles": "Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3194296, "pref_name": "3-METHYL-4-AMINO-N,N-DIETHYLANILINE", "inchikey": "XBTWVJKPQPQTDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2/c1-4-13(5-2)10-6-7-11(12)9(3)8-10/h6-8H,4-5,12H2,1-3H3", "smiles": "[Cl-].CC[NH+](CC)c1ccc(N)c(C)c1"}, {"compound_id": 3212107, "pref_name": "LANTANONE", "inchikey": "UYMVUDWLGIYLKY-LYQIAVTOSA-N", "smiles": "O=C(O)[C@@]54[C@H](/C3=C/C(=O)[C@H]1[C@](CC[C@@H]2[C@]1(C)CC[C@H](OC(=O)C)C2(C)C)(C)[C@]3(C)CC4)CC(C)(C)CC5"}, {"compound_id": 3210761, "pref_name": "8-BROMO-7-(BUT-2-YN-1-YL)-3-METHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE", "inchikey": "HFZOBQSHTNNKFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17)", "smiles": "CC#CCn1c(Br)nc2n(C)c(=O)[nH]c(=O)c12"}, {"compound_id": 2321064, "pref_name": "INULINE", "inchikey": "NNDHDYDFEDRMGH-ZPGZUGTNSA-N", "inchi": "InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19?,21+,22+,23?,24+,25?,26+,28?,29+,30-,31+,32+/m1/s1", "smiles": "CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)(C13)[C@@H](OC)C24"}, {"compound_id": 3209350, "pref_name": "ISOPROPYL 3,4,5-TRIHYDROXYBENZOATE", "inchikey": "TXGSOSAONMOPDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O5/c1-5(2)15-10(14)6-3-7(11)9(13)8(12)4-6/h3-5,11-13H,1-2H3", "smiles": "CC(C)OC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3433252, "pref_name": "2-ETHOXYETHYL 2-CYANO-4-METHYL-3-((2-PROPOXYTHIAZOL-5-YL)METHYLAMINO)PENT-2-ENOATE", "inchikey": "HNZVHBDPTFKUNU-NXVVXOECSA-N", "inchi": "InChI=1S/C18H27N3O4S/c1-5-7-25-18-21-12-14(26-18)11-20-16(13(3)4)15(10-19)17(22)24-9-8-23-6-2/h12-13,20H,5-9,11H2,1-4H3/b16-15-", "smiles": "CCCOc1ncc(CN\\C(=C(\\C#N)/C(=O)OCCOCC)\\C(C)C)s1"}, {"compound_id": 3240684, "pref_name": "N-(BUTOXYMETHYL)METHACRYLAMIDE", "inchikey": "ADGJZVKOKVENDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2/c1-4-5-6-12-7-10-9(11)8(2)3/h2,4-7H2,1,3H3,(H,10,11)", "smiles": "CCCCOCNC(=O)C(=C)C"}, {"compound_id": 3206420, "pref_name": "BENZALDEHYDE, 4-(DIETHYLAMINO)-2-METHYL-", "inchikey": "KCZRCYBAYWJVGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO/c1-4-13(5-2)12-7-6-11(9-14)10(3)8-12/h6-9H,4-5H2,1-3H3", "smiles": "CCN(CC)c1ccc(C=O)c(C)c1"}, {"compound_id": 3455533, "pref_name": "3-(3-CHLOROPHENOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "GCRYWJAOKMGDHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClF3N2O/c1-11-8-16(12-4-2-5-13(9-12)18(20,21)22)17(24-23-11)25-15-7-3-6-14(19)10-15/h2-10H,1H3", "smiles": "Cc1cc(c(Oc2cccc(Cl)c2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3223503, "pref_name": "2-TERT-BUTYLCYCLOHEXYL ETHYL CARBONATE", "inchikey": "ZHWLEUGSDGROJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O3/c1-5-15-12(14)16-11-9-7-6-8-10(11)13(2,3)4/h10-11H,5-9H2,1-4H3", "smiles": "CCOC(=O)OC1CCCCC1C(C)(C)C"}, {"compound_id": 3211080, "pref_name": "THIOBIS-TERT-NONANE", "inchikey": "CFFWXQAOJBSXMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38S/c1-7-9-11-13-15-17(3,4)19-18(5,6)16-14-12-10-8-2/h7-16H2,1-6H3", "smiles": "CCCCCCC(C)(C)SC(C)(C)CCCCCC"}, {"compound_id": 3217709, "pref_name": "DISULFIDE, 2,4-DIMETHYLPHENYL 3,5-DIMETHYLPHENYL", "inchikey": "ODOGSCCHVYNOSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-5-6-16(14(4)8-11)18-17-15-9-12(2)7-13(3)10-15/h5-10H,1-4H3", "smiles": "Cc1cc(C)c(SSc2cc(C)cc(C)c2)cc1"}, {"compound_id": 3241464, "pref_name": "5-CHLORO-2-METHYL-3(2H)-ISOTHIAZOLONE", "inchikey": "DHNRXBZYEKSXIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3", "smiles": "c1(n(sc(c1)Cl)C)=O"}, {"compound_id": 3230397, "pref_name": "C13 ALCOHOL, 3 EO, 4 PO", "inchikey": "IIUPDSZLLZDTGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O8/c1-6-7-8-9-10-11-12-13-14-15-16-18-35-24-28(2)37-26-30(4)39-27-31(5)38-25-29(3)36-23-22-34-21-20-33-19-17-32/h28-32H,6-27H2,1-5H3", "smiles": "CCCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 3234542, "pref_name": "ETHYLENE GLYCOL ETHER OF PINENE", "inchikey": "MOILFCKRQFQVFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3", "smiles": "CC1(C)C2CC(O)C(C)(O)C1C2"}, {"compound_id": 3454917, "pref_name": "(E)-2-(2-((2,5-DIFLUOROPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "LFCCYNWREOAVGG-LTGZKZEYSA-N", "inchi": "InChI=1S/C17H16F2N2O3/c1-20-17(22)16(21-23-2)13-6-4-3-5-11(13)10-24-15-9-12(18)7-8-14(15)19/h3-9H,10H2,1-2H3,(H,20,22)/b21-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(F)ccc2F"}, {"compound_id": 3434721, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(1-(4-CHLOROPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "MDMBAPGTZPYGFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl2N4O2S/c1-12(2)25-21(29)20(15-6-8-16(23)9-7-15)28(17-10-5-13(3)18(24)11-17)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccc(Cl)cc3"}, {"compound_id": 3207558, "pref_name": "ISOOCTADECYL STEARATE", "inchikey": "PYJQLUORHGLSGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H72O2/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36(37)38-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35(2)3/h35H,4-34H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3261388, "pref_name": "4-BENZYL-M-CRESOL", "inchikey": "JEVXSIZPUPMGGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O/c1-11-9-14(15)8-7-13(11)10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3", "smiles": "Cc1c(Cc2ccccc2)ccc(O)c1"}, {"compound_id": 3208192, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-DIAMINOCHLORO-4,8-DIHYDROXY-", "inchikey": "SIRMWLMEYFPGAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClN2O4/c15-4-3-7(19)10-11(12(4)17)14(21)9-6(18)2-1-5(16)8(9)13(10)20/h1-3,18-19H,16-17H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(O)cc(Cl)c(N)c1C2=O"}, {"compound_id": 3228188, "pref_name": "ISOCAINE", "inchikey": "PUYOAVGNCWPANW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7,12H2,1-2H3", "smiles": "CC(C)COC(=O)c1ccc(N)cc1"}, {"compound_id": 3207159, "pref_name": "1-[2-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL]-1,1-DIMETHYLHYDRAZINIUM CHLORIDE", "inchikey": "YEECVOLPHCRYOJ-UHFFFAOYSA-M", "inchi": "InChI=1/C18H24ClN6O2.ClH/c1-4-23(11-12-25(2,3)20)15-7-5-14(6-8-15)21-22-18-10-9-16(24(26)27)13-17(18)19;/h5-10,13H,4,11-12,20H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CC[N+](N)(C)C)C(Cl)=C1"}, {"compound_id": 3205523, "pref_name": "ALPHA-(D-GLUCONAMIDO)CYCLOHEXANEPROPIONIC ACID", "inchikey": "XNIITDQRLMHJRL-FOMPKITHSA-N", "inchi": "InChI=1S/C15H27NO8/c17-7-10(18)11(19)12(20)13(21)14(22)16-9(15(23)24)6-8-4-2-1-3-5-8/h8-13,17-21H,1-7H2,(H,16,22)(H,23,24)/t9-,10+,11+,12-,13+/m0/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NC(CC1CCCCC1)C(O)=O"}, {"compound_id": 3450984, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-((6-ETHOXYPYRIDIN-3-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "ZYZUDIGVSQZEMG-PEZBUJJGSA-N", "inchi": "InChI=1S/C17H23N3O4S/c1-4-22-8-9-24-17(21)14(10-18)16(25-3)20-12-13-6-7-15(19-11-13)23-5-2/h6-7,11,20H,4-5,8-9,12H2,1-3H3/b16-14-", "smiles": "CCOCCOC(=O)\\C(=C(\\NCc1ccc(OCC)nc1)/SC)\\C#N"}, {"compound_id": 3202611, "pref_name": "METHYL N-PHENYL-BETA-ALANINATE", "inchikey": "TWAMXXLZDQNMCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-13-10(12)7-8-11-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3", "smiles": "COC(=O)CCNc1ccccc1"}, {"compound_id": 3213601, "pref_name": "BENZOIC ACID, 2-[4,5-DIHYDRO-4-METHYL-4-(1-METHY", "inchikey": "TYIHVCIQMMTVHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)11-7-6-10(3)8-12(11)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)", "smiles": "COC(=O)c1cc(C)ccc1C2=NC(C)(C(C)C)C(=O)N2"}, {"compound_id": 3252666, "pref_name": "C9, 2 EO CARBOXYMETHYLATED ACID", "inchikey": "JNSVWPHASHKZRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-16-10-11-17-12-13(14)15/h2-12H2,1H3,(H,14,15)", "smiles": "O=C(COCCOCCCCCCCCC)O"}, {"compound_id": 3432235, "pref_name": "2-(4-CHLOROPHENYL)-1-MORPHOLINOETHANETHIONE ", "inchikey": "CUJJHCLWNJGIHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClNOS/c13-11-3-1-10(2-4-11)9-12(16)14-5-7-15-8-6-14/h1-4H,5-9H2", "smiles": "Clc1ccc(CC(=S)N2CCOCC2)cc1"}, {"compound_id": 3224770, "pref_name": "3-HYDROXYBENZOIC ACID", "inchikey": "IJFXRHURBJZNAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)", "smiles": "O=C(O)c1cccc(O)c1"}, {"compound_id": 3220012, "pref_name": "N-BENZYL-DL-ASPARTIC ACID", "inchikey": "RKSKSWSMXZYPFW-VIFPVBQESA-N", "inchi": "InChI=1/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)", "smiles": "O=C(O)CC(NCC=1C=CC=CC1)C(=O)O"}, {"compound_id": 3248495, "pref_name": "3-(3,4-DIMETHOXYPHENYL)-2-HYDRAZINYL-2-METHYLPROPANOIC ACID", "inchikey": "RPCRUCVXKKSQBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O4/c1-12(14-13,11(15)16)7-8-4-5-9(17-2)10(6-8)18-3/h4-6,14H,7,13H2,1-3H3,(H,15,16)", "smiles": "COc1ccc(CC(C)(NN)C(O)=O)cc1OC"}, {"compound_id": 3208294, "pref_name": "TERT-BUTYL ALCOHOL", "inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3", "smiles": "CC(C)(C)O"}, {"compound_id": 3204630, "pref_name": "2,3',4,4',5',6-HEXABROMOBIPHENYL", "inchikey": "QYJUWEAWGVJUJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-6-3-7(14)11(8(15)4-6)5-1-9(16)12(18)10(17)2-5/h1-4H", "smiles": "BrC1=CC(Br)=C(C(Br)=C1)C1=CC(Br)=C(Br)C(Br)=C1"}, {"compound_id": 3234808, "pref_name": "2-METHYLENEPENTANEDINITRILE", "inchikey": "NGCJVMZXRCLPRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2/c1-6(5-8)3-2-4-7/h1-3H2", "smiles": "C=C(CCC#N)C#N"}, {"compound_id": 3210892, "pref_name": "(1,2,3,4-TETRAHYDROISOQUINOLIN-1-YL)ACETIC ACID", "inchikey": "BUAVPRGEIAVFBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10,12H,5-7H2,(H,13,14)", "smiles": "C1CNC(C2=CC=CC=C21)CC(=O)O"}, {"compound_id": 3206518, "pref_name": "BENZYL[3-[[9,10-DIHYDRO-4-(METHYLAMINO)-9,10-DIOXO-1-ANTHRYL]AMINO]PROPYL]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "RQZOSTNXIVYGDL-UHFFFAOYSA-N", "inchi": "InChI=1/C27H29N3O2.ClH/c1-28-22-14-15-23(25-24(22)26(31)20-12-7-8-13-21(20)27(25)32)29-16-9-17-30(2,3)18-19-10-5-4-6-11-19;/h4-8,10-15H,9,16-18H2,1-3H3,(H-,28,29,31,32);1H", "smiles": "[Cl-].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC)C13)NCCC[N+](C)(C)CC=4C=CC=CC4"}, {"compound_id": 3243954, "pref_name": "ALLYLDIMETHYL(3-SULPHONATOPROPYL)AMMONIUM", "inchikey": "AAXOEELKVAXGBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NO3S/c1-4-6-9(2,3)7-5-8-13(10,11)12/h4H,1,5-8H2,2-3H3", "smiles": "O=S(=O)([O-])CCC[N+](C)(C)CC=C"}, {"compound_id": 3203294, "pref_name": "2-BROMO-4-CHLORO-5-NITROTOLUENE", "inchikey": "RTIUAGUGNIQCLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrClNO2/c1-4-2-7(10(11)12)6(9)3-5(4)8/h2-3H,1H3", "smiles": "Cc1cc(c(Cl)cc1Br)[N+](=O)[O-]"}, {"compound_id": 2126318, "pref_name": "COPANLISIB HYDROCHLORIDE", "inchikey": "STGQPVQAAFJJFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N8O4.2ClH/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15;;/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32);2*1H", "smiles": "COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21.Cl.Cl"}, {"compound_id": 3456816, "pref_name": "2-METHOXY-5-NAPHTHALEN-1-YL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "MSDLDOIICZDNSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14NO2PS/c1-15-17(18)14-9-13(16-17)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,9H2,1H3,(H,14,18)", "smiles": "COP1(=S)NCC(O1)c2cccc3ccccc23"}, {"compound_id": 3242717, "pref_name": "N-(2-CARBOXYETHYL)-N,N-DIMETHYL-3-[METHYL[(PERFLUOROHEXYL)ETHYLSULFONYL]AMINO]-1-PROPANAMINIUM", "inchikey": "TUOHUMKQNSQWKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23F13N2O4S/c1-31(7-4-8-32(2,3)9-5-11(33)34)37(35,36)10-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4-10H2,1-3H3", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[S](=O)(=O)N(CCC[N+](CCC([O-])=O)(C)C)C"}, {"compound_id": 3453028, "pref_name": "3-CARBOXAMIDO-2-(4-METHYLPIPERAZIN-1-YL)-4-OXO-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE", "inchikey": "AULXTWNLHMVGBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N5O2S/c1-19-6-8-20(9-7-19)14-12(13(17)22)15(23)21-10-4-2-3-5-11(10)24-16(21)18-14/h2-5H,6-9H2,1H3,(H2,17,22)", "smiles": "CN1CCN(CC1)C2=C(C(=O)N)C(=O)N3C(=N2)Sc4ccccc34"}, {"compound_id": 3431767, "pref_name": "AZADIRADIONE", "inchikey": "KWAMDQVQFVBEAU-HMWIRDDCSA-N", "inchi": "InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24-,26-,27-,28-/m1/s1", "smiles": "CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C(=O)C=C4[C@]13C)c5cocc5"}, {"compound_id": 3209663, "pref_name": "PHORATE", "inchikey": "BULVZWIRKLYCBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3", "smiles": "CCOP(=S)(OCC)SCSCC"}, {"compound_id": 3445603, "pref_name": "3-(6-NITROBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "FIOZBTJTBMHFQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12N4O3S/c26-20-15-8-4-5-9-16(15)22-19(13-6-2-1-3-7-13)24(20)21-23-17-11-10-14(25(27)28)12-18(17)29-21/h1-12H", "smiles": "[O-][N+](=O)c1ccc2nc(sc2c1)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3438408, "pref_name": "(S)-METHYL 2-((2E,4E)-5-(BENZO[D][1,3]DIOXOL-5-YL)PENTA-2,4-DIENAMIDO)-4-METHYLPENTANOATE", "inchikey": "JEXWHHDENSDCJO-ZLCKBDOSSA-N", "inchi": "InChI=1S/C19H23NO5/c1-13(2)10-15(19(22)23-3)20-18(21)7-5-4-6-14-8-9-16-17(11-14)25-12-24-16/h4-9,11,13,15H,10,12H2,1-3H3,(H,20,21)/b6-4+,7-5+/t15-/m0/s1", "smiles": "COC(=O)[C@H](CC(C)C)NC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1"}, {"compound_id": 3434475, "pref_name": "(E)-METHYL 2-(1-(6-METHYL-2,4-DIOXO-2H-PYRAN-3(4H)-YLIDENE)ETHYLAMINO)ACETATE", "inchikey": "MCLJTGCSRMXWDH-JXMROGBWSA-N", "inchi": "InChI=1S/C11H13NO5/c1-6-4-8(13)10(11(15)17-6)7(2)12-5-9(14)16-3/h4,12H,5H2,1-3H3/b10-7+", "smiles": "COC(=O)CN\\C(=C/1\\C(=O)OC(=CC1=O)C)\\C"}, {"compound_id": 3211518, "pref_name": "3-METHYL-5-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)PENT-4-EN-2-OL", "inchikey": "RNLHVODSMDJCBR-VURMDHGXSA-N", "inchi": "InChI=1S/C14H24O/c1-10(12(3)15)6-8-13-9-7-11(2)14(13,4)5/h6-8,10,12-13,15H,9H2,1-5H3/b8-6-", "smiles": "CC(O)C(C)C=C/C1CC=C(C)C1(C)C"}, {"compound_id": 3229405, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, ISODECYL OCTYL ESTER", "inchikey": "UXLBXTIBYMXRNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42O4/c1-4-5-6-7-10-15-20-29-25(27)23-18-13-14-19-24(23)26(28)30-21-16-11-8-9-12-17-22(2)3/h13-14,18-19,22H,4-12,15-17,20-21H2,1-3H3", "smiles": "CCCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCCCCCC(C)C"}, {"compound_id": 3446591, "pref_name": "N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "ZHSJDPLEMDPLAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5ClF6N4O4/c14-9-6(13(18,19)20)3-7(23(25)26)10(11(9)24(27)28)22-8-2-1-5(4-21-8)12(15,16)17/h1-4H,(H,21,22)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ccc(cn2)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3203723, "pref_name": "HEPTADECAFLUORO-N-(2-(PHOSPHONOOXY)ETHYL)-N-PROPYLOCTANESULPHONAMIDE", "inchikey": "WTBPTHWHWVYYJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13F17NO6PS/c1-2-3-31(4-5-37-38(32,33)34)39(35,36)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2-5H2,1H3,(H2,32,33,34)", "smiles": "C(O[P](=O)(O)O)CN([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC"}, {"compound_id": 3256213, "pref_name": "ISOPROPYL TRIFLUOROACETATE", "inchikey": "ASAXRKSDVDALDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7F3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3", "smiles": "CC(C)OC(=O)C(F)(F)F"}, {"compound_id": 3212536, "pref_name": "OXYDEPROFOS", "inchikey": "JAYZFNIOOYPIAH-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H17O4PS2/c1-5-14(9)6-7(2)13-12(8,10-3)11-4/h7H,5-6H2,1-4H3/t7-,14-/m0/s1", "smiles": "CCS(=O)CC(C)SP(=O)(OC)OC"}, {"compound_id": 3242331, "pref_name": "PIMETACIN", "inchikey": "GVHKSMYWAFEEBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21ClN2O3S/c1-16-21(13-24(29)32-15-17-4-3-11-27-14-17)22-12-20(31-2)9-10-23(22)28(16)25(30)18-5-7-19(26)8-6-18/h3-12,14H,13,15H2,1-2H3", "smiles": "COc1ccc2n(c(C)c(CC(=O)SCc3cccnc3)c2c1)C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3448692, "pref_name": "(E)-1-(2-METHYLBENZYL)-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "NLEKTGWYAUGBEB-CIAFOILYSA-N", "inchi": "InChI=1S/C20H16N4O3/c1-14-6-2-3-7-15(14)13-23-18-9-5-4-8-17(18)22-20(23)21-12-16-10-11-19(27-16)24(25)26/h2-12H,13H2,1H3/b21-12+", "smiles": "Cc1ccccc1Cn2c(\\N=C\\c3oc(cc3)[N+](=O)[O-])nc4ccccc24"}, {"compound_id": 3241894, "pref_name": "N-HEXYL-D-GLUCONAMIDE", "inchikey": "WMZPVFOBKVXTGO-CHWFTXMASA-N", "inchi": "InChI=1/C12H25NO6/c1-2-3-4-5-6-13-12(19)11(18)10(17)9(16)8(15)7-14/h8-11,14-18H,2-7H2,1H3,(H,13,19)", "smiles": "O=C(NCCCCCC)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3255620, "pref_name": "1(3H)-ISOBENZOFURANONE, 3,3-BIS(4-HYDROXY-3-METHYLPHENYL)-", "inchikey": "CPBJMKMKNCRKQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3", "smiles": "Cc1c(O)ccc(c1)C1(OC(=O)c2c1cccc2)c1cc(C)c(O)cc1"}, {"compound_id": 3213276, "pref_name": "PHYSALIN D", "inchikey": "DUGJJSWZRHBJJK-IGRMCQLTSA-N", "inchi": "InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27-,28-/m0/s1", "smiles": "C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]8(CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)O)OC[C@H]2C(=O)O3)C"}, {"compound_id": 3458816, "pref_name": "(E)-N'-(2-FLUOROBENZYLIDENE)-2-HYDROXY-4-METHYLBENZOHYDRAZIDE", "inchikey": "XXGJGYFUDIXEPW-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H13FN2O2/c1-10-6-7-12(14(19)8-10)15(20)18-17-9-11-4-2-3-5-13(11)16/h2-9,19H,1H3,(H,18,20)/b17-9+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2ccccc2F)c(O)c1"}, {"compound_id": 3216309, "pref_name": "4,8,12,15,19-DOCOSAPENTAENOIC ACID", "inchikey": "PIFPCDRPHCQLSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,7-8,10-11,14-15,18-19H,2,5-6,9,12-13,16-17,20-21H2,1H3,(H,23,24)", "smiles": "O=C(O)CCC=CCCC=CCCC=CCC=CCCC=CCC"}, {"compound_id": 3242285, "pref_name": "ALUMINUM, (2-BUTANOLATO)BIS(ETHYL 3-OXOBUTANOATO-O1^'^,O3^)-", "inchikey": "QMKXJIUGTLIORT-UHFFFAOYSA-N", "inchi": "InChI=1S/2C6H9O3.C4H9O.Al/c2*1-3-9-6(8)4-5(2)7;1-3-4(2)5;/h2*4H,3H2,1-2H3;4H,3H2,1-2H3;/q3*-1;+3", "smiles": "[Al+3].CCC(C)[O-].CCOC(=O)[CH-]C(C)=O.CCOC(=O)[CH-]C(C)=O"}, {"compound_id": 3239835, 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3209111, "pref_name": "3-(2-{5-[2-(DIPROPYLAMINO)ETHYL]-2-METHOXYPHENOXY}ETHYL)PHENOL", "inchikey": "WPKONAGIRLBFJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33NO3/c1-4-13-24(14-5-2)15-11-20-9-10-22(26-3)23(18-20)27-16-12-19-7-6-8-21(25)17-19/h6-10,17-18,25H,4-5,11-16H2,1-3H3", "smiles": "CCCN(CCC)CCc1ccc(c(c1)OCCc1cccc(c1)O)OC"}, {"compound_id": 3203063, "pref_name": "4-METHYLOCTAN-2-ONE-OCTYL", "inchikey": "YLMJOCWAOWDKBL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O/c1-4-5-6-8(2)7-9(3)10/h8H,4-7H2,1-3H3", "smiles": "O=C(C)CC(C)CCCC"}, {"compound_id": 2320264, "pref_name": "ISOMETHEPTENE", "inchikey": "XVQUOJBERHHONY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3", "smiles": "CNC(C)CCC=C(C)C"}, {"compound_id": 3218097, "pref_name": ".BETA.-ALANINE, N-[4-(CYCLOHEXYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL]-", "inchikey": "XYEVKYLQCGMFEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N2O4/c26-19(27)12-13-24-17-10-11-18(25-14-6-2-1-3-7-14)21-20(17)22(28)15-8-4-5-9-16(15)23(21)29/h4-5,8-11,14,24-25H,1-3,6-7,12-13H2,(H,26,27)", "smiles": "OC(=O)CCNc1ccc(NC2CCCCC2)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 2126480, "pref_name": "DIMIRACETAM", "inchikey": "XTXXOHPHLNROBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c9-5-3-8-4(7-5)1-2-6(8)10/h4H,1-3H2,(H,7,9)", "smiles": "O=C1CN2C(=O)CCC2N1"}, {"compound_id": 3203535, "pref_name": "C.I. SOLVENT RED 23", "inchikey": "FHNINJWBTRXEBC-HXEHWPEMSA-N", "inchi": "InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H/b24-23-,26-25+", "smiles": "c1ccc(cc1)/N=Nc2ccc(cc2)/N=N/c3c4ccccc4ccc3O"}, {"compound_id": 3241963, "pref_name": "DISODIUM [[4-[BIS[4-[(SULPHONATOPHENYL)AMINO]PHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE]AMINO]BENZENESULPHONATE", "inchikey": "TUHAIJABPUJAEY-UHFFFAOYSA-K", "inchi": "InChI=1/C37H29N3O9S3.2Na/c41-50(42,43)34-10-4-1-7-31(34)38-28-19-13-25(14-20-28)37(26-15-21-29(22-16-26)39-32-8-2-5-11-35(32)51(44,45)46)27-17-23-30(24-18-27)40-33-9-3-6-12-36(33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-3", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=CC1N=C2C=CC(C=C2)=C(C3=CC=C(C=C3)NC=4C=CC=CC4S(=O)(=O)[O-])C5=CC=C(C=C5)NC=6C=CC=CC6S(=O)(=O)[O-]"}, {"compound_id": 3447791, "pref_name": "2-(OCTADECYL)TETRAHYDROFURAN", "inchikey": "VABFDSCPTCTDRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23-22/h22H,2-21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCC1CCCO1"}, {"compound_id": 2127259, "pref_name": "LUMICITABINE", "inchikey": "MJVKYGMNSQJLIN-KYZVSKTDSA-N", "inchi": "InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)/t12-,13+,14-,18-/m1/s1", "smiles": "CC(C)C(=O)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1OC(=O)C(C)C"}, {"compound_id": 3204034, "pref_name": "1-(2-THIENYL)BUTAN-1-ONE", "inchikey": "YXHIINNJOGKPLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10OS/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3", "smiles": "CCCC(=O)c1cccs1"}, {"compound_id": 3231065, "pref_name": "HEXANOIC ACID, 6-BROMO-", "inchikey": "NVRVNSHHLPQGCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)", "smiles": "[O-]C(=O)CCCCCBr"}, {"compound_id": 3448860, "pref_name": "(2-(3-CHLORO-4-FLUOROPHENYLIMINO)THIAZOLIDINE-4,4-DIYL)DIMETHANOL", "inchikey": "JWKQZIIXYIDCOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12ClFN2O2S/c12-8-3-7(1-2-9(8)13)14-10-15-11(4-16,5-17)6-18-10/h1-3,16-17H,4-6H2,(H,14,15)", "smiles": "OCC1(CO)CS\\C(=N/c2ccc(F)c(Cl)c2)\\N1"}, {"compound_id": 3430368, "pref_name": "[2-(4-METHANESULFONYLPHENYL)-6-METHOXYPYRIMIDIN-4-YL]THIOPHEN-2-YLMETHYLAMINE ", "inchikey": "LWZBBNWYOITRHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3S2/c1-23-16-10-15(18-11-13-4-3-9-24-13)19-17(20-16)12-5-7-14(8-6-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19,20)", "smiles": "COc1cc(NCc2cccs2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3427060, "pref_name": "TRISMETHOXYRESVERATROL", "inchikey": "GDHNBPHYVRHYCC-SNAWJCMRSA-N", "inchi": "InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+", "smiles": "COc1ccc(\\C=C\\c2cc(OC)cc(OC)c2)cc1"}, {"compound_id": 2125609, "pref_name": "VORINOSTAT", "inchikey": "WAEXFXRVDQXREF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)", "smiles": "O=C(CCCCCCC(=O)Nc1ccccc1)NO"}, {"compound_id": 2319580, "pref_name": "SIMOTAXEL", "inchikey": "SLGIWUWTSWJBQE-VLCCYYTCSA-N", "inchi": "InChI=1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23,26,28,30-31,33-36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/t28-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1", "smiles": "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CCCC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)C)c4cccs4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C"}, {"compound_id": 3226114, "pref_name": "2-(4-METHOXYPHENYL)-1-(1-PENTYL-1H-INDOL-3-YL)ETHAN-1-ONE", "inchikey": "KQRKUKYSZPHOKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO2/c1-3-4-7-14-23-16-20(19-8-5-6-9-21(19)23)22(24)15-17-10-12-18(25-2)13-11-17/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3", "smiles": "CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=C(C=C3)OC"}, {"compound_id": 3230164, "pref_name": "SODIUM TITANATE", "inchikey": "FQTQWOJYAXWXIH-UHFFFAOYSA-N", "inchi": "InChI=1S/2Na.7O.3Ti/q2*+1;7*-2;3*+4", "smiles": "[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Ti+4].[Ti+4].[Ti+4]"}, {"compound_id": 3242145, "pref_name": "INDISETRON", "inchikey": "MHNNVDILNTUWNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N5O/c1-21-9-12-7-11(8-13(10-21)22(12)2)18-17(23)16-14-5-3-4-6-15(14)19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,23)(H,19,20)", "smiles": "CN1CC2CC(CC(C1)N2C)NC(=O)c3n[nH]c4ccccc34"}, {"compound_id": 3261477, "pref_name": "(Z)-1-CHLOROBUT-2-ENE", "inchikey": "YTKRILODNOEEPX-IHWYPQMZSA-N", "inchi": "InChI=1/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3", "smiles": "C\\C=C/CCl"}, {"compound_id": 3235603, "pref_name": "DECANE, 1-(2,2-DIMETHOXYETHOXY)-", "inchikey": "QZLXMANORVOJAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O3/c1-4-5-6-7-8-9-10-11-12-17-13-14(15-2)16-3/h14H,4-13H2,1-3H3", "smiles": "CCCCCCCCCCOCC(OC)OC"}, {"compound_id": 3193493, "pref_name": "4-(ACETYLAMINO)-6-[[3-[[[2-[4-(HEXADECYLOXY)PHENYL]-1H-INDOL-3-YL]AMINO]SULPHONYL]-4-METHOXYPHENYL]AZO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONIC ACID", "inchikey": "MSKLFEWHBWDCIE-UHFFFAOYSA-N", "inchi": "InChI=1/C49H59N5O12S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-66-36-25-22-34(23-26-36)46-47(37-20-17-18-21-39(37)51-46)54-67(57,58)43-31-35(24-28-41(43)65-3)52-53-48-44(69(62,63)64)32-38-42(68(59,60)61)29-27-40(50-33(2)55)45(38)49(48)56/h17-18,20-29,31-32,51,54,56H,4-16,19,30H2,1-3H3,(H,50,55)(H,59,60,61)(H,62,63,64)", "smiles": "OS(=O)(=O)c6cc1c(ccc(NC(C)=O)c1c(O)c6N=Nc2cc(c(OC)cc2)S(=O)(=O)Nc3c5ccccc5nc3c4ccc(OCCCCCCCCCCCCCCCC)cc4)S(O)(=O)=O"}, {"compound_id": 3445809, "pref_name": "1-BENZHYDRYL-4-(4-TERT-BUTYL-BENZENESULFONYL)-PIPERAZINE", "inchikey": "KFBGAZDIDRRYQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32N2O2S/c1-27(2,3)24-14-16-25(17-15-24)32(30,31)29-20-18-28(19-21-29)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,26H,18-21H2,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4"}, {"compound_id": 3426988, "pref_name": "RAC-ETHYL 2-(4-(5-CHLOROPYRIMIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "OKTOEFVBSZESIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClN2O4/c1-3-20-14(19)10(2)21-12-4-6-13(7-5-12)22-15-17-8-11(16)9-18-15/h4-10H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cn2)cc1"}, {"compound_id": 3252541, "pref_name": "SODIUM DIMETHYL 3,3'-[IMINOBIS(SULPHONYL)]BISBENZOATE", "inchikey": "GTAQYXJTEZIISC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H15NO8S2.Na/c1-24-15(18)11-5-3-7-13(9-11)26(20,21)17-27(22,23)14-8-4-6-12(10-14)16(19)25-2;/h3-10,17H,1-2H3;/q;+1", "smiles": "[Na+].O=C(OC)C1=CC=CC(=C1)S(=O)(=O)NS(=O)(=O)C=2C=CC=C(C2)C(=O)OC"}, {"compound_id": 3240927, "pref_name": "PERLACTIC ACID", "inchikey": "LLWVBKQQPPRNEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O4/c1-2(4)3(5)7-6/h2,4,6H,1H3", "smiles": "CC(O)C(=O)OO"}, {"compound_id": 3216192, "pref_name": "SALSOLINOL", "inchikey": "IBRKLUSXDYATLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3", "smiles": "CC1C2=CC(=C(C=C2CCN1)O)O"}, {"compound_id": 3255569, "pref_name": "1,2-DIHYDRO-1-NAPHTHYL-5H-TETRAZOLE-5-THIONE", "inchikey": "QUFRGNOIJAGRFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N4S/c16-11-12-13-14-15(11)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,14,16)", "smiles": "S=c1nn[nH]n1c1c2ccccc2ccc1"}, {"compound_id": 3197054, "pref_name": "N-METHYLHEXADECYLAMINE", "inchikey": "IHFXMTOFDQKABX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-2/h18H,3-17H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCNC"}, {"compound_id": 3217771, "pref_name": "BENZO[G]QUINOLINE", "inchikey": "RFQDDXWZZVRLKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N/c1-2-5-11-9-13-12(6-3-7-14-13)8-10(11)4-1/h1-9H", "smiles": "C1=CC2=CC3=CC=CN=C3C=C2C=C1"}, {"compound_id": 3194710, "pref_name": "GUANIDINE, (2-BENZOTHIAZOLYL)-", "inchikey": "QMHWARSFUCGBJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4S/c9-7(10)12-8-11-5-3-1-2-4-6(5)13-8/h1-4H,(H4,9,10,11,12)", "smiles": "NC(=Nc1nc2c(s1)cccc2)N"}, {"compound_id": 3214843, "pref_name": "ETHYL 3-(FORMYLAMINO)-3-OXOPROPIONATE", "inchikey": "HAWZIBYXLZLPNW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9NO4/c1-2-11-6(10)3-5(9)7-4-8/h4H,2-3H2,1H3,(H,7,8,9)", "smiles": "O=CNC(=O)CC(=O)OCC"}, {"compound_id": 3453634, "pref_name": "S-SEC-BUTYL O-ETHYL 2-THIOXOTHIAZOLIDIN-3-YLPHOSPHONOTHIOATE", "inchikey": "USJAHCICZFJDKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18NO2PS3/c1-4-8(3)16-13(11,12-5-2)10-6-7-15-9(10)14/h8H,4-7H2,1-3H3", "smiles": "CCOP(=O)(SC(C)CC)N1CCSC1=S"}, {"compound_id": 3260273, "pref_name": "3,4-DIHYDRO-4-METHYL-1H-2-BENZOPYRAN", "inchikey": "KFOXDILMEHCWMS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O/c1-8-6-11-7-9-4-2-3-5-10(8)9/h2-5,8H,6-7H2,1H3", "smiles": "O1CC=2C=CC=CC2C(C)C1"}, {"compound_id": 3255733, "pref_name": "(1S,2S)-(-)-1,2-DIPHENYLETHANE-1,2-DIAMINE", "inchikey": "PONXTPCRRASWKW-KBPBESRZSA-N", "inchi": "InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14-/m0/s1", "smiles": "[NH3+][C@H]([C@@H]([NH3+])c1ccccc1)c2ccccc2"}, {"compound_id": 3258764, "pref_name": "6-METHYLINDAN-5-OL", "inchikey": "CDNDNUZDPWTWQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-7-5-8-3-2-4-9(8)6-10(7)11/h5-6,11H,2-4H2,1H3", "smiles": "Cc1cc2c(CCC2)cc1O"}, {"compound_id": 3218683, "pref_name": "2-NAPHTHYL ISOCYANATE", "inchikey": "XIXJQNFTNSQTBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7NO/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H", "smiles": "O=C=Nc1ccc2ccccc2c1"}, {"compound_id": 3437817, "pref_name": "METHYL,ETHYL1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE", "inchikey": "LNSJWAFZRBNAKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N4O4S/c1-6-30-21(28)18-14(3)24-13(2)17(20(27)29-4)19(18)16-12-23-22(31-5)26(16)25-15-10-8-7-9-11-15/h7-12,19,24-25H,6H2,1-5H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OC)C"}, {"compound_id": 3448275, "pref_name": "2-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-5-METHYLTHIO-1,3,4-OXADIAZOLE", "inchikey": "VBQBBSAWJUZYRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN4OS/c1-4-5-6(10)7(14(2)13-5)8-11-12-9(15-8)16-3/h4H2,1-3H3", "smiles": "CCc1nn(C)c(c1Cl)c2oc(SC)nn2"}, {"compound_id": 3439189, "pref_name": "N-(4-((3-BUTYL-5-(4-NITROBENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "IVHIYOHUWNXHCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N9O3S/c1-2-3-8-25-30-33-28(41-18-20-11-15-22(16-12-20)37(39)40)36(25)17-19-9-13-21(14-10-19)29-27(38)24-7-5-4-6-23(24)26-31-34-35-32-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,29,38)(H,31,32,34,35)", "smiles": "CCCCc1nnc(SCc2ccc(cc2)[N+](=O)[O-])n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3218572, "pref_name": "ETHYL (2-METHYLPHENOXY)ACETATE", "inchikey": "NHFQSFIBSJPLIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-3-13-11(12)8-14-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3", "smiles": "CCOC(=O)COc1c(C)cccc1"}, {"compound_id": 3435468, "pref_name": "ETHYL 2-(7-FLUORO-6-(5-NITRO-1,3-DIOXOISOINDOLIN-2-YL)-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)ACETATE", "inchikey": "GTVXXMLJRHAZLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14FN3O8/c1-2-31-18(26)8-22-15-7-14(13(21)6-16(15)32-9-17(22)25)23-19(27)11-4-3-10(24(29)30)5-12(11)20(23)28/h3-7H,2,8-9H2,1H3", "smiles": "CCOC(=O)CN1C(=O)COc2cc(F)c(cc12)N3C(=O)c4ccc(cc4C3=O)[N+](=O)[O-]"}, {"compound_id": 3440867, "pref_name": "3-NITRO-PHTHALIC ACID 2-[(5R,5AR,8A S,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIM ETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHY DRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1 ,3]DIOXOL-5-YL]ESTER 1-METHYL ESTER", "inchikey": "JWSCMUXWWFDHKM-HNCXOMDISA-N", "inchi": "InChI=1S/C31H26ClNO13/c1-39-22-8-14(9-23(40-2)27(22)41-3)25-16-10-20-21(45-13-44-20)11-17(16)26(18-12-43-30(36)31(18,25)32)46-29(35)24-15(28(34)42-4)6-5-7-19(24)33(37)38/h5-11,18,25-26H,12-13H2,1-4H3/t18-,25-,26+,31-/m1/s1", "smiles": "COC(=O)c1cccc(c1C(=O)O[C@@H]2[C@H]3COC(=O)[C@]3(Cl)[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25)[N+](=O)[O-]"}, {"compound_id": 3254852, "pref_name": "VINCARINE", "inchikey": "RLUORQGMBKDXPO-VADULQPISA-N", "inchi": "InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13-,15-,16-,17?,18?,20+,21?/m0/s1", "smiles": "C/C=C1/CN2[C@H]3C[C@@H]1C4([C@@H]2C[C@@]5(C3NC6=CC=CC=C65)C4O)C(=O)OC"}, {"compound_id": 3197276, "pref_name": "TP_2991", "inchikey": "UGNCNDAANUFJIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-15(2)12-8-9-16(15,3)14(10-12)11-4-6-13(17)7-5-11/h11-12,14H,4-10H2,1-3H3", "smiles": "CC1(C)C2CCC1(C)C(C2)C1CCC(=O)CC1"}, {"compound_id": 3242716, "pref_name": "OCTADECYL CHLOROACETATE", "inchikey": "HDNSRULOUMXYKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21/h2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCl"}, {"compound_id": 3427153, "pref_name": "2-BUTYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER ", "inchikey": "DQNOTSAWJZKWSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N6O2/c1-3-5-13-25-29-24-12-8-11-23(28(35)36-4-2)26(24)34(25)18-19-14-16-20(17-15-19)21-9-6-7-10-22(21)27-30-32-33-31-27/h6-12,14-17H,3-5,13,18H2,1-2H3,(H,30,31,32,33)", "smiles": "CCCCc1nc2cccc(C(=O)OCC)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3440422, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(3-BROMOPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "FIRZSTHPHOAXJB-IPEPUNFFSA-N", "inchi": "InChI=1S/C27H23BrO5/c1-31-18-25(27(30)32-2)24-9-4-3-7-21(24)17-33-23-13-11-20(12-14-23)26(29)15-10-19-6-5-8-22(28)16-19/h3-16,18H,17H2,1-2H3/b15-10+,25-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3cccc(Br)c3"}, {"compound_id": 2123883, "pref_name": "ESTAZOLAM", "inchikey": "CDCHDCWJMGXXRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2", "smiles": "Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2"}, {"compound_id": 3193571, "pref_name": "(3Z)-HEX-3-EN-1-YL BENZOATE", "inchikey": "BCOXBEHFBZOJJZ-ARJAWSKDSA-N", "inchi": "InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-", "smiles": "CCC=C/CCOC(=O)c1ccccc1"}, {"compound_id": 3236124, "pref_name": "FLORFENICOL", "inchikey": "AYIRNRDRBQJXIF-NXEZZACHSA-N", "inchi": "InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1", "smiles": "CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl"}, {"compound_id": 3244344, "pref_name": "FULVESTRANT SULFONE", "inchikey": "NQYWBGDKCPOMGL-LSVBPWPTSA-N", "inchi": "InChI=1S/C32H47F5O4S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-42(40,41)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3", "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)CC1=C3C=CC(O)=C1"}, {"compound_id": 3255563, "pref_name": "ECHIMIDINE N-OXIDE", "inchikey": "KDJGEXAPDZNXSD-KCFAIRMISA-N", "inchi": "InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-,21?/m0/s1", "smiles": "C/C=C(/C)C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O)[O-]"}, {"compound_id": 3217619, "pref_name": "SCORPIOIDINE", "inchikey": "XDYWDZKXDBKDDT-SMLWLWDZSA-N", "inchi": "InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-14(5)20(25,12(2)3)19(24)26-11-15-7-9-21-10-8-16(22)17(15)21/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1", "smiles": "CC=C(/C)C(=O)O[C@@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12"}, {"compound_id": 3207042, "pref_name": "DISODIUM 6-AMINO-3-[[4-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "JLUPQARFMIVFGM-UHFFFAOYSA-L", "inchi": "InChI=1/C20H13ClF2N6O7S2.2Na/c21-15-18(22)26-20(23)27-19(15)25-10-3-4-12(13(7-10)37(31,32)33)28-29-16-14(38(34,35)36)5-8-1-2-9(24)6-11(8)17(16)30;;/h1-7,30H,24H2,(H,25,26,27)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1N=NC=2C(O)=C3C=C(N)C=CC3=CC2S(=O)(=O)[O-])NC=4N=C(F)N=C(F)C4Cl"}, {"compound_id": 3447381, "pref_name": "(+/-)-(1R 7AS)-1-(3-FURYL)-1,4,5,6,7,7A-HEXAHYDRO-2H-INDEN-2-ONE", "inchikey": "KOPQILJHRITDQR-YPMHNXCESA-N", "inchi": "InChI=1S/C13H14O2/c14-12-7-9-3-1-2-4-11(9)13(12)10-5-6-15-8-10/h5-8,11,13H,1-4H2/t11-,13+/m1/s1", "smiles": "O=C1C=C2CCCC[C@H]2[C@@H]1c3cocc3"}, {"compound_id": 3203430, "pref_name": "ARONIXIL", "inchikey": "PNAYGNCLPYBJAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN4O2/c1-8-4-3-5-10(9(8)2)17-12-6-11(15)18-14(19-12)16-7-13(20)21/h3-6H,7H2,1-2H3,(H,20,21)(H2,16,17,18,19)", "smiles": "Cc1cccc(Nc2cc(Cl)nc(NCC(O)=O)n2)c1C"}, {"compound_id": 2122976, "pref_name": "AMINOLEVULINIC ACID HYDROCHLORIDE", "inchikey": "ZLHFONARZHCSET-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO3.ClH/c6-3-4(7)1-2-5(8)9;/h1-3,6H2,(H,8,9);1H", "smiles": "Cl.NCC(=O)CCC(=O)O"}, {"compound_id": 3252523, "pref_name": "2-STYRYLPYRIDINE", "inchikey": "BIAWAXVRXKIUQB-MDZDMXLPSA-N", "inchi": "InChI=1/C13H11N/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h1-11H", "smiles": "N=1C=CC=CC1C=CC=2C=CC=CC2"}, {"compound_id": 3236007, "pref_name": "2,2',3,4,4',5',6-HEPTABROMODIPHENYL ETHER (BDE 183)", "inchikey": "ILPSCQCLBHQUEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H", "smiles": "Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)cc1Br"}, {"compound_id": 3213902, "pref_name": "N-(4-METHYLPHENYL)ACETOHYDRAZIDE HYDROCHLORIDE", "inchikey": "HUPAEHLOJOVFSC-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N2O.ClH/c1-7-3-5-9(6-4-7)11(10)8(2)12;/h3-6H,10H2,1-2H3;1H", "smiles": "Cl.O=C(N(N)C1=CC=C(C=C1)C)C"}, {"compound_id": 3460806, "pref_name": "(2-((4-(4-AMINOPHENYL)THIAZOL-2(5H)-YLIDENE)HYDRAZONO)-2-PHENYLETHYL)-4-CARBOXY-2-(4-CHLOROPHENYL)QUINOLINIUMIODIDE", "inchikey": "RRVWCGBXSKOYPW-YVAVYPBKSA-N", "inchi": "InChI=1S/C33H24ClN5O2S.HI/c34-24-14-10-23(11-15-24)31-18-27(32(40)41)26-8-4-5-9-30(26)39(31)19-28(21-6-2-1-3-7-21)37-38-33-36-29(20-42-33)22-12-16-25(35)17-13-22;/h1-18H,19-20H2,(H2-,35,36,38,40,41);1H/b37-28-;", "smiles": "[I-].Nc1ccc(cc1)C2=N\\C(=N\\N=C(\\C[n+]3c(cc(C(=O)O)c4ccccc34)c5ccc(Cl)cc5)/c6ccccc6)\\SC2"}, {"compound_id": 3454437, "pref_name": "2-CYANO-3,3-DIMETHYL-N-(3-METHYLBUTAN-2-YL)BUTANAMIDE", "inchikey": "FYPOEIMSSSIZFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N2O/c1-8(2)9(3)14-11(15)10(7-13)12(4,5)6/h8-10H,1-6H3,(H,14,15)", "smiles": "CC(C)C(C)NC(=O)C(C#N)C(C)(C)C"}, {"compound_id": 3224129, "pref_name": "GESTACLONE", "inchikey": "VUWYSFAIXUWQRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27ClO2/c1-11(25)23-10-12(23)6-16-13-8-19(24)18-9-20(26)14-7-17(14)22(18,3)15(13)4-5-21(16,23)2/h8-9,12-17H,4-7,10H2,1-3H3", "smiles": "CC(=O)C12CC1CC3C4C=C(Cl)C5=CC(=O)C6CC6C5(C)C4CCC23C"}, {"compound_id": 3201976, "pref_name": "(S)-[3-[2-(ALLYLOXY)PHENOXY]-2-HYDROXYPROPYL]ISOPROPYLAMMONIUM CHLORIDE", "inchikey": "COAJXCLTPGGDAJ-ZOWNYOTGSA-N", "inchi": "InChI=1/C15H23NO3.ClH/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3;/h4-8,12-13,16-17H,1,9-11H2,2-3H3;1H", "smiles": "[Cl-].CC(C)[NH2+]C[C@H](O)COc1ccccc1OCC=C"}, {"compound_id": 3226735, "pref_name": "1,5,5-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ACETATE", "inchikey": "LHDGZUJXYWVZNA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-8(13)14-10-5-9-6-12(10,4)7-11(9,2)3/h9-10H,5-7H2,1-4H3", "smiles": "O=C(OC1CC2CC1(C)CC2(C)C)C"}, {"compound_id": 3195336, "pref_name": "PERFLUORO(5,8,9,12-TETRAMETHYL-4,7,10,13-TETRAOXAHEXADECANE)", "inchikey": "RBZLEAJAUHBDRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16F34O4/c17-1(18,7(25,26)27)13(43,44)53-5(23,11(37,38)39)15(47,48)51-3(21,9(31,32)33)4(22,10(34,35)36)52-16(49,50)6(24,12(40,41)42)54-14(45,46)2(19,20)8(28,29)30", "smiles": "FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3430371, "pref_name": "BROMUCONAZOLE", "inchikey": "HJJVPARKXDDIQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2", "smiles": "Clc1ccc(c(Cl)c1)C2(Cn3cncn3)CC(Br)CO2"}, {"compound_id": 3241850, "pref_name": "2-METHYLUNDECANONITRILE", "inchikey": "AOBQKRPEXFNDAP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23N/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-10H2,1-2H3", "smiles": "N#CC(C)CCCCCCCCC"}, {"compound_id": 3239261, "pref_name": "ACETARSOL", "inchikey": "ODFJOVXVLFUVNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10AsNO5/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15)", "smiles": "CC(=O)Nc1cc(ccc1O)[As](=O)(O)O"}, {"compound_id": 3227811, "pref_name": "DIHEXYL DISULPHOXIDE", "inchikey": "KNXIMYUHWUOWMW-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O2S2/c1-3-5-7-9-11-15(13)16(14)12-10-8-6-4-2/h3-12H2,1-2H3", "smiles": "O=S(S(=O)CCCCCC)CCCCCC"}, {"compound_id": 3195412, "pref_name": "PYRROLIDINO-4-IODOTAMOXIFEN", "inchikey": "JJKOTMDDZAJTGQ-DQSJHHFOSA-N", "inchi": "InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-", "smiles": "CC/C(c1ccccc1)=C(c2ccc(I)cc2)/c3ccc(OCCN4CCCC4)cc3"}, {"compound_id": 3232646, "pref_name": "(TRICHLOROMETHYL)PHOSPHONIC ACID", "inchikey": "NWEPJDPAVFDLBY-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2Cl3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)", "smiles": "OP(=O)(O)C(Cl)(Cl)Cl"}, {"compound_id": 2324701, "pref_name": "PAT-1251", "inchikey": "ODGXXYXJORZPHE-ZIAGYGMSSA-N", "inchi": "InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1", "smiles": "NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1"}, {"compound_id": 3205352, "pref_name": "BENZENESULFONIC ACID, [[4-[[4-(PHENYLIMINO)-2,5-CYCLOHEXADIEN-1-YLIDENE][4-[(SULFOPHENYL)AMINO]PHENYL]METHYL]PHENYL]AMINO]-", "inchikey": "IZHYQFNFRVPCBD-UHFFFAOYSA-N", "inchi": "InChI=1/C37H29N3O6S2/c41-47(42,43)35-12-6-4-10-33(35)39-31-22-16-27(17-23-31)37(26-14-20-30(21-15-26)38-29-8-2-1-3-9-29)28-18-24-32(25-19-28)40-34-11-5-7-13-36(34)48(44,45)46/h1-25,39-40H,(H,41,42,43)(H,44,45,46)", "smiles": "O=S(=O)(O)C=1C=CC=CC1NC2=CC=C(C=C2)C(=C3C=CC(=NC=4C=CC=CC4)C=C3)C5=CC=C(C=C5)NC=6C=CC=CC6S(=O)(=O)O"}, {"compound_id": 3210418, "pref_name": "3-((PERFLUOROOCTYLSULFONYL)-2-HYDROXY-3-SULFOPROPYLAMINO)-N-(2-HYDROXYETHYL)-N,N-DIMETHYL-1-PROPANAMINIUM  MONOSODIUM HYDROXIDE", "inchikey": "WGHCYEUUCUZEBW-UHFFFAOYSA-M", "inchi": "InChI=1/C18H23F17N2O7S2.Na.H2O/c1-37(2,6-7-38)5-3-4-36(8-10(39)9-45(40,41)42)46(43,44)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33;;/h10,38-39H,3-9H2,1-2H3;;1H2/q;+1;/p-1", "smiles": "[OH-].[Na+].C[N+](C)(CCO)CCCN(CC(O)CS([O-])(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3199699, "pref_name": "FLORANTYRONE", "inchikey": "QOBAOSCOLAGPKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23)", "smiles": "OC(=O)CCC(=O)c1cc2c(cc1)c1cccc3cccc2c13"}, {"compound_id": 3217041, "pref_name": "2-METHYLHEXAN-1-OL", "inchikey": "LCFKURIJYIJNRU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O/c1-3-4-5-7(2)6-8/h7-8H,3-6H2,1-2H3", "smiles": "OCC(C)CCCC"}, {"compound_id": 3262444, "pref_name": "PHOSPHORIC ACID, SILVER SALT", "inchikey": "RNJWWPJDKFJOGY-UHFFFAOYSA-M", "inchi": "InChI=1S/Ag.HO3P/c;1-4(2)3/h;(H,1,2,3)/q+1;/p-1", "smiles": "[O-]P(=O)=O.[Ag+]"}, {"compound_id": 3239658, "pref_name": "DISODIUM 1-[[4-[[(2,6-DIMETHYL-4-PYRIMIDINYL)AMINO]SULPHONYL]PHENYL]AMINO]-3-PHENYLPROPANE-1,3-DISULPHONATE", "inchikey": "NTCAWMHJQWSGTF-UHFFFAOYSA-L", "inchi": "InChI=1/C21H24N4O8S3.2Na/c1-14-12-20(23-15(2)22-14)25-34(26,27)18-10-8-17(9-11-18)24-21(36(31,32)33)13-19(35(28,29)30)16-6-4-3-5-7-16;;/h3-12,19,21,24H,13H2,1-2H3,(H,22,23,25)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C(NC1=CC=C(C=C1)S(=O)(=O)NC=2N=C(N=C(C2)C)C)CC(C=3C=CC=CC3)S(=O)(=O)[O-]"}, {"compound_id": 3195224, "pref_name": "(E)-2-METHYLHEX-3-ENE", "inchikey": "IQANHWBWTVLDTP-AATRIKPKSA-N", "inchi": "InChI=1/C7H14/c1-4-5-6-7(2)3/h5-7H,4H2,1-3H3", "smiles": "C(=CC(C)C)CC"}, {"compound_id": 3455930, "pref_name": "(Z)-2-[(4-DIMETHYLAMINOPHENYL)METHYLENE]-4,6-DIHYDROXY-3(2H)-BENZOFURANONE", "inchikey": "PYJDJNXQWBEONH-CHHVJCJISA-N", "inchi": "InChI=1S/C17H15NO4/c1-18(2)11-5-3-10(4-6-11)7-15-17(21)16-13(20)8-12(19)9-14(16)22-15/h3-9,19-20H,1-2H3/b15-7-", "smiles": "CN(C)c1ccc(\\C=C\\2/Oc3cc(O)cc(O)c3C2=O)cc1"}, {"compound_id": 3209868, "pref_name": "BUTANAMIDE, N-(1,3-DIOXOBUTYL)-N-(2-METHYLPHENYL)-3-OXO-", "inchikey": "OPJGBIZKNKLMSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO4/c1-10-6-4-5-7-13(10)16(14(19)8-11(2)17)15(20)9-12(3)18/h4-7H,8-9H2,1-3H3", "smiles": "CC(=O)CC(=O)N(C(=O)CC(=O)C)c1c(C)cccc1"}, {"compound_id": 3240447, "pref_name": "(E)-3-METHOXYACRYLIC ACID METHYL ESTER", "inchikey": "AUTCCPQKLPMHDN-ONEGZZNKSA-N", "inchi": "InChI=1S/C5H8O3/c1-7-4-3-5(6)8-2/h3-4H,1-2H3/b4-3+", "smiles": "COC=CC(=O)OC"}, {"compound_id": 3440896, "pref_name": "4,7,7-TRIMETHYL-2-(PHENYLAMINO)-7,8-DIHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "QXRUJLGSPRMUPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O/c1-11-15-13(9-17(2,3)10-14(15)21)20-16(18-11)19-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,18,19,20)", "smiles": "Cc1nc(Nc2ccccc2)nc3CC(C)(C)CC(=O)c13"}, {"compound_id": 3458107, "pref_name": "5,6,7,8,9,10-HEXAHYDRO-5-(3,4-DIMETHOXYPHENYL)PYRIMIDO[4,5-B]QUINOLINE-2,4(1H,3H)-DITHIONE", "inchikey": "RAYUFCWFOZAXRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O2S2/c1-23-13-8-7-10(9-14(13)24-2)15-11-5-3-4-6-12(11)20-17-16(15)18(25)22-19(26)21-17/h7-9,15H,3-6H2,1-2H3,(H3,20,21,22,25,26)", "smiles": "COc1ccc(cc1OC)C2C3=C(CCCC3)NC4=C2C(=S)NC(=S)N4"}, {"compound_id": 3437182, "pref_name": "(2R,3R,4S,5R)-2-(6-(5,6-DIMETHOXY-2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "LWFNPZTWTORIMW-VFEVTHQJSA-N", "inchi": "InChI=1S/C21H25N5O6/c1-30-13-5-10-3-4-12(11(10)6-14(13)31-2)25-19-16-20(23-8-22-19)26(9-24-16)21-18(29)17(28)15(7-27)32-21/h5-6,8-9,12,15,17-18,21,27-29H,3-4,7H2,1-2H3,(H,22,23,25)/t12?,15-,17-,18-,21-/m1/s1", "smiles": "COc1cc2CCC(Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c2cc1OC"}, {"compound_id": 2126628, "pref_name": "ERITORAN", "inchikey": "BPSMYQFMCXXNPC-MFCPCZTFSA-N", "inchi": "InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1", "smiles": "CCCCCC/C=C\\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC"}, {"compound_id": 3237846, "pref_name": "MAZATICOL", "inchikey": "AMHPTVWBZSYFSS-BZUAXINKSA-N", "inchi": "InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3/t14-,15-,16-/m1/s1", "smiles": "CN1[C@@H]2CCC(C)(C)[C@H]1C[C@@H](C2)OC(=O)C(O)(c3sccc3)c4sccc4"}, {"compound_id": 3201847, "pref_name": "3-METHYL-8,9,10-TRINORBORN-2-YLMETHANOL", "inchikey": "NMGSGTKBIPOQSD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-6-7-2-3-8(4-7)9(6)5-10/h6-10H,2-5H2,1H3", "smiles": "OCC1C2CCC(C2)C1C"}, {"compound_id": 3440938, "pref_name": "2-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(2-CHLOROPHENYL)-3-(TRIMETHYLSILYL)PROPANENITRILE", "inchikey": "UYTQJONOXSLDNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN4Si/c1-21(2,3)10-15(8-17,9-20-12-18-11-19-20)13-6-4-5-7-14(13)16/h4-7,11-12H,9-10H2,1-3H3", "smiles": "C[Si](C)(C)CC(Cn1cncn1)(C#N)c2ccccc2Cl"}, {"compound_id": 3243396, "pref_name": "CYTIDINE, 2'-DEOXY-", "inchikey": "CKTSBUTUHBMZGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)", "smiles": "C1C(C(OC1N2C=CC(=NC2=O)N)CO)O"}, {"compound_id": 3218713, "pref_name": "6PPD-QUINONE", "inchikey": "UBMGKRIXKUIXFQ-UHFFFAOYSA-N", "smiles": "CC(C)CC(C)NC1=CC(=O)C(NC2=CC=CC=C2)=CC1(=O)"}, {"compound_id": 3447175, "pref_name": "(-)-2-METHYL-4-ALPHA-METHYLBENZYLAMINO-6-TRIFLUOROMETHYL-1,3,5-TRIAZINE ", "inchikey": "OWGCKTUPGWGMNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13F3N4/c1-8(10-6-4-3-5-7-10)17-12-19-9(2)18-11(20-12)13(14,15)16/h3-8H,1-2H3,(H,17,18,19,20)", "smiles": "CC(Nc1nc(C)nc(n1)C(F)(F)F)c2ccccc2"}, {"compound_id": 3449545, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-M-TOLYL-4,5-DIHYDROOXAZOLE", "inchikey": "BPCNDOMBDPXZBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F2NO/c1-10-4-2-5-11(8-10)14-9-20-16(19-14)15-12(17)6-3-7-13(15)18/h2-8,14H,9H2,1H3", "smiles": "Cc1cccc(c1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3243559, "pref_name": "2,6-DECADIENOIC ACID, ETHYL ESTER", "inchikey": "IKYQRQZDESYHSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h6-7,10-11H,3-5,8-9H2,1-2H3/b7-6+,11-10+", "smiles": "CCC/C=C/CC/C=C/C(=O)OCC"}, {"compound_id": 3255388, "pref_name": "SPHINGOFUNGIN C", "inchikey": "PBKBHDLANIOIKK-LNBSYBDWSA-N", "inchi": "InChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(30-16(2)24)20(26)21(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29)/b15-12+/t17?,18-,19-,20+,21+/m0/s1", "smiles": "CCCCCCC(CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)N)O)O)OC(=O)C)O"}, {"compound_id": 3196973, "pref_name": "C.I. DISPERSE RED 50", "inchikey": "NPBDWXMKLFBNIW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16ClN5O2/c1-2-22(11-3-10-19)14-6-4-13(5-7-14)20-21-17-9-8-15(23(24)25)12-16(17)18/h4-9,12H,2-3,11H2,1H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C=C1)CC"}, {"compound_id": 3427416, "pref_name": "3-((3-(3,4-DIMETHYLPHENOXY)PHENYL)(3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)AMINO)-1,1,1-TRIFLUOROPROPAN-2-OL ", "inchikey": "JOOVAPAEQVWZMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24F7NO3/c1-16-9-10-21(11-17(16)2)36-20-7-4-6-19(13-20)34(15-23(35)25(29,30)31)14-18-5-3-8-22(12-18)37-26(32,33)24(27)28/h3-13,23-24,35H,14-15H2,1-2H3", "smiles": "Cc1ccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)cc1C"}, {"compound_id": 2125700, "pref_name": "ADIPIPLON", "inchikey": "UAMAIHOEGLEXSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18FN7/c1-3-5-13-15(22-11-26-17(13)23-12(2)24-26)10-25-9-8-21-18(25)16-14(19)6-4-7-20-16/h4,6-9,11H,3,5,10H2,1-2H3", "smiles": "CCCc1c(Cn2ccnc2-c2ncccc2F)ncn2nc(C)nc12"}, {"compound_id": 3213135, "pref_name": "LEUCOCYANIDIN", "inchikey": "SBZWTSHAFILOTE-SOUVJXGZSA-N", "inchi": "InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1", "smiles": "O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3"}, {"compound_id": 3457741, "pref_name": "6-METHOXY-1'-(PYRIDIN-2-YLMETHYL)-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-ONE", "inchikey": "QRUWQQJWZOBGEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O3/c1-26-16-9-10-18-20(12-16)27-14-22(18)17-7-2-3-8-19(17)24(21(22)25)13-15-6-4-5-11-23-15/h2-12H,13-14H2,1H3", "smiles": "COc1ccc2c(OCC23C(=O)N(Cc4ccccn4)c5ccccc35)c1"}, {"compound_id": 3256345, "pref_name": "(2-HYDROXYETHYL)OLEOYLAMMONIUM ACETATE", "inchikey": "UFTUDXHSYMWWEG-KVVVOXFISA-N", "inchi": "InChI=1/C20H39NO2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22;1-2(3)4/h9-10,22H,2-8,11-19H2,1H3,(H,21,23);1H3,(H,3,4)", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)[NH2+]CCO.CC(=O)[O-]"}, {"compound_id": 3222301, "pref_name": "D-MANNOSE, 6-(DIHYDROGEN PHOSPHATE), DISODIUM SALT", "inchikey": "CHIBNKGHYAQTQY-UHFFFAOYSA-L", "inchi": "InChI=1/C6H13O9P.2Na/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;;/h2-10H,1H2,(H2,11,12,13);;/q;2*+1/p-2/rC6H11Na2O9P/c7-16-18(13,17-8)14-1-2-3(9)4(10)5(11)6(12)15-2/h2-6,9-12H,1H2", "smiles": "OC1OC(COP(=O)(O[Na])O[Na])C(O)C(O)C1O"}, {"compound_id": 3202184, "pref_name": "1,1-DIPHENYLPROPANE", "inchikey": "BUZMJVBOGDBMGI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16/c1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3", "smiles": "C=1C=CC(=CC1)C(C=2C=CC=CC2)CC"}, {"compound_id": 3229748, "pref_name": "4-(2-METHYLBUTAN-2-YL)CYCLOHEXANOL", "inchikey": "VDQZABQVXYELSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9-10,12H,4-8H2,1-3H3", "smiles": "CCC(C)(C)C1CCC(O)CC1"}, {"compound_id": 3428513, "pref_name": "3-((METHYL(3-(2-OXO-2H-CHROMEN-7-YLOXY)PROPYL)AMINO)METHYL)PHENYL METHYLCARBAMATE ", "inchikey": "XVJDMVSHDMGRQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O5/c1-23-22(26)28-19-6-3-5-16(13-19)15-24(2)11-4-12-27-18-9-7-17-8-10-21(25)29-20(17)14-18/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,23,26)", "smiles": "CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3C=CC(=O)Oc3c2)c1"}, {"compound_id": 3212880, "pref_name": "CHLOROCYCLOHEXANE", "inchikey": "UNFUYWDGSFDHCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2", "smiles": "ClC1CCCCC1"}, {"compound_id": 3199798, "pref_name": "DEMETON-O SULFOXIDE", "inchikey": "HTXJPMPQYXHDOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O4PS2/c1-4-10-13(14,11-5-2)12-7-8-15(9)6-3/h4-8H2,1-3H3", "smiles": "CCO[P](=S)(OCC)OCC[S](=O)CC"}, {"compound_id": 3454366, "pref_name": "4-METHYL-N-NONYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "KALFETMTWBVITB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23Cl3N4/c1-3-4-5-6-7-8-9-10-18-13-20-11(2)19-12(21-13)14(15,16)17/h3-10H2,1-2H3,(H,18,19,20,21)", "smiles": "CCCCCCCCCNc1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3195263, "pref_name": 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"InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19?,20-,21?,22?,25+,26-/m1/s1", "smiles": "[Na+].C[C@H](CCC(=O)NCC([O-])=O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C"}, {"compound_id": 3259733, "pref_name": "N-[2-(DIETHYLAMINO)ETHYL]PHENYL(3,4,5-TRIMETHOXYPHENYL)METHYLENE]ACETAMIDE MONOHYDROCHLORIDE", "inchikey": "YKQNMQBKXRMXQE-LVZFUZTISA-N", "inchi": "InChI=1S/C24H32N2O4/c1-6-26(7-2)14-13-25-23(27)17-20(18-11-9-8-10-12-18)19-15-21(28-3)24(30-5)22(16-19)29-4/h8-12,15-17H,6-7,13-14H2,1-5H3,(H,25,27)/b20-17+", "smiles": "[H+].[Cl-].CCN(CC)CCNC(=O)/C=C(c1ccccc1)/c2cc(OC)c(OC)c(OC)c2"}, {"compound_id": 3202023, "pref_name": "3-ISOBUTYLPYRIDINE", "inchikey": "DEGXTCKEZCCZOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-8(2)6-9-4-3-5-10-7-9/h3-5,7-8H,6H2,1-2H3", "smiles": "CC(C)Cc1cccnc1"}, {"compound_id": 3433152, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((3-(4-METHOXYPHENYL)ISOXAZOL-5-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "RVFRIWBYQNUHIY-HTXNQAPBSA-N", "inchi": "InChI=1S/C20H23N3O5S/c1-4-26-9-10-27-20(24)17(12-21)19(29-3)22-13-16-11-18(23-28-16)14-5-7-15(25-2)8-6-14/h5-8,11,22H,4,9-10,13H2,1-3H3/b19-17+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(c1)c2ccc(OC)cc2)\\SC)\\C#N"}, {"compound_id": 3427668, "pref_name": "2-(4-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "WWABSSMRPUCUEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N4O2/c1-32-26-10-5-4-9-25(26)31-18-16-30(17-19-31)15-6-20-33-22-13-11-21(12-14-22)27-28-23-7-2-3-8-24(23)29-27/h2-5,7-14H,6,15-20H2,1H3,(H,28,29)", "smiles": "COc1ccccc1N2CCN(CCCOc3ccc(cc3)c4nc5ccccc5[nH]4)CC2"}, {"compound_id": 3242474, "pref_name": "2-BROMO-9H-FLUORENE", "inchikey": "FXSCJZNMWILAJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Br/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2", "smiles": "C1C2=CC=CC=C2C3=C1C=C(C=C3)Br"}, {"compound_id": 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"CCN(CC)c1ccc2C=C(\\C=C\\3/CNC\\C(=C/C4=Cc5ccc(cc5OC4=O)N(CC)CC)\\C3=O)C(=O)Oc2c1"}, {"compound_id": 3428985, "pref_name": "SANTIN", "inchikey": "DWZAJFZEYZIHPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3", "smiles": "COC1=C(Oc2cc(O)c(OC)c(O)c2C1=O)c3ccc(OC)cc3"}, {"compound_id": 3260536, "pref_name": "DIETHYL [(DIETHYLAMINO)METHYL]PHOSPHONATE", "inchikey": "GMMMKWMWVWJBNW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H22NO3P/c1-5-10(6-2)9-14(11,12-7-3)13-8-4/h5-9H2,1-4H3", "smiles": "O=P(OCC)(OCC)CN(CC)CC"}, {"compound_id": 3456906, "pref_name": "(E)-(1-METHYL-1H-IMIDAZOL-2-YL)(2-(M-TOLYLOXYMETHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "BPWRPTQUZXJYIV-ZBJSNUHESA-N", "inchi": "InChI=1S/C20H21N3O2/c1-15-7-6-9-17(13-15)25-14-16-8-4-5-10-18(16)19(22-24-3)20-21-11-12-23(20)2/h4-13H,14H2,1-3H3/b22-19+", "smiles": "CO\\N=C(/c1ccccc1COc2cccc(C)c2)\\c3nccn3C"}, {"compound_id": 3262368, "pref_name": 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{"compound_id": 3235017, "pref_name": "SR 95191", "inchikey": "KRNDIPHOJLIHRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N5O/c18-13-15-12-16(14-4-2-1-3-5-14)20-21-17(15)19-6-7-22-8-10-23-11-9-22/h1-5,12H,6-11H2,(H,19,21)", "smiles": "N#Cc1cc(nnc1NCCN2CCOCC2)c3ccccc3"}, {"compound_id": 3222505, "pref_name": "AMFETAMINIL", "inchikey": "NFHVTCJKAHYEQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3", "smiles": "CC(Cc1ccccc1)NC(C#N)c1ccccc1"}, {"compound_id": 3259659, "pref_name": "2-[(4-CHLOROPHENYL)AZO]-1H-IMIDAZOLE", "inchikey": "MLYDUQPPEMTRAU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7ClN4/c10-7-1-3-8(4-2-7)13-14-9-11-5-6-12-9/h1-6H,(H,11,12)", "smiles": "Clc1ccc(cc1)N=Nc2nccn2"}, {"compound_id": 3431165, "pref_name": "SIAMENOL", "inchikey": "BBPNJGRZPSCZBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO/c1-11(2)4-6-13-9-15-14-8-12(3)5-7-16(14)19-17(15)10-18(13)20/h4-5,7-10,19-20H,6H2,1-3H3", "smiles": 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"InChI=1S/C17H12N4O7S/c22-15-14(18-17(29)19-15)5-9-1-3-13(4-2-9)28-16(23)10-6-11(20(24)25)8-12(7-10)21(26)27/h1-4,6-8,14H,5H2,(H2,18,19,22,29)", "smiles": "[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3457037, "pref_name": "MACROLACTIN B", "inchikey": "NDMBRILKNZCXKI-MEJHGUQASA-N", "inchi": "InChI=1S/C30H44O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h2,4-6,8-12,14,16,18,21-25,27-33,35-37H,3,7,13,15,17,19-20H2,1H3/b4-2+,9-5-,11-6+,14-8+,16-10+,18-12-/t21-,22+,23+,24-,25+,27+,28-,29+,30+/m1/s1", "smiles": "C[C@@H]1CCC\\C=C\\C=C\\[C@H](O)C[C@@H](O)C\\C=C/C=C/[C@H](C\\C=C\\C=C/C(=O)O1)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O"}, {"compound_id": 2123384, "pref_name": "CEPHRADINE", "inchikey": "RDLPVSKMFDYCOR-UEKVPHQBSA-N", "inchi": 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"InChI=1S/C38H67NO14/c1-14-26-38(10,46)31(43)21(4)28(41)19(2)16-37(9,48-13)33(53-35-29(42)25(39(11)18-40)15-20(3)49-35)22(5)30(23(6)34(45)51-26)52-27-17-36(8,47-12)32(44)24(7)50-27/h18-27,29-33,35,42-44,46H,14-17H2,1-13H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C=O)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC"}, {"compound_id": 3197007, "pref_name": "M-CRESOL", "inchikey": "RLSSMJSEOOYNOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3", "smiles": "Oc(cccc1C)c1"}, {"compound_id": 3441326, "pref_name": "N-(4-CHLOROPHENYLCARBAMOYL)-2-OXOCYCLOHEXANE-1-SULFONAMIDE", "inchikey": "CUADIWHLTSIECY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN2O4S/c14-9-5-7-10(8-6-9)15-13(18)16-21(19,20)12-4-2-1-3-11(12)17/h5-8,12H,1-4H2,(H2,15,16,18)", "smiles": "Clc1ccc(NC(=O)NS(=O)(=O)C2CCCCC2=O)cc1"}, {"compound_id": 3451029, "pref_name": "3-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(2-CHLOROPHENYL)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "CQTOCJCWDUWRKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN6S/c17-11-6-2-1-5-10(11)15-21-22-16(23(15)18)24-9-14-19-12-7-3-4-8-13(12)20-14/h1-8H,9,18H2,(H,19,20)", "smiles": "Nn1c(SCc2nc3ccccc3[nH]2)nnc1c4ccccc4Cl"}, {"compound_id": 3260113, "pref_name": "5,9-DIMETHYL-8-DECEN-4-OL", "inchikey": "WALJOKOFEWERTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c1-5-7-12(13)11(4)9-6-8-10(2)3/h8,11-13H,5-7,9H2,1-4H3", "smiles": "OC(CCC)C(C)CCC=C(C)C"}, {"compound_id": 3213123, "pref_name": "2-ISOPROPYL-2-METHYLPROPANE-1,3-DIOL", "inchikey": "NJHQOQAEEYIWOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O2/c1-6(2)7(3,4-8)5-9/h6,8-9H,4-5H2,1-3H3", "smiles": "CC(C)C(C)(CO)CO"}, {"compound_id": 2127394, "pref_name": "MK-0777", "inchikey": "QKIWQBLNTSQOLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3", "smiles": "CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C"}, {"compound_id": 3234769, "pref_name": "1-(2-AMINOETHYL)-2-METHOXY-2,4-DIMETHYL-1-AZA-2-SILACYCLOPENTANE", "inchikey": "LQYCLWLZOFYFOY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H20N2OSi/c1-8-6-10(5-4-9)12(3,7-8)11-2/h8H,4-7,9H2,1-3H3", "smiles": "O(C)[Si]1(N(CCN)CC(C)C1)C"}, {"compound_id": 3234250, "pref_name": "OXYCLOZANIDE", "inchikey": "JYWIYHUXVMAGLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22)", "smiles": "C1=C(C=C(C(=C1Cl)O)NC(=O)C2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl"}, {"compound_id": 3244208, "pref_name": "3,4,4'-TRIBROMOBIPHENYL", "inchikey": "BYQYWRHKDIPDTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3/c13-10-4-1-8(2-5-10)9-3-6-11(14)12(15)7-9/h1-7H", "smiles": "BrC1=CC=C(C=C1)C1=CC=C(Br)C(Br)=C1"}, {"compound_id": 3241047, "pref_name": "2-NITRO-P-XYLENE-ALPHA,ALPHA'-DIOL", "inchikey": "KWVHOBYJXDKIPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO4/c10-4-6-1-2-7(5-11)8(3-6)9(12)13/h1-3,10-11H,4-5H2", "smiles": "OCc1cc(c(CO)cc1)[N+](=O)[O-]"}, {"compound_id": 3226564, "pref_name": "3-(5-CHLOROBENZOXAZOL-2-YL)-7-(DIETHYLAMINO)-2-OXO-2H-1-BENZOPYRAN-4-CARBONITRILE", "inchikey": "AMMKISDXNUDHFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClN3O3/c1-3-25(4-2)13-6-7-14-15(11-23)19(21(26)28-18(14)10-13)20-24-16-9-12(22)5-8-17(16)27-20/h5-10H,3-4H2,1-2H3", "smiles": "CCN(CC)c1cc2c(cc1)c(C#N)c(c1nc3c(o1)ccc(Cl)c3)c(=O)o2"}, {"compound_id": 3214733, "pref_name": "N-[(BENZYLOXY)CARBONYL]-3-PHENYL-L-ALANYL-N5-CARBAMOYL-N-(P-NITROPHENYL)-L-ORNITHINAMIDE", "inchikey": "PIJMMJTUSDGPSK-DQEYMECFSA-N", "inchi": "InChI=1/C29H32N6O7/c30-28(38)31-17-7-12-24(26(36)32-22-13-15-23(16-14-22)35(40)41)33-27(37)25(18-20-8-3-1-4-9-20)34-29(39)42-19-21-10-5-2-6-11-21/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,32,36)(H,33,37)(H,34,39)(H3,30,31,38)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])CCCNC(=O)N)CC=3C=CC=CC3"}, {"compound_id": 3257711, "pref_name": "4'-BROMOVALEROPHENONE", "inchikey": "STYJKBMRWQQJIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13BrO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3", "smiles": "CCCCC(=O)c1ccc(Br)cc1"}, {"compound_id": 3231613, "pref_name": "POTASSIUM 1-AMINO-4-[[3-[[(2-CHLORO-1-OXOALLYL)AMINO]METHYL]-2,4,6-TRIMETHYLPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "SLQOGIMLZHEANK-UHFFFAOYSA-M", "inchi": "InChI=1/C27H24ClN3O6S.K/c1-12-9-13(2)24(14(3)18(12)11-30-27(34)15(4)28)31-19-10-20(38(35,36)37)23(29)22-21(19)25(32)16-7-5-6-8-17(16)26(22)33;/h5-10,31H,4,11,29H2,1-3H3,(H,30,34)(H,35,36,37);/q;+1/p-1", "smiles": "[K+].O=C(NCC=1C(=CC(=C(NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])C1C)C)C)C(Cl)=C"}, {"compound_id": 3216311, "pref_name": "ACETAMIDE, N,N'-(9,10-DIHYDRO-4,8-DINITRO-9,10-DIOXO-1,5-ANTHRACENEDIYL)BIS-", "inchikey": "MTDCGWVJCYAZBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4O8/c1-7(23)19-9-3-5-11(21(27)28)15-13(9)17(25)16-12(22(29)30)6-4-10(20-8(2)24)14(16)18(15)26/h3-6H,1-2H3,(H,19,23)(H,20,24)", "smiles": "CC(=O)Nc1ccc(c2c1C(=O)c1c(ccc(NC(=O)C)c1C2=O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3199095, "pref_name": "6-PHENYLPYRIDAZIN-3(2H)-ONE", "inchikey": "IJUIPRDMWWBTTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)", "smiles": "O=c1[nH]nc(cc1)c1ccccc1"}, {"compound_id": 3246612, "pref_name": "DL-HOMOCYSTEIC ACID", "inchikey": "VBOQYPQEPHKASR-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)", "smiles": "O=C(O)C(N)CCS(=O)(=O)O"}, {"compound_id": 3245703, "pref_name": "THYROXINE GLUCURONIDE", "inchikey": "RGHRJBIKIYUHEV-SGPDEFQSSA-N", "inchi": "InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21?/m0/s1", "smiles": "c1c(cc(c(c1I)Oc1cc(c(c(c1)I)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)I)I)C[C@@H](C(=O)O)N"}, {"compound_id": 3212687, "pref_name": "NONADECANE, 1-BROMO-", "inchikey": "GWESGLGUMMNXDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H39Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCBr"}, {"compound_id": 3252676, "pref_name": "OCTADECYL HYDROGEN (R-(R*,R*))-TARTRATE", "inchikey": "DINYUMTWTRUPAS-WOJBJXKFSA-N", "inchi": "InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-22(27)20(24)19(23)21(25)26/h19-20,23-24H,2-18H2,1H3,(H,25,26)/t19-,20-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)O"}, {"compound_id": 3244652, "pref_name": "N-(3-ALLYL-4-HYDROXYPHENYL)ACETAMIDE", "inchikey": "GXJRGWXLIYRAHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2/c1-3-4-9-7-10(12-8(2)13)5-6-11(9)14/h3,5-7,14H,1,4H2,2H3,(H,12,13)", "smiles": "CC(=O)Nc1cc(CC=C)c(O)cc1"}, {"compound_id": 2126965, "pref_name": "ICOTINIB", "inchikey": "QQLKULDARVNMAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)", "smiles": "C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1"}, {"compound_id": 3200129, "pref_name": "MOCIPRAZINE", "inchikey": "UWDDRCRFIZGSCD-UHFFFAOYSA-N", "inchi": "InChI=1/C22H32N2O3/c1-3-22(11-7-4-8-12-22)27-18-19(25)17-23-13-15-24(16-14-23)20-9-5-6-10-21(20)26-2/h1,5-6,9-10,19,25H,4,7-8,11-18H2,2H3", "smiles": "C#CC1(OCC(O)CN2CCN(C=3C=CC=CC3OC)CC2)CCCCC1"}, {"compound_id": 3241631, "pref_name": "2-CHLORO-6-NITRO-P-TOLUIDINE", "inchikey": "UGXUJYWOKLTNET-UHFFFAOYSA-N", "inchi": 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{"compound_id": 3241569, "pref_name": "S-(ACETAMIDOMETHYL)-N-(TERT-BUTOXYCARBONYL)-L-CYSTEINE", "inchikey": "HLCTYBOTPCIHTG-QMMMGPOBSA-N", "inchi": "InChI=1S/C11H20N2O5S/c1-7(14)12-6-19-5-8(9(15)16)13-10(17)18-11(2,3)4/h8H,5-6H2,1-4H3,(H,12,14)(H,13,17)(H,15,16)/t8-/m0/s1", "smiles": "CC(=O)NCSC[C@H](NC(=O)OC(C)(C)C)C(=O)O"}, {"compound_id": 3221392, "pref_name": "2-METHYLHEPTADECYL ACRYLATE", "inchikey": "AUXKWRBBFHSBHH-UHFFFAOYSA-N", "inchi": "InChI=1/C21H40O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(3)19-23-21(22)5-2/h5,20H,2,4,6-19H2,1,3H3", "smiles": "O=C(OCC(C)CCCCCCCCCCCCCCC)C=C"}, {"compound_id": 3211330, "pref_name": "COLISTIN", "inchikey": "YKQOSKADJPQZHB-QNPLFGSASA-N", "inchi": "InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t29?,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1", "smiles": "CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O"}, {"compound_id": 2124151, "pref_name": "HALOPERIDOL DECANOATE", "inchikey": "GUTXTARXLVFHDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3", "smiles": "CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1"}, {"compound_id": 3262181, "pref_name": "TRANS-4-[3-(4-FLUOROPHENYL)-2,3-DIHYDRO-6-(TRIFLUOROMETHYL)-1H-INDEN-1-YL]PIPERAZINE-1-ETHANOL DIHYDROCHLORIDE", "inchikey": "BUCOJINYCJKMRH-UHFFFAOYSA-N", "inchi": "InChI=1/C22H24F4N2O.2ClH/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)20-13-16(22(24,25)26)3-6-18(19)20;;/h1-6,13,19,21,29H,7-12,14H2;2*1H", "smiles": "Cl.Cl.FC1=CC=C(C=C1)C2C3=CC=C(C=C3C(N4CCN(CCO)CC4)C2)C(F)(F)F"}, {"compound_id": 3215190, "pref_name": "(Z)-O-METHOXYCINNAMIC ACID", "inchikey": "FEGVSPGUHMGGBO-SREVYHEPSA-N", "inchi": "InChI=1/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)", "smiles": "COc1ccccc1C=C/C(=O)O"}, {"compound_id": 3251175, "pref_name": "1,3-BENZENEDIOL, 4-(2-PYRIDINYLAZO)-", "inchikey": "RJNYNDHYSJRRDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N3O2/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11/h1-7,16H,(H,12,14)/b13-9-", "smiles": "OC1=CC(=O)C=C/C/1=N/Nc1ccccn1"}, {"compound_id": 3237561, "pref_name": "2-AMINO-1-(2-CHLOROPHENYL)ETHAN-1-ONE HYDROCHLORIDE", "inchikey": "FVHPEPDZZJAMAE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8ClNO.ClH/c9-7-4-2-1-3-6(7)8(11)5-10;/h1-4H,5,10H2;1H", "smiles": "Cl.O=C(C=1C=CC=CC1Cl)CN"}, {"compound_id": 3220500, "pref_name": "C4-SPC", "inchikey": "MRXFSOHFNUZITK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O5S/c1-7(6-10(11)12)8-2-4-9(5-3-8)16(13,14)15/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14,15)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CC(=O)O)C"}, {"compound_id": 3459714, "pref_name": "N'-(3-CHLOROBENZYLIDENE)-2-(METHYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "LBYLQYNYKAFLHP-GIJQJNRQSA-N", "inchi": "InChI=1S/C14H13ClN4O/c1-16-13-12(6-3-7-17-13)14(20)19-18-9-10-4-2-5-11(15)8-10/h2-9H,1H3,(H,16,17)(H,19,20)/b18-9+", "smiles": "CNc1ncccc1C(=O)N\\N=C\\c2cccc(Cl)c2"}, {"compound_id": 3431238, "pref_name": "2-(4-(METHYLSULFONYL)PHENYL)-3-P-TOLYL-1H-INDOLE", "inchikey": "SVICXEVBBOHCKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO2S/c1-15-7-9-16(10-8-15)21-19-5-3-4-6-20(19)23-22(21)17-11-13-18(14-12-17)26(2,24)25/h3-14,23H,1-2H3", "smiles": "Cc1ccc(cc1)c2c([nH]c3ccccc23)c4ccc(cc4)S(=O)(=O)C"}, {"compound_id": 3228516, "pref_name": "THIOUREA S,S-DIOXIDE", "inchikey": "KDZCMNKCNXVTIK-UHFFFAOYSA-N", "inchi": "InChI=1/CH4N2O2S/c2-1(3)6(4)5/h2-3H2", "smiles": "O=S(=O)=C(N)N"}, {"compound_id": 3444133, "pref_name": "2,5-DIMETHOXY-3-(PENTADEC-10-ENYL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "RHMRJVIUKBJDDR-BQYQJAHWSA-N", "inchi": "InChI=1S/C23H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)21(26-2)18-20(24)23(19)27-3/h7-8,18H,4-6,9-17H2,1-3H3/b8-7+", "smiles": "CCCC\\C=C\\CCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O"}, {"compound_id": 3235892, "pref_name": "BENZENAMINE, N,N-DIETHYL-3-METHYL-4-[[4-[(4-NITROPHENYL)AZO]-1-NAPHTHALENYL]AZO]-", "inchikey": "DZQBPRXAQZNPHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N6O2/c1-4-32(5-2)22-14-15-25(19(3)18-22)29-31-27-17-16-26(23-8-6-7-9-24(23)27)30-28-20-10-12-21(13-11-20)33(34)35/h6-18H,4-5H2,1-3H3/b30-28+,31-29?", "smiles": "CCN(CC)c1ccc(N=Nc2c3ccccc3c(cc2)N=Nc2ccc(cc2)[N+](=O)[O-])c(C)c1"}, {"compound_id": 3209069, "pref_name": "4,11-DIAMINO-2-BUTYL-1H-NAPHTH(2,3-F)ISOINDOLE-1,3,5,10(2H)-TETRONE", "inchikey": "UGXWOQHRUHXYIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3O4/c1-2-3-8-23-19(26)13-14(20(23)27)16(22)12-11(15(13)21)17(24)9-6-4-5-7-10(9)18(12)25/h4-7H,2-3,8,21-22H2,1H3", "smiles": "CCCCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1ccccc1c3=O"}, {"compound_id": 3228304, "pref_name": "3-TRIFLUOROMETHYLPERFLUORO-2-PENTANONE", "inchikey": "ZCMKVKJEDNRBMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12O/c7-2(5(13,14)15,1(19)3(8,9)10)4(11,12)6(16,17)18", "smiles": "FC(F)(F)C(=O)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F"}, {"compound_id": 3436848, "pref_name": "2-[(Z)-1-PHENYLETHYLIDENE]-N,N-BIS(PHENYLMETHYL)HYDRAZINE-1-CARBOTHIOAMIDE", "inchikey": "REGOSCWJVDRIFP-CLCOLTQESA-N", "inchi": "InChI=1S/C23H23N3S/c1-19(22-15-9-4-10-16-22)24-25-23(27)26(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-16H,17-18H2,1H3,(H,25,27)/b24-19-", "smiles": "C\\C(=N\\NC(=S)N(Cc1ccccc1)Cc2ccccc2)\\c3ccccc3"}, {"compound_id": 3200795, "pref_name": "N-(N'-METHYL-N'-NITROSO(AMINOMETHYL))BENZAMIDE", "inchikey": "ISJYDRMADFXOGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N3O2/c1-12(11-14)7-10-9(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,13)", "smiles": "CN(CNC(=O)c1ccccc1)N=O"}, {"compound_id": 3201142, "pref_name": "14-ETHYL-3,12,13-TRIHYDROXY-6-[3-HYDROXY-4-[HYDROXYMETHYL(METHYL)AMINO]-6-METHYLOXAN-2-YL]OXY-4-(5-HYDROXY-4-METHOXY-4,6-DIMETHYLOXAN-2-YL)OXY-7-METHOXY-3,5,7,9,11,13-HEXAMETHYL-OXACYCLOTETRADECANE-2,10-DIONE  (CLARITHROMYCIN MET 8 -779)", "inchikey": "DSKLEUVDRQBYOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H69NO15/c1-14-25-37(9,46)29(43)21(4)27(41)19(2)16-36(8,49-13)31(54-33-28(42)24(39(11)18-40)15-20(3)50-33)22(5)32(38(10,47)34(45)52-25)53-26-17-35(7,48-12)30(44)23(6)51-26/h19-26,28-33,40,42-44,46-47H,14-18H2,1-13H3", "smiles": "O(C3OC(C)CC(C3O)N(C)CO)C1C(CC(C)C(C(C)C(C(C(CC)OC(C(C)(O)C(C1C)OC2OC(C)C(C(C2)(C)OC)O)=O)(C)O)O)=O)(C)OC"}, {"compound_id": 3443745, "pref_name": "2-(2,4-DICHLOROPHENOXY)-N-METHYLETHANAMINE OXALATE", "inchikey": "FXXPSQVWVQHGDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl2NO.C2H2O4/c1-12-4-5-13-9-3-2-7(10)6-8(9)11;3-1(4)2(5)6/h2-3,6,12H,4-5H2,1H3;(H,3,4)(H,5,6)", "smiles": "CNCCOc1ccc(Cl)cc1Cl.OC(=O)C(=O)O"}, {"compound_id": 3440353, "pref_name": "(E)-N-(4-((ETHOXYIMINO)METHYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "ZTSJAEARXOBMGB-KEBDBYFISA-N", "inchi": "InChI=1S/C17H15F2N3O3/c1-2-25-20-10-11-6-8-12(9-7-11)21-17(24)22-16(23)15-13(18)4-3-5-14(15)19/h3-10H,2H2,1H3,(H2,21,22,23,24)/b20-10+", "smiles": "CCO\\N=C\\c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1"}, {"compound_id": 3434393, "pref_name": "FUMIQUINAZOLINE F", "inchikey": "SUVZUTHVKIBYOH-KPZWWZAWSA-N", "inchi": "InChI=1S/C21H18N4O2/c1-12-19-24-17-9-5-3-7-15(17)21(27)25(19)18(20(26)23-12)10-13-11-22-16-8-4-2-6-14(13)16/h2-9,11-12,18,22H,10H2,1H3,(H,23,26)/t12-,18+/m0/s1", "smiles": "C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N4C(=O)c5ccccc5N=C14"}, {"compound_id": 3230471, "pref_name": "PHOSPHORIC ACID, DECYL OCTYL ESTER", "inchikey": "RHDXLWRMKPYIFH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H39O4P/c1-3-5-7-9-11-12-14-16-18-22-23(19,20)21-17-15-13-10-8-6-4-2/h3-18H2,1-2H3,(H,19,20)", "smiles": "O=P(O)(OCCCCCCCC)OCCCCCCCCCC"}, {"compound_id": 3252543, "pref_name": "2-FLUORO-5-NITROPYRIDINE", "inchikey": "XOZAJNLUAODXSP-UHFFFAOYSA-N", "inchi": "InChI=1/C5H3FN2O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H", "smiles": "O=[N+]([O-])C1=CN=C(F)C=C1"}, {"compound_id": 3253664, "pref_name": "1H-BENZIMIDAZOLIUM, 1,2-DIMETHYL-3-(4-SULFOBUTYL)-5-(TRIFLUOROMETHYL)-, INNER SALT", "inchikey": "HLCIRQVUJGLUEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17F3N2O3S/c1-10-18(2)12-6-5-11(14(15,16)17)9-13(12)19(10)7-3-4-8-23(20,21)22/h5-6,9H,3-4,7-8H2,1-2H3", "smiles": "Cn1c(C)[n+](CCCCS(=O)(=O)[O-])c2cc(ccc12)C(F)(F)F"}, {"compound_id": 3236704, "pref_name": "4-HYDROXYESTAZOLAM", "inchikey": "LJIJJCXFWLORDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN4O/c17-11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)19-16(22)15-20-18-9-21(13)15/h1-9,16,22H", "smiles": "c1ccc(cc1)C1=NC(c2nncn2c2ccc(cc12)Cl)O"}, {"compound_id": 3197106, "pref_name": "1,5-NAPHTHALENEDISULFONIC ACID, 4-AMINO-", "inchikey": "PHZVGKMVVKFBCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO6S2/c11-7-4-5-8(18(12,13)14)6-2-1-3-9(10(6)7)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)", "smiles": "Nc1c2c(cccc2S(=O)(=O)O)c(cc1)S(=O)(=O)O"}, {"compound_id": 3253613, "pref_name": "N-TERT-BUTYL-3-METHYLPYRIDINE-2-CARBOXAMIDE", "inchikey": "XYBOIZQGIVYRFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-8-6-5-7-12-9(8)10(14)13-11(2,3)4/h5-7H,1-4H3,(H,13,14)", "smiles": "Cc1cccnc1C(=O)NC(C)(C)C"}, {"compound_id": 3203614, "pref_name": "N,N'-(9,10-DIHYDRO-4,8-DIHYDROXY-9,10-DIOXOANTHRACENE-1,5-DIYL)BIS[4-METHOXYBENZAMIDE]", "inchikey": "CWTAJVLVXTWHMD-UHFFFAOYSA-N", "inchi": "InChI=1/C30H22N2O8/c1-39-17-7-3-15(4-8-17)29(37)31-19-11-13-21(33)25-23(19)27(35)26-22(34)14-12-20(24(26)28(25)36)32-30(38)16-5-9-18(40-2)10-6-16/h3-14,33-34H,1-2H3,(H,31,37)(H,32,38)", "smiles": "O=C(NC1=CC=C(O)C=2C(=O)C=3C(=CC=C(O)C3C(=O)C12)NC(=O)C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5"}, {"compound_id": 3225508, "pref_name": "INDOLE-1-ACETIC ACID, 3-(P-FLUOROBENZOYL)-6-METHOXY-2-METHYL-", "inchikey": "NSNZBVZOKLXXFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16FNO4/c1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-9H,10H2,1-2H3,(H,22,23)", "smiles": "COc1ccc2c(C(=O)c3ccc(F)cc3)c(C)n(CC(O)=O)c2c1"}, {"compound_id": 3195146, "pref_name": "1,3,6-TRIMETHYLURACIL", "inchikey": "GRDXZRWCQWDLPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2/c1-5-4-6(10)9(3)7(11)8(5)2/h4H,1-3H3", "smiles": "Cn1c(C)cc(=O)n(C)c1=O"}, {"compound_id": 3450621, "pref_name": "N-(2-CHLORO-4-NITROPHENYL)-4-METHYLBENZENESULFONAMIDE", "inchikey": "PCQZDTRKWNZEFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O4S/c1-9-2-5-11(6-3-9)21(19,20)15-13-7-4-10(16(17)18)8-12(13)14/h2-8,15H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]"}, {"compound_id": 3440691, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(4-(4-ETHOXYPHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "ZPISJGJKJFXLPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClFN3OS/c1-4-28-15-10-8-14(9-11-15)16-12-29-20(13(16)2)22-25-21(26-27(22)3)19-17(23)6-5-7-18(19)24/h5-12H,4H2,1-3H3", "smiles": "CCOc1ccc(cc1)c2csc(c2C)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3459952, "pref_name": "4-AMINO-N-((3-(3-BROMOPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "FDWLMWABLOZTNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17BrN4O3S/c22-14-4-3-5-16(12-14)26-20(25-19-7-2-1-6-18(19)21(26)27)13-24-30(28,29)17-10-8-15(23)9-11-17/h1-12,24H,13,23H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4cccc(Br)c4"}, {"compound_id": 3452765, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-((E)-BUT-2-ENAMIDO)PROPANETHIOATE", "inchikey": "RHQVCFARGBSYOC-ACISRZNPSA-N", "inchi": "InChI=1S/C22H25NO2S/c1-4-8-21(24)23-17(3)22(25)26-16(2)15-18-11-13-20(14-12-18)19-9-6-5-7-10-19/h4-14,16-17H,15H2,1-3H3,(H,23,24)/b8-4+/t16-,17+/m0/s1", "smiles": "C\\C=C\\C(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(cc1)c2ccccc2"}, {"compound_id": 3448049, "pref_name": "3,6-DIDEOXYBIS[3,6-S-(N,N-DIETHYLDITHIOCARBAMOYL)]-1,2-O-ISOPROPYLIDENE-ALPHA-D-GLUCOFURANOSE", "inchikey": "CDTBELAHBKQOHE-CQJMVSDSSA-N", "inchi": "InChI=1S/C19H34N2O4S4/c1-7-20(8-2)17(26)28-11-12(22)13-15(29-18(27)21(9-3)10-4)14-16(23-13)25-19(5,6)24-14/h12-16,22H,7-11H2,1-6H3/t12-,13+,14+,15-,16+/m0/s1", "smiles": "CCN(CC)C(=S)SC[C@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1SC(=S)N(CC)CC"}, {"compound_id": 3221614, "pref_name": "1H-IMIDAZOLE-4,5-DICARBONITRILE", "inchikey": "XGDRLCRGKUCBQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H2N4/c6-1-4-5(2-7)9-3-8-4/h3H,(H,8,9)", "smiles": "N#Cc1c(nc[nH]1)C#N"}, {"compound_id": 3453516, "pref_name": "(E)-METHYL 4-(3-(((2R,3R)-3-((2S,3S)-3-HYDROXYBUTAN-2-YL)OXIRAN-2-YL)METHYL)PHENYL)-3-METHYLBUT-2-ENOATE", "inchikey": "CSAWTXFZCCPLBA-NRXGNISQSA-N", "inchi": "InChI=1S/C19H26O4/c1-12(9-18(21)22-4)8-15-6-5-7-16(10-15)11-17-19(23-17)13(2)14(3)20/h5-7,9-10,13-14,17,19-20H,8,11H2,1-4H3/b12-9+/t13-,14-,17+,19+/m0/s1", "smiles": "COC(=O)\\C=C(/C)\\Cc1cccc(C[C@H]2O[C@@H]2[C@@H](C)[C@H](C)O)c1"}, {"compound_id": 3249105, "pref_name": "TETRADECANAMIDE, N-[3-(4-MORPHOLINYL)PROPYL]-", "inchikey": "SGMPITCSYKANAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-21(24)22-15-13-16-23-17-19-25-20-18-23/h2-20H2,1H3,(H,22,24)", "smiles": "CCCCCCCCCCCCCC(=O)NCCCN1CCOCC1"}, {"compound_id": 3199038, "pref_name": "2-BUTENOIC ACID, 2,3,4,4,4-PENTACHLORO-, BUTYL ESTER", "inchikey": "XZSVYPVMTCFPMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Cl5O2/c1-2-3-4-15-7(14)5(9)6(10)8(11,12)13/h2-4H2,1H3/b6-5+", "smiles": "CCCCOC(=O)/C(=C(Cl)/C(Cl)(Cl)Cl)/Cl"}, {"compound_id": 3194669, "pref_name": "3,6,9,12-TETRAOXATETRADECANE-1,14-DIYL DIACETATE", "inchikey": "MBGINZGOPMLHQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O8/c1-13(15)21-11-9-19-7-5-17-3-4-18-6-8-20-10-12-22-14(2)16/h3-12H2,1-2H3", "smiles": "CC(=O)OCCOCCOCCOCCOCCOC(=O)C"}, {"compound_id": 3229860, "pref_name": "DISODIUM 1-AMINO-4-[4-[(CHLOROACETYL)AMINO]-3-SULPHONATOANILINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "JNWAORGDZSHRHU-UHFFFAOYSA-L", "inchi": "InChI=1/C22H16ClN3O9S2.2Na/c23-9-17(27)26-13-6-5-10(7-15(13)36(30,31)32)25-14-8-16(37(33,34)35)20(24)19-18(14)21(28)11-3-1-2-4-12(11)22(19)29;;/h1-8,25H,9,24H2,(H,26,27)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(NC(=O)CCl)C(=C4)S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]"}, {"compound_id": 3211810, "pref_name": "TRIMETHYLCUMENE", "inchikey": "CKLMZXZZNILPFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18/c1-8(2)12-10(4)7-6-9(3)11(12)5/h6-8H,1-5H3", "smiles": "CC(C)c1c(C)c(C)ccc1C"}, {"compound_id": 3195709, "pref_name": "2,2-BIS(4-HYDROXYPHENYL)-N-HEPTANE", "inchikey": "XHQYAMKBTLODDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24O2/c1-3-4-5-14-19(2,15-6-10-17(20)11-7-15)16-8-12-18(21)13-9-16/h6-13,20-21H,3-5,14H2,1-2H3", "smiles": "CCCCCC(C)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3215974, "pref_name": "1,2-BENZENEDITHIOL, 4-METHYL-", "inchikey": "NIAAGQAEVGMHPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3", "smiles": "Cc1ccc(S)c(S)c1"}, {"compound_id": 3247889, "pref_name": "OXAZEPAM,\u00c2\u00a0GLUCURONIDE", "inchikey": "FIKQKGFUBZQEBL-IFBJMGMISA-N", "inchi": "InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1", "smiles": "O[C@@H]1[C@@H](O)[C@H](OC2N=C(c3ccccc3)c3cc(Cl)ccc3N=C2O)O[C@@H]([C@H]1O)C(O)=O"}, {"compound_id": 3206605, "pref_name": "5-CHLORO-1,3,3-TRIMETHYL-2-METHYLENEINDOLINE", "inchikey": "VDMXGJJMPKAYQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClN/c1-8-12(2,3)10-7-9(13)5-6-11(10)14(8)4/h5-7H,1H2,2-4H3", "smiles": "CN1C2=C(C=C(Cl)C=C2)C(C)(C)C1=C"}, {"compound_id": 2321933, "pref_name": "BALAPIRAVIR", "inchikey": "VKXWOLCNTHXCLF-DXEZIKHYSA-N", "inchi": "InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1", "smiles": "CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C"}, {"compound_id": 3450588, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(ETHYLSULFONYL)METHYL)PHENYL)-1,1,1-TRIFLUOROMETHANESULFONAMIDE", "inchikey": "OQNDNBLBRDHGBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18F3N3O6S2/c1-4-29(23,24)14(15-20-12(27-2)9-13(21-15)28-3)10-7-5-6-8-11(10)22-30(25,26)16(17,18)19/h5-9,14,22H,4H2,1-3H3", "smiles": "CCS(=O)(=O)C(c1ccccc1NS(=O)(=O)C(F)(F)F)c2nc(OC)cc(OC)n2"}, {"compound_id": 3244832, "pref_name": "CHLORBUFAM", "inchikey": "ULBXWWGWDPVHAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14)", "smiles": "CC(OC(=O)Nc1cccc(Cl)c1)C#C"}, {"compound_id": 3231032, "pref_name": "CARBOXYMETHYL INULIN (CMI)", "inchikey": "JSQZLEYFOOSZPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4O/c1-17-10-18(2)12-21(11-17)15-30-27(32)25-14-23-19(3)6-4-9-24(23)31(25)16-20-7-5-8-22(13-20)26(28)29/h4-14H,15-16H2,1-3H3,(H3,28,29)(H,30,32)", "smiles": "Cc1cccc2c1cc(n2Cc3cccc(c3)C(=N)N)C(=O)NCc4cc(cc(c4)C)C"}, {"compound_id": 3240862, "pref_name": "1,2-BENZISOTHIAZOL-3(2H)-ONE, 2-BUTYL-", "inchikey": "LUYIHWDYPAZCNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3", "smiles": "CCCCn1sc2ccccc2c1=O"}, {"compound_id": 3230294, "pref_name": "3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC ACID", "inchikey": "WMCQWXZMVIETAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)", "smiles": "CCCc1oc(CCC(=O)O)c(C(=O)O)c1C"}, {"compound_id": 3193494, "pref_name": "2,3,3',4,5,5'-HEXACHLOROBIPHENYL", "inchikey": "YZKLGRAIIIGOHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)8-4-9(15)11(17)12(18)10(8)16/h1-4H", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1"}, {"compound_id": 3232652, "pref_name": "CALYSTEGINE B2", "inchikey": "FXFBVZOJVHCEDO-IBISWUOJSA-N", "inchi": "InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1", "smiles": "O[C@H]1[C@H]2CC[C@](O)(N2)[C@@H](O)[C@@H]1O"}, {"compound_id": 3442534, "pref_name": "1-METHYL-3-(4-METHYLCYCLOHEXYL)-1-(((1R,2S)-1-(4-(TRIFLUOROMETHYL)PHENOXY)-1,2,3,4-TETRAHYDRONAPHTHALEN-2-YL)METHYL)UREA", "inchikey": "AFKNBPAVZZUZSO-HAMABDSMSA-N", "inchi": "InChI=1S/C27H33F3N2O2/c1-18-7-13-22(14-8-18)31-26(33)32(2)17-20-10-9-19-5-3-4-6-24(19)25(20)34-23-15-11-21(12-16-23)27(28,29)30/h3-6,11-12,15-16,18,20,22,25H,7-10,13-14,17H2,1-2H3,(H,31,33)/t18?,20-,22?,25+/m0/s1", "smiles": "CC1CCC(CC1)NC(=O)N(C)C[C@@H]2CCc3ccccc3[C@@H]2Oc4ccc(cc4)C(F)(F)F"}, {"compound_id": 3252769, "pref_name": "PROPYL ANTHRANILATE", "inchikey": "QYGHESHPPSSONP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3-6H,2,7,11H2,1H3", "smiles": "CCCOC(=O)c1c(N)cccc1"}, {"compound_id": 3262257, "pref_name": "2-AMINO-N-(2-BROMOETHYL)BENZAMIDE", "inchikey": "NOTMJIDCESLOQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrN2O/c10-5-6-12-9(13)7-3-1-2-4-8(7)11/h1-4H,5-6,11H2,(H,12,13)", "smiles": "Nc1c(cccc1)C(=O)NCCBr"}, {"compound_id": 3244576, "pref_name": "TRIMOPROSTIL", "inchikey": "OOAHNJDZICJECC-MBDHOVDHSA-N", "inchi": "InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-18-17(2)16-20(24)19(18)11-9-7-8-10-12-22(26)27/h7,9,13-14,17-19,21,25H,5-6,8,10-12,15-16H2,1-4H3,(H,26,27)/b9-7+,14-13+/t17-,18?,19-,21+/m0/s1", "smiles": "CCCCC(C)(C)[C@H](O)/C=C/C1[C@@H](C)CC(=O)[C@H]1CC=CCCCC(O)=O"}, {"compound_id": 3243192, "pref_name": "3,3'-DICHLOROBENZIDINE", "inchikey": "HUWXDEQWWKGHRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2", "smiles": "Nc1ccc(cc1Cl)-c1ccc(N)c(Cl)c1"}, {"compound_id": 3460356, "pref_name": "2-(9-ETHYL-9H-CARBAZOL-3-YLAMINO)-2-OXOETHYL 2-METHYLPIPERIDINE-1-CARBODITHIOATE", "inchikey": "YHVDOMVQQVXBJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3OS2/c1-3-25-20-10-5-4-9-18(20)19-14-17(11-12-21(19)25)24-22(27)15-29-23(28)26-13-7-6-8-16(26)2/h4-5,9-12,14,16H,3,6-8,13,15H2,1-2H3,(H,24,27)", "smiles": "CCn1c2ccccc2c3cc(NC(=O)CSC(=S)N4CCCCC4C)ccc13"}, {"compound_id": 3261341, "pref_name": "3-METHYL-5-[1-METHYL-2-(1-METHYLPYRROLIDIN-2-YLIDENE)ETHYLIDENE]RHODANINE", "inchikey": "IYSUEATZWRPJFI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2OS2/c1-8(7-9-5-4-6-13(9)2)10-11(15)14(3)12(16)17-10/h7H,4-6H2,1-3H3", "smiles": "O=C1C(SC(=S)N1C)=C(C=C2N(C)CCC2)C"}, {"compound_id": 3215836, "pref_name": "2-ETHYL-4-OXO-4H-PYRAN-3-YL BUTYRATE", "inchikey": "YVDBHRIILLVEBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-3-5-10(13)15-11-8(12)6-7-14-9(11)4-2/h6-7H,3-5H2,1-2H3", "smiles": "CCCC(=O)Oc1c(CC)occc1=O"}, {"compound_id": 3224323, "pref_name": "3-O-METHYLGALLIC ACID", "inchikey": "KWCCUYSXAYTNKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)", "smiles": "COc1cc(cc(O)c1O)C(=O)O"}, {"compound_id": 3446397, "pref_name": "ETHYL 2-(5-(4-METHYLBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "BIZMMICAXDMOKO-WQLSENKSSA-N", "inchi": "InChI=1S/C15H15NO4S/c1-3-20-13(17)9-16-14(18)12(21-15(16)19)8-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3/b12-8-", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C/c2ccc(C)cc2)\\C1=O"}, {"compound_id": 3243940, "pref_name": "ETHANOL, 2-[2-(2-AZABICYCLO[2.2.1]HEPT-2-YL)ETHOXY]-", "inchikey": "XHCXVEOOEJMFIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO2/c12-4-6-13-5-3-11-8-9-1-2-10(11)7-9/h9-10,12H,1-8H2", "smiles": "OCCOCCN1CC2CCC1C2"}, {"compound_id": 3251838, "pref_name": "2-METHOXYPHENYL LACTATE", "inchikey": "FUSJIKIVYFVQHX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O4/c1-7(11)10(12)14-9-6-4-3-5-8(9)13-2/h3-7,11H,1-2H3", "smiles": "O=C(OC=1C=CC=CC1OC)C(O)C"}, {"compound_id": 3232178, "pref_name": "ETHYL 3-MERCAPTOPROPIONATE", "inchikey": "CJQWLNNCQIHKHP-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3", "smiles": "O=C(OCC)CCS"}, {"compound_id": 3430444, "pref_name": "AILANTHINONE", "inchikey": "GCIFFNDSOLTCAI-ZTCIHUKBSA-N", "inchi": "InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,15-,16-,17-,18-,19-,22-,23-,24+,25-/m1/s1", "smiles": "CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O"}, {"compound_id": 3247879, "pref_name": "N-METHYLNICOTINIUM", "inchikey": "HIOROZIUERMMRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1", "smiles": "CN1CCCC1c2ccc[n+](C)c2"}, {"compound_id": 3195437, "pref_name": "A-[2,3-DIHYDRO-3-[TETRAHYDRO-1,3-BIS(3-METHOXYPROPYL)-2,4,6-TRIOXO-5(2H)-PYRIMIDIN-YLIDENE]-1H-ISOINDOL-1-YLIDENE]-1H-BENZIMIDAZOLE-2-ACETONITRILE", "inchikey": "UVENWRLRGHRWRE-UHFFFAOYSA-N", "inchi": "InChI=1/C29H28N6O5/c1-39-15-7-13-34-27(36)23(28(37)35(29(34)38)14-8-16-40-2)25-19-10-4-3-9-18(19)24(33-25)20(17-30)26-31-21-11-5-6-12-22(21)32-26/h3-6,9-12,33H,7-8,13-16H2,1-2H3,(H,31,32)", "smiles": "N#CC(C1=NC=2C=CC=CC2N1)=C3NC(C=4C=CC=CC43)=C5C(=O)N(C(=O)N(C5=O)CCCOC)CCCOC"}, {"compound_id": 3429403, "pref_name": "DIPROTIN A", "inchikey": "JNTMAZFVYNDPLB-PEDHHIEDSA-N", "inchi": "InChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1", "smiles": "CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O"}, {"compound_id": 3214048, "pref_name": "1-SPIRO[4.5]DEC-7-EN-7-YL-4-PENTEN-1-ONE", "inchikey": "QMMQPXSGXXDYHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O2/c21-20(18-9-5-2-6-10-18)22-19-13-11-17(12-14-19)15-16-7-3-1-4-8-16/h1-14H,15H2", "smiles": "C1=CC=C(C=C1)CC2=CC=C(C=C2)OC(=O)C3=CC=CC=C3"}, {"compound_id": 3194092, "pref_name": "ERGOMETRINE TARTRATE", "inchikey": "VGCBXONYFMDCTE-VSDOXBCFSA-N", "inchi": "InChI=1/C19H23N3O2.C4H6O6/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-1(3(7)8)2(6)4(9)10/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2,5-6H,(H,7,8)(H,9,10)", "smiles": "C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34.OC(C(O)C(=O)O)C(=O)O"}, {"compound_id": 3245266, "pref_name": "ISOPROPYL (3-CHLORO-4-METHOXYPHENYL)CARBAMATE", "inchikey": "DOKXGWJKJLXPHI-UHFFFAOYSA-N", "smiles": "C(Nc1cc(Cl)c(cc1)OC)(=O)OC(C)C"}, {"compound_id": 3230720, "pref_name": "TRIALLYL ISOCYANURATE", "inchikey": "KOMNUTZXSVSERR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2", "smiles": "C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O"}, {"compound_id": 3431276, "pref_name": "1-HYDROXY-3-ETHOXYBENZENE", "inchikey": "VBIKLMJHBGFTPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3", "smiles": "CCOc1cccc(O)c1"}, {"compound_id": 2321166, "pref_name": "PAMAPIMOD", "inchikey": "JYYLVUFNAHSSFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)", "smiles": "Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21"}, {"compound_id": 3233684, "pref_name": "CIPRAFAMIDE", "inchikey": "OZAREULYFHAGNW-WCRBZPEASA-N", "inchi": "InChI=1S/C21H24N2O/c24-18(15-23-13-7-8-14-23)22-21-19(16-9-3-1-4-10-16)20(21)17-11-5-2-6-12-17/h1-6,9-12,19-21H,7-8,13-15H2,(H,22,24)/t19-,20+,21?", "smiles": "O=C(CN1CCCC1)NC2[C@H]([C@H]2c3ccccc3)c4ccccc4"}, {"compound_id": 3459941, "pref_name": "4-AMINO-N-((3-(4-NITROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "OXJPLZVBWIBCCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N5O5S/c22-14-5-11-17(12-6-14)32(30,31)23-13-20-24-19-4-2-1-3-18(19)21(27)25(20)15-7-9-16(10-8-15)26(28)29/h1-12,23H,13,22H2", "smiles": "Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3429513, "pref_name": "(S)-2-(5-(3-(4-(5-ACETYL-4-METHYLTHIAZOL-2-YL)-2-PROPYLPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "XUJUKBDYMUPHEK-NRFANRHFSA-N", "inchi": "InChI=1S/C29H33NO5S/c1-4-6-22-15-23(29-30-18(2)28(36-29)19(3)31)9-12-26(22)35-14-5-13-34-24-10-11-25-20(16-24)7-8-21(25)17-27(32)33/h9-12,15-16,21H,4-8,13-14,17H2,1-3H3,(H,32,33)/t21-/m0/s1", "smiles": "CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(C)c(s4)C(=O)C"}, {"compound_id": 3202006, "pref_name": "SODIUM P-[[5-[(3-ACETAMIDOPHENYL)AZO]-2,4-DIHYDROXYPHENYL]AZO]BENZENESULPHONATE", "inchikey": "ZGQIITAEWAAMKD-UHFFFAOYSA-M", "inchi": "InChI=1/C20H17N5O6S.Na/c1-12(26)21-14-3-2-4-15(9-14)23-25-18-10-17(19(27)11-20(18)28)24-22-13-5-7-16(8-6-13)32(29,30)31;/h2-11,27-28H,1H3,(H,21,26)(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=C(NC=1C=CC=C(N=NC2=CC(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])=C(O)C=C2O)C1)C"}, {"compound_id": 3444577, "pref_name": "(S)-2-AMINO-6-(2-IODOACETAMIDO)HEXANOIC ACID", "inchikey": "PEVDSQTZJOGTKZ-LURJTMIESA-N", "inchi": "InChI=1S/C8H15IN2O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1", "smiles": "N[C@@H](CCCCNC(=O)CI)C(=O)O"}, {"compound_id": 3239434, "pref_name": "ALIMADOL", "inchikey": "QFSWEWNANAHUNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO/c1-3-15-20-16-14-19(21-2,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h3-13,20H,1,14-16H2,2H3", "smiles": "COC(CCNCC=C)(c1ccccc1)c2ccccc2"}, {"compound_id": 3195404, "pref_name": "3-METHYL-3-PROPYLPYRROLIDINE-2,5-DIONE", "inchikey": "VXXGMHKGORIRTK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO2/c1-3-4-8(2)5-6(10)9-7(8)11/h3-5H2,1-2H3,(H,9,10,11)", "smiles": "O=C1NC(=O)C(C)(C1)CCC"}, {"compound_id": 3457180, "pref_name": "5-(METHOXY(2-((5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)METHYL)-3-METHYLISOXAZOLE", "inchikey": "BLBQNSIYCHEUOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F3N2O3/c1-12-9-16(27-24-12)18(25-2)15-6-4-3-5-13(15)11-26-17-8-7-14(10-23-17)19(20,21)22/h3-10,18H,11H2,1-2H3", "smiles": "COC(c1onc(C)c1)c2ccccc2COc3ccc(cn3)C(F)(F)F"}, {"compound_id": 3231557, "pref_name": "5-HYDROXY-6-(GLUTATHION-S-YL)-DICLOFENAC", "inchikey": "YJUAUVMEWPNZGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26Cl2N4O9S/c25-12-8-16(31)22(20(26)21(12)30-14-4-2-1-3-11(14)7-18(33)34)40-10-15(23(37)28-9-19(35)36)29-17(32)6-5-13(27)24(38)39/h1-4,8,13,15,30-31H,5-7,9-10,27H2,(H,28,37)(H,29,32)(H,33,34)(H,35,36)(H,38,39)", "smiles": "NC(CCC(=O)NC(CSc1c(O)cc(Cl)c(Nc2ccccc2CC(O)=O)c1Cl)C(=O)NCC(O)=O)C(O)=O"}, {"compound_id": 3441206, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-N-METHOXYSULFANYL-2,7-DIMETHYL-2,3-DIHYDROBENZOFURAN-6-CARBOHYDRAZIDE", "inchikey": "KDKMRRCLMNGTEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N2O4S/c1-15-11-16(2)13-20(12-15)23(28)26(25(5,6)7)27(32-30-8)24(29)21-10-9-19-14-17(3)31-22(19)18(21)4/h9-13,17H,14H2,1-8H3", "smiles": "COSN(N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)c2ccc3CC(C)Oc3c2C"}, {"compound_id": 3260620, "pref_name": "IPROCLOZIDE [INN:BAN:DCF]", "inchikey": "GGECDTUJZOXAAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15)", "smiles": "CC(C)NNC(=O)COc1ccc(Cl)cc1"}, {"compound_id": 3432758, "pref_name": "(13AS,14S)-2,3,6-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-OL", "inchikey": "VEPWWLXWVFFRLY-WMZHIEFXSA-N", "inchi": "InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)22-18(14)12-24-8-4-5-19(24)23(22)25/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23+/m0/s1", "smiles": "COc1ccc2c3CN4CCC[C@H]4[C@@H](O)c3c5cc(OC)c(OC)cc5c2c1"}, {"compound_id": 3245902, "pref_name": "N-GLYCYL-L-THREONINE", "inchikey": "OLIFSFOFKGKIRH-PVPKANODSA-N", "inchi": "InChI=1/C6H12N2O4/c1-3(9)5(6(11)12)8-4(10)2-7/h3,5,9H,2,7H2,1H3,(H,8,10)(H,11,12)", "smiles": "O=C(O)C(NC(=O)CN)C(O)C"}, {"compound_id": 3229217, "pref_name": "SODIUM 1-AMINO-4-[[3-[[(CHLOROACETYL)AMINO]METHYL]-2,4,6-TRIMETHYLPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "UWJYABMDWCUUTF-UHFFFAOYSA-M", "inchi": "InChI=1/C26H24ClN3O6S.Na/c1-12-8-13(2)24(14(3)17(12)11-29-20(31)10-27)30-18-9-19(37(34,35)36)23(28)22-21(18)25(32)15-6-4-5-7-16(15)26(22)33;/h4-9,30H,10-11,28H2,1-3H3,(H,29,31)(H,34,35,36);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=C(C=C(C(=C4C)CNC(=O)CCl)C)C)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3208593, "pref_name": "SODIUM PICOFOSFATE", "inchikey": "UDOXKBJCUVONJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO8P2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H2,20,21,22)(H2,23,24,25)", "smiles": "[Na+].O[P](O)(=O)Oc1ccc(cc1)C(c2ccc(O[P](O)(O)=O)cc2)c3ccccn3"}, {"compound_id": 3430560, "pref_name": "DIHYDROCONIFERIN", "inchikey": "QFYFLJZBZITPGX-IBEHDNSVSA-N", "inchi": "InChI=1S/C16H24O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h4-5,7,12-21H,2-3,6,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1", "smiles": "COc1cc(CCCO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O"}, {"compound_id": 2126852, "pref_name": "GLECAPREVIR", "inchikey": "MLSQGNCUYAMAHD-ITNVBOSISA-N", "inchi": "InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1", "smiles": "CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O"}, {"compound_id": 3237681, "pref_name": "5,7-DIHYDROXY-4-METHYLCOUMARIN", "inchikey": "QNVWGEJMXOQQPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O4/c1-5-2-9(13)14-8-4-6(11)3-7(12)10(5)8/h2-4,11-12H,1H3", "smiles": "CC1=CC(=O)OC2=CC(=CC(=C12)O)O"}, {"compound_id": 3208426, "pref_name": "OCTOGLYCOL ETHER SULFATE", "inchikey": "GAZVTRDRUQJIGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O14S/c21-1-2-25-3-4-26-5-6-27-7-8-28-9-10-29-11-12-30-13-14-31-15-16-32-17-18-33-19-20-34-35(22,23)24/h21H,1-20H2,(H,22,23,24)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2324189, "pref_name": "PYROPHOSPHORIC ACID", "inchikey": "XPPKVPWEQAFLFU-UHFFFAOYSA-N", "inchi": "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)", "smiles": "O=P(O)(O)OP(=O)(O)O"}, {"compound_id": 3457593, "pref_name": "ACONITANE-8,14-DIOL,20-ETHYL-1,16-DIMETHOXY-4-(METHOXYMETHYL)(1-ALPHA,14-ALPHA,16-BETA)", "inchikey": "BDCURAWBZJMFIK-OCSAYXFJSA-N", "inchi": "InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15-,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1", "smiles": "CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@H](C[C@H]23)C14"}, {"compound_id": 3436265, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(4-NITROPHENYL)UREA", "inchikey": "XGXUFSQHOMIUGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N4O3S/c19-13(15-9-5-7-10(8-6-9)18(20)21)17-14-16-11-3-1-2-4-12(11)22-14/h1-8H,(H2,15,16,17,19)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)Nc2nc3ccccc3s2)cc1"}, {"compound_id": 3213981, "pref_name": "BENZ(A)ANTHRACENE-3,4-DIOL, 7,12-DIMETHYL-", "inchikey": "UOGIXWFTUIUULQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,21-22H,1-2H3", "smiles": "Cc1c2ccccc2c(C)c2c1ccc1c2ccc(c1O)O"}, {"compound_id": 3258006, "pref_name": "4-AMINO-N-[(1-ETHYLPYRROLIDIN-2-YL)METHYL]-5-ETHYLSULFONYL-1,6-DIHYDROXY-2-METHOXYCYCLOHEXA-2,4-DIENE-1-CARBOXAMIDE  (AMISULPRIDE-MET 20 -403)", "inchikey": "KWNDCXIBWZOXNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29N3O6S/c1-4-20-8-6-7-11(20)10-19-16(22)17(23)13(26-3)9-12(18)14(15(17)21)27(24,25)5-2/h9,11,15,21,23H,4-8,10,18H2,1-3H3,(H,19,22)", "smiles": "S(=O)(C1=C(C=C(C(C(NCC2N(CC)CCC2)=O)(O)C1O)OC)N)(CC)=O"}, {"compound_id": 3232675, "pref_name": "DIPENTAERYTHRITOL PENTASTEARATE", "inchikey": "RBZMSAAQBUBBDH-UHFFFAOYSA-N", "inchi": "InChI=1/C100H192O12/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-81-94(102)108-89-99(86-101,90-109-95(103)82-77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2)87-107-88-100(91-110-96(104)83-78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3,92-111-97(105)84-79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)93-112-98(106)85-80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5/h101H,6-93H2,1-5H3", "smiles": "O=C(OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCC)COCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3225588, "pref_name": "PUMAPRAZOLE", "inchikey": "NZQTVUWEPPDOKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O2/c1-12-7-5-8-16(22-19(24)25-4)15(12)11-20-17-9-6-10-23-14(3)13(2)21-18(17)23/h5-10,20H,11H2,1-4H3,(H,22,24)", "smiles": "COC(=O)Nc1cccc(C)c1CNc2cccn3c(C)c(C)nc23"}, {"compound_id": 3427574, "pref_name": "3-(4-((5-(3,5-DIFLUOROPHENYL)-1,2,4-OXADIAZOL-3-YL)METHOXY)PHENYL)-2-ISOPROPOXYPROPANOIC ACID ", "inchikey": "HLFFVADRJBLYLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20F2N2O5/c1-12(2)29-18(21(26)27)7-13-3-5-17(6-4-13)28-11-19-24-20(30-25-19)14-8-15(22)10-16(23)9-14/h3-6,8-10,12,18H,7,11H2,1-2H3,(H,26,27)", "smiles": "CC(C)OC(Cc1ccc(OCc2noc(n2)c3cc(F)cc(F)c3)cc1)C(=O)O"}, {"compound_id": 3236117, "pref_name": "D-(-)-SULBENICILLIN", "inchikey": "JETQIUPBHQNHNZ-NJBDSQKTSA-N", "inchi": "InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11+,14-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)S(=O)(=O)O)C(=O)O)C"}, {"compound_id": 3437351, "pref_name": "4-OXO-1,4-DIHYDRO(4'-METHYL-6'-CHLOROPYRIDO[2,3-H])-3-[N-{(3-CHLORO-2-OXO-4-(2-METHOXY-PHENYL)AZETIDINE-1-YL)AMINO}CARBONYL]QUINOLINE", "inchikey": "OZJKCCIOMYAYLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18Cl2N4O4/c1-11-9-17(25)28-15-8-7-13-20(18(11)15)27-10-14(22(13)31)23(32)29-30-21(19(26)24(30)33)12-5-3-4-6-16(12)34-2/h3-10,19,21H,1-2H3,(H,27,31)(H,29,32)", "smiles": "COc1ccccc1C2C(Cl)C(=O)N2NC(=O)C3=CNc4c(ccc5nc(Cl)cc(C)c45)C3=O"}, {"compound_id": 3200493, "pref_name": "2-[[4-(M-TOLYLAZO)-M-TOLYL]AZO]-P-CRESOL", "inchikey": "ZWGIWBPSFVJJAG-UHFFFAOYSA-N", "inchi": "InChI=1/C21H20N4O/c1-14-5-4-6-17(11-14)22-24-19-9-8-18(13-16(19)3)23-25-20-12-15(2)7-10-21(20)26/h4-13,26H,1-3H3", "smiles": "OC1=CC=C(C=C1N=NC2=CC=C(N=NC3=CC=CC(=C3)C)C(=C2)C)C"}, {"compound_id": 3435985, "pref_name": "1-(3-(5-HYDROXYBENZOFURAN-2-YL)-5-(2-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-(6H-INDOLO[2,3-B]QUINOXALIN-6-YL)ETHANONE", "inchikey": "QZBJHAIQSLEQDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H22N6O5/c40-20-13-14-29-19(15-20)16-30(44-29)25-17-28(21-7-1-6-12-27(21)39(42)43)38(36-25)31(41)18-37-26-11-5-2-8-22(26)32-33(37)35-24-10-4-3-9-23(24)34-32/h1-16,28,40H,17-18H2", "smiles": "Oc1ccc2oc(cc2c1)C3=NN(C(C3)c4ccccc4[N+](=O)[O-])C(=O)Cn5c6ccccc6c7nc8ccccc8nc57"}, {"compound_id": 3256742, "pref_name": "2-METHYLIMIDAZOLE", "inchikey": "LXBGSDVWAMZHDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)", "smiles": "CC1=NC=CN1"}, {"compound_id": 3250370, "pref_name": "5-(3-(DIMETHYLAMINO)PROPYL)-5H-DIBENZO(A,D)CYCLOHEPTEN-5-OL", "inchikey": "VMLRQKQUOMJJAN-UHFFFAOYSA-N", "inchi": 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"Brc1ccc(\\C=N\\c2ccc(cc2)\\N=C\\3/C(=O)N(Cc4ccccc4)c5ccccc35)cc1"}, {"compound_id": 3247980, "pref_name": "URB602", "inchikey": "HHVUFQYJOSFTEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO2/c21-19(22-18-12-5-2-6-13-18)20-17-11-7-10-16(14-17)15-8-3-1-4-9-15/h1,3-4,7-11,14,18H,2,5-6,12-13H2,(H,20,21)", "smiles": "C1CCC(CC1)OC(=O)NC2=CC=CC(=C2)C3=CC=CC=C3"}, {"compound_id": 3428139, "pref_name": "CHAVICOL", "inchikey": "RGIBXDHONMXTLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2", "smiles": "Oc1ccc(CC=C)cc1"}, {"compound_id": 3457539, "pref_name": "4-CHLORO-N-(4-METHYLBENZYL)ANILINE", "inchikey": "NEBOTWDYNFJHNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN/c1-11-2-4-12(5-3-11)10-16-14-8-6-13(15)7-9-14/h2-9,16H,10H2,1H3", "smiles": "Cc1ccc(CNc2ccc(Cl)cc2)cc1"}, {"compound_id": 3250421, "pref_name": "NIFLUMIC ACID MET 29 -409", "inchikey": "KMPQGXYQGZWBIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3O5/c19-18(20,21)10-3-1-4-11(9-10)23-15-12(5-2-8-22-15)16(27)24-13(17(28)29)6-7-14(25)26/h1-9,13H,(H,22,23)(H,24,27)(H,25,26)(H,28,29)", "smiles": "FC(F)(c1cc(Nc2ncccc2C(NC(C=CC(O)=O)C(O)=O)=O)ccc1)F"}, {"compound_id": 3427059, "pref_name": "EUGENOL", "inchikey": "RRAFCDWBNXTKKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3", "smiles": "COc1cc(CC=C)ccc1O"}, {"compound_id": 2320213, "pref_name": "CARBENOXOLONE SODIUM", "inchikey": "BQENDLAVTKRQMS-SBBGFIFASA-L", "inchi": "InChI=1S/C34H50O7.2Na/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6;;/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40);;/q;2*+1/p-2/t21-,23-,24-,27+,30+,31-,32-,33+,34+;;/m0../s1", "smiles": "CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.[Na+].[Na+]"}, {"compound_id": 3426970, "pref_name": 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"JSFCZQSJQXFJDS-QAPCUYQASA-N", "inchi": "InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1", "smiles": "O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12"}, {"compound_id": 3231657, "pref_name": "1,1-DIETHOXYHEXANE", "inchikey": "WNHOMUCDFNTSEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c1-4-7-8-9-10(11-5-2)12-6-3/h10H,4-9H2,1-3H3", "smiles": "CCCCCC(OCC)OCC"}, {"compound_id": 3231040, "pref_name": "DISODIUM 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-4-(M-SULPHONATOANILINO)ANTHRACENE-2-SULPHONATE", "inchikey": "MZXGRPQTHVGYNK-UHFFFAOYSA-L", "inchi": "InChI=1/C20H14N2O8S2.2Na/c21-18-15(32(28,29)30)9-14(22-10-4-3-5-11(8-10)31(25,26)27)16-17(18)20(24)13-7-2-1-6-12(13)19(16)23;;/h1-9,22H,21H2,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=CC(=C4)S(=O)(=O)[O-]"}, {"compound_id": 3215775, "pref_name": "METHYL 3,3-DIMETHYLBICYCLO[2.2.1]HEPTANE-2-PROPIONATE", "inchikey": "NYCUNWVIVVNUNY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-13(2)10-5-4-9(8-10)11(13)6-7-12(14)15-3/h9-11H,4-8H2,1-3H3", "smiles": "O=C(OC)CCC1C2CCC(C2)C1(C)C"}, {"compound_id": 3457996, "pref_name": "4-DIMETHYLAMINE-2'-HYDROXY-4',6'-DIISOPRENYLOXYCHALCONE", "inchikey": "PABUNOSRCAUZTO-FMIVXFBMSA-N", "inchi": "InChI=1S/C26H31NO4/c1-18(2)13-14-30-25-16-22(31-17-19(3)4)15-24(29)26(25)23(28)12-9-20-7-10-21(11-8-20)27(5)6/h7-13,15-17,29H,14H2,1-6H3/b12-9+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2c(O)cc(OC=C(C)C)cc2OCC=C(C)C)cc1"}, {"compound_id": 3452708, "pref_name": "1-(4'-O-BETA-D-GLUCOPYRANOSYLOXY-2'-HYDROXYPHENYL)-3-(3-PYRIDYL)-PROPANE-1,3-DIONE", "inchikey": "WIMXBZRLICGCLX-OUUBHVDSSA-N", "inchi": "InChI=1S/C20H21NO9/c22-9-16-17(26)18(27)19(28)20(30-16)29-11-3-4-12(14(24)6-11)15(25)7-13(23)10-2-1-5-21-8-10/h1-6,8,16-20,22,24,26-28H,7,9H2/t16-,17-,18+,19-,20-/m1/s1", "smiles": "OC[C@H]1O[C@@H](Oc2ccc(C(=O)CC(=O)c3cccnc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3446818, "pref_name": "9BETA-BENZOYLOXY-1ALPHA,2ALPHA,6BETA,8ALPHA,15-PENTAACETOXYDIHYDRO-BETA-AGAROFURAN", "inchikey": "CCSRSDZVOVYVJC-KXYFRWCYSA-N", "inchi": "InChI=1S/C32H40O13/c1-16(33)39-15-22-14-23(40-17(2)34)26(42-19(4)36)31(8)28(44-29(38)21-12-10-9-11-13-21)25(41-18(3)35)24-27(43-20(5)37)32(22,31)45-30(24,6)7/h9-13,22-28H,14-15H2,1-8H3/t22-,23-,24-,25+,26-,27+,28-,31+,32-/m1/s1", "smiles": "CC(=O)OC[C@H]1C[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@]2(C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@@H]4[C@H](OC(=O)C)[C@]12OC4(C)C"}, {"compound_id": 3445948, "pref_name": "3-(2-CHLOROPHENYL)-2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)PROPANOIC ACID", "inchikey": "JLBRMINLIBENFJ-FCKNSCDZSA-N", "inchi": "InChI=1S/C40H58ClNO4/c1-35(2)18-20-40(24-33(44)42-29(34(45)46)22-25-10-8-9-11-28(25)41)21-19-38(6)26(27(40)23-35)12-13-31-37(5)16-15-32(43)36(3,4)30(37)14-17-39(31,38)7/h8-12,27,29-32,43H,13-24H2,1-7H3,(H,42,44)(H,45,46)/t27-,29?,30-,31+,32-,37-,38+,39+,40+/m0/s1", "smiles": "CC1(C)CC[C@]2(CC(=O)NC(Cc3ccccc3Cl)C(=O)O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]2C1"}, {"compound_id": 3442821, "pref_name": "4-ACETYL-2-(3'-NITRO)PHENYL-5-METHYL-1-VINYL-2,3-DIHYDRO-1H-1,2,3-TRIAZOLE", "inchikey": "AMQSLKFTEHXZCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3/c1-4-15-9(2)13(10(3)18)14-16(15)11-6-5-7-12(8-11)17(19)20/h4-8,14H,1H2,2-3H3", "smiles": "CC(=O)C1=C(C)N(C=C)N(N1)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3436989, "pref_name": "2-AMINO-4-(2-(4-BROMOPHENYL)-1H-INDOL-3-YL)-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "UEZGWDQBBCJFJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22BrN3O2/c1-26(2)11-19(31)23-20(12-26)32-25(29)17(13-28)21(23)22-16-5-3-4-6-18(16)30-24(22)14-7-9-15(27)10-8-14/h3-10,21,30H,11-12,29H2,1-2H3", "smiles": "CC1(C)CC2=C(C(C(=C(N)O2)C#N)c3c([nH]c4ccccc34)c5ccc(Br)cc5)C(=O)C1"}, {"compound_id": 3458535, "pref_name": "1-(2-HYDROXYETHOXY)-6-(PHENYLTHIO)-5-PROPYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "JUYMNMOOQZKAKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O4S/c1-2-6-12-13(19)16-15(20)17(21-10-9-18)14(12)22-11-7-4-3-5-8-11/h3-5,7-8,18H,2,6,9-10H2,1H3,(H,16,19,20)", "smiles": "CCCC1=C(Sc2ccccc2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3222809, "pref_name": "P-IODOCUMENE", "inchikey": "PQJOSEVTIKYWLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11I/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3", "smiles": "CC(C)c1ccc(I)cc1"}, {"compound_id": 3242886, "pref_name": "N2-D-GLUCONOYL-L-LYSINE", "inchikey": "YWBDHWNCZICEAK-LOLPMWEVSA-N", "inchi": "InChI=1S/C12H24N2O8/c13-4-2-1-3-6(12(21)22)14-11(20)10(19)9(18)8(17)7(16)5-15/h6-10,15-19H,1-5,13H2,(H,14,20)(H,21,22)/t6-,7+,8+,9-,10+/m0/s1", "smiles": "NCCCC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O"}, {"compound_id": 3437706, "pref_name": "7-CHLORO-4-((4-METHYLPIPERAZIN-1-YL)METHYL)-3,4-DIHYDROBENZO[B]OXEPIN-5(2H)-ONE", "inchikey": "XQFJTDZAUOPVDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN2O2/c1-18-5-7-19(8-6-18)11-12-4-9-21-15-3-2-13(17)10-14(15)16(12)20/h2-3,10,12H,4-9,11H2,1H3", "smiles": "CN1CCN(CC2CCOc3ccc(Cl)cc3C2=O)CC1"}, {"compound_id": 3453273, "pref_name": "N,N,2-TRIMETHYL-1,3-DITHIAN-5-AMINE", "inchikey": "LXSGDMAPCMBGQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NS2/c1-6-9-4-7(5-10-6)8(2)3/h6-7H,4-5H2,1-3H3", "smiles": "CC1SCC(CS1)N(C)C"}, {"compound_id": 3254715, "pref_name": "BUTYL HYDROGEN CYCLOHEXANE-1,2-DICARBOXYLATE", "inchikey": "VRHUZZLSVQTROS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h9-10H,2-8H2,1H3,(H,13,14)", "smiles": "O=C(O)C1CCCCC1C(=O)OCCCC"}, {"compound_id": 3442668, "pref_name": "(E)-1-(6-HYDROXYBENZOFURAN-5-YL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "FWDWJSXLMWMYRY-ZZXKWVIFSA-N", "inchi": "InChI=1S/C17H12O4/c18-13-4-1-11(2-5-13)3-6-15(19)14-9-12-7-8-21-17(12)10-16(14)20/h1-10,18,20H/b6-3+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2cc3ccoc3cc2O)cc1"}, {"compound_id": 3450509, "pref_name": "3-(BROMOMETHYL)-7-(2-CHLOROPHENYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOLE", "inchikey": "LFIRIMSXXBPYTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrClNO2/c14-7-11-9-5-6-17-13(12(9)16-18-11)8-3-1-2-4-10(8)15/h1-4,13H,5-7H2", "smiles": "Clc1ccccc1C2OCCc3c(CBr)onc23"}, {"compound_id": 3198252, "pref_name": "TETRASODIUM P,P'-[VINYLENEBIS[(3-SULPHONATO-P-PHENYLENE)-ONN-AZOXY-P-PHENYLENEAZO]]DIBENZOATE", "inchikey": "NTBRCFIMSIDZAG-OWOJBTEDSA-P", "inchi": "InChI=1S/C40H28N8O12S2/c49-39(50)27-3-9-29(10-4-27)41-43-31-13-17-33(18-14-31)45-47(53)35-21-7-25(37(23-35)61(55,56)57)1-2-26-8-22-36(24-38(26)62(58,59)60)48(54)46-34-19-15-32(16-20-34)44-42-30-11-5-28(6-12-30)40(51)52/h1-24H,(H4-2,41,42,45,46,49,50,51,52,53,54,55,56,57,58,59,60)/p+2/b2-1+", "smiles": "[Na+].[Na+].[Na+].[Na+].[O-]C(=O)c1ccc(cc1)N=Nc2ccc([N-][N+](=O)c3ccc(C=Cc4ccc(cc4[S]([O-])(=O)=O)[N+](=O)[N-]c5ccc(cc5)N=Nc6ccc(cc6)C([O-])=O)c(c3)[S]([O-])(=O)=O)cc2"}, {"compound_id": 3241375, "pref_name": "METHANONE, PHENYL(2,4,6-TRIMETHYLPHENYL)-", "inchikey": "HPAFOABSQZMTHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O/c1-11-9-12(2)15(13(3)10-11)16(17)14-7-5-4-6-8-14/h4-10H,1-3H3", "smiles": "Cc1cc(C)c(C(=O)c2ccccc2)c(C)c1"}, {"compound_id": 3205426, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36-DODECAOXAHEXATETRACONTAN-1-OL", "inchikey": "XLTPXGAFJOENJG-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2123037, "pref_name": "ARBUTAMINE HYDROCHLORIDE", "inchikey": "ATBUNPBAFFCFKY-FERBBOLQSA-N", "inchi": "InChI=1S/C18H23NO4.ClH/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14;/h4-9,11,18-23H,1-3,10,12H2;1H/t18-;/m0./s1", "smiles": "Cl.Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1"}, {"compound_id": 3218950, "pref_name": "1-METHYL-5-(2H-TETRAZOL-5-YL)-3,6-DIHYDRO-2H-PYRIDINE", "inchikey": "CILLGJGQRHDRLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N5/c1-12-4-2-3-6(5-12)7-8-10-11-9-7/h3H,2,4-5H2,1H3,(H,8,9,10,11)", "smiles": "CN1CCC=C(C1)c1n[nH]nn1"}, {"compound_id": 3447004, "pref_name": "ALLYL 4-(4-(ISONICOTINAMIDO)PHENOXY)PHENYLCARBAMATE", "inchikey": "HVTYDJKLCNLXNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O4/c1-2-15-28-22(27)25-18-5-9-20(10-6-18)29-19-7-3-17(4-8-19)24-21(26)16-11-13-23-14-12-16/h2-14H,1,15H2,(H,24,26)(H,25,27)", "smiles": "C=CCOC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1"}, {"compound_id": 2318869, "pref_name": "FALLYPRIDE", "inchikey": "OABRYNHZQBZDMG-INIZCTEOSA-N", "inchi": "InChI=1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1", "smiles": "C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC"}, {"compound_id": 3212397, "pref_name": "ACETAMIDE, N-(3-AMINO-4-METHYLPHENYL)-", "inchikey": "RBQWGHBZCHFUQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O/c1-6-3-4-8(5-9(6)10)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)", "smiles": "CC(=O)Nc1cc(N)c(C)cc1"}, {"compound_id": 3236378, "pref_name": "1-BENZYLPIPERIDINE-4-CARBALDEHYDE", "inchikey": "SGIBOXBBPQRZDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2", "smiles": "O=CC1CCN(Cc2ccccc2)CC1"}, {"compound_id": 3247053, "pref_name": "1-METHYLPROPANE-1,3-DIYL BIS(3-AMINOBUT-2-ENOATE)", "inchikey": "MDAYOTNXXTVAMM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20N2O4/c1-8(13)6-11(15)17-5-4-10(3)18-12(16)7-9(2)14/h6-7,10H,4-5,13-14H2,1-3H3", "smiles": "O=C(OCCC(OC(=O)C=C(N)C)C)C=C(N)C"}, {"compound_id": 3247106, "pref_name": "ACETIC ACID, (DODECYLTHIO)-", "inchikey": "LZQSKUQISWIZQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16/h2-13H2,1H3,(H,15,16)", "smiles": "CCCCCCCCCCCCSCC(=O)O"}, {"compound_id": 3197613, "pref_name": "BISDEMETHOXYCURCUMIN, 4-O-GLUCURONIDE", "inchikey": "YPAFJYREFRCBIU-QRSXUEDKSA-N", "inchi": "InChI=1S/C25H24O10/c26-16-7-1-14(2-8-16)3-9-17(27)13-18(28)10-4-15-5-11-19(12-6-15)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h1-12,20-23,25-26,29-31H,13H2,(H,32,33)/b9-3+,10-4+/t20-,21-,22+,23-,25+/m0/s1", "smiles": "c1cc(ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 2321753, "pref_name": "CIMETROPIUM", "inchikey": "QVVOZYKELHAIPX-WVHCHWADSA-N", "inchi": "InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1", "smiles": "C[N+]1(CC2CC2)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12"}, {"compound_id": 3453212, "pref_name": "5-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-PROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "QCIJGFAGJSSBLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28N6O2/c1-3-5-10-21-23(25(32)33)22(31(28-21)15-4-2)16-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-26-29-30-27-24/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,32,33)(H,26,27,29,30)", "smiles": "CCCCc1nn(CCC)c(Cc2ccc(cc2)c3ccccc3c4nnn[nH]4)c1C(=O)O"}, {"compound_id": 3197560, "pref_name": "4,4'-METHYLENEBIS(2,6-DIETHYLANILINE)", "inchikey": "NWIVYGKSHSJHEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N2/c1-5-16-10-14(11-17(6-2)20(16)22)9-15-12-18(7-3)21(23)19(8-4)13-15/h10-13H,5-9,22-23H2,1-4H3", "smiles": "CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N"}, {"compound_id": 3447669, "pref_name": "3-(4-CHLOROPHENYL)-5-(PENTAN-3-YLIDENE)OXAZOLIDINE-2,4-DIONE", "inchikey": "NWSRILXJFMVBBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNO3/c1-3-9(4-2)12-13(17)16(14(18)19-12)11-7-5-10(15)6-8-11/h5-8H,3-4H2,1-2H3", "smiles": "CCC(=C1OC(=O)N(C1=O)c2ccc(Cl)cc2)CC"}, {"compound_id": 3194354, "pref_name": "4,4'-CARBONIMIDOYLBIS(N,N-DIETHYLANILINE)", "inchikey": "HPKYMNAXAKNZCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N3/c1-5-23(6-2)19-13-9-17(10-14-19)21(22)18-11-15-20(16-12-18)24(7-3)8-4/h9-16,22H,5-8H2,1-4H3", "smiles": "CCN(CC)c1ccc(cc1)C(=N)c1ccc(cc1)N(CC)CC"}, {"compound_id": 3202173, "pref_name": "3-METHYL-4-AMINOPYRIDINE", "inchikey": "VGJLGPCXUGIXRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)", "smiles": "Cc1cnccc1N"}, {"compound_id": 3435729, "pref_name": "N-[4-(4-CHLOROPHENYL)-THIAZOL-2-YL]-N'-PHENYL-[1,3,4]THIADIAZOLE-2,5-DIAMINE", "inchikey": "HXSJNCAQTGJDEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClN5S2/c18-12-8-6-11(7-9-12)14-10-24-15(20-14)21-17-23-22-16(25-17)19-13-4-2-1-3-5-13/h1-10H,(H,19,22)(H,20,21,23)", "smiles": "Clc1ccc(cc1)c2csc(Nc3nnc(Nc4ccccc4)s3)n2"}, {"compound_id": 3252422, "pref_name": "3-ETHYLPENTANE-2,4-DIONE", "inchikey": "GUARKOVVHJSMRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3", "smiles": "CCC(C(=O)C)C(=O)C"}, {"compound_id": 3233606, "pref_name": "ACRYLIC ACID, 2-(ETHYLTHIO)ETHYL ESTER", "inchikey": "AJJCQYIECZAJBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2S/c1-3-7(8)9-5-6-10-4-2/h3H,1,4-6H2,2H3", "smiles": "CCSCCOC(=O)C=C"}, {"compound_id": 3197787, "pref_name": "CIS-3-METHYL-1-PHENETHYL-4-(PHENYLAMINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "GUBFHFABUBMECE-LAUBAEHRSA-N", "inchi": "InChI=1/C21H27N3O/c1-17-16-24(14-12-18-8-4-2-5-9-18)15-13-21(17,20(22)25)23-19-10-6-3-7-11-19/h2-11,17,23H,12-16H2,1H3,(H2,22,25)", "smiles": "O=C(N)C1(NC=2C=CC=CC2)CCN(CCC=3C=CC=CC3)CC1C"}, {"compound_id": 3257551, "pref_name": "BIS(2-(PERFLUORO-7-METHYLOCTYL)ETHYL) HYDROGEN PHOSPHATE", "inchikey": "HWYXDLNPCZITLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H9F38O4P/c23-5(24,9(29,30)13(37,38)17(45,46)15(41,42)11(33,34)7(27,19(49,50)51)20(52,53)54)1-3-63-65(61,62)64-4-2-6(25,26)10(31,32)14(39,40)18(47,48)16(43,44)12(35,36)8(28,21(55,56)57)22(58,59)60/h1-4H2,(H,61,62)", "smiles": "C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CO[P](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)(O)=O"}, {"compound_id": 3439089, "pref_name": "4-(4-MERCAPTO-PHENYL)-4-AZA-TRICYCLO[5.2.2.0*2,6*]UNDEC-8-ENE-3,5-DIONE", "inchikey": "IBIAKHLCUNGCGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2S/c18-15-13-9-1-2-10(4-3-9)14(13)16(19)17(15)11-5-7-12(20)8-6-11/h1-2,5-10,13-14,20H,3-4H2", "smiles": "Sc1ccc(cc1)N2C(=O)C3C4CCC(C=C4)C3C2=O"}, {"compound_id": 2125469, "pref_name": "TIOCONAZOLE", "inchikey": "QXHHHPZILQDDPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2", "smiles": "Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1"}, {"compound_id": 3222928, "pref_name": "3-(2,3-DIHYDROXYPROPOXY)-2-HYDROXYPROPYL OLEATE", "inchikey": "BKZCZANSHGDPSH-KTKRTIGZSA-N", "inchi": "InChI=1/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3", "smiles": "CCCCCCCCC=C/CCCCCCCC(=O)OCC(O)COCC(O)CO"}, {"compound_id": 3193786, "pref_name": "N-[2-[[4-[3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]PHENYL]SULPHONYL]ETHYL]ACETAMIDE", "inchikey": "OLAWASSCAKHGDM-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20ClN3O3S/c1-14(24)21-11-13-27(25,26)18-8-6-17(7-9-18)23-12-10-19(22-23)15-2-4-16(20)5-3-15/h2-9H,10-13H2,1H3,(H,21,24)", "smiles": "O=C(NCCS(=O)(=O)C1=CC=C(C=C1)N2N=C(C=3C=CC(Cl)=CC3)CC2)C"}, {"compound_id": 3228448, "pref_name": "DIMETHYLAMINE", "inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7N/c1-3-2/h3H,1-2H3", "smiles": "CNC"}, {"compound_id": 3247814, "pref_name": "5-METHOXY-2-METHYLINDOLE", "inchikey": "VSWGLJOQFUMFOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3", "smiles": "COc1cc2c([nH]c(C)c2)cc1"}, {"compound_id": 3218155, "pref_name": "S-BENZYL-N-(BENZYLOXYCARBONYL)-L-CYSTEINYL-L-TYROSYL-L-ISOLEUCYL-L-GLUTAMINYL-L-ASPARAGINYL-S-BENZYL-L-CYSTEINYL-L-PROLYL-L-LEUCYLGLYCINAMIDE", "inchikey": "FVTVNUVEOWTSNK-JCNUAAGLSA-N", "inchi": "InChI=1/C65H86N12O14S2/c1-5-40(4)56(76-60(85)48(31-41-23-25-45(78)26-24-41)71-61(86)50(37-92-35-43-18-11-7-12-19-43)75-65(90)91-34-42-16-9-6-10-17-42)63(88)70-46(27-28-53(66)79)58(83)72-49(32-54(67)80)59(84)74-51(38-93-36-44-20-13-8-14-21-44)64(89)77-29-15-22-52(77)62(87)73-47(30-39(2)3)57(82)69-33-55(68)81/h6-14,16-21,23-26,39-40,46-52,56,78H,5,15,22,27-38H2,1-4H3,(H2,66,79)(H2,67,80)(H2,68,81)(H,69,82)(H,70,88)(H,71,86)(H,72,83)(H,73,87)(H,74,84)(H,75,90)(H,76,85)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)N)CC(C)C)CSCC=3C=CC=CC3)CC(=O)N)CCC(=O)N)C(C)CC)CC4=CC=C(O)C=C4)CSCC=5C=CC=CC5"}, {"compound_id": 3205774, "pref_name": "OXEPANE", "inchikey": "UHHKSVZZTYJVEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2", "smiles": "C1CCCOCC1"}, {"compound_id": 2324133, "pref_name": "NINTEDANIB ESYLATE", "inchikey": "MMMVNAGRWOJNMW-FJBFXRHMSA-N", "inchi": "InChI=1S/C31H33N5O4.C2H6O3S/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38;1-2-6(3,4)5/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38);2H2,1H3,(H,3,4,5)/b29-28-;", "smiles": "CCS(=O)(=O)O.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1"}, {"compound_id": 3215133, "pref_name": "PERILLALDEHYDE", "inchikey": "RUMOYJJNUMEFDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3", "smiles": "CC(=C)C1CCC(=CC1)C=O"}, {"compound_id": 3249844, "pref_name": "1-METHYL-4-(METHYLAMINO)PIPERIDINE", "inchikey": "XRYGCVVVDCEPRL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16N2/c1-8-7-3-5-9(2)6-4-7/h7-8H,3-6H2,1-2H3", "smiles": "N(C)C1CCN(C)CC1"}, {"compound_id": 3206824, "pref_name": "ILEPCIMIDE", "inchikey": "BLPUOQGPBJPXRL-FNORWQNLSA-N", "inchi": "InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+", "smiles": "O=C(/C=C/c1ccc2OCOc2c1)N3CCCCC3"}, {"compound_id": 3260948, "pref_name": "MAGNOLOL", "inchikey": "VVOAZFWZEDHOOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2", "smiles": "C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O"}, {"compound_id": 3235778, "pref_name": "TOLTRAZURIL SULFONE", "inchikey": "VBUNOIXRZNJNAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)", "smiles": "Cc1cc(ccc1Oc1ccc(cc1)S(=O)(=O)C(F)(F)F)-n1c(=O)[nH]c(=O)n(C)c1=O"}, {"compound_id": 3199334, "pref_name": "QUINONOID 7,8-TETRAHYDROBIOPTERIN", "inchikey": "ZHQJVZLJDXWFFX-RPDRRWSUSA-N", "inchi": "InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1", "smiles": "C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=NC(=O)C2=N1)N"}, {"compound_id": 3246921, "pref_name": "1,2,4-BENZENETRICARBOXYLIC ACID, ISODECYL DIISOOCTYL ESTER", "inchikey": "OLJPONGLJSZZMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H58O6/c1-27(2)18-12-8-7-9-15-23-39-33(36)30-21-22-31(34(37)40-24-16-10-13-19-28(3)4)32(26-30)35(38)41-25-17-11-14-20-29(5)6/h21-22,26-29H,7-20,23-25H2,1-6H3", "smiles": "CC(C)CCCCCCCOC(=O)C1=CC(C(=O)OCCCCCC(C)C)=C(C=C1)C(=O)OCCCCCC(C)C"}, {"compound_id": 3261775, "pref_name": "2-HYDROXYETHYL CYCLOHEXANECARBOXYLATE", "inchikey": "HNBNKZUJQWPLIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h8,10H,1-7H2", "smiles": "OCCOC(=O)C1CCCCC1"}, {"compound_id": 3218514, "pref_name": "3,6,7-TRIMETHYLOCT-2-EN-1-YL ACETATE", "inchikey": "XWJCHVWVBIZYBI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-10(2)12(4)7-6-11(3)8-9-15-13(5)14/h8,10,12H,6-7,9H2,1-5H3", "smiles": "O=C(OCC=C(C)CCC(C)C(C)C)C"}, {"compound_id": 3440869, "pref_name": "3-NITRO-N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]-PHTHALAMIC ACID METHYL ESTER", "inchikey": "JKEQUZNHJONSGQ-FNJQCAKCSA-N", "inchi": "InChI=1S/C31H28N2O12/c1-39-22-8-14(9-23(40-2)28(22)41-3)24-16-10-20-21(45-13-44-20)11-17(16)27(18-12-43-31(36)26(18)24)32-29(34)25-15(30(35)42-4)6-5-7-19(25)33(37)38/h5-11,18,24,26-27H,12-13H2,1-4H3,(H,32,34)/t18-,24+,26-,27+/m0/s1", "smiles": "COC(=O)c1cccc(c1C(=O)N[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25)[N+](=O)[O-]"}, {"compound_id": 3448583, "pref_name": "2-OXO-6-PHENETHYL-2H-PYRAN-4-YL 3-(2-FLUOROPHENYL)ACRYLATE", "inchikey": "HUJZHUYARPOZSR-ACCUITESSA-N", "inchi": "InChI=1S/C22H17FO4/c23-20-9-5-4-8-17(20)11-13-21(24)27-19-14-18(26-22(25)15-19)12-10-16-6-2-1-3-7-16/h1-9,11,13-15H,10,12H2/b13-11+", "smiles": "Fc1ccccc1\\C=C\\C(=O)OC2=CC(=O)OC(=C2)CCc3ccccc3"}, {"compound_id": 3454286, "pref_name": "TRIDEMORPH", "inchikey": "YTOPFCCWCSOHFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3", "smiles": "CCCCCCCCCCCCCN1CC(C)OC(C)C1"}, {"compound_id": 3455859, "pref_name": "(E)-2-(2-((6-CHLORO-3-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "SUDRITFXAIEEDV-ZVHZXABRSA-N", "inchi": "InChI=1S/C17H15ClF3N3O3/c1-22-15(25)14(24-26-2)11-6-4-3-5-10(11)9-27-16-12(17(19,20)21)7-8-13(18)23-16/h3-8H,9H2,1-2H3,(H,22,25)/b24-14+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2nc(Cl)ccc2C(F)(F)F"}, {"compound_id": 3253001, "pref_name": "ETHYL 2-HYDROXYHEXANOATE", "inchikey": "MRYSSTRVUMCKKB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O3/c1-3-5-6-7(9)8(10)11-4-2/h7,9H,3-6H2,1-2H3", "smiles": "O=C(OCC)C(O)CCCC"}, {"compound_id": 3259392, "pref_name": "2,5-CYCLOHEXADIEN-1-ONE, 4-[[4-(DIMETHYLAMINO)PHENYL]IMINO]-", "inchikey": "LHGMHYDJNXEEFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O/c1-16(2)13-7-3-11(4-8-13)15-12-5-9-14(17)10-6-12/h3-10H,1-2H3", "smiles": "CN(C)c1ccc(cc1)N=C1C=CC(=O)C=C1"}, {"compound_id": 3257585, "pref_name": "PERFLUOROPROPANESULFONIC ACID (PFPRS)", "inchikey": "XBWQFDNGNOOMDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HF7O3S/c4-1(5,2(6,7)8)3(9,10)14(11,12)13/h(H,11,12,13)", "smiles": "OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3258534, "pref_name": "CHAETOVIRIDIN A", "inchikey": "HWSQVPGTQUYLEQ-CCBHEJLASA-N", "inchi": "InChI=1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12-,13+,23-/m0/s1", "smiles": "CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CO1)C)Cl"}, {"compound_id": 3195707, "pref_name": "2-HYDROXYPHENYL METHYLCARBAMATE", "inchikey": "CEHPRGMPLPBMLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3/c1-9-8(11)12-7-5-3-2-4-6(7)10/h2-5,10H,1H3,(H,9,11)", "smiles": "CNC(=O)Oc1c(O)cccc1"}, {"compound_id": 3428387, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-3-(2-METHYL-THIAZOL-4-YLMETHYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID ", "inchikey": "OAJFTPHVUSXSHM-OYKKKHCWSA-N", "inchi": "InChI=1S/C28H33N5O4S/c1-4-6-8-25-29-15-23(32(25)16-20-9-11-21(12-10-20)27(35)36)14-24-26(34)31(13-7-5-2)28(37)33(24)17-22-18-38-19(3)30-22/h9-12,14-15,18H,4-8,13,16-17H2,1-3H3,(H,35,36)/b24-14-", "smiles": "CCCCN1C(=O)N(Cc2csc(C)n2)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)O)\\C1=O"}, {"compound_id": 3233483, "pref_name": "HEXADECAN-2-OL", "inchikey": "FVDRFBGMOWJEOR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h16-17H,3-15H2,1-2H3", "smiles": "OC(C)CCCCCCCCCCCCCC"}, {"compound_id": 3433691, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-OXO-2-(PROP-1-ENYLAMINO)ACETATE", "inchikey": "YZGQPLXDAHPNES-FARCUNLSSA-N", "inchi": "InChI=1S/C18H12BrClF3N3O3/c1-2-7-25-16(27)17(28)29-9-26-14(10-3-5-11(20)6-4-10)12(8-24)13(19)15(26)18(21,22)23/h2-7H,9H2,1H3,(H,25,27)/b7-2+", "smiles": "C\\C=C\\NC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3460827, "pref_name": "1,1'-(1,3-PHENYLENEBIS(METHYLENE))BIS(3-(4-NITROPHENYL)THIOUREA)", "inchikey": "BQTQVOFLKFIVMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N6O4S2/c29-27(30)19-8-4-17(5-9-19)25-21(33)23-13-15-2-1-3-16(12-15)14-24-22(34)26-18-6-10-20(11-7-18)28(31)32/h1-12H,13-14H2,(H2,23,25,33)(H2,24,26,34)", "smiles": "[O-][N+](=O)c1ccc(NC(=S)NCc2cccc(CNC(=S)Nc3ccc(cc3)[N+](=O)[O-])c2)cc1"}, {"compound_id": 3245411, "pref_name": "4-CARBAMOYL-2,5-DICHLORO-6-CYANOBENZENE-1,3-DISULFONIC ACID", "inchikey": "JOXRNCACMLEFME-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl2N2O7S2/c9-4-2(1-11)6(20(14,15)16)5(10)7(21(17,18)19)3(4)8(12)13/h(H2,12,13)(H,14,15,16)(H,17,18,19)", "smiles": "NC(=O)c1c(Cl)c(C#N)c(c(Cl)c1S(O)(=O)=O)S(O)(=O)=O"}, {"compound_id": 3444031, "pref_name": "(E)-N-(2-HYDROXY-2-PHENYLETHYL)-3-(3-METHOXYPHENYL)ACRYLAMIDE", "inchikey": "RPPXPVGZUULIFA-ZHACJKMWSA-N", "inchi": "InChI=1S/C18H19NO3/c1-22-16-9-5-6-14(12-16)10-11-18(21)19-13-17(20)15-7-3-2-4-8-15/h2-12,17,20H,13H2,1H3,(H,19,21)/b11-10+", "smiles": "COc1cccc(\\C=C\\C(=O)NCC(O)c2ccccc2)c1"}, {"compound_id": 3220674, "pref_name": "\u00df-D-GLUCOSE 1,2,3,4-TETRAACETATE", "inchikey": "FEQXFAYSNRWXDW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H20O10/c1-6(16)20-11-10(5-15)24-14(23-9(4)19)13(22-8(3)18)12(11)21-7(2)17/h10-15H,5H2,1-4H3", "smiles": "O=C(OC1OC(CO)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3220158, "pref_name": "ZINC00389615", "inchikey": "PPIBJOQGAJBQDF-CBAPKCEASA-N", "inchi": "InChI=1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)/t7-,9-/m0/s1", "smiles": "C[C@@H]1NC(=O)O[C@@H]1c2ccccc2"}, {"compound_id": 3232882, "pref_name": "3,4-BIS(4-HYDROXYPHENYL)HEXANE-3,4-DIOL", "inchikey": "MOGCNGHSEICQCE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22O4/c1-3-17(21,13-5-9-15(19)10-6-13)18(22,4-2)14-7-11-16(20)12-8-14/h5-12,19-22H,3-4H2,1-2H3", "smiles": "OC1=CC=C(C=C1)C(O)(CC)C(O)(C2=CC=C(O)C=C2)CC"}, {"compound_id": 3230247, "pref_name": "HEXANOIC ACID, BUTYL ESTER", "inchikey": "RPRPDTXKGSIXMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3", "smiles": "CCCCCC(=O)OCCCC"}, {"compound_id": 3433174, "pref_name": "O,O-DIMETHYL ALPHA-(2,3-DIMETHYLPHENOXYACETOXY)ETHYLPHOSPHONATE", "inchikey": "DMSMMAZPTOKDAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21O6P/c1-10-7-6-8-13(11(10)2)19-9-14(15)20-12(3)21(16,17-4)18-5/h6-8,12H,9H2,1-5H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1cccc(C)c1C"}, {"compound_id": 2322010, "pref_name": "FEPRAZONE", "inchikey": "RBBWCVQDXDFISW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3", "smiles": "CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O"}, {"compound_id": 3237977, "pref_name": "2,2-DIMETHYL-5-(1-METHYLPROPENYL)TETRAHYDROFURAN", "inchikey": "LPEYLSKLVYWOEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3", "smiles": "O1C(C(=CC)C)CCC1(C)C"}, {"compound_id": 3460716, "pref_name": "2-METHYL-3-(4-(3-PHENYL-5-P-TOLYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "FERISOZVCCMMRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H26N4O2/c1-21-12-14-24(15-13-21)30-20-29(23-8-4-3-5-9-23)34-36(30)31(37)25-16-18-26(19-17-25)35-22(2)33-28-11-7-6-10-27(28)32(35)38/h3-19,30H,20H2,1-2H3", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(cc3)C(=O)N4N=C(CC4c5ccc(C)cc5)c6ccccc6"}, {"compound_id": 3432178, "pref_name": "2-AMINO-7,7-DIMETHYL-4-(3-METHYL-THIOPHEN-2-YL)-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE ", "inchikey": "OUDFAJRLRQFLRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O2S/c1-9-4-5-22-15(9)13-10(8-18)16(19)21-12-7-17(2,3)6-11(20)14(12)13/h4-5,13H,6-7,19H2,1-3H3", "smiles": "Cc1ccsc1C2C(=C(N)OC3=C2C(=O)CC(C)(C)C3)C#N"}, {"compound_id": 3252553, "pref_name": "SPARSOMYCIN", "inchikey": "SADHJGAKJOTXTA-HOLAUKSPSA-N", "inchi": "InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9-10,17H,5-7H2,1-2H3,(H,15,18)(H,16,19,20)/t9-,10?,23+/m0/s1", "smiles": "CSC[S@](=O)C[C@H](CO)NC(=O)/C=C/C1=C(C)NC(=O)NC1=O"}, {"compound_id": 3228961, "pref_name": "2-BUTANOL, 1-[[2-(1,1-DIMETHYLETHYL)CYCLOHEXYL]OXY]-", "inchikey": "GQBVHGLNSHPKPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-5-11(15)10-16-13-9-7-6-8-12(13)14(2,3)4/h11-13,15H,5-10H2,1-4H3", "smiles": "CCC(O)COC1CCCCC1C(C)(C)C"}, {"compound_id": 2318847, "pref_name": "DANICOPAN", "inchikey": "PIBARDGJJAGJAJ-NQIIRXRSSA-N", "inchi": "InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1", "smiles": "CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12"}, {"compound_id": 3234725, "pref_name": "M-[4-(2-CYANOETHYL)-4,5-DIHYDRO-5-OXO-3-[4-[(1-OXOOCTADECYL)AMINO]PHENYL]-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "JLUMGSZBJQCCCD-UHFFFAOYSA-N", "inchi": "InChI=1/C36H50N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-34(41)38-30-25-23-29(24-26-30)35-33(21-18-27-37)36(42)40(39-35)31-19-17-20-32(28-31)46(43,44)45/h17,19-20,23-26,28,33H,2-16,18,21-22H2,1H3,(H,38,41)(H,43,44,45)", "smiles": "N#CCCC1C(=O)N(N=C1C=2C=CC(=CC2)NC(=O)CCCCCCCCCCCCCCCCC)C3=CC=CC(=C3)S(=O)(=O)O"}, {"compound_id": 3218961, "pref_name": "3-(2-METHOXYPHENYL)-5-METHOXY-1,3,4-OXADIAZOL-2(3H)-ONE", "inchikey": "LTMQQEMGRMBUSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O4/c1-14-8-6-4-3-5-7(8)12-10(13)16-9(11-12)15-2/h3-6H,1-2H3", "smiles": "COC1=NN(C(=O)O1)c2ccccc2OC"}, {"compound_id": 3245955, "pref_name": "PHENYL 2-THIENYL KETONE", "inchikey": "DWYFUJJWTRPARQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8H", "smiles": "O=C(c1cccs1)c1ccccc1"}, {"compound_id": 3235721, "pref_name": "5-(CHLOROMETHYL)-1,2-DIHYDROACENAPHTHYLENE", "inchikey": "NEEMSAQTCUNZJD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11Cl/c14-8-11-7-6-10-5-4-9-2-1-3-12(11)13(9)10/h1-3,6-7H,4-5,8H2", "smiles": "ClCC1=CC=C2C=3C1=CC=CC3CC2"}, {"compound_id": 3458032, "pref_name": "1-ETHYL-3-{(BIS(2-CHLOROETHYL)AMINO)CARBAMOYL}-1,4-DIHYDROPYRIDINE", "inchikey": "LLZQXAQDDAHQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18Cl2N2O/c1-2-15-7-3-4-11(10-15)12(17)16(8-5-13)9-6-14/h3,7,10H,2,4-6,8-9H2,1H3", "smiles": "CCN1C=CCC(=C1)C(=O)N(CCCl)CCCl"}, {"compound_id": 3454283, "pref_name": "CYANTRANILIPROLE", "inchikey": "DVBUIBGJRQBEDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29)", "smiles": "CNC(=O)c1cc(cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)C#N"}, {"compound_id": 3205096, "pref_name": "PHENAMIDINE", "inchikey": "DMABBVCVVXMJDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4O/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)", "smiles": "NC(=N)C1=CC=C(OC2=CC=C(C=C2)C(N)=N)C=C1"}, {"compound_id": 3228996, "pref_name": "PREGN-5-ENE-3,20-DIONE BIS(ETHYLENE KETAL)", "inchikey": "MNRHZPCIEGLWGK-LEKSSAKUSA-N", "inchi": "InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3214311, "pref_name": "TERT-BUTYL 2-((1H-PYRROLO[2,3-B]PYRIDIN-5-YL)OXY)-4-BROMOBENZOATE", "inchikey": "QTUZSJSEZUZNAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17BrN2O3/c1-18(2,3)24-17(22)14-5-4-12(19)9-15(14)23-13-8-11-6-7-20-16(11)21-10-13/h4-10H,1-3H3,(H,20,21)", "smiles": "CC(C)(C)OC(=O)c1ccc(Br)cc1Oc1cnc2[nH]ccc2c1"}, {"compound_id": 3445474, "pref_name": "QUERCETIN-3-O-RHAMNOSIDE", "inchikey": "OXGUCUVFOIWWQJ-JHPRLSDPSA-N", "inchi": "InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m1/s1", "smiles": "C[C@H]1O[C@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3260298, "pref_name": "2,5-DIMETHOXY-4-ETHYLPHENETHYLAMINE", "inchikey": "VDRGNAMREYBIHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO2/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2/h7-8H,4-6,13H2,1-3H3", "smiles": "CCC1=CC(=C(C=C1OC)CCN)OC"}, {"compound_id": 3247848, "pref_name": "O-ETHYL METHYLPHOSPHONOTHIOATE", "inchikey": "XXNRHOAJIUSMOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9O2PS/c1-3-5-6(2,4)7/h3H2,1-2H3,(H,4,7)", "smiles": "CCO[P](C)(O)=S"}, {"compound_id": 3232324, "pref_name": "9,10-DIDEHYDRO-N-(2-HYDROXYETHYL)-6-METHYLERGOLINE-8BETA-CARBOXAMIDE", "inchikey": "MASOQEHOSJDSMH-MLGOLLRUSA-N", "inchi": "InChI=1S/C18H21N3O2/c1-21-10-12(18(23)19-5-6-22)7-14-13-3-2-4-15-17(13)11(9-20-15)8-16(14)21/h2-4,7,9,12,16,20,22H,5-6,8,10H2,1H3,(H,19,23)/t12-,16+/m0/s1", "smiles": "CN1CC(C=C2C1Cc1c[nH]c3cccc2c13)C(=O)NCCO"}, {"compound_id": 3210809, "pref_name": "SODIUM 3-NITRO-4-[[1-(PHENYLCARBAMOYL)ACETONYL]AZO]BENZENESULPHONATE", "inchikey": "RBRLUNJQBQJIDD-UHFFFAOYSA-M", "inchi": "InChI=1/C16H14N4O7S.Na/c1-10(21)15(16(22)17-11-5-3-2-4-6-11)19-18-13-8-7-12(28(25,26)27)9-14(13)20(23)24;/h2-9,15H,1H3,(H,17,22)(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].CC(=O)C(N=Nc1ccc(cc1[N+]([O-])=O)S([O-])(=O)=O)C(=O)Nc2ccccc2"}, {"compound_id": 3258769, "pref_name": "PYRIDINE-2,6-DICARBALDEHYDE", "inchikey": "PMWXGSWIOOVHEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-5H", "smiles": "O=Cc1cccc(C=O)n1"}, {"compound_id": 3449456, "pref_name": "3,4-DI-(2-CHLOROPYRIDIN-3-YL)FUROXAN", "inchikey": "ULFJFLRYPJMHNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2N4O2/c13-11-7(3-1-5-15-11)9-10(18(19)20-17-9)8-4-2-6-16-12(8)14/h1-6H", "smiles": "[O-][n+]1onc(c2cccnc2Cl)c1c3cccnc3Cl"}, {"compound_id": 3429609, "pref_name": "SINENSETIN", "inchikey": "LKMNXYDUQXAUCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3", "smiles": "COc1ccc(cc1OC)C2=CC(=O)c3c(OC)c(OC)c(OC)cc3O2"}, {"compound_id": 3212836, "pref_name": "6-HYDROXY-3,4-DIHYDRO-2(1H)-QUINOLINONE", "inchikey": "HOSGXJWQVBHGLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h2-3,5,11H,1,4H2,(H,10,12)", "smiles": "Oc1ccc2NC(=O)CCc2c1"}, {"compound_id": 3427679, "pref_name": "2-(4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-2-PHENYLACETIC ACID ", "inchikey": "HECADOVVTBUIIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N7O3/c1-2-3-13-24-31-35(25(27(36)37)21-9-5-4-6-10-21)28(38)34(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)26-29-32-33-30-26/h4-12,14-17,25H,2-3,13,18H2,1H3,(H,36,37)(H,29,30,32,33)", "smiles": "CCCCC1=NN(C(C(=O)O)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3250710, "pref_name": "TETRASODIUM 3-[[5-[[4-CHLORO-6-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXY-6-[(3-SULPHONATOPHENYL)AMINO]NAPHTHALENE-2-SULPHONATE", "inchikey": "AHVQFIVLXIXFPB-UHFFFAOYSA-J", "inchi": "InChI=1/C33H27ClN8O16S5.4Na/c34-31-38-32(36-20-4-1-5-23(14-20)59(44,45)12-11-58-63(55,56)57)40-33(39-31)37-22-9-10-27(61(49,50)51)26(17-22)41-42-29-28(62(52,53)54)13-18-7-8-21(16-25(18)30(29)43)35-19-3-2-6-24(15-19)60(46,47)48;;;;/h1-10,13-17,35,43H,11-12H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,36,37,38,39,40);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC=C(C(N=NC4=C(O)C5=CC(=CC=C5C=C4S(=O)(=O)[O-])NC6=CC=CC(=C6)S(=O)(=O)[O-])=C3)S(=O)(=O)[O-]"}, {"compound_id": 3440716, "pref_name": "5-(4-BROMO-3-CHLORO-5-(4-(TRIFLUOROMETHOXY)PHENYL)THIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "WZKZFIMDRBCIQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10BrCl2F4N3OS/c1-30-19(28-18(29-30)13-11(22)3-2-4-12(13)24)17-15(23)14(21)16(32-17)9-5-7-10(8-6-9)31-20(25,26)27/h2-8H,1H3", "smiles": "Cn1nc(nc1c2sc(c(Br)c2Cl)c3ccc(OC(F)(F)F)cc3)c4c(F)cccc4Cl"}, {"compound_id": 3458552, "pref_name": "1-(BENZYLOXY)-5-METHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "LKNMNBZWTYUKGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3S/c1-13-16(21)19-18(22)20(23-12-14-8-4-2-5-9-14)17(13)24-15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,19,21,22)", "smiles": "CC1=C(Sc2ccccc2)N(OCc3ccccc3)C(=O)NC1=O"}, {"compound_id": 3198126, "pref_name": "(RS)-2-(2-HYDROXY-3-ISOPROPYLAMINOPROPOXY)-4,6-DIMETHYLBENZOPHENONE HYDROCHLORIDE", "inchikey": "QXGWICIUAPRYQT-UHFFFAOYSA-N", "inchi": "InChI=1/C21H27NO3.ClH/c1-14(2)22-12-18(23)13-25-19-11-15(3)10-16(4)20(19)21(24)17-8-6-5-7-9-17;/h5-11,14,18,22-23H,12-13H2,1-4H3;1H", "smiles": "Cl.O=C(C=1C=CC=CC1)C2=C(OCC(O)CNC(C)C)C=C(C=C2C)C"}, {"compound_id": 3431770, "pref_name": "(Z)-(2-(4-(METHYLSULFONYL)PHENYL)HEX-1-ENE-1,1-DIYL)DIBENZENE ", "inchikey": "QQERLQWDENETQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26O2S/c1-3-4-15-24(20-16-18-23(19-17-20)28(2,26)27)25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,16-19H,3-4,15H2,1-2H3", "smiles": "CCCCC(=C(c1ccccc1)c2ccccc2)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3227022, "pref_name": "N-(4-HYDROXY-2-METHYL-5-(1-METHYLETHYL)PHENYL)ACETAMIDE", "inchikey": "XQDPWBPPHDJTSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-7(2)10-6-11(13-9(4)14)8(3)5-12(10)15/h5-7,15H,1-4H3,(H,13,14)", "smiles": "CC(C)c1cc(NC(=O)C)c(C)cc1O"}, {"compound_id": 3244428, "pref_name": "PHOSPHONIC ACID, (3-AMINOPHENYL)-", "inchikey": "MZZQBSHNCYWSTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8NO3P/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)", "smiles": "Nc1cccc(c1)P(=O)(O)O"}, {"compound_id": 3211146, "pref_name": "2-PENTYNE, 1-CHLORO-", "inchikey": "JBKXDMAPOZZDCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7Cl/c1-2-3-4-5-6/h2,5H2,1H3", "smiles": "CCC#CCCl"}, {"compound_id": 3429033, "pref_name": "STICTIC ACID", "inchikey": "SKCUFZLDTAYNBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3", "smiles": "COc1cc(C)c2C(=O)Oc3c(C)c(O)c4C(=O)OC(O)c4c3Oc2c1C=O"}, {"compound_id": 3456838, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-6-ISOPROPOXYBENZOIC ACID", "inchikey": "DPAQTFIEMIQERF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O6/c1-9(2)23-10-6-5-7-11(14(10)15(19)20)24-16-17-12(21-3)8-13(18-16)22-4/h5-9H,1-4H3,(H,19,20)", "smiles": "COc1cc(OC)nc(Oc2cccc(OC(C)C)c2C(=O)O)n1"}, {"compound_id": 3202979, "pref_name": "N-HYDROXY-4-PHOSPHONO-BUTANAMIDE", "inchikey": "AKXSFRVADDCWTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)", "smiles": "O=C(CCCP(=O)(O)O)NO"}, {"compound_id": 3457767, "pref_name": "N-(2-CHLORO-PHENYL)-2-(1H-INDOL-3-YLAZO)-BENZAMIDE", "inchikey": "UVBVSBWMIIFQIV-QPLCGJKRSA-N", "inchi": "InChI=1S/C21H15ClN4O/c22-16-9-3-6-12-19(16)24-21(27)15-8-2-5-11-18(15)25-26-20-13-23-17-10-4-1-7-14(17)20/h1-13,23H,(H,24,27)/b26-25-", "smiles": "Clc1ccccc1NC(=O)c2ccccc2N=Nc3c[nH]c4ccccc34"}, {"compound_id": 3243766, "pref_name": "QUEBRACHAMINE", "inchikey": "FDNDLNFGITWTOZ-LJQANCHMSA-N", "inchi": "InChI=1/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3", "smiles": "C=1C=CC2=C(C1)NC3=C2CCN4CCCC(C4)(CC)CC3"}, {"compound_id": 2123381, "pref_name": "CEPHALOGLYCIN", "inchikey": "FUBBGQLTSCSAON-PBFPGSCMSA-N", "inchi": "InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1", "smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1"}, {"compound_id": 3203365, "pref_name": "BENZO[C]CHRYSENE", "inchikey": "YZWGEMSQAMDWEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14/c1-3-7-18-15(5-1)11-14-21-20(18)13-12-17-10-9-16-6-2-4-8-19(16)22(17)21/h1-14H", "smiles": "c1ccc2c(c1)ccc3c2ccc4ccc5ccccc5c34"}, {"compound_id": 3444618, "pref_name": "(Z)-1-(4-AMMONIUMHYDROCHLORIDE-2-BUTENYL)THYMINE", "inchikey": "KSLPIXXNHHZLGS-OLGQORCHSA-N", "inchi": "InChI=1S/C9H13N3O2.ClH/c1-7-6-12(5-3-2-4-10)9(14)11-8(7)13;/h2-3,6H,4-5,10H2,1H3,(H,11,13,14);1H/b3-2-;", "smiles": "Cl.CC1=CN(C\\C=C/CN)C(=O)NC1=O"}, {"compound_id": 3450036, "pref_name": "N1-(4-ETHOXYBENZOYL)-N2-(2,4-DIHYDROXYTHIOBENZOYL)HYDRAZINE", "inchikey": "LOJBEHUZXBJVMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O4S/c1-2-22-12-6-3-10(4-7-12)15(21)17-18-16(23)13-8-5-11(19)9-14(13)20/h3-9,19-20H,2H2,1H3,(H,17,21)(H,18,23)", "smiles": "CCOc1ccc(cc1)C(=O)NNC(=S)c2ccc(O)cc2O"}, {"compound_id": 3235634, "pref_name": "4-NITROPHENYL BROMOACETATE", "inchikey": "HVNXGOPARVAZNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrNO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2", "smiles": "[O-][N+](=O)c1ccc(OC(=O)CBr)cc1"}, {"compound_id": 3208500, "pref_name": "N-BUTYLNITRITE", "inchikey": "JQJPBYFTQAANLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3", "smiles": "CCCCON=O"}, {"compound_id": 3446555, "pref_name": "3-CHLORO-N-(3-FLUORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "VRHAVHAMGANCQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4ClF7N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)", "smiles": "[O-][N+](=O)c1cc(c(F)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3223637, "pref_name": "BENZOIC ACID, 5-(2,4-DICHLOROPHENOXY)-2-NITRO-", "inchikey": "IUSYSZLVZMUVDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18)", "smiles": "OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O"}, {"compound_id": 3436166, "pref_name": "2-(4-CHLOROPHENYL)-6-((DIMETHYLAMINO)METHYL)-4H-CHROMEN-4-ONE", "inchikey": "KMYNIRNGAJFKTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClNO2/c1-20(2)11-12-3-8-17-15(9-12)16(21)10-18(22-17)13-4-6-14(19)7-5-13/h3-10H,11H2,1-2H3", "smiles": "CN(C)Cc1ccc2OC(=CC(=O)c2c1)c3ccc(Cl)cc3"}, {"compound_id": 3225481, "pref_name": "ETHYL N-[3-CHLORO-4-[(2-CYANO-4-NITROPHENYL)AZO]PHENYL]-N-ETHYL-\u00df-ALANINATE", "inchikey": "JLTWMENELQOLLH-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20ClN5O4/c1-3-25(10-9-20(27)30-4-2)15-5-8-19(17(21)12-15)24-23-18-7-6-16(26(28)29)11-14(18)13-22/h5-8,11-12H,3-4,9-10H2,1-2H3", "smiles": "N#CC1=CC(=CC=C1N=NC2=CC=C(C=C2Cl)N(CC)CCC(=O)OCC)[N+](=O)[O-]"}, {"compound_id": 3240600, "pref_name": "2,3,3-TRIFLUOROACRYLIC ACID", "inchikey": "DVMSVWIURPPRBC-UHFFFAOYSA-N", "inchi": "InChI=1/C3HF3O2/c4-1(2(5)6)3(7)8/h(H,7,8)", "smiles": "O=C(O)C(F)=C(F)F"}, {"compound_id": 3254014, "pref_name": "BENZOIC ACID, 4-METHOXY-, 4-PENTYLPHENYL ESTER", "inchikey": "UISXVYOLBGBYCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O3/c1-3-4-5-6-15-7-11-18(12-8-15)22-19(20)16-9-13-17(21-2)14-10-16/h7-14H,3-6H2,1-2H3", "smiles": "CCCCCc1ccc(OC(=O)c2ccc(OC)cc2)cc1"}, {"compound_id": 3457282, "pref_name": "METHYL(1S,3S)-2,2-DIMETHYL-3-[(E)-2-PHENYLVINYL]CYCLOPROPANE-1-CARBOXYLATE", "inchikey": "VIMNPLWHPFATBD-CCJARXIYSA-N", "inchi": "InChI=1S/C15H18O2/c1-15(2)12(13(15)14(16)17-3)10-9-11-7-5-4-6-8-11/h4-10,12-13H,1-3H3/b10-9+/t12-,13+/m0/s1", "smiles": "COC(=O)[C@H]1[C@H](\\C=C\\c2ccccc2)C1(C)C"}, {"compound_id": 3438156, "pref_name": "10-CHLORO-2-(4-METHOXY-PHENYL)-4,4A,5,6-TETRAHYDRO-2H-7-OXA-1,2-DIAZA-DIBENZO[A,C]CYCLOHEPTEN-3-ONE", "inchikey": "HHJCUNFBSDYKHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClN2O3/c1-24-15-5-3-14(4-6-15)22-18(23)10-12-8-9-25-17-7-2-13(20)11-16(17)19(12)21-22/h2-7,11-12H,8-10H2,1H3", "smiles": "COc1ccc(cc1)N2N=C3C(CCOc4ccc(Cl)cc34)CC2=O"}, {"compound_id": 3195199, "pref_name": "IOTROLAN", "inchikey": "XUHXFSYUBXNTHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)", "smiles": "CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I"}, {"compound_id": 3222065, "pref_name": "4-NONYL-N-(4-NONYLPHENYL)BENZENAMINE", "inchikey": "FCQAFXHLHBGGSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H47N/c1-3-5-7-9-11-13-15-17-27-19-23-29(24-20-27)31-30-25-21-28(22-26-30)18-16-14-12-10-8-6-4-2/h19-26,31H,3-18H2,1-2H3", "smiles": "CCCCCCCCCc1ccc(Nc2ccc(CCCCCCCCC)cc2)cc1"}, {"compound_id": 3231667, "pref_name": "NIGULDIPINE", "inchikey": "SVJMLYUFVDMUHP-XIFFEERXSA-N", "inchi": "InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m0/s1", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1"}, {"compound_id": 3207333, "pref_name": "C10 ALCOHOL, 6 EO, 3 PO", "inchikey": "IFWMTQVJWFHMKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O10/c1-5-6-7-8-9-10-11-12-14-38-26-29(2)40-28-31(4)41-27-30(3)39-25-24-37-23-22-36-21-20-35-19-18-34-17-16-33-15-13-32/h29-32H,5-28H2,1-4H3", "smiles": "CCCCCCCCCCOCC(OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3449243, "pref_name": "6-FLUORO-2-HEXYL-3-METHYLQUINOLIN-4-YL ACETATE", "inchikey": "BOYNGYGDMFOJJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22FNO2/c1-4-5-6-7-8-16-12(2)18(22-13(3)21)15-11-14(19)9-10-17(15)20-16/h9-11H,4-8H2,1-3H3", "smiles": "CCCCCCc1nc2ccc(F)cc2c(OC(=O)C)c1C"}, {"compound_id": 3250113, "pref_name": "N,N'''-DODECANE-1,12-DIYLBIS[1,3,5-TRIAZINE-2,4,6-TRIAMINE]", "inchikey": "DVBLMQVWQDZIIF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34N12/c19-13-25-14(20)28-17(27-13)23-11-9-7-5-3-1-2-4-6-8-10-12-24-18-29-15(21)26-16(22)30-18/h1-12H2,(H5,19,20,23,25,27,28)(H5,21,22,24,26,29,30)", "smiles": "N=1C(=NC(=NC1N)NCCCCCCCCCCCCNC=2N=C(N=C(N2)N)N)N"}, {"compound_id": 3229784, "pref_name": "1,4:3,6-DIANHYDRO-D-GLUCITOL 2-ACETATE", "inchikey": "ASUQMWUAFHPXOG-ULAWRXDQSA-N", "inchi": "InChI=1/C8H12O5/c1-4(9)13-6-3-12-7-5(10)2-11-8(6)7/h5-8,10H,2-3H2,1H3", "smiles": "O=C(OC1COC2C(O)COC12)C"}, {"compound_id": 3201884, "pref_name": "METHYL 1-ACETOXYCYCLOHEXYL KETONE", "inchikey": "GIFAYASOTQVRTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3", "smiles": "CC(=O)OC1(CCCCC1)C(=O)C"}, {"compound_id": 3439877, "pref_name": "2-((4-(4-CHLOROPHENYL)-3-METHYL-1-PHENYL-1HPYRAZOLO[3,4-D]PYRIMIDIN-6-YL)THIO)ACETYL CHLORIDE", "inchikey": "IOKODWSSSPEWAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14Cl2N4OS/c1-12-17-18(13-7-9-14(21)10-8-13)23-20(28-11-16(22)27)24-19(17)26(25-12)15-5-3-2-4-6-15/h2-10H,11H2,1H3", "smiles": "Cc1nn(c2ccccc2)c3nc(SCC(=O)Cl)nc(c4ccc(Cl)cc4)c13"}, {"compound_id": 3215387, "pref_name": "4'-BROMO-4-(4-BROMOPHENYL)BUTYROPHENONE", "inchikey": "XWLXFOHOTCVERQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14Br2O/c17-14-8-4-12(5-9-14)2-1-3-16(19)13-6-10-15(18)11-7-13/h4-11H,1-3H2", "smiles": "O=C(C1=CC=C(Br)C=C1)CCCC2=CC=C(Br)C=C2"}, {"compound_id": 3255245, "pref_name": "[D-SER1]MC-LA", "inchikey": "PDWZTSUQEQIELX-VSFOPFNBSA-N", "inchi": "InChI=1S/C46H67N7O13/c1-24(2)20-34-43(60)52-38(46(64)65)28(6)40(57)47-29(7)41(58)48-32(17-16-25(3)21-26(4)36(66-10)22-31-14-12-11-13-15-31)27(5)39(56)49-33(45(62)63)18-19-37(55)53(9)30(8)42(59)51-35(23-54)44(61)50-34/h11-17,21,24,26-29,32-36,38,54H,8,18-20,22-23H2,1-7,9-10H3,(H,47,57)(H,48,58)(H,49,56)(H,50,61)(H,51,59)(H,52,60)(H,62,63)(H,64,65)/b17-16+,25-21+/t26-,27-,28-,29-,32-,33+,34-,35+,36-,38+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CO)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](C)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3217330, "pref_name": "BIS(1,3-DIHYDROXYBUTYL)BENZENEDIOL", "inchikey": "LLYJFEWETFSPJK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O6/c1-7(15)5-11(18)9-3-4-10(17)14(20)13(9)12(19)6-8(2)16/h3-4,7-8,11-12,15-20H,5-6H2,1-2H3", "smiles": "OC1=CC=C(C(=C1O)C(O)CC(O)C)C(O)CC(O)C"}, {"compound_id": 2320090, "pref_name": "THYMOL", "inchikey": "MGSRCZKZVOBKFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3", "smiles": "Cc1ccc(C(C)C)c(O)c1"}, {"compound_id": 3443744, "pref_name": "2-(2,3-DICHLOROPHENOXY)-N-METHYLETHANAMINE OXALATE", "inchikey": "PELGPPGOKGYJDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl2NO.C2H2O4/c1-12-5-6-13-8-4-2-3-7(10)9(8)11;3-1(4)2(5)6/h2-4,12H,5-6H2,1H3;(H,3,4)(H,5,6)", "smiles": "CNCCOc1cccc(Cl)c1Cl.OC(=O)C(=O)O"}, {"compound_id": 3433068, "pref_name": "2,6-DIFLUORO-N-(4-(5-((2,2,2-TRIFLUOROETHOXY)METHYL)-ISOXAZOL-3-YL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "FEUIKIJVJARACV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F5N3O4/c21-14-2-1-3-15(22)17(14)18(29)27-19(30)26-12-6-4-11(5-7-12)16-8-13(32-28-16)9-31-10-20(23,24)25/h1-8H,9-10H2,(H2,26,27,29,30)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)c3cc(COCC(F)(F)F)on3"}, {"compound_id": 2123245, "pref_name": "BUMETANIDE", "inchikey": "MAEIEVLCKWDQJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)", "smiles": "CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": 3254658, "pref_name": "(9BETA,11BETA,16ALPHA)-21-(ACETYLOXY)-9,11-EPOXY-16,17-[(1-METHYLETHYLIDENE)BIS(OXY)]PREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "QMZVJUWCRCSUBK-IMVJAPFGSA-N", "inchi": "InChI=1S/C26H32O7/c1-14(27)30-13-19(29)26-20(31-22(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-23(15,4)25(17)21(32-25)12-24(18,26)5/h8-10,17-18,20-21H,6-7,11-13H2,1-5H3/t17-,18-,20+,21-,23-,24-,25+,26+/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]33O[C@H]3C[C@]21C"}, {"compound_id": 3459890, "pref_name": "6'-AMINO-1-(2-BROMOETHYL)-3'-METHYL-2-OXO-1'-PHENYL-1'H-SPIRO[INDOLINE-3,4'-PYRANO[2,3-C]PYRAZOLE]-5'-CARBONITRILE", "inchikey": "VZHIOWQHUPAENK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18BrN5O2/c1-14-19-21(29(27-14)15-7-3-2-4-8-15)31-20(26)17(13-25)23(19)16-9-5-6-10-18(16)28(12-11-24)22(23)30/h2-10H,11-12,26H2,1H3", "smiles": "Cc1nn(c2OC(=C(C#N)C3(C(=O)N(CCBr)c4ccccc34)c12)N)c5ccccc5"}, {"compound_id": 2324787, "pref_name": "ALDUMASTAT", "inchikey": "CMLVKUWQFZQPPS-YUNKPMOVSA-N", "inchi": "InChI=1S/C20H24F2N4O3/c1-12-11-25(6-7-26(12)16-9-14(21)8-15(22)10-16)17(27)4-5-20(13-2-3-13)18(28)23-19(29)24-20/h8-10,12-13H,2-7,11H2,1H3,(H2,23,24,28,29)/t12-,20-/m0/s1", "smiles": "C[C@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1"}, {"compound_id": 3222398, "pref_name": "2-ETHYLHEXYL ACETOACETATE", "inchikey": "QAUIAXORENGBSN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O3/c1-4-6-7-11(5-2)9-15-12(14)8-10(3)13/h11H,4-9H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CC(=O)C"}, {"compound_id": 3231338, "pref_name": "BENZAMIDE, N-(5-AMINO-2,4-DIMETHYLPHENYL)-", "inchikey": "LCLCQESZDBITBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O/c1-10-8-11(2)14(9-13(10)16)17-15(18)12-6-4-3-5-7-12/h3-9H,16H2,1-2H3,(H,17,18)", "smiles": "Cc1cc(C)c(NC(=O)c2ccccc2)cc1N"}, {"compound_id": 3200231, "pref_name": "FUMARYLACETOACETATE", "inchikey": "GACSIVHAIFQKTC-OWOJBTEDSA-N", "inchi": "InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+", "smiles": "OC(=O)CC(=O)CC(=O)C=CC(O)=O"}, {"compound_id": 3449065, "pref_name": "REL-(1R,6R)-3-(2-NITRO-4-(TRIFLUOROMETHYL)BENZOYL)BICYCLO[4.1.0]HEPTANE-2,4-DIONE", "inchikey": "YMQKLEAXQLETTD-CNSBWROCSA-N", "inchi": "InChI=1S/C15H10F3NO5/c16-15(17,18)7-1-2-8(10(5-7)19(23)24)13(21)12-11(20)4-6-3-9(6)14(12)22/h1-2,5-6,9,12H,3-4H2/t6-,9-,12?/m1/s1", "smiles": "[O-][N+](=O)c1cc(ccc1C(=O)C2C(=O)C[C@H]3C[C@H]3C2=O)C(F)(F)F"}, {"compound_id": 3233227, "pref_name": "1,3-DICHLORO-2-BUTENE", "inchikey": "WLIADPFXSACYLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Cl2/c1-4(6)2-3-5/h2H,3H2,1H3", "smiles": "CC(Cl)=CCCl"}, {"compound_id": 3199847, "pref_name": 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"IIYLMAIPMPRBFH-BGHSNXIRSA-N", "inchi": "InChI=1/C30H58O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(35)40-20-22(34)25(36)29(21(33)18-31)42-30-28(39)27(38)26(37)23(19-32)41-30/h21-23,25-34,36-39H,2-20H2,1H3", "smiles": "O=C(OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3211919, "pref_name": "6,6-DIMETHYLBICYCLO[3.1.1]HEPTAN-2-OL", "inchikey": "DEDZBEBBIUTZAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-8,10H,3-5H2,1-2H3", "smiles": "OC1CCC2CC1C2(C)C"}, {"compound_id": 3200732, "pref_name": "[NME-SER7]MC-LA", "inchikey": "XJANOPPLSDSWNH-XEBJKPBESA-N", "inchi": 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"InChI=1/C19H26NO3S.BrH/c1-4-20(3,5-2)13-14-23-18(21)19(22,17-12-9-15-24-17)16-10-7-6-8-11-16;/h6-12,15,22H,4-5,13-14H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(OCC[N+](C)(CC)CC)C(O)(C=1SC=CC1)C=2C=CC=CC2"}, {"compound_id": 3213960, "pref_name": "N-METHYL-2-[(1,7,7-TRIMETHYL-2-PHENYL-2-BICYCLO[2.2.1]HEPTANYL)OXY]ETHANAMINE", "inchikey": "KTVWFUOXICTLAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO/c1-17(2)16-10-11-18(17,3)19(14-16,21-13-12-20-4)15-8-6-5-7-9-15/h5-9,16,20H,10-14H2,1-4H3", "smiles": "CC1(C)C2CCC1(C)C(C2)(c1ccccc1)OCCNC"}, {"compound_id": 3445211, "pref_name": "N'-(2-CHLORO-7-METHYLQUINOLIN-3-YL)METHYLIDENE-4-HYDROXY-2-METHYL-2H-1,2-BENZOTHIAZINE-3-CARBOHYDRAZIDE1,1-DIOXIDE", "inchikey": "PLJMLRJMHOGKKC-FOKLQQMPSA-N", "inchi": "InChI=1S/C21H17ClN4O4S/c1-12-7-8-13-10-14(20(22)24-16(13)9-12)11-23-25-21(28)18-19(27)15-5-3-4-6-17(15)31(29,30)26(18)2/h3-11,27H,1-2H3,(H,25,28)/b23-11+", "smiles": "CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)N\\N=C\\c3cc4ccc(C)cc4nc3Cl"}, {"compound_id": 3245933, "pref_name": "2-[(2-HYDROXYETHYL)OCTADECYLAMINO]ETHYL STEARATE", "inchikey": "KHYNLKWLPONHOE-UHFFFAOYSA-N", "inchi": "InChI=1/C40H81NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(36-38-42)37-39-44-40(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42H,3-39H2,1-2H3", "smiles": "O=C(OCCN(CCO)CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3244381, "pref_name": "BARTHRIN", "inchikey": "KPMWGGRSOPMANK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3", "smiles": "CC(C)=CC1C(C(=O)OCc2cc3OCOc3cc2Cl)C1(C)C"}, {"compound_id": 3234547, "pref_name": "ETHYL 1,3-DIHYDRO-1-OXOISOBENZOFURAN-5-CARBOXYLATE", "inchikey": "RAQLQVDNIKWBRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O4/c1-2-14-10(12)7-3-4-9-8(5-7)6-15-11(9)13/h3-5H,2,6H2,1H3", "smiles": "CCOC(=O)c1cc2c(cc1)C(=O)OC2"}, {"compound_id": 3259360, "pref_name": "DL-SERINOHYDRAZIDE", "inchikey": "YTHVXUGXVASXJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9N3O2/c4-2(1-7)3(8)6-5/h2,7H,1,4-5H2,(H,6,8)", "smiles": "NNC(=O)C(N)CO"}, {"compound_id": 3215723, "pref_name": "BENZ(C)ACRIDINE-7-METHANOL", "inchikey": "HEDQVRLHVBZVLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13NO/c20-11-16-14-7-3-4-8-17(14)19-18-13-6-2-1-5-12(13)9-10-15(16)18/h1-10,20H,11H2", "smiles": "c1ccc2c(c1)ccc1c(CO)c3ccccc3nc21"}, {"compound_id": 3226335, "pref_name": "PERAZINE SULFOXIDE", "inchikey": "QGGFCTLXKUUQAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3OS/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)25(24)20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3", "smiles": "CN1CCN(CCCN2c3ccccc3S(=O)c3ccccc23)CC1"}, {"compound_id": 3227816, "pref_name": "3-HYDROXY-2,2-DIMETHYLPROPYL METHACRYLATE", "inchikey": "ONMLAAZEQUPQSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-7(2)8(11)12-6-9(3,4)5-10/h10H,1,5-6H2,2-4H3", "smiles": "CC(=C)C(=O)OCC(C)(C)CO"}, {"compound_id": 3256011, "pref_name": "CHLOROMETHYLTRIMETHYLSILANE", "inchikey": "OOCUOKHIVGWCTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H11ClSi/c1-6(2,3)4-5/h4H2,1-3H3", "smiles": "ClC[Si](C)(C)C"}, {"compound_id": 3443927, "pref_name": "1-THIOPHENE-2YL-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "NVLVHISYHJDSMC-BQYQJAHWSA-N", "inchi": "InChI=1S/C22H25NO4S/c1-23-11-9-15(10-12-23)21-19(26-3)14-18(25-2)16(22(21)27-4)7-8-17(24)20-6-5-13-28-20/h5-9,13-14H,10-12H2,1-4H3/b8-7+", "smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\\C=C\\C(=O)c3cccs3"}, {"compound_id": 3224810, "pref_name": "PHENALEN-1-ONE", "inchikey": "WWBGWPHHLRSTFI-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H", "smiles": "O=C1C=CC=2C=CC=C3C=CC=C1C32"}, {"compound_id": 3437174, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-((6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-5-YL)METHYLAMINO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "UXTNOAZIQFOQSU-SEQHXNGFSA-N", "inchi": "InChI=1S/C22H27N5O4/c28-10-16-18(29)19(30)22(31-16)27-12-26-17-20(24-11-25-21(17)27)23-9-14-7-2-1-5-13-6-3-4-8-15(13)14/h3-4,6,8,11-12,14,16,18-19,22,28-30H,1-2,5,7,9-10H2,(H,23,24,25)/t14?,16-,18-,19-,22-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC4CCCCc5ccccc45)ncnc23"}, {"compound_id": 3248229, "pref_name": "GLYCERALDEHYDE, D-", "inchikey": "MNQZXJOMYWMBOU-VKHMYHEASA-N", "inchi": "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1", "smiles": "OC[C@@H](O)C=O"}, {"compound_id": 3206578, "pref_name": "CYCLOHEXANE, DECAFLUOROBIS(TRIFLUOROMETHYL)- (6CI,7CI,8CI,9CI)", "inchikey": "HWJPHQNEWARZLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F16/c9-2(10)1(7(19,20)21,8(22,23)24)3(11,12)5(15,16)6(17,18)4(2,13)14", "smiles": "FC(F)(F)C1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3445026, "pref_name": "1-(4-BROMOPHENOXY)-3-(4-(4-(TRIFLUOROMETHYL)PHENOXY)PIPERIDIN-1-YL)PROPAN-2-OL", "inchikey": "RZBBKMIGRRDXRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23BrF3NO3/c22-16-3-7-18(8-4-16)28-14-17(27)13-26-11-9-20(10-12-26)29-19-5-1-15(2-6-19)21(23,24)25/h1-8,17,20,27H,9-14H2", "smiles": "OC(COc1ccc(Br)cc1)CN2CCC(CC2)Oc3ccc(cc3)C(F)(F)F"}, {"compound_id": 3255940, "pref_name": "2-METHOXY-1,3-BIS(METHYLTHIO)PROPANE", "inchikey": "MOISORXUYSHXRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14OS2/c1-7-6(4-8-2)5-9-3/h6H,4-5H2,1-3H3", "smiles": "COC(CSC)CSC"}, {"compound_id": 3250940, "pref_name": "2,5-DIHYDRO-2,4-DIMETHYLTHIAZOLE", "inchikey": "PLOCKLWJINZHTI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9NS/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3", "smiles": "N1=C(C)CSC1C"}, {"compound_id": 3209875, "pref_name": "2-PROPYLHEPTYL ALCOHOL, 7 EO", "inchikey": "NEHBGOZFOXLPKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H50O8/c1-3-5-6-7-9-24(8-4-2)32-23-22-31-21-20-30-19-18-29-17-16-28-15-14-27-13-12-26-11-10-25/h24-25H,3-23H2,1-2H3", "smiles": "CCCCCCC(OCCOCCOCCOCCOCCOCCOCCO)CCC"}, {"compound_id": 3196871, "pref_name": "1,8-NONADIENE", "inchikey": "VJHGSLHHMIELQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-9H2", "smiles": "C=CCCCCCC=C"}, {"compound_id": 3248913, "pref_name": "3-METHYL-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE", "inchikey": "NSSHGPBKKVJJMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3", "smiles": "CC(=O)C(C)=CC1=C(C)CCCC1(C)C"}, {"compound_id": 3232996, "pref_name": "2-ETHYLHEXANOIC ACID, COBALT SALT", "inchikey": "AAZSASWTJCLJGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2.Co/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);", "smiles": "[Co].CCCCC(CC)C(O)=O"}, {"compound_id": 3446951, "pref_name": "3-(3-CHLOROBENZYLOXY)-N-ETHYL-1-METHYL-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "HFTYNGMSIIAKCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClN3O2/c1-4-9-21(5-2)17(22)15-11-20(3)19-16(15)23-12-13-7-6-8-14(18)10-13/h6-8,10-11H,4-5,9,12H2,1-3H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCc2cccc(Cl)c2"}, {"compound_id": 3205752, "pref_name": "PORPHOBILINOGEN", "inchikey": "QSHWIQZFGQKFMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)", "smiles": "C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O"}, {"compound_id": 3208846, "pref_name": "HYDROPEROXIDE, (1,4-PHENYLENEBIS(1-METHYLETHYLIDENE))BIS-", "inchikey": "REGMWDPZVFOJLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O4/c1-11(2,15-13)9-5-7-10(8-6-9)12(3,4)16-14/h5-8,13-14H,1-4H3", "smiles": "CC(C)(c1ccc(C(C)(C)OO)cc1)OO"}, {"compound_id": 3431151, "pref_name": "PICOXYSTROBIN", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "inchi": "InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(n2)C(F)(F)F"}, {"compound_id": 3235153, "pref_name": "BENZENESULFONIC ACID, 2-AMINO-4,5-DICHLORO-", "inchikey": "AKLDPNVZTZIVFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12)", "smiles": "Nc1cc(Cl)c(Cl)cc1S(O)(=O)=O"}, {"compound_id": 3202377, "pref_name": "TERT-BUTYL (((1,1-DIMETHYLETHOXY)CARBONYL)OXY)CARBAMATE", "inchikey": "AGOSGCWATIJZHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO5/c1-9(2,3)14-7(12)11-16-8(13)15-10(4,5)6/h1-6H3,(H,11,12)", "smiles": "CC(C)(C)OC(=O)NOC(=O)OC(C)(C)C"}, {"compound_id": 3451788, "pref_name": "1-(THIEN-2-YL)-2-(P-FLUOROPHENYLDIAZO)-4,4,4-TRIFLUOROBUTANE-1,3-DIONE", "inchikey": "QSYVSTCXYJZNAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F4N2O2S/c15-8-3-5-9(6-4-8)19-20-11(13(22)14(16,17)18)12(21)10-2-1-7-23-10/h1-7,11,19-20H", "smiles": "Fc1ccc(NNC(C(=O)c2cccs2)C(=O)C(F)(F)F)cc1"}, {"compound_id": 3224583, "pref_name": "2,3-DIBROMOBUTYRONITRILE", "inchikey": "TWLGLYVADVLALB-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5Br2N/c1-3(5)4(6)2-7/h3-4H,1H3", "smiles": "N#CC(Br)C(Br)C"}, {"compound_id": 3232709, "pref_name": "BEFOL", "inchikey": "YYFGRAGNYHYWEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19ClN2O2/c15-13-4-2-12(3-5-13)14(18)16-6-1-7-17-8-10-19-11-9-17/h2-5H,1,6-11H2,(H,16,18)", "smiles": "[H+].[Cl-].Clc1ccc(cc1)C(=O)NCCCN2CCOCC2"}, {"compound_id": 3212984, "pref_name": "2-CYCLOHEXYL-2-PROPYL ACETATE", "inchikey": "ANCMOAJSZHXJJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-9(12)13-11(2,3)10-7-5-4-6-8-10/h10H,4-8H2,1-3H3", "smiles": "CC(=O)OC(C)(C)C1CCCCC1"}, {"compound_id": 3198475, "pref_name": "2-METHYLPENT-2-EN-1-OIC ACID", "inchikey": "JJYWRQLLQAKNAD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)", "smiles": "CC(=CCC)C(O)=O"}, {"compound_id": 2319257, "pref_name": "BENOXINATE", "inchikey": "CMHHMUWAYWTMGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3", "smiles": "CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N"}, {"compound_id": 3247942, "pref_name": "FENPROSTALENE", "inchikey": "BYNHBQROLKAEDQ-GWXRFCNYSA-N", "inchi": "InChI=1S/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-22,24-26H,8,11-12,15-16H2,1H3/b14-13+/t2?,17-,19-,20-,21+,22-/m1/s1", "smiles": "O=C(OC)CCC=C=CCC1C(O)CC(O)C1C=CC(O)COC=2C=CC=CC2"}, {"compound_id": 2324239, "pref_name": "DEXTROTHYROXINE", "inchikey": "XUIIKFGFIJCVMT-GFCCVEGCSA-N", "inchi": "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1", "smiles": "N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O"}, {"compound_id": 3239029, "pref_name": "1,10-PHENANTHROLINE, 4,7-DIMETHYL-", "inchikey": "JIVLDFFWTQYGSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3", "smiles": "Cc1ccnc2c3nccc(C)c3ccc12"}, {"compound_id": 3436588, "pref_name": "4-CYANO-N-(6-TRIFLUOROMETHOXYBENZOTHIAZOL-2-YL)BENZAMIDE", "inchikey": "CZEPJEAMCFBICP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8F3N3O2S/c17-16(18,19)24-11-5-6-12-13(7-11)25-15(21-12)22-14(23)10-3-1-9(8-20)2-4-10/h1-7H,(H,21,22,23)", "smiles": "FC(F)(F)Oc1ccc2nc(NC(=O)c3ccc(cc3)C#N)sc2c1"}, {"compound_id": 3435380, "pref_name": "3-(2-(4-(TRIFLUOROMETHYL)PHENOXY)ETHOXY)PHENYL METHYLCARBAMATE", "inchikey": "XULUNAIUNYYIBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F3NO4/c1-21-16(22)25-15-4-2-3-14(11-15)24-10-9-23-13-7-5-12(6-8-13)17(18,19)20/h2-8,11H,9-10H2,1H3,(H,21,22)", "smiles": "CNC(=O)Oc1cccc(OCCOc2ccc(cc2)C(F)(F)F)c1"}, {"compound_id": 3201026, "pref_name": "AMANULLIN", "inchikey": "QQLVIKWYAVVKKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H54N10O12S/c1-5-17(3)31-36(58)42-13-29(53)43-26-16-62(61)38-22(21-8-7-19(50)9-23(21)46-38)11-24(33(55)41-14-30(54)47-31)44-37(59)32(18(4)6-2)48-35(57)27-10-20(51)15-49(27)39(60)25(12-28(40)52)45-34(26)56/h7-9,17-18,20,24-27,31-32,46,50-51H,5-6,10-16H2,1-4H3,(H2,40,52)(H,41,55)(H,42,58)(H,43,53)(H,44,59)(H,45,56)(H,47,54)(H,48,57)", "smiles": "CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)CC)C(=O)N2"}, {"compound_id": 3194319, "pref_name": "TRIFLUSULFURON-METHYL", "inchikey": "IMEVJVISCHQJRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)", "smiles": "O=C(OC)c1cccc(c1S(=O)(=O)NC(=O)Nc2nc(nc(OCC(F)(F)F)n2)N(C)C)C"}, {"compound_id": 3427130, "pref_name": "TAXOL ANALOGUE ", "inchikey": "FJKXRFDTELYEGH-MZXODVADSA-N", "inchi": "InChI=1S/C48H50F3NO14/c1-24-31(64-43(60)36(56)35(27-13-9-7-10-14-27)52-41(58)28-17-19-30(20-18-28)48(49,50)51)22-47(61)40(65-42(59)29-15-11-8-12-16-29)38-45(6,32(55)21-33-46(38,23-62-33)66-26(3)54)39(57)37(63-25(2)53)34(24)44(47,4)5/h7-20,31-33,35-38,40,55-56,61H,21-23H2,1-6H3,(H,52,58)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccc(cc6)C(F)(F)F)c7ccccc7)C(=C1C5(C)C)C"}, {"compound_id": 3213198, "pref_name": "2-CHLORO-3-PYRIDIN-3-YL-5,6,7,8-TETRAHYDROINDOLIZINE-1-CARBOXAMIDE", "inchikey": "KNGXENHWYNLKBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN3O/c15-12-11(14(16)19)10-5-1-2-7-18(10)13(12)9-4-3-6-17-8-9/h3-4,6,8H,1-2,5,7H2,(H2,16,19)", "smiles": "C1CCn2c(C1)c(c(c2c1cccnc1)Cl)C(=N)O"}, {"compound_id": 3225409, "pref_name": "AMMONIUM MANGANESE PYROPHOSPHATE", "inchikey": "UHHXUPJJDHEMGX-UHFFFAOYSA-K", "inchi": "InChI=1S/Mn.H3N.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;1H3;(H2,1,2,3)(H2,4,5,6)/q+3;;/p-3", "smiles": "[NH4+].[Mn+3].[O-]P([O-])(=O)OP([O-])([O-])=O"}, {"compound_id": 3248903, "pref_name": "(3-CHLORO-2-METHYLPROPYL)DIMETHOXYMETHYLSILANE", "inchikey": "IHXMXIBDDHNNRD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H17ClO2Si/c1-6(5-8)4-7(11,9-2)10-3/h6H,4-5H2,1-3,11H3", "smiles": "ClCC(C)CC(OC)(OC)[SiH3]"}, {"compound_id": 3213509, "pref_name": "1 , 3 , 7 , 9-TETRABROMODIBENZO-P-DIOXIN", "inchikey": "XQDUOAUBGVDINZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br4O2/c13-5-1-7(15)11-9(3-5)17-10-4-6(14)2-8(16)12(10)18-11/h1-4H", "smiles": "Brc1cc(Br)c2Oc3c(Br)cc(Br)cc3Oc2c1"}, {"compound_id": 2124713, "pref_name": "MYCOPHENOLATE MOFETIL HYDROCHLORIDE", "inchikey": "OWLCGJBUTJXNOF-HDNKIUSMSA-N", "inchi": "InChI=1S/C23H31NO7.ClH/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3;/h4,26H,5-14H2,1-3H3;1H/b15-4+;", "smiles": "COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.Cl"}, {"compound_id": 3430333, "pref_name": "[5-METHYL-2-(4-METHYLSULFONYLPHENYL)-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]BENZYLAMINE ", "inchikey": "FDOPNLKNBDADAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3O2S/c1-13-17(20(21,22)23)25-19(15-8-10-16(11-9-15)29(2,27)28)26-18(13)24-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,24,25,26)", "smiles": "Cc1c(NCc2ccccc2)nc(nc1C(F)(F)F)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3436030, "pref_name": "N-(2-PHENOXYETHYL)-5,5-DIPHENYL-1,4-DIOXAN-2-AMINE", "inchikey": "FQBUFVUUAOIAFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25NO3/c1-4-10-20(11-5-1)24(21-12-6-2-7-13-21)19-27-23(18-28-24)25-16-17-26-22-14-8-3-9-15-22/h1-15,23,25H,16-19H2", "smiles": "C(COc1ccccc1)NC2COC(CO2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3241163, "pref_name": "ISOPROPYL 2-((3,5-DIBROMO-4-HYDROXYPHENYL)(3,5-DIBROMO-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)METHYL)BENZOATE", "inchikey": "LLJOTVJDOVGQAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16Br4O4/c1-11(2)31-23(30)15-6-4-3-5-14(15)20(12-7-16(24)21(28)17(25)8-12)13-9-18(26)22(29)19(27)10-13/h3-11,28H,1-2H3", "smiles": "CC(C)OC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(=C1)Br)c1cc(Br)c(O)c(Br)c1"}, {"compound_id": 3204788, "pref_name": "TRIMETHYLSILYL CHLOROSULPHATE", "inchikey": "QWQONZVLXJGXHV-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9ClO3SSi/c1-9(2,3)7-8(4,5)6/h1-3H3", "smiles": "O=S(=O)(Cl)O[Si](C)(C)C"}, {"compound_id": 3216934, "pref_name": "DIMYRISTOYL PEROXIDE", "inchikey": "SLFUZVJZPBHLAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)31-32-28(30)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCCCC"}, {"compound_id": 3452217, "pref_name": "4-(4-CHLOROPHENYL)-2-(METHYLAMINOMETHYLENEAMINO)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "DYZJDIIARKUKPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN4O/c1-24-12-26-21-17(11-23)18(13-4-7-15(22)8-5-13)16-9-6-14-3-2-10-25-19(14)20(16)27-21/h2-10,12,18H,1H3,(H,24,26)", "smiles": "CN\\C=N\\C1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4cccnc4c3O1"}, {"compound_id": 3216541, "pref_name": "6-METHOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-2-ONE", "inchikey": "RMRKDYNVZWKAFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h3,5,7H,2,4,6H2,1H3", "smiles": "COc1ccc2CC(=O)CCc2c1"}, {"compound_id": 3215490, "pref_name": "AMMONIUM 2-NITROBUTANE-1-SULPHONATE", "inchikey": "IAYJTCDGIDYACG-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NO5S.H3N/c1-2-4(5(6)7)3-11(8,9)10;/h4H,2-3H2,1H3,(H,8,9,10);1H3", "smiles": "O=[N+]([O-])C(CC)CS(=O)(=O)[O-].[NH4+]"}, {"compound_id": 3220277, "pref_name": "C12 ALCOHOL, 3 EO, 6 PO", "inchikey": "MDPWGUJTSUWBIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H74O10/c1-8-9-10-11-12-13-14-15-16-17-19-40-25-31(2)42-27-33(4)44-29-35(6)46-30-36(7)45-28-34(5)43-26-32(3)41-24-23-39-22-21-38-20-18-37/h31-37H,8-30H2,1-7H3", "smiles": "CCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 3231542, "pref_name": "ISOPULEGYL FORMATE", "inchikey": "PPCFFEDGKDEJFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h7,9-11H,1,4-6H2,2-3H3", "smiles": "CC1CCC(C(C1)OC=O)C(C)=C"}, {"compound_id": 3252290, "pref_name": "GINKGOLIDE C", "inchikey": "AMOGMTLMADGEOQ-DTDWCABLSA-N", "inchi": "InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1", "smiles": "C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O"}, {"compound_id": 3260961, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-PENTADECAOXAHEXAPENTACONTAN-1-OL", "inchikey": "POYFJIXLZDJKIH-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3446438, "pref_name": "2,7-BIS(4-(PIPERAZIN-1-YL)PHENYL)-1,8-NAPHTHYRIDINE", "inchikey": "FIYKKABRFJXCDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N6/c1-7-24(33-17-13-29-14-18-33)8-2-21(1)26-11-5-23-6-12-27(32-28(23)31-26)22-3-9-25(10-4-22)34-19-15-30-16-20-34/h1-12,29-30H,13-20H2", "smiles": "C1CN(CCN1)c2ccc(cc2)c3ccc4ccc(nc4n3)c5ccc(cc5)N6CCNCC6"}, {"compound_id": 3202328, "pref_name": "TERT-BUTYLANISOLE", "inchikey": "YIQUTYFGUKCQCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-11(2,3)9-7-5-6-8-10(9)12-4/h5-8H,1-4H3", "smiles": "COc1ccccc1C(C)(C)C"}, {"compound_id": 3224096, "pref_name": "5-NITROQUINOLINE", "inchikey": "NDDZXHOCOKCNBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H", "smiles": "[O-][N+](=O)c1cccc2ncccc12"}, {"compound_id": 3239647, "pref_name": "MAGNESIUM SUFATE HEPTAHYDRATE", "inchikey": "WRUGWIBCXHJTDG-UHFFFAOYSA-L", "inchi": "InChI=1S/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2", "smiles": "O.O.O.O.O.O.O.[Mg++].[O-]S([O-])(=O)=O"}, {"compound_id": 3443451, "pref_name": "4-(5-(3-HYDROXYPROPYL)-4-(2-PHENYETHYL)-1,3-THIAZOL-2-YL]-1-[(3-PHENYLPROPYL)THIO]BUTAN-2-ONE", "inchikey": "BJRKTVHPLBHMBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H33NO2S2/c29-19-7-14-26-25(17-15-23-11-5-2-6-12-23)28-27(32-26)18-16-24(30)21-31-20-8-13-22-9-3-1-4-10-22/h1-6,9-12,29H,7-8,13-21H2", "smiles": "OCCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc3ccccc3"}, {"compound_id": 3239916, "pref_name": "BENZAMIDE, 4-AMINO-N-ETHYL-N-1-NAPHTHALENYL-", "inchikey": "PZIJKAARIDUWEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O/c1-2-21(19(22)15-10-12-16(20)13-11-15)18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,2,20H2,1H3", "smiles": "CCN(C(=O)c1ccc(N)cc1)c1c2ccccc2ccc1"}, {"compound_id": 3258479, "pref_name": "5-(CHLOROMETHYL)-1,2,3-TRIMETHOXYBENZENE", "inchikey": "XXRUQNNAKXZSOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3", "smiles": "COc1cc(CCl)cc(OC)c1OC"}, {"compound_id": 3227287, "pref_name": "1,5-DIANHYDRO-2,6-DIDEOXY-L-ARABINO-HEX-1-ENITOL DIACETATE", "inchikey": "NDEGMKQAZZBNBB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O5/c1-6-10(15-8(3)12)9(4-5-13-6)14-7(2)11/h4-6,9-10H,1-3H3", "smiles": "O=C(OC1C=COC(C)C1OC(=O)C)C"}, {"compound_id": 3253895, "pref_name": "3-[[1-(4-CHLOROPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-4-HYDROXY-N-METHYLBENZENESULPHONAMIDE", "inchikey": "DFIRHORHPXOSRI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16ClN5O4S/c1-10-16(17(25)23(22-10)12-5-3-11(18)4-6-12)21-20-14-9-13(7-8-15(14)24)28(26,27)19-2/h3-9,16,19,24H,1-2H3", "smiles": "O=C1N(N=C(C)C1N=NC2=CC(=CC=C2O)S(=O)(=O)NC)C3=CC=C(Cl)C=C3"}, {"compound_id": 3192843, "pref_name": "TRANS-3-OCTEN-2-OL", "inchikey": "YJJIVDCKSZMHGZ-VOTSOKGWSA-N", "inchi": "InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h6-9H,3-5H2,1-2H3/b7-6+", "smiles": "CCCC/C=C/C(C)O"}, {"compound_id": 2122950, "pref_name": "AMILORIDE HYDROCHLORIDE", "inchikey": "LTKVFMLMEYCWMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2", "smiles": "Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N.O.O"}, {"compound_id": 3261063, "pref_name": "2,5-DIOXOOXAZOLIDINE-4-ACETIC ACID", "inchikey": "XIEMOTJBRREIBH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5NO5/c7-3(8)1-2-4(9)11-5(10)6-2/h2H,1H2,(H,6,10)(H,7,8)", "smiles": "O=C1OC(=O)C(N1)CC(=O)O"}, {"compound_id": 3236412, "pref_name": "DECA-2,4,7-TRIENAL", "inchikey": "KEXCNWISTVJVBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3", "smiles": "CCC=CCC=CC=CC=O"}, {"compound_id": 3441312, "pref_name": "N-(3,4-DIMETHYLPHENYLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE", "inchikey": "KVRCRUVCZWOASI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32N2O4S/c1-16-13-14-18(15-17(16)2)22-21(25)23-28(26,27)20-12-10-8-6-4-3-5-7-9-11-19(20)24/h13-15,20H,3-12H2,1-2H3,(H2,22,23,25)", "smiles": "Cc1ccc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)cc1C"}, {"compound_id": 3458596, "pref_name": "2-[3-(4-OXO-3-PHENETHYL-3,4-DIHYDROQUINAZOLIN-2-YLTHIO)PROPYL]ISOINDOLINE-1,3-DIONE", "inchikey": "OJBBUZYWTXUBEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N3O3S/c31-24-20-11-4-5-12-21(20)25(32)29(24)16-8-18-34-27-28-23-14-7-6-13-22(23)26(33)30(27)17-15-19-9-2-1-3-10-19/h1-7,9-14H,8,15-18H2", "smiles": "O=C1N(CCc2ccccc2)C(=Nc3ccccc13)SCCCN4C(=O)c5ccccc5C4=O"}, {"compound_id": 3235332, "pref_name": "(2,3,4,5-TETRAHYDRO)-3-THIOXO-2-(\u00df-D-RIBOFURANOSYL)-1,2,4-TRIAZIN-5-ONE", "inchikey": "TVCBDTCUOVDLNZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H11N3O5S/c12-2-3-5(14)6(15)7(16-3)11-8(17)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,17)", "smiles": "O=C1C=NN(C(=S)N1)C2OC(CO)C(O)C2O"}, {"compound_id": 3218684, "pref_name": "2,10-DIPROPIONYL-10H-PHENOTHIAZINE", "inchikey": "INBFDIYBWKUJRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO2S/c1-3-15(20)12-9-10-17-14(11-12)19(18(21)4-2)13-7-5-6-8-16(13)22-17/h5-11H,3-4H2,1-2H3", "smiles": "CCC(=O)N1c2ccccc2Sc2ccc(cc12)C(=O)CC"}, {"compound_id": 3251425, "pref_name": "1,2-BENZENEDIOL, 3,5-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "PJZLSMMERMMQBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3", "smiles": "CC(C)(C)c1cc(O)c(O)c(c1)C(C)(C)C"}, {"compound_id": 3253070, "pref_name": "1-METHYL-2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL HYDROGEN PHTHALATE", "inchikey": "HQYSAIKKBLWFBW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16O6/c1-9(2)14(18)20-8-10(3)21-15(19)12-7-5-4-6-11(12)13(16)17/h4-7,10H,1,8H2,2-3H3,(H,16,17)", "smiles": "O=C(O)C=1C=CC=CC1C(=O)OC(C)COC(=O)C(=C)C"}, {"compound_id": 3458564, "pref_name": "6-(3,5-DIMETHYLPHENYLTHIO)-1-(2-HYDROXYETHOXY)-5-ISOPROPYL-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "SSVGVDZCKFOIGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O3S2/c1-10(2)14-15(21)18-17(23)19(22-6-5-20)16(14)24-13-8-11(3)7-12(4)9-13/h7-10,20H,5-6H2,1-4H3,(H,18,21,23)", "smiles": "CC(C)C1=C(Sc2cc(C)cc(C)c2)N(OCCO)C(=S)NC1=O"}, {"compound_id": 3259474, "pref_name": "20-HYDROXYPROSTAGLANDIN E2", "inchikey": "AZIGEYVZEVXWAD-NZGURKHLSA-N", "inchi": "InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1", "smiles": "OCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3444821, "pref_name": "2-METHOXY-5-((PHENETHYL(3-PHENYLPROPYL)AMINO)METHYL)PHENOL", "inchikey": "ZBJSHUHJVGXZAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29NO2/c1-28-25-15-14-23(19-24(25)27)20-26(18-16-22-11-6-3-7-12-22)17-8-13-21-9-4-2-5-10-21/h2-7,9-12,14-15,19,27H,8,13,16-18,20H2,1H3", "smiles": "COc1ccc(CN(CCCc2ccccc2)CCc3ccccc3)cc1O"}, {"compound_id": 3257879, "pref_name": "2,4,6-TRIBROMOBIPHENYL", "inchikey": "YCLZBYQDXVJFII-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3/c13-9-6-10(14)12(11(15)7-9)8-4-2-1-3-5-8/h1-7H", "smiles": "BrC1=CC(Br)=C(C(Br)=C1)C1=CC=CC=C1;Brc1cc(Br)c(c(Br)c1)c2ccccc2"}, {"compound_id": 3244815, "pref_name": "2-(3-FLUOROPHENYL)-5-(2-NAPHTHYL)-1,3,4-OXADIAZOLE", "inchikey": "URAYKVLZKLVGLE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H11FN2O/c19-16-7-3-6-14(11-16)17-20-21-18(22-17)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H", "smiles": "FC1=CC=CC(=C1)C2=NN=C(O2)C=3C=CC=4C=CC=CC4C3"}, {"compound_id": 3231023, "pref_name": "HEXAFLUOROCYCLOBUTENE", "inchikey": "QVHWOZCZUNPZPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F6/c5-1-2(6)4(9,10)3(1,7)8", "smiles": "FC1=C(F)C(F)(F)C1(F)F"}, {"compound_id": 3229969, "pref_name": "2,4(1H,3H)-PYRIMIDINEDIONE, 5-(HYDROXYMETHYL)-", "inchikey": "JDBGXEHEIRGOBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)", "smiles": "C1=C(C(=O)NC(=O)N1)CO"}, {"compound_id": 3208223, "pref_name": "3BETA-ACETOXY-5-PREGNENE-20-ONE", "inchikey": "CRRKVZVYZQXICQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3", "smiles": "CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C(C)=O)C3CC=C2C1"}, {"compound_id": 3230791, "pref_name": "BENZENEDIAZONIUM, 2-METHYL-4-NITRO-", "inchikey": "RNBOFGSATMLBRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N3O2/c1-5-4-6(10(11)12)2-3-7(5)9-8/h2-4H,1H3/q+1", "smiles": "Cc1c(ccc(c1)[N+](=O)[O-])[N+]#N"}, {"compound_id": 3459473, "pref_name": "3-FLUORO-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "RCSKEOZFEKWCMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12FN3O3S2/c15-10-3-1-2-9(8-10)13(19)18-14(22)17-11-4-6-12(7-5-11)23(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19,22)", "smiles": "NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1"}, {"compound_id": 3236674, "pref_name": "(S)-3,4,5,6,7,8-HEXAHYDRO-1-[(4-METHOXYPHENYL)METHYL](1H)-ISOQUINOLINE-2-CARBALDEHYDE", "inchikey": "XSOPBBOEINVWML-UHFFFAOYSA-N", "inchi": "InChI=1/C18H23NO2/c1-21-16-8-6-14(7-9-16)12-18-17-5-3-2-4-15(17)10-11-19(18)13-20/h6-9,13,18H,2-5,10-12H2,1H3", "smiles": "O=CN1CCC2=C(CCCC2)C1CC3=CC=C(OC)C=C3"}, {"compound_id": 3441538, "pref_name": "3-SEC-BUTYL-7-METHYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4(1H,3H)-DIONE", "inchikey": "RQIQFYMKZROAMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O2/c1-4-7(3)13-9(15)11-8-5-6(2)12-14(8)10(13)16/h5,7H,4H2,1-3H3,(H,11,15)", "smiles": "CCC(C)N1C(=O)Nc2cc(C)nn2C1=O"}, {"compound_id": 3207669, "pref_name": "2,3,3-TRIMETHYL-3H-INDOLE-5-CARBOXYLIC ACID", "inchikey": "QUDAPQXQGBIUAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7/h4-6H,1-3H3,(H,14,15)", "smiles": "CC1=Nc2c(cc(cc2)C(=O)O)C1(C)C"}, {"compound_id": 3427830, "pref_name": "N,N'-(9-METHYL-9H-CARBAZOLE-2,7-DIYL)BIS(3-(4-METHYLPIPERIDIN-1-YL)PROPANAMIDE) ", "inchikey": "NWMPOQQXQBDYEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H36N4O5/c34-21-5-11-32(12-6-21)15-9-27(36)30-19-1-3-23-24-4-2-20(18-26(24)29(38)25(23)17-19)31-28(37)10-16-33-13-7-22(35)8-14-33/h1-4,17-18,21-22,34-35H,5-16H2,(H,30,36)(H,31,37)", "smiles": "OC1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c4cc(NC(=O)CCN5CCC(O)CC5)ccc34)CC1"}, {"compound_id": 2321545, "pref_name": "NITROUS ACID", "inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N", "inchi": "InChI=1S/HNO2/c2-1-3/h(H,2,3)", "smiles": "O=NO"}, {"compound_id": 3212481, "pref_name": "HEXYL DIHYDROGEN PHOSPHATE", "inchikey": "PHNWGDTYCJFUGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15O4P/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H2,7,8,9)", "smiles": "O=P(O)(O)OCCCCCC"}, {"compound_id": 3199115, "pref_name": "TOCOTRIENOL, ALPHA", "inchikey": "RZFHLOLGZPDCHJ-XZXLULOTSA-N", "inchi": "InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1", "smiles": "CC(C)=CCCC(C)=CCCC(C)=CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1;CC1=C(C(=C2CC[C@@](OC2=C1C)(C)CC/C=C(C)/CC/C=C(C)/CCC=C(C)C)C)O"}, {"compound_id": 3244904, "pref_name": "6-METHYLHEPT-5-EN-2-OL", "inchikey": "OHEFFKYYKJVVOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3", "smiles": "CC(O)CCC=C(C)C"}, {"compound_id": 3451315, "pref_name": "N-CYCLOHEXYL-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOTHIOAMIDE", "inchikey": "XNVRFZBXWRHFKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3S/c20-16(17-14-9-5-2-6-10-14)19-12-11-15(18-19)13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,17,20)", "smiles": "S=C(NC1CCCCC1)N2CCC(=N2)c3ccccc3"}, {"compound_id": 3429863, "pref_name": "LAWSONE", "inchikey": "CSFWPUWCSPOLJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H", "smiles": "OC1=CC(=O)c2ccccc2C1=O"}, {"compound_id": 3217203, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 1-HYDROXY-4-NITRO-, PHENYL ESTER", "inchikey": "DMPUGHYNLCGVPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11NO5/c19-16-13-9-5-4-8-12(13)15(18(21)22)10-14(16)17(20)23-11-6-2-1-3-7-11/h1-10,19H", "smiles": "Oc1c(cc(c2ccccc12)N(=O)=O)C(=O)Oc1ccccc1"}, {"compound_id": 3255460, "pref_name": "DICHLORPROP BUTOXYETHYL ESTER", "inchikey": "NCMJQZVNCFTQPG-UHFFFAOYNA-N", "inchi": "InChI=1S/C15H20Cl2O4/c1-3-4-7-19-8-9-20-15(18)11(2)21-14-6-5-12(16)10-13(14)17/h5-6,10-11H,3-4,7-9H2,1-2H3/t11-/m0/s1", "smiles": "CCCCOCCOC(=O)C(C)Oc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3242123, "pref_name": "BENZENESULFONAMIDE, N,4-DIMETHYL-", "inchikey": "GWLOGZRVYXAHRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2S/c1-7-3-5-8(6-4-7)12(10,11)9-2/h3-6,9H,1-2H3", "smiles": "CNS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3436397, "pref_name": "(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-BENZYL 9-HYDROXY-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLATE", "inchikey": "MJIRTFHPZNWMSF-LYOFKBFXSA-N", "inchi": "InChI=1S/C37H56O3/c1-24(2)26-15-20-37(32(39)40-23-25-11-9-8-10-12-25)22-21-35(6)27(31(26)37)13-14-29-34(5)18-17-30(38)33(3,4)28(34)16-19-36(29,35)7/h8-12,24,26-31,38H,13-23H2,1-7H3/t26-,27+,28-,29+,30-,31+,34-,35+,36+,37-/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OCc6ccccc6"}, {"compound_id": 3437051, "pref_name": "7H-3-PHENYL-7-ETHOXY-6-PHENYL-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "NKZGYYSYXMMGDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4OS/c1-2-23-17-15(13-9-5-3-6-10-13)21-22-16(19-20-18(22)24-17)14-11-7-4-8-12-14/h3-12,17H,2H2,1H3", "smiles": "CCOC1Sc2nnc(c3ccccc3)n2N=C1c4ccccc4"}, {"compound_id": 3199186, "pref_name": "ETHANETHIOAMIDE, N-(3-BROMO-2-NAPHTHALENYL)-", 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"O\\C(=C(\\C#N)/C(=O)Nc1ccc(cc1)C#N)\\C2CC2"}, {"compound_id": 3451308, "pref_name": "(4-METHYLPIPERIDIN-1-YL)(3-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)METHANETHIONE", "inchikey": "GUPPYPFSAQXUHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3S/c1-13-7-10-18(11-8-13)16(20)19-12-9-15(17-19)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3", "smiles": "CC1CCN(CC1)C(=S)N2CCC(=N2)c3ccccc3"}, {"compound_id": 3216169, "pref_name": "2,7-DIMETHYLNAPHTHALENE", "inchikey": "LRQYSMQNJLZKPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3", "smiles": "Cc1cc2cc(C)ccc2cc1"}, {"compound_id": 3197765, "pref_name": "GLYCINE, N-(CARBOXYMETHYL)-N-(PHOSPHONOMETHYL)-", "inchikey": "AZIHIQIVLANVKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)", "smiles": "OC(=O)CN(CC(O)=O)CP(O)(O)=O"}, {"compound_id": 3228413, "pref_name": "2-[2-[(1-OXOHEXADECYL)OXY]ETHOXY]ETHYL STEARATE", "inchikey": "MCLNYOLKHHBCPJ-UHFFFAOYSA-N", "inchi": 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"C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)C)OC1"}, {"compound_id": 3435551, "pref_name": "ARAHYPIN-4", "inchikey": "ZMJDIHCVQGTOAF-CMDGGOBGSA-N", "inchi": "InChI=1S/C19H22O4/c1-19(2,23)18(22)12-15-16(20)10-14(11-17(15)21)9-8-13-6-4-3-5-7-13/h3-11,18,20-23H,12H2,1-2H3/b9-8+", "smiles": "CC(C)(O)C(O)Cc1c(O)cc(\\C=C\\c2ccccc2)cc1O"}, {"compound_id": 3261728, "pref_name": "TUNGSTEN", "inchikey": "WFKWXMTUELFFGS-UHFFFAOYSA-N", "inchi": "InChI=1/W/q+2", "smiles": "[W]"}, {"compound_id": 3253250, "pref_name": "PROPANENITRILE, 3,3'-(PHENYLIMINO)BIS-", "inchikey": "NSVHSAUVIFTVPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2", "smiles": "N#CCCN(CCC#N)c1ccccc1"}, {"compound_id": 3249017, "pref_name": "3,3,5-TRIIODOTHYROPROPIONIC ACID", "inchikey": 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"inchi": "InChI=1S/C13H24O3/c1-13(2,3)8-6-4-5-7-12(14)16-10-11-9-15-11/h11H,4-10H2,1-3H3", "smiles": "CC(C)(C)CCCCCC(=O)OCC1CO1;COC(=O)C(C)=C.CC(=C)C(=O)OCCO.CC(C)(C)CCCCCC(=O)OCC1CO1.OC(=O)C=C.C=Cc2ccccc2"}, {"compound_id": 3232438, "pref_name": "TETRASODIUM 4,5-DIHYDROXY-3-[(8-HYDROXY-3,6-DISULPHONATO-1-NAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "BYOASQSUNKYWNG-UHFFFAOYSA-J", "inchi": "InChI=1/C20H14N2O15S4.4Na/c23-14-6-11(39(29,30)31)2-8-1-10(38(26,27)28)5-13(17(8)14)21-22-19-16(41(35,36)37)4-9-3-12(40(32,33)34)7-15(24)18(9)20(19)25;;;;/h1-7,23-25H,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C2=C(N=NC=3C(O)=C4C(O)=CC(=CC4=CC3S(=O)(=O)[O-])S(=O)(=O)[O-])C=C(C=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 3261065, "pref_name": "2-CHLORO-4,6-DIMETHYLANILINE", "inchikey": "LKAQFOKMMXWRRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10ClN/c1-5-3-6(2)8(10)7(9)4-5/h3-4H,10H2,1-2H3", "smiles": "Cc1cc(C)c(N)c(Cl)c1"}, {"compound_id": 3446526, "pref_name": "4-(4-O-(2-ETHYL)HEXANOYLCYCLOHEXYLOXY)-CYCLOHEXYL-(2-ETHYL)HEXANOATE", "inchikey": "XQQKGGSRAHSNPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H46O5/c1-5-9-19(7-3)25(27)30-23-15-11-21(12-16-23)29-22-13-17-24(18-14-22)31-26(28)20(8-4)10-6-2/h19-24H,5-18H2,1-4H3", "smiles": "CCCC(CC)C(=O)OC1CCC(CC1)OC2CCC(CC2)OC(=O)C(CC)CCC"}, {"compound_id": 3247635, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(6-HYDROXY-4-OXO-2-PHENYLCHROMEN-7-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ZCWAJKNETUOVNC-DAZJWRSOSA-N", "inchi": "InChI=1S/C21H18O10/c22-11-7-13(9-4-2-1-3-5-9)29-14-8-15(12(23)6-10(11)14)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21,23-26H,(H,27,28)/t16-,17-,18+,19-,21?/m0/s1", "smiles": "c1ccc(cc1)c1cc(=O)c2cc(c(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3245970, "pref_name": "PHENYLMERCURY NITRATE", "inchikey": "PDTFCHSETJBPTR-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5.Hg.NO3/c1-2-4-6-5-3-1;;2-1(3)4/h1-5H;;/q;+1;-1/rC6H5Hg.NO3/c7-6-4-2-1-3-5-6;2-1(3)4/h1-5H;/q+1;-1", "smiles": "[O-][N+](=O)[O-].[Hg+]c1ccccc1"}, {"compound_id": 3216282, "pref_name": "BENZENE, 1,1'-OXYBIS[3-(3-PHENOXYPHENOXY)-", "inchikey": "RRVQXJQJDRLGGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H26O5/c1-3-11-27(12-4-1)37-29-15-7-17-31(23-29)39-33-19-9-21-35(25-33)41-36-22-10-20-34(26-36)40-32-18-8-16-30(24-32)38-28-13-5-2-6-14-28/h1-26H", "smiles": "O(c1ccccc1)c1cc(Oc2cc(Oc3cccc(Oc4cccc(Oc5ccccc5)c4)c3)ccc2)ccc1"}, {"compound_id": 3244781, "pref_name": "AMMONIUM TOLUENESULPHONATE", "inchikey": "IHRIVUSMZMVANI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8O3S.H3N/c1-6-4-2-3-5-7(6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H3", "smiles": "[NH4+].Cc1ccccc1S(=O)(=O)[O-]"}, {"compound_id": 3456007, "pref_name": "2-(DIMETHYLAMINO)-6-METHYLPYRIMIDIN-4-YL DIETHYLCARBAMATE", "inchikey": "IWDZRHSRGNGDFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N4O2/c1-6-16(7-2)12(17)18-10-8-9(3)13-11(14-10)15(4)5/h8H,6-7H2,1-5H3", "smiles": "CCN(CC)C(=O)Oc1cc(C)nc(n1)N(C)C"}, {"compound_id": 3454606, "pref_name": "4-CHLORO-N-(2-METHYL-3-(METHYLTHIO)-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "ALVMFCNTLMAUHN-FMIVXFBMSA-N", "inchi": "InChI=1S/C10H10ClN3S2/c1-14-10(15-2)13-9(16-14)12-8-5-3-7(11)4-6-8/h3-6H,1-2H3/b12-9+", "smiles": "CSC1=N\\C(=N/c2ccc(Cl)cc2)\\SN1C"}, {"compound_id": 3218039, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-HEXADECAOXAHENHEXACONTAN-1-OL", "inchikey": "DEISJDQNCOUQBO-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2322232, "pref_name": "KETOPROFEN SODIUM", "inchikey": "OAPDLBHLMVYMCW-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H14O3.Na/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;/h2-11H,1H3,(H,18,19);/q;+1/p-1", "smiles": "CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1.[Na+]"}, {"compound_id": 3247565, "pref_name": "FLUDOREX", "inchikey": "CXLOIJUDIPVKOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14F3NO/c1-15-7-10(16-2)8-4-3-5-9(6-8)11(12,13)14/h3-6,10,15H,7H2,1-2H3", "smiles": "CNCC(OC)c1cccc(c1)C(F)(F)F"}, {"compound_id": 3448211, "pref_name": "2,2-DICHLORO-1-ETHYL-3-METHYL-N-(3,3,3-TRIFLUOROPROPYL)CYCLOPROPANECARBOXAMIDE", "inchikey": "VUGAXMLQZUVBKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14Cl2F3NO/c1-3-8(6(2)10(8,11)12)7(17)16-5-4-9(13,14)15/h6H,3-5H2,1-2H3,(H,16,17)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCC(F)(F)F"}, {"compound_id": 3205661, "pref_name": "N-(N-L-LEUCYLGLYCYL)GLYCINE", "inchikey": "VWHGTYCRDRBSFI-ZETCQYMHSA-N", "inchi": "InChI=1/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)", "smiles": "O=C(O)CNC(=O)CNC(=O)C(N)CC(C)C"}, {"compound_id": 3202051, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4,4'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[3-HYDROXY-N-PHENYL-", "inchikey": "FUWKVWMULKARSR-UHFFFAOYSA-N", "inchi": "InChI=1/C48H36N6O6/c1-59-41-27-29(21-23-39(41)51-53-43-35-19-11-9-13-31(35)25-37(45(43)55)47(57)49-33-15-5-3-6-16-33)30-22-24-40(42(28-30)60-2)52-54-44-36-20-12-10-14-32(36)26-38(46(44)56)48(58)50-34-17-7-4-8-18-34/h3-28,55-56H,1-2H3,(H,49,57)(H,50,58)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC=4C=CC(=CC4OC)C5=CC=C(N=NC6=C(O)C(=CC=7C=CC=CC76)C(=O)NC=8C=CC=CC8)C(OC)=C5)=C2O"}, {"compound_id": 3428950, "pref_name": "2,5-BIS(2-METHYLAZIRIDIN-1-YL)-3,6-DI(PYRROLIDIN-1-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "WRPYBPVMOFFOAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N4O2/c1-13-11-23(13)17-15(21-7-3-4-8-21)20(26)18(24-12-14(24)2)16(19(17)25)22-9-5-6-10-22/h13-14H,3-12H2,1-2H3", "smiles": "CC1CN1C2=C(N3CCCC3)C(=O)C(=C(N4CCCC4)C2=O)N5CC5C"}, {"compound_id": 3202474, "pref_name": "LEAD BIS(DIISONONYLNAPHTHALENESULPHONATE)", "inchikey": "JHKVPACJVPHLPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H44O3S/c1-22(2)15-9-5-7-11-17-24-21-25-18-13-14-20-27(25)28(32(29,30)31)26(24)19-12-8-6-10-16-23(3)4/h13-14,18,20-23H,5-12,15-17,19H2,1-4H3,(H,29,30,31)", "smiles": "[Pb++].CC(C)CCCCCCc1cc2ccccc2c(c1CCCCCCC(C)C)[S]([O-])(=O)=O.CC(C)CCCCCCc3cc4ccccc4c(c3CCCCCCC(C)C)[S]([O-])(=O)=O"}, {"compound_id": 3203228, "pref_name": "1-BROMONAPHTHALENE", "inchikey": "DLKQHBOKULLWDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H", "smiles": "BrC1=CC=CC=2C=CC=CC12"}, {"compound_id": 3251744, "pref_name": "TIMELOTEM", "inchikey": "ICHHTOMWWAMJQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FN3S/c1-20-6-7-21-13(11-20)10-19-17(16-3-2-8-22-16)14-5-4-12(18)9-15(14)21/h2-5,8-9,13H,6-7,10-11H2,1H3", "smiles": "CN1CCN2C(CN=C(c3sccc3)c4ccc(F)cc24)C1"}, {"compound_id": 3444648, "pref_name": "5-METHYL-1-(PYRIDIN-3-YL CARBONYL)-4-PYRAZOLINE-3-(2H)-ONE", "inchikey": "GNGDCRZRBIPFLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O2/c1-7-5-9(14)12-13(7)10(15)8-3-2-4-11-6-8/h2-6H,1H3,(H,12,14)", "smiles": "CC1=CC(=O)NN1C(=O)c2cccnc2"}, {"compound_id": 3211272, "pref_name": "NAPROXEN ", "inchikey": "CMWTZPSULFXXJA-VIFPVBQESA-N", "inchi": "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1", "smiles": "O=C([C@@H](C)C1=CC(C=C2)=C(C=C1)C=C2OC)O"}, {"compound_id": 3443644, "pref_name": "1-CHLORO-4-CYANO-2-(2-CHLOROETHYL)-3-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-8-CARBOXYLIC ACID", "inchikey": "BUKJCOGUWUDWIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl2N3O2/c1-8-10(4-5-17)14(18)21-13-6-9(16(22)23)2-3-12(13)20-15(21)11(8)7-19/h2-3,6H,4-5H2,1H3,(H,22,23)", "smiles": "Cc1c(CCCl)c(Cl)n2c3cc(ccc3nc2c1C#N)C(=O)O"}, {"compound_id": 3455525, "pref_name": "5-METHOXY-2-((5-(PYRIDIN-3-YL)-2H-PYRROL-4(3H)-YLIDENE)METHYL)PHENOL", "inchikey": "RZAXGEHEJCMSTE-UKTHLTGXSA-N", "inchi": "InChI=1S/C17H16N2O2/c1-21-15-5-4-12(16(20)10-15)9-13-6-8-19-17(13)14-3-2-7-18-11-14/h2-5,7,9-11,20H,6,8H2,1H3/b13-9+", "smiles": "COc1ccc(\\C=C\\2/CCN=C2c3cccnc3)c(O)c1"}, {"compound_id": 3216056, "pref_name": "2-[N-(2-CYANOETHYL)-4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-3-METHYLANILINO]ETHYL ACETATE", "inchikey": "BQGIQKLMWPNCNV-UHFFFAOYSA-N", "inchi": "InChI=1/C20H19Cl2N5O4/c1-13-10-15(26(7-3-6-23)8-9-31-14(2)28)4-5-19(13)24-25-20-17(21)11-16(27(29)30)12-18(20)22/h4-5,10-12H,3,7-9H2,1-2H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=C(Cl)C=C(C=C2Cl)[N+](=O)[O-])C(=C1)C)CCOC(=O)C"}, {"compound_id": 3196110, "pref_name": "ZIRCONIUM OXIDE", "inchikey": "MCMNRKCIXSYSNV-UHFFFAOYSA-N", "inchi": "InChI=1S/2O.Zr", "smiles": "O=[Zr]=O"}, {"compound_id": 3212569, "pref_name": "TRISODIUM 6-AMINO-5-[[5-[[5-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-2-SULPHONATOPHENYL]AMINO]-2-SULPHONATOPHENYL]AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "CQZKCYGIFGZYRT-UHFFFAOYSA-K", "inchi": "InChI=1/C26H18ClF2N7O9S3.3Na/c27-22-24(28)33-26(29)34-25(22)32-13-5-8-20(47(40,41)42)17(10-13)31-12-4-9-21(48(43,44)45)18(11-12)35-36-23-15-2-1-3-19(46(37,38)39)14(15)6-7-16(23)30;;;/h1-11,31H,30H2,(H,32,33,34)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1N=NC=2C(N)=CC=C3C2C=CC=C3S(=O)(=O)[O-])NC4=CC(=CC=C4S(=O)(=O)[O-])NC=5N=C(F)N=C(F)C5Cl"}, {"compound_id": 3426933, "pref_name": "4'-METHOXYCHALCONE", "inchikey": "KJHHAPASNNVTSN-KPKJPENVSA-N", "inchi": "InChI=1S/C16H14O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12H,1H3/b12-7+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3221967, "pref_name": "2,3,4,5,6,7,8,9,10,11,12,13-DODECAHYDRO-3-METHYL-1H-CYCLOPENT-1-YLCYCLODODECEN-1-ONE", "inchikey": "RSJCZMMJWOHZNN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O/c1-13-12-16(17)15-11-9-7-5-3-2-4-6-8-10-14(13)15/h13H,2-12H2,1H3", "smiles": "O=C1C2=C(CCCCCCCCCC2)C(C)C1"}, {"compound_id": 3455841, "pref_name": "1-(5-(4-METHOXYPHENYLAMINO)-2,2-DIMETHYL-1,3,4-THIADIAZOL-3(2H)-YL)-2-(M-TOLYLOXY)ETHANONE", "inchikey": "GYRJWHPTPQSWHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O3S/c1-14-6-5-7-17(12-14)26-13-18(24)23-20(2,3)27-19(22-23)21-15-8-10-16(25-4)11-9-15/h5-12H,13H2,1-4H3,(H,21,22)", "smiles": "COc1ccc(NC2=NN(C(=O)COc3cccc(C)c3)C(C)(C)S2)cc1"}, {"compound_id": 3207741, "pref_name": "N-[2-[(2-CHLORO-4-NITROPHENYL)AZO]-5-[(PHENYLMETHYL)ALLYLAMINO]PHENYL]ACETAMIDE", "inchikey": "JJYPRBNBVAHUKA-UHFFFAOYSA-N", "inchi": "InChI=1/C24H22ClN5O3/c1-3-13-29(16-18-7-5-4-6-8-18)19-9-12-23(24(15-19)26-17(2)31)28-27-22-11-10-20(30(32)33)14-21(22)25/h3-12,14-15H,1,13,16H2,2H3,(H,26,31)", "smiles": "O=C(NC1=CC(=CC=C1N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])N(CC=C)CC=3C=CC=CC3)C"}, {"compound_id": 3221925, "pref_name": "4-((4,5-DIHYDRO-3-METHOXY-4-METHYL-5-OXO-1H-1,2,4-TRIAZOL-1-YL)CARBONYLSULFAMOYL)-5-METHYLTHIOPHENE-3-CARBOXYLIC ACID", "inchikey": "GLDAZAQRGCSFNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O7S2/c1-5-7(6(4-23-5)8(16)17)24(20,21)13-9(18)15-11(19)14(2)10(12-15)22-3/h4H,1-3H3,(H,13,18)(H,16,17)", "smiles": "COc1nn(C(=O)NS(=O)(=O)c2c(C)scc2C(O)=O)c(=O)n1C"}, {"compound_id": 2321537, "pref_name": "AM-461", "inchikey": "SDHFXINHZHARIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H33NO5S/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28)", "smiles": "COc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C"}, {"compound_id": 3224820, "pref_name": "BUTANOIC ACID, 2-METHYLENE-, 2-METHYL-2-PROPENYL ESTER", "inchikey": "BARNBGGAMAZLDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-5-8(4)9(10)11-6-7(2)3/h2,4-6H2,1,3H3", "smiles": "CCC(=C)C(=O)OCC(=C)C"}, {"compound_id": 2319688, "pref_name": "VALEMETOSTAT TOSYLATE", "inchikey": "JSBKGJUYSLVFPF-WJQUPPJOSA-N", "inchi": "InChI=1S/C26H34ClN3O4.C7H8O3S/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32);2-5H,1H3,(H,8,9,10)/t17-,18-,26-;/m1./s1", "smiles": "Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1.Cc1ccc(S(=O)(=O)O)cc1"}, {"compound_id": 3244625, "pref_name": "4,5-EPOXYHEXAN-3-ONE", "inchikey": "AYDFAMFONQBYIC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O2/c1-3-5(7)6-4(2)8-6/h4,6H,3H2,1-2H3", "smiles": "O=C(CC)C1OC1C"}, {"compound_id": 3456436, "pref_name": "1,1,1-TRIFLUORO-3-(4-FLUOROPHENYLTHIO)PROPAN-2-ONE", "inchikey": "ADGXRZIMBFPUNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6F4OS/c10-6-1-3-7(4-2-6)15-5-8(14)9(11,12)13/h1-4H,5H2", "smiles": "Fc1ccc(SCC(=O)C(F)(F)F)cc1"}, {"compound_id": 3453304, "pref_name": "2-CYANO-5-(DIMETHYLAMINO)-N-ISOPROPYL-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "OLFXEBZIZYIZGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N3OS2/c1-8(2)13-10(15)11(7-12)16-5-9(6-17-11)14(3)4/h8-9H,5-6H2,1-4H3,(H,13,15)", "smiles": "CC(C)NC(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3256949, "pref_name": "5,8-DIHYDRO-1-NAPHTHOL", "inchikey": "OAHLLHJOPUWLKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-3,5,7,11H,4,6H2", "smiles": "Oc1cccc2c1CC=CC2"}, {"compound_id": 3248759, "pref_name": "ACETAMIDE, 2-CHLORO-N-(2,4-DIMETHYLPHENYL)-", "inchikey": "MZTGUDQVUJJYCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO/c1-7-3-4-9(8(2)5-7)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)", "smiles": "Cc1cc(C)c(NC(=O)CCl)cc1"}, {"compound_id": 3203786, "pref_name": "MERCURY DICYANIDE", "inchikey": "HLWYJVCWMIOPPZ-UHFFFAOYSA-N", "inchi": "InChI=1/2CN.Hg/c2*1-2;/q2*-1;+2", "smiles": "[Hg+2].[C-]#N.[C-]#N"}, {"compound_id": 3446294, "pref_name": "(2S,3R)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(1-(FURAN-2-YL)-3-P-TOLYLUREIDO)-3-METHYLPENTANAMIDE", "inchikey": "QUQJZEZFDLIHRY-XMTDRMNBSA-N", "inchi": "InChI=1S/C35H44N4O8/c1-6-22(3)28(39(27-13-10-18-43-27)34(42)37-24-16-14-21(2)15-17-24)32(41)38-25(19-26(36)40)29-30(44-20-23-11-8-7-9-12-23)31-33(45-29)47-35(4,5)46-31/h7-18,22,25,28-31,33H,6,19-20H2,1-5H3,(H2,36,40)(H,37,42)(H,38,41)/t22-,25+,28+,29+,30-,31+,33+/m1/s1", "smiles": "CC[C@@H](C)[C@H](N(C(=O)Nc1ccc(C)cc1)c2occc2)C(=O)N[C@@H](CC(=O)N)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5"}, {"compound_id": 3432353, "pref_name": "1-(4,5-DIHYDRO-5-(3,4-DIMETHOXYPHENYL)-3-(NAPHTH-1-YL)-1H-PYRAZOL-1-YL)ETHANONE ", "inchikey": "QGAQAQGBKKRHFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O3/c1-15(26)25-21(17-11-12-22(27-2)23(13-17)28-3)14-20(24-25)19-10-6-8-16-7-4-5-9-18(16)19/h4-13,21H,14H2,1-3H3", "smiles": "COc1ccc(cc1OC)C2CC(=NN2C(=O)C)c3cccc4ccccc34"}, {"compound_id": 3204225, "pref_name": "2,6-PYRIDINEDICARBOXYLIC ACID", "inchikey": "WJJMNDUMQPNECX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)", "smiles": "OC(=O)c1cccc(n1)C(O)=O"}, {"compound_id": 3440384, "pref_name": "CALCIUM HYPOCHLORIDE", "inchikey": "ZKQDCIXGCQPQNV-UHFFFAOYSA-N", "inchi": "InChI=1S/Ca.2ClO/c;2*1-2/q+2;2*-1", "smiles": "[Ca+2].[O-]Cl.[O-]Cl"}, {"compound_id": 3209995, "pref_name": "3-(TERT-BUTYLAMINO)-5-METHYLISOXAZOLE", "inchikey": "HNVLZJHZDQYSQR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14N2O/c1-6-5-7(10-11-6)9-8(2,3)4/h5H,1-4H3,(H,9,10)", "smiles": "N=1OC(=CC1NC(C)(C)C)C"}, {"compound_id": 3246204, "pref_name": "MERCAPTOPROPANOL", "inchikey": "AEUVIXACNOXTBX-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8OS/c1-2-3(4)5/h3-5H,2H2,1H3", "smiles": "OC(S)CC"}, {"compound_id": 3247655, "pref_name": "3-{3-[3-(HEXOPYRANOSYLOXY)-2-OXOPROPOXY]PROPOXY}-5,14-DIHYDROXY-19-OXOCARD-20(22)-ENOLIDE", "inchikey": "WMNSAMZNLDKVOZ-UHFFFAOYSA-N", "smiles": "CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)OCCCOCC(=O)COC6C(C(C(C(O6)CO)O)O)O)C=O)O"}, {"compound_id": 3250883, "pref_name": "BENZO[B]NAPHTHO[2,1-D]FURAN", "inchikey": "BCBSVZISIWCHFM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H10O/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H", "smiles": "O1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13"}, {"compound_id": 3255679, "pref_name": "ISOBUTYLIDENE DIUREA", "inchikey": "QFHMNFAUXJAINK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12)", "smiles": "CC(C)C(NC(N)=O)NC(N)=O"}, {"compound_id": 3210321, "pref_name": "N-[2-HYDROXY-3-[(2-METHYL-1-OXOALLYL)OXY]PROPYL]-N-PHENYLGLYCINE", "inchikey": "GPLACOONWGSIIP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19NO5/c1-11(2)15(20)21-10-13(17)8-16(9-14(18)19)12-6-4-3-5-7-12/h3-7,13,17H,1,8-10H2,2H3,(H,18,19)", "smiles": "O=C(O)CN(C=1C=CC=CC1)CC(O)COC(=O)C(=C)C"}, {"compound_id": 3453302, "pref_name": "2-CYANO-5-(DIMETHYLAMINO)-N-ETHYL-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "NVAZYOSQAVXSFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N3OS2/c1-4-12-9(14)10(7-11)15-5-8(6-16-10)13(2)3/h8H,4-6H2,1-3H3,(H,12,14)", "smiles": "CCNC(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3249857, "pref_name": "2,3'-BIPYRIDINE", "inchikey": "VEKIYFGCEAJDDT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H", "smiles": "N1=CC=CC(=C1)C=2N=CC=CC2"}, {"compound_id": 2128673, "pref_name": "VINFLUNINE", "inchikey": "NMDYYWFGPIMTKO-KLCPSUAYSA-N", "inchi": "InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1", "smiles": "CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32"}, {"compound_id": 3256184, "pref_name": "ETHABOXAM", "inchikey": "NQRFDNJEBWAUBL-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H16N4OS2/c1-3-9-12(21-14(18-9)16-4-2)13(19)17-10(8-15)11-6-5-7-20-11/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19)/t10-/m0/s1", "smiles": "CCNc1nc(CC)c(s1)C(=O)NC(C#N)c1cccs1"}, {"compound_id": 3209326, "pref_name": "ALTOQUALINE", "inchikey": "FPSZSEINEGCRIJ-IRLDBZIGSA-N", "inchi": "InChI=1S/C27H36N2O8/c1-8-34-24-18-17(19(28)25(35-9-2)26(24)36-10-3)27(30)37-22(18)20-16-14(11-12-29(20)4)13-15(31-5)21(32-6)23(16)33-7/h13,20,22H,8-12,28H2,1-7H3/t20-,22+/m1/s1", "smiles": "CCOc1c(N)c2C(=O)O[C@H]([C@@H]3N(C)CCc4cc(OC)c(OC)c(OC)c34)c2c(OCC)c1OCC"}, {"compound_id": 3214424, "pref_name": "4-HYDROXY-4'-CHLOROBENZOPHENONE", "inchikey": "RUETVLNXAGWCDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,15H", "smiles": "Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3458469, "pref_name": "(2S)-2-{2-[11-({[(1S)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]CARBAMOYL}METHYL)-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL]ACETAMIDO}-3-(4-HYDROXYPHENYL)PROPANOIC ACID", "inchikey": "FTGWUUDWGSZPSO-RHMURZCASA-N", "inchi": "InChI=1S/C33H36N2O10/c36-16-5-1-14(2-6-16)9-20(30(40)41)34-22(38)12-32(44)26-18-11-19-25-24(18)28(32)29(25)33(45,27(19)26)13-23(39)35-21(31(42)43)10-15-3-7-17(37)8-4-15/h1-8,18-21,24-29,36-37,44-45H,9-13H2,(H,34,38)(H,35,39)(H,40,41)(H,42,43)/t18?,19?,20-,21-,24?,25?,26?,27?,28?,29?,32?,33?/m0/s1", "smiles": "OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC2(O)C3C4CC5C6C4C2C6C(O)(CC(=O)N[C@@H](Cc7ccc(O)cc7)C(=O)O)C35"}, {"compound_id": 3240996, "pref_name": "LITHIUM, HEXYL-", "smiles": "CCCCCC"}, {"compound_id": 3247132, "pref_name": "4-AMINO-3-ACETAMIDO-2-(1,2,3-TRIHYDROXYPROPYL)-3,4-DIHYDRO-2H-PYRAN-6-CARBOXYLIC ACID", "inchikey": "NKENBBIXEGPQLS-UFGQHTETSA-N", "inchi": "InChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO"}, {"compound_id": 3260216, "pref_name": "2,4-BIS(BENZYL)PYRIDINE", "inchikey": "FXGBAEGZOCVPCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N/c1-3-7-16(8-4-1)13-18-11-12-20-19(15-18)14-17-9-5-2-6-10-17/h1-12,15H,13-14H2", "smiles": "C(c1ccccc1)c1cc(Cc2ccccc2)ncc1"}, {"compound_id": 3430949, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(CHROMAN-4-YLAMINO)-1-ISOPROPYLCYCLOPENTANECARBOXAMIDE", "inchikey": "XPNTZDKIYNVUSU-NSULSOORSA-N", "inchi": "InChI=1S/C27H30F6N2O2/c1-16(2)25(9-7-20(14-25)35-22-8-10-37-23-6-4-3-5-21(22)23)24(36)34-15-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h3-6,11-13,16,20,22,35H,7-10,14-15H2,1-2H3,(H,34,36)/t20-,22?,25+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCOc3ccccc23)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3233314, "pref_name": "XYLENESULFONIC ACID", "inchikey": "ZZXDRXVIRVJQBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3S/c1-6-4-3-5-8(7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)", "smiles": "Cc1cccc(c1C)S(O)(=O)=O"}, {"compound_id": 3199572, "pref_name": "UREA, N'-(3-CHLOROPHENYL)-N,N-DIMETHYL-", "inchikey": "QLQDWOFJALEHSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,13)", "smiles": "CN(C)C(=O)Nc1cccc(Cl)c1"}, {"compound_id": 3444453, "pref_name": "6-(4-IODOPHENYLAMINO)QUINAZOLINE-5,8-DIONE", "inchikey": "ZVPFIAPISBQYED-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8IN3O2/c15-8-1-3-9(4-2-8)18-11-5-12(19)13-10(14(11)20)6-16-7-17-13/h1-7,18H", "smiles": "Ic1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1"}, {"compound_id": 3249163, "pref_name": "L-2-(2-AMINO-1,4,5,6-TETRAHYDRO-4-PYRIMIDINYL)-N-[[(1-CARBOXY-3-METHYLBUTYL)AMINO]CARBONYL]GLYCYL-N1-(1-METHYL-2-OXOETHYL)-L-GLUTAMAMIDE, STEREOISOMER", "inchikey": "LFSCJWGKBOSDAO-UHFFFAOYSA-N", "inchi": "InChI=1/C21H36N8O7/c1-11(2)8-13(17(33)34)27-20(36)25-9-16(32)29-21(6-4-15(22)31,18(35)26-12(3)10-30)14-5-7-24-19(23)28-14/h10-14H,4-9H2,1-3H3,(H2,22,31)(H,26,35)(H,29,32)(H,33,34)(H3,23,24,28)(H2,25,27,36)", "smiles": "O=CC(NC(=O)C(NC(=O)CNC(=O)NC(C(=O)O)CC(C)C)(CCC(=O)N)C1N=C(N)NCC1)C"}, {"compound_id": 3227543, "pref_name": "PHENOL, 3-PENTYL-", "inchikey": "LWZQGUMHXPGQAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-2-3-4-6-10-7-5-8-11(12)9-10/h5,7-9,12H,2-4,6H2,1H3", "smiles": "CCCCCc1cccc(O)c1"}, {"compound_id": 3226515, "pref_name": "2-IODOPROPENE", "inchikey": "KWAHADSKPFGJQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5I/c1-3(2)4/h1H2,2H3", "smiles": "CC(=C)I"}, {"compound_id": 3246166, "pref_name": "METHYLPARAOXON", "inchikey": "BAFQDKPJKOLXFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3", "smiles": "COP(=O)(OC)Oc1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3211873, "pref_name": "1-(1,2,3,5,6,7,8,8A-OCTAHYDRO-8,8-DIMETHYL-2-NAPHTHYL)ETHAN-1-ONE", "inchikey": "IPORRAYCGUICSV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-10(15)12-7-6-11-5-4-8-14(2,3)13(11)9-12/h6,12-13H,4-5,7-9H2,1-3H3", "smiles": "O=C(C)C1CC=C2CCCC(C)(C)C2C1"}, {"compound_id": 3257767, "pref_name": "DODECANEDIOIC ACID, COMPOUND WITH HEXANE-1,6-DIAMINE (1:1)", "inchikey": "ZMUCVNSKULGPQG-UHFFFAOYSA-N", "smiles": "NCCCCCCN.OC(=O)CCCCCCCCCCC(O)=O"}, {"compound_id": 3224499, "pref_name": "5-AMINO-2-CHLOROPYRIDINE", "inchikey": "QAJYCQZQLVENRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClN2/c6-5-2-1-4(7)3-8-5/h1-3H,7H2", "smiles": "Nc1cnc(Cl)cc1"}, {"compound_id": 3211210, "pref_name": "6-CHLORO-7,8-DIHYDROXY-3-ALLYL-1-PHENYL-2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPINE", "inchikey": "HJWHHQIVUHOBQN-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2", "smiles": "OC1=CC2=C(CCN(CC=C)CC2C2=CC=CC=C2)C(Cl)=C1O"}, {"compound_id": 3446784, "pref_name": "ETHYL N-[(N-OCTYLOXYCARBONYL-METHYLAMINO)SULFENYL]-2-(4-PHENOXYPHENOXY)ETHYL CARBAMATE", "inchikey": "UQHXICJFFVWIRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H38N2O6S/c1-4-6-7-8-9-13-21-34-26(30)28(3)36-29(27(31)32-5-2)20-22-33-23-16-18-25(19-17-23)35-24-14-11-10-12-15-24/h10-12,14-19H,4-9,13,20-22H2,1-3H3", "smiles": "CCCCCCCCOC(=O)N(C)SN(CCOc1ccc(Oc2ccccc2)cc1)C(=O)OCC"}, {"compound_id": 3192870, "pref_name": "METHYL 3-(3-CARBAMIMIDOYLPHENYL)-2-[2-(4-METHYLBENZENESULFONAMIDO)ACETAMIDO]PROPANOATE", "inchikey": "YAEIKQDHLCFGAA-KRWDZBQOSA-N", "inchi": "InChI=1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1", "smiles": "COC(=O)[C@H](Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3437534, "pref_name": "2-[2-(3-IMIDAZOL-1-YL-PROPOXY)BENZYLIDENE]-INDAN-1-ONE", "inchikey": "GNSPUDULHOMIMP-XDJHFCHBSA-N", "inchi": "InChI=1S/C22H20N2O2/c25-22-19(14-17-6-1-3-8-20(17)22)15-18-7-2-4-9-21(18)26-13-5-11-24-12-10-23-16-24/h1-4,6-10,12,15-16H,5,11,13-14H2/b19-15+", "smiles": "O=C1\\C(=C\\c2ccccc2OCCCn3ccnc3)\\Cc4ccccc14"}, {"compound_id": 3238278, "pref_name": "DISODIUM 4,4'-[(9,10-DIHYDRO-9,10-DIOXO-1,8-ANTHRYLENE)DIIMINO]BIS(TOLUENE-3-SULPHONATE)", "inchikey": "YNGLNEKOLUONLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N2O8S2/c1-15-9-11-19(23(13-15)39(33,34)35)29-21-7-3-5-17-25(21)28(32)26-18(27(17)31)6-4-8-22(26)30-20-12-10-16(2)14-24(20)40(36,37)38/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38)", "smiles": "[Na+].[Na+].Cc1ccc(Nc2cccc3C(=O)c4cccc(Nc5ccc(C)cc5[S]([O-])(=O)=O)c4C(=O)c23)c(c1)[S]([O-])(=O)=O"}, {"compound_id": 3258932, "pref_name": "DIFLUANAZINE", "inchikey": "ITBCJAOQRBZXQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2", "smiles": "Fc1ccc(cc1)C(CCCN2CCN(CCNc3ccccc3)CC2)c4ccc(F)cc4"}, {"compound_id": 3245469, "pref_name": "P-ANISYL THIOPHEN-2-YL KETONE", "inchikey": "KYVBFEMQEUXVQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2S/c1-14-10-6-4-9(5-7-10)12(13)11-3-2-8-15-11/h2-8H,1H3", "smiles": "COc1ccc(cc1)C(=O)c1cccs1"}, {"compound_id": 3245428, "pref_name": ".ALPHA.-MYRCENE", "inchikey": "VYBREYKSZAROCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5H,1-2,4,6-8H2,3H3", "smiles": "CC(=C)CCCC(=C)C=C"}, {"compound_id": 3215730, "pref_name": "1-PROPENE, 3,3'-THIOBIS-", "inchikey": "UBJVUCKUDDKUJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2", "smiles": "C=CCSCC=C"}, {"compound_id": 3249440, "pref_name": "(2-NITROPHENYL)ACETONITRILE", "inchikey": "YPRFCQAWSNWRLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2", "smiles": "[O-][N+](=O)c1c(CC#N)cccc1"}, {"compound_id": 3261866, "pref_name": "3-(3-ISOPROPYLPHENYL)BUTANAL", "inchikey": "OHRBQTOZYGEWCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-10(2)12-5-4-6-13(9-12)11(3)7-8-14/h4-6,8-11H,7H2,1-3H3", "smiles": "CC(C)c1cccc(c1)C(C)CC=O"}, {"compound_id": 3232353, "pref_name": "BIS(4-CHLOROBENZOIC) ANHYDRIDE", "inchikey": "MWUSAETYTBNPDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2O3/c15-11-5-1-9(2-6-11)13(17)19-14(18)10-3-7-12(16)8-4-10/h1-8H", "smiles": "Clc1ccc(cc1)C(=O)OC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3239918, "pref_name": "FUBERIDAZOLE", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)", "smiles": "C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3"}, {"compound_id": 3235494, "pref_name": "DINITROSOPIPERAZINE", "inchikey": "WNSYEWGYAFFSSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H2", "smiles": "O=NN1CCN(CC1)N=O"}, {"compound_id": 3452491, "pref_name": "DIETHYL 4-(4-(2-(BENZYLAMINO)-2-OXOETHOXY)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "MTJUXJYJYYNXRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H32N2O6/c1-5-34-27(32)24-18(3)30-19(4)25(28(33)35-6-2)26(24)21-12-14-22(15-13-21)36-17-23(31)29-16-20-10-8-7-9-11-20/h7-15,26,30H,5-6,16-17H2,1-4H3,(H,29,31)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)NCc3ccccc3)cc2)C(=O)OCC)C"}, {"compound_id": 3439327, "pref_name": "(3-(1H-BENZO[D]IMIDAZOL-2-YL)-5-PHENYL-4,5-DIHYDRO-1HPYRAZOL-1-YL)(PYRIDIN-4-YL)-METHANONE", "inchikey": "CGBVXXQCJLJGNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N5O/c28-22(16-10-12-23-13-11-16)27-20(15-6-2-1-3-7-15)14-19(26-27)21-24-17-8-4-5-9-18(17)25-21/h1-13,20H,14H2,(H,24,25)", "smiles": "O=C(N1N=C(CC1c2ccccc2)c3nc4ccccc4[nH]3)c5ccncc5"}, {"compound_id": 3217032, "pref_name": "METOCLOPRAMIDE DIHYDROCHLORIDE", "inchikey": "HPPDSFRJRMUHSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22ClN3O2.2ClH/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);2*1H", "smiles": "Cl.Cl.CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC"}, {"compound_id": 3455832, "pref_name": "2-(2-CHLOROPHENOXY)-1-(5-(4-CHLOROPHENYLAMINO)-2,2-DIMETHYL-1,3,4-THIADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "RRBWOYVAGZLRKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2N3O2S/c1-18(2)23(16(24)11-25-15-6-4-3-5-14(15)20)22-17(26-18)21-13-9-7-12(19)8-10-13/h3-10H,11H2,1-2H3,(H,21,22)", "smiles": "CC1(C)SC(=NN1C(=O)COc2ccccc2Cl)Nc3ccc(Cl)cc3"}, {"compound_id": 2324965, "pref_name": "INAVOLISIB", "inchikey": "SGEUNORSOZVTOL-CABZTGNLSA-N", "inchi": "InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1", "smiles": "C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O"}, {"compound_id": 3433639, "pref_name": "METHYL(E,E)-ALPHA-(METHOXYIMINO)-2-[(((1-(6-FLUORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL]BENZENEACETATE", "inchikey": "GSANVXIRAORRON-ASFQDVQESA-N", "inchi": "InChI=1S/C22H21FN2O4/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)24-29-13-16-6-4-5-7-20(16)21(25-28-3)22(26)27-2/h4-10,12H,11,13H2,1-3H3/b24-14+,25-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1CO\\N=C(/C)\\C2=Cc3ccc(F)cc3C2"}, {"compound_id": 3211781, "pref_name": "N,N,2-TRIMETHYLPROPIONAMIDE", "inchikey": "GXMIHVHJTLPVKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO/c1-5(2)6(8)7(3)4/h5H,1-4H3", "smiles": "CC(C)C(=O)N(C)C"}, {"compound_id": 3214053, "pref_name": "BENZENESULFONIC ACID, 2-AMINO-, 2-CHLOROPHENYL ESTER", "inchikey": "PYHMYLMGXGHSBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClNO3S/c13-9-5-1-3-7-11(9)17-18(15,16)12-8-4-2-6-10(12)14/h1-8H,14H2", "smiles": "Nc1c(cccc1)S(=O)(=O)Oc1c(Cl)cccc1"}, {"compound_id": 3232687, "pref_name": "4-ETHOXY-2-NITROANILINE", "inchikey": "ISFYBUAVOZFROB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O3/c1-2-13-6-3-4-7(9)8(5-6)10(11)12/h3-5H,2,9H2,1H3", "smiles": "CCOc1cc(c(N)cc1)[N+](=O)[O-]"}, {"compound_id": 3206771, "pref_name": "2-(DIMETHYLAMINO)-N-[4-HYDROXY-3-[1-OXO-3-[3-(TRIFLUOROMETHYL)PHENYL]ALLYL]PHENYL]ACETAMIDE", "inchikey": "IKZAYYJKUYPUIQ-SOFGYWHQSA-N", "inchi": "InChI=1/C20H19F3N2O3/c1-25(2)12-19(28)24-15-7-9-18(27)16(11-15)17(26)8-6-13-4-3-5-14(10-13)20(21,22)23/h3-11,27H,12H2,1-2H3,(H,24,28)", "smiles": "O=C(C=CC1=CC=CC(=C1)C(F)(F)F)C2=CC(=CC=C2O)NC(=O)CN(C)C"}, {"compound_id": 3204981, "pref_name": "BIS(2,4-DICHLORO-5-NITROPHENYL) CARBONATE", "inchikey": "CVUDBPILLYLOSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4Cl4N2O7/c14-5-1-7(16)11(3-9(5)18(21)22)25-13(20)26-12-4-10(19(23)24)6(15)2-8(12)17/h1-4H", "smiles": "[O-][N+](=O)c1cc(OC(=O)Oc2cc(c(Cl)cc2Cl)[N+]([O-])=O)c(Cl)cc1Cl"}, {"compound_id": 3213397, "pref_name": "1,1'-(1,4-CYCLOHEXADIENE-1,4-DIYL)BISETHAN-1-ONE", "inchikey": "JRGFOBIHGPTUFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3,6H,4-5H2,1-2H3", "smiles": "CC(=O)C1=CCC(=CC1)C(=O)C"}, {"compound_id": 3247230, "pref_name": "HYDROXYAMPHETAMIDE", "inchikey": "GIKNHHRFLCDOEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3", "smiles": "CC(N)Cc1ccc(O)cc1"}, {"compound_id": 3428347, "pref_name": "PENTANOIC ACID (4-BROMO-3-{3-ETHYL-4-[3-FLUORO-2'-(2-FLUORO-BENZOYLSULFAMOYL)-BIPHENYL-4-YLMETHYL]-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL}-PHENYL)-AMIDE ", "inchikey": "RGSWLSVTRUVUDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H32BrF2N5O5S/c1-3-5-14-33(44)39-24-17-18-27(36)30(20-24)43-35(46)42(32(4-2)40-43)21-23-16-15-22(19-29(23)38)25-10-7-9-13-31(25)49(47,48)41-34(45)26-11-6-8-12-28(26)37/h6-13,15-20H,3-5,14,21H2,1-2H3,(H,39,44)(H,41,45)", "smiles": "CCCCC(=O)Nc1ccc(Br)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5F)C2=O"}, {"compound_id": 3219625, "pref_name": "1,6-DIBROMODODECAFLUOROHEXANE", "inchikey": "SWAPKQWKFYIOJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Br2F12/c7-5(17,18)3(13,14)1(9,10)2(11,12)4(15,16)6(8,19)20", "smiles": "FC(F)(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br"}, {"compound_id": 3225294, "pref_name": "TP_8188", "inchikey": "JMQOBYJUDHTSFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23O4P/c1-13(2)15-8-10-17(11-9-15)21-23(19,20)22-18-7-5-6-16(12-18)14(3)4/h5-14H,1-4H3,(H,19,20)", "smiles": "CC(C)c1ccc(OP(O)(=O)Oc2cccc(c2)C(C)C)cc1"}, {"compound_id": 3255174, "pref_name": "(+)-3-(P-METHOXYPHENYL)-1-METHYLPROPYLAMINE", "inchikey": "JMHAKVPFYWWNOW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17NO/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-9H,3-4,12H2,1-2H3", "smiles": "O(C1=CC=C(C=C1)CCC(N)C)C"}, {"compound_id": 3229105, "pref_name": "4'-FLUORO-2-HYDROXY-4-METHOXYBENZOPHENONE", "inchikey": "HFSXVVWNCWOVJR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11FO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3", "smiles": "O=C(C1=CC=C(F)C=C1)C2=CC=C(OC)C=C2O"}, {"compound_id": 3216126, "pref_name": "1,1'-(2,2,2-TRICHLOROETHYLIDENE)BIS(P-FLUOROBENZENE)", "inchikey": "CLSXNIPAOWPLFR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9Cl3F2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13H", "smiles": "FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)C(Cl)(Cl)Cl"}, {"compound_id": 3431631, "pref_name": "S,S'-(8-ANILINO-8-OXOOCTANE-1,3-DIYL)DIETHANETHIOATE ", "inchikey": "WLSJHTFWYACOEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO3S2/c1-14(20)23-13-12-17(24-15(2)21)10-6-7-11-18(22)19-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-13H2,1-2H3,(H,19,22)", "smiles": "CC(=O)SCCC(CCCCC(=O)Nc1ccccc1)SC(=O)C"}, {"compound_id": 3442320, "pref_name": "12-(4-NITRO-PHENYL)-8,9,10,12-TETRAHYDRO-BENZO[A]XANTHENE-11-THIONE", "inchikey": "RMLZPTYKKXDZCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17NO3S/c25-24(26)16-11-8-15(9-12-16)21-22-17-5-2-1-4-14(17)10-13-19(22)27-18-6-3-7-20(28)23(18)21/h1-2,4-5,8-13,21H,3,6-7H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2C3=C(CCCC3=S)Oc4ccc5ccccc5c24"}, {"compound_id": 3208913, "pref_name": "BUDDLEDIN C", "inchikey": "KXSUIPOSVGSLQP-PGJRDNSLSA-N", "smiles": "C/C/1=CCCC(=C)[C@H]2CC([C@@H]2CC1=O)(C)C"}, {"compound_id": 2126017, "pref_name": "BMS-188797", "inchikey": "GMJWGJSDPOAZTP-MIDYMNAOSA-N", "inchi": "InChI=1S/C47H51NO15/c1-25-30(61-42(55)35(51)34(27-16-10-7-11-17-27)48-40(53)28-18-12-8-13-19-28)23-47(57)39(62-41(54)29-20-14-9-15-21-29)37-45(5,38(52)36(60-26(2)49)33(25)44(47,3)4)31(50)22-32-46(37,24-59-32)63-43(56)58-6/h7-21,30-32,34-37,39,50-51,57H,22-24H2,1-6H3,(H,48,53)/t30-,31-,32+,34-,35+,36+,37-,39-,45+,46-,47+/m0/s1", "smiles": "COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C"}, {"compound_id": 3214630, "pref_name": "(3,4,5,6-TETRAHYDROXYOXAN-2-YL)METHYL 2-[2-(4-CHLOROPHENYL)-6-(HYDROXYMETHYL)-6-METHYL-1-PHENYL-5,7-DIHYDROPYRROLIZIN-3-YL]ACETATE", "inchikey": "PRKFXPDIUDYFII-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32ClNO8/c1-29(15-32)12-20-24(16-5-3-2-4-6-16)23(17-7-9-18(30)10-8-17)19(31(20)14-29)11-22(33)38-13-21-25(34)26(35)27(36)28(37)39-21/h2-10,21,25-28,32,34-37H,11-15H2,1H3", "smiles": "CC1(Cc2c(c3ccccc3)c(c3ccc(cc3)Cl)c(CC(=O)OCC3C(C(C(C(O)O3)O)O)O)n2C1)CO"}, {"compound_id": 3250725, "pref_name": "(2,2-DIETHOXYETHYL)BENZENE", "inchikey": "FYERTDTXGGOMGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-3-13-12(14-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3", "smiles": "CCOC(Cc1ccccc1)OCC"}, {"compound_id": 3223168, "pref_name": "SODIUM HYDROXIDE", "inchikey": "HEMHJVSKTPXQMS-UHFFFAOYSA-M", "inchi": "InChI=1S/Na.H2O/h;1H2/q+1;/p-1", "smiles": "[OH-].[Na+]"}, {"compound_id": 3202651, "pref_name": "2,2-DICHLORO-N,N-DIETHYL-3-OXOBUTYRAMIDE", "inchikey": "FDPMTHLEABSCPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13Cl2NO2/c1-4-11(5-2)7(13)8(9,10)6(3)12/h4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)C(Cl)(Cl)C(=O)C"}, {"compound_id": 3426960, "pref_name": "E-COMBRETASTATIN A-4", "inchikey": "HVXBOLULGPECHP-AATRIKPKSA-N", "inchi": "InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5+", "smiles": "COc1ccc(\\C=C\\c2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3433064, "pref_name": "N-(4-(2-OXA-3-AZABICYCLO[3.1.0]HEX-3-EN-4-YL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "XVMITOBEQUYBIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F2N3O3/c19-12-2-1-3-13(20)15(12)17(24)22-18(25)21-10-6-4-9(5-7-10)16-11-8-14(11)26-23-16/h1-7,11,14H,8H2,(H2,21,22,24,25)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)C3=NOC4CC34"}, {"compound_id": 3123027, "pref_name": "BENAPENEM", "inchikey": "JNSMRGMLNPEWLR-PDCLSYJBSA-N", "inchi": "InChI=1S/C22H28N4O7S2/c1-10-17-16(11(2)27)21(29)26(17)18(22(30)31)19(10)34-13-7-15(24-9-13)20(28)25-8-12-3-5-14(6-4-12)35(23,32)33/h3-6,10-11,13,15-17,24,27H,7-9H2,1-2H3,(H,25,28)(H,30,31)(H2,23,32,33)/t10-,11-,13+,15+,16-,17-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCc4ccc(S(N)(=O)=O)cc4)C3)[C@H](C)[C@H]12"}, {"compound_id": 3247505, "pref_name": "BENSULTAP", "inchikey": "YFXPPSKYMBTNAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3", "smiles": "CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1"}, {"compound_id": 3223049, "pref_name": "NEMONAPRIDE", "inchikey": "KRVOJOCLBAAKSJ-RDTXWAMCSA-N", "inchi": "InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1", "smiles": "CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@@H]2C"}, {"compound_id": 3447303, "pref_name": "DUMNIN", "inchikey": "YSLLQQIZGNTXFC-QOEFBTDASA-N", "inchi": "InChI=1S/C38H44O11/c1-20(39)45-30-31-35(6,37-28(48-37)17-24(23-13-15-44-19-23)34(37,5)32(30)46-21(2)40)27(47-29(42)16-22-10-8-7-9-11-22)18-25-33(3,4)49-38(43)26(41)12-14-36(25,31)38/h7-11,13,15,19,24-25,27-28,30-32,43H,12,14,16-18H2,1-6H3/t24-,25+,27-,28+,30-,31+,32+,34+,35+,36-,37+,38-/m1/s1", "smiles": "CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)[C@H](C[C@@H]3O[C@]23[C@@]4(C)[C@@H](C[C@H]5C(C)(C)O[C@]6(O)C(=O)CC[C@]56[C@@H]14)OC(=O)Cc7ccccc7)c8cocc8"}, {"compound_id": 3431480, "pref_name": "KAVAIN", "inchikey": "XEAQIWGXBXCYFX-GUOLPTJISA-N", "inchi": "InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1", "smiles": "COC1=CC(=O)O[C@H](C1)\\C=C\\c2ccccc2"}, {"compound_id": 3453143, "pref_name": "ETHYL 2-AMINO-4-(2,6-DICHLORO(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-FLUOROPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "HONRYPQJQAFXFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27Cl2FN4O3/c1-4-39-28(38)25-23(19-12-15-11-16(30)5-10-20(15)34-26(19)31)24-21(13-29(2,3)14-22(24)37)36(27(25)33)35-18-8-6-17(32)7-9-18/h5-12,23,35H,4,13-14,33H2,1-3H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(F)cc2)C3=C(C1c4cc5cc(Cl)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3253793, "pref_name": "4-[3-(10H-PYRIDO[3,2-B][1,4]BENZOTHIAZIN-10-YL)PROPYL]PIPERAZINE-1-ETHANOL DIHYDROCHLORIDE", "inchikey": "KALFCGDVOYGROY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H26N4OS.2ClH/c25-16-15-23-13-11-22(12-14-23)9-4-10-24-17-5-1-2-6-18(17)26-19-7-3-8-21-20(19)24;;/h1-3,5-8,25H,4,9-16H2;2*1H", "smiles": "Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc4cccnc24)CC1"}, {"compound_id": 3455397, "pref_name": "2-HEXYL-6-PHENOXY-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "KGNBLRAUKHCVGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33NO3/c1-2-3-4-9-14-21-23(25)19(18-24-15-10-6-11-16-24)17-22(27-21)26-20-12-7-5-8-13-20/h5,7-8,12-13,17,21-22H,2-4,6,9-11,14-16,18H2,1H3", "smiles": "CCCCCCC1OC(Oc2ccccc2)C=C(CN3CCCCC3)C1=O"}, {"compound_id": 3123106, "pref_name": "LY-3499446", "inchikey": "YNBBKDMAVRSYRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClF2N6OS/c1-2-15(32)30-5-7-31(8-6-30)21-12-9-13(23)16(17(25)18(12)27-10-28-21)11-3-4-14(24)20-19(11)29-22(26)33-20/h2-4,9-10H,1,5-8H2,(H2,26,29)", "smiles": "C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)CC1"}, {"compound_id": 3435267, "pref_name": "3-((4-BROMOPHENYL)DISULFANYL)-5-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "JWAYRMUBDWOPKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8BrN3S2/c1-6-11-9(13-12-6)15-14-8-4-2-7(10)3-5-8/h2-5H,1H3,(H,11,12,13)", "smiles": "Cc1nc(SSc2ccc(Br)cc2)n[nH]1"}, {"compound_id": 3238570, "pref_name": "HEXACOSYL METHACRYLATE", "inchikey": "VLASYNJZKUULNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H58O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-30(31)29(2)3/h2,4-28H2,1,3H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3195490, "pref_name": "1-ETHOXY-2,2,3,3,4,4,4-HEPTAFLUOROBUTAN-1-OL", "inchikey": "NPUHUJNJOILQJC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h3,14H,2H2,1H3", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(O)OCC"}, {"compound_id": 3456851, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)-6-FLUOROBENZOIC ACID", "inchikey": "DMGCJIJOLXFFLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11FN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1"}, {"compound_id": 3232557, "pref_name": "O-TOLUENESULFONIC ACID, 4-AMINO-", "inchikey": "ZDIRCGKEOWZBIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO3S/c1-5-4-6(8)2-3-7(5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)", "smiles": "Cc1c(ccc(N)c1)S(=O)(=O)O"}, {"compound_id": 3244475, "pref_name": "ETHYL 2-CHLORO-2-HYDROXYHEPTANOATE", "inchikey": "OJTCNEPEFSANGL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17ClO3/c1-3-5-6-7-9(10,12)8(11)13-4-2/h12H,3-7H2,1-2H3", "smiles": "O=C(OCC)C(Cl)(O)CCCCC"}, {"compound_id": 3253805, "pref_name": "2,4-DIBROMO-1,3,5-TRIMETHYLBENZENE", "inchikey": "CIHJFEWFZJQTFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Br2/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,1-3H3", "smiles": "Cc1cc(C)c(Br)c(C)c1Br"}, {"compound_id": 3456185, "pref_name": "N-(5-METHYLPYRIDIN-2-YL)-1-PHENYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "MZHUEGLWNWVKBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13F3N4O/c1-11-7-8-14(21-9-11)22-16(25)13-10-24(12-5-3-2-4-6-12)23-15(13)17(18,19)20/h2-10H,1H3,(H,21,22,25)", "smiles": "Cc1ccc(NC(=O)c2cn(nc2C(F)(F)F)c3ccccc3)nc1"}, {"compound_id": 3444244, "pref_name": 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{"compound_id": 3234375, "pref_name": "PROLINAMIDE", "inchikey": "VLJNHYLEOZPXFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)", "smiles": "O=C(N)C1NCCC1"}, {"compound_id": 3225380, "pref_name": "CYCLOMETHYCAINE", "inchikey": "YLRNESBGEGGQBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H33NO3/c1-18-8-5-6-15-23(18)16-7-17-25-22(24)19-11-13-21(14-12-19)26-20-9-3-2-4-10-20/h11-14,18,20H,2-10,15-17H2,1H3", "smiles": "CC1CCCCN1CCCOC(=O)c1ccc(OC2CCCCC2)cc1"}, {"compound_id": 3446090, "pref_name": "4-(3-(THIOPHEN-2-YL)INDENO[1,2-C]PYRAZOL-2(4H)-YL)BENZENESULFONAMIDE", "inchikey": "UKMPQSFMFAXXFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O2S2/c21-27(24,25)15-9-7-14(8-10-15)23-20(18-6-3-11-26-18)17-12-13-4-1-2-5-16(13)19(17)22-23/h1-11H,12H2,(H2,21,24,25)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc3c(Cc4ccccc34)c2c5cccs5"}, {"compound_id": 3238829, "pref_name": "(5A,9A,11R*)-DIMETHYL[5,6,9,10-TETRAHYDRO-5,9-METHANOBENZOCYCLOOCTEN-11-YL]AMMONIUM CHLORIDE", "inchikey": 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"ZPFPAYASEQZDLK-VGOFMYFVSA-N", "inchi": "InChI=1S/C12H9N5O3/c13-12-15-9-3-1-2-4-10(9)16(12)14-7-8-5-6-11(20-8)17(18)19/h1-7H,(H2,13,15)/b14-7+", "smiles": "Nc1nc2ccccc2n1\\N=C\\c3oc(cc3)[N+](=O)[O-]"}, {"compound_id": 3261561, "pref_name": "O-PHENYLENEDIACETONITRILE", "inchikey": "FWPFXBANOKKNBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2/c11-7-5-9-3-1-2-4-10(9)6-8-12/h1-4H,5-6H2", "smiles": "N#CCc1c(CC#N)cccc1"}, {"compound_id": 3259919, "pref_name": "2,2'-DITHIOBISHEXANOIC ACID", "inchikey": "MWPDZNLNSAHLMK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O4S2/c1-3-5-7-9(11(13)14)17-18-10(12(15)16)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16)", "smiles": "O=C(O)C(SSC(C(=O)O)CCCC)CCCC"}, {"compound_id": 3211932, "pref_name": "3-HYDROXYPHENYLALANINE", "inchikey": "VHVGNTVUSQUXPS-BRFYHDHCSA-N", "inchi": "InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7?,8-/m1/s1", "smiles": "NC([C@H](O)c1ccccc1)C(O)=O"}, {"compound_id": 3428889, "pref_name": 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{"compound_id": 3226271, "pref_name": "1-(DIETHOXYMETHYL)-4-METHOXYBENZENE", "inchikey": "FTTLMNXOYOVHAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O3/c1-4-14-12(15-5-2)10-6-8-11(13-3)9-7-10/h6-9,12H,4-5H2,1-3H3", "smiles": "CCOC(OCC)c1ccc(OC)cc1"}, {"compound_id": 2126260, "pref_name": "CINNARIZINE", "inchikey": "DERZBLKQOCDDDZ-JLHYYAGUSA-N", "inchi": "InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+", "smiles": "C(=C/c1ccccc1)\\CN1CCN(C(c2ccccc2)c2ccccc2)CC1"}, {"compound_id": 3203937, "pref_name": "3-(2-AMINOETHOXY)PROPYLAMINE", "inchikey": "XZXVQFFGZKQTJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14N2O/c6-2-1-4-8-5-3-7/h1-7H2", "smiles": "NCCCOCCN"}, {"compound_id": 3244157, "pref_name": "ANISOPIROL", "inchikey": "LCZRXFYSMJIDQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11,20,25H,4,6,12-16H2,1H3", "smiles": "COc1ccccc1N2CCN(CCCC(O)c3ccc(F)cc3)CC2"}, {"compound_id": 3446501, "pref_name": "7-(3-PHENYLPROPOXY)COUMARIN", "inchikey": "XVGPLNDYRSPKSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O3/c19-18-11-9-15-8-10-16(13-17(15)21-18)20-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,4,7,12H2", "smiles": "O=C1Oc2cc(OCCCc3ccccc3)ccc2C=C1"}, {"compound_id": 3456324, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(3-NITRO-2-PHENOXYPHENYL)ACETAMIDE", "inchikey": "MKGJNTOXWWTANW-NBVRZTHBSA-N", "inchi": "InChI=1S/C16H15N3O5/c1-17-16(20)14(18-23-2)12-9-6-10-13(19(21)22)15(12)24-11-7-4-3-5-8-11/h3-10H,1-2H3,(H,17,20)/b18-14+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1cccc(c1Oc2ccccc2)[N+](=O)[O-]"}, {"compound_id": 3206430, "pref_name": "(6R-TRANS)-3-(ACETOXYMETHYL)-7-[(2-AMINOTHIAZOL-4-YL)ACETAMIDO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "CIFZTJFBDLIEOW-GWCFXTLKSA-N", "inchi": "InChI=1/C15H16N4O6S2/c1-6(20)25-3-7-4-26-13-10(12(22)19(13)11(7)14(23)24)18-9(21)2-8-5-27-15(16)17-8/h5,10,13H,2-4H2,1H3,(H2,16,17)(H,18,21)(H,23,24)", "smiles": "O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)CC=3N=C(SC3)N"}, {"compound_id": 3198313, "pref_name": "3-(GALACTOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-1-BENZOPYRYLIUM CHLORIDE", "inchikey": "ZSCMJOJLZSQSCB-XSEKTIEYSA-N", "inchi": "InChI=1S/C23H25O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-30H,8H2,1-2H3/q+1/t17-,19+,20+,21-,23-/m1/s1", "smiles": "[Cl-].COc1cc(cc(OC)c1O)c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O"}, {"compound_id": 3213503, "pref_name": "1,3-DIFLUORO-4-NITROBENZENE", "inchikey": "RJXOVESYJFXCGI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3F2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H", "smiles": "O=[N+]([O-])C1=CC=C(F)C=C1F"}, {"compound_id": 3219493, "pref_name": "TP_5917", "inchikey": "BBAQENYXFSRJGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H47O2P/c1-3-5-7-9-13-17-21-25(24,20-16-8-6-4-2)22-18-14-11-10-12-15-19-23/h23H,3-22H2,1-2H3", "smiles": "CCCCCCCCP(=O)(CCCCCC)CCCCCCCCO"}, {"compound_id": 3260980, "pref_name": "2,5-DIMETHOXYPHENETHYL ALCOHOL", "inchikey": "DJYVHWLFFMIWOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O3/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7,11H,5-6H2,1-2H3", "smiles": "COc1cc(CCO)c(OC)cc1"}, {"compound_id": 3195137, "pref_name": "RESAZURIN", "inchikey": "PLXBWHJQWKZRKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6H,(H-,14,15,16)/p+1", "smiles": "Oc1ccc2c(Oc3cc([O-])ccc3[N+]2=O)c1"}, {"compound_id": 3216413, "pref_name": "(2R,3S,4R,5R,6S)-6-[(2E,4E,6Z,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYL-5-OXOCYCLOHEXEN-1-YL)NONA-2,4,6,8-TETRAENOYL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "XEIKLAKHCVSUMR-CAHRZYSUSA-N", "inchi": "InChI=1S/C26H34O9/c1-14(9-11-17-16(3)10-12-18(27)26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-9,11,13,20-23,25,29-31H,10,12H2,1-5H3,(H,32,33)/b8-6+,11-9+,14-7-,15-13+/t20-,21+,22-,23-,25-/m1/s1", "smiles": "C/C(=C/C=C/C(=C/C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](C(=O)O)O1)O)O)O)/C)/C=C/C1=C(C)CCC(=O)C1(C)C"}, {"compound_id": 3209561, "pref_name": "INOGATRAN", "inchikey": "CDPROXZBMHOBTQ-SJORKVTESA-N", "inchi": "InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1", "smiles": "NC(N)=NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O"}, {"compound_id": 3205936, "pref_name": "N-[2-(4-HYDROXYPHENYL)PYRAZOL-3-YL]-4-METHYLBENZENESULFONAMIDE", "inchikey": "VESXFLZNMRMCLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O3S/c1-12-2-8-15(9-3-12)23(21,22)18-16-10-11-17-19(16)13-4-6-14(20)7-5-13/h2-11,18,20H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1ccnn1c1ccc(cc1)O"}, {"compound_id": 3433482, "pref_name": "(E)-DIBUTYL(3-(BENZYLAMINO)-2-CYANO-1-(METHYLTHIO)-3-OXOPROP-1-ENYLAMINO)(PHENYL)METHYLPHOSPHONATE", "inchikey": "MBQGMHDCQJIYRY-SOYKGTTHSA-N", "inchi": "InChI=1S/C27H36N3O4PS/c1-4-6-18-33-35(32,34-19-7-5-2)26(23-16-12-9-13-17-23)30-27(36-3)24(20-28)25(31)29-21-22-14-10-8-11-15-22/h8-17,26,30H,4-7,18-19,21H2,1-3H3,(H,29,31)/b27-24+", "smiles": "CCCCOP(=O)(OCCCC)C(N\\C(=C(\\C#N)/C(=O)NCc1ccccc1)\\SC)c2ccccc2"}, {"compound_id": 3445173, "pref_name": "(E)-ETHYL 1-(2-HYDROXY-3-(4-((2-METHOXYPHENYLCARBAMOTHIOYLIMINO)METHYL)PHENOXY)PROPYL)-6-METHYL-4-(3-NITROPHENYL)-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "HATGSGDZDUAFHJ-ATZGPIRCSA-N", "inchi": "InChI=1S/C32H33N5O7S2/c1-4-43-30(39)28-20(2)36(32(46)35-29(28)22-8-7-9-23(16-22)37(40)41)18-24(38)19-44-25-14-12-21(13-15-25)17-33-31(45)34-26-10-5-6-11-27(26)42-3/h5-17,24,29,38H,4,18-19H2,1-3H3,(H,34,45)(H,35,46)/b33-17+", "smiles": "CCOC(=O)C1=C(C)N(CC(O)COc2ccc(\\C=N\\C(=S)Nc3ccccc3OC)cc2)C(=S)NC1c4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 3437432, "pref_name": "2,3-DIHYDROXYPROPYL 2-[4-(2-METHYLPROPYL)PHENYL]PROPANOATE", "inchikey": "UIMOFRMULCSFFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O4/c1-11(2)8-13-4-6-14(7-5-13)12(3)16(19)20-10-15(18)9-17/h4-7,11-12,15,17-18H,8-10H2,1-3H3", "smiles": "CC(C)Cc1ccc(cc1)C(C)C(=O)OCC(O)CO"}, {"compound_id": 3446138, "pref_name": "(E)-3-(4-HYDROXY-3-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "CHEDQLDLYXAMNI-KRXBUXKQSA-N", "inchi": "InChI=1S/C16H14O4/c1-20-16-10-11(3-9-15(16)19)2-8-14(18)12-4-6-13(17)7-5-12/h2-10,17,19H,1H3/b8-2+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc(O)cc2)ccc1O"}, {"compound_id": 3203585, "pref_name": "2-ANTHRACENESULFONIC ACID, 4,8-DIAMINO-9,10-DIHYDRO-1,5-DIHYDROXY-9,10-DIOXO-, MONOSODIUM SALT", "inchikey": "CKMPIIPZKJISCU-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H10N2O7S/c15-4-1-2-6(17)10-8(4)14(20)11-9(13(10)19)5(16)3-7(12(11)18)24(21,22)23/h1-3,17-18H,15-16H2,(H,21,22,23)", "smiles": "[Na+].Nc1ccc(O)c2c1C(=O)c1c(O)c(cc(N)c1C2=O)S(=O)(=O)[O-]"}, {"compound_id": 3236728, "pref_name": "PROPANENITRILE, 3-(DIBUTYLAMINO)- (9CI)", "inchikey": "XNHGXTPCDNEDCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-7,9-11H2,1-2H3", "smiles": "CCCCN(CCCC)CCC#N"}, {"compound_id": 3249900, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36-DODECAOXAOCTATRIACONTANE-1,38-DIYL DIDODECANOATE", "inchikey": "PGTYTRQHHWAYPH-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(CCCCCCCCCCC)=O)CCCCCCCCCCC"}, {"compound_id": 3215034, "pref_name": "POTASSIUM HYDROGEN [2S-(2A,5A,6\u00df)]-6-(CARBOXYLATOPHENYLACETAMIDO)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE", "inchikey": "FPPNZSSZRUTDAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)", "smiles": "[K+].CC1(C)SC2C(NC(=O)C(C([O-])=O)c3ccccc3)C(=O)N2C1C(O)=O"}, {"compound_id": 3241535, "pref_name": "ETHYL 3-HYDROXY-4,4-DIMETHOXYPIPERIDINE-1-CARBOXYLATE", "inchikey": "WMFAMWJTLDIEKW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19NO5/c1-4-16-9(13)11-6-5-10(14-2,15-3)8(12)7-11/h8,12H,4-7H2,1-3H3", "smiles": "O=C(OCC)N1CCC(OC)(OC)C(O)C1"}, {"compound_id": 3243166, "pref_name": "P-BIPHENYLYL N-METHYLCARBAMATE", "inchikey": "XZGFMHRLEMUFDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c1-15-14(16)17-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,15,16)", "smiles": "CNC(=O)Oc1ccc(cc1)c2ccccc2"}, {"compound_id": 3227322, "pref_name": "N,N-DIETHYL-4-(6-METHYLBENZOTHIAZOL-2-YL)ANILINE", "inchikey": "YEMJQXMSJPHNFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2S/c1-4-20(5-2)15-9-7-14(8-10-15)18-19-16-11-6-13(3)12-17(16)21-18/h6-12H,4-5H2,1-3H3", "smiles": "CCN(CC)c1ccc(cc1)c1nc2c(s1)cc(C)cc2"}, {"compound_id": 3440748, "pref_name": "2-CYANOETHYL DIPHOSPHATE", "inchikey": "ZHZWKNUKMAEFIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO7P2/c4-2-1-3-10-13(8,9)11-12(5,6)7/h1,3H2,(H,8,9)(H2,5,6,7)", "smiles": "OP(=O)(O)OP(=O)(O)OCCC#N"}, {"compound_id": 3445074, "pref_name": "ISOPROPYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "DQWWUYVMXBHPSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN2O4S/c1-11(2)29-22(27)18-13(4)24-12(3)17(21(26)28-5)19(18)16-10-30-20(25-16)14-6-8-15(23)9-7-14/h6-11,19,24H,1-5H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC(C)C)C"}, {"compound_id": 3430242, "pref_name": "2-(2-(4-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-P-TOLYLACETAMIDE", "inchikey": "CXBHSIAKLLEWCS-ZBJSNUHESA-N", "inchi": "InChI=1S/C19H18FN3OS/c1-13-3-7-15(8-4-13)21-18(24)11-17-12-25-19(23(17)2)22-16-9-5-14(20)6-10-16/h3-10,12H,11H2,1-2H3,(H,21,24)/b22-19+", "smiles": "CN1C(=CS/C/1=N/c2ccc(F)cc2)CC(=O)Nc3ccc(C)cc3"}, {"compound_id": 3237981, "pref_name": "1-PROPANONE, 1-(1,3-BENZODIOXOL-5-YL)-", "inchikey": "RVBJGSPBFIUTTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3", "smiles": "CCC(=O)c1ccc2OCOc2c1"}, {"compound_id": 3224643, "pref_name": "2-(4-HYDROXYPHENYL)ACETALDEHYDE", "inchikey": "IPRPPFIAVHPVJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2", "smiles": "c1cc(ccc1CC=O)O"}, {"compound_id": 3226970, "pref_name": "8-CYCLOPENTADECEN-1-ONE", "inchikey": "KUZFTOAYXWRQAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h1-2H,3-14H2/b2-1+", "smiles": "O=C1CCCCCC/C=CCCCCCC1"}, {"compound_id": 3222940, "pref_name": "BENZENEACETIC ACID, OCTYL ESTER", "inchikey": "VGYPAVUJUMQTGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3", "smiles": "CCCCCCCCOC(=O)Cc1ccccc1"}, {"compound_id": 3192980, "pref_name": "OXABOLONE", "inchikey": "GXHBCWCMYVTJOW-YGRHGMIBSA-N", "inchi": "InChI=1/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-12,14,16,20-21H,2-9H2,1H3", "smiles": "O=C1C(O)=C2CCC3C(CCC4(C)C(O)CCC34)C2CC1"}, {"compound_id": 3434312, "pref_name": "(E/Z)-13-(2-(4-METHOXYPHENOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "VNWSSNUYAZPYLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35NO6/c1-28-21-14-16-22(17-15-21)30-19-24(27)31-25-20-11-8-6-4-2-3-5-7-9-13-23(26)29-18-10-12-20/h14-17H,2-13,18-19H2,1H3", "smiles": "COc1ccc(OCC(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2)cc1"}, {"compound_id": 3198042, "pref_name": "2,3,6A,8,9,9A-HEXAHYDRO-9A-HYDROXY-4-METHOXYCYCLOPENTA[C]FURO[3',2':4,5]FURO[2,3-H][1]BENZOPYRAN-1,11-DIONE", "inchikey": "OQLKWHFMUPJCJY-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h6,16,20H,2-5H2,1H3", "smiles": "O=C1OC2=C(C(OC)=CC=3OC4OCCC4(O)C32)C5=C1C(=O)CC5"}, {"compound_id": 3429814, "pref_name": "6-FLUOROCAMALEXIN", "inchikey": "WAWSPOLADDTFCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7FN2S/c12-7-1-2-8-9(6-14-10(8)5-7)11-13-3-4-15-11/h1-6,14H", "smiles": "Fc1ccc2c(c[nH]c2c1)c3nccs3"}, {"compound_id": 3219974, "pref_name": "1,1'-(CYCLOHEXYLIMINO)BISPROPAN-2-OL", "inchikey": "QMEZIAQDVYFSDQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H25NO2/c1-10(14)8-13(9-11(2)15)12-6-4-3-5-7-12/h10-12,14-15H,3-9H2,1-2H3", "smiles": "OC(C)CN(CC(O)C)C1CCCCC1"}, {"compound_id": 3427503, "pref_name": "PARAQUAT", "inchikey": "INFDPOAKFNIJBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2", "smiles": "C[n+]1ccc(cc1)c2cc[n+](C)cc2"}, {"compound_id": 3243876, "pref_name": "(R)-(-)-MEXILETINE, P-HYDROXYL", "inchikey": "YWOSWRCXWBDSRQ-SECBINFHSA-N", "inchi": "InChI=1S/C11H17NO2/c1-7-4-10(13)5-8(2)11(7)14-6-9(3)12/h4-5,9,13H,6,12H2,1-3H3/t9-/m1/s1", "smiles": "Cc1cc(cc(C)c1OC[C@@H](C)N)O"}, {"compound_id": 3438597, "pref_name": "8-((12-(4-ALLYL-2-METHOXYPHENOXY)DODECYL)OXY)-2-METHYLQUINOLINE", "inchikey": "VSKGZKGFVINNSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H43NO3/c1-4-16-27-20-22-29(31(25-27)34-3)35-23-13-11-9-7-5-6-8-10-12-14-24-36-30-18-15-17-28-21-19-26(2)33-32(28)30/h4,15,17-22,25H,1,5-14,16,23-24H2,2-3H3", "smiles": "COc1cc(CC=C)ccc1OCCCCCCCCCCCCOc2cccc3ccc(C)nc23"}, {"compound_id": 3436489, "pref_name": "2-(3-NITROPHENYL)-3-{4-[(2-PHENYL-4-QUINAZOLINYL)AMINO]BENZOYL}-1,3,4-THIADIAZOLIUM-5-THIOLATE", "inchikey": "QXQCQUVVBPDJDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18N6O3S2/c36-27(34-28(40-29(39)33-34)20-9-6-10-22(17-20)35(37)38)19-13-15-21(16-14-19)30-26-23-11-4-5-12-24(23)31-25(32-26)18-7-2-1-3-8-18/h1-17H,(H-,30,31,32,33,36,39)", "smiles": "[O-][N+](=O)c1cccc(c1)c2sc([S-])n[n+]2C(=O)c3ccc(Nc4nc(nc5ccccc45)c6ccccc6)cc3"}, {"compound_id": 2319805, "pref_name": "[18F]D", "inchikey": "FLZZFWBNYJNHMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3", "smiles": "CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)cc(C)nc12"}, {"compound_id": 3210760, "pref_name": "SODIUM P-[4,5-DIHYDRO-4-[(2-HYDROXY-5-NITROPHENYL)AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "JXOVBZBVMDRWSE-UHFFFAOYSA-M", "inchi": "InChI=1/C16H13N5O7S.Na/c1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28;/h2-8,15,22H,1H3,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2O)[N+](=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-]"}, {"compound_id": 3230876, "pref_name": "NICOTINALDEHYDE SEMICARBAZONE", "inchikey": "HQOXNAZTHRZSNQ-BJMVGYQFSA-N", "inchi": "InChI=1/C7H8N4O/c8-7(12)11-10-5-6-2-1-3-9-4-6/h1-5H,(H3,8,11,12)", "smiles": "O=C(N)NN=CC=1C=NC=CC1"}, {"compound_id": 2127482, "pref_name": "NAPABUCASIN", "inchikey": "DPHUWDIXHNQOSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3", "smiles": "CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O"}, {"compound_id": 3218033, "pref_name": "N,N-DIETHYL-M-HYDROXYMETHYLBENZAMIDE", "inchikey": "FRZJZRVZZNTMAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3", "smiles": "CCN(CC)C(=O)c1cccc(c1)CO"}, {"compound_id": 3252472, "pref_name": "1H-INDOLE-2-CARBOXYLIC ACID, 7-NITRO-", "inchikey": "BIUCOFQROHIAEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O4/c12-9(13)6-4-5-2-1-3-7(11(14)15)8(5)10-6/h1-4,10H,(H,12,13)", "smiles": "[O-]C(=O)c1cc2c([nH]1)c(ccc2)[N+](=O)[O-]"}, {"compound_id": 3216138, "pref_name": "4-(P-TOLYLAZO)ANILINE", "inchikey": "PBKCJNOFHGLNEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13N3/c1-10-2-6-12(7-3-10)15-16-13-8-4-11(14)5-9-13/h2-9H,14H2,1H3", "smiles": "N(=NC1=CC=C(C=C1)C)C2=CC=C(N)C=C2"}, {"compound_id": 3254063, "pref_name": "NSC15695", "inchikey": "RFRFKRLUTBNVAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O3/c1-7-11-19-15(18)17(5,6)20-13(2)14-9-8-10-16(3,4)12-14/h13-14H,7-12H2,1-6H3", "smiles": "CCCOC(=O)C(C)(C)OC(C)C1CCCC(C)(C)C1"}, {"compound_id": 3222384, "pref_name": "(E)-NON-2-ENYL ACETATE", "inchikey": "WFCCNPHGLLPSDJ-CMDGGOBGSA-N", "inchi": "InChI=1/C11H20O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h8-9H,3-7,10H2,1-2H3", "smiles": "O=C(OCC=CCCCCCC)C"}, {"compound_id": 3210991, "pref_name": "PYRIDINE, 4-[1-(2-BUTENYL)-3-PENTENYL]-", "inchikey": "ABNCIWHCOXTEEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19N/c1-3-5-7-13(8-6-4-2)14-9-11-15-12-10-14/h3-6,9-13H,7-8H2,1-2H3/b5-3+,6-4+", "smiles": "C/C=C/CC(C/C=C/C)c1ccncc1"}, {"compound_id": 3456040, "pref_name": "N-ALLYL-2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)NICOTINAMIDE", "inchikey": "ZIRXGFLTWPSFGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N6O6S/c1-4-7-17-13(23)10-6-5-8-18-14(10)29(25,26)22-16(24)21-15-19-11(27-2)9-12(20-15)28-3/h4-6,8-9H,1,7H2,2-3H3,(H,17,23)(H2,19,20,21,22,24)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)NCC=C)n1"}, {"compound_id": 3456236, "pref_name": "2-AMINO-4-OXO-6-TERT-PENTYL-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "LMPISOZNRVZPGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O3/c1-4-15(2,3)8-5-6-10-9(7-8)12(18)11(13(16)19)14(17)20-10/h5-7H,4,17H2,1-3H3,(H2,16,19)", "smiles": "CCC(C)(C)c1ccc2OC(=C(C(=O)N)C(=O)c2c1)N"}, {"compound_id": 2124854, "pref_name": "OXCARBAZEPINE", "inchikey": "CTRLABGOLIVAIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)", "smiles": "NC(=O)N1c2ccccc2CC(=O)c2ccccc21"}, {"compound_id": 3241646, "pref_name": "XANTHOPTERIN", "inchikey": "VURKRJGMSKJIQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)", "smiles": "C1=NC2=C(C(=O)N=C(N2)N)NC1=O"}, {"compound_id": 3431289, "pref_name": "2-(4-HYDROXYBENZYLIDENE)-N-(3-HYDROXYPHENYL)HYDRAZINECARBOTHIOAMIDE", "inchikey": "SVLQSLCJOVGEJJ-OQLLNIDSSA-N", "inchi": "InChI=1S/C14H13N3O2S/c18-12-6-4-10(5-7-12)9-15-17-14(20)16-11-2-1-3-13(19)8-11/h1-9,18-19H,(H2,16,17,20)/b15-9+", "smiles": "Oc1ccc(\\C=N\\NC(=S)Nc2cccc(O)c2)cc1"}, {"compound_id": 3221204, "pref_name": "[1-(DICHLOROMETHYL)-1-METHYLPROPYL]BENZENE", "inchikey": "HZWWIJSYUMVUTJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14Cl2/c1-3-11(2,10(12)13)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3", "smiles": "ClC(Cl)C(C=1C=CC=CC1)(C)CC"}, {"compound_id": 3434783, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL NICOTINATE", "inchikey": "DGRVLAHIEZRWRC-FXAWDEMLSA-N", "inchi": "InChI=1S/C20H19NO5/c1-20-7-2-4-14(12-25-18(22)13-5-3-8-21-10-13)16(20)19(23)26-17(20)15-6-9-24-11-15/h3,5-6,8-11,17H,2,4,7,12H2,1H3/t17-,20+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)COC(=O)c4cccnc4"}, {"compound_id": 3204645, "pref_name": "QUINO[2,3-B]ACRIDINE-7,14-DIONE, 5,6,12,13-TETRAHYDRO-2,9-DIMETHYL-", "inchikey": "XZDLFPWBCHSYFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O2/c1-11-3-5-17-13(7-11)21(25)15-9-20-16(10-19(15)23-17)22(26)14-8-12(2)4-6-18(14)24-20/h3-8H,9-10H2,1-2H3,(H,23,25)(H,24,26)", "smiles": "Cc1cc2c([nH]c3c(Cc4c(C3)c(=O)c3c([nH]4)ccc(C)c3)c2=O)cc1"}, {"compound_id": 3201588, "pref_name": "CLOBENOSIDE", "inchikey": "UOYOWSGCMGEQHC-BOWDEYSNSA-N", "inchi": "InChI=1/C25H32Cl2O6/c1-3-13-31-24-22(28)25(30-4-2)33-23(24)21(32-15-18-7-11-20(27)12-8-18)16-29-14-17-5-9-19(26)10-6-17/h5-12,21-25,28H,3-4,13-16H2,1-2H3", "smiles": "ClC1=CC=C(C=C1)COCC(OCC2=CC=C(Cl)C=C2)C3OC(OCC)C(O)C3OCCC"}, {"compound_id": 3249245, "pref_name": "4-THIAZOLIDINONE, 3-METHYL-2-THIOXO-", "inchikey": "JKLZCQWVERBDEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NOS2/c1-5-3(6)2-8-4(5)7/h2H2,1H3", "smiles": "CN1C(=O)CSC1=S"}, {"compound_id": 3259159, "pref_name": "[D-LEU1]MC\u2010M(O)R", "inchikey": "GFBBOSQXMYDYED-UNRDJFFOSA-N", "inchi": "InChI=1S/C51H78N10O13S/c1-28(2)25-39-48(68)57-37(22-24-75(10)73)47(67)60-42(50(71)72)32(6)44(64)56-36(17-14-23-54-51(52)53)46(66)55-35(19-18-29(3)26-30(4)40(74-9)27-34-15-12-11-13-16-34)31(5)43(63)58-38(49(69)70)20-21-41(62)61(8)33(7)45(65)59-39/h11-13,15-16,18-19,26,28,30-32,35-40,42H,7,14,17,20-25,27H2,1-6,8-10H3,(H,55,66)(H,56,64)(H,57,68)(H,58,63)(H,59,65)(H,60,67)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-26+/t30-,31-,32-,35-,36-,37-,38+,39+,40-,42+,75?/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCS(C)=O)=O)=O)=O)=O"}, {"compound_id": 3254323, "pref_name": 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"[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC(=CC4=CC(=C(N=NC5=CC=C6C(C=CC=C6S(=O)(=O)[O-])=C5S(=O)(=O)[O-])C(O)=C43)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3210701, "pref_name": "2-PHENYLPROPIONONITRILE", "inchikey": "NVAOLENBKNECGF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3", "smiles": "N#CC(C=1C=CC=CC1)C"}, {"compound_id": 3435242, "pref_name": "1-((2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PIPERIDINE-2-CARBOXYLIC ACID", "inchikey": "SCKWFAPPMSMUGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29NO6/c1-29-21-10-15-9-16(14-26-8-6-5-7-20(26)25(27)28)18-12-23(31-3)24(32-4)13-19(18)17(15)11-22(21)30-2/h9-13,20H,5-8,14H2,1-4H3,(H,27,28)", "smiles": "COc1cc2cc(CN3CCCCC3C(=O)O)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3249339, "pref_name": "HEXANE, 1,1,1,2,2,3,3,4,5,5,6,6,6-TRIDECAFLUORO-4-(TRIFLUOROMETHYL)-", "inchikey": "CPMLSIADGFUFBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F16/c8-1(5(15,16)17,3(11,12)6(18,19)20)2(9,10)4(13,14)7(21,22)23", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F"}, {"compound_id": 3236110, "pref_name": "PROPYL CHLOROFORMATE", "inchikey": "QQKDTTWZXHEGAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO2/c1-2-3-7-4(5)6/h2-3H2,1H3", "smiles": "CCCOC(Cl)=O"}, {"compound_id": 3457111, "pref_name": "5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "COMXXTNNZDXDJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2S2/c1-9(2)6-4-10-7(3-8)11-5-6/h6-7H,4-5H2,1-2H3", "smiles": "CN(C)C1CSC(SC1)C#N"}, {"compound_id": 3459875, "pref_name": "2-BENZYLIDENE-5-(4-BROMOPHENYL)-7-METHYL-3-OXO-2,3-DIHYDRO-5H-THIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLICACID(4-FLUOROPHENYL)AMIDE", "inchikey": "RLAONOPRYMMZAI-PXLXIMEGSA-N", "inchi": "InChI=1S/C27H19BrFN3O2S/c1-16-23(25(33)31-21-13-11-20(29)12-14-21)24(18-7-9-19(28)10-8-18)32-26(34)22(35-27(32)30-16)15-17-5-3-2-4-6-17/h2-15,24H,1H3,(H,31,33)/b22-15+", "smiles": "CC1=C(C(N2C(=N1)S\\C(=C\\c3ccccc3)\\C2=O)c4ccc(Br)cc4)C(=O)Nc5ccc(F)cc5"}, {"compound_id": 3205233, "pref_name": "(1ALPHA,2BETA,5ALPHA)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL DECANOATE", "inchikey": "OLKHPKJDRMQATD-OTWHNJEPSA-N", "inchi": "InChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-12-20(21)22-19-15-17(4)13-14-18(19)16(2)3/h16-19H,5-15H2,1-4H3/t17-,18+,19-/m0/s1", "smiles": "CCCCCCCCCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C"}, {"compound_id": 3451567, "pref_name": "3-[3-((1H-BENZO[D]IMIDAZOL-2-YL)METHYL)-4-OXO-2-THIOXOTHIAZOLIDIN-5-YLIDENE]INDOLIN-2-ONE", "inchikey": "PMZJSSJGFOAQTC-NXVVXOECSA-N", "inchi": "InChI=1S/C19H12N4O2S2/c24-17-15(10-5-1-2-6-11(10)22-17)16-18(25)23(19(26)27-16)9-14-20-12-7-3-4-8-13(12)21-14/h1-8H,9H2,(H,20,21)(H,22,24)/b16-15-", "smiles": "O=C1Nc2ccccc2/C/1=C\\3/SC(=S)N(Cc4nc5ccccc5[nH]4)C3=O"}, {"compound_id": 3448826, "pref_name": "(2R,3S,3AS,9BR)-2-ETHYL-3-(NAPHTHALEN-1-YLMETHOXY)-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "XFWTWXQMKXNKSV-LWSSLDFYSA-N", "inchi": "InChI=1S/C24H24O3/c1-2-21-23(24-22(27-21)20-13-6-4-9-18(20)15-26-24)25-14-17-11-7-10-16-8-3-5-12-19(16)17/h3-13,21-24H,2,14-15H2,1H3/t21-,22-,23+,24+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OCc4cccc5ccccc45"}, {"compound_id": 3223138, "pref_name": "N-[5-[[2-(2,6-DIMETHYLPHENOXY)ACETYL]AMINO]-4-HYDROXY-1,6-DIPHENYLHEXAN-2-YL]-2-(2,4-DIOXO-1,3-DIAZINAN-1-YL)-3-METHYLBUTANAMIDE", "inchikey": "PSUMJBRVYHIASB-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H46N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-31,34,42H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43,46)", "smiles": "CC(C)C(C(=NC(Cc1ccccc1)CC(C(Cc1ccccc1)N=C(COc1c(C)cccc1C)O)O)O)N1CCC(=NC1=O)O"}, {"compound_id": 3427000, "pref_name": "RAC-BUTYL 2-(4-(5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENOXY)PROPANOATE", "inchikey": "VAIZTNZGPYBOGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3", "smiles": "CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1"}, {"compound_id": 3206254, "pref_name": "DECANE, 1,10-DIIODO-", "inchikey": "CKJCTZAIDVFHCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20I2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-10H2", "smiles": "ICCCCCCCCCCI"}, {"compound_id": 3200536, "pref_name": "SODIUM 9-ACETOXY-1-NONYLNONYL SULPHATE", "inchikey": "WLPNDFZAYVCXRB-UHFFFAOYSA-M", "inchi": "InChI=1/C20H40O6S.Na/c1-3-4-5-6-7-10-13-16-20(26-27(22,23)24)17-14-11-8-9-12-15-18-25-19(2)21;/h20H,3-18H2,1-2H3,(H,22,23,24);/q;+1/p-1", "smiles": "[Na+].O=C(OCCCCCCCCC(OS(=O)(=O)[O-])CCCCCCCCC)C"}, {"compound_id": 3194141, "pref_name": "3-(OCTATRIACONTENYL)SUCCINIC ANHYDRIDE", "inchikey": "QTKNUCNMQVSTLA-UHFFFAOYSA-N", "inchi": "InChI=1/C42H78O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-39-41(43)45-42(40)44/h37-38,40H,2-36,39H2,1H3", "smiles": "O=C1OC(=O)C(C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C1"}, {"compound_id": 3452736, "pref_name": "3-(4-(4-PHENOXYBUTYL)PIPERAZIN-1-YL)PROPAN-1-AMINE HYDROCHLORIDE", "inchikey": "NYEACSJEBJVDKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H29N3O.ClH/c18-9-6-11-20-14-12-19(13-15-20)10-4-5-16-21-17-7-2-1-3-8-17;/h1-3,7-8H,4-6,9-16,18H2;1H", "smiles": "Cl.NCCCN1CCN(CCCCOc2ccccc2)CC1"}, {"compound_id": 3210634, "pref_name": "1-METHYLOCTYL ACETATE", "inchikey": "GSUGVJOUDSLEBL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h10H,4-9H2,1-3H3", "smiles": "O=C(OC(C)CCCCCCC)C"}, {"compound_id": 3441209, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-N'-PROPOXYSULFANYL-BENZOHYDRAZIDE", "inchikey": "CECSPBBOBMZDKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O3S/c1-5-16-26-27-23(20(25)18-14-10-7-11-15-18)22(21(2,3)4)19(24)17-12-8-6-9-13-17/h6-15H,5,16H2,1-4H3", "smiles": "CCCOSN(N(C(=O)c1ccccc1)C(C)(C)C)C(=O)c2ccccc2"}, {"compound_id": 3196834, "pref_name": "P-TERT-BUTOXYBENZYL ALCOHOL", "inchikey": "HXCIWXCKKJLNMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3", "smiles": "CC(C)(C)Oc1ccc(CO)cc1"}, {"compound_id": 2125486, "pref_name": "TOLCAPONE", "inchikey": "MIQPIUSUKVNLNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3", "smiles": "Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1"}, {"compound_id": 3196060, "pref_name": "(3E)-3-HEXENOIC ACID", "inchikey": "XXHDAWYDNSXJQM-ONEGZZNKSA-N", "inchi": "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+", "smiles": "CCC=CCC(=O)O"}, {"compound_id": 3431747, "pref_name": "1-(3-(4-(2-ETHOXYPHENYL)PIPERAZIN-1-YL)-2-HYDROXYPROPYL)-3,3-DIPHENYLPYRROLIDIN-2-ONE", "inchikey": "XNFQPXDAESFNLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H37N3O3/c1-2-37-29-16-10-9-15-28(29)33-21-19-32(20-22-33)23-27(35)24-34-18-17-31(30(34)36,25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-16,27,35H,2,17-24H2,1H3", "smiles": "CCOc1ccccc1N2CCN(CC(O)CN3CCC(C3=O)(c4ccccc4)c5ccccc5)CC2"}, {"compound_id": 3455538, "pref_name": "3-(4-BROMOPHENOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "QAVVJNSDYGGRDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BrF3N2O/c1-11-9-16(12-3-2-4-13(10-12)18(20,21)22)17(24-23-11)25-15-7-5-14(19)6-8-15/h2-10H,1H3", "smiles": "Cc1cc(c(Oc2ccc(Br)cc2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3203332, "pref_name": "2-METHYLNONANE-4,6-DIONE", "inchikey": "DDCLOUWVUPDZCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-4-5-9(11)7-10(12)6-8(2)3/h8H,4-7H2,1-3H3", "smiles": "CCCC(=O)CC(=O)CC(C)C"}, {"compound_id": 3257599, "pref_name": "(R)-(-)-GLYCIDYL 4-NITROBENZOATE", "inchikey": "MUWIANZPEBMVHH-VIFPVBQESA-N", "inchi": "InChI=1S/C10H9NO5/c12-10(16-6-9-5-15-9)7-1-3-8(4-2-7)11(13)14/h1-4,9H,5-6H2/t9-/m0/s1", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)OC[C@@H]2CO2"}, {"compound_id": 3428498, "pref_name": "(7-METHYL-1H-INDOL-2-YL)-(4-METHYL-PIPERAZIN-1-YL)-METHANONE ", "inchikey": "KFVDKIABAMKTBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O/c1-11-4-3-5-12-10-13(16-14(11)12)15(19)18-8-6-17(2)7-9-18/h3-5,10,16H,6-9H2,1-2H3", "smiles": "CN1CCN(CC1)C(=O)c2cc3cccc(C)c3[nH]2"}, {"compound_id": 3427287, "pref_name": "(E)-1-PHENYL-3-(3,4,5-TRIMETHOXY-PHENYL)-PROPENONE ", "inchikey": "MFDFEQQOFGIZAS-MDZDMXLPSA-N", "inchi": "InChI=1S/C18H18O4/c1-20-16-11-13(12-17(21-2)18(16)22-3)9-10-15(19)14-7-5-4-6-8-14/h4-12H,1-3H3/b10-9+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccccc2)cc(OC)c1OC"}, {"compound_id": 3432385, "pref_name": "SID49728360 ", "inchikey": "CQVHUPDLLMJIQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO4/c1-12-9-18(21)23-16-10-14(7-8-15(12)16)22-11-17(20)19-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,19,20)", "smiles": "CC1=CC(=O)Oc2cc(OCC(=O)NC3CCCCC3)ccc12"}, {"compound_id": 3216646, "pref_name": "2,3,3',4,4',5,5'-HEPTABROMOBIPHENYL", "inchikey": "JXWDAVSERCQYSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H", "smiles": "BrC1=CC(=CC(Br)=C1Br)C1=CC(Br)=C(Br)C(Br)=C1Br"}, {"compound_id": 3248345, "pref_name": "SALAZOSULFADIMIDINE", "inchikey": "CUYXFFXHPVUUMT-GHVJWSGMSA-N", "inchi": "InChI=1S/C19H17N5O5S/c1-11-9-12(2)21-19(20-11)24-30(28,29)15-6-3-13(4-7-15)22-23-14-5-8-17(25)16(10-14)18(26)27/h3-10,14H,1-2H3,(H,26,27)(H,20,21,24)/b23-22+", "smiles": "Cc1cc(C)nc(N[S](=O)(=O)c2ccc(NN=C/3C=CC(=O)C(=C3)C(O)=O)cc2)n1"}, {"compound_id": 3258463, "pref_name": "3-HYDROXY-2-NITROSULPHANILIC ACID", "inchikey": "UGLVGAQTGSVVNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O6S/c7-3-1-2-4(15(12,13)14)5(6(3)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)", "smiles": "Nc1c(O)c(c(cc1)S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3232568, "pref_name": "BUTANE, 1,1'-SULFONYLBIS-", "inchikey": "AIDFJGKWTOULTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O2S/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCS(=O)(=O)CCCC"}, {"compound_id": 3223396, "pref_name": "9,11\u00df-DICHLORO-17,21-DIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(BUTYRATE)", "inchikey": "HUXCOHMTWUSXGY-GAPIFECDSA-N", "inchi": "InChI=1/C30H40Cl2O6/c1-6-8-25(35)37-17-24(34)30(38-26(36)9-7-2)18(3)14-22-21-11-10-19-15-20(33)12-13-27(19,4)29(21,32)23(31)16-28(22,30)5/h12-13,15,18,21-23H,6-11,14,16-17H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(OC(=O)CCC)(C(=O)COC(=O)CCC)C4(C)CC(Cl)C32Cl)C"}, {"compound_id": 3446561, "pref_name": "3-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLAMINO)-2,4-DINITRO-6-(TRIFLUOROMETHYL)PHENOL", "inchikey": "UHIQLHVOWPJDKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5ClF6N4O5/c14-6-1-4(12(15,16)17)3-21-11(6)22-8-7(23(26)27)2-5(13(18,19)20)10(25)9(8)24(28)29/h1-3,25H,(H,21,22)", "smiles": "Oc1c(cc(c(Nc2ncc(cc2Cl)C(F)(F)F)c1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3229133, "pref_name": "CAFAMINOL", "inchikey": "ZGNRRVAPHPANFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h17H,5-6H2,1-4H3", "smiles": "CN(CCO)c1nc2n(C)c(=O)n(C)c(=O)c2n1C"}, {"compound_id": 3205132, "pref_name": "4-NITROPHENYL TRIMETHYLACETATE", "inchikey": "QADVJDGFQGNSIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-11(2,3)10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3", "smiles": "CC(C)(C)C(=O)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3196257, "pref_name": "N-DESMETHYLCARBOXY TERBINAFINE", "inchikey": "HLMXKUJHRUTHIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO2/c1-20(2,19(22)23)13-6-3-7-14-21-15-17-11-8-10-16-9-4-5-12-18(16)17/h3-5,7-12,21H,14-15H2,1-2H3,(H,22,23)", "smiles": "CC(C)(C#CC=CCNCc1cccc2ccccc12)C(O)=O"}, {"compound_id": 2124949, "pref_name": "PERFLUTREN", "inchikey": "QYSGYZVSCZSLHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11", "smiles": "FC(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3448090, "pref_name": "1-(4-TERT-BUTYLPHENOXY)-2-NITROBENZENE", "inchikey": "TVSPXWPDNVOTNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO3/c1-16(2,3)12-8-10-13(11-9-12)20-15-7-5-4-6-14(15)17(18)19/h4-11H,1-3H3", "smiles": "CC(C)(C)c1ccc(Oc2ccccc2[N+](=O)[O-])cc1"}, {"compound_id": 3199571, "pref_name": "METHANESULFINOTHIOIC ACID, S-1-PROPYL ESTER", "inchikey": "YLTAOPHRXMSIFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10OS2/c1-3-4-6-7(2)5/h3-4H2,1-2H3", "smiles": "CCCSS(=O)C"}, {"compound_id": 3210090, "pref_name": "TRIETHYLAMMONIUM CHLORIDE", "inchikey": "ILWRPSCZWQJDMK-UHFFFAOYSA-N", "smiles": "[Cl-].CC[NH+](CC)CC"}, {"compound_id": 3211611, "pref_name": "OCTABROMODIBENZO-P-DIOXIN", "inchikey": "XAHTWKGGNHXJRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12Br8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10", "smiles": "Brc1c(Br)c(Br)c2Oc3c(Br)c(Br)c(Br)c(Br)c3Oc2c1Br"}, {"compound_id": 2128590, "pref_name": "ULIMORELIN", "inchikey": "WGYPAJVJMXQXTR-ABNZCKJZSA-N", "inchi": "InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1", "smiles": "C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1"}, {"compound_id": 3251164, "pref_name": "5-CHLORO-2-(2-ETHOXYBUT-1-ENYL)-3-(3-SULPHONATOPROPYL)BENZOXAZOLIUM", "inchikey": "VWMFWTUKPDOUCL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20ClNO5S/c1-3-13(22-4-2)11-16-18(8-5-9-24(19,20)21)14-10-12(17)6-7-15(14)23-16/h6-7,10-11H,3-5,8-9H2,1-2H3", "smiles": "O=S(=O)([O-])CCC[N+]1=C(OC=2C=CC(Cl)=CC21)C=C(OCC)CC"}, {"compound_id": 3218299, "pref_name": "KU 1257", "inchikey": "SVCQBXMFONNZHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)", "smiles": "CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1"}, {"compound_id": 3229030, "pref_name": "P-(1-PHENYLETHYL)PHENYL DIHYDROGEN PHOSPHATE", "inchikey": "GOQMSORPLCOQCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15O4P/c1-11(12-5-3-2-4-6-12)13-7-9-14(10-8-13)18-19(15,16)17/h2-11H,1H3,(H2,15,16,17)", "smiles": "O=P(O)(O)OC1=CC=C(C=C1)C(C=2C=CC=CC2)C"}, {"compound_id": 3230746, "pref_name": "13-HYDROXY-16,17-DIMETHOXY-6-(2-METHYLOXIRAN-2-YL)-2,7,20-TRIOXAPENTACYCLO[11.8.0.03,11.04,8.014,19]HENICOSA-3(11),4(8),9,14,16,18-HEXAEN-12-ONE", "inchikey": "AFMUPHIHAGLSEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22O8/c1-22(10-29-22)18-6-12-14(30-18)5-4-11-20(12)31-19-9-28-15-8-17(27-3)16(26-2)7-13(15)23(19,25)21(11)24/h4-5,7-8,18-19,25H,6,9-10H2,1-3H3", "smiles": "CC1(CO1)C1Cc2c(ccc3c2OC2COc4cc(c(cc4C2(C3=O)O)OC)OC)O1"}, {"compound_id": 3238250, "pref_name": "(3AA,4\u00df,5\u00df,7\u00df,7AA)-OCTAHYDRO-4,7-METHANO-1H-INDEN-5-OL", "inchikey": "FKZJBAXKHJIQDU-BQHMLIOBSA-N", "inchi": "InChI=1/C10H16O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-11H,1-5H2", "smiles": "O[C@@H]1C[C@@H]2C[C@H]1[C@H]3CCC[C@@H]23"}, {"compound_id": 3251207, "pref_name": "DEUTERIUM", "inchikey": "UFHFLCQGNIYNRP-VVKOMZTBSA-N", "inchi": "InChI=1S/H2/h1H/i1+1D", "smiles": "[2H][2H]"}, {"compound_id": 3231247, "pref_name": "REPAGLINIDE ETHYL ESTER", "inchikey": "FTCMVLQJMIXDSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H40N2O4/c1-5-34-27-19-22(14-15-24(27)29(33)35-6-2)20-28(32)30-25(18-21(3)4)23-12-8-9-13-26(23)31-16-10-7-11-17-31/h8-9,12-15,19,21,25H,5-7,10-11,16-18,20H2,1-4H3,(H,30,32)", "smiles": "CCOC(=O)c1ccc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)cc1OCC"}, {"compound_id": 3244385, "pref_name": "TRIPHENYLMETHYL HYDROPEROXIDE", "inchikey": "ILNQBWPWHQSSNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O2/c20-21-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H", "smiles": "OOC(c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3254011, "pref_name": "HYDROGEN FLUORIDE", "inchikey": "KRHYYFGTRYWZRS-UHFFFAOYSA-N", "inchi": "InChI=1S/FH/h1H", "smiles": "F"}, {"compound_id": 3446642, "pref_name": "2,2-DICHLORO-1-METHYL-N-(5-(PERFLUOROPROPYL)-1,3,4-THIADIAZOL-2-YL)CYCLOPROPANECARBOXAMIDE", "inchikey": "KVXQKULJTSJEKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6Cl2F7N3OS/c1-6(2-7(6,11)12)3(23)20-5-22-21-4(24-5)8(13,14)9(15,16)10(17,18)19/h2H2,1H3,(H,20,22,23)", "smiles": "CC1(CC1(Cl)Cl)C(=O)Nc2nnc(s2)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3427781, "pref_name": "1,1,1-TRIFLUOROPENTADECAN-2-ONE ", "inchikey": "KHVKUGBUCSPTEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H27F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(19)15(16,17)18/h2-13H2,1H3", "smiles": "CCCCCCCCCCCCCC(=O)C(F)(F)F"}, {"compound_id": 3233658, "pref_name": "(2,4,6-TRIOXO-1,3,5-TRIAZINANE-1,3,5-TRIYL)TRIETHANE-2,1-DIYL TRISPROP-2-ENOATE", "inchikey": "YIJYFLXQHDOQGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O9/c1-4-13(22)28-10-7-19-16(25)20(8-11-29-14(23)5-2)18(27)21(17(19)26)9-12-30-15(24)6-3/h4-6H,1-3,7-12H2", "smiles": "C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O"}, {"compound_id": 3457357, "pref_name": "3-(4-CHLOROPHENYL)-4-(3-(2,4-DICHLOROPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-1-PHENYL-1H-PYRAZOLE", "inchikey": "GDUSEOQIUMYTJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H21Cl3N4/c31-21-13-11-20(12-14-21)30-26(19-36(35-30)23-7-3-1-4-8-23)29-18-28(25-16-15-22(32)17-27(25)33)34-37(29)24-9-5-2-6-10-24/h1-17,19,29H,18H2", "smiles": "Clc1ccc(cc1)c2nn(cc2C3CC(=NN3c4ccccc4)c5ccc(Cl)cc5Cl)c6ccccc6"}, {"compound_id": 3209891, "pref_name": "2,5-HEXADIEN-1-OL, 4-ETHENYL-2,5-DIMETHYL-, ACETATE, (E)-", "inchikey": "MYZPBDIATBBLPX-JXMROGBWSA-N", "inchi": "InChI=1/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7+", "smiles": "CC(=C)C(C=C)/C=C(C)/COC(=O)C"}, {"compound_id": 3445293, "pref_name": "1,3-DIMETHYL-2,6-BIS(P-CHLOROPHENYL)PIPERIDIN-4-ONE O-BENZYLOXIME", "inchikey": "ZTLHXUDJSPPJNQ-OLFWJLLRSA-N", "inchi": "InChI=1S/C26H26Cl2N2O/c1-18-24(29-31-17-19-6-4-3-5-7-19)16-25(20-8-12-22(27)13-9-20)30(2)26(18)21-10-14-23(28)15-11-21/h3-15,18,25-26H,16-17H2,1-2H3/b29-24-", "smiles": "CC1C(N(C)C(C/C/1=N/OCc2ccccc2)c3ccc(Cl)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3431209, "pref_name": "NIGAICHIGOSIDE F1", "inchikey": "WKKBYJLXSKPKSC-JVJIQXRHSA-N", "inchi": "InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,32+,33-,34-,35-,36+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O"}, {"compound_id": 3228181, "pref_name": "[1,1'-BIPHENYL]-4-AMINE, 3-NITRO-", "inchikey": "MQDYZYVWFUIEQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O2/c13-11-7-6-10(8-12(11)14(15)16)9-4-2-1-3-5-9/h1-8H,13H2", "smiles": "Nc1c(cc(cc1)c1ccccc1)[N+](=O)[O-]"}, {"compound_id": 3431778, "pref_name": "1-((2S,4S)-2-((R)-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)(HYDROXY)METHYL)-4-FLUOROPYRROLIDIN-1-YL)-2-(1-HYDROXY-2-METHYLPROPAN-2-YLAMINO)ETHANONE", "inchikey": "PHTMASAWZAGGEK-GMXVVIOVSA-N", "inchi": "InChI=1S/C17H29FN4O4/c1-16(2,3)15-21-20-14(26-15)13(25)11-6-10(18)8-22(11)12(24)7-19-17(4,5)9-23/h10-11,13,19,23,25H,6-9H2,1-5H3/t10-,11-,13+/m0/s1", "smiles": "CC(C)(C)c1oc(nn1)[C@H](O)[C@@H]2C[C@H](F)CN2C(=O)CNC(C)(C)CO"}, {"compound_id": 3430314, "pref_name": "6-CHLORO-N-(4-FLUOROBENZYL)-2-(4-(METHYLSULFONYL)PHENYL)PYRIMIDIN-4-AMINE ", "inchikey": "SWXNCGKRMSZERA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClFN3O2S/c1-26(24,25)15-8-4-13(5-9-15)18-22-16(19)10-17(23-18)21-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,21,22,23)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(Cl)cc(NCc3ccc(F)cc3)n2"}, {"compound_id": 3242349, "pref_name": "DALBRAMINOL", "inchikey": "CRKZWPJRHFAGCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26N4O2/c1-13-17(14(2)21(3)20-13)19-10-9-18-11-15(22)12-23-16-7-5-4-6-8-16/h4-8,15,18-19,22H,9-12H2,1-3H3", "smiles": "Cn1nc(C)c(NCCNCC(O)COc2ccccc2)c1C"}, {"compound_id": 3452248, "pref_name": "1-(2-((6,8-DIFLUOROQUINOLIN-4-YL)AMINO)ETHYL)-3-(3,4-DIMETHYLPHENYL)UREA", "inchikey": "WVJSSLGFNAHIKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20F2N4O/c1-12-3-4-15(9-13(12)2)26-20(27)25-8-7-23-18-5-6-24-19-16(18)10-14(21)11-17(19)22/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)(H2,25,26,27)", "smiles": "Cc1ccc(NC(=O)NCCNc2ccnc3c(F)cc(F)cc23)cc1C"}, {"compound_id": 3460131, "pref_name": "2-(6-CHLORO-2-OXO-2H-CHROMENE-3-CARBOXAMIDO)BENZOIC ACID", "inchikey": "RGEKEFQBRHCHQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10ClNO5/c18-10-5-6-14-9(7-10)8-12(17(23)24-14)15(20)19-13-4-2-1-3-11(13)16(21)22/h1-8H,(H,19,20)(H,21,22)", "smiles": "OC(=O)c1ccccc1NC(=O)C2=Cc3cc(Cl)ccc3OC2=O"}, {"compound_id": 3202948, "pref_name": "SERPENTINE (ALKALOID)", "inchikey": "WYTGDNHDOZPMIW-UHFFFAOYSA-O", "inchi": "InChI=1/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1", "smiles": "O=C(OC)C1=COC(C)C2C[N+]=3C=CC=4C=5C=CC=CC5NC4C3CC12"}, {"compound_id": 2319730, "pref_name": "ESUBERAPROST", "inchikey": "CTPOHARTNNSRSR-NOQAJONNSA-N", "inchi": "InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15-,17-,19+,20+,21-,23-/m0/s1", "smiles": "CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O"}, {"compound_id": 3252003, "pref_name": "2-ETHYOXY-4-NITROANILINE", "inchikey": "OWRHDQKCCXTFFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O3/c1-2-13-8-5-6(10(11)12)3-4-7(8)9/h3-5H,2,9H2,1H3", "smiles": "CCOc1c(N)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3207324, "pref_name": "1,3-PROPANEDIAMINE, N,N'-BIS(3-AMINOPROPYL)-N-[3-(DIMETHYLAMINO)PROPYL]-", "inchikey": "CHTMDIPJWQYHKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H35N5/c1-18(2)11-6-14-19(12-4-8-16)13-5-10-17-9-3-7-15/h17H,3-16H2,1-2H3", "smiles": "CN(C)CCCN(CCCN)CCCNCCCN"}, {"compound_id": 3236115, "pref_name": "3-HYDROXY-2,4,6-TRIIODOBENZOIC ACID", "inchikey": "GIAVHGFPMPSIFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3I3O3/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1,11H,(H,12,13)", "smiles": "OC(=O)c1c(I)c(O)c(I)cc1I"}, {"compound_id": 3454733, "pref_name": "5,5-DIMETHYL-2-(2-METHYL-3,4-DIHYDROQUINOLIN-1(2H)-YL)THIAZOL-4(5H)-ONE", "inchikey": "AYIXOXPSSOLQGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2OS/c1-10-8-9-11-6-4-5-7-12(11)17(10)14-16-13(18)15(2,3)19-14/h4-7,10H,8-9H2,1-3H3", "smiles": "CC1CCc2ccccc2N1C3=NC(=O)C(C)(C)S3"}, {"compound_id": 3238027, "pref_name": "SKIMMIANINE", "inchikey": "SLSIBLKBHNKZTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3", "smiles": "COC1=C(OC)C2=C(C=C1)C(OC)=C1C=COC1=N2"}, {"compound_id": 3227638, "pref_name": "(2-CHLORO-6-NITROPHENYL)METHYL ACRYLATE", "inchikey": "XXUNKTOVRVXXGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClNO4/c1-2-10(13)16-6-7-8(11)4-3-5-9(7)12(14)15/h2-5H,1,6H2", "smiles": "[O-][N+](=O)c1cccc(Cl)c1COC(=O)C=C"}, {"compound_id": 3230131, "pref_name": "5-(CARBAMOYL)-2,4,6-TRIIODOISOPHTHALIC ACID", "inchikey": "KHTGTPXXKOLMEH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H4I3NO5/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h(H2,13,14)(H,15,16)(H,17,18)", "smiles": "O=C(O)C=1C(I)=C(C(=O)O)C(I)=C(C(=O)N)C1I"}, {"compound_id": 3435792, "pref_name": "ETHYL 3-(4-FLUOROPHENYL)-4-(PHENYLDIAZENYL)-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "WSGMGXOIKRNIDK-LSDHQDQOSA-N", "inchi": "InChI=1S/C18H15FN4O2/c1-2-25-18(24)17-16(22-20-14-6-4-3-5-7-14)15(21-23-17)12-8-10-13(19)11-9-12/h3-11H,2H2,1H3,(H,21,23)/b22-20+", "smiles": "CCOC(=O)c1[nH]nc(c2ccc(F)cc2)c1N=Nc3ccccc3"}, {"compound_id": 3437519, "pref_name": "3-BENZYL-5-CHLORO-1,3-BENZOXAZOL-2(3H)-ONE", "inchikey": "JXJYNDKNKPOGPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO2/c15-11-6-7-13-12(8-11)16(14(17)18-13)9-10-4-2-1-3-5-10/h1-8H,9H2", "smiles": "Clc1ccc2OC(=O)N(Cc3ccccc3)c2c1"}, {"compound_id": 3453754, "pref_name": "4-BROMO-N-(1-(4-TERT-BUTYLPHENYL)ETHYL)-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "NGROPWHKWCULHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24BrN3O/c1-11(13-7-9-14(10-8-13)18(3,4)5)20-17(23)16-15(19)12(2)21-22(16)6/h7-11H,1-6H3,(H,20,23)", "smiles": "CC(NC(=O)c1c(Br)c(C)nn1C)c2ccc(cc2)C(C)(C)C"}, {"compound_id": 2127254, "pref_name": "LUCITANIB", "inchikey": "CUDVHEFYRIWYQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)", "smiles": "CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12"}, {"compound_id": 3256221, "pref_name": "LOSIGAMONE", "inchikey": "ICDNYWJQGWNLFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3", "smiles": "COC1=CC(=O)OC1C(c1ccccc1Cl)O"}, {"compound_id": 3234358, "pref_name": "1H,1H,2H-PERFLUORO-1-DECENE", "inchikey": "NKAMGQZDVMQEJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H3F17/c1-2-3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2H,1H2", "smiles": "C(C(C(F)(F)C(F)(F)C(F)(C(F)(F)C(C(F)(F)C(F)(F)F)(F)F)F)(F)F)=C"}, {"compound_id": 3209380, "pref_name": "1-AMINO-4-(4-AMINO-2-SULPHOANILINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "TUYZCJKTGCNVOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O8S2/c21-9-5-6-12(14(7-9)32(26,27)28)23-13-8-15(33(29,30)31)18(22)17-16(13)19(24)10-3-1-2-4-11(10)20(17)25/h1-8,23H,21-22H2,(H,26,27,28)(H,29,30,31)", "smiles": "Nc1cc(c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(N)c(c2)S(=O)(=O)O)cc1)S(=O)(=O)O"}, {"compound_id": 3209775, "pref_name": "7-HYDROXY-2P-METHOXYFLAVONE", "inchikey": "PFEQKIBOPJQNBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-14-5-3-2-4-12(14)16-9-13(18)11-7-6-10(17)8-15(11)20-16/h2-9,17H,1H3", "smiles": "COc1ccccc1c1cc(=O)c2ccc(cc2o1)O"}, {"compound_id": 3428273, "pref_name": "ETHYL 5-(HYDROXYIMINO)-5-(1-HYDROXYNAPHTHALEN-2-YL)PENTANOATE ", "inchikey": "LMIQVQMWVHRKRZ-OBGWFSINSA-N", "inchi": "InChI=1S/C17H19NO4/c1-2-22-16(19)9-5-8-15(18-21)14-11-10-12-6-3-4-7-13(12)17(14)20/h3-4,6-7,10-11,20-21H,2,5,8-9H2,1H3/b18-15+", "smiles": "CCOC(=O)CCC\\C(=N/O)\\c1ccc2ccccc2c1O"}, {"compound_id": 3193010, "pref_name": "DISODIUM 2-HYDROXYETHYLIMINODI(ACETATE)", "inchikey": "ZTVCAEHRNBOTLI-UHFFFAOYSA-L", "inchi": "InChI=1S/C6H11NO5.2Na/c8-2-1-7(3-5(9)10)4-6(11)12;;/h8H,1-4H2,(H,9,10)(H,11,12);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].OCCN(CC([O-])=O)CC([O-])=O"}, {"compound_id": 3455121, "pref_name": "N-(4-TERT-BUTYLBENZYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "CWSJEEWXWIEDJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O/c1-18(2,3)13-9-7-12(8-10-13)11-19-17(22)16-14-5-4-6-15(14)20-21-16/h7-10H,4-6,11H2,1-3H3,(H,19,22)(H,20,21)", "smiles": "CC(C)(C)c1ccc(CNC(=O)c2[nH]nc3CCCc23)cc1"}, {"compound_id": 3459053, "pref_name": "2-METHYL-3-(6-METHYL-4-OXO-3-PHENYL-2-THIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "QNINODHFRKLQRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O2S/c1-13-12-18(25)22(15-8-4-3-5-9-15)20(27)23(13)24-14(2)21-17-11-7-6-10-16(17)19(24)26/h3-12H,1-2H3", "smiles": "CC1=CC(=O)N(C(=S)N1N2C(=Nc3ccccc3C2=O)C)c4ccccc4"}, {"compound_id": 3433396, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL 4-METHYLBENZOATE", "inchikey": "VPGMIHXZKSWQJW-DBVQDDJISA-N", "inchi": "InChI=1S/C42H56O9/c1-8-25(3)37-28(6)18-19-41(51-37)22-33-21-32(50-41)17-14-27(5)36(49-39(44)30-15-12-24(2)13-16-30)26(4)10-9-11-31-23-47-38-35(43)29(7)20-34(40(45)48-33)42(31,38)46/h9-16,20,25-26,28,32-38,43,46H,8,17-19,21-23H2,1-7H3/b10-9+,27-14+,31-11+/t25?,26-,28-,32+,33-,34-,35+,36-,37+,38+,41+,42+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)c4ccc(C)cc4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3255897, "pref_name": "5,8,10,13-TETRAOXAHEPTADECANE", "inchikey": "MHKHVNAGXJGYIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O4/c1-3-5-7-14-9-11-16-13-17-12-10-15-8-6-4-2/h3-13H2,1-2H3", "smiles": "CCCCOCCOCOCCOCCCC"}, {"compound_id": 3432300, "pref_name": "4-PHENYL-3-((4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "SHCPCYWLTLDWRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N6O2/c24-23-15(16(20-25-23)14-5-2-1-3-6-14)13-21-9-11-22(12-10-21)17-18-7-4-8-19-17/h1-8H,9-13H2", "smiles": "[O-][n+]1onc(c1CN2CCN(CC2)c3ncccn3)c4ccccc4"}, {"compound_id": 3216816, "pref_name": "6-ETHOXY-1-METHYL-2-(3-NITROSTYRYL)QUINOLINIUM METHYL SULPHATE", "inchikey": "ZXQHSPWBYMLHLB-BXTVWIJMSA-M", "inchi": "InChI=1/C20H19N2O3.CH4O4S/c1-3-25-19-11-12-20-16(14-19)8-10-17(21(20)2)9-7-15-5-4-6-18(13-15)22(23)24;1-5-6(2,3)4/h4-14H,3H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=[N+]([O-])C=1C=CC=C(C=CC=2C=CC3=CC(OCC)=CC=C3[N+]2C)C1.O=S(=O)([O-])OC"}, {"compound_id": 3236449, "pref_name": "TEUFLIN", "inchikey": "XJRMFKRYVTYFPN-NQFCYCSRSA-N", "smiles": "C[C@@H]1C[C@@H]2C3=C(CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)C(=O)O2"}, {"compound_id": 3194158, "pref_name": "(1R,2S,5R,8S)-4,4,8-TRIMETHYLTRICYCLO[6.3.1.02,5]DODEC-1-YL ACETATE", "inchikey": "SJDDHMSVZMBJPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3", "smiles": "CC(=O)OC12CCCC(C)(CCC3C1CC3(C)C)C2"}, {"compound_id": 3207883, "pref_name": "3,3'-[(3,3'-DIMETHYL[1,1'-BIPHENYL]-4,4'-DIYL)BIS[IMINO(1-ACETYL-2-OXOETHANE-1,2-DIYL)AZO]]BIS[BIS(3-AMINOPROPYL)(P-METHOXYBENZYL)METHYLAMMONIUM] DICHLORIDE", "inchikey": "MNZKBHGNBGLODR-UHFFFAOYSA-P", "inchi": "InChI=1S/C52H74N12O6/c1-35-29-41(15-17-43(35)57-51(67)49(37(3)65)61-59-45-31-39(13-19-47(45)69-7)33-63(5,25-9-21-53)26-10-22-54)42-16-18-44(36(2)30-42)58-52(68)50(38(4)66)62-60-46-32-40(14-20-48(46)70-8)34-64(6,27-11-23-55)28-12-24-56/h13-20,29-32,49-50H,9-12,21-28,33-34,53-56H2,1-8H3/p+2", "smiles": "[Cl-].[Cl-].COc1ccc(C[N+](C)(CCCN)CCCN)cc1N=NC(C(C)=O)C(=O)Nc2ccc(cc2C)c3ccc(NC(=O)C(N=Nc4cc(C[N+](C)(CCCN)CCCN)ccc4OC)C(C)=O)c(C)c3"}, {"compound_id": 3208214, "pref_name": "3-(PERFLUOROBUTYL)-1-PROPANOL", "inchikey": "OVBNEUIFHDEQHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7F9O/c8-4(9,2-1-3-17)5(10,11)6(12,13)7(14,15)16/h17H,1-3H2", "smiles": "OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3459192, "pref_name": "4-(1H-INDOLE-2-CARBONYL)-1-(2-PYRROLIDIN-1-YL-ETHYL)-PIPERAZINE-2,6-DIONE", "inchikey": "SSFIYRPIZSLGOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N4O3/c24-17-12-22(13-18(25)23(17)10-9-21-7-3-4-8-21)19(26)16-11-14-5-1-2-6-15(14)20-16/h1-2,5-6,11,20H,3-4,7-10,12-13H2", "smiles": "O=C(N1CC(=O)N(CCN2CCCC2)C(=O)C1)c3cc4ccccc4[nH]3"}, {"compound_id": 3450503, "pref_name": "METHYL-7-EPI-CUCURBATE", "inchikey": "OOYCGMQJIWHWHA-UMOJZNBSSA-N", "inchi": "InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-12,14H,3,6-9H2,1-2H3/b5-4-/t10-,11-,12+/m1/s1", "smiles": "CC\\C=C/C[C@H]1[C@@H](O)CC[C@@H]1CC(=O)OC"}, {"compound_id": 3437059, "pref_name": "3-CHLORO-1-(2-NITROPHENYL)-4H-SPIRO [AZETIDINE-2,-3'-INDOLE]-2',4(1'H)-DIONE", "inchikey": "BNCADPSEIFMMCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClN3O4/c17-13-14(21)19(11-7-3-4-8-12(11)20(23)24)16(13)9-5-1-2-6-10(9)18-15(16)22/h1-8,13H,(H,18,22)", "smiles": "[O-][N+](=O)c1ccccc1N2C(=O)C(Cl)C23C(=O)Nc4ccccc34"}, {"compound_id": 3202823, "pref_name": "2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYL 2-ETHYLHEXANOATE", "inchikey": "YDMUHPNUJGYGMC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O5/c1-3-5-6-13(4-2)14(16)19-12-11-18-10-9-17-8-7-15/h13,15H,3-12H2,1-2H3", "smiles": "O=C(OCCOCCOCCO)C(CC)CCCC"}, {"compound_id": 3252938, "pref_name": "3,4,5-TRIMETHYLPHENOL", "inchikey": "FDQQNNZKEJIHMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3", "smiles": "Cc1cc(O)cc(C)c1C"}, {"compound_id": 3215239, "pref_name": "5HPP-33", "inchikey": "LAKWINYVWJPHQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21NO3/c1-11(2)14-6-5-7-15(12(3)4)18(14)21-19(23)16-9-8-13(22)10-17(16)20(21)24/h5-12,22H,1-4H3", "smiles": "CC(C)C1=C(C(=CC=C1)C(C)C)N2C(=O)C3=C(C2=O)C=C(C=C3)O"}, {"compound_id": 3436614, "pref_name": "N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(6-FLUORO-2-METHYLQUINOLINE-4-YL)HYDRAZINE", "inchikey": "ACRKWQYZGFUJME-YTJKISDPSA-N", "inchi": "InChI=1S/C32H36FN3O5/c1-18-5-11-26-20(3)29(38-30-32(26)25(18)13-14-31(4,39-30)40-41-32)37-23-9-6-21(7-10-23)17-34-36-28-15-19(2)35-27-12-8-22(33)16-24(27)28/h6-10,12,15-18,20,25-26,29-30H,5,11,13-14H2,1-4H3,(H,35,36)/b34-17+/t18-,20-,25+,26+,29+,30-,31-,32-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(\\C=N\\Nc4cc(C)nc5ccc(F)cc45)cc3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7"}, {"compound_id": 3437663, "pref_name": "N-[(1-METHYL-1H-PYRAZOLE-4-YL)CARBONYL]-N'-(4-N-PROYLPHENYL)-THIOUREA", "inchikey": "QSOUNKCMQRMZOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4OS/c1-3-4-11-5-7-13(8-6-11)17-15(21)18-14(20)12-9-16-19(2)10-12/h5-10H,3-4H2,1-2H3,(H2,17,18,20,21)", "smiles": "CCCc1ccc(NC(=S)NC(=O)c2cnn(C)c2)cc1"}, {"compound_id": 3231390, "pref_name": "1,3-DIOXAN-5-OL, 2-PHENYL-", "inchikey": "BWKDAAFSXYPQOS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2", "smiles": "OC1COC(OC1)C=2C=CC=CC2"}, {"compound_id": 3450629, "pref_name": "15-HYDROXYEPICARYOPTIN", "inchikey": "CVAFGEMJUHEQAJ-AYSSTIIESA-N", "inchi": "InChI=1S/C26H38O10/c1-13-8-21(34-16(4)29)25(11-31-14(2)27)18(6-7-19(33-15(3)28)26(25)12-32-26)24(13,5)20-9-17-10-22(30)36-23(17)35-20/h13,17-23,30H,6-12H2,1-5H3/t13-,17+,18-,19+,20+,21+,22?,23-,24+,25+,26-/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CC[C@H](OC(=O)C)[C@]23CO3)[C@@]1(C)[C@@H]4C[C@H]5CC(O)O[C@H]5O4"}, {"compound_id": 3205184, "pref_name": "4-CHLORO-2-FLUOROBENZYL BROMIDE", "inchikey": "UFCSSWZQROEFBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrClF/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2", "smiles": "Fc1cc(Cl)ccc1CBr"}, {"compound_id": 3455303, "pref_name": "2-((4-CHLOROPHENOXY)METHYL)-1-METHYL-5-NITRO-1H-BENZO[D]IMIDAZOLE", "inchikey": "SHDNGAICMRSUHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O3/c1-18-14-7-4-11(19(20)21)8-13(14)17-15(18)9-22-12-5-2-10(16)3-6-12/h2-8H,9H2,1H3", "smiles": "Cn1c(COc2ccc(Cl)cc2)nc3cc(ccc13)[N+](=O)[O-]"}, {"compound_id": 3428054, "pref_name": "PYRIDIN-3-YLMETHYL 4-(2-AMINO-5-METHYLPHENYLCARBAMOYL)BENZYLCARBAMATE ", "inchikey": "JNPCPBSIXLFGOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O3/c1-15-4-9-19(23)20(11-15)26-21(27)18-7-5-16(6-8-18)13-25-22(28)29-14-17-3-2-10-24-12-17/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)", "smiles": "Cc1ccc(N)c(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1"}, {"compound_id": 3255831, "pref_name": "4-CHLORO-2',4',6'-TRIMETHOXYBUTYROPHENONE", "inchikey": "KXDSHDKQUXYLDB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H17ClO4/c1-16-9-7-11(17-2)13(12(8-9)18-3)10(15)5-4-6-14/h7-8H,4-6H2,1-3H3", "smiles": "O=C(C=1C(OC)=CC(OC)=CC1OC)CCCCl"}, {"compound_id": 3203938, "pref_name": "CHLOROPICRIN", "inchikey": "LFHISGNCFUNFFM-UHFFFAOYSA-N", "inchi": "InChI=1S/CCl3NO2/c2-1(3,4)5(6)7", "smiles": "[O-][N+](=O)C(Cl)(Cl)Cl"}, {"compound_id": 3212993, "pref_name": "N-BOC-TRANS-4-HYDROXY-L-PROLINE", "inchikey": "BENKAPCDIOILGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)", "smiles": "CC(C)(C)OC(=O)N1CC(O)CC1C(O)=O"}, {"compound_id": 3236518, "pref_name": "5-BROMO-2-CHLOROBENZOIC ACID", "inchikey": "FGERXQWKKIVFQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)", "smiles": "[O-]C(=O)c1cc(Br)ccc1Cl"}, {"compound_id": 3232094, "pref_name": "3-MERCAPTOPROPIONIC ACID METHYL ESTER", "inchikey": "LDTLDBDUBGAEDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3", "smiles": "COC(=O)CCS"}, {"compound_id": 3229558, "pref_name": "3-(4-PYRIDYL)CYCLOHEX-2-EN-1-ONE OXIME", "inchikey": "XZJNKMZDJMQHQE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O/c14-13-11-3-1-2-10(8-11)9-4-6-12-7-5-9/h4-8,14H,1-3H2", "smiles": "ON=C1C=C(C=2C=CN=CC2)CCC1"}, {"compound_id": 3196936, "pref_name": "N-DESMETHYL LY333531", "inchikey": "ZEYTZKVCOZMUKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O3/c1-28-14-17-10-11-30-15-20(18-6-2-4-8-22(18)30)24-25(27(33)29-26(24)32)21-16-31(12-13-34-17)23-9-5-3-7-19(21)23/h2-9,15-17,28H,10-14H2,1H3,(H,29,32,33)", "smiles": "CNCC1CCn2cc(c3ccccc23)C2=C(c3cn(CCO1)c1ccccc31)C(=O)N=C2O"}, {"compound_id": 3206423, "pref_name": "PENTAMETHYLSILYLAMINE", "inchikey": "KAHVZNKZQFSBFW-UHFFFAOYSA-N", "inchi": "InChI=1/C5H15NSi/c1-6(2)7(3,4)5/h1-5H3", "smiles": "N(C)(C)[Si](C)(C)C"}, {"compound_id": 3233273, "pref_name": "ANISACRIL", "inchikey": "RHDBQQXIWBILRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18O3/c1-25-19-15-9-8-14-18(19)21(22(23)24)20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3,(H,23,24)", "smiles": "COc1ccccc1C(C(O)=O)=C(c2ccccc2)c3ccccc3"}, {"compound_id": 3429731, "pref_name": "2-(P-METHYLAMINOPHENYL)BENZOXAZOLE ", "inchikey": "KXTAJKGHSMHAJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O/c1-15-11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)17-14/h2-9,15H,1H3", "smiles": "CNc1ccc(cc1)c2oc3ccccc3n2"}, {"compound_id": 3214927, "pref_name": "2-METHYL-4-PHENYLPYRIMIDINE-5-CARBOXYLIC ACID", "inchikey": "XKJAQESOTNACHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O2/c1-8-13-7-10(12(15)16)11(14-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16)", "smiles": "CC1=NC=C(C(=N1)C2=CC=CC=C2)C(=O)O"}, {"compound_id": 2127613, "pref_name": "OMECAMTIV MECARBIL", "inchikey": "RFUBTTPMWSKEIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)", "smiles": "COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1"}, {"compound_id": 3250814, "pref_name": "TETRAHYDRO-2H-PYRAN-2-ONE", "inchikey": "OZJPLYNZGCXSJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2", "smiles": "O=C1CCCCO1"}, {"compound_id": 3233731, "pref_name": "6,7-DIHYDRO-5,8-DIMETHYL-DIBENZO(B,J)(1,10)PHENANTHROLINE", "inchikey": "RWOUETIZGZHNKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2/c1-13-15-7-3-5-9-19(15)23-21-17(13)11-12-18-14(2)16-8-4-6-10-20(16)24-22(18)21/h3-10H,11-12H2,1-2H3", "smiles": "Cc1c2CCc3c(nc4ccccc4c3C)c2nc2ccccc12"}, {"compound_id": 3261175, "pref_name": "IRON(II) CARBONATE", "inchikey": "RAQDACVRFCEPDA-UHFFFAOYSA-L", "inchi": "InChI=1S/CH2O3.Fe/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2", "smiles": "[Fe++].[O-]C([O-])=O"}, {"compound_id": 3207290, "pref_name": "DICLOMEZINE", "inchikey": "UWQMKVBQKFHLCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8Cl2N2O/c1-6-8(12)4-7(5-9(6)13)10-2-3-11(16)15-14-10/h2-5H,1H3,(H,15,16)", "smiles": "Cc1c(Cl)cc(cc1Cl)c1n[nH]c(=O)cc1"}, {"compound_id": 3242040, "pref_name": "4-(PENTADECAN-3-YL)BENZENE-1-SULFONIC ACID", "inchikey": "LBECBDBROSKIAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O3S/c1-3-5-6-7-8-9-10-11-12-13-14-19(4-2)20-15-17-21(18-16-20)25(22,23)24/h15-19H,3-14H2,1-2H3,(H,22,23,24)", "smiles": "CCCCCCCCCCCCC(CC)c1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3200707, "pref_name": "2-PROPENOIC ACID, 3-(2-FURANYL)-", "inchikey": "ZCJLOOJRNPHKAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+", "smiles": "OC(=O)/C=C/c1ccco1"}, {"compound_id": 3445072, "pref_name": "PROPYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "SITHCODSMDKIPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN2O4S/c1-5-10-29-22(27)18-13(3)24-12(2)17(21(26)28-4)19(18)16-11-30-20(25-16)14-6-8-15(23)9-7-14/h6-9,11,19,24H,5,10H2,1-4H3", "smiles": "CCCOC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC)C"}, {"compound_id": 2320405, "pref_name": "PROXYPHYLLINE", "inchikey": "KYHQZNGJUGFTGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3", "smiles": "CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C"}, {"compound_id": 3243688, "pref_name": "5(OR 6)-(2,2-DIMETHOXYETHOXY)-3A,4,5,6,7,7A-HEXAHYDRO-4,7-METHANO-1H-INDENE", "inchikey": "QEBGKUMRBYPVBR-ZUWCUPBKSA-N", "inchi": "InChI=1S/C15H26O3/c1-10-8-14(18-9-15(16-3)17-4)11(2)13-7-5-6-12(10)13/h5,7,10-15H,6,8-9H2,1-4H3/t10-,11+,12-,13-,14+/m0/s1", "smiles": "COC(CO[C@@H]1C[C@H](C)[C@@H]2CC=C[C@H]2[C@H]1C)OC"}, {"compound_id": 3444881, "pref_name": "3-METHYL-5-(3-(4-OXO-4H-CHROMEN-2-YL)BENZYLIDENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "DSPIFFBJJXUZKL-VCHYOVAHSA-N", "inchi": "InChI=1S/C20H13NO4S/c1-21-19(23)18(26-20(21)24)10-12-5-4-6-13(9-12)17-11-15(22)14-7-2-3-8-16(14)25-17/h2-11H,1H3/b18-10+", "smiles": "CN1C(=O)S\\C(=C\\c2cccc(c2)C3=CC(=O)c4ccccc4O3)\\C1=O"}, {"compound_id": 3251251, "pref_name": "1-BUTYLPIPERIDIN-3-OL", "inchikey": "UISZWADDKPLXNW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19NO/c1-2-3-6-10-7-4-5-9(11)8-10/h9,11H,2-8H2,1H3", "smiles": "OC1CN(CCCC)CCC1"}, {"compound_id": 3248071, "pref_name": "BENZENAMINE, 2,5-DIBUTOXY-4-(1-PYRROLIDINYL)-", "inchikey": "LWCNNIJUQDICTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30N2O2/c1-3-5-11-21-17-14-16(20-9-7-8-10-20)18(13-15(17)19)22-12-6-4-2/h13-14H,3-12,19H2,1-2H3", "smiles": "CCCCOc1cc(N2CCCC2)c(OCCCC)cc1N"}, {"compound_id": 3257276, "pref_name": "4-BROMOAMPHETAMINE", "inchikey": "SMNXUMMCCOZPPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12BrN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3", "smiles": "CC(CC1=CC=C(C=C1)Br)N"}, {"compound_id": 3444849, "pref_name": "4-(4-(HEXYLOXY)PHENYL)-3-PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "FGUJNIVNUUEINQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O/c1-2-3-4-8-15-24-19-13-11-18(12-14-19)23-16-21-22-20(23)17-9-6-5-7-10-17/h5-7,9-14,16H,2-4,8,15H2,1H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2c3ccccc3"}, {"compound_id": 3196939, "pref_name": "DITRIDECYL (2Z)-2-BUTENEDIOATE", "inchikey": "DFKBFBPHOGVNGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H56O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-29(31)25-26-30(32)34-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-28H2,1-2H3", "smiles": "CCCCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCCCC"}, {"compound_id": 3435511, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DIMETHYLBENZOYL)-2-METHYLBENZOFURAN-6-CARBOHYDRAZIDE", "inchikey": "XEEMTOZCOTZEAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N2O3/c1-14-9-15(2)11-19(10-14)22(27)25(23(4,5)6)24-21(26)18-8-7-17-12-16(3)28-20(17)13-18/h7-13H,1-6H3,(H,24,26)", "smiles": "Cc1oc2cc(ccc2c1)C(=O)NN(C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3253055, "pref_name": "SODIUM DIHYDROGEN CITRATE", "inchikey": "HWPKGOGLCKPRLZ-UHFFFAOYSA-M", "smiles": "[Na+].OC(=O)CC(O)(CC([O-])=O)C(O)=O"}, {"compound_id": 3432539, "pref_name": "2-(DIMETHYLAMINO)-5,6-DIMETHYLPYRIMIDIN-4-YL DIMETHYLCARBAMATE ", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3", "smiles": "CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C"}, {"compound_id": 3452173, "pref_name": "2-AMINO-4-(4-CHLORO-PHENYL)-6-[4-(2-OXO-2HCHROMEN-4-YLAMINO)-PHENYL]-NICOTINONITRILE", "inchikey": "OPDYGBGGVQXNQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H17ClN4O2/c28-18-9-5-16(6-10-18)21-13-23(32-27(30)22(21)15-29)17-7-11-19(12-8-17)31-24-14-26(33)34-25-4-2-1-3-20(24)25/h1-14,31H,(H2,30,32)", "smiles": "Nc1nc(cc(c2ccc(Cl)cc2)c1C#N)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3210454, "pref_name": "3-BROMO-4-METHOXYBENZOIC ACID", "inchikey": "BBPZABXVRBFWGD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7BrO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)", "smiles": "O=C(O)C1=CC=C(OC)C(Br)=C1"}, {"compound_id": 3218309, "pref_name": "DODEC-2-ENEDIOIC ACID", "inchikey": "MAZWDMBCPDUFDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)", "smiles": "O=C(O)C=CCCCCCCCCC(=O)O"}, {"compound_id": 3241335, "pref_name": "B18C6-BENZO CROWN ETHER", "inchikey": "DSFHXKRFDFROER-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O6/c1-2-4-16-15(3-1)21-13-11-19-9-7-17-5-6-18-8-10-20-12-14-22-16/h1-4H,5-14H2", "smiles": "C1COCCOCCOCCOCCOc2ccccc2O1"}, {"compound_id": 2323963, "pref_name": "DROPERIDOL", "inchikey": "RMEDXOLNCUSCGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)", "smiles": "O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1"}, {"compound_id": 3460496, "pref_name": "2-(3-HYDROXY-4-METHOXYPHENYL)-5,7-DIMETHOXYCHROMAN-4-ONE", "inchikey": "OUJXARXMFHBXNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O6/c1-21-11-7-16(23-3)18-13(20)9-15(24-17(18)8-11)10-4-5-14(22-2)12(19)6-10/h4-8,15,19H,9H2,1-3H3", "smiles": "COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccc(OC)c(O)c3"}, {"compound_id": 3244624, "pref_name": "TRICETIN", "inchikey": "ARSRJFRKVXALTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H", "smiles": "C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O"}, {"compound_id": 3460486, "pref_name": "2-(4-(2,6-DIMETHYLPIPERIDIN-1-YL)BUT-2-YNYL)-1H-INDENE-1,3(2H)-DIONE", "inchikey": "UDMOCMSMCXWGDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO2/c1-14-8-7-9-15(2)21(14)13-6-5-12-18-19(22)16-10-3-4-11-17(16)20(18)23/h3-4,10-11,14-15,18H,7-9,12-13H2,1-2H3", "smiles": "CC1CCCC(C)N1CC#CCC2C(=O)c3ccccc3C2=O"}, {"compound_id": 2128041, "pref_name": "RGB-286638", "inchikey": "XLSYZSRXVVCHLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38)", "smiles": "COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1"}, {"compound_id": 3206564, "pref_name": "BENZOYL CHLORIDE, 4-IODO-", "inchikey": "NJAKCIUOTIPYED-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClIO/c8-7(10)5-1-3-6(9)4-2-5/h1-4H", "smiles": "ClC(=O)c1ccc(I)cc1"}, {"compound_id": 3226670, "pref_name": "AZIRIDINE, HOMOPOLYMER, REACTION PRODUCTS WITH EPICHLOROHYDRIN.", "inchikey": "RZEOGCQQWUAKHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO.C2H5N/c4-1-3-2-5-3;1-2-3-1/h3H,1-2H2;3H,1-2H2", "smiles": "C1CN1.ClCC1CO1"}, {"compound_id": 3209919, "pref_name": "DIOLEOYL PHTHALATE", "inchikey": "RQMMKFZTHAGWGU-CLFAGFIQSA-N", "inchi": "InChI=1/C44H70O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-41(45)49-43(47)39-35-33-34-36-40(39)44(48)50-42(46)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-36H,3-16,21-32,37-38H2,1-2H3", "smiles": "O=C(OC(=O)CCCCCCCC=CCCCCCCCC)C=1C=CC=CC1C(=O)OC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3452165, "pref_name": "4-{4-[2-AMINO-6-(2-BROMO-PHENYL)-PYRIMIDIN-4-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "FTRURMZGHLPCOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17BrN4O2/c26-19-7-3-1-5-17(19)21-13-20(29-25(27)30-21)15-9-11-16(12-10-15)28-22-14-24(31)32-23-8-4-2-6-18(22)23/h1-14,28H,(H2,27,29,30)", "smiles": "Nc1nc(cc(n1)c2ccccc2Br)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3450125, "pref_name": "ETHYL 2-(4-(2-ETHYLBUTYL)PHENOXY)ETHYLCARBAMATE", "inchikey": "RWCXVVGXLHJNHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3/c1-4-14(5-2)13-15-7-9-16(10-8-15)21-12-11-18-17(19)20-6-3/h7-10,14H,4-6,11-13H2,1-3H3,(H,18,19)", "smiles": "CCOC(=O)NCCOc1ccc(CC(CC)CC)cc1"}, {"compound_id": 3215838, "pref_name": "3-BENZYLIDENEBORNAN-2-ONE", "inchikey": "OIQXFRANQVWXJF-ACCUITESSA-N", "inchi": "InChI=1S/C17H20O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/b13-11+", "smiles": "CC1(C)C2CCC1(C)C(=O)C2=Cc1ccccc1"}, {"compound_id": 3456205, "pref_name": "4-CHLORO-3-METHYLPHENYL DIMETHYLCARBAMATE", "inchikey": "VUKKITSVDNZQSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO2/c1-7-6-8(4-5-9(7)11)14-10(13)12(2)3/h4-6H,1-3H3", "smiles": "CN(C)C(=O)Oc1ccc(Cl)c(C)c1"}, {"compound_id": 3437993, "pref_name": "4-BROMO-2-((4-CHLOROPHENYLIMINO)METHYL)PHENOL", "inchikey": "VSAVFQLPHIEAFP-LZYBPNLTSA-N", "inchi": "InChI=1S/C13H9BrClNO/c14-10-1-6-13(17)9(7-10)8-16-12-4-2-11(15)3-5-12/h1-8,17H/b16-8+", "smiles": "Oc1ccc(Br)cc1\\C=N\\c2ccc(Cl)cc2"}, {"compound_id": 3193169, "pref_name": "TIOXIDAZOLE", "inchikey": "HLLICFJUWSZHRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O3S/c1-3-6-17-8-4-5-9-10(7-8)18-11(13-9)14-12(15)16-2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)", "smiles": "CCCOc1cc2c(cc1)nc(NC(=O)OC)s2"}, {"compound_id": 3451038, "pref_name": "2-(4-CHLOROPHENYL)-5-((5-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-1,3,4-OXADIAZOLE", "inchikey": "ANLRWQCIMQYDIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN4OS/c1-10-2-7-13-14(8-10)20-15(19-13)9-24-17-22-21-16(23-17)11-3-5-12(18)6-4-11/h2-8H,9H2,1H3,(H,19,20)", "smiles": "Cc1ccc2[nH]c(CSc3oc(nn3)c4ccc(Cl)cc4)nc2c1"}, {"compound_id": 3444483, "pref_name": "4-(3-OXO-3-(5-(N-(4-(TRIFLUOROMETHYLSULFONYL)PHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "XXDNPQLKAATEDX-MHWRWJLKSA-N", "inchi": "InChI=1S/C30H23F3N2O9S2/c1-18(36)43-26-15-9-20(17-27(26)44-19(2)37)10-16-29(38)34-25-7-3-6-24-23(25)5-4-8-28(24)46(41,42)35-21-11-13-22(14-12-21)45(39,40)30(31,32)33/h3-17,35H,1-2H3,(H,34,38)/b16-10+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)Nc4ccc(cc4)S(=O)(=O)C(F)(F)F)cc1OC(=O)C"}, {"compound_id": 2322379, "pref_name": "EMTRICITABINE, (+/-)-", "inchikey": "XQSPYNMVSIKCOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)", "smiles": "Nc1nc(=O)n(C2CSC(CO)O2)cc1F"}, {"compound_id": 3230667, "pref_name": "SODIUM [4-(DIMETHYLAMINO)PHENYL]PHOSPHINATE", "inchikey": "FGWROZNNQUBUPH-UHFFFAOYSA-M", "inchi": "InChI=1/C8H12NO2P.Na/c1-9(2)7-3-5-8(6-4-7)12(10)11;/h3-6,12H,1-2H3,(H,10,11);/q;+1/p-1", "smiles": "[Na+].O=P([O-])C1=CC=C(C=C1)N(C)C"}, {"compound_id": 3229214, "pref_name": "DIBENZOTHIOPHENE", "inchikey": "IYYZUPMFVPLQIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H", "smiles": "c1ccc2c(c1)sc1ccccc21"}, {"compound_id": 3202112, "pref_name": "1-(2-BROMOETHYL)-4-ETHYL-1,4-DIHYDRO-5H-TETRAZOL-5-ONE", "inchikey": "KQKSCWCKLKLXJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9BrN4O/c1-2-9-5(11)10(4-3-6)8-7-9/h2-4H2,1H3", "smiles": "CCn1nnn(CCBr)c1=O"}, {"compound_id": 3237884, "pref_name": "2-OCTANOL, 2,6-DIMETHYL-, 2-ACETATE", "inchikey": "UCFDRKLPNGITFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h10H,6-9H2,1-5H3", "smiles": "CCC(C)CCCC(C)(C)OC(C)=O"}, {"compound_id": 3203992, "pref_name": "NAPHTHO(1,2-B)THIOPHENE", "inchikey": "XHYRHAQEXJIVJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8S/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11/h1-8H", "smiles": "s1ccc2ccc3ccccc3c12"}, {"compound_id": 3453810, "pref_name": "N-(3,5-DICHLORO-4-ETHOXYPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "KXIGOAPFQUDSBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14Cl2N2O2/c1-3-16-11-9(12)5-8(6-10(11)13)14-7-15-17-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)", "smiles": "CCO\\N=C\\Nc1cc(Cl)c(OCC)c(Cl)c1"}, {"compound_id": 3427943, "pref_name": "3,5-DIHYDROXYBENZOIC ACID", "inchikey": "UYEMGAFJOZZIFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)", "smiles": "OC(=O)c1cc(O)cc(O)c1"}, {"compound_id": 3452980, "pref_name": "N-(BENZO[D]THIAZOL-2-YL)-2-(5-(2-OXO-2H-CHROMEN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)ACETAMIDE", "inchikey": "NWHWGROHXJLZFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12N4O4S2/c25-16(22-19-21-13-6-2-4-8-15(13)30-19)10-29-20-24-23-17(28-20)12-9-11-5-1-3-7-14(11)27-18(12)26/h1-9H,10H2,(H,21,22,25)", "smiles": "O=C(CSc1oc(nn1)C2=Cc3ccccc3OC2=O)Nc4nc5ccccc5s4"}, {"compound_id": 3261114, "pref_name": "2-PENTENE", "inchikey": "QMMOXUPEWRXHJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3-", "smiles": "CC/C=CC"}, {"compound_id": 3440763, "pref_name": "(Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1-(4-FLUOROPHENYL)-1,2,3,6-TETRAHYDROPYRIMIDINE", "inchikey": "YWIOZUWVHOKKGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClFN5O2/c1-3-24(11-14-4-9-18(20)22-10-14)19-17(26(27)28)12-25(13-23(19)2)16-7-5-15(21)6-8-16/h4-10H,3,11-13H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)c3ccc(F)cc3)[N+](=O)[O-]"}, {"compound_id": 3253845, "pref_name": "4-FLUOROANISOLE", "inchikey": "VIPWUFMFHBIKQI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7FO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3", "smiles": "FC1=CC=C(OC)C=C1"}, {"compound_id": 3220486, "pref_name": "M-METHYLBENZYL THIOCYANATE", "inchikey": "NSGWUGKMTAEVPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9NS/c1-8-3-2-4-9(5-8)6-11-7-10/h2-5H,6H2,1H3", "smiles": "N#CSCC=1C=CC=C(C1)C"}, {"compound_id": 3195125, "pref_name": "A,A,A',A'-TETRACHLORO-P-XYLENE", "inchikey": "VOWDXSFJQOEFSH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6Cl4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4,7-8H", "smiles": "ClC(Cl)C1=CC=C(C=C1)C(Cl)Cl"}, {"compound_id": 3213209, "pref_name": "3-OXOHEXANOIC ACID GLYCERIDE", "inchikey": "AGHCATLQZLZHHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O5/c1-2-3-7(11)4-9(13)14-6-8(12)5-10/h8,10,12H,2-6H2,1H3", "smiles": "OCC(O)COC(=O)CC(=O)CCC"}, {"compound_id": 2128396, "pref_name": "TEGAFUR", "inchikey": "WFWLQNSHRPWKFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)", "smiles": "O=c1[nH]c(=O)n(C2CCCO2)cc1F"}, {"compound_id": 3432690, "pref_name": "N'-(HYDRAZINECARBONOTHIOYL)-2-[(2-METHYL-3-(2-METHYLPHENYL)-4(3H)-QUINAZOLIN-8-YLOXY)ACETYL]ACETOHYDRAZIDE ", "inchikey": "ZEBSWUIYOUORDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N6O3S/c1-11-6-3-4-8-14(11)25-12(2)21-17-13(18(25)27)7-5-9-15(17)28-10-16(26)23-24-19(29)22-20/h3-9H,10,20H2,1-2H3,(H,23,26)(H2,22,24,29)", "smiles": "CC1=Nc2c(OCC(=O)NNC(=S)NN)cccc2C(=O)N1c3ccccc3C"}, {"compound_id": 3429740, "pref_name": "ROCAGLAMIDE", "inchikey": "DAPAQENNNINUPW-IDAMAFBJSA-N", "inchi": "InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1", "smiles": "COc1ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H]([C@H]3c5ccccc5)C(=O)N(C)C"}, {"compound_id": 3212399, "pref_name": "2'-CHLORO-4-TRIFLUOROMETHOXYBENZOPHENONE", "inchikey": "XUMDUKMAADXRGL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H8ClF3O2/c15-12-4-2-1-3-11(12)13(19)9-5-7-10(8-6-9)20-14(16,17)18/h1-8H", "smiles": "O=C(C1=CC=C(OC(F)(F)F)C=C1)C=2C=CC=CC2Cl"}, {"compound_id": 3428191, "pref_name": "(E)-4-DIETHYLAMINO-PENT-2-ENOIC ACID [4-(3-CHLORO-4-FLUORO-PHENYLAMINO)-3-CYANO-7-METHOXY-QUINOLIN-6-YL]-AMIDE ", "inchikey": "OYSSIBSGJAMGFJ-JXMROGBWSA-N", "inchi": "InChI=1S/C26H27ClFN5O2/c1-5-33(6-2)16(3)7-10-25(34)32-23-12-19-22(13-24(23)35-4)30-15-17(14-29)26(19)31-18-8-9-21(28)20(27)11-18/h7-13,15-16H,5-6H2,1-4H3,(H,30,31)(H,32,34)/b10-7+", "smiles": "CCN(CC)C(C)\\C=C\\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OC)C#N"}, {"compound_id": 3210663, "pref_name": "3-AMINO-6-CHLORO-PYRIDINE-2-CARBOXYLIC ACID", "inchikey": "MYKJVLTXPNIGOV-KTKRTIGZSA-N", "inchi": "InChI=1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3/b10-9-", "smiles": "CCN(C/C=Cc1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1"}, {"compound_id": 3451526, "pref_name": "(E)-1-(6'-HYDROXY-1',3'-DIMETHYL-1',2',3',4'-TETRAHYDRO-2,4-DIOXOPYRIMIDIN-5-YL)-3-[-P-{(1''-(P-BROMOPHENYL)-1H-1'',2'',3''-TRIAZOL-4''-YL)METHOXY}PHENYL]-PROP-2-ENE-1-ONE", "inchikey": "LFBORVQJFAJLJW-LFYBBSHMSA-N", "inchi": "InChI=1S/C24H20BrN5O5/c1-28-22(32)21(23(33)29(2)24(28)34)20(31)12-5-15-3-10-19(11-4-15)35-14-17-13-30(27-26-17)18-8-6-16(25)7-9-18/h3-13,32H,14H2,1-2H3/b12-5+", "smiles": "CN1C(=C(C(=O)\\C=C\\c2ccc(OCc3cn(nn3)c4ccc(Br)cc4)cc2)C(=O)N(C)C1=O)O"}, {"compound_id": 3452679, "pref_name": "3-(BUTYRYLOXY)PROPYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE", "inchikey": "REJFSJHBERAVSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H37NO5/c1-6-8-25(31)34-17-7-18-35-27(33)21-11-9-20(10-12-21)26(32)30-22-13-14-23-24(19-22)29(4,5)16-15-28(23,2)3/h9-14,19H,6-8,15-18H2,1-5H3,(H,30,32)", "smiles": "CCCC(=O)OCCCOC(=O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C"}, {"compound_id": 3200020, "pref_name": "PHENOL, 3-PHENOXY-", "inchikey": "HBUCPZGYBSEEHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H", "smiles": "OC1=CC(OC2=CC=CC=C2)=CC=C1"}, {"compound_id": 3261785, "pref_name": "3-DIBENZOFURANCARBOXAMIDE, N-(2,5-DIMETHOXYPHENYL)-2-HYDROXY-", "inchikey": "IWWAOEHIGYWDRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO5/c1-25-12-7-8-19(26-2)16(9-12)22-21(24)15-11-20-14(10-17(15)23)13-5-3-4-6-18(13)27-20/h3-11,23H,1-2H3,(H,22,24)", "smiles": "COc1cc(NC(=O)c2cc3c(cc2O)c2c(o3)cccc2)c(OC)cc1"}, {"compound_id": 3217390, "pref_name": "4-(4-BIPHENYLYL)-2-METHYL-1,3-THIAZOLE", "inchikey": "OKOZRTTWERNRQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NS/c1-12-17-16(11-18-12)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11H,1H3", "smiles": "Cc1nc(cs1)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3451998, "pref_name": "5-(5-METHYL-2-PHENYL-1H-INDOL-3-YL)-7-(4-CHLOROPHENYL)PYRIDO[2,3-D]PYRIMIDIN-4-AMINE", "inchikey": "HKJFOYFKWLZOIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20ClN5/c1-16-7-12-22-20(13-16)24(26(33-22)18-5-3-2-4-6-18)21-14-23(17-8-10-19(29)11-9-17)34-28-25(21)27(30)31-15-32-28/h2-15,33H,1H3,(H2,30,31,32,34)", "smiles": "Cc1ccc2[nH]c(c3ccccc3)c(c4cc(nc5ncnc(N)c45)c6ccc(Cl)cc6)c2c1"}, {"compound_id": 3230125, "pref_name": "6-KETOPROSTAGLANDIN E1", "inchikey": "ROUDCKODIMKLNO-CTBSXBMHSA-N", "inchi": "InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(O)=O"}, {"compound_id": 3438431, "pref_name": "5-METHYL-3-NITROIMIDAZO[1,2-A]PYRIDINE-2-CARBONITRILE", "inchikey": "HFOQHIYZIDWSTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N4O2/c1-6-3-2-4-8-11-7(5-10)9(12(6)8)13(14)15/h2-4H,1H3", "smiles": "Cc1cccc2nc(C#N)c([N+](=O)[O-])n12"}, {"compound_id": 3430929, "pref_name": "NICOTINIC ACID (4-HYDROXY-BENZYLIDENE)-HYDRAZIDE ", "inchikey": "ILQGNUZMHMAUIR-OVCLIPMQSA-N", "inchi": "InChI=1S/C13H11N3O2/c17-12-5-3-10(4-6-12)8-15-16-13(18)11-2-1-7-14-9-11/h1-9,17H,(H,16,18)/b15-8+", "smiles": "Oc1ccc(\\C=N\\NC(=O)c2cccnc2)cc1"}, {"compound_id": 3428791, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1-BUTYL-5-ETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "VLJLIYWVQUIPPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6O2/c1-3-5-14-30-21(4-2)22(24(31)32)20(27-30)15-16-10-12-17(13-11-16)18-8-6-7-9-19(18)23-25-28-29-26-23/h6-13H,3-5,14-15H2,1-2H3,(H,31,32)(H,25,26,28,29)", "smiles": "CCCCn1nc(Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c(C(=O)O)c1CC"}, {"compound_id": 3230642, "pref_name": "3,5-BIS(BUTOXYMETHYL)TETRAHYDRO-4H-1,3,5-OXADIAZIN-4-ONE", "inchikey": "YOBPNEJRBSOFAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26N2O4/c1-3-5-7-17-9-14-11-19-12-15(13(14)16)10-18-8-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCOCN1COCN(COCCCC)C1=O"}, {"compound_id": 3259599, "pref_name": "IMIDODICARBONIC DIAMIDE, N,N',2-TRIS(6-ISOCYANATOHEXYL)-", "inchikey": "QKOWXXDOHMJOMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38N6O5/c30-19-24-13-7-1-3-10-16-27-22(33)29(18-12-6-5-9-15-26-21-32)23(34)28-17-11-4-2-8-14-25-20-31/h1-18H2,(H,27,33)(H,28,34)", "smiles": "O=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O"}, {"compound_id": 3238212, "pref_name": "1,5-DIAMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID", "inchikey": "DWBYKKOMRNYEMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O5S/c15-8-3-1-2-6-10(8)13(17)7-4-5-9(22(19,20)21)12(16)11(7)14(6)18/h1-5H,15-16H2,(H,19,20,21)", "smiles": "Nc1c2C(=O)c3c(c(N)c(cc3)S(=O)(=O)O)C(=O)c2ccc1"}, {"compound_id": 3229593, "pref_name": "1-AMINO-4-HYDROXY-2-(3-HYDROXYBUTOXY)ANTHRAQUINONE", "inchikey": "QDUNJVJBFUFOKM-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17NO5/c1-9(20)6-7-24-13-8-12(21)14-15(16(13)19)18(23)11-5-3-2-4-10(11)17(14)22/h2-5,8-9,20-21H,6-7,19H2,1H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C3=C(N)C(OCCC(O)C)=CC(O)=C13"}, {"compound_id": 3256129, "pref_name": "(1-METHYLETHYLIDENE)BIS[(2-METHYL-4,1-PHENYLENE)OXY(1-METHYL-2,1-ETHANEDIYL)] DIACRYLATE", "inchikey": "HQKHHXPFUXAMQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H36O6/c1-9-27(30)34-21(5)17-32-25-13-11-23(15-19(25)3)29(7,8)24-12-14-26(20(4)16-24)33-18-22(6)35-28(31)10-2/h9-16,21-22H,1-2,17-18H2,3-8H3", "smiles": "CC(COc1ccc(cc1C)C(C)(C)c2ccc(OCC(C)OC(=O)C=C)c(C)c2)OC(=O)C=C"}, {"compound_id": 3195315, "pref_name": "D-\u200bALLOSE", "inchikey": "GZCGUPFRVQAUEE-BGPJRJDNSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O"}, {"compound_id": 3194950, "pref_name": "VINYLPHOSPHONIC ACID", "inchikey": "ZTWTYVWXUKTLCP-UHFFFAOYSA-N", "inchi": "InChI=1/C2H5O3P/c1-2-6(3,4)5/h2H,1H2,(H2,3,4,5)", "smiles": "O=P(O)(O)C=C"}, {"compound_id": 3441875, "pref_name": "N-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,14,17,26-TETRAKIS(4-AMINOBUTYL)-11-BENZYL-20-SEC-BUTYL-32-CARBAMOYL-1-(1H-INDOL-3-YL)-8,23-DIISOBUTYL-29-ISOPROPYL-34-METHYL-3,6,9,12,15,18,21,24,27,30-DECAOXO-4,7,10,13,16,19,22,25,28,31-DECAAZAPENTATRIACONTAN-2-YL)PALMITAMIDE", "inchikey": "YUWZERQLPMKPQP-ZHMUBKOPSA-N", "inchi": "InChI=1S/C89H153N17O12/c1-12-14-15-16-17-18-19-20-21-22-23-24-28-47-76(107)96-75(56-64-57-95-66-42-30-29-41-65(64)66)87(116)99-68(44-32-36-49-91)81(110)102-72(53-59(5)6)85(114)103-74(55-63-39-26-25-27-40-63)86(115)98-67(43-31-35-48-90)80(109)97-70(46-34-38-51-93)83(112)106-78(62(11)13-2)89(118)104-73(54-60(7)8)84(113)100-69(45-33-37-50-92)82(111)105-77(61(9)10)88(117)101-71(79(94)108)52-58(3)4/h25-27,29-30,39-42,57-62,67-75,77-78,95H,12-24,28,31-38,43-56,90-93H2,1-11H3,(H2,94,108)(H,96,107)(H,97,109)(H,98,115)(H,99,116)(H,100,113)(H,101,117)(H,102,110)(H,103,114)(H,104,118)(H,105,111)(H,106,112)/t62-,67-,68-,69-,70-,71-,72-,73-,74-,75-,77-,78-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N"}, {"compound_id": 3440223, "pref_name": "5-(4-CHLOROPHENYLTHIO)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE O-(2-CHLOROTHIAZOL-5-YL)METHYL OXIME", "inchikey": "FMMFWRPCRKSPKL-HCGXMYGOSA-N", "inchi": "InChI=1S/C16H11Cl2F3N4OS2/c1-25-14(27-10-4-2-9(17)3-5-10)12(13(24-25)16(19,20)21)7-23-26-8-11-6-22-15(18)28-11/h2-7H,8H2,1H3/b23-7+", "smiles": "Cn1nc(c(\\C=N\\OCc2cnc(Cl)s2)c1Sc3ccc(Cl)cc3)C(F)(F)F"}, {"compound_id": 2128774, "pref_name": "PHOSPHORIC ACID", "inchikey": "NBIIXXVUZAFLBC-UHFFFAOYSA-N", "inchi": "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)", "smiles": "O=P(O)(O)O"}, {"compound_id": 3246999, "pref_name": "CGA 205374", "inchikey": "HCYKJGWQCCFTNV-UHFFFAOYSA-N", "smiles": "C1=C(C=CC(=C1)OC2=CC=C(C(=C2)Cl)C(=O)CN3C=NC=N3)Cl"}, {"compound_id": 3453603, "pref_name": "N-(2-FLUOROBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "XSBSGHCORWUWHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11FN2O/c11-9-4-2-1-3-8(9)7-13-10-12-5-6-14-10/h1-4H,5-7H2,(H,12,13)", "smiles": "Fc1ccccc1CNC2=NCCO2"}, {"compound_id": 3449462, "pref_name": "4-[CHLORO(4-CHLOROPHENYL)METHYL]-3-METHYLFUROXAN", "inchikey": "XBICRVGFFOSQQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Cl2N2O2/c1-6-10(13-16-14(6)15)9(12)7-2-4-8(11)5-3-7/h2-5,9H,1H3", "smiles": "Cc1c(no[n+]1[O-])C(Cl)c2ccc(Cl)cc2"}, {"compound_id": 3250229, "pref_name": "4-(METHYLSULFONYL)PHENYLACETIC ACID", "inchikey": "HGGWOSYNRVOQJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)", "smiles": "C[S](=O)(=O)c1ccc(CC([O-])=O)cc1"}, {"compound_id": 3457863, "pref_name": "(2S,3R)-2-AMINO-N-(5-((E)-3-(FURAN-2-YL)ACRYLAMIDO)-2-HYDROXYPHENYL)-3-HYDROXYBUTANAMIDE HYDROCHLORIDE", "inchikey": "FJPYCSYSJORQSZ-XQQPQYFBSA-N", "inchi": "InChI=1S/C17H19N3O5.ClH/c1-10(21)16(18)17(24)20-13-9-11(4-6-14(13)22)19-15(23)7-5-12-3-2-8-25-12;/h2-10,16,21-22H,18H2,1H3,(H,19,23)(H,20,24);1H/b7-5+;/t10-,16+;/m1./s1", "smiles": "Cl.C[C@@H](O)[C@H](N)C(=O)Nc1cc(NC(=O)\\C=C\\c2occc2)ccc1O"}, {"compound_id": 3249315, "pref_name": "4-AMINO-3,5-DICHLOROBENZOIC ACID", "inchikey": "UHXYYTSWBYTDPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)", "smiles": "Nc1c(Cl)cc(cc1Cl)C(=O)O"}, {"compound_id": 3247914, "pref_name": "2-BUTANONE, 1-HYDROXY-", "inchikey": "GFAZHVHNLUBROE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3", "smiles": "CCC(=O)CO"}, {"compound_id": 3435053, "pref_name": "2-(2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)ETHANOL", "inchikey": "KCAVISIDSPWHEB-AATRIKPKSA-N", "inchi": "InChI=1S/C6H11N3O3/c10-4-3-8-2-1-7-6(8)5-9(11)12/h5,7,10H,1-4H2/b6-5+", "smiles": "OCCN1CCN/C/1=C\\[N+](=O)[O-]"}, {"compound_id": 3246097, "pref_name": "4-DODECYLBENZENESULFONIC ACID (C12-LAS LINEAR)", "inchikey": "KWXICGTUELOLSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)", "smiles": "CCCCCCCCCCCCc1ccc(cc1)S(O)(=O)=O"}, {"compound_id": 3459919, "pref_name": "7'-AMINO-5-BROMO-2,2',4'-TRIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE", "inchikey": "QWULGSDQBUYDGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8BrN5O4/c16-5-1-2-8-6(3-5)15(13(23)19-8)7(4-17)10(18)25-12-9(15)11(22)20-14(24)21-12/h1-3H,18H2,(H,19,23)(H2,20,21,22,24)", "smiles": "NC1=C(C#N)C2(C(=O)Nc3ccc(Br)cc23)C4=C(NC(=O)NC4=O)O1"}, {"compound_id": 3447760, "pref_name": "2-(N-DIFLUOROACETYLIMINO)-5-METHYL-3-(3-TRIFLUOROMETHYLPHENYL)-1,3-THIAZOLINE", "inchikey": "JNXVDQMTZWUXRC-UNOMPAQXSA-N", "inchi": "InChI=1S/C13H9F5N2OS/c1-7-6-20(12(22-7)19-11(21)10(14)15)9-4-2-3-8(5-9)13(16,17)18/h2-6,10H,1H3/b19-12-", "smiles": "CC1=CN(\\C(=N\\C(=O)C(F)F)\\S1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3216653, "pref_name": "(4-ETHYLPHENOXY)ACETIC ACID", "inchikey": "WVELHLIHMYYZAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-2-8-3-5-9(6-4-8)13-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)", "smiles": "CCc1ccc(OCC(=O)O)cc1"}, {"compound_id": 3450185, "pref_name": "(-)-(S)-1-(1-PHENYLETHYL)-3-(4-(TRIFLUOROMETHYL)PHENYL)UREA ", "inchikey": "RSRUKKAYNFZYGD-NSHDSACASA-N", "inchi": "InChI=1S/C16H15F3N2O/c1-11(12-5-3-2-4-6-12)20-15(22)21-14-9-7-13(8-10-14)16(17,18)19/h2-11H,1H3,(H2,20,21,22)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccc(cc1)C(F)(F)F)c2ccccc2"}, {"compound_id": 3203337, "pref_name": "PYRIDINE, 4-ETHYL-3-METHYL-", "inchikey": "NJQZTGGQYUUYKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-3-8-4-5-9-6-7(8)2/h4-6H,3H2,1-2H3", "smiles": "CCc1c(C)cncc1"}, {"compound_id": 3194654, "pref_name": "ETHYL 7-(2,6-DIMETHYL-4-PYRIDYL)-1-ETHYL-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLATE", "inchikey": "COLYZJTVSVOCJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O3/c1-5-23-12-18(21(25)26-6-2)20(24)17-8-7-15(11-19(17)23)16-9-13(3)22-14(4)10-16/h7-12H,5-6H2,1-4H3", "smiles": "CCOC(=O)c1cn(CC)c2c(ccc(c2)c2cc(C)nc(C)c2)c1=O"}, {"compound_id": 3198177, "pref_name": "G 1616", "inchikey": "NKSZCPBUWGZONP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,7H,5-6H2", "smiles": "C1Cc2ccccc2C=N1"}, {"compound_id": 3223858, "pref_name": "2\u2032-DEOXYCYTIDINE 5\u2032-(TETRAHYDROGEN TRIPHOSPHATE)", "inchikey": "RGWHQCVHVJXOKC-SHYZEUOFSA-N", "inchi": "InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1", "smiles": "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O"}, {"compound_id": 3446116, "pref_name": "1-{4-BENZOYL-1-[4-(3-BENZYL-UREIDOCARBONYL)-PHENYL]-5-PHENYL-1H-PYRAZOLE-3-CARBONYL}-3-BENZYL-UREA", "inchikey": "BHPZFIORTBJVFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H32N6O5/c47-36(30-19-11-4-12-20-30)33-34(38(49)44-40(51)42-26-28-15-7-2-8-16-28)45-46(35(33)29-17-9-3-10-18-29)32-23-21-31(22-24-32)37(48)43-39(50)41-25-27-13-5-1-6-14-27/h1-24H,25-26H2,(H2,41,43,48,50)(H2,42,44,49,51)", "smiles": "O=C(NCc1ccccc1)NC(=O)c2ccc(cc2)n3nc(C(=O)NC(=O)NCc4ccccc4)c(C(=O)c5ccccc5)c3c6ccccc6"}, {"compound_id": 3249987, "pref_name": "SUBENDAZOLE", "inchikey": "DFNZCGDKDPIQQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5Cl3N4S3/c1-18-9-16-10(20-17-9)19-8-14-6-4(12)2-3(11)5(13)7(6)15-8/h2H,1H3,(H,14,15)", "smiles": "CSc1nsc(Sc2[nH]c3c(Cl)c(Cl)cc(Cl)c3n2)n1"}, {"compound_id": 3200853, "pref_name": "ADENOSINE N1-OXIDE", "inchikey": "VYSCKHGOLQAMAT-KQYNXXCUSA-N", "inchi": "InChI=1/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2", "smiles": "[O-][N+]1=CN=C2C(N=CN2C3OC(CO)C(O)C3O)=C1N"}, {"compound_id": 3245434, "pref_name": "9-METHOXYELLIPTICINE", "inchikey": "BKRMCDAOAQWNTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O/c1-10-15-9-19-7-6-13(15)11(2)18-17(10)14-8-12(21-3)4-5-16(14)20-18/h4-9,20H,1-3H3", "smiles": "CC(O)C(=O)O.COc1cc2c([nH]c3c2c(C)c2cnccc2c3C)cc1"}, {"compound_id": 3257321, "pref_name": "2-HYDROXYCYCLOHEXYL OCTANOATE", "inchikey": "NELXLKVTAUYLLT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O3/c1-2-3-4-5-6-11-14(16)17-13-10-8-7-9-12(13)15/h12-13,15H,2-11H2,1H3", "smiles": "O=C(OC1CCCCC1O)CCCCCCC"}, {"compound_id": 3226316, "pref_name": "CYCLOPENTANONE, 2-(1-HYDROXYPENTYL)-", "inchikey": "DYVAUIYAEICDNS-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H18O2/c1-2-3-6-9(11)8-5-4-7-10(8)12/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1", "smiles": "CCCCC(O)C1CCCC1=O"}, {"compound_id": 3451822, "pref_name": "1-(2,3-DIMETHYLPHENYL)-4-[(2E)-3-[1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL]PROP-2-ENOYL]PIPERAZINE", "inchikey": "IKHVMUIGSKTJEJ-VAWYXSNFSA-N", "inchi": "InChI=1S/C29H29N5O/c1-22-7-6-10-27(23(22)2)32-17-19-33(20-18-32)28(35)12-11-25-21-34(26-8-4-3-5-9-26)31-29(25)24-13-15-30-16-14-24/h3-16,21H,17-20H2,1-2H3/b12-11+", "smiles": "Cc1cccc(N2CCN(CC2)C(=O)\\C=C\\c3cn(nc3c4ccncc4)c5ccccc5)c1C"}, {"compound_id": 3218362, "pref_name": "5-(3,3-DIMETHYLOXIRANYL)-3-METHYLPENT-2-EN-1-YL ACETATE", "inchikey": "ICJOOVLSDYCSCJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O3/c1-9(7-8-14-10(2)13)5-6-11-12(3,4)15-11/h7,11H,5-6,8H2,1-4H3", "smiles": "O=C(OCC=C(C)CCC1OC1(C)C)C"}, {"compound_id": 3259322, "pref_name": "1-HYDROXY-4-[[3-(2-METHOXYETHOXY)PROPYL]AMINO]ANTHRAQUINONE", "inchikey": "CGSFGQWGUXHDKE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21NO5/c1-25-11-12-26-10-4-9-21-15-7-8-16(22)18-17(15)19(23)13-5-2-3-6-14(13)20(18)24/h2-3,5-8,21-22H,4,9-12H2,1H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(O)C13)NCCCOCCOC"}, {"compound_id": 3436209, "pref_name": "8-(MORPHOLINOMETHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "ZGWNJIXQKRNWHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O5/c23-18-12-19(14-4-6-16(7-5-14)22(24)25)27-20-15(2-1-3-17(18)20)13-21-8-10-26-11-9-21/h1-7,12H,8-11,13H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3cccc(CN4CCOCC4)c3O2"}, {"compound_id": 3432254, "pref_name": "1-(4-CHLOROPHENYL)-3-(2-(PYRIDIN-2-YL)ETHYL)THIOUREA ", "inchikey": "XDDXKUIHJPANCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN3S/c15-11-4-6-13(7-5-11)18-14(19)17-10-8-12-3-1-2-9-16-12/h1-7,9H,8,10H2,(H2,17,18,19)", "smiles": "Clc1ccc(NC(=S)NCCc2ccccn2)cc1"}, {"compound_id": 3217636, "pref_name": "2-METHYL-4-OXO-4H-PYRAN-3-YL 2-METHYL-PENT-2-EN-1-OATE", "inchikey": "JDOPMTLEFYDNNZ-VMPITWQZSA-N", "inchi": "InChI=1S/C12H14O4/c1-4-5-8(2)12(14)16-11-9(3)15-7-6-10(11)13/h5-7H,4H2,1-3H3/b8-5+", "smiles": "CCC=C(C)C(=O)Oc1c(C)occc1=O"}, {"compound_id": 3219328, "pref_name": "METHIONINE SULFOXIDE", "inchikey": "QEFRNWWLZKMPFJ-YGVKFDHGSA-N", "inchi": "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1", "smiles": "CS(=O)CCC(C(=O)O)N"}, {"compound_id": 3456365, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)-1H-PYRROL-2(5H)-ONE", "inchikey": "UEEPZIDIFJJCQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19F3N2OS/c1-13-12-27(21(2,3)20-26-16-9-4-5-10-17(16)29-20)19(28)18(13)14-7-6-8-15(11-14)22(23,24)25/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4cccc(c4)C(F)(F)F"}, {"compound_id": 3220448, "pref_name": "N(1),N(4)-DIETHYLPUTRESCINE", "inchikey": "JILXUIANNUALRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2/c1-3-10(4-2)8-6-5-7-9/h3-9H2,1-2H3", "smiles": "CCN(CC)CCCCN"}, {"compound_id": 3195214, "pref_name": "2,3,4-TRIMETHYLPYRIDINE", "inchikey": "HOPRXXXSABQWAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-6-4-5-9-8(3)7(6)2/h4-5H,1-3H3", "smiles": "Cc1ccnc(C)c1C"}, {"compound_id": 3238048, "pref_name": "CINAPROXEN", "inchikey": "HDTMMJMHZFBNKY-GTNSWQLSSA-N", "inchi": "InChI=1S/C19H21NO5S/c1-11(19(24)26-10-17(18(22)23)20-12(2)21)13-4-5-15-9-16(25-3)7-6-14(15)8-13/h4-9,11,17H,10H2,1-3H3,(H,20,21)(H,22,23)/t11-,17-/m0/s1", "smiles": "COc1ccc2cc(ccc2c1)[C@H](C)C(=O)SC[C@H](NC(C)=O)C(O)=O"}, {"compound_id": 3229113, "pref_name": "4-CHLORO-2-FLUORO-1-NITROBENZENE", "inchikey": "PTCPUGKKWNMITF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3ClFNO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H", "smiles": "O=[N+]([O-])C1=CC=C(Cl)C=C1F"}, {"compound_id": 3261093, "pref_name": "3-(2-ETHYLHEXYLOXY)PROPANE-1,2-DIOL", "inchikey": "NCZPCONIKBICGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O3/c1-3-5-6-10(4-2)8-14-9-11(13)7-12/h10-13H,3-9H2,1-2H3", "smiles": "CCCCC(CC)COCC(O)CO"}, {"compound_id": 3445296, "pref_name": "1-METHYL-2,6-BIS(P-METHOXYPHENYL)PIPERIDIN-4-ONE O-BENZYLOXIME", "inchikey": "NCQPDJJCFQMSAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H30N2O3/c1-29-26(21-9-13-24(30-2)14-10-21)17-23(28-32-19-20-7-5-4-6-8-20)18-27(29)22-11-15-25(31-3)16-12-22/h4-16,26-27H,17-19H2,1-3H3", "smiles": "COc1ccc(cc1)C2CC(=NOCc3ccccc3)CC(N2C)c4ccc(OC)cc4"}, {"compound_id": 3251898, "pref_name": "[(2-AMINO-2-OXOETHOXY)ACETATO(2-)]NICKEL", "inchikey": "WBZVQGYKIVWFGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO4/c5-3(6)1-9-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)", "smiles": "[Ni++].NC(=O)[CH-]OCC([O-])=O;[Co++].NC(=O)[CH-]OCC([O-])=O"}, {"compound_id": 3197152, "pref_name": "IODOCETILIC ACID (123 I)", "inchikey": "RNTWMPKPEATMJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31IO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)", "smiles": "OC(=O)CCCCCCCCCCCCCCCI"}, {"compound_id": 3217071, "pref_name": "APRIKALIM", "inchikey": "GKEMHVLBZNVZOI-SJKOYZFVSA-N", "inchi": "InChI=1S/C12H16N2OS2/c1-13-11(16)12(6-2-3-8-17(12)15)10-5-4-7-14-9-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,13,16)/t12-,17-/m1/s1", "smiles": "CNC(=S)[C@@]1(CCCC[S@+]1[O-])c2cccnc2"}, {"compound_id": 3442802, "pref_name": "PELARGONIDIN-3-GALACTOSIDE", "inchikey": "CAHGSEFWVUVGGL-IKMIHYQTSA-N", "inchi": "InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17+,18+,19-,21?;/m1./s1", "smiles": "[Cl-].OC[C@H]1OC(Oc2cc3c(O)cc(O)cc3[o+]c2c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3216063, "pref_name": "BENZENESULFONAMIDE, 4-AMINO-2-CHLORO-5-HYDROXY-", "inchikey": "WUDOEWHXJCBYJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2O3S/c7-3-1-4(8)5(10)2-6(3)13(9,11)12/h1-2,10H,8H2,(H2,9,11,12)", "smiles": "Nc1cc(Cl)c(cc1O)S(=O)(=O)N"}, {"compound_id": 2319541, "pref_name": "INTEPIRDINE", "inchikey": "JJZFWROHYSMCMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2", "smiles": "O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1"}, {"compound_id": 3262285, "pref_name": "BIS(2-PHENYLVINYL)PHENOL", "inchikey": "QFJLGRCDVFOSJG-YXLFCKQPSA-N", "inchi": "InChI=1S/C22H18O/c23-22-13-7-12-20(16-14-18-8-3-1-4-9-18)21(22)17-15-19-10-5-2-6-11-19/h1-17,23H/b16-14+,17-15+", "smiles": "Oc1c(/C=C/c2ccccc2)c(/C=C/c2ccccc2)ccc1"}, {"compound_id": 3251226, "pref_name": "MANGANESE(3+) PHOSPHATE", "inchikey": "BECVLEVEVXAFSH-UHFFFAOYSA-K", "inchi": "InChI=1S/Mn.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3", "smiles": "[Mn+3].[O-]P([O-])([O-])=O"}, {"compound_id": 3194062, "pref_name": "N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-4-METHOXY-5-[(1-METHYLPENTYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "XDLFAHVQHIYZDC-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25BrN6O6/c1-5-6-7-12(2)23-18-10-16(24-13(3)29)17(11-20(18)34-4)25-26-21-15(22)8-14(27(30)31)9-19(21)28(32)33/h8-12,23H,5-7H2,1-4H3,(H,24,29)", "smiles": "O=C(NC=1C=C(NC(C)CCCC)C(OC)=CC1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C"}, {"compound_id": 3242281, "pref_name": "DARBUFELONE", "inchikey": "AKTXOQVMWSFEBQ-LCYFTJDESA-N", "inchi": "InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-", "smiles": "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2C(=O)N=C(S2)N"}, {"compound_id": 3452792, "pref_name": "(E)-2-(3-BROMOPHENYL)-3-(4-(METHYLSULFONYL)PHENYL)ACRYLIC ACID", "inchikey": "DXMRCGHTBYSIBM-OQLLNIDSSA-N", "inchi": "InChI=1S/C16H13BrO4S/c1-22(20,21)14-7-5-11(6-8-14)9-15(16(18)19)12-3-2-4-13(17)10-12/h2-10H,1H3,(H,18,19)/b15-9+", "smiles": "CS(=O)(=O)c1ccc(\\C=C(\\C(=O)O)/c2cccc(Br)c2)cc1"}, {"compound_id": 2138340, "pref_name": "ETHISTERONE", "inchikey": "CHNXZKVNWQUJIB-CEGNMAFCSA-N", "inchi": "InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1", "smiles": "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"}, {"compound_id": 3199267, "pref_name": "2,4,10-TRIOXA-7-AZAUNDECAN-11-OIC ACID, 7-[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL]-3-OXO-, METHYL ESTER", "inchikey": "GQTXEMGGHLUCQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl2N4O8/c1-31-19(27)33-9-7-25(8-10-34-20(28)32-2)14-5-3-13(4-6-14)23-24-18-16(21)11-15(26(29)30)12-17(18)22/h3-6,11-12H,7-10H2,1-2H3/b24-23+", "smiles": "COC(=O)OCCN(CCOC(=O)OC)c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3207543, "pref_name": "N-ETHYLGLYCINE", "inchikey": "YPIGGYHFMKJNKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)", "smiles": "CCNCC(=O)O"}, {"compound_id": 3257659, "pref_name": "CITALOPRAM CARBOXYLIC ACID", "inchikey": "GECQEQCYCDJXJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22FNO3/c1-22(2)11-3-10-20(16-5-7-17(21)8-6-16)18-9-4-14(19(23)24)12-15(18)13-25-20/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,24)", "smiles": "CN(CCCC1(OCc2c1ccc(c2)C(=O)O)c1ccc(cc1)F)C"}, {"compound_id": 3253859, "pref_name": "PALUSTRIDIENE", "inchikey": "AOGXOBPXWJDHTR-LBLOSMJHSA-N", "inchi": "InChI=1S/C17H31N3O/c1-2-3-4-5-6-10-16-15-17(21)20-13-8-7-11-18-12-9-14-19-16/h3-4,6,10,16,18-19H,2,5,7-9,11-15H2,1H3,(H,20,21)/b4-3-,10-6-/t16-/m1/s1", "smiles": "O=C1NCCCCNCCCN[C@H](/C=CC/C=CCC)C1"}, {"compound_id": 3230683, "pref_name": "(1S)-2,3,4,6-TETRA-O-ACETYL-1,5-ANHYDRO-1-(3-{[5-(4-FLUOROPHENYL)THIOPHEN-2-YL]METHYL}-4-METHYLPHENYL)-D-GLUCITOL", "inchikey": "XYBGJUIUCFENGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H33FO9S/c1-17-6-7-23(14-24(17)15-26-12-13-28(43-26)22-8-10-25(33)11-9-22)29-31(40-20(4)36)32(41-21(5)37)30(39-19(3)35)27(42-29)16-38-18(2)34/h6-14,27,29-32H,15-16H2,1-5H3", "smiles": "CC(=O)OCC1OC(C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)c1ccc(C)c(Cc2ccc(s2)-c2ccc(F)cc2)c1"}, {"compound_id": 3238363, "pref_name": "PHENYLTRIMETHYLAMMONIUM", "inchikey": "ZNEOHLHCKGUAEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1", "smiles": "C[N+](C)(C)c1ccccc1"}, {"compound_id": 3250696, "pref_name": "9,9-DICHLORO-9H-FLUORENE", "inchikey": "LSTBDYVWQHHYHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2/c14-13(15)11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H", "smiles": "ClC1(Cl)c2ccccc2c2c1cccc2"}, {"compound_id": 3211394, "pref_name": "4,4'-(2-ETHYL-2-NITROTRIMETHYLENE)DIMORPHOLINE", "inchikey": "XPGDDCOXMUFUCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25N3O4/c1-2-13(16(17)18,11-14-3-7-19-8-4-14)12-15-5-9-20-10-6-15/h2-12H2,1H3", "smiles": "CCC(CN1CCOCC1)(CN1CCOCC1)[N+]([O-])=O"}, {"compound_id": 3196795, "pref_name": "CYCLOHEXYL STEARATE", "inchikey": "NRVKWKPZZQHRSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)26-23-20-17-16-18-21-23/h23H,2-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC1CCCCC1"}, {"compound_id": 3428371, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((1-BUTYL-3-(NAPHTHALEN-2-YLMETHYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "WVOPASLTPNSNDT-YQYKVWLJSA-N", "inchi": "InChI=1S/C35H38N4O4/c1-4-6-12-32-36-22-30(38(32)23-25-13-17-28(18-14-25)34(41)43-3)21-31-33(40)37(19-7-5-2)35(42)39(31)24-26-15-16-27-10-8-9-11-29(27)20-26/h8-11,13-18,20-22H,4-7,12,19,23-24H2,1-3H3/b31-21-", "smiles": "CCCCN1C(=O)N(Cc2ccc3ccccc3c2)\\C(=C/c4cnc(CCCC)n4Cc5ccc(cc5)C(=O)OC)\\C1=O"}, {"compound_id": 3257980, "pref_name": "BIS(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-PENTADECAFLUOROOCTYL) (2E)-BUT-2-ENEDIOATE", "inchikey": "PCINQRFLHHIVBS-OWOJBTEDSA-N", "inchi": "InChI=1S/C20H6F30O4/c21-7(22,9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)47)3-53-5(51)1-2-6(52)54-4-8(23,24)10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(48,49)50/h1-2H,3-4H2/b2-1+", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3454230, "pref_name": "N-TERT-BUTYL-3,5-DIMETHYL-N'-(4-METHYLPENTANOYL)BENZOHYDRAZIDE", "inchikey": "JKCXDAURXMZAKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30N2O2/c1-13(2)8-9-17(22)20-21(19(5,6)7)18(23)16-11-14(3)10-15(4)12-16/h10-13H,8-9H2,1-7H3,(H,20,22)", "smiles": "CC(C)CCC(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C"}, {"compound_id": 3217168, "pref_name": "BENZETHIDINE [INN:BAN:DCF]", "inchikey": "UVTBZAWTRVBTMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3", "smiles": "CCOC(=O)C1(CCN(CCOCC2=CC=CC=C2)CC1)C1=CC=CC=C1"}, {"compound_id": 3194023, "pref_name": "METHIURON", "inchikey": "MMCJEAKINANSOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2S/c1-8-5-4-6-9(7-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13)", "smiles": "CN(C)C(=S)Nc1cc(C)ccc1"}, {"compound_id": 3208694, "pref_name": "FMOC-S-TRITYL-L-CYSTEINE", "inchikey": "KLBPUVPNPAJWHZ-UMSFTDKQSA-N", "inchi": "InChI=1S/C37H31NO4S/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m0/s1", "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCC(C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46"}, {"compound_id": 3215194, "pref_name": "2'-DEOXYURIDINE 3'-BENZOATE", "inchikey": "BAVPJAHZOFCPIE-OUCADQQQSA-N", "inchi": "InChI=1/C16H16N2O6/c19-9-12-11(24-15(21)10-4-2-1-3-5-10)8-14(23-12)18-7-6-13(20)17-16(18)22/h1-7,11-12,14,19H,8-9H2,(H,17,20,22)", "smiles": "O=C(OC1CC(OC1CO)N2C=CC(=O)NC2=O)C=3C=CC=CC3"}, {"compound_id": 3226792, "pref_name": "3,3'-(CARBONYLDIIMINO)BIS(6-AMINOBENZENESULPHONIC) ACID", "inchikey": "HTCKYPGNOXCXNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O7S2/c14-9-3-1-7(5-11(9)25(19,20)21)16-13(18)17-8-2-4-10(15)12(6-8)26(22,23)24/h1-6H,14-15H2,(H2,16,17,18)(H,19,20,21)(H,22,23,24)", "smiles": "Nc1c(cc(NC(=O)Nc2cc(c(N)cc2)S(=O)(=O)O)cc1)S(=O)(=O)O"}, {"compound_id": 3204399, "pref_name": "4-THIAZOLIDINONE, 3-ETHYL-2-THIOXO-", "inchikey": "UPCYEFFISUGBRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7NOS2/c1-2-6-4(7)3-9-5(6)8/h2-3H2,1H3", "smiles": "CCN1C(=O)CSC1=S"}, {"compound_id": 3457520, "pref_name": "7-(5-CHLORO-2-HYDROXYPHENYL)-4-(3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-4YL)-3,7-DIMETHYL-1-PHENYL-4,6,7,8-TETRAHYDROPYRAZOLO [4',3':5,6]PYRANO[2,3-D]PYRIMIDIN-5(1H)-ONE", "inchikey": "XHBXQCPNROVKPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H28Cl2N6O3/c1-21-30-31(27-20-44(25-9-5-3-6-10-25)43-33(27)22-13-15-23(38)16-14-22)32-34(47)40-37(2,28-19-24(39)17-18-29(28)46)41-35(32)48-36(30)45(42-21)26-11-7-4-8-12-26/h3-20,31,41,46H,1-2H3,(H,40,47)", "smiles": "Cc1nn(c2OC3=C(C(c4cn(nc4c5ccc(Cl)cc5)c6ccccc6)c12)C(=O)NC(C)(N3)c7cc(Cl)ccc7O)c8ccccc8"}, {"compound_id": 3456516, "pref_name": "2-((2,4-DICHLOROPHENOXY)METHYL)-5H-[1,3,4]THIADIAZOLO[2,3-B]QUINAZOLIN-5-ONE", "inchikey": "BYIFBIFUDYHVGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Cl2N3O2S/c17-9-5-6-13(11(18)7-9)23-8-14-20-21-15(22)10-3-1-2-4-12(10)19-16(21)24-14/h1-7H,8H2", "smiles": "Clc1ccc(OCC2=NN3C(=Nc4ccccc4C3=O)S2)c(Cl)c1"}, {"compound_id": 3209685, "pref_name": "DISODIUM 1-[2-(CARBOXYLATOMETHOXY)ETHYL]-1-(CARBOXYLATOMETHYL)-4,5-DIHYDRO-2-PROPYL-1H-IMIDAZOLIUM HYDROXIDE", "inchikey": "HKFYPGSRJDPVPO-UHFFFAOYSA-L", "inchi": "InChI=1/C12H20N2O5.2Na.H2O/c1-2-3-10-13-4-5-14(10,8-11(15)16)6-7-19-9-12(17)18;;;/h2-9H2,1H3,(H-,15,16,17,18);;;1H2/q;2*+1;/p-2", "smiles": "[Na+].[Na+].[OH-].O=C([O-])COCC[N+]1(C(=NCC1)CCC)CC(=O)[O-]"}, {"compound_id": 3460757, "pref_name": "3-PHENYL-2-(4-PHENYL-2-(PIPERAZIN-1-YL)THIAZOL-5-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "DALPSGYZWPRFCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N5OS/c33-26-21-13-7-8-14-22(21)29-25(32(26)20-11-5-2-6-12-20)24-23(19-9-3-1-4-10-19)30-27(34-24)31-17-15-28-16-18-31/h1-14,28H,15-18H2", "smiles": "O=C1N(C(=Nc2ccccc12)c3sc(nc3c4ccccc4)N5CCNCC5)c6ccccc6"}, {"compound_id": 3196204, "pref_name": "PENTASODIUM 4-[[4-[(3,6-DISULPHONATO-1-NAPHTHYL)AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]-3-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "GIIFZDMQWSRMKA-UHFFFAOYSA-I", "inchi": "InChI=1/C30H20N4O16S5.5Na/c35-30-28(55(48,49)50)12-16-10-18(52(39,40)41)2-5-22(16)29(30)34-32-26-8-7-25(23-6-3-19(13-24(23)26)53(42,43)44)31-33-27-14-20(54(45,46)47)11-15-9-17(51(36,37)38)1-4-21(15)27;;;;;/h1-14,35H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC2=C(N=NC3=CC=C(N=NC=4C(O)=C(C=C5C=C(C=CC54)S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=C(C=CC36)S(=O)(=O)[O-])C=C(C=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 3249020, "pref_name": "BENZENESULFONIC ACID, 3-CHLORO-2-METHYL-6-NITRO-", "inchikey": "IRDVVOKGYRSNHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO5S/c1-4-5(8)2-3-6(9(10)11)7(4)15(12,13)14/h2-3H,1H3,(H,12,13,14)", "smiles": "Cc1c(Cl)ccc(c1S(=O)(=O)O)[N+](=O)[O-]"}, {"compound_id": 3456348, "pref_name": "1-(2-(7-CHLOROBENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "MDHRGOHFTJSBRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN2OS/c1-13-12-24(19(25)17(13)14-8-5-4-6-9-14)21(2,3)20-23-16-11-7-10-15(22)18(16)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3cccc(Cl)c3s2)c4ccccc4"}, {"compound_id": 3441349, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(2-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHYLTHIO)PYRIDAZIN-3(2H)-ONE", "inchikey": "QYKLSROCKVJACH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClFN4O2S/c1-17(2,3)23-16(24)14(18)12(8-20-23)26-9-13-21-22-15(25-13)10-6-4-5-7-11(10)19/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2oc(nn2)c3ccccc3F"}, {"compound_id": 3433538, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(E)-KETOXIME N-O-HEXYL ETHER", "inchikey": "RPIJHPOEEDTBPG-UBZACWCHSA-N", "inchi": "InChI=1S/C19H33NO/c1-6-7-8-9-15-21-20-17(3)12-13-18-16(2)11-10-14-19(18,4)5/h11-13,18H,6-10,14-15H2,1-5H3/b13-12+,20-17+", "smiles": "CCCCCCO\\N=C(/C)\\C=C\\C1C(=CCCC1(C)C)C"}, {"compound_id": 3242358, "pref_name": "3-CHLOROBUTANE-1,2-DIOL", "inchikey": "CWHYTESDVACLIN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9ClO2/c1-3(5)4(7)2-6/h3-4,6-7H,2H2,1H3", "smiles": "ClC(C)C(O)CO"}, {"compound_id": 3434751, "pref_name": "ISOPROPYL[2-(8-METHOXY-2,2-DIMETHYL-2H-CHROMEN-6-YL)ETHYL]AMINE HYDROCHLORIDE", "inchikey": "JDHNDTJZZXPIPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO2.ClH/c1-12(2)18-9-7-13-10-14-6-8-17(3,4)20-16(14)15(11-13)19-5;/h6,8,10-12,18H,7,9H2,1-5H3;1H", "smiles": "Cl.COc1cc(CCNC(C)C)cc2C=CC(C)(C)Oc12"}, {"compound_id": 3207106, "pref_name": "PENFLUTIZIDE", "inchikey": "AKHXXQAIVSMYIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18F3N3O4S2/c1-2-3-4-5-12-18-9-6-8(13(14,15)16)10(24(17,20)21)7-11(9)25(22,23)19-12/h6-7,12,18-19H,2-5H2,1H3,(H2,17,20,21)", "smiles": "CCCCCC1Nc2cc(c(cc2S(=O)(=O)N1)S(N)(=O)=O)C(F)(F)F"}, {"compound_id": 3242082, "pref_name": "2-NAPHTHALENOL, DECAHYDRO-, 2-FORMATE", "inchikey": "NMFWOBQDDWFAAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O2/c12-8-13-11-6-5-9-3-1-2-4-10(9)7-11/h8-11H,1-7H2", "smiles": "O=COC1CCC2CCCCC2C1"}, {"compound_id": 3446979, "pref_name": "2-[(6-CHLOROPYRIDIN-3-YL)METHYL]AMINO-4,6-DIMETHOXYPYRIMIDINE", "inchikey": "FKDKQSRWFOJRJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN4O2/c1-18-10-5-11(19-2)17-12(16-10)15-7-8-3-4-9(13)14-6-8/h3-6H,7H2,1-2H3,(H,15,16,17)", "smiles": "COc1cc(OC)nc(NCc2ccc(Cl)nc2)n1"}, {"compound_id": 3454253, "pref_name": "N'-TERT-BUTYL-N'-HEPTANOYLBENZOHYDRAZIDE", "inchikey": "IJBPQNMFTDZPCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O2/c1-5-6-7-11-14-16(21)20(18(2,3)4)19-17(22)15-12-9-8-10-13-15/h8-10,12-13H,5-7,11,14H2,1-4H3,(H,19,22)", "smiles": "CCCCCCC(=O)N(NC(=O)c1ccccc1)C(C)(C)C"}, {"compound_id": 3227026, "pref_name": "2,3-QUINOXALINEDIAMINE, N,N'-DI-2-PROPENYL-, MONO(4-METHYLBENZENESULFONATE)", "inchikey": "FPYDDNRHDKVMTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4/c1-3-9-15-13-14(16-10-4-2)18-12-8-6-5-7-11(12)17-13/h3-8H,1-2,9-10H2,(H,15,17)(H,16,18)", "smiles": "Cc1ccc(cc1)S(=O)(=O)O.C=CCNc1nc2ccccc2nc1NCC=C"}, {"compound_id": 3448949, "pref_name": "2-ALLYL-1-BUTOXY-4-METHOXYBENZENE", "inchikey": "AXDLEHLSXAXGHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-6-10-16-14-9-8-13(15-3)11-12(14)7-5-2/h5,8-9,11H,2,4,6-7,10H2,1,3H3", "smiles": "CCCCOc1ccc(OC)cc1CC=C"}, {"compound_id": 3236173, "pref_name": "DICHLOROMETHYL(3,3,4,4,5,5,6,6,6-NONAFLUOROHEXYL)SILANE", "inchikey": "GNWPMNDXBHUSCC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7Cl2F9Si/c8-3(9)19-2-1-4(10,11)5(12,13)6(14,15)7(16,17)18/h3H,1-2,19H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[SiH2]C(Cl)Cl"}, {"compound_id": 3449183, "pref_name": "1-ALLYLOXY-3-ISOPENTOXYBENZENE", "inchikey": "ZFWKQKLVLZBUAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-9-15-13-6-5-7-14(11-13)16-10-8-12(2)3/h4-7,11-12H,1,8-10H2,2-3H3", "smiles": "CC(C)CCOc1cccc(OCC=C)c1"}, {"compound_id": 3235260, "pref_name": "3,3'-((2-((2-HYDROXYETHYL)(3-HYDROXYPROPYL)AMINO)ETHYL)IMINO)DIPROPANOL", "inchikey": "NNZHIHXNIKLVHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H30N2O4/c16-10-1-4-14(5-2-11-17)7-8-15(9-13-19)6-3-12-18/h16-19H,1-13H2", "smiles": "OCCCN(CCO)CCN(CCCO)CCCO"}, {"compound_id": 3449053, "pref_name": "CYANOFENPHOS", "inchikey": "LRNJHZNPJSPMGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3", "smiles": "CCOP(=S)(Oc1ccc(cc1)C#N)c2ccccc2"}, {"compound_id": 3256158, "pref_name": "1-METHYLPENTYLAMINE", "inchikey": "WGBBUURBHXLGFM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15N/c1-3-4-5-6(2)7/h6H,3-5,7H2,1-2H3", "smiles": "NC(C)CCCC"}, {"compound_id": 2127821, "pref_name": "PHENTOLAMINE", "inchikey": "MRBDMNSDAVCSSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)", "smiles": "Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1"}, {"compound_id": 3209782, "pref_name": "2H,2H,3H,3H-PERFLUOROOCTANOIC ACID", "inchikey": "ABFCFCPCGMHSRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21)", "smiles": "C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O"}, {"compound_id": 3449703, "pref_name": "7-METHOXY-2H-BENZO[B][1,4]THIAZINE-3-AMINE", "inchikey": "NIUQTDFBHDZETA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2OS/c1-12-6-2-3-7-8(4-6)13-5-9(10)11-7/h2-4H,5H2,1H3,(H2,10,11)", "smiles": "COc1ccc2N=C(N)CSc2c1"}, {"compound_id": 3234005, "pref_name": "FLUFENPYR-ETHYL", "inchikey": "DNUAYCRATWAJQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3", "smiles": "CCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C(=C(C=N2)C(F)(F)F)C)F)Cl"}, {"compound_id": 3451415, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-[(4-NITROPHENYL)METHYLENE]PROPANEHYDRAZIDE", "inchikey": "BOTIVXGJTHIKFS-ZVHZXABRSA-N", "inchi": "InChI=1S/C22H18FN3O3/c1-15(18-9-12-20(21(23)13-18)17-5-3-2-4-6-17)22(27)25-24-14-16-7-10-19(11-8-16)26(28)29/h2-15H,1H3,(H,25,27)/b24-14+", "smiles": "CC(C(=O)N\\N=C\\c1ccc(cc1)[N+](=O)[O-])c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3453288, "pref_name": "5-(DIMETHYLAMINO)-2-M-TOLYL-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "BTEWPAJTAVPGEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2S2/c1-11-5-4-6-12(7-11)14(10-15)17-8-13(9-18-14)16(2)3/h4-7,13H,8-9H2,1-3H3", "smiles": "CN(C)C1CSC(SC1)(C#N)c2cccc(C)c2"}, {"compound_id": 3444545, "pref_name": "3-BENZYL-2-[N'-(1-PHENYL-ETHYLIDENE)-HYDRAZINO]-3H-QUINAZOLIN-4-ONE", "inchikey": "CEDPEJULQUZYDF-KOEQRZSOSA-N", "inchi": "InChI=1S/C23H20N4O/c1-17(19-12-6-3-7-13-19)25-26-23-24-21-15-9-8-14-20(21)22(28)27(23)16-18-10-4-2-5-11-18/h2-15H,16H2,1H3,(H,24,26)/b25-17+", "smiles": "C\\C(=N/NC1=Nc2ccccc2C(=O)N1Cc3ccccc3)\\c4ccccc4"}, {"compound_id": 3244823, "pref_name": "ALLYL NICOTINATE", "inchikey": "SJUZMXLTUGZSSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h2-5,7H,1,6H2", "smiles": "C=CCOC(=O)c1cccnc1"}, {"compound_id": 3240714, "pref_name": "BENZONITRILE", "inchikey": "JFDZBHWFFUWGJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H", "smiles": "N#CC1=CC=CC=C1"}, {"compound_id": 3217574, "pref_name": "1,4-DIHYDROXY-2-((3-METHOXYPROPYL)AMINO)ANTHRAQUINONE", "inchikey": "DCFOEKQHOISDOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO5/c1-24-8-4-7-19-12-9-13(20)14-15(18(12)23)17(22)11-6-3-2-5-10(11)16(14)21/h2-3,5-6,9,19-20,23H,4,7-8H2,1H3", "smiles": "COCCCNc1cc(O)c2C(=O)c3c(cccc3)C(=O)c2c1O"}, {"compound_id": 3434712, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-1-(2-NITROPHENYL)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "ZZKGNFKALLTDFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN5O4S/c1-12(2)24-21(29)20(16-7-5-6-8-18(16)28(31)32)27(15-10-9-13(3)17(23)11-15)22(30)19-14(4)33-26-25-19/h5-12,20H,1-4H3,(H,24,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccccc3[N+](=O)[O-]"}, {"compound_id": 3230324, "pref_name": "ETHYL 3-(3,4-DIHYDROXYPHENYL)PROPIONATE", "inchikey": "MHJZKZOOQLSKTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3,5,7,12-13H,2,4,6H2,1H3", "smiles": "CCOC(=O)CCc1cc(O)c(O)cc1"}, {"compound_id": 3193642, "pref_name": "ETHANOL, 2-BUTOXY-, HYDROGEN PHOSPHATE", "inchikey": "NNXWIPHZHATIFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27O6P/c1-3-5-7-15-9-11-17-19(13,14)18-12-10-16-8-6-4-2/h3-12H2,1-2H3,(H,13,14)", "smiles": "CCCCOCCOP(=O)(O)OCCOCCCC"}, {"compound_id": 2320368, "pref_name": "TAPINAROF", "inchikey": "ZISJNXNHJRQYJO-CMDGGOBGSA-N", "inchi": "InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+", "smiles": "CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O"}, {"compound_id": 3236971, "pref_name": "1,1,1-TRIFLUOROETHANE", "inchikey": "UJPMYEOUBPIPHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3F3/c1-2(3,4)5/h1H3", "smiles": "CC(F)(F)F"}, {"compound_id": 3257740, "pref_name": "5-BROMO-2'-DEOXYCYTIDINE", "inchikey": "KISUPFXQEHWGAR-RRKCRQDMSA-N", "inchi": "InChI=1/C9H12BrN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)", "smiles": "O=C1N=C(N)C(Br)=CN1C2OC(CO)C(O)C2"}, {"compound_id": 3449836, "pref_name": "(R)-1-(4-PENTYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "VZPDHNBUHCJZIS-MRXNPFEDSA-N", "inchi": "InChI=1S/C20H26N2O/c1-3-4-6-9-17-12-14-19(15-13-17)22-20(23)21-16(2)18-10-7-5-8-11-18/h5,7-8,10-16H,3-4,6,9H2,1-2H3,(H2,21,22,23)/t16-/m1/s1", "smiles": "CCCCCc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1"}, {"compound_id": 3440357, "pref_name": "(E)-N-(4-((ALLYLOXYIMINO)METHYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "BTCRNBFRUBOUAY-SRZZPIQSSA-N", "inchi": "InChI=1S/C18H15F2N3O3/c1-2-10-26-21-11-12-6-8-13(9-7-12)22-18(25)23-17(24)16-14(19)4-3-5-15(16)20/h2-9,11H,1,10H2,(H2,22,23,24,25)/b21-11+", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(\\C=N\\OCC=C)cc2"}, {"compound_id": 3235284, "pref_name": "ETHANOL, 2-[2-(3-AMINOPROPOXY)ETHOXY]-", "inchikey": "DCZMLYRQHBZWLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO3/c8-2-1-4-10-6-7-11-5-3-9/h9H,1-8H2", "smiles": "NCCCOCCOCCO"}, {"compound_id": 3218944, "pref_name": "2-(2-(2-(TETRADECYLOXY)ETHOXY)ETHOXY)ETHYL MYRISTATE", "inchikey": "NNSTUHMKYNCMHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-36-28-29-37-30-31-38-32-33-39-34(35)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOCCOCCOCCOC(=O)CCCCCCCCCCCCC"}, {"compound_id": 3247693, "pref_name": "AZAFENIDIN", "inchikey": "XOEMATDHVZOBSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2", "smiles": "C#CCOc1cc(N2C(=O)N3CCCCC3=N2)c(Cl)cc1Cl"}, {"compound_id": 3429937, "pref_name": "(S)-TYLOPHORINE", "inchikey": "SSEUDFYBEOIWGF-AWEZNQCLSA-N", "inchi": "InChI=1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3/t14-/m0/s1", "smiles": "COc1cc2c3C[C@@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 2321052, "pref_name": "PAXALISIB", "inchikey": "LGWACEZVCMBSKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N8O2/c1-18(2)16-22-12-14(25-3-6-27-7-4-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)5-8-28-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21)", "smiles": "CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12"}, {"compound_id": 3209833, "pref_name": "ABBOTT 29590", "inchikey": "BOASKSPVGGTZKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2OS/c10-6-4-11-7-5(9-6)2-1-3-8-7/h1-3H,4H2,(H,9,10)", "smiles": "O=C1CSc2c(N1)cccn2"}, {"compound_id": 3229839, "pref_name": "C16 ALCOHOL, 7 EO, 1 PO", "inchikey": "CDOSPZRRIJIKPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H68O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-41-32-33(2)42-31-30-40-29-28-39-27-26-38-25-24-37-23-22-36-21-20-35-19-17-34/h33-34H,3-32H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOCC(C)OCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3199056, "pref_name": "(2-METHYL-1H-INDOL-3-YL)(NAPHTHALEN-1-YL)METHANONE", "inchikey": "OTDPQVHIHSTMFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15NO/c1-13-19(17-10-4-5-12-18(17)21-13)20(22)16-11-6-8-14-7-2-3-9-15(14)16/h2-12,21H,1H3", "smiles": "CC1=C(C2=CC=CC=C2N1)C(=O)C3=CC=CC4=CC=CC=C43"}, {"compound_id": 2128579, "pref_name": "TYROSINE", "inchikey": "OUYCCCASQSFEME-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1", "smiles": "N[C@@H](Cc1ccc(O)cc1)C(=O)O"}, {"compound_id": 3460068, "pref_name": "(Z)-2-BENZO[1,3]DIOXOL-5-YLMETHYLENE-4-[2-(3,4-DIMETHOXYPHENYL)-ETHYLAMINO]-BUTYRIC ACID METHYL ESTER", "inchikey": "CKBIKGVHXPBCEG-YVLHZVERSA-N", "inchi": "InChI=1S/C22H25NO6/c1-25-18-6-4-15(11-20(18)26-2)8-9-23-13-17(22(24)27-3)10-16-5-7-19-21(12-16)29-14-28-19/h4-7,10-12,23H,8-9,13-14H2,1-3H3/b17-10-", "smiles": "COC(=O)\\C(=C/c1ccc2OCOc2c1)\\CNCCc3ccc(OC)c(OC)c3"}, {"compound_id": 3457889, "pref_name": "2-[4,5-DIMETHYL-1-(P-TOLYLAMINO)-1H-IMIDAZOL-2-YLTHIO]-N-(4-PHENYLTHIAZOL-2-YL)ACETAMIDE", "inchikey": "ZTQGSYDRVVTJAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N5OS2/c1-15-9-11-19(12-10-15)27-28-17(3)16(2)24-23(28)31-14-21(29)26-22-25-20(13-30-22)18-7-5-4-6-8-18/h4-13,27H,14H2,1-3H3,(H,25,26,29)", "smiles": "Cc1ccc(Nn2c(C)c(C)nc2SCC(=O)Nc3nc(cs3)c4ccccc4)cc1"}, {"compound_id": 3205255, "pref_name": "2,4-DICHLORO-6-MORPHOLINO-1,3,5-TRIAZINE", "inchikey": "UQAMDAUJTXFNAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8Cl2N4O/c8-5-10-6(9)12-7(11-5)13-1-3-14-4-2-13/h1-4H2", "smiles": "Clc1nc(nc(Cl)n1)N1CCOCC1"}, {"compound_id": 3452557, "pref_name": "3-BROMO-6H-INDOLO[2,3-B]QUINOLINE", "inchikey": "CILNKBHFZYRUGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrN2/c16-10-6-5-9-7-12-11-3-1-2-4-13(11)17-15(12)18-14(9)8-10/h1-8H,(H,17,18)", "smiles": "Brc1ccc2cc3c4ccccc4[nH]c3nc2c1"}, {"compound_id": 3433599, "pref_name": "ISOPROPYL 2-(5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "UBBMCETWQWWZMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN2O4S2/c1-10(2)27-17(24)9-28-20-22-14-8-15(13(21)7-16(14)29-20)23-18(25)11-5-3-4-6-12(11)19(23)26/h7-8,10H,3-6,9H2,1-2H3", "smiles": "CC(C)OC(=O)CSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2s1"}, {"compound_id": 3432681, "pref_name": "ETHYL 4-(6-BROMO-5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)BENZO[D]THIAZOL-2-YLTHIO)BUTANOATE", "inchikey": "FLJNXHSXVZGAJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22BrN3O4S2/c1-5-26-15(24)7-6-8-28-17-21-12-10-13(11(20)9-14(12)29-17)23-18(25)27-16(22-23)19(2,3)4/h9-10H,5-8H2,1-4H3", "smiles": "CCOC(=O)CCCSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Br)cc2s1"}, {"compound_id": 3243815, "pref_name": "(2-CHLOROETHOXY)BENZENE", "inchikey": "VQUYNUJARXBNPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "ClCCOc1ccccc1"}, {"compound_id": 3225876, "pref_name": "2,2-DIPHENYLPROPANE", "inchikey": "MILSYCKGLDDVLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3", "smiles": "CC(C)(c1ccccc1)c1ccccc1"}, {"compound_id": 3215677, "pref_name": "C13 ALCOHOL, 7 EO, 1 PO", "inchikey": "PQQZUKLRTKLNFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O9/c1-3-4-5-6-7-8-9-10-11-12-13-15-38-29-30(2)39-28-27-37-26-25-36-24-23-35-22-21-34-20-19-33-18-17-32-16-14-31/h30-31H,3-29H2,1-2H3", "smiles": "CCCCCCCCCCCCCOCC(C)OCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3228592, "pref_name": "TETRAHYDRO-1,3-BIS(HYDROXYMETHYL)-4-METHOXY-5,5-DIMETHYL-1H-PYRIMIDIN-2-ONE", "inchikey": "VGBDEALNUKLDKK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18N2O4/c1-9(2)4-10(5-12)8(14)11(6-13)7(9)15-3/h7,12-13H,4-6H2,1-3H3", "smiles": "O=C1N(CO)CC(C)(C)C(OC)N1CO"}, {"compound_id": 3208261, "pref_name": "5-METHYLHEXAN-3-ONE", "inchikey": "DXVYLFHTJZWTRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3", "smiles": "CCC(=O)CC(C)C"}, {"compound_id": 3241627, "pref_name": "4,5-DIHYDRO-2-PROPYLOXAZOLE", "inchikey": "GXCJLVVUIVSLOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO/c1-2-3-6-7-4-5-8-6/h2-5H2,1H3", "smiles": "CCCC1=NCCO1"}, {"compound_id": 3453235, "pref_name": "(E)-METHYL-3-(3'-HYDROXY-4'-METHOXYPHENYL)-2-(3,4,5-TRIMETHOXYPHENYL)PROP-2-ENOATE", "inchikey": "XNPMNPFPQXELOC-RIYZIHGNSA-N", "inchi": "InChI=1S/C20H22O7/c1-23-16-7-6-12(9-15(16)21)8-14(20(22)27-5)13-10-17(24-2)19(26-4)18(11-13)25-3/h6-11,21H,1-5H3/b14-8+", "smiles": "COC(=O)\\C(=C\\c1ccc(OC)c(O)c1)\\c2cc(OC)c(OC)c(OC)c2"}, {"compound_id": 2127168, "pref_name": "LERCANIDIPINE", "inchikey": "ZDXUKAKRHYTAKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3", "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1"}, {"compound_id": 3235291, "pref_name": "3-(4-CHLORO-2-METHYLPHENOXY)PROPIONIC ACID", "inchikey": "ILNCZQXPGNSQRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO3/c1-7-6-8(11)2-3-9(7)14-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)", "smiles": "Cc1cc(Cl)ccc1OCCC(=O)O"}, {"compound_id": 3231238, "pref_name": "BENZENEPROPANOL, 1-FORMATE", "inchikey": "AMHRXSOVSAQOKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2", "smiles": "O=COCCCc1ccccc1"}, {"compound_id": 3438027, "pref_name": "2-(3-METHYLBENZYLTHIO)-6-OXO-4-O-TOLYL-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE", "inchikey": "KUTFGGVZHACTCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N3OS/c1-13-6-5-8-15(10-13)12-25-20-22-18(17(11-21)19(24)23-20)16-9-4-3-7-14(16)2/h3-10H,12H2,1-2H3,(H,22,23,24)", "smiles": "Cc1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3ccccc3C)c1"}, {"compound_id": 3231988, "pref_name": "1-METHYL-4-(PROP-1-EN-2-YL)BENZENE", "inchikey": "MMSLOZQEMPDGPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3", "smiles": "CC(=C)c1ccc(C)cc1"}, {"compound_id": 3454397, "pref_name": "N-PHENYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "YONBFMGLEWNMJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6Cl6N4/c12-10(13,14)7-19-8(11(15,16)17)21-9(20-7)18-6-4-2-1-3-5-6/h1-5H,(H,18,19,20,21)", "smiles": "ClC(Cl)(Cl)c1nc(Nc2ccccc2)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3193316, "pref_name": "TRINITROANILINE", "inchikey": "IVOMCIOXYNVSEW-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4N4O6/c7-3-1-2-4(8(11)12)6(10(15)16)5(3)9(13)14/h1-2H,7H2", "smiles": "O=[N+]([O-])C1=CC=C(N)C(=C1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3460135, "pref_name": "3-(4-CHLOROBENZYLIDENEAMINO)-2H-CHROMEN-2-ONE", "inchikey": "KQGSAYFJDGSMCI-VCHYOVAHSA-N", "inchi": "InChI=1S/C16H10ClNO2/c17-13-7-5-11(6-8-13)10-18-14-9-12-3-1-2-4-15(12)20-16(14)19/h1-10H/b18-10+", "smiles": "Clc1ccc(\\C=N\\C2=Cc3ccccc3OC2=O)cc1"}, {"compound_id": 3258677, "pref_name": "CYCLOBUTYL 4-FLUOROPHENYL KETONE", "inchikey": "KMWTUCKAZFNWNG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11FO/c12-10-6-4-9(5-7-10)11(13)8-2-1-3-8/h4-8H,1-3H2", "smiles": "O=C(C1=CC=C(F)C=C1)C2CCC2"}, {"compound_id": 3235397, "pref_name": "TETRASODIUM 3-[[8-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]-4-HYDROXYNAPHTHALENE-1,5-DISULPHONATE", "inchikey": "XDGPWJHUSIIXQV-UHFFFAOYSA-J", "inchi": "InChI=1/C23H16ClN7O14S4.4Na/c24-21-27-22(25)29-23(28-21)26-11-6-9(46(34,35)36)4-8-5-15(49(43,44)45)18(20(33)16(8)11)31-30-12-7-14(48(40,41)42)10-2-1-3-13(47(37,38)39)17(10)19(12)32;;;;/h1-7,32-33H,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H3,25,26,27,28,29);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C=C(C(N=NC3=CC(=C4C=CC=C(C4=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-])=C(O)C2C(=C1)NC=5N=C(Cl)N=C(N5)N)S(=O)(=O)[O-]"}, {"compound_id": 3430362, "pref_name": "6-(ETHYLTHIO)-2-(4-(METHYLSULFONYL)PHENYL)-N-(THIOPHEN-2-YLMETHYL)PYRIMIDIN-4-AMINE ", "inchikey": "TULMYMURBSZCRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2S3/c1-3-24-17-11-16(19-12-14-5-4-10-25-14)20-18(21-17)13-6-8-15(9-7-13)26(2,22)23/h4-11H,3,12H2,1-2H3,(H,19,20,21)", "smiles": "CCSc1cc(NCc2cccs2)nc(n1)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3241269, "pref_name": "2,3,6-TRIMETHYLCYCLOHEXANOL", "inchikey": "HTFQSOIWEISWDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-6-4-5-7(2)9(10)8(6)3/h6-10H,4-5H2,1-3H3", "smiles": "CC1CCC(C)C(O)C1C"}, {"compound_id": 3258052, "pref_name": "HYDROXYNORCYTISINE", "inchikey": "AFTDVOKQJZAVLI-BQBZGAKWSA-N", "inchi": "InChI=1S/C10H12N2O2/c13-9-2-1-8-7-3-6(4-11-7)5-12(8)10(9)14/h1-2,6-7,11,13H,3-5H2/t6-,7-/m0/s1", "smiles": "C1[C@H]2CN[C@@H]1C3=CC=C(C(=O)N3C2)O"}, {"compound_id": 3239219, "pref_name": "3-HYDROXY-N-PHENYL-N-(PIPERIDIN-4-YL)PROPANAMIDE", "inchikey": "ODJQWAPHOXFBAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O2/c17-11-8-14(18)16(12-4-2-1-3-5-12)13-6-9-15-10-7-13/h1-5,13,15,17H,6-11H2", "smiles": "C1CNCCC1N(C2=CC=CC=C2)C(=O)CCO"}, {"compound_id": 3258223, "pref_name": "N-ETHYL-6-METHOXY-3-NITROPYRIDIN-2-AMINE", "inchikey": "ASUQBRULJIRHPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O3/c1-3-9-8-6(11(12)13)4-5-7(10-8)14-2/h4-5H,3H2,1-2H3,(H,9,10)", "smiles": "CCNc1nc(OC)ccc1[N+](=O)[O-]"}, {"compound_id": 3442834, "pref_name": "(E)-N'-(2,3-DIMETHOXYBENZYLIDENE)-2-[1-(NAPHTHALEN-1-YL)-1H-TETRAZOL-5-YLTHIO]ACETOHYDRAZIDE", "inchikey": "KVVOWQQZECZBOP-YDZHTSKRSA-N", "inchi": "InChI=1S/C22H20N6O3S/c1-30-19-12-6-9-16(21(19)31-2)13-23-24-20(29)14-32-22-25-26-27-28(22)18-11-5-8-15-7-3-4-10-17(15)18/h3-13H,14H2,1-2H3,(H,24,29)/b23-13+", "smiles": "COc1cccc(\\C=N\\NC(=O)CSc2nnnn2c3cccc4ccccc34)c1OC"}, {"compound_id": 3213021, "pref_name": "DIMECAMINE", "inchikey": "QEYHZXNEIGHKAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23N/c1-11(2)9-6-7-10(8-9)12(11,3)13(4)5/h9-10H,6-8H2,1-5H3", "smiles": "CN(C)C1(C)C2CCC(C2)C1(C)C"}, {"compound_id": 3207485, "pref_name": "THIOPHENE-2-CARBALDEHYDE OXIME", "inchikey": "GASLBPLHYRZLLT-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H", "smiles": "ON=CC=1SC=CC1"}, {"compound_id": 3217846, "pref_name": "HEXANOIC ACID, 6-HYDROXY-, METHYL ESTER", "inchikey": "YDJZXHZRXDLCEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O3/c1-10-7(9)5-3-2-4-6-8/h8H,2-6H2,1H3", "smiles": "COC(=O)CCCCCO"}, {"compound_id": 3229229, "pref_name": "2-AMINOFLUORENE", "inchikey": "CFRFHWQYWJMEJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2", "smiles": "Nc1ccc2c(Cc3c2cccc3)c1"}, {"compound_id": 3445827, "pref_name": "N-[1-(5-CHLORO-2-THIOPHENYL)ETHYLIDINE]-4-FLUOROBENZOHYDRAZIDE", "inchikey": "UGWWBAXOOMRRQF-LZYBPNLTSA-N", "inchi": "InChI=1S/C13H10ClFN2OS/c1-8(11-6-7-12(14)19-11)16-17-13(18)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,17,18)/b16-8+", "smiles": "C\\C(=N/NC(=O)c1ccc(F)cc1)\\c2ccc(Cl)s2"}, {"compound_id": 2320686, "pref_name": "PIRBUTEROL", "inchikey": "VQDBNKDJNJQRDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3", "smiles": "CC(C)(C)NCC(O)c1ccc(O)c(CO)n1"}, {"compound_id": 3242699, "pref_name": "OCTANE-2,4,5,7-TETRONE", "inchikey": "TVDDXVUEWIHEHC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10O4/c1-5(9)3-7(11)8(12)4-6(2)10/h3-4H2,1-2H3", "smiles": "O=C(C(=O)CC(=O)C)CC(=O)C"}, {"compound_id": 3234733, "pref_name": "3,5-BIS(BENZYLOXY)-ALPHA-CHLOROTOLUENE", "inchikey": "DDAGFZBQVSGXJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClO2/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-13H,14-16H2", "smiles": "ClCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1"}, {"compound_id": 3209765, "pref_name": "3-METHYL-6-METHYLENEOCT-4-YN-3-OL", "inchikey": "RLTCMUPDENBOCP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-5-9(3)7-8-10(4,11)6-2/h11H,3,5-6H2,1-2,4H3", "smiles": "OC(C#CC(=C)CC)(C)CC"}, {"compound_id": 3227934, "pref_name": "(1,1'-BIPHENYL)-4-CARBOHYDRAZIDE", "inchikey": "QEUAQXSDDNDOTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O/c14-15-13(16)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)", "smiles": "NNC(=O)c1ccc(cc1)c1ccccc1"}, {"compound_id": 3460909, "pref_name": "3-HYDROXY-CINNAMANILIDE", "inchikey": "BXDHXEGLUPHJCL-MDZDMXLPSA-N", "inchi": "InChI=1S/C15H13NO2/c17-14-8-4-5-12(11-14)9-10-15(18)16-13-6-2-1-3-7-13/h1-11,17H,(H,16,18)/b10-9+", "smiles": "Oc1cccc(\\C=C\\C(=O)Nc2ccccc2)c1"}, {"compound_id": 3247820, "pref_name": "3-AMINO-5-ACETAMIDO-2,4,6-TRIIODOBENZOATE", "inchikey": "XCNHOBHCZBIGJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7I3N2O3/c1-2(15)14-8-5(11)3(9(16)17)4(10)7(13)6(8)12/h13H2,1H3,(H,14,15)(H,16,17)", "smiles": "CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N)c1I"}, {"compound_id": 3234813, "pref_name": "2-BROMO-1,3,4,5-TETRAFLUOROBENZENE", "inchikey": "AHJRONLVHNFUNH-UHFFFAOYSA-N", "inchi": "InChI=1/C6HBrF4/c7-4-2(8)1-3(9)5(10)6(4)11/h1H", "smiles": "FC=1C=C(F)C(Br)=C(F)C1F"}, {"compound_id": 3203896, "pref_name": "POTASSIUM GLUCALDRATE", "inchikey": "IYSXAXCLQWMJAU-UHFFFAOYSA-K", "inchi": "InChI=1S/C6H11O7.Al.2H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2-5,7-10H,1H2,(H,12,13);;2*1H2/q-1;+3;;/p-3", "smiles": "O|[Al]|1(|[OH-])|[O]C(C(O)C(O)C(O)CO)C([O]|1)=O.[K+]"}, {"compound_id": 3213894, "pref_name": "DOMIPIZONE", "inchikey": "VKGOLOTUAAJJGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O4/c1-18-10-4-3-8(5-11(10)19-2)13-9(7-16)6-12(17)14-15-13/h3-5,9,13,16H,6-7H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2=NNC(=O)CC2CO"}, {"compound_id": 3199394, "pref_name": "N,N'-BIS[3-(TRIMETHOXYSILYL)PROPYL]ETHYLENEDIAMINE", "inchikey": "HZGIOLNCNORPKR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H36N2O6Si2/c1-17-23(18-2,19-3)13-7-9-15-11-12-16-10-8-14-24(20-4,21-5)22-6/h15-16H,7-14H2,1-6H3", "smiles": "O(C)[Si](OC)(OC)CCCNCCNCCC[Si](OC)(OC)OC"}, {"compound_id": 3434659, "pref_name": "N'-TERT-BUTYL-N'-(3,5-DINITROBENZOYL)-2,2,4-TRIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "IDIDHMIQAUWWQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N4O7/c1-13-17(7-8-19-18(13)12-23(5,6)34-19)20(28)24-25(22(2,3)4)21(29)14-9-15(26(30)31)11-16(10-14)27(32)33/h7-11H,12H2,1-6H3,(H,24,28)", "smiles": "Cc1c2CC(C)(C)Oc2ccc1C(=O)NN(C(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])C(C)(C)C"}, {"compound_id": 3220930, "pref_name": "DIPIVALOYLMETHANE", "inchikey": "YRAJNWYBUCUFBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3", "smiles": "CC(C)(C)C(=O)CC(=O)C(C)(C)C"}, {"compound_id": 3459571, "pref_name": "6-(2-(PYRIDIN-2-YL)ETHYL)-5H-PYRROLO[3,4-B]PYRAZINE-5,7(6H)-DIONE", "inchikey": "HHHVPXUUXIJUEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O2/c18-12-10-11(16-7-6-15-10)13(19)17(12)8-4-9-3-1-2-5-14-9/h1-3,5-7H,4,8H2", "smiles": "O=C1N(CCc2ccccn2)C(=O)c3nccnc13"}, {"compound_id": 3260767, "pref_name": "ISOPROPYL METHYLPHOSPHONIC ACID", "inchikey": "GHZKGHQGPXBWSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11O3P/c1-4(2)7-8(3,5)6/h4H,1-3H3,(H,5,6)", "smiles": "CC(C)O[P](C)(O)=O;CC(C)OP(C)(O)=O"}, {"compound_id": 2324234, "pref_name": "ABX-196", "inchikey": "VITDDUXZOHEQMU-BYSUZVQFSA-N", "inchi": "InChI=1S/C50H98N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h42-44,46-50,54,56-59H,4-40H2,1-3H3,(H,51,53)(H,52,55)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC"}, {"compound_id": 3259980, "pref_name": "BUTANAL, 4-(HEPTYLOXY)-3-METHYL-", "inchikey": "SUMGKDNQUWFTJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-3-4-5-6-7-10-14-11-12(2)8-9-13/h9,12H,3-8,10-11H2,1-2H3", "smiles": "CCCCCCCOCC(C)CC=O"}, {"compound_id": 3236214, "pref_name": "3-FLUORO-4-NITROTOLUENE", "inchikey": "WZMOWQCNPFDWPA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3", "smiles": "O=[N+]([O-])C1=CC=C(C=C1F)C"}, {"compound_id": 3450235, "pref_name": "5-CHLORO-2-(2,3,4,5-TETRAFLUOROPHENYL)BENZO[D]OXAZOLE", "inchikey": "MUELKXFLFBWQCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4ClF4NO/c14-5-1-2-9-8(3-5)19-13(20-9)6-4-7(15)11(17)12(18)10(6)16/h1-4H", "smiles": "Fc1cc(c(F)c(F)c1F)c2oc3ccc(Cl)cc3n2"}, {"compound_id": 3453978, "pref_name": "(2E)-1-(3-HYDROXYFURAN-2-YL)-3-PHENYLPROP-2-EN-1-ONE", "inchikey": "INKCLTCYUQJTCE-VOTSOKGWSA-N", "inchi": "InChI=1S/C13H10O3/c14-11(13-12(15)8-9-16-13)7-6-10-4-2-1-3-5-10/h1-9,15H/b7-6+", "smiles": "Oc1ccoc1C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3258184, "pref_name": "4'-BROMO-2 , 3 , 4 , 5-TETRACHLOROBIPHENYL", "inchikey": "DIWVWXQAIZHGHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5BrCl4/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H", "smiles": "Clc1cc(c(Cl)c(Cl)c1Cl)c2ccc(Br)cc2"}, {"compound_id": 3438314, "pref_name": "3-ACETYL-5-(4-FLUOROPHENYL)-2-(FURAN-2-YL)-2,3-DIHYDRO-1,3,4-OXADIAZOLE", "inchikey": "JDRJDLCGQCXLMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11FN2O3/c1-9(18)17-14(12-3-2-8-19-12)20-13(16-17)10-4-6-11(15)7-5-10/h2-8,14H,1H3", "smiles": "CC(=O)N1N=C(OC1c2occc2)c3ccc(F)cc3"}, {"compound_id": 3221741, "pref_name": "ETHYLPHOSPHONODITHIOIC ACID, O-ETHYL S-(4-METHYLPH", "inchikey": "XJPQQYILDIYJHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17OPS2/c1-3-12-8-9-13(14,15)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,15)", "smiles": "CCOCC[P](S)(=S)c1ccc(C)cc1"}, {"compound_id": 3247163, "pref_name": "1,4-BIS[(3-ETHYL-3-OXETANYLMETHOXY)METHYL]BENZENE", "inchikey": "LMIOYAVXLAOXJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30O4/c1-3-19(13-23-14-19)11-21-9-17-5-7-18(8-6-17)10-22-12-20(4-2)15-24-16-20/h5-8H,3-4,9-16H2,1-2H3", "smiles": "CCC1(COCC2=CC=C(COCC3(CC)COC3)C=C2)COC1"}, {"compound_id": 3199072, "pref_name": "L-HOMOCYSTEIC ACID", "inchikey": "VBOQYPQEPHKASR-VKHMYHEASA-N", "inchi": "InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/s1", "smiles": "N[C@@H](CC[S](O)(=O)=O)C(O)=O"}, {"compound_id": 3447869, "pref_name": "3-O-BETA-D-XYLOPYRANOSYL-3BETA-HYDROXYURS-12,18(19)-DIEN-28-OIC ACID 28-BETA-D-GLUCOPYRANOSYL ESTER", "inchikey": "LAJREHMDUQCCEI-NFIAZQJGSA-N", "inchi": "InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-27,29-35,42-48H,9-19H2,1-7H3/t20-,23-,24-,25+,26-,27+,29+,30-,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O"}, {"compound_id": 3438840, "pref_name": "2-(3-(2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENOXY)-4-HYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-CHROMEN-4-ONE", "inchikey": "OTLVHHBUSMVVEW-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C26H32N2O7/c1-5-6-8-16-10-12-17(13-11-16)27-19(29)15-18(28(25(27)30)20-9-7-14-32-20)21-22(31-4)23-24(33-21)35-26(2,3)34-23/h7,9-14,18,21-24H,5-6,8,15H2,1-4H3/t18?,21-,22+,23-,24-/m1/s1", "smiles": "CCCCc1ccc(cc1)N2C(=O)CC([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)N(C2=O)c5occc5"}, {"compound_id": 3438922, "pref_name": "(Z)-3-(2,3,4-TRIMETHOXYPHENYL)-2-PHENY-PROP-2ENOIC ACID", "inchikey": "BKHPZUVCVKMLHV-KAMYIIQDSA-N", "inchi": "InChI=1S/C18H18O5/c1-21-15-10-9-13(16(22-2)17(15)23-3)11-14(18(19)20)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,19,20)/b14-11-", "smiles": "COc1ccc(\\C=C(/C(=O)O)\\c2ccccc2)c(OC)c1OC"}, {"compound_id": 3219841, "pref_name": "2-METHYL-3(2H)-ISOTHIAZOLONE", "inchikey": "BEGLCMHJXHIJLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3", "smiles": "Cn1sccc1=O"}, {"compound_id": 3242478, "pref_name": "AFLATOXICOL II UNNATURAL ISOMER", "inchikey": "WYIWLDSPNDMZIT-MRAOVIAESA-N", "inchi": "InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9+,17+/m0/s1", "smiles": "COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CC[C@H]5O)c14"}, {"compound_id": 3238252, "pref_name": "CP-863187", "inchikey": "UACOXBQBNWQWOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F2N4O/c1-10(2)18-23-22-15-6-3-11(8-24(15)18)17-16(21-9-25-17)13-7-12(19)4-5-14(13)20/h3-10H,1-2H3", "smiles": "CC(C)C1=NN=C2N1C=C(C=C2)C3=C(N=CO3)C4=C(C=CC(=C4)F)F"}, {"compound_id": 3457940, "pref_name": "2-(4-{[(4-BROMOPHENYL)METHYLENE]AMINO}-2-FLUOROPHENYL)-4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "QAWBELSLOOLHNG-VULFUBBASA-N", "inchi": "InChI=1S/C22H20BrFN6O/c1-16-27-30(22(31)29(16)11-2-10-28-12-9-25-15-28)21-8-7-19(13-20(21)24)26-14-17-3-5-18(23)6-4-17/h3-9,12-15H,2,10-11H2,1H3/b26-14+", "smiles": "CC1=NN(C(=O)N1CCCn2ccnc2)c3ccc(cc3F)\\N=C\\c4ccc(Br)cc4"}, {"compound_id": 3211336, "pref_name": "O-BENZYLGLYCINE TOLUENE-P-SULPHONATE", "inchikey": "WJKJXKRHMUXQSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7,10H2", "smiles": "Cc1ccc(cc1)S(=O)(=O)O.NCC(=O)OCc1ccccc1"}, {"compound_id": 3259627, "pref_name": "3-BROMO-1,1-DIMETHOXYPROPANE", "inchikey": "ODZZAIFAQLODKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11BrO2/c1-7-5(8-2)3-4-6/h5H,3-4H2,1-2H3", "smiles": "COC(CCBr)OC"}, {"compound_id": 3202458, "pref_name": "POLY(BUTYL ACRYLATE-CO-ETHYL ACRYLATE)", "inchikey": "BUMBHRYBYOQTFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2.C5H8O2/c1-3-5-6-9-7(8)4-2;1-3-5(6)7-4-2/h4H,2-3,5-6H2,1H3;3H,1,4H2,2H3", "smiles": "CCOC(=O)C=C.CCCCOC(=O)C=C"}, {"compound_id": 3429420, "pref_name": "2-(2-(2,2-DIMETHYL-1-(PYRIDIN-2-YL)PROPYLIDENE)HYDRAZINYL)BENZO[D]OXAZOLE ", "inchikey": "XIQCJYGTWKZLAW-HKWRFOASSA-N", "inchi": "InChI=1S/C17H18N4O/c1-17(2,3)15(13-9-6-7-11-18-13)20-21-16-19-12-8-4-5-10-14(12)22-16/h4-11H,1-3H3,(H,19,21)/b20-15-", "smiles": "CC(C)(C)\\C(=N/Nc1oc2ccccc2n1)\\c3ccccn3"}, {"compound_id": 3256197, "pref_name": "CYCLOPROTOBUXINE C", "inchikey": "PLKVWYPBRRRIQG-QGSMACLHSA-N", "inchi": "InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1", "smiles": "CN[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)[C@H](C)N(C)C"}, {"compound_id": 3241916, "pref_name": "4-PHENYLDODECANE", "inchikey": "RHDHXBLZBVAPTL-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30/c1-3-5-6-7-8-10-14-17(13-4-2)18-15-11-9-12-16-18/h9,11-12,15-17H,3-8,10,13-14H2,1-2H3", "smiles": "C=1C=CC(=CC1)C(CCC)CCCCCCCC"}, {"compound_id": 3213494, "pref_name": "3-METHYL-5-PHENYLPENT-1-EN-3-OL", "inchikey": "UWRYPWSHHZVMHR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h3-8,13H,1,9-10H2,2H3", "smiles": "OC(C=C)(C)CCC=1C=CC=CC1"}, {"compound_id": 3197772, "pref_name": "1,4-DIBUTOXY-2-NITROBENZENE", "inchikey": "UVLGMZCLSQBSPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO4/c1-3-5-9-18-12-7-8-14(19-10-6-4-2)13(11-12)15(16)17/h7-8,11H,3-6,9-10H2,1-2H3", "smiles": "CCCCOc1ccc(OCCCC)c(c1)[N+](=O)[O-]"}, {"compound_id": 3196382, "pref_name": "1-[[4-(DIMETHYLAMINO)PHENYL]AMINO]-4-HYDROXYANTHRAQUINONE", "inchikey": "UWDPSTRFRZUJGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H18N2O3/c1-24(2)14-9-7-13(8-10-14)23-17-11-12-18(25)20-19(17)21(26)15-5-3-4-6-16(15)22(20)27/h3-12,23,25H,1-2H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(O)C13)NC4=CC=C(C=C4)N(C)C"}, {"compound_id": 3428559, "pref_name": "5-BENZYL-7-METHYL-4,4-DIOXO-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "CJPUZWBNOFWOCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O3S2/c1-14-11-8-19-9-12(11)20(17,18)15(13(14)16)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3", "smiles": "CN1C(=O)N(Cc2ccccc2)S(=O)(=O)c3cscc13"}, {"compound_id": 3245707, "pref_name": "BENZOYL CHLORIDE, 2-CHLORO-4-NITRO-", "inchikey": "KTHNITVDTYAHFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NO3/c8-6-3-4(10(12)13)1-2-5(6)7(9)11/h1-3H", "smiles": "[O-][N+](=O)c1cc(Cl)c(cc1)C(=O)Cl"}, {"compound_id": 3246796, "pref_name": "19-OXO-DIHYDROATISINE", "inchikey": "JCSFZXCLHIAKAB-JRYMJUHKSA-N", "inchi": "InChI=1S/C22H33NO3/c1-14-15-4-8-21(18(14)25)9-5-16-20(2)6-3-7-22(16,17(21)12-15)13-23(10-11-24)19(20)26/h15-18,24-25H,1,3-13H2,2H3/t15-,16+,17+,18+,20+,21-,22-/m0/s1", "smiles": "C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)CN(C2=O)CCO"}, {"compound_id": 3226499, "pref_name": "SODIUM 2-[[4-[3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]PHENYL]SULPHONYL]ETHANESULPHONATE", "inchikey": "CUKVLWAEAKAWHX-UHFFFAOYSA-M", "inchi": "InChI=1/C17H17ClN2O5S2.Na/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)26(21,22)11-12-27(23,24)25;/h1-8H,9-12H2,(H,23,24,25);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCS(=O)(=O)C1=CC=C(C=C1)N2N=C(C=3C=CC(Cl)=CC3)CC2"}, {"compound_id": 3454769, "pref_name": "1-(5-HYDROXY-2,2-DIMETHYL-2H-CHROMEN-6-YL)-ETHANONE", "inchikey": "GHZRKUIAWAOWRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(12(9)15)6-7-13(2,3)16-11/h4-7,15H,1-3H3", "smiles": "CC(=O)c1ccc2OC(C)(C)C=Cc2c1O"}, {"compound_id": 3213175, "pref_name": "N,2-DIETHYL-3-METHYLVALERAMIDE", "inchikey": "GXTTUHOVBQMJLW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21NO/c1-5-8(4)9(6-2)10(12)11-7-3/h8-9H,5-7H2,1-4H3,(H,11,12)", "smiles": "O=C(NCC)C(CC)C(C)CC"}, {"compound_id": 3457063, "pref_name": "6-(NEOPENTYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "CJGBUNIKBUWHRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3S2/c1-11(2,3)8-16-10-7-5-6-9(12-10)15-17(4,13)14/h5-7H,8H2,1-4H3", "smiles": "CC(C)(C)CSc1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 2126387, "pref_name": "DANIRIXIN", "inchikey": "NGYNBSHYFOFVLS-LBPRGKRZSA-N", "inchi": "InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1", "smiles": "Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O"}, {"compound_id": 3245501, "pref_name": "2P-HYDROXYFLAVONE", "inchikey": "ZZLQHXCRRMUGQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H", "smiles": "c1ccc(c(c1)c1cc(=O)c2ccccc2o1)O"}, {"compound_id": 3430693, "pref_name": "7-(2-(4-FLUOROPHENYL)-2-(HYDROXYIMINO)ETHOXY)-3-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "JBAIQISLXKYHKG-DAFNUICNSA-N", "inchi": "InChI=1S/C23H16FNO4/c24-17-8-6-16(7-9-17)21(25-27)14-28-18-10-11-19-22(12-18)29-13-20(23(19)26)15-4-2-1-3-5-15/h1-13,27H,14H2/b25-21-", "smiles": "O\\N=C(\\COc1ccc2C(=O)C(=COc2c1)c3ccccc3)/c4ccc(F)cc4"}, {"compound_id": 3447300, "pref_name": "1-METHYL-3-(4'-HYDROXYPHENYL)-PROPYL CAFFEATE", "inchikey": "SLQHWTMMMMIIMN-YRNVUSSQSA-N", "inchi": "InChI=1S/C19H20O5/c1-13(2-3-14-4-8-16(20)9-5-14)24-19(23)11-7-15-6-10-17(21)18(22)12-15/h4-13,20-22H,2-3H2,1H3/b11-7+", "smiles": "CC(CCc1ccc(O)cc1)OC(=O)\\C=C\\c2ccc(O)c(O)c2"}, {"compound_id": 3243970, "pref_name": "CINNAMIC ANHYDRIDE", "inchikey": "FXEDRSGUZBCDMO-PHEQNACWSA-N", "inchi": "InChI=1/C18H14O3/c19-17(13-11-15-7-3-1-4-8-15)21-18(20)14-12-16-9-5-2-6-10-16/h1-14H", "smiles": "O=C(OC(=O)C=CC=1C=CC=CC1)C=CC=2C=CC=CC2"}, {"compound_id": 3236632, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENETRIOL", "inchikey": "MSVYFKULKOQBHT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O3/c11-8-4-7-5-1-2-6(3-5)9(7)10(8,12)13/h5-9,11-13H,1-4H2", "smiles": "OC1CC2C3CCC(C3)C2C1(O)O"}, {"compound_id": 3230797, "pref_name": "EMAMECTIN B1A", "inchikey": "CXEGAUYXQAKHKJ-NSBHKLITSA-N", "inchi": "InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1", "smiles": "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)NC)OC)OC)C)C"}, {"compound_id": 3262362, "pref_name": "3-FLUOR-4-METHOXYPHENYLESSIGS\u00c4URE", "inchikey": "VURNBRZIFABCRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9FO3/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)", "smiles": "COc1ccc(CC([O-])=O)cc1F"}, {"compound_id": 2324101, "pref_name": "MIRAMISTIN", "inchikey": "JQQZCIIDNVIQKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H46N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-21-26(29)27-22-18-23-28(2,3)24-25-19-15-14-16-20-25;/h14-16,19-20H,4-13,17-18,21-24H2,1-3H3;1H", "smiles": "CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1.[Cl-]"}, {"compound_id": 3238050, "pref_name": "N-L-ALANYL-N-L-ALANYL-N-L-ALANYL-L-ALANINE", "inchikey": "ZHRZLXZJVUFLNY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)", "smiles": "O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)C)C)C"}, {"compound_id": 3255486, "pref_name": "3,5-DIMETHYLBENZONITRILE", "inchikey": "YFKRLZLGVDDKAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,1-2H3", "smiles": "Cc1cc(cc(C)c1)C#N"}, {"compound_id": 3202991, "pref_name": "1,3,3-TRIMETHYL-N-(1-METHYLPROPYLIDENE)-5-[(1-METHYLPROPYLIDENE)AMINO]CYCLOHEXANEMETHYLAMINE", "inchikey": "SSGRRJUJHKUYOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34N2/c1-8-14(3)19-13-18(7)11-16(20-15(4)9-2)10-17(5,6)12-18/h16H,8-13H2,1-7H3", "smiles": "CCC(C)=NCC1(C)CC(CC(C)(C)C1)N=C(C)CC"}, {"compound_id": 3122973, "pref_name": "ZEGOCRACTIN", "inchikey": "QQMKTHUGOQDEIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27)", "smiles": "Cc1cccc(F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1"}, {"compound_id": 3244189, "pref_name": "ALPHA-PHENYL-TERT-BUTYLNITRONE", "inchikey": "IYSYLWYGCWTJSG-XFXZXTDPSA-N", "inchi": "InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3/b12-9-", "smiles": "CC(C)(C)/[N+](=C/C1=CC=CC=C1)/[O-]"}, {"compound_id": 3454526, "pref_name": "N-CYCLOHEXYL-2-(CYCLOHEXYLAMINO)-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "RURPVSIQYBXHGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34N2O3S/c1-20(2)13-17(21-15-9-5-3-6-10-15)19(18(23)14-20)26(24,25)22-16-11-7-4-8-12-16/h15-16,21-22H,3-14H2,1-2H3", "smiles": "CC1(C)CC(=O)C(=C(C1)NC2CCCCC2)S(=O)(=O)NC3CCCCC3"}, {"compound_id": 3428091, "pref_name": "2',4'-DIHYDROXYCHALCONE", "inchikey": "JUMSUVHHUVPSOY-RMKNXTFCSA-N", "inchi": "InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+", "smiles": "Oc1ccc(C(=O)\\C=C\\c2ccccc2)c(O)c1"}, {"compound_id": 3196884, "pref_name": "O,S-DICARBETHOXYTHIAMINE", "inchikey": "YBROOZNJUDHTGE-QINSGFPZSA-N", "inchi": "InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12-", "smiles": "CCOC(=O)OCCC(SC(=O)OCC)=C(/C)N(Cc1cnc(C)nc1N)C=O"}, {"compound_id": 3243478, "pref_name": "P-(DIMETHYLAMINO)CINNAMIC ACID", "inchikey": "CQNPVMCASGWEHM-VMPITWQZSA-N", "inchi": "InChI=1/C11H13NO2/c1-12(2)10-6-3-9(4-7-10)5-8-11(13)14/h3-8H,1-2H3,(H,13,14)", "smiles": "O=C(O)C=CC1=CC=C(C=C1)N(C)C"}, {"compound_id": 3235862, "pref_name": "5\u0391-DIHYDROTESTOSTERONE GLUCURONIDE", "inchikey": "CLQMBSSRTBUNDV-CPKOJWPQSA-N", "inchi": "InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1", "smiles": "O=C4CC5CCC3C(CC[C@@]2([C@H](O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CCC23)C)[C@@]5(C)CC4"}, {"compound_id": 3228655, "pref_name": "PROPANENITRILE, 3-[2-(2-HYDROXYETHOXY])ETHOXY]-", "inchikey": "SMPHEDZQJBZERC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO3/c8-2-1-4-10-6-7-11-5-3-9/h9H,1,3-7H2", "smiles": "OCCOCCOCCC#N"}, {"compound_id": 3204699, "pref_name": "AMMONIUM PERFLUORO[(5-METHOXY-1,3-DIOXOLAN-4-YL)OXY]ACETATE", "inchikey": "JVXDZDPWHUBMPI-UHFFFAOYSA-N", "inchi": "InChI=1/C6HF9O6.H3N/c7-2(8,1(16)17)18-3(9)4(10,19-5(11,12)13)21-6(14,15)20-3;/h(H,16,17);1H3", "smiles": "[NH4+].[O-]C(=O)C(F)(F)OC1(F)OC(F)(F)OC1(F)OC(F)(F)F"}, {"compound_id": 2323954, "pref_name": "IBIPINABANT", "inchikey": "AXJQVVLKUYCICH-OAQYLSRUSA-N", "inchi": "InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m1/s1", "smiles": "CN/C(=N\\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": 3449037, "pref_name": "N-(4,6-DIMETHYLPYRIMIDIN-2-YLCARBAMOYL)-2-(ETHYLSULFONYL)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "CGRFMDGVOXUOPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N6O5S2/c1-4-28(24,25)13-14(22-8-6-5-7-12(22)19-13)29(26,27)21-16(23)20-15-17-10(2)9-11(3)18-15/h5-9H,4H2,1-3H3,(H2,17,18,20,21,23)", "smiles": "CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc3nc(C)cc(C)n3"}, {"compound_id": 3208307, "pref_name": "(Z)-2-(3-HEXENYLOXY)ETHANOL", "inchikey": "QGOZUGDFQXKWJX-ARJAWSKDSA-N", "inchi": "InChI=1/C8H16O2/c1-2-3-4-5-7-10-8-6-9/h3-4,9H,2,5-8H2,1H3", "smiles": "OCCOCCC=CCC"}, {"compound_id": 3202302, "pref_name": "4,4'-[(6-HYDROXY-1,3,5-TRIMETHYLCYCLOHEX-4-ENE-1,3-DIYL)BIS(METHYLENE)]BIS(2,6-DI-TERT-BUTYLPHENOL)", "inchikey": "BUZQSUSEQHVGCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H60O3/c1-24-20-38(14,21-25-16-27(34(2,3)4)31(40)28(17-25)35(5,6)7)23-39(15,33(24)42)22-26-18-29(36(8,9)10)32(41)30(19-26)37(11,12)13/h16-20,33,40-42H,21-23H2,1-15H3", "smiles": "CC1=CC(C)(CC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)CC(C)(CC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)C1O"}, {"compound_id": 3203690, "pref_name": "3-FLUOROANILINE", "inchikey": "QZVQQUVWFIZUBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2", "smiles": "FC1=CC=CC(N)=C1"}, {"compound_id": 3218455, "pref_name": "2-AMINO-3-BROMOANTHRAQUINONE", "inchikey": "CLWMYQQCXBSIBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8BrNO2/c15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,16H2", "smiles": "Nc1c(Br)cc2C(=O)c3c(cccc3)C(=O)c2c1"}, {"compound_id": 3195704, "pref_name": "4-METHOXY-4-METHYL-2-PENTANONE", "inchikey": "KOKPBCHLPVDQTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3", "smiles": "COC(C)(C)CC(=O)C"}, {"compound_id": 3452833, "pref_name": "(2R)-2-({[4-HYDROXY-7-(TRIFLUOROMETHYL)-3-QUINOLYL]CARBONYL}AMINO)-3-PHENYL PROPANOICACID", "inchikey": "LHMPMAVHDPNAHI-MRXNPFEDSA-N", "inchi": "InChI=1S/C20H15F3N2O4/c21-20(22,23)12-6-7-13-15(9-12)24-10-14(17(13)26)18(27)25-16(19(28)29)8-11-4-2-1-3-5-11/h1-7,9-10,16H,8H2,(H,24,26)(H,25,27)(H,28,29)/t16-/m1/s1", "smiles": "OC(=O)[C@@H](Cc1ccccc1)NC(=O)c2cnc3cc(ccc3c2O)C(F)(F)F"}, {"compound_id": 3207304, "pref_name": "METHYL 5-METHOXY-2-METHYL-1H-INDOLE-3-ACETATE", "inchikey": "JYUNCKSXPPDNRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO3/c1-8-10(7-13(15)17-3)11-6-9(16-2)4-5-12(11)14-8/h4-6,14H,7H2,1-3H3", "smiles": "COC(=O)Cc1c(C)[nH]c2ccc(OC)cc12"}, {"compound_id": 3206988, "pref_name": "DIFLOVIDAZIN", "inchikey": "SWBHWUYHHJCADA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7ClF2N4/c15-9-5-2-1-4-8(9)13-18-20-14(21-19-13)12-10(16)6-3-7-11(12)17/h1-7H", "smiles": "c1ccc(c(c1)c2nnc(nn2)c3c(cccc3F)F)Cl"}, {"compound_id": 3429540, "pref_name": "7-CHLOROINDOLINE-2,3-DIONE ", "inchikey": "MPLXQMMMGDYXIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4ClNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)", "smiles": "Clc1cccc2C(=O)C(=O)Nc12"}, {"compound_id": 3243379, "pref_name": "DISODIUM 6-AMINO-3-[[4'-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "RMORXXXTMIPMAX-UHFFFAOYSA-L", "inchi": "InChI=1/C34H28N6O8S2.2Na/c1-17-11-19(4-9-27(17)37-39-31-30(50(46,47)48)15-22-13-23(35)7-8-25(22)33(31)41)20-5-10-28(18(2)12-20)38-40-32-29(49(43,44)45)14-21-3-6-24(36)16-26(21)34(32)42;;/h3-16,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(N)C=C2C(O)=C1N=NC3=CC=C(C=C3C)C4=CC=C(N=NC=5C(O)=C6C=CC(N)=CC6=CC5S(=O)(=O)[O-])C(=C4)C"}, {"compound_id": 3196383, "pref_name": "5-OXO-1-PHENYL-2-THIOXOIMIDAZOLIDINE-4-PROPIONIC ACID", "inchikey": "ULKNJYDXLYMGFB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12N2O3S/c15-10(16)7-6-9-11(17)14(12(18)13-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,15,16)", "smiles": "O=C(O)CCC1NC(=S)N(C=2C=CC=CC2)C1=O"}, {"compound_id": 2128000, "pref_name": "RAVIDASVIR", "inchikey": "LCHMHYPWGWYXEL-ZYADHFCISA-N", "inchi": "InChI=1S/C42H50N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/t33-,34-,35-,36-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)c[nH]1)C(C)C"}, {"compound_id": 3429565, "pref_name": "1-HYDROXY-4-PROPOXYBENZENE", "inchikey": "KIIIPQXXLVCCQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,10H,2,7H2,1H3", "smiles": "CCCOc1ccc(O)cc1"}, {"compound_id": 3451627, "pref_name": "4-PHENYL-2-[(4-CHLORO-BENZYLIDEN)-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "BFYUCRRQLHBZCO-VCHYOVAHSA-N", "inchi": "InChI=1S/C16H12ClN3Se/c17-14-8-6-12(7-9-14)10-18-20-16-19-15(11-21-16)13-4-2-1-3-5-13/h1-11H,(H,19,20)/b18-10+", "smiles": "Clc1ccc(\\C=N\\NC2=NC(=C[Se]2)c3ccccc3)cc1"}, {"compound_id": 3214984, "pref_name": "METHYL 3-AMINO-5,6-DICHLOROPYRAZINE-2-CARBOXYLATE", "inchikey": "USYMCUGEGUFUBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2N3O2/c1-13-6(12)2-5(9)11-4(8)3(7)10-2/h1H3,(H2,9,11)", "smiles": "COC(=O)c1nc(Cl)c(Cl)nc1N"}, {"compound_id": 3440981, "pref_name": "4,6-DICHLORO-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "NPVOMBVRFCLASB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10Cl2N4O/c1-12-4-9(17-11(18-12)16-5-15)7-2-6(13)3-8(14)10(7)19-12/h2-3,9H,4H2,1H3,(H2,16,17,18)", "smiles": "CC12CC(N\\C(=N\\C#N)\\N1)c3cc(Cl)cc(Cl)c3O2"}, {"compound_id": 3252314, "pref_name": "DISODIUM 5-[[4'-[(7-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO][1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "CXAVOCVLMJULES-UHFFFAOYSA-L", "inchi": "InChI=1/C29H21N5O7S.2Na/c30-19-6-1-18-13-26(42(39,40)41)27(28(36)23(18)14-19)34-32-21-9-4-17(5-10-21)16-2-7-20(8-3-16)31-33-22-11-12-25(35)24(15-22)29(37)38;;/h1-15,35-36H,30H2,(H,37,38)(H,39,40,41);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC4=C(O)C5=CC(N)=CC=C5C=C4S(=O)(=O)[O-])C=C3)=CC=C1O"}, {"compound_id": 3251029, "pref_name": "3-[(6-O-A-L-ARABINOPYRANOSYL-\u00df-D-GLUCOPYRANOSYL)OXY]-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE", "inchikey": "YNMFDPCLPIMRFD-KSPKLRDJSA-N", "inchi": "InChI=1/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2", "smiles": "O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5"}, {"compound_id": 3215314, "pref_name": "QUINALDINE BLUE", "inchikey": "FVMNARAKYNRZID-UHFFFAOYSA-M", "inchi": "InChI=1/C25H25N2.ClH/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].CC[n+]3c4ccccc4ccc3C=CC=C2C=C/c1ccccc1N2CC"}, {"compound_id": 3227539, "pref_name": "(S)-3-HYDROXYBUTYRIC ACID", "inchikey": "WHBMMWSBFZVSSR-VKHMYHEASA-N", "inchi": "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)", "smiles": "C[C@H](O)CC(=O)O"}, {"compound_id": 3240151, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 30 EO", "inchikey": "KGRPBGYQQLWDJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C77H156O31/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-79-20-22-81-24-26-83-28-30-85-32-34-87-36-38-89-40-42-91-44-46-93-48-50-95-52-54-97-56-58-99-60-62-101-64-66-103-68-70-105-72-74-107-76-77-108-75-73-106-71-69-104-67-65-102-63-61-100-59-57-98-55-53-96-51-49-94-47-45-92-43-41-90-39-37-88-35-33-86-31-29-84-27-25-82-23-21-80-19-17-78/h78H,2-77H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3454721, "pref_name": "5-METHYL-2-(METHYL(PHENYL)AMINO)THIAZOL-4(5H)-ONE", "inchikey": "UXLFHJJRWQVOHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2OS/c1-8-10(14)12-11(15-8)13(2)9-6-4-3-5-7-9/h3-8H,1-2H3", "smiles": "CC1SC(=NC1=O)N(C)c2ccccc2"}, {"compound_id": 3434484, "pref_name": "(-)-PIPERITONE", "inchikey": "YSTPAHQEHQSRJD-SECBINFHSA-N", "inchi": "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m1/s1", "smiles": "CC(C)[C@H]1CCC(=CC1=O)C"}, {"compound_id": 3454217, "pref_name": "N',N-(3,3'-(3,3'-OXYBIS(PROPANE-3,1-DIYL))BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "AAWRCBWYNSEVTD-UEUMJKGWSA-N", "inchi": "InChI=1S/C24H30Cl2N10O5/c25-21-5-3-19(15-27-21)17-33-11-9-31(23(33)29-35(37)38)7-1-13-41-14-2-8-32-10-12-34(24(32)30-36(39)40)18-20-4-6-22(26)28-16-20/h3-6,15-16H,1-2,7-14,17-18H2/b29-23-,30-24+", "smiles": "[O-][N+](=O)\\N=C/1\\N(CCCOCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 2322399, "pref_name": "ETILEFRINE", "inchikey": "SQVIAVUSQAWMKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3", "smiles": "CCNCC(O)c1cccc(O)c1"}, {"compound_id": 3238282, "pref_name": "2,6-DIFLUOROBENZOYL CHLORIDE", "inchikey": "QRHUZEVERIHEPT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClF2O/c8-7(11)6-4(9)2-1-3-5(6)10/h1-3H", "smiles": "O=C(Cl)C=1C(F)=CC=CC1F"}, {"compound_id": 3242306, "pref_name": "PERFLUOROGLUTARIC ANHYDRIDE", "inchikey": "IHYAGCYJVNHXCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F6O3/c6-3(7)1(12)14-2(13)4(8,9)5(3,10)11", "smiles": "FC1(F)C(=O)OC(=O)C(F)(F)C1(F)F"}, {"compound_id": 3244496, "pref_name": "DIETHYL 2-METHYLGLUTARATE", "inchikey": "SHSCLYKFOFTZGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O4/c1-4-13-9(11)7-6-8(3)10(12)14-5-2/h8H,4-7H2,1-3H3", "smiles": "O=C(OCC)CCC(C(=O)OCC)C"}, {"compound_id": 3435643, "pref_name": "1-[3-{4-(DIMETHYLAMINO)PHENYL}-1-(2-HYDROXYPHENYL)ALLYLIDENE]-4-(4-BROMOPHENYL)SEMICARBAZIDE", "inchikey": "DHLWPCGSSAHNFX-RKOIMNKKSA-N", "inchi": "InChI=1S/C24H23BrN4O2/c1-29(2)20-14-7-17(8-15-20)9-16-22(21-5-3-4-6-23(21)30)27-28-24(31)26-19-12-10-18(25)11-13-19/h3-16,30H,1-2H3,(H2,26,28,31)/b16-9+,27-22+", "smiles": "CN(C)c1ccc(\\C=C\\C(=N/NC(=O)Nc2ccc(Br)cc2)\\c3ccccc3O)cc1"}, {"compound_id": 3123031, "pref_name": "BRILAROXAZINE", "inchikey": "PMKMNTBZJOXTJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25Cl2N3O3/c23-17-4-3-5-19(22(17)24)27-11-9-26(10-12-27)8-1-2-13-29-16-6-7-20-18(14-16)25-21(28)15-30-20/h3-7,14H,1-2,8-13,15H2,(H,25,28)", "smiles": "O=C1COc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1"}, {"compound_id": 3199843, "pref_name": "D-PANTOTHENAMIDE", "inchikey": "AMMYIDAXRNSZSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15)", "smiles": "CC(C)(CO)C(O)C(=O)NCCC(N)=O"}, {"compound_id": 3452103, "pref_name": "3-(3-MERCAPTO-5-(O-TOLYLOXYMETHYL)-4H-1,2,4-TRIAZOL-4-YL)-2-(3-(4-METHOXYPHENYL)-1H-PYRAZOL-4-YL)THIAZOLIDIN-4-ONE", "inchikey": "KIYZRMUGWDZRSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N6O3S2/c1-14-5-3-4-6-18(14)32-12-19-25-27-23(33)28(19)29-20(30)13-34-22(29)17-11-24-26-21(17)15-7-9-16(31-2)10-8-15/h3-11,22H,12-13H2,1-2H3,(H,24,26)(H,27,33)", "smiles": "COc1ccc(cc1)c2n[nH]cc2C3SCC(=O)N3n4c(S)nnc4COc5ccccc5C"}, {"compound_id": 3262033, "pref_name": "1-(3-METHYLBICYCLO[2.2.1]HEPT-5-EN-2-YL)PENT-1-EN-3-ONE", "inchikey": "MSQLZRZGIRNXDS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18O/c1-3-12(14)6-7-13-9(2)10-4-5-11(13)8-10/h4-7,9-11,13H,3,8H2,1-2H3", "smiles": "O=C(C=CC1C2C=CC(C2)C1C)CC"}, {"compound_id": 3205911, "pref_name": "3-METHYL-5-CYCLOHEXADECEN-1-ONE", "inchikey": "GBCSDBVICWZSEG-LUAWRHEFSA-N", "inchi": "InChI=1/C17H30O/c1-16-13-11-9-7-5-3-2-4-6-8-10-12-14-17(18)15-16/h9,11,16H,2-8,10,12-15H2,1H3", "smiles": "O=C1CCCCCCCCCCC=CCC(C)C1"}, {"compound_id": 3192854, "pref_name": "2-(BROMOMETHYL)-2-(2-METHOXYPHENYL)-1,3-DIOXOLANE", "inchikey": "XCLLPJSXFBJCSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13BrO3/c1-13-10-5-3-2-4-9(10)11(8-12)14-6-7-15-11/h2-5H,6-8H2,1H3", "smiles": "COc1c(cccc1)C1(CBr)OCCO1"}, {"compound_id": 3219095, "pref_name": "5-ETHYL-3-HYDROXY-4-METHYLFURAN-2(5H)-ONE", "inchikey": "IUFQZPBIRYFPFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3", "smiles": "CCC1OC(=O)C(=C1C)O"}, {"compound_id": 3262115, "pref_name": "[2-(DIMETHOXYMETHYL)-1-OCTENYL]BENZENE", "inchikey": "MYVSPFCEDINMQL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26O2/c1-4-5-6-10-13-16(17(18-2)19-3)14-15-11-8-7-9-12-15/h7-9,11-12,14,17H,4-6,10,13H2,1-3H3", "smiles": "O(C)C(OC)C(=CC=1C=CC=CC1)CCCCCC"}, {"compound_id": 3235444, "pref_name": "5,5-DICHLOROBICYCLO[2.2.1]HEPT-2-ENE", "inchikey": "LZAIJFHJQZYVLF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8Cl2/c8-7(9)4-5-1-2-6(7)3-5/h1-2,5-6H,3-4H2", "smiles": "ClC1(Cl)CC2C=CC1C2"}, {"compound_id": 2321139, "pref_name": "5-METHYL-2'-FLUOROARAURACIL F-18", "inchikey": "GBBJCSTXCAQSSJ-MSYRQUNGSA-N", "inchi": "InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m1/s1/i11-1", "smiles": "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2[18F])c(=O)[nH]c1=O"}, {"compound_id": 3247651, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID, 4-[[4-[[4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]AZO]PHENYL]AZO]-3-HYDROXY-", "inchikey": "MGGBSIKFUGTNBB-UHFFFAOYSA-N", "inchi": "InChI=1/C27H25N5O5/c33-15-13-32(14-16-34)22-11-9-21(10-12-22)29-28-19-5-7-20(8-6-19)30-31-25-23-4-2-1-3-18(23)17-24(26(25)35)27(36)37/h1-12,17,33-35H,13-16H2,(H,36,37)", "smiles": "O=C(O)C1=CC=2C=CC=CC2C(N=NC3=CC=C(N=NC4=CC=C(C=C4)N(CCO)CCO)C=C3)=C1O"}, {"compound_id": 3433198, "pref_name": "(DIMETHOXYPHOSPHORYL)METHYL 2-PHENOXYACETATE", "inchikey": "ZOIRVTGBVIKGID-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15O6P/c1-14-18(13,15-2)9-17-11(12)8-16-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3", "smiles": "COP(=O)(COC(=O)COc1ccccc1)OC"}, {"compound_id": 3198123, "pref_name": "METHYL [1S-(1A,4AA,10A\u00df)]-1,2,3,4,4A,9,10,10A-OCTAHYDRO-6-METHOXY-1,4A-DIMETHYLPHENANTHREN-1-CARBOXYLATE", "inchikey": "BSKWXDWRTACMCC-UHFFFAOYSA-N", "inchi": "InChI=1/C19H26O3/c1-18-10-5-11-19(2,17(20)22-4)16(18)9-7-13-6-8-14(21-3)12-15(13)18/h6,8,12,16H,5,7,9-11H2,1-4H3", "smiles": "O=C(OC)C1(C)CCCC2(C3=CC(OC)=CC=C3CCC12)C"}, {"compound_id": 3237358, "pref_name": "6-(TERT-BUTYL)-1,1,3,3-TETRAMETHYLINDAN-5-OL", "inchikey": "PMNVVCYFXVWMON-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O/c1-15(2,3)13-8-11-12(9-14(13)18)17(6,7)10-16(11,4)5/h8-9,18H,10H2,1-7H3", "smiles": "CC(C)(C)c1cc2c(cc1O)C(C)(C)CC2(C)C"}, {"compound_id": 3448738, "pref_name": "(E/Z)-(4-CHLOROPHENYL)(4-((4-(TRIFLUOROMETHYL)PHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "HKQKEGJJVHJYLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17ClF3NO2/c1-28-27-21(17-6-10-19(23)11-7-17)16-4-2-15(3-5-16)14-29-20-12-8-18(9-13-20)22(24,25)26/h2-13H,14H2,1H3", "smiles": "CO\\N=C(/c1ccc(Cl)cc1)\\c2ccc(COc3ccc(cc3)C(F)(F)F)cc2"}, {"compound_id": 3212700, "pref_name": "ETHYL (2-PHENYL(1,3)THIAZOLO(3,2-B)(1,2,4)TRIAZOL-6-YL)ACETATE", "inchikey": "KVJRTFHEACOSSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O2S/c1-2-19-12(18)8-11-9-20-14-15-13(16-17(11)14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3", "smiles": "CCOC(=O)CC1=CSC2=NC(=NN12)C3=CC=CC=C3"}, {"compound_id": 3439918, "pref_name": "TOLUENE-4-SULFONIC ACID 4-(3-METHYL-BENZYLAMINO)-PHENYLESTER", "inchikey": "VZPVOBMOKXKBNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO3S/c1-16-6-12-21(13-7-16)26(23,24)25-20-10-8-19(9-11-20)22-15-18-5-3-4-17(2)14-18/h3-14,22H,15H2,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(NCc3cccc(C)c3)cc2"}, {"compound_id": 3240889, "pref_name": "DIBROMOCHLOROACETIC ACID", "inchikey": "UCZDDMGNCJJAHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C2HBr2ClO2/c3-2(4,5)1(6)7/h(H,6,7)", "smiles": "OC(=O)C(Cl)(Br)Br"}, {"compound_id": 3232733, "pref_name": "ALLYLHEXADECYLBIS(2-HYDROXYETHYL)AMMONIUM CHLORIDE", "inchikey": "RDEXKPJRNKODRL-UHFFFAOYSA-M", "inchi": "InChI=1/C23H48NO2.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(18-4-2,20-22-25)21-23-26;/h4,25-26H,2-3,5-23H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](CC=C)(CCO)CCCCCCCCCCCCCCCC"}, {"compound_id": 3437549, "pref_name": "5-(((4-TERT-BUTYLBENZYL)(HEPTAN-2-YL)AMINO)(3,4,5-TRIMETHOXYPHENYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "KFLZSAWEIXFKEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H48N2O7/c1-11-12-13-14-22(2)36(21-23-15-17-24(18-16-23)33(3,4)5)30(28-31(37)42-34(6,7)43-32(28)38)35-25-19-26(39-8)29(41-10)27(20-25)40-9/h15-20,22,35H,11-14,21H2,1-10H3", "smiles": "CCCCCC(C)N(Cc1ccc(cc1)C(C)(C)C)C(=C2C(=O)OC(C)(C)OC2=O)Nc3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3225762, "pref_name": "3-ETHYL-2-METHYL-4,5,6,7-TETRAHYDROINDOL-4-ONE", "inchikey": "RZUQNFAPFIHYCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO/c1-3-8-7(2)12-9-5-4-6-10(13)11(8)9/h12H,3-6H2,1-2H3", "smiles": "CCc1c(C)[nH]c2c1C(=O)CCC2"}, {"compound_id": 3427567, "pref_name": "2-ISOPROPOXY-3-(4-((5-O-TOLYL-1,2,4-OXADIAZOL-3-YL)METHOXY)PHENYL)PROPANOIC ACID ", "inchikey": "LYKNWPZUOIVQJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N2O5/c1-14(2)28-19(22(25)26)12-16-8-10-17(11-9-16)27-13-20-23-21(29-24-20)18-7-5-4-6-15(18)3/h4-11,14,19H,12-13H2,1-3H3,(H,25,26)", "smiles": "CC(C)OC(Cc1ccc(OCc2noc(n2)c3ccccc3C)cc1)C(=O)O"}, {"compound_id": 3257928, "pref_name": "GLYCINE, N-[2-[(1-OXODODECYL)AMINO]ETHYL]-", "inchikey": "VOSXYJCXYDUALE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-13-12-17-14-16(20)21/h17H,2-14H2,1H3,(H,18,19)(H,20,21)", "smiles": "CCCCCCCCCCCC(=O)NCCNCC(=O)O"}, {"compound_id": 3256709, "pref_name": "IMICLOPAZINE", "inchikey": "HYOKVKWUSREQGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N.C5H8N.2C5H10O2.Ni/c2*1-2-4-6-5-3-1;2*1-4(6)3-5(2)7;/h1-5H2;1-2H,3-5H2;2*4-5H,3H2,1-2H3;/q2*-1;2*-2;+6", "smiles": "[Ni++]|1|2(|OC(C)CC(C)O|1)(|OC(C)CC(C)O|2)(|[N-]3CCCCC3)|[N-]4CCC=CC4"}, {"compound_id": 3235508, "pref_name": "TRIIODOTHYRONINE SULFATE", "inchikey": "XBQYQXVJBNDCGY-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1", "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O[S](O)(=O)=O)c(I)c2)c(I)c1)C(O)=O"}, {"compound_id": 3248286, "pref_name": "ETHYL 2,2-DIMETHYL-4,6-DIOXOCYCLOHEXANECARBOXYLATE", "inchikey": "JJDDNDUPYSEUHP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O4/c1-4-15-10(14)9-8(13)5-7(12)6-11(9,2)3/h9H,4-6H2,1-3H3", "smiles": "O=C(OCC)C1C(=O)CC(=O)CC1(C)C"}, {"compound_id": 3209951, "pref_name": "2-METHYLPENTYL 2-METHYLCROTONATE", "inchikey": "SXXTZKDMFMLOCG-UXBLZVDNSA-N", "inchi": "InChI=1/C11H20O2/c1-5-7-9(3)8-13-11(12)10(4)6-2/h6,9H,5,7-8H2,1-4H3", "smiles": "O=C(OCC(C)CCC)C(=CC)C"}, {"compound_id": 3431857, "pref_name": "2-(4-AMINO-5-(4-HYDROXYPHENETHYL)-4H-1,2,4-TRIAZOL-3-YLTHIO)-1-(5-PHENYL-3-(THIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHANONE ", "inchikey": "FPZYECCAMBRJJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N6O2S2/c26-30-23(13-10-17-8-11-19(32)12-9-17)27-28-25(30)35-16-24(33)31-21(18-5-2-1-3-6-18)15-20(29-31)22-7-4-14-34-22/h1-9,11-12,14,21,32H,10,13,15-16,26H2", "smiles": "Nn1c(CCc2ccc(O)cc2)nnc1SCC(=O)N3N=C(CC3c4ccccc4)c5cccs5"}, {"compound_id": 3217702, "pref_name": "2,4-BIS[2-[4-(DIMETHYLAMINO)PHENYL]VINYL]-1-ETHYLPYRIDINIUM IODIDE", "inchikey": "XPRYLWBGHVPGNC-UHFFFAOYSA-M", "inchi": "InChI=1/C27H32N3.HI/c1-6-30-20-19-24(8-7-22-9-14-25(15-10-22)28(2)3)21-27(30)18-13-23-11-16-26(17-12-23)29(4)5;/h7-21H,6H2,1-5H3;1H/q+1;/p-1", "smiles": "[I-].C(=CC1=CC=[N+](C(C=CC2=CC=C(C=C2)N(C)C)=C1)CC)C3=CC=C(C=C3)N(C)C"}, {"compound_id": 3431622, "pref_name": "1,3-DI(NAPHTHALEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "KVHPQSLLACRXKD-GXDHUFHOSA-N", "inchi": "InChI=1S/C23H16O/c24-23(22-13-12-19-6-2-4-8-21(19)16-22)14-10-17-9-11-18-5-1-3-7-20(18)15-17/h1-16H/b14-10+", "smiles": "O=C(\\C=C\\c1ccc2ccccc2c1)c3ccc4ccccc4c3"}, {"compound_id": 3429010, "pref_name": "SID24803380 ", "inchikey": "BMLOBNVUJHKONU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)", "smiles": "C(Cc1nc2ccccc2[nH]1)c3ccccc3"}, {"compound_id": 2321258, "pref_name": "ANTAZOLINE HYDROCHLORIDE", "inchikey": "SWKDMSRRIBZZAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3.ClH/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;/h1-10H,11-14H2,(H,18,19);1H", "smiles": "Cl.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1"}, {"compound_id": 3196277, "pref_name": "LEUCOMYCIN, [R-(R*,R*)]-2,3-DIHYDROXYBUTANEDIOATE (SALT)", "inchikey": "ZXFBSSJLDLIVJT-CRTJXXCRSA-N", "inchi": "InChI=1S/C36H61NO12/c1-20-17-24(15-16-38)32(33(44-9)26(40)18-27(41)45-21(2)13-11-10-12-14-25(20)39)49-35-30(42)29(37(7)8)31(22(3)47-35)48-28-19-36(5,6)34(43)23(4)46-28/h10-12,14,16,20-26,28-35,39-40,42-43H,13,15,17-19H2,1-9H3/t20-,21-,22-,23-,24+,25+,26-,28-,29-,30-,31-,32+,33+,34-,35+/m1/s1", "smiles": "CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3CC(C)(C)[C@H](O)[C@@H](C)O3)[C@@H]([C@H]2O)N(C)C.OC(C(O)C(O)=O)C(O)=O"}, {"compound_id": 3197360, "pref_name": "SODIUM (Z)-5-METHOXY-2-[(1-OXOOCTADEC-9-ENYL)AMINO]BENZENESULPHONATE", "inchikey": "YXCYPUZLXBBLLT-GMFCBQQYSA-M", "inchi": "InChI=1/C25H41NO5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(27)26-23-20-19-22(31-2)21-24(23)32(28,29)30;/h10-11,19-21H,3-9,12-18H2,1-2H3,(H,26,27)(H,28,29,30);/q;+1/p-1", "smiles": "[Na+].O=C(NC1=CC=C(OC)C=C1S(=O)(=O)[O-])CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3252002, "pref_name": "1,2-ETHANEDIAMINE, N,N,N'-TRIETHYL-", "inchikey": "HDCAZTXEZQWTIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2/c1-4-9-7-8-10(5-2)6-3/h9H,4-8H2,1-3H3", "smiles": "CCNCCN(CC)CC"}, {"compound_id": 3454954, "pref_name": "2-(4-METHYLPHENOXY)TRIETHYLAMINE", "inchikey": "FKNYTRBBGNUNOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21NO/c1-4-14(5-2)10-11-15-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3", "smiles": "CCN(CC)CCOc1ccc(C)cc1"}, {"compound_id": 3457411, "pref_name": "2-CYANO-3-(2-(4,6-DIMETHYL-1H-PYRAZOLO[3,4-B]PYRIDIN-3-YL)HYDRAZINYL)-N-(1,3,4-THIADIAZOL-2-YL)ACRYLAMIDE", "inchikey": "FMZYVKGVEJHODY-WEVVVXLNSA-N", "inchi": "InChI=1S/C14H13N9OS/c1-7-3-8(2)18-11-10(7)12(22-21-11)20-16-5-9(4-15)13(24)19-14-23-17-6-25-14/h3,5-6,16H,1-2H3,(H,19,23,24)(H2,18,20,21,22)/b9-5+", "smiles": "Cc1cc(C)c2c(NN\\C=C(/C#N)\\C(=O)Nc3nncs3)n[nH]c2n1"}, {"compound_id": 3257589, "pref_name": "PSILOCIN", "inchikey": "SPCIYGNTAMCTRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3", "smiles": "CN(C)CCc1c[nH]c2cccc(O)c12"}, {"compound_id": 3209015, "pref_name": "METHYL ISOSTEARATE", "inchikey": "KDQIFKKWPMBNOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21-3/h18H,4-17H2,1-3H3", "smiles": "COC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3436233, "pref_name": "4-(3-HYDROXY-PHENOXYMETHYL)-BENZO[H]COUMARIN", "inchikey": "BYYKBIIYFHIAPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O4/c21-15-5-3-6-16(11-15)23-12-14-10-19(22)24-20-17-7-2-1-4-13(17)8-9-18(14)20/h1-11,21H,12H2", "smiles": "Oc1cccc(OCC2=CC(=O)Oc3c2ccc4ccccc34)c1"}, {"compound_id": 3218015, "pref_name": "HEXAHYDRO-2-PHENYL-3-THIOXO-1H-PYRROLO[1,2-C]IMIDAZOL-1-ONE", "inchikey": "YNJJBMAKBUZCKN-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12N2OS/c15-11-10-7-4-8-13(10)12(16)14(11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2", "smiles": "O=C1N(C=2C=CC=CC2)C(=S)N3CCCC13"}, {"compound_id": 3429763, "pref_name": "ETHYL 1-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)PIPERIDINE-4-CARBOXYLATE ", "inchikey": "DTYWUFKXIXTQLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25BrClNO3/c1-2-27-22(26)17-9-11-25(12-10-17)14-18-13-19(23)5-8-21(18)28-15-16-3-6-20(24)7-4-16/h3-8,13,17H,2,9-12,14-15H2,1H3", "smiles": "CCOC(=O)C1CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1"}, {"compound_id": 3236781, "pref_name": "ISOHOMOVANILLIC ACID", "inchikey": "BWXLCOBSWMQCGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)", "smiles": "COC1=C(C=C(C=C1)CC(=O)O)O"}, {"compound_id": 3444763, "pref_name": "4-AMINO-1-METHYL-N-(1-METHYL-5-(1-METHYL-5-(3-(METHYLAMINO)-3-OXOPROPYLCARBAMOYL)-1H-PYRROL-3-YLCARBAMOYL)-1H-PYRROL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE HYDROCHLORIDE", "inchikey": "BZXICUQUJHDDAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N8O4.ClH/c1-24-19(31)5-6-25-20(32)17-8-14(11-29(17)3)27-22(34)18-9-15(12-30(18)4)26-21(33)16-7-13(23)10-28(16)2;/h7-12H,5-6,23H2,1-4H3,(H,24,31)(H,25,32)(H,26,33)(H,27,34);1H", "smiles": "Cl.CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C"}, {"compound_id": 3458916, "pref_name": "2-AMINO-4-(2'-(4''-CHLOROPHENYLTHIO)-6'-METHYLQUINOLIN-3'-YL)-6-(P-TOLYLTHIO)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "GEBJGRMMUHSYEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20ClN5S2/c1-17-3-8-21(9-4-17)38-30-25(16-33)27(24(15-32)28(34)36-30)23-14-19-13-18(2)5-12-26(19)35-29(23)37-22-10-6-20(31)7-11-22/h3-14H,1-2H3,(H2,34,36)", "smiles": "Cc1ccc(Sc2nc(N)c(C#N)c(c3cc4cc(C)ccc4nc3Sc5ccc(Cl)cc5)c2C#N)cc1"}, {"compound_id": 3218092, "pref_name": "HEPTANE-2,4-DIONE", "inchikey": "ILPNRWUGFSPGAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3", "smiles": "CCCC(=O)CC(=O)C"}, {"compound_id": 3449843, "pref_name": "(-)-(S)-1-(2-FLUOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "BIZDHSJZXOELEG-NSHDSACASA-N", "inchi": "InChI=1S/C15H15FN2O/c1-11(12-7-3-2-4-8-12)17-15(19)18-14-10-6-5-9-13(14)16/h2-11H,1H3,(H2,17,18,19)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccccc1F)c2ccccc2"}, {"compound_id": 3449569, "pref_name": "1-(4-NITROPHENYL)-3-(5-FLUOROBENZIMIDAZOL-2-YL)ACYLUREA", "inchikey": "NJRYUKMWLBDNHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10FN5O4/c16-8-1-6-11-12(7-8)19-13(18-11)14(22)20-15(23)17-9-2-4-10(5-3-9)21(24)25/h1-7H,(H,18,19)(H2,17,20,22,23)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)NC(=O)c2nc3cc(F)ccc3[nH]2)cc1"}, {"compound_id": 3449851, "pref_name": "(-)-(S)-1-(2-METHOXYPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "CULWPQJXTYWKCE-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H18N2O2/c1-12(13-8-4-3-5-9-13)17-16(19)18-14-10-6-7-11-15(14)20-2/h3-12H,1-2H3,(H2,17,18,19)/t12-/m0/s1", "smiles": "COc1ccccc1NC(=O)N[C@@H](C)c2ccccc2"}, {"compound_id": 3258874, "pref_name": "O,O-DIBUTYL HYDROGEN THIOPHOSPHATE", "inchikey": "CCLBBCBPHBBKKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O3PS/c1-3-5-7-10-12(9,13)11-8-6-4-2/h3-8H2,1-2H3,(H,9,13)", "smiles": "CCCCOP(=S)(O)OCCCC"}, {"compound_id": 3223054, "pref_name": "SODIUM GUIAZULENE SULFONATE", "inchikey": "VIZXMHCBZLGUET-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O3S.Na/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18;/h5-9H,1-4H3,(H,16,17,18);/q;+1/p-1", "smiles": "[Na+].CC(C)c1ccc(C)c2c(c1)c(C)cc2[S]([O-])(=O)=O"}, {"compound_id": 3247890, "pref_name": "3-ETHYL-2,2-DIMETHYLPENTANE", "inchikey": "CLZCPQKGOAXOJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20/c1-6-8(7-2)9(3,4)5/h8H,6-7H2,1-5H3", "smiles": "CCC(CC)C(C)(C)C"}, {"compound_id": 3436132, "pref_name": "1-(2,4-DIFLUOROPHENYL)-3-(3,4,5-TRIMETHOXYPHENYL)PROPANE-1,3-DIONE", "inchikey": "WBEROMQOZGVISX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16F2O5/c1-23-16-6-10(7-17(24-2)18(16)25-3)14(21)9-15(22)12-5-4-11(19)8-13(12)20/h4-8H,9H2,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)C(=O)CC(=O)c2ccc(F)cc2F"}, {"compound_id": 3255858, "pref_name": "1-[2-METHYL-5-(1-METHYLETHYL)CYCLOHEXYL]PROPAN-1-ONE", "inchikey": "WRFTWUYODLYHDR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h9-12H,5-8H2,1-4H3", "smiles": "O=C(CC)C1CC(CCC1C)C(C)C"}, {"compound_id": 3197644, "pref_name": "2-CHLORO-5-CHLOROMETHYLTHIAZOLE", "inchikey": "VRMUIVKEHJSADG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3Cl2NS/c5-1-3-2-7-4(6)8-3/h2H,1H2", "smiles": "ClCc1cnc(Cl)s1"}, {"compound_id": 3214664, "pref_name": "1-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)BUTAN-1-ONE", "inchikey": "DQPRWWZFNOOABK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h8,12H,5-7,9H2,1-4H3", "smiles": "O=C(CCC)C1C(=CCCC1(C)C)C"}, {"compound_id": 3458146, "pref_name": "1-(4-FLUORO)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "DYNZTIQJSSYQHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9FN6/c17-10-7-5-9(6-8-10)14-20-22-16-21-19-13-11-3-1-2-4-12(11)18-15(13)23(14)16/h1-8,18H", "smiles": "Fc1ccc(cc1)c2nnc3nnc4c5ccccc5[nH]c4n23"}, {"compound_id": 3254035, "pref_name": "1-(MESITYLEN-2-SULFONYL)-1H-1,2,4-TRIAZOLE", "inchikey": "XNKYPZJMRHXJJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O2S/c1-8-4-9(2)11(10(3)5-8)17(15,16)14-7-12-6-13-14/h4-7H,1-3H3", "smiles": "Cc1cc(C)c(c(C)c1)S(=O)(=O)n1cncn1"}, {"compound_id": 3429347, "pref_name": "2-[4-(4'-CHLORO-4-DIMETHYLCARBAMOYLBIPHENYL-2-YLMETHOXY)-2-FLUOROPHENYL]-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "LAPUEQHNBGENHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H33ClFN3O4/c1-40(2)35(42)23-10-15-29(22-8-12-26(37)13-9-22)25(18-23)21-45-28-14-16-30(31(38)20-28)34-39-32-19-24(36(43)44)11-17-33(32)41(34)27-6-4-3-5-7-27/h8-20,27H,3-7,21H2,1-2H3,(H,43,44)", "smiles": "CN(C)C(=O)c1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 2125423, "pref_name": "TERIFLUNOMIDE", "inchikey": "UTNUDOFZCWSZMS-YFHOEESVSA-N", "inchi": "InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-", "smiles": "C/C(O)=C(\\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1"}, {"compound_id": 3245555, "pref_name": "3-AMINOPYRROLIDINE", "inchikey": "NGXSWUFDCSEIOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2/c5-4-1-2-6-3-4/h4,6H,1-3,5H2", "smiles": "C1CNCC1N"}, {"compound_id": 3435299, "pref_name": "3-(2-NITROPHENYL)THIOPHENE", "inchikey": "GXUWDORJDTWORO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO2S/c12-11(13)10-4-2-1-3-9(10)8-5-6-14-7-8/h1-7H", "smiles": "[O-][N+](=O)c1ccccc1c2ccsc2"}, {"compound_id": 3455828, "pref_name": "1-(2,2-DIMETHYL-5-(P-TOLYLAMINO)-1,3,4-THIADIAZOL-3(2H)-YL)-2-(M-TOLYLOXY)ETHANONE", "inchikey": "QLFFGAQWPUGEIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O2S/c1-14-8-10-16(11-9-14)21-19-22-23(20(3,4)26-19)18(24)13-25-17-7-5-6-15(2)12-17/h5-12H,13H2,1-4H3,(H,21,22)", "smiles": "Cc1ccc(NC2=NN(C(=O)COc3cccc(C)c3)C(C)(C)S2)cc1"}, {"compound_id": 3197730, "pref_name": "NIXYLIC ACID", "inchikey": "XEQIPELDMSEBJG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N2O2/c1-9-5-3-7-12(10(9)2)16-13-11(14(17)18)6-4-8-15-13/h3-8H,1-2H3,(H,15,16)(H,17,18)", "smiles": "O=C(O)C1=CC=CN=C1NC2=CC=CC(=C2C)C"}, {"compound_id": 3242393, "pref_name": "9,10-ANTHRACENEDIONE, 4,8-DIAMINO-2-BROMO-1,5-DIHYDROXY-", "inchikey": "AIARLPIXVMHZLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9BrN2O4/c15-4-3-6(17)9-11(12(4)19)14(21)8-5(16)1-2-7(18)10(8)13(9)20/h1-3,18-19H,16-17H2", "smiles": "Nc1ccc(O)c2c1C(=O)c1c(c(N)cc(Br)c1O)C2=O"}, {"compound_id": 3216251, "pref_name": "[R-[R*,R*-(E)]]-2-METHYL-3-(3,7,11,15-TETRAMETHYLHEXADEC-2-ENYL)NAPHTHALENE-1,4-DIOL", "inchikey": "BUFJIHPUGZHTHL-NKFFZRIASA-N", "inchi": "InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O"}, {"compound_id": 2319515, "pref_name": "HEXOCYCLIUM", "inchikey": "ZRYHPQCHHOKSMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1", "smiles": "C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1"}, {"compound_id": 3237959, "pref_name": "3-[(1S)-1-(METHYLAMINO)ETHYL]PHENOL", "inchikey": "AEOMELCUDZBIFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-7(10-2)8-4-3-5-9(11)6-8/h3-7,10-11H,1-2H3", "smiles": "CNC(C)c1cccc(O)c1"}, {"compound_id": 3435856, "pref_name": "1-(2-CHLOROPHENYL)-3-(FURAN-2-YL)-3-(PHENYLTHIO)PROPAN-1-ONE", "inchikey": "CKOONGZRHDJGGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClO2S/c20-16-10-5-4-9-15(16)17(21)13-19(18-11-6-12-22-18)23-14-7-2-1-3-8-14/h1-12,19H,13H2", "smiles": "Clc1ccccc1C(=O)CC(Sc2ccccc2)c3occc3"}, {"compound_id": 3250324, "pref_name": "LITHIUM HYDROXIDE", "inchikey": "WMFOQBRAJBCJND-UHFFFAOYSA-M", "inchi": "InChI=1S/Li.H2O/h;1H2/q+1;/p-1", "smiles": "[Li+].[OH-]"}, {"compound_id": 3446180, "pref_name": "5-[5-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-3-YL]-NPHENYL-1,3,4-THIADIAZOL-2-AMINE", "inchikey": "DLVKWJIOQBUAQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16ClN5S/c24-17-13-11-16(12-14-17)21-15-20(28-29(21)19-9-5-2-6-10-19)22-26-27-23(30-22)25-18-7-3-1-4-8-18/h1-15H,(H,25,27)", "smiles": "Clc1ccc(cc1)c2cc(nn2c3ccccc3)c4nnc(Nc5ccccc5)s4"}, {"compound_id": 3441536, "pref_name": "6-(CYCLOHEXYLAMINO)PYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "XQTDWDZGSPBOIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N4S2/c16-10-8-6-12-15-9(8)14-11(17-10)13-7-4-2-1-3-5-7/h6-7H,1-5H2,(H2,12,13,14,15)", "smiles": "S=C1SC(=Nc2[nH]ncc12)NC3CCCCC3"}, {"compound_id": 3258505, "pref_name": "LENAPENEM", "inchikey": "PZLOCBSBEUDCPF-YJIVIRPOSA-N", "inchi": "InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12-,13-,14-/m1/s1", "smiles": "CNCC[C@@H](O)[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(O)=O"}, {"compound_id": 3246078, "pref_name": "2-NAPHTHALENESULFONIC ACID, 7-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-4-HYDROXY-, MONOSODIUM SALT", "inchikey": "WAWGVMJAKPOFRZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H8ClF2N3O4S/c15-11-12(16)19-14(17)20-13(11)18-7-1-2-9-6(3-7)4-8(5-10(9)21)25(22,23)24/h1-5,21H,(H,18,19,20)(H,22,23,24)", "smiles": "[Na+].Oc1c2ccc(Nc3nc(F)nc(F)c3Cl)cc2cc(c1)S(=O)(=O)[O-]"}, {"compound_id": 3240170, "pref_name": "3,3'-(2-HYDROXYPROPANE-1,3-DIYL)BIS(2,2,7,7,9,9-HEXAMETHYL-1-OXA-3,8-DIAZASPIRO(4.5)DECAN-4-ONE)", "inchikey": "TUSZUQKJNKKTFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H52N4O5/c1-22(2)15-28(16-23(3,4)30-22)20(35)32(26(9,10)37-28)13-19(34)14-33-21(36)29(38-27(33,11)12)17-24(5,6)31-25(7,8)18-29/h19,30-31,34H,13-18H2,1-12H3", "smiles": "CC1(C)OC2(CC(C)(C)NC(C)(C)C2)C(=O)N1CC(O)CN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC1(C)C"}, {"compound_id": 3231260, "pref_name": "MONILIFORMIN", "inchikey": "VSXXRAHVAYBSQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2O3/c5-2-1-3(6)4(2)7/h1H2", "smiles": "OC1=CC(=O)C1=O"}, {"compound_id": 3447940, "pref_name": "N-ACETYL-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1-METHYL-3-PROPYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "MQHQGRDBCOZUSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33N3O4/c1-6-8-20-16-21(25(5)24-20)23(28)26(18(4)27)12-14-30-22-10-9-19(15-17(22)3)11-13-29-7-2/h9-10,15-16H,6-8,11-14H2,1-5H3", "smiles": "CCCc1cc(C(=O)N(CCOc2ccc(CCOCC)cc2C)C(=O)C)n(C)n1"}, {"compound_id": 3259342, "pref_name": "6-NITROCHRYSENE", "inchikey": "UAWLTQJFZUYROA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H", "smiles": "[O-][N+](=O)C1=CC2=C(C=CC3=CC=CC=C23)C2=CC=CC=C12"}, {"compound_id": 3262341, "pref_name": "DEBOXAMET", "inchikey": "VXMGLMHPFWGAJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O3/c1-7-9(6-12(15)14-16)10-5-8(17-2)3-4-11(10)13-7/h3-5,13,16H,6H2,1-2H3,(H,14,15)", "smiles": "COc1ccc2[nH]c(C)c(CC(=O)NO)c2c1"}, {"compound_id": 3229788, "pref_name": "4,4'-(ISOPROPYLIDENE)BIS(2,6-DIBROMO-ALPHA-(PENTABROMOPHENYL)ANISOLE)", "inchikey": "CAGMCUQGHVJVQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H14Br14O2/c1-29(2,9-3-13(30)27(14(31)4-9)44-7-11-17(34)21(38)25(42)22(39)18(11)35)10-5-15(32)28(16(33)6-10)45-8-12-19(36)23(40)26(43)24(41)20(12)37/h3-6H,7-8H2,1-2H3", "smiles": "CC(C)(c1cc(Br)c(OCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1)c1cc(Br)c(OCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1"}, {"compound_id": 3257683, "pref_name": "NPEO10-SO4", "inchikey": "IWVQJTNBNNBXIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H64O14S/c1-2-3-4-5-6-7-8-9-34-10-12-35(13-11-34)48-32-30-46-28-26-44-24-22-42-20-18-40-16-14-39-15-17-41-19-21-43-23-25-45-27-29-47-31-33-49-50(36,37)38/h10-13H,2-9,14-33H2,1H3,(H,36,37,38)", "smiles": "O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)CCCCCCCCC"}, {"compound_id": 3436996, "pref_name": "2-AMINO-7,7-DIMETHYL-5-OXO-4-(2-PHENYL-1H-INDOL-3-YL)-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "YNNWBYLUBUWJJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23N3O2/c1-26(2)12-19(30)23-20(13-26)31-25(28)17(14-27)21(23)22-16-10-6-7-11-18(16)29-24(22)15-8-4-3-5-9-15/h3-11,21,29H,12-13,28H2,1-2H3", "smiles": "CC1(C)CC2=C(C(C(=C(N)O2)C#N)c3c([nH]c4ccccc34)c5ccccc5)C(=O)C1"}, {"compound_id": 3203993, "pref_name": "1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE", "inchikey": "CNJRPYFBORAQAU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3", "smiles": "O(C)CCOCCOCC"}, {"compound_id": 3218960, "pref_name": "VISNAFYLLINE", "inchikey": "UYZONDHBZLXUGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22NO5/c1-11-10-13(20)14-15(23-9-7-19(2,3)4)12-6-8-22-16(12)18(21-5)17(14)24-11/h6,8,10H,7,9H2,1-5H3/q+1", "smiles": "COc1c2occc2c(OCC[N+](C)(C)C)c3C(=O)C=C(C)Oc13.CN4C(=O)N(C)c5[n-]cnc5C4=O"}, {"compound_id": 3122849, "pref_name": "ESMETHADONE", "inchikey": "USSIQXCVUWKGNF-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m0/s1", "smiles": "CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1"}, {"compound_id": 3241503, "pref_name": "ETHYL 2-CHLOROHEXANOATE", "inchikey": "XNHUSSQEMIESJC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15ClO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3", "smiles": "O=C(OCC)C(Cl)CCCC"}, {"compound_id": 3205228, "pref_name": "7-HYDROXYOCTANOIC ACID", "inchikey": "OFCMTSZRXXFMBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)", "smiles": "CC(O)CCCCCC(O)=O"}, {"compound_id": 3228919, "pref_name": "METHYL 4-[[(2,5-DICHLOROPHENYL)AMINO]CARBONYL]-2-[[2-HYDROXY-3-[[(2-METHOXYPHENYL)AMINO]CARBONYL]-1-NAPHTHYL]AZO]BENZOATE", "inchikey": "MERWBGHMSXDWBM-UHFFFAOYSA-N", "inchi": "InChI=1/C33H24Cl2N4O6/c1-44-28-10-6-5-9-25(28)36-32(42)23-15-18-7-3-4-8-21(18)29(30(23)40)39-38-26-16-19(11-13-22(26)33(43)45-2)31(41)37-27-17-20(34)12-14-24(27)35/h3-17,40H,1-2H3,(H,36,42)(H,37,41)", "smiles": "O=C(OC)C1=CC=C(C=C1N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC=4C=CC=CC4OC)C(=O)NC5=CC(Cl)=CC=C5Cl"}, {"compound_id": 3206037, "pref_name": "3,3A,4,6,7,7A-HEXAHYDRO-4,7-METHANO-5H-INDEN-5-ONE", "inchikey": "BNISRVGIGGHBIM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h1-2,6-9H,3-5H2", "smiles": "O=C1CC2CC1C3CC=CC23"}, {"compound_id": 3220137, "pref_name": "PUBESCENINE", "inchikey": "HINPWIIQKPVUTQ-RSVFADDUSA-N", "inchi": "InChI=1S/C26H41NO8/c1-6-27-11-23(12-32-3)8-7-17(29)25-15-9-14-16(33-4)10-24(34-5,18(15)19(14)35-13(2)28)26(31,22(25)27)21(30)20(23)25/h14-22,29-31H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21-,22+,23+,24-,25+,26-/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC)O)O)O)COC"}, {"compound_id": 3256372, "pref_name": "BF 421-10", "inchikey": "HNVIQLPOGUDBSU-OLQVQODUSA-N", "smiles": "C[C@H]1CNC[C@@H](C)O1"}, {"compound_id": 3234342, "pref_name": "CYCLOHEXANEMETHANOL, .ALPHA.-METHYL-4-(1-METHYLETHYL)-", "inchikey": "NEHPIUGJDUWSRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h8-12H,4-7H2,1-3H3/t9-,10-,11+/m0/s1", "smiles": "CC(C)C1CCC(CC1)C(C)O"}, {"compound_id": 3457254, "pref_name": "1,3-DIHYDROXYPROPAN-2-YL TETRATRIACONTA-23,25-DIENOATE", "inchikey": "WQBCRIDKAGGQMZ-HULFFUFUSA-N", "inchi": "InChI=1S/C37H70O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37(40)41-36(34-38)35-39/h9-12,36,38-39H,2-8,13-35H2,1H3/b10-9+,12-11+", "smiles": "CCCCCCCC\\C=C\\C=C\\CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO"}, {"compound_id": 3437933, "pref_name": "N-(O-TOLYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "LTGMLAWCHYYTCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2OS/c1-11-7-5-6-10-13(11)16-15(19)17-14(18)12-8-3-2-4-9-12/h2-10H,1H3,(H2,16,17,18,19)", "smiles": "Cc1ccccc1NC(=S)NC(=O)c2ccccc2"}, {"compound_id": 3208054, "pref_name": "N-[5-[ALLYL(2-CYANOETHYL)AMINO]-2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]ACETAMIDE", "inchikey": "OFBABPXIQMIOFF-UHFFFAOYSA-N", "inchi": "InChI=1/C21H20ClN7O6/c1-4-7-27(8-5-6-23)18-11-16(24-13(2)30)17(12-20(18)35-3)25-26-21-15(22)9-14(28(31)32)10-19(21)29(33)34/h4,9-12H,1,5,7-8H2,2-3H3,(H,24,30)", "smiles": "N#CCCN(C1=CC(NC(=O)C)=C(N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=C1OC)CC=C"}, {"compound_id": 3455872, 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2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "UXLPJZGKAQRVTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O6/c1-5-9-27-19(23)16-12(3)20-11(2)15(18(22)26-4)17(16)13-7-6-8-14(10-13)21(24)25/h6-8,10,17,20H,5,9H2,1-4H3", "smiles": "CCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C"}, {"compound_id": 3428756, "pref_name": "2,3,5-TRIMETHYL-1,4-BENZOQUINONE ", "inchikey": "QIXDHVDGPXBRRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4H,1-3H3", "smiles": "CC1=CC(=O)C(=C(C)C1=O)C"}, {"compound_id": 3202210, "pref_name": "1,4-BENZENEDICARBOXALDEHYDE", "inchikey": "KUCOHFSKRZZVRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H", "smiles": "O=Cc1ccc(C=O)cc1"}, {"compound_id": 3236782, "pref_name": "(3Z,13E)-OCTADECA-3,13-DIENYL ACETATE", "inchikey": "VVJPJXKHBZNADP-NGLZPYLXSA-N", "inchi": "InChI=1/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3", "smiles": 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"pref_name": "N-(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YLCARBAMOYL)-4-((2-FLUOROETHOXY)METHYL)-1-METHYL-1H-PYRAZOLE-5-SULFONAMIDE", "inchikey": "AVBMCMFHRWMBNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18FN7O6S/c1-21-9(8(6-15-21)7-27-5-4-14)28(23,24)20-11(22)16-10-17-12(25-2)19-13(18-10)26-3/h6H,4-5,7H2,1-3H3,(H2,16,17,18,19,20,22)", "smiles": "COc1nc(NC(=O)NS(=O)(=O)c2c(COCCF)cnn2C)nc(OC)n1"}, {"compound_id": 3432213, "pref_name": "BUTYL 2-AMINOBENZOATE", "inchikey": "HUIYGGQINIVDNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3", "smiles": "CCCCOC(=O)c1ccccc1N"}, {"compound_id": 3232936, "pref_name": "(9Z)-17-CARBOXY-9-HEPTADECENE-1-SULFONIC ACID", "inchikey": "HSSSOROKXFGCHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O5S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23/h1-2H,3-17H2,(H,19,20)(H,21,22,23)", "smiles": "OC(=O)CCCCCCCC=CCCCCCCCCS(O)(=O)=O"}, {"compound_id": 3202042, "pref_name": "1,4-BUTANEDIYL 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"InChI=1S/C20H21N3O3/c1-23-16-6-3-2-5-13(16)18(21-9-4-10-24)17-14-11-12(20(25)26)7-8-15(14)22-19(17)23/h2-3,5-8,11,14-15,21,24H,4,9-10H2,1H3,(H,25,26)", "smiles": "CN1C2=NC3C=CC(=CC3C2=C(NCCCO)c4ccccc14)C(=O)O"}, {"compound_id": 3197070, "pref_name": "9-METHYLPHENANTHRENE", "inchikey": "DALBHIYZSZZWBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12/c1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15/h2-10H,1H3", "smiles": "Cc1c2ccccc2c2ccccc2c1"}, {"compound_id": 3248914, "pref_name": "METHYL 2-BROMOTETRADECENOATE", "inchikey": "VAAWVOQSVKBUKM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H27BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h13H,3-12H2,1-2H3", "smiles": "O=C(OC)C(Br)=CCCCCCCCCCCC"}, {"compound_id": 3227545, "pref_name": "CEFMATILEN", "inchikey": "AVLFZIQGTSJQPL-VPQWPZGESA-N", "inchi": "InChI=1S/C15H14N8O5S4/c16-15-18-5(2-30-15)8(21-28)11(24)19-9-12(25)23-10(14(26)27)6(3-29-13(9)23)31-4-32-7-1-17-22-20-7/h1-2,8-9,13H,3-4H2,(H2,16,18)(H,19,24)(H,26,27)(H,17,20,22)/t8?,9-,13-/m1/s1", "smiles": 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"inchikey": "PJCDVUHHMPXRKH-SFQUDFHCSA-N", "inchi": "InChI=1S/C14H14N4O3/c1-20-17-12(9-15)14(19)16-13-8-11(21-18-13)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,16,18,19)/b17-12+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(Cc2ccccc2)C1"}, {"compound_id": 3442038, "pref_name": "3-((4-(ALLYLOXY)-2-METHOXYPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYL-5-METHYLPYRROLIDINE-2,4-DIONE", "inchikey": "YWUGKNLDPFEOGY-VLGSPTGOSA-N", "inchi": "InChI=1S/C19H23NO5/c1-6-9-25-13-7-8-14(15(10-13)24-5)18(22)16-17(21)12(4)20(11(2)3)19(16)23/h6-8,10-12,22H,1,9H2,2-5H3/b18-16-", "smiles": "COc1cc(OCC=C)ccc1\\C(=C\\2/C(=O)C(C)N(C(C)C)C2=O)\\O"}, {"compound_id": 3241273, "pref_name": "SILVEX, MONOHYDROXYALUMINUM SALT", "inchikey": "NZQXAZKPABADOD-UHFFFAOYSA-K", "inchi": "InChI=1S/2C9H7Cl3O3.Al.H2O/c2*1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12;;/h2*2-4H,1H3,(H,13,14);;1H2/q;;+3;/p-3", "smiles": "O|[Al]|1|2(|[O]C(=O)C(C)O|1c3cc(Cl)c(Cl)cc3Cl)|[O]C(=O)C(C)O|2c4cc(Cl)c(Cl)cc4Cl"}, {"compound_id": 3217863, "pref_name": "2,4-DIMETHYLPENT-1-ENE", "inchikey": "LXQPBCHJNIOMQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14/c1-6(2)5-7(3)4/h7H,1,5H2,2-4H3", "smiles": "CC(C)CC(=C)C"}, {"compound_id": 3210300, "pref_name": "5-[[5-(BENZOYLAMINO)-2-[[2-[(4-ETHOXY-3-SULPHOPHENYL)HYDRAZONO]-1-METHYLNONADECYLIDENE]HYDRAZINO]PHENYL]SULPHONYL]SALICYLIC ACID", "inchikey": "MFSXNBQUQUVXJV-UHFFFAOYSA-N", "inchi": "InChI=1/C48H63N5O10S2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-41(52-51-38-27-31-44(63-5-2)46(33-38)65(60,61)62)35(3)50-53-42-29-26-37(49-47(55)36-23-20-19-21-24-36)32-45(42)64(58,59)39-28-30-43(54)40(34-39)48(56)57/h19-21,23-24,26-34,51,53-54H,4-18,22,25H2,1-3H3,(H,49,55)(H,56,57)(H,60,61,62)", "smiles": "CCOc1ccc(cc1S(O)(=O)=O)NN=C(CCCCCCCCCCCCCCCCC)C(C)=NNc3ccc(NC(=O)c2ccccc2)cc3S(=O)(=O)c4cc(C(O)=O)c(O)cc4"}, {"compound_id": 3209790, "pref_name": "2-(2-HYDROXYBUTOXY)BUTAN-1-OL", "inchikey": "MVEWAQOGSDLLAT-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O3/c1-3-7(10)6-11-8(4-2)5-9/h7-10H,3-6H2,1-2H3", "smiles": "OCC(OCC(O)CC)CC"}, {"compound_id": 3217121, "pref_name": "1H,1H,8H,8H-PERFLUOROOCTANE-1,8-DIOL", "inchikey": "XZJPYETUABEQFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6F12O2/c9-3(10,1-21)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2-22/h21-22H,1-2H2", "smiles": "OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO"}, {"compound_id": 3256288, "pref_name": "(2S,3S,4S,5R)-6-[4-[2-(CARBOXYMETHYL)ANILINO]-3,5-DICHLOROPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "AYKUFPDRLGDHLA-BCHVZBRRSA-N", "inchi": "InChI=1S/C20H19Cl2NO9/c21-10-6-9(31-20-17(28)15(26)16(27)18(32-20)19(29)30)7-11(22)14(10)23-12-4-2-1-3-8(12)5-13(24)25/h1-4,6-7,15-18,20,23,26-28H,5H2,(H,24,25)(H,29,30)/t15-,16-,17+,18-,20?/m0/s1", "smiles": "c1ccc(c(c1)CC(=O)O)Nc1c(cc(cc1Cl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl"}, {"compound_id": 3249369, "pref_name": "AM-694", "inchikey": "LFFIIZFINPPEMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FINO/c21-12-6-1-7-13-23-14-17(15-8-3-5-11-19(15)23)20(24)16-9-2-4-10-18(16)22/h2-5,8-11,14H,1,6-7,12-13H2", "smiles": "FCCCCCn1cc(C(=O)c2ccccc2I)c2ccccc12"}, {"compound_id": 3452395, "pref_name": "(1S,3AS,3BS,7AR,8AS,8BS,8CS,10AS)-N,N-DIETHYL-8B,10A-DIMETHYL-7-OXO-1,2,3,3A,3B,4,5,7,7A,8,8A,8B,8C,9,10,10A-HEXADECAHYDROCYCLOPENTA[I]CYCLOPROPA[A]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "HQMJYRQEIJQIFX-UTLSNEHSSA-N", "inchi": "InChI=1S/C24H36N2O2/c1-5-26(6-2)22(28)18-8-7-16-15-13-25-21-12-20(27)14-11-19(14)24(21,4)17(15)9-10-23(16,18)3/h12,14-19,25H,5-11,13H2,1-4H3/t14-,15+,16+,17+,18-,19+,23+,24+/m1/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3227529, "pref_name": "2-(1-ETHYLPROPYL)PYRIDINE", "inchikey": "FTYAXYWEDPWJCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-3-9(4-2)10-7-5-6-8-11-10/h5-9H,3-4H2,1-2H3", "smiles": "CCC(CC)c1ccccn1"}, {"compound_id": 3231786, "pref_name": "N,N-DIOCTYL-N'-(2-(OCTYLAMINO)ETHYL)ETHYLENEDIAMINE", "inchikey": "LXHBTTSMDMBMEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H61N3/c1-4-7-10-13-16-19-22-29-23-24-30-25-28-31(26-20-17-14-11-8-5-2)27-21-18-15-12-9-6-3/h29-30H,4-28H2,1-3H3", "smiles": "CCCCCCCCNCCNCCN(CCCCCCCC)CCCCCCCC"}, {"compound_id": 3258999, "pref_name": "4-AMINO-2-CHLOROBENZONITRILE", "inchikey": "ZFBKYGFPUCUYIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2", "smiles": "Nc1ccc(C#N)c(Cl)c1"}, {"compound_id": 3210953, "pref_name": "TRIMEDOXIME BROMIDE", "inchikey": "JHZHWVQTOXIXIV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16N4O2.2BrH/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21;;/h2-5,8-13H,1,6-7H2;2*1H", "smiles": "[Br-].[Br-].ON=CC1=CC=[N+](C=C1)CCC[N+]2=CC=C(C=NO)C=C2"}, {"compound_id": 3195540, "pref_name": "2-NAPHTHALENECARBOXYLIC ACID", "inchikey": "UOBYKYZJUGYBDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)", "smiles": "C1=CC=C2C=C(C=CC2=C1)C(=O)O"}, {"compound_id": 3214875, "pref_name": "2-(PERFLUOROBUTYL)ETHYL ACRYLATE", "inchikey": "GYUPEJSTJSFVRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7F9O2/c1-2-5(19)20-4-3-6(10,11)7(12,13)8(14,15)9(16,17)18/h2H,1,3-4H2", "smiles": "C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)COC(C=C)=O"}, {"compound_id": 3223268, "pref_name": "5-AMINOISOPHTHALIC ACID", "inchikey": "KBZFDRWPMZESDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)", "smiles": "Nc1cc(cc(c1)C(=O)O)C(=O)O"}, {"compound_id": 3438793, "pref_name": "(S)-N-(3,4-DICHLOROPHENYL)-1-((S)-2-((S)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "WBBDAFNZCVVXMZ-KCXAZCMYSA-N", "inchi": "InChI=1S/C19H24Cl2FN3O4/c1-2-3-5-12(16(22)18(27)24-29)19(28)25-9-4-6-15(25)17(26)23-11-7-8-13(20)14(21)10-11/h7-8,10,12,15-16,29H,2-6,9H2,1H3,(H,23,26)(H,24,27)/t12-,15+,16+/m1/s1", "smiles": "CCCC[C@H]([C@H](F)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)Nc2ccc(Cl)c(Cl)c2"}, {"compound_id": 3228578, "pref_name": "1-(1H-INDOL-3-YL)BUTAN-1-ONE", "inchikey": "CPSCIKJSJRJTMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO/c1-2-5-12(14)10-8-13-11-7-4-3-6-9(10)11/h3-4,6-8,13H,2,5H2,1H3", "smiles": "CCCC(=O)c1c[nH]c2c1cccc2"}, {"compound_id": 3449006, "pref_name": "1-BENZYL-3-(HYDROXY(3-METHOXYPHENYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "ZIUWFWSKWGCYJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO3/c1-24-17-10-5-9-16(13-17)19(22)18-11-6-12-21(20(18)23)14-15-7-3-2-4-8-15/h2-5,7-10,13,18-19,22H,6,11-12,14H2,1H3", "smiles": "COc1cccc(c1)C(O)C2CCCN(Cc3ccccc3)C2=O"}, {"compound_id": 3445082, "pref_name": "CYCLOHEXYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "FXSSBKJHEAWCGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27ClN2O4S/c1-14-20(24(29)31-3)22(19-13-33-23(28-19)16-9-11-17(26)12-10-16)21(15(2)27-14)25(30)32-18-7-5-4-6-8-18/h9-13,18,22,27H,4-8H2,1-3H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC4CCCCC4)C"}, {"compound_id": 3214509, "pref_name": "BENZENESULFONAMIDE, P-ACETYL- (6CI,7CI,8CI)", "inchikey": "CSATVXJBGFVJES-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3,(H2,9,11,12)", "smiles": "CC(=O)c1ccc(cc1)S(=O)(=O)N"}, {"compound_id": 3426573, "pref_name": "ACETIC ACID 3-(6-DIMETHYLAMINO-PURIN-9-YLMETHYL)-PHENYL ESTER ", "inchikey": "ACUDNTHMBFTZNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N5O2/c1-11(22)23-13-6-4-5-12(7-13)8-21-10-19-14-15(20(2)3)17-9-18-16(14)21/h4-7,9-10H,8H2,1-3H3", "smiles": "CN(C)c1ncnc2c1ncn2Cc3cccc(OC(=O)C)c3"}, {"compound_id": 3210272, "pref_name": "3-ETHYL-O-XYLENE", "inchikey": "QUBBAXISAHIDNM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14/c1-4-10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3", "smiles": "C=1C=C(C(=C(C1)CC)C)C"}, {"compound_id": 3452734, "pref_name": "3-(4-(6-PHENOXYHEXYL)PIPERAZIN-1-YL)PROPAN-1-AMINE HYDROCHLORIDE", "inchikey": "QKMOTFACRGIKHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33N3O.ClH/c20-11-8-13-22-16-14-21(15-17-22)12-6-1-2-7-18-23-19-9-4-3-5-10-19;/h3-5,9-10H,1-2,6-8,11-18,20H2;1H", "smiles": "Cl.NCCCN1CCN(CCCCCCOc2ccccc2)CC1"}, {"compound_id": 3441232, "pref_name": "ETHYL 5-(3-(3-CHLOROPHENYL)THIOUREIDO)-1H-PYRAZOLE-4-CARBOXYLATE", "inchikey": "KJTLEPRLKGMOCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN4O2S/c1-2-20-12(19)10-7-15-18-11(10)17-13(21)16-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H3,15,16,17,18,21)", "smiles": "CCOC(=O)c1cn[nH]c1NC(=S)Nc2cccc(Cl)c2"}, {"compound_id": 3439852, "pref_name": "4,5-DI-PHENYL-2-[4-(3-METHYLPIPERIDINO)-2-BUTYNYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "SICDEVVHDDYYDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N4O/c1-20-11-10-17-26(19-20)16-8-9-18-27-24(29)28(22-14-6-3-7-15-22)23(25-27)21-12-4-2-5-13-21/h2-7,12-15,20H,10-11,16-19H2,1H3", "smiles": "CC1CCCN(CC#CCN2N=C(N(C2=O)c3ccccc3)c4ccccc4)C1"}, {"compound_id": 3237403, "pref_name": "C.I. SOLVENT RED 2", "inchikey": "PYFMJAMMVDSYFT-VHEBQXMUSA-N", "inchi": "InChI=1S/C17H14N2O/c1-12-6-2-5-9-15(12)18-19-16-10-11-17(20)14-8-4-3-7-13(14)16/h2-11,18H,1H3/b19-16+", "smiles": "Cc1ccccc1N/N=C/1C=CC(=O)c2ccccc12"}, {"compound_id": 3229257, "pref_name": "2-CYCLOPENTEN-1-ONE, 2,3,4-TRIMETHYL-", "inchikey": "QJQNTXCURBPBOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O/c1-5-4-8(9)7(3)6(5)2/h5H,4H2,1-3H3", "smiles": "CC1CC(=O)C(=C1C)C"}, {"compound_id": 3208007, "pref_name": "ETHYL ACETOACETATE", "inchikey": "XYIBRDXRRQCHLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3", "smiles": "CCOC(=O)CC(C)=O"}, {"compound_id": 3437275, "pref_name": "3-(5-CHLORO-2-OXOINDOLIN-3-YLIDENEAMINO)-2-(2-HYDROXYPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "HEGOKKPPXNZBLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClN3O3S/c18-9-5-6-12-11(7-9)15(16(24)19-12)20-21-14(23)8-25-17(21)10-3-1-2-4-13(10)22/h1-7,17,22H,8H2,(H,19,20,24)", "smiles": "Oc1ccccc1C2SCC(=O)N2\\N=C\\3/C(=O)Nc4ccc(Cl)cc34"}, {"compound_id": 3253755, "pref_name": "DISODIUM 4-[(O-ARSONOPHENYL)AZO]-3-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "DCSRPHQBFSYJNN-UHFFFAOYSA-L", "inchi": "InChI=1/C16H13AsN2O10S2.2Na/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23;;/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O[As](O)(=O)c3ccccc3N=Nc1c2ccc(cc2cc(c1O)S([O-])(=O)=O)S([O-])(=O)=O"}, {"compound_id": 3428808, "pref_name": "1,1,1-TRIFLUORO-3-(HEXYLSULFONYL)PROPAN-2-ONE ", "inchikey": "MAGOHNFKWBKUKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15F3O3S/c1-2-3-4-5-6-16(14,15)7-8(13)9(10,11)12/h2-7H2,1H3", "smiles": "CCCCCCS(=O)(=O)CC(=O)C(F)(F)F"}, {"compound_id": 3445260, "pref_name": "2-(2-(4-HYDROXYPHENYL)-2-OXOETHYL)-2,3-DIHYDRO-BENZOIMIDAZOLE-1,3(2H)-DICARBOXYLIC ACID DIETHYL ESTER", "inchikey": "ALKQHLYBHJJLEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O6/c1-3-28-20(26)22-16-7-5-6-8-17(16)23(21(27)29-4-2)19(22)13-18(25)14-9-11-15(24)12-10-14/h5-12,19,24H,3-4,13H2,1-2H3", "smiles": "CCOC(=O)N1C(CC(=O)c2ccc(O)cc2)N(C(=O)OCC)c3ccccc13"}, {"compound_id": 2124732, "pref_name": "NANDROLONE DECANOATE", "inchikey": "JKWKMORAXJQQSR-MOPIKTETSA-N", "inchi": "InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1", "smiles": "CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C"}, {"compound_id": 2124697, "pref_name": "MOLINDONE HYDROCHLORIDE", "inchikey": "GQWNECFJGBQMBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O2.ClH/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18;/h12,17H,3-10H2,1-2H3;1H", "smiles": "CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl"}, {"compound_id": 3214133, "pref_name": "4-AMINO-6-[(6-AMINO-2-HYDROXY-4-SULPHO-1-NAPHTHYL)AZO]-5-HYDROXYNAPHTHALENE-1,3-DISULPHONIC ACID", "inchikey": "DTCBDSOJBSDRPZ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H16N4O11S3/c21-8-1-2-9-11(5-8)14(36(27,28)29)6-13(25)19(9)24-23-12-4-3-10-15(37(30,31)32)7-16(38(33,34)35)18(22)17(10)20(12)26/h1-7,25-26H,21-22H2,(H,27,28,29)(H,30,31,32)(H,33,34,35)", "smiles": "O=S(=O)(O)C1=CC(=C2C=CC(N=NC3=C(O)C=C(C4=CC(N)=CC=C34)S(=O)(=O)O)=C(O)C2=C1N)S(=O)(=O)O"}, {"compound_id": 3197920, "pref_name": "4,4'-THIODIANILINE", "inchikey": "ICNFHJVPAJKPHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2", "smiles": "NC1=CC=C(SC2=CC=C(N)C=C2)C=C1"}, {"compound_id": 3249316, "pref_name": "TOLUENE-2,4,6-TRIYL TRIISOCYANATE", "inchikey": "PFUKECZPRROVOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5N3O3/c1-7-9(12-5-15)2-8(11-4-14)3-10(7)13-6-16/h2-3H,1H3", "smiles": "Cc1c(cc(cc1N=C=O)N=C=O)N=C=O"}, {"compound_id": 3214268, "pref_name": "(\u00b1)-2,3-DIHYDRO-1H-PYRROLE-2-CARBOXYLIC ACID", "inchikey": "OMGHIGVFLOPEHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)", "smiles": "OC(=O)C1NCC=C1"}, {"compound_id": 3198955, "pref_name": "N-[2-[(2-CYANO-4,6-DINITROPHENYL)DIAZENYL]-5-(DIPROPYLAMINO)PHENYL]PROPANAMIDE", "inchikey": "NWYOTHZBYSKPSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N7O5/c1-4-9-27(10-5-2)16-7-8-18(19(12-16)24-21(30)6-3)25-26-22-15(14-23)11-17(28(31)32)13-20(22)29(33)34/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,24,30)", "smiles": "CCCN(CCC)c1ccc(N=Nc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C#N)c(NC(=O)CC)c1"}, {"compound_id": 3218640, "pref_name": "6-A-FLUORO-17-A,21-DIHYDROXY-16-A-METHYLPREGN-4-ENE-3,20-DIONE", "inchikey": "OWHJNSYSENMCSN-QPUULIFRSA-N", "inchi": "InChI=1/C22H31FO4/c1-12-8-16-14-10-18(23)17-9-13(25)4-6-20(17,2)15(14)5-7-21(16,3)22(12,27)19(26)11-24/h9,12,14-16,18,24,27H,4-8,10-11H2,1-3H3", "smiles": "O=C1C=C2C(F)CC3C(CCC4(C)C3CC(C)C4(O)C(=O)CO)C2(C)CC1"}, {"compound_id": 3257442, "pref_name": "3,6-PYRIDAZINEDIONE, 1,2-DIHYDRO-1-METHYL- (8CI)(9CI)", "inchikey": "UAECOHJYXUJDOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2/c1-7-5(9)3-2-4(8)6-7/h2-3H,1H3,(H,6,8)", "smiles": "CN1C(=O)C=CC(=O)N1"}, {"compound_id": 3450950, "pref_name": "1-(3-(TRIFLUOROMETHYL)PHENOXY)BUTAN-2-YL 4-CHLOROBENZYLCARBAMATE", "inchikey": "BGDHNSGPGZOUOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19ClF3NO3/c1-2-16(12-26-17-5-3-4-14(10-17)19(21,22)23)27-18(25)24-11-13-6-8-15(20)9-7-13/h3-10,16H,2,11-12H2,1H3,(H,24,25)", "smiles": "CCC(COc1cccc(c1)C(F)(F)F)OC(=O)NCc2ccc(Cl)cc2"}, {"compound_id": 3435597, "pref_name": "(E)-2-(2-((3-(4-CHLOROPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "PZBPMNXGCVXRMN-LHLOQNFPSA-N", "inchi": "InChI=1S/C22H23ClN4O3/c1-14-19(15-9-11-17(23)12-10-15)25-27(3)22(14)30-13-16-7-5-6-8-18(16)20(26-29-4)21(28)24-2/h5-12H,13H2,1-4H3,(H,24,28)/b26-20+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(C)c(nn2C)c3ccc(Cl)cc3"}, {"compound_id": 3257441, "pref_name": "BENZENE, 1-IODO-2-METHYL-", "inchikey": "RINOYHWVBUKAQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3", "smiles": "Cc1c(I)cccc1"}, {"compound_id": 3211546, "pref_name": "SODIUM HYDROGEN-5-SULPHOISOPHTHALATE", "inchikey": "YXTFRJVQOWZDPP-UHFFFAOYSA-M", "smiles": "[Na+].OC(=O)c1cc(cc(c1)S([O-])(=O)=O)C(O)=O"}, {"compound_id": 3246766, "pref_name": "OO-TERT-BUTYL MONOPEROXYMALEATE", "inchikey": "RQHGZNBWBKINOY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O5/c1-8(2,3)13-12-7(11)5-4-6(9)10/h4-5H,1-3H3,(H,9,10)", "smiles": "O=C(O)C=CC(=O)OOC(C)(C)C"}, {"compound_id": 3220485, "pref_name": "3-PYRIDINECARBOXALDEHYDE", "inchikey": "QJZUKDFHGGYHMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H", "smiles": "O=Cc1cccnc1"}, {"compound_id": 3245490, "pref_name": "1-[[[3-[[(AZIRIDIN-1-YLCARBONYL)AMINO]METHYL]-3,5,5-TRIMETHYLCYCLOHEXYL]AMINO]CARBONYL]AZIRIDINE", "inchikey": "FLHDPLTVNAMNOE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H28N4O2/c1-15(2)8-12(18-14(22)20-6-7-20)9-16(3,10-15)11-17-13(21)19-4-5-19/h12H,4-11H2,1-3H3,(H,17,21)(H,18,22)", "smiles": "O=C(NCC1(C)CC(NC(=O)N2CC2)CC(C)(C)C1)N3CC3"}, {"compound_id": 3212264, "pref_name": "BENZYLCARBONYLGLYCYLOXY-L-ALANINE", "inchikey": "PHOHVZFZYPEPLL-VIFPVBQESA-N", "inchi": "InChI=1/C13H16N2O5/c1-9(13(18)19)15-20-12(17)8-14-11(16)7-10-5-3-2-4-6-10/h2-6,9,15H,7-8H2,1H3,(H,14,16)(H,18,19)", "smiles": "O=C(O)C(NOC(=O)CNC(=O)CC=1C=CC=CC1)C"}, {"compound_id": 3435588, "pref_name": "(E)-2-(2-((3-(4-ETHOXYPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "ZAYIYNJBEIXHMJ-HPNDGRJYSA-N", "inchi": "InChI=1S/C24H28N4O4/c1-6-31-19-13-11-17(12-14-19)21-16(2)24(28(4)26-21)32-15-18-9-7-8-10-20(18)22(27-30-5)23(29)25-3/h7-14H,6,15H2,1-5H3,(H,25,29)/b27-22+", "smiles": "CCOc1ccc(cc1)c2nn(C)c(OCc3ccccc3\\C(=N/OC)\\C(=O)NC)c2C"}, {"compound_id": 3260476, "pref_name": "DIDECYL HYDROGEN PHOSPHATE", "inchikey": "QHAUASBJFFBWMY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H43O4P/c1-3-5-7-9-11-13-15-17-19-23-25(21,22)24-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3,(H,21,22)", "smiles": "O=P(O)(OCCCCCCCCCC)OCCCCCCCCCC"}, {"compound_id": 3241885, "pref_name": "2-DODECYL-3-HYDROXY-1,4-NAPHTHOQUINONE", "inchikey": "PGNNCKRULFMGMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,19H,2-11,16H2,1H3", "smiles": "O=C2c1ccccc1C(=O)C(O)=C2CCCCCCCCCCCC"}, {"compound_id": 3426753, "pref_name": "5-HYDROXYFLAVONE", "inchikey": "IYBLVRRCNVHZQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H", "smiles": "Oc1cccc2OC(=CC(=O)c12)c3ccccc3"}, {"compound_id": 3215897, "pref_name": "UREA, N-(3-ISOCYANATOMETHYLPHENYL)-N'-[[[4-[[[(3-ISOCYANATOMETHYLPHENYL)AMINO]CARBONYL]AMINO]PHENYL]METHYL]PHENYL]-", "inchikey": "XLFQDVBEZHKQDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H26N6O4/c38-20-32-18-23-5-3-8-27(16-23)35-30(40)34-26-13-11-22(12-14-26)15-25-7-1-2-10-29(25)37-31(41)36-28-9-4-6-24(17-28)19-33-21-39/h1-14,16-17H,15,18-19H2,(H2,34,35,40)(H2,36,37,41)", "smiles": "O=C=NCc1cc(NC(=O)Nc2ccc(Cc3ccccc3NC(=O)Nc3cccc(CN=C=O)c3)cc2)ccc1"}, {"compound_id": 3433557, "pref_name": "3-(P-TOLYLIMINO)-4-THIA-1,2,9-TRIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "SBIVIJAGTRTIAS-LVWGJNHUSA-N", "inchi": "InChI=1S/C23H34N4OS/c1-19-12-14-20(15-13-19)25-22-26-27-23(29-22)16-9-7-5-3-2-4-6-8-11-21(28)24-18-10-17-23/h12-15H,2-11,16-18H2,1H3,(H,24,28)/b25-22-", "smiles": "Cc1ccc(cc1)\\N=C\\2/SC3(CCCCCCCCCCC(=O)NCCC3)N=N2"}, {"compound_id": 3450454, "pref_name": "((2S,3R)-3-(4-AMINOPHENYL)OXIRAN-2-YL)(BIPHENYL-4-YL)METHANONE", "inchikey": "UXXLTEALIGHBAP-NHCUHLMSSA-N", "inchi": "InChI=1S/C21H17NO2/c22-18-12-10-17(11-13-18)20-21(24-20)19(23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,20-21H,22H2/t20-,21-/m1/s1", "smiles": "Nc1ccc(cc1)[C@H]2O[C@@H]2C(=O)c3ccc(cc3)c4ccccc4"}, {"compound_id": 3229175, "pref_name": "9-OCTADECENOIC ACID (9Z)-, DODECYL ESTER", "inchikey": "OXPCWUWUWIWSGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h16-17H,3-15,18-29H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3210966, "pref_name": "METHYL CITRONELLATE", "inchikey": "ZFLPOPCZMXGUOJ-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3/t10-/m1/s1", "smiles": "COC(=O)CC(C)CCC=C(C)C"}, {"compound_id": 3233603, "pref_name": "BREVETOXIN C", "inchikey": "LLWZTLRNRYPFBO-MDNNOPBSSA-N", "inchi": "InChI=1/C49H69ClO14/c1-24-13-30-35(21-47(5)37(57-30)19-34-44(63-47)25(2)14-42(53)59-34)56-29-10-12-46(4)38(60-43(24)29)20-39-48(6,64-46)22-41-45(3,62-39)11-8-9-28-31(58-41)17-33-32(55-28)18-40-49(7,61-33)36(52)16-27(54-40)15-26(51)23-50/h8-9,14,24,27-41,43-44,52H,10-13,15-23H2,1-7H3/b9-8-/t24-,27-,28-,29+,30+,31+,32+,33-,34+,35-,36+,37-,38+,39-,40-,41-,43-,44-,45+,46-,47+,48+,49+/s2", "smiles": "[H][C@]12C[C@@]3([H])O[C@H](CC(=O)CCl)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)CC=C/[C@@]1([H])O2"}, {"compound_id": 3227634, "pref_name": "C8-SPC", "inchikey": "RPNJYFZZXFVGOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O5S/c1-11(5-3-2-4-6-14(15)16)12-7-9-13(10-8-12)20(17,18)19/h7-11H,2-6H2,1H3,(H,15,16)(H,17,18,19)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCCCC(=O)O)C"}, {"compound_id": 3219879, "pref_name": "3-((AMINOACETYL)AMINO)-5-(((2-HYDROXYETHYL)AMINO)CARBONYL)-2,4,6-TRIIODOBENZOIC ACID", "inchikey": "PDXKTSSZEZWKPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12I3N3O5/c13-7-5(11(21)17-1-2-19)8(14)10(18-4(20)3-16)9(15)6(7)12(22)23/h19H,1-3,16H2,(H,17,21)(H,18,20)(H,22,23)", "smiles": "NCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I"}, {"compound_id": 2128249, "pref_name": "SOLIFENACIN", "inchikey": "FBOUYBDGKBSUES-VXKWHMMOSA-N", "inchi": "InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1", "smiles": "O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1"}, {"compound_id": 3243913, "pref_name": "C.I. PIGMENT RED 2", "inchikey": "VCYBIENCKPXWDZ-SGWCAAJKSA-N", "inchi": "InChI=1S/C23H15Cl2N3O2/c24-15-10-11-19(25)20(13-15)27-28-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)26-16-7-2-1-3-8-16/h1-13,27H,(H,26,30)/b28-21+", "smiles": "Clc1ccc(Cl)c(NN=C2C(=O)C(=Cc3ccccc23)C(=O)Nc2ccccc2)c1"}, {"compound_id": 3260128, "pref_name": "5,6,7,8-TETRAHYDRO-1-NAPHTHYL METHYLCARBAMATE", "inchikey": "FDHRBCMXYSGNPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h4,6,8H,2-3,5,7H2,1H3,(H,13,14)", "smiles": "CNC(=O)OC1=CC=CC2=C1CCCC2;CNC(=O)Oc1cccc2CCCCc12"}, {"compound_id": 3204862, "pref_name": "5-HYDROXY-IMIDACLOPRID", "inchikey": "MATMQDMQFSFQHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClN5O3/c10-7-2-1-6(3-11-7)5-14-8(16)4-12-9(14)13-15(17)18/h1-3,8,16H,4-5H2,(H,12,13)", "smiles": "c1cc(Cl)ncc1CN1C(CN=C1NN(=O)=O)O"}, {"compound_id": 3450792, "pref_name": "4-CHLORO-1-(2,4-DICHLORO-5-(PROP-2-YNYLOXY)PHENYL)-3,5-DIMETHYL-1H-PYRAZOLE", "inchikey": "SQQSEAAIRBSLPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl3N2O/c1-4-5-20-13-7-12(10(15)6-11(13)16)19-9(3)14(17)8(2)18-19/h1,6-7H,5H2,2-3H3", "smiles": "Cc1nn(c(C)c1Cl)c2cc(OCC#C)c(Cl)cc2Cl"}, {"compound_id": 3213662, "pref_name": "2-CYCLODODECYL PROPANOIC ACID ETHYLESTER", "inchikey": "RKTCKIMSXQWLTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O2/c1-3-19-17(18)15(2)16-13-11-9-7-5-4-6-8-10-12-14-16/h15-16H,3-14H2,1-2H3", "smiles": "CCOC(=O)C(C)C1CCCCCCCCCCC1"}, {"compound_id": 3437042, "pref_name": "7H-3-ETHYL-7-ETHOXY-6-(4-BROMOPHENYL)-S-TRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "YXAWLEYRVASZKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15BrN4OS/c1-3-11-16-17-14-19(11)18-12(13(21-14)20-4-2)9-5-7-10(15)8-6-9/h5-8,13H,3-4H2,1-2H3", "smiles": "CCOC1Sc2nnc(CC)n2N=C1c3ccc(Br)cc3"}, {"compound_id": 3460483, "pref_name": "N1,N2-BIS-[4-(PERHYDRO-1-AZAPINYL)-2-BUTYNYL]PHTHALAMIDE", "inchikey": "RZZPTMYNNSQFKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H42N4O2/c35-29(31-19-9-15-25-33-21-11-3-1-4-12-22-33)27-17-7-8-18-28(27)30(36)32-20-10-16-26-34-23-13-5-2-6-14-24-34/h7-8,17-18H,1-6,11-14,19-26H2,(H,31,35)(H,32,36)", "smiles": "O=C(NCC#CCN1CCCCCCC1)c2ccccc2C(=O)NCC#CCN3CCCCCCC3"}, {"compound_id": 3206983, "pref_name": "4-BIPHENYLMETHANOL", "inchikey": "AXCHZLOJGKSWLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10H2", "smiles": "OCc1ccc(cc1)c1ccccc1"}, {"compound_id": 3426763, "pref_name": "5,6-DIPHENYL-2,3-DIHYDRO-IMIDAZO[2,1-B]THIAZOLE ", "inchikey": "LPJBOYDHVYYELT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2S/c1-3-7-13(8-4-1)15-16(14-9-5-2-6-10-14)19-11-12-20-17(19)18-15/h1-10H,11-12H2", "smiles": "C1Cn2c(S1)nc(c3ccccc3)c2c4ccccc4"}, {"compound_id": 3240061, "pref_name": "PROPANETHIAL S-OXIDE", "inchikey": "BAZSXBOAXJLRNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3", "smiles": "CCC=S=O"}, {"compound_id": 3453187, "pref_name": "BROMOBUTYL-3BETA-HYDROXY-URS-12-EN-28-OATE", "inchikey": "DTZXBIGGPYQUGQ-GVKTZWNSSA-N", "inchi": "InChI=1S/C34H55BrO3/c1-22-12-17-34(29(37)38-21-9-8-20-35)19-18-32(6)24(28(34)23(22)2)10-11-26-31(5)15-14-27(36)30(3,4)25(31)13-16-33(26,32)7/h10,22-23,25-28,36H,8-9,11-21H2,1-7H3/t22-,23+,25+,26-,27+,28+,31+,32-,33-,34+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCCCCBr"}, {"compound_id": 3193602, "pref_name": "ETHANONE, 1-(5,6,7,8-TETRAHYDRO-3,5,5,8,8-PENTAMETHYL-2-NAPHTHALENYL)-", "inchikey": "QZADYGNSQCABPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O/c1-11-9-14-15(10-13(11)12(2)18)17(5,6)8-7-16(14,3)4/h9-10H,7-8H2,1-6H3", "smiles": "CC(=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C"}, {"compound_id": 3227664, "pref_name": "BENZO[C]FLUORENE", "inchikey": "FRIJWEQBTIZQMD-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)17(14)15/h1-10H,11H2", "smiles": "C=1C=CC2=C(C1)C=CC3=C2C=4C=CC=CC4C3"}, {"compound_id": 3215839, "pref_name": "4,6-DIAMINORESORCINOL DIHYDROCHLORIDE", "inchikey": "DPYROBMRMXHROQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2", "smiles": "Nc1cc(N)c(O)cc1O"}, {"compound_id": 3209737, "pref_name": "METHYLSTANNANE", "inchikey": "HOPFDHGWBPPFHV-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3.Sn.3H/h1H3;;;;", "smiles": "C[SnH3]"}, {"compound_id": 3428240, "pref_name": "GLYCINEBETAINE", "inchikey": "KWIUHFFTVRNATP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3", "smiles": "C[N+](C)(C)CC(=O)[O-]"}, {"compound_id": 3256871, "pref_name": "2,3,4-TRIBROMOTHIOPHENE", "inchikey": "ZDXQFDMBZUQHOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HBr3S/c5-2-1-8-4(7)3(2)6/h1H", "smiles": "Brc1c(Br)c(Br)cs1"}, {"compound_id": 3249233, "pref_name": "(+/-)-ALMINOPROFEN", "inchikey": "FPHLBGOJWPEVME-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)", "smiles": "CC(C1=CC=C(C=C1)NCC(=C)C)C(=O)O"}, {"compound_id": 3217735, "pref_name": "BIS[2-(ACETOXY)ETHYL]BENZYLDODECYLAMMONIUM CHLORIDE", "inchikey": "XBEANSGDACVEFX-UHFFFAOYSA-M", "inchi": "InChI=1/C27H46NO4.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-28(20-22-31-25(2)29,21-23-32-26(3)30)24-27-17-14-13-15-18-27;/h13-15,17-18H,4-12,16,19-24H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](CC=1C=CC=CC1)(CCOC(=O)C)CCCCCCCCCCCC)C"}, {"compound_id": 3453089, "pref_name": "5-CHLORO-3-(2-(2-(P-TOLYLOXYMETHYL)PHENYL)THIAZOL-4-YL)THIOPHENE-2-SULFONAMIDE", "inchikey": "SDTSGHPMZRTROB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17ClN2O3S3/c1-13-6-8-15(9-7-13)27-11-14-4-2-3-5-16(14)20-24-18(12-28-20)17-10-19(22)29-21(17)30(23,25)26/h2-10,12H,11H2,1H3,(H2,23,25,26)", "smiles": "Cc1ccc(OCc2ccccc2c3nc(cs3)c4cc(Cl)sc4S(=O)(=O)N)cc1"}, {"compound_id": 3207746, "pref_name": "(+)-ANTIBIOTIC K 252A", "inchikey": "KOZFSFOOLUUIGY-SOLYNIJKSA-N", "inchi": "InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1", "smiles": "C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O"}, {"compound_id": 3199232, "pref_name": "ETHYL N-ACETYL-L-TRYPTOPHANATE", "inchikey": "KQGQONPKSKUHHT-AWEZNQCLSA-N", "inchi": "InChI=1/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)", "smiles": "O=C(OCC)C(NC(=O)C)CC1=CNC=2C=CC=CC21"}, {"compound_id": 3441805, "pref_name": "(S)-2-(2-((S)-2-ACETAMIDO-3-PHENYLPROPANAMIDO)ACETAMIDO)-3-METHYLBUTANOIC ACID", "inchikey": "NPXGFQLFZNMQJW-HOCLYGCPSA-N", "inchi": "InChI=1S/C18H25N3O5/c1-11(2)16(18(25)26)21-15(23)10-19-17(24)14(20-12(3)22)9-13-7-5-4-6-8-13/h4-8,11,14,16H,9-10H2,1-3H3,(H,19,24)(H,20,22)(H,21,23)(H,25,26)/t14-,16-/m0/s1", "smiles": "CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C)C(=O)O"}, {"compound_id": 3211108, "pref_name": "5-BROMO-4-CHLOROINDOL-3-YL-\u00df-D-GALACTOPYRANOSIDE", "inchikey": "VFKCDXJDSDJFQU-AEOCFKNESA-N", "inchi": "InChI=1/C14H14BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-13-12(20)11(19)8(4-18)23-14(13)21/h1-3,8,11-14,17-20H,4H2/q-1", "smiles": "[O-]C1OC(CO)C(O)C(O)C1OC2=CNC=3C=CC(Br)=C(Cl)C23"}, {"compound_id": 3438830, "pref_name": "N-(4-AMINOBUTYL)-5-OXO-2,4,5,6-TETRAHYDRO-1H-THIOPYRANO[3,4-C]QUINOLINE-9-CARBOXAMIDE", "inchikey": "MXUPFHQBLHCIJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21N3O2S/c18-6-1-2-7-19-16(21)11-3-4-15-13(9-11)12-5-8-23-10-14(12)17(22)20-15/h3-4,9H,1-2,5-8,10,18H2,(H,19,21)(H,20,22)", "smiles": "NCCCCNC(=O)c1ccc2NC(=O)C3=C(CCSC3)c2c1"}, {"compound_id": 3209221, "pref_name": "2-HYDROXYESTRONE", "inchikey": "SWINWPBPEKHUOD-JPVZDGGYSA-N", "inchi": "InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1", "smiles": "C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CCC2=O)O)O"}, {"compound_id": 3193438, "pref_name": "AMINES, C18 SATURATED 22 EO", "inchikey": "UABYRAWBZBRQFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C62H127NO22/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-64-21-23-66-25-27-68-29-31-70-33-35-72-37-39-74-41-43-76-45-47-78-49-51-80-53-55-82-57-59-84-61-62-85-60-58-83-56-54-81-52-50-79-48-46-77-44-42-75-40-38-73-36-34-71-32-30-69-28-26-67-24-22-65-20-18-63/h2-63H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3430090, "pref_name": "2-ISOPROPYL-5-METHYLCYCLOHEXYL PROPIONATE", "inchikey": "PELLUIPPBKHUAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3", "smiles": "CCC(=O)OC1CC(C)CCC1C(C)C"}, {"compound_id": 3227405, "pref_name": "4,7,7-TRIMETHYL-3-OXOBICYCLO[2.2.1]HEPTANE-2-SULPHONIC ACID", "inchikey": "LKTRVKICUSKZGA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O4S/c1-9(2)6-4-5-10(9,3)8(11)7(6)15(12,13)14/h6-7H,4-5H2,1-3H3,(H,12,13,14)", "smiles": "CC1(C)C2CCC1(C)C(=O)C2S(=O)(=O)O"}, {"compound_id": 3237582, "pref_name": "1,3-PENTADIENE, 4-METHYL-", "inchikey": "CJSBUWDGPXGFGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,1H2,2-3H3", "smiles": "CC(=CC=C)C"}, {"compound_id": 3255608, "pref_name": "HEXYL 2-(2,4,5-TRICHLOROPHENOXY)PROPIONATE", "inchikey": "PGUMMMGEOGCDCG-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19Cl3O3/c1-3-4-5-6-7-20-15(19)10(2)21-14-9-12(17)11(16)8-13(14)18/h8-10H,3-7H2,1-2H3", "smiles": "O=C(OCCCCCC)C(OC1=CC(Cl)=C(Cl)C=C1Cl)C"}, {"compound_id": 3250718, "pref_name": "3,6-DIMETHYLOCT-6-EN-4-YN-3-OL", "inchikey": "XYRKRLCDCBKVGW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-5-9(3)7-8-10(4,11)6-2/h5,11H,6H2,1-4H3", "smiles": "OC(C#CC(=CC)C)(C)CC"}, {"compound_id": 3428051, "pref_name": "[4-(2-HYDROXY-PHENYLCARBAMOYL)-BENZYL]-CARBAMIC ACID PYRIDIN-3-YLMETHYL ESTER ", "inchikey": "UBDYONSSQMDKGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O4/c25-19-6-2-1-5-18(19)24-20(26)17-9-7-15(8-10-17)13-23-21(27)28-14-16-4-3-11-22-12-16/h1-12,25H,13-14H2,(H,23,27)(H,24,26)", "smiles": "Oc1ccccc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2"}, {"compound_id": 3258447, "pref_name": "2-METHYLNONAN-1-OL", "inchikey": "BEGNRPGEHZBNKK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-3-4-5-6-7-8-10(2)9-11/h10-11H,3-9H2,1-2H3", "smiles": "OCC(C)CCCCCCC"}, {"compound_id": 3239608, "pref_name": "2-METHYLOCTYL METHACRYLATE", "inchikey": "MBKJMZOZZHUVLO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-5-6-7-8-9-12(4)10-15-13(14)11(2)3/h12H,2,5-10H2,1,3-4H3", "smiles": "O=C(OCC(C)CCCCCC)C(=C)C"}, {"compound_id": 3430208, "pref_name": "1-(1-(4-BROMOPHENYL)ETHYLIDENE)THIOSEMICARBAZIDE ", "inchikey": "OKNJXRBJRXAECS-SDQBBNPISA-N", "inchi": "InChI=1S/C9H10BrN3S/c1-6(12-13-9(11)14)7-2-4-8(10)5-3-7/h2-5H,1H3,(H3,11,13,14)/b12-6-", "smiles": "C\\C(=N\\NC(=S)N)\\c1ccc(Br)cc1"}, {"compound_id": 3428462, "pref_name": "N-{4-BROMO-3-[3-BUTYL-4-(3-FLUORO-2'-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-PHENYL}-BENZAMIDE ", "inchikey": "HUYZFSOAXSLWIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H37BrFN5O6S/c1-5-6-16-33-41-44(31-22-27(19-20-29(31)38)40-34(45)24-12-8-7-9-13-24)36(47)43(33)23-26-18-17-25(21-30(26)39)28-14-10-11-15-32(28)51(48,49)42-35(46)50-37(2,3)4/h7-15,17-22H,5-6,16,23H2,1-4H3,(H,40,45)(H,42,46)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5ccccc5)ccc4Br"}, {"compound_id": 3227270, "pref_name": "1-(TERT-BUTYLAMINO)-3-{[4-(MORPHOLIN-4-YL)-1,2,5-THIADIAZOL-3-YL]OXY}PROPAN-2-OL (RACEMIC-TIMOLOL)", "inchikey": "BLJRIMJGRPQVNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3", "smiles": "CC(C)(C)NCC(O)COC1=NSN=C1N1CCOCC1"}, {"compound_id": 3432503, "pref_name": "(E)-5,5'-(ETHENE-1,2-DIYL)BIS(BENZENE-1,2,3-TRIOL) ", "inchikey": "ZUIXFZJBOJTTET-OWOJBTEDSA-N", "inchi": "InChI=1S/C14H12O6/c15-9-3-7(4-10(16)13(9)19)1-2-8-5-11(17)14(20)12(18)6-8/h1-6,15-20H/b2-1+", "smiles": "Oc1cc(\\C=C\\c2cc(O)c(O)c(O)c2)cc(O)c1O"}, {"compound_id": 3444234, "pref_name": "4,6-BIS(M-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL 4-ETHOXYPHENYLCARBAMODITHIOATE", "inchikey": "QIHXGLLPDFVIRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N6OS2/c1-4-33-22-13-11-19(12-14-22)29-26(34)35-25-31-23(27-20-9-5-7-17(2)15-20)30-24(32-25)28-21-10-6-8-18(3)16-21/h5-16H,4H2,1-3H3,(H,29,34)(H2,27,28,30,31,32)", "smiles": "CCOc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(Nc4cccc(C)c4)n2)cc1"}, {"compound_id": 3261513, "pref_name": "PROPYLENE DIACETOACETATE", "inchikey": "LJJMDCNKKJRLBW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O6/c1-7(12)4-10(14)16-6-9(3)17-11(15)5-8(2)13/h9H,4-6H2,1-3H3", "smiles": "O=C(OCC(OC(=O)CC(=O)C)C)CC(=O)C"}, {"compound_id": 3258206, "pref_name": "CHOLESTANE-3,7,12,25-TETROL", "inchikey": "NTIXPPFPXLYJCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3", "smiles": "CC(CCCC(C)(C)O)C1CCC2C3C(CC(C12C)O)C1(C)CCC(CC1CC3O)O"}, {"compound_id": 3255915, "pref_name": "(S)-N-(TETRAHYDRO-2,5-DIOXO-3-FURYL)FORMAMIDE", "inchikey": "DFTMVZIUYVECNW-VKHMYHEASA-N", "inchi": "InChI=1/C5H5NO4/c7-2-6-3-1-4(8)10-5(3)9/h2-3H,1H2,(H,6,7)", "smiles": "O=CNC1C(=O)OC(=O)C1"}, {"compound_id": 3456832, "pref_name": "5-(3-CHLORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "BWBHRGFVKFORSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClNO2PS/c1-12-14(15)11-6-9(13-14)7-3-2-4-8(10)5-7/h2-5,9H,6H2,1H3,(H,11,15)", "smiles": "COP1(=S)NCC(O1)c2cccc(Cl)c2"}, {"compound_id": 3226727, "pref_name": "(Z)-N-(2-HYDROXYPROPYL)DOCOS-13-ENAMIDE", "inchikey": "HTWTUPXWDNHQBL-KHPPLWFESA-N", "inchi": "InChI=1/C25H49NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)26-23-24(2)27/h10-11,24,27H,3-9,12-23H2,1-2H3,(H,26,28)", "smiles": "O=C(NCC(O)C)CCCCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3216562, "pref_name": "N-CARBAMOYLMALEAMIC ACID", "inchikey": "GWGLGTKSTGSWGQ-UPHRSURJSA-N", "inchi": "InChI=1/C5H6N2O4/c6-5(11)7-3(8)1-2-4(9)10/h1-2H,(H,9,10)(H3,6,7,8,11)", "smiles": "O=C(O)C=CC(=O)NC(=O)N"}, {"compound_id": 3450254, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3-(METHOXYMETHYL)-5-METHYLBENZOHYDRAZIDE", "inchikey": "NEJGDOAOZLPIRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O3/c1-7-17-8-10-19(11-9-17)21(26)24-25(23(3,4)5)22(27)20-13-16(2)12-18(14-20)15-28-6/h8-14H,7,15H2,1-6H3,(H,24,26)", "smiles": "CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(COC)c2)C(C)(C)C"}, {"compound_id": 3243078, "pref_name": "DISODIUM 6-AMINO-4-HYDROXY-5-[[4-[[(4-METHYL-2-SULPHONATOPHENYL)AMINO]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "BPNBDRFMIGSYRB-UHFFFAOYSA-L", "inchi": "InChI=1/C23H20N4O9S3.2Na/c1-13-2-9-19(21(10-13)39(34,35)36)27-37(29,30)16-6-4-15(5-7-16)25-26-23-18(24)8-3-14-11-17(38(31,32)33)12-20(28)22(14)23;;/h2-12,27-28H,24H2,1H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC3=CC=C(C=C3)S(=O)(=O)NC4=CC=C(C=C4S(=O)(=O)[O-])C)=C1"}, {"compound_id": 3194761, "pref_name": "2H-3,1-BENZOXAZINE-2,4(1H)-DIONE, 6-CHLORO-", "inchikey": "MYQFJMYJVJRSGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)", "smiles": "Clc1cc2c([nH]c(=O)oc2=O)cc1"}, {"compound_id": 3457673, "pref_name": "1-(2,6-BIS(4-FLUOROPHENYL)-3-METHYLPIPERIDIN-4-YLIDENE)-2-(BENZOTHIAZOL-2-YL)HYDRAZINE", "inchikey": "ZSKMKAHFXPTEBP-MWAVMZGNSA-N", "inchi": "InChI=1S/C25H22F2N4S/c1-15-21(30-31-25-29-20-4-2-3-5-23(20)32-25)14-22(16-6-10-18(26)11-7-16)28-24(15)17-8-12-19(27)13-9-17/h2-13,15,22,24,28H,14H2,1H3,(H,29,31)/b30-21+", "smiles": "CC1C(NC(C/C/1=N\\Nc2nc3ccccc3s2)c4ccc(F)cc4)c5ccc(F)cc5"}, {"compound_id": 3220817, "pref_name": "TP_4234", "inchikey": "FEDYXVKODUCKLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H60OP2S5/c1-20-27-13-24(37(27,5)6)16-32(20)42(44,46-34-18-26-15-29(22(34)3)39(26,9)10)48-43(45,33-17-25-14-28(21(33)2)38(25,7)8)47-36-23(4)30-19-31(35(36)41)40(30,11)12/h24-31,35,41H,13-19H2,1-12H3", "smiles": "CC1=C(CC2CC1C2(C)C)SP(=S)(SP(=S)(SC1=C(C)C2CC(C1O)C2(C)C)C1=C(C)C2CC(C1)C2(C)C)C1=C(C)C2CC(C1)C2(C)C"}, {"compound_id": 3200874, "pref_name": "3-IODOBENZOYL GLYUCURONIDE", "inchikey": "IFVFOZXNBDJIJC-XFVPOMSTSA-N", "inchi": "InChI=1S/C13H13IO8/c14-6-3-1-2-5(4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13,15-17H,(H,18,19)/t7-,8-,9+,10-,13?/m0/s1", "smiles": "c1cc(cc(c1)I)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3432012, "pref_name": "S-ETHYL DIPROPYLCARBAMOTHIOATE", "inchikey": "GUVLYNGULCJVDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3", "smiles": "CCCN(CCC)C(=O)SCC"}, {"compound_id": 3438363, "pref_name": "(E)2-AMINO-4-(4-BROMOOPHENYL)-9-(4-FLUOROSTYRYL)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "DIKWFFMAOQJVDP-KGVSQERTSA-N", "inchi": "InChI=1S/C27H17BrFN3O/c28-19-8-4-17(5-9-19)24-22-14-7-18-6-13-21(12-3-16-1-10-20(29)11-2-16)32-25(18)26(22)33-27(31)23(24)15-30/h1-14,24H,31H2/b12-3+", "smiles": "NC1=C(C#N)C(c2ccc(Br)cc2)c3ccc4ccc(\\C=C\\c5ccc(F)cc5)nc4c3O1"}, {"compound_id": 3260069, "pref_name": "PROPYL METHACRYLATE", "inchikey": "NHARPDSAXCBDDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-4-5-9-7(8)6(2)3/h2,4-5H2,1,3H3", "smiles": "CCCOC(=O)C(=C)C"}, {"compound_id": 3205683, "pref_name": "N'-METHYL-N,N-DIPHENYLUREA", "inchikey": "IMFYAZJNDOZIFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,17)", "smiles": "CNC(=O)N(c1ccccc1)c1ccccc1"}, {"compound_id": 3253941, "pref_name": "(2,2-DIMETHOXYETHYL)BENZENE", "inchikey": "WNJSKZBEWNVKGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-11-10(12-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3", "smiles": "COC(Cc1ccccc1)OC"}, {"compound_id": 3458942, "pref_name": "2-(E)-BENZYLIDENE-6-(P-TOLUIDINOMETHY)CYCLOHEXANONE", "inchikey": "NBMIKVASAZRYHX-NBVRZTHBSA-N", "inchi": "InChI=1S/C21H23NO/c1-16-10-12-20(13-11-16)22-15-19-9-5-8-18(21(19)23)14-17-6-3-2-4-7-17/h2-4,6-7,10-14,19,22H,5,8-9,15H2,1H3/b18-14+", "smiles": "Cc1ccc(NCC2CCC\\C(=C/c3ccccc3)\\C2=O)cc1"}, {"compound_id": 3232612, "pref_name": "FLUVOXKETONE", "inchikey": "VYKSRLDHXQURKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3", "smiles": "COCCCCC(=O)C1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3214799, "pref_name": "1-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YL)ETHAN-1-OL", "inchikey": "XCWJBJOPHSVLGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6,10,16H,4H2", "smiles": "OC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1"}, {"compound_id": 3194342, "pref_name": "4-[4-[[2,5-DIMETHOXY-4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "DXCCMFSEQJYYIA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22N4O12S3/c1-12-19(20(25)24(23-12)13-4-6-14(7-5-13)38(28,29)30)22-21-15-10-17(35-3)18(11-16(15)34-2)37(26,27)9-8-36-39(31,32)33/h4-7,10-11,19H,8-9H2,1-3H3,(H,28,29,30)(H,31,32,33)", "smiles": "O=C1N(N=C(C)C1N=NC=2C=C(OC)C(=CC2OC)S(=O)(=O)CCOS(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)O"}, {"compound_id": 3244976, "pref_name": "3-METHYLDECAN-1-AL", "inchikey": "QLWNBLGQVMVTEI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-3-4-5-6-7-8-11(2)9-10-12/h10-11H,3-9H2,1-2H3", "smiles": "O=CCC(C)CCCCCCC"}, {"compound_id": 3442470, "pref_name": "ETHYL 3-(5-(ALLYLOXY)-4-CHLORO-2-FLUOROPHENYL)-7-METHYL-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "KBRRIIDNNONNSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClFN5O4/c1-4-6-28-13-8-12(11(19)7-10(13)18)23-17(26)24-15(20-22-23)14(9(3)21-24)16(25)27-5-2/h4,7-8H,1,5-6H2,2-3H3", "smiles": "CCOC(=O)c1c(C)nn2C(=O)N(N=Nc12)c3cc(OCC=C)c(Cl)cc3F"}, {"compound_id": 3258312, "pref_name": "PROPYL SALICYLATE", "inchikey": "LZFIOSVZIQOVFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3-6,11H,2,7H2,1H3", "smiles": "CCCOC(=O)c1c(O)cccc1"}, {"compound_id": 3207138, "pref_name": "6-METHYL-3-HEPTEN-2-ONE, (3E)-", "inchikey": "RSNMTAYSENLHOW-GQCTYLIASA-N", "inchi": "InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h4,6-7H,5H2,1-3H3/b6-4+", "smiles": "CC(C)C/C=C/C(=O)C"}, {"compound_id": 3233876, "pref_name": "L-SORBOSE", "inchikey": "BJHIKXHVCXFQLS-OTWZMJIISA-N", "inchi": "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2", "smiles": "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO"}, {"compound_id": 3453742, "pref_name": "S-6-CHLORO-5-[4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL]BENZOTHIAZOL-2-YL O-METHYL CARBONOTHIOATE", "inchikey": "LRKBBXIEMHQPDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClF2N4O3S2/c1-5-18-20(12(21)19(5)10(15)16)8-4-7-9(3-6(8)14)24-11(17-7)25-13(22)23-2/h3-4,10H,1-2H3", "smiles": "COC(=O)Sc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(Cl)cc2s1"}, {"compound_id": 3454186, "pref_name": "2-(3-((2,3-DIMETHYLPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "DITLXVVYINAPEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3/c1-13-7-5-10-17(14(13)2)23-12-15-8-6-9-16(11-15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)", "smiles": "CNC(=O)C(OC)c1cccc(COc2cccc(C)c2C)c1"}, {"compound_id": 3212052, "pref_name": "C15 ALCOHOL, 4 EO, 4 PO", "inchikey": "WESPBGJHBBXNHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H72O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-40-28-32(2)42-30-34(4)44-31-35(5)43-29-33(3)41-27-26-39-25-24-38-23-22-37-21-19-36/h32-36H,6-31H2,1-5H3", "smiles": "CCCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCO"}, {"compound_id": 3428296, "pref_name": "2-(4-(DIMETHYLAMINO)BENZYL)NAPHTHALEN-1-OL ", "inchikey": "WAZYOYUZHGPSIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO/c1-20(2)17-11-7-14(8-12-17)13-16-10-9-15-5-3-4-6-18(15)19(16)21/h3-12,21H,13H2,1-2H3", "smiles": "CN(C)c1ccc(Cc2ccc3ccccc3c2O)cc1"}, {"compound_id": 3452496, "pref_name": "TRANS-6-(3,5-DIMETHOXYSTYRYL)-3-PHENYLCOUMARIN", "inchikey": "HDHPWRJPJAOQME-CMDGGOBGSA-N", "inchi": "InChI=1S/C25H20O4/c1-27-21-13-18(14-22(16-21)28-2)9-8-17-10-11-24-20(12-17)15-23(25(26)29-24)19-6-4-3-5-7-19/h3-16H,1-2H3/b9-8+", "smiles": "COc1cc(OC)cc(\\C=C\\c2ccc3OC(=O)C(=Cc3c2)c4ccccc4)c1"}, {"compound_id": 3245222, "pref_name": "N,N'-PHOSPHINICOBIS(OXY-2,1-ETHANEDIYL)BIS(N-ETHYL-PERFLUORO-1-BUTANESULFONAMIDE)", "inchikey": "UNHYIZUGCWLZHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F18N2O8PS2/c1-3-35(46(39,40)15(31,32)11(21,22)9(17,18)13(25,26)27)5-7-43-45(37,38)44-8-6-36(4-2)47(41,42)16(33,34)12(23,24)10(19,20)14(28,29)30/h3-8H2,1-2H3,(H,37,38)", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC)CO[P](=O)(O)OCCN([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC"}, {"compound_id": 3435232, "pref_name": "ISOPROPYL 5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "ZPBYUJBUTHQJQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21Cl2N5O4/c1-11(2)33-22(32)16-10-17(29(28-16)19-15(24)6-5-7-26-19)21(31)27-18-12(3)8-13(23)9-14(18)20(30)25-4/h5-11H,1-4H3,(H,25,30)(H,27,31)", "smiles": "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(nn2c3ncccc3Cl)C(=O)OC(C)C"}, {"compound_id": 3216722, "pref_name": "N-[2-[(2-AMINOETHYL)AMINO]ETHYL]MYRISTAMIDE", "inchikey": "VEARCFDPCWJRGD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)21-17-16-20-15-14-19/h20H,2-17,19H2,1H3,(H,21,22)", "smiles": "O=C(NCCNCCN)CCCCCCCCCCCCC"}, {"compound_id": 3197760, "pref_name": "6-ALLYLGUAICOL", "inchikey": "ZQPSHYPSWNKGNF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-3-5-8-9(11)6-4-7-10(8)12-2/h3-4,6-7,11H,1,5H2,2H3", "smiles": "OC1=CC=CC(OC)=C1CC=C"}, {"compound_id": 3453144, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-METHOXYPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "XLVSOSVKOHWAKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H31ClN4O4/c1-5-39-29(37)26-24(20-14-17-8-6-7-9-21(17)33-27(20)31)25-22(15-30(2,3)16-23(25)36)35(28(26)32)34-18-10-12-19(38-4)13-11-18/h6-14,24,34H,5,15-16,32H2,1-4H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(OC)cc2)C3=C(C1c4cc5ccccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3445766, "pref_name": "5'-AMINO-4-METHOXY-1,1':3',1''-TERPHENYL", "inchikey": "YWOUYKPCDFEWSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17NO/c1-21-19-9-7-15(8-10-19)17-11-16(12-18(20)13-17)14-5-3-2-4-6-14/h2-13H,20H2,1H3", "smiles": "COc1ccc(cc1)c2cc(N)cc(c2)c3ccccc3"}, {"compound_id": 3228822, "pref_name": "4-HEXENENITRILE, 2-ETHENYL-2,5-DIMETHYL-", "inchikey": "LQOKMYRSZCREEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-5-10(4,8-11)7-6-9(2)3/h5-6H,1,7H2,2-4H3", "smiles": "CC(C)=CCC(C)(C=C)C#N"}, {"compound_id": 3457959, "pref_name": "HELIOSIDE C", "inchikey": "QELCQHZMSNOQKE-GCYADNSMSA-N", "inchi": "InChI=1S/C40H54O24/c1-55-23-11-16(3-6-19(23)43)4-7-26(47)62-34-25(15-59-37-31(52)27(48)21(45)13-57-37)61-40(56-9-8-17-2-5-18(42)20(44)10-17)36(64-38-32(53)28(49)22(46)14-58-38)35(34)63-39-33(54)30(51)29(50)24(12-41)60-39/h2-7,10-11,21-22,24-25,27-46,48-54H,8-9,12-15H2,1H3/b7-4+/t21-,22-,24+,25+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40+/m0/s1", "smiles": "COc1cc(\\C=C\\C(=O)O[C@@H]2[C@@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H](OCCc4ccc(O)c(O)c4)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]2O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)ccc1O"}, {"compound_id": 3440420, "pref_name": "(E)-METHYL 2-(2-((2-((E)-3-(3,4-DIMETHOXYPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "HBNSRUMSYNPFGD-GHYOEHOBSA-N", "inchi": "InChI=1S/C29H28O7/c1-32-19-24(29(31)35-4)22-10-6-5-9-21(22)18-36-26-12-8-7-11-23(26)25(30)15-13-20-14-16-27(33-2)28(17-20)34-3/h5-17,19H,18H2,1-4H3/b15-13+,24-19+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccccc2C(=O)\\C=C\\c3ccc(OC)c(OC)c3"}, {"compound_id": 3246880, "pref_name": "(E)-6,10-DIMETHYLUNDECA-5,9-DIEN-2-ONE", "inchikey": "HNZUNIKWNYHEJJ-FMIVXFBMSA-N", "inchi": "InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+", "smiles": "C(C(=CCCC(C)=O)C)CC=C(C)C"}, {"compound_id": 3203185, "pref_name": "2-ETHYL-3-(2-FURYL)ACRYLALDEHYDE", "inchikey": "UCPFCQBLYDXPTR-VURMDHGXSA-N", "inchi": "InChI=1/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3", "smiles": "O=CC(=CC=1OC=CC1)CC"}, {"compound_id": 3441488, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(4-FLUOROPHENYL)-1,3,4-THIADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "OFNKBKPNJKKJLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClFN4O2S/c1-17(2,3)23-16(24)14(18)12(8-20-23)25-9-13-21-22-15(26-13)10-4-6-11(19)7-5-10/h4-8H,9H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2nnc(s2)c3ccc(F)cc3"}, {"compound_id": 3255762, "pref_name": "6-ISOPROPYLBICYCLO[2.2.2]OCTANE-2-CARBALDEHYDE", "inchikey": "HKKOMSBKTRIPJO-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O/c1-8(2)12-6-9-3-4-11(12)10(5-9)7-13/h7-12H,3-6H2,1-2H3", "smiles": "O=CC1CC2CCC1C(C2)C(C)C"}, {"compound_id": 3256766, "pref_name": "CYCLOPROPANE, ETHYL-", "inchikey": "FOTXAJDDGPYIFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10/c1-2-5-3-4-5/h5H,2-4H2,1H3", "smiles": "CCC1CC1"}, {"compound_id": 3255071, "pref_name": "BENZENESULFONAMIDE, 5-AMINO-2-CHLORO-N-(2,4-DIMETHYLPHENYL)-", "inchikey": "SOWYLSRVTBKKJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN2O2S/c1-9-3-6-13(10(2)7-9)17-20(18,19)14-8-11(16)4-5-12(14)15/h3-8,17H,16H2,1-2H3", "smiles": "Cc1cc(C)c(NS(=O)(=O)c2c(Cl)ccc(N)c2)cc1"}, {"compound_id": 3434930, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "REHSLBZPWZVHIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F4IN2O3/c1-19(2,10-30-3)27-18(29)16-12(5-4-6-14(16)25)17(28)26-15-9-11(20(22,23)24)7-8-13(15)21/h4-9H,10H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2cc(ccc2F)C(F)(F)F"}, {"compound_id": 3250241, "pref_name": "PROPANOIC ACID, 2-(1-NAPHTHALENYLOXY)-", "inchikey": "KTAVXDDWEGVLRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c1-9(13(14)15)16-12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,1H3,(H,14,15)", "smiles": "CC(Oc1cccc2ccccc12)C(O)=O"}, {"compound_id": 3221339, "pref_name": "METHYL 6-METHYLERGOLINE-8A-CARBOXYLATE", "inchikey": "OSKZYLPFYNARRX-NJZAAPMLSA-N", "inchi": "InChI=1/C17H20N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-5,8,11,13,15,18H,6-7,9H2,1-2H3", "smiles": "O=C(OC)C1CN(C)C2CC3=CNC4=CC=CC(=C43)C2C1"}, {"compound_id": 3205239, "pref_name": "DISODIUM (ENDO,ENDO)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE", "inchikey": "ZRHKGBGEZJYZAY-RCEHDPCYSA-L", "inchi": "InChI=1/C8H8O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h1-6H,(H,9,10)(H,11,12);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1C2OC(C=C2)C1C(=O)[O-]"}, {"compound_id": 3241486, "pref_name": "4-[5-(4-FLUOROPHENYL)-2-METHYLSULFINYL-1H-IMIDAZOL-4-YL]-1-HYDROXY-N-(1-PHENYLETHYL)PYRIDIN-1-IUM-2-AMINE", "inchikey": "XCXUHCXNRURMFV-UHFFFAOYSA-O", "inchi": "InChI=1S/C23H21FN4O2S/c1-15(16-6-4-3-5-7-16)25-20-14-18(12-13-28(20)29)22-21(26-23(27-22)31(2)30)17-8-10-19(24)11-9-17/h3-15,29H,1-2H3,(H,25,26,27)/p+1", "smiles": "CC(c1ccccc1)Nc1cc(cc[n+]1O)c1c(c2ccc(cc2)F)nc([nH]1)S(=O)C"}, {"compound_id": 3203741, "pref_name": "S-(ACETAMIDOMETHYL)-N-((VINYLOXY)CARBONYL)-L-CYSTEINE", "inchikey": "WVPVRAHPOHEJQZ-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H14N2O5S/c1-3-16-9(15)11-7(8(13)14)4-17-5-10-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,12)(H,11,15)(H,13,14)/t7-/m1/s1", "smiles": "CC(=O)NCSCC(NC(=O)OC=C)C(=O)O"}, {"compound_id": 3216729, "pref_name": "BENZOIC ACID, [(PHENYLMETHYLENE)AMINO]-, METHYL ESTER", "inchikey": "ZCFRWOFFFLZLDU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H13NO2/c1-18-15(17)13-9-5-6-10-14(13)16-11-12-7-3-2-4-8-12/h2-11H,1H3", "smiles": "COC(=O)c2ccccc2N=Cc1ccccc1"}, {"compound_id": 3222216, "pref_name": "INDOLE-6-CARBOXYLIC ACID", "inchikey": "GHTDODSYDCPOCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)", "smiles": "[O-]C(=O)c1ccc2cc[nH]c2c1"}, {"compound_id": 3441464, "pref_name": "1-(2-CHLORO-5-THIAZOMETHYL)-5-(3-ETHOXYCARBONYLPROPYL)-1,3,5-HEXAHYDROTRIAZINE-2-N-NITROIMINE", "inchikey": "QNAQCVFTTPYTRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClN6O4S/c1-2-24-11(21)4-3-5-18-8-16-13(17-20(22)23)19(9-18)7-10-6-15-12(14)25-10/h6H,2-5,7-9H2,1H3,(H,16,17)", "smiles": "CCOC(=O)CCCN1CN\\C(=N/[N+](=O)[O-])\\N(Cc2cnc(Cl)s2)C1"}, {"compound_id": 3432408, "pref_name": "3-((4-FLUOROPHENYLTHIO)METHYL)-N4,N5-BIS(2-METHOXYETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE ", "inchikey": "DQXZRPCWVXMWAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22FN3O5S/c1-25-9-7-20-17(23)15-14(11-28-13-5-3-12(19)4-6-13)22-27-16(15)18(24)21-8-10-26-2/h3-6H,7-11H2,1-2H3,(H,20,23)(H,21,24)", "smiles": "COCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCOC"}, {"compound_id": 3198637, "pref_name": "M 324", "inchikey": "OTENTSLRJHXFAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4O5/c1-21-8-4-7(5-9(22-2)10(8)23-3)6-14(20)11(15)17-13(16)18-12(14)19/h4-5,11,20H,6,15H2,1-3H3,(H3,16,17,18,19)", "smiles": "COc1cc(CC2(O)C(N)NC(N)=NC2=O)cc(OC)c1OC"}, {"compound_id": 3242084, "pref_name": "BENZENEPROPANOIC ACID, .BETA.-OXO-, 4-METHYLPHENYL ESTER", "inchikey": "MWPINOUUZCUQDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O3/c1-12-7-9-14(10-8-12)19-16(18)11-15(17)13-5-3-2-4-6-13/h2-10H,11H2,1H3", "smiles": "Cc1ccc(OC(=O)CC(=O)c2ccccc2)cc1"}, {"compound_id": 3203191, "pref_name": "P-[[2-METHOXY-4-[(2-METHOXYPHENYL)AZO]-5-METHYLPHENYL]AZO]PHENOL", "inchikey": "HCIDJVSSBKXSRX-UHFFFAOYSA-N", "inchi": "InChI=1/C21H20N4O3/c1-14-12-19(25-22-15-8-10-16(26)11-9-15)21(28-3)13-18(14)24-23-17-6-4-5-7-20(17)27-2/h4-13,26H,1-3H3", "smiles": "OC1=CC=C(N=NC2=CC(=C(N=NC=3C=CC=CC3OC)C=C2OC)C)C=C1"}, {"compound_id": 3257946, "pref_name": "4-[2-[4-(BENZOXAZOL-2-YL)PHENYL]VINYL]-N-[1-(HYDROXYAMINO)ETHYLIDENE]BENZAMIDE", "inchikey": "INYMGHUWXJJNQM-VOTSOKGWSA-N", "inchi": "InChI=1/C24H19N3O3/c1-16(27-29)25-23(28)19-12-8-17(9-13-19)6-7-18-10-14-20(15-11-18)24-26-21-4-2-3-5-22(21)30-24/h2-15,29H,1H3,(H,25,27,28)", "smiles": "O=C(N=C(NO)C)C1=CC=C(C=CC2=CC=C(C=C2)C3=NC=4C=CC=CC4O3)C=C1"}, {"compound_id": 3209098, "pref_name": "TRIHEXADECYLALUMINIUM", "inchikey": "NHADXUOUFVKVEB-UHFFFAOYSA-N", "inchi": "InChI=1/3C16H33.Al/c3*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;/h3*1,3-16H2,2H3;/rC48H99Al/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC"}, {"compound_id": 3437006, "pref_name": "3-(4-MORPHOLINOPHENYL)-1-PROPANOYL-5-(2-THIENYL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "PJKSUNQGPFMAGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O2S/c1-2-20(24)23-18(19-4-3-13-26-19)14-17(21-23)15-5-7-16(8-6-15)22-9-11-25-12-10-22/h3-8,13,18H,2,9-12,14H2,1H3", "smiles": "CCC(=O)N1N=C(CC1c2cccs2)c3ccc(cc3)N4CCOCC4"}, {"compound_id": 3216649, "pref_name": "URIDINE 2',3'-DIBENZOATE", "inchikey": "FZFFWKZFQMIXKC-VBSBHUPXSA-N", "inchi": "InChI=1/C23H20N2O8/c26-13-16-18(32-21(28)14-7-3-1-4-8-14)19(33-22(29)15-9-5-2-6-10-15)20(31-16)25-12-11-17(27)24-23(25)30/h1-12,16,18-20,26H,13H2,(H,24,27,30)", "smiles": "O=C(OC1C(OC(CO)C1OC(=O)C=2C=CC=CC2)N3C=CC(=O)NC3=O)C=4C=CC=CC4"}, {"compound_id": 3459517, "pref_name": "4-[(PYRIDINE-3-YLMETHYLIMINO)-METHYL]-PHENYL OCTADECANOATE", "inchikey": "LBKINKYNOXLEAG-INKHBPHZSA-N", "inchi": "InChI=1S/C31H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-31(34)35-30-22-20-28(21-23-30)25-33-27-29-18-17-24-32-26-29/h17-18,20-26H,2-16,19,27H2,1H3/b33-25+", "smiles": "CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(\\C=N\\Cc2cccnc2)cc1"}, {"compound_id": 3426839, "pref_name": "5-(((1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(3-(CARBOXYMETHYL)-3-METHYLPENTANOYLOXY)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)-3-ETHYL-3-METHYL-5-OXOPENTANOIC ACID ", "inchikey": "AYPOMMQBIVYJRS-CKEIDAIISA-N", "inchi": "InChI=1S/C46H76O8/c1-12-41(7,24-35(47)48)26-37(51)53-28-46-21-16-30(29(3)4)39(46)31-14-15-33-43(9)19-18-34(54-38(52)27-42(8,13-2)25-36(49)50)40(5,6)32(43)17-20-45(33,11)44(31,10)22-23-46/h29-34,39H,12-28H2,1-11H3,(H,47,48)(H,49,50)/t30-,31+,32-,33+,34-,39+,41?,42?,43-,44+,45+,46+/m0/s1", "smiles": "CCC(C)(CC(=O)O)CC(=O)OC[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(CC)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2"}, {"compound_id": 3443215, "pref_name": "1-(2,6-DIFLUOROPHENYL)-7-(4-ISOBUTYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "HHLUXMFLPVYZQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25F2N3O3/c1-15(2)13-27-8-10-28(11-9-27)16-6-7-17-21(12-16)29(14-18(23(17)30)24(31)32)22-19(25)4-3-5-20(22)26/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,31,32)", "smiles": "CC(C)CN1CCN(CC1)c2ccc3C(=O)C(=CN(c3c2)c4c(F)cccc4F)C(=O)O"}, {"compound_id": 3244139, "pref_name": "HEXABROMONAPHTHALENE", "inchikey": "BMYPOCOQKIUWNA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H2Br6/c11-4-2-1-3-5(7(4)13)8(14)10(16)9(15)6(3)12/h1-2H", "smiles": "BrC=1C=CC2=C(Br)C(Br)=C(Br)C(Br)=C2C1Br"}, {"compound_id": 3210171, "pref_name": "1H-INDENE-1,3(2H)-DIONE, 2-(AR,4-DIBROMO-3-HYDROXY-2(1H)-QUINOLINYLIDENE)-", "inchikey": "FXYCRHTTXGCOSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H9Br2NO3/c19-10-6-3-7-11-12(10)14(20)18(24)15(21-11)13-16(22)8-4-1-2-5-9(8)17(13)23/h1-7,13,24H", "smiles": "Oc1c(Br)c2c(cccc2Br)nc1C1C(=O)c2ccccc2C1=O"}, {"compound_id": 3434177, "pref_name": "BUTYL 7-AMINO-8-BUTOXYPHENAZINE-1-CARBOXYLATE", "inchikey": "PQETYAHVTUFZLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O3/c1-3-5-10-26-19-13-18-17(12-15(19)22)23-16-9-7-8-14(20(16)24-18)21(25)27-11-6-4-2/h7-9,12-13H,3-6,10-11,22H2,1-2H3", "smiles": "CCCCOC(=O)c1cccc2nc3cc(N)c(OCCCC)cc3nc12"}, {"compound_id": 3212640, "pref_name": "ACETONITRILE, [[(4-METHYLPHENYL)SULFONYL]OXY]-", "inchikey": "PFXOLUYGXYEFOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,7H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)OCC#N"}, {"compound_id": 2319377, "pref_name": "ISOMETHEPTENE MUCATE", "inchikey": "WSXKZIDINJKWPM-IBGZLQDMSA-N", "inchi": "InChI=1S/2C9H19N.C6H10O8/c2*1-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*6,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t;;1-,2+,3+,4-", "smiles": "CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O"}, {"compound_id": 3235181, "pref_name": "1,8-DIAMINO-4-CHLORO-5-HYDROXYANTHRAQUINONE", "inchikey": "ZIIAOWLFHYETAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClN2O3/c15-5-1-2-6(16)10-9(5)13(19)12-8(18)4-3-7(17)11(12)14(10)20/h1-4,18H,16-17H2", "smiles": "Nc1c2C(=O)c3c(N)ccc(Cl)c3C(=O)c2c(O)cc1"}, {"compound_id": 3460214, "pref_name": "1-CYCLOPROPYL-7-(4-DIETHYLAMINOMETHYL-[1,2,3]TRIAZOL-1-YL)-6-FLUORO-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLICACID", "inchikey": "LDPBTJJFHYMEPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22FN5O3/c1-3-24(4-2)9-12-10-26(23-22-12)18-8-17-14(7-16(18)21)19(27)15(20(28)29)11-25(17)13-5-6-13/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,28,29)", "smiles": "CCN(CC)Cc1cn(nn1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4"}, {"compound_id": 3250458, "pref_name": "4-DODECYLRESORCINOL", "inchikey": "JJWVPHWHEGQZOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,19-20H,2-12H2,1H3", "smiles": "CCCCCCCCCCCCc1c(O)cc(O)cc1"}, {"compound_id": 3239561, "pref_name": "4-TERT-BUTYLBENZOPHENONE", "inchikey": "DFYJCXSOGSYMAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O/c1-17(2,3)15-11-9-14(10-12-15)16(18)13-7-5-4-6-8-13/h4-12H,1-3H3", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3223013, "pref_name": "3-METHOXYCATECHOL", "inchikey": "LPYUENQFPVNPHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3", "smiles": "COc1cccc(O)c1O"}, {"compound_id": 2123995, "pref_name": "FINGOLIMOD HYDROCHLORIDE", "inchikey": "SWZTYAVBMYWFGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H", "smiles": "CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl"}, {"compound_id": 3227761, "pref_name": "1-NAPHTHYL \u00df-D-GALACTOPYRANOSIDE", "inchikey": "CVAOQMBKGUKOIZ-LYYZXLFJSA-N", "inchi": "InChI=1/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-20H,8H2", "smiles": "OC[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3221689, "pref_name": "ISOPROPYL HYDROGEN SULPHATE", "inchikey": "IVNFTPCOZIGNAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O4S/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H,4,5,6)", "smiles": "CC(C)OS(=O)(=O)O"}, {"compound_id": 3212238, "pref_name": "(S-(R*,R*))-3-((O-AMINOPHENYL)THIO)-3-(P-METHOXYPHENYL)LACTIC ACID", "inchikey": "KHQWPNQLSKDWAR-CABCVRRESA-N", "inchi": "InChI=1S/C16H17NO4S/c1-21-11-8-6-10(7-9-11)15(14(18)16(19)20)22-13-5-3-2-4-12(13)17/h2-9,14-15,18H,17H2,1H3,(H,19,20)/t14-,15+/m1/s1", "smiles": "COc1ccc(cc1)[C@H](Sc1c(N)cccc1)[C@@H](O)C(=O)O"}, {"compound_id": 3238186, "pref_name": "1,4,7,8-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "FCRXUTCUWCJZJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-1-2-6(14)12-11(5)17-9-3-7(15)8(16)4-10(9)18-12/h1-4H", "smiles": "ClC1=CC2=C(OC3=C(Cl)C=CC(Cl)=C3O2)C=C1Cl"}, {"compound_id": 3439127, "pref_name": "N-{5-[(2-CHLOROPHENYL)METHYLENE]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}CARBOXAMIDE", "inchikey": "NPRUQCBEJZBDHC-NVMPUMLXSA-N", "inchi": "InChI=1S/C38H27ClN4O4S/c1-23-10-12-24(13-11-23)34-40-32-9-5-3-7-30(32)36(46)42(34)28-18-14-25(15-19-28)35(45)41-43-37(47)33(22-27-6-2-4-8-31(27)39)48-38(43)26-16-20-29(44)21-17-26/h2-22,38,44H,1H3,(H,41,45)/b33-22-", "smiles": "Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2c4ccc(cc4)C(=O)NN5C(S\\C(=C/c6ccccc6Cl)\\C5=O)c7ccc(O)cc7"}, {"compound_id": 3448653, "pref_name": "1-ETHOXY(PHENYL)THIOPHOSPHORYL-4-(2,3,4-TRI-O-ACETYL-BETA-D-XYLOPYRANOSYL)THIOSEMICARBAZIDE", "inchikey": "BVLMHWCUKNENLI-UHFKPTSJSA-N", "inchi": "InChI=1S/C20H28N3O8PS2/c1-5-28-32(34,15-9-7-6-8-10-15)23-22-20(33)21-19-18(31-14(4)26)17(30-13(3)25)16(11-27-19)29-12(2)24/h6-10,16-19H,5,11H2,1-4H3,(H,23,34)(H2,21,22,33)/t16-,17+,18-,19-,32?/m1/s1", "smiles": "CCOP(=S)(NNC(=S)N[C@@H]1OC[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)c2ccccc2"}, {"compound_id": 3200819, "pref_name": "3-METHOXY-2-METHYL-1H-PYRIDIN-4-ONE", "inchikey": "HECUNOWRMCEYKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2/c1-5-7(10-2)6(9)3-4-8-5/h3-4,7H,1-2H3", "smiles": "COC1=C(C)NC=CC1=O"}, {"compound_id": 3237838, "pref_name": "1H-AZEPINE-1-CARBOXAMIDE, N,N'-(METHYLENEDI-4,1-PHENYLENE)BIS[HEXAHYDRO-2-OXO-", "inchikey": "CFDIRYSIEKJPRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32N4O4/c32-24-7-3-1-5-17-30(24)26(34)28-22-13-9-20(10-14-22)19-21-11-15-23(16-12-21)29-27(35)31-18-6-2-4-8-25(31)33/h9-16H,1-8,17-19H2,(H,28,34)(H,29,35)", "smiles": "O=C(Nc1ccc(Cc2ccc(NC(=O)N3CCCCCC3=O)cc2)cc1)N1CCCCCC1=O"}, {"compound_id": 3200148, "pref_name": "CHOLINE", "inchikey": "CRBHXDCYXIISFC-UHFFFAOYSA-N", "smiles": "C[N+](C)(C)CC[O-]"}, {"compound_id": 3431126, "pref_name": "2-(2,4-DIOXO-5-((4-OXO-4H-CHROMEN-3-YL)METHYLENE)THIAZOLIDIN-3-YL)ACETIC ACID ", "inchikey": "KJXXIQAZJIHTSX-VZUCSPMQSA-N", "inchi": "InChI=1S/C15H9NO6S/c17-12(18)6-16-14(20)11(23-15(16)21)5-8-7-22-10-4-2-1-3-9(10)13(8)19/h1-5,7H,6H2,(H,17,18)/b11-5+", "smiles": "OC(=O)CN1C(=O)S\\C(=C\\C2=COc3ccccc3C2=O)\\C1=O"}, {"compound_id": 3246615, "pref_name": "3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS[2,4-DICHLORO-6-HYDROXYBENZENESULPHONIC] ACID", "inchikey": "LOKHDMBPIHPTHW-UHFFFAOYSA-N", "inchi": "InChI=1/C20H6Br4Cl4O10S2/c21-11-7-10(12(22)14(24)13(11)23)20(38-19(7)31,8-3(25)1-5(29)17(15(8)27)39(32,33)34)9-4(26)2-6(30)18(16(9)28)40(35,36)37/h1-2,29-30H,(H,32,33,34)(H,35,36,37)", "smiles": "O=C1OC(C2=C(Cl)C=C(O)C(=C2Cl)S(=O)(=O)O)(C3=C(Cl)C=C(O)C(=C3Cl)S(=O)(=O)O)C=4C(Br)=C(Br)C(Br)=C(Br)C14"}, {"compound_id": 3222042, "pref_name": "5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID", "inchikey": "NEDPOZZCAYIDNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O2/c1-7-9(11(14)15)13-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15)", "smiles": "Cc1c(nc([nH]1)c1ccccc1)C(=O)O"}, {"compound_id": 2128443, "pref_name": "TEZACITABINE", "inchikey": "XPYQFIISZQCINN-QVXDJYSKSA-N", "inchi": "InChI=1S/C10H12FN3O4.H2O/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17;/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17);1H2/b5-3+;/t6-,8+,9-;/m1./s1", "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)/C2=C\\F)c(=O)n1.O"}, {"compound_id": 3236903, "pref_name": "O-(O-NITROPHENOXY)TOLUENE", "inchikey": "GIPFZNBCINBEIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11NO3/c1-10-6-2-4-8-12(10)17-13-9-5-3-7-11(13)14(15)16/h2-9H,1H3", "smiles": "O=[N+]([O-])C=1C=CC=CC1OC=2C=CC=CC2C"}, {"compound_id": 3224556, "pref_name": "1,3-BIS{6-FLUORO-4-[1,5-DISULFO-4-(3-AMINOCARBONYL-1-ETHYL-6-HYDROXY-4-METHYLPYRID-2-ON-5-YLAZO)PHENYL-2-YLAMINO]-1,3,5-TRIAZIN-2-YLAMINO}PROPANE LITHIUM", "inchikey": "FXKYPTVTSPPQBE-TWBZJHIHSA-N", "inchi": "InChI=1S/C39H39F2N18O18S4.Li/c1-5-58-30(62)24(28(42)60)14(3)26(32(58)64)56-54-18-10-16(20(78(66,67)68)12-22(18)80(72,73)74)46-38-50-34(40)48-36(52-38)44-8-7-9-45-37-49-35(41)51-39(53-37)47-17-11-19(23(81(75,76)77)13-21(17)79(69,70)71)55-57-27-15(4)25(29(43)61)31(63)59(6-2)33(27)65;/h8,10-13,64-65H,5-7,9H2,1-4H3,(H2,42,60)(H2,43,61)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H2,44,46,48,50,52)(H2,45,47,49,51,53);/b56-54+,57-55+;", "smiles": "[Li]C(CCNc1nc(F)nc(Nc2cc(N=Nc3c(C)c(C(N)=O)c(=O)n(CC)c3O)c(cc2S(O)(=O)=O)S(O)(=O)=O)n1)Nc1nc(F)nc(Nc2cc(N=Nc3c(C)c(C(N)=O)c(=O)n(CC)c3O)c(cc2S(O)(=O)=O)S(O)(=O)=O)n1"}, {"compound_id": 3198881, "pref_name": "4-METHYL-2,6-DIPHENYLPYRIDINE", "inchikey": "IRJCHLDRHLQLGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N/c1-14-12-17(15-8-4-2-5-9-15)19-18(13-14)16-10-6-3-7-11-16/h2-13H,1H3", "smiles": "Cc1cc(nc(c1)c1ccccc1)c1ccccc1"}, {"compound_id": 2125924, "pref_name": "BATEFENTEROL", "inchikey": "URWYQGVSPQJGGB-DHUJRADRSA-N", "inchi": "InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1", "smiles": "COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12"}, {"compound_id": 3428917, "pref_name": "1-BUTYL-3-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-UREA ", "inchikey": "NXYLRJUEOJFSAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H35N7O2/c1-3-5-9-24-17-16-23(19-31-29(38)30-18-6-4-2)28(37)36(24)20-21-12-14-22(15-13-21)25-10-7-8-11-26(25)27-32-34-35-33-27/h7-8,10-17H,3-6,9,18-20H2,1-2H3,(H2,30,31,38)(H,32,33,34,35)", "smiles": "CCCCNC(=O)NCC1=CC=C(CCCC)N(Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C1=O"}, {"compound_id": 3441081, "pref_name": "2-(NITROMETHYLENE)-1-(THIOPHEN-3-YLMETHYL)IMIDAZOLIDINE", "inchikey": "XTELSVICTBTGQR-RMKNXTFCSA-N", "inchi": "InChI=1S/C9H11N3O2S/c13-12(14)6-9-10-2-3-11(9)5-8-1-4-15-7-8/h1,4,6-7,10H,2-3,5H2/b9-6+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccsc2"}, {"compound_id": 3196354, "pref_name": "ISOICOSYL ACETATE", "inchikey": "FSRZXNXPOCVACJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-21(2)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-24-22(3)23/h21H,4-20H2,1-3H3", "smiles": "CC(C)CCCCCCCCCCCCCCCCCOC(=O)C"}, {"compound_id": 3450130, "pref_name": "1-(2-(4-(2-ETHYLBUTYL)PHENOXY)ETHYL)-3-ISOPROPYLUREA", "inchikey": "PYNKNBFKASFTKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30N2O2/c1-5-15(6-2)13-16-7-9-17(10-8-16)22-12-11-19-18(21)20-14(3)4/h7-10,14-15H,5-6,11-13H2,1-4H3,(H2,19,20,21)", "smiles": "CCC(CC)Cc1ccc(OCCNC(=O)NC(C)C)cc1"}, {"compound_id": 3242059, "pref_name": "CARBAMIC ACID, [5-[[[2-[[(HEPTADECAFLUOROISOOCTYL)SULFONYL]METHYLAMINO]ETHOXY]CARBONYL]AMINO]-2-METHYLPHENYL]-, 9-OCTADECENYL ESTER", "inchikey": "VPUBPEWSNIAMAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H50F17N3O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-63-30(60)57-28-25-27(21-20-26(28)2)56-29(59)64-24-22-58(3)65(61,62)38(54,55)35(46,47)34(44,45)33(42,43)32(40,41)31(39,36(48,49)50)37(51,52)53/h11-12,20-21,25H,4-10,13-19,22-24H2,1-3H3,(H,56,59)(H,57,60)/b12-11+", "smiles": "CCCCCCCCC=CCCCCCCCCOC(=O)NC1=CC(NC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)=CC=C1C"}, {"compound_id": 3245519, "pref_name": "N-(8-AZABICYCLO[3.2.1]OCTAN-3-YL)-5-CHLORO-2,2-DIMETHYL-3H-1-BENZOFURAN-7-CARBOXAMIDE", "inchikey": "QMOMUISEPCMZDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23ClN2O2/c1-18(2)9-10-5-11(19)6-15(16(10)23-18)17(22)21-14-7-12-3-4-13(8-14)20-12/h5-6,12-14,20H,3-4,7-9H2,1-2H3,(H,21,22)", "smiles": "CC1(C)Cc2cc(cc(c2O1)C(=NC1CC2CCC(C1)N2)O)Cl"}, {"compound_id": 3427599, "pref_name": "1'-[3-(3-CHLOROPHENYL)-4-METHYL(PHENYL)SULFONAMIDOBUTYL]-3-HYDROXYSPIRO[2,3-DIHYDRO-1H-INDENE-1,4'-(HEXAHYDROPYRIDINE)] ", "inchikey": "SMDKOMCVXGUBNW-OEXUWWALSA-N", "inchi": "InChI=1S/C30H35ClN2O3S/c1-32(37(35,36)26-10-3-2-4-11-26)22-24(23-8-7-9-25(31)20-23)14-17-33-18-15-30(16-19-33)21-29(34)27-12-5-6-13-28(27)30/h2-13,20,24,29,34H,14-19,21-22H2,1H3/t24-,29?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CC(O)c3ccccc23)c4cccc(Cl)c4)S(=O)(=O)c5ccccc5"}, {"compound_id": 3210203, "pref_name": "6-NITROPIPERONAL", "inchikey": "NRZWECORTTWSEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2", "smiles": "[O-][N+](=O)c1cc2c(OCO2)cc1C=O"}, {"compound_id": 3199081, "pref_name": "PENTOREX", "inchikey": "UMWAUEZOGHNSCH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17N/c1-9(11(2,3)12)10-7-5-4-6-8-10/h4-9H,12H2,1-3H3", "smiles": "NC(C)(C)C(C=1C=CC=CC1)C"}, {"compound_id": 3446583, "pref_name": "5-BROMO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)-3-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "PCYZDVLNCVSXGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4BrClF6N4O4/c14-4-1-6(13(19,20)21)11(22-3-4)23-9-7(24(26)27)2-5(12(16,17)18)8(15)10(9)25(28)29/h1-3H,(H,22,23)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(Br)cc2C(F)(F)F)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3245235, "pref_name": "(HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL 2-HYDROXY-2-(1-HYDROXYETHYL)-3-METHYLBUTANOATE (TRACHELANTHAMINE)", "inchikey": "BWQSLRZZOVFVHJ-VYHDIPPYSA-N", "inchi": "InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-/m1/s1", "smiles": "C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O"}, {"compound_id": 3218731, "pref_name": "BUTYL HEPTADECANOATE", "inchikey": "JXVPAYIPRLGMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCC(=O)OCCCC"}, {"compound_id": 3458001, "pref_name": "4-CHLORO-2'-HYDROXY-4',6'-DIISOPRENYLOXYCHALCONE", "inchikey": "ZBEXIFISGVNFCV-JXMROGBWSA-N", "inchi": "InChI=1S/C24H25ClO4/c1-16(2)11-12-28-23-14-20(29-15-17(3)4)13-22(27)24(23)21(26)10-7-18-5-8-19(25)9-6-18/h5-11,13-15,27H,12H2,1-4H3/b10-7+", "smiles": "CC(=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)\\C=C\\c2ccc(Cl)cc2)C"}, {"compound_id": 3239671, "pref_name": "2-METHYL-1-(P-TOLYL)PIPERAZINE", "inchikey": "DECNYCSJSYBABP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18N2/c1-10-3-5-12(6-4-10)14-8-7-13-9-11(14)2/h3-6,11,13H,7-9H2,1-2H3", "smiles": "C=1C=C(C=CC1N2CCNCC2C)C"}, {"compound_id": 3457040, "pref_name": "GAGEOMACROLACTIN 1", "inchikey": "YMTVOMWYIOREGF-PDCYHRRVSA-N", "inchi": "InChI=1S/C24H34O6/c1-18-10-6-3-2-4-7-12-20(26)16-21(27)17-23-22(30-23)15-14-19(25)11-8-5-9-13-24(28)29-18/h2,4-5,7-9,12-15,18-23,25-27H,3,6,10-11,16-17H2,1H3/b4-2+,8-5+,12-7+,13-9-,15-14+/t18-,19+,20+,21-,22-,23+/m1/s1", "smiles": "C[C@@H]1CCC\\C=C\\C=C\\[C@H](O)C[C@@H](O)C[C@@H]2O[C@@H]2\\C=C\\[C@@H](O)C\\C=C\\C=C/C(=O)O1"}, {"compound_id": 3201583, "pref_name": "N,N''-(METHYLENEDI-4,1-PHENYLENE)BIS[N'-TRIDECYLUREA]", "inchikey": "RIVGBEPCRRPCFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H68N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-33-42-40(46)44-38-29-25-36(26-30-38)35-37-27-31-39(32-28-37)45-41(47)43-34-24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24,33-35H2,1-2H3,(H2,42,44,46)(H2,43,45,47)", "smiles": "CCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCCCCCCC)cc2)cc1"}, {"compound_id": 3208538, "pref_name": "2-O-METHYLPYROGALLOL", "inchikey": "QFYYAIBEHOEZKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-10-7-5(8)3-2-4-6(7)9/h2-4,8-9H,1H3", "smiles": "COC1=C(C=CC=C1O)O"}, {"compound_id": 3451080, "pref_name": "N-(3,4-DIMETHYLBENZYL)DODECANAMIDE", "inchikey": "ZVPBVGLFEPZQCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35NO/c1-4-5-6-7-8-9-10-11-12-13-21(23)22-17-20-15-14-18(2)19(3)16-20/h14-16H,4-13,17H2,1-3H3,(H,22,23)", "smiles": "CCCCCCCCCCCC(=O)NCc1ccc(C)c(C)c1"}, {"compound_id": 3445875, "pref_name": "7-CHLORO-2-PHENYL-QUINOLINE-4-CARBOXYLIC ACID", "inchikey": "UBGLAVCSQCRIHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10ClNO2/c17-11-6-7-12-13(16(19)20)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9H,(H,19,20)", "smiles": "OC(=O)c1cc(nc2cc(Cl)ccc12)c3ccccc3"}, {"compound_id": 2126803, "pref_name": "GALACTOSE", "inchikey": "WQZGKKKJIJFFOK-PHYPRBDBSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1", "smiles": "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 3434166, "pref_name": "BUTYL 6-AMINOPHENAZINE-1-CARBOXYLATE", "inchikey": "YACNIDKJIWWZLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O2/c1-2-3-10-22-17(21)11-6-4-8-13-15(11)19-14-9-5-7-12(18)16(14)20-13/h4-9H,2-3,10,18H2,1H3", "smiles": "CCCCOC(=O)c1cccc2nc3c(N)cccc3nc12"}, {"compound_id": 3460664, "pref_name": "3-[4-(4-HYDROXY-6-METHYL-2-OXO-2H-PYRAN-3-YL)-1,3-THIAZOL-2-YL]-2-(4-HYDROXYPHENYL)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "NACUYJLEKJZSRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O5S2/c1-9-6-13(22)15(17(24)25-9)12-7-27-18(19-12)20-14(23)8-26-16(20)10-2-4-11(21)5-3-10/h2-7,16,21-22H,8H2,1H3", "smiles": "CC1=CC(=C(C(=O)O1)c2csc(n2)N3C(SCC3=O)c4ccc(O)cc4)O"}, {"compound_id": 3233736, "pref_name": "(+)-2-CYANO-6-PHENYLOXAZOLOPIPERIDINE", "inchikey": "GQHMNZGZXHZLEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O/c15-9-12-7-4-8-14-16(12)13(10-17-14)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-8,10H2", "smiles": "N#CC1CCCC2OCC(N12)c1ccccc1"}, {"compound_id": 3251274, "pref_name": "CYCLOHEXYLGUANIDINE MONOHYDROCHLORIDE", "inchikey": "RYNCIRCAXCMTCY-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15N3.ClH/c8-7(9)10-6-4-2-1-3-5-6;/h6H,1-5H2,(H4,8,9,10);1H", "smiles": "Cl.N=C(N)NC1CCCCC1"}, {"compound_id": 3235289, "pref_name": "NIPROFAZONE", "inchikey": "MZQAQBDIKUFBSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N5O2/c1-15(2)25(14-23-20(27)17-9-8-12-22-13-17)19-16(3)24(4)26(21(19)28)18-10-6-5-7-11-18/h5-13,15H,14H2,1-4H3,(H,23,27)", "smiles": "CC(C)N(CNC(=O)c1cccnc1)C2=C(C)N(C)N(C2=O)c3ccccc3"}, {"compound_id": 3227175, "pref_name": "3-HYDROXYMETHYL MEFENAMIC ACI", "inchikey": "QBONJEHEDCBRMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3/c1-10-11(9-17)5-4-8-13(10)16-14-7-3-2-6-12(14)15(18)19/h2-8,16-17H,9H2,1H3,(H,18,19)", "smiles": "Cc1c(cccc1Nc1ccccc1C(=O)O)CO"}, {"compound_id": 3437763, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(FURAN-2-YL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "AWLXDHLLOYMLKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O9S/c1-3-26-17(21)15-13(11-7-5-9-28-11)20(19-23)14(12-8-6-10-29-12)16(30(15,24)25)18(22)27-4-2/h5-10,13-16H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2occc2)c3occc3"}, {"compound_id": 3429179, "pref_name": "CRYPTOTANSHINONE", "inchikey": "GVKKJJOMQCNPGB-JTQLQIEISA-N", "inchi": "InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1", "smiles": "C[C@H]1COC2=C1C(=O)C(=O)c3c4CCCC(C)(C)c4ccc23"}, {"compound_id": 3426919, "pref_name": "N-(4-(3-BROMOPHENYLAMINO)-3-CYANOQUINOLIN-6-YL)ACRYLAMIDE ", "inchikey": "MSLIBSZZLAWHQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13BrN4O/c1-2-18(25)23-15-6-7-17-16(9-15)19(12(10-21)11-22-17)24-14-5-3-4-13(20)8-14/h2-9,11H,1H2,(H,22,24)(H,23,25)", "smiles": "Brc1cccc(Nc2c(cnc3ccc(NC(=O)C=C)cc23)C#N)c1"}, {"compound_id": 2126109, "pref_name": "CALANOLIDE A", "inchikey": "NIDRYBLTWYFCFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3", "smiles": "CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O"}, {"compound_id": 3439298, "pref_name": "3-(4-METHOXYPHENYL)-1-(PYRIDIN-3-YL)PROP-2-EN-1-ONE", "inchikey": "GBVFJQGIYDYHLE-RMKNXTFCSA-N", "inchi": "InChI=1S/C15H13NO2/c1-18-14-7-4-12(5-8-14)6-9-15(17)13-3-2-10-16-11-13/h2-11H,1H3/b9-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cccnc2)cc1"}, {"compound_id": 3258013, "pref_name": "2-(4-CHLOROPHENYL)-3-PHENYL-1,3-THIAZOLIDIN-4-ONE", "inchikey": "JUDDFITVCXHJQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNOS/c16-12-8-6-11(7-9-12)15-17(14(18)10-19-15)13-4-2-1-3-5-13/h1-9,15H,10H2", "smiles": "C1C(=O)N(C(S1)C2=CC=C(C=C2)Cl)C3=CC=CC=C3"}, {"compound_id": 3213628, "pref_name": "BIS(2-HYDROXYPROPYL)METHYL(OCTADECYL)AMMONIUM METHYL SULPHATE", "inchikey": "BGRQFYCZFVMCKU-UHFFFAOYSA-N", "inchi": "InChI=1/C25H53NO2.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-25(21-23(2)27)22-24(3)28;1-5-6(2,3)4/h23-28H,4-22H2,1-3H3;1H3,(H,2,3,4)", "smiles": "O=S(=O)([O-])OC.OC(C)CC(CC(O)C)[NH2+]CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3438100, "pref_name": "N-[(1-METHYL-1H-PYRAZOLE-4-YL)CARBONYL]-N'-(4-T-BUTYLPHENYL)-THIOUREA", "inchikey": "QXIJLSKOKSNKHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4OS/c1-16(2,3)12-5-7-13(8-6-12)18-15(22)19-14(21)11-9-17-20(4)10-11/h5-10H,1-4H3,(H2,18,19,21,22)", "smiles": "Cn1cc(cn1)C(=O)NC(=S)Nc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3458594, "pref_name": "2-(3-(HYDRAZINYLSULFONYL)PHENOXY)ACETIC ACID", "inchikey": "VVMZMMSACFAMLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O5S/c9-10-16(13,14)7-3-1-2-6(4-7)15-5-8(11)12/h1-4,10H,5,9H2,(H,11,12)", "smiles": "NNS(=O)(=O)c1cccc(OCC(=O)O)c1"}, {"compound_id": 3223334, "pref_name": "6-NITRO-3,4-BENZOCOUMARIN", "inchikey": "NSXRBWUONVTXSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7NO4/c15-13-10-4-2-1-3-9(10)11-7-8(14(16)17)5-6-12(11)18-13/h1-7H", "smiles": "[O-][N+](=O)c1ccc2OC(=O)c3ccccc3c2c1"}, {"compound_id": 3455573, "pref_name": "2-CHLORO-N-(2-METHOXYETHYL)-N-(2-METHYL-1-P-TOLYLPROP-1-ENYL)ACETAMIDE", "inchikey": "JEFZPCWEUUICFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClNO2/c1-12(2)16(14-7-5-13(3)6-8-14)18(9-10-20-4)15(19)11-17/h5-8H,9-11H2,1-4H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1ccc(C)cc1"}, {"compound_id": 2321489, "pref_name": "PETESICATIB", "inchikey": "KXAAIORSMACJSI-AEFFLSMTSA-N", "inchi": "InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1", "smiles": "Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1"}, {"compound_id": 3243784, "pref_name": "ENOLTASOSARTAN", "inchikey": "WNDWLZHSOQLSBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N7O2/c1-13-21-19(31)11-20(32)30(23(21)25-14(2)24-13)12-15-7-9-16(10-8-15)17-5-3-4-6-18(17)22-26-28-29-27-22/h3-10,19,31H,11-12H2,1-2H3,(H,26,27,28,29)", "smiles": "Cc1c2C(CC(=O)N(Cc3ccc(cc3)c3ccccc3c3n[nH]nn3)c2nc(C)n1)O"}, {"compound_id": 3244253, "pref_name": "(METHOXYMETHYL)(TRIPHENYL)PHOSPHANIUM CHLORIDE", "inchikey": "SJFNDMHZXCUXSA-UHFFFAOYSA-M", "smiles": "[Cl-].COC[P+](c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 2324784, "pref_name": "CAMOSTAT MESILATE", "inchikey": "FSEKIHNIDBATFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O5.CH4O3S/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22;1-5(2,3)4/h3-10H,11-12H2,1-2H3,(H4,21,22,23);1H3,(H,2,3,4)", "smiles": "CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.CS(=O)(=O)O"}, {"compound_id": 3255221, "pref_name": "1,5-DIHYDRO-4H-IMIDAZO[4,5-D]-1,2,3-TRIAZIN-4-ONE", "inchikey": "BTERLCQQBYXVIN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H3N5O/c10-4-2-3(6-1-5-2)7-9-8-4/h1H,(H2,5,6,7,8,10)", "smiles": "O=C1N=NNC=2NC=NC12"}, {"compound_id": 3213933, "pref_name": "BIS(DIISOBUTYLDITHIOCARBAMATO)NICKEL", "inchikey": "CBQPQMSTIARRSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NS2/c1-7(2)5-10(9(11)12)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,11,12)", "smiles": "[Ni++].CC(C)CN(CC(C)C)C([S-])=S.CC(C)CN(CC(C)C)C([S-])=S"}, {"compound_id": 3442942, "pref_name": "ETHYL 4-(4-(3-(4-BUTYLPHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "JAQIRMONAYGVQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N4O2S2/c1-4-6-7-17-8-12-19(13-9-17)27-25(33)28-20-14-10-18(11-15-20)22-21(23(30)31-5-2)16(3)26-24(32)29-22/h8-15,22H,4-7H2,1-3H3,(H2,26,29,32)(H2,27,28,33)", "smiles": "CCCCc1ccc(NC(=S)Nc2ccc(cc2)C3NC(=S)NC(=C3C(=O)OCC)C)cc1"}, {"compound_id": 3432325, "pref_name": "1,4-DIMETHOXYBENZENE", "inchikey": "OHBQPCCCRFSCAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3", "smiles": "COc1ccc(OC)cc1"}, {"compound_id": 3244856, "pref_name": "1,2-ETHANEDIAMINE, N-(2-AMINOETHYL)-N'-[2-(1-PIPERAZINYL)ETHYL]-", "inchikey": "LPOUQGUYVMSQOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H25N5/c11-1-2-12-3-4-13-5-8-15-9-6-14-7-10-15/h12-14H,1-11H2", "smiles": "NCCNCCNCCN1CCNCC1"}, {"compound_id": 3446328, "pref_name": "N-(4-OXO-3-PHENYL-1,3-THIAZINAN-2-YLIDENE)-4-(3-(THIOPHEN-2-YL)-3A,4-DIHYDROINDENO[1,2-C]PYRAZOL-2(3H)-YL)BENZENESULFONAMIDE", "inchikey": "DUQWCFBDZYEFDB-GCUVURNUSA-N", "inchi": "InChI=1S/C30H24N4O3S3/c35-27-16-18-39-30(33(27)21-8-2-1-3-9-21)32-40(36,37)23-14-12-22(13-15-23)34-29(26-11-6-17-38-26)25-19-20-7-4-5-10-24(20)28(25)31-34/h1-15,17,25,29H,16,18-19H2/b32-30-", "smiles": "O=C1CCS\\C(=N/S(=O)(=O)c2ccc(cc2)N3N=C4C(Cc5ccccc45)C3c6cccs6)\\N1c7ccccc7"}, {"compound_id": 3430842, "pref_name": "BENZYL SALICYLATE", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2", "smiles": "Oc1ccccc1C(=O)OCc2ccccc2"}, {"compound_id": 3433644, "pref_name": "TRANS-2-DECEN-1-OL ", "inchikey": "QOPYYRPCXHTOQZ-CMDGGOBGSA-N", "inchi": "InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3/b9-8+", "smiles": "CCCCCCC\\C=C\\CO"}, {"compound_id": 3198119, "pref_name": "N-(3-(MORPHOLINO)PROPYL)NAPHTHALEN-2-AMINE", "inchikey": "ZINOQNYPQHETBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O/c1-2-5-16-14-17(7-6-15(16)4-1)18-8-3-9-19-10-12-20-13-11-19/h1-2,4-7,14,18H,3,8-13H2", "smiles": "C(CNc1cc2ccccc2cc1)CN1CCOCC1"}, {"compound_id": 2320137, "pref_name": "ANATIBANT", "inchikey": "XUHBBTKJWIBQMY-MHZLTWQESA-N", "inchi": "InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1", "smiles": "Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)c4ccc(C(=N)N)cc4)c3Cl)c2n1"}, {"compound_id": 2319038, "pref_name": "HALQUINOLS", "inchikey": "XCQBENAYFZFNAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Cl2NO.2C9H6ClNO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;10-7-3-4-8(12)9-6(7)2-1-5-11-9;10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-4,13H;2*1-5,12H", "smiles": "Oc1c(Cl)cc(Cl)c2cccnc12.Oc1c(Cl)ccc2cccnc12.Oc1ccc(Cl)c2cccnc12"}, {"compound_id": 3450601, "pref_name": "N-(2-((4,6-DIMETHOXYPYRIMIDIN-2-YL)(HYDROXY)METHYL)PHENYL)-1-FLUOROMETHANESULFONAMIDE", "inchikey": "RSQRKBOFPGBEAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16FN3O5S/c1-22-11-7-12(23-2)17-14(16-11)13(19)9-5-3-4-6-10(9)18-24(20,21)8-15/h3-7,13,18-19H,8H2,1-2H3", "smiles": "COc1cc(OC)nc(n1)C(O)c2ccccc2NS(=O)(=O)CF"}, {"compound_id": 3449516, "pref_name": "4-(4-DECYLPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "OQNYXDYGWFWQHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31F2NO/c1-2-3-4-5-6-7-8-9-11-19-14-16-20(17-15-19)23-18-29-25(28-23)24-21(26)12-10-13-22(24)27/h10,12-17,23H,2-9,11,18H2,1H3", "smiles": "CCCCCCCCCCc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3197847, "pref_name": "ETHANAMINE, N,N-DIETHYL-2-[2-[(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)OXY]ETHOXY]-", "inchikey": "CUPZOFRJARGVBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35NO2/c1-6-19(7-2)10-11-20-12-13-21-16-14-15-8-9-18(16,5)17(15,3)4/h15-16H,6-14H2,1-5H3", "smiles": "CCN(CC)CCOCCOC1CC2CCC1(C)C2(C)C"}, {"compound_id": 3221769, "pref_name": "MIDECAMYCIN", "inchikey": "DMUAPQTXSSNEDD-QALJCMCCSA-N", "inchi": "InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13-,17-15-/t23-,24-,25-,26-,27+,28+,29-,33+,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1", "smiles": "CCC(=O)O[C@@H]1[C@@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](OC2C(CC=O)CC(C)C(O)/C=CC=CCC(C)OC(=O)CC(OC(=O)CC)C2OC)[C@H](O)[C@H]1N(C)C"}, {"compound_id": 3433740, "pref_name": "(E)-TRIDEC-2-EN-1-OL", "inchikey": "VPYJHNADOJDSGU-VAWYXSNFSA-N", "inchi": "InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12,14H,2-10,13H2,1H3/b12-11+", "smiles": "CCCCCCCCCC\\C=C\\CO"}, {"compound_id": 3247883, "pref_name": "2,2,2-TRIFLUORO-1-(3-NITROPHENYL)ETHAN-1-ONE", "inchikey": "QADCNGZPRUSTJL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H", "smiles": "O=C(C1=CC=CC(=C1)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3430956, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(3-FLUOROTETRAHYDRO-2H-PYRAN-4-YLAMINO)-1-ISOPROPYLCYCLO PENTANECARBOXAMIDE ", "inchikey": "YWPTTYPLPQAACL-HZGZPEGRSA-N", "inchi": "InChI=1S/C23H29F7N2O2/c1-13(2)21(5-3-17(10-21)32-19-4-6-34-12-18(19)24)20(33)31-11-14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h7-9,13,17-19,32H,3-6,10-12H2,1-2H3,(H,31,33)/t17-,18?,19?,21+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCOCC2F)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3459692, "pref_name": "1,6-BIS(7-FLUORO-10H-BENZO[B]PYRIDO[2,3-E][1,4]THIAZIN-10-YL]HEXANE", "inchikey": "VVGNVBWDNWMTRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24F2N4S2/c29-19-9-11-21-25(17-19)35-23-7-5-13-31-27(23)33(21)15-3-1-2-4-16-34-22-12-10-20(30)18-26(22)36-24-8-6-14-32-28(24)34/h5-14,17-18H,1-4,15-16H2", "smiles": "Fc1ccc2N(CCCCCCN3c4ccc(F)cc4Sc5cccnc35)c6ncccc6Sc2c1"}, {"compound_id": 3261068, "pref_name": "N-DESMETHYLTAMOXIFEN", "inchikey": "NYDCDZSEEAUOHN-IZHYLOQSSA-N", "inchi": "InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-", "smiles": "CC/C(=C(c1ccccc1)/c1ccc(cc1)OCCNC)/c1ccccc1"}, {"compound_id": 3261403, "pref_name": "3-(2,6-DICHLOROPHENYL)-6-(METHYLTHIO)-1,3,5-TRIAZINE-2,4(1H,3H)-DIONE", "inchikey": "BBDTZMZYBJMBRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2N3O2S/c1-18-8-13-9(16)15(10(17)14-8)7-5(11)3-2-4-6(7)12/h2-4H,1H3,(H,13,14,16,17)", "smiles": "CSc1nc(=O)n(c(=O)[nH]1)c1c(Cl)cccc1Cl"}, {"compound_id": 3233420, "pref_name": "P-NITROPHENYL N2-(TERT-BUTOXYCARBONYL)-N6-[[2-(METHYLSULPHONYL)ETHOXY]CARBONYL]-L-LYSINATE", "inchikey": "AMMIWIHTJFNQDK-KRWDZBQOSA-N", "inchi": "InChI=1/C21H31N3O10S/c1-21(2,3)34-20(27)23-17(18(25)33-16-10-8-15(9-11-16)24(28)29)7-5-6-12-22-19(26)32-13-14-35(4,30)31/h8-11,17H,5-7,12-14H2,1-4H3,(H,22,26)(H,23,27)", "smiles": "O=C(OCCS(=O)(=O)C)NCCCCC(NC(=O)OC(C)(C)C)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-]"}, {"compound_id": 3193304, "pref_name": "2-CYCLOPENTYLHYDROQUINONE", "inchikey": "NNTRLPYRNXLYPB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c12-9-5-6-11(13)10(7-9)8-3-1-2-4-8/h5-8,12-13H,1-4H2", "smiles": "OC1=CC=C(O)C(=C1)C2CCCC2"}, {"compound_id": 3225007, "pref_name": "5-CHLORO-1H-INDOLE-3-ETHYLAMINE", "inchikey": "FVQKQPVVCKOWLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2", "smiles": "NCCc1c[nH]c2c1cc(Cl)cc2"}, {"compound_id": 3210494, "pref_name": "2,5-DIMETHYLTHIOPHENE", "inchikey": "GWQOOADXMVQEFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3", "smiles": "Cc1ccc(C)s1"}, {"compound_id": 3200438, "pref_name": "3-(P-(HEXYLOXY)PHENYL)PROPIONIC ANHYDRIDE", "inchikey": "KTQVDAHKSPSSLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H42O5/c1-3-5-7-9-23-33-27-17-11-25(12-18-27)15-21-29(31)35-30(32)22-16-26-13-19-28(20-14-26)34-24-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-24H2,1-2H3", "smiles": "CCCCCCOc1ccc(CCC(=O)OC(=O)CCc2ccc(OCCCCCC)cc2)cc1"}, {"compound_id": 3253761, "pref_name": "1,3-DIAMINO-5-METHYLPHENAZINIUM CHLORIDE", "inchikey": "ULNMZMBBJRBGLM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12N4.ClH/c1-17-11-5-3-2-4-10(11)16-13-9(15)6-8(14)7-12(13)17;/h2-7H,1H3,(H3,14,15);1H", "smiles": "[Cl-].N=1C=2C=CC=CC2[N+](=C3C=C(N)C=C(N)C13)C"}, {"compound_id": 3219805, "pref_name": "GERANYL CHLORIDE", "inchikey": "WLAUCMCTKPXDIY-JXMROGBWSA-N", "inchi": "InChI=1S/C10H17Cl/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3/b10-7+", "smiles": "CC(C)=CCCC(C)=CCCl"}, {"compound_id": 3451964, "pref_name": "N-(4-NITROPHENYL)-2-(10-OXOANTHRACEN-9(10H)-YLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "VQNCDSDBLYRXBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N4O4/c26-20-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)20)23-24-21(27)22-13-9-11-14(12-10-13)25(28)29/h1-12H,(H2,22,24,27)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)NN=C2c3ccccc3C(=O)c4ccccc24)cc1"}, {"compound_id": 3257047, "pref_name": "2-TERT-BUTOXY-2-OXOETHYL [1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]ACETATE", "inchikey": "FPYWWHOBBPHPFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26ClNO6/c1-15-19(13-22(28)32-14-23(29)33-25(2,3)4)20-12-18(31-5)10-11-21(20)27(15)24(30)16-6-8-17(26)9-7-16/h6-12H,13-14H2,1-5H3", "smiles": "COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(=O)OC(C)(C)C)c2c1"}, {"compound_id": 3245601, "pref_name": "TRIPROPAN-2-YLSILYL 2-METHYLPROP-2-ENOATE", "inchikey": "KNNOZYMZRGTZQM-UHFFFAOYSA-N", "smiles": "CC(C)[Si](OC(=O)C(C)=C)(C(C)C)C(C)C"}, {"compound_id": 3203581, "pref_name": "CYCLOTETRADECAN-1-ONE", "inchikey": "FUGDHQXYVPQGLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O/c15-14-12-10-8-6-4-2-1-3-5-7-9-11-13-14/h1-13H2", "smiles": "O=C1CCCCCCCCCCCCC1"}, {"compound_id": 3426997, "pref_name": "5-AMINOMETHYL-6-(2,4-DICHLORO-PHENYL)-2-(3,5-DIMETHOXY-PHENYL)-PYRIMIDIN-4-YLAMINE ", "inchikey": "RCJFINNFYUNFGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)", "smiles": "COc1cc(OC)cc(c1)c2nc(N)c(CN)c(n2)c3ccc(Cl)cc3Cl"}, {"compound_id": 3239903, "pref_name": "4,4'-((2(OR 4)-METHYL-1,3-PHENYLENE)AZO)BIS(2(OR 6)-METHYLBENZENE-1,3-DIAMINE)", "inchikey": "MOVOTTROWDMWRQ-CYYJNZCTSA-N", "inchi": "InChI=1S/C21H24N6/c1-11-14(15-7-8-16(22)12(2)20(15)24)5-4-6-18(11)26-27-19-10-9-17(23)13(3)21(19)25/h4-10H,22-25H2,1-3H3/b27-26+", "smiles": "Cc1c(N)ccc(N=Nc2cccc(c2C)c2c(N)c(C)c(N)cc2)c1N"}, {"compound_id": 3197728, "pref_name": "STYRENE, MONOPHOSPHONO DERIVATIVE", "inchikey": "PGKQTZHDCHKDQK-VOTSOKGWSA-N", "inchi": "InChI=1S/C8H9O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,9,10,11)/b7-6-", "smiles": "OP(=O)(O)C=Cc1ccccc1"}, {"compound_id": 3447849, "pref_name": "3-(HYDROXY(3-((2-METHOXYETHOXY)METHOXY)PHENYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE", "inchikey": "KEEPTZCYIFKGAF-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H23NO6/c1-12(2)19-10-15(20)16(18(19)22)17(21)13-5-4-6-14(9-13)25-11-24-8-7-23-3/h4-6,9,12,21H,7-8,10-11H2,1-3H3/b17-16-", "smiles": "COCCOCOc1cccc(c1)\\C(=C\\2/C(=O)CN(C(C)C)C2=O)\\O"}, {"compound_id": 3260107, "pref_name": "1-(ALLYLOXY)-4-(1-METHYL-1-PHENYLETHYL)BENZENE", "inchikey": "AFERVIBWARYXAW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20O/c1-4-14-19-17-12-10-16(11-13-17)18(2,3)15-8-6-5-7-9-15/h4-13H,1,14H2,2-3H3", "smiles": "O(C1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C)CC=C"}, {"compound_id": 3448047, "pref_name": "13-HYDROXYBERBERINE", "inchikey": "SAFQLLBOPKXYLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17NO5.ClH/c1-23-15-4-3-12-14(20(15)24-2)9-21-6-5-11-7-16-17(26-10-25-16)8-13(11)18(21)19(12)22;/h3-4,7-9H,5-6,10H2,1-2H3;1H", "smiles": "[Cl-].COc1ccc2c(O)c3c4cc5OCOc5cc4CC[n+]3cc2c1OC"}, {"compound_id": 3193834, "pref_name": "BUTYL (4-CHLOROPHENOXY)ACETATE", "inchikey": "GZKDUBJVOZXJOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClO3/c1-2-3-8-15-12(14)9-16-11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3", "smiles": "CCCCOC(=O)COc1ccc(Cl)cc1"}, {"compound_id": 3442411, "pref_name": "2-ETHYL-D-DIBOA", "inchikey": "VVTRVUOMIPLROC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-2-8-10(12)11(13)7-5-3-4-6-9(7)14-8/h3-6,8,13H,2H2,1H3", "smiles": "CCC1Oc2ccccc2N(O)C1=O"}, {"compound_id": 3459243, "pref_name": "7-(4-METHOXYPHENYL)-8,9-DIPHENYL-7H-PYRROLO[3,2-E][1,2,4]TRIAZOLO[4,3-C]PYRIMID IN-3-ONE", "inchikey": "LMVJTSSBJHOWOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N5O2/c1-33-20-14-12-19(13-15-20)31-23(18-10-6-3-7-11-18)21(17-8-4-2-5-9-17)22-24(31)27-16-30-25(22)28-29-26(30)32/h2-16,22,24H,1H3,(H,29,32)", "smiles": "COc1ccc(cc1)N2C3N=CN4C(=O)NN=C4C3C(=C2c5ccccc5)c6ccccc6"}, {"compound_id": 3221754, "pref_name": "GAVESTINEL 4-O-ACYL GLUCURONIDE", "inchikey": "ITRQKRDZGOCGMA-COEUMGADSA-N", "inchi": "InChI=1S/C24H20Cl2N2O9/c25-10-8-13(26)16-12(6-7-15(29)27-11-4-2-1-3-5-11)17(28-14(16)9-10)23(35)37-24-20(32)18(30)19(31)21(36-24)22(33)34/h1-9,18-21,24,28,30-32H,(H,27,29)(H,33,34)/b7-6+/t18-,19-,20+,21-,24?/m0/s1", "smiles": "c1ccc(cc1)N=C(/C=C/c1c2c(cc(cc2[nH]c1C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl)Cl)O"}, {"compound_id": 3261064, "pref_name": "4-AMINOPENTYLDIETHYLAMINE", "inchikey": "CAPCBAYULRXQAN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H22N2/c1-4-11(5-2)8-6-7-9(3)10/h9H,4-8,10H2,1-3H3", "smiles": "NC(C)CCCN(CC)CC"}, {"compound_id": 3248203, "pref_name": "ETHYL 4-METHYLHEXANOATE", "inchikey": "XLBBXJVJKKWJTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-4-8(3)6-7-9(10)11-5-2/h8H,4-7H2,1-3H3", "smiles": "O=C(OCC)CCC(C)CC"}, {"compound_id": 2124489, "pref_name": "LIFITEGRAST", "inchikey": "JFOZKMSJYSPYLN-QHCPKHFHSA-N", "inchi": "InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1", "smiles": "CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1"}, {"compound_id": 3454091, "pref_name": "4-CHLORO-N,N-DIMETHYL-N'-TOSYLBENZIMIDAMIDE", "inchikey": "QEIQMXAWEUKIRW-VLGSPTGOSA-N", "inchi": "InChI=1S/C16H17ClN2O2S/c1-12-4-10-15(11-5-12)22(20,21)18-16(19(2)3)13-6-8-14(17)9-7-13/h4-11H,1-3H3/b18-16-", "smiles": "CN(C)\\C(=N/S(=O)(=O)c1ccc(C)cc1)\\c2ccc(Cl)cc2"}, {"compound_id": 3253300, "pref_name": "2,6,10-TRIMETHYLUNDEC-9-ENAL", "inchikey": "UEGBWDUVDAKUGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h7,11,13-14H,5-6,8-10H2,1-4H3", "smiles": "CC(CCCC(C)C=O)CCC=C(C)C"}, {"compound_id": 3200863, "pref_name": "(1S-TRANS)-2-METHYL-5-(1-METHYLVINYL)CYCLOHEX-2-EN-1-YL ACETATE", "inchikey": "YTHRBOFHFYZBRJ-NEPJUHHUSA-N", "inchi": "InChI=1/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3", "smiles": "CC(=O)O[C@H]1C[C@@H](CC=C1C)C(=C)C"}, {"compound_id": 3244341, "pref_name": "CYCLOPROPA[D]NAPHTHALEN-3(1H)-ONE, OCTAHYDRO-2,4A,8,8-TETRAMETHYL-, (1AS,2S,4AS,8AS)-", "inchikey": "LFWRAJWJODKLTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-10-11-8-15(11)13(2,3)6-5-7-14(15,4)9-12(10)16/h10-11H,5-9H2,1-4H3", "smiles": "CC1C2CC23C(C)(C)CCCC3(C)CC1=O"}, {"compound_id": 3218101, "pref_name": "2,2'-DICHLOROBIPHENYL", "inchikey": "JAYCNKDKIKZTAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H", "smiles": "Clc1ccccc1-c1ccccc1Cl"}, {"compound_id": 3200477, "pref_name": "2-AMINOHEXADECANOIC ACID", "inchikey": "XELWBYCKQCNAGY-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCC(C(=O)O)N"}, {"compound_id": 3195924, "pref_name": "(4-BROMOPHENYL)-2-PYRIDYL KETONE", "inchikey": "CQIMFAYIBRLNCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8BrNO/c13-10-6-4-9(5-7-10)12(15)11-3-1-2-8-14-11/h1-8H", "smiles": "Brc1ccc(cc1)C(=O)c1ccccn1"}, {"compound_id": 3459905, "pref_name": "2'-AMINO-1-(2-BROMOETHYL)-2,5'-DIOXO-5'H-SPIRO[INDOLINE-3,4'-PYRANO[3,2-C]CHROMENE]-3'-CARBONITRILE", "inchikey": "RTBOOFIABTVQJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14BrN3O4/c23-9-10-26-15-7-3-2-6-13(15)22(21(26)28)14(11-24)19(25)30-18-12-5-1-4-8-16(12)29-20(27)17(18)22/h1-8H,9-10,25H2", "smiles": "NC1=C(C#N)C2(C(=O)N(CCBr)c3ccccc23)C4=C(O1)c5ccccc5OC4=O"}, {"compound_id": 3442815, "pref_name": "4-ACETYL-2-PHENYL-5-METHYL-1-VINYL-2,3-DIHYDRO-1H-1,2,3-TRIAZOLE", "inchikey": "GJBKCYLYOSKYDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O/c1-4-15-10(2)13(11(3)17)14-16(15)12-8-6-5-7-9-12/h4-9,14H,1H2,2-3H3", "smiles": "CC(=O)C1=C(C)N(C=C)N(N1)c2ccccc2"}, {"compound_id": 3229772, "pref_name": "XYLENEDIAMINE", "inchikey": "XBTRYWRVOBZSGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-6-2-4-7(5-3-6)8(9)10/h2-5,8H,9-10H2,1H3", "smiles": "Cc1ccc(cc1)C(N)N"}, {"compound_id": 3441400, "pref_name": "1-ETHOXY-2-PENTOXYBENZENE", "inchikey": "GLVIMRBXUNCALJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-3-5-8-11-15-13-10-7-6-9-12(13)14-4-2/h6-7,9-10H,3-5,8,11H2,1-2H3", "smiles": "CCCCCOc1ccccc1OCC"}, {"compound_id": 3430454, "pref_name": "5-METHOXYCANTHINONE", "inchikey": "TXEFUSAHPIYZHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3", "smiles": "COC1=Cc2nccc3c4ccccc4n(C1=O)c23"}, {"compound_id": 3252686, "pref_name": "2,2'-((3,5-BIS(1,1-DIMETHYLETHYL)PHENYL)IMINO)BISETHANOL", "inchikey": "HLDMOJRATBJDBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31NO2/c1-17(2,3)14-11-15(18(4,5)6)13-16(12-14)19(7-9-20)8-10-21/h11-13,20-21H,7-10H2,1-6H3", "smiles": "CC(C)(C)c1cc(cc(c1)N(CCO)CCO)C(C)(C)C"}, {"compound_id": 3246144, "pref_name": "ETHANAMINIUM, 2-[[2-CYANO-3-[4-[ETHYL(PHENYLMETHYL)AMINO]PHENYL]-1-OXO-2-PROPEN-1-YL]OXY]-N,N,N-TRIMETHYL-, CHLORIDE (1:1)", "inchikey": "GTKFSJLRKKMBFK-GDHRODDYSA-M", "inchi": "InChI=1S/C24H30N3O2/c1-5-26(19-21-9-7-6-8-10-21)23-13-11-20(12-14-23)17-22(18-25)24(28)29-16-15-27(2,3)4/h6-14,17H,5,15-16,19H2,1-4H3/q+1/b22-17+", "smiles": "[Cl-].CCN(Cc1ccccc1)c1ccc(/C=C(C#N)/C(=O)OCC[N+](C)(C)C)cc1"}, {"compound_id": 3231021, "pref_name": "BUTYROPHENONE", "inchikey": "FFSAXUULYPJSKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3", "smiles": "CCCC(=O)c1ccccc1"}, {"compound_id": 3258355, "pref_name": "BENZENESULFONIC ACID, DODECYL-, COMPD. WITH 2-AMINO-2-METHYL-1-PROPANOL (1:1)", "inchikey": "VXMUUMWPUFLERR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O3S.C4H11NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-4(2,5)3-6/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6H,3,5H2,1-2H3", "smiles": "CC(C)(N)CO.CCCCCCCCCCCCC1=C(C=CC=C1)S(O)(=O)=O"}, {"compound_id": 3247083, "pref_name": "1-AMINO-3-[(1,1-DIMETHYLETHYL)(PHENYLMETHYL)AMINO]PROPAN-2-OL", "inchikey": "QBYBTRGJFDHZKL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24N2O/c1-14(2,3)16(11-13(17)9-15)10-12-7-5-4-6-8-12/h4-8,13,17H,9-11,15H2,1-3H3", "smiles": "OC(CN)CN(CC=1C=CC=CC1)C(C)(C)C"}, {"compound_id": 3432422, "pref_name": "N-3,4-DIMETHOXY CINNAMOYL SEROTONIN", "inchikey": "ABMFLIQWDPZTAQ-XBXARRHUSA-N", "inchi": "InChI=1S/C21H22N2O4/c1-26-19-7-3-14(11-20(19)27-2)4-8-21(25)22-10-9-15-13-23-18-6-5-16(24)12-17(15)18/h3-8,11-13,23-24H,9-10H2,1-2H3,(H,22,25)/b8-4+", "smiles": "COc1ccc(\\C=C\\C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1OC"}, {"compound_id": 3432299, "pref_name": "4-FORMYL-3-METHYL-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "NWCBRLJSOBUXND-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O3/c1-3-4(2-7)5-9-6(3)8/h2H,1H3", "smiles": "Cc1c(C=O)no[n+]1[O-]"}, {"compound_id": 3438807, "pref_name": "9-(4-CYCLOHEPTYLPIPERAZINE-1-CARBONYL)-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE", "inchikey": "APDLODMGSNZNGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N3O2S/c28-23-21-16-30-14-9-19(21)20-15-17(7-8-22(20)25-23)24(29)27-12-10-26(11-13-27)18-5-3-1-2-4-6-18/h7-8,15,18H,1-6,9-14,16H2,(H,25,28)", "smiles": "O=C(N1CCN(CC1)C2CCCCCC2)c3ccc4NC(=O)C5=C(CCSC5)c4c3"}, {"compound_id": 3256044, "pref_name": "SALANNIN", "inchikey": "CJHBVBNPNXOWBA-HLIKQWNHSA-N", "inchi": "InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23+,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1", "smiles": "COC(=O)C[C@@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(C)=C23)c2ccoc2)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)C(C)=CC"}, {"compound_id": 3249749, "pref_name": "SALNACEDIN", "inchikey": "VYPKEODFNOEZGS-VIFPVBQESA-N", "inchi": "InChI=1S/C12H13NO5S/c1-7(14)13-9(11(16)17)6-19-12(18)8-4-2-3-5-10(8)15/h2-5,9,15H,6H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1", "smiles": "CC(=O)N[C@@H](CSC(=O)c1ccccc1O)C(O)=O"}, {"compound_id": 3450211, "pref_name": "ETHYL 2-(1,3-DIOXOISOINDOLIN-2-YLOXY)BUTANOATE", "inchikey": "PPKAMOVYBJOHMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO5/c1-3-11(14(18)19-4-2)20-15-12(16)9-7-5-6-8-10(9)13(15)17/h5-8,11H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(CC)ON1C(=O)c2ccccc2C1=O"}, {"compound_id": 3208580, "pref_name": "SCH 42495", "inchikey": "ZVQXPUMRSJGLSF-MSOLQXFVSA-N", "inchi": "InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)/t17-,18+/m1/s1", "smiles": "CCOC(=O)[C@H](CCSC)NC(=O)[C@@H](CSC(C)=O)Cc1ccccc1C"}, {"compound_id": 3459614, "pref_name": "2-AMINO-4-[6-METHYL-2-(4-FLUOROPHENOXY)QUINOLIN-3-YL]-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "ICZVMLGRRXQPGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24FN3O3/c1-15-4-9-21-16(10-15)11-19(27(32-21)34-18-7-5-17(29)6-8-18)24-20(14-30)26(31)35-23-13-28(2,3)12-22(33)25(23)24/h4-11,24H,12-13,31H2,1-3H3", "smiles": "Cc1ccc2nc(Oc3ccc(F)cc3)c(cc2c1)C4C(=C(N)OC5=C4C(=O)CC(C)(C)C5)C#N"}, {"compound_id": 3213281, "pref_name": "5,6-DICHLORO-2-[3-(5,6-DICHLORO-1,3-DIETHYL-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-YLIDENE)-1-PROPENYL]-1-ETHYL-3-(3-SULPHONATOBUTYL)-1H-BENZIMIDAZOLIUM", "inchikey": "GCXJCRWEIOFYJT-UHFFFAOYSA-N", "inchi": "InChI=1/C27H32Cl4N4O3S/c1-5-32-22-13-18(28)19(29)14-23(22)33(6-2)26(32)9-8-10-27-34(7-3)24-15-20(30)21(31)16-25(24)35(27)12-11-17(4)39(36,37)38/h8-10,13-17,27H,5-7,11-12H2,1-4H3,(H,36,37,38)", "smiles": "O=S(=O)([O-])C(C)CCN1C2=CC(Cl)=C(Cl)C=C2[NH+](CC)C1C=CC=C3N(C4=CC(Cl)=C(Cl)C=C4N3CC)CC"}, {"compound_id": 3258214, "pref_name": "N-(3,4-DIMETHOXYPHENETHYL)-2-(3,4-DIMETHOXYPHENYL)ACETAMIDE", "inchikey": "KDIKNBJFJOYFNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO5/c1-23-16-7-5-14(11-18(16)25-3)9-10-21-20(22)13-15-6-8-17(24-2)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)", "smiles": "COc1c(OC)cc(CCNC(=O)Cc2cc(OC)c(OC)cc2)cc1"}, {"compound_id": 3438054, "pref_name": "(Z)-N-((Z)-3,7-DIMETHYLOCTA-2,6-DIENYLIDENE)-5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-AMINE", "inchikey": "FVDMKBSXMLQLCS-AZDFLESRSA-N", "inchi": "InChI=1S/C19H23N3O2/c1-14(2)6-5-7-15(3)12-13-20-19-22-21-18(24-19)16-8-10-17(23-4)11-9-16/h6,8-13H,5,7H2,1-4H3/b15-12-,20-13-", "smiles": "COc1ccc(cc1)c2oc(\\N=C/C=C(/C)\\CCC=C(C)C)nn2"}, {"compound_id": 3433408, "pref_name": "3-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]PROPIONIC ACID ETHYL ESTER", "inchikey": "FIPYKFFZIJOKPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN5O4/c1-4-23(11-14-6-7-16(19)20-10-14)18-15(24(26)27)12-22(13-21(18)3)9-8-17(25)28-5-2/h6-7,10H,4-5,8-9,11-13H2,1-3H3", "smiles": "CCOC(=O)CCN1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2"}, {"compound_id": 3236566, "pref_name": "3,5-DIMETHYL-6,7-DIHYDRO-5H-CYCLOPENTAPYRAZINE", "inchikey": "BSJXUYSXMSRKHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2/c1-6-3-4-8-9(6)11-7(2)5-10-8/h5-6H,3-4H2,1-2H3", "smiles": "Cc1cnc2CCC(C)c2n1"}, {"compound_id": 3214227, "pref_name": "ETHYL (E)-4-METHYL-OCT-3-ENOATE", "inchikey": "XHNOQRNNBVTOCM-CSKARUKUSA-N", "inchi": "InChI=1S/C11H20O2/c1-4-6-7-10(3)8-9-11(12)13-5-2/h8H,4-7,9H2,1-3H3/b10-8+", "smiles": "CCCCC(C)=CCC(=O)OCC"}, {"compound_id": 3230689, "pref_name": "CALCIUM DILAURATE", "inchikey": "HIAAVKYLDRCDFQ-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H24O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2*2-11H2,1H3,(H,13,14);/q;;+2/p-2", "smiles": "[Ca+2].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-]"}, {"compound_id": 3220893, "pref_name": "CITRININ", "inchikey": "CQIUKKVOEOPUDV-FSPLSTOPSA-N", "inchi": "InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,16-17H,1-3H3/t5-,7-/m1/s1", "smiles": "C[C@H]1OC=C2C(=O)C(=C(O)O)C(=O)C(=C2[C@@H]1C)C"}, {"compound_id": 3441363, "pref_name": "1-METHYL-3-(ALPHA-HYDROXY-2-METHYLBENZYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "QMGIFRRXANITOF-QXMHVHEDSA-N", "inchi": "InChI=1S/C13H13NO3/c1-8-5-3-4-6-9(8)12(16)11-10(15)7-14(2)13(11)17/h3-6,16H,7H2,1-2H3/b12-11-", "smiles": "CN1CC(=O)\\C(=C(\\O)/c2ccccc2C)\\C1=O"}, {"compound_id": 3251512, "pref_name": "BUTANAMIDE, N-[4-(ACETYLAMINO)PHENYL]-3-OXO-", "inchikey": "PNVSDRLLBNUJBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O3/c1-8(15)7-12(17)14-11-5-3-10(4-6-11)13-9(2)16/h3-6H,7H2,1-2H3,(H,13,16)(H,14,17)", "smiles": "CC(=O)CC(=O)Nc1ccc(NC(=O)C)cc1"}, {"compound_id": 3238895, "pref_name": "SODIUM [[1-(METHOXYCARBONYL)ALLYL]AMINO]PHENYLACETATE", "inchikey": "DXXSLDBGRGPPJR-UHFFFAOYSA-M", "inchi": "InChI=1/C13H15NO4.Na/c1-3-10(13(17)18-2)14-11(12(15)16)9-7-5-4-6-8-9;/h3-8,10-11,14H,1H2,2H3,(H,15,16);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C(NC(C=C)C(=O)OC)C=1C=CC=CC1"}, {"compound_id": 3231699, "pref_name": "ETHYL N-METHYLAMINOACETATE HYDROCHLORIDE", "inchikey": "NIDZUMSLERGAON-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-3-8-5(7)4-6-2/h6H,3-4H2,1-2H3", "smiles": "[Cl-].CCOC(=O)CNC.[H+]"}, {"compound_id": 3204562, "pref_name": "TETRAHYDRO-2,2,6-TRIMETHYL-6-VINYL-2H-PYRAN-3-YL ACETATE", "inchikey": "IRWLDXUJBJPFNV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O3/c1-6-12(5)8-7-10(14-9(2)13)11(3,4)15-12/h6,10H,1,7-8H2,2-5H3", "smiles": "O=C(OC1CCC(OC1(C)C)(C=C)C)C"}, {"compound_id": 3225013, "pref_name": "DECYL 2-ETHYLHEXYL PHTHALATE", "inchikey": "GMMDKTJONHGTSN-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-4-7-9-10-11-12-13-16-20-29-25(27)23-18-14-15-19-24(23)26(28)30-21-22(6-3)17-8-5-2/h14-15,18-19,22H,4-13,16-17,20-21H2,1-3H3", "smiles": "O=C(OCCCCCCCCCC)C=1C=CC=CC1C(=O)OCC(CC)CCCC"}, {"compound_id": 3243837, "pref_name": "MORPHOLINE, 4-[[(DIMETHYLAMINO)THIOXOMETHYL]THIO]-", "inchikey": "VVVIBEBOVMIUSK-UHFFFAOYSA-N", "smiles": "S=C(SN1CCOCC1)N(C)C"}, {"compound_id": 3196816, "pref_name": "5-BROMO-2-FLUOROBENZYLAMINE HYDROCHLORIDE", "inchikey": "PDKBJZGGXHTHNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4,10H2", "smiles": "[NH3+]Cc1cc(Br)ccc1F"}, {"compound_id": 3437495, "pref_name": "4-(4-METHOXYPHENYL)-1-(3-CHLOROPHENYL)-5-(3,4-DICHLOROPHENYLAZO)-6-(PYRROLIDIN-1-YL)-PYRIDIN-2(1H)-ONE", "inchikey": "CLQCZSIJEILCSP-ULIFNZDWSA-N", "inchi": "InChI=1S/C28H23Cl3N4O2/c1-37-22-10-7-18(8-11-22)23-17-26(36)35(21-6-4-5-19(29)15-21)28(34-13-2-3-14-34)27(23)33-32-20-9-12-24(30)25(31)16-20/h4-12,15-17H,2-3,13-14H2,1H3/b33-32+", "smiles": "COc1ccc(cc1)C2=CC(=O)N(C(=C2N=Nc3ccc(Cl)c(Cl)c3)N4CCCC4)c5cccc(Cl)c5"}, {"compound_id": 3259356, "pref_name": "BIS(2-ETHYLNONYL) PHTHALATE", "inchikey": "LVFZGCKUCOADQM-UHFFFAOYSA-N", "inchi": "InChI=1/C30H50O4/c1-5-9-11-13-15-19-25(7-3)23-33-29(31)27-21-17-18-22-28(27)30(32)34-24-26(8-4)20-16-14-12-10-6-2/h17-18,21-22,25-26H,5-16,19-20,23-24H2,1-4H3", "smiles": "O=C(OCC(CC)CCCCCCC)C=1C=CC=CC1C(=O)OCC(CC)CCCCCCC"}, {"compound_id": 3431938, "pref_name": "CIS-(1R)-3-ADAMANTAN-1-YL-1-AMINOMETHYL-ISOCHROMAN-5,6-DIOL HYDROCHLORIDE", "inchikey": "BWHPNJVKFAPVOG-JGDZZCPMSA-N", "inchi": "InChI=1S/C20H27NO3.ClH/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20;/h1-2,11-13,17-18,22-23H,3-10,21H2;1H/t11?,12?,13?,17-,18-,20-;/m0./s1", "smiles": "Cl.NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4"}, {"compound_id": 3201343, "pref_name": "1,1'-[ETHANE-1,2-DIYLBIS(IMINOETHANE-2,1-DIYL)]BIS[2-AMINO-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE]", "inchikey": "IZEOSXUWGIMWDU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22N8O2/c13-11-17-9(21)7-19(11)5-3-15-1-2-16-4-6-20-8-10(22)18-12(20)14/h15-16H,1-8H2,(H2,13,17,21)(H2,14,18,22)", "smiles": "O=C1N=C(N)N(C1)CCNCCNCCN2C(=NC(=O)C2)N"}, {"compound_id": 3457385, "pref_name": "2-CHLORO-6-[4-(5-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "ZUVCFDIRJGFVPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN7/c1-11(2)26-10-22-15-16(24-18(19)25-17(15)26)23-14-5-3-12(4-6-14)13-7-20-9-21-8-13/h3-11H,1-2H3,(H,23,24,25)", "smiles": "CC(C)n1cnc2c(Nc3ccc(cc3)c4cncnc4)nc(Cl)nc12"}, {"compound_id": 3193021, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-TRITRIACONTAOXAHENHECTANE-1,101-DIOL", "inchikey": "BPOKBDAASNIQMO-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 3450178, "pref_name": "RHIZOCARPIC ACID", "inchikey": "DKDGWAKCXBFTMM-WJTDDFOZSA-N", "inchi": "InChI=1S/C28H23NO6/c1-34-27(32)21(17-18-11-5-2-6-12-18)29-26(31)23(20-15-9-4-10-16-20)25-24(30)22(28(33)35-25)19-13-7-3-8-14-19/h2-16,21,30H,17H2,1H3,(H,29,31)/b25-23+", "smiles": "COC(=O)C(Cc1ccccc1)NC(=O)\\C(=C/2\\OC(=O)C(=C2O)c3ccccc3)\\c4ccccc4"}, {"compound_id": 3252792, "pref_name": "5-PHENYLNICOTINIC ACID", "inchikey": "VKFXHYRIHRTEIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)", "smiles": "C1=CC=C(C=C1)C2=CC(=CN=C2)C(=O)O"}, {"compound_id": 3252447, "pref_name": "PENITREM B", "inchikey": "CRPJNVUYZRFGAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H45NO5/c1-16(2)29-28(39)32-37(43-32)23(41-29)11-12-34(6)35(7)20(10-13-36(34,37)40)30-27-26-22(38-31(27)35)9-8-18-14-17(3)19-15-21(25(19)24(18)26)33(4,5)42-30/h8-9,19-21,23,25,28-30,32,38-40H,1,3,10-15H2,2,4-7H3", "smiles": "CC(=C)C1OC2CCC3(C)C4(C)C(CCC3(O)C22OC2C1O)C1OC(C)(C)C2CC3C2C2=C(CC3=C)C=CC3=C2C1=C4N3"}, {"compound_id": 3457799, "pref_name": "O-BENZOYL-N'-[(1E)-4-HYDROXY-3-METHOXYPHENYLMETHYLIDE-NE]BENZOHYDRAZIDE", "inchikey": "SHXDDDLTVODTLX-OEAKJJBVSA-N", "inchi": "InChI=1S/C22H18N2O4/c1-28-20-13-15(11-12-19(20)25)14-23-24-22(27)18-10-6-5-9-17(18)21(26)16-7-3-2-4-8-16/h2-14,25H,1H3,(H,24,27)/b23-14+", "smiles": "COc1cc(\\C=N\\NC(=O)c2ccccc2C(=O)c3ccccc3)ccc1O"}, {"compound_id": 3219051, "pref_name": "TRIACETYLINDICINE", "inchikey": "KUYONALXCVNWJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31NO8/c1-12(2)21(30-16(6)25,13(3)28-14(4)23)20(26)27-11-17-7-9-22-10-8-18(19(17)22)29-15(5)24/h7,12-13,18-19H,8-11H2,1-6H3", "smiles": "CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C"}, {"compound_id": 3196533, "pref_name": "DIBORANE", "inchikey": "KLDBIFITUCWVCC-UHFFFAOYSA-N", "inchi": "InChI=1S/B2H6/c1-3-2-4-1/h1-2H2", "smiles": "[BH2]1[H][BH2][H]1"}, {"compound_id": 3446233, "pref_name": "1-(3-FLUOROPHENYL)-3-(4-METHOXYBENZOFURAN-5-YL)-5-PHENYL-1H-PYRAZOLE", "inchikey": "RQEWGZKMKVQJTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17FN2O2/c1-28-24-19(10-11-23-20(24)12-13-29-23)21-15-22(16-6-3-2-4-7-16)27(26-21)18-9-5-8-17(25)14-18/h2-15H,1H3", "smiles": "COc1c(ccc2occc12)c3cc(c4ccccc4)n(n3)c5cccc(F)c5"}, {"compound_id": 3439481, "pref_name": "3-ACETYL-4-AMINO-9-HYDROXY-9-MORPHOLIN-4-YL-6,7,9,9ATETRAHYDRO-1H-PYRIDO[3,2-A]PYRROLIZIN-2(5H)-ONE", "inchikey": "KAYBJRADAGCVDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4O4/c1-9(21)11-13(17)12-10-3-2-4-20(10)16(23,14(12)18-15(11)22)19-5-7-24-8-6-19/h14,23H,2-8,17H2,1H3,(H,18,22)", "smiles": "CC(=O)C1=C(N)C2=C3CCCN3C(O)(C2NC1=O)N4CCOCC4"}, {"compound_id": 3207650, "pref_name": "SODIUM N-DODECYL-N-METHYLGLYCINATE", "inchikey": "ADWNFGORSPBALY-UHFFFAOYSA-M", "inchi": "InChI=1/C15H31NO2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15(17)18;/h3-14H2,1-2H3,(H,17,18);/q;+1/p-1", "smiles": "[Na+].O=C([O-])CN(C)CCCCCCCCCCCC"}, {"compound_id": 3234590, "pref_name": "VADEX | B-D-GLUCOPYRANOSE", "inchikey": "WQZGKKKJIJFFOK-VFUOTHLCSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1", "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3251873, "pref_name": "C.I. PIGMENT RED 179", "inchikey": "PJQYNUFEEZFYIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H14N2O4/c1-27-23(29)15-7-3-11-13-5-9-17-22-18(26(32)28(2)25(17)31)10-6-14(20(13)22)12-4-8-16(24(27)30)21(15)19(11)12/h3-10H,1-2H3", "smiles": "Cn1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(C)c5=O"}, {"compound_id": 3244158, "pref_name": "3-(PERFLUOROOCTYL)PROPYLAMINE", "inchikey": "CVTWASMMVSOPEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F17N/c12-4(13,2-1-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-3,29H2", "smiles": "NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3438783, "pref_name": "DIMETHYL 2,6-DIMETHYL-4-[3-(2-OXO-2-PIPERIDIN-1-YLETHOXY)PHENYL]-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "ZUUZXQDDVIFPLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O6/c1-15-20(23(28)30-3)22(21(16(2)25-15)24(29)31-4)17-9-8-10-18(13-17)32-14-19(27)26-11-6-5-7-12-26/h8-10,13,22,25H,5-7,11-12,14H2,1-4H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2cccc(OCC(=O)N3CCCCC3)c2)C(=O)OC)C"}, {"compound_id": 3226440, "pref_name": "4-PROPYLRESORCINOL", "inchikey": "DJDHQJFHXLBJNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-2-3-7-4-5-8(10)6-9(7)11/h4-6,10-11H,2-3H2,1H3", "smiles": "CCCc1ccc(O)cc1O"}, {"compound_id": 3208306, "pref_name": "1H-NAPHTH[2,3-F]ISOINDOLE-1,3,5,10(2H)-TETRONE, 4,11-DIAMINO-2-ETHYL-", "inchikey": "MJRAWDJHNNPSHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O4/c1-2-21-17(24)11-12(18(21)25)14(20)10-9(13(11)19)15(22)7-5-3-4-6-8(7)16(10)23/h3-6H,2,19-20H2,1H3", "smiles": "CCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O"}, {"compound_id": 3256729, "pref_name": "2-PHENYLBENZO[H]CHROMEN-4-ONE", "inchikey": "VFMMPHCGEFXGIP-UHFFFAOYSA-N", "inchi": "InChI=1/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H", "smiles": "O=C1C=C(OC2=C1C=CC=3C=CC=CC32)C=4C=CC=CC4"}, {"compound_id": 3446995, "pref_name": "N-(ISOQUINOLIN-5-YL)-5-METHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "CKOYEFOPESOSBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N6O2S/c1-10-6-8-21-14(17-10)18-15(19-21)24(22,23)20-13-4-2-3-11-9-16-7-5-12(11)13/h2-9,20H,1H3", "smiles": "Cc1ccn2nc(nc2n1)S(=O)(=O)Nc3cccc4cnccc34"}, {"compound_id": 3198027, "pref_name": "DECANE, 1-IODO-", "inchikey": "SKIDNYUZJPMKFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21I/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3", "smiles": "CCCCCCCCCCI"}, {"compound_id": 3219889, "pref_name": "5-(ACETAMIDO)-2-[2-[[5-(ACETAMIDO)-3-ETHYL-3H-BENZOXAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-3-ETHYLBENZOXAZOLIUM PERCHLORATE", "inchikey": "MATDQNMRZOTTCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C27H30N4O4.ClHO4/c1-6-19(13-26-30(7-2)22-15-20(28-17(4)32)9-11-24(22)34-26)14-27-31(8-3)23-16-21(29-18(5)33)10-12-25(23)35-27;2-1(3,4)5/h9-16H,6-8H2,1-5H3,(H-,28,29,32,33);(H,2,3,4,5)", "smiles": "O=C(NC1=CC=C2OC(=CC(=CC=3OC=4C=CC(=CC4[N+]3CC)NC(=O)C)CC)N(C2=C1)CC)C.O=Cl(=O)(=O)[O-]"}, {"compound_id": 3209363, "pref_name": "1-PENTYLALLYL BUTYRATE", "inchikey": "LZWFXVJBIZIHCH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3", "smiles": "O=C(OC(C=C)CCCCC)CCC"}, {"compound_id": 3243095, "pref_name": "CALCIUM OLEATE", "inchikey": "ZCZLQYAECBEUBH-CVBJKYQLSA-L", "inchi": "InChI=1S/2C18H34O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9-;", "smiles": "[Ca+2].CCCCCCCCC=C/CCCCCCCC(=O)[O-].CCCCCCCCC=C/CCCCCCCC(=O)[O-]"}, {"compound_id": 3254881, "pref_name": "BETA-UREIDOISOBUTYRIC ACID", "inchikey": "PHENTZNALBMCQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)", "smiles": "CC(CNC(N)=O)C(O)=O"}, {"compound_id": 3208978, "pref_name": "NAPHTHALENE-1-SULFONIC ACID", "inchikey": "PSZYNBSKGUBXEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)", "smiles": "OS(=O)(=O)c1cccc2ccccc12"}, {"compound_id": 3256078, "pref_name": "5-BROMO-2-METHOXYBENZYL ALCOHOL", "inchikey": "HAOOGRLZVQWDBY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9BrO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5H2,1H3", "smiles": "BrC1=CC=C(OC)C(=C1)CO"}, {"compound_id": 3242183, "pref_name": "2-NONANOL, 2-METHYL-", "inchikey": "VREDNSVJXRJXRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O/c1-4-5-6-7-8-9-10(2,3)11/h11H,4-9H2,1-3H3", "smiles": "CCCCCCCC(C)(C)O"}, {"compound_id": 3252802, "pref_name": "2,2'-DIFLUORO-1,1'-BIPHENYL", "inchikey": "PXFIPIAXFGAEMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8F2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H", "smiles": "FC=1C=CC=CC1C=2C=CC=CC2F"}, {"compound_id": 3227087, "pref_name": "4,5-PYRIMIDINEDIAMINE, 6-CHLORO-", "inchikey": "VNSFICAUILKARD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9)", "smiles": "Nc1ncnc(Cl)c1N"}, {"compound_id": 3216611, "pref_name": "9H-XANTHEN-9-OL", "inchikey": "JFRMYMMIJXLMBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H", "smiles": "OC1c2ccccc2Oc2ccccc12"}, {"compound_id": 3195386, "pref_name": "MONO-O-DEMETHYLATED BDD", "inchikey": "PGORXRYYHHQBMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O10/c1-23-11-5-9(19(22)25-3)13(17-15(11)27-7-29-17)12-8(18(21)24-2)4-10(20)14-16(12)28-6-26-14/h4-5,20H,6-7H2,1-3H3", "smiles": "COc1cc(c(c2c(cc(c3c2OCO3)O)C(=O)OC)c2c1OCO2)C(=O)OC"}, {"compound_id": 3122864, "pref_name": "MEPPEP", "inchikey": "BPTDWRQYMMIHHK-UOKFIYJESA-N", "inchi": "InChI=1S/C26H25F3N2O2/c1-17(18-7-4-3-5-8-18)30-23-16-24(19-9-6-10-22(15-19)33-2)31(25(23)32)21-13-11-20(12-14-21)26(27,28)29/h3-15,17,23-24,30H,16H2,1-2H3/t17-,23-,24-/m1/s1", "smiles": "COc1cccc([C@H]2C[C@@H](N[C@H](C)c3ccccc3)C(=O)N2c2ccc(C(F)(F)F)cc2)c1"}, {"compound_id": 3210834, "pref_name": "4-CHLORO-N-HEXADECYL-1-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "BXJYXMAJSAZMOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H40ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29-27(31)24-21-25(28)22-18-15-16-19-23(22)26(24)30/h15-16,18-19,21,30H,2-14,17,20H2,1H3,(H,29,31)", "smiles": "CCCCCCCCCCCCCCCCNC(=O)c1c(O)c2c(cccc2)c(Cl)c1"}, {"compound_id": 3241341, "pref_name": "2-ETHYL-1-HEXENE", "inchikey": "XTVRLCUJHGUXCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h3-7H2,1-2H3", "smiles": "CCCCC(=C)CC"}, {"compound_id": 3202262, "pref_name": "1-BENZYL-3-PYRROLIDONE", "inchikey": "LVUQCTGSDJLWCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2", "smiles": "O=C1CCCN1Cc1ccccc1"}, {"compound_id": 3246064, "pref_name": "AMINES, TALLOW, 4+3 EO (R=H)", "inchikey": "UBWGQTDIUDFIPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H31NO7/c16-3-7-20-11-9-18-5-1-15-2-6-19-10-13-22-14-12-21-8-4-17/h15-17H,1-14H2", "smiles": "OCCOCCOCCNCCOCCOCCOCCO"}, {"compound_id": 3262020, "pref_name": "3,4-DIMETHYLBENZALDEHYDE", "inchikey": "POQJHLBMLVTHAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3", "smiles": "Cc1ccc(C=O)cc1C"}, {"compound_id": 3449140, "pref_name": "1-(2,4-DIMETHYLPHENYL)-6-METHYL-3-(5-(3-(TRIFLUOROMETHYL)PHENYLAMINO)-1,3,4-OXADIAZOL-2-YL)PYRIDAZIN-4(1H)-ONE", "inchikey": "FGDOUJIIOJTIFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18F3N5O2/c1-12-7-8-17(13(2)9-12)30-14(3)10-18(31)19(29-30)20-27-28-21(32-20)26-16-6-4-5-15(11-16)22(23,24)25/h4-11H,1-3H3,(H,26,28)", "smiles": "CC1=CC(=O)C(=NN1c2ccc(C)cc2C)c3oc(Nc4cccc(c4)C(F)(F)F)nn3"}, {"compound_id": 3231816, "pref_name": "NONANOIC ACID, (2E)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL ESTER", "inchikey": "WVOMTKJRDMPOCF-OBGWFSINSA-N", "inchi": "InChI=1S/C19H34O2/c1-5-6-7-8-9-10-14-19(20)21-16-15-18(4)13-11-12-17(2)3/h12,15H,5-11,13-14,16H2,1-4H3/b18-15+", "smiles": "CCCCCCCCC(=O)OCC=C(C)CCC=C(C)C"}, {"compound_id": 3195624, "pref_name": "2,5,8,11,14,17,20,23,26-NONAOXAOCTACOSAN-28-OL", "inchikey": "VVHAVLIDQNWEKF-UHFFFAOYSA-N", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3250493, "pref_name": "((4-METHYLPYRIMIDIN-2-YL)THIO)ACETIC ACID", "inchikey": "CGMJQRAIQBSTCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2S/c1-5-2-3-8-7(9-5)12-4-6(10)11/h2-3H,4H2,1H3,(H,10,11)", "smiles": "Cc1nc(SCC(=O)O)ncc1"}, {"compound_id": 3202437, "pref_name": "3-CHLORO-2-HYDROXYPROPYL METHACRYLATE", "inchikey": "DDKMFQGAZVMXQV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11ClO3/c1-5(2)7(10)11-4-6(9)3-8/h6,9H,1,3-4H2,2H3", "smiles": "O=C(OCC(O)CCl)C(=C)C"}, {"compound_id": 3211900, "pref_name": "2-TETRADECYLOCTADECYL PALMITATE", "inchikey": "IGYMBVVZPQHQLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C48H96O2/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47(43-40-37-34-31-28-24-21-18-15-12-9-6-3)46-50-48(49)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3214595, "pref_name": "2-METHYLHEPTADECYL METHACRYLATE", "inchikey": "CIWPQRKLSCWPBV-UHFFFAOYSA-N", "inchi": "InChI=1/C22H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(4)19-24-22(23)20(2)3/h21H,2,5-19H2,1,3-4H3", "smiles": "O=C(OCC(C)CCCCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3197175, "pref_name": "MALTOTRIOSE", "inchikey": "RXVWSYJTUUKTEA-CGQAXDJHSA-N", "inchi": "InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1", "smiles": "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O"}, {"compound_id": 3204206, "pref_name": "CI 75135", "inchikey": "ABTRFGSPYXCGMR-AXXBKCDFSA-N", "inchi": "InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1", "smiles": "CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C"}, {"compound_id": 3258321, "pref_name": "4-NITRO-M-TOLUIDINE", "inchikey": "XPAYEWBTLKOEDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3", "smiles": "Cc1c(ccc(N)c1)[N+](=O)[O-]"}, {"compound_id": 3211328, "pref_name": "4-(TRIMETHOXYSILYL)ANILINE", "inchikey": "CNODSORTHKVDEM-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15NO3Si/c1-11-14(12-2,13-3)9-6-4-8(10)5-7-9/h4-7H,10H2,1-3H3", "smiles": "O(C)[Si](OC)(OC)C1=CC=C(N)C=C1"}, {"compound_id": 3228841, "pref_name": "(R)-ENFLURANE", "inchikey": "JPGQOUSTVILISH-SFOWXEAESA-N", "inchi": "InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1", "smiles": "[C@H](C(F)(F)OC(F)F)(Cl)F"}, {"compound_id": 3435837, "pref_name": "3-((2E)-3-(4-FLUOROPHENYL)PROP-2-ENOYL)-4-HYDROXY-2(H)-CHROMEN-2-ONE", "inchikey": "OGNHVAUIUCDZLL-JXMROGBWSA-N", "inchi": "InChI=1S/C18H11FO4/c19-12-8-5-11(6-9-12)7-10-14(20)16-17(21)13-3-1-2-4-15(13)23-18(16)22/h1-10,21H/b10-7+", "smiles": "OC1=C(C(=O)\\C=C\\c2ccc(F)cc2)C(=O)Oc3ccccc13"}, {"compound_id": 3212783, "pref_name": "5-(2-METHYLPROPYL)-3-PHENYL-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "FMVWVPAXPVSWER-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16N2OS/c1-9(2)8-11-12(16)15(13(17)14-11)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)", "smiles": "O=C1N(C=2C=CC=CC2)C(=S)NC1CC(C)C"}, {"compound_id": 3248739, "pref_name": "N-PHENYLHYDROXYLAMINE", "inchikey": "CKRZKMFTZCFYGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H", "smiles": "ONc1ccccc1"}, {"compound_id": 3255833, "pref_name": "2(5H)-FURANONE", "inchikey": "VIHAEDVKXSOUAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2", "smiles": "O=C1OCC=C1"}, {"compound_id": 3455194, "pref_name": "N-((3,5-DICHLORO-2,4-DIFLUOROPHENYL)(METHYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "NHCFAUWWFUZGDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl2F4N2O2/c1-23(9-5-6(16)12(20)11(17)13(9)21)15(25)22-14(24)10-7(18)3-2-4-8(10)19/h2-5H,1H3,(H,22,24,25)", "smiles": "CN(C(=O)NC(=O)c1c(F)cccc1F)c2cc(Cl)c(F)c(Cl)c2F"}, {"compound_id": 3437717, "pref_name": "3-[3-(5-BROMOTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]-2-CHLORO-8-METHYLQUINOLINE", "inchikey": "HTIBSUWNNLHKBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13BrClN3S/c1-9-3-2-4-10-7-11(17(19)20-16(9)10)12-8-13(22-21-12)14-5-6-15(18)23-14/h2-7,12,21H,8H2,1H3", "smiles": "Cc1cccc2cc(C3CC(=NN3)c4ccc(Br)s4)c(Cl)nc12"}, {"compound_id": 3455494, "pref_name": "1,3,5-TRIS-(IMIDACLOPRIDYL)BENZENE", "inchikey": "YAYRYLWTNRSKHI-BPXPNASOSA-N", "inchi": "InChI=1S/C36H36Cl3N15O6/c37-31-7-4-25(16-40-31)19-46-10-13-49(34(46)43-52(55)56)22-28-2-1-3-29(23-50-14-11-47(35(50)44-53(57)58)20-26-5-8-32(38)41-17-26)30(28)24-51-15-12-48(36(51)45-54(59)60)21-27-6-9-33(39)42-18-27/h1-9,16-18H,10-15,19-24H2/b43-34-,44-35+,45-36+", "smiles": "[O-][N+](=O)\\N=C/1\\N(Cc2ccc(Cl)nc2)CCN1Cc3cccc(CN4CCN(Cc5ccc(Cl)nc5)/C/4=N\\[N+](=O)[O-])c3CN6CCN(Cc7ccc(Cl)nc7)/C/6=N\\[N+](=O)[O-]"}, {"compound_id": 3435173, "pref_name": "4-(4-FLUORO-2-NITROPHENYL)-2-NITROTHIOPHENE", "inchikey": "MTVJOVIYSYFULG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5FN2O4S/c11-7-1-2-8(9(4-7)12(14)15)6-3-10(13(16)17)18-5-6/h1-5H", "smiles": "[O-][N+](=O)c1cc(cs1)c2ccc(F)cc2[N+](=O)[O-]"}, {"compound_id": 3247590, "pref_name": "2-(PERFLUOROOCTYL)ETHYL METHACRYLATE", "inchikey": "HBZFBSFGXQBQTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9F17O2/c1-5(2)6(32)33-4-3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3209500, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXAPENTAPENTACONTAN-1-OL", "inchikey": "IMTPRWOJUQONJS-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2321637, "pref_name": "RANIMUSTINE", "inchikey": "AHHFEZNOXOZZQA-ZEBDFXRSSA-N", "inchi": "InChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6-,7+,8-,9+/m1/s1", "smiles": "CO[C@H]1O[C@H](CNC(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3224878, "pref_name": "3-[3-METHOXY-4-(SULFOOXY)PHENYL]PROPANOIC ACID", "inchikey": "UMCDODPBPQMWQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)", "smiles": "COc1cc(ccc1OS(=O)(=O)O)CCC(=O)O"}, {"compound_id": 2123322, "pref_name": "CARBACHOL", "inchikey": "VPJXQGSRWJZDOB-UHFFFAOYSA-O", "inchi": "InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1", "smiles": "C[N+](C)(C)CCOC(N)=O"}, {"compound_id": 3194628, "pref_name": "ETHANONE, 1-[4-(1,1-DIMETHYLETHYL)PHENYL]-", "inchikey": "UYFJYGWNYQCHOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3", "smiles": "CC(=O)c1ccc(cc1)C(C)(C)C"}, {"compound_id": 3442310, "pref_name": "9,9-DIMETHYL-12-PHENYL-8,9,10,12-TETRAHYDRO-BENZO[A]XANTHENE-11-THIONE", "inchikey": "JHLWIZXWQUVYEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22OS/c1-25(2)14-20-24(21(27)15-25)22(17-9-4-3-5-10-17)23-18-11-7-6-8-16(18)12-13-19(23)26-20/h3-13,22H,14-15H2,1-2H3", "smiles": "CC1(C)CC(=S)C2=C(C1)Oc3ccc4ccccc4c3C2c5ccccc5"}, {"compound_id": 3254278, "pref_name": "2-CHLORO-4,6-DINITROANILINE", "inchikey": "LHRIICYSGQGXSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2", "smiles": "Nc1c(cc(cc1Cl)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3244777, "pref_name": "BIS-1,2-(CHLOROMETHOXY)ETHANE", "inchikey": "IDFLGSYEBJNWMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8Cl2O2/c5-3-7-1-2-8-4-6/h1-4H2", "smiles": "ClCOCCOCCl"}, {"compound_id": 2324491, "pref_name": "TEMUTERKIB", "inchikey": "JNPRPMBJODOFEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26)", "smiles": "Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1"}, {"compound_id": 3460522, "pref_name": "N-(3-TRIFLUOROPHENYL)-2-[(2-OXO-3-(4-METHYLPHENYL)-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "SETGPKQGDMSGGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18F3N5O2S/c1-15-9-11-16(12-10-15)22-24(36)32-23-19-7-2-3-8-20(19)31-25(34(23)33-22)37-14-21(35)30-18-6-4-5-17(13-18)26(27,28)29/h2-13H,14H2,1H3,(H,30,35)", "smiles": "Cc1ccc(cc1)C2=NN3C(=Nc4ccccc4C3=NC2=O)SCC(=O)Nc5cccc(c5)C(F)(F)F"}, {"compound_id": 3440018, "pref_name": "DIETHYL 3-METHYL-5-[2-(4-NITROPHENYL)ETHENYL]-1H-PYRROLE-2,4-DICARBOXYLATE", "inchikey": "NZRJGTWLERIZII-DHZHZOJOSA-N", "inchi": "InChI=1S/C19H20N2O6/c1-4-26-18(22)16-12(3)17(19(23)27-5-2)20-15(16)11-8-13-6-9-14(10-7-13)21(24)25/h6-11,20H,4-5H2,1-3H3/b11-8+", "smiles": "CCOC(=O)c1[nH]c(\\C=C\\c2ccc(cc2)[N+](=O)[O-])c(C(=O)OCC)c1C"}, {"compound_id": 3224070, "pref_name": "4-ETHYLPYRIDIN-2-AMINE", "inchikey": "SJWHILBZPGQBJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2/c1-2-6-3-4-9-7(8)5-6/h3-5H,2H2,1H3,(H2,8,9)", "smiles": "CCc1cc(N)[nH+]cc1"}, {"compound_id": 3259763, "pref_name": "BERTOSAMIL", "inchikey": "AOIVZQPSIHOHMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H36N2/c1-15(2)10-20-11-17-13-21(16(3)4)14-18(12-20)19(17)8-6-5-7-9-19/h15-18H,5-14H2,1-4H3", "smiles": "CC(C)CN1CC2CN(CC(C1)C23CCCCC3)C(C)C"}, {"compound_id": 3251192, "pref_name": "NITROVIOLANTHRENE-5,10-DIONE", "inchikey": "JMLRQFUKQHMMLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H15NO4/c36-33-24-4-2-1-3-17(24)18-7-8-19-20-9-10-23-28-15-16(35(38)39)5-6-25(28)34(37)27-14-12-22(30(20)32(23)27)21-11-13-26(33)31(18)29(19)21/h1-15H", "smiles": "[O-][N+](=O)c1ccc2C(=O)c3ccc4c5ccc6C(=O)c7ccccc7c8ccc(c9ccc(c2c1)c3c49)c5c68"}, {"compound_id": 3456962, "pref_name": "1-(5-BROMO-4-CHLORO-2-FLUOROPHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "GJFKFYHWCGUUQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6BrClF3N3O/c1-4-16-18(10(19)17(4)9(14)15)8-2-5(11)6(12)3-7(8)13/h2-3,9H,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(Br)c(Cl)cc2F"}, {"compound_id": 3451724, "pref_name": "N-(2-CHLOROPHENYL)-6-METHYL-2-OXO-4-(1-PHENYLETHYL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "FYCUDLOVPMWADZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3O2/c1-12(14-8-4-3-5-9-14)18-17(13(2)22-20(26)24-18)19(25)23-16-11-7-6-10-15(16)21/h3-12,18H,1-2H3,(H,23,25)(H2,22,24,26)", "smiles": "CC(C1NC(=O)NC(=C1C(=O)Nc2ccccc2Cl)C)c3ccccc3"}, {"compound_id": 3431367, "pref_name": "8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 2,2-DIPHENYLPROPANOATE", "inchikey": "CSVCLUXIZUMABR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO2/c1-23(17-9-5-3-6-10-17,18-11-7-4-8-12-18)22(25)26-21-15-19-13-14-20(16-21)24(19)2/h3-12,19-21H,13-16H2,1-2H3", "smiles": "CN1C2CCC1CC(C2)OC(=O)C(C)(c3ccccc3)c4ccccc4"}, {"compound_id": 3201277, "pref_name": "CARAMELACETAT", "inchikey": "VPKIUOQJQJVLRW-UHFFFAOYSA-N", "smiles": "C(C)(=O)OC=1C(C(OC1C)C)=O"}, {"compound_id": 3459292, "pref_name": "ETHYL-(2E)-2-(2-CARBAMOYLHYDRAZINYLIDENE)-4,6-BIS(4-FLUOROPHENYL)CYCLOHEX-3-ENE-1-CARBOXYLATE", "inchikey": "HWMPXFDQSNIGMT-LGUFXXKBSA-N", "inchi": "InChI=1S/C22H21F2N3O3/c1-2-30-21(28)20-18(14-5-9-17(24)10-6-14)11-15(12-19(20)26-27-22(25)29)13-3-7-16(23)8-4-13/h3-10,12,18,20H,2,11H2,1H3,(H3,25,27,29)/b26-19+", "smiles": "CCOC(=O)C1C(CC(=C/C/1=N\\NC(=O)N)c2ccc(F)cc2)c3ccc(F)cc3"}, {"compound_id": 3227710, "pref_name": "1,3-DIOXAN-5-OL, 2-(2,6-DIMETHYL-1,5-HEPTADIENYL)-", "inchikey": "NUQAIRUKFLHEIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O3/c1-10(2)5-4-6-11(3)7-13-15-8-12(14)9-16-13/h5,7,12-14H,4,6,8-9H2,1-3H3/b11-7+/t12-,13-", "smiles": "CC(=CCC/C(=C/C1OCC(O)CO1)/C)C"}, {"compound_id": 2323917, "pref_name": "METHYLDOPATE", "inchikey": "SVEBYYWCXTVYCR-LBPRGKRZSA-N", "inchi": "InChI=1S/C12H17NO4/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,3,7,13H2,1-2H3/t12-/m0/s1", "smiles": "CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1"}, {"compound_id": 3436867, "pref_name": "2-FLUORO-2',4',6'-TRIHYDROXYCHALCONE", "inchikey": "PCTYWXKXEOMGAS-AATRIKPKSA-N", "inchi": "InChI=1S/C15H11FO4/c16-11-4-2-1-3-9(11)5-6-12(18)15-13(19)7-10(17)8-14(15)20/h1-8,17,19-20H/b6-5+", "smiles": "Oc1cc(O)c(C(=O)\\C=C\\c2ccccc2F)c(O)c1"}, {"compound_id": 3202028, "pref_name": "C14 ALFA OLEFIN SULPHONATE A", "inchikey": "AQAZJLHZPATQOM-FOCLMDBBSA-N", "inchi": "InChI=1S/C16H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h15-16H,2-14H2,1H3,(H,17,18,19)/b16-15+", "smiles": "O=S(/C=C/CCCCCCCCCCCCCC)(O)=O"}, {"compound_id": 3212543, "pref_name": "6-CHLORO-4-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOL-4-YL]AZO]TOLUENE-3-SULPHONIC ACID", "inchikey": "WAVLNUUFXMKMFK-UHFFFAOYSA-N", "inchi": "InChI=1/C17H15ClN4O7S2/c1-9-7-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-3-5-12(6-4-11)30(24,25)26/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29)", "smiles": "O=C1N(N=C(C)C1N=NC2=CC(Cl)=C(C=C2S(=O)(=O)O)C)C3=CC=C(C=C3)S(=O)(=O)O"}, {"compound_id": 3208253, "pref_name": "BENZENESULFONIC ACID, 6-AMINO-3-CHLORO-2-METHYL-", "inchikey": "CIVBLPACFTXHMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClNO3S/c1-4-5(8)2-3-6(9)7(4)13(10,11)12/h2-3H,9H2,1H3,(H,10,11,12)", "smiles": "Cc1c(Cl)ccc(N)c1S(=O)(=O)O"}, {"compound_id": 3232502, "pref_name": "OFTASCEINE", "inchikey": "VTCREYDLZYKOEO-UHFFFAOYNA-N", "inchi": "InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)", "smiles": "OC(=O)CN(CC(=O)O)Cc1cc2c(Oc3c(cc(CN(CC(=O)O)CC(=O)O)c(O)c3)C32OC(=O)c2c3cccc2)cc1O"}, {"compound_id": 3453552, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-3-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ALRQJESKNYAPJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3O/c1-10-13(17)14(20-19-10)15(21)18-9-11-5-7-12(8-6-11)16(2,3)4/h5-8H,9H2,1-4H3,(H,18,21)(H,19,20)", "smiles": "Cc1n[nH]c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl"}, {"compound_id": 3230547, "pref_name": "D-GLUCITOL 1-(BROMOACETATE)", "inchikey": "AAXYNEPPTOVSSR-IXROVEORSA-N", "inchi": "InChI=1S/C8H15BrO7/c9-1-6(13)16-3-5(12)8(15)7(14)4(11)2-10/h4-5,7-8,10-12,14-15H,1-3H2/t4-,5+,7-,8-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)CBr"}, {"compound_id": 3456957, "pref_name": "1-(4-CHLORO-2-FLUORO-5-METHYLPHENYL)-4-(DIFLUOROMETHYL)-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "ZLLXBSVCPPRJBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9ClF3N3O/c1-5-3-9(8(13)4-7(5)12)18-11(19)17(10(14)15)6(2)16-18/h3-4,10H,1-2H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(C)c(Cl)cc2F"}, {"compound_id": 3244768, "pref_name": "TRESTOLONE", "inchikey": "YSGQGNQWBLYHPE-CFUSNLFHSA-N", "inchi": "InChI=1S/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3/t11-,14+,15-,16+,17+,18-,19+/m1/s1", "smiles": "C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21"}, {"compound_id": 3458037, "pref_name": "1-PROPYL-3-{(BIS(2-CHLOROETHYL)AMINO)CARBAMOYL}PYRIDINIUM BROMIDE", "inchikey": "RESZFRRCPCDCCR-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H19Cl2N2O.BrH/c1-2-7-16-8-3-4-12(11-16)13(18)17(9-5-14)10-6-15;/h3-4,8,11H,2,5-7,9-10H2,1H3;1H/q+1;/p-1", "smiles": "[Br-].CCC[n+]1cccc(c1)C(=O)N(CCCl)CCCl"}, {"compound_id": 3445798, "pref_name": "N-(4-FLUORO-BENZYL)-N-[3-(4-OXO-4H-BENZOPYRANE-2-YL)BENZYL]-3-PHENYLACRYLAMIDE", "inchikey": "COPUXTQCGDNTRF-OBGWFSINSA-N", "inchi": "InChI=1S/C32H24FNO3/c33-27-16-13-24(14-17-27)21-34(32(36)18-15-23-7-2-1-3-8-23)22-25-9-6-10-26(19-25)31-20-29(35)28-11-4-5-12-30(28)37-31/h1-20H,21-22H2/b18-15+", "smiles": "Fc1ccc(CN(Cc2cccc(c2)C3=CC(=O)c4ccccc4O3)C(=O)\\C=C\\c5ccccc5)cc1"}, {"compound_id": 3438137, "pref_name": "5-PHENYL-12-(PYRROLIDIN-1-YL)-1,2,5,6,8,9,10,11,12,12ADECAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPINE-1,6-DIONE", "inchikey": "BYVKSBZNMZWONN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N5O2/c27-20-17-18-16(24-11-6-7-12-24)10-4-5-13-25(18)21(28)26(19(17)22-14-23-20)15-8-2-1-3-9-15/h1-3,8-9,14,16,18H,4-7,10-13H2,(H,22,23,27)", "smiles": "O=C1NC=NC2=C1C3C(CCCCN3C(=O)N2c4ccccc4)N5CCCC5"}, {"compound_id": 2321724, "pref_name": "SCYLLITOL", "inchikey": "CDAISMWEOUEBRE-CDRYSYESSA-N", "inchi": "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-", "smiles": "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3255845, "pref_name": "AZIDOMETHYLDIPHENYLSILANE", "inchikey": "ZLKLORXPEQOBBT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13N3Si/c14-16-15-11-17(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17H,11H2", "smiles": "[N-]=[N+]=NC[SiH](C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3241808, "pref_name": "1,2,3,5-TETRAFLUOROBENZENE", "inchikey": "UHHYOKRQTQBKSB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2F4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H", "smiles": "FC=1C=C(F)C(F)=C(F)C1"}, {"compound_id": 3427145, "pref_name": "2-BUTYL-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID METHYL ESTER ", "inchikey": "CRJSQWFUIIZWBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N6O2/c1-3-4-9-25-28-23-16-20(27(34)35-2)14-15-24(23)33(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26-29-31-32-30-26/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30,31,32)", "smiles": "CCCCc1nc2cc(ccc2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)C(=O)OC"}, {"compound_id": 3429190, "pref_name": "METHYL-CARBAMIC ACID 3-[({7-[2-(3,4-DICHLORO-BENZYLIDENE)-3-OXO-2,3-DIHYDRO-BENZOFURAN-6-YLOXY]-HEPTYL}-METHYL-AMINO)-METHYL]-PHENYL ESTER ", "inchikey": "PZMSOLAGWTYVMG-FSGOGVSDSA-N", "inchi": "InChI=1S/C32H34Cl2N2O5/c1-35-32(38)40-25-10-8-9-23(17-25)21-36(2)15-6-4-3-5-7-16-39-24-12-13-26-29(20-24)41-30(31(26)37)19-22-11-14-27(33)28(34)18-22/h8-14,17-20H,3-7,15-16,21H2,1-2H3,(H,35,38)/b30-19-", "smiles": "CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3C(=O)\\C(=C\\c4ccc(Cl)c(Cl)c4)\\Oc3c2)c1"}, {"compound_id": 3256540, "pref_name": "PENTYL D-GLUCOSIDE", "inchikey": "RYIWDDCNJPSPRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h7-15H,2-6H2,1H3", "smiles": "CCCCCOC1OC(CO)C(O)C(O)C1O"}, {"compound_id": 3448181, "pref_name": "4-CHLORO-N-(4-IODOBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "UOGYRRKRXUPVMY-RUDMXATFSA-N", "inchi": "InChI=1S/C16H21ClINO/c1-12(2)10-19(16(20)9-4-13(3)17)11-14-5-7-15(18)8-6-14/h4-9,12-13H,10-11H2,1-3H3/b9-4+", "smiles": "CC(C)CN(Cc1ccc(I)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3447471, "pref_name": "1-METHYLAMINO-2-NITRO-1-[{(5,5-DIMETHYL)TETRAHYDRO-3-FURYL}METHYLAMINO]ETHYLENE", "inchikey": "KXZWGOQCPBGOQO-RMKNXTFCSA-N", "inchi": "InChI=1S/C10H19N3O3/c1-10(2)4-8(7-16-10)5-12-9(11-3)6-13(14)15/h6,8,11-12H,4-5,7H2,1-3H3/b9-6+", "smiles": "CN\\C(=C/[N+](=O)[O-])\\NCC1COC(C)(C)C1"}, {"compound_id": 3431509, "pref_name": "(Z)-2'-METHOXYAURONE", "inchikey": "PAXAAXXKMIUQEF-GDNBJRDFSA-N", "inchi": "InChI=1S/C16H12O3/c1-18-13-8-4-2-6-11(13)10-15-16(17)12-7-3-5-9-14(12)19-15/h2-10H,1H3/b15-10-", "smiles": "COc1ccccc1\\C=C\\2/Oc3ccccc3C2=O"}, {"compound_id": 3438918, "pref_name": "(Z)-3-(3-CHLOROPHENYL)-2-PHENYL-PROP-2ENOIC ACID", "inchikey": "YNPZTXUPORPPOR-UVTDQMKNSA-N", "inchi": "InChI=1S/C15H11ClO2/c16-13-8-4-5-11(9-13)10-14(15(17)18)12-6-2-1-3-7-12/h1-10H,(H,17,18)/b14-10-", "smiles": "OC(=O)\\C(=C/c1cccc(Cl)c1)\\c2ccccc2"}, {"compound_id": 3194439, "pref_name": "3-(2-BROMOETHYL)QUINAZOLINE-2,4(1H,3H)-DIONE", "inchikey": "HDTBGSPQYIYDES-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9BrN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15)", "smiles": "BrCCn1c(=O)[nH]c2c(cccc2)c1=O"}, {"compound_id": 3204807, "pref_name": "2-(3,4-DIHYDROXY-5-METHOXYPHENYL)-3,5,7-TRIHYDROXY-1-BENZOPYRYLIUM CHLORIDE", "inchikey": "CDHVFLGYVBPCNU-UHFFFAOYSA-M", "inchi": "InChI=1/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16;/h2-6H,1H3,(H4-,17,18,19,20,21);1H", "smiles": "[Cl-].OC=1C=C(O)C=2C=C(O)C(=[O+]C2C1)C=3C=C(O)C(O)=C(OC)C3"}, {"compound_id": 3453956, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-2-CHLORO-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "SHJGYGDSHYNHFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O2/c1-13-11-14(2)17(21)16(12-13)19(25)23(20(3,4)5)22-18(24)15-9-7-6-8-10-15/h6-12H,1-5H3,(H,22,24)", "smiles": "Cc1cc(C)c(Cl)c(c1)C(=O)N(NC(=O)c2ccccc2)C(C)(C)C"}, {"compound_id": 3236792, "pref_name": "1-(4-(METHYLSULPHONYL)PHENYL)ETHAN-1-ONE", "inchikey": "KAVZYDHKJNABPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H,1-2H3", "smiles": "CC(=O)c1ccc(cc1)S(=O)(=O)C"}, {"compound_id": 2125289, "pref_name": "SORAFENIB TOSYLATE", "inchikey": "IVDHYUQIDRJSTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClF3N4O3.C7H8O3S/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10)", "smiles": "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1"}, {"compound_id": 3234818, "pref_name": "PHENOL, 2-CHLORO-4,6-DINITRO-", "inchikey": "PCBCIXWBAPIVDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H", "smiles": "Oc1c(cc(cc1Cl)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3194467, "pref_name": "TP_9464", "inchikey": "NOZUHTFDMJUFCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4HF9O/c5-1(2(6,7)8,3(9,10)11)4(12,13)14/h14H", "smiles": "OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 2125550, "pref_name": "TROPICAMIDE", "inchikey": "BGDKAVGWHJFAGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3", "smiles": "CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1"}, {"compound_id": 3455204, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-(2-METHYL-4-(PERFLUOROPROPAN-2-YL)PHENYL)PHTHALAMIDE", "inchikey": "ZLJFQMUQDTXARJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20F7IN2O2/c1-11-10-12(20(23,21(24,25)26)22(27,28)29)8-9-15(11)31-17(33)13-6-5-7-14(30)16(13)18(34)32-19(2,3)4/h5-10H,1-4H3,(H,31,33)(H,32,34)", "smiles": "Cc1cc(ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)C)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3444019, "pref_name": "3-ISOPROPYL 5-METHYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "AOLAQDUHDBFMAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O4/c1-7-11-21-15(16(19)22-11)14-12(17(23)25-6)9(4)20-10(5)13(14)18(24)26-8(2)3/h8,14,20H,7H2,1-6H3,(H,21,22)", "smiles": "CCc1nc(Cl)c([nH]1)C2C(=C(C)NC(=C2C(=O)OC(C)C)C)C(=O)OC"}, {"compound_id": 3261452, "pref_name": "HMMM TP375", "inchikey": "UPFQVJAGBXCQOE-UHFFFAOYSA-N", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)C=O"}, {"compound_id": 3441153, "pref_name": "6-CHLORO-2-(3-NITROPHENYL)CHROMAN-4-ONE", "inchikey": "YILUXQNZKZKHBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClNO4/c16-10-4-5-14-12(7-10)13(18)8-15(21-14)9-2-1-3-11(6-9)17(19)20/h1-7,15H,8H2", "smiles": "[O-][N+](=O)c1cccc(c1)C2CC(=O)c3cc(Cl)ccc3O2"}, {"compound_id": 3256307, "pref_name": "4-PIPERIDINOL, 1-HYDROXY-2,2,6,6-TETRAMETHYL-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (3:1) (SALT)", "inchikey": "TXXNVPVRPSACBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3", "smiles": "CC1(C)CC(O)CC(C)(C)N1O.CC1(C)CC(O)CC(C)(C)N1O.CC1(C)CC(O)CC(C)(C)N1O.OC(=O)CC(O)(CC(O)=O)C(O)=O"}, {"compound_id": 2324827, "pref_name": "CANNABIDIOL ACID", "inchikey": "WVOLTBSCXRRQFR-DLBZAZTESA-N", "inchi": "InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)O)c1O"}, {"compound_id": 2320722, "pref_name": "LETEPRINIM POTASSIUM", "inchikey": "MICLTPPSCUXHJT-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H13N5O4.K/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22;/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22);/q;+1/p-1", "smiles": "O=C(CCn1cnc2c(=O)[nH]cnc21)Nc1ccc(C(=O)[O-])cc1.[K+]"}, {"compound_id": 3222942, "pref_name": "BIS(2-PYRIDYL) KETONE", "inchikey": "QPOWUYJWCJRLEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2O/c14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10/h1-8H", "smiles": "O=C(c1ccccn1)c1ncccc1"}, {"compound_id": 3460210, "pref_name": "7-[4-(BENZYLAMINO-METHYL)-[1,2,3]TRIAZOL-1-YL]-1-CYCLOPROPYL-6-FLUORO-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "IPWYVPPLXIWGMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20FN5O3/c24-19-8-17-20(28(16-6-7-16)13-18(22(17)30)23(31)32)9-21(19)29-12-15(26-27-29)11-25-10-14-4-2-1-3-5-14/h1-5,8-9,12-13,16,25H,6-7,10-11H2,(H,31,32)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(CNCc5ccccc5)nn4"}, {"compound_id": 3437571, "pref_name": "5-((4-(DIMETHYLAMINO)-2-METHYLPHENYLAMINO)(HEPTAN-2-YL(4-ISOPENTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "NCMBHBXJRAKPLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H51N3O4/c1-10-11-12-13-26(5)38(23-28-18-16-27(17-19-28)15-14-24(2)3)32(31-33(39)41-35(6,7)42-34(31)40)36-30-21-20-29(37(8)9)22-25(30)4/h16-22,24,26,36H,10-15,23H2,1-9H3", "smiles": "CCCCCC(C)N(Cc1ccc(CCC(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3C)N(C)C"}, {"compound_id": 3251670, "pref_name": "1-(TERT-BUTYL)PYRROLIDIN-2-ONE", "inchikey": "LUVQSCCABURXJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO/c1-8(2,3)9-6-4-5-7(9)10/h4-6H2,1-3H3", "smiles": "CC(C)(C)N1CCCC1=O"}, {"compound_id": 2124827, "pref_name": "OMADACYCLINE TOSYLATE", "inchikey": "SETFNHZTVGTBHC-XGLFQKEBSA-N", "inchi": "InChI=1S/C29H40N4O7.C7H8O3S/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34;1-6-2-4-7(5-3-6)11(8,9)10/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39);2-5H,1H3,(H,8,9,10)/t13-,16-,21-,29-;/m0./s1", "smiles": "CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cc1ccc(S(=O)(=O)O)cc1"}, {"compound_id": 3226064, "pref_name": "PROPANAL, 2,2-DIMETHYL-", "inchikey": "FJJYHTVHBVXEEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3", "smiles": "CC(C)(C)C=O"}, {"compound_id": 3457084, "pref_name": "2-(4-CHLOROPHENYL)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "YOTPXGBLXFHPTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClNS2/c12-10-4-2-9(3-5-10)11(8-13)14-6-1-7-15-11/h2-5H,1,6-7H2", "smiles": "Clc1ccc(cc1)C2(SCCCS2)C#N"}, {"compound_id": 3235518, "pref_name": "5-ACETYL-2,3-DIMETHYLPYRAZINE", "inchikey": "PHIMZXOSIVXOQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O/c1-5-6(2)10-8(4-9-5)7(3)11/h4H,1-3H3", "smiles": "CC1=NC=C(N=C1C)C(=O)C"}, {"compound_id": 3447353, "pref_name": "22,23-DIHYDRO-7-KETO-11-METHOXYAZADIRACHTIN", "inchikey": "IWBVOBJGMOLADZ-SDVDZUPCSA-N", "inchi": "InChI=1S/C36H46O16/c1-9-16(2)25(39)50-19-13-20(49-17(3)37)33(27(40)43-6)14-47-22-23(33)32(19)15-48-35(45-8,28(41)44-7)26(32)30(4,24(22)38)36-21-12-18(31(36,5)52-36)34(42)10-11-46-29(34)51-21/h9,18-23,26,29,42H,10-15H2,1-8H3/b16-9+/t18-,19+,20-,21+,22-,23-,26+,29+,30-,31+,32+,33+,34+,35+,36+/m1/s1", "smiles": "COC(=O)[C@]12CO[C@@H]3[C@@H]1[C@]4(CO[C@@](OC)([C@H]4[C@@](C)(C3=O)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OCC[C@]78O)C(=O)OC)[C@H](C[C@H]2OC(=O)C)OC(=O)\\C(=C\\C)\\C"}, {"compound_id": 3195424, "pref_name": "1-(2-NAPHTHYL)PROPAN-1-ONE", "inchikey": "QLYPHTMKMPIJNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O/c1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3", "smiles": "CCC(=O)c1cc2c(cccc2)cc1"}, {"compound_id": 3222772, "pref_name": "2-METHYL-2-BUTENE", "inchikey": "BKOOMYPCSUNDGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3", "smiles": "CC=C(C)C"}, {"compound_id": 3211956, "pref_name": "2,2'-BIOXIRANE", "inchikey": "ZFIVKAOQEXOYFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/m1/s1", "smiles": "C1OC1C1CO1"}, {"compound_id": 3253084, "pref_name": "D-(-)-THREOSE", "inchikey": "YTBSYETUWUMLBZ-QWWZWVQMSA-N", "inchi": "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1", "smiles": "OC[C@@H](O)[C@H](O)C=O"}, {"compound_id": 3438406, "pref_name": "(S)-METHYL 2-((2E,4E)-5-(BENZO[D][1,3]DIOXOL-5-YL)PENTA-2,4-DIENAMIDO)-3-METHYLBUTANOATE", "inchikey": "DLGZWMIOYIHKDN-LTHZIQSVSA-N", "inchi": "InChI=1S/C18H21NO5/c1-12(2)17(18(21)22-3)19-16(20)7-5-4-6-13-8-9-14-15(10-13)24-11-23-14/h4-10,12,17H,11H2,1-3H3,(H,19,20)/b6-4+,7-5+/t17-/m0/s1", "smiles": "COC(=O)[C@@H](NC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1)C(C)C"}, {"compound_id": 3224528, "pref_name": "4-CYCLOHEXYLBENZOIC ACID", "inchikey": "QCIWHVKGVVQHIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)", "smiles": "OC(=O)c1ccc(cc1)C1CCCCC1"}, {"compound_id": 3433202, "pref_name": "O,O-DIMETHYL ALPHA-(2,3-DIMETHYLPHENOXYACETOXY)BENZYLPHOSPHONATE", "inchikey": "ARGWLNZTLLBKHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23O6P/c1-14-9-8-12-17(15(14)2)24-13-18(20)25-19(26(21,22-3)23-4)16-10-6-5-7-11-16/h5-12,19H,13H2,1-4H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cccc(C)c1C)c2ccccc2"}, {"compound_id": 3244812, "pref_name": "N2,N2-DIMETHYLPROPANE-1,2-DIAMINE", "inchikey": "WNLWBCIUNCAMPH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H14N2/c1-5(4-6)7(2)3/h5H,4,6H2,1-3H3", "smiles": "NCC(N(C)C)C"}, {"compound_id": 3226794, "pref_name": "DIMETHOXYMETHYLPHENYLSILANE", "inchikey": "FNLUYENEAPLWBT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O2Si/c1-10-9(11-2)12-8-6-4-3-5-7-8/h3-7,9H,12H2,1-2H3", "smiles": "O(C)C(OC)[SiH2]C=1C=CC=CC1"}, {"compound_id": 3241626, "pref_name": "2-HEPTANONE", "inchikey": "CATSNJVOTSVZJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3", "smiles": "CCCCCC(C)=O"}, {"compound_id": 3203965, "pref_name": "1H,1H-HEPTAFLUOROBUTYL EPOXIDE", "inchikey": "YXNWXQYDINSHJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5F7O/c7-4(8,1-3-2-14-3)5(9,10)6(11,12)13/h3H,1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)CC1CO1"}, {"compound_id": 2127987, "pref_name": "RADEZOLID", "inchikey": "BTTNOGHPGJANSW-IBGZPJMESA-N", "inchi": "InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/t19-/m0/s1", "smiles": "CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cnn[nH]4)cc3)c(F)c2)C(=O)O1"}, {"compound_id": 3225359, "pref_name": "3-(N-ETHYL-M-TOLUIDINO)PROPANE-1,2-DIOL", "inchikey": "SJLAXYZNPAEOOM-UHFFFAOYSA-N", "inchi": 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"inchi": "InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1", "smiles": "O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4cc(C(F)(F)F)ccc4[nH]3)ccnc2N1"}, {"compound_id": 3258786, "pref_name": "DISODIUM 5-(ACETYLAMINO)-3-[(DIMETHYLPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "JWHXSGCFOVKBKJ-UHFFFAOYSA-L", "inchi": "InChI=1/C20H19N3O8S2.2Na/c1-10-5-4-6-15(11(10)2)22-23-19-17(33(29,30)31)8-13-7-14(32(26,27)28)9-16(21-12(3)24)18(13)20(19)25;;/h4-9,25H,1-3H3,(H,21,24)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=CC(=C3C)C)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C"}, {"compound_id": 3232812, "pref_name": "ADVANTAME", "inchikey": "YTKBWWKAVMSYHE-OALUTQOASA-N", "inchi": 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"CCC1(C)Oc2ccc(O)cc2C3=C1[Se]N=N3"}, {"compound_id": 3445108, "pref_name": "((+/-)-1,2-DIHYDROACENAPHTHYLEN-1-YL 4-CHLORO-3-NITROBENZOATE", "inchikey": "LGEZDTCWVFHPCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12ClNO4/c20-15-8-7-13(9-16(15)21(23)24)19(22)25-17-10-12-5-1-3-11-4-2-6-14(17)18(11)12/h1-9,17H,10H2", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)C(=O)OC2Cc3cccc4cccc2c34"}, {"compound_id": 3430091, "pref_name": "NOPOL", "inchikey": "ROKSAUSPJGWCSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3", "smiles": "CC1(C)C2CC=C(CCO)C1C2"}, {"compound_id": 3231770, "pref_name": "2-BUTANONE, 4-DIETHYLAMINO-", "inchikey": "XLEOCTUCGZANAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO/c1-4-9(5-2)7-6-8(3)10/h4-7H2,1-3H3", "smiles": "CCN(CC)CCC(=O)C"}, {"compound_id": 3218490, "pref_name": "[DMADDA5]MC-RR", "inchikey": "QNXSMJGNFUUQFQ-BLNINCLDSA-N", "inchi": 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{"compound_id": 3243295, "pref_name": "3-[(4-ANILINOPHENYL)AZO]BENZENESULPHONIC ACID", "inchikey": "HLISYGBBLOOIQF-UHFFFAOYSA-N", "inchi": "InChI=1/C18H15N3O3S/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14/h1-13,19H,(H,22,23,24)", "smiles": "OS(=O)(=O)c3cccc(N=Nc2ccc(Nc1ccccc1)cc2)c3"}, {"compound_id": 3443901, "pref_name": "NICOTINIC ACID(3-METHOXY-4-HYDROXY-BENZYLIDENE)-HYDRAZIDE", "inchikey": "VYXBDHYGMAUSCC-LZYBPNLTSA-N", "inchi": "InChI=1S/C14H13N3O3/c1-20-13-7-10(4-5-12(13)18)8-16-17-14(19)11-3-2-6-15-9-11/h2-9,18H,1H3,(H,17,19)/b16-8+", "smiles": "COc1cc(\\C=N\\NC(=O)c2cccnc2)ccc1O"}, {"compound_id": 3252394, "pref_name": "TEI 9090", "inchikey": "QIGRQPVOWVHYBT-KABTVRTISA-N", "inchi": "InChI=1S/C22H36O4/c1-3-4-5-9-18(23)11-12-19-20-14-16(13-17(20)15-21(19)24)8-6-7-10-22(25)26-2/h11-13,17-21,23-24H,3-10,14-15H2,1-2H3/b12-11+/t17-,18-,19+,20-,21+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2C=C(CCCCC(=O)OC)C[C@H]12"}, {"compound_id": 3454174, "pref_name": "4-CHLORO-3-ETHYL-N-((6-ISOPROPOXYPYRIDIN-3-YL)METHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "QOCZVIRGVMXZGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN4O2/c1-5-12-14(17)15(21(4)20-12)16(22)19-9-11-6-7-13(18-8-11)23-10(2)3/h6-8,10H,5,9H2,1-4H3,(H,19,22)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(OC(C)C)nc2)c1Cl"}, {"compound_id": 3253688, "pref_name": "2-(ETHOXYMETHYL)PHENOL", "inchikey": "GNNUWFUVNWRCEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3", "smiles": "CCOCC1=CC=CC=C1O;CCOCc1ccccc1O"}, {"compound_id": 3199401, "pref_name": "6-CHLORO-2-NITROBENZONITRILE", "inchikey": "ZHLCARBDIRRRHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3ClN2O2/c8-6-2-1-3-7(10(11)12)5(6)4-9/h1-3H", "smiles": "[O-][N+](=O)c1c(C#N)c(Cl)ccc1"}, {"compound_id": 2126979, "pref_name": "IFETROBAN", "inchikey": "BBPRUNPUJIUXSE-DXKRWKNPSA-N", "inchi": "InChI=1S/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/t18-,20-,21+,23-/m0/s1", "smiles": "CCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)O)[C@@H]3CC[C@H]2O3)n1"}, {"compound_id": 3236280, "pref_name": "2,2'-[[2-ETHYL-2-(HYDROXYMETHYL)PROPANE-1,3-DIYL]BIS(OXYMETHYLENE)]BIS[2-ETHYLPROPANE-1,3-DIOL]", "inchikey": "AJXQSAYQHHODGY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H38O7/c1-4-16(7-19,8-20)12-24-14-18(6-3,11-23)15-25-13-17(5-2,9-21)10-22/h19-23H,4-15H2,1-3H3", "smiles": "OCC(CO)(COCC(CO)(COCC(CO)(CO)CC)CC)CC"}, {"compound_id": 3224353, "pref_name": "PHENOL, 5-BROMO-2-METHOXY-", "inchikey": "OLSJHVZRUFFIPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,1H3", "smiles": "COc1c(O)cc(Br)cc1"}, {"compound_id": 3450736, "pref_name": "6-(4-FLUOROPHENYL)-4,5-DIHYDRO-4-(3-NITROPHENYL)-2HINDAZOL-3-OL", "inchikey": "IJNFVVCHJFYBRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14FN3O3/c20-14-6-4-11(5-7-14)13-9-16(18-17(10-13)21-22-19(18)24)12-2-1-3-15(8-12)23(25)26/h1-8,10,16H,9H2,(H2,21,22,24)", "smiles": "Oc1[nH]nc2C=C(CC(c3cccc(c3)[N+](=O)[O-])c12)c4ccc(F)cc4"}, {"compound_id": 3237962, "pref_name": "BENZOIC ACID, [1-[4-[(3-AMINO-2,3,6-TRIDEOXY-A-L-LYXO-HEXOPYRANOSYL)OXY]-1,2,3,4,6,11-HEXAHYDRO-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-2-NAPHTHACENYL]ETHYLIDENE]HYDRAZIDE, MONOHYDROCHLORIDE, (2S-CIS)-", "inchikey": "WKTBYPMAFFTBMI-AKJGBJSOSA-N", "inchi": "InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15-16,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3/b37-36+/t15?,16?,20?,22-,23?,28?,34-/m0/s1", "smiles": "[Cl-].COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)/C(C)=N/NC(=O)c6ccccc6.[H+];COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)/C(C)=N/NC(=O)c6ccccc6"}, {"compound_id": 3196089, "pref_name": "P-HYDROXYCINNAMONITRILE", "inchikey": "RZROIDXECXAOTO-OWOJBTEDSA-N", "inchi": "InChI=1/C9H7NO/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,11H", "smiles": "N#CC=CC1=CC=C(O)C=C1"}, {"compound_id": 3212122, "pref_name": "THEBAINE", "inchikey": "FQXXSQDCDRQNQE-VMDGZTHMSA-N", "inchi": "InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1", "smiles": "COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45"}, {"compound_id": 3451787, "pref_name": "1-(P-FLUOROPHENYL)-2-(P-FLUOROPHENYLDIAZO)-4,4,4-TRIFLUOROBUTANE-1,3-DIONE", "inchikey": "KNCFFHJPEHNREA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F5N2O2/c17-10-3-1-9(2-4-10)14(24)13(15(25)16(19,20)21)23-22-12-7-5-11(18)6-8-12/h1-8,13,22-23H", "smiles": "Fc1ccc(NNC(C(=O)c2ccc(F)cc2)C(=O)C(F)(F)F)cc1"}, {"compound_id": 3210990, "pref_name": "ACETAMIDE, N-[4-[[2-NITRO-4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]PHENYL]-", "inchikey": "VWDGUPKIGZINGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N6O5/c1-13(27)21-14-2-4-15(5-3-14)22-19-11-8-17(12-20(19)26(30)31)24-23-16-6-9-18(10-7-16)25(28)29/h2-12,22H,1H3,(H,21,27)/b24-23+", "smiles": "CC(=O)Nc1ccc(Nc2ccc(cc2[N+](=O)[O-])N=Nc2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3250916, "pref_name": "METHYLHYDROQUINONE", "inchikey": "CNHDIAIOKMXOLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3", "smiles": "Cc1cc(O)ccc1O"}, {"compound_id": 3205711, "pref_name": "LAPACHOL", "inchikey": "CIEYTVIYYGTCCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3", "smiles": "CC(=CCC1=C(O)c2c(cccc2)C(=O)C1=O)C"}, {"compound_id": 3260110, "pref_name": "4-(2-AMINOPROPYL)-2-METHOXYPHENOL", "inchikey": "GPBOYXOSSQEJBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO2/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6-7,12H,5,11H2,1-2H3", "smiles": "CC(CC1=CC(=C(C=C1)O)OC)N"}, {"compound_id": 3216391, "pref_name": "4-HYDROXYPHENYLSULFONIC ACID", "inchikey": "FEPBITJSIHRMRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)", "smiles": "Oc1ccc(cc1)S(O)(=O)=O"}, {"compound_id": 3445407, "pref_name": "2-(2-(2-(2-(3-(1-(4-ISOBUTYLPHENYL)ETHYL)-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YL)PHENYL)ACETYL)HYDRAZINYL)-2-OXOETHYL NITRATE", "inchikey": "USLUQCDBVZVJQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N6O5S/c1-15(2)12-17-8-10-18(11-9-17)16(3)23-27-28-24(36)29(23)20-7-5-4-6-19(20)13-21(31)25-26-22(32)14-35-30(33)34/h4-11,15-16H,12-14H2,1-3H3,(H,25,31)(H,26,32)(H,28,36)", "smiles": "CC(C)Cc1ccc(cc1)C(C)C2=NNC(=S)N2c3ccccc3CC(=O)NNC(=O)CO[N+](=O)[O-]"}, {"compound_id": 3222427, "pref_name": "DISODIUM 1-HEXADECYL 2-SULPHONATOSUCCINATE", "inchikey": "WSOLVYCTMKJMBJ-UHFFFAOYSA-L", "inchi": "InChI=1/C20H38O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-20(23)18(17-19(21)22)28(24,25)26;;/h18H,2-17H2,1H3,(H,21,22)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])CC(C(=O)OCCCCCCCCCCCCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3435425, "pref_name": "N-(4-CHLORO-2-(2-((6-CHLOROPYRIDIN-3-YL)METHYL)HYDRAZINECARBONYL)-6-METHYLPHENYL)PIVALAMIDE", "inchikey": "UQSJVSOBIRFBIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22Cl2N4O2/c1-11-7-13(20)8-14(16(11)24-18(27)19(2,3)4)17(26)25-23-10-12-5-6-15(21)22-9-12/h5-9,23H,10H2,1-4H3,(H,24,27)(H,25,26)", "smiles": "Cc1cc(Cl)cc(C(=O)NNCc2ccc(Cl)nc2)c1NC(=O)C(C)(C)C"}, {"compound_id": 3445701, "pref_name": "2-(1,3-BENZOTHIAZOL-2-YLSULFANYL)-N'-[4-(4-CHLORO-3-METHYLPHENOXY)BENZYLIDENE]ACETOHYDRAZIDE", "inchikey": "BIDYLJGAIBCTPJ-DHRITJCHSA-N", "inchi": "InChI=1S/C23H18ClN3O2S2/c1-15-12-18(10-11-19(15)24)29-17-8-6-16(7-9-17)13-25-27-22(28)14-30-23-26-20-4-2-3-5-21(20)31-23/h2-13H,14H2,1H3,(H,27,28)/b25-13+", "smiles": "Cc1cc(Oc2ccc(\\C=N\\NC(=O)CSc3nc4ccccc4s3)cc2)ccc1Cl"}, {"compound_id": 3202847, "pref_name": "OCTADECYL (9Z,12Z,15Z)-9,12,15-OCTADECATRIENOATE", "inchikey": "QQRQYDIHHZSQOG-HLMRNWPHSA-N", "inchi": "InChI=1/C36H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20H,3-5,7,9-11,13,15-17,19,21-35H2,1-2H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCC)CCCCCCCC=CCC=CCC=CCC"}, {"compound_id": 3430256, "pref_name": "MANDIPROPAMID", "inchikey": "KWLVWJPJKJMCSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)", "smiles": "COc1cc(CCNC(=O)C(OCC#C)c2ccc(Cl)cc2)ccc1OCC#C"}, {"compound_id": 3427084, "pref_name": "E-DOXEPIN", "inchikey": "ODQWQRRAPPTVAG-GZTJUZNOSA-N", "inchi": "InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+", "smiles": "CN(C)CC\\C=C\\1/c2ccccc2COc3ccccc13"}, {"compound_id": 3214461, "pref_name": "ANDROSTERONE TOSYLATE", "inchikey": "HNTMKSKJRZRWKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36O4S/c1-17-4-7-20(8-5-17)31(28,29)30-19-12-14-25(2)18(16-19)6-9-21-22-10-11-24(27)26(22,3)15-13-23(21)25/h4-5,7-8,18-19,21-23H,6,9-16H2,1-3H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC23)C1"}, {"compound_id": 3199058, "pref_name": "DI-TERT-BUTYL DIPEROXYPHTHALATE", "inchikey": "QZYRMODBFHTNHF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22O6/c1-15(2,3)21-19-13(17)11-9-7-8-10-12(11)14(18)20-22-16(4,5)6/h7-10H,1-6H3", "smiles": "O=C(OOC(C)(C)C)C=1C=CC=CC1C(=O)OOC(C)(C)C"}, {"compound_id": 3447863, "pref_name": "2-(4-METHYLPHENYL)SULFONYLHYDRAZONO-3-(2',3',4',6'-TETRA-O-ACETYL-BETA-D-GLUCOPYRANOSYL)THIAZOLIDINE-4-ONE", "inchikey": "DBNRWHPPRQAOTC-SMCZYNAUSA-N", "inchi": "InChI=1S/C24H29N3O12S2/c1-12-6-8-17(9-7-12)41(33,34)26-25-24-27(19(32)11-40-24)23-22(38-16(5)31)21(37-15(4)30)20(36-14(3)29)18(39-23)10-35-13(2)28/h6-9,18,20-23,26H,10-11H2,1-5H3/b25-24-/t18-,20-,21+,22-,23-/m1/s1", "smiles": "CC(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)N2C(=O)CS/C/2=N\\NS(=O)(=O)c3ccc(C)cc3"}, {"compound_id": 3440639, "pref_name": "(Z)-3-AMINO-4,4,4-TRIFLUORO-1-(4-HYDROXYPHENYL)BUT-2-EN-1-ONE", "inchikey": "YSSGMUPQIDHXBB-UITAMQMPSA-N", "inchi": "InChI=1S/C10H8F3NO2/c11-10(12,13)9(14)5-8(16)6-1-3-7(15)4-2-6/h1-5,15H,14H2/b9-5-", "smiles": "N\\C(=C/C(=O)c1ccc(O)cc1)\\C(F)(F)F"}, {"compound_id": 2126629, "pref_name": "ERITORAN TETRASODIUM", "inchikey": "FEMINZOAAWPBPP-RHMAUSBNSA-J", "inchi": "InChI=1S/C66H126N2O19P2.4Na/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2;;;;/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78);;;;/q;4*+1/p-4/b26-25-;;;;/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;;;/m1..../s1", "smiles": "CCCCCC/C=C\\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)([O-])[O-])[C@@H]1OCC[C@@H](CCCCCCC)OC.[Na+].[Na+].[Na+].[Na+]"}, {"compound_id": 3427996, "pref_name": "(1-PHOSPHONO-2-PYRIDIN-3-YL-ETHYL)-PHOSPHONIC ACID ", "inchikey": "KZMOFWIRXNQJET-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)4-6-2-1-3-8-5-6/h1-3,5,7H,4H2,(H2,9,10,11)(H2,12,13,14)", "smiles": "OP(=O)(O)C(Cc1cccnc1)P(=O)(O)O"}, {"compound_id": 3199800, "pref_name": "3,5,6-TRI-O-.BENZYL-1,2-O-ISOPROPYLIDENE-\u00ce\u00b1-D-GLUCOFURANOSE", "inchikey": "RNPMTPOOMRPILB-XYPQWYOHSA-N", "inchi": "InChI=1S/C30H34O6/c1-30(2)35-28-27(33-20-24-16-10-5-11-17-24)26(34-29(28)36-30)25(32-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-29H,18-21H2,1-2H3/t25-,26-,27+,28-,29-/m1/s1", "smiles": "CC1(C)O[C@H]2O[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1"}, {"compound_id": 3260601, "pref_name": "DODECYL ACETATE", "inchikey": "VZWGRQBCURJOMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(C)=O"}, {"compound_id": 3202972, "pref_name": "4-PHENYLCYCLOHEXYLAMINE", "inchikey": "SJISCEAZUHNOMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11-12H,6-9,13H2/t11-,12+", "smiles": "NC1CCC(CC1)c1ccccc1"}, {"compound_id": 2123779, "pref_name": "DUVELISIB", "inchikey": "SJVQHLPISAIATJ-ZDUSSCGKSA-N", "inchi": "InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1", "smiles": "C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1"}, {"compound_id": 3430587, "pref_name": "3-(3'METHOXYBENZYLIDENYL)-2,3-DIHYDRO-4H-1-BENZOPYRAN-4-ONE ", "inchikey": "KINCTXZFCJAUIZ-UKTHLTGXSA-N", "inchi": "InChI=1S/C17H14O3/c1-19-14-6-4-5-12(10-14)9-13-11-20-16-8-3-2-7-15(16)17(13)18/h2-10H,11H2,1H3/b13-9+", "smiles": "COc1cccc(\\C=C\\2/COc3ccccc3C2=O)c1"}, {"compound_id": 3445890, "pref_name": "4,4'-(1E,10E)-2,2'-(1-HYDRAZINYL-1H-PYRAZOLE-3,5-DIYL)-BIS-(ETHANE-2,1-DIYL)-BIS-(2-METHOXY-PHENOL)", "inchikey": "ZYUOJHPYJDHEIW-FCXRPNKRSA-N", "inchi": "InChI=1S/C21H22N4O4/c1-28-20-11-14(5-9-18(20)26)3-7-16-13-17(25(23-16)24-22)8-4-15-6-10-19(27)21(12-15)29-2/h3-13,24,26-27H,22H2,1-2H3/b7-3+,8-4+", "smiles": "COc1cc(\\C=C\\c2cc(\\C=C\\c3ccc(O)c(OC)c3)n(NN)n2)ccc1O"}, {"compound_id": 3220288, "pref_name": "(2R-TRANS)-2,3-DIHYDRO-3,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4-BENZOPYRONE", "inchikey": "VSJCDPYIMBSOKN-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H", "smiles": "O=C1C2=CC=C(O)C=C2OC(C3=CC(O)=C(O)C(O)=C3)C1O"}, {"compound_id": 3260459, "pref_name": "2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYLINDOL-3-YL]-N-(2-HYDROXY-2-PHENYLETHYL)ACETAMIDE", "inchikey": "AOIQKSHKQIJFMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25ClN2O4/c1-17-22(15-26(32)29-16-25(31)18-6-4-3-5-7-18)23-14-21(34-2)12-13-24(23)30(17)27(33)19-8-10-20(28)11-9-19/h3-14,25,31H,15-16H2,1-2H3,(H,29,32)", "smiles": "Cc1c(CC(=NCC(c2ccccc2)O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC"}, {"compound_id": 3257201, "pref_name": "4-BENZYLIDENE-2,6-DI-TERT-BUTYLCYCLOHEXA-2,5-DIEN-1-ONE", "inchikey": "HCUWXYBKPSKTAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3", "smiles": "CC(C)(C)C1=CC(=Cc2ccccc2)C=C(C1=O)C(C)(C)C"}, {"compound_id": 3453793, "pref_name": "N'-((Z)-3-CHLOROALLYLOXY)-N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)FORMIMIDAMIDE", "inchikey": "CMXPMLIGUFKQOV-HYXAFXHYSA-N", "inchi": "InChI=1S/C13H11Cl3N2O/c1-2-4-11-12(15)7-10(8-13(11)16)17-9-18-19-6-3-5-14/h1,3,5,7-9H,4,6H2,(H,17,18)/b5-3-", "smiles": "Cl\\C=C/CO\\N=C\\Nc1cc(Cl)c(CC#C)c(Cl)c1"}, {"compound_id": 3232030, "pref_name": "2-PYRIMIDINAMINE, 5-CHLORO-", "inchikey": "OQZMDDKDHRIGDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4ClN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)", "smiles": "Nc1ncc(Cl)cn1"}, {"compound_id": 3233065, "pref_name": "2-((CARBOXYMETHYL)THIO)-4,5-DIMETHOXYBENZOIC ACID", "inchikey": "PYMSTJLTQHAJIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O6S/c1-16-7-3-6(11(14)15)9(4-8(7)17-2)18-5-10(12)13/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15)", "smiles": "COc1cc(SCC(=O)O)c(cc1OC)C(=O)O"}, {"compound_id": 3195272, "pref_name": "DICHLOROMETHANOL", "inchikey": "GJYVZUKSNFSLCL-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2Cl2O/c2-1(3)4/h1,4H", "smiles": "C(Cl)(Cl)O"}, {"compound_id": 3198586, "pref_name": "AMISULPRIDE-MET 38 -603", "inchikey": "FEBHEGDBMMKFMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H39ClN4O11S/c1-4-30(26,25-21(35)19(33)20(34)22(41-25)24(37)29-12-18(31)32)8-6-7-13(30)11-28-23(36)14-9-17(42(38,39)5-2)15(27)10-16(14)40-3/h9-10,13,19-22,25,33-35H,4-8,11-12,27H2,1-3H3,(H,28,36)(H,29,37)(H,31,32)", "smiles": "S(=O)(c1c(N)cc(OC)c(C(NCC2N(C3C(C(C(C(O3)C(NCC(O)=O)=O)O)O)O)(CCC2)(Cl)CC)=O)c1)(CC)=O"}, {"compound_id": 3242485, "pref_name": "3,3,5,5-TETRAMETHYLCYCLOHEXANOL", "inchikey": "PIQXIIHPQBQVTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-9(2)5-8(11)6-10(3,4)7-9/h8,11H,5-7H2,1-4H3", "smiles": "CC1(C)CC(O)CC(C)(C)C1"}, {"compound_id": 3193737, "pref_name": "P-NITROPHENYL 6-DEOXY-A-L-GALACTOPYRANOSIDE", "inchikey": "YILIDCGSXCGACV-SQKFTNEHSA-N", "inchi": "InChI=1/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3", "smiles": "O=[N+]([O-])C1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1"}, {"compound_id": 3434937, "pref_name": "N-METHYL-2-PYRROLECARBOXALDEHYDE", "inchikey": "OUKQTRFCDKSEPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3", "smiles": "Cn1cccc1C=O"}, {"compound_id": 3208644, "pref_name": "1H-BENZ[F]INDENE-1,3(2H)-DIONE, 5,6,7,8-TETRABROMO-2-(3-HYDROXY-2-QUINOLINYL)-", "inchikey": "XQJAONCBMFGBCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H9Br4NO3/c23-16-9-6-11-12(7-10(9)17(24)19(26)18(16)25)22(30)15(21(11)29)20-14(28)5-8-3-1-2-4-13(8)27-20/h1-7,15,28H", "smiles": "Oc1c(nc2ccccc2c1)C1C(=O)c2cc3c(cc2C1=O)c(Br)c(Br)c(Br)c3Br"}, {"compound_id": 3224027, "pref_name": "3-ETHOXY-4-ETHOXYCARBONYLPHENYLACETIC ACID", "inchikey": "OTGSESBEJUHCES-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)", "smiles": "CCOC(=O)c1ccc(CC(O)=O)cc1OCC"}, {"compound_id": 3210059, "pref_name": "HEPTATRIACONTAN-19-ONE", "inchikey": "KCNOEZOXGYXXQU-UHFFFAOYSA-N", "inchi": "InChI=1/C37H74O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3", "smiles": "O=C(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3243671, "pref_name": "1-(1-ACETYL-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)-3-DODECYLPYRROLIDINE-2,5-DIONE", "inchikey": "VXTRPEFUPWORNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H48N2O3/c1-7-8-9-10-11-12-13-14-15-16-17-22-18-24(31)28(25(22)32)23-19-26(3,4)29(21(2)30)27(5,6)20-23/h22-23H,7-20H2,1-6H3", "smiles": "CCCCCCCCCCCCC1CC(=O)N(C2CC(C)(C)N(C(C)=O)C(C)(C)C2)C1=O"}, {"compound_id": 3205761, "pref_name": "2-ETHYLNONAN-1-OL", "inchikey": "GGJSWHVQHRPELC-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O/c1-3-5-6-7-8-9-11(4-2)10-12/h11-12H,3-10H2,1-2H3", "smiles": "OCC(CC)CCCCCCC"}, {"compound_id": 3257449, "pref_name": "ALLYL 3-PHENYLOXIRANE-2-CARBOXYLATE", "inchikey": "GOGSOMHYWHWPJL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12O3/c1-2-8-14-12(13)11-10(15-11)9-6-4-3-5-7-9/h2-7,10-11H,1,8H2", "smiles": "O=C(OCC=C)C1OC1C=2C=CC=CC2"}, {"compound_id": 3206059, "pref_name": "M-HYDROXYBROPIRIMINE", "inchikey": "CUDNQOMFBZIEEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrN3O2/c11-7-8(13-10(12)14-9(7)16)5-2-1-3-6(15)4-5/h1-4,15H,(H3,12,13,14,16)", "smiles": "c1cc(cc(c1)O)c1c(c(nc(=N)[nH]1)O)Br"}, {"compound_id": 3221725, "pref_name": "TRISODIUM 5-[[2,4-DIHYDROXY-5-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-METHOXYPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "WDSBRGYEJSCXJS-UHFFFAOYSA-K", "inchi": "InChI=1/C35H26N8O15S3.3Na/c1-58-23-9-6-21(7-10-23)38-42-34-32(61(55,56)57)13-18-12-24(59(49,50)51)15-28(33(18)35(34)46)41-40-27-16-26(29(44)17-30(27)45)39-37-20-4-2-19(3-5-20)36-25-11-8-22(43(47)48)14-31(25)60(52,53)54;;;/h2-17,36,44-46H,1H3,(H,49,50,51)(H,52,53,54)(H,55,56,57);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC=3C=C(N=NC4=CC(=CC5=CC(=C(N=NC6=CC=C(OC)C=C6)C(O)=C45)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=CC3O)C=C2)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3258482, "pref_name": "2-BROMO-5-CHLORONITROBENZENE", "inchikey": "UKTIMFAJRPSNGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrClNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H", "smiles": "[O-][N+](=O)c1cc(Cl)ccc1Br"}, {"compound_id": 3451030, "pref_name": "3-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(4-CHLOROPHENYL)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "XEAGFAQGIYVRNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN6S/c17-11-7-5-10(6-8-11)15-21-22-16(23(15)18)24-9-14-19-12-3-1-2-4-13(12)20-14/h1-8H,9,18H2,(H,19,20)", "smiles": "Nn1c(SCc2nc3ccccc3[nH]2)nnc1c4ccc(Cl)cc4"}, {"compound_id": 3443657, "pref_name": "1,8-DICHLORO-4-CYANO-3-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE", "inchikey": "FJZQWQUXSSEPOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2N3/c1-7-4-12(15)18-11-5-8(14)2-3-10(11)17-13(18)9(7)6-16/h2-5H,1H3", "smiles": "Cc1cc(Cl)n2c3cc(Cl)ccc3nc2c1C#N"}, {"compound_id": 3233589, "pref_name": "5-CHLORO-2-(CHLOROPHENYLMETHYLENE)VALERALDEHYDE", "inchikey": "RAINYFIXCSEFJY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12Cl2O/c13-8-4-7-11(9-15)12(14)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2", "smiles": "O=CC(=C(Cl)C=1C=CC=CC1)CCCCl"}, {"compound_id": 3431711, "pref_name": "2-(3-(N-BENZOTRIAZOLCARBONYLOXY)(PHENYL)METHYL)PHENYL)PROPANOIC ACID BENZOTRIAZOLIDE ", "inchikey": "KIJPCFDSHQADIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H22N6O3/c1-19(28(36)34-25-16-7-5-14-23(25)30-32-34)21-12-9-13-22(18-21)27(20-10-3-2-4-11-20)38-29(37)35-26-17-8-6-15-24(26)31-33-35/h2-19,27H,1H3", "smiles": "CC(C(=O)n1nnc2ccccc12)c3cccc(c3)C(OC(=O)n4nnc5ccccc45)c6ccccc6"}, {"compound_id": 3431704, "pref_name": "6-HYDROXY-4'-CHLORO AURONE", "inchikey": "BDTDMWIIDULIHT-AUWJEWJLSA-N", "inchi": "InChI=1S/C15H9ClO3/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,17H/b14-7-", "smiles": "Oc1ccc2C(=O)\\C(=C\\c3ccc(Cl)cc3)\\Oc2c1"}, {"compound_id": 3451366, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N'-(3-NITROBENZYLIDENE)PROPANEHYDRAZIDE", "inchikey": "JPFZERWBGXYEKD-ZBKNUEDVSA-N", "inchi": "InChI=1S/C16H12Cl3N3O4/c1-9(26-15-7-13(18)12(17)6-14(15)19)16(23)21-20-8-10-3-2-4-11(5-10)22(24)25/h2-9H,1H3,(H,21,23)/b20-8-", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)N\\N=C/c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3203873, "pref_name": "RANITIDINE TP 40", "inchikey": "QXSRMDMMHAFGAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O2S/c7-3-5-1-2-6(4-9)8-5/h1-3,9H,4H2", "smiles": "SCc1ccc(C=O)o1"}, {"compound_id": 3213761, "pref_name": "HEXYL (2E)-2-METHYLBUT-2-ENOATE", "inchikey": "JTCIUOKKVACNCK-BJMVGYQFSA-N", "inchi": "InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+", "smiles": "CCCCCCOC(=O)C(/C)=C/C"}, {"compound_id": 2123730, "pref_name": "DIVALPROEX SODIUM", "inchikey": "MSRILKIQRXUYCT-UHFFFAOYSA-M", "inchi": "InChI=1S/2C8H16O2.Na/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+1/p-1", "smiles": "CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+]"}, {"compound_id": 3242775, "pref_name": "UV STABILIZERS", "inchikey": "DWGTXMKRLVHPDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27N3O2/c1-19(2,3)12-20(4,5)13-10-16(18(25)17(24)11-13)23-21-14-8-6-7-9-15(14)22-23/h6-11,21-22,24-25H,12H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1cc(O)c(O)c(c1)N1Nc2ccccc2N1"}, {"compound_id": 3198693, "pref_name": "1,2,3,6-TETRACHLORODIBENZOFURAN", "inchikey": "BBAXFLIBRPXRBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-6-3-1-2-5-9-8(17-12(5)6)4-7(14)10(15)11(9)16/h1-4H", "smiles": "ClC1=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3C2=CC=C1;Clc1cccc2c1oc3cc(Cl)c(Cl)c(Cl)c23"}, {"compound_id": 3240881, "pref_name": "4,5-DIHYDRO-2-PENTYL-1H-IMIDAZOLE-1-ETHYLAMINE", "inchikey": "GTKAMMYWHUBNFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N3/c1-2-3-4-5-10-12-7-9-13(10)8-6-11/h2-9,11H2,1H3", "smiles": "CCCCCC1=NCCN1CCN"}, {"compound_id": 2318816, "pref_name": "TYROPANOIC ACID", "inchikey": "YMOXVLQZFAUUKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)", "smiles": "CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I"}, {"compound_id": 3237015, "pref_name": "BENZENESULFONIC ACID, 3-[[4-[(4-HYDROXYPHENYL)AZO]-3-METHOXYPHENYL]AZO]-", "inchikey": "BTQOIHYBALGCDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O5S/c1-28-19-12-15(22-21-14-3-2-4-17(11-14)29(25,26)27)7-10-18(19)23-20-13-5-8-16(24)9-6-13/h2-12,23H,1H3,(H,25,26,27)/b22-21+", "smiles": "COc1c(NN=C2C=CC(=O)C=C2)ccc(c1)N=Nc1cc(ccc1)S(=O)(=O)O"}, {"compound_id": 3460994, "pref_name": "PHYTOL", "inchikey": "VNYGDSNUPVEJKI-IWBCJCCCSA-N", "inchi": "InChI=1S/C19H38O/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-19(5)14-15-20/h14,16-18,20H,6-13,15H2,1-5H3/b19-14+/t17-,18-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CC\\C(=C\\CO)\\C"}, {"compound_id": 3429399, "pref_name": "2-(2-(ETHYLTHIO)PHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "HFDXVJBBPPQMAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NOS/c1-2-20-16-11-7-6-10-14(16)17-18-15(12-19-17)13-8-4-3-5-9-13/h3-11,15H,2,12H2,1H3", "smiles": "CCSc1ccccc1C2=NC(CO2)c3ccccc3"}, {"compound_id": 3431331, "pref_name": "TCMDC-125630 ", "inchikey": "QRURJWKZGCMJPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N2.BrH/c1-2-3-4-5-6-7-10-15-11-8-13(14)9-12-15;/h8-9,11-12,14H,2-7,10H2,1H3;1H", "smiles": "Br.CCCCCCCCN1C=CC(=N)C=C1"}, {"compound_id": 2128718, "pref_name": "ZABOFLOXACIN", "inchikey": "ZNPOCLHDJCAZAH-OEAKJJBVSA-N", "inchi": "InChI=1S/C19H20FN5O4/c1-29-23-14-6-24(9-19(14)7-21-8-19)17-13(20)4-11-15(26)12(18(27)28)5-25(10-2-3-10)16(11)22-17/h4-5,10,21H,2-3,6-9H2,1H3,(H,27,28)/b23-14+", "smiles": "CO/N=C1\\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC12CNC2"}, {"compound_id": 3452737, "pref_name": "3-(4-(3-PHENOXYPROPYL)PIPERAZIN-1-YL)PROPAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "VIKXODOHXYNKPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27N3O.3ClH/c17-8-4-9-18-11-13-19(14-12-18)10-5-15-20-16-6-2-1-3-7-16;;;/h1-3,6-7H,4-5,8-15,17H2;3*1H", "smiles": "Cl.Cl.Cl.NCCCN1CCN(CCCOc2ccccc2)CC1"}, {"compound_id": 3206885, "pref_name": "[1,1'-BIPHENYL]-4,4'-BIS(DIAZONIUM), 3,3'-DIMETHOXY-", "inchikey": "QMMMCTXNYMSXLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O2/c1-19-13-7-9(3-5-11(13)17-15)10-4-6-12(18-16)14(8-10)20-2/h3-8H,1-2H3/q+2", "smiles": "COc1cc(ccc1[N+]#N)c1cc(OC)c(cc1)[N+]#N"}, {"compound_id": 3225246, "pref_name": "1,2,3,7,8,9-HEXACHLORODIBENZO[B,D]FURAN ( 1,2,3,7,8,9-HXCDF)", "inchikey": "PYUSJFJVDVSXIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-3-1-5-7(11(17)9(3)15)8-6(19-5)2-4(14)10(16)12(8)18/h1-2H", "smiles": "ClC1=CC2=C(C3=C(Cl)C(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl"}, {"compound_id": 3455579, "pref_name": "2-CHLORO-N-(2-METHOXYETHYL)-N-(1-(2-METHOXYPHENYL)-2-METHYLPROP-1-ENYL)ACETAMIDE", "inchikey": "VDLHJIPAACRHAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClNO3/c1-12(2)16(13-7-5-6-8-14(13)21-4)18(9-10-20-3)15(19)11-17/h5-8H,9-11H2,1-4H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1ccccc1OC"}, {"compound_id": 3431363, "pref_name": "4-(CYCLOHEXYLMETHYL)-6-(4-FLUOROPHENYL)-2-(2-MORPHOLINOETHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "NBVSDYOHEQKHOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32FN5O2/c27-21-8-6-20(7-9-21)22-10-11-23-25(30-22)32(18-19-4-2-1-3-5-19)26(33)24(29-23)28-12-13-31-14-16-34-17-15-31/h6-11,19H,1-5,12-18H2,(H,28,29)", "smiles": "Fc1ccc(cc1)c2ccc3N=C(NCCN4CCOCC4)C(=O)N(CC5CCCCC5)c3n2"}, {"compound_id": 3434952, "pref_name": "1-(3-CHLORO-1-(3-CHLORO-2-PYRIDYL)-1H-PYRAZOLE-5-CARBONYL)-3-(2-(ISOPENTYLCARBAMOYL)-6-METHYLPHENYL)THIOUREA", "inchikey": "CFXVCQAGTIJZJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24Cl2N6O2S/c1-13(2)9-11-27-21(32)15-7-4-6-14(3)19(15)28-23(34)29-22(33)17-12-18(25)30-31(17)20-16(24)8-5-10-26-20/h4-8,10,12-13H,9,11H2,1-3H3,(H,27,32)(H2,28,29,33,34)", "smiles": "CC(C)CCNC(=O)c1cccc(C)c1NC(=S)NC(=O)c2cc(Cl)nn2c3ncccc3Cl"}, {"compound_id": 3122953, "pref_name": "PELABRESIB", "inchikey": "GCWIQUVXWZWCLE-INIZCTEOSA-N", "inchi": "InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/t16-/m0/s1", "smiles": "Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O"}, {"compound_id": 3197683, "pref_name": "BENZALDEHYDE, 4-PROPYL-", "inchikey": "MAUCRURSQMOFGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-2-3-9-4-6-10(8-11)7-5-9/h4-8H,2-3H2,1H3", "smiles": "CCCc1ccc(C=O)cc1"}, {"compound_id": 3445308, "pref_name": "4-[5-(2-FURYL)-1-PHENYL-4,5-DIHYDRO-1H-3-PYRAZOLYL]-2-METHYLPHENOL", "inchikey": "BZQAGMFANWMRRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O2/c1-14-12-15(9-10-19(14)23)17-13-18(20-8-5-11-24-20)22(21-17)16-6-3-2-4-7-16/h2-12,18,23H,13H2,1H3", "smiles": "Cc1cc(ccc1O)C2=NN(C(C2)c3occc3)c4ccccc4"}, {"compound_id": 3428807, "pref_name": "T-2 TOXIN", "inchikey": "BXFOFFBJRFZBQZ-QYWOHJEZSA-N", "inchi": "InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1", "smiles": "CC(C)CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@]2(C)[C@]34CO4)C=C1C"}, {"compound_id": 2127195, "pref_name": "LEVOTHYROXINE", "inchikey": "XUIIKFGFIJCVMT-LBPRGKRZSA-N", "inchi": "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1", "smiles": "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O"}, {"compound_id": 3255300, "pref_name": "DIPROPYL PHTHALATE", "inchikey": "MQHNKCZKNAJROC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3", "smiles": "CCCOC(=O)C1=CC=CC=C1C(=O)OCCC"}, {"compound_id": 3243787, "pref_name": "HYDROXY BOSENTAN", "inchikey": "FAJQMBCLPZWTQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29N5O7S/c1-27(2,17-34)18-9-11-19(12-10-18)40(35,36)32-23-22(39-21-8-5-4-7-20(21)37-3)26(38-16-15-33)31-25(30-23)24-28-13-6-14-29-24/h4-14,33-34H,15-17H2,1-3H3,(H,30,31,32)", "smiles": "CC(C)(CO)c1ccc(cc1)S(=O)(=O)Nc1c(c(nc(c2ncccn2)n1)OCCO)Oc1ccccc1OC"}, {"compound_id": 3259878, "pref_name": "12-AMINODODEC-4-ENOIC ACID", "inchikey": "HYAXMGTZOLISRL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h4,6H,1-3,5,7-11,13H2,(H,14,15)", "smiles": "O=C(O)CCC=CCCCCCCCN"}, {"compound_id": 3435741, "pref_name": "R(-)-6-[4-(2-CHLOROBENZAL)AMINO]PHENYL-5-METHYL-4,5-DIHYDRO-3(2H)-PYRIDAZINONE", "inchikey": "IAURAYOPORKDCV-ZICWZVMQSA-N", "inchi": "InChI=1S/C18H16ClN3O/c1-12-10-17(23)21-22-18(12)13-6-8-15(9-7-13)20-11-14-4-2-3-5-16(14)19/h2-9,11-12H,10H2,1H3,(H,21,23)/b20-11+/t12-/m1/s1", "smiles": "C[C@@H]1CC(=O)NN=C1c2ccc(cc2)\\N=C\\c3ccccc3Cl"}, {"compound_id": 3429154, "pref_name": "2,2,3,3-TETRAMETHYLCYCLOPROPANECARBONYLUREA", "inchikey": "KJBMJZDWDYSUGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2O2/c1-8(2)5(9(8,3)4)6(12)11-7(10)13/h5H,1-4H3,(H3,10,11,12,13)", "smiles": "CC1(C)C(C(=O)NC(=O)N)C1(C)C"}, {"compound_id": 3257694, "pref_name": "1,3,5-TRIETHYLBENZENE", "inchikey": "WJYMPXJVHNDZHD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18/c1-4-10-7-11(5-2)9-12(6-3)8-10/h7-9H,4-6H2,1-3H3", "smiles": "C=1C(=CC(=CC1CC)CC)CC"}, {"compound_id": 2124664, "pref_name": "METRONIDAZOLE HYDROCHLORIDE", "inchikey": "FPTPAIQTXYFGJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O3.ClH/c1-5-7-4-6(9(11)12)8(5)2-3-10;/h4,10H,2-3H2,1H3;1H", "smiles": "Cc1ncc([N+](=O)[O-])n1CCO.Cl"}, {"compound_id": 3223362, "pref_name": "SODIUM N-METHYLTAURINATE", "inchikey": "KKDONKAYVYTWGY-UHFFFAOYSA-M", "smiles": "[Na+].CNCCS([O-])(=O)=O"}, {"compound_id": 3196125, "pref_name": "AMINES, TALLOW, 5+1 EO (R=CH3)", "inchikey": "JXSBSVPXQXOEEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29NO6/c1-14(2-4-15)3-6-17-8-10-19-12-13-20-11-9-18-7-5-16/h15-16H,2-13H2,1H3", "smiles": "OCCN(C)CCOCCOCCOCCOCCO"}, {"compound_id": 3261442, "pref_name": "1,3-DIOXANE, 2-PENTYL-", "inchikey": "SMUIAOJZCSQUSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-2-3-4-6-9-10-7-5-8-11-9/h9H,2-8H2,1H3", "smiles": "CCCCCC1OCCCO1"}, {"compound_id": 3196924, "pref_name": "1H-IMIDAZOLE-4,5-DICARBONITRILE, 2-AMINO-", "inchikey": "MLOXIXGLIZLPDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3N5/c6-1-3-4(2-7)10-5(8)9-3/h(H3,8,9,10)", "smiles": "Nc1nc(C#N)c([nH]1)C#N"}, {"compound_id": 3260638, "pref_name": "HEXASODIUM 2,2'-[VINYLENEBIS[(3-SULPHONATO-4,1-PHENYLENE)IMINO[6-MORPHOLINO-1,3,5-TRIAZINE-4,2-DIYL]IMINO]]BIS(BENZENE-1,4-DISULPHONATE)", "inchikey": "AMECABTUOXBYGQ-UHFFFAOYSA-H", "inchi": "InChI=1/C40H40N12O20S6.6Na/c53-73(54,55)27-7-9-31(75(59,60)61)29(21-27)43-37-45-35(47-39(49-37)51-11-15-71-16-12-51)41-25-5-3-23(33(19-25)77(65,66)67)1-2-24-4-6-26(20-34(24)78(68,69)70)42-36-46-38(50-40(48-36)52-13-17-72-18-14-52)44-30-22-28(74(56,57)58)8-10-32(30)76(62,63)64;;;;;;/h1-10,19-22H,11-18H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6/rC40H34N12Na6O20S6/c53-73-79(59,60)27-7-9-31(81(63,64)75-55)29(21-27)43-37-45-35(47-39(49-37)51-11-15-71-16-12-51)41-25-5-3-23(33(19-25)83(67,68)77-57)1-2-24-4-6-26(20-34(24)84(69,70)78-58)42-36-46-38(50-40(48-36)52-13-17-72-18-14-52)44-30-22-28(80(61,62)74-54)8-10-32(30)82(65,66)76-56/h1-10,19-22H,11-18H2,(H2,41,43,45,47,49)(H2,42,44,46,48,50)", "smiles": "[Na]OS(=O)(=O)c1ccc(c(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6cc(ccc6S(=O)(=O)O[Na])S(=O)(=O)O[Na])nc(n5)N7CCOCC7)cc4S(=O)(=O)O[Na])c(c3)S(=O)(=O)O[Na])nc(n2)N8CCOCC8)c1)S(=O)(=O)O[Na]"}, {"compound_id": 3427480, "pref_name": "DESNITROIMIDACLOPRID", "inchikey": "UEQZFAGVRGWPDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12)", "smiles": "Clc1ccc(CN2CCNC2=N)cn1"}, {"compound_id": 3258748, "pref_name": "TRISODIUM 4-AMINO-3-[[4-[[4-[(2-AMINO-4-HYDROXYPHENYL)AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "GWAKFAUFNNPZFE-UHFFFAOYSA-K", "inchi": "InChI=1/C34H27N9O11S3.3Na/c35-24-17-23(44)11-13-25(24)41-38-21-8-6-19(7-9-21)37-26-12-10-22(16-27(26)55(46,47)48)40-42-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)36)43-39-20-4-2-1-3-5-20;;;/h1-17,37,44-45H,35-36H2,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(NC4=CC=C(N=NC5=CC=C(O)C=C5N)C=C4)C(=C3)S(=O)(=O)[O-])C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]"}, {"compound_id": 3235483, "pref_name": "TRAMADOL MET 23 -520", "inchikey": "WIBSNATVPDGDHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34ClNO11S/c1-24(2,23,20-18(27)16(25)17(26)19(34-20)21(28)35-36(30,31)32)12-14-7-4-5-10-22(14,29)13-8-6-9-15(11-13)33-3/h6,8-9,11,14,16-20,25-27,29H,4-5,7,10,12H2,1-3H3,(H,30,31,32)", "smiles": "C1(O)(c2cc(OC)ccc2)C(CCCC1)CN(C3C(C(C(C(O3)C(OS(=O)(O)=O)=O)O)O)O)(C)(Cl)C"}, {"compound_id": 2324219, "pref_name": "EFLORNITHINE HYDROCHLORIDE", "inchikey": "FJPAMFNRCFEGSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12F2N2O2.ClH.H2O/c7-4(8)6(10,5(11)12)2-1-3-9;;/h4H,1-3,9-10H2,(H,11,12);1H;1H2", "smiles": "Cl.NCCCC(N)(C(=O)O)C(F)F.O"}, {"compound_id": 3228699, "pref_name": "4-((4-AMINOPHENYL)METHYL)-2-ETHYLANILINE", "inchikey": "HWVIWIDTBYWXGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2/c1-2-13-10-12(5-8-15(13)17)9-11-3-6-14(16)7-4-11/h3-8,10H,2,9,16-17H2,1H3", "smiles": "CCc1c(N)ccc(Cc2ccc(N)cc2)c1"}, {"compound_id": 3226844, "pref_name": "METHYL-4-TYRAMINE", "inchikey": "AXVZFRBSCNEKPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3", "smiles": "CNCCc1ccc(O)cc1"}, {"compound_id": 3218753, "pref_name": "3,4,5,6-TETRABROMO-O-BENZOQUINONE", "inchikey": "DXKHBLYQXDEINJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9", "smiles": "BrC1=C(Br)C(=O)C(=O)C(=C1Br)Br"}, {"compound_id": 3231497, "pref_name": ".BETA.-ALANINE, N-[5-(ACETYLAMINO)-4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-2-METHOXYPHENYL]-N-[2-(ACETYLOXY)ETHYL]-, METHYL ESTER", "inchikey": "YEPMXIKNGPVWRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25BrN6O10/c1-13(31)25-17-11-19(28(6-5-22(33)39-4)7-8-40-14(2)32)21(38-3)12-18(17)26-27-23-16(24)9-15(29(34)35)10-20(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)/b27-26+", "smiles": "COC(=O)CCN(CCOC(=O)C)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3251703, "pref_name": "4-AMINO-6-CHLOROTOLUENE-3-SULPHONIC ACID", "inchikey": "VRLPHBSFRWMMPW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8ClNO3S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,9H2,1H3,(H,10,11,12)", "smiles": "O=S(=O)(O)C1=CC(=C(Cl)C=C1N)C"}, {"compound_id": 3448457, "pref_name": "METHYL ETHYL(METHYL(3-METHYL-4-NITROPHENOXY)PHOSPHOROTHIOYL)CARBAMATE", "inchikey": "UHCUPQVWMITMBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N2O5PS/c1-5-13(12(15)18-3)20(4,21)19-10-6-7-11(14(16)17)9(2)8-10/h6-8H,5H2,1-4H3", "smiles": "CCN(C(=O)OC)P(=S)(C)Oc1ccc(c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3445253, "pref_name": "BENZOIC ACID 3,3-DIETHYL-4,5-DIHYDRO-2-OXOFURAN-5-YLMETHYL ESTER", "inchikey": "WUKBACFJNLJLGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20O4/c1-3-16(4-2)10-13(20-15(16)18)11-19-14(17)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3", "smiles": "CCC1(CC)CC(COC(=O)c2ccccc2)OC1=O"}, {"compound_id": 3199787, "pref_name": "4-(TERT-PENTYL)-CYCLOHEXANONE", "inchikey": "DCSKAMGZSIRJAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3", "smiles": "CCC(C)(C)C1CCC(=O)CC1"}, {"compound_id": 3228197, "pref_name": "ALPHA-HYDROXYBENZENEACETONITRILE", "inchikey": "NNICRUQPODTGRU-UHFFFAOYNA-N", "inchi": "InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1", "smiles": "OC(C#N)c1ccccc1"}, {"compound_id": 3457728, "pref_name": "(R)-4-(4-SEC-BUTOXY-5-FORMYLPYRIMIDIN-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "OEHHKRVHXQAAQT-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H18N4O4S/c1-3-10(2)23-14-11(9-20)8-17-15(19-14)18-12-4-6-13(7-5-12)24(16,21)22/h4-10H,3H2,1-2H3,(H2,16,21,22)(H,17,18,19)/t10-/m1/s1", "smiles": "CC[C@@H](C)Oc1nc(Nc2ccc(cc2)S(=O)(=O)N)ncc1C=O"}, {"compound_id": 3433970, "pref_name": "(O,O-DIETHYL PHOSPHOROTHIOIC)-4-NITRO-N'-(2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZONIC ANHYDRIDE", "inchikey": "XYWVIHRFZGTSCB-QOCHGBHMSA-N", "inchi": "InChI=1S/C19H19N4O6PS/c1-3-27-30(31,28-4-2)29-19(13-9-11-14(12-10-13)23(25)26)22-21-17-15-7-5-6-8-16(15)20-18(17)24/h5-12H,3-4H2,1-2H3,(H,20,21,24)/b22-19-", "smiles": "CCOP(=S)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3197805, "pref_name": "NEOHESPERIDIN DIHYDROCHALCONE", "inchikey": "ITVGXXMINPYUHD-CUVHLRMHSA-N", "inchi": "InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1", "smiles": "O([C@H]1[C@H](O[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)C)O)O)[C@H]([C@H](O)[C@H](O1)CO)O)c1cc(c(C(CCc2cc(c(OC)cc2)O)=O)c(c1)O)O"}, {"compound_id": 3445405, "pref_name": "[3-[2-[4-[3-[1-(4-ISOBUTYLPHENYL)ETHYL]-5-THIOXO-1H-1,2,4-TRIAZOL-4-YL]-2-[(3-NITROOXYPROPANOYLAMINO)CARBAMOYL]BENZOYL]HYDRAZINO]-3-OXO-PROPYL]NITRATE", "inchikey": "QHRIXQUWDNJTCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H33N9O10S/c1-16(2)14-18-4-6-19(7-5-18)17(3)25-31-34-28(48)35(25)20-8-9-21(26(40)32-29-23(38)10-12-46-36(42)43)22(15-20)27(41)33-30-24(39)11-13-47-37(44)45/h4-9,15-17H,10-14H2,1-3H3,(H,29,38)(H,30,39)(H,32,40)(H,33,41)(H,34,48)", "smiles": "CC(C)Cc1ccc(cc1)C(C)C2=NNC(=S)N2c3ccc(C(=O)NNC(=O)CCO[N+](=O)[O-])c(c3)C(=O)NNC(=O)CCO[N+](=O)[O-]"}, {"compound_id": 3432645, "pref_name": "(R) 2-(1-METHYL-2-PHENYL-ETHYL)-4,5-DIHYDRO-1H-IMIDAZOLE ", "inchikey": "HMVNAMVZVZPOCS-SNVBAGLBSA-N", "inchi": "InChI=1S/C12H16N2/c1-10(12-13-7-8-14-12)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m1/s1", "smiles": "C[C@H](Cc1ccccc1)C2=NCCN2"}, {"compound_id": 3242842, "pref_name": "S-(((2-CARBOXY-2-HYDROXYETHYL)SULPHONYL)METHYL)-L-CYSTEINE", "inchikey": "FUSRIFABMMOUAA-ROLXFIACSA-N", "inchi": "InChI=1S/C7H13NO7S2/c8-4(6(10)11)1-16-3-17(14,15)2-5(9)7(12)13/h4-5,9H,1-3,8H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1", "smiles": "NC(CSCS(=O)(=O)CC(O)C(=O)O)C(=O)O"}, {"compound_id": 3208066, "pref_name": "2,5-DIMETHYLCYCLOHEXAN-1-OL", "inchikey": "RUADGOLRFXTMCY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-6-3-4-7(2)8(9)5-6/h6-9H,3-5H2,1-2H3", "smiles": "OC1CC(C)CCC1C"}, {"compound_id": 3450144, "pref_name": "3-(4-(2-ETHYLBUTYL)PHENOXY)PROPANAL O-ETHYL OXIME", "inchikey": "MISJZDTURCBDBG-LDADJPATSA-N", "inchi": "InChI=1S/C17H27NO2/c1-4-15(5-2)14-16-8-10-17(11-9-16)19-13-7-12-18-20-6-3/h8-12,15H,4-7,13-14H2,1-3H3/b18-12+", "smiles": "CCO\\N=C\\CCOc1ccc(CC(CC)CC)cc1"}, {"compound_id": 3259816, "pref_name": "P-NITROPHENYL N-(TERT-BUTOXYCARBONYL)-L-LEUCINATE", "inchikey": "HCKZUUZDQIKPEF-AWEZNQCLSA-N", "inchi": "InChI=1/C17H24N2O6/c1-11(2)10-14(18-16(21)25-17(3,4)5)15(20)24-13-8-6-12(7-9-13)19(22)23/h6-9,11,14H,10H2,1-5H3,(H,18,21)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])CC(C)C"}, {"compound_id": 3207397, "pref_name": "3-(4-HYDROXYPHENYL)-1,1,3-TRIMETHYLINDAN-5-OL", "inchikey": "TUJHKTMBIVIOOV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H20O2/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)16-10-14(20)8-9-15(16)17/h4-10,19-20H,11H2,1-3H3", "smiles": "OC1=CC=C(C=C1)C2(C3=CC(O)=CC=C3C(C)(C)C2)C"}, {"compound_id": 3207091, "pref_name": "1,4-PENTADIENE, 3-METHYL-", "inchikey": "IKQUUYYDRTYXAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10/c1-4-6(3)5-2/h4-6H,1-2H2,3H3", "smiles": "CC(C=C)C=C"}, {"compound_id": 3449696, "pref_name": "3-O-ISOBUTYRYLSWIETENOLIDE", "inchikey": "XYMRBOASPRIOJA-ZNNJUMKISA-N", "inchi": "InChI=1S/C31H40O9/c1-15(2)39-27(35)22-18-12-17-19(31(6,25(18)34)24(29(22,3)4)23(33)28(36)37-7)8-10-30(5)20(17)13-21(32)40-26(30)16-9-11-38-14-16/h9,11,14-15,18-19,22-24,26,33H,8,10,12-13H2,1-7H3/t18-,19-,22-,23+,24-,26-,30+,31+/m0/s1", "smiles": "COC(=O)[C@H](O)[C@H]1C(C)(C)[C@@H]([C@@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O)C(=O)OC(C)C"}, {"compound_id": 3209040, "pref_name": "1,2-DIHYDRO-6-HYDROXY-5-[[4-[4-(ISOPROPYL)BENZOYL]PHENYL]AZO]-4-METHYL-2-OXONICOTINONITRILE", "inchikey": "RWKZJPHHITZEIU-UHFFFAOYSA-N", "inchi": "InChI=1/C23H20N4O3/c1-13(2)15-4-6-16(7-5-15)21(28)17-8-10-18(11-9-17)26-27-20-14(3)19(12-24)22(29)25-23(20)30/h4-11,13H,1-3H3,(H2,25,29,30)", "smiles": "N#CC=1C(=O)NC(O)=C(N=NC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)C(C)C)C1C"}, {"compound_id": 3193596, "pref_name": "2-NAPHTHALENOL, 5-AMINO-", "inchikey": "FSBRKZMSECKELY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NO/c11-10-3-1-2-7-6-8(12)4-5-9(7)10/h1-6,12H,11H2", "smiles": "Nc1c2ccc(O)cc2ccc1"}, {"compound_id": 3453128, "pref_name": "2-BROMO-5-METHOXY-N-[2-(4-METHYLPHENYL)-4-OXO-1,3-THIAZOLIDIN-3-YL]BENZAMIDE", "inchikey": "SERRJWGOWXMSIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17BrN2O3S/c1-11-3-5-12(6-4-11)18-21(16(22)10-25-18)20-17(23)14-9-13(24-2)7-8-15(14)19/h3-9,18H,10H2,1-2H3,(H,20,23)", "smiles": "COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)c3ccc(C)cc3"}, {"compound_id": 3197910, "pref_name": "2-((4-(BIS(2-HYDROXYETHYL)AMINO)PHENYL)AMINO)-5-((2-HYDROXYETHYL)- AMINO)-2,5-CYCLOHEXADIENE-1,4-DIONE", "inchikey": "BZYZOJIGZUACMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O5/c22-8-5-19-15-11-18(26)16(12-17(15)25)20-13-1-3-14(4-2-13)21(6-9-23)7-10-24/h1-4,11-12,19-20,22-24H,5-10H2", "smiles": "OCCNC1=CC(=O)C(=CC1=O)Nc2ccc(cc2)N(CCO)CCO"}, {"compound_id": 3230943, "pref_name": "OCTYL-2-NAPHTHOL", "inchikey": "AAZCPESOYPGWEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O/c1-2-3-4-5-6-7-12-17-16-11-9-8-10-15(16)13-14-18(17)19/h8-11,13-14,19H,2-7,12H2,1H3", "smiles": "CCCCCCCCc1c(O)ccc2c1cccc2"}, {"compound_id": 3256559, "pref_name": "EICOSANOIC ACID, (9Z)-9-OCTADECEN-1-YL ESTER", "inchikey": "HWRYIWKGLJIMLG-ZZEZOPTASA-N", "inchi": "InChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-37H2,1-2H3/b20-18-", "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC=C/CCCCCCCC"}, {"compound_id": 3258133, "pref_name": "1-PHENYL-4-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)-2-BUTEN-1-ONE", "inchikey": "RYRMZVXRCMBVTD-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22O/c1-14-12-13-16(18(14,2)3)10-7-11-17(19)15-8-5-4-6-9-15/h4-9,11-12,16H,10,13H2,1-3H3", "smiles": "O=C(C=CCC1CC=C(C)C1(C)C)C=2C=CC=CC2"}, {"compound_id": 3235106, "pref_name": "AMINOPROPYLVINYLETHER", "inchikey": "JPVNTYZOJCDQBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO/c1-2-7-5-3-4-6/h2H,1,3-6H2", "smiles": "NCCCOC=C"}, {"compound_id": 3439197, "pref_name": "N-(4-((3-BUTYL-5-(METHYLSULFONYL)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "OAEIIXQUSGIRNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N8O3S/c1-3-4-9-19-24-27-22(34(2,32)33)30(19)14-15-10-12-16(13-11-15)23-21(31)18-8-6-5-7-17(18)20-25-28-29-26-20/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,23,31)(H,25,26,28,29)", "smiles": "CCCCc1nnc(n1Cc2ccc(NC(=O)c3ccccc3c4nnn[nH]4)cc2)S(=O)(=O)C"}, {"compound_id": 3200828, "pref_name": "1H-ISOINDOL-1-ONE, 3,3'-[(2,5-DICHLORO-1,4-PHENYLENE)DIIMINO]BIS-", "inchikey": "ABRHAPVKULGVAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12Cl2N4O2/c23-15-10-18(26-20-12-6-2-4-8-14(12)22(30)28-20)16(24)9-17(15)25-19-11-5-1-3-7-13(11)21(29)27-19/h1-10H,(H,25,27,29)(H,26,28,30)", "smiles": "Clc1cc(NC2=NC(=O)c3c2cccc3)c(Cl)cc1NC1=NC(=O)c2c1cccc2"}, {"compound_id": 2320564, "pref_name": "VERCIRNON", "inchikey": "JRWROCIMSDXGOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3", "smiles": "CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1"}, {"compound_id": 3253163, "pref_name": "A,3,7,7-TETRAMETHYLBICYCLO[4.1.0]HEPTANE-4-METHANOL", "inchikey": "KJTWLZQJNFGTAH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h7-11,13H,5-6H2,1-4H3", "smiles": "OC(C)C1CC2C(CC1C)C2(C)C"}, {"compound_id": 3452925, "pref_name": "5-(4-CHLOROPHENYL)-N-PHENYL-2-(4-DIMETHYLAMINOBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "XATACWSLWUMSHH-ULJHMMPZSA-N", "inchi": "InChI=1S/C29H25ClN4O2S/c1-18-25(27(35)32-22-7-5-4-6-8-22)26(20-11-13-21(30)14-12-20)34-28(36)24(37-29(34)31-18)17-19-9-15-23(16-10-19)33(2)3/h4-17,26H,1-3H3,(H,32,35)/b24-17-", "smiles": "CN(C)c1ccc(\\C=C\\2/SC3=NC(=C(C(N3C2=O)c4ccc(Cl)cc4)C(=O)Nc5ccccc5)C)cc1"}, {"compound_id": 3428587, "pref_name": "2-(4-HYDROXY-PHENYL)-3-(3-HYDROXY-PHENYL)-SUCCINONITRILE ", "inchikey": "BADKZHZZWRDDGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O2/c17-9-15(11-4-6-13(19)7-5-11)16(10-18)12-2-1-3-14(20)8-12/h1-8,15-16,19-20H", "smiles": "Oc1ccc(cc1)C(C#N)C(C#N)c2cccc(O)c2"}, {"compound_id": 3203175, "pref_name": "N,N''-ETHYLENEBIS[N-METHYLPROPANE-1,3-DIAMINE]", "inchikey": "COJUXMTZOSXAOW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H26N4/c1-13(7-3-5-11)9-10-14(2)8-4-6-12/h3-12H2,1-2H3", "smiles": "NCCCN(C)CCN(C)CCCN"}, {"compound_id": 3432488, "pref_name": "(E)-2-(HEPT-1-ENYL)-3-(HYDROXYMETHYL)-5-(3-METHYLBUT-2-ENYL)BENZENE-1,4-DIOL", "inchikey": "DLFLMSMGNSXYFJ-CMDGGOBGSA-N", "inchi": "InChI=1S/C19H28O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h8-10,12,20-22H,4-7,11,13H2,1-3H3/b9-8+", "smiles": "CCCCC\\C=C\\c1c(O)cc(CC=C(C)C)c(O)c1CO"}, {"compound_id": 3217271, "pref_name": "1H-IMIDAZOL-2-AMINE, 1-[(6-CHLORO-3-PYRIDINYL)METHYL]-4,5-DIHYDRO-N-NITROSO-", "inchikey": 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"CCN1C(=O)N\\C(=C\\c2cccc(c2)C3=CC(=O)c4ccccc4O3)\\C1=O"}, {"compound_id": 3210273, "pref_name": "2-AMINOETHYL OLEATE", "inchikey": "VPHOSDZKGZRSAI-KTKRTIGZSA-N", "inchi": "InChI=1/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h9-10H,2-8,11-19,21H2,1H3", "smiles": "O=C(OCCN)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3430767, "pref_name": "2-(3-NITROPHENYL)-1H-BENZIMIDAZOLE ", "inchikey": "GPFINXAYWOKPKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9N3O2/c17-16(18)10-5-3-4-9(8-10)13-14-11-6-1-2-7-12(11)15-13/h1-8H,(H,14,15)", "smiles": "[O-][N+](=O)c1cccc(c1)c2nc3ccccc3[nH]2"}, {"compound_id": 3458198, "pref_name": "(Z)-2-(5-((6-((4-IODOBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "PGRSUSCDYOXZSL-JMIUGGIZSA-N", "inchi": "InChI=1S/C23H16INO4S2/c24-18-6-2-14(3-7-18)13-29-19-8-5-16-9-15(1-4-17(16)11-19)10-20-22(28)25(12-21(26)27)23(30)31-20/h1-11H,12-13H2,(H,26,27)/b20-10-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4ccc(I)cc4)ccc3c2)\\C1=O"}, {"compound_id": 3429404, "pref_name": "3-O-(3',3'-DIMETHYLSUCCINYL)-OLEANOLIC ACID ", "inchikey": "CILDPQKNQAUATK-NIWPVQCVSA-N", "inchi": "InChI=1S/C36H56O6/c1-30(2)16-18-36(29(40)41)19-17-34(8)22(23(36)20-30)10-11-25-33(7)14-13-26(42-27(37)21-31(3,4)28(38)39)32(5,6)24(33)12-15-35(25,34)9/h10,23-26H,11-21H2,1-9H3,(H,38,39)(H,40,41)/t23-,24-,25+,26-,33-,34+,35+,36-/m0/s1", "smiles": "CC(C)(CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]34C)C(=O)O)C1(C)C)C(=O)O"}, {"compound_id": 3454554, "pref_name": "METHYL 3-(6-(2-CHLORO-6-FLUORO-4-(TRIFLUOROMETHYL)PHENOXY)-1H-BENZO[D][1,2,3]TRIAZOL-1-YL)PROPANOATE", "inchikey": "MRKQQGMTDZQANQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClF4N3O3/c1-27-15(26)4-5-25-14-8-10(2-3-13(14)23-24-25)28-16-11(18)6-9(7-12(16)19)17(20,21)22/h2-3,6-8H,4-5H2,1H3", "smiles": "COC(=O)CCn1nnc2ccc(Oc3c(F)cc(cc3Cl)C(F)(F)F)cc12"}, {"compound_id": 3233504, "pref_name": "1-ACETYL-2-(2-CHLOROETHYL)PYRROLIDINE", "inchikey": "WLNNEGUFXLRIMD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14ClNO/c1-7(11)10-6-2-3-8(10)4-5-9/h8H,2-6H2,1H3", "smiles": "O=C(N1CCCC1CCCl)C"}, {"compound_id": 2324907, "pref_name": "PF-04776548", "inchikey": "OYKZKGBMHATGTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16FN3O3/c1-25-16-8-12(19)3-2-11(16)10-21-6-4-13-14-5-7-22(24)18(23)17(14)20-9-15(13)21/h2-4,6,8-9,24H,5,7,10H2,1H3", "smiles": "COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3"}, {"compound_id": 3253666, "pref_name": "2-[(1-METHYLHEPTYL)AMINO]ETHANOL", "inchikey": "FTBVOJZWVWWLFB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H23NO/c1-3-4-5-6-7-10(2)11-8-9-12/h10-12H,3-9H2,1-2H3", "smiles": "OCCNC(C)CCCCCC"}, {"compound_id": 3256521, "pref_name": "(E)-4-ETHYLHEX-2-ENOIC ACID", "inchikey": "JUAHIVUUUQRPLE-AATRIKPKSA-N", "inchi": "InChI=1/C8H14O2/c1-3-7(4-2)5-6-8(9)10/h5-7H,3-4H2,1-2H3,(H,9,10)", "smiles": "O=C(O)C=CC(CC)CC"}, {"compound_id": 2125057, "pref_name": "PRIMAQUINE PHOSPHATE", "inchikey": "GJOHLWZHWQUKAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21N3O.2H3O4P/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14;2*1-5(2,3)4/h4,6,8-11,18H,3,5,7,16H2,1-2H3;2*(H3,1,2,3,4)", "smiles": "COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O"}, {"compound_id": 3456725, "pref_name": "4-CHLOROPHENYL 4-(3-(2,6-DIFLUOROBENZOYL)UREIDO)-BENZENESULFONATE", "inchikey": "NPTZRWYQXBBHST-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClF2N2O5S/c21-12-4-8-14(9-5-12)30-31(28,29)15-10-6-13(7-11-15)24-20(27)25-19(26)18-16(22)2-1-3-17(18)23/h1-11H,(H2,24,25,26,27)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)Oc3ccc(Cl)cc3"}, {"compound_id": 3246415, "pref_name": "ISOAMYL NONANOATE", "inchikey": "SHGMLOSSRPFLKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3", "smiles": "CCCCCCCCC(=O)OCCC(C)C"}, {"compound_id": 3450108, "pref_name": "1-PHENOXY-4-(3-PROPOXYPROPOXY)BENZENE", "inchikey": "LVHZXDFAVDDALO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O3/c1-2-13-19-14-6-15-20-16-9-11-18(12-10-16)21-17-7-4-3-5-8-17/h3-5,7-12H,2,6,13-15H2,1H3", "smiles": "CCCOCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3243258, "pref_name": "LECONOTIDE", "inchikey": "HBMCYCKNGADUQP-CFIKXUEXSA-N", "inchi": "InChI=1S/C107H179N35O36S7/c1-51(2)33-64(129-91(163)62(20-11-15-30-111)127-100(172)71(44-147)135-103(175)73(47-181)137-93(165)60(18-9-13-28-109)124-85(157)53(5)121-77(150)36-117-87(159)58(17-8-12-27-108)126-99(171)70(43-146)134-92(164)61(19-10-14-29-110)125-86(158)57(112)45-179)95(167)128-63(26-32-185-7)94(166)130-65(34-55-22-24-56(149)25-23-55)96(168)131-66(35-81(154)155)97(169)138-76(50-184)104(176)140-75(49-183)102(174)133-67(40-143)88(160)118-37-79(152)123-69(42-145)98(170)139-74(48-182)101(173)132-68(41-144)89(161)119-39-80(153)141-83(54(6)148)106(178)142-82(52(3)4)105(177)120-38-78(151)122-59(21-16-31-116-107(114)115)90(162)136-72(46-180)84(113)156/h22-25,46,48-49,51-54,57-76,82-83,143-149,179,181,184H,8-21,26-45,47,50,108-112H2,1-7H3,(H2,113,156)(H,117,159)(H,118,160)(H,119,161)(H,120,177)(H,121,150)(H,122,151)(H,123,152)(H,124,157)(H,125,158)(H,126,171)(H,127,172)(H,128,167)(H,129,163)(H,130,166)(H,131,168)(H,132,173)(H,133,174)(H,134,164)(H,135,175)(H,136,162)(H,137,165)(H,138,169)(H,139,170)(H,140,176)(H,141,153)(H,142,178)(H,154,155)(H4,114,115,116)/t53-,54+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,82-,83-/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C=S)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C=S)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C=S)C(N)=O"}, {"compound_id": 3212906, "pref_name": "DIHYDROGEN BIS[2-[[5-(AMINOSULPHONYL)-2-HYDROXYPHENYL]AZO]-3-OXO-N-PHENYLBUTYRAMIDATO(2-)]COBALTATE(2-)", "inchikey": "WSXBCVNSUMXNCM-FMQUCBEESA-N", "inchi": "InChI=1S/C16H16N4O5S/c1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22/h2-9,15,22H,1H3,(H,18,23)(H2,17,24,25)/b20-19+", "smiles": "[Co++].CC(=O)/C(=N/Nc1cc(ccc1[O-])[S](N)(=O)=O)C(=O)[N-]c2ccccc2.CC(=O)/C(=N/Nc3cc(ccc3[O-])[S](N)(=O)=O)C(=O)[N-]c4ccccc4;[Na+].[Co+3].CC(=O)/C(=N/Nc1cc(ccc1[O-])[S](N)(=O)=O)C(=O)[N-]c2ccccc2.CC(=O)/C(=N/Nc3cc(ccc3[O-])[S](N)(=O)=O)C(=O)[N-]c4ccccc4;[Co+3].CC(=O)/C(=N/Nc1cc(ccc1[O-])[S](N)(=O)=O)C(=O)[N-]c2ccccc2.[H+].CC(=O)/C(=N/Nc3cc(ccc3[O-])[S](N)(=O)=O)C(=O)[N-]c4ccccc4;[Na+].[Na+].[Co++].CC(=O)/C(=N/Nc1cc(ccc1[O-])[S](N)(=O)=O)C(=O)[N-]c2ccccc2.CC(=O)/C(=N/Nc3cc(ccc3[O-])[S](N)(=O)=O)C(=O)[N-]c4ccccc4"}, {"compound_id": 3432050, "pref_name": "2,3-DIBROMOPROPANOL", "inchikey": "QWVCIORZLNBIIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2", "smiles": "OCC(Br)CBr"}, {"compound_id": 3237450, "pref_name": "NONOXYNOL-6 PHOS- PHATE", "inchikey": "GPGULEOZHQSGDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H49O10P/c1-2-3-4-5-6-7-8-11-26-12-9-10-13-27(26)36-24-22-34-20-18-32-16-14-31-15-17-33-19-21-35-23-25-37-38(28,29)30/h9-10,12-13H,2-8,11,14-25H2,1H3,(H2,28,29,30)", "smiles": "CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCO[P](O)(O)=O"}, {"compound_id": 3459092, "pref_name": "4-[5-(5'-FLUORO-2'-METHOXYBIPHENYL-3-YL)-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL]BUTANENITRILE", "inchikey": "CRGOVRPHYROMFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16FN3O3/c1-25-17-8-7-15(20)12-16(17)13-5-4-6-14(11-13)18-22-23(19(24)26-18)10-3-2-9-21/h4-8,11-12H,2-3,10H2,1H3", "smiles": "COc1ccc(F)cc1c2cccc(c2)C3=NN(CCCC#N)C(=O)O3"}, {"compound_id": 3232192, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 1,2,2,6,6-PENTAMETHYL-4-PIPERIDINYL ESTER", "inchikey": "NWPIOULNZLJZHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25NO2/c1-10(2)12(16)17-11-8-13(3,4)15(7)14(5,6)9-11/h11H,1,8-9H2,2-7H3", "smiles": "CC(=C)C(=O)OC1CC(N(C(C1)(C)C)C)(C)C"}, {"compound_id": 3444513, "pref_name": "4-(3-OXO-3-(5-(N-(4-PROPYLPHENYL)SULFAMOYL)NAPHTHALEN-1-YLAMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "OCJVHNYXWSBCHC-XDJHFCHBSA-N", "inchi": "InChI=1S/C32H30N2O7S/c1-4-7-23-12-16-25(17-13-23)34-42(38,39)31-11-6-8-26-27(31)9-5-10-28(26)33-32(37)19-15-24-14-18-29(40-21(2)35)30(20-24)41-22(3)36/h5-6,8-20,34H,4,7H2,1-3H3,(H,33,37)/b19-15+", "smiles": "CCCc1ccc(NS(=O)(=O)c2cccc3c(NC(=O)\\C=C\\c4ccc(OC(=O)C)c(OC(=O)C)c4)cccc23)cc1"}, {"compound_id": 3245186, "pref_name": "6-AMINO-2,3-DIHYDRO-5-OCTYL-2-THIOXO-1H-PYRIMIDIN-4-ONE", "inchikey": "GQSSHZFLZUFCRK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H21N3OS/c1-2-3-4-5-6-7-8-9-10(13)14-12(17)15-11(9)16/h2-8H2,1H3,(H4,13,14,15,16,17)", "smiles": "O=C1NC(=S)NC(N)=C1CCCCCCCC"}, {"compound_id": 3218399, "pref_name": "2-[(2-CYANOETHYL)PHENYLAMINO]ETHYL PHENOXYACETATE", "inchikey": "IUUVJKBIGNPNMT-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20N2O3/c20-12-7-13-21(17-8-3-1-4-9-17)14-15-23-19(22)16-24-18-10-5-2-6-11-18/h1-6,8-11H,7,13-16H2", "smiles": "N#CCCN(C=1C=CC=CC1)CCOC(=O)COC=2C=CC=CC2"}, {"compound_id": 3447307, "pref_name": "(E)-N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5-METHOXYTETRAHYDROPYRIMIDIN-2(1H)-YLIDENE)NITRAMIDE", "inchikey": "BYSMCUYUNVLLCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClN5O3/c1-20-9-5-14-11(15-17(18)19)16(7-9)6-8-2-3-10(12)13-4-8/h2-4,9H,5-7H2,1H3,(H,14,15)", "smiles": "COC1CN\\C(=N/[N+](=O)[O-])\\N(Cc2ccc(Cl)nc2)C1"}, {"compound_id": 3232712, "pref_name": "ETHANOL, 2,2'-[[3-(DIMETHYLAMINO)PROPYL]IMINO]BIS-", "inchikey": "RDOJBMGPKKSKCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22N2O2/c1-10(2)4-3-5-11(6-8-12)7-9-13/h12-13H,3-9H2,1-2H3", "smiles": "CN(C)CCCN(CCO)CCO"}, {"compound_id": 3204417, "pref_name": "N-[2-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]OCTADECA-9,12-DIEN-1-AMIDE", "inchikey": "IGTHUKCHFWQYHW-UHFFFAOYSA-N", "inchi": "InChI=1/C26H53N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)31-25-24-30-23-22-29-21-20-28-19-18-27/h6-7,9-10,28-30H,2-5,8,11-25,27H2,1H3,(H,31,32)", "smiles": "O=C(NCCNCCNCCNCCN)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3199311, "pref_name": "1,4-DICHLORO-2-(TRICHLOROMETHYL)BENZENE", "inchikey": "GSRCWOBJTVTICJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl5/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H", "smiles": "Clc1cc(c(Cl)cc1)C(Cl)(Cl)Cl"}, {"compound_id": 3223261, "pref_name": "5-ISOPROPYL-IMIDAZOLIDINE-2,4-DIONE", "inchikey": "PBNUQCWZHRMSMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O2/c1-3(2)4-5(9)8-6(10)7-4/h3-4H,1-2H3,(H2,7,8,9,10)", "smiles": "CC(C)C1NC(=O)NC1=O"}, {"compound_id": 3234946, "pref_name": "OCTADECANOIC ACID, BUTYL ESTER", "inchikey": "ULBTUVJTXULMLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCCC"}, {"compound_id": 3444403, "pref_name": "6-METHOXY-3,7-DIMETHYLISOCHROMAN-8-YL METHYLCARBAMATE", "inchikey": "OLWYKOUWRYMLLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO4/c1-8-5-10-6-12(17-4)9(2)13(11(10)7-18-8)19-14(16)15-3/h6,8H,5,7H2,1-4H3,(H,15,16)", "smiles": "CNC(=O)Oc1c(C)c(OC)cc2CC(C)OCc12"}, {"compound_id": 3249851, "pref_name": "(1A,2\u00df,4\u00df)-1-METHYL-2,4-BIS(METHYLVINYL)-1-VINYLCYCLOHEXANE", "inchikey": "OPFTUNCRGUEPRZ-ZNMIVQPWSA-N", "inchi": "InChI=1/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3", "smiles": "C=CC1(C)CCC(C(=C)C)CC1C(=C)C"}, {"compound_id": 3215789, "pref_name": "2-CHLORO-N-[(STEARYLAMINO)CARBONYL]ETHANESULFONAMIDE", "inchikey": "UGURZQIXJUOTML-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H43ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(25)24-28(26,27)20-18-22/h2-20H2,1H3,(H2,23,24,25)", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)CCCl"}, {"compound_id": 3435084, "pref_name": "(CIS)-5-(6-CHLORO-PYRIDIN-3-YLMETHYL)-6-NITRO-8-PROPYL-1,2,3,3A,4,5,7,8,9,9B-DECAHYDRO-5,8,9A-TRIAZA-CYCLOPENTA[A]NAPHTHALENE", "inchikey": "SEMYTGMRSSMNBN-HZPDHXFCSA-N", "inchi": "InChI=1S/C19H26ClN5O2/c1-2-8-22-12-17(25(26)27)19-23(10-14-6-7-18(20)21-9-14)11-15-4-3-5-16(15)24(19)13-22/h6-7,9,15-16H,2-5,8,10-13H2,1H3/t15-,16-/m1/s1", "smiles": "CCCN1CN2[C@@H]3CCC[C@@H]3CN(Cc4ccc(Cl)nc4)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3438077, "pref_name": "2-(1-((1-(1H-INDOL-3-YL)ETHYLIDENEAMINO)METHYL)CYCLOHEXYL)ACETIC ACID", "inchikey": "WLIVJJIIYHAVSF-KGENOOAVSA-N", "inchi": "InChI=1S/C19H24N2O2/c1-14(16-12-20-17-8-4-3-7-15(16)17)21-13-19(11-18(22)23)9-5-2-6-10-19/h3-4,7-8,12,20H,2,5-6,9-11,13H2,1H3,(H,22,23)/b21-14+", "smiles": "C\\C(=N/CC1(CC(=O)O)CCCCC1)\\c2c[nH]c3ccccc23"}, {"compound_id": 3199285, "pref_name": "CAFEDRINE", "inchikey": "UJSKUDDDPKGBJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3", "smiles": "CC(NCCn1cnc2n(C)c(=O)n(C)c(=O)c12)C(O)c1ccccc1"}, {"compound_id": 3243760, "pref_name": "ALTITOXIN A", "inchikey": "LGLGMAPTXWEBIH-MGZPQWHJSA-N", "inchi": "InChI=1S/C15H24O4/c1-12(2)6-5-7-13(3)10(11(16)17)14(4,18)8-9-15(12,13)19-9/h9-10,18H,5-8H2,1-4H3,(H,16,17)/t9-,10+,13+,14-,15+/m0/s1", "smiles": 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"CCOP(=O)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\COc3ccccc3"}, {"compound_id": 3227361, "pref_name": "4-[(4-CHLORO-2-METHYLPHENYL)AZO]-3-HYDROXY-N-(2-METHYLPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "XCVUQESRBODIHT-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20ClN3O2/c1-15-7-3-6-10-21(15)27-25(31)20-14-17-8-4-5-9-19(17)23(24(20)30)29-28-22-12-11-18(26)13-16(22)2/h3-14,30H,1-2H3,(H,27,31)", "smiles": "O=C(NC=1C=CC=CC1C)C2=CC=3C=CC=CC3C(N=NC4=CC=C(Cl)C=C4C)=C2O"}, {"compound_id": 3195359, "pref_name": "D-ALANINE METHYL ESTER", "inchikey": "DWKPPFQULDPWHX-GSVOUGTGSA-N", "inchi": "InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m1/s1", "smiles": "COC(=O)[C@H](N)C"}, {"compound_id": 3210480, "pref_name": "BENZENE, 1-ETHOXY-4-METHYL-", "inchikey": "WSWPHHNIHLTAHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-3-10-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3", "smiles": "CCOc1ccc(C)cc1"}, {"compound_id": 3441077, "pref_name": "3-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)BENZONITRILE", "inchikey": 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"inchikey": "PPUJGFQUPKVNCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN6S/c1-2-3-12-18-20-15-22(12)21-14(23-15)11-8-17-19-13(11)9-4-6-10(16)7-5-9/h4-8H,2-3H2,1H3,(H,17,19)", "smiles": "CCCc1nnc2sc(nn12)c3c[nH]nc3c4ccc(Cl)cc4"}, {"compound_id": 3437457, "pref_name": "N'-(1-(3-CHLOROPHENYL)-3-P-TOLYL-1H-PYRAZOL-5-YL)-N,N-DIMETHYLFORMIMIDAMIDE", "inchikey": "AUCLVMRSITYUSX-FYJGNVAPSA-N", "inchi": "InChI=1S/C19H19ClN4/c1-14-7-9-15(10-8-14)18-12-19(21-13-23(2)3)24(22-18)17-6-4-5-16(20)11-17/h4-13H,1-3H3/b21-13+", "smiles": "CN(C)\\C=N\\c1cc(nn1c2cccc(Cl)c2)c3ccc(C)cc3"}, {"compound_id": 3243122, "pref_name": "POTASSIUM 3-(4-BENZOYL-3-HYDROXYPHENOXY)PROPANESULPHONATE", "inchikey": "WPCVHNDQJMGGOE-UHFFFAOYSA-M", "inchi": "InChI=1/C16H16O6S.K/c17-15-11-13(22-9-4-10-23(19,20)21)7-8-14(15)16(18)12-5-2-1-3-6-12;/h1-3,5-8,11,17H,4,9-10H2,(H,19,20,21);/q;+1/p-1", "smiles": "[K+].O=C(C=1C=CC=CC1)C2=CC=C(OCCCS(=O)(=O)[O-])C=C2O"}, {"compound_id": 3460252, "pref_name": 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"pref_name": "(E/Z)-2-(ISOPROPYLCARBAMOYL)-N'-(4-HYDROXYBENZYLIDENE)-5-CHLOROBENZOHYDRAZIDE", "inchikey": "BASGHWRVTIGGDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O3/c1-11(2)21-17(24)15-8-5-13(19)9-16(15)18(25)22-20-10-12-3-6-14(23)7-4-12/h3-11,23H,1-2H3,(H,21,24)(H,22,25)", "smiles": "CC(C)NC(=O)c1ccc(Cl)cc1C(=O)N\\N=C\\c2ccc(O)cc2"}, {"compound_id": 3257271, "pref_name": "6,6-DIMETHYL-5,7-DIOXASPIRO(2.5)OCTANE-4,8-DIONE", "inchikey": "AXJVPXNVESYGDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O4/c1-7(2)11-5(9)8(3-4-8)6(10)12-7/h3-4H2,1-2H3", "smiles": "CC1(C)OC(=O)C2(CC2)C(=O)O1"}, {"compound_id": 3230220, "pref_name": "2-HYDROXYPROPYL HEPTANOATE", "inchikey": "DZOOROWXIIPFGA-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O3/c1-3-4-5-6-7-10(12)13-8-9(2)11/h9,11H,3-8H2,1-2H3", "smiles": "O=C(OCC(O)C)CCCCCC"}, {"compound_id": 3452078, "pref_name": "5-(2-PHENYL-1H-INDOL-3-YL)-7-PHENYLPYRIDO[2,3-D]PYRIMIDIN-4(3H)-ONE", "inchikey": "OAGIPXWSYCKYJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18N4O/c32-27-24-20(15-22(17-9-3-1-4-10-17)31-26(24)28-16-29-27)23-19-13-7-8-14-21(19)30-25(23)18-11-5-2-6-12-18/h1-16,30H,(H,28,29,31,32)", "smiles": "O=C1NC=Nc2nc(cc(c12)c3c([nH]c4ccccc34)c5ccccc5)c6ccccc6"}, {"compound_id": 3219120, "pref_name": "2-BROMONONAN-1-OIC ACID", "inchikey": "MELJYLJLJXTLGX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17BrO2/c1-2-3-4-5-6-7-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12)", "smiles": "O=C(O)C(Br)CCCCCCC"}, {"compound_id": 3208727, "pref_name": "4-[[2-[(4-METHYL-2-NITROPHENYL)AZO]-1,3-DIOXOBUTYL]AMINO]BENZENESULPHONIC ACID", "inchikey": "GXGINBOQJUFKAI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16N4O7S/c1-10-3-8-14(15(9-10)21(24)25)19-20-16(11(2)22)17(23)18-12-4-6-13(7-5-12)29(26,27)28/h3-9,16H,1-2H3,(H,18,23)(H,26,27,28)", "smiles": "O=C(NC1=CC=C(C=C1)S(=O)(=O)O)C(N=NC2=CC=C(C=C2[N+](=O)[O-])C)C(=O)C"}, {"compound_id": 3253400, "pref_name": "METHYLDIPHENYLPHOSPHINE", "inchikey": "UJNZOIKQAUQOCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13P/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3", "smiles": "CP(c1ccccc1)c1ccccc1"}, {"compound_id": 3445214, "pref_name": "N'-(2-CHLORO-7-METHOXYQUINOLIN-3-YL)METHYLIDENE-4-HYDROXY-2-METHYL-2H-1,2-BENZOTHIAZINE-3-CARBOHYDRAZIDE1,1-DIOXIDE", "inchikey": "LVFNNRQUCPDBRO-FOKLQQMPSA-N", "inchi": "InChI=1S/C21H17ClN4O5S/c1-26-18(19(27)15-5-3-4-6-17(15)32(26,29)30)21(28)25-23-11-13-9-12-7-8-14(31-2)10-16(12)24-20(13)22/h3-11,27H,1-2H3,(H,25,28)/b23-11+", "smiles": "COc1ccc2cc(\\C=N\\NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)c(Cl)nc2c1"}, {"compound_id": 3241241, "pref_name": "BUTOXYCARBOXIM", "inchikey": "CTJBHIROCMPUKL-WEVVVXLNSA-N", "inchi": "InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+", "smiles": "CNC(=O)ON=C(/C)C(C)S(C)(=O)=O"}, {"compound_id": 3262190, "pref_name": "1-(2-HYDROXY-1-NAPHTHYL)ETHAN-1-ONE", "inchikey": "VUIOUIWZVKVFCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c1-8(13)12-10-5-3-2-4-9(10)6-7-11(12)14/h2-7,14H,1H3", "smiles": "CC(=O)c1c2ccccc2ccc1O"}, {"compound_id": 3203127, "pref_name": "2-ETHYLOCTAN-1-OL", "inchikey": "HTRVTKUOKQWGMO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-3-5-6-7-8-10(4-2)9-11/h10-11H,3-9H2,1-2H3", "smiles": "OCC(CC)CCCCCC"}, {"compound_id": 3242880, "pref_name": "L-HOMOCITRULLINE", "inchikey": "XIGSAGMEBXLVJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)", "smiles": "O=C(N)NCCCCC(N)C(=O)O"}, {"compound_id": 3228885, "pref_name": "CAULOPHYLLINE", "inchikey": "CULUKMPMGVXCEI-RGURZIINSA-N", "inchi": "InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10?/m0/s1", "smiles": "[H]C12C[C@@H](CN(C)C1)CN1C(=O)C=CC=C21"}, {"compound_id": 3431640, "pref_name": "3-(4-AMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDIN-2-YLIMINO)-5-CHLORO-1-((2-METHYLPIPERIDIN-1-YL)METHYL)INDOLIN-2-ONE", "inchikey": "QXCRQBPTPUPMSN-IVQJCJPDSA-N", "inchi": "InChI=1S/C29H33ClN6O4/c1-17-7-5-6-10-35(17)16-36-22-9-8-20(30)14-21(22)25(28(36)37)33-29-32-15-19(27(31)34-29)11-18-12-23(38-2)26(40-4)24(13-18)39-3/h8-9,12-15,17H,5-7,10-11,16H2,1-4H3,(H2,31,32,34)/b33-25-", "smiles": "COc1cc(Cc2cnc(\\N=C\\3/C(=O)N(CN4CCCCC4C)c5ccc(Cl)cc35)nc2N)cc(OC)c1OC"}, {"compound_id": 3428979, "pref_name": "2-FLUORO-9-(2-ISOPROPOXY-ETHYL)-8-(3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE ", "inchikey": "BYANVKBPICPBQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26FN5O4/c1-11(2)30-7-6-26-15(23-16-18(22)24-20(21)25-19(16)26)10-12-8-13(27-3)17(29-5)14(9-12)28-4/h8-9,11H,6-7,10H2,1-5H3,(H2,22,24,25)", "smiles": "COc1cc(Cc2nc3c(N)nc(F)nc3n2CCOC(C)C)cc(OC)c1OC"}, {"compound_id": 3199440, "pref_name": "5-BROMO-N-[2,11-DIHYDROXY-7-(2-METHYLPROPYL)-5,8-DIOXO-4-PROPAN-2-YL-3-OXA-6,9-DIAZATRICYCLO[7.3.0.02,6]DODECAN-4-YL]-7-METHYL-6,6A,8,9-TETRAHYDRO-4H-INDOLO[4,3-FG]QUINOLINE-9-CARBOXAMIDE", "inchikey": "XNJNYHSBPHWTQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H40BrN5O6/c1-15(2)9-24-29(41)37-14-18(39)11-25(37)32(43)38(24)30(42)31(44-32,16(3)4)35-28(40)17-10-20-19-7-6-8-22-26(19)21(27(33)34-22)12-23(20)36(5)13-17/h6-8,10,15-18,23-25,34,39,43H,9,11-14H2,1-5H3,(H,35,40)", "smiles": "CC(C)CC1C(=O)N2CC(CC2C2(N1C(=O)C(C(C)C)(N=C(C1C=C3c4cccc5c4c(CC3N(C)C1)c(Br)[nH]5)O)O2)O)O"}, {"compound_id": 3229709, "pref_name": "1-[BIS(2-CHLOROETHOXYPHOSPHINYL]ETHYL 2-CHLOROETHYL [1-[[(2-CHLOROETHOXY)(2-CHLOROETHYL)PHOSPHINYL]OXY]ETHYL]PHOSPHONATE", "inchikey": "QDLQFWNOQPOPHV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28Cl5O9P3/c1-13(27-29(20,12-7-19)23-8-3-15)31(22,26-11-6-18)28-14(2)30(21,24-9-4-16)25-10-5-17/h13-14H,3-12H2,1-2H3", "smiles": "O=P(OCCCl)(OC(C)P(=O)(OCCCl)OC(C)P(=O)(OCCCl)OCCCl)CCCl"}, {"compound_id": 3228147, "pref_name": "DIBENZO[A,L]PYRENE-11-OL, 12-O-GLUCURONIDE", "inchikey": "VYNUATGPWOYQRU-NEOPOEGOSA-N", "inchi": "InChI=1S/C30H22O8/c31-24-19-12-14-9-8-13-4-3-7-16-15-5-1-2-6-17(15)23(22(14)21(13)16)18(19)10-11-20(24)37-30-27(34)25(32)26(33)28(38-30)29(35)36/h1-12,25-28,30-34H,(H,35,36)/t25-,26-,27+,28-,30+/m0/s1", "smiles": "c1ccc2c(c1)c1cccc3ccc4cc5c(ccc(c5O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)O)c2c4c13"}, {"compound_id": 3455487, "pref_name": "N-(1-((6-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "QICIUUYZZFPFFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9ClF3N5O2/c11-8-7(10(12,13)14)3-6(4-16-8)5-18-2-1-15-9(18)17-19(20)21/h3-4H,1-2,5H2,(H,15,17)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1Cc2cnc(Cl)c(c2)C(F)(F)F"}, {"compound_id": 3430981, "pref_name": "GLAUCARUBOL", "inchikey": "YJIBLZYQKYKXFP-GVLZQXCASA-N", "inchi": "InChI=1S/C20H28O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-15,17,21-24,26H,5-6H2,1-3H3/t8-,9+,10+,11-,12-,13-,14-,15-,17-,18-,19+,20+/m1/s1", "smiles": 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"Oc1ccoc1C(=O)\\C=C\\c2occc2"}, {"compound_id": 3231672, "pref_name": "2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTANE-3-THIOL", "inchikey": "BLTKIZZDFQAPPT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18S/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3", "smiles": "SC1CC2CC(C1C)C2(C)C"}, {"compound_id": 3253510, "pref_name": "2-IODO-1H,1H,2H,3H,3H-PERFLUORODECAN-1-OL", "inchikey": "DQVFKOBJDNVRJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6F15IO/c11-4(12,1-3(26)2-27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h3,27H,1-2H2", "smiles": "OCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3450837, "pref_name": "2-TERT-BUTYL-4-METHYL-N-(5-(PERFLUOROPROPYL)-1,3,4-THIADIAZOL-2-YL)THIAZOLE-5-CARBOXAMIDE", "inchikey": "XCNPHIUIXRJCHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13F7N4OS2/c1-5-6(27-8(22-5)11(2,3)4)7(26)23-10-25-24-9(28-10)12(15,16)13(17,18)14(19,20)21/h1-4H3,(H,23,25,26)", "smiles": "Cc1nc(sc1C(=O)Nc2nnc(s2)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3262136, "pref_name": "OXALIC ACID-D2", "inchikey": "MUBZPKHOEPUJKR-ZSJDYOACSA-N", "inchi": "InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/i/hD2", "smiles": "O([2H])C(=O)C(=O)O[2H]"}, {"compound_id": 3195823, "pref_name": "2-BROMOETHYL P-BROMOPHENYL ETHER", "inchikey": "SRGBSEMMGLSUMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Br2O/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2", "smiles": "BrCCOc1ccc(Br)cc1"}, {"compound_id": 3253887, "pref_name": "26-HYDROXY-3,6,9,12,15,18,21,24-OCTAOXAHEXACOSYL OCTANOATE", "inchikey": "JDCZHVOWYSDFJM-UHFFFAOYSA-N", "smiles": "CCCCCCCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)=O"}, {"compound_id": 3194984, "pref_name": "CYCLOHEXANE, NONYL-", "inchikey": "CLMFECCMAVQYQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h15H,2-14H2,1H3", "smiles": "CCCCCCCCCC1CCCCC1"}, {"compound_id": 3245539, "pref_name": "METHANESULFONAMIDE, N-[4-(CHLOROACETYL)PHENYL]-", "inchikey": "DRQKKEYKSSAVTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10ClNO3S/c1-15(13,14)11-8-4-2-7(3-5-8)9(12)6-10/h2-5,11H,6H2,1H3", "smiles": "CS(=O)(=O)Nc1ccc(cc1)C(=O)CCl"}, {"compound_id": 3227674, "pref_name": "DISODIUM 3,3'-[(3,3'-DIMETHYL[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[2,4-DIAMINO-5-METHYLBENZENESULPHONATE]", "inchikey": "KJPDHFPPVKRMMG-UHFFFAOYSA-L", "inchi": "InChI=1/C28H30N8O6S2.2Na/c1-13-9-17(5-7-19(13)33-35-27-23(29)15(3)11-21(25(27)31)43(37,38)39)18-6-8-20(14(2)10-18)34-36-28-24(30)16(4)12-22(26(28)32)44(40,41)42;;/h5-12H,29-32H2,1-4H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(=C(N)C(N=NC=2C=CC(=CC2C)C3=CC=C(N=NC=4C(N)=C(C=C(C4N)S(=O)(=O)[O-])C)C(=C3)C)=C1N)C"}, {"compound_id": 3448132, "pref_name": "6-CHLORO-3-ISOPROPYL-2-PROPOXY-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "OYWSNMASLPOJBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19ClNO2PS/c1-4-7-16-18(19)15(10(2)3)9-11-8-12(14)5-6-13(11)17-18/h5-6,8,10H,4,7,9H2,1-3H3", "smiles": "CCCOP1(=S)Oc2ccc(Cl)cc2CN1C(C)C"}, {"compound_id": 3434880, "pref_name": "2-EXO-HYDROXY-1,4-CINEOLE", "inchikey": "IFQZADDJTDGGCP-OPRDCNLKSA-N", "inchi": "InChI=1S/C10H18O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1", "smiles": "CC(C)[C@]12CC[C@@](C)(O1)[C@H](O)C2"}, {"compound_id": 3238561, "pref_name": "TALTRIMIDE", "inchikey": "NZKNHIQZWSVJGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O4S/c1-9(2)14-20(18,19)8-7-15-12(16)10-5-3-4-6-11(10)13(15)17/h3-6,9,14H,7-8H2,1-2H3", "smiles": "CC(C)N[S](=O)(=O)CCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3456767, "pref_name": "CINNAMIC ALDEHYDE", "inchikey": "KJPRLNWUNMBNBZ-DAXSKMNVSA-N", "inchi": "InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4-", "smiles": "O=C\\C=C/c1ccccc1"}, {"compound_id": 3210662, "pref_name": "M-TERT-BUTYLPHENYL METHYLCARBAMATE", "inchikey": "FSJYRLHKLVGCNH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO2/c1-12(2,3)9-6-5-7-10(8-9)15-11(14)13-4/h5-8H,1-4H3,(H,13,14)", "smiles": "O=C(OC1=CC=CC(=C1)C(C)(C)C)NC"}, {"compound_id": 3227873, "pref_name": "1,2-DICHLORO-1,1,2,2-TETRAMETHYLDISILANE", "inchikey": "SFAZXBAPWCPIER-UHFFFAOYSA-N", "inchi": "InChI=1/C4H12Cl2Si2/c1-7(2,5)8(3,4)6/h1-4H3", "smiles": "Cl[Si](C)(C)[Si](Cl)(C)C"}, {"compound_id": 3216701, "pref_name": "SARIPIDEM", "inchikey": "LIFDPEORUVTOCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3O/c1-3-6-18(24)22(2)13-16-19(14-8-10-15(20)11-9-14)21-17-7-4-5-12-23(16)17/h4-5,7-12H,3,6,13H2,1-2H3", "smiles": "CCCC(=O)N(C)Cc1n2ccccc2nc1c3ccc(Cl)cc3"}, {"compound_id": 3193792, "pref_name": "3-ETHENYL-6-[HYDROXY-(6-METHOXYQUINOLIN-4-YL)METHYL]-1-AZABICYCLO[2.2.2]OCTAN-3-OL", "inchikey": "BSRUJCFCZKMFMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3", "smiles": "C=CC1(CN2CCC1CC2C(c1ccnc2ccc(cc12)OC)O)O"}, {"compound_id": 3238432, "pref_name": "MONO[2-(2-ETHYLHEXANEOXY)ETHYL] PHOSPHATE, POTASSIUM SALT", "inchikey": "VENOOAZURGUSRD-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H23O5P.K/c1-3-5-6-10(4-2)9-14-7-8-15-16(11,12)13;/h10H,3-9H2,1-2H3,(H2,11,12,13);/q;+1/p-1", "smiles": "[K+].CCCCC(CC)COCCOP(O)([O-])=O"}, {"compound_id": 2320385, "pref_name": "CALCIUM METRIZOATE", "inchikey": "PPUUBZDQNSSJDN-UHFFFAOYSA-L", "inchi": "InChI=1S/2C12H11I3N2O4.Ca/c2*1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h2*1-3H3,(H,16,18)(H,20,21);/q;;+2/p-2", "smiles": "CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Ca+2]"}, {"compound_id": 3231200, "pref_name": "1-CHLORODIBENZO-P-DIOXIN", "inchikey": "VGGGRWRBGXENKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7ClO2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H", "smiles": "ClC1=CC=CC2=C1OC1=CC=CC=C1O2"}, {"compound_id": 3260425, "pref_name": "[1-(1-ETHOXYETHOXY)ETHYL]BENZENE", "inchikey": "VFIWVXFOXFCGOO-UHFFFAOYSA-N", "inchi": 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"ATQOGFAUUNCKHV-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-3-5-7-9-11(13)12(14)10-8-6-4-2/h11,13H,3-10H2,1-2H3", "smiles": "O=C(CCCCC)C(O)CCCCC"}, {"compound_id": 2126601, "pref_name": "ENTOSPLETINIB", "inchikey": "XSMSNFMDVXXHGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)", "smiles": "c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1"}, {"compound_id": 3456003, "pref_name": "3-METHYL-4-NITROPHENYL DIETHYLCARBAMATE", "inchikey": "CTRZLKBMYNXJCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O4/c1-4-13(5-2)12(15)18-10-6-7-11(14(16)17)9(3)8-10/h6-8H,4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)Oc1ccc(c(C)c1)[N+](=O)[O-]"}, {"compound_id": 3435423, "pref_name": "DIHYDROBIOCHANIN A", "inchikey": "XPZQBSCTDLGDBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3", "smiles": 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"InChI=1S/C18H18ClN3O5S/c1-3-9-20-17(23)15-14(22-27-16(15)18(24)21-10-4-2)11-28(25,26)13-7-5-12(19)6-8-13/h3-8H,1-2,9-11H2,(H,20,23)(H,21,24)", "smiles": "Clc1ccc(cc1)S(=O)(=O)Cc2noc(C(=O)NCC=C)c2C(=O)NCC=C"}, {"compound_id": 3252188, "pref_name": "ETHYL A-ALLYLCYCLOPENT-2-ENE-1-ACETATE", "inchikey": "LLGQUDIFQHRDGK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2/c1-3-7-11(12(13)14-4-2)10-8-5-6-9-10/h3,5,8,10-11H,1,4,6-7,9H2,2H3", "smiles": "O=C(OCC)C(CC=C)C1C=CCC1"}, {"compound_id": 3214214, "pref_name": "N-A-ACETYL-L-LYSINE", "inchikey": "VEYYWZRYIYDQJM-ZETCQYMHSA-N", "inchi": "InChI=1/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)", "smiles": "O=C(NC(C(=O)O)CCCCN)C"}, {"compound_id": 3205629, "pref_name": "SODIUM TETRADECENE-1-SULPHONATE", "inchikey": "RUTSRVMUIGMTHJ-UHFFFAOYSA-M", "inchi": "InChI=1/C14H28O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;/h13-14H,2-12H2,1H3,(H,15,16,17);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=CCCCCCCCCCCCC"}, 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"DIHYDROFERULIC ACID", "inchikey": "BOLQJTPHPSDZHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)", "smiles": "COc1c(O)ccc(CCC(=O)O)c1"}, {"compound_id": 3207495, "pref_name": "4,5-DICYANO-1H-IMIDAZOLE-2-DIAZONIUM CHLORIDE", "inchikey": "MHYOXJBRHRHKKQ-UHFFFAOYSA-M", "inchi": "InChI=1/C5HN6.ClH/c6-1-3-4(2-7)10-5(9-3)11-8;/h(H,9,10);1H/q+1;/p-1", "smiles": "[Cl-].N#CC=1N=C([N+]#N)NC1C#N"}, {"compound_id": 3226596, "pref_name": "SUFOSFAMIDE", "inchikey": "ZSZKJARKHWCBJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18ClN2O5PS/c1-18(13,14)16-8-4-10-17(12)11(6-3-9)5-2-7-15-17/h2-8H2,1H3,(H,10,12)", "smiles": "C[S](=O)(=O)OCCN[P]1(=O)OCCCN1CCCl"}, {"compound_id": 3258467, "pref_name": "3-(2,3-DIBROMOPROPOXY)PROPANE-1,2-DIOL", "inchikey": "OBVZGDWMAIVICC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12Br2O3/c7-1-5(8)3-11-4-6(10)2-9/h5-6,9-10H,1-4H2", "smiles": "BrCC(Br)COCC(O)CO"}, {"compound_id": 2319371, "pref_name": "LY-2940094", "inchikey": "NKQHBJNRBKHUQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3", "smiles": "Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12"}, {"compound_id": 3427209, "pref_name": "FRAXETIN", "inchikey": "HAVWRBANWNTOJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3", "smiles": "COc1cc2C=CC(=O)Oc2c(O)c1O"}, {"compound_id": 3204060, "pref_name": "N,N'-BIS[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]BENZENE-1,4-DIAMINE", "inchikey": "KNPKMWIAPZOEKT-UHFFFAOYSA-N", "inchi": "InChI=1/C34H48N2/c1-31(2,3)23-33(7,8)25-11-15-27(16-12-25)35-29-19-21-30(22-20-29)36-28-17-13-26(14-18-28)34(9,10)24-32(4,5)6/h11-22,35-36H,23-24H2,1-10H3", "smiles": "C=1C=C(C=CC1NC2=CC=C(C=C2)C(C)(C)CC(C)(C)C)NC3=CC=C(C=C3)C(C)(C)CC(C)(C)C"}, {"compound_id": 3201555, "pref_name": "ISOPHYTOL", "inchikey": "KEVYVLWNCKMXJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C=C"}, {"compound_id": 3256283, "pref_name": "BENZENE, 1-(DECYLOXY)-2-(1-METHYLPROPYL)-4-(TRIPHENYLMETHYL)-", "inchikey": "GAXIFKVOUILVHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H48O/c1-4-6-7-8-9-10-11-21-30-40-38-29-28-36(31-37(38)32(3)5-2)39(33-22-15-12-16-23-33,34-24-17-13-18-25-34)35-26-19-14-20-27-35/h12-20,22-29,31-32H,4-11,21,30H2,1-3H3/t32-/m1/s1", "smiles": "CCCCCCCCCCOc1ccc(cc1C(C)CC)C(c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3255765, "pref_name": "N,N'''-1,5-PENTANEDIYLBISGUANIDINE DIHYDROCHLORIDE", "inchikey": "FIHKQNOFFQZHRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N6/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H4,8,9,12)(H4,10,11,13)", "smiles": "[Cl-].[Cl-].NC([NH3+])=NCCCCCN=C(N)[NH3+]"}, {"compound_id": 3122894, "pref_name": "SANFETRINEM CILEXETIL", "inchikey": "QFEICXCLIGZEJB-IRVPUMQPSA-N", "inchi": "InChI=1S/C23H33NO8/c1-12(25)17-19-15-10-7-11-16(29-3)18(15)20(24(19)21(17)26)22(27)30-13(2)31-23(28)32-14-8-5-4-6-9-14/h12-17,19,25H,4-11H2,1-3H3/t12-,13?,15+,16+,17-,19-/m1/s1", "smiles": "CO[C@H]1CCC[C@H]2C1=C(C(=O)OC(C)OC(=O)OC1CCCCC1)N1C(=O)[C@H]([C@@H](C)O)[C@@H]21"}, {"compound_id": 3206592, "pref_name": "BUTANE-1,1-DIAMINE", "inchikey": "QVYARBLCAHCSFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12N2/c1-2-3-4(5)6/h4H,2-3,5-6H2,1H3", "smiles": "CCCC(N)N"}, {"compound_id": 3223994, "pref_name": "1,5-BIS(O-CARBOXYPHENYLTHIO)ANTHRAQUINONE", "inchikey": "BCAONPSJOUWZBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H16O6S2/c29-25-18-10-6-14-22(36-20-12-4-2-8-16(20)28(33)34)24(18)26(30)17-9-5-13-21(23(17)25)35-19-11-3-1-7-15(19)27(31)32/h1-14H,(H,31,32)(H,33,34)", "smiles": "OC(=O)c1c(Sc2c3C(=O)c4cccc(Sc5c(cccc5)C(=O)O)c4C(=O)c3ccc2)cccc1"}, {"compound_id": 3448208, "pref_name": "N-[2-(2-CHLORO-4-THIAZOLYL)ETHYL]-2,2-DICHLORO-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE ", "inchikey": "YNYVLOCZMDJTPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Cl3N2OS/c1-3-11(7(2)12(11,14)15)9(18)16-5-4-8-6-19-10(13)17-8/h6-7H,3-5H2,1-2H3,(H,16,18)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2csc(Cl)n2"}, {"compound_id": 3427920, "pref_name": "4-(3-METHYL-1H-INDOL-1-YLSULFONYL)ANILINE ", "inchikey": "ZNRJXSHXWJKTGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O2S/c1-11-10-17(15-5-3-2-4-14(11)15)20(18,19)13-8-6-12(16)7-9-13/h2-10H,16H2,1H3", "smiles": "Cc1cn(c2ccccc12)S(=O)(=O)c3ccc(N)cc3"}, {"compound_id": 3210589, "pref_name": "\u00df-METHYL-A-METHYLENEPHENYLBUTYRALDEHYDE", "inchikey": "CVSNPQYKVMHXNP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O/c1-10(9-13)12(2,3)11-7-5-4-6-8-11/h4-9H,1H2,2-3H3", "smiles": "O=CC(=C)C(C=1C=CC=CC1)(C)C"}, {"compound_id": 3197606, "pref_name": "3-OXOPREGNA-1,4-DIENE-20-CARBOXYLIC ACID", "inchikey": "OZESBBVMFLIODA-VJFOQZSSSA-N", "inchi": "InChI=1/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)", "smiles": "O=C1C=CC2(C(=C1)CCC3C2CCC4(C)C(CCC34)C(C(=O)O)C)C"}, {"compound_id": 3258340, "pref_name": "O-DEMETHYLENCAINIDE", "inchikey": "QMHJFCPHRGVEAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O2/c1-23-15-5-4-7-18(23)12-9-16-6-2-3-8-20(16)22-21(25)17-10-13-19(24)14-11-17/h2-3,6,8,10-11,13-14,18,24H,4-5,7,9,12,15H2,1H3,(H,22,25)", "smiles": "CN1CCCCC1CCc1ccccc1NC(=O)c1ccc(cc1)O"}, {"compound_id": 3429236, "pref_name": "12-(2-TERT-BUTYLAMINO-ETHYL)-2,3-DIMETHOXY-12H-8,10-DIOXA-6,12-DIAZA-CYCLOPENTA[B]CHRYSEN-13-ONE ", "inchikey": "NMPAWLAPMZAWFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27N3O5/c1-25(2,3)27-6-7-28-23-16-10-21-22(33-13-32-21)11-18(16)26-12-17(23)14-8-19(30-4)20(31-5)9-15(14)24(28)29/h8-12,27H,6-7,13H2,1-5H3", "smiles": "COc1cc2C(=O)N(CCNC(C)(C)C)c3c(cnc4cc5OCOc5cc34)c2cc1OC"}, {"compound_id": 3245972, "pref_name": "THUJ-4(10)-EN-3-OL", "inchikey": "MDFQXBNVOAKNAY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3", "smiles": "OC1C(=C)C2CC2(C1)C(C)C"}, {"compound_id": 3457548, "pref_name": "N1,N4-DIBENZYL-N1,N4-BIS(4-ETHYLPHENYL)FUMARAMIDE", "inchikey": "SBQJYNQHILHUMK-WCWDXBQESA-N", "inchi": "InChI=1S/C34H34N2O2/c1-3-27-15-19-31(20-16-27)35(25-29-11-7-5-8-12-29)33(37)23-24-34(38)36(26-30-13-9-6-10-14-30)32-21-17-28(4-2)18-22-32/h5-24H,3-4,25-26H2,1-2H3/b24-23+", "smiles": "CCc1ccc(cc1)N(Cc2ccccc2)C(=O)\\C=C\\C(=O)N(Cc3ccccc3)c4ccc(CC)cc4"}, {"compound_id": 3250733, "pref_name": "BIS(1-CHLOROPROPAN-2-YL) HYDROGEN PHOSPHATE", "inchikey": "ORAAZVDXWSKZHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13Cl2O4P/c1-5(3-7)11-13(9,10)12-6(2)4-8/h5-6H,3-4H2,1-2H3,(H,9,10)", "smiles": "CC(CCl)OP(O)(=O)OC(C)CCl"}, {"compound_id": 3209614, "pref_name": "(+)-[2-[4-(BENZOYLOXY)-3-(METHYLTHIO)PHENYL]-2-OXOETHYL][3-(4-METHOXYPHENYL)-1-METHYLPROPYL]AMMONIUM BROMIDE", "inchikey": "ARYLHJDBGBQPIV-UHFFFAOYSA-N", "inchi": "InChI=1/C27H29NO4S.BrH/c1-19(9-10-20-11-14-23(31-2)15-12-20)28-18-24(29)22-13-16-25(26(17-22)33-3)32-27(30)21-7-5-4-6-8-21;/h4-8,11-17,19,28H,9-10,18H2,1-3H3;1H", "smiles": "[Br-].O=C(OC1=CC=C(C=C1SC)C(=O)C[NH2+]C(C)CCC2=CC=C(OC)C=C2)C=3C=CC=CC3"}, {"compound_id": 3233754, "pref_name": "1-(1-NAPHTHYL)-2-THIOUREA", "inchikey": "PIVQQUNOTICCSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14)", "smiles": "NC(=S)Nc1c2ccccc2ccc1"}, {"compound_id": 3232009, "pref_name": "3,3-DIMETHYL-2-BUTANONE", "inchikey": "PJGSXYOJTGTZAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3", "smiles": "CC(=O)C(C)(C)C"}, {"compound_id": 3430818, "pref_name": "ETHYL HEMATOMMATE", "inchikey": "HUXJGSHUVDWZAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O5/c1-3-16-11(15)9-6(2)4-8(13)7(5-12)10(9)14/h4-5,13-14H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(C)cc(O)c(C=O)c1O"}, {"compound_id": 3429146, "pref_name": "3-[1-(3-HYDROXY-PROPYL)-1H-INDOL-3-YL]-4-PHENYLAMINO-PYRROLE-2,5-DIONE ", "inchikey": "APGXSWCOZAHJDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3O3/c25-12-6-11-24-13-16(15-9-4-5-10-17(15)24)18-19(21(27)23-20(18)26)22-14-7-2-1-3-8-14/h1-5,7-10,13,25H,6,11-12H2,(H2,22,23,26,27)", "smiles": "OCCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c4ccccc14"}, {"compound_id": 3193404, "pref_name": "BIS(2,4-DICHLOROPHENYL) CARBONATE", "inchikey": "HBLSZXRYFSCREB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl4O3/c14-7-1-3-11(9(16)5-7)19-13(18)20-12-4-2-8(15)6-10(12)17/h1-6H", "smiles": "Clc1ccc(OC(=O)Oc2ccc(Cl)cc2Cl)c(Cl)c1"}, {"compound_id": 3449194, "pref_name": "BUTYL 4-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)PHENOXY ACETATE", "inchikey": "SHWPISSMIQEPAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O6/c1-4-5-10-24-17(21)12-25-13-6-8-14(9-7-13)26-18-19-15(22-2)11-16(20-18)23-3/h6-9,11H,4-5,10,12H2,1-3H3", "smiles": "CCCCOC(=O)COc1ccc(Oc2nc(OC)cc(OC)n2)cc1"}, {"compound_id": 3201308, "pref_name": "MC-MR", "inchikey": "IZYCTPOMKJTWJD-MCUDKQGFSA-N", "inchi": "InChI=1S/C48H72N10O12S/c1-26(24-27(2)37(70-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-35(21-23-71-9)45(65)57-39(47(68)69)29(4)41(61)54-34(44(64)53-33)16-13-22-51-48(49)50/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3250206, "pref_name": "CHLOROPROPYLMAGNESIUM", "inchikey": "AMXVKMXLDJXAPM-UHFFFAOYSA-M", "inchi": "InChI=1/C3H7.ClH.Mg/c1-3-2;;/h1,3H2,2H3;1H;/q;;+1/p-1/rC3H7ClMg/c1-2-3-5-4/h2-3H2,1H3", "smiles": "CCC[Mg]Cl"}, {"compound_id": 3226959, "pref_name": "BALUCHISTINE", "inchikey": "GGGLDIBSBGBODX-IZLXSDGUSA-N", "smiles": "CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)O"}, {"compound_id": 3247212, "pref_name": "CIS-5-CHLORO-1,3-DIHYDRO-1-(3-HYDROXYPIPERIDIN-4-YL)-2H-BENZIMIDAZOL-2-ONE", "inchikey": "RMTPAGXJSVRQMI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14ClN3O2/c13-7-1-2-9-8(5-7)15-12(18)16(9)10-3-4-14-6-11(10)17/h1-2,5,10-11,14,17H,3-4,6H2,(H,15,18)", "smiles": "O=C1NC2=CC(Cl)=CC=C2N1C3CCNCC3O"}, {"compound_id": 3435943, "pref_name": "4-[3,4-DIPHENYL-6-(TRIFLUOROMETHYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "FROATLODEQEQFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17F3N4O2S/c26-25(27,28)21-15-20(16-7-3-1-4-8-16)22-23(17-9-5-2-6-10-17)31-32(24(22)30-21)18-11-13-19(14-12-18)35(29,33)34/h1-15H,(H2,29,33,34)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccccc3)c4c(cc(nc24)C(F)(F)F)c5ccccc5"}, {"compound_id": 3260860, "pref_name": "2-((3-(DIMETHYLAMINO)PROPYL)AMINO)ETHANOL", "inchikey": "DTZQQHRKVWXQPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2O/c1-9(2)6-3-4-8-5-7-10/h8,10H,3-7H2,1-2H3", "smiles": "CN(C)CCCNCCO"}, {"compound_id": 3241586, "pref_name": "2-CHLORO-4,5-DIMETHYLPHENOL", "inchikey": "PSOJLBXHRBFLLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,1-2H3", "smiles": "Cc1cc(O)c(Cl)cc1C"}, {"compound_id": 3255233, "pref_name": "METHYL 2,3-DIMETHOXYBENZOATE", "inchikey": "MGLIMPUPAKQITQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-8-6-4-5-7(9(8)13-2)10(11)14-3/h4-6H,1-3H3", "smiles": "COC(=O)c1c(OC)c(OC)ccc1"}, {"compound_id": 3195453, "pref_name": "METHYL [(DIMETHOXYPHOSPHINOTHIOYL)THIO]ACETATE", "inchikey": "PLZVCZLWZIJPPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11O4PS2/c1-7-5(6)4-12-10(11,8-2)9-3/h4H2,1-3H3", "smiles": "COC(=O)CSP(=S)(OC)OC"}, {"compound_id": 3234178, "pref_name": "PICOLINE-N-OXIDE", "inchikey": "DMGGLIWGZFZLIY-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3", "smiles": "O=N=1C=CC=C(C1)C"}, {"compound_id": 3223527, "pref_name": "SODIUM 5-[[(3-AMINO-4-HYDROXYPHENYL)SULPHONYL]AMINO]NAPHTHALENE-2-SULPHONATE", "inchikey": "TUIYHKKMACFQNY-UHFFFAOYSA-M", "inchi": "InChI=1/C16H14N2O6S2.Na/c17-14-9-11(5-7-16(14)19)25(20,21)18-15-3-1-2-10-8-12(26(22,23)24)4-6-13(10)15;/h1-9,18-19H,17H2,(H,22,23,24);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC=C2NS(=O)(=O)C3=CC=C(O)C(N)=C3)=C1"}, {"compound_id": 3431114, "pref_name": "SULFOMETURON METHYL", "inchikey": "ZDXMLEQEMNLCQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)", "smiles": "COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2"}, {"compound_id": 3434957, "pref_name": "1-(3-BROMO-1-(3-CHLORO-2-PYRIDYL)-1H-PYRAZOLE-5-CARBONYL)-3-(2-(ISOPENTYLCARBAMOYL)-6-METHYLPHENYL)THIOUREA", "inchikey": "SSMHVTDSMBQDTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24BrClN6O2S/c1-13(2)9-11-27-21(32)15-7-4-6-14(3)19(15)28-23(34)29-22(33)17-12-18(24)30-31(17)20-16(25)8-5-10-26-20/h4-8,10,12-13H,9,11H2,1-3H3,(H,27,32)(H2,28,29,33,34)", "smiles": "CC(C)CCNC(=O)c1cccc(C)c1NC(=S)NC(=O)c2cc(Br)nn2c3ncccc3Cl"}, {"compound_id": 3234919, "pref_name": "1-(BUT-2-ENYL)PIPERIDINE", "inchikey": "XQOHGUZOLKLXLU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H17N/c1-2-3-7-10-8-5-4-6-9-10/h2-3H,4-9H2,1H3", "smiles": "C(=CCN1CCCCC1)C"}, {"compound_id": 3234563, "pref_name": "BENZOIC ACID, 2,4,6-TRIHYDROXY-, METHYL ESTER", "inchikey": "AQDIJIAUYXOCGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3", "smiles": "COC(=O)c1c(O)cc(O)cc1O"}, {"compound_id": 3195329, "pref_name": "GAVESTINEL", "inchikey": "WZBNEZWCNKUOSM-VOTSOKGWSA-N", "inchi": "InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+", "smiles": "O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1"}, {"compound_id": 3226092, "pref_name": "1,1,1,3-TETRACHLOROPROPANONE", "inchikey": "MSZQBKOLHPDFFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2Cl4O/c4-1-2(8)3(5,6)7/h1H2", "smiles": "ClCC(=O)C(Cl)(Cl)Cl"}, {"compound_id": 2123252, "pref_name": "BUPRENORPHINE HYDROCHLORIDE", "inchikey": "UAIXRPCCYXNJMQ-HPRIMLMLSA-N", "inchi": "InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29+;/m1./s1", "smiles": "CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl"}, {"compound_id": 3447734, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-1-METHYL-N-PHENYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "DQYLHOYKCDUUHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F3N3O2/c1-24-11-15(16(25)22-13-7-3-2-4-8-13)17(23-24)26-14-9-5-6-12(10-14)18(19,20)21/h2-11H,1H3,(H,22,25)", "smiles": "Cn1cc(C(=O)Nc2ccccc2)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3438464, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 4-METHYLBENZOATE", "inchikey": "CBVPBOUHYTZCKO-HYVNUMGLSA-N", "inchi": "InChI=1S/C18H26O2/c1-12(2)16-10-7-14(4)11-17(16)20-18(19)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3/t14-,16+,17-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccc(C)cc2"}, {"compound_id": 3205019, "pref_name": "CHLORAMPHENICOL BASE", "inchikey": "OCYJXSUPZMNXEN-RKDXNWHRSA-N", "inchi": "InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m1/s1", "smiles": "[NH3+][C@H](CO)[C@H](O)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3443866, "pref_name": "9-FLUORO-N'-(4-METHOXYBENZYLIDENE)-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-7-OXO-3,7-DIHYDRO-2H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-CARBOHYDRAZIDE", "inchikey": "GFVWIWRFRFLQOU-XODNFHPESA-N", "inchi": "InChI=1S/C26H28FN5O4/c1-16-15-36-25-22-19(12-21(27)23(25)31-10-8-30(2)9-11-31)24(33)20(14-32(16)22)26(34)29-28-13-17-4-6-18(35-3)7-5-17/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,29,34)/b28-13+", "smiles": "COc1ccc(\\C=N\\NC(=O)C2=CN3C(C)COc4c(N5CCN(C)CC5)c(F)cc(C2=O)c34)cc1"}, {"compound_id": 3201865, "pref_name": "PERILLA ALCOHOL", "inchikey": "NDTYTMIUWGWIMO-SNVBAGLBSA-N", "inchi": "InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1", "smiles": "C=C(C)[C@@H]1CC=C(CC1)CO"}, {"compound_id": 3459019, "pref_name": "1-(1H-INDOL-3-YL)-3-PHENYL-1H-NAPHTHO[1,2-E][1,3]OXAZIN", "inchikey": "XHFVRDGKNPHGGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H18N2O/c1-2-9-18(10-3-1)26-28-25(21-16-27-22-13-7-6-12-20(21)22)24-19-11-5-4-8-17(19)14-15-23(24)29-26/h1-16,25,27H", "smiles": "O1C(=NC(c2c[nH]c3ccccc23)c4c1ccc5ccccc45)c6ccccc6"}, {"compound_id": 3241746, "pref_name": "N-[5-[[2-(2,6-DIMETHYLPHENOXY)ACETYL]AMINO]-4-HYDROXY-1,6-DIPHENYLHEXAN-2-YL]-2-(4-HYDROXY-2-OXO-1,3-DIAZINAN-1-YL)-3-METHYLBUTANAMIDE", "inchikey": "HECSHMHYHYDFLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H48N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-32,34,42-43H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)", "smiles": "CC(C)C(C(=NC(Cc1ccccc1)CC(C(Cc1ccccc1)N=C(COc1c(C)cccc1C)O)O)O)N1CCC(N=C1O)O"}, {"compound_id": 3243111, "pref_name": "2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHAN-1-ONE", "inchikey": "LUKLMXJAEKXROG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F4O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H", "smiles": "O=C(C1=CC=C(F)C=C1)C(F)(F)F"}, {"compound_id": 3439037, "pref_name": "1-(4-METHOXY-PHENYLCARBAMOYL-METHYL)-PYRIDINIUM CHLORIDE", "inchikey": "CGDGEXNTEWOEGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O2.ClH/c1-18-13-7-5-12(6-8-13)15-14(17)11-16-9-3-2-4-10-16;/h2-10H,11H2,1H3;1H", "smiles": "[Cl-].COc1ccc(NC(=O)C[n+]2ccccc2)cc1"}, {"compound_id": 3210084, "pref_name": "ENPIROLINE", "inchikey": "OCVRKDMRZFCUEE-FBMWCMRBSA-N", "inchi": "InChI=1S/C19H18F6N2O/c20-18(21,22)13-6-4-11(5-7-13)15-9-12(10-16(27-15)19(23,24)25)17(28)14-3-1-2-8-26-14/h4-7,9-10,14,17,26,28H,1-3,8H2/t14?,17-/m1/s1", "smiles": "O[C@@H](C1CCCCN1)c2cc(nc(c2)C(F)(F)F)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 2127818, "pref_name": "PHENOL", "inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H", "smiles": "Oc1ccccc1"}, {"compound_id": 3196996, "pref_name": "2,4-DIETHYL-6-METHYL-1,3-BENZENEDIAMINE", "inchikey": "PISLZQACAJMAIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2/c1-4-8-6-7(3)10(12)9(5-2)11(8)13/h6H,4-5,12-13H2,1-3H3", "smiles": "CCc1cc(C)c(N)c(CC)c1N"}, {"compound_id": 3229578, "pref_name": "BENZOIC ACID, 2-[(2-HYDROXY-1-NAPHTHALENYL)AZO]-, 2-(DIMETHYLAMINO)ETHYL ESTER, MONOHYDROCHLORIDE", "inchikey": "KDCABFSKIRXMLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O3/c1-24(2)13-14-27-21(26)17-9-5-6-10-18(17)22-23-20-16-8-4-3-7-15(16)11-12-19(20)25/h3-12,25H,13-14H2,1-2H3/b23-22+", "smiles": "Cl.CN(C)CCOC(=O)c1c(cccc1)N=Nc1c(O)ccc2ccccc12"}, {"compound_id": 3453464, "pref_name": "ISOPROPYL 3-(2,4-DICHLOROPHENYL)ACRYLATE", "inchikey": "ORKPHYZCVZOTQN-GQCTYLIASA-N", "inchi": "InChI=1S/C12H12Cl2O2/c1-8(2)16-12(15)6-4-9-3-5-10(13)7-11(9)14/h3-8H,1-2H3/b6-4+", "smiles": "CC(C)OC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3438350, "pref_name": "6-(4-METHYLPHENYL)-N-[(3-(METHYLSULFANYL)PHENYL)]-4-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)PYRIMIDIN-2-AMINE", "inchikey": "SCUDXOYUEJLFHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H29N5S/c1-23-17-19-25(20-18-23)30-22-31(37-34(36-30)35-27-13-10-16-29(21-27)40-3)32-24(2)38-39(28-14-8-5-9-15-28)33(32)26-11-6-4-7-12-26/h4-22H,1-3H3,(H,35,36,37)", "smiles": "CSc1cccc(Nc2nc(cc(n2)c3c(C)nn(c4ccccc4)c3c5ccccc5)c6ccc(C)cc6)c1"}, {"compound_id": 3459013, "pref_name": "PHENYL 6-CHLOROBENZO[D]THIAZOL-2-YLCARBAMATE", "inchikey": "DGPBTNOPBAEZFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClN2O2S/c15-9-6-7-11-12(8-9)20-13(16-11)17-14(18)19-10-4-2-1-3-5-10/h1-8H,(H,16,17,18)", "smiles": "Clc1ccc2nc(NC(=O)Oc3ccccc3)sc2c1"}, {"compound_id": 3453221, "pref_name": "5-(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)-4-(4-ETHOXYPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL", "inchikey": "JVDFBXSNWJBPKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N6OS2/c1-2-31-20-15-13-19(14-16-20)30-22(32)26-28-24(30)33-23-27-25-21(17-9-5-3-6-10-17)29(23)18-11-7-4-8-12-18/h3-16H,2H2,1H3,(H,26,32)", "smiles": "CCOc1ccc(cc1)n2c(S)nnc2Sc3nnc(c4ccccc4)n3c5ccccc5"}, {"compound_id": 3215540, "pref_name": "CADMIUM SELENIDE", "inchikey": "AQCDIIAORKRFCD-UHFFFAOYSA-N", "inchi": "InChI=1S/Cd.Se", "smiles": "[Se]=[Cd]"}, {"compound_id": 2130813, "pref_name": "RIBOFLAVIN", "inchikey": "AUNGANRZJHBGPY-SCRDCRAPSA-N", "inchi": "InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1", "smiles": "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C"}, {"compound_id": 3439353, "pref_name": "5-BENZYL-4-(2-FURYLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "SSZFQVDCJGQKKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O2/c18-14-16-15-13(9-11-5-2-1-3-6-11)17(14)10-12-7-4-8-19-12/h1-8H,9-10H2,(H,16,18)", "smiles": "O=C1NN=C(Cc2ccccc2)N1Cc3occc3"}, {"compound_id": 3437195, "pref_name": "2-{4-[2-(1H-INDOL-3-YL)ETHYL]-3-(4-METHYLBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}-N'-[3-PHENYL-4-(4-CHLOROPHENYL)-1,3-THIAZOL-2(3H)-YLIDENE]ACETOHYDRAZIDE", "inchikey": "SOSIBXSHXUXIBA-GYILVKINSA-N", "inchi": "InChI=1S/C37H32ClN7O2S/c1-25-11-13-26(14-12-25)21-34-42-44(37(47)43(34)20-19-28-22-39-32-10-6-5-9-31(28)32)23-35(46)40-41-36-45(30-7-3-2-4-8-30)33(24-48-36)27-15-17-29(38)18-16-27/h2-18,22,24,39H,19-21,23H2,1H3,(H,40,46)/b41-36-", "smiles": "Cc1ccc(CC2=NN(CC(=O)N\\N=C\\3/SC=C(N3c4ccccc4)c5ccc(Cl)cc5)C(=O)N2CCc6c[nH]c7ccccc67)cc1"}, {"compound_id": 2320851, "pref_name": "GAMMA-TOCOPHEROL", "inchikey": "QUEDXNHFTDJVIY-DQCZWYHMSA-N", "inchi": "InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1", "smiles": "Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2"}, {"compound_id": 3195761, "pref_name": "3,3,5-TRIMETHYLCYCLOHEXYL 2-METHYLPROP-2-ENOATE", "inchikey": "DABQKEQFLJIRHU-UHFFFAOYNA-N", "inchi": "InChI=1S/C13H22O2/c1-9(2)12(14)15-11-6-10(3)7-13(4,5)8-11/h10-11H,1,6-8H2,2-5H3/t10-,11+/m0/s1", "smiles": "CC1CC(CC(C)(C)C1)OC(=O)C(=C)C"}, {"compound_id": 3434713, "pref_name": "N-(1-(4-CHLOROPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "MYJHGSMTQPNCRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClFN4O2S/c1-12(2)25-21(29)20(15-6-8-16(23)9-7-15)28(17-10-5-13(3)18(24)11-17)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccc(Cl)cc3"}, {"compound_id": 3260967, "pref_name": "1-PYRROLIDINEETHANAMINE", "inchikey": "WRXNJTBODVGDRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2/c7-3-6-8-4-1-2-5-8/h1-7H2", "smiles": "NCCN1CCCC1"}, {"compound_id": 3202011, "pref_name": "ESCHSCHOLTZIDINE", "inchikey": "YTZIQRTXKBDFKM-HOTGVXAUSA-N", "smiles": "CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4"}, {"compound_id": 3431700, "pref_name": "4-(3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZIN-6-YL)ANILINE", "inchikey": "QZIUMBZWRKIMHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N6/c16-12-3-1-10(2-4-12)13-9-21-14(11-5-19-20-6-11)7-18-15(21)8-17-13/h1-9H,16H2,(H,19,20)", "smiles": "Nc1ccc(cc1)c2cn3c(cnc3cn2)c4cn[nH]c4"}, {"compound_id": 3211942, "pref_name": "TETRASODIUM 3-[[4-[[4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-7-SULPHONATO-1-NAPHTHYL]AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "BFGORUIXPULGPD-UHFFFAOYSA-J", "inchi": "InChI=1/C33H22ClN9O12S4.4Na/c34-31-37-32(35)39-33(38-31)36-25-8-9-28(22-14-17(56(44,45)46)4-6-19(22)25)43-42-26-10-11-27(23-15-18(57(47,48)49)5-7-20(23)26)41-40-16-12-24-21(30(13-16)59(53,54)55)2-1-3-29(24)58(50,51)52;;;;/h1-15H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,35,36,37,38,39);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(NC=4N=C(Cl)N=C(N4)N)C=5C=CC(=CC35)S(=O)(=O)[O-])=CC=C(N=NC=6C=C7C(C=CC=C7S(=O)(=O)[O-])=C(C6)S(=O)(=O)[O-])C2C1"}, {"compound_id": 3213481, "pref_name": "2-(4-METHOXYPHENYL)-5-(1-NAPHTHYL)-1,3,4-OXADIAZOLE", "inchikey": "COEYQIOPXLXUKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N2O2/c1-22-15-11-9-14(10-12-15)18-20-21-19(23-18)17-8-4-6-13-5-2-3-7-16(13)17/h2-12H,1H3", "smiles": "COc1ccc(cc1)c1nnc(o1)c1cccc2ccccc12"}, {"compound_id": 3459580, "pref_name": "1-{[(2,6-DICHLOROPHENYL)-3-(3,4-DIMETHOXYPHENYL)]METHYLENE}-1,3-DIHYDRO-INDOL-2-ONE", "inchikey": "DQYNJFGAKPFHMN-VBKFSLOCSA-N", "inchi": "InChI=1S/C23H17Cl2NO3/c1-28-20-11-10-14(13-21(20)29-2)12-16-15-6-3-4-9-19(15)26(23(16)27)22-17(24)7-5-8-18(22)25/h3-13H,1-2H3/b16-12-", "smiles": "COc1ccc(\\C=C\\2/C(=O)N(c3ccccc23)c4c(Cl)cccc4Cl)cc1OC"}, {"compound_id": 3207080, "pref_name": "NITROMIDE", "inchikey": "UUKWKUSGGZNXGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H,(H2,8,11)", "smiles": "NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3218036, "pref_name": "A-ALLYLCYCLOPENT-2-ENE-1-ACETIC ACID", "inchikey": "UOSVWXJMXKEOON-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2/c1-2-5-9(10(11)12)8-6-3-4-7-8/h2-3,6,8-9H,1,4-5,7H2,(H,11,12)", "smiles": "O=C(O)C(CC=C)C1C=CCC1"}, {"compound_id": 3238350, "pref_name": "5-METHYL-2-HEXANONE", "inchikey": "FFWSICBKRCICMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3", "smiles": "CC(C)CCC(C)=O"}, {"compound_id": 3438230, "pref_name": "3,4-DIPHENYL-1,6-DI(1H-PYRROL-2-YL)HEXA-1,5-DIENE-3,4-DIOL", "inchikey": "KLNLFRJLOOUDCN-YTEMWHBBSA-N", "inchi": "InChI=1S/C26H24N2O2/c29-25(21-9-3-1-4-10-21,17-15-23-13-7-19-27-23)26(30,22-11-5-2-6-12-22)18-16-24-14-8-20-28-24/h1-20,27-30H/b17-15+,18-16+", "smiles": "OC(\\C=C\\c1ccc[nH]1)(c2ccccc2)C(O)(\\C=C\\c3ccc[nH]3)c4ccccc4"}, {"compound_id": 3202807, "pref_name": "ALPHA-(2,5-DICHLOROPHENOXY)PROPIONIC ACID", "inchikey": "LDRYOEIGQCIMEK-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-4-6(10)2-3-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m0/s1", "smiles": "CC(Oc1c(Cl)ccc(Cl)c1)C(=O)O"}, {"compound_id": 3455910, "pref_name": "RAC-ETHYL 4-(2-BENZYLOCTYLOXY)BENZOATE", "inchikey": "AFIDCMYGVWOZJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O3/c1-3-5-6-8-13-21(18-20-11-9-7-10-12-20)19-27-23-16-14-22(15-17-23)24(25)26-4-2/h7,9-12,14-17,21H,3-6,8,13,18-19H2,1-2H3", "smiles": "CCCCCCC(COc1ccc(cc1)C(=O)OCC)Cc2ccccc2"}, {"compound_id": 3205141, "pref_name": "CINOSULFURON", "inchikey": "WMLPCIHUFDKWJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)", "smiles": "COCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1"}, {"compound_id": 3457150, "pref_name": "N-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE", "inchikey": "XGLAYARRWMZBBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8ClF6NO2S/c15-11-5-4-9(14(19,20)21)7-12(11)22-25(23,24)10-3-1-2-8(6-10)13(16,17)18/h1-7,22H", "smiles": "FC(F)(F)c1cccc(c1)S(=O)(=O)Nc2cc(ccc2Cl)C(F)(F)F"}, {"compound_id": 3230056, "pref_name": "3,6,9,12,15,18,21,24,27,30-DECAOXADOTRIACONTANE-1,32-DIYL DIDODECANOATE", "inchikey": "IFLJAMVPMLRQCS-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(CCCCCCCCCCC)=O)CCCCCCCCCCC"}, {"compound_id": 3208308, "pref_name": "METHYL 6-METHYLCYCLOHEX-3-ENE-1-CARBOXYLATE", "inchikey": "SVMRMDDGGIZFQN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3-4,7-8H,5-6H2,1-2H3", "smiles": "O=C(OC)C1CC=CCC1C"}, {"compound_id": 3241772, "pref_name": "ACTID", "inchikey": "VDBFSWDFTQMVDA-GDNBNFDOSA-N", "inchi": 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"smiles": "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N7CCC[C@H]7C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc8ccc(O)cc8)C(=O)N9CCC[C@H]9C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(O)=O"}, {"compound_id": 3257717, "pref_name": "7-AMINODEACETOXYCEPHALOSPORANIC ACID", "inchikey": "NVIAYEIXYQCDAN-CLZZGJSISA-N", "inchi": "InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7-/m1/s1", "smiles": "CC1=C(N2[C@@H](SC1)[C@@H](N)C2=O)C(=O)O"}, {"compound_id": 3194289, "pref_name": "9-(5-O-PHOSPHONOPENTOFURANOSYL)-9H-PURINE-2,6-DIOL", "inchikey": "DCTLYFZHFGENCW-UUOKFMHZSA-N", "inchi": 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"CC(C)N1CN2CCN(CC3COCO3)C2=C(C1)[N+](=O)[O-]"}, {"compound_id": 3239184, "pref_name": "2-PROPYLIDENECYCLOPENTAN-1-ONE", "inchikey": "RBBXMNMQOGQFMV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O/c1-2-4-7-5-3-6-8(7)9/h4H,2-3,5-6H2,1H3", "smiles": "O=C1C(=CCC)CCC1"}, {"compound_id": 3215353, "pref_name": "ADIMOLOL", "inchikey": "YWRIUGFSIQMHJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29N3O3/c1-25(2,14-15-28-22-12-6-5-11-21(22)27-24(28)30)26-16-19(29)17-31-23-13-7-9-18-8-3-4-10-20(18)23/h3-13,19,26,29H,14-17H2,1-2H3,(H,27,30)", "smiles": "CC(C)(CCN1C(=O)Nc2ccccc12)NCC(O)COc3cccc4ccccc34"}, {"compound_id": 3247123, "pref_name": "GLUCORAPHENIN (4-METHYLTHIOBUT-3-ENYL-GS)", "inchikey": "SWJBBJAXMGWLFJ-PMJTYKONSA-N", "smiles": "CS/C=C/CC(C(=O)NOS(=O)(=O)O)[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)S"}, {"compound_id": 3229637, "pref_name": "TRANS-1-(4-BUTYLCYCLOHEXYL)-4-ETHOXYBENZENE", "inchikey": "MMWGNKDKZYGDKH-UHFFFAOYSA-N", "inchi": 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"KNOYZLVIXXBBIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrClO2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-3,11H", "smiles": "Oc1c(Br)cc(Cl)cc1C=O"}, {"compound_id": 3440583, "pref_name": "3-(2,6-DIFLUOROPHENYL)-5-(4-(4-METHOXYPHENYL)THIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "SZGBOPBTUCBFNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F2N3OS/c1-25-20(23-19(24-25)18-15(21)4-3-5-16(18)22)17-10-13(11-27-17)12-6-8-14(26-2)9-7-12/h3-11H,1-2H3", "smiles": "COc1ccc(cc1)c2csc(c2)c3nc(nn3C)c4c(F)cccc4F"}, {"compound_id": 3240430, "pref_name": "3,7-DIMETHYLOCT-6-EN-3-OL", "inchikey": "JRTBBCBDKSRRCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h7,11H,5-6,8H2,1-4H3", "smiles": "CCC(C)(O)CCC=C(C)C"}, {"compound_id": 3249324, "pref_name": "PROSTAGLANDIN D3", "inchikey": "ANOICLBSJIMQTA-NCQJTWEDSA-N", "inchi": "InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15?,16?,17?,18-/m0/s1", "smiles": "CCC=C/CC(O)/C=C/C1C(CC=C/CCCC(O)=O)[C@@H](O)CC1=O"}, {"compound_id": 3261445, "pref_name": "1,3,5,7-TETRAZOCINE, OCTAHYDRO-1-ACETYL-3,5,7-TRINITRO-", "inchikey": "CJYDNDLQIIGSTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N7O7/c1-6(14)7-2-8(11(15)16)4-10(13(19)20)5-9(3-7)12(17)18/h2-5H2,1H3", "smiles": "CC(=O)N1CN(CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3206144, "pref_name": "C12 ALCOHOL, PREDOMINATELY LINEAR 24 EO", "inchikey": "GNYCLRKDQGLQPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C60H122O25/c1-2-3-4-5-6-7-8-9-10-11-13-62-15-17-64-19-21-66-23-25-68-27-29-70-31-33-72-35-37-74-39-41-76-43-45-78-47-49-80-51-53-82-55-57-84-59-60-85-58-56-83-54-52-81-50-48-79-46-44-77-42-40-75-38-36-73-34-32-71-30-28-69-26-24-67-22-20-65-18-16-63-14-12-61/h61H,2-60H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3226334, "pref_name": "3-PROPOXYPROPYLAMINE", "inchikey": "UTOXFQVLOTVLSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO/c1-2-5-8-6-3-4-7/h2-7H2,1H3", "smiles": "CCCOCCCN"}, {"compound_id": 3444149, "pref_name": "1-(2,4-DIMETHOXY-PHENYL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "JDCONSRYWRBKLW-MDZDMXLPSA-N", "inchi": "InChI=1S/C26H31NO6/c1-27-13-11-17(12-14-27)25-24(32-5)16-23(31-4)20(26(25)33-6)9-10-21(28)19-8-7-18(29-2)15-22(19)30-3/h7-11,15-16H,12-14H2,1-6H3/b10-9+", "smiles": "COc1ccc(C(=O)\\C=C\\c2c(OC)cc(OC)c(C3=CCN(C)CC3)c2OC)c(OC)c1"}, {"compound_id": 3247868, "pref_name": "1,5-DIMETHYLBICYCLO[3.2.1]OCTAN-8-ONE OXIME", "inchikey": "RADAAKRXEPVXBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO/c1-9-4-3-5-10(2,7-6-9)8(9)11-12/h12H,3-7H2,1-2H3", "smiles": "CC12CCCC(C)(CC1)C2=NO"}, {"compound_id": 3217006, "pref_name": "PERINDOPRILAT GLUCURONIDE", "inchikey": "DCYRDAKXQLERQS-FQCHSDBKSA-N", "inchi": "InChI=1S/C23H36N2O11/c1-4-13(20(30)31)24-10(2)19(29)25-14-8-6-5-7-12(14)9-15(25)21(32)36-23(22(33)34)18(28)17(27)16(26)11(3)35-23/h10-18,24,26-28H,4-9H2,1-3H3,(H,30,31)(H,33,34)/t10?,11-,12+,13?,14+,15+,16-,17+,18-,23-/m1/s1", "smiles": "CCC(C(=O)O)NC(C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O[C@]1([C@@H]([C@H]([C@@H]([C@@H](C)O1)O)O)O)C(=O)O"}, {"compound_id": 3203429, "pref_name": "ACETONITRILE, (PHENYLTHIO)-", "inchikey": "QMJWPWCKRKHUNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,7H2", "smiles": "N#CCSc1ccccc1"}, {"compound_id": 3441345, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(2,4-DICHLORO-5-FLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "CCTIKIMGVAIECA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl3FN4O3/c1-17(2,3)25-16(26)14(20)12(6-22-25)27-7-13-23-24-15(28-13)8-4-11(21)10(19)5-9(8)18/h4-6H,7H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3cc(F)c(Cl)cc3Cl"}, {"compound_id": 3214129, "pref_name": "1,3,4,6,7,9-HEXACHLORODIBENZOFURAN", "inchikey": "TURXXOIFVABBPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl6O/c13-3-1-5(15)9(17)11-7(3)8-4(14)2-6(16)10(18)12(8)19-11/h1-2H", "smiles": "ClC1=C2C(OC3=C(Cl)C(Cl)=CC(Cl)=C23)=C(Cl)C(Cl)=C1"}, {"compound_id": 3454111, "pref_name": "N,N-DIETHYL-N'-TOSYLCYCLOHEXANECARBOXIMIDAMIDE", "inchikey": "AQWQRTUGGMUASB-HNENSFHCSA-N", "inchi": "InChI=1S/C18H28N2O2S/c1-4-20(5-2)18(16-9-7-6-8-10-16)19-23(21,22)17-13-11-15(3)12-14-17/h11-14,16H,4-10H2,1-3H3/b19-18-", "smiles": "CCN(CC)\\C(=N/S(=O)(=O)c1ccc(C)cc1)\\C2CCCCC2"}, {"compound_id": 3232034, "pref_name": "MELETIMIDE", "inchikey": "RSGWXFBQWCSZGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N2O2/c1-18-7-9-19(10-8-18)17-26-15-12-21(13-16-26)24(20-5-3-2-4-6-20)14-11-22(27)23(28)25-24/h2-10,21H,11-17H2,1H3,(H,25,28)", "smiles": "Cc1ccc(CN2CCC(CC2)C3(CCC(=O)C(=O)N3)c4ccccc4)cc1"}, {"compound_id": 3243588, "pref_name": "DISODIUM N-[2-[(CARBOXYLATOMETHYL)(2-HYDROXYETHYL)AMINO]ETHYL]-N-(1-OXODODECYL)GLYCINATE", "inchikey": "ZKSNONAZAXOSIJ-UHFFFAOYSA-L", "inchi": "InChI=1/C20H38N2O6.2Na/c1-2-3-4-5-6-7-8-9-10-11-18(24)22(17-20(27)28)13-12-21(14-15-23)16-19(25)26;;/h23H,2-17H2,1H3,(H,25,26)(H,27,28);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])CN(C(=O)CCCCCCCCCCC)CCN(CC(=O)[O-])CCO"}, {"compound_id": 3225154, "pref_name": "4-(PIPERAZIN-1-YL)-2-(TRIFLUOROMETHYL)PHENOL", "inchikey": "IJBCBVIOADJKJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13F3N2O/c12-11(13,14)9-7-8(1-2-10(9)17)16-5-3-15-4-6-16/h1-2,7,15,17H,3-6H2", "smiles": "c1cc(c(cc1N1CCNCC1)C(F)(F)F)O"}, {"compound_id": 3201231, "pref_name": "2-(2-BROMOETHYL)-2,3-DIHYDRO-1,4-BENZODIOXIN", "inchikey": "IHKSIYHMJHEJOS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11BrO2/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5-7H2", "smiles": "BrCCC1OC=2C=CC=CC2OC1"}, {"compound_id": 3247058, "pref_name": "P-HYDROXYPHENYLAPRINDINE", "inchikey": "NDSJVPYEVPNZKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N2O/c1-3-23(4-2)14-7-15-24(20-10-12-22(25)13-11-20)21-16-18-8-5-6-9-19(18)17-21/h5-6,8-13,21,25H,3-4,7,14-17H2,1-2H3", "smiles": "CCN(CC)CCCN(c1ccc(cc1)O)C1Cc2ccccc2C1"}, {"compound_id": 3460687, "pref_name": "4-{4-[2-(4-(QUINOXALIN-2-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}THIAZOL-2-AMINE", "inchikey": "YIZWNFGPKTVBMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N6S/c24-23-27-21(16-30-23)18-7-5-17(6-8-18)9-10-28-11-13-29(14-12-28)22-15-25-19-3-1-2-4-20(19)26-22/h1-8,15-16H,9-14H2,(H2,24,27)", "smiles": "Nc1nc(cs1)c2ccc(CCN3CCN(CC3)c4cnc5ccccc5n4)cc2"}, {"compound_id": 3459414, "pref_name": "(5Z)-2-(BENZODTHIAZOL-2-YLIMINO)-5-((5-NITROTHIOPHEN-2-YL)METHYLENE)THIAZOLIDIN-4-ONE", "inchikey": "LGIOJUBEQBGXHX-XFFZJAGNSA-N", "inchi": "InChI=1S/C15H8N4O3S3/c20-13-11(7-8-5-6-12(23-8)19(21)22)25-15(17-13)18-14-16-9-3-1-2-4-10(9)24-14/h1-7H,(H,16,17,18,20)/b11-7-", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\2/S\\C(=N\\c3nc4ccccc4s3)\\NC2=O)s1"}, {"compound_id": 3227689, "pref_name": "5-AMINO-2-PYRROLIDIN-2-YLPENTA-2,4-DIENAL  (NICOTINE MET 3-166)", "inchikey": "NMSRRWSRVABYEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O/c10-5-1-3-8(7-12)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6,10H2", "smiles": "N1C(CCC1)C(C=O)=CC=CN"}, {"compound_id": 3447569, "pref_name": "2-(2-CHLOROACETAMIDO)-N-(4-(4-CHLOROPHENYL)THIAZOL-2-YL)-3-(FURAN-2-YL)PROPANAMIDE", "inchikey": "AALSORRRZZMCBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N3O3S/c19-9-16(24)21-14(8-13-2-1-7-26-13)17(25)23-18-22-15(10-27-18)11-3-5-12(20)6-4-11/h1-7,10,14H,8-9H2,(H,21,24)(H,22,23,25)", "smiles": "ClCC(=O)NC(Cc1occc1)C(=O)Nc2nc(cs2)c3ccc(Cl)cc3"}, {"compound_id": 3234997, "pref_name": "CARBAMIC ACID, [[[2-[(2-FURANYLMETHYLENE)AMINO]PHENYL]AMINO]THIOXOMETHYL]-, METHYL ESTER", "inchikey": "TZUAKKVHNFEFBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O3S/c1-19-14(18)17-13(21)16-12-7-3-2-6-11(12)15-9-10-5-4-8-20-10/h2-9H,1H3,(H2,16,17,18,21)", "smiles": "COC(=O)NC(=S)Nc1ccccc1N=Cc2occc2"}, {"compound_id": 3238415, "pref_name": "(Z)-OCTADEC-9-ENYL (5-(((2-(((PERFLUOROOCTYL)SULPHONYL)METHYLAMINO)ETHOXY)CARBONYL)AMINO)-O-TOLYL)CARBAMATE", "inchikey": "KNRYNMVWXXLSPN-QXMHVHEDSA-N", "inchi": "InChI=1S/C38H50F17N3O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-63-30(60)57-28-25-27(21-20-26(28)2)56-29(59)64-24-22-58(3)65(61,62)38(54,55)36(49,50)34(45,46)32(41,42)31(39,40)33(43,44)35(47,48)37(51,52)53/h11-12,20-21,25H,4-10,13-19,22-24H2,1-3H3,(H,56,59)(H,57,60)/b12-11-", "smiles": "CCCCCCCCC=C/CCCCCCCCOC(=O)NC1=CC(NC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC=C1C"}, {"compound_id": 3206834, "pref_name": "N-[4-[(4-HYDROXY[1,1'-BIPHENYL]-3-YL)AZO]PHENYL]ACETAMIDE", "inchikey": "HMDMKWUYPKVKNM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H17N3O2/c1-14(24)21-17-8-10-18(11-9-17)22-23-19-13-16(7-12-20(19)25)15-5-3-2-4-6-15/h2-13,25H,1H3,(H,21,24)", "smiles": "O=C(NC1=CC=C(N=NC=2C=C(C=CC2O)C=3C=CC=CC3)C=C1)C"}, {"compound_id": 3219311, "pref_name": "6-TERT-BUTYL-7-CHLORO-3-TRIDECYL-7,7A-DIHYDRO-1H-PYRAZOLO[5,1-C]-1,2,4-TRIAZOLE", "inchikey": "YTPDCGOWYZCEPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H39ClN4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-24-20-18(22)19(21(2,3)4)25-26(17)20/h18,20,24H,5-16H2,1-4H3", "smiles": "CCCCCCCCCCCCCC1=NNC2C(Cl)C(=NN12)C(C)(C)C"}, {"compound_id": 3222554, "pref_name": "[R-(R*,R*)]-3-[(O-AMINOPHENYL)THIO]-3-(P-METHOXYPHENYL)LACTIC ACID", "inchikey": "KHQWPNQLSKDWAR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H17NO4S/c1-21-11-8-6-10(7-9-11)15(14(18)16(19)20)22-13-5-3-2-4-12(13)17/h2-9,14-15,18H,17H2,1H3,(H,19,20)", "smiles": "COc1ccc(cc1)C(Sc2ccccc2N)C(O)C(=O)O"}, {"compound_id": 3259359, "pref_name": "DISODIUM 6-AMINO-5-[[4-[(3-CHLOROBENZOYL)AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "AENIJTCZYLYYCX-UHFFFAOYSA-L", "inchi": "InChI=1/C23H17ClN4O8S2.2Na/c24-14-3-1-2-13(8-14)23(30)26-15-5-7-18(20(10-15)38(34,35)36)27-28-22-17(25)6-4-12-9-16(37(31,32)33)11-19(29)21(12)22;;/h1-11,29H,25H2,(H,26,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-])C=4C=CC=C(Cl)C4"}, {"compound_id": 3211556, "pref_name": "3-PENTENOIC ACID, 4-METHYL-", "inchikey": "CQJHAULYLJXJNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3H,4H2,1-2H3,(H,7,8)", "smiles": "CC(=CCC(=O)O)C"}, {"compound_id": 3211816, "pref_name": "DIBROMOCHLOROACETONITRILE", "inchikey": "RARYQRXQKOVEPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Br2ClN/c3-2(4,5)1-6", "smiles": "ClC(Br)(Br)C#N"}, {"compound_id": 3255840, "pref_name": "2'-DEOXYGUANOSINE 3'-(DIHYDROGEN PHOSPHATE)", "inchikey": "QQMSZHORHNORLP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)", "smiles": "O=C1NC(=N)NC2=C1N=CN2C3OC(CO)C(OP(=O)(O)O)C3"}, {"compound_id": 3222515, "pref_name": "TRIMETHYLSILYLCARBONITRILE", "inchikey": "LEIMLDGFXIOXMT-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NSi/c1-6(2,3)4-5/h1-3H3", "smiles": "N#C[Si](C)(C)C"}, {"compound_id": 2322127, "pref_name": "DEXISOMETHEPTENE", "inchikey": "XVQUOJBERHHONY-SECBINFHSA-N", "inchi": "InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3/t9-/m1/s1", "smiles": "CN[C@H](C)CCC=C(C)C"}, {"compound_id": 3427549, "pref_name": "3,5,6,7,8,3',4'-HEPTAMETHOXYFLAVONE", "inchikey": "SSXJHQZOHUYEGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3", "smiles": "COC1=C(Oc2c(OC)c(OC)c(OC)c(OC)c2C1=O)c3ccc(OC)c(OC)c3"}, {"compound_id": 3224539, "pref_name": "1-ALLYLPYRIDINIUM BROMIDE", "inchikey": "KLCKMAMMLDRAQP-UHFFFAOYSA-M", "inchi": "InChI=1/C8H10N.BrH/c1-2-6-9-7-4-3-5-8-9;/h2-5,7-8H,1,6H2;1H/q+1;/p-1", "smiles": "[Br-].C=CC[N+]=1C=CC=CC1"}, {"compound_id": 3201524, "pref_name": "DIHYDRONOOTKATONE", "inchikey": "NMALGKNZYKRHCE-CXTNEJHOSA-N", "inchi": "InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15+/m1/s1", "smiles": "C[C@@H]1CC(=O)C[C@@H]2CC[C@H](C[C@@]12C)C(=C)C"}, {"compound_id": 3217286, "pref_name": "2,4,8,10-TETRAOXA-3,9-DIPHOSPHASPIRO[5.5]UNDECANE, 3,9-BIS(PHENYLMETHYL)-, 3,9-DIOXIDE", "inchikey": "XRBKIMPIQSGVAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O6P2/c20-26(11-17-7-3-1-4-8-17)22-13-19(14-23-26)15-24-27(21,25-16-19)12-18-9-5-2-6-10-18/h1-10H,11-16H2/t19-,26-,27-/m0/s1", "smiles": "O=P1(Cc2ccccc2)OCC2(CO1)COP(=O)(Cc1ccccc1)OC2"}, {"compound_id": 3452977, "pref_name": "N-(4-METHOXY-PHENYL)-2-[5-(2-OXO-2H-CHROMEN-3-YL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETAMIDE", "inchikey": "DVAYWUGOKYKJAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O5S/c1-26-14-8-6-13(7-9-14)21-17(24)11-29-20-23-22-18(28-20)15-10-12-4-2-3-5-16(12)27-19(15)25/h2-10H,11H2,1H3,(H,21,24)", "smiles": "COc1ccc(NC(=O)CSc2oc(nn2)C3=Cc4ccccc4OC3=O)cc1"}, {"compound_id": 3225706, "pref_name": "CHASMANINE", "inchikey": "DBODJJZRZFZBBD-UHFFFAOYNA-N", "inchi": "InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22?,23+,24-,25+/m1/s1", "smiles": "CCN1CC2(COC)CCC(OC)C34C5CC6C(O)C5C(O)(CC6OC)C(C(OC)C23)C14"}, {"compound_id": 3209900, "pref_name": "N-(4-CHLORO-2,5-DIMETHOXYPHENYL)-2-[(2-METHOXY-4-NITROPHENYL)AZO]-3-OXOBUTYRAMIDE", "inchikey": "UKDQJSCBLDOTIF-UHFFFAOYSA-N", "inchi": "InChI=1/C19H19ClN4O7/c1-10(25)18(23-22-13-6-5-11(24(27)28)7-16(13)30-3)19(26)21-14-9-15(29-2)12(20)8-17(14)31-4/h5-9,18H,1-4H3,(H,21,26)", "smiles": "O=C(NC1=CC(OC)=C(Cl)C=C1OC)C(N=NC2=CC=C(C=C2OC)[N+](=O)[O-])C(=O)C"}, {"compound_id": 3204483, "pref_name": "6-CHLORO-2-AMINOPURINE", "inchikey": "RYYIULNRIVUMTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)", "smiles": "C1=NC2=C(N1)C(=NC(=N2)N)Cl"}, {"compound_id": 2127495, "pref_name": "NCX-4016", "inchikey": "IOJUJUOXKXMJNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO7/c1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2-9H,10H2,1H3", "smiles": "CC(=O)Oc1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1"}, {"compound_id": 3443741, "pref_name": "3-(4-METHYLPHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-(ACETYLAMIDO)PHENYL ESTER", "inchikey": "VBMHZBNAOQZRKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N3O3/c1-17-8-10-19(11-9-17)24-23(16-28(27-24)21-6-4-3-5-7-21)25(30)31-22-14-12-20(13-15-22)26-18(2)29/h3-16H,1-2H3,(H,26,29)", "smiles": "CC(=O)Nc1ccc(OC(=O)c2cn(nc2c3ccc(C)cc3)c4ccccc4)cc1"}, {"compound_id": 3221473, "pref_name": "1,4-BIS(MESITYLAMINO)ANTHRAQUINONE", "inchikey": "DMDRBXCDTZRMHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C32H30N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36/h7-16,33-34H,1-6H3", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC=4C(=CC(=CC4C)C)C)C13)NC=5C(=CC(=CC5C)C)C"}, {"compound_id": 3209639, "pref_name": "DIETHYL(3-PYRIDYL)BORANE", "inchikey": "OJKBCQOJVMAHDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14BN/c1-3-10(4-2)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3", "smiles": "CCB(CC)c1cccnc1"}, {"compound_id": 3199173, "pref_name": "4-METHOXY-3-((3-(4-METHOXYPHENYL)-1,3-DIOXOPROPYL)AMINO)BENZOIC ACID", "inchikey": "ODEIFSHWKMXEGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17NO6/c1-24-13-6-3-11(4-7-13)15(20)10-17(21)19-14-9-12(18(22)23)5-8-16(14)25-2/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23)", "smiles": "COc1ccc(cc1)C(=O)CC(=O)Nc1c(OC)ccc(c1)C(=O)O"}, {"compound_id": 3213047, "pref_name": "DIISOPROPYLAMINE", "inchikey": "UAOMVDZJSHZZME-UHFFFAOYSA-N", "smiles": "CC(C)NC(C)C"}, {"compound_id": 3235340, "pref_name": "GRAYANOTOXIN IV", "inchikey": "RVBLUTOAMOFHON-PWQJHGGPSA-N", "inchi": "InChI=1S/C22H34O6/c1-11-13-6-7-14-18(28-12(2)23)21(13,10-20(14,5)26)9-17(25)22(27)15(11)8-16(24)19(22,3)4/h13-18,24-27H,1,6-10H2,2-5H3/t13-,14+,15-,16-,17+,18+,20+,21-,22-/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O"}, {"compound_id": 3434994, "pref_name": "5-METHOXY-4-HYDROXYCANTHIN-6-ONE ", "inchikey": "HJFNTSGIQCFHGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O3/c1-20-14-13(18)11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(14)19/h2-7,18H,1H3", "smiles": "COC1=C(O)c2nccc3c4ccccc4n(C1=O)c23"}, {"compound_id": 3255216, "pref_name": "1,1,6,6-TETRAMETHOXYHEXANE", "inchikey": "RLIGZIPVXNQITD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O4/c1-11-9(12-2)7-5-6-8-10(13-3)14-4/h9-10H,5-8H2,1-4H3", "smiles": "COC(CCCCC(OC)OC)OC"}, {"compound_id": 3246017, "pref_name": "TRANS-4-(4-PENTYLCYCLOHEXYL)BENZONITRILE", "inchikey": "FURZYCFZFBYJBT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H25N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h8-9,12-13,15,17H,2-7,10-11H2,1H3", "smiles": "N#CC1=CC=C(C=C1)C2CCC(CCCCC)CC2"}, {"compound_id": 3430596, "pref_name": "METHYL 9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE", "inchikey": "UKHFPVCOXBJPIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3", "smiles": "COC(=O)c1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3237676, "pref_name": "LASINAVIR", "inchikey": "BEUUJDAEPJZWHM-COROXYKFSA-N", "inchi": "InChI=1S/C35H53N3O9/c1-22(2)29(33(41)36-17-18-43-6)38-32(40)25(20-24-15-16-28(44-7)31(46-9)30(24)45-8)21-27(39)26(19-23-13-11-10-12-14-23)37-34(42)47-35(3,4)5/h10-16,22,25-27,29,39H,17-21H2,1-9H3,(H,36,41)(H,37,42)(H,38,40)/t25-,26+,27+,29+/m1/s1", "smiles": "COCCNC(=O)[C@@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccc(OC)c(OC)c2OC)C(C)C"}, {"compound_id": 3241029, "pref_name": "2(1H)-QUINOLINONE, 1-ETHYL-6-METHOXY-", "inchikey": "WKVCBZANWYZBAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c1-3-13-11-6-5-10(15-2)8-9(11)4-7-12(13)14/h4-8H,3H2,1-2H3", "smiles": "CCn1c(=O)ccc2c1ccc(OC)c2"}, {"compound_id": 3230208, "pref_name": "(Z)-HEXADEC-9-EN-1-OL", "inchikey": "LBIYNOAMNIKVKF-FPLPWBNLSA-N", "inchi": "InChI=1/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,17H,2-6,9-16H2,1H3", "smiles": "OCCCCCCCCC=CCCCCCC"}, {"compound_id": 3439288, "pref_name": "1-(2-CHLOROQUINOLIN-3-YL)-3-(2,4-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "FXZCJISYKZVTKI-CSKARUKUSA-N", "inchi": "InChI=1S/C20H16ClNO3/c1-24-15-9-7-13(19(12-15)25-2)8-10-18(23)16-11-14-5-3-4-6-17(14)22-20(16)21/h3-12H,1-2H3/b10-8+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc3ccccc3nc2Cl)c(OC)c1"}, {"compound_id": 3236804, "pref_name": "[D-ASP3,DMADDA5]MC\u2010HTYR", "inchikey": "BMYLDJWLCUBHCY-SMHKPUPISA-N", "inchi": "InChI=1S/C51H70N10O13/c1-28(25-29(2)41(63)26-34-11-8-7-9-12-34)14-20-36-30(3)44(66)59-39(49(71)72)22-23-43(65)61(6)32(5)46(68)55-31(4)45(67)58-38(21-17-33-15-18-35(62)19-16-33)48(70)60-40(50(73)74)27-42(64)56-37(47(69)57-36)13-10-24-54-51(52)53/h7-9,11-12,14-16,18-20,25,29-31,36-41,62-63H,5,10,13,17,21-24,26-27H2,1-4,6H3,(H,55,68)(H,56,64)(H,57,69)(H,58,67)(H,59,66)(H,60,70)(H,71,72)(H,73,74)(H4,52,53,54)/b20-14+,28-25+/t29-,30-,31+,36-,37-,38-,39+,40+,41-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](O)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3251464, "pref_name": "STANNANE,((METHYLSULFONYL)OXY)TRIBUTYL-", "inchikey": "GRLCBLMUROGNMC-UHFFFAOYSA-M", "inchi": "InChI=1S/3C4H9.CH4O3S.Sn/c3*1-3-4-2;1-5(2,3)4;/h3*1,3-4H2,2H3;1H3,(H,2,3,4);/q;;;;+1/p-1", "smiles": "CCCC[Sn](|[O][S](C)(=O)=O)(CCCC)CCCC"}, {"compound_id": 3228115, "pref_name": "3,7-DIAMINOPHENOTHIAZIN-5-IUM CHLORIDE", "inchikey": "ANRHNWWPFJCPAZ-UHFFFAOYSA-M", "inchi": "InChI=1/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1", "smiles": "[Cl-].N=1C2=CC=C(N)C=C2[S+]=C3C=C(N)C=CC13"}, {"compound_id": 2319734, "pref_name": "NILOTINIB HYDROCHLORIDE MONOHYDRATE", "inchikey": "YCBPQSYLYYBPDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22F3N7O.ClH.H2O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1H;1H2", "smiles": "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl.O"}, {"compound_id": 3229077, "pref_name": "2-PROPENOIC ACID, MONOESTER WITH 4,4,5,5,6,6,7,7,8,8,9,9,9-TRIDECAFLUORO-1,2-NONANEDIOL", "inchikey": "GEEMGMOJBUUPBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F13O3/c1-2-6(27)28-4-5(26)3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2,5,26H,1,3-4H2", "smiles": "OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3438502, "pref_name": "(S)-1-((R)-2-((S)-1-HYDROXY-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-PROPYLPIPERIDINE-2-CARBOXAMIDE", "inchikey": "IYELTHPSCXLRAR-RDBSUJKOSA-N", "inchi": "InChI=1S/C17H31N3O5/c1-3-5-8-12(14(21)16(23)19-25)17(24)20-11-7-6-9-13(20)15(22)18-10-4-2/h12-14,21,25H,3-11H2,1-2H3,(H,18,22)(H,19,23)/t12-,13+,14+/m1/s1", "smiles": "CCCC[C@H]([C@H](O)C(=O)NO)C(=O)N1CCCC[C@H]1C(=O)NCCC"}, {"compound_id": 3432292, "pref_name": "4-AMINO-3-(PYRIDIN-3-YL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE ", "inchikey": "PMSNUXITFAAPEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N5S/c8-12-6(10-11-7(12)13)5-2-1-3-9-4-5/h1-4H,8H2,(H,11,13)", "smiles": "NN1C(=S)NN=C1c2cccnc2"}, {"compound_id": 3228005, "pref_name": "2,3-DIMETHYLNAPHTHALENE", "inchikey": "WWGUMAYGTYQSGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3", "smiles": "Cc1c(C)cc2ccccc2c1"}, {"compound_id": 3197802, "pref_name": "LOMIFYLLINE", "inchikey": "XBEDAMVJWVPVDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3", "smiles": "Cn1c2c(n(CCCCC(=O)C)cn2)c(=O)n(C)c1=O"}, {"compound_id": 3218499, "pref_name": "ECTOINE", "inchikey": "WQXNXVUDBPYKBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)", "smiles": "CC1=NCCC(N1)C(O)=O"}, {"compound_id": 3192914, "pref_name": "5,6-DIHYDRO-2,4,6-TRIMETHYL-1,3,5-DITHIAZINE", "inchikey": "FBMVFHKKLDGLJA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3", "smiles": "S1C(SC(NC1C)C)C"}, {"compound_id": 3240940, "pref_name": "2',4',5'-TRIMETHOXYCINNAMIC ACID", "inchikey": "XCEGAEUDHJEYRY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O5/c1-15-9-7-11(17-3)10(16-2)6-8(9)4-5-12(13)14/h4-7H,1-3H3,(H,13,14)", "smiles": "O=C(O)C=CC1=CC(OC)=C(OC)C=C1OC"}, {"compound_id": 3237293, "pref_name": "BUTANOIC ACID, 3-METHYL-, 2-METHYLPROPYL ESTER", "inchikey": "KEBDNKNVCHQIJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3", "smiles": "CC(C)COC(=O)CC(C)C"}, {"compound_id": 3458072, "pref_name": "(E)-2-(3-(2-NITROPHENYL)ACRYLOYL)-3HBENZO[F]CHROMEN-3-ONE", "inchikey": "WWYDCJGIJYABMT-PKNBQFBNSA-N", "inchi": "InChI=1S/C22H13NO5/c24-20(11-9-15-6-2-4-8-19(15)23(26)27)18-13-17-16-7-3-1-5-14(16)10-12-21(17)28-22(18)25/h1-13H/b11-9+", "smiles": "[O-][N+](=O)c1ccccc1\\C=C\\C(=O)C2=Cc3c(OC2=O)ccc4ccccc34"}, {"compound_id": 3224847, "pref_name": "ESTRIOL SUCCINATE", "inchikey": "VBRVDDFOBZNCPF-BRSFZVHSSA-N", "inchi": "InChI=1S/C26H32O9/c1-26-11-10-17-16-5-3-15(27)12-14(16)2-4-18(17)19(26)13-20(34-23(32)8-6-21(28)29)25(26)35-24(33)9-7-22(30)31/h3,5,12,17-20,25,27H,2,4,6-11,13H2,1H3,(H,28,29)(H,30,31)/t17-,18-,19+,20-,25+,26+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2OC(=O)CCC(=O)O)OC(=O)CCC(=O)O)O"}, {"compound_id": 3214399, "pref_name": "2',4'-DIFLUORO(1,1'-BIPHENYL)-4-YL ACETATE", "inchikey": "XJRFDJWJMQOWDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10F2O2/c1-9(17)18-12-5-2-10(3-6-12)13-7-4-11(15)8-14(13)16/h2-8H,1H3", "smiles": "CC(=O)Oc1ccc(cc1)c1c(F)cc(F)cc1"}, {"compound_id": 3445427, "pref_name": "5-(4-CHLOROPHENYL)-3-HYDROXY-4-IODOFURAN-2(5H)-ONE", "inchikey": "ASWVUBIYGLKWET-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClIO3/c11-6-3-1-5(2-4-6)9-7(12)8(13)10(14)15-9/h1-4,9,13H", "smiles": "OC1=C(I)C(OC1=O)c2ccc(Cl)cc2"}, {"compound_id": 3193597, "pref_name": "CYCLOPENTANE-1,3-DISULPHONYL DIFLUORIDE", "inchikey": "AEBJPMMMKMMACK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H8F2O4S2/c6-12(8,9)4-1-2-5(3-4)13(7,10)11/h4-5H,1-3H2", "smiles": "O=S(=O)(F)C1CCC(C1)S(=O)(=O)F"}, {"compound_id": 3255476, "pref_name": "C.I. DIRECT BLUE 6", "inchikey": "MPCYPRXRVWZKGF-GAKUMYFHSA-J", "inchi": "InChI=1S/C32H24N6O14S4/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40/h1-14,35-36H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b37-29+,38-30+", "smiles": "[Na+].[Na+].[Na+].[Na+].Nc1cc(cc2c1C(=O)/C(=N/Nc1ccc(cc1)c1ccc(N/N=C3/C(=O)c4c(cc(cc4N)S(=O)(=O)[O-])C=C3S(=O)(=O)[O-])cc1)/C(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3434194, "pref_name": "3-((4-IODO-3-METHYL-1-(2,2,2-TRIFLUOROETHYL)-1H-PYRAZOL-5-YL)METHYLSULFONYL)-5,5-DIMETHYL-4,5-DIHYDROISOXAZOLE", "inchikey": "NMRQKRDFSYHFRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15F3IN3O3S/c1-7-10(16)8(19(17-7)6-12(13,14)15)5-23(20,21)9-4-11(2,3)22-18-9/h4-6H2,1-3H3", "smiles": "Cc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1I"}, {"compound_id": 3447970, "pref_name": "ETHYL 5-CYANO-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENECARBAMATE", "inchikey": "UZPJOEHJESDSGY-XDHOZWIPSA-N", "inchi": "InChI=1S/C14H10F3N3O2S/c1-2-22-13(21)19-12-20(8-11(7-18)23-12)10-5-3-4-9(6-10)14(15,16)17/h3-6,8H,2H2,1H3/b19-12+", "smiles": "CCOC(=O)\\N=C/1\\SC(=CN1c2cccc(c2)C(F)(F)F)C#N"}, {"compound_id": 3242928, "pref_name": "2,3,7,8-TETRACHLORODIBENZO-P-DIOXIN (2,3,7,8-T4CDD)", "inchikey": "HGUFODBRKLSHSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H", "smiles": "Clc1cc2c(Oc3c(O2)cc(Cl)c(Cl)c3)cc1Cl"}, {"compound_id": 3208748, "pref_name": "TETRAHYDRO-5-HYDROXYFURAN-2-METHANOL", "inchikey": "DBSOIXXDPKIKML-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O3/c6-3-4-1-2-5(7)8-4/h4-7H,1-3H2", "smiles": "OCC1OC(O)CC1"}, {"compound_id": 3246351, "pref_name": "MICROCYSTIN LF", "inchikey": "FEVBMCJUKWWWBT-QVWKUIOOSA-N", "inchi": "InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1", "smiles": "O=C(O)C2NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(C(=O)O)NC(=O)C(C)C(C=CC(=CC(C)C(OC)Cc1ccccc1)C)NC(=O)C(NC(=O)C2C)Cc3ccccc3)C)C)CC(C)C"}, {"compound_id": 3434607, "pref_name": "2-(3,4-DIMETHOXYBENZYLIDENE)-N'-NITRO-1-PROPYLHYDRAZINECARBOXIMIDAMIDE", "inchikey": "LENQRZJDXDAJGI-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H19N5O4/c1-4-7-17(13(14)16-18(19)20)15-9-10-5-6-11(21-2)12(8-10)22-3/h5-6,8-9H,4,7H2,1-3H3,(H2,14,16)/b15-9+", "smiles": "CCCN(\\N=C\\c1ccc(OC)c(OC)c1)\\C(=N\\[N+](=O)[O-])\\N"}, {"compound_id": 3241633, "pref_name": "HEX-(3Z)-ENYL HEX-(2E)-ENOATE", "inchikey": "WAZKUHYKUCORDK-SUTBWYPISA-N", "inchi": "InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3/b7-5-,10-8+", "smiles": "CCC/C=C/C(=O)OCC/C=CCC"}, {"compound_id": 3437846, "pref_name": "N'-[1-(3-CHLOROPHENYL)-4-FORMYL-3-(4-METHYLPHENYL)-1HPYRAZOL-5-YL]-N,N-DIMETHYL-METHANIMIDAMIDE", "inchikey": "QKNZQCPLPWSOPY-LPYMAVHISA-N", "inchi": "InChI=1S/C20H19ClN4O/c1-14-7-9-15(10-8-14)19-18(12-26)20(22-13-24(2)3)25(23-19)17-6-4-5-16(21)11-17/h4-13H,1-3H3/b22-13+", "smiles": "CN(C)\\C=N\\c1c(C=O)c(nn1c2cccc(Cl)c2)c3ccc(C)cc3"}, {"compound_id": 3231070, "pref_name": "2,3-DIHYDRO-2-METHYL-1H-(1,2,4)TRIAZOLO(1,2-A)PYRIDAZINE-5,8-DIONE", "inchikey": "XQSUEXLASYFQSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O2/c1-8-4-9-6(11)2-3-7(12)10(9)5-8/h2-3H,4-5H2,1H3", "smiles": "CN1Cn2n(C1)c(=O)ccc2=O"}, {"compound_id": 3224892, "pref_name": "DIPOTASSIUM 1-(4-NITROPHENYL)-1,2-HYDRAZODISULPHONATE", "inchikey": "CVOVMQXVDTZZCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O8S2/c10-9(11)6-3-1-5(2-4-6)8(19(15,16)17)7-18(12,13)14/h1-4,7H,(H,12,13,14)(H,15,16,17)", "smiles": "[K+].[K+].[O-][N+](=O)c1ccc(cc1)N(N[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3207152, "pref_name": "2,2',2''-[PROPYLIDYNETRIS(P-PHENYLENEOXYMETHYLENE)]TRIOXIRANE", "inchikey": "VLVBXHBIJRSJKD-UHFFFAOYSA-N", "inchi": "InChI=1/C30H32O6/c1-2-30(21-3-9-24(10-4-21)31-15-27-18-34-27,22-5-11-25(12-6-22)32-16-28-19-35-28)23-7-13-26(14-8-23)33-17-29-20-36-29/h3-14,27-29H,2,15-20H2,1H3", "smiles": "O(C1=CC=C(C=C1)C(C2=CC=C(OCC3OC3)C=C2)(C4=CC=C(OCC5OC5)C=C4)CC)CC6OC6"}, {"compound_id": 3207619, "pref_name": "PIPERITONE", "inchikey": "YSTPAHQEHQSRJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3", "smiles": "CC(C)C1CCC(C)=CC1=O"}, {"compound_id": 3430851, "pref_name": "TAGITININ C", "inchikey": "DUQSSEQKLJQACA-FESGBCJUSA-N", "inchi": "InChI=1S/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6+,11-8-/t14-,15-,16+,19+/m1/s1", "smiles": "CC(C)C(=O)O[C@@H]1C[C@@](C)(O)\\C=C\\C(=O)\\C(=C/[C@H]2OC(=O)C(=C)[C@H]12)\\C"}, {"compound_id": 3459838, "pref_name": "CIS-1-BUTYL-4-(4-(METHYLSULFONYL)PHENYL)-3-PHENOXYAZETIDIN-2-ONE", "inchikey": "VBVLDHQWGISOJW-MOPGFXCFSA-N", "inchi": "InChI=1S/C20H23NO4S/c1-3-4-14-21-18(15-10-12-17(13-11-15)26(2,23)24)19(20(21)22)25-16-8-6-5-7-9-16/h5-13,18-19H,3-4,14H2,1-2H3/t18-,19+/m1/s1", "smiles": "CCCCN1[C@@H]([C@H](Oc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3431664, "pref_name": "TOMENTOSIN", "inchikey": "AVFIYMSJDDGDBQ-CUOATXAZSA-N", "inchi": "InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1", "smiles": "C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1CCC(=O)C"}, {"compound_id": 3209624, "pref_name": "NSC363786 (ARGOPHYLLIN A)", "inchikey": "OFNWVOIJEOVYPP-UXBLZVDNSA-N", "inchi": "InChI=1S/C20H28O7/c1-6-10(2)17(22)25-13-9-20(5)15(27-20)7-14(21)19(4,24)8-12-16(13)11(3)18(23)26-12/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6+", "smiles": "CC=C(/C)C(=O)OC1CC2(C)OC2CC(O)C(C)(O)CC2OC(=O)C(=C)C12"}, {"compound_id": 3198426, "pref_name": "1H,1H,2H,2H-PERFLUOROTETRADECYLTRIETHOXYSILANE", "inchikey": "CBZXLVMVIMSMCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F25O3Si/c1-4-46-49(47-5-2,48-6-3)8-7-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h4-8H2,1-3H3", "smiles": "CCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC"}, {"compound_id": 3214550, "pref_name": "BIS(2-HYDROXYETHYL)METHYL(1(-PERFLUORO-7-METHYLOCTYL))-2-HYDROXYPROP-3-YLAMMONIUM IODIDE", "inchikey": "NYBKVKNKHROYAF-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H19F19NO3/c1-37(2-4-38,3-5-39)7-8(40)6-9(18,19)11(21,22)13(25,26)15(29,30)14(27,28)12(23,24)10(20,16(31,32)33)17(34,35)36/h8,38-40H,2-7H2,1H3/q+1", "smiles": "[I-].C[N+](CCO)(CCO)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3447535, "pref_name": "RAC-3-(2-(2,4-DICHLOROPHENYL)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPOXY)PROPANENITRILE", "inchikey": "KPPBDKJNTNUFHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Cl2N4O/c15-12-2-3-13(14(16)6-12)11(8-21-5-1-4-17)7-20-10-18-9-19-20/h2-3,6,9-11H,1,5,7-8H2", "smiles": "Clc1ccc(C(COCCC#N)Cn2cncn2)c(Cl)c1"}, {"compound_id": 2127936, "pref_name": "PROTHIPENDYL", "inchikey": "JTTAUPUMOLRVRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2Sc2cccnc21"}, {"compound_id": 3257826, "pref_name": "4-[(BENZYL)AMINO]-9-(DIETHYLAMINO)SPIRO[12H-BENZO[A]XANTHENE-12,1'(3'H)-ISOBENZOFURAN]-3'-ONE", "inchikey": "PVZPAVABUGTGQO-UHFFFAOYSA-N", "inchi": "InChI=1/C35H30N2O3/c1-3-37(4-2)24-17-19-29-32(21-24)39-31-20-18-25-26(14-10-16-30(25)36-22-23-11-6-5-7-12-23)33(31)35(29)28-15-9-8-13-27(28)34(38)40-35/h5-21,36H,3-4,22H2,1-2H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC4=CC=C5C(=CC=CC5=C42)NCC=6C=CC=CC6)N(CC)CC)C=7C=CC=CC17"}, {"compound_id": 3460155, "pref_name": "1-AMINO-3-[2-(4-METHYLPHENOXY)-6-METHYLQUINOLIN-3-YL]-7-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "FVOSWZPYRBYLHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H22N6O/c1-17-4-8-21(9-5-17)38-31-22(14-20-12-18(2)6-10-25(20)36-31)28-23(15-32)29(34)37-27-11-7-19(3)13-26(27)35-30(37)24(28)16-33/h4-14H,34H2,1-3H3", "smiles": "Cc1ccc(Oc2nc3ccc(C)cc3cc2c4c(C#N)c(N)n5c6ccc(C)cc6nc5c4C#N)cc1"}, {"compound_id": 3434562, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(1-(2-FLUOROPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "HVCIWAFUGULUKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22F2N4O2S/c1-12(2)25-21(29)20(16-7-5-6-8-17(16)23)28(15-10-9-13(3)18(24)11-15)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccccc3F"}, {"compound_id": 3444736, "pref_name": "3-(2-HYDROXYPHENYL)-1-(PYRIDIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "JKTCHMQMVYEGAI-CMDGGOBGSA-N", "inchi": "InChI=1S/C14H11NO2/c16-13-7-2-1-5-11(13)8-9-14(17)12-6-3-4-10-15-12/h1-10,16H/b9-8+", "smiles": "Oc1ccccc1\\C=C\\C(=O)c2ccccn2"}, {"compound_id": 3218307, "pref_name": "2-BENZOFURANCARBOXYLIC ACID", "inchikey": "OFFSPAZVIVZPHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)", "smiles": "OC(=O)c1cc2c(o1)cccc2"}, {"compound_id": 3446874, "pref_name": "3-BUTYLTHIO-4-PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "WYLVUHOCGMAGSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3S/c1-2-3-9-16-12-14-13-10-15(12)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3", "smiles": "CCCCSc1nncn1c2ccccc2"}, {"compound_id": 2319795, "pref_name": "VIDOFLUDIMUS", "inchikey": "XPRDUGXOWVXZLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25)", "smiles": "COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1"}, {"compound_id": 3249969, "pref_name": "7-METHYL-1,8-NAPHTHYRIDIN-4(1H)-ONE", "inchikey": "JVJJTRYGAHJGAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O/c1-6-2-3-7-8(12)4-5-10-9(7)11-6/h2-5H,1H3,(H,10,11,12)", "smiles": "Cc1nc2c(cc1)c(=O)cc[nH]2"}, {"compound_id": 3257378, "pref_name": "4-ETHYLBENZONITRILE", "inchikey": "SXFFMFAQNAFSLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2H2,1H3", "smiles": "CCc1ccc(cc1)C#N"}, {"compound_id": 3233393, "pref_name": "1,1,1,2,2,3,3,4,4-NONAFLUORO-6-IODOHEXANE", "inchikey": "CXHFIVFPHDGZIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4F9I/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h1-2H2", "smiles": "C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CI"}, {"compound_id": 3445873, "pref_name": "7-(4H-1,2,4-TRIAZOL-4-YLAMINO)-2-PHENYLQUINOLINE-4-CARBOXYLIC ACID", "inchikey": "GYZMVGJCRGUXBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N5O2/c24-18(25)15-9-16(12-4-2-1-3-5-12)21-17-8-13(6-7-14(15)17)22-23-10-19-20-11-23/h1-11,22H,(H,24,25)", "smiles": "OC(=O)c1cc(nc2cc(Nn3cnnc3)ccc12)c4ccccc4"}, {"compound_id": 3237216, "pref_name": "PIERISTOXIN G", "inchikey": "XSEQBUVOXWTHGU-ZFSHFZNVSA-N", "inchi": "InChI=1S/C20H32O8/c1-15(2)14-9(28-14)10-17(4,25)19(26)6-5-8-11(21)18(19,7-16(8,3)24)12(22)13(23)20(10,15)27/h8-14,21-27H,5-7H2,1-4H3/t8-,9-,10-,11-,12+,13+,14-,16+,17-,18?,19+,20-/m0/s1", "smiles": "C[C@@]1(O)CC23[C@@H](O)[C@@H]1CC[C@@]2(O)[C@@](C)(O)[C@@H]1[C@@H]2O[C@@H]2C(C)(C)[C@@]1(O)[C@H](O)[C@H]3O"}, {"compound_id": 3253226, "pref_name": "PIPERAZINE-1,4-DIPROPIONIC ACID", "inchikey": "WCJNJOOLQWJKLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N2O4/c13-9(14)1-3-11-5-7-12(8-6-11)4-2-10(15)16/h1-8H2,(H,13,14)(H,15,16)", "smiles": "OC(=O)CCN1CCN(CCC(=O)O)CC1"}, {"compound_id": 3229308, "pref_name": "TETRAMINE", "inchikey": "AGGKEGLBGGJEBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N4O4S2/c9-13(10)5-1-6-3-8(13)4-7(2-5)14(6,11)12/h1-4H2", "smiles": "O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O"}, {"compound_id": 3448153, "pref_name": "2-ETHOXY-3-ISOPROPYL-6-NITRO-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "XPKZTHZZLXHOBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N2O4PS/c1-4-17-19(20)13(9(2)3)8-10-7-11(14(15)16)5-6-12(10)18-19/h5-7,9H,4,8H2,1-3H3", "smiles": "CCOP1(=S)Oc2ccc(cc2CN1C(C)C)[N+](=O)[O-]"}, {"compound_id": 3196537, "pref_name": "3-ETHYLCYCLOPENTENE", "inchikey": "HICUGGYRYZOXJI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12/c1-2-7-5-3-4-6-7/h3,5,7H,2,4,6H2,1H3", "smiles": "C1=CC(CC)CC1"}, {"compound_id": 3235945, "pref_name": "3-(DIMETHYLAMINO)-1,2-DIPHENYL-2-PROPEN-1-ONE", "inchikey": "BOCHZOAPGOOZEX-UHFFFAOYSA-N", "inchi": "InChI=1/C17H17NO/c1-18(2)13-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-13H,1-2H3", "smiles": "O=C(C=1C=CC=CC1)C(=CN(C)C)C=2C=CC=CC2"}, {"compound_id": 3194037, "pref_name": "ALLENE", "inchikey": "IYABWNGZIDDRAK-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4/c1-3-2/h1-2H2", "smiles": "C(=C)=C"}, {"compound_id": 3256564, "pref_name": "3,7-DIMETHYLOCTA-2,6-DIENYL METHACRYLATE", "inchikey": "DWJIEXRXQKFNAB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9H,3,6,8,10H2,1-2,4-5H3", "smiles": "O=C(OCC=C(C)CCC=C(C)C)C(=C)C"}, {"compound_id": 3234502, "pref_name": "1,2-DHD-6-NC ", "inchikey": "LZFRXTYVXJWZHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13NO4/c20-17-8-7-12-14(18(17)21)6-5-11-10-3-1-2-4-13(10)16(19(22)23)9-15(11)12/h1-9,17-18,20-21H", "smiles": "c1ccc2c(c1)c1ccc3c(C=CC(C3O)O)c1cc2N(=O)=O"}, {"compound_id": 3255944, "pref_name": "OLEYL METHANESULPHONATE", "inchikey": "SFCVHVDJESFESU-KHPPLWFESA-N", "inchi": "InChI=1/C19H38O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(2,20)21/h10-11H,3-9,12-19H2,1-2H3", "smiles": "O=S(=O)(OCCCCCCCCC=CCCCCCCCC)C"}, {"compound_id": 3457697, "pref_name": "3-(3,4-DICHLOROBENZYL)-6,8-DIIODO-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "SHHKCXNDSINYHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl2I2N2O/c1-8-21-15-11(5-10(19)6-14(15)20)16(23)22(8)7-9-2-3-12(17)13(18)4-9/h2-6H,7H2,1H3", "smiles": "CC1=Nc2c(I)cc(I)cc2C(=O)N1Cc3ccc(Cl)c(Cl)c3"}, {"compound_id": 3460218, "pref_name": "(8E)-1-ETHYL-1,4-DIHYDRO-7-METHYL-N'-(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YLIDENE)-4-OXO-1,8-NAPHTHYRIDINE-3-CARBOHYDRAZIDE", "inchikey": "YYUFUJGRYWKLFH-JJIBRWJFSA-N", "inchi": "InChI=1S/C22H28N4O2/c1-6-26-12-16(18(27)15-8-7-13(2)23-19(15)26)20(28)25-24-17-11-14-9-10-22(17,5)21(14,3)4/h7-8,12,14H,6,9-11H2,1-5H3,(H,25,28)/b24-17+", "smiles": "CCN1C=C(C(=O)N\\N=C\\2/CC3CCC2(C)C3(C)C)C(=O)c4ccc(C)nc14"}, {"compound_id": 3453729, "pref_name": "S(-)-N-(7-CHLORO-5-METHYL-2H-[1,2,4]THIADIAZOLO[2,3-A]PYRIMIDIN-2-YLIDENE)-2-(4-CHLOROPHENYL)-3-METHYLBUTANAMIDE", "inchikey": "PQKCIKXQZQFZEC-NNLSSIJJSA-N", "inchi": "InChI=1S/C17H16Cl2N4OS/c1-9(2)14(11-4-6-12(18)7-5-11)15(24)21-17-22-16-20-10(3)8-13(19)23(16)25-17/h4-9,14H,1-3H3/b21-17-/t14-/m0/s1", "smiles": "CC(C)[C@H](C(=O)\\N=C\\1/SN2C(=CC(=NC2=N1)C)Cl)c3ccc(Cl)cc3"}, {"compound_id": 3443786, "pref_name": "N-(6-METHYL-2-PYRIDYL)-2-[6-(2-FLUOROBENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "YAYJMYJNRNRIGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16FN3O3S/c1-13-5-4-8-19(24-13)25-20(27)12-26-17-10-9-14(11-18(17)30-22(26)29)21(28)15-6-2-3-7-16(15)23/h2-11H,12H2,1H3,(H,24,25,27)", "smiles": "Cc1cccc(NC(=O)CN2C(=O)Sc3cc(ccc23)C(=O)c4ccccc4F)n1"}, {"compound_id": 3231579, "pref_name": "METHANESULFONAMIDE, N-(4-AMINO-2-PHENOXYPHENYL)-", "inchikey": "YOLBGXWXHOCLMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3S/c1-19(16,17)15-12-8-7-10(14)9-13(12)18-11-5-3-2-4-6-11/h2-9,15H,14H2,1H3", "smiles": "CS(=O)(=O)NC1=C(C=C(C=C1)N)OC2=CC=CC=C2"}, {"compound_id": 2125416, "pref_name": "TENOFOVIR ALAFENAMIDE FUMARATE", "inchikey": "SVUJNSGGPUCLQZ-FQQAACOVSA-N", "inchi": "InChI=1S/2C21H29N6O5P.C4H4O4/c2*1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27;5-3(6)1-2-4(7)8/h2*5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*15-,16+,33+;/m11./s1", "smiles": "CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3217230, "pref_name": "2,6-DICHLOROBENZOTHIAZOLE", "inchikey": "QDZGJGWDGLHVNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2NS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H", "smiles": "Clc1nc2c(s1)cc(Cl)cc2"}, {"compound_id": 3210222, "pref_name": "4-PENTEN-2-ONE, 4-METHYL-", "inchikey": "VADUDTKCGJKNDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-5(2)4-6(3)7/h1,4H2,2-3H3", "smiles": "CC(=C)CC(C)=O"}, {"compound_id": 3458663, "pref_name": "2-BROMOMETHYL-1-HYDROXY-3-METHOXYANTHRAQUINONE", "inchikey": "KGRPVDJQVZCRQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrO4/c1-21-12-6-10-13(16(20)11(12)7-17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,20H,7H2,1H3", "smiles": "COc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1CBr"}, {"compound_id": 3451173, "pref_name": "2-(2-(4-HYDROXYBENZYLIDENE)HYDRAZINYL)-N-(4-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)PHENYL)ACETAMIDE", "inchikey": "PNPUFMXJXSPNLH-AFUMVMLFSA-N", "inchi": "InChI=1S/C24H21N5O3/c1-16-27-22-5-3-2-4-21(22)24(32)29(16)19-10-8-18(9-11-19)28-23(31)15-26-25-14-17-6-12-20(30)13-7-17/h2-14,26,30H,15H2,1H3,(H,28,31)/b25-14+", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(NC(=O)CN\\N=C\\c4ccc(O)cc4)cc3"}, {"compound_id": 2126622, "pref_name": "EPROTIROME", "inchikey": "VPCSYAVXDAUHLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)", "smiles": "CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O"}, {"compound_id": 3220424, "pref_name": "2,2,2-TRIFLUORO-N-PHENYLACETAMIDE", 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"inchi": "InChI=1S/C36H74O/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(35-37)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36-37H,3-35H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCC(CO)CCCCCCCCCCCCCCCC"}, {"compound_id": 3215743, "pref_name": "N-DESDIMETHYLTAMOXIFEN", "inchikey": "MCJKBWHDNUSJLW-VHXPQNKSSA-N", "inchi": "InChI=1S/C24H25NO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18,25H2,1H3/b24-23-", "smiles": "CC/C(=C(c1ccccc1)/c1ccc(cc1)OCCN)/c1ccccc1"}, {"compound_id": 3252382, "pref_name": "ASTELTOXIN", "inchikey": "GPXPJKFETRLRAS-BGSVYHRFSA-N", "inchi": "InChI=1S/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10+", "smiles": "[H]/C(=C(/[H])C([H])=C(/[H])C1=C(C)C(OC)=CC(=O)O1)/C(/[H])=C([H])C1OC2OC(CC)C(C)(O)C2(C)C1O"}, {"compound_id": 3199353, "pref_name": "ETHYL CYCLOPENTANECARBOXYLATE", "inchikey": "UWSJCCUODNDXOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-2-10-8(9)7-5-3-4-6-7/h7H,2-6H2,1H3", "smiles": "CCOC(=O)C1CCCC1"}, {"compound_id": 3435251, "pref_name": "[[(5AS,8AS,9R)-8-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-5A,6,8A,9-TETRAHYDROISOBENZOFURO[6,5-F][1,3]BENZODIOXOL-5-YLIDENE]AMINO]4-CHLOROBENZENESULFONATE", "inchikey": "VFYKUVWZQCNVIG-YJWCACKASA-N", "inchi": "InChI=1S/C29H27NO11S/c1-34-16-5-7-17(8-6-16)42(32,33)41-30-27-19-12-22-21(39-14-40-22)11-18(19)25(26-20(27)13-38-29(26)31)15-9-23(35-2)28(37-4)24(10-15)36-3/h5-12,20,25-26H,13-14H2,1-4H3/b30-27-/t20-,25+,26+/m0/s1", "smiles": "COc1ccc(cc1)S(=O)(=O)O\\N=C\\2/[C@H]3COC(=O)[C@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25"}, {"compound_id": 2126082, "pref_name": "BROMOCRIPTINE", "inchikey": "OZVBMTJYIDMWIL-AYFBDAFISA-N", "inchi": "InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1", "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12"}, {"compound_id": 3454782, "pref_name": "1-ISOPROPYL-6-METHOXY-1-METHYL-5,7-DINITRO-1,2,3,4-TETRAHYDRONAPHTHALENE", "inchikey": "WGTHUWQTLBUSTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N2O5/c1-9(2)15(3)7-5-6-10-11(15)8-12(16(18)19)14(22-4)13(10)17(20)21/h8-9H,5-7H2,1-4H3", "smiles": "COc1c(cc2c(CCCC2(C)C(C)C)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3261572, "pref_name": "ETOFURADINE", "inchikey": "WMUOPVGLPLDJIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O/c1-20(2)11-12-21(18-9-5-6-10-19-18)14-16-13-15-7-3-4-8-17(15)22-16/h3-10,13H,11-12,14H2,1-2H3", "smiles": "CN(C)CCN(Cc1oc2ccccc2c1)c3ccccn3"}, {"compound_id": 3196940, "pref_name": "4-(2,4-XYLYLAZO)-2-METHYLANILINE", "inchikey": "FBVBEKWBELWCNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3/c1-10-4-7-15(12(3)8-10)18-17-13-5-6-14(16)11(2)9-13/h4-9H,16H2,1-3H3/b18-17-", "smiles": "Cc1cc(C)c(cc1)N=Nc1ccc(N)c(C)c1"}, {"compound_id": 3256298, "pref_name": "ALDICARB SULFOXIDE", "inchikey": "BXPMAGSOWXBZHS-WEVVVXLNSA-N", "inchi": "InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+", "smiles": "CC(C)(/C=N/OC(=O)NC)[S+](C)[O-]"}, {"compound_id": 3455497, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-N-METHYL-2-NITROETHENE-1,1-DIAMINE", "inchikey": "DKFULOKWTZHCNC-GQCTYLIASA-N", "inchi": "InChI=1S/C7H9ClN4O2S/c1-9-6(4-12(13)14)10-2-5-3-11-7(8)15-5/h3-4,9-10H,2H2,1H3/b6-4+", "smiles": "CN\\C(=C/[N+](=O)[O-])\\NCc1cnc(Cl)s1"}, {"compound_id": 3228925, "pref_name": "O-DESMETHYLCARVEDILOL", "inchikey": "XAUKPPPYYOKVQJ-INIZCTEOSA-N", "inchi": "InChI=1S/C23H24N2O4/c26-16(14-24-12-13-28-21-10-4-3-9-20(21)27)15-29-22-11-5-8-19-23(22)17-6-1-2-7-18(17)25-19/h1-11,16,24-27H,12-15H2/t16-/m0/s1", "smiles": "c1ccc2c(c1)c1c(cccc1OC[C@H](CNCCOc1ccccc1O)O)[nH]2"}, {"compound_id": 3229792, "pref_name": "METHYL 3-(DICHLOROMETHYLSILYL)PROPIONATE", "inchikey": "IJTLOAPSIGWFLR-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10Cl2O2Si/c1-9-4(8)2-3-10-5(6)7/h5H,2-3,10H2,1H3", "smiles": "O=C(OC)CC[SiH2]C(Cl)Cl"}, {"compound_id": 3430196, "pref_name": "N-(4-ETHYLPHENYL)-2-(2-(4-HEXYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "BMADJNKVFLVAMO-BYCLXTJYSA-N", "inchi": "InChI=1S/C26H33N3OS/c1-4-6-7-8-9-21-12-16-23(17-13-21)28-26-29(3)24(19-31-26)18-25(30)27-22-14-10-20(5-2)11-15-22/h10-17,19H,4-9,18H2,1-3H3,(H,27,30)/b28-26+", "smiles": "CCCCCCc1ccc(cc1)\\N=C/2\\SC=C(CC(=O)Nc3ccc(CC)cc3)N2C"}, {"compound_id": 3196044, "pref_name": "AMINOPYRALID", "inchikey": "NIXXQNOQHKNPEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)", "smiles": "Nc1cc(Cl)nc(C(O)=O)c1Cl"}, {"compound_id": 3203629, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXAOCTAPENTACONTAN-1-OL", "inchikey": "SYEBNAKNKFUFQW-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3196043, "pref_name": "D-N-(4-HYDROXYPHENYL)GLYCINE", "inchikey": "LJCWONGJFPCTTL-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1", "smiles": "N[C@@H](C(O)=O)c1ccc(O)cc1"}, {"compound_id": 3435302, "pref_name": "3-(4-CHLORO-2-NITROPHENYL)THIOPHENE", "inchikey": "NCCBXPUAWAEOAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClNO2S/c11-8-1-2-9(7-3-4-15-6-7)10(5-8)12(13)14/h1-6H", "smiles": "[O-][N+](=O)c1cc(Cl)ccc1c2ccsc2"}, {"compound_id": 3447270, "pref_name": "N-(4-CHLOROPHENYL)-4-(ETHYLTHIO)-N-ISOPROPYL-5-METHYL-3-OXOISOXAZOLE-2(3H)-CARBOXAMIDE", "inchikey": "KWTQNZSCDBDEOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2O3S/c1-5-23-14-11(4)22-19(15(14)20)16(21)18(10(2)3)13-8-6-12(17)7-9-13/h6-10H,5H2,1-4H3", "smiles": "CCSC1=C(C)ON(C(=O)N(C(C)C)c2ccc(Cl)cc2)C1=O"}, {"compound_id": 3241139, "pref_name": "PREGN-4-ENE-3,11,20-TRIONE", "inchikey": "WKAVAGKRWFGIEA-DADBAOPHSA-N", "inchi": "InChI=1/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3", "smiles": "O=C1C=C2CCC3C(C(=O)CC4(C)C(C(=O)C)CCC34)C2(C)CC1"}, {"compound_id": 3237677, "pref_name": "TINISULPRIDE", "inchikey": "NRRAENDOSDLNRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N3O4S/c1-6-20(3,4)22-28(25,26)16-10-11-18(27-5)17(13-16)19(24)21-14-15-9-8-12-23(15)7-2/h1,10-11,13,15,22H,7-9,12,14H2,2-5H3,(H,21,24)", "smiles": "CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](=O)(=O)NC(C)(C)C#C"}, {"compound_id": 2124450, "pref_name": "LESINURAD", "inchikey": "FGQFOYHRJSUHMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)", "smiles": "O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12"}, {"compound_id": 3247789, "pref_name": "2-BENZOYLOXY-1-HYDROXYETHANESULFONIC ACID", "inchikey": "JBGDQXGXKXXBMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O6S/c10-8(16(12,13)14)6-15-9(11)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,12,13,14)", "smiles": "OC(COC(=O)c1ccccc1)S(O)(=O)=O"}, {"compound_id": 3211588, "pref_name": "AMISULPRIDE-MET 40 -626", "inchikey": "XWSLNNKSVYXRHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36ClN3O13S2/c1-4-27(24,22-18(29)19(40-42(35,36)37)17(28)20(39-22)23(31)32)8-6-7-12(27)11-26-21(30)13-9-16(41(33,34)5-2)14(25)10-15(13)38-3/h9-10,12,17-20,22,28-29H,4-8,11,25H2,1-3H3,(H,26,30)(H,31,32)(H,35,36,37)", "smiles": "S(=O)(c1c(N)cc(OC)c(C(NCC2N(C3C(C(C(C(O3)C(O)=O)O)OS(=O)(O)=O)O)(CCC2)(Cl)CC)=O)c1)(CC)=O"}, {"compound_id": 3253289, "pref_name": "6-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)METHYLAMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULPHOPHENYL)AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "UUGKXDOFUYJCQB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H16Cl2N6O8S2/c1-29(21-25-19(22)24-20(23)26-21)11-4-3-10-7-16(39(34,35)36)17(18(30)13(10)8-11)28-27-14-6-5-12(37-2)9-15(14)38(31,32)33/h3-9,30H,1-2H3,(H,31,32,33)(H,34,35,36)", "smiles": "O=S(=O)(O)C1=CC(OC)=CC=C1N=NC=2C(O)=C3C=C(C=CC3=CC2S(=O)(=O)O)N(C=4N=C(Cl)N=C(Cl)N4)C"}, {"compound_id": 3221881, "pref_name": "PARAMETHASONE", "inchikey": "MKPDWECBUAZOHP-AFYJWTTESA-N", "inchi": "InChI=1/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C32)C"}, {"compound_id": 3246154, "pref_name": "NAPHTHALENE-2-SULFONIC ACID", "inchikey": "KVBGVZZKJNLNJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)", "smiles": "OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O"}, {"compound_id": 3239181, "pref_name": "1-ETHYL-2-METHYLNAPHTHO[1,2-D]THIAZOLIUM TOLUENE-P-SULPHONATE", "inchikey": "KTTNCJKZKIRUTI-UHFFFAOYSA-M", "inchi": "InChI=1/C14H14NS.C7H8O3S/c1-3-15-10(2)16-13-9-8-11-6-4-5-7-12(11)14(13)15;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.S1C2=CC=C3C=CC=CC3=C2[N+](=C1C)CC"}, {"compound_id": 3256358, "pref_name": "TETRADECACHLORO-M-TERPHENYL", "inchikey": "AJXJXJFNFUNEKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18Cl14/c19-5-1(3-7(21)13(27)17(31)14(28)8(3)22)2(6(20)12(26)11(5)25)4-9(23)15(29)18(32)16(30)10(4)24", "smiles": "ClC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=C(C(Cl)=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl"}, {"compound_id": 3250703, "pref_name": "1-NITROSO-1,2,3,6-TETRAHYDRO-2,3'-BIPYRIDINE", "inchikey": "ZJOFAFWTOKDIFH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2", "smiles": "O=NN1CC=CCC1C1=CC=CN=C1"}, {"compound_id": 3220048, "pref_name": "DECAHYDRO-2-NAPHTHYL ACETATE", "inchikey": "XKCLIPLFEJSOAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h10-12H,2-8H2,1H3", "smiles": "CC(=O)OC1CCC2CCCCC2C1"}, {"compound_id": 2320556, "pref_name": "L-21649", "inchikey": "VOYMOBPSYVKQGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N4OS/c1-2-9-26(10-3-1)11-12-28-21-6-4-18(5-7-21)20-14-24-23-22(15-25-27(23)16-20)19-8-13-29-17-19/h4-8,13-17H,1-3,9-12H2", "smiles": "c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1"}, {"compound_id": 3229209, "pref_name": "1-[(6-METHYLBENZOTHIAZOL-2-YL)AZO]-2-NAPHTHOL", "inchikey": "YBEKDJHRAMRTGE-UHFFFAOYSA-N", "inchi": "InChI=1/C18H13N3OS/c1-11-6-8-14-16(10-11)23-18(19-14)21-20-17-13-5-3-2-4-12(13)7-9-15(17)22/h2-10,22H,1H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=NC=4C=CC(=CC4S3)C"}, {"compound_id": 3194511, "pref_name": "ETHYLHEXYL ISONO- NANOATE", "inchikey": "NAGVKZOTMXGCCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2/c1-5-7-12-16(6-2)14-19-17(18)13-10-8-9-11-15(3)4/h15-16H,5-14H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)CCCCCC(C)C"}, {"compound_id": 3209215, "pref_name": "CALCIUM THIOBIS[DODECYLPHENOLATE]", "inchikey": "CKBXIYXJPWPKFD-UHFFFAOYSA-L", "inchi": "InChI=1/C36H58O2S.Ca/c1-3-5-7-9-11-13-15-17-19-21-25-31-33(37)27-23-29-35(31)39-36-30-24-28-34(38)32(36)26-22-20-18-16-14-12-10-8-6-4-2;/h23-24,27-30,37-38H,3-22,25-26H2,1-2H3;/q;+2/p-2", "smiles": "[Ca+2].[O-]C1=CC=CC(SC=2C=CC=C([O-])C2CCCCCCCCCCCC)=C1CCCCCCCCCCCC"}, {"compound_id": 3194144, "pref_name": "ASPIDOSPERMIDINE-3-CARBOXYLIC ACID, 2,3-DIDEHYDRO-20-OXO-, METHYL ESTER", "inchikey": "DAWIIFABKVMRDV-NJDAHSKKSA-N", "inchi": "InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,19,22H,5,8-12H2,1-2H3/t19-,20-,21-/m1/s1", "smiles": "CC(=O)[C@]12CCCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC"}, {"compound_id": 3213731, "pref_name": "HB-COMPOUND", "inchikey": "UZEKJKOIIZBJFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClN3O2/c1-11-19-20-16(10-22)21(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9,22H,10H2,1H3", "smiles": "Cc1nnc(CO)n1c1ccc(Cl)cc1C(=O)c1ccccc1"}, {"compound_id": 3224736, "pref_name": "N,N-DIISOPROPYLANILINE", "inchikey": "OVSARSKQWCLSJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N/c1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-11H,1-4H3", "smiles": "CC(C)N(C(C)C)c1ccccc1"}, {"compound_id": 3231448, "pref_name": "BAMBERMYCIN", "inchikey": "PERZMHJGZKHNGU-JGYWJTCASA-N", "inchi": "InChI=1S/C69H107N4O35P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(60(88)89)29-98-109(94,95)108-66-56(57(107-67(70)92)69(11,93)58(106-66)61(90)91)105-63-44(72-36(8)76)47(81)54(40(101-63)28-97-64-51(85)48(82)45(79)39(27-74)100-64)103-62-43(71-35(7)75)46(80)53(34(6)99-62)102-65-52(86)49(83)50(84)55(104-65)59(87)73-42-37(77)20-21-38(42)78/h13,15,18,23-24,34,39-41,43-58,62-66,74,77,79-86,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,92)(H,71,75)(H,72,76)(H,73,87)(H,88,89)(H,90,91)(H,94,95)/b24-13+,31-18+,32-23+/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1", "smiles": "C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](OP(O)(=O)OC[C@@H](OCC=C(/C)CCC=CC(C)(C)CCC(=C)CC=C(/C)CCC=C(C)C)C(O)=O)O[C@H](C(O)=O)[C@@](C)(O)[C@@H]3OC(N)=O)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NC1=C(O)CCC1=O"}, {"compound_id": 3431390, "pref_name": "6-(4-FLUOROPHENYL)-4-(PYRIDIN-2-YLMETHYL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "ZITXLUSHUFDGGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24FN5O2/c26-19-6-4-18(5-7-19)21-8-9-22-24(30-21)31(16-20-3-1-2-12-27-20)25(32)23(29-22)28-15-17-10-13-33-14-11-17/h1-9,12,17H,10-11,13-16H2,(H,28,29)", "smiles": "Fc1ccc(cc1)c2ccc3N=C(NCC4CCOCC4)C(=O)N(Cc5ccccn5)c3n2"}, {"compound_id": 3238879, "pref_name": "1,5-DIFLUORO-2,4-DINITROBENZENE", "inchikey": "VILFTWLXLYIEMV-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2F2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H", "smiles": "O=[N+]([O-])C=1C=C(C(F)=CC1F)[N+](=O)[O-]"}, {"compound_id": 3458093, "pref_name": "2-(5-CHLORO-1-((DIETHYLAMINO)METHYL)-2-OXOINDOLIN-3-YLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "ZWJLEHOINLYTTP-SFQUDFHCSA-N", "inchi": "InChI=1S/C14H18ClN5OS/c1-3-19(4-2)8-20-11-6-5-9(15)7-10(11)12(13(20)21)17-18-14(16)22/h5-7H,3-4,8H2,1-2H3,(H3,16,18,22)/b17-12+", "smiles": "CCN(CC)CN1C(=O)\\C(=N\\NC(=S)N)\\c2cc(Cl)ccc12"}, {"compound_id": 3442682, "pref_name": "2-{1-[2-CHLOROANILINO(THIOXO)METHYL]-4-PIPERIDYL-METHYL}-5,6-DIMETHOXY-1-INDANONE", "inchikey": "TYFLKNHTLVOVJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27ClN2O3S/c1-29-21-13-16-12-17(23(28)18(16)14-22(21)30-2)11-15-7-9-27(10-8-15)24(31)26-20-6-4-3-5-19(20)25/h3-6,13-15,17H,7-12H2,1-2H3,(H,26,31)", "smiles": "COc1cc2CC(CC3CCN(CC3)C(=S)Nc4ccccc4Cl)C(=O)c2cc1OC"}, {"compound_id": 3227550, "pref_name": "SODIUM 2-[[[2,5-DICHLORO-4-[(2-METHYL-1H-INDOL-3-YL)AZO]PHENYL]SULPHONYL]AMINO]ETHANESULPHONATE", "inchikey": "DFHVDLZDWDDGFQ-UHFFFAOYSA-M", "inchi": "InChI=1/C17H16Cl2N4O5S2.Na/c1-10-17(11-4-2-3-5-14(11)21-10)23-22-15-8-13(19)16(9-12(15)18)30(27,28)20-6-7-29(24,25)26;/h2-5,8-9,20-21H,6-7H2,1H3,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)CCNS(=O)(=O)c1cc(Cl)c(cc1Cl)N=Nc2c3ccccc3nc2C"}, {"compound_id": 3231267, "pref_name": "3,5-DICHLORO-2-(5-CYANO-2,6-BIS(3-HYDROXYPROPYLAMINO)-4-METHYLPYRIDIN-3-YLAZO)BENZENESULFONIC ACID", "inchikey": "IPBUSLBXPDZYKV-CYYJNZCTSA-N", "inchi": "InChI=1S/C19H22Cl2N6O5S/c1-11-13(10-22)18(23-4-2-6-28)25-19(24-5-3-7-29)16(11)26-27-17-14(21)8-12(20)9-15(17)33(30,31)32/h8-9,28-29H,2-7H2,1H3,(H2,23,24,25)(H,30,31,32)/b27-26+", "smiles": "Cc1c(N=Nc2c(Cl)cc(Cl)cc2S(O)(=O)=O)c(NCCCO)nc(NCCCO)c1C#N"}, {"compound_id": 3221914, "pref_name": "A-CYCLOHEXYL-A-[2-(DIETHYLAMINO)ETHYL]BENZYL ALCOHOL HYDROCHLORIDE", "inchikey": "IZTHVPMGJIGDKL-UHFFFAOYSA-N", "inchi": "InChI=1/C19H31NO.ClH/c1-3-20(4-2)16-15-19(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5,7-8,11-12,18,21H,3-4,6,9-10,13-16H2,1-2H3;1H", "smiles": "Cl.OC(C=1C=CC=CC1)(CCN(CC)CC)C2CCCCC2"}, {"compound_id": 3209695, "pref_name": "8-(ACETYLOXY)-3,13,15-TRIHYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)-20-METHYLACONITAN-14-YL BENZOATE", "inchikey": "XUHJBXVYNBQQBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3", "smiles": "O=C(OC1C2C3CC1(O)C(O)C(OC)C2(OC(=O)C)C4C(OC)C5C6(COC)CN(C)C4C35C(OC)CC6O)C=7C=CC=CC7"}, {"compound_id": 3232507, "pref_name": "2,3-EPOXY-3,7-DIMETHYLOCT-6-ENOL", "inchikey": "RZRBXGPSHVAUQO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,9,11H,4,6-7H2,1-3H3", "smiles": "OCC1OC1(C)CCC=C(C)C"}, {"compound_id": 3456618, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-PHENYL-4-(TRIFLUOROMETHYL)-1H-PYRROL-2(5H)-ONE", "inchikey": "COPXAJZFAXDIMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17F3N2OS/c1-20(2,19-25-15-10-6-7-11-16(15)28-19)26-12-14(21(22,23)24)17(18(26)27)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3", "smiles": "CC(C)(N1CC(=C(C1=O)c2ccccc2)C(F)(F)F)c3nc4ccccc4s3"}, {"compound_id": 3445447, "pref_name": "2-HYDROXY-4-(1-METHYL-1H-INDOL-3-YL)-4-OXOBUT-2-ENOIC ACID", "inchikey": "QAQURMILWDHXIY-SDQBBNPISA-N", "inchi": "InChI=1S/C13H11NO4/c1-14-7-9(8-4-2-3-5-10(8)14)11(15)6-12(16)13(17)18/h2-7,16H,1H3,(H,17,18)/b12-6-", "smiles": "Cn1cc(C(=O)\\C=C(/O)\\C(=O)O)c2ccccc12"}, {"compound_id": 3209068, "pref_name": "ETHANONE, 1-(4-BROMOPHENYL)-", "inchikey": "WYECURVXVYPVAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3", "smiles": "CC(=O)c1ccc(Br)cc1"}, {"compound_id": 3445446, "pref_name": "4-(5-BENZYL-5H-[1,3]DIOXOLO[4,5-F]INDOL-6-YL)-2-HYDROXY-4-OXOBUT-2-ENOIC ACID", "inchikey": "NZZZYCMJTVEOBI-MFOYZWKCSA-N", "inchi": "InChI=1S/C20H15NO6/c22-16(9-17(23)20(24)25)15-6-13-7-18-19(27-11-26-18)8-14(13)21(15)10-12-4-2-1-3-5-12/h1-9,23H,10-11H2,(H,24,25)/b17-9-", "smiles": "OC(=O)\\C(=C\\C(=O)c1cc2cc3OCOc3cc2n1Cc4ccccc4)\\O"}, {"compound_id": 3202151, "pref_name": "TRICHLOROFLUOROMETHANE", "inchikey": "CYRMSUTZVYGINF-UHFFFAOYSA-N", "inchi": "InChI=1S/CCl3F/c2-1(3,4)5", "smiles": "FC(Cl)(Cl)Cl"}, {"compound_id": 3229059, "pref_name": "DIMEFURON", "inchikey": "DHWRNDJOGMTCPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21)", "smiles": "CC(C)(C)c1nn(c(=O)o1)c2ccc(cc2Cl)NC(=O)N(C)C"}, {"compound_id": 3203810, "pref_name": "3,4-DIMETHYLPYRIDINE", "inchikey": "NURQLCJSMXZBPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3", "smiles": "Cc1c(C)cncc1"}, {"compound_id": 3242337, "pref_name": "4,4,6-TRIMETHYL-A-PROPYL-1,3-DIOXANE-2-PROPANOL", "inchikey": "PGJWDNHHHKORMH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O3/c1-5-6-11(14)7-8-12-15-10(2)9-13(3,4)16-12/h10-12,14H,5-9H2,1-4H3", "smiles": "OC(CCC)CCC1OC(C)CC(O1)(C)C"}, {"compound_id": 3449578, "pref_name": "N,N'-(3,3'-(OCTANE-1,8-DIYL)BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE", "inchikey": "GQNWLGZVGCWAPK-YESHOFFLSA-N", "inchi": "InChI=1S/C26H34Cl2N10O4/c27-23-9-7-21(17-29-23)19-35-15-13-33(25(35)31-37(39)40)11-5-3-1-2-4-6-12-34-14-16-36(26(34)32-38(41)42)20-22-8-10-24(28)30-18-22/h7-10,17-18H,1-6,11-16,19-20H2/b31-25+,32-26+", "smiles": "[O-][N+](=O)\\N=C\\1/N(CCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4"}, {"compound_id": 3440351, "pref_name": "(E)-N-(4-((BENZYLOXYIMINO)METHYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "JIFPWPBMOUBVFA-DHRITJCHSA-N", "inchi": "InChI=1S/C22H17F2N3O3/c23-18-7-4-8-19(24)20(18)21(28)27-22(29)26-17-11-9-15(10-12-17)13-25-30-14-16-5-2-1-3-6-16/h1-13H,14H2,(H2,26,27,28,29)/b25-13+", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(\\C=N\\OCc3ccccc3)cc2"}, {"compound_id": 3222199, "pref_name": "2-PHENYLPROPENAL", "inchikey": "ZFBRJUBOJXNIQM-UHFFFAOYSA-N", "smiles": "C=C(C1=CC=CC=C1)C=O"}, {"compound_id": 3459123, "pref_name": "1-(5-CHLORO-2-HYDROXYPHENYL)-3-(3-FLUORO-4-METHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "FLHJWPPFFOMBLA-GORDUTHDSA-N", "inchi": "InChI=1S/C16H12ClFO3/c1-21-16-7-3-10(8-13(16)18)2-5-14(19)12-9-11(17)4-6-15(12)20/h2-9,20H,1H3/b5-2+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc(Cl)ccc2O)cc1F"}, {"compound_id": 3214848, "pref_name": "5-BROMO-2-(HYDROXYMETHYL)PYRIDINE", "inchikey": "RUCZFWMEACWFER-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6BrNO/c7-5-1-2-6(4-9)8-3-5/h1-3,9H,4H2", "smiles": "OCc1ccc(Br)cn1"}, {"compound_id": 3426642, "pref_name": "6-CHLORO-7-(PHENYLAMINO)ISOQUINOLINE-5,8-DIONE ", "inchikey": "XNBPJJVVYQPUFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClN2O2/c16-12-13(18-9-4-2-1-3-5-9)15(20)11-8-17-7-6-10(11)14(12)19/h1-8,18H", "smiles": "ClC1=C(Nc2ccccc2)C(=O)c3cnccc3C1=O"}, {"compound_id": 3258115, "pref_name": "6-THIOGUANINE", "inchikey": "WYWHKKSPHMUBEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)", "smiles": "Nc1nc(=S)c2[nH]cnc2[nH]1"}, {"compound_id": 3206085, "pref_name": "N-HYDROXY-N,3-DIPHENYLACRYLAMIDE", "inchikey": "TUJGSRKTSYNGAW-VAWYXSNFSA-N", "inchi": "InChI=1/C15H13NO2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1-12,18H", "smiles": "O=C(C=CC=1C=CC=CC1)N(O)C=2C=CC=CC2"}, {"compound_id": 3209051, "pref_name": "N-ETHYLMALEIMIDE", "inchikey": "HDFGOPSGAURCEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3", "smiles": "CCN1C(=O)C=CC1=O"}, {"compound_id": 3230899, "pref_name": "(R)-2-ISOPROPYL-5-METHYLHEXANOL", "inchikey": "SFIQHFBITUEIBP-JTQLQIEISA-N", "inchi": "InChI=1/C10H22O/c1-8(2)5-6-10(7-11)9(3)4/h8-11H,5-7H2,1-4H3", "smiles": "CC(C)CC[C@@H](CO)C(C)C"}, {"compound_id": 3208945, "pref_name": "3-(BUTYLTHIO)PROPIONALDEHYDE", "inchikey": "QUTRYMHYEIGSRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14OS/c1-2-3-6-9-7-4-5-8/h5H,2-4,6-7H2,1H3", "smiles": "CCCCSCCC=O"}, {"compound_id": 3200277, "pref_name": "17-HYDROXY-1,4,6-PREGNATRIENE-3,20-DIONE", "inchikey": "PJERKBARHKFJRD-CEGNMAFCSA-N", "inchi": 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"InChI=1/C12H12N2O3/c1-13-10(15)9(8-6-4-3-5-7-8)11(16)14(2)12(13)17/h3-7,9H,1-2H3", "smiles": "O=C1N(C(=O)C(C=2C=CC=CC2)C(=O)N1C)C"}, {"compound_id": 3223310, "pref_name": "2-CYCLOHEXYLPROPAN-1-OL", "inchikey": "IRIVQXLOJHCXIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-8(7-10)9-5-3-2-4-6-9/h8-10H,2-7H2,1H3", "smiles": "CC(CO)C1CCCCC1"}, {"compound_id": 3202155, "pref_name": "PROPANOIC ACID, 2-METHYL-, 1-CYCLOHEXYL-1-METHYLETHYL ESTER", "inchikey": "LLHBKSLMOGXHEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h10-11H,5-9H2,1-4H3", "smiles": "CC(C)C(=O)OC(C)(C)C1CCCCC1"}, {"compound_id": 3254355, "pref_name": "1-HEXANAMINE, 2-ETHYL-N,N-BIS(2-ETHYLHEXYL)-", "inchikey": "BZUDVELGTZDOIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3", "smiles": "CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC"}, {"compound_id": 3202892, "pref_name": "2,2'-AZOBIS[2,4-DIMETHYLVALERONITRILE]", "inchikey": "WYGWHHGCAGTUCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N4/c1-11(2)7-13(5,9-15)17-18-14(6,10-16)8-12(3)4/h11-12H,7-8H2,1-6H3", "smiles": "CC(C)CC(C)(N=NC(C)(CC(C)C)C#N)C#N"}, {"compound_id": 3459624, "pref_name": "2-AMINO-4-[6-METHYL-2-(4-METHYLPHENOXY)QUINOLIN-3-YL]-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4HCHROMENE-3-CARBONITRILE", "inchikey": "ZAICSDQBZJWOLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25N3O3/c1-16-8-10-18(11-9-16)33-27-19(12-17-6-4-5-7-21(17)31-27)24-20(15-29)26(30)34-23-14-28(2,3)13-22(32)25(23)24/h4-12,24H,13-14,30H2,1-3H3", "smiles": "Cc1ccc(Oc2nc3ccccc3cc2C4C(=C(N)OC5=C4C(=O)CC(C)(C)C5)C#N)cc1"}, {"compound_id": 3213433, "pref_name": "HALOXYFOP-R", "inchikey": "GOCUAJYOYBLQRH-MRVPVSSYSA-N", "smiles": "ClC=1C(=NC=C(C1)C(F)(F)F)OC1=CC=C(O[C@@H](C(=O)O)C)C=C1"}, {"compound_id": 3259245, "pref_name": "3BETA-ANDROSTANEDIOL", "inchikey": "CBMYJHIOYJEBSB-YSZCXEEOSA-N", "inchi": "InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3122854, "pref_name": "IOPOFOSINE", "inchikey": "ZOAIEFWMQLYMTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3", "smiles": "C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(I)cc1"}, {"compound_id": 3451507, "pref_name": "[2-(1-BENZOFURAN-2-YL)QUINOLIN-4-YL](MORPHOLIN-4-YL)METHANONE", "inchikey": "OZAZGCLDPOEQKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O3/c25-22(24-9-11-26-12-10-24)17-14-19(23-18-7-3-2-6-16(17)18)21-13-15-5-1-4-8-20(15)27-21/h1-8,13-14H,9-12H2", "smiles": "O=C(N1CCOCC1)c2cc(nc3ccccc23)c4oc5ccccc5c4"}, {"compound_id": 3433468, "pref_name": "4-{[(1S,4S,5R,9S,10R,13R)-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECAN-5-YL]CARBONYL}MORPHOLINE", "inchikey": "YLSQRYCSAXOFMT-LKLHZAERSA-N", "inchi": "InChI=1S/C24H37NO2/c1-17-15-24-10-7-19-22(2,20(24)6-5-18(17)16-24)8-4-9-23(19,3)21(26)25-11-13-27-14-12-25/h18-20H,1,4-16H2,2-3H3/t18?,19-,20-,22+,23+,24+/m0/s1", "smiles": "C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@H](CC[C@@H]23)C(=C)C4)C(=O)N5CCOCC5"}, {"compound_id": 3438395, "pref_name": "(S)-3-(2-(HYDROXYMETHYL)-2,3-DIHYDRO-1H-PYRROLO[1,2-A]INDOL-9-YL)-4-(PHENYLAMINO)-1H-PYRROLE-2,5-DIONE", "inchikey": "JEYIVUACXGJPOA-ZDUSSCGKSA-N", "inchi": "InChI=1S/C22H19N3O3/c26-12-13-10-17-18(15-8-4-5-9-16(15)25(17)11-13)19-20(22(28)24-21(19)27)23-14-6-2-1-3-7-14/h1-9,13,26H,10-12H2,(H2,23,24,27,28)/t13-/m0/s1", "smiles": "OC[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc5n2C1"}, {"compound_id": 3235539, "pref_name": "5'-O-DESMETHYL OMEPRAZOLE", "inchikey": "TWXDTVZNDQKCOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)", "smiles": "Cc1cnc(CS(=O)c2nc3ccc(cc3[nH]2)O)c(C)c1OC"}, {"compound_id": 3453804, "pref_name": "N'-ETHOXY-N-(4-ETHOXY-2-METHYLPHENYL)FORMIMIDAMIDE", "inchikey": "UPYYBPGDNUGMQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O2/c1-4-15-11-6-7-12(10(3)8-11)13-9-14-16-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)", "smiles": "CCO\\N=C\\Nc1ccc(OCC)cc1C"}, {"compound_id": 3235473, "pref_name": "CHOLEST-4-EN-3-ONE", "inchikey": "NYOXRYYXRWJDKP-GYKMGIIDSA-N", "inchi": "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1", "smiles": "CC(C)CCCC(C)C2CCC1C3CCC4=CC(=O)CCC4(C)C3CCC12C"}, {"compound_id": 3201091, "pref_name": "PEDIFLAVONE", "inchikey": "CGTZOVPQCMHAIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-13-8-11(18)14-10(17)7-12(21-16(14)15(13)19)9-5-3-2-4-6-9/h2-8,18-19H,1H3", "smiles": "COC1=C(O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=CC=C1"}, {"compound_id": 3431364, "pref_name": "6-(4-FLUOROPHENYL)-4-ISOBUTYL-2-((TETRAHYDRO-2H-PYRAN-4-YL)METHYLAMINO)PYRIDO[2,3-B]PYRAZIN-3(4H)-ONE", "inchikey": "ZVNZGJWVJFOWNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27FN4O2/c1-15(2)14-28-22-20(8-7-19(27-22)17-3-5-18(24)6-4-17)26-21(23(28)29)25-13-16-9-11-30-12-10-16/h3-8,15-16H,9-14H2,1-2H3,(H,25,26)", "smiles": "CC(C)CN1C(=O)C(=Nc2ccc(nc12)c3ccc(F)cc3)NCC4CCOCC4"}, {"compound_id": 3218712, "pref_name": "3-[(2-AMINO-4-FLUOROPHENYL)AMINO]PROPAN-1-OL", "inchikey": "WCBFEGBRVMJQBR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13FN2O/c10-7-2-3-9(8(11)6-7)12-4-1-5-13/h2-3,6,12-13H,1,4-5,11H2", "smiles": "FC1=CC=C(NCCCO)C(N)=C1"}, {"compound_id": 3444801, "pref_name": "5-(((4-BROMOBENZYL)(PYRIDIN-3-YL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "OVPDTCVYLDQCDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19BrN2O2/c1-25-20-9-6-16(11-19(20)24)14-23(18-3-2-10-22-12-18)13-15-4-7-17(21)8-5-15/h2-12,24H,13-14H2,1H3", "smiles": "COc1ccc(CN(Cc2ccc(Br)cc2)c3cccnc3)cc1O"}, {"compound_id": 3252241, "pref_name": "45-HYDROXY-1A-HOMOYESSOTOXIN", "inchikey": "CLROMPJWBVIVKI-PKLCDKRSSA-N", "inchi": "InChI=1S/C50H72O22S2/c1-4-25(51)23(2)10-11-26(52)48-24(3)15-32-43(70-48)22-46-50(71-32)47(53)49-45(68-46)21-36-28(69-49)8-5-7-27-33(64-36)16-34-30(61-27)12-13-31-35(65-34)17-39-37(63-31)18-41-40(66-39)19-38-42(67-41)20-44(72-74(57,58)59)29(62-38)9-6-14-60-73(54,55)56/h4,10-11,25-53H,1-3,5-9,12-22H2,(H,54,55,56)(H,57,58,59)/b11-10+/t25?,26-,27+,28?,29-,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?,40-,41?,42?,43?,44?,45?,46?,47-,48+,49?,50+/m1/s1", "smiles": "C=CC(O)C(=C)/C=C/[C@@H](O)[C@H]2OC3CC4OC1CC5OC6CC7OC8CC9O[C@@H]%10CC%11O[C@H](CCCOS(=O)(=O)O)C(OS(=O)(=O)O)CC%11OC%10CC9OC8CC[C@H]7O[C@H]6CC[C@@H2]C5OC1[C@@H](O)[C@H]4OC3CC2=C"}, {"compound_id": 3242792, "pref_name": "2-CARBOXYINDOLE-3-BUTYRIC ACID", "inchikey": "IAFOXRHFSQERNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO4/c15-11(16)7-3-5-9-8-4-1-2-6-10(8)14-12(9)13(17)18/h1-2,4,6,14H,3,5,7H2,(H,15,16)(H,17,18)", "smiles": "OC(=O)CCCc1c([nH]c2c1cccc2)C(=O)O"}, {"compound_id": 3428114, "pref_name": "2-METHOXY-1,4-NAPHTHOQUINONE", "inchikey": "OBGBGHKYJAOXRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3", "smiles": "COC1=CC(=O)c2ccccc2C1=O"}, {"compound_id": 3220720, "pref_name": "BOLDENONE", "inchikey": "RSIHSRDYCUFFLA-DYKIIFRCSA-N", "inchi": "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3193904, "pref_name": "2-AMINO-4-METHOXYBENZOTHIAZOLE", "inchikey": "YEBCRAVYUWNFQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2OS/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3,(H2,9,10)", "smiles": 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"KMQLIDDEQAJAGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)", "smiles": "OC(=O)CCC(=O)c1ccccc1"}, {"compound_id": 3196768, "pref_name": "N-DEMETHYLCARBACHOL", "inchikey": "LPVCCSSTZWTHFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2O2/c1-7(2)3-4-9-5(6)8/h3-4H2,1-2H3,(H2,6,8)", "smiles": "[Cl-].C[NH+](C)CCOC(=O)N"}, {"compound_id": 3256106, "pref_name": "PHOSPHORIC ACID, P,P'-[(1-METHYLETHYLIDENE)DI-4,1-PHENYLENE] P,P,P',P'-TETRAPHENYL ESTER", "inchikey": "BQPNUOYXSVUVMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3", "smiles": "CC(C)(c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1"}, {"compound_id": 3209091, "pref_name": "3-[(2,6-DIDEOXY-3-O-METHYLHEXOPYRANOSYL)OXY]-8,14-EPOXYCARD-20(22)-ENOLIDE (ADYNERIN)", "inchikey": "BYZQVAOKDQTHHP-QFUJVLJYSA-N", "inchi": "InChI=1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1", "smiles": "C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@]6([C@]4(O5)CC[C@@H]6C7=CC(=O)OC7)C)C)OC)O"}, {"compound_id": 3430170, "pref_name": "2-(3-METHYL-2-(4-PHENOXYPHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-PHENOXYPHENYL)ACETAMIDE", "inchikey": "MBUDYCQOPZLOLI-NHQGMKOOSA-N", "inchi": "InChI=1S/C30H25N3O3S/c1-33-24(20-29(34)31-22-12-16-27(17-13-22)35-25-8-4-2-5-9-25)21-37-30(33)32-23-14-18-28(19-15-23)36-26-10-6-3-7-11-26/h2-19,21H,20H2,1H3,(H,31,34)/b32-30+", "smiles": "CN1C(=CS/C/1=N/c2ccc(Oc3ccccc3)cc2)CC(=O)Nc4ccc(Oc5ccccc5)cc4"}, {"compound_id": 3260303, "pref_name": "2-ETHYLHEXYL FORMATE", "inchikey": "SIZYAYFVBQLSJP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O2/c1-3-5-6-9(4-2)7-11-8-10/h8-9H,3-7H2,1-2H3", "smiles": "O=COCC(CC)CCCC"}, {"compound_id": 3451040, "pref_name": "2-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(3-CHLOROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "VDRBOAWCBDOQNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN4OS/c17-11-5-3-4-10(8-11)15-20-21-16(22-15)23-9-14-18-12-6-1-2-7-13(12)19-14/h1-8H,9H2,(H,18,19)", "smiles": "Clc1cccc(c1)c2oc(SCc3nc4ccccc4[nH]3)nn2"}, {"compound_id": 3198818, "pref_name": "(2H18)OCTANE", "inchikey": "TVMXDCGIABBOFY-VAZJTQEUSA-N", "inchi": "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2", "smiles": "[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]"}, {"compound_id": 3255775, "pref_name": "2,4-DIMETHYL-1H-PYRROLE", "inchikey": "MFFMQGGZCLEMCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3", "smiles": "Cc1cc(C)c[nH]1"}, {"compound_id": 3246751, "pref_name": "5-CHLORO-2-TOLYLBENZENESULPHONAMIDE", "inchikey": "XJYKIBRIQJRIRJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12ClNO2S/c1-9-6-7-10(14)8-12(9)11-4-2-3-5-13(11)18(15,16)17/h2-8H,1H3,(H2,15,16,17)", "smiles": "O=S(=O)(N)C=1C=CC=CC1C2=CC(Cl)=CC=C2C"}, {"compound_id": 3458215, "pref_name": "1-(2,4-DICHLORO-PHENYL)-7-NITRO-1,4,5,6-TETRAHYDRO-1,2-DIAZA-BENZO[E]AZULENE-3-CARBOXYLIC ACID PIPERIDIN-1-YLAMIDE", "inchikey": "OYTPXCNPHCBFOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23Cl2N5O3/c25-15-10-11-21(19(26)14-15)30-23-17-7-5-9-20(31(33)34)16(17)6-4-8-18(23)22(27-30)24(32)28-29-12-2-1-3-13-29/h5,7,9-11,14H,1-4,6,8,12-13H2,(H,28,32)", "smiles": "[O-][N+](=O)c1cccc2c1CCCc3c(nn(c23)c4ccc(Cl)cc4Cl)C(=O)NN5CCCCC5"}, {"compound_id": 3455834, "pref_name": "1-(5-(4-METHOXYPHENYLAMINO)-2-PHENYL-1,3,4-THIADIAZOL-3(2H)-YL)-2-(M-TOLYLOXY)ETHANONE", "inchikey": "NCRMAPANDBRFFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N3O3S/c1-17-7-6-10-21(15-17)30-16-22(28)27-23(18-8-4-3-5-9-18)31-24(26-27)25-19-11-13-20(29-2)14-12-19/h3-15,23H,16H2,1-2H3,(H,25,26)", "smiles": "COc1ccc(NC2=NN(C(S2)c3ccccc3)C(=O)COc4cccc(C)c4)cc1"}, {"compound_id": 3197659, "pref_name": "DIETHYLENE GLYCOL DIBUTYL ETHER", "inchikey": "KZVBBTZJMSWGTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O3/c1-3-5-7-13-9-11-15-12-10-14-8-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCOCCOCCOCCCC"}, {"compound_id": 3215685, "pref_name": "ENDO-3-(DIPHENYLMETHOXY)-8-METHYL-8-AZONIABICYCLO[3.2.1]OCTANE METHANESULPHONATE", "inchikey": "CPFJLLXFNPCTDW-BWSPSPBFSA-N", "inchi": "InChI=1/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)", "smiles": "C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]"}, {"compound_id": 3455201, "pref_name": "N-((3,5-DICHLORO-4-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENYL)(ETHYL)CARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "UUPSXRLJPIVAQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13Cl3F5N3O3/c1-2-33(21(35)32-19(34)17-15(26)4-3-5-16(17)27)11-7-12(23)18(13(24)8-11)36-20-14(25)6-10(9-31-20)22(28,29)30/h3-9H,2H2,1H3,(H,32,34,35)", "smiles": "CCN(C(=O)NC(=O)c1c(F)cccc1F)c2cc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c(Cl)c2"}, {"compound_id": 3229844, "pref_name": "2-CHLORO-3,5-DINITROBENZENESULPHONIC ACID", "inchikey": "ODEUZCDONYETMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClN2O7S/c7-6-4(9(12)13)1-3(8(10)11)2-5(6)17(14,15)16/h1-2H,(H,14,15,16)", "smiles": "OS(=O)(=O)c1c(Cl)c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 2127501, "pref_name": "NEDISERTIB", "inchikey": "MOWXJLUYGFNTAL-DEOSSOPVSA-N", "inchi": "InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1", "smiles": "COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1"}, {"compound_id": 3429204, "pref_name": "6-CHLORO-1-(4-ISOPROPYLBENZYL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE ", "inchikey": "KIPHWXPOQWXZLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClN2O/c1-11(2)13-5-3-12(4-6-13)10-20-16-9-14(18)7-8-15(16)19-17(20)21/h3-9,11H,10H2,1-2H3,(H,19,21)", "smiles": "CC(C)c1ccc(Cn2c(O)nc3ccc(Cl)cc23)cc1"}, {"compound_id": 3442377, "pref_name": "(DIMETHOXYPHOSPHORYL)(PHENYL)METHYL 2-(4-FLUOROPHENOXY)ACETATE", "inchikey": "YVAWOZIBIGTYBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FO6P/c1-21-25(20,22-2)17(13-6-4-3-5-7-13)24-16(19)12-23-15-10-8-14(18)9-11-15/h3-11,17H,12H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(F)cc1)c2ccccc2"}, {"compound_id": 3456800, "pref_name": "2-METHOXY-5-P-TOLYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "DQQMQQVWLWPQKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14NO2PS/c1-8-3-5-9(6-4-8)10-7-11-14(15,12-2)13-10/h3-6,10H,7H2,1-2H3,(H,11,15)", "smiles": "COP1(=S)NCC(O1)c2ccc(C)cc2"}, {"compound_id": 3429887, "pref_name": "(E)-3-(2-METHOXYPHENYL)-1-(3-NITROPHENYL)PROP-2-EN-1-ONE ", "inchikey": "JITMOHYMUMTQBM-MDZDMXLPSA-N", "inchi": "InChI=1S/C16H13NO4/c1-21-16-8-3-2-5-12(16)9-10-15(18)13-6-4-7-14(11-13)17(19)20/h2-11H,1H3/b10-9+", "smiles": "COc1ccccc1\\C=C\\C(=O)c2cccc(c2)[N+](=O)[O-]"}, {"compound_id": 3229066, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 7-ETHOXY-4-HYDROXY-", "inchikey": "BPWIJZQVCZRWTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O4/c1-2-14-7-3-4-8-9(12)6-11(13)15-10(8)5-7/h3-6,12H,2H2,1H3", "smiles": "CCOc1ccc2c(cc(=O)oc2c1)O"}, {"compound_id": 3212960, "pref_name": "3-BUTYN-2-ONE", "inchikey": "XRGPFNGLRSIPSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3", "smiles": "CC(=O)C#C"}, {"compound_id": 3434336, "pref_name": "4-(4-METHOXYBENZYLIDENEAMINO)-1-((4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "WAUMJVFHNOCYBV-LGJNPRDNSA-N", "inchi": "InChI=1S/C20H21F3N8OS/c1-32-16-5-3-15(4-6-16)13-26-31-17(20(21,22)23)27-30(19(31)33)14-28-9-11-29(12-10-28)18-24-7-2-8-25-18/h2-8,13H,9-12,14H2,1H3/b26-13+", "smiles": "COc1ccc(\\C=N\\N2C(=S)N(CN3CCN(CC3)c4ncccn4)N=C2C(F)(F)F)cc1"}, {"compound_id": 3229301, "pref_name": "4P-HYDROXYCHALCONE", "inchikey": "UAHGNXFYLAJDIN-IZZDOVSWSA-N", "inchi": "InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+", "smiles": "c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)O"}, {"compound_id": 3455189, "pref_name": "2,2-DICHLORO-N-(1-(4-CHLOROPHENYL)ETHYL)-1,3,3-TRIMETHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "YLQFONACDCMTAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18Cl3NO/c1-9(10-5-7-11(16)8-6-10)19-12(20)14(4)13(2,3)15(14,17)18/h5-9H,1-4H3,(H,19,20)", "smiles": "CC(NC(=O)C1(C)C(C)(C)C1(Cl)Cl)c2ccc(Cl)cc2"}, {"compound_id": 3435156, "pref_name": "N4,N5-DIISOPROPYL-3-(PHENYLTHIOMETHYL)ISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "UMGGGUUFRTYCMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N3O3S/c1-11(2)19-17(22)15-14(10-25-13-8-6-5-7-9-13)21-24-16(15)18(23)20-12(3)4/h5-9,11-12H,10H2,1-4H3,(H,19,22)(H,20,23)", "smiles": "CC(C)NC(=O)c1onc(CSc2ccccc2)c1C(=O)NC(C)C"}, {"compound_id": 3253779, "pref_name": "3,3,3-TRIFLUOROPROPYNE", "inchikey": "PRDFNJUWGIQQBW-UHFFFAOYSA-N", "inchi": "InChI=1/C3HF3/c1-2-3(4,5)6/h1H", "smiles": "FC(F)(F)C#C"}, {"compound_id": 3207250, "pref_name": "4-HYDROXY-7-[[[(5-HYDROXY-7-SULPHO-2-NAPHTHYL)AMINO]CARBONYL]AMINO]-3-[(2-METHYL-4-SULPHOPHENYL)AZO]NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "YOWVPESBJWMOAU-UHFFFAOYSA-N", "inchi": "InChI=1/C28H22N4O12S3/c1-14-8-19(45(36,37)38)4-7-23(14)31-32-26-25(47(42,43)44)12-16-10-18(3-6-22(16)27(26)34)30-28(35)29-17-2-5-21-15(9-17)11-20(13-24(21)33)46(39,40)41/h2-13,33-34H,1H3,(H2,29,30,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)", "smiles": "O=C(NC=1C=CC2=C(O)C=C(C=C2C1)S(=O)(=O)O)NC=3C=CC4=C(O)C(N=NC5=CC=C(C=C5C)S(=O)(=O)O)=C(C=C4C3)S(=O)(=O)O"}, {"compound_id": 3200963, "pref_name": "3,3-DICHLORODIHYDRO-5-METHYLFURAN-2(3H)-ONE", "inchikey": "SCMRBPZKZXBCSP-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6Cl2O2/c1-3-2-5(6,7)4(8)9-3/h3H,2H2,1H3", "smiles": "O=C1OC(C)CC1(Cl)Cl"}, {"compound_id": 3453482, "pref_name": "METHYL 3-METHOXY-2-(2-((1-METHYL-3-P-TOLYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "WEPLRYQAAKQXOH-HMMYKYKNSA-N", "inchi": "InChI=1S/C23H24N2O4/c1-16-9-11-17(12-10-16)21-13-22(25(2)24-21)29-14-18-7-5-6-8-19(18)20(15-27-3)23(26)28-4/h5-13,15H,14H2,1-4H3/b20-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(C)cc3"}, {"compound_id": 3241546, "pref_name": "P,P'-OCTYLIDENEBISPHENOL", "inchikey": "NBKVULRGDSYCGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26O2/c1-2-3-4-5-6-7-20(16-8-12-18(21)13-9-16)17-10-14-19(22)15-11-17/h8-15,20-22H,2-7H2,1H3", "smiles": "CCCCCCCC(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3251588, "pref_name": "OLIGOMYCIN", "inchikey": "MNULEGDCPYONBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3", "smiles": "CCC1CCC2OC3(CCC(C)C(CC(C)O)O3)C(C)C(OC(=O)C=CC(C)C(O)C(C)C(=O)C(C)C(O)C(C)C(=O)C(C)(O)C(O)C(C)CC=CC=C1)C2C"}, {"compound_id": 3237017, "pref_name": "PENTYL LACTATE", "inchikey": "GXOHBWLPQHTYPF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O3/c1-3-4-5-6-11-8(10)7(2)9/h7,9H,3-6H2,1-2H3", "smiles": "O=C(OCCCCC)C(O)C"}, {"compound_id": 3433287, "pref_name": "DIETHYL(2-FLUOROPHENYL)(3,4,5-TRIMETHOXYBENZAMIDO)METHYLPHOSPHONATE", "inchikey": "KLKYXKJXNJCIFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27FNO7P/c1-6-29-31(25,30-7-2)21(15-10-8-9-11-16(15)22)23-20(24)14-12-17(26-3)19(28-5)18(13-14)27-4/h8-13,21H,6-7H2,1-5H3,(H,23,24)", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(OC)c(OC)c(OC)c1)c2ccccc2F"}, {"compound_id": 3261600, "pref_name": "1-FLUORO-4-[(4-METHYLPHENYL)SULPHONYL]BENZENE", "inchikey": "PSDMTXMSQAGPPB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11FO2S/c1-10-2-6-12(7-3-10)17(15,16)13-8-4-11(14)5-9-13/h2-9H,1H3", "smiles": "O=S(=O)(C1=CC=C(F)C=C1)C2=CC=C(C=C2)C"}, {"compound_id": 3207183, "pref_name": "1,2-DIMETHYL-ALPHA-METHYLSTYRENE", "inchikey": "FKIJMTKJEMUCQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14/c1-8(2)11-7-5-6-9(3)10(11)4/h5-7H,1H2,2-4H3", "smiles": "CC(=C)C1=CC=CC(C)=C1C"}, {"compound_id": 3247836, "pref_name": "IPROBENFOS", "inchikey": "FCOAHACKGGIURQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3", "smiles": "CC(C)OP(=O)(OC(C)C)SCc1ccccc1"}, {"compound_id": 3436422, "pref_name": "(R)-ETHYL 5-AMINO-4-(4-CYANOPHENYL)-2-METHYL-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "VYGAJVSROJLUQQ-IBGZPJMESA-N", "inchi": "InChI=1S/C23H23N3O3/c1-3-28-23(27)18-13(2)29-22-20(19(18)15-10-8-14(12-24)9-11-15)21(25)16-6-4-5-7-17(16)26-22/h8-11,19H,3-7H2,1-2H3,(H2,25,26)/t19-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4ccc(cc4)C#N"}, {"compound_id": 3123115, "pref_name": "CADISEGLIATIN", "inchikey": "HPGJSAAUJGAMLV-QAQDUYKDSA-N", "inchi": "InChI=1S/C21H33N3O4S2/c1-2-12-28-17-10-8-16(9-11-17)24(15-6-4-3-5-7-15)21(27)23-20-22-13-19(30-20)29-14-18(25)26/h13,15-17H,2-12,14H2,1H3,(H,25,26)(H,22,23,27)/t16-,17-", "smiles": "CCCO[C@H]1CC[C@H](N(C(=O)Nc2ncc(SCC(=O)O)s2)C2CCCCC2)CC1"}, {"compound_id": 3226677, "pref_name": "(PERFLUORODECYL)ETHYLENE", "inchikey": "UCHSAVGOZUCXHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3F21/c1-2-3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2H,1H2", "smiles": "C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)=C"}, {"compound_id": 3436000, "pref_name": "2-[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]-1,3-BENZOXAZOLE", "inchikey": "SUCZGRSGFMGTLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O/c1-2-6-14-13(5-1)18-16(21-14)20-11-9-19(10-12-20)15-7-3-4-8-17-15/h1-8H,9-12H2", "smiles": "C1CN(CCN1c2oc3ccccc3n2)c4ccccn4"}, {"compound_id": 3248722, "pref_name": "SODIUM ETHYLENE BIS DITHIOCARBAMATE", "inchikey": "WWGXHTXOZKVJDN-UHFFFAOYSA-M", "inchi": "InChI=1S/C5H11NS2.Na.3H2O/c1-3-6(4-2)5(7)8;;;;/h3-4H2,1-2H3,(H,7,8);;3*1H2/q;+1;;;/p-1", "smiles": "O.O.O.[Na+].CCN(CC)C([S-])=S"}, {"compound_id": 3194150, "pref_name": "VITAMIN_D2", "inchikey": "MECHNRXZTMCUDQ-PXQSPDBHSA-N", "inchi": "InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25+,26+,27+,28-/m1/s1", "smiles": "CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@H]2/C(=C/C=C3/C[C@H](CCC3=C)O)/CCC[C@]12C"}, {"compound_id": 3458315, "pref_name": "1-(2-HYDROXYETHOXY)-5-METHYL-6-(P-TOLYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "NWAABPJCKAKPMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4S/c1-9-3-5-11(6-4-9)21-13-10(2)12(18)15-14(19)16(13)20-8-7-17/h3-6,17H,7-8H2,1-2H3,(H,15,18,19)", "smiles": "CC1=C(Sc2ccc(C)cc2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3260834, "pref_name": "2-NAPHTHALENESULFONIC ACID, 5[(5-CHLORO-4-METHYL-2-SULFOPHENYL)AZO]-6-HYDROXY-, STRONTIUM SALT (1:1)", "inchikey": "UKKSBBBQODLGFA-UHFFFAOYSA-L", "inchi": "InChI=1S/C17H13ClN2O7S2.Sr/c1-9-6-16(29(25,26)27)14(8-13(9)18)19-20-17-12-4-3-11(28(22,23)24)7-10(12)2-5-15(17)21;/h2-8,19H,1H3,(H,22,23,24)(H,25,26,27);/q;+2/p-2", "smiles": "[Sr++].CC1=CC(=C(NN=C2C(=O)C=CC3=CC(=CC=C23)S([O-])(=O)=O)C=C1Cl)S([O-])(=O)=O"}, {"compound_id": 3216077, "pref_name": "1,2,3,5,6,7-HEXAHYDRODICYCLOPENTA(B,E)PYRIDINE", "inchikey": "WFEKFUDZCWEZQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N/c1-3-8-7-9-4-2-6-11(9)12-10(8)5-1/h7H,1-6H2", "smiles": "C1Cc2cc3c(CCC3)nc2C1"}, {"compound_id": 3433971, "pref_name": "4-(DIETHOXYPHOSPHORYLOXY)-N'-(2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZONIC(DIETHYL PHOSPHORIC)ANHYDRIDE", "inchikey": "VPAQUTVILARRMV-RWEWTDSWSA-N", "inchi": "InChI=1S/C23H29N3O9P2/c1-5-30-36(28,31-6-2)34-18-15-13-17(14-16-18)23(35-37(29,32-7-3)33-8-4)26-25-21-19-11-9-10-12-20(19)24-22(21)27/h9-16H,5-8H2,1-4H3,(H,24,25,27)/b26-23-", "smiles": "CCOP(=O)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\c3ccc(OP(=O)(OCC)OCC)cc3"}, {"compound_id": 3241236, "pref_name": "PROPANE, 1,1,1,3,3-PENTACHLORO-", "inchikey": "VVWFZKBKXPXGBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3Cl5/c4-2(5)1-3(6,7)8/h2H,1H2", "smiles": "ClC(Cl)CC(Cl)(Cl)Cl"}, {"compound_id": 3451305, "pref_name": "(3-(3-BROMOPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(4-PHENYLPIPERAZIN-1-YL)METHANETHIONE", "inchikey": "NCGLHSSBUBOQJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21BrN4S/c21-17-6-4-5-16(15-17)19-9-10-25(22-19)20(26)24-13-11-23(12-14-24)18-7-2-1-3-8-18/h1-8,15H,9-14H2", "smiles": "Brc1cccc(c1)C2=NN(CC2)C(=S)N3CCN(CC3)c4ccccc4"}, {"compound_id": 3438708, "pref_name": "3-CYCLOHEXYLMETHYL 5-ETHYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "CXCTTYCPQXWPFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28ClN3O4/c1-4-28-20(26)15-12(2)25-13(3)16(17(15)18-19(22)24-11-23-18)21(27)29-10-14-8-6-5-7-9-14/h11,14,17,25H,4-10H2,1-3H3,(H,23,24)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OCC3CCCCC3)C"}, {"compound_id": 3444097, "pref_name": "N-(3,4-DICHLOROPHENYL)-4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDRO PYRIMIDINE-5-CARBOXAMIDE", "inchikey": "GHOBITXPHSKDFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N3O2S/c1-9-15(17(25)22-11-5-6-13(19)14(20)8-11)16(23-18(26)21-9)10-3-2-4-12(24)7-10/h2-8,16,24H,1H3,(H,22,25)(H2,21,23,26)", "smiles": "CC1=C(C(NC(=S)N1)c2cccc(O)c2)C(=O)Nc3ccc(Cl)c(Cl)c3"}, {"compound_id": 3453567, "pref_name": "4-ACETAMIDO-N-(4-TERT-BUTYLBENZYL)-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "SOFGUPNONBMZLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N4O2/c1-12-16(21-13(2)24)17(23(6)22-12)18(25)20-11-14-7-9-15(10-8-14)19(3,4)5/h7-10H,11H2,1-6H3,(H,20,25)(H,21,24)", "smiles": "CC(=O)Nc1c(C)nn(C)c1C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3204330, "pref_name": "4-TERT-BUTYLCYCLOHEXYLMETHANOL", "inchikey": "GGWBQKOXLMPNMS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h9-10,12H,4-8H2,1-3H3", "smiles": "OCC1CCC(CC1)C(C)(C)C"}, {"compound_id": 3458609, "pref_name": "2-NITRO-6H-INDOLO[2,3-B]QUINOXALINE-5,11-DIIUM-5,11-BIS(OLATE)", "inchikey": "QPPGFHBXOBMEKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8N4O4/c19-16-12-7-8(18(21)22)5-6-11(12)17(20)14-13(16)9-3-1-2-4-10(9)15-14/h1-7,15H", "smiles": "[O-][N+](=O)c1ccc2c(c1)[n+]([O-])c3c4ccccc4[nH]c3[n+]2[O-]"}, {"compound_id": 3435954, "pref_name": "RAC-3-(BENZYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-PHENYL-6-((PHENYLTHIO)METHYL)PYRAN-2-ONE", "inchikey": "LOAYVQAOZDEYJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22O3S2/c26-22-16-25(20-12-6-2-7-13-20,18-30-21-14-8-3-9-15-21)28-24(27)23(22)29-17-19-10-4-1-5-11-19/h1-15,26H,16-18H2", "smiles": "OC1=C(SCc2ccccc2)C(=O)OC(CSc3ccccc3)(C1)c4ccccc4"}, {"compound_id": 3213251, "pref_name": "D-GLUCITOL, 1,3:2,4-BIS-O-[(4-METHYLPHENYL)METHYLENE]-", "inchikey": "LQAFKEDMOAMGAK-OVQJPPBNSA-N", "inchi": "InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)21-25-12-18-20(28-21)19(17(24)11-23)27-22(26-18)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3/t17-,18-,19+,20-,21+,22-/m1/s1", "smiles": "Cc1ccc(cc1)[C@H]2OC[C@@H]3[C@@H](O2)[C@@H](O[C@@H](O3)c4ccc(cc4)C)[C@@H](CO)O"}, {"compound_id": 3256295, "pref_name": "3,7-DIMETHYLOCT-6-EN-1-YN-3-YL ACETATE", "inchikey": "JNVHVDDAOGRVDT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h1,8H,7,9H2,2-5H3", "smiles": "O=C(OC(C#C)(C)CCC=C(C)C)C"}, {"compound_id": 3237026, "pref_name": "GEMAZOCINE", "inchikey": "AFZOCGNTFCGOEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3", "smiles": "CCC12CCN(CC3CC3)C(Cc4ccc(O)cc14)C2(C)C"}, {"compound_id": 3235585, "pref_name": "CALCIUM CYANIDE", "inchikey": "ZQULWKDLLXZZSP-UHFFFAOYSA-N", "inchi": "InChI=1/2CN.Ca/c2*1-2;/q2*-1;+2", "smiles": "[Ca+2].[C-]#N.[C-]#N"}, {"compound_id": 3445057, "pref_name": "4-METHOXY-N(3,3-DIETHYL-4,5-DIHYDRO-2-OXOFURAN-5-YL)ETHYLLBENZAMIDE", "inchikey": "HBAXPKMPVCLFBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO4/c1-4-18(5-2)12-15(23-17(18)21)10-11-19-16(20)13-6-8-14(22-3)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,20)", "smiles": "CCC1(CC)CC(CCNC(=O)c2ccc(OC)cc2)OC1=O"}, {"compound_id": 3429291, "pref_name": "PRODIGIOSIN", "inchikey": "SZXDNGVQRDTJSD-VBKFSLOCSA-N", "inchi": "InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21,23H,4-6,8H2,1-3H3/b16-12-", "smiles": "CCCCCC1=C\\C(=C\\c2[nH]c(cc2OC)c3ccc[nH]3)\\N=C1C"}, {"compound_id": 3239409, "pref_name": "2P-HYDROXYCHALCONE, 2P-HYDROXY-GLUCURONIDE", "inchikey": "IUCWBJDYFOIRIB-QLTJWYTESA-N", "inchi": "InChI=1S/C21H20O8/c22-14(11-10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h1-11,16-19,21,23-25H,(H,26,27)/b11-10+/t16-,17-,18+,19-,21+/m0/s1", "smiles": "c1ccc(cc1)/C=C/C(=O)c1ccccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3247369, "pref_name": "5-CYCLOHEXADECEN-1-ONE", "inchikey": "ABRIMXGLNHCLIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2", "smiles": "O=C1CCCCCCCCCCC=C/CCC1"}, {"compound_id": 3223292, "pref_name": "TRISODIUM 5-(ACETYLAMINO)-4-HYDROXY-3-[[4-METHOXY-3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "SBUCRPOEIUCKIJ-UHFFFAOYSA-K", "inchi": "InChI=1/C21H21N3O15S4.3Na/c1-11(25)22-15-10-14(41(29,30)31)7-12-8-18(42(32,33)34)20(21(26)19(12)15)24-23-13-3-4-16(38-2)17(9-13)40(27,28)6-5-39-43(35,36)37;;;/h3-4,7-10,26H,5-6H2,1-2H3,(H,22,25)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C(OC)C(=C3)S(=O)(=O)CCOS(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C"}, {"compound_id": 3228107, "pref_name": "4'-BROMO-3-CHLOROPROPIOPHENONE", "inchikey": "SYWQQEVHZPPLNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5-6H2", "smiles": "O=C(C1=CC=C(Br)C=C1)CCCl"}, {"compound_id": 3226590, "pref_name": "2-[2,4-BIS(TERT-PENTYL)PHENOXY]-N-(3,5-DICHLORO-4-ETHYL-2-HYDROXYPHENYL)BUTYRAMIDE", "inchikey": "LFDFDMAPABBGSE-UHFFFAOYSA-N", "inchi": "InChI=1/C28H39Cl2NO3/c1-9-18-20(29)16-21(25(32)24(18)30)31-26(33)22(10-2)34-23-14-13-17(27(5,6)11-3)15-19(23)28(7,8)12-4/h13-16,22,32H,9-12H2,1-8H3,(H,31,33)", "smiles": "O=C(NC1=CC(Cl)=C(C(Cl)=C1O)CC)C(OC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC)CC"}, {"compound_id": 3210100, "pref_name": "SODIUM CAPRYLOAM- PHOACETATE", "inchikey": "IGYYYMBAPCNKSD-UHFFFAOYSA-O", "inchi": "InChI=1S/C14H26N2O3.Na.H2O/c1-2-3-4-5-6-7-13-15-8-9-16(13,10-11-17)12-14(18)19;;/h17H,2-12H2,1H3;;1H2/q;+1;/p-1", "smiles": "[OH-].[Na+].CCCCCCCC1=NCC[N+]1(CCO)CC([O-])=O"}, {"compound_id": 3435945, "pref_name": "4-(4,6-DIMETHYL-3-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL)BENZENESULFONAMIDE", "inchikey": "HWIBTHJFQSMTAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4O2S/c1-13-12-14(2)22-20-18(13)19(15-6-4-3-5-7-15)23-24(20)16-8-10-17(11-9-16)27(21,25)26/h3-12H,1-2H3,(H2,21,25,26)", "smiles": "Cc1cc(C)c2c(nn(c3ccc(cc3)S(=O)(=O)N)c2n1)c4ccccc4"}, {"compound_id": 2127392, "pref_name": "MK-0736", "inchikey": "ORQZQBUNAMJFCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30F3N3O2S/c1-3-32(30,31)16-6-9-21-10-13-22(14-11-21,15-12-21)20-28-27-19(29(20)2)17-7-4-5-8-18(17)23(24,25)26/h4-5,7-8H,3,6,9-16H2,1-2H3", "smiles": "CCS(=O)(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2"}, {"compound_id": 3211187, "pref_name": "PROPYL HEPTANOATE", "inchikey": "UWZVPQKWYFZLLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3", "smiles": "CCCCCCC(=O)OCCC"}, {"compound_id": 3442059, "pref_name": "1-BENZYL-3-(HYDROXY(PHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "ZTGFNFOAHZRHNW-MSUUIHNZSA-N", "inchi": "InChI=1S/C18H15NO3/c20-15-12-19(11-13-7-3-1-4-8-13)18(22)16(15)17(21)14-9-5-2-6-10-14/h1-10,21H,11-12H2/b17-16-", "smiles": "O\\C(=C/1\\C(=O)CN(Cc2ccccc2)C1=O)\\c3ccccc3"}, {"compound_id": 2124594, "pref_name": "MEROPENEM", "inchikey": "DMJNNHOOLUXYBV-PQTSNVLCSA-N", "inchi": "InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12"}, {"compound_id": 3239196, "pref_name": "9-OCTADECENOIC ACID (9Z)-, (METHYLSTANNYLIDYNE)TRIS(THIO-2,1-ETHANEDIYL) ESTER", "inchikey": "ORBWXKGSLBJLGS-UHFFFAOYSA-K", "inchi": "InChI=1S/3C20H38O2S.CH3.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;/h3*9-10,23H,2-8,11-19H2,1H3;1H3;/q;;;;+3/p-3", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCCCCCC=CCCCCCCCC)SCCOC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3217827, "pref_name": "1,4-BIS(ETHYLAMINO)ANTHRACENE-9,10-DIONE", "inchikey": "JUUJTYPMICHIEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O2/c1-3-19-13-9-10-14(20-4-2)16-15(13)17(21)11-7-5-6-8-12(11)18(16)22/h5-10,19-20H,3-4H2,1-2H3", "smiles": "CCNc1ccc(NCC)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3204865, "pref_name": "O-CHLOROTOLUENE-A-THIOL", "inchikey": "WWFIIZLHSNBNTC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2", "smiles": "ClC=1C=CC=CC1CS"}, {"compound_id": 3457126, "pref_name": "4-CHLORO-3-ETHYL-N-(4-(4-(ISOPROPYLTHIO)PHENOXY)BENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UGXAKOXPWBUELZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26ClN3O2S/c1-5-20-21(24)22(27(4)26-20)23(28)25-14-16-6-8-17(9-7-16)29-18-10-12-19(13-11-18)30-15(2)3/h6-13,15H,5,14H2,1-4H3,(H,25,28)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(SC(C)C)cc3)cc2)c1Cl"}, {"compound_id": 3193749, "pref_name": "2-MORPHOLINOETHYL METHACRYLATE", "inchikey": "MNZNJOQNLFEAKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO3/c1-9(2)10(12)14-8-5-11-3-6-13-7-4-11/h1,3-8H2,2H3", "smiles": "CC(=C)C(=O)OCCN1CCOCC1"}, {"compound_id": 3455541, "pref_name": "6-METHYL-3-(3-(TRIFLUOROMETHYL)PHENOXY)-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "HGLKLKVHIDVJLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12F6N2O/c1-11-8-16(12-4-2-5-13(9-12)18(20,21)22)17(27-26-11)28-15-7-3-6-14(10-15)19(23,24)25/h2-10H,1H3", "smiles": "Cc1cc(c(Oc2cccc(c2)C(F)(F)F)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3450111, "pref_name": "1-PHENOXY-4-(3-(PROP-2-YNYLOXY)PROPOXY)BENZENE", "inchikey": "CTHBAHNIRMLDDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18O3/c1-2-13-19-14-6-15-20-16-9-11-18(12-10-16)21-17-7-4-3-5-8-17/h1,3-5,7-12H,6,13-15H2", "smiles": "C#CCOCCCOc1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3227823, "pref_name": ".BETA.-ALANINE, N,N-BIS(CARBOXYMETHYL)-", "inchikey": "UWRBFYBQPCJRRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)", "smiles": "OC(=O)CCN(CC(O)=O)CC(O)=O"}, {"compound_id": 3244019, "pref_name": "C13, 6 EO CARBOXYMETHYLATED ACID", "inchikey": "VGWVJEFGGPSRLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-28-14-15-29-16-17-30-18-19-31-20-21-32-22-23-33-24-25(26)27/h2-24H2,1H3,(H,26,27)", "smiles": "O=C(O)COCCOCCOCCOCCOCCOCCCCCCCCCCCCC"}, {"compound_id": 3232385, "pref_name": "3-(DIISOBUTYLAMINO)PROPANE-1,2-DIOL", "inchikey": "VWIHYVNDFNINKK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H25NO2/c1-9(2)5-12(6-10(3)4)7-11(14)8-13/h9-11,13-14H,5-8H2,1-4H3", "smiles": "OCC(O)CN(CC(C)C)CC(C)C"}, {"compound_id": 3248108, "pref_name": "2-(4-PYRIDYLAMINO)BENZOIC ACID", "inchikey": "MJHIUTGYCYFAQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O2/c15-12(16)10-3-1-2-4-11(10)14-9-5-7-13-8-6-9/h1-8H,(H,13,14)(H,15,16)", "smiles": "OC(=O)c1c(Nc2ccncc2)cccc1"}, {"compound_id": 2125775, "pref_name": "AMITRIPTYLINOXIDE", "inchikey": "ZPMKQFOGINQDAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3", "smiles": "C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21"}, {"compound_id": 3202130, "pref_name": "3-METHYL-1-PHENYL-1H-PYRAZOL-5-AMINE", "inchikey": "FMKMKBLHMONXJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3", "smiles": "Cc1nn(c(N)c1)c1ccccc1"}, {"compound_id": 3195255, "pref_name": "3-DEOXYGLYCERO-GALACTO-NONULOSONIC ACID", "inchikey": "FQHUAUMYHAJTDH-GRCPKETISA-N", "inchi": "InChI=1S/C9H16O9/c10-2-5(13)7(15)8(16)6(14)3(11)1-4(12)9(17)18/h3,5-8,10-11,13-16H,1-2H2,(H,17,18)/t3-,5+,6+,7+,8+/m0/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CC(=O)C(O)=O"}, {"compound_id": 3445932, "pref_name": "(4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL)(1-(3,4,5-TRIMETHOXYBENZOYL)PIPERIDIN-3-YL)METHANONE HYDROCHLORIDE", "inchikey": "CCYHMLHBVAAQML-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31N5O5.ClH/c1-32-19-14-18(15-20(33-2)21(19)34-3)23(31)29-9-4-6-17(16-29)22(30)27-10-12-28(13-11-27)24-25-7-5-8-26-24;/h5,7-8,14-15,17H,4,6,9-13,16H2,1-3H3;1H", "smiles": "Cl.COc1cc(cc(OC)c1OC)C(=O)N2CCCC(C2)C(=O)N3CCN(CC3)c4ncccn4"}, {"compound_id": 3440328, "pref_name": "(E)-METHYL 2-(2-((3-(1-ACETYL-5-(BENZO[D][1,3]DIOXOL-5-YL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "HHWQGTAFYDWSFX-KOEQRZSOSA-N", "inchi": "InChI=1S/C30H28N2O7/c1-19(33)32-27(21-11-12-28-29(14-21)39-18-38-28)15-26(31-32)20-8-6-9-23(13-20)37-16-22-7-4-5-10-24(22)25(17-35-2)30(34)36-3/h4-14,17,27H,15-16,18H2,1-3H3/b25-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C3=NN(C(C3)c4ccc5OCOc5c4)C(=O)C"}, {"compound_id": 3427311, "pref_name": "M-TRIFLUOROMETHYL-6-BENZYLTHIOINOSINE ", "inchikey": "ZMHWWLNGSXCFPD-LSCFUAHRSA-N", "inchi": "InChI=1S/C18H17F3N4O4S/c19-18(20,21)10-3-1-2-9(4-10)6-30-16-12-15(22-7-23-16)25(8-24-12)17-14(28)13(27)11(5-26)29-17/h1-4,7-8,11,13-14,17,26-28H,5-6H2/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4cccc(c4)C(F)(F)F)ncnc23"}, {"compound_id": 3257207, "pref_name": "2-CHLOROETHYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATE", "inchikey": "HFLGCPOPFWAWDG-UHFFFAOYSA-N", "inchi": "InChI=1/C18H19ClN2O6/c1-10-14(17(22)26-3)16(12-5-4-6-13(9-12)21(24)25)15(11(2)20-10)18(23)27-8-7-19/h4-6,9,16,20H,7-8H2,1-3H3", "smiles": "O=C(OC)C1=C(NC(=C(C(=O)OCCCl)C1C=2C=CC=C(C2)[N+](=O)[O-])C)C"}, {"compound_id": 3432606, "pref_name": "2-(3-CHLOROPHENYL)-5-(3-(2,6-DICHLOROPHENYL)-5-METHYL-4,5-DIHYDROISOXAZOL-5-YL)-1,3,4-OXADIAZOLE ", "inchikey": "GURMMJJMXWHBRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl3N3O2/c1-18(9-14(24-26-18)15-12(20)6-3-7-13(15)21)17-23-22-16(25-17)10-4-2-5-11(19)8-10/h2-8H,9H2,1H3", "smiles": "CC1(CC(=NO1)c2c(Cl)cccc2Cl)c3oc(nn3)c4cccc(Cl)c4"}, {"compound_id": 3234418, "pref_name": "(3R,10S)-HEPTADECA-1,8-DIENE-4,6-DIYNE-3,10-DIOL", "inchikey": "DSVMWGREWREVQQ-SJORKVTESA-N", "inchi": "InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/t16-,17+/m1/s1", "smiles": "CCCCCCC[C@H](O)C=CC#CC#C[C@H](O)C=C"}, {"compound_id": 3249836, "pref_name": "2-MERCAPTOBENZOTHIAZOLE", "inchikey": "YXIWHUQXZSMYRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)", "smiles": "S=C2Sc1ccccc1N2"}, {"compound_id": 3451396, "pref_name": "2-(6-METHOXYNAPHTHALEN-2-YL)-N-((5-THIOXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)METHYL)PROPANAMIDE", "inchikey": "NMPCAGTZPTZFIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O2S/c1-10(16(22)18-9-15-19-17(24)21-20-15)11-3-4-13-8-14(23-2)6-5-12(13)7-11/h3-8,10H,9H2,1-2H3,(H,18,22)(H2,19,20,21,24)", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)NCC3=NNC(=S)N3"}, {"compound_id": 3441292, "pref_name": "BIS(DIETHOXYPHOSPHORYL)N1,N4-BIS[BENZYLIDENEAMINO]PIPERAZINE-1,4-DICARBOXIMIDOTHIOATE", "inchikey": "WTQWIADFIILEBW-JKOZQQTKSA-N", "inchi": "InChI=1S/C28H40N6O6P2S2/c1-5-37-41(35,38-6-2)43-27(31-29-23-25-15-11-9-12-16-25)33-19-21-34(22-20-33)28(44-42(36,39-7-3)40-8-4)32-30-24-26-17-13-10-14-18-26/h9-18,23-24H,5-8,19-22H2,1-4H3/b29-23+,30-24+,31-27+,32-28+", "smiles": "CCOP(=O)(OCC)S\\C(=N\\N=C\\c1ccccc1)\\N2CCN(CC2)\\C(=N/N=C/c3ccccc3)\\SP(=O)(OCC)OCC"}, {"compound_id": 3243013, "pref_name": "MANGANESE(II) CHLORIDE TETRAHYDRATE", "inchikey": "CNFDGXZLMLFIJV-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Mn.4H2O/h2*1H;;4*1H2/q;;+2;;;;/p-2", "smiles": "O.O.O.O.Cl[Mn]Cl"}, {"compound_id": 3202971, "pref_name": "DIPOTASSIUM PENTACALCIUM TETRAHYDROGEN BIS[N,N'-[(3',6'-DIHYDROXY-3-OXOSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-4',5'-DIYL)BIS(METHYLENE)]BIS[N-(CARBOXYLATOMETHYL)AMINOACETATE]]", "inchikey": "KPUIOAAOQUWUNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N2O13/c33-21-7-5-19-27(16(21)9-31(11-23(35)36)12-24(37)38)44-28-17(10-32(13-25(39)40)14-26(41)42)22(34)8-6-20(28)30(19)18-4-2-1-3-15(18)29(43)45-30/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)", "smiles": "[K].[K].[Ca].[Ca].[Ca].[Ca].[Ca].OC(=O)CN(CC(O)=O)Cc1c(O)ccc2c1Oc3c(CN(CC(O)=O)CC(O)=O)c(O)ccc3C24OC(=O)c5ccccc45.OC(=O)CN(CC(O)=O)Cc6c(O)ccc7c6Oc8c(CN(CC(O)=O)CC(O)=O)c(O)ccc8C79OC(=O)c%10ccccc9%10"}, {"compound_id": 3251517, "pref_name": "NITRIC ACID, COPPER(2+) SALT (2:1)", "inchikey": "XTVVROIMIGLXTD-UHFFFAOYSA-N", "inchi": "InChI=1S/Cu.2NO3/c;2*2-1(3)4/q+2;2*-1", "smiles": "[Cu++].[O-][N+]([O-])=O.[O-][N+]([O-])=O"}, {"compound_id": 3232377, "pref_name": "AMINES, TALLOW, 8+7 EO (R=H)", "inchikey": "BZJZSXVWIKCCLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H63NO15/c32-3-7-36-11-15-40-19-23-44-27-25-42-21-17-38-13-9-34-5-1-31-2-6-35-10-14-39-18-22-43-26-29-46-30-28-45-24-20-41-16-12-37-8-4-33/h31-33H,1-30H2", "smiles": "OCCOCCOCCOCCOCCOCCOCCNCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3242564, "pref_name": "DISODIUM 1-(3-AMINOPHENYL)-4-[[3-[[3-[[1-(3-AMINOPHENYL)-3-CARBOXYLATO-4,5-DIHYDRO-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZOYL]AMINO]PHENYL]AZO]-4,5-DIHYDRO-5-OXO-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "IXTYODUPZPZKHN-UHFFFAOYSA-L", "inchi": "InChI=1/C33H25N11O7.2Na/c34-18-6-2-11-23(14-18)43-30(46)25(27(41-43)32(48)49)39-37-21-9-1-5-17(13-21)29(45)36-20-8-4-10-22(16-20)38-40-26-28(33(50)51)42-44(31(26)47)24-12-3-7-19(35)15-24;;/h1-16,25-26H,34-35H2,(H,36,45)(H,48,49)(H,50,51);;/q;2*+1/p-2", "smiles": "Nc1cccc(c1)N2N=C(C(N=Nc3cccc(NC(=O)c4cccc(c4)N=NC5C(=O)N(N=C5C(=O)O[Na])c6cccc(N)c6)c3)C2=O)C(=O)O[Na]"}, {"compound_id": 3452580, "pref_name": "7-(1-ALLYL-6-CHLORO-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-10,10-DIMETHYL-9,11-DIHYDROBENZOPYRANO[3,2-C]CHROMENE-6,8(7H)-DIONE", "inchikey": "ZKBHKQMZKMHHFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24ClNO5/c1-4-11-32-20-10-9-17(31)12-16(20)13-19(28(32)34)24-25-21(33)14-30(2,3)15-23(25)36-27-18-7-5-6-8-22(18)37-29(35)26(24)27/h4-10,12-13,24H,1,11,14-15H2,2-3H3", "smiles": "CC1(C)CC(=O)C2=C(C1)OC3=C(C2C4=Cc5cc(Cl)ccc5N(CC=C)C4=O)C(=O)Oc6ccccc36"}, {"compound_id": 3243372, "pref_name": "PHTHALOCYANINEMONOSULFONIC ACID COBALT(II) COMPLEX", "inchikey": "SYCJYZYJLXUTOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H18N8O3S/c41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32/h1-15H,(H,41,42,43)(H2,33,34,35,36,37,38,39,40)", "smiles": "[Co++].OS(=O)(=O)C1=CC=C2C3=NC(=N/C4=C5C=CC=CC5=C([N-]4)N=C4/N=C(/N=C5[N-]/C(=N3)C3=CC=CC=C53)C3=CC=CC=C43)C2=C1"}, {"compound_id": 3449943, "pref_name": "ETHYL 4-((2,2-DIMETHYL-2H-CHROMEN-7-YL)METHOXY)BENZOATE", "inchikey": "SFNJZUYRCQGTHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O4/c1-4-23-20(22)17-7-9-18(10-8-17)24-14-15-5-6-16-11-12-21(2,3)25-19(16)13-15/h5-13H,4,14H2,1-3H3", "smiles": "CCOC(=O)c1ccc(OCc2ccc3C=CC(C)(C)Oc3c2)cc1"}, {"compound_id": 3254701, "pref_name": "1-ETHOXY-1,3-DIMETHOXYOCTANE", "inchikey": "RRIRPAZDEZXYKM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O3/c1-5-7-8-9-11(13-3)10-12(14-4)15-6-2/h11-12H,5-10H2,1-4H3", "smiles": "O(C)C(OCC)CC(OC)CCCCC"}, {"compound_id": 3200684, "pref_name": "ALCOHOLS, C13-18, ETHOXYLATED", "inchikey": "IRAMPKSROUGMJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-4-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCOCC"}, {"compound_id": 3440871, "pref_name": "3-NITRO-PHTHALIC ACID 2-{(5S,5AR,8AR,9R)-9-[3,5-DIMETHOXY-4-(2-METHOXYCARBONYL-BENZOYLOXY)-PHENYL]-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL}ESTER 1-METHYL ESTER", "inchikey": "IHKABDGNAPKJPY-HINWSCFFSA-N", "inchi": "InChI=1S/C39H31NO16/c1-48-28-12-18(13-29(49-2)34(28)56-37(43)20-9-6-5-8-19(20)35(41)50-3)30-22-14-26-27(54-17-53-26)15-23(22)33(24-16-52-38(44)32(24)30)55-39(45)31-21(36(42)51-4)10-7-11-25(31)40(46)47/h5-15,24,30,32-33H,16-17H2,1-4H3/t24-,30+,32-,33+/m0/s1", "smiles": "COC(=O)c1ccccc1C(=O)Oc2c(OC)cc(cc2OC)[C@H]3[C@@H]4[C@H](COC4=O)[C@H](OC(=O)c5c(cccc5[N+](=O)[O-])C(=O)OC)c6cc7OCOc7cc36"}, {"compound_id": 3443915, "pref_name": "4-METHYL-8,9,10,11-TETRAHYDRO-6H-CHROMENO[4,3-B]QUINOLIN-6-ONE", "inchikey": "GNPYMAZZTKOIAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO2/c1-10-5-4-7-12-15-13(17(19)20-16(10)12)9-11-6-2-3-8-14(11)18-15/h4-5,7,9H,2-3,6,8H2,1H3", "smiles": "Cc1cccc2c1OC(=O)c3cc4CCCCc4nc23"}, {"compound_id": 3450481, "pref_name": "4,10-DIMETHYL-2,8-DINITRO-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "AJUXJHSSWXTVPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O4/c1-10-3-14(20(22)23)5-12-7-19-9-18(16(10)12)8-13-6-15(21(24)25)4-11(2)17(13)19/h3-6H,7-9H2,1-2H3", "smiles": "Cc1cc(cc2CN3CN(Cc4cc(cc(C)c34)[N+](=O)[O-])c12)[N+](=O)[O-]"}, {"compound_id": 3215227, "pref_name": "1,2,3,4-TETRABROMO-5-(3,4-DIBROMOPHENOXY)BENZENE (BDE 156)", "inchikey": "JSDPCMJWYRDQEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6O/c13-6-2-1-5(3-7(6)14)19-9-4-8(15)10(16)12(18)11(9)17/h1-4H", "smiles": "BrC1=C(Br)C=C(OC2=CC(Br)=C(Br)C(Br)=C2Br)C=C1"}, {"compound_id": 3428820, "pref_name": "12-{2-[1-(3-INDOL-1-YL-PROPYL)-1H-INDOL-3-YL]-ACETYLAMINO}-DODECANOIC ACID ", "inchikey": "AQFXCYMOONYBKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H43N3O3/c37-32(34-21-13-7-5-3-1-2-4-6-8-19-33(38)39)25-28-26-36(31-18-12-10-16-29(28)31)23-14-22-35-24-20-27-15-9-11-17-30(27)35/h9-12,15-18,20,24,26H,1-8,13-14,19,21-23,25H2,(H,34,37)(H,38,39)", "smiles": "OC(=O)CCCCCCCCCCCNC(=O)Cc1cn(CCCn2ccc3ccccc23)c4ccccc14"}, {"compound_id": 3427745, "pref_name": "5-BUTYL-2-ISOBUTYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "JNZPWRFNTXNWAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N7O/c1-4-5-10-22-27-31(15-17(2)3)24(32)30(22)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)23-25-28-29-26-23/h6-9,11-14,17H,4-5,10,15-16H2,1-3H3,(H,25,26,28,29)", "smiles": "CCCCC1=NN(CC(C)C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3233584, "pref_name": "C14 ALCOHOL, 7 EO, 3 PO", "inchikey": "KHUHSALULFCBRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H76O11/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-45-32-35(2)47-34-37(4)48-33-36(3)46-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-17-38/h35-38H,5-34H2,1-4H3", "smiles": "CCCCCCCCCCCCCCOCC(OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3219261, "pref_name": "[MDHA-GSH7]MC-LR", "inchikey": "VLOIKSDQZCUMEK-XUMORHROSA-N", "inchi": "InChI=1S/C59H91N13O18S/c1-30(2)24-41-54(82)71-48(58(88)89)34(6)50(78)68-39(16-13-23-63-59(61)62)53(81)67-38(19-17-31(3)25-32(4)44(90-9)26-36-14-11-10-12-15-36)33(5)49(77)69-40(57(86)87)20-22-46(74)72(8)43(55(83)65-35(7)51(79)70-41)29-91-28-42(52(80)64-27-47(75)76)66-45(73)21-18-37(60)56(84)85/h10-12,14-15,17,19,25,30,32-35,37-44,48H,13,16,18,20-24,26-29,60H2,1-9H3,(H,64,80)(H,65,83)(H,66,73)(H,67,81)(H,68,78)(H,69,77)(H,70,79)(H,71,82)(H,75,76)(H,84,85)(H,86,87)(H,88,89)(H4,61,62,63)/b19-17+,31-25+/t32-,33-,34-,35+,37-,38-,39-,40+,41-,42-,43?,44-,48+/m0/s1", "smiles": "O=C(N(C1([H])CSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@H](N)C(O)=O)=O)C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](NC([C@@H](C)NC1=O)=O)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3210657, "pref_name": "BENZOIC ACID, 2-HYDROXY-, 2-(2-HYDROXYPROPOXY)-1-METHYLETHYL ESTER", "inchikey": "NWGAAWUUGRXXSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O5/c1-9(14)7-17-8-10(2)18-13(16)11-5-3-4-6-12(11)15/h3-6,9-10,14-15H,7-8H2,1-2H3", "smiles": "CC(O)COCC(C)OC(=O)c1ccccc1O"}, {"compound_id": 3450223, "pref_name": "RAC-2-METHOXY-N-METHYL-2-(2-PHENOXYPHENYL)ACETAMIDE", "inchikey": "DYLNOTAAQDKCER-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO3/c1-17-16(18)15(19-2)13-10-6-7-11-14(13)20-12-8-4-3-5-9-12/h3-11,15H,1-2H3,(H,17,18)", "smiles": "CNC(=O)C(OC)c1ccccc1Oc2ccccc2"}, {"compound_id": 3443110, "pref_name": "2-[N-(4-METHOXYBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(2,3-DICHLOROPIPERAZINE-1-YL)METHANONE", "inchikey": "SJIPKINHJZZTGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2N5O2S/c1-27-11-5-2-6-12-13(11)23-18(28-12)24-16-10(4-3-7-22-16)17(26)25-9-8-21-14(19)15(25)20/h2-7,14-15,21H,8-9H2,1H3,(H,22,23,24)", "smiles": "COc1cccc2sc(Nc3ncccc3C(=O)N4CCNC(Cl)C4Cl)nc12"}, {"compound_id": 3253710, "pref_name": "KOJIC ACID", "inchikey": "BEJNERDRQOWKJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2", "smiles": "OCC1=CC(=O)C(=CO1)O"}, {"compound_id": 3234349, "pref_name": "3,3-DIPHENYLACRYLALDEHYDE", "inchikey": "MWAFWBDWAWZJGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H", "smiles": "O=CC=C(c1ccccc1)c1ccccc1"}, {"compound_id": 3221388, "pref_name": "1,2,4-TRICHLOROBUT-2-ENE", "inchikey": "SXCATGXBSQWDDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5Cl3/c5-2-1-4(7)3-6/h1H,2-3H2", "smiles": "ClC(=CCCl)CCl"}, {"compound_id": 3207842, "pref_name": "1-(3,4-XYLYL)PIPERAZINE", "inchikey": "SFLNVAVCCYTHCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2/c1-10-3-4-12(9-11(10)2)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3", "smiles": "Cc1c(C)cc(cc1)N1CC[NH2+]CC1"}, {"compound_id": 3211335, "pref_name": "2(OR 3)-CARBOXY-4-HEXYLCYCLOHEXANEOCTANOIC ACID", "inchikey": "WYMULJWSHAGNEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H38O4/c1-2-3-4-8-14-18(19(21(24)25)16-20(22)23)15-10-9-13-17-11-6-5-7-12-17/h17-19H,2-16H2,1H3,(H,22,23)(H,24,25)", "smiles": "CCCCCCC(CCCCC1CCCCC1)C(CC(O)=O)C(O)=O"}, {"compound_id": 3222586, "pref_name": "1,9-DECADIENE", "inchikey": "NLDGJRWPPOSWLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-10H2", "smiles": "C=CCCCCCCC=C"}, {"compound_id": 3235880, "pref_name": "VINCLOZOLIN", "inchikey": "FSCWZHGZWWDELK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3", "smiles": "O=C2OC(C(=O)N2c1cc(Cl)cc(Cl)c1)(C=C)C"}, {"compound_id": 3436224, "pref_name": "METHYL 6-OXO-2,4-DITHIOXO-2,4,6,7-TETRAHYDROTHIAZOLO[3,2-C][1,3,5]THIADIAZINE-7-CARBODITHIOATE", "inchikey": "FTZHLCJDZZNMIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2OS6/c1-14-4(11)2-3(10)9-5(15-2)8-6(12)16-7(9)13/h2H,1H3", "smiles": "CSC(=S)C1SC2=NC(=S)SC(=S)N2C1=O"}, {"compound_id": 3209305, "pref_name": "ETHYL 4-HYDROXY-7-TRIFLUOROMETHYL-3-QUINOLINECARBOXYLATE", "inchikey": "YHUWNMJUAZJACG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F3NO3/c1-2-20-12(19)9-6-17-10-5-7(13(14,15)16)3-4-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)", "smiles": "CCOC(=O)c1c[nH]c2c(ccc(c2)C(F)(F)F)c1=O"}, {"compound_id": 3242513, "pref_name": "8-QUINOLINAMINE, 5,6-DIMETHYL-", "inchikey": "PCFUCAPVUDEZAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2/c1-7-6-10(12)11-9(8(7)2)4-3-5-13-11/h3-6H,12H2,1-2H3", "smiles": "Cc1c(C)c2cccnc2c(N)c1"}, {"compound_id": 3220856, "pref_name": "1-PROPANESULFONIC ACID, 3,3'-DITHIOBIS-", "inchikey": "LMPMFQXUJXPWSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O6S4/c7-15(8,9)5-1-3-13-14-4-2-6-16(10,11)12/h1-6H2,(H,7,8,9)(H,10,11,12)", "smiles": "OS(=O)(=O)CCCSSCCCS(=O)(=O)O"}, {"compound_id": 3214228, "pref_name": "PROPANOIC ACID, 3-CHLORO-, 4-CHLOROBUTYL ESTER", "inchikey": "GEXJJRFMEPZBNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12Cl2O2/c8-4-1-2-6-11-7(10)3-5-9/h1-6H2", "smiles": "ClCCCCOC(=O)CCCl"}, {"compound_id": 3459388, "pref_name": "4-(5-METHYL-6A,10A-DIHYDRO-5H-INDOLO[2,3-B]QUINOLIN-11-YL)MORPHOLINE", "inchikey": "PVWHKOLLFFTOPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O/c1-22-17-9-5-3-7-15(17)19(23-10-12-24-13-11-23)18-14-6-2-4-8-16(14)21-20(18)22/h2-9,14,16H,10-13H2,1H3", "smiles": "CN1C2=NC3C=CC=CC3C2=C(N4CCOCC4)c5ccccc15"}, {"compound_id": 3203544, "pref_name": "METHYL 2-AMINO-5-FLUOROBENZOATE", "inchikey": "PUDDYSBKCDKATP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8FNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3", "smiles": "COC(=O)c1cc(F)ccc1N"}, {"compound_id": 3427597, "pref_name": "N-[(S)-2-(3-CHLORO-PHENYL)-4-(4-PHENYL-PIPERAZIN-1-YL)-BUTYL]-N-METHYL-BENZENESULFONAMIDE ", "inchikey": "XUUJYYZQRHZSHJ-XMMPIXPASA-N", "inchi": "InChI=1S/C27H32ClN3O2S/c1-29(34(32,33)27-13-6-3-7-14-27)22-24(23-9-8-10-25(28)21-23)15-16-30-17-19-31(20-18-30)26-11-4-2-5-12-26/h2-14,21,24H,15-20,22H2,1H3/t24-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCN(CC1)c2ccccc2)c3cccc(Cl)c3)S(=O)(=O)c4ccccc4"}, {"compound_id": 2318628, "pref_name": "DIAMTHAZOLE DIHYDROCHLORIDE", "inchikey": "FZNXAQMQVKBXDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N3OS.2ClH/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4;;/h7-8,11H,5-6,9-10H2,1-4H3;2*1H", "smiles": "CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1.Cl.Cl"}, {"compound_id": 3457931, "pref_name": "2-(4-METHYL-3-OXO-2-(4-OXO-4H-PYRIDO[2,3,4-KL]ACRIDIN-6-YL)HEX-4-ENYLAMINO)ACETIC ACID", "inchikey": "CVFBKVWJSBFNFQ-QLKAYGNNSA-N", "inchi": "InChI=1S/C24H21N3O4/c1-3-13(2)24(31)17(11-25-12-20(29)30)16-10-19(28)23-21-15(8-9-26-23)14-6-4-5-7-18(14)27-22(16)21/h3-10,17,25H,11-12H2,1-2H3,(H,29,30)/b13-3+", "smiles": "C\\C=C(/C)\\C(=O)C(CNCC(=O)O)C1=CC(=O)c2nccc3c4ccccc4nc1c23"}, {"compound_id": 3212875, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL", "inchikey": "ILLKMACMBHTSHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O15/c29-1-3-31-5-7-33-9-11-35-13-15-37-17-19-39-21-23-41-25-27-43-28-26-42-24-22-40-20-18-38-16-14-36-12-10-34-8-6-32-4-2-30/h29-30H,1-28H2", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 2319670, "pref_name": "DELPARANTAG", "inchikey": "PWFIFNGOPQUNIT-ITMZJIMRSA-N", "inchi": "InChI=1S/C56H79N13O12/c1-78-45-21-17-33(29-37(45)49(62)70)64-54(75)42(14-6-10-26-58)67-51(72)39-31-35(19-23-47(39)80-3)66-56(77)44(16-8-12-28-60)69-52(73)40-32-36(20-24-48(40)81-4)65-55(76)43(15-7-11-27-59)68-50(71)38-30-34(18-22-46(38)79-2)63-53(74)41(61)13-5-9-25-57/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)(H,68,71)(H,69,73)/t41-,42-,43-,44-/m0/s1", "smiles": "COc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCN)NC(=O)c4cc(NC(=O)[C@@H](N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O"}, {"compound_id": 3201518, "pref_name": "4-[(DIPHENYLHYDRAZINYLIDENE)METHYL]-N,N-DIETHYLANILINE", "inchikey": "YGBCLRRWZQSURU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3/c1-3-25(4-2)21-17-15-20(16-18-21)19-24-26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-19H,3-4H2,1-2H3/b24-19+", "smiles": "CCN(CC)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1"}, {"compound_id": 3430848, "pref_name": "QUASSIN", "inchikey": "IOSXSVZRTUWBHC-LBTVDEKVSA-N", "inchi": "InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1", "smiles": "COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O)C"}, {"compound_id": 3427833, "pref_name": "3-(2-HYDROXYMETHYL-PIPERIDIN-1-YL)-N-{7-[3-(2-HYDROXYMETHYL-PIPERIDIN-1-YL)-PROPIONYLAMINO]-9-OXO-9H-FLUOREN-2-YL}-PROPIONAMIDE ", "inchikey": "BNVMSUQCMMPETM-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H40N4O5/c36-19-23-5-1-3-13-34(23)15-11-29(38)32-21-7-9-25-26-10-8-22(18-28(26)31(40)27(25)17-21)33-30(39)12-16-35-14-4-2-6-24(35)20-37/h7-10,17-18,23-24,36-37H,1-6,11-16,19-20H2,(H,32,38)(H,33,39)", "smiles": "OCC1CCCCN1CCC(=O)Nc2ccc3c(c2)C(=O)c4cc(NC(=O)CCN5CCCCC5CO)ccc34"}, {"compound_id": 3450773, "pref_name": "5-METHOXY-2-ISOPROPENYL-2,3-DIHYDROBENZOFURAN", "inchikey": "RLEMHVSHCXXJDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O2/c1-8(2)12-7-9-6-10(13-3)4-5-11(9)14-12/h4-6,12H,1,7H2,2-3H3", "smiles": "COc1ccc2OC(Cc2c1)C(=C)C"}, {"compound_id": 3437128, "pref_name": "3-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(4-METHOXYPHENYL)PROPANAMIDE", "inchikey": "CCQXPRLXWBGZPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N6O3S/c1-27-14-8-6-13(7-9-14)20-17(26)10-11-29-19-23-22-18(28-19)12-25-16-5-3-2-4-15(16)21-24-25/h2-9H,10-12H2,1H3,(H,20,26)", "smiles": "COc1ccc(NC(=O)CCSc2oc(Cn3nnc4ccccc34)nn2)cc1"}, {"compound_id": 3245522, "pref_name": "2-METHYLTETRAHYDROFURAN-2-CARBONITRILE", "inchikey": "ANKPAVMLGPOZOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9NO/c1-6(5-7)3-2-4-8-6/h2-4H2,1H3", "smiles": "N#CC1(OCCC1)C"}, {"compound_id": 3259106, "pref_name": "ORIGEN", "inchikey": "WZSDNEJJUSYNSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO4/c1-20-14-11-13(12-15(21-2)16(14)22-3)17(19)18-9-7-5-4-6-8-10-18/h11-12H,4-10H2,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)C(=O)N2CCCCCCC2"}, {"compound_id": 3261862, "pref_name": "C.I. PIGMENT YELLOW 188", "inchikey": "MKRODNLHLSBLDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H30Cl2N6O4/c1-19-10-13-28(20(2)16-19)38-34(46)32(22(4)44)42-40-30-15-12-24(18-27(30)36)23-11-14-29(26(35)17-23)39-41-31(21(3)43)33(45)37-25-8-6-5-7-9-25/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)", "smiles": "CC(=O)C(N=NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(C=C1)N=NC(C(C)=O)C(=O)NC1=C(C)C=C(C)C=C1)C(=O)NC1=CC=CC=C1"}, {"compound_id": 3448205, "pref_name": "2,2-DICHLORO-N-(1-(5-CHLOROTHIOPHEN-2-YL)ETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "FGFAVOCPUNMYNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl3NOS/c1-4-12(8(3)13(12,15)16)11(18)17-7(2)9-5-6-10(14)19-9/h5-8H,4H2,1-3H3,(H,17,18)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c2ccc(Cl)s2"}, {"compound_id": 3194266, "pref_name": "BENFLURALIN", "inchikey": "SMDHCQAYESWHAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3", "smiles": "CCCCN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O"}, {"compound_id": 3250075, "pref_name": "ALPHA-PHELLANDRENE", "inchikey": "OGLDWXZKYODSOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1", "smiles": "CC(C)[C@H]1CC=C(C)C=C1"}, {"compound_id": 3244233, "pref_name": "2-BROMO-2,2-DIPHENYLACETYL CHLORIDE", "inchikey": "CNCOICZZXRIVOT-UHFFFAOYSA-N", "inchi": "InChI=1/C14H10BrClO/c15-14(13(16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "smiles": "O=C(Cl)C(Br)(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3234805, "pref_name": "ETHYL N-BENZOYL-L-TYROSINATE", "inchikey": "SRLROPAFMUDDRC-INIZCTEOSA-N", "inchi": "InChI=1/C18H19NO4/c1-2-23-18(22)16(12-13-8-10-15(20)11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11,16,20H,2,12H2,1H3,(H,19,21)", "smiles": "O=C(OCC)C(NC(=O)C=1C=CC=CC1)CC2=CC=C(O)C=C2"}, {"compound_id": 3455006, "pref_name": "(1S,9R)-5-(2,6-DIETHYL-4-METHYL-PHENYL)-12-OXA-3,7-DIAZA-TRICYCLO[7.2.1.0(3,7)]DODECANE-4,6-DIONE", "inchikey": "IQZWMJOTVGFXAN-BYICEURKSA-N", "inchi": "InChI=1S/C20H26N2O3/c1-4-13-8-12(3)9-14(5-2)17(13)18-19(23)21-10-15-6-7-16(25-15)11-22(21)20(18)24/h8-9,15-16,18H,4-7,10-11H2,1-3H3/t15-,16+,18?", "smiles": "CCc1cc(C)cc(CC)c1C2C(=O)N3C[C@H]4CC[C@@H](CN3C2=O)O4"}, {"compound_id": 3223378, "pref_name": "BUTYL 3-(TRICHLOROSTANNYL)PROPIONATE", "inchikey": "KKIZJTLMVRCRAA-UHFFFAOYSA-K", "inchi": "InChI=1/C7H13O2.3ClH.Sn/c1-3-5-6-9-7(8)4-2;;;;/h2-6H2,1H3;3*1H;/q;;;;+3/p-3/rC7H13Cl3O2Sn/c1-2-3-5-12-7(11)4-6-13(8,9)10/h2-6H2,1H3", "smiles": "O=C(OCCCC)CC[Sn](Cl)(Cl)Cl"}, {"compound_id": 3261490, "pref_name": "NONANE-1,3-DIOL MONOACETATE", "inchikey": "RTYFAKSWXDNPPU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h11,13H,3-9H2,1-2H3", "smiles": "O=C(OCCC(O)CCCCCC)C"}, {"compound_id": 3443520, "pref_name": "3,5-DINITROSALICYLIC ACID", "inchikey": "LWFUFLREGJMOIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)", "smiles": "OC(=O)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3200431, "pref_name": "17 ALPHA DIHYDROEQUILIN", "inchikey": "RYWZPRVUQHMJFF-KSZLIROESA-N", "inchi": "InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17+,18-/m0/s1", "smiles": "C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@H]2O"}, {"compound_id": 3204740, "pref_name": "3-PHENOXY 1-PROPANOL", "inchikey": "AWVDYRFLCAZENH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2", "smiles": "OCCCOc1ccccc1"}, {"compound_id": 3238697, "pref_name": "SODIUM 3-[ETHYL[3-METHYL-4-[[4-(PHENYLAZO)PHENYL]AZO]PHENYL]AMINO]PROPANESULPHONATE", "inchikey": "VKFNRTIHBARAEG-UHFFFAOYSA-M", "inchi": "InChI=1/C24H27N5O3S.Na/c1-3-29(16-7-17-33(30,31)32)23-14-15-24(19(2)18-23)28-27-22-12-10-21(11-13-22)26-25-20-8-5-4-6-9-20;/h4-6,8-15,18H,3,7,16-17H2,1-2H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CCCN(C1=CC=C(N=NC2=CC=C(N=NC=3C=CC=CC3)C=C2)C(=C1)C)CC"}, {"compound_id": 3226314, "pref_name": "N-BUTYL-4,6-DICHLORO-N-(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "GFFYOTUTUOQYLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H27Cl2N5/c1-6-7-8-23(14-20-12(17)19-13(18)21-14)11-9-15(2,3)22-16(4,5)10-11/h11,22H,6-10H2,1-5H3", "smiles": "CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(Cl)nc(Cl)n1"}, {"compound_id": 3202008, "pref_name": "[DHA7]MC-E(OME)E(OME)", "inchikey": "RODJROXYYNRFDY-GHJXESGZSA-N", "inchi": "InChI=1S/C48H67N7O16/c1-25(23-26(2)36(69-7)24-31-13-11-10-12-14-31)15-16-32-27(3)41(59)54-35(47(65)66)17-20-37(56)49-29(5)43(61)50-30(6)44(62)53-34(19-22-39(58)71-9)46(64)55-40(48(67)68)28(4)42(60)52-33(45(63)51-32)18-21-38(57)70-8/h10-16,23,26-28,30,32-36,40H,5,17-22,24H2,1-4,6-9H3,(H,49,56)(H,50,61)(H,51,63)(H,52,60)(H,53,62)(H,54,59)(H,55,64)(H,65,66)(H,67,68)/b16-15+,25-23+/t26-,27-,28-,30+,32-,33-,34-,35+,36-,40+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3436006, "pref_name": "3-(4-METHOXYPHENYL)-5-(4-BROMOPHENYL)AMINO-6-(4-BROMOPHENYL)THIAZOLO[4,5-D]PYRIMIDINE-7(6H)-ONE-2(3H)-THIONE", "inchikey": "XPSWNTKDYLEXCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16Br2N4O2S2/c1-32-19-12-10-17(11-13-19)29-21-20(34-24(29)33)22(31)30(18-8-4-15(26)5-9-18)23(28-21)27-16-6-2-14(25)3-7-16/h2-13H,1H3,(H,27,28)", "smiles": "COc1ccc(cc1)N2C(=S)SC3=C2N=C(Nc4ccc(Br)cc4)N(C3=O)c5ccc(Br)cc5"}, {"compound_id": 3434778, "pref_name": "((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL 3-BROMOBENZOATE", "inchikey": "ROMBLCSHJARVQZ-GHTZIAJQSA-N", "inchi": "InChI=1S/C21H19BrO5/c1-21-8-3-5-14(12-26-19(23)13-4-2-6-16(22)10-13)17(21)20(24)27-18(21)15-7-9-25-11-15/h2,4,6-7,9-11,18H,3,5,8,12H2,1H3/t18-,21+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)COC(=O)c4cccc(Br)c4"}, {"compound_id": 3245365, "pref_name": "PIPERLONGUMINE", "inchikey": "VABYUUZNAVQNPG-BQYQJAHWSA-N", "inchi": "InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+", "smiles": "COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC"}, {"compound_id": 3444520, "pref_name": "ETHYL 2-(3-(5-METHYL-3-PHENYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)ACETATE", "inchikey": "ZAMDZBFTTDDXEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O3/c1-3-25-18(24)12-21-17(23)10-9-16(20-21)22-13(2)11-15(19-22)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3", "smiles": "CCOC(=O)CN1N=C(C=CC1=O)n2nc(cc2C)c3ccccc3"}, {"compound_id": 3221126, "pref_name": "N-CAPROYLGLYCINE", "inchikey": "UPCKIPHSXMXJOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)", "smiles": "CCCCCC(=O)NCC(=O)O"}, {"compound_id": 3194793, "pref_name": "BROMOMETHYL 2-METHOXYPHENYL KETONE", "inchikey": "GKNCPTLOPRDYMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO2/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5H,6H2,1H3", "smiles": "COc1c(cccc1)C(=O)CBr"}, {"compound_id": 3211512, "pref_name": "NONYL VALERATE", "inchikey": "QACHAKPYKAPHJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-13-16-14(15)12-6-4-2/h3-13H2,1-2H3", "smiles": "CCCCCCCCCOC(=O)CCCC"}, {"compound_id": 3436029, "pref_name": "(2R,6S)-N-(2-(2,6-DIMETHOXYPHENOXY)ETHYL)-6-PHENYL-1,4-DIOXAN-2-AMINE", "inchikey": "DQYGZGICNZREJA-RTBURBONSA-N", "inchi": "InChI=1S/C20H25NO5/c1-22-16-9-6-10-17(23-2)20(16)25-12-11-21-19-14-24-13-18(26-19)15-7-4-3-5-8-15/h3-10,18-19,21H,11-14H2,1-2H3/t18-,19-/m1/s1", "smiles": "COc1cccc(OC)c1OCCN[C@H]2COC[C@@H](O2)c3ccccc3"}, {"compound_id": 3432523, "pref_name": "VERNOLATE", "inchikey": "OKUGPJPKMAEJOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3", "smiles": "CCCSC(=O)N(CCC)CCC"}, {"compound_id": 3244240, "pref_name": "C9-ALKYL 1 ETHYL SULFATE", "inchikey": "IGRWMWYLEXIARI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O5S/c1-2-3-4-5-6-7-8-9-15-10-11-16-17(12,13)14/h2-11H2,1H3,(H,12,13,14)", "smiles": "OS(OCCOCCCCCCCCC)(=O)=O"}, {"compound_id": 3447094, "pref_name": "XYLOCCENSIN R", "inchikey": "FHIHDIOAAUFTAC-QNNUXAIWSA-N", "inchi": "InChI=1S/C33H38O15/c1-14(34)43-18-11-31-28(5)21(20(37)23(38)41-7)26(3)13-30(28,39)32(40,24(26)44-15(2)35)25-33(31,48-29(6,46-25)47-31)17-10-19(36)45-22(27(17,18)4)16-8-9-42-12-16/h8-10,12,18,20-22,24-25,37,39-40H,11,13H2,1-7H3/t18-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33+/m1/s1", "smiles": "COC(=O)[C@@H](O)[C@@H]1[C@@]2(C)C[C@@]3(O)[C@@](O)([C@@H]2OC(=O)C)[C@@H]4O[C@]5(C)O[C@]6(C[C@@H](OC(=O)C)[C@]7(C)[C@H](OC(=O)C=C7[C@]46O5)c8cocc8)[C@@]13C"}, {"compound_id": 3456497, "pref_name": "2-(4-METHOXYPHENYL)-5-(M-TOLYLOXYMETHYL)-7H-[1,3,4]OXADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE", "inchikey": "LNKXWWIGENSOGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O3S/c1-12-4-3-5-15(10-12)25-11-16-20-18(27)21-19-23(16)22-17(26-19)13-6-8-14(24-2)9-7-13/h3-10H,11H2,1-2H3", "smiles": "COc1ccc(cc1)C2=NN3C(=NC(=S)N=C3O2)COc4cccc(C)c4"}, {"compound_id": 2128012, "pref_name": "RELACATIB", "inchikey": "BWYBBMQLUKXECQ-GIVPXCGWSA-N", "inchi": "InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1", "smiles": "CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O"}, {"compound_id": 3196076, "pref_name": "STEARYL GLYCYRRHETI- NATE", "inchikey": "WNIFXKPDILJURQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H82O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-52-42(51)45(5)30-29-44(4)31-32-47(7)36(37(44)35-45)34-38(49)41-46(6)27-26-40(50)43(2,3)39(46)25-28-48(41,47)8/h34,37,39-41,50H,9-33,35H2,1-8H3/t37-,39?,40+,41-,44-,45-,46+,47-,48-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@H]2C1"}, {"compound_id": 3258300, "pref_name": "1-(2,6-DICHLOROPHENYL)-2-INDOLINONE", "inchikey": "JCICIFOYVSPMHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2", "smiles": "Clc1cccc(Cl)c1N1C(=O)Cc2ccccc12"}, {"compound_id": 3219239, "pref_name": "1-(1-(2-THIENYL)CYCLOHEXYL)PYRROLIDINE", "inchikey": "XLQOCWQLDNWQDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NS/c1-2-8-14(9-3-1,13-7-6-12-16-13)15-10-4-5-11-15/h6-7,12H,1-5,8-11H2", "smiles": "C1CCN(C1)C1(CCCCC1)C1=CC=CS1"}, {"compound_id": 3435031, "pref_name": "(+/-)-1,3-DIMETHYL-2-NITRO-3-(TETRAHYDRO-3-FURYLMETHYL)-GUANIDINE ", "inchikey": "RKZCQTPNCYNKMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16N4O3/c1-9-8(10-12(13)14)11(2)5-7-3-4-15-6-7/h7H,3-6H2,1-2H3,(H,9,10)", "smiles": "CN\\C(=N/[N+](=O)[O-])\\N(C)CC1CCOC1"}, {"compound_id": 3219154, "pref_name": "2,2',5-TRICHLOROBENZOPHENONE", "inchikey": "MKLXVYRSKJSNGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl3O/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H", "smiles": "Clc1cc(C(=O)c2c(Cl)cccc2)c(Cl)cc1"}, {"compound_id": 3219792, "pref_name": "1-(2,6-DIMETHYLPHENYL)-3-[IMINO(METHYLAMINO)METHYL]URONIUM CHLORIDE", "inchikey": "INMBONSHXVMDSX-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16N4O.ClH/c1-7-5-4-6-8(2)9(7)14-11(16)15-10(12)13-3;/h4-6H,1-3H3,(H4,12,13,14,15,16);1H", "smiles": "[Cl-].N=C(NC(O)=[NH+]C=1C(=CC=CC1C)C)NC"}, {"compound_id": 2124956, "pref_name": "PHENACEMIDE", "inchikey": "XPFRXWCVYUEORT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)", "smiles": "NC(=O)NC(=O)Cc1ccccc1"}, {"compound_id": 2124888, "pref_name": "PANOBINOSTAT LACTATE", "inchikey": "XVDWNSFFSMWXJJ-ASTDGNLGSA-N", "inchi": "InChI=1S/C21H23N3O2.C3H6O3/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26;1-2(4)3(5)6/h2-11,22-23,26H,12-14H2,1H3,(H,24,25);2,4H,1H3,(H,5,6)/b11-10+;", "smiles": "CC(O)C(=O)O.Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1"}, {"compound_id": 3199593, "pref_name": "CYPRODINIL", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)", "smiles": "CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3"}, {"compound_id": 3225610, "pref_name": "ISO-C13 ALCOHOL, 20 EO", "inchikey": "NRQDRAZMSKKLAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H108O21/c1-53(2)11-9-7-5-3-4-6-8-10-13-55-15-17-57-19-21-59-23-25-61-27-29-63-31-33-65-35-37-67-39-41-69-43-45-71-47-49-73-51-52-74-50-48-72-46-44-70-42-40-68-38-36-66-34-32-64-30-28-62-26-24-60-22-20-58-18-16-56-14-12-54/h53-54H,3-52H2,1-2H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3454642, "pref_name": "4-(4-BROMOPHENYL)-1,2-DIPROPYL-5-THIOXO-1,2,4-TRIAZOLIDIN-3-ONE", "inchikey": "VVHYJOBKXROBRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18BrN3OS/c1-3-9-16-13(19)18(14(20)17(16)10-4-2)12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3", "smiles": "CCCN1N(CCC)C(=S)N(C1=O)c2ccc(Br)cc2"}, {"compound_id": 3457933, "pref_name": "2-(5-METHYL-3-OXO-2-(4-OXO-4H-PYRIDO[2,3,4-KL]ACRIDIN-6-YL)HEX-4-ENYLAMINO)ACETIC ACID", "inchikey": "ZENQEEUOPSWDME-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3O4/c1-13(2)9-19(28)17(11-25-12-21(30)31)16-10-20(29)24-22-15(7-8-26-24)14-5-3-4-6-18(14)27-23(16)22/h3-10,17,25H,11-12H2,1-2H3,(H,30,31)", "smiles": "CC(=CC(=O)C(CNCC(=O)O)C1=CC(=O)c2nccc3c4ccccc4nc1c23)C"}, {"compound_id": 3237263, "pref_name": "DOMITROBAN", "inchikey": "PWTCIBWRMQFJBC-ZEMKZVSASA-N", "inchi": "InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)/b6-1-/t15-,16+,18+,20+/m1/s1", "smiles": "C(=CC[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)CCCC(=O)O"}, {"compound_id": 3235625, "pref_name": "TECORAM", "inchikey": "OTWBGXPTCSGQEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N4S8/c1-13(2)9(17)21-19-7(15)11-5-6-12-8(16)20-22-10(18)14(3)4/h5-6H2,1-4H3,(H,11,15)(H,12,16)", "smiles": "CN(C)C(=S)SSC(=S)NCCNC(=S)SSC(=S)N(C)C"}, {"compound_id": 3231206, "pref_name": "GUAIOL ACETATE", "inchikey": "DRFSOBZVMGLICQ-VHBIQUBJSA-N", "inchi": "InChI=1/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3", "smiles": "C[C@H]1CCC(CC2=C1CC[C@@H]2C)C(C)(C)OC(=O)C"}, {"compound_id": 3243719, "pref_name": "FLUFENACET OA", "inchikey": "FFKNXXCOXIZLJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)", "smiles": "Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O"}, {"compound_id": 3213786, "pref_name": "BENZENESULFONIC ACID, 4-METHYL-, CYCLOHEXYL ESTER", "inchikey": "OHHPZPDQZMUTCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)OC1CCCCC1"}, {"compound_id": 3252107, "pref_name": "LAURYL STEARYL 3,3'-THIODIPROPIONATE", "inchikey": "RRZCFXQTVDJDGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H70O4S/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32-40-36(38)30-34-41-33-29-35(37)39-31-27-25-23-21-14-12-10-8-6-4-2/h3-34H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC"}, {"compound_id": 3460481, "pref_name": "N1,N2-BIS-[4-(2-METHYL-1-PIPERIDINYL)-2-BUTYNYL]PHTHALAMIDE", "inchikey": "QZZIXPIFHAAJHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H38N4O2/c1-23-13-5-9-19-31(23)21-11-7-17-29-27(33)25-15-3-4-16-26(25)28(34)30-18-8-12-22-32-20-10-6-14-24(32)2/h3-4,15-16,23-24H,5-6,9-10,13-14,17-22H2,1-2H3,(H,29,33)(H,30,34)", "smiles": "CC1CCCCN1CC#CCNC(=O)c2ccccc2C(=O)NCC#CCN3CCCCC3C"}, {"compound_id": 3217844, "pref_name": "DODECANOIC ACID, TETRADECYL ESTER", "inchikey": "FNMPODAQERUMDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O2/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-28-26(27)24-22-20-18-16-12-10-8-6-4-2/h3-25H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC"}, {"compound_id": 3227108, "pref_name": "2-OXEPANONE, 4-METHYL-7-(1-METHYLETHYL)-", "inchikey": "GGAXPLCKKANQED-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3", "smiles": "CC(C)C1CCC(C)CC(=O)O1"}, {"compound_id": 3228900, "pref_name": "1-PROPENE, 1-BROMO-1-CHLORO-", "inchikey": "XSOMCPNEAAAZNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4BrCl/c1-2-3(4)5/h2H,1H3/b3-2-", "smiles": "C/C=C(Cl)/Br"}, {"compound_id": 3455997, "pref_name": "BENZO[D][1,3]DIOXOL-5-YLMETHYL DIMETHYLCARBAMATE", "inchikey": "BKLMEHUEYJAJCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO4/c1-12(2)11(13)14-6-8-3-4-9-10(5-8)16-7-15-9/h3-5H,6-7H2,1-2H3", "smiles": "CN(C)C(=O)OCc1ccc2OCOc2c1"}, {"compound_id": 3252139, "pref_name": "[2-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL](2-HYDROXYPROPYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "ACBFJDARQXVXLX-UHFFFAOYSA-M", "inchi": "InChI=1/C21H29ClN5O3.ClH/c1-5-25(12-13-27(3,4)15-16(2)28)18-8-6-17(7-9-18)23-24-21-11-10-19(26(29)30)14-20(21)22;/h6-11,14,16,28H,5,12-13,15H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CC[N+](C)(C)CC(O)C)C(Cl)=C1"}, {"compound_id": 3451114, "pref_name": "(E)-2-(4-(DIMETHYLAMINO)STYRYL)-4H-CHROMEN-4-ONE", "inchikey": "XCZVOFABZKOOEN-FMIVXFBMSA-N", "inchi": "InChI=1S/C19H17NO2/c1-20(2)15-10-7-14(8-11-15)9-12-16-13-18(21)17-5-3-4-6-19(17)22-16/h3-13H,1-2H3/b12-9+", "smiles": "CN(C)c1ccc(\\C=C\\C2=CC(=O)c3ccccc3O2)cc1"}, {"compound_id": 3229179, "pref_name": "2,4-DIFLUOROBENZOPHENONE", "inchikey": "FRHMSTHFVFIPCO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8F2O/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8H", "smiles": "O=C(C=1C=CC=CC1)C2=CC=C(F)C=C2F"}, {"compound_id": 3457647, "pref_name": "2-(4-(2-(5-P-TOLYL-1,3,4-OXADIAZOL-2-YLTHIO)ETHOXY)BENZYLIDENE)MALONONITRILE", "inchikey": "XEMVHRGBDDHGGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O2S/c1-15-2-6-18(7-3-15)20-24-25-21(27-20)28-11-10-26-19-8-4-16(5-9-19)12-17(13-22)14-23/h2-9,12H,10-11H2,1H3", "smiles": "Cc1ccc(cc1)c2oc(SCCOc3ccc(C=C(C#N)C#N)cc3)nn2"}, {"compound_id": 3442608, "pref_name": "(R)-O-BENZYL-N-2-HYDROXY-1-METHYL ETHYL CARBAMATE", "inchikey": "AFPHMHSLDRPUSM-SECBINFHSA-N", "inchi": "InChI=1S/C11H15NO3/c1-9(7-13)12-11(14)15-8-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,12,14)/t9-/m1/s1", "smiles": "C[C@H](CO)NC(=O)OCc1ccccc1"}, {"compound_id": 3435756, "pref_name": "N-(2-CHLORO-4-METHYLPHENYL)-2-NAPHTHAMIDE", "inchikey": "LUBYVMXKSAURLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClNO/c1-12-6-9-17(16(19)10-12)20-18(21)15-8-7-13-4-2-3-5-14(13)11-15/h2-11H,1H3,(H,20,21)", "smiles": "Cc1ccc(NC(=O)c2ccc3ccccc3c2)c(Cl)c1"}, {"compound_id": 3252621, "pref_name": "4-HYDROXY-3,6,10-TRIMETHYLUNDEC-9-EN-2-ONE", "inchikey": "DBYVTQFXXWPQMN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-10(2)7-6-8-11(3)9-14(16)12(4)13(5)15/h7,11-12,14,16H,6,8-9H2,1-5H3", "smiles": "O=C(C)C(C)C(O)CC(C)CCC=C(C)C"}, {"compound_id": 3431303, "pref_name": "(E)-1-(4-AMINOPHENYL)-3-(2,3-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "YAOQTDDKAQMLOZ-DHZHZOJOSA-N", "inchi": "InChI=1S/C17H17NO3/c1-20-16-5-3-4-13(17(16)21-2)8-11-15(19)12-6-9-14(18)10-7-12/h3-11H,18H2,1-2H3/b11-8+", "smiles": "COc1cccc(\\C=C\\C(=O)c2ccc(N)cc2)c1OC"}, {"compound_id": 3224553, "pref_name": "4,4'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[2,4-DIHYDRO-5-METHYL-2-(P-TOLYL)-3H-PYRAZOL-3-ONE]", "inchikey": "CMBVJWXIWKNGIL-UHFFFAOYSA-N", "inchi": "InChI=1/C36H34N8O4/c1-21-7-13-27(14-8-21)43-35(45)33(23(3)41-43)39-37-29-17-11-25(19-31(29)47-5)26-12-18-30(32(20-26)48-6)38-40-34-24(4)42-44(36(34)46)28-15-9-22(2)10-16-28/h7-20,33-34H,1-6H3", "smiles": "O=C1N(N=C(C)C1N=NC=2C=CC(=CC2OC)C3=CC=C(N=NC4C(=O)N(N=C4C)C5=CC=C(C=C5)C)C(OC)=C3)C6=CC=C(C=C6)C"}, {"compound_id": 3455513, "pref_name": "3-(4-(4-FLUOROBENZYLIDENE)-3,4-DIHYDRO-2H-PYRROL-5-YL)PYRIDINE", "inchikey": "DLSJUCAKPIVFSN-JLHYYAGUSA-N", "inchi": "InChI=1S/C16H13FN2/c17-15-5-3-12(4-6-15)10-13-7-9-19-16(13)14-2-1-8-18-11-14/h1-6,8,10-11H,7,9H2/b13-10+", "smiles": "Fc1ccc(\\C=C\\2/CCN=C2c3cccnc3)cc1"}, {"compound_id": 3433392, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL 4-METHOXYBENZOATE", "inchikey": "ROOFPTFSSHBTFP-LQYHQSAISA-N", "inchi": "InChI=1S/C42H56O10/c1-8-24(2)37-27(5)18-19-41(52-37)22-33-21-32(51-41)15-12-26(4)36(50-39(44)29-13-16-31(47-7)17-14-29)25(3)10-9-11-30-23-48-38-35(43)28(6)20-34(40(45)49-33)42(30,38)46/h9-14,16-17,20,24-25,27,32-38,43,46H,8,15,18-19,21-23H2,1-7H3/b10-9+,26-12+,30-11+/t24?,25-,27-,32+,33-,34-,35+,36-,37+,38+,41+,42+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)c4ccc(OC)cc4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3455138, "pref_name": "N-(2-BROMO-4-(2-BROMO-1,1,2-TRIFLUOROETHYLSULFONYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "SBZXFCDXGXXFJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9Br2F5N2O4S/c17-8-6-7(30(28,29)16(22,23)14(18)21)4-5-11(8)24-15(27)25-13(26)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,24,25,26,27)", "smiles": "FC(Br)C(F)(F)S(=O)(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Br)c1"}, {"compound_id": 3240295, "pref_name": "ALLYL 2-HYDROXYISOBUTYRATE", "inchikey": "CTQMWJKOPOFOSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-4-5-10-6(8)7(2,3)9/h4,9H,1,5H2,2-3H3", "smiles": "CC(C)(O)C(=O)OCC=C"}, {"compound_id": 3450307, "pref_name": "1-METHYL-N-(2-(3-METHYLPENTAN-2-YL)THIOPHEN-3-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "NXJYCVLHPIOEMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20F3N3OS/c1-5-9(2)10(3)13-12(6-7-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h6-10H,5H2,1-4H3,(H,20,23)", "smiles": "CCC(C)C(C)c1sccc1NC(=O)c2cn(C)nc2C(F)(F)F"}, {"compound_id": 3445746, "pref_name": "ETHYL 3-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-(3-(4-CHLOROPHENYL)-1-(FURAN-2-YL)UREIDO)PROPANOATE", "inchikey": "WZNYCHCVQQOQQZ-FYWPAEFWSA-N", "inchi": "InChI=1S/C30H33ClN2O8/c1-4-36-24(34)17-22(33(23-11-8-16-37-23)29(35)32-21-14-12-20(31)13-15-21)25-26(38-18-19-9-6-5-7-10-19)27-28(39-25)41-30(2,3)40-27/h5-16,22,25-28H,4,17-18H2,1-3H3,(H,32,35)/t22?,25-,26+,27-,28-/m1/s1", "smiles": "CCOC(=O)CC([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc3ccccc3)N(C(=O)Nc4ccc(Cl)cc4)c5occc5"}, {"compound_id": 3439406, "pref_name": "5,7,9-TRIMETHYL-3-(METHYLTHIO)-5H-[1,2,4]TRIAZOLO[3,4-E]PURINE-6,8(7H,9H)-DIONE", "inchikey": "CIBXNOKLLBCICX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N6O2S/c1-13-5-6(14(2)10(18)15(3)7(5)17)16-8(13)11-12-9(16)19-4/h1-4H3", "smiles": "CSc1nnc2n(C)c3C(=O)N(C)C(=O)N(C)c3n12"}, {"compound_id": 3455638, "pref_name": "5-(2-BROMOPHENYL)-2-(4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "QQQKGXLPRHFWIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8BrF3N2O2S/c16-12-4-2-1-3-11(12)13-20-14(22)21(24-13)9-5-7-10(8-6-9)23-15(17,18)19/h1-8H", "smiles": "FC(F)(F)Oc1ccc(cc1)N2SC(=NC2=O)c3ccccc3Br"}, {"compound_id": 3258527, "pref_name": "BIS(PINACOLATO)DIBORON", "inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24B2O4/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h1-8H3", "smiles": "CC1(C)OB(OC1(C)C)B1OC(C)(C)C(C)(C)O1"}, {"compound_id": 3220861, "pref_name": "METHYL 4-AMINO-5-NITRO-O-ANISATE", "inchikey": "CUJURECWKNETII-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10N2O5/c1-15-8-4-6(10)7(11(13)14)3-5(8)9(12)16-2/h3-4H,10H2,1-2H3", "smiles": "O=C(OC)C=1C=C(C(N)=CC1OC)[N+](=O)[O-]"}, {"compound_id": 3428868, "pref_name": "2-OXO-2H-CHROMENE-7-CARBALDEHYDE OXIME ", "inchikey": "DHLZAIWLWKDPJH-IZZDOVSWSA-N", "inchi": "InChI=1S/C10H7NO3/c12-10-4-3-8-2-1-7(6-11-13)5-9(8)14-10/h1-6,13H/b11-6+", "smiles": "O\\N=C\\c1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3250021, "pref_name": "TP_2454", "inchikey": "MTOIBIYGZXVBJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c11-8-3-1-2-4-9-5-6-10(8,9)7-9/h8,11H,1-7H2", "smiles": "OC1CCCCC23CC12CC3"}, {"compound_id": 3426796, "pref_name": "(5-BUTYL-7-METHOXY-IMIDAZO[1,2-A]PYRIMIDIN-2-YL)-PHENYL-METHANONE ", "inchikey": "IGYUGFNCGACURJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2/c1-3-4-10-14-11-16(23-2)20-18-19-15(12-21(14)18)17(22)13-8-6-5-7-9-13/h5-9,11-12H,3-4,10H2,1-2H3", "smiles": "CCCCc1cc(OC)nc2nc(cn12)C(=O)c3ccccc3"}, {"compound_id": 2123695, "pref_name": "DIETHYLCARBAMAZINE CITRATE", "inchikey": "PGNKBEARDDELNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21N3O.C6H8O7/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3440620, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-6-(4-METHYLPHENYL)-2-BENZYL-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "UPHJUEFKKZUFIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C63H56F2N6O2S2/c1-40-15-29-50(30-16-40)70-60-58(56(46-21-25-48(64)26-22-46)68(66-60)38-42-11-7-5-8-12-42)74-62(70)52-36-44(19-33-54(52)72-3)35-45-20-34-55(73-4)53(37-45)63-71(51-31-17-41(2)18-32-51)61-59(75-63)57(47-23-27-49(65)28-24-47)69(67-61)39-43-13-9-6-10-14-43/h5-34,36-37,56-59,62-63H,35,38-39H2,1-4H3", "smiles": "COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(Cc5ccccc5)N=C4N3c6ccc(C)cc6)c7ccc(F)cc7)cc1C8SC9C(N(Cc%10ccccc%10)N=C9N8c%11ccc(C)cc%11)c%12ccc(F)cc%12"}, {"compound_id": 2126935, "pref_name": "HYDROCORTISONE HEMISUCCINATE", "inchikey": "AFLWPAGYTPJSEY-CODXZCKSSA-N", "inchi": "InChI=1S/C25H34O8.H2O/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0./s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O.O"}, {"compound_id": 2124645, "pref_name": "METHYLPHENIDATE HYDROCHLORIDE", "inchikey": "JUMYIBMBTDDLNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO2.ClH/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3;1H", "smiles": "COC(=O)C(c1ccccc1)C1CCCCN1.Cl"}, {"compound_id": 3193790, "pref_name": "PHOSPHOROTHIOIC ACID, O-?2-(1,1-DIMETHYLETHYL)-5-PYRIMIDINYL_X001C_ O,O DIETHYL ESTER", "inchikey": "YMTQHWMPGDSBOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-10-8-13-11(14-9-10)12(3,4)5/h8-9H,6-7H2,1-5H3", "smiles": "CCO[P](=S)(OCC)Oc1cnc(nc1)C(C)(C)C"}, {"compound_id": 3223117, "pref_name": "2,4,5-TRICHLORONITROBENZENE", "inchikey": "IBRBMZRLVYKVRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H", "smiles": "[O-][N+](=O)c1c(Cl)cc(Cl)c(Cl)c1"}, {"compound_id": 3247203, "pref_name": "4-HYDROXY-7-METHYL-12H-BENZO[C]ACRIDIN-3-ONE", "inchikey": "SOLQDOXZTZCSGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13NO2/c1-10-11-4-2-3-5-15(11)19-17-12(10)6-7-14-13(17)8-9-16(20)18(14)21/h2-9,20-21H,1H3", "smiles": "Cc1c2ccccc2nc2c1ccc1c2ccc(c1O)O"}, {"compound_id": 3209470, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-(4-METHOXYPHENYL)-4-OXOCHROMEN-3-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "PPCBELYSDXAMFR-XTLXVGOWSA-N", "inchi": "InChI=1S/C22H20O10/c1-29-11-8-6-10(7-9-11)18-19(14(23)12-4-2-3-5-13(12)30-18)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1", "smiles": "COc1ccc(cc1)c1c(c(=O)c2ccccc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3438285, "pref_name": "7-BROMOPYRIMIDO[4,5-B]QUINOLIN-2,4(1H,3H)-DIONE", "inchikey": "USHXRLAXWGBADO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6BrN3O2/c12-6-1-2-8-5(3-6)4-7-9(13-8)14-11(17)15-10(7)16/h1-4H,(H2,13,14,15,16,17)", "smiles": "Brc1ccc2nc3NC(=O)NC(=O)c3cc2c1"}, {"compound_id": 3431466, "pref_name": "3,4-DIMETHYLPHENYLMALEIMIDE", "inchikey": "XCOLWDZEHYDCOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-8-9(2)12(15)13(11(8)14)10-6-4-3-5-7-10/h3-7H,1-2H3", "smiles": "CC1=C(C)C(=O)N(C1=O)c2ccccc2"}, {"compound_id": 3454202, "pref_name": "S-METHYL 2-(3-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-METHOXYETHANETHIOATE", "inchikey": "DYRARXSVLVMLKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22O3S/c1-13-8-9-14(2)17(10-13)22-12-15-6-5-7-16(11-15)18(21-3)19(20)23-4/h5-11,18H,12H2,1-4H3", "smiles": "COC(C(=O)SC)c1cccc(COc2cc(C)ccc2C)c1"}, {"compound_id": 3447431, "pref_name": "(E/Z)-(2-((4-FLUOROPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "OCEQOAUDWQTXPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15FN2O3/c1-22-21-18(17-10-11-24-20-17)16-5-3-2-4-13(16)12-23-15-8-6-14(19)7-9-15/h2-11H,12H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccc(F)cc3"}, {"compound_id": 3443162, "pref_name": "4-(2-CHLOROBENZYLIDENEAMINO)-3-HYDROXYNAPHTHALENE-1-SULFONIC ACID", "inchikey": "GQQSUTZMLCTASP-VXLYETTFSA-N", "inchi": "InChI=1S/C17H12ClNO4S/c18-14-8-4-1-5-11(14)10-19-17-13-7-3-2-6-12(13)16(9-15(17)20)24(21,22)23/h1-10,20H,(H,21,22,23)/b19-10+", "smiles": "Oc1cc(c2ccccc2c1\\N=C\\c3ccccc3Cl)S(=O)(=O)O"}, {"compound_id": 3245378, "pref_name": "DISODIUM N,N'-[(2-HYDROXY-5-NONYLPHEN-1,3-YLENE)BIS(METHYLENE)]BIS[N-METHYLAMINOACETATE]", "inchikey": "ROOXTJQOZOYWLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H38N2O5/c1-4-5-6-7-8-9-10-11-18-12-19(14-24(2)16-21(26)27)23(30)20(13-18)15-25(3)17-22(28)29/h12-13,30H,4-11,14-17H2,1-3H3,(H,26,27)(H,28,29)", "smiles": "[Na+].[Na+].CCCCCCCCCc1cc(CN(C)CC([O-])=O)c(O)c(CN(C)CC([O-])=O)c1"}, {"compound_id": 3231986, "pref_name": "N-[4-HYDROXY-3-[3-[4-[2-MORPHOLINOETHOXY]PHENYL]ACRYLOYL]PHENYL]BENZENESULPHONAMIDE", "inchikey": "FXJJUOITYWTIIW-XYOKQWHBSA-N", "inchi": "InChI=1/C27H28N2O6S/c30-26(12-8-21-6-10-23(11-7-21)35-19-16-29-14-17-34-18-15-29)25-20-22(9-13-27(25)31)28-36(32,33)24-4-2-1-3-5-24/h1-13,20,28,31H,14-19H2", "smiles": "O=C(C=CC1=CC=C(OCCN2CCOCC2)C=C1)C3=CC(=CC=C3O)NS(=O)(=O)C=4C=CC=CC4"}, {"compound_id": 3194232, "pref_name": "2-BUTEN-1-ONE, 1-(2,3-DIHYDRO-1,1,3,3,6-PENTAMETHYL-1H-INDEN-5-YL)-", "inchikey": "VHGRISIIWCHDBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O/c1-7-8-16(19)13-10-15-14(9-12(13)2)17(3,4)11-18(15,5)6/h7-10H,11H2,1-6H3/b8-7+", "smiles": "C/C=C/C(=O)c1c(C)cc2c(c1)C(C)(C)CC2(C)C"}, {"compound_id": 3216005, "pref_name": "ACETAMIDE, N-[2-[2-(2-BROMO-6-CYANO-4-NITROPHENYL)DIAZENYL]-5-(DIETHYLAMINO)PHENYL]-", "inchikey": "KTXMBTRTVMMWQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19BrN6O3/c1-4-25(5-2)14-6-7-17(18(10-14)22-12(3)27)23-24-19-13(11-21)8-15(26(28)29)9-16(19)20/h6-10H,4-5H2,1-3H3,(H,22,27)/b24-23+", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Br)cc(cc1C#N)[N+](=O)[O-]"}, {"compound_id": 3449429, "pref_name": "2-(4-(3-(TRIFLUOROMETHYL)PHENOXY)PHENOXY)ACETALDEHYDE O-ETHYL OXIME", "inchikey": "HHFLMHDUXMLSGA-UFFVCSGVSA-N", "inchi": "InChI=1S/C17H16F3NO3/c1-2-23-21-10-11-22-14-6-8-15(9-7-14)24-16-5-3-4-13(12-16)17(18,19)20/h3-10,12H,2,11H2,1H3/b21-10+", "smiles": "CCO\\N=C\\COc1ccc(Oc2cccc(c2)C(F)(F)F)cc1"}, {"compound_id": 3202781, "pref_name": "TRILAURYL  PHOSPHATE", "inchikey": "OHRVKCZTBPSUIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H75O4P/c1-4-7-10-13-16-19-22-25-28-31-34-38-41(37,39-35-32-29-26-23-20-17-14-11-8-5-2)40-36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3", "smiles": "CCCCCCCCCCCCO[P](=O)(OCCCCCCCCCCCC)OCCCCCCCCCCCC"}, {"compound_id": 3196022, "pref_name": "ACETOPHENONE, 3',4'-DIHYDROXY-2-(ISOPROPYLAMINO)-", "inchikey": "BIQMIYWSZZTXEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,12-14H,6H2,1-2H3", "smiles": "CC(C)NCC(=O)c1ccc(O)c(O)c1"}, {"compound_id": 3211129, "pref_name": "BENZENE, (3,3-DIMETHOXY-1-PROPENYL)-, MONOHEXYL DERIV.", "inchikey": "JOGSEXPLVUGVOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O2/c1-4-5-6-7-8-15-9-11-16(12-10-15)13-14-17(18-2)19-3/h9-14,17H,4-8H2,1-3H3/b14-13+", "smiles": "CCCCCCc1ccc(/C=C/C(OC)OC)cc1"}, {"compound_id": 3209727, "pref_name": "1,4:3,6-DIANHYDRO-D-GLUCITOL MONOLAURATE", "inchikey": "CEZONBVMFRWNCJ-CYGHRXIMSA-N", "inchi": "InChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-10-11-16(20)23-15-13-22-17-14(19)12-21-18(15)17/h14-15,17-19H,2-13H2,1H3/t14-,15-,17-,18+/m0/s1", "smiles": "CCCCCCCCCCCC(=O)OC1COC2C(O)COC12"}, {"compound_id": 3193141, "pref_name": "2,6-DI-TERT-BUTYL-4-ISOPROPYLPHENOL", "inchikey": "KSPSGLZRAWUOKJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H28O/c1-11(2)12-9-13(16(3,4)5)15(18)14(10-12)17(6,7)8/h9-11,18H,1-8H3", "smiles": "OC=1C(=CC(=CC1C(C)(C)C)C(C)C)C(C)(C)C"}, {"compound_id": 3215791, "pref_name": "THIOUREA, N,N'-BIS(PHENYLMETHYL)-", "inchikey": "LQZPSWMMTICWHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2S/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18)", "smiles": "S=C(NCc1ccccc1)NCc1ccccc1"}, {"compound_id": 3426553, "pref_name": "(3S,4S)-3-HYDROXY-4-(8-((1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-HYDROXY-5A,5B,8,8,11A-PENTAMETHYL-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXAMIDO)OCTANAMIDO)-6-METHYLHEPTANOIC ACID ", "inchikey": "SPZFCKVVHXRLAI-XOCWCZJOSA-N", "inchi": "InChI=1S/C46H78N2O6/c1-29(2)27-33(34(49)28-39(52)53)48-38(51)15-13-11-10-12-14-26-47-41(54)46-23-18-31(30(3)4)40(46)32-16-17-36-43(7)21-20-37(50)42(5,6)35(43)19-22-45(36,9)44(32,8)24-25-46/h29,31-37,40,49-50H,3,10-28H2,1-2,4-9H3,(H,47,54)(H,48,51)(H,52,53)/t31-,32+,33-,34-,35-,36+,37-,40+,43-,44+,45+,46-/m0/s1", "smiles": "CC(C)C[C@H](NC(=O)CCCCCCCNC(=O)[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C(=C)C)[C@@H](O)CC(=O)O"}, {"compound_id": 3204205, "pref_name": "DECYLPHENOXYBENZENE", "inchikey": "KBSXNNPVWLOKRF-UHFFFAOYSA-N", "inchi": "InChI=1/C22H30O/c1-2-3-4-5-6-7-8-10-15-20-16-13-14-19-22(20)23-21-17-11-9-12-18-21/h9,11-14,16-19H,2-8,10,15H2,1H3", "smiles": "O(C=1C=CC=CC1)C=2C=CC=CC2CCCCCCCCCC"}, {"compound_id": 3433861, "pref_name": "1-METHACRYLOYL-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "NFSSZBYGANQYMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O2/c1-9(2)13(17)16-12-8-6-5-7-11(12)15(10(3)4)14(16)18/h5-8H,1,3H2,2,4H3", "smiles": "CC(=C)N1C(=O)N(C(=O)C(=C)C)c2ccccc12"}, {"compound_id": 3427200, "pref_name": "ETHYL 4-(4-(TERT-BUTYLAMINO)BUTOXY)-3-METHYLBENZOFURAN-2-CARBOXYLATE ", "inchikey": "JBAHFSJPHFPFKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29NO4/c1-6-23-19(22)18-14(2)17-15(10-9-11-16(17)25-18)24-13-8-7-12-21-20(3,4)5/h9-11,21H,6-8,12-13H2,1-5H3", "smiles": "CCOC(=O)c1oc2cccc(OCCCCNC(C)(C)C)c2c1C"}, {"compound_id": 3200534, "pref_name": "4-[[4-(DIMETHYLAMINO)PHENYL][4-(DIMETHYLIMINIO)CYCLOHEXA-2,5-DIEN-1-YLIDENE]METHYL]-N-ETHYL-N,N-DIMETHYLANILINIUM BROMIDECHLORIDE", "inchikey": "KHPOCZJGWRMPMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H36N3/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5/h9-20,27H,8H2,1-7H3/q+1", "smiles": "[Cl-].[Br-].CC[N+](C)(C)c1ccc(cc1)[C+](c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C"}, {"compound_id": 3449959, "pref_name": "3-(2''-CHLOROPHENYL)-5-PHENYLISOXAZOLE", "inchikey": "IZMSRMNBLNNTJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClNO/c16-13-9-5-4-8-12(13)14-10-15(18-17-14)11-6-2-1-3-7-11/h1-10H", "smiles": "Clc1ccccc1c2cc(on2)c3ccccc3"}, {"compound_id": 3122868, "pref_name": "BX-471", "inchikey": "FRUCNQBAWUHKLS-PFEQFJNWSA-N", "inchi": "InChI=1S/C21H24ClFN4O3.ClH/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29;/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29);1H/t14-;/m1./s1", "smiles": "C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O.Cl"}, {"compound_id": 3245006, "pref_name": "1-ETHYLPYRROLIDINE", "inchikey": "ONQBOTKLCMXPOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13N/c1-2-7-5-3-4-6-7/h2-6H2,1H3", "smiles": "CCN1CCCC1"}, {"compound_id": 3222320, "pref_name": "NAPHTHO[2 , 3-A]PYRENE", "inchikey": "AXSJLZJXXUBRBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-5-18-14-22-20(12-17(18)4-1)13-19-9-8-15-6-3-7-16-10-11-21(22)24(19)23(15)16/h1-14H", "smiles": "c1ccc2cc3c(cc2c1)cc4ccc5cccc6ccc3c4c56"}, {"compound_id": 3252468, "pref_name": "A-CYCLOPROPYL-2,5-DIMETHYLBENZYL ALCOHOL", "inchikey": "XNVLDOQNXQCBPD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O/c1-8-3-4-9(2)11(7-8)12(13)10-5-6-10/h3-4,7,10,12-13H,5-6H2,1-2H3", "smiles": "OC(C1=CC(=CC=C1C)C)C2CC2"}, {"compound_id": 3246675, "pref_name": "ERYTHROSPHINGOSINE", "inchikey": "WWUZIQQURGPMPG-CCEZHUSRSA-N", "inchi": "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+", "smiles": "CCCCCCCCCCCCCC=CC(C(CO)N)O"}, {"compound_id": 3240822, "pref_name": "ACETALDEHYDE DIBENZYL ACETAL", "inchikey": "RFRXYOZZAPXFFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2/c1-14(17-12-15-8-4-2-5-9-15)18-13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3", "smiles": "CC(OCc1ccccc1)OCc1ccccc1"}, {"compound_id": 3240088, "pref_name": "ISOPHORONE DIISOCYANATE", "inchikey": "NIMLQBUJDJZYEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3", "smiles": "CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O"}, {"compound_id": 3237710, "pref_name": "GLYCOGEN", "inchikey": "BYSGBSNPRWKUQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1", "smiles": "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3222252, "pref_name": "BENZENE, 1,3-BIS(TRIFLUOROMETHYL)-", "inchikey": "SJBBXFLOLUTGCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H", "smiles": "FC(F)(F)c1cccc(c1)C(F)(F)F"}, {"compound_id": 3226961, "pref_name": "3-BENZYLOXY-P-ANISIC ACID", "inchikey": "YPDXIGBSOBESNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O4/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)", "smiles": "COc1c(OCc2ccccc2)cc(cc1)C(=O)O"}, {"compound_id": 3200868, "pref_name": "BENZENAMINE, 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"2-(4-ETHYLBENZOYL)BENZOIC ACID", "inchikey": "JZFDKGFWNSQAHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O3/c1-2-11-7-9-12(10-8-11)15(17)13-5-3-4-6-14(13)16(18)19/h3-10H,2H2,1H3,(H,18,19)", "smiles": "CCc1ccc(cc1)C(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3238123, "pref_name": "DIBENZ [B,F]AZEPINE-5-CARBONYL CHLORIDE", "inchikey": "APJYHXJGXDPGBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClNO/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H", "smiles": "ClC(=O)N1c2ccccc2C=Cc3ccccc13"}, {"compound_id": 3452581, "pref_name": "10-(1-ALLYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3-METHYL-7,8-DIHYDROPYRANO[4,3-B]CHROMENE-1,9(6H,10H)-DIONE", "inchikey": "KPYNXTJHXMLZBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21NO5/c1-3-11-26-17-8-5-4-7-15(17)13-16(24(26)28)21-22-18(27)9-6-10-19(22)31-20-12-14(2)30-25(29)23(20)21/h3-5,7-8,12-13,21H,1,6,9-11H2,2H3", "smiles": "CC1=CC2=C(C(C3=Cc4ccccc4N(CC=C)C3=O)C5=C(CCCC5=O)O2)C(=O)O1"}, {"compound_id": 3240436, "pref_name": "ETHYL 2-HEXYL-3-OXOCYCLOPENTANECARBOXYLATE", "inchikey": "INTQBOZOCPYNQM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O3/c1-3-5-6-7-8-11-12(9-10-13(11)15)14(16)17-4-2/h11-12H,3-10H2,1-2H3", "smiles": "O=C(OCC)C1CCC(=O)C1CCCCCC"}, {"compound_id": 3247383, "pref_name": "AMINES, C18 SATURATED 25 EO", "inchikey": "ZKPHJDNVZBAFFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C68H139NO25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-70-21-23-72-25-27-74-29-31-76-33-35-78-37-39-80-41-43-82-45-47-84-49-51-86-53-55-88-57-59-90-61-63-92-65-67-94-68-66-93-64-62-91-60-58-89-56-54-87-52-50-85-48-46-83-44-42-81-40-38-79-36-34-77-32-30-75-28-26-73-24-22-71-20-18-69/h2-69H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3214070, "pref_name": "2-AMINO-4-METHOXY-4-OXOBUTANOIC ACID HYDROCHLORIDE", "inchikey": "QRBMPUYOGOCYDJ-DFWYDOINSA-N", "inchi": "InChI=1/C5H9NO4.ClH/c1-10-4(7)2-3(6)5(8)9;/h3H,2,6H2,1H3,(H,8,9);1H", "smiles": 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"CCCCC[C@H](O)/C=C/[C@@H](C=O)[C@@H](CC=C/CCCC(O)=O)C(C)=O"}, {"compound_id": 2320227, "pref_name": "ACEFYLLINE PIPERAZINE", "inchikey": "HAAJFUJFGYCCPU-UHFFFAOYSA-N", "inchi": "InChI=1S/2C9H10N4O4.C4H10N2/c2*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2-6-4-3-5-1/h2*4H,3H2,1-2H3,(H,14,15);5-6H,1-4H2", "smiles": "C1CNCCN1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O"}, {"compound_id": 3233770, "pref_name": "5 - CYANOPENTANAMIDE", "inchikey": "XZUDGZXKOFPLBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O/c7-5-3-1-2-4-6(8)9/h1-4H2,(H2,8,9)", "smiles": "NC(=O)CCCCC#N"}, {"compound_id": 3203030, "pref_name": "O-TOLYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE", "inchikey": "GHZGGNMYGQMYFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12N2O4S/c1-11-5-2-3-7-15(11)23-24(21,22)16-8-4-6-13-12(16)9-10-14(19-18)17(13)20/h2-10H,1H3", "smiles": "Cc1c(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)cccc1"}, {"compound_id": 3448709, "pref_name": "1-(3-FLUOROBENZYL)-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOLE", "inchikey": "RVOCLMIZQGTWAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15FN2/c1-11-6-15-16(7-12(11)2)19(10-18-15)9-13-4-3-5-14(17)8-13/h3-8,10H,9H2,1-2H3", "smiles": "Cc1cc2ncn(Cc3cccc(F)c3)c2cc1C"}, {"compound_id": 3235372, "pref_name": "PENTACHLOROPHENYL LAURATE", "inchikey": "MKNJWAXSYGAMGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12(24)25-18-16(22)14(20)13(19)15(21)17(18)23/h2-11H2,1H3", "smiles": "CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 2319671, "pref_name": "TECALCET HYDROCHLORIDE", "inchikey": "YJXUXANREVNZLH-PFEQFJNWSA-N", "inchi": "InChI=1S/C18H22ClNO.ClH/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19;/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3;1H/t14-;/m1./s1", "smiles": "COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1.Cl"}, {"compound_id": 3432921, "pref_name": "GLAUCARUBIN", "inchikey": "LZKVXMYVBSNXER-DCNWDFLTSA-N", "inchi": 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"InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3", "smiles": "COc1cc2c(OC)c3COC(=O)c3c(c4ccc5OCOc5c4)c2cc1OC"}, {"compound_id": 3450343, "pref_name": "CHLOZOLINATE", "inchikey": "IGUYEXXAGBDLLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)C1(C)OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2"}, {"compound_id": 3194818, "pref_name": "2,4(1H,3H)-PYRIMIDINEDIONE, 6-CHLORO-3-METHYL-", "inchikey": "SGLXGFAZAARYJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5ClN2O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,1H3,(H,7,10)", "smiles": "Cn1c(=O)[nH]c(Cl)cc1=O"}, {"compound_id": 3446456, "pref_name": "3-NITRO-6-PHENYL-2,7-DI(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDINE", "inchikey": "HLSUBFMQDKNUOA-UHFFFAOYSA-N", "inchi": 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"CC(C)N1C2CCC1CC(O)C2"}, {"compound_id": 3245131, "pref_name": "INDENE", "inchikey": "YBYIRNPNPLQARY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2", "smiles": "C1C=Cc2ccccc12"}, {"compound_id": 3447894, "pref_name": "ISOCEDRELONIC ACID", "inchikey": "ZRYVYOSSJNNBPN-HZGMAUDDSA-N", "inchi": "InChI=1S/C25H30O6/c1-21(2)17(26)5-7-22(3)16-10-15-14(13-6-8-30-11-13)9-18-24(15,31-18)12-23(16,4)25(29,19(21)22)20(27)28/h5-8,11,14-16,18-19,29H,9-10,12H2,1-4H3,(H,27,28)/t14-,15?,16+,18+,19?,22+,23-,24-,25?/m0/s1", "smiles": "CC1(C)C2[C@](C)(C=CC1=O)[C@H]3CC4[C@@H](C[C@H]5O[C@@]45C[C@]3(C)C2(O)C(=O)O)c6cocc6"}, {"compound_id": 3247370, "pref_name": "1-[2-[[1-(ETHOXYCARBONYL)BUTYL]AMINO]-1-OXOPROPYL]OCTAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID", "inchikey": "IPVQLZZIHOAWMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)", "smiles": "CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O"}, {"compound_id": 3429551, "pref_name": "STAUROSPORINE", "inchikey": "HKSZLNNOFSGOKW-FYTWVXJKSA-N", "inchi": "InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1", "smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35"}, {"compound_id": 3256883, "pref_name": "[D-LEU1,ADDA(O)5]MC-LR", "inchikey": "UHRXXXBMTGUEJZ-DWMFVRHXSA-N", "inchi": "InChI=1S/C52H78N10O13/c1-28(2)23-39-48(69)60-40(24-29(3)4)49(70)61-43(51(73)74)32(7)45(66)57-37(17-14-22-55-52(53)54)47(68)56-36(19-18-35(27-63)25-30(5)41(75-10)26-34-15-12-11-13-16-34)31(6)44(65)58-38(50(71)72)20-21-42(64)62(9)33(8)46(67)59-39/h11-13,15-16,18-19,25,27-32,36-41,43H,8,14,17,20-24,26H2,1-7,9-10H3,(H,56,68)(H,57,66)(H,58,65)(H,59,67)(H,60,69)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b19-18+,35-25-/t30-,31-,32-,36-,37-,38+,39+,40-,41-,43+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)CC(C)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C=O)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3239960, "pref_name": "4-METHYL-1-PHENYL-2-PENTANOL", "inchikey": "IUADYGVMSDKSMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3", "smiles": "CC(C)CC(O)Cc1ccccc1"}, {"compound_id": 3225362, "pref_name": "2,1,3-BENZOXADIAZOLE, 1-OXIDE", "inchikey": "OKEAMBAZBICIFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O2/c9-8-6-4-2-1-3-5(6)7-10-8/h1-4H", "smiles": "[O-][n+]1c2ccccc2no1"}, {"compound_id": 3243113, "pref_name": "(CHLOROMETHYL)DIMETHYLPHENYLSILANE", "inchikey": "RJCTVFQQNCNBHG-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13ClSi/c1-11(2,8-10)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3", "smiles": "ClC[Si](C=1C=CC=CC1)(C)C"}, {"compound_id": 3243458, "pref_name": "CARBONOCHLORIDIC ACID, 4-(1,1-DIMETHYLETHYL)PHENYL ESTER", "inchikey": "TZHHLZDMODPXGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13ClO2/c1-11(2,3)8-4-6-9(7-5-8)14-10(12)13/h4-7H,1-3H3", "smiles": "CC(C)(C)c1ccc(OC(=O)Cl)cc1"}, {"compound_id": 3429993, "pref_name": "1-(2,6-DIFLUOROPHENETHYL)-3-(THIAZOL-2-YL)THIOUREA ", "inchikey": "BLZZAJBLYALRNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11F2N3S2/c13-9-2-1-3-10(14)8(9)4-5-15-11(18)17-12-16-6-7-19-12/h1-3,6-7H,4-5H2,(H2,15,16,17,18)", "smiles": "Fc1cccc(F)c1CCNC(=S)Nc2nccs2"}, {"compound_id": 3209836, "pref_name": "BAMNIDAZOLE", "inchikey": "JOVXEDBYAWFQQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N4O4/c1-5-9-4-6(11(13)14)10(5)2-3-15-7(8)12/h4H,2-3H2,1H3,(H2,8,12)", "smiles": "Cc1ncc(n1CCOC(=O)N)[N+](=O)[O-]"}, {"compound_id": 3446750, "pref_name": "(2S,2'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-(3,4-DIMETHOXYPHENYL)THIAZOLIDIN-4-ONE)", "inchikey": "IECUCFUJAQYJLP-ZPGRZCPFSA-N", "inchi": "InChI=1S/C36H36N2O6S2/c1-41-29-17-11-25(19-31(29)43-3)35-37(33(39)21-45-35)27-13-7-23(8-14-27)5-6-24-9-15-28(16-10-24)38-34(40)22-46-36(38)26-12-18-30(42-2)32(20-26)44-4/h7-20,35-36H,5-6,21-22H2,1-4H3/t35-,36-/m0/s1", "smiles": "COc1ccc(cc1OC)[C@@H]2SCC(=O)N2c3ccc(CCc4ccc(cc4)N5[C@@H](SCC5=O)c6ccc(OC)c(OC)c6)cc3"}, {"compound_id": 3234363, "pref_name": "BENZOIC ACID, 4-BUTYL-, 2-METHYL-1,4-PHENYLENE ESTER", "inchikey": "NYWMWXDEVFKTJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32O4/c1-4-6-8-22-10-14-24(15-11-22)28(30)32-26-18-19-27(21(3)20-26)33-29(31)25-16-12-23(13-17-25)9-7-5-2/h10-20H,4-9H2,1-3H3", "smiles": "CCCCc1ccc(cc1)C(=O)Oc1ccc(OC(=O)c2ccc(CCCC)cc2)c(C)c1"}, {"compound_id": 3223384, "pref_name": "5-METHYLDIHYDROFOLATE", "inchikey": "YTLBDMYSBBVWCJ-ABLWVSNPSA-N", "inchi": "InChI=1S/C20H23N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,9,12-13,22H,6-8H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,25,26,31)/t12?,13-/m0/s1", "smiles": "CN1C(=CNC2=C1C(=O)N=C(N)N2)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O"}, {"compound_id": 3230819, "pref_name": "2,3,3,3-TETRAFLUORO-2-(1,1,2,2-TETRAFLUORO-2-(FLUOROSULPHONYL)ETHOXY)PROPIONYL FLUORIDE", "inchikey": "JJMSFRPBSYTEIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5F10O4S/c6-1(16)2(7,3(8,9)10)19-4(11,12)5(13,14)20(15,17)18", "smiles": "FC(=O)C(F)(OC(F)(F)C(F)(F)S(F)(=O)=O)C(F)(F)F"}, {"compound_id": 3223936, "pref_name": "9-BROMO-6\u00df-FLUORO-11\u00df,17,21-TRIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE", "inchikey": "WBGALRHCOHLGJC-QODHSQIYSA-N", "inchi": 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"(Z)-4-(2,4-DIFLUOROBENZYLIDENE)-2-(4-FLUOROPHENYL)-1-(2-OXO-2-PHENYLETHYLAMINO)-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "LTKFJJLVULHEIT-MTJSOVHGSA-N", "inchi": "InChI=1S/C24H16F3N3O2/c25-18-9-6-16(7-10-18)23-29-21(12-17-8-11-19(26)13-20(17)27)24(32)30(23)28-14-22(31)15-4-2-1-3-5-15/h1-13,28H,14H2/b21-12-", "smiles": "Fc1ccc(cc1)C2=N\\C(=C/c3ccc(F)cc3F)\\C(=O)N2NCC(=O)c4ccccc4"}, {"compound_id": 3254389, "pref_name": "QUINONAMID", "inchikey": "ZIEWAMOXCOLNSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl3NO3/c13-7-8(16-12(19)11(14)15)10(18)6-4-2-1-3-5(6)9(7)17/h1-4,11H,(H,16,19)", "smiles": "ClC(Cl)C(=O)NC1=C(Cl)C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3226297, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 3-(5-CHLORO-2-BENZOXAZOLYL)-7-(DIETHYLAMINO)-", "inchikey": "CBNSBRVOBGWOBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN2O3/c1-3-23(4-2)14-7-5-12-9-15(20(24)26-18(12)11-14)19-22-16-10-13(21)6-8-17(16)25-19/h5-11H,3-4H2,1-2H3", "smiles": "CCN(CC)c1cc2c(cc1)cc(c1nc3c(o1)ccc(Cl)c3)c(=O)o2"}, {"compound_id": 3239319, "pref_name": "SODIUM 1-ETHYL OXOSUCCINATE", "inchikey": "LNPFFSPJTLDKKL-UHFFFAOYSA-M", "inchi": "InChI=1/C6H8O5.Na/c1-2-11-6(10)4(7)3-5(8)9;/h2-3H2,1H3,(H,8,9);/q;+1/p-1", "smiles": "[Na+].O=C(OCC)C(=O)CC(=O)[O-]"}, {"compound_id": 3458213, "pref_name": "(Z)-2-(5-((6-((2-CHLOROBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "UMZZQQUJQYNSRZ-JMIUGGIZSA-N", "inchi": "InChI=1S/C23H16ClNO4S2/c24-19-4-2-1-3-17(19)13-29-18-8-7-15-9-14(5-6-16(15)11-18)10-20-22(28)25(12-21(26)27)23(30)31-20/h1-11H,12-13H2,(H,26,27)/b20-10-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4ccccc4Cl)ccc3c2)\\C1=O"}, {"compound_id": 3450042, "pref_name": "1,3,4,5-TETRA-O-ACETYL-2-DEOXY-2-N,N-DIMETHYLAMINO-D-GLUCOSE", "inchikey": "XNVREYOKHFADTF-XIHUBIEQSA-N", "inchi": "InChI=1S/C16H25NO9/c1-8(18)22-7-12-14(23-9(2)19)15(24-10(3)20)13(17(5)6)16(26-12)25-11(4)21/h12-16H,7H2,1-6H3/t12-,13-,14-,15-,16?/m1/s1", "smiles": 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"pref_name": "2-PROPENOIC ACID, 2-[METHYL[(UNDECAFLUOROPENTYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "FZWFDJBZTLTRGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10F11NO4S/c1-3-6(24)27-5-4-23(2)28(25,26)11(21,22)9(16,17)7(12,13)8(14,15)10(18,19)20/h3H,1,4-5H2,2H3", "smiles": "CN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3252228, "pref_name": "N-(4-HYDROXYPHENYL)-P-TOLUENESULPHONAMIDE", "inchikey": "GMOBYFRCKHKXDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO3S/c1-10-2-8-13(9-3-10)18(16,17)14-11-4-6-12(15)7-5-11/h2-9,14-15H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1ccc(O)cc1"}, {"compound_id": 3234948, "pref_name": "CONVALLATOXIN", "inchikey": "HULMNSIAKWANQO-JQKSAQOKSA-N", "inchi": "InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1", "smiles": "C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3433840, "pref_name": "TRIDECANAL", "inchikey": "BGEHHAVMRVXCGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3", "smiles": "CCCCCCCCCCCCC=O"}, {"compound_id": 3196568, "pref_name": "5-(BENZOYLAMINO)-3-[[4-[[4-CHLORO-6-[(4-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "PVHAXFGGALNEOZ-UHFFFAOYSA-N", "inchi": "InChI=1/C32H23ClN8O14S4/c33-30-37-31(34-18-6-9-20(10-7-18)56(44,45)46)39-32(38-30)35-19-8-11-22(24(14-19)58(50,51)52)40-41-27-25(59(53,54)55)13-17-12-21(57(47,48)49)15-23(26(17)28(27)42)36-29(43)16-4-2-1-3-5-16/h1-15,42H,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,34,35,37,38,39)", "smiles": "O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C(C=C3S(=O)(=O)O)NC=4N=C(Cl)N=C(N4)NC5=CC=C(C=C5)S(=O)(=O)O)C(O)=C21)S(=O)(=O)O)S(=O)(=O)O)C=6C=CC=CC6"}, {"compound_id": 3212857, "pref_name": "BENZENECARBOTHIOAMIDE, 4-METHOXY-", "inchikey": "WKWVTPKUHJOVTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NOS/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5H,1H3,(H2,9,11)", "smiles": "COc1ccc(cc1)C(=S)N"}, {"compound_id": 3122957, "pref_name": "ELBIMILAST", "inchikey": "JERXUPDBWDWFCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13Cl2FN4O2/c22-16-8-25-9-17(23)18(16)27-21(30)19(29)15-11-28(20-14(15)2-1-7-26-20)10-12-3-5-13(24)6-4-12/h1-9,11H,10H2,(H,25,27,30)", "smiles": "O=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ncccc12"}, {"compound_id": 3260123, "pref_name": "2-PROPENAMIDE, N-(1,1-DIMETHYL-3-OXOBUTYL)-N-(HYDROXYMETHYL)-", "inchikey": "WNUPGDZWJCHVAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO3/c1-5-9(14)11(7-12)10(3,4)6-8(2)13/h5,12H,1,6-7H2,2-4H3", "smiles": "CC(=O)CC(C)(C)N(CO)C(=O)C=C"}, {"compound_id": 3230084, "pref_name": "1-(3,4-DIHYDROXYPHENYL)-2-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)ETHAN-1-ONE", "inchikey": "MPHPDMUOEKCXGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O4/c1-25-19-5-3-2-4-15(19)21-10-8-20(9-11-21)13-18(24)14-6-7-16(22)17(23)12-14/h2-7,12,22-23H,8-11,13H2,1H3", "smiles": "COc1c(cccc1)N1CCN(CC(=O)c2ccc(O)c(O)c2)CC1"}, {"compound_id": 3232834, "pref_name": "SOLANID-5-EN-3-YL 2-O-(6-DEOXYHEXOPYRANOSYL)HEXOPYRANOSIDE (BETA1-CHACONINE)", "inchikey": "ZLSYCIYRYZUJCZ-MTXMLOAPSA-N", "inchi": "InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3/t18-,19+,20-,22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-/m0/s1", "smiles": "C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C"}, {"compound_id": 3208927, "pref_name": "2-AMINO-5-NITRO-4-(TRIFLUOROMETHYL)PHENOL", "inchikey": "FKHIQXACMFXULG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5F3N2O3/c8-7(9,10)3-1-4(11)6(13)2-5(3)12(14)15/h1-2,13H,11H2", "smiles": "c1c(c(cc(c1N)O)N(=O)=O)C(F)(F)F"}, {"compound_id": 2323996, "pref_name": "VILOXAZINE HYDROCHLORIDE", "inchikey": "HJOCKFVCMLCPTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO3.ClH/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11;/h3-6,11,14H,2,7-10H2,1H3;1H", "smiles": "CCOc1ccccc1OCC1CNCCO1.Cl"}, {"compound_id": 3255548, "pref_name": "PHOSPHINIC ACID, PHENYL-, SODIUM SALT", "inchikey": "OHIDUEQCSBPCMZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H5O2P/c7-9(8)6-4-2-1-3-5-6/h1-5H", "smiles": "[Na+].[O-][P+](=O)c1ccccc1"}, {"compound_id": 3458658, "pref_name": "3-ACETOXY-1-METHOXY-2-METHYLANTHRAQUINONE", "inchikey": "OAFGQNMHMMPUMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O5/c1-9-14(23-10(2)19)8-13-15(18(9)22-3)17(21)12-7-5-4-6-11(12)16(13)20/h4-8H,1-3H3", "smiles": "COc1c(C)c(OC(=O)C)cc2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3211822, "pref_name": "DIMETHYL 3,3'-DITHIODIPROPIONATE", "inchikey": "OSZKBWPMEPEYFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O4S2/c1-11-7(9)3-5-13-14-6-4-8(10)12-2/h3-6H2,1-2H3", "smiles": "COC(=O)CCSSCCC(=O)OC"}, {"compound_id": 3198210, "pref_name": "6-((1,4,5,6-TETRAHYDRO-4,6-DIOXO-1,3,5-TRIAZIN-2-YL)AMINO)HEXANOICACID", "inchikey": "UPPFGNUFAQBGNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N4O4/c14-6(15)4-2-1-3-5-10-7-11-8(16)13-9(17)12-7/h1-5H2,(H,14,15)(H3,10,11,12,13,16,17)", "smiles": "OC(=O)CCCCCNc1nc(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3451083, "pref_name": "N-(3,4-DIMETHOXYBENZYL)-1-NAPHTHAMIDE", "inchikey": "NNJXXFOTBRHUIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO3/c1-23-18-11-10-14(12-19(18)24-2)13-21-20(22)17-9-5-7-15-6-3-4-8-16(15)17/h3-12H,13H2,1-2H3,(H,21,22)", "smiles": "COc1ccc(CNC(=O)c2cccc3ccccc23)cc1OC"}, {"compound_id": 3216233, "pref_name": "9-FLUORO-11\u00df,17,21-TRIHYDROXY-16\u00df-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE 17-VALERATE", "inchikey": "QSZKFXMOBKKROF-YCUXZELOSA-N", "inchi": "InChI=1/C29H39FO7/c1-6-7-8-25(35)37-29(24(34)16-36-18(3)31)17(2)13-22-21-10-9-19-14-20(32)11-12-26(19,4)28(21,30)23(33)15-27(22,29)5/h11-12,14,17,21-23,33H,6-10,13,15-16H2,1-5H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CC(C)C(OC(=O)CCCC)(C(=O)COC(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3249648, "pref_name": "TRAMADOL MET 28 -616", "inchikey": "WXKCRTHRZKDXEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H42ClNO14/c1-30(2,29,12-14-7-4-5-10-28(14,40)13-8-6-9-15(11-13)41-3)24-21(18(33)19(34)22(42-24)25(36)37)43-27-20(35)16(31)17(32)23(44-27)26(38)39/h6,8-9,11,14,16-24,27,31-35,40H,4-5,7,10,12H2,1-3H3,(H,36,37)(H,38,39)", "smiles": "C1(O)(c2cc(OC)ccc2)C(CCCC1)CN(C3C(C(C(C(O3)C(O)=O)O)O)OC4OC(C(C(C4O)O)O)C(O)=O)(C)(Cl)C"}, {"compound_id": 2319202, "pref_name": "AMMONIUM TRICHLORO(DIOXOETHYLENE-O,O'-)TELLURATE", "inchikey": "ITUKXRCBQPSCQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4Cl2O2Te/c3-7(4)5-1-2-6-7/h1-2H2", "smiles": "Cl[Te]1(Cl)OCCO1"}, {"compound_id": 2324277, "pref_name": "PCO-371", "inchikey": "LDZJFVOUPUFOHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)", "smiles": "Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O"}, {"compound_id": 3204623, "pref_name": "((PERFLUOROOCTYL)ETHYL)DI(PROPAN-2-YL)SILANE", "inchikey": "BFRDVGYAJGMBJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F17Si/c1-7(2)34(8(3)4)6-5-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h7-8,34H,5-6H2,1-4H3", "smiles": "CC(C)[SiH](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C"}, {"compound_id": 3221793, "pref_name": "A-CYANO-3-PHENOXYBENZYL [1R-[1A(R*),3\u00df]]-3-(2,2-DICHLOROVINYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE", "inchikey": "KAATUXNTWXVJKI-HBFSDRIKSA-N", "inchi": "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2"}, {"compound_id": 3436078, "pref_name": "3-METHYL 5-PROPYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "DFVFTEOHTYJQPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3O4/c1-5-6-24-16(22)11-9(3)20-8(2)10(15(21)23-4)12(11)13-14(17)19-7-18-13/h7,12,20H,5-6H2,1-4H3,(H,18,19)", "smiles": "CCCOC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OC)C"}, {"compound_id": 3261146, "pref_name": "[DHA7]MC-FR", "inchikey": "CKQUGBQJZGUNMT-PLADHRKZSA-N", "inchi": "InChI=1S/C51H70N10O12/c1-28(25-29(2)40(73-7)27-35-17-12-9-13-18-35)20-21-36-30(3)43(63)59-38(49(69)70)22-23-41(62)55-32(5)45(65)56-33(6)46(66)60-39(26-34-15-10-8-11-16-34)48(68)61-42(50(71)72)31(4)44(64)58-37(47(67)57-36)19-14-24-54-51(52)53/h8-13,15-18,20-21,25,29-31,33,36-40,42H,5,14,19,22-24,26-27H2,1-4,6-7H3,(H,55,62)(H,56,65)(H,57,67)(H,58,64)(H,59,63)(H,60,66)(H,61,68)(H,69,70)(H,71,72)(H4,52,53,54)/b21-20+,28-25+/t29-,30-,31-,33+,36-,37-,38+,39-,40-,42+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3222392, "pref_name": "7-ACETYLINTERMEDINE", "inchikey": "RKDOFSJTBIDAHX-CYHLAULCSA-N", "inchi": "InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1", "smiles": "C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O"}, {"compound_id": 3230608, "pref_name": "2-AMINO-4-HYDROXYBENZOTHIAZOLE", "inchikey": "PFQJPSASUCHKRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2OS/c8-7-9-6-4(10)2-1-3-5(6)11-7/h1-3,10H,(H2,8,9)", "smiles": "Nc1nc2c(O)cccc2s1"}, {"compound_id": 3235018, "pref_name": "ETHYL 2-HYDROXY-2-METHYLBUTYRATE", "inchikey": "KIYWRWLZHQZKKD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O3/c1-4-7(3,9)6(8)10-5-2/h9H,4-5H2,1-3H3", "smiles": "O=C(OCC)C(O)(C)CC"}, {"compound_id": 3208228, "pref_name": "4-METHYLHEXAN-3-ONE", "inchikey": "ULPMRIXXHGUZFA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O/c1-4-6(3)7(8)5-2/h6H,4-5H2,1-3H3", "smiles": "O=C(CC)C(C)CC"}, {"compound_id": 2124128, "pref_name": "GRANISETRON HYDROCHLORIDE", "inchikey": "QYZRTBKYBJRGJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N4O.ClH/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17;/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23);1H", "smiles": "CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.Cl"}, {"compound_id": 3228088, "pref_name": "C15 AMPHOACETATES", "inchikey": "UFLMNSLYUFSYDF-UHFFFAOYSA-O", "inchi": "InChI=1S/C22H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-23-16-17-24(21,18-19-25)20-22(26)27/h25H,2-20H2,1H3/p+1", "smiles": "OCC[N+]1(CC(O)=O)CCN=C1CCCCCCCCCCCCCCC"}, {"compound_id": 3210833, "pref_name": "2-ETHYLHEXYL DIPHENYL PHOSPHITE", "inchikey": "XKZGIJICHCVXFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H27O3P/c1-3-5-12-18(4-2)17-21-24(22-19-13-8-6-9-14-19)23-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3", "smiles": "CCCCC(CC)COP(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3221600, "pref_name": "DIPROFENE", "inchikey": "VCDXCTJQXDUIIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29NOS/c1-3-15-23(16-4-2)17-18-24-22(25)21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3", "smiles": "CCCN(CCC)CCOC(=S)C(c1ccccc1)c2ccccc2"}, {"compound_id": 3195220, "pref_name": "PENTACOSAN-13-ONE", "inchikey": "VTPOKROHHTWTML-UHFFFAOYSA-N", "inchi": "InChI=1/C25H50O/c1-3-5-7-9-11-13-15-17-19-21-23-25(26)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3", "smiles": "O=C(CCCCCCCCCCCC)CCCCCCCCCCCC"}, {"compound_id": 3255427, "pref_name": "CHLORO(1-METHYLETHYL)MAGNESIUM", "inchikey": "GPIBKUJXKCEZOH-UHFFFAOYSA-M", "inchi": "InChI=1/C3H7.ClH.Mg/c1-3-2;;/h3H,1-2H3;1H;/q;;+1/p-1/rC3H7ClMg/c1-3(2)5-4/h3H,1-2H3", "smiles": "CC(C)[Mg]Cl"}, {"compound_id": 3437282, "pref_name": "5-CHLORO-3-(3-CHLORO-2-OXO-4-PHEYLAZETIDIN-1-YLIMINO)INDOLIN-2-ONE", "inchikey": "OCEUVHLZANAROC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl2N3O2/c18-10-6-7-12-11(8-10)14(16(23)20-12)21-22-15(13(19)17(22)24)9-4-2-1-3-5-9/h1-8,13,15H,(H,20,21,23)", "smiles": "ClC1C(N(\\N=C\\2/C(=O)Nc3ccc(Cl)cc23)C1=O)c4ccccc4"}, {"compound_id": 2322332, "pref_name": "AZD-4769", "inchikey": "JOIXGLLMSDPZDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27NO3S/c30-28(31)20-33-27(12-6-9-21-7-2-1-3-8-21)23-14-17-25(18-15-23)32-19-24-16-13-22-10-4-5-11-26(22)29-24/h1-5,7-8,10-11,13-18,27H,6,9,12,19-20H2,(H,30,31)", "smiles": "O=C(O)CSC(CCCc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1"}, {"compound_id": 3450733, "pref_name": "6-(4-CHLOROPHENYL)-4,5-DIHYDRO-4-(4-METHOXYPHENYL)-2HINDAZOL-3-OL", "inchikey": "RPKDFBKUMHXXST-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN2O2/c1-25-16-8-4-13(5-9-16)17-10-14(12-2-6-15(21)7-3-12)11-18-19(17)20(24)23-22-18/h2-9,11,17H,10H2,1H3,(H2,22,23,24)", "smiles": "COc1ccc(cc1)C2CC(=Cc3n[nH]c(O)c23)c4ccc(Cl)cc4"}, {"compound_id": 3450057, "pref_name": "(2S)-2-[(2S)-6-AMINO-2-[(2S)-2-[(2S)-6-AMINO-2-{[(1R,4S,7S,10S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-21-[(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANAMIDO]-27,57-BIS(4-AMINOBUTYL)-30-BENZYL-54-(3-CARBAMIMIDAMIDOPROPYL)-24-(2-CARBAMOYLETHYL)-13,51,74-TRIS(2-CARBOXYETHYL)-10,45-BIS(CARBOXYMETHYL)-39,48-BIS[(1R)-1-HYDROXYETHYL]-36,68-BIS(1H-INDOL-3-YLMETHYL)-33,71-BIS(2-METHYLPROPYL)-7-[2-(METHYLSULFANYL)ETHYL]-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-TRICOSAOXO-4-(PROPAN-2-YL)-18,19,62,63,78,79-HEXATHIA-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-TRICOSAAZATRICYCLO[40.34.4.2^{16,60}]DOOCTACONTAN-65-YL]FORMAMIDO}HEXANAMIDO]-3-(4-HYDROXYPHENYL)PROPANAMIDO]HEXANAMIDO]PENTANEDIOIC ACID", "inchikey": "BMZVQAWCJXIJDE-WMYNLDKDSA-N", "inchi": "InChI=1S/C160H233N39O47S7/c1-79(2)62-107-142(228)187-111(67-87-71-170-94-30-15-13-28-91(87)94)146(232)193-116(151(237)176-98(34-19-23-58-163)135(221)186-110(66-86-39-43-90(203)44-40-86)144(230)175-96(32-17-21-56-161)133(219)182-106(159(245)246)49-54-125(211)212)74-249-251-76-118-155(241)194-117-75-250-248-73-115(191-131(217)93(165)64-85-37-41-89(202)42-38-85)150(236)177-101(45-50-121(166)204)137(223)173-97(33-18-22-57-162)134(220)185-109(65-84-26-11-10-12-27-84)145(231)184-108(63-80(3)4)143(229)188-112(68-88-72-171-95-31-16-14-29-92(88)95)148(234)198-130(83(8)201)158(244)196-120(154(240)190-114(70-127(215)216)149(235)199-129(82(7)200)157(243)181-104(48-53-124(209)210)138(224)174-100(36-25-60-169-160(167)168)132(218)172-99(136(222)192-118)35-20-24-59-164)78-253-252-77-119(153(239)179-102(139(225)183-107)46-51-122(205)206)195-156(242)128(81(5)6)197-141(227)105(55-61-247-9)180-147(233)113(69-126(213)214)189-140(226)103(178-152(117)238)47-52-123(207)208/h10-16,26-31,37-44,71-72,79-83,93,96-120,128-130,170-171,200-203H,17-25,32-36,45-70,73-78,161-165H2,1-9H3,(H2,166,204)(H,172,218)(H,173,223)(H,174,224)(H,175,230)(H,176,237)(H,177,236)(H,178,238)(H,179,239)(H,180,233)(H,181,243)(H,182,219)(H,183,225)(H,184,231)(H,185,220)(H,186,221)(H,187,228)(H,188,229)(H,189,226)(H,190,240)(H,191,217)(H,192,222)(H,193,232)(H,194,241)(H,195,242)(H,196,244)(H,197,227)(H,198,234)(H,199,235)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,245,246)(H4,167,168,169)/t82-,83-,93+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,128+,129+,130+/m1/s1", "smiles": "CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]7CSSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc8c[nH]c9ccccc89)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC7=O)[C@@H](C)O)C(=O)N2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc%10ccc(O)cc%10)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O"}, {"compound_id": 3431325, "pref_name": "2,6-BIS(4-CHLOROBENZYLIDENE)CYCLOHEXANONE ", "inchikey": "MNFGLQYSNLSOHP-UNZYHPAISA-N", "inchi": "InChI=1S/C20H16Cl2O/c21-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)23)13-15-6-10-19(22)11-7-15/h4-13H,1-3H2/b16-12+,17-13+", "smiles": "Clc1ccc(\\C=C\\2/CCC\\C(=C/c3ccc(Cl)cc3)\\C2=O)cc1"}, {"compound_id": 3245477, "pref_name": "METHYLQUINOLINIC ACID, 2,3-DIMETHYL ESTER", "inchikey": "YLGIBCYHQZTFQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-10-7(6)9(12)14-2/h3-5H,1-2H3", "smiles": "COC(=O)c1cccnc1C(=O)OC"}, {"compound_id": 3193472, "pref_name": "SODIUM 2-(4-AMINOPHENYL)-5-METHYLBENZOTHIAZOLE-7-SULPHONATE", "inchikey": "BRWRYBIQAAMPGN-UHFFFAOYSA-M", "inchi": "InChI=1/C14H12N2O3S2.Na/c1-8-6-11-13(12(7-8)21(17,18)19)20-14(16-11)9-2-4-10(15)5-3-9;/h2-7H,15H2,1H3,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=C(C=C2N=C(SC21)C=3C=CC(N)=CC3)C"}, {"compound_id": 2321233, "pref_name": "BROMHEXINE", "inchikey": "OJGDCBLYJGHCIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3", "smiles": "CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1"}, {"compound_id": 3217684, "pref_name": "N-({4-[(5-BROMOPYRIMIDIN-2-YL)OXY]-3-METHYLPHENYL}CARBAMOYL)-2-(DIMETHYLAMINO)BENZAMIDE", "inchikey": "JNGQUJZDVFZPEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20BrN5O3/c1-13-10-15(8-9-18(13)30-21-23-11-14(22)12-24-21)25-20(29)26-19(28)16-6-4-5-7-17(16)27(2)3/h4-12H,1-3H3,(H2,25,26,28,29)", "smiles": "Cc1cc(ccc1Oc1ncc(cn1)Br)NC(=O)N=C(c1ccccc1N(C)C)O"}, {"compound_id": 2320061, "pref_name": "PENTOLINIUM", "inchikey": "XSBSKEQEUFOSDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2", "smiles": "C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1"}, {"compound_id": 3254205, "pref_name": "7,8-DIHYDRO-8-THIOXOGUANOSINE", "inchikey": "KZELNMSPWPFAEB-UMMCILCDSA-N", "inchi": "InChI=1/C10H13N5O5S/c11-9-13-6-3(7(19)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,19)", "smiles": "O=C1NC(=NC2=C1NC(=S)N2C3OC(CO)C(O)C3O)N"}, {"compound_id": 3426543, "pref_name": "ARECOLINE", "inchikey": "HJJPJSXJAXAIPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3", "smiles": "COC(=O)C1=CCCN(C)C1"}, {"compound_id": 3234517, "pref_name": "2-FORMAMIDOTHIAZOL-4-ACETIC ACID", "inchikey": "MXBRIEOXXKWWCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O3S/c9-3-7-6-8-4(2-12-6)1-5(10)11/h2-3H,1H2,(H,10,11)(H,7,8,9)", "smiles": "OC(=O)Cc1csc(NC=O)n1"}, {"compound_id": 3458723, "pref_name": "KAEMPFEROL 3-O-D-GALACTOSIDE", "inchikey": "JPUKWEQWGBDDQB-HBDJNLTOSA-N", "inchi": "InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21?/m1/s1", "smiles": "OC[C@H]1OC(OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@H]1O"}, {"compound_id": 2125348, "pref_name": "TAFAMIDIS", "inchikey": "TXEIIPDJKFWEEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)", "smiles": "O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1"}, {"compound_id": 3449228, "pref_name": "2-ISOPROPYL-4-METHYLPHENYL 3-(4-HYDROXY-3-METHOXYPHENYL)ACRYLATE", "inchikey": "LAKIWVOGSSMIMH-JXMROGBWSA-N", "inchi": "InChI=1S/C20H22O4/c1-13(2)16-11-14(3)5-9-18(16)24-20(22)10-7-15-6-8-17(21)19(12-15)23-4/h5-13,21H,1-4H3/b10-7+", "smiles": "COc1cc(\\C=C\\C(=O)Oc2ccc(C)cc2C(C)C)ccc1O"}, {"compound_id": 3242702, "pref_name": "DIBUTYL [[BIS[(2-ETHYLHEXYL)OXY]PHOSPHINOTHIOYL]THIO]SUCCINATE", "inchikey": "DHEMFBSSQAFTOU-UHFFFAOYSA-N", "inchi": "InChI=1/C28H55O6PS2/c1-7-13-17-24(11-5)22-33-35(36,34-23-25(12-6)18-14-8-2)37-26(28(30)32-20-16-10-4)21-27(29)31-19-15-9-3/h24-26H,7-23H2,1-6H3", "smiles": "O=C(OCCCC)CC(SP(=S)(OCC(CC)CCCC)OCC(CC)CCCC)C(=O)OCCCC"}, {"compound_id": 3212745, "pref_name": "BENZOIC ACID, 4-PENTYL-, 4-CYANOPHENYL ESTER", "inchikey": "WCCDNUMASFDPFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO2/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h6-13H,2-5H2,1H3", "smiles": "CCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N"}, {"compound_id": 3427447, "pref_name": "4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(3,5,5-TRIMETHYLHEXYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE ", "inchikey": "DVRJARPEZUOMAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H39N7O/c1-6-7-12-26-32-36(18-17-21(2)19-29(3,4)5)28(37)35(26)20-22-13-15-23(16-14-22)24-10-8-9-11-25(24)27-30-33-34-31-27/h8-11,13-16,21H,6-7,12,17-20H2,1-5H3,(H,30,31,33,34)", "smiles": "CCCCC1=NN(CCC(C)CC(C)(C)C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3449543, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(2-FLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "APJJZSIYMWLXEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10F3NO/c16-10-5-2-1-4-9(10)13-8-20-15(19-13)14-11(17)6-3-7-12(14)18/h1-7,13H,8H2", "smiles": "Fc1ccccc1C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3238503, "pref_name": "(S)-ALPHA-AMINO-3-HYDROXY-4-OXO-1(4H)-PYRIDYLPROPIONIC ACID", "inchikey": "WZNJWVWKTVETCG-YFKPBYRVSA-N", "inchi": "InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1", "smiles": "N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O"}, {"compound_id": 3262014, "pref_name": "3-[[2-[(3-CHLOROPHENYL)AMINO]-1-NAPHTHYL]AZO]-4-HYDROXYBENZENESULPHONAMIDE", "inchikey": "KZNQHKXOIQSWSL-UHFFFAOYSA-N", "inchi": "InChI=1/C22H17ClN4O3S/c23-15-5-3-6-16(12-15)25-19-10-8-14-4-1-2-7-18(14)22(19)27-26-20-13-17(31(24,29)30)9-11-21(20)28/h1-13,25,28H,(H2,24,29,30)", "smiles": "O=S(=O)(N)C1=CC=C(O)C(N=NC2=C(C=CC=3C=CC=CC32)NC=4C=CC=C(Cl)C4)=C1"}, {"compound_id": 3218778, "pref_name": "1,1'-OXYBISPENTADECANE", "inchikey": "YGUGZXZLWIADHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3437515, "pref_name": "2-[4-(1,3-BENZOXAZOL-2-YL)PIPERAZINE-1-YL]ETHANOL", "inchikey": "SCVGHKHLYYNGSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N3O2/c17-10-9-15-5-7-16(8-6-15)13-14-11-3-1-2-4-12(11)18-13/h1-4,17H,5-10H2", "smiles": "OCCN1CCN(CC1)c2oc3ccccc3n2"}, {"compound_id": 3439845, "pref_name": "1-(MORPHOLINOMETHYL)-3-(3-PHENETHYL-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YLIMINO)INDOLIN-2-ONE", "inchikey": "GRQIWKHIGJFMOB-QLYXXIJNSA-N", "inchi": "InChI=1S/C23H24N6O2S/c30-22-21(18-8-4-5-9-19(18)28(22)16-27-12-14-31-15-13-27)26-29-20(24-25-23(29)32)11-10-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,25,32)/b26-21-", "smiles": "O=C1N(CN2CCOCC2)c3ccccc3/C/1=N/N4C(=S)NN=C4CCc5ccccc5"}, {"compound_id": 3447499, "pref_name": "6-(4-ETHYLPIPERAZIN-1-YL)HEXYL 2,2-DIPHENYLPROPANOATE", "inchikey": "IZOVGRBAZLNFBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H38N2O2/c1-3-28-19-21-29(22-20-28)18-12-4-5-13-23-31-26(30)27(2,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17H,3-5,12-13,18-23H2,1-2H3", "smiles": "CCN1CCN(CCCCCCOC(=O)C(C)(c2ccccc2)c3ccccc3)CC1"}, {"compound_id": 2126365, "pref_name": "CYCLOBENZAPRINE", "inchikey": "JURKNVYFZMSNLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3", "smiles": "CN(C)CCC=C1c2ccccc2C=Cc2ccccc21"}, {"compound_id": 3258569, "pref_name": "PROPANENITRILE, 3-[(2-HYDROXYETHYL)(3-METHYLPHENYL)AMINO]-", "inchikey": "OSNNWHRYDJYFJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O/c1-11-4-2-5-12(10-11)14(8-9-15)7-3-6-13/h2,4-5,10,15H,3,7-9H2,1H3", "smiles": "Cc1cccc(c1)N(CCO)CCC#N"}, {"compound_id": 3258189, "pref_name": "PHENANTHRENE-9-CARBONITRILE", "inchikey": "CWFIYYOQYVYBPW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H9N/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-9H", "smiles": "N#CC1=CC=2C=CC=CC2C=3C=CC=CC13"}, {"compound_id": 3450190, "pref_name": "(R)-1-(1-PHENYLETHYL)-3-P-TOLYLUREA ", "inchikey": "WUGZOMQSZFLEKI-CYBMUJFWSA-N", "inchi": "InChI=1S/C16H18N2O/c1-12-8-10-15(11-9-12)18-16(19)17-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H2,17,18,19)/t13-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1ccc(C)cc1)c2ccccc2"}, {"compound_id": 3215530, "pref_name": "HYDROXYSENKIRKINE", "inchikey": "CRWHRMSWJOLABX-ALDMRGKESA-N", "inchi": "InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4+/t12-,15-,18-,19+,20?/m1/s1", "smiles": "C/C=C/1C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@]2([C@@H](CC3)OC1=O)O)C)(CO)O)C"}, {"compound_id": 3444153, "pref_name": "1-P-TOLYL-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "WWINDLUBNXLAAS-ZHACJKMWSA-N", "inchi": "InChI=1S/C25H29NO4/c1-17-6-8-18(9-7-17)21(27)11-10-20-22(28-3)16-23(29-4)24(25(20)30-5)19-12-14-26(2)15-13-19/h6-12,16H,13-15H2,1-5H3/b11-10+", "smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\\C=C\\C(=O)c3ccc(C)cc3"}, {"compound_id": 3254502, "pref_name": "ETHANOL, 2-(4-CHLOROPHENOXY)-", "inchikey": "GEGSSUSEWOHAFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2", "smiles": "OCCOc1ccc(Cl)cc1"}, {"compound_id": 3450868, "pref_name": "N-(4-(4-CYANOPHENOXY)BENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "SCCIYPDWOYRKCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N4O2/c1-3-17-12-20(25(2)24-17)21(26)23-14-16-6-10-19(11-7-16)27-18-8-4-15(13-22)5-9-18/h4-12H,3,14H2,1-2H3,(H,23,26)", "smiles": "CCc1cc(C(=O)NCc2ccc(Oc3ccc(cc3)C#N)cc2)n(C)n1"}, {"compound_id": 3193579, "pref_name": "4-CHLOROBENZOTHIAZOL-2(3H)-ONE", "inchikey": "MBFOZAKOORJAMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNOS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)", "smiles": "Clc1cccc2c1[nH]c(=O)s2"}, {"compound_id": 3435544, "pref_name": "ARACHIDIN-1", "inchikey": "YOWZUITYQFPEGQ-JLVHPEPXSA-N", "inchi": "InChI=1S/C19H20O4/c1-12(2)3-7-15-17(21)10-14(11-18(15)22)5-4-13-6-8-16(20)19(23)9-13/h3-12,20-23H,1-2H3/b5-4+,7-3+", "smiles": "CC(C)\\C=C\\c1c(O)cc(\\C=C\\c2ccc(O)c(O)c2)cc1O"}, {"compound_id": 3230744, "pref_name": "BENZALDEHYDE, 4-(ACETYLOXY)-", "inchikey": "SEVSMVUOKAMPDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3", "smiles": "CC(=O)Oc1ccc(C=O)cc1"}, {"compound_id": 3215505, "pref_name": "SODIUM PHENYLACETYL GLUTAMINE", "inchikey": "CXUBQERVBURFKG-LLVKDONJSA-N", "inchi": "InChI=1S/C14H17NO4/c15-13(17)7-6-11(14(18)19)9-12(16)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,15,17)(H,18,19)/t11-/m1/s1", "smiles": "[Na+].NC(=O)CC[C@H](CC(=O)Cc1ccccc1)C(O)=O"}, {"compound_id": 3255111, "pref_name": "(3BETA,5ALPHA,8ALPHA,22E)-5,8-EPIDIOXYERGOSTA-6,22-DIEN-3-OL", "inchikey": "VXOZCESVZIRHCJ-PHICIKCOSA-N", "inchi": "InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23?,24?,25+,26+,27+,28-/m0/s1", "smiles": "C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CCC3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C"}, {"compound_id": 3450182, "pref_name": "(R)-1-(1-PHENYLETHYL)-3-(3-(TRIFLUOROMETHYL)PHENYL)UREA ", "inchikey": "SEPMGTIGVSEYHA-LLVKDONJSA-N", "inchi": "InChI=1S/C16H15F3N2O/c1-11(12-6-3-2-4-7-12)20-15(22)21-14-9-5-8-13(10-14)16(17,18)19/h2-11H,1H3,(H2,20,21,22)/t11-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cccc(c1)C(F)(F)F)c2ccccc2"}, {"compound_id": 3220276, "pref_name": "CEFROTIL", "inchikey": "QFTZCQVZVRVDTD-DNVCBOLYSA-N", "inchi": "InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t15-,19-/m1/s1", "smiles": "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3ccc(cc3)C4=NCCCN4)SC1)C(=O)O"}, {"compound_id": 3451641, "pref_name": "(R)-2-((2S,3S,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-3-(3-METHOXYPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "YHUUAZVRHYXOKJ-JSFFLRCESA-N", "inchi": "InChI=1S/C15H19NO6S/c1-21-9-4-2-3-8(5-9)16-11(18)7-23-15(16)14-13(20)12(19)10(6-17)22-14/h2-5,10,12-15,17,19-20H,6-7H2,1H3/t10-,12-,13+,14+,15-/m1/s1", "smiles": "COc1cccc(c1)N2[C@H](SCC2=O)[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O"}, {"compound_id": 3428381, "pref_name": "N-{3-[3-BUTYL-4-(3-FLUORO-2'-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-4-TRIFLUOROMETHYL-PHENYL}-PROPIONAMIDE ", "inchikey": "UTHMGJDXHJNITH-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H37F4N5O6S/c1-6-8-13-29-40-43(27-19-23(39-30(44)7-2)16-17-25(27)34(36,37)38)32(46)42(29)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)50(47,48)41-31(45)49-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,39,44)(H,41,45)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CC)ccc4C(F)(F)F"}, {"compound_id": 3217760, "pref_name": "5-METHOXY-2-NITROBENZOIC ACID", "inchikey": "URADKXVAIGMTEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO5/c1-14-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "COc1ccc(c(c1)C([O-])=O)[N+]([O-])=O"}, {"compound_id": 3219372, "pref_name": "SARIN, (+)-", "inchikey": "DYAHQFWOVKZOOW-MRVPVSSYSA-N", "inchi": "InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1", "smiles": "CC(C)O[P@](C)(F)=O"}, {"compound_id": 3443514, "pref_name": "8-BROMO-4-METHYL-2-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)-1H-CYCLOPENTA[C]QUINOLINE-1,3(2H)-DIONE", "inchikey": "DEZUEZYHNHNNIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16BrN3O2/c1-8-15-16(12-7-11(20)5-6-13(12)21-8)19(25)17(18(15)24)14-9(2)22-23(4)10(14)3/h5-7,17H,1-4H3", "smiles": "Cc1nc2ccc(Br)cc2c3C(=O)C(C(=O)c13)c4c(C)nn(C)c4C"}, {"compound_id": 3225262, "pref_name": "6-CHLORO-N-(4-CHLORO-6-((3-METHOXYPROPYL)(2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)AMINO)-1,3,5-TRIAZIN-2-YL)-N,N'-BIS(3-METHOXYPROPYL)-N'-(2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "FCOVUJOIIADTQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H63Cl2N11O3/c1-33(2)21-25(22-34(3,4)45-33)47(15-12-18-50-9)29-39-27(37)41-31(43-29)49(17-14-20-52-11)32-42-28(38)40-30(44-32)48(16-13-19-51-10)26-23-35(5,6)46-36(7,8)24-26/h25-26,45-46H,12-24H2,1-11H3", "smiles": "COCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(nc(Cl)n1)N(CCCOC)c1nc(nc(Cl)n1)N(CCCOC)C1CC(C)(C)NC(C)(C)C1"}, {"compound_id": 3240218, "pref_name": "TRIBROMOFLUOROMETHANE", "inchikey": "IHZAEIHJPNTART-UHFFFAOYSA-N", "inchi": "InChI=1/CBr3F/c2-1(3,4)5", "smiles": "FC(Br)(Br)Br"}, {"compound_id": 3437029, "pref_name": "7-HYDROXY-2-(4-HYDROXYPHENYL)-5-METHOXY-8-(3-METHYLBUT-2-EN-2-YL)CHROMAN-4-ONE", "inchikey": "RWTFCZYTBQFIQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O5/c1-11(2)12(3)19-15(23)10-18(25-4)20-16(24)9-17(26-21(19)20)13-5-7-14(22)8-6-13/h5-8,10,17,22-23H,9H2,1-4H3", "smiles": "COc1cc(O)c(C(=C(C)C)C)c2OC(CC(=O)c12)c3ccc(O)cc3"}, {"compound_id": 3443195, "pref_name": "3-AMINOETHYL-2-PHENYL-1H-PYRROLO[3,2-C]PYRIDINE", "inchikey": "RDJXCVFVJCRJDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3/c16-8-6-12-13-10-17-9-7-14(13)18-15(12)11-4-2-1-3-5-11/h1-5,7,9-10,18H,6,8,16H2", "smiles": "NCCc1c([nH]c2ccncc12)c3ccccc3"}, {"compound_id": 3197309, "pref_name": "3A,4,5,6-TETRAHYDRO-2,2,3A-TRIMETHYLINDANCARBALDEHYDE", "inchikey": "GOWIYTQTDKCRDA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-12(2)9-13(3)7-5-4-6-10(13)11(12)8-14/h6,8,11H,4-5,7,9H2,1-3H3", "smiles": "O=CC1C2=CCCCC2(C)CC1(C)C"}, {"compound_id": 3427088, "pref_name": "PICROTOXININ", "inchikey": "PIMZUZSSNYHVCU-YKWPQBAZSA-N", "inchi": "InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1", "smiles": "CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@]35C"}, {"compound_id": 3432782, "pref_name": "CEDROL", "inchikey": "SVURIXNDRWRAFU-OGMFBOKVSA-N", "inchi": "InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1", "smiles": "C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)O"}, {"compound_id": 3228563, "pref_name": "TRICHLORO(METHYL)SILANE", "inchikey": "JLUFWMXJHAVVNN-UHFFFAOYSA-N", "inchi": "InChI=1/CH3Cl3Si/c1-5(2,3)4/h1H3", "smiles": "Cl[Si](Cl)(Cl)C"}, {"compound_id": 2125298, "pref_name": "STANOZOLOL", "inchikey": "LKAJKIOFIWVMDJ-IYRCEVNGSA-N", "inchi": "InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1", "smiles": "C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O"}, {"compound_id": 3260167, "pref_name": "(CHLOROMETHOXYMETHYL)BENZENE", "inchikey": "YVBSAPDHRXHFHV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9ClO/c1-10-8(9)7-5-3-2-4-6-7/h2-6,8H,1H3", "smiles": "ClC(OC)C=1C=CC=CC1"}, {"compound_id": 3219492, "pref_name": "NORCOCAINE", "inchikey": "AYDBLCSLKNTEJL-RFQIPJPRSA-N", "inchi": "InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1", "smiles": "COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C1=CC=CC=C1)N2"}, {"compound_id": 3434314, "pref_name": "(E/Z)-13-(2-(3-CHLOROPHENOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "JKWRBSJFGNHITP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32ClNO5/c24-19-11-9-14-21(17-19)29-18-23(27)30-25-20-12-7-5-3-1-2-4-6-8-15-22(26)28-16-10-13-20/h9,11,14,17H,1-8,10,12-13,15-16,18H2", "smiles": "Clc1cccc(OCC(=O)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2)c1"}, {"compound_id": 2322008, "pref_name": "GLUCONOLACTONE", "inchikey": "PHOQVHQSTUBQQK-SQOUGZDYSA-N", "inchi": "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1", "smiles": "O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"}, {"compound_id": 3262234, "pref_name": "3,4-DIHYDRO-2-METHOXY-2H-PYRAN", "inchikey": "XCYWUZHUTJDTGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-7-6-4-2-3-5-8-6/h3,5-6H,2,4H2,1H3", "smiles": "COC1CCC=CO1"}, {"compound_id": 3226053, "pref_name": "BARIUM BIS[2-[(2-HYDROXYNAPHTHYL)AZO]NAPHTHALENESULPHONATE]", "inchikey": "LFZDEAVRTJKYAF-UHFFFAOYSA-L", "inchi": "InChI=1/2C20H14N2O4S.Ba/c2*23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h2*1-12,23H,(H,24,25,26);/q;;+2/p-2", "smiles": "[Ba+2].O=S(=O)([O-])C1=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=CC=4C=CC=CC41.O=S(=O)([O-])C1=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=CC=4C=CC=CC41"}, {"compound_id": 3443177, "pref_name": "3-HYDROXY-4-(4-METHOXYBENZYLIDENEAMINO)NAPHTHALENE-1-SULFONIC ACID", "inchikey": "MRGIBIQVKAGQFJ-YBFXNURJSA-N", "inchi": "InChI=1S/C18H15NO5S/c1-24-13-8-6-12(7-9-13)11-19-18-15-5-3-2-4-14(15)17(10-16(18)20)25(21,22)23/h2-11,20H,1H3,(H,21,22,23)/b19-11+", "smiles": "COc1ccc(\\C=N\\c2c(O)cc(c3ccccc23)S(=O)(=O)O)cc1"}, {"compound_id": 3220224, "pref_name": "ETHYL 2-ACETYLDECANOATE", "inchikey": "APTZVOCKCUIHMY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O3/c1-4-6-7-8-9-10-11-13(12(3)15)14(16)17-5-2/h13H,4-11H2,1-3H3", "smiles": "O=C(OCC)C(C(=O)C)CCCCCCCC"}, {"compound_id": 3196157, "pref_name": "2-CHLORO-1-(2-CHLOROPROPOXY)PROPANE", "inchikey": "LTJNJOSNHALAPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl2O/c1-5(7)3-9-4-6(2)8/h5-6H,3-4H2,1-2H3", "smiles": "CC(Cl)COCC(C)Cl"}, {"compound_id": 3459636, "pref_name": "(5-AMINO-4-ETHYLESTER-1H-PYRAZOL-1-YL)(2-PHENYLTHIAZOLE-4-YL)-METHANONE", "inchikey": "YZVDSTUGNPKSMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4O3S/c1-2-23-16(22)11-8-18-20(13(11)17)15(21)12-9-24-14(19-12)10-6-4-3-5-7-10/h3-9H,2,17H2,1H3", "smiles": "CCOC(=O)c1cnn(C(=O)c2csc(n2)c3ccccc3)c1N"}, {"compound_id": 3214514, "pref_name": "6-HYDROXYHUPERZINE A", "inchikey": "WFICABZBCMBKJQ-DYAREHIISA-N", "smiles": "C/C=C/1[C@H]2C=C(C)C[C@@]1(c1ccc(nc1[C@@H]2O)O)N"}, {"compound_id": 3454460, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-2-CYANO-3-METHYLBUTANAMIDE", "inchikey": "YDQNLRBCFWUVAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17ClN2O/c1-9(2)13(8-16)14(18)17-10(3)11-4-6-12(15)7-5-11/h4-7,9-10,13H,1-3H3,(H,17,18)", "smiles": "CC(C)C(C#N)C(=O)NC(C)c1ccc(Cl)cc1"}, {"compound_id": 3444432, "pref_name": "RAC-2-(BENZO[D][1,3]DIOXOL-5-YL)-N-(2-METHOXY-4-METHYLPHENYLSULFONYL)-2-(6-(METHOXYMETHYL)-1-METHYL-1H-INDOL-3-YL)ACETAMIDE", "inchikey": "PKHUJBTZRIYKHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N2O7S/c1-17-5-10-26(25(11-17)35-4)38(32,33)29-28(31)27(19-7-9-23-24(13-19)37-16-36-23)21-14-30(2)22-12-18(15-34-3)6-8-20(21)22/h5-14,27H,15-16H2,1-4H3,(H,29,31)", "smiles": "COCc1ccc2c(cn(C)c2c1)C(C(=O)NS(=O)(=O)c3ccc(C)cc3OC)c4ccc5OCOc5c4"}, {"compound_id": 3431931, "pref_name": "SID17507359 ", "inchikey": "PUPGKKCPLWYJLH-MUPYBJATSA-N", "inchi": "InChI=1S/C28H27NO3/c1-31-26-12-8-21(9-13-26)16-24-19-29(18-23-6-4-3-5-7-23)20-25(28(24)30)17-22-10-14-27(32-2)15-11-22/h3-17H,18-20H2,1-2H3/b24-16+,25-17+", "smiles": "COc1ccc(\\C=C\\2/CN(Cc3ccccc3)C\\C(=C/c4ccc(OC)cc4)\\C2=O)cc1"}, {"compound_id": 3442996, "pref_name": "1-CYCLOBUTYL-7-(4-ETHYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "CWZYCFCOCREQRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-2-21-8-10-22(11-9-21)15-6-7-16-18(12-15)23(14-4-3-5-14)13-17(19(16)24)20(25)26/h6-7,12-14H,2-5,8-11H2,1H3,(H,25,26)", "smiles": "CCN1CCN(CC1)c2ccc3C(=O)C(=CN(C4CCC4)c3c2)C(=O)O"}, {"compound_id": 3442933, "pref_name": "4-(1H-BENZO[G]PYRAZOLO[3,4-B]QUINOLINE-3-YLAZO)-2-(3-CHLORO-PHENYL)-5-METHYL-2,4-DIHYDRO-PYRAZOL-3-ONE", "inchikey": "CCDIXIVNIVLBFQ-ORIPQNMZSA-N", "inchi": "InChI=1S/C24H16ClN7O/c1-13-21(24(33)32(31-13)20-9-5-4-8-18(20)25)27-29-23-17-11-16-10-14-6-2-3-7-15(14)12-19(16)26-22(17)28-30-23/h2-12,21H,1H3,(H,26,28,30)/b29-27+", "smiles": "CC1=NN(C(=O)C1N=Nc2n[nH]c3nc4cc5ccccc5cc4cc23)c6ccccc6Cl"}, {"compound_id": 3211698, "pref_name": "VINYL ISOBUTYL ETHER", "inchikey": "OZCMOJQQLBXBKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-4-7-5-6(2)3/h4,6H,1,5H2,2-3H3", "smiles": "CC(C)COC=C"}, {"compound_id": 3257089, "pref_name": "2-HYDROXY-10-UNDECENOIC ACID", "inchikey": "NOAFRVYUFCNMLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O3/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h2,10,12H,1,3-9H2,(H,13,14)", "smiles": "O=C(O)C(O)CCCCCCCC=C"}, {"compound_id": 2127988, "pref_name": "RADIPRODIL", "inchikey": "GKGRZLGAQZPEHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)", "smiles": "O=C(Nc1ccc2nc(O)oc2c1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1"}, {"compound_id": 3427553, "pref_name": "4-DAMP", "inchikey": "WWJHRSCUAQPFQO-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H26NO2.HI/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19-20H,13-16H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].C[N+]1(C)CCC(CC1)OC(=O)C(c2ccccc2)c3ccccc3"}, {"compound_id": 3200002, "pref_name": "1,1,2,2-TETRACHLORO-1,2-DIMETHYLDISILANE", "inchikey": "JTBAMRDUGCDKMS-UHFFFAOYSA-N", "inchi": "InChI=1/C2H6Cl4Si2/c1-7(3,4)8(2,5)6/h1-2H3", "smiles": "Cl[Si](Cl)(C)[Si](Cl)(Cl)C"}, {"compound_id": 2319908, "pref_name": "OMIPALISIB", "inchikey": "CGBJSGAELGCMKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3", "smiles": "COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F"}, {"compound_id": 3238234, "pref_name": "OXYBIS(PROPANE-3,1-DIYL) DIBENZOATE", "inchikey": "BYQDGAVOOHIJQS-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C(=O)OCCCOCCCOC(=O)C2=CC=CC=C2"}, {"compound_id": 3201914, "pref_name": "ETHYL 2-((2-((METHYLSULPHONYL)AMINO)BENZOYL)AMINO)BENZOATE", "inchikey": "MHDUPYHBAPIONE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O5S/c1-3-24-17(21)13-9-5-6-10-14(13)18-16(20)12-8-4-7-11-15(12)19-25(2,22)23/h4-11,19H,3H2,1-2H3,(H,18,20)", "smiles": "CCOC(=O)c1c(NC(=O)c2c(NS(=O)(=O)C)cccc2)cccc1"}, {"compound_id": 3434934, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "CWOAJRCFMNYRRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F3IN3O2S/c1-20(2,11-31-3)28-19(30)17-14(5-4-6-16(17)25)18(29)27-13-8-7-12(10-26)15(9-13)21(22,23)24/h4-9H,11H2,1-3H3,(H,27,29)(H,28,30)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F"}, {"compound_id": 3248748, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 2 EO", "inchikey": "PNEBIBMOAYOHAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-21-22-31-20-18-26(29)32-24-25(28)23-27/h25,27-28H,2-24H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3208995, "pref_name": "8-HYDROXY-2,3,7-TRICDD", "inchikey": "PMDIZNYHSROIKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O3/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4,16H", "smiles": "c1c(c(cc2c1Oc1cc(c(cc1O2)O)Cl)Cl)Cl"}, {"compound_id": 3457909, "pref_name": "(Z)-2-(5-((6-((2,4-DICHLOROBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "VUEXRZWTVAYKCX-ZBKNUEDVSA-N", "inchi": "InChI=1S/C23H15Cl2NO4S2/c24-17-5-3-16(19(25)10-17)12-30-18-6-4-14-7-13(1-2-15(14)9-18)8-20-22(29)26(11-21(27)28)23(31)32-20/h1-10H,11-12H2,(H,27,28)/b20-8-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2)\\C1=O"}, {"compound_id": 3247556, "pref_name": "(1,3-DIPHENYLBUTYL)-M-XYLENE", "inchikey": "JMOHOFZVQVOTEN-UHFFFAOYSA-N", "inchi": "InChI=1/C24H26/c1-18-11-10-12-19(2)24(18)23(22-15-8-5-9-16-22)17-20(3)21-13-6-4-7-14-21/h4-16,20,23H,17H2,1-3H3", "smiles": "C=1C=CC(=CC1)C(C=2C(=CC=CC2C)C)CC(C=3C=CC=CC3)C"}, {"compound_id": 3449494, "pref_name": "(R)-1-(3-BROMOPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "DQVFNBCCJWNBFY-LLVKDONJSA-N", "inchi": "InChI=1S/C15H15BrN2O/c1-11(12-6-3-2-4-7-12)17-15(19)18-14-9-5-8-13(16)10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cccc(Br)c1)c2ccccc2"}, {"compound_id": 3222997, "pref_name": "KOKUSAGININE", "inchikey": "JBRXRVFXQIKPEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3", "smiles": "COC1=C(OC)C=C2C(OC)=C3C=COC3=NC2=C1"}, {"compound_id": 3202254, "pref_name": "5-((4-AMINOCYCLOHEXYL)METHYL)-O-TOLUIDINE", "inchikey": "JXKCXZZWQAMWAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2/c1-10-2-3-12(9-14(10)16)8-11-4-6-13(15)7-5-11/h2-3,9,11,13H,4-8,15-16H2,1H3/t11-,13+", "smiles": "Cc1c(N)cc(CC2CCC(N)CC2)cc1"}, {"compound_id": 3433175, "pref_name": "O,O-DIMETHYL ALPHA-(4-BROMOPHENOXYACETOXY)ETHYLPHOSPHONATE", "inchikey": "ZXHKDFVCNGRCND-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16BrO6P/c1-9(20(15,16-2)17-3)19-12(14)8-18-11-6-4-10(13)5-7-11/h4-7,9H,8H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1ccc(Br)cc1"}, {"compound_id": 3195856, "pref_name": "3,5-DIBROMOBENZENE-1,2-DIAMINE DIHYDROCHLORIDE", "inchikey": "XCKKOBMMDBZIKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6Br2N2.2ClH/c7-3-1-4(8)6(10)5(9)2-3;;/h1-2H,9-10H2;2*1H", "smiles": "Cl.Cl.BrC=1C=C(Br)C(N)=C(N)C1"}, {"compound_id": 3429613, "pref_name": "(2R,3R,4S,5R)-2-(6-(2-FLUOROBENZYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "ATKZJNQAGIWLJE-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H18FN5O4/c18-10-4-2-1-3-9(10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccccc4F)ncnc23"}, {"compound_id": 3452823, "pref_name": "ETHYL(2S)-1-{[1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}TETRAHYDRO-1H-2-PYRROLECARBOXYLATE", "inchikey": "LQGWNVCJKAQQJB-HNNXBMFYSA-N", "inchi": "InChI=1S/C20H21F3N2O4/c1-3-24-11-14(18(27)25-9-5-6-15(25)19(28)29-4-2)17(26)13-8-7-12(10-16(13)24)20(21,22)23/h7-8,10-11,15H,3-6,9H2,1-2H3/t15-/m0/s1", "smiles": "CCOC(=O)[C@@H]1CCCN1C(=O)C2=CN(CC)c3cc(ccc3C2=O)C(F)(F)F"}, {"compound_id": 3241490, "pref_name": "BENZENESULFONIC ACID, 4-[[4-[[2-METHYL-4-[[(4-METHYLPHENYL)SULFONYL]OXY]PHENYL]AZO]PHENYL]AMINO]-3-NITRO-", "inchikey": "KGSAVDJVMKFBJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N4O8S2/c1-17-3-10-22(11-4-17)40(36,37)38-21-9-13-24(18(2)15-21)29-28-20-7-5-19(6-8-20)27-25-14-12-23(39(33,34)35)16-26(25)30(31)32/h3-16,27H,1-2H3,(H,33,34,35)/b29-28-", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc1cc(C)c(cc1)N=Nc1ccc(Nc2c(cc(cc2)S(=O)(=O)O)[N+](=O)[O-])cc1"}, {"compound_id": 3228046, "pref_name": "NAPHTHALENE-1,8:4,5-TETRACARBOXYLIC DIANHYDRIDE", "inchikey": "YTVNOVQHSGMMOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4O6/c15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11/h1-4H", "smiles": "O=C1OC(=O)c2ccc3C(=O)OC(=O)c4ccc1c2c34"}, {"compound_id": 3203924, "pref_name": "17-HYDROXYPREGN-5-ENE-3,20-DIONE CYCLIC BIS(ETHYLENE ACETAL)", "inchikey": "KARXFOGOCKEIEE-UHFFFAOYSA-N", "inchi": "InChI=1/C25H38O5/c1-21-10-11-24(29-14-15-30-24)16-17(21)4-5-18-19(21)6-8-22(2)20(18)7-9-25(22,26)23(3)27-12-13-28-23/h4,18-20,26H,5-16H2,1-3H3", "smiles": "OC1(CCC2C3CC=C4CC5(OCCO5)CCC4(C)C3CCC21C)C6(OCCO6)C"}, {"compound_id": 3226077, "pref_name": "3-THIAZOLIDINEACETIC ACID, 5-[(3-ETHYL-2(3H)-BENZOXAZOLYLIDENE)ETHYLIDENE]-4-OXO-2-THIOXO-", "inchikey": "QWFJNAHLMKUKHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O4S2/c1-2-17-10-5-3-4-6-11(10)22-13(17)8-7-12-15(21)18(9-14(19)20)16(23)24-12/h3-8H,2,9H2,1H3,(H,19,20)/b12-7+,13-8-", "smiles": "CCn1/c(=C/C=C2/SC(=S)N(CC(=O)O)C2=O)/oc2c1cccc2"}, {"compound_id": 3441025, "pref_name": "METHYL 3-(2-METHOXYPHENYL)PROPANOATE", "inchikey": "BJDNTBIPIZYXPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-13-10-6-4-3-5-9(10)7-8-11(12)14-2/h3-6H,7-8H2,1-2H3", "smiles": "COC(=O)CCc1ccccc1OC"}, {"compound_id": 3238385, "pref_name": "5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE", "inchikey": "BADXJIPKFRBFOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3", "smiles": "CC1(C)CC(=O)CC(=O)C1"}, {"compound_id": 2124113, "pref_name": "GLUTETHIMIDE", "inchikey": "JMBQKKAJIKAWKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)", "smiles": "CCC1(c2ccccc2)CCC(=O)NC1=O"}, {"compound_id": 3242390, "pref_name": "2-(ETHYLSULPHONYL)BENZOTHIAZOL-6-AMINE", "inchikey": "RLCODDFEMWRRJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O2S2/c1-2-15(12,13)9-11-7-4-3-6(10)5-8(7)14-9/h3-5H,2,10H2,1H3", "smiles": "CCS(=O)(=O)c1nc2c(s1)cc(N)cc2"}, {"compound_id": 3430590, "pref_name": "14-DEOXYCOLEON U", "inchikey": "QDFALZMZLBCVCD-HXUWFJFHSA-N", "inchi": "InChI=1S/C20H26O4/c1-10(2)11-9-12-13(16(23)14(11)21)20(5)8-6-7-19(3,4)18(20)17(24)15(12)22/h9-10,21,23-24H,6-8H2,1-5H3/t20-/m1/s1", "smiles": "CC(C)c1cc2C(=O)C(=C3C(C)(C)CCC[C@]3(C)c2c(O)c1O)O"}, {"compound_id": 3205179, "pref_name": "2,3,5-TRIBROMO-4-CHLORO-6-METHYLPHENOL", "inchikey": "DUSUUBJAFMIHQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Br3ClO/c1-2-3(8)6(11)4(9)5(10)7(2)12/h12H,1H3", "smiles": "Cc1c(Br)c(Cl)c(Br)c(Br)c1O"}, {"compound_id": 2321519, "pref_name": "METFORMIN XR", "inchikey": "LJVNRPAERZRHDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N5/c1-8-4(7)9(2)3(5)6/h1-2H3,(H3,5,6)(H2,7,8)", "smiles": "C/N=C(\\N)N(C)C(=N)N"}, {"compound_id": 3225334, "pref_name": "DISODIUM 4-AMINO-3-[[4-[5-[(2,4-DIAMINO-5-METHYLPHENYL)AZO]-1H-BENZIMIDAZOL-2-YL]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "CJVRPDGCCFVVGD-UHFFFAOYSA-L", "inchi": "InChI=1/C36H29N11O7S2.2Na/c1-18-13-27(25(38)17-24(18)37)45-44-23-11-12-26-28(16-23)41-36(40-26)19-7-9-22(10-8-19)43-46-33-29(55(49,50)51)14-20-15-30(56(52,53)54)34(35(48)31(20)32(33)39)47-42-21-5-3-2-4-6-21;;/h2-17,48H,37-39H2,1H3,(H,40,41)(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)c7cc2cc(c(N=Nc1ccccc1)c(O)c2c(N)c7N=Nc3ccc(cc3)c4nc5ccc(cc5n4)N=Nc6cc(C)c(N)cc6N)S([O-])(=O)=O"}, {"compound_id": 3450228, "pref_name": "2-(3-FLUOROPHENYL)-5-METHYLBENZO[D]OXAZOLE", "inchikey": "LUSIIJFIHNMOLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10FNO/c1-9-5-6-13-12(7-9)16-14(17-13)10-3-2-4-11(15)8-10/h2-8H,1H3", "smiles": "Cc1ccc2oc(nc2c1)c3cccc(F)c3"}, {"compound_id": 2318640, "pref_name": "SODIUM FLUORIDE F 18", "inchikey": "PUZPDOWCWNUUKD-ULWFUOSBSA-M", "inchi": "InChI=1S/FH.Na/h1H;/q;+1/p-1/i1-1;", "smiles": "[18F-].[Na+]"}, {"compound_id": 3432705, "pref_name": "(2E)-3-(2-CHLORO-7-METHYLQUINOLIN-3-YL)-1-(4-METHYLTHIEN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "PIUHKZPPZDLPLB-AATRIKPKSA-N", "inchi": "InChI=1S/C18H14ClNOS/c1-11-3-4-13-9-14(18(19)20-15(13)7-11)5-6-16(21)17-8-12(2)10-22-17/h3-10H,1-2H3/b6-5+", "smiles": "Cc1ccc2cc(\\C=C\\C(=O)c3cc(C)cs3)c(Cl)nc2c1"}, {"compound_id": 3441998, "pref_name": "(E)-2-CYANO-N'-(((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYLENE)ACETOHYDRAZIDE", "inchikey": "SUSOOMYACNCGOV-BKXMXULZSA-N", "inchi": "InChI=1S/C17H17N3O4/c1-17-6-2-3-11(9-19-20-13(21)4-7-18)14(17)16(22)24-15(17)12-5-8-23-10-12/h5,8-10,15H,2-4,6H2,1H3,(H,20,21)/b19-9+/t15-,17+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)\\C=N\\NC(=O)CC#N"}, {"compound_id": 3454536, "pref_name": "(22R,23R)-3ALPHA-AZIDO-22,23-DIHYDROXY-5ALPHA-STIGMASTAN-6-ONE", "inchikey": "BASJSWZPSYWNEO-CRZFLPRVSA-N", "inchi": "InChI=1S/C29H49N3O3/c1-7-19(16(2)3)27(35)26(34)17(4)21-8-9-22-20-15-25(33)24-14-18(31-32-30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,34-35H,7-15H2,1-6H3/t17-,18+,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1", "smiles": "CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)N=[N+]=[N-]"}, {"compound_id": 3455490, "pref_name": "N-(1-((6-CHLORO-5-NITROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "CXXGDPNBMSXXBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClN6O4/c10-8-7(15(17)18)3-6(4-12-8)5-14-2-1-11-9(14)13-16(19)20/h3-4H,1-2,5H2,(H,11,13)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1Cc2cnc(Cl)c(c2)[N+](=O)[O-]"}, {"compound_id": 3458183, "pref_name": "2,6-DIMETHOXY-4-HIDROXYBENZALDEHYDE-4-PHENYLSEMICARBAZONE", "inchikey": "TWEYCGGKJWUTOY-LICLKQGHSA-N", "inchi": "InChI=1S/C16H17N3O4/c1-22-14-8-12(20)9-15(23-2)13(14)10-17-19-16(21)18-11-6-4-3-5-7-11/h3-10,20H,1-2H3,(H2,18,19,21)/b17-10+", "smiles": "COc1cc(O)cc(OC)c1\\C=N\\NC(=O)Nc2ccccc2"}, {"compound_id": 3193645, "pref_name": "MELEAGRIN", "inchikey": "JTJJJLSLKZFEPJ-ZAYCRUKZSA-N", "inchi": "InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1", "smiles": "CC(C)(C=C)C12C=C(C(=O)N3C1(NC(=O)C3=CC4=CN=CN4)N(C5=CC=CC=C25)OC)O"}, {"compound_id": 2125663, "pref_name": "ABP-700", "inchikey": "DRAFVCKNYNQOKR-GFCCVEGCSA-N", "inchi": "InChI=1S/C17H18N2O4/c1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2/h3-7,10-12H,8-9H2,1-2H3/t12-/m1/s1", "smiles": "COC(=O)C1(OC(=O)c2cncn2[C@H](C)c2ccccc2)CC1"}, {"compound_id": 3196483, "pref_name": "THYMOQUINOL", "inchikey": "OQIOHYHRGZNZCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3", "smiles": "CC(C)c1cc(c(C)cc1O)O"}, {"compound_id": 3195983, "pref_name": "S-[1-METHYL-1-(4-METHYL-2-OXOCYCLOHEXYL)ETHYL] ETHANETHIOATE", "inchikey": "ICHFAYSVCHABJK-LHIURRSHSA-N", "inchi": "InChI=1S/C12H20O2S/c1-8-5-6-10(11(13)7-8)12(3,4)14-9(2)15/h8,10H,5-7H2,1-4H3/t8?,10-/m1/s1", "smiles": "CC1CC[C@H](C(=O)C1)C(C)(C)OC(C)=S"}, {"compound_id": 3217939, "pref_name": "GLYCINE, N-[2-(CARBOXYMETHOXY)ETHYL]-N-[2-[(1-OXODODECYL)AMINO]ETHYL]-, DISODIUM SALT", "inchikey": "QKQCPXJIOJLHAL-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H38N2O6/c1-2-3-4-5-6-7-8-9-10-11-18(23)21-12-13-22(16-19(24)25)14-15-28-17-20(26)27/h2-17H2,1H3,(H,21,23)(H,24,25)(H,26,27)", "smiles": "[Na+].[Na+].CCCCCCCCCCCC(=O)NCCN(CCOCC(=O)[O-])CC(=O)[O-]"}, {"compound_id": 3203771, "pref_name": "ISOPROPYLHYDRAZINE MONOHYDROCHLORIDE", "inchikey": "ILULYDJFTJKQAP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H10N2.ClH/c1-3(2)5-4;/h3,5H,4H2,1-2H3;1H", "smiles": "Cl.NNC(C)C"}, {"compound_id": 3440588, "pref_name": "(+/-)-1-(3-CHLOROPHENYL)PROPAN-1-OL", "inchikey": "APYGJPRINQKIQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9,11H,2H2,1H3", "smiles": "CCC(O)c1cccc(Cl)c1"}, {"compound_id": 3230716, "pref_name": "C10 ALCOHOL, 7 EO MULTIBRANCHED (TRIMER-PROPEN-OXO-ALCOHOL)", "inchikey": "SIPNKDPNAWGNQU-QUKKLUBMSA-N", "inchi": "InChI=1S/C33H62O14/c1-2-3-4-5-6-7-8-9-16-38-20-21-39-22-23-40-24-25-41-26-27-45-32(43-18-11-14-35)29-47-33(44-19-12-15-36)30-46-31(28-37)42-17-10-13-34/h10-12,17-19,31-37H,2-9,13-16,20-30H2,1H3/b17-10+,18-11+,19-12+", "smiles": "OCC(O/C=C/CO)OCC(O/C=C/CO)OCC(O/C=C/CO)OCCOCCOCCOCCOCCCCCCCCCC"}, {"compound_id": 3452168, "pref_name": "4-{4-[2-AMINO-6-(2,4-DIHYDROXY-PHENYL)-PYRIMIDIN-4-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "PWRPCKXSRDJTEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18N4O4/c26-25-28-19(12-20(29-25)17-10-9-16(30)11-22(17)31)14-5-7-15(8-6-14)27-21-13-24(32)33-23-4-2-1-3-18(21)23/h1-13,27,30-31H,(H2,26,28,29)", "smiles": "Nc1nc(cc(n1)c2ccc(O)cc2O)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3429477, "pref_name": "{(1S)-5-[3-(3-METHYLPHENOXY)PROPOXY]-2,3-DIHYDRO-1H-INDEN-1-YL}ACETIC ACID ", "inchikey": "NWTGXSVYKLAVJS-KRWDZBQOSA-N", "inchi": "InChI=1S/C21H24O4/c1-15-4-2-5-18(12-15)24-10-3-11-25-19-8-9-20-16(13-19)6-7-17(20)14-21(22)23/h2,4-5,8-9,12-13,17H,3,6-7,10-11,14H2,1H3,(H,22,23)/t17-/m0/s1", "smiles": "Cc1cccc(OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c1"}, {"compound_id": 3216375, "pref_name": "DISULFIDE, DIHEXADECYL", "inchikey": "GUBWMRCVCQFLOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H66S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCC"}, {"compound_id": 3232190, "pref_name": "2-METHYLBUTYRONITRILE", "inchikey": "RCEJCSULJQNRQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3", "smiles": "CCC(C)C#N"}, {"compound_id": 2124117, "pref_name": "GLYCINE", "inchikey": "DHMQDGOQFOQNFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)", "smiles": "NCC(=O)O"}, {"compound_id": 3434387, "pref_name": "(S)-3-METHYLPIPERAZINE-2,5-DIONE", "inchikey": "ICCHEGCKVBMSTF-VKHMYHEASA-N", "inchi": "InChI=1S/C5H8N2O2/c1-3-5(9)6-2-4(8)7-3/h3H,2H2,1H3,(H,6,9)(H,7,8)/t3-/m0/s1", "smiles": "C[C@@H]1NC(=O)CNC1=O"}, {"compound_id": 3241093, "pref_name": "(4-((4-(DIMETHYLAMINO)PHENYL)(4-(METHYLAMINO)PHENYL)METHYLENE)CYCLOHEXA-2,5-DIEN-1-YLIDENE)DIMETHYLAMMONIUM ACETATE", "inchikey": "QLHKOYRLMLXSDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17,24-25H,1-5H3", "smiles": "CC(=O)[O-].CNc1ccc(cc1)[C+](c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C"}, {"compound_id": 3216512, "pref_name": "DL-3-METHYLCYCLOPENTANONE", "inchikey": "AOKRXIIIYJGNNU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3", "smiles": "O=C1CCC(C)C1"}, {"compound_id": 3248277, "pref_name": "4,4'-METHYLENEBIS(N,N-DIMETHYL-2-NITROANILINE)", "inchikey": "MQXGBQVYQQCHSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O4/c1-18(2)14-7-5-12(10-16(14)20(22)23)9-13-6-8-15(19(3)4)17(11-13)21(24)25/h5-8,10-11H,9H2,1-4H3", "smiles": "CN(C)c1c(cc(Cc2cc(c(cc2)N(C)C)[N+](=O)[O-])cc1)[N+](=O)[O-]"}, {"compound_id": 3223007, "pref_name": "2-(2-NAPHTHYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "PFFNHKOLVBEBJN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H12N2O/c1-2-7-14(8-3-1)17-19-20-18(21-17)16-11-10-13-6-4-5-9-15(13)12-16/h1-12H", "smiles": "N=1N=C(OC1C=2C=CC=CC2)C=3C=CC=4C=CC=CC4C3"}, {"compound_id": 2125988, "pref_name": "BIMIRALISIB", "inchikey": "ADGGYDAFIHSYFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)", "smiles": "Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1"}, {"compound_id": 3231634, "pref_name": "3-(N-BENZYL-N-METHYLAMINO)PROPAN-1-OL", "inchikey": "YQAUZGVTGQVMPM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17NO/c1-12(8-5-9-13)10-11-6-3-2-4-7-11/h2-4,6-7,13H,5,8-10H2,1H3", "smiles": "OCCCN(C)CC=1C=CC=CC1"}, {"compound_id": 3194251, "pref_name": "ETHANEDIOIC ACID, MONOETHYL ESTER, POTASSIUM SALT", "inchikey": "RLPQQBNSTHRHEK-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H6O4/c1-2-8-4(7)3(5)6/h2H2,1H3,(H,5,6)", "smiles": "[K+].CCOC(=O)C(=O)[O-]"}, {"compound_id": 3447180, "pref_name": "N-(4-CHLOROBENZYL)-4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "WIHMJXRTCDYOBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClF3N4/c1-7-18-10(12(14,15)16)20-11(19-7)17-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,17,18,19,20)", "smiles": "Cc1nc(NCc2ccc(Cl)cc2)nc(n1)C(F)(F)F"}, {"compound_id": 3214119, "pref_name": "(3-CHLORO-2-HYDROXYPROPYL)DIMETHYL[3-[(2-METHYL-1-OXOALLYL)AMINO]PROPYL]AMMONIUM CHLORIDE", "inchikey": "JREQELSWGZJGAH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H23ClN2O2.ClH/c1-10(2)12(17)14-6-5-7-15(3,4)9-11(16)8-13;/h11,16H,1,5-9H2,2-4H3;1H", "smiles": "[Cl-].O=C(NCCC[N+](C)(C)CC(O)CCl)C(=C)C"}, {"compound_id": 3455897, "pref_name": "(E)-2-(METHYL(PHENYL)AMINO)-2-OXOETHYL 2-CYANO-2-(METHOXYIMINO)ACETYLCARBAMATE", "inchikey": "CURXUVZETOLIIS-GZTJUZNOSA-N", "inchi": "InChI=1S/C14H14N4O5/c1-18(10-6-4-3-5-7-10)12(19)9-23-14(21)16-13(20)11(8-15)17-22-2/h3-7H,9H2,1-2H3,(H,16,20,21)/b17-11+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC(=O)OCC(=O)N(C)c1ccccc1"}, {"compound_id": 3195826, "pref_name": "5-DECYNE-4,7-DIOL", "inchikey": "DPWCXHJKJXRDBZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-3-5-9(11)7-8-10(12)6-4-2/h9-12H,3-6H2,1-2H3", "smiles": "OC(C#CC(O)CCC)CCC"}, {"compound_id": 3439795, "pref_name": "8-PENTYLOXY-5,6-DIHYDRO-4H-BENZO[F][1,2,4]TRIAZOLO[4,3-A]AZEPINE", "inchikey": "SQXSPDTVSGLQLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O/c1-2-3-4-10-20-14-8-9-15-13(11-14)6-5-7-16-18-17-12-19(15)16/h8-9,11-12H,2-7,10H2,1H3", "smiles": "CCCCCOc1ccc2c(CCCc3nncn23)c1"}, {"compound_id": 3238149, "pref_name": "N,N'-(9,10-DIHYDRO-4,8-DIHYDROXY-9,10-DIOXOANTHRACENE-1,5-DIYL)BIS(2,5-DICHLOROBENZAMIDE)", "inchikey": "XNKIMCFCHIJKFB-UHFFFAOYSA-N", "inchi": "InChI=1/C28H14Cl4N2O6/c29-11-1-3-15(31)13(9-11)27(39)33-17-5-7-19(35)23-21(17)25(37)24-20(36)8-6-18(22(24)26(23)38)34-28(40)14-10-12(30)2-4-16(14)32/h1-10,35-36H,(H,33,39)(H,34,40)", "smiles": "O=C(NC1=CC=C(O)C=2C(=O)C=3C(=CC=C(O)C3C(=O)C12)NC(=O)C4=CC(Cl)=CC=C4Cl)C5=CC(Cl)=CC=C5Cl"}, {"compound_id": 3242353, "pref_name": "3-NITRO-O-CRESOL", "inchikey": "GAKLFAZBKQGUBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3", "smiles": "Cc1c(cccc1O)[N+](=O)[O-]"}, {"compound_id": 3215580, "pref_name": "1-CYANO-2,3-DIMETHYLISOTHIOUREA", "inchikey": "MHGGQXIPBPGZFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7N3S/c1-6-4(8-2)7-3-5/h1-2H3,(H,6,7)", "smiles": "CSC(=NC)NC#N"}, {"compound_id": 3251603, "pref_name": "DIETHYLAMINO HYDROXYBENZOYL HEXYL BENZOATE", "inchikey": "FDATWRLUYRHCJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3", "smiles": "CCCCCCOC(=O)c1c(cccc1)C(=O)c1c(O)cc(cc1)N(CC)CC"}, {"compound_id": 3434811, "pref_name": "PENFLURON", "inchikey": "JTHMHWAHAKLCKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9F5N2O2/c16-10-2-1-3-11(17)12(10)13(23)22-14(24)21-9-6-4-8(5-7-9)15(18,19)20/h1-7H,(H2,21,22,23,24)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3454801, "pref_name": "METHYL 1,3,5,5-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBOXYLATE", "inchikey": "BVQLZJZFNJEMSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O2/c1-10-9-13-12(7-6-8-16(13,3)4)11(2)14(10)15(17)18-5/h9H,6-8H2,1-5H3", "smiles": "COC(=O)c1c(C)cc2c(CCCC2(C)C)c1C"}, {"compound_id": 3439812, "pref_name": "3-(2-(5-METHYL-1,3,4-THIADIAZOL-2-YL)HYDRAZONO)PENTANE-2,4-DIONE", "inchikey": "KXJMUCYJWFTEQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O2S/c1-4(13)7(5(2)14)10-12-8-11-9-6(3)15-8/h1-3H3,(H,11,12)", "smiles": "CC(=O)C(=NNc1nnc(C)s1)C(=O)C"}, {"compound_id": 3252312, "pref_name": "HEXADECYL 16-METHYLHEPTADECANOATE", "inchikey": "FBQVFXLUGAFMIO-UHFFFAOYSA-N", "inchi": "InChI=1/C34H68O2/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-29-32-36-34(35)31-28-25-22-19-16-13-12-15-18-21-24-27-30-33(2)3/h33H,4-32H2,1-3H3", "smiles": "O=C(OCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3230837, "pref_name": "MC\u2010RF", "inchikey": "IDRFLSYJDPQZQQ-POWPIGGBSA-N", "inchi": "InChI=1S/C52H72N10O12/c1-29(26-30(2)41(74-8)28-36-18-13-10-14-19-36)21-22-37-31(3)44(64)59-39(50(70)71)23-24-42(63)62(7)34(6)47(67)56-33(5)46(66)58-38(20-15-25-55-52(53)54)48(68)61-43(51(72)73)32(4)45(65)60-40(49(69)57-37)27-35-16-11-9-12-17-35/h9-14,16-19,21-22,26,30-33,37-41,43H,6,15,20,23-25,27-28H2,1-5,7-8H3,(H,56,67)(H,57,69)(H,58,66)(H,59,64)(H,60,65)(H,61,68)(H,70,71)(H,72,73)(H4,53,54,55)/b22-21+,29-26+/t30-,31-,32-,33+,37-,38-,39+,40-,41-,43+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CC3=CC=CC=C3)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O"}, {"compound_id": 3207773, "pref_name": "7-(3-AMINO-4-METHOXYPYRROLIDIN-1-YL)-4-OXO-1-(1,3-THIAZOL-2-YL)-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID", "inchikey": "OCFVOHOLUYXSQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N5O4S/c1-26-12-8-21(7-11(12)18)13-3-2-9-14(23)10(16(24)25)6-22(15(9)20-13)17-19-4-5-27-17/h2-6,11-12H,7-8,18H2,1H3,(H,24,25)", "smiles": "COC1CN(CC1N)c1ccc2c(=O)c(cn(c2n1)c1nccs1)C(=O)O"}, {"compound_id": 3447479, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-1-(2-FLUOROETHYL)-N-(2,4-DIFLUOROPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "RORVRVKAJJYVHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13F6N3O2/c20-6-7-28-10-14(17(29)26-16-5-4-12(21)9-15(16)22)18(27-28)30-13-3-1-2-11(8-13)19(23,24)25/h1-5,8-10H,6-7H2,(H,26,29)", "smiles": "FCCn1cc(C(=O)Nc2ccc(F)cc2F)c(Oc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3222591, "pref_name": "1H-PYRROLE-2-ACETONITRILE, 1-METHYL-", "inchikey": "ROSYAUHHRKAPHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2/c1-9-6-2-3-7(9)4-5-8/h2-3,6H,4H2,1H3", "smiles": "Cn1cccc1CC#N"}, {"compound_id": 3428015, "pref_name": "3-(4-BENZYL-PIPERAZIN-1-YL)-N-PHENYL-PROPIONAMIDE ", "inchikey": "KXFOPHOCMIOFOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O/c24-20(21-19-9-5-2-6-10-19)11-12-22-13-15-23(16-14-22)17-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,21,24)", "smiles": "O=C(CCN1CCN(Cc2ccccc2)CC1)Nc3ccccc3"}, {"compound_id": 3244164, "pref_name": "M28", "inchikey": "XJKSCTMDKCDXOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F3N2O5S/c20-19(21,22)12-4-1-10(2-5-12)9-23-15(26)13-6-3-11(7-14(13)25)8-18(29)16(27)24-17(28)30-18/h1-7,25,29H,8-9H2,(H,23,26)(H,24,27,28)", "smiles": "c1cc(ccc1CN=C(c1ccc(cc1O)CC1(C(=NC(=O)S1)O)O)O)C(F)(F)F"}, {"compound_id": 3202783, "pref_name": "N(4)-ACETYLSULFAMETHAZINE", "inchikey": "LJKAKWDUZRJNPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)", "smiles": "O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C"}, {"compound_id": 3457056, "pref_name": "6-(PENTAN-2-YLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "RGJCDIDDYXZDFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO3S2/c1-4-6-9(2)16-11-8-5-7-10(12-11)15-17(3,13)14/h5,7-9H,4,6H2,1-3H3", "smiles": "CCCC(C)Sc1cccc(OS(=O)(=O)C)n1"}, {"compound_id": 3450926, "pref_name": "1-ETHYL-3-(3-METHYL-1,2,4-THIADIAZOL-5-YL)PYRIDINIUM IODIDE", "inchikey": "HYUWKPHQDUYERT-UHFFFAOYSA-M", "inchi": "InChI=1S/C10H12N3S.HI/c1-3-13-6-4-5-9(7-13)10-11-8(2)12-14-10;/h4-7H,3H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].CC[n+]1cccc(c1)c2nc(C)ns2"}, {"compound_id": 3248057, "pref_name": "SODIUM 1,4-BIS(2,6-DIMETHYLHEPTYL) SULPHONATOSUCCINATE", "inchikey": "VKDIBUUSCYWJOQ-UHFFFAOYSA-M", "inchi": "InChI=1/C22H42O7S.Na/c1-16(2)9-7-11-18(5)14-28-21(23)13-20(30(25,26)27)22(24)29-15-19(6)12-8-10-17(3)4;/h16-20H,7-15H2,1-6H3,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=C(OCC(C)CCCC(C)C)CC(C(=O)OCC(C)CCCC(C)C)S(=O)(=O)[O-]"}, {"compound_id": 3259568, "pref_name": "2,2'-(PHENYLENE)BIS(5-PHENYLOXAZOLE)", "inchikey": "GGBOVJMCGIHGCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2O2/c1-3-9-17(10-4-1)21-15-25-23(27-21)19-13-7-8-14-20(19)24-26-16-22(28-24)18-11-5-2-6-12-18/h1-16H", "smiles": "o1c(cnc1c1ccccc1c1ncc(o1)c1ccccc1)c1ccccc1"}, {"compound_id": 3244791, "pref_name": "3-(2,2,4,6,6-PENTAMETHYL-3,5-DIOXA-2,4,6-TRISILAHEPTAN-4-YL)PROPANOIC ACID", "inchikey": "ARMWOKCMJBDXRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H26O4Si3/c1-15(2,3)13-17(7,9-8-10(11)12)14-16(4,5)6/h8-9H2,1-7H3,(H,11,12)", "smiles": "C[Si](C)(C)O[Si](C)(CCC(O)=O)O[Si](C)(C)C"}, {"compound_id": 3435151, "pref_name": "(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALENE-4-CARBOXYLIC ACID 4-NITRO-BENZYL ESTER", "inchikey": "PCUVWUZPOAQNQQ-LZYPDUGYSA-N", "inchi": "InChI=1S/C29H26N2O10/c1-35-23-8-16(9-24(36-2)28(23)37-3)25-18-10-21-22(40-14-39-21)11-19(18)27-20(13-41-30-27)26(25)29(32)38-12-15-4-6-17(7-5-15)31(33)34/h4-11,20,25-26H,12-14H2,1-3H3/t20-,25+,26-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@H]([C@@H]3CON=C3c4cc5OCOc5cc24)C(=O)OCc6ccc(cc6)[N+](=O)[O-]"}, {"compound_id": 3215286, "pref_name": "FLUORINE", "inchikey": "PXGOKWXKJXAPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/F2/c1-2", "smiles": "FF"}, {"compound_id": 3243674, "pref_name": "2,4,5-TRI-O-DODECYL-D-GLUCITOL", "inchikey": "DNRJFQQTUGFNFN-CVGILMMLSA-N", "inchi": "InChI=1S/C42H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-46-39(37-43)41(45)42(48-36-33-30-27-24-21-18-15-12-9-6-3)40(38-44)47-35-32-29-26-23-20-17-14-11-8-5-2/h39-45H,4-38H2,1-3H3/t39-,40+,41+,42+/m0/s1", "smiles": "CCCCCCCCCCCCO[C@@H](CO)[C@@H](O)[C@H](OCCCCCCCCCCCC)[C@@H](CO)OCCCCCCCCCCCC"}, {"compound_id": 3213869, "pref_name": "DIETHYL CHLOROETHYLMALONATE", "inchikey": "QDONGIRJVISTFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15ClO4/c1-4-9(10,7(11)13-5-2)8(12)14-6-3/h4-6H2,1-3H3", "smiles": "CCOC(=O)C(Cl)(CC)C(=O)OCC"}, {"compound_id": 3246818, "pref_name": "3-[3-(PROP-2-EN-1-YL)HEXA-2,5-DIEN-1-YL]OXOLANE-2,5-DIONE", "inchikey": "OAYWBOWNCUOGFO-OTWDQPKHSA-N", "inchi": "InChI=1S/C13H16O3/c1-4-7-9(6-3)11-10(8-5-2)12(14)16-13(11)15/h4-8,10-11H,1-3H3/b7-4+,8-5+,9-6+", "smiles": "CC=CC1C(C(=CC)C=CC)C(=O)OC1=O"}, {"compound_id": 3251496, "pref_name": "(3AS,5AS,6R,9AR,9BS)-DECAHYDRO-6,9A-DIHYDROXY-5A-METHYL-3,9-BIS(METHYLENE)NAPHTHO[1,2-B]FURAN-2(3H)-ONE (TANACETIN)", "inchikey": "CFUWPZZLCJXNSQ-XXUMUBMXSA-N", "inchi": "InChI=1S/C15H20O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h10-12,16,18H,1-2,4-7H2,3H3/t10-,11+,12-,14-,15-/m0/s1", "smiles": "C[C@@]12CC[C@@H]3[C@@H]([C@]1(C(=C)CC[C@H]2O)O)OC(=O)C3=C"}, {"compound_id": 3206231, "pref_name": "1-DODECYL-2-PYRROLIDINONE", "inchikey": "NJPQAIBZIHNJDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18/h2-15H2,1H3", "smiles": "CCCCCCCCCCCCN1CCCC1=O"}, {"compound_id": 3194225, "pref_name": "C.I. ACID YELLOW 17, DISODIUM SALT", "inchikey": "FTZLWXQKVFFWLY-UHFFFAOYSA-L", "inchi": "InChI=1/C16H12Cl2N4O7S2.2Na/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29;;/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].CC1=NN(C(=O)C1N=Nc2ccc(cc2)[S]([O-])(=O)=O)c3cc(Cl)c(cc3Cl)[S]([O-])(=O)=O"}, {"compound_id": 2126679, "pref_name": "FAROPENEM", "inchikey": "HGGAKXAHAYOLDJ-FHZUQPTBSA-N", "inchi": "InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1", "smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12"}, {"compound_id": 3215672, "pref_name": "2-(5-METHYLTHIAZOL-4-YL)ETHYL ISOBUTYRATE", "inchikey": "KMEDDQQKAPHCLF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3", "smiles": "O=C(OCCC=1N=CSC1C)C(C)C"}, {"compound_id": 2123614, "pref_name": "DEMECARIUM BROMIDE", "inchikey": "YHKBUDZECQDYBR-UHFFFAOYSA-L", "inchi": "InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2", "smiles": "CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-].[Br-]"}, {"compound_id": 3254854, "pref_name": "DITIOCARB", "inchikey": "LMBWSYZSUOEYSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)", "smiles": "CCN(CC)C(S)=S"}, {"compound_id": 3229208, "pref_name": "6,6-DIMETHYLHEPT-1-EN-4-YN-3-OL", "inchikey": "MOWPBNFGGOHZRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-5-8(10)6-7-9(2,3)4/h5,8,10H,1H2,2-4H3", "smiles": "CC(C)(C)C#CC(O)C=C"}, {"compound_id": 3430367, "pref_name": "[2-(4-METHANESULFONYLPHENYL)-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]-(4-METHYLBENZYL)AMINE ", "inchikey": "ILPMHHLUGMLAFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18F3N3O2S/c1-13-3-5-14(6-4-13)12-24-18-11-17(20(21,22)23)25-19(26-18)15-7-9-16(10-8-15)29(2,27)28/h3-11H,12H2,1-2H3,(H,24,25,26)", "smiles": "Cc1ccc(CNc2cc(nc(n2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)cc1"}, {"compound_id": 3444901, "pref_name": "(1-METHANESULFONYL-PIPERIDIN-4-YL)-DIPHENYL-METHANOL", "inchikey": "SOOFGLUMOPIONT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO3S/c1-24(22,23)20-14-12-18(13-15-20)19(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,21H,12-15H2,1H3", "smiles": "CS(=O)(=O)N1CCC(CC1)C(O)(c2ccccc2)c3ccccc3"}, {"compound_id": 3237866, "pref_name": "4-(ALLYLOXY)-3,5-DIBROMOBENZENE", "inchikey": "WPIGGJYGGJHEJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Br2O/c1-2-6-12-9-7(10)4-3-5-8(9)11/h2-5H,1,6H2", "smiles": "Brc1cccc(Br)c1OCC=C"}, {"compound_id": 3225534, "pref_name": "CASHEW, NUTSHELL LIQ.", "inchikey": "YLKVIMNNMLKUGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3", "smiles": "CCCCCCC=CCCCCCCCc1cccc(O)c1"}, {"compound_id": 2126269, "pref_name": "CITICOLINE", "inchikey": "RZZPDXZPRHQOCG-OJAKKHQRSA-N", "inchi": "InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1", "smiles": "C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O"}, {"compound_id": 3254157, "pref_name": "2,9-BIS(ETHOXYPROPYL)ANTHRA[2,1,9-DEF:6,5,10-D'E'F']DIISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE", "inchikey": "VBUHTNWZJXEZFD-UHFFFAOYSA-N", "inchi": "InChI=1/C34H30N2O6/c1-5-25(41-7-3)35-31(37)21-13-9-17-19-11-15-23-30-24(34(40)36(33(23)39)26(6-2)42-8-4)16-12-20(28(19)30)18-10-14-22(32(35)38)29(21)27(17)18/h9-16,25-26H,5-8H2,1-4H3", "smiles": "O=C1C2=CC=C3C4=CC=C5C(=O)N(C(=O)C6=CC=C(C=7C=CC(C(=O)N1C(OCC)CC)=C2C37)C4=C56)C(OCC)CC"}, {"compound_id": 3195780, "pref_name": "2-ACETYLLYCORINE", "inchikey": "VDUHVXXNLXFPLR-WNRNVDISSA-N", "inchi": "InChI=1S/C18H19NO5/c1-9(20)24-15-4-10-2-3-19-7-11-5-13-14(23-8-22-13)6-12(11)16(17(10)19)18(15)21/h4-6,15-18,21H,2-3,7-8H2,1H3/t15-,16-,17+,18+/m0/s1", "smiles": "CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)C4=CC5=C(C=C4C3)OCO5"}, {"compound_id": 3441771, "pref_name": "2,5-BIS(4-METHYLANILINO)-3,6-DICHLORO-1,4-BENZOQUINONE ", "inchikey": "FDVKWCMDMYJTNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16Cl2N2O2/c1-11-3-7-13(8-4-11)23-17-15(21)20(26)18(16(22)19(17)25)24-14-9-5-12(2)6-10-14/h3-10,23-24H,1-2H3", "smiles": "Cc1ccc(NC2=C(Cl)C(=O)C(=C(Cl)C2=O)Nc3ccc(C)cc3)cc1"}, {"compound_id": 3254007, "pref_name": "(MALEOYLDIOXY)BIS[PHENYLMERCURY]", "inchikey": "QECSDABEOGXZNH-RFUWXRFNSA-L", "inchi": "InChI=1/2C6H5.C4H4O4.2Hg/c2*1-2-4-6-5-3-1;5-3(6)1-2-4(7)8;;/h2*1-5H;1-2H,(H,5,6)(H,7,8);;/q;;;2*+1/p-2/rC16H12Hg2O4/c19-15(21-17-13-7-3-1-4-8-13)11-12-16(20)22-18-14-9-5-2-6-10-14/h1-12H", "smiles": "O=C(O[Hg]c1ccccc1)\\C=C/C(=O)O[Hg]c2ccccc2"}, {"compound_id": 3240166, "pref_name": "4'-CHLORO-2-MERCAPTO-5-BENZOTHIAZOLESULPHONANILIDE", "inchikey": "ATOUOYOWYYYGBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2O2S3/c14-8-1-3-9(4-2-8)16-21(17,18)10-5-6-12-11(7-10)15-13(19)20-12/h1-7,16H,(H,15,19)", "smiles": "Clc1ccc(NS(=O)(=O)c2cc3c(sc(=S)[nH]3)cc2)cc1"}, {"compound_id": 3196527, "pref_name": "CHLORO(CHLOROMETHYL)DIMETHYLSILANE", "inchikey": "ITKVLPYNJQOCPW-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8Cl2Si/c1-6(2,5)3-4/h3H2,1-2H3", "smiles": "ClC[Si](Cl)(C)C"}, {"compound_id": 3225675, "pref_name": "DIHYDROTERPINEOL ACETATE", "inchikey": "HBNHCGDYYBMKJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h9,11H,5-8H2,1-4H3", "smiles": "CC1CCC(CC1)C(C)(C)OC(C)=O"}, {"compound_id": 3258063, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 8 EO", "inchikey": "WPXCYCTVMORDCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H70O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-36-21-23-38-25-27-40-29-31-42-33-34-43-32-30-41-28-26-39-24-22-37-20-18-35/h35H,2-34H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3244433, "pref_name": "1-BROMO-4-HEXYLOXYNAPHTHALENE", "inchikey": "IDDQEDUFJYAFOE-UHFFFAOYSA-N", "inchi": "InChI=1/C16H19BrO/c1-2-3-4-7-12-18-16-11-10-15(17)13-8-5-6-9-14(13)16/h5-6,8-11H,2-4,7,12H2,1H3", "smiles": "BrC1=CC=C(OCCCCCC)C=2C=CC=CC12"}, {"compound_id": 2128129, "pref_name": "SAPANISERTIB", "inchikey": "GYLDXIAOMVERTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)", "smiles": "CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21"}, {"compound_id": 3452754, "pref_name": "1-(4-CHLOROPHENYL)ETHYLIDENE)-2-(5-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)ACETOHYDRAZIDE", "inchikey": "XNNSEOCIWQRJCG-JVWAILMASA-N", "inchi": "InChI=1S/C24H23ClN6OS2/c1-15(2)20-13-33-23(26-20)22-29-30-24(31(22)19-7-5-4-6-8-19)34-14-21(32)28-27-16(3)17-9-11-18(25)12-10-17/h4-13,15H,14H2,1-3H3,(H,28,32)/b27-16+", "smiles": "CC(C)c1csc(n1)c2nnc(SCC(=O)N\\N=C(/C)\\c3ccc(Cl)cc3)n2c4ccccc4"}, {"compound_id": 3446771, "pref_name": "2-(3,4-DIMETHOXYPHENYL)-N-UNDECYLACETAMIDE", "inchikey": "VXYABVBRLHPQOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35NO3/c1-4-5-6-7-8-9-10-11-12-15-22-21(23)17-18-13-14-19(24-2)20(16-18)25-3/h13-14,16H,4-12,15,17H2,1-3H3,(H,22,23)", "smiles": "CCCCCCCCCCCNC(=O)Cc1ccc(OC)c(OC)c1"}, {"compound_id": 3429538, "pref_name": "DIDECYLDIMETHYLAMMONIUM CHLORIDE", "inchikey": "RUPBZQFQVRMKDG-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC"}, {"compound_id": 3433578, "pref_name": "4-CHLORO-2-HYDROXYBENZOIC ACID", "inchikey": "LWXFCZXRFBUOOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)", "smiles": "OC(=O)c1ccc(Cl)cc1O"}, {"compound_id": 3224106, "pref_name": "CHLORTHION", "inchikey": "NZNRRXXETLSZRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3", "smiles": "COP(=S)(OC)Oc1ccc(c(Cl)c1)[N+]([O-])=O"}, {"compound_id": 3235670, "pref_name": "AFLATOXIN B2", "inchikey": "WWSYXEZEXMQWHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3", "smiles": "COc1cc2OC3OCCC3c2c2oc(=O)c3C(=O)CCc3c12"}, {"compound_id": 3219706, "pref_name": "HEXANOIC ACID, 3,5,5-TRIMETHYL-, 1,1-[OXYBIS[2,2-BIS[[(3,5,5-TRIMETHYL-1-OXOHEXYL)OXY]METHYL]-3,1-PROPANEDIYL]] ESTER", "inchikey": "GJIDQGCYINNRBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C64H118O13/c1-45(31-57(7,8)9)25-51(65)72-39-63(40-73-52(66)26-46(2)32-58(10,11)12,41-74-53(67)27-47(3)33-59(13,14)15)37-71-38-64(42-75-54(68)28-48(4)34-60(16,17)18,43-76-55(69)29-49(5)35-61(19,20)21)44-77-56(70)30-50(6)36-62(22,23)24/h45-50H,25-44H2,1-24H3", "smiles": "CC(CC(=O)OCC(COCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C)CC(C)(C)C"}, {"compound_id": 3216082, "pref_name": "2-[(2-HYDROXYETHYL)(1-OXOHEXADECYL)AMINO]ETHYL PALMITATE", "inchikey": "AZZDHTGSIWDSIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)37(31-33-38)32-34-41-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-34H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCN(CCO)C(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 2124817, "pref_name": "OLANZAPINE PAMOATE", "inchikey": "ZIMCQJVMPKQQPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16O6.C17H20N4S.H2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-6,11,19H,7-10H2,1-2H3;1H2", "smiles": "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O"}, {"compound_id": 3216170, "pref_name": "TRICALCIUM SILICATE", "inchikey": "BCAARMUWIRURQS-UHFFFAOYSA-N", "inchi": "InChI=1S/3Ca.O4Si.O/c;;;1-5(2,3)4;/q;2*+2;-4;", "smiles": "[Ca++].[Ca++].O=[Ca].[O-][Si]([O-])([O-])[O-]"}, {"compound_id": 3434423, "pref_name": "CARABRYL 4-IODOBENZOATE", "inchikey": "XGDMBRRQKGSEFG-VPTZSQRWSA-N", "inchi": "InChI=1S/C22H25IO4/c1-12(26-21(25)14-5-7-15(23)8-6-14)4-9-17-18-10-16-13(2)20(24)27-19(16)11-22(17,18)3/h5-8,12,16-19H,2,4,9-11H2,1,3H3/t12?,16-,17?,18+,19-,22-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)c4ccc(I)cc4"}, {"compound_id": 3217912, "pref_name": "1-CHLORO-4-METHYLDIBENZO[B,E]THIIN-10-ONE", "inchikey": "CEZJUBYDGRMXGE-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9ClOS/c1-8-6-7-10(15)12-13(16)9-4-2-3-5-11(9)17-14(8)12/h2-7H,1H3", "smiles": "O=C1C=2C=CC=CC2SC=3C(=CC=C(Cl)C13)C"}, {"compound_id": 3248697, "pref_name": "3,4-DIBROMOPHENOL", "inchikey": "KYZSNVXYOQKZAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H", "smiles": "Oc1cc(Br)c(Br)cc1"}, {"compound_id": 3227222, "pref_name": "P,P'-DIMETHOXYSTILBENE", "inchikey": "CAWFCZIEFIQKRV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16O2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3", "smiles": "O(C1=CC=C(C=C1)C=CC2=CC=C(OC)C=C2)C"}, {"compound_id": 3261100, "pref_name": "35-HYDROXY-3,6,9,12,15,18,21,24,27,30,33-UNDECAOXAPENTATRIACONTYL NONANOATE", "inchikey": "QYTDXMUUUSDHBL-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCC"}, {"compound_id": 3448009, "pref_name": "N-[2-(2,4-DICHLOROPHENYL)ETHYL]-2,2-DICHLORO-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE ", "inchikey": "MWDQYFKQDWNBMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17Cl4NO/c1-3-14(9(2)15(14,18)19)13(21)20-7-6-10-4-5-11(16)8-12(10)17/h4-5,8-9H,3,6-7H2,1-2H3,(H,20,21)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NCCc2ccc(Cl)cc2Cl"}, {"compound_id": 3454591, "pref_name": "4-CHLORO-N-(3-(3,4-DICHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "JJWVAFLYYDNZEK-XDJHFCHBSA-N", "inchi": "InChI=1S/C15H10Cl3N3S/c1-21-14(9-2-7-12(17)13(18)8-9)20-15(22-21)19-11-5-3-10(16)4-6-11/h2-8H,1H3/b19-15+", "smiles": "CN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3445095, "pref_name": "3-(DIPHENYLIDENESEMICARBAZONE)-2-PHENYL-3H-QUINAZOLINE-4-ONE", "inchikey": "WBYKZIYFCJRKGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21N5O2/c34-27-23-18-10-11-19-24(23)29-26(22-16-8-3-9-17-22)33(27)32-28(35)31-30-25(20-12-4-1-5-13-20)21-14-6-2-7-15-21/h1-19H,(H2,31,32,35)", "smiles": "O=C(NN=C(c1ccccc1)c2ccccc2)NN3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3232645, "pref_name": "NAPHTHAZARIN", "inchikey": "RQNVIKXOOKXAJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H", "smiles": "Oc1ccc(O)c2c1C(=O)C=CC2=O"}, {"compound_id": 3437666, "pref_name": "(S)-4-(6-(PIPERIDIN-3-YLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE", "inchikey": "IFPOOFCCNJJYIN-HNNXBMFYSA-N", "inchi": "InChI=1S/C18H18N6/c19-10-13-3-5-14(6-4-13)16-12-21-18-8-7-17(23-24(16)18)22-15-2-1-9-20-11-15/h3-8,12,15,20H,1-2,9,11H2,(H,22,23)/t15-/m0/s1", "smiles": "N#Cc1ccc(cc1)c2cnc3ccc(N[C@H]4CCCNC4)nn23"}, {"compound_id": 3247345, "pref_name": "3-[(2-AMINOCYCLOHEXYL)METHYL]-P-TOLUIDINE", "inchikey": "BTLXZSMQPLMJPO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N2/c1-10-6-7-13(15)9-12(10)8-11-4-2-3-5-14(11)16/h6-7,9,11,14H,2-5,8,15-16H2,1H3", "smiles": "NC1=CC=C(C(=C1)CC2CCCCC2N)C"}, {"compound_id": 3250318, "pref_name": "AMITON OXALATE", "inchikey": "LUBCBEANYIETCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24NO3PS/c1-5-11(6-2)9-10-16-15(12,13-7-3)14-8-4/h5-10H2,1-4H3", "smiles": "OC(=O)C(=O)O.CCOP(=O)(OCC)SCCN(CC)CC"}, {"compound_id": 3249839, "pref_name": "2-NONYLPYRIDINE", "inchikey": "OXXAGZCRGWURQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23N/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15-14/h9-10,12-13H,2-8,11H2,1H3", "smiles": "CCCCCCCCCc1ncccc1"}, {"compound_id": 3454623, "pref_name": "4-CHLORO-N-(2-METHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "ZYELIFLUGMPQQE-BMRADRMJSA-N", "inchi": "InChI=1S/C15H12ClN3S/c1-19-14(11-5-3-2-4-6-11)18-15(20-19)17-13-9-7-12(16)8-10-13/h2-10H,1H3/b17-15+", "smiles": "CN1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3ccccc3"}, {"compound_id": 3453455, "pref_name": "2-ISOPROPYL-5-METHYLPHENYL 3-(4-CHLOROPHENYL)ACRYLATE", "inchikey": "RYMUDJJXNSXSPG-YRNVUSSQSA-N", "inchi": "InChI=1S/C19H19ClO2/c1-13(2)17-10-4-14(3)12-18(17)22-19(21)11-7-15-5-8-16(20)9-6-15/h4-13H,1-3H3/b11-7+", "smiles": "CC(C)c1ccc(C)cc1OC(=O)\\C=C\\c2ccc(Cl)cc2"}, {"compound_id": 3220349, "pref_name": "[1R-(1R*,3E,5S*,9S*)]-4,11,11-TRIMETHYL-6-METHYLENEBICYCLO[7.2.0]UNDEC-3-EN-5-OL", "inchikey": "DWUYGFWOANEJRE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3", "smiles": "OC1C(=CCC2C(C(=C)CC1)CC2(C)C)C"}, {"compound_id": 3197989, "pref_name": "2-[METHYL[(PERFLUORODODECYL)ETHYLSULFONYL]AMINO]ETHYL 2-PROPENOATE", "inchikey": "JDZXXQOQZYTYCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F25NO4S/c1-3-8(47)50-6-5-46(2)51(48,49)7-4-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h3H,1,4-7H2,2H3", "smiles": "C(N([S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C=C"}, {"compound_id": 3456447, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4A-METHYL-10-NITRO-1,2,3,4A,6,7,8,9A-OCTAHYDRO-[1,4]DIOXEPINO[2',3':4,5]PYRROLO[1,2-A]-IMIDAZOLE", "inchikey": "BKTVSXFZPZQEDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN4O4/c1-16-14(24-7-2-8-25-16)13(21(22)23)15-19(5-6-20(15)16)10-11-3-4-12(17)18-9-11/h3-4,9,14H,2,5-8,10H2,1H3", "smiles": "CC12OCCCOC1C(=C3N(Cc4ccc(Cl)nc4)CCN23)[N+](=O)[O-]"}, {"compound_id": 3221688, "pref_name": "1,1,1,3,3,4,5,5,5-NONAFLUORO-4-(TRIFLUOROMETHYL)PENTAN-2-ONE", "inchikey": "QXKKNVWUTKFIPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F12O/c7-2(8,1(19)3(9,10)11)4(12,5(13,14)15)6(16,17)18", "smiles": "FC(F)(F)C(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3232928, "pref_name": "CALYCANTHINE", "inchikey": "XSYCDVWYEVUDKQ-GXRSIYKFSA-N", "inchi": "InChI=1/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3", "smiles": "C=1C=CC2=C(C1)NC3N(C)CCC24C5NC=6C=CC=CC6C34CCN5C"}, {"compound_id": 3433242, "pref_name": "1-(DIETHOXYPHOSPHORYL)ETHYL 2-(2,4-DICHLOROPHENOXY)PROPANOATE", "inchikey": "JZDAIGWBTHERIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21Cl2O6P/c1-5-20-24(19,21-6-2)11(4)23-15(18)10(3)22-14-8-7-12(16)9-13(14)17/h7-11H,5-6H2,1-4H3", "smiles": "CCOP(=O)(OCC)C(C)OC(=O)C(C)Oc1ccc(Cl)cc1Cl"}, {"compound_id": 3193727, "pref_name": "4-AMINO-3-METHOXYAZOBENZENE", "inchikey": "BQDAFHDHPLPCLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O/c1-17-13-9-11(7-8-12(13)14)16-15-10-5-3-2-4-6-10/h2-9H,14H2,1H3", "smiles": "COc1cc(ccc1N)N=Nc2ccccc2"}, {"compound_id": 3447078, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(4-(DIMETHYLAMINO)PHENYL)PROP-2-EN-1-ONE", "inchikey": "CZFRSDJMVHGIIZ-FMIVXFBMSA-N", "inchi": "InChI=1S/C18H17N3O/c1-21(2)14-10-7-13(8-11-14)9-12-17(22)18-19-15-5-3-4-6-16(15)20-18/h3-12H,1-2H3,(H,19,20)/b12-9+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2nc3ccccc3[nH]2)cc1"}, {"compound_id": 3241171, "pref_name": "2,4-DICHLOROBENZONITRILE", "inchikey": "GRUHREVRSOOQJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H", "smiles": "Clc1cc(Cl)c(cc1)C#N"}, {"compound_id": 3435583, "pref_name": "2-(4-BROMOPHENYL)-5-(5-(2-CHLOROPHENYL)FURAN-2-YL)-1,3,4-OXADIAZOLE", "inchikey": "JQPYKBAREUSUKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10BrClN2O2/c19-12-7-5-11(6-8-12)17-21-22-18(24-17)16-10-9-15(23-16)13-3-1-2-4-14(13)20/h1-10H", "smiles": "Clc1ccccc1c2oc(cc2)c3oc(nn3)c4ccc(Br)cc4"}, {"compound_id": 3246202, "pref_name": "3',5'-DIMETHOXYBENZANILIDE", "inchikey": "CMAKZYKJFVSLBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO3/c1-18-13-8-12(9-14(10-13)19-2)16-15(17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,17)", "smiles": "COc1cc(OC)cc(NC(=O)c2ccccc2)c1"}, {"compound_id": 3245735, "pref_name": "1,1',1''-(1,1,3,5-TETRAMETHYLPENTANE-1,3,5-TRIYL)TRIS(CYCLOHEXANE)", "inchikey": "KVXHICLGXOIJMS-UHFFFAOYSA-N", "inchi": "InChI=1/C27H50/c1-22(23-14-8-5-9-15-23)20-27(4,25-18-12-7-13-19-25)21-26(2,3)24-16-10-6-11-17-24/h22-25H,5-21H2,1-4H3", "smiles": "CC(CC(C)(CC(C)(C)C1CCCCC1)C2CCCCC2)C3CCCCC3"}, {"compound_id": 3448973, "pref_name": "3-(4-CYANOPHENYL)-1,1-DIMETHYLUREA", "inchikey": "RUQIHUKZFGRXLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O/c1-13(2)10(14)12-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3,(H,12,14)", "smiles": "CN(C)C(=O)Nc1ccc(cc1)C#N"}, {"compound_id": 3252452, "pref_name": "PIPERAZINE, 1-(M-METHYLBENZYL)-", "inchikey": "VTEOTZPEMDQENX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3", "smiles": "CC1=CC(=CC=C1)CN2CCNCC2"}, {"compound_id": 3260197, "pref_name": "(2S,3S,4S,5R)-6-[[(4R,4AR,7AR,12BS)-7-HYDROXY-3-METHYL-2,4,4A,5,6,7,7A,13-OCTAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-9-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "KCPRJVDBLLJBMF-GONAIESISA-N", "inchi": "InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,12?,15-,16-,17+,19-,20-,22?,23-/m0/s1", "smiles": "CN1CC[C@]23[C@H]4CCC([C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3444556, "pref_name": "2-[(2,3-DICHLOROBENZYL)THIO]-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE", "inchikey": "BCPKDQMYIMMSJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2N3O3S2/c14-8-3-1-2-7(11(8)15)6-22-13-17-16-12(23-13)9-4-5-10(21-9)18(19)20/h1-5H,6H2", "smiles": "[O-][N+](=O)c1oc(cc1)c2nnc(SCc3cccc(Cl)c3Cl)s2"}, {"compound_id": 3439964, "pref_name": "3-BUTYL-2-{2-[4-(DIMETHYLAMINO)BENZYLIDENE]HYDRAZINYL}QUINAZOLIN-4(3H)-ONE", "inchikey": "GMDOOWVSDCWIFD-PXLXIMEGSA-N", "inchi": "InChI=1S/C21H25N5O/c1-4-5-14-26-20(27)18-8-6-7-9-19(18)23-21(26)24-22-15-16-10-12-17(13-11-16)25(2)3/h6-13,15H,4-5,14H2,1-3H3,(H,23,24)/b22-15+", "smiles": "CCCCN1C(=Nc2ccccc2C1=O)N\\N=C\\c3ccc(cc3)N(C)C"}, {"compound_id": 3429842, "pref_name": "(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)(3,4-DIMETHYLPHENYL)METHANONE ", "inchikey": "QNFXKJAKLTZBHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O/c1-14-6-7-16(12-15(14)2)19(23)22-10-8-21(9-11-22)18-5-3-4-17(20)13-18/h3-7,12-13H,8-11H2,1-2H3", "smiles": "Cc1ccc(cc1C)C(=O)N2CCN(CC2)c3cccc(Cl)c3"}, {"compound_id": 3454695, "pref_name": "N-(4-CHLOROPHENETHYL)-2-CYANO-3,3-DIMETHYLBUTANAMIDE", "inchikey": "RPIYFLJFZUXJAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN2O/c1-15(2,3)13(10-17)14(19)18-9-8-11-4-6-12(16)7-5-11/h4-7,13H,8-9H2,1-3H3,(H,18,19)", "smiles": "CC(C)(C)C(C#N)C(=O)NCCc1ccc(Cl)cc1"}, {"compound_id": 3442096, "pref_name": "(Z)-METHYL-N-2-((E)-(5,6-DIHYDRO-1,4,2-DIOXAZIN-3-YL)(METHOXYIMINO)METHYL)BENZYLOXY-3,5-BIS(TRIFLUOROMETHYL)BENZIMIDATE", "inchikey": "DXFRYGMDMHJRHR-RBMQLNKQSA-N", "inchi": "InChI=1S/C22H19F6N3O5/c1-32-19(14-9-15(21(23,24)25)11-16(10-14)22(26,27)28)30-36-12-13-5-3-4-6-17(13)18(29-33-2)20-31-35-8-7-34-20/h3-6,9-11H,7-8,12H2,1-2H3/b29-18+,30-19-", "smiles": "CO\\N=C(\\C1=NOCCO1)/c2ccccc2CO\\N=C(/OC)\\c3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3249007, "pref_name": "3,20-BIS(ETHYLENEDIOXY)PREGNA-5,7-DIENE", "inchikey": "CFZNXPSHLNMZGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36O4/c1-22-10-11-25(28-14-15-29-25)16-17(22)4-5-18-19-6-7-21(24(3)26-12-13-27-24)23(19,2)9-8-20(18)22/h4-5,19-21H,6-16H2,1-3H3", "smiles": "CC12CCC3C(=CC=C4CC5(CCC34C)OCCO5)C1CCC2C1(C)OCCO1"}, {"compound_id": 3240968, "pref_name": "ETHYL (9E)-OCTADEC-9-ENOATE", "inchikey": "LVGKNOAMLMIIKO-VAWYXSNFSA-N", "inchi": "InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OCC"}, {"compound_id": 3205719, "pref_name": "(E)-1,2,3-TRIMETHYL-4-PROPENYLNAPHTHALENE", "inchikey": "GIAJIAFLVKUTLY-VMPITWQZSA-N", "inchi": "InChI=1S/C16H18/c1-5-8-14-12(3)11(2)13(4)15-9-6-7-10-16(14)15/h5-10H,1-4H3/b8-5+", "smiles": "CC=CC1=C2C=CC=CC2=C(C)C(C)=C1C"}, {"compound_id": 3440000, "pref_name": "N-[4-(4-CHLORO-BENZYLOXY)-PHENYL]-4-METHYLBENZENESULFONAMIDE", "inchikey": "HFVDSYWOLLRHQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClNO3S/c1-15-2-12-20(13-3-15)26(23,24)22-18-8-10-19(11-9-18)25-14-16-4-6-17(21)7-5-16/h2-13,22H,14H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(OCc3ccc(Cl)cc3)cc2"}, {"compound_id": 3438060, "pref_name": "(R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-2-(2-(PIPERIDIN-1-YL)ETHYLAMINO)-2-(THIOPHEN-3-YL)ACETAMIDE", "inchikey": "NLWNSKCTNYPJQF-LJQANCHMSA-N", "inchi": "InChI=1S/C22H25F6N3OS/c23-21(24,25)17-10-15(11-18(12-17)22(26,27)28)13-30-20(32)19(16-4-9-33-14-16)29-5-8-31-6-2-1-3-7-31/h4,9-12,14,19,29H,1-3,5-8,13H2,(H,30,32)/t19-/m1/s1", "smiles": "FC(F)(F)c1cc(CNC(=O)[C@H](NCCN2CCCCC2)c3ccsc3)cc(c1)C(F)(F)F"}, {"compound_id": 3257819, "pref_name": "2,4,6-TRIBROMOPHENYL PROPIONATE", "inchikey": "AYPLUWLTDGVVIR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7Br3O2/c1-2-8(13)14-9-6(11)3-5(10)4-7(9)12/h3-4H,2H2,1H3", "smiles": "O=C(OC=1C(Br)=CC(Br)=CC1Br)CC"}, {"compound_id": 3193197, "pref_name": "TESTOSTERON 17-CHLORAL HEMIACETAT", "inchikey": "DNADMXUXHNLBKR-CDNTZLLUSA-N", "inchi": "InChI=1S/C21H29Cl3O3/c1-19-9-7-13(25)11-12(19)3-4-14-15-5-6-17(27-18(26)21(22,23)24)20(15,2)10-8-16(14)19/h11,14-18,26H,3-10H2,1-2H3/t14?,15?,16?,17-,18?,19-,20-/m0/s1", "smiles": "C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@@H]2OC(O)C(Cl)(Cl)Cl"}, {"compound_id": 3447411, "pref_name": "(E/Z)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-ETHYL OXIME", "inchikey": "XKPIEMRYQLWCGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N2O3/c1-4-25-23-21(19-11-12-26-22-19)18-8-6-5-7-17(18)14-24-20-13-15(2)9-10-16(20)3/h5-13H,4,14H2,1-3H3", "smiles": "CCO\\N=C(/c1ccon1)\\c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3441868, "pref_name": "PARAHERQUAMIDE B", "inchikey": "JPDNNPOSGMWCHG-NNSXXJBVSA-N", "inchi": "InChI=1S/C27H33N3O4/c1-23(2)10-12-33-20-17(34-23)8-7-16-19(20)28-21(31)27(16)14-26-15-30-11-6-9-25(30,22(32)29(26)5)13-18(26)24(27,3)4/h7-8,10,12,18H,6,9,11,13-15H2,1-5H3,(H,28,31)/t18-,25-,26+,27+/m0/s1", "smiles": "CN1C(=O)[C@@]23CCCN2C[C@@]14C[C@@]5(C(=O)Nc6c7OC=CC(C)(C)Oc7ccc56)C(C)(C)[C@@H]4C3"}, {"compound_id": 3253799, "pref_name": "CRININE", "inchikey": "RPAORVSEYNOMBR-IUIKQTSFSA-N", "inchi": "InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m0/s1", "smiles": "C1CN2CC3=CC4=C(C=C3[C@]15[C@H]2C[C@H](C=C5)O)OCO4"}, {"compound_id": 3430125, "pref_name": "METHYL URSOLATE", "inchikey": "YCBSMEKEDOHEQI-QHQGJMPNSA-N", "inchi": "InChI=1S/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1", "smiles": "COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2"}, {"compound_id": 2323729, "pref_name": "GAMOLENIC ACID", "inchikey": "VZCCETWTMQHEPK-QNEBEIHSSA-N", "inchi": "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-", "smiles": "CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O"}, {"compound_id": 3237657, "pref_name": "1-BROMO-3-CHLORO-5,5-DIMETHYLHYDANTOIN", "inchikey": "PIEXCQIOSMOEOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(7)4(11)9(5)6/h1-2H3", "smiles": "CC1(C)N(Br)C(=O)N(Cl)C1=O"}, {"compound_id": 3443904, "pref_name": "(S)-N-((S)-1-AMINO-1-OXOPROPAN-2-YL)-1-((S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANOYL)PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "XEKTWUYJSBRVLG-BPNCWPANSA-N", "inchi": "InChI=1S/C17H24N4O4/c1-10(15(19)23)20-16(24)14-3-2-8-21(14)17(25)13(18)9-11-4-6-12(22)7-5-11/h4-7,10,13-14,22H,2-3,8-9,18H2,1H3,(H2,19,23)(H,20,24)/t10-,13-,14-/m0/s1", "smiles": "C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N"}, {"compound_id": 3240651, "pref_name": "4-HYDROXY-A-[[[3-(4-METHOXYPHENYL)-1-METHYLPROPYL]AMINO]METHYL]-3-(METHYLSULPHINYL)BENZYL ALCOHOL HYDROCHLORIDE", "inchikey": "KJSMCQZGOIBBGM-UHFFFAOYSA-N", "inchi": "InChI=1/C20H27NO4S.ClH/c1-14(4-5-15-6-9-17(25-2)10-7-15)21-13-19(23)16-8-11-18(22)20(12-16)26(3)24;/h6-12,14,19,21-23H,4-5,13H2,1-3H3;1H", "smiles": "Cl.O=S(C1=CC(=CC=C1O)C(O)CNC(C)CCC2=CC=C(OC)C=C2)C"}, {"compound_id": 3209061, "pref_name": "5-DIETHYLAMINO-2-(5-BROMO-2-PYRIDYLAZO)PHENOL", "inchikey": "HNVCXDAVEHOIBP-UHFFFAOYSA-N", "inchi": "InChI=1/C15H17BrN4O/c1-3-20(4-2)12-6-7-13(14(21)9-12)18-19-15-8-5-11(16)10-17-15/h5-10,21H,3-4H2,1-2H3", "smiles": "BrC1=CN=C(N=NC2=CC=C(C=C2O)N(CC)CC)C=C1"}, {"compound_id": 3208532, "pref_name": "5,7-DIMETHYLOCTAN-1-OL", "inchikey": "WRHUKQDYZBSJOJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-9(2)8-10(3)6-4-5-7-11/h9-11H,4-8H2,1-3H3", "smiles": "OCCCCC(C)CC(C)C"}, {"compound_id": 3234862, "pref_name": "2-[2-(4-NONYLPHENOXY)ETHOXY]ETHYL HYDROGEN SULFATE", "inchikey": "LTPRIPYCXJPJLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32O6S/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)24-16-14-23-15-17-25-26(20,21)22/h10-13H,2-9,14-17H2,1H3,(H,20,21,22)", "smiles": "O=S(=O)(O)OCCOCCOc1ccc(cc1)CCCCCCCCC"}, {"compound_id": 3208620, "pref_name": "N-(4-AMINO-9,10-DIHYDRO-3-METHOXY-9,10-DIOXOANTHRYL)PROPIONAMIDE", "inchikey": "NLMCPTOHHZNHMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O4/c1-3-13(21)20-11-8-12(24-2)16(19)15-14(11)17(22)9-6-4-5-7-10(9)18(15)23/h4-8H,3,19H2,1-2H3,(H,20,21)", "smiles": "CCC(=O)Nc1cc(OC)c(N)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 2125103, "pref_name": "PYRITHIONE ZINC", "inchikey": "PICXIOQBANWBIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/2C5H4NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4H;/q2*-1;+2", "smiles": "[O-]n1ccccc1=S.[O-]n1ccccc1=S.[Zn+2]"}, {"compound_id": 3457753, "pref_name": "5-METHOXY-1'-(((R)-TETRAHYDROFURAN-2-YL)METHYL)-2H-SPIRO[FURO[2,3-C]PYRIDINE-3,3'-INDOLIN]-2'-ONE", "inchikey": "ZPBJZVCHEDJNGK-CRIUFTBBSA-N", "inchi": "InChI=1S/C20H20N2O4/c1-24-18-9-15-17(10-21-18)26-12-20(15)14-6-2-3-7-16(14)22(19(20)23)11-13-5-4-8-25-13/h2-3,6-7,9-10,13H,4-5,8,11-12H2,1H3/t13-,20?/m1/s1", "smiles": "COc1cc2c(OCC23C(=O)N(C[C@H]4CCCO4)c5ccccc35)cn1"}, {"compound_id": 3457817, "pref_name": "2-(4-HYDROXYBENZYLIDENE)-N-(2-CHLOROPHENYL)HYDRAZINE CARBOXAMIDE", "inchikey": "UXZLKOYZZYGTHJ-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H12ClN3O2/c15-12-3-1-2-4-13(12)17-14(20)18-16-9-10-5-7-11(19)8-6-10/h1-9,19H,(H2,17,18,20)/b16-9+", "smiles": "Oc1ccc(\\C=N\\NC(=O)Nc2ccccc2Cl)cc1"}, {"compound_id": 3195283, "pref_name": "OCTYL HYDROGEN SULFATE", "inchikey": "UZZYXUGECOQHPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)", "smiles": "CCCCCCCCOS(O)(=O)=O"}, {"compound_id": 2319081, "pref_name": "L-EFLORNITHINE HYDROCHLORIDE", "inchikey": "VKDGNNYJFSHYKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12F2N2O2.ClH/c7-4(8)6(10,5(11)12)2-1-3-9;/h4H,1-3,9-10H2,(H,11,12);1H", "smiles": "Cl.NCCCC(N)(C(=O)O)C(F)F"}, {"compound_id": 3227962, "pref_name": "4-((4-HYDROXY-3-METHYLPHENYL)(4-HYDROXYPHENYL)METHYLENE)CYCLOHEXA-2,5-DIEN-1-ONE", "inchikey": "TWNIXJJSBDRPSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,21,23H,1H3", "smiles": "Cc1c(O)ccc(c1)C(=C1C=CC(=O)C=C1)c1ccc(O)cc1"}, {"compound_id": 3203230, "pref_name": ".BETA.-ALANINE, N-(2-CYANOETHYL)-N-[4-[(2-CYANO-4-NITROPHENYL)AZO]PHENYL]-, METHYL ESTER", "inchikey": "CUPYBRUIBNYSDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N6O4/c1-30-20(27)9-12-25(11-2-10-21)17-5-3-16(4-6-17)23-24-19-8-7-18(26(28)29)13-15(19)14-22/h3-8,13H,2,9,11-12H2,1H3/b24-23+", "smiles": "COC(=O)CCN(CCC#N)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N"}, {"compound_id": 3259142, "pref_name": "4-ISOPROPYL-\u00df-METHYLCYCLOHEXENE-1-PROPAN-1-OL", "inchikey": "BZGZKGXPTJAOCN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4,10-11,13-14H,5-9H2,1-3H3", "smiles": "OCC(C)CC1=CCC(CC1)C(C)C"}, {"compound_id": 3228718, "pref_name": "GLYCEROL PROPIONATE", "inchikey": "LWPXNRRTVSAZCU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O4/c1-2-6(9)10-5(3-7)4-8/h5,7-8H,2-4H2,1H3", "smiles": "O=C(OC(CO)CO)CC"}, {"compound_id": 3212013, "pref_name": "MCPA-METHYL [ISO]", "inchikey": "VWERIRLJUWTNDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO3/c1-7-5-8(11)3-4-9(7)14-6-10(12)13-2/h3-5H,6H2,1-2H3", "smiles": "COC(=O)COc1c(C)cc(Cl)cc1"}, {"compound_id": 3204692, "pref_name": "D-GLUCITOL", "inchikey": "FBPFZTCFMRRESA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2", "smiles": "OCC(O)C(O)C(O)C(O)CO"}, {"compound_id": 3207363, "pref_name": "METHYL 4-METHYLVALERATE", "inchikey": "KBCOVKHULBZKNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3", "smiles": "COC(=O)CCC(C)C"}, {"compound_id": 3221693, "pref_name": "SODIUM CETETH-13 CAR- BOXYLATE", "inchikey": "NNDGDRQCWKEWCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-18-24-19-20(21)22;/h2-19H2,1H3,(H,21,22);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCCCCCCOCCOCC([O-])=O"}, {"compound_id": 3222805, "pref_name": "4-AMINO-N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-N-(2-METHYLPROPYL)BENZENE-1-SULFONAMIDE", "inchikey": "NUMJNKDUHFCFJO-VQTJNVASSA-N", "inchi": "InChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21-22H2,1-2H3/t19-,20+/m0/s1", "smiles": "CC(C)CN(C[C@@H](O)[C@@H](N)CC1=CC=CC=C1)S(=O)(=O)C1=CC=C(N)C=C1"}, {"compound_id": 3204024, "pref_name": "TETRANDRINE", "inchikey": "WVTKBKWTSCPRNU-KYJUHHDHSA-N", "inchi": "InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1", "smiles": "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3"}, {"compound_id": 3239343, "pref_name": "RUFLOXACIN", "inchikey": "NJCJBUHJQLFDSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)", "smiles": "CN1CCN(CC1)c2c(cc3c4c2SCCn4cc(c3=O)C(=O)O)F"}, {"compound_id": 3232605, "pref_name": "2-PHENYLPROPAN-1-OL", "inchikey": "RNDNSYIPLPAXAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3", "smiles": "CC(CO)c1ccccc1"}, {"compound_id": 3211594, "pref_name": "9-FLUORO-11\u00df,17,21-TRIHYDROXY-16\u00df-METHYLPREGN-4-ENE-3,20-DIONE 21-ACETATE", "inchikey": "MOWWOWAMHCZEEC-QZIXMDIESA-N", "inchi": "InChI=1/C24H33FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h10,13,17-19,28,30H,5-9,11-12H2,1-4H3", "smiles": "O=C(OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C)C"}, {"compound_id": 3214602, "pref_name": "SALVERINE", "inchikey": "BOFYHBVFGWJLIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O2/c1-3-21(4-2)14-15-23-18-13-9-8-12-17(18)19(22)20-16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3,(H,20,22)", "smiles": "CCN(CC)CCOc1ccccc1C(=O)Nc1ccccc1"}, {"compound_id": 3430212, "pref_name": "2-(2-(3-BROMOPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-(TRIFLUOROMETHOXY)PHENYL)ACETAMIDE", "inchikey": "DLTYTRCFFSYIGO-BWAHOGKJSA-N", "inchi": "InChI=1S/C19H15BrF3N3O2S/c1-26-15(11-29-18(26)25-14-4-2-3-12(20)9-14)10-17(27)24-13-5-7-16(8-6-13)28-19(21,22)23/h2-9,11H,10H2,1H3,(H,24,27)/b25-18-", "smiles": "CN1C(=CS/C/1=N\\c2cccc(Br)c2)CC(=O)Nc3ccc(OC(F)(F)F)cc3"}, {"compound_id": 2319681, "pref_name": "ISAVUCONAZONIUM", "inchikey": "RSWOJTICKMKTER-QXLBVTBOSA-N", "inchi": "InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1", "smiles": "CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1"}, {"compound_id": 3253446, "pref_name": "TRAMADOL MET 25 -569", "inchikey": "YLHMGYVEEZJZJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H41ClN2O11/c1-30(2,28,14-16-7-4-5-12-27(16,39)15-8-6-9-17(13-15)40-3)25-22(35)20(33)21(34)23(41-25)24(36)29-18(26(37)38)10-11-19(31)32/h6,8-9,13,16,18,20-23,25,33-35,39H,4-5,7,10-12,14H2,1-3H3,(H,29,36)(H,31,32)(H,37,38)", "smiles": "C1(O)(c2cc(OC)ccc2)C(CCCC1)CN(C3C(C(C(C(O3)C(NC(C(O)=O)CCC(O)=O)=O)O)O)O)(C)(Cl)C"}, {"compound_id": 3236725, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-METHYL-2-[4-(3-METHYLTHIOPHEN-2-YL)PHENYL]PROPANOYL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "MWJGLEGMDVXLIO-JKPQCYAASA-N", "inchi": "InChI=1S/C21H24O8S/c1-10-8-9-30-17(10)11-4-6-12(7-5-11)21(2,3)20(27)29-19-15(24)13(22)14(23)16(28-19)18(25)26/h4-9,13-16,19,22-24H,1-3H3,(H,25,26)/t13-,14-,15+,16-,19?/m0/s1", "smiles": "Cc1ccsc1c1ccc(cc1)C(C)(C)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3229294, "pref_name": "4,5-DIAMINO-2-FLUORO-5-OXOVALERIC ACID HYDROCHLORIDE", "inchikey": "XJCJLRPTLDHZJI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9FN2O3.ClH/c6-2(5(10)11)1-3(7)4(8)9;/h2-3H,1,7H2,(H2,8,9)(H,10,11);1H", "smiles": "Cl.O=C(O)C(F)CC(N)C(=O)N"}, {"compound_id": 3243725, "pref_name": "CYCLOPENTENE, 1-ETHYL-2-METHYL-", "inchikey": "MMYZGQDXYZNAQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14/c1-3-8-6-4-5-7(8)2/h3-6H2,1-2H3", "smiles": "CCC1=C(C)CCC1"}, {"compound_id": 3223450, "pref_name": "1,3-BIS(PENTAFLUOROPHENYL)UREA", "inchikey": "JXOIMJFRROBTTE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H2F10N2O/c14-1-3(16)7(20)11(8(21)4(1)17)24-13(26)25-12-9(22)5(18)2(15)6(19)10(12)23/h(H2,24,25,26)", "smiles": "O=C(NC=1C(F)=C(F)C(F)=C(F)C1F)NC=2C(F)=C(F)C(F)=C(F)C2F"}, {"compound_id": 3199585, "pref_name": "GLUCAMETACIN", "inchikey": "XLVXAUNDHWERBM-IVGWJTKZSA-N", "inchi": "InChI=1S/C25H27ClN2O8/c1-13-17(10-22(32)27-19(11-29)23(33)24(34)21(31)12-30)18-9-16(36-2)7-8-20(18)28(13)25(35)14-3-5-15(26)6-4-14/h3-9,11,19,21,23-24,30-31,33-34H,10,12H2,1-2H3,(H,27,32)/t19-,21+,23+,24+/m0/s1", "smiles": "COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3217835, "pref_name": "POTASSIUM DISTEARYL PHOSPHATE", "inchikey": "UUYIGEHMMJXBBE-UHFFFAOYSA-M", "inchi": "InChI=1S/C36H75O4P.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-36H2,1-2H3,(H,37,38);/q;+1/p-1", "smiles": "CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCCCCCCCCC.[K+]"}, {"compound_id": 3234838, "pref_name": "GLIMEPIRIDE SULFONAMIDE", "inchikey": "AJEMFZRCUKJSES-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O4S/c1-3-14-11(2)10-19(15(14)20)16(21)18-9-8-12-4-6-13(7-5-12)24(17,22)23/h4-7H,3,8-10H2,1-2H3,(H,18,21)(H2,17,22,23)", "smiles": "CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)C1=O"}, {"compound_id": 3206972, "pref_name": "1-(2,-XYLYL)BIGUANIDE", "inchikey": "MKBUFYMAJHFTJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N5/c1-6-4-3-5-8(7(6)2)15(9(11)12)10(13)14/h3-5H,1-2H3,(H3,11,12)(H3,13,14)", "smiles": "Cc1cccc(N(C(N)=N)C(N)=N)c1C"}, {"compound_id": 3436716, "pref_name": "(2-(2-FLUOROPHENYL)ETHYLIDENE)HYDRAZINE", "inchikey": "ZJTPZBQIIJVIAM-IZZDOVSWSA-N", "inchi": "InChI=1S/C8H9FN2/c9-8-4-2-1-3-7(8)5-6-11-10/h1-4,6H,5,10H2/b11-6+", "smiles": "N\\N=C\\Cc1ccccc1F"}, {"compound_id": 3201254, "pref_name": "[3S-(3A,3AA,6A,8AA)]-OCTAHYDRO-7,7-DIMETHYL-8-METHYLENE-1H-3A,6-METHANOAZULENE-3-CARBOXYLIC ACID", "inchikey": "IJGMVUXEZUEDJR-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)", "smiles": "O=C(O)C1CCC2C(=C)C(C)(C)C3CCC12C3"}, {"compound_id": 3233197, "pref_name": "1-(2,3,3,5,5-PENTAMETHYL-1,2,3,4,5,6,7,8-OCTAHYDRONAPHTHALEN-2-YL)ETHAN-1-ONE", "inchikey": "MYGLBEGWORFJMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O/c1-12(18)17(6)10-13-8-7-9-15(2,3)14(13)11-16(17,4)5/h7-11H2,1-6H3", "smiles": "CC(=O)C1(C)CC2=C(CC1(C)C)C(C)(C)CCC2"}, {"compound_id": 3427616, "pref_name": "(S)-4-NITROBENZYL 1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL(PROPYL)CARBAMATE ", "inchikey": "MHXBCXIPENANJY-GDLZYMKVSA-N", "inchi": "InChI=1S/C33H42N4O6S/c1-3-21-36(33(38)43-26-27-14-16-31(17-15-27)37(39)40)30-19-23-35(24-20-30)22-18-29(28-10-6-4-7-11-28)25-34(2)44(41,42)32-12-8-5-9-13-32/h4-17,29-30H,3,18-26H2,1-2H3/t29-/m1/s1", "smiles": "CCCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)OCc4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3202421, "pref_name": "1,3,5,6,14,15,20,21-OCTADEHYDROYOHIMBAN", "inchikey": "UQVUEULZDJRMJR-UHFFFAOYSA-N", "inchi": "nChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2", "smiles": "C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1"}, {"compound_id": 3196285, "pref_name": "2-NITRO-4-TRIFLUOROMETHYLANISOLE", "inchikey": "MAAFHLOZHBKYTG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F3NO3/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3", "smiles": "O=[N+]([O-])C1=CC(=CC=C1OC)C(F)(F)F"}, {"compound_id": 3254730, "pref_name": "PYRROLIDINE, 1-(2-METHOXY-4-NITROPHENYL)-", "inchikey": "ULBJILHSWMGASA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O3/c1-16-11-8-9(13(14)15)4-5-10(11)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3", "smiles": "COc1c(ccc(c1)[N+](=O)[O-])N1CCCC1"}, {"compound_id": 3257591, "pref_name": "PROPANOIC ACID, 2-(4-CHLORO-2-METHYLPHENOXY)-, (2R)-, COMPD. WITH N-METHYLMETHANAMINE (1:1)", "inchikey": "LXJHMZRHVGVBIX-VIFPVBQESA-N", "inchi": "InChI=1S/C12H16ClNO3/c1-8-7-10(13)5-6-11(8)16-9(2)12(15)17-14(3)4/h5-7,9H,1-4H3/t9-/m0/s1", "smiles": "C[C@H](Oc1ccc(Cl)cc1C)C(=O)ON(C)C"}, {"compound_id": 3193449, "pref_name": "HEXANOIC ACID, 1,2,3-PROPANETRIYL ESTER", "inchikey": "MAYCICSNZYXLHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3", "smiles": "CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC"}, {"compound_id": 3429575, "pref_name": "SID57287842 ", "inchikey": "TYLAVIXBTRSOMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O/c1-25-19-14-8-13-18(15-19)22-23-20(16-9-4-2-5-10-16)21(24-22)17-11-6-3-7-12-17/h2-15H,1H3,(H,23,24)", "smiles": "COc1cccc(c1)c2nc(c3ccccc3)c([nH]2)c4ccccc4"}, {"compound_id": 3204345, "pref_name": "2,2'-[[3-CHLORO-4-[[4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]PHENYL]IMINO]BISETHYL BIS(HYDROGENSULPHATE)", "inchikey": "FTENRQAJNISAOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22ClN3O14S4/c19-17-13-15(22(7-9-34-38(25,26)27)8-10-35-39(28,29)30)3-6-18(17)21-20-14-1-4-16(5-2-14)37(23,24)12-11-36-40(31,32)33/h1-6,13H,7-12H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)", "smiles": "O[S](=O)(=O)OCCN(CCO[S](O)(=O)=O)c1ccc(N=Nc2ccc(cc2)[S](=O)(=O)CCO[S](O)(=O)=O)c(Cl)c1"}, {"compound_id": 3228255, "pref_name": "1,4-DICHLORO-2-(TRIFLUOROMETHYL)BENZENE", "inchikey": "DYBYUWVMLBBEMA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3Cl2F3/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H", "smiles": "FC(F)(F)C1=CC(Cl)=CC=C1Cl"}, {"compound_id": 3436100, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-PHENYL-1,4,6,7,8,9-HEXAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE", "inchikey": "POYFPBLOVRVCKS-SFHVURJKSA-N", "inchi": "InChI=1S/C22H25N3O2/c1-3-27-22(26)17-13(2)24-21-19(18(17)14-9-5-4-6-10-14)20(23)15-11-7-8-12-16(15)25-21/h4-6,9-10,18H,3,7-8,11-12H2,1-2H3,(H3,23,24,25)/t18-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Nc2nc3CCCCc3c(N)c2[C@H]1c4ccccc4"}, {"compound_id": 3429277, "pref_name": "4,6-DIHYDROXY-2-(4'-HYDROXYBENZYLIDENE)-BENZOFURAN-3(2H)-ONE ", "inchikey": "ACGXIFQKQYZLOU-ACAGNQJTSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)5-13-15(19)14-11(18)6-10(17)7-12(14)20-13/h1-7,16-18H/b13-5-", "smiles": "Oc1ccc(\\C=C\\2/Oc3cc(O)cc(O)c3C2=O)cc1"}, {"compound_id": 3222435, "pref_name": "2-MERCAPTOETHYL STEARATE", "inchikey": "FPRWILGFWFTOHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23/h23H,2-19H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCCS"}, {"compound_id": 3207270, "pref_name": "5-HYDROXYTRYPTOPHAN", "inchikey": "LDCYZAJDBXYCGN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)", "smiles": "NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O"}, {"compound_id": 3236084, "pref_name": "3-(METHYLTHIO)PROPYL ISOTHIOCYANATE", "inchikey": "LDKSCZJUIURGMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3", "smiles": "CSCCCN=C=S"}, {"compound_id": 3260503, "pref_name": "HYDROXYISOOCTYLBENZENEDISULPHONIC ACID", "inchikey": "PUPCNWZKEGTUHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O7S2/c1-10(2)6-4-3-5-7-11-12(15)8-9-13(22(16,17)18)14(11)23(19,20)21/h8-10,15H,3-7H2,1-2H3,(H,16,17,18)(H,19,20,21)", "smiles": "CC(C)CCCCCc1c(O)ccc(c1[S](O)(=O)=O)[S](O)(=O)=O"}, {"compound_id": 3211421, "pref_name": "BETA-HYDROXYISOVALERIC ACID", "inchikey": "AXFYFNCPONWUHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)", "smiles": "CC(C)(CC(=O)O)O"}, {"compound_id": 2127189, "pref_name": "LEVOKETOCONAZOLE", "inchikey": "XMAYWYJOQHXEEK-ZEQKJWHPSA-N", "inchi": "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1", "smiles": "CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1"}, {"compound_id": 3260307, "pref_name": "C12-ALKYL 3 ETHYL SULFATE", "inchikey": "SBSKZXOUCHIBBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O7S/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-14-23-15-16-24-17-18-25-26(19,20)21/h2-18H2,1H3,(H,19,20,21)", "smiles": "CCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)O"}, {"compound_id": 3243350, "pref_name": "N-DESMEHTYLDEXTRORPHAN", "inchikey": "URGAUTXLLRGLSX-BPLDGKMQSA-N", "inchi": "InChI=1S/C15H19NO/c17-11-5-4-10-7-14-12-3-1-2-6-15(12,9-16-14)13(10)8-11/h4-5,8,12,14,16-17H,1-3,6-7,9H2/t12-,14-,15-/m1/s1", "smiles": "Oc1ccc2C[C@H]3NC[C@@]4(CCCC[C@H]34)c2c1"}, {"compound_id": 3243009, "pref_name": "2,7-DICHLORO-4-METHYLQUINOLINE", "inchikey": "FTONSAARTKYOAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2N/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,1H3", "smiles": "Cc1cc(Cl)nc2c1ccc(Cl)c2"}, {"compound_id": 3453056, "pref_name": "2-(1-(4-(2-METHYL-4-(4-METHYLBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "HSSFWLUYZLOTKA-KTYVIOSCSA-N", "inchi": "InChI=1S/C21H21N5OS/c1-13-4-6-16(7-5-13)12-19-20(27)26(15(3)23-19)18-10-8-17(9-11-18)14(2)24-25-21(22)28/h4-12H,1-3H3,(H3,22,25,28)/b19-12+,24-14+", "smiles": "C\\C(=N/NC(=S)N)\\c1ccc(cc1)N2C(=N\\C(=C\\c3ccc(C)cc3)\\C2=O)C"}, {"compound_id": 3208935, "pref_name": "ERYTHROMYCIN GLUCEPTAATE", "inchikey": "ULGZDMOVFRHVEP-RALNKSIMSA-N", "inchi": "InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20+,21?,22-,23?,24?,25-,26?,28?,29+,30-,31?,32-,34?,35-,36?,37-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.OCC(O)C(O)C(O)C(O)C(O)=O"}, {"compound_id": 3223073, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXAPENTATRIACONTAN-1-OL", "inchikey": "WJWPVYGUYQUQPF-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3456665, "pref_name": "1,1,1-TRIFLUORO-3-(2,4,5-TRICHLOROPHENYLTHIO)PROPAN-2-ONE", "inchikey": "PSQMHTOLVUXQSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4Cl3F3OS/c10-4-1-6(12)7(2-5(4)11)17-3-8(16)9(13,14)15/h1-2H,3H2", "smiles": "FC(F)(F)C(=O)CSc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3250353, "pref_name": "PC(28:0)", "inchikey": "CITHEXJVPOWHKC-UUWRZZSWSA-O", "inchi": "InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1", "smiles": "CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC"}, {"compound_id": 3460012, "pref_name": "(2Z,4Z)-8-METHYL-N-(2,4-DIMETHYLPHENYL)-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "FXIHSQXLYRANKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4S/c1-12-4-6-17(14(3)8-12)23-20-24-21-11-16-10-15-9-13(2)5-7-18(15)22-19(16)25-20/h4-11H,1-3H3,(H,23,24)", "smiles": "Cc1ccc(NC2=NN=Cc3cc4cc(C)ccc4nc3S2)c(C)c1"}, {"compound_id": 3252874, "pref_name": "1-NAPHTHALENEMETHANESULFONIC ACID, 2-AMINO-", "inchikey": "HAODCXVRFDVUMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO3S/c12-11-6-5-8-3-1-2-4-9(8)10(11)7-16(13,14)15/h1-6H,7,12H2,(H,13,14,15)", "smiles": "Nc1ccc2ccccc2c1CS(=O)(=O)O"}, {"compound_id": 3253735, "pref_name": "4-(4-NITROPHENYL)BUTAN-1-OL", "inchikey": "MFYJBAQONVFIFC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO3/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7,12H,1-3,8H2", "smiles": "O=[N+]([O-])C1=CC=C(C=C1)CCCCO"}, {"compound_id": 3458547, "pref_name": "6-(3,5-DIMETHYLPHENYLTHIO)-1-(2-HYDROXYETHOXY)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "AWBWKOSITLTDDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O4S/c1-9-6-10(2)8-12(7-9)22-14-11(3)13(19)16-15(20)17(14)21-5-4-18/h6-8,18H,4-5H2,1-3H3,(H,16,19,20)", "smiles": "CC1=C(Sc2cc(C)cc(C)c2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3457733, "pref_name": "4-(4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YLAMINO)-N,N-DIETHYLBENZAMIDE", "inchikey": "GPQIBYPHUDMSPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30N6O3/c1-3-28(4-2)21(29)16-10-12-17(13-11-16)24-22-25-19(23)18(27-30)20(26-22)31-14-15-8-6-5-7-9-15/h10-13,15H,3-9,14H2,1-2H3,(H3,23,24,25,26)", "smiles": "CCN(CC)C(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1"}, {"compound_id": 3226916, "pref_name": "ISOPROPICILLIN", "inchikey": "CHEBXWARWMFQKF-MBNYWOFBSA-N", "inchi": "InChI=1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11-,12+,14-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C)(C)Oc3ccccc3)C(=O)O)C"}, {"compound_id": 3193356, "pref_name": "PENTAMETHYLBENZOIC ACID", "inchikey": "MNLKGWIYXCKWBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-6-7(2)9(4)11(12(13)14)10(5)8(6)3/h1-5H3,(H,13,14)", "smiles": "Cc1c(C)c(C)c(C(=O)O)c(C)c1C"}, {"compound_id": 3201545, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 5-[[2,4-DIHYDROXY-5-[[4-(6-METHYL-4-SULFO-2-BENZOTHIAZOLYL)PHENYL]AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-NITROPHENYL)AZO]-", "inchikey": "HKOAIEWUIIILPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H24N8O14S4/c1-17-10-29-33(30(11-17)61(53,54)55)37-36(59-29)18-2-4-20(5-3-18)38-40-24-15-25(28(46)16-27(24)45)41-42-26-14-23(60(50,51)52)12-19-13-31(62(56,57)58)34(35(47)32(19)26)43-39-21-6-8-22(9-7-21)44(48)49/h2-16,38-39,46H,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)/b40-24-,42-41+,43-34+", "smiles": "Cc1cc2c(nc(s2)c2ccc(N/N=C3/C=C(N=Nc4cc(cc5c4C(=O)/C(=N/Nc4ccc(cc4)[N+](=O)[O-])/C(=C5)S(=O)(=O)O)S(=O)(=O)O)C(=CC3=O)O)cc2)c(c1)S(=O)(=O)O"}, {"compound_id": 3260929, "pref_name": "EQUOL", "inchikey": "ADFCQWZHKCXPAJ-GFCCVEGCSA-N", "inchi": "InChI=1/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2", "smiles": "Oc1ccc(cc1)[C@H]2COc3cc(O)ccc3C2"}, {"compound_id": 3454243, "pref_name": "N'-TERT-BUTYL-2,3-DICHLORO-N'-(2-CHLOROBENZOYL)BENZOHYDRAZIDE", "inchikey": "OQJGHOJKYUGBFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl3N2O2/c1-18(2,3)23(17(25)11-7-4-5-9-13(11)19)22-16(24)12-8-6-10-14(20)15(12)21/h4-10H,1-3H3,(H,22,24)", "smiles": "CC(C)(C)N(NC(=O)c1cccc(Cl)c1Cl)C(=O)c2ccccc2Cl"}, {"compound_id": 3223777, "pref_name": "1-AZAFLUORANTHENE", "inchikey": "XQNXAFHTOWJFTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9N/c1-2-6-13-11(5-1)12-7-3-4-10-8-9-16-15(13)14(10)12/h1-9H", "smiles": "c1cc2c(cc1)c1nccc3cccc2c13"}, {"compound_id": 3227644, "pref_name": "6A-FLUORO-11\u00df,17,21-TRIHYDROXY-16A-METHYLPREGN-4-ENE-3,20-DIONE", "inchikey": "JXOONFORBFAKIN-AFYJWTTESA-N", "inchi": "InChI=1/C22H31FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h7,11,13-14,16-17,19,24,26,28H,4-6,8-10H2,1-3H3", "smiles": "O=C1C=C2C(F)CC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1"}, {"compound_id": 3221839, "pref_name": "2,2,4-TRIMETHYLPENTANE-1,3-DIYL DIFORMATE", "inchikey": "JJSQUEVEQCZSTG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O4/c1-8(2)9(14-7-12)10(3,4)5-13-6-11/h6-9H,5H2,1-4H3", "smiles": "O=COCC(C)(C)C(OC=O)C(C)C"}, {"compound_id": 3243676, "pref_name": "AZIRIDINE-2-CARBONITRILE", "inchikey": "PGZUFTROELAOMP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4N2/c4-1-3-2-5-3/h3,5H,2H2", "smiles": "N#CC1NC1"}, {"compound_id": 3220942, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, 3,4,5,6-TETRACHLORO-, 1,2-BIS(2-ETHYLHEXYL) ESTER", "inchikey": "BELGUQVGZMFEAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34Cl4O4/c1-5-9-11-15(7-3)13-31-23(29)17-18(20(26)22(28)21(27)19(17)25)24(30)32-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCC(CC)CCCC"}, {"compound_id": 3428501, "pref_name": "(4,5-DICHLORO-1H-INDOL-2-YL)-(4-METHYL-PIPERAZIN-1-YL)-METHANONE ", "inchikey": "XHDYYUNTHULNFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15Cl2N3O/c1-18-4-6-19(7-5-18)14(20)12-8-9-11(17-12)3-2-10(15)13(9)16/h2-3,8,17H,4-7H2,1H3", "smiles": "CN1CCN(CC1)C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2"}, {"compound_id": 3206154, "pref_name": "1H-PYRAZOLE-3-CARBOXAMIDE, 4,5-DIHYDRO-5-OXO-1-PHENYL-", "inchikey": "SPFXLCCBWAJCHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O2/c11-10(15)8-6-9(14)13(12-8)7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,15)", "smiles": "NC(=O)C1=NN(C(=O)C1)c1ccccc1"}, {"compound_id": 3196324, "pref_name": "TRIS(HYDROXYMETHYL)UREA", "inchikey": "XJBNELXWSXDUFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O4/c7-1-5-4(10)6(2-8)3-9/h7-9H,1-3H2,(H,5,10)", "smiles": "OCNC(=O)N(CO)CO"}, {"compound_id": 3441424, "pref_name": "1,3-DIMETHOXYBENZENE", "inchikey": "DPZNOMCNRMUKPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3", "smiles": "COc1cccc(OC)c1"}, {"compound_id": 3194273, "pref_name": "1,2-ETHANEDIAMINE, N,N,N'-TRIETHYL-N'-METHYL-", "inchikey": "IHFOKWPYAWVPAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22N2/c1-5-10(4)8-9-11(6-2)7-3/h5-9H2,1-4H3", "smiles": "CCN(C)CCN(CC)CC"}, {"compound_id": 3247211, "pref_name": "BENZENESULFONIC ACID, 4-[(2,4-DIAMINO-5-METHYLPHENYL)AZO]-", "inchikey": "HKOIFYLIHVRRCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3S/c1-8-6-13(12(15)7-11(8)14)17-16-9-2-4-10(5-3-9)21(18,19)20/h2-7H,14-15H2,1H3,(H,18,19,20)/b17-16-", "smiles": "Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)O)c(N)cc1N"}, {"compound_id": 3234830, "pref_name": "4-[(4-HYDROXYPHENYL)METHYL]OXAZOLIDINE-2,5-DIONE", "inchikey": "HOEAPYNDVBABMC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO4/c12-7-3-1-6(2-4-7)5-8-9(13)15-10(14)11-8/h1-4,8,12H,5H2,(H,11,14)", "smiles": "O=C1OC(=O)C(N1)CC2=CC=C(O)C=C2"}, {"compound_id": 2321115, "pref_name": "PF-4191834", "inchikey": "DVNQWYLVSNPCJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26)", "smiles": "Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1"}, {"compound_id": 3201312, "pref_name": "N-(2,4-DIMETHYLPHENYL)-3-OXOBUTANAMIDE", "inchikey": "HGVIAKXYAZRSEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO2/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)", "smiles": "CC(=O)CC(=O)Nc1ccc(C)cc1C"}, {"compound_id": 3459887, "pref_name": "4-(4-BROMOPHENYL)-5-(2-CHLOROPHENYL)-2-(MORPHOLIN-4-YLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "ZSFZJUMLFLHLSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18BrClN4OS/c20-14-5-7-15(8-6-14)25-18(16-3-1-2-4-17(16)21)22-24(19(25)27)13-23-9-11-26-12-10-23/h1-8H,9-13H2", "smiles": "Clc1ccccc1C2=NN(CN3CCOCC3)C(=S)N2c4ccc(Br)cc4"}, {"compound_id": 3444077, "pref_name": "7ALPHA-2'-AMINO-PHENYL-6ALPHA,14ALPHA-ENDO-ETHENOTETRAHYDROTHEBAINE", "inchikey": "ARUMQWOKVRINKP-CEXGGRCESA-N", "inchi": "InChI=1S/C27H30N2O3/c1-29-13-12-26-22-16-8-9-20(30-2)23(22)32-24(26)27(31-3)11-10-25(26,21(29)14-16)15-18(27)17-6-4-5-7-19(17)28/h4-11,18,21,24H,12-15,28H2,1-3H3/t18-,21-,24-,25-,26+,27-/m1/s1", "smiles": "COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@@]6(OC)C=C[C@@]35C[C@@H]6c7ccccc7N"}, {"compound_id": 3460853, "pref_name": "(Z)-3-BROMO-4-(3-(4-METHOXYPHENYL)-1-PHENYL-1HPYRAZOL-4-YL)BUT-3-EN-2-ONE", "inchikey": "JEIUEFJKTPXTRJ-UNOMPAQXSA-N", "inchi": "InChI=1S/C20H17BrN2O2/c1-14(24)19(21)12-16-13-23(17-6-4-3-5-7-17)22-20(16)15-8-10-18(25-2)11-9-15/h3-13H,1-2H3/b19-12-", "smiles": "COc1ccc(cc1)c2nn(cc2\\C=C(/Br)\\C(=O)C)c3ccccc3"}, {"compound_id": 3437772, "pref_name": "2-(2-NITROPHENYLIMINO)-5-(4-CHLOROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "JESAOBMYYPXKHF-ZROIWOOFSA-N", "inchi": "InChI=1S/C16H10ClN3O3S/c17-11-7-5-10(6-8-11)9-14-15(21)19-16(24-14)18-12-3-1-2-4-13(12)20(22)23/h1-9H,(H,18,19,21)/b14-9-", "smiles": "[O-][N+](=O)c1ccccc1\\N=C\\2/NC(=O)\\C(=C\\c3ccc(Cl)cc3)\\S2"}, {"compound_id": 3208972, "pref_name": "(TETRAHYDRO-2-FURYL)METHYL BUTYRATE", "inchikey": "DPZVDLFOAZNCBU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h8H,2-7H2,1H3", "smiles": "O=C(OCC1OCCC1)CCC"}, {"compound_id": 3447552, "pref_name": "2-(2-CHLOROACETAMIDO)-N-(4-FLUOROPHENYL)-3-(FURAN-2-YL)PROPANAMIDE", "inchikey": "AQMQLBUQFGAJAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClFN2O3/c16-9-14(20)19-13(8-12-2-1-7-22-12)15(21)18-11-5-3-10(17)4-6-11/h1-7,13H,8-9H2,(H,18,21)(H,19,20)", "smiles": "Fc1ccc(NC(=O)C(Cc2occc2)NC(=O)CCl)cc1"}, {"compound_id": 3433547, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(Z)-KETOXIME N-O-(2\\\"-METHYL)PROPYL ETHER", "inchikey": "AWQOOUGJNQTWGX-VZLAKPTRSA-N", "inchi": "InChI=1S/C17H29NO/c1-13(2)12-19-18-15(4)9-10-16-14(3)8-7-11-17(16,5)6/h8-10,13,16H,7,11-12H2,1-6H3/b10-9+,18-15-", "smiles": "CC(C)CO\\N=C(\\C)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3220825, "pref_name": "5-(ETHYLTHIO)-O-ANISIC ACID", "inchikey": "ICHLZNKXBSZZON-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3S/c1-3-14-7-4-5-9(13-2)8(6-7)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)", "smiles": "CCSc1ccc(OC)c(c1)C(=O)O"}, {"compound_id": 3444115, "pref_name": "2-((4-(1-(BENZYLIDENEHYDRAZONO)ETHYL)PHENYL)CARBAMOYL)BENZOIC ACID", "inchikey": "KLNZNWNOCIDHBF-XZVFWACVSA-N", "inchi": "InChI=1S/C23H19N3O3/c1-16(26-24-15-17-7-3-2-4-8-17)18-11-13-19(14-12-18)25-22(27)20-9-5-6-10-21(20)23(28)29/h2-15H,1H3,(H,25,27)(H,28,29)/b24-15+,26-16+", "smiles": "C\\C(=N/N=C/c1ccccc1)\\c2ccc(NC(=O)c3ccccc3C(=O)O)cc2"}, {"compound_id": 3435469, "pref_name": "ETHYL 2-(7-(1,3-DIOXOISOINDOLIN-2-YL)-6-FLUORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)ACETATE", "inchikey": "WEYAWYIZDANBKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15FN2O6/c1-2-28-18(25)9-22-15-7-13(21)14(8-16(15)29-10-17(22)24)23-19(26)11-5-3-4-6-12(11)20(23)27/h3-8H,2,9-10H2,1H3", "smiles": "CCOC(=O)CN1C(=O)COc2cc(N3C(=O)c4ccccc4C3=O)c(F)cc12"}, {"compound_id": 3203272, "pref_name": "PROPANENITRILE, 3-[[2-CHLORO-4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]AMINO]-", "inchikey": "GXWOMHNHOZYRMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2N5O2/c16-12-8-10(2-4-14(12)19-7-1-6-18)20-21-15-5-3-11(22(23)24)9-13(15)17/h2-5,8-9,19H,1,7H2/b21-20+", "smiles": "[O-][N+](=O)c1cc(Cl)c(cc1)N=Nc1ccc(NCCC#N)c(Cl)c1"}, {"compound_id": 3213023, "pref_name": "(1-METHYLETHYLIDENE)BIS(2,6-DIBROMO-4,1-PHENYLENE) BISMETHACRYLATE", "inchikey": "FKRRNHGDZIXAEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20Br4O4/c1-11(2)21(28)30-19-15(24)7-13(8-16(19)25)23(5,6)14-9-17(26)20(18(27)10-14)31-22(29)12(3)4/h7-10H,1,3H2,2,4-6H3", "smiles": "CC(=C)C(=O)Oc1c(Br)cc(cc1Br)C(C)(C)c1cc(Br)c(OC(=O)C(=C)C)c(Br)c1"}, {"compound_id": 3217008, "pref_name": "5-HEXYLDIHYDRO-4-METHYLFURAN-2(3H)-ONE", "inchikey": "XNRLAEXLQFIKEY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-3-4-5-6-7-10-9(2)8-11(12)13-10/h9-10H,3-8H2,1-2H3", "smiles": "O=C1OC(CCCCCC)C(C)C1"}, {"compound_id": 3244732, "pref_name": "4-(2,5-DIHYDRO-2,5-DIOXO-1H-PYRROL-1-YL)BENZENE-1-SULPHONYL AZIDE", "inchikey": "YMAGPUHECDCODP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N4O4S/c11-12-13-19(17,18)8-3-1-7(2-4-8)14-9(15)5-6-10(14)16/h1-6H", "smiles": "[N-]=[N+]=NS(=O)(=O)c1ccc(cc1)N1C(=O)C=CC1=O"}, {"compound_id": 3432691, "pref_name": "N-[(2-HYDROXYETHYL)-2-(2-METHYL-3-(2-METHYLPHENYL)-4(3H)-QUINAZOLIN-8-YLOXY)]ACETAMIDE ", "inchikey": "JVZIROKLHCQSJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O4/c1-13-6-3-4-8-16(13)23-14(2)22-19-15(20(23)26)7-5-9-17(19)27-12-18(25)21-10-11-24/h3-9,24H,10-12H2,1-2H3,(H,21,25)", "smiles": "CC1=Nc2c(OCC(=O)NCCO)cccc2C(=O)N1c3ccccc3C"}, {"compound_id": 3239644, "pref_name": "ETHYLCYCLOHEXANEDITHIOL", "inchikey": "QKACLVHIJAYRIA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16S2/c1-2-7-5-3-4-6-8(7,9)10/h7,9-10H,2-6H2,1H3", "smiles": "SC1(S)CCCCC1CC"}, {"compound_id": 3199164, "pref_name": "1-METHOXYTRIDEC-5-ENE.", "inchikey": "YPYDBPSWBZGYLW-MDZDMXLPSA-N", "inchi": "InChI=1S/C14H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-2/h9-10H,3-8,11-14H2,1-2H3/b10-9+", "smiles": "CCCCCCC/C=C/CCCCOC"}, {"compound_id": 3209630, "pref_name": "SINITRODIL", "inchikey": "POVFCWQCRHXYAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O5/c13-10-8-3-1-2-4-9(8)16-7-11(10)5-6-17-12(14)15/h1-4H,5-7H2", "smiles": "[O-][N+](=O)OCCN1COc2ccccc2C1=O"}, {"compound_id": 3207821, "pref_name": "ESFENVALERATE", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "inchi": "InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1", "smiles": "CC(C)[C@H](C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1"}, {"compound_id": 3216341, "pref_name": "4-(2-AMINOPROPYL)MORPHOLINE", "inchikey": "SWZKXIPDGAAYKE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16N2O/c1-7(8)6-9-2-4-10-5-3-9/h7H,2-6,8H2,1H3", "smiles": "O1CCN(CC1)CC(N)C"}, {"compound_id": 3243961, "pref_name": "(S)-2-(3,4-DIHYDROXYPHENYL)-7-(\u00df-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-5-HYDROXY-4H-1-BENZOPYRAN-4-ONE", "inchikey": "RAFHNDRXYHOLSH-SFTVRKLSSA-N", "inchi": "InChI=1/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2", "smiles": "O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C(O)=C4)C1"}, {"compound_id": 3237283, "pref_name": "PREMAZEPAM", "inchikey": "CNWSHOJSFGGNLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O/c1-10-14-12(9-18(10)2)17-13(19)8-16-15(14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,17,19)", "smiles": "Cn1cc2NC(=O)CN=C(c3ccccc3)c2c1C"}, {"compound_id": 3252735, "pref_name": "ETHANONE, 1,1'-[METHYLENEBIS(4,5,6-TRIHYDROXY-3,1-PHENYLENE)]BIS-", "inchikey": "DSAUCRKFFBMTMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O8/c1-6(18)10-4-8(12(20)16(24)14(10)22)3-9-5-11(7(2)19)15(23)17(25)13(9)21/h4-5,20-25H,3H2,1-2H3", "smiles": "CC(=O)C1=C(O)C(O)=C(O)C(CC2=CC(C(C)=O)=C(O)C(O)=C2O)=C1"}, {"compound_id": 3227782, "pref_name": "PHENIRAMINE N-OXIDE", "inchikey": "OBBDJQMNZLQVAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3", "smiles": "C[N+](C)(CCC(c1ccccc1)c2ccccn2)[O-]"}, {"compound_id": 3255217, "pref_name": "ERUCIC ACID, MONOESTER WITH 1,2,3-PROPANETRIOL", "inchikey": "TZDOBCZHGBGJLS-KTKRTIGZSA-N", "inchi": "InChI=1S/C25H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h9-10,24,26-27H,2-8,11-23H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCCCCCC(=O)OC(CO)CO"}, {"compound_id": 3231434, "pref_name": "3-BROMO-N-METHYLANILINE", "inchikey": "HKOSFZXROYRVJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3", "smiles": "CNC1=CC(Br)=CC=C1"}, {"compound_id": 3223767, "pref_name": "BENZENEMETHANAMINE, N-ETHYL-2-METHOXY-N-[(2-METHOXYPHENYL)METHYL]-", "inchikey": "YOZOQWSDVMUIEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO2/c1-4-19(13-15-9-5-7-11-17(15)20-2)14-16-10-6-8-12-18(16)21-3/h5-12H,4,13-14H2,1-3H3", "smiles": "CCN(Cc1c(OC)cccc1)Cc1c(OC)cccc1"}, {"compound_id": 3436694, "pref_name": "N-(1-(4-CHLOROBENZOYL)-3,5-DIMETHYLPYRAZOLE-4-YL)-4-CHLOROBENZAMIDE", "inchikey": "WOCUGBOVWGMICD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15Cl2N3O2/c1-11-17(22-18(25)13-3-7-15(20)8-4-13)12(2)24(23-11)19(26)14-5-9-16(21)10-6-14/h3-10H,1-2H3,(H,22,25)", "smiles": "Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1NC(=O)c3ccc(Cl)cc3"}, {"compound_id": 3195085, "pref_name": "2-(N-(O-METHYLPHENYL)CARBAMOYL)-3-NAPHTHYL ACETATE", "inchikey": "PMRFWCJXRSRVPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17NO3/c1-13-7-3-6-10-18(13)21-20(23)17-11-15-8-4-5-9-16(15)12-19(17)24-14(2)22/h3-12H,1-2H3,(H,21,23)", "smiles": "CC(=O)Oc1cc2c(cccc2)cc1C(=O)Nc1ccccc1C"}, {"compound_id": 3446433, "pref_name": "2-(PIPERAZIN-1-YL)ETHYL 3-(7-HYDROXY-5-PHENYL-1,8-NAPHTHYRIDIN-2-YL)PROPANOATE", "inchikey": "YOCGGOXVKLCFJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H26N4O3/c28-21-16-20(17-4-2-1-3-5-17)19-8-6-18(25-23(19)26-21)7-9-22(29)30-15-14-27-12-10-24-11-13-27/h1-6,8,16,24H,7,9-15H2,(H,25,26,28)", "smiles": "Oc1cc(c2ccccc2)c3ccc(CCC(=O)OCCN4CCNCC4)nc3n1"}, {"compound_id": 3236003, "pref_name": "ISOPROPYL NITRITE", "inchikey": "SKRDXYBATCVEMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO2/c1-3(2)6-4-5/h3H,1-2H3", "smiles": "CC(C)ON=O"}, {"compound_id": 3235414, "pref_name": "CROMOGLICATE LISETIL", "inchikey": "NGJJDHCBOKNREV-FQEVSTJZSA-N", "inchi": "InChI=1S/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/t20-/m0/s1", "smiles": "CCOC(=O)C1=CC(=O)c2c(OCC(COc3cccc4OC(=CC(=O)c34)C(=O)OCC)OC(=O)[C@@H](N)CCCCN)cccc2O1"}, {"compound_id": 2320370, "pref_name": "XL-888", "inchikey": "LHGWWAFKVCIILM-HLRQEUIKSA-N", "inchi": "InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1", "smiles": "CC[C@@H](C)Nc1cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O"}, {"compound_id": 3203345, "pref_name": "4-OXAZOLEMETHANOL, 4-ETHYL-2-(8-HEPTADECEN-1-YL)-4,5-DIHYDRO-", "inchikey": "FYWZXBFLSZJILE-VAWYXSNFSA-N", "inchi": "InChI=1S/C23H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-24-23(4-2,20-25)21-26-22/h11-12,25H,3-10,13-21H2,1-2H3/b12-11+", "smiles": "CCCCCCCC/C=C/CCCCCCCC1=NC(CC)(CO)CO1"}, {"compound_id": 3457945, "pref_name": "2-(3-METHYL-5-OXO-4-[(PYRIDIN-4-YLMETHYLENE)AMINO]-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)ACETOHYDRAZIDE", "inchikey": "XMKIQPNXQYYHLE-MKMNVTDBSA-N", "inchi": "InChI=1S/C11H13N7O2/c1-8-16-17(7-10(19)15-12)11(20)18(8)14-6-9-2-4-13-5-3-9/h2-6H,7,12H2,1H3,(H,15,19)/b14-6+", "smiles": "CC1=NN(CC(=O)NN)C(=O)N1\\N=C\\c2ccncc2"}, {"compound_id": 3205435, "pref_name": "BUTYL-1,1'-BIPHENYL", "inchikey": "RMSGQZDGSZOJMU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18/c1-2-3-9-14-12-7-8-13-16(14)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9H2,1H3", "smiles": "C=1C=CC(=CC1)C=2C=CC=CC2CCCC"}, {"compound_id": 3221349, "pref_name": "PHOSPHOROTHIOIC ACID, O,O,O-TRIPHENYL ESTER", "inchikey": "IKXFIBBKEARMLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15O3PS/c23-22(19-16-10-4-1-5-11-16,20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H", "smiles": "S=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": 3459795, "pref_name": "5-(3-METHOXYPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "SVAWQIPJZVHKCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O4/c1-21-14-4-2-3-12(9-14)16-10-15(17-22-16)11-5-7-13(8-6-11)18(19)20/h2-9,16H,10H2,1H3", "smiles": "COc1cccc(c1)C2CC(=NO2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3194028, "pref_name": "3-METHYLBUTYRYLCARNITINE", "inchikey": "IGQBPDJNUXPEMT-SNVBAGLBSA-O", "inchi": "InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/p+1/t10-/m1/s1", "smiles": "CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C"}, {"compound_id": 3444313, "pref_name": "20-(O-ISOPROPYL)-OXIMINO-3BETA-HYDROXY-PREGN-5,16-DIENE", "inchikey": "NHXGLJNJYKPMRP-UIVXXDDVSA-N", "inchi": "InChI=1S/C24H37NO2/c1-15(2)27-25-16(3)20-8-9-21-19-7-6-17-14-18(26)10-12-23(17,4)22(19)11-13-24(20,21)5/h6,8,15,18-19,21-22,26H,7,9-14H2,1-5H3/b25-16+/t18-,19-,21-,22-,23-,24+/m0/s1", "smiles": "CC(C)O\\N=C(/C)\\C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3257381, "pref_name": "4-IODO-2,5-DIMETHOXY-N-[(2-METHOXYPHENYL)METHYL]BENZENEETHANAMINE", "inchikey": "ZFUOLNAKPBFDIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3", "smiles": "COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)I)OC"}, {"compound_id": 3197039, "pref_name": "1-O-A-D-GLUCOPYRANOSYL-D-FRUCTOSE", "inchikey": "NMELTECMHKKXLF-DGQJZECASA-N", "inchi": "InChI=1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4,6-15,17-21H,1-3H2", "smiles": "O=C(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)CO"}, {"compound_id": 2128232, "pref_name": "SODIUM GLYCIDIDAZOLE", "inchikey": "FWYUJENICVGSJH-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H23N7O10.Na/c1-12-19-7-14(24(30)31)22(12)3-5-34-17(28)10-21(9-16(26)27)11-18(29)35-6-4-23-13(2)20-8-15(23)25(32)33;/h7-8H,3-6,9-11H2,1-2H3,(H,26,27);/q;+1/p-1", "smiles": "Cc1ncc([N+](=O)[O-])n1CCOC(=O)CN(CC(=O)[O-])CC(=O)OCCn1c([N+](=O)[O-])cnc1C.[Na+]"}, {"compound_id": 3233640, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2-[2-(ETHYLPHENYLAMINO)ETHYL]-", "inchikey": "JXOIGNIYEXYEGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O2/c1-2-19(14-8-4-3-5-9-14)12-13-20-17(21)15-10-6-7-11-16(15)18(20)22/h3-11H,2,12-13H2,1H3", "smiles": "CCN(CCN1C(=O)c2c(cccc2)C1=O)c1ccccc1"}, {"compound_id": 3219999, "pref_name": "CYANIDIN", "inchikey": "VEVZSMAEJFVWIL-UHFFFAOYSA-O", "inchi": "InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1", "smiles": "Oc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(O)c1"}, {"compound_id": 3443838, "pref_name": "(E)-1-(2,4-DICHLOROPHENYL)-2-(4-FLUOROPHENYL)ETHENE", "inchikey": "XGKSPLODOLQOAD-DAFODLJHSA-N", "inchi": "InChI=1S/C14H9Cl2F/c15-12-6-5-11(14(16)9-12)4-1-10-2-7-13(17)8-3-10/h1-9H/b4-1+", "smiles": "Fc1ccc(\\C=C\\c2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3212040, "pref_name": "3,5-DI-TERT-BUTYLPHENOL", "inchikey": "ZDWSNKPLZUXBPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3", "smiles": "CC(C)(C)c1cc(cc(O)c1)C(C)(C)C"}, {"compound_id": 3218251, "pref_name": "?-D-GLUCOPYRANOSIDE, (3?,6?,16?,20R,24S)-20,24-EPOXY-16,25-DIHYDROXY-3-(?-D-XYLOPYRANOSYLOXY)-9,19-CYCLOLANOSTAN-6-YL", "inchikey": "QMNWISYXSJWHRY-CSXKERSZSA-N", "inchi": "InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21-,22-,23?,24?,25+,26+,27-,28+,29-,30-,31+,32?,33+,34-,37-,38+,39-,40?,41-/m1/s1", "smiles": "CC(C)(O)[C@@H]1CC[C@@](C)(O1)[C@H]2[C@H](O)C[C@@]3(C)C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C6C(C)(C)C(CC[C@@]67CC47CC[C@]23C)O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O"}, {"compound_id": 3209152, "pref_name": "4-HYDROXY-1,5-NAPHTHYRIDINE-3-CARBOXYLIC ACID", "inchikey": "LODIKMSUDZMCFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O3/c12-8-5(9(13)14)4-11-6-2-1-3-10-7(6)8/h1-4H,(H,11,12)(H,13,14)", "smiles": "OC(=O)c1c[nH]c2c(nccc2)c1=O"}, {"compound_id": 3206540, "pref_name": "1-IODO-1-PHENYLETHANE", "inchikey": "HOVGFTKZAOQJEF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9I/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3", "smiles": "IC(C=1C=CC=CC1)C"}, {"compound_id": 3197871, "pref_name": "SODIUM S-[2-[[[4-[[1-[[(2,4-DIMETHOXYPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]PHENYL]SULPHONYL]AMINO]ETHYL] THIOSULPHATE", "inchikey": "UCWALYFQJRFGBX-UHFFFAOYSA-M", "inchi": 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"InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1", "smiles": "COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O"}, {"compound_id": 3255803, "pref_name": "ESTRAGOLE", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3", "smiles": "COc1ccc(CC=C)cc1"}, {"compound_id": 3225064, "pref_name": "DIBUTYLBIS[(1-OXOHEXYL)OXY]STANNANE", "inchikey": "RTSDIJDRLOTGRD-UHFFFAOYSA-L", "inchi": "InChI=1/2C6H12O2.2C4H9.Sn/c2*1-2-3-4-5-6(7)8;2*1-3-4-2;/h2*2-5H2,1H3,(H,7,8);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC20H40O4Sn/c1-5-9-13-15-19(21)23-25(17-11-7-3,18-12-8-4)24-20(22)16-14-10-6-2/h5-18H2,1-4H3", "smiles": "O=C(O[Sn](OC(=O)CCCCC)(CCCC)CCCC)CCCCC"}, {"compound_id": 3206796, "pref_name": "O-FLUORO-\u00df-NITROSTYRENE", "inchikey": "NKZSNHAEWKEFNE-AATRIKPKSA-N", "inchi": "InChI=1/C8H6FNO2/c9-8-4-2-1-3-7(8)5-6-10(11)12/h1-6H", "smiles": "O=[N+]([O-])C=CC=1C=CC=CC1F"}, {"compound_id": 3231268, "pref_name": "(PERFLUOROHEXYL)ETHYL 3-DIBUTYLAMINOPROPIONATE", "inchikey": "PVWBDQDATFFARD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26F13NO2/c1-3-5-9-33(10-6-4-2)11-7-13(34)35-12-8-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-12H2,1-2H3", "smiles": "CCCCN(CCCC)CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3199527, "pref_name": "PYRIDAZINE, 3,6-DICHLORO-", "inchikey": "GUSWJGOYDXFJSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Cl2N2/c5-3-1-2-4(6)8-7-3/h1-2H", "smiles": "Clc1nnc(Cl)cc1"}, {"compound_id": 3447840, "pref_name": "1-CYCLOPROPYL-3-(HYDROXY(3,4,5-TRIMETHOXYPHENYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "NVNZALFUBBPNCQ-PFONDFGASA-N", "inchi": "InChI=1S/C17H19NO6/c1-22-12-6-9(7-13(23-2)16(12)24-3)15(20)14-11(19)8-18(17(14)21)10-4-5-10/h6-7,10,20H,4-5,8H2,1-3H3/b15-14-", "smiles": "COc1cc(cc(OC)c1OC)\\C(=C\\2/C(=O)CN(C3CC3)C2=O)\\O"}, {"compound_id": 3439113, "pref_name": "1-(4-CHLOROPHENYL)-5-(2,4-DIMETHOXYPHENYL)-4-PHENYL-1HPYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER", "inchikey": "WNRFMCSCPDFOPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClN2O4/c1-4-33-26(30)24-23(17-8-6-5-7-9-17)25(21-15-14-20(31-2)16-22(21)32-3)29(28-24)19-12-10-18(27)11-13-19/h5-16H,4H2,1-3H3", "smiles": "CCOC(=O)c1nn(c2ccc(Cl)cc2)c(c3ccc(OC)cc3OC)c1c4ccccc4"}, {"compound_id": 3446168, "pref_name": "2-(N'-(4-METHOXY-BENZYLIDENE-HYDRAZINO))-3-(3-METHOXYPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "HRYHSJUDRVYNBL-IWIPYMOSSA-N", "inchi": "InChI=1S/C23H20N4O3/c1-29-18-12-10-16(11-13-18)15-24-26-23-25-21-9-4-3-8-20(21)22(28)27(23)17-6-5-7-19(14-17)30-2/h3-15H,1-2H3,(H,25,26)/b24-15-", "smiles": "COc1ccc(\\C=N/NC2=Nc3ccccc3C(=O)N2c4cccc(OC)c4)cc1"}, {"compound_id": 3430060, "pref_name": "7-GEM-DIFLUOROMETHYLENATED GENISTEIN", "inchikey": "XCFDFMSJNAXIGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10F2O5/c17-16(18)23-10-5-12(20)14-13(6-10)22-7-11(15(14)21)8-1-3-9(19)4-2-8/h1-7,16,19-20H", "smiles": "Oc1ccc(cc1)C2=COc3cc(OC(F)F)cc(O)c3C2=O"}, {"compound_id": 3261718, "pref_name": "(2Z)-2-[(1,1-DIMETHYLETHYL)IMINO]TETRAHYDRO-3-(1-METHYLETHYL)-5-PHENYL-4H-1,3,5-THIADIAZIN-4-ONE", "inchikey": "PRLVTUNWOQKEAI-VKAVYKQESA-N", "inchi": "InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-", "smiles": "CC(C)N1/C(=N/C(C)(C)C)/SCN(C1=O)C2=CC=CC=C2"}, {"compound_id": 3196339, "pref_name": "SINTOFEN METABOLITE (SC 3095)", "inchikey": "YBJKMXUEXSRQBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O5/c18-10-4-6-11(7-5-10)20-12-2-1-3-13(25-9-8-21)14(12)16(22)15(19-20)17(23)24/h1-7,21H,8-9H2,(H,23,24)", "smiles": "O=C(O)C2=NN(c1ccc(Cl)cc1)c3cccc(OCCO)c3C2=O"}, {"compound_id": 3206460, "pref_name": "DIBROMONITROMETHANE", "inchikey": "GQEVYCCMYUNRHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/CHBr2NO2/c2-1(3)4(5)6/h1H", "smiles": "[O-][N+](=O)C(Br)Br"}, {"compound_id": 3439553, "pref_name": "1,5-DIMETHYL-2-PHENYL-4-(3,4,5-TRIMETHOXYBENZYLIDENEAMINO)-1H-PYRAZOL-3(2H)-ONE", "inchikey": "DHPKWEDQAFHLJA-LPYMAVHISA-N", "inchi": "InChI=1S/C21H23N3O4/c1-14-19(21(25)24(23(14)2)16-9-7-6-8-10-16)22-13-15-11-17(26-3)20(28-5)18(12-15)27-4/h6-13H,1-5H3/b22-13+", "smiles": "COc1cc(\\C=N\\C2=C(C)N(C)N(C2=O)c3ccccc3)cc(OC)c1OC"}, {"compound_id": 3429340, "pref_name": "1-CYCLOHEXYL-2-[4-(4,3'-DICHLOROBIPHENYL-2-YLMETHOXY)PHENYL]-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "NBCUIHSPCQSERV-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H28Cl2N2O3/c34-25-6-4-5-22(17-25)29-15-12-26(35)18-24(29)20-40-28-13-9-21(10-14-28)32-36-30-19-23(33(38)39)11-16-31(30)37(32)27-7-2-1-3-8-27/h4-6,9-19,27H,1-3,7-8,20H2,(H,38,39)", "smiles": "OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4cc(Cl)ccc4c5cccc(Cl)c5)cc3)n2C6CCCCC6"}, {"compound_id": 3254500, "pref_name": "4-ISOBUTYLANILINE", "inchikey": "JSHQATXVCGCYJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8H,7,11H2,1-2H3", "smiles": "CC(C)Cc1ccc(N)cc1"}, {"compound_id": 3200011, "pref_name": "2,2,3-TRIMETHYLPENTANE", "inchikey": "XTDQDBVBDLYELW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18/c1-6-7(2)8(3,4)5/h7H,6H2,1-5H3", "smiles": "CCC(C)C(C)(C)C"}, {"compound_id": 3457801, "pref_name": "O-BENZOYL-N'-[(1E)-2-NITROPHENYLMETHYLIDENE]BENZOHYDRAZIDE", "inchikey": "COYBTIIEFFUGON-HYARGMPZSA-N", "inchi": "InChI=1S/C21H15N3O4/c25-20(15-8-2-1-3-9-15)17-11-5-6-12-18(17)21(26)23-22-14-16-10-4-7-13-19(16)24(27)28/h1-14H,(H,23,26)/b22-14+", "smiles": "[O-][N+](=O)c1ccccc1\\C=N\\NC(=O)c2ccccc2C(=O)c3ccccc3"}, {"compound_id": 3216411, "pref_name": "TETRAMETHYLARSONIUM", "inchikey": "NZTXPNNZHAACBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H12As/c1-5(2,3)4/h1-4H3/q+1", "smiles": "C[As+](C)(C)C"}, {"compound_id": 3220915, "pref_name": "BENZENE, 1-BROMO-4-(PHENYLSULFONYL)- (9CI)", "inchikey": "WUQDRRXKNVIWIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9BrO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H", "smiles": "Brc1ccc(cc1)S(=O)(=O)c1ccccc1"}, {"compound_id": 3197795, "pref_name": "1,8-DINITROPYRENE", "inchikey": "BLYXNIHKOMELAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H", "smiles": "[O-][N+](=O)c1ccc2ccc3ccc([N+]([O-])=O)c4ccc1c2c34"}, {"compound_id": 3253889, "pref_name": "3-(3,4-DICHLOROPHENYL)-3-PHENYLPROPIONIC ACID", "inchikey": "JRHMQMLBHSQASA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12Cl2O2/c16-13-7-6-11(8-14(13)17)12(9-15(18)19)10-4-2-1-3-5-10/h1-8,12H,9H2,(H,18,19)", "smiles": "O=C(O)CC(C=1C=CC=CC1)C2=CC=C(Cl)C(Cl)=C2"}, {"compound_id": 3239267, "pref_name": "2,5-DIMERCAPTOTEREPHTHALIC ACID", "inchikey": "YYGZWQNDFRCZIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O4S2/c9-7(10)3-1-5(13)4(8(11)12)2-6(3)14/h1-2,13-14H,(H,9,10)(H,11,12)", "smiles": "OC(=O)c1cc(S)c(cc1S)C(=O)O"}, {"compound_id": 3241205, "pref_name": "BROMOACETYL CHLORIDE", "inchikey": "SYZRZLUNWVNNNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2BrClO/c3-1-2(4)5/h1H2", "smiles": "ClC(=O)CBr"}, {"compound_id": 3247822, "pref_name": "5-BROMONAPROXEN, (S)-", "inchikey": "HCCFERHCGFJYGK-QMMMGPOBSA-N", "inchi": "InChI=1S/C13H11BrO3/c1-17-11-6-5-9-8(7-12(15)16)3-2-4-10(9)13(11)14/h2-6H,7H2,1H3,(H,15,16)", "smiles": "C.COc1c(Br)c2cccc(CC(=O)O)c2cc1"}, {"compound_id": 3457937, "pref_name": "(25R)-26-O-BETA-D-GLUCOPYRANOSYL-22ALPHA-METHOXY-5BETA-FUROSTAN-3BETA,26-DIOL3-O-[BETA-D-GLUCOPYRANOSYL-(1->2)-O-BETA-D-GALACTOPYRANOSIDE]", "inchikey": "FDASUPFDHLZNSK-OXBGTPPJSA-N", "inchi": "InChI=1S/C46H78O19/c1-20(19-59-41-38(56)35(53)32(50)28(16-47)61-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)60-43-40(37(55)34(52)30(18-49)63-43)64-42-39(57)36(54)33(51)29(17-48)62-42/h20-43,47-57H,6-19H2,1-5H3/t20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30+,31-,32+,33-,34+,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-,46+/m0/s1", "smiles": "CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]1C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O"}, {"compound_id": 3257952, "pref_name": "2-ISOPROPYL-4-METHYLPHENOL", "inchikey": "DSTPUJAJSXTJHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-7(2)9-6-8(3)4-5-10(9)11/h4-7,11H,1-3H3", "smiles": "CC(C)c1cc(C)ccc1O"}, {"compound_id": 3242991, "pref_name": "3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-2H-BENZOPYRAN-6-YL ACETATE", "inchikey": "ZAKOWWREFLAJOT-CEFNRUSXSA-N", "inchi": "InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1"}, {"compound_id": 3224900, "pref_name": "4-METHYLOCTANE", "inchikey": "DOGIHOCMZJUJNR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3", "smiles": "CCCCC(C)CCC"}, {"compound_id": 3239041, "pref_name": "4-((2,3-DIHYDRO-5-BENZOFURANYL)METHYL)PIPERAZINE-1-CARBALDEHYDE", "inchikey": "INHPLXJZZJIRNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O2/c17-11-16-6-4-15(5-7-16)10-12-1-2-14-13(9-12)3-8-18-14/h1-2,9,11H,3-8,10H2", "smiles": "O=CN1CCN(Cc2cc3c(OCC3)cc2)CC1"}, {"compound_id": 3451923, "pref_name": "1-[(2E)-3-(1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOL-4-YL)PROP-2-ENOYL]-4-PYRIDIN-4-YLPIPERAZINE", "inchikey": "DYDVHKHQTRSQGK-VOTSOKGWSA-N", "inchi": "InChI=1S/C26H24N6O/c33-25(31-18-16-30(17-19-31)23-10-14-28-15-11-23)7-6-22-20-32(24-4-2-1-3-5-24)29-26(22)21-8-12-27-13-9-21/h1-15,20H,16-19H2/b7-6+", "smiles": "O=C(\\C=C\\c1cn(nc1c2ccncc2)c3ccccc3)N4CCN(CC4)c5ccncc5"}, {"compound_id": 3258973, "pref_name": "BENZOYL CHLORIDE, 3-(CHLOROSULFONYL)-", "inchikey": "XWEBTVZIZWEJOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O3S/c8-7(10)5-2-1-3-6(4-5)13(9,11)12/h1-4H", "smiles": "ClC(=O)c1cccc(c1)S(=O)(=O)Cl"}, {"compound_id": 3460672, "pref_name": "3-(4-FLUOROPHENYL)-4-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-1-PHENYL-1H-PYRAZOLE", "inchikey": "PWQCMUQXSDHQSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19FN4/c1-18-16-24(30(27-18)22-10-6-3-7-11-22)23-17-29(21-8-4-2-5-9-21)28-25(23)19-12-14-20(26)15-13-19/h2-17H,1H3", "smiles": "Cc1cc(c2cn(nc2c3ccc(F)cc3)c4ccccc4)n(n1)c5ccccc5"}, {"compound_id": 3205016, "pref_name": "2-ETHOXY-2,6,6-TRIMETHYL-9-METHYLENEBICYCLO[3.3.1]NONANE", "inchikey": "LUNAXRIJWWBQTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-6-16-15(5)10-8-12-11(2)13(15)7-9-14(12,3)4/h12-13H,2,6-10H2,1,3-5H3", "smiles": "CCOC1(C)CCC2C(=C)C1CCC2(C)C"}, {"compound_id": 3456814, "pref_name": "2-METHOXY-5-PHENETHYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "GTTDWCVFUCAOOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16NO2PS/c1-13-15(16)12-9-11(14-15)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,12,16)", "smiles": "COP1(=S)NCC(CCc2ccccc2)O1"}, {"compound_id": 3427492, "pref_name": "3-((6-CHLOROPYRIDIN-3-YL)METHYL)THIAZOL-2(3H)-IMINE ", "inchikey": "RLSQXMJPNPUPPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClN3S/c10-8-2-1-7(5-12-8)6-13-3-4-14-9(13)11/h1-5,11H,6H2", "smiles": "Clc1ccc(CN2C=CSC2=N)cn1"}, {"compound_id": 2324791, "pref_name": "IRSENONTRINE", "inchikey": "CKJDCNZBABIEBZ-HNNXBMFYSA-N", "inchi": "InChI=1S/C22H22N4O3/c1-12-9-23-22(28-3)13(2)19(12)14-4-5-16-18(8-14)25-21(27)17-10-24-26(20(16)17)15-6-7-29-11-15/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,25,27)/t15-/m0/s1", "smiles": "COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn([C@H]4CCOC4)c23)c1C"}, {"compound_id": 3209360, "pref_name": "BENZENEACETIC ACID, 4-AMINO-", "inchikey": "CSEWAUGPAQPMDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)", "smiles": "Nc1ccc(CC(=O)O)cc1"}, {"compound_id": 3231958, "pref_name": "PROPANOIC ACID, 3-MERCAPTO-, (2,4,6-TRIOXO-1,3,5-TRIAZINE-1,3,5(2H,4H,6H)-TRIYL)TRI-2,1-ETHANEDIYL ESTER", "inchikey": "CFKONAWMNQERAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27N3O9S3/c22-13(1-10-31)28-7-4-19-16(25)20(5-8-29-14(23)2-11-32)18(27)21(17(19)26)6-9-30-15(24)3-12-33/h31-33H,1-12H2", "smiles": "SCCC(=O)OCCn1c(=O)n(CCOC(=O)CCS)c(=O)n(CCOC(=O)CCS)c1=O"}, {"compound_id": 2324440, "pref_name": "DEBRISOQUIN", "inchikey": "JWPGJSVJDAJRLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)", "smiles": "N=C(N)N1CCc2ccccc2C1"}, {"compound_id": 3211929, "pref_name": "DIBUTYL PYRIDINE-2,6-DICARBOXYLATE", "inchikey": "SJGUKBIVRJZPJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO4/c1-3-5-10-19-14(17)12-8-7-9-13(16-12)15(18)20-11-6-4-2/h7-9H,3-6,10-11H2,1-2H3", "smiles": "CCCCOC(=O)c1cccc(n1)C(=O)OCCCC"}, {"compound_id": 3442885, "pref_name": "7-BUTOXY-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "OXNIBHBVWRDYDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO3/c1-2-3-7-16-10-4-5-12-11(9-10)13(15)14-6-8-17-12/h4-5,9H,2-3,6-8H2,1H3,(H,14,15)", "smiles": "CCCCOc1ccc2OCCNC(=O)c2c1"}, {"compound_id": 3439844, "pref_name": "5-BROMO-3-(3-PHENETHYL-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YLIMINO)-1-(PIPERIDIN-1-YLMETHYL)INDOLIN-2-ONE", "inchikey": "ILIGVZJGTDFUCS-SLMZUGIISA-N", "inchi": "InChI=1S/C24H25BrN6OS/c25-18-10-11-20-19(15-18)22(23(32)30(20)16-29-13-5-2-6-14-29)28-31-21(26-27-24(31)33)12-9-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,15H,2,5-6,9,12-14,16H2,(H,27,33)/b28-22-", "smiles": "Brc1ccc2N(CN3CCCCC3)C(=O)\\C(=N/N4C(=S)NN=C4CCc5ccccc5)\\c2c1"}, {"compound_id": 3248597, "pref_name": "ACETAMIDE, N,N'-(9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRACENEDIYL)BIS-", "inchikey": "KPHHXNVVLVNAMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O4/c1-9(21)19-13-7-8-14(20-10(2)22)16-15(13)17(23)11-5-3-4-6-12(11)18(16)24/h3-8H,1-2H3,(H,19,21)(H,20,22)", "smiles": "CC(=O)Nc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(=O)C)cc1"}, {"compound_id": 3453951, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-2-ETHOXYBENZOHYDRAZIDE", "inchikey": "OPQJAPAPDDHCCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O3/c1-5-25-17-14-10-9-13-16(17)19(24)22(20(2,3)4)21-18(23)15-11-7-6-8-12-15/h6-14H,5H2,1-4H3,(H,21,23)", "smiles": "CCOc1ccccc1C(=O)N(NC(=O)c2ccccc2)C(C)(C)C"}, {"compound_id": 3243314, "pref_name": "3P-HYDROXY-HEXOBARBITAL", "inchikey": "YHCGILGEMWNROZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6,8,15H,3-5H2,1-2H3,(H,13,16,18)", "smiles": "CC1(C2=CC(CCC2)O)C(=NC(=O)N(C)C1=O)O"}, {"compound_id": 3445320, "pref_name": "2-(1-HYDROXY-2METHYLPROP-2-YL)ISOINDOLE-1,3-DIONE", "inchikey": "BVOZNWIHPNVREJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO3/c1-12(2,7-14)13-10(15)8-5-3-4-6-9(8)11(13)16/h3-6,14H,7H2,1-2H3", "smiles": "CC(C)(CO)N1C(=O)c2ccccc2C1=O"}, {"compound_id": 3246369, "pref_name": "2,7-DIMETHYLOCTA-3,5-DIYNE-2,7-DIOL", "inchikey": "CKVWIEREOYIKNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-9(2,11)7-5-6-8-10(3,4)12/h11-12H,1-4H3", "smiles": "CC(C)(O)C#CC#CC(C)(C)O"}, {"compound_id": 3227709, "pref_name": "[1AR-(1AA,4\u00df,4A\u00df,7A,7A\u00df,7BA)]-DECAHYDRO-1,1,4,7-TETRAMETHYL-1H-CYCLOPROP[E]AZULEN-4-OL", "inchikey": "OXFHFFFSDUNQDV-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O/c1-9-5-10-7-15(4,16)8-11(10)13-12(6-9)14(13,2)3/h9-13,16H,5-8H2,1-4H3", "smiles": "OC1(C)CC2CC(C)CC3C(C2C1)C3(C)C"}, {"compound_id": 3199257, "pref_name": "6-HYDROXY-FLUVASTATIN", "inchikey": "WSYBZSUCJJHTIP-CLFQVBOOSA-N", "inchi": "InChI=1S/C24H26FNO5/c1-14(2)26-21(10-8-17(27)11-19(29)13-23(30)31)24(15-3-5-16(25)6-4-15)20-9-7-18(28)12-22(20)26/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1", "smiles": "CC(C)n1c(/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)c(c2ccc(cc2)F)c2ccc(cc12)O"}, {"compound_id": 3443443, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-2-(3,4-DIMETHOXYPHENYL)ETHANOL", "inchikey": "AGXDVXXPQRNHKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO3S/c1-20-14-8-7-11(10-15(14)21-2)9-13(19)17-18-12-5-3-4-6-16(12)22-17/h3-8,10,13,19H,9H2,1-2H3", "smiles": "COc1ccc(CC(O)c2nc3ccccc3s2)cc1OC"}, {"compound_id": 3207866, "pref_name": "BISPHENOL P", "inchikey": "GIXXQTYGFOHYPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26O2/c1-23(2,19-9-13-21(25)14-10-19)17-5-7-18(8-6-17)24(3,4)20-11-15-22(26)16-12-20/h5-16,25-26H,1-4H3", "smiles": "CC(c1ccc(cc1)O)(c1ccc(cc1)C(c1ccc(cc1)O)(C)C)C"}, {"compound_id": 3427306, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(4-METHYLBENZYLTHIO)-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "MBYQFUKERMUKDQ-SCFUHWHPSA-N", "inchi": "InChI=1S/C18H20N4O4S/c1-10-2-4-11(5-3-10)7-27-17-13-16(19-8-20-17)22(9-21-13)18-15(25)14(24)12(6-23)26-18/h2-5,8-9,12,14-15,18,23-25H,6-7H2,1H3/t12-,14-,15-,18-/m1/s1", "smiles": "Cc1ccc(CSc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1"}, {"compound_id": 3198837, "pref_name": "2-[2,4-DI-TERT-PENTYLPHENOXY]HEXANOYL CHLORIDE", "inchikey": "LRKLDHJJKJBSIP-UHFFFAOYSA-N", "inchi": "InChI=1/C22H35ClO2/c1-8-11-12-19(20(23)24)25-18-14-13-16(21(4,5)9-2)15-17(18)22(6,7)10-3/h13-15,19H,8-12H2,1-7H3", "smiles": "O=C(Cl)C(OC1=CC=C(C=C1C(C)(C)CC)C(C)(C)CC)CCCC"}, {"compound_id": 3457836, "pref_name": "1-(2,5-DIHYDROXYPHENYL)-2-(5-(2,5-DIMETHOXYSTYRYL)-4-P-TOLYL-4H-1,2,4-TRIAZOL-3-YLTHIO)ETHANONE", "inchikey": "SDBHGXXGSNJNGD-AWNIVKPZSA-N", "inchi": "InChI=1S/C27H25N3O5S/c1-17-4-7-19(8-5-17)30-26(13-6-18-14-21(34-2)10-12-25(18)35-3)28-29-27(30)36-16-24(33)22-15-20(31)9-11-23(22)32/h4-15,31-32H,16H2,1-3H3/b13-6+", "smiles": "COc1ccc(OC)c(\\C=C\\c2nnc(SCC(=O)c3cc(O)ccc3O)n2c4ccc(C)cc4)c1"}, {"compound_id": 3452407, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-(BIS(4-FLUOROPHENYL)METHYL)-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "WDWHBFUASPPEKR-JPFNMMHYSA-N", "inchi": "InChI=1S/C32H36F2N2O2/c1-31-16-14-26-24(18-35-28-17-23(37)13-15-32(26,28)2)25(31)11-12-27(31)30(38)36-29(19-3-7-21(33)8-4-19)20-5-9-22(34)10-6-20/h3-10,17,24-27,29,35H,11-16,18H2,1-2H3,(H,36,38)/t24-,25-,26-,27+,31-,32+/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)NC(c5ccc(F)cc5)c6ccc(F)cc6"}, {"compound_id": 3227185, "pref_name": "4-AMINO-5-(ETHYLSULFONYL)-2-HYDROXYBENZOIC ACID", "inchikey": "TYRZIEQZUYXTJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO5S/c1-2-16(14,15)8-3-5(9(12)13)7(11)4-6(8)10/h3-4,11H,2,10H2,1H3,(H,12,13)", "smiles": "S(=O)(c1c(N)cc(O)c(C(O)=O)c1)(CC)=O"}, {"compound_id": 3215092, "pref_name": "R34803", "inchikey": "PEVOWKBJMJVUSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16FN3O4/c1-24-17(23)22-16-20-14-7-4-12(10-15(14)21-16)18(25-8-9-26-18)11-2-5-13(19)6-3-11/h2-7,10H,8-9H2,1H3,(H2,20,21,22,23)", "smiles": "COC(=O)Nc1[nH]c2cc(ccc2n1)C3(OCCO3)c4ccc(F)cc4"}, {"compound_id": 3442299, "pref_name": "1-METHYL-3-BENZYLTHIO-4-CYANOPYRAZOLE-5-AMINOPROPYL ISOTHIOCYANATE", "inchikey": "NRVFOTHCYIQTKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N5S2/c1-21-15(19-9-5-8-18-12-22)14(10-17)16(20-21)23-11-13-6-3-2-4-7-13/h2-4,6-7,19H,5,8-9,11H2,1H3", "smiles": "Cn1nc(SCc2ccccc2)c(C#N)c1NCCCN=C=S"}, {"compound_id": 3450203, "pref_name": "BUTYL 2-(1,3-DIOXOISOINDOLIN-2-YLOXY)PROPANOATE", "inchikey": "XDKIPZSDYIMGOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17NO5/c1-3-4-9-20-15(19)10(2)21-16-13(17)11-7-5-6-8-12(11)14(16)18/h5-8,10H,3-4,9H2,1-2H3", "smiles": "CCCCOC(=O)C(C)ON1C(=O)c2ccccc2C1=O"}, {"compound_id": 3238076, "pref_name": "3-(CYCLOPENTYLOXY)-19-NOR-17A-PREGNA-3,5-DIEN-20-YN-17-YL ACETATE", "inchikey": "FLGJKPPXEKYCBY-AKCFYGDASA-N", "inchi": "InChI=1/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3", "smiles": "O=C(OC1(C#C)CCC2C3CC=C4C=C(OC5CCCC5)CCC4C3CCC21C)C"}, {"compound_id": 3243144, "pref_name": "M-2 (1,3-CIS)", "inchikey": "MJELJBCAAHPYTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O2/c1-3-12-8-9-14-15(11-6-5-7-13(21)10-11)19-17(22)20(4-2)16(14)18-12/h8-9,11,13,21H,3-7,10H2,1-2H3", "smiles": "CCc1ccc2c(C3CCCC(C3)O)nc(=O)n(CC)c2n1"}, {"compound_id": 3442757, "pref_name": "ETHYL 3-(1-BENZYL-3-(4-CHLOROPHENYL)UREIDO)-3-((3AS,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "GYBYBJSCUCTPDL-WXVDCZAISA-N", "inchi": "InChI=1S/C33H37ClN2O7/c1-4-39-27(37)19-26(36(20-22-11-7-5-8-12-22)32(38)35-25-17-15-24(34)16-18-25)28-29(40-21-23-13-9-6-10-14-23)30-31(41-28)43-33(2,3)42-30/h5-18,26,28-31H,4,19-21H2,1-3H3,(H,35,38)/t26?,28?,29-,30+,31+/m1/s1", "smiles": "CCOC(=O)CC(C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc3ccccc3)N(Cc4ccccc4)C(=O)Nc5ccc(Cl)cc5"}, {"compound_id": 3434300, "pref_name": "(E/Z)-13-(2-(2,4-DICHLOROPHENOXY)ACETOXYIMINO)-16-METHYLOXACYCLOHEXADECAN-2-ONE", "inchikey": "RXUXVDBJRMZOBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33Cl2NO5/c1-18-12-14-20(10-8-6-4-2-3-5-7-9-11-23(28)31-18)27-32-24(29)17-30-22-15-13-19(25)16-21(22)26/h13,15-16,18H,2-12,14,17H2,1H3", "smiles": "CC1CC\\C(=N\\OC(=O)COc2ccc(Cl)cc2Cl)\\CCCCCCCCCCC(=O)O1"}, {"compound_id": 3235347, "pref_name": "GLYCOCYAMINE", "inchikey": "BPMFZUMJYQTVII-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)", "smiles": "NC(N)=NCC(O)=O"}, {"compound_id": 3230330, "pref_name": "4-BROMO-2-FLUOROBENZALDEHYDE", "inchikey": "UPCARQPLANFGQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrFO/c8-6-2-1-5(4-10)7(9)3-6/h1-4H", "smiles": "Fc1cc(Br)ccc1C=O"}, {"compound_id": 3246293, "pref_name": "(R)-METOPROLOL", "inchikey": "IUBSYMUCCVWXPE-CQSZACIVSA-N", "inchi": "InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/t14-/m1/s1", "smiles": "CC(C)NC[C@H](COc1ccc(cc1)CCOC)O"}, {"compound_id": 3243935, "pref_name": "N-(N-BENZOYLGLYCYL)-3-PHENYL-L-ALANINE", "inchikey": "CCLJGZGVIQBNDH-HNNXBMFYSA-N", "inchi": "InChI=1/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)", "smiles": "O=C(O)C(NC(=O)CNC(=O)C=1C=CC=CC1)CC=2C=CC=CC2"}, {"compound_id": 3223214, "pref_name": "3,7-DIMETHYLNON-6-EN-1-YN-3-OL", "inchikey": "OJXKWJPEGDDDHH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-5-10(3)8-7-9-11(4,12)6-2/h2,8,12H,5,7,9H2,1,3-4H3", "smiles": "C#CC(O)(C)CCC=C(C)CC"}, {"compound_id": 3209425, "pref_name": "BROMANYL", "inchikey": "LWHDQPLUIFIFFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11", "smiles": "BrC1=C(Br)C(=O)C(=C(Br)C1=O)Br"}, {"compound_id": 3446949, "pref_name": "3-(3-CYANOBENZYLOXY)-N-ETHYL-1-METHYL-N-PROPYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "KUELHSINTGXKHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N4O2/c1-4-9-22(5-2)18(23)16-12-21(3)20-17(16)24-13-15-8-6-7-14(10-15)11-19/h6-8,10,12H,4-5,9,13H2,1-3H3", "smiles": "CCCN(CC)C(=O)c1cn(C)nc1OCc2cccc(c2)C#N"}, {"compound_id": 3435276, "pref_name": "3-((4-METHOXYPHENYL)DISULFANYL)-5-PHENYL-1H-1,2,4-TRIAZOLE", "inchikey": "HBEGGXCUKQDPGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3OS2/c1-19-12-7-9-13(10-8-12)20-21-15-16-14(17-18-15)11-5-3-2-4-6-11/h2-10H,1H3,(H,16,17,18)", "smiles": "COc1ccc(SSc2n[nH]c(n2)c3ccccc3)cc1"}, {"compound_id": 3434553, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-(4-(TRIFLUOROMETHYL)PHENYL)ETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "FCKDMMIUCVSAIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26F4N4O2S/c1-15-8-13-20(14-21(15)27)34(25(36)22-16(2)37-33-32-22)23(24(35)31-19-6-4-3-5-7-19)17-9-11-18(12-10-17)26(28,29)30/h8-14,19,23H,3-7H2,1-2H3,(H,31,35)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccc(cc3)C(F)(F)F)C(=O)c4nnsc4C"}, {"compound_id": 2319076, "pref_name": "PHENIRAMINE", "inchikey": "IJHNSHDBIRRJRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3", "smiles": "CN(C)CCC(c1ccccc1)c1ccccn1"}, {"compound_id": 3459826, "pref_name": "5-(2,4-DICHLOROPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDRO-1HPYRAZOLE", "inchikey": "DJCPDORTSQVIER-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2N3O2/c16-10-3-6-12(13(17)7-10)15-8-14(18-19-15)9-1-4-11(5-2-9)20(21)22/h1-7,15,19H,8H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NNC(C2)c3ccc(Cl)cc3Cl"}, {"compound_id": 3445306, "pref_name": "4-[5-(2,6-DICHLOROPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-3-PYRAZOLYL]-2-METHYLPHENOL", "inchikey": "DYWAUYKIMALMKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18Cl2N2O/c1-14-12-15(10-11-21(14)27)19-13-20(22-17(23)8-5-9-18(22)24)26(25-19)16-6-3-2-4-7-16/h2-12,20,27H,13H2,1H3", "smiles": "Cc1cc(ccc1O)C2=NN(C(C2)c3c(Cl)cccc3Cl)c4ccccc4"}, {"compound_id": 3428838, "pref_name": "N-{4-[3-BUTYL-5-(2-CYANO-BENZYLSULFANYL)-[1,2,4]TRIAZOL-4-YLMETHYL]-PHENYL}-PHTHALAMIC ACID ", "inchikey": "NHPQNMHGEAWGNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27N5O3S/c1-2-3-12-26-32-33-29(38-19-22-9-5-4-8-21(22)17-30)34(26)18-20-13-15-23(16-14-20)31-27(35)24-10-6-7-11-25(24)28(36)37/h4-11,13-16H,2-3,12,18-19H2,1H3,(H,31,35)(H,36,37)", "smiles": "CCCCc1nnc(SCc2ccccc2C#N)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3452897, "pref_name": "(E)-2-(3,4-DIHYDROXYSTYRYL)-5-HYDROXY-4H-PYRAN-4-ONE", "inchikey": "OXUWEEULKCXKJC-HNQUOIGGSA-N", "inchi": "InChI=1S/C13H10O5/c14-10-4-2-8(5-11(10)15)1-3-9-6-12(16)13(17)7-18-9/h1-7,14-15,17H/b3-1+", "smiles": "OC1=COC(=CC1=O)\\C=C\\c2ccc(O)c(O)c2"}, {"compound_id": 3217302, "pref_name": "BENZENEPROPANOIC ACID, 3-(1,1-DIMETHYLETHYL)-4-HYDROXY-5-METHYL-, METHYL ESTER", "inchikey": "FQCQJBVYSORVEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-10-8-11(6-7-13(16)18-5)9-12(14(10)17)15(2,3)4/h8-9,17H,6-7H2,1-5H3", "smiles": "COC(=O)CCC1=CC(=C(O)C(C)=C1)C(C)(C)C"}, {"compound_id": 3240124, "pref_name": "ETHYL (S)-1,3-DIHYDRO-A-[(4-NITROPHENYL)METHYL]-1,3-DIOXO-2H-ISOINDOLE-2-ACETATE", "inchikey": "RVEIAMZETABDBE-INIZCTEOSA-N", "inchi": "InChI=1/C19H16N2O6/c1-2-27-19(24)16(11-12-7-9-13(10-8-12)21(25)26)20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10,16H,2,11H2,1H3", "smiles": "O=C(OCC)C(N1C(=O)C=2C=CC=CC2C1=O)CC3=CC=C(C=C3)[N+](=O)[O-]"}, {"compound_id": 3429756, "pref_name": "1-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)-4-ETHOXYPIPERIDINE ", "inchikey": "XNBJPXOJYKURSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25BrClNO2/c1-2-25-20-9-11-24(12-10-20)14-17-13-18(22)5-8-21(17)26-15-16-3-6-19(23)7-4-16/h3-8,13,20H,2,9-12,14-15H2,1H3", "smiles": "CCOC1CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1"}, {"compound_id": 3238552, "pref_name": "C12 ALCOHOL, 2 EO, 5 PO", "inchikey": "WYMVOXJPGMMPSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H64O8/c1-7-8-9-10-11-12-13-14-15-16-18-34-22-27(2)36-24-29(4)38-26-31(6)39-25-30(5)37-23-28(3)35-21-20-33-19-17-32/h27-32H,7-26H2,1-6H3", "smiles": "CCCCCCCCCCCCOCC(OCC(OCC(C)OCC(C)OCC(C)OCCOCCO)C)C"}, {"compound_id": 3204050, "pref_name": "1-(7-HEXYL-9,10-DIHYDRO-2-PHENANTHRYL)OCTAN-1-ONE", "inchikey": "REINEERFPNVNMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H38O/c1-3-5-7-9-11-13-28(29)25-17-19-27-24(21-25)16-15-23-20-22(14-18-26(23)27)12-10-8-6-4-2/h14,17-21H,3-13,15-16H2,1-2H3", "smiles": "CCCCCCCC(=O)c1cc2c(cc1)c1c(CC2)cc(CCCCCC)cc1"}, {"compound_id": 3222166, "pref_name": "2-({4-[5-(3,4-DIETHOXYPHENYL)-1,2,4-OXADIAZOL-3-YL]-2,3-DIHYDRO-1H-INDEN-1-YL}AMINO)ETHAN-1-OL", "inchikey": "NUIKTBLZSPQGCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3", "smiles": "CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC"}, {"compound_id": 2133386, "pref_name": "MOLIDUSTAT", "inchikey": "IJMBOKOTALXLKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2", "smiles": "O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1"}, {"compound_id": 3193973, "pref_name": "N-ETHYL-P-NITROANILINE", "inchikey": "XBNNLAWQCMDISJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-2-9-7-3-5-8(6-4-7)10(11)12/h3-6,9H,2H2,1H3", "smiles": "CCNc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3457019, "pref_name": "O,O'-DIMETHYL ALPHA-(4-CHLORO-2-FLUOROPHENOXYACETOXY)-ALPHA-(FURAN-2-YL)METHYLPHOSPHONATE", "inchikey": "AECHNKXGMALLNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClFO7P/c1-20-25(19,21-2)15(13-4-3-7-22-13)24-14(18)9-23-12-6-5-10(16)8-11(12)17/h3-8,15H,9H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1F)c2occc2"}, {"compound_id": 3429281, "pref_name": "SID4262844 ", "inchikey": "XXCGVPNWMZKOER-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8N2S/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)", "smiles": "c1ccc2[nH]c(nc2c1)c3cccs3"}, {"compound_id": 3222668, "pref_name": "3-(4-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-7-YL 6-O-ACETYLHEXOPYRANOSIDE (ACETYLDAIDZIN)", "inchikey": "ZMOZJTDOTOZVRT-DODNOZFWSA-N", "inchi": "InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1", "smiles": "CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O"}, {"compound_id": 3238631, "pref_name": "HELVETICOSIDE", "inchikey": "QBILRDAMJUPXCX-AGAUEGNUSA-N", "inchi": "InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1", "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O"}, {"compound_id": 3200906, "pref_name": "1,2-DIHYDROPHTHALIC ACID", "inchikey": "OYUWHGGWLCJJNP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)", "smiles": "O=C(O)C1C=CC=CC1C(=O)O"}, {"compound_id": 3229698, "pref_name": "N-HYDROXY-2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (N-HYDROXY-IQ)", "inchikey": "QYFQSQCBYZOECM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N4O/c1-15-9-5-4-8-7(3-2-6-12-8)10(9)13-11(15)14-16/h2-6,16H,1H3,(H,13,14)", "smiles": "Cn1c2ccc3c(cccn3)c2nc1NO"}, {"compound_id": 3245534, "pref_name": "1-(5,6,7,8-TETRAHYDRO-5,5-DIMETHYL-3-(1-METHYLETHYL)-2-NAPHTHYL)ETHAN-1-ONE", "inchikey": "UFAIIBGWQMSXDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O/c1-11(2)14-10-16-13(9-15(14)12(3)18)7-6-8-17(16,4)5/h9-11H,6-8H2,1-5H3", "smiles": "CC(C)c1c(cc2CCCC(C)(C)c2c1)C(=O)C"}, {"compound_id": 3256784, "pref_name": "PHENOL, 2,4-BIS(1,1-DIMETHYLETHYL)-5-(1-METHYLETHYL)-", "inchikey": "IQLVTBHVVRVXST-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O/c1-11(2)12-9-15(18)14(17(6,7)8)10-13(12)16(3,4)5/h9-11,18H,1-8H3", "smiles": "CC(C)C1=CC(O)=C(C=C1C(C)(C)C)C(C)(C)C"}, {"compound_id": 3250306, "pref_name": "1,3-NAPHTHALENEDISULFONIC ACID, 7-HYDROXY-", "inchikey": "DOBIZWYVJFIYOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O7S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)", "smiles": "Oc1cc2c(cc(cc2cc1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3200443, "pref_name": "LOSOXANTRONE", "inchikey": "YROQEQPFUCPDCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27N5O4/c28-12-9-23-6-7-25-15-4-5-16-20-19(15)22(31)18-14(2-1-3-17(18)30)21(20)26-27(16)11-8-24-10-13-29/h1-5,23-25,28-30H,6-13H2", "smiles": "OCCNCCNc1ccc2n(CCNCCO)nc3c4cccc(O)c4C(=O)c1c23"}, {"compound_id": 3209033, "pref_name": "CINCHONAMINE", "inchikey": "YAUKSCGKZYUZRH-LWINWCPBSA-N", "inchi": "InChI=1/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2", "smiles": "OCCC=1C=2C=CC=CC2NC1C3N4CCC(C3)C(C=C)C4"}, {"compound_id": 3224276, "pref_name": "3-(2-THIENYL)ACRYLAMIDE", "inchikey": "AEKLLKXWNJVXKT-ONEGZZNKSA-N", "inchi": "InChI=1/C7H7NOS/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H2,8,9)", "smiles": "O=C(N)C=CC=1SC=CC1"}, {"compound_id": 3444946, "pref_name": "6-(4-METHOXYPHENYL)-4-(2,4,6-TRIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "CXPOAWDFRNXHQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O4S/c1-23-13-7-5-12(6-8-13)15-11-16(22-20(27)21-15)19-17(25-3)9-14(24-2)10-18(19)26-4/h5-11,16H,1-4H3,(H2,21,22,27)", "smiles": "COc1ccc(cc1)C2=CC(NC(=S)N2)c3c(OC)cc(OC)cc3OC"}, {"compound_id": 3262460, "pref_name": "4-(OXIRANYLMETHOXY)-1H-INDOLE", "inchikey": "CTWQPSSVUYPWOM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NO2/c1-2-10-9(4-5-12-10)11(3-1)14-7-8-6-13-8/h1-5,8,12H,6-7H2", "smiles": "O(C1=CC=CC=2NC=CC12)CC3OC3"}, {"compound_id": 3206393, "pref_name": "N-(4-FLUOROPHENYL)-1-(2-PHENYLETHYL)PIPERIDIN-4-AMINE", "inchikey": "WWDHLOLWLHHFBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23FN2/c20-17-6-8-18(9-7-17)21-19-11-14-22(15-12-19)13-10-16-4-2-1-3-5-16/h1-9,19,21H,10-15H2", "smiles": "C1CN(CCC1NC2=CC=C(C=C2)F)CCC3=CC=CC=C3"}, {"compound_id": 3201950, "pref_name": "2-METHOXYNAPHTHALENE", "inchikey": "LUZDYPLAQQGJEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3", "smiles": "COc1ccc2ccccc2c1"}, {"compound_id": 3445928, "pref_name": "(1-(4-BROMOBENZYL)PIPERIDIN-3-YL)(4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)METHANONE HYDROBROMIDE", "inchikey": "LFWPBFXZNZRGSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27BrClN3O.BrH/c24-20-9-7-18(8-10-20)16-26-11-3-4-19(17-26)23(29)28-14-12-27(13-15-28)22-6-2-1-5-21(22)25;/h1-2,5-10,19H,3-4,11-17H2;1H", "smiles": "Br.Clc1ccccc1N2CCN(CC2)C(=O)C3CCCN(Cc4ccc(Br)cc4)C3"}, {"compound_id": 3456926, "pref_name": "5-((2-(((1-(2-BROMOPHENYL)ETHYLIDENE)HYDRAZONO)METHYL)PHENYL)(METHOXY)METHYL)-3-METHYLISOXAZOLE", "inchikey": "ZCQWNPMQDHVMQC-CLKIXKSOSA-N", "inchi": "InChI=1S/C21H20BrN3O2/c1-14-12-20(27-25-14)21(26-3)18-10-5-4-8-16(18)13-23-24-15(2)17-9-6-7-11-19(17)22/h4-13,21H,1-3H3/b23-13+,24-15+", "smiles": "COC(c1onc(C)c1)c2ccccc2\\C=N\\N=C(/C)\\c3ccccc3Br"}, {"compound_id": 3448906, "pref_name": "FLUPYRSULFURON", "inchikey": "HCNBYBFTNHEQQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F3N5O7S/c1-28-8-5-9(29-2)20-12(19-8)21-13(25)22-30(26,27)10-6(11(23)24)3-4-7(18-10)14(15,16)17/h3-5H,1-2H3,(H,23,24)(H2,19,20,21,22,25)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2nc(ccc2C(=O)O)C(F)(F)F)n1"}, {"compound_id": 3235424, "pref_name": "4-(1,4-DIHYDRO-4-OXO-2-THIOXO-3(2H)-QUINAZOLINYL)BENZENESULPHONIC ACID", "inchikey": "AENMRVKTNNJRNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O4S2/c17-13-11-3-1-2-4-12(11)15-14(21)16(13)9-5-7-10(8-6-9)22(18,19)20/h1-8H,(H,15,21)(H,18,19,20)", "smiles": "OS(=O)(=O)c1ccc(cc1)n1c(=S)[nH]c2c(cccc2)c1=O"}, {"compound_id": 3243469, "pref_name": "ETHYLENE BIS[[R-[R*,R*]]-12-HYDROXYOLEATE]", "inchikey": "KLYDMCOWBZVWPA-UHFFFAOYSA-N", "inchi": "InChI=1/C38H70O6/c1-3-5-7-21-27-35(39)29-23-17-13-9-11-15-19-25-31-37(41)43-33-34-44-38(42)32-26-20-16-12-10-14-18-24-30-36(40)28-22-8-6-4-2/h17-18,23-24,35-36,39-40H,3-16,19-22,25-34H2,1-2H3", "smiles": "O=C(OCCOC(=O)CCCCCCCC=CCC(O)CCCCCC)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3221658, "pref_name": "2,3',4',6-TETRABROMODIPHENYL ETHER (BDE 71)", "inchikey": "COPAGYRSCJVION-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br4O/c13-8-5-4-7(6-11(8)16)17-12-9(14)2-1-3-10(12)15/h1-6H", "smiles": "BrC1=CC=CC(Br)=C1OC1=CC(Br)=C(Br)C=C1"}, {"compound_id": 3243050, "pref_name": "PROPANONE, 1-(10-(2-(DIMETHYLAMINO)PROPYL)PHENOTHIAZIN-2-YL)-, MONOHYDROCHLORIDE", "inchikey": "UVOIBTBFPOZKGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3", "smiles": "[H+].[Cl-].CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1;CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1.O[P](O)(O)=O;CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1.OC(=O)C=C/C(O)=O;CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1;CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1"}, {"compound_id": 3246493, "pref_name": "VINEPIDINE", "inchikey": "YBZCQLPCJTWDDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H56N4O9/c1-7-26-18-27-23-49(22-26)34-19-29-28-12-9-10-13-32(28)47-37(29)45(36(27)34,41(53)57-5)31-20-30-33(21-35(31)56-4)50(24-51)39-44(30)15-17-48-16-11-14-43(8-2,38(44)48)40(59-25(3)52)46(39,55)42(54)58-6/h9-10,12-13,20-21,24,26-27,34,36,38-40,47,55H,7-8,11,14-19,22-23H2,1-6H3", "smiles": "CCC1CC2CN(C1)C3Cc4c([nH]c5ccccc45)C(C23)(C(=O)OC)c6cc7c(cc6OC)N(C=O)C8C(O)(C(OC(C)=O)C9(CC)CCCN%10CCC78C9%10)C(=O)OC"}, {"compound_id": 3213451, "pref_name": "BIS(2-METHYLPROPYL) 4-(DIMETHYLAMINO)PHTHALATE", "inchikey": "FKRSLRWHBAPVMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO4/c1-12(2)10-22-17(20)15-8-7-14(19(5)6)9-16(15)18(21)23-11-13(3)4/h7-9,12-13H,10-11H2,1-6H3", "smiles": "CC(C)COC(=O)c1c(cc(cc1)N(C)C)C(=O)OCC(C)C"}, {"compound_id": 3448373, "pref_name": "1-((DIMETHYLAMINO)METHYL)PROPANE-1,3-DITHIOL OXALATE", "inchikey": "AFLVWGSWJYWUND-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NS2.C2H2O4/c1-7(2)5-6(9)3-4-8;3-1(4)2(5)6/h6,8-9H,3-5H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CN(C)CC(S)CCS.OC(=O)C(=O)O"}, {"compound_id": 3429384, "pref_name": "2-(2-BROMOPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "VHKCPSPWIFJAKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12BrNO/c16-13-9-5-4-8-12(13)15-17-14(10-18-15)11-6-2-1-3-7-11/h1-9,14H,10H2", "smiles": "Brc1ccccc1C2=NC(CO2)c3ccccc3"}, {"compound_id": 3451361, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N-(4-OXO-2-(PYRIDIN-4-YL)THIAZOLIDIN-3-YL)PROPANAMIDE", "inchikey": "RDWPUQNWCVJXGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14Cl3N3O3S/c1-9(26-14-7-12(19)11(18)6-13(14)20)16(25)22-23-15(24)8-27-17(23)10-2-4-21-5-3-10/h2-7,9,17H,8H2,1H3,(H,22,25)", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN2C(SCC2=O)c3ccncc3"}, {"compound_id": 3433859, "pref_name": "1-(4-(1H-INDOL-3-YL)BUTANOYL)-3-(PROP-1-EN-2-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "UVMCDBGLYIXAQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O2/c1-15(2)24-19-11-5-6-12-20(19)25(22(24)27)21(26)13-7-8-16-14-23-18-10-4-3-9-17(16)18/h3-6,9-12,14,23H,1,7-8,13H2,2H3", "smiles": "CC(=C)N1C(=O)N(C(=O)CCCc2c[nH]c3ccccc23)c4ccccc14"}, {"compound_id": 3439702, "pref_name": "N-(3-MERCAPTO-5-(NAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-4-YL)-2-METHOXYBENZAMIDE", "inchikey": "QTAJTAZZDVPRQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O2S/c1-26-17-12-5-4-10-16(17)19(25)23-24-18(21-22-20(24)27)15-11-6-8-13-7-2-3-9-14(13)15/h2-12H,1H3,(H,22,27)(H,23,25)", "smiles": "COc1ccccc1C(=O)Nn2c(S)nnc2c3cccc4ccccc34"}, {"compound_id": 3209869, "pref_name": "8-BROMOADENOSINE", "inchikey": "VJUPMOPLUQHMLE-UUOKFMHZSA-N", "inchi": "InChI=1/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)", "smiles": "BrC1=NC=2C(=NC=NC2N1C3OC(CO)C(O)C3O)N"}, {"compound_id": 3457870, "pref_name": "(S,E)-2-AMINO-N-(5-(3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDO)-2-HYDROXYPHENYL)-3-METHYLBUTANAMIDE HYDROCHLORIDE", "inchikey": "WHPRGYSHWKKQKH-DSVLOBRQSA-N", "inchi": "InChI=1S/C20H23N3O5.ClH/c1-11(2)19(21)20(28)23-14-10-13(5-7-15(14)24)22-18(27)8-4-12-3-6-16(25)17(26)9-12;/h3-11,19,24-26H,21H2,1-2H3,(H,22,27)(H,23,28);1H/b8-4+;/t19-;/m0./s1", "smiles": "Cl.CC(C)[C@H](N)C(=O)Nc1cc(NC(=O)\\C=C\\c2ccc(O)c(O)c2)ccc1O"}, {"compound_id": 3455332, "pref_name": "2-CHLORO-N-(2,6-DIMETHYLPHENYL)-N-(1-(FURAN-2-YL)VINYL)ACETAMIDE", "inchikey": "WQVDXDBIYRLUSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClNO2/c1-11-6-4-7-12(2)16(11)18(15(19)10-17)13(3)14-8-5-9-20-14/h4-9H,3,10H2,1-2H3", "smiles": "Cc1cccc(C)c1N(C(=O)CCl)C(=C)c2occc2"}, {"compound_id": 3450378, "pref_name": "3-(2-CHLOROPYRIDIN-4-YL)-3-(4-ETHYLPHENYL)-N-(4-HYDROXYPHENETHYL)ACRYLAMIDE", "inchikey": "OWIOODYGVYTNED-JWGURIENSA-N", "inchi": "InChI=1S/C24H23ClN2O2/c1-2-17-3-7-19(8-4-17)22(20-12-14-26-23(25)15-20)16-24(29)27-13-11-18-5-9-21(28)10-6-18/h3-10,12,14-16,28H,2,11,13H2,1H3,(H,27,29)/b22-16-", "smiles": "CCc1ccc(cc1)\\C(=C\\C(=O)NCCc2ccc(O)cc2)\\c3ccnc(Cl)c3"}, {"compound_id": 3245851, "pref_name": "3-METHYLTRICYCLO[3.3.1.13,7]DECAN-1-YLACETIC ACID", "inchikey": "OIASGIUDXARLDU-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O2/c1-12-3-9-2-10(4-12)6-13(5-9,8-12)7-11(14)15/h9-10H,2-8H2,1H3,(H,14,15)", "smiles": "O=C(O)CC12CC3CC(CC(C)(C3)C1)C2"}, {"compound_id": 2320975, "pref_name": "GUANADREL", "inchikey": "HPBNRIOWIXYZFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)", "smiles": "N=C(N)NCC1COC2(CCCCC2)O1"}, {"compound_id": 3234377, "pref_name": "C17 ALKYL PHOSPHATE ESTERS", "inchikey": "CYZASAMUYFRGTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(18,19)20/h2-17H2,1H3,(H2,18,19,20)", "smiles": "O=P(O)(O)OCCCCCCCCCCCCCCCCC"}, {"compound_id": 3233494, "pref_name": "1,1',1'',1'''-(1,3,5-TRIMETHYL-7-METHYLENEHEPTANE-1,3,5,7-TETRAYL)TETRABENZENE", "inchikey": "OHRNENNJMYUUOA-UHFFFAOYSA-N", "inchi": "InChI=1/C35H38/c1-28(30-17-9-5-10-18-30)25-34(3,32-21-13-7-14-22-32)27-35(4,33-23-15-8-16-24-33)26-29(2)31-19-11-6-12-20-31/h5-24,29H,1,25-27H2,2-4H3", "smiles": "C=C(C=1C=CC=CC1)CC(C=2C=CC=CC2)(C)CC(C=3C=CC=CC3)(C)CC(C=4C=CC=CC4)C"}, {"compound_id": 3195314, "pref_name": "ISOVALERYL-DIHYDROHELENALIN (ARNICOLIDE B)", "inchikey": "XOSUIROVCFABAY-QUQQNCTQSA-N", "smiles": "C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)CC(C)C"}, {"compound_id": 3426845, "pref_name": "2-[4-(4'-CHLORO-4-METHOXY-BIPHENYL-2-YLMETHOXY)-PHENYL]-1-CYCLOHEXYL-1H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "KSCPIFPNRGZFRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H31ClN2O4/c1-40-29-16-17-30(22-7-12-26(35)13-8-22)25(19-29)21-41-28-14-9-23(10-15-28)33-36-31-20-24(34(38)39)11-18-32(31)37(33)27-5-3-2-4-6-27/h7-20,27H,2-6,21H2,1H3,(H,38,39)", "smiles": "COc1ccc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3261582, "pref_name": "SB202235", "inchikey": "FYAQEFBDKOWIIL-CQSZACIVSA-N", "inchi": "InChI=1S/C16H16N2O4/c17-16(19)18(20)14-10-22-15-8-12(6-7-13(14)15)21-9-11-4-2-1-3-5-11/h1-8,14,20H,9-10H2,(H2,17,19)/t14-/m1/s1", "smiles": "C1C(C2=C(O1)C=C(C=C2)OCC3=CC=CC=C3)N(C(=O)N)O"}, {"compound_id": 3243923, "pref_name": "16A,17-EPOXYPREGN-4-ENE-3,20-DIONE", "inchikey": "LHNVKVKZPHUYQO-SRWWVFQWSA-N", "inchi": "InChI=1/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3", "smiles": "O=C1C=C2CCC3C(CCC4(C)C3CC5OC54C(=O)C)C2(C)CC1"}, {"compound_id": 3241838, "pref_name": "PROPANOIC ACID, 3-[2-[(2-AMINOETHYL)(CARBOXYMETHYL)AMINO]ETHOXY]-, MONOCOCO ACYL DERIVS. DISODIUM SALTS", "inchikey": "GRMJCMDTEFYTJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O5/c10-2-3-11(7-9(14)15)4-6-16-5-1-8(12)13/h1-7,10H2,(H,12,13)(H,14,15)", "smiles": "[Na+].[Na+].NCCN(CCOCCC([O-])=O)CC([O-])=O"}, {"compound_id": 3205731, "pref_name": "ACETONITRILE, DIETHOXY-", "inchikey": "UDELMRIGXNCYLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c1-3-8-6(5-7)9-4-2/h6H,3-4H2,1-2H3", "smiles": "CCOC(OCC)C#N"}, {"compound_id": 3225839, "pref_name": "4-CHLOROMETHAMPHETAMINE", "inchikey": "XXLWNLKEOWWHDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14ClN/c1-8(12-2)7-9-3-5-10(11)6-4-9/h3-6,8,12H,7H2,1-2H3", "smiles": "CC(CC1=CC=C(C=C1)Cl)NC"}, {"compound_id": 3457794, "pref_name": "2-AMINO-5-(2-(4-HYDROXYPHENYL)-4-OXOQUINAZOLIN-3(4H)-YL)-5-OXOPENTANOIC ACID", "inchikey": "LUURMAZVUOZGTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N3O5/c20-14(19(26)27)9-10-16(24)22-17(11-5-7-12(23)8-6-11)21-15-4-2-1-3-13(15)18(22)25/h1-8,14,23H,9-10,20H2,(H,26,27)", "smiles": "NC(CCC(=O)N1C(=O)c2ccccc2N=C1c3ccc(O)cc3)C(=O)O"}, {"compound_id": 3224285, "pref_name": "PYRITHYLDIONE", "inchikey": "NZASCBIBXNPDMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)", "smiles": "CCC1(CC)C(=O)NC=CC1=O"}, {"compound_id": 3448960, "pref_name": "2-ALLYL-4-(ISOPENTYLOXY)-1-METHOXYBENZENE", "inchikey": "RRWCVGSPAFYEOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-5-6-13-11-14(7-8-15(13)16-4)17-10-9-12(2)3/h5,7-8,11-12H,1,6,9-10H2,2-4H3", "smiles": "COc1ccc(OCCC(C)C)cc1CC=C"}, {"compound_id": 3436677, "pref_name": "4-((4-(DIETHYLAMINO)PHENYL)DIAZENYL)-N-(4,6-DIMETHYLPYRIMIDIN-2-YL)BENZENE-SULFONAMIDE", "inchikey": "FNNSCYZHZIXRJU-QPLCGJKRSA-N", "inchi": "InChI=1S/C22H26N6O2S/c1-5-28(6-2)20-11-7-18(8-12-20)25-26-19-9-13-21(14-10-19)31(29,30)27-22-23-16(3)15-17(4)24-22/h7-15H,5-6H2,1-4H3,(H,23,24,27)/b26-25-", "smiles": "CCN(CC)c1ccc(cc1)N=Nc2ccc(cc2)S(=O)(=O)Nc3nc(C)cc(C)n3"}, {"compound_id": 3460171, "pref_name": "3-(3-BENZYL-4-(4-CHLOROPHENYL)THIAZOL-2(3H)-YLIDENEAMINO)-2,5-DIMETHYL-4-OXO-3,4-DIHYDROTHIENO-[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "CTZKIXAFWYFJEO-GNVQSUKOSA-N", "inchi": "InChI=1S/C25H20ClN5O2S2/c1-14-20-23(35-21(14)22(27)32)28-15(2)31(24(20)33)29-25-30(12-16-6-4-3-5-7-16)19(13-34-25)17-8-10-18(26)11-9-17/h3-11,13H,12H2,1-2H3,(H2,27,32)/b29-25-", "smiles": "CC1=Nc2sc(C(=O)N)c(C)c2C(=O)N1\\N=C\\3/SC=C(N3Cc4ccccc4)c5ccc(Cl)cc5"}, {"compound_id": 3450996, "pref_name": "RAC-3-(FLUOROACETYLAMINO)-3-(2-FURYL)PROPANOIC ACID", "inchikey": "DLVOAHGBQKXVLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10FNO4/c10-5-8(12)11-6(4-9(13)14)7-2-1-3-15-7/h1-3,6H,4-5H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)CC(NC(=O)CF)c1occc1"}, {"compound_id": 3442235, "pref_name": "6-METHYL-N-M-TOLYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE", "inchikey": "OYKOJWWFTIHCEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3/c1-12-5-3-8-16(9-12)23-18-17(10-13(2)24-25-18)14-6-4-7-15(11-14)19(20,21)22/h3-11H,1-2H3,(H,23,25)", "smiles": "Cc1cccc(Nc2nnc(C)cc2c3cccc(c3)C(F)(F)F)c1"}, {"compound_id": 3195546, "pref_name": "1,4-DIOXATETRADECANE-5,14-DIONE", "inchikey": "XFQHIELVPOKJIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O4/c13-11-7-5-3-1-2-4-6-8-12(14)16-10-9-15-11/h1-10H2", "smiles": "O=C1CCCCCCCCC(=O)OCCO1"}, {"compound_id": 3237755, "pref_name": "1-(BENZYL)-3-SULPHONATOPYRIDINIUM", "inchikey": "BUHVHBJRTMUDGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11NO3S/c14-17(15,16)12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2", "smiles": "O=S(=O)([O-])C1=CC=C[N+](=C1)CC=2C=CC=CC2"}, {"compound_id": 3456466, "pref_name": "(3AR,4R,9R,9AR)-6,7-DIMETHOXY-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL ACETATE", "inchikey": "JNLTYOJOQNFZGB-YYLLSARXSA-N", "inchi": "InChI=1S/C25H28O9/c1-12(26)34-23-15-10-18(29-3)17(28-2)9-14(15)21(22-16(23)11-33-25(22)27)13-7-19(30-4)24(32-6)20(8-13)31-5/h7-10,16,21-23H,11H2,1-6H3/t16-,21+,22-,23-/m0/s1", "smiles": "COc1cc2[C@H](OC(=O)C)[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c2cc1OC"}, {"compound_id": 3194040, "pref_name": "2-CHLOROVINYLARSONOUS ACID (CVAA)", "inchikey": "HOVKNGHQENGTOX-OWOJBTEDSA-N", "inchi": "InChI=1S/C2H4AsClO2/c4-2-1-3(5)6/h1-2,5-6H/b2-1+", "smiles": "O[As](O)C=CCl"}, {"compound_id": 3215266, "pref_name": "METUREDEPA", "inchikey": "QTFKTBRIGWJQQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N3O3P/c1-6-17-9(15)12-18(16,13-7-10(13,2)3)14-8-11(14,4)5/h6-8H2,1-5H3,(H,12,15,16)", "smiles": "CCOC(=O)N[P](=O)(N1CC1(C)C)N2CC2(C)C"}, {"compound_id": 3211814, "pref_name": "A-(4-CHLOROPHENYL)-2-ETHYL-1,3-DIOXOLANE-2-ACETONITRILE", "inchikey": "YZCAFLAEZJEYSA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14ClNO2/c1-2-13(16-7-8-17-13)12(9-15)10-3-5-11(14)6-4-10/h3-6,12H,2,7-8H2,1H3", "smiles": "N#CC(C1=CC=C(Cl)C=C1)C2(OCCO2)CC"}, {"compound_id": 3431681, "pref_name": "6-(1-BENZYL-1H-PYRAZOL-4-YL)-3-PHENYLIMIDAZO[1,2-A]PYRAZINE", "inchikey": "BNGJSLHOYAZWHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N5/c1-3-7-17(8-4-1)14-26-15-19(11-25-26)20-16-27-21(12-24-22(27)13-23-20)18-9-5-2-6-10-18/h1-13,15-16H,14H2", "smiles": "C(c1ccccc1)n2cc(cn2)c3cn4c(cnc4cn3)c5ccccc5"}, {"compound_id": 3198440, "pref_name": "BENZENE, 1-CHLORO-4-(2-CHLOROETHOXY)-", "inchikey": "DFJCCNZMGVNBKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl2O/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2", "smiles": "ClCCOc1ccc(Cl)cc1"}, {"compound_id": 3427815, "pref_name": "RAC-5-CYANO-N-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYL)-2,6-DIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXAMIDE ", "inchikey": "JAXIKFIDJJLTAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H37N5O3/c1-25-31(24-36)33(27-14-16-30(17-15-27)40(42)43)32(26(2)38-25)34(41)37-20-9-21-39-22-18-35(19-23-39,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,33,38H,9,18-23H2,1-2H3,(H,37,41)", "smiles": "CC1=C(C#N)C(C(=C(C)N1)C(=O)NCCCN2CCC(CC2)(c3ccccc3)c4ccccc4)c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3208208, "pref_name": "4-(1-CHLORO-1-METHYLETHYL)-1-METHYLCYCLOHEXENE", "inchikey": "JDMWYZSPJDXSOB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H17Cl/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9H,5-7H2,1-3H3", "smiles": "ClC(C)(C)C1CC=C(C)CC1"}, {"compound_id": 3242208, "pref_name": "(2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ETHYL-17-ETHYNYL-15-HYDROXY-11-METHYLIDENE-1,2,3,6,7,8,9,10,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "JBEHDKDCZHVUAQ-BRKKTWJOSA-N", "inchi": "InChI=1S/C28H38O8/c1-4-27-12-14(3)19-16-9-7-6-8-15(16)10-11-17(19)20(27)18(29)13-28(27,5-2)36-26-23(32)21(30)22(31)24(35-26)25(33)34/h2,8,16-24,26,29-32H,3-4,6-7,9-13H2,1H3,(H,33,34)/t16-,17+,18-,19+,20+,21-,22-,23+,24-,26?,27-,28-/m0/s1", "smiles": "CC[C@]12CC(=C)[C@@H]3[C@H]4CCCC=C4CC[C@H]3[C@@H]1[C@H](C[C@]2(C#C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 2125656, "pref_name": "ABBV-744", "inchikey": "OEDSFMUSNZDJFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)", "smiles": "CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1"}, {"compound_id": 3451795, "pref_name": "3-(4-METHYLPHENYL)-4-{[4-(2,3-DICHLOROPHENYL)PIPERAZIN-1-YL]METHYL}SYDNONE", "inchikey": "ZFJYXCLRPRBVDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20Cl2N4O2/c1-14-5-7-15(8-6-14)26-18(20(27)28-23-26)13-24-9-11-25(12-10-24)17-4-2-3-16(21)19(17)22/h2-8H,9-13H2,1H3", "smiles": "Cc1ccc(cc1)[n+]2noc([O-])c2CN3CCN(CC3)c4cccc(Cl)c4Cl"}, {"compound_id": 3230221, "pref_name": "9-TETRADECYN-1-OL", "inchikey": "PYLWPDMWSQBLDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-4,7-14H2,1H3", "smiles": "CCCCC#CCCCCCCCCO"}, {"compound_id": 2125552, "pref_name": "TROVAFLOXACIN MESYLATE", "inchikey": "DYNZICQDCVYXFW-AHZSKCOESA-N", "inchi": "InChI=1S/C20H15F3N4O3.CH4O3S/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24;1-5(2,3)4/h1-4,7,10-11,16H,5-6,24H2,(H,29,30);1H3,(H,2,3,4)/t10-,11+,16+;", "smiles": "CS(=O)(=O)O.N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12"}, {"compound_id": 3255443, "pref_name": "ASCORBYL DIPALMITATE", "inchikey": "TZMXUZAZMXYWGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)44-32(31-39)36-37(35(42)38(43)46-36)45-34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36,39,42H,3-31H2,1-2H3/t32-,36+/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)[C@H]1OC(=O)C(=C1OC(=O)CCCCCCCCCCCCCCC)O"}, {"compound_id": 3256177, "pref_name": "2-ACETYL-1-INDANONE", "inchikey": "QUIWSCUJFRGKMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O2/c1-7(12)10-6-8-4-2-3-5-9(8)11(10)13/h2-5,10H,6H2,1H3", "smiles": "CC(=O)C1Cc2ccccc2C1=O"}, {"compound_id": 3207610, "pref_name": "1,1,1,2,3,3-HEXAFLUOROPROPANE", "inchikey": "FYIRUPZTYPILDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H2F6/c4-1(2(5)6)3(7,8)9/h1-2H", "smiles": "FC(F)C(F)C(F)(F)F"}, {"compound_id": 3249667, "pref_name": "QUINOLINE, 2,7-DIMETHYL-", "inchikey": "QXKPLNCZSFACPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N/c1-8-3-5-10-6-4-9(2)12-11(10)7-8/h3-7H,1-2H3", "smiles": "Cc1cc2nc(C)ccc2cc1"}, {"compound_id": 3442583, "pref_name": "5-BENZYL-4,4-DIOXO-7-PROPYL-4,5-DIHYDRO-7H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-6-ONE", "inchikey": "AHCGFGWTKKQLAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O3S2/c1-2-8-16-13-10-21-11-14(13)22(19,20)17(15(16)18)9-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3", "smiles": "CCCN1C(=O)N(Cc2ccccc2)S(=O)(=O)c3cscc13"}, {"compound_id": 3228375, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[(1R,2S,5R)-5-METHYL-2-PROPAN-2-YLCYCLOHEXYL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "CLJGMBYGTHRUNF-WZCRPZMRSA-N", "inchi": "InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8-,9+,10-,11+,12+,13-,14+,16?/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3216605, "pref_name": "1-CYCLOHEXYL-1-PROPYL ACETATE", "inchikey": "NGDJXKQCYPJVCL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h10-11H,3-8H2,1-2H3", "smiles": "O=C(OC(CC)C1CCCCC1)C"}, {"compound_id": 3231136, "pref_name": "4,6-BIS(1-PHENYLETHYL)-O-CRESOL", "inchikey": "HTOURGWUDSSDPU-UHFFFAOYSA-N", "inchi": "InChI=1/C23H24O/c1-16-14-21(17(2)19-10-6-4-7-11-19)15-22(23(16)24)18(3)20-12-8-5-9-13-20/h4-15,17-18,24H,1-3H3", "smiles": "OC=1C(=CC(=CC1C(C=2C=CC=CC2)C)C(C=3C=CC=CC3)C)C"}, {"compound_id": 3213619, "pref_name": "NAPHTHO[2,1-B]THIOPHENE", "inchikey": "LJOLGGXHRVADAA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8S/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-8H", "smiles": "S1C=CC=2C1=CC=C3C=CC=CC32"}, {"compound_id": 3451632, "pref_name": "4-METHYL-5-ACETYL-[2-(2-PHENYL-1,3-THIAZOLO-4-METHYLIDENE)-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "PSNAXZQCRPEPKI-CAOOACKPSA-N", "inchi": "InChI=1S/C16H14N4OSSe/c1-10-14(11(2)21)23-16(18-10)20-17-8-13-9-22-15(19-13)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,20)/b17-8+", "smiles": "CC(=O)C1=C(C)N=C(N\\N=C\\c2csc(n2)c3ccccc3)[Se]1"}, {"compound_id": 3236946, "pref_name": "BENZOIC ACID, 5-BROMO-2-HYDROXY-", "inchikey": "IEJOONSLOGAXNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)", "smiles": "OC(=O)c1c(O)ccc(Br)c1"}, {"compound_id": 3223259, "pref_name": "3H-PYRROLO[2,3-B]PYRIDINIUM, 2-[2-(1,2-DIPHENYL-1H-INDOL-3-YL)ETHENYL]-1,3,3-TRIMETHYL-, SALT WITH 4-METHYLBENZENESULFONIC ACID (1:1)", "inchikey": "RHYBTAZGAJJDLU-UHFFFAOYSA-M", "inchi": "InChI=1S/C32H28N3/c1-32(2)27-18-12-22-33-31(27)34(3)29(32)21-20-26-25-17-10-11-19-28(25)35(24-15-8-5-9-16-24)30(26)23-13-6-4-7-14-23/h4-22H,1-3H3/q+1", "smiles": "Cc1ccc(cc1)S(=O)(=O)[O-].C[N+]1=C(C=Cc2c(n(c3c2cccc3)c2ccccc2)c2ccccc2)C(C)(C)c2cccnc12"}, {"compound_id": 3460127, "pref_name": "8-(5-(4-CHLOROPHENYL)ISOXAZOL-3-YL)-7-METHOXY-4-METHYL-2H-CHROMEN-2-ONE", "inchikey": "SDVJNMOZBUHUEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClNO4/c1-11-9-18(23)25-20-14(11)7-8-16(24-2)19(20)15-10-17(26-22-15)12-3-5-13(21)6-4-12/h3-10H,1-2H3", "smiles": "COc1ccc2C(=CC(=O)Oc2c1c3cc(on3)c4ccc(Cl)cc4)C"}, {"compound_id": 3448871, "pref_name": "3-(5-(2-FLUOROPHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)-6-METHYL-1-PHENYLPYRIDAZIN-4(1H)-ONE", "inchikey": "FVGCUXYGRZXCNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14FN5OS/c1-12-11-16(26)17(24-25(12)13-7-3-2-4-8-13)18-22-23-19(27-18)21-15-10-6-5-9-14(15)20/h2-11H,1H3,(H,21,23)", "smiles": "CC1=CC(=O)C(=NN1c2ccccc2)c3nnc(Nc4ccccc4F)s3"}, {"compound_id": 3243120, "pref_name": "DIMETHYL METHOXYMETHYLENEMALONATE", "inchikey": "RHFZTBSULNJWEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O5/c1-10-4-5(6(8)11-2)7(9)12-3/h4H,1-3H3", "smiles": "COC=C(C(=O)OC)C(=O)OC"}, {"compound_id": 3238833, "pref_name": "SODIUM THIOMALATE", "inchikey": "CBNSMJUDRBZOMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4S/c5-3(6)1-2-4(7)8-9/h9H,1-2H2,(H,5,6)", "smiles": "[Na+].[O-]C(=O)CCC(=O)OS"}, {"compound_id": 3201779, "pref_name": "SODIUM 3-[(1-HYDROXY-2-NAPHTHYL)AZO]BENZENESULPHONATE", "inchikey": "USXNMGSHYGNZFB-UHFFFAOYSA-M", "inchi": "InChI=1/C16H12N2O4S.Na/c19-16-14-7-2-1-4-11(14)8-9-15(16)18-17-12-5-3-6-13(10-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)c1cccc(c1)N=Nc3ccc2ccccc2c3O"}, {"compound_id": 3204666, "pref_name": "D-CARVON", "inchikey": "ULDHMXUKGWMISQ-VIFPVBQESA-N", "smiles": "CC(=C)[C@H]1CC=C(C)C(=O)C1"}, {"compound_id": 3429462, "pref_name": "BRASSININ", "inchikey": "QYKQWFZDEDFELK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)", "smiles": "CSC(=S)NCc1c[nH]c2ccccc12"}, {"compound_id": 3219352, "pref_name": "12-OXOLEUKOTRIENE B4", "inchikey": "SJVWVCVZWMJXOK-NOJHDUNKSA-N", "inchi": "InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1", "smiles": "CCCCCC=C/CC(=O)C=CC=CC=C/[C@@H](O)CCCC(O)=O"}, {"compound_id": 3209225, "pref_name": "6-CHLORO-N-CYCLOPENTYL-N'-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "DFAXRJSIQCUYIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14ClN5/c1-11-8-13-7(10)14-9(15-8)12-6-4-2-3-5-6/h6H,2-5H2,1H3,(H2,11,12,13,14,15)", "smiles": "CNc1nc(NC2CCCC2)nc(Cl)n1"}, {"compound_id": 3444120, "pref_name": "2-((4-(1-((1,3-DIOXOISOINDOLIN-2-YL)IMINO)ETHYL)PHENYL)CARBAMOYL)BENZOIC ACID", "inchikey": "RUESCKGHLLBPCJ-VULFUBBASA-N", "inchi": "InChI=1S/C24H17N3O5/c1-14(26-27-22(29)18-7-3-4-8-19(18)23(27)30)15-10-12-16(13-11-15)25-21(28)17-6-2-5-9-20(17)24(31)32/h2-13H,1H3,(H,25,28)(H,31,32)/b26-14+", "smiles": "C\\C(=N/N1C(=O)c2ccccc2C1=O)\\c3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3210170, "pref_name": "2-METHYL-2-(SULPHOOXY)PROPIONAMIDE", "inchikey": "NSHFQYAPOLHROS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO5S/c1-4(2,3(5)6)10-11(7,8)9/h1-2H3,(H2,5,6)(H,7,8,9)", "smiles": "CC(C)(OS(=O)(=O)O)C(=O)N"}, {"compound_id": 3455536, "pref_name": "3-(2-BROMOPHENOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "YCVXVXUMIKMESY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BrF3N2O/c1-11-9-14(12-5-4-6-13(10-12)18(20,21)22)17(24-23-11)25-16-8-3-2-7-15(16)19/h2-10H,1H3", "smiles": "Cc1cc(c(Oc2ccccc2Br)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3427163, "pref_name": "9,10-PHENANTHRENEQUINONE", "inchikey": "YYVYAPXYZVYDHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H", "smiles": "O=C1C(=O)c2ccccc2c3ccccc13"}, {"compound_id": 3247337, "pref_name": "DIINDOLO[3,2,1-DE:3',2',1'-IJ][1,5]NAPHTHYRIDINE-6,13-DIONE, 7,14-DIPHENYL-", "inchikey": "GUBZLBFYUBKAGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H18N2O2/c35-31-25(19-11-3-1-4-12-19)27-21-15-7-9-17-23(21)34-29(27)30-28(22-16-8-10-18-24(22)33(30)31)26(32(34)36)20-13-5-2-6-14-20/h1-18H", "smiles": "O=c1n2c3c(cccc3)c3c(c(=O)n4c5c(cccc5)c(c4c23)c1c1ccccc1)c1ccccc1"}, {"compound_id": 3434216, "pref_name": "N-((2-CHLOROTHIAZOL-5-YL)METHYL)-6-ETHOXY-1,4-DIMETHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "NQCLJWMVDJNVEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21ClN4O3/c1-4-23-13-7-10(2)14(20(21)22)15(19(13)3)18-9-11-5-6-12(16)17-8-11/h5-6,8,10,13,18H,4,7,9H2,1-3H3", "smiles": "CCOC1CC(C)C(=C(NCc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3258890, "pref_name": "7-NITRO-3,4-BENZOCOUMARIN", "inchikey": "RRBHCIXYRBIXMK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H7NO4/c15-13-12-9(5-3-6-10(12)14(16)17)8-4-1-2-7-11(8)18-13/h1-7H", "smiles": "O=C1OC=2C=CC=CC2C=3C=CC=C(C13)N(=O)=O"}, {"compound_id": 3226795, "pref_name": "26-HYDROXY-3,6,9,12,15,18,21,24-OCTAOXAHEXACOSYL NONANOATE", "inchikey": "YCIBHDXYBWWBPX-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCC"}, {"compound_id": 3221122, "pref_name": "8-METHOXY-2,4-DIMETHYLOCT-3-ENE", "inchikey": "ZIBNNFGZMSQJND-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-10(2)9-11(3)7-5-6-8-12-4/h9-10H,5-8H2,1-4H3", "smiles": "O(C)CCCCC(=CC(C)C)C"}, {"compound_id": 3447393, "pref_name": "N-BENZYL-4-METHYL-6-PROPYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "CSVSYYIHOUTTIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4/c1-3-7-13-16-11(2)17-14(18-13)15-10-12-8-5-4-6-9-12/h4-6,8-9H,3,7,10H2,1-2H3,(H,15,16,17,18)", "smiles": "CCCc1nc(C)nc(NCc2ccccc2)n1"}, {"compound_id": 3429898, "pref_name": "3-((4-BROMO-2-((2-CARBAMIMIDOYLHYDRAZONO)METHYL)PHENOXY)METHYL)BENZOIC ACID ", "inchikey": "VTEVXISKMNHGCW-DNTJNYDQSA-N", "inchi": "InChI=1S/C16H15BrN4O3/c17-13-4-5-14(12(7-13)8-20-21-16(18)19)24-9-10-2-1-3-11(6-10)15(22)23/h1-8H,9H2,(H,22,23)(H4,18,19,21)/b20-8+", "smiles": "NC(=N)N\\N=C\\c1cc(Br)ccc1OCc2cccc(c2)C(=O)O"}, {"compound_id": 3458653, "pref_name": "1-HYDROXY-4-METHYLANTHRAQUINONE", "inchikey": "XKZOFQRVODTSCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O3/c1-8-6-7-11(16)13-12(8)14(17)9-4-2-3-5-10(9)15(13)18/h2-7,16H,1H3", "smiles": "Cc1ccc(O)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3252027, "pref_name": "4-CHLORO-3-NITROANILINE", "inchikey": "FOHHWGVAOVDVLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2", "smiles": "Nc1ccc(Cl)c(c1)N(=O)=O"}, {"compound_id": 3227095, "pref_name": "3-(1-BUTYL-2-METHYL-1H-INDOL-3-YL)-3-(1-ETHYL-2-METHYL-1H-INDOL-3-YL)PHTHALIDE", "inchikey": "XIWUAIKWSZMVNR-UHFFFAOYSA-N", "inchi": "InChI=1/C32H32N2O2/c1-5-7-20-34-22(4)30(25-16-10-13-19-28(25)34)32(26-17-11-8-14-23(26)31(35)36-32)29-21(3)33(6-2)27-18-12-9-15-24(27)29/h8-19H,5-7,20H2,1-4H3", "smiles": "O=C1OC(C=2C=CC=CC12)(C=3C=4C=CC=CC4N(C3C)CC)C=5C=6C=CC=CC6N(C5C)CCCC"}, {"compound_id": 3208942, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-HEXADECAOXATRIHEXACONTAN-1-OL", "inchikey": "VLNOCWDSORPHNH-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3446588, "pref_name": "3-CHLORO-N-(3,5-DICHLORO-2,6-DINITROPHENYL)-5-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE", "inchikey": "FXIQHNHGNDWJRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl3F3N4O4/c13-5-2-6(14)10(22(25)26)8(9(5)21(23)24)20-11-7(15)1-4(3-19-11)12(16,17)18/h1-3H,(H,19,20)", "smiles": "[O-][N+](=O)c1c(Cl)cc(Cl)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 3225002, "pref_name": "BIS(2-CHLOROPHENETHYL) DISULPHIDE", "inchikey": "DYOVFYOQAMIWLF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16Cl2S2/c17-15-7-3-1-5-13(15)9-11-19-20-12-10-14-6-2-4-8-16(14)18/h1-8H,9-12H2", "smiles": "ClC=1C=CC=CC1CCSSCCC=2C=CC=CC2Cl"}, {"compound_id": 3453349, "pref_name": "4-CHLORO-N-(2-CHLORO-4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "SIOAHXULQUZTFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2N2O4S/c13-8-1-4-10(5-2-8)21(19,20)15-12-6-3-9(16(17)18)7-11(12)14/h1-7,15H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1"}, {"compound_id": 2128507, "pref_name": "TOSEDOSTAT", "inchikey": "FWFGIHPGRQZWIW-SQNIBIBYSA-N", "inchi": "InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1", "smiles": "CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO"}, {"compound_id": 3229587, "pref_name": "TRIDECETH-2", "inchikey": "OJDDJQYSKDIXOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16/h16H,2-15H2,1H3", "smiles": "CCCCCCCCCCCCCOCCO"}, {"compound_id": 3451530, "pref_name": "(E)-1-(6'-HYDROXY-1',3'-DIMETHYL-1',2',3',4'-TETRAHYDRO-2',4'-DIOXOPYRIMIDIN-5'-YL)-3-[-P-{(1''-(P-METHOXYPHENYL)-1H-1'',2'',3''-TRIAZOL-4''-YL)METHOXY}PHENYL]-PROP-2-ENE-1-ONE", "inchikey": "NVBBWZFOMLKCRS-AWNIVKPZSA-N", "inchi": "InChI=1S/C25H23N5O6/c1-28-23(32)22(24(33)29(2)25(28)34)21(31)13-6-16-4-9-20(10-5-16)36-15-17-14-30(27-26-17)18-7-11-19(35-3)12-8-18/h4-14,32H,15H2,1-3H3/b13-6+", "smiles": "COc1ccc(cc1)n2cc(COc3ccc(\\C=C\\C(=O)C4=C(O)N(C)C(=O)N(C)C4=O)cc3)nn2"}, {"compound_id": 3445535, "pref_name": "(Z)-5-(2-(4-CHLORO-BENZYLSULFANYL)-4-CHLORO-THIAZOL-5-YL-METHYLENE)-3-(2,4-DICHLORO-BENZYL)-THIAZOLIDINE-2,4-DIONE", "inchikey": "QJWSBSZXYROZLI-IUXPMGMMSA-N", "inchi": "InChI=1S/C21H12Cl4N2O2S3/c22-13-4-1-11(2-5-13)10-30-20-26-18(25)16(31-20)8-17-19(28)27(21(29)32-17)9-12-3-6-14(23)7-15(12)24/h1-8H,9-10H2/b17-8-", "smiles": "Clc1ccc(CSc2nc(Cl)c(\\C=C\\3/SC(=O)N(Cc4ccc(Cl)cc4Cl)C3=O)s2)cc1"}, {"compound_id": 3439202, "pref_name": "N-(4-((3-(BENZYLOXY)-5-BUTYL-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "ZRPWJOOTQJAZGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N8O2/c1-2-3-13-25-30-33-28(38-19-21-9-5-4-6-10-21)36(25)18-20-14-16-22(17-15-20)29-27(37)24-12-8-7-11-23(24)26-31-34-35-32-26/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,37)(H,31,32,34,35)", "smiles": "CCCCc1nnc(OCc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3195484, "pref_name": "TRITETRADECYLALUMINIUM", "inchikey": "JVIKNVRZMNQFFL-UHFFFAOYSA-N", "inchi": "InChI=1/3C14H29.Al/c3*1-3-5-7-9-11-13-14-12-10-8-6-4-2;/h3*1,3-14H2,2H3;/rC42H87Al/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43(41-38-35-32-29-26-23-20-17-14-11-8-5-2)42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-42H2,1-3H3", "smiles": "CCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCC)CCCCCCCCCCCCCC"}, {"compound_id": 3201735, "pref_name": "1,1,1-TRIFLUOROPROPANE", "inchikey": "KDWQLICBSFIDRM-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5F3/c1-2-3(4,5)6/h2H2,1H3", "smiles": "FC(F)(F)CC"}, {"compound_id": 3233779, "pref_name": "4,11-DICHLORO-5,12-DIHYDROQUINOLINO[2,3-B]ACRIDINE-7,14-DIONE", "inchikey": "BFEJTCHFLJECJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10Cl2N2O2/c21-13-5-1-3-9-17(13)23-15-8-12-16(7-11(15)19(9)25)24-18-10(20(12)26)4-2-6-14(18)22/h1-8H,(H,23,25)(H,24,26)", "smiles": "Clc1cccc2c1[nH]c1cc3c(cc1c2=O)[nH]c1c(Cl)cccc1c3=O"}, {"compound_id": 3457290, "pref_name": "2,6-DICHLORO-N-(8-CHLORO-5-METHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "AWTOKBKNRPQEMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)19-24(21,22)9-6(13)3-2-4-7(9)14/h2-5H,1H3,(H,18,19)", "smiles": "COc1ncc(Cl)c2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nn12"}, {"compound_id": 3251788, "pref_name": "3-BROMO-5-NITROTOLUENE", "inchikey": "MWFDNXJPZUOTJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,1H3", "smiles": "Cc1cc(cc(Br)c1)[N+](=O)[O-]"}, {"compound_id": 3230122, "pref_name": "2,3-EPOXY-2,3-DIHYDRO-1,4-NAPHTHOQUINONE", "inchikey": "TVVRFUOKLKGUKT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H6O3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13-10/h1-4,9-10H", "smiles": "O=C1C=2C=CC=CC2C(=O)C3OC13"}, {"compound_id": 3460154, "pref_name": "1-AMINO-3-[2-(4-PHENOXY)-6-METHYLQUINOLIN-3-YL]-7-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "SXTMMSPSOWMVSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20N6O/c1-17-8-10-24-19(12-17)14-21(30(35-24)37-20-6-4-3-5-7-20)27-22(15-31)28(33)36-26-11-9-18(2)13-25(26)34-29(36)23(27)16-32/h3-14H,33H2,1-2H3", "smiles": "Cc1ccc2nc(Oc3ccccc3)c(cc2c1)c4c(C#N)c(N)n5c6ccc(C)cc6nc5c4C#N"}, {"compound_id": 3227738, "pref_name": "DECANAMIDE", "inchikey": "TUTWLYPCGCUWQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)", "smiles": "CCCCCCCCCC(=O)N"}, {"compound_id": 3260973, "pref_name": "2-PROPENOIC ACID, 2-[BUTYL[(PENTADECAFLUOROHEPTYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "ZGQOMXKQOOGSHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16F15NO4S/c1-3-5-6-32(7-8-36-9(33)4-2)37(34,35)16(30,31)14(25,26)12(21,22)10(17,18)11(19,20)13(23,24)15(27,28)29/h4H,2-3,5-8H2,1H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C=C)CCC"}, {"compound_id": 3258201, "pref_name": "2-BUTENOIC ACID, PHENYLMETHYL ESTER", "inchikey": "NCPTYZLUYHXITE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+", "smiles": "C/C=C/C(=O)OCc1ccccc1"}, {"compound_id": 3452641, "pref_name": "(Z)-ETHYL-5-((5-CHLORO-1-(3-(DIMETHYLAMINO)PROPYL)-2-OXOINDOLIN-3-YLIDENE)METHYL)-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXYLATE HYDROCHLORIDE", "inchikey": "PDNPLDJCVDPDBM-AAKIMCHBSA-N", "inchi": "InChI=1S/C23H28ClN3O3.ClH/c1-6-30-23(29)21-14(2)19(25-15(21)3)13-18-17-12-16(24)8-9-20(17)27(22(18)28)11-7-10-26(4)5;/h8-9,12-13,25H,6-7,10-11H2,1-5H3;1H/b18-13-;", "smiles": "Cl.CCOC(=O)c1c(C)[nH]c(\\C=C\\2/C(=O)N(CCCN(C)C)c3ccc(Cl)cc23)c1C"}, {"compound_id": 3458931, "pref_name": "2-(PHENYLTHIO)QUINOLINE-3-CARBALDEHYDE", "inchikey": "PVUFOUOLULOGPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11NOS/c18-11-13-10-12-6-4-5-9-15(12)17-16(13)19-14-7-2-1-3-8-14/h1-11H", "smiles": "O=Cc1cc2ccccc2nc1Sc3ccccc3"}, {"compound_id": 3448856, "pref_name": "(2R,3S,3AS,9BR)-3-(2,3-DIHYDRO-1H-INDEN-1-YLOXY)-2-ETHYL-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "GVDNWSMPZPZOBV-FAEIBLRNSA-N", "inchi": "InChI=1S/C22H24O3/c1-2-18-21(25-19-12-11-14-7-3-5-9-16(14)19)22-20(24-18)17-10-6-4-8-15(17)13-23-22/h3-10,18-22H,2,11-13H2,1H3/t18-,19?,20-,21+,22+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OC4CCc5ccccc45"}, {"compound_id": 2324507, "pref_name": "ATAMPARIB", "inchikey": "UQZCQKXJAXKZQH-LBPRGKRZSA-N", "inchi": "InChI=1S/C20H23F6N7O3/c1-12(30-14-10-29-31-17(35)16(14)20(24,25)26)11-36-7-2-15(34)32-3-5-33(6-4-32)18-27-8-13(9-28-18)19(21,22)23/h8-10,12H,2-7,11H2,1H3,(H2,30,31,35)/t12-/m0/s1", "smiles": "C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F"}, {"compound_id": 3435897, "pref_name": "RAC-3-(BENZYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-1-YLOXY)METHYL)-6-PHENYLPYRAN-2-ONE", "inchikey": "VHPZKOYUYOCTEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24O4S/c30-25-18-29(23-14-5-2-6-15-23,20-32-26-17-9-13-22-12-7-8-16-24(22)26)33-28(31)27(25)34-19-21-10-3-1-4-11-21/h1-17,30H,18-20H2", "smiles": 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"InChI=1S/C51H79NO14/c1-29-16-12-11-13-17-30(2)44(55)35(7)46(57)47(64-10)45(56)33(5)24-31(3)40(54)28-42(32(4)25-36-20-22-39(53)43(26-36)63-9)65-50(60)38-18-14-15-23-52(38)49(59)48(58)51(61)34(6)19-21-37(66-51)27-41(29)62-8/h11-13,16-17,24,30-32,34-39,41-45,47,53,55-56,61H,14-15,18-23,25-28H2,1-10H3/b12-11+,17-13-,29-16+,33-24-/t30-,31+,32+,34+,35+,36-,37-,38-,39+,41+,42-,43+,44?,45+,47+,51+/m0/s1", "smiles": "C/C/1=CC=CC=C/[C@H](C)C([C@@H](C)C(=O)[C@@H]([C@@H](/C(=C[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@H]([C@@H](C2)OC)O)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2([C@H](C)CC[C@@H](C[C@H]1OC)O2)O)/C)O)OC)O"}, {"compound_id": 3447422, "pref_name": "(E/Z)-(2-((2-BROMOPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "BYXVUZCTNMBVBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrN2O3/c1-22-21-18(16-10-11-24-20-16)14-7-3-2-6-13(14)12-23-17-9-5-4-8-15(17)19/h2-11H,12H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccccc3Br"}, {"compound_id": 3192932, "pref_name": "(5A,8A,9A)-5,8,9,10-TETRAHYDRO-5,9-METHANOBENZOCYCLOOCTEN-8-YLAMMONIUM CHLORIDE", "inchikey": "FTKXWCQSVJPWPZ-SQRKDXEHSA-N", "inchi": "InChI=1/C13H15N.ClH/c14-13-6-5-10-8-11(13)7-9-3-1-2-4-12(9)10;/h1-6,10-11,13H,7-8,14H2;1H", "smiles": "[Cl-].C=1C=CC2=C(C1)CC3CC2C=CC3[NH3+]"}, {"compound_id": 3232384, "pref_name": "1-(1-CYCLOHEXEN-1-YLMETHYL)PYRROLIDINE-2-METHYLAMINE", "inchikey": "WEYQWUQFUYGMOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22N2/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14-12/h5,12-14H,1-4,6-10H2", "smiles": "C1CCC(=CC1)CNCC2CCCN2"}, {"compound_id": 3219026, "pref_name": "ADONITOXIN", "inchikey": "ARANEVHRNOGYRH-TVWSFVHYSA-N", "inchi": "InChI=1/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3", "smiles": "O=CC12CCC(OC3OC(C)C(O)C(O)C3O)CC2CCC4C1CCC5(C)C(C6=CC(=O)OC6)C(O)CC45O"}, {"compound_id": 3248636, "pref_name": "2-METHYLHEXANOIC ACID", "inchikey": "CVKMFSAVYPAZTQ-UHFFFAOYNA-N", "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m1/s1", "smiles": "CCCC[C@@H](C)C(=O)[O-]"}, {"compound_id": 3201357, "pref_name": "WP 871", "inchikey": "VWQZJJZGISNFOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7N5O3/c15-8(9(16)17)10-6-3-1-2-5(4-6)7-11-13-14-12-7/h1-4H,(H,10,15)(H,16,17)(H,11,12,13,14)", "smiles": "OC(=O)C(=O)Nc1cccc(c1)c2n[nH]nn2"}, {"compound_id": 2124092, "pref_name": "GEFITINIB", "inchikey": "XGALLCVXEZPNRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)", "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1"}, {"compound_id": 3428834, "pref_name": "2-(4-((3-BUTYL-5-(4-METHOXYBENZYLSULFINYL)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "CWLZQZOUZMNJSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N4O5S/c1-3-4-9-26-31-32-29(39(37)19-21-12-16-23(38-2)17-13-21)33(26)18-20-10-14-22(15-11-20)30-27(34)24-7-5-6-8-25(24)28(35)36/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,34)(H,35,36)", "smiles": "CCCCc1nnc([S+]([O-])Cc2ccc(OC)cc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3226362, "pref_name": "N,N'-ETHYLIDENEBIS(2-BROMOACETAMIDE)", "inchikey": "LXQOYTPYCRHHCB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10Br2N2O2/c1-4(9-5(11)2-7)10-6(12)3-8/h4H,2-3H2,1H3,(H,9,11)(H,10,12)", "smiles": "O=C(NC(NC(=O)CBr)C)CBr"}, {"compound_id": 3440287, "pref_name": "(Z)-2-ETHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-((TETRAHYDROFURAN-2-YL)METHYLAMINO)ACRYLATE", "inchikey": "FZVXXSUNOIJIRT-SEYXRHQNSA-N", "inchi": "InChI=1S/C14H22N2O4S/c1-3-18-7-8-20-14(17)12(9-15)13(21-2)16-10-11-5-4-6-19-11/h11,16H,3-8,10H2,1-2H3/b13-12-", "smiles": "CCOCCOC(=O)\\C(=C(\\NCC1CCCO1)/SC)\\C#N"}, {"compound_id": 3258662, "pref_name": "N-ACETYLAMINORHODANINE", "inchikey": "CHEDTZNVMMEMLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2S2/c1-3(8)6-7-4(9)2-11-5(7)10/h2H2,1H3,(H,6,8)", "smiles": "CC(=O)NN1C(=O)CSC1=S"}, {"compound_id": 3212452, "pref_name": "ETHYL THIALDINE", "inchikey": "DIRSATDSGWNQRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NS2/c1-4-7-9-5(2)8-6(3)10-7/h5,7H,4H2,1-3H3", "smiles": "CCC1SC(N=C(S1)C)C"}, {"compound_id": 2127974, "pref_name": "QUINAPRIL", "inchikey": "JSDRRTOADPPCHY-HSQYWUDLSA-N", "inchi": "InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O"}, {"compound_id": 3260381, "pref_name": "HEPTYLCYCLOHEXANE", "inchikey": "MSTLSCNJAHAQNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-12H2,1H3", "smiles": "CCCCCCCC1CCCCC1"}, {"compound_id": 3207919, "pref_name": "DIBUTYLTIN DI(ACETATE)", "inchikey": "JJLKTTCRRLHVGL-UHFFFAOYSA-L", "smiles": "CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O"}, {"compound_id": 3238930, "pref_name": "1H-PYRAZOLE-4-CARBOXYLIC ACID, 5-AMINO-1-PHENYL-, ETHYL ESTER", "inchikey": "AYJIUOZKKTUKKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3", "smiles": "CCOC(=O)c1c(N)n(nc1)c1ccccc1"}, {"compound_id": 3445498, "pref_name": "4-(2-HYDROXY-3-(METHYL(3-PHENYL-3-(4-(TRIFLUOROMETHYL)PHENOXY)PROPYL)AMINO)PROPOXY)BENZONITRILE", "inchikey": "DJQSNUJALDBVKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27F3N2O3/c1-32(18-23(33)19-34-24-11-7-20(17-31)8-12-24)16-15-26(21-5-3-2-4-6-21)35-25-13-9-22(10-14-25)27(28,29)30/h2-14,23,26,33H,15-16,18-19H2,1H3", "smiles": "CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)CC(O)COc3ccc(cc3)C#N"}, {"compound_id": 3443545, "pref_name": "(5E)-6-[3-(4-METHYLPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]-4-OXOHEX-5-ENOIC ACID", "inchikey": "FJUCJYYVZLUQDX-VAWYXSNFSA-N", "inchi": "InChI=1S/C22H20N2O3/c1-16-7-9-17(10-8-16)22-18(11-12-20(25)13-14-21(26)27)15-24(23-22)19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,26,27)/b12-11+", "smiles": "Cc1ccc(cc1)c2nn(cc2\\C=C\\C(=O)CCC(=O)O)c3ccccc3"}, {"compound_id": 3194535, "pref_name": "6-HYDROXY-5A,9-DIMETHYL-3-METHYLIDENE-3A,4,5,5A,6,7,9A,9B-OCTAHYDRONAPHTHO[1,2-B]FURAN-2(3H)-ONE (SANTAMARIN)", "inchikey": "PLSSEPIRACGCBO-PFFFPCNUSA-N", "inchi": "InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1", "smiles": "CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)O"}, {"compound_id": 3455813, "pref_name": "(S)-4-ISOPROPYL-2-(2-ISOPROPYL-4-METHYL-PHENOXY)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "HMLSKNQUGILRFG-MJTSIZKDSA-N", "inchi": "InChI=1S/C15H24NO2PS/c1-10(2)13-8-12(5)6-7-15(13)18-19(20)16-14(9-17-19)11(3)4/h6-8,10-11,14H,9H2,1-5H3,(H,16,20)/t14-,19?/m1/s1", "smiles": "CC(C)[C@H]1COP(=S)(N1)Oc2ccc(C)cc2C(C)C"}, {"compound_id": 2127275, "pref_name": "MAGNESIUM", "inchikey": "RSHAOIXHUHAZPM-UHFFFAOYSA-N", "inchi": "InChI=1S/Mg.2H", "smiles": "[MgH2]"}, {"compound_id": 3430320, "pref_name": "CYCLOHEXYL-[2-(4-METHANESULFONYLPHENYL)-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]AMINE ", "inchikey": "MPDFLWPEZWWSLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20F3N3O2S/c1-27(25,26)14-9-7-12(8-10-14)17-23-15(18(19,20)21)11-16(24-17)22-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,22,23,24)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NC3CCCCC3)cc(n2)C(F)(F)F"}, {"compound_id": 3248650, "pref_name": "2,6-DIISOPROPYL-3,4-XYLENOL", "inchikey": "HNBFCBIEQFLNAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-8(2)12-7-10(5)11(6)13(9(3)4)14(12)15/h7-9,15H,1-6H3", "smiles": "CC(C)c1c(O)c(C(C)C)c(C)c(C)c1"}, {"compound_id": 3252960, "pref_name": "SAPANOSIDE A", "inchikey": "UHVCXQBCBRWVHQ-UHFFFAOYSA-N", "smiles": "CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(C(C)(C=O)C5CCC34C)OC3C(C(C(C(C(=O)O)O3)O)O)O)C2C1)C(=O)OC1C(C(C(C(COC2C(C(C(C(CO)O2)O)O)O)O1)O)OC1C(C(C(C(CO)O1)O)O)O)O"}, {"compound_id": 3244017, "pref_name": "2,4,6,8-TETRAMETHYL-2,4,6,8-TETRAKIS[3-(OXIRANYLMETHOXY)PROPYL]CYCLOTETRASILOXANE", "inchikey": "BLZDTVROPKIJLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C28H56O12Si4/c1-41(13-5-9-29-17-25-21-33-25)37-42(2,14-6-10-30-18-26-22-34-26)39-44(4,16-8-12-32-20-28-24-36-28)40-43(3,38-41)15-7-11-31-19-27-23-35-27/h25-28H,5-24H2,1-4H3", "smiles": "O(CCC[Si]1(O[Si](O[Si](O[Si](O1)(C)CCCOCC2OC2)(C)CCCOCC3OC3)(C)CCCOCC4OC4)C)CC5OC5"}, {"compound_id": 3197053, "pref_name": "2-CHLORO-4-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-5-HYDROXYBENZENESULPHONAMIDE", "inchikey": "GFUYIWVDOHOKRK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14ClN5O4S/c1-9-15(16(24)22(21-9)10-5-3-2-4-6-10)20-19-12-7-11(17)14(8-13(12)23)27(18,25)26/h2-8,15,23H,1H3,(H2,18,25,26)", "smiles": "O=C1N(N=C(C)C1N=NC2=CC(Cl)=C(C=C2O)S(=O)(=O)N)C=3C=CC=CC3"}, {"compound_id": 3452811, "pref_name": "(E)-1-CHLORO-4-(2-(4-(METHYLSULFONYL)PHENYL)-1-PHENYLVINYL)BENZENE", "inchikey": "BLIMAHXYOZZLTM-RCCKNPSSSA-N", "inchi": "InChI=1S/C21H17ClO2S/c1-25(23,24)20-13-7-16(8-14-20)15-21(17-5-3-2-4-6-17)18-9-11-19(22)12-10-18/h2-15H,1H3/b21-15+", "smiles": "CS(=O)(=O)c1ccc(\\C=C(/c2ccccc2)\\c3ccc(Cl)cc3)cc1"}, {"compound_id": 3228113, "pref_name": "5,6-DHD", "inchikey": "WYGZMFFEZZAYTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13NO2/c23-20-15-8-4-3-7-14(15)17-11-16-13-6-2-1-5-12(13)9-10-18(16)22-19(17)21(20)24/h1-11,23-24H", "smiles": "c1ccc2c(c1)ccc1c2cc2c3ccccc3c(c(c2n1)O)O"}, {"compound_id": 3254273, "pref_name": "N-(P-TOLYLSULFONYL)-1-PYRROLIDINECARBOXAMIDE", "inchikey": "RFVJKWJDUQOEML-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O3S/c1-10-4-6-11(7-5-10)18(16,17)13-12(15)14-8-2-3-9-14/h4-7H,2-3,8-9H2,1H3,(H,13,15)", "smiles": "Cc1ccc(cc1)[S](=O)(=O)NC(=O)N2CCCC2"}, {"compound_id": 3225212, "pref_name": "PIRINIXIL", "inchikey": "RZCKTPORLKUFGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN4O2S/c1-10-4-3-5-12(11(10)2)19-14-8-13(17)20-16(21-14)24-9-15(23)18-6-7-22/h3-5,8,22H,6-7,9H2,1-2H3,(H,18,23)(H,19,20,21)", "smiles": "Cc1cccc(Nc2cc(Cl)nc(SCC(=O)NCCO)n2)c1C"}, {"compound_id": 2124947, "pref_name": "PERFLUBRON", "inchikey": "WTWWXOGTJWMJHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br"}, {"compound_id": 3232292, "pref_name": "L-ASPARTIC ACID \u0392-BENZYL ESTER", "inchikey": "VGALFAWDSNRXJK-VIFPVBQESA-N", "inchi": "InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1", "smiles": "N[C@H](C(=O)O)CC(=O)OCc1ccccc1"}, {"compound_id": 3444975, "pref_name": "6-(3-(4-(2-HYDROXYPHENYL)PIPERAZIN-1-YL)PROPYL)-2H-[1,4]DITHIINO[2,3-C]PYRROLE-5,7(3H,6H)-DIONE", "inchikey": "OQXJXQIUGZTCTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3S2/c23-15-5-2-1-4-14(15)21-10-8-20(9-11-21)6-3-7-22-18(24)16-17(19(22)25)27-13-12-26-16/h1-2,4-5,23H,3,6-13H2", "smiles": "Oc1ccccc1N2CCN(CCCN3C(=O)C4=C(SCCS4)C3=O)CC2"}, {"compound_id": 3251445, "pref_name": "1-(5-AMINO-2-METHYL-3-SULPHOPHENYL)-4,5-DIHYDRO-5-OXO-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "IRJVHHLEYCHGJH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11N3O6S/c1-5-8(2-6(12)3-9(5)21(18,19)20)14-10(15)4-7(13-14)11(16)17/h2-3H,4,12H2,1H3,(H,16,17)(H,18,19,20)", "smiles": "O=C(O)C1=NN(C(=O)C1)C2=CC(N)=CC(=C2C)S(=O)(=O)O"}, {"compound_id": 3247220, "pref_name": "2-BROMO-2-IODOACETAMIDE", "inchikey": "XQMKVQDLGURGON-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3BrINO/c3-1(4)2(5)6/h1H,(H2,5,6)", "smiles": "NC(=O)C(Br)I"}, {"compound_id": 3241544, "pref_name": "TVX 2706", "inchikey": "GNWCRBFQZDJFTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O4/c1-2-17-15(20)13-8-3-4-9-14(13)18(16(17)21)11-6-5-7-12(10-11)19(22)23/h3-10H,2H2,1H3", "smiles": "CCN1C(=O)N(c2cccc(c2)[N+]([O-])=O)c3ccccc3C1=O"}, {"compound_id": 3441038, "pref_name": "METHYL 3-(2,4-DIMETHOXYPHENYL)PROPENOATE", "inchikey": "OPFJHFOFMZFPKX-FNORWQNLSA-N", "inchi": "InChI=1S/C12H14O4/c1-14-10-6-4-9(11(8-10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+", "smiles": "COC(=O)\\C=C\\c1ccc(OC)cc1OC"}, {"compound_id": 3241923, "pref_name": "MDL 62873", "inchikey": "KVZUWEFUEGGULL-UHFFFAOYSA-N", "inchi": "InChI=1S/C93H109Cl2N11O32/c1-38(2)11-8-6-7-9-12-65(115)100-73-79(120)76(117)63(36-108)135-92(73)138-83-60-30-45-31-61(83)132-57-20-16-43(28-52(57)95)82(137-91-72(98-39(3)110)78(119)75(116)62(35-107)134-91)74-90(129)104-71(86(125)97-21-10-22-106(4)5)50-33-47(112)34-59(133-93-81(122)80(121)77(118)64(37-109)136-93)66(50)49-27-42(15-17-54(49)113)68(87(126)105-74)102-89(128)70(45)103-88(127)69-44-25-46(111)32-48(26-44)130-58-29-41(14-18-55(58)114)67(96)85(124)99-53(84(123)101-69)24-40-13-19-56(131-60)51(94)23-40/h13-20,23,25-34,38,53,62-64,67-82,91-93,107-109,111-114,116-122H,6-12,21-22,24,35-37,96H2,1-5H3,(H,97,125)(H,98,110)(H,99,124)(H,100,115)(H,101,123)(H,102,128)(H,103,127)(H,104,129)(H,105,126)", "smiles": "CC(C)CCCCCCC(=O)NC1C(O)C(O)C(CO)OC1Oc2c3Oc4ccc(CC5NC(=O)C(N)c6ccc(O)c(Oc7cc(O)cc(c7)C(NC5=O)C(=O)NC8C(=O)NC9C(=O)NC(C(OC%10OC(CO)C(O)C(O)C%10NC(C)=O)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)NC(C(=O)NCCCN(C)C)c%12cc(O)cc(OC%13OC(CO)C(O)C(O)C%13O)c%12c%14cc9ccc%14O)c6)cc4Cl"}, {"compound_id": 3252254, "pref_name": "METHOXYPHENYLACETIC ACID", "inchikey": "DIWVBIXQCNRCFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)", "smiles": "COC(C1=CC=CC=C1)C(=O)O"}, {"compound_id": 3238787, "pref_name": "(-)-GERMACRENE D", "inchikey": "GAIBLDCXCZKKJE-RXJOXMPGSA-N", "inchi": "InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1", "smiles": "CC(C)[C@@H]1CCC(C)=CCCC(=C)C=C1"}, {"compound_id": 3243870, "pref_name": "2,2',3,3',4,4',6,6'-OCTABROMODIPHENYL ETHER (BDE 197)", "inchikey": "AAFUUKPTSPVXJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br8O/c13-3-1-5(15)11(9(19)7(3)17)21-12-6(16)2-4(14)8(18)10(12)20/h1-2H", "smiles": "BrC1=CC(Br)=C(OC2=C(Br)C(Br)=C(Br)C=C2Br)C(Br)=C1Br"}, {"compound_id": 3252947, "pref_name": "TETRAETHYLENE GLYCOL", "inchikey": "UWHCKJMYHZGTIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2", "smiles": "OCCOCCOCCOCCO"}, {"compound_id": 3426929, "pref_name": "NB-ACETYLTRYPTAMINE", "inchikey": "NVUGEQAEQJTCIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)", "smiles": "CC(=O)NCCc1c[nH]c2ccccc12"}, {"compound_id": 3259759, "pref_name": "DISPIRO[CYCLOHEXANE-1,2(3H)-QUINAZOLINE-4(4AH),1-CYCLOHEXANE], 5,6,7,8-TETRAHYDRO-", "inchikey": "SGXQCZNWVQHZMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30N2/c1-5-11-17(12-6-1)15-9-3-4-10-16(15)19-18(20-17)13-7-2-8-14-18/h15,20H,1-14H2", "smiles": "C1CCC2(CC1)NC3(CCCCC3)C4CCCCC4=N2"}, {"compound_id": 3220705, "pref_name": "N-[N-[(PHENYLMETHOXY)CARBONYL]-L-ALANYL]GLYCINE", "inchikey": "RNBMQRYMCAVZPN-VIFPVBQESA-N", "inchi": "InChI=1/C13H16N2O5/c1-9(12(18)14-7-11(16)17)15-13(19)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,18)(H,15,19)(H,16,17)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NCC(=O)O)C"}, {"compound_id": 3432297, "pref_name": "3-((4-METHOXYPHENYLAMINO)METHYL)-4-PHENYL-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "XFVNLHGUHKWGAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O3/c1-21-14-9-7-13(8-10-14)17-11-15-16(18-22-19(15)20)12-5-3-2-4-6-12/h2-10,17H,11H2,1H3", "smiles": "COc1ccc(NCc2c(no[n+]2[O-])c3ccccc3)cc1"}, {"compound_id": 3426976, "pref_name": "(+/-)-(1AS,3S,3AS,7AS)-3-FURAN-3-YL-3A,7,7-TRIMETHYL-HEXAHYDRO-1-OXA-CYCLOPROPA[C]INDEN-2-ONE ", "inchikey": "AZKOQQKZUKXDQR-OYNZBZHQSA-N", "inchi": "InChI=1S/C16H20O3/c1-14(2)6-4-7-15(3)11(10-5-8-18-9-10)12(17)13-16(14,15)19-13/h5,8-9,11,13H,4,6-7H2,1-3H3/t11-,13-,15+,16+/m1/s1", "smiles": "CC1(C)CCC[C@@]2(C)[C@@H](C(=O)[C@H]3O[C@@]123)c4cocc4"}, {"compound_id": 3123092, "pref_name": "GSK-1034702", "inchikey": "KRRSQJOVDWYKHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24FN3O2/c1-12-10-15(19)17-16(11-12)22(18(23)20-17)14-2-6-21(7-3-14)13-4-8-24-9-5-13/h10-11,13-14H,2-9H2,1H3,(H,20,23)", "smiles": "Cc1cc(F)c2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2c1"}, {"compound_id": 3256836, "pref_name": "(R*,S*)-(\u00b1)-A-(1-AMINOETHYL)-4-HYDROXYBENZYL ALCOHOL HYDROCHLORIDE", "inchikey": "JAYBQRKXEFDRER-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3", "smiles": "[Cl-].CC([NH3+])C(O)c1ccc(O)cc1"}, {"compound_id": 3258169, "pref_name": "DIFENOXURON", "inchikey": "AMVYOVYGIJXTQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O3/c1-18(2)16(19)17-12-4-6-14(7-5-12)21-15-10-8-13(20-3)9-11-15/h4-11H,1-3H3,(H,17,19)", "smiles": "COc1ccc(Oc2ccc(NC(=O)N(C)C)cc2)cc1"}, {"compound_id": 3443508, "pref_name": "METHYL 3-(8-FLUORO-4-METHYL-1,3-DIOXO-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLIN-2-YL)PROPANOATE", "inchikey": "UKPRRRKJVGAGHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14FNO4/c1-8-14-15(11-7-9(18)3-5-12(11)19-8)17(22)10(16(14)21)4-6-13(20)23-2/h3,5,7,10H,4,6H2,1-2H3", "smiles": "COC(=O)CCC1C(=O)c2c(C)nc3ccc(F)cc3c2C1=O"}, {"compound_id": 3248547, "pref_name": "CYCLOSPORIN A", "inchikey": "PMATZTZNYRCHOR-IMVLJIQESA-N", "inchi": "InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+", "smiles": "CCC1NC(=O)C(C(O)C(C)CC=CC)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C"}, {"compound_id": 3260838, "pref_name": "HOMOERIODICTYOL", "inchikey": "FTODBIPDTXRIGS-ZDUSSCGKSA-N", "inchi": "InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1", "smiles": "COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(O)cc2O"}, {"compound_id": 3230170, "pref_name": "ETHANOL, 2-(3,3-DIMETHYLBICYCLO[2.2.1]HEPT-2-YLIDENE)-, ACETATE, (2E)-", "inchikey": "DVZKEXVVDIXSMK-WUXMJOGZSA-N", "inchi": "InChI=1/C13H20O2/c1-9(14)15-7-6-12-10-4-5-11(8-10)13(12,2)3/h6,10-11H,4-5,7-8H2,1-3H3/b12-6+", "smiles": "CC(=O)OCC=C1C2CCC(C2)C1(C)C"}, {"compound_id": 3249355, "pref_name": "METHYL 3-[4-[BIS[2-(BENZOYLOXY)ETHYL]AMINO]PHENYL]-2,3-DICYANOACRYLATE", "inchikey": "TWFWFZZEVCUZSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H25N3O6/c1-37-30(36)27(21-32)26(20-31)22-12-14-25(15-13-22)33(16-18-38-28(34)23-8-4-2-5-9-23)17-19-39-29(35)24-10-6-3-7-11-24/h2-15H,16-19H2,1H3/b27-26+", "smiles": "COC(=O)/C(=C(C#N)/c1ccc(cc1)N(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)/C#N"}, {"compound_id": 3211522, "pref_name": "2-ACETAMIDO-2-DEOXY-D-GALACTONOLACTONE", "inchikey": "NELQYZRSPDCGRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)", "smiles": "O=C(NC1C(=O)OC(CO)C(O)C1O)C"}, {"compound_id": 3247365, "pref_name": "ANTHRA[2,1,9-DEF:6,5,10-D'E'F']DIISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE, 2,9-BIS(2-PHENYLETHYL)-", "inchikey": "IIKSFQIOFHBWSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H26N2O4/c43-37-29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)22-20-24-9-5-2-6-10-24)18-14-28(34(27)36)26-12-16-30(35(29)33(25)26)38(44)41(37)21-19-23-7-3-1-4-8-23/h1-18H,19-22H2", "smiles": "O=c1n(CCc2ccccc2)c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)n(CCc1ccccc1)c5=O"}, {"compound_id": 3442791, "pref_name": "4,5,6-TRIBROMO-7-O-[4-(4-PHENYLPIPERAZIN-1-YL)-2-HYDROXYPROPYL]-2,3-DIHYDRO-2,2-DIMETHYLBENZOFURAN", "inchikey": "DNRUAGCXOXZHRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25Br3N2O3/c1-22(2)12-15-17(23)18(24)19(25)21(20(15)30-22)29-13-16(28)27-10-8-26(9-11-27)14-6-4-3-5-7-14/h3-7,16,28H,8-13H2,1-2H3", "smiles": "CC1(C)Cc2c(Br)c(Br)c(Br)c(OCC(O)N3CCN(CC3)c4ccccc4)c2O1"}, {"compound_id": 3214637, "pref_name": "TERT-BUTYL L-TYROSINATE", "inchikey": "DIGHFXIWRPMGSA-NSHDSACASA-N", "inchi": "InChI=1/C13H19NO3/c1-13(2,3)17-12(16)11(14)8-9-4-6-10(15)7-5-9/h4-7,11,15H,8,14H2,1-3H3", "smiles": "O=C(OC(C)(C)C)C(N)CC1=CC=C(O)C=C1"}, {"compound_id": 3205163, "pref_name": "MORPHOLINE, 4-OCTANOYL-", "inchikey": "UFRIDVIGOZTLPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO2/c1-2-3-4-5-6-7-12(14)13-8-10-15-11-9-13/h2-11H2,1H3", "smiles": "CCCCCCCC(=O)N1CCOCC1"}, {"compound_id": 3203148, "pref_name": "4,4'-DITHIOBIS(SALICYLIC) ACID", "inchikey": "RYKHFZFTJQLJOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O6S2/c15-11-5-7(1-3-9(11)13(17)18)21-22-8-2-4-10(14(19)20)12(16)6-8/h1-6,15-16H,(H,17,18)(H,19,20)", "smiles": "OC(=O)C1=C(O)C=C(SSC2=CC(O)=C(C=C2)C(O)=O)C=C1"}, {"compound_id": 3214078, "pref_name": "SECALONIC ACID D", "inchikey": "PYSNTTJECDTNFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,21-22,27-28,35-36,39-40H,9-10H2,1-4H3", "smiles": "COC(=O)C12OC3=C(C(O)=C(C=C3)C3=C(O)C4=C(OC5(C(O)C(C)CC(=O)C5=C4O)C(=O)OC)C=C3)C(O)=C1C(=O)CC(C)C2O"}, {"compound_id": 3437989, "pref_name": "2-((4-CHLOROPHENYLIMINO)METHYL)PHENOL", "inchikey": "OZLVEHYXNFJUFS-OQLLNIDSSA-N", "inchi": "InChI=1S/C13H10ClNO/c14-11-5-7-12(8-6-11)15-9-10-3-1-2-4-13(10)16/h1-9,16H/b15-9+", "smiles": "Oc1ccccc1\\C=N\\c2ccc(Cl)cc2"}, {"compound_id": 3436372, "pref_name": "KARANJONOL", "inchikey": "KXFSNYVLTLHHAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10O4/c18-14-12-6-7-13-11(8-9-20-13)17(12)21-16(15(14)19)10-4-2-1-3-5-10/h1-9,19H", "smiles": "OC1=C(Oc2c(ccc3occc23)C1=O)c4ccccc4"}, {"compound_id": 3445991, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID(2-CHLORO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "BYEJHYPFPRBZBT-CIAFOILYSA-N", "inchi": "InChI=1S/C19H15ClN2O2/c20-17-10-4-2-7-15(17)12-21-22-19(23)13-24-18-11-5-8-14-6-1-3-9-16(14)18/h1-12H,13H2,(H,22,23)/b21-12+", "smiles": "Clc1ccccc1\\C=N\\NC(=O)COc2cccc3ccccc23"}, {"compound_id": 3436272, "pref_name": "2-METHOXY-4-[3-(PYRIDIN-4-Y)L-[1,2,4]OXADIAZOL-5-YL]-PHENOL", "inchikey": "RNJJAWQYVXIBGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3O3/c1-19-12-8-10(2-3-11(12)18)14-16-13(17-20-14)9-4-6-15-7-5-9/h2-8,18H,1H3", "smiles": "COc1cc(ccc1O)c2onc(n2)c3ccncc3"}, {"compound_id": 3198598, "pref_name": "SEC-BUTYL ISOTHIOCYANATE", "inchikey": "TUFJIDJGIQOYFY-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3", "smiles": "S=C=NC(C)CC"}, {"compound_id": 3217199, "pref_name": "BENZENAMINE, 3-METHYL-N-[3-[(3-METHYLPHENYL)AMINO]-2-PROPENYLIDENE]-", "inchikey": "YLFXCOHVYROVSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2/c1-14-6-3-8-16(12-14)18-10-5-11-19-17-9-4-7-15(2)13-17/h3-13,18H,1-2H3/b10-5+,19-11+", "smiles": "Cc1cccc(N/C=C/C=Nc2cc(C)ccc2)c1"}, {"compound_id": 3443151, "pref_name": "2-(4-(5-(4-HYDROXYPHENYL)-1-ISONICOTINOYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL)-2-METHOXYPHENOXY)ACETIC ACID", "inchikey": "AORGLUBDLLJGGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3O6/c1-32-22-12-17(4-7-21(22)33-14-23(29)30)19-13-20(15-2-5-18(28)6-3-15)27(26-19)24(31)16-8-10-25-11-9-16/h2-12,20,28H,13-14H2,1H3,(H,29,30)", "smiles": "COc1cc(ccc1OCC(=O)O)C2=NN(C(C2)c3ccc(O)cc3)C(=O)c4ccncc4"}, {"compound_id": 3253595, "pref_name": "PROPARGITE", "inchikey": "ZYHMJXZULPZUED-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3", "smiles": "CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1"}, {"compound_id": 3439977, "pref_name": "4-(4-(BUTYLAMINO)-6-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE", "inchikey": "FSLSQAJGVKMVDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N7O2/c1-3-4-13-26-22-28-23(27-17-11-9-16(15-25)10-12-17)30-24(29-22)33-20-14-21(32)31(2)19-8-6-5-7-18(19)20/h5-12,14H,3-4,13H2,1-2H3,(H2,26,27,28,29,30)", "smiles": "CCCCNc1nc(Nc2ccc(cc2)C#N)nc(OC3=CC(=O)N(C)c4ccccc34)n1"}, {"compound_id": 3451352, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N'-(1-PTOLYLETHYLIDENE)PROPANEHYDRAZIDE", "inchikey": "IHAXEPDDKRDSAG-JJFYIABZSA-N", "inchi": "InChI=1S/C18H17Cl3N2O2/c1-10-4-6-13(7-5-10)11(2)22-23-18(24)12(3)25-17-9-15(20)14(19)8-16(17)21/h4-9,12H,1-3H3,(H,23,24)/b22-11-", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)N\\N=C(\\C)/c2ccc(C)cc2"}, {"compound_id": 3222533, "pref_name": "4-(2-(2-(2-METHOXYETHOXY)ETHOXY)ETHOXY)BENZENE-1,3-DIAMINE", "inchikey": "GFKFOCUCHMUWIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N2O4/c1-16-4-5-17-6-7-18-8-9-19-13-3-2-11(14)10-12(13)15/h2-3,10H,4-9,14-15H2,1H3", "smiles": "COCCOCCOCCOc1c(N)cc(N)cc1"}, {"compound_id": 3258723, "pref_name": "2-OXOPROPANE-1,3-DISULPHONIC ACID", "inchikey": "BFSIDIWZBQSIHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O7S2/c4-3(1-11(5,6)7)2-12(8,9)10/h1-2H2,(H,5,6,7)(H,8,9,10)", "smiles": "OS(=O)(=O)CC(=O)CS(=O)(=O)O"}, {"compound_id": 3201534, "pref_name": "[2,2'-BI-1H-INDENE]-1,1',3,3'(2H,2'H)-TETRONE, 2,2'-DIHYDROXY-", "inchikey": "LWFPYLZOVOCBPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10O6/c19-13-9-5-1-2-6-10(9)14(20)17(13,23)18(24)15(21)11-7-3-4-8-12(11)16(18)22/h1-8,23-24H", "smiles": "OC1(C(=O)c2c(cccc2)C1=O)C1(O)C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3233004, "pref_name": "2-METHYL-4,5-DIPHENYLTHIAZOLE", "inchikey": "ZFYWCVZNRMSXBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NS/c1-12-17-15(13-8-4-2-5-9-13)16(18-12)14-10-6-3-7-11-14/h2-11H,1H3", "smiles": "Cc1nc(c(s1)c1ccccc1)c1ccccc1"}, {"compound_id": 3458731, "pref_name": "1,4-BIS(3-ACETYLPHENYL)PIPERAZINE-2,5-DIONE", "inchikey": "PGPXBNYOLVPZKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O4/c1-13(23)15-5-3-7-17(9-15)21-11-20(26)22(12-19(21)25)18-8-4-6-16(10-18)14(2)24/h3-10H,11-12H2,1-2H3", "smiles": "CC(=O)c1cccc(c1)N2CC(=O)N(CC2=O)c3cccc(c3)C(=O)C"}, {"compound_id": 3441340, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-METHYL-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "XCCHHSFMRHRBFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClN4O3/c1-7-15-16-9(20-7)6-19-8-5-14-17(12(2,3)4)11(18)10(8)13/h5H,6H2,1-4H3", "smiles": "Cc1oc(COC2=C(Cl)C(=O)N(N=C2)C(C)(C)C)nn1"}, {"compound_id": 3238603, "pref_name": "PROPYLHEPT-3-EN-2-OL", "inchikey": "QPGJFUFFQCNPOR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O/c1-3-5-7-9-10(11)8-6-4-2/h7,9-11H,3-6,8H2,1-2H3", "smiles": "OC(C=CCCC)CCCC"}, {"compound_id": 3209337, "pref_name": "5,5'-(TETRAMETHYLENEDITHIO)DI-1,3,4-THIADIAZOLE-2-THIOL", "inchikey": "HZYLUFQBDSTRLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4S6/c13-5-9-11-7(17-5)15-3-1-2-4-16-8-12-10-6(14)18-8/h1-4H2,(H,9,13)(H,10,14)", "smiles": "S=c1[nH]nc(SCCCCSc2n[nH]c(=S)s2)s1"}, {"compound_id": 3457896, "pref_name": "(E)-N-(3-(2-OXOPYRROLIDIN-1-YL)PROPYL)-3-(3,4,5-TRIMETHOXYPHENYL)ACRYLAMIDE", "inchikey": "LTWPQGUPZXPOOF-BQYQJAHWSA-N", "inchi": "InChI=1S/C19H26N2O5/c1-24-15-12-14(13-16(25-2)19(15)26-3)7-8-17(22)20-9-5-11-21-10-4-6-18(21)23/h7-8,12-13H,4-6,9-11H2,1-3H3,(H,20,22)/b8-7+", "smiles": "COc1cc(\\C=C\\C(=O)NCCCN2CCCC2=O)cc(OC)c1OC"}, {"compound_id": 3437879, "pref_name": "6-(2-BROMOBENZYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "CXLFMWDRLXIPIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11BrN4O/c17-13-5-2-1-4-11(13)9-22-15-7-3-6-14-12(15)8-18-16-19-10-20-21(14)16/h1-8,10H,9H2", "smiles": "Brc1ccccc1COc2cccc3c2cnc4ncnn34"}, {"compound_id": 3458299, "pref_name": "N-(7-CHLOROQUINOLIN-4-YL)-4-(4-((4-NITROPHENYL)AMINO)-6-(P-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL)PIPERAZINE-1-CARBOTHIOAMIDE", "inchikey": "XEQDIYFISIVSCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H27ClN10O2S/c1-19-2-5-21(6-3-19)33-27-36-28(34-22-7-9-23(10-8-22)41(42)43)38-29(37-27)39-14-16-40(17-15-39)30(44)35-25-12-13-32-26-18-20(31)4-11-24(25)26/h2-13,18H,14-17H2,1H3,(H,32,35,44)(H2,33,34,36,37,38)", "smiles": "Cc1ccc(Nc2nc(Nc3ccc(cc3)[N+](=O)[O-])nc(n2)N4CCN(CC4)C(=S)Nc5ccnc6cc(Cl)ccc56)cc1"}, {"compound_id": 3198387, "pref_name": "BENZONITRILE, 3-NITRO-", "inchikey": "RUSAWEHOGCWOPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H", "smiles": "[O-][N+](=O)c1cc(ccc1)C#N"}, {"compound_id": 3439566, "pref_name": "6-BROMO-3-(4-(4-CHLOROBENZYLIDENEAMINO)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "RNGYOACRMRUALP-JOXMEQDKSA-N", "inchi": "InChI=1S/C34H22BrCl3N4O/c35-23-10-17-31-27(19-23)34(43)42(26-15-13-25(14-16-26)39-20-21-8-11-24(36)12-9-21)32(40-31)18-22-4-1-2-7-30(22)41-33-28(37)5-3-6-29(33)38/h1-17,19-20,41H,18H2/b39-20+", "smiles": "Clc1ccc(\\C=N\\c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)cc1"}, {"compound_id": 3244347, "pref_name": "6,10-DIMETHYLUNDECA-3,9-DIEN-2-ONE", "inchikey": "SLMWIBBJFMTGLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,10,12H,5,8-9H2,1-4H3", "smiles": "O=C(C=CCC(C)CCC=C(C)C)C"}, {"compound_id": 3433743, "pref_name": "2-DODECANONE", "inchikey": "LSKONYYRONEBKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3", "smiles": "CCCCCCCCCCC(=O)C"}, {"compound_id": 3434877, "pref_name": "3-EXO-ACETOXY-1,8-CINEOLE", "inchikey": "LUYHJKNQBUWCNY-JFGNBEQYSA-N", "inchi": "InChI=1S/C12H20O3/c1-8(13)14-10-7-12(4)6-5-9(10)11(2,3)15-12/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m1/s1", "smiles": "CC(=O)O[C@H]1C[C@@]2(C)CC[C@H]1C(C)(C)O2"}, {"compound_id": 3213244, "pref_name": "3,7,12-TRIHYDROXYCOPROSTANIC ACID", "inchikey": "JIFNDZCDNLFAKC-YAODFNMUSA-N", "inchi": "InChI=1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/t17-,18-,19-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@]4(C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(O)=O"}, {"compound_id": 3431699, "pref_name": "6-(5-METHYL-1H-PYRAZOL-4-YL)-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "BAGPVKSOPBQXMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N7/c1-8-10(4-18-19-8)11-7-20-12(9-2-16-17-3-9)5-15-13(20)6-14-11/h2-7H,1H3,(H,16,17)(H,18,19)", "smiles": "Cc1[nH]ncc1c2cn3c(cnc3cn2)c4cn[nH]c4"}, {"compound_id": 3224087, "pref_name": "6-PROPYL-2-THIOURACIL", "inchikey": "KNAHARQHSZJURB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)", "smiles": "CCCc1cc(nc(n1)S)O"}, {"compound_id": 2127187, "pref_name": "LEVOCETIRIZINE", "inchikey": "ZKLPARSLTMPFCP-OAQYLSRUSA-N", "inchi": "InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1", "smiles": "O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1"}, {"compound_id": 2126670, "pref_name": "EXATECAN MESYLATE", "inchikey": "FXQZOHBMBQTBMJ-MWPGLPCQSA-N", "inchi": "InChI=1S/C24H22FN3O4.CH4O3S.2H2O/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19;1-5(2,3)4;;/h6-7,16,31H,3-5,8-9,26H2,1-2H3;1H3,(H,2,3,4);2*1H2/t16-,24-;;;/m0.../s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.CS(=O)(=O)O.O.O"}, {"compound_id": 3444634, "pref_name": "9,9'-(1,3-PHENYLENE)BIS(10-(3-METHOXYPHENYL)-3,3,6,6-TETRAMETHYL-3,4,6,7-TETRAHYDROACRIDINE-1,8(2H,5H,9H,10H)-DIONE)", "inchikey": "VMVSESWUYPKAHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H60N2O6/c1-51(2)23-37-47(41(57)27-51)45(48-38(24-52(3,4)28-42(48)58)55(37)33-16-12-18-35(21-33)61-9)31-14-11-15-32(20-31)46-49-39(25-53(5,6)29-43(49)59)56(34-17-13-19-36(22-34)62-10)40-26-54(7,8)30-44(60)50(40)46/h11-22,45-46H,23-30H2,1-10H3", "smiles": "COc1cccc(c1)N2C3=C(C(C4=C2CC(C)(C)CC4=O)c5cccc(c5)C6C7=C(CC(C)(C)CC7=O)N(C8=C6C(=O)CC(C)(C)C8)c9cccc(OC)c9)C(=O)CC(C)(C)C3"}, {"compound_id": 3261086, "pref_name": "C8 ALKYL POLYGLYCOSIDE, BRANCHED B", "inchikey": "UZTJHMFXKSHSMS-GMDXDWKASA-N", "inchi": "InChI=1S/C14H28O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h9-18H,3-8H2,1-2H3/t9-,10+,11+,12-,13+,14+/m0/s1", "smiles": "O([C@H](CCCCC)CC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO"}, {"compound_id": 3223151, "pref_name": "4-METHYLSTYRENE", "inchikey": "JLBJTVDPSNHSKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3", "smiles": "Cc1ccc(C=C)cc1"}, {"compound_id": 3428164, "pref_name": "2-(5-CHLOROPYRIDIN-3-YLOXY)-N,N-DIMETHYLETHANAMINE ", "inchikey": "YSNAEMBEDSWMSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13ClN2O/c1-12(2)3-4-13-9-5-8(10)6-11-7-9/h5-7H,3-4H2,1-2H3", "smiles": "CN(C)CCOc1cncc(Cl)c1"}, {"compound_id": 3426652, "pref_name": "HARMAN", "inchikey": "PSFDQSOCUJVVGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3", "smiles": "Cc1nccc2c3ccccc3[nH]c12"}, {"compound_id": 3247302, "pref_name": "BENZENAMINE, N-ETHYL-N-(2-METHOXYETHYL)-3-METHYL-4-NITROSO-", "inchikey": "SYVTVOOPVKBARJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O2/c1-4-14(7-8-16-3)11-5-6-12(13-15)10(2)9-11/h5-6,9H,4,7-8H2,1-3H3", "smiles": "CCN(CCOC)c1cc(C)c(cc1)N=O"}, {"compound_id": 3430210, "pref_name": "N-(4-BUTYLPHENYL)-2-(2-(3-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "OLDISENTVWEDLV-LVWGJNHUSA-N", "inchi": "InChI=1S/C22H24FN3OS/c1-3-4-6-16-9-11-18(12-10-16)24-21(27)14-20-15-28-22(26(20)2)25-19-8-5-7-17(23)13-19/h5,7-13,15H,3-4,6,14H2,1-2H3,(H,24,27)/b25-22-", "smiles": "CCCCc1ccc(NC(=O)CC2=CS\\C(=N/c3cccc(F)c3)\\N2C)cc1"}, {"compound_id": 3227479, "pref_name": "BUTYL 2-PYRIDYL ETHER", "inchikey": "OFLSKXBALZCMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-2-3-8-11-9-6-4-5-7-10-9/h4-7H,2-3,8H2,1H3", "smiles": "CCCCOc1ccccn1"}, {"compound_id": 3229385, "pref_name": "N-METHYLNEODECANAMIDE", "inchikey": "GELCOLZWXWHMIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23NO/c1-5-8-11(7-3,9-6-2)10(13)12-4/h5-9H2,1-4H3,(H,12,13)", "smiles": "CCCC(CC)(CCC)C(=O)NC"}, {"compound_id": 3260655, "pref_name": "2,4,4-TRIMETHYLPENTAN-2-YL 2-ETHYLHEXANEPEROXOATE", "inchikey": "RFLMOBVJXKBPQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O3/c1-8-10-11-13(9-2)14(17)18-19-16(6,7)12-15(3,4)5/h13H,8-12H2,1-7H3", "smiles": "CCCCC(CC)C(=O)OOC(C)(C)CC(C)(C)C"}, {"compound_id": 3236527, "pref_name": "4H-PYRAN-4-ONE, 3-HYDROXY-", "inchikey": "VEYIMQVTPXPUHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H", "smiles": "Oc1coccc1=O"}, {"compound_id": 3238957, "pref_name": "2-DECENENITRILE", "inchikey": "ILRJSGCEAPKUQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17N/c1-2-3-4-5-6-7-8-9-10-11/h8-9H,2-7H2,1H3/b9-8-", "smiles": "CCCCCCC/C=CC#N"}, {"compound_id": 3237751, "pref_name": "1,1-DIETHOXYDECANE", "inchikey": "GDDPLWAEEWIQKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O2/c1-4-7-8-9-10-11-12-13-14(15-5-2)16-6-3/h14H,4-13H2,1-3H3", "smiles": "CCCCCCCCCC(OCC)OCC"}, {"compound_id": 3256040, "pref_name": "NEOMYCIN B, SULFATE (1:3) (SALT)", "inchikey": "KWBUARAINLGYMG-JGMIRXPNSA-N", "inchi": 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"InChI=1S/C15H29NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-14H2,1H3", "smiles": "CCCCCCCCCC(=O)N1CCCCC1"}, {"compound_id": 3224404, "pref_name": "6A-FLUORO-17,21-DIHYDROXY-16A-METHYLPREGNA-4,9(11)-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "YOLRNVJDBSRWRR-MQANLOPGSA-N", "inchi": "InChI=1/C24H31FO5/c1-13-9-18-16-11-20(25)19-10-15(27)5-7-22(19,3)17(16)6-8-23(18,4)24(13,29)21(28)12-30-14(2)26/h6,10,13,16,18,20,29H,5,7-9,11-12H2,1-4H3", "smiles": "O=C(OCC(=O)C1(O)C(C)CC2C3C(=CCC21C)C4(C(=CC(=O)CC4)C(F)C3)C)C"}, {"compound_id": 2323986, "pref_name": "METHANESULFONYL FLUORIDE", "inchikey": "KNWQLFOXPQZGPX-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3FO2S/c1-5(2,3)4/h1H3", "smiles": "CS(=O)(=O)F"}, {"compound_id": 3228649, "pref_name": "1,4-DIOXASPIRO(4.5)DECANE", "inchikey": "GZGPRZYZKBQPBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-2-4-8(5-3-1)9-6-7-10-8/h1-7H2", "smiles": "C1COC2(CCCCC2)O1"}, {"compound_id": 3230114, "pref_name": "3,3-DIMETHYLBUTYNE", "inchikey": "PPWNCLVNXGCGAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3", "smiles": "CC(C)(C)C#C"}, {"compound_id": 3207186, "pref_name": "DIMETHYL ((3-((2-METHYL-1-OXOALLYL)AMINO)PHENYL)SULPHONYL)PHOSPHORAMIDATE", "inchikey": "VGQJNYUIUBRKHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N2O6PS/c1-9(2)12(15)13-10-6-5-7-11(8-10)22(17,18)14-21(16,19-3)20-4/h5-8H,1H2,2-4H3,(H,13,15)(H,14,16)", "smiles": "COP(=O)(NS(=O)(=O)c1cccc(NC(=O)C(=C)C)c1)OC"}, {"compound_id": 3195539, "pref_name": "1,3-CYCLOHEXANEDIONE, 2-[(4-CHLORO-2-NITROPHENYL)AZO]-5,5-DIMETHYL-", "inchikey": "YQEWWWGIXNSFGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN3O4/c1-14(2)6-11(19)13(12(20)7-14)17-16-9-4-3-8(15)5-10(9)18(21)22/h3-5,13H,6-7H2,1-2H3/b17-16+", "smiles": "CC1(C)CC(=O)C(N=Nc2c(cc(Cl)cc2)[N+](=O)[O-])C(=O)C1"}, {"compound_id": 3230000, "pref_name": "4-AMINO-3-FLUOROBENZOIC ACID", "inchikey": "JSKXHTHMCCDEGD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)", "smiles": "O=C(O)C1=CC=C(N)C(F)=C1"}, {"compound_id": 3227639, "pref_name": "2-\u200b[2-\u200b[1-\u200b[[(2,\u200b3-\u200bDIHYDRO-\u200b2-\u200bOXO-\u200b1H-\u200bBENZIMIDAZOL-\u200b5-\u200bYL)\u200bAMINO]\u200bCARBONYL]\u200b-\u200b2-\u200bOXOPROPYL]\u200bDIAZENYL]\u200b-BENZOIC ACID", "inchikey": "YMFWVWDPPIWORA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N5O5/c1-9(24)15(23-22-12-5-3-2-4-11(12)17(26)27)16(25)19-10-6-7-13-14(8-10)21-18(28)20-13/h2-8,15H,1H3,(H,19,25)(H,26,27)(H2,20,21,28)", "smiles": "CC(=O)C(N=Nc1ccccc1C(O)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1"}, {"compound_id": 3196977, "pref_name": "3-METHYLPENT-1-EN-3-OL", "inchikey": "HFYAEUXHCMTPOL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3", "smiles": "OC(C=C)(C)CC"}, {"compound_id": 3247210, "pref_name": "C14 ALKYLAMINO[ETHYL] SULFOSUCCINATE", "inchikey": "HRIODLUEXFBFDY-UHFFFAOYSA-N", "inchi": 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"AZTREONAM LYSINE", "inchikey": "KPPBAEVZLDHCOK-JHBYREIPSA-N", "inchi": "InChI=1S/C13H17N5O8S2.C6H14N2O2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22;7-4-2-1-3-5(8)6(9)10/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25);5H,1-4,7-8H2,(H,9,10)/b17-8-;/t5-,7-;5-/m00/s1", "smiles": "C[C@H]1[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.NCCCC[C@H](N)C(=O)O"}, {"compound_id": 3451640, "pref_name": "(S)-2-((2S,3S,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)-3-(3-METHOXYPHENYL)THIAZOLIDIN-4-ONE", "inchikey": "YHUUAZVRHYXOKJ-IKSZGEOFSA-N", "inchi": "InChI=1S/C15H19NO6S/c1-21-9-4-2-3-8(5-9)16-11(18)7-23-15(16)14-13(20)12(19)10(6-17)22-14/h2-5,10,12-15,17,19-20H,6-7H2,1H3/t10-,12-,13+,14+,15+/m1/s1", "smiles": "COc1cccc(c1)N2[C@@H](SCC2=O)[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O"}, {"compound_id": 3223315, "pref_name": "N-BUTYL-D-GLUCONAMIDE", "inchikey": "CRYAIAMXDBHCTJ-LURQLKTLSA-N", "inchi": "InChI=1/C10H21NO6/c1-2-3-4-11-10(17)9(16)8(15)7(14)6(13)5-12/h6-9,12-16H,2-5H2,1H3,(H,11,17)", "smiles": "O=C(NCCCC)C(O)C(O)C(O)C(O)CO"}, {"compound_id": 3257772, "pref_name": "1,1,1,3,3,3-HEXAFLUORO-2-METHYLPROPAN-2-OL", "inchikey": "FQDXJYBXPOMIBX-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4F6O/c1-2(11,3(5,6)7)4(8,9)10/h11H,1H3", "smiles": "FC(F)(F)C(O)(C)C(F)(F)F"}, {"compound_id": 3435662, "pref_name": "7-(4-BROMOPHENYL)-9,10-DIHYDRO-7H,11HBENZOPYRANO[3,2-C]CHROMENE-6,8-DIONE", "inchikey": "HPLWAHWEVNRTDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15BrO4/c23-13-10-8-12(9-11-13)18-19-15(24)5-3-7-17(19)26-21-14-4-1-2-6-16(14)27-22(25)20(18)21/h1-2,4,6,8-11,18H,3,5,7H2", "smiles": "Brc1ccc(cc1)C2C3=C(CCCC3=O)OC4=C2C(=O)Oc5ccccc45"}, {"compound_id": 3440892, "pref_name": "N-(2,5-DIFLUOROPHENYL)-5-METHOXY-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "QARWQBMAVPKNGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F2N5O3S/c1-22-10-4-5-19-11(15-10)16-12(17-19)23(20,21)18-9-6-7(13)2-3-8(9)14/h2-6,18H,1H3", "smiles": "COc1ccn2nc(nc2n1)S(=O)(=O)Nc3cc(F)ccc3F"}, {"compound_id": 3236266, "pref_name": "2,3-DIETHYLPYRAZINE", "inchikey": "GZXXANJCCWGCSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-3-7-8(4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3", "smiles": "CCc1nccnc1CC"}, {"compound_id": 3224368, "pref_name": "NITROBLUE TETRAZOLIUM DICHLORIDE", "inchikey": "FSVCQIDHPKZJSO-UHFFFAOYSA-L", "inchi": "InChI=1S/C40H30N10O6/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54/h3-26H,1-2H3/q+2", "smiles": "[Cl-].[Cl-].COc1cc(ccc1[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1)c1ccc(c(OC)c1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1"}, {"compound_id": 3439385, "pref_name": "3-((4-METHYLPIPERAZIN-1-YL)METHYL)-5,5-DIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": 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"3-HYDROXYDODECANOIC ACID", "inchikey": "MUCMKTPAZLSKTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)", "smiles": "CCCCCCCCCC(O)CC(O)=O"}, {"compound_id": 2124621, "pref_name": "METHENAMINE HIPPURATE", "inchikey": "ROAIXOJGRFKICW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3.C6H12N4/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5H,6H2,(H,10,13)(H,11,12);1-6H2", "smiles": "C1N2CN3CN1CN(C2)C3.O=C(O)CNC(=O)c1ccccc1"}, {"compound_id": 3210984, "pref_name": "(R*,R*)-5,5'-BIS(\u00df-D-GLUCOPYRANOSYLOXY)-9,9',10,10'-TETRAHYDRO-4,4'-DIHYDROXY-10,10'-DIOXO[9,9'-BIANTHRACENE]-2,2'-DICARBOXYLIC ACID, CALCIUM SALT", "inchikey": "IPQVTOJGNYVQEO-ZCTYQUFCSA-N", "inchi": "InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25+,26?,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1", "smiles": "[Ca++].OC[C@H]1O[C@@H](Oc2cccc3[C@H](C4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C([O-])=O)c8cc(cc(O)c8C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3455853, "pref_name": "(E)-2-(METHOXYIMINO)-2-(2-((6-METHOXYPYRIDIN-2-YLOXY)METHYL)PHENYL)-N-METHYLACETAMIDE", "inchikey": "UTFPVCDHWPNYQE-CAPFRKAQSA-N", "inchi": "InChI=1S/C17H19N3O4/c1-18-17(21)16(20-23-3)13-8-5-4-7-12(13)11-24-15-10-6-9-14(19-15)22-2/h4-10H,11H2,1-3H3,(H,18,21)/b20-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cccc(OC)n2"}, {"compound_id": 3447167, "pref_name": "RS-TRANS-4-CHLORO-N-(4-CHLOROBENZYL)-N-OCTYLPENT-2-ENAMIDE ", "inchikey": "INJFYHGVVSWPSM-NTEUORMPSA-N", "inchi": "InChI=1S/C20H29Cl2NO/c1-3-4-5-6-7-8-15-23(20(24)14-9-17(2)21)16-18-10-12-19(22)13-11-18/h9-14,17H,3-8,15-16H2,1-2H3/b14-9+", "smiles": "CCCCCCCCN(Cc1ccc(Cl)cc1)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3245184, "pref_name": "DIETHYL DODECANEDIOATE", "inchikey": "AFYNPRWLOKYLDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3", "smiles": "CCOC(=O)CCCCCCCCCCC(=O)OCC"}, {"compound_id": 3207930, "pref_name": "BUTYL 2-OXOCYCLOHEXANEPROPIONATE", "inchikey": "AISJENNWEMLKIH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O3/c1-2-3-10-16-13(15)9-8-11-6-4-5-7-12(11)14/h11H,2-10H2,1H3", "smiles": "O=C(OCCCC)CCC1C(=O)CCCC1"}, {"compound_id": 3227196, "pref_name": "HEPTANE, 2,6-DIMETHYL-", "inchikey": "KBPCCVWUMVGXGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20/c1-8(2)6-5-7-9(3)4/h8-9H,5-7H2,1-4H3", "smiles": "CC(C)CCCC(C)C"}, {"compound_id": 3216131, "pref_name": "ERGOVALINE", "inchikey": "BGHDUTQZGWOQIA-VQSKNWBGSA-N", "inchi": "InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1", "smiles": "CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O"}, {"compound_id": 2124138, "pref_name": "GUANABENZ ACETATE", "inchikey": "MCSPBPXATWBACD-GAYQJXMFSA-N", "inchi": "InChI=1S/C8H8Cl2N4.C2H4O2/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12;1-2(3)4/h1-4H,(H4,11,12,14);1H3,(H,3,4)/b13-4+;", "smiles": "CC(=O)O.N=C(N)N/N=C/c1c(Cl)cccc1Cl"}, {"compound_id": 3428591, "pref_name": "3-(4-HYDROXY-2-METHYL-PHENYL)-2-(4-HYDROXY-PHENYL)-PROPIONITRILE ", "inchikey": "NJFCQEZGMMGGKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c1-11-8-16(19)7-4-13(11)9-14(10-17)12-2-5-15(18)6-3-12/h2-8,14,18-19H,9H2,1H3", "smiles": "Cc1cc(O)ccc1CC(C#N)c2ccc(O)cc2"}, {"compound_id": 3442092, "pref_name": "DEOXAPHOMIN", "inchikey": "GPCJCBIEJCXNKC-TYHYBEHESA-N", "inchi": "InChI=1S/C29H37NO4/c1-18-9-7-13-22(31)15-16-25(32)29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1", "smiles": "C[C@@H]1CCC[C@@H](O)\\C=C\\C(=O)[C@]23[C@@H](\\C=C\\C1)[C@H](O)C(=C)[C@@H](C)[C@H]2[C@H](Cc4ccccc4)NC3=O"}, {"compound_id": 3437573, "pref_name": "5-((4-(DIMETHYLAMINO)PHENYLAMINO)(HEPTAN-2-YL(4-ISOBUTOXYBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "NBYDAJFVSYGLLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H47N3O5/c1-9-10-11-12-24(4)36(21-25-13-19-28(20-14-25)39-22-23(2)3)30(29-31(37)40-33(5,6)41-32(29)38)34-26-15-17-27(18-16-26)35(7)8/h13-20,23-24,34H,9-12,21-22H2,1-8H3", "smiles": "CCCCCC(C)N(Cc1ccc(OCC(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3)N(C)C"}, {"compound_id": 3452805, "pref_name": "(E)-2,6-DI-TERT-BUTYL-4-(1-(4-(METHYLSULFONYL)PHENYL)-1-PHENYLBUT-1-EN-2-YL)PHENOL", "inchikey": "ORVVNHIPTUAERZ-FVDSYPCUSA-N", "inchi": "InChI=1S/C31H38O3S/c1-9-25(23-19-26(30(2,3)4)29(32)27(20-23)31(5,6)7)28(21-13-11-10-12-14-21)22-15-17-24(18-16-22)35(8,33)34/h10-20,32H,9H2,1-8H3/b28-25-", "smiles": "CC\\C(=C(/c1ccccc1)\\c2ccc(cc2)S(=O)(=O)C)\\c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3238054, "pref_name": "SODIUM 5-HYDROXY-6-[(2-HYDROXY-5-NITROPHENYL)AZO]NAPHTHALENE-1-SULPHONATE", "inchikey": "LAGJIJRTUQNSQB-UHFFFAOYSA-M", "inchi": "InChI=1/C16H11N3O7S.Na/c20-14-7-4-9(19(22)23)8-13(14)18-17-12-6-5-10-11(16(12)21)2-1-3-15(10)27(24,25)26;/h1-8,20-21H,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C1=CC=C(O)C(N=NC2=CC=C3C(C=CC=C3S(=O)(=O)[O-])=C2O)=C1"}, {"compound_id": 2324377, "pref_name": "LANDIOLOL", "inchikey": "WMDSZGFJQKSLLH-RBBKRZOGSA-N", "inchi": "InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1", "smiles": "CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1"}, {"compound_id": 3456271, "pref_name": "O,O-BIS(3,7-DIMETHYLOCT-6-ENYL)PHENYLPHOSPHONOTHIOATE", "inchikey": "KUISQCMJOPRQEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H43O2PS/c1-22(2)12-10-14-24(5)18-20-27-29(30,26-16-8-7-9-17-26)28-21-19-25(6)15-11-13-23(3)4/h7-9,12-13,16-17,24-25H,10-11,14-15,18-21H2,1-6H3", "smiles": "CC(CCOP(=S)(OCCC(C)CCC=C(C)C)c1ccccc1)CCC=C(C)C"}, {"compound_id": 3216470, "pref_name": "2,2'-(METHYLIMINO)BISETHYL BIS(PHENYLCARBAMATE)", "inchikey": "QAELNKAIYQBRDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H23N3O4/c1-22(12-14-25-18(23)20-16-8-4-2-5-9-16)13-15-26-19(24)21-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,20,23)(H,21,24)", "smiles": "O=C(OCCN(C)CCOC(=O)NC=1C=CC=CC1)NC=2C=CC=CC2"}, {"compound_id": 3258847, "pref_name": "(6Z,9Z)-N,N-BIS(2-HYDROXYETHYL)OCTADECA-6,9-DIEN-1-AMIDE", "inchikey": "XKYJMQUEXANIKY-UTJQPWESSA-N", "inchi": "InChI=1/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h9-10,12-13,24-25H,2-8,11,14-21H2,1H3", "smiles": "O=C(N(CCO)CCO)CCCCC=CCC=CCCCCCCCC"}, {"compound_id": 3232330, "pref_name": "[1R-(1A,3\u00df,4\u00df,6A)]-4,7,7-TRIMETHYLBICYCLO[4.1.0]HEPTAN-3-OL", "inchikey": "WHXOMZVLSNHION-XAVMHZPKSA-N", "inchi": "InChI=1S/C10H18O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H](C[C@@H]1O)C2(C)C"}, {"compound_id": 3252798, "pref_name": "N-[4-[2-[[(2R)-2-HYDROXY-2-PYRIDIN-3-YLETHYL]AMINO]ETHYL]PHENYL]-4-[5-[4-(TRIFLUOROMETHYL)PHENYL]-3H-PYRROL-2-YL]BENZENESULFONAMIDE", "inchikey": "ODRPZOGBOVWNQM-HKBQPEDESA-N", "inchi": 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"1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(2-BROMOPHENYL)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "WAUHOUCKPDOBIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19BrN2OS/c1-13-12-24(19(25)18(13)14-8-4-5-9-15(14)22)21(2,3)20-23-16-10-6-7-11-17(16)26-20/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccccc4Br"}, {"compound_id": 3431022, "pref_name": "AJUGARIN I", "inchikey": "RNYBNBANBCQZON-PGQNDPHJSA-N", "inchi": "InChI=1S/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3/t15-,19-,20+,22+,23+,24+/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CCC[C@]23CO3)[C@@]1(C)CCC4=CC(=O)OC4"}, {"compound_id": 3212618, "pref_name": "4-METHYLPENTAN-1-OL", "inchikey": "PCWGTDULNUVNBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3", "smiles": "CC(C)CCCO"}, {"compound_id": 3239023, "pref_name": "SORBITAN, TRIS(12-HYDROXYOCTADECANOATE)", "inchikey": "NVIBSPDSEWSWGY-RWWAATTFSA-N", "inchi": "InChI=1S/C60H114O11/c1-4-7-10-31-40-51(62)43-34-25-19-13-16-22-28-37-46-56(65)69-54(49-61)59-60(71-58(67)48-39-30-24-18-15-21-27-36-45-53(64)42-33-12-9-6-3)55(50-68-59)70-57(66)47-38-29-23-17-14-20-26-35-44-52(63)41-32-11-8-5-2/h51-55,59-64H,4-50H2,1-3H3/t51-,52+,53-,54-,55+,59-,60-/m1/s1", "smiles": "CCCCCCC(O)CCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](OC(=O)CCCCCCCCCCC(O)CCCCCC)[C@H]1OC(=O)CCCCCCCCCCC(O)CCCCCC"}, {"compound_id": 3456648, "pref_name": "(E/Z)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(FURAN-2-YL)METHANONE O-METHYL OXIME", "inchikey": "HDVZSBQIIOBJSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO3/c1-15-10-11-16(2)20(13-15)25-14-17-7-4-5-8-18(17)21(22-23-3)19-9-6-12-24-19/h4-13H,14H2,1-3H3", "smiles": "CO\\N=C(\\c1occc1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3200168, "pref_name": "(TETRABROMO-1,4-PHENYLENE)BISMETHYLENE DIACRYLATE", "inchikey": "OAQSIWNVYHCDOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Br4O4/c1-3-9(19)21-5-7-11(15)13(17)8(14(18)12(7)16)6-22-10(20)4-2/h3-4H,1-2,5-6H2", "smiles": "Brc1c(Br)c(COC(=O)C=C)c(Br)c(Br)c1COC(=O)C=C"}, {"compound_id": 3216983, "pref_name": "[R-(R*,R*)-?-[1-(METHYLAMINO)ETHYL]BENZYL ALCOHOL HYDROCHLORIDE", "inchikey": "KWGRBVOPPLSCSI-SCZZXKLOSA-N", "inchi": "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m1/s1", "smiles": "[Cl-].CN[C@H](C)[C@H](O)c1ccccc1.[H+]"}, {"compound_id": 3213613, "pref_name": "3-(2,3-DIHYDROXYPROPOXY)-2-HYDROXYPROPYL STEARATE", "inchikey": "DUUKZBGYNMHUHO-UHFFFAOYSA-N", "inchi": "InChI=1/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h22-23,25-27H,2-21H2,1H3", "smiles": "O=C(OCC(O)COCC(O)CO)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3196784, "pref_name": "2-METHYLBUTANE", "inchikey": "QWTDNUCVQCZILF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3", "smiles": "CCC(C)C"}, {"compound_id": 3432277, "pref_name": "SID49642541 ", "inchikey": "LGZUCKXVPQKYAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O4S/c1-23-12-9-7-11(8-10-12)17-20-21-18(26-17)19-16(22)15-13(24-2)5-4-6-14(15)25-3/h4-10H,1-3H3,(H,19,21,22)", "smiles": "COc1ccc(cc1)c2nnc(NC(=O)c3c(OC)cccc3OC)s2"}, {"compound_id": 3442600, "pref_name": "4-ETHYL-5,5-DIPHENYL-4,5-DIHYDRO-2,2'-BIFURAN-3-CARBONITRILE", "inchikey": "TVMJPBOOANIEDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO2/c1-2-20-19(16-24)22(21-14-9-15-25-21)26-23(20,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-15,20H,2H2,1H3", "smiles": "CCC1C(=C(OC1(c2ccccc2)c3ccccc3)c4occc4)C#N"}, {"compound_id": 3253107, "pref_name": "RILOZARONE", "inchikey": "FXUPBFVDIVRFCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H36BrClN2O2/c1-3-5-18-35(19-6-4-2)20-12-22-38-28-17-16-25(23-26(28)34)32(37)31-29(24-13-8-7-9-14-24)30(33)27-15-10-11-21-36(27)31/h7-11,13-17,21,23H,3-6,12,18-20,22H2,1-2H3", "smiles": "CCCCN(CCCC)CCCOc1ccc(cc1Cl)C(=O)c2n3ccccc3c(Br)c2c4ccccc4"}, {"compound_id": 3196945, "pref_name": "N,N'-(METHYLENEDI-4,1-PHENYLENE)BIS(STEARAMIDE)", "inchikey": "ALQJVDUHVONSKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C49H82N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(52)50-46-39-35-44(36-40-46)43-45-37-41-47(42-38-45)51-49(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43H2,1-2H3,(H,50,52)(H,51,53)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCCCCCCCCCCCCCCCC)cc2)cc1"}, {"compound_id": 3459712, "pref_name": "N'-(PYRIDIN-4-YLMETHYLENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "GQFYNALHLSPEMR-BRJLIKDPSA-N", "inchi": "InChI=1S/C19H14F3N5O/c20-19(21,22)14-3-1-4-15(11-14)26-17-16(5-2-8-24-17)18(28)27-25-12-13-6-9-23-10-7-13/h1-12H,(H,24,26)(H,27,28)/b25-12+", "smiles": "FC(F)(F)c1cccc(Nc2ncccc2C(=O)N\\N=C\\c3ccncc3)c1"}, {"compound_id": 3226877, "pref_name": "O-METHYLPSYCHOTRINE", "inchikey": "FBRKYRSUSJWLHH-HMHJJOSWSA-N", "inchi": "InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3/t18-,21-,25-/m0/s1", "smiles": "CC[C@H]1CN2CCc3c(cc(OC)c(OC)c3)[C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(OC)c2"}, {"compound_id": 3197477, "pref_name": "1-PROPYL-3-(P-TOLYLSULPHONYL)UREA", "inchikey": "QSLBKVNCTRJJNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O3S/c1-3-8-12-11(14)13-17(15,16)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H2,12,13,14)", "smiles": "CCCNC(=O)NS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3204203, "pref_name": "[2-[(2-HYDROXYETHYL)[2-(STEAROYLOXY)ETHYL]AMINO]ETHYL]METHYLBIS[2-(STEAROYLOXY)ETHYL]AMMONIUM HYDROGEN SULPHATE", "inchikey": "DOJWOWQGBVGEHX-UHFFFAOYSA-L", "inchi": "InChI=1/C65H129N2O7.H2O4S/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-63(69)72-60-55-66(54-59-68)53-56-67(4,57-61-73-64(70)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)58-62-74-65(71)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;1-5(2,3)4/h68H,5-62H2,1-4H3;(H2,1,2,3,4)/q+1;/p-2", "smiles": "O=C(OCCN(CCO)CC[N+](C)(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-]"}, {"compound_id": 3194917, "pref_name": "1,2-ETHANEDIAMINE, N-(2-METHYLPROPYL)-", "inchikey": "RJCXIVJEQLXULD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H16N2/c1-6(2)5-8-4-3-7/h6,8H,3-5,7H2,1-2H3", "smiles": "CC(C)CNCCN"}, {"compound_id": 3444628, "pref_name": "9,9'-(1,3-PHENYLENE)BIS(10-(3-METHOXYPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8(2H,5H,9H,10H)-DIONE)", "inchikey": "SIUSKEQBRRVAIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H44N2O6/c1-53-31-14-4-12-29(25-31)47-33-16-6-20-37(49)43(33)41(44-34(47)17-7-21-38(44)50)27-10-3-11-28(24-27)42-45-35(18-8-22-39(45)51)48(30-13-5-15-32(26-30)54-2)36-19-9-23-40(52)46(36)42/h3-5,10-15,24-26,41-42H,6-9,16-23H2,1-2H3", "smiles": "COc1cccc(c1)N2C3=C(C(C4=C2CCCC4=O)c5cccc(c5)C6C7=C(CCCC7=O)N(C8=C6C(=O)CCC8)c9cccc(OC)c9)C(=O)CCC3"}, {"compound_id": 3439878, "pref_name": "4-(4-CHLOROPHENYL)-3-METHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE-6-THIOL", "inchikey": "NAXLUOZJKQWLRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13ClN4S/c1-11-15-16(12-7-9-13(19)10-8-12)20-18(24)21-17(15)23(22-11)14-5-3-2-4-6-14/h2-10H,1H3,(H,20,21,24)", "smiles": "Cc1nn(c2ccccc2)c3nc(S)nc(c4ccc(Cl)cc4)c13"}, {"compound_id": 3212318, "pref_name": "2-PROPENOIC ACID, 2-METHYL-2-[[(1-OXO-2-PROPENYL)OXY]METHYL]-1,3-PROPANEDIYL ESTER", "inchikey": "HSZUHSXXAOWGQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O6/c1-5-11(15)18-8-14(4,9-19-12(16)6-2)10-20-13(17)7-3/h5-7H,1-3,8-10H2,4H3", "smiles": "CC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C"}, {"compound_id": 3455634, "pref_name": "5-O-TOLYL-2-(4-(TRIFLUOROMETHOXY)PHENYL)-1,2,4-OXADIAZOL-3(2H)-ONE", "inchikey": "NSQJSVSUIRRDCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N2O3/c1-10-4-2-3-5-13(10)14-20-15(22)21(24-14)11-6-8-12(9-7-11)23-16(17,18)19/h2-9H,1H3", "smiles": "Cc1ccccc1C2=NC(=O)N(O2)c3ccc(OC(F)(F)F)cc3"}, {"compound_id": 3247899, "pref_name": "29-HYDROXY-3,6,9,12,15,18,21,24,27-NONAOXANONACOSYL DODECANOATE", "inchikey": "ZKFUTHWPTOMQDM-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3239337, "pref_name": "DIETHYL CYCLOPROPANE-1,1-DICARBOXYLATE", "inchikey": "KYYUCZOHNYSLFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O4/c1-3-12-7(10)9(5-6-9)8(11)13-4-2/h3-6H2,1-2H3", "smiles": "CCOC(=O)C1(CC1)C(=O)OCC"}, {"compound_id": 3237205, "pref_name": "2-BROMO-1,1,1-TRIFLUOROETHANE", "inchikey": "TZNJHEHAYZJBHR-UHFFFAOYSA-N", "inchi": "InChI=1/C2H2BrF3/c3-1-2(4,5)6/h1H2", "smiles": "FC(F)(F)CBr"}, {"compound_id": 3428190, "pref_name": "(E)-4-DIMETHYLAMINO-BUT-2-ENOIC ACID [4-(3-BROMO-PHENYLAMINO)-3-CYANO-7-ETHOXY-QUINOLIN-6-YL]-AMIDE ", "inchikey": "VTUZXOFBDITYJD-RMKNXTFCSA-N", "inchi": "InChI=1S/C24H24BrN5O2/c1-4-32-22-13-20-19(12-21(22)29-23(31)9-6-10-30(2)3)24(16(14-26)15-27-20)28-18-8-5-7-17(25)11-18/h5-9,11-13,15H,4,10H2,1-3H3,(H,27,28)(H,29,31)/b9-6+", "smiles": "CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)\\C=C\\CN(C)C"}, {"compound_id": 3231388, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 15 EO", "inchikey": "VTKKWNRDSCYJTJ-OUKQBFOZSA-N", "inchi": "InChI=1S/C48H97NO15/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-50-21-23-52-25-27-54-29-31-56-33-35-58-37-39-60-41-43-62-45-47-64-48-46-63-44-42-61-40-38-59-36-34-57-32-30-55-28-26-53-24-22-51-20-18-49/h12-13H,2-11,14-49H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3258393, "pref_name": "CYCLOHEXYL PHENYLCARBAMATE", "inchikey": "CEUNIYVZFAQQSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO2/c15-13(14-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,14,15)", "smiles": "O=C(Nc1ccccc1)OC2CCCCC2"}, {"compound_id": 3229171, "pref_name": "SEMDURAMICIN SODIUM", "inchikey": "WINSLRIENGBHSH-PPSAEKPDSA-N", "inchi": "InChI=1S/C45H76O16/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48)/t22-,23+,24+,25+,26?,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38?,39+,40+,41-,42-,43-,44+,45+/m0/s1", "smiles": "C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)C6[C@@H]([C@H](C([C@](O6)(CC(=O)[O-])O)C)O)OC)C)O)C)C)O[C@H]7CC[C@@H]([C@H](O7)C)OC)(C)O)C.[Na+]"}, {"compound_id": 3437705, "pref_name": "7-CHLORO-4-((DIETHYLAMINO)METHYL)-3,4-DIHYDROBENZO[B]OXEPIN-5(2H)-ONE", "inchikey": "NVEFWFKDNGAUAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClNO2/c17-13-4-5-15-14(10-13)16(19)12(6-9-20-15)11-18-7-2-1-3-8-18/h4-5,10,12H,1-3,6-9,11H2", "smiles": "Clc1ccc2OCCC(CN3CCCCC3)C(=O)c2c1"}, {"compound_id": 3201484, "pref_name": "BROPIRIMINE", "inchikey": "CIUUIPMOFZIWIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)", "smiles": "Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1"}, {"compound_id": 3442956, "pref_name": "CIS-N,N-DIMETHYL-1-(3-PHENYL-1,3-DIHYDROISOBENZOFURAN-1-YL)METHANAMINE", "inchikey": "XHBCRHMJIAQUCP-DLBZAZTESA-N", "inchi": "InChI=1S/C17H19NO/c1-18(2)12-16-14-10-6-7-11-15(14)17(19-16)13-8-4-3-5-9-13/h3-11,16-17H,12H2,1-2H3/t16-,17+/m0/s1", "smiles": "CN(C)C[C@@H]1O[C@H](c2ccccc2)c3ccccc13"}, {"compound_id": 3433268, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((6-(DIMETHYLAMINO)PYRIDIN-3-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "ILUHJJXDWMWKBA-JQIJEIRASA-N", "inchi": "InChI=1S/C17H24N4O3S/c1-5-23-8-9-24-17(22)14(10-18)16(25-4)20-12-13-6-7-15(19-11-13)21(2)3/h6-7,11,20H,5,8-9,12H2,1-4H3/b16-14+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(nc1)N(C)C)\\SC)\\C#N"}, {"compound_id": 3452337, "pref_name": "5-((3-(2-OXO-2H-BENZO[G]CHROMENE-3-YL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "JIXKFDGMGBFRRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H16N4O5/c32-24-21(25(33)29-27(35)28-24)12-18-14-31(19-8-2-1-3-9-19)30-23(18)20-11-17-10-15-6-4-5-7-16(15)13-22(17)36-26(20)34/h1-14H,(H2,28,29,32,33,35)", "smiles": "O=C1NC(=O)C(=Cc2cn(nc2C3=Cc4cc5ccccc5cc4OC3=O)c6ccccc6)C(=O)N1"}, {"compound_id": 3445910, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-((3-METHYLTHIOPHEN-2-YL)METHYLENE)GUANIDINE", "inchikey": "JADTUIIWWNKHGP-PXNMLYILSA-N", "inchi": "InChI=1S/C14H13N5S/c1-9-6-7-20-12(9)8-16-13(15)19-14-17-10-4-2-3-5-11(10)18-14/h2-8H,1H3,(H3,15,17,18,19)/b16-8-", "smiles": "Cc1ccsc1\\C=N/C(=N)Nc2nc3ccccc3[nH]2"}, {"compound_id": 3433365, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-6-(BUTAN-2-YL)-24'-HYDROXY-21'-(METHOXYIMINO)-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL BENZOATE", "inchikey": "UZFHMJPNOQTASS-ZLNUBSPKSA-N", "inchi": "InChI=1S/C42H55NO9/c1-8-25(2)37-28(5)19-20-41(52-37)23-33-22-32(51-41)18-17-27(4)36(50-39(44)30-14-10-9-11-15-30)26(3)13-12-16-31-24-48-38-35(43-47-7)29(6)21-34(40(45)49-33)42(31,38)46/h9-17,21,25-26,28,32-34,36-38,46H,8,18-20,22-24H2,1-7H3/b13-12+,27-17+,31-16+,43-35+/t25?,26-,28-,32+,33-,34-,36-,37+,38+,41+,42+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)c4ccccc4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6\\C(=N\\OC)\\C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3251520, "pref_name": "3,3,7,7-TETRAMETHYL-1,1,1,5,5-PENTAPHENYL-2,4,6-TRIOXA-1,3,5,7-TETRASILAOCTANE", "inchikey": "FQOSRLOKKOEXAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H40O3Si4/c1-39(2,3)36-42(34-27-17-9-18-28-34,35-29-19-10-20-30-35)38-40(4,5)37-41(31-21-11-6-12-22-31,32-23-13-7-14-24-32)33-25-15-8-16-26-33/h6-30H,1-5H3", "smiles": "C[Si](C)(C)O[Si](O[Si](C)(C)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3459248, "pref_name": "7-(4-METHYLPHENYL)-8,9-DIPHENYL-7H-PYRROLO[3,2-E]TETRAZOLO[1,5-C]PYRIMIDINE", "inchikey": "KVUHESOFOLRHJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N6/c1-17-12-14-20(15-13-17)31-23(19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)22-24(31)26-16-30-25(22)27-28-29-30/h2-16,22,24H,1H3", "smiles": "Cc1ccc(cc1)N2C3N=Cn4nnnc4C3C(=C2c5ccccc5)c6ccccc6"}, {"compound_id": 3260392, "pref_name": "NSC201707", "inchikey": "JQTHUVDYBPXSFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO4/c17-14(18)11-8-4-5-9-12(11)16-13(15(19)20)10-6-2-1-3-7-10/h1-9,13,16H,(H,17,18)(H,19,20)", "smiles": "C1=CC=C(C=C1)C(C(=O)O)NC2=CC=CC=C2C(=O)O"}, {"compound_id": 3427483, "pref_name": "N-(4-CYANOPHENYLCARBAMOTHIOYL)-1-(2,6-DICHLOROPHENYL)CYCLOPROPANECARBOXIMIDAMIDE ", "inchikey": "QXVLKBNQOOUPFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Cl2N4S/c19-13-2-1-3-14(20)15(13)18(8-9-18)16(22)24-17(25)23-12-6-4-11(10-21)5-7-12/h1-7H,8-9H2,(H3,22,23,24,25)", "smiles": "Clc1cccc(Cl)c1C2(CC2)C(=N)NC(=S)Nc3ccc(cc3)C#N"}, {"compound_id": 3202217, "pref_name": "(E)-7-[4-(4-FLUOROPHENYL)-6-(1-HYDROXYPROPAN-2-YL)-5-(METHOXYMETHYL)-2-PROPAN-2-YLPYRIDIN-3-YL]-3,5-DIHYDROXYHEPT-6-ENOIC ACID", "inchikey": "RLSAPOCPFJPPQD-MDZDMXLPSA-N", "inchi": "InChI=1S/C26H34FNO6/c1-15(2)25-21(10-9-19(30)11-20(31)12-23(32)33)24(17-5-7-18(27)8-6-17)22(14-34-4)26(28-25)16(3)13-29/h5-10,15-16,19-20,29-31H,11-14H2,1-4H3,(H,32,33)/b10-9+", "smiles": "CC(C)c1c(/C=C/C(CC(CC(=O)O)O)O)c(c2ccc(cc2)F)c(COC)c(C(C)CO)n1"}, {"compound_id": 3449092, "pref_name": "1-(5-CHLORO-6-FLUOROPYRIDIN-3-YLMETHYL)-2-CYANOIMINOOXAZOLIDINE", "inchikey": "LICYKRMLVNHCKB-XNTDXEJSSA-N", "inchi": "InChI=1S/C10H8ClFN4O/c11-8-3-7(4-14-9(8)12)5-16-1-2-17-10(16)15-6-13/h3-4H,1-2,5H2/b15-10+", "smiles": "Fc1ncc(CN2CCO/C/2=N/C#N)cc1Cl"}, {"compound_id": 3445564, "pref_name": "2-CHLORO-N-PHENETHYL-THIOBENZAMIDE", "inchikey": "WYPRDTDIEXPNNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNS/c16-14-9-5-4-8-13(14)15(18)17-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)", "smiles": "Clc1ccccc1C(=S)NCCc2ccccc2"}, {"compound_id": 3250795, "pref_name": "METHYL 2-[[[2,4(OR 3,5)-DIMETHYL-3-CYCLOHEXEN-1-YL]METHYLENE]AMINO]BENZOATE", "inchikey": "KDSJAOIHFZMUNK-SDNWHVSQSA-N", "inchi": "InChI=1S/C17H21NO2/c1-12-8-9-14(13(2)10-12)11-18-16-7-5-4-6-15(16)17(19)20-3/h4-7,10-11,13,18H,8-9H2,1-3H3/b14-11+", "smiles": "COC(=O)c1ccccc1NC=C2/CCC(=CC2C)C"}, {"compound_id": 3440958, "pref_name": "5,6-DIMETHOXY-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6,11-TETRAEN-11-YL-CYANAMIDE", "inchikey": "MRXPYJVYRYEXIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O3/c1-14-6-9(17-13(18-14)16-7-15)8-4-5-10(19-2)12(20-3)11(8)21-14/h4-5,9H,6H2,1-3H3,(H2,16,17,18)", "smiles": "COc1ccc2C3CC(C)(N\\C(=N/C#N)\\N3)Oc2c1OC"}, {"compound_id": 3439777, "pref_name": "N'-(1-(2,4-DICHLOROPHENYL)ETHYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "IGQZPYWHWSOGPB-VCHYOVAHSA-N", "inchi": "InChI=1S/C15H16Cl2N4O2/c1-9-3-6-15(23)21(20-9)8-14(22)19-18-10(2)12-5-4-11(16)7-13(12)17/h4-5,7H,3,6,8H2,1-2H3,(H,19,22)/b18-10+", "smiles": "C\\C(=N/NC(=O)CN1N=C(C)CCC1=O)\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3430006, "pref_name": "1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(2-ETHOXY-6-FLUORO-PHENYL)-ETHYL]-THIOUREA ", "inchikey": "IRIOIFXUMMFCIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17BrFN3OS/c1-2-22-14-5-3-4-13(18)12(14)8-9-19-16(23)21-15-7-6-11(17)10-20-15/h3-7,10H,2,8-9H2,1H3,(H2,19,20,21,23)", "smiles": "CCOc1cccc(F)c1CCNC(=S)Nc2ccc(Br)cn2"}, {"compound_id": 3225592, "pref_name": "4-HYDROXY-7-[[[[5-HYDROXY-6-[(4-METHYL-3-SULPHOPHENYL)AZO]-7-SULPHO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-(PHENYLAZO)NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "WHROGSYIXXKQAJ-UHFFFAOYSA-N", "inchi": "InChI=1/C34H26N6O12S3/c1-18-7-8-24(17-27(18)53(44,45)46)38-40-31-29(55(50,51)52)16-20-14-23(10-12-26(20)33(31)42)36-34(43)35-22-9-11-25-19(13-22)15-28(54(47,48)49)30(32(25)41)39-37-21-5-3-2-4-6-21/h2-17,41-42H,1H3,(H2,35,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)", "smiles": "O=C(NC=1C=CC2=C(O)C(N=NC=3C=CC=CC3)=C(C=C2C1)S(=O)(=O)O)NC=4C=CC5=C(O)C(N=NC6=CC=C(C(=C6)S(=O)(=O)O)C)=C(C=C5C4)S(=O)(=O)O"}, {"compound_id": 3229404, "pref_name": "3,6-DIMETHYL-9H-XANTHENE", "inchikey": "ZMMDXPSNHBJVFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O/c1-10-3-5-12-9-13-6-4-11(2)8-15(13)16-14(12)7-10/h3-8H,9H2,1-2H3", "smiles": "Cc1cc2c(Cc3ccc(C)cc3O2)cc1"}, {"compound_id": 3251327, "pref_name": "ACETOXYACETIC ACID", "inchikey": "MLXDUYUQINCFFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)", "smiles": "CC(=O)OCC(=O)O"}, {"compound_id": 3459555, "pref_name": "6-(2,4-DINITROPHENYL)-5H-DIBENZO[C,E]AZEPINE-5,7(6H)-DIONE", "inchikey": "LOBLCAYVFHMOQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H11N3O6/c24-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(25)21(19)17-10-9-12(22(26)27)11-18(17)23(28)29/h1-11H", "smiles": "[O-][N+](=O)c1ccc(N2C(=O)c3ccccc3c4ccccc4C2=O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3441431, "pref_name": "1-ALLYLOXY-4-ETHOXYBENZENE", "inchikey": "HZMYTTNTGZEWMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-3-9-13-11-7-5-10(6-8-11)12-4-2/h3,5-8H,1,4,9H2,2H3", "smiles": "CCOc1ccc(OCC=C)cc1"}, {"compound_id": 3246413, "pref_name": "CIS-1-(2-METHYLCYCLOHEXYL)ETHAN-1-ONE", "inchikey": "VZELQXKHIHNPLU-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O/c1-7-5-3-4-6-9(7)8(2)10/h7,9H,3-6H2,1-2H3", "smiles": "CC1CCCCC1C(=O)C"}, {"compound_id": 3215237, "pref_name": "ISOPROPYLDIPHENYLPHOSPHINE", "inchikey": "LLZAIAIZAVMQIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17P/c1-13(2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3", "smiles": "CC(C)P(c1ccccc1)c1ccccc1"}, {"compound_id": 3213754, "pref_name": "3-METHOXYBENZAMIDE", "inchikey": "VKPLPDIMEREJJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)", "smiles": "COc1cccc(c1)C(=O)N"}, {"compound_id": 3445968, "pref_name": "N,N-BIS(2-HYDROXYETHYL)-1,2,3,4TETRAHYDRO-6-METHYL-4-(3-NITROPHENYL)-2 THIOXOPYRIMIDINE-5 CARBOXAMIDE", "inchikey": "HELNXNMFRDFUEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O5S/c1-10-13(15(23)19(5-7-21)6-8-22)14(18-16(26)17-10)11-3-2-4-12(9-11)20(24)25/h2-4,9,14,21-22H,5-8H2,1H3,(H2,17,18,26)", "smiles": "CC1=C(C(NC(=S)N1)c2cccc(c2)[N+](=O)[O-])C(=O)N(CCO)CCO"}, {"compound_id": 3261649, "pref_name": "2,6-BIS-(1,1-DIMETHYLETHYL)-2,5-CYCLOHEXADIENE-1,4-DIONE", "inchikey": "RDQSIADLBQFVMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3", "smiles": "CC(C1=CC(=O)C=C(C1=O)C(C)(C)C)(C)C"}, {"compound_id": 3245120, "pref_name": "16-AMINOVIOLANTHRONE", "inchikey": "QTISTTPDRYSKGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H17NO2/c35-27-15-26-17-6-2-4-8-22(17)34(37)25-14-11-20-19-10-13-24-29-18(16-5-1-3-7-21(16)33(24)36)9-12-23(28(19)29)31(27)32(20)30(25)26/h1-15H,35H2", "smiles": "Nc1c2c3ccc4c5c(cccc5)C(=O)c5ccc(c6ccc7C(=O)c8ccccc8c(c1)c7c26)c3c45"}, {"compound_id": 3219558, "pref_name": "TRIETHYLENE GLYCOL MONOMETHACRYLATE", "inchikey": "MZGMQAMKOBOIDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O5/c1-9(2)10(12)15-8-7-14-6-5-13-4-3-11/h11H,1,3-8H2,2H3", "smiles": "CC(=C)C(=O)OCCOCCOCCO"}, {"compound_id": 3239073, "pref_name": "2-METHYL-4-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)-2-BUTENYL ACETATE", "inchikey": "NYOLTLWONQGFNE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O2/c1-11(10-17-13(3)16)6-8-14-9-7-12(2)15(14,4)5/h6-7,14H,8-10H2,1-5H3", "smiles": "O=C(OCC(=CCC1CC=C(C)C1(C)C)C)C"}, {"compound_id": 3206737, "pref_name": "6-[1-[4-(2-AMINO-2-OXOETHYL)PHENOXY]-3-(PROPAN-2-YLAMINO)PROPAN-2-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID  (ATENOLOL MET 19 - 442)", "inchikey": "TUFRIQODZMVHRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O9/c1-10(2)22-8-13(9-29-12-5-3-11(4-6-12)7-14(21)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h3-6,10,13,15-18,20,22,24-26H,7-9H2,1-2H3,(H2,21,23)(H,27,28)", "smiles": "O(c1ccc(CC(N)=O)cc1)CC(CNC(C)C)OC2OC(C(O)=O)C(O)C(O)C2O"}, {"compound_id": 3193490, "pref_name": "THEAFLAVIN", "inchikey": "JPPWBLJZZGUVSC-LGESHGINSA-N", "inchi": "InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,27-33,36-37,39H,8-9H2,(H,34,38)/t21-,22-,27?,28-,29-/m1/s1", "smiles": "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1C3=CC(=O)C(=C4C(=C(O)C=C([C@H]5Oc6cc(O)cc(O)c6C[C@H]5O)C4=C3)O)O"}, {"compound_id": 2321053, "pref_name": "MIPSAGARGIN", "inchikey": "UPYNTAIBQVNPIH-ODMLWHIESA-N", "inchi": "InChI=1S/C66H100N6O27/c1-8-10-11-17-20-24-51(81)96-55-53-52(37(4)54(55)97-62(91)36(3)9-2)56-66(94,65(7,93)63(92)98-56)44(35-64(53,6)99-38(5)73)95-50(80)23-21-18-15-13-12-14-16-19-22-33-68-48(77)34-39(67)57(82)72-43(61(89)90)27-31-47(76)70-41(59(85)86)25-29-45(74)69-40(58(83)84)26-30-46(75)71-42(60(87)88)28-32-49(78)79/h9,39-44,53-56,93-94H,8,10-35,67H2,1-7H3,(H,68,77)(H,69,74)(H,70,76)(H,71,75)(H,72,82)(H,78,79)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/b36-9-/t39-,40-,41-,42-,43-,44-,53+,54-,55-,56-,64-,65+,66+/m0/s1", "smiles": "C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCCCCCCCCCNC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O"}, {"compound_id": 3228404, "pref_name": "1-(2,3-DIHYDRO-6-METHOXY-1,1,3,3-TETRAMETHYL-1H-INDEN-5-YL)ETHAN-1-ONE", "inchikey": "OLJJZAHQTNUMHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O2/c1-10(17)11-7-12-13(8-14(11)18-6)16(4,5)9-15(12,2)3/h7-8H,9H2,1-6H3", "smiles": "COc1c(cc2c(c1)C(C)(C)CC2(C)C)C(=O)C"}, {"compound_id": 3228533, "pref_name": "2,2',3,3',5,6'-HEXACHLOROBIPHENYL", "inchikey": "UUTNFLRSJBQQJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-5-3-6(11(17)9(16)4-5)10-7(14)1-2-8(15)12(10)18/h1-4H", "smiles": "ClC1=CC(=C(Cl)C(Cl)=C1)C1=C(Cl)C(Cl)=CC=C1Cl"}, {"compound_id": 3440447, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(3,4-DICHLOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "ZSOBLIWLVJTXPL-DUXZTLNWSA-N", "inchi": "InChI=1S/C27H22Cl2O5/c1-32-17-23(27(31)33-2)22-9-4-3-6-20(22)16-34-21-8-5-7-19(15-21)26(30)13-11-18-10-12-24(28)25(29)14-18/h3-15,17H,16H2,1-2H3/b13-11+,23-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3460319, "pref_name": "1-(3-CHLORO-2-(4-HYDROXYPHENYL)-4-OXOAZETIDIN-1-YL)-3-(2-OXO-2-(10H-PHENOTHIAZIN-10-YL)ETHYL)UREA", "inchikey": "BFPGYRHRSQTPCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClN4O4S/c25-21-22(14-9-11-15(30)12-10-14)29(23(21)32)27-24(33)26-13-20(31)28-16-5-1-3-7-18(16)34-19-8-4-2-6-17(19)28/h1-12,21-22,30H,13H2,(H2,26,27,33)", "smiles": "Oc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35"}, {"compound_id": 3453553, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-CHLORO-1-ETHYL-3-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "DHZKGXSQCPMNJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O/c1-6-22-16(15(19)12(2)21-22)17(23)20-11-13-7-9-14(10-8-13)18(3,4)5/h7-10H,6,11H2,1-5H3,(H,20,23)", "smiles": "CCn1nc(C)c(Cl)c1C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3459478, "pref_name": "3-PHENYL-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)PENTANAMIDE", "inchikey": "DAHUDWNJZDCYTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O3S2/c1-2-13(14-6-4-3-5-7-14)12-17(22)21-18(25)20-15-8-10-16(11-9-15)26(19,23)24/h3-11,13H,2,12H2,1H3,(H2,19,23,24)(H2,20,21,22,25)", "smiles": "CCC(CC(=O)NC(=S)Nc1ccc(cc1)S(=O)(=O)N)c2ccccc2"}, {"compound_id": 3221267, "pref_name": "ISOVANILLIC ACID", "inchikey": "LBKFGYZQBSGRHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)", "smiles": "COC1=C(C=C(C=C1)C(=O)O)O"}, {"compound_id": 3438218, "pref_name": "ISONICOTINIC ACID-3,4,5-TRIMETHOXYBENZYLIDENEHYDRAZIDE", "inchikey": "QXLMRSDBFLKAPR-VCHYOVAHSA-N", "inchi": "InChI=1S/C16H17N3O4/c1-21-13-8-11(9-14(22-2)15(13)23-3)10-18-19-16(20)12-4-6-17-7-5-12/h4-10H,1-3H3,(H,19,20)/b18-10+", "smiles": "COc1cc(\\C=N\\NC(=O)c2ccncc2)cc(OC)c1OC"}, {"compound_id": 3213409, "pref_name": "DIMETHYLDIBENZOFURAN", "inchikey": "KZQLMLVBFLOKDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O/c1-9-7-8-13-14(10(9)2)11-5-3-4-6-12(11)15-13/h3-8H,1-2H3", "smiles": "Cc1c(C)c2c(oc3c2cccc3)cc1"}, {"compound_id": 3218969, "pref_name": "KETODIHYDROSPHINGOSINE", "inchikey": "KBUNOSOGGAARKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)C(N)CO"}, {"compound_id": 2128295, "pref_name": "SULFORAPHANE", "inchikey": "SUVMJBTUFCVSAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3", "smiles": "C[S+]([O-])CCCCN=C=S"}, {"compound_id": 3223122, "pref_name": "1,2-ETHANEDIAMINE, N,N'-DIETHYL-N-[2-(ETHYLAMINO)ETHYL]-", "inchikey": "ICDOTLXZHXEZNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H25N3/c1-4-11-7-9-13(6-3)10-8-12-5-2/h11-12H,4-10H2,1-3H3", "smiles": "CCNCCN(CC)CCNCC"}, {"compound_id": 3459456, "pref_name": "N-[(6-NITROQUINOXALIN-2-YL)METHYL]BENZENAMINE", "inchikey": "JACUVBULUPBZPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N4O2/c20-19(21)13-6-7-14-15(8-13)17-10-12(18-14)9-16-11-4-2-1-3-5-11/h1-8,10,16H,9H2", "smiles": "[O-][N+](=O)c1ccc2nc(CNc3ccccc3)cnc2c1"}, {"compound_id": 2125333, "pref_name": "SULFISOXAZOLE DIOLAMINE", "inchikey": "FEPTXVIRMZIGFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O3S.C4H11NO2/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10;6-3-1-5-2-4-7/h3-6,14H,12H2,1-2H3;5-7H,1-4H2", "smiles": "Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO"}, {"compound_id": 3439025, "pref_name": "3-(4-CHLORO-PHENYLCARBAMOYL)-1-[(4-NITRO-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE", "inchikey": "JQNIPXUPOBCXQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClN4O4.ClH/c21-15-3-5-17(6-4-15)23-20(27)14-2-1-11-24(12-14)13-19(26)22-16-7-9-18(10-8-16)25(28)29;/h1-12H,13H2,(H-,22,23,26,27);1H", "smiles": "[Cl-].[O-][N+](=O)c1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccc(Cl)cc3)cc1"}, {"compound_id": 3255132, "pref_name": "PENTANOIC ACID, 4,4-BIS[(.GAMMA.-.OMEGA.-PERFLUORO-C8-20-ALKYL)THIO] DERIVS., COMPDS. WITH DIETHANOLAMINE", "inchikey": "PQSVAZSOMXXRKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25F26NO2S2/c1-12(2-5-51(6-8-52)7-9-53,54-10-3-13(25,26)15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47)55-11-4-14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50/h52-53H,2-11H2,1H3", "smiles": "CC(CCN(CCO)CCO)(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3223404, "pref_name": "1-(2-HYDROXYETHYL)-3-PHENYLUREA", "inchikey": "RLFMTSNQZYKQLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O2/c12-7-6-10-9(13)11-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H2,10,11,13)", "smiles": "OCCNC(=O)Nc1ccccc1"}, {"compound_id": 3206735, "pref_name": "4-HYDROXYHEXAN-3-ONE", "inchikey": "SKCYVGUCBRYGTE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3", "smiles": "O=C(CC)C(O)CC"}, {"compound_id": 3206471, "pref_name": "LEPTOMYCIN B", "inchikey": "YACHGFWEQXFSBS-XYERBDPFSA-N", "inchi": "InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1", "smiles": "CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@H]1[C@H](C=CC(=O)O1)C"}, {"compound_id": 3440652, "pref_name": "METAM SODIUM", "inchikey": "AFCCDDWKHLHPDF-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1", "smiles": "[Na+].CNC(=S)[S-]"}, {"compound_id": 3237146, "pref_name": "10-AMINODECANOIC ACID", "inchikey": "XAUQWYHSQICPAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO2/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1-9,11H2,(H,12,13)", "smiles": "[NH3+]CCCCCCCCCC(=O)[O-]"}, {"compound_id": 3200474, "pref_name": "3-HYDROXYMETHYL-F8246-PROPIONIC ACID", "inchikey": "ZICUSTSHTBOJON-UHFFFAOYSA-N", "smiles": "OCC1=NN(C(=O)N1C(F)F)C1=C(F)C=C(Cl)C(CCC(O)=O)=C1"}, {"compound_id": 3432443, "pref_name": "3-CHLORO-CINNAMIC ACID", "inchikey": "FFKGOJWPSXRALK-SNAWJCMRSA-N", "inchi": "InChI=1S/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+", "smiles": "OC(=O)\\C=C\\c1cccc(Cl)c1"}, {"compound_id": 3229735, "pref_name": "PENTABROMODIPHENYL ETHER (PBDE 99)", "smiles": "[*]C1=C([*])C([*])=C(OC2=C([*])C([*])=C([*])C([*])=C2[*])C([*])=C1[*] |$_R1;;;_R1;;_R1;;;;;_R1;;_R1;;_R1;;_R1;;_R1;;_R1;;_R1$,c:1,8,16,21,t:5,12,lp:7:2,RG:_R1={Br* |$;_AP1$,lp:0:2|},LOG={_R1:;H;5}|"}, {"compound_id": 3225789, "pref_name": "6\u00df-FLUORO-5A,17,21-TRIHYDROXY-16A-METHYLPREGNANE-3,20-DIONE 21-ACETATE", "inchikey": "XAEKFNIGPGAZHV-KRPSSRQNSA-N", "inchi": "InChI=1/C24H35FO6/c1-13-9-18-16-10-19(25)23(29)11-15(27)5-7-21(23,3)17(16)6-8-22(18,4)24(13,30)20(28)12-31-14(2)26/h13,16-19,29-30H,5-12H2,1-4H3", "smiles": "O=C(OCC(=O)C1(O)C(C)CC2C3CC(F)C4(O)CC(=O)CCC4(C)C3CCC21C)C"}, {"compound_id": 3219778, "pref_name": "1-NAPHTHALENESULFONIC ACID, 2-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-(3-SULFOPHENYL)-1H-PYRAZOL-4-YL]-, CALCIUM SALT (1:1)", "inchikey": "YYHVCVJYTMHZLC-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H16N4O7S2.Ca/c1-12-18(20(25)24(23-12)14-6-4-7-15(11-14)32(26,27)28)22-21-17-10-9-13-5-2-3-8-16(13)19(17)33(29,30)31;/h2-11,18H,1H3,(H,26,27,28)(H,29,30,31);/q;+2/p-2", "smiles": "[Ca++].CC1=NN(C(=O)C1N=NC1=C(C2=CC=CC=C2C=C1)S([O-])(=O)=O)C1=CC(=CC=C1)S([O-])(=O)=O"}, {"compound_id": 3231789, "pref_name": "N-LAURYLAMIDOPROPYL-N,N-DIMETHYLBETAINE", "inchikey": "MRUAUOIMASANKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)", "smiles": "CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O"}, {"compound_id": 3460511, "pref_name": "N-(4-METHOXYBENZYL)-2-[(3-PHENYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "UWMKZKWCMZHDTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N5O3S/c1-34-19-13-11-17(12-14-19)15-27-22(32)16-35-26-28-21-10-6-5-9-20(21)24-29-25(33)23(30-31(24)26)18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,27,32)", "smiles": "COc1ccc(CNC(=O)CSC2=Nc3ccccc3C4=NC(=O)C(=NN24)c5ccccc5)cc1"}, {"compound_id": 2123943, "pref_name": "ETOMIDATE", "inchikey": "NPUKDXXFDDZOKR-LLVKDONJSA-N", "inchi": "InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1", "smiles": "CCOC(=O)c1cncn1[C@H](C)c1ccccc1"}, {"compound_id": 3226468, "pref_name": "SEC-BUTYL NITRITE", "inchikey": "NFGNZNFBQAGBJA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NO2/c1-3-4(2)7-5-6/h4H,3H2,1-2H3", "smiles": "O=NOC(C)CC"}, {"compound_id": 3448737, "pref_name": "2-CHLORO-4-((2-(NITROMETHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "FVRLLJXOKTWOIG-JXMROGBWSA-N", "inchi": "InChI=1S/C10H11ClN4O2/c11-9-5-8(1-2-12-9)6-14-4-3-13-10(14)7-15(16)17/h1-2,5,7,13H,3-4,6H2/b10-7+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCN1Cc2ccnc(Cl)c2"}, {"compound_id": 3215351, "pref_name": "(E)-4-ETHYL-OCT-2-ENOIC ACID", "inchikey": "RTSYTZNKRVDRRT-BQYQJAHWSA-N", "inchi": "InChI=1/C10H18O2/c1-3-5-6-9(4-2)7-8-10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)", "smiles": "CCCCC(CC)C=CC(=O)O"}, {"compound_id": 3241096, "pref_name": "1,1'-SULFONYLBIS[3,5-DIBROMO-4-(2,3-DIBROMOPROPOXY)BENZENE]", "inchikey": "CWZVMVIHYSYLSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14Br8O4S/c19-5-9(21)7-29-17-13(23)1-11(2-14(17)24)31(27,28)12-3-15(25)18(16(26)4-12)30-8-10(22)6-20/h1-4,9-10H,5-8H2", "smiles": "BrCC(Br)COc1c(Br)cc(cc1Br)S(=O)(=O)c1cc(Br)c(OCC(Br)CBr)c(Br)c1"}, {"compound_id": 3429050, "pref_name": "(Z)-1,3-DICHLORO-5-(3-METHOXYSTYRYL)BENZENE ", "inchikey": "DKEUZBJTDBIIIQ-WAYWQWQTSA-N", "inchi": "InChI=1S/C15H12Cl2O/c1-18-15-4-2-3-11(9-15)5-6-12-7-13(16)10-14(17)8-12/h2-10H,1H3/b6-5-", "smiles": "COc1cccc(\\C=C/c2cc(Cl)cc(Cl)c2)c1"}, {"compound_id": 3429572, "pref_name": "3-[7-(BENZYLMETHYLAMINO)-HEPTYLOXY]XANTHEN-9-ONE ", "inchikey": "JUEPMIFCYDBLJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31NO3/c1-29(21-22-12-6-5-7-13-22)18-10-3-2-4-11-19-31-23-16-17-25-27(20-23)32-26-15-9-8-14-24(26)28(25)30/h5-9,12-17,20H,2-4,10-11,18-19,21H2,1H3", "smiles": "CN(CCCCCCCOc1ccc2C(=O)c3ccccc3Oc2c1)Cc4ccccc4"}, {"compound_id": 3196313, "pref_name": "2,3,6,9-TETRACHLORODECANE", "inchikey": "HYJQVXHUENYDAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18Cl4/c1-7(11)3-4-9(13)5-6-10(14)8(2)12/h7-10H,3-6H2,1-2H3", "smiles": "CC(Cl)CCC(Cl)CCC(Cl)C(C)Cl"}, {"compound_id": 3458499, "pref_name": "N-P-COUMAROYL-DOPA METHYL ESTER", "inchikey": "IWPGIUUANVCQFU-BOSPYUDASA-N", "inchi": "InChI=1S/C19H19NO6/c1-26-19(25)15(10-13-4-8-16(22)17(23)11-13)20-18(24)9-5-12-2-6-14(21)7-3-12/h2-9,11,15,21-23H,10H2,1H3,(H,20,24)/b9-5+/t15-/m0/s1", "smiles": "COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3460545, "pref_name": "N-(4-METHOXYPHENYL)-2-[(2-OXO-3-(4-METHYLPHENYL)-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "SXDGUQRPEKTPRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N5O3S/c1-16-7-9-17(10-8-16)23-25(33)29-24-20-5-3-4-6-21(20)28-26(31(24)30-23)35-15-22(32)27-18-11-13-19(34-2)14-12-18/h3-14H,15H2,1-2H3,(H,27,32)", "smiles": "COc1ccc(NC(=O)CSC2=Nc3ccccc3C4=NC(=O)C(=NN24)c5ccc(C)cc5)cc1"}, {"compound_id": 3443567, "pref_name": "4-((3S,4S)-7-METHOXY-2,2-DIMETHYL-3-PHENYLCHROMAN-4-YL)PHENOL", "inchikey": "PHKFTVVFCJTISE-XZOQPEGZSA-N", "inchi": "InChI=1S/C24H24O3/c1-24(2)23(17-7-5-4-6-8-17)22(16-9-11-18(25)12-10-16)20-14-13-19(26-3)15-21(20)27-24/h4-15,22-23,25H,1-3H3/t22-,23+/m0/s1", "smiles": "COc1ccc2[C@@H]([C@@H](c3ccccc3)C(C)(C)Oc2c1)c4ccc(O)cc4"}, {"compound_id": 3219950, "pref_name": "2,6-DIFLUOROBENZYL CHLORIDE", "inchikey": "MJXRENZUAQXZGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClF2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2", "smiles": "Fc1cccc(F)c1CCl"}, {"compound_id": 3460544, "pref_name": "N-(2-METHOXYPHENYL)-2-[(2-OXO-3-PHENYL-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLIN-6-YL)THIO]ACETAMIDE", "inchikey": "UMHPOZIXFLSIRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19N5O3S/c1-33-20-14-8-7-13-19(20)26-21(31)15-34-25-27-18-12-6-5-11-17(18)23-28-24(32)22(29-30(23)25)16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,26,31)", "smiles": "COc1ccccc1NC(=O)CSC2=Nc3ccccc3C4=NC(=O)C(=NN24)c5ccccc5"}, {"compound_id": 3261959, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-(CYCLOHEXYLAMINO)- 6408-45-3 | DTXSID2064317", "inchikey": "KXKQOXULEPSPIU-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20N2O2/c21-15-10-11-16(22-12-6-2-1-3-7-12)18-17(15)19(23)13-8-4-5-9-14(13)20(18)24/h4-5,8-12,22H,1-3,6-7,21H2", "smiles": "O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(N)C13)NC4CCCCC4"}, {"compound_id": 3227173, "pref_name": "1,1,1-TRICHLOROETHANE", "inchikey": "UOCLXMDMGBRAIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3", "smiles": "CC(Cl)(Cl)Cl"}, {"compound_id": 3232409, "pref_name": "5,5-BIS(BROMOMETHYL)-2-(2,4,6-TRIBROMOPHENOXY)-1,3,2-DIOXAPHOSPHORINANE 2-OXIDE", "inchikey": "SOWHFSRXEMPZAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10Br5O4P/c12-3-11(4-13)5-18-21(17,19-6-11)20-10-8(15)1-7(14)2-9(10)16/h1-2H,3-6H2", "smiles": "BrCC1(CBr)COP(=O)(Oc2c(Br)cc(Br)cc2Br)OC1"}, {"compound_id": 3211827, "pref_name": "IODOCHOLESTEROL (131 I)", "inchikey": "FIOAEFCJGZJUPW-KPHNCZBASA-N", "inchi": "InChI=1S/C27H45IO/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26?,27-/m1/s1/i28+4", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C[131I])[C@H]3CCC12C"}, {"compound_id": 3218625, "pref_name": "4-AMINO-1-BROMO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-3,5-DISULPHONIC ACID", "inchikey": "DAQSXJRFPGVRFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8BrNO8S2/c15-6-4-8(26(22,23)24)12(16)11-10(6)13(17)5-2-1-3-7(25(19,20)21)9(5)14(11)18/h1-4H,16H2,(H,19,20,21)(H,22,23,24)", "smiles": "Nc1c(cc(Br)c2c1C(=O)c1c(cccc1C2=O)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3221875, "pref_name": "2-HYDROXY-3-BUTENENITRILE", "inchikey": "WKFMHXZXCCJSJK-UHFFFAOYSA-N", "inchi": "InChI=1/C4H5NO/c1-2-4(6)3-5/h2,4,6H,1H2", "smiles": "N#CC(O)C=C"}, {"compound_id": 3445715, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID[1-(2-HYDROXY-PHENYL)-ETHYLIDENE]-HYDRAZIDE", "inchikey": "BKTLKTJINWBEMF-KGENOOAVSA-N", "inchi": "InChI=1S/C20H18N2O3/c1-14(16-9-4-5-11-18(16)23)21-22-20(24)13-25-19-12-6-8-15-7-2-3-10-17(15)19/h2-12,23H,13H2,1H3,(H,22,24)/b21-14+", "smiles": "C\\C(=N/NC(=O)COc1cccc2ccccc12)\\c3ccccc3O"}, {"compound_id": 3217968, "pref_name": "D-SORBOSE", "inchikey": "BJHIKXHVCXFQLS-PYWDMBMJSA-N", "inchi": "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2", "smiles": "OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO"}, {"compound_id": 3201448, "pref_name": "E 4868", "inchikey": "LTDOHCZUKCZDEQ-BJOHPYRUSA-N", "inchi": "InChI=1S/C20H16F3N3O3/c1-9-15(24)8-25(9)18-6-17-11(5-14(18)23)19(27)12(20(28)29)7-26(17)16-3-2-10(21)4-13(16)22/h2-7,9,15H,8,24H2,1H3,(H,28,29)/t9-,15+/m0/s1", "smiles": "C[C@H]1[C@H](N)CN1c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)c4ccc(F)cc4F"}, {"compound_id": 3237997, "pref_name": "GELSEMICINE", "inchikey": "RIHQHYIWKHVLRH-XKTBTPLDSA-N", "inchi": "InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1", "smiles": "CC[C@H]1N[C@H]2C[C@]3([C@H]4C[C@@H]1[C@@H]2CO4)C(=O)N(OC)C1=C3C=CC(OC)=C1"}, {"compound_id": 3248026, "pref_name": "P-ISOPROPYLCINNAMIC ACID", "inchikey": "SJDOOXOUSJDYFE-VMPITWQZSA-N", "inchi": "InChI=1/C12H14O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14)", "smiles": "O=C(O)C=CC1=CC=C(C=C1)C(C)C"}, {"compound_id": 3194748, "pref_name": "3-(DIMETHYLAMINO)PROPYLAMINE", "inchikey": "IUNMPGNGSSIWFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3", "smiles": "CN(C)CCCN"}, {"compound_id": 3439338, "pref_name": "ETHYL 3-(4-(4-CHLOROPHENYL)-5-(2,4-DICHLOROPHENYL)-2H-1,2,3-TRIAZOL-2-YL)PROPANOATE", "inchikey": "ZCAWSTFFZRJXBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16Cl3N3O2/c1-2-27-17(26)9-10-25-23-18(12-3-5-13(20)6-4-12)19(24-25)15-8-7-14(21)11-16(15)22/h3-8,11H,2,9-10H2,1H3", "smiles": "CCOC(=O)CCn1nc(c2ccc(Cl)cc2)c(n1)c3ccc(Cl)cc3Cl"}, {"compound_id": 3435690, "pref_name": "5-[2-(PHENYLSULFINYL)PHENYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "ZKBIAUPWNFAMSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3OS2/c18-20(10-6-2-1-3-7-10)12-9-5-4-8-11(12)13-15-14(19)17-16-13/h1-9H,(H2,15,16,17,19)", "smiles": "[O-][S+](c1ccccc1)c2ccccc2C3=NNC(=S)N3"}, {"compound_id": 3447345, "pref_name": "(12S,20S)-6ALPHA,7BETA,19-TRIACETOXY-4ALPHA,18:15,16-DIEPOXY-NEO-CLERODA-13(16),14-DIENE-20,12-HEMIACETAL", "inchikey": "GHTYHELWKDZWBA-AWFZXZCYSA-N", "inchi": "InChI=1S/C26H34O10/c1-14-21(34-16(3)28)22(35-17(4)29)26(13-32-15(2)27)20(6-5-8-24(26)12-33-24)25(14)10-19(36-23(25)30)18-7-9-31-11-18/h7,9,11,14,19-23,30H,5-6,8,10,12-13H2,1-4H3/t14-,19+,20-,21-,22+,23+,24+,25-,26-/m1/s1", "smiles": "C[C@@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@H](CCC[C@]23CO3)[C@@]14C[C@H](O[C@@H]4O)c5cocc5"}, {"compound_id": 3460435, "pref_name": "3-(4-(DIBENZYLAMINO)PHENYL)-1-(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "ILPHLPYGZQJHCR-KNTRCKAVSA-N", "inchi": "InChI=1S/C32H31NO4/c1-35-30-20-27(21-31(36-2)32(30)37-3)29(34)19-16-24-14-17-28(18-15-24)33(22-25-10-6-4-7-11-25)23-26-12-8-5-9-13-26/h4-21H,22-23H2,1-3H3/b19-16+", "smiles": "COc1cc(cc(OC)c1OC)C(=O)\\C=C\\c2ccc(cc2)N(Cc3ccccc3)Cc4ccccc4"}, {"compound_id": 3208804, "pref_name": "BENZENE, 1,3-DIIODO-", "inchikey": "SFPQFQUXAJOWNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4I2/c7-5-2-1-3-6(8)4-5/h1-4H", "smiles": "Ic1cc(I)ccc1"}, {"compound_id": 3211178, "pref_name": "GLYCIDYL TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "PUVAFTRIIUSGLK-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H14NO.ClH/c1-7(2,3)4-6-5-8-6;/h6H,4-5H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].C[N+](C)(C)CC1CO1"}, {"compound_id": 3217715, "pref_name": "OCTANE, 3,4-DIMETHYL-", "inchikey": "QQCWGAMGBCGAQJ-UHFFFAOYSA-N", "smiles": "CCC(C)C(C)CCCC"}, {"compound_id": 3437084, "pref_name": "7-CHLORO-4-CYCLOHEXYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE", "inchikey": "AJOOBBMHQOZQMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClNO2/c15-10-6-7-12-13(8-10)18-9-14(17)16(12)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2", "smiles": "Clc1ccc2N(C3CCCCC3)C(=O)COc2c1"}, {"compound_id": 2322027, "pref_name": "DEUTERIUM OXIDE", "inchikey": "XLYOFNOQVPJJNP-ZSJDYOACSA-N", "inchi": "InChI=1S/H2O/h1H2/i/hD2", "smiles": "[2H]O[2H]"}, {"compound_id": 3452715, "pref_name": "N-METHYL-N-(4-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)BUTYL)BENZAMIDE DIHYDROCHLORIDE", "inchikey": "UWBXGUPQPGSMDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H47N3O2.2ClH/c1-32(31(35)29-17-9-7-10-18-29)21-14-15-23-34-26-24-33(25-27-34)22-13-5-3-2-4-6-16-28-36-30-19-11-8-12-20-30;;/h7-12,17-20H,2-6,13-16,21-28H2,1H3;2*1H", "smiles": "Cl.Cl.CN(CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1)C(=O)c3ccccc3"}, {"compound_id": 3217703, "pref_name": "N-(4-((3-(DIMETHYLAMINO)PROPYL)SULFAMOYL)PHENYL)-2-((2-METHOXY-4-NITROPHENYL)DIAZENYL)-3-OXOBUTANAMIDE", "inchikey": "MQLUSMUCKZNBBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N6O7S/c1-15(29)21(26-25-19-11-8-17(28(31)32)14-20(19)35-4)22(30)24-16-6-9-18(10-7-16)36(33,34)23-12-5-13-27(2)3/h6-11,14,21,23H,5,12-13H2,1-4H3,(H,24,30)", "smiles": "COc1cc(ccc1N=NC(C(C)=O)C(=O)Nc1ccc(cc1)S(=O)(=O)NCCCN(C)C)[N+]([O-])=O"}, {"compound_id": 3212688, "pref_name": "1,3-BUTYLENEGLYCOL DIMETHACRYLATE", "inchikey": "VDYWHVQKENANGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O4/c1-8(2)11(13)15-7-6-10(5)16-12(14)9(3)4/h10H,1,3,6-7H2,2,4-5H3", "smiles": "CC(CCOC(=O)C(C)=C)OC(=O)C(C)=C"}, {"compound_id": 3197462, "pref_name": "UBISINDINE", "inchikey": "ZNYIBRGXWAWBAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O/c1-3-21(4-2)14-15-22-19(16-10-6-5-7-11-16)17-12-8-9-13-18(17)20(22)23/h5-13,19H,3-4,14-15H2,1-2H3", "smiles": "CCN(CC)CCN1C(c2ccccc2)c3ccccc3C1=O"}, {"compound_id": 3220533, "pref_name": "(Z)-1-(3-HEXENYL)CYCLOHEXAN-1-OL", "inchikey": "SPUDXAQAHJIHFG-ARJAWSKDSA-N", "inchi": "InChI=1/C12H22O/c1-2-3-4-6-9-12(13)10-7-5-8-11-12/h3-4,13H,2,5-11H2,1H3", "smiles": "OC1(CCC=CCC)CCCCC1"}, {"compound_id": 3208302, "pref_name": "2-ETHOXY-5-METHYLANILINE", "inchikey": "GYFZMCLUPHXUDV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO/c1-3-11-9-5-4-7(2)6-8(9)10/h4-6H,3,10H2,1-2H3", "smiles": "O(C1=CC=C(C=C1N)C)CC"}, {"compound_id": 2125000, "pref_name": "PITOLISANT HYDROCHLORIDE", "inchikey": "XLFKECRRMPOAQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26ClNO.ClH/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19;/h7-10H,1-6,11-15H2;1H", "smiles": "Cl.Clc1ccc(CCCOCCCN2CCCCC2)cc1"}, {"compound_id": 3232962, "pref_name": "TETRACOSAFLUOROTETRADECAHYDROPHENANTHRENE", "inchikey": "QKENRHXGDUPTEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14F24/c15-1-2(16)4(18,10(29,30)14(37,38)12(33,34)6(2,21)22)8(25,26)7(23,24)3(1,17)9(27,28)13(35,36)11(31,32)5(1,19)20", "smiles": "FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F"}, {"compound_id": 3212952, "pref_name": "CYCLOHEXANOL, 3-METHYL-5-[(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)METHYL]-", "inchikey": "QIKFHKJUSSWJJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O/c1-11-7-13(10-15(17)8-11)9-14-6-5-12(2)16(14,3)4/h5,11,13-15,17H,6-10H2,1-4H3", "smiles": "CC1CC(O)CC(C1)CC2CC=C(C)C2(C)C"}, {"compound_id": 3430828, "pref_name": "HELICHRYSETIN", "inchikey": "OWGUBYRKZATRIT-QPJJXVBHSA-N", "inchi": "InChI=1S/C16H14O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-9,17-18,20H,1H3/b7-4+", "smiles": "COc1cc(O)cc(O)c1C(=O)\\C=C\\c2ccc(O)cc2"}, {"compound_id": 3429011, "pref_name": "FURAN-2(5H)-ONE", "inchikey": "VIHAEDVKXSOUAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2", "smiles": "O=C1OCC=C1"}, {"compound_id": 3460894, "pref_name": "N-BUTYL-2-(4-(3-(4-METHOXYPHENYL)-3-OXO-2-PHENYLPROP-1-ENYL)PHENOXY)ACETAMIDE", "inchikey": "ULQKRXRDKMSLPI-LGUFXXKBSA-N", "inchi": "InChI=1S/C28H29NO4/c1-3-4-18-29-27(30)20-33-25-14-10-21(11-15-25)19-26(22-8-6-5-7-9-22)28(31)23-12-16-24(32-2)17-13-23/h5-17,19H,3-4,18,20H2,1-2H3,(H,29,30)/b26-19+", "smiles": "CCCCNC(=O)COc1ccc(\\C=C(\\C(=O)c2ccc(OC)cc2)/c3ccccc3)cc1"}, {"compound_id": 3198091, "pref_name": "1H-INDOLE, 2,3-DIHYDRO-3,3-DIMETHYL-2-[(2-NAPHTHALENYLAZO)METHYLENE]-", "inchikey": "HGFPDEVRSZMUMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N3/c1-21(2)18-9-5-6-10-19(18)23-20(21)14-22-24-17-12-11-15-7-3-4-8-16(15)13-17/h3-14,24H,1-2H3/b22-14+", "smiles": "CC1(C)C(=Nc2ccccc12)C=NNc1cc2ccccc2cc1"}, {"compound_id": 3202523, "pref_name": "POLYURETHANE FOAM", "inchikey": "RYECOJGRJDOGPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)", "smiles": "CCNC(=O)N"}, {"compound_id": 3444386, "pref_name": "(1S,2S,8R,9R)-4,4,8-TRIMETHYLTRICYCLO[6.3.1.0^{1,5}]DODECANE-2,9-DIOL", "inchikey": "BWXJQHJHGMZLBT-SLPXSTGGSA-N", "inchi": "InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10?,11-,12+,14-,15+/m1/s1", "smiles": "CC1(C)C[C@H](O)[C@]23CC[C@@H](O)[C@](C)(CCC12)C3"}, {"compound_id": 3220835, "pref_name": "2-CHLOROBENZOTHIAZOLE", "inchikey": "BSQLQMLFTHJVKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H", "smiles": "Clc1nc2ccccc2s1"}, {"compound_id": 3207649, "pref_name": "BENZOIC ACID, 2-AMINO-, HEXYL ESTER", "inchikey": "YMQOKTHPONOAKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9H,2-4,7,10,14H2,1H3", "smiles": "CCCCCCOC(=O)c1c(N)cccc1"}, {"compound_id": 3437528, "pref_name": "2-[4-(3-CHLOROPROPOXY)-3-METHOXYBENZYLIDENE]-INDAN-1-ONE", "inchikey": "SGSFNKCQWGWSLH-LFIBNONCSA-N", "inchi": "InChI=1S/C20H19ClO3/c1-23-19-12-14(7-8-18(19)24-10-4-9-21)11-16-13-15-5-2-3-6-17(15)20(16)22/h2-3,5-8,11-12H,4,9-10,13H2,1H3/b16-11+", "smiles": "COc1cc(\\C=C\\2/Cc3ccccc3C2=O)ccc1OCCCCl"}, {"compound_id": 3205577, "pref_name": "6-HYDROXY-BRT", "inchikey": "FNHJIEIZAKAUAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrClN4OS/c1-7-19-20-13-14(22)18-12(8-4-2-3-5-10(8)17)9-6-11(16)23-15(9)21(7)13/h2-6,14,22H,1H3", "smiles": "Cc1nnc2C(N=C(c3ccccc3Cl)c3cc(Br)sc3n12)O"}, {"compound_id": 3262399, "pref_name": "LAROMUSTINE", "inchikey": "PVCULFYROUOVGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)", "smiles": "CNC(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O"}, {"compound_id": 3198835, "pref_name": "2-HEXYL-4-METHYL-1,3-DIOXANE", "inchikey": "WHAXQUXICKDLJD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-3-4-5-6-7-11-12-9-8-10(2)13-11/h10-11H,3-9H2,1-2H3", "smiles": "O1CCC(OC1CCCCCC)C"}, {"compound_id": 3451212, "pref_name": "DIETHYL4-(4-(3-(4-CHLOROPHENYL)UREIDO)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "VWTSROYBCFOTJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28ClN3O5/c1-5-34-24(31)21-15(3)28-16(4)22(25(32)35-6-2)23(21)17-7-11-19(12-8-17)29-26(33)30-20-13-9-18(27)10-14-20/h7-14,23,28H,5-6H2,1-4H3,(H2,29,30,33)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)C(=O)OCC)C"}, {"compound_id": 3257247, "pref_name": "6,8-NONADIEN-3-ONE, 2,4,4,7-TETRAMETHYL-", "inchikey": "TWJFINAHYOYYOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O/c1-7-11(4)8-9-13(5,6)12(14)10(2)3/h7-8,10H,1,9H2,2-6H3", "smiles": "CC(C)C(=O)C(C)(C)CC=C(/C)C=C"}, {"compound_id": 3207249, "pref_name": "1-(2,4-DINITROPHENYL)-L-PROLINE", "inchikey": "MVZXUWLTGGBNHL-VIFPVBQESA-N", "inchi": "InChI=1/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)", "smiles": "O=C(O)C1N(C2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-])CCC1"}, {"compound_id": 3229583, "pref_name": "DIISOBUTYLALUMINUM HYDRIDE", "inchikey": "AZWXAPCAJCYGIA-UHFFFAOYSA-N", "inchi": "InChI=1S/2C4H9.Al.H/c2*1-4(2)3;;/h2*4H,1H2,2-3H3;;", "smiles": "[H][Al](CC(C)C)CC(C)C"}, {"compound_id": 3442296, "pref_name": "ETHYL 3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-1H-PYRROLE-2-CARBOXYLATE", "inchikey": "LDEZROJPAOIUKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrClN2O2/c1-2-20-14(19)13-11(15)10(7-17)12(18-13)8-3-5-9(16)6-4-8/h3-6,18H,2H2,1H3", "smiles": "CCOC(=O)c1[nH]c(c2ccc(Cl)cc2)c(C#N)c1Br"}, {"compound_id": 2321057, "pref_name": "TOCAINIDE", "inchikey": "BUJAGSGYPOAWEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)", "smiles": "Cc1cccc(C)c1NC(=O)C(C)N"}, {"compound_id": 3197351, "pref_name": "PYRIDOFYLLINE", "inchikey": "WXFJHNDXYIDTAF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N4O6S.C8H11NO3/c1-11-7-6(8(14)12(2)9(11)15)13(5-10-7)3-4-19-20(16,17)18;1-5-8(12)7(4-11)6(3-10)2-9-5/h5H,3-4H2,1-2H3,(H,16,17,18);2,10-12H,3-4H2,1H3", "smiles": "O=C1C2=C(N=CN2CCOS(=O)(=O)O)N(C(=O)N1C)C.OC=1C(=NC=C(C1CO)CO)C"}, {"compound_id": 3256737, "pref_name": "4-ETHYL-2-OCTYL-2-OXAZOLINE-4-METHANOL", "inchikey": "HYKRXSPZUWSKGW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27NO2/c1-3-5-6-7-8-9-10-13-15-14(4-2,11-16)12-17-13/h16H,3-12H2,1-2H3", "smiles": "OCC1(N=C(OC1)CCCCCCCC)CC"}, {"compound_id": 3213605, "pref_name": "4(3H)-QUINAZOLINONE, 3-(4-HYDROXY-2-METHYLPHENYL)-2-METHYL- (9CI)", "inchikey": "HIYZKXXSRNPSQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2/c1-10-9-12(19)7-8-15(10)18-11(2)17-14-6-4-3-5-13(14)16(18)20/h3-9,19H,1-2H3", "smiles": "Cc1cc(ccc1n1c(C)nc2ccccc2c1=O)O"}, {"compound_id": 3245712, "pref_name": "BUTYL 3-OCTYLOXIRAN-2-OCTANOATE", "inchikey": "FEXXLIKDYGCVGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H42O3/c1-3-5-7-8-10-13-16-20-21(25-20)17-14-11-9-12-15-18-22(23)24-19-6-4-2/h20-21H,3-19H2,1-2H3", "smiles": "O=C(OCCCC)CCCCCCCC1OC1CCCCCCCC"}, {"compound_id": 3218484, "pref_name": "4-METHYLMORPHOLINE", "inchikey": "SJRJJKPEHAURKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3", "smiles": "CN1CCOCC1"}, {"compound_id": 3446289, "pref_name": "2-(2'-CHLORO-3,5-DIFLUORO-2-METHYLBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "YGWJPXJALBJJAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13ClF2N2O2/c1-10-13(11-5-2-3-7-14(11)20)9-15(21)17(16(10)22)24-18-12(19(25)26)6-4-8-23-18/h2-9H,1H3,(H,23,24)(H,25,26)", "smiles": "Cc1c(F)c(Nc2ncccc2C(=O)O)c(F)cc1c3ccccc3Cl"}, {"compound_id": 3454960, "pref_name": "(1R,2R,5R)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)-5-ETHYLCYCLOPENTANOL", "inchikey": "UFFCRPUNHBSGJK-BFYDXBDKSA-N", "inchi": "InChI=1S/C17H22ClN3O/c1-2-14-5-6-15(9-13-3-7-16(18)8-4-13)17(14,22)10-21-12-19-11-20-21/h3-4,7-8,11-12,14-15,22H,2,5-6,9-10H2,1H3/t14-,15-,17-/m1/s1", "smiles": "CC[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3434103, "pref_name": "N-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-METHOXY-N,1-DIMETHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "ULCLBUPIXNRYLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19ClN4O3/c1-17(9-10-4-6-12(15)16-8-10)14-11(19(20)21)5-7-13(22-3)18(14)2/h4,6,8,13H,5,7,9H2,1-3H3", "smiles": "COC1CCC(=C(N(C)Cc2ccc(Cl)nc2)N1C)[N+](=O)[O-]"}, {"compound_id": 3200475, "pref_name": "HYDROXYOCTADECANOIC ACID, MONOESTER WITH PROPANE-1,2-DIOL", "inchikey": "OURWLMNRUGYRSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O4/c1-3-4-5-12-15-20(25-19(2)18-22)16-13-10-8-6-7-9-11-14-17-21(23)24/h19-20,22H,3-18H2,1-2H3,(H,23,24)", "smiles": "CCCCCCC(CCCCCCCCCCC(O)=O)OC(C)CO"}, {"compound_id": 3199190, "pref_name": "(5ALPHA)-7,8-DIDEHYDRO-4,5-EPOXY-3-HYDROXYMORPHINAN-6-ONE", "inchikey": "GXIMGPIITFBWRH-UIHHKEIPSA-N", "inchi": "InChI=1S/C16H15NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,15,17-18H,5-7H2/t9-,10+,15-,16-/m0/s1", "smiles": "Oc1c2OC3C(=O)C=CC4C5Cc(cc1)c2C34CCN5"}, {"compound_id": 3210489, "pref_name": "1,3,7-TRICHLORODIBENZO-P-DIOXIN", "inchikey": "RPKWIXFZKMDPMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O2/c13-6-1-2-9-10(4-6)16-11-5-7(14)3-8(15)12(11)17-9/h1-5H", "smiles": "ClC1=CC=C2OC3=C(Cl)C=C(Cl)C=C3OC2=C1"}, {"compound_id": 2319238, "pref_name": "TRIPHOSPHATE", "inchikey": "UNXRWKVEANCORM-UHFFFAOYSA-N", "inchi": "InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)", "smiles": "O=P(O)(O)OP(=O)(O)OP(=O)(O)O"}, {"compound_id": 3208833, "pref_name": "PENTANOIC ACID", "inchikey": "NQPDZGIKBAWPEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)", "smiles": "CCCCC(O)=O"}, {"compound_id": 3216891, "pref_name": "2,6-DICHLOROISONICOTINIC ACID", "inchikey": "SQSYNRCXIZHKAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)", "smiles": "OC(=O)c1cc(Cl)nc(Cl)c1"}, {"compound_id": 3455537, "pref_name": "3-(3-BROMOPHENOXY)-6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE", "inchikey": "XKBINXFQDCFMCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BrF3N2O/c1-11-8-16(12-4-2-5-13(9-12)18(20,21)22)17(24-23-11)25-15-7-3-6-14(19)10-15/h2-10H,1H3", "smiles": "Cc1cc(c(Oc2cccc(Br)c2)nn1)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3440439, "pref_name": "(E)-METHYL 2-(2-((3-((E)-3-(2-FLUOROPHENYL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "NEODGHVUBUHHSH-VYJCLQOASA-N", "inchi": "InChI=1S/C27H23FO5/c1-31-18-24(27(30)32-2)23-12-5-3-9-21(23)17-33-22-11-7-10-20(16-22)26(29)15-14-19-8-4-6-13-25(19)28/h3-16,18H,17H2,1-2H3/b15-14+,24-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\\C=C\\c3ccccc3F"}, {"compound_id": 3256361, "pref_name": "TRIMETHYLSTIBINE", "inchikey": "PORFVJURJXKREL-UHFFFAOYSA-N", "inchi": "InChI=1/3CH3.Sb/h3*1H3;/rC3H9Sb/c1-4(2)3/h1-3H3", "smiles": "C[Sb](C)C"}, {"compound_id": 3203999, "pref_name": "DISODIUM 5-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "XWZDJOJCYUSIEY-UHFFFAOYSA-L", "inchi": "InChI=1/C19H12Cl2N6O7S2.2Na/c20-17-23-18(21)25-19(24-17)22-12-8-11(35(29,30)31)6-9-7-13(36(32,33)34)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10;;/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Clc4nc(Nc2cc(cc3cc(c(N=Nc1ccccc1)c(O)c23)S([O-])(=O)=O)S([O-])(=O)=O)nc(Cl)n4"}, {"compound_id": 3444746, "pref_name": "1-(FURAN-2-YL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "POPCGDXTXGSDLQ-VMPITWQZSA-N", "inchi": "InChI=1S/C13H10O3/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9,14H/b8-5+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2occc2)cc1"}, {"compound_id": 3455234, "pref_name": "N-(1-((6-CHLORO-5-METHOXYPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)NITRAMIDE ", "inchikey": "ULUYZUCREVJCJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClN5O3/c1-19-8-4-7(5-13-9(8)11)6-15-3-2-12-10(15)14-16(17)18/h4-5H,2-3,6H2,1H3,(H,12,14)", "smiles": "COc1cc(CN2CCN/C/2=N\\[N+](=O)[O-])cnc1Cl"}, {"compound_id": 3442461, "pref_name": "ETHYL 3-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-4-OXO-7-(TRIFLUOROMETHYL)-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE", "inchikey": "SDWQZMWZRNZLSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8ClF6N5O3/c1-2-30-12(28)9-10(15(20,21)22)24-27-11(9)23-25-26(13(27)29)8-5-6(14(17,18)19)3-4-7(8)16/h3-5H,2H2,1H3", "smiles": "CCOC(=O)c1c2N=NN(C(=O)n2nc1C(F)(F)F)c3cc(ccc3Cl)C(F)(F)F"}, {"compound_id": 3439382, "pref_name": "1-((DIETHYL AMINO)METHYL)-3,5,5-TRIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "ZCNXUDMPQLHHMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N3O2/c1-3-27(4-2)20-28-25(31)29(23-18-12-7-13-19-23)24(30)26(28,21-14-8-5-9-15-21)22-16-10-6-11-17-22/h5-19H,3-4,20H2,1-2H3", "smiles": "CCN(CC)CN1C(=O)N(C(=O)C1(c2ccccc2)c3ccccc3)c4ccccc4"}, {"compound_id": 3215467, "pref_name": "6'-HYDROXYTHIONUPHLUTINE B", "inchikey": "ZFCDKQHPFKXNGM-GKTSUCHQSA-N", "inchi": "InChI=1S/C30H42N2O3S/c1-20-3-5-26(22-9-13-34-15-22)31-18-30(12-8-24(20)31)17-29(19-36-30)11-7-25-21(2)4-6-27(32(25)28(29)33)23-10-14-35-16-23/h9-10,13-16,20-21,24-28,33H,3-8,11-12,17-19H2,1-2H3/t20-,21-,24+,25+,26+,27+,28-,29-,30-/m1/s1", "smiles": "C[C@@H]1CC[C@H](N2[C@H]1CC[C@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5[C@@H]4O)C6=COC=C6)C)CS3)C7=COC=C7"}, {"compound_id": 3226352, "pref_name": "TRICHLOROACETYL CHLORIDE", "inchikey": "PVFOMCVHYWHZJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Cl4O/c3-1(7)2(4,5)6", "smiles": "ClC(=O)C(Cl)(Cl)Cl"}, {"compound_id": 3213196, "pref_name": "4-METHYL-6-(1-METHYL-1H-BENZIMIDAZOL-2-YL)-2-PROPYL-1H-BENZIMIDAZOLE", "inchikey": "ILXRSCZVHSZGCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4/c1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3/h5-6,8-11H,4,7H2,1-3H3,(H,20,22)", "smiles": "CCCc1nc2cc(cc(C)c2[nH]1)c1nc2ccccc2n1C"}, {"compound_id": 3194517, "pref_name": "ETHYL[4-FORMYL-3-METHYLPHENYL][2-HYDROXY-3-PHENOXYPROPYL]AMMONIUM CARBANILATE", "inchikey": "DIDVSFQDBHPNOV-UHFFFAOYSA-N", "inchi": "InChI=1/C19H23NO3.C7H7NO2/c1-3-20(17-10-9-16(13-21)15(2)11-17)12-18(22)14-23-19-7-5-4-6-8-19;9-7(10)8-6-4-2-1-3-5-6/h4-11,13,18,22H,3,12,14H2,1-2H3;1-5,8H,(H,9,10)", "smiles": "O=CC1=CC=C(C=C1C)[NH+](CC)CC(O)COC=2C=CC=CC2.O=C([O-])NC=1C=CC=CC1"}, {"compound_id": 3218103, "pref_name": "2-[2,4-BIS(1,1-DIMETHYL-ETHYL)PHENOXY]-N-(2-HYDROXY-5-METHYL-PHENYL)HEXANAMIDE", "inchikey": "GZKTZPGVQVIVSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H39NO3/c1-9-10-11-24(25(30)28-21-16-18(2)12-14-22(21)29)31-23-15-13-19(26(3,4)5)17-20(23)27(6,7)8/h12-17,24,29H,9-11H2,1-8H3,(H,28,30)", "smiles": "CCCCC(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(=O)Nc1cc(C)ccc1O"}, {"compound_id": 2124034, "pref_name": "FLURBIPROFEN", "inchikey": "SYTBZMRGLBWNTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)", "smiles": "CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1"}, {"compound_id": 3238032, "pref_name": "N-ETHYL-2-METHYLBENZENESULFONAMIDE", "inchikey": "NATWUQFQFMZVMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3", "smiles": "C1=C([S](=O)(=O)NCC)C(=CC=C1)C"}, {"compound_id": 3256248, "pref_name": "1,2-ETHANEDIAMINE, N,N-DIETHYL-N'-PHENYL-", "inchikey": "QUMIGAREEPSVLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2/c1-3-14(4-2)11-10-13-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3", "smiles": "CCN(CC)CCNc1ccccc1"}, {"compound_id": 3244064, "pref_name": "1,2-DIMETHYL-1H-INDOLE-3-ETHYLAMINE", "inchikey": "KBEZJUQXXJDBDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2/c1-9-10(7-8-13)11-5-3-4-6-12(11)14(9)2/h3-6H,7-8,13H2,1-2H3", "smiles": "Cn1c(C)c(CCN)c2c1cccc2"}, {"compound_id": 3459101, "pref_name": "2-CHLORO-3-(PERCHLOROPHENYLTHIO)NAPHTHALENE-1,4-DIONE", "inchikey": "QHUIWOIINMFRIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H4Cl6O2S/c17-7-8(18)10(20)15(11(21)9(7)19)25-16-12(22)13(23)5-3-1-2-4-6(5)14(16)24/h1-4H", "smiles": "ClC1=C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C(=O)c3ccccc3C1=O"}, {"compound_id": 3253878, "pref_name": "2-[(4-CHLORO-2-NITROPHENYL)AZO]-N-(2,4-DIMETHYLPHENYL)-3-OXOBUTYRAMIDE", "inchikey": "GPZGURVRGFCPNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17ClN4O4/c1-10-4-6-14(11(2)8-10)20-18(25)17(12(3)24)22-21-15-7-5-13(19)9-16(15)23(26)27/h4-9,17H,1-3H3,(H,20,25)", "smiles": "O=C(NC1=CC=C(C=C1C)C)C(N=NC2=CC=C(Cl)C=C2[N+](=O)[O-])C(=O)C"}, {"compound_id": 2123735, "pref_name": "DOFETILIDE", "inchikey": "IXTMWRCNAAVVAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3", "smiles": "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1"}, {"compound_id": 3259783, "pref_name": "PROPANOYL FLUORIDE", "inchikey": "WMFABESKCHGSRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5FO/c1-2-3(4)5/h2H2,1H3", "smiles": "CCC(=O)F"}, {"compound_id": 3457479, "pref_name": "TRANS-3-(1,3-BENZODIOXOL-5-YL)PROP-2-EN-1-YLIDENE-1,3-BENZOTHIAZOL-2-AMINE", "inchikey": "ARDNBXGECYZGRK-VNMBVSLOSA-N", "inchi": "InChI=1S/C17H12N2O2S/c1-2-6-16-13(5-1)19-17(22-16)18-9-3-4-12-7-8-14-15(10-12)21-11-20-14/h1-10H,11H2/b4-3+,18-9+", "smiles": "C1Oc2ccc(\\C=C\\C=N\\c3nc4ccccc4s3)cc2O1"}, {"compound_id": 3236492, "pref_name": "2-[[5-(ACETYLAMINO)-4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-2-ETHOXYPHENYL][2-[(CHLOROACETYL)OXY]ETHYL]AMINO]ETHYL BUTYRATE", "inchikey": "JVKVLNPRPMQFPS-UHFFFAOYSA-N", "inchi": "InChI=1/C26H30BrClN6O10/c1-4-6-24(36)43-9-7-32(8-10-44-25(37)15-28)21-13-19(29-16(3)35)20(14-23(21)42-5-2)30-31-26-18(27)11-17(33(38)39)12-22(26)34(40)41/h11-14H,4-10,15H2,1-3H3,(H,29,35)", "smiles": "O=C(OCCN(C1=CC(NC(=O)C)=C(N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=C1OCC)CCOC(=O)CCC)CCl"}, {"compound_id": 3216903, "pref_name": "2,2-BIS(CHLOROMETHYL)-1,3-PROPANEDIYL TETRAKIS(1-CHLORO-2-PROPANYL) BIS(PHOSPHATE)", "inchikey": "NQJUKCVIIGJHRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32Cl6O8P2/c1-13(5-18)28-32(24,29-14(2)6-19)26-11-17(9-22,10-23)12-27-33(25,30-15(3)7-20)31-16(4)8-21/h13-16H,5-12H2,1-4H3", "smiles": "CC(CCl)OP(=O)(OCC(CCl)(CCl)COP(=O)(OC(C)CCl)OC(C)CCl)OC(C)CCl"}, {"compound_id": 3451372, "pref_name": "(E)-2-(4-BROMOPHENYL)-8-(2,5-DIMETHOXYBENZYLIDENE)-3-(2,5-DIMETHOXYPHENYL)-2,3,3A,4,5,6,7,8-CYCLOHEPTA [C]PYRAZOLES", "inchikey": "JHEGHIVHYFQTAP-LVZFUZTISA-N", "inchi": "InChI=1S/C31H33BrN2O4/c1-35-24-14-16-28(37-3)21(18-24)17-20-7-5-6-8-27-30(20)33-34(23-11-9-22(32)10-12-23)31(27)26-15-13-25(36-2)19-29(26)38-4/h9-19,27,31H,5-8H2,1-4H3/b20-17+", "smiles": "COc1ccc(C2C3CCCC\\C(=C/c4cc(OC)ccc4OC)\\C3=NN2c5ccc(Br)cc5)c(OC)c1"}, {"compound_id": 3435147, "pref_name": "(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALENE-4-CARBOXYLIC ACID PHENETHYL ESTER", "inchikey": "FWVSFRXWNKADGC-KWTBFXGESA-N", "inchi": "InChI=1S/C30H29NO8/c1-33-24-11-18(12-25(34-2)29(24)35-3)26-19-13-22-23(38-16-37-22)14-20(19)28-21(15-39-31-28)27(26)30(32)36-10-9-17-7-5-4-6-8-17/h4-8,11-14,21,26-27H,9-10,15-16H2,1-3H3/t21-,26+,27-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@H]([C@@H]3CON=C3c4cc5OCOc5cc24)C(=O)OCCc6ccccc6"}, {"compound_id": 3203590, "pref_name": "4,5-DINITRO-O-XYLENE", "inchikey": "IBJDGNVJTZEYRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O4/c1-5-3-7(9(11)12)8(10(13)14)4-6(5)2/h3-4H,1-2H3", "smiles": "Cc1c(C)cc(c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3460380, "pref_name": "7-(4-CYCLOPENTYLAMINOMETHYL-[1,2,3]TRIAZOL-1-YL)-1-CYCLOPROPYL-6-FLUORO-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "GJZOETDOICSBGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22FN5O3/c22-17-7-15-18(26(14-5-6-14)11-16(20(15)28)21(29)30)8-19(17)27-10-13(24-25-27)9-23-12-3-1-2-4-12/h7-8,10-12,14,23H,1-6,9H2,(H,29,30)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(CNC5CCCC5)nn4"}, {"compound_id": 3438188, "pref_name": "(Z)-4-(1-(3-FLUOROBENZYL)-4-OXO-1,4-DIHYDROQUINOLIN-3-YL)-2-HYDROXY-4-OXOBUT-2-ENOIC ACID", "inchikey": "JRVAAZSLJJQIES-NVMNQCDNSA-N", "inchi": "InChI=1S/C20H14FNO5/c21-13-5-3-4-12(8-13)10-22-11-15(17(23)9-18(24)20(26)27)19(25)14-6-1-2-7-16(14)22/h1-9,11,24H,10H2,(H,26,27)/b18-9-", "smiles": "OC(=O)\\C(=C\\C(=O)C1=CN(Cc2cccc(F)c2)c3ccccc3C1=O)\\O"}, {"compound_id": 3433573, "pref_name": "3-(4-BROMOPHENYLIMINO)-9-OXA-4-THIA-1,2-DIAZASPIRO[4.15]ICOS-1-EN-10-ONE", "inchikey": "QUCAMEYFDGNCCL-FLFQWRMESA-N", "inchi": "InChI=1S/C22H30BrN3O2S/c23-18-11-13-19(14-12-18)24-21-25-26-22(29-21)15-8-6-4-2-1-3-5-7-10-20(27)28-17-9-16-22/h11-14H,1-10,15-17H2/b24-21-", "smiles": "Brc1ccc(cc1)\\N=C\\2/SC3(CCCCCCCCCCC(=O)OCCC3)N=N2"}, {"compound_id": 3428349, "pref_name": "2-ETHOXY-N-{3-[4-(3-FLUORO-2'-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-3-PROPYL-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-4-TRIFLUOROMETHYL-PHENYL}-ACETAMIDE ", "inchikey": "WASQCAWSXGBIRX-UHFFFAOYSA-N", 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"InChI=1S/C19H36O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26-18(20)16-17(19(21)22)27(23,24)25/h17H,2-16H2,1H3,(H,21,22)(H,23,24,25)", "smiles": "O=C(CC(C(O)=O)([H])S(O)(=O)=O)OCCCCCCCCCCCCCCC"}, {"compound_id": 3226747, "pref_name": "N-[(2-METHYL-5-NITROPHENYL)CARBAMOTHIOYL]ACETAMIDE", "inchikey": "CDPXNPNSPNMGCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O3S/c1-6-3-4-8(13(15)16)5-9(6)12-10(17)11-7(2)14/h3-5H,1-2H3,(H2,11,12,14,17)", "smiles": "CC(=O)NC(=S)Nc1cc(ccc1C)[N+]([O-])=O"}, {"compound_id": 3233855, "pref_name": "N,N-DIETHYL-4-NITROBENZENAMINE", "inchikey": "CFPIZMWTMRWZRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-3-11(4-2)9-5-7-10(8-6-9)12(13)14/h5-8H,3-4H2,1-2H3", "smiles": "CCN(CC)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 2320871, "pref_name": "VERALIPRIDE", "inchikey": "RYJXBGGBZJGVQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)", "smiles": 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"[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=C(N=NC2=CC=C3C=C(C=C(C3=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1OC)C)NC4=CC(=C(N=NC5=CC=C6C=C(C=C(C6=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C4OC)C"}, {"compound_id": 3208360, "pref_name": "2,6,10-TRIMETHYL-2,6,10-TRIAZAUNDECANE", "inchikey": "SKCNNQDRNPQEFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H27N3/c1-12(2)8-6-10-14(5)11-7-9-13(3)4/h6-11H2,1-5H3", "smiles": "CN(C)CCCN(C)CCCN(C)C"}, {"compound_id": 3439915, "pref_name": "N-NITROSO-2,6-DITERTIARYBUTYL-3-CARBETHOXYPIPERIDIN-4-ONE", "inchikey": "NVJYQDZZBOWRLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28N2O4/c1-8-22-14(20)12-10(19)9-11(15(2,3)4)18(17-21)13(12)16(5,6)7/h11-13H,8-9H2,1-7H3", "smiles": "CCOC(=O)C1C(N(N=O)C(CC1=O)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3218185, "pref_name": "N-(1-METHYL-2-OXOPROPYL)ACETAMIDE", "inchikey": "IRVPUNRJDRXQBL-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11NO2/c1-4(5(2)8)7-6(3)9/h4H,1-3H3,(H,7,9)", "smiles": "O=C(NC(C(=O)C)C)C"}, {"compound_id": 3442571, "pref_name": "(4S,5R,6R)-2-{[4-(2-{5-[({[({[({[({[({[3-(2-{2-[2-(2-{2-[2-(2-{5-[({[4-({[(4S,5R,6R)-2-CARBOXY-5-ACETAMIDO-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXAN-2-YL]OXY}METHYL)PHENYL]CARBAMOYL}METHYL)CARBAMOYL]PENTANAMIDO}ACETAMIDO)ACETAMIDO]ACETAMIDO}ACETAMIDO)ACETAMIDO]ACETAMIDO}ACETAMIDO)-2,2-BIS[(2-{2-[2-(2-{2-[2-(2-{5-[({[4-({[(4S,5R,6R)-2-CARBOXY-5-ACETAMIDO-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXAN-2-YL]OXY}METHYL)PHENYL]CARBAMOYL}METHYL)CARBAMOYL]PENTANAMIDO}ACETAMIDO)ACETAMIDO]ACETAMIDO}ACETAMIDO)ACETAMIDO]ACETAMIDO}ACETAMIDO)METHYL]PROPYL]CARBAMOYL}METHYL)CARBAMOYL]METHYL}CARBAMOYL)METHYL]CARBAMOYL}METHYL)CARBAMOYL]METHYL}CARBAMOYL)METHYL]CARBAMOYL}METHYL)CARBAMOYL]PENTANAMIDO}ACETAMIDO)PHENYL]METHOXY}-5-\nACETAMIDO-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID", "inchikey": "XONBRAFXNNAKFJ-XEETZVETSA-N", "inchi": "InChI=1S/C165H240N44O76/c1-85(214)202-145-97(218)37-162(157(270)271,282-153(145)149(266)101(222)73-210)278-77-89-21-29-93(30-22-89)206-141(262)69-170-109(230)17-9-5-13-105(226)166-41-113(234)174-45-117(238)178-49-121(242)182-53-125(246)186-57-129(250)190-61-133(254)194-65-137(258)198-81-161(82-199-138(259)66-195-134(255)62-191-130(251)58-187-126(247)54-183-122(243)50-179-118(239)46-175-114(235)42-167-106(227)14-6-10-18-110(231)171-70-142(263)207-94-31-23-90(24-32-94)78-279-163(158(272)273)38-98(219)146(203-86(2)215)154(283-163)150(267)102(223)74-211,83-200-139(260)67-196-135(256)63-192-131(252)59-188-127(248)55-184-123(244)51-180-119(240)47-176-115(236)43-168-107(228)15-7-11-19-111(232)172-71-143(264)208-95-33-25-91(26-34-95)79-280-164(159(274)275)39-99(220)147(204-87(3)216)155(284-164)151(268)103(224)75-212)84-201-140(261)68-197-136(257)64-193-132(253)60-189-128(249)56-185-124(245)52-181-120(241)48-177-116(237)44-169-108(229)16-8-12-20-112(233)173-72-144(265)209-96-35-27-92(28-36-96)80-281-165(160(276)277)40-100(221)148(205-88(4)217)156(285-165)152(269)104(225)76-213/h21-36,97-104,145-156,210-213,218-225,266-269H,5-20,37-84H2,1-4H3,(H,166,226)(H,167,227)(H,168,228)(H,169,229)(H,170,230)(H,171,231)(H,172,232)(H,173,233)(H,174,234)(H,175,235)(H,176,236)(H,177,237)(H,178,238)(H,179,239)(H,180,240)(H,181,241)(H,182,242)(H,183,243)(H,184,244)(H,185,245)(H,186,246)(H,187,247)(H,188,248)(H,189,249)(H,190,250)(H,191,251)(H,192,252)(H,193,253)(H,194,254)(H,195,255)(H,196,256)(H,197,257)(H,198,258)(H,199,259)(H,200,260)(H,201,261)(H,202,214)(H,203,215)(H,204,216)(H,205,217)(H,206,262)(H,207,263)(H,208,264)(H,209,265)(H,270,271)(H,272,273)(H,274,275)(H,276,277)/t97-,98-,99-,100-,101+,102+,103+,104+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,161?,162?,163?,164?,165?/m0/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](O)CC(OCc2ccc(NC(=O)CNC(=O)CCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCC(=O)NCC(=O)Nc3ccc(COC4(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O4)[C@H](O)[C@H](O)CO)C(=O)O)cc3)(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCC(=O)NCC(=O)Nc5ccc(COC6(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O6)[C@H](O)[C@H](O)CO)C(=O)O)cc5)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCC(=O)NCC(=O)Nc7ccc(COC8(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O8)[C@H](O)[C@H](O)CO)C(=O)O)cc7)cc2)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O"}, {"compound_id": 3455960, "pref_name": "2-(4,6-DIMETHYLPYRIMIDIN-2-YL)-3-METHYL-4,5,6,7-TETRAHYDRO-2H-INDAZOLE", "inchikey": "DWZMFYARTYAIOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4/c1-9-8-10(2)16-14(15-9)18-11(3)12-6-4-5-7-13(12)17-18/h8H,4-7H2,1-3H3", "smiles": "Cc1cc(C)nc(n1)n2nc3CCCCc3c2C"}, {"compound_id": 2124100, "pref_name": "GENTIAN VIOLET", "inchikey": "ZXJXZNDDNMQXFV-UHFFFAOYSA-M", "inchi": "InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1", "smiles": "CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]"}, {"compound_id": 3193055, "pref_name": "1-METHYLPROPYL CYANOACETATE", "inchikey": "IIVQCYBAMCISPI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NO2/c1-3-6(2)10-7(9)4-5-8/h6H,3-4H2,1-2H3", "smiles": "N#CCC(=O)OC(C)CC"}, {"compound_id": 3194184, "pref_name": "4-METHYL-6-(2,4,4-TRIMETHYLPENTYL)-2H-PYRAN-2-ONE", "inchikey": "LMCDKONPVQNISE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-10-6-12(16-13(15)8-10)7-11(2)9-14(3,4)5/h6,8,11H,7,9H2,1-5H3", "smiles": "CC(CC1=CC(=CC(=O)O1)C)CC(C)(C)C"}, {"compound_id": 3443349, "pref_name": "1-[6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(4-METHYLPHENYL)THIOUREA", "inchikey": "GAVZYIMOWJRIKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19ClN4O3S/c1-13-4-6-14(7-5-13)26-23(32)27-22(31)17-12-28(9-10-29)20-15-3-2-8-25-19(15)18(24)11-16(20)21(17)30/h2-8,11-12,29H,9-10H2,1H3,(H2,26,27,31,32)", "smiles": "Cc1ccc(NC(=S)NC(=O)C2=CN(CCO)c3c(cc(Cl)c4ncccc34)C2=O)cc1"}, {"compound_id": 3434220, "pref_name": "6-(((6-CHLOROPYRIDIN-3-YL)METHYL)(ETHYL)AMINO)-1-METHYL-5-NITRO-1,2,3,4-TETRAHYDROPYRIDIN-2-OL", "inchikey": "RCBHOYHHJJUMPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19ClN4O3/c1-3-18(9-10-4-6-12(15)16-8-10)14-11(19(21)22)5-7-13(20)17(14)2/h4,6,8,13,20H,3,5,7,9H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CCC(O)N2C)[N+](=O)[O-]"}, {"compound_id": 3208064, "pref_name": "2,4-DIFLUOROBENZOYL CHLORIDE", "inchikey": "JSWRVDNTKPAJLB-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClF2O/c8-7(11)5-2-1-4(9)3-6(5)10/h1-3H", "smiles": "O=C(Cl)C1=CC=C(F)C=C1F"}, {"compound_id": 3193461, "pref_name": "TERT-BUTYL ACRYLATE", "inchikey": "ISXSCDLOGDJUNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3", "smiles": "CC(C)(C)OC(=O)C=C"}, {"compound_id": 3246736, "pref_name": "3,4-DICHLORO-5-HYDROXYFURAN-2(5H)-ONE", "inchikey": "ZAKLKBFCSHJIRI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H2Cl2O3/c5-1-2(6)4(8)9-3(1)7/h3,7H", "smiles": "O=C1OC(O)C(Cl)=C1Cl"}, {"compound_id": 2323926, "pref_name": "DERAZANTINIB", "inchikey": "KPJDVVCDVBFRMU-AREMUKBSSA-N", "inchi": "InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)/t26-/m1/s1", "smiles": "COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)c1"}, {"compound_id": 3219643, "pref_name": "2-(TERT-BUTYLTHIO)ETHYLAMMONIUM CHLORIDE", "inchikey": "YJAKJFWAOKKUJK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15NS.ClH/c1-6(2,3)8-5-4-7;/h4-5,7H2,1-3H3;1H", "smiles": "[Cl-].S(CC[NH3+])C(C)(C)C"}, {"compound_id": 3199668, "pref_name": "METHYL A-METHYL-DL-TYROSINATE HYDROCHLORIDE", "inchikey": "OOVDEPZODSXAMU-RFVHGSKJSA-N", "inchi": "InChI=1/C11H15NO3.ClH/c1-11(12,10(14)15-2)7-8-3-5-9(13)6-4-8;/h3-6,13H,7,12H2,1-2H3;1H", "smiles": "Cl.O=C(OC)C(N)(C)CC1=CC=C(O)C=C1"}, {"compound_id": 3448679, "pref_name": "6-F-D-DIBOA", "inchikey": "LGSRGAGHVDOILK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6FNO3/c9-5-1-2-7-6(3-5)10(12)8(11)4-13-7/h1-3,12H,4H2", "smiles": "ON1C(=O)COc2ccc(F)cc12"}, {"compound_id": 3213660, "pref_name": "4-(TERTBUTYL)-2-HYDROXYCYCLOHEXYL-2-METHYLPROP-2-ENOATE", "inchikey": "JZUCDZZFJRODNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O3/c1-9(2)13(16)17-12-7-6-10(8-11(12)15)14(3,4)5/h10-12,15H,1,6-8H2,2-5H3", "smiles": "CC(=C)C(=O)OC1CCC(CC1O)C(C)(C)C"}, {"compound_id": 3428796, "pref_name": "5-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-ETHYL-1-PROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ", "inchikey": "QYTPZZTZALRBLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N6O2/c1-3-13-29-20(21(23(30)31)19(4-2)26-29)14-15-9-11-16(12-10-15)17-7-5-6-8-18(17)22-24-27-28-25-22/h5-12H,3-4,13-14H2,1-2H3,(H,30,31)(H,24,25,27,28)", "smiles": "CCCn1nc(CC)c(C(=O)O)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3232078, "pref_name": "2-AMINO-4-METHYLBENZOPHENONE", "inchikey": "YINYAGBOKBLJHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-10-7-8-12(13(15)9-10)14(16)11-5-3-2-4-6-11/h2-9H,15H2,1H3", "smiles": "Cc1ccc(C(=O)c2ccccc2)c(N)c1"}, {"compound_id": 3259347, "pref_name": "8-AZAGUANINE", "inchikey": "LPXQRXLUHJKZIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)", "smiles": "Nc1nc(=O)c2n[nH][nH]c2n1"}, {"compound_id": 3218612, "pref_name": "4-(2,2-DICHLOROCYCLOPROPYL)PHENYL ACETATE", "inchikey": "KOJAPEXFANADPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10Cl2O2/c1-7(14)15-9-4-2-8(3-5-9)10-6-11(10,12)13/h2-5,10H,6H2,1H3", "smiles": "CC(=O)Oc1ccc(cc1)C1CC1(Cl)Cl"}, {"compound_id": 2320622, "pref_name": "SCH-486757", "inchikey": "MQWMHMZNBGQNMT-XHNJZIHCSA-N", "inchi": "InChI=1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2/t16-,17+,24-", "smiles": "O[C@]1(c2ncccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl"}, {"compound_id": 3249904, "pref_name": "9-HYDROXYOCTADECYL DOCOSANOATE", "inchikey": "IGBQVHZKDCXCLW-UHFFFAOYSA-N", "inchi": "InChI=1/C40H80O3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-29-33-37-40(42)43-38-34-30-26-25-28-32-36-39(41)35-31-27-23-10-8-6-4-2/h39,41H,3-38H2,1-2H3", "smiles": "O=C(OCCCCCCCCC(O)CCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3249347, "pref_name": "AMBUCETAMIDE", "inchikey": "WUSAVCGXMSWMQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O2/c1-4-6-12-19(13-7-5-2)16(17(18)20)14-8-10-15(21-3)11-9-14/h8-11,16H,4-7,12-13H2,1-3H3,(H2,18,20)", "smiles": "CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1"}, {"compound_id": 3243593, "pref_name": "2,3,4,5,6,7-HEXAHYDRO-4-ISOPROPYL-2,7-DIMETHYL-1H-INDEN-1-ONE", "inchikey": "LLSSPTISLIDNTK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(13)15/h8-11H,5-7H2,1-4H3", "smiles": "O=C1C2=C(CC1C)C(CCC2C)C(C)C"}, {"compound_id": 3220202, "pref_name": "6-DEOXY-L-GALACTONOLACTONE", "inchikey": "VASLEPDZAKCNJX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3", "smiles": "O=C1OC(C(O)C)C(O)C1O"}, {"compound_id": 3207501, "pref_name": "CYCLOHEXANAMINE, N-(PHENYLMETHYLENE)-", "inchikey": "QKSQEJXIILKPDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2/b14-11-", "smiles": "C1CCC(CC1)N=Cc1ccccc1"}, {"compound_id": 3252761, "pref_name": "PHENOL, 2,2'-METHYLENEBIS[4-(1-METHYL-1-PHENYLETHYL)-", "inchikey": "FXSDWJLBJPYRKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H32O2/c1-30(2,24-11-7-5-8-12-24)26-15-17-28(32)22(20-26)19-23-21-27(16-18-29(23)33)31(3,4)25-13-9-6-10-14-25/h5-18,20-21,32-33H,19H2,1-4H3", "smiles": "CC(C)(c1ccccc1)c1cc(Cc2cc(ccc2O)C(C)(C)c2ccccc2)c(O)cc1"}, {"compound_id": 3214184, "pref_name": "POTASSIUM N-METHYLDITHIOCARBAMATE", "inchikey": "DQRQIQZHRCRSDB-UHFFFAOYSA-M", "inchi": "InChI=1/C2H5NS2.K/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1", "smiles": "[K+].CNC(=S)[S-]"}, {"compound_id": 3434324, "pref_name": "(Z)-1-(4-CHLOROBENZYL)-2-(2-(FURAN-2-YL)-1-NITROVINYL)-4,5-DIHYDRO-1H-IMIDAZOLE HYDROCHLORIC ACID SALT", "inchikey": "MHRTZOUMFRTBOJ-AZJSCORLSA-N", "inchi": "InChI=1S/C16H14ClN3O3.ClH/c17-13-5-3-12(4-6-13)11-19-8-7-18-16(19)15(20(21)22)10-14-2-1-9-23-14;/h1-6,9-10H,7-8,11H2;1H/b15-10-;", "smiles": "Cl.[O-][N+](=O)\\C(=C/c1occc1)\\C2=NCCN2Cc3ccc(Cl)cc3"}, {"compound_id": 3235543, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4,4'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[3-HYDROXY-N-(2-METHOXYPHENYL)-", "inchikey": "KLBVIRPOVIVOLL-UHFFFAOYSA-N", "inchi": "InChI=1/C50H40N6O8/c1-61-41-19-11-9-17-37(41)51-49(59)35-25-31-13-5-7-15-33(31)45(47(35)57)55-53-39-23-21-29(27-43(39)63-3)30-22-24-40(44(28-30)64-4)54-56-46-34-16-8-6-14-32(34)26-36(48(46)58)50(60)52-38-18-10-12-20-42(38)62-2/h5-28,57-58H,1-4H3,(H,51,59)(H,52,60)", "smiles": "O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC=4C=CC(=CC4OC)C5=CC=C(N=NC6=C(O)C(=CC=7C=CC=CC76)C(=O)NC=8C=CC=CC8OC)C(OC)=C5)=C2O"}, {"compound_id": 3440046, "pref_name": "7-(4-FLUOROBENZYLOXY)-4,5-DIHYDROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "MSAPZSSRQHJGJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13FN4O/c17-13-4-1-11(2-5-13)10-22-14-6-7-15-12(9-14)3-8-16-18-19-20-21(15)16/h1-2,4-7,9H,3,8,10H2", "smiles": "Fc1ccc(COc2ccc3c(CCc4nnnn34)c2)cc1"}, {"compound_id": 3206597, "pref_name": "6-((3-CHLOROPROPYL)AMINO)-1,3-DIMETHYLURACIL", "inchikey": "RPYBDDBZRQGARJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14ClN3O2/c1-12-7(11-5-3-4-10)6-8(14)13(2)9(12)15/h6,11H,3-5H2,1-2H3", "smiles": "Cn1c(=O)cc(NCCCCl)n(C)c1=O"}, {"compound_id": 3255908, "pref_name": "FENAMIFURIL", "inchikey": "CNANHKGYHBTGAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO5/c15-14(17)11-5-1-2-6-12(11)19-9-13(16)20-8-10-4-3-7-18-10/h1-2,5-6,10H,3-4,7-9H2,(H2,15,17)", "smiles": "NC(=O)c1ccccc1OCC(=O)OCC2CCCO2"}, {"compound_id": 3210943, "pref_name": "BUTANOIC ACID, 3-OXO-, 2-METHYLPROPYL ESTER", "inchikey": "ZYXNLVMBIHVDRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3", "smiles": "CC(C)COC(=O)CC(=O)C"}, {"compound_id": 3456412, "pref_name": "OMPHALOTIN A", "inchikey": "WPUCNJXECMFENT-SNXGSGAFSA-N", "inchi": "InChI=1S/C69H115N13O13/c1-26-43(14)58-62(87)71-35-51(84)76(19)49(33-46-34-70-48-32-30-29-31-47(46)48)61(86)73-54(39(6)7)64(89)80(23)60(45(16)28-3)68(93)78(21)57(42(12)13)69(94)95-82(25)56(41(10)11)65(90)75(18)37-52(85)77(20)55(40(8)9)67(92)81(24)59(44(15)27-2)66(91)74(17)36-50(83)72-53(38(4)5)63(88)79(58)22/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,87)(H,72,83)(H,73,86)/t43-,44-,45-,49-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1", "smiles": "CC[C@H](C)[C@@H]1N(C)C(=O)[C@@H](NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC1=O)C(C)C)C(C)C"}, {"compound_id": 3456804, "pref_name": "5-(2,4-DIMETHYL-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "HJIFNZOEOLPRMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16NO2PS/c1-8-4-5-10(9(2)6-8)11-7-12-15(16,13-3)14-11/h4-6,11H,7H2,1-3H3,(H,12,16)", "smiles": "COP1(=S)NCC(O1)c2ccc(C)cc2C"}, {"compound_id": 3440826, "pref_name": "5-(5-(2-CHLORO-4-(1,1-DIFLUOROETHYL)PHENYL)THIOPHEN-2-YL)-3-(2,6-DIFLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "HTYHKZLZWMMLMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14ClF4N3S/c1-21(25,26)11-6-7-12(13(22)10-11)16-8-9-17(30-16)20-27-19(28-29(20)2)18-14(23)4-3-5-15(18)24/h3-10H,1-2H3", "smiles": "Cn1nc(nc1c2ccc(s2)c3ccc(cc3Cl)C(C)(F)F)c4c(F)cccc4F"}, {"compound_id": 3227408, "pref_name": "5-FURYL-1,2-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE", "inchikey": "PQFBWTHPDGFZBD-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5N3OS/c11-6-7-5(8-9-6)4-2-1-3-10-4/h1-3H,(H2,7,8,9,11)", "smiles": "S=C1N=C(NN1)C=2OC=CC2"}, {"compound_id": 3203801, "pref_name": "5-HEXEN-2-ONE, 5-METHYL-", "inchikey": "VBCIOOKAKHGVMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3", "smiles": "CC(=C)CCC(=O)C"}, {"compound_id": 3442193, "pref_name": "8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYL-2-(2-METHYLBENZYL)PHTHALAZIN-1(2H)-ONE", "inchikey": "HYKGFACRWRTEPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N4O4/c1-14-8-5-6-9-16(14)13-27-22(28)21-17(15(2)26-27)10-7-11-18(21)31-23-24-19(29-3)12-20(25-23)30-4/h5-12H,13H2,1-4H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(Cc4ccccc4C)C(=O)c23)C)n1"}, {"compound_id": 3198842, "pref_name": "5-[(4-CHLOROPHENYL)AZO]SALICYLIC ACID", "inchikey": "ZCRDPWZTENZVQN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9ClN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,(H,18,19)", "smiles": "O=C(O)C1=CC(N=NC2=CC=C(Cl)C=C2)=CC=C1O"}, {"compound_id": 3457188, "pref_name": "(E/Z)-3-(3-METHYL-1-PHENYL-1-BUTENYL)PYRIDINE ", "inchikey": "CVLVXUVBFOUCLA-LFIBNONCSA-N", "inchi": "InChI=1S/C16H17N/c1-13(2)11-16(14-7-4-3-5-8-14)15-9-6-10-17-12-15/h3-13H,1-2H3/b16-11+", "smiles": "CC(C)\\C=C(/c1ccccc1)\\c2cccnc2"}, {"compound_id": 3431099, "pref_name": "(E)-N'-(4-CHLOROBENZYLIDENE)ISONICOTINOHYDRAZIDE ", "inchikey": "AMDRLZATAWMLKJ-CXUHLZMHSA-N", "inchi": "InChI=1S/C13H10ClN3O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11/h1-9H,(H,17,18)/b16-9+", "smiles": "Clc1ccc(\\C=N\\NC(=O)c2ccncc2)cc1"}, {"compound_id": 3199082, "pref_name": "ISOBUTYL NON-2-YNOATE", "inchikey": "TULZIKLJXPEPLR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-4-5-6-7-8-9-10-13(14)15-11-12(2)3/h12H,4-8,11H2,1-3H3", "smiles": "O=C(C#CCCCCCC)OCC(C)C"}, {"compound_id": 3231898, "pref_name": "FENHEXAMID", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)", "smiles": "CC1(CCCCC1)C(=O)Nc1ccc(O)c(Cl)c1Cl"}, {"compound_id": 3192969, "pref_name": "2-(1H-PURIN-6-YLAMINO)ETHANOL", "inchikey": "QFSMBOBIZVSDLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N5O/c13-2-1-8-6-5-7(10-3-9-5)12-4-11-6/h3-4,13H,1-2H2,(H2,8,9,10,11,12)", "smiles": "OCCNc1ncnc2c1[nH]cn2"}, {"compound_id": 3246060, "pref_name": "N-BENZOYL-DL-THREONINE", "inchikey": "IOQIWWTVXOPYQR-NETXQHHPSA-N", "inchi": "InChI=1/C11H13NO4/c1-7(13)9(11(15)16)12-10(14)8-5-3-2-4-6-8/h2-7,9,13H,1H3,(H,12,14)(H,15,16)", "smiles": "O=C(O)C(NC(=O)C=1C=CC=CC1)C(O)C"}, {"compound_id": 3458985, "pref_name": "2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)-3-(NAPHTHALEN-1-YL)PROPANOIC ACID", "inchikey": "KSOASEWBNJYDOA-ANYOKISRSA-N", "inchi": "InChI=1S/C24H30N2O4S/c1-15(2)20(31)21(27)26-24(12-5-6-13-24)23(30)25-19(22(28)29)14-17-10-7-9-16-8-3-4-11-18(16)17/h3-4,7-11,15,19-20,31H,5-6,12-14H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t19?,20-/m0/s1", "smiles": "CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2cccc3ccccc23)C(=O)O"}, {"compound_id": 3225661, "pref_name": "5-OCTEN-2-ONE, 6-METHYL-", "inchikey": "SAXWRVSDVXCTEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O/c1-4-8(2)6-5-7-9(3)10/h6H,4-5,7H2,1-3H3", "smiles": "CCC(C)=CCCC(C)=O"}, {"compound_id": 3430682, "pref_name": "7-(2-(METHOXYIMINO)PROPOXY)-3-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "YBARNPXKIUAWTO-DEDYPNTBSA-N", "inchi": "InChI=1S/C19H17NO4/c1-13(20-22-2)11-23-15-8-9-16-18(10-15)24-12-17(19(16)21)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3/b20-13+", "smiles": "CO\\N=C(/C)\\COc1ccc2C(=O)C(=COc2c1)c3ccccc3"}, {"compound_id": 3459613, "pref_name": "2-AMINO-4-[6-METHYL-2-(4-METHOXYPHENOXY)QUINOLIN-3-YL]-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "VESIAJMNCTYTHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27N3O4/c1-16-5-10-22-17(11-16)12-20(28(32-22)35-19-8-6-18(34-4)7-9-19)25-21(15-30)27(31)36-24-14-29(2,3)13-23(33)26(24)25/h5-12,25H,13-14,31H2,1-4H3", "smiles": "COc1ccc(Oc2nc3ccc(C)cc3cc2C4C(=C(N)OC5=C4C(=O)CC(C)(C)C5)C#N)cc1"}, {"compound_id": 3204725, "pref_name": "BENZENAMINE, 4-NITRO-N,N-BIS(4-NITROPHENYL)-", "inchikey": "LSNJBIDKQIRWRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N4O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12H", "smiles": "[O-][N+](=O)c1ccc(cc1)N(c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3456371, "pref_name": "(E)-3-(2-HYDROXYPHENYL)-1-(PYRAZIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "XVYXYWNMFLBMDF-AATRIKPKSA-N", "inchi": "InChI=1S/C13H10N2O2/c16-12-4-2-1-3-10(12)5-6-13(17)11-9-14-7-8-15-11/h1-9,16H/b6-5+", "smiles": "Oc1ccccc1\\C=C\\C(=O)c2cnccn2"}, {"compound_id": 3448862, "pref_name": "(2-(2,3,4-TRIFLUOROPHENYLIMINO)THIAZOLIDINE-4,4-DIYL)DIMETHANOL", "inchikey": "PLVDAABQUWKALT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3N2O2S/c12-6-1-2-7(9(14)8(6)13)15-10-16-11(3-17,4-18)5-19-10/h1-2,17-18H,3-5H2,(H,15,16)", "smiles": "OCC1(CO)CS\\C(=N/c2ccc(F)c(F)c2F)\\N1"}, {"compound_id": 3429443, "pref_name": "(R)-4-(3-(2-(4-FLUOROPHENYL)-2-OXOETHYLAMINO)BUTYL)BENZAMIDE", "inchikey": "OIWWNWQZJJKBTR-CYBMUJFWSA-N", "inchi": "InChI=1S/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/t13-/m1/s1", "smiles": "C[C@H](CCc1ccc(cc1)C(=O)N)NCC(=O)c2ccc(F)cc2"}, {"compound_id": 3252763, "pref_name": "1,2-DICHLORO-1-METHOXYETHANE", "inchikey": "LXEOQHPAKLYXTH-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6Cl2O/c1-6-3(5)2-4/h3H,2H2,1H3", "smiles": "ClCC(Cl)OC"}, {"compound_id": 3444200, "pref_name": "(E)-4-HYDRAZONO-3-METHYL-2,6-DIPHENYLPIPERIDINE", "inchikey": "WMICHCVBIKKMHS-LTGZKZEYSA-N", "inchi": "InChI=1S/C18H21N3/c1-13-16(21-19)12-17(14-8-4-2-5-9-14)20-18(13)15-10-6-3-7-11-15/h2-11,13,17-18,20H,12,19H2,1H3/b21-16+", "smiles": "CC1C(NC(C/C/1=N\\N)c2ccccc2)c3ccccc3"}, {"compound_id": 3214811, "pref_name": "1-METHOXYDODECANE", "inchikey": "JWCACDSKXWPOFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h3-13H2,1-2H3", "smiles": "CCCCCCCCCCCCOC"}, {"compound_id": 3232801, "pref_name": "[S(R*,R*)]-2-AMINO-1-[P-(METHYLTHIO)PHENYL]PROPANE-1,3-DIOL", "inchikey": "IULJJGJXIGQINK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3", "smiles": "CSc1ccc(cc1)C(O)C(N)CO"}, {"compound_id": 3437994, "pref_name": "4-BROMO-2-((4-METHOXYPHENYLIMINO)METHYL)PHENOL", "inchikey": "TYBHINZUFBWUMY-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H12BrNO2/c1-18-13-5-3-12(4-6-13)16-9-10-8-11(15)2-7-14(10)17/h2-9,17H,1H3/b16-9+", "smiles": "COc1ccc(cc1)\\N=C\\c2cc(Br)ccc2O"}, {"compound_id": 3232753, "pref_name": "DIMETHYLAMINOPROPYL CHLORIDE", "inchikey": "NYYRRBOMNHUCLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12ClN/c1-7(2)5-3-4-6/h3-5H2,1-2H3", "smiles": "CN(C)CCCCl"}, {"compound_id": 3230971, "pref_name": "N-(2-ETHYLHEXYL)NAPHTHALEN-2-AMINE", "inchikey": "PEIBVKBWHHZYQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N/c1-3-5-8-15(4-2)14-19-18-12-11-16-9-6-7-10-17(16)13-18/h6-7,9-13,15,19H,3-5,8,14H2,1-2H3", "smiles": "CCCCC(CC)CNc1ccc2ccccc2c1"}, {"compound_id": 3229954, "pref_name": "9-ACRIDINECARBOXYLIC ACID", "inchikey": "IYRYQBAAHMBIFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)", "smiles": "OC(=O)c1c2ccccc2nc2ccccc12"}, {"compound_id": 3204563, "pref_name": "TRISODIUM NAPHTHALENETRISULPHONATE", "inchikey": "RHZZVWTVJHZKAH-UHFFFAOYSA-K", "inchi": "InChI=1/C10H8O9S3.3Na/c11-20(12,13)8-5-6-3-1-2-4-7(6)9(21(14,15)16)10(8)22(17,18)19;;;/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C=CC=CC2C(=C1S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3435955, "pref_name": "RAC-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-1-YLOXY)METHYL)-6-PHENYL-3-(PHENYLTHIO)PYRAN-2-ONE", "inchikey": "GSZOXZNGNIUWGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22O4S/c29-24-18-28(21-12-3-1-4-13-21,32-27(30)26(24)33-22-14-5-2-6-15-22)19-31-25-17-9-11-20-10-7-8-16-23(20)25/h1-17,29H,18-19H2", "smiles": "OC1=C(Sc2ccccc2)C(=O)OC(COc3cccc4ccccc34)(C1)c5ccccc5"}, {"compound_id": 3226057, "pref_name": "3-O-ACETYL-1,5-ANHYDRO-2-BUTYL-2,4-DIDEOXY-4-METHYLPENTITOL", "inchikey": "XWNKVSFNBVIKJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O3/c1-4-5-6-11-8-14-7-9(2)12(11)15-10(3)13/h9,11-12H,4-8H2,1-3H3", "smiles": "CCCCC1COCC(C)C1OC(C)=O"}, {"compound_id": 3194253, "pref_name": "METIBRIDE", "inchikey": "NRWBCTIORMNETF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O2S2/c1-21(2)26(23,24)17-11-13(9-10-15(17)19)16-12-25-18(22(16)3)20-14-7-5-4-6-8-14/h4-12H,1-3H3", "smiles": "CN(C)[S](=O)(=O)c1cc(ccc1Cl)C2=CSC(=Nc3ccccc3)N2C"}, {"compound_id": 3232465, "pref_name": "ALUMINUM", "inchikey": "XAGFODPZIPBFFR-UHFFFAOYSA-N", "inchi": "InChI=1S/Al", "smiles": "[Al]"}, {"compound_id": 3427670, "pref_name": "CIS-RESVERATROL", "inchikey": "LUKBXSAWLPMMSZ-UPHRSURJSA-N", "inchi": "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-", "smiles": "Oc1ccc(\\C=C/c2cc(O)cc(O)c2)cc1"}, {"compound_id": 3194294, "pref_name": "PYRAZOFURIN", "inchikey": "XESARGFCSKSFID-FLLFQEBCSA-N", "inchi": "InChI=1S/C9H13N3O6/c10-9(17)4-6(15)3(11-12-4)8-7(16)5(14)2(1-13)18-8/h2,5,7-8,13-16H,1H2,(H2,10,17)(H,11,12)/t2-,5-,7-,8+/m1/s1", "smiles": "C([C@@H]1[C@H]([C@H]([C@@H](O1)C2=NNC(=C2O)C(=O)N)O)O)O"}, {"compound_id": 3437002, "pref_name": "1-ACETYL-5-(2-METHOXYPHENYL)-3-(4-MORPHOLINOPHENYL)-4, 5-DIHYDRO-1H-PYRAZOLE", "inchikey": "ISCQGDUQTYCHFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O3/c1-16(26)25-21(19-5-3-4-6-22(19)27-2)15-20(23-25)17-7-9-18(10-8-17)24-11-13-28-14-12-24/h3-10,21H,11-15H2,1-2H3", "smiles": "COc1ccccc1C2CC(=NN2C(=O)C)c3ccc(cc3)N4CCOCC4"}, {"compound_id": 3233866, "pref_name": "2,2-DIHYDROPEROXYBUTANE", "inchikey": "GIHSGBFMYFAEDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O4/c1-3-4(2,7-5)8-6/h5-6H,3H2,1-2H3", "smiles": "CCC(C)(OO)OO"}, {"compound_id": 3447938, "pref_name": "N-ACETYL-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UBCSCBHQEPFISF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N3O4/c1-6-27-11-9-18-7-8-20(15(2)13-18)28-12-10-24(17(4)25)21(26)19-14-16(3)22-23(19)5/h7-8,13-14H,6,9-12H2,1-5H3", "smiles": "CCOCCc1ccc(OCCN(C(=O)C)C(=O)c2cc(C)nn2C)c(C)c1"}, {"compound_id": 3195482, "pref_name": "PTERIDIN-4-OL", "inchikey": "UWWUXWWWOUNMKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)", "smiles": "O=c1nc[nH]c2c1nccn2"}, {"compound_id": 3446145, "pref_name": "N1-[(2-OXO-1,2,4A,5,6,7,8,8A-OCTAHYDROQUINOXALIN-3-YL)-METHYL-CARBONYL]-N4-ALLYLTHIOSEMICARBAZIDE", "inchikey": "BZCWVPYKZKCVRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N5O2S/c1-2-7-15-14(22)19-18-12(20)8-11-13(21)17-10-6-4-3-5-9(10)16-11/h2,9-10H,1,3-8H2,(H,17,21)(H,18,20)(H2,15,19,22)", "smiles": "C=CCNC(=S)NNC(=O)CC1=NC2CCCCC2NC1=O"}, {"compound_id": 3442764, "pref_name": "2-STYRYL-3-(5-P-TOLYL-1,3,4-OXADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "UTUREKOFIUBEJT-DTQAZKPQSA-N", "inchi": "InChI=1S/C25H18N4O2/c1-17-11-14-19(15-12-17)23-27-28-25(31-23)29-22(16-13-18-7-3-2-4-8-18)26-21-10-6-5-9-20(21)24(29)30/h2-16H,1H3/b16-13+", "smiles": "Cc1ccc(cc1)c2oc(nn2)N3C(=Nc4ccccc4C3=O)\\C=C\\c5ccccc5"}, {"compound_id": 3258180, "pref_name": "8-AMINO-5-[(2-METHOXY-4-NITROPHENYL)AZO]-2-NAPHTHOL", "inchikey": "PQAXKPIDVBMZJN-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N4O4/c1-25-17-8-10(21(23)24)2-6-16(17)20-19-15-7-5-14(18)13-9-11(22)3-4-12(13)15/h2-9,22H,18H2,1H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC=2C=CC(N)=C3C=C(O)C=CC23)C(OC)=C1"}, {"compound_id": 3249652, "pref_name": "OXAMYL", "inchikey": "KZAUOCCYDRDERY-UITAMQMPSA-N", "inchi": "InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-", "smiles": "CNC(=O)ON=C(/SC)C(=O)N(C)C"}, {"compound_id": 3444887, "pref_name": "1,3-DIMETHYL-5-(3-(4-OXO-4H-CHROMEN-2-YL)BENZYLIDENE)-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "PLNQMWHTCZYIFX-LFIBNONCSA-N", "inchi": "InChI=1S/C21H16N2O3S/c1-22-16(20(25)23(2)21(22)27)11-13-6-5-7-14(10-13)19-12-17(24)15-8-3-4-9-18(15)26-19/h3-12H,1-2H3/b16-11+", "smiles": "CN1C(=S)N(C)\\C(=C\\c2cccc(c2)C3=CC(=O)c4ccccc4O3)\\C1=O"}, {"compound_id": 3458507, "pref_name": "N'-BIS-[6-(2-PYRIDINEDIAZENYL)-7-HYDROXY-4-METHYL-2H-2-CHROMEN-2-YLIDENE]ETHYLENEDIAMINE", "inchikey": "ORDZMERTHMFYIT-HKTOSYHJSA-N", "inchi": "InChI=1S/C32H26N8O4/c1-19-17-27(43-31-21(19)9-11-23(41)29(31)39-37-25-7-3-5-13-33-25)35-15-16-36-28-18-20(2)22-10-12-24(42)30(32(22)44-28)40-38-26-8-4-6-14-34-26/h3-14,17-18,41-42H,15-16H2,1-2H3/b35-27-,36-28-,39-37+,40-38+", "smiles": "CC1=C\\C(=N\\CC\\N=C\\2/Oc3c(ccc(O)c3N=Nc4ccccn4)C(=C2)C)\\Oc5c1ccc(O)c5N=Nc6ccccn6"}, {"compound_id": 3253088, "pref_name": "PIROGLIRIDE", "inchikey": "UFJFKQGRZLHOBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N4/c1-19-11-7-10-15(19)18-16(20-12-5-6-13-20)17-14-8-3-2-4-9-14/h2-4,8-9H,5-7,10-13H2,1H3", "smiles": "CN1CCCC1=NC(=Nc2ccccc2)N3CCCC3"}, {"compound_id": 3203226, "pref_name": "3-(3-AMINO-3-OXOPROPYL)-2-[[4-[BIS(2-CHLOROETHYL)AMINO]PHENYL]AZO]-6-METHOXYBENZOTHIAZOLIUM CHLORIDE", "inchikey": "VZOOHWGPNLPIHR-UHFFFAOYSA-N", "inchi": "InChI=1/C21H23Cl2N5O2S.ClH/c1-30-17-6-7-18-19(14-17)31-21(28(18)11-8-20(24)29)26-25-15-2-4-16(5-3-15)27(12-9-22)13-10-23;/h2-7,14H,8-13H2,1H3,(H-,24,29);1H", "smiles": "[Cl-].O=C(N)CC[N+]1=C(N=NC2=CC=C(C=C2)N(CCCl)CCCl)SC=3C=C(OC)C=CC31"}, {"compound_id": 3430604, "pref_name": "4-(3'-METHOXYPHENYLAMINO)-L-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID ", "inchikey": "RREMYBUOZONATG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O3/c1-27-15-9-5-6-13(10-15)23-18-16-12-22-24(14-7-3-2-4-8-14)19(16)21-11-17(18)20(25)26/h2-12H,1H3,(H,21,23)(H,25,26)", "smiles": "COc1cccc(Nc2c(cnc3c2cnn3c4ccccc4)C(=O)O)c1"}, {"compound_id": 3252818, "pref_name": "BENTIPIMINE", "inchikey": "KIPJSVIZACGFEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H31ClN2S/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3", "smiles": "Cc1ccccc1CN2CCN(CCSC(c3ccccc3)c4ccccc4Cl)CC2"}, {"compound_id": 3203459, "pref_name": "1,2,3,5-TETRAMETHYLBENZENE", "inchikey": "BFIMMTCNYPIMRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3", "smiles": "Cc1cc(C)c(C)c(C)c1"}, {"compound_id": 2128548, "pref_name": "TRIMEBUTINE", "inchikey": "LORDFXWUHHSAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3", "smiles": "CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C"}, {"compound_id": 3226133, "pref_name": "7-CHLORO-5-(2-FLUOROPHENYL)-1,3-DIHYDRO-3-HYDROXY-1-METHYL-2H-1,4-BENZODIAZEPIN-2-ONE", "inchikey": "RMFYWNFETXNTIQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3", "smiles": "O=C1N(C=2C=CC(Cl)=CC2C(=NC1O)C=3C=CC=CC3F)C"}, {"compound_id": 3215615, "pref_name": "3-(2-CARBOXYETHYL)-2-[2-[(5-CHLORO-3-ETHYL-3H-BENZOTHIAZOL-2-ILIDENE)METHYL]BUT-1-ENYL]-6-METHOXY-5-METHYLBENZOTHIAZOLIUM IODIDE", "inchikey": "PTPIQPCMCZGZED-UHFFFAOYSA-O", "inchi": "InChI=1S/C26H27ClN2O3S2/c1-5-17(12-24-28(6-2)20-14-18(27)7-8-22(20)33-24)13-25-29(10-9-26(30)31)19-11-16(3)21(32-4)15-23(19)34-25/h7-8,11-15H,5-6,9-10H2,1-4H3/p+1", "smiles": "[I-].CCN1C(Sc2ccc(Cl)cc12)=CC(CC)=Cc3sc4cc(OC)c(C)cc4[n+]3CCC(O)=O"}, {"compound_id": 3214749, "pref_name": "4-MORPHOLINEPROPANAMINE", "inchikey": "UIKUBYKUYUSRSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2", "smiles": "NCCCN1CCOCC1"}, {"compound_id": 2323844, "pref_name": "PYRROLE", "inchikey": "KAESVJOAVNADME-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H", "smiles": "c1cc[nH]c1"}, {"compound_id": 2126869, "pref_name": "GLYCERYL TRIOLEATE", "inchikey": "PHYFQTYBJUILEZ-IUPFWZBJSA-N", "inchi": "InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC"}, {"compound_id": 3249067, "pref_name": "N-(3-THIENYLMETHYL)PYRIDIN-2-AMINE", "inchikey": "FFWIYCMLEXESOW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10N2S/c1-2-5-11-10(3-1)12-7-9-4-6-13-8-9/h1-6,8H,7H2,(H,11,12)", "smiles": "N=1C=CC=CC1NCC2=CSC=C2"}, {"compound_id": 3201025, "pref_name": "AMANTANIUM BROMIDE", "inchikey": "NMRJDSZFSHRJHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H46NO2/c1-4-5-6-7-8-9-10-11-12-26(2,3)13-14-28-24(27)25-18-21-15-22(19-25)17-23(16-21)20-25/h21-23H,4-20H2,1-3H3/q+1", "smiles": "[Br-].CCCCCCCCCC[N+](C)(C)CCOC(=O)C12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3196930, "pref_name": "BENZOYLHYPACONINE", "inchikey": "MDFCJNFOINXVSU-SQZQQIIISA-N", "smiles": "CN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC"}, {"compound_id": 3219719, "pref_name": "1H-ISOINDOL-1-ONE, 3,3'-[(2-CHLORO-1,4-PHENYLENE)DINITRILO]BIS[2,3-DIHYDRO-", "inchikey": "GWSHBPLYIXCKGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13ClN4O2/c23-17-11-12(24-19-13-5-1-3-7-15(13)21(28)26-19)9-10-18(17)25-20-14-6-2-4-8-16(14)22(29)27-20/h1-11H,(H,24,26,28)(H,25,27,29)", "smiles": "Clc1cc(NC2=NC(=O)c3c2cccc3)ccc1NC1=NC(=O)c2c1cccc2"}, {"compound_id": 3434905, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[3-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "UERXMDSJDBWTBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F4IN2O2/c1-18(2,3)26-17(28)15-13(5-4-6-14(15)24)16(27)25-12-8-10(19(21,22)23)7-11(20)9-12/h4-9H,1-3H3,(H,25,27)(H,26,28)", "smiles": "CC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2cc(F)cc(c2)C(F)(F)F"}, {"compound_id": 3250728, "pref_name": "1,1'-(CHLOROMETHYLENE)BIS[4-FLUOROBENZENE]", "inchikey": "FHPNLCLHMNPLEW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9ClF2/c14-13(9-1-5-11(15)6-2-9)10-3-7-12(16)8-4-10/h1-8,13H", "smiles": "FC1=CC=C(C=C1)C(Cl)C2=CC=C(F)C=C2"}, {"compound_id": 3256077, "pref_name": "2-METHYLQUINOLINE-4-CARBOXAMIDE", "inchikey": "GPTOAZYKFYMYMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O/c1-7-6-9(11(12)14)8-4-2-3-5-10(8)13-7/h2-6H,1H3,(H2,12,14)", "smiles": "Cc1cc(C(N)=O)c2ccccc2n1"}, {"compound_id": 3460975, "pref_name": "(PHENYLAMINO)METHYLENEDIPHOSPHONIC ACID", "inchikey": "XVNZXEWQQDCZSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)8-6-4-2-1-3-5-6/h1-5,7-8H,(H2,9,10,11)(H2,12,13,14)", "smiles": "OP(=O)(O)C(Nc1ccccc1)P(=O)(O)O"}, {"compound_id": 3454322, "pref_name": "2-CHLORO-N-(3-ETHOXYPHENYL)NICOTINAMIDE", "inchikey": "YDVVPGUQVICPGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O2/c1-2-19-11-6-3-5-10(9-11)17-14(18)12-7-4-8-16-13(12)15/h3-9H,2H2,1H3,(H,17,18)", "smiles": "CCOc1cccc(NC(=O)c2cccnc2Cl)c1"}, {"compound_id": 3239404, "pref_name": "TRIS(M-NITROPHENYL)PHOSPHINE OXIDE", "inchikey": "FWOBSCMZCLNISM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12N3O7P/c22-19(23)13-4-1-7-16(10-13)29(28,17-8-2-5-14(11-17)20(24)25)18-9-3-6-15(12-18)21(26)27/h1-12H", "smiles": "[O-][N+](=O)c1cc(ccc1)P(=O)(c1cc(ccc1)[N+](=O)[O-])c1cc(ccc1)[N+](=O)[O-]"}, {"compound_id": 3196353, "pref_name": "1-ACETOXY-4-DIETHYLAMINO-2-BUTYNE", "inchikey": "AQEDWWHCJSXKHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO2/c1-4-11(5-2)8-6-7-9-13-10(3)12/h4-5,8-9H2,1-3H3", "smiles": "CCN(CC)CC#CCOC(C)=O"}, {"compound_id": 3446659, "pref_name": "N-CYCLOHEXYL-N-ETHYL-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "QNQCVKDGMCJMHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26F3N3O2/c1-3-27(17-10-5-4-6-11-17)20(28)18-13-26(2)25-19(18)29-14-15-8-7-9-16(12-15)21(22,23)24/h7-9,12-13,17H,3-6,10-11,14H2,1-2H3", "smiles": "CCN(C1CCCCC1)C(=O)c2cn(C)nc2OCc3cccc(c3)C(F)(F)F"}, {"compound_id": 3443154, "pref_name": "(3-(PYRIDIN-2-YL)-5-O-TOLYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE", "inchikey": "XPATUSNQYPUKRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18N4O/c1-15-6-2-3-7-17(15)20-14-19(18-8-4-5-11-23-18)24-25(20)21(26)16-9-12-22-13-10-16/h2-13,20H,14H2,1H3", "smiles": "Cc1ccccc1C2CC(=NN2C(=O)c3ccncc3)c4ccccn4"}, {"compound_id": 3235213, "pref_name": "BENZYLBIS(2-ETHYLHEXYL)METHYLAMMONIUM CHLORIDE", "inchikey": "BQQCAPXEKWTBKD-UHFFFAOYSA-M", "inchi": "InChI=1/C24H44N.ClH/c1-6-10-15-22(8-3)19-25(5,20-23(9-4)16-11-7-2)21-24-17-13-12-14-18-24;/h12-14,17-18,22-23H,6-11,15-16,19-21H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCC(CC)C[N+](C)(CC(CC)CCCC)Cc1ccccc1"}, {"compound_id": 3261688, "pref_name": "SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 5-AMINO-3',6'-DIHYDROXY-", "inchikey": "GZAJOEGTZDUSKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2", "smiles": "Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12"}, {"compound_id": 3238922, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-[[2-AMINO-4-HYDROXY-5-[(2-HYDROXY-3,5-DINITROPHENYL)AZO]-3-[(4-NITROPHENYL)AZO]PHENYL]AZO]-5-HYDROXY-", "inchikey": "RPJPUAFITPRDCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H18N10O15S2/c29-25-19(32-31-18-9-16(54(48,49)50)5-12-6-17(55(51,52)53)10-23(39)24(12)18)11-21(28(41)26(25)35-30-13-1-3-14(4-2-13)36(42)43)34-33-20-7-15(37(44)45)8-22(27(20)40)38(46)47/h1-11,39-41H,29H2,(H,48,49,50)(H,51,52,53)/b32-31+,34-33+,35-30+", "smiles": "Nc1c(N=Nc2ccc(cc2)[N+](=O)[O-])c(O)c(cc1N=Nc1c2c(O)cc(cc2cc(c1)S(=O)(=O)O)S(=O)(=O)O)N=Nc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3440677, "pref_name": "5-(5-(4-(2-BROMO-1,1,2-TRIFLUOROETHOXY)PHENYL)-3-CHLOROTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "YCYBGBNKJQXOJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12BrCl2F4N3OS/c1-31-19(29-18(30-31)16-12(23)3-2-4-14(16)25)17-13(24)9-15(33-17)10-5-7-11(8-6-10)32-21(27,28)20(22)26/h2-9,20H,1H3", "smiles": "Cn1nc(nc1c2sc(cc2Cl)c3ccc(OC(F)(F)C(F)Br)cc3)c4c(F)cccc4Cl"}, {"compound_id": 3245637, "pref_name": "2-BUTENE", "inchikey": "IAQRGUVFOMOMEM-ONEGZZNKSA-N", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+", "smiles": "CC=CC"}, {"compound_id": 3194648, "pref_name": "CHOLESTERYL 9-HEXADECENOATE", "inchikey": "HODJWNWCVNUPAQ-ZCORLQAUSA-N", "inchi": "InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12+/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1", "smiles": "CCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C"}, {"compound_id": 3228482, "pref_name": "(TRIMETHOXYSILYL)ANILINE", "inchikey": "XWQDPPJDXCZWQE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H15NO3Si/c1-11-14(12-2,13-3)9-7-5-4-6-8(9)10/h4-7H,10H2,1-3H3", "smiles": "O(C)[Si](OC)(OC)C=1C=CC=CC1N"}, {"compound_id": 3212554, "pref_name": "3,3'-THIODIPROPANOL", "inchikey": "QRQVZZMTKYXEKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2S/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2", "smiles": "C(CO)CSCCCO"}, {"compound_id": 3456300, "pref_name": "2-(2-(4-(3,5-DICHLOROPYRIDIN-2-YLOXY)PHENOXY)-N-METHYLPROPANAMIDOOXY)ACETIC ACID", "inchikey": "VKBPYIRSHWJVBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2O6/c1-10(17(24)21(2)25-9-15(22)23)26-12-3-5-13(6-4-12)27-16-14(19)7-11(18)8-20-16/h3-8,10H,9H2,1-2H3,(H,22,23)", "smiles": "CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N(C)OCC(=O)O"}, {"compound_id": 3239694, "pref_name": "ISOPROPYL CHLOROACETATE", "inchikey": "VODRWDBLLGYRJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9ClO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3", "smiles": "CC(C)OC(=O)CCl"}, {"compound_id": 3437589, "pref_name": "(2R,3R,4S,5R)-2-(6-(7-HYDROXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "QJGCTOHTASXNLV-UEXBNONGSA-N", "inchi": "InChI=1S/C20H23N5O5/c26-7-14-16(28)17(29)20(30-14)25-9-23-15-18(21-8-22-19(15)25)24-13-3-1-2-10-4-5-11(27)6-12(10)13/h4-6,8-9,13-14,16-17,20,26-29H,1-3,7H2,(H,21,22,24)/t13?,14-,16-,17-,20-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCc5ccc(O)cc45)ncnc23"}, {"compound_id": 3443348, "pref_name": "1-[6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(3-METHYLPHENYL)THIOUREA", "inchikey": "HKGDRBBQTMQMRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19ClN4O3S/c1-13-4-2-5-14(10-13)26-23(32)27-22(31)17-12-28(8-9-29)20-15-6-3-7-25-19(15)18(24)11-16(20)21(17)30/h2-7,10-12,29H,8-9H2,1H3,(H2,26,27,31,32)", "smiles": "Cc1cccc(NC(=S)NC(=O)C2=CN(CCO)c3c(cc(Cl)c4ncccc34)C2=O)c1"}, {"compound_id": 3453364, "pref_name": "N-(2-METHYL-4-NITROPHENYL)-4-NITROBENZENESULFONAMIDE", "inchikey": "WCUGPZSDLFZIMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O6S/c1-9-8-11(16(19)20)4-7-13(9)14-23(21,22)12-5-2-10(3-6-12)15(17)18/h2-8,14H,1H3", "smiles": "Cc1cc(ccc1NS(=O)(=O)c2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3251778, "pref_name": "N-(2-((2-((2-AMINOETHYL)AMINO)ETHYL)AMINO)ETHYL)HEXADECAN-1-AMIDE", "inchikey": "VHZCVFYXWVNUHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H48N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27)26-21-20-25-19-18-24-17-16-23/h24-25H,2-21,23H2,1H3,(H,26,27)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCNCCNCCN"}, {"compound_id": 3460763, "pref_name": "3-(4-CHLOROPHENYL)-2-(4-PHENYL-2-(PIPERAZIN-1-YL)THIAZOL-5-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "PEBOJABTOMDBPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22ClN5OS/c28-19-10-12-20(13-11-19)33-25(30-22-9-5-4-8-21(22)26(33)34)24-23(18-6-2-1-3-7-18)31-27(35-24)32-16-14-29-15-17-32/h1-13,29H,14-17H2", "smiles": "Clc1ccc(cc1)N2C(=O)c3ccccc3N=C2c4sc(nc4c5ccccc5)N6CCNCC6"}, {"compound_id": 3433087, "pref_name": "3-(ETHYL AMINO)-5-METHOXY-2-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "CZXPQYUVABCHRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO3/c1-4-15-12-8(2)13(16)9-6-5-7-10(18-3)11(9)14(12)17/h5-7,15H,4H2,1-3H3", "smiles": "CCNC1=C(C)C(=O)c2cccc(OC)c2C1=O"}, {"compound_id": 3457171, "pref_name": "3-NITRO-N-(3-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "CXROFFBCQOOZMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O6S/c16-14(17)10-4-1-3-9(7-10)13-22(20,21)12-6-2-5-11(8-12)15(18)19/h1-8,13H", "smiles": "[O-][N+](=O)c1cccc(NS(=O)(=O)c2cccc(c2)[N+](=O)[O-])c1"}, {"compound_id": 3217019, "pref_name": "CYCLOHEX-1-ENE-1-METHYLAMINE", "inchikey": "AYQJCDBGGILQIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N/c8-6-7-4-2-1-3-5-7/h4H,1-3,5-6,8H2", "smiles": "NCC1=CCCCC1"}, {"compound_id": 3193433, "pref_name": "2-[[4-(DIETHYLAMINO)-O-TOLYL]AZO]-3,5-DINITROBENZONITRILE", "inchikey": "OJNGWWKPTBFTPN-UHFFFAOYSA-N", "inchi": "InChI=1/C18H18N6O4/c1-4-22(5-2)14-6-7-16(12(3)8-14)20-21-18-13(11-19)9-15(23(25)26)10-17(18)24(27)28/h6-10H,4-5H2,1-3H3", "smiles": "N#CC=1C=C(C=C(C1N=NC2=CC=C(C=C2C)N(CC)CC)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3443409, "pref_name": "4-[5-(THIOPHEN-2-YL)FURAN-2-YL]BENZAMIDINE", "inchikey": "JMZXONZXMMRWAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2OS/c16-15(17)11-5-3-10(4-6-11)12-7-8-13(18-12)14-2-1-9-19-14/h1-9H,(H3,16,17)", "smiles": "NC(=N)c1ccc(cc1)c2oc(cc2)c3cccs3"}, {"compound_id": 3256032, "pref_name": "1-PROPANOL, 3-(DIMETHYLAMINO)-2,2-DIMETHYL-", "inchikey": "PYEWZDAEJUUIJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO/c1-7(2,6-9)5-8(3)4/h9H,5-6H2,1-4H3", "smiles": "CN(C)CC(C)(C)CO"}, {"compound_id": 3233897, "pref_name": "9-HYDROXYBENZO[A]PYRENE", "inchikey": "GOEJUYABKOTLJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H", "smiles": "c1cc2ccc3cc4C=CC5C(c4c4ccc(c1)c2c34)O5"}, {"compound_id": 3204580, "pref_name": "GLYCINE, N-METHYL-, METHYL ESTER, HYDROCHLORIDE", "inchikey": "HQZMRJBVCVYVQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-5-3-4(6)7-2/h5H,3H2,1-2H3", "smiles": "[Cl-].CNCC(=O)OC.[H+]"}, {"compound_id": 3229972, "pref_name": "SOLANIDINE", "inchikey": "JVKYZPBMZPJNAJ-OQFNDJACSA-N", "inchi": "InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1", "smiles": "CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C"}, {"compound_id": 3211801, "pref_name": "INDRILINE", "inchikey": "KAQPNQMPHIRKJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N/c1-20(2)15-14-19(17-9-4-3-5-10-17)13-12-16-8-6-7-11-18(16)19/h3-13H,14-15H2,1-2H3", "smiles": "CN(C)CCC1(C=Cc2ccccc12)c3ccccc3"}, {"compound_id": 3448421, "pref_name": "CYANOMETHYL N-DIPHENYLPHOSPHORYL-P,P-DIPHENYLPHOSPHINIMIDOTHIOATE", "inchikey": "IMQAJCDNJJICFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N2OP2S/c27-21-22-32-31(25-17-9-3-10-18-25,26-19-11-4-12-20-26)28-30(29,23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20H,22H2", "smiles": "O=P(N=P(SCC#N)(c1ccccc1)c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3210878, "pref_name": "2-[[4-[(2,3-DIMETHOXYPROPYL)ETHYLAMINO]PHENYL]AZO]-6-METHOXY-3-METHYLBENZOTHIAZOLIUM CHLORIDE", "inchikey": "MRPABYXFRYAUII-UHFFFAOYSA-M", "inchi": "InChI=1/C22H29N4O3S.ClH/c1-6-26(14-19(29-5)15-27-3)17-9-7-16(8-10-17)23-24-22-25(2)20-12-11-18(28-4)13-21(20)30-22;/h7-13,19H,6,14-15H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].N(=NC=1SC=2C=C(OC)C=CC2[N+]1C)C3=CC=C(C=C3)N(CC)CC(OC)COC"}, {"compound_id": 3204906, "pref_name": "PROPANE, 2-ISOTHIOCYANATO-2-METHYL-", "inchikey": "ZFWFRTVIIMTOLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3", "smiles": "CC(C)(C)N=C=S"}, {"compound_id": 3236226, "pref_name": "CYCLOPENTANECARBONYL CHLORIDE", "inchikey": "WEPUZBYKXNKSDH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9ClO/c7-6(8)5-3-1-2-4-5/h5H,1-4H2", "smiles": "O=C(Cl)C1CCCC1"}, {"compound_id": 3249775, "pref_name": "ETOXERIDINE", "inchikey": "KJTKYGFGPQSRRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3", "smiles": "CCOC(=O)C1(CCN(CCOCCO)CC1)c1ccccc1"}, {"compound_id": 3435675, "pref_name": "5-CHLORO-4-((TETRAHYDROFURAN-2-YL)METHYL)-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE", "inchikey": "LETVWVWBSXBSDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClNO2S/c14-10-4-1-5-11-13(10)15(12(16)8-18-11)7-9-3-2-6-17-9/h1,4-5,9H,2-3,6-8H2", "smiles": "Clc1cccc2SCC(=O)N(CC3CCCO3)c12"}, {"compound_id": 3237655, "pref_name": "OBERADILOL", "inchikey": "ICQFGAKVDMAKCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30ClN5O3/c1-16-10-23(33)30-31-24(16)17-5-8-20(9-6-17)28-15-25(2,3)29-13-21(32)14-34-22-11-19(26)7-4-18(22)12-27/h4-9,11,16,21,24,28-29,32H,10,13-15H2,1-3H3", "smiles": "CC1CC(=O)NN=C1c2ccc(NCC(C)(C)NCC(O)COc3cc(Cl)ccc3C#N)cc2"}, {"compound_id": 3427401, "pref_name": "1,1,1-TRIFLUORO-3-{[3-(1,1,2,2-TETRAFLUORO-ETHOXY)-BENZYL]-[3-(3-TRIFLUOROMETHOXY-PHENOXY)-PHENYL]-AMINO}-PROPAN-2-OL ", "inchikey": "RVERDNBQXIQXID-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19F10NO4/c26-22(27)24(31,32)39-19-8-1-4-15(10-19)13-36(14-21(37)23(28,29)30)16-5-2-6-17(11-16)38-18-7-3-9-20(12-18)40-25(33,34)35/h1-12,21-22,37H,13-14H2", "smiles": "OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c2cccc(Oc3cccc(OC(F)(F)F)c3)c2)C(F)(F)F"}, {"compound_id": 3221848, "pref_name": "ETHANONE, 2-BROMO-1-TRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL-", "inchikey": "KWCDIRFSULAMOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2/t8-,9+,10-,12-", "smiles": "BrCC(=O)C12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3196135, "pref_name": "IPRONIDAZOLE", "inchikey": "NTAFJUSDNOSFFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3", "smiles": "CC(C)c1ncc(n1C)[N+](=O)[O-]"}, {"compound_id": 3223786, "pref_name": "TRICHLORO-5,10-DIETHOXYVIOLANTHRENE", "inchikey": "ZKTIYNAZFIWRSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H23Cl3O2/c1-3-42-37-22-12-8-6-10-19(22)33-32-25(37)16-15-23-29-27(39)17-26-28-20(18-9-5-7-11-21(18)38(26)43-4-2)13-14-24(30(28)29)34(31(23)32)36(41)35(33)40/h5-17H,3-4H2,1-2H3", "smiles": "CCOc1c2ccccc2c3c(Cl)c(Cl)c4c5ccc6c7ccccc7c(OCC)c8cc(Cl)c(c9ccc1c3c49)c5c68"}, {"compound_id": 3449635, "pref_name": "(R)-6-CHLORO-N2-METHYL-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "AHOWMTLUNICVQC-MRVPVSSYSA-N", "inchi": "InChI=1S/C12H14ClN5/c1-8(9-6-4-3-5-7-9)15-12-17-10(13)16-11(14-2)18-12/h3-8H,1-2H3,(H2,14,15,16,17,18)/t8-/m1/s1", "smiles": "CNc1nc(Cl)nc(N[C@H](C)c2ccccc2)n1"}, {"compound_id": 3219687, "pref_name": "1,1-DIMETHYL-2-PHENYLETHYL 2-BUTENOATE", "inchikey": "OKLPIYCKVVLHCP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h4-10H,11H2,1-3H3", "smiles": "O=C(OC(C)(C)CC=1C=CC=CC1)C=CC"}, {"compound_id": 3246238, "pref_name": "CHLOZOLINATE", "inchikey": "IGUYEXXAGBDLLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3", "smiles": "CCOC(=O)C1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1"}, {"compound_id": 3442576, "pref_name": "(S)-4-(3-(4-(4-(2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)ETHYL)BENZAMIDO)-5-ETHOXY-5-OXOPENTANOYLOXY)PROPOXY)-3-(PHENYLSULFONYL)-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "YMVPGMXLTQGHKN-DEOSSOPVSA-N", "inchi": "InChI=1S/C33H35N7O11S/c1-2-48-32(44)24(36-28(42)21-12-9-20(10-13-21)11-14-22-19-35-27-26(22)29(43)38-33(34)37-27)15-16-25(41)49-17-6-18-50-30-31(40(45)51-39-30)52(46,47)23-7-4-3-5-8-23/h3-5,7-10,12-13,19,24H,2,6,11,14-18H2,1H3,(H,36,42)(H4,34,35,37,38,43)/t24-/m0/s1", "smiles": "CCOC(=O)[C@H](CCC(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c2ccccc2)NC(=O)c3ccc(CCc4c[nH]c5NC(=NC(=O)c45)N)cc3"}, {"compound_id": 3255638, "pref_name": "1,5-BENZOTHIAZEPIN-4(5H)-ONE, 2-METHYL-", "inchikey": "XMCREDZXYDRQBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9NOS/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-6H,1H3,(H,11,12)", "smiles": "CC1=CC(=O)Nc2ccccc2S1"}, {"compound_id": 2324626, "pref_name": "MBC-11", "inchikey": "HUIKCRXUQCSUJS-ZLRZYOKSSA-N", "inchi": "InChI=1S/C11H20N3O14P3/c1-11(18,29(19,20)21)30(22,23)28-31(24,25)26-4-5-7(15)8(16)9(27-5)14-3-2-6(12)13-10(14)17/h2-3,5,7-9,15-16,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,12,13,17)(H2,19,20,21)/t5-,7-,8+,9-,11?/m1/s1", "smiles": "CC(O)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3248361, "pref_name": "4-METHYL-N-PYRIDIN-2-YLMETHYL-BENZENESULFONAMIDE", "inchikey": "UVXVYQURGLFLAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O2S/c1-11-5-7-13(8-6-11)18(16,17)15-10-12-4-2-3-9-14-12/h2-9,15H,10H2,1H3", "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=CC=N2"}, {"compound_id": 3243261, "pref_name": "1,2,3,4,7,7-HEXACHLORO-5-(2,3,4,5-TETRABROMOPHENYL)-BICYCLO[2.2.1]HEPT-2-ENE", "inchikey": "PHYHWKJTYWPNCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H4Br4Cl6/c14-5-1-3(6(15)8(17)7(5)16)4-2-11(20)9(18)10(19)12(4,21)13(11,22)23/h1,4H,2H2", "smiles": "ClC1=C(Cl)C2(Cl)C(CC1(Cl)C2(Cl)Cl)c1cc(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3252959, "pref_name": "CYCLOHEXANAMINE, 4-METHYL-", "inchikey": "KSMVBYPXNKCPAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7-", "smiles": "CC1CCC(N)CC1"}, {"compound_id": 3436339, "pref_name": "2-PROPYL-6-(PROPYLAMINO)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "OVSZTIHBKIDWNH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O2/c1-3-10-19-15-9-8-14-16-12(15)6-5-7-13(16)17(21)20(11-4-2)18(14)22/h5-9,19H,3-4,10-11H2,1-2H3", "smiles": "CCCNc1ccc2C(=O)N(CCC)C(=O)c3cccc1c23"}, {"compound_id": 3254497, "pref_name": "1,1,3-TRICHLOROBUTANE", "inchikey": "GSBUVYHAANRCNO-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7Cl3/c1-3(5)2-4(6)7/h3-4H,2H2,1H3", "smiles": "ClC(Cl)CC(Cl)C"}, {"compound_id": 3429428, "pref_name": "2-(2-(1-(6-METHYLPYRIDAZIN-3-YL)ETHYLIDENE)HYDRAZINYL)BENZO[D]OXAZOLE ", "inchikey": "YTFAEPLEICOJMQ-LICLKQGHSA-N", "inchi": "InChI=1S/C14H13N5O/c1-9-7-8-11(18-16-9)10(2)17-19-14-15-12-5-3-4-6-13(12)20-14/h3-8H,1-2H3,(H,15,19)/b17-10+", "smiles": "C\\C(=N/Nc1oc2ccccc2n1)\\c3ccc(C)nn3"}, {"compound_id": 3258419, "pref_name": "6-FLUOROQUNIOLINE", "inchikey": "RMDCSDVIVXJELQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6FN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H", "smiles": "Fc1ccc2ncccc2c1"}, {"compound_id": 3230252, "pref_name": "DIISOBUTYL HYDROGEN PHOSPHATE", "inchikey": "PVQVJLCMPNEFPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O4P/c1-7(2)5-11-13(9,10)12-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,10)", "smiles": "CC(C)COP(=O)(O)OCC(C)C"}, {"compound_id": 3198029, "pref_name": "4-CHLORO-A-ETHYLBENZYL ALCOHOL", "inchikey": "TXAWBKBMGZKBNN-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3", "smiles": "ClC1=CC=C(C=C1)C(O)CC"}, {"compound_id": 3233488, "pref_name": "N-PHENYLINDAN-2-AMINE", "inchikey": "MHVHCDLCLNXADJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N/c1-2-8-14(9-3-1)16-15-10-12-6-4-5-7-13(12)11-15/h1-9,15-16H,10-11H2", "smiles": "C1C(Cc2c1cccc2)Nc1ccccc1"}, {"compound_id": 3254488, "pref_name": "3,5-DIMETHYL-1H-PYRAZOLE-1-CARBOXAMIDE", "inchikey": "AKRDSDDYNMVKCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O/c1-4-3-5(2)9(8-4)6(7)10/h3H,1-2H3,(H2,7,10)", "smiles": "Cc1nn(C(=O)N)c(C)c1"}, {"compound_id": 3254166, "pref_name": "3,4-XYLYL CHLOROFORMATE", "inchikey": "WRQLVPIQNOJFQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c1-6-3-4-8(5-7(6)2)12-9(10)11/h3-5H,1-2H3", "smiles": "Cc1c(C)cc(OC(=O)Cl)cc1"}, {"compound_id": 3457609, "pref_name": "ACONITANE-8,13,14,15-TETROL,4-(METHOXYMETHYL)-20-METHYL-1,6,16-TRIMETHOXY-14-BENZOATE,HYDROBROMIDE(1-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)", "inchikey": "MIQLJRZMAHBESK-VXRLGRGGSA-N", "inchi": "InChI=1S/C31H43NO9.BrH/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30;/h6-10,17-26,33,35-36H,11-15H2,1-5H3;1H/t17-,18+,19-,20-,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-;/m1./s1", "smiles": "Br.COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](O)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@H]([C@H](OC)[C@H]13)C4N(C)C2"}, {"compound_id": 3261144, "pref_name": "1-(2'-FLUORO[1,1'-BIPHENYL]-4-YL)ETHAN-1-ONE", "inchikey": "PASUFCLLJYIBHP-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11FO/c1-10(16)11-6-8-12(9-7-11)13-4-2-3-5-14(13)15/h2-9H,1H3", "smiles": "O=C(C=1C=CC(=CC1)C=2C=CC=CC2F)C"}, {"compound_id": 3215635, "pref_name": "ETHYL TRANS-2,2,6-TRIMETHYLCYCLOHEXANECARBOXYLATE", "inchikey": "TUEUDXZEBRMJEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h9-10H,5-8H2,1-4H3", "smiles": "CCOC(=O)C1C(C)CCCC1(C)C"}, {"compound_id": 2324471, "pref_name": "PULRODEMSTAT BESILATE", "inchikey": "AWZCBGWZNHQCIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23F2N5O2.C6H6O3S/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31;7-10(8,9)6-4-2-1-3-5-6/h3-6,11-12,17H,7-10,28H2,1-2H3;1-5H,(H,7,8,9)", "smiles": "COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F.O=S(=O)(O)c1ccccc1"}, {"compound_id": 3426805, "pref_name": "(6-ALLYL-5-METHYL-7-METHYLSULFANYL-IMIDAZO[1,2-A]PYRIMIDIN-2-YL)-PHENYL-METHANONE ", "inchikey": "UTKHJWBZINXPIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3OS/c1-4-8-14-12(2)21-11-15(19-18(21)20-17(14)23-3)16(22)13-9-6-5-7-10-13/h4-7,9-11H,1,8H2,2-3H3", "smiles": "CSc1nc2nc(cn2c(C)c1CC=C)C(=O)c3ccccc3"}, {"compound_id": 2322154, "pref_name": "MEBANAZINE", "inchikey": "HHRZAEJMHSGZNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3", "smiles": "CC(NN)c1ccccc1"}, {"compound_id": 3228631, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 4,5,6,7-TETRACHLORO-2-METHYL-", "inchikey": 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"InChI=1S/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+", "smiles": "CC(=CCc1cc(C(=O)\\C=C\\c2ccc(O)cc2)c(O)cc1O)C"}, {"compound_id": 3206093, "pref_name": "2-AMINO-3-(3,4-DIMETHOXYPHENYL)-2-METHYLPROPANENITRILE", "inchikey": "GEFHJACVQBNFFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2/c1-12(14,8-13)7-9-4-5-10(15-2)11(6-9)16-3/h4-6H,7,14H2,1-3H3", "smiles": "COc1ccc(CC(C)(N)C#N)cc1OC"}, {"compound_id": 2324045, "pref_name": "IBREXAFUNGERP", "inchikey": "BODYFEUFKHPRCK-ZCZMVWJSSA-N", "inchi": "InChI=1S/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+/m1/s1", "smiles": "CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O"}, {"compound_id": 3449538, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(2-METHYL-4-OCTYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "HTULNQDSIKQNGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29F2NO/c1-3-4-5-6-7-8-10-18-13-14-19(17(2)15-18)22-16-28-24(27-22)23-20(25)11-9-12-21(23)26/h9,11-15,22H,3-8,10,16H2,1-2H3", "smiles": "CCCCCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(C)c1"}, {"compound_id": 3256814, "pref_name": "BIS(ISOPROPOXY)ALUMINIUM MONO(ACETYLACETONATE)", "inchikey": "ZZSKJAZUZNNTNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7O2.2C3H7O.Al/c1-4(6)3-5(2)7;2*1-3(2)4;/h3H,1-2H3;2*3H,1-2H3;/q;2*-1;+2", "smiles": "CC(C)O[Al](C(C(=O)C)C(=O)C)OC(C)C"}, {"compound_id": 3431821, "pref_name": "(3R,4R)-1-(6-(3-(METHYLSULFONYL)PHENYL)PYRIMIDIN-4-YL)-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE", "inchikey": "GOBIXGZJSMAOFV-QRWLVFNGSA-N", "inchi": 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"InChI=1S/C20H23N7O6.Ca/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29;/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31);/q;+2/p-2/t12?,13-;/m0./s1", "smiles": "Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CN21.[Ca+2]"}, {"compound_id": 3222510, "pref_name": "1-ISOBUTYL-3,5-DIMETHYLHEXYL ACETATE", "inchikey": "HPFLRIHGHUFYEG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-10(2)7-12(5)9-14(8-11(3)4)16-13(6)15/h10-12,14H,7-9H2,1-6H3", "smiles": "O=C(OC(CC(C)C)CC(C)CC(C)C)C"}, {"compound_id": 2132863, "pref_name": "LOTEPREDNOL", "inchikey": "MCKJPJYRCPANCC-XLXYOEISSA-N", "inchi": "InChI=1S/C20H26O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h5,7,9,13-16,22,25H,3-4,6,8,10H2,1-2H3,(H,23,24)/t13-,14-,15-,16+,18-,19-,20-/m0/s1", "smiles": "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)O"}, {"compound_id": 3231797, "pref_name": "ETHYL 2-(M-TERT-BUTYL-P-HYDROXYPHENOXY)TETRADECANOATE", "inchikey": "USQBFMHVASTQGU-UHFFFAOYSA-N", "inchi": "InChI=1/C26H44O4/c1-6-8-9-10-11-12-13-14-15-16-17-24(25(28)29-7-2)30-21-18-19-23(27)22(20-21)26(3,4)5/h18-20,24,27H,6-17H2,1-5H3", "smiles": "O=C(OCC)C(OC1=CC=C(O)C(=C1)C(C)(C)C)CCCCCCCCCCCC"}, {"compound_id": 3206288, "pref_name": "N-(9H-(FLUOREN-9-YLMETHOXY)CARBONYL)GLYCINE", "inchikey": "NDKDFTQNXLHCGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO4/c19-16(20)9-18-17(21)22-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,18,21)(H,19,20)", "smiles": "OC(=O)CNC(=O)OCC1c2c(cccc2)c2c1cccc2"}, {"compound_id": 3216252, "pref_name": "PENTACOSAFLUORO-1-IODODODECANE", "inchikey": "WBYCUETVRCXUPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12F25I/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)38", "smiles": "FC(C(C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F"}, {"compound_id": 3460033, "pref_name": "(2R,4A'R,4B'S,6A'S,9A'S,9B'R,11A'R)-4A',6A'-DIMETHYLHEXADECAHYDRO-3H-SPIRO[FURAN-2,7'-INDENO[5,4-F]QUINOLIN]-2'(3'H)-ONE", "inchikey": "OHOUPBLLXCZHSW-ROVFHEEESA-N", "inchi": "InChI=1S/C21H33NO2/c1-19-10-8-18(23)22-17(19)5-4-14-15(19)6-11-20(2)16(14)7-12-21(20)9-3-13-24-21/h14-17H,3-13H2,1-2H3,(H,22,23)/t14-,15+,16+,17-,19-,20+,21+/m1/s1", "smiles": "C[C@]12CCC(=O)N[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]45CCCO5"}, {"compound_id": 3214387, "pref_name": "2,5-BIS(2,2,2-TRIFLUOROETHOXY)BENZOIC ACID", "inchikey": "YPGYLCZBZKRYQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)", "smiles": "OC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F"}, {"compound_id": 3236092, "pref_name": "BENZOIC ACID, 3-NITRO-, ETHYL ESTER", "inchikey": "MKBIJCPQTPFQKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3", "smiles": "CCOC(=O)c1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3456821, "pref_name": 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"FSUNPKREGJKUEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N4O2S/c1-9-12(26-22-20-9)14(25)23(15(2,3)4)21-13(24)10-6-5-7-11(8-10)16(17,18)19/h5-8H,1-4H3,(H,21,24)", "smiles": "Cc1nnsc1C(=O)N(NC(=O)c2cccc(c2)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3442336, "pref_name": "POMOLIC ACID-28-O-BETA-D-GLUCOPYRANOSYL ESTER", "inchikey": "RRIMLWHUVCZACL-HPUCWRFUSA-N", "inchi": "InChI=1S/C36H58O9/c1-19-10-15-36(30(42)45-29-27(41)26(40)25(39)21(18-37)44-29)17-16-33(5)20(28(36)35(19,7)43)8-9-23-32(4)13-12-24(38)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-41,43H,9-18H2,1-7H3/t19-,21-,22+,23-,24+,25-,26+,27-,28-,29+,32+,33-,34-,35-,36+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O"}, {"compound_id": 3194452, "pref_name": "2,4-DICHLORO-6-(4-ETHOXY-1-NAPHTHYL)-S-TRIAZINE", "inchikey": "NGCDHSYNLYVAQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2N3O/c1-2-21-12-8-7-11(9-5-3-4-6-10(9)12)13-18-14(16)20-15(17)19-13/h3-8H,2H2,1H3", "smiles": "CCOc1c2ccccc2c(cc1)c1nc(Cl)nc(Cl)n1"}, {"compound_id": 3213670, "pref_name": "2-BROMO-4,6-DINITROBENZENEDIAZONIUM SULPHATE (2:1)", "inchikey": "QRVCCIJHGQFIBC-UHFFFAOYSA-L", "inchi": "InChI=1/2C6H2BrN4O4.H2O4S/c2*7-4-1-3(10(12)13)2-5(11(14)15)6(4)9-8;1-5(2,3)4/h2*1-2H;(H2,1,2,3,4)/q2*+1;/p-2", "smiles": "N#[N+]C1=C(Br)C=C(C=C1[N+](=O)[O-])[N+](=O)[O-].N#[N+]C1=C(Br)C=C(C=C1[N+](=O)[O-])[N+](=O)[O-].O=S(=O)([O-])[O-]"}, {"compound_id": 3220247, "pref_name": "TERT-BUTYL 1-METHYL-1-(4-TOLYL)ETHYL PEROXIDE", "inchikey": "URHPHLGQBBDTGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-11-7-9-12(10-8-11)14(5,6)16-15-13(2,3)4/h7-10H,1-6H3", "smiles": "Cc1ccc(cc1)C(C)(C)OOC(C)(C)C"}, {"compound_id": 2126165, "pref_name": "CC-115", "inchikey": "GMYLVKUGJMYTFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23)", "smiles": "CCN1C(=O)CNc2ncc(-c3ccc(-c4nc[nH]n4)nc3C)nc21"}, {"compound_id": 3447871, "pref_name": "3BETA,23-DIHYDROXYURS-12,19(29)-DIEN-28-OIC ACID 28-BETA-D-GLUCOPYRANOSYLESTER", "inchikey": "LXBHENGHUHPUQC-LTRZQNQSSA-N", "inchi": "InChI=1S/C36H56O9/c1-19-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h7,19,22-30,37-42H,2,8-18H2,1,3-6H3/t19-,22-,23-,24-,25+,26?,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)C2C1=C)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O"}, {"compound_id": 3441173, "pref_name": "2-(2-CHLORO-6-FLUOROPHENYL)CHROMAN-4-ONE", "inchikey": "YZARVJUJGRGNDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClFO2/c16-10-5-3-6-11(17)15(10)14-8-12(18)9-4-1-2-7-13(9)19-14/h1-7,14H,8H2", "smiles": "Fc1cccc(Cl)c1C2CC(=O)c3ccccc3O2"}, {"compound_id": 3207168, "pref_name": "N-D-GLUCONOYL-L-VALINE", "inchikey": "ARPJJMSZXXSGRQ-QKCLAQEOSA-N", "inchi": "InChI=1S/C11H21NO8/c1-4(2)6(11(19)20)12-10(18)9(17)8(16)7(15)5(14)3-13/h4-9,13-17H,3H2,1-2H3,(H,12,18)(H,19,20)/t5-,6+,7-,8+,9-/m1/s1", "smiles": "CC(C)[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O"}, {"compound_id": 3198056, "pref_name": "CHLORO-7H-BENZ[DE]ANTHRACEN-7-ONE", "inchikey": "VNGNBWWYQKKDQT-UHFFFAOYSA-N", "inchi": "InChI=1/C17H9ClO/c18-14-9-8-10-4-3-7-13-15(10)16(14)11-5-1-2-6-12(11)17(13)19/h1-9H", "smiles": "O=C1C=2C=CC=CC2C=3C(Cl)=CC=C4C=CC=C1C43"}, {"compound_id": 3198137, "pref_name": "CARBONYL SULPHIDE", "inchikey": "JJWKPURADFRFRB-UHFFFAOYSA-N", "inchi": "InChI=1/COS/c2-1-3", "smiles": "O=C=S"}, {"compound_id": 3242762, "pref_name": "ETHYL 6-QUINOLYL ETHER", "inchikey": "AJAKVPMSAABZRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO/c1-2-13-10-5-6-11-9(8-10)4-3-7-12-11/h3-8H,2H2,1H3", "smiles": "CCOc1cc2cccnc2cc1"}, {"compound_id": 3228737, "pref_name": "TITANIUM(II)OXIDE, (TIO)", "inchikey": "OGIDPMRJRNCKJF-UHFFFAOYSA-N", "inchi": "InChI=1S/O.Ti", "smiles": "O=[Ti]"}, {"compound_id": 3122831, "pref_name": "N,N-DIMETHYLTRYPTAMINE", "inchikey": "DMULVCHRPCFFGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3", "smiles": "CN(C)CCc1c[nH]c2ccccc12"}, {"compound_id": 3237109, "pref_name": "1-(2,2-DIETHOXYETHOXY)-4-(1,1-DIMETHYLPROPYL)BENZENE", "inchikey": "CFAFOHRNOPBXBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O3/c1-6-17(4,5)14-9-11-15(12-10-14)20-13-16(18-7-2)19-8-3/h9-12,16H,6-8,13H2,1-5H3", "smiles": "CCOC(COc1ccc(cc1)C(C)(C)CC)OCC"}, {"compound_id": 3253104, "pref_name": "1-PIPERIDINOACETONE", "inchikey": "WAPBWMNFSOOTGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO/c1-8(10)7-9-5-3-2-4-6-9/h2-7H2,1H3", "smiles": "CC(=O)CN1CCCCC1"}, {"compound_id": 3226705, "pref_name": "PHOSPHOROTHIOLATE O,S-DIETHYL PHENYL- PHOSPHONOTHIOATE", "inchikey": "WYIYLVMTBPAZLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O2PS/c1-3-12-13(11,14-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3", "smiles": "CCO[P](=O)(SCC)c1ccccc1"}, {"compound_id": 3195140, "pref_name": "1,1,2,2-TETRAFLUOROETHANE", "inchikey": "WXGNWUVNYMJENI-UHFFFAOYSA-N", "inchi": "InChI=1/C2H2F4/c3-1(4)2(5)6/h1-2H", "smiles": "FC(F)C(F)F"}, {"compound_id": 3456450, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-ETHOXY-5-METHYL-7-NITRO-2,3-DIHYDRO-1H-PYRROLO[1,2-A]IMIDAZOLE", "inchikey": "ZGPKXEVBQDKKGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4O3/c1-3-23-14-10(2)19-7-6-18(15(19)13(14)20(21)22)9-11-4-5-12(16)17-8-11/h4-5,8H,3,6-7,9H2,1-2H3", "smiles": "CCOc1c(C)n2CCN(Cc3ccc(Cl)nc3)c2c1[N+](=O)[O-]"}, {"compound_id": 3248605, "pref_name": "PYRIDINE, 1,2,3,6-TETRAHYDRO-1-METHYL-4-(2-METHY", "inchikey": "BORHNVHYIYTKKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17N/c1-11-5-3-4-6-13(11)12-7-9-14(2)10-8-12/h3-7H,8-10H2,1-2H3", "smiles": "CN1CCC(=CC1)C1=CC=CC=C1C"}, {"compound_id": 3219862, "pref_name": "2-HEPTADECYL-1H-BENZIMIDAZOLESULPHONIC ACID", "inchikey": "IYPGVIQTKUUMCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H40N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25-21-18-17-19-22(24(21)26-23)30(27,28)29/h17-19H,2-16,20H2,1H3,(H,25,26)(H,27,28,29)", "smiles": "CCCCCCCCCCCCCCCCCc1[nH]c2cccc(c2n1)[S](O)(=O)=O;[Na+].CCCCCCCCCCCCCCCCCc1[nH]c2cccc(c2n1)[S]([O-])(=O)=O"}, {"compound_id": 3435137, "pref_name": "2,3,6,7-TETRAMETHOXYPHENANTHRENE-9-CARBOXYLIC ACID", "inchikey": "ITKYSTASQAVAQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18O6/c1-22-15-6-10-5-14(19(20)21)13-9-18(25-4)17(24-3)8-12(13)11(10)7-16(15)23-2/h5-9H,1-4H3,(H,20,21)", "smiles": "COc1cc2cc(C(=O)O)c3cc(OC)c(OC)cc3c2cc1OC"}, {"compound_id": 3234802, "pref_name": "FEDOTOZINE", "inchikey": "MVKIWCDXKCUDEH-JOCHJYFZSA-N", "inchi": "InChI=1S/C22H31NO4/c1-7-22(23(2)3,18-11-9-8-10-12-18)16-27-15-17-13-19(24-4)21(26-6)20(14-17)25-5/h8-14H,7,15-16H2,1-6H3/t22-/m1/s1", "smiles": "CC[C@](COCc1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2"}, {"compound_id": 3249060, "pref_name": "AMINES, C18 SATURATED 6 EO", "inchikey": "PYSSNTLWJXIBMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H63NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-32-21-23-34-25-27-36-29-30-37-28-26-35-24-22-33-20-18-31/h2-31H2,1H3", "smiles": "NCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3241801, "pref_name": "METHYL PERFLUOROHEXANOATE", "inchikey": "NJXMLQHJFDKLKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3F11O2/c1-20-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h1H3", "smiles": "COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3232666, "pref_name": "S-(ACETAMIDOMETHYL)-L-CYSTEINE", "inchikey": "PZNOHYAFEHKUJJ-YFKPBYRVSA-N", "inchi": "InChI=1/C6H12N2O3S/c1-4(9)7-3-8-5(2-12)6(10)11/h5,8,12H,2-3H2,1H3,(H,7,9)(H,10,11)", "smiles": "O=C(O)C(NCNC(=O)C)CS"}, {"compound_id": 3460645, "pref_name": "4-METHYL-N-(2-OXO-2-(PHENYLAMINO)ETHYL)BENZAMIDE", "inchikey": "UCFZUECWNYMLRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O2/c1-12-7-9-13(10-8-12)16(20)17-11-15(19)18-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,17,20)(H,18,19)", "smiles": "Cc1ccc(cc1)C(=O)NCC(=O)Nc2ccccc2"}, {"compound_id": 3249626, "pref_name": "TERT-BUTYL PHENYL GLYCIDYL ETHER", "inchikey": "HHRACYLRBOUBKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3", "smiles": "CC(C)(C)c1ccc(OCC2CO2)cc1"}, {"compound_id": 3450980, "pref_name": "(Z)-2-METHOXYETHYL 2-CYANO-3-((6-ETHOXYPYRIDIN-3-YL)METHYLAMINO)-3-(METHYLTHIO)ACRYLATE", "inchikey": "IKQOXPMGHXNCLK-SQFISAMPSA-N", "inchi": "InChI=1S/C16H21N3O4S/c1-4-22-14-6-5-12(10-18-14)11-19-15(24-3)13(9-17)16(20)23-8-7-21-2/h5-6,10,19H,4,7-8,11H2,1-3H3/b15-13-", "smiles": "CCOc1ccc(CN\\C(=C(/C#N)\\C(=O)OCCOC)\\SC)cn1"}, {"compound_id": 3234864, "pref_name": "3-ETHYL-5-[2-(3-ETHYL-(3H)-BENZOTHIAZOL-2-YLIDENE)-1-METHYLETHYLIDENE]-2-THIOXOOXAZOLIDINE-4-ONE", "inchikey": "OCWJMGGWBJHHFP-UHFFFAOYSA-N", "inchi": "InChI=1/C17H18N2O2S2/c1-4-18-12-8-6-7-9-13(12)23-14(18)10-11(3)15-16(20)19(5-2)17(22)21-15/h6-10H,4-5H2,1-3H3", "smiles": "O=C1C(OC(=S)N1CC)=C(C=C2SC=3C=CC=CC3N2CC)C"}, {"compound_id": 3211139, "pref_name": "3-(4-CARBOXYPHENYL)-2,3-DIHYDRO-1,1,3-TRIMETHYL-1H-INDENE-5-CARBOXYLIC ACID", "inchikey": "CDZMWAHBQLPCHD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H20O4/c1-19(2)11-20(3,14-7-4-12(5-8-14)17(21)22)16-10-13(18(23)24)6-9-15(16)19/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24)", "smiles": "O=C(O)C1=CC=C(C=C1)C2(C3=CC(=CC=C3C(C)(C)C2)C(=O)O)C"}, {"compound_id": 3224604, "pref_name": "6,8-DIMETHYLNONA-3,5-DIEN-2-ONE", "inchikey": "UEHONTCNOHEQEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-9(2)8-10(3)6-5-7-11(4)12/h5-7,9H,8H2,1-4H3", "smiles": "CC(C)CC(C)=CC=CC(C)=O"}, {"compound_id": 3438410, "pref_name": "(S)-METHYL 2-((2E,4E)-5-(BENZO[D][1,3]DIOXOL-5-YL)PENTA-2,4-DIENAMIDO)-3-HYDROXYPROPANOATE", "inchikey": "HHOMBKWYDOPWRM-YSUZZESBSA-N", "inchi": "InChI=1S/C16H17NO6/c1-21-16(20)12(9-18)17-15(19)5-3-2-4-11-6-7-13-14(8-11)23-10-22-13/h2-8,12,18H,9-10H2,1H3,(H,17,19)/b4-2+,5-3+/t12-/m0/s1", "smiles": "COC(=O)[C@H](CO)NC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1"}, {"compound_id": 3456690, "pref_name": "2,2,2-TRIFLUORO-1-(4-METHOXYPHENYL)ETHANONE", "inchikey": "NCJZVRPXSSYDBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5H,1H3", "smiles": "COc1ccc(cc1)C(=O)C(F)(F)F"}, {"compound_id": 3252199, "pref_name": "1-[(3,7-DIMETHYL-6-OCTENYL)OXY]-1-METHOXYDECANE", "inchikey": "JVPUXLNHNKOZAQ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H42O2/c1-6-7-8-9-10-11-12-16-21(22-5)23-18-17-20(4)15-13-14-19(2)3/h14,20-21H,6-13,15-18H2,1-5H3", "smiles": "O(C)C(OCCC(C)CCC=C(C)C)CCCCCCCCC"}, {"compound_id": 3260897, "pref_name": "TOLOXATONE", "inchikey": "MXUNKHLAEDCYJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3", "smiles": "Cc1cccc(c1)N1CC(CO)OC1=O"}, {"compound_id": 3433779, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-(2-CHLOROPHENYLAMINO)-2-OXOACETATE", "inchikey": "QOTWUVIFXDMAAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H11BrCl2F3N3O3/c22-16-13(9-28)17(11-5-7-12(23)8-6-11)30(18(16)21(25,26)27)10-33-20(32)19(31)29-15-4-2-1-3-14(15)24/h1-8H,10H2,(H,29,31)", "smiles": "FC(F)(F)c1c(Br)c(C#N)c(c2ccc(Cl)cc2)n1COC(=O)C(=O)Nc3ccccc3Cl"}, {"compound_id": 3236959, "pref_name": "N,N'-DIPHENYLETHYLENEDIAMINE", "inchikey": "NOUUUQMKVOUUNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2", "smiles": "C(CNc1ccccc1)Nc1ccccc1"}, {"compound_id": 3460165, "pref_name": "2-(2-HYDROXY-3-MORPHOLINOPROPYLTHIO)-5-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "QUBHBNFUIITHQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O4S2/c1-13-16-19(31-17(13)18(22)27)23-21(25(20(16)28)14-5-3-2-4-6-14)30-12-15(26)11-24-7-9-29-10-8-24/h2-6,15,26H,7-12H2,1H3,(H2,22,27)", "smiles": "Cc1c(sc2N=C(SCC(O)CN3CCOCC3)N(C(=O)c12)c4ccccc4)C(=O)N"}, {"compound_id": 3210058, "pref_name": "4-(3,3-DIMETHYLBICYCLO[2.2.1]HEPT-2-YLIDENE)-2-METHYLBUTANOL", "inchikey": "FQPGTHPPMYPBEG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-10(9-15)4-7-13-11-5-6-12(8-11)14(13,2)3/h7,10-12,15H,4-6,8-9H2,1-3H3", "smiles": "OCC(C)CC=C1C2CCC(C2)C1(C)C"}, {"compound_id": 3201601, "pref_name": "BIS(2-ETHYLHEPTYL) PHTHALATE", "inchikey": "SGKJLUZIKNCQOM-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-5-9-11-15-21(7-3)19-29-25(27)23-17-13-14-18-24(23)26(28)30-20-22(8-4)16-12-10-6-2/h13-14,17-18,21-22H,5-12,15-16,19-20H2,1-4H3", "smiles": "O=C(OCC(CC)CCCCC)C=1C=CC=CC1C(=O)OCC(CC)CCCCC"}, {"compound_id": 3196144, "pref_name": "BICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLIC ACID, 1,4,5,6,7,7-HEXACHLORO-, 2,3-BIS(2-ETHYLHEXYL) ESTER", "inchikey": "ONIHOIFWLALAQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H36Cl6O4/c1-5-9-11-15(7-3)13-34-21(32)17-18(22(33)35-14-16(8-4)12-10-6-2)24(29)20(27)19(26)23(17,28)25(24,30)31/h15-18H,5-14H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)C1C(C(=O)OCC(CC)CCCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl"}, {"compound_id": 3221073, "pref_name": "ACETIC ACID, 2-CYANO-, 1,1'-[2,2-BIS[[(CYANOACETYL)OXY]METHYL]-1,3-PROPANEDIYL] ESTER", "inchikey": "HTQAGAJZBGSZIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O8/c18-5-1-13(22)26-9-17(10-27-14(23)2-6-19,11-28-15(24)3-7-20)12-29-16(25)4-8-21/h1-4,9-12H2", "smiles": "O=C(CC#N)OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)CC#N"}, {"compound_id": 3212339, "pref_name": "TRIBUTYLSTANNYL 4-[[(TRIBUTYLSTANNYL)OXY]SULPHONYL]SALICYLATE", "inchikey": "QFQKBOWEZLBHAP-UHFFFAOYSA-L", "inchi": "InChI=1/C7H6O6S.6C4H9.2Sn/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10;6*1-3-4-2;;/h1-3,8H,(H,9,10)(H,11,12,13);6*1,3-4H2,2H3;;/q;;;;;;;2*+1/p-2/rC31H58O6SSn2/c1-7-13-21-39(22-14-8-2,23-15-9-3)36-31(33)29-20-19-28(27-30(29)32)38(34,35)37-40(24-16-10-4,25-17-11-5)26-18-12-6/h19-20,27,32H,7-18,21-26H2,1-6H3", "smiles": "O=C(O[Sn](CCCC)(CCCC)CCCC)C1=CC=C(C=C1O)S(=O)(=O)O[Sn](CCCC)(CCCC)CCCC"}, {"compound_id": 3203615, "pref_name": "TRIETHYLENE GLYCOL", "inchikey": "ZIBGPFATKBEMQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2", "smiles": "OCCOCCOCCO"}, {"compound_id": 3444342, "pref_name": "(3E)-4-PHENYLBUT-3-EN-2-ONE OXIME", "inchikey": "OGVPVEBIPIJKEJ-OHFYBLQUSA-N", "inchi": "InChI=1S/C10H11NO/c1-9(11-12)7-8-10-5-3-2-4-6-10/h2-8,12H,1H3/b8-7+,11-9-", "smiles": "C\\C(=N\\O)\\C=C\\c1ccccc1"}, {"compound_id": 3198300, "pref_name": "M-AMINOPHENYL BENZENESULPHONATE", "inchikey": "DGMUOPTYPWAHII-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11NO3S/c13-10-5-4-6-11(9-10)16-17(14,15)12-7-2-1-3-8-12/h1-9H,13H2", "smiles": "O=S(=O)(OC1=CC=CC(N)=C1)C=2C=CC=CC2"}, {"compound_id": 3216258, "pref_name": "4-(DIGLYCIDYLAMINO)PHENYL GLYCIDYL ETHER", "inchikey": "AHIPJALLQVEEQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2", "smiles": "C(Oc1ccc(cc1)N(CC1CO1)CC1CO1)C1CO1"}, {"compound_id": 3239600, "pref_name": "SILVEX 2-BUTOXYETHYL ESTER", "inchikey": "WERRVXJNLSIJED-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19Cl3O4/c1-2-3-5-20-7-8-22-15(19)4-6-21-14-10-12(17)11(16)9-13(14)18/h9-10H,2-8H2,1H3", "smiles": "CCCCOCCOC(=O)CCOc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3260313, "pref_name": "1,3-BENZENEDIAMINE, 4-[2-(1-NAPHTHALENYL)DIAZENYL]-", "inchikey": "AHWMWMNEYBHQNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N4/c17-12-8-9-16(14(18)10-12)20-19-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,17-18H2/b20-19-", "smiles": "Nc1cc(N)c(cc1)N=Nc1c2ccccc2ccc1"}, {"compound_id": 3428682, "pref_name": "7-METHYLFLAVONE", "inchikey": "BOOZKYVPJBHUHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O2/c1-11-7-8-13-14(17)10-15(18-16(13)9-11)12-5-3-2-4-6-12/h2-10H,1H3", "smiles": "Cc1ccc2C(=O)C=C(Oc2c1)c3ccccc3"}, {"compound_id": 3258989, "pref_name": "M-XYLENE", "inchikey": "IVSZLXZYQVIEFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3", "smiles": "Cc1cccc(c1)C"}, {"compound_id": 3444731, "pref_name": "3-(FURAN-2-YL)-1-(5-METHYLFURAN-2-YL)PROP-2-EN-1-ONE", "inchikey": "VOVSMCPXDADFRC-AATRIKPKSA-N", "inchi": "InChI=1S/C12H10O3/c1-9-4-7-12(15-9)11(13)6-5-10-3-2-8-14-10/h2-8H,1H3/b6-5+", "smiles": "Cc1oc(cc1)C(=O)\\C=C\\c2occc2"}, {"compound_id": 3243032, "pref_name": "2-METHYL-3-OXOVALERIC ACID", "inchikey": "QTLYPQZWYOHATR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-3-5(7)4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9)", "smiles": "CCC(=O)C(C)C(O)=O"}, {"compound_id": 3446579, "pref_name": "3,5-DIBROMO-N-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL)PYRIDIN-2-AMINE", "inchikey": "AUKYCYLMAVUDJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br2ClF3N4O4/c13-4-1-6(14)11(19-3-4)20-9-7(21(23)24)2-5(12(16,17)18)8(15)10(9)22(25)26/h1-3H,(H,19,20)", "smiles": "[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(Br)cc2Br)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3229138, "pref_name": "ETHYL 2,4-DIBROMOBUTYRATE", "inchikey": "VNXZZPZKCMJBME-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10Br2O2/c1-2-10-6(9)5(8)3-4-7/h5H,2-4H2,1H3", "smiles": "O=C(OCC)C(Br)CCBr"}, {"compound_id": 3200746, "pref_name": "2-(2,4,6-TRICHLOROPHENOXY)ETHAN-1-AMINE", "inchikey": "SUSCJRQKCYABMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl3NO/c9-5-3-6(10)8(7(11)4-5)13-2-1-12/h3-4H,1-2,12H2", "smiles": "NCCOC1=C(Cl)C=C(Cl)C=C1Cl"}, {"compound_id": 3427248, "pref_name": "SCUTELLAREIN", "inchikey": "JVXZRQGOGOXCEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H", "smiles": "Oc1ccc(cc1)C2=CC(=O)c3c(O)c(O)c(O)cc3O2"}, {"compound_id": 3231692, "pref_name": "BIS(2-CHLOROISOPROPYL)ETHER", "inchikey": "BULHJTXRZFEUDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl2O/c1-5(2,7)9-6(3,4)8/h1-4H3", "smiles": "CC(C)(Cl)OC(C)(C)Cl"}, {"compound_id": 2127418, "pref_name": "MOCLOBEMIDE", "inchikey": "YHXISWVBGDMDLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)", "smiles": "O=C(NCCN1CCOCC1)c1ccc(Cl)cc1"}, {"compound_id": 2321491, "pref_name": "CPG-52852", "inchikey": "YZOQZEXYFLXNKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)", "smiles": "CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)(=O)=O"}, {"compound_id": 2318597, "pref_name": "VCH-759", "inchikey": "SSERCMQZZYTNBY-UHFFFAOYSA-M", "inchi": "InChI=1S/C25H31NO4S.Na/c1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17;/h2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30);/q;+1/p-1", "smiles": "CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)[O-])C2CCC(O)CC2)CC1.[Na+]"}, {"compound_id": 3212527, "pref_name": "1,1,3,3-TETRAMETHYLINDAN-5-OL", "inchikey": "OJCRKGPORQMMRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-12(2)8-13(3,4)11-7-9(14)5-6-10(11)12/h5-7,14H,8H2,1-4H3", "smiles": "CC1(C)CC(C)(C)c2c1ccc(O)c2"}, {"compound_id": 3223704, "pref_name": "ZINC HYDROXYSTANNATE", "inchikey": "VELRTKDYJWUHFF-UHFFFAOYSA-N", "inchi": "InChI=1S/6O.Sn.Zn.6H/q6*-1;+4;+2;;;;;;", "smiles": "[H].[H].[H].[H].[H].[H].[Zn++].[O-][Sn+4]([O-])([O-])([O-])([O-])[O-]"}, {"compound_id": 3252000, "pref_name": "3-THIOPHENECARBOXYLIC ACID, 4-(ISOCYANATOSULFONYL)-5-METHYL-, METHYL ESTER", "inchikey": "FFCIPXJXUSHWCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO5S2/c1-5-7(16(12,13)9-4-10)6(3-15-5)8(11)14-2/h3H,1-2H3", "smiles": "COC(=O)c1csc(C)c1S(=O)(=O)N=C=O"}, {"compound_id": 3213242, "pref_name": "3-NITRO-9-FLUORENONE", "inchikey": "GLVSVKSIYXDZHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7NO3/c15-13-10-4-2-1-3-9(10)12-7-8(14(16)17)5-6-11(12)13/h1-7H", "smiles": "[O-][N+](=O)c1cc2c(cc1)C(=O)c1ccccc21"}, {"compound_id": 3192999, "pref_name": "[D-ASP\u00b3]MC\u2010HILY", "inchikey": "WLBVWRVOGXOSNA-SLNOSVEWSA-N", "inchi": "InChI=1S/C52H71N7O13/c1-10-29(2)25-40-49(66)58-42(52(70)71)28-44(61)54-41(26-36-17-19-37(60)20-18-36)50(67)55-38(21-16-30(3)24-31(4)43(72-9)27-35-14-12-11-13-15-35)32(5)46(63)56-39(51(68)69)22-23-45(62)59(8)34(7)48(65)53-33(6)47(64)57-40/h11-21,24,29,31-33,38-43,60H,7,10,22-23,25-28H2,1-6,8-9H3,(H,53,65)(H,54,61)(H,55,67)(H,56,63)(H,57,64)(H,58,66)(H,68,69)(H,70,71)/b21-16+,30-24+/t29-,31-,32-,33+,38-,39+,40-,41-,42+,43-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CC3=CC=C(O)C=C3)NC(C[C@H](C(O)=O)NC([C@@H](N1)C[C@@H](C)CC)=O)=O)=O)=O"}, {"compound_id": 2321528, "pref_name": "AK-106", "inchikey": "ULNYPYSSPODXCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N3O3/c1-29-24-8-7-19(12-20(24)15-28-29)22-10-16(6-9-25(30)31)11-23(27)26(22)32-21-13-17-4-2-3-5-18(17)14-21/h2-5,7-8,10-12,15,21H,6,9,13-14,27H2,1H3,(H,30,31)", "smiles": "Cn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3Cc4ccccc4C3)ccc21"}, {"compound_id": 3239851, "pref_name": "4-CHLOROINDOLINE", "inchikey": "BBHMZHDPVNXFMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3,10H,4-5H2", "smiles": "Clc1cccc2c1CCN2"}, {"compound_id": 3257636, "pref_name": "TETRASODIUM 4-AMINO-6-[[5-[[4-[(3-CHLOROPHENYL)AMINO]-6-FLUORO-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-5-HYDROXY-3-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "WZUCQNILFJNWEO-UHFFFAOYSA-J", "inchi": "InChI=1/C31H22ClFN10O13S4.4Na/c32-15-2-1-3-17(12-15)35-30-37-29(33)38-31(39-30)36-18-6-9-21(58(48,49)50)20(13-18)41-43-27-23(60(54,55)56)11-14-10-22(59(51,52)53)26(25(34)24(14)28(27)44)42-40-16-4-7-19(8-5-16)57(45,46)47;;;;/h1-13,44H,34H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H2,35,36,37,38,39);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC4=CC(=CC=C4S(=O)(=O)[O-])NC=5N=C(F)N=C(N5)NC=6C=CC=C(Cl)C6)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1"}, {"compound_id": 3430775, "pref_name": "4-(PYRIMIDIN-2-YL)-3-(PYRIMIDIN-2-YLAMINO)-1,2,4-THIADIAZOL-5(4H)-ONE", "inchikey": "VZMYKNLYSUBOIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7N7OS/c18-10-17(8-13-5-2-6-14-8)9(16-19-10)15-7-11-3-1-4-12-7/h1-6H,(H,11,12,15,16)", "smiles": "O=C1SN=C(Nc2ncccn2)N1c3ncccn3"}, {"compound_id": 3241907, "pref_name": "(17\u00df)-ANDROSTA-2,4-DIENO[2,3-D]ISOXAZOL-17-OL", "inchikey": "DYZKECRYCBBYFI-GJCUDGATSA-N", "inchi": "InChI=1S/C20H27NO2/c1-19-8-7-16-14(15(19)5-6-18(19)22)4-3-13-9-17-12(11-21-23-17)10-20(13,16)2/h9,11,14-16,18,22H,3-8,10H2,1-2H3/t14-,15-,16-,18-,19-,20-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]1CC[C@@H]2O"}, {"compound_id": 3455725, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-2-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "PTSMYLYZDIPKBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22Cl2F3IN2O5S/c1-22(2,12-37(3,34)35)31-21(33)19-14(5-4-6-16(19)29)20(32)30-17-8-7-13(36-10-9-18(24)25)11-15(17)23(26,27)28/h4-9,11H,10,12H2,1-3H3,(H,30,32)(H,31,33)", "smiles": "CC(C)(CS(=O)(=O)C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2C(F)(F)F"}, {"compound_id": 3233013, "pref_name": "5-(IODOMETHYL)-2-FURALDEHYDE", "inchikey": "BOQNBJCFILUPHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5IO2/c7-3-5-1-2-6(4-8)9-5/h1-2,4H,3H2", "smiles": "ICc1ccc(o1)C=O"}, {"compound_id": 3245964, "pref_name": "TEBUPIRIMFOS", "inchikey": "AWYOMXWDGWUJHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3", "smiles": "CCOP(=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)C"}, {"compound_id": 3217545, "pref_name": "METOMIDATE", "inchikey": "FHFZEKYDSVTYLL-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3", "smiles": "O=C(OC)C1=CN=CN1C(C=2C=CC=CC2)C"}, {"compound_id": 3240797, "pref_name": "2-BROMOBENZOIC ACID", "inchikey": "XRXMNWGCKISMOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)", "smiles": "OC(=O)c1ccccc1Br"}, {"compound_id": 3433131, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-1-(4-HYDROXYPHENYL)-2-OXOETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "WKKMTWCBPNUCPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27ClN4O3S/c1-15-8-11-19(14-21(15)26)30(25(33)23-16(2)28-29-34-23)22(17-9-12-20(31)13-10-17)24(32)27-18-6-4-3-5-7-18/h8-14,18,22,31H,3-7H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3ccc(O)cc3)C(=O)c4snnc4C"}, {"compound_id": 3245099, "pref_name": "ADIPIC ACID, COMPOUND WITH HEXANE-1,6-DIAMINE (1:1)", "inchikey": "UFFRSDWQMJYQNE-UHFFFAOYSA-N", "smiles": "NCCCCCCN.OC(=O)CCCCC(O)=O"}, {"compound_id": 3248621, "pref_name": "2,3,4-TRICHLOROBIPHENYL", "inchikey": "IUYHQGMDSZOPDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H", "smiles": "Clc1ccc(c(Cl)c1Cl)-c1ccccc1"}, {"compound_id": 3234662, "pref_name": "4-[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AZO]-N-(1,1-DIMETHYLETHYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "ZFXLPLBGWXQZOX-UHFFFAOYSA-N", "inchi": "InChI=1/C29H23N3O4/c1-29(2,3)30-28(36)21-15-16-9-4-5-10-17(16)24(27(21)35)32-31-22-14-8-13-20-23(22)26(34)19-12-7-6-11-18(19)25(20)33/h4-15,35H,1-3H3,(H,30,36)", "smiles": "O=C(NC(C)(C)C)C1=CC=2C=CC=CC2C(N=NC3=CC=CC=4C(=O)C=5C=CC=CC5C(=O)C34)=C1O"}, {"compound_id": 3240410, "pref_name": "M-(1,1,2,2-TETRAFLUOROETHOXY)PHENYL ISOCYANATE", "inchikey": "QIGRBWQBVSSVQX-UHFFFAOYSA-N", "inchi": "InChI=1/C9H5F4NO2/c10-8(11)9(12,13)16-7-3-1-2-6(4-7)14-5-15/h1-4,8H", "smiles": "O=C=NC1=CC=CC(OC(F)(F)C(F)F)=C1"}, {"compound_id": 3249654, "pref_name": "AMINES, TALLOW, 2+3 EO (R=CH3)", "inchikey": "PHJUMADFCLLDRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H25NO5/c1-12(2-6-15-8-4-13)3-7-16-10-11-17-9-5-14/h13-14H,2-11H2,1H3", "smiles": "OCCOCCN(C)CCOCCOCCO"}, {"compound_id": 3232371, "pref_name": "THIENO[3,4-B]PYRAZINE-2,3(1H,4H)-DIONE", "inchikey": "SAUUUBBWGLSMPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O2S/c9-5-6(10)8-4-2-11-1-3(4)7-5/h1-2H,(H,7,9)(H,8,10)", "smiles": "O=C1NC2=CSC=C2NC1=O"}, {"compound_id": 3198295, "pref_name": "2,4-DI-TERT-BUTYLPHENOL", "inchikey": "ICKWICRCANNIBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3", "smiles": "Oc(c(cc(c1)C(C)(C)C)C(C)(C)C)c1"}, {"compound_id": 3446856, "pref_name": "ETHYL 5-CHLORO-6-(3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINATE", "inchikey": "CAQJIPXGGYGVAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9Cl2F3N4O6/c1-2-30-14(25)6-3-8(16)13(21-5-6)22-11-9(23(26)27)4-7(15(18,19)20)10(17)12(11)24(28)29/h3-5H,2H2,1H3,(H,21,22)", "smiles": "CCOC(=O)c1cnc(Nc2c(cc(c(Cl)c2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])c(Cl)c1"}, {"compound_id": 2319942, "pref_name": "TETRAHYDROZOLINE", "inchikey": "BYJAVTDNIXVSPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)", "smiles": "c1ccc2c(c1)CCCC2C1=NCCN1"}, {"compound_id": 3198257, "pref_name": "ETHYL 4-BROMOCROTONATE", "inchikey": "FHGRPBSDPBRTLS-ONEGZZNKSA-N", "inchi": "InChI=1/C6H9BrO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3", "smiles": "O=C(OCC)C=CCBr"}, {"compound_id": 3249406, "pref_name": "CAFERGOT", "inchikey": "LKZYTHDFHVPWTK-CNODMNPCSA-N", "inchi": "InChI=1S/C33H35N5O4/c1-33(32(41)38-27(14-19-8-4-3-5-9-19)30(40)37-13-7-12-25(37)31(38)42-33)35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-26(23)36(2)18-21/h3-6,8-11,15,17,21,25-27,31,34H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25?,26-,27+,31?,33-/m1/s1", "smiles": "CN1C[C@@H](C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)OC6C7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.Cn9cnc%10N(C)C(=O)N(C)C(=O)c9%10.O[C@@H]([C@H](O)C(O)=O)C(O)=O"}, {"compound_id": 3260350, "pref_name": "(2E,4E)-UNDECA-2,4-DIENOL", "inchikey": "FVKXLSPKNRZPJK-XBLVEGMJSA-N", "inchi": "InChI=1/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-10,12H,2-6,11H2,1H3", "smiles": "CCCCCCC=CC=CCO"}, {"compound_id": 3226753, "pref_name": "N,N'-(3-METHYLBUTYLIDENE)BISMETHACRYLAMIDE", "inchikey": "WMCQRSRSFMERMW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22N2O2/c1-8(2)7-11(14-12(16)9(3)4)15-13(17)10(5)6/h8,11H,3,5,7H2,1-2,4,6H3,(H,14,16)(H,15,17)", "smiles": "O=C(NC(NC(=O)C(=C)C)CC(C)C)C(=C)C"}, {"compound_id": 3433342, "pref_name": "6-CL-4-VAL-D-DIBOA", "inchikey": "JLMUTZRHFKPFRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClNO4/c1-2-3-4-13(17)19-15-10-7-9(14)5-6-11(10)18-8-12(15)16/h5-7H,2-4,8H2,1H3", "smiles": "CCCCC(=O)ON1C(=O)COc2ccc(Cl)cc12"}, {"compound_id": 2125495, "pref_name": "TRAMADOL HYDROCHLORIDE", "inchikey": "PPKXEPBICJTCRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO2.ClH/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H", "smiles": "COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl"}, {"compound_id": 3449808, "pref_name": "(R)-1-(2-FLUORO-3-(TRIFLUOROMETHYL)PHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "BCMTZXRFQWYRSE-SNVBAGLBSA-N", "inchi": "InChI=1S/C16H14F4N2O/c1-10(11-6-3-2-4-7-11)21-15(23)22-13-9-5-8-12(14(13)17)16(18,19)20/h2-10H,1H3,(H2,21,22,23)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1cccc(c1F)C(F)(F)F)c2ccccc2"}, {"compound_id": 3447780, "pref_name": "N-(1-((2-CHLOROTHIAZOL-5-YL)METHYL)-3,5-DIMETHYL-1,3,5-TRIAZINAN-2-YLIDENE)NITRAMIDE", "inchikey": "NRPCZWUIOZTKHN-FMIVXFBMSA-N", "inchi": "InChI=1S/C9H13ClN6O2S/c1-13-5-14(2)9(12-16(17)18)15(6-13)4-7-3-11-8(10)19-7/h3H,4-6H2,1-2H3/b12-9+", "smiles": "CN1CN(C)\\C(=N/[N+](=O)[O-])\\N(Cc2cnc(Cl)s2)C1"}, {"compound_id": 3257503, "pref_name": "BENZYL [2-(4-{[(4-FLUOROPHENYL)METHYL]CARBAMOYL}-5-HYDROXY-1-METHYL-6-OXO-1,6-DIHYDROPYRIMIDIN-2-YL)PROPAN-2-YL]CARBAMATE", "inchikey": "YSQDMQRPJOGQNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25FN4O5/c1-24(2,28-23(33)34-14-16-7-5-4-6-8-16)22-27-18(19(30)21(32)29(22)3)20(31)26-13-15-9-11-17(25)12-10-15/h4-12,30H,13-14H2,1-3H3,(H,26,31)(H,28,33)", "smiles": "Cn1c(=O)c(O)c(nc1C(C)(C)NC(=O)OCc1ccccc1)C(=O)NCc1ccc(F)cc1"}, {"compound_id": 3432731, "pref_name": "1-(4-CHLOROBENZYL)-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOLE ", "inchikey": "AGMQHEBJQCVRFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2/c1-11-7-15-16(8-12(11)2)19(10-18-15)9-13-3-5-14(17)6-4-13/h3-8,10H,9H2,1-2H3", "smiles": "Cc1cc2ncn(Cc3ccc(Cl)cc3)c2cc1C"}, {"compound_id": 3213553, "pref_name": "PERFLUOROHEPTANE SULFONAMIDOACETIC ACID", "inchikey": "LAAXCIZXZCKWFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4F15NO4S/c10-3(11,4(12,13)6(16,17)8(20,21)22)5(14,15)7(18,19)9(23,24)30(28,29)25-1-2(26)27/h25H,1H2,(H,26,27)", "smiles": "OC(CNS(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)F)(=O)=O)=O"}, {"compound_id": 3231959, "pref_name": "TRIMETHYLAMINE", "inchikey": "GETQZCLCWQTVFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9N/c1-4(2)3/h1-3H3", "smiles": "CN(C)C"}, {"compound_id": 2127934, "pref_name": "PROPYLENE GLYCOL", "inchikey": "DNIAPMSPPWPWGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3", "smiles": "CC(O)CO"}, {"compound_id": 3261461, "pref_name": "PROPYL ISOVALERATE", "inchikey": "LSJMDWFAADPNAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3", "smiles": "CCCOC(=O)CC(C)C"}, {"compound_id": 3258707, "pref_name": "3-[2-(DIETHYLAMINO)ETHYL]-1H-INDOL-4-YL ACETATE", "inchikey": "WYEVVQJLTXBMPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22N2O2/c1-4-18(5-2)10-9-13-11-17-14-7-6-8-15(16(13)14)20-12(3)19/h6-8,11,17H,4-5,9-10H2,1-3H3", "smiles": "CCN(CC)CCC1=CNC2=C1C(=CC=C2)OC(=O)C"}, {"compound_id": 3203291, "pref_name": "DENAVERINE HYDROCHLORIDE", "inchikey": "RSDBEODKTNUEMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33NO3/c1-5-20(6-2)19-28-24(21-13-9-7-10-14-21,22-15-11-8-12-16-22)23(26)27-18-17-25(3)4/h7-16,20H,5-6,17-19H2,1-4H3", "smiles": "Cl.CCC(CC)COC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1"}, {"compound_id": 3458945, "pref_name": "2-(E)-BENZYLIDENE-6-(N-METHYL-N-(M-TOLYL)AMINOMETHYL)CYCLOHEXANONE", "inchikey": "ZBCWYWNKKFFJFK-XDJHFCHBSA-N", "inchi": "InChI=1S/C22H25NO/c1-17-8-6-13-21(14-17)23(2)16-20-12-7-11-19(22(20)24)15-18-9-4-3-5-10-18/h3-6,8-10,13-15,20H,7,11-12,16H2,1-2H3/b19-15+", "smiles": "CN(CC1CCC\\C(=C/c2ccccc2)\\C1=O)c3cccc(C)c3"}, {"compound_id": 3250467, "pref_name": "EPSILON-N-METHYLLYSINE", "inchikey": "PQNASZJZHFPQLE-LURJTMIESA-N", "inchi": "InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1", "smiles": "CNCCCC[C@H](N)C(=O)O"}, {"compound_id": 3245562, "pref_name": "TRIS(2-CHLOROETHOXY)SILANE", "inchikey": "GSDMVIWNWCWYFB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13Cl3O3Si/c7-1-4-10-13(11-5-2-8)12-6-3-9/h13H,1-6H2", "smiles": "ClCCO[SiH](OCCCl)OCCCl"}, {"compound_id": 3243854, "pref_name": "PROPANOIC ACID, 2-METHYL-, 1,1-DIMETHYL-2-PHENYLETHYL ESTER", "inchikey": "KOEHGIXXSWVEPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-11(2)13(15)16-14(3,4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3", "smiles": "CC(C)C(=O)OC(C)(C)Cc1ccccc1"}, {"compound_id": 3202589, "pref_name": "6-NITROINDAZOLE", "inchikey": "ORZRMRUXSPNQQL-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)", "smiles": "O=[N+]([O-])C=1C=CC2=CNN=C2C1"}, {"compound_id": 3216679, "pref_name": "9-OCTADECENOIC ACID (9Z)-, MONOESTER WITH 1,2-PROPANEDIOL", "inchikey": "ZVTDEEBSWIQAFJ-ZHACJKMWSA-N", "inchi": "InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h10-11,20,22H,3-9,12-19H2,1-2H3/b11-10+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OCC(C)O"}, {"compound_id": 3262297, "pref_name": "N-NITROSOBIS(2-OXOPROPYL)AMINE", "inchikey": "AKRYBBWYDSDZHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O3/c1-5(9)3-8(7-11)4-6(2)10/h3-4H2,1-2H3", "smiles": "CC(=O)CN(CC(C)=O)N=O"}, {"compound_id": 3459406, "pref_name": "N6-(4-(9-ETHYL-9H-CARBAZOL-3-YLAMINO)-6-(METHYLTHIO)-1,3,5-TRIAZIN-2-YL)-2-METHYLQUINOLINE-4,6-DIAMINE", "inchikey": "NSVLOYUUJBWPHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H26N8S/c1-4-36-24-8-6-5-7-19(24)20-14-18(10-12-25(20)36)32-27-33-26(34-28(35-27)37-3)31-17-9-11-23-21(15-17)22(29)13-16(2)30-23/h5-15H,4H2,1-3H3,(H2,29,30)(H2,31,32,33,34,35)", "smiles": "CCn1c2ccccc2c3cc(Nc4nc(Nc5ccc6nc(C)cc(N)c6c5)nc(SC)n4)ccc13"}, {"compound_id": 3452917, "pref_name": "5-(4-NITROPHENYL)-N-PHENYL-2-(4-DIMETHYLAMINOBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)OXAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "UBGQICXTWRPCEX-ULJHMMPZSA-N", "inchi": "InChI=1S/C29H25N5O5/c1-18-25(27(35)31-21-7-5-4-6-8-21)26(20-11-15-23(16-12-20)34(37)38)33-28(36)24(39-29(33)30-18)17-19-9-13-22(14-10-19)32(2)3/h4-17,26H,1-3H3,(H,31,35)/b24-17-", "smiles": "CN(C)c1ccc(\\C=C\\2/OC3=NC(=C(C(N3C2=O)c4ccc(cc4)[N+](=O)[O-])C(=O)Nc5ccccc5)C)cc1"}, {"compound_id": 3232974, "pref_name": "N-ISOPROPYL-2,3-XYLIDINE", "inchikey": "IUEHLAXLHVYGLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-8(2)12-11-7-5-6-9(3)10(11)4/h5-8,12H,1-4H3", "smiles": "CC(C)Nc1cccc(C)c1C"}, {"compound_id": 3230428, "pref_name": "DIDODECYL 3,3'-SULPHINYLBISPROPIONATE", "inchikey": "XQQARSOXXGMYHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H58O5S/c1-3-5-7-9-11-13-15-17-19-21-25-34-29(31)23-27-36(33)28-24-30(32)35-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3", "smiles": "CCCCCCCCCCCCOC(=O)CCS(=O)CCC(=O)OCCCCCCCCCCCC"}, {"compound_id": 2324913, "pref_name": "AFP-464 FREE SALT", "inchikey": "PRXJGLUMVDSFAU-HNNXBMFYSA-N", "inchi": "InChI=1S/C24H27F3N4O3/c1-12-20(26)22(30)19-17(32)11-18(34-23(19)21(12)27)13-7-8-16(14(25)10-13)31-24(33)15(29)6-4-2-3-5-9-28/h7-8,10-11,15H,2-6,9,28-30H2,1H3,(H,31,33)/t15-/m0/s1", "smiles": "Cc1c(F)c(N)c2c(=O)cc(-c3ccc(NC(=O)[C@@H](N)CCCCCCN)c(F)c3)oc2c1F"}, {"compound_id": 3218388, "pref_name": "HEPTYL 2-METHYLBUTYRATE", "inchikey": "CSFWIAGTSVOEOD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h11H,4-10H2,1-3H3", "smiles": "O=C(OCCCCCCC)C(C)CC"}, {"compound_id": 2123596, "pref_name": "DARUNAVIR", "inchikey": "CJBJHOAVZSMMDJ-HEXNFIEUSA-N", "inchi": "InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1", "smiles": "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3459842, "pref_name": "CIS-1-(4-FLUOROPHENYL)-4-(4-(METHYLSULFONYL)PHENYL)-3-PHENOXYAZETIDIN-2-ONE", "inchikey": "JMDKUTQQCRLPKG-RTWAWAEBSA-N", "inchi": "InChI=1S/C22H18FNO4S/c1-29(26,27)19-13-7-15(8-14-19)20-21(28-18-5-3-2-4-6-18)22(25)24(20)17-11-9-16(23)10-12-17/h2-14,20-21H,1H3/t20-,21+/m1/s1", "smiles": "CS(=O)(=O)c1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2c4ccc(F)cc4"}, {"compound_id": 3454499, "pref_name": "METHYL 2-((3,4-DIMETHYL-2-OXO-2H-CHROMEN-7-YLOXY)METHYL)PHENYL(METHOXY)CARBAMATE", "inchikey": "FEDXREOGYZDKBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO6/c1-13-14(2)20(23)28-19-11-16(9-10-17(13)19)27-12-15-7-5-6-8-18(15)22(26-4)21(24)25-3/h5-11H,12H2,1-4H3", "smiles": "CON(C(=O)OC)c1ccccc1COc2ccc3C(=C(C)C(=O)Oc3c2)C"}, {"compound_id": 3253311, "pref_name": "2-(ETHYLAMINO)ETHANOL", "inchikey": "MIJDSYMOBYNHOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3", "smiles": "CCNCCO"}, {"compound_id": 3445107, "pref_name": "(+/-)-1,2-DIHYDROACENAPHTHYLEN-1-YL 3,4-DICHLOROBENZOATE", "inchikey": "MVOZEZKIDVCPOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl2O2/c20-15-8-7-13(9-16(15)21)19(22)23-17-10-12-5-1-3-11-4-2-6-14(17)18(11)12/h1-9,17H,10H2", "smiles": "Clc1ccc(cc1Cl)C(=O)OC2Cc3cccc4cccc2c34"}, {"compound_id": 3240046, "pref_name": "DECANE-5,6-DIOL", "inchikey": "FUGIIBWTNARRSF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O2/c1-3-5-7-9(11)10(12)8-6-4-2/h9-12H,3-8H2,1-2H3", "smiles": "OC(CCCC)C(O)CCCC"}, {"compound_id": 2321990, "pref_name": "VOXTALISIB", "inchikey": "RGHYDLZMTYDBDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17)", "smiles": "CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21"}, {"compound_id": 3445312, "pref_name": "2-(1H-BENZIMIDAZOL-2-YLAMINO)-2-METHYL-PROPANE-1,3-DIOL", "inchikey": "DXHFYBQVWQJWAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3O2/c1-11(6-15,7-16)14-10-12-8-4-2-3-5-9(8)13-10/h2-5,15-16H,6-7H2,1H3,(H2,12,13,14)", "smiles": "CC(CO)(CO)Nc1nc2ccccc2[nH]1"}, {"compound_id": 3256007, "pref_name": "2,5,5-TRIMETHYL-2-(4-METHYL-3-PENTENYL)-1,3-DIOXANE", "inchikey": "SXMVQVKIMXRILP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-11(2)7-6-8-13(5)14-9-12(3,4)10-15-13/h7H,6,8-10H2,1-5H3", "smiles": "CC(=CCCC1(C)OCC(C)(C)CO1)C"}, {"compound_id": 3241118, "pref_name": "CHROMIUM IRON OXIDE", "inchikey": "BPTIQQPCZIPFFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/Cr.Fe.3O", "smiles": "O=[Cr]O[Fe]=O"}, {"compound_id": 3432361, "pref_name": "1-[3-(FURAN-2-YL)-4,5-DIHYDRO-5-(3-NITROPHENYL)-PYRAZOL-1-YL]ETHANONE ", "inchikey": "YBUOYIDNSJTKFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O4/c1-10(19)17-14(9-13(16-17)15-6-3-7-22-15)11-4-2-5-12(8-11)18(20)21/h2-8,14H,9H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2cccc(c2)[N+](=O)[O-])c3occc3"}, {"compound_id": 3194323, "pref_name": "7-METHOXY-3,7-DIMETHYLOCTAN-3-OL", "inchikey": "GOQKULHUGPFFMU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O2/c1-6-11(4,12)9-7-8-10(2,3)13-5/h12H,6-9H2,1-5H3", "smiles": "OC(C)(CC)CCCC(OC)(C)C"}, {"compound_id": 3199222, "pref_name": "PENTAFLUOROPROPANOIC ANHYDRIDE", "inchikey": "XETRHNFRKCNWAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6F10O3/c7-3(8,5(11,12)13)1(17)19-2(18)4(9,10)6(14,15)16", "smiles": "FC(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)F"}, {"compound_id": 3215329, "pref_name": "3-ACETYLTHIAZOLIDINE-4-CARBOXYLIC ACID", "inchikey": "WXTBYSIPOKXCPM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H9NO3S/c1-4(8)7-3-11-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)", "smiles": "O=C(O)C1N(C(=O)C)CSC1"}, {"compound_id": 3217812, "pref_name": "DIBENZOFURAN-3-OL", "inchikey": "GOQIZPVZGYUGIA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8O2/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7,13H", "smiles": "OC=1C=CC2=C(OC=3C=CC=CC32)C1"}, {"compound_id": 3237408, "pref_name": "2-METHOXYETHYL 4-HYDROXYBENZOATE", "inchikey": "GZIBHKMXDFJXQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-13-6-7-14-10(12)8-2-4-9(11)5-3-8/h2-5,11H,6-7H2,1H3", "smiles": "COCCOC(=O)c1ccc(O)cc1"}, {"compound_id": 3451780, "pref_name": "1-(5,7-DICHLOROBENZO[D]OXAZOL-2-YL)-3-P-TOLYL-1H-PYRAZOLE-4-CARBALDEHYDE", "inchikey": "QKLGVBXRJZAZHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11Cl2N3O2/c1-10-2-4-11(5-3-10)16-12(9-24)8-23(22-16)18-21-15-7-13(19)6-14(20)17(15)25-18/h2-9H,1H3", "smiles": "Cc1ccc(cc1)c2nn(cc2C=O)c3oc4c(Cl)cc(Cl)cc4n3"}, {"compound_id": 3230410, "pref_name": "A-(AMINOMETHYL)-2,2-DIMETHYL-1,3-DIOXOLANE-4-METHANOL", "inchikey": "MKDRHMDHWIBVRH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO3/c1-7(2)10-4-6(11-7)5(9)3-8/h5-6,9H,3-4,8H2,1-2H3", "smiles": "OC(CN)C1OC(OC1)(C)C"}, {"compound_id": 3247015, "pref_name": "DISODIUM 7-AMINO-4-HYDROXY-3-[(2-HYDROXY-5-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "WYSVXQWKMJTQHW-UHFFFAOYSA-L", "inchi": "InChI=1/C16H13N3O8S2.2Na/c17-9-1-3-11-8(5-9)6-14(29(25,26)27)15(16(11)21)19-18-12-7-10(28(22,23)24)2-4-13(12)20;;/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(O)C(N=NC=2C(O)=C3C=CC(N)=CC3=CC2S(=O)(=O)[O-])=C1"}, {"compound_id": 3259375, "pref_name": "5-NITRO-2-FURALDEHYDE", "inchikey": "SXINBFXPADXIEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H", "smiles": "[O-][N+](=O)c1ccc(o1)C=O"}, {"compound_id": 3201179, "pref_name": "1,1'-AZOBIS(1-METHYLETHYL) DIACETATE", "inchikey": "PZILQNGWHUGDLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18N2O4/c1-7(13)15-9(3,4)11-12-10(5,6)16-8(2)14/h1-6H3", "smiles": "O=C(OC(N=NC(OC(=O)C)(C)C)(C)C)C"}, {"compound_id": 3457985, "pref_name": "N-(5-(2-(5-(2-HYDROXYBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE)HYDRAZINECARBONYL)-4-METHYLTHIAZOL-2-YL)-4-METHOXYBENZAMIDE", "inchikey": "KGINLVMKKCPKLT-MAGWUSJRSA-N", "inchi": "InChI=1S/C29H23N5O5S2/c1-17-24(41-28(30-17)31-25(36)18-12-14-21(39-2)15-13-18)26(37)32-33-29-34(20-9-4-3-5-10-20)27(38)23(40-29)16-19-8-6-7-11-22(19)35/h3-16,35H,1-2H3,(H,32,37)(H,30,31,36)/b23-16-,33-29-", "smiles": "COc1ccc(cc1)C(=O)Nc2nc(C)c(s2)C(=O)N\\N=C\\3/S\\C(=C/c4ccccc4O)\\C(=O)N3c5ccccc5"}, {"compound_id": 3203000, "pref_name": "(2E,4E)-OCTA-2,4-DIENAL", "inchikey": "DVVATNQISMINCX-YTXTXJHMSA-N", "inchi": "InChI=1/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3", "smiles": "O=CC=CC=CCCC"}, {"compound_id": 3249097, "pref_name": "2,4-DIETHYLBENZENESULPHONIC ACID", "inchikey": "AMUGDZXUAMBOOT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O3S/c1-3-8-5-6-10(14(11,12)13)9(4-2)7-8/h5-7H,3-4H2,1-2H3,(H,11,12,13)", "smiles": "O=S(=O)(O)C1=CC=C(C=C1CC)CC"}, {"compound_id": 3243489, "pref_name": "3-(ALLYLOXY)-2-BROMOPROPYL DIHYDROGEN PHOSPHATE", "inchikey": "MHKZSDZGFSXPFG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12BrO5P/c1-2-3-11-4-6(7)5-12-13(8,9)10/h2,6H,1,3-5H2,(H2,8,9,10)", "smiles": "O=P(O)(O)OCC(Br)COCC=C"}, {"compound_id": 3220161, "pref_name": "2-[2-(DIMETHYLAMINO)ETHYL]-2-THIOPSEUDOUREA DIHYDROCHLORIDE", "inchikey": "FXBRVWUWVBAZKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N3S/c1-8(2)3-4-9-5(6)7/h3-4H2,1-2H3,(H3,6,7)", "smiles": "[Cl-].CN(C)CCSC(=N)N"}, {"compound_id": 3432155, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(4-METHOXYPHENYL)UREA ", "inchikey": "WBIIPEDQLRNFKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O2S/c1-20-11-8-6-10(7-9-11)16-14(19)18-15-17-12-4-2-3-5-13(12)21-15/h2-9H,1H3,(H2,16,17,18,19)", "smiles": "COc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1"}, {"compound_id": 3436393, "pref_name": "N-(5,5-DIMETHYL-2-OXO-2LAMBDA*5*-[1,3,2]DIAZAPHOSPHINAN-2-YL)-2-NITRO-BENZAMIDE", "inchikey": "ASRZKHHFWAIJIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N4O4P/c1-12(2)7-13-21(20,14-8-12)15-11(17)9-5-3-4-6-10(9)16(18)19/h3-6H,7-8H2,1-2H3,(H3,13,14,15,17,20)", "smiles": "CC1(C)CNP(=O)(NC(=O)c2ccccc2[N+](=O)[O-])NC1"}, {"compound_id": 3201319, "pref_name": "ONDANSETRON 6-O-SULFATE", "inchikey": "CCTWXRNCMQAGNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O5S/c1-11-19-7-8-21(11)10-12-3-5-16-17(18(12)22)14-9-13(26-27(23,24)25)4-6-15(14)20(16)2/h4,6-9,12H,3,5,10H2,1-2H3,(H,23,24,25)", "smiles": "Cc1nccn1CC1CCc2c(c3cc(ccc3n2C)OS(=O)(=O)O)C1=O"}, {"compound_id": 3242067, "pref_name": "BROMOACETIC ACID", "inchikey": "KDPAWGWELVVRCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)", "smiles": "OC(=O)CBr"}, {"compound_id": 2125053, "pref_name": "PREDNISONE", "inchikey": "XOFYZVNMUHMLCC-ZPOLXVRWSA-N", "inchi": "InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1", "smiles": "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO"}, {"compound_id": 3244309, "pref_name": "PENTASODIUM 5-[[2,4-DIHYDROXY-5-[[4-(6-METHYLBENZOTHIAZOL-2-YL)-3-SULPHONATOPHENYL]AZO]PHENYL]AZO]-4-HYDROXY-3-[[3-SULPHONATO-4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "NLKWMNQDZZJOEB-UHFFFAOYSA-I", "inchi": "InChI=1/C42H29N9O18S6.5Na/c1-20-2-10-28-35(12-20)70-42(43-28)27-9-5-23(15-36(27)73(61,62)63)45-48-30-18-31(34(53)19-33(30)52)49-50-32-17-26(72(58,59)60)13-21-14-38(75(67,68)69)40(41(54)39(21)32)51-46-24-6-11-29(37(16-24)74(64,65)66)47-44-22-3-7-25(8-4-22)71(55,56)57;;;;;/h2-19,52-54H,1H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC=3C(O)=C4C(N=NC5=CC(N=NC6=CC=C(C7=NC8=CC=C(C=C8S7)C)C(=C6)S(=O)(=O)[O-])=C(O)C=C5O)=CC(=CC4=CC3S(=O)(=O)[O-])S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])C=C1"}, {"compound_id": 3201934, "pref_name": "1-ISOPENTYLOXY-1-PROPOXYETHANE", "inchikey": "VPJHYSGCDYPNSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c1-5-7-11-10(4)12-8-6-9(2)3/h9-10H,5-8H2,1-4H3", "smiles": "CCCOC(C)OCCC(C)C"}, {"compound_id": 3253598, "pref_name": "[1,1'-BIPHENYL]-2,4'-DICARBOXYLIC ACID, DIMETHYL ESTER", "inchikey": "PPOLWSVBCNDIAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-19-15(17)12-9-7-11(8-10-12)13-5-3-4-6-14(13)16(18)20-2/h3-10H,1-2H3", "smiles": "COC(=O)c1ccc(cc1)c1c(cccc1)C(=O)OC"}, {"compound_id": 3261224, "pref_name": "DIOLEOYLPHOSPHATIDIC ACID", "inchikey": "MHUWZNTUIIFHAS-XPWSMXQVSA-N", "inchi": "InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/b19-17+,20-18+", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO[P](O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3460395, "pref_name": "N-(4-FLOUROPHENYL)(2,4,7-TRIOXO-1,2,3,4,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDIN-5-YL)CARBOHYDRAZIDOCARBOTHIOAMIDE", "inchikey": "XLRZCSBOZFVPNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11FN6O4S/c16-6-1-3-7(4-2-6)17-15(27)22-21-12(24)8-5-9(23)18-11-10(8)13(25)20-14(26)19-11/h1-5H,(H,21,24)(H2,17,22,27)(H3,18,19,20,23,25,26)", "smiles": "Fc1ccc(NC(=S)NNC(=O)C2=CC(=O)NC3=C2C(=O)NC(=O)N3)cc1"}, {"compound_id": 3197361, "pref_name": "1,3-PROPANEDIAMINE, N-[3-(HEXADECYLOXY)PROPYL]-", "inchikey": "JKVCENSTXGEMCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-25-22-17-20-24-19-16-18-23/h24H,2-23H2,1H3", "smiles": "CCCCCCCCCCCCCCCCOCCCNCCCN"}, {"compound_id": 3211209, "pref_name": "(S)-MEPHENYTOIN", "inchikey": "GMHKMTDVRCWUDX-LBPRGKRZSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/t12-/m0/s1", "smiles": "CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O"}, {"compound_id": 3427765, "pref_name": "DIMETHYL-{4-[(Z)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-PHENYL}-AMINE ", "inchikey": "PHDDAWSHQWUPPP-SREVYHEPSA-N", "inchi": "InChI=1S/C19H23NO3/c1-20(2)16-10-8-14(9-11-16)6-7-15-12-17(21-3)19(23-5)18(13-15)22-4/h6-13H,1-5H3/b7-6-", "smiles": "COc1cc(\\C=C/c2ccc(cc2)N(C)C)cc(OC)c1OC"}, {"compound_id": 3240674, "pref_name": "4-METHYL-2-PROPYLPENTAN-1-OL", "inchikey": "IGSWOIOCVJEQRH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-4-5-9(7-10)6-8(2)3/h8-10H,4-7H2,1-3H3", "smiles": "OCC(CCC)CC(C)C"}, {"compound_id": 3455738, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-3-METHYLPHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "NVRKUPPFSIUFIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25Cl2IN2O4/c1-14-12-15(8-9-18(14)32-11-10-19(24)25)27-21(29)16-6-5-7-17(26)20(16)22(30)28-23(2,3)13-31-4/h5-10,12H,11,13H2,1-4H3,(H,27,29)(H,28,30)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)c(C)c2"}, {"compound_id": 3216874, "pref_name": "FD&AMP", "inchikey": "RZSYLLSAWYUBPE-UHFFFAOYSA-L", "inchi": "InChI=1/C37H36N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)CN(C2=CC=C(C=C2)C(=C3C=CC(C=C3)=[N+](CC4=CC=CC(=C4)S(=O)(=O)[O-])CC)C5=CC=C(O)C=C5S(=O)(=O)[O-])CC"}, {"compound_id": 3223376, "pref_name": "(-)-ALPHA-SANTALENE", "inchikey": "KWFJIXPIFLVMPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3", "smiles": "CC(=CCCC1(C2CC3C1(C3C2)C)C)C;CC(C)=CCCC1(C)C2CC3C(C2)C13C"}, {"compound_id": 3434590, "pref_name": "3-(2,5-DIMETHYLPHENYL)-2,8-DIOXO-1-AZASPIRO[4.5]DEC-3-EN-4-YL 3,3-DIMETHYLBUTANOATE", "inchikey": "OVHUOSAMKZAHKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29NO4/c1-14-6-7-15(2)17(12-14)19-20(28-18(26)13-22(3,4)5)23(24-21(19)27)10-8-16(25)9-11-23/h6-7,12H,8-11,13H2,1-5H3,(H,24,27)", "smiles": "Cc1ccc(C)c(c1)C2=C(OC(=O)CC(C)(C)C)C3(CCC(=O)CC3)NC2=O"}, {"compound_id": 3205682, "pref_name": "10-HYDROXYCARBAZEPINE", "inchikey": "BMPDWHIDQYTSHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)", "smiles": "C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O"}, {"compound_id": 3448761, "pref_name": "4-(2,6-DICHLOROPHENYL)-N-(3,4-DICHLOROPHENYL)THIAZOL-2-AMINE", "inchikey": "VIZALNDWMFLVAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl4N2S/c16-9-5-4-8(6-12(9)19)20-15-21-13(7-22-15)14-10(17)2-1-3-11(14)18/h1-7H,(H,20,21)", "smiles": "Clc1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1Cl"}, {"compound_id": 3433725, "pref_name": "HEXYL ACETATE", "inchikey": "AOGQPLXWSUTHQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3", "smiles": "CCCCCCOC(=O)C"}, {"compound_id": 3434494, "pref_name": "O,O'-DI-N-PROPYLPHENYL[3-((S)-1-CYCLOHEXYLETHYL)THIOUREIDO]METHYLPHOSPHONATE", "inchikey": "LUEJLXPTNNKOCU-YMXDCFFPSA-N", "inchi": "InChI=1S/C22H37N2O3PS/c1-4-16-26-28(25,27-17-5-2)21(20-14-10-7-11-15-20)24-22(29)23-18(3)19-12-8-6-9-13-19/h7,10-11,14-15,18-19,21H,4-6,8-9,12-13,16-17H2,1-3H3,(H2,23,24,29)/t18-,21?/m0/s1", "smiles": "CCCOP(=O)(OCCC)C(NC(=S)N[C@@H](C)C1CCCCC1)c2ccccc2"}, {"compound_id": 3460723, "pref_name": "3-(4-(5-(3-NITROPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "UDMIIQOXPNCSHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H25N5O4/c42-35(40-33(27-14-9-15-29(22-27)41(44)45)23-32(38-40)24-10-3-1-4-11-24)26-18-20-28(21-19-26)39-34(25-12-5-2-6-13-25)37-31-17-8-7-16-30(31)36(39)43/h1-22,33H,23H2", "smiles": "[O-][N+](=O)c1cccc(c1)C2CC(=NN2C(=O)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccccc6)c7ccccc7"}, {"compound_id": 3428487, "pref_name": "(-)-CATECHINGALLATE", "inchikey": "LSHVYAFMTMFKBA-CTNGQTDRSA-N", "inchi": "InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1", "smiles": "Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c4ccc(O)c(O)c4"}, {"compound_id": 3234702, "pref_name": "4'-BROMO-2'-CHLOROACETANILIDE", "inchikey": "MITWNEIUIPGZKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrClNO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)", "smiles": "CC(=O)Nc1ccc(Br)cc1Cl"}, {"compound_id": 3212071, "pref_name": "SODIUM DODECYL SULFATE", "inchikey": "DBMJMQXJHONAFJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCCOS([O-])(=O)=O"}, {"compound_id": 3434678, "pref_name": "1-(4,4,4-TRIFLUORO-3-OXOBUTYL)-2-NITROIMINOIMIDAZOLIDINE", "inchikey": "FFQUHBBKWCABKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9F3N4O3/c8-7(9,10)5(15)1-3-13-4-2-11-6(13)12-14(16)17/h1-4H2,(H,11,12)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1CCC(=O)C(F)(F)F"}, {"compound_id": 3223645, "pref_name": "SYN 500003", "inchikey": "UODLIGAEPGYRCI-UHFFFAOYSA-N", "smiles": "OC(=O)C(OCC#C)C1=CC=C(Cl)C=C1"}, {"compound_id": 3218537, "pref_name": "4-PENTENENITRILE", "inchikey": "CFEYBLWMNFZOPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2", "smiles": "C=CCCC#N"}, {"compound_id": 3199153, "pref_name": "N-CHLOROACETYL-L-TYROSINE", "inchikey": "GDOGSOZOUAVIFX-VIFPVBQESA-N", "inchi": "InChI=1/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)", "smiles": "O=C(O)C(NC(=O)CCl)CC1=CC=C(O)C=C1"}, {"compound_id": 3196508, "pref_name": "3,5-BIS(ACETOXYACETYLAMINO)-4-CHLOROBENZONITRILE", "inchikey": "VNVBCWREJHKWSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClN3O6/c1-8(20)24-6-13(22)18-11-3-10(5-17)4-12(15(11)16)19-14(23)7-25-9(2)21/h3-4H,6-7H2,1-2H3,(H,18,22)(H,19,23)", "smiles": "CC(=O)OCC(=O)Nc1cc(cc(NC(=O)COC(C)=O)c1Cl)C#N"}, {"compound_id": 3456122, "pref_name": "6-(2,3,4-TRIMETHOXYPHENYL)CYCLOHEX-3-ENECARBONITRILE", "inchikey": "YMSJGHDALRIUAE-RYUDHWBXSA-N", "inchi": "InChI=1S/C16H19NO3/c1-18-14-9-8-13(15(19-2)16(14)20-3)12-7-5-4-6-11(12)10-17/h4-5,8-9,11-12H,6-7H2,1-3H3/t11-,12-/m0/s1", "smiles": "COc1ccc([C@H]2CC=CC[C@H]2C#N)c(OC)c1OC"}, {"compound_id": 3229034, "pref_name": "AMINES, TALLOW, 3+3 EO (R=H)", "inchikey": "JXAGXOHHOAQFIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27NO6/c14-3-7-18-11-9-16-5-1-13-2-6-17-10-12-19-8-4-15/h13-15H,1-12H2", "smiles": "OCCOCCOCCNCCOCCOCCO"}, {"compound_id": 3431644, "pref_name": "4-(3-NITROPHENYL)-3,5-BIS(CARBOETHOXY)-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE", "inchikey": "ITAOFSSOVNYZCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O6/c1-5-26-18(22)15-11(3)20-12(4)16(19(23)27-6-2)17(15)13-8-7-9-14(10-13)21(24)25/h7-10,17,20H,5-6H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCC)C"}, {"compound_id": 3430441, "pref_name": "FRIEDELINE", "inchikey": "OFMXGFHWLZPCFL-SVRPQWSVSA-N", "inchi": "InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1", "smiles": "C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]3[C@@]2(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]34C"}, {"compound_id": 3439271, "pref_name": "2,5-DIMETHOXY-BENZYLIDENE-(3-IMIDAZOL-1-YL-PROPYL)-AMINE", "inchikey": "HKTFKNAAZTVODR-LFIBNONCSA-N", "inchi": "InChI=1S/C15H19N3O2/c1-19-14-4-5-15(20-2)13(10-14)11-16-6-3-8-18-9-7-17-12-18/h4-5,7,9-12H,3,6,8H2,1-2H3/b16-11+", "smiles": "COc1ccc(OC)c(\\C=N\\CCCn2ccnc2)c1"}, {"compound_id": 3241079, "pref_name": "ACETAMINOPHEN SULFATE ESTER", "inchikey": "IGTYILLPRJOVFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)", "smiles": "CC(=O)Nc1ccc(OS(O)(=O)=O)cc1"}, {"compound_id": 2127710, "pref_name": "PAZUFLOXACIN", "inchikey": "XAGMUUZPGZWTRP-ZETCQYMHSA-N", "inchi": "InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1", "smiles": "C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23"}, {"compound_id": 2127712, "pref_name": "PD-0299685", "inchikey": "KKXFMWXZXDUYBF-BDAKNGLRSA-N", "inchi": "InChI=1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-,9+/m1/s1", "smiles": "CCC[C@@H](C)C[C@H](CN)CC(=O)O"}, {"compound_id": 3206745, "pref_name": "ACETONITRILE, (M-NITROPHENYL)-", "inchikey": "WAVKEPUFQMUGBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2", "smiles": "[O-][N+](=O)c1cc(CC#N)ccc1"}, {"compound_id": 3198090, "pref_name": "2,6-DIBROMO-N-4-HYDROXYPHENYL-P-BENZOQUINONE MONOIMINE", "inchikey": "WCUVWZMIHNUBFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H7Br2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H", "smiles": "Oc1ccc(cc1)N=C2C=C(Br)C(=O)C(=C2)Br"}, {"compound_id": 3218061, "pref_name": "TOQUIZINE", "inchikey": "ZSJNNQSQILSGMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N5O/c1-5-27-12-16-10-21-19(18-7-6-8-20(27)22(16)18)11-17(13-26(21)4)24-23(29)28-15(3)9-14(2)25-28/h6-9,12,17,19,21H,5,10-11,13H2,1-4H3,(H,24,29)", "smiles": "CCn1cc2CC3C(CC(CN3C)NC(=O)n4nc(C)cc4C)c5cccc1c25"}, {"compound_id": 3196728, "pref_name": "BENZENESULFONAMIDE, 4-AMINO-5-METHOXY-N,2-DIMETHYL-", "inchikey": "GWSQAGVGSHXRJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O3S/c1-6-4-7(10)8(14-3)5-9(6)15(12,13)11-2/h4-5,11H,10H2,1-3H3", "smiles": "CNS(=O)(=O)c1cc(OC)c(N)cc1C"}, {"compound_id": 3215902, "pref_name": "6-METHYLNICOTINAMIDE", "inchikey": "IJXDURUAYOKSIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O/c1-5-2-3-6(4-9-5)7(8)10/h2-4H,1H3,(H2,8,10)", "smiles": "CC1=NC=C(C=C1)C(=O)N"}, {"compound_id": 3447298, "pref_name": "8-(4-ACETOXY-3-((2S,3R,4S,6S)-3,4-DIACETOXY-6-(ACETOXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-2-OXO-2H-PYRAN-6-YL)-2-((Z)-2,4-DIMETHYLDEC-1-ENYL)-4,8-DIMETHYLNONA-3,5-DIENE-1,7-DIYL DIACETATE", "inchikey": "IWYYXDXTDYCKNB-ZJZGKAKLSA-N", "inchi": "InChI=1S/C46H66O15/c1-13-14-15-16-17-27(2)20-29(4)22-36(25-54-30(5)47)21-28(3)18-19-40(58-34(9)51)46(11,12)41-24-38(56-32(7)49)42(45(53)61-41)44-43(59-35(10)52)39(57-33(8)50)23-37(60-44)26-55-31(6)48/h18-19,21-22,24,27,36-37,39-40,43-44H,13-17,20,23,25-26H2,1-12H3/b19-18+,28-21+,29-22-/t27?,36?,37-,39-,40?,43+,44-/m0/s1", "smiles": "CCCCCCC(C)C\\C(=C/C(COC(=O)C)\\C=C(/C)\\C=C\\C(OC(=O)C)C(C)(C)C1=CC(=C([C@@H]2O[C@H](COC(=O)C)C[C@H](OC(=O)C)[C@H]2OC(=O)C)C(=O)O1)OC(=O)C)\\C"}, {"compound_id": 3437298, "pref_name": "2-CHLORO-3-[3-(5-IODOTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]-7-METHYLQUINOLINE", "inchikey": "APLVOSLCMHIWKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClIN3S/c1-9-2-3-10-7-11(17(18)20-12(10)6-9)13-8-14(22-21-13)15-4-5-16(19)23-15/h2-7,13,21H,8H2,1H3", "smiles": "Cc1ccc2cc(C3CC(=NN3)c4ccc(I)s4)c(Cl)nc2c1"}, {"compound_id": 3213638, "pref_name": "METHYL (R)-2-(4-HYDROXYPHENOXY)PROPIONATE", "inchikey": "UUYSCNGPNOYZMC-SSDOTTSWSA-N", "inchi": "InChI=1S/C10H12O4/c1-7(10(12)13-2)14-9-5-3-8(11)4-6-9/h3-7,11H,1-2H3/t7-/m1/s1", "smiles": "COC(=O)[C@@H](C)Oc1ccc(O)cc1"}, {"compound_id": 3261591, "pref_name": "2,3-DIHYDRO-1,5-DIMETHYL-3-OXO-2-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE", "inchikey": "QFYZFYDOEJZMDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3", "smiles": "CN1N(C(=O)C(C=O)=C1C)C1=CC=CC=C1"}, {"compound_id": 3207402, "pref_name": "2-(PHENYLTHIO)ANILINE", "inchikey": "DGBISJKLNVVJGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2", "smiles": "c1ccc(cc1)Sc2ccccc2N"}, {"compound_id": 3249107, "pref_name": "2,5-DICHLORO-4-[[2-(DIBUTYLAMINO)-4-METHYL-6-[[2-(4-SULPHOPHENYL)ETHYL]AMINO]-5-PYRIMIDINYL]AZO]BENZENESULPHONIC ACID, SODIUM SALT", "inchikey": "YAGUHXZPUOGJBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H34Cl2N6O6S2/c1-4-6-14-35(15-7-5-2)27-31-18(3)25(34-33-23-16-22(29)24(17-21(23)28)43(39,40)41)26(32-27)30-13-12-19-8-10-20(11-9-19)42(36,37)38/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,30,31,32)(H,36,37,38)(H,39,40,41)", "smiles": "[Na+].[Na+].CCCCN(CCCC)c1nc(C)c(N=Nc2cc(Cl)c(cc2Cl)[S]([O-])(=O)=O)c(NCCc3ccc(cc3)[S]([O-])(=O)=O)n1"}, {"compound_id": 3250151, "pref_name": "4-METHYLTHIAZOLE-5-PROPANOL", "inchikey": "RCYGJEJBLJTNJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NOS/c1-6-7(3-2-4-9)10-5-8-6/h5,9H,2-4H2,1H3", "smiles": "Cc1c(CCCO)scn1"}, {"compound_id": 3256296, "pref_name": "N-(2-HYDROXYETHYL)-5-ISOBUTYL-3-METHOXYSALICYLAMIDE", "inchikey": "DDAWESDWNNSGLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO4/c1-9(2)6-10-7-11(14(18)15-4-5-16)13(17)12(8-10)19-3/h7-9,16-17H,4-6H2,1-3H3,(H,15,18)", "smiles": "COc1c(O)c(cc(CC(C)C)c1)C(=O)NCCO"}, {"compound_id": 3456679, "pref_name": "1,1,1-TRIFLUORO-3-(O-TOLYLTHIO)PROPAN-2-ONE", "inchikey": "PYROHQUYGVOELJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9F3OS/c1-7-4-2-3-5-8(7)15-6-9(14)10(11,12)13/h2-5H,6H2,1H3", "smiles": "Cc1ccccc1SCC(=O)C(F)(F)F"}, {"compound_id": 3205781, "pref_name": "P-NITROBENZYL (6R-TRANS)-7-AMINO-3-CHLORO-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE MONOHYDROCHLORIDE", "inchikey": "QUSLYJRJAKKYQP-HTMVYDOJSA-N", "inchi": "InChI=1S/C14H12ClN3O5S/c15-9-6-24-13-10(16)12(19)17(13)11(9)14(20)23-5-7-1-3-8(4-2-7)18(21)22/h1-4,10,13H,5-6,16H2/t10-,13+/m1/s1", "smiles": "[Cl-].N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCc1ccc(cc1)[N+](=O)[O-])Cl.[H+]"}, {"compound_id": 3199473, "pref_name": "4-CHLORO-8-(TRIFLUOROMETHYL)QUINOLINE", "inchikey": "LINGICLAECZKAW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H5ClF3N/c11-8-4-5-15-9-6(8)2-1-3-7(9)10(12,13)14/h1-5H", "smiles": "FC(F)(F)C1=CC=CC2=C(Cl)C=CN=C21"}, {"compound_id": 3200999, "pref_name": "2-PENTENE, 3,4,4-TRIMETHYL-", "inchikey": "FZQMZRXKWHQJAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16/c1-6-7(2)8(3,4)5/h6H,1-5H3/b7-6+", "smiles": "C/C=C(C)/C(C)(C)C"}, {"compound_id": 3442091, "pref_name": "1-(4-PYRIDYL)-1-BUTANOL", "inchikey": "ROVFFIGUCBTDGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-2-3-9(11)8-4-6-10-7-5-8/h4-7,9,11H,2-3H2,1H3", "smiles": "CCCC(O)c1ccncc1"}, {"compound_id": 3207578, "pref_name": "2-(4-CHLOROPHENYL)-3-METHYLBUTYRONITRILE", "inchikey": "RBGSZIRWNWQDOK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12ClN/c1-8(2)11(7-13)9-3-5-10(12)6-4-9/h3-6,8,11H,1-2H3", "smiles": "N#CC(C1=CC=C(Cl)C=C1)C(C)C"}, {"compound_id": 3443142, "pref_name": "ETHYL 4-(4-(3-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "JPAXMYJRRRYMLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClF3N4O2S2/c1-3-32-19(31)17-11(2)27-20(33)30-18(17)12-4-7-14(8-5-12)28-21(34)29-16-9-6-13(10-15(16)23)22(24,25)26/h4-10,18H,3H2,1-2H3,(H2,27,30,33)(H2,28,29,34)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3ccc(cc3Cl)C(F)(F)F)cc2"}, {"compound_id": 3256051, "pref_name": "ACETIC ACID, HYDROXY-, ETHYL ESTER", "inchikey": "ZANNOFHADGWOLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c1-2-7-4(6)3-5/h5H,2-3H2,1H3", "smiles": "CCOC(=O)CO"}, {"compound_id": 3242036, "pref_name": "N-(4-HYDROXYPHENYL)NONAN-1-AMIDE", "inchikey": "VQLURHRLTDWRLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c1-2-3-4-5-6-7-8-15(18)16-13-9-11-14(17)12-10-13/h9-12,17H,2-8H2,1H3,(H,16,18)", "smiles": "CCCCCCCCC(=O)Nc1ccc(O)cc1"}, {"compound_id": 3206158, "pref_name": "2,4-DIMETHYLPENTAN-3-ONE OXIME", "inchikey": "PULCKIYKBGOTTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO/c1-5(2)7(8-9)6(3)4/h5-6,9H,1-4H3", "smiles": "CC(C)C(=NO)C(C)C"}, {"compound_id": 2125999, "pref_name": "BISANTRENE", "inchikey": "NJSMWLQOCQIOPE-OCHFTUDZSA-N", "inchi": "InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13+,28-14+", "smiles": "C(=N/NC1=NCCN1)\\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12"}, {"compound_id": 3254076, "pref_name": "2-PROPYNOIC ACID, 3-PHENYL-", "inchikey": "XNERWVPQCYSMLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)", "smiles": "OC(=O)C#Cc1ccccc1"}, {"compound_id": 3432369, "pref_name": "1-[3-(FURAN-2-YL)-4,5-DIHYDRO-5-(3,4-DIMETHOXYPHENYL)-PYRAZOL-1-YL]ETHANONE ", "inchikey": "VQBGLWOCHSFBGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O4/c1-11(20)19-14(10-13(18-19)15-5-4-8-23-15)12-6-7-16(21-2)17(9-12)22-3/h4-9,14H,10H2,1-3H3", "smiles": "COc1ccc(cc1OC)C2CC(=NN2C(=O)C)c3occc3"}, {"compound_id": 3261901, "pref_name": "3-(P-NONYLPHENOXY)PROPANE-1,2-DIOL", "inchikey": "IHMSRKRQXGKFCB-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O3/c1-2-3-4-5-6-7-8-9-16-10-12-18(13-11-16)21-15-17(20)14-19/h10-13,17,19-20H,2-9,14-15H2,1H3", "smiles": "OCC(O)COC1=CC=C(C=C1)CCCCCCCCC"}, {"compound_id": 3252933, "pref_name": "1,3,3-TRIMETHYL-2-[[METHYL[4-(PHENYLAZO)PHENYL]HYDRAZONO]METHYL]-3H-INDOLIUM CHLORIDE", "inchikey": "VFWIORFZDNFZID-UHFFFAOYSA-M", "inchi": "InChI=1/C25H26N5.ClH/c1-25(2)22-12-8-9-13-23(22)29(3)24(25)18-26-30(4)21-16-14-20(15-17-21)28-27-19-10-6-5-7-11-19;/h5-18H,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].N(=NC1=CC=C(C=C1)N(N=CC2=[N+](C=3C=CC=CC3C2(C)C)C)C)C=4C=CC=CC4"}, {"compound_id": 3201924, "pref_name": "N-MYRISTOYL-L-SERINE", "inchikey": "PNOPPKWUFKUHSX-HNNXBMFYSA-N", "inchi": "InChI=1/C17H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)18-15(14-19)17(21)22/h15,19H,2-14H2,1H3,(H,18,20)(H,21,22)", "smiles": "CCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)O"}, {"compound_id": 3433683, "pref_name": "N-(16-OXOAZACYCLOHEXADECAN-5-YL)THIOPHENE-2-SULFONAMIDE", "inchikey": "WUPISUOELPZCJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32N2O3S2/c22-18-13-8-6-4-2-1-3-5-7-11-17(12-9-15-20-18)21-26(23,24)19-14-10-16-25-19/h10,14,16-17,21H,1-9,11-13,15H2,(H,20,22)", "smiles": "O=C1CCCCCCCCCCC(CCCN1)NS(=O)(=O)c2cccs2"}, {"compound_id": 3451136, "pref_name": "3-ACRIDIN-9-YLMETHYL-5-(3-BROMO-4-METHOXY-BENZYLIDENE)-THIAZOLIDINE-2,4-DIONE", "inchikey": "AQGDYTXMPLSTTP-QRVIBDJDSA-N", "inchi": "InChI=1S/C25H17BrN2O3S/c1-31-22-11-10-15(12-19(22)26)13-23-24(29)28(25(30)32-23)14-18-16-6-2-4-8-20(16)27-21-9-5-3-7-17(18)21/h2-13H,14H2,1H3/b23-13-", "smiles": "COc1ccc(\\C=C\\2/SC(=O)N(Cc3c4ccccc4nc5ccccc35)C2=O)cc1Br"}, {"compound_id": 3245299, "pref_name": "FURAN, 2,5-DIHYDRO-2,5-DIMETHOXY-", "inchikey": "WXFWXFIWDGJRSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-7-5-3-4-6(8-2)9-5/h3-6H,1-2H3", "smiles": "COC1OC(OC)C=C1"}, {"compound_id": 3449014, "pref_name": "1-BENZYL-3-(HYDROXY(2-(TRIFLUOROMETHYL)PHENYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "RXBYDWNULXSQJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20F3NO2/c21-20(22,23)17-11-5-4-9-15(17)18(25)16-10-6-12-24(19(16)26)13-14-7-2-1-3-8-14/h1-5,7-9,11,16,18,25H,6,10,12-13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccccc3C(F)(F)F"}, {"compound_id": 3209213, "pref_name": "BENZOXAZOLE, 2-METHYL-", "inchikey": "DQSHFKPKFISSNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3", "smiles": "Cc1oc2ccccc2n1"}, {"compound_id": 3250263, "pref_name": "[(PENTABROMOPHENYL)METHYL]TRIPHENYLPHOSPHONIUM BROMIDE", "inchikey": "WIUMRKTZUGNBEB-UHFFFAOYSA-M", "inchi": "InChI=1/C25H17Br5P.BrH/c26-21-20(22(27)24(29)25(30)23(21)28)16-31(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H,16H2;1H/q+1;/p-1", "smiles": "[Br-].BrC=1C(Br)=C(Br)C(=C(Br)C1Br)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4"}, {"compound_id": 3452879, "pref_name": "(E)-5'-(4-ISOPROPYLTHIAZOL-2-YL)-4'-PHENYL-4'H-1',2',4'-TRIAZOL-3'-YLTHIO-(4''-HYDROXYBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "VDIFPRGCSHAWOZ-WYMPLXKRSA-N", "inchi": "InChI=1S/C23H22N6O2S2/c1-15(2)19-13-32-22(25-19)21-27-28-23(29(21)17-6-4-3-5-7-17)33-14-20(31)26-24-12-16-8-10-18(30)11-9-16/h3-13,15,30H,14H2,1-2H3,(H,26,31)/b24-12+", "smiles": "CC(C)c1csc(n1)c2nnc(SCC(=O)N\\N=C\\c3ccc(O)cc3)n2c4ccccc4"}, {"compound_id": 3261185, "pref_name": "3-METHYLHEXAN-3-OL", "inchikey": "KYWJZCSJMOILIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H16O/c1-4-6-7(3,8)5-2/h8H,4-6H2,1-3H3", "smiles": "OC(C)(CC)CCC"}, {"compound_id": 3194117, "pref_name": "A,A,A-TRIFLUORO-M-TOLUONITRILE", "inchikey": "OGOBINRVCUWLGN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H", "smiles": "N#CC1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 3213712, "pref_name": "ISOPROPYL THIOGLYCOLATE", "inchikey": "KLHDJBCAYIXOTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2S/c1-4(2)7-5(6)3-8/h4,8H,3H2,1-2H3", "smiles": "CC(C)OC(=O)CS"}, {"compound_id": 3252445, "pref_name": "N(4)-ACETYLSULFADOXINE", "inchikey": "PBSUUNCQTRDFCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O5S/c1-9(19)17-10-4-6-11(7-5-10)24(20,21)18-13-12(22-2)14(23-3)16-8-15-13/h4-8H,1-3H3,(H,17,19)(H,15,16,18)", "smiles": "COc1ncnc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)c1OC"}, {"compound_id": 3217100, "pref_name": "DIETHYL 2-(PROPAN-2-YL)-1,3-DIOXANE-5,5-DICARBOXYLATE", "inchikey": "IELCLUJNTNQUEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O6/c1-5-16-11(14)13(12(15)17-6-2)7-18-10(9(3)4)19-8-13/h9-10H,5-8H2,1-4H3", "smiles": "CCOC(=O)C1(COC(OC1)C(C)C)C(=O)OCC"}, {"compound_id": 3450066, "pref_name": "5-[[4-(PHENYLACETYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "IULORPIYOOGGFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O3S/c21-16(11-12-4-2-1-3-5-12)23-14-8-6-13(7-9-14)10-15-17(22)20-18(24)19-15/h1-9,15H,10-11H2,(H2,19,20,22,24)", "smiles": "O=C(Cc1ccccc1)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 2124062, "pref_name": "FOSTAMATINIB DISODIUM", "inchikey": "ZQGJCHHKJNSPMS-UHFFFAOYSA-L", "inchi": "InChI=1S/C23H26FN6O9P.2Na.6H2O/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4;;;;;;;;/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29);;;6*1H2/q;2*+1;;;;;;/p-2", "smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])[O-])C(=O)C(C)(C)O4)n2)cc(OC)c1OC.O.O.O.O.O.O.[Na+].[Na+]"}, {"compound_id": 3202502, "pref_name": "FORMAMIDE, N,N'-1,6-HEXANEDIYLBIS[N-(2,2,6,6-TETRAMETHYL-4-PIPERIDINYL)-", "inchikey": "UONLDZHKYCFZRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3", "smiles": "CC1(C)CC(CC(C)(C)N1)N(CCCCCCN(C=O)C1CC(C)(C)NC(C)(C)C1)C=O"}, {"compound_id": 3213317, "pref_name": "AFZELIN", "inchikey": "SOSLMHZOJATCCP-AEIZVZFYSA-N", "inchi": "InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O"}, {"compound_id": 3251977, "pref_name": "1-[4-(4-PROPYLCYCLOHEXYL)PHENYL]ETHANONE", "inchikey": "UWGGZNZTKLZDNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O/c1-3-4-14-5-7-16(8-6-14)17-11-9-15(10-12-17)13(2)18/h9-12,14,16H,3-8H2,1-2H3", "smiles": "CCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)C"}, {"compound_id": 3225073, "pref_name": "TRISODIUM 7-[[4-[(4-AMINOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONATE", "inchikey": "RERCKWQOVYFXFL-UHFFFAOYSA-K", "smiles": "[Na+].[Na+].[Na+].Nc1ccc(cc1)N=Nc1ccc(cc1)N=Nc1cc(c2cc(cc(c2c1)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O"}, {"compound_id": 3439064, "pref_name": "3-CARBAMOYL-1-(4-METHOXY-PHENYLCARBAMOYL-METHYL)-PYRIDINIUM CHLORIDE", "inchikey": "CVTBOZMDXNAXDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15N3O3.ClH/c1-21-13-6-4-12(5-7-13)17-14(19)10-18-8-2-3-11(9-18)15(16)20;/h2-9H,10H2,1H3,(H2-,16,17,19,20);1H", "smiles": "[Cl-].COc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)N)cc1"}, {"compound_id": 3225079, "pref_name": "2-CHLOROETHYL PALMITATE", "inchikey": "CPFFARIYTPCNJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H35ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCl"}, {"compound_id": 3212807, "pref_name": "TOLUENE-4-SULPHONOHYDRAZIDE", "inchikey": "ICGLPKIVTVWCFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,8H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)NN"}, {"compound_id": 3436868, "pref_name": "3-FLUORO-2',4',6'-TRIHYDROXYCHALCONE", "inchikey": "UAYCAONEEJHPOO-SNAWJCMRSA-N", "inchi": "InChI=1S/C15H11FO4/c16-10-3-1-2-9(6-10)4-5-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,17,19-20H/b5-4+", "smiles": "Oc1cc(O)c(C(=O)\\C=C\\c2cccc(F)c2)c(O)c1"}, {"compound_id": 3235163, "pref_name": "1,3,4-OXADIAZOLE-2(3H)-THIONE, 5-PHENYL-", "inchikey": "FOHWXVBZGSVUGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)", "smiles": "S=c1[nH]nc(o1)c1ccccc1"}, {"compound_id": 3222813, "pref_name": "P-(TRIFLUOROMETHOXY)PHENOL", "inchikey": "WDRJNKMAZMEYOF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5F3O2/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H", "smiles": "FC(F)(F)OC1=CC=C(O)C=C1"}, {"compound_id": 3229331, "pref_name": "LOPINAVIR, D-VALINE DIASTEREOMER-", "inchikey": "KJHKTHWMRKYKJE-UQJYGFKOSA-N", "inchi": "InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34+/m0/s1", "smiles": "CC(C)[C@H](C(=N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)N=C(COc1c(C)cccc1C)O)O)O)N1CCCN=C1O"}, {"compound_id": 3251589, "pref_name": "SODIUM 2-[3-[[1-(4-CHLOROPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-4-HYDROXYBENZOYL]BENZOATE", "inchikey": "ILZBFTIKEGUGFA-UHFFFAOYSA-M", "inchi": "InChI=1/C24H17ClN4O5.Na/c1-13-21(23(32)29(28-13)16-9-7-15(25)8-10-16)27-26-19-12-14(6-11-20(19)30)22(31)17-4-2-3-5-18(17)24(33)34;/h2-12,21,30H,1H3,(H,33,34);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=CC1C(=O)C2=CC=C(O)C(N=NC3C(=O)N(N=C3C)C4=CC=C(Cl)C=C4)=C2"}, {"compound_id": 3203828, "pref_name": "SELAGOLINE", "inchikey": "ODKOKIUKHXCUOB-UYJHQMFVSA-N", "inchi": "InChI=1S/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h8,12-15,18H,2-7,9-10H2,1H3/t12-,13+,14+,15+,16+/m0/s1", "smiles": "CC1=C[C@H]2C[C@H]([C@H]3CCCN4CCC[C@H]2[C@]34C1)O"}, {"compound_id": 3228057, "pref_name": "HEXAMETHYLENEDIAMINETETRAACETIC ACID", "inchikey": "YGDVXSDNEFDTGV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)", "smiles": "O=C(O)CN(CC(=O)O)CCCCCCN(CC(=O)O)CC(=O)O"}, {"compound_id": 3442938, "pref_name": "4-[4-(1H-BENZO[G]PYRAZOLO[3,4-B]QUINOLINE-3-YLAZO-3-METHYL-5-OXO-4,5-DIHYDRO-PYRAZOL-1-YL]-2,5-DICHLORO-BENZENESULPHONICACID", "inchikey": "AWORGDXESRFWQT-SJCQXOIGSA-N", "inchi": "InChI=1S/C24H15Cl2N7O4S/c1-11-21(24(34)33(32-11)19-9-17(26)20(10-16(19)25)38(35,36)37)28-30-23-15-7-14-6-12-4-2-3-5-13(12)8-18(14)27-22(15)29-31-23/h2-10,21H,1H3,(H,27,29,31)(H,35,36,37)/b30-28+", "smiles": "CC1=NN(C(=O)C1N=Nc2n[nH]c3nc4cc5ccccc5cc4cc23)c6cc(Cl)c(cc6Cl)S(=O)(=O)O"}, {"compound_id": 3438543, "pref_name": "(E)-1-(3-BROMO-2-HYDROXYL-4,6-DIMETHOXYPHENYL)-3-(3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "WPEOSXIQWYNPEC-VOTSOKGWSA-N", "inchi": "InChI=1S/C17H14BrNO6/c1-24-13-9-14(25-2)16(18)17(21)15(13)12(20)7-6-10-4-3-5-11(8-10)19(22)23/h3-9,21H,1-2H3/b7-6+", "smiles": "COc1cc(OC)c(C(=O)\\C=C\\c2cccc(c2)[N+](=O)[O-])c(O)c1Br"}, {"compound_id": 3429711, "pref_name": "E319", "inchikey": "BGNXCDMCOKJUMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3", "smiles": "CC(C)(C)c1cc(O)ccc1O"}, {"compound_id": 3229549, "pref_name": "2-CHLORO-4-FLUOROBENZALDEHYDE", "inchikey": "KMQWNQKESAHDKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClFO/c8-7-3-6(9)2-1-5(7)4-10/h1-4H", "smiles": "Fc1ccc(C=O)c(Cl)c1"}, {"compound_id": 3252263, "pref_name": "(2S)-N-[2-(1H-IMIDAZOL-2-YL)ETHYL]PYRROLIDINE-2-CARBOXAMIDE", "inchikey": "NPBSJIBSVYXQHN-QMMMGPOBSA-N", "inchi": "InChI=1S/C10H16N4O/c15-10(8-2-1-4-11-8)14-5-3-9-12-6-7-13-9/h6-8,11H,1-5H2,(H,12,13)(H,14,15)/t8-/m0/s1", "smiles": "O=C(NCCc1ncc[nH]1)[C@@H]1CCCN1"}, {"compound_id": 3450480, "pref_name": "2,8-DICHLORO-4,10-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE", "inchikey": "BDNRRBLJHVDDGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl2N2/c1-10-3-14(18)5-12-7-21-9-20(16(10)12)8-13-6-15(19)4-11(2)17(13)21/h3-6H,7-9H2,1-2H3", "smiles": "Cc1cc(Cl)cc2CN3CN(Cc4cc(Cl)cc(C)c34)c12"}, {"compound_id": 3233774, "pref_name": "BIS(2-ETHYLBUTYL) AZELATE", "inchikey": "HFEFYTCEBRSONX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O4/c1-5-18(6-2)16-24-20(22)14-12-10-9-11-13-15-21(23)25-17-19(7-3)8-4/h18-19H,5-17H2,1-4H3", "smiles": "CCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CC"}, {"compound_id": 2127636, "pref_name": "ORM-12741", "inchikey": "OCUKPFWNSAAHRP-QZTJIDSGSA-N", "inchi": "InChI=1S/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3/t17-,18-/m1/s1", "smiles": "COC[C@@]1(C)CCCN2CCc3c(oc4ccccc34)[C@@H]21"}, {"compound_id": 3452050, "pref_name": "4,6-DIACETYL-1,3-DI(3-CHLOROPHENYLCARBONYLOXY)BENZENE", "inchikey": "NWOCCRQGDXPBTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16Cl2O6/c1-13(27)19-11-20(14(2)28)22(32-24(30)16-6-4-8-18(26)10-16)12-21(19)31-23(29)15-5-3-7-17(25)9-15/h3-12H,1-2H3", "smiles": "CC(=O)c1cc(C(=O)C)c(OC(=O)c2cccc(Cl)c2)cc1OC(=O)c3cccc(Cl)c3"}, {"compound_id": 3194754, "pref_name": "A-METHYLTHIOPHENE-2-METHANETHIOL", "inchikey": "NCCCTQRHFVSOMP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8S2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3", "smiles": "SC(C=1SC=CC1)C"}, {"compound_id": 3459993, "pref_name": "(2Z,4Z)-10-METHYL-N-(2,4-DIMETHYLPHENYL)-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "HUXPELUXINWQKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4S/c1-12-7-8-17(14(3)9-12)22-20-24-21-11-16-10-15-6-4-5-13(2)18(15)23-19(16)25-20/h4-11H,1-3H3,(H,22,24)", "smiles": "Cc1ccc(NC2=NN=Cc3cc4cccc(C)c4nc3S2)c(C)c1"}, {"compound_id": 3253963, "pref_name": "BENZAMIDE, N-(2-PHENYLETHYL)- (9CI)", "inchikey": "DAVRGGJTJDTVQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO/c17-15(14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,16,17)", "smiles": "O=C(NCCc1ccccc1)c1ccccc1"}, {"compound_id": 3237422, "pref_name": "(2-(AMINOMETHYL)PHENYL)ACETIC ACID", "inchikey": "VLOIVYPDUSVCLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)", "smiles": "NCc1ccccc1CC(=O)O"}, {"compound_id": 3232236, "pref_name": "HEXANE-1,6-DIAMINE ACETATE", "inchikey": "HSKTULZIVGWQHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16N2.C2H4O2/c7-5-3-1-2-4-6-8;1-2(3)4/h1-8H2;1H3,(H,3,4)", "smiles": "CC(=O)O.NCCCCCCN"}, {"compound_id": 3255325, "pref_name": "2,3-DIMETHYLQUINOLINE", "inchikey": "FBOFHVFMPNNIKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N/c1-8-7-10-5-3-4-6-11(10)12-9(8)2/h3-7H,1-2H3", "smiles": "C1=C(C)C(=NC2=C1C=CC=C2)C"}, {"compound_id": 3442745, "pref_name": "(2S)-(9H-FLUOREN-9-YL)METHYL 2-(3-ETHOXY-1-((3AS,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLCARBAMOYL)PYRROLIDINE-1-CARBOXYLATE", "inchikey": "UVVCCYOWBWTPTE-OXSABXTISA-N", "inchi": "InChI=1S/C33H40N2O9/c1-5-40-26(36)17-24(27-28(39-4)29-31(42-27)44-33(2,3)43-29)34-30(37)25-15-10-16-35(25)32(38)41-18-23-21-13-8-6-11-19(21)20-12-7-9-14-22(20)23/h6-9,11-14,23-25,27-29,31H,5,10,15-18H2,1-4H3,(H,34,37)/t24?,25-,27?,28+,29-,31-/m0/s1", "smiles": "CCOC(=O)CC(NC(=O)[C@@H]1CCCN1C(=O)OCC2c3ccccc3c4ccccc24)C5O[C@H]6OC(C)(C)O[C@H]6[C@@H]5OC"}, {"compound_id": 3458241, "pref_name": "1-PHENYL-3-(PYRIDIN-4-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID BENZYLAMIDE", "inchikey": "OLBSNYAPAWFBNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N4O/c27-22(24-15-17-7-3-1-4-8-17)20-16-26(19-9-5-2-6-10-19)25-21(20)18-11-13-23-14-12-18/h1-14,16H,15H2,(H,24,27)", "smiles": "O=C(NCc1ccccc1)c2cn(nc2c3ccncc3)c4ccccc4"}, {"compound_id": 3217802, "pref_name": "2,4,4,4-TETRACHLORO-2-BUTENAL", "inchikey": "SBJGGOPLEWSLBN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H2Cl4O/c5-3(2-9)1-4(6,7)8/h1-2H", "smiles": "O=CC(Cl)=CC(Cl)(Cl)Cl"}, {"compound_id": 3198098, "pref_name": "SODIUM 4-(PERFLUORO(3,4-DIMETHYLHEX-3-EN-2-YLOXY))BENZENE-1-SULFONATE", "inchikey": "GZRNRYCQJMKNSM-UHFFFAOYSA-M", "inchi": "InChI=1S/C14H5F15O4S/c15-9(16,13(24,25)26)7(11(18,19)20)8(12(21,22)23)10(17,14(27,28)29)33-5-1-3-6(4-2-5)34(30,31)32/h1-4H,(H,30,31,32)/b8-7+", "smiles": "[Na+].[O-]S(=O)(=O)C1=CC=C(OC(F)(C(=C(C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1"}, {"compound_id": 3198078, "pref_name": "1,4,5,6-TETRAHYDRO-3-PHENYLCYCLOPENTAPYRAZOLE", "inchikey": "VHFKRPJDQQZAOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2/c1-2-5-9(6-3-1)12-10-7-4-8-11(10)13-14-12/h1-3,5-6H,4,7-8H2,(H,13,14)", "smiles": "C1Cc2c(C1)c(n[nH]2)c1ccccc1"}, {"compound_id": 2123199, "pref_name": "BEXAROTENE", "inchikey": "NAVMQTYZDKMPEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)", "smiles": "C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C"}, {"compound_id": 3224879, "pref_name": "DIETHYLBIPHENYL", "inchikey": "VYVNYOJZPQVWHK-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18/c1-3-13-9-5-7-11-15(13)16-12-8-6-10-14(16)4-2/h5-12H,3-4H2,1-2H3", "smiles": "C=1C=CC(=C(C1)C=2C=CC=CC2CC)CC"}, {"compound_id": 3450122, "pref_name": "3-(4-(2-ETHYLBUTYL)PHENOXY)PROPYL METHYLCARBAMATE", "inchikey": "FEJYIMYSXSBYCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3/c1-4-14(5-2)13-15-7-9-16(10-8-15)20-11-6-12-21-17(19)18-3/h7-10,14H,4-6,11-13H2,1-3H3,(H,18,19)", "smiles": "CCC(CC)Cc1ccc(OCCCOC(=O)NC)cc1"}, {"compound_id": 3192825, "pref_name": "4-(1,1-DIMETHYLETHYL)CYCLOHEXYL ACRYLATE", "inchikey": "LAIJAUHBAWLPCO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-5-12(14)15-11-8-6-10(7-9-11)13(2,3)4/h5,10-11H,1,6-9H2,2-4H3", "smiles": "O=C(OC1CCC(CC1)C(C)(C)C)C=C"}, {"compound_id": 3449021, "pref_name": "1-BENZYL-3-((3,4-DIHYDROXYPHENYL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "FWDXPZKJQCPPED-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO4/c21-16-9-8-14(11-17(16)22)18(23)15-7-4-10-20(19(15)24)12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15,18,21-23H,4,7,10,12H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccc(O)c(O)c3"}, {"compound_id": 3211753, "pref_name": "SODIUM 4-{[(4E)-4,6-DIMETHYLHEPT-4-EN-3-YL]OXY}BENZENE-1-SULFONATE", "inchikey": "MOCCJVUOTMVYOZ-UHFFFAOYSA-M", "inchi": "InChI=1S/C15H5F17O4S/c16-8(9(17,13(24,25)26)14(27,28)29)7(11(19,20)21)10(18,12(22,23)15(30,31)32)36-5-1-3-6(4-2-5)37(33,34)35/h1-4H,(H,33,34,35)/b8-7+", "smiles": "[Na+].[O-]S(=O)(=O)C1=CC=C(OC(F)(C(=C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3250217, "pref_name": "1,3-PROPANEDIOL, 2-ETHYL-2-(HYDROXYMETHYL)-, C5-9 CARBOXYLATES", "inchikey": "OCELHTPLFGWCNG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O4/c1-3-5-6-7-8-12(16)17-11-13(4-2,9-14)10-15/h14-15H,3-11H2,1-2H3", "smiles": "O=C(OCC(CO)(CO)CC)CCCCCC"}, {"compound_id": 3456628, "pref_name": "1-(2-(BENZO[B]THIOPHEN-3-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "KZDVHICYWXIVJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21NOS/c1-15-13-23(21(24)20(15)16-9-5-4-6-10-16)22(2,3)18-14-25-19-12-8-7-11-17(18)19/h4-12,14H,13H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2csc3ccccc23)c4ccccc4"}, {"compound_id": 3123016, "pref_name": "ZETELETINIB ADIPATE", "inchikey": "KIKHVJAFGVCFGH-UHFFFAOYSA-N", "inchi": "InChI=1S/2C25H23F3N4O4.C6H10O4/c2*1-24(2,25(26,27)28)21-11-23(36-32-21)31-22(33)7-14-5-6-17(29-12-14)16-8-15-9-19(34-3)20(35-4)10-18(15)30-13-16;7-5(8)3-1-2-4-6(9)10/h2*5-6,8-13H,7H2,1-4H3,(H,31,33);1-4H2,(H,7,8)(H,9,10)", "smiles": "COc1cc2cc(-c3ccc(CC(=O)Nc4cc(C(C)(C)C(F)(F)F)no4)cn3)cnc2cc1OC.COc1cc2cc(-c3ccc(CC(=O)Nc4cc(C(C)(C)C(F)(F)F)no4)cn3)cnc2cc1OC.O=C(O)CCCCC(=O)O"}, {"compound_id": 3220107, "pref_name": "N-CARBAMYL-L-GLUTAMIC ACID", "inchikey": "LCQLHJZYVOQKHU-VKHMYHEASA-N", "inchi": "InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1", "smiles": "NC(=O)N[C@@H](CCC(O)=O)C(O)=O"}, {"compound_id": 3219314, "pref_name": "SODIUM 2,9-DIMETHYL-4,7-DIPHENYL-1,10-PHENANTHROLINESULPHONATE", "inchikey": "FPVZQCHZAIGOPA-UHFFFAOYSA-M", "inchi": "InChI=1/C26H22N2O3S.Na/c1-17-15-22(18-9-5-3-6-10-18)20-13-14-21-23(19-11-7-4-8-12-19)16-26(2,32(29,30)31)28-25(21)24(20)27-17;/h3-16,28H,1-2H3,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1(C=C(C=2C=CC=CC2)C=3C=CC4=C(N=C(C=C4C=5C=CC=CC5)C)C3N1)C"}, {"compound_id": 3444863, "pref_name": "6-[3-(4-METHOXYPHENYLAMINO)PROPYL]NAPHTHALENE-1,4-DIYL DIACETATE", "inchikey": "WYCQQLMKBLIQQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25NO5/c1-16(26)29-23-12-13-24(30-17(2)27)22-15-18(6-11-21(22)23)5-4-14-25-19-7-9-20(28-3)10-8-19/h6-13,15,25H,4-5,14H2,1-3H3", "smiles": "COc1ccc(NCCCc2ccc3c(OC(=O)C)ccc(OC(=O)C)c3c2)cc1"}, {"compound_id": 3442216, "pref_name": "(Z)-4'-HYDROXY-3'-METHOXYAURONE", "inchikey": "KNIKQAVPAFENMU-DHDCSXOGSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-14-8-10(6-7-12(14)17)9-15-16(18)11-4-2-3-5-13(11)20-15/h2-9,17H,1H3/b15-9-", "smiles": "COc1cc(\\C=C\\2/Oc3ccccc3C2=O)ccc1O"}, {"compound_id": 3252225, "pref_name": "N-METHYL-3-PHENYL-3-(PYRIDIN-2-YL)PROPANAMIDE", "inchikey": "CKQJTGWITOTSIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O/c1-16-15(18)11-13(12-7-3-2-4-8-12)14-9-5-6-10-17-14/h2-10,13H,11H2,1H3,(H,16,18)", "smiles": "CNC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1"}, {"compound_id": 3217320, "pref_name": "PERFLUORO-2,3-BIS(2,5-DIMETHYL-1,4-DIOXAN-3-OXY)BUTANE", "inchikey": "AUDGRIDGLXZITI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16F30O6/c17-1(7(23,24)25,49-15(45)5(21,11(35,36)37)47-13(41,42)3(19,51-15)9(29,30)31)2(18,8(26,27)28)50-16(46)6(22,12(38,39)40)48-14(43,44)4(20,52-16)10(32,33)34", "smiles": "FC(F)(F)C(F)(OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F)C(F)(OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3250457, "pref_name": "CLOSIRAMINE", "inchikey": "BYUAWKXUYPHXSR-UHFFFAOYSA-N", "inchi": "InChI=1/C18H21ClN2/c1-21(2)11-9-17-16-8-7-15(19)12-14(16)6-5-13-4-3-10-20-18(13)17/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3", "smiles": "ClC1=CC=C2C(=C1)CCC3=CC=CN=C3C2CCN(C)C"}, {"compound_id": 3231578, "pref_name": "(2,4-DIAMINOPHENOXY)ACETIC ACID", "inchikey": "UEANEAODIZOETQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4,9-10H2,(H,11,12)", "smiles": "Nc1cc(N)c(OCC(=O)O)cc1"}, {"compound_id": 3234693, "pref_name": "6-AMINO-2(1H)-PYRIMIDINETHIONE", "inchikey": "DCPSTSVLRXOYGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)", "smiles": "Nc1ccnc(=S)[nH]1"}, {"compound_id": 3460142, "pref_name": "1-AMINO-3-[2-(4-PHENOXY)-6-METHYLQUINOLIN-3-YL]PYRIDO[1,2-A]BENZIMIDAZOLE-2,4-DICARBONITRILE", "inchikey": "SQUZGROXXZZWGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18N6O/c1-17-11-12-23-18(13-17)14-20(29(34-23)36-19-7-3-2-4-8-19)26-21(15-30)27(32)35-25-10-6-5-9-24(25)33-28(35)22(26)16-31/h2-14H,32H2,1H3", "smiles": "Cc1ccc2nc(Oc3ccccc3)c(cc2c1)c4c(C#N)c(N)n5c6ccccc6nc5c4C#N"}, {"compound_id": 3193504, "pref_name": "3-(5-CHLORO-2-THIENYL)-5-METHYLISOXAZOLE-4-CARBOXYLIC ACID", "inchikey": "WWFRJIAXONKBSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO3S/c1-4-7(9(12)13)8(11-14-4)5-2-3-6(10)15-5/h2-3H,1H3,(H,12,13)", "smiles": "Cc1c(C(=O)O)c(no1)c1ccc(Cl)s1"}, {"compound_id": 3433373, "pref_name": 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"DOPACHROME", "inchikey": "VJNCICVKUHKIIV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)", "smiles": "OC(=O)C1CC2=CC(=O)C(=O)C=C2N1"}, {"compound_id": 3450975, "pref_name": "(Z)-2-ETHOXYETHYL 3-((6-CHLOROPYRIDIN-3-YL)METHYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "HDYBWDUHDOKCFP-PEZBUJJGSA-N", "inchi": "InChI=1S/C17H22ClN3O3/c1-4-23-7-8-24-17(22)14(9-19)16(12(2)3)21-11-13-5-6-15(18)20-10-13/h5-6,10,12,21H,4,7-8,11H2,1-3H3/b16-14-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(Cl)nc1)\\C(C)C)\\C#N"}, {"compound_id": 3433403, "pref_name": "4-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]BUTYRIC ACID 1,1-DIMETHYLETHYL ESTER", "inchikey": "BZMUUAOVBIIAGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32ClN5O4/c1-6-26(13-16-9-10-18(22)23-12-16)20-17(27(29)30)14-25(15-24(20)5)11-7-8-19(28)31-21(2,3)4/h9-10,12H,6-8,11,13-15H2,1-5H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CCCC(=O)OC(C)(C)C)CN2C)[N+](=O)[O-]"}, {"compound_id": 3431875, "pref_name": "CIS-2-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYLAMINO)BENZO[D]OXAZOLE-7-CARBONITRILE", "inchikey": "UVJLTOZEQNKBGM-ZRZAMGCNSA-N", "inchi": "InChI=1S/C30H32N10O/c1-38-13-15-39(16-14-38)22-9-11-23(12-10-22)40-29-25(28(32)33-18-34-29)26(37-40)19-5-7-21(8-6-19)35-30-36-24-4-2-3-20(17-31)27(24)41-30/h2-8,18,22-23H,9-16H2,1H3,(H,35,36)(H2,32,33,34)/t22-,23+", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3nc(c4ccc(Nc5oc6c(cccc6n5)C#N)cc4)c7c(N)ncnc37"}, {"compound_id": 3201617, "pref_name": "PYRATHIAZINE", "inchikey": "KJKJUXGEMYCCJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2", "smiles": "C(CN1C2=CC=CC=C2SC2=CC=CC=C12)N1CCCC1"}, {"compound_id": 3226118, "pref_name": "2-NAPHTHALENOL, 1-NITROSO-", "inchikey": "YXAOOTNFFAQIPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/3C10H7NO2.Fe.Na/c3*12-9-6-5-7-3-1-2-4-8(7)10(9)11-13;;/h3*1-6,12H;;/q;;;+2;+1/p-3", "smiles": "[Na+].[Fe++].[O-]c1ccc2ccccc2c1N=O.[O-]c3ccc4ccccc4c3N=O.[O-]c5ccc6ccccc6c5N=O"}, {"compound_id": 3213525, "pref_name": "TRYPTANTHRINE", "inchikey": "VQQVWGVXDIPORV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H", "smiles": "O=C1C2=NC3=CC=CC=C3C(=O)N2C2=CC=CC=C12"}, {"compound_id": 3427114, "pref_name": "BENZYL 4-ETHYL-5-FORMYL-3-METHYL-1H-PYRROLE-2-CARBOXYLATE", "inchikey": "XVXYAGCYQBAFHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO3/c1-3-13-11(2)15(17-14(13)9-18)16(19)20-10-12-7-5-4-6-8-12/h4-9,17H,3,10H2,1-2H3", "smiles": "CCc1c(C)c([nH]c1C=O)C(=O)OCc2ccccc2"}, {"compound_id": 3212348, "pref_name": "SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 6'-(ETHYLHEXYLAMINO)-2'-(PHENYLAMINO)-", "inchikey": "VIHKGKGKWXKUCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34N2O3/c1-3-5-6-12-21-36(4-2)26-18-19-29-32(23-26)38-31-20-17-25(35-24-13-8-7-9-14-24)22-30(31)34(29)28-16-11-10-15-27(28)33(37)39-34/h7-11,13-20,22-23,35H,3-6,12,21H2,1-2H3", "smiles": "CCCCCCN(CC)c1ccc2c(Oc3ccc(Nc4ccccc4)cc3C22OC(=O)c3ccccc23)c1"}, {"compound_id": 3255643, "pref_name": "4H-3,1-BENZOXAZIN-4-ONE, 2,2'-(1,4-PHENYLENE)BIS-", "inchikey": "BBITXNWQALLODC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12N2O4/c25-21-15-5-1-3-7-17(15)23-19(27-21)13-9-11-14(12-10-13)20-24-18-8-4-2-6-16(18)22(26)28-20/h1-12H", "smiles": "O=c1oc(nc2ccccc12)-c1ccc(cc1)-c1nc2ccccc2c(=O)o1"}, {"compound_id": 3205747, "pref_name": "BIS(2-AMINOETHYL) TETRADECYL PHOSPHATE", "inchikey": "GARGLLBNNYXEGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H41N2O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-25(21,23-17-14-19)24-18-15-20/h2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCOP(=O)(OCCN)OCCN"}, {"compound_id": 3257091, "pref_name": "FENCLEXONIUM METILSULFATE", "inchikey": "BYATXHJLKDIAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32N/c1-22(16-9-4-10-17-22)18-15-21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2,5-6,11-13,21H,3-4,7-10,14-18H2,1H3/q+1", "smiles": "CO[S]([O-])(=O)=O.C[N+]1(CCCCC1)CCC(C2=CCCCC2)c3ccccc3"}, {"compound_id": 3204801, "pref_name": "FURAN, 2-[(METHYLDITHIO)METHYL]-", "inchikey": "CLSLQQCDHOZMDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3", "smiles": "CSSCc1ccco1"}, {"compound_id": 3193671, "pref_name": "3-BROMO-5-OCTYLFURAN-2(5H)-ONE", "inchikey": "ZGQBZXNKGVFUJD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19BrO2/c1-2-3-4-5-6-7-8-10-9-11(13)12(14)15-10/h9-10H,2-8H2,1H3", "smiles": "O=C1OC(C=C1Br)CCCCCCCC"}, {"compound_id": 3209232, "pref_name": "1-DODECYL-5-OXO-2-PHENYLPYRROLIDINE-3-CARBOXYLIC ACID", "inchikey": "DTUMBPIYQSQFQV-UHFFFAOYSA-N", "inchi": "InChI=1/C23H35NO3/c1-2-3-4-5-6-7-8-9-10-14-17-24-21(25)18-20(23(26)27)22(24)19-15-12-11-13-16-19/h11-13,15-16,20,22H,2-10,14,17-18H2,1H3,(H,26,27)", "smiles": "O=C(O)C1CC(=O)N(CCCCCCCCCCCC)C1C=2C=CC=CC2"}, 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"ULUXLULNGFEVHJ-HJWRWDBZSA-N", "inchi": "InChI=1/C10H12O/c1-9(8-11-2)10-6-4-3-5-7-10/h3-8H,1-2H3", "smiles": "O(C=C(C=1C=CC=CC1)C)C"}, {"compound_id": 3258660, "pref_name": "DICHLORODIDODECYLSTANNANE", "inchikey": "YREAYUWMESCMHJ-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H25.2ClH.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;;;/h2*1,3-12H2,2H3;2*1H;/q;;;;+2/p-2/rC24H50Cl2Sn/c1-3-5-7-9-11-13-15-17-19-21-23-27(25,26)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3", "smiles": "Cl[Sn](Cl)(CCCCCCCCCCCC)CCCCCCCCCCCC"}, {"compound_id": 3230150, "pref_name": "TRIDECAN-6-ONE", "inchikey": "KPVFRXPKBAAIIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O/c1-3-5-7-8-10-12-13(14)11-9-6-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCCC(=O)CCCCC"}, {"compound_id": 3223380, "pref_name": "LEUCINE-METHYLGLUTAMATE COPOLYMER", "inchikey": "ROHFNLRQFUQHCH-YFKPBYRVSA-N", "inchi": "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1", "smiles": "COC(=O)CC[C@H](N)C(O)=O.CC(C)C[C@H](N)C(O)=O;[H][C@](N)(CC(C)C)C(O)=O;CC(C)C[C@H](N)C(O)=O;[Cl-].CC(C)C[C@H](N)C(O)=O.[H+]"}, {"compound_id": 3256633, "pref_name": "ROTAMICILLIN", "inchikey": "PXNNCSKFUDOUJS-ZUVQJFRASA-N", "inchi": "InChI=1S/C28H31N5O5S/c1-28(2)22(27(37)38)33-25(36)21(26(33)39-28)32-24(35)20(17-7-4-3-5-8-17)31-19(34)15-16-9-11-18(12-10-16)23-29-13-6-14-30-23/h3-5,7-12,20-22,26H,6,13-15H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)(H,37,38)/t20-,21-,22+,26-/m1/s1", "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)NC(=O)Cc4ccc(cc4)C5=NCCCN5)C(=O)O)C"}, {"compound_id": 3233895, "pref_name": "METHYL 3-[(DIBUTYLCARBAMOTHIOYL)SULFANYL]PROPANOATE", "inchikey": "HOZLJOUMYIBQLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25NO2S2/c1-4-6-9-14(10-7-5-2)13(17)18-11-8-12(15)16-3/h4-11H2,1-3H3", "smiles": "CCCCN(CCCC)C(=S)SCCC(=O)OC"}, {"compound_id": 3453408, "pref_name": "(S)-PROPYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)-4-METHYLPENTANOATE", "inchikey": "IRHFNLICKBBLET-DLENHJPASA-N", "inchi": "InChI=1S/C21H31NO3/c1-6-13-25-21(24)19(14-15(2)3)22-20(23)12-9-17-7-10-18(11-8-17)16(4)5/h7-12,15-16,19H,6,13-14H2,1-5H3,(H,22,23)/b12-9+/t19-/m0/s1", "smiles": "CCCOC(=O)[C@H](CC(C)C)NC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3444739, "pref_name": "3-(3-HYDROXYPHENYL)-1-(PYRIDIN-4-YL)PROP-2-EN-1-ONE", "inchikey": "GCMCCZGESDGTJF-SNAWJCMRSA-N", "inchi": "InChI=1S/C14H11NO2/c16-13-3-1-2-11(10-13)4-5-14(17)12-6-8-15-9-7-12/h1-10,16H/b5-4+", "smiles": "Oc1cccc(\\C=C\\C(=O)c2ccncc2)c1"}, {"compound_id": 3228577, "pref_name": "SULFURIC ACID--ETHYL (1R,2S)-1-AMINO-2-ETHENYLCYCLOPROPANE-1-CARBOXYLATE (1/2)", "inchikey": "KCWPGHMPJQDAAN-BLHVZGRBSA-N", "inchi": "InChI=1S/C8H13NO2/c1-3-6-5-8(6,9)7(10)11-4-2/h3,6H,1,4-5,9H2,2H3/t6-,8-/m0/s1", "smiles": "OS(O)(=O)=O.CCOC(=O)[C@@]1(N)C[C@H]1C=C.CCOC(=O)[C@@]1(N)C[C@H]1C=C"}, {"compound_id": 3203143, "pref_name": "TOCOPHEROLS", "inchikey": "QUEDXNHFTDJVIY-UHFFFAOYSA-N", "inchi": 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"InChI=1/C6H6O8.4Na/c7-3(8)1(4(9)10)2(5(11)12)6(13)14;;;;/h1-2H,(H,7,8)(H,9,10)(H,11,12)(H,13,14);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C([O-])C(C(=O)[O-])C(C(=O)[O-])C(=O)[O-]"}, {"compound_id": 3246798, "pref_name": "(2S-TRANS)-4-HYDROXY-N-2-NAPHTHYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "KMQNGXDZQAILQD-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16N2O2/c18-14-9-11(8-10-4-1-2-5-12(10)14)17-15(19)13-6-3-7-16-13/h1-2,4-5,8-9,13,16,18H,3,6-7H2,(H,17,19)", "smiles": "O=C(NC=1C=C(O)C=2C=CC=CC2C1)C3NCCC3"}, {"compound_id": 3441751, "pref_name": "2,6-DICHLOROPHENYLAMINOMETHYLENEBISPHOSPHONIC ACID", "inchikey": "KGPZOMGTNDRRAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9Cl2NO6P2/c8-4-2-1-3-5(9)6(4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)", "smiles": "OP(=O)(O)C(Nc1c(Cl)cccc1Cl)P(=O)(O)O"}, {"compound_id": 3229165, "pref_name": "TRIMETURON", "inchikey": "MYURAHUSYDVWQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2O/c1-13(2)10(14-3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3", 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"InChI=1S/C11H16N2O3/c1-5-6-11(7(2)3)8(14)12-10(16)13(4)9(11)15/h5,7H,1,6H2,2-4H3,(H,12,14,16)", "smiles": "CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O"}, {"compound_id": 3436777, "pref_name": "2,6-BIS(4-PROPIONATE-3-METHOXYBENZYLIDENE)CYCLOHEXANONE", "inchikey": "XIUUMSYTAUPTLE-OZNQKUEASA-N", "inchi": "InChI=1S/C28H30O7/c1-5-26(29)34-22-12-10-18(16-24(22)32-3)14-20-8-7-9-21(28(20)31)15-19-11-13-23(25(17-19)33-4)35-27(30)6-2/h10-17H,5-9H2,1-4H3/b20-14+,21-15+", "smiles": "CCC(=O)Oc1ccc(\\C=C\\2/CCC\\C(=C/c3ccc(OC(=O)CC)c(OC)c3)\\C2=O)cc1OC"}, {"compound_id": 3442862, "pref_name": "3-(BENZYLOXY)-4-((3-(4-CHLOROPHENYL)-1H-PYRAZOL-4-YL)METHYLENEAMINO)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE", "inchikey": "UTAYMPKGJRJAMO-SSDVNMTOSA-N", "inchi": "InChI=1S/C19H15ClN6OS/c20-16-8-6-14(7-9-16)17-15(10-21-23-17)11-22-26-18(24-25-19(26)28)27-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,21,23)(H,25,28)/b22-11+", "smiles": "Clc1ccc(cc1)c2n[nH]cc2\\C=N\\N3C(=S)NN=C3OCc4ccccc4"}, {"compound_id": 3251224, "pref_name": 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"smiles": "Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O"}, {"compound_id": 3438976, "pref_name": "5-CHLORO-2-STYRYL-1H-BENZIMIDAZOLE", "inchikey": "CGUGNORVEBALDT-RMKNXTFCSA-N", "inchi": "InChI=1S/C15H11ClN2/c16-12-7-8-13-14(10-12)18-15(17-13)9-6-11-4-2-1-3-5-11/h1-10H,(H,17,18)/b9-6+", "smiles": "Clc1ccc2[nH]c(\\C=C\\c3ccccc3)nc2c1"}, {"compound_id": 3249698, "pref_name": "C.I. ACID RED 97", "inchikey": "JCEBMROGCIEFRX-UUIOKUIJSA-L", "inchi": "InChI=1S/C32H22N4O8S2/c37-27-15-9-19-5-1-3-7-23(19)31(27)35-33-21-11-13-25(29(17-21)45(39,40)41)26-14-12-22(18-30(26)46(42,43)44)34-36-32-24-8-4-2-6-20(24)10-16-28(32)38/h1-18,33-34H,(H,39,40,41)(H,42,43,44)/b35-31-,36-32-", "smiles": "[Na+].[Na+].[O-]S(=O)(=O)c1c(ccc(N/N=C/2C(=O)C=Cc3ccccc23)c1)c1c(cc(N/N=C/2C(=O)C=Cc3ccccc23)cc1)S(=O)(=O)[O-]"}, {"compound_id": 3452275, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-BENZHYDRYL-9A,11A-DIMETHYL-7-OXO-5-PROPYL-2,3,3A,3B,4,5,7,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "RAHAEYSVRGAPDR-VQGFFRNUSA-N", "inchi": "InChI=1S/C35H42N2O2/c1-4-21-37-23-27-28-15-16-30(34(28,2)20-18-29(27)35(3)19-17-26(38)22-31(35)37)33(39)36-32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-14,17,19,22,27-30,32H,4,15-16,18,20-21,23H2,1-3H3,(H,36,39)/t27-,28-,29-,30+,34-,35+/m0/s1", "smiles": "CCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(c4ccccc4)c5ccccc5)[C@@]3(C)CC[C@@H]2[C@@]6(C)C=CC(=O)C=C16"}, {"compound_id": 3442301, "pref_name": "1-METHYL-3-METHYLTHIO-4-CYANOPYRAZOLE-5-AMINOPROPYL ISOTHIOCYANATE", "inchikey": "AWLDLZJWXSXGOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N5S2/c1-15-9(13-5-3-4-12-7-16)8(6-11)10(14-15)17-2/h13H,3-5H2,1-2H3", "smiles": "CSc1nn(C)c(NCCCN=C=S)c1C#N"}, {"compound_id": 3237353, "pref_name": "DISODIUM 1-AMINO-4-[[3-[[3-CHLORO-1-OXO-3-(PHENYLSULPHONYL)PROPYL]AMINO]-2-METHYL-5-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "DQRFMIDINUOBPR-UHFFFAOYSA-L", "inchi": "InChI=1/C30H24ClN3O11S3.2Na/c1-15-20(11-17(47(40,41)42)12-21(15)34-25(35)14-24(31)46(38,39)16-7-3-2-4-8-16)33-22-13-23(48(43,44)45)28(32)27-26(22)29(36)18-9-5-6-10-19(18)30(27)37;;/h2-13,24,33H,14,32H2,1H3,(H,34,35)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC=4C=C(C=C(NC(=O)CC(Cl)S(=O)(=O)C=5C=CC=CC5)C4C)S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]"}, {"compound_id": 3451271, "pref_name": "(2,6-DIMETHYL-4-(2-(TRIFLUOROMETHYL)PHENYL)-1,4-DIHYDROPYRIDINE-3,5-DIYL)BIS(PHENYLMETHANONE)", "inchikey": "GWVFFSUVXHZEQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22F3NO2/c1-17-23(26(33)19-11-5-3-6-12-19)25(21-15-9-10-16-22(21)28(29,30)31)24(18(2)32-17)27(34)20-13-7-4-8-14-20/h3-16,25,32H,1-2H3", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)c2ccccc2)c3ccccc3C(F)(F)F)C(=O)c4ccccc4"}, {"compound_id": 3430999, "pref_name": "3-METHYL-7-METHOXY-2-PHENYL BENZOPYRON-4-ONE ", "inchikey": "HSXVWGKOFNFYFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O3/c1-11-16(18)14-9-8-13(19-2)10-15(14)20-17(11)12-6-4-3-5-7-12/h3-10H,1-2H3", "smiles": "COc1ccc2C(=O)C(=C(Oc2c1)c3ccccc3)C"}, {"compound_id": 2319109, "pref_name": "PECAVAPTAN", "inchikey": "AZXOTZCWQDJCLY-SJCJKPOMSA-N", "inchi": "InChI=1S/C22H19Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,17,34-35H,10-11H2,1H3/t12-,17-/m0/s1", "smiles": "C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1"}, {"compound_id": 3234414, "pref_name": "AMITRIPTYNOL", "inchikey": "ONSQUXZPOPTSQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO/c1-21(2)15-7-14-20(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11,22H,7,12-15H2,1-2H3", "smiles": "CN(C)CCCC1(O)c2ccccc2CCc2ccccc12"}, {"compound_id": 3214667, "pref_name": "2,5,8,11-TETRAOXATRIDECANE", "inchikey": "JRRDISHSXWGFRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O4/c1-3-11-6-7-13-9-8-12-5-4-10-2/h3-9H2,1-2H3", "smiles": "CCOCCOCCOCCOC"}, {"compound_id": 3432751, "pref_name": "N-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)ACETAMIDE ", "inchikey": "SLRIAWDOXOGMSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O2/c1-7-5-12(16)14-11-6-9(13-8(2)15)3-4-10(7)11/h3-6H,1-2H3,(H,13,15)(H,14,16)", "smiles": "CC(=O)Nc1ccc2C(=CC(=O)Nc2c1)C"}, {"compound_id": 3204303, "pref_name": "(\u00b1)-N-(2-BROMO-4-METHYL-1-OXOPENTYL)-GLYCINE", "inchikey": "PTUKJDOWJCFIBV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14BrNO3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4H2,1-2H3,(H,10,13)(H,11,12)", "smiles": "O=C(O)CNC(=O)C(Br)CC(C)C"}, {"compound_id": 3201435, "pref_name": "(.+-.)-GLAZIOVINE", "inchikey": "PNJUPRNTSWJWAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3", "smiles": "COc1cc2CCN(C)C3CC4(C=CC(=O)C=C4)c(c1O)c23"}, {"compound_id": 3219546, "pref_name": "TRIPHENYLTIN FLUORIDE", "inchikey": "JBYRKMGOSFMHRL-UHFFFAOYSA-M", "inchi": "InChI=1S/3C6H5.FH.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1", "smiles": "F[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 2124945, "pref_name": "PERAMIVIR", "inchikey": "XRQDFNLINLXZLB-CKIKVBCHSA-N", "inchi": "InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1", "smiles": "CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N"}, {"compound_id": 3241706, "pref_name": "1,3-DIOXANE, 5,5-DIMETHYL-2-PHENYL-", "inchikey": "VUJMMVJKRWURKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-12(2)8-13-11(14-9-12)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3", "smiles": "CC1(C)COC(OC1)c1ccccc1"}, {"compound_id": 3260276, "pref_name": "ERYTHRONIC ACID", "inchikey": "JPIJQSOTBSSVTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)", "smiles": "OCC(O)C(O)C(O)=O"}, {"compound_id": 2320291, "pref_name": "HYDROXYCAMPTOTHECIN", "inchikey": "HAWSQZCWOQZXHI-FQEVSTJZSA-N", "inchi": "InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1", "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1"}, {"compound_id": 3260072, "pref_name": "BETA-METHYLENEPYRIDINE-2-ETHANOL", "inchikey": "YMJQERFTJRYEGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO/c1-7(6-10)8-4-2-3-5-9-8/h2-5,10H,1,6H2", "smiles": "OCC(=C)c1ncccc1"}, {"compound_id": 3260785, "pref_name": "HEXANEDIOIC ACID, BIS(2-METHOXYETHYL) ESTER", "inchikey": "GVRNUDCCYWKHMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O6/c1-15-7-9-17-11(13)5-3-4-6-12(14)18-10-8-16-2/h3-10H2,1-2H3", "smiles": "COCCOC(=O)CCCCC(=O)OCCOC"}, {"compound_id": 3443164, "pref_name": "3-HYDROXY-4-(2-METHOXYBENZYLIDENEAMINO)NAPHTHALENE-1-SULFONIC ACID", "inchikey": "PTLWFFNMLAJXPL-YBFXNURJSA-N", "inchi": "InChI=1S/C18H15NO5S/c1-24-16-9-5-2-6-12(16)11-19-18-14-8-4-3-7-13(14)17(10-15(18)20)25(21,22)23/h2-11,20H,1H3,(H,21,22,23)/b19-11+", "smiles": "COc1ccccc1\\C=N\\c2c(O)cc(c3ccccc23)S(=O)(=O)O"}, {"compound_id": 3436900, "pref_name": "3-(4-PHENOXYPHENYL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE", "inchikey": "QJLVMEZZMRVXHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N5O/c1-2-4-17(5-3-1)27-18-8-6-15(7-9-18)20-12-23-21-13-22-19(14-26(20)21)16-10-24-25-11-16/h1-14H,(H,24,25)", "smiles": "O(c1ccccc1)c2ccc(cc2)c3cnc4cnc(cn34)c5cn[nH]c5"}, {"compound_id": 3449586, "pref_name": "4-(1-CYANOCYCLOHEXYLCARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "HAOZBIMHLMISQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4O4S/c1-17-8-10(12(16-17)21-22(2,19)20)11(18)15-13(9-14)6-4-3-5-7-13/h8H,3-7H2,1-2H3,(H,15,18)", "smiles": "Cn1cc(C(=O)NC2(CCCCC2)C#N)c(OS(=O)(=O)C)n1"}, {"compound_id": 3216028, "pref_name": "2,7-DIMETHYLOCTYL BUTYRATE", "inchikey": "IACQBEPHJZDBPN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2/c1-5-8-14(15)16-11-13(4)10-7-6-9-12(2)3/h12-13H,5-11H2,1-4H3", "smiles": "O=C(OCC(C)CCCCC(C)C)CCC"}, {"compound_id": 3432239, "pref_name": "SID7978427 ", "inchikey": "RONAQXGMJDYSJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11FN2O/c1-10-17-14-5-3-2-4-13(14)15(19)18(10)12-8-6-11(16)7-9-12/h2-9H,1H3", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(F)cc3"}, {"compound_id": 3249702, "pref_name": "3,5,5-TRIMETHYLHEXANOYL CHLORIDE", "inchikey": "GEKPNPPFAYJZRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3", "smiles": "CC(CC(Cl)=O)CC(C)(C)C"}, {"compound_id": 3224646, "pref_name": "METHYL 3-AMINO-4-METHYLBENZOATE", "inchikey": "YEPWCJHMSVABPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3", "smiles": "COC(=O)c1ccc(C)c(N)c1"}, {"compound_id": 3223651, "pref_name": "3-[[3-(DODECYLAMINO)PROPYL]AMINO]BUTYRIC ACID", "inchikey": "KRGUCURBMCFAOW-UHFFFAOYSA-N", "inchi": "InChI=1/C19H40N2O2/c1-3-4-5-6-7-8-9-10-11-12-14-20-15-13-16-21-18(2)17-19(22)23/h18,20-21H,3-17H2,1-2H3,(H,22,23)", "smiles": "O=C(O)CC(NCCCNCCCCCCCCCCCC)C"}, {"compound_id": 3455742, "pref_name": "N2-TERT-BUTYL-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-2-(TRIFLUOROMETHYL)PHENYL-]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "HTCGINZICJWVMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl2F3IN2O3/c1-21(2,3)30-20(32)18-13(5-4-6-15(18)28)19(31)29-16-8-7-12(33-10-9-17(23)24)11-14(16)22(25,26)27/h4-9,11H,10H2,1-3H3,(H,29,31)(H,30,32)", "smiles": "CC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2C(F)(F)F"}, {"compound_id": 3446685, "pref_name": "7-METHANESULFONYLOXYCOUMARIN", "inchikey": "GWHBFIVSWGYZPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O5S/c1-16(12,13)15-8-4-2-7-3-5-10(11)14-9(7)6-8/h2-6H,1H3", "smiles": "CS(=O)(=O)Oc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3203070, "pref_name": "ADENINE 1-OXIDE", "inchikey": "TXTRWVWGYHUIAI-UHFFFAOYSA-N", "inchi": "InChI=1/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)", "smiles": "[O-][N+]1=CN=C2NC=NC2=C1N"}, {"compound_id": 3458590, "pref_name": "[2-BENZOYLOXY-4-[2-[[2-(3,4-DIBENZOYLOXYPHENYL)VINYL]SULFONYLMETHYLSULFONYL]VINYL]PHENYL]BENZOATE", "inchikey": "DSMGXZVEOUAWMG-NBHCHVEOSA-N", "inchi": "InChI=1S/C45H32O12S2/c46-42(34-13-5-1-6-14-34)54-38-23-21-32(29-40(38)56-44(48)36-17-9-3-10-18-36)25-27-58(50,51)31-59(52,53)28-26-33-22-24-39(55-43(47)35-15-7-2-8-16-35)41(30-33)57-45(49)37-19-11-4-12-20-37/h1-30H,31H2/b27-25+,28-26+", "smiles": "O=C(Oc1ccc(\\C=C\\S(=O)(=O)CS(=O)(=O)\\C=C\\c2ccc(OC(=O)c3ccccc3)c(OC(=O)c4ccccc4)c2)cc1OC(=O)c5ccccc5)c6ccccc6"}, {"compound_id": 3444368, "pref_name": "N-[3-CHLORO-2-(4-HYDROXY-3-METHOXY-PHENYL)-4-OXOAZETIDIN-1-YL]ISONICOTINAMIDE", "inchikey": "WDNXWWDDBOSRJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O4/c1-24-12-8-10(2-3-11(12)21)14-13(17)16(23)20(14)19-15(22)9-4-6-18-7-5-9/h2-8,13-14,21H,1H3,(H,19,22)", "smiles": "COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)c3ccncc3"}, {"compound_id": 3209042, "pref_name": "POTASSIUM TETRAKIS(P-CHLOROPHENYL)BORATE(1-)", "inchikey": "SAGICZRAKJSWLD-UHFFFAOYSA-N", "inchi": "InChI=1/C24H16BCl4.K/c26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20;/h1-16H;/q-1;+1", "smiles": "[K+].ClC1=CC=C(C=C1)[B-](C2=CC=C(Cl)C=C2)(C3=CC=C(Cl)C=C3)C4=CC=C(Cl)C=C4"}, {"compound_id": 3199234, "pref_name": "3-PHENYLPIPERIDINE", "inchikey": "NZYBILDYPCVNMU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-3,5-6,11-12H,4,7-9H2", "smiles": "C1CNCC(C1)c2ccccc2"}, {"compound_id": 3436091, "pref_name": "(R)-11-AMINO-3,3-DIMETHYL-12-PHENYL-2,3,4,7,8,9,10,12-OCTAHYDRO-1H-CHROMENO[2,3-B]QUINOLIN-1-ONE", "inchikey": "JBGJUCSUIRSSHA-IBGZPJMESA-N", "inchi": "InChI=1S/C24H26N2O2/c1-24(2)12-17(27)20-18(13-24)28-23-21(19(20)14-8-4-3-5-9-14)22(25)15-10-6-7-11-16(15)26-23/h3-5,8-9,19H,6-7,10-13H2,1-2H3,(H2,25,26)/t19-/m0/s1", "smiles": "CC1(C)CC(=O)C2=C(C1)Oc3nc4CCCCc4c(N)c3[C@H]2c5ccccc5"}, {"compound_id": 3204496, "pref_name": "BARBITURIC ACID", "inchikey": "HNYOPLTXPVRDBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)", "smiles": "O=C1CC(=O)NC(=O)N1"}, {"compound_id": 3240440, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 26 EO", "inchikey": "ZCNZWNRYNIHMDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C69H140O27/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-71-20-22-73-24-26-75-28-30-77-32-34-79-36-38-81-40-42-83-44-46-85-48-50-87-52-54-89-56-58-91-60-62-93-64-66-95-68-69-96-67-65-94-63-61-92-59-57-90-55-53-88-51-49-86-47-45-84-43-41-82-39-37-80-35-33-78-31-29-76-27-25-74-23-21-72-19-17-70/h70H,2-69H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3205222, "pref_name": "4-TOLYLSULFONYLUREA", "inchikey": "RUTYWCZSEBLPAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O3S/c1-6-2-4-7(5-3-6)14(12,13)10-8(9)11/h2-5H,1H3,(H3,9,10,11)", "smiles": "Cc1ccc(cc1)S(=O)(=O)NC(=O)N"}, {"compound_id": 3220477, "pref_name": "VINYL 3,3-DICHLORO-2,2,3-TRIFLUOROPROPIONATE", "inchikey": "VSKVRMXJKAFPSG-UHFFFAOYSA-N", "inchi": "InChI=1/C5H3Cl2F3O2/c1-2-12-3(11)4(8,9)5(6,7)10/h2H,1H2", "smiles": "O=C(OC=C)C(F)(F)C(F)(Cl)Cl"}, {"compound_id": 3222550, "pref_name": "EMBUTRAMIDE", "inchikey": "LMBMDLOSPKIWAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)", "smiles": "CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1"}, {"compound_id": 2127471, "pref_name": "NAFITHROMYCIN", "inchikey": "RLFCSBSRGRJFRO-QAOQTAGDSA-N", "inchi": "InChI=1S/C42H62N6O11S/c1-13-28-42(9)30(29(39(53)58-42)35(43)47-59-25(7)36-45-46-37(60-36)26-16-14-15-17-44-26)22(4)31(49)20(2)19-41(8,54-12)34(23(5)32(50)24(6)38(52)56-28)57-40-33(51)27(48(10)11)18-21(3)55-40/h14-17,20-25,27-30,33-34,40,51H,13,18-19H2,1-12H3,(H2,43,47)/t20-,21-,22-,23+,24-,25+,27+,28-,29-,30+,33-,34-,40+,41-,42-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/O[C@@H](C)c3nnc(-c4ccccn4)s3)C(=O)O[C@@]21C"}, {"compound_id": 3430719, "pref_name": "1-TERT-BUTYL-1,4-DIHYDRO-7-(1,4-DIOXA-8-AZASPIRO[4.5]-DEC-8-YL)-6-NITRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "QIVCUZUWRWRARD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O7/c1-20(2,3)23-12-14(19(26)27)18(25)13-10-17(24(28)29)16(11-15(13)23)22-6-4-21(5-7-22)30-8-9-31-21/h10-12H,4-9H2,1-3H3,(H,26,27)", "smiles": "CC(C)(C)N1C=C(C(=O)O)C(=O)c2cc(c(cc12)N3CCC4(CC3)OCCO4)[N+](=O)[O-]"}, {"compound_id": 3456726, "pref_name": "2-ISOPROPYL-5-METHYLCYCLOHEXYL 4-(3-(2,6-DIFLUOROBENZOYL)UREIDO)BENZENESULFONATE", "inchikey": "DJHSDHOZIMKDFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28F2N2O5S/c1-14(2)18-12-7-15(3)13-21(18)33-34(31,32)17-10-8-16(9-11-17)27-24(30)28-23(29)22-19(25)5-4-6-20(22)26/h4-6,8-11,14-15,18,21H,7,12-13H2,1-3H3,(H2,27,28,29,30)", "smiles": "CC(C)C1CCC(C)CC1OS(=O)(=O)c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2"}, {"compound_id": 3123039, "pref_name": "CAMIBIRSTAT", "inchikey": "JBLQNFBXKOAIHG-FCEWJHQRSA-N", "inchi": "InChI=1S/C24H30N6O6S2/c1-15-10-29(11-16(2)36-15)21-7-5-6-18(25-21)20-14-37-24(27-20)28-23(32)19(13-35-3)26-22(31)17-8-9-30(12-17)38(4,33)34/h5-9,12,14-16,19H,10-11,13H2,1-4H3,(H,26,31)(H,27,28,32)/t15-,16+,19-/m0/s1", "smiles": "COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1"}, {"compound_id": 3249063, "pref_name": "CHLOROBUTANEDIOIC ACID", "inchikey": "QEGKXSHUKXMDRW-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1", "smiles": "OC(=O)CC(Cl)C(=O)O"}, {"compound_id": 3209483, "pref_name": "C14 ALCOHOL, 5 EO, 6 PO", "inchikey": "IAHRTKRJUOGEIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H86O12/c1-8-9-10-11-12-13-14-15-16-17-18-19-21-48-31-37(2)50-33-39(4)52-35-41(6)54-36-42(7)53-34-40(5)51-32-38(3)49-30-29-47-28-27-46-26-25-45-24-23-44-22-20-43/h37-43H,8-36H2,1-7H3", "smiles": "CCCCCCCCCCCCCCOCC(C)OCC(C)OCC(OCC(C)OCC(C)OCC(C)OCCOCCOCCOCCOCCO)C"}, {"compound_id": 3251421, "pref_name": "DISODIUM P-[4,5-DIHYDRO-4-[3-[5-HYDROXY-3-METHYL-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]ALLYLIDENE]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "SSFFRLFYPHTAOM-ZOJKYKBQSA-N", "inchi": "InChI=1S/C23H20N4O8S2/c1-14-20(22(28)26(24-14)16-6-10-18(11-7-16)36(30,31)32)4-3-5-21-15(2)25-27(23(21)29)17-8-12-19(13-9-17)37(33,34)35/h3-13,20H,1-2H3,(H,30,31,32)(H,33,34,35)/b4-3?,21-5-", "smiles": "[Na+].[Na+].CC1=C(/C=C/C=C2/C(=NN(C2=O)c3ccc(cc3)[S]([O-])(=O)=O)C)C(=O)N(N1)c4ccc(cc4)[S]([O-])(=O)=O"}, {"compound_id": 3237182, "pref_name": "BENZOIC ACID, 2-HYDROXY-, (3Z)-1-METHYL-3-HEXEN-1-YL ESTER", "inchikey": "AWFJMMINHWORIB-PLNGDYQASA-N", "inchi": "InChI=1S/C14H18O3/c1-3-4-5-8-11(2)17-14(16)12-9-6-7-10-13(12)15/h4-7,9-11,15H,3,8H2,1-2H3/b5-4-", "smiles": "CCC=C/CC(C)OC(=O)c1ccccc1O"}, {"compound_id": 3215256, "pref_name": "3,4-DICHLORO-A-[(ISOPROPYLAMINO)METHYL]BENZYL ALCOHOL HYDROCHLORIDE", "inchikey": "IIEMWZNXXFGMCU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15Cl2NO.ClH/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8;/h3-5,7,11,14-15H,6H2,1-2H3;1H", "smiles": "Cl.ClC1=CC=C(C=C1Cl)C(O)CNC(C)C"}, {"compound_id": 3237207, "pref_name": "[(2,4-DICHLOROPHENYL)METHYL]TRIPHENYLPHOSPHONIUM CHLORIDE", "inchikey": "FWBSWSPGFNAXPP-UHFFFAOYSA-M", "inchi": "InChI=1/C25H20Cl2P.ClH/c26-21-17-16-20(25(27)18-21)19-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;/h1-18H,19H2;1H/q+1;/p-1", "smiles": "[Cl-].ClC1=CC=C(C(Cl)=C1)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4"}, {"compound_id": 3233383, "pref_name": "2,6,6-TRIMETHYLCYCLOHEXENE-1-CARBOXYLIC ACID", "inchikey": "XOQRKINTHIDGND-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-7-5-4-6-10(2,3)8(7)9(11)12/h4-6H2,1-3H3,(H,11,12)", "smiles": "CC1=C(C(=O)O)C(C)(C)CCC1"}, {"compound_id": 2123201, "pref_name": "BICALUTAMIDE", "inchikey": "LKJPYSCBVHEWIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)", "smiles": "CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1"}, {"compound_id": 3445360, "pref_name": "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL 2,4-DIFLUOROBENZOATE", "inchikey": "WYBSNDQJRLHAHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F2NO4/c18-10-5-6-13(14(19)9-10)17(23)24-8-7-20-15(21)11-3-1-2-4-12(11)16(20)22/h1-6,9H,7-8H2", "smiles": "Fc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c(F)c1"}, {"compound_id": 3237275, "pref_name": "DIAZENE, BIS[4-(HEPTYLOXY)PHENYL]-, 1-OXIDE", "inchikey": "RFRFUCJJSRXPEE-BYYHNAKLSA-N", "inchi": "InChI=1S/C26H38N2O3/c1-3-5-7-9-11-21-30-25-17-13-23(14-18-25)27-28(29)24-15-19-26(20-16-24)31-22-12-10-8-6-4-2/h13-20H,3-12,21-22H2,1-2H3/b28-27+", "smiles": "CCCCCCCOc1ccc([N-][N+](=O)c2ccc(OCCCCCCC)cc2)cc1"}, {"compound_id": 3209457, "pref_name": "2-(DIMETHYLAMINO)ETHYL 5-OXO-L-PROLINATE", "inchikey": "VXLWESKPIFFDJU-ZETCQYMHSA-N", "inchi": "InChI=1S/C9H16N2O3/c1-11(2)5-6-14-9(13)7-3-4-8(12)10-7/h7H,3-6H2,1-2H3,(H,10,12)/t7-/m0/s1", "smiles": "CN(C)CCOC(=O)C1CCC(=O)N1"}, {"compound_id": 3458834, "pref_name": "3-(4-METHOXYPHENYL)-4-((6-NITROBENZO[D]THIAZOL-2-YLAMINO)METHYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "IJEWASGDKWIGRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N5O5S/c1-26-12-5-2-10(3-6-12)21-14(16(23)27-20-21)9-18-17-19-13-7-4-11(22(24)25)8-15(13)28-17/h2-8H,9H2,1H3,(H-,18,19,20,23)", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3nc4ccc(cc4s3)[N+](=O)[O-]"}, {"compound_id": 2321506, "pref_name": "PHENIRAMINE MALEATE", "inchikey": "SSOXZAQUVINQSA-BTJKTKAUSA-N", "inchi": "InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-", "smiles": "CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 2127069, "pref_name": "ISPINESIB", "inchikey": "QJZRFPJCWMNVAV-HHHXNRCGSA-N", "inchi": "InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1", "smiles": "Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1"}, {"compound_id": 2123385, "pref_name": "CERITINIB", "inchikey": "VERWOWGGCGHDQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1"}, {"compound_id": 3443655, "pref_name": "8-CHLORO-4-CYANO-2-(2-HYDROXYETHYL)-3-METHYL-1-OXO-1H, 5H-PYRIDO[1,2-A]BENZIMIDAZOLE", "inchikey": "UUQAEOUKJQXPLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O2/c1-8-10(4-5-20)15(21)19-13-6-9(16)2-3-12(13)18-14(19)11(8)7-17/h2-3,6,18,20H,4-5H2,1H3", "smiles": "CC1=C(CCO)C(=O)N2C(=C1C#N)Nc3ccc(Cl)cc23"}, {"compound_id": 3215918, "pref_name": "5-(2-AMINOETHYLAMINO)NAPHTHALENE-1-SULPHONIC ACID", "inchikey": "SJQRQOKXQKVJGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14N2O3S/c13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17)", "smiles": "O=S(=O)(O)C=1C=CC=C2C(=CC=CC21)NCCN"}, {"compound_id": 2123699, "pref_name": "DIFLORASONE DIACETATE", "inchikey": "BOBLHFUVNSFZPJ-JOYXJVLSSA-N", "inchi": "InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"}, {"compound_id": 3241226, "pref_name": "OCTRIZOLE", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(O)c(c1)-n1nc2ccccc2n1"}, {"compound_id": 3241621, "pref_name": "4-CHLOROBUTYRALDEHYDE DIETHYL ACETAL", "inchikey": "JGGRHRMHOUWCDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17ClO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3", "smiles": "CCOC(CCCCl)OCC"}, {"compound_id": 3239249, "pref_name": "2-METHYLCYCLOPROPANECARBOXYLIC ACID", "inchikey": "AYEGPMGNMOIHDL-IUYQGCFVSA-N", "inchi": "InChI=1S/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)/t3-,4+/m0/s1", "smiles": "C[C@H]1C[C@H]1C([O-])=O"}, {"compound_id": 3231051, "pref_name": "2-OXAZOLIDINONE, 3-(2-HYDROXYETHYL)-", "inchikey": "GOXNUYXRIQJIEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO3/c7-3-1-6-2-4-9-5(6)8/h7H,1-4H2", "smiles": "OCCN1CCOC1=O"}, {"compound_id": 3445397, "pref_name": "N,N'-BIS(4-CHLOROPHENYL)-4-(4-HYDROXY-3-METHOXYPHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE", "inchikey": "MYOTYFXWNJRDAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25Cl2N3O4/c1-15-24(27(35)32-20-9-5-18(29)6-10-20)26(17-4-13-22(34)23(14-17)37-3)25(16(2)31-15)28(36)33-21-11-7-19(30)8-12-21/h4-14,26,31,34H,1-3H3,(H,32,35)(H,33,36)", "smiles": "COc1cc(ccc1O)C2C(=C(C)NC(=C2C(=O)Nc3ccc(Cl)cc3)C)C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 2123341, "pref_name": "CARVEDILOL", "inchikey": "OGHNVEJMJSYVRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3", "smiles": "COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12"}, {"compound_id": 3240385, "pref_name": "OCTYL 3-OCTYLOXIRAN-2-OCTANOATE", "inchikey": "FIBARIGPBPUBHC-UHFFFAOYSA-N", "inchi": "InChI=1/C26H50O3/c1-3-5-7-9-12-16-20-24-25(29-24)21-17-13-11-14-18-22-26(27)28-23-19-15-10-8-6-4-2/h24-25H,3-23H2,1-2H3", "smiles": "O=C(OCCCCCCCC)CCCCCCCC1OC1CCCCCCCC"}, {"compound_id": 3441219, "pref_name": "3-(TERT-BUTYLCARBAMOYL)-5-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID", "inchikey": "OERHGUCMXBKCNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O3/c1-10-12(15(21)22)13(14(20)17-16(2,3)4)18-19(10)11-8-6-5-7-9-11/h5-9H,1-4H3,(H,17,20)(H,21,22)", "smiles": "Cc1c(C(=O)O)c(nn1c2ccccc2)C(=O)NC(C)(C)C"}, {"compound_id": 3245361, "pref_name": "TRISODIUM 7-[(4-AMINOBENZOYL)AMINO]-4-[[2,5-DIMETHOXY-4-[[7-SULPHONATO-4-[(3-SULPHONATOPHENYL)AZO]NAPHTHYL]AZO]PHENYL]AZO]-3-HYDROXYNAPHTHALENE-1-SULPHONATE", "inchikey": "YYZNZWHYMPSAOU-UHFFFAOYSA-K", "inchi": "InChI=1/C41H32N8O13S3.3Na/c1-61-37-20-35(48-49-40-29-12-10-24(43-41(51)22-6-8-23(42)9-7-22)17-31(29)39(21-36(40)50)65(58,59)60)38(62-2)19-34(37)47-46-33-15-14-32(28-13-11-27(18-30(28)33)64(55,56)57)45-44-25-4-3-5-26(16-25)63(52,53)54;;;/h3-21,50H,42H2,1-2H3,(H,43,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC=C2C(N=NC3=CC(OC)=C(N=NC4=CC=C(N=NC5=CC=CC(=C5)S(=O)(=O)[O-])C=6C=CC(=CC46)S(=O)(=O)[O-])C=C3OC)=C(O)C=C(C2=C1)S(=O)(=O)[O-])C7=CC=C(N)C=C7"}, {"compound_id": 3214853, "pref_name": "DITITANIUM TRIOXIDE", "inchikey": "VYBRUENHYKZFJW-UHFFFAOYSA-N", "inchi": "InChI=1S/3O.2Ti/q3*-2;2*+3", "smiles": "[O--].[O--].[O--].[Ti+3].[Ti+3]"}, {"compound_id": 3436191, "pref_name": "6-CHLORO-2-(2-CHLOROPHENYL)-8-((DIMETHYLAMINO)METHYL)-4H-CHROMEN-4-ONE", "inchikey": "YQVVNNQBLGPVJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2NO2/c1-21(2)10-11-7-12(19)8-14-16(22)9-17(23-18(11)14)13-5-3-4-6-15(13)20/h3-9H,10H2,1-2H3", "smiles": "CN(C)Cc1cc(Cl)cc2C(=O)C=C(Oc12)c3ccccc3Cl"}, {"compound_id": 3207749, "pref_name": "METHYL CIS-4-ANILINO-3-METHYL-1-PHENETHYLPIPERIDINE-4-CARBOXYLATE", "inchikey": "ULCFSXQHBSJRKV-PGRDOPGGSA-N", "inchi": "InChI=1/C22H28N2O2/c1-18-17-24(15-13-19-9-5-3-6-10-19)16-14-22(18,21(25)26-2)23-20-11-7-4-8-12-20/h3-12,18,23H,13-17H2,1-2H3", "smiles": "COC(=O)[C@]1(CCN(CCc2ccccc2)C[C@@H]1C)Nc3ccccc3"}, {"compound_id": 3199254, "pref_name": "2-BUTANOL, 3-[(2-MERCAPTO-1-METHYLPROPYL)THIO]-", "inchikey": "PHLKBLKTWMSFGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3", "smiles": "CC(O)C(C)SC(C)C(C)S;[Na+].CC(O)C(C)SC(C)C(C)[S-]"}, {"compound_id": 3428508, "pref_name": "(4-BROMO-1H-INDOL-2-YL)(4-METHYLPIPERAZIN-1-YL)METHANONE ", "inchikey": "VYMYYMVDBIBNQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16BrN3O/c1-17-5-7-18(8-6-17)14(19)13-9-10-11(15)3-2-4-12(10)16-13/h2-4,9,16H,5-8H2,1H3", "smiles": "CN1CCN(CC1)C(=O)c2cc3c(Br)cccc3[nH]2"}, {"compound_id": 3231101, "pref_name": "BIS(6-METHYLOCTYL) PHTHALATE", "inchikey": "FEDPFYJRECQFHW-UHFFFAOYSA-N", "inchi": "InChI=1/C26H42O4/c1-5-21(3)15-9-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-10-16-22(4)6-2/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3", "smiles": "O=C(OCCCCCC(C)CC)C=1C=CC=CC1C(=O)OCCCCCC(C)CC"}, {"compound_id": 3193015, "pref_name": "6-ETHOXY-1H-INDOLE", "inchikey": "RPMWEGXHQSEPPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO/c1-2-12-9-4-3-8-5-6-11-10(8)7-9/h3-7,11H,2H2,1H3", "smiles": "CCOc1ccc2cc[nH]c2c1"}, {"compound_id": 3442640, "pref_name": "2,5-DIOXO-4-PHENYL-1,2,3,4,5,7,8,9-OCTAHYDRO[1,4]DIAZEPINO[5,6-B]PYRROLIZINE-10-CARBONITRILE", "inchikey": "RAJYNMNILUVGNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O2/c18-9-12-13-7-4-8-20(13)16-15(12)19-14(22)10-21(17(16)23)11-5-2-1-3-6-11/h1-3,5-6H,4,7-8,10H2,(H,19,22)", "smiles": "O=C1CN(C(=O)c2c(N1)c(C#N)c3CCCn23)c4ccccc4"}, {"compound_id": 2131899, "pref_name": "SULBACTAM", "inchikey": "FKENQMMABCRJMK-RITPCOANSA-N", "inchi": "InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1", "smiles": "CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O"}, {"compound_id": 3441631, "pref_name": "N-(4-(2,4-DICHLOROPHENYL)-5-ETHYLTHIAZOL-2-YL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "UJUZCXAHVCGHAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12Cl2N4OS2/c1-3-11-12(9-5-4-8(16)6-10(9)17)18-15(23-11)19-14(22)13-7(2)20-21-24-13/h4-6H,3H2,1-2H3,(H,18,19,22)", "smiles": "CCc1sc(NC(=O)c2snnc2C)nc1c3ccc(Cl)cc3Cl"}, {"compound_id": 3200937, "pref_name": "4(OR 5)-(DI-1H-INDOL-1-YLMETHYL)-A,A-DIMETHYLCYCLOHEXENEBUTAN-1-OL", "inchikey": "YVXOZUKAEGIDRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34N2O/c1-29(2,32)19-7-8-22-13-15-25(16-14-22)28(30-20-17-23-9-3-5-11-26(23)30)31-21-18-24-10-4-6-12-27(24)31/h3-6,9-13,17-18,20-21,25,28,32H,7-8,14-16,19H2,1-2H3", "smiles": "CC(C)(O)CCCC1=CCC(CC1)C(n2ccc3ccccc23)n4ccc5ccccc45"}, {"compound_id": 3216683, "pref_name": "4-(1,3-DIOXOBUTYL)MORPHOLINE", "inchikey": "RKPILPRSNWEZJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13NO3/c1-7(10)6-8(11)9-2-4-12-5-3-9/h2-6H2,1H3", "smiles": "CC(=O)CC(=O)N1CCOCC1"}, {"compound_id": 2319982, "pref_name": "ISOAMINILE", "inchikey": "WFLSCFISQHLEED-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3", "smiles": "CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C"}, {"compound_id": 3250650, "pref_name": "2,6-DI-TERT-BUTYLPYRIDINE", "inchikey": "UWKQJZCTQGMHKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3", "smiles": "CC(C)(C)C1=NC(=CC=C1)C(C)(C)C"}, {"compound_id": 3246524, "pref_name": "BIS(2-BUTOXYETHYL) GLUTARATE", "inchikey": "BTZQCSUZZWDBIU-UHFFFAOYSA-N", "inchi": "InChI=1/C17H32O6/c1-3-5-10-20-12-14-22-16(18)8-7-9-17(19)23-15-13-21-11-6-4-2/h3-15H2,1-2H3", "smiles": "O=C(OCCOCCCC)CCCC(=O)OCCOCCCC"}, {"compound_id": 2123494, "pref_name": "CLOCORTOLONE PIVALATE", "inchikey": "SXYZQZLHAIHKKY-GSTUPEFVSA-N", "inchi": "InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C"}, {"compound_id": 3222138, "pref_name": "3-BENZOXAZOL-2-YL-7-HYDROXY-1-BENZOPYRAN-2(2H)-ONE", "inchikey": "IKLXGICISXJRPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H9NO4/c18-10-6-5-9-7-11(16(19)21-14(9)8-10)15-17-12-3-1-2-4-13(12)20-15/h1-8,18H", "smiles": "O=C1OC2=CC(O)=CC=C2C=C1C3=NC=4C=CC=CC4O3"}, {"compound_id": 2127878, "pref_name": "POMAGLUMETAD METHIONIL", "inchikey": "VOYCNOJFAJAILW-CAMHOICYSA-N", "inchi": "InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6+,7+,8-,12-/m0/s1", "smiles": "CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21"}, {"compound_id": 3450569, "pref_name": "ISOPROPYL 4-METHYL-2-(1-(MORPHOLINE-4-CARBONYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)PENTANOATE", "inchikey": "BHUYPVWMKMSGES-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N4O6S/c1-11(2)9-13(14(21)26-12(3)4)27(23,24)15-17-10-20(18-15)16(22)19-5-7-25-8-6-19/h10-13H,5-9H2,1-4H3", "smiles": "CC(C)CC(C(=O)OC(C)C)S(=O)(=O)c1ncn(n1)C(=O)N2CCOCC2"}, {"compound_id": 3208085, "pref_name": "1-PYRROLIDINEPROPIONITRILE", "inchikey": "PDVYZQGNSCSKPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2/c8-4-3-7-9-5-1-2-6-9/h1-3,5-7H2", "smiles": "N#CCCN1CCCC1"}, {"compound_id": 3438841, "pref_name": "4-(4-OXO-4,5-DIHYDROTHIAZOL-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "RWMDQWYQDKEGBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O3S2/c10-17(14,15)7-3-1-6(2-4-7)11-9-12-8(13)5-16-9/h1-4H,5H2,(H2,10,14,15)(H,11,12,13)", "smiles": "NS(=O)(=O)c1ccc(NC2=NC(=O)CS2)cc1"}, {"compound_id": 3250437, "pref_name": "2-METHYLENE-3,5,5-TRIMETHYLHEXANAL", "inchikey": "WKYDOWGZVLXESO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-8(9(2)7-11)6-10(3,4)5/h7-8H,2,6H2,1,3-5H3", "smiles": "O=CC(=C)C(C)CC(C)(C)C"}, {"compound_id": 3244639, "pref_name": "ANTHRACENE, 9,10-DIHYDRO-", "inchikey": "WPDAVTSOEQEGMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-8H,9-10H2", "smiles": "C1c2c(Cc3c1cccc3)cccc2"}, {"compound_id": 3237700, "pref_name": "1-CHLORODODECANE", "inchikey": "YAYNEUUHHLGGAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3", "smiles": "C(C)CCCCCCCCCCCl"}, {"compound_id": 3238120, "pref_name": "3-(1-VINYLHEXYL)DIHYDROFURAN-2,5-DIONE", "inchikey": "RYNKSPIWLXKJHG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O3/c1-3-5-6-7-9(4-2)10-8-11(13)15-12(10)14/h4,9-10H,2-3,5-8H2,1H3", "smiles": "CCCCCC(C=C)C1CC(=O)OC1=O"}, {"compound_id": 2324389, "pref_name": "MAVOGLURANT", "inchikey": "ZFPZEYHRWGMJCV-ZHALLVOQSA-N", "inchi": "InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1", "smiles": "COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1"}, {"compound_id": 3203187, "pref_name": "2-[2-[4-(3-METHYLTHIOPHEN-2-YL)PHENYL]PROPANOYLOXYAMINO]ETHANESULFONIC ACID", "inchikey": "SCEQSTKTVDFSQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19NO5S2/c1-11-7-9-23-15(11)14-5-3-13(4-6-14)12(2)16(18)22-17-8-10-24(19,20)21/h3-7,9,12,17H,8,10H2,1-2H3,(H,19,20,21)", "smiles": "Cc1ccsc1c1ccc(cc1)C(C)C(=O)ONCCS(=O)(=O)O"}, {"compound_id": 3199489, "pref_name": "SOBREPIN", "inchikey": "OMDMTHRBGUBUCO-GKAPJAKFSA-N", "inchi": "InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9+/m1/s1", "smiles": "CC1=CCC(C[C@@H]1O)C(C)(C)O"}, {"compound_id": 3258059, "pref_name": "(1,3,3,3-TETRACHLOROPROPYL)BENZENE", "inchikey": "JJRCOEWDFJHOFK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8Cl4/c10-8(6-9(11,12)13)7-4-2-1-3-5-7/h1-5,8H,6H2", "smiles": "ClC(C=1C=CC=CC1)CC(Cl)(Cl)Cl"}, {"compound_id": 3453237, "pref_name": "(E)-3-(3'-HYDROXY-4'-METHOXYPHENYL)-2-(3,4,5-TRIMETHOXYPHENYL)ACRYLAMIDE", "inchikey": "NDAKKEKFVZYOBV-NTUHNPAUSA-N", "inchi": "InChI=1S/C19H21NO6/c1-23-15-6-5-11(8-14(15)21)7-13(19(20)22)12-9-16(24-2)18(26-4)17(10-12)25-3/h5-10,21H,1-4H3,(H2,20,22)/b13-7+", "smiles": "COc1ccc(\\C=C(\\C(=O)N)/c2cc(OC)c(OC)c(OC)c2)cc1O"}, {"compound_id": 3427571, "pref_name": "3-{4-[5-(4-FLUORO-PHENYL)-[1,2,4]OXADIAZOL-3-YLMETHOXY]-PHENYL}-2-ISOPROPOXY-PROPIONIC ACID ", "inchikey": "JARCLKXJFZURIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21FN2O5/c1-13(2)28-18(21(25)26)11-14-3-9-17(10-4-14)27-12-19-23-20(29-24-19)15-5-7-16(22)8-6-15/h3-10,13,18H,11-12H2,1-2H3,(H,25,26)", "smiles": "CC(C)OC(Cc1ccc(OCc2noc(n2)c3ccc(F)cc3)cc1)C(=O)O"}, {"compound_id": 3215762, "pref_name": "2,2',4,4',6,6'-HEXANITROSTILBENE", "inchikey": "YSIBQULRFXITSW-OWOJBTEDSA-N", "inchi": "InChI=1/C14H6N6O12/c21-15(22)7-3-11(17(25)26)9(12(4-7)18(27)28)1-2-10-13(19(29)30)5-8(16(23)24)6-14(10)20(31)32/h1-6H", "smiles": "O=[N+]([O-])C=1C=C(C(C=CC=2C(=CC(=CC2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])=C(C1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3209481, "pref_name": "SODIUM (Z,Z)-2-[METHYL(1-OXO-9,12-OCTADECADIENYL)AMINO]ETHANESULPHONATE", "inchikey": "UPNGLMNZODHVJH-VRQRTIRHSA-M", "inchi": "InChI=1/C21H39NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26;/h7-8,10-11H,3-6,9,12-20H2,1-2H3,(H,24,25,26);/q;+1/p-1", "smiles": "[Na+].O=C(N(C)CCS(=O)(=O)[O-])CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3234456, "pref_name": "PYRIDINE, 2-PHENYL-", "inchikey": "VQGHOUODWALEFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H", "smiles": "c1ccc(cc1)c1ccccn1"}, {"compound_id": 3439510, "pref_name": "3-(2,5-DIMETHOXYPHENYL)-1-(NAPHTHALEN-1-YL)PROP-2-EN-1-ONE", "inchikey": "WYBJFWWTHLJKFE-ZRDIBKRKSA-N", "inchi": "InChI=1S/C21H18O3/c1-23-17-11-13-21(24-2)16(14-17)10-12-20(22)19-9-5-7-15-6-3-4-8-18(15)19/h3-14H,1-2H3/b12-10+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2cccc3ccccc23)c1"}, {"compound_id": 3448522, "pref_name": "4,7-DICHLOROISOBENZOFURAN-1,3-DIONE", "inchikey": "HEGLMCPFDADCAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2Cl2O3/c9-3-1-2-4(10)6-5(3)7(11)13-8(6)12/h1-2H", "smiles": "Clc1ccc(Cl)c2C(=O)OC(=O)c12"}, {"compound_id": 2321698, "pref_name": "CHLORTETRACYCLINE", "inchikey": "CYDMQBQPVICBEU-XRNKAMNCSA-N", "inchi": "InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12"}, {"compound_id": 3437389, "pref_name": "2-(3-(BENZO[D][1,3]DIOXOL-5-YLMETHYLENE)-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "YDCCVBREVKLYKG-VGOFMYFVSA-N", "inchi": "InChI=1S/C20H17NO5/c1-12-3-2-4-15-19(12)21(10-18(22)23)9-14(20(15)24)7-13-5-6-16-17(8-13)26-11-25-16/h2-8H,9-11H2,1H3,(H,22,23)/b14-7+", "smiles": "Cc1cccc2C(=O)\\C(=C\\c3ccc4OCOc4c3)\\CN(CC(=O)O)c12"}, {"compound_id": 3212685, "pref_name": "6-OCTEN-1-OL, 3,7-DIMETHYL-, 1-BENZOATE", "inchikey": "UDPCCAUIDDVTEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-11,15H,7,9,12-13H2,1-3H3", "smiles": "CC(CCOC(=O)c1ccccc1)CCC=C(C)C"}, {"compound_id": 3229953, "pref_name": "6-GINGEROL", "inchikey": "LPRPIMHDDACJHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3", "smiles": "CCCCCC(CC(=O)CCc1ccc(c(c1)O)OC)O"}, {"compound_id": 3262135, "pref_name": "2-PROPENOIC ACID, 4-[METHYL[(PENTADECAFLUOROHEPTYL)SULFONYL]AMINO]BUTYL ESTER", "inchikey": "XOBAFFLCNWEIRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14F15NO4S/c1-3-8(32)35-7-5-4-6-31(2)36(33,34)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h3H,1,4-7H2,2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCOC(=O)C=C"}, {"compound_id": 3451661, "pref_name": "2-(1-(3-HYDROXYPHENYL)ETHYLIDENE)-N-PHENYLHYDRAZINECARBOXAMIDE", "inchikey": "KTXLEYRSLQKXSD-BOPFTXTBSA-N", "inchi": "InChI=1S/C15H15N3O2/c1-11(12-6-5-9-14(19)10-12)17-18-15(20)16-13-7-3-2-4-8-13/h2-10,19H,1H3,(H2,16,18,20)/b17-11-", "smiles": "C\\C(=N\\NC(=O)Nc1ccccc1)\\c2cccc(O)c2"}, {"compound_id": 3432120, "pref_name": "SID26667070 ", "inchikey": "DXWHZJXKTHGHQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2O2/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3", "smiles": "CCCCNc1ccc2C(=O)N(CCCC)C(=O)c3cccc1c23"}, {"compound_id": 3438442, "pref_name": "(E)-2,3-DIMETHOXY-3',4'-DIMETHOXYCHALCONE", "inchikey": "KHZBNBAMBIGBMC-CSKARUKUSA-N", "inchi": "InChI=1S/C19H20O5/c1-21-16-11-9-14(12-18(16)23-3)15(20)10-8-13-6-5-7-17(22-2)19(13)24-4/h5-12H,1-4H3/b10-8+", "smiles": "COc1ccc(cc1OC)C(=O)\\C=C\\c2cccc(OC)c2OC"}, {"compound_id": 3221166, "pref_name": "2-BROMOMETHYLNAPHTHALENE", "inchikey": "RUHJZSZTSCSTCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9Br/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2", "smiles": "BrCc1ccc2ccccc2c1"}, {"compound_id": 3460865, "pref_name": "TERT-BUTYL(4R,7R,9S,10S,14S,17S)-14-(2-AMINO-2-OXOETHYL)-9-HYDROXY-10-ISOBUTYL-4-ISOPROPYL-7,18-DIMETHYL-3,6,13,16-TETRAOXO-1-PHENYL-2,5,11,15-TETRAAZANONADECAN-17-YLCARBAMATE", "inchikey": "DJWXQNYNGDPUDP-GGZGKKHWSA-N", "inchi": "InChI=1S/C37H62N6O8/c1-21(2)16-26(28(44)17-24(7)33(47)42-31(22(3)4)34(48)40-19-25-14-12-11-13-15-25)39-20-29(45)27(18-30(38)46)41-35(49)32(23(5)6)43-36(50)51-37(8,9)10/h11-15,21-24,26-28,31-32,39,44H,16-20H2,1-10H3,(H2,38,46)(H,40,48)(H,41,49)(H,42,47)(H,43,50)/t24-,26+,27+,28+,31-,32+/m1/s1", "smiles": "CC(C)C[C@H](NCC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)NCc1ccccc1"}, {"compound_id": 3450725, "pref_name": "4,5-DIHYDRO-4-(4-METHOXYPHENYL)-6-PHENYL-2H-INDAZOL-3-OL", "inchikey": "IDNVZNHZAXLLDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O2/c1-24-16-9-7-14(8-10-16)17-11-15(13-5-3-2-4-6-13)12-18-19(17)20(23)22-21-18/h2-10,12,17H,11H2,1H3,(H2,21,22,23)", "smiles": "COc1ccc(cc1)C2CC(=Cc3n[nH]c(O)c23)c4ccccc4"}, {"compound_id": 3226778, "pref_name": "8-AMINO-2,3,6-TRIBROMO-5-HYDROXY-1,4-NAPHTHOQUINONE", "inchikey": "JYQCNZRDPHBDHC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H4Br3NO3/c11-2-1-3(14)4-5(8(2)15)10(17)7(13)6(12)9(4)16/h1,15H,14H2", "smiles": "O=C1C(Br)=C(Br)C(=O)C=2C(O)=C(Br)C=C(N)C12"}, {"compound_id": 3219179, "pref_name": "5-DODECANONE", "inchikey": "DOXYUCZSYSEALW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-3-5-7-8-9-11-12(13)10-6-4-2/h3-11H2,1-2H3", "smiles": "CCCCCCCC(=O)CCCC"}, {"compound_id": 2132232, "pref_name": "AR-42", "inchikey": "LAMIXXKAWNLXOC-INIZCTEOSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1", "smiles": "CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1"}, {"compound_id": 3215067, "pref_name": "ALPHA-BROMO-2-NITROTOLUENE", "inchikey": "HXBMIQJOSHZCFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2", "smiles": "[O-][N+](=O)c1c(CBr)cccc1"}, {"compound_id": 3460966, "pref_name": "2-(5,7-DIBROMO-2,3-DIOXOINDOLIN-1-YL)-N-PHENYLACETAMIDE ", "inchikey": "VNNPNBVSQNSJNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Br2N2O3/c17-9-6-11-14(12(18)7-9)20(16(23)15(11)22)8-13(21)19-10-4-2-1-3-5-10/h1-7H,8H2,(H,19,21)", "smiles": "Brc1cc(Br)c2N(CC(=O)Nc3ccccc3)C(=O)C(=O)c2c1"}, {"compound_id": 3249581, "pref_name": "BISNORBIOTIN", "inchikey": "QDFGCLSCEPNVQP-VPLCAKHXSA-N", "inchi": "InChI=1S/C8H12N2O3S/c11-6(12)2-1-5-7-4(3-14-5)9-8(13)10-7/h4-5,7H,1-3H2,(H,11,12)(H2,9,10,13)/t4-,5-,7-/m0/s1", "smiles": "OC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12"}, {"compound_id": 3194193, "pref_name": "1,2,4(OR 1,3,5)-TRIMETHYLCYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "MXWYNNSXCNWNON-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)9(2)6-8/h6-7,9H,4-5H2,1-3H3", "smiles": "CC1C=C(C)CCC1(C)C=O"}, {"compound_id": 3194449, "pref_name": "METHYLTRIS[2-OCTADECANOYLETHYL]AMMONIUM HYDROGEN SULPHATE", "inchikey": "HRAIMTSEQYIOFN-UHFFFAOYSA-L", "inchi": "InChI=1/C61H120NO3.H2O4S/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-59(63)53-56-62(4,57-54-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)58-55-61(65)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;1-5(2,3)4/h5-58H2,1-4H3;(H2,1,2,3,4)/q+1;/p-2", "smiles": "O=C(CCCCCCCCCCCCCCCCC)CC[N+](C)(CCC(=O)CCCCCCCCCCCCCCCCC)CCC(=O)CCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-]"}, {"compound_id": 3431775, "pref_name": "EXCELSIN", "inchikey": "OQQPVKBRTSQMEC-VCVHXTQBSA-N", "inchi": "InChI=1S/C25H36O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-19,22,26-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,14+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1", "smiles": "CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]24[C@@H](C[C@H]5C(=C[C@H](O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O"}, {"compound_id": 3213857, "pref_name": "2-(2-HYDROXYETHOXY)ETHYL 2-METHYL-2-((1-OXOALLYL)AMINO)PROPANESULPHONATE", "inchikey": "SGIHMIJIJOLHAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO6S/c1-4-10(14)12-11(2,3)9-19(15,16)18-8-7-17-6-5-13/h4,13H,1,5-9H2,2-3H3,(H,12,14)", "smiles": "CC(C)(CS(=O)(=O)OCCOCCO)NC(=O)C=C"}, {"compound_id": 2320075, "pref_name": "CEFPIROME SULFATE", "inchikey": "RKTNPKZEPLCLSF-QHBKFCFHSA-N", "inchi": "InChI=1S/C22H22N6O5S2.H2O4S/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27;1-5(2,3)4/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32);(H2,1,2,3,4)/b26-15-;/t16-,20-;/m1./s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1.O=S(=O)(O)O"}, {"compound_id": 3202870, "pref_name": "2,3-DIMETHYL-5-ETHYLPYRAZINE", "inchikey": "CIBKSMZEVHTQLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-4-8-5-9-6(2)7(3)10-8/h5H,4H2,1-3H3", "smiles": "CCC1=CN=C(C)C(C)=N1"}, {"compound_id": 3234640, "pref_name": "CYPROQUINATE", "inchikey": "KADUQCWCQQENLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO5/c1-2-24-20(23)15-9-21-16-8-18(26-11-13-5-6-13)17(7-14(16)19(15)22)25-10-12-3-4-12/h7-9,12-13,15H,2-6,10-11H2,1H3", "smiles": "CCOC(=O)C1=CNc2cc(OCC3CC3)c(OCC4CC4)cc2C1=O"}, {"compound_id": 3455416, "pref_name": "2-HEXYL-6-ISOPROPOXY-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "SCTBIZKTZPIOJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35NO3/c1-4-5-6-8-11-18-20(22)17(14-19(24-18)23-16(2)3)15-21-12-9-7-10-13-21/h14,16,18-19H,4-13,15H2,1-3H3", "smiles": "CCCCCCC1OC(OC(C)C)C=C(CN2CCCCC2)C1=O"}, {"compound_id": 3433807, "pref_name": "5-AMINO-3-(BENZYLTHIO)-6-(2-FLUOROPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "MTALNIVBPANTIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19FN6OS/c25-18-13-7-8-14-19(18)27-24-28-21-20(23(32)30(24)26)22(33-15-16-9-3-1-4-10-16)29-31(21)17-11-5-2-6-12-17/h1-14H,15,26H2,(H,27,28)", "smiles": "NN1C(=Nc2c(C1=O)c(SCc3ccccc3)nn2c4ccccc4)Nc5ccccc5F"}, {"compound_id": 3448028, "pref_name": "14,15-DIHYDROAJUGAPITIN", "inchikey": "XMVULWKEVGKECE-JORUAPMBSA-N", "inchi": "InChI=1S/C29H44O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h15-16,19-24,26,32H,7-14H2,1-6H3/t15-,16+,19+,20+,21+,22-,23-,24-,26-,27-,28-,29+/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@](C)([C@H](C)C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]13CO3)[C@@H]4C[C@H]5CCO[C@H]5O4"}, {"compound_id": 2322237, "pref_name": "R-406", "inchikey": "NHHQJBCNYHBUSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)", "smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC"}, {"compound_id": 3442394, "pref_name": "O,O-DIMETHYL(2-CHLORO-5-METHYLPHENOXYACETOXY)(FURAN-2-YL)METHYLPHOSPHONATE", "inchikey": "CYGRLPYMDOLEDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClO7P/c1-11-6-7-12(17)14(9-11)23-10-15(18)24-16(13-5-4-8-22-13)25(19,20-2)21-3/h4-9,16H,10H2,1-3H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cc(C)ccc1Cl)c2occc2"}, {"compound_id": 3205395, "pref_name": "DIOCTYL PHENYL PHOSPHATE", "inchikey": "QHGRPTNUHWYCEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H39O4P/c1-3-5-7-9-11-16-20-24-27(23,26-22-18-14-13-15-19-22)25-21-17-12-10-8-6-4-2/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3", "smiles": "CCCCCCCCOP(=O)(OCCCCCCCC)Oc1ccccc1"}, {"compound_id": 2124271, "pref_name": "INDOCYANINE GREEN", "inchikey": "BDBMLMBYCXNVMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)", "smiles": "CC1(C)C(/C=C/C=C/C=C/C=C2\\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21"}, {"compound_id": 3260093, "pref_name": "2,7-DIBROMODIBENZOFURAN", "inchikey": "VRGIPEHRKNLRIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Br2O/c13-7-2-4-11-10(5-7)9-3-1-8(14)6-12(9)15-11/h1-6H", "smiles": "BrC1=CC=C2C(OC3=CC=C(Br)C=C23)=C1"}, {"compound_id": 3236227, "pref_name": "TETRADECANAMIDE, N-[2-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]-", "inchikey": "XEBAOWPFXXTTNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H49N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(28)27-21-20-26-19-18-25-17-16-24-15-14-23/h24-26H,2-21,23H2,1H3,(H,27,28)", "smiles": "CCCCCCCCCCCCCC(=O)NCCNCCNCCNCCN"}, {"compound_id": 3458701, "pref_name": "N-(1,8-NAPHTHALIMIDO)-2-(3-PHENYL-4-OXO-6-METHYL-3H-QUINAZOLIN-2-YL)THIOACETAMIDE", "inchikey": "JEZRXOLPOKHXKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H20N4O4S/c1-17-13-14-23-22(15-17)26(35)32(19-9-3-2-4-10-19)29(30-23)38-16-24(34)31-33-27(36)20-11-5-7-18-8-6-12-21(25(18)20)28(33)37/h2-15H,16H2,1H3,(H,31,34)", "smiles": "Cc1ccc2N=C(SCC(=O)NN3C(=O)c4cccc5cccc(C3=O)c45)N(C(=O)c2c1)c6ccccc6"}, {"compound_id": 3231329, "pref_name": "(1,4-DIFLUOROCYCLOHEXA-2,4-DIEN-1-YL)(PHENYL)METHANONE", "inchikey": "LLJNTLUXOZPFQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12F2O2/c21-17-9-5-15(6-10-17)19(23)13-1-2-14(4-3-13)20(24)16-7-11-18(22)12-8-16/h1-12H", "smiles": "Fc1ccc(cc1)C(=O)c1ccc(cc1)C(=O)c1ccc(F)cc1"}, {"compound_id": 3206820, "pref_name": "(1S,4S)-1,4-DIMETHYL-7-(PROPAN-2-YLIDENE)-1,2,3,4,5,6,7,8-OCTAHYDROAZULENE", "inchikey": "GIBQERSGRNPMEH-RYUDHWBXSA-N", "inchi": "InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3/t11-,12-/m0/s1", "smiles": "CC1CCC(CC2=C1CCC2C)=C(C)C"}, {"compound_id": 3455972, "pref_name": "4-CHLORO-3-METHYLPHENYL ETHYLCARBAMATE", "inchikey": "IFENAKFRSKZMAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO2/c1-3-12-10(13)14-8-4-5-9(11)7(2)6-8/h4-6H,3H2,1-2H3,(H,12,13)", "smiles": "CCNC(=O)Oc1ccc(Cl)c(C)c1"}, {"compound_id": 3224313, "pref_name": "2-(ALLYLOXY)ETHYL METHACRYLATE", "inchikey": "ZCYIYBNDJKVCBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O3/c1-4-5-11-6-7-12-9(10)8(2)3/h4H,1-2,5-7H2,3H3", "smiles": "CC(=C)C(=O)OCCOCC=C"}, {"compound_id": 3215934, "pref_name": "1,3-CYCLOHEXANEDIONE", "inchikey": "HJSLFCCWAKVHIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2", "smiles": "O=C1CCCC(=O)C1"}, {"compound_id": 2127641, "pref_name": "ORTERONEL", "inchikey": "OZPFIJIOIVJZMN-SFHVURJKSA-N", "inchi": "InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1", "smiles": "CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1"}, {"compound_id": 3437293, "pref_name": "2-(4-METHOXYPHENYL)-6-(4-(METHYLTHIO)PHENYL)-5-PHENYLIMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "KMIIPKYRTICUPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19N3OS2/c1-28-19-12-8-18(9-13-19)23-26-27-22(17-6-4-3-5-7-17)21(25-24(27)30-23)16-10-14-20(29-2)15-11-16/h3-15H,1-2H3", "smiles": "COc1ccc(cc1)c2nn3c(c4ccccc4)c(nc3s2)c5ccc(SC)cc5"}, {"compound_id": 3241242, "pref_name": "5-DODECENOIC ACID", "inchikey": "IJBFSOLHRKELLR-BQYQJAHWSA-N", "inchi": "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7+", "smiles": "CCCCCC/C=C/CCCC(O)=O"}, {"compound_id": 3229926, "pref_name": "3-(TRICHLOROSILYL)PROPYL CHLOROFORMATE", "inchikey": "FEIKZCGUXVWQTC-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6Cl4O2Si/c5-4(9)10-2-1-3-11(6,7)8/h1-3H2", "smiles": "O=C(Cl)OCCC[Si](Cl)(Cl)Cl"}, {"compound_id": 2122907, "pref_name": "ALECTINIB HYDROCHLORIDE", "inchikey": "GYABBVHSRIHYJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34N4O2.ClH/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29;/h5-6,15-17,21,32H,4,7-14H2,1-3H3;1H", "smiles": "CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.Cl"}, {"compound_id": 3426620, "pref_name": "NARINGENIN", "inchikey": "FTVWIRXFELQLPI-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1", "smiles": "Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 3232084, "pref_name": "2,3,4,6-TETRABROMOPHENOL", "inchikey": "CXPJZISGVIVNEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2Br4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H", "smiles": "Oc1c(Br)cc(Br)c(Br)c1Br"}, {"compound_id": 3231573, "pref_name": "ESTRADIOL MUSTARD", "inchikey": "LRSFXIJGHRPOQQ-VZRQQIPSSA-N", "inchi": "InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)Cc5ccc(cc5)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OC(=O)Cc6ccc(cc6)N(CCCl)CCCl"}, {"compound_id": 3193350, "pref_name": "4-ETHYLPIPERAZIN-1-AMINE", "inchikey": "AHAPEYABSDOBIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N3/c1-2-8-3-5-9(7)6-4-8/h2-7H2,1H3", "smiles": "CCN1CCN(N)CC1"}, {"compound_id": 3247120, "pref_name": "DICHLORODIHEXYLSILANE", "inchikey": "NRAYZPGATNMOSB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26Cl2Si/c1-3-5-7-9-11-15(13,14)12-10-8-6-4-2/h3-12H2,1-2H3", "smiles": "Cl[Si](Cl)(CCCCCC)CCCCCC"}, {"compound_id": 3221937, "pref_name": "ETHYL ACETOACETATE, SODIUM SALT", "inchikey": "FJAKCEHATXBFJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-3-5(7)6(8)9-4-2/h3-4H2,1-2H3", "smiles": "CCOC(=O)C(=O)CC"}, {"compound_id": 3456695, "pref_name": "(E)-1,1,1-TRIFLUORODODEC-3-EN-2-ONE", "inchikey": "MKNFAGQTRLXRAV-MDZDMXLPSA-N", "inchi": "InChI=1S/C12H19F3O/c1-2-3-4-5-6-7-8-9-10-11(16)12(13,14)15/h9-10H,2-8H2,1H3/b10-9+", "smiles": "CCCCCCCC\\C=C\\C(=O)C(F)(F)F"}, {"compound_id": 3217327, "pref_name": "BENZOIC ACID, 2-AMINO-5-[(METHYLAMINO)SULFONYL]-", "inchikey": "QXUKFVKOZBAWHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O4S/c1-10-15(13,14)5-2-3-7(9)6(4-5)8(11)12/h2-4,10H,9H2,1H3,(H,11,12)", "smiles": "CNS(=O)(=O)c1cc(C(=O)O)c(N)cc1"}, {"compound_id": 3204328, "pref_name": "BENZYL[2-HYDROXY-3-[(8-METHYLNONYL)OXY]PROPYL]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "JWJDTKUEHDMIDR-UHFFFAOYSA-M", "inchi": "InChI=1/C22H40NO2.ClH/c1-20(2)13-9-6-5-7-12-16-25-19-22(24)18-23(3,4)17-21-14-10-8-11-15-21;/h8,10-11,14-15,20,22,24H,5-7,9,12-13,16-19H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].OC(COCCCCCCCC(C)C)C[N+](C)(C)CC=1C=CC=CC1"}, {"compound_id": 3458077, "pref_name": "N-(2,3-DIMETHYL-PHENYL)-2-(1H-INDOL-3-YLAZO)-BENZAMIDE", "inchikey": "IAOFVWQTZQOHBY-RQZHXJHFSA-N", "inchi": "InChI=1S/C23H20N4O/c1-15-8-7-13-19(16(15)2)25-23(28)18-10-4-6-12-21(18)26-27-22-14-24-20-11-5-3-9-17(20)22/h3-14,24H,1-2H3,(H,25,28)/b27-26-", "smiles": "Cc1cccc(NC(=O)c2ccccc2N=Nc3c[nH]c4ccccc34)c1C"}, {"compound_id": 3231609, "pref_name": "1,3-DICHLORO-2-METHYLANTHRAQUINONE", "inchikey": "QZKRKMRVWWGTRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl2O2/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6H,1H3", "smiles": "Cc1c(Cl)cc2C(=O)c3c(cccc3)C(=O)c2c1Cl"}, {"compound_id": 3196676, "pref_name": "ELLIPTINIUM ACETATE", "inchikey": "BOMZMNZEXMAQQW-UHFFFAOYSA-N", "inchi": "InChI=1/C18H16N2O.C2H4O2/c1-10-15-9-20(3)7-6-13(15)11(2)18-17(10)14-8-12(21)4-5-16(14)19-18;1-2(3)4/h4-9,21H,1-3H3;1H3,(H,3,4)", "smiles": "CC(=O)[O-].Cc1c2cc[n+](C)cc2c(C)c3c4cc(O)ccc4[nH]c13"}, {"compound_id": 3440329, "pref_name": "(E)-METHYL 2-(2-((3-(1-ACETYL-5-(THIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "SSSXDXQZMXYCJE-HAVVHWLPSA-N", "inchi": "InChI=1S/C27H26N2O5S/c1-18(30)29-25(26-12-7-13-35-26)15-24(28-29)19-9-6-10-21(14-19)34-16-20-8-4-5-11-22(20)23(17-32-2)27(31)33-3/h4-14,17,25H,15-16H2,1-3H3/b23-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cccc(c2)C3=NN(C(C3)c4cccs4)C(=O)C"}, {"compound_id": 3434919, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLTHIO)ETHYL]-3-IODO-N1-[3,5-(DITRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "KMZZMOZIDCUHFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F6IN2O2S/c1-19(2,10-33-3)30-18(32)16-14(5-4-6-15(16)28)17(31)29-13-8-11(20(22,23)24)7-12(9-13)21(25,26)27/h4-9H,10H2,1-3H3,(H,29,31)(H,30,32)", "smiles": "CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3230025, "pref_name": "[1R-(1A,4A\u00df,10AA)]-3,3'-[[[1,2,3,4,9,10,10A-OCTAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-1-PHENANTHRYL]METHYL]IMINO]BISPROPIOPHENONE", "inchikey": "KHOPCXLSEXHGOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H47NO2/c1-28(2)31-16-18-33-32(26-31)17-19-36-37(3,22-11-23-38(33,36)4)27-39(24-20-34(40)29-12-7-5-8-13-29)25-21-35(41)30-14-9-6-10-15-30/h5-10,12-16,18,26,28,36H,11,17,19-25,27H2,1-4H3", "smiles": "CC(C)c1ccc2c(CCC3C(C)(CCCC23C)CN(CCC(=O)c4ccccc4)CCC(=O)c5ccccc5)c1"}, {"compound_id": 3258255, "pref_name": "3,6,9,12,15,18-HEXAOXAHEXACOSAN-1-OL", "inchikey": "VVSOZSGWKFPDFX-UHFFFAOYSA-N", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3444585, "pref_name": "2,4-DICHLORO-N-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)BENZAMIDE", "inchikey": "XTAJBMZFZAAHCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl2N2O2/c1-9-6-16(22)21-15-8-11(3-5-12(9)15)20-17(23)13-4-2-10(18)7-14(13)19/h2-8H,1H3,(H,20,23)(H,21,22)", "smiles": "CC1=CC(=O)Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc12"}, {"compound_id": 3439123, "pref_name": "(1-BENZOFURAN-2-YL-BUT-ENYL)-(3,5-DIFLUORO-BENZYL)-AMINE", "inchikey": "HLSYNFDAWYRGSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F2NO/c1-2-5-17(19-11-14-6-3-4-7-18(14)23-19)22-12-13-8-9-15(20)16(21)10-13/h2-4,6-11,17,22H,1,5,12H2", "smiles": "Fc1ccc(CNC(CC=C)c2oc3ccccc3c2)cc1F"}, {"compound_id": 3427779, "pref_name": "1,1,1-TRIFLUOROHEXADECAN-2-ONE ", "inchikey": "AOLOMXPHNSXPJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H29F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(20)16(17,18)19/h2-14H2,1H3", "smiles": "CCCCCCCCCCCCCCC(=O)C(F)(F)F"}, {"compound_id": 3193995, "pref_name": "THIOMORPHOLINE, 4-METHYL-, 1,1-DIOXIDE", "inchikey": "ULZCOWMSBOJCLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2S/c1-6-2-4-9(7,8)5-3-6/h2-5H2,1H3", "smiles": "CN1CCS(=O)(=O)CC1"}, {"compound_id": 3429110, "pref_name": "METHANESULFONIC ACID 3-[(R)-2-((R)-2-HYDROXY-2-{3-[(NAPHTHALEN-2-YLMETHYL)-AMINO]-PHENYL}-ETHYLAMINO)-PROPYL]-1H-INDOL-7-YL ESTER ", "inchikey": "YQMMWNSOEMZESN-PBBNMVCDSA-N", "inchi": "InChI=1S/C31H33N3O4S/c1-21(15-26-19-34-31-28(26)11-6-12-30(31)38-39(2,36)37)32-20-29(35)25-9-5-10-27(17-25)33-18-22-13-14-23-7-3-4-8-24(23)16-22/h3-14,16-17,19,21,29,32-35H,15,18,20H2,1-2H3/t21-,29+/m1/s1", "smiles": "C[C@H](Cc1c[nH]c2c(OS(=O)(=O)C)cccc12)NC[C@H](O)c3cccc(NCc4ccc5ccccc5c4)c3"}, {"compound_id": 3256494, "pref_name": "2-METHYLTRIDECYL ACRYLATE", "inchikey": "UDPCWAFIJHHTNI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H32O2/c1-4-6-7-8-9-10-11-12-13-14-16(3)15-19-17(18)5-2/h5,16H,2,4,6-15H2,1,3H3", "smiles": "O=C(OCC(C)CCCCCCCCCCC)C=C"}, {"compound_id": 3201070, "pref_name": "ETHYLENESULPHONYL FLUORIDE", "inchikey": "BYPHZHGVWNKAFC-UHFFFAOYSA-N", "inchi": "InChI=1/C2H3FO2S/c1-2-6(3,4)5/h2H,1H2", "smiles": "O=S(=O)(F)C=C"}, {"compound_id": 3236775, "pref_name": "2-PHENYLCYCLOHEPTAN-1-ONE", "inchikey": "PVHNKILPLXXDDZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O/c14-13-10-6-2-5-9-12(13)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2", "smiles": "O=C1CCCCCC1C=2C=CC=CC2"}, {"compound_id": 3216759, "pref_name": "3-HYDROXY-3P-METHOXYFLAVONE", "inchikey": "GYLGASXCHFNKHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O4/c1-19-11-6-4-5-10(9-11)16-15(18)14(17)12-7-2-3-8-13(12)20-16/h2-9,18H,1H3", "smiles": "COc1cccc(c1)c1c(c(=O)c2ccccc2o1)O"}, {"compound_id": 3220188, "pref_name": "PROPANENITRILE, 3-[[2-(ACETYLOXY)ETHYL][4-[[6-(METHYLSULFONYL)-2-BENZOTHIAZOLYL]AZO]PHENYL]AMINO]-", "inchikey": "QFMUFGXGLWRZKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N5O4S2/c1-15(27)30-13-12-26(11-3-10-22)17-6-4-16(5-7-17)24-25-21-23-19-9-8-18(32(2,28)29)14-20(19)31-21/h4-9,14H,3,11-13H2,1-2H3/b25-24+", "smiles": "CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1nc2ccc(cc2s1)S(=O)(=O)C"}, {"compound_id": 3444123, "pref_name": "2-((4-(2-(4-CHLOROBENZYLIDENE)HYDRAZINECARBONYL)PHENYL)CARBAMOYL)BENZOIC ACID", "inchikey": "HPYRWUFIJANGHK-ZMOGYAJESA-N", "inchi": "InChI=1S/C22H16ClN3O4/c23-16-9-5-14(6-10-16)13-24-26-20(27)15-7-11-17(12-8-15)25-21(28)18-3-1-2-4-19(18)22(29)30/h1-13H,(H,25,28)(H,26,27)(H,29,30)/b24-13+", "smiles": "OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)C(=O)N\\N=C\\c3ccc(Cl)cc3"}, {"compound_id": 3242267, "pref_name": "3,3-DIMETHOXY-8,8,9,9-TETRAMETHYL-2-OXA-7-THIA-3,8-DISILADECANE", "inchikey": "BNUAXXYSPOCXSN-UHFFFAOYSA-N", "smiles": "CO[Si](CCCS[Si](C)(C)C(C)(C)C)(OC)OC"}, {"compound_id": 3227598, "pref_name": "2-ETHYL-M-XYLENE", "inchikey": "CHIKRULMSSADAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-4-10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3", "smiles": "CCc1c(C)cccc1C"}, {"compound_id": 3442317, "pref_name": "12-PHENYL-8,9,10,12-TETRAHYDRO-BENZO[A]XANTHENE-11-THIONE", "inchikey": "CDRMYZOWHDRAGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18OS/c25-20-12-6-11-18-23(20)21(16-8-2-1-3-9-16)22-17-10-5-4-7-15(17)13-14-19(22)24-18/h1-5,7-10,13-14,21H,6,11-12H2", "smiles": "S=C1CCCC2=C1C(c3ccccc3)c4c(O2)ccc5ccccc45"}, {"compound_id": 3433822, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL ACETATE", "inchikey": "QGFTTYRHUACALE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9BrClF3N2O2/c1-8(23)24-7-22-13(9-2-4-10(17)5-3-9)11(6-21)12(16)14(22)15(18,19)20/h2-5H,7H2,1H3", "smiles": "CC(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3236817, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-(DIMETHYLAMINO)ETHYL ESTER, POLYMERWITH METHYL 2-METHYL-2-PROPENOATE", "inchikey": "LIMHZMBWISMZJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO2.C5H8O2/c1-7(2)8(10)11-6-5-9(3)4;1-4(2)5(6)7-3/h1,5-6H2,2-4H3;1H2,2-3H3", "smiles": "COC(=O)C(C)=C.CN(C)CCOC(=O)C(C)=C"}, {"compound_id": 3254159, "pref_name": "DIBENZO-24-CROWN-8", "inchikey": "UNTITLLXXOKDTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O8/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h1-8H,9-20H2", "smiles": "C1COCCOc2c(OCCOCCOCCOc3c(OCCO1)cccc3)cccc2"}, {"compound_id": 3229187, "pref_name": "1,1'-[2,2,2-TRIFLUORO-1-(TRIFLUOROMETHYL)ETHYLIDENE]BIS[3,4-DIMETHYLBENZENE]", "inchikey": "GLFKFHJEFMLTOB-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18F6/c1-11-5-7-15(9-13(11)3)17(18(20,21)22,19(23,24)25)16-8-6-12(2)14(4)10-16/h5-10H,1-4H3", "smiles": "FC(F)(F)C(C1=CC=C(C(=C1)C)C)(C2=CC=C(C(=C2)C)C)C(F)(F)F"}, {"compound_id": 3195195, "pref_name": "DICHLORO(BENZYL)BENZENE", "inchikey": "MRAYEYNEXUTTBB-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10Cl2/c14-12-8-4-7-11(13(12)15)9-10-5-2-1-3-6-10/h1-8H,9H2", "smiles": "ClC1=CC=CC(=C1Cl)CC=2C=CC=CC2"}, {"compound_id": 3209731, "pref_name": "TRANS-NONACHLOR", "inchikey": "OCHOKXCPKDPNQU-DFACZZRHSA-N", "inchi": "InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-", "smiles": "[C@@H]12[C@@H]([C@H]([C@@H]([C@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl"}, {"compound_id": 3207459, "pref_name": "2,2,3,3,4,4,5,5,6,6,7,7,8,8-TETRADECAFLUORO-1-PHENYLOCTAN-1-ONE", "inchikey": "YKPDENKQKRPNPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6F14O/c15-8(16)10(19,20)12(23,24)14(27,28)13(25,26)11(21,22)9(17,18)7(29)6-4-2-1-3-5-6/h1-5,8H", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)C1=CC=CC=C1"}, {"compound_id": 3259741, "pref_name": "MC\u2010HPHHPH", "inchikey": "VJPJHXOXFRNWQY-VKXHRRFASA-N", "inchi": "InChI=1S/C57H73N7O12/c1-34(32-35(2)47(76-8)33-42-22-16-11-17-23-42)24-27-43-36(3)50(66)62-46(56(72)73)30-31-48(65)64(7)39(6)53(69)58-38(5)52(68)61-45(29-26-41-20-14-10-15-21-41)55(71)63-49(57(74)75)37(4)51(67)60-44(54(70)59-43)28-25-40-18-12-9-13-19-40/h9-24,27,32,35-38,43-47,49H,6,25-26,28-31,33H2,1-5,7-8H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,62,66)(H,63,71)(H,72,73)(H,74,75)/b27-24+,34-32+/t35-,36-,37-,38+,43-,44-,45-,46+,47-,49+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCC3=CC=CC=C3)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCC4=CC=CC=C4)=O)=O)=O)=O"}, {"compound_id": 3254162, "pref_name": "TRIMETHYLACETIC ANHYDRIDE", "inchikey": "PGZVFRAEAAXREB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O3/c1-9(2,3)7(11)13-8(12)10(4,5)6/h1-6H3", "smiles": "O=C(OC(=O)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3244706, "pref_name": "DE-BENZYLATED NICARDIPINE", "inchikey": "ZYQSJVQRWNAWHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O6/c1-11-15(18(23)27-4)17(13-6-5-7-14(10-13)22(25)26)16(12(2)21-11)19(24)28-9-8-20-3/h5-7,10,17,20-21H,8-9H2,1-4H3", "smiles": "CC1=C(C(c2cccc(c2)N(=O)=O)C(=C(C)N1)C(=O)OCCNC)C(=O)OC"}, {"compound_id": 3237091, "pref_name": "OCTAETHYLPORPHYRIN", "inchikey": "HCIIFBHDBOCSAF-MUZKIALCSA-N", "inchi": "InChI=1S/C36H46N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,37,40H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-", "smiles": "CCc1c(CC)c2=CC3=NC(=CC4=NC(=Cc5c(CC)c(CC)c([nH]5)C=c1[nH]2)C(=C4CC)CC)C(=C3CC)CC"}, {"compound_id": 3457698, "pref_name": "3-(4-BROMOBENZYL)-2-METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "QGFHOAXWKUFBMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13BrN2O/c1-11-18-15-5-3-2-4-14(15)16(20)19(11)10-12-6-8-13(17)9-7-12/h2-9H,10H2,1H3", "smiles": "CC1=Nc2ccccc2C(=O)N1Cc3ccc(Br)cc3"}, {"compound_id": 3211691, "pref_name": "OCTADECANE", "inchikey": "RZJRJXONCZWCBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3", "smiles": "C(C)CCCCCCCCCCCCCCCC"}, {"compound_id": 3246995, "pref_name": "6-AMINO-1,3-DIMETHYLURACIL", "inchikey": "VFGRNTYELNYSKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,7H2,1-2H3", "smiles": "Cn1c(N)cc(=O)n(C)c1=O"}, {"compound_id": 3207126, "pref_name": "4,5-DIHYDRO-5-OXO-4-[(M-TOLYL)AZO]-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "CCTSVMZJARVJKV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10N4O3/c1-6-3-2-4-7(5-6)12-13-8-9(11(17)18)14-15-10(8)16/h2-5,8H,1H3,(H,15,16)(H,17,18)", "smiles": "O=C(O)C1=NNC(=O)C1N=NC2=CC=CC(=C2)C"}, {"compound_id": 3253304, "pref_name": "2-AMINO-4-BENZAMIDOBENZENESULPHONIC ACID", "inchikey": "DUOCAITVQWIVJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O4S/c14-11-8-10(6-7-12(11)20(17,18)19)15-13(16)9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)(H,17,18,19)", "smiles": "Nc1c(ccc(NC(=O)c2ccccc2)c1)S(=O)(=O)O"}, {"compound_id": 3204803, "pref_name": "ZINC BIS[12-HYDROXYOCTADECANOATE]", "inchikey": "FRZSCIVUSFMNBX-UHFFFAOYSA-L", "inchi": "InChI=1/2C18H36O3.Zn/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*17,19H,2-16H2,1H3,(H,20,21);/q;;+2/p-2", "smiles": "[Zn++].CCCCCCC(O)CCCCCCCCCCC([O-])=O.CCCCCCC(O)CCCCCCCCCCC([O-])=O"}, {"compound_id": 3459460, "pref_name": "4-[(6-NITROQUINOXALIN-2-YL)METHYLAMINO)BENZOICACID", "inchikey": "XNFQZSCKDKAIMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N4O4/c21-16(22)10-1-3-11(4-2-10)17-8-12-9-18-15-7-13(20(23)24)5-6-14(15)19-12/h1-7,9,17H,8H2,(H,21,22)", "smiles": "OC(=O)c1ccc(NCc2cnc3cc(ccc3n2)[N+](=O)[O-])cc1"}, {"compound_id": 3238131, "pref_name": "1-BUTYL-2-NITROBENZENE", "inchikey": "RSVIEXUVWMYRGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h4-5,7-8H,2-3,6H2,1H3", "smiles": "CCCCc1ccccc1[N+](=O)[O-]"}, {"compound_id": 3445208, "pref_name": "N'-(2-CHLORO-6-METHOXYQUINOLIN-3-YL)METHYLIDENE-4-HYDROXY-2H-1,2-BENZOTHIAZINE-3-CARBOHYDRAZIDE1,1-DIOXIDE", "inchikey": "IFWJELRRAZUCJV-LSHDLFTRSA-N", "inchi": "InChI=1S/C20H15ClN4O5S/c1-30-13-6-7-15-11(9-13)8-12(19(21)23-15)10-22-24-20(27)17-18(26)14-4-2-3-5-16(14)31(28,29)25-17/h2-10,25-26H,1H3,(H,24,27)/b22-10+", "smiles": "COc1ccc2nc(Cl)c(\\C=N\\NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2c1"}, {"compound_id": 2324721, "pref_name": "OPELCONAZOLE", "inchikey": "OSAMZQJKSCAOHA-CWRQMEKBSA-N", "inchi": "InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1", "smiles": "Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1"}, {"compound_id": 3199611, "pref_name": "HEXYL ISODECYL PHTHALATE", "inchikey": "LPYUOHUCVXCMSY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H38O4/c1-4-5-6-13-18-27-23(25)21-16-11-12-17-22(21)24(26)28-19-14-9-7-8-10-15-20(2)3/h11-12,16-17,20H,4-10,13-15,18-19H2,1-3H3", "smiles": "CCCCCCOC(=O)c1c(cccc1)C(=O)OCCCCCCCC(C)C"}, {"compound_id": 3429374, "pref_name": "2-(4-METHOXYPHENYL)-1H-BENZO[D]IMIDAZOLE ", "inchikey": "PYRWEZBEXFMUHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O/c1-17-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16)", "smiles": "COc1ccc(cc1)c2nc3ccccc3[nH]2"}, {"compound_id": 3236682, "pref_name": "AGANODINE", "inchikey": "DFKHOVYSCCPSHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N4/c10-7-1-2-8(11)6-4-15(3-5(6)7)14-9(12)13/h1-2H,3-4H2,(H4,12,13,14)", "smiles": "NC(N)=NN1Cc2c(Cl)ccc(Cl)c2C1"}, {"compound_id": 3453391, "pref_name": "N-(2,5-DIFLUOROBENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "SGVRULFPWKHIQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10F2N2O/c11-8-1-2-9(12)7(5-8)6-14-10-13-3-4-15-10/h1-2,5H,3-4,6H2,(H,13,14)", "smiles": "Fc1ccc(F)c(CNC2=NCCO2)c1"}, {"compound_id": 3452819, "pref_name": "(2S)-2-({[1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}AMINO)-3-PHENYL PROPANOIC ACID", "inchikey": "XCNJVFYVDGAXRS-KRWDZBQOSA-N", "inchi": "InChI=1S/C22H19F3N2O4/c1-2-27-12-16(19(28)15-9-8-14(11-18(15)27)22(23,24)25)20(29)26-17(21(30)31)10-13-6-4-3-5-7-13/h3-9,11-12,17H,2,10H2,1H3,(H,26,29)(H,30,31)/t17-/m0/s1", "smiles": "CCN1C=C(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(=O)c3ccc(cc13)C(F)(F)F"}, {"compound_id": 3207043, "pref_name": "PROPYL 5-OXO-L-PROLINATE", "inchikey": "BGXWNKLNZHEEMA-LURJTMIESA-N", "inchi": "InChI=1S/C8H13NO3/c1-2-5-12-8(11)6-3-4-7(10)9-6/h6H,2-5H2,1H3,(H,9,10)/t6-/m1/s1", "smiles": "CCCOC(=O)C1CCC(=O)N1"}, {"compound_id": 2318765, "pref_name": "TINORIDINE", "inchikey": "PFENFDGYVLAFBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3", "smiles": "CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2"}, {"compound_id": 3233391, "pref_name": "1-(1,3-BENZODIOXOL-5-YL)-2-(1-PYRROLIDINYL)-1-PENTANONE", "inchikey": "SYHGEUNFJIGTRX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3", "smiles": "CCCC(N1CCCC1)C(=O)c1ccc2OCOc2c1"}, {"compound_id": 3439208, "pref_name": "3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-2-(4-HYDROXYPHENYL)-THIAZOLIDIN-4-ONE", "inchikey": "RWBSYFVHGWAJSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N6O5S/c1-17-14-26(39)41-24-15-22(12-13-23(17)24)40-30-33-28(32-29(34-30)35(2)3)31-19-6-8-20(9-7-19)36-25(38)16-42-27(36)18-4-10-21(37)11-5-18/h4-15,27,37H,16H2,1-3H3,(H,31,32,33,34)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SCC3=O)c4ccc(O)cc4)nc(Oc5ccc6C(=CC(=O)Oc6c5)C)n1"}, {"compound_id": 3241722, "pref_name": "2,2'-FUROIN", "inchikey": "MIJRFWVFNKQQDK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H", "smiles": "O=C(C=1OC=CC1)C(O)C=2OC=CC2"}, {"compound_id": 3444522, "pref_name": "2-(2-(4-(4-FLUOROPHENYL)PIPERAZIN-1-YL)-2-OXOETHYL)-6-(5-METHYL-3-PHENYL-1H-PYRAZOL-1-YL)PYRIDAZIN-3(2H)-ONE", "inchikey": "RPXLPEBRDDCFCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25FN6O2/c1-19-17-23(20-5-3-2-4-6-20)28-33(19)24-11-12-25(34)32(29-24)18-26(35)31-15-13-30(14-16-31)22-9-7-21(27)8-10-22/h2-12,17H,13-16,18H2,1H3", "smiles": "Cc1cc(nn1C2=NN(CC(=O)N3CCN(CC3)c4ccc(F)cc4)C(=O)C=C2)c5ccccc5"}, {"compound_id": 3200266, "pref_name": "PHENAZINE, 5,10-DIHYDRO-5-METHYL-1,3-DINITRO-", "inchikey": "QGTMHWYBTRQYRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O4/c1-15-10-5-3-2-4-9(10)14-13-11(15)6-8(16(18)19)7-12(13)17(20)21/h2-7,14H,1H3", "smiles": "Cn1c2c([nH]c3c1cc(cc3[N+](=O)[O-])[N+](=O)[O-])cccc2"}, {"compound_id": 3450157, "pref_name": "13,14,15,16-TETRANORLABD-7-ENE-12,17-DIAI", "inchikey": "KHOLGGKSBXYXKF-OFQRWUPVSA-N", "inchi": "InChI=1S/C16H24O2/c1-15(2)8-4-9-16(3)13(7-10-17)12(11-18)5-6-14(15)16/h5,10-11,13-14H,4,6-9H2,1-3H3/t13-,14-,16+/m0/s1", "smiles": "CC1(C)CCC[C@]2(C)[C@@H](CC=O)C(=CC[C@@H]12)C=O"}, {"compound_id": 2124036, "pref_name": "FLUTAMIDE", "inchikey": "MKXKFYHWDHIYRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)", "smiles": "CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1"}, {"compound_id": 2123763, "pref_name": "DRONABINOL", "inchikey": "CYQFCXCEBYINGO-IAGOWNOFSA-N", "inchi": "InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1", "smiles": "CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21"}, {"compound_id": 3123131, "pref_name": "PARENT OF TAS-303", "inchikey": "FMRVAGKPRZLTRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO3/c1-2-17-25-22(18-9-5-3-6-10-18,19-11-7-4-8-12-19)21(24)26-20-13-15-23-16-14-20/h3-12,20,23H,2,13-17H2,1H3", "smiles": "CCCOC(C(=O)OC1CCNCC1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3427265, "pref_name": "8-(2-(4-PHENYLPIPERAZIN-1-YL)ETHYL)-8-AZASPIRO[4.5]DECANE-7,9-DIONE ", "inchikey": "UWNYSEQNXHRAOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N3O2/c25-19-16-21(8-4-5-9-21)17-20(26)24(19)15-12-22-10-13-23(14-11-22)18-6-2-1-3-7-18/h1-3,6-7H,4-5,8-17H2", "smiles": "O=C1CC2(CCCC2)CC(=O)N1CCN3CCN(CC3)c4ccccc4"}, {"compound_id": 3445563, "pref_name": "4-CHLORO-N-PHENETHYLBENZOTHIOAMIDE", "inchikey": "SXGPKVRNTZVJSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNS/c16-14-8-6-13(7-9-14)15(18)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)", "smiles": "Clc1ccc(cc1)C(=S)NCCc2ccccc2"}, {"compound_id": 3243182, "pref_name": "4-PHENYLBUTYL 5-OXOPROLINATE", "inchikey": "LJTCEFYINQOTMA-UHFFFAOYSA-N", "inchi": "InChI=1/C15H19NO3/c17-14-10-9-13(16-14)15(18)19-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,16,17)", "smiles": "O=C(OCCCCC=1C=CC=CC1)C2NC(=O)CC2"}, {"compound_id": 3194213, "pref_name": "2-HYDROXY-4-(2-PHENOXYETHOXY)BENZOPHENONE", "inchikey": "KRAXDLMUOHFJBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O4/c22-20-15-18(25-14-13-24-17-9-5-2-6-10-17)11-12-19(20)21(23)16-7-3-1-4-8-16/h1-12,15,22H,13-14H2", "smiles": "Oc1c(ccc(OCCOc2ccccc2)c1)C(=O)c1ccccc1"}, {"compound_id": 3237459, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2,2'-(1,3-PHENYLENE)BIS[5-CHLORO-", "inchikey": "RYEBARWNIIBYNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H10Cl2N2O4/c23-11-4-6-15-17(8-11)21(29)25(19(15)27)13-2-1-3-14(10-13)26-20(28)16-7-5-12(24)9-18(16)22(26)30/h1-10H", "smiles": "Clc1ccc2C(=O)N(C(=O)c2c1)c1cccc(c1)N1C(=O)c2ccc(Cl)cc2C1=O"}, {"compound_id": 3455126, "pref_name": "N-(2,3-DIMETHYL-4-(1,1,2,2-TETRAFLUOROETHYLTHIO)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "YHULVFCFFMQFOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F6N2O2S/c1-8-9(2)13(29-18(23,24)16(21)22)7-6-12(8)25-17(28)26-15(27)14-10(19)4-3-5-11(14)20/h3-7,16H,1-2H3,(H2,25,26,27,28)", "smiles": "Cc1c(C)c(SC(F)(F)C(F)F)ccc1NC(=O)NC(=O)c2c(F)cccc2F"}, {"compound_id": 3458880, "pref_name": "2,2-BIS-(4-AMINO-3-METHYL-PHENYL)-INDAN-1,3-DIONE", "inchikey": "OPOPXVSEHNXDSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O2/c1-13-11-15(7-9-19(13)24)23(16-8-10-20(25)14(2)12-16)21(26)17-5-3-4-6-18(17)22(23)27/h3-12H,24-25H2,1-2H3", "smiles": "Cc1cc(ccc1N)C2(C(=O)c3ccccc3C2=O)c4ccc(N)c(C)c4"}, {"compound_id": 3248202, "pref_name": "3,9-DIHYDRO-3,9-DIMETHYL-1H-PURINE-2,6-DIONE", "inchikey": "HEOWZFHIJSYJIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)", "smiles": "Cn1cnc2c1n(C)c(=O)[nH]c2=O"}, {"compound_id": 3198449, "pref_name": "AESCIN IIA", "inchikey": "MLLNRQWNTKNRGQ-XRANQTOGSA-N", "smiles": "C/C=C(C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C"}, {"compound_id": 3247206, "pref_name": "ETHYL 4-[[4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-3-BROMO-5-NITROBENZOATE", "inchikey": "FWMDHAPEUZTMJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H21BrN4O6/c1-2-30-19(27)13-11-16(20)18(17(12-13)24(28)29)22-21-14-3-5-15(6-4-14)23(7-9-25)8-10-26/h3-6,11-12,25-26H,2,7-10H2,1H3", "smiles": "O=C(OCC)C1=CC(Br)=C(N=NC2=CC=C(C=C2)N(CCO)CCO)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3204641, "pref_name": "4-CHLORO-2-METHYLCYCLOHEXANECARBOXYLIC ACID", "inchikey": "AIANUUBCPQNGBO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13ClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h5-7H,2-4H2,1H3,(H,10,11)", "smiles": "O=C(O)C1CCC(Cl)CC1C"}, {"compound_id": 3225122, "pref_name": "3-(4-HYDROXYPHENYL)-2-PHENYLPROPIONIC ACID", "inchikey": "GRCCNKUXWQWOKS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14O3/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-9,14,16H,10H2,(H,17,18)", "smiles": "O=C(O)C(C=1C=CC=CC1)CC2=CC=C(O)C=C2"}, {"compound_id": 2319799, "pref_name": "NAQUOTINIB MESYLATE", "inchikey": "ALDUQYYVQWGTMR-GJFSDDNBSA-N", "inchi": "InChI=1S/C30H42N8O3.CH4O3S/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37;1-5(2,3)4/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34);1H3,(H,2,3,4)/t24-;/m1./s1", "smiles": "C=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1.CS(=O)(=O)O"}, {"compound_id": 3456235, "pref_name": "2-AMINO-6-TERT-BUTYL-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "URXQTBGDDBQJHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O3/c1-14(2,3)7-4-5-9-8(6-7)11(17)10(12(15)18)13(16)19-9/h4-6H,16H2,1-3H3,(H2,15,18)", "smiles": "CC(C)(C)c1ccc2OC(=C(C(=O)N)C(=O)c2c1)N"}, {"compound_id": 3445947, "pref_name": "2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)-4-(METHYLTHIO)BUTANOIC ACID", "inchikey": "KJDXPQJXTAUKNR-MBXCYCCJSA-N", "inchi": "InChI=1S/C36H59NO4S/c1-31(2)16-18-36(22-29(39)37-25(30(40)41)13-20-42-8)19-17-34(6)23(24(36)21-31)9-10-27-33(5)14-12-28(38)32(3,4)26(33)11-15-35(27,34)7/h9,24-28,38H,10-22H2,1-8H3,(H,37,39)(H,40,41)/t24-,25?,26-,27+,28-,33-,34+,35+,36+/m0/s1", "smiles": "CSCCC(NC(=O)C[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C(=O)O"}, {"compound_id": 3444257, "pref_name": "4,6-BIS(M-TOLYLAMINO)-1,3,5-TRIAZIN-2-YL 4-CHLOROPHENYLCARBAMODITHIOATE", "inchikey": "SDJUGYJNPGVTMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21ClN6S2/c1-15-5-3-7-19(13-15)26-21-29-22(27-20-8-4-6-16(2)14-20)31-23(30-21)33-24(32)28-18-11-9-17(25)10-12-18/h3-14H,1-2H3,(H,28,32)(H2,26,27,29,30,31)", "smiles": "Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc4ccc(Cl)cc4)n2)c1"}, {"compound_id": 3438587, "pref_name": "1-(1-P-TOLYLBUT-3-ENYL)NAPHTHALEN-2-OL", "inchikey": "ZWGFHQYNRKAOMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O/c1-3-6-18(17-11-9-15(2)10-12-17)21-19-8-5-4-7-16(19)13-14-20(21)22/h3-5,7-14,18,22H,1,6H2,2H3", "smiles": "Cc1ccc(cc1)C(CC=C)c2c(O)ccc3ccccc23"}, {"compound_id": 3196162, "pref_name": "2-METHOXY-4-METHYL-1-(PROPAN-2-YL)BENZENE", "inchikey": "LSQXNMXDFRRDSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3", "smiles": "COc1cc(C)ccc1C(C)C"}, {"compound_id": 3459158, "pref_name": "PHENYL 6-METHYLBENZO[D]THIAZOL-2-YLCARBAMATE", "inchikey": "SDWVIOLBHKVKEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O2S/c1-10-7-8-12-13(9-10)20-14(16-12)17-15(18)19-11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17,18)", "smiles": "Cc1ccc2nc(NC(=O)Oc3ccccc3)sc2c1"}, {"compound_id": 3235148, "pref_name": "FLUMETHIAZIDE", "inchikey": "RGUQWGXAYZNLMI-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-3H,(H,13,14)(H2,12,15,16)", "smiles": "O=S1(=O)N=CNC=2C=C(C(=CC21)S(=O)(=O)N)C(F)(F)F"}, {"compound_id": 2323741, "pref_name": "OLUTASIDENIB", "inchikey": "NEQYWYXGTJDAKR-JTQLQIEISA-N", "inchi": "InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1", "smiles": "C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O"}, {"compound_id": 3224371, "pref_name": "CYFLUTHRIN DIASTEREOISOMER II", "inchikey": "QQODLKZGRKWIFG-MOXGXCLJSA-N", "inchi": "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20-/m1/s1", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1"}, {"compound_id": 3449795, "pref_name": "3-(4-(PENTAN-3-YLOXY)PHENOXY)PROPANAL O-ETHYL OXIME", "inchikey": "AWNDPWYRSIVIDH-SFQUDFHCSA-N", "inchi": "InChI=1S/C16H25NO3/c1-4-14(5-2)20-16-10-8-15(9-11-16)18-13-7-12-17-19-6-3/h8-12,14H,4-7,13H2,1-3H3/b17-12+", "smiles": "CCO\\N=C\\CCOc1ccc(OC(CC)CC)cc1"}, {"compound_id": 3239414, "pref_name": "M9 (D-703)", "inchikey": "WLKVZSXOMGNZLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-10-22(29)24(17-21)31-5)13-7-14-28(3)15-12-20-8-11-23(30-4)25(16-20)32-6/h8-11,16-17,19,29H,7,12-15H2,1-6H3", "smiles": "CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c1ccc(c(c1)OC)O"}, {"compound_id": 3242295, "pref_name": "2-ISOPROPENYLPYRIDINE", "inchikey": "MJKIORXNEJFOPX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9N/c1-7(2)8-5-3-4-6-9-8/h3-6H,1H2,2H3", "smiles": "N=1C=CC=CC1C(=C)C"}, {"compound_id": 3458784, "pref_name": "3-(4-METHOXYPHENYL)-3-OXOPROPANAL O-METHYL OXIME", "inchikey": "USRFETHLUHIBCX-XYOKQWHBSA-N", "inchi": "InChI=1S/C11H13NO3/c1-14-10-5-3-9(4-6-10)11(13)7-8-12-15-2/h3-6,8H,7H2,1-2H3/b12-8+", "smiles": "CO\\N=C\\CC(=O)c1ccc(OC)cc1"}, {"compound_id": 3216715, "pref_name": "2,4,6,8-TETRABUTYL-2,4,6,8-TETRAMETHYLCYCLOTETRASILOXANE", "inchikey": "WRMMUMWFPNLNGA-UHFFFAOYSA-N", "inchi": "InChI=1/C20H48O4Si4/c1-9-13-17-25(5)21-26(6,18-14-10-2)23-28(8,20-16-12-4)24-27(7,22-25)19-15-11-3/h9-20H2,1-8H3", "smiles": "O1[Si](O[Si](O[Si](O[Si]1(C)CCCC)(C)CCCC)(C)CCCC)(C)CCCC"}, {"compound_id": 3247149, "pref_name": "6-H-PERFLUOROHEXANOIC ACID", "inchikey": "XRFUZLYVDISQAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2F10O2/c7-1(8)3(9,10)5(13,14)6(15,16)4(11,12)2(17)18/h1H,(H,17,18)", "smiles": "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3237618, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[2-(2-HYDROXYPHENYL)-4-OXOCHROMEN-3-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "XCANWUALMZNLCE-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O10/c22-11-7-3-1-5-9(11)17-18(13(23)10-6-2-4-8-12(10)29-17)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1ccc(c(c1)c1c(c(=O)c2ccccc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3433795, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-(TERT-BUTYLAMINO)-2-OXOACETATE", "inchikey": "HSGWKBZFCQUICQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16BrClF3N3O3/c1-18(2,3)26-16(28)17(29)30-9-27-14(10-4-6-11(21)7-5-10)12(8-25)13(20)15(27)19(22,23)24/h4-7H,9H2,1-3H3,(H,26,28)", "smiles": "CC(C)(C)NC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 3220033, "pref_name": "20-HYDROXY-3,6,9,12,15,18-HEXAOXAICOSYL TETRADECANOATE", "inchikey": "ALKMBPJRJPQPMQ-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCC"}, {"compound_id": 3447473, "pref_name": "2-NITROMETHYLENE-1-[{(4-ETHYL)TETRAHYDRO-3-FURYL}METHYL]HEXAHYDROPYRIMIDINE", "inchikey": "BFQBVBLXTDOCMW-KPKJPENVSA-N", "inchi": "InChI=1S/C12H21N3O3/c1-2-10-8-18-9-11(10)6-14-5-3-4-13-12(14)7-15(16)17/h7,10-11,13H,2-6,8-9H2,1H3/b12-7+", "smiles": "CCC1COCC1CN2CCCN/C/2=C\\[N+](=O)[O-]"}, {"compound_id": 3257272, "pref_name": "LUFURADOM", "inchikey": "QJSCDZOUCFWCKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)", "smiles": "CN1C(CNC(=O)c2cocc2)CN=C(c3ccccc3)c4ccc(F)cc14"}, {"compound_id": 3439885, "pref_name": "(2E)-1-(2,5-DICHLOROTHIOPHEN-3-YL)-3-(4-PIPERIDIN-1-YLPHENYL)PROP-2-EN-1-ONE", "inchikey": "IBVSDHBVCWMKFZ-RMKNXTFCSA-N", "inchi": "InChI=1S/C18H17Cl2NOS/c19-17-12-15(18(20)23-17)16(22)9-6-13-4-7-14(8-5-13)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2/b9-6+", "smiles": "Clc1cc(C(=O)\\C=C\\c2ccc(cc2)N3CCCCC3)c(Cl)s1"}, {"compound_id": 3448267, "pref_name": "5-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-1,3,4-THIADIAZOLE-2-THIONE", "inchikey": "MNILKTWMAFOZQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN4S2/c1-3-4-5(9)6(13(2)12-4)7-10-11-8(14)15-7/h3H2,1-2H3,(H,11,14)", "smiles": "CCc1nn(C)c(c1Cl)c2nnc(S)s2"}, {"compound_id": 3204828, "pref_name": "1,3-PROPANEDIAMINE, N-(9Z)-9-OCTADECENYL-", "inchikey": "TUFJPPAQOXUHRI-KTKRTIGZSA-N", "inchi": "InChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9-", "smiles": "CCCCCCCCC=C/CCCCCCCCNCCCN"}, {"compound_id": 3257057, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS(DIMETHYLAMINO)-", "inchikey": "OZMLRWPLFYWTPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O2/c1-19(2)13-9-10-14(20(3)4)16-15(13)17(21)11-7-5-6-8-12(11)18(16)22/h5-10H,1-4H3", "smiles": "CN(C)c1c2C(=O)c3ccccc3C(=O)c2c(cc1)N(C)C"}, {"compound_id": 3452493, "pref_name": "CIS-6-(4-METHOXYSTYRYL)-3-PHENYLCOUMARIN", "inchikey": "XXYVGINCJVSVPW-FPLPWBNLSA-N", "inchi": "InChI=1S/C24H18O3/c1-26-21-12-9-17(10-13-21)7-8-18-11-14-23-20(15-18)16-22(24(25)27-23)19-5-3-2-4-6-19/h2-16H,1H3/b8-7-", "smiles": "COc1ccc(\\C=C/c2ccc3OC(=O)C(=Cc3c2)c4ccccc4)cc1"}, {"compound_id": 3244882, "pref_name": "5-METHOXYINDAN-1-ONE", "inchikey": "QOPRWBRNMPANKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-12-8-3-4-9-7(6-8)2-5-10(9)11/h3-4,6H,2,5H2,1H3", "smiles": "COc1cc2c(cc1)C(=O)CC2"}, {"compound_id": 3230318, "pref_name": "4,4-\u02db-DICHLORO-3-BIPHENYLOL", "inchikey": "YIRDONCMEBQOJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O/c13-10-4-1-8(2-5-10)9-3-6-11(14)12(15)7-9/h1-7,15H", "smiles": "c1cc(ccc1c1ccc(c(c1)O)Cl)Cl"}, {"compound_id": 3205855, "pref_name": "(4-(4-(4-DIMETHYLAMINOBENZYLIDEN-1-YL)-3-METHYL-5-OXO-2-PYRAZOLIN-1-YL)BENZOIC ACID", "inchikey": "QKDWPLRMJVAFMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O3/c1-13-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(21-13)17-10-6-15(7-11-17)20(25)26/h4-11,18H,12H2,1-3H3,(H,25,26)", "smiles": "CN(C)c1ccc(CC2C(C)=NN(C2=O)c2ccc(cc2)C(O)=O)cc1"}, {"compound_id": 3427534, "pref_name": "4-(1H-INDOL-3-YL)BUTYLPHOSPHONIC ACID", "inchikey": "LXRYYFNOXQQIKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16NO3P/c14-17(15,16)8-4-3-5-10-9-13-12-7-2-1-6-11(10)12/h1-2,6-7,9,13H,3-5,8H2,(H2,14,15,16)", "smiles": "OP(=O)(O)CCCCc1c[nH]c2ccccc12"}, {"compound_id": 2126534, "pref_name": "ECOPIPAM", "inchikey": "DMJWENQHWZZWDF-PKOBYXMFSA-N", "inchi": "InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/t17-,19+/m0/s1", "smiles": "CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21"}, {"compound_id": 3430877, "pref_name": "BROUSSONOL E", "inchikey": "NQBROFAEMRVICP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26O7/c1-12(2)5-7-14-9-15(10-18(27)21(14)28)25-24(31)23(30)20-19(32-25)11-17(26)16(22(20)29)8-6-13(3)4/h5-6,9-11,26-29,31H,7-8H2,1-4H3", "smiles": "CC(=CCc1cc(cc(O)c1O)C2=C(O)C(=O)c3c(O)c(CC=C(C)C)c(O)cc3O2)C"}, {"compound_id": 2128135, "pref_name": "SARIZOTAN", "inchikey": "HKFMQJUJWSFOLY-OAQYLSRUSA-N", "inchi": "InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1", "smiles": "Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1"}, {"compound_id": 3441288, "pref_name": "1,5-BIS-[1-(6-CHLORO-3-PYRIDINYLMETHYL)-2-NITROIMINOIMIDAZOLIDIN-3-YL]-3,3-DIMETHYLPENTANE", "inchikey": "STRMCUCFXKFYOH-WTMPVAMOSA-N", "inchi": "InChI=1S/C25H32Cl2N10O4/c1-25(2,7-9-32-11-13-34(23(32)30-36(38)39)17-19-3-5-21(26)28-15-19)8-10-33-12-14-35(24(33)31-37(40)41)18-20-4-6-22(27)29-16-20/h3-6,15-16H,7-14,17-18H2,1-2H3/b30-23-,31-24-", "smiles": "CC(C)(CCN1CCN(Cc2ccc(Cl)nc2)/C/1=N\\[N+](=O)[O-])CCN3CCN(Cc4ccc(Cl)nc4)/C/3=N\\[N+](=O)[O-]"}, {"compound_id": 3237873, "pref_name": "1,2,3,6-TETRAHYDRO-2-(3-METHOXYPROPYL)-1,3,6-TRIOXOBENZIMIDAZO[2,1-B]BENZO[LMN][3,8]PHENANTHROLINECARBONITRILE", "inchikey": "RQILFETZQXVWKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16N4O4/c1-33-10-4-9-28-23(30)15-8-7-14-20-16(11-13(12-26)19(21(15)20)25(28)32)22-27-17-5-2-3-6-18(17)29(22)24(14)31/h2-3,5-8,11H,4,9-10H2,1H3", "smiles": "COCCCN1C(=O)c2ccc3C(=O)n4c5ccccc5nc4c6cc(C#N)c(C1=O)c2c36"}, {"compound_id": 3441722, "pref_name": "5-TERT-BUTYL-6-CHLORO-N-(2-FLUOROPHENYL)-PYRAZINE-2-CARBOXAMIDE", "inchikey": "VPSZMEYFJBLCGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClFN3O/c1-15(2,3)12-13(16)19-11(8-18-12)14(21)20-10-7-5-4-6-9(10)17/h4-8H,1-3H3,(H,20,21)", "smiles": "CC(C)(C)c1ncc(nc1Cl)C(=O)Nc2ccccc2F"}, {"compound_id": 3452052, "pref_name": "3-(3-CHLOROPHENYL)-1-{5-[3-(3-CHLOROPHENYL)-2-PROPENOYL]-2,4-DIHYDROXYPHENYL}-2-PROPEN-1-ONE", "inchikey": "CEAHUKPDTGFYCQ-FIFLTTCUSA-N", "inchi": "InChI=1S/C24H16Cl2O4/c25-17-5-1-3-15(11-17)7-9-21(27)19-13-20(24(30)14-23(19)29)22(28)10-8-16-4-2-6-18(26)12-16/h1-14,29-30H/b9-7+,10-8+", "smiles": "Oc1cc(O)c(cc1C(=O)\\C=C\\c2cccc(Cl)c2)C(=O)\\C=C\\c3cccc(Cl)c3"}, {"compound_id": 3206469, "pref_name": "1-ISOAMYLOXY-1-ETHOXYPROPANE", "inchikey": "WMLCXIOXLJBRRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O2/c1-5-10(11-6-2)12-8-7-9(3)4/h9-10H,5-8H2,1-4H3", "smiles": "CCC(OCC)OCCC(C)C"}, {"compound_id": 3196086, "pref_name": "L-ALANYL(BENZYLOXYCARBONYL)-L-ALANINE", "inchikey": "NAGPRSKMAWUDOI-UWVGGRQHSA-N", "inchi": "InChI=1/C14H18N2O5/c1-9(15)12(17)16(10(2)13(18)19)14(20)21-8-11-6-4-3-5-7-11/h3-7,9-10H,8,15H2,1-2H3,(H,18,19)", "smiles": "O=C(OCC=1C=CC=CC1)N(C(=O)C(N)C)C(C(=O)O)C"}, {"compound_id": 3247634, "pref_name": "3,4-DICHLORODIBENZOFURAN", "inchikey": "HYQGGNWDPQZLGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O/c13-9-6-5-8-7-3-1-2-4-10(7)15-12(8)11(9)14/h1-6H", "smiles": "ClC1=CC=C2C3=CC=CC=C3OC2=C1Cl"}, {"compound_id": 2320301, "pref_name": "SULFIRAM", "inchikey": "CTPKSRZFJSJGML-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20N2S3/c1-5-11(6-2)9(13)15-10(14)12(7-3)8-4/h5-8H2,1-4H3", "smiles": "CCN(CC)C(=S)SC(=S)N(CC)CC"}, {"compound_id": 3256537, "pref_name": "METHYL 4-AMINO-3-METHYLBENZOATE", "inchikey": "ZHIPSMIKSRYZFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,10H2,1-2H3", "smiles": "COC(=O)c1ccc(N)c(C)c1"}, {"compound_id": 3244405, "pref_name": "1-BROMO-2-CHLORO-2-METHYLPROPANE", "inchikey": "IIVVWOUHWDRSBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8BrCl/c1-4(2,6)3-5/h3H2,1-2H3", "smiles": "CC(C)(Cl)CBr"}, {"compound_id": 2125442, "pref_name": "THEOPHYLLINE SODIUM GLYCINATE", "inchikey": "AIJQWRAOMFRHTQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H8N4O2.C2H5NO2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5);/q;;+1/p-1", "smiles": "Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)[O-].[Na+]"}, {"compound_id": 3443807, "pref_name": "5-(4-(BENZYLOXY)PHENYL)-3-(4-CHLOROPHENYL)-4,5-DIHYDROISOXAZOLE", "inchikey": "VBGJUHJPZFPSSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClNO2/c23-19-10-6-17(7-11-19)21-14-22(26-24-21)18-8-12-20(13-9-18)25-15-16-4-2-1-3-5-16/h1-13,22H,14-15H2", "smiles": "Clc1ccc(cc1)C2=NOC(C2)c3ccc(OCc4ccccc4)cc3"}, {"compound_id": 3203330, "pref_name": "BUTYL 16-METHYLHEPTADECANOATE", "inchikey": "BKEUNIPSDCRXQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-4-5-20-24-22(23)19-17-15-13-11-9-7-6-8-10-12-14-16-18-21(2)3/h21H,4-20H2,1-3H3", "smiles": "CCCCOC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3203426, "pref_name": "2-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL]METHYLAMINO]ETHANOL", "inchikey": "MPIGKGDPQRWZLU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H14Cl2N4O3/c1-20(6-7-22)11-4-2-10(3-5-11)18-19-15-13(16)8-12(21(23)24)9-14(15)17/h2-5,8-9,22H,6-7H2,1H3", "smiles": "O=[N+]([O-])C1=CC(Cl)=C(N=NC2=CC=C(C=C2)N(C)CCO)C(Cl)=C1"}, {"compound_id": 3431358, "pref_name": "N-HYDROXY-3-(4'-HYDROXYBIPHENYL-3-YL)ACRYLAMIDE ", "inchikey": "PEUKSPCAHSCJAC-RUDMXATFSA-N", "inchi": "InChI=1S/C15H13NO3/c17-14-7-5-12(6-8-14)13-3-1-2-11(10-13)4-9-15(18)16-19/h1-10,17,19H,(H,16,18)/b9-4+", "smiles": "ONC(=O)\\C=C\\c1cccc(c1)c2ccc(O)cc2"}, {"compound_id": 3451409, "pref_name": "2-[2-(2-FLUOROBIPHENYL-4-YL)PROPANOYL]-N-CYCLOHEXYL HYDRAZINECARBOTHIOAMIDE", "inchikey": "NQFQFQNLSOQZFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26FN3OS/c1-15(21(27)25-26-22(28)24-18-10-6-3-7-11-18)17-12-13-19(20(23)14-17)16-8-4-2-5-9-16/h2,4-5,8-9,12-15,18H,3,6-7,10-11H2,1H3,(H,25,27)(H2,24,26,28)", "smiles": "CC(C(=O)NNC(=S)NC1CCCCC1)c2ccc(c(F)c2)c3ccccc3"}, {"compound_id": 3196662, "pref_name": "NICOTELLINE", "inchikey": "OILSPHJMIPYURT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-11H", "smiles": "C1=CC(=CN=C1)C1=CC(=NC=C1)C1=CN=CC=C1"}, {"compound_id": 2123556, "pref_name": "CYCLOBENZAPRINE HYDROCHLORIDE", "inchikey": "VXEAYBOGHINOKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-14H,7,15H2,1-2H3;1H", "smiles": "CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl"}, {"compound_id": 3242733, "pref_name": "2-(3,3-DIMETHYLBICYCLO[2.2.1]HEPT-2-YL)TETRAHYDRO-4,6-DIMETHYL-2H-PYRAN, DIDEHYDRO DERIVATIVE", "inchikey": "ROVCYTFOTIPNGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-10-7-11(2)17-14(8-10)15-12-5-6-13(9-12)16(15,3)4/h8,11-15H,5-7,9H2,1-4H3", "smiles": "CC1CC(=CC(O1)C2C3CCC(C3)C2(C)C)C"}, {"compound_id": 3248755, "pref_name": "CYANOALANINE", "inchikey": "BXRLWGXPSRYJDZ-VKHMYHEASA-N", "inchi": "InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1", "smiles": "C(C#N)[C@@H](C(=O)O)N"}, {"compound_id": 3236220, "pref_name": "ACIVICIN", "inchikey": "QAWIHIJWNYOLBE-OKKQSCSOSA-N", "inchi": "InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1", "smiles": "N[C@@H]([C@@H]1CC(Cl)=NO1)C(O)=O"}, {"compound_id": 3459505, "pref_name": "N6,N6'-(6-(METHYLTHIO)-1,3,5-TRIAZINE-2,4-DIYL)BIS(2-METHYLQUINOLINE-4,6-DIAMINE)", "inchikey": "KCLZZQTXNVPFIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23N9S/c1-12-8-18(25)16-10-14(4-6-20(16)27-12)29-22-31-23(33-24(32-22)34-3)30-15-5-7-21-17(11-15)19(26)9-13(2)28-21/h4-11H,1-3H3,(H2,25,27)(H2,26,28)(H2,29,30,31,32,33)", "smiles": "CSc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc4ccc5nc(C)cc(N)c5c4)n1"}, {"compound_id": 3442602, "pref_name": "(R,S)-2-PHENYLBUTYL CARBAMATE", "inchikey": "HEJCTMDGVICQOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-2-9(8-14-11(12)13)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,12,13)", "smiles": "CCC(COC(=O)N)c1ccccc1"}, {"compound_id": 3256186, "pref_name": "1,2-ETHANEDIAMINE, N,N-DIETHYL-N'-METHYL-", "inchikey": "MKDYQLJYEBWUIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2/c1-4-9(5-2)7-6-8-3/h8H,4-7H2,1-3H3", "smiles": "CCN(CC)CCNC"}, {"compound_id": 3240694, "pref_name": "2-[4-(1,2-DIPHENYLVINYL)PHENOXY]ETHYL(DIETHYL)AMMONIUM CHLORIDE", "inchikey": "VPQKHXADDASFHZ-AURQPEIRSA-N", "inchi": "InChI=1/C26H29NO.ClH/c1-3-27(4-2)19-20-28-25-17-15-24(16-18-25)26(23-13-9-6-10-14-23)21-22-11-7-5-8-12-22;/h5-18,21H,3-4,19-20H2,1-2H3;1H", "smiles": "[Cl-].O(C1=CC=C(C=C1)C(=CC=2C=CC=CC2)C=3C=CC=CC3)CC[NH+](CC)CC"}, {"compound_id": 3238871, "pref_name": "2-METHYL-1,3-BENZENEDIOL", "inchikey": "ZTMADXFOCUXMJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3", "smiles": "Cc1c(O)cccc1O"}, {"compound_id": 3454228, "pref_name": "N-TERT-BUTYL-3,5-DIMETHYL-N'-PENTANOYLBENZOHYDRAZIDE", "inchikey": "HRNKDUXRCJCCAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28N2O2/c1-7-8-9-16(21)19-20(18(4,5)6)17(22)15-11-13(2)10-14(3)12-15/h10-12H,7-9H2,1-6H3,(H,19,21)", "smiles": "CCCCC(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C"}, {"compound_id": 3216952, "pref_name": "ETHYL 3-[[4-(METHYLAMINO)-3-NITROBENZOYL](PYRIDIN-2-YL)AMINO]PROPANOATE", "inchikey": "FYSFQBXGCDIVMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N4O5/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26/h4-8,10,12,19H,3,9,11H2,1-2H3", "smiles": "CCOC(=O)CCN(C(=O)c1ccc(NC)c(c1)[N+]([O-])=O)c1ccccn1"}, {"compound_id": 3444167, "pref_name": "4-(1H-IMIDAZOL-4-YL)-N-METHYLPIPERIDINE-1-CARBOTHIOAMIDE", "inchikey": "UBILUGYGNXUBSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N4S/c1-11-10(15)14-4-2-8(3-5-14)9-6-12-7-13-9/h6-8H,2-5H2,1H3,(H,11,15)(H,12,13)", "smiles": "CNC(=S)N1CCC(CC1)c2c[nH]cn2"}, {"compound_id": 3227243, "pref_name": "O-BROMOETHYLBENZENE", "inchikey": "HVRUGFJYCAFAAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Br/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3", "smiles": "CCc1ccccc1Br"}, {"compound_id": 3216908, "pref_name": "2,3-DIHYDROXYBIPHENYL", "inchikey": "YKOQAAJBYBTSBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H", "smiles": "OC1=CC=CC(=C1O)C1=CC=CC=C1"}, {"compound_id": 3218298, "pref_name": "ETHYL 4-[[4-(ETHOXYCARBONYL)PHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLATE", "inchikey": "FKFWUHISCWCMPI-UHFFFAOYSA-N", "inchi": "InChI=1/C21H20N4O5/c1-3-29-20(27)14-10-12-15(13-11-14)22-23-17-18(21(28)30-4-2)24-25(19(17)26)16-8-6-5-7-9-16/h5-13,17H,3-4H2,1-2H3", "smiles": "O=C(OCC)C1=CC=C(N=NC2C(=O)N(N=C2C(=O)OCC)C=3C=CC=CC3)C=C1"}, {"compound_id": 3248513, "pref_name": "7,7-DIMETHOXYHEPT-3-YNE", "inchikey": "ATHYNGWPIOFAMY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4,7-8H2,1-3H3", "smiles": "C(#CCCC(OC)OC)CC"}, {"compound_id": 3211143, "pref_name": "17\u00df-HYDROXY-17-METHYLANDROSTA-4,9(11)-DIEN-3-ONE", "inchikey": "BFMZZSBHQOCQFQ-HTDHLNIYSA-N", "inchi": "InChI=1/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,12,15,17,22H,4-6,8-11H2,1-3H3", "smiles": "O=C1C=C2CCC3C(=CCC4(C)C3CCC4(O)C)C2(C)CC1"}, {"compound_id": 3443797, "pref_name": "(S)-6-AMINO-2-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)HEXANOIC ACID", "inchikey": "LPJPBXGSBARHBF-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H19N3O3/c1-10-17-12-7-3-2-6-11(12)14(19)18(10)13(15(20)21)8-4-5-9-16/h2-3,6-7,13H,4-5,8-9,16H2,1H3,(H,20,21)/t13-/m0/s1", "smiles": "CC1=Nc2ccccc2C(=O)N1[C@@H](CCCCN)C(=O)O"}, {"compound_id": 3214616, "pref_name": "2-PROPENOIC ACID, 3-[4-(ACETYLOXY)PHENYL]-", "inchikey": "BYHBHNKBISXCEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+", "smiles": "CC(=O)Oc1ccc(/C=C/C(=O)O)cc1"}, {"compound_id": 3439950, "pref_name": "3-{5-[4-(4-ACETYL-PIPERAZIN-1-YL)-6-(QUINOLIN-8-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "PPXMXTVDHKVWRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H22N8O5S/c1-17(38)36-12-14-37(15-13-36)26-31-27(41-22-10-4-7-18-8-5-11-30-23(18)22)33-28(32-26)43-29-35-34-24(42-29)20-16-19-6-2-3-9-21(19)40-25(20)39/h2-11,16H,12-15H2,1H3", "smiles": "CC(=O)N1CCN(CC1)c2nc(Oc3cccc4cccnc34)nc(Sc5oc(nn5)C6=Cc7ccccc7OC6=O)n2"}, {"compound_id": 3436568, "pref_name": "ETHYL N-[3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPEN-1-YL]-L-VALINATE", "inchikey": "VVKZWDRXVAHWGP-DYLHUKMJSA-N", "inchi": "InChI=1S/C17H23NO5/c1-5-23-17(21)16(11(2)3)18-15(20)9-7-12-6-8-13(19)14(10-12)22-4/h6-11,16,19H,5H2,1-4H3,(H,18,20)/b9-7+/t16-/m0/s1", "smiles": "CCOC(=O)[C@@H](NC(=O)\\C=C\\c1ccc(O)c(OC)c1)C(C)C"}, {"compound_id": 3251289, "pref_name": "(R-(R*,R*))-3-(3-CYCLOHEXYL-3-HYDROXYPROPYL)-2,5-DIOXO-IMIDAZOLIDINE-4-HEPTANOIC ACID", "inchikey": "ZIDQIOZJEJFMOH-HZPDHXFCSA-N", "inchi": "InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16-/m1/s1", "smiles": "O[C@H](CCN1[C@H](CCCCCCC(O)=O)C(=O)NC1=O)C1CCCCC1"}, {"compound_id": 3241529, "pref_name": "[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-(UNDECYLOXY)-", "inchikey": "BWRJKFPLVHZYLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31NO/c1-2-3-4-5-6-7-8-9-10-19-26-24-17-15-23(16-18-24)22-13-11-21(20-25)12-14-22/h11-18H,2-10,19H2,1H3", "smiles": "CCCCCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N"}, {"compound_id": 3236142, "pref_name": "(S)-2,3',8',8'A-TETRAHYDRO-6'-HYDROXY-5'-METHOXY-1'-METHYLSPIRO[CYCLOHEXA-2,5-DIENE-1,7'(1'H)-CYCLOPENT[IJ]ISOQUINOLIN]-4-ONE", "inchikey": "PNJUPRNTSWJWAX-ZDUSSCGKSA-N", "inchi": "InChI=1/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3", "smiles": "O=C1C=CC2(C=C1)C=3C(O)=C(OC)C=C4C3C(N(C)CC4)C2"}, {"compound_id": 3443929, "pref_name": "2-CYANO-1-METHYL-3-(2-(PYRIDIN-2-YLMETHYLTHIO)ETHYL)GUANIDINE", "inchikey": "RZDDZZRJDOZCNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N5S/c1-13-11(16-9-12)15-6-7-17-8-10-4-2-3-5-14-10/h2-5H,6-8H2,1H3,(H2,13,15,16)", "smiles": "CN\\C(=N/C#N)\\NCCSCc1ccccn1"}, {"compound_id": 3449809, "pref_name": "(S)-1-(2-FLUORO-3-(TRIFLUOROMETHYL)PHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "BCMTZXRFQWYRSE-JTQLQIEISA-N", "inchi": "InChI=1S/C16H14F4N2O/c1-10(11-6-3-2-4-7-11)21-15(23)22-13-9-5-8-12(14(13)17)16(18,19)20/h2-10H,1H3,(H2,21,22,23)/t10-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1cccc(c1F)C(F)(F)F)c2ccccc2"}, {"compound_id": 3253467, "pref_name": "NONANOIC ACID, 2-ETHYLHEXYL ESTER", "inchikey": "CCFWAONPPYWNDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H34O2/c1-4-7-9-10-11-12-14-17(18)19-15-16(6-3)13-8-5-2/h16H,4-15H2,1-3H3", "smiles": "CCCCCCCCC(=O)OCC(CC)CCCC"}, {"compound_id": 2321381, "pref_name": "PANCURONIUM", "inchikey": "GVEAYVLWDAFXET-XGHATYIMSA-N", "inchi": "InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1"}, {"compound_id": 3200535, "pref_name": "1,3-BENZENEDICARBOPEROXOIC ACID", "inchikey": "KXEMXOYVVPLGSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O6/c9-7(13-11)5-2-1-3-6(4-5)8(10)14-12/h1-4,11-12H", "smiles": "OOC(=O)c1cc(ccc1)C(=O)OO"}, {"compound_id": 3206057, "pref_name": "3-METHYL-2-CYCLOPENTEN-1-ONE", "inchikey": "CHCCBPDEADMNCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3", "smiles": "CC1=CC(=O)CC1"}, {"compound_id": 3233973, "pref_name": "N-[2-(2-HEPTADECYL-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)ETHYL]STEARAMIDE", "inchikey": "GPCJRELNZBJORK-UHFFFAOYSA-N", "inchi": "InChI=1/C40H79N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-41-35-37-43(39)38-36-42-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,42,44)", "smiles": "O=C(NCCN1C(=NCC1)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3452521, "pref_name": "4-(4-(1H-IMIDAZOL-1-YL)PHENYL)-6-(4-METHOXYPHENYL)-PYRIMIDIN-2-AMINE ", "inchikey": "ZBTPLBYWNVMISC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17N5O/c1-26-17-8-4-15(5-9-17)19-12-18(23-20(21)24-19)14-2-6-16(7-3-14)25-11-10-22-13-25/h2-13H,1H3,(H2,21,23,24)", "smiles": "COc1ccc(cc1)c2cc(nc(N)n2)c3ccc(cc3)n4ccnc4"}, {"compound_id": 3223588, "pref_name": "WIN 55,212-2", "inchikey": "HQVHOQAKMCMIIM-HXUWFJFHSA-N", "inchi": "InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1", "smiles": "C1=C(C(=O)C2=CC=CC3=C2C=CC=C3)C2=CC=CC3=C2N1[C@H](CN1CCOCC1)CO3"}, {"compound_id": 3218050, "pref_name": "N-ACETYL SULFAMETHOXAZOLE", "inchikey": "GXPIUNZCALHVBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)", "smiles": "c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O"}, {"compound_id": 3197909, "pref_name": "2,4-DIBROMOBIPHENYL", "inchikey": "BWVLLEHUUJBZMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br2/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H", "smiles": "BrC1=CC=C(C(Br)=C1)C1=CC=CC=C1;Brc1ccc(c(Br)c1)c2ccccc2"}, {"compound_id": 3435605, "pref_name": "(E)-METHYL 2-(2-((1,4-DIMETHYL-3-(4-(2,2,2-TRIFLUOROETHOXY)PHENYL)-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "MPQRCTGXPTXTEN-XHLNEMQHSA-N", "inchi": "InChI=1S/C24H24F3N3O5/c1-15-20(16-9-11-18(12-10-16)35-14-24(25,26)27)28-30(2)22(15)34-13-17-7-5-6-8-19(17)21(29-33-4)23(31)32-3/h5-12H,13-14H2,1-4H3/b29-21+", "smiles": "CO\\N=C(\\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(OCC(F)(F)F)cc3"}, {"compound_id": 2123236, "pref_name": "BROMOCRIPTINE MESYLATE", "inchikey": "NOJMTMIRQRDZMT-GSPXQYRGSA-N", "inchi": "InChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1", "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O"}, {"compound_id": 3232766, "pref_name": "1,2-CYCLOHEXANEDIAMINE, (1R,2R)-REL-", "inchikey": "SSJXIUAHEKJCMH-PHDIDXHHSA-N", "inchi": "InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1", "smiles": "N[C@@H]1CCCC[C@H]1N;[Pt+4].[O-]C(=O)C([O-])=O.[H][C@@]1([NH-])CCCC[C@@]1([H])[NH-];[Cl-].[Cl-].[Cl-].[Cl-].[Pt+4].N[C@@H]1CCCC[C@H]1N;[Cl-].[Cl-].[Cl-].[Cl-].[Pt].N[C@@H]1CCCC[C@H]1N.[H+].[H+].[H+].[H+]"}, {"compound_id": 2318682, "pref_name": "RIVIPANSEL SODIUM", "inchikey": "QQDCIMVGFXSAJH-DJFGCAFRSA-J", "inchi": "InChI=1S/C58H74N6O31S3.4Na/c1-27-45(69)47(71)48(72)56(90-27)95-49-35(62-53(74)36-23-41(66)64-58(78)63-36)19-31(20-37(49)92-57-51(94-55(77)29-10-6-3-7-11-29)50(46(70)39(24-65)93-57)91-38(54(75)76)16-28-8-4-2-5-9-28)52(73)60-13-12-59-42(67)25-88-14-15-89-26-43(68)61-34-21-32(96(79,80)81)17-30-18-33(97(82,83)84)22-40(44(30)34)98(85,86)87;;;;/h3,6-7,10-11,17-18,21-23,27-28,31,35,37-39,45-51,56-57,65,69-72H,2,4-5,8-9,12-16,19-20,24-26H2,1H3,(H,59,67)(H,60,73)(H,61,68)(H,62,74)(H,75,76)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H2,63,64,66,78);;;;/q;4*+1/p-4/t27-,31+,35-,37+,38-,39+,45+,46-,47+,48-,49+,50-,51+,56-,57+;;;;/m0..../s1", "smiles": "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@@H](C(=O)NCCNC(=O)COCCOCC(=O)Nc3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)C[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+]"}, {"compound_id": 3259796, "pref_name": "DISODIUM 6-AMINO-5-[(5-CHLORO-4-METHYL-2-SULPHONATOPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "MICMRWLWPBHDOA-UHFFFAOYSA-L", "inchi": "InChI=1/C17H14ClN3O7S2.2Na/c1-8-4-15(30(26,27)28)13(7-11(8)18)20-21-17-12(19)3-2-9-5-10(29(23,24)25)6-14(22)16(9)17;;/h2-7,22H,19H2,1H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC3=CC(Cl)=C(C=C3S(=O)(=O)[O-])C)=C1"}, {"compound_id": 3225881, "pref_name": "DIMETHYLDIPROPYLENETRIAMINE", "inchikey": "OMKZWUPRGQMQJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H21N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-9H2,1-2H3", "smiles": "CN(C)CCCNCCCN"}, {"compound_id": 3227661, "pref_name": "3-(PERFLUOROOCTYL)-1,2-PROPENOXIDE", "inchikey": "HMXSIEIEXLGIET-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H5F17O/c12-4(13,1-3-2-29-3)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3H,1-2H2", "smiles": "C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1CO1"}, {"compound_id": 2125489, "pref_name": "TOLVAPTAN", "inchikey": "GYHCTFXIZSNGJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)", "smiles": "Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1"}, {"compound_id": 3456700, "pref_name": "1,1,1-TRIFLUORO-4-PHENYLBUT-3-YN-2-ONE", "inchikey": "LISOVATZGSPQOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5F3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-5H", "smiles": "FC(F)(F)C(=O)C#Cc1ccccc1"}, {"compound_id": 3445818, "pref_name": "N-CHLOROACETYL-3-METHYL-2,6-DIPHENYLPIPERIDIN-4-ONE", "inchikey": "WPSDPHFTZGWJHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClNO2/c1-14-18(23)12-17(15-8-4-2-5-9-15)22(19(24)13-21)20(14)16-10-6-3-7-11-16/h2-11,14,17,20H,12-13H2,1H3", "smiles": "CC1C(N(C(CC1=O)c2ccccc2)C(=O)CCl)c3ccccc3"}, {"compound_id": 3258472, "pref_name": "(E)-HEPT-3-ENE", "inchikey": "WZHKDGJSXCTSCK-FNORWQNLSA-N", "inchi": "InChI=1/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3", "smiles": "CCCC=CCC"}, {"compound_id": 3240236, "pref_name": "N,N-DIMETHYL-2-(STEAROYLOXY)ETHANAMINIUM FORMATE", "inchikey": "KAPMATBNQZNNQU-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC[NH+](C)C.C(=O)[O-]"}, {"compound_id": 3430697, "pref_name": "3-(2-(METHOXYIMINO)-2-(4-METHOXYPHENYL)ETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "FKLDEUPQDDYBPY-QLYXXIJNSA-N", "inchi": "InChI=1S/C25H21NO5/c1-28-19-14-12-17(13-15-19)21(26-29-2)16-30-25-23(27)20-10-6-7-11-22(20)31-24(25)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3/b26-21-", "smiles": "CO\\N=C(\\COC1=C(Oc2ccccc2C1=O)c3ccccc3)/c4ccc(OC)cc4"}, {"compound_id": 3242115, "pref_name": "N-[(2-FLUOROPHENYL)METHYL]-2-(4-IODO-2,5-DIMETHOXYPHENYL)ETHAN-1-AMINE", "inchikey": "LPBKNBHMWRBPHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19FINO2/c1-21-16-10-15(19)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-14(13)18/h3-6,9-10,20H,7-8,11H2,1-2H3", "smiles": "COC1=CC(=C(C=C1CCNCC2=CC=CC=C2F)OC)I"}, {"compound_id": 3202828, "pref_name": "2H-BENZIMIDAZOL-2-ONE, 1,3-DIHYDRO-5-NITRO-", "inchikey": "DLJZIPVEVJOKHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O3/c11-7-8-5-2-1-4(10(12)13)3-6(5)9-7/h1-3H,(H2,8,9,11)", "smiles": "[O-][N+](=O)c1ccc2[nH]c(=O)[nH]c2c1"}, {"compound_id": 3453156, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-6-METHYL(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-CHLOROPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "MXQXNRAKJFEGHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30Cl2N4O3/c1-5-39-29(38)26-24(20-13-17-12-16(2)6-11-21(17)34-27(20)32)25-22(14-30(3,4)15-23(25)37)36(28(26)33)35-19-9-7-18(31)8-10-19/h6-13,24,35H,5,14-15,33H2,1-4H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(Cl)cc2)C3=C(C1c4cc5cc(C)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3441662, "pref_name": "S-9-(1,3-DIOXOISOINDOLIN-2-YL)NONYL O,O-DIETHYL PHOSPHOROTHIOATE", "inchikey": "FFTQHUXIDSNTFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32NO5PS/c1-3-26-28(25,27-4-2)29-17-13-9-7-5-6-8-12-16-22-20(23)18-14-10-11-15-19(18)21(22)24/h10-11,14-15H,3-9,12-13,16-17H2,1-2H3", "smiles": "CCOP(=O)(OCC)SCCCCCCCCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3197016, "pref_name": "NUFENOXOLE", "inchikey": "CVOCKGAVXLCEGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29N3O/c1-19-26-27-24(29-19)25(21-8-4-2-5-9-21,22-10-6-3-7-11-22)16-17-28-18-20-12-14-23(28)15-13-20/h2-11,20,23H,12-18H2,1H3", "smiles": "Cc1oc(nn1)C(CCN2CC3CCC2CC3)(c4ccccc4)c5ccccc5"}, {"compound_id": 3225087, "pref_name": "6-ISONONYL-1,1,3,3-TETRAMETHYLINDAN-5-OL", "inchikey": "VWIHTAGQRGHQPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H36O/c1-16(2)11-9-7-8-10-12-17-13-18-19(14-20(17)23)22(5,6)15-21(18,3)4/h13-14,16,23H,7-12,15H2,1-6H3", "smiles": "CC(C)CCCCCCc1cc2c(cc1O)C(C)(C)CC2(C)C"}, {"compound_id": 3429498, "pref_name": "(S)-2-(5-(3-(2-ACETAMIDO-4-(1H-1,2,3-TRIAZOL-1-YL)PHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID ", "inchikey": "YYSCULLHLGWVSS-SFHVURJKSA-N", "inchi": "InChI=1S/C24H26N4O5/c1-16(29)26-22-15-19(28-10-9-25-27-28)5-8-23(22)33-12-2-11-32-20-6-7-21-17(13-20)3-4-18(21)14-24(30)31/h5-10,13,15,18H,2-4,11-12,14H2,1H3,(H,26,29)(H,30,31)/t18-/m0/s1", "smiles": "CC(=O)Nc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)n4ccnn4"}, {"compound_id": 3246480, "pref_name": "(4-METHOXYPHENYL)METHANOL", "inchikey": "MSHFRERJPWKJFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3", "smiles": "COc1ccc(CO)cc1"}, {"compound_id": 3231274, "pref_name": "LENACIL", "inchikey": "ZTMKADLOSYKWCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)", "smiles": "O=C1C3=C(/NC(=O)N1C2CCCCC2)CCC3"}, {"compound_id": 3261350, "pref_name": "ISOOCTYL EPOXYOCTADECANOATE", "inchikey": "ABXXXZLVKKIAGK-UHFFFAOYSA-N", "inchi": "InChI=1/C26H50O3/c1-4-5-6-7-9-14-19-24-25(29-24)20-15-10-8-11-16-21-26(27)28-22-17-12-13-18-23(2)3/h23-25H,4-22H2,1-3H3", "smiles": "O=C(OCCCCCC(C)C)CCCCCCCC1OC1CCCCCCCC"}, {"compound_id": 3224769, "pref_name": "4-CHLORO-4'-METHOXYBENZOPHENONE", "inchikey": "JJVJYPSXZCEIEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO2/c1-17-13-8-4-11(5-9-13)14(16)10-2-6-12(15)7-3-10/h2-9H,1H3", "smiles": "COc1ccc(cc1)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3211658, "pref_name": "N-[2-[BIS(3-AMINO-3-OXOPROPYL)AMINO]ETHYL]-N-[2-(STEAROYLAMINO)ETHYL]STEARAMIDE MONOACETATE", "inchikey": "BEGABRDNXCRDEU-UHFFFAOYSA-N", "inchi": "InChI=1/C46H91N5O4.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(54)49-37-40-51(42-41-50(38-35-43(47)52)39-36-44(48)53)46(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h3-42H2,1-2H3,(H2,47,52)(H2,48,53)(H,49,54);1H3,(H,3,4)", "smiles": "O=C(O)C.O=C(N)CCN(CCC(=O)N)CCN(C(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3449451, "pref_name": "3,4-DI-(2-FLUOROPHENYL)FUROXAN", "inchikey": "RBZYZBFNRUHGCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8F2N2O2/c15-11-7-3-1-5-9(11)13-14(18(19)20-17-13)10-6-2-4-8-12(10)16/h1-8H", "smiles": "[O-][n+]1onc(c2ccccc2F)c1c3ccccc3F"}, {"compound_id": 3246174, "pref_name": "ACACETIN", "inchikey": "DANYIYRPLHHOCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3", "smiles": "COc1ccc(cc1)c1cc(=O)c2c(o1)cc(O)cc2O"}, {"compound_id": 3222881, "pref_name": "3-ISOBUTOXYCYCLOHEX-2-EN-1-ONE", "inchikey": "FKJAZODXPHIGOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-8(2)7-12-10-5-3-4-9(11)6-10/h6,8H,3-5,7H2,1-2H3", "smiles": "CC(C)COC1=CC(=O)CCC1"}, {"compound_id": 3443454, "pref_name": "N-{3-[2-{3-OXO-4-[(3-PHENYLPROPYL)THIO]BUTYL}-4-(2-PHENYLETHYL)-L,3-THIAZOL-5-YL]PROPYL}ACETAMIDE", "inchikey": "HSEWEYXNVDMWQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H36N2O2S2/c1-23(32)30-20-8-15-28-27(18-16-25-12-6-3-7-13-25)31-29(35-28)19-17-26(33)22-34-21-9-14-24-10-4-2-5-11-24/h2-7,10-13H,8-9,14-22H2,1H3,(H,30,32)", "smiles": "CC(=O)NCCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc3ccccc3"}, {"compound_id": 2123885, "pref_name": "ESTRADIOL ACETATE", "inchikey": "FHXBMXJMKMWVRG-SLHNCBLASA-N", "inchi": "InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1", "smiles": "CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12"}, {"compound_id": 3430712, "pref_name": "7-(4-(3-(2,6-DIFLUOROPHENYL)-5-METHYLISOXAZOLE-4-CARBONYL)PIPERAZIN-1-YL)-1-(4-FLUOROPHENYL)-6-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "UBPWIAGZGAZLMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H22F3N5O7/c1-16-26(28(35-46-16)27-21(33)3-2-4-22(27)34)30(41)37-11-9-36(10-12-37)24-14-23-19(13-25(24)39(44)45)29(40)20(31(42)43)15-38(23)18-7-5-17(32)6-8-18/h2-8,13-15H,9-12H2,1H3,(H,42,43)", "smiles": "Cc1onc(c1C(=O)N2CCN(CC2)c3cc4N(C=C(C(=O)O)C(=O)c4cc3[N+](=O)[O-])c5ccc(F)cc5)c6c(F)cccc6F"}, {"compound_id": 3194999, "pref_name": "2-CHLORO-4-FLUOROBENZOIC ACID", "inchikey": "GRPWQLDSGNZEQE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4ClFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)", "smiles": "O=C(O)C1=CC=C(F)C=C1Cl"}, {"compound_id": 3452862, "pref_name": "3-AMINO-N'-[2-CHLORO-10-OXO-9,10-DIHYDROANTHRACENE-9-YLIDENE]BENZOHYDRAZIDE", "inchikey": "JKQVGXSXQYCQTC-CLCOLTQESA-N", "inchi": "InChI=1S/C21H16ClN3O2/c22-13-8-9-17-18(11-13)19(15-6-1-2-7-16(15)20(17)26)24-25-21(27)12-4-3-5-14(23)10-12/h1-11,15-16H,23H2,(H,25,27)/b24-19-", "smiles": "Nc1cccc(c1)C(=O)N\\N=C/2\\C3C=CC=CC3C(=O)c4ccc(Cl)cc24"}, {"compound_id": 3453014, "pref_name": "(R/S)1-[4-(4-BROMOPHENYL)PHTHALAZIN-1-YLTHIO]-3-[4-(4-METHOXYPHENYL)PIPERAZIN-1-YL]PROPAN-2-OL", "inchikey": "RCWOHQRNVKXGTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29BrN4O2S/c1-35-24-12-10-22(11-13-24)33-16-14-32(15-17-33)18-23(34)19-36-28-26-5-3-2-4-25(26)27(30-31-28)20-6-8-21(29)9-7-20/h2-13,23,34H,14-19H2,1H3", "smiles": "COc1ccc(cc1)N2CCN(CC(O)CSc3nnc(c4ccc(Br)cc4)c5ccccc35)CC2"}, {"compound_id": 3444377, "pref_name": "1-(2-METHYL-5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-3(2H)YL)ETHANONE", "inchikey": "CXYLHKYADOJKRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11N3O2/c1-7(14)13-8(2)15-10(12-13)9-4-3-5-11-6-9/h3-6,8H,1-2H3", "smiles": "CC1OC(=NN1C(=O)C)c2cccnc2"}, {"compound_id": 3206718, "pref_name": "ASIATICOSIDE", "inchikey": "WYQVAPGDARQUBT-FGWHUCSPSA-N", "inchi": "InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1", "smiles": "CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O"}, {"compound_id": 3455678, "pref_name": "3-AMINO-N-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)-3-(HYDROXYIMINO)-2-(METHOXYIMINO)PROPANAMIDE", "inchikey": "BWQOVQQUGSSDDF-MKMNVTDBSA-N", "inchi": "InChI=1S/C9H15N5O4/c1-9(2)4-5(13-18-9)11-8(15)6(14-17-3)7(10)12-16/h16H,4H2,1-3H3,(H2,10,12)(H,11,13,15)/b14-6+", "smiles": "CO\\N=C(/C(=N/O)/N)\\C(=O)NC1=NOC(C)(C)C1"}, {"compound_id": 3196046, "pref_name": "DICHLOROACETATE", "inchikey": "JXTHNDFMNIQAHM-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1", "smiles": "[O-]C(=O)C(Cl)Cl"}, {"compound_id": 3217916, "pref_name": "BENZENETHIOL, 3,4-DIMETHYL-", "inchikey": "IDKCKPBAFOIONK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3", "smiles": "Cc1c(C)cc([S-])cc1"}, {"compound_id": 3231158, "pref_name": "4-BROMO-2-METHYL-6-NITROANILINE", "inchikey": "ZXFVKFUXKFPUQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3", "smiles": "Cc1cc(Br)cc(c1N)[N+]([O-])=O"}, {"compound_id": 3201615, "pref_name": "A-CYCLOPROPYL-4-FLUOROBENZYL ALCOHOL", "inchikey": "MJODBWDKPXYVMF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11FO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7,10,12H,1-2H2", "smiles": "FC1=CC=C(C=C1)C(O)C2CC2"}, {"compound_id": 3253973, "pref_name": "(E)-HEXADEC-11-EN-1-OL", "inchikey": "RHVMNRHQWXIJIS-AATRIKPKSA-N", "inchi": "InChI=1/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3", "smiles": "CCCCC=CCCCCCCCCCCO"}, {"compound_id": 3257745, "pref_name": "METHANONE, (2-METHYLPHENYL)PHENYL-", "inchikey": "CKGKXGQVRVAKEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10H,1H3", "smiles": "Cc1c(cccc1)C(=O)c1ccccc1"}, {"compound_id": 3122833, "pref_name": "SPERMIDINE", "inchikey": "ATHGHQPFGPMSJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2", "smiles": "NCCCCNCCCN"}, {"compound_id": 2318666, "pref_name": "AM-211", "inchikey": "OPXIRFWNLBDKQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34)", "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1ccccc1"}, {"compound_id": 3255886, "pref_name": "ETHYL DIPHENYLCARBAMATE", "inchikey": "HKTSLDUAGCAISP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15NO2/c1-2-18-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3", "smiles": "CCOC(=O)N(c1ccccc1)c1ccccc1"}, {"compound_id": 3234876, "pref_name": "SQUALANE", "inchikey": "PRAKJMSDJKAYCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3", "smiles": "CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C"}, {"compound_id": 3257257, "pref_name": "1-(4-AMINOPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-AMINE DIHYDROCHLORIDE", "inchikey": "WJQBNIDQVKPEGS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12N4.2ClH/c10-7-1-3-8(4-2-7)13-6-5-9(11)12-13;;/h1-4H,5-6,10H2,(H2,11,12);2*1H", "smiles": "Cl.Cl.N1=C(N)CCN1C2=CC=C(N)C=C2"}, {"compound_id": 2128072, "pref_name": "RIVOGLITAZONE", "inchikey": "XMSXOLDPMGMWTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O4S/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25)", "smiles": "COc1ccc2nc(COc3ccc(CC4SC(=O)NC4=O)cc3)n(C)c2c1"}, {"compound_id": 3458580, "pref_name": "6-(3,5-DIMETHYLPHENYLTHIO)-5-ETHYL-1-(2-HYDROXYETHOXY)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE", "inchikey": "QVCHSFSHWNVQCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2O3S2/c1-4-13-14(20)17-16(22)18(21-6-5-19)15(13)23-12-8-10(2)7-11(3)9-12/h7-9,19H,4-6H2,1-3H3,(H,17,20,22)", "smiles": "CCC1=C(Sc2cc(C)cc(C)c2)N(OCCO)C(=S)NC1=O"}, {"compound_id": 3208082, "pref_name": "OXAZOLIDINE, 3-ETHYL-2-METHYL-2-(3-METHYLBUTYL)-", "inchikey": "LIKGLDATLCWEDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23NO/c1-5-12-8-9-13-11(12,4)7-6-10(2)3/h10H,5-9H2,1-4H3", "smiles": "CCN1CCOC1(C)CCC(C)C"}, {"compound_id": 3257566, "pref_name": "CICLOTROPIUM BROMIDE", "inchikey": "WNMNMBROVJBYLM-HFHNFRFOSA-N", "inchi": "InChI=1S/C24H36NO2/c1-17(2)25(3)20-13-14-21(25)16-22(15-20)27-24(26)23(19-11-7-8-12-19)18-9-5-4-6-10-18/h4-6,9-10,17,19-23H,7-8,11-16H2,1-3H3/q+1/t20-,21-,22-,23?,25?/m1/s1", "smiles": "[Br-].CC(C)[N+]1(C)[C@@H]2CC[C@@H]1C[C@H](C2)OC(=O)C(C3CCCC3)c4ccccc4"}, {"compound_id": 2124068, "pref_name": "GABAPENTIN", "inchikey": "UGJMXCAKCUNAIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)", "smiles": "NCC1(CC(=O)O)CCCCC1"}, {"compound_id": 3245853, "pref_name": "N-(2-AMINOETHYL)-N,N',N'-TRIOCTYLETHYLENEDIAMINE", "inchikey": "QWHFTNGGASLTIP-UHFFFAOYSA-N", "inchi": "InChI=1/C28H61N3/c1-4-7-10-13-16-19-23-30(24-20-17-14-11-8-5-2)27-28-31(26-22-29)25-21-18-15-12-9-6-3/h4-29H2,1-3H3", "smiles": "NCCN(CCN(CCCCCCCC)CCCCCCCC)CCCCCCCC"}, {"compound_id": 3195613, "pref_name": "FORMAMIDE, N-BUTYL-N-METHYL", "inchikey": "MCZIJQYYIXXDDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NO/c1-3-4-5-7(2)6-8/h6H,3-5H2,1-2H3", "smiles": "CCCCN(C)C=O"}, {"compound_id": 3447234, "pref_name": "(+/-)-1-ETHYL-1-METHYL-2-NITRO-3-(TETRAHYDRO-3-FURYLMETHYL)GUANIDINE", "inchikey": "XPUHCZAKPYUJFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N4O3/c1-3-12(2)9(11-13(14)15)10-6-8-4-5-16-7-8/h8H,3-7H2,1-2H3,(H,10,11)", "smiles": "CCN(C)\\C(=N/[N+](=O)[O-])\\NCC1CCOC1"}, {"compound_id": 3221093, "pref_name": "BUTANAMIDE, N,N'-1,2-ETHANEDIYLBIS[3-OXO-", "inchikey": "KLZDEEDOBAPARF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2O4/c1-7(13)5-9(15)11-3-4-12-10(16)6-8(2)14/h3-6H2,1-2H3,(H,11,15)(H,12,16)", "smiles": "CC(=O)CC(=O)NCCNC(=O)CC(=O)C"}, {"compound_id": 3253958, "pref_name": "AMINOMETHYLPHOSPHONIC ACID (AMPA)", "inchikey": "MGRVRXRGTBOSHW-UHFFFAOYSA-N", "inchi": "InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)", "smiles": "NCP(O)(O)=O"}, {"compound_id": 3458585, "pref_name": "4-[6-(4-BROMOPHENYL)-3-PHENYL-4-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "ZRKLTFXGKOJIAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16BrF3N4O2S/c26-17-8-6-15(7-9-17)21-14-20(25(27,28)29)22-23(16-4-2-1-3-5-16)32-33(24(22)31-21)18-10-12-19(13-11-18)36(30,34)35/h1-14H,(H2,30,34,35)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccccc3)c4c(cc(nc24)c5ccc(Br)cc5)C(F)(F)F"}, {"compound_id": 3205712, "pref_name": "6-ACETAMIDOPYRIDINE-2-CARBOXYLIC ACID", "inchikey": "LOMWKYHCHCZVCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O3/c1-5(11)9-7-4-2-3-6(10-7)8(12)13/h2-4H,1H3,(H,12,13)(H,9,10,11)", "smiles": "CC(=O)Nc1cccc(n1)C(O)=O"}, {"compound_id": 3199208, "pref_name": "HEXYL ISOBUTYRATE", "inchikey": "CYHBDKTZDLSRMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3", "smiles": "CCCCCCOC(=O)C(C)C"}, {"compound_id": 3448415, "pref_name": "ETHYL N-DIPHENYLPHOSPHOROTHIOYL-P,P-DIPHENYLPHOSPHINIMIDOTHIOATE", "inchikey": "JAYPJHGEFCDVES-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25NP2S2/c1-2-31-29(25-19-11-5-12-20-25,26-21-13-6-14-22-26)27-28(30,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22H,2H2,1H3", "smiles": "CCSP(=NP(=S)(c1ccccc1)c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3219574, "pref_name": "N-(1-METHYLPROPYL)-N'-PHENYLBENZENE-1,2-DIAMINE", "inchikey": "OWHWHWGFYMLSTN-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20N2/c1-3-13(2)17-15-11-7-8-12-16(15)18-14-9-5-4-6-10-14/h4-13,17-18H,3H2,1-2H3", "smiles": "C=1C=CC(=CC1)NC=2C=CC=CC2NC(C)CC"}, {"compound_id": 3220097, "pref_name": "2,2',2'',4,4'-PENTAMETHOXYTRITYL ALCOHOL", "inchikey": "GEPSNGQKRLULHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26O6/c1-26-16-10-12-19(22(14-16)29-4)24(25,18-8-6-7-9-21(18)28-3)20-13-11-17(27-2)15-23(20)30-5/h6-15,25H,1-5H3", "smiles": "COc1ccc(c(OC)c1)C(O)(c1ccc(OC)cc1OC)c1c(OC)cccc1"}, {"compound_id": 3255227, "pref_name": "4,7-DIPHENYL-1,10-PHENANTHROLINESULPHONIC ACID", "inchikey": "MTTXOJBNIMHBIN-UHFFFAOYSA-N", "inchi": "InChI=1/C24H16N2O3S/c27-30(28,29)22-15-21(17-9-5-2-6-10-17)20-12-11-19-18(16-7-3-1-4-8-16)13-14-25-23(19)24(20)26-22/h1-15H,(H,27,28,29)", "smiles": "O=S(=O)(O)C1=NC=2C3=NC=CC(C=4C=CC=CC4)=C3C=CC2C(=C1)C=5C=CC=CC5"}, {"compound_id": 3426879, "pref_name": "REL-ORMELOXIFENE", "inchikey": "XZEUAXYWNKYKPL-URLMMPGGSA-N", "inchi": "InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m0/s1", "smiles": "COc1ccc2[C@@H]([C@@H](c3ccccc3)C(C)(C)Oc2c1)c4ccc(OCCN5CCCC5)cc4"}, {"compound_id": 3213036, "pref_name": "1-[4-(2-CHLOROPHENYL)-1-PIPERAZINYL]ETHANONE", "inchikey": "LBSHKCUTMCYUOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15ClN2O/c1-10(16)14-6-8-15(9-7-14)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3", "smiles": "CC(=O)N1CCN(CC1)c1ccccc1Cl"}, {"compound_id": 3208405, "pref_name": "CARBAMIC ACID, N,N-DIMETHYL-, 1-ETHENYL-1,5-DIMETHYL-4-HEXEN-1-YL ESTER", "inchikey": "YIGYAWHTWIGTAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23NO2/c1-7-13(4,10-8-9-11(2)3)16-12(15)14(5)6/h7,9H,1,8,10H2,2-6H3/t13-/m0/s1", "smiles": "CC(=CCCC(C)(C=C)OC(=O)N(C)C)C"}, {"compound_id": 2127252, "pref_name": "LUCANTHONE", "inchikey": "FBQPGGIHOFZRGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3", "smiles": "CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12"}, {"compound_id": 3448891, "pref_name": "OROBANCHOL", "inchikey": "CDBBMEYPRMUMTR-RZXXLYMMSA-N", "inchi": "InChI=1S/C19H22O6/c1-9-7-12(24-17(9)21)23-8-11-13-15(20)10-5-4-6-19(2,3)14(10)16(13)25-18(11)22/h7-8,12-13,15-16,20H,4-6H2,1-3H3/b11-8+/t12-,13+,15-,16+/m1/s1", "smiles": "CC1=C[C@H](O\\C=C\\2/[C@H]3[C@H](O)C4=C([C@H]3OC2=O)C(C)(C)CCC4)OC1=O"}, {"compound_id": 3454104, "pref_name": "ETHYL 2-(DIMETHYLAMINO)-2-(TOSYLIMINO)ACETATE", "inchikey": "KRYOHFKNEHWDIO-OWBHPGMISA-N", "inchi": "InChI=1S/C13H18N2O4S/c1-5-19-13(16)12(15(3)4)14-20(17,18)11-8-6-10(2)7-9-11/h6-9H,5H2,1-4H3/b14-12-", "smiles": "CCOC(=O)\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(C)C"}, {"compound_id": 3240977, "pref_name": "METHYL 2,5-DIHYDRO-2,5-DIMETHOXYFURAN-2-CARBOXYLATE", "inchikey": "GHVXSSBZJZUDSO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O5/c1-10-6-4-5-8(12-3,13-6)7(9)11-2/h4-6H,1-3H3", "smiles": "O=C(OC)C1(OC)OC(OC)C=C1"}, {"compound_id": 3199375, "pref_name": "DIFLUPREDNATE", "inchikey": "WYQPLTPSGFELIB-JTQPXKBDSA-N", "inchi": "InChI=1/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CCC(OC(=O)CCC)(C(=O)COC(=O)C)C4(C)CC(O)C32F)C"}, {"compound_id": 3236252, "pref_name": "2-PROPENOIC ACID, 3-(3-CHLOROPHENYL)-", "inchikey": "FFKGOJWPSXRALK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+", "smiles": "OC(=O)/C=C/c1cccc(Cl)c1"}, {"compound_id": 3244894, "pref_name": "4-NITROPHENETHYLAMINE HYDROCHLORIDE", "inchikey": "JVMHULJEYUQYSH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N2O2.ClH/c9-6-5-7-1-3-8(4-2-7)10(11)12;/h1-4H,5-6,9H2;1H", "smiles": "Cl.O=[N+]([O-])C1=CC=C(C=C1)CCN"}, {"compound_id": 3259789, "pref_name": "2,3-BIS(NITROOXY)SUCCINIC ACID", "inchikey": "YIHNLKXIMXGECA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4N2O10/c7-3(8)1(15-5(11)12)2(4(9)10)16-6(13)14/h1-2H,(H,7,8)(H,9,10)", "smiles": "O=C(O)C(O[N+](=O)[O-])C(O[N+](=O)[O-])C(=O)O"}, {"compound_id": 3207427, "pref_name": "2-[(4-BROMOPHENYL)CHLOROMETHYLENE]-4-CHLOROBUTYRALDEHYDE", "inchikey": "CBRXFWBPFNISMO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H9BrCl2O/c12-10-3-1-8(2-4-10)11(14)9(7-15)5-6-13/h1-4,7H,5-6H2", "smiles": "O=CC(=C(Cl)C1=CC=C(Br)C=C1)CCCl"}, {"compound_id": 3257198, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 3-[2-(5-CHLORO-2-PHENOXYPHENYL)DIAZENYL]-4-HYDROXY-5-[[(4-METHYLPHENYL)SULFONYL]AMINO]-, SODIUM SALT (1:2)", "inchikey": "XDBZPHDFHYZHNG-UHFFFAOYSA-L", "inchi": "InChI=1S/C29H22ClN3O10S3/c1-17-7-10-21(11-8-17)44(35,36)33-24-16-22(45(37,38)39)13-18-14-26(46(40,41)42)28(29(34)27(18)24)32-31-23-15-19(30)9-12-25(23)43-20-5-3-2-4-6-20/h2-16,31,33H,1H3,(H,37,38,39)(H,40,41,42)/b32-28+", "smiles": "[Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2c1C(=O)/C(=N/Nc1c(Oc3ccccc3)ccc(Cl)c1)/C(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3216999, "pref_name": "PRIDEFINE", "inchikey": "BJUHVJHOJBHLJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N/c1-2-20-14-13-18(15-20)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3", "smiles": "CCN1CCC(C1)=C(c2ccccc2)c3ccccc3"}, {"compound_id": 3225567, "pref_name": "SODIUM 2-CHLORO-1-HYDROXYETHANESULPHONATE", "inchikey": "FOSIEWVVVRVFJH-UHFFFAOYSA-M", "inchi": "InChI=1/C2H5ClO4S.Na/c3-1-2(4)8(5,6)7;/h2,4H,1H2,(H,5,6,7);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C(O)CCl"}, {"compound_id": 3220362, "pref_name": "3-(4-METHYLANILINO)-2,3-DIHYDRO-1H-1LAMBDA~6~-THIOPHENE-1,1-DIONE", "inchikey": "WFUOZPNGTQPNEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO2S/c1-9-2-4-10(5-3-9)12-11-6-7-15(13,14)8-11/h2-7,11-12H,8H2,1H3", "smiles": "CC1=CC=C(C=C1)NC2CS(=O)(=O)C=C2"}, {"compound_id": 3260016, "pref_name": "DIBUTYLTIN OXIDE", "inchikey": "JGFBRKRYDCGYKD-UHFFFAOYSA-N", "inchi": "InChI=1/2C4H9.O.Sn/c2*1-3-4-2;;/h2*1,3-4H2,2H3;;/rC8H18OSn/c1-3-5-7-10(9)8-6-4-2/h3-8H2,1-2H3", "smiles": "O=[Sn](CCCC)CCCC"}, {"compound_id": 3453305, "pref_name": "N-BUTYL-2-CYANO-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "BZPKGMFDARSHEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N3OS2/c1-4-5-6-14-11(16)12(9-13)17-7-10(8-18-12)15(2)3/h10H,4-8H2,1-3H3,(H,14,16)", "smiles": "CCCCNC(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3442056, "pref_name": "1-BENZYL-3-(HYDROXY(M-TOLYL)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "SQPYHKZONYGQHS-ZCXUNETKSA-N", "inchi": "InChI=1S/C19H17NO3/c1-13-6-5-9-15(10-13)18(22)17-16(21)12-20(19(17)23)11-14-7-3-2-4-8-14/h2-10,22H,11-12H2,1H3/b18-17-", "smiles": "Cc1cccc(c1)\\C(=C\\2/C(=O)CN(Cc3ccccc3)C2=O)\\O"}, {"compound_id": 3243790, "pref_name": "P-CYMEN-8-OL", "inchikey": "XLPDVYGDNRIQFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3", "smiles": "Cc1ccc(cc1)C(C)(C)O"}, {"compound_id": 3442020, "pref_name": "1-BENZYL-7-NITRO-2,3-DIHYDROIMIDAZO[1,2-C]THIAZOL-5(1H)-IMINE", "inchikey": "IAJGMERWIVYMME-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4O2S/c13-12-15-7-6-14(8-9-4-2-1-3-5-9)10(15)11(19-12)16(17)18/h1-5,13H,6-8H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccccc3)CCN2C(=N)S1"}, {"compound_id": 3447023, "pref_name": "N-TERT-BUTYL-2,2-DICHLOROACETAMIDE", "inchikey": "KFVGMOVXFIJZCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11Cl2NO/c1-6(2,3)9-5(10)4(7)8/h4H,1-3H3,(H,9,10)", "smiles": "CC(C)(C)NC(=O)C(Cl)Cl"}, {"compound_id": 3446320, "pref_name": "N-(PHENYLCARBAMOYL)-4-(3-(PYRIDIN-3-YL)-3A,4-DIHYDROINDENO[1,2-C]PYRAZOL-2(3H)-YL)BENZENESULFONAMIDE", "inchikey": "XJZCBEFHJRXIKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H23N5O3S/c34-28(30-21-9-2-1-3-10-21)32-37(35,36)23-14-12-22(13-15-23)33-27(20-8-6-16-29-18-20)25-17-19-7-4-5-11-24(19)26(25)31-33/h1-16,18,25,27H,17H2,(H2,30,32,34)", "smiles": "O=C(Nc1ccccc1)NS(=O)(=O)c2ccc(cc2)N3N=C4C(Cc5ccccc45)C3c6cccnc6"}, {"compound_id": 3252645, "pref_name": "AFLATOXIN G1", "inchikey": "XWIYFDMXXLINPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3", "smiles": "COc1cc2OC3OC=CC3c2c2oc(=O)c3C(=O)OCCc3c12"}, {"compound_id": 3460501, "pref_name": "3-(5'-7'-DIMETHOXY-4-OXOCHROMAN-2-YL)PHENYL PHENYLCARBAMATE", "inchikey": "BQNKMUZGKNECSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21NO6/c1-28-18-12-21(29-2)23-19(26)14-20(31-22(23)13-18)15-7-6-10-17(11-15)30-24(27)25-16-8-4-3-5-9-16/h3-13,20H,14H2,1-2H3,(H,25,27)", "smiles": "COc1cc(OC)c2C(=O)CC(Oc2c1)c3cccc(OC(=O)Nc4ccccc4)c3"}, {"compound_id": 3443441, "pref_name": "2-(3,4-DIMETHOXYPHENETHYL)BENZO[D]THIAZOLE", "inchikey": "ATMMPPXIZYWBPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO2S/c1-19-14-9-7-12(11-15(14)20-2)8-10-17-18-13-5-3-4-6-16(13)21-17/h3-7,9,11H,8,10H2,1-2H3", "smiles": "COc1ccc(CCc2nc3ccccc3s2)cc1OC"}, {"compound_id": 3258634, "pref_name": "ANDROST-5-ENE-3-\u00df,17-\u00df-DIOL 17-BENZOATE", "inchikey": "BGSWILYBWIQYKQ-DRKCKIEBSA-N", "inchi": "InChI=1/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-8,19-23,27H,9-16H2,1-2H3", "smiles": "O=C(OC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C=5C=CC=CC5"}, {"compound_id": 3259664, "pref_name": "[D-ASP3,SER7]MC-E(OME)E(OME)", "inchikey": "ZPWBUZCVOZVOLS-FTHMBYDKSA-N", "inchi": "InChI=1S/C47H67N7O17/c1-25(21-26(2)36(69-5)22-29-11-9-8-10-12-29)13-14-30-27(3)41(60)53-33(46(65)66)15-18-37(56)50-35(24-55)45(64)48-28(4)42(61)52-32(17-20-40(59)71-7)44(63)54-34(47(67)68)23-38(57)49-31(43(62)51-30)16-19-39(58)70-6/h8-14,21,26-28,30-36,55H,15-20,22-24H2,1-7H3,(H,48,64)(H,49,57)(H,50,56)(H,51,62)(H,52,61)(H,53,60)(H,54,63)(H,65,66)(H,67,68)/b14-13+,25-21+/t26-,27-,28+,30-,31-,32-,33+,34+,35-,36-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCC(=O)OC)NC(=O)C[C@@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3229088, "pref_name": "BENZENESULFONIC ACID, 4-[(4-HYDROXY-1-NAPHTHALENYL)AZO]-", "inchikey": "PURJGKXXWJKIQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17-", "smiles": "Oc1ccc(N=Nc2ccc(cc2)S(=O)(=O)O)c2ccccc12"}, {"compound_id": 3195550, "pref_name": "DIOCTADECYL HYDROGEN PHOSPHATE", "inchikey": "FRXGWNKDEMTFPL-UHFFFAOYSA-N", "inchi": "InChI=1/C36H75O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,37,38)", "smiles": "CCCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2127701, "pref_name": "PARSACLISIB", "inchikey": "ZQPDJCIXJHUERQ-QWRGUYRKSA-N", "inchi": "InChI=1S/C20H22ClFN6O2/c1-4-30-18-12(6-13(21)17(22)16(18)11-5-14(29)24-7-11)10(3)28-20-15(9(2)27-28)19(23)25-8-26-20/h6,8,10-11H,4-5,7H2,1-3H3,(H,24,29)(H2,23,25,26)/t10-,11-/m0/s1", "smiles": "CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1"}, {"compound_id": 3208528, "pref_name": "4,4'-BIS[[4-ANILINO-6-[BIS(2-HYDROXYETHYL)AMINO]-S-TRIAZIN-2-YL]AMINO]-2,2'-STILBENE-DISULPHONIC ACID, AMMONIUM SALT, COMPOUND WITH N-(2-AMINOETHYL)ETHANOLAMINE", "inchikey": "MMPDUCLOPHFAEV-UECMSYGKSA-N", "inchi": "InChI=1S/C40H44N12O10S2.C4H11NO2.2H3N/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;6-3-1-5-2-4-7;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);5-7H,1-4H2;2*1H3/b12-11+;;;", "smiles": "[NH4+].[NH4+].OCCNCCO.OCCN(CCO)C1=NC(NC2=CC=CC=C2)=NC(NC2=CC(=C(C=CC3=C(C=C(NC4=NC(=NC(NC5=CC=CC=C5)=N4)N(CCO)CCO)C=C3)S([O-])(=O)=O)C=C2)S([O-])(=O)=O)=N1"}, {"compound_id": 3428624, "pref_name": "DESETHYL AMODIAQUINE", "inchikey": "VRXFDHAGFYWGHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)", "smiles": "CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O"}, {"compound_id": 3441956, "pref_name": "N-(2-BROMOPHENOXYTHIO)-N'-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "RJPYGWCFUWFJJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31BrN2O3S/c1-7-21-12-14-22(15-13-21)26(32)30(28(4,5)6)31(35-34-25-11-9-8-10-24(25)29)27(33)23-17-19(2)16-20(3)18-23/h8-18H,7H2,1-6H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2ccccc2Br)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3194945, "pref_name": "N-(2,6-DINITROPHENYL)-2,4-DINITROANILINE", "inchikey": "FQJQUPMBCPEBJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7N5O8/c18-14(19)7-4-5-8(11(6-7)17(24)25)13-12-9(15(20)21)2-1-3-10(12)16(22)23/h1-6,13H", "smiles": "[O-][N+](=O)c1cc(c(Nc2c(cccc2[N+](=O)[O-])[N+](=O)[O-])cc1)[N+](=O)[O-]"}, {"compound_id": 3447506, "pref_name": "ANTIBIOTIC DA2B", "inchikey": "HJEZFVLKJYFNQW-KUYNGSBYSA-N", "inchi": "InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11?,14-,16?,17-,22+,27?/m0/s1", "smiles": "COc1cccc2C(=O)c3c(O)c4CC(O)(CC(O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O"}, {"compound_id": 3255948, "pref_name": "5-CHLORO-2-[2-[(5-CHLORO-3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]-3-(3-SULPHONATOBUTYL)BENZOTHIAZOLIUM", "inchikey": "JUASOEGJZZHZCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H26Cl2N2O3S3/c1-4-17(12-24-28(5-2)20-14-18(26)6-8-22(20)33-24)13-25-29(11-10-16(3)35(30,31)32)21-15-19(27)7-9-23(21)34-25/h6-9,12-16H,4-5,10-11H2,1-3H3", "smiles": "O=S(=O)([O-])C(C)CC[N+]1=C(SC=2C=CC(Cl)=CC21)C=C(C=C3SC4=CC=C(Cl)C=C4N3CC)CC"}, {"compound_id": 3208680, "pref_name": "ETHYL P-ETHOXYCINNAMATE", "inchikey": "XFRWZVXVZIQXFI-JXMROGBWSA-N", "inchi": "InChI=1/C13H16O3/c1-3-15-12-8-5-11(6-9-12)7-10-13(14)16-4-2/h5-10H,3-4H2,1-2H3", "smiles": "O=C(OCC)C=CC1=CC=C(OCC)C=C1"}, {"compound_id": 3209720, "pref_name": "DISODIUM 3,3'-[CYCLOHEXYLIDENEBIS[4,1-PHENYLENEAZO(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOLE-4,1-DIYL)]]BIS[4-CHLOROBENZENESULPHONATE]", "inchikey": "HEOPACURWUVTNI-UHFFFAOYSA-L", "inchi": "InChI=1/C38H34Cl2N8O8S2.2Na/c1-22-34(36(49)47(45-22)32-20-28(57(51,52)53)14-16-30(32)39)43-41-26-10-6-24(7-11-26)38(18-4-3-5-19-38)25-8-12-27(13-9-25)42-44-35-23(2)46-48(37(35)50)33-21-29(58(54,55)56)15-17-31(33)40;;/h6-17,20-21,34-35H,3-5,18-19H2,1-2H3,(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=C2)C3(C4=CC=C(N=NC5C(=O)N(N=C5C)C6=CC(=CC=C6Cl)S(=O)(=O)[O-])C=C4)CCCCC3)C7=CC(=CC=C7Cl)S(=O)(=O)[O-]"}, {"compound_id": 3256026, "pref_name": "1,2-DIBROMO-2,4-DICYANOBUTANE", "inchikey": "DHVLDKHFGIVEIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2", "smiles": "BrCC(Br)(CCC#N)C#N"}, {"compound_id": 3458568, "pref_name": "6-(3-CHLOROPHENYLTHIO)-1-(2-HYDROXYETHOXY)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "HURYZLQAIDUSCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN2O4S/c1-8-11(18)15-13(19)16(20-6-5-17)12(8)21-10-4-2-3-9(14)7-10/h2-4,7,17H,5-6H2,1H3,(H,15,18,19)", "smiles": "CC1=C(Sc2cccc(Cl)c2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3208469, "pref_name": "MC-WL", "inchikey": "STMJLSNDMMJCDL-LNXRSHCCSA-N", "inchi": "InChI=1S/C54H72N8O12/c1-29(2)24-42-51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-43(27-37-28-55-40-19-15-14-18-38(37)40)52(69)61-46(54(72)73)33(6)48(65)59-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2c[NH]c3ccccc32)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3240127, "pref_name": "GSK163929B", "inchikey": "AWXQYTLSBPWDMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H40ClF2N5O3S/c1-23-41-32-8-3-4-9-33(32)44(23)28-19-26-10-11-27(20-28)43(26)17-14-36(24-6-5-7-25(38)18-24)12-15-42(16-13-36)35(45)29-21-34(48(46,47)40-2)31(39)22-30(29)37/h3-9,18,21-22,26-28,40H,10-17,19-20H2,1-2H3", "smiles": "CC1=NC2=CC=CC=C2N1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)C6=CC(=C(C=C6Cl)F)S(=O)(=O)NC)C7=CC(=CC=C7)F"}, {"compound_id": 2323835, "pref_name": "METHYL P-TOLUENESULFONYL-L-ARGININATE", "inchikey": "FKMJXALNHKIDOD-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1", "smiles": "COC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3230764, "pref_name": "BUTYL ANTHRANILATE", "inchikey": "HUIYGGQINIVDNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3", "smiles": "CCCCOC(=O)c1ccccc1N"}, {"compound_id": 3257969, "pref_name": "3-THIAZOLIDINECARBOXYLIC ACID, 4-OXO-2-THIOXO-, ETHYL ESTER", "inchikey": "HRXZNUFSACENKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO3S2/c1-2-10-5(9)7-4(8)3-12-6(7)11/h2-3H2,1H3", "smiles": "CCOC(=O)N1C(=O)CSC1=S"}, {"compound_id": 3232097, "pref_name": "BICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXALDEHYDE, 3-PROPYL-", "inchikey": "RPJGEHBYOXRURE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-2-3-10-8-4-5-9(6-8)11(10)7-12/h4-5,7-11H,2-3,6H2,1H3", "smiles": "CCCC1C2CC(C=C2)C1C=O"}, {"compound_id": 3442495, "pref_name": "(S)-ETHYL 3-(2-HYDROXYBENZYLAMINO)-4-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)BUTANOATE", "inchikey": "RLXWEYHQIIGVIQ-WOTMYXIFSA-N", "inchi": "InChI=1S/C21H31NO7/c1-5-26-17(24)11-14(22-12-13-8-6-7-9-15(13)23)10-16-18(25-4)19-20(27-16)29-21(2,3)28-19/h6-9,14,16,18-20,22-23H,5,10-12H2,1-4H3/t14-,16+,18-,19+,20+/m0/s1", "smiles": "CCOC(=O)C[C@H](C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)NCc3ccccc3O"}, {"compound_id": 3256780, "pref_name": "2-AMINO-5-(3,7,11,15,19,23,27,31,35,39-DECAMETHYL-2,6,10,14,18,22,26,30,34,38-TETRACONTANEDECAENYL)-3-METHOXY-6-METHYL-P-BENZOQUINONE", "inchikey": "IGUUAISMKPNYGM-NWPLDRELSA-N", "inchi": "InChI=1S/C58H89NO3/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)56(60)55(59)58(62-13)57(54)61/h23,25,27,29,31,33,35,37,39,41,58-59H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+,59-55?", "smiles": "COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C)CCC=C(C)CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)C)C1=O)C"}, {"compound_id": 3228538, "pref_name": "OCTAHYDRO-3,6,8,8-TETRAMETHYL-1H-3A,7-METHANOAZULEN-5-YL ACETATE", "inchikey": "DITDUMQEBPPYLV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H28O2/c1-10-6-7-15-16(4,5)13-8-17(10,15)9-14(11(13)2)19-12(3)18/h10-11,13-15H,6-9H2,1-5H3", "smiles": "O=C(OC1CC23CC(C1C)C(C)(C)C3CCC2C)C"}, {"compound_id": 3210730, "pref_name": "1,2,3-PROPANETRIYL TRIS(MERCAPTOACETATE)", "inchikey": "VSKAJYQVWVOVRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O6S3/c10-7(3-16)13-1-6(15-9(12)5-18)2-14-8(11)4-17/h6,16-18H,1-5H2", "smiles": "SCC(=O)OCC(COC(=O)CS)OC(=O)CS"}, {"compound_id": 3248622, "pref_name": "TETRAHYDRO-4-HYDROXY-5,5-DIMETHYL-1H-PYRIMIDIN-2-ONE", "inchikey": "GTNIOVHJFHUJMS-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12N2O2/c1-6(2)3-7-5(10)8-4(6)9/h4,9H,3H2,1-2H3,(H2,7,8,10)", "smiles": "O=C1NCC(C)(C)C(O)N1"}, {"compound_id": 3221459, "pref_name": "4-[(1-PHENYL-1H-TETRAZOL-5-YL)THIO]PYROCATECHOL", "inchikey": "PJZVGBUGVGILFO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10N4O2S/c18-11-7-6-10(8-12(11)19)20-13-14-15-16-17(13)9-4-2-1-3-5-9/h1-8,18-19H", "smiles": "OC1=CC=C(SC2=NN=NN2C=3C=CC=CC3)C=C1O"}, {"compound_id": 3240719, "pref_name": "HEPTADECAFLUORO-N-(2-HYDROXYETHYL)-N-PROPYLOCTANESULPHONAMIDE", "inchikey": "NSAFUDAPGVUPIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F17NO3S/c1-2-3-31(4-5-32)35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h32H,2-5H2,1H3", "smiles": "C(N([S](C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CCC)CO"}, {"compound_id": 3443369, "pref_name": "2-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YL)-N-(5-PHENYL-1,3,4-THIADIAZOL-2-YL)ACETAMIDE", "inchikey": "SUOFOXVDQKBAPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O3S2/c18-9(6-8-10(19)15-13(20)21-8)14-12-17-16-11(22-12)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,17,18)(H,15,19,20)", "smiles": "O=C(CC1SC(=O)NC1=O)Nc2nnc(s2)c3ccccc3"}, {"compound_id": 3234607, "pref_name": "BENZENE, 1,2-DIBROMO-4-METHYL-", "inchikey": "LDCPXNOCWDGYIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Br2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3", "smiles": "Cc1cc(Br)c(Br)cc1"}, {"compound_id": 3226631, "pref_name": "C17-ALKYL 2 ETHYL SULFATE", "inchikey": "QKCSZMHIVCZZIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H44O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-18-19-26-20-21-27-28(22,23)24/h2-21H2,1H3,(H,22,23,24)", "smiles": "OS(OCCOCCOCCCCCCCCCCCCCCCCC)(=O)=O"}, {"compound_id": 3447904, "pref_name": "ARGENTONE", "inchikey": "FHNDXUYNRPSKDT-INIZCTEOSA-N", "inchi": "InChI=1S/C16H22O2/c1-10(2)12-6-7-16(4)9-14(18-5)15(17)11(3)13(16)8-12/h8-10H,6-7H2,1-5H3/t16-/m0/s1", "smiles": "COC1=C[C@]2(C)CCC(=CC2=C(C)C1=O)C(C)C"}, {"compound_id": 3210471, "pref_name": "8-BROMO-6-(2-FLUOROPHENYL)-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPINE", "inchikey": "VXGSZBZQCBNUIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12BrFN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3", "smiles": "CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=C4F"}, {"compound_id": 3241317, "pref_name": "DISODIUM 4-[[2,4-DIHYDROXY-3-(PHENYLAZO)PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "XELOODZFBHGMRI-UHFFFAOYSA-L", "inchi": "InChI=1/C22H16N4O9S2.2Na/c27-18-7-6-16(22(29)21(18)26-23-13-4-2-1-3-5-13)24-25-17-10-14(36(30,31)32)8-12-9-15(37(33,34)35)11-19(28)20(12)17;;/h1-11,27-29H,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C2=C(N=NC3=CC=C(O)C(N=NC=4C=CC=CC4)=C3O)C=C(C=C2C1)S(=O)(=O)[O-]"}, {"compound_id": 3255162, "pref_name": "P-HYDRAZINOBENZENESULPHONAMIDE", "inchikey": "NBJSNAGTUCWQRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3O2S/c7-9-5-1-3-6(4-2-5)12(8,10)11/h1-4,9H,7H2,(H2,8,10,11)", "smiles": "NNc1ccc(cc1)S(=O)(=O)N"}, {"compound_id": 3195986, "pref_name": "TIOXAPROFEN", "inchikey": "WGDADRBTCPGSDG-UHFFFAOYSA-N", "inchi": "InChI=1/C18H13Cl2NO3S/c1-10(17(22)23)25-18-21-15(11-2-6-13(19)7-3-11)16(24-18)12-4-8-14(20)9-5-12/h2-10H,1H3,(H,22,23)", "smiles": "O=C(O)C(SC1=NC(C2=CC=C(Cl)C=C2)=C(O1)C=3C=CC(Cl)=CC3)C"}, {"compound_id": 3449637, "pref_name": "EPI-LIMONYL ACETATE", "inchikey": "WQDRZTIUAGZBQW-IHAGUDLDSA-N", "inchi": "InChI=1S/C28H34O9/c1-14(29)34-18-10-17-24(2,3)36-19-11-20(30)33-13-27(17,19)16-6-8-25(4)21(15-7-9-32-12-15)35-23(31)22-28(25,37-22)26(16,18)5/h7,9,12,16-19,21-22H,6,8,10-11,13H2,1-5H3/t16-,17-,18-,19-,21+,22+,25-,26-,27+,28+/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@@]23[C@H]4CC[C@@]5(C)[C@H](OC(=O)[C@H]6O[C@@]56[C@]14C)c7cocc7"}, {"compound_id": 3244374, "pref_name": "CORTOL", "inchikey": "FFPUNPBUZDTHJI-XPOJVAQCSA-N", "inchi": "InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18-,19+,20+,21+/m1/s1", "smiles": "C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CC[C@](O)([C@@H](O)CO)[C@@]4(C)C[C@H](O)[C@H]23"}, {"compound_id": 3240660, "pref_name": "9,10-ANTHRACENEDIONE, 1,4-BIS[(2-METHOXYETHYL)AMINO]-", "inchikey": "ZHMICNLCSJUGKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O4/c1-25-11-9-21-15-7-8-16(22-10-12-26-2)18-17(15)19(23)13-5-3-4-6-14(13)20(18)24/h3-8,21-22H,9-12H2,1-2H3", "smiles": "COCCNc1ccc(NCCOC)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3236265, "pref_name": "TRISODIUM 3-[[2-(ACETYLAMINO)-4-[[4-CHLORO-6-[(2-SULPHONATOETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "OHIIVMIIWKYIIL-UHFFFAOYSA-K", "inchi": "InChI=1/C23H21ClN8O10S3.3Na/c1-12(33)26-18-10-13(27-23-29-21(24)28-22(30-23)25-7-8-43(34,35)36)5-6-17(18)32-31-14-9-16-15(20(11-14)45(40,41)42)3-2-4-19(16)44(37,38)39;;;/h2-6,9-11H,7-8H2,1H3,(H,26,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,25,27,28,29,30);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC(=CC=C1N=NC=2C=C3C(C=CC=C3S(=O)(=O)[O-])=C(C2)S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)NCCS(=O)(=O)[O-])C"}, {"compound_id": 3246207, "pref_name": "PHENOL, 2-(2H-BENZOTRIAZOL-2-YL)-4-(1,1-DIMETHYLETHYL)-", "inchikey": "WXHVQMGINBSVAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O/c1-16(2,3)11-8-9-15(20)14(10-11)19-17-12-6-4-5-7-13(12)18-19/h4-10,20H,1-3H3", "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2"}, {"compound_id": 3446656, "pref_name": "N-ALLYL-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "IAAQDVIPNUARHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16F3N3O2/c1-3-7-20-14(23)13-9-22(2)21-15(13)24-10-11-5-4-6-12(8-11)16(17,18)19/h3-6,8-9H,1,7,10H2,2H3,(H,20,23)", "smiles": "Cn1cc(C(=O)NCC=C)c(OCc2cccc(c2)C(F)(F)F)n1"}, {"compound_id": 3245050, "pref_name": "QUINOLINE-3-CARBONITRILE", "inchikey": "QZZYYBQGTSGDPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H", "smiles": "N#Cc1cnc2ccccc2c1"}, {"compound_id": 3223773, "pref_name": "2,2,3,3,4,4,5,5,6-NONAFLUORO-6-(HEPTAFLUOROPROPYL)TETRAHYDRO-2H-PYRAN", "inchikey": "KEDSBJOHAWJRQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8F16O/c9-1(10)2(11,12)6(19,25-8(23,24)5(1,17)18)3(13,14)4(15,16)7(20,21)22", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3242915, "pref_name": "5,5'-DITHIODISALICYLIC ACID", "inchikey": "IPIOEZKHDKHTNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O6S2/c15-11-3-1-7(5-9(11)13(17)18)21-22-8-2-4-12(16)10(6-8)14(19)20/h1-6,15-16H,(H,17,18)(H,19,20)", "smiles": "OC(=O)c1c(O)ccc(SSc2cc(C(=O)O)c(O)cc2)c1"}, {"compound_id": 3435602, "pref_name": "(E)-2-(2-((3-(4-CHLOROPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "RHLFGYCCGXOCFK-LKUDQCMESA-N", "inchi": "InChI=1S/C21H21ClN4O3/c1-23-21(27)20(25-28-3)17-7-5-4-6-15(17)13-29-19-12-18(24-26(19)2)14-8-10-16(22)11-9-14/h4-12H,13H2,1-3H3,(H,23,27)/b25-20+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(nn2C)c3ccc(Cl)cc3"}, {"compound_id": 3237615, "pref_name": "2,6-PIPERIDINEDIONE, 4-[2-[(1S,3S,5S)-3,5-DIMETHYL-2-OXOCYCLOHEXYL]-2-OXOETHYL]-", "inchikey": "QDNWNZRKYJTRQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-11H,3-7H2,1-2H3,(H,16,18,19)", "smiles": "CC1CC(C)C(=O)C(C1)C(=O)CC2CC(=O)NC(=O)C2"}, {"compound_id": 3435313, "pref_name": "ISONICOTINIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "UOQWLKCAVXBMIX-VWMXVWASSA-N", "inchi": "InChI=1S/C27H23NO8/c1-31-21-9-16(10-22(32-2)25(21)36-26(29)14-3-5-28-6-4-14)23-18-11-20-19(34-13-35-20)8-15(18)7-17-12-33-27(30)24(17)23/h3-6,8-11,17,23-24H,7,12-13H2,1-2H3/t17-,23+,24-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC(=O)c2ccncc2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3241570, "pref_name": "KALKITOXIN", "inchikey": "PHYRFZDJEDWWKT-UJWQCDCRSA-N", "inchi": "InChI=1S/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3/t15-,16-,17+,18-,19-/m1/s1", "smiles": "CC[C@@H](C)C(=O)N(C)CC[C@@H](C)C[C@H](C)[C@H](C)CC1=N[C@@H](CS1)C=C"}, {"compound_id": 3440195, "pref_name": "METHYL N-(3-(2-CHLOROBENZOYL)-1-(4-FLUOROPHENYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE", "inchikey": "MQWFPLYQEMUJDY-FSJBWODESA-N", "inchi": "InChI=1S/C19H18ClFN4O4S2/c1-12(30-3)23-29-19(28)24(2)31-25(14-10-8-13(21)9-11-14)18(27)22-17(26)15-6-4-5-7-16(15)20/h4-11H,1-3H3,(H,22,26,27)/b23-12+", "smiles": "CS\\C(=N\\OC(=O)N(C)SN(C(=O)NC(=O)c1ccccc1Cl)c2ccc(F)cc2)\\C"}, {"compound_id": 3431402, "pref_name": "(S)-2-(4-(2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)PHENOXY)MALONIC ACID", "inchikey": "GFLFMVSYYFLPFQ-IBGZPJMESA-N", "inchi": "InChI=1S/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t19-/m0/s1", "smiles": "COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C(=O)O)C(=O)O)cc2)NC(=O)OC(C)(C)C"}, {"compound_id": 3429058, "pref_name": "(E)-1,3-DICHLORO-5-(4-METHOXYSTYRYL)BENZENE ", "inchikey": "YDVZIQMQLZBUKX-NSCUHMNNSA-N", "inchi": "InChI=1S/C15H12Cl2O/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10H,1H3/b3-2+", "smiles": "COc1ccc(\\C=C\\c2cc(Cl)cc(Cl)c2)cc1"}, {"compound_id": 3248515, "pref_name": "(3\u00df)-3-ACETOXYANDROST-5-ENE-17-CARBOXYLIC ACID", "inchikey": "WVHKCBDRQIXZLC-CMGWBOTJSA-N", "inchi": "InChI=1/C22H32O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h4,15-19H,5-12H2,1-3H3,(H,24,25)", "smiles": "O=C(OC1CC2=CCC3C(CCC4(C)C(C(=O)O)CCC34)C2(C)CC1)C"}, {"compound_id": 3452635, "pref_name": "(Z)-5-CHLORO-3-((3,5-DIMETHYL-4-(MORPHOLINE-4-CARBONYL)-1H-PYRROL-2-YL)METHYLENE)-1-(3-(DIMETHYLAMINO)PROPYL)INDOLIN-2-ONE HYDROCHLORIDE", "inchikey": "GJYMOOZAMIWWFW-CRDKNBMZSA-N", "inchi": "InChI=1S/C25H31ClN4O3.ClH/c1-16-21(27-17(2)23(16)25(32)29-10-12-33-13-11-29)15-20-19-14-18(26)6-7-22(19)30(24(20)31)9-5-8-28(3)4;/h6-7,14-15,27H,5,8-13H2,1-4H3;1H/b20-15-;", "smiles": "Cl.CN(C)CCCN1C(=O)\\C(=C/c2[nH]c(C)c(C(=O)N3CCOCC3)c2C)\\c4cc(Cl)ccc14"}, {"compound_id": 3194480, "pref_name": "47-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-PENTADECAOXAHEPTATETRACONTYL OCTANOATE", "inchikey": "GHRBUBBYRVBTIB-UHFFFAOYSA-N", "smiles": "CCCCCCCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)=O"}, {"compound_id": 3224783, "pref_name": "4,4'-THIOBIS(2,5-XYLENOL)", "inchikey": "WMEUAJNEHZPXEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O2S/c1-9-7-15(11(3)5-13(9)17)19-16-8-10(2)14(18)6-12(16)4/h5-8,17-18H,1-4H3", "smiles": "CC1=CC(SC2=C(C)C=C(O)C(C)=C2)=C(C)C=C1O"}, {"compound_id": 2321964, "pref_name": "SP-420", "inchikey": "YASYAEVZKXPYIZ-MRXNPFEDSA-N", "inchi": "InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1", "smiles": "COCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1"}, {"compound_id": 3239831, "pref_name": "N,N,N'-TRIS(1-METHYLPROPYL)BENZENE-1,4-DIAMINE", "inchikey": "QPTPXMZPICHZRY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H32N2/c1-7-14(4)19-17-10-12-18(13-11-17)20(15(5)8-2)16(6)9-3/h10-16,19H,7-9H2,1-6H3", "smiles": "C=1C=C(C=CC1NC(C)CC)N(C(C)CC)C(C)CC"}, {"compound_id": 3242126, "pref_name": "4-ETHYLOXAZOLIDINE", "inchikey": "LAHLFHOVSWLGHR-UHFFFAOYNA-N", "inchi": "InChI=1S/C5H11NO/c1-2-5-3-7-4-6-5/h5-6H,2-4H2,1H3/t5-/m1/s1", "smiles": "CCC1COCN1"}, {"compound_id": 3226177, "pref_name": "C10 ALCOHOL, 9 EO MULTIBRANCHED (TRIMER-PROPEN-OXO-ALCOHOL)", "inchikey": "LRWFBJONTYOYAS-QUKKLUBMSA-N", "inchi": "InChI=1S/C37H70O16/c1-2-3-4-5-6-7-8-9-16-42-20-21-43-22-23-44-24-25-45-26-27-46-28-29-47-30-31-51-36(49-18-11-14-39)33-53-37(50-19-12-15-40)34-52-35(32-41)48-17-10-13-38/h10-12,17-19,35-41H,2-9,13-16,20-34H2,1H3/b17-10+,18-11+,19-12+", "smiles": "OCC(O/C=C/CO)OCC(O/C=C/CO)OCC(O/C=C/CO)OCCOCCOCCOCCOCCOCCOCCCCCCCCCC"}, {"compound_id": 3440096, "pref_name": "5-BENZOYL-4-(3A,7A-DIHYDRO-3H-INDOL-3-YL)-6-METHYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "BAFQDGOXIHUVHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19N3O2/c1-12-17(19(24)13-7-3-2-4-8-13)18(23-20(25)22-12)15-11-21-16-10-6-5-9-14(15)16/h2-11,14-16,18H,1H3,(H2,22,23,25)", "smiles": "CC1=C(C(NC(=O)N1)C2C=NC3C=CC=CC23)C(=O)c4ccccc4"}, {"compound_id": 3200196, "pref_name": "HEXAFLUOROBENZENE", "inchikey": "ZQBFAOFFOQMSGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9", "smiles": "FC=1C(F)=C(F)C(F)=C(F)C1F"}, {"compound_id": 2324268, "pref_name": "TETRACHLORODECAOXIDE", "inchikey": "VOWOEBADKMXUBU-UHFFFAOYSA-J", "inchi": "InChI=1S/4ClHO2.O2.H2O/c4*2-1-3;1-2;/h4*(H,2,3);;1H2/p-4", "smiles": "O.O=O.[O-][Cl+][O-].[O-][Cl+][O-].[O-][Cl+][O-].[O-][Cl+][O-]"}, {"compound_id": 3435076, "pref_name": "N-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-2-HYDROXYCYCLODODECANE-1-SULFONAMIDE", "inchikey": "HSQWCZYRVZPTCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27ClF3NO3S/c20-14-11-12-16(15(13-14)19(21,22)23)24-28(26,27)18-10-8-6-4-2-1-3-5-7-9-17(18)25/h11-13,17-18,24-25H,1-10H2", "smiles": "OC1CCCCCCCCCCC1S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F"}, {"compound_id": 3230049, "pref_name": "P-ETHYLPHENETOLE", "inchikey": "BQBROHBMIBOPFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-3-9-5-7-10(8-6-9)11-4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCOc1ccc(CC)cc1"}, {"compound_id": 3446273, "pref_name": "1-(4-(3,4-DIMETHYL-5,5-DIOXIDOBENZO[E]PYRAZOLO[4,3-C][1,2]THIAZIN-2(4H)-YL)PHENYL)-3-(4-FLUOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "RIOSVLDQNLHPSF-CXUHLZMHSA-N", "inchi": "InChI=1S/C26H20FN3O3S/c1-17-26-25(22-5-3-4-6-24(22)34(32,33)29(26)2)28-30(17)21-14-10-19(11-15-21)23(31)16-9-18-7-12-20(27)13-8-18/h3-16H,1-2H3/b16-9+", "smiles": "CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)C(=O)\\C=C\\c5ccc(F)cc5"}, {"compound_id": 3199092, "pref_name": "ETHYL 3-(CYANOMETHYL)-BENZOATE", "inchikey": "QGWJUDWWDUECLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c1-2-14-11(13)10-5-3-4-9(8-10)6-7-12/h3-5,8H,2,6H2,1H3", "smiles": "CCOC(=O)c1cccc(CC#N)c1"}, {"compound_id": 3458199, "pref_name": "(Z)-2-(5-((6-((4-NITROBENZYL)OXY)NAPHTHALEN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "OXDRPJMNOJTYHC-JMIUGGIZSA-N", "inchi": "InChI=1S/C23H16N2O6S2/c26-21(27)12-24-22(28)20(33-23(24)32)10-15-1-4-17-11-19(8-5-16(17)9-15)31-13-14-2-6-18(7-3-14)25(29)30/h1-11H,12-13H2,(H,26,27)/b20-10-", "smiles": "OC(=O)CN1C(=S)S\\C(=C/c2ccc3cc(OCc4ccc(cc4)[N+](=O)[O-])ccc3c2)\\C1=O"}, {"compound_id": 3253788, "pref_name": "2,4-DIMETHYLSTYRENE", "inchikey": "OEVVKKAVYQFQNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12/c1-4-10-6-5-8(2)7-9(10)3/h4-7H,1H2,2-3H3", "smiles": "Cc1ccc(C=C)c(C)c1"}, {"compound_id": 3201304, "pref_name": "N-DODECYLMETHACRYLAMIDE", "inchikey": "HOZLHJIPBBRFGM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-17-16(18)15(2)3/h2,4-14H2,1,3H3,(H,17,18)", "smiles": "O=C(NCCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3457966, "pref_name": "2-(4-(3-(5-(4-NITROPHENYL)-1,3,4-OXADIAZOL-2-YLTHIO)PROPYL)PIPERAZIN-1-YL)BENZO[D]OXAZOLE", "inchikey": "FJSAJQDBUQOYTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N6O4S/c29-28(30)17-8-6-16(7-9-17)20-24-25-22(32-20)33-15-3-10-26-11-13-27(14-12-26)21-23-18-4-1-2-5-19(18)31-21/h1-2,4-9H,3,10-15H2", "smiles": "[O-][N+](=O)c1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4oc5ccccc5n4)nn2"}, {"compound_id": 3204129, "pref_name": "TETRAHYDROCYCLOBUTA(1,2-C:3,4-C')DIFURAN-1,3,4,6-TETRAONE", "inchikey": "YGYCECQIOXZODZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4O6/c9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12/h1-4H/t1-,2+,3+,4-", "smiles": "O=C1OC(=O)C2C1C1C2C(=O)OC1=O"}, {"compound_id": 3439284, "pref_name": "1-(2-CHLOROQUINOLIN-3-YL)-3-(PYRIDIN-3-YL)PROP-2-EN-1-ONE", "inchikey": "XPFXXAZBQGUDSB-BQYQJAHWSA-N", "inchi": "InChI=1S/C17H11ClN2O/c18-17-14(10-13-5-1-2-6-15(13)20-17)16(21)8-7-12-4-3-9-19-11-12/h1-11H/b8-7+", "smiles": "Clc1nc2ccccc2cc1C(=O)\\C=C\\c3cccnc3"}, {"compound_id": 3220183, "pref_name": "P,P'-DDT", "inchikey": "YVGGHNCTFXOJCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H", "smiles": "Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl"}, {"compound_id": 3206303, "pref_name": "9-[3-(DIMETHYLAMINO)PROPYL]-2-(TRIFLUOROMETHYL)THIOXANTHEN-9-OL", "inchikey": "QWIVUCLTMDQHOY-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20F3NOS/c1-23(2)11-5-10-18(24)14-6-3-4-7-16(14)25-17-9-8-13(12-15(17)18)19(20,21)22/h3-4,6-9,12,24H,5,10-11H2,1-2H3", "smiles": "FC(F)(F)C1=CC=C2SC=3C=CC=CC3C(O)(C2=C1)CCCN(C)C"}, {"compound_id": 2124843, "pref_name": "ORPHENADRINE HYDROCHLORIDE", "inchikey": "UQZKYYIKWZOKKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23NO.ClH/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;/h4-12,18H,13-14H2,1-3H3;1H", "smiles": "Cc1ccccc1C(OCCN(C)C)c1ccccc1.Cl"}, {"compound_id": 3231999, "pref_name": "5-CHLORO-4-FLUORO-2-NITROANILINE", "inchikey": "VRJKEIWZSOHDOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClFN2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2", "smiles": "O=N(=O)c1cc(F)c(cc1N)Cl"}, {"compound_id": 3245371, "pref_name": "BUTYLCHLORODIHYDROXYSTANNANE", "inchikey": "FQYHHEJETOLDHR-UHFFFAOYSA-K", "inchi": "InChI=1/C4H9.ClH.2H2O.Sn/c1-3-4-2;;;;/h1,3-4H2,2H3;1H;2*1H2;/q;;;;+3/p-3/rC4H11ClO2Sn/c1-2-3-4-8(5,6)7/h6-7H,2-4H2,1H3", "smiles": "Cl[Sn](O)(O)CCCC"}, {"compound_id": 3448437, "pref_name": "(E)-1-ETHYL-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "QZIPVHAYECVYQM-OQLLNIDSSA-N", "inchi": "InChI=1S/C14H12N4O3/c1-2-17-12-6-4-3-5-11(12)16-14(17)15-9-10-7-8-13(21-10)18(19)20/h3-9H,2H2,1H3/b15-9+", "smiles": "CCn1c(\\N=C\\c2oc(cc2)[N+](=O)[O-])nc3ccccc13"}, {"compound_id": 3208998, "pref_name": "TETRASODIUM 5-[[6-[(3-AMINOBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-6-ETHOXY-8-[[7-SULPHONATO-4-[(3-SULPHONATOPHENYL)AZO]NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "UIDVUKKCVSAGHS-UHFFFAOYSA-J", "inchi": "InChI=1/C45H34N8O15S4.4Na/c1-2-68-40-23-39(51-50-38-16-15-37(33-13-10-30(21-35(33)38)70(59,60)61)49-48-28-7-4-8-29(20-28)69(56,57)58)36-22-31(71(62,63)64)11-14-34(36)42(40)52-53-43-41(72(65,66)67)19-25-18-27(9-12-32(25)44(43)54)47-45(55)24-5-3-6-26(46)17-24;;;;/h3-23,54H,2,46H2,1H3,(H,47,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C(OCC)=CC(N=NC4=CC=C(N=NC5=CC=CC(=C5)S(=O)(=O)[O-])C=6C=CC(=CC46)S(=O)(=O)[O-])=C7C=C(C=CC37)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])C=8C=CC=C(N)C8"}, {"compound_id": 3194306, "pref_name": "(+)-PINANEDIOL", "inchikey": "MOILFCKRQFQVFS-OORONAJNSA-N", "inchi": "InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1", "smiles": "CC1(C)[C@H]2C[C@@H]1[C@](C)(O)[C@H](O)C2"}, {"compound_id": 2124579, "pref_name": "MENADIOL SODIUM DIPHOSPHATE", "inchikey": "QIWDGSYHBCMXSI-UHFFFAOYSA-J", "inchi": "InChI=1S/C11H12O8P2.4Na.6H2O/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17;;;;;;;;;;/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17);;;;;6*1H2/q;4*+1;;;;;;/p-4", "smiles": "Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]"}, {"compound_id": 3211154, "pref_name": "4,5-DIMETHYL-1H-INDENE", "inchikey": "DXOOGVCYLLEFOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12/c1-8-6-7-10-4-3-5-11(10)9(8)2/h3,5-7H,4H2,1-2H3", "smiles": "Cc1c(C)c2c(CC=C2)cc1"}, {"compound_id": 3223111, "pref_name": "4-{METHYL[3-PHENYL-3-(PYRIDIN-2-YL)PROPYL]AMINO}-4-OXOBUTANOIC ACID", "inchikey": "WVBWTLRAHFVIAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,24)", "smiles": "CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)CCC(O)=O"}, {"compound_id": 3244467, "pref_name": "E-CINNAMIC ACID", "inchikey": "WBYWAXJHAXSJNI-VOTSOKGWSA-N", "inchi": "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+", "smiles": "OC(=O)\\C=C\\C1=CC=CC=C1"}, {"compound_id": 3201732, "pref_name": "DODECANEDIPEROXOIC ACID", "inchikey": "JHUXOSATQXGREM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O6/c13-11(17-15)9-7-5-3-1-2-4-6-8-10-12(14)18-16/h15-16H,1-10H2", "smiles": "OOC(=O)CCCCCCCCCCC(=O)OO"}, {"compound_id": 3194717, "pref_name": "S-METHYL PROPANE-1-SULFINOTHIOATE", "inchikey": "AKXGOGUBALGGDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10OS2/c1-3-4-7(5)6-2/h3-4H2,1-2H3", "smiles": "CCCS(=O)SC"}, {"compound_id": 3227519, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[4-HYDROXY-2,6-DI(PROPAN-2-YL)PHENOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "OCSNDZGMSQTRGL-ODEDACCXSA-N", "inchi": "InChI=1S/C18H26O8/c1-7(2)10-5-9(19)6-11(8(3)4)15(10)25-18-14(22)12(20)13(21)16(26-18)17(23)24/h5-8,12-14,16,18-22H,1-4H3,(H,23,24)/t12-,13-,14+,16-,18?/m0/s1", "smiles": "CC(C)c1cc(cc(C(C)C)c1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3456196, "pref_name": "4-ACETYLPHENYL DIMETHYLCARBAMATE", "inchikey": "DZOXLGLBCHWNCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-8(13)9-4-6-10(7-5-9)15-11(14)12(2)3/h4-7H,1-3H3", "smiles": "CN(C)C(=O)Oc1ccc(cc1)C(=O)C"}, {"compound_id": 3453151, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-PHENYLAMINO-1,4,6,7,8-PENTAHYDRO QUINOLINE 3-CARBOXYLATE", "inchikey": "UCGFIPQIADEYRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29ClN4O3/c1-4-37-28(36)25-23(19-14-17-10-8-9-13-20(17)32-26(19)30)24-21(15-29(2,3)16-22(24)35)34(27(25)31)33-18-11-6-5-7-12-18/h5-14,23,33H,4,15-16,31H2,1-3H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccccc2)C3=C(C1c4cc5ccccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3232986, "pref_name": "PROPANAMIDE, 2,2'-(1,2-DIAZENEDIYL)BIS[N-(2-HYDROXYETHYL)-2-METHYL-", "inchikey": "WVFLGSMUPMVNTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24N4O4/c1-11(2,9(19)13-5-7-17)15-16-12(3,4)10(20)14-6-8-18/h17-18H,5-8H2,1-4H3,(H,13,19)(H,14,20)/b16-15-", "smiles": "CC(C)(N=NC(C)(C)C(=O)NCCO)C(=O)NCCO"}, {"compound_id": 3251043, "pref_name": "4-[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AZO]-3-HYDROXY-N-PHENYLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "PGNMEOJOGNIVGT-UHFFFAOYSA-N", "inchi": "InChI=1/C31H19N3O4/c35-28-21-13-6-7-14-22(21)29(36)26-23(28)15-8-16-25(26)33-34-27-20-12-5-4-9-18(20)17-24(30(27)37)31(38)32-19-10-2-1-3-11-19/h1-17,37H,(H,32,38)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC4=CC=CC=5C(=O)C=6C=CC=CC6C(=O)C45)=C2O"}, {"compound_id": 3200195, "pref_name": "(PENTABROMOPHENYL)METHYL ACRYLATE", "inchikey": "GRKDVZMVHOLESV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5Br5O2/c1-2-5(16)17-3-4-6(11)8(13)10(15)9(14)7(4)12/h2H,1,3H2", "smiles": "Brc1c(Br)c(Br)c(COC(=O)C=C)c(Br)c1Br"}, {"compound_id": 3194095, "pref_name": "2-ETHYLHEXYL CYANOACETATE", "inchikey": "ZNYBQVBNSXLZNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19NO2/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)CC#N"}, {"compound_id": 3247005, "pref_name": "2-METHYL-4-PHENYLPENTANOL", "inchikey": "SXGYZCMGVZKIPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-10(9-13)8-11(2)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3", "smiles": "CC(CO)CC(C)c1ccccc1"}, {"compound_id": 3239244, "pref_name": "4-(ETHYLAMINOMETHYL)-7-METHOXYCOUMARIN", "inchikey": "WPZFUQQBKHILMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO3/c1-3-14-8-9-6-13(15)17-12-7-10(16-2)4-5-11(9)12/h4-7,14H,3,8H2,1-2H3", "smiles": "CCNCc1cc(=O)oc2cc(ccc12)OC"}, {"compound_id": 3208130, "pref_name": "P-NITROPHENYL \u00df-D-MANNOPYRANOSIDE", "inchikey": "IFBHRQDFSNCLOZ-LDMBFOFVSA-N", "inchi": "InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2", "smiles": "OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3437513, "pref_name": "5-CHLORO-3-{3-[4-(3-CHLOROPHENYL)PIPERAZIN-1-YL]PROPYL}-1,3-BENZOXAZOL-2(3H)-ONE", "inchikey": "BFYOIXVTVHSARK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21Cl2N3O2/c21-15-3-1-4-17(13-15)24-11-9-23(10-12-24)7-2-8-25-18-14-16(22)5-6-19(18)27-20(25)26/h1,3-6,13-14H,2,7-12H2", "smiles": "Clc1cccc(c1)N2CCN(CCCN3C(=O)Oc4ccc(Cl)cc34)CC2"}, {"compound_id": 3228774, "pref_name": "3,4-DIMETHYL-BENZENEACETALDEHYDE", "inchikey": "ZEDGDXNOJMGMMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-8-3-4-10(5-6-11)7-9(8)2/h3-4,6-7H,5H2,1-2H3", "smiles": "Cc1ccc(CC=O)cc1C"}, {"compound_id": 3438244, "pref_name": "(E)-3-(4-NITRO-PHENYL)-1-(1H-PYRROL-2-YL)PROP-2-EN-1-ONE ", "inchikey": "RDZZZADNNPRXEZ-VMPITWQZSA-N", "inchi": "InChI=1S/C13H10N2O3/c16-13(12-2-1-9-14-12)8-5-10-3-6-11(7-4-10)15(17)18/h1-9,14H/b8-5+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\C(=O)c2ccc[nH]2)cc1"}, {"compound_id": 3249707, "pref_name": "3-HYDROXY-4-[[4-[6-[[2-HYDROXY-3-[(PHENYLAMINO)CARBONYL]NAPHTHYL]AZO]BENZOXAZOL-2-YL]-2-METHYLPHENYL]AZO]-N-PHENYLNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "DJYUBRZHKRDCSU-UHFFFAOYSA-N", "inchi": "InChI=1/C48H33N7O5/c1-28-24-31(20-22-39(28)53-55-43-36-19-11-9-13-30(36)26-38(45(43)57)47(59)50-33-16-6-3-7-17-33)48-51-40-23-21-34(27-41(40)60-48)52-54-42-35-18-10-8-12-29(35)25-37(44(42)56)46(58)49-32-14-4-2-5-15-32/h2-27,56-57H,1H3,(H,49,58)(H,50,59)", "smiles": "O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC=4C=CC=5N=C(OC5C4)C6=CC=C(N=NC7=C(O)C(=CC=8C=CC=CC87)C(=O)NC=9C=CC=CC9)C(=C6)C)=C2O"}, {"compound_id": 3255688, "pref_name": "4-METHYLPHENANTHRENE", "inchikey": "LOCGAKKLRVLQAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12/c1-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(11)13/h2-10H,1H3", "smiles": "Cc1cccc2ccc3ccccc3c12"}, {"compound_id": 3249387, "pref_name": "(R*,R*)-(1)-2-AMINO-1-(P-(METHYLTHIO)PHENYL)PROPANE-1,3-DIOL", "inchikey": "IULJJGJXIGQINK-NXEZZACHSA-N", "inchi": "InChI=1S/C10H15NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/t9-,10+/m1/s1", "smiles": "CSc1ccc(cc1)C(O)C(N)CO"}, {"compound_id": 3223318, "pref_name": "MONOIODOTHYRONINE", "inchikey": "SXQVOFSDWXYIRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)", "smiles": "NC(Cc1ccc(Oc2ccc(O)cc2)c(I)c1)C(O)=O"}, {"compound_id": 3246050, "pref_name": "(4Z)-4-DECENAL", "inchikey": "CWRKZMLUDFBPAO-SREVYHEPSA-N", "inchi": "InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6-", "smiles": "CCCC=CC=CCCCO"}, {"compound_id": 3217795, "pref_name": "2-FURANCARBOXALDEHYDE, 5-(METHOXYMETHYL)-", "inchikey": "ASHVULSQMDWKFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3", "smiles": "COCc1ccc(C=O)o1"}, {"compound_id": 3201332, "pref_name": "NIFLUMIC ACID MET 34 -441", "inchikey": "BYWBZPXTFXLFNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N2O8S2/c14-13(15,16)8-3-1-4-9(7-8)18(27(20,21)22)11-10(5-2-6-17-11)12(19)26-28(23,24)25/h1-7H,(H,20,21,22)(H,23,24,25)", "smiles": "FC(F)(c1cc(N(S(=O)(O)=O)c2ncccc2C(OS(=O)(O)=O)=O)ccc1)F"}, {"compound_id": 3460342, "pref_name": "2-(P-TOLYLCARBAMOYLMETHYLTHIO)-5-METHYL-4-OXO-3-PHENYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "QPRKZFAMIJOIET-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N4O3S2/c1-13-8-10-15(11-9-13)25-17(28)12-31-23-26-21-18(14(2)19(32-21)20(24)29)22(30)27(23)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H2,24,29)(H,25,28)", "smiles": "Cc1ccc(NC(=O)CSC2=Nc3sc(C(=O)N)c(C)c3C(=O)N2c4ccccc4)cc1"}, {"compound_id": 3248474, "pref_name": "3-(METHOXYDIMETHYLSILYL)PROPANETHIOL", "inchikey": "DQMRXALBJIVORP-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16OSSi/c1-7-9(2,3)6-4-5-8/h8H,4-6H2,1-3H3", "smiles": "SCCC[Si](OC)(C)C"}, {"compound_id": 3220725, "pref_name": "2-METHOXYETHYL 4-[[4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-3-BROMO-5-NITROBENZOATE", "inchikey": "RVDDORUQEHYZBF-UHFFFAOYSA-N", "inchi": "InChI=1/C20H23BrN4O7/c1-31-10-11-32-20(28)14-12-17(21)19(18(13-14)25(29)30)23-22-15-2-4-16(5-3-15)24(6-8-26)7-9-27/h2-5,12-13,26-27H,6-11H2,1H3", "smiles": "O=C(OCCOC)C1=CC(Br)=C(N=NC2=CC=C(C=C2)N(CCO)CCO)C(=C1)[N+](=O)[O-]"}, {"compound_id": 3454410, "pref_name": "N-(1-(4-CHLORO-2-METHOXYPHENYL)ETHYL)-2-CYANO-3,3-DIMETHYLPENT-4-ENAMIDE", "inchikey": "HOOXADQKKTZKLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClN2O2/c1-6-17(3,4)14(10-19)16(21)20-11(2)13-8-7-12(18)9-15(13)22-5/h6-9,11,14H,1H2,2-5H3,(H,20,21)", "smiles": "COc1cc(Cl)ccc1C(C)NC(=O)C(C#N)C(C)(C)C=C"}, {"compound_id": 3240715, "pref_name": "3-AMINO-1-[3-(TRIFLUOROMETHYL)-6,8-DIHYDRO-5H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7-YL]-4-(2,4,5-TRIFLUOROPHENYL)BUT-2-EN-1-ONE", "inchikey": "RLSFDUAUKXKPCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4-6H,1-3,7,23H2", "smiles": "NC(Cc1cc(F)c(F)cc1F)=CC(=O)N1CCn2c(C1)nnc2C(F)(F)F"}, {"compound_id": 3428965, "pref_name": "2,5-DICHLORO-3,6-BIS(2-METHYLAZIRIDIN-1-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "OKDXDGSMWHKQBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12Cl2N2O2/c1-5-3-15(5)9-7(13)12(18)10(8(14)11(9)17)16-4-6(16)2/h5-6H,3-4H2,1-2H3", "smiles": "CC1CN1C2=C(Cl)C(=O)C(=C(Cl)C2=O)N3CC3C"}, {"compound_id": 2319240, "pref_name": "INFIGRATINIB", "inchikey": "QADPYRIHXKWUSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)", "smiles": "CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1"}, {"compound_id": 2318808, "pref_name": "RIPRETINIB", "inchikey": "CEFJVGZHQAGLHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21BrFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33)", "smiles": "CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21"}, {"compound_id": 2318799, "pref_name": "MANITIMUS", "inchikey": "OQUXVPJVBSENGK-QXMHVHEDSA-N", "inchi": "InChI=1S/C14H10F3N3O2/c15-14(16,17)9-3-5-10(6-4-9)20-13(22)11(8-19)12(21)2-1-7-18/h3-6,21H,1-2H2,(H,20,22)/b12-11-", "smiles": "N#CCC/C(O)=C(\\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1"}, {"compound_id": 3234406, "pref_name": "DISODIUM 4,4'-BIS[4,6-BIS[[3-[2-(2-HYDROXYETHOXY)ETHOXY]PROPYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "RJGUDBGJXDLDCZ-AATRIKPKSA-N", "inchi": "InChI=1S/C48H76N12O18S2/c61-15-23-75-31-27-71-19-1-11-49-43-55-44(50-12-2-20-72-28-32-76-24-16-62)58-47(57-43)53-39-9-7-37(41(35-39)79(65,66)67)5-6-38-8-10-40(36-42(38)80(68,69)70)54-48-59-45(51-13-3-21-73-29-33-77-25-17-63)56-46(60-48)52-14-4-22-74-30-34-78-26-18-64/h5-10,35-36,61-64H,1-4,11-34H2,(H,65,66,67)(H,68,69,70)(H3,49,50,53,55,57,58)(H3,51,52,54,56,59,60)/b6-5+", "smiles": "[Na+].[Na+].OCCOCCOCCCNc1nc(NCCCOCCOCCO)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCCOCCOCCO)nc(NCCCOCCOCCO)n4)cc3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O)n1"}, {"compound_id": 3254918, "pref_name": "S-(CARBOXYMETHYL)-D-CYSTEINE", "inchikey": "GBFLZEXEOZUWRN-GSVOUGTGSA-N", "inchi": "InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1", "smiles": "N[C@H](CSCC(O)=O)C(O)=O"}, {"compound_id": 3197482, "pref_name": "4-HYDROXY-3-NITROBENZOIC ACID", "inchikey": "QRYSWXFQLFLJTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)", "smiles": "OC(=O)c1cc(c(O)cc1)[N+](=O)[O-]"}, {"compound_id": 3459042, "pref_name": "2'-HYDROXYBENZALDEHYDE-THIOSEMICARBAZONE", "inchikey": "OHNSRYBTSVDDKA-YHYXMXQVSA-N", "inchi": "InChI=1S/C8H9N3OS/c9-8(13)11-10-5-6-3-1-2-4-7(6)12/h1-5,12H,(H3,9,11,13)/b10-5-", "smiles": "NC(=S)N\\N=C/c1ccccc1O"}, {"compound_id": 2124208, "pref_name": "HYDROCORTISONE CYPIONATE", "inchikey": "DLVOSEUFIRPIRM-KAQKJVHQSA-N", "inchi": "InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1", "smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1"}, {"compound_id": 3454078, "pref_name": "N-(2,3-DICHLOROPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "DHGMJVYHGASHQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10Cl2N2O/c1-2-14-13-6-12-8-5-3-4-7(10)9(8)11/h3-6H,2H2,1H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1cccc(Cl)c1Cl"}, {"compound_id": 3244666, "pref_name": "N-((5,5-DIMETHYL-2,4-DIOXOIMIDAZOLIDIN-1-YL)METHYL)ACRYLAMIDE", "inchikey": "OGGUODYHPHOMBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O3/c1-4-6(13)10-5-12-8(15)11-7(14)9(12,2)3/h4H,1,5H2,2-3H3,(H,10,13)(H,11,14,15)", "smiles": "CC1(C)N(CNC(=O)C=C)C(=O)NC1=O"}, {"compound_id": 3200549, "pref_name": "METHYL 2-AMINO-5-BROMOBENZOATE", "inchikey": "QVNYNHCNNGKULA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8BrNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3", "smiles": "COC(=O)c1cc(Br)ccc1N"}, {"compound_id": 3254453, "pref_name": "BENZOYL CHLORIDE, 2,5-DICHLORO-", "inchikey": "RSINFFVFOTUDEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3Cl3O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H", "smiles": "ClC(=O)c1c(Cl)ccc(Cl)c1"}, {"compound_id": 3429139, "pref_name": "3-(BENZYLAMINO)-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE ", "inchikey": "YFSPSGDQLALUGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O2/c23-18-16(14-11-20-15-9-5-4-8-13(14)15)17(19(24)22-18)21-10-12-6-2-1-3-7-12/h1-9,11,20H,10H2,(H2,21,22,23,24)", "smiles": "O=C1NC(=O)C(=C1NCc2ccccc2)c3c[nH]c4ccccc34"}, {"compound_id": 3246944, "pref_name": "N-METHYL-4-[[4,4,5,5,5-PENTAFLUORO-3-(PENTAFLUOROETHYL)-1,2,3-TRIS(TRIFLUOROMETHYL)-1-PENTENYL]OXY]-N-[2-(PHOSPHONOOXY)ETHYL]BENZENESULFONAMIDE", "inchikey": "PUQQCLQURHMROM-ZHACJKMWSA-N", "inchi": "InChI=1S/C19H13F19NO7PS/c1-39(6-7-45-47(40,41)42)48(43,44)9-4-2-8(3-5-9)46-11(14(23,24)25)10(13(20,21)22)12(17(30,31)32,15(26,27)18(33,34)35)16(28,29)19(36,37)38/h2-5H,6-7H2,1H3,(H2,40,41,42)/b11-10+", "smiles": "C1=CC(=CC=C1[S](=O)(=O)N(CCO[P](=O)(O)O)C)OC(=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3240993, "pref_name": "1-METHYL-2-(P-TOLYL)PIPERIDINE", "inchikey": "DIKJIWPPCARJJK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-11-6-8-12(9-7-11)13-5-3-4-10-14(13)2/h6-9,13H,3-5,10H2,1-2H3", "smiles": "C=1C=C(C=CC1C)C2N(C)CCCC2"}, {"compound_id": 3216010, "pref_name": "N-(1-(6-CHLORO-2,4-XYLYL)-5-OXO-2-PYRAZOLIN-3-YL)-2-(3-PENTADECYLPHENOXY)BUTYRAMIDE", "inchikey": "YVJFRAPRCAGGMR-UHFFFAOYSA-N", "inchi": "InChI=1/C36H52ClN3O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-29-21-19-22-30(25-29)43-32(6-2)36(42)38-33-26-34(41)40(39-33)35-28(4)23-27(3)24-31(35)37/h19,21-25,32H,5-18,20,26H2,1-4H3,(H,38,39,42)", "smiles": "O=C(N=C1NN(C(=O)C1)C2=C(Cl)C=C(C=C2C)C)C(OC3=CC=CC(=C3)CCCCCCCCCCCCCCC)CC"}, {"compound_id": 3442480, "pref_name": "5-SEC-BUTOXY-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE", "inchikey": "NJTPFBVLRXJXJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23ClN4O3/c1-3-12(2)25-16-7-5-14(22(23)24)17-20(8-9-21(16)17)11-13-4-6-15(18)19-10-13/h4,6,10,12,16H,3,5,7-9,11H2,1-2H3", "smiles": "CCC(C)OC1CCC(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-]"}, {"compound_id": 3459572, "pref_name": "6-(2-MORPHOLINOETHYL)-5H-PYRROLO[3,4-B]PYRAZINE-5,7(6H)-DIONE", "inchikey": "PNHVQSRPZBDDAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O3/c17-11-9-10(14-2-1-13-9)12(18)16(11)4-3-15-5-7-19-8-6-15/h1-2H,3-8H2", "smiles": "O=C1N(CCN2CCOCC2)C(=O)c3nccnc13"}, {"compound_id": 3234629, "pref_name": "2-METHYLPENTYLAMINE", "inchikey": "WNDXRJBYZOSNQO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H15N/c1-3-4-6(2)5-7/h6H,3-5,7H2,1-2H3", "smiles": "NCC(C)CCC"}, {"compound_id": 3431454, "pref_name": "N-(2-CHLOROPHENYL)-4-(4-METHOXYPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "VRZJGKUUHKTNLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O3/c1-11-16(18(24)22-15-6-4-3-5-14(15)20)17(23-19(25)21-11)12-7-9-13(26-2)10-8-12/h3-10,17H,1-2H3,(H,22,24)(H2,21,23,25)", "smiles": "COc1ccc(cc1)C2NC(=O)NC(=C2C(=O)Nc3ccccc3Cl)C"}, {"compound_id": 3236275, "pref_name": "(2E)-3-BENZYL-2-(NITROMETHYLIDENE)-1,3-THIAZOLIDINE", "inchikey": "TULKOBWQIRTXSH-PKNBQFBNSA-N", "inchi": "InChI=1S/C11H12N2O2S/c14-13(15)9-11-12(6-7-16-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2/b11-9+", "smiles": "[O-][N+](=O)C=C1SCCN1CC1=CC=CC=C1"}, {"compound_id": 2126093, "pref_name": "BUPARLISIB", "inchikey": "CWHUFRVAEUJCEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)", "smiles": "Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1"}, {"compound_id": 3241842, "pref_name": "2-METHYL-4-(1-PHENYLETHYL)-1,3-DIOXOLANE", "inchikey": "UJOYYIGQEPKOBI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-9(11-6-4-3-5-7-11)12-8-13-10(2)14-12/h3-7,9-10,12H,8H2,1-2H3", "smiles": "O1CC(OC1C)C(C=2C=CC=CC2)C"}, {"compound_id": 3210812, "pref_name": "2-{[(4-CHLORO-3-METHOXYPYRIDIN-2-YL)METHYL]SULFANYL}-6-(DIFLUOROMETHOXY)-1H-BENZIMIDAZOLE", "inchikey": "SEHIARBDRGKABK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClF2N3O2S/c1-22-13-9(16)4-5-19-12(13)7-24-15-20-10-3-2-8(23-14(17)18)6-11(10)21-15/h2-6,14H,7H2,1H3,(H,20,21)", "smiles": "COc1c(Cl)ccnc1CSc1nc2ccc(OC(F)F)cc2[nH]1"}, {"compound_id": 3448190, "pref_name": "N-(4-CHLOROBENZYL)-4,6-DIMETHYL-1,3,5-TRIAZIN-2-AMINE", "inchikey": "YBELYWWKUXJBNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13ClN4/c1-8-15-9(2)17-12(16-8)14-7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3,(H,14,15,16,17)", "smiles": "Cc1nc(C)nc(NCc2ccc(Cl)cc2)n1"}, {"compound_id": 3443941, "pref_name": "N-(5-(BENZYLSULFONYL)-1,3,4-THIADIAZOL-2-YL)-2-METHYLQUINOLINE-4-CARBOXAMIDE", "inchikey": "KNNDOMWGVNUYFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O3S2/c1-13-11-16(15-9-5-6-10-17(15)21-13)18(25)22-19-23-24-20(28-19)29(26,27)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,22,23,25)", "smiles": "Cc1cc(C(=O)Nc2nnc(s2)S(=O)(=O)Cc3ccccc3)c4ccccc4n1"}, {"compound_id": 3252213, "pref_name": "UNDECANAL, 2-METHYLENE-", "inchikey": "PVDIIWUJHVIZTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11H,2-10H2,1H3", "smiles": "CCCCCCCCCC(=C)C=O"}, {"compound_id": 3457000, "pref_name": "O,O'-DIMETHYL ALPHA-(2,4,5-TRICHLOROPHENOXYACETOXY)-ALPHA-(THIEN-2-YL)-METHYLPHOSPHONATE", "inchikey": "QIDZWBRLXUCDPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14Cl3O6PS/c1-21-25(20,22-2)15(13-4-3-5-26-13)24-14(19)8-23-12-7-10(17)9(16)6-11(12)18/h3-7,15H,8H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1cc(Cl)c(Cl)cc1Cl)c2cccs2"}, {"compound_id": 3256396, "pref_name": "TETRASODIUM N-(3-CARBOXYL-1-SULFOPROPYL)-N-STEARYL ASPARTATE", "inchikey": "XZPMQCKVOWVETG-UHFFFAOYNA-J", "inchi": "InChI=1S/C26H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(25(31)32)19-24(29)30)23(28)20-22(26(33)34)38(35,36)37/h21-22H,2-20H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37)/t21-,22-/m0/s1", "smiles": "[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCCCCCCCCN(C(CC(=O)[O-])C(=O)[O-])C(=O)CC(C(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3205910, "pref_name": "1,2,3,4,7-PENTACHLORODIBENZOFURAN", "inchikey": "DOJZTBGOWIYFAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-2-5-6(3-4)18-12-7(5)8(14)9(15)10(16)11(12)17/h1-3H", "smiles": "ClC1=CC=C2C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)=C1"}, {"compound_id": 3202980, "pref_name": "AMMONIUM SULFATE", "inchikey": "BFNBIHQBYMNNAN-UHFFFAOYSA-N", "inchi": "InChI=1/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)", "smiles": "[NH4+].[NH4+].[O-]S(=O)(=O)[O-]"}, {"compound_id": 3440131, "pref_name": "5-((4-BENZHYDRYLPIPERAZIN-1-YL)METHYL)-3,3-DIETHYLDIHYDROFURAN-2(3H)-ONE", "inchikey": "GKRYVZUPOJHWIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34N2O2/c1-3-26(4-2)19-23(30-25(26)29)20-27-15-17-28(18-16-27)24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,23-24H,3-4,15-20H2,1-2H3", "smiles": "CCC1(CC)CC(CN2CCN(CC2)C(c3ccccc3)c4ccccc4)OC1=O"}, {"compound_id": 3429100, "pref_name": "(S,R)-MEFLOQUINE", "inchikey": "XEEQGYMUWCZPDN-DOMZBBRYSA-N", "inchi": "InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1", "smiles": "O[C@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F"}, {"compound_id": 2125198, "pref_name": "SAFINAMIDE MESYLATE", "inchikey": "YKOCHIUQOBQIAC-YDALLXLXSA-N", "inchi": "InChI=1S/C17H19FN2O2.CH4O3S/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14;1-5(2,3)4/h2-9,12,20H,10-11H2,1H3,(H2,19,21);1H3,(H,2,3,4)/t12-;/m0./s1", "smiles": "CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O"}, {"compound_id": 3247045, "pref_name": "17-HYDROXY-3,6,9,12,15-PENTAOXAHEPTADECYL OCTANOATE", "inchikey": "CATXIOKXPWLCCI-UHFFFAOYSA-N", "smiles": "CCCCCCCC(=O)OCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3451804, "pref_name": "3,3'-(METHYLENEDI-1,4-PHENYLENE)BIS{4-[(4-PHENYLPIPERAZIN-1-YL)METHYL]SYDNONE}", "inchikey": "LNDUUFQJISAXGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H40N8O4/c48-38-36(28-42-19-23-44(24-20-42)32-7-3-1-4-8-32)46(40-50-38)34-15-11-30(12-16-34)27-31-13-17-35(18-14-31)47-37(39(49)51-41-47)29-43-21-25-45(26-22-43)33-9-5-2-6-10-33/h1-18H,19-29H2", "smiles": "[O-]c1on[n+](c1CN2CCN(CC2)c3ccccc3)c4ccc(Cc5ccc(cc5)[n+]6noc([O-])c6CN7CCN(CC7)c8ccccc8)cc4"}, {"compound_id": 3254350, "pref_name": "EPTAPIRONE", "inchikey": "NMYAHEULKSYAPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N7O2/c1-20-14(24)13-19-23(16(20)25)8-3-2-7-21-9-11-22(12-10-21)15-17-5-4-6-18-15/h4-6,13H,2-3,7-12H2,1H3", "smiles": "CN1C(=O)C=NN(CCCCN2CCN(CC2)c3ncccn3)C1=O"}, {"compound_id": 3236865, "pref_name": "PHENAZEPAM", "inchikey": "CGMJQQJSWIRRRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)", "smiles": "c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)Br)Cl"}, {"compound_id": 3218810, "pref_name": "LINOPIRDINE", "inchikey": "YEJCDKJIEMIWRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2", "smiles": "O=C1N(c2ccccc2)c3ccccc3C1(Cc4ccncc4)Cc5ccncc5"}, {"compound_id": 3253948, "pref_name": "2,4,6-TRIFLUORO-1,3,5-TRIAZINE", "inchikey": "VMKJWLXVLHBJNK-UHFFFAOYSA-N", "inchi": "InChI=1/C3F3N3/c4-1-7-2(5)9-3(6)8-1", "smiles": "FC=1N=C(F)N=C(F)N1"}, {"compound_id": 3206686, "pref_name": "THIOBIS(ACETOHYDRAZIDE)", "inchikey": "CYCRXXDVTXKJSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N4O2S/c5-7-3(9)1-11-2-4(10)8-6/h1-2,5-6H2,(H,7,9)(H,8,10)", "smiles": "NNC(=O)CSCC(=O)NN"}, {"compound_id": 3256285, "pref_name": "1-CYCLOPENTENE-1-PROPANOL, .BETA.,.BETA.,2-TRIMETHYL-5-(1-METHYLETHENYL)-, 1-PROPANOATE", "inchikey": "RWSDULKUTPNPMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28O2/c1-7-16(18)19-11-17(5,6)10-15-13(4)8-9-14(15)12(2)3/h14H,2,7-11H2,1,3-6H3", "smiles": "CCC(=O)OCC(C)(C)CC1=C(C)CCC1C(C)=C"}, {"compound_id": 3202336, "pref_name": "2-[(4-CHLOROPHENYL)SULFANYL]ANILINE", "inchikey": "JZLUOCTZACJYNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClNS/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8H,14H2", "smiles": "Nc1ccccc1Sc1ccc(Cl)cc1"}, {"compound_id": 3231364, "pref_name": "ETHYL N-METHYLANTHRANILATE", "inchikey": "WBSWYVBUGLBCOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-3-13-10(12)8-6-4-5-7-9(8)11-2/h4-7,11H,3H2,1-2H3", "smiles": "CCOC(=O)c1c(NC)cccc1"}, {"compound_id": 3225649, "pref_name": "CHABAZITE (CALCIUM ALUMINIUM SILICATE)", "inchikey": "NFQFNSMNZRJRAI-UHFFFAOYSA-N", "inchi": "InChI=1S/2Al.Ca.2O5Si2.6H2O.2O/c;;;2*1-6(2)5-7(3)4;;;;;;;;/h;;;;;6*1H2;;/q2*+2;;2*-2;;;;;;;;", "smiles": "O.O.O.O.O.O.O=[Si]1O[Al](O[Ca]O[Al]2O[Si](=O)O[Si](=O)O2)O[Si](=O)O1"}, {"compound_id": 3429792, "pref_name": "3,3'-METHYLENEBIS(4,7-DIHYDROXY-2H-CHROMEN-2-ONE)", "inchikey": "ZCRYILRCCBOILO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O8/c20-8-1-3-10-14(5-8)26-18(24)12(16(10)22)7-13-17(23)11-4-2-9(21)6-15(11)27-19(13)25/h1-6,20-23H,7H2", "smiles": "OC1=C(CC2=C(O)c3ccc(O)cc3OC2=O)C(=O)Oc4cc(O)ccc14"}, {"compound_id": 3449987, "pref_name": "4-(4-TERT-BUTYLPHENOXY)-N-(2-(4,5-DIMETHOXY-2-METHYL-3,6-DIOXOCYCLOHEXA-1,4-DIENYL)ETHYL)-N-METHYLBENZAMIDE", "inchikey": "XIHXDZDCIKVGLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H33NO6/c1-18-23(25(32)27(35-7)26(34-6)24(18)31)16-17-30(5)28(33)19-8-12-21(13-9-19)36-22-14-10-20(11-15-22)29(2,3)4/h8-15H,16-17H2,1-7H3", "smiles": "COC1=C(OC)C(=O)C(=C(C)C1=O)CCN(C)C(=O)c2ccc(Oc3ccc(cc3)C(C)(C)C)cc2"}, {"compound_id": 3245309, "pref_name": "2,2-DIMETHYL-2H-PYRIDO(3,2-B)-1,4-OXAZIN-3(4H)-ONE", "inchikey": "DMLNXUUGRSBBBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O2/c1-9(2)8(12)11-7-6(13-9)4-3-5-10-7/h3-5H,1-2H3,(H,10,11,12)", "smiles": "CC1(C)Oc2c(NC1=O)nccc2"}, {"compound_id": 3261998, "pref_name": "3,3,4,4,4-PENTAFLUOROBUT-1-ENE", "inchikey": "IZHPSCJEIFFRLN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H3F5/c1-2-3(5,6)4(7,8)9/h2H,1H2", "smiles": "FC(F)(F)C(F)(F)C=C"}, {"compound_id": 3454573, "pref_name": "DIALLYLDIMETHYLAMMONIUM(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "PTPDHHIAFPJIAQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H6Cl2O3.C8H16N/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-5-7-9(3,4)8-6-2/h1-3H,4H2,(H,11,12);5-6H,1-2,7-8H2,3-4H3/q;+1/p-1", "smiles": "C[N+](C)(CC=C)CC=C.[O-]C(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3233947, "pref_name": "[[[[3-(AMINOMETHYL)PHENYL]METHYL]AMINO]METHYL]PHENOL", "inchikey": "JCYUGANPTPZBBO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H18N2O/c16-9-12-4-3-5-13(8-12)10-17-11-14-6-1-2-7-15(14)18/h1-8,17-18H,9-11,16H2", "smiles": "OC=1C=CC=CC1CNCC=2C=CC=C(C2)CN"}, {"compound_id": 3428408, "pref_name": "N-BUTYL-3-[3-BUTYL-4-(3-FLUORO-2'-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-4-CHLORO-BENZAMIDE ", "inchikey": "SVFINWJPPDSGLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H41ClFN5O6S/c1-6-8-14-31-39-42(29-21-24(17-18-27(29)36)32(43)38-19-9-7-2)34(45)41(31)22-25-16-15-23(20-28(25)37)26-12-10-11-13-30(26)49(46,47)40-33(44)48-35(3,4)5/h10-13,15-18,20-21H,6-9,14,19,22H2,1-5H3,(H,38,43)(H,40,44)", "smiles": "CCCCNC(=O)c1ccc(Cl)c(c1)N2N=C(CCCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O"}, {"compound_id": 3247172, "pref_name": "(ISOBUTOXYMETHYL)OXIRANE", "inchikey": "AQKDMKKMCVJJTC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O2/c1-6(2)3-8-4-7-5-9-7/h6-7H,3-5H2,1-2H3", "smiles": "O(CC1OC1)CC(C)C"}, {"compound_id": 3240081, "pref_name": "METHANONE, [5-CHLORO-2-(METHYLAMINO)PHENYL]PHENYL-", "inchikey": "WPNMLCMTDCANOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO/c1-16-13-8-7-11(15)9-12(13)14(17)10-5-3-2-4-6-10/h2-9,16H,1H3", "smiles": "CNc1c(cc(Cl)cc1)C(=O)c1ccccc1"}, {"compound_id": 3458096, "pref_name": "2-(4-((4-(4-CHLOROPHENYL)-2-METHYLPYRIMIDIN-5-YL)METHOXY)-2-FLUOROPHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID", "inchikey": "DOEJXVPWGCWZNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H28ClFN4O3/c1-19-35-17-22(30(36-19)20-7-10-23(33)11-8-20)18-41-25-12-13-26(27(34)16-25)31-37-28-15-21(32(39)40)9-14-29(28)38(31)24-5-3-2-4-6-24/h7-17,24H,2-6,18H2,1H3,(H,39,40)", "smiles": "Cc1ncc(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c(n1)c6ccc(Cl)cc6"}, {"compound_id": 2323689, "pref_name": "AFP-464", "inchikey": "FGBVBMVABCVDKQ-CKUXDGONSA-N", "inchi": "InChI=1S/C24H27F3N4O3.2CH4O3S/c1-12-20(26)22(30)19-17(32)11-18(34-23(19)21(12)27)13-7-8-16(14(25)10-13)31-24(33)15(29)6-4-2-3-5-9-28;2*1-5(2,3)4/h7-8,10-11,15H,2-6,9,28-30H2,1H3,(H,31,33);2*1H3,(H,2,3,4)/t15-;;/m0../s1", "smiles": "CS(=O)(=O)O.CS(=O)(=O)O.Cc1c(F)c(N)c2c(=O)cc(-c3ccc(NC(=O)[C@@H](N)CCCCCCN)c(F)c3)oc2c1F"}, {"compound_id": 3238239, "pref_name": "FLUNAMINE", "inchikey": "BBEDRGWUDRUNQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15F2NO/c16-13-5-1-11(2-6-13)15(19-10-9-18)12-3-7-14(17)8-4-12/h1-8,15H,9-10,18H2", "smiles": "NCCOC(c1ccc(F)cc1)c2ccc(F)cc2"}, {"compound_id": 3213461, "pref_name": "QUATERNIUM-22", "inchikey": "GXXUNNMUTUOPQS-UHFFFAOYSA-O", "inchi": "InChI=1S/C13H28N2O7.ClH/c1-15(2,6-7-16)5-3-4-14-13(22)12(21)11(20)10(19)9(18)8-17;/h9-12,16-21H,3-8H2,1-2H3;1H/t9-,10-,11+,12-;/m1./s1", "smiles": "[Cl-].C[N+](C)(CCO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3443066, "pref_name": "1-(4-(1,1-DIOXOBENZO[D]ISOTHIAZOL-3-YLAMINO)PHENYLSULFONYL)GUANIDINE", "inchikey": "XGXQUKHCLZBZFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N5O4S2/c15-14(16)19-24(20,21)10-7-5-9(6-8-10)17-13-11-3-1-2-4-12(11)25(22,23)18-13/h1-8H,(H,17,18)(H4,15,16,19)", "smiles": "NC(=N)NS(=O)(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc23)cc1"}, {"compound_id": 3233209, "pref_name": "N2-ETHYLPYRIDINE-2,5-DIAMINE", "inchikey": "SIFUZPJRTJXWBE-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11N3/c1-2-9-7-4-3-6(8)5-10-7/h3-5H,2,8H2,1H3,(H,9,10)", "smiles": "N=1C=C(N)C=CC1NCC"}, {"compound_id": 3224352, "pref_name": "2,4,6-TRIBROMOPHENYL METHACRYLATE", "inchikey": "HAYWJKBZHDIUPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Br3O2/c1-5(2)10(14)15-9-7(12)3-6(11)4-8(9)13/h3-4H,1H2,2H3", "smiles": "CC(=C)C(=O)Oc1c(Br)cc(Br)cc1Br"}, {"compound_id": 3427545, "pref_name": "2-(2,4-DIHYDROXYPHENYL)-7-HYDROXY-8-(5-HYDROXY-5-METHYL-2-(PROP-1-EN-2-YL)HEXYL)-5-METHOXYCHROMAN-4-ONE", "inchikey": "XMUPAAIHKAIUSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3", "smiles": "COc1cc(O)c(CC(CCC(C)(C)O)C(=C)C)c2OC(CC(=O)c12)c3ccc(O)cc3O"}, {"compound_id": 3251669, "pref_name": "AMINES, TALLOW, 6+5 EO (R=H)", "inchikey": "DJASTFYUKBDJSE-UHFFFAOYSA-N", "smiles": "OCCOCCOCCOCCOCCOCCNCCOCCOCCOCCOCCO"}, {"compound_id": 3447033, "pref_name": "N-ALLYL-2,2-DICHLOROACETAMIDE", "inchikey": "QEVQAUWGMNGRTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7Cl2NO/c1-2-3-8-5(9)4(6)7/h2,4H,1,3H2,(H,8,9)", "smiles": "ClC(Cl)C(=O)NCC=C"}, {"compound_id": 2323709, "pref_name": "CAPROMORELIN", "inchikey": "KVLLHLWBPNCVNR-SKCUWOTOSA-N", "inchi": "InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1", "smiles": "CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O"}, {"compound_id": 3257708, "pref_name": "1,2-EPOXYBUTANE", "inchikey": "RBACIKXCRWGCBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3", "smiles": "CCC1CO1"}, {"compound_id": 3206205, "pref_name": "OXASULFURON", "inchikey": "IOXAXYHXMLCCJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)", "smiles": "Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC3COC3)C"}, {"compound_id": 2324365, "pref_name": "SGS-742", "inchikey": "ONNMDRQRSGKZCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)", "smiles": "CCCCP(=O)(O)CCCN"}, {"compound_id": 3214960, "pref_name": "MEROPENEM TRIHYDRATE", "inchikey": "CTUAQTBUVLKNDJ-OBZXMJSBSA-N", "inchi": "InChI=1S/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8-,9+,10+,11-,12-;;;/m1.../s1", "smiles": "C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O.O.O.O"}, {"compound_id": 3450225, "pref_name": "METHOXYPHENONE", "inchikey": "BWPYBAJTDILQPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O2/c1-11-5-4-6-13(9-11)16(17)14-7-8-15(18-3)12(2)10-14/h4-10H,1-3H3", "smiles": "COc1ccc(cc1C)C(=O)c2cccc(C)c2"}, {"compound_id": 3242517, "pref_name": "TRIMETHYLOLMETHANE", "inchikey": "SFRDXVJWXWOTEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O3/c5-1-4(2-6)3-7/h4-7H,1-3H2", "smiles": "OCC(CO)CO"}, {"compound_id": 3250048, "pref_name": "2,2,2-TRIFLUOROETHYLHYDRAZINE", "inchikey": "OPMFFAOEPFATTG-UHFFFAOYSA-N", "inchi": "InChI=1/C2H5F3N2/c3-2(4,5)1-7-6/h7H,1,6H2", "smiles": "FC(F)(F)CNN"}, {"compound_id": 3261481, "pref_name": "6,7-DICHLORO-2-(5,7-DICHLORO-4-METHYL-3-OXOBENZO[B]THIEN-2(3H)-YLIDENE)-1,2-DIHYDRO-3H-INDOL-3-ONE", "inchikey": "WHDFJTSZJFSZJI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H7Cl4NO2S/c1-5-8(19)4-9(20)16-10(5)15(24)17(25-16)13-14(23)6-2-3-7(18)11(21)12(6)22-13/h2-4,22H,1H3", "smiles": "O=C1C2=CC=C(Cl)C(Cl)=C2NC1=C3SC4=C(Cl)C=C(Cl)C(=C4C3=O)C"}, {"compound_id": 3223551, "pref_name": "PHOSPHORIC ACID, DODECYL ESTER, POTASSIUM SALT", "inchikey": "MJHORFXTDAGQEU-UHFFFAOYSA-M", "inchi": "InChI=1S/C12H27O4P.K/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H2,13,14,15);/q;+1/p-1", "smiles": "[K+].CCCCCCCCCCCCOP(O)([O-])=O"}, {"compound_id": 3217759, "pref_name": "4'-ISOPROPYL-4-METHOXYCHALCONE", "inchikey": "DUPLPFCNUBOQMC-AWNIVKPZSA-N", "inchi": "InChI=1/C19H20O2/c1-14(2)16-7-9-17(10-8-16)19(20)13-6-15-4-11-18(21-3)12-5-15/h4-14H,1-3H3", "smiles": "O=C(C=CC1=CC=C(OC)C=C1)C2=CC=C(C=C2)C(C)C"}, {"compound_id": 3446481, "pref_name": "2-(5-FLUORO-3'-METHOXY-2-METHYLBIPHENYL-4-YLAMINO)NICOTINIC ACID", "inchikey": "OWIXXPFYJBLGOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17FN2O3/c1-12-9-18(23-19-15(20(24)25)7-4-8-22-19)17(21)11-16(12)13-5-3-6-14(10-13)26-2/h3-11H,1-2H3,(H,22,23)(H,24,25)", "smiles": "COc1cccc(c1)c2cc(F)c(Nc3ncccc3C(=O)O)cc2C"}, {"compound_id": 3234384, "pref_name": "ONDANSETRON 8-O-SULFATE", "inchikey": "FKMUSAHZDJNPJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O5S/c1-11-19-8-9-21(11)10-12-6-7-14-16(18(12)22)13-4-3-5-15(17(13)20(14)2)26-27(23,24)25/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,23,24,25)", "smiles": "Cc1nccn1CC1CCc2c(c3cccc(c3n2C)OS(=O)(=O)O)C1=O"}, {"compound_id": 3207871, "pref_name": "2-(8-HEPTADECENYL)-4,5-DIHYDRO-1,3-BIS(2-HYDROXYETHYL)-1H-IMIDAZOLIUM CHLORIDE", "inchikey": "KPGIBTFRMDDNBN-UHFFFAOYSA-N", "inchi": "InChI=1/C24H48N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25(20-22-27)18-19-26(24)21-23-28;/h9-10,24,27-28H,2-8,11-23H2,1H3;1H", "smiles": "[Cl-].OCCN1CC[NH+](CCO)C1CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3205616, "pref_name": "1-{3-[4-(3-CHLORO-1-HYDROXY-4-OXOCYCLOHEXA-2,5-DIEN-1-YL)PIPERAZIN-1-YL]PROPYL}-3-ETHYL-4-(2-PHENOXYETHYL)-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-5-ONE", "inchikey": "XAUKQBXYNIMIMU-VWLOTQADSA-N", "inchi": "InChI=1S/C25H32ClN5O4/c1-2-23-27-31(24(33)30(23)17-18-35-20-7-4-3-5-8-20)12-6-11-28-13-15-29(16-14-28)25(34)10-9-22(32)21(26)19-25/h3-5,7-10,19,34H,2,6,11-18H2,1H3/t25-/m0/s1", "smiles": "CCc1nn(CCCN2CCN(CC2)[C@@]2(C=CC(=O)C(=C2)Cl)O)c(=O)n1CCOc1ccccc1"}, {"compound_id": 2124030, "pref_name": "FLUPREDNISOLONE", "inchikey": "MYYIMZRZXIQBGI-HVIRSNARSA-N", "inchi": "InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1", "smiles": "C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO"}, {"compound_id": 2126237, "pref_name": "CHOLESTEROL", "inchikey": "HVYWMOMLDIMFJA-DPAQBDIFSA-N", "inchi": "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 2322276, "pref_name": "METRIZOATE MAGNESIUM", "inchikey": "QGZYHVVYXBFUSE-UHFFFAOYSA-L", "inchi": "InChI=1S/2C12H11I3N2O4.Mg/c2*1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h2*1-3H3,(H,16,18)(H,20,21);/q;;+2/p-2", "smiles": "CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Mg+2]"}, {"compound_id": 3430941, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)CYCLOPENTANECARBOXAMIDE ", "inchikey": "DGIOQDYTHUIYCG-CTNGQTDRSA-N", "inchi": "InChI=1S/C23H30F6N2O2/c1-14(2)21(6-3-19(12-21)31-18-4-7-33-8-5-18)20(32)30-13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-11,14,18-19,31H,3-8,12-13H2,1-2H3,(H,30,32)/t19-,21+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCOCC2)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3433597, "pref_name": "PROPYL 2-(5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "VTVBIIBOPGHXBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19FN2O4S2/c1-2-7-27-17(24)10-28-20-22-14-9-15(13(21)8-16(14)29-20)23-18(25)11-5-3-4-6-12(11)19(23)26/h8-9H,2-7,10H2,1H3", "smiles": "CCCOC(=O)CSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2s1"}, {"compound_id": 3260490, "pref_name": "1,10-PHENANTHROLINE-5,6-DIOL", "inchikey": "JDVMJFIBTWIYJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O2/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10/h1-6,15-16H", "smiles": "Oc1c(O)c2cccnc2c2ncccc12"}, {"compound_id": 3207136, "pref_name": "2-((4-(ETHYLAMINO)-6-METHOXY-1,3,5-TRIAZIN-2-YL)AMINO)-2-METHYLPROPIONONITRILE", "inchikey": "SHANRXMTBMPTMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N6O/c1-5-12-7-13-8(15-9(14-7)17-4)16-10(2,3)6-11/h5H2,1-4H3,(H2,12,13,14,15,16)", "smiles": "CCNc1nc(NC(C)(C)C#N)nc(OC)n1"}, {"compound_id": 3253066, "pref_name": "1-METHYL-1H-INDOLE-3-ETHYLAMINE", "inchikey": "CAAGZPJPCKMFBD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14N2/c1-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6-7,12H2,1H3", "smiles": "NCCC1=CN(C=2C=CC=CC21)C"}, {"compound_id": 3223499, "pref_name": "(OLEATO)PHENYLMERCURY", "inchikey": "HBGSZDIMJGOUPM-TTWKNDKESA-M", "inchi": "InChI=1S/C18H34O2.C6H5.Hg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-6-5-3-1;/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5H;/q;;+1/p-1/b10-9+;;", "smiles": "CCCCCCCC/C=C/CCCCCCCC(=O)O[Hg]c1ccccc1"}, {"compound_id": 3429880, "pref_name": "1-(2,4-DICHLOROPHENYL)-3-(3,4-DIMETHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "OCDJAUIBNUJIFL-XVNBXDOJSA-N", "inchi": "InChI=1S/C17H14Cl2O3/c1-21-16-8-4-11(9-17(16)22-2)3-7-15(20)13-6-5-12(18)10-14(13)19/h3-10H,1-2H3/b7-3+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(Cl)cc2Cl)cc1OC"}, {"compound_id": 3434925, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "ARCURRRVYUCJLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F3IN3O3/c1-20(2,11-31-3)28-19(30)17-14(5-4-6-16(17)25)18(29)27-13-8-7-12(10-26)15(9-13)21(22,23)24/h4-9H,11H2,1-3H3,(H,27,29)(H,28,30)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F"}, {"compound_id": 3218947, "pref_name": "4-BUTYL-2-NITROPHENOL", "inchikey": "YNCKBAUMTMYXSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3/c1-2-3-4-8-5-6-10(12)9(7-8)11(13)14/h5-7,12H,2-4H2,1H3", "smiles": "CCCCc1ccc(O)c(c1)[N+](=O)[O-]"}, {"compound_id": 3200473, "pref_name": "2-ACETAMIDO-3-(P-HYDROXYPHENYL)-N-(P-NITROPHENYL)PROPIONAMIDE", "inchikey": "QATYPERFLZVAKG-UHFFFAOYSA-N", "inchi": "InChI=1/C17H17N3O5/c1-11(21)18-16(10-12-2-8-15(22)9-3-12)17(23)19-13-4-6-14(7-5-13)20(24)25/h2-9,16,22H,10H2,1H3,(H,18,21)(H,19,23)", "smiles": "CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3258101, "pref_name": "BETA-TOCOPHEROL", "inchikey": "WGVKWNUPNGFDFJ-DQCZWYHMSA-N", "smiles": "OC1=C(C)C(CC[C@](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)O2)=C2C(C)=C1"}, {"compound_id": 3436789, "pref_name": "(7-(3,4-DIMETHOXYBENZYLIDENE)-3-(3,4-DIMETHOXYPHENYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOL-2-YL)(PHENYL)METHANONE", "inchikey": "YIOYCAMHZYJOAJ-OQKWZONESA-N", "inchi": "InChI=1S/C31H32N2O5/c1-35-25-15-13-20(18-27(25)37-3)17-22-11-8-12-24-29(22)32-33(31(34)21-9-6-5-7-10-21)30(24)23-14-16-26(36-2)28(19-23)38-4/h5-7,9-10,13-19,24,30H,8,11-12H2,1-4H3/b22-17+", "smiles": "COc1ccc(\\C=C\\2/CCCC3C(N(N=C23)C(=O)c4ccccc4)c5ccc(OC)c(OC)c5)cc1OC"}, {"compound_id": 3204414, "pref_name": "2,3-DIHYDRO-1,4-BENZODIOXIN-2-OL", "inchikey": "XPLAHBQULJNNLX-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4,8-9H,5H2", "smiles": "OC1OC=2C=CC=CC2OC1"}, {"compound_id": 3205518, "pref_name": "DISODIUM 4-(OCTADECENYL) 2-SULPHONATOSUCCINATE", "inchikey": "AKADZXWYGJBHLS-UHFFFAOYSA-L", "inchi": "InChI=1/C22H40O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-21(23)19-20(22(24)25)30(26,27)28;;/h17-18,20H,2-16,19H2,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(OC=CCCCCCCCCCCCCCCCC)CC(C(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3247028, "pref_name": "2-{METHYL[(NONAFLUOROBUTYL)SULFONYL]AMINO}ETHYL PHOSPHATE", "inchikey": "PWEZPHZIDUAWJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9F9NO6PS/c1-17(2-3-23-24(18,19)20)25(21,22)7(15,16)5(10,11)4(8,9)6(12,13)14/h2-3H2,1H3,(H2,18,19,20)", "smiles": "CN(CCOP(O)(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 2320847, "pref_name": "BENOXAPROFEN", "inchikey": "MITFXPHMIHQXPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)", "smiles": "CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1"}, {"compound_id": 3454138, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((3-(TRIFLUOROMETHYL)PHENOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "SNSXEAXQHUDVPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F3N4O6S2/c1-30-14-9-15(31-2)24-17(23-14)25-18(27)26-34(28,29)16-11(6-7-33-16)10-32-13-5-3-4-12(8-13)19(20,21)22/h3-9H,10H2,1-2H3,(H2,23,24,25,26,27)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3428821, "pref_name": "12-(2-(1-(2-(1H-INDOL-1-YL)ETHYL)-1H-INDOL-3-YL)ACETAMIDO)DODECANOIC ACID ", "inchikey": "WUGPVFRNKYSOTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H41N3O3/c36-31(33-20-13-7-5-3-1-2-4-6-8-18-32(37)38)24-27-25-35(30-17-12-10-15-28(27)30)23-22-34-21-19-26-14-9-11-16-29(26)34/h9-12,14-17,19,21,25H,1-8,13,18,20,22-24H2,(H,33,36)(H,37,38)", "smiles": "OC(=O)CCCCCCCCCCCNC(=O)Cc1cn(CCn2ccc3ccccc23)c4ccccc14"}, {"compound_id": 3240365, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 23 EO", "inchikey": "WUMUXCUKKXKVGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C60H120O25/c1-3-4-5-6-7-8-9-10-11-12-14-63-16-18-65-20-22-67-24-26-69-28-30-71-32-34-73-36-38-75-40-42-77-44-46-79-48-50-81-52-54-83-56-58-85-59-57-84-55-53-82-51-49-80-47-45-78-43-41-76-39-37-74-35-33-72-31-29-70-27-25-68-23-21-66-19-17-64-15-13-60(61)62-2/h3-59H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3209231, "pref_name": "TOLYL-1H-1,2,4-TRIAZOLE", "inchikey": "LAGFUXOTKFAPEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3/c1-8-4-2-3-5-9(8)12-7-10-6-11-12/h2-7H,1H3", "smiles": "Cc1ccccc1n1cncn1"}, {"compound_id": 3433359, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL (2Z)-2-(METHOXYIMINO)-2-PHENYLACETATE", "inchikey": "RGPWGRBSTQZTIL-CTTBBVDISA-N", "inchi": "InChI=1S/C43H57NO10/c1-8-25(2)38-28(5)19-20-42(54-38)23-33-22-32(53-42)18-17-27(4)37(52-41(47)35(44-49-7)30-14-10-9-11-15-30)26(3)13-12-16-31-24-50-39-36(45)29(6)21-34(40(46)51-33)43(31,39)48/h9-17,21,25-26,28,32-34,36-39,45,48H,8,18-20,22-24H2,1-7H3/b13-12+,27-17+,31-16+,44-35-/t25?,26-,28-,32+,33-,34-,36+,37-,38+,39+,42+,43+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)\\C(=N/OC)\\c4ccccc4)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3241015, "pref_name": "DITALIMFOS", "inchikey": "MTBZIGHNGSTDJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3", "smiles": "CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O"}, {"compound_id": 3196193, "pref_name": "METHYL (2Z,8Z)-DECA-2,8-DIEN-4,6-DIYNOATE", "inchikey": "GXPDZHWFJLUFGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3", "smiles": "COC(=O)C=CC#CC#CC=CC"}, {"compound_id": 3249152, "pref_name": "1,3-PROPANEDIAMINIUM, 2-HYDROXY-N,N,N',N'-TETRAMETHYL-N,N'-DIOCTADECYL-, DICHLORIDE", "inchikey": "GVPKBFHHCHVJOJ-UHFFFAOYSA-L", "inchi": "InChI=1S/C43H92N2O.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(3,4)41-43(46)42-45(5,6)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h43,46H,7-42H2,1-6H3;2*1H/q+2;;/p-2", "smiles": "[Cl-].[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)C[N+](C)(C)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3428386, "pref_name": "N-BUTYL-3-(3-BUTYL-4-((2'-(N-(2-CHLOROBENZOYL)SULFAMOYL)BIPHENYL-4-YL)METHYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-4-CHLOROBENZAMIDE ", "inchikey": "DDRMQVVVNMEVAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H37Cl2N5O5S/c1-3-5-15-34-41-44(32-23-27(20-21-31(32)39)35(45)40-22-6-4-2)37(47)43(34)24-25-16-18-26(19-17-25)28-11-8-10-14-33(28)50(48,49)42-36(46)29-12-7-9-13-30(29)38/h7-14,16-21,23H,3-6,15,22,24H2,1-2H3,(H,40,45)(H,42,46)", "smiles": "CCCCNC(=O)c1ccc(Cl)c(c1)N2N=C(CCCC)N(Cc3ccc(cc3)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5Cl)C2=O"}, {"compound_id": 3459607, "pref_name": "2-AMINO-4-[2-PHENOXYQUINOLIN-3-YL]-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "BUDDNBGHVJRDCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19N3O3/c26-14-18-22(23-20(29)11-6-12-21(23)31-24(18)27)17-13-15-7-4-5-10-19(15)28-25(17)30-16-8-2-1-3-9-16/h1-5,7-10,13,22H,6,11-12,27H2", "smiles": "NC1=C(C#N)C(C2=C(CCCC2=O)O1)c3cc4ccccc4nc3Oc5ccccc5"}, {"compound_id": 3201719, "pref_name": "N-(2-HYDROXY-5-((METHYLAMINO)SULPHONYL)PHENYL)ACETAMIDE", "inchikey": "DQXPHNSMSRYBCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O4S/c1-6(12)11-8-5-7(3-4-9(8)13)16(14,15)10-2/h3-5,10,13H,1-2H3,(H,11,12)", "smiles": "CNS(=O)(=O)c1cc(NC(=O)C)c(O)cc1"}, {"compound_id": 3449171, "pref_name": "1-ALLYL-2-ETHOXY-3-(ISOPENTYLOXY)BENZENE", "inchikey": "IMZHCEYSPWTOSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O2/c1-5-8-14-9-7-10-15(16(14)17-6-2)18-12-11-13(3)4/h5,7,9-10,13H,1,6,8,11-12H2,2-4H3", "smiles": "CCOc1c(CC=C)cccc1OCCC(C)C"}, {"compound_id": 3460473, "pref_name": "9-PROPYL-6-(1-METHYL-1H-TETRAZOL-5-YLTHIO)-9HPURINE", "inchikey": "UEWRTCLOFVFQNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N8S/c1-3-4-18-6-13-7-8(18)11-5-12-9(7)19-10-14-15-16-17(10)2/h5-6H,3-4H2,1-2H3", "smiles": "CCCn1cnc2c(Sc3nnnn3C)ncnc12"}, {"compound_id": 3258889, "pref_name": "FENLEUTON", "inchikey": "MWXPQCKCKPYBDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15FN2O3/c1-12(20(22)17(19)21)5-6-13-3-2-4-16(11-13)23-15-9-7-14(18)8-10-15/h2-4,7-12,22H,1H3,(H2,19,21)", "smiles": "CC(C#Cc1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O"}, {"compound_id": 3261731, "pref_name": "CYCLOHEXYLETHYLCARBAMOYL CHLORIDE", "inchikey": "ONKIPJDBUYZQMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16ClNO/c1-2-11(9(10)12)8-6-4-3-5-7-8/h8H,2-7H2,1H3", "smiles": "CCN(C1CCCCC1)C(Cl)=O"}, {"compound_id": 3435384, "pref_name": "2-(2-(4-(TRIFLUOROMETHYL)PHENOXY)ETHOXY)PHENYL METHYLCARBAMATE", "inchikey": "LCLYXAIKNRUJBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16F3NO4/c1-21-16(22)25-15-5-3-2-4-14(15)24-11-10-23-13-8-6-12(7-9-13)17(18,19)20/h2-9H,10-11H2,1H3,(H,21,22)", "smiles": "CNC(=O)Oc1ccccc1OCCOc2ccc(cc2)C(F)(F)F"}, {"compound_id": 3249759, "pref_name": "CYCLOUNDECANEMETHANOL", "inchikey": "XSFJMMWTLXMXTK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O/c13-11-12-9-7-5-3-1-2-4-6-8-10-12/h12-13H,1-11H2", "smiles": "OCC1CCCCCCCCCC1"}, {"compound_id": 3251086, "pref_name": "1,3-PHENYLENE BIS(4-(1,1-DIMETHYLETHYL)BENZOATE)", "inchikey": "AFAZGSWKIZVRSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30O4/c1-27(2,3)21-14-10-19(11-15-21)25(29)31-23-8-7-9-24(18-23)32-26(30)20-12-16-22(17-13-20)28(4,5)6/h7-18H,1-6H3", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)Oc1cc(OC(=O)c2ccc(cc2)C(C)(C)C)ccc1"}, {"compound_id": 3247228, "pref_name": "GLYCINE, N-ACETYL-N-PHENYL-", "inchikey": "SHXTZVXDUILKNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO3/c1-8(12)11(7-10(13)14)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)", "smiles": "CC(=O)N(CC(=O)O)c1ccccc1"}, {"compound_id": 3256546, "pref_name": "SODIUM ETHENESULFONATE", "inchikey": "BWYYYTVSBPRQCN-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H4O3S.Na/c1-2-6(3,4)5;/h2H,1H2,(H,3,4,5);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)C=C"}, {"compound_id": 3242139, "pref_name": "TOLPENTAMIDE", "inchikey": "SHVCKTUQDUTJDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O3S/c1-10-6-8-12(9-7-10)19(17,18)15-13(16)14-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H2,14,15,16)", "smiles": "Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCCC2"}, {"compound_id": 3195835, "pref_name": "METHYL 5-CHLORO-2-NITROBENZOATE", "inchikey": "JGBJHRKCUKTQOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3", "smiles": "COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]"}, {"compound_id": 3247989, "pref_name": "3-((2-AMINO-1H-PURIN-6-YL)THIO)PROPIONIC ACID", "inchikey": "AGEPYGNRWZRUOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N5O2S/c9-8-12-6-5(10-3-11-6)7(13-8)16-2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13)", "smiles": "Nc1nc2ncnc2c([nH]1)SCCC(=O)O"}, {"compound_id": 3233232, "pref_name": "3-HYDROXY-3,25-EPOXYOLEAN-12-EN-28-OIC ACID (LANTANOLIC ACID)", "inchikey": "UFVGYQQCHANGSN-MRNMRUPFSA-N", "inchi": "InChI=1S/C30H46O4/c1-24(2)11-13-28(23(31)32)14-12-26(5)19(20(28)17-24)7-8-22-27(26,6)10-9-21-25(3,4)30(33)16-15-29(21,22)18-34-30/h7,20-22,33H,8-18H2,1-6H3,(H,31,32)/t20-,21-,22-,26+,27+,28-,29?,30+/m0/s1", "smiles": "C[C@@]12CC[C@@H]3[C@@]4([C@H]1CC=C5[C@]2(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)CC[C@@](C3(C)C)(OC4)O"}, {"compound_id": 3225880, "pref_name": "CEVADINE", "inchikey": "DBUCFOVFALNEOO-HWBIYQLFSA-N", "inchi": "InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1", "smiles": "CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@]24O[C@]13O"}, {"compound_id": 3246513, "pref_name": "2-(2-(2-(2-HYDROXYETHOXY)ETHOXY)ETHOXY)ETHYL OCTANOATE", "inchikey": "ZNTIHUNBZVIFHC-UHFFFAOYSA-N", "smiles": "CCCCCCCC(=O)OCCOCCOCCOCCO"}, {"compound_id": 3209706, "pref_name": "(7AS)-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZINE-7-METHANOL (SUPINIDINE)", "inchikey": "XMJAZPFSQQKHEG-QMMMGPOBSA-N", "inchi": "InChI=1S/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2/t8-/m0/s1", "smiles": "C1C[C@H]2C(=CCN2C1)CO"}, {"compound_id": 3261457, "pref_name": "DICHLOROTRIMETHYLANTIMONY", "inchikey": "IEOZXTYTNPKDKQ-UHFFFAOYSA-L", "inchi": "InChI=1/3CH3.2ClH.Sb/h3*1H3;2*1H;/q;;;;;+2/p-2/rC3H9Cl2Sb/c1-6(2,3,4)5/h1-3H3", "smiles": "C[Sb](C)(C)(Cl)Cl"}, {"compound_id": 3245352, "pref_name": "(2Z)-3,7-DIMETHYLOCTA-2,6-DIENAL", "inchikey": "WTEVQBCEXWBHNA-YFHOEESVSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-", "smiles": "CC(C)=CCCC(C)=C/C=O"}, {"compound_id": 3200058, "pref_name": "5-CHLORO-3-PHENYL-2,1-BENZISOXAZOLE", "inchikey": "MUHJZJKVEQASGY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H8ClNO/c14-10-6-7-12-11(8-10)13(16-15-12)9-4-2-1-3-5-9/h1-8H", "smiles": "ClC=1C=CC2=NOC(C=3C=CC=CC3)=C2C1"}, {"compound_id": 3193491, "pref_name": "PROPANENITRILE, 3-[[2-(ACETYLOXY)ETHYL]PHENYLAMINO]-", "inchikey": "RRGWFPOSTSQIQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O2/c1-12(16)17-11-10-15(9-5-8-14)13-6-3-2-4-7-13/h2-4,6-7H,5,9-11H2,1H3", "smiles": "CC(=O)OCCN(CCC#N)c1ccccc1"}, {"compound_id": 3228356, "pref_name": "4,4'-DIBROMODIPHENYL ETHER", "inchikey": "YAWIAFUBXXPJMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H", "smiles": "Brc1ccc(Oc2ccc(Br)cc2)cc1"}, {"compound_id": 3238832, "pref_name": "4-CHLORO-1,2-BENZISOTHIAZOLE", "inchikey": "DHLIRMWNYRKKPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNS/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H", "smiles": "Clc1cccc2c1cns2"}, {"compound_id": 3448107, "pref_name": "2,2-DIMETHYL-PROPIONIC ACID 3,3,9-TRIOXO-8-(2,4,6-TRIMETHYL-PHENYL)-2,3,4,5-TETRAHYDRO-1H,9H-3LAMBDA(6)-PYRAZOLO[1,2-D][1,4,5]THIADIAZEPIN-7-YL ESTER", "inchikey": "ALLBBIALUZNDJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28N2O5S/c1-13-11-14(2)16(15(3)12-13)17-18(24)22-7-9-29(26,27)10-8-23(22)19(17)28-20(25)21(4,5)6/h11-12H,7-10H2,1-6H3", "smiles": "Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)N3CCS(=O)(=O)CCN3C2=O)c(C)c1"}, {"compound_id": 2322146, "pref_name": "PPL-100", "inchikey": "QAHLFXYLXBBCPS-IZEXYCQBSA-N", "inchi": "InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31-/m0/s1", "smiles": "COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1"}, {"compound_id": 3254742, "pref_name": "ETHYL 4-FLUOROPHENYLGLYCOLATE", "inchikey": "CNCGHQKCIUHNRW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11FO3/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9,12H,2H2,1H3", "smiles": "O=C(OCC)C(O)C1=CC=C(F)C=C1"}, {"compound_id": 3206207, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(5-HYDROXY-6-METHOXY-4-OXO-2-PHENYLCHROMEN-7-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "QXIPXNZUEQYPLZ-ICNUUSJMSA-N", "inchi": "InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22?/m0/s1", "smiles": "COc1c(cc2c(c(=O)cc(c3ccccc3)o2)c1O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3427557, "pref_name": "5-DEMETHYLNOBILETIN", "inchikey": "DOFJNFPSMUCECH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3", "smiles": "COc1ccc(cc1OC)C2=CC(=O)c3c(O)c(OC)c(OC)c(OC)c3O2"}, {"compound_id": 3259810, "pref_name": "1H-BENZIMIDAZOLE, 2-AZIDO-", "inchikey": "CFRSLTHRDZOACJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N5/c8-12-11-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)", "smiles": "[N-]=[N+]=Nc1nc2ccccc2[nH]1"}, {"compound_id": 3257113, "pref_name": ".BETA.-ALANINE, N-[4-[(2,4-DINITROPHENYL)AZO]-2-METHOXY-5-[(1-OXOPROPYL)AMINO]PHENYL]-N-(3-METHOXY-3-OXOPROPYL)-, METHYL ESTER", "inchikey": "DQHAOOGYAZZHJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N6O10/c1-5-22(31)25-17-13-20(28(10-8-23(32)39-3)11-9-24(33)40-4)21(38-2)14-18(17)27-26-16-7-6-15(29(34)35)12-19(16)30(36)37/h6-7,12-14H,5,8-11H2,1-4H3,(H,25,31)", "smiles": "CCC(=O)Nc1c(cc(OC)c(c1)N(CCC(=O)OC)CCC(=O)OC)N=Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3456142, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-5-(2,4-DICHLOROPHENYL)-1-METHYL-1H-PYRAZOLE", "inchikey": "WEVWTCDNUFAKQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18Cl6N2O3/c1-30-19(15-4-3-13(23)9-16(15)24)12-21(29-30)32-6-2-7-33-22-17(25)10-14(11-18(22)26)31-8-5-20(27)28/h3-5,9-12H,2,6-8H2,1H3", "smiles": "Cn1nc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1c3ccc(Cl)cc3Cl"}, {"compound_id": 2125546, "pref_name": "TROGLITAZONE", "inchikey": "GXPHKUHSUJUWKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)", "smiles": "Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2"}, {"compound_id": 3431140, "pref_name": "1-(3-FLUOROPHENYL)-3-(3-OXO-1,3-DIHYDROISOBENZOFURAN-5-YL)THIOUREA ", "inchikey": "IOAUEUOPLGWDPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11FN2O2S/c16-10-2-1-3-11(6-10)17-15(21)18-12-5-4-9-8-20-14(19)13(9)7-12/h1-7H,8H2,(H2,17,18,21)", "smiles": "Fc1cccc(NC(=S)Nc2ccc3COC(=O)c3c2)c1"}, {"compound_id": 3247130, "pref_name": "DISODIUM 9,9-BIS(2-CARBAMOYLETHYL)FLUORENE-2,7-DISULPHONATE", "inchikey": "MPORKCDRPUTZSO-UHFFFAOYSA-L", "inchi": "InChI=1/C19H20N2O8S2.2Na/c20-17(22)5-7-19(8-6-18(21)23)15-9-11(30(24,25)26)1-3-13(15)14-4-2-12(10-16(14)19)31(27,28)29;;/h1-4,9-10H,5-8H2,(H2,20,22)(H2,21,23)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(N)CCC1(C2=CC(=CC=C2C=3C=CC(=CC31)S(=O)(=O)[O-])S(=O)(=O)[O-])CCC(=O)N"}, {"compound_id": 3448391, "pref_name": "S,S'-2-((DIMETHYLAMINO)METHYL)PROPANE-1,3-DIYL BIS(ISOPROPYLCARBAMOTHIOATE)OXALATE", "inchikey": "KKRFHXQTTIRHHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29N3O2S2.C2H2O4/c1-10(2)15-13(18)20-8-12(7-17(5)6)9-21-14(19)16-11(3)4;3-1(4)2(5)6/h10-12H,7-9H2,1-6H3,(H,15,18)(H,16,19);(H,3,4)(H,5,6)", "smiles": "CC(C)NC(=O)SCC(CSC(=O)NC(C)C)CN(C)C.OC(=O)C(=O)O"}, {"compound_id": 3235994, "pref_name": "2-(2-CHLORO-2-PHENYLVINYL)-1-METHYLNAPHTHO[1,2-D]THIAZOLIUM CHLORIDE", "inchikey": "ONAQNLOYSAHXHF-VSORCOHTSA-M", "inchi": "InChI=1/C20H15ClNS.ClH/c1-22-19(13-17(21)15-8-3-2-4-9-15)23-18-12-11-14-7-5-6-10-16(14)20(18)22;/h2-13H,1H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC(=CC=1SC2=CC=C3C=CC=CC3=C2[N+]1C)C=4C=CC=CC4"}, {"compound_id": 3212275, "pref_name": "1-METHOXYHEXANE-3-THIOL", "inchikey": "GTDLILFCRHJTRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16OS/c1-3-4-7(9)5-6-8-2/h7,9H,3-6H2,1-2H3", "smiles": "CCCC(S)CCOC"}, {"compound_id": 2126443, "pref_name": "DEXIBUPROFEN", "inchikey": "HEFNNWSXXWATRW-JTQLQIEISA-N", "inchi": "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1", "smiles": "CC(C)Cc1ccc([C@H](C)C(=O)O)cc1"}, {"compound_id": 3452247, "pref_name": "1-(2-((6,8-DIFLUOROQUINOLIN-4-YL)AMINO)ETHYL)-3-(4-ISOPROPYLPHENYL)UREA", "inchikey": "MVCJQLXDWBJISZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F2N4O/c1-13(2)14-3-5-16(6-4-14)27-21(28)26-10-9-24-19-7-8-25-20-17(19)11-15(22)12-18(20)23/h3-8,11-13H,9-10H2,1-2H3,(H,24,25)(H2,26,27,28)", "smiles": "CC(C)c1ccc(NC(=O)NCCNc2ccnc3c(F)cc(F)cc23)cc1"}, {"compound_id": 3247668, "pref_name": "O-PHENOXYTOLUENE", "inchikey": "WCOYPFBMFKXWBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O/c1-11-7-5-6-10-13(11)14-12-8-3-2-4-9-12/h2-10H,1H3", "smiles": "Cc1c(Oc2ccccc2)cccc1"}, {"compound_id": 3221986, "pref_name": "HYDROLYSIS PRODUCT OF TRICHLOROOCTADECYLSILANE WITH SILICA", "inchikey": "VYTRPUAMVCWPLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H37Cl3Si.O2Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;1-3-2/h2-18H2,1H3;", "smiles": "O=[Si]=O.CCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl"}, {"compound_id": 3435097, "pref_name": "(S)-1-((10-BROMO-3,6,7-TRIMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPIPERIDINE-2-CARBOXAMIDE", "inchikey": "CIRONTZJNGLJOR-DEOSSOPVSA-N", "inchi": "InChI=1S/C28H35BrN2O4/c1-6-30(7-2)28(32)24-10-8-9-13-31(24)17-23-22-16-26(35-5)25(34-4)15-21(22)20-14-18(33-3)11-12-19(20)27(23)29/h11-12,14-16,24H,6-10,13,17H2,1-5H3/t24-/m0/s1", "smiles": "CCN(CC)C(=O)[C@@H]1CCCCN1Cc2c(Br)c3ccc(OC)cc3c4cc(OC)c(OC)cc24"}, {"compound_id": 3239897, "pref_name": "MANGANESE BIS(PHOSPHINATE)", "inchikey": "FLFJVPPJGJSHMF-UHFFFAOYSA-L", "inchi": "InChI=1/Mn.2HO2P/c;2*1-3-2/h;2*(H,1,2)/q+2;;/p-2", "smiles": "[Mn+2].[O-]P=O.[O-]P=O"}, {"compound_id": 3233408, "pref_name": "CLEBOPRIDE HYDROCHLORIDE", "inchikey": "YFLOJFUMBVJTRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24ClN3O2.ClH/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25);1H", "smiles": "Cl.COC1=CC(N)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1"}, {"compound_id": 3229032, "pref_name": "BETA-THUJAPLICIN", "inchikey": "FUWUEFKEXZQKKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)", "smiles": "CC(C)c1cccc(O)c(=O)c1"}, {"compound_id": 3233858, "pref_name": "[2-ETHYLHEXYL HYDROGEN MALEATO-O]PHENYLMERCURY", "inchikey": "HSNHKPGAPVRKQV-MIIBGCIDSA-M", "inchi": "InChI=1S/C12H20O4.C6H5.Hg/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;1-2-4-6-5-3-1;/h7-8,10H,3-6,9H2,1-2H3,(H,13,14);1-5H;/q;;+1/p-1/b8-7+;;", "smiles": "CCCCC(CC)COC(=O)/C=C/C(=O)O[Hg]c1ccccc1"}, {"compound_id": 3233086, "pref_name": "4-(5-SULFANYLIDENE-2,5-DIHYDRO-1H-TETRAZOL-1-YL)BENZOIC ACID", "inchikey": "GDVFHEXRJFFDDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N4O2S/c13-7(14)5-1-3-6(4-2-5)12-8(15)9-10-11-12/h1-4H,(H,13,14)(H,9,11,15)", "smiles": "OC(=O)c1ccc(cc1)-n1[nH]nnc1=S"}, {"compound_id": 3216487, "pref_name": "3-ETHOXY-2-OXOBUTYRALDEHYDE", "inchikey": "VUNAKDMJSGEODG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O3/c1-3-9-5(2)6(8)4-7/h4-5H,3H2,1-2H3", "smiles": "O=CC(=O)C(OCC)C"}, {"compound_id": 3196661, "pref_name": "8-BROMOGUANOSINE", "inchikey": "ASUCSHXLTWZYBA-UMMCILCDSA-N", "inchi": "InChI=1/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)", "smiles": "O=C1NC(=NC2=C1N=C(Br)N2C3OC(CO)C(O)C3O)N"}, {"compound_id": 3205440, "pref_name": "BENZENAMINE, 2,2'-DITHIOBIS-", "inchikey": "YYYOQURZQWIILK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H,13-14H2", "smiles": "Nc1ccccc1SSc1c(N)cccc1"}, {"compound_id": 3232394, "pref_name": "DIMETHYL(3-MERCAPTOPROPYL)AMMONIUM CHLORIDE", "inchikey": "HCEREWKVPIQLGP-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13NS.ClH/c1-6(2)4-3-5-7;/h7H,3-5H2,1-2H3;1H", "smiles": "[Cl-].SCCC[NH+](C)C"}, {"compound_id": 3214567, "pref_name": "5-FLUORO-2-NITROPHENOL", "inchikey": "QQURWFRNETXFTN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4FNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H", "smiles": "O=[N+]([O-])C1=CC=C(F)C=C1O"}, {"compound_id": 3204735, "pref_name": "N-CYCLOHEXYL-2-BENZOTHIAZOLESULFENAMIDE", "inchikey": "DEQZTKGFXNUBJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2", "smiles": "C1CCC(CC1)NSc1nc2ccccc2s1"}, {"compound_id": 2131650, "pref_name": "POTASSIUM NITRATE", "inchikey": "FGIUAXJPYTZDNR-UHFFFAOYSA-N", "inchi": "InChI=1S/K.NO3/c;2-1(3)4/q+1;-1", "smiles": "O=[N+]([O-])[O-].[K+]"}, {"compound_id": 3443888, "pref_name": "4-(2,4-DIMETHOXYPHENYL)-6-(4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "KFIVMLTZVKPTDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O4/c1-13(2)17-10-18(14(3)8-22(17)27)21-11-19(20(12-25)24(28)26-21)16-7-6-15(29-4)9-23(16)30-5/h6-11,13,27H,1-5H3,(H,26,28)", "smiles": "COc1ccc(C2=C(C#N)C(=O)NC(=C2)c3cc(C(C)C)c(O)cc3C)c(OC)c1"}, {"compound_id": 3226479, "pref_name": "JWH-081", "inchikey": "UBMPKJKGUQDHRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25NO2/c1-3-4-9-16-26-17-22(19-11-7-8-13-23(19)26)25(27)21-14-15-24(28-2)20-12-6-5-10-18(20)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3", "smiles": "CCCCCn1cc(C(=O)c2ccc(OC)c3ccccc23)c2ccccc12"}, {"compound_id": 3233519, "pref_name": "ETHYL 3-NITRO-L-TYROSINATE MONOHYDROCHLORIDE", "inchikey": "GITKQXFBNJTMRP-QRPNPIFTSA-N", "inchi": "InChI=1/C11H14N2O5.ClH/c1-2-18-11(15)8(12)5-7-3-4-10(14)9(6-7)13(16)17;/h3-4,6,8,14H,2,5,12H2,1H3;1H", "smiles": "Cl.O=C(OCC)C(N)CC1=CC=C(O)C(=C1)[N+](=O)[O-]"}, {"compound_id": 2124339, "pref_name": "IODIPAMIDE MEGLUMINE", "inchikey": "DGIAUNUPXILTJW-VRWDCWMNSA-N", "inchi": "InChI=1S/C20H14I6N2O6.2C7H17NO5/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34);2*4-13H,2-3H2,1H3/t;2*4-,5+,6+,7+/m.00/s1", "smiles": "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I"}, {"compound_id": 3243851, "pref_name": "(Z,Z)-1-ETHYL-2-(8-HEPTADECENYL)-4,5-DIHYDRO-1-[2-[(1-OXO-9-OCTADECENYL)AMINO]ETHYL]-1H-IMIDAZOLIUM ETHYL SULPHATE", "inchikey": "RUYPFPITFAOONF-JDVCJPALSA-N", "inchi": "InChI=1/C42H79N3O.C2H6O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-43-37-39-45(41,6-3)40-38-44-42(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-2-6-7(3,4)5/h19-22H,4-18,23-40H2,1-3H3;2H2,1H3,(H,3,4,5)", "smiles": "O=C(NCC[N+]1(C(=NCC1)CCCCCCCC=CCCCCCCCC)CC)CCCCCCCC=CCCCCCCCC.O=S(=O)([O-])OCC"}, {"compound_id": 3260738, "pref_name": "DECAHYDRO-A-METHYLNAPHTHALENE-2-METHANOL", "inchikey": "KEBJPGDSNHGJFB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h9-13H,2-8H2,1H3", "smiles": "OC(C)C1CCC2CCCCC2C1"}, {"compound_id": 3233418, "pref_name": "DELFAPRAZINE", "inchikey": "YCNCHNSGPIXBFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2/c1-15-7-8-17(14-16-5-3-2-4-6-16)18(13-15)20-11-9-19-10-12-20/h2-8,13,19H,9-12,14H2,1H3", "smiles": "Cc1ccc(Cc2ccccc2)c(c1)N3CCNCC3"}, {"compound_id": 3453535, "pref_name": "4-CHLORO-N-(4-ETHOXYBENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "JYCULIPCAXJBKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3O2/c1-4-13-14(17)15(20(3)19-13)16(21)18-10-11-6-8-12(9-7-11)22-5-2/h6-9H,4-5,10H2,1-3H3,(H,18,21)", "smiles": "CCOc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1"}, {"compound_id": 3445677, "pref_name": "CASSINE", "inchikey": "QPRMGHKASRLPJP-FGTMMUONSA-N", "inchi": "InChI=1S/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/t16-,17+,18-/m1/s1", "smiles": "C[C@H]1N[C@@H](CCCCCCCCCCC(=O)C)CC[C@H]1O"}, {"compound_id": 3221508, "pref_name": "8-(ISOPROPYL)QUINOLINE", "inchikey": "FAHUZGNYQXPESZ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13N/c1-9(2)11-7-3-5-10-6-4-8-13-12(10)11/h3-9H,1-2H3", "smiles": "N=1C=CC=C2C=CC=C(C12)C(C)C"}, {"compound_id": 3255711, "pref_name": "AMMONIUM TRISODIUM 7-[[6-[[4-CHLORO-6-(METHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONATE", "inchikey": "LBOZPVGWLZDDAI-UHFFFAOYSA-K", "inchi": "InChI=1/C30H22ClN7O13S4.H3N.3Na/c1-38(18-5-3-2-4-6-18)30-34-28(31)33-29(35-30)32-17-7-8-20-15(9-17)12-25(55(49,50)51)26(27(20)39)37-36-22-14-21-16(11-24(22)54(46,47)48)10-19(52(40,41)42)13-23(21)53(43,44)45;;;;/h2-14,39H,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,32,33,34,35);1H3;;;/q;;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)[O-])NC5=NC(Cl)=NC(=N5)N(C=6C=CC=CC6)C)C=C2C(=C1)S(=O)(=O)[O-])S(=O)(=O)[O-].[NH4+]"}, {"compound_id": 3201281, "pref_name": "[2S-(2A,5A,6A)]-6-BROMO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID", "inchikey": "DAVPSCAAXXVSFU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10BrNO3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,1-2H3,(H,12,13)", "smiles": "CC1(C)SC2C(Br)C(=O)N2C1C(=O)O"}, {"compound_id": 3436754, "pref_name": "5-(3,4-DIMETHOXYPHENYL)-3-METHYL-7-(1-METHYL-1H-PYRROL-2-YL)-[1,2,4]TRIAZOLO[4,3-A]PYRIDINE-8-CARBONITRILE", "inchikey": "VKHUYJNMRDEYCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N5O2/c1-13-23-24-21-16(12-22)15(17-6-5-9-25(17)2)11-18(26(13)21)14-7-8-19(27-3)20(10-14)28-4/h5-11H,1-4H3", "smiles": "COc1ccc(cc1OC)c2cc(c(C#N)c3nnc(C)n23)c4cccn4C"}, {"compound_id": 3434848, "pref_name": "2-(2-CHLORO-4-(4-FLUOROPHENOXY)PHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL", "inchikey": "LDELYMNZOSCAIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClFN3O2/c1-17(23,9-22-11-20-10-21-22)15-7-6-14(8-16(15)18)24-13-4-2-12(19)3-5-13/h2-8,10-11,23H,9H2,1H3", "smiles": "CC(O)(Cn1cncn1)c2ccc(Oc3ccc(F)cc3)cc2Cl"}, {"compound_id": 3251999, "pref_name": "(Z)-TETRADEC-9-ENYL FORMATE", "inchikey": "MAOWSVNIDSZOBR-WAYWQWQTSA-N", "inchi": "InChI=1/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16/h5-6,15H,2-4,7-14H2,1H3", "smiles": "O=COCCCCCCCCC=CCCCC"}, {"compound_id": 3229026, "pref_name": "UNDECAN-5-ONE", "inchikey": "WENNKWXPAWNIOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-3-5-7-8-10-11(12)9-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCCCC(=O)CCCC"}, {"compound_id": 3206854, "pref_name": "BUNAPROLAST", "inchikey": "XKKGMVDIONCFKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20O3/c1-4-5-8-13-11-16(19-3)14-9-6-7-10-15(14)17(13)20-12(2)18/h6-7,9-11H,4-5,8H2,1-3H3", "smiles": "CCCCc1cc(OC)c2ccccc2c1OC(C)=O"}, {"compound_id": 3437655, "pref_name": "1-(2-HYDROXY-3-(4-(2-ISOPROPOXYPHENYL)PIPERAZIN-1-YL)PROPYL)PYRROLIDIN-2-ONE", "inchikey": "HNOMLFDLWKCRSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31N3O3/c1-16(2)26-19-7-4-3-6-18(19)22-12-10-21(11-13-22)14-17(24)15-23-9-5-8-20(23)25/h3-4,6-7,16-17,24H,5,8-15H2,1-2H3", "smiles": "CC(C)Oc1ccccc1N2CCN(CC(O)CN3CCCC3=O)CC2"}, {"compound_id": 3450081, "pref_name": "5-[[4-(ACETYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "WPRLIEYAKSEJCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3S/c1-7(15)17-9-4-2-8(3-5-9)6-10-11(16)14-12(18)13-10/h2-5,10H,6H2,1H3,(H2,13,14,16,18)", "smiles": "CC(=O)Oc1ccc(CC2NC(=S)NC2=O)cc1"}, {"compound_id": 3447490, "pref_name": "3-(3-(TRIFLUOROMETHYL)PHENOXY)-1-METHYL-N-O-TOLYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "VKRNHGMFXKYUBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3O2/c1-12-6-3-4-9-16(12)23-17(26)15-11-25(2)24-18(15)27-14-8-5-7-13(10-14)19(20,21)22/h3-11H,1-2H3,(H,23,26)", "smiles": "Cc1ccccc1NC(=O)c2cn(C)nc2Oc3cccc(c3)C(F)(F)F"}, {"compound_id": 3257859, "pref_name": "5,7,12,14-TETRAHYDRO-7,14-DIOXOQUINO[2,3-B]ACRIDINE-2,9-DISULFONYL DICHLORIDE", "inchikey": "DAMDOSAXJSLBLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10Cl2N2O6S2/c21-31(27,28)9-1-3-15-11(5-9)19(25)13-8-18-14(7-17(13)23-15)20(26)12-6-10(32(22,29)30)2-4-16(12)24-18/h1-8H,(H,23,25)(H,24,26)", "smiles": "ClS(=O)(=O)c1ccc2[nH]c3cc4c(cc3c(=O)c2c1)[nH]c1ccc(cc1c4=O)S(Cl)(=O)=O"}, {"compound_id": 3456670, "pref_name": "3-(2-CHLOROBENZYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "PTBIJLCJGIPWIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClF3OS/c11-8-4-2-1-3-7(8)5-16-6-9(15)10(12,13)14/h1-4H,5-6H2", "smiles": "FC(F)(F)C(=O)CSCc1ccccc1Cl"}, {"compound_id": 3456644, "pref_name": "N PHTHALOYL-L-THREONINE", "inchikey": "YDKPWVQMYIKVHO-MUWHJKNJSA-N", "inchi": "InChI=1S/C12H11NO5/c1-6(14)9(12(17)18)13-10(15)7-4-2-3-5-8(7)11(13)16/h2-6,9,14H,1H3,(H,17,18)/t6-,9+/m1/s1", "smiles": "C[C@@H](O)[C@H](N1C(=O)c2ccccc2C1=O)C(=O)O"}, {"compound_id": 3444159, "pref_name": "4-((PYRIDIN-4-YLIMINO)METHYL)BENZENE-1,3-DIOL", "inchikey": "OLDTVDSYDKCYLF-ZSOIEALJSA-N", "inchi": "InChI=1S/C12H10N2O2/c15-11-2-1-9(12(16)7-11)8-14-10-3-5-13-6-4-10/h1-8,15-16H/b14-8-", "smiles": "Oc1ccc(\\C=N/c2ccncc2)c(O)c1"}, {"compound_id": 3223000, "pref_name": "1-PROPANAMINE, 3-[2-(DIMETHYLAMINO)ETHOXY]-", "inchikey": "SCRPVVLMUUQILK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H18N2O/c1-9(2)5-7-10-6-3-4-8/h3-8H2,1-2H3", "smiles": "CN(C)CCOCCCN"}, {"compound_id": 3205615, "pref_name": "PENTYL TOLUENE-4-SULPHONATE", "inchikey": "KOUCTZDKTJGHSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3", "smiles": "CCCCCOS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3217233, "pref_name": "METHANE, DICHLOROMETHOXY-", "inchikey": "GRTGGSXWHGKRSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4Cl2O/c1-5-2(3)4/h2H,1H3", "smiles": "COC(Cl)Cl"}, {"compound_id": 2124917, "pref_name": "PEMETREXED", "inchikey": "WBXPDJSOTKVWSJ-ZDUSSCGKSA-N", "inchi": "InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1", "smiles": "Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1"}, {"compound_id": 3428507, "pref_name": "HEPTYL-CARBAMIC ACID 3-({ISOPROPYL-[3-(9-OXO-9H-XANTHEN-3-YLOXY)-PROPYL]-AMINO}-METHYL)-PHENYL ESTER ", "inchikey": "BYFZVGVLIHTPKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H42N2O5/c1-4-5-6-7-10-19-35-34(38)40-28-14-11-13-26(22-28)24-36(25(2)3)20-12-21-39-27-17-18-30-32(23-27)41-31-16-9-8-15-29(31)33(30)37/h8-9,11,13-18,22-23,25H,4-7,10,12,19-21,24H2,1-3H3,(H,35,38)", "smiles": "CCCCCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3C(=O)c4ccccc4Oc3c2)C(C)C)c1"}, {"compound_id": 3198270, "pref_name": "TERT-BUTYLSULFENYL DIMETHYLDITHIOCARBAMATE", "inchikey": "RZRJACCZWZTYJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NS3/c1-7(2,3)11-10-6(9)8(4)5/h1-5H3", "smiles": "CN(C)C(=S)SSC(C)(C)C"}, {"compound_id": 3436012, "pref_name": "6-(4-BROMOPHENYL)-5-(4-BROMOPHENYLAMINO)-3-(3,4-DICHLOROPHENYL)-2-THIOXO-2,3-DIHYDROTHIAZOLO[4,5-D]PYRIMIDIN-7(6H)-ONE", "inchikey": "LQVQFBXNTLJIQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H12Br2Cl2N4OS2/c24-12-1-5-14(6-2-12)28-22-29-20-19(21(32)31(22)15-7-3-13(25)4-8-15)34-23(33)30(20)16-9-10-17(26)18(27)11-16/h1-11H,(H,28,29)", "smiles": "Clc1ccc(cc1Cl)N2C(=S)SC3=C2N=C(Nc4ccc(Br)cc4)N(C3=O)c5ccc(Br)cc5"}, {"compound_id": 3434638, "pref_name": "PINOLIDE", "inchikey": "KQJGPGHQDDZVHJ-KWMQPODMSA-N", "inchi": "InChI=1S/C12H20O5/c1-2-5-10-11(15)8(13)6-3-4-7-9(14)12(16)17-10/h3,6,8-11,13-15H,2,4-5,7H2,1H3/b6-3+/t8-,9+,10-,11+/m1/s1", "smiles": "CCC[C@H]1OC(=O)[C@@H](O)CC\\C=C\\[C@@H](O)[C@@H]1O"}, {"compound_id": 3244247, "pref_name": "7-ETHOXY-6-METHOXY-2,2-DIMETHYLCHROMENE", "inchikey": "RFJPSAYWKBGVAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3", "smiles": "CCOc1cc2c(C=CC(C)(C)O2)cc1OC"}, {"compound_id": 3440674, "pref_name": "5-(5-BROMO-4-(4-(2-BROMO-1,1,2-TRIFLUOROETHOXY)PHENYL)-3-METHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "LILSGWMQSBFTCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14Br2ClF4N3OS/c1-10-15(11-6-8-12(9-7-11)33-22(28,29)21(24)27)18(23)34-17(10)20-30-19(31-32(20)2)16-13(25)4-3-5-14(16)26/h3-9,21H,1-2H3", "smiles": "Cc1c(sc(Br)c1c2ccc(OC(F)(F)C(F)Br)cc2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 2127511, "pref_name": "NEMONOXACIN", "inchikey": "AVPQPGFLVZTJOR-RYUDHWBXSA-N", "inchi": "InChI=1S/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)/t11-,12-/m0/s1", "smiles": "COc1c(N2C[C@@H](C)C[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12"}, {"compound_id": 3441187, "pref_name": "METHYL 2,4,6-TRIMETHOXYBENZOATE", "inchikey": "CEARZEQLIHOYSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O5/c1-13-7-5-8(14-2)10(11(12)16-4)9(6-7)15-3/h5-6H,1-4H3", "smiles": "COC(=O)c1c(OC)cc(OC)cc1OC"}, {"compound_id": 2126945, "pref_name": "HYDROXYZINE", "inchikey": "ZQDWXGKKHFNSQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2", "smiles": "OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1"}, {"compound_id": 3430309, "pref_name": "(5-CHLOROTHIOPHEN-2-YLMETHYL)-[2-(4-METHANESULFONYLPHENYL)-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]AMINE ", "inchikey": "XCXPEOSNNAWFBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClF3N3O2S2/c1-28(25,26)12-5-2-10(3-6-12)16-23-13(17(19,20)21)8-15(24-16)22-9-11-4-7-14(18)27-11/h2-8H,9H2,1H3,(H,22,23,24)", "smiles": "CS(=O)(=O)c1ccc(cc1)c2nc(NCc3ccc(Cl)s3)cc(n2)C(F)(F)F"}, {"compound_id": 3210047, "pref_name": "A-[2-[BIS(ISOPROPYL)AMINO]ETHYL]-A-PHENYLPYRIDINE-2-ACETONITRILE", "inchikey": "SSDIPWVFVFRNKB-UHFFFAOYSA-N", "inchi": "InChI=1/C21H27N3/c1-17(2)24(18(3)4)15-13-21(16-22,19-10-6-5-7-11-19)20-12-8-9-14-23-20/h5-12,14,17-18H,13,15H2,1-4H3", "smiles": "N#CC(C1=NC=CC=C1)(C=2C=CC=CC2)CCN(C(C)C)C(C)C"}, {"compound_id": 3240121, "pref_name": "ESOMEPRAZOLE POTASSIUM", "inchikey": "FOFFPEFVSRGLOZ-JIDHJSLPSA-N", "inchi": "InChI=1S/C17H18N3O3S.K/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1/t24-;/m0./s1", "smiles": "[K+].COC1=CC2=C([N-]C(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1"}, {"compound_id": 3442189, "pref_name": "2-(4-CHLOROBENZYL)-8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "DLVQXBOERJRBDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN4O4/c1-13-16-5-4-6-17(31-22-24-18(29-2)11-19(25-22)30-3)20(16)21(28)27(26-13)12-14-7-9-15(23)10-8-14/h4-11H,12H2,1-3H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(Cc4ccc(Cl)cc4)C(=O)c23)C)n1"}, {"compound_id": 3253298, "pref_name": "ETHANOL, 2,2'-(BENZYLIMINO)DI-", "inchikey": "MIZIOHLLYXVEHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2", "smiles": "OCCN(CCO)Cc1ccccc1"}, {"compound_id": 3209478, "pref_name": "(E)-5-UNDECYLIDENEFURAN-2(5H)-ONE", "inchikey": "QIKKUOPGWZUABH-SDNWHVSQSA-N", "inchi": "InChI=1/C15H24O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-15(16)17-14/h11-13H,2-10H2,1H3", "smiles": "O=C1OC(C=C1)=CCCCCCCCCCC"}, {"compound_id": 3194765, "pref_name": "C12 ALCOHOL, PREDOMINATELY LINEAR 30 EO", "inchikey": "MKHVVMHCMNBQSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C72H146O31/c1-2-3-4-5-6-7-8-9-10-11-13-74-15-17-76-19-21-78-23-25-80-27-29-82-31-33-84-35-37-86-39-41-88-43-45-90-47-49-92-51-53-94-55-57-96-59-61-98-63-65-100-67-69-102-71-72-103-70-68-101-66-64-99-62-60-97-58-56-95-54-52-93-50-48-91-46-44-89-42-40-87-38-36-85-34-32-83-30-28-81-26-24-79-22-20-77-18-16-75-14-12-73/h73H,2-72H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3449406, "pref_name": "8ALPHA-ISOPROPYL-1,2-DIMETHYL-4-HYDROXY-6,7,9-TRIHYDRONAPHTHALENE", "inchikey": "QSJUMAYYXBHHJD-GFCCVEGCSA-N", "inchi": "InChI=1S/C15H22O/c1-9(2)12-5-6-13-14(8-12)11(4)10(3)7-15(13)16/h7,9,12,16H,5-6,8H2,1-4H3/t12-/m1/s1", "smiles": "CC(C)[C@@H]1CCc2c(O)cc(C)c(C)c2C1"}, {"compound_id": 3448324, "pref_name": "6-BROMO-7-ISOBUTYL-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "FVUBKPQWWBEGTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13BrN2O2/c1-8(2)7-9-11(16)12-13(15(20)14(9)19)18-6-4-3-5-10(18)17-12/h3-6,8H,7H2,1-2H3", "smiles": "CC(C)CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3254987, "pref_name": "4-[(2-FLUOROPHENYL)METHYLENE]-2-PHENYLOXAZOL-5(4H)-ONE", "inchikey": "KWHLRZLVGDQLNC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H10FNO2/c17-13-9-5-4-8-12(13)10-14-16(19)20-15(18-14)11-6-2-1-3-7-11/h1-10H", "smiles": "O=C1OC(=NC1=CC=2C=CC=CC2F)C=3C=CC=CC3"}, {"compound_id": 3453652, "pref_name": "2-ISOPROPYL-5-METHYLPHENYL 3-(2,4-DICHLOROPHENYL)ACRYLATE", "inchikey": "RPMPLFKVANMAFW-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H18Cl2O2/c1-12(2)16-8-4-13(3)10-18(16)23-19(22)9-6-14-5-7-15(20)11-17(14)21/h4-12H,1-3H3/b9-6+", "smiles": "CC(C)c1ccc(C)cc1OC(=O)\\C=C\\c2ccc(Cl)cc2Cl"}, {"compound_id": 3235861, "pref_name": "ALUMINIUM ORTHOPHOSPHATE", "inchikey": "ILRRQNADMUWWFW-UHFFFAOYSA-K", "inchi": "InChI=1/Al.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3/rAlO4P/c2-6-3-1(4-6)5-6", "smiles": "O=P12O[Al](O1)O2"}, {"compound_id": 3219251, "pref_name": "3-TERT-BUTYLPHENOL", "inchikey": "CYEKUDPFXBLGHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3", "smiles": "CC(C)(C)C1=CC(=CC=C1)O"}, {"compound_id": 3236783, "pref_name": "SODIUM 1-(2-ETHYLHEXYL) 4-HEXYL 2-SULPHONATOSUCCINATE", "inchikey": "VNKNAOUQMIGCIQ-UHFFFAOYSA-M", "inchi": "InChI=1/C18H34O7S.Na/c1-4-7-9-10-12-24-17(19)13-16(26(21,22)23)18(20)25-14-15(6-3)11-8-5-2;/h15-16H,4-14H2,1-3H3,(H,21,22,23);/q;+1/p-1", "smiles": "[Na+].O=C(OCCCCCC)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]"}, {"compound_id": 3198034, "pref_name": "2,2',2''-[BENZENE-1,2,3-TRIYLTRI(OXY)]TRIS[N,N-DIETHYLETHYLAMINE]", "inchikey": "ICLWTJIMXVISSR-UHFFFAOYSA-N", "inchi": "InChI=1/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3", "smiles": "O(C1=CC=CC(OCCN(CC)CC)=C1OCCN(CC)CC)CCN(CC)CC"}, {"compound_id": 3258803, "pref_name": "DEHYDROARIPIPRAZOLE", "inchikey": "CDONPRYEWWPREK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)", "smiles": "C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl"}, {"compound_id": 2123791, "pref_name": "EFAVIRENZ", "inchikey": "XPOQHMRABVBWPR-ZDUSSCGKSA-N", "inchi": "InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1", "smiles": "O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1"}, {"compound_id": 3458847, "pref_name": "3-(4-METHOXYPHENYL)-4-((2-(4-NITROPHENYL)-1H-BENZO[D]IMIDAZOL-1-YL)METHYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "OPQKEYMEWLQYKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N5O5/c1-32-18-12-10-16(11-13-18)27-21(23(29)33-25-27)14-26-20-5-3-2-4-19(20)24-22(26)15-6-8-17(9-7-15)28(30)31/h2-13H,14H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5ccc(cc5)[N+](=O)[O-]"}, {"compound_id": 3435541, "pref_name": "ETHYL 3-(N-ACETYL-N-BUTYLAMINO)PROPIONATE", "inchikey": "VZRKEAFHFMSHCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3", "smiles": "CCCCN(CCC(=O)OCC)C(=O)C"}, {"compound_id": 2318892, "pref_name": "TROVAFLOXACIN", "inchikey": "WVPSKSLAZQPAKQ-CDMJZVDBSA-N", "inchi": "InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+", "smiles": "N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12"}, {"compound_id": 3225083, "pref_name": "BENZYLDIMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "CRGOPMLUWCMMCK-UHFFFAOYSA-M", "inchi": "InChI=1/C15H22NO2.ClH/c1-13(2)15(17)18-11-10-16(3,4)12-14-8-6-5-7-9-14;/h5-9H,1,10-12H2,2-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](C)(C)CC=1C=CC=CC1)C(=C)C"}, {"compound_id": 3228335, "pref_name": "BIS(ALLYLOXY)PROPAN-1-OL", "inchikey": "SZKBKSIMUIHRTI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O3/c1-4-7-11-9(10,6-3)12-8-5-2/h4-5,10H,1-2,6-8H2,3H3", "smiles": "OC(OCC=C)(OCC=C)CC"}, {"compound_id": 3453735, "pref_name": "3-{5-[4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL]-6-FLUOROBENZOTHIAZOL-2-YLTHIO}PROPANOIC ACID", "inchikey": "QWZASQBFOAIFBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11F3N4O3S2/c1-6-19-21(14(24)20(6)12(16)17)9-5-8-10(4-7(9)15)26-13(18-8)25-3-2-11(22)23/h4-5,12H,2-3H2,1H3,(H,22,23)", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc3nc(SCCC(=O)O)sc3cc2F"}, {"compound_id": 3194670, "pref_name": "2-FURANYLMETHYL 4-[(1-BUTYL-5-CYANO-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXOPYRIDIN-3-YL)AZO]BENZOATE", "inchikey": "WDNKKPQJSOBJHL-UHFFFAOYSA-N", "inchi": "InChI=1/C23H22N4O5/c1-3-4-11-27-21(28)19(13-24)15(2)20(22(27)29)26-25-17-9-7-16(8-10-17)23(30)32-14-18-6-5-12-31-18/h5-10,12,29H,3-4,11,14H2,1-2H3", "smiles": "N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(C=C2)C(=O)OCC=3OC=CC3)C1C)CCCC"}, {"compound_id": 3448429, "pref_name": "5,6-DIMETHYL-1-(4-METHYLBENZYL)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "ATFCXHPGRWFHPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3/c1-11-4-6-14(7-5-11)10-20-16-9-13(3)12(2)8-15(16)19-17(20)18/h4-9H,10H2,1-3H3,(H2,18,19)", "smiles": "Cc1ccc(Cn2c(N)nc3cc(C)c(C)cc23)cc1"}, {"compound_id": 3452479, "pref_name": "3-CYCLOHEXYL-2-(-((8S,9S,10R,13R,14S,17R)-10,13-DIMETHYL-17-((R)-6-METHYLHEPTAN-2-YL)OCTAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6(10H,12H,13H,14H,15H,16H,17H)-YLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "PGVVVUZYUIYSGT-WOJJLPGQSA-N", "inchi": "InChI=1S/C36H59N3OS/c1-24(2)12-11-13-25(3)28-17-18-29-27-22-32(31-16-9-10-20-35(31,4)30(27)19-21-36(28,29)5)37-38-34-39(33(40)23-41-34)26-14-7-6-8-15-26/h24-31H,6-23H2,1-5H3/b37-32+,38-34-/t25-,27+,28-,29+,30+,31?,35-,36-/m1/s1", "smiles": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C\\C(=N/N=C/4\\SCC(=O)N4C5CCCCC5)\\C6CCCC[C@]6(C)[C@H]3CC[C@]12C"}, {"compound_id": 3218404, "pref_name": "6-(TERT-BUTYLSULFONYL)-2-METHYLPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE", "inchikey": "ODVSVKPPVBSCJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N4O2S/c1-7-5-9-13-6-8(10(12)15(9)14-7)18(16,17)11(2,3)4/h5-6H,12H2,1-4H3", "smiles": "CC1=NN2C(=C1)N=CC(=C2N)S(=O)(=O)C(C)(C)C"}, {"compound_id": 3228245, "pref_name": "P-TERT-BUTYLETHYLBENZENE", "inchikey": "OYBFKZHDPTTWGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18/c1-5-10-6-8-11(9-7-10)12(2,3)4/h6-9H,5H2,1-4H3", "smiles": "CCc1ccc(cc1)C(C)(C)C"}, {"compound_id": 3199437, "pref_name": "SALAFIBRATE", "inchikey": "GVOWJSGFINMTQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H32Cl2O10/c1-20(35)41-27-9-7-6-8-26(27)28(36)42-25(18-39-29(37)31(2,3)43-23-14-10-21(33)11-15-23)19-40-30(38)32(4,5)44-24-16-12-22(34)13-17-24/h6-17,25H,18-19H2,1-5H3", "smiles": "CC(=O)Oc1ccccc1C(=O)OC(COC(=O)C(C)(C)Oc2ccc(Cl)cc2)COC(=O)C(C)(C)Oc3ccc(Cl)cc3"}, {"compound_id": 3238067, "pref_name": "BENCIANOL", "inchikey": "NGJOOUAZHCZCOW-WNCULLNHSA-N", "inchi": "InChI=1/C28H22O6/c29-20-14-22(30)21-16-23(31)27(32-25(21)15-20)17-11-12-24-26(13-17)34-28(33-24,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,23,27,29-31H,16H2", "smiles": "OC=1C=C(O)C2=C(OC(C3=CC=C4OC(OC4=C3)(C=5C=CC=CC5)C=6C=CC=CC6)C(O)C2)C1"}, {"compound_id": 3204394, "pref_name": "METHYL PHENYLGLYCOLATE", "inchikey": "ITATYELQCJRCCK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3", "smiles": "O=C(OC)C(O)C=1C=CC=CC1"}, {"compound_id": 3223600, "pref_name": "2-HEPTADECYL-3H-PYRAZOLO(1,5-A)BENZIMIDAZOLE-6-SULPHONIC ACID", "inchikey": "PPVCZORCMVDSHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H41N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-26-27-24-21-23(33(30,31)32)18-19-25(24)29(26)28-22/h18-19,21H,2-17,20H2,1H3,(H,30,31,32)", "smiles": "CCCCCCCCCCCCCCCCCC1=Nn2c(C1)nc1c2ccc(c1)S(=O)(=O)O"}, {"compound_id": 3207970, "pref_name": "ETHYL 2-PHENYLPROPIONATE", "inchikey": "UTUVIKZNQWNGIM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3", "smiles": "O=C(OCC)C(C=1C=CC=CC1)C"}, {"compound_id": 3206244, "pref_name": "4-(DODECYLAMINO)-4-OXOISOCROTONIC ACID", "inchikey": "OEWYPDFKPCJYMS-SEYXRHQNSA-N", "inchi": "InChI=1/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(19)20/h12-13H,2-11,14H2,1H3,(H,17,18)(H,19,20)", "smiles": "O=C(O)C=CC(=O)NCCCCCCCCCCCC"}, {"compound_id": 3253717, "pref_name": "5H-FURO(3,2-G)(1)BENZOPYRAN-5-ONE, 7-(HYDROXYMETHYL)-4-METHOXY-", "inchikey": "QBZKHNHPZMJJJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O5/c1-16-13-8-2-3-17-10(8)5-11-12(13)9(15)4-7(6-14)18-11/h2-5,14H,6H2,1H3", "smiles": "COC1=C2C=COC2=CC2=C1C(=O)C=C(CO)O2"}, {"compound_id": 3428839, "pref_name": "N-{4-[3-BUTYL-5-(4-TRIFLUOROMETHYL-BENZYLSULFANYL)-[1,2,4]TRIAZOL-4-YLMETHYL]-PHENYL}-PHTHALAMIC ACID ", "inchikey": "SGEGBEUOBCQLKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H27F3N4O3S/c1-2-3-8-25-34-35-28(40-18-20-9-13-21(14-10-20)29(30,31)32)36(25)17-19-11-15-22(16-12-19)33-26(37)23-6-4-5-7-24(23)27(38)39/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,33,37)(H,38,39)", "smiles": "CCCCc1nnc(SCc2ccc(cc2)C(F)(F)F)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3193139, "pref_name": "2,6-DIFLUOROBENZYL ALCOHOL", "inchikey": "LVICICZQETYOGS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F2O/c8-6-2-1-3-7(9)5(6)4-10/h1-3,10H,4H2", "smiles": "FC1=CC=CC(F)=C1CO"}, {"compound_id": 2125840, "pref_name": "ARIMOCLOMOL", "inchikey": "SGEIEGAXKLMUIZ-XUVDNFPMSA-N", "inchi": "InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1", "smiles": "[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1"}, {"compound_id": 3458525, "pref_name": "(3-BROMO-PROPYL)-(6-METHOXY-BENZOTHIAZOL-2-YL)-AMINE", "inchikey": "DSNSMQMLYGWEFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13BrN2OS/c1-15-8-3-4-9-10(7-8)16-11(14-9)13-6-2-5-12/h3-4,7H,2,5-6H2,1H3,(H,13,14)", "smiles": "COc1ccc2nc(NCCCBr)sc2c1"}, {"compound_id": 3204437, "pref_name": "AFLATOXIN Q1 ", "inchikey": "GYNOTJLCULOEIM-VYNLQGFGSA-N", "inchi": "InChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3/t6-,7?,17+/m0/s1", "smiles": "COc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c1C(CC(=O)c1c(=O)o2)O"}, {"compound_id": 3122940, "pref_name": "ICOMIDOCHOLIC ACID", "inchikey": "SHKXZIQNFMOPBS-OOMQYRRCSA-N", "inchi": "InChI=1S/C44H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)45-34-27-28-43(3)33(29-34)30-38(46)42-36-25-24-35(32(2)23-26-41(49)50)44(36,4)39(47)31-37(42)43/h32-39,42,46-47H,5-31H2,1-4H3,(H,45,48)(H,49,50)/t32-,33+,34+,35-,36+,37+,38-,39+,42+,43+,44-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12"}, {"compound_id": 2123633, "pref_name": "DESOXYCORTICOSTERONE PIVALATE", "inchikey": "VVOIQBFMTVCINR-WWMZEODYSA-N", "inchi": "InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1", "smiles": "CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3223790, "pref_name": "TRIS(2,5-XYLYL) PHOSPHATE", "inchikey": "MDHAARLWBHZGIP-UHFFFAOYSA-N", "inchi": "InChI=1/C24H27O4P/c1-16-7-10-19(4)22(13-16)26-29(25,27-23-14-17(2)8-11-20(23)5)28-24-15-18(3)9-12-21(24)6/h7-15H,1-6H3", "smiles": "O=P(OC1=CC(=CC=C1C)C)(OC2=CC(=CC=C2C)C)OC3=CC(=CC=C3C)C"}, {"compound_id": 3256721, "pref_name": "ISOPROPYL 2-BROMO-2-METHYLPROPIONATE", "inchikey": "UNZJYKKJZGIFCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13BrO2/c1-5(2)10-6(9)7(3,4)8/h5H,1-4H3", "smiles": "CC(C)OC(=O)C(C)(C)Br"}, {"compound_id": 2125765, "pref_name": "AMDOXOVIR", "inchikey": "RLAHNGKRJJEIJL-RFZPGFLSSA-N", "inchi": "InChI=1S/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14)/t4-,5-/m1/s1", "smiles": "Nc1nc(N)c2ncn([C@H]3CO[C@@H](CO)O3)c2n1"}, {"compound_id": 2123941, "pref_name": "ETIDRONATE DISODIUM", "inchikey": "GWBBVOVXJZATQQ-UHFFFAOYSA-L", "inchi": "InChI=1S/C2H8O7P2.2Na/c1-2(3,10(4,5)6)11(7,8)9;;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2", "smiles": "CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]"}, {"compound_id": 3460109, "pref_name": "3-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)-N-PHENYLPROPANAMIDE", "inchikey": "PUSKQLSZSCOWSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3/c1-10-14-12(17(19)20)9-16(10)8-7-13(18)15-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,18)", "smiles": "Cc1nc(cn1CCC(=O)Nc2ccccc2)[N+](=O)[O-]"}, {"compound_id": 3217568, "pref_name": "4-(BENZOYLDIOXY)-4-OXOBUTYRIC ACID", "inchikey": "QUZPSMZNTIBYAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O6/c12-9(13)6-7-10(14)16-17-11(15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)", "smiles": "OC(=O)CCC(=O)OOC(=O)c1ccccc1"}, {"compound_id": 3236714, "pref_name": "(METHYLSULPHINYL)BENZENE", "inchikey": "JXTGICXCHWMCPM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3", "smiles": "O=S(C=1C=CC=CC1)C"}, {"compound_id": 3429410, "pref_name": "N-(4-BROMOPHENYL)-5-HYDROXY-3-OXO-1,2-DIPHENYL-2,3-DIHYDRO-1H-PYRAZOLE-4-CARBOXAMIDE ", "inchikey": "VEFZCIYCJKMBDH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16BrN3O3/c23-15-11-13-16(14-12-15)24-20(27)19-21(28)25(17-7-3-1-4-8-17)26(22(19)29)18-9-5-2-6-10-18/h1-14,28H,(H,24,27)", "smiles": "OC1=C(C(=O)Nc2ccc(Br)cc2)C(=O)N(N1c3ccccc3)c4ccccc4"}, {"compound_id": 3236085, "pref_name": "1,4-DIAMINOANTHRAQUINONE", "inchikey": "FBMQNRKSAWNXBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H2", "smiles": "Nc1ccc(N)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3242554, "pref_name": "ETHANOL, 2-(PHENYLMETHOXY)-", "inchikey": "CUZKCNWZBXLAJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2", "smiles": "OCCOCc1ccccc1"}, {"compound_id": 3211622, "pref_name": "ETHANONE, 1-(3-HYDROXYPHENYL)-", "inchikey": "LUJMEECXHPYQOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3", "smiles": "CC(=O)c1cccc(O)c1"}, {"compound_id": 3229454, "pref_name": "[(2-ETHYL-6-METHYLPHENYL)(ISOPROPOXYMETHYL)AMINO](OXO)ACETIC ACID", "inchikey": "FOUCQDUBSRSTBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO4/c1-5-12-8-6-7-11(4)13(12)16(9-20-10(2)3)14(17)15(18)19/h6-8,10H,5,9H2,1-4H3,(H,18,19)", "smiles": "O=C(O)C(=O)N(COC(C)C)c1c(C)cccc1CC"}, {"compound_id": 3219843, "pref_name": "O-(ALLYLOXY)PHENETOLE", "inchikey": "UCMXTTKAPKCTNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-3-9-13-11-8-6-5-7-10(11)12-4-2/h3,5-8H,1,4,9H2,2H3", "smiles": "CCOc1ccccc1OCC=C"}, {"compound_id": 3200595, "pref_name": "9,10-ANTHRACENEDIONE, 4,8-DIAMINO-2-(4-ETHOXYPHENYL)-1,5-DIHYDROXY-", "inchikey": "YYBSEGBOVVQCAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O5/c1-2-29-11-5-3-10(4-6-11)12-9-14(24)17-19(20(12)26)22(28)16-13(23)7-8-15(25)18(16)21(17)27/h3-9,25-26H,2,23-24H2,1H3", "smiles": "CCOc1ccc(cc1)c1c(O)c2c(c(N)c1)C(=O)c1c(O)ccc(N)c1C2=O"}, {"compound_id": 3242294, "pref_name": "3-EPI-PERIPLOGENIN", "inchikey": "QJPCKAJTLHDNCS-KQDSFGJDSA-N", "inchi": "InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16-,17+,18-,20-,21-,22+,23+/m1/s1", "smiles": "C[C@]12CC[C@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O"}, {"compound_id": 3235377, "pref_name": "3-ETHYL-5,6-DIMETHYL-2-[2-(PHENYLAMINO)VINYL]BENZOXAZOLIUM IODIDE", "inchikey": "ZQOJNJPQLBYVTD-UHFFFAOYSA-N", "inchi": "InChI=1/C19H20N2O.HI/c1-4-21-17-12-14(2)15(3)13-18(17)22-19(21)10-11-20-16-8-6-5-7-9-16;/h5-13H,4H2,1-3H3;1H", "smiles": "[I-].O1C=2C=C(C(=CC2[N+](=C1C=CNC=3C=CC=CC3)CC)C)C"}, {"compound_id": 3238309, "pref_name": "2'-HYDROXY-5'-METHYLPROPIOPHENONE", "inchikey": "CXZJBPYDVCLMFX-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-3-9(11)8-6-7(2)4-5-10(8)12/h4-6,12H,3H2,1-2H3", "smiles": "O=C(C1=CC(=CC=C1O)C)CC"}, {"compound_id": 3445094, "pref_name": "3-(4-METHYL-BORNANESEMICARBAZONE)-2-PHENYL-3H-QUINAZOLIN-4-ONE", "inchikey": "YTYZTTCFGXPQPQ-OOAXWGSJSA-N", "inchi": "InChI=1S/C25H27N5O2/c1-24(2)17-13-14-25(24,3)20(15-17)27-28-23(32)29-30-21(16-9-5-4-6-10-16)26-19-12-8-7-11-18(19)22(30)31/h4-12,17H,13-15H2,1-3H3,(H2,28,29,32)/b27-20-", "smiles": "CC1(C)C2CCC1(C)\\C(=N/NC(=O)NN3C(=O)c4ccccc4N=C3c5ccccc5)\\C2"}, {"compound_id": 3459965, "pref_name": "4-AMINO-N-((3-(2-METHOXYPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE", "inchikey": "YEOIWUMFEMCNBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O4S/c1-30-20-9-5-4-8-19(20)26-21(25-18-7-3-2-6-17(18)22(26)27)14-24-31(28,29)16-12-10-15(23)11-13-16/h2-13,24H,14,23H2,1H3", "smiles": "COc1ccccc1N2C(=Nc3ccccc3C2=O)CNS(=O)(=O)c4ccc(N)cc4"}, {"compound_id": 3218528, "pref_name": "3-HYDROXY-4-[[4'-[[1-HYDROXY-6-(PHENYLAMINO)-3-SULPHO-2-NAPHTHYL]AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "RDPSJFKAXIQCFK-UHFFFAOYSA-N", "inchi": "InChI=1/C40H31N5O13S3/c1-57-33-18-22(8-14-31(33)42-44-37-29-13-11-28(59(48,49)50)17-25(29)21-36(40(37)47)61(54,55)56)23-9-15-32(34(19-23)58-2)43-45-38-35(60(51,52)53)20-24-16-27(10-12-30(24)39(38)46)41-26-6-4-3-5-7-26/h3-21,41,46-47H,1-2H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)", "smiles": "O=S(=O)(O)C=1C=CC=2C(C1)=CC(=C(O)C2N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C(O)=C6C=CC(=CC6=CC5S(=O)(=O)O)NC=7C=CC=CC7)C(OC)=C4)S(=O)(=O)O"}, {"compound_id": 3257846, "pref_name": "4,4-[(DIOCTYLSTANNYLENE)BIS(OXY)]BIS[4-OXOISOCROTONIC]ACID", "inchikey": "WNEDOMBPJDUQPS-BFIADXHOSA-L", "inchi": "InChI=1S/2C8H17.2C4H4O4.Sn/c2*1-3-5-7-8-6-4-2;2*5-3(6)1-2-4(7)8;/h2*1,3-8H2,2H3;2*1-2H,(H,5,6)(H,7,8);/q;;;;+2/p-2/b;;2*2-1-;", "smiles": "CCCCCCCC[Sn](CCCCCCCC)(OC(=O)C=C/C(O)=O)OC(=O)C=C/C(O)=O"}, {"compound_id": 3225155, "pref_name": "1,3,5-TRIAZIN-2(1H)-ONE, TETRAHYDRO-", "inchikey": "GZMPNWZNKXKPGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7N3O/c7-3-5-1-4-2-6-3/h4H,1-2H2,(H2,5,6,7)", "smiles": "O=C1NCNCN1"}, {"compound_id": 3214754, "pref_name": "1-(CYANOMETHYL)-2-[[4-(DIBUTYLAMINO)-2-METHYLPHENYL]AZO]-1H-IMIDAZOLE-4,5-DICARBONITRILE", "inchikey": "YMLKEZIMEARDDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C22H26N8/c1-4-6-11-29(12-7-5-2)18-8-9-19(17(3)14-18)27-28-22-26-20(15-24)21(16-25)30(22)13-10-23/h8-9,14H,4-7,11-13H2,1-3H3", "smiles": "N#CC=1N=C(N=NC2=CC=C(C=C2C)N(CCCC)CCCC)N(C1C#N)CC#N"}, {"compound_id": 3260725, "pref_name": "2-PHENYLPYRENE", "inchikey": "CCIRWPQIFNLNMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14/c1-2-5-15(6-3-1)20-13-18-11-9-16-7-4-8-17-10-12-19(14-20)22(18)21(16)17/h1-14H", "smiles": "c1ccc(cc1)c1cc2ccc3cccc4ccc(c1)c2c34"}, {"compound_id": 3433907, "pref_name": "2-CHLORO-5-(((E)-2-(((E)-MESITYLDIAZENYL)(NITRO)METHYLENE)IMIDAZOLIDIN-1-YL)METHYL)PYRIDINE", "inchikey": "QWFAKRHBOCIJNJ-NVGBRHKGSA-N", "inchi": "InChI=1S/C19H21ClN6O2/c1-12-8-13(2)17(14(3)9-12)23-24-19(26(27)28)18-21-6-7-25(18)11-15-4-5-16(20)22-10-15/h4-5,8-10,21H,6-7,11H2,1-3H3/b19-18+,24-23+", "smiles": "Cc1cc(C)c(N=N\\C(=C/2\\NCCN2Cc3ccc(Cl)nc3)\\[N+](=O)[O-])c(C)c1"}, {"compound_id": 3258105, "pref_name": "MARIDOMYCIN III", "inchikey": "FFXJTOKFQATYBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H67NO16/c1-11-30(45)55-29-19-32(47)51-22(4)18-28-27(54-28)14-13-26(44)21(3)17-25(15-16-43)37(38(29)50-10)58-40-35(48)34(42(8)9)36(23(5)53-40)57-33-20-41(7,49)39(24(6)52-33)56-31(46)12-2/h13-14,16,21-29,33-40,44,48-49H,11-12,15,17-20H2,1-10H3", "smiles": "CCC(=O)OC1CC(=O)OC(C)CC2OC2C=CC(O)C(C)CC(CC=O)C(OC3OC(C)C(OC4CC(C)(O)C(OC(=O)CC)C(C)O4)C(C3O)N(C)C)C1OC"}, {"compound_id": 2126275, "pref_name": "CLAZOSENTAN", "inchikey": "LFWCJABOXHSRGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)", "smiles": "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1OCCO"}, {"compound_id": 3213897, "pref_name": "4-METHYLPENT-4-ENE-1-OL", "inchikey": "LOFHPLKGPULNQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-6(2)4-3-5-7/h7H,1,3-5H2,2H3", "smiles": "CC(=C)CCCO"}, {"compound_id": 3435823, "pref_name": "5-(4-ETHOXY-3-METHOXY-BENZYL)-3-NAPHTHALEN-1-YL-4,5-DIHYDRO-ISOXAZOLE", "inchikey": "MYNBJEWZSMZCSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23NO3/c1-3-26-22-12-11-16(14-23(22)25-2)13-18-15-21(24-27-18)20-10-6-8-17-7-4-5-9-19(17)20/h4-12,14,18H,3,13,15H2,1-2H3", "smiles": "CCOc1ccc(CC2CC(=NO2)c3cccc4ccccc34)cc1OC"}, {"compound_id": 3253428, "pref_name": "FLAVIN ADENINE DINUCLEOTIDE", "inchikey": "VWWQXMAJTJZDQX-UYBVJOGSSA-N", "inchi": "InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1", "smiles": "O=C2C3=Nc1cc(c(cc1N(C/3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C"}, {"compound_id": 3455685, "pref_name": "N-METHOXY-2-(5-METHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-2-OXOACETIMIDOYL CYANIDE ", "inchikey": "OHBLZKKJCOBMBA-IZZDOVSWSA-N", "inchi": "InChI=1S/C8H10N4O3/c1-5-3-7(12-15-5)10-8(13)6(4-9)11-14-2/h5H,3H2,1-2H3,(H,10,12,13)/b11-6+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(C)C1"}, {"compound_id": 3438527, "pref_name": "N-(4-BROMOPHENYL)-4-(1,3-DIOXOISOINDOLIN-2-YL)BUTANAMIDE", "inchikey": "ACDIPAYCXBYPDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrN2O3/c19-12-7-9-13(10-8-12)20-16(22)6-3-11-21-17(23)14-4-1-2-5-15(14)18(21)24/h1-2,4-5,7-10H,3,6,11H2,(H,20,22)", "smiles": "Brc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1"}, {"compound_id": 3204155, "pref_name": "SPIRAMYCIN, HEXANEDIOATE (1:1) (SALT)", "inchikey": "ACTOXUHEUCPTEW-RMUSUSJMSA-N", "inchi": "InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34?,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1", "smiles": "CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C.OC(=O)CCCCC(O)=O"}, {"compound_id": 3123007, "pref_name": "SY-5609", "inchikey": "JDJOUBVVSQDIRC-AWEZNQCLSA-N", "inchi": "InChI=1S/C23H26F3N6OP/c1-22(2)8-7-14(10-30-22)31-21-29-12-17(23(24,25)26)18(32-21)16-11-28-19-15(16)6-5-13(9-27)20(19)34(3,4)33/h5-6,11-12,14,28,30H,7-8,10H2,1-4H3,(H,29,31,32)/t14-/m0/s1", "smiles": "CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)CN1"}, {"compound_id": 3458943, "pref_name": "2-(E)-BENZYLIDENE-6-(N-METHYL-N-PHENYLAMINOMETHYL)CYCLOHEXANONE", "inchikey": "COUJMUBPPKBRFQ-OBGWFSINSA-N", "inchi": "InChI=1S/C21H23NO/c1-22(20-13-6-3-7-14-20)16-19-12-8-11-18(21(19)23)15-17-9-4-2-5-10-17/h2-7,9-10,13-15,19H,8,11-12,16H2,1H3/b18-15+", "smiles": "CN(CC1CCC\\C(=C/c2ccccc2)\\C1=O)c3ccccc3"}, {"compound_id": 3203772, "pref_name": "DIPROPYLAMINE", "inchikey": "WEHWNAOGRSTTBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3", "smiles": "CCCNCCC"}, {"compound_id": 3214457, "pref_name": "ETHENE, IODO-", "inchikey": "GHXZPUGJZVBLGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3I/c1-2-3/h2H,1H2", "smiles": "IC=C"}, {"compound_id": 3439747, "pref_name": "6-(4-FLUOROPHENYL)-4-(2-HYDROXYPHENYL)PYRIMIDINE-2(1H)-THIONE", "inchikey": "ADGCIOVNKLAMMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11FN2OS/c17-11-7-5-10(6-8-11)13-9-14(19-16(21)18-13)12-3-1-2-4-15(12)20/h1-9,20H,(H,18,19,21)", "smiles": "Oc1ccccc1C2=NC(=S)NC(=C2)c3ccc(F)cc3"}, {"compound_id": 3201159, "pref_name": "7-CHLORO-1-ETHYL-6-FLUORO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "WNNSMMJBBOPPOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClFNO3/c1-2-15-5-7(12(17)18)11(16)6-3-9(14)8(13)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)", "smiles": "CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(Cl)C=C12"}, {"compound_id": 3252626, "pref_name": "RONIPAMIL", "inchikey": "KLBJRPVUPJXXCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H48N2/c1-3-4-5-6-7-8-9-10-11-18-25-32(29-33,31-22-16-13-17-23-31)26-19-27-34(2)28-24-30-20-14-12-15-21-30/h12-17,20-23H,3-11,18-19,24-28H2,1-2H3", "smiles": "CCCCCCCCCCCCC(CCCN(C)CCc1ccccc1)(C#N)c2ccccc2"}, {"compound_id": 3234348, "pref_name": "V11294", "inchikey": "CGFRGBQJWVFTRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H31N5O2/c1-5-24-22-20-23(27-21(26-20)15(2)3)28(14-25-22)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17,24H,5-9,13H2,1-4H3", "smiles": "CCNc1c2c(nc(C(C)C)n2)n(Cc2ccc(c(c2)OC2CCCC2)OC)cn1"}, {"compound_id": 3260214, "pref_name": "2-(3,4-DIHYDRO-6-HYDROXY-2,5,7,8-TETRAMETHYL-2H-1-BENZOPYRAN-2-YL)ETHYL STEARATE", "inchikey": "HVIHEUQNVXCQBT-UHFFFAOYSA-N", "inchi": "InChI=1/C33H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)36-25-24-33(5)23-22-29-28(4)31(35)26(2)27(3)32(29)37-33/h35H,6-25H2,1-5H3", "smiles": "O=C(OCCC1(OC=2C(=C(C(O)=C(C2CC1)C)C)C)C)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3247170, "pref_name": "1-(4-AMINO-3,5-DICHLOROPHENYL)-2-[(3-METHYLBUTYL)AMINO]ETHAN-1-OL", "inchikey": "KWAPEXIWYNEGAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3", "smiles": "CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1"}, {"compound_id": 3458431, "pref_name": "(4-BENZYLIDENE-2-METHYLOXAZOL-5(4H)-YLIDENE)-2-(2,4-DINITROPHENYL)PHENYLHYDRAZONE", "inchikey": "LONKPFMIIVNKPC-MJWFKPOVSA-N", "inchi": "InChI=1S/C17H13N5O5/c1-11-18-15(9-12-5-3-2-4-6-12)17(27-11)20-19-14-8-7-13(21(23)24)10-16(14)22(25)26/h2-10,19H,1H3/b15-9+,20-17-", "smiles": "CC1=N\\C(=C\\c2ccccc2)\\C(=N\\Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])\\O1"}, {"compound_id": 3434041, "pref_name": "METHYL 7-(4-NITROPHENYLSULFONYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "DJWISEOFVHXBBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13N3O6S/c1-29-20(24)15-3-2-4-17-19(15)22-16-10-9-14(11-18(16)21-17)30(27,28)13-7-5-12(6-8-13)23(25)26/h2-11H,1H3", "smiles": "COC(=O)c1cccc2nc3cc(ccc3nc12)S(=O)(=O)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3211643, "pref_name": "2,4,6-TRIBUTYLPHENOL", "inchikey": "KHWQFISNNNRGLV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H30O/c1-4-7-10-15-13-16(11-8-5-2)18(19)17(14-15)12-9-6-3/h13-14,19H,4-12H2,1-3H3", "smiles": "OC=1C(=CC(=CC1CCCC)CCCC)CCCC"}, {"compound_id": 3242659, "pref_name": "ETHYL DOCOSA-4,8,12,15,19-PENTAENOATE", "inchikey": "BKTFPFLATXHRMR-UHFFFAOYSA-N", "inchi": "InChI=1/C24H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,9-10,12-13,16-17,20-21H,3-4,7-8,11,14-15,18-19,22-23H2,1-2H3", "smiles": "O=C(OCC)CCC=CCCC=CCCC=CCC=CCCC=CCC"}, {"compound_id": 3237078, "pref_name": "N-NITROSOPYRROLIDINE", "inchikey": "WNYADZVDBIBLJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2", "smiles": "C1CCN(C1)N=O"}, {"compound_id": 3458923, "pref_name": "2-AMINO-4-(6'-METHYL-2'-(P-TOLYLTHIO)QUINOLIN-3'-YL)-6-(PHENYLTHIO)PYRIDINE-3,5-DICARBONITRILE", "inchikey": "DHUNCGFLCPDGIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H21N5S2/c1-18-8-11-22(12-9-18)37-29-23(15-20-14-19(2)10-13-26(20)34-29)27-24(16-31)28(33)35-30(25(27)17-32)36-21-6-4-3-5-7-21/h3-15H,1-2H3,(H2,33,35)", "smiles": "Cc1ccc(Sc2nc3ccc(C)cc3cc2c4c(C#N)c(N)nc(Sc5ccccc5)c4C#N)cc1"}, {"compound_id": 3454175, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-((6-(1,1,1-TRIFLUOROPROPAN-2-YLOXY)PYRIDIN-3-YL)METHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "FAUGQYPDGFFMNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18ClF3N4O2/c1-4-11-13(17)14(24(3)23-11)15(25)22-8-10-5-6-12(21-7-10)26-9(2)16(18,19)20/h5-7,9H,4,8H2,1-3H3,(H,22,25)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(OC(C)C(F)(F)F)nc2)c1Cl"}, {"compound_id": 3236427, "pref_name": "1-METHYLINDAN", "inchikey": "FIPKSKMDTAQBDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12/c1-8-6-7-9-4-2-3-5-10(8)9/h2-5,8H,6-7H2,1H3", "smiles": "C=1C=CC2=C(C1)CCC2C"}, {"compound_id": 3211172, "pref_name": "3-[3,5-DI(TERT-BUTYL)-4-HYDROXYPHENYL]PROPANOHYDRAZIDE", "inchikey": "KMWIPXLIKIAZMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H28N2O2/c1-16(2,3)12-9-11(7-8-14(20)19-18)10-13(15(12)21)17(4,5)6/h9-10,21H,7-8,18H2,1-6H3,(H,19,20)", "smiles": "CC(C)(C)c1cc(CCC(=O)NN)cc(c1O)C(C)(C)C"}, {"compound_id": 3248368, "pref_name": "TRIS(ISOPROPYLPHENYL) PHOSPHATE", "inchikey": "LIPMRGQQBZJCTM-UHFFFAOYSA-N", "inchi": "InChI=1/C27H33O4P/c1-19(2)22-13-7-10-16-25(22)29-32(28,30-26-17-11-8-14-23(26)20(3)4)31-27-18-12-9-15-24(27)21(5)6/h7-21H,1-6H3", "smiles": "O=P(OC=1C=CC=CC1C(C)C)(OC=2C=CC=CC2C(C)C)OC=3C=CC=CC3C(C)C"}, {"compound_id": 3432356, "pref_name": "1-(5-(2,3-DICHLOROPHENYL)-4,5-DIHYDRO-3-(NAPHTH-1-YL)-1H-PYRAZOL-1-YL)ETHANONE ", "inchikey": "DVYIGQFDLARETD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16Cl2N2O/c1-13(26)25-20(17-10-5-11-18(22)21(17)23)12-19(24-25)16-9-4-7-14-6-2-3-8-15(14)16/h2-11,20H,12H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2cccc(Cl)c2Cl)c3cccc4ccccc34"}, {"compound_id": 3262316, "pref_name": "2,3-DIHYDRO-2,5,6-TRIMETHYLPYRAZINE", "inchikey": "YVYGFQPWNRTJNS-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12N2/c1-5-4-8-6(2)7(3)9-5/h5H,4H2,1-3H3", "smiles": "N1=C(C(=NC(C)C1)C)C"}, {"compound_id": 3228741, "pref_name": "TETRADECYL MERCAPTOACETATE", "inchikey": "LXDHBOICPCPCKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15-19/h19H,2-15H2,1H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CS"}, {"compound_id": 3231876, "pref_name": "4-CHLORO-2-NITROBENZOIC ACID", "inchikey": "JAHIPDTWWVYVRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)", "smiles": "OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]"}, {"compound_id": 3195862, "pref_name": "PEROXIDE, BIS(1-OXONONYL)", "inchikey": "FEZFGASTIQVZSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O4/c1-3-5-7-9-11-13-15-17(19)21-22-18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "smiles": "CCCCCCCCC(=O)OOC(=O)CCCCCCCC"}, {"compound_id": 3257284, "pref_name": "CROCONAZOLE", "inchikey": "WHPAGCJNPTUGGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2", "smiles": "Clc1cccc(COc2ccccc2C(=C)n2ccnc2)c1"}, {"compound_id": 3228192, "pref_name": "NONYLBENZENESULPHONIC ACID", "inchikey": "IVMUPSZAZLJPIM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O3S/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)19(16,17)18/h9-10,12-13H,2-8,11H2,1H3,(H,16,17,18)", "smiles": "O=S(=O)(O)C=1C=CC=CC1CCCCCCCCC"}, {"compound_id": 3434911, "pref_name": "N2-[1,1-DIMETHYL-2-(METHYLSULFONYL)ETHYL]-3-IODO-N1-[4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "WAJOQEHGHWBAMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19F4IN2O4S/c1-19(2,10-32(3,30)31)27-18(29)16-12(5-4-6-15(16)25)17(28)26-11-7-8-14(21)13(9-11)20(22,23)24/h4-9H,10H2,1-3H3,(H,26,28)(H,27,29)", "smiles": "CC(C)(CS(=O)(=O)C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(F)c(c2)C(F)(F)F"}, {"compound_id": 2126898, "pref_name": "H3B-6527", "inchikey": "MBWRLLRCTIYXDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34)", "smiles": "C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1"}, {"compound_id": 3434699, "pref_name": "2-ETHOXYETHYL 2-CYANO-3-((5-ISOPROPYLOXAZOL-2-YL)METHYLAMINO)-4-METHYLPENT-2-ENOATE", "inchikey": "DTCXAJVYZWPMCU-VKAVYKQESA-N", "inchi": "InChI=1S/C18H27N3O4/c1-6-23-7-8-24-18(22)14(9-19)17(13(4)5)21-11-16-20-10-15(25-16)12(2)3/h10,12-13,21H,6-8,11H2,1-5H3/b17-14-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1oc(cn1)C(C)C)\\C(C)C)\\C#N"}, {"compound_id": 3436939, "pref_name": "2,5-BIS(3-HYDROXY-4-METHOXYBENZYLIDENE)CYCLOPENTANONE ", "inchikey": "ZMTCLMVXXDGKGK-KAVGSWPWSA-N", "inchi": "InChI=1S/C21H20O5/c1-25-19-7-3-13(11-17(19)22)9-15-5-6-16(21(15)24)10-14-4-8-20(26-2)18(23)12-14/h3-4,7-12,22-23H,5-6H2,1-2H3/b15-9+,16-10+", "smiles": "COc1ccc(\\C=C\\2/CC\\C(=C/c3ccc(OC)c(O)c3)\\C2=O)cc1O"}, {"compound_id": 3221359, "pref_name": "CADINENE", "inchikey": "USDOQCCMRDNVAH-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3", "smiles": "C1=C(C)CC2C(C(=CCC2C(C)C)C)C1"}, {"compound_id": 2319677, "pref_name": "MEPHENTERMINE", "inchikey": "RXQCGGRTAILOIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3", "smiles": "CNC(C)(C)Cc1ccccc1"}, {"compound_id": 2324394, "pref_name": "SERTINDOLE", "inchikey": "GZKLJWGUPQBVJQ-UHFFFAOYSA-N", "inchi": 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"CCOC(=O)C1C(CC(=CC1=O)c2ccc(F)cc2)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3261074, "pref_name": "BENQUINOX", "inchikey": "MQIVNMHALJNFMG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H11N3O2/c17-13(10-4-2-1-3-5-10)15-14-11-6-8-12(16-18)9-7-11/h1-9,18H,(H,15,17)", "smiles": "O=C(NN=C1C=CC(=NO)C=C1)C=2C=CC=CC2"}, {"compound_id": 2123871, "pref_name": "ERYTHROMYCIN GLUCEPTATE", "inchikey": "ZXBDZLHAHGPXIG-VTXLJDRKSA-N", "inchi": "InChI=1S/C37H67NO13.C7H14O8/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2-6,8-13H,1H2,(H,14,15)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;2-,3-,4+,5-,6-/m11/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 2322194, "pref_name": "FK453", "inchikey": "OPLOPFHUHFGKMJ-JXOMPUQVSA-N", "inchi": "InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1", "smiles": "O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@@H]1CCO"}, {"compound_id": 3233358, "pref_name": "METHANONE, (2,5-DIETHOXY-4-NITROPHENYL)PHENYL-", "inchikey": "AHZAMSMMRIEQLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17NO5/c1-3-22-15-11-14(18(20)21)16(23-4-2)10-13(15)17(19)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3", "smiles": "CCOc1cc(C(=O)c2ccccc2)c(OCC)cc1[N+](=O)[O-]"}, {"compound_id": 3427062, "pref_name": "8-METHOXY-2-TRIFLUOROMETHYL-QUINOLINE-5-CARBOXYLIC ACID 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"InChI=1S/C19H17NO3/c1-13-7-5-6-10-15(13)18(22)17-16(21)12-20(19(17)23)11-14-8-3-2-4-9-14/h2-10,22H,11-12H2,1H3/b18-17-", "smiles": "Cc1ccccc1\\C(=C\\2/C(=O)CN(Cc3ccccc3)C2=O)\\O"}, {"compound_id": 3257849, "pref_name": "TETRAHYDROFURFURYL HYDROGEN SEBACATE", "inchikey": "XRVATIVUESFWDO-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O5/c16-14(17)9-5-3-1-2-4-6-10-15(18)20-12-13-8-7-11-19-13/h13H,1-12H2,(H,16,17)", "smiles": "O=C(O)CCCCCCCCC(=O)OCC1OCCC1"}, {"compound_id": 3200719, "pref_name": "PHENETHYL PYRUVATE", "inchikey": "WSPONQFEXIMYFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O3/c1-9(12)11(13)14-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3", "smiles": "CC(=O)C(=O)OCCc1ccccc1"}, {"compound_id": 3259276, "pref_name": "(1A,2A,4\u00df)-1,2,4-TRIMETHYLCYCLOPENTANE", "inchikey": "PNUFYSGVPVMNRN-WHUPJOBBSA-N", "inchi": "InChI=1/C8H16/c1-6-4-7(2)8(3)5-6/h6-8H,4-5H2,1-3H3", "smiles": "CC1CC(C)C(C)C1"}, {"compound_id": 3226469, "pref_name": "4-HEPTANAMINE", "inchikey": "CLJMMQGDJNYDER-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17N/c1-3-5-7(8)6-4-2/h7H,3-6,8H2,1-2H3", "smiles": "CCCC(N)CCC"}, {"compound_id": 2324646, "pref_name": "PIRTOBRUTINIB", "inchikey": "FWZAWAUZXYCBKZ-NSHDSACASA-N", "inchi": "InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1", "smiles": "COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1"}, {"compound_id": 2128440, "pref_name": "TETRAHYDROURIDINE", "inchikey": "UCKYOOZPSJFJIZ-FMDGEEDCSA-N", "inchi": "InChI=1S/C9H16N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4-8,12-15H,1-3H2,(H,10,16)/t4-,5-,6-,7-,8-/m1/s1", "smiles": "O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O"}, {"compound_id": 3460813, "pref_name": "(E)-3-(4-METHOXYPHENYL)-1-(1H-PYRROL-2-YL)PROP-2-EN-1-ONE", "inchikey": "KTBMAYJEAQEYNY-RMKNXTFCSA-N", "inchi": "InChI=1S/C14H13NO2/c1-17-12-7-4-11(5-8-12)6-9-14(16)13-3-2-10-15-13/h2-10,15H,1H3/b9-6+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc[nH]2)cc1"}, {"compound_id": 3205207, "pref_name": "FLUTIANIL METABOLITE (OC 56635)", "inchikey": "JESPXRDHXJOQOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F4O3S/c8-5-2-1-4(7(9,10)11)3-6(5)15(12,13)14/h1-3H,(H,12,13,14)", "smiles": "Fc1ccc(cc1S(O)(=O)=O)C(F)(F)F"}, {"compound_id": 3445299, "pref_name": "4-[5-(4-CHLOROPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-3-PYRAZOLYL]-2-METHYLPHENOL", "inchikey": "LUEXRQCSMOTYKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19ClN2O/c1-15-13-17(9-12-22(15)26)20-14-21(16-7-10-18(23)11-8-16)25(24-20)19-5-3-2-4-6-19/h2-13,21,26H,14H2,1H3", "smiles": "Cc1cc(ccc1O)C2=NN(C(C2)c3ccc(Cl)cc3)c4ccccc4"}, {"compound_id": 2126676, "pref_name": "FAMITINIB", "inchikey": "GKEYKDOLBLYGRB-LGMDPLHJSA-N", "inchi": "InChI=1S/C23H27FN4O2/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29)/b17-13-", "smiles": "CCN(CC)CCN1CCc2[nH]c(/C=C3\\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O"}, 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3438311, "pref_name": "4-(5-(4-METHYLPHENYL)-4H-[1,2,4]TRIAZOL-3-YLMETHOXY)-2HCHROMEN-2-ONE", "inchikey": "SCQKBKSVGKKRBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O3/c1-12-6-8-13(9-7-12)19-20-17(21-22-19)11-24-16-10-18(23)25-15-5-3-2-4-14(15)16/h2-10H,11H2,1H3,(H,20,21,22)", "smiles": "Cc1ccc(cc1)c2nnc(COC3=CC(=O)Oc4ccccc34)[nH]2"}, {"compound_id": 3236631, "pref_name": "3-CYCLOBUTENE-1,2-DIONE, 3-CHLORO-4-(4-MORPHOLINYL)-", "inchikey": "MRSXFXHLKHAXQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO3/c9-5-6(8(12)7(5)11)10-1-3-13-4-2-10/h1-4H2", "smiles": "ClC1=C(N2CCOCC2)C(=O)C1=O"}, {"compound_id": 3437366, "pref_name": "3-{2-[4-(4-FLUORO-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-5,5-DIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "MIZMTCHRTFLCIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27FN4O2/c28-23-11-13-24(14-12-23)31-18-15-30(16-19-31)17-20-32-25(33)27(29-26(32)34,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14H,15-20H2,(H,29,34)", "smiles": "Fc1ccc(cc1)N2CCN(CCN3C(=O)NC(C3=O)(c4ccccc4)c5ccccc5)CC2"}, {"compound_id": 3202738, "pref_name": "4,4'-(ETHYLENEBIS((3-SULPHO-4,1-PHENYLENE)IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO(4-SULPHO-3,1-PHENYLENE)IMINO))BIS(1-AMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC) ACID", "inchikey": "ZDLUARUVMTVLSU-MDZDMXLPSA-N", "inchi": "InChI=1S/C60H40Cl2N14O22S6/c61-55-71-57(75-59(73-55)69-35-19-27(15-17-39(35)99(81,82)83)65-37-23-43(103(93,94)95)49(63)47-45(37)51(77)31-5-1-3-7-33(31)53(47)79)67-29-13-11-25(41(21-29)101(87,88)89)9-10-26-12-14-30(22-42(26)102(90,91)92)68-58-72-56(62)74-60(76-58)70-36-20-28(16-18-40(36)100(84,85)86)66-38-24-44(104(96,97)98)50(64)48-46(38)52(78)32-6-2-4-8-34(32)54(48)80/h1-24,65-66H,63-64H2,(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,67,69,71,73,75)(H2,68,70,72,74,76)/b10-9+", "smiles": "NC1=C(C=C(NC2=CC(NC3=NC(Cl)=NC(NC4=CC(=C(C=CC5=C(C=C(NC6=NC(NC7=C(C=CC(NC8=CC(=C(N)C9=C8C(=O)C8=CC=CC=C8C9=O)S(O)(=O)=O)=C7)S(O)(=O)=O)=NC(Cl)=N6)C=C5)S(O)(=O)=O)C=C4)S(O)(=O)=O)=N3)=C(C=C2)S(O)(=O)=O)C2=C1C(=O)C1=CC=CC=C1C2=O)S(O)(=O)=O"}, {"compound_id": 3445763, "pref_name": "5'-AMINO-4-CHLORO-4''-CHLORO-1,1':3',1''-TERPHENYL", "inchikey": "RFXQZWJCWHOJGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl2N/c19-16-5-1-12(2-6-16)14-9-15(11-18(21)10-14)13-3-7-17(20)8-4-13/h1-11H,21H2", "smiles": "Nc1cc(cc(c1)c2ccc(Cl)cc2)c3ccc(Cl)cc3"}, {"compound_id": 3220521, "pref_name": "ETHYL BETA-TRICYCLO(3.3.1.13,7)DECYL-BETA-OXOPROPIONATE", "inchikey": "FOISHGXCIBGQJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-2-18-14(17)6-13(16)15-7-10-3-11(8-15)5-12(4-10)9-15/h10-12H,2-9H2,1H3/t10-,11+,12-,15-", "smiles": "CCOC(=O)CC(=O)C12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3208798, "pref_name": "METHYL HEPTANOATE", "inchikey": "XNCNNDVCAUWAIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3", "smiles": "CCCCCCC(=O)OC"}, {"compound_id": 3449282, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(2-ETHOXY-4-PENTYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "FAZZZILTJPBQPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25F2NO2/c1-3-5-6-8-15-11-12-16(20(13-15)26-4-2)19-14-27-22(25-19)21-17(23)9-7-10-18(21)24/h7,9-13,19H,3-6,8,14H2,1-2H3", "smiles": "CCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(OCC)c1"}, {"compound_id": 3244069, "pref_name": "D-CAMPHOR", "inchikey": "DSSYKIVIOFKYAU-XCBNKYQSSA-N", "inchi": "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1", "smiles": "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2"}, {"compound_id": 3248670, "pref_name": "6A-FLUORO-17,21-DIHYDROXY-16A-METHYLPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 21-ACETATE", "inchikey": "OTBHQPRZABRZMT-MQANLOPGSA-N", "inchi": "InChI=1/C24H29FO5/c1-13-9-18-16-11-20(25)19-10-15(27)5-7-22(19,3)17(16)6-8-23(18,4)24(13,29)21(28)12-30-14(2)26/h5-7,10,13,16,18,20,29H,8-9,11-12H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C2=CCC4(C)C3CC(C)C4(O)C(=O)COC(=O)C)C"}, {"compound_id": 3230106, "pref_name": "BENZENE, 1-METHYL-4-(1-METHYLETHYL)-2-(1-PROPEN-1-YL)-", "inchikey": "IRICXAFZMINCTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18/c1-5-6-13-9-12(10(2)3)8-7-11(13)4/h5-10H,1-4H3", "smiles": "C/C=C/c1cc(ccc1C)C(C)C"}, {"compound_id": 3226534, "pref_name": "N-ETHYL-2,4-DINITROANILINE", "inchikey": "YYOUTZBUOQBAAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3O4/c1-2-9-7-4-3-6(10(12)13)5-8(7)11(14)15/h3-5,9H,2H2,1H3", "smiles": "CCNc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 2125434, "pref_name": "TETRABENAZINE", "inchikey": "MKJIEFSOBYUXJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3", "smiles": "COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2"}, {"compound_id": 3454343, "pref_name": "N-(2-BUTYL-2-ETHYL-2,3-DIHYDROBENZOFURAN-7-YL)-2-CHLORONICOTINAMIDE", "inchikey": "HPUQRJJMMNTYMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23ClN2O2/c1-3-5-11-20(4-2)13-14-8-6-10-16(17(14)25-20)23-19(24)15-9-7-12-22-18(15)21/h6-10,12H,3-5,11,13H2,1-2H3,(H,23,24)", "smiles": "CCCCC1(CC)Cc2cccc(NC(=O)c3cccnc3Cl)c2O1"}, {"compound_id": 3448242, "pref_name": "5-METHYL-2-[(TRANS)-CINNAMOYL]-3(2H)-ISOXAZOLONE", "inchikey": "CYBSBUWXBLNULB-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H11NO3/c1-10-9-13(16)14(17-10)12(15)8-7-11-5-3-2-4-6-11/h2-9H,1H3/b8-7+", "smiles": "CC1=CC(=O)N(O1)C(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3439463, "pref_name": "1-CYCLOPROPYL-6-FLUORO-7-(2-FLUORO-PHENYLAMINO)-8-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "PPMLJOZUROXSCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13F2N3O5/c20-12-3-1-2-4-14(12)22-15-13(21)7-10-16(17(15)24(28)29)23(9-5-6-9)8-11(18(10)25)19(26)27/h1-4,7-9,22H,5-6H2,(H,26,27)", "smiles": "OC(=O)C1=CN(C2CC2)c3c(cc(F)c(Nc4ccccc4F)c3[N+](=O)[O-])C1=O"}, {"compound_id": 3432429, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-5,9A,11A-TRIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "WGXIPTXZHSOQQB-VPOPLMJOSA-N", "inchi": "InChI=1S/C24H38N2O2/c1-6-26(7-2)22(28)20-9-8-18-17-15-25(5)21-14-16(27)10-12-24(21,4)19(17)11-13-23(18,20)3/h14,17-20H,6-13,15H2,1-5H3/t17-,18-,19-,20+,23-,24+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3226749, "pref_name": "[(NAPHTHYLOXY)METHYL]OXIRANE", "inchikey": "QYYCPWLLBSSFBW-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12O2/c1-2-6-12-10(4-1)5-3-7-13(12)15-9-11-8-14-11/h1-7,11H,8-9H2", "smiles": "C(Oc1cccc2ccccc12)C3CO3"}, {"compound_id": 3221216, "pref_name": "ETHYL (3AA,4\u00c3\u0178, 7\u00c3\u0178,7AA)-OCTAHYDRO-4,7-METHANO-3AH-INDENE-3A-CARBOXYLATE.", "inchikey": "MGQPKOBPXHENPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O2/c1-2-15-12(14)13-7-3-4-11(13)9-5-6-10(13)8-9/h9-11H,2-8H2,1H3/t9-,10+,11+,13+/m0/s1", "smiles": "CCOC(=O)[C@@]12CCC[C@@H]1[C@H]3CC[C@@H]2C3"}, {"compound_id": 3201548, "pref_name": "3-METHOXYPHENYL O-ACETYLSALICYLATE", "inchikey": "NEPVYKZQDZUSFC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14O5/c1-11(17)20-15-9-4-3-8-14(15)16(18)21-13-7-5-6-12(10-13)19-2/h3-10H,1-2H3", "smiles": "O=C(OC1=CC=CC(OC)=C1)C=2C=CC=CC2OC(=O)C"}, {"compound_id": 3252956, "pref_name": "ETHYL NITRITE", "inchikey": "QQZWEECEMNQSTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3", "smiles": "CCON=O"}, {"compound_id": 3247785, "pref_name": "PERALOPRIDE", "inchikey": "XBYVCKARLGAKEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClN3O4/c1-26-18-10-16(22)15(21)9-14(18)20(25)24-6-4-23(5-7-24)11-13-2-3-17-19(8-13)28-12-27-17/h2-3,8-10H,4-7,11-12,22H2,1H3", "smiles": "COc1c(cc(Cl)c(N)c1)C(=O)N1CCN(Cc2ccc3OCOc3c2)CC1"}, {"compound_id": 3444162, "pref_name": "2-METHOXY-4-((PYRIDIN-4-YLIMINO)METHYL)PHENOL", "inchikey": "NUERNUQXPVRJMA-DHDCSXOGSA-N", "inchi": "InChI=1S/C13H12N2O2/c1-17-13-3-2-10(8-12(13)16)9-15-11-4-6-14-7-5-11/h2-9,16H,1H3/b15-9-", "smiles": "COc1ccc(\\C=N/c2ccncc2)cc1O"}, {"compound_id": 2128161, "pref_name": "SELETRACETAM", "inchikey": "ANWPENAPCIFDSZ-RQJHMYQMSA-N", "inchi": "InChI=1S/C10H14F2N2O2/c1-2-7(10(13)16)14-5-6(3-8(11)12)4-9(14)15/h3,6-7H,2,4-5H2,1H3,(H2,13,16)/t6-,7+/m1/s1", "smiles": "CC[C@@H](C(N)=O)N1C[C@H](C=C(F)F)CC1=O"}, {"compound_id": 3203776, "pref_name": "6-((2-HYDROXYETHYL)AMINO)-4-METHYL-2-((3-(2-PHENOXYETHOXY)PROPYL)AMINO)NICOTINONITRILE", "inchikey": "JZFSKHDCPOQSBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N4O3/c1-16-14-19(22-9-10-25)24-20(18(16)15-21)23-8-5-11-26-12-13-27-17-6-3-2-4-7-17/h2-4,6-7,14,25H,5,8-13H2,1H3,(H2,22,23,24)", "smiles": "Cc1c(C#N)c(NCCCOCCOc2ccccc2)nc(NCCO)c1"}, {"compound_id": 3262252, "pref_name": "N-METHYL-3-(TRIMETHOXYSILYL)PROPYLAMINE", "inchikey": "DVYVMJLSUSGYMH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H19NO3Si/c1-8-6-5-7-12(9-2,10-3)11-4/h8H,5-7H2,1-4H3", "smiles": "O(C)[Si](OC)(OC)CCCNC"}, {"compound_id": 3439013, "pref_name": "4-(4-DIMETHYAMINOPHENYL)-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE", "inchikey": "AOFNGUIMGHGNOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2OS/c1-18(2)14-7-9-15(10-8-14)19-11-13-5-3-4-6-16(13)20-12-17(19)21/h3-10H,11-12H2,1-2H3", "smiles": "CN(C)c1ccc(cc1)N2Cc3ccccc3OCC2=S"}, {"compound_id": 3439536, "pref_name": "2-(1-ADAMANTYLTHIO)-3-PICOLINE", "inchikey": "JIPJCXHMKUOPAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NS/c1-11-3-2-4-17-15(11)18-16-8-12-5-13(9-16)7-14(6-12)10-16/h2-4,12-14H,5-10H2,1H3", "smiles": "Cc1cccnc1SC23CC4CC(CC(C4)C2)C3"}, {"compound_id": 3208468, "pref_name": "(7S)-HYDROPRENE", "inchikey": "FYQGBXGJFWXIPP-OJROSNHMSA-N", "inchi": "InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m0/s1", "smiles": "CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C;CCOC(=O)C=C(/C)C=CC[C@@H](C)CCCC(C)C"}, {"compound_id": 3444488, "pref_name": "4-(3-(3-(ETHYLSULFONYL)-5-(N-PHENYLSULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "IUDKPMWARPRWDB-JQIJEIRASA-N", "inchi": "InChI=1S/C31H28N2O9S2/c1-4-43(37,38)24-18-26-25(11-8-12-30(26)44(39,40)33-23-9-6-5-7-10-23)27(19-24)32-31(36)16-14-22-13-15-28(41-20(2)34)29(17-22)42-21(3)35/h5-19,33H,4H2,1-3H3,(H,32,36)/b16-14+", "smiles": "CCS(=O)(=O)c1cc(NC(=O)\\C=C\\c2ccc(OC(=O)C)c(OC(=O)C)c2)c3cccc(c3c1)S(=O)(=O)Nc4ccccc4"}, {"compound_id": 3205177, "pref_name": "M-METHYLBENZYL ACETATE", "inchikey": "QPTQLFCBVFKFLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-8-4-3-5-10(6-8)7-12-9(2)11/h3-6H,7H2,1-2H3", "smiles": "CC(=O)OCc1cc(C)ccc1"}, {"compound_id": 2323789, "pref_name": "GLESATINIB", "inchikey": "YRCHYHRCBXNYNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H27F2N5O3S2/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42)", "smiles": "COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1"}, {"compound_id": 3446778, "pref_name": "N-(3,4-DIMETHOXYBENZYL)-4-OCTYLBENZAMIDE", "inchikey": "LXCVFXJUYGZVJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33NO3/c1-4-5-6-7-8-9-10-19-11-14-21(15-12-19)24(26)25-18-20-13-16-22(27-2)23(17-20)28-3/h11-17H,4-10,18H2,1-3H3,(H,25,26)", "smiles": "CCCCCCCCc1ccc(cc1)C(=O)NCc2ccc(OC)c(OC)c2"}, {"compound_id": 3230162, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 1 EO", "inchikey": "BOHVYZDSZLZXTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-16-14-20(23)25-18-19(22)17-21/h19,21-22H,2-18H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCCCCCCCCCCCCC"}, {"compound_id": 3442287, "pref_name": "(R)-2,3,6,7-TETRAMETHOXY-10,10A,11,12,13,15-HEXAHYDRO-9HPHENANTHRO[9,10-E]PYRROLO[1,2-A][1,4]DIAZEPINE", "inchikey": "SWXYZMSGBZGXRW-CQSZACIVSA-N", "inchi": "InChI=1S/C24H28N2O4/c1-27-20-8-15-16-9-21(28-2)23(30-4)11-18(16)24-19(17(15)10-22(20)29-3)13-26-7-5-6-14(26)12-25-24/h8-11,14,25H,5-7,12-13H2,1-4H3/t14-/m1/s1", "smiles": "COc1cc2c3CN4CCC[C@@H]4CNc3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 3218793, "pref_name": "1,2-DIETHOXYBENZENE", "inchikey": "QZYDOKBVZJLQCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-11-9-7-5-6-8-10(9)12-4-2/h5-8H,3-4H2,1-2H3", "smiles": "CCOc1ccccc1OCC"}, {"compound_id": 3450296, "pref_name": "2-METHYL-N-(2-(4-METHYLPENTAN-2-YL)THIOPHEN-3-YL)-4-(TRIFLUOROMETHYL)THIAZOLE-5-CARBOXAMIDE", "inchikey": "VOQGNXPXIGANEG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19F3N2OS2/c1-8(2)7-9(3)12-11(5-6-23-12)21-15(22)13-14(16(17,18)19)20-10(4)24-13/h5-6,8-9H,7H2,1-4H3,(H,21,22)", "smiles": "CC(C)CC(C)c1sccc1NC(=O)c2sc(C)nc2C(F)(F)F"}, {"compound_id": 3232556, "pref_name": "2-ISOBUTYL-4-METHYL-1,3-DIOXOLANE", "inchikey": "PDVLTWPJDBXATJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-6(2)4-8-9-5-7(3)10-8/h6-8H,4-5H2,1-3H3", "smiles": "O1CC(OC1CC(C)C)C"}, {"compound_id": 3205584, "pref_name": "3-{[2-(CARBOXYMETHOXY)ETHOXY]METHYL}HEPTANOIC ACID", "inchikey": "IOBWQNCIKXKHIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O6/c1-2-3-4-10(7-11(13)14)8-17-5-6-18-9-12(15)16/h10H,2-9H2,1H3,(H,13,14)(H,15,16)", "smiles": "OC(=O)COCCOCC(CC(=O)O)CCCC"}, {"compound_id": 3222131, "pref_name": "BUTYL 2-BROMOBUTYRATE", "inchikey": "DKZLMRKANVHJGG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H15BrO2/c1-3-5-6-11-8(10)7(9)4-2/h7H,3-6H2,1-2H3", "smiles": "O=C(OCCCC)C(Br)CC"}, {"compound_id": 3454593, "pref_name": "4-BROMO-N-(3-(2,4-DICHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ANILINE", "inchikey": "XGDJUQHAFVHWIB-XDJHFCHBSA-N", "inchi": "InChI=1S/C15H10BrCl2N3S/c1-21-14(12-7-4-10(17)8-13(12)18)20-15(22-21)19-11-5-2-9(16)3-6-11/h2-8H,1H3/b19-15+", "smiles": "CN1S\\C(=N\\c2ccc(Br)cc2)\\N=C1c3ccc(Cl)cc3Cl"}, {"compound_id": 3438509, "pref_name": "(S)-N1-(2-CYCLOPENTYLETHYL)-N1-(2-(HYDROXYAMINO)-2-OXOETHYL)-N2-(4-PHENYLPYRIMIDIN-2-YL)PYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "CRPSWIMWYUCFEX-NRFANRHFSA-N", "inchi": "InChI=1S/C25H32N6O4/c32-22(29-35)17-30(16-13-18-7-4-5-8-18)25(34)31-15-6-11-21(31)23(33)28-24-26-14-12-20(27-24)19-9-2-1-3-10-19/h1-3,9-10,12,14,18,21,35H,4-8,11,13,15-17H2,(H,29,32)(H,26,27,28,33)/t21-/m0/s1", "smiles": "ONC(=O)CN(CCC1CCCC1)C(=O)N2CCC[C@H]2C(=O)Nc3nccc(n3)c4ccccc4"}, {"compound_id": 3254797, "pref_name": "3-BENZYLOXYBENZALDEHYDE", "inchikey": "JAICGBJIBWDEIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-10H,11H2", "smiles": "O=Cc1cccc(OCc2ccccc2)c1"}, {"compound_id": 3433421, "pref_name": "2-[(4Z)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]ACETIC ACID PROPYL ESTER", "inchikey": "PKUGVOQTVUHNSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN5O4/c1-4-8-28-17(25)12-22-11-15(24(26)27)18(21(3)13-22)23(5-2)10-14-6-7-16(19)20-9-14/h6-7,9H,4-5,8,10-13H2,1-3H3", "smiles": "CCCOC(=O)CN1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2"}, {"compound_id": 3213092, "pref_name": "PHENOL, 2-(2-BENZOTHIAZOLYL)-", "inchikey": "MVVGSPCXHRFDDR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H", "smiles": "OC=1C=CC=CC1C2=NC=3C=CC=CC3S2"}, {"compound_id": 3206348, "pref_name": "2-(3-FLUOROPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "QDROCLXUUMLOEK-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9FN2O/c15-12-8-4-7-11(9-12)14-17-16-13(18-14)10-5-2-1-3-6-10/h1-9H", "smiles": "FC1=CC=CC(=C1)C2=NN=C(O2)C=3C=CC=CC3"}, {"compound_id": 3238955, "pref_name": "GUANIDINE, N-CYANO-N'-(HYDROXYMETHYL)-", "inchikey": "XFIZJENETBUYNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6N4O/c4-1-6-3(5)7-2-8/h8H,2H2,(H3,5,6,7)", "smiles": "NC(=NCO)NC#N"}, {"compound_id": 3459463, "pref_name": "2-(1H-PYRROL-2-YL)-1H-BENZIMIDAZOLE", "inchikey": "LAOMLYGDZXWXDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9N3/c1-2-5-9-8(4-1)13-11(14-9)10-6-3-7-12-10/h1-7,12H,(H,13,14)", "smiles": "c1ccc2[nH]c(nc2c1)c3ccc[nH]3"}, {"compound_id": 3257363, "pref_name": "2,5,8,11-TETRAMETHYL-6-DODECYN-5,8-DIOL ETHOXYLATE", "inchikey": "GCZDIJZDAHHPDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O2/c1-9-21-19(7,13-11-17(3)4)15-16-20(8,22-10-2)14-12-18(5)6/h17-18H,9-14H2,1-8H3", "smiles": "CCOC(C)(CCC(C)C)C#CC(C)(CCC(C)C)OCC"}, {"compound_id": 3228539, "pref_name": "METINDIZATE", "inchikey": "CCZXHOQYLPLQNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31NO3/c1-26-18-19(22-14-8-9-15-23(22)26)16-17-29-24(27)25(28,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,19,22-23,28H,8-9,14-18H2,1H3", "smiles": "CN1CC(CCOC(=O)C(O)(c2ccccc2)c3ccccc3)C4CCCCC14"}, {"compound_id": 2125164, "pref_name": "RISEDRONATE SODIUM", "inchikey": "DRFDPXKCEWYIAW-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H11NO7P2.Na/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);/q;+1/p-1", "smiles": "O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+]"}, {"compound_id": 2322226, "pref_name": "INCB-9471", "inchikey": "ZMCJFJZOSKEMOM-DNKZPPIMSA-N", "inchi": "InChI=1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25+,27+/m0/s1", "smiles": "CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C"}, {"compound_id": 3432276, "pref_name": "3-PHENYLPROPYL PHENYLCARBAMATE", "inchikey": "OOKMUPQNYCIXMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO2/c18-16(17-15-11-5-2-6-12-15)19-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2,(H,17,18)", "smiles": "O=C(Nc1ccccc1)OCCCc2ccccc2"}, {"compound_id": 3256318, "pref_name": "METHYLSILANETRIYL TRIACETATE", "inchikey": "TVJPBVNWVPUZBM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12O6Si/c1-5(8)11-14(4,12-6(2)9)13-7(3)10/h1-4H3", "smiles": "O=C(O[Si](OC(=O)C)(OC(=O)C)C)C"}, {"compound_id": 3205778, "pref_name": "2-PROPANONE, 1-(2-FURANYL)-", "inchikey": "IQOJTGSBENZIOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3", "smiles": "CC(=O)Cc1ccco1"}, {"compound_id": 3193674, "pref_name": "1-(5(OR 6)-METHYL-7(OR 8)-(1-METHYLETHYL) BICYCLO[2.2.2]OCT-5-EN-2-YL)ETHAN-1-ONE.", "inchikey": "GNALWRWCIFZYEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-8(2)12-6-11-7-13(10(4)15)14(12)5-9(11)3/h8,12-14H,5-7H2,1-4H3", "smiles": "CC(C)C1CC2=C(C)CC1C(C2)C(C)=O"}, {"compound_id": 3243223, "pref_name": "3,3'-(3H-2,1-BENZOOXATHIOL-3-YLIDENE)BIS(6-HYDROXY-5-METHYLBENZOICACID) S,S-DIOXIDE", "inchikey": "LGKSNCHFKPHIJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)", "smiles": "Cc1c(O)c(cc(c1)C1(OS(=O)(=O)c2ccccc12)c1cc(C)c(O)c(c1)C(=O)O)C(=O)O"}, {"compound_id": 3213751, "pref_name": "3-(2-HYDROXYETHYL)-1-(HYDROXYMETHYL)-1-OCTADECYLUREA", "inchikey": "IPOOHGKNBFVTKG-UHFFFAOYSA-N", "inchi": "InChI=1/C22H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(21-26)22(27)23-18-20-25/h25-26H,2-21H2,1H3,(H,23,27)", "smiles": "O=C(NCCO)N(CO)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3253660, "pref_name": "2-CHLORO-5-NITROBENZALDEHYDE", "inchikey": "VFVHWCKUHAEDMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H", "smiles": "[O-][N+](=O)c1cc(C=O)c(Cl)cc1"}, {"compound_id": 3211694, "pref_name": "ISOPROPYLBENZYL SALICYLATE", "inchikey": "AALXZHPCKJILAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18O3/c1-12(2)14-9-7-13(8-10-14)11-20-17(19)15-5-3-4-6-16(15)18/h3-10,12,18H,11H2,1-2H3", "smiles": "CC(C)c1ccc(COC(=O)c2ccccc2O)cc1"}, {"compound_id": 3210469, "pref_name": "ASIALO GM1 GANGLIOSIDE", "inchikey": "VELGMVLNORPMAO-JTFNWEOFSA-N", "inchi": "InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-54(78)51(75)57(44(36-67)83-60)86-62-55(79)52(76)56(45(37-68)84-62)85-59-47(63-39(3)69)58(49(73)43(35-66)81-59)87-61-53(77)50(74)48(72)42(34-65)82-61/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40?,41?,42-,43-,44-,45-,47-,48+,49+,50+,51-,52-,53-,54-,55-,56+,57-,58-,59+,60?,61+,62+/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NC(COC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)C=CCCCCCCCCCCCCC"}, {"compound_id": 3255297, "pref_name": "2-ETHYLHEXYL ACETATE", "inchikey": "WOYWLLHHWAMFCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3", "smiles": "CCCCC(CC)COC(C)=O"}, {"compound_id": 3233434, "pref_name": "1-[1-(1-BENZOTHIOPHEN-2-YL)CYCLOHEXYL]PIPERIDINE", "inchikey": "RGSVXQJPSWZXOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2", "smiles": "C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4"}, {"compound_id": 3240823, "pref_name": "2-(4-CHLORO-3-SULPHAMOYLBENZOYL)BENZOIC ACID", "inchikey": "UKRADWWBRBBJLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO5S/c15-11-6-5-8(7-12(11)22(16,20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)(H2,16,20,21)", "smiles": "NS(=O)(=O)c1c(Cl)ccc(c1)C(=O)c1c(cccc1)C(=O)O"}, {"compound_id": 3203152, "pref_name": "N-(CHLOROACETYL)-L-ISOLEUCINE", "inchikey": "HEZNGQNQHGVQLO-FSPLSTOPSA-N", "inchi": "InChI=1S/C8H14ClNO3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)CCl)C(=O)O"}, {"compound_id": 3235829, "pref_name": "PHENOL, 2,2'-SULFONYLBIS[4-(1,1,3,3-TETRAMETHYLBUTYL)-", "inchikey": "LMTGYJHIOQZSAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H42O4S/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)33(31,32)24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6/h11-16,29-30H,17-18H2,1-10H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(O)c(c1)S(=O)(=O)c1cc(ccc1O)C(C)(C)CC(C)(C)C"}, {"compound_id": 3435467, "pref_name": "ETHYL 2-(7-FLUORO-6-(5-METHYL-1,3-DIOXOISOINDOLIN-2-YL)-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)ACETATE", "inchikey": "DZQYRJGXDXGXES-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17FN2O6/c1-3-29-19(26)9-23-16-8-15(14(22)7-17(16)30-10-18(23)25)24-20(27)12-5-4-11(2)6-13(12)21(24)28/h4-8H,3,9-10H2,1-2H3", "smiles": "CCOC(=O)CN1C(=O)COc2cc(F)c(cc12)N3C(=O)c4ccc(C)cc4C3=O"}, {"compound_id": 3232047, "pref_name": "9,10-ANTHRACENEDIONE, 1,1'-IMINOBIS[4-AMINO-", "inchikey": "BYONEXGJEYSLBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H17N3O4/c29-17-9-11-19(23-21(17)25(32)13-5-1-3-7-15(13)27(23)34)31-20-12-10-18(30)22-24(20)28(35)16-8-4-2-6-14(16)26(22)33/h1-12,31H,29-30H2", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(N)cc2)cc1"}, {"compound_id": 3251036, "pref_name": "CORTEXOLONE 17-ACETATE", "inchikey": "MNQKQGFLLDOCEI-JZTHCNPZSA-N", "inchi": "InChI=1S/C23H32O5/c1-14(25)28-23(20(27)13-24)11-8-19-17-5-4-15-12-16(26)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,24H,4-11,13H2,1-3H3/t17-,18-,19-,21+,22+,23-/m1/s1", "smiles": "CC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(=O)CO"}, {"compound_id": 3458788, "pref_name": "N-(4-CHLOROBENZYLIDENE)-3-(4-CHLOROBENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "BVXWQFXTDHPHMV-OPEKNORGSA-N", "inchi": "InChI=1S/C22H19Cl2N5O2S2/c1-14(2)19-12-32-21(26-19)20-27-28-22(29(20)25-11-15-3-7-17(23)8-4-15)33(30,31)13-16-5-9-18(24)10-6-16/h3-12,14H,13H2,1-2H3/b25-11+", "smiles": "CC(C)c1csc(n1)c2nnc(n2\\N=C\\c3ccc(Cl)cc3)S(=O)(=O)Cc4ccc(Cl)cc4"}, {"compound_id": 2126512, "pref_name": "DOXAPRAM", "inchikey": "XFDJYSQDBULQSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3", "smiles": "CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O"}, {"compound_id": 3202509, "pref_name": "OLMIDINE", "inchikey": "DPOREOOGDLINFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2O3/c10-9(11)8(12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,12H,4H2,(H3,10,11)", "smiles": "NC(=N)C(O)c1ccc2OCOc2c1"}, {"compound_id": 3194214, "pref_name": "LAURAMIDE MIPA", "inchikey": "JHBUNKKNHQVQFT-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC(=O)NC(C)(C)O"}, {"compound_id": 3193280, "pref_name": "PHOSPHONIUM, BUTYLTRIPHENYL-, CHLORIDE (1:1)", "inchikey": "MFIUDWFSVDFDDY-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H24P.ClH/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,2-3,19H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3233607, "pref_name": "SODIUM [[4-[[4-(ANILINO)PHENYL][4-(PHENYLIMINO)-2,5-CYCLOHEXADIEN-1-YLIDENE]METHYL]PHENYL]AMINO]BENZENESULPHONATE", "inchikey": "DBXNFSSVEVRBNY-UHFFFAOYSA-M", "inchi": "InChI=1/C37H29N3O3S.Na/c41-44(42,43)36-14-8-7-13-35(36)40-34-25-19-29(20-26-34)37(27-15-21-32(22-16-27)38-30-9-3-1-4-10-30)28-17-23-33(24-18-28)39-31-11-5-2-6-12-31;/h1-26,38,40H,(H,41,42,43);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)c6ccccc6Nc1ccc(cc1)C(c3ccc(Nc2ccccc2)cc3)=C\\4/C=C\\C(/C=C/4)=N\\c5ccccc5"}, {"compound_id": 3205251, "pref_name": "JASMOLIN II", "inchikey": "WKNSDDMJXANVMK-VKTMSVCMSA-N", "inchi": "InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8+,13-11+", "smiles": "CCC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C=C(/C)C(=O)OC)C1(C)C"}, {"compound_id": 3205521, "pref_name": "DISODIUM 5-[[4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-8-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "WCHQYPQSZXUSIL-UHFFFAOYSA-L", "inchi": "InChI=1/C26H25N5O8S2.2Na/c32-15-13-31(14-16-33)20-5-1-18(2-6-20)27-29-25-11-12-26(24-17-22(41(37,38)39)9-10-23(24)25)30-28-19-3-7-21(8-4-19)40(34,35)36;;/h1-12,17,32-33H,13-16H2,(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=C3)N(CCO)CCO)C=4C=CC(=CC24)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3202750, "pref_name": "4-(FORMYLOXY)-4-(ISOPROPYL)CYCLOHEX-1-ENE-1-ETHYL FORMATE", "inchikey": "GWSRKPZGWXNWPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O4/c1-11(2)13(17-10-15)6-3-12(4-7-13)5-8-16-9-14/h3,9-11H,4-8H2,1-2H3", "smiles": "CC(C)C1(CCC(=CC1)CCOC=O)OC=O"}, {"compound_id": 3226659, "pref_name": "N-[2-(4-MORPHOLINYL)ETHYL]ETHYLENEDIAMINE", "inchikey": "KUURLBXQZULKFE-UHFFFAOYSA-N", "inchi": "InChI=1/C8H19N3O/c9-1-2-10-3-4-11-5-7-12-8-6-11/h10H,1-9H2", "smiles": "O1CCN(CC1)CCNCCN"}, {"compound_id": 3427855, "pref_name": "THAPSIGARGIN", "inchikey": "IXFPJGBNCFXKPI-FSIHEZPISA-N", "inchi": "InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1", "smiles": "CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\\C(=C/C)\\C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(=O)C)[C@@H]12)OC(=O)CCC)C"}, {"compound_id": 3200650, "pref_name": "S-TRIAZINE, 4,6-DIAMINO-2-OCTOXY-", "inchikey": "IRHDBABFPRZYDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N5O/c1-2-3-4-5-6-7-8-17-11-15-9(12)14-10(13)16-11/h2-8H2,1H3,(H4,12,13,14,15,16)", "smiles": "CCCCCCCCOc1nc(N)nc(N)n1"}, {"compound_id": 3239791, "pref_name": "3H-1,2,4-TRIAZOLE-3-THIONE, 5-HEPTYL-1,2-DIHYDRO-", "inchikey": "XTWRQARBVPMUPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17N3S/c1-2-3-4-5-6-7-8-10-9(13)12-11-8/h2-7H2,1H3,(H2,10,11,12,13)", "smiles": "CCCCCCCc1nc(=S)[nH][nH]1"}, {"compound_id": 3433299, "pref_name": "(Z)-3-BENZYL-5-(4-(DIMETHYLAMINO)BENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "KSEFAMKSGPUDAN-UYRXBGFRSA-N", "inchi": "InChI=1S/C20H19NO2/c1-21(2)18-10-8-16(9-11-18)13-19-14-17(20(22)23-19)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3/b19-13-", "smiles": "CN(C)c1ccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)cc1"}, {"compound_id": 3215790, "pref_name": "N-PHENYL-4-(1-PHENYLETHYL)ANILINE", "inchikey": "NQVOHIADXFXVKE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H19N/c1-16(17-8-4-2-5-9-17)18-12-14-20(15-13-18)21-19-10-6-3-7-11-19/h2-16,21H,1H3", "smiles": "C=1C=CC(=CC1)NC2=CC=C(C=C2)C(C=3C=CC=CC3)C"}, {"compound_id": 3439563, "pref_name": "6-BROMO-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)-3-(4-(2-HYDROXYBENZYLIDENEAMINO)PHENYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "YEYFYSHCQVRACB-CHSHITCJSA-N", "inchi": "InChI=1S/C34H23BrCl2N4O2/c35-23-12-17-30-26(19-23)34(43)41(25-15-13-24(14-16-25)38-20-22-7-2-4-11-31(22)42)32(39-30)18-21-6-1-3-10-29(21)40-33-27(36)8-5-9-28(33)37/h1-17,19-20,40,42H,18H2/b38-20+", "smiles": "Oc1ccccc1\\C=N\\c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl"}, {"compound_id": 3443665, "pref_name": "NOR-CLOBAZAM", "inchikey": "RRTVVRIFVKKTJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)", "smiles": "Clc1ccc2NC(=O)CC(=O)N(c3ccccc3)c2c1"}, {"compound_id": 3214815, "pref_name": "PROPANOIC ACID, 2-METHYL-, 1,1-DIMETHYL-3-PHENYLPROPYL ESTER", "inchikey": "WCEXWNUHYPYHDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3", "smiles": "CC(C)C(=O)OC(C)(C)CCc1ccccc1"}, {"compound_id": 3207378, "pref_name": "TRIDECAN-4-OL", "inchikey": "VHNLHPIEIIHMHH-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28O/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h13-14H,3-12H2,1-2H3", "smiles": "OC(CCC)CCCCCCCCC"}, {"compound_id": 3250179, "pref_name": "2,2-BIS(HYDROXYMETHYL)BUTYL 3-MERCAPTOPROPIONATE", "inchikey": "QBVJQXFEWRDCBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O4S/c1-2-9(5-10,6-11)7-13-8(12)3-4-14/h10-11,14H,2-7H2,1H3", "smiles": "CCC(CO)(CO)COC(=O)CCS"}, {"compound_id": 3251958, "pref_name": "(CIS-4-ISOPROPYLCYCLOHEXYL)METHANOL", "inchikey": "KHWTYGFHPHRQMP-AOOOYVTPSA-N", "inchi": "InChI=1/C10H20O/c1-8(2)10-5-3-9(7-11)4-6-10/h8-11H,3-7H2,1-2H3", "smiles": "CC(C)[C@@H]1CC[C@H](CO)CC1"}, {"compound_id": 3257678, "pref_name": "5-CHLOROSALICYLAMIDE", "inchikey": "NNHMQZBVJPQCAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c8-4-1-2-6(10)5(3-4)7(9)11/h1-3,10H,(H2,9,11)", "smiles": "NC(=O)c1cc(Cl)ccc1O"}, {"compound_id": 3203652, "pref_name": "ACETAMIDE, N-[3-[[(2,5-DIOXO-1-PYRROLIDINYL)ETHYL]ETHYLAMINO]PHENYL]-", "inchikey": "QNRQNXKUSKBAET-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21N3O3/c1-3-18(9-10-19-15(21)7-8-16(19)22)14-6-4-5-13(11-14)17-12(2)20/h4-6,11H,3,7-10H2,1-2H3,(H,17,20)", "smiles": "CCN(CCN1C(=O)CCC1=O)c1cc(NC(=O)C)ccc1"}, {"compound_id": 3257894, "pref_name": "TRISODIUM 3-[[5-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-1,5-DISULPHONATE", "inchikey": "XZOLNPXOULYRKE-UHFFFAOYSA-K", "inchi": "InChI=1/C19H12Cl2N6O10S3.3Na/c20-17-23-18(21)25-19(24-17)22-8-4-5-12(38(29,30)31)10(6-8)26-27-11-7-14(40(35,36)37)9-2-1-3-13(39(32,33)34)15(9)16(11)28;;;/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,22,23,24,25);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1N=NC2=CC(=C3C=CC=C(C3=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])NC=4N=C(Cl)N=C(Cl)N4"}, {"compound_id": 3258220, "pref_name": "DIMETHYL OXOBENZO DIOXASILANE", "inchikey": "PYIPVTMVCJRGJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3Si/c1-13(2)11-8-6-4-3-5-7(8)9(10)12-13/h3-6H,1-2H3", "smiles": "C[Si]1(C)OC(=O)C2=CC=CC=C2O1;C[Si]1(C)OC(=O)c2ccccc2O1"}, {"compound_id": 3208778, "pref_name": "3-((4-AMINOPHENYL)METHYL)-P-TOLUIDINE", "inchikey": "SJGGHASKJNUCMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2/c1-10-2-5-14(16)9-12(10)8-11-3-6-13(15)7-4-11/h2-7,9H,8,15-16H2,1H3", "smiles": "Cc1c(Cc2ccc(N)cc2)cc(N)cc1"}, {"compound_id": 3218132, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 3 EO", "inchikey": "MJDJGWOPKGEQLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-28-17-19-30-20-18-29-16-14-24(27)31-22-23(26)21-25/h23,25-26H,2-22H2,1H3", "smiles": "O=C(CCOCCOCCOCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3228943, "pref_name": "DIMETHYL (2-OXOHEPTYL)PHOSPHONATE", "inchikey": "LQZCYXCHWNQBKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3", "smiles": "CCCCCC(=O)CP(=O)(OC)OC"}, {"compound_id": 3215536, "pref_name": "1,3,4-THIADIAZOLE-2(3H)-THIONE, 5-(TERT-DODECYLDITHIO)-", "inchikey": "NZYVZKVAWUHJGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26N2S4/c1-4-5-6-7-8-9-10-11-14(2,3)20-19-13-16-15-12(17)18-13/h13H,4-11H2,1-3H3", "smiles": "CCCCCCCCCC(C)(C)SSC1=NNC(=S)S1"}, {"compound_id": 3449607, "pref_name": "(S)-6-CHLORO-N2-ETHYL-N2-ISOPROPYL-N4-(1-PHENYLETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "XZBUOKBGYBLVFE-LBPRGKRZSA-N", "inchi": "InChI=1S/C16H22ClN5/c1-5-22(11(2)3)16-20-14(17)19-15(21-16)18-12(4)13-9-7-6-8-10-13/h6-12H,5H2,1-4H3,(H,18,19,20,21)/t12-/m0/s1", "smiles": "CCN(C(C)C)c1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1"}, {"compound_id": 3445944, "pref_name": "2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)-3-PHENYLPROPANOIC ACID", "inchikey": "YSNVQCLRFXMCCM-WGLDCMSFSA-N", "inchi": "InChI=1S/C40H59NO4/c1-35(2)19-21-40(25-33(43)41-29(34(44)45)23-26-11-9-8-10-12-26)22-20-38(6)27(28(40)24-35)13-14-31-37(5)17-16-32(42)36(3,4)30(37)15-18-39(31,38)7/h8-13,28-32,42H,14-25H2,1-7H3,(H,41,43)(H,44,45)/t28-,29?,30-,31+,32-,37-,38+,39+,40+/m0/s1", "smiles": "CC1(C)CC[C@]2(CC(=O)NC(Cc3ccccc3)C(=O)O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]2C1"}, {"compound_id": 3221520, "pref_name": "PROPANEPEROXOIC ACID, 2-METHYL-, 1,1-DIMETHYLETHYL ESTER", "inchikey": "PFBLRDXPNUJYJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O3/c1-6(2)7(9)10-11-8(3,4)5/h6H,1-5H3", "smiles": "CC(C)C(=O)OOC(C)(C)C"}, {"compound_id": 3195875, "pref_name": "DICYCLOHEXYLAMINE", "inchikey": "XBPCUCUWBYBCDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2", "smiles": "C1CCC(CC1)NC2CCCCC2"}, {"compound_id": 3254379, "pref_name": "13-HYDROXYINGENOL", "inchikey": "ZSPXKHAAFMQTEE-JNMPHPAFSA-N", "inchi": "InChI=1S/C20H28O6/c1-9-6-18-10(2)7-19(25)13(17(19,3)4)12(16(18)24)5-11(8-21)15(23)20(18,26)14(9)22/h5-6,10,12-15,21-23,25-26H,7-8H2,1-4H3/t10-,12+,13-,14+,15-,18+,19+,20-/m1/s1", "smiles": "C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO)O"}, {"compound_id": 3442288, "pref_name": "(S)-2,3,6,7-TETRAMETHOXY-10A,11,12,13-TETRAHYDRO-9H-PHENANTHRO[9,10-E]PYRROLO[1,2-A][1,4]DIAZEPIN-10(15H)-ONE", "inchikey": "FWTAXUPOFINYIY-SFHVURJKSA-N", "inchi": "InChI=1S/C24H26N2O5/c1-28-19-8-13-14-9-20(29-2)22(31-4)11-16(14)23-17(15(13)10-21(19)30-3)12-26-7-5-6-18(26)24(27)25-23/h8-11,18H,5-7,12H2,1-4H3,(H,25,27)/t18-/m0/s1", "smiles": "COc1cc2c3CN4CCC[C@H]4C(=O)Nc3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 3197062, "pref_name": "DIBUTYLBIS(PALMITOYLOXY)STANNANE", "inchikey": "HRIMTTNYSCTIDV-UHFFFAOYSA-L", "inchi": "InChI=1/2C16H32O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;2*1-3-4-2;/h2*2-15H2,1H3,(H,17,18);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC40H80O4Sn/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-39(41)43-45(37-11-7-3,38-12-8-4)44-40(42)36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h5-38H2,1-4H3", "smiles": "O=C(O[Sn](OC(=O)CCCCCCCCCCCCCCC)(CCCC)CCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3251615, "pref_name": "1,3-DINITROPYRENE", "inchikey": "KTNUVDBUEAQUON-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8N2O4/c19-17(20)13-8-14(18(21)22)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H", "smiles": "[O-][N+](=O)c1cc([N+]([O-])=O)c2ccc3cccc4ccc1c2c34"}, {"compound_id": 3453135, "pref_name": "BISHOMOCUBYL-10-AMINE", "inchikey": "OZUHYVSLGHQKHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N/c11-10-7-3-1-2-4-5(3)9(10)8(4)6(2)7/h2-10H,1,11H2", "smiles": "NC1C2C3CC4C5C3C1C5C24"}, {"compound_id": 3215602, "pref_name": "2-HYDROXYTETRAHYDROFURAN", "inchikey": "JNODDICFTDYODH-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8O2/c5-4-2-1-3-6-4/h4-5H,1-3H2", "smiles": "OC1OCCC1"}, {"compound_id": 3456776, "pref_name": "5-(3,4-DIMETHOXY-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "YNTHHPOCJLRESY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16NO4PS/c1-13-9-5-4-8(6-10(9)14-2)11-7-12-17(18,15-3)16-11/h4-6,11H,7H2,1-3H3,(H,12,18)", "smiles": "COc1ccc(cc1OC)C2CNP(=S)(OC)O2"}, {"compound_id": 3433051, "pref_name": "CLOVAN-2BETA,9BETA,13-TRIOL", "inchikey": "LTRPBYQWIBBJKG-LZXPERKUSA-N", "inchi": "InChI=1S/C15H26O3/c1-13-5-3-10-14(2,9-16)7-12(18)15(10,8-13)6-4-11(13)17/h10-12,16-18H,3-9H2,1-2H3/t10-,11-,12-,13-,14-,15-/m0/s1", "smiles": "C[C@@]1(CO)C[C@H](O)[C@]23CC[C@H](O)[C@@](C)(CC[C@@H]12)C3"}, {"compound_id": 3443272, "pref_name": "7-CHLORO-N'-(4-CHLOROBENZYLIDENE)-1-CYCLOPROPYL-6-FLUORO-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE", "inchikey": "YOEGEAQQQYSKNS-OPVMPGTRSA-N", "inchi": "InChI=1S/C20H14Cl2FN3O2/c21-12-3-1-11(2-4-12)9-24-25-20(28)15-10-26(13-5-6-13)18-8-16(22)17(23)7-14(18)19(15)27/h1-4,7-10,13H,5-6H2,(H,25,28)/b24-9-", "smiles": "Fc1cc2C(=O)C(=CN(C3CC3)c2cc1Cl)C(=O)N\\N=C/c4ccc(Cl)cc4"}, {"compound_id": 3431813, "pref_name": "T-BUTYLACETIC ACID", "inchikey": "MLMQPDHYNJCQAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)", "smiles": "CC(C)(C)CC(=O)O"}, {"compound_id": 3208977, "pref_name": "ETHANEDITHIOAMIDE, N,N'-BIS(2-HYDROXYETHYL)-", "inchikey": "POHRRIXAXBVBFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2O2S2/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)", "smiles": "OCCNC(=S)C(=S)NCCO"}, {"compound_id": 3435181, "pref_name": "3-(4-FLUORO-2-NITROPHENYL)-2-NITROTHIOPHENE", "inchikey": "ZWMDAAHHMILBSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5FN2O4S/c11-6-1-2-7(9(5-6)12(14)15)8-3-4-18-10(8)13(16)17/h1-5H", "smiles": "[O-][N+](=O)c1cc(F)ccc1c2ccsc2[N+](=O)[O-]"}, {"compound_id": 3248355, "pref_name": "5,5-DIMETHYLHEXANE-2,4-DIONE", "inchikey": "LCLCVVVHIPPHCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3", "smiles": "CC(=O)CC(=O)C(C)(C)C"}, {"compound_id": 3259038, "pref_name": "2-HEPTADECYL-4,4(5H)-OXAZOLEDIMETHANOL", "inchikey": "FFJWPXULECNYBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-23-22(18-24,19-25)20-26-21/h24-25H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC1=NC(CO)(CO)CO1"}, {"compound_id": 3223988, "pref_name": "AR'-PHENYLTERPHENYL", "inchikey": "CHBDXRNMDNRJJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18/c1-4-11-19(12-5-1)22-17-10-18-23(20-13-6-2-7-14-20)24(22)21-15-8-3-9-16-21/h1-18H", "smiles": "c1ccc(cc1)c1cccc(c2ccccc2)c1c1ccccc1"}, {"compound_id": 3435502, "pref_name": "N'-TERT-BUTYL-N'-(4-CHLOROBENZOYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "YSVDRKURZGWCMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4O2S/c1-9-12(23-19-17-9)13(21)18-20(15(2,3)4)14(22)10-5-7-11(16)8-6-10/h5-8H,1-4H3,(H,18,21)", "smiles": "Cc1nnsc1C(=O)NN(C(=O)c2ccc(Cl)cc2)C(C)(C)C"}, {"compound_id": 3259111, "pref_name": "PHOSPHONIC DICHLORIDE, (CHLOROMETHYL)-", "inchikey": "FZXSSJIKXCFPDP-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2Cl3OP/c2-1-6(3,4)5/h1H2", "smiles": "ClCP(=O)(Cl)Cl"}, {"compound_id": 3245564, "pref_name": "HEXABROMOBENZENE", "inchikey": "CAYGQBVSOZLICD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9", "smiles": "Brc1c(Br)c(Br)c(Br)c(Br)c1Br"}, {"compound_id": 3204763, "pref_name": "3,5-DIHYDROXY-4-[3-(4-HYDROXYPHENYL)PROPANOYL]PHENYL 2-O-(6-DEOXYHEXOPYRANOSYL)HEXOPYRANOSIDE", "inchikey": "CWBZAESOUBENAP-IKACCGSXSA-N", "inchi": "InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m0/s1", "smiles": "CC1OC(OC2C(O)C(O)C(CO)OC2Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)C(O)C(O)C1O"}, {"compound_id": 3217955, "pref_name": "2,2',3,4,6'-PENTACHLOROBIPHENYL", "inchikey": "GLOOIONSKMZYQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl5/c13-7-2-1-3-8(14)10(7)6-4-5-9(15)12(17)11(6)16/h1-5H", "smiles": "ClC1=CC=CC(Cl)=C1C1=C(Cl)C(Cl)=C(Cl)C=C1"}, {"compound_id": 3204160, "pref_name": "DISODIUM [2S-(2A,5A,6A)]-6-(CARBOXYLATO-3-THIENYLACETAMIDO)-6-METHOXY-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE", "inchikey": "BVCKFLJARNKCSS-HPRZEXPNSA-N", "inchi": "InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16?/m0/s1", "smiles": "[Na].[Na].COC1(NC(=O)C(C(O)=O)c2cscc2)[C@H]3SC(C)(C)[C@@H](N3C1=O)C(O)=O"}, {"compound_id": 2128314, "pref_name": "SUVN-G3031", "inchikey": "LNXDUSQEXVQFGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H31N3O3/c25-21(16-23-12-14-26-15-13-23)22-17-4-6-19(7-5-17)27-20-8-10-24(11-9-20)18-2-1-3-18/h4-7,18,20H,1-3,8-16H2,(H,22,25)", "smiles": "O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1"}, {"compound_id": 3246377, "pref_name": "1,1,3-TRIETHOXYHEPTANE", "inchikey": "LGHYVXDAOJQRAV-UHFFFAOYSA-N", "inchi": "InChI=1/C13H28O3/c1-5-9-10-12(14-6-2)11-13(15-7-3)16-8-4/h12-13H,5-11H2,1-4H3", "smiles": "O(CC)C(OCC)CC(OCC)CCCC"}, {"compound_id": 3208609, "pref_name": "2-ETHYLUNDECYL ACETATE", "inchikey": "KWUPPUGMLVAFFF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H30O2/c1-4-6-7-8-9-10-11-12-15(5-2)13-17-14(3)16/h15H,4-13H2,1-3H3", "smiles": "O=C(OCC(CC)CCCCCCCCC)C"}, {"compound_id": 3213755, "pref_name": "SPINOSYN A", "inchikey": "SRJQTHAZUNRMPR-UYQKXTDMSA-N", "inchi": "InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1", "smiles": "CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC"}, {"compound_id": 3441443, "pref_name": "CIS-2-(4-{2-[(ETHOXYCARBONYL)AMINO]ETHOXY}BENZYL)CYCLOHEXYL(3BETA,22E)-STIGMASTA-5,22-DIEN-3-YL BUTANEDIOATE", "inchikey": "ZJNYRVMXJNRNIP-XHXFKUJXSA-N", "inchi": "InChI=1S/C51H77NO7/c1-8-37(34(3)4)17-14-35(5)43-22-23-44-42-21-18-39-33-41(26-28-50(39,6)45(42)27-29-51(43,44)7)58-47(53)24-25-48(54)59-46-13-11-10-12-38(46)32-36-15-19-40(20-16-36)57-31-30-52-49(55)56-9-2/h14-20,34-35,37-38,41-46H,8-13,21-33H2,1-7H3,(H,52,55)/b17-14+/t35-,37-,38+,41+,42+,43-,44+,45+,46+,50+,51-/m1/s1", "smiles": "CCOC(=O)NCCOc1ccc(C[C@@H]2CCCC[C@@H]2OC(=O)CCC(=O)O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@H](CC[C@H]6[C@@H]5CC=C4C3)[C@H](C)\\C=C\\[C@@H](CC)C(C)C)cc1"}, {"compound_id": 3433116, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-M-TOLYLETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "BTOVNXQFKLFBIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H29FN4O2S/c1-16-8-7-9-19(14-16)23(25(32)28-20-10-5-4-6-11-20)31(21-13-12-17(2)22(27)15-21)26(33)24-18(3)29-30-34-24/h7-9,12-15,20,23H,4-6,10-11H2,1-3H3,(H,28,32)", "smiles": "Cc1cccc(c1)C(N(C(=O)c2snnc2C)c3ccc(C)c(F)c3)C(=O)NC4CCCCC4"}, {"compound_id": 3254307, "pref_name": "7-(5-BUTOXY-6-METHYL-2H-BENZOTRIAZOL-2-YL)-3-PHENYL-2-BENZOPYRONE", "inchikey": "NZWVDAODQMTJDN-UHFFFAOYSA-N", "inchi": "InChI=1/C26H23N3O3/c1-3-4-12-31-24-16-22-23(13-17(24)2)29(28-27-22)20-11-10-19-14-21(18-8-6-5-7-9-18)26(30)32-25(19)15-20/h5-11,13-16H,3-4,12H2,1-2H3", "smiles": "O=C1OC=2C=C(C=CC2C=C1C=3C=CC=CC3)N4N=NC=5C=C(OCCCC)C(=CC54)C"}, {"compound_id": 3440021, "pref_name": "2,2'-({3-METHYL-5-[2-PHENYLETHENYL]-1H-PYRROLE-2,4-DIYL}DICARBONYL)DIHYDRAZINECARBOTHIOAMIDE", "inchikey": "RGOPXUSFRLHDNJ-BQYQJAHWSA-N", "inchi": "InChI=1S/C17H19N7O2S2/c1-9-12(14(25)21-23-16(18)27)11(8-7-10-5-3-2-4-6-10)20-13(9)15(26)22-24-17(19)28/h2-8,20H,1H3,(H,21,25)(H,22,26)(H3,18,23,27)(H3,19,24,28)/b8-7+", "smiles": "Cc1c([nH]c(\\C=C\\c2ccccc2)c1C(=O)NNC(=S)N)C(=O)NNC(=S)N"}, {"compound_id": 3432888, "pref_name": "6-(3,7-DIMETHYLOCTA-2,6-DIENYLOXY)-2H-CHROMEN-2-ONE ", "inchikey": "ASOZJNAYLSJYEJ-RVDMUPIBSA-N", "inchi": "InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-8-9-18-16(13-17)7-10-19(20)22-18/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+", "smiles": "CC(=CCC\\C(=C\\COc1ccc2OC(=O)C=Cc2c1)\\C)C"}, {"compound_id": 3429419, "pref_name": "E-N-BENZOXAZOL-2-YL-N'-[1-ISOQUINOLIN-1-YL-ETHYLIDENE]-HYDRAZINE ", "inchikey": "ILMSGNRXBMOZBQ-CIAFOILYSA-N", "inchi": "InChI=1S/C18H14N4O/c1-12(17-14-7-3-2-6-13(14)10-11-19-17)21-22-18-20-15-8-4-5-9-16(15)23-18/h2-11H,1H3,(H,20,22)/b21-12+", "smiles": "C\\C(=N/Nc1oc2ccccc2n1)\\c3nccc4ccccc34"}, {"compound_id": 3211340, "pref_name": "(P-AMINOPHENACYL)TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "LKQIDHUPDMDKAM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16N2O.ClH/c1-13(2,3)8-11(14)9-4-6-10(12)7-5-9;/h4-7H,8H2,1-3H3,(H-,12,14);1H", "smiles": "[Cl-].O=C(C1=CC=C(N)C=C1)C[N+](C)(C)C"}, {"compound_id": 3259723, "pref_name": "DIHYDRO 5 AZACYTIDINE HYDROCHLORIDE", "inchikey": "LJIRBXZDQGQUOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)", "smiles": "[H+].[Cl-].NC1=NCN(C2OC(CO)C(O)C2O)C(=O)N1;NC1=NCN(C2OC(CO)C(O)C2O)C(=O)N1"}, {"compound_id": 3258241, "pref_name": "3-BROMO-4,4-DIMETHYLOXAZOLIDIN-2-ONE", "inchikey": "UGTLNHLTOZDVCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8BrNO2/c1-5(2)3-9-4(8)7(5)6/h3H2,1-2H3", "smiles": "CC1(C)COC(=O)N1Br"}, {"compound_id": 3227650, "pref_name": "P-(METHYLENEAMINO)-N-(4-METHYL-2-PYRIMIDYL)BENZENESULPHONAMIDE", "inchikey": "JZPBPNRHCJPRSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N4O2S/c1-9-7-8-14-12(15-9)16-19(17,18)11-5-3-10(13-2)4-6-11/h3-8H,2H2,1H3,(H,14,15,16)", "smiles": "Cc1ccnc(NS(=O)(=O)c2ccc(cc2)N=C)n1"}, {"compound_id": 3444591, "pref_name": "4-METHYL-N-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)BENZAMIDE", "inchikey": "UGUZSIWQLVLLMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O2/c1-11-3-5-13(6-4-11)18(22)19-14-7-8-15-12(2)9-17(21)20-16(15)10-14/h3-10H,1-2H3,(H,19,22)(H,20,21)", "smiles": "CC1=CC(=O)Nc2cc(NC(=O)c3ccc(C)cc3)ccc12"}, {"compound_id": 3234194, "pref_name": "SODIUM 5-[(AMINOCARBONYL)HYDRAZONO]-2,3,5,6-TETRAHYDRO-1-METHYL-6-OXO-1H-INDOLE-3-SULPHONATE", "inchikey": "SCQNHNZQDDVKOG-UHFFFAOYSA-M", "inchi": "InChI=1/C10H12N4O5S.Na/c1-14-4-9(20(17,18)19)5-2-6(12-13-10(11)16)8(15)3-7(5)14;/h2-3,9H,4H2,1H3,(H3,11,13,16)(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=C(N)NN=C1C=C2C(=CC1=O)N(C)CC2S(=O)(=O)[O-]"}, {"compound_id": 3226251, "pref_name": "3,4,4'-TRICHLOROBIPHENYL (PCB 37)", "inchikey": "YZANRISAORXTHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3/c13-10-4-1-8(2-5-10)9-3-6-11(14)12(15)7-9/h1-7H", "smiles": "ClC1=CC=C(C=C1)C1=CC(Cl)=C(Cl)C=C1"}, {"compound_id": 3437847, "pref_name": "N'-[4-FORMYL-1-(2-CHLOROPHENYL)-3-(4-CHLOROPHENYL)-1HPYRAZOL-5-YL]-N,N-DIMETHYL-METHANIMIDAMIDE", "inchikey": "RFBUIHKFNSZYCD-WSDLNYQXSA-N", "inchi": "InChI=1S/C19H16Cl2N4O/c1-24(2)12-22-19-17(11-26)18(13-6-8-14(20)9-7-13)23-25(19)16-5-3-4-15(21)10-16/h3-12H,1-2H3/b22-12+", "smiles": "CN(C)\\C=N\\c1c(C=O)c(nn1c2cccc(Cl)c2)c3ccc(Cl)cc3"}, {"compound_id": 3454205, "pref_name": "2-(3-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-METHOXYACETAMIDE", "inchikey": "RBCPWGRPKWJEEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO3/c1-12-7-8-13(2)16(9-12)22-11-14-5-4-6-15(10-14)17(21-3)18(19)20/h4-10,17H,11H2,1-3H3,(H2,19,20)", "smiles": "COC(C(=O)N)c1cccc(COc2cc(C)ccc2C)c1"}, {"compound_id": 3261961, "pref_name": "PENTYL (2Z,4E)-2,4-DECADIENOATE", "inchikey": "PUBVIIJIBSEFGQ-LTCRFSFDSA-N", "inchi": "InChI=1/C15H26O2/c1-3-5-7-8-9-10-11-13-15(16)17-14-12-6-4-2/h9-11,13H,3-8,12,14H2,1-2H3", "smiles": "O=C(OCCCCC)C=CC=CCCCCC"}, {"compound_id": 3247350, "pref_name": "2,6-DIETHYL-N-(METHOXYMETHYL)ANILINE", "inchikey": "QLHHMZDLAILAIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO/c1-4-10-7-6-8-11(5-2)12(10)13-9-14-3/h6-8,13H,4-5,9H2,1-3H3", "smiles": "CCc1cccc(CC)c1NCOC"}, {"compound_id": 3431840, "pref_name": "2-HYDRAZINO-6-BROMO-1,3-BENZOTHIAZOLE ", "inchikey": "YWLCJGPJVPUESW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BrN3S/c8-4-1-2-5-6(3-4)12-7(10-5)11-9/h1-3H,9H2,(H,10,11)", "smiles": "NNc1nc2ccc(Br)cc2s1"}, {"compound_id": 3212884, "pref_name": "1,3,4,6-TETRACHLORODIBENZOFURAN", "inchikey": "CBBDONKZEJKFJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-6-3-1-2-5-9-7(14)4-8(15)10(16)12(9)17-11(5)6/h1-4H", "smiles": "ClC1=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3C2=CC=C1"}, {"compound_id": 3251487, "pref_name": "1-(2,3-DICHLOROPHENYL)ETHAN-1-ONE", "inchikey": "KMABBMYSEVZARZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3", "smiles": "CC(=O)c1cccc(Cl)c1Cl"}, {"compound_id": 3451521, "pref_name": "N-[2-(2-DIMETHYLAMINO-ETHYL)-1,3-DIOXO-2,3-DIHYDRO-1H-DIBENZO[DE,H]ISOQUINOLIN-10-YL]-ISOBUTYRAMIDE", "inchikey": "MRERSKFRCDQXFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25N3O3/c1-14(2)22(28)25-17-9-8-15-12-16-6-5-7-18-20(16)21(19(15)13-17)24(30)27(23(18)29)11-10-26(3)4/h5-9,12-14H,10-11H2,1-4H3,(H,25,28)", "smiles": "CC(C)C(=O)Nc1ccc2cc3cccc4C(=O)N(CCN(C)C)C(=O)c(c2c1)c34"}, {"compound_id": 3218743, "pref_name": "ISOPENTYL CYCLOHEXANECARBOXYLATE", "inchikey": "VLALRUKXGDUQFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3", "smiles": "CC(C)CCOC(=O)C1CCCCC1"}, {"compound_id": 3262397, "pref_name": "9-METHOXY-3,12-DIDEHYDROGALANTHAN-1,2,10-TRIOL", "inchikey": "CKAHWDNDUGDSLE-ARLBYUKCSA-N", "inchi": "InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/m0/s1", "smiles": "COC1=C(O)C=C2[C@H]3[C@@H]4N(CCC4=C[C@H](O)[C@H]3O)CC2=C1"}, {"compound_id": 3243434, "pref_name": "BENZOIC ACID, 2-HYDROXY-, 3-METHYL-3-PENTENYL ESTER", "inchikey": "DUVODKYLTOFNJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c1-3-10(2)8-9-16-13(15)11-6-4-5-7-12(11)14/h3-7,14H,8-9H2,1-2H3/b10-3+", "smiles": "C/C=C(C)/CCOC(=O)c1c(O)cccc1"}, {"compound_id": 3447993, "pref_name": "2,2-DICHLORO-N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)ACETAMIDE", "inchikey": "ZBPNQZUMVHBPQA-UNOMPAQXSA-N", "inchi": "InChI=1S/C13H9Cl2F3N2OS/c1-7-6-20(12(22-7)19-11(21)10(14)15)9-4-2-3-8(5-9)13(16,17)18/h2-6,10H,1H3/b19-12-", "smiles": "CC1=CN(\\C(=N\\C(=O)C(Cl)Cl)\\S1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 2125238, "pref_name": "SIMEPREVIR SODIUM", "inchikey": "LLXQGDWGCCKOQP-MVZLLIIPSA-M", "inchi": "InChI=1S/C38H47N5O7S2.Na/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25;/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H2,41,42,44,46);/q;+1/p-1/b10-8-;/t23-,24-,27-,28-,38-;/m1./s1", "smiles": "COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.[Na+]"}, {"compound_id": 3259652, "pref_name": "CHLORETHOXYFOS OXYGEN ANALOG", "inchikey": "NILOGSUCKNGCDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11Cl4O4P/c1-3-12-15(11,13-4-2)14-5(7)6(8,9)10/h5H,3-4H2,1-2H3", "smiles": "CCO[P](=O)(OCC)OC(Cl)C(Cl)(Cl)Cl"}, {"compound_id": 3212029, "pref_name": "2,5,8,11,14,17,20,23,26,29,32,35-DODECAOXAHEPTATRIACONTAN-37-OL", "inchikey": "PLQZJIIDLZRWBG-UHFFFAOYSA-N", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3261656, "pref_name": "2-TERT-BUTYL-6-[(3-TERT-BUTYL-2-HYDROXY-5-METHYLPHENYL)METHYL]-4-METHYLPHENYL ACETATE", "inchikey": "NJCYMDOCYOTTMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34O3/c1-15-10-18(22(27)20(12-15)24(4,5)6)14-19-11-16(2)13-21(25(7,8)9)23(19)28-17(3)26/h10-13,27H,14H2,1-9H3", "smiles": "CC(=O)Oc1c(Cc2cc(C)cc(c2O)C(C)(C)C)cc(C)cc1C(C)(C)C"}, {"compound_id": 3240070, "pref_name": "N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-METHYL-2H-INDAZOL-4-AMINE MONOHYDROCHLORIDE", "inchikey": "CBGLNBWODNDNFK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13N5.ClH/c1-16-7-8-9(3-2-4-10(8)15-16)14-11-12-5-6-13-11;/h2-4,7H,5-6H2,1H3,(H2,12,13,14);1H", "smiles": "Cl.N1=C2C=CC=C(NC3=NCCN3)C2=CN1C"}, {"compound_id": 3195794, "pref_name": "17,21-DIHYDROXY-16BETA-METHYLPREGNA-4,9(11)-DIENE-3,20-DIONE 21-BENZOATE", "inchikey": "KYCCZIHTLYZNFV-SCKJBXJSSA-N", "inchi": "InChI=1S/C29H34O5/c1-18-15-24-22-10-9-20-16-21(30)11-13-27(20,2)23(22)12-14-28(24,3)29(18,33)25(31)17-34-26(32)19-7-5-4-6-8-19/h4-8,12,16,18,22,24,33H,9-11,13-15,17H2,1-3H3/t18-,22+,24+,27+,28+,29+/m0/s1", "smiles": "CC1CC2C3CCC4=CC(=O)CCC4(C)C3=CCC2(C)C1(O)C(=O)COC(=O)c1ccccc1"}, {"compound_id": 2127607, "pref_name": "OLUMACOSTAT GLASARETIL", "inchikey": "FYJLDICZGDFWKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H43NO7/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-32-25-18-17-22(34-25)26(30)33-21-23(28)27(3)20-24(29)31-5-2/h17-18H,4-16,19-21H2,1-3H3", "smiles": "CCCCCCCCCCCCCCOc1ccc(C(=O)OCC(=O)N(C)CC(=O)OCC)o1"}, {"compound_id": 3227548, "pref_name": "4-(AMINOCARBONYL)PHENYL ACETATE", "inchikey": "BFASOGCHMDYMBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3/c1-6(11)13-8-4-2-7(3-5-8)9(10)12/h2-5H,1H3,(H2,10,12)", "smiles": "CC(=O)Oc1ccc(cc1)C(=O)N"}, {"compound_id": 3224766, "pref_name": "2-SEC-BUTYL-3-METHOXYPYRAZINE", "inchikey": "QMQDJVIJVPEQHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3", "smiles": "CCC(C)c1nccnc1OC"}, {"compound_id": 3239601, "pref_name": "N-(7-HYDROXY-1-NAPHTHYL)METHANESULPHONAMIDE", "inchikey": "CPANFUIQOQQIGG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NO3S/c1-16(14,15)12-11-4-2-3-8-5-6-9(13)7-10(8)11/h2-7,12-13H,1H3", "smiles": "O=S(=O)(NC1=CC=CC2=CC=C(O)C=C21)C"}, {"compound_id": 3225714, "pref_name": "2-CHLOROPROPYL TOLUENE-4-SULPHONATE", "inchikey": "DTCLMCCJGBPJJJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13ClO3S/c1-8-3-5-10(6-4-8)15(12,13)14-7-9(2)11/h3-6,9H,7H2,1-2H3", "smiles": "O=S(=O)(OCC(Cl)C)C1=CC=C(C=C1)C"}, {"compound_id": 3242795, "pref_name": "(R)-4-FLUOROPHENYLGLYCINE", "inchikey": "JKFYKCYQEWQPTM-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H8FNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m1/s1", "smiles": "[NH3+][C@@H](C([O-])=O)c1ccc(F)cc1"}, {"compound_id": 3201765, "pref_name": "PHENOL, 2,4-BIS[1-(4-HYDROXYPHENYL)-1-METHYLETHYL]-", "inchikey": "VPVTXVHUJHGOCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26O3/c1-23(2,16-5-10-19(25)11-6-16)18-9-14-22(27)21(15-18)24(3,4)17-7-12-20(26)13-8-17/h5-15,25-27H,1-4H3", "smiles": "CC(C)(c1ccc(O)cc1)c1cc(c(O)cc1)C(C)(C)c1ccc(O)cc1"}, {"compound_id": 3224741, "pref_name": "(2S)-2-(TERT-BUTYLAMINO)-1-(3-CHLOROPHENYL)-3-HYDROXYPROPAN-1-ONE", "inchikey": "MYCARDPPKMGEQK-NSHDSACASA-N", "inchi": "InChI=1S/C13H18ClNO2/c1-13(2,3)15-11(8-16)12(17)9-5-4-6-10(14)7-9/h4-7,11,15-16H,8H2,1-3H3/t11-/m0/s1", "smiles": "CC(C)(C)N[C@@H](CO)C(=O)c1cccc(c1)Cl"}, {"compound_id": 3223076, "pref_name": "BISPHENOL A BIS(2-HYDROXYPROPYL) ETHER", "inchikey": "MIUUNYUUEFHIHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h5-12,15-16,22-23H,13-14H2,1-4H3", "smiles": "CC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(C)O)cc1"}, {"compound_id": 3459810, "pref_name": "6-(4-BROMOPHENYL)-4-(4-NITROPHENYL)-5,6-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "QHCFVCVTDFNHBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12BrN3O3/c17-12-5-1-10(2-6-12)14-9-15(19-16(21)18-14)11-3-7-13(8-4-11)20(22)23/h1-8,14H,9H2,(H,18,21)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NC(=O)NC(C2)c3ccc(Br)cc3"}, {"compound_id": 2123612, "pref_name": "DELAFLOXACIN MEGLUMINE", "inchikey": "AHJGUEMIZPMAMR-WZTVWXICSA-N", "inchi": "InChI=1S/C18H12ClF3N4O4.C7H17NO5/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1", "smiles": "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F"}, {"compound_id": 3194487, "pref_name": "MIVAZEROL", "inchikey": "RLHGFJMGWQXPBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O2/c12-11(16)9-3-1-2-7(10(9)15)4-8-5-13-6-14-8/h1-3,5-6,15H,4H2,(H2,12,16)(H,13,14)", "smiles": "NC(=O)c1cccc(Cc2[nH]cnc2)c1O"}, {"compound_id": 3246424, "pref_name": "BIS[[1,4A-DIMETHYL-7-(1-METHYLETHYL)TETRADECAHYDROPHENANTHRYL]METHYL] PHTHALATE", "inchikey": "VLSXLXWSXZUGFV-UHFFFAOYSA-N", "inchi": "InChI=1/C48H74O4/c1-31(2)33-15-19-39-35(27-33)17-21-41-45(5,23-11-25-47(39,41)7)29-51-43(49)37-13-9-10-14-38(37)44(50)52-30-46(6)24-12-26-48(8)40-20-16-34(32(3)4)28-36(40)18-22-42(46)48/h9-10,13-14,31-36,39-42H,11-12,15-30H2,1-8H3", "smiles": "O=C(OCC1(C)CCCC2(C)C3CCC(CC3CCC12)C(C)C)C=4C=CC=CC4C(=O)OCC5(C)CCCC6(C)C7CCC(CC7CCC56)C(C)C"}, {"compound_id": 3459181, "pref_name": "8-METHOXY-3-(5-(2-HYDROXY-5-METHYLBENZOYL)PYRIDIN-2-YL)-COUMARIN", "inchikey": "KMMZCZUZFVXRDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17NO5/c1-13-6-9-19(25)17(10-13)21(26)15-7-8-18(24-12-15)16-11-14-4-3-5-20(28-2)22(14)29-23(16)27/h3-12,25H,1-2H3", "smiles": "COc1cccc2C=C(C(=O)Oc12)c3ccc(cn3)C(=O)c4cc(C)ccc4O"}, {"compound_id": 3260221, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N-(2-ETHYLPHENYL)-3-HYDROXY-4-[(4-METHOXY-2-NITROPHENYL)AZO]-", "inchikey": "WCYYHGULXDORSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22N4O5/c1-3-16-8-5-7-11-21(16)27-26(32)20-14-17-9-4-6-10-19(17)24(25(20)31)29-28-22-13-12-18(35-2)15-23(22)30(33)34/h4-15,28H,3H2,1-2H3,(H,27,32)/b29-24-", "smiles": "CCc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2c(cc(OC)cc2)[N+](=O)[O-])/C1=O"}, {"compound_id": 3252367, "pref_name": "DISODIUM 4-AMINO-3,6-BIS[[4-[(2,4-DIHYDROXYPHENYL)AZO]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "DUFWQUFULXKISO-UHFFFAOYSA-L", "inchi": "InChI=1/C34H25N9O11S2.2Na/c35-31-30-17(13-28(55(49,50)51)32(31)42-38-20-5-1-18(2-6-20)36-40-24-11-9-22(44)15-26(24)46)14-29(56(52,53)54)33(34(30)48)43-39-21-7-3-19(4-8-21)37-41-25-12-10-23(45)16-27(25)47;;/h1-16,44-48H,35H2,(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(N=NC4=CC=C(O)C=C4O)C=C3)C(N)=C2C(O)=C1N=NC5=CC=C(N=NC6=CC=C(O)C=C6O)C=C5)S(=O)(=O)[O-]"}, {"compound_id": 3445602, "pref_name": "3-(5-ETHOXYBENZO[D]THIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "GCNOQTUUTPUANX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N3O2S/c1-2-28-16-12-13-20-19(14-16)25-23(29-20)26-21(15-8-4-3-5-9-15)24-18-11-7-6-10-17(18)22(26)27/h3-14H,2H2,1H3", "smiles": "CCOc1ccc2sc(nc2c1)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3245237, "pref_name": "(2S,3S,4S,5R)-6-[[2-[(1-BENZYLPIPERIDIN-4-YL)METHYL]-6-METHOXY-3-OXO-1,2-DIHYDROINDEN-5-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "GUJDLRRGLWFUSI-OWECDQGASA-N", "inchi": "InChI=1S/C29H35NO9/c1-37-21-13-18-12-19(11-16-7-9-30(10-8-16)15-17-5-3-2-4-6-17)23(31)20(18)14-22(21)38-29-26(34)24(32)25(33)27(39-29)28(35)36/h2-6,13-14,16,19,24-27,29,32-34H,7-12,15H2,1H3,(H,35,36)/t19?,24-,25-,26+,27-,29?/m0/s1", "smiles": "COc1cc2CC(CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2320058, "pref_name": "RAZOXANE", "inchikey": "BMKDZUISNHGIBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)", "smiles": "CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1"}, {"compound_id": 3429382, "pref_name": "2-(2-CHLORO-6-FLUOROPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "RIWHGTHUUNQISY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClFNO/c16-11-7-4-8-12(17)14(11)15-18-13(9-19-15)10-5-2-1-3-6-10/h1-8,13H,9H2", "smiles": "Fc1cccc(Cl)c1C2=NC(CO2)c3ccccc3"}, {"compound_id": 3435245, "pref_name": "BENZOIC ACID(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALEN-4-YLMETHYL ESTER", "inchikey": "GMBSZZKEIBYRIA-ISJBWFOZSA-N", "inchi": "InChI=1S/C29H27NO8/c1-32-24-9-17(10-25(33-2)28(24)34-3)26-18-11-22-23(37-15-36-22)12-19(18)27-21(14-38-30-27)20(26)13-35-29(31)16-7-5-4-6-8-16/h4-12,20-21,26H,13-15H2,1-3H3/t20-,21-,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H](COC(=O)c3ccccc3)[C@@H]4CON=C4c5cc6OCOc6cc25"}, {"compound_id": 2318768, "pref_name": "BUTAMBEN PICRATE", "inchikey": "ATAGSVCDFKGYPE-UHFFFAOYSA-N", "inchi": "InChI=1S/2C11H15NO2.C6H3N3O7/c2*1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2*4-7H,2-3,8,12H2,1H3;1-2,10H", "smiles": "CCCCOC(=O)c1ccc(N)cc1.CCCCOC(=O)c1ccc(N)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1"}, {"compound_id": 3209402, "pref_name": "((1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRYL)OXY)-N-(3-ETHOXYPROPYL)BENZENESULPHONAMIDE", "inchikey": "MIBXLMGAMBLBNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N2O7S/c1-2-33-13-7-12-27-35(31,32)20-11-6-5-10-18(20)34-19-14-17(28)21-22(23(19)26)25(30)16-9-4-3-8-15(16)24(21)29/h3-6,8-11,14,27-28H,2,7,12-13,26H2,1H3", "smiles": "CCOCCCNS(=O)(=O)c1c(Oc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)cccc1"}, {"compound_id": 3451594, "pref_name": "1-((4-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)-1-HYDROXYCYCLOHEXYL)METHYL)-3-(2,6-DIISOPROPYLPHENYL)UREA", "inchikey": "CNNKXBDQKDMGCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H42BrClN2O3/c1-22(2)29-6-5-7-30(23(3)4)32(29)38-33(39)37-21-34(40)16-14-24(15-17-34)18-26-19-27(35)10-13-31(26)41-20-25-8-11-28(36)12-9-25/h5-13,19,22-24,40H,14-18,20-21H2,1-4H3,(H2,37,38,39)", "smiles": "CC(C)c1cccc(C(C)C)c1NC(=O)NCC2(O)CCC(Cc3cc(Br)ccc3OCc4ccc(Cl)cc4)CC2"}, {"compound_id": 3198510, "pref_name": "2-(3-CHLORO-2-OXO-2,3-DIHYDRO-1H-INDOL-4-YL)ETHYL BENZOATE", "inchikey": "QXZUSCSOBQPDPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14ClNO3/c18-15-14-11(7-4-8-13(14)19-16(15)20)9-10-22-17(21)12-5-2-1-3-6-12/h1-8,15H,9-10H2,(H,19,20)", "smiles": "ClC1C(=O)Nc2cccc(CCOC(=O)c3ccccc3)c12"}, {"compound_id": 3230982, "pref_name": "4-CHLOROBUTYL ACETATE", "inchikey": "PYLDCZJUHYVOAF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3", "smiles": "O=C(OCCCCCl)C"}, {"compound_id": 3232086, "pref_name": "2,3-DIHYDRO-1,4-DITHIINO(2,3-C)FURAN-5,7-DIONE", "inchikey": "MXSSHXZXAAXCOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4O3S2/c7-5-3-4(6(8)9-5)11-2-1-10-3/h1-2H2", "smiles": "O=C1OC(=O)C2=C1SCCS2"}, {"compound_id": 3228545, "pref_name": "MODALINE", "inchikey": "BJHCGMHPEKLROM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N3/c1-9-10(12-6-5-11-9)13-7-3-2-4-8-13/h5-6H,2-4,7-8H2,1H3", "smiles": "CC1=NC=CN=C1N1CCCCC1"}, {"compound_id": 3456595, "pref_name": "3-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)BIPHENYL-2-CARBOXYLIC ACID", "inchikey": "WXUAITUHDSCEPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N2O5/c1-24-15-11-16(25-2)21-19(20-15)26-14-10-6-9-13(17(14)18(22)23)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,22,23)", "smiles": "COc1cc(OC)nc(Oc2cccc(c3ccccc3)c2C(=O)O)n1"}, {"compound_id": 3451977, "pref_name": "N-(4-BROMOPHENYL)-2-(1-PHENYLETHYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "WOKXGNUYHHLSHA-WOJGMQOQSA-N", "inchi": "InChI=1S/C15H14BrN3O/c1-11(12-5-3-2-4-6-12)18-19-15(20)17-14-9-7-13(16)8-10-14/h2-10H,1H3,(H2,17,19,20)/b18-11+", "smiles": "C\\C(=N/NC(=O)Nc1ccc(Br)cc1)\\c2ccccc2"}, {"compound_id": 3238318, "pref_name": "PYRAZINE, 2-ETHOXY-3-(1-METHYLETHYL)-", "inchikey": "LTAUBPVQMBOANV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N2O/c1-4-12-9-8(7(2)3)10-5-6-11-9/h5-7H,4H2,1-3H3", "smiles": "CCOc1nccnc1C(C)C"}, {"compound_id": 3457944, "pref_name": "ETHYL(3-METHYL-5-OXO-4-[(PYRIDIN-4-YLMETHYLENE)AMINO]-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)ACETATE", "inchikey": "CHTQGTQAWFRXST-OVCLIPMQSA-N", "inchi": "InChI=1S/C13H15N5O3/c1-3-21-12(19)9-17-13(20)18(10(2)16-17)15-8-11-4-6-14-7-5-11/h4-8H,3,9H2,1-2H3/b15-8+", "smiles": "CCOC(=O)CN1N=C(C)N(\\N=C\\c2ccncc2)C1=O"}, {"compound_id": 3452950, "pref_name": "2-((1-(4-(4-(4-HYDROXYBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)THIAZOLIDIN-4-ONE", "inchikey": "OAPJLHHYBTXNFU-RJFRPWIZSA-N", "inchi": "InChI=1S/C22H19N5O3S/c1-13(25-26-22-24-20(29)12-31-22)16-5-7-17(8-6-16)27-14(2)23-19(21(27)30)11-15-3-9-18(28)10-4-15/h3-11,28H,12H2,1-2H3,(H,24,26,29)/b19-11-,25-13+", "smiles": "C\\C(=N/N=C\\1/NC(=O)CS1)\\c2ccc(cc2)N3C(=N\\C(=C/c4ccc(O)cc4)\\C3=O)C"}, {"compound_id": 3259043, "pref_name": "3-ETHOXY-N,N-DIMETHYLPROPYLAMINE", "inchikey": "XLAXYNXVOVMHMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17NO/c1-4-9-7-5-6-8(2)3/h4-7H2,1-3H3", "smiles": "CCOCCCN(C)C"}, {"compound_id": 3436308, "pref_name": "4-(3-PHENYL-4-{[2-(4-PHENYL-1,3-THIAZOL-2-YL)HYDRAZONO]METHYL}-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "PMKHURPAQAEAFU-JFLMPSFJSA-N", "inchi": "InChI=1S/C25H20N6O2S2/c26-35(32,33)22-13-11-21(12-14-22)31-16-20(24(30-31)19-9-5-2-6-10-19)15-27-29-25-28-23(17-34-25)18-7-3-1-4-8-18/h1-17H,(H,28,29)(H2,26,32,33)/b27-15+", "smiles": "NS(=O)(=O)c1ccc(cc1)n2cc(\\C=N\\Nc3nc(cs3)c4ccccc4)c(n2)c5ccccc5"}, {"compound_id": 3220864, "pref_name": "2-ISOBUTYL PYRIDINE", "inchikey": "BBVSPSDWPYWMOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-8(2)7-9-5-3-4-6-10-9/h3-6,8H,7H2,1-2H3", "smiles": "CC(C)Cc1ncccc1"}, {"compound_id": 3237080, "pref_name": "6-AZASPIRO[3.4]OCTANE-5,7-DIONE", "inchikey": "JIGMIHMXIINUHH-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO2/c9-5-4-7(2-1-3-7)6(10)8-5/h1-4H2,(H,8,9,10)", "smiles": "O=C1NC(=O)C2(C1)CCC2"}, {"compound_id": 3458700, "pref_name": "2-(ETHOXYCARBONYLMETHYL)THIO-3-BENZYL-4-OXO-6-METHYL-3H-QUINAZOLINE", "inchikey": "YTPOLUYVKTWTAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3S/c1-3-25-18(23)13-26-20-21-17-10-9-14(2)11-16(17)19(24)22(20)12-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3", "smiles": "CCOC(=O)CSC1=Nc2ccc(C)cc2C(=O)N1Cc3ccccc3"}, {"compound_id": 3201411, "pref_name": "3-INDOLEGLYOXYLYL CHLORIDE", "inchikey": "FPEGGKCNMYDNMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6ClNO2/c11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8/h1-5,12H", "smiles": "ClC(=O)C(=O)c1c[nH]c2c1cccc2"}, {"compound_id": 3249706, "pref_name": "BUTADIENE_MONOXIDE", "inchikey": "GXBYFVGCMPJVJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O/c1-2-4-3-5-4/h2,4H,1,3H2", "smiles": "C=CC1CO1"}, {"compound_id": 3243950, "pref_name": "2,6-DIMETHYL-1,4-BENZOQUINONE", "inchikey": "SENUUPBBLQWHMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3", "smiles": "CC1=CC(=O)C=C(C)C1=O"}, {"compound_id": 3214513, "pref_name": "4-(CHLOROMETHYL)BENZOIC ACID", "inchikey": "OITNBJHJJGMFBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)c1ccc(CCl)cc1"}, {"compound_id": 2124684, "pref_name": "MINOCYCLINE HYDROCHLORIDE", "inchikey": "GLMUAFMGXXHGLU-VQAITOIOSA-N", "inchi": "InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1", "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl"}, {"compound_id": 3208269, "pref_name": "2,4,5-TRIMETHYLPHENOL", "inchikey": "VXSCPERJHPWROZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-6-4-8(3)9(10)5-7(6)2/h4-5,10H,1-3H3", "smiles": "Cc1cc(C)c(C)cc1O"}, {"compound_id": 3216978, "pref_name": "4-{3-[4-(DIPHENYLMETHYL)PIPERAZIN-1-YL]PROP-1-EN-1-YL}PHENOL", "inchikey": "QFWMZESBHJUDQQ-BQYQJAHWSA-N", "inchi": "InChI=1S/C26H28N2O/c29-25-15-13-22(14-16-25)8-7-17-27-18-20-28(21-19-27)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,26,29H,17-21H2/b8-7+", "smiles": "c1ccc(cc1)C(c1ccccc1)N1CCN(C/C=C/c2ccc(cc2)O)CC1"}, {"compound_id": 3196594, "pref_name": "11\u00df,17,21-TRIHYDROXY-6A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-(DIHYDROGEN PHOSPHATE)", "inchikey": "PWTIEVRZANUUHG-UHFFFAOYSA-N", "inchi": "InChI=1/C22H31O8P/c1-12-8-14-15-5-7-22(26,18(25)11-30-31(27,28)29)21(15,3)10-17(24)19(14)20(2)6-4-13(23)9-16(12)20/h4,6,9,12,14-15,17,19,24,26H,5,7-8,10-11H2,1-3H3,(H2,27,28,29)", "smiles": "CC1CC2C3CCC(O)(C(=O)COP(=O)(O)O)C3(C)CC(O)C2C4(C)C=CC(=O)C=C14"}, {"compound_id": 3227980, "pref_name": "9-PHENYLACRIDINE", "inchikey": "MTRFEWTWIPAXLG-UHFFFAOYSA-N", "inchi": "InChI=1/C19H13N/c1-2-8-14(9-3-1)19-15-10-4-6-12-17(15)20-18-13-7-5-11-16(18)19/h1-13H", "smiles": "N=1C=2C=CC=CC2C(C=3C=CC=CC3)=C4C=CC=CC14"}, {"compound_id": 3432457, "pref_name": "(E)-2-AMINO-8-(4-METHOXYBENZYLIDENE)-4-(4-METHOXYPHENYL)-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILES ", "inchikey": "ICMMKYOFRYNIBJ-NBVRZTHBSA-N", "inchi": "InChI=1S/C25H24N2O3/c1-28-19-10-6-16(7-11-19)14-18-4-3-5-21-23(17-8-12-20(29-2)13-9-17)22(15-26)25(27)30-24(18)21/h6-14,23H,3-5,27H2,1-2H3/b18-14+", "smiles": "COc1ccc(\\C=C\\2/CCCC3=C2OC(=C(C#N)C3c4ccc(OC)cc4)N)cc1"}, {"compound_id": 3211195, "pref_name": "1,2,3,4-TETRAHYDRO-6-NITRONAPHTHALENE", "inchikey": "OMJAUAQKUSAPIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2", "smiles": "[O-][N+](=O)c1ccc2CCCCc2c1"}, {"compound_id": 3432460, "pref_name": "(E)-2-CHLOROBENZALDEHYDE-5-(4-FLUOROPHENYL)-2-FUROYLHYDRAZONE ", "inchikey": "PXAGAGFSZULRNH-SRZZPIQSSA-N", "inchi": "InChI=1S/C18H12ClFN2O2/c19-15-4-2-1-3-13(15)11-21-22-18(23)17-10-9-16(24-17)12-5-7-14(20)8-6-12/h1-11H,(H,22,23)/b21-11+", "smiles": "Fc1ccc(cc1)c2oc(cc2)C(=O)N\\N=C\\c3ccccc3Cl"}, {"compound_id": 3432342, "pref_name": "1-ACETYL-3-(3-NITROPHENYL)-5-PHENYL-4,5-DIHYDRO-(1H)-PYRAZOLE ", "inchikey": "RKEMYJMNUZMLAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O3/c1-12(21)19-17(13-6-3-2-4-7-13)11-16(18-19)14-8-5-9-15(10-14)20(22)23/h2-10,17H,11H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccccc2)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3252737, "pref_name": "1-(3-(PERFLUOROOCTYL)PROPYL)-2H-3,1-BENZOXAZINE-2,4(1H)-DIONE", "inchikey": "JRKNOQQQWMFWME-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H10F17NO3/c20-12(21,6-3-7-37-9-5-2-1-4-8(9)10(38)40-11(37)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-2,4-5H,3,6-7H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN1C(=O)OC(=O)C2=CC=CC=C12"}, {"compound_id": 3215606, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY-3-[[4-[[4-[(4-HYDROXYPHENYL)AZO]PHENYL]AMINO]-3-SULFOPHENYL]AZO]-6-(PHENYLAZO)-", "inchikey": "LIKPRJJMRZYAOE-UHFFFAOYSA-N", "inchi": "InChI=1/C34H26N8O11S3/c35-31-30-19(17-29(56(51,52)53)33(34(30)44)42-39-21-4-2-1-3-5-21)16-28(55(48,49)50)32(31)41-40-24-12-15-26(27(18-24)54(45,46)47)36-20-6-8-22(9-7-20)37-38-23-10-13-25(43)14-11-23/h1-18,36,43-44H,35H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)", "smiles": "O=S(=O)(O)C1=CC2=CC(=C(N=NC3=CC=C(NC4=CC=C(N=NC5=CC=C(O)C=C5)C=C4)C(=C3)S(=O)(=O)O)C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)O"}, {"compound_id": 3246614, "pref_name": "1,4-DICAFFEOYLQUINIC ACID", "inchikey": "IYXQRCXQQWUFQV-BBLPPJRLSA-N", "inchi": "InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25-/m1/s1", "smiles": "OC1CC(CC(O)C1OC(=O)/C=C/c1ccc(O)c(O)c1)(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O"}, {"compound_id": 3258814, "pref_name": "DARUTOSIDE", "inchikey": "OJRJAOXVGPMJAP-XOQGPCJVSA-N", "inchi": "InChI=1S/C26H44O8/c1-13-9-17-14(2)18(33-24-23(32)22(31)21(30)19(11-27)34-24)6-8-26(17,4)16-5-7-25(3,10-15(13)16)20(29)12-28/h10,13-14,16-24,27-32H,5-9,11-12H2,1-4H3/t13?,14?,16-,17+,18?,19-,20+,21-,22+,23-,24?,25+,26-/m1/s1", "smiles": "CC1C[C@H]2C(C)C(CC[C@]2(C)[C@@H]3CC[C@@](C)(C=C13)[C@@H](O)CO)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O"}, {"compound_id": 3438631, "pref_name": "3-(4-CHLOROBENZYLIDENEAMINO)PHENYLIMINO)-1-BENZYLINDOLIN-2-ONE", "inchikey": "VGZBSUJQXMSCLR-GMQXOTJTSA-N", "inchi": "InChI=1S/C28H20ClN3O/c29-22-12-10-20(11-13-22)18-30-23-14-16-24(17-15-23)31-27-25-8-4-5-9-26(25)32(28(27)33)19-21-6-2-1-3-7-21/h1-18H,19H2/b30-18+,31-27-", "smiles": "Clc1ccc(\\C=N\\c2ccc(cc2)\\N=C\\3/C(=O)N(Cc4ccccc4)c5ccccc35)cc1"}, {"compound_id": 3236242, "pref_name": "ALOND", "inchikey": "BCSVCWVQNOXFGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)", "smiles": "O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12"}, {"compound_id": 3250753, "pref_name": "2-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)ISOBUT-1-ENYL]-3-(3-SULPHONATOPROPYL)BENZOTHIAZOLIUM", "inchikey": "OUIOLMCBRQVYLW-UHFFFAOYSA-O", "inchi": "InChI=1S/C23H24N2O3S3/c1-3-24-18-9-4-6-11-20(18)29-22(24)15-17(2)16-23-25(13-8-14-31(26,27)28)19-10-5-7-12-21(19)30-23/h4-7,9-12,15-16H,3,8,13-14H2,1-2H3/p+1", "smiles": "CCN1C(Sc2ccccc12)=CC(C)=Cc3sc4ccccc4[n+]3CCC[S]([O-])(=O)=O"}, {"compound_id": 3234158, "pref_name": "2-((1-OXOOCTADECYL)AMINO)ETHYL OCTADECANOATE", "inchikey": "ZAYHEMRDHPVMSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(40)39-35-36-42-38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,39,40)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCOC(=O)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3227242, "pref_name": "PHOTODIELDRIN", "inchikey": "LOVDWMTZZYUFMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl6O/c13-8-9(14)3-1-4-5(2(3)7-6(1)19-7)11(9,16)12(17,18)10(4,8)15/h1-8H", "smiles": "ClC1C2(Cl)C3C4C5OC5C6C4C1(Cl)C(Cl)(C36)C2(Cl)Cl"}, {"compound_id": 3196650, "pref_name": "4,6-DIETHYLRESORCINOL", "inchikey": "UACZNFSEKRCDDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-7-5-8(4-2)10(12)6-9(7)11/h5-6,11-12H,3-4H2,1-2H3", "smiles": "CCc1cc(CC)c(O)cc1O"}, {"compound_id": 3447423, "pref_name": "(E/Z)-SOXAZOL-3-YL(2-((2-(TRIFLUOROMETHYL)PHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "KUOFHXHPNFGYPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F3N2O3/c1-25-24-18(16-10-11-27-23-16)14-7-3-2-6-13(14)12-26-17-9-5-4-8-15(17)19(20,21)22/h2-11H,12H2,1H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3ccccc3C(F)(F)F"}, {"compound_id": 3441859, "pref_name": "4-METHYL-6-PENTYL-2H-PYRAN-2-ONE", "inchikey": "GBYBTBXDHBXDMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-3-4-5-6-10-7-9(2)8-11(12)13-10/h7-8H,3-6H2,1-2H3", "smiles": "CCCCCC1=CC(=CC(=O)O1)C"}, {"compound_id": 3448368, "pref_name": "N-ISOPROPYL-4-(4-(3-(4-FLUOROPHENYL)-5-METHYLISOXAZOL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-CARBOXAMIDE", "inchikey": "NHHQTFKTODNLHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25FN4O2S/c1-13(2)24-22(28)27-10-8-16(9-11-27)21-25-18(12-30-21)19-14(3)29-26-20(19)15-4-6-17(23)7-5-15/h4-7,12-13,16H,8-11H2,1-3H3,(H,24,28)", "smiles": "CC(C)NC(=O)N1CCC(CC1)c2nc(cs2)c3c(C)onc3c4ccc(F)cc4"}, {"compound_id": 3202683, "pref_name": "N,N-DIBENZYL-ETHYLENEDIAMINE", "inchikey": "ACTNHJDHMQSOGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c17-11-12-18(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10H,11-14,17H2", "smiles": "C1=CC=C(C=C1)CN(CCN)CC2=CC=CC=C2"}, {"compound_id": 3205930, "pref_name": "1,1'-BIPHENYL, 4,4'-BIS[2-(2-METHOXYPHENYL)ETHENYL]-", "inchikey": "HZAWHDJKNZWAAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26O2/c1-31-29-9-5-3-7-27(29)21-15-23-11-17-25(18-12-23)26-19-13-24(14-20-26)16-22-28-8-4-6-10-30(28)32-2/h3-22H,1-2H3/b21-15+,22-16+", "smiles": "COc1ccccc1/C=C/c1ccc(cc1)c1ccc(/C=C/c2ccccc2OC)cc1"}, {"compound_id": 3427253, "pref_name": "(+)-EPIBATIDINE", "inchikey": "NLPRAJRHRHZCQQ-UTLUCORTSA-N", "inchi": "InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m1/s1", "smiles": "Clc1ccc(cn1)[C@@H]2C[C@H]3CC[C@@H]2N3"}, {"compound_id": 3445226, "pref_name": "METHYL 12-METHYLAMINO-13-NITRO-7-OXO DEHYDRODEISOPROPYLABIETATE", "inchikey": "LEWPKRXKRYAXSE-BHIYHBOVSA-N", "inchi": "InChI=1S/C19H24N2O5/c1-18-6-5-7-19(2,17(23)26-4)16(18)10-15(22)11-8-14(21(24)25)13(20-3)9-12(11)18/h8-9,16,20H,5-7,10H2,1-4H3/t16-,18-,19-/m1/s1", "smiles": "CNc1cc2c(cc1[N+](=O)[O-])C(=O)C[C@H]3[C@@](C)(CCC[C@]23C)C(=O)OC"}, {"compound_id": 3238916, "pref_name": "4',5-DICHLORO-2-HYDROXY-3-METHYLBENZOPHENONE", "inchikey": "LNAURVNIKFHZNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2O2/c1-8-6-11(16)7-12(13(8)17)14(18)9-2-4-10(15)5-3-9/h2-7,17H,1H3", "smiles": "Cc1cc(Cl)cc(C(=O)c2ccc(Cl)cc2)c1O"}, {"compound_id": 3227413, "pref_name": "1,3-NAPHTHALENEDISULFONIC ACID, 7-[(4-AMINO-2-METHOXY-5-METHYLPHENYL)AZO]-", "inchikey": "QPRHJNURPQUWMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O7S2/c1-10-5-16(17(28-2)9-15(10)19)21-20-12-4-3-11-6-13(29(22,23)24)8-18(14(11)7-12)30(25,26)27/h3-9H,19H2,1-2H3,(H,22,23,24)(H,25,26,27)", "smiles": "COc1c(cc(C)c(N)c1)N=Nc1cc2c(cc1)cc(cc2S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3453410, "pref_name": "(2S,3S)-METHYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)-3-METHYLPENTANOATE", "inchikey": "GPQABKNEQKACGS-BMFDJNLFSA-N", "inchi": "InChI=1S/C19H27NO3/c1-6-14(4)18(19(22)23-5)20-17(21)12-9-15-7-10-16(11-8-15)13(2)3/h7-14,18H,6H2,1-5H3,(H,20,21)/b12-9+/t14-,18-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)\\C=C\\c1ccc(cc1)C(C)C)C(=O)OC"}, {"compound_id": 3439391, "pref_name": "5,5-DIPHENYL-3-((THIAZOL-2-YLAMINO)METHYL)IMIDAZOLIDINE-2,4-DIONE", "inchikey": "GDKISWUHXHDCFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4O2S/c24-16-19(14-7-3-1-4-8-14,15-9-5-2-6-10-15)22-18(25)23(16)13-21-17-20-11-12-26-17/h1-12H,13H2,(H,20,21)(H,22,25)", "smiles": "O=C1NC(C(=O)N1CNc2nccs2)(c3ccccc3)c4ccccc4"}, {"compound_id": 3256996, "pref_name": "2-HYDROXYETHYL 2-HYDROXYETHYL-CARBAMATE", "inchikey": "RUJZRPIQXVTWCD-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11NO4/c7-2-1-6-5(9)10-4-3-8/h7-8H,1-4H2,(H,6,9)", "smiles": "O=C(OCCO)NCCO"}, {"compound_id": 3199510, "pref_name": "(E)-3-METHYL-4-OXO-BUT-2-ENOIC ACID ETHYLESTER", "inchikey": "YLFXEUMFBVGYEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O3/c1-3-10-7(9)4-6(2)5-8/h4-5H,3H2,1-2H3", "smiles": "CCOC(=O)C=C(C)C=O"}, {"compound_id": 3453213, "pref_name": "5-[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL]-4-(4-CHLOROPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL", "inchikey": "RBLFWGNJHUDLEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17ClN6S2/c24-17-11-13-19(14-12-17)29-20(25-27-22(29)31)15-32-23-28-26-21(16-7-3-1-4-8-16)30(23)18-9-5-2-6-10-18/h1-14H,15H2,(H,27,31)", "smiles": "Sc1nnc(CSc2nnc(c3ccccc3)n2c4ccccc4)n1c5ccc(Cl)cc5"}, {"compound_id": 3452216, "pref_name": "4-(4-CHLOROPHENYL)-2-(HYDRAZINOMETHYLENEAMINO)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE", "inchikey": "TXRDCXXSLAWFBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClN5O/c21-14-6-3-12(4-7-14)17-15-8-5-13-2-1-9-24-18(13)19(15)27-20(16(17)10-22)25-11-26-23/h1-9,11,17H,23H2,(H,25,26)", "smiles": "NN\\C=N\\C1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4cccnc4c3O1"}, {"compound_id": 3451363, "pref_name": "2-(2,4,5-TRICHLOROPHENOXY)-N-(2-(4-CHLOROPHENYL)-2-METHYL-4-OXOTHIAZOLIDIN-3-YL)PROPANAMIDE", "inchikey": "KLIQTZFGKSFNME-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16Cl4N2O3S/c1-10(28-16-8-14(22)13(21)7-15(16)23)18(27)24-25-17(26)9-29-19(25,2)11-3-5-12(20)6-4-11/h3-8,10H,9H2,1-2H3,(H,24,27)", "smiles": "CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN2C(=O)CSC2(C)c3ccc(Cl)cc3"}, {"compound_id": 3427142, "pref_name": "QUIZALOFOP", "inchikey": "ABOOPXYCKNFDNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)", "smiles": "CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)O"}, {"compound_id": 3223809, "pref_name": "N-(2-ETHOXYETHYL)-N,N',N'-TRIMETHYLPROPANE-1,3-DIAMINE", "inchikey": "WYLUZYJBGBMLFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h5-10H2,1-4H3", "smiles": "CCOCCN(C)CCCN(C)C"}, {"compound_id": 3235584, "pref_name": "2-METHYLPYRIDIN-3-OL", "inchikey": "AQSRRZGQRFFFGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO/c1-5-6(8)3-2-4-7-5/h2-4,8H,1H3", "smiles": "CC1=C(C=CC=N1)O"}, {"compound_id": 3448529, "pref_name": "3-(HYDROXYMETHYL)-4-METHYLFURAN-2,5-DIONE", "inchikey": "WCLKACFLUOXLDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O4/c1-3-4(2-7)6(9)10-5(3)8/h7H,2H2,1H3", "smiles": "CC1=C(CO)C(=O)OC1=O"}, {"compound_id": 3437835, "pref_name": "1-(4-ACETOXY-3-METHOXYPHENYL)ALLYL 2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPANECARBOXYLATE", "inchikey": "XTJRZLLHAMDLQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O5/c1-8-17(15-9-10-18(26-14(4)23)19(12-15)25-7)27-21(24)20-16(11-13(2)3)22(20,5)6/h8-12,16-17,20H,1H2,2-7H3", "smiles": "COc1cc(ccc1OC(=O)C)C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C"}, {"compound_id": 3192861, "pref_name": "4-THIAZOLIDINONE, 3-PHENYL-2-THIOXO-", "inchikey": "DVRWEKGUWZINTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NOS2/c11-8-6-13-9(12)10(8)7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "O=C1CSC(=S)N1c1ccccc1"}, {"compound_id": 3253303, "pref_name": "BUT-3-EN-2-OL", "inchikey": "MKUWVMRNQOOSAT-UHFFFAOYSA-N", "inchi": "InChI=1/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3", "smiles": "OC(C=C)C"}, {"compound_id": 3224382, "pref_name": "PYRIDINE, 4-[(4-NITROPHENYL)METHYL]-", "inchikey": "MNHKUCBXXMFQDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2", "smiles": "O=N(=O)c1ccc(cc1)Cc1ccncc1"}, {"compound_id": 3195678, "pref_name": "BENZENEDIAZONIUM, 2,5-DIMETHOXY-, TETRAFLUOROBORATE(1-)", "inchikey": "GUASOEMIAFJCCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N2O2/c1-11-6-3-4-8(12-2)7(5-6)10-9/h3-5H,1-2H3/q+1", "smiles": "F[B-](F)(F)F.COc1cc([N+]#N)c(OC)cc1"}, {"compound_id": 3244973, "pref_name": "ISRAPAFANT", "inchikey": "RMSWMRJVUJSDGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3", "smiles": "CC(C)CC1=CC=C(CCC2=CC3=C(S2)N2C(C)=NN=C2C(C)N=C3C2=C(Cl)C=CC=C2)C=C1;CC(C)Cc1ccc(CCc2sc3n4c(C)nnc4C(C)N=C(c5ccccc5Cl)c3c2)cc1"}, {"compound_id": 3218930, "pref_name": "P-[(TRIMETHYLSILYL)OXY]BENZALDEHYDE", "inchikey": "FLVQNLXVIRUAPB-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O2Si/c1-13(2,3)12-10-6-4-9(8-11)5-7-10/h4-8H,1-3H3", "smiles": "O=CC1=CC=C(O[Si](C)(C)C)C=C1"}, {"compound_id": 3211205, "pref_name": "1-OXASPIRO[4,5]DECA-3,6-DIENE,6-ETHYL-2,10,10-TRIMETHYL-", "inchikey": "NHJSLVJXXDHDRV-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H22O/c1-5-12-7-6-9-13(3,4)14(12)10-8-11(2)15-14/h7-8,10-11H,5-6,9H2,1-4H3/t11-,14+/m0/s1", "smiles": "CCC1=CCCC(C)(C)C21OC(C)C=C2"}, {"compound_id": 3224033, "pref_name": "3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL, 17-(NONYLPHENOXY)-, HYDROGEN PHOSPHATE", "inchikey": "CXJNUUJXSIVKDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H95O16P/c1-3-5-7-9-11-13-15-21-51-23-17-19-25-53(51)67-47-43-63-39-35-59-31-27-57-29-33-61-37-41-65-45-49-69-71(55,56)70-50-46-66-42-38-62-34-30-58-28-32-60-36-40-64-44-48-68-54-26-20-18-24-52(54)22-16-14-12-10-8-6-4-2/h17-20,23-26H,3-16,21-22,27-50H2,1-2H3,(H,55,56)", "smiles": "CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCOCCOc1c(CCCCCCCCC)cccc1"}, {"compound_id": 3427276, "pref_name": "2,5-DIMETHOXY-4-BROMOPHENETHYLAMINE ", "inchikey": "YMHOBZXQZVXHBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3", "smiles": "COc1cc(CCN)c(OC)cc1Br"}, {"compound_id": 3443487, "pref_name": "(R)-(-)-NEOCARAZOSTATIN B", "inchikey": "SDXRDEAECLPZHL-CYBMUJFWSA-N", "inchi": "InChI=1S/C22H27NO3/c1-12(2)6-7-15-8-9-18-17(11-15)19-20(23-18)16(10-13(3)24)14(4)22(26-5)21(19)25/h6,8-9,11,13,23-25H,7,10H2,1-5H3/t13-/m1/s1", "smiles": "COc1c(C)c(C[C@@H](C)O)c2[nH]c3ccc(CC=C(C)C)cc3c2c1O"}, {"compound_id": 3431600, "pref_name": "CYCLOTRYPROSTATIN A", "inchikey": "YZJBCQWDGRNRAY-RIHAWEAXSA-N", "inchi": "InChI=1S/C22H29N3O3/c1-13(2)9-18-20-19(16-7-6-15(28-3)10-17(16)23-20)21(26)22(27)12-24-8-4-5-14(24)11-25(18)22/h6-7,9-10,14,18,21,23,26-27H,4-5,8,11-12H2,1-3H3/t14-,18-,21?,22+/m0/s1", "smiles": "COc1ccc2c3C(O)[C@]4(O)CN5CCC[C@H]5CN4[C@@H](C=C(C)C)c3[nH]c2c1"}, {"compound_id": 3214731, "pref_name": "DIENOCHLOR", "inchikey": "LWLJUMBEZJHXHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10Cl10/c11-1-2(12)6(16)9(19,5(1)15)10(20)7(17)3(13)4(14)8(10)18", "smiles": "ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C1(Cl)C(=C(Cl)C(=C1Cl)Cl)Cl"}, {"compound_id": 3454563, "pref_name": "1-BUTYL-1-METHYLPYRROLIDINIUM(2,4-DICHLOROPHENOXY)-ACETATE", "inchikey": "MDZCUXCNAIVGCS-UHFFFAOYSA-M", "inchi": "InChI=1S/C9H20N.C8H6Cl2O3/c1-3-4-7-10(2)8-5-6-9-10;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h3-9H2,1-2H3;1-3H,4H2,(H,11,12)/q+1;/p-1", "smiles": "CCCC[N+]1(C)CCCC1.[O-]C(=O)COc2ccc(Cl)cc2Cl"}, {"compound_id": 3210743, "pref_name": "PIZOTYLINE", "inchikey": "FIADGNVRKBPQEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3", "smiles": "CN1CCC(CC1)=C1c2ccsc2CCc2ccccc12"}, {"compound_id": 3453724, "pref_name": "S(-)-2-(4-CHLOROPHENYL)-N-(5,7-DIMETHYL-2H-[1,2,4]THIADIAZOLO[2,3-A]PYRIMIDIN-2-YLIDENE)-3-METHYL BUTANAMIDE", "inchikey": "MOCBZKFSSHQOBA-BAOKRACBSA-N", "inchi": "InChI=1S/C18H19ClN4OS/c1-10(2)15(13-5-7-14(19)8-6-13)16(24)21-18-22-17-20-11(3)9-12(4)23(17)25-18/h5-10,15H,1-4H3/b21-18-/t15-/m0/s1", "smiles": "CC(C)[C@H](C(=O)\\N=C\\1/SN2C(=CC(=NC2=N1)C)C)c3ccc(Cl)cc3"}, {"compound_id": 3204294, "pref_name": "PROPYLENE PENTAMER", "inchikey": "CETJIWVTDUCJAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H,1H2,2H3/b6-4-,7-5+,10-8+,11-9+,14-12+,15-13+", "smiles": "CC=CC=CC=CC=CC=CC=CC=C"}, {"compound_id": 3239654, "pref_name": "2-METHYLFURAN", "inchikey": "VQKFNUFAXTZWDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3", "smiles": "Cc1ccco1"}, {"compound_id": 3217125, "pref_name": "(2-BUTYLBENZOFURAN-3-YL) (4-METHOXYPHENYL) KETONE", "inchikey": "ZECBGDFBAKHQFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O3/c1-3-4-8-18-19(16-7-5-6-9-17(16)23-18)20(21)14-10-12-15(22-2)13-11-14/h5-7,9-13H,3-4,8H2,1-2H3", "smiles": "CCCCc1c(C(=O)c2ccc(OC)cc2)c2c(o1)cccc2"}, {"compound_id": 3443714, "pref_name": "8-BROMO-2,4-DIMETHYL-1H-CYCLOPENTA[C]QUINOLINE-1,3(2H)-DIONE", "inchikey": "WBGFYUOKGDASSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrNO2/c1-6-13(17)11-7(2)16-10-4-3-8(15)5-9(10)12(11)14(6)18/h3-6H,1-2H3", "smiles": "CC1C(=O)c2c(C)nc3ccc(Br)cc3c2C1=O"}, {"compound_id": 3448846, "pref_name": "(2R,3S,3AS,9BR)-3-(BENZYLOXY)-2-ETHYL-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "GIQMEXCSCDOULP-ZRNYENFQSA-N", "inchi": "InChI=1S/C20H22O3/c1-2-17-19(21-12-14-8-4-3-5-9-14)20-18(23-17)16-11-7-6-10-15(16)13-22-20/h3-11,17-20H,2,12-13H2,1H3/t17-,18-,19+,20+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OCc4ccccc4"}, {"compound_id": 3246335, "pref_name": "ZOLERTINE", "inchikey": "XTTHMUYLNLEJRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N6/c1-2-4-12(5-3-1)19-10-8-18(9-11-19)7-6-13-14-16-17-15-13/h1-5H,6-11H2,(H,14,15,16,17)", "smiles": "C1CN(CCN1CCc2n[nH]nn2)c3ccccc3"}, {"compound_id": 3248399, "pref_name": "3-METHOXY-5-METHYLPHENOL", "inchikey": "NOTCZLKDULMKBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3", "smiles": "COc1cc(C)cc(O)c1"}, {"compound_id": 3203441, "pref_name": "HC BLUE NO. 8", "inchikey": "MLDHMLJPHZYBDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2/c1-20-13-7-8-14(21-10-4-9-19)16-15(13)17(22)11-5-2-3-6-12(11)18(16)23/h2-3,5-8,20-21H,4,9-10,19H2,1H3", "smiles": "CNc1ccc(NCCCN)c2C(=O)c3ccccc3C(=O)c12"}, {"compound_id": 3198974, "pref_name": "4-AMINO-3-METHYLBENZOIC ACID", "inchikey": "NHFKECPTBZZFBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,9H2,1H3,(H,10,11)", "smiles": "Cc1cc(ccc1N)C(=O)O"}, {"compound_id": 3203160, "pref_name": "3-SEMICARBAZIDOBENZAMIDE", "inchikey": "MNLRQZWWNKRFBL-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N4O2/c9-7(13)5-2-1-3-6(4-5)12(11)8(10)14/h1-4H,11H2,(H2,9,13)(H2,10,14)", "smiles": "O=C(N)C1=CC=CC(=C1)N(N)C(=O)N"}, {"compound_id": 3448430, "pref_name": "1-(3-METHOXYBENZYL)-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "LHNNTKMMVORUTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O/c1-11-7-15-16(8-12(11)2)20(17(18)19-15)10-13-5-4-6-14(9-13)21-3/h4-9H,10H2,1-3H3,(H2,18,19)", "smiles": "COc1cccc(Cn2c(N)nc3cc(C)c(C)cc23)c1"}, {"compound_id": 3221660, "pref_name": "2-(3-FLUOROPHENYL)-5-(1-NAPHTHYL)-1,3,4-OXADIAZOLE", "inchikey": "JCBNEHLERQLNAO-UHFFFAOYSA-N", "inchi": "InChI=1/C18H11FN2O/c19-14-8-3-7-13(11-14)17-20-21-18(22-17)16-10-4-6-12-5-1-2-9-15(12)16/h1-11H", "smiles": "FC1=CC=CC(=C1)C2=NN=C(O2)C=3C=CC=C4C=CC=CC43"}, {"compound_id": 3213379, "pref_name": "(S)-A-AMINO-2,3-DIHYDRO-2-THIOXO-1H-IMIDAZOLE-4-PROPIONIC ACID", "inchikey": "FVNKWWBXNSNIAR-BYPYZUCNSA-N", "inchi": "InChI=1/C6H9N3O2S/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)(H2,8,9,12)", "smiles": "O=C(O)C(N)CC1=CNC(=S)N1"}, {"compound_id": 3439108, "pref_name": "3-METHYL-2,4-DIOXO-4-(2,4-DIMETHOXYPHENYL)BUTANOIC ACIDETHYL ESTER", "inchikey": "NSLCXJFYZUOJQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O6/c1-5-21-15(18)14(17)9(2)13(16)11-7-6-10(19-3)8-12(11)20-4/h6-9H,5H2,1-4H3", "smiles": "CCOC(=O)C(=O)C(C)C(=O)c1ccc(OC)cc1OC"}, {"compound_id": 3244319, "pref_name": "2,2,6-TRIMETHYL-1-OXASPIRO[2.5]OCT-5-ENE", "inchikey": "RTLTXXDTPFWZLO-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-8-4-6-10(7-5-8)9(2,3)11-10/h4H,5-7H2,1-3H3", "smiles": "O1C(C)(C)C12CC=C(C)CC2"}, {"compound_id": 3455677, "pref_name": "METHYL 3-(5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-2-(METHOXYIMINO)-3-OXOPROPANIMIDOTHIOATE", "inchikey": "RCJCCTNVNIWHSL-KVFKRCGNSA-N", "inchi": "InChI=1S/C10H16N4O3S/c1-10(2)5-6(13-17-10)12-9(15)7(14-16-3)8(11)18-4/h11H,5H2,1-4H3,(H,12,13,15)/b11-8?,14-7+", "smiles": "CO\\N=C(\\C(=O)NC1=NOC(C)(C)C1)/C(=N)SC"}, {"compound_id": 3437010, "pref_name": "2-(3-CHLOROPHENYLIMINO)-5-(4-CHLOROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "IFYVWQLHJGPWCI-ZSOIEALJSA-N", "inchi": "InChI=1S/C16H10Cl2N2OS/c17-11-6-4-10(5-7-11)8-14-15(21)20-16(22-14)19-13-3-1-2-12(18)9-13/h1-9H,(H,19,20,21)/b14-8-", "smiles": "Clc1ccc(\\C=C\\2/S\\C(=N\\c3cccc(Cl)c3)\\NC2=O)cc1"}, {"compound_id": 3228790, "pref_name": "4-[(4-CHLORO-2-NITROPHENYL)AZO]-2,4-DIHYDRO-5-METHYL-3H-PYRAZOL-3-ONE", "inchikey": "GXJHLTQHSDRTBV-UHFFFAOYSA-N", "inchi": "InChI=1/C10H8ClN5O3/c1-5-9(10(17)15-12-5)14-13-7-3-2-6(11)4-8(7)16(18)19/h2-4,9H,1H3,(H,15,17)", "smiles": "O=C1NN=C(C)C1N=NC2=CC=C(Cl)C=C2[N+](=O)[O-]"}, {"compound_id": 3435148, "pref_name": "(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALENE-4-CARBOXYLIC ACID BENZYL ESTER", "inchikey": "COKXRBLODMNSCQ-LZYPDUGYSA-N", "inchi": "InChI=1S/C29H27NO8/c1-32-23-9-17(10-24(33-2)28(23)34-3)25-18-11-21-22(37-15-36-21)12-19(18)27-20(14-38-30-27)26(25)29(31)35-13-16-7-5-4-6-8-16/h4-12,20,25-26H,13-15H2,1-3H3/t20-,25+,26-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@H]([C@@H]3CON=C3c4cc5OCOc5cc24)C(=O)OCc6ccccc6"}, {"compound_id": 3230113, "pref_name": "CADMIUM CYANIDE", "inchikey": "NHMJUOSYSOOPDM-UHFFFAOYSA-N", "inchi": "InChI=1/2CN.Cd/c2*1-2;/q2*-1;+2", "smiles": "[Cd+2].[C-]#N.[C-]#N"}, {"compound_id": 3194114, "pref_name": "N-[N-[N-(N-L-TYROSYLGLYCYL)GLYCYL]-L-PHENYLALANYL]-L-LEUCINE", "inchikey": "URLZCHNOLZSCCA-VABKMULXSA-N", "inchi": "InChI=1/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)", "smiles": "O=C(O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)CC=2C=CC=CC2)CC(C)C"}, {"compound_id": 3254800, "pref_name": "DIISOBUTYL ADIPATE", "inchikey": "RDOFJDLLWVCMRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3", "smiles": "CC(C)COC(=O)CCCCC(=O)OCC(C)C"}, {"compound_id": 2123805, "pref_name": "ELTROMBOPAG", "inchikey": "XDXWLKQMMKQXPV-QYQHSDTDSA-N", "inchi": "InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22-", "smiles": "CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\\Nc1cccc(-c2cccc(C(=O)O)c2)c1O"}, {"compound_id": 2318720, "pref_name": "BI-2536", "inchikey": "XQVVPGYIWAGRNI-JOCHJYFZSA-N", "inchi": "InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": 3432084, "pref_name": "N-(3,4-DIMETHOXYBENZYL)BIPHENYL-4-CARBOXAMIDE ", "inchikey": "ZJVKYNGLIPEWKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21NO3/c1-25-20-13-8-16(14-21(20)26-2)15-23-22(24)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,23,24)", "smiles": "COc1ccc(CNC(=O)c2ccc(cc2)c3ccccc3)cc1OC"}, {"compound_id": 3212943, "pref_name": "2(3H)-BENZOTHIAZOLETHIONE, 6-ETHOXY-", "inchikey": "HOASVNMVYBSLSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)", "smiles": "CCOC1=CC=C2N=C(S)SC2=C1"}, {"compound_id": 3434523, "pref_name": "N'-TERT-BUTYL-N'-(2,4-DICHLOROBENZOYL)-2,4-DIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE", "inchikey": "RLESBJMAKGOBRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24Cl2N2O3/c1-12-10-17-13(2)15(8-9-19(17)29-12)20(27)25-26(22(3,4)5)21(28)16-7-6-14(23)11-18(16)24/h6-9,11-12H,10H2,1-5H3,(H,25,27)", "smiles": "CC1Cc2c(C)c(ccc2O1)C(=O)NN(C(=O)c3ccc(Cl)cc3Cl)C(C)(C)C"}, {"compound_id": 3252441, "pref_name": "TIMEGADINE", "inchikey": "SQVNITZYWXMWOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5S/c1-14-13-18(16-9-5-6-10-17(16)22-14)24-19(25-20-21-11-12-26-20)23-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3,(H2,21,22,23,24,25)", "smiles": "Cc1nc2ccccc2c(NC(=NC2CCCCC2)Nc2nccs2)c1"}, {"compound_id": 3196326, "pref_name": "/ 67314-98-1 / 61080-23-7 / SEE ALSO 66241-09-6 GLYCEOLLINS", "inchikey": "YIFYYPKWOQSCRI-AZUAARDMSA-N", "inchi": "InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1", "smiles": "CC1(C)Oc2ccc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3c2C=C1"}, {"compound_id": 3200569, "pref_name": "4-BROMOPHENYLACETIC ACID", "inchikey": "QOWSWEBLNVACCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "OC(=O)Cc1ccc(Br)cc1"}, {"compound_id": 2124432, "pref_name": "LANSOPRAZOLE", "inchikey": "MJIHNNLFOKEZEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)", "smiles": "Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1"}, {"compound_id": 3234888, "pref_name": "(ALPHA,ALPHA,ALPHA,ALPHA',ALPHA',ALPHA'-2H6)P-XYLENE", "inchikey": "URLKBWYHVLBVBO-WFGJKAKNSA-N", "inchi": "InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3/i1D3,2D3", "smiles": "[2H]C([2H])([2H])C1=CC=C(C=C1)C([2H])([2H])[2H]"}, {"compound_id": 3220935, "pref_name": "BENZOIC ACID, 2-AMINO-5-[(4-AMINOPHENYL)METHYL]-, METHYL ESTER", "inchikey": "QEJNFWVQDMOATI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N2O2/c1-19-15(18)13-9-11(4-7-14(13)17)8-10-2-5-12(16)6-3-10/h2-7,9H,8,16-17H2,1H3", "smiles": "COC(=O)c1c(N)ccc(Cc2ccc(N)cc2)c1"}, {"compound_id": 3224738, "pref_name": "OCTYLTRICHLOROSILANE", "inchikey": "RCHUVCPBWWSUMC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17Cl3Si/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3", "smiles": "Cl[Si](Cl)(Cl)CCCCCCCC"}, {"compound_id": 3434709, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-2-OXO-1-PHENYLETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "YPNRWANHWDITLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23FN4O2S/c1-13(2)24-21(28)20(16-8-6-5-7-9-16)27(17-11-10-14(3)18(23)12-17)22(29)19-15(4)30-26-25-19/h5-13,20H,1-4H3,(H,24,28)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccccc3"}, {"compound_id": 3429710, "pref_name": "4'-METHOXYFLAVANONE ", "inchikey": "QIUYUYOXCGBABP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9,16H,10H2,1H3", "smiles": "COc1ccc(cc1)C2CC(=O)c3ccccc3O2"}, {"compound_id": 3195838, "pref_name": "CEFTERAM", "inchikey": "XSPUSVIQHBDITA-KXDGEKGBSA-N", "inchi": "InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9+/t10-,14-/m1/s1", "smiles": "Cc1nnn(n1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/c4csc(n4)N)SC2)C(=O)O"}, {"compound_id": 3241571, "pref_name": "ACETAMIDE, N-[3-[[2-(ACETYLOXY)ETHYL](2-CYANOETHYL)AMINO]PHENYL]-", "inchikey": "LLFYBLBUVUYAQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O3/c1-12(19)17-14-5-3-6-15(11-14)18(8-4-7-16)9-10-21-13(2)20/h3,5-6,11H,4,8-10H2,1-2H3,(H,17,19)", "smiles": "CC(=O)Nc1cccc(c1)N(CCOC(=O)C)CCC#N"}, {"compound_id": 3449004, "pref_name": "1-BENZYL-3-(HYDROXY(P-TOLYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "JZDRKBNVGCSPGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO2/c1-15-9-11-17(12-10-15)19(22)18-8-5-13-21(20(18)23)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19,22H,5,8,13-14H2,1H3", "smiles": "Cc1ccc(cc1)C(O)C2CCCN(Cc3ccccc3)C2=O"}, {"compound_id": 3242489, "pref_name": "[3S-(3A,3AA,4A,9A,9AA,9B\u00df)]-3A,4,5,9,9A,9B-HEXAHYDRO-9-HYDROXY-3,6,9-TRIMETHYL-2-OXOAZULENO[4,5-B]-3H-FURAN-4-YL ACETATE", "inchikey": "SYTRJRUSWMMZLV-UHFFFAOYSA-N", "inchi": "InChI=1/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3", "smiles": "O=C(OC1CC(=C2C=CC(O)(C)C2C3OC(=O)C(C)C13)C)C"}, {"compound_id": 3235021, "pref_name": "6,7-DICHLOROBENZOTHIAZOL-2-AMINE", "inchikey": "YKHFWFMWXBZUHK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4Cl2N2S/c8-3-1-2-4-6(5(3)9)12-7(10)11-4/h1-2H,(H2,10,11)", "smiles": "ClC=1C=CC=2N=C(SC2C1Cl)N"}, {"compound_id": 3442422, "pref_name": "HEX-D-DIBOA", "inchikey": "VIMBDPWQQGWCPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17NO4/c1-2-3-4-9-14(17)19-15-11-7-5-6-8-12(11)18-10-13(15)16/h5-8H,2-4,9-10H2,1H3", "smiles": "CCCCCC(=O)ON1C(=O)COc2ccccc12"}, {"compound_id": 3460560, "pref_name": "4-(4'-BENZYLOXYPHENYL-2'-HYDROXY)-6-(3''-METHYLPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "MVJUXZQGMXIFNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3O2/c1-16-6-5-9-18(12-16)21-14-22(27-24(25)26-21)20-11-10-19(13-23(20)28)29-15-17-7-3-2-4-8-17/h2-14,28H,15H2,1H3,(H2,25,26,27)", "smiles": "Cc1cccc(c1)c2cc(nc(N)n2)c3ccc(OCc4ccccc4)cc3O"}, {"compound_id": 3432415, "pref_name": "1-(3-BROMOPROPYL)INDOLINE-2,3-DIONE", "inchikey": "PEIZUEQKUGACKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10BrNO2/c12-6-3-7-13-9-5-2-1-4-8(9)10(14)11(13)15/h1-2,4-5H,3,6-7H2", "smiles": "BrCCCN1C(=O)C(=O)c2ccccc12"}, {"compound_id": 3440603, "pref_name": "BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-2-ISOPROPYL-6-(4-METHYLPHENYL)-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE", "inchikey": "UDGBQCBTHSNWDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C55H56F2N6O2S2/c1-32(2)62-48(38-15-19-40(56)20-16-38)50-52(58-62)60(42-23-9-34(5)10-24-42)54(66-50)44-30-36(13-27-46(44)64-7)29-37-14-28-47(65-8)45(31-37)55-61(43-25-11-35(6)12-26-43)53-51(67-55)49(63(59-53)33(3)4)39-17-21-41(57)22-18-39/h9-28,30-33,48-51,54-55H,29H2,1-8H3", "smiles": "COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(N=C4N3c5ccc(C)cc5)C(C)C)c6ccc(F)cc6)cc1C7SC8C(N(N=C8N7c9ccc(C)cc9)C(C)C)c%10ccc(F)cc%10"}, {"compound_id": 3193251, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(5-HYDROXY-8-METHOXY-4-OXO-2-PHENYLCHROMEN-7-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "LNOHXHDWGCMVCO-XTLXVGOWSA-N", "inchi": "InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22?/m0/s1", "smiles": "COc1c(cc(c2c(=O)cc(c3ccccc3)oc12)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2125452, "pref_name": "THIOTEPA", "inchikey": "FOCVUCIESVLUNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2", "smiles": "S=P(N1CC1)(N1CC1)N1CC1"}, {"compound_id": 3233977, "pref_name": "4-AMINO-6-TERT-BUTYL-3-THIOXO-3,4-DIHYDRO-1,2,4-TRIAZIN-5(2H)-ONE", "inchikey": "OFKAVNQBCRJBJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N4OS/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)", "smiles": "CC(C)(C)c1n[nH]c(=S)n(N)c1=O"}, {"compound_id": 3456765, "pref_name": "2-HYDROXY-4-PENTADECYLBENZALDEHYDE", "inchikey": "ZZTOKPSOZBFISA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17-21(19-23)22(24)18-20/h16-19,24H,2-15H2,1H3", "smiles": "CCCCCCCCCCCCCCCc1ccc(C=O)c(O)c1"}, {"compound_id": 3459134, "pref_name": "(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(3,4-DIMETHOXYPHENYL)ACRYLOYL)PHENYL)ACETAMIDE", "inchikey": "GMJFRFGKIOJBIQ-NTUHNPAUSA-N", "inchi": "InChI=1S/C26H23N3O4S/c1-32-23-14-8-17(15-24(23)33-2)7-13-22(30)18-9-11-19(12-10-18)27-25(31)16-34-26-28-20-5-3-4-6-21(20)29-26/h3-15H,16H2,1-2H3,(H,27,31)(H,28,29)/b13-7+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1OC"}, {"compound_id": 3261808, "pref_name": "CHEMBL32029", "inchikey": "HFYHBTWTJDAYGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O/c1-15(2)8-7-10-9-14-11-5-4-6-12(16-3)13(10)11/h4-6,9,14H,7-8H2,1-3H3", "smiles": "CN(C)CCC1=CNC2=C1C(=CC=C2)OC"}, {"compound_id": 3210847, "pref_name": "1-(4-CHLORO-O-TOLYL)PIPERAZINE", "inchikey": "MXEFOSLEAQWWDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClN2/c1-9-8-10(12)2-3-11(9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3", "smiles": "Cc1cc(Cl)ccc1N1CCNCC1"}, {"compound_id": 3226338, "pref_name": "BICYCLO[2.2.1]HEPTANE, 2-METHYL-3-METHYLENE-2-(4-METHYL-3-PENTEN-1-YL)-, (1S,2R,4R)-", "inchikey": "PGBNIHXXFQBCPU-ILXRZTDVSA-N", "inchi": "InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1", "smiles": "CC(C)=CCCC1(C)C2CCC(C2)C1=C"}, {"compound_id": 3201523, "pref_name": "EMOPAMIL", "inchikey": "DWAWDSVKAUWFHC-QHCPKHFHSA-N", "inchi": "InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/t23-/m0/s1", "smiles": "CC(C)[C@@](C#N)(CCCN(C)CCc1ccccc1)c1ccccc1"}, {"compound_id": 3256538, "pref_name": "SODIUM HEPTADECYL SULPHATE", "inchikey": "HHURSJAUVYNJBT-UHFFFAOYSA-M", "inchi": "InChI=1/C17H36O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(18,19)20;/h2-17H2,1H3,(H,18,19,20);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])OCCCCCCCCCCCCCCCCC"}, {"compound_id": 3239776, "pref_name": "SODIUM [[4-[(4-AMINO-M-TOLYL)[4-(PHENYLIMINO)CYCLOHEXA-2,5-DIEN-1-YLIDENE]METHYL]PHENYL]AMINO]BENZENESULPHONATE", "inchikey": "AOADSHDCARXSGL-UHFFFAOYSA-M", "inchi": "InChI=1/C32H27N3O3S.Na/c1-22-21-25(15-20-29(22)33)32(23-11-16-27(17-12-23)34-26-7-3-2-4-8-26)24-13-18-28(19-14-24)35-30-9-5-6-10-31(30)39(36,37)38;/h2-21,35H,33H2,1H3,(H,36,37,38);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)c5ccccc5Nc1ccc(cc1)C(c2cc(C)c(N)cc2)=C\\3/C=C\\C(/C=C/3)=N\\c4ccccc4"}, {"compound_id": 3258770, "pref_name": "ISOTELEKIN", "inchikey": "XIUXHZFELXEHSK-WPLOAARJSA-N", "smiles": "C[C@]12CC[C@H](C(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)O"}, {"compound_id": 3217475, "pref_name": "2-TERT-BUTYL-1,4-DIMETHOXYBENZENE", "inchikey": "ALVJDUNBMKMTDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-12(2,3)10-8-9(13-4)6-7-11(10)14-5/h6-8H,1-5H3", "smiles": "COc1ccc(OC)c(c1)C(C)(C)C"}, {"compound_id": 3256759, "pref_name": "2-BROMO-4'-HYDROXYACETOPHENONE", "inchikey": "UHZMXDQVZPWRQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7BrO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,1H3", "smiles": "CC(=O)C1=CC=C(O)C=C1Br"}, {"compound_id": 3230865, "pref_name": "2-(PHENYLMETHYL)-1,3-DIOXOLANE-4-METHANOL", "inchikey": "ZPENOSKWEKGDCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c12-7-10-8-13-11(14-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2", "smiles": "OCC1COC(Cc2ccccc2)O1"}, {"compound_id": 3443628, "pref_name": "4-(6-CHLORO-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-7,7-DIMETHYL-3,4,7,8-TETRAHYDROQUINAZOLINE-2,5(1H,6H)-DIONE", "inchikey": "HWRYQRDTMPONTJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18ClN3O3/c1-19(2)7-13-15(14(24)8-19)16(23-18(26)22-13)11-6-9-5-10(20)3-4-12(9)21-17(11)25/h3-6,16H,7-8H2,1-2H3,(H,21,25)(H2,22,23,26)", "smiles": "CC1(C)CC(=O)C2=C(C1)NC(=O)NC2C3=Cc4cc(Cl)ccc4NC3=O"}, {"compound_id": 3433079, "pref_name": "3-(DODECYLAMINO)-5-METHOXY-2-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "XFHUSHOFGZDLOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35NO3/c1-4-5-6-7-8-9-10-11-12-13-17-25-22-18(2)23(26)19-15-14-16-20(28-3)21(19)24(22)27/h14-16,25H,4-13,17H2,1-3H3", "smiles": "CCCCCCCCCCCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O"}, {"compound_id": 3212212, "pref_name": "2-CHLOROACETAMIDINE MONOHYDROCHLORIDE", "inchikey": "GUPOZVHRTJYZCX-UHFFFAOYSA-N", "inchi": "InChI=1/C2H5ClN2.ClH/c3-1-2(4)5;/h1H2,(H3,4,5);1H", "smiles": "Cl.ClCC(=N)N"}, {"compound_id": 3212916, "pref_name": "3-VINYLPYRIDINE", "inchikey": "DPZYLEIWHTWHCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N/c1-2-7-4-3-5-8-6-7/h2-6H,1H2", "smiles": "C=CC1=CN=CC=C1"}, {"compound_id": 3227305, "pref_name": "BIS(TRIBUTYLTIN) OXIDE", "inchikey": "APQHKWPGGHMYKJ-UHFFFAOYSA-N", "inchi": "InChI=1/6C4H9.O.2Sn/c6*1-3-4-2;;;/h6*1,3-4H2,2H3;;;/rC24H54OSn2/c1-7-13-19-26(20-14-8-2,21-15-9-3)25-27(22-16-10-4,23-17-11-5)24-18-12-6/h7-24H2,1-6H3", "smiles": "O([Sn](CCCC)(CCCC)CCCC)[Sn](CCCC)(CCCC)CCCC"}, {"compound_id": 3201242, "pref_name": "N-(4-CHLOROPHENYL)-6,7-DIHYDROXYNAPHTHALENE-2-SULPHONAMIDE", "inchikey": "BDZFZYIJGYTQJF-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12ClNO4S/c17-12-2-4-13(5-3-12)18-23(21,22)14-6-1-10-8-15(19)16(20)9-11(10)7-14/h1-9,18-20H", "smiles": "O=S(=O)(NC1=CC=C(Cl)C=C1)C2=CC=C3C=C(O)C(O)=CC3=C2"}, {"compound_id": 3436687, "pref_name": "3-(3,4-DIHYDROXYPHENYL)-1-(7-HYDROXY-2,2-DIMETHYL-2H-CHROMEN-6-YL)PROP-2-EN-1-ONE", "inchikey": "DBVYNXDREGTBRL-HWKANZROSA-N", "inchi": "InChI=1S/C20H18O5/c1-20(2)8-7-13-10-14(17(23)11-19(13)25-20)15(21)5-3-12-4-6-16(22)18(24)9-12/h3-11,22-24H,1-2H3/b5-3+", "smiles": "CC1(C)Oc2cc(O)c(cc2C=C1)C(=O)\\C=C\\c3ccc(O)c(O)c3"}, {"compound_id": 3457958, "pref_name": "5-(1,3-DIPHENYL-1H-PYRAZOL-4-YL)-2H-TETRAZOLE", "inchikey": "JTPXTPMDMRUHMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N6/c1-3-7-12(8-4-1)15-14(16-17-20-21-18-16)11-22(19-15)13-9-5-2-6-10-13/h1-11H,(H,17,18,20,21)", "smiles": "c1ccc(cc1)c2nn(cc2c3nn[nH]n3)c4ccccc4"}, {"compound_id": 3261630, "pref_name": "1,3-DIMETHYLBENZENE, BENZYLATED", "inchikey": "RZCMUIOJBYCKPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16/c1-12-8-13(2)10-15(9-12)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3", "smiles": "CC1=CC(CC2=CC=CC=C2)=CC(C)=C1"}, {"compound_id": 3433037, "pref_name": "(E)-3,7-DIMETHYLOCTA-2,6-DIENYL 1,3-DIPHENYL-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "CUSYZGZRDAJYFS-HEHNFIMWSA-N", "inchi": "InChI=1S/C26H28N2O2/c1-20(2)11-10-12-21(3)17-18-30-26(29)25-19-24(22-13-6-4-7-14-22)27-28(25)23-15-8-5-9-16-23/h4-9,11,13-17,19H,10,12,18H2,1-3H3/b21-17+", "smiles": "CC(=CCC\\C(=C\\COC(=O)c1cc(nn1c2ccccc2)c3ccccc3)\\C)C"}, {"compound_id": 3261106, "pref_name": "DAVANONE D", "inchikey": "FJKKZNIYYVEYOL-SNPRPXQTSA-N", "inchi": "InChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-7,12,14H,1,8-10H2,2-5H3/t12-,14+,15+/m1/s1", "smiles": "C[C@@H]([C@@H]1CC[C@@](C)(O1)C=C)C(=O)CC=C(C)C"}, {"compound_id": 3246829, "pref_name": "1-[[3-METHYL-4-[(2-METHYLPHENYL)AZO]PHENYL]AZO]-2-NAPHTHOL", "inchikey": "MADKRIPAQOHGQU-UHFFFAOYSA-N", "inchi": "InChI=1/C24H20N4O/c1-16-7-3-6-10-21(16)26-27-22-13-12-19(15-17(22)2)25-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=CC=C(N=NC=4C=CC=CC4C)C(=C3)C"}, {"compound_id": 3244424, "pref_name": "ETHYNODIOL", "inchikey": "JYILPERKVHXLNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3", "smiles": "CC12CCC3C(CCC4=CC(O)CCC34)C1CCC2(O)C#C"}, {"compound_id": 3435115, "pref_name": "(S)-1-((10-BROMO-2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)-N,N-DIETHYLPIPERIDINE-2-CARBOXAMIDE", "inchikey": "ZTYNNCQHTMEQEA-QHCPKHFHSA-N", "inchi": "InChI=1S/C29H37BrN2O5/c1-7-31(8-2)29(33)23-11-9-10-12-32(23)17-22-20-15-26(36-5)24(34-3)13-18(20)19-14-25(35-4)27(37-6)16-21(19)28(22)30/h13-16,23H,7-12,17H2,1-6H3/t23-/m0/s1", "smiles": "CCN(CC)C(=O)[C@@H]1CCCCN1Cc2c(Br)c3cc(OC)c(OC)cc3c4cc(OC)c(OC)cc24"}, {"compound_id": 3442321, "pref_name": "(E/Z)-METHYL(1S,3S)-3-[2-(4-ETHOXYPHENYL)ETHEN-1-YL]-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "PWHZWLJVVRJCCN-LSDHHAIUSA-N", "inchi": "InChI=1S/C17H22O3/c1-5-20-13-9-6-12(7-10-13)8-11-14-15(16(18)19-4)17(14,2)3/h6-11,14-15H,5H2,1-4H3/t14-,15+/m0/s1", "smiles": "CCOc1ccc(\\C=C\\[C@H]2[C@H](C(=O)OC)C2(C)C)cc1"}, {"compound_id": 3207846, "pref_name": "ACETAMIDE, N-[5-[[2-(ACETYLOXY)ETHYL](PHENYLMETHYL)AMINO]-2-[(2,4-DINITROPHENYL)AZO]-4-METHOXYPHENYL]-", "inchikey": "JNVFJTYCXXHXEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26N6O8/c1-17(33)27-22-14-25(30(11-12-40-18(2)34)16-19-7-5-4-6-8-19)26(39-3)15-23(22)29-28-21-10-9-20(31(35)36)13-24(21)32(37)38/h4-10,13-15H,11-12,16H2,1-3H3,(H,27,33)/b29-28+", "smiles": "COc1c(cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)C)Cc1ccccc1"}, {"compound_id": 3204259, "pref_name": "HENTRICONTAN-1-OL", "inchikey": "ROOBHHSRWJOKSH-UHFFFAOYSA-N", "inchi": "InChI=1/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3", "smiles": "OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2324000, "pref_name": "ONC-206", "inchikey": "ITMGVSSHWMTJRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-29-22(30)19-15-27(13-16-4-2-1-3-5-16)10-8-21(19)28-11-9-26-23(28)29/h1-7,12H,8-11,13-15H2", "smiles": "O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(F)cc1F"}, {"compound_id": 3196824, "pref_name": "CYCLOHEXYLMETHYL 17-\u00df-HYDROXYESTRA-4,9,11-TRIEN-3-ONE CARBONATE", "inchikey": "GQJSFWYQKNQCIK-APFRJGHOSA-N", "inchi": "InChI=1/C26H34O4/c1-26-14-13-21-20-10-8-19(27)15-18(20)7-9-22(21)23(26)11-12-24(26)30-25(28)29-16-17-5-3-2-4-6-17/h13-15,17,22-24H,2-12,16H2,1H3", "smiles": "O=C(OCC1CCCCC1)OC2CCC3C4C(C=CC23C)=C5C(=CC(=O)CC5)CC4"}, {"compound_id": 3231622, "pref_name": "FLAVONE 3P-O-GLUCURONIDE", "inchikey": "DHKTZCRUILGBGI-ZFORQUDYSA-N", "inchi": "InChI=1S/C21H18O9/c22-13-9-15(29-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)28-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1", "smiles": "c1ccc2c(c1)c(=O)cc(c1cccc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)o2"}, {"compound_id": 3208513, "pref_name": "1-BROMOPINACOLONE", "inchikey": "SAIRZMWXVJEBMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11BrO/c1-6(2,3)5(8)4-7/h4H2,1-3H3", "smiles": "CC(C)(C)C(=O)CBr"}, {"compound_id": 3248247, "pref_name": "DIMETHYL 2,3-DIACETYLSUCCINATE", "inchikey": "MFUZXFWVYOMQBM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O6/c1-5(11)7(9(13)15-3)8(6(2)12)10(14)16-4/h7-8H,1-4H3", "smiles": "O=C(OC)C(C(=O)C)C(C(=O)OC)C(=O)C"}, {"compound_id": 3259462, "pref_name": "LOXYLOSTOSIDINE A", "inchikey": "MQQDWHIPODBQOT-BKGYLLBOSA-N", "inchi": "InChI=1S/C18H25NO9S/c1-2-8-9-5-12-19(3-4-29(12)25)16(24)10(9)7-26-17(8)28-18-15(23)14(22)13(21)11(6-20)27-18/h2,7-9,11-15,17-18,20-23H,1,3-6H2/t8-,9+,11-,12+,13-,14+,15-,17+,18+,29+/m1/s1", "smiles": "C=C[C@@H]1[C@@H]2C[C@H]3N(CC[S@@]3=O)C(=O)C2=CO[C@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O"}, {"compound_id": 3450102, "pref_name": "ARALIASAPONIN IV", "inchikey": "OXVYRBXTKPWUPC-ONAHVQKTSA-N", "inchi": "InChI=1S/C53H86O22/c1-48(2)14-16-53(47(67)75-45-40(66)37(63)34(60)27(20-55)70-45)17-15-51(6)23(24(53)18-48)8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-52(30,51)7)72-46-42(74-43-38(64)32(58)25(57)22-68-43)41(35(61)28(21-56)71-46)73-44-39(65)36(62)33(59)26(19-54)69-44/h8,24-46,54-66H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O"}, {"compound_id": 3237213, "pref_name": "1,2-BENZISOTHIAZOL-3(2H)-ONE, SODIUM SALT", "inchikey": "CFMIJCAMTQLSTM-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5NOS.Na/c9-7-5-3-1-2-4-6(5)10-8-7;/h1-4H,(H,8,9);/q;+1", "smiles": "[Na+].O=C1NSc2ccccc12"}, {"compound_id": 3251817, "pref_name": "SULFOLANE", "inchikey": "HXJUTPCZVOIRIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2", "smiles": "O=S1(=O)CCCC1"}, {"compound_id": 3444551, "pref_name": "2-[(2-CHLOROBENZYL)THIO]-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE", "inchikey": "ILQCSWRGIMTUEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN3O3S2/c14-9-4-2-1-3-8(9)7-21-13-16-15-12(22-13)10-5-6-11(20-10)17(18)19/h1-6H,7H2", "smiles": "[O-][N+](=O)c1oc(cc1)c2nnc(SCc3ccccc3Cl)s2"}, {"compound_id": 3429617, "pref_name": "(2R,3R,4S,5R)-2-(6-(4-CHLOROBENZYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "AVHZIEZVLFUQFK-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H18ClN5O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(Cl)cc4)ncnc23"}, {"compound_id": 3233599, "pref_name": "4-ISOPROPYLCATECHOL", "inchikey": "WYVMDJWLFVQZAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2/c1-6(2)7-3-4-8(10)9(11)5-7/h3-6,10-11H,1-2H3", "smiles": "CC(C)c1ccc(O)c(O)c1"}, {"compound_id": 3229746, "pref_name": "S-[3-ACETOXY-1-[1-[[(4-AMINO-2-METHYL-5-PYRIMIDYL)METHYL]FORMAMIDO]ETHYLIDENE]PROPYL] THIOACETATE MONOHYDROCHLORIDE", "inchikey": "ISIPQAHMLLFSFR-GDNBJRDFSA-N", "inchi": "InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10-", "smiles": "[H+].[Cl-].CC(=O)OCCC(SC(C)=O)=C(/C)N(Cc1cnc(C)nc1N)C=O"}, {"compound_id": 3232145, "pref_name": "2,3,5,6-TETRAFLUOROTEREPHTHALIC ACID", "inchikey": "WFNRNCNCXRGUKN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H2F4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)", "smiles": "O=C(O)C1=C(F)C(F)=C(C(=O)O)C(F)=C1F"}, {"compound_id": 3206958, "pref_name": "PREDNIVAL", "inchikey": "BOFKYYWJAOZDPB-FZNHGJLXSA-N", "inchi": "InChI=1S/C26H36O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h9,11,13,18-20,23,27,29H,4-8,10,12,14-15H2,1-3H3/t18-,19-,20-,23-,24+,25-,26+/m0/s1", "smiles": "CCCCC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)CO"}, {"compound_id": 3202427, "pref_name": "2-ETHYL-N-METHYL-N-PHENYLBUTYRAMIDE", "inchikey": "SNZCLMYJDVUZEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO/c1-4-11(5-2)13(15)14(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3", "smiles": "CCC(CC)C(=O)N(C)c1ccccc1"}, {"compound_id": 3202156, "pref_name": ".BETA.-ALANINE, N-[3-(ACETYLAMINO)-4-[(4-NITROPHENYL)AZO]PHENYL]-N-(3-METHOXY-3-OXOPROPYL)-, METHYL ESTER", "inchikey": "BYMNHMLASYXHRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N5O7/c1-15(28)23-20-14-18(26(12-10-21(29)33-2)13-11-22(30)34-3)8-9-19(20)25-24-16-4-6-17(7-5-16)27(31)32/h4-9,14H,10-13H2,1-3H3,(H,23,28)/b25-24+", "smiles": "COC(=O)CCN(CCC(=O)OC)c1cc(NC(=O)C)c(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3243414, "pref_name": "4-(DECAN-4-YL)BENZENESULFONIC ACID", "inchikey": "NANHIUZYPFDGJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O3S/c1-3-5-6-7-9-14(8-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCC)CCCCCC"}, {"compound_id": 3439708, "pref_name": "4-HYDROXY-N-(3-MERCAPTO-5-(NAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZAMIDE", "inchikey": "XDPBOLDHHNGQTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N4O2S/c24-14-10-8-13(9-11-14)18(25)22-23-17(20-21-19(23)26)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,24H,(H,21,26)(H,22,25)", "smiles": "Oc1ccc(cc1)C(=O)Nn2c(S)nnc2c3cccc4ccccc34"}, {"compound_id": 3209673, "pref_name": "BENZALDEHYDE, 3-CHLORO-", "inchikey": "SRWILAKSARHZPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H", "smiles": "Clc1cccc(C=O)c1"}, {"compound_id": 3427675, "pref_name": "4-[2-(3,5-DIMETHOXY-PHENYL)-ETHYL]-PHENOL ", "inchikey": "VLEUZFDZJKSGMX-ARJAWSKDSA-N", "inchi": "InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3-", "smiles": "COc1cc(OC)cc(\\C=C/c2ccc(O)cc2)c1"}, {"compound_id": 3241874, "pref_name": "1,3,5-TRIFLUORO-2-NITROBENZENE", "inchikey": "PWRFDGYYJWQIAB-UHFFFAOYSA-N", "inchi": "InChI=1/C6H2F3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H", "smiles": "O=[N+]([O-])C=1C(F)=CC(F)=CC1F"}, {"compound_id": 3193417, "pref_name": "METHOXYBENZOYL CHLORIDE", "inchikey": "RZNHSEZOLFEFGB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H7ClO2/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3", "smiles": "O=C(Cl)C=1C=CC=CC1OC"}, {"compound_id": 3437035, "pref_name": "7H-3-ETHYL-6-(4-CHLOROPHENYL)-7-PROPOXY-STRIAZOLO[3,4-B][1,3,4]THIADIAZINE", "inchikey": "RSCLPZTZGWPLPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4OS/c1-3-9-21-14-13(10-5-7-11(16)8-6-10)19-20-12(4-2)17-18-15(20)22-14/h5-8,14H,3-4,9H2,1-2H3", "smiles": "CCCOC1Sc2nnc(CC)n2N=C1c3ccc(Cl)cc3"}, {"compound_id": 3460735, "pref_name": "N-[2-(3,4-DIMETHOXYPHENYL)-4-OXOTHIAZOLIDIN-3-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "VGIGPXYGYKNSAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O6S3/c1-29-14-9-8-12(10-15(14)30-2)21-24(17(25)11-31-21)22-19(26)18-13-6-4-5-7-16(13)32-20(18)23-33(3,27)28/h8-10,21,23H,4-7,11H2,1-3H3,(H,22,26)", "smiles": "COc1ccc(cc1OC)C2SCC(=O)N2NC(=O)c3c4CCCCc4sc3NS(=O)(=O)C"}, {"compound_id": 3209009, "pref_name": "12-HYDROXY-NEVIRAPINE", "inchikey": "YCSZLSPYGSAXJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4O2/c21-9-6-10-5-8-18-15-13(10)19-16(22)12-2-1-7-17-14(12)20(15)11-3-4-11/h1-2,5,7-8,11,21H,3-4,6,9H2,(H,19,22)", "smiles": "c1cc2c(nc1)N(C1CC1)c1c(c(ccn1)CCO)N=C2O"}, {"compound_id": 3246793, "pref_name": "METHYL PERFLUORO(3-(1-ETHENYLOXYPROPAN-2-YLOXY)PROPANOATE)", "inchikey": "OVAULROCPRKKJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3F13O4/c1-24-4(23)5(13,14)8(19,20)26-6(15,7(16,17)18)9(21,22)25-3(12)2(10)11/h1H3", "smiles": "COC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F"}, {"compound_id": 3239118, "pref_name": "1,1'-(2-(N-2-HYDROXYETHYL-2-HYDROXYPROPYLAMINO)ETHYLIMINO)DIPROPAN-2-OL", "inchikey": "VUTCGUXQNADIRX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H30N2O4/c1-11(17)8-14(6-7-16)4-5-15(9-12(2)18)10-13(3)19/h11-13,16-19H,4-10H2,1-3H3", "smiles": "OCCN(CCN(CC(O)C)CC(O)C)CC(O)C"}, {"compound_id": 3431136, "pref_name": "5,5'-(4-(TRIFLUOROMETHYL)BENZYLAZANEDIYL)BIS(METHYLENE)DIQUINOLIN-8-OL ", "inchikey": "JZARXLRJMQKPON-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22F3N3O2/c29-28(30,31)21-9-5-18(6-10-21)15-34(16-19-7-11-24(35)26-22(19)3-1-13-32-26)17-20-8-12-25(36)27-23(20)4-2-14-33-27/h1-14,35-36H,15-17H2", "smiles": "Oc1ccc(CN(Cc2ccc(cc2)C(F)(F)F)Cc3ccc(O)c4ncccc34)c5cccnc15"}, {"compound_id": 3251324, "pref_name": "ETHOXYETHYL HYDROXY MERCURY", "inchikey": "GCYQELCVAZBOPH-UHFFFAOYSA-M", "inchi": "InChI=1S/C4H9O.Hg.H2O/c1-3-5-4-2;;/h1,3-4H2,2H3;;1H2/q;+1;/p-1", "smiles": "CCOCC[Hg]O"}, {"compound_id": 3452510, "pref_name": "3-(2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)ACETAMIDO)-4-HYDROXYBENZOIC ACID", "inchikey": "CEPACDWJYFCSQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O4S/c20-13-6-5-9(15(22)23)7-12(13)17-14(21)8-24-16-18-10-3-1-2-4-11(10)19-16/h1-7,20H,8H2,(H,17,21)(H,18,19)(H,22,23)", "smiles": "OC(=O)c1ccc(O)c(NC(=O)CSc2nc3ccccc3[nH]2)c1"}, {"compound_id": 3250684, "pref_name": "6,10-DIOXASPIRO[4.5]DECANE, 8,8-DIMETHYL-", "inchikey": "JOXSTTXXTNBJRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-9(2)7-11-10(12-8-9)5-3-4-6-10/h3-8H2,1-2H3", "smiles": "CC1(C)COC2(CCCC2)OC1"}, {"compound_id": 3241800, "pref_name": "ROGLETIMIDE", "inchikey": "QXKJWHWUDVQATH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2O2/c1-2-12(9-4-7-13-8-5-9)6-3-10(15)14-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)", "smiles": "CCC1(CCC(=O)NC1=O)c2ccncc2"}, {"compound_id": 3247175, "pref_name": "CALCIUM 4-[(4-CHLORO-3-METHYL-2-SULPHONATOPHENYL)AZO]-3-HYDROXY-2-NAPHTHOATE", "inchikey": "PIQFFHBHQFVQLL-UHFFFAOYSA-L", "inchi": "InChI=1/C18H13ClN2O6S.Ca/c1-9-13(19)6-7-14(17(9)28(25,26)27)20-21-15-11-5-3-2-4-10(11)8-12(16(15)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2", "smiles": "[Ca+2].O=C([O-])C1=CC=2C=CC=CC2C(N=NC3=CC=C(Cl)C(=C3S(=O)(=O)[O-])C)=C1O"}, {"compound_id": 3206243, "pref_name": "2,2-BIS[[(1-OXOISOOCTADECYL)OXY]METHYL]-1,3-PROPANEDIYL BIS(ISOOCTADECANOATE)", "inchikey": "LPGFSDGXTDNTCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C77H148O8/c1-69(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-73(78)82-65-77(66-83-74(79)62-54-46-38-30-22-14-10-18-26-34-42-50-58-70(3)4,67-84-75(80)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)68-85-76(81)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8/h69-72H,9-68H2,1-8H3", "smiles": "CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3243862, "pref_name": "N-DECYLACRYLAMIDE", "inchikey": "AWDYCSUWSUENQK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H25NO/c1-3-5-6-7-8-9-10-11-12-14-13(15)4-2/h4H,2-3,5-12H2,1H3,(H,14,15)", "smiles": "O=C(C=C)NCCCCCCCCCC"}, {"compound_id": 3261256, "pref_name": "METHYLSELENIC ACID", "inchikey": "UEQANLFPOFICBH-UHFFFAOYSA-N", "inchi": "InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)", "smiles": "C[Se](O)=O"}, {"compound_id": 3457234, "pref_name": "(S)-PROPYL 2-(3-(2,4-DICHLOROPHENYL)ACRYLAMIDO)PROPANOATE", "inchikey": "XUQAKBXWGIKDSW-STUBTGCMSA-N", "inchi": "InChI=1S/C15H17Cl2NO3/c1-3-8-21-15(20)10(2)18-14(19)7-5-11-4-6-12(16)9-13(11)17/h4-7,9-10H,3,8H2,1-2H3,(H,18,19)/b7-5+/t10-/m0/s1", "smiles": "CCCOC(=O)[C@H](C)NC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3216424, "pref_name": "1,2-DICHLORO-1,1,2,3,3-PENTAFLUOROPROPANE", "inchikey": "GDSQRBLILFKERU-UHFFFAOYSA-N", "inchi": "InChI=1S/C3HCl2F5/c4-2(8,1(6)7)3(5,9)10/h1H", "smiles": "FC(F)C(F)(Cl)C(F)(F)Cl"}, {"compound_id": 3199272, "pref_name": "TRIBROMOISOCYANURIC ACID", "inchikey": "ZKWDCFPLNQTHSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C3Br3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11", "smiles": "BrN1C(=O)N(Br)C(=O)N(Br)C1=O"}, {"compound_id": 3434206, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(ETHYLTHIO)-5-(2,2,2-TRICHLORO-1-(2-CHLOROETHOXY)ETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "RMRVWABAPIZXKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl6F3N4OS/c1-2-32-13-11(7-27)29-30(14(13)28-15(16(21,22)23)31-4-3-18)12-9(19)5-8(6-10(12)20)17(24,25)26/h5-6,15,28H,2-4H2,1H3", "smiles": "CCSc1c(NC(OCCCl)C(Cl)(Cl)Cl)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F"}, {"compound_id": 3445415, "pref_name": "17-OXIMINO-5-ANDROSTEN-3BETA-YL 4-AMINOBENZOATE", "inchikey": "ALJUXFOEKONGMG-PCZBPSRDSA-N", "inchi": "InChI=1S/C26H34N2O3/c1-25-13-11-19(31-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28-30)26(21,2)14-12-22(20)25/h3-7,19-22,30H,8-15,27H2,1-2H3/b28-23+/t19-,20-,21-,22-,25-,26-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC(=O)c5ccc(N)cc5)[C@@H]1CC/C/2=N\\O"}, {"compound_id": 3431806, "pref_name": "CARBOXIN", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)", "smiles": "CC1=C(SCCO1)C(=O)Nc2ccccc2"}, {"compound_id": 3440977, "pref_name": "REL-EXO-(1R,9R,13R)-9,13-DIMETHYL-8-OXA-10,12-DIAZATRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "YVPPUWUWVRMDGI-XTWCZFFVSA-N", "inchi": "InChI=1S/C13H14N4O/c1-8-11-9-5-3-4-6-10(9)18-13(8,2)17-12(16-11)15-7-14/h3-6,8,11H,1-2H3,(H2,15,16,17)/t8-,11-,13-/m1/s1", "smiles": "C[C@@H]1[C@H]2N\\C(=N\\C#N)\\N[C@]1(C)Oc3ccccc23"}, {"compound_id": 3246810, "pref_name": "DISCODERMOLIDE", "inchikey": "AADVCYNFEREWOS-OBRABYBLSA-N", "inchi": "InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1", "smiles": "C[C@@H](CC(C)=C/[C@H](C)[C@@H](O)[C@@H](C)C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](OC(N)=O)[C@@H](C)C=C/C=C"}, {"compound_id": 3219769, "pref_name": "1-NAPHTHALENETHIOL", "inchikey": "SEXOVMIIVBKGGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8S/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H", "smiles": "[S-]c1cccc2ccccc12"}, {"compound_id": 3451395, "pref_name": "3-(4-CHLOROPHENYL)-2-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANAMIDO)-N-P-TOLYLACRYLAMIDE", "inchikey": "LSPRXBIMJXDVNB-LQKURTRISA-N", "inchi": "InChI=1S/C30H27ClN2O3/c1-19-4-13-26(14-5-19)32-30(35)28(16-21-6-11-25(31)12-7-21)33-29(34)20(2)22-8-9-24-18-27(36-3)15-10-23(24)17-22/h4-18,20H,1-3H3,(H,32,35)(H,33,34)/b28-16+", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)N\\C(=C\\c3ccc(Cl)cc3)\\C(=O)Nc4ccc(C)cc4"}, {"compound_id": 3261913, "pref_name": "METHANONE, 1,3-PHENYLENEBIS[PHENYL-", "inchikey": "MJQHDSIEDGPFAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O2/c21-19(15-8-3-1-4-9-15)17-12-7-13-18(14-17)20(22)16-10-5-2-6-11-16/h1-14H", "smiles": "O=C(c1ccccc1)c1cc(ccc1)C(=O)c1ccccc1"}, {"compound_id": 3442876, "pref_name": "7-(2-CHLOROBENZYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "AUVPJOAHPFQROZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClNO3/c17-14-4-2-1-3-11(14)10-21-12-5-6-15-13(9-12)16(19)18-7-8-20-15/h1-6,9H,7-8,10H2,(H,18,19)", "smiles": "Clc1ccccc1COc2ccc3OCCNC(=O)c3c2"}, {"compound_id": 3237335, "pref_name": "PENT-4-EN-2-OL", "inchikey": "ZHZCYWWNFQUZOR-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O/c1-3-4-5(2)6/h3,5-6H,1,4H2,2H3", "smiles": "OC(C)CC=C"}, {"compound_id": 3452014, "pref_name": "(S)-4-(3-(3-HYDROXYPHENYL)-5-(3,4,5-TRIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "DIFHESPXLUWXBE-NRFANRHFSA-N", "inchi": "InChI=1S/C24H25N3O6S/c1-31-22-12-16(13-23(32-2)24(22)33-3)21-14-20(15-5-4-6-18(28)11-15)26-27(21)17-7-9-19(10-8-17)34(25,29)30/h4-13,21,28H,14H2,1-3H3,(H2,25,29,30)/t21-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4cccc(O)c4"}, {"compound_id": 3205827, "pref_name": "BUTYL 3-CHLOROPROPIONATE", "inchikey": "KRZKQEQBZXWCDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13ClO2/c1-2-3-6-10-7(9)4-5-8/h2-6H2,1H3", "smiles": "CCCCOC(=O)CCCl"}, {"compound_id": 3459272, "pref_name": "12-(1-ALLYL-6-METHOXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,3-DIMETHYL-3,4-DIHYDRO-1H-BENZO[B]XANTHENE-1,6,11(2H,12H)-TRIONE", "inchikey": "GGSQURZZMWVSGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H27NO6/c1-5-12-33-22-11-10-18(38-4)13-17(22)14-21(31(33)37)25-26-23(34)15-32(2,3)16-24(26)39-30-27(25)28(35)19-8-6-7-9-20(19)29(30)36/h5-11,13-14,25H,1,12,15-16H2,2-4H3", "smiles": "COc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C4=C(CC(C)(C)CC4=O)OC5=C3C(=O)c6ccccc6C5=O"}, {"compound_id": 3433955, "pref_name": "1-(4-CHLOROPHENYL)-3-METHYL-5-(4-METHOXYLPHENYLSULFONYL)-4-PYRAZOLALDOXIME-(2-CHLOROPYRIDINE-5-YLMETHYL)ETHER", "inchikey": "UGUPZBARABXJHG-CCVNUDIWSA-N", "inchi": "InChI=1S/C24H20Cl2N4O4S/c1-16-22(14-28-34-15-17-3-12-23(26)27-13-17)24(30(29-16)19-6-4-18(25)5-7-19)35(31,32)21-10-8-20(33-2)9-11-21/h3-14H,15H2,1-2H3/b28-14+", "smiles": "COc1ccc(cc1)S(=O)(=O)c2c(\\C=N\\OCc3ccc(Cl)nc3)c(C)nn2c4ccc(Cl)cc4"}, {"compound_id": 3221731, "pref_name": "SULFONMETHANE", "inchikey": "CESKLHVYGRFMFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O4S2/c1-5-12(8,9)7(3,4)13(10,11)6-2/h5-6H2,1-4H3", "smiles": "CCS(=O)(=O)C(C)(C)S(=O)(=O)CC"}, {"compound_id": 3198516, "pref_name": "(TETRAZOL-5-YL)GLYCINE", "inchikey": "UKBRUIZWQZHXFL-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5N5O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,4H2,(H,9,10)(H,5,6,7,8)", "smiles": "NC(C(O)=O)C1=NN=NN1"}, {"compound_id": 3434131, "pref_name": "N-TERT-BUTYL-N'-(4-CHLOROBENZOYL)-3-METHYLBENZOHYDRAZIDE", "inchikey": "JMBCOKCIMDYSCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O2/c1-13-6-5-7-15(12-13)18(24)22(19(2,3)4)21-17(23)14-8-10-16(20)11-9-14/h5-12H,1-4H3,(H,21,23)", "smiles": "Cc1cccc(c1)C(=O)N(NC(=O)c2ccc(Cl)cc2)C(C)(C)C"}, {"compound_id": 3249222, "pref_name": "2,2-BIS[(ALLYLOXY)METHYL]BUTYL ACETATE", "inchikey": "FTSUUEFAMCQXNR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O4/c1-5-8-16-10-14(7-3,11-17-9-6-2)12-18-13(4)15/h5-6H,1-2,7-12H2,3-4H3", "smiles": "O=C(OCC(COCC=C)(COCC=C)CC)C"}, {"compound_id": 3454632, "pref_name": "N-(2-ETHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-3-NITROANILINE", "inchikey": "MJBHECNMMXOFNZ-WUKNDPDISA-N", "inchi": "InChI=1S/C16H14N4O2S/c1-2-19-15(12-7-4-3-5-8-12)18-16(23-19)17-13-9-6-10-14(11-13)20(21)22/h3-11H,2H2,1H3/b17-16+", "smiles": "CCN1S\\C(=N\\c2cccc(c2)[N+](=O)[O-])\\N=C1c3ccccc3"}, {"compound_id": 3449203, "pref_name": "(Z)-2-ETHOXYETHYL 3-(4-((2-CHLOROTHIAZOL-5-YL)METHOXY)-3-METHOXYBENZYLAMINO)-2-CYANOPENT-2-ENOATE", "inchikey": "CEZOVHRYDHDQSP-ZCXUNETKSA-N", "inchi": "InChI=1S/C22H26ClN3O5S/c1-4-18(17(11-24)21(27)30-9-8-29-5-2)25-12-15-6-7-19(20(10-15)28-3)31-14-16-13-26-22(23)32-16/h6-7,10,13,25H,4-5,8-9,12,14H2,1-3H3/b18-17-", "smiles": "CCOCCOC(=O)\\C(=C(\\CC)/NCc1ccc(OCc2cnc(Cl)s2)c(OC)c1)\\C#N"}, {"compound_id": 3454893, "pref_name": "SEC-BUTYL 3-(2,5-DIMETHYLPHENYLCARBAMOYL)-5,6-DIMETHYLPYRAZINE-2-CARBOXYLATE", "inchikey": "IWJWKNWLTDSJQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-7-13(4)26-20(25)18-17(21-14(5)15(6)22-18)19(24)23-16-10-11(2)8-9-12(16)3/h8-10,13H,7H2,1-6H3,(H,23,24)", "smiles": "CCC(C)OC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3450168, "pref_name": "(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,5,8,12-TETRAKIS(ACETYLOXY)-6-(HYDROXYMETHYL)-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "WBPCDFQDJNMSIL-WHTYUZIRSA-N", "inchi": "InChI=1S/C30H38O12/c1-15-13-21(37-16(2)32)24(39-18(4)34)29(14-31)26(41-27(36)20-11-9-8-10-12-20)23(38-17(3)33)22-25(40-19(5)35)30(15,29)42-28(22,6)7/h8-12,15,21-26,31H,13-14H2,1-7H3/t15-,21+,22-,23-,24+,25-,26-,29+,30-/m1/s1", "smiles": "C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(CO)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)C)[C@@H]4[C@@H](OC(=O)C)[C@]12OC4(C)C"}, {"compound_id": 3232170, "pref_name": "OCTAMOXIN AND ITS SALTS", "inchikey": "FODQIVGFADUBKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3", "smiles": "CCCCCCC(C)NN"}, {"compound_id": 3221004, "pref_name": "N-CYCLOHEXYLFORMAMIDE", "inchikey": "SWGXDLRCJNEEGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)", "smiles": "O=CNC1CCCCC1"}, {"compound_id": 3252877, "pref_name": "1-(4-FLUOROPHENYL)CYCLOPENTANECARBONITRILE", "inchikey": "MAGOCEYAQAZRNE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12FN/c13-11-5-3-10(4-6-11)12(9-14)7-1-2-8-12/h3-6H,1-2,7-8H2", "smiles": "N#CC1(C2=CC=C(F)C=C2)CCCC1"}, {"compound_id": 3195649, "pref_name": "BENZALDEHYDE, 4-BUTOXY-", "inchikey": "XHWMNHADTZZHGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7,9H,2-3,8H2,1H3", "smiles": "CCCCOc1ccc(C=O)cc1"}, {"compound_id": 3437271, "pref_name": "3-(5-CHLORO-2-OXOINDOLIN-3-YLIDENDEAMINO)-2-PHENYLTHIAZOLIDIN-4-ONE", "inchikey": "KBAYSSLJHAJLMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClN3O2S/c18-11-6-7-13-12(8-11)15(16(23)19-13)20-21-14(22)9-24-17(21)10-4-2-1-3-5-10/h1-8,17H,9H2,(H,19,20,23)", "smiles": "Clc1ccc2NC(=O)\\C(=N/N3C(SCC3=O)c4ccccc4)\\c2c1"}, {"compound_id": 2126472, "pref_name": "DIHYDREXIDINE", "inchikey": "BGOQGUHWXBGXJW-RHSMWYFYSA-N", "inchi": "InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1", "smiles": "Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2"}, {"compound_id": 3259704, "pref_name": "2-PROPENOIC ACID, BUTYL ESTER, POLYMER WITH CHLOROETHENE", "inchikey": "BSVVEHIYIQCYHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2.C2H3Cl/c1-3-5-6-9-7(8)4-2;1-2-3/h4H,2-3,5-6H2,1H3;2H,1H2", "smiles": "ClC=C.CCCCOC(=O)C=C"}, {"compound_id": 3215442, "pref_name": "INOSINE 2',3',5'-TRIBENZOATE", "inchikey": "HYIROYSRWYWYBO-ZYWWQZICSA-N", "inchi": "InChI=1/C31H24N4O8/c36-27-23-26(32-17-33-27)35(18-34-23)28-25(43-31(39)21-14-8-3-9-15-21)24(42-30(38)20-12-6-2-7-13-20)22(41-28)16-40-29(37)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,28H,16H2,(H,32,33,36)", "smiles": "O=C(OCC1OC(N2C=NC=3C(O)=NC=NC32)C(OC(=O)C=4C=CC=CC4)C1OC(=O)C=5C=CC=CC5)C=6C=CC=CC6"}, {"compound_id": 3433366, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-6-(BUTAN-2-YL)-24'-HYDROXY-21'-(METHOXYIMINO)-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL BENZOATE", "inchikey": "SLUGCMKRQYCJBK-SZBIJTORSA-N", "inchi": "InChI=1S/C49H67NO12/c1-10-28(2)43-31(5)21-22-48(62-43)26-37-24-36(61-48)20-19-30(4)42(59-40-25-39(54-8)44(33(7)57-40)60-46(51)34-16-12-11-13-17-34)29(3)15-14-18-35-27-56-45-41(50-55-9)32(6)23-38(47(52)58-37)49(35,45)53/h11-19,23,28-29,31,33,36-40,42-45,53H,10,20-22,24-27H2,1-9H3/b15-14+,30-19+,35-18+,50-41+/t28?,29-,31-,33-,36+,37-,38-,39-,40-,42-,43+,44-,45+,48+,49+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)c5ccccc5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7\\C(=N\\OC)\\C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3430268, "pref_name": "SID103904306 ", "inchikey": "DBXOMQJZSQLQED-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F4N6O/c21-14-6-3-11(20(22,23)24)9-15(14)28-19(31)27-12-4-1-10(2-5-12)13-7-8-26-18-16(13)17(25)29-30-18/h1-9H,(H2,27,28,31)(H3,25,26,29,30)", "smiles": "Nc1n[nH]c2nccc(c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)c12"}, {"compound_id": 3211193, "pref_name": "MEGESTROL", "inchikey": "VXIMPSPISRVBPZ-NWUMPJBXSA-N", "inchi": "InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1", "smiles": "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 2319929, "pref_name": "TERPIN", "inchikey": "RBNWAMSGVWEHFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3", "smiles": "CC1(O)CCC(C(C)(C)O)CC1"}, {"compound_id": 3215950, "pref_name": "BENZENESULFONIC ACID, 3,3'-[(9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRACENEDIYL)DIIMINO]BIS[2,4,6-TRIETHYL-", "inchikey": "JPIJFOIMQDDHFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H42N2O8S2/c1-7-21-19-23(9-3)37(49(43,44)45)25(11-5)33(21)39-29-17-18-30(32-31(29)35(41)27-15-13-14-16-28(27)36(32)42)40-34-22(8-2)20-24(10-4)38(26(34)12-6)50(46,47)48/h13-20,39-40H,7-12H2,1-6H3,(H,43,44,45)(H,46,47,48)", "smiles": "CCc1cc(CC)c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3c(CC)cc(CC)c(c3CC)S(=O)(=O)O)cc2)c(CC)c1S(=O)(=O)O"}, {"compound_id": 3203044, "pref_name": "CLOFOCTOL", "inchikey": "HQVZOORKDNCGCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(c(c1)Cc2ccc(cc2Cl)Cl)O"}, {"compound_id": 3449550, "pref_name": "4-(3-CHLOROPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "DZYDDNFYURNGQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10ClF2NO/c16-10-4-1-3-9(7-10)13-8-20-15(19-13)14-11(17)5-2-6-12(14)18/h1-7,13H,8H2", "smiles": "Fc1cccc(F)c1C2=NC(CO2)c3cccc(Cl)c3"}, {"compound_id": 3193760, "pref_name": "1,1'-(ETHYLENEDIOXY)BIS(3-CHLOROPROPAN-2-OL)", "inchikey": "MEBAOCKWPXDTDB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16Cl2O4/c9-3-7(11)5-13-1-2-14-6-8(12)4-10/h7-8,11-12H,1-6H2", "smiles": "ClCC(O)COCCOCC(O)CCl"}, {"compound_id": 3429209, "pref_name": "4-(1-METHYLSULFANYL-NAPHTHALEN-2-YLMETHYL)-5-PIPERIDIN-4-YL-ISOXAZOL-3-OL ", "inchikey": "UNAIRJLGNKRPJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O2S/c1-25-19-15(7-6-13-4-2-3-5-16(13)19)12-17-18(24-22-20(17)23)14-8-10-21-11-9-14/h2-7,14,21H,8-12H2,1H3,(H,22,23)", "smiles": "CSc1c(Cc2c(O)noc2C3CCNCC3)ccc4ccccc14"}, {"compound_id": 3439555, "pref_name": "4-(2,4-DICHLOROBENZYLIDENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE", "inchikey": "GNVXXDVXLLRZHG-SRZZPIQSSA-N", "inchi": "InChI=1S/C18H15Cl2N3O/c1-12-17(21-11-13-8-9-14(19)10-16(13)20)18(24)23(22(12)2)15-6-4-3-5-7-15/h3-11H,1-2H3/b21-11+", "smiles": "CN1N(C(=O)C(=C1C)\\N=C\\c2ccc(Cl)cc2Cl)c3ccccc3"}, {"compound_id": 3444145, "pref_name": "1-(3,4-DICHLORO-PHENYL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "UVNDOXPJUPGEAD-SOFGYWHQSA-N", "inchi": "InChI=1S/C24H25Cl2NO4/c1-27-11-9-15(10-12-27)23-22(30-3)14-21(29-2)17(24(23)31-4)6-8-20(28)16-5-7-18(25)19(26)13-16/h5-9,13-14H,10-12H2,1-4H3/b8-6+", "smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\\C=C\\C(=O)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3229945, "pref_name": "DIPHENYLMALEIC ANHYDRIDE", "inchikey": "OUJCFCNZIUTYBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10O3/c17-15-13(11-7-3-1-4-8-11)14(16(18)19-15)12-9-5-2-6-10-12/h1-10H", "smiles": "O=C1OC(=O)C(=C1c1ccccc1)c1ccccc1"}, {"compound_id": 3447178, "pref_name": "N-(2-CHLOROBENZYL)-4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "OTMRWWVDIJUTQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10ClF3N4/c1-7-18-10(12(14,15)16)20-11(19-7)17-6-8-4-2-3-5-9(8)13/h2-5H,6H2,1H3,(H,17,18,19,20)", "smiles": "Cc1nc(NCc2ccccc2Cl)nc(n1)C(F)(F)F"}, {"compound_id": 3237889, "pref_name": "A-PHENYLPYRIDINE-2-ETHANOL", "inchikey": "NPVKVVBMSCQGAS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-9,13,15H,10H2", "smiles": "OC(C=1C=CC=CC1)CC2=NC=CC=C2"}, {"compound_id": 3237606, "pref_name": "1-(DICHLOROPHENYLMETHYL)-4-NITROBENZENE", "inchikey": "QQXNXLXYPCALKG-UHFFFAOYSA-N", "inchi": "InChI=1/C13H9Cl2NO2/c14-13(15,10-4-2-1-3-5-10)11-6-8-12(9-7-11)16(17)18/h1-9H", "smiles": "O=[N+]([O-])C1=CC=C(C=C1)C(Cl)(Cl)C=2C=CC=CC2"}, {"compound_id": 3209657, "pref_name": "(S)-2,3-DIHYDRO-5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-4-BENZOPYRONE", "inchikey": "HMUJXQRRKBLVOO-AWEZNQCLSA-N", "inchi": "InChI=1/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3", "smiles": "O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1"}, {"compound_id": 3230121, "pref_name": "IMIDAZO[4,5-D]IMIDAZOLE-2,5(1H,3H)-DIONE, TETRAHYDRO-1,3,4,6-TETRANITRO-", "inchikey": "HKTUDNFYVIXYSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2N8O10/c13-3-5(9(15)16)1-2(7(3)11(19)20)8(12(21)22)4(14)6(1)10(17)18/h1-2H/t1-,2-", "smiles": "[O-][N+](=O)N1C2C(N(C1=O)[N+](=O)[O-])N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3200480, "pref_name": "1,\u200b2-\u200bPENTANEDIOL", "inchikey": "WCVRQHFDJLLWFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3", "smiles": "CCCC(O)CO"}, {"compound_id": 3455343, "pref_name": "2-CHLORO-N-(2,6-DIMETHYLPHENYL)-N-(1-PHENYLVINYL)ACETAMIDE", "inchikey": "VYULBXAHFSYCRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18ClNO/c1-13-8-7-9-14(2)18(13)20(17(21)12-19)15(3)16-10-5-4-6-11-16/h4-11H,3,12H2,1-2H3", "smiles": "Cc1cccc(C)c1N(C(=O)CCl)C(=C)c2ccccc2"}, {"compound_id": 3251146, "pref_name": "4-AMINO(PHENYLAZO)NAPHTHALENE-1-SULPHONIC ACID", "inchikey": "VMDPQVVCRAVBDL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N3O3S/c17-14-10-15(19-18-11-6-2-1-3-7-11)16(23(20,21)22)13-9-5-4-8-12(13)14/h1-10H,17H2,(H,20,21,22)", "smiles": "O=S(=O)(O)C1=C(N=NC=2C=CC=CC2)C=C(N)C=3C=CC=CC31"}, {"compound_id": 3439009, "pref_name": "4-(3-CHLOROPHENYL)-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE", "inchikey": "QJCZJBWUHOQDAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClNOS/c16-12-5-3-6-13(8-12)17-9-11-4-1-2-7-14(11)18-10-15(17)19/h1-8H,9-10H2", "smiles": "Clc1cccc(c1)N2Cc3ccccc3OCC2=S"}, {"compound_id": 3427895, "pref_name": "1-(2,6-DICHLORO-PHENYL)-5-(2,4-DIFLUORO-PHENYL)-7-(PIPERIDIN-4-YLAMINO)-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "UVYZMIVPCOLQCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22Cl2F2N4O/c26-20-2-1-3-21(27)24(20)33-23-12-16(32-15-6-8-30-9-7-15)11-18(19(23)13-31-25(33)34)17-5-4-14(28)10-22(17)29/h1-5,10-12,15,30,32H,6-9,13H2,(H,31,34)", "smiles": "Fc1ccc(c(F)c1)c2cc(NC3CCNCC3)cc4N(C(=O)NCc24)c5c(Cl)cccc5Cl"}, {"compound_id": 2127066, "pref_name": "ISOQUERCETIN", "inchikey": "OVSQVDMCBVZWGM-QSOFNFLRSA-N", "inchi": "InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1", "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12"}, {"compound_id": 3206000, "pref_name": "TATRIDIN A", "inchikey": "YMNZWKHEJQGPIA-HVCCRNAXSA-N", "inchi": "1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6+,9-7-/t11-,12+,13-,14-/m0/s1", "smiles": "C/C/1=C[C@H]([C@H]2[C@H](/C=C([C@H](CC1)O)/C)OC(=O)C2=C)O"}, {"compound_id": 3454324, "pref_name": "2-CHLORO-N-(2-ETHYLPHENYL)NICOTINAMIDE", "inchikey": "ORHDFPYUDCGMAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O/c1-2-10-6-3-4-8-12(10)17-14(18)11-7-5-9-16-13(11)15/h3-9H,2H2,1H3,(H,17,18)", "smiles": "CCc1ccccc1NC(=O)c2cccnc2Cl"}, {"compound_id": 3240176, "pref_name": "ACETIC ACID, (P-BUTOXYPHENYL)-", "inchikey": "KLJMYYFCWBVKEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)", "smiles": "CCCCOc1ccc(CC(=O)O)cc1"}, {"compound_id": 3437964, "pref_name": "METHYL 3-(2,4-DIMETHOXYPHENYL)-2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)ACRYLATE", "inchikey": "IPGYOTCFDAANOQ-HZHRSRAPSA-N", "inchi": "InChI=1S/C28H25NO7S/c1-33-22-13-8-19(24(16-22)34-2)15-23(27(31)35-3)18-6-11-21(12-7-18)36-20-9-4-17(5-10-20)14-25-26(30)29-28(32)37-25/h4-13,15-16,25H,14H2,1-3H3,(H,29,30,32)/b23-15+", "smiles": "COC(=O)\\C(=C\\c1ccc(OC)cc1OC)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3450656, "pref_name": "2-[(6-CHLOROPYRIDIN-3-YL)METHYLMETHYLAMINO-2-CYANOIMINO]-N,NDIMETHYLACETAMIDE", "inchikey": "HMSZPFJXPIEETJ-LFIBNONCSA-N", "inchi": "InChI=1S/C12H14ClN5O/c1-17(2)12(19)11(16-8-14)18(3)7-9-4-5-10(13)15-6-9/h4-6H,7H2,1-3H3/b16-11+", "smiles": "CN(C)C(=O)\\C(=N/C#N)\\N(C)Cc1ccc(Cl)nc1"}, {"compound_id": 3432256, "pref_name": "CHINOMETHIONAT", "inchikey": "FBQQHUGEACOBDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3", "smiles": "Cc1ccc2nc3SC(=O)Sc3nc2c1"}, {"compound_id": 3239938, "pref_name": "3-(4-CHLOROPHENOXY)PROPIONIC ACID", "inchikey": "OWHJDUCBLVMRBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)", "smiles": "OC(=O)CCOc1ccc(Cl)cc1"}, {"compound_id": 3255806, "pref_name": "HYDROXY(HYDROXYDIMETHYLPHENYL)DIMETHYLBENZENE", "inchikey": "YDAFRMFFWUGAHO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18O2/c1-9-6-8-14(17)15(11(9)3)13-7-5-10(2)12(4)16(13)18/h5-8,17-18H,1-4H3", "smiles": "OC1=CC=C(C(=C1C2=CC=C(C(=C2O)C)C)C)C"}, {"compound_id": 3232575, "pref_name": "2-METHOXY-4-(1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)CYCLOHEXAN-1-OL", "inchikey": "QYJBELHRBOPNBJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H30O2/c1-16(2)12-7-8-17(16,3)13(10-12)11-5-6-14(18)15(9-11)19-4/h11-15,18H,5-10H2,1-4H3", "smiles": "OC1CCC(CC1OC)C2CC3CCC2(C)C3(C)C"}, {"compound_id": 3218918, "pref_name": "3-METHYLBUTYL PALMITATE", "inchikey": "NXBIDOXPIIWDMX-UHFFFAOYSA-N", "inchi": "InChI=1/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h20H,4-19H2,1-3H3", "smiles": "O=C(OCCC(C)C)CCCCCCCCCCCCCCC"}, {"compound_id": 3210278, "pref_name": "3-(METHYLTHIO)BUTYRIC ACID", "inchikey": "QWAKSOMWGWIYQP-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2S/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)", "smiles": "O=C(O)CC(SC)C"}, {"compound_id": 3205268, "pref_name": "(5ALPHA,6ALPHA)-3,6-BIS(ACETOXY)-7,8-DIDEHYDRO-4,5-EPOXYMORPHINAN-17-CARBONITRILE", "inchikey": "WGKXVAROYWUSEW-PVHGPHFFSA-N", "inchi": "InChI=1S/C21H20N2O5/c1-11(24)26-16-5-3-13-9-15-14-4-6-17(27-12(2)25)20-21(14,7-8-23(15)10-22)18(13)19(16)28-20/h3-6,14-15,17,20H,7-9H2,1-2H3/t14-,15-,17+,20-,21+/m1/s1", "smiles": "CC(=O)OC1C=CC2C3Cc4c5c(OC1C25CCN3C#N)c(OC(=O)C)cc4"}, {"compound_id": 3253138, "pref_name": "4-(THIAZOL-2-YLAZO)RESORCINOL", "inchikey": "SHNIKUXMZFPPCS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7N3O2S/c13-6-1-2-7(8(14)5-6)11-12-9-10-3-4-15-9/h1-5,13-14H", "smiles": "OC1=CC=C(N=NC2=NC=CS2)C(O)=C1"}, {"compound_id": 3241664, "pref_name": "2,2,3-TRICHLOROPROPIONAMIDE", "inchikey": "NAXPJDCDIPVXNE-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4Cl3NO/c4-1-3(5,6)2(7)8/h1H2,(H2,7,8)", "smiles": "O=C(N)C(Cl)(Cl)CCl"}, {"compound_id": 3213493, "pref_name": "NAPHTHYL PHENYL KETONE", "inchikey": "CXAYOCVHDCXPAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12O/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-12H", "smiles": "O=C(c1ccccc1)c1cccc2c1cccc2"}, {"compound_id": 3228384, "pref_name": "1-(1,3-DIOXOLAN-2-YL)ACETONE", "inchikey": "FXHIOQYSZLPDAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-5(7)4-6-8-2-3-9-6/h6H,2-4H2,1H3", "smiles": "CC(=O)CC1OCCO1"}, {"compound_id": 3220216, "pref_name": "RHODOJAPONIN VII", "inchikey": "WZGFOLQVPYVJCB-CJHYVOLASA-N", "inchi": "InChI=1S/C24H38O9/c1-11(25)32-15-9-23-10-21(5,29)13(19(23)33-12(2)26)7-8-14(23)22(6,30)17-16(27)18(28)20(3,4)24(15,17)31/h13-19,27-31H,7-10H2,1-6H3/t13-,14+,15-,16-,17+,18+,19-,21-,22-,23+,24-/m1/s1", "smiles": "CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H]([C@@H]4O)O)(C)C)O)(C)O)(C)O"}, {"compound_id": 3435403, "pref_name": "N-TERT-BUTYL-4-METHYL-N'-(3-METHYLBENZOYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "BEERSDQQXBPRMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O2S/c1-10-7-6-8-12(9-10)14(21)18-20(16(3,4)5)15(22)13-11(2)17-19-23-13/h6-9H,1-5H3,(H,18,21)", "smiles": "Cc1cccc(c1)C(=O)NN(C(=O)c2snnc2C)C(C)(C)C"}, {"compound_id": 3458741, "pref_name": "2-{[(1H-BENZIMIDAZOL-2-YL)SULFINYL]METHYL}-5-(4-CHLOROPHENYL)-4-METHOXYTHIENO[2,3-D]PYRIMIDINE", "inchikey": "OZPZWRGIJBBOBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN4O2S2/c1-28-19-18-14(12-6-8-13(22)9-7-12)10-29-20(18)26-17(25-19)11-30(27)21-23-15-4-2-3-5-16(15)24-21/h2-10H,11H2,1H3,(H,23,24)", "smiles": "COc1nc(C[S+]([O-])c2nc3ccccc3[nH]2)nc4scc(c5ccc(Cl)cc5)c14"}, {"compound_id": 3448684, "pref_name": "6-CL-D-DIBOA", "inchikey": "YULGZUDKZCSWDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNO3/c9-5-1-2-7-6(3-5)10(12)8(11)4-13-7/h1-3,12H,4H2", "smiles": "ON1C(=O)COc2ccc(Cl)cc12"}, {"compound_id": 3434616, "pref_name": "2-ALLYLIDENE-1-BUTYL-N'-NITROHYDRAZINECARBOXIMIDAMIDE", "inchikey": "HLLCUZCDZSWUDN-UXBLZVDNSA-N", "inchi": "InChI=1S/C8H15N5O2/c1-3-5-7-12(10-6-4-2)8(9)11-13(14)15/h4,6H,2-3,5,7H2,1H3,(H2,9,11)/b10-6+", "smiles": "CCCCN(\\N=C\\C=C)\\C(=N\\[N+](=O)[O-])\\N"}, {"compound_id": 2125928, "pref_name": "BECATECARIN", "inchikey": "JSKFWUPVIZYJMR-UDOAKELVSA-N", "inchi": "InChI=1S/C33H34Cl2N4O7/c1-4-37(5-2)12-13-38-31(43)22-20-15-8-6-10-17(34)24(15)36-25(20)27-21(23(22)32(38)44)16-9-7-11-18(35)26(16)39(27)33-29(42)28(41)30(45-3)19(14-40)46-33/h6-11,19,28-30,33,36,40-42H,4-5,12-14H2,1-3H3/t19-,28-,29-,30-,33-/m1/s1", "smiles": "CCN(CC)CCN1C(=O)c2c(c3c4cccc(Cl)c4n([C@@H]4O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]4O)c3c3[nH]c4c(Cl)cccc4c23)C1=O"}, {"compound_id": 3254242, "pref_name": "ANILINE, 2,5-DIMETHYL-4-NITRO-", "inchikey": "PJAGNJQUIUEGKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-5-4-8(10(11)12)6(2)3-7(5)9/h3-4H,9H2,1-2H3", "smiles": "Cc1cc(N)c(C)cc1[N+](=O)[O-]"}, {"compound_id": 3209920, "pref_name": "11-HYDROXYPROGESTERONE 11-GLUCURONIDE", "inchikey": "WVTMNZAPPOMZST-UCMXSJKRSA-N", "inchi": "InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15?,16-,17?,18?,19?,20+,21+,22-,23+,25-,26+,27-/m1/s1", "smiles": "CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(C[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3198584, "pref_name": "1,1'-[(DIFLUOROMETHYLENE)BIS(OXY)]BIS[1,2,2-TRIFLUOROETHYLENE]", "inchikey": "GLHFHOMOSBNTAR-UHFFFAOYSA-N", "inchi": "InChI=1/C5F8O2/c6-1(7)3(10)14-5(12,13)15-4(11)2(8)9", "smiles": "FC(F)=C(F)OC(F)(F)OC(F)=C(F)F"}, {"compound_id": 3193489, "pref_name": "BUTYL 3-THIENYLACETATE", "inchikey": "NMZFYSUKQWEIBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2S/c1-2-3-5-12-10(11)7-9-4-6-13-8-9/h4,6,8H,2-3,5,7H2,1H3", "smiles": "CCCCOC(=O)Cc1cscc1"}, {"compound_id": 3247928, "pref_name": "N-BUTYLDIETHANOLAMINE", "inchikey": "GVNHOISKXMSMPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3", "smiles": "CCCCN(CCO)CCO"}, {"compound_id": 3223576, "pref_name": "[2-(ETHYLPHENYLAMINO)ETHYL][2-HYDROXYPROPYL]DIMETHYLAMMONIUM HYDROGEN SULPHATE", "inchikey": "GSRKEWHSCQLSOV-UHFFFAOYSA-L", "inchi": "InChI=1/C15H27N2O.H2O4S/c1-5-16(15-9-7-6-8-10-15)11-12-17(3,4)13-14(2)18;1-5(2,3)4/h6-10,14,18H,5,11-13H2,1-4H3;(H2,1,2,3,4)/q+1;/p-2", "smiles": "O=S(=O)([O-])[O-].OC(C)C[N+](C)(C)CCN(C=1C=CC=CC1)CC"}, {"compound_id": 3196129, "pref_name": "OCT-7-ENAL", "inchikey": "LIINGNMKNRSOGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h2,8H,1,3-7H2", "smiles": "C=CCCCCCC=O"}, {"compound_id": 3205027, "pref_name": "PHOSPHONIC ACID, DECYL-", "inchikey": "DZQISOJKASMITI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23O3P/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H2,11,12,13)", "smiles": "CCCCCCCCCCP(=O)(O)O"}, {"compound_id": 3211866, "pref_name": "2-PHENYLPROPAN-2-YL 3,3-DIMETHYLPENTANEPEROXOATE", "inchikey": "DGOPBCVBPJUNOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O3/c1-6-15(2,3)12-14(17)18-19-16(4,5)13-10-8-7-9-11-13/h7-11H,6,12H2,1-5H3", "smiles": "CCC(C)(C)CC(=O)OOC(C)(C)c1ccccc1"}, {"compound_id": 3225024, "pref_name": "3,7-BIS(ACETYLOXY)-4,14,16,20-TETRAHYDROXY-4,9-EPOXYCEVAN-15-YL 2-METHYLBUTANOATE (NEOGERMITRINE)", "inchikey": "ZRZLKBPAQMKVJY-XVLBHNOVSA-N", "inchi": "InChI=1S/C36H55NO11/c1-8-18(3)31(41)47-30-28(40)27-21(16-37-15-17(2)9-10-25(37)33(27,7)42)22-14-34-29(35(22,30)43)23(45-19(4)38)13-24-32(34,6)12-11-26(46-20(5)39)36(24,44)48-34/h17-18,21-30,40,42-44H,8-16H2,1-7H3/t17-,18+,21-,22-,23+,24?,25-,26-,27+,28+,29+,30-,32-,33+,34?,35?,36-/m0/s1", "smiles": "CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C)O)C)OC(=O)C)O)O"}, {"compound_id": 3434851, "pref_name": "2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-4-(2,4-DICHLOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)BUT-3-EN-2-OL", "inchikey": "WZFNTDRWDZGZCB-MDZDMXLPSA-N", "inchi": "InChI=1S/C24H17Cl4N3O2/c25-17-3-5-19(6-4-17)33-20-7-8-21(23(28)12-20)24(32,13-31-15-29-14-30-31)10-9-16-1-2-18(26)11-22(16)27/h1-12,14-15,32H,13H2/b10-9+", "smiles": "OC(Cn1cncn1)(\\C=C\\c2ccc(Cl)cc2Cl)c3ccc(Oc4ccc(Cl)cc4)cc3Cl"}, {"compound_id": 3440854, "pref_name": "AC-HRKKWFW-NH2", "inchikey": "SSKFBXFYDPCYDZ-BHBHXYCSSA-N", "inchi": "InChI=1S/C57H77N17O8/c1-34(75)68-49(29-38-32-63-33-67-38)56(82)71-45(22-13-25-64-57(61)62)52(78)69-43(20-9-11-23-58)51(77)70-44(21-10-12-24-59)53(79)74-48(28-37-31-66-42-19-8-6-17-40(37)42)55(81)73-47(26-35-14-3-2-4-15-35)54(80)72-46(50(60)76)27-36-30-65-41-18-7-5-16-39(36)41/h2-8,14-19,30-33,43-49,65-66H,9-13,20-29,58-59H2,1H3,(H2,60,76)(H,63,67)(H,68,75)(H,69,78)(H,70,77)(H,71,82)(H,72,80)(H,73,81)(H,74,79)(H4,61,62,64)/t43-,44-,45-,46-,47-,48-,49-/m0/s1", "smiles": "CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N"}, {"compound_id": 3211204, "pref_name": "6-PRENYLNARINGENIN", "inchikey": "YHWNASRGLKJRJJ-KRWDZBQOSA-N", "inchi": "InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1", "smiles": "CC(C)=CCc1c(O)cc2O[C@@H](CC(=O)c2c1O)c3ccc(O)cc3"}, {"compound_id": 3240269, "pref_name": "3-HEPTANONE", "inchikey": "NGAZZOYFWWSOGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3", "smiles": "CCCCC(=O)CC"}, {"compound_id": 3449499, "pref_name": "(S)-1-(2-IODOPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "XLJUHMBECDECGX-NSHDSACASA-N", "inchi": "InChI=1S/C15H15IN2O/c1-11(12-7-3-2-4-8-12)17-15(19)18-14-10-6-5-9-13(14)16/h2-11H,1H3,(H2,17,18,19)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccccc1I)c2ccccc2"}, {"compound_id": 3233056, "pref_name": "MILBEMYCIN OXIME", "inchikey": "YCAZFHUABUMOIM-JUBNYKKYSA-N", "inchi": "InChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28-/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1", "smiles": "CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C"}, {"compound_id": 3229119, "pref_name": "((PERFLUORODECYL)METHYL)OXIRANE", "inchikey": "KVLHRMQNRDJRKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H5F21O/c14-4(15,1-3-2-35-3)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3H,1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1"}, {"compound_id": 3460992, "pref_name": "KHAYASIN", "inchikey": "OVTKCGJIOHGDAN-HMQLAQMASA-N", "inchi": "InChI=1S/C32H42O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h10,12,16-17,20-21,23,27-28H,8-9,11,13-15H2,1-7H3/t17?,20-,21?,23+,27+,28?,31-,32-/m1/s1", "smiles": "CCC(C)C(=O)OC1[C@@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CCC3[C@](C)([C@@H](CC(=O)OC)C1(C)C)C2=O"}, {"compound_id": 3217535, "pref_name": "METHYL UNDECANOATE", "inchikey": "XPQPWPZFBULGKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3", "smiles": "CCCCCCCCCCC(=O)OC"}, {"compound_id": 2125705, "pref_name": "AFATINIB", "inchikey": "ULXXDDBFHOBEHA-CWDCEQMOSA-N", "inchi": "InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1", "smiles": "CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1"}, {"compound_id": 3436836, "pref_name": "N-HYDROXY-9-(2-METHOXYPHENYL)-9-OXONONANAMIDE", "inchikey": "IJYOZSUODAOAHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO4/c1-21-15-11-8-7-9-13(15)14(18)10-5-3-2-4-6-12-16(19)17-20/h7-9,11,20H,2-6,10,12H2,1H3,(H,17,19)", "smiles": "COc1ccccc1C(=O)CCCCCCCC(=O)NO"}, {"compound_id": 3222818, "pref_name": "[GLY1,D-ASP3]MC-LR", "inchikey": "UHGAEMBYJRDQQV-JQHMHAMLSA-N", "inchi": "InChI=1S/C47H70N10O12/c1-26(2)21-35-44(64)56-36(46(67)68)24-38(58)52-33(15-12-20-50-47(48)49)43(63)54-32(17-16-27(3)22-28(4)37(69-8)23-31-13-10-9-11-14-31)29(5)41(61)55-34(45(65)66)18-19-40(60)57(7)30(6)42(62)51-25-39(59)53-35/h9-11,13-14,16-17,22,26,28-29,32-37H,6,12,15,18-21,23-25H2,1-5,7-8H3,(H,51,62)(H,52,58)(H,53,59)(H,54,63)(H,55,61)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,27-22+/t28-,29-,32-,33-,34+,35-,36+,37-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3244334, "pref_name": "FLUFOSAL", "inchikey": "XOJUWOHYUFBSKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6F3O6P/c9-8(10,11)4-1-2-5(7(12)13)6(3-4)17-18(14,15)16/h1-3H,(H,12,13)(H2,14,15,16)", "smiles": "OC(=O)c1ccc(cc1O[P](O)(O)=O)C(F)(F)F"}, {"compound_id": 3243953, "pref_name": "1-METHYLURIC ACID", "inchikey": "QFDRTQONISXGJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)", "smiles": "CN1C(=O)C2=C(NC(=O)N2)NC1=O"}, {"compound_id": 2321447, "pref_name": "STANOLONE", "inchikey": "NVKAWKQGWWIWPM-ABEVXSGRSA-N", "inchi": "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1", "smiles": "C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12"}, {"compound_id": 3255920, "pref_name": "BIPRANOL", "inchikey": "DBHPVKNFKBKJCE-UHFFFAOYSA-N", "inchi": 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"O=C(OCCCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3217360, "pref_name": "EFROTOMYCIN", "inchikey": "UKJUBQQKUQHKQI-OUYMVFBDSA-N", "inchi": "InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,64-68,70-71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+", "smiles": "CCC(C(=O)NCC=CC=C(/C)C(OC)C(C)C1OC(C=CC=CC=C(/C)C(=O)c2c(O)n(C)ccc2=O)C(O)C1O)C1(O)OC(C=CC=CC)C(C)(C)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1O"}, {"compound_id": 3444271, "pref_name": "4-AMINOBUTANAL", "inchikey": "DZQLQEYLEYWJIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2", "smiles": "NCCCC=O"}, {"compound_id": 3455504, "pref_name": "NAPHTHALEN-1-YL[4-(TRIFLUOROMETHYL)PYRIDIN-3-YL]METHYL IMIDAZOL-1-YLCARBOXYLATE", "inchikey": "XRASZTOQYUIVKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14F3N3O2/c22-21(23,24)18-8-9-25-12-17(18)19(29-20(28)27-11-10-26-13-27)16-7-3-5-14-4-1-2-6-15(14)16/h1-13,19H", "smiles": "FC(F)(F)c1ccncc1C(OC(=O)n2ccnc2)c3cccc4ccccc34"}, {"compound_id": 3451827, "pref_name": "2-(2-CHLORO-QUINOLINE-3-YL)-3-(4-NITRO-PHENYL)-THIAZOLIDIN-4-ONE", "inchikey": "FHNGILCCXWPXTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClN3O3S/c19-17-14(9-11-3-1-2-4-15(11)20-17)18-21(16(23)10-26-18)12-5-7-13(8-6-12)22(24)25/h1-9,18H,10H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N2C(SCC2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3253386, "pref_name": "1,3-DIETHYLBARBITURIC ACID", "inchikey": "XUCMDLYIYOXEBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O3/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3", "smiles": "CCN1C(=O)CC(=O)N(CC)C1=O"}, {"compound_id": 3248200, "pref_name": "C8 ALCOHOL, PREDOMINATELY LINEAR, 19 EO", "inchikey": "FSPOYRWGMLJGKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H94O20/c1-2-3-4-5-6-7-9-48-11-13-50-15-17-52-19-21-54-23-25-56-27-29-58-31-33-60-35-37-62-39-41-64-43-45-66-46-44-65-42-40-63-38-36-61-34-32-59-30-28-57-26-24-55-22-20-53-18-16-51-14-12-49-10-8-47/h47H,2-46H2,1H3", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3438704, "pref_name": "7-(HEXYLOXY)-4,5-DIHYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBOXYLIC ACID", "inchikey": "SLQJVKHJSLCMQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O7/c1-2-3-4-5-6-28-12-9-14-18(16(23)10-12)20(25)17-13(19(14)24)7-11(21(26)27)8-15(17)22/h7-10,22-23H,2-6H2,1H3,(H,26,27)", "smiles": "CCCCCCOc1cc(O)c2C(=O)c3c(O)cc(cc3C(=O)c2c1)C(=O)O"}, {"compound_id": 3230500, "pref_name": "2-METHOXY-6-SULPHO-4-[[7-SULPHO-4-[(3-SULPHOPHENYL)AZO]-1-NAPHTHYL]AZO]NAPHTHALENE-1-DIAZONIUM CHLORIDE", "inchikey": "RNFMBNGASKRRRL-UHFFFAOYSA-N", "inchi": "InChI=1/C27H18N6O10S3.ClH/c1-43-26-14-25(22-13-18(46(40,41)42)6-8-20(22)27(26)29-28)33-32-24-10-9-23(19-7-5-17(12-21(19)24)45(37,38)39)31-30-15-3-2-4-16(11-15)44(34,35)36;/h2-14H,1H3,(H2-,34,35,36,37,38,39,40,41,42);1H", "smiles": "[Cl-].N#[N+]C=1C(OC)=CC(N=NC2=CC=C(N=NC3=CC=CC(=C3)S(=O)(=O)O)C=4C=CC(=CC24)S(=O)(=O)O)=C5C=C(C=CC15)S(=O)(=O)O"}, {"compound_id": 3458192, "pref_name": "N-[(4-METHOXYPHENYL)ACETYL]PHENYLALANYL-4-(1,1-DIOXIDO-4-OXO-1,2,5-THIADIAZOLIDIN-2-YL)-N-PENTYLPHENYLALANINAMIDE", "inchikey": "IQAOIVQNYPQVMM-KYJUHHDHSA-N", "inchi": "InChI=1S/C34H41N5O7S/c1-3-4-8-19-35-33(42)29(21-25-11-15-27(16-12-25)39-23-32(41)38-47(39,44)45)37-34(43)30(20-24-9-6-5-7-10-24)36-31(40)22-26-13-17-28(46-2)18-14-26/h5-7,9-18,29-30H,3-4,8,19-23H2,1-2H3,(H,35,42)(H,36,40)(H,37,43)(H,38,41)/t29-,30-/m0/s1", "smiles": "CCCCCNC(=O)[C@H](Cc1ccc(cc1)N2CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccc(OC)cc4"}, {"compound_id": 3206046, "pref_name": "AMINOMALONIC ACID", "inchikey": "JINBYESILADKFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)", "smiles": "NC(C(=O)O)C(=O)O"}, {"compound_id": 2125299, "pref_name": "STAVUDINE", "inchikey": "XNKLLVCARDGLGL-JGVFFNPUSA-N", "inchi": "InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1", "smiles": "Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O"}, {"compound_id": 3223390, "pref_name": "DIBUTYL SULFIDE", "inchikey": "HTIRHQRTDBPHNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3", "smiles": "CCCCSCCCC"}, {"compound_id": 3258317, "pref_name": "CARBON DISULPHIDE - 1 1-METHYL-ENEBISPIPERDINE COPOLYMER", "inchikey": "DURYNXRIGZVXBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22N2.CS2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2-1-3/h1-11H2;", "smiles": "S=C=S.C(N1CCCCC1)N1CCCCC1"}, {"compound_id": 3198136, "pref_name": "3-CYANO-4,6-DIMETHYL-2-HYDROXYPYRIDINE", "inchikey": "OCYMJCILWYHKAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)", "smiles": "Cc1cc(C)c(C#N)c(=O)[nH]1"}, {"compound_id": 3200147, "pref_name": "STROPHANTHIDIN-DTL", "inchikey": "DPKLBEWKXLCUQW-QSPNVOCOSA-N", "smiles": "C[C@H]1C([C@H]([C@@H](C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)OC)O"}, {"compound_id": 2123194, "pref_name": "BETHANIDINE SULFATE", "inchikey": "YTIJUXVIZLYQTB-UHFFFAOYSA-N", "inchi": "InChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)", "smiles": "C/N=C(\\NC)NCc1ccccc1.C/N=C(\\NC)NCc1ccccc1.O=S(=O)(O)O"}, {"compound_id": 3244270, "pref_name": "BIS(TRIETHOXYSILYLPROPYL)AMINE", "inchikey": "OUESQCNQPJGGHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H43NO6Si2/c1-9-17(26(20-11-3,21-12-4)22-13-5)19-18(10-2)27(23-14-6,24-15-7)25-16-8/h17-19H,9-16H2,1-8H3", "smiles": "O(CC)[Si](OCC)(OCC)C(NC(CC)[Si](OCC)(OCC)OCC)CC"}, {"compound_id": 3254572, "pref_name": "PENTADECAFLUORO-2-IODOHEPTANE", "inchikey": "OPYCVFHSYCUOGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7F15I/c8-1(9,2(10,11)4(14,15)6(17,18)19)3(12,13)5(16,23)7(20,21)22", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(I)C(F)(F)F"}, {"compound_id": 3217865, "pref_name": "3-[[[4-[(HEPTADECAFLUORONONENYL)OXY]PHENYL]SULFONYL]AMINO]-N,N,N-TRIMETHYL-1-PROPANAMINIUM, IODIDE", "inchikey": "QTARAUXTILIVID-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H20F17N2O3S/c1-40(2,3)10-4-9-39-44(41,42)12-7-5-11(6-8-12)43-14(23)13(22)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h5-8,39H,4,9-10H2,1-3H3/q+1/b14-13+", "smiles": "[I-].C[N+](C)(C)CCCNS(=O)(=O)C1=CC=C(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1"}, {"compound_id": 3427486, "pref_name": "1-(4-CYANOPHENYL)-3-(2-(2,6-DICHLOROPHENYL)-1-(DIMETHYLAMINO)ETHYL)THIOUREA ", "inchikey": "NITGJTRQVFGFRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18Cl2N4S/c1-24(2)17(10-14-15(19)4-3-5-16(14)20)23-18(25)22-13-8-6-12(11-21)7-9-13/h3-9,17H,10H2,1-2H3,(H2,22,23,25)", "smiles": "CN(C)C(Cc1c(Cl)cccc1Cl)\\N=C(/S)\\Nc2ccc(cc2)C#N"}, {"compound_id": 3210089, "pref_name": "BENZENEACETIC ACID, 4-HYDROXY-.ALPHA.-(4-HYDROXYPHENYL)-, BUTYL ESTER", "inchikey": "RFAHZZDUNWEBLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O4/c1-2-3-12-22-18(21)17(13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-11,17,19-20H,2-3,12H2,1H3", "smiles": "CCCCOC(=O)C(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3202854, "pref_name": "N-(4-CHLOROPHENYL)PYRIDINE-2-METHYLAMINE", "inchikey": "OVDDVEHYLXWBCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClN2/c13-10-4-6-11(7-5-10)15-9-12-3-1-2-8-14-12/h1-8,15H,9H2", "smiles": "Clc1ccc(NCc2ccccn2)cc1"}, {"compound_id": 3439212, "pref_name": "2-(3,4-DIMETHOXY-PHENYL)-3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-THIAZOLIDIN-4-ONE", "inchikey": "KRSNOEWMKXUCOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H30N6O6S/c1-18-14-28(40)44-25-16-22(11-12-23(18)25)43-32-35-30(34-31(36-32)37(2)3)33-20-7-9-21(10-8-20)38-27(39)17-45-29(38)19-6-13-24(41-4)26(15-19)42-5/h6-16,29H,17H2,1-5H3,(H,33,34,35,36)", "smiles": "COc1ccc(cc1OC)C2SCC(=O)N2c3ccc(Nc4nc(Oc5ccc6C(=CC(=O)Oc6c5)C)nc(n4)N(C)C)cc3"}, {"compound_id": 3456663, "pref_name": "3-(4-TERT-BUTYL-2-METHYLPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "MTWFCFMADXNPDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17F3OS/c1-9-7-10(13(2,3)4)5-6-11(9)19-8-12(18)14(15,16)17/h5-7H,8H2,1-4H3", "smiles": "Cc1cc(ccc1SCC(=O)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3238553, "pref_name": "POTASSIUM 6-(3-(PERFLUOROHEXYL)SULFONYLOXYPHENYLAMINOCARBONYL)PERCHLOROBENZOATE", "inchikey": "IOTKRYWDXPLNIV-UHFFFAOYSA-M", "inchi": "InChI=1/C20H6Cl4F13NO6S.K/c21-9-7(8(14(40)41)10(22)12(24)11(9)23)13(39)38-5-2-1-3-6(4-5)44-45(42,43)20(36,37)18(31,32)16(27,28)15(25,26)17(29,30)19(33,34)35;/h1-4H,(H,38,39)(H,40,41);/q;+1/p-1", "smiles": "[K+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc2cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2"}, {"compound_id": 3232799, "pref_name": "ETHYL (2-METHOXYPHENOXY)ACETATE", "inchikey": "BZCGGCRVJFWCIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-3-14-11(12)8-15-10-7-5-4-6-9(10)13-2/h4-7H,3,8H2,1-2H3", "smiles": "CCOC(=O)COc1c(OC)cccc1"}, {"compound_id": 3259932, "pref_name": "(\u00b1)-2-CYANO-2-PHENYLBUTYRIC ACID", "inchikey": "YJYUGDDGQDEDIY-UHFFFAOYSA-N", "inchi": "InChI=1/C11H11NO2/c1-2-11(8-12,10(13)14)9-6-4-3-5-7-9/h3-7H,2H2,1H3,(H,13,14)", "smiles": "N#CC(C(=O)O)(C=1C=CC=CC1)CC"}, {"compound_id": 3227540, "pref_name": "PROPANENITRILE, 3,3'-(METHYLIMINO)BIS-", "inchikey": "NPMCIHCQSNHBDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3/c1-10(6-2-4-8)7-3-5-9/h2-3,6-7H2,1H3", "smiles": "CN(CCC#N)CCC#N"}, {"compound_id": 3203542, "pref_name": "N-(2-BUTOXYETHYL)-4-[(2-CHLORO-4-NITROPHENYL)AZO]-N-ETHYLANILINE", "inchikey": "AYIHOZYLPZMNPR-UHFFFAOYSA-N", "inchi": "InChI=1/C20H25ClN4O3/c1-3-5-13-28-14-12-24(4-2)17-8-6-16(7-9-17)22-23-20-11-10-18(25(26)27)15-19(20)21/h6-11,15H,3-5,12-14H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CCOCCCC)C(Cl)=C1"}, {"compound_id": 3199694, "pref_name": "3-ALLYL-5-[(1-ETHYL-1,4-DIHYDRO-4-METHYL-5H-TETRAZOL-5-YLIDENE)ETHYLIDENE]-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "VPLHQQNVZUTKLL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H15N5OS2/c1-4-8-16-11(18)9(20-12(16)19)6-7-10-15(3)13-14-17(10)5-2/h4,6-7H,1,5,8H2,2-3H3", "smiles": "O=C1C(SC(=S)N1CC=C)=CC=C2N(N=NN2CC)C"}, {"compound_id": 3203234, "pref_name": "17-METHYL-5A-ANDROSTANE-3\u00df,17\u00df-DIOL", "inchikey": "QGKQXZFZOIQFBI-UYEYMFBJSA-N", "inchi": "InChI=1/C20H34O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13-17,21-22H,4-12H2,1-3H3", "smiles": "C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3257370, "pref_name": "BENZENESULFONAMIDE, N-(4-CHLOROPHENYL)-4-METHYL-", "inchikey": "DOPAQNXFOIXWPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12ClNO2S/c1-10-2-8-13(9-3-10)18(16,17)15-12-6-4-11(14)5-7-12/h2-9,15H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3214117, "pref_name": "CAMPHOR-10-SULFONYL CHLORIDE", "inchikey": "BGABKEVTHIJBIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15ClO3S/c1-9(2)7-3-4-10(9,8(12)5-7)6-15(11,13)14/h7H,3-6H2,1-2H3/t7-,10-/m0/s1", "smiles": "CC1(C2CCC1(C(=O)C2)CS(=O)(=O)Cl)C"}, {"compound_id": 3221664, "pref_name": "3-AMINOHEXAHYDRO-2H-AZEPIN-2-ONE", "inchikey": "BOWUOGIPSRVRSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)", "smiles": "O=C1NCCCCC1N"}, {"compound_id": 3436790, "pref_name": "(7-(4-NITROBENZYLIDENE)-3-(4-NITROPHENYL)-3,3A,4,5,6,7-HEXAHYDRO-2H-INDAZOL-2-YL)(PHENYL)METHANONE", "inchikey": "XBOBHRFVHCOBMV-HEHNFIMWSA-N", "inchi": "InChI=1S/C27H22N4O5/c32-27(20-5-2-1-3-6-20)29-26(19-11-15-23(16-12-19)31(35)36)24-8-4-7-21(25(24)28-29)17-18-9-13-22(14-10-18)30(33)34/h1-3,5-6,9-17,24,26H,4,7-8H2/b21-17+", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\2/CCCC3C(N(N=C23)C(=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-])cc1"}, {"compound_id": 3247440, "pref_name": "SODIUM CAPRYLYL PG-SULFONATE", "inchikey": "CEKLFGQGDZREAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O5S/c1-2-3-4-5-6-7-8-16-9-11(12)10-17(13,14)15/h11-12H,2-10H2,1H3,(H,13,14,15)", "smiles": "[Na+].CCCCCCCCOCC(O)C[S]([O-])(=O)=O"}, {"compound_id": 3433604, "pref_name": "(+/-)-TRANS-9-BROMO-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE", "inchikey": "AAHHSYRUGLBDDU-VQVTYTSYSA-N", "inchi": "InChI=1S/C8H11BrO2/c9-6-3-1-2-5-4-11-8(10)7(5)6/h5-7H,1-4H2/t5-,6+,7+/m1/s1", "smiles": "Br[C@H]1CCC[C@@H]2COC(=O)[C@H]12"}, {"compound_id": 3447618, "pref_name": "RAC-(3AS,5R,6AR)-5-DECYLTETRAHYDROFURO[2,3-B]FURAN-2(6AH)-ONE", "inchikey": "JIZACMWQODXUPV-SQWLQELKSA-N", "inchi": 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"KALOSERCJZNJMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-4,7-8,11-16H2,1H3", "smiles": "CCCCC#CCCC#CCCCCCCCl"}, {"compound_id": 3430743, "pref_name": "(E)-2-{4-[(DIETHYLAMINO)METHYL]BENZYLIDENE}-5,6-DIMETHOXY-2,3-DIHYDROINDEN-1-ONE ", "inchikey": "BINZQDMZAMRQON-YBFXNURJSA-N", "inchi": "InChI=1S/C23H27NO3/c1-5-24(6-2)15-17-9-7-16(8-10-17)11-19-12-18-13-21(26-3)22(27-4)14-20(18)23(19)25/h7-11,13-14H,5-6,12,15H2,1-4H3/b19-11+", "smiles": "CCN(CC)Cc1ccc(\\C=C\\2/Cc3cc(OC)c(OC)cc3C2=O)cc1"}, {"compound_id": 3196964, "pref_name": "PHENIPRAZINE", "inchikey": "VXTWEDPZMSVFEF-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H14N2/c1-8(11-10)7-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3/t8-/m0/s1", "smiles": "CC(Cc1ccccc1)NN"}, {"compound_id": 3432363, "pref_name": "1-(3-(FURAN-2-YL)-4,5-DIHYDRO-5-(4-NITROPHENYL)PYRAZOL-1-YL)ETHANONE ", "inchikey": "QMZXIDRFNUSIEJ-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H", "smiles": "Oc1ccc2c(c1)oc1c2c(=O)oc2cc(O)ccc12"}, {"compound_id": 3223596, "pref_name": "GLYCERETH-7", "inchikey": "UCYLROVJSUACAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O6/c10-1-4-13-7-9(15-6-3-12)8-14-5-2-11/h9-12H,1-8H2", "smiles": "OCCOCC(COCCO)OCCO"}, {"compound_id": 3244650, "pref_name": "3-(1-CYANOETHYL)BENZOYL CHLORIDE", "inchikey": "XXQNFMGCPMJJSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClNO/c1-7(6-12)8-3-2-4-9(5-8)10(11)13/h2-5,7H,1H3", "smiles": "CC(C#N)c1cccc(c1)C(Cl)=O"}, {"compound_id": 3208791, "pref_name": "HEXADECANOIC ACID, OCTYL ESTER", "inchikey": "OQILCOQZDHPEAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24(25)26-23-21-19-10-8-6-4-2/h3-23H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCCCCC"}, {"compound_id": 3429759, "pref_name": "N-(1-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)PIPERIDIN-4-YL)ACETAMIDE ", "inchikey": "LQKZXIBWLKCNBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24BrClN2O2/c1-15(26)24-20-8-10-25(11-9-20)13-17-12-18(22)4-7-21(17)27-14-16-2-5-19(23)6-3-16/h2-7,12,20H,8-11,13-14H2,1H3,(H,24,26)", "smiles": "CC(=O)NC1CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1"}, {"compound_id": 2321795, "pref_name": "GUSACITINIB", "inchikey": "NLFLXLJXEIUQDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29)", "smiles": "N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1"}, {"compound_id": 3449592, "pref_name": "4-(CYANOMETHYLCARBAMOYL)-1-METHYL-1H-PYRAZOL-3-YL METHANESULFONATE", "inchikey": "YJCQVOWYOMMVEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O4S/c1-12-5-6(7(13)10-4-3-9)8(11-12)16-17(2,14)15/h5H,4H2,1-2H3,(H,10,13)", "smiles": "Cn1cc(C(=O)NCC#N)c(OS(=O)(=O)C)n1"}, {"compound_id": 3234735, "pref_name": "1,3,5-TRIETHYLHEXAHYDRO-S-TRIAZINE", "inchikey": "XYRTVIAPRQLSOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N3/c1-4-10-7-11(5-2)9-12(6-3)8-10/h4-9H2,1-3H3", "smiles": "CCN1CN(CC)CN(CC)C1"}, {"compound_id": 3194574, "pref_name": "N,N-DIMETHYL-N-UNDECYLHEXADECAN-1-AMINIUM BROMIDE", "inchikey": "CSCOTKWKOXBUQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H62N/c1-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-30(3,4)28-26-24-22-20-14-12-10-8-6-2/h5-29H2,1-4H3/q+1", "smiles": "[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCC"}, {"compound_id": 3216749, "pref_name": "TRIS[2-(DIMETHYLAMINO)ETHYL]AMINE", "inchikey": "VMGSQCIDWAUGLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H30N4/c1-13(2)7-10-16(11-8-14(3)4)12-9-15(5)6/h7-12H2,1-6H3", "smiles": "CN(C)CCN(CCN(C)C)CCN(C)C"}, {"compound_id": 3443707, "pref_name": "4-METHYL-8-(2-(PHENOXYMETHYL)PYRROLIDIN-1-YLSULFONYL)-2-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)-1H-CYCLOPENTA[C]QUINOLINE-1,3(2H)-DIONE", "inchikey": "TYVWOCJLFNEBDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30N4O5S/c1-17-26-27(30(36)28(29(26)35)25-18(2)32-33(4)19(25)3)23-15-22(12-13-24(23)31-17)40(37,38)34-14-8-9-20(34)16-39-21-10-6-5-7-11-21/h5-7,10-13,15,20,28H,8-9,14,16H2,1-4H3", "smiles": "Cc1nn(C)c(C)c1C2C(=O)c3c(C)nc4ccc(cc4c3C2=O)S(=O)(=O)N5CCCC5COc6ccccc6"}, {"compound_id": 3234321, "pref_name": "TRANS-4-CYCLOHEXYL-L-PROLINE", "inchikey": "XRZWVSXEDRYQGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)", "smiles": "OC(=O)C1CC(CN1)C1CCCCC1"}, {"compound_id": 3430898, "pref_name": "2-(2,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-8-(5-METHYL-2-(PROP-1-EN-2-YL)HEX-4-ENYL)CHROMAN-4-ONE", "inchikey": "XRYVAQQLDYTHCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3", "smiles": "CC(=CCC(Cc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccc(O)cc3O)C(=C)C)C"}, {"compound_id": 3202456, "pref_name": "2-BUTENE-1,4-DIAMINE, N,N'-DIETHYL-", "inchikey": "YWWSWEIXJXYQJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18N2/c1-3-9-7-5-6-8-10-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/b6-5+", "smiles": "CC[NH2+]C/C=C/C[NH2+]CC"}, {"compound_id": 3427339, "pref_name": "N-(3-((6-(DIMETHYLAMINO)-9H-PURIN-9-YL)METHYL)PHENYL)FORMAMIDE ", "inchikey": "BDYDHEGERGDCLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16N6O/c1-20(2)14-13-15(17-8-16-14)21(9-18-13)7-11-4-3-5-12(6-11)19-10-22/h3-6,8-10H,7H2,1-2H3,(H,19,22)", "smiles": "CN(C)c1ncnc2c1ncn2Cc3cccc(NC=O)c3"}, {"compound_id": 3448781, "pref_name": "4-(2,6-DICHLOROPHENYL)-N-PHENYLTHIAZOL-2-AMINE", "inchikey": "JGUDEFCWWDNHCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N2S/c16-11-7-4-8-12(17)14(11)13-9-20-15(19-13)18-10-5-2-1-3-6-10/h1-9H,(H,18,19)", "smiles": "Clc1cccc(Cl)c1c2csc(Nc3ccccc3)n2"}, {"compound_id": 3259569, "pref_name": "2-(3,3-DIETHOXY-2-METHYLPROPYL)BICYCLO[2.2.1]HEPTANE", "inchikey": "UPJXPVPMJFMWGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O2/c1-4-16-15(17-5-2)11(3)8-14-10-12-6-7-13(14)9-12/h11-15H,4-10H2,1-3H3", "smiles": "O(CC)C(OCC)C(C)CC1CC2CCC1C2"}, {"compound_id": 3233810, "pref_name": "2,5,8,11-TETRAOXATRIDECAN-13-OL", "inchikey": "ZNYRFEPBTVGZDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3", "smiles": "COCCOCCOCCOCCO"}, {"compound_id": 3216356, "pref_name": "2-AMINO-4-CHLORO-6-NITROPHENOL", "inchikey": "MHAFRUMLQZZSIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H,8H2", "smiles": "Nc1cc(Cl)cc(c1O)[N+]([O-])=O"}, {"compound_id": 3235664, "pref_name": "BROMOBUTIDE", "inchikey": "WZDDLAZXUYIVMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)", "smiles": "CC(C)(C)C(Br)C(=O)NC(C)(C)c1ccccc1"}, {"compound_id": 3211770, "pref_name": "18-METHYLNONADECYL 2,2-DIMETHYLPROPANOATE", "inchikey": "HLPUIYHSLAVSHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H50O2/c1-23(2)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-27-24(26)25(3,4)5/h23H,6-22H2,1-5H3", "smiles": "CC(C)CCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C"}, {"compound_id": 3448178, "pref_name": "4-CHLORO-N-ISOBUTYL-N-(4-METHOXYBENZYL)PENT-2-ENAMIDE", "inchikey": "XXSVCSMBIIKWAY-BJMVGYQFSA-N", "inchi": "InChI=1S/C17H24ClNO2/c1-13(2)11-19(17(20)10-5-14(3)18)12-15-6-8-16(21-4)9-7-15/h5-10,13-14H,11-12H2,1-4H3/b10-5+", "smiles": "COc1ccc(CN(CC(C)C)C(=O)\\C=C\\C(C)Cl)cc1"}, {"compound_id": 3262095, "pref_name": "TRIBROMONEOPENTYL ALCOHOL", "inchikey": "HQWKMYFWGMCJSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9Br3O/c1-4(2,3-9)5(6,7)8/h9H,3H2,1-2H3", "smiles": "CC(C)(CO)C(Br)(Br)Br"}, {"compound_id": 3261841, "pref_name": "4-COUMAROYL-COENZYME A", "inchikey": "DMZOKBALNZWDKI-AZKRPDILSA-N", "inchi": "InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25?,29-/m1/s1", "smiles": "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(O)cc4"}, {"compound_id": 3427495, "pref_name": "1-[2-(4-CHLORO-PHENYL)-1-IMINO-ETHYL]-3-(4-CYANO-PHENYL)-THIOUREA ", "inchikey": "UEVQIIOYZCDVCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN4S/c17-13-5-1-11(2-6-13)9-15(19)21-16(22)20-14-7-3-12(10-18)4-8-14/h1-8H,9H2,(H3,19,20,21,22)", "smiles": "Clc1ccc(CC(=N)NC(=S)Nc2ccc(cc2)C#N)cc1"}, {"compound_id": 3228549, "pref_name": "1,2,3-BENZOTRIAZOLE", "inchikey": "QRUDEWIWKLJBPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)", "smiles": "C1=CC=C2C(=C1)NN=N2"}, {"compound_id": 3226392, "pref_name": "\u00df,\u00df-CAROTEN-4-ONE", "inchikey": "QXNWZXMBUKUYMD-QQGJMDNJSA-N", "inchi": "InChI=1/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3", "smiles": "O=C1C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C)CCCC2(C)C)C)C)C)C)C(C)(C)CC1)C"}, {"compound_id": 3451096, "pref_name": "3-(1-ISONICOTINOYL-3-PHENYL-1H-PYRAZOL-5-YL)-2H-CHROMEN-2-ONE", "inchikey": "HUCLVLSZQHSUFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H15N3O3/c28-23(17-10-12-25-13-11-17)27-21(15-20(26-27)16-6-2-1-3-7-16)19-14-18-8-4-5-9-22(18)30-24(19)29/h1-15H", "smiles": "O=C(c1ccncc1)n2nc(cc2C3=Cc4ccccc4OC3=O)c5ccccc5"}, {"compound_id": 3227002, "pref_name": "1,2,3,5-TETRAACETYL-.-D-RIBOFURANOSE", "inchikey": "IHNHAHWGVLXCCI-FDYHWXHSSA-N", "inchi": "InChI=1S/C13H18O9/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h10-13H,5H2,1-4H3/t10-,11-,12+,13+/m0/s1", "smiles": "CC(=O)OCC1OC(OC(=O)C)C(OC(=O)C)C1OC(=O)C"}, {"compound_id": 2131150, "pref_name": "VILDAGLIPTIN", "inchikey": "SYOKIDBDQMKNDQ-XWTIBIIYSA-N", "inchi": "InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1", "smiles": "N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2"}, {"compound_id": 3433541, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(E)-KETOXIME N-O-DECYL ETHER", "inchikey": "DFIXEXVGTKPPDG-RMQXSIKLSA-N", "inchi": "InChI=1S/C23H41NO/c1-6-7-8-9-10-11-12-13-19-25-24-21(3)16-17-22-20(2)15-14-18-23(22,4)5/h15-17,22H,6-14,18-19H2,1-5H3/b17-16+,24-21+", "smiles": "CCCCCCCCCCO\\N=C(/C)\\C=C\\C1C(=CCCC1(C)C)C"}, {"compound_id": 3230950, "pref_name": "3,7-DIMETHYLURIC ACID", "inchikey": "HMLZLHKHNBLLJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)", "smiles": "CN1C2=C(NC1=O)N(C(=O)NC2=O)C"}, {"compound_id": 3221697, "pref_name": "6,6',6''-(1,3,5-TRIAZINE-2,4,6-TRIYLTRIAZANEDIYL)TRIHEXANOIC ACID", "inchikey": "BKKWPPMEXIXECW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36N6O6/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27)", "smiles": "OC(=O)CCCCCNc1nc(NCCCCCC(=O)O)nc(NCCCCCC(=O)O)n1"}, {"compound_id": 3198216, "pref_name": "A,A-DIFLUORO-P-METHYLANISOLE", "inchikey": "DJDQNISEJVPQCS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8F2O/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5,8H,1H3", "smiles": "FC(F)OC1=CC=C(C=C1)C"}, {"compound_id": 3261308, "pref_name": "5-ETHYL-5-HEXYLDIHYDRO-2-THIOXO-1H,5H-PYRIMIDINE-4,6-DIONE", "inchikey": "MWKKOAYCASKCLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20N2O2S/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)", "smiles": "CCCCCCC1(CC)C(=O)NC(=S)NC1=O"}, {"compound_id": 3235576, "pref_name": "CINCHONIDINE", "inchikey": "KMPWYEUPVWOPIM-KODHJQJWSA-N", "inchi": "InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1", "smiles": "O[C@H](c2ccnc1ccccc12)[C@@H]4C[C@@H]3CC[N@]4C[C@@H]3C=C"}, {"compound_id": 3198923, "pref_name": "SODIUM 7-(4-AMINOANILINO)-4-HYDROXYNAPHTHALENE-2-SULPHONATE", "inchikey": "SZUCWICPXQIRGV-UHFFFAOYSA-M", "inchi": "InChI=1/C16H14N2O4S.Na/c17-11-1-3-12(4-2-11)18-13-5-6-15-10(7-13)8-14(9-16(15)19)23(20,21)22;/h1-9,18-19H,17H2,(H,20,21,22);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(O)=C2C=CC(=CC2=C1)NC3=CC=C(N)C=C3"}, {"compound_id": 3436845, "pref_name": "N-HYDROXY-9-OXO-9-(4-(PIPERIDIN-1-YL)PHENYL)NONANAMIDE", "inchikey": "OLADSRUXHBDNSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30N2O3/c23-19(9-5-2-1-3-6-10-20(24)21-25)17-11-13-18(14-12-17)22-15-7-4-8-16-22/h11-14,25H,1-10,15-16H2,(H,21,24)", "smiles": "ONC(=O)CCCCCCCC(=O)c1ccc(cc1)N2CCCCC2"}, {"compound_id": 3452971, "pref_name": "1-BENZOYL-6,7-DIMETHOXY-N-4-METHYLBENZENESULFONYL-1,2,3,4-TETRAHYDROISOQUINOLINE", "inchikey": "FVVJHOBYXJSNIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25NO5S/c1-17-9-11-20(12-10-17)32(28,29)26-14-13-19-15-22(30-2)23(31-3)16-21(19)24(26)25(27)18-7-5-4-6-8-18/h4-12,15-16,24H,13-14H2,1-3H3", "smiles": "COc1cc2CCN(C(C(=O)c3ccccc3)c2cc1OC)S(=O)(=O)c4ccc(C)cc4"}, {"compound_id": 2125467, "pref_name": "TINIDAZOLE", "inchikey": "HJLSLZFTEKNLFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3", "smiles": "CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C"}, {"compound_id": 3234764, "pref_name": "ETHYL 4-AMINO-5-CYANOSALICYLATE", "inchikey": "JBTCEUXHFCUMJC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10N2O3/c1-2-15-10(14)7-3-6(5-11)8(12)4-9(7)13/h3-4,13H,2,12H2,1H3", "smiles": "N#CC1=CC(C(=O)OCC)=C(O)C=C1N"}, {"compound_id": 3193960, "pref_name": "DICARFEN", "inchikey": "YDUHWSSRUBOPKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24N2O2/c1-3-20(4-2)15-16-23-19(22)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3", "smiles": "CCN(CC)CCOC(=O)N(c1ccccc1)c2ccccc2"}, {"compound_id": 3239493, "pref_name": "2,2'-METHYLENEBIS(4,6-DIBROMOPHENOL)", "inchikey": "FHTRYIHBMTYTQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Br4O2/c14-8-2-6(12(18)10(16)4-8)1-7-3-9(15)5-11(17)13(7)19/h2-5,18-19H,1H2", "smiles": "Oc1c(Cc2c(O)c(Br)cc(Br)c2)cc(Br)cc1Br"}, {"compound_id": 3253935, "pref_name": "CYCLOOCTANECARBOXYLIC ACID, METHYL ESTER", "inchikey": "RGWPTUUKSDBWRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-12-10(11)9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3", "smiles": "COC(=O)C1CCCCCCC1"}, {"compound_id": 3238199, "pref_name": "VALERANILIDE", "inchikey": "PGMBORLSOHYBFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO/c1-2-3-9-11(13)12-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,12,13)", "smiles": "CCCCC(=O)Nc1ccccc1"}, {"compound_id": 3212977, "pref_name": "3-(4-METHOXYPHENYL)-2-PHENYLPROPIONIC ACID", "inchikey": "GIROORGDVPRQFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H16O3/c1-19-14-9-7-12(8-10-14)11-15(16(17)18)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,17,18)", "smiles": "O=C(O)C(C=1C=CC=CC1)CC2=CC=C(OC)C=C2"}, {"compound_id": 3203409, "pref_name": "BUTYL 4-PHENYLPIPERIDINE-4-CARBOXYLATE HYDROCHLORIDE", "inchikey": "IBTQOQAZUZFKOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO2/c1-2-3-13-19-15(18)16(9-11-17-12-10-16)14-7-5-4-6-8-14/h4-8,17H,2-3,9-13H2,1H3", "smiles": "[Cl-].CCCCOC(=O)C1(CCNCC1)c1ccccc1.[H+]"}, {"compound_id": 3250419, "pref_name": "SEC-BUTYL PROPIONATE", "inchikey": "VPSLGSSVPWVZFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-4-6(3)9-7(8)5-2/h6H,4-5H2,1-3H3", "smiles": "CCC(C)OC(=O)CC"}, {"compound_id": 3221574, "pref_name": "4-FLUORO-N,N,2-TRIMETHYLANILINE", "inchikey": "XCGOAKAAORSAPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12FN/c1-7-6-8(10)4-5-9(7)11(2)3/h4-6H,1-3H3", "smiles": "FC1=CC=C(C(=C1)C)N(C)C"}, {"compound_id": 3208722, "pref_name": "3-CHLOROPROPYL(DIETHYL)AMINE", "inchikey": "WVUULNDRFBHTFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16ClN/c1-3-9(4-2)7-5-6-8/h3-7H2,1-2H3", "smiles": "CCN(CC)CCCCl"}, {"compound_id": 3232424, "pref_name": "3-METHOXY-4-HYDROXYPHENYLETHANOL", "inchikey": "XHUBSJRBOQIZNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3", "smiles": "COc1c(O)ccc(CCO)c1"}, {"compound_id": 3256140, "pref_name": "ANEMONIN", "inchikey": "JLUQTCXCAFSSLD-UHFFFAOYSA-N", "smiles": "C1CC2(C13C=CC(=O)O3)C=CC(=O)O2"}, {"compound_id": 3249273, "pref_name": "SODIUM A-(3-BROMO-5-METHYL-4-OXO-2,5-CYCLOHEXADIENYLIDENE)-A-(3-BROMO-5-METHYL-4-HYDROXYPHENYL)TOLUENESULPHONATE", "inchikey": "KVSJYIXUWNOWBD-UHFFFAOYSA-M", "inchi": "InChI=1/C21H16Br2O5S.Na/c1-11-7-13(9-16(22)20(11)24)19(14-8-12(2)21(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28;/h3-10,24H,1-2H3,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=C1C(Br)=CC(C=C1C)=C(C2=CC(Br)=C(O)C(=C2)C)C=3C=CC=CC3S(=O)(=O)[O-]"}, {"compound_id": 3201913, "pref_name": "METHYL 4-(CHLOROCARBONYL)BENZOATE", "inchikey": "CVXXHXPNTZBZEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3", "smiles": "COC(=O)c1ccc(cc1)C(=O)Cl"}, {"compound_id": 3459639, "pref_name": "2-(2-PHENYLTHIAZOLE-4-YL)[1,3,4]OXADIAZOLE", "inchikey": "DNUGQVHFKAPIKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7N3OS/c1-2-4-8(5-3-1)11-13-9(6-16-11)10-14-12-7-15-10/h1-7H", "smiles": "o1cnnc1c2csc(n2)c3ccccc3"}, {"compound_id": 3193986, "pref_name": "LYCONNOTINE", "inchikey": "YHPKLMGYAYSJRU-UYPCIZBGSA-N", "inchi": "InChI=1S/C17H25NO3/c1-12(16(20)21-2)11-17-13-5-3-9-18(17)10-4-6-14(17)15(19)8-7-13/h3,5,7,12,14-15,19H,4,6,8-11H2,1-2H3/t12?,14-,15-,17-/m1/s1", "smiles": "COC(=O)C(C)C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O"}, {"compound_id": 3447153, "pref_name": "RS-TRANS-4-CHLORO-N-(2-CHLORO-5-METHOXYBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "QJXAAZJVJYNPGS-VMPITWQZSA-N", "inchi": "InChI=1S/C17H23Cl2NO2/c1-12(2)10-20(17(21)8-5-13(3)18)11-14-9-15(22-4)6-7-16(14)19/h5-9,12-13H,10-11H2,1-4H3/b8-5+", "smiles": "COc1ccc(Cl)c(CN(CC(C)C)C(=O)\\C=C\\C(C)Cl)c1"}, {"compound_id": 2321256, "pref_name": "BENZOIN", "inchikey": "ISAOCJYIOMOJEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H", "smiles": "O=C(c1ccccc1)C(O)c1ccccc1"}, {"compound_id": 3429035, "pref_name": "PSOROMIC ACID", "inchikey": "FUCWJKJZOHOLEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)", "smiles": "COc1cc(C(=O)O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C"}, {"compound_id": 3448652, "pref_name": "1-DIETHOXYTHIOPHOSPHORYL-4-[2,3,4,6-TETRA-O-ACETYL-ALPHA-D-GLUCOPYRANOSYL-(1->4)-2,3,6-TRI-O-ACETYL-BETA-D-GLUCOPYRANOSYL]-THIOSEMICARBAZIDE", "inchikey": "WQXZPCNNBCLODF-OTJWROPPSA-N", "inchi": "InChI=1S/C31H48N3O18PS2/c1-10-43-53(55,44-11-2)34-33-31(54)32-29-27(48-19(8)40)25(46-17(6)38)24(22(50-29)13-42-15(4)36)52-30-28(49-20(9)41)26(47-18(7)39)23(45-16(5)37)21(51-30)12-14(3)35/h21-30H,10-13H2,1-9H3,(H,34,55)(H2,32,33,54)/t21-,22-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1", "smiles": "CCOP(=S)(NNC(=S)N[C@@H]1O[C@H](COC(=O)C)[C@@H](O[C@H]2O[C@H](CC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)OCC"}, {"compound_id": 3218673, "pref_name": "METHANESULFONAMIDE, N-(2-PHENYLETHYL)-", "inchikey": "JGDDFCYMSLNOGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2S/c1-13(11,12)10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3", "smiles": "CS(=O)(=O)NCCc1ccccc1"}, {"compound_id": 3436517, "pref_name": "O,O-DIMETHYL N'-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)METHYLENE-N-METHYLPHOSPHOROHYDRAZIDOTHIOATE", "inchikey": "YWOXJDLZQXHAIA-RIYZIHGNSA-N", "inchi": "InChI=1S/C13H15N2O5PS/c1-15(21(22,18-2)19-3)14-8-10-12(16)9-6-4-5-7-11(9)20-13(10)17/h4-8,16H,1-3H3/b14-8+", "smiles": "COP(=S)(OC)N(C)\\N=C\\C1=C(O)c2ccccc2OC1=O"}, {"compound_id": 3198880, "pref_name": "PROPANENITRILE, 2,2-DIMETHYL-", "inchikey": "JAMNHZBIQDNHMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3", "smiles": "CC(C)(C)C#N"}, {"compound_id": 3193880, "pref_name": "P-[4-[[1,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHOPHENYL)-4H-PYRAZOL-4-YLIDENE]METHYL]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID", "inchikey": "PTOFMVRVTDBZKK-UHFFFAOYSA-N", "inchi": "InChI=1/C21H18N4O8S2/c1-12-18(20(26)24(22-12)14-3-7-16(8-4-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-5-9-17(10-6-15)35(31,32)33/h3-11,18H,1-2H3,(H,28,29,30)(H,31,32,33)", "smiles": "O=C1C(=CC2C(=O)N(N=C2C)C3=CC=C(C=C3)S(=O)(=O)O)C(=NN1C4=CC=C(C=C4)S(=O)(=O)O)C"}, {"compound_id": 3445431, "pref_name": "3-(1-CHLORO-2-(4-CHLOROPHENYL)VINYL)QUINOXALIN-2(1H)-ONE", "inchikey": "VWELMHXLCFMUOP-XFXZXTDPSA-N", "inchi": "InChI=1S/C16H10Cl2N2O/c17-11-7-5-10(6-8-11)9-12(18)15-16(21)20-14-4-2-1-3-13(14)19-15/h1-9H,(H,20,21)/b12-9-", "smiles": "Cl\\C(=C/c1ccc(Cl)cc1)\\C2=Nc3ccccc3NC2=O"}, {"compound_id": 3257867, "pref_name": "2,4,5-T, BUTOXYETHOXYPROPYL ESTER", "inchikey": "LLJYINGOCKRAGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23Cl3O5/c1-2-3-5-22-8-9-23-6-4-7-24-17(21)12-25-16-11-14(19)13(18)10-15(16)20/h10-11H,2-9,12H2,1H3", "smiles": "CCCCOCCOCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl"}, {"compound_id": 3227737, "pref_name": "3,6,9,12,15-PENTAOXAPENTACOSAN-1-OL", "inchikey": "QAXPOSPGRHYIHE-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3229616, "pref_name": "METHYL (3Z)-HEXENOATE", "inchikey": "GFUGBRNILVVWIE-WAYWQWQTSA-N", "inchi": "InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3/b6-5-", "smiles": "CCCC=C/C(=O)OC"}, {"compound_id": 3237607, "pref_name": "5-(DIMETHYLAMINO)-N-[3-(TRIETHOXYSILYL)PROPYL]NAPHTHALENE-1-SULPHONAMIDE", "inchikey": "AWGTUBDCLHXASR-UHFFFAOYSA-N", "inchi": "InChI=1/C21H34N2O5SSi/c1-6-26-30(27-7-2,28-8-3)17-11-16-22-29(24,25)21-15-10-12-18-19(21)13-9-14-20(18)23(4)5/h9-10,12-15,22H,6-8,11,16-17H2,1-5H3", "smiles": "O=S(=O)(NCCC[Si](OCC)(OCC)OCC)C1=CC=CC=2C1=CC=CC2N(C)C"}, {"compound_id": 3260532, "pref_name": "N-(2-HYDROXYETHYL)-N-METHYLGUANIDINE", "inchikey": "ORTUDDOFSUHQKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N3O/c1-7(2-3-8)4(5)6/h8H,2-3H2,1H3,(H3,5,6)", "smiles": "CN(CCO)C(=N)N"}, {"compound_id": 3232503, "pref_name": "1,2,3,4-TETRACHLOROBUTANE", "inchikey": "IXZVKECRTHXEEW-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6Cl4/c5-1-3(7)4(8)2-6/h3-4H,1-2H2", "smiles": "ClCC(Cl)C(Cl)CCl"}, {"compound_id": 2126982, "pref_name": "IGURATIMOD", "inchikey": "ANMATWQYLIFGOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)", "smiles": "CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1"}, {"compound_id": 3256165, "pref_name": "BENZENE, 1-CHLORO-2-(TRICHLOROMETHYL)-", "inchikey": "MFHPYLFZSCSNST-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H", "smiles": "Clc1ccccc1C(Cl)(Cl)Cl"}, {"compound_id": 3427964, "pref_name": "(2R,3R,4S,5R)-2-(4-AMINO-5-BROMO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(AMINOMETHYL)-TETRAHYDROFURAN-3,4-DIOL ", "inchikey": "SGHFHDYJYYPPIW-IOSLPCCCSA-N", "inchi": "InChI=1S/C11H14BrN5O3/c12-4-2-17(10-6(4)9(14)15-3-16-10)11-8(19)7(18)5(1-13)20-11/h2-3,5,7-8,11,18-19H,1,13H2,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1", "smiles": "NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(Br)c3c(N)ncnc23"}, {"compound_id": 3251766, "pref_name": "DIBUTYL [[(DIETHYLAMINO)THIOXOMETHYL]THIO]SUCCINATE", "inchikey": "PWMKDAYGQYJJMT-UHFFFAOYSA-N", "inchi": "InChI=1/C17H31NO4S2/c1-5-9-11-21-15(19)13-14(16(20)22-12-10-6-2)24-17(23)18(7-3)8-4/h14H,5-13H2,1-4H3", "smiles": "O=C(OCCCC)CC(SC(=S)N(CC)CC)C(=O)OCCCC"}, {"compound_id": 3232276, "pref_name": "1-METHOXY-2-PHENYL-3H-NAPHTHO(2,1,8-MNA)XANTHEN-3-ONE", "inchikey": "IHKXTWLMAYXHLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H16O3/c1-28-26-19-12-11-17-16-9-5-6-10-20(16)29-21-14-13-18(23(19)24(17)21)25(27)22(26)15-7-3-2-4-8-15/h2-14H,1H3", "smiles": "COc1c(c(=O)c2ccc3oc4ccccc4c4c3c2c1cc4)c1ccccc1"}, {"compound_id": 3218586, "pref_name": "ETHYL ETHYLDIMETHYLTETRADECYLAMMONIUM SULPHATE", "inchikey": "LKHWQEOUPGUICK-UHFFFAOYSA-M", "inchi": "InChI=1/C18H40N.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19(3,4)6-2;1-2-6-7(3,4)5/h5-18H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1", "smiles": "O=S(=O)([O-])OCC.CCCCCCCCCCCCCC[N+](C)(C)CC"}, {"compound_id": 3452287, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N-TERT-BUTYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "GGGHOARHZNQZFF-IKRAPHRESA-N", "inchi": "InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)18-7-6-16-15-13-24-19-12-14(26)8-10-23(19,5)17(15)9-11-22(16,18)4/h12,15-18,24H,6-11,13H2,1-5H3,(H,25,27)/t15-,16-,17-,18+,22-,23+/m0/s1", "smiles": "CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3215659, "pref_name": "OCTANE, 1-IODO-", "inchikey": "UWLHSHAHTBJTBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17I/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3", "smiles": "CCCCCCCCI"}, {"compound_id": 3450443, "pref_name": "7-CHLORO-2-((4-FLUOROPHENOXY)METHYL)-4H-3,1-BENZOXAZIN-4-ONE", "inchikey": "NFRGGEDGLPBUJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClFNO3/c16-9-1-6-12-13(7-9)18-14(21-15(12)19)8-20-11-4-2-10(17)3-5-11/h1-7H,8H2", "smiles": "Fc1ccc(OCC2=Nc3cc(Cl)ccc3C(=O)O2)cc1"}, {"compound_id": 3219742, "pref_name": "4,4A,5,6,7,8-HEXAHYDRO-4A,5-DIMETHYLNAPHTHALEN-2(3H)-ONE", "inchikey": "ISBAIEHOYPJLFM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H18O/c1-9-4-3-5-10-8-11(13)6-7-12(9,10)2/h8-9H,3-7H2,1-2H3", "smiles": "O=C1C=C2CCCC(C)C2(C)CC1"}, {"compound_id": 3440137, "pref_name": "N-(2-METHOXYPHENYL)-2-(3-(2-METHOXYPHENYL)PROPANOYL)HYDRAZINECARBOXAMIDE", "inchikey": "XXFTVHABKYXMOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O4/c1-24-15-9-5-3-7-13(15)11-12-17(22)20-21-18(23)19-14-8-4-6-10-16(14)25-2/h3-10H,11-12H2,1-2H3,(H,20,22)(H2,19,21,23)", "smiles": "COc1ccccc1CCC(=O)NNC(=O)Nc2ccccc2OC"}, {"compound_id": 3442662, "pref_name": "(E)-3-(4-HYDROXY-3-METHOXYPHENYL)-1-(4-HYDROXYBENZOFURAN-5-YL)PROP-2-EN-1-ONE", "inchikey": "CQXYWJWITXAWQN-GORDUTHDSA-N", "inchi": "InChI=1S/C18H14O5/c1-22-17-10-11(3-6-15(17)20)2-5-14(19)12-4-7-16-13(18(12)21)8-9-23-16/h2-10,20-21H,1H3/b5-2+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc3occc3c2O)ccc1O"}, {"compound_id": 3446318, "pref_name": "ETHYL 3-((5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-(2-PROPYL-1H-IMIDAZOL-1-YL)PROPANOATE", "inchikey": "YMWINJDXMNADPA-FHNZIMOESA-N", "inchi": "InChI=1S/C19H30N2O6/c1-6-8-13-20-9-10-21(13)12(11-14(22)24-7-2)15-16(23-5)17-18(25-15)27-19(3,4)26-17/h9-10,12,15-18H,6-8,11H2,1-5H3/t12?,15-,16+,17-,18-/m1/s1", "smiles": "CCCc1nccn1C(CC(=O)OCC)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC"}, {"compound_id": 3237492, "pref_name": "LIGUSTALOSIDE B", "inchikey": "JLTFCZQTUVJHDV-WOVVJLHFSA-N", "smiles": "COC(=O)C1=CO[C@H]([C@H](CC=O)[C@@H]1CC(=O)OCCc1ccc(cc1)O)O[C@H]1[C@H](C([C@@H](C(CO)O1)O)O)O"}, {"compound_id": 3198112, "pref_name": "3-(2-HYDROXYETHYL)-2-[3-[3-(2-HYDROXYETHYL)-3H-BENZOTHIAZOL-2-YLIDENE]-2-METHYLPROP-1-ENYL]BENZOTHIAZOLIUM BROMIDE", "inchikey": "HQUBHKNBGQLDPD-UHFFFAOYSA-M", "inchi": "InChI=1/C22H23N2O2S2.BrH/c1-16(14-21-23(10-12-25)17-6-2-4-8-19(17)27-21)15-22-24(11-13-26)18-7-3-5-9-20(18)28-22;/h2-9,14-15,25-26H,10-13H2,1H3;1H/q+1;/p-1", "smiles": "[Br-].OCCN1C(SC=2C=CC=CC21)=CC(=CC=3SC=4C=CC=CC4[N+]3CCO)C"}, {"compound_id": 3435028, "pref_name": "N-METHYL-2-NITRO-N-((TETRAHYDROFURAN-3-YL)METHYL)ETHENE-1,1-DIAMINE ", "inchikey": "IHGCFEDWMUZXLX-VMPITWQZSA-N", "inchi": "InChI=1S/C8H15N3O3/c1-9-8(5-11(12)13)10-4-7-2-3-14-6-7/h5,7,9-10H,2-4,6H2,1H3/b8-5+", "smiles": "CN\\C(=C/[N+](=O)[O-])\\NCC1CCOC1"}, {"compound_id": 3231536, "pref_name": "2-HYDROXY-4-MORPHOLINEPROPANESULPHONIC ACID", "inchikey": "CANGTLVPGKBIDF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO5S/c9-7-6-8(3-4-13-7)2-1-5-14(10,11)12/h7,9H,1-6H2,(H,10,11,12)", "smiles": "O=S(=O)(O)CCCN1CCOC(O)C1"}, {"compound_id": 3245400, "pref_name": "4', 4'', 4'''-TRIBENZOYL-1,3,5-TRIPHENYLBENZENE", "inchikey": "WOOBPQGYVSIZEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H30O3/c46-43(34-10-4-1-5-11-34)37-22-16-31(17-23-37)40-28-41(32-18-24-38(25-19-32)44(47)35-12-6-2-7-13-35)30-42(29-40)33-20-26-39(27-21-33)45(48)36-14-8-3-9-15-36/h1-30H", "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C3=CC(=CC(=C3)C4=CC=C(C=C4)C(=O)C5=CC=CC=C5)C6=CC=C(C=C6)C(=O)C7=CC=CC=C7"}, {"compound_id": 3258900, "pref_name": "(11R*,15R*)-11,15-DIMETHYL-1,4,7,10-TETRAOXA-13-AZACYCLOPENTADECANE", "inchikey": "HXTDELPHJPMEDJ-VXGBXAGGSA-N", "inchi": "InChI=1S/C12H25NO4/c1-11-9-13-10-12(2)17-8-6-15-4-3-14-5-7-16-11/h11-13H,3-10H2,1-2H3/t11-,12-/m0/s1", "smiles": "CC1CNCC(C)OCCOCCOCCO1"}, {"compound_id": 3428733, "pref_name": "5-(5-(DIMETHYLAMINO)PENTYLAMINO)-6H-IMIDAZO[4,5,1-DE]ACRIDIN-6-ONE", "inchikey": "CWBRVRDRRPWNKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N4O/c1-24(2)13-7-3-6-12-22-16-10-11-17-20-19(16)21(26)15-8-4-5-9-18(15)25(20)14-23-17/h4-5,8-11,14,22H,3,6-7,12-13H2,1-2H3", "smiles": "CN(C)CCCCCNc1ccc2ncn3c4ccccc4C(=O)c1c23"}, {"compound_id": 3194304, "pref_name": "QUINOLINE, 2-CHLORO-", "inchikey": "OFUFXTHGZWIDDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H", "smiles": "Clc1ccc2ccccc2n1"}, {"compound_id": 3255342, "pref_name": "SILVER ACETATE", "inchikey": "CQLFBEKRDQMJLZ-UHFFFAOYSA-M", "inchi": "InChI=1/C2H4O2.Ag/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1", "smiles": "[Ag+].CC(=O)[O-]"}, {"compound_id": 3228499, "pref_name": "1,1'-BINAPHTHYL", "inchikey": "ZDZHCHYQNPQSGG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H14/c1-3-11-17-15(7-1)9-5-13-19(17)20-14-6-10-16-8-2-4-12-18(16)20/h1-14H", "smiles": "C=1C=CC2=C(C1)C=CC=C2C3=CC=CC=4C=CC=CC43"}, {"compound_id": 3230954, "pref_name": "S-MTPPA", "inchikey": "QVRAPMOKLOZAAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O2S/c1-10-8-9-18-13(10)11-4-6-12(7-5-11)15(2,3)14(16)17/h4-9H,1-3H3,(H,16,17)", "smiles": "Cc1ccsc1c1ccc(cc1)C(C)(C)C(=O)O"}, {"compound_id": 3433321, "pref_name": "6-TERT-BUTYL-3-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,7A-DIHYDRO-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "VVTBPYSROFKNRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N6S2/c1-5-6(18-15-11-5)7-12-13-9-16(7)14-8(17-9)10(2,3)4/h9,13H,1-4H3", "smiles": "Cc1nnsc1C2=NNC3SC(=NN23)C(C)(C)C"}, {"compound_id": 3452128, "pref_name": "2,8-BIS(4-CHLOROPHENYL)-4H,6H-PYRANO[3,2-G]CHROMENE-4,6-DIONE", "inchikey": "WSSIEDYHZQWYDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H12Cl2O4/c25-15-5-1-13(2-6-15)21-10-19(27)17-9-18-20(28)11-22(14-3-7-16(26)8-4-14)30-24(18)12-23(17)29-21/h1-12H", "smiles": "Clc1ccc(cc1)C2=CC(=O)c3cc4C(=O)C=C(Oc4cc3O2)c5ccc(Cl)cc5"}, {"compound_id": 3224754, "pref_name": "1H-IMIDAZOLE-1-PROPANENITRILE, 2-ETHYL-4-METHYL-", "inchikey": "UIDDPPKZYZTEGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3/c1-3-9-11-8(2)7-12(9)6-4-5-10/h7H,3-4,6H2,1-2H3", "smiles": "CCc1nc(C)cn1CCC#N"}, {"compound_id": 3239563, "pref_name": "DISODIUM 7-[[2-(ACETYLAMINO)-4-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]PHENYL]AZO]NAPHTHALENE-1,3-DISULPHONATE", "inchikey": "PJFSGBWVNVLHPM-UHFFFAOYSA-L", "inchi": "InChI=1/C22H15ClF2N6O7S2.2Na/c1-10(32)26-17-8-12(27-21-19(23)20(24)28-22(25)29-21)4-5-16(17)31-30-13-3-2-11-6-14(39(33,34)35)9-18(15(11)7-13)40(36,37)38;;/h2-9H,1H3,(H,26,32)(H,27,28,29)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC(=CC=C1N=NC2=CC=C3C=C(C=C(C3=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC=4N=C(F)N=C(F)C4Cl)C"}, {"compound_id": 3245860, "pref_name": "2-ETHYLHEXYL 4-NITROBENZOATE", "inchikey": "NPSJHQMIVNJLNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO4/c1-3-5-6-12(4-2)11-20-15(17)13-7-9-14(10-8-13)16(18)19/h7-10,12H,3-6,11H2,1-2H3", "smiles": "CCCCC(CC)COC(=O)c1ccc(cc1)[N+]([O-])=O"}, {"compound_id": 3200660, "pref_name": "3,6-DIOXABICYCLO[3.1.0]HEXANE", "inchikey": "AIUTZIYTEUMXGG-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6O2/c1-3-4(6-3)2-5-1/h3-4H,1-2H2", "smiles": "O1CC2OC2C1"}, {"compound_id": 3245963, "pref_name": "PENTANE-1,2,5-TRIOL", "inchikey": "WEAYWASEBDOLRG-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O3/c6-3-1-2-5(8)4-7/h5-8H,1-4H2", "smiles": "OCCCC(O)CO"}, {"compound_id": 3198388, "pref_name": "ETHYL 4-CHLOROPHENYL KETONE", "inchikey": "ADCYRBXQAJXJTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3", "smiles": "CCC(=O)C1=CC=C(C=C1)Cl"}, {"compound_id": 3254004, "pref_name": "3-[(2-HYDROXYETHYL)[4-[(6-METHOXYBENZOTHIAZOL-2-YL)AZO]-3-METHYLPHENYL]AMINO]PROPIONONITRILE", "inchikey": "RBHMUFXLBCEVRD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21N5O2S/c1-14-12-15(25(10-11-26)9-3-8-21)4-6-17(14)23-24-20-22-18-7-5-16(27-2)13-19(18)28-20/h4-7,12-13,26H,3,9-11H2,1-2H3", "smiles": "N#CCCN(C1=CC=C(N=NC2=NC=3C=CC(OC)=CC3S2)C(=C1)C)CCO"}, {"compound_id": 3456631, "pref_name": "1-(2-(3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "JINGGNZUYYNLEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClF3N2O/c1-12-11-26(18(27)16(12)13-7-5-4-6-8-13)19(2,3)17-15(21)9-14(10-25-17)20(22,23)24/h4-10H,11H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2ncc(cc2Cl)C(F)(F)F)c3ccccc3"}, {"compound_id": 3218970, "pref_name": "5-HYDROXY-N-ACETYLTRYPTOPHAN", "inchikey": "MOFGVUQTFJGNSG-LBPRGKRZSA-N", "inchi": "InChI=1S/C13H14N2O4/c1-7(16)15-12(13(18)19)4-8-6-14-11-3-2-9(17)5-10(8)11/h2-3,5-6,12,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t12-/m0/s1", "smiles": "CC(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O"}, {"compound_id": 3204882, "pref_name": "BERYLLIUM", "inchikey": "RWASOQSEFLDYLC-UHFFFAOYSA-N", "inchi": "InChI=1/Be.2H/q+2;;/rBeH2/h1H2/q+2", "smiles": "[BeH2]"}, {"compound_id": 3247364, "pref_name": "7-(TETRAPROPENYL)QUINOLIN-8-OL", "inchikey": "SYCDLJCJMTXSIJ-WEVVVXLNSA-N", "inchi": "InChI=1S/C21H29NO/c1-5-9-15-13-14-18-16(10-6-2)17(11-7-3)19(12-8-4)22-20(18)21(15)23/h5,9,13-14,23H,6-8,10-12H2,1-4H3/b9-5+", "smiles": "CCCc1nc2c(O)c(C=CC)ccc2c(CCC)c1CCC"}, {"compound_id": 3231652, "pref_name": "SUCCINIMIDE", "inchikey": "KZNICNPSHKQLFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)", "smiles": "O=C1CCC(=O)N1"}, {"compound_id": 3224846, "pref_name": "BESONPRODIL", "inchikey": "FCBQJNCAKZSIAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)", "smiles": "C1CN(CCC1CC2=CC=C(C=C2)F)CCS(=O)C3=CC4=C(C=C3)NC(=O)O4"}, {"compound_id": 3205276, "pref_name": "PROPYLPHOSPHONIC DICHLORIDE", "inchikey": "CWMQAFZROJAZQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7Cl2OP/c1-2-3-7(4,5)6/h2-3H2,1H3", "smiles": "CCCP(Cl)(Cl)=O"}, {"compound_id": 3439739, "pref_name": "ETHYL-2-METHYL-4-(4-HYDROXY PHENYL)-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE-3-CARBOXYLATE", "inchikey": "FZCBKGWRPQYFJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N2O3S/c1-3-25-19(24)17-12(2)21-20-22(15-6-4-5-7-16(15)26-20)18(17)13-8-10-14(23)11-9-13/h4-11,18,23H,3H2,1-2H3", "smiles": "CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c4ccc(O)cc4"}, {"compound_id": 3195357, "pref_name": "QUINOXYFEN", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H", "smiles": "C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F"}, {"compound_id": 3433512, "pref_name": "N-(2,6-DIFLUOROBENZOYL)-N'-(2-HEPTAFLUOROISOPROPYL-4-METHYLPHENYL)UREA", "inchikey": "YYHQOYJQRLZXBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H11F9N2O2/c1-8-5-6-12(9(7-8)16(21,17(22,23)24)18(25,26)27)28-15(31)29-14(30)13-10(19)3-2-4-11(13)20/h2-7H,1H3,(H2,28,29,30,31)", "smiles": "Cc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(c1)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3258252, "pref_name": "CARBAMOTHIOIC ACID, ETHYL-, O-(2-METHYLPROPYL) ESTER", "inchikey": "HMZPXZFXOANPHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NOS/c1-4-8-7(10)9-5-6(2)3/h6H,4-5H2,1-3H3,(H,8,10)", "smiles": "CCNC(=S)OCC(C)C"}, {"compound_id": 3457129, "pref_name": "4-CHLORO-N-(4-(4-CHLOROPHENOXY)BENZYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZCJYNFNJUQPDSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19Cl2N3O2/c1-3-17-18(22)19(25(2)24-17)20(26)23-12-13-4-8-15(9-5-13)27-16-10-6-14(21)7-11-16/h4-11H,3,12H2,1-2H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(Cl)cc3)cc2)c1Cl"}, {"compound_id": 3201043, "pref_name": "EMIDELTIDE", "inchikey": "ZRZROXNBKJAOKB-GFVHOAGBSA-N", "inchi": "InChI=1S/C35H48N10O15/c1-16(41-32(56)20(36)9-18-11-37-21-6-4-3-5-19(18)21)30(54)39-12-25(47)38-13-26(48)44-23(10-29(52)53)34(58)42-17(2)31(55)45-24(15-46)33(57)40-14-27(49)43-22(35(59)60)7-8-28(50)51/h3-6,11,16-17,20,22-24,37,46H,7-10,12-15,36H2,1-2H3,(H,38,47)(H,39,54)(H,40,57)(H,41,56)(H,42,58)(H,43,49)(H,44,48)(H,45,55)(H,50,51)(H,52,53)(H,59,60)/t16-,17-,20-,22-,23-,24-/m0/s1", "smiles": "C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(O)=O"}, {"compound_id": 3443163, "pref_name": "4-(3-CHLOROBENZYLIDENEAMINO)-3-HYDROXYNAPHTHALENE-1-SULFONIC ACID", "inchikey": "PZBFMQUNIVFDNT-VXLYETTFSA-N", "inchi": "InChI=1S/C17H12ClNO4S/c18-12-5-3-4-11(8-12)10-19-17-14-7-2-1-6-13(14)16(9-15(17)20)24(21,22)23/h1-10,20H,(H,21,22,23)/b19-10+", "smiles": "Oc1cc(c2ccccc2c1\\N=C\\c3cccc(Cl)c3)S(=O)(=O)O"}, {"compound_id": 3231057, "pref_name": "8-FORMYL-1-NAPHTHALENECARBOXYLIC ACID", "inchikey": "HLHDIWAOQIRETC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O3/c13-7-9-5-1-3-8-4-2-6-10(11(8)9)12(14)15/h1-7H,(H,14,15)", "smiles": "OC(=O)c1c2c(C=O)cccc2ccc1"}, {"compound_id": 3201199, "pref_name": "3-[(1,1-DIMETHYLETHOXY)METHYL]HEPTANE", "inchikey": "JATPQYIRMHQKTK-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O/c1-6-8-9-11(7-2)10-13-12(3,4)5/h11H,6-10H2,1-5H3", "smiles": "O(CC(CC)CCCC)C(C)(C)C"}, {"compound_id": 3248634, "pref_name": "(1,1'-BIPHENYL)-4-OL, 2,2',5'-TRICHLORO-", "inchikey": "BOMKFRARJMTKCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl3O/c13-7-1-4-11(14)10(5-7)9-3-2-8(16)6-12(9)15/h1-6,16H", "smiles": "Oc1ccc(c(Cl)c1)-c1cc(Cl)ccc1Cl"}, {"compound_id": 3209445, "pref_name": "4-HYDROXY-9-METHYL-3,6-DIMETHYLIDENEOCTAHYDROAZULENO[4,5-B]FURAN-2,8(3H,4H)-DIONE (GROSSHEMIN)", "inchikey": "YGMIBVIKXJJQQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3", "smiles": "C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)O"}, {"compound_id": 3456600, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-3-(3,4-DIMETHOXYPHENYL)-4-METHYL-1H-PYRROL-2(5H)-ONE", "inchikey": "FKBYNKWRUUMONM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N2O3S/c1-14-13-25(23(2,3)22-24-16-8-6-7-9-19(16)29-22)21(26)20(14)15-10-11-17(27-4)18(12-15)28-5/h6-12H,13H2,1-5H3", "smiles": "COc1ccc(cc1OC)C2=C(C)CN(C2=O)C(C)(C)c3nc4ccccc4s3"}, {"compound_id": 3214711, "pref_name": "2,4-DICHLOROBENZOPHENONE", "inchikey": "VLTYTTRXESKBKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8Cl2O/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8H", "smiles": "Clc1cc(Cl)c(cc1)C(=O)c1ccccc1"}, {"compound_id": 3222882, "pref_name": "N,N'-BIS(1,3-DIMETHYLBUTYLIDENE)-4-METHYLCYCLOHEXANE-1,3-DIAMINE", "inchikey": "XXHWBPRCTBQGPX-UHFFFAOYSA-N", "inchi": "InChI=1/C19H36N2/c1-13(2)10-16(6)20-18-9-8-15(5)19(12-18)21-17(7)11-14(3)4/h13-15,18-19H,8-12H2,1-7H3", "smiles": "N(=C(C)CC(C)C)C1CCC(C)C(N=C(C)CC(C)C)C1"}, {"compound_id": 3444493, "pref_name": "4-(3-OXO-3-(5-(N-PHENETHYLSULFAMOYL)NAPHTHALEN-1-YLAMINO)PROP-1-ENYL)-1,2-PHENYLENE DIACETATE", "inchikey": "SNOAOPNHZBYOGT-BMRADRMJSA-N", "inchi": "InChI=1S/C31H28N2O7S/c1-21(34)39-28-16-14-24(20-29(28)40-22(2)35)15-17-31(36)33-27-12-6-11-26-25(27)10-7-13-30(26)41(37,38)32-19-18-23-8-4-3-5-9-23/h3-17,20,32H,18-19H2,1-2H3,(H,33,36)/b17-15+", "smiles": "CC(=O)Oc1ccc(\\C=C\\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)NCCc4ccccc4)cc1OC(=O)C"}, {"compound_id": 3199199, "pref_name": "ETHYL 6,8-DICHLOROOCTANOATE", "inchikey": "RFYDWSNYTVVKBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3", "smiles": "ClC(CCCCC(=O)OCC)CCCl"}, {"compound_id": 3247267, "pref_name": "2,6-BIS(1-CYCLOHEXEN-1-YL)CYCLOHEXAN-1-ONE", "inchikey": "UXCKNEGQGAKQLT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H26O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h8,10,16-17H,1-7,9,11-13H2", "smiles": "O=C1C(C2=CCCCC2)CCCC1C3=CCCCC3"}, {"compound_id": 3452343, "pref_name": "4-(3-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL-4-METHYLBENZENESULFONATE", "inchikey": "IMANPTWHSJFPGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H22N4O5S/c1-19-11-17-23(18-12-19)40(37,38)39-22-15-13-21(14-16-22)28-32-27-10-6-4-8-25(27)30(36)34(28)33-20(2)31-26-9-5-3-7-24(26)29(33)35/h3-18H,1-2H3", "smiles": "CC1=Nc2ccccc2C(=O)N1N3C(=O)c4ccccc4N=C3c5ccc(OS(=O)(=O)c6ccc(C)cc6)cc5"}, {"compound_id": 3431155, "pref_name": "(S)-3-AMINO-1-(BIPHENYL-4-YL)-4-(1H-IMIDAZOL-4-YL)BUTAN-2-ONE DIHYDROCHLORIDE", "inchikey": "XSOBBCNDWXDGBF-NTEVMMBTSA-N", "inchi": "InChI=1S/C19H19N3O.2ClH/c20-18(11-17-12-21-13-22-17)19(23)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15;;/h1-9,12-13,18H,10-11,20H2,(H,21,22);2*1H/t18-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc2ccc(cc2)c3ccccc3"}, {"compound_id": 3259064, "pref_name": "BISPHENOL A DIGLYCIDYL ETHER", "inchikey": "LCFVJGUPQDGYKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3", "smiles": "CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1"}, {"compound_id": 3223775, "pref_name": "CEFALONIUM", "inchikey": "FMZXNVLFJHCSAF-DNVCBOLYSA-N", "inchi": "InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1", "smiles": "NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc2cccs2)C3=O)C([O-])=O)cc1"}, {"compound_id": 3200958, "pref_name": "2,9-DIMETHYL-6-(1-METHYLETHYL)-1,4-DIOXASPIRO[4.5]DECANE", "inchikey": "MAAGZWWNQQUAPA-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-9(2)12-6-5-10(3)7-13(12)14-8-11(4)15-13/h9-12H,5-8H2,1-4H3", "smiles": "O1CC(OC12CC(C)CCC2C(C)C)C"}, {"compound_id": 3212134, "pref_name": "2,6-DI-TERT-BUTYL-4-(PROP-2-EN-1-YL)PHENOL", "inchikey": "XEDOURVJTJGZAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H26O/c1-8-9-12-10-13(16(2,3)4)15(18)14(11-12)17(5,6)7/h8,10-11,18H,1,9H2,2-7H3", "smiles": "CC(C)(C)C1=CC(CC=C)=CC(=C1O)C(C)(C)C"}, {"compound_id": 3246306, "pref_name": "DIHYDROSPHINGOSINE 1-PHOSPHATE", "inchikey": "YHEDRJPUIRMZMP-ZWKOTPCHSA-N", "inchi": "InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1", "smiles": "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO[P](O)(O)=O"}, {"compound_id": 3240174, "pref_name": "5-ETHYL-1,3-DIGLYCIDYL-5-METHYLHYDANTOIN", "inchikey": "JBBURRWEMSTGIX-UHFFFAOYNA-N", "inchi": "InChI=1S/C12H18N2O4/c1-3-12(2)10(15)13(4-8-6-17-8)11(16)14(12)5-9-7-18-9/h8-9H,3-7H2,1-2H3/t8-,9+,12+/m0/s1", "smiles": "CCC1(C)N(CC2CO2)C(=O)N(CC2CO2)C1=O"}, {"compound_id": 3222229, "pref_name": "PROPYL DECANOATE", "inchikey": "OVFMRFMJVFDSAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h3-12H2,1-2H3", "smiles": "CCCCCCCCCC(=O)OCCC"}, {"compound_id": 3428848, "pref_name": "N-(4-((3-BUTYL-5-(4-METHOXYBENZYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE ", "inchikey": "NODXAMFYUHYYBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H30N8O2S/c1-3-4-9-26-31-34-29(40-19-21-12-16-23(39-2)17-13-21)37(26)18-20-10-14-22(15-11-20)30-28(38)25-8-6-5-7-24(25)27-32-35-36-33-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,38)(H,32,33,35,36)", "smiles": "CCCCc1nnc(SCc2ccc(OC)cc2)n1Cc3ccc(NC(=O)c4ccccc4c5nn[nH]n5)cc3"}, {"compound_id": 3232247, "pref_name": "PROPANE, 1-ETHOXY-", "inchikey": "NVJUHMXYKCUMQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3", "smiles": "CCCOCC"}, {"compound_id": 3193450, "pref_name": "MESURPINE", "inchikey": "REDZESHOHKCYCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2O5S/c1-13(20-11-10-14-4-7-16(26-2)8-5-14)19(23)15-6-9-18(22)17(12-15)21-27(3,24)25/h4-9,12-13,19-23H,10-11H2,1-3H3", "smiles": "[H+].[Cl-].COc1ccc(CCNC(C)C(O)c2ccc(O)c(N[S](C)(=O)=O)c2)cc1"}, {"compound_id": 2124348, "pref_name": "IOPAMIDOL", "inchikey": "XQZXYNRDCRIARQ-LURJTMIESA-N", "inchi": "InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1", "smiles": "C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I"}, {"compound_id": 3233634, "pref_name": "2,3-DIMETHYL-2,3-DIPHENYLBUTANE", "inchikey": "HGTUJZTUQFXBIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22/c1-17(2,15-11-7-5-8-12-15)18(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3", "smiles": "CC(C)(c1ccccc1)C(C)(C)c1ccccc1"}, {"compound_id": 2126560, "pref_name": "ELIGLUSTAT", "inchikey": "FJZZPCZKBUKGGU-AUSIDOKSSA-N", "inchi": "InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1", "smiles": "CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2"}, {"compound_id": 2321605, "pref_name": "CALCIUM PHOSPHATE, TRIBASIC", "inchikey": "QORWJWZARLRLPR-UHFFFAOYSA-H", "inchi": "InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6", "smiles": "O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]"}, {"compound_id": 2130072, "pref_name": "PELITREXOL", "inchikey": "QXOPTIPQEVJERB-JQWIXIFHSA-N", "inchi": "InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1", "smiles": "Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1CNc2nc(N)[nH]c(=O)c2C1"}, {"compound_id": 3212553, "pref_name": "TERT-BUTYL ETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-PROPYLPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "FYIUEUSBPGCPDI-UHFFFAOYSA-N", "inchi": "InChI=1/C18H29NO4/c1-8-10-13-14(16(20)22-9-2)11(3)19-12(4)15(13)17(21)23-18(5,6)7/h13,19H,8-10H2,1-7H3", "smiles": "O=C(OCC)C1=C(NC(=C(C(=O)OC(C)(C)C)C1CCC)C)C"}, {"compound_id": 3428268, "pref_name": "2-(4-CHLOROBENZYL)NAPHTHALEN-1-OL ", "inchikey": "KRHMOUXXYZMTFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13ClO/c18-15-9-5-12(6-10-15)11-14-8-7-13-3-1-2-4-16(13)17(14)19/h1-10,19H,11H2", "smiles": "Oc1c(Cc2ccc(Cl)cc2)ccc3ccccc13"}, {"compound_id": 3201596, "pref_name": "DIETHYLSTILBESTROL DIMETHYL ETHER", "inchikey": "VQOAQMIKPYNCMV-FMQUCBEESA-N", "inchi": "InChI=1S/C20H24O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14H,5-6H2,1-4H3/b20-19+", "smiles": "CC/C(=C(/CC)c1ccc(OC)cc1)/c1ccc(OC)cc1"}, {"compound_id": 3205405, "pref_name": "DIMETHOXYMETHYL(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)SILANE", "inchikey": "FNWFDWVZPJMYPV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13F13O2Si/c1-25-5(26-2)27-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5H,3-4,27H2,1-2H3", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[SiH2]C(OC)OC"}, {"compound_id": 3432727, "pref_name": "(2E)-1-(2'-NAPHTHYL)-3-(3-BROMOPHENYL)-2-PROPEN-1-ONE ", "inchikey": "JJTAXHNHBCCVPQ-DHZHZOJOSA-N", "inchi": "InChI=1S/C19H13BrO/c20-18-7-3-4-14(12-18)8-11-19(21)17-10-9-15-5-1-2-6-16(15)13-17/h1-13H/b11-8+", "smiles": "Brc1cccc(\\C=C\\C(=O)c2ccc3ccccc3c2)c1"}, {"compound_id": 3227676, "pref_name": "2,2'-METHYLENEBIS[1,3-DIOXOLANE-4-BUTANOL]", "inchikey": "NEMCLMHTLVEMKK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O6/c16-7-3-1-5-12-10-18-14(20-12)9-15-19-11-13(21-15)6-2-4-8-17/h12-17H,1-11H2", "smiles": "OCCCCC1OC(OC1)CC2OCC(O2)CCCCO"}, {"compound_id": 3200385, "pref_name": "CYCLOHEXANECARBONITRILE, 1-[(1,1-DIMETHYLETHYL)AZO]-", "inchikey": "QKNQPCLQRXMWJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N3/c1-10(2,3)13-14-11(9-12)7-5-4-6-8-11/h4-8H2,1-3H3/b14-13+", "smiles": "CC(C)(C)N=NC1(CCCCC1)C#N"}, {"compound_id": 3218517, "pref_name": "M-XYLYL CHLORIDE", "inchikey": "LZBOHNCMCCSTJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9Cl/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3", "smiles": "Cc1cccc(CCl)c1"}, {"compound_id": 3234737, "pref_name": "BENZYL[2-(DODECYLAMINO)-2-OXOETHYL]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "COLOBWZNRYGBRU-UHFFFAOYSA-N", "inchi": "InChI=1/C23H40N2O.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-24-23(26)21-25(2,3)20-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H", "smiles": "[Cl-].O=C(NCCCCCCCCCCCC)C[N+](C)(C)CC=1C=CC=CC1"}, {"compound_id": 3206534, "pref_name": "1,1'-(5-METHYL-1,3-PHENYLENE)BIS-1H-PYRROLE-2,5-DIONE", "inchikey": "VZAIEIIAJMQYPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O4/c1-9-6-10(16-12(18)2-3-13(16)19)8-11(7-9)17-14(20)4-5-15(17)21/h2-8H,1H3", "smiles": "Cc1cc(cc(c1)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O"}, {"compound_id": 3195901, "pref_name": "BORON NITRIDE", "inchikey": "PZNSFCLAULLKQX-UHFFFAOYSA-N", "inchi": "InChI=1/BN/c1-2", "smiles": "B#N"}, {"compound_id": 3444035, "pref_name": "(E)-N-(2-(4-AMINOPHENYL)-2-HYDROXYETHYL)-3-(4-METHOXYPHENYL)ACRYLAMIDE", "inchikey": "WGTPXKYBIRCTFA-NYYWCZLTSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-23-16-9-2-13(3-10-16)4-11-18(22)20-12-17(21)14-5-7-15(19)8-6-14/h2-11,17,21H,12,19H2,1H3,(H,20,22)/b11-4+", "smiles": "COc1ccc(\\C=C\\C(=O)NCC(O)c2ccc(N)cc2)cc1"}, {"compound_id": 3254149, "pref_name": ".ALPHA.,.ALPHA.,.ALPHA.-TRICHLORO-P-HYDROXYACETANILIDE", "inchikey": "NTYKIFFNZLTOFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl3NO2/c9-8(10,11)7(14)12-5-1-3-6(13)4-2-5/h1-4,13H,(H,12,14)", "smiles": "Oc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1"}, {"compound_id": 3443314, "pref_name": "2-METHOXY-4-((PYRIDIN-3-YLMETHYLIMINO)METHYL)PHENOL", "inchikey": "RUXYHBIOGDXNDM-LZYBPNLTSA-N", "inchi": "InChI=1S/C14H14N2O2/c1-18-14-7-11(4-5-13(14)17)8-16-10-12-3-2-6-15-9-12/h2-9,17H,10H2,1H3/b16-8+", "smiles": "COc1cc(\\C=N\\Cc2cccnc2)ccc1O"}, {"compound_id": 3434398, "pref_name": "(1S,2S,3S,5AS,10AR)-1,10A-DIHYDROXY-6'-METHOXY-3-(2-METHYLPROP-1-ENYL)-5A,6,7,8-TETRAHYDRO-1H-SPIRO[DIPYRROLO[1,2-A:1',2'-D]PYRAZINE-2,2'-INDOLINE]-3',5,10(3H,10AH)-TRIONE", "inchikey": "XPLQKNTVQRYSHU-CTSLQZMRSA-N", "inchi": "InChI=1S/C22H25N3O6/c1-11(2)9-16-21(17(26)13-7-6-12(31-3)10-14(13)23-21)19(28)22(30)20(29)24-8-4-5-15(24)18(27)25(16)22/h6-7,9-10,15-16,19,23,28,30H,4-5,8H2,1-3H3/t15-,16-,19-,21+,22+/m0/s1", "smiles": "COc1ccc2C(=O)[C@@]3(Nc2c1)[C@H](O)[C@]4(O)N([C@H]3C=C(C)C)C(=O)[C@@H]5CCCN5C4=O"}, {"compound_id": 3210610, "pref_name": "2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-ONE", "inchikey": "FZHZQHNKCPJTNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14)", "smiles": "O=C1NCCc2c1[nH]c1c2cccc1"}, {"compound_id": 3240000, "pref_name": "2-(3-CHLORO-4-TOLUOYL)BENZOIC ACID", "inchikey": "UIABSHHBLMGEQI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11ClO3/c1-9-6-7-10(8-13(9)16)14(17)11-4-2-3-5-12(11)15(18)19/h2-8H,1H3,(H,18,19)", "smiles": "O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(C(Cl)=C2)C"}, {"compound_id": 3230013, "pref_name": "1,1,2,2-TETRAHYDROPERFLUOROHEXADECYL ACRYLATE", "inchikey": "KLOHTAIHCCMZIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H7F29O2/c1-2-5(49)50-4-3-6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)16(40,41)17(42,43)18(44,45)19(46,47)48/h2H,1,3-4H2", "smiles": "C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)C=C"}, {"compound_id": 3196265, "pref_name": "MC-LNFK", "inchikey": "OAOHFDVVSNPTDA-AGMMBEPNSA-N", "inchi": "InChI=1S/C54H72N8O14/c1-29(2)24-41-52(71)61-46(54(74)75)33(6)48(67)59-42(27-43(64)37-18-14-15-19-39(37)55-28-63)51(70)57-38(21-20-30(3)25-31(4)44(76-10)26-36-16-12-11-13-17-36)32(5)47(66)58-40(53(72)73)22-23-45(65)62(9)35(8)50(69)56-34(7)49(68)60-41/h11-21,25,28-29,31-34,38,40-42,44,46H,8,22-24,26-27H2,1-7,9-10H3,(H,55,63)(H,56,69)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H,61,71)(H,72,73)(H,74,75)/b21-20+,30-25+/t31-,32-,33-,34+,38-,40+,41-,42-,44-,46+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CC(C(C=CC=C3)=C3NC=O)=O)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CC(C)C)=O)=O)=O)=O"}, {"compound_id": 3428884, "pref_name": "5-(4-METHANESULFONYL-PHENYL)-6-PHENYL-2-VINYL-THIAZOLO[3,2-B][1,2,4]TRIAZOLE ", "inchikey": "NDKYEPMSJMCRHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N3O2S2/c1-3-16-20-19-22(21-16)17(13-7-5-4-6-8-13)18(25-19)14-9-11-15(12-10-14)26(2,23)24/h3-12H,1H2,2H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2sc3nc(C=C)nn3c2c4ccccc4"}, {"compound_id": 3438250, "pref_name": "3,5-BIS(4-FLOUROPHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "UKWYTWNGXNFWRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F2N2/c22-17-10-6-15(7-11-17)20-14-21(16-8-12-18(23)13-9-16)25(24-20)19-4-2-1-3-5-19/h1-13,21H,14H2", "smiles": "Fc1ccc(cc1)C2CC(=NN2c3ccccc3)c4ccc(F)cc4"}, {"compound_id": 3198984, "pref_name": "PYRAZOLE, 4-CHLORO-3-METHYL-", "inchikey": "LCDKUXJKMAFCTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)", "smiles": "Cc1n[nH]cc1Cl"}, {"compound_id": 3435881, "pref_name": "6-BROMO-3-(4-(3-CHLORO-2-(4-METHOXYPHENYL)-4-OXOAZETIDIN-1-YL)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "DADDXQFCDGBGQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H26BrCl3N4O3/c1-48-26-16-9-21(10-17-26)35-33(41)37(47)45(35)25-14-12-24(13-15-25)44-32(42-31-18-11-23(38)20-27(31)36(44)46)19-22-5-2-3-8-30(22)43-34-28(39)6-4-7-29(34)40/h2-18,20,33,35,43H,19H2,1H3", "smiles": "COc1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl"}, {"compound_id": 3432842, "pref_name": "TILIACORININE", "inchikey": "DQIJJKSVYLLDQW-NSOVKSMOSA-N", "inchi": "InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1", "smiles": "COc1cc2CCN(C)[C@H]3Cc4ccc(OC)c(c4)c5cc(C[C@@H]6N(C)CCc7cc8Oc1c(Oc8cc67)c23)ccc5O"}, {"compound_id": 3248767, "pref_name": "1,3,4-TRIPHENYL-1H-PYRAZOLE-5-ACETONITRILE", "inchikey": "JKISWSOCTWDLSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N3/c24-17-16-21-22(18-10-4-1-5-11-18)23(19-12-6-2-7-13-19)25-26(21)20-14-8-3-9-15-20/h1-15H,16H2", "smiles": "N#CCc1c(c(nn1c1ccccc1)c1ccccc1)c1ccccc1"}, {"compound_id": 3197434, "pref_name": "ORAZIPONE", "inchikey": "CAWYWWPWSAMGBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O4S/c1-9(14)13(10(2)15)8-11-4-6-12(7-5-11)18(3,16)17/h4-8H,1-3H3", "smiles": "CC(=O)C(=Cc1ccc(cc1)[S](C)(=O)=O)C(C)=O"}, {"compound_id": 3237191, "pref_name": "4-BROMO-2-CHLORO-A,A,A-TRIFLUOROTOLUENE", "inchikey": "FJANWAMBKVZTRG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3BrClF3/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H", "smiles": "FC(F)(F)C1=CC=C(Br)C=C1Cl"}, {"compound_id": 3436577, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(4-BROMOPHENYL)UREA", "inchikey": "GXFCWCBASOVEEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrN3OS/c15-9-5-7-10(8-6-9)16-13(19)18-14-17-11-3-1-2-4-12(11)20-14/h1-8H,(H2,16,17,18,19)", "smiles": "Brc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1"}, {"compound_id": 3452112, "pref_name": "4-ISOPROPYLPHENYL 1-BENZYL-3-(4-METHYLPHENYL)-1HPYRAZOLE-5-CARBOXYLATE", "inchikey": "ZPLKWKDCQIUZOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N2O2/c1-19(2)22-13-15-24(16-14-22)31-27(30)26-17-25(23-11-9-20(3)10-12-23)28-29(26)18-21-7-5-4-6-8-21/h4-17,19H,18H2,1-3H3", "smiles": "CC(C)c1ccc(OC(=O)c2cc(nn2Cc3ccccc3)c4ccc(C)cc4)cc1"}, {"compound_id": 3218876, "pref_name": "2-METHYLPENTANE-2,4-DIYL DIACETATE", "inchikey": "PTPLKZHLDXVIBT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O4/c1-7(13-8(2)11)6-10(4,5)14-9(3)12/h7H,6H2,1-5H3", "smiles": "O=C(OC(C)CC(OC(=O)C)(C)C)C"}, {"compound_id": 3452347, "pref_name": "2-(2,4-DINITROPHENYLHYDRAZINYLIDINE)-5-(PYRIDIN-2-YLMETHYLIDENE)-1,3-THIAZOLIDIN-4-ONE", "inchikey": "XYFGFYWMLFDIRD-QPEQYQDCSA-N", "inchi": "InChI=1S/C15H10N6O5S/c22-14-13(7-9-3-1-2-6-16-9)27-15(17-14)19-18-11-5-4-10(20(23)24)8-12(11)21(25)26/h1-8,18H,(H,17,19,22)/b13-7-", "smiles": "[O-][N+](=O)c1ccc(N\\N=C\\2/NC(=O)\\C(=C\\c3ccccn3)\\S2)c(c1)[N+](=O)[O-]"}, {"compound_id": 3245422, "pref_name": "4-ACETOXY-3,5-DIBROMOBENZONITRILE", "inchikey": "FZCAJMPJPVJNPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5Br2NO2/c1-5(13)14-9-7(10)2-6(4-12)3-8(9)11/h2-3H,1H3", "smiles": "CC(=O)Oc1c(Br)cc(cc1Br)C#N"}, {"compound_id": 3248080, "pref_name": "3,6,9-TRIMETHYLOCTAHYDRO-12H-3,12-EPOXYPYRANO[4,3-J][1,2]BENZODIOXEPIN-10(3H)-ONE", "inchikey": "BLUAFEHZUWYNDE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3", "smiles": "CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C23OO4"}, {"compound_id": 3262310, "pref_name": "CI-1029", "inchikey": "ZUBPKHVCBGWWGO-NDEPHWFRSA-N", "inchi": "InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,30-31H,11-12,15-16,29H2,1-6H3/t28-/m0/s1", "smiles": "CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)N)C(C)C)O"}, {"compound_id": 3214411, "pref_name": "7H-[1]BENZOPYRANO[3',2':3,4]PYRIDO[1,2-A]BENZIMIDAZOLE-6-CARBONITRILE, 3-(DIETHYLAMINO)-7-OXO-", "inchikey": "UTTFXJZCRVZYQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N4O2/c1-3-26(4-2)15-10-9-14-11-16-21(29-20(14)12-15)17(13-24)23(28)27-19-8-6-5-7-18(19)25-22(16)27/h5-12H,3-4H2,1-2H3", "smiles": "CCN(CC)c1cc2c(cc1)cc1c3nc4ccccc4n3c(=O)c(C#N)c1o2"}, {"compound_id": 3245039, "pref_name": "ECABAPIDE", "inchikey": "JTAGHJPZEDNHHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O4/c1-21-20(25)15-5-4-6-16(12-15)23-13-19(24)22-10-9-14-7-8-17(26-2)18(11-14)27-3/h4-8,11-12,23H,9-10,13H2,1-3H3,(H,21,25)(H,22,24)", "smiles": "CN=C(c1cccc(c1)NCC(=NCCc1ccc(c(c1)OC)OC)O)O"}, {"compound_id": 3218283, "pref_name": "BENZALDEHYDE, 3,4-DIHYDROXY-5-METHOXY-", "inchikey": "RRKMWVISRMWBAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-4,10-11H,1H3", "smiles": "COc1c(O)c(O)cc(C=O)c1"}, {"compound_id": 3197565, "pref_name": "HEXAHYDRO-3,6-DIMETHYL-2(3H)-BENZOFURANONE", "inchikey": "JUQVUJDOJVCSBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O2/c1-6-3-4-8-7(2)12-10(11)9(8)5-6/h6-9H,3-5H2,1-2H3", "smiles": "CC1CCC2C(OC(=O)C2C1)C"}, {"compound_id": 3426951, "pref_name": "5-[BENZYL-((E)-6,6-DIMETHYL-HEPT-2-EN-4-YNYL)-AMINO]-3,4-DIHYDRO-1H-QUINOLIN-2-ONE ", "inchikey": "FVAXDXPISQRVFR-WEVVVXLNSA-N", "inchi": "InChI=1S/C25H28N2O/c1-25(2,3)17-8-5-9-18-27(19-20-11-6-4-7-12-20)23-14-10-13-22-21(23)15-16-24(28)26-22/h4-7,9-14H,15-16,18-19H2,1-3H3,(H,26,28)/b9-5+", "smiles": "CC(C)(C)C#C\\C=C\\CN(Cc1ccccc1)c2cccc3NC(=O)CCc23"}, {"compound_id": 3201901, "pref_name": "NICKEL, BIS[1-[4-(DIETHYLAMINO)PHENYL] -2-PHENYL-1,2-ETHENEDITHIOLATO(2-)-S,S]-", "inchikey": "RRZUMDKJMCITJG-PTZSQULPSA-J", "inchi": "InChI=1S/2C18H21NS2.Ni/c2*1-3-19(4-2)16-12-10-15(11-13-16)18(21)17(20)14-8-6-5-7-9-14;/h2*5-13,20-21H,3-4H2,1-2H3;/q;;+4/p-4/b2*18-17-;", "smiles": "[Ni]|1|2(|[S-]C(=C([S-]|1)c3ccc(cc3)N(CC)CC)c4ccccc4)|[S-]C(=C([S-]|2)c5ccc(cc5)N(CC)CC)c6ccccc6"}, {"compound_id": 2124897, "pref_name": "PAROXETINE MESYLATE", "inchikey": "SHIJTGJXUHTGGZ-RVXRQPKJSA-N", "inchi": "InChI=1S/C19H20FNO3.CH4O3S/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;1-5(2,3)4/h1-6,9,14,17,21H,7-8,10-12H2;1H3,(H,2,3,4)/t14-,17-;/m0./s1", "smiles": "CS(=O)(=O)O.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1"}, {"compound_id": 3257616, "pref_name": "TRICHLOROFLUOROETHYLENE", "inchikey": "LFMIQNJMJJKICW-UHFFFAOYSA-N", "inchi": "InChI=1/C2Cl3F/c3-1(4)2(5)6", "smiles": "FC(Cl)=C(Cl)Cl"}, {"compound_id": 3230443, "pref_name": "4-CHLORO-3-ETHYLPHENOL", "inchikey": "DVKVZPIRWWREJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO/c1-2-6-5-7(10)3-4-8(6)9/h3-5,10H,2H2,1H3", "smiles": "CCc1c(Cl)ccc(O)c1"}, {"compound_id": 3195119, "pref_name": "2-PHENYLBUTYRYL CHLORIDE", "inchikey": "QGXMHCMPIAYMGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3", "smiles": "CCC(C(Cl)=O)c1ccccc1"}, {"compound_id": 3246678, "pref_name": "C17 ALKYL POLYGLYCOSIDE", "inchikey": "WPEOSFDPNQGBCR-HZQGQDIUSA-N", "inchi": "InChI=1S/C23H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-23-22(27)21(26)20(25)19(18-24)29-23/h19-27H,2-18H2,1H3/t19-,20-,21+,22-,23?/m1/s1", "smiles": "CCCCCCCCCCCCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3255872, "pref_name": "C9 ALCOHOL, PREDOMINATELY LINEAR, 1 EO", "inchikey": "IVVIWWSNOHDUFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O2/c1-2-3-4-5-6-7-8-10-13-11-9-12/h12H,2-11H2,1H3", "smiles": "OCCOCCCCCCCCC"}, {"compound_id": 3452735, "pref_name": "3-(4-(5-PHENOXYPENTYL)PIPERAZIN-1-YL)PROPAN-1-AMINE HYDROCHLORIDE", "inchikey": "FGBJZDNQYNUTRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H31N3O.ClH/c19-10-7-12-21-15-13-20(14-16-21)11-5-2-6-17-22-18-8-3-1-4-9-18;/h1,3-4,8-9H,2,5-7,10-17,19H2;1H", "smiles": "Cl.NCCCN1CCN(CCCCCOc2ccccc2)CC1"}, {"compound_id": 3448993, "pref_name": "N-(4-CHLOROPHENYL)-3,4,5,6-TETRAHYDROISOPTHALIMIDE", "inchikey": "SXRYBRGSLQSIIS-SSZFMOIBSA-N", "inchi": "InChI=1S/C14H12ClNO2/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)14(17)18-13/h5-8H,1-4H2/b16-13-", "smiles": "Clc1ccc(cc1)\\N=C\\2/OC(=O)C3=C2CCCC3"}, {"compound_id": 3200953, "pref_name": "CHLORFENPROP-METHYL", "inchikey": "YJKIALIXRCSISK-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H10Cl2O2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3/t9-/m0/s1", "smiles": "COC(=O)C(Cl)Cc1ccc(Cl)cc1"}, {"compound_id": 3230285, "pref_name": "2,2'-THIOBIS(6-TERT-BUTYL-3,4-XYLENOL)", "inchikey": "VHPXGAUSWUFUPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34O2S/c1-13-11-17(23(5,6)7)19(25)21(15(13)3)27-22-16(4)14(2)12-18(20(22)26)24(8,9)10/h11-12,25-26H,1-10H3", "smiles": "Cc1cc(c(O)c(Sc2c(C)c(C)cc(c2O)C(C)(C)C)c1C)C(C)(C)C"}, {"compound_id": 3225416, "pref_name": "5-METHYL 3-PHENYLPROPYL 5-CARBOXYLATO-A-CYANO-1,3,3-TRIMETHYLINDOLINE-&LT", "inchikey": "PTQRSTLQMHJFDC-UHFFFAOYSA-N", "inchi": "InChI=1/C27H28N2O4/c1-27(2)22-17-20(25(30)32-4)12-14-23(22)29(3)24(27)15-13-21(18-28)26(31)33-16-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-15,17H,8,11,16H2,1-4H3", "smiles": "N#CC(=CC=C1N(C2=CC=C(C=C2C1(C)C)C(=O)OC)C)C(=O)OCCCC=3C=CC=CC3"}, {"compound_id": 3439155, "pref_name": "7-{4-[4-(3-CHLORO-PHENYL)-PIPERAZIN-1-YL]-6-PHENYLAMINO-[1,3,5]TRIAZIN-2-YLOXY}-4-METHYL-CHROMEN-2-ONE", "inchikey": "WHHBXKFRYSIFND-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H25ClN6O3/c1-19-16-26(37)39-25-18-23(10-11-24(19)25)38-29-33-27(31-21-7-3-2-4-8-21)32-28(34-29)36-14-12-35(13-15-36)22-9-5-6-20(30)17-22/h2-11,16-18H,12-15H2,1H3,(H,31,32,33,34)", "smiles": "CC1=CC(=O)Oc2cc(Oc3nc(Nc4ccccc4)nc(n3)N5CCN(CC5)c6cccc(Cl)c6)ccc12"}, {"compound_id": 3443229, "pref_name": "1-CYCLOPROPYL-7-(4-ISOPROPYLPIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "GNGSNXRKQNDVDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O3/c1-13(2)21-7-9-22(10-8-21)15-5-6-16-18(11-15)23(14-3-4-14)12-17(19(16)24)20(25)26/h5-6,11-14H,3-4,7-10H2,1-2H3,(H,25,26)", "smiles": "CC(C)N1CCN(CC1)c2ccc3C(=O)C(=CN(C4CC4)c3c2)C(=O)O"}, {"compound_id": 3433112, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-1-(2-NITROPHENYL)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "SPTVGSBUFKGQLB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26FN5O4S/c1-15-12-13-18(14-20(15)26)30(25(33)23-16(2)28-29-36-23)22(19-10-6-7-11-21(19)31(34)35)24(32)27-17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9H2,1-2H3,(H,27,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccccc3[N+](=O)[O-])C(=O)c4snnc4C"}, {"compound_id": 3244866, "pref_name": "4-((2-HYDROXYETHYL)AMINO)-3-NITROPHENOL", "inchikey": "UXKLYBMQAHYULT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O4/c11-4-3-9-7-2-1-6(12)5-8(7)10(13)14/h1-2,5,9,11-12H,3-4H2", "smiles": "OCCNc1ccc(O)cc1[N+]([O-])=O"}, {"compound_id": 3248972, "pref_name": "3-HYDROXYPYRIDINE-2-METHANOL", "inchikey": "ZJRBRKUGRKKZOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2/c8-4-5-6(9)2-1-3-7-5/h1-3,8-9H,4H2", "smiles": "OCc1ncccc1O"}, {"compound_id": 3204477, "pref_name": "2,4,8,10-TETRAOXA-3,9-DIPHOSPHASPIRO[5.5]UNDECANE, 3,9-BIS[3-BROMO-2,2-BIS(BROMOMETHYL)PROPOXY]-, 3,9-DIOXIDE", "inchikey": "UASQAKNFTHVEDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24Br6O8P2/c16-1-13(2-17,3-18)7-24-30(22)26-9-15(10-27-30)11-28-31(23,29-12-15)25-8-14(4-19,5-20)6-21/h1-12H2/t15-,30-,31-/m1/s1", "smiles": "BrCC(CBr)(CBr)COP1(=O)OCC2(CO1)COP(=O)(OCC(CBr)(CBr)CBr)OC2"}, {"compound_id": 3202347, "pref_name": "DIISOTHIOCYANATODIMETHYLSILANE", "inchikey": "WCCKEPKWCKHBLU-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6N2S2Si/c1-9(2,5-3-7)6-4-8/h1-2H3", "smiles": "S=C=N[Si](N=C=S)(C)C"}, {"compound_id": 3438386, "pref_name": "(R)-N-((9-(2,5-DIOXO-4-(PHENYLAMINO)-2,5-DIHYDRO-1H-PYRROL-3-YL)-2,3-DIHYDRO-1H-PYRROLO[1,2-A]INDOL-2-YL)METHYL)ACETAMIDE", "inchikey": "QOHMRHGCUGRDAJ-OAHLLOKOSA-N", "inchi": "InChI=1S/C24H22N4O3/c1-14(29)25-12-15-11-19-20(17-9-5-6-10-18(17)28(19)13-15)21-22(24(31)27-23(21)30)26-16-7-3-2-4-8-16/h2-10,15H,11-13H2,1H3,(H,25,29)(H2,26,27,30,31)/t15-/m1/s1", "smiles": "CC(=O)NC[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc5n2C1"}, {"compound_id": 3252687, "pref_name": "1,3-DICHLORO-2,4,5,6-TETRAFLUOROBENZENE", "inchikey": "LFIJIYWQWRQWQC-UHFFFAOYSA-N", "inchi": "InChI=1/C6Cl2F4/c7-1-3(9)2(8)5(11)6(12)4(1)10", "smiles": "FC=1C(F)=C(Cl)C(F)=C(Cl)C1F"}, {"compound_id": 2126139, "pref_name": "CARBIMAZOLE", "inchikey": "CFOYWRHIYXMDOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3", "smiles": "CCOC(=O)n1ccn(C)c1=S"}, {"compound_id": 3245869, "pref_name": "3-(3-HYDROXYPROPYL)-2-[3-[3-(3-HYDROXYPROPYL)-5-METHOXY-3H-BENZOTHIAZOL-2-YLIDENE]-2-METHYLPROP-1-ENYL]-5-METHOXYBENZOTHIAZOLIUM BROMIDE", "inchikey": "QEKPQVSDOJGSHZ-UHFFFAOYSA-M", "inchi": "InChI=1/C26H31N2O4S2.BrH/c1-18(14-25-27(10-4-12-29)21-16-19(31-2)6-8-23(21)33-25)15-26-28(11-5-13-30)22-17-20(32-3)7-9-24(22)34-26;/h6-9,14-17,29-30H,4-5,10-13H2,1-3H3;1H/q+1;/p-1", "smiles": "[Br-].OCCC[n+]3c4cc(OC)ccc4sc3C=C(C)C=C2Sc1ccc(cc1N2CCCO)OC"}, {"compound_id": 3454523, "pref_name": "N-(2-TRIFLUOROMETHYL-4-CHLOROPHENYL)-2-(2-TRIFLUOROMETHYL-4-CHLOROPHENYLAMINO)-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "CIOAFGWGMLVHNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18Cl2F6N2O3S/c1-20(2)9-17(31-15-5-3-11(23)7-13(15)21(25,26)27)19(18(33)10-20)36(34,35)32-16-6-4-12(24)8-14(16)22(28,29)30/h3-8,31-32H,9-10H2,1-2H3", "smiles": "CC1(C)CC(=O)C(=C(C1)Nc2ccc(Cl)cc2C(F)(F)F)S(=O)(=O)Nc3ccc(Cl)cc3C(F)(F)F"}, {"compound_id": 3459717, "pref_name": "2-(METHYLAMINO)-N'-(PYRIDIN-3-YLMETHYLENE)NICOTINOHYDRAZIDE", "inchikey": "DYLZTUJUJWUIRS-RQZCQDPDSA-N", "inchi": "InChI=1S/C13H13N5O/c1-14-12-11(5-3-7-16-12)13(19)18-17-9-10-4-2-6-15-8-10/h2-9H,1H3,(H,14,16)(H,18,19)/b17-9+", "smiles": "CNc1ncccc1C(=O)N\\N=C\\c2cccnc2"}, {"compound_id": 3213091, "pref_name": "DI-TERT-BUTYL HYDROGEN PHOSPHATE", "inchikey": "YEWZQCDRZRYAEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O4P/c1-7(2,3)11-13(9,10)12-8(4,5)6/h1-6H3,(H,9,10)", "smiles": "CC(C)(C)OP(O)(=O)OC(C)(C)C"}, {"compound_id": 3239588, "pref_name": "BENZO[F]QUINOLINE, 3-METHYL-", "inchikey": "SUHRSZJZYUCLOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N/c1-10-6-8-13-12-5-3-2-4-11(12)7-9-14(13)15-10/h2-9H,1H3", "smiles": "Cc1nc2c(cc1)c1c(cccc1)cc2"}, {"compound_id": 2124583, "pref_name": "MEPENZOLATE BROMIDE", "inchikey": "JRRNZNSGDSFFIR-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1", "smiles": "C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]"}, {"compound_id": 3223391, "pref_name": "ALPHA-DEHYDROBIOTIN", "inchikey": "NZERRTYPTPRCIR-ARSLAPBQSA-N", "inchi": "InChI=1S/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h2,4,6-7,9H,1,3,5H2,(H,13,14)(H2,11,12,15)/b4-2+/t6-,7-,9-/m0/s1", "smiles": "OC(=O)C=CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12"}, {"compound_id": 3235187, "pref_name": "4-[4-[[1-(4-CARBOXYPHENYL)-1,5-DIHYDRO-3-METHYL-5-OXO-4H-PYRAZOLE-4-YLIDENE]METHYL]-5-HYDROXY-3-METHYL-1H-PYRAZOLE-1-YL]BENZOIC ACID", "inchikey": "WSODZNOMMOAGJD-UHFFFAOYSA-N", "inchi": "InChI=1/C23H18N4O6/c1-12-18(20(28)26(24-12)16-7-3-14(4-8-16)22(30)31)11-19-13(2)25-27(21(19)29)17-9-5-15(6-10-17)23(32)33/h3-11,28H,1-2H3,(H,30,31)(H,32,33)", "smiles": "O=C(O)C1=CC=C(C=C1)N2N=C(C(=CC3=C(O)N(N=C3C)C4=CC=C(C=C4)C(=O)O)C2=O)C"}, {"compound_id": 3235877, "pref_name": "TNBS", "inchikey": "NHJVRSWLHSJWIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)", "smiles": "OS(=O)(=O)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3253579, "pref_name": "4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-ACETIC ACID", "inchikey": "BQPLZHXIWFVFRH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H10N2O6S/c14-10-5-7(6-11(15)16)12-13(10)8-1-3-9(4-2-8)20(17,18)19/h1-4H,5-6H2,(H,15,16)(H,17,18,19)", "smiles": "O=C(O)CC1=NN(C(=O)C1)C2=CC=C(C=C2)S(=O)(=O)O"}, {"compound_id": 3243298, "pref_name": "[1,1'-BIPHENYL]-3,4'-DICARBOXYLIC ACID, DIMETHYL ESTER", "inchikey": "WECHJLDENFZQRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-19-15(17)12-8-6-11(7-9-12)13-4-3-5-14(10-13)16(18)20-2/h3-10H,1-2H3", "smiles": "COC(=O)c1ccc(cc1)c1cc(ccc1)C(=O)OC"}, {"compound_id": 2319246, "pref_name": "ARTEROLANE", "inchikey": "ZNEZSLAXOUSCDT-KDJJSNTDSA-N", "inchi": "InChI=1S/C22H36N2O4.C7H8O3S/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15;1-6-2-4-7(5-3-6)11(8,9)10/h14-18H,3-13,23H2,1-2H3,(H,24,25);2-5H,1H3,(H,8,9,10)/t14-,15?,16?,17?,18?,21+,22-;", "smiles": "CC(C)(N)CNC(=O)C[C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3.Cc1ccc(S(=O)(=O)O)cc1"}, {"compound_id": 2321777, "pref_name": "SAFOTIBANT", "inchikey": "AMTQCENHQIDBHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)", "smiles": "COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1"}, {"compound_id": 3194558, "pref_name": "ANDROST-4-ENE-3,6,17-TRIONE", "inchikey": "PJMNEPMSGCRSRC-IEVKOWOJSA-N", "inchi": "InChI=1S/C19H24O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14H,3-8,10H2,1-2H3/t12-,13-,14-,18+,19-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O"}, {"compound_id": 3241129, "pref_name": "DICHLORO-5,12-DIHYDROQUINO[2,3-B]ACRIDINE-7,14-DIONE", "inchikey": "JMEWGCRUPXQFQL-UHFFFAOYSA-N", "inchi": "InChI=1/C20H10Cl2N2O2/c21-12-5-6-14-17(18(12)22)20(26)11-8-15-10(7-16(11)24-14)19(25)9-3-1-2-4-13(9)23-15/h1-8H,(H,23,25)(H,24,26)", "smiles": "O=C1C=2C=CC=CC2NC3=CC=4C(=O)C5=C(Cl)C(Cl)=CC=C5NC4C=C13"}, {"compound_id": 3200133, "pref_name": "BUTANE, 1-CHLORO-4-IODO-", "inchikey": "JXOSPTBRSOYXGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8ClI/c5-3-1-2-4-6/h1-4H2", "smiles": "ClCCCCI"}, {"compound_id": 2127695, "pref_name": "PARECOXIB SODIUM", "inchikey": "HQPVVKXJNZEAFW-UHFFFAOYSA-M", "inchi": "InChI=1S/C19H18N2O4S.Na/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15;/h4-12H,3H2,1-2H3,(H,21,22);/q;+1/p-1", "smiles": "CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1.[Na+]"}, {"compound_id": 3443949, "pref_name": "2-(BENZYLTHIO)-5-(2-PHENYLQUINOLIN-4-YL)-1,3,4-OXADIAZOLE", "inchikey": "PDDNAAPCOBRQSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17N3OS/c1-3-9-17(10-4-1)16-29-24-27-26-23(28-24)20-15-22(18-11-5-2-6-12-18)25-21-14-8-7-13-19(20)21/h1-15H,16H2", "smiles": "C(Sc1oc(nn1)c2cc(nc3ccccc23)c4ccccc4)c5ccccc5"}, {"compound_id": 3262272, "pref_name": "PENTABORANE(9)", "inchikey": "XPIBKKWNZBDJNI-UHFFFAOYSA-N", "inchi": "InChI=1S/B5H9/c6-2-1-3(2,6)5(1,8-3)4(1,2,7-2)9-5/h1-5H", "smiles": "[H][B]123[B]456([H])[H][B]141([H])[H][B]211([H])[H][B]351([H])[H]6"}, {"compound_id": 3224302, "pref_name": "5-(THIOPHEN-2-YL)NICOTINIC ACID", "inchikey": "DFWKRZGYBOVSKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO2S/c12-10(13)8-4-7(5-11-6-8)9-2-1-3-14-9/h1-6H,(H,12,13)", "smiles": "C1=CSC(=C1)C2=CC(=CN=C2)C(=O)O"}, {"compound_id": 3247953, "pref_name": "TRISODIUM 5-AMINO-3-[[4'-[(7-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO][1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "FKVXIGHJGBQFIH-UHFFFAOYSA-K", "inchi": "InChI=1/C32H24N6O11S3.3Na/c33-20-6-1-18-12-26(51(44,45)46)29(31(39)24(18)14-20)37-35-21-7-2-16(3-8-21)17-4-9-22(10-5-17)36-38-30-27(52(47,48)49)13-19-11-23(50(41,42)43)15-25(34)28(19)32(30)40;;;/h1-15,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(N)C=2C(C1)=CC(=C(N=NC3=CC=C(C=C3)C4=CC=C(N=NC5=C(O)C6=CC(N)=CC=C6C=C5S(=O)(=O)[O-])C=C4)C2O)S(=O)(=O)[O-]"}, {"compound_id": 3240999, "pref_name": "N-NITROSOMORPHOLINE", "inchikey": "ZKXDGKXYMTYWTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2", "smiles": "O=NN1CCOCC1"}, {"compound_id": 3448925, "pref_name": "ALLYLEUGENOL", "inchikey": "PZIDPPUQPLILNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O2/c1-4-6-11-7-8-12(15-9-5-2)13(10-11)14-3/h4-5,7-8,10H,1-2,6,9H2,3H3", "smiles": "COc1cc(CC=C)ccc1OCC=C"}, {"compound_id": 3209703, "pref_name": "ITAMELINE", "inchikey": "CTVQNEVLCGSTKL-CXUHLZMHSA-N", "inchi": "InChI=1S/C14H15ClN2O3/c1-19-16-9-11-3-2-8-17(10-11)14(18)20-13-6-4-12(15)5-7-13/h3-7,9H,2,8,10H2,1H3/b16-9+", "smiles": "CO/N=C/C1=CCCN(C1)C(=O)Oc2ccc(Cl)cc2"}, {"compound_id": 3432595, "pref_name": "BUPROFEZIN", "inchikey": "PRLVTUNWOQKEAI-VKAVYKQESA-N", "inchi": "InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-", "smiles": "CC(C)N1\\C(=N\\C(C)(C)C)\\SCN(C1=O)c2ccccc2"}, {"compound_id": 3255586, "pref_name": "SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 3',6'-DICHLORO-", "inchikey": "LNBKJWCRFAZVLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10Cl2O3/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10H", "smiles": "Clc1cc2c(cc1)C1(OC(=O)c3c1cccc3)c1ccc(Cl)cc1O2"}, {"compound_id": 3453358, "pref_name": "N-(2-CHLORO-4-NITROPHENYL)-4-METHYL-3-NITROBENZENESULFONAMIDE", "inchikey": "BAHGPVCYQCDDOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClN3O6S/c1-8-2-4-10(7-13(8)17(20)21)24(22,23)15-12-5-3-9(16(18)19)6-11(12)14/h2-7,15H,1H3", "smiles": "Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]"}, {"compound_id": 3202079, "pref_name": "1-PROPANONE, 1-(4-DODECYLPHENYL)-2-HYDROXY-2-METHYL-", "inchikey": "MLKIVXXYTZKNMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)21(23)22(2,3)24/h15-18,24H,4-14H2,1-3H3", "smiles": "CCCCCCCCCCCCc1ccc(cc1)C(=O)C(C)(C)O"}, {"compound_id": 3256663, "pref_name": "(Z)-7-[3-(BENZENESULFONAMIDO)-6-HYDROXY-2-BICYCLO[2.2.1]HEPTANYL]HEPT-5-ENOIC ACID", "inchikey": "IRARGZKQASOPCS-BHQIHCQQSA-N", "inchi": "InChI=1S/C20H27NO5S/c22-18-13-14-12-17(18)16(10-6-1-2-7-11-19(23)24)20(14)21-27(25,26)15-8-4-3-5-9-15/h1,3-6,8-9,14,16-18,20-22H,2,7,10-13H2,(H,23,24)/b6-1-", "smiles": "C(=CCC1C2CC(CC2O)C1NS(=O)(=O)c1ccccc1)CCCC(=O)O"}, {"compound_id": 3249695, "pref_name": "A 771726", "inchikey": "NABQBYDEMLGCEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)", "smiles": "CC(=O)C(C#N)=C(/O)Nc1ccc(cc1)C(F)(F)F"}, {"compound_id": 2321153, "pref_name": "POLDINE", "inchikey": "CQRKVVAGMJJJSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1", "smiles": "C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1"}, {"compound_id": 3435143, "pref_name": "(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALENE-4-CARBOXYLIC ACID METHYL ESTER", "inchikey": "ADSGJCGMAXYOEA-KPOBHBOGSA-N", "inchi": "InChI=1S/C23H23NO8/c1-26-17-5-11(6-18(27-2)22(17)28-3)19-12-7-15-16(31-10-30-15)8-13(12)21-14(9-32-24-21)20(19)23(25)29-4/h5-8,14,19-20H,9-10H2,1-4H3/t14-,19+,20-/m0/s1", "smiles": "COC(=O)[C@H]1[C@@H]2CON=C2c3cc4OCOc4cc3[C@H]1c5cc(OC)c(OC)c(OC)c5"}, {"compound_id": 3195557, "pref_name": "1,8-OCTANEDIAMINE, 2-METHYL-", "inchikey": "GAGWMWLBYJPFDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H22N2/c1-9(8-11)6-4-2-3-5-7-10/h9H,2-8,10-11H2,1H3", "smiles": "CC(CN)CCCCCCN"}, {"compound_id": 3227487, "pref_name": "2-HYDROXY-1-METHYLETHYL ACRYLATE", "inchikey": "UXYMHGCNVRUGNO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10O3/c1-3-6(8)9-5(2)4-7/h3,5,7H,1,4H2,2H3", "smiles": "O=C(OC(C)CO)C=C"}, {"compound_id": 3453354, "pref_name": "N-(2-CHLORO-4-NITROPHENYL)-2,4-DIMETHYLBENZENESULFONAMIDE", "inchikey": "WZJMHIIQSPNXBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN2O4S/c1-9-3-6-14(10(2)7-9)22(20,21)16-13-5-4-11(17(18)19)8-12(13)15/h3-8,16H,1-2H3", "smiles": "Cc1ccc(c(C)c1)S(=O)(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]"}, {"compound_id": 3460235, "pref_name": "METHYL 11-(3-HYDROXYPROPYLAMINO)-5-METHYL-6A,10A-DIHYDRO-5H-INDOLO[2,3-B]QUINOLINE-9-CARBOXYLATE", "inchikey": "ZFXKIXIAPDBPEH-ZCTHSVRISA-N", "inchi": "InChI=1S/C30H33N7/c1-3-5-9-19-31-24-17-18-28-27(20-24)32-29(12-6-4-2)37(28)21-22-13-15-23(16-14-22)25-10-7-8-11-26(25)30-33-35-36-34-30/h7-8,10-11,13-20H,3-6,9,12,21H2,1-2H3,(H,33,34,35,36)/b31-19+", "smiles": "CCCC\\C=N\\c1ccc2c(c1)nc(CCCC)n2Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3458798, "pref_name": "3-(5-CHLORO-2-FLUOROBENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "MRFQEDKCLCVXGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClFN4O2S2/c1-13(2)18-11-30-20(24-18)19-25-26-21(27(19)16-6-4-3-5-7-16)31(28,29)12-14-10-15(22)8-9-17(14)23/h3-11,13H,12H2,1-2H3", "smiles": "CC(C)c1csc(n1)c2nnc(n2c3ccccc3)S(=O)(=O)Cc4cc(Cl)ccc4F"}, {"compound_id": 2124242, "pref_name": "IBUTILIDE FUMARATE", "inchikey": "PCIOHQNIRPWFMV-WXXKFALUSA-N", "inchi": "InChI=1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+", "smiles": "CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O"}, {"compound_id": 3256827, "pref_name": "(Z)-2-(3-HEXENYLOXY)-3-METHYLPYRAZINE", "inchikey": "UORAVLUKRGBLPV-PLNGDYQASA-N", "inchi": "InChI=1/C11H16N2O/c1-3-4-5-6-9-14-11-10(2)12-7-8-13-11/h4-5,7-8H,3,6,9H2,1-2H3", "smiles": "N=1C=CN=C(C1OCCC=CCC)C"}, {"compound_id": 3198060, "pref_name": "4-BUTYLPHENOL", "inchikey": "CYYZDBDROVLTJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3", "smiles": "CCCCc1ccc(O)cc1"}, {"compound_id": 3219092, "pref_name": "2,4-DIBROMOPHENYL GLYCIDYL ETHER", "inchikey": "NFWLWLQSZIJYFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Br2O2/c10-6-1-2-9(8(11)3-6)13-5-7-4-12-7/h1-3,7H,4-5H2/t7-/m1/s1", "smiles": "Brc1ccc(OCC2CO2)c(Br)c1"}, {"compound_id": 3437789, "pref_name": "7-CHLORO-3-METHYL-2-(4-MORPHOLINYLCARBONYL)-4H-1,4-BENZOTHIAZINE", "inchikey": "GGCRATLGWQJWOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN2O2S/c1-9-13(14(18)17-4-6-19-7-5-17)20-12-8-10(15)2-3-11(12)16-9/h2-3,8,16H,4-7H2,1H3", "smiles": "CC1=C(Sc2cc(Cl)ccc2N1)C(=O)N3CCOCC3"}, {"compound_id": 3214721, "pref_name": "1-THIOGLYCEROL", "inchikey": "PJUIMOJAAPLTRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2", "smiles": "OCC(O)CS"}, {"compound_id": 3445927, "pref_name": "(4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)(1-(4-FLUOROBENZYL)PIPERIDIN-3-YL)METHANONE HYDROCHLORIDE", "inchikey": "GPYWMGOYOYMKLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27ClFN3O.ClH/c24-21-5-1-2-6-22(21)27-12-14-28(15-13-27)23(29)19-4-3-11-26(17-19)16-18-7-9-20(25)10-8-18;/h1-2,5-10,19H,3-4,11-17H2;1H", "smiles": "Cl.Fc1ccc(CN2CCCC(C2)C(=O)N3CCN(CC3)c4ccccc4Cl)cc1"}, {"compound_id": 3255079, "pref_name": "N-(N6-TRIFLUOROACETYL-L-LYSYL)-L-PROLINE", "inchikey": "MUYCUFZXUZRHSL-IUCAKERBSA-N", "inchi": "InChI=1S/C13H20F3N3O4/c14-13(15,16)12(23)18-6-2-1-4-8(17)10(20)19-7-3-5-9(19)11(21)22/h8-9H,1-7,17H2,(H,18,23)(H,21,22)/t8-,9-/m0/s1", "smiles": "N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(O)=O"}, {"compound_id": 3238021, "pref_name": "1,1-BIS(ALLYLOXY)PENTANE", "inchikey": "KWRBYSVDENXDJB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-4-7-8-11(12-9-5-2)13-10-6-3/h5-6,11H,2-4,7-10H2,1H3", "smiles": "O(CC=C)C(OCC=C)CCCC"}, {"compound_id": 2126980, "pref_name": "IFETROBAN SODIUM", "inchikey": "WOHSQDNIXPEQAE-QBKVZTCDSA-M", "inchi": "InChI=1S/C25H32N2O5.Na/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29;/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29);/q;+1/p-1/t18-,20-,21+,23-;/m0./s1", "smiles": "CCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)[O-])[C@@H]3CC[C@H]2O3)n1.[Na+]"}, {"compound_id": 3196122, "pref_name": "6-PENTADECYLSALICYLIC ACID", "inchikey": "ADFWQBGTDJIESE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)", "smiles": "CCCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1"}, {"compound_id": 3249653, "pref_name": "8,16-PYRANTHRENEDIONE, 6,14-DICHLORO-", "inchikey": "JZVDCVJKBDSRLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H12Cl2O2/c31-23-12-22-26-18(14-6-2-4-8-16(14)30(22)34)10-20-24(32)11-21-25-17(9-19(23)28(26)27(20)25)13-5-1-3-7-15(13)29(21)33/h1-12H", "smiles": "Clc1cc2c3c(cc4c(Cl)cc5C(=O)c6c(cccc6)c6cc1c3c4c56)c1ccccc1C2=O"}, {"compound_id": 3442698, "pref_name": "N-METHYL-N-[(2S)-3-METHYL-2-[2-(1-OXOSPIRO[2H-BENZOTHIOPHENE-3,4'-PIPERIDINE]-1'-YL)ETHYL]PENT-3-ENYL]BENZENESULFONAMIDE", "inchikey": "ATYCZVDOJGEBRK-UQUOKOAISA-N", "inchi": "InChI=1S/C27H36N2O3S2/c1-4-22(2)23(20-28(3)34(31,32)24-10-6-5-7-11-24)14-17-29-18-15-27(16-19-29)21-33(30)26-13-9-8-12-25(26)27/h4-13,23H,14-21H2,1-3H3/b22-4+/t23-,33?/m1/s1", "smiles": "C\\C=C(/C)\\[C@H](CCN1CCC2(CC1)CS(=O)c3ccccc23)CN(C)S(=O)(=O)c4ccccc4"}, {"compound_id": 3243162, "pref_name": "ISOPROPYL OCTADECANOATE", "inchikey": "ZPWFUIUNWDIYCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h20H,4-19H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC(C)C"}, {"compound_id": 3206312, "pref_name": "ACRYLIC ACID, POLYMER WITH METHYL 2-PROPENOATE", "inchikey": "MYSWGNHLJGOCPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O2.C3H4O2/c1-3-4(5)6-2;1-2-3(4)5/h3H,1H2,2H3;2H,1H2,(H,4,5)", "smiles": "OC(=O)C=C.COC(=O)C=C"}, {"compound_id": 3231903, "pref_name": "1-ETHYLPIPERIDIN-4-ONE", "inchikey": "BDVKAMAALQXGLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO/c1-2-8-5-3-7(9)4-6-8/h2-6H2,1H3", "smiles": "CC[NH+]1CCC(=O)CC1"}, {"compound_id": 3194845, "pref_name": "BENZENAMINE, 4-BUTYL-2-NITRO-", "inchikey": "RAKSJFYIAHRHCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O2/c1-2-3-4-8-5-6-9(11)10(7-8)12(13)14/h5-7H,2-4,11H2,1H3", "smiles": "CCCCc1cc(c(N)cc1)[N+](=O)[O-]"}, {"compound_id": 3196600, "pref_name": "6-SIALYLLACTOSE", "inchikey": "VMWYCXKMRSTDSP-GIGDJUIZSA-N", "inchi": "InChI=1S/C23H39NO19/c1-7(28)24-13-8(29)2-23(22(38)39,43-20(13)15(34)10(31)4-26)40-6-12-16(35)17(36)18(37)21(41-12)42-19(11(32)5-27)14(33)9(30)3-25/h3,8-21,26-27,29-37H,2,4-6H2,1H3,(H,24,28)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,23+/m0/s1", "smiles": "CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O"}, {"compound_id": 3246242, "pref_name": "4-(5,5,6-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL)CYCLOHEXANONE", "inchikey": "JDCNLAJKUCCOHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26O/c1-10-14-8-12(16(10,2)3)9-15(14)11-4-6-13(17)7-5-11/h10-12,14-15H,4-9H2,1-3H3", "smiles": "CC1C2CC(CC2C2CCC(=O)CC2)C1(C)C"}, {"compound_id": 3459342, "pref_name": "6-((1-(3-CHLOROPHENYL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-9-FLUORO-6H-INDOLO[2,3-B]QUINOXALINE", "inchikey": "MTZCIWKOWLMMQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14ClFN6/c24-14-4-3-5-17(10-14)31-13-16(28-29-31)12-30-21-9-8-15(25)11-18(21)22-23(30)27-20-7-2-1-6-19(20)26-22/h1-11,13H,12H2", "smiles": "Fc1ccc2c(c1)c3nc4ccccc4nc3n2Cc5cn(nn5)c6cccc(Cl)c6"}, {"compound_id": 3437405, "pref_name": "2-(3-(3,5-DIMETHYLBENZYLIDENE)-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "YZGGCXHRLMBLAJ-LICLKQGHSA-N", "inchi": "InChI=1S/C21H21NO3/c1-13-7-14(2)9-16(8-13)10-17-11-22(12-19(23)24)20-15(3)5-4-6-18(20)21(17)25/h4-10H,11-12H2,1-3H3,(H,23,24)/b17-10+", "smiles": "Cc1cc(C)cc(\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O)c1"}, {"compound_id": 3214139, "pref_name": "GALIPINE", "inchikey": "XYXVQWAPEQXRET-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21NO3/c1-22-18-11-9-14(12-20(18)24-3)8-10-15-13-19(23-2)16-6-4-5-7-17(16)21-15/h4-7,9,11-13H,8,10H2,1-3H3", "smiles": "N=1C=2C=CC=CC2C(OC)=CC1CCC3=CC=C(OC)C(OC)=C3"}, {"compound_id": 3431056, "pref_name": "N-(2-CHLOROPHENYL)-6-METHYL-2-OXO-4-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDRO-PYRIMIDINE-5-CARBOXAMIDE ", "inchikey": "SFBJTKKSJZFAHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15Cl2N3O2/c1-10-15(17(24)22-14-5-3-2-4-13(14)20)16(23-18(25)21-10)11-6-8-12(19)9-7-11/h2-9,16H,1H3,(H,22,24)(H2,21,23,25)", "smiles": "CC1=C(C(NC(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccccc3Cl"}, {"compound_id": 3448730, "pref_name": "N,N-DIMETHYL-1-(4-METHYL-1,2-DITHIOLAN-3-YL)METHANAMINE OXALATE", "inchikey": "GTCVGOYKJBOUTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NS2.C2H2O4/c1-6-5-9-10-7(6)4-8(2)3;3-1(4)2(5)6/h6-7H,4-5H2,1-3H3;(H,3,4)(H,5,6)", "smiles": "CC1CSSC1CN(C)C.OC(=O)C(=O)O"}, {"compound_id": 3445071, "pref_name": "ETHYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "DJCJNWKEZCIACY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21ClN2O4S/c1-5-28-21(26)17-12(3)23-11(2)16(20(25)27-4)18(17)15-10-29-19(24-15)13-6-8-14(22)9-7-13/h6-10,18,23H,5H2,1-4H3", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC)C"}, {"compound_id": 3452199, "pref_name": "1-ETHYL-6-FLUORO-1,4-DIHYDRO-7-[4-{5-(2-OXO-2-PBROMOPHENYLETHYLTHIO)-1,3,4-THIADIAZOL-2-YL}PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "QCKYPYBCBAQVPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23BrFN5O4S2/c1-2-31-13-18(24(36)37)23(35)17-11-19(28)21(12-20(17)31)32-7-9-33(10-8-32)25-29-30-26(39-25)38-14-22(34)15-3-5-16(27)6-4-15/h3-6,11-13H,2,7-10,14H2,1H3,(H,36,37)", "smiles": "CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(CC3)c4nnc(SCC(=O)c5ccc(Br)cc5)s4"}, {"compound_id": 3449399, "pref_name": "7BETA-ISOPROPYL-10BETA-METHYL-6,8,9-TRIHYDRO-NAPHTHALEN-3-ONE", "inchikey": "HXHXQZRSEHKYEM-RISCZKNCSA-N", "inchi": "InChI=1S/C14H20O/c1-10(2)11-4-6-14(3)7-5-13(15)9-12(14)8-11/h5,7,9-11H,4,6,8H2,1-3H3/t11-,14+/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@]2(C)C=CC(=O)C=C2C1"}, {"compound_id": 3432848, "pref_name": "CIS-ETHYL2-(4-((-2-HYDROXYCYCLOHEXYL)METHYL)PHENOXY)ETHYLCARBAMATE ", "inchikey": "JZHZZCDSDITRIS-RDJZCZTQSA-N", "inchi": "InChI=1S/C18H27NO4/c1-2-22-18(21)19-11-12-23-16-9-7-14(8-10-16)13-15-5-3-4-6-17(15)20/h7-10,15,17,20H,2-6,11-13H2,1H3,(H,19,21)/t15-,17-/m0/s1", "smiles": "CCOC(=O)NCCOc1ccc(C[C@@H]2CCCC[C@@H]2O)cc1"}, {"compound_id": 3215004, "pref_name": "TANAPROGET", "inchikey": "PYVFWTPEBMRKSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)", "smiles": "Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2"}, {"compound_id": 3440950, "pref_name": "4,6-DI-TERT-BUTYL-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "UKQBJYZLLCEMKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H28N4O/c1-18(2,3)12-8-13-15-10-20(7,24-17(23-15)22-11-21)25-16(13)14(9-12)19(4,5)6/h8-9,15H,10H2,1-7H3,(H2,22,23,24)", "smiles": "CC(C)(C)c1cc2C3CC(C)(N\\C(=N/C#N)\\N3)Oc2c(c1)C(C)(C)C"}, {"compound_id": 3238365, "pref_name": "23-HYDROXY-3,6,9,12,15,18,21-HEPTAOXATRICOSYL OCTANOATE", "inchikey": "YLOBMKPGQSLPHP-UHFFFAOYSA-N", "smiles": "CCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3210436, "pref_name": "ALLENOLIC ACID", "inchikey": "NHGXZNWPADXVOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16)", "smiles": "OC(=O)CCc1ccc2cc(O)ccc2c1"}, {"compound_id": 3204291, "pref_name": "6-(BUTAN-2-YL)QUINOLINE", "inchikey": "AUBLFWWZTFFBNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N/c1-3-10(2)11-6-7-13-12(9-11)5-4-8-14-13/h4-10H,3H2,1-2H3", "smiles": "CCC(C)c1ccc2ncccc2c1"}, {"compound_id": 3202216, "pref_name": "TRIISOOCTYL 2,2',2''-[(OCTYLSTANNYLIDYNE)TRIS(THIO)]TRIACETATE", "inchikey": "GNJDFZSTSXEBCH-UHFFFAOYSA-K", "inchi": "InChI=1/3C10H20O2S.C8H17.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;1-3-5-7-8-6-4-2;/h3*9,13H,3-8H2,1-2H3;1,3-8H2,2H3;/q;;;;+3/p-3/rC38H74O6S3Sn/c1-8-9-10-11-12-22-29-48(45-30-36(39)42-26-19-13-16-23-33(2)3,46-31-37(40)43-27-20-14-17-24-34(4)5)47-32-38(41)44-28-21-15-18-25-35(6)7/h33-35H,8-32H2,1-7H3", "smiles": "O=C(OCCCCCC(C)C)CS[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)CCCCCCCC"}, {"compound_id": 2124857, "pref_name": "OXTRIPHYLLINE", "inchikey": "RLANKEDHRWMNRO-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9,12);7H,4-5H2,1-3H3/q;+1/p-1", "smiles": "C[N+](C)(C)CCO.Cn1c(=O)c2[n-]cnc2n(C)c1=O"}, {"compound_id": 3216145, "pref_name": "4-ISOPROPYLPHENYLETHYL ALCOHOL", "inchikey": "MUGORNQRYUKUGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,9,12H,7-8H2,1-2H3", "smiles": "CC(C)c1ccc(CCO)cc1"}, {"compound_id": 3225715, "pref_name": "2-HYDROXYETHYL DIMETHYL 3-STEARAMIDOPROPYL AMMONIUM NITRATE", "inchikey": "HNWNELAGDBSCDG-UHFFFAOYSA-O", "inchi": "InChI=1S/C25H52N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)26-21-19-22-27(2,3)23-24-28/h28H,4-24H2,1-3H3/p+1", "smiles": "[O-][N+](=O)[O-].CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO"}, {"compound_id": 3194553, "pref_name": "OCTAHYDRO-2H-CYCLOPENTAPYRIMIDINE-2-THIONE", "inchikey": "LTPWXPXNKXNETK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H12N2S/c10-7-8-4-5-2-1-3-6(5)9-7/h5-6H,1-4H2,(H2,8,9,10)", "smiles": "SC1=NC2CCCC2CN1"}, {"compound_id": 3237836, "pref_name": "N-DESMETHYLVENLAFAXINE", "inchikey": "MKAFOJAJJMUXLW-OAHLLOKOSA-N", "inchi": "InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3/t15-/m1/s1", "smiles": "CNC[C@H](c1ccc(cc1)OC)C1(CCCCC1)O"}, {"compound_id": 3228089, "pref_name": "NIRVANOL", "inchikey": "UDTWZFJEMMUFLC-NSHDSACASA-N", "inchi": "InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)/t11-/m0/s1", "smiles": "CC[C@]1(c2ccccc2)C(=NC(=N1)O)O"}, {"compound_id": 3428590, "pref_name": "3-(4-HYDROXY-PHENYL)-2-PHENYL-PROPIONITRILE ", "inchikey": "YDQYAHRIMRZGHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13NO/c16-11-14(13-4-2-1-3-5-13)10-12-6-8-15(17)9-7-12/h1-9,14,17H,10H2", "smiles": "Oc1ccc(CC(C#N)c2ccccc2)cc1"}, {"compound_id": 3458421, "pref_name": "3,3'-(4-(3-FLUOROBENZYL)-6-(4-FLUOROPHENETHYL)-5-HYDROXY-2-OXODIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)DIBENZONITRILE", "inchikey": "XBOOEEXYMJOKSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H30F2N4O2/c36-30-13-10-24(11-14-30)12-15-32-34(42)33(19-25-4-3-9-31(37)18-25)41(23-29-8-2-6-27(17-29)21-39)35(43)40(32)22-28-7-1-5-26(16-28)20-38/h1-11,13-14,16-18,32-34,42H,12,15,19,22-23H2", "smiles": "OC1C(CCc2ccc(F)cc2)N(Cc3cccc(c3)C#N)C(=O)N(Cc4cccc(c4)C#N)C1Cc5cccc(F)c5"}, {"compound_id": 3262126, "pref_name": "2-((CARBOXYMETHYL)THIO)-5-NITROBENZOIC ACID", "inchikey": "OHUNNGBOLPPURJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO6S/c11-8(12)4-17-7-2-1-5(10(15)16)3-6(7)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)", "smiles": "OC(=O)CSc1c(cc(cc1)[N+](=O)[O-])C(=O)O"}, {"compound_id": 3224095, "pref_name": "4-{(E)-[1-(ANILINOCARBONYL)-2-OXOPROPYL]DIAZENYL}BENZOIC ACID", "inchikey": "BWKJXBKXGCGSPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O4/c1-11(21)15(16(22)18-13-5-3-2-4-6-13)20-19-14-9-7-12(8-10-14)17(23)24/h2-10,15H,1H3,(H,18,22)(H,23,24)", "smiles": "CC(=O)C(N=Nc1ccc(cc1)C(O)=O)C(=O)Nc1ccccc1"}, {"compound_id": 3252288, "pref_name": "7-HETE", "inchikey": "RXLAEFPIBOZBTL-UNXCDKAXSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)17-14-12-15-18-20(22)23/h6-7,9-10,13-14,16-17,19,21H,2-5,8,11-12,15,18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13-,17-14-", "smiles": "CCCCC/C=CC/C=CC/C=CC(/C=CCCCC(=O)O)O"}, {"compound_id": 3430954, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-3-(3-CYCLOPROPYLTETRAHYDRO-2H-PYRAN-4-YLAMINO)-1-ISOPROPYLCYCLOPENTANECARBOXAMIDE", "inchikey": "UREWEIQWMRXCFY-BSYXDCGDSA-N", "inchi": "InChI=1S/C26H34F6N2O2/c1-15(2)24(7-5-20(12-24)34-22-6-8-36-14-21(22)17-3-4-17)23(35)33-13-16-9-18(25(27,28)29)11-19(10-16)26(30,31)32/h9-11,15,17,20-22,34H,3-8,12-14H2,1-2H3,(H,33,35)/t20-,21?,22?,24+/m1/s1", "smiles": "CC(C)[C@@]1(CC[C@H](C1)NC2CCOCC2C3CC3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3441885, "pref_name": "(E)-LINALOOL OXIDE", "inchikey": "BRHDDEIRQPDPMG-WCBMZHEXSA-N", "inchi": "InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1", "smiles": "CC(C)(O)[C@@H]1CC[C@](C)(O1)C=C"}, {"compound_id": 3460732, "pref_name": "ETHYL 5,6-DIPHENYL-3-(4-SULFAMOYLPHENYLAMINO)-4-PYRIDAZINECARBOXYLATE", "inchikey": "GDTNTANUAJUDDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N4O4S/c1-2-33-25(30)22-21(17-9-5-3-6-10-17)23(18-11-7-4-8-12-18)28-29-24(22)27-19-13-15-20(16-14-19)34(26,31)32/h3-16H,2H2,1H3,(H,27,29)(H2,26,31,32)", "smiles": "CCOC(=O)c1c(Nc2ccc(cc2)S(=O)(=O)N)nnc(c3ccccc3)c1c4ccccc4"}, {"compound_id": 3249739, "pref_name": "DISODIUM 2-METHYL-4-[[4-[[4-[(3-TOLYL)AMINO]PHENYL][4-[(3-METHYL-4-SULPHONATOPHENYL)AMINO]PHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]AMINO]BENZENESULPHONATE", "inchikey": "BSYWGPDWFWXDCJ-FBASBXHASA-L", "inchi": "InChI=1/C40H35N3O6S2.2Na/c1-26-5-4-6-35(23-26)41-32-13-7-29(8-14-32)40(30-9-15-33(16-10-30)42-36-19-21-38(27(2)24-36)50(44,45)46)31-11-17-34(18-12-31)43-37-20-22-39(28(3)25-37)51(47,48)49;;/h4-25,41-42H,1-3H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=C2C=CC(C=C2)=C(C3=CC=C(C=C3)NC4=CC=CC(=C4)C)C5=CC=C(C=C5)NC6=CC=C(C(=C6)C)S(=O)(=O)[O-])C=C1C"}, {"compound_id": 3213600, "pref_name": "BENZENE, 1,2-BIS(PHENOXYMETHYL)-", "inchikey": "JTWBMEAENZGSOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18O2/c1-3-11-19(12-4-1)21-15-17-9-7-8-10-18(17)16-22-20-13-5-2-6-14-20/h1-14H,15-16H2", "smiles": "C(Oc1ccccc1)c1ccccc1COc1ccccc1"}, {"compound_id": 3448868, "pref_name": "1-(2-CHLOROPHENYL)-6-METHYL-3-(5-(3-(TRIFLUOROMETHYL)PHENYLAMINO)-1,3,4-THIADIAZOL-2-YL)PYRIDAZIN-4(1H)-ONE", "inchikey": "XYXWXJYVHGNHCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClF3N5OS/c1-11-9-16(30)17(28-29(11)15-8-3-2-7-14(15)21)18-26-27-19(31-18)25-13-6-4-5-12(10-13)20(22,23)24/h2-10H,1H3,(H,25,27)", "smiles": "CC1=CC(=O)C(=NN1c2ccccc2Cl)c3nnc(Nc4cccc(c4)C(F)(F)F)s3"}, {"compound_id": 3215718, "pref_name": "DIPHENYLMETHANIMINE", "inchikey": "SXZIXHOMFPUIRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H", "smiles": "N=C(c1ccccc1)c1ccccc1"}, {"compound_id": 3227856, "pref_name": "3-HYDROXYESTRAN-17-ONE", "inchikey": "UOUIARGWRPHDBX-CQZDKXCPSA-N", "inchi": "InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1", "smiles": "C[C@]12CC[C@@H]3[C@H]4CC[C@H](C[C@@H]4CC[C@H]3[C@@H]1CCC2=O)O"}, {"compound_id": 3123094, "pref_name": "MUFEMILAST", "inchikey": "PRSNGWLHNWGOKD-CQSZACIVSA-N", "inchi": "InChI=1S/C20H22N2O7S2/c1-5-29-16-8-12(6-7-15(16)28-3)14(10-31(4,26)27)22-19(24)13-9-30-18(21-11(2)23)17(13)20(22)25/h6-9,14H,5,10H2,1-4H3,(H,21,23)/t14-/m1/s1", "smiles": "CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3csc(NC(C)=O)c3C2=O)ccc1OC"}, {"compound_id": 2127490, "pref_name": "NAVEGLITAZAR", "inchikey": "OKJHGOPITGTTIM-DEOSSOPVSA-N", "inchi": "InChI=1S/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27)/t24-/m0/s1", "smiles": "CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O"}, {"compound_id": 3438273, "pref_name": "ETHYL 2-AMINO-5,6-DIHYDRO-9-METHYL-5-OXO-4-PHENYL-4HPYRANO[3,2-C]QUINOLINE-3-CARBOXYLATE", "inchikey": "CMSCEIHNIPNQNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O4/c1-3-27-22(26)18-16(13-7-5-4-6-8-13)17-19(28-20(18)23)14-11-12(2)9-10-15(14)24-21(17)25/h4-11,16H,3,23H2,1-2H3,(H,24,25)", "smiles": "CCOC(=O)C1=C(N)OC2=C(C1c3ccccc3)C(=O)Nc4ccc(C)cc24"}, {"compound_id": 3245129, "pref_name": "BIS(2-ETHYLHEXYL) TETRABROMOPHTHALATE", "inchikey": "UUEDINPOVKWVAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H34Br4O4/c1-5-9-11-15(7-3)13-31-23(29)17-18(20(26)22(28)21(27)19(17)25)24(30)32-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3", "smiles": "CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC"}, {"compound_id": 3196389, "pref_name": "2,5-DIMETHOXY-4-[(4-NITROPHENYL)AZO]BENZENEDIAZONIUM", "inchikey": "AXQTUUPVMIBBKV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H12N5O4/c1-22-13-8-12(14(23-2)7-11(13)16-15)18-17-9-3-5-10(6-4-9)19(20)21/h3-8H,1-2H3/q+1", "smiles": "N#[N+]C1=CC(OC)=C(N=NC2=CC=C(C=C2)[N+](=O)[O-])C=C1OC"}, {"compound_id": 3449800, "pref_name": "1-(2-ETHYLBUTYL)-4-(5-METHOXYPENTYLOXY)BENZENE", "inchikey": "SWFSQBYUUPKVJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H30O2/c1-4-16(5-2)15-17-9-11-18(12-10-17)20-14-8-6-7-13-19-3/h9-12,16H,4-8,13-15H2,1-3H3", "smiles": "CCC(CC)Cc1ccc(OCCCCCOC)cc1"}, {"compound_id": 3457692, "pref_name": "4-((4-FLUOROPHENYLAMINO)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE", "inchikey": "BBDOYVLCTWWSSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14FN3O3/c1-22-14-8-6-13(7-9-14)20-15(16(21)23-19-20)10-18-12-4-2-11(17)3-5-12/h2-9,18H,10H2,1H3", "smiles": "COc1ccc(cc1)[n+]2noc([O-])c2CNc3ccc(F)cc3"}, {"compound_id": 3450693, "pref_name": "N'-(4-TRIFLUOROMETHYLBENZYLIDENE)-1-(4-CHLOROPHENYL)-BETA-CARBOLINE-3-CARBOHYDRAZIDE", "inchikey": "BBMSJKYTNXWHMR-AQLQTECXSA-N", "inchi": "InChI=1S/C26H16ClF3N4O/c27-18-11-7-16(8-12-18)23-24-20(19-3-1-2-4-21(19)32-24)13-22(33-23)25(35)34-31-14-15-5-9-17(10-6-15)26(28,29)30/h1-14,32H,(H,34,35)/b31-14-", "smiles": "FC(F)(F)c1ccc(\\C=N/NC(=O)c2cc3c4ccccc4[nH]c3c(n2)c5ccc(Cl)cc5)cc1"}, {"compound_id": 3260222, "pref_name": "HC YELLOW NO. 13", "inchikey": "NJZCRXQWPNNJNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9F3N2O3/c10-9(11,12)6-1-2-7(13-3-4-15)8(5-6)14(16)17/h1-2,5,13,15H,3-4H2", "smiles": "OCCNc1ccc(cc1[N+]([O-])=O)C(F)(F)F"}, {"compound_id": 3227996, "pref_name": "(S)-2,7-DIAMINOHEPTANOIC ACID", "inchikey": "NMDDZEVVQDPECF-LURJTMIESA-N", "inchi": "InChI=1/C7H16N2O2/c8-5-3-1-2-4-6(9)7(10)11/h6H,1-5,8-9H2,(H,10,11)", "smiles": "O=C(O)C(N)CCCCCN"}, {"compound_id": 3227758, "pref_name": "PYROLAN", "inchikey": "GEDIWDLJKRKBFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O2/c1-10-9-12(18-13(17)15(2)3)16(14-10)11-7-5-4-6-8-11/h4-9H,1-3H3", "smiles": "CN(C)C(=O)OC1=CC(C)=NN1C1=CC=CC=C1;CN(C)C(=O)Oc1cc(C)nn1c2ccccc2"}, {"compound_id": 3243284, "pref_name": "ETHYL 1-METHYLCYCLOPROPANECARBOXYLATE", "inchikey": "IZPYNZLFBUQGCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-3-9-6(8)7(2)4-5-7/h3-5H2,1-2H3", "smiles": "CCOC(=O)C1(C)CC1"}, {"compound_id": 3224852, "pref_name": "6-(DIMETHYLAMINO)-1,2-DIMETHYLQUINOLINIUM METHYL SULPHATE", "inchikey": "VWOIZBFIQPWIJV-UHFFFAOYSA-M", "inchi": "InChI=1/C13H17N2.CH4O4S/c1-10-5-6-11-9-12(14(2)3)7-8-13(11)15(10)4;1-5-6(2,3)4/h5-9H,1-4H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=S(=O)([O-])OC.C=1C=C([N+](=C2C=CC(=CC12)N(C)C)C)C"}, {"compound_id": 3241537, "pref_name": "PROPYLENE GLYCOL DIACETATE", "inchikey": "MLHOXUWWKVQEJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3", "smiles": "CC(COC(C)=O)OC(C)=O"}, {"compound_id": 3216588, "pref_name": "STERCURONIUM", "inchikey": "GGXDVUAOXCBCBN-HJZGYWQISA-N", "inchi": "InChI=1S/C26H43N2/c1-7-28(5,6)20-12-14-25(3)19(16-20)8-9-21-23(25)13-15-26-17-27(4)18(2)22(26)10-11-24(21)26/h8-9,16,18,20-24H,7,10-15,17H2,1-6H3/q+1/t18-,20-,21+,22+,23-,24-,25-,26-/m0/s1", "smiles": "[I-].CC[N+](C)(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@]45CN(C)[C@@H](C)[C@H]4CC[C@H]5[C@@H]3C=CC2=C1"}, {"compound_id": 3248830, "pref_name": "2-(2-ETHOXYPHENYL)-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE", "inchikey": "YRRWQMBIMZMVDB-UHFFFAOYSA-N", "inchi": 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3-METHYL-5-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)-", "inchikey": "WPDAGRUACGXJJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-10(12(3)15)6-8-13-9-7-11(2)14(13,4)5/h6-8,10,13H,9H2,1-5H3", "smiles": "CC(C=C/C1CC=C(C)C1(C)C)C(C)=O"}, {"compound_id": 3256096, "pref_name": "(Z)-4-DECENEDIAL", "inchikey": "SLTFGUKJPFZNHR-IWQZZHSRSA-N", "inchi": "InChI=1/C10H16O2/c11-9-7-5-3-1-2-4-6-8-10-12/h1,3,9-10H,2,4-8H2", "smiles": "O=CCCC=CCCCCC=O"}, {"compound_id": 3244121, "pref_name": "2-FURYLMETHYL 2-METHYLCROTONATE", "inchikey": "WCLYKOBJVINYIY-FPYGCLRLSA-N", "inchi": "InChI=1/C10H12O3/c1-3-8(2)10(11)13-7-9-5-4-6-12-9/h3-6H,7H2,1-2H3", "smiles": "O=C(OCC=1OC=CC1)C(=CC)C"}, {"compound_id": 3244448, "pref_name": "N-(3-((3-AMINOPROPYL)AMINO)PROPYL)STEARAMIDE", "inchikey": "BRJUKRUKZLOPBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(28)27-23-18-22-26-21-17-20-25/h26H,2-23,25H2,1H3,(H,27,28)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCNCCCN"}, {"compound_id": 3231232, "pref_name": "SULOFENUR", "inchikey": "JQJSFAJISYZPER-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2O3S/c17-13-5-7-14(8-6-13)18-16(20)19-23(21,22)15-9-4-11-2-1-3-12(11)10-15/h4-10H,1-3H2,(H2,18,19,20)", "smiles": "Clc1ccc(NC(=O)N[S](=O)(=O)c2ccc3CCCc3c2)cc1"}, {"compound_id": 3203650, "pref_name": "N,N'-DICYANOADIPAMIDE", "inchikey": "OOGWKDLNKRXYBA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O2/c9-5-11-7(13)3-1-2-4-8(14)12-6-10/h1-4H2,(H,11,13)(H,12,14)", "smiles": "O=C(CCCCC(=O)NC#N)NC#N"}, {"compound_id": 3450145, "pref_name": "4-(4-(2-ETHYLBUTYL)PHENOXY)BUTANAL O-METHYL OXIME", "inchikey": "SOMABUKUCYKKGW-LDADJPATSA-N", "inchi": "InChI=1S/C17H27NO2/c1-4-15(5-2)14-16-8-10-17(11-9-16)20-13-7-6-12-18-19-3/h8-12,15H,4-7,13-14H2,1-3H3/b18-12+", "smiles": "CCC(CC)Cc1ccc(OCCC\\C=N\\OC)cc1"}, {"compound_id": 3241656, "pref_name": "AFLATOXIN M1", "inchikey": "MJBWDEQAUQTVKK-IAGOWNOFSA-N", "inchi": "InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1", "smiles": "COc3cc4O[C@H]5OC=C/[C@@]5(O)c4c2OC(=O)C/1=C(/CCC1=O)c23"}, {"compound_id": 3447790, "pref_name": "2-(HEPTADECYL)TETRAHYDROFURAN", "inchikey": "CNGVJXXKZPSHSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21/h21H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC1CCCO1"}, {"compound_id": 3450559, "pref_name": "ETHYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLPENTANOATE", "inchikey": "YRLLMIHTVBRIQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26N4O5S/c1-6-18(7-2)15(21)19-10-16-14(17-19)25(22,23)12(9-11(4)5)13(20)24-8-3/h10-12H,6-9H2,1-5H3", "smiles": "CCOC(=O)C(CC(C)C)S(=O)(=O)c1ncn(n1)C(=O)N(CC)CC"}, {"compound_id": 3201483, "pref_name": "[3-(3-CHLORO-4-FLUOROPHENYL)PROPYL](4-ETHOXYPHENYL)DIMETHYLSILANE", "inchikey": "FRMMZCHSBMXASM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H24ClFOSi/c1-4-22-16-8-10-17(11-9-16)23(2,3)13-5-6-15-7-12-19(21)18(20)14-15/h7-12,14H,4-6,13H2,1-3H3", "smiles": "CCOC1=CC=C(C=C1)[Si](C)(C)CCCC1=CC(Cl)=C(F)C=C1;CCOc1ccc(cc1)[Si](C)(C)CCCc1ccc(F)c(Cl)c1"}, {"compound_id": 3218809, "pref_name": "ETHYL 3-METHYL-2-OXOBUTYRATE", "inchikey": "CKTYYUQUWFEUCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h5H,4H2,1-3H3", "smiles": "CCOC(=O)C(=O)C(C)C"}, {"compound_id": 3245629, "pref_name": "RESVERATROL 3-O-GLUCURONIDE", "inchikey": "QWSAYEBSTMCFKY-OTPOQTMVSA-N", "inchi": "InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1", "smiles": "C(=Cc1cc(cc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)/c1ccc(cc1)O"}, {"compound_id": 3209764, "pref_name": "A-ETHYLIDENE-\u00df-HYDROXYFURAN-2-PROPIONALDEHYDE", "inchikey": "BSEXMELCOOVGNF-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O3/c1-2-7(6-10)9(11)8-4-3-5-12-8/h2-6,9,11H,1H3", "smiles": "O=CC(=CC)C(O)C=1OC=CC1"}, {"compound_id": 3213969, "pref_name": "7-FORMYLHEPTANOIC ACID", "inchikey": "UEXYJHLCLUYOFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c9-7-5-3-1-2-4-6-8(10)11/h7H,1-6H2,(H,10,11)", "smiles": "OC(=O)CCCCCCC=O"}, {"compound_id": 3224171, "pref_name": "GLYCIDYL METHACRYLATE", "inchikey": "VOZRXNHHFUQHIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3", "smiles": "CC(=C)C(=O)OCC1CO1"}, {"compound_id": 3252180, "pref_name": "N-(3-AMINO-4-METHYLPHENYL)-N-ETHYLACETAMIDE", "inchikey": "DAOVJXMODJTKDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O/c1-4-13(9(3)14)10-6-5-8(2)11(12)7-10/h5-7H,4,12H2,1-3H3", "smiles": "CCN(C(=O)C)c1cc(N)c(C)cc1"}, {"compound_id": 3452202, "pref_name": "1-ETHYL-6-FLUORO-1,4-DIHYDRO-7-[4-{5-(2-OXO-2-PMETHOXYPHENYLETHYLTHIO)-1,3,4-THIADIAZOL-2-YL}PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "PWWWZQWBMKDTNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26FN5O5S2/c1-3-31-14-19(25(36)37)24(35)18-12-20(28)22(13-21(18)31)32-8-10-33(11-9-32)26-29-30-27(40-26)39-15-23(34)16-4-6-17(38-2)7-5-16/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,36,37)", "smiles": "CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(CC3)c4nnc(SCC(=O)c5ccc(OC)cc5)s4"}, {"compound_id": 3434309, "pref_name": "(E/Z)-13-(2-PHENOXYACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "KLDTZWSFXGRWDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H33NO5/c25-22-17-11-6-4-2-1-3-5-8-13-20(14-12-18-27-22)24-29-23(26)19-28-21-15-9-7-10-16-21/h7,9-10,15-16H,1-6,8,11-14,17-19H2", "smiles": "O=C(COc1ccccc1)O\\N=C\\2/CCCCCCCCCCC(=O)OCCC2"}, {"compound_id": 3443620, "pref_name": "6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(3-CHLOROPHENYL)AMIDE", "inchikey": "OOUWAMSWXRRLRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15Cl2N3O3/c22-12-3-1-4-13(9-12)25-21(29)16-11-26(7-8-27)19-14-5-2-6-24-18(14)17(23)10-15(19)20(16)28/h1-6,9-11,27H,7-8H2,(H,25,29)", "smiles": "OCCN1C=C(C(=O)Nc2cccc(Cl)c2)C(=O)c3cc(Cl)c4ncccc4c13"}, {"compound_id": 3441656, "pref_name": "BENZENESULFONIC ACID 4-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER", "inchikey": "AJPWVAKUSRUHSR-HFZAYPMRSA-N", "inchi": "InChI=1S/C35H31ClO11S/c1-40-29-13-21(14-30(41-2)33(29)42-3)31-24-15-27-28(46-19-45-27)16-25(24)32(26-18-44-34(37)35(26,31)36)43-17-20-9-11-22(12-10-20)47-48(38,39)23-7-5-4-6-8-23/h4-16,26,31-32H,17-19H2,1-3H3/t26-,31-,32+,35-/m1/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccc(OS(=O)(=O)c6ccccc6)cc5)[C@H]7COC(=O)[C@]27Cl"}, {"compound_id": 3194346, "pref_name": "TRIS(2-CHLOROPROPYL) PHOSPHATE", "inchikey": "GTRSAMFYSUBAGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3", "smiles": "CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl"}, {"compound_id": 3219968, "pref_name": "ALLYL NONANOATE", "inchikey": "MFLWLDDOGSNSKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-12(13)14-11-4-2/h4H,2-3,5-11H2,1H3", "smiles": "CCCCCCCCC(=O)OCC=C"}, {"compound_id": 3233860, "pref_name": "N-[4-AMINO-3-[[[(1-AMINO-9,10-DIHYDRO-9,10-DIOXO-2-ANTHRYL)METHYLENE]HYDRAZONO]METHYL]-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]BENZAMIDE", "inchikey": "MPCJTVKCXGFKRM-UHFFFAOYSA-N", "inchi": "InChI=1/C37H23N5O5/c38-31-20(14-15-26-28(31)34(44)23-11-5-4-10-22(23)33(26)43)17-40-41-18-21-16-27(42-37(47)19-8-2-1-3-9-19)29-30(32(21)39)36(46)25-13-7-6-12-24(25)35(29)45/h1-18H,38-39H2,(H,42,47)", "smiles": "O=C(NC1=CC(C=NN=CC2=CC=C3C(=O)C=4C=CC=CC4C(=O)C3=C2N)=C(N)C=5C(=O)C=6C=CC=CC6C(=O)C15)C=7C=CC=CC7"}, {"compound_id": 3217086, "pref_name": "2-(DIMETHYLAMINO)-N-(1-{[3-METHOXY-1-(2-{1-METHOXY-2-METHYL-2-[(2-PHENYLETHYL)CARBAMOYL]ETHYL}PYRROLIDIN-1-YL)-5-METHYL-1-OXOHEPTAN-4-YL](METHYL)CARBAMOYL}-2-METHYLPROPYL)-3-METHYLBUTANAMIDE", "inchikey": "DZMVCVHATYROOS-ZBFGKEHZSA-N", "inchi": "InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30-,31+,33-,34-,35-,36+/m0/s1", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C"}, {"compound_id": 3211078, "pref_name": "ISOSTEARYL ISOSTEARATE", "inchikey": "ABEXEQSGABRUHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H72O2/c1-34(2)30-26-22-18-14-10-6-5-9-13-17-21-25-29-33-38-36(37)32-28-24-20-16-12-8-7-11-15-19-23-27-31-35(3)4/h34-35H,5-33H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C"}, {"compound_id": 3246618, "pref_name": "BENZONITRILE, 3-(BROMOMETHYL)-", "inchikey": "CVKOOKPNCVYHNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2", "smiles": "BrCc1cccc(c1)C#N"}, {"compound_id": 3449713, "pref_name": "(E)-METHYL 2-(2-((1-(4-CHLORO-5-(ETHYLSULFONAMIDO)-2-FLUOROPHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "XELMLCFRTHJTNY-GHRIWEEISA-N", "inchi": "InChI=1S/C23H24ClFN4O6S/c1-5-36(32,33)27-20-11-21(19(25)10-18(20)24)29-23(31)28(14(2)26-29)12-15-8-6-7-9-16(15)17(13-34-3)22(30)35-4/h6-11,13,27H,5,12H2,1-4H3/b17-13+", "smiles": "CCS(=O)(=O)Nc1cc(N2N=C(C)N(Cc3ccccc3\\C(=C/OC)\\C(=O)OC)C2=O)c(F)cc1Cl"}, {"compound_id": 3224724, "pref_name": "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(4-DIMETHYLAMINO-3-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-2-ETHYL-3,4,10-TRIHYDROXY-13-(5-HYDROXY-4-METHOXY-4,6-DIMETHYL-TETRAHYDROPYRAN-2-YLOXY)-3,5,8,10,12,14-HEXAMETHYL-1-OXA-6-AZACYCLOPENTADECAN-15-ONE", "inchikey": "HRKNNHYKWGYTEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H70N2O12/c1-14-26-37(10,45)30(41)23(6)38-18-19(2)16-35(8,44)32(51-34-28(40)25(39(11)12)15-20(3)47-34)21(4)29(22(5)33(43)49-26)50-27-17-36(9,46-13)31(42)24(7)48-27/h19-32,34,38,40-42,44-45H,14-18H2,1-13H3", "smiles": "CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)CNC(C)C(O)C1(C)O"}, {"compound_id": 3254403, "pref_name": "CICLONIUM BROMIDE", "inchikey": "BOCNKEKVCTZYIX-UHFFFAOYSA-M", "inchi": "InChI=1/C22H34NO.BrH/c1-5-23(4,6-2)14-15-24-22(3,20-10-8-7-9-11-20)21-17-18-12-13-19(21)16-18;/h7-13,18-19,21H,5-6,14-17H2,1-4H3;1H/q+1;/p-1", "smiles": "[Br-].O(CC[N+](C)(CC)CC)C(C=1C=CC=CC1)(C)C2CC3C=CC2C3"}, {"compound_id": 3232893, "pref_name": "METHYL N-(FORMYL)-N-(2,6-XYLYL)-DL-ALANINATE", "inchikey": "OEZMABDASOQWPD-NSHDSACASA-N", "inchi": "InChI=1S/C13H17NO3/c1-9-6-5-7-10(2)12(9)14(8-15)11(3)13(16)17-4/h5-8,11H,1-4H3/t11-/m0/s1", "smiles": "C[C@H](N(C=O)c1c(C)cccc1C)C(=O)OC"}, {"compound_id": 3200045, "pref_name": "N,N,N',N'-TETRAMETHYLDODECANE-1,12-DIAMINE", "inchikey": "STZDFHAKFMWLAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H36N2/c1-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(3)4/h5-16H2,1-4H3", "smiles": "CN(C)CCCCCCCCCCCCN(C)C"}, {"compound_id": 2124027, "pref_name": "FLUPHENAZINE DECANOATE", "inchikey": "VIQCGTZFEYDQMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3", "smiles": "CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"}, {"compound_id": 3447122, "pref_name": "ACETYLSENKIRKINE", "inchikey": "ZOIAVVNLMDKOIV-CJRSJGLVSA-N", "inchi": "InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6-,16-7-/t13-,17-,21-/m1/s1", "smiles": "C\\C=C/1\\C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OC\\C\\2=C\\CN(C)CC[C@@H](OC1=O)C2=O"}, {"compound_id": 3240015, "pref_name": "7-HYDROXY-4-BENZOPYRONE", "inchikey": "WVJCRTSTRGRJJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O3/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5,10H", "smiles": "Oc1ccc2c(=O)ccoc2c1"}, {"compound_id": 3214821, "pref_name": "4,6-DIAMINOTOLUENE-2-SULPHONIC ACID", "inchikey": "AFUHLZJMSIKUOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O3S/c1-4-6(9)2-5(8)3-7(4)13(10,11)12/h2-3H,8-9H2,1H3,(H,10,11,12)", "smiles": "Cc1c(N)cc(N)cc1S(=O)(=O)O"}, {"compound_id": 3204867, "pref_name": "44-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXATETRATETRACONTYL PALMITATE", "inchikey": "WMYVMJQDMDCBNQ-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCCCC"}, {"compound_id": 2324877, "pref_name": "PRN-1371", "inchikey": "PUIXMSRTTHLNKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31)", "smiles": "C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1"}, {"compound_id": 3231204, "pref_name": "CHLORPROPHAM", "inchikey": "CWJSHJJYOPWUGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)", "smiles": "CC(C)OC(=O)Nc1cccc(Cl)c1"}, {"compound_id": 3257540, "pref_name": "DIETHYL (4-CYANOBENZYL)PHOSPHONATE", "inchikey": "MFXWOYIWKNJHPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16NO3P/c1-3-15-17(14,16-4-2)10-12-7-5-11(9-13)6-8-12/h5-8H,3-4,10H2,1-2H3", "smiles": "CCO[P](=O)(Cc1ccc(cc1)C#N)OCC"}, {"compound_id": 3219344, "pref_name": "2-PROPENOIC ACID, 3-(4-CHLOROPHENYL)-", "inchikey": "GXLIFJYFGMHYDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+", "smiles": "OC(=O)/C=C/c1ccc(Cl)cc1"}, {"compound_id": 3447965, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-(3-(P-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "QCEKGKYWMDZMMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-6-5-7-17(12-15)27-16-10-8-14(2)9-11-16/h5-12H,4,13H2,1-3H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2cccc(Oc3ccc(C)cc3)c2)c1Cl"}, {"compound_id": 3229743, "pref_name": "3-[1-(2-CARBOXYETHYL)-1H-BENZO[D]IMIDAZOL-2-YL]PROPANOIC ACID", "inchikey": "HIYOVKINRUARBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O4/c16-12(17)6-5-11-14-9-3-1-2-4-10(9)15(11)8-7-13(18)19/h1-4H,5-8H2,(H,16,17)(H,18,19)", "smiles": "C1=CC=C2C(=C1)N=C(N2CCC(=O)O)CCC(=O)O"}, {"compound_id": 3214972, "pref_name": "1-ETHOXY-4-METHYLDECENE", "inchikey": "DOKCVINUNJXDFD-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O/c1-4-6-7-8-10-13(3)11-9-12-14-5-2/h9,12-13H,4-8,10-11H2,1-3H3", "smiles": "O(C=CCC(C)CCCCCC)CC"}, {"compound_id": 3217164, "pref_name": "1-(CHLOROFORMYL)BENZYL ACETATE", "inchikey": "BERNQQVIUAZUHY-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9ClO3/c1-7(12)14-9(10(11)13)8-5-3-2-4-6-8/h2-6,9H,1H3", "smiles": "O=C(Cl)C(OC(=O)C)C=1C=CC=CC1"}, {"compound_id": 3209144, "pref_name": "TRICHLORO(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)SILANE", "inchikey": "PISDRBMXQBSCIP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H4Cl3F13Si/c9-25(10,11)2-1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24/h1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl"}, {"compound_id": 3208038, "pref_name": "PULEGOL", "inchikey": "JGVWYJDASSSGEK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3", "smiles": "OC1C(=C(C)C)CCC(C)C1"}, {"compound_id": 3426792, "pref_name": "(6-ALLYL-5-ETHYL-7-METHOXYIMIDAZO[1,2-A]PYRIMIDIN-2-YL)(PHENYL)METHANONE ", "inchikey": "GVDKGKWPOAMAQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O2/c1-4-9-14-16(5-2)22-12-15(20-19(22)21-18(14)24-3)17(23)13-10-7-6-8-11-13/h4,6-8,10-12H,1,5,9H2,2-3H3", "smiles": "CCc1c(CC=C)c(OC)nc2nc(cn12)C(=O)c3ccccc3"}, {"compound_id": 3254372, "pref_name": "HEX-3-ENYL ISOBUTYRATE", "inchikey": "OSMAJVWUIUORGC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3", "smiles": "CCC=CCCOC(=O)C(C)C"}, {"compound_id": 3254776, "pref_name": "PENTANE-2,3-DIOL", "inchikey": "XLMFDCKSFJWJTP-UHFFFAOYSA-N", "inchi": "InChI=1/C5H12O2/c1-3-5(7)4(2)6/h4-7H,3H2,1-2H3", "smiles": "OC(C)C(O)CC"}, {"compound_id": 3238537, "pref_name": "NOREXIMIDE", "inchikey": "GPIUUMROPXDNRH-RNGGSSJXSA-N", "inchi": "InChI=1S/C9H9NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h1-2,4-7H,3H2,(H,10,11,12)/t4-,5+,6+,7-", "smiles": "O=C1NC(=O)[C@H]2[C@H]3C[C@H](C=C3)[C@@H]12"}, {"compound_id": 3208944, "pref_name": "METHYL BENZIMIDATE HYDROCHLORIDE", "inchikey": "HDJNHVNQRJMWSH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9NO.ClH/c1-10-8(9)7-5-3-2-4-6-7;/h2-6,9H,1H3;1H", "smiles": "Cl.N=C(OC)C=1C=CC=CC1"}, {"compound_id": 3223598, "pref_name": "4-ETHYL-O-CRESOL", "inchikey": "QDQMEHXIUFCIGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-3-8-4-5-9(10)7(2)6-8/h4-6,10H,3H2,1-2H3", "smiles": "CCc1cc(C)c(O)cc1"}, {"compound_id": 3451008, "pref_name": "EPIRYANODINE", "inchikey": "JJSYXNQGLHBRRK-GVEACJFGSA-N", "inchi": "InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15-,17-,18+,19+,20+,21+,22-,23-,24-,25-/m1/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)[C@H](C)CC[C@]46O)[C@@]3(O)[C@]15C"}, {"compound_id": 3444992, "pref_name": "4-(3-(2-METHOXYBENZYLIDENEAMINO)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "BVXZXOLKLXNOPM-ZVHZXABRSA-N", "inchi": "InChI=1S/C22H19N5O4S/c1-31-20-9-5-2-6-15(20)14-24-27-21(28)18-7-3-4-8-19(18)26-22(27)25-16-10-12-17(13-11-16)32(23,29)30/h2-14H,1H3,(H,25,26)(H2,23,29,30)/b24-14+", "smiles": "COc1ccccc1\\C=N\\N2C(=Nc3ccccc3C2=O)Nc4ccc(cc4)S(=O)(=O)N"}, {"compound_id": 3247759, "pref_name": "(Z)-3-METHYLPENT-2-EN-1-YL ACETATE", "inchikey": "IJCQHJBYPARIAQ-ALCCZGGFSA-N", "inchi": "InChI=1/C8H14O2/c1-4-7(2)5-6-10-8(3)9/h5H,4,6H2,1-3H3", "smiles": "O=C(OCC=C(C)CC)C"}, {"compound_id": 2123373, "pref_name": "CEFUROXIME AXETIL", "inchikey": "KEJCWVGMRLCZQQ-YJBYXUATSA-N", "inchi": "InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1"}, {"compound_id": 3254175, "pref_name": "3-AMINO-5,6-DIMETHYL-1,2,4-TRIAZINE", "inchikey": "UIKGLXJNZXSPGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N4/c1-3-4(2)8-9-5(6)7-3/h1-2H3,(H2,6,7,9)", "smiles": "Cc1c(C)nc(N)nn1"}, {"compound_id": 3254051, "pref_name": "AMMONIUM PICRATE", "inchikey": "PADMMUFPGNGRGI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H3N3O7.H3N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;1H3", "smiles": "[NH4+].[O-]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3211580, "pref_name": "3-METHYL-4-PHENYLBUTAN-2-ONE", "inchikey": "YEHRTTZJTORGJL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3", "smiles": "O=C(C)C(C)CC=1C=CC=CC1"}, {"compound_id": 3245409, "pref_name": "(+)-3-METHYLADIPIC ACID", "inchikey": "SYEOWUNSTUDKGM-RXMQYKEDSA-N", "inchi": "InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m1/s1", "smiles": "C[C@H](CCC([O-])=O)CC([O-])=O"}, {"compound_id": 3231919, "pref_name": "GLYCERYL BORATE", "inchikey": "PEEKVIHQOHJITP-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O3.BH3O3/c4-1-3(6)2-5;2-1(3)4/h3-6H,1-2H2;2-4H", "smiles": "B(O)(O)O.C(C(CO)O)O"}, {"compound_id": 3203412, "pref_name": "ICOSYL PALMITATE", "inchikey": "OMQAAHBXTQQRLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h3-35H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC"}, {"compound_id": 3456161, "pref_name": "3-(3-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)PROPOXY)-1-METHYL-5-PHENYL-1H-PYRAZOLE", "inchikey": "ULKJCMIJDDGHQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl4N2O3/c1-28-19(15-6-3-2-4-7-15)14-21(27-28)30-9-5-10-31-22-17(23)12-16(13-18(22)24)29-11-8-20(25)26/h2-4,6-8,12-14H,5,9-11H2,1H3", "smiles": "Cn1nc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1c3ccccc3"}, {"compound_id": 3241117, "pref_name": "METHYL 5-AMINO-4-CYANO-3-METHYLTHIOPHENE-2-CARBOXYLATE", "inchikey": "PDDIXJQTRLVRCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2O2S/c1-4-5(3-9)7(10)13-6(4)8(11)12-2/h10H2,1-2H3", "smiles": "COC(=O)c1sc(N)c(C#N)c1C"}, {"compound_id": 3454250, "pref_name": "N-TERT-BUTYL-3,5-DIMETHYL-N'-(4-METHYLBENZOYL)BENZOHYDRAZIDE", "inchikey": "JVFOOYPQMZNPHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26N2O2/c1-14-7-9-17(10-8-14)19(24)22-23(21(4,5)6)20(25)18-12-15(2)11-16(3)13-18/h7-13H,1-6H3,(H,22,24)", "smiles": "Cc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C"}, {"compound_id": 3458695, "pref_name": 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HYDROCHLORIDE", "inchikey": "PUXOYQIZZIWCHH-NSLUPJTDSA-N", "inchi": "InChI=1S/C27H41N5O4.ClH/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3;/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3;1H/t21-,22+;/m1./s1", "smiles": "COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21.Cl"}, {"compound_id": 3251813, "pref_name": "P-(TRIFLUOROMETHOXY)BENZALDEHYDE", "inchikey": "XQNVDQZWOBPLQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H", "smiles": "O=CC1=CC=C(OC(F)(F)F)C=C1"}, {"compound_id": 3216161, "pref_name": "A,2-DIMETHYL-4-NITRO-1H-IMIDAZOLE-1-ETHANOL", "inchikey": "JRXLILGOSVVPCW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11N3O3/c1-5(11)3-9-4-7(10(12)13)8-6(9)2/h4-5,11H,3H2,1-2H3", "smiles": "O=[N+]([O-])C=1N=C(N(C1)CC(O)C)C"}, {"compound_id": 3193817, "pref_name": "(E)-NON-6-EN-1-OL", "inchikey": "XJHRZBIBSSVCEL-ONEGZZNKSA-N", "inchi": "InChI=1/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3", "smiles": "CCC=CCCCCCO"}, {"compound_id": 3436461, "pref_name": "3-(5-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-2-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "RHOSXXCSXMRGDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13N3O2S/c25-14-10-11-18-17(12-14)23-21(27-18)24-19(13-6-2-1-3-7-13)22-16-9-5-4-8-15(16)20(24)26/h1-12,25H", "smiles": "Oc1ccc2sc(nc2c1)N3C(=O)c4ccccc4N=C3c5ccccc5"}, {"compound_id": 3436136, "pref_name": "1-(2,4-DIFLUOROPHENYL)-3-(4-METHOXYPHENYL)PROPANE-1,3-DIONE", "inchikey": "YJAZWXNCHSSYGF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12F2O3/c1-21-12-5-2-10(3-6-12)15(19)9-16(20)13-7-4-11(17)8-14(13)18/h2-8H,9H2,1H3", "smiles": "COc1ccc(cc1)C(=O)CC(=O)c2ccc(F)cc2F"}, {"compound_id": 3245696, "pref_name": "1-[4-METHYL-5-(3-METHYL-2-BUTENYL)-3-CYCLOHEXEN-1-YL]ETHAN-1-ONE", "inchikey": "AAKUUHILWZWNCL-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-10(2)5-7-13-9-14(12(4)15)8-6-11(13)3/h5-6,13-14H,7-9H2,1-4H3", "smiles": "O=C(C)C1CC=C(C)C(CC=C(C)C)C1"}, {"compound_id": 2124508, "pref_name": "LOMITAPIDE MESYLATE", "inchikey": "QKVKOFVWUHNEBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H37F6N3O2.CH4O3S/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45;1-5(2,3)4/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49);1H3,(H,2,3,4)", "smiles": "CS(=O)(=O)O.O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1"}, {"compound_id": 2123312, "pref_name": "CANDICIDIN", "inchikey": "OPGSFDUODIJJGF-JBUZINEHSA-N", "inchi": "InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1", "smiles": "CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1"}, {"compound_id": 3220162, "pref_name": "ARTEMETIN", "inchikey": "RIGYMJVFEJNCKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3", "smiles": "COc1c(OC)cc(cc1)c1c(OC)c(=O)c2c(O)c(OC)c(OC)cc2o1"}, {"compound_id": 3441737, "pref_name": "2-(4-CHLORO-3-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)PHENYL)HEXAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE", "inchikey": "GODOUJWZWLUNRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17ClF2N4O3/c1-9-22-25(18(28)23(9)17(20)21)14-8-10(6-7-13(14)19)24-15(26)11-4-2-3-5-12(11)16(24)27/h6-8,11-12,17H,2-5H2,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(ccc2Cl)N3C(=O)C4CCCCC4C3=O"}, {"compound_id": 3220772, "pref_name": "2-ETHOXYETHANOL", "inchikey": "ZNQVEEAIQZEUHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3", "smiles": "CCOCCO"}, {"compound_id": 3440332, "pref_name": "(E)-METHYL 2-(2-((2-(1-ACETYL-5-(4-ETHYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "LVZFHVHPSIUKHC-NHFJDJAPSA-N", "inchi": "InChI=1S/C31H32N2O5/c1-5-22-14-16-23(17-15-22)29-18-28(32-33(29)21(2)34)26-12-8-9-13-30(26)38-19-24-10-6-7-11-25(24)27(20-36-3)31(35)37-4/h6-17,20,29H,5,18-19H2,1-4H3/b27-20+", "smiles": "CCc1ccc(cc1)C2CC(=NN2C(=O)C)c3ccccc3OCc4ccccc4\\C(=C/OC)\\C(=O)OC"}, {"compound_id": 3249179, "pref_name": "XENYHEXENIC ACID", "inchikey": "ZVRCODPBROUJIT-NSCUHMNNSA-N", "inchi": "InChI=1S/C18H18O2/c1-2-3-9-17(18(19)20)16-12-10-15(11-13-16)14-7-5-4-6-8-14/h2-8,10-13,17H,9H2,1H3,(H,19,20)/b3-2+", "smiles": "CC=CCC(C(O)=O)c1ccc(cc1)c2ccccc2"}, {"compound_id": 3453000, "pref_name": "2-BROMO-N'-[(1Z)-(2-CHLOROPHENYL)METHYLENE]-5-METHOXYBENZOHYDRAZIDE", "inchikey": "BZMRYLRXNSHWMM-NVMNQCDNSA-N", "inchi": "InChI=1S/C15H12BrClN2O2/c1-21-11-6-7-13(16)12(8-11)15(20)19-18-9-10-4-2-3-5-14(10)17/h2-9H,1H3,(H,19,20)/b18-9-", "smiles": "COc1ccc(Br)c(c1)C(=O)N\\N=C/c2ccccc2Cl"}, {"compound_id": 3204876, "pref_name": "2-HEXYL-1,4,7,10,13-PENTAOXACYCLOPENTADECANE", "inchikey": "RANNPNXRABIJJU-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O5/c1-2-3-4-5-6-16-15-20-12-11-18-8-7-17-9-10-19-13-14-21-16/h16H,2-15H2,1H3", "smiles": "O1CCOCCOCC(OCCOCC1)CCCCCC"}, {"compound_id": 3226815, "pref_name": "TETRASODIUM 4-(BENZOYLAMINO)-5-HYDROXY-6-[[1-SULPHONATO-6-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]-2-NAPHTHYL]AZO]NAPHTHALENE-1,7-DISULPHONATE", "inchikey": "IYSLRGNHTGJLSK-UHFFFAOYSA-J", "inchi": "InChI=1/C29H23N3O17S5.4Na/c33-27-25-20(23(51(37,38)39)11-10-21(25)30-29(34)16-4-2-1-3-5-16)15-24(52(40,41)42)26(27)32-31-22-9-6-17-14-18(7-8-19(17)28(22)53(43,44)45)50(35,36)13-12-49-54(46,47)48;;;;/h1-11,14-15,33H,12-13H2,(H,30,34)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(C=2C=C(C(N=NC=3C=CC4=CC(=CC=C4C3S(=O)(=O)[O-])S(=O)(=O)CCOS(=O)(=O)[O-])=C(O)C12)S(=O)(=O)[O-])S(=O)(=O)[O-])C=5C=CC=CC5"}, {"compound_id": 3459651, "pref_name": "9-CHLORO-12(H)-QUINO[3,4-B][1,4]BENZOTHIAZINE", "inchikey": "JWDGGFMNFDEQOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClN2S/c16-9-5-6-12-13(7-9)19-14-8-17-11-4-2-1-3-10(11)15(14)18-12/h1-8,18H", "smiles": "Clc1ccc2Nc3c(Sc2c1)cnc4ccccc34"}, {"compound_id": 3194947, "pref_name": "1,2,5,6,9-PENTABROMO-10-OXOCYCLODODECANE", "inchikey": "AFMYYVDAUWFAAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17Br5O/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-11H,1-6H2", "smiles": "BrC1CCC(Br)C(Br)CCC(=O)C(Br)CCC1Br"}, {"compound_id": 3256833, "pref_name": "(9Z,12Z)-OCTADECA-9,12-DIENOYL CHLORIDE", "inchikey": "FBWMYSQUTZRHAT-HZJYTTRNSA-N", "inchi": "InChI=1/C18H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3", "smiles": "O=C(Cl)CCCCCCCC=CCC=CCCCCC"}, {"compound_id": 3206445, "pref_name": "1-METHYLPENTYL ACRYLATE", "inchikey": "HRKWOOHVRHBXHJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-4-6-7-8(3)11-9(10)5-2/h5,8H,2,4,6-7H2,1,3H3", "smiles": "O=C(OC(C)CCCC)C=C"}, {"compound_id": 3202907, "pref_name": "1,3-PROPANEDIAMINE, N,N''-1,2-ETHANEDIYLBIS-", "inchikey": "RXFCIXRFAJRBSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2", "smiles": "NCCCNCCNCCCN"}, {"compound_id": 3213334, "pref_name": "SULFOCARBATHIONE", "inchikey": "UEKOYEYXLALUCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO2S3/c7-11(8)2-1-4(3-11)6-5(9)10/h4H,1-3H2,(H2,6,9,10)", "smiles": "SC(=S)NC1CCS(=O)(=O)C1"}, {"compound_id": 3197478, "pref_name": "4-(DIETHYLAMINO)BENZALDEHYDE [[4-(DIETHYLAMINO)PHENYL]METHYLENE]HYDRAZONE", "inchikey": "LKNAOEKIUMUWHF-AALPEOGESA-N", "inchi": "InChI=1/C22H30N4/c1-5-25(6-2)21-13-9-19(10-14-21)17-23-24-18-20-11-15-22(16-12-20)26(7-3)8-4/h9-18H,5-8H2,1-4H3", "smiles": "N(N=CC1=CC=C(C=C1)N(CC)CC)=CC2=CC=C(C=C2)N(CC)CC"}, {"compound_id": 3441785, "pref_name": "O,O-DIETHYL-S-3-PHTHALIMIDOPROPYL PHOSPHOROTHIOATE", "inchikey": "QBOYFUNEVAOEDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20NO5PS/c1-3-20-22(19,21-4-2)23-11-7-10-16-14(17)12-8-5-6-9-13(12)15(16)18/h5-6,8-9H,3-4,7,10-11H2,1-2H3", "smiles": "CCOP(=O)(OCC)SCCCN1C(=O)c2ccccc2C1=O"}, {"compound_id": 3219476, "pref_name": "6,6-DIMETHYL-2-METHYLENEBICYCLO[3.1.1]HEPT-3-YL ACETATE", "inchikey": "UDBAGFUFASPUFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3", "smiles": "CC(=O)OC1CC2CC(C1=C)C2(C)C"}, {"compound_id": 3195491, "pref_name": "BENZOIC ACID, 5-(AMINOSULFONYL)-2-CHLORO-", "inchikey": "LWDSANAOYPHQAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)(H2,9,12,13)", "smiles": "NS(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1"}, {"compound_id": 3193985, "pref_name": "METAZACHLOR BH 479-9", "inchikey": "DYCHUHSHQIYFAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)", "smiles": "Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(=O)CC(O)=O"}, {"compound_id": 3256480, "pref_name": "3-AMINO-2,4-DICHLOROPHENOL", "inchikey": "SYRZWFBWUASJJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl2NO/c7-3-1-2-4(10)5(8)6(3)9/h1-2,10H,9H2", "smiles": "Nc1c(Cl)ccc(O)c1Cl"}, {"compound_id": 3213106, "pref_name": "2,5-CYCLOHEXADIENE-1,4-DIONE, 2,6-DIIODO-", "inchikey": "KANJSWOVFIVFDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H2I2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H", "smiles": "IC1=CC(=O)C=C(I)C1=O"}, {"compound_id": 3448580, "pref_name": "6-METHYL-2-OXO-2H-PYRAN-4-YL 3-P-TOLYLACRYLATE", "inchikey": "MLGPTXWGBITNIY-BQYQJAHWSA-N", "inchi": "InChI=1S/C16H14O4/c1-11-3-5-13(6-4-11)7-8-15(17)20-14-9-12(2)19-16(18)10-14/h3-10H,1-2H3/b8-7+", "smiles": "CC1=CC(=CC(=O)O1)OC(=O)\\C=C\\c2ccc(C)cc2"}, {"compound_id": 3460863, "pref_name": "{(R)-3-[(1S,2S,4R)-4-((S)-1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-2-HYDROXY-1-ISOBUTYL-PENTYLAMINO]-1-METHANESULFONYLMETHYL-2-OXO-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER", "inchikey": "KTWYKTCSOLBNMZ-ANZRSOPBSA-N", "inchi": "InChI=1S/C32H54N4O8S/c1-20(2)15-24(33-18-27(38)25(19-45(9,42)43)35-31(41)44-32(6,7)8)26(37)16-22(5)29(39)36-28(21(3)4)30(40)34-17-23-13-11-10-12-14-23/h10-14,20-22,24-26,28,33,37H,15-19H2,1-9H3,(H,34,40)(H,35,41)(H,36,39)/t22-,24+,25+,26+,28+/m1/s1", "smiles": "CC(C)C[C@H](NCC(=O)[C@H](CS(=O)(=O)C)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1"}, {"compound_id": 3210626, "pref_name": "MINAXOLONE", "inchikey": "NCGLTZSBTFVVAW-KNXRZYMVSA-N", "inchi": "InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1", "smiles": "CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)C[C@H]([C@H]23)N(C)C)C[C@@H]1O"}, {"compound_id": 3437369, "pref_name": "5,5-DIPHENYL-3-[2-(4-P-TOLYL-PIPERAZIN-1-YL)-ETHYL]-IMIDAZOLIDINE-2,4-DIONE", "inchikey": "PUMYGRIOZYBVIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N4O2/c1-22-12-14-25(15-13-22)31-19-16-30(17-20-31)18-21-32-26(33)28(29-27(32)34,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15H,16-21H2,1H3,(H,29,34)", "smiles": "Cc1ccc(cc1)N2CCN(CCN3C(=O)NC(C3=O)(c4ccccc4)c5ccccc5)CC2"}, {"compound_id": 2321471, "pref_name": "SODIUM PHOSPHATE, DIBASIC", "inchikey": "KDQPSPMLNJTZAL-UHFFFAOYSA-L", "inchi": "InChI=1S/2Na.H3O4P.2H2O/c;;1-5(2,3)4;;/h;;(H3,1,2,3,4);2*1H2/q2*+1;;;/p-2", "smiles": "O.O.O=P([O-])([O-])O.[Na+].[Na+]"}, {"compound_id": 3435172, "pref_name": "2-NITRO-4-(2-NITROPHENYL)THIOPHENE", "inchikey": "YLXCQXGUMFXLSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2O4S/c13-11(14)9-4-2-1-3-8(9)7-5-10(12(15)16)17-6-7/h1-6H", "smiles": "[O-][N+](=O)c1cc(cs1)c2ccccc2[N+](=O)[O-]"}, {"compound_id": 3200683, "pref_name": "DESMETHYLNORFLURAZON", "inchikey": "VYYIBOGGJBEGGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7ClF3N3O/c12-9-8(16)5-17-18(10(9)19)7-3-1-6(2-4-7)11(13,14)15/h1-5H,16H2", "smiles": "Nc1cnn(-c2ccc(cc2)C(F)(F)F)c(=O)c1Cl"}, {"compound_id": 3251239, "pref_name": "N-(2,4-DINITROPHENYL)-2,4,6-TRINITROANILINE", "inchikey": "VSGCEWSTFLCCNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6N6O10/c19-14(20)6-1-2-8(9(3-6)16(23)24)13-12-10(17(25)26)4-7(15(21)22)5-11(12)18(27)28/h1-5,13H", "smiles": "[O-][N+](=O)c1cc(c(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])cc1)[N+](=O)[O-]"}, {"compound_id": 3459265, "pref_name": "METHYL 3-(3-CHLORO-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YLTHIO)PROPANOATE", "inchikey": "HKWJIWWZURTEOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO4S/c1-19-10(16)6-7-20-14-11(15)12(17)8-4-2-3-5-9(8)13(14)18/h2-5H,6-7H2,1H3", "smiles": "COC(=O)CCSC1=C(Cl)C(=O)c2ccccc2C1=O"}, {"compound_id": 3439679, "pref_name": "(4-METHYL-BENZYLIDENE)-[2-(2-METHYL-5-NITRO-IMIDAZOL-1-YL)-ETHYL]-AMINE", "inchikey": "ZIMXBXLMAFCANV-OQLLNIDSSA-N", "inchi": "InChI=1S/C14H16N4O2/c1-11-3-5-13(6-4-11)9-15-7-8-17-12(2)16-10-14(17)18(19)20/h3-6,9-10H,7-8H2,1-2H3/b15-9+", "smiles": "Cc1ccc(\\C=N\\CCn2c(C)ncc2[N+](=O)[O-])cc1"}, {"compound_id": 3446127, "pref_name": "(E)-1-(4-MORPHOLINOPHENYL)-3-(3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "KSYKOFZSABMNIC-RUDMXATFSA-N", "inchi": "InChI=1S/C19H18N2O4/c22-19(9-4-15-2-1-3-18(14-15)21(23)24)16-5-7-17(8-6-16)20-10-12-25-13-11-20/h1-9,14H,10-13H2/b9-4+", "smiles": "[O-][N+](=O)c1cccc(\\C=C\\C(=O)c2ccc(cc2)N3CCOCC3)c1"}, {"compound_id": 3246421, "pref_name": "1-[2-[[2-CHLORO-4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]ETHYL]-4-METHYLPYRIDINIUM CHLORIDE", "inchikey": "DJJBNWJHPZGBMV-UHFFFAOYSA-M", "inchi": "InChI=1/C20H19ClN5O2.ClH/c1-15-8-11-25(12-9-15)13-10-22-20-7-4-17(14-19(20)21)24-23-16-2-5-18(6-3-16)26(27)28;/h2-9,11-12,14,22H,10,13H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].O=[N+]([O-])C1=CC=C(N=NC2=CC=C(NCC[N+]3=CC=C(C=C3)C)C(Cl)=C2)C=C1"}, {"compound_id": 3253822, "pref_name": "SODIUM HYDROGEN N,N-DIMETHYL-10-(SULPHONATOOXY)OCTADECANAMIDATE", "inchikey": "KCWIJBWWCQBVGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H39NO7S/c1-21(2)19(22)16-12-8-4-3-6-10-14-18(28-29(25,26)27)15-11-7-5-9-13-17-20(23)24/h18H,3-17H2,1-2H3,(H,23,24)(H,25,26,27)", "smiles": "[Na+].CN(C)C(=O)CCCCCCCCC(CCCCCCCC(O)=O)O[S]([O-])(=O)=O"}, {"compound_id": 3206702, "pref_name": "1-DODECANAMINIUM, N-ETHYL-N,N-DIMETHYL-, ETHYL SULFATE", "inchikey": "KQPPJWHBSYEOKV-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H36N/c1-5-7-8-9-10-11-12-13-14-15-16-17(3,4)6-2/h5-16H2,1-4H3/q+1", "smiles": "CCOS(=O)(=O)[O-].CCCCCCCCCCCC[N+](C)(C)CC"}, {"compound_id": 3199678, "pref_name": "6-CYANOPURINE", "inchikey": "NHYQQYMSESLQDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,(H,8,9,10,11)", "smiles": "N#Cc1ncnc2c1[nH]cn2"}, {"compound_id": 3235419, "pref_name": "12:2 FLUOROTELOMER UNSATURATED CARBOXYLIC ACID", "inchikey": "ZJROEBVHBRPCSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4F24O2/c15-2(1-3(39)40)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)38/h2H,1H2,(H,39,40)", "smiles": "FC(C(F)(C(F)(C(C(F)CC(O)=O)(F)F)F)F)(C(F)(F)C(F)(F)C(F)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)F)F"}, {"compound_id": 3436504, "pref_name": "(Z)-N,N-DIBENZYL-2-(4-NITROBENZYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "CUCMNMXMYMYNGV-HAHDFKILSA-N", "inchi": "InChI=1S/C22H20N4O2S/c27-26(28)21-13-11-18(12-14-21)15-23-24-22(29)25(16-19-7-3-1-4-8-19)17-20-9-5-2-6-10-20/h1-15H,16-17H2,(H,24,29)/b23-15-", "smiles": "[O-][N+](=O)c1ccc(\\C=N/NC(=S)N(Cc2ccccc2)Cc3ccccc3)cc1"}, {"compound_id": 2127478, "pref_name": "NALOXONE", "inchikey": "UZHSEJADLWPNLE-GRGSLBFTSA-N", "inchi": "InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1", "smiles": "C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5"}, {"compound_id": 3212721, "pref_name": "1-CHLORO-N,N,N',N',N'',N''-HEXAMETHYLSILANETRIAMINE", "inchikey": "YLZCZVGQEADVNK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H18ClN3Si/c1-8(2)11(7,9(3)4)10(5)6/h1-6H3", "smiles": "Cl[Si](N(C)C)(N(C)C)N(C)C"}, {"compound_id": 3219575, "pref_name": "FORFENIMEX", "inchikey": "JRBXPUUAYKCCLQ-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H11NO4/c10-8(9(13)14)5-1-2-6(4-11)7(12)3-5/h1-3,8,11-12H,4,10H2,(H,13,14)/t8-/m0/s1", "smiles": "c1cc(c(cc1[C@@H](C(=O)O)N)O)CO"}, {"compound_id": 3451075, "pref_name": "N-(3,5-DIMETHOXYBENZYL)DODECANAMIDE", "inchikey": "KMAKKMWEWQIUPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H35NO3/c1-4-5-6-7-8-9-10-11-12-13-21(23)22-17-18-14-19(24-2)16-20(15-18)25-3/h14-16H,4-13,17H2,1-3H3,(H,22,23)", "smiles": "CCCCCCCCCCCC(=O)NCc1cc(OC)cc(OC)c1"}, {"compound_id": 3452729, "pref_name": "4-(4-(7-PHENOXYHEPTYL)PIPERAZIN-1-YL)BUTAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "ROXHJJKJMBMXSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H37N3O.3ClH/c22-13-7-9-15-24-18-16-23(17-19-24)14-8-2-1-3-10-20-25-21-11-5-4-6-12-21;;;/h4-6,11-12H,1-3,7-10,13-20,22H2;3*1H", "smiles": "Cl.Cl.Cl.NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1"}, {"compound_id": 3457022, "pref_name": "4,7-BIS(4-METHOXYPHENYL)-6-HYDROXY-5-METHOXYBENZO[D]THIAZOLE", "inchikey": "HHZHOMXMQXTDKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21NO4S/c1-25-16-9-5-14(6-10-16)18-20-23(29-13-24-20)19(22(28-4)21(18)27-3)15-7-11-17(26-2)12-8-15/h5-13H,1-4H3", "smiles": "COc1ccc(cc1)c2c(OC)c(OC)c(c3ccc(OC)cc3)c4scnc24"}, {"compound_id": 2127270, "pref_name": "LYMECYCLINE", "inchikey": "AHEVKYYGXVEWNO-UEPZRUIBSA-N", "inchi": "InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1", "smiles": "CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12"}, {"compound_id": 3448825, "pref_name": "(2R,3S,3AS,9BR)-2-ETHYL-3-(NAPHTHALEN-2-YLMETHOXY)-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMENE", "inchikey": "SRRVHOQSQMKOLD-LWSSLDFYSA-N", "inchi": "InChI=1S/C24H24O3/c1-2-21-23(24-22(27-21)20-10-6-5-9-19(20)15-26-24)25-14-16-11-12-17-7-3-4-8-18(17)13-16/h3-13,21-24H,2,14-15H2,1H3/t21-,22-,23+,24+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OCc4ccc5ccccc5c4"}, {"compound_id": 3257709, "pref_name": "1-(4-METHOXY-2,3,6-TRIMETHYLPHENYL)-3-METHYLPENTA-1,4-DIEN-3-OL", "inchikey": "DLEFXRUYVNNBFL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H22O2/c1-7-16(5,17)9-8-14-11(2)10-15(18-6)13(4)12(14)3/h7-10,17H,1H2,2-6H3", "smiles": "OC(C=C)(C=CC=1C(=CC(OC)=C(C1C)C)C)C"}, {"compound_id": 3445752, "pref_name": "2-(4-FLUOROPHENYL)-1H-INDOLE", "inchikey": "VLHGDCJIDNVRFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10FN/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9,16H", "smiles": "Fc1ccc(cc1)c2cc3ccccc3[nH]2"}, {"compound_id": 3238471, "pref_name": "CALCIUM BIS[4-[[3-[[2-HYDROXY-3-[[(4-METHOXYPHENYL)AMINO]CARBONYL]-1-NAPHTHYL]AZO]-4-METHYLBENZOYL]AMINO]BENZENESULPHONATE]", "inchikey": "GKPNTENSJLYPAC-UHFFFAOYSA-L", "inchi": "InChI=1/2C32H26N4O7S.Ca/c2*1-19-7-8-21(31(38)33-23-11-15-25(16-12-23)44(40,41)42)18-28(19)35-36-29-26-6-4-3-5-20(26)17-27(30(29)37)32(39)34-22-9-13-24(43-2)14-10-22;/h2*3-18,37H,1-2H3,(H,33,38)(H,34,39)(H,40,41,42);/q;;+2/p-2", "smiles": "[Ca+2].O=C(NC1=CC=C(C=C1)S(=O)(=O)[O-])C2=CC=C(C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC=C(OC)C=C5)=C2)C.O=C(NC1=CC=C(C=C1)S(=O)(=O)[O-])C2=CC=C(C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC=C(OC)C=C5)=C2)C"}, {"compound_id": 3236382, "pref_name": "(9Z,21E)-2,6,13,15,17-PENTAHYDROXY-11-METHOXY-3,7,12,14,16,18,22-HEPTAMETHYL-30-[4-(2-METHYLPROPYL)PIPERAZIN-1-YL]-8,27,38-TRIOXA-24,34-DIAZAHEXACYCLO[23.11.1.14,7.05,36.026,35.028,33]OCTATRIACONTA-1,3,5,9,19,21,25,28,30,33,35-UNDECAENE-23,32,37-TRIONE", "inchikey": "RWEULXPDQXZYGN-GULGPRAJSA-N", "inchi": "InChI=1S/C49H62N4O12/c1-23(2)22-52-15-17-53(18-16-52)30-20-31(54)37-33(21-30)64-46-38(50-37)34-35-43(58)29(8)45-36(34)47(60)49(9,65-45)63-19-14-32(62-10)26(5)41(56)28(7)42(57)27(6)40(55)24(3)12-11-13-25(4)48(61)51-39(46)44(35)59/h11-14,19-21,23-24,26-28,32,40-42,54-58H,15-18,22H2,1-10H3,(H,51,61)/b12-11?,19-14-,25-13+", "smiles": "CC(C)CN1CCN(CC1)c1cc(c2c(c1)oc1c(c3c4c(c(C)c5c3C(=O)C(C)(O/C=CC(C(C)C(C(C)C(C(C)C(C(C)C=C/C=C(C)/C(=Nc1c4=O)O)O)O)O)OC)O5)O)n2)O"}, {"compound_id": 3203837, "pref_name": "DODECYL (3-ISOCYANATO-4-METHYLPHENYL)-CARBAMATE", "inchikey": "HBPPVBFDVNBDMA-UHFFFAOYSA-N", "inchi": "InChI=1/C21H32N2O3/c1-3-4-5-6-7-8-9-10-11-12-15-26-21(25)23-19-14-13-18(2)20(16-19)22-17-24/h13-14,16H,3-12,15H2,1-2H3,(H,23,25)", "smiles": "O=C=NC1=CC(=CC=C1C)NC(=O)OCCCCCCCCCCCC"}, {"compound_id": 3207991, "pref_name": "ALLYL(3-CHLORO-2-HYDROXYPROPYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "ROHZEENBJZUCSE-UHFFFAOYSA-M", "inchi": "InChI=1/C8H17ClNO.ClH/c1-4-5-10(2,3)7-8(11)6-9;/h4,8,11H,1,5-7H2,2-3H3;1H/q+1;/p-1", "smiles": "[Cl-].ClCC(O)C[N+](C)(C)CC=C"}, {"compound_id": 3429751, "pref_name": "4-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)MORPHOLINE ", "inchikey": "JUKUHNUKMFGLIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19BrClNO2/c19-16-3-6-18(23-13-14-1-4-17(20)5-2-14)15(11-16)12-21-7-9-22-10-8-21/h1-6,11H,7-10,12-13H2", "smiles": "Clc1ccc(COc2ccc(Br)cc2CN3CCOCC3)cc1"}, {"compound_id": 3195277, "pref_name": "1,4-BENZENEDIAMINE, N1-(1,4-DIMETHYLPENTYL)-", "inchikey": "MDDXGELKFXXQDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22N2/c1-10(2)4-5-11(3)15-13-8-6-12(14)7-9-13/h6-11,15H,4-5,14H2,1-3H3", "smiles": "CC(C)CCC(C)Nc1ccc(N)cc1"}, {"compound_id": 2124619, "pref_name": "METHDILAZINE", "inchikey": "HTMIBDQKFHUPSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3", "smiles": "CN1CCC(CN2c3ccccc3Sc3ccccc32)C1"}, {"compound_id": 3247856, "pref_name": "ACETALDEHYDE PHENYLHYDRAZONE", "inchikey": "KURBTRNHGDQKOS-MBXJOHMKSA-N", "inchi": "InChI=1/C8H10N2/c1-2-9-10-8-6-4-3-5-7-8/h2-7,10H,1H3", "smiles": "N(=CC)NC=1C=CC=CC1"}, {"compound_id": 3215161, "pref_name": "4-(2-ETHYLHEXYL) 1-(OCTADEC-9-ENYL) MALATE", "inchikey": "SXJPEFGFOXWMFO-UHFFFAOYSA-N", "inchi": "InChI=1/C30H56O5/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-34-30(33)28(31)25-29(32)35-26-27(6-3)23-8-5-2/h14-15,27-28,31H,4-13,16-26H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CC(O)C(=O)OCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3439869, "pref_name": "3-{5-[4-{4-[(4-CHLORO-PHENYL)-PHENYL-METHYL]-PIPERAZIN-1-YL}-6-(QUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "MXRJOIUHKRRDJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H29ClN8O4S/c41-29-17-15-27(16-18-29)34(26-8-2-1-3-9-26)48-20-22-49(23-21-48)37-43-38(52-32-14-6-11-25-12-7-19-42-33(25)32)45-39(44-37)54-40-47-46-35(53-40)30-24-28-10-4-5-13-31(28)51-36(30)50/h1-19,24,34H,20-23H2", "smiles": "Clc1ccc(cc1)C(N2CCN(CC2)c3nc(Oc4cccc5cccnc45)nc(Sc6oc(nn6)C7=Cc8ccccc8OC7=O)n3)c9ccccc9"}, {"compound_id": 3225176, "pref_name": "2,3-BUTANEDITHIOL", "inchikey": "TWWSEEHCVDRRRI-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+", "smiles": "CC(S)C(C)S"}, {"compound_id": 3207622, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 6 EO", "inchikey": "BGTZEQVWUZNMIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-32-21-23-34-25-27-36-29-30-37-28-26-35-24-22-33-20-18-31/h31H,2-30H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3440540, "pref_name": "ETHYL ISONIPECOTATE", "inchikey": "RUJPPJYDHHAEEK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h7,9H,2-6H2,1H3", "smiles": "CCOC(=O)C1CCNCC1"}, {"compound_id": 3194182, "pref_name": "N-METHYLPERFLUOROOCTANESULFONAMIDE (N-MEFOSA)", "inchikey": "SRMWNTGHXHOWBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3", "smiles": "FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)F)C(F)(F)S(=O)(NC)=O"}, {"compound_id": 3445644, "pref_name": "7-PHENYL-7H-BENZO[7,8]CHROMENO[2,3-D]PYRIMIDINE-8,10(9H,11H)-DITHIONE", "inchikey": "XNVMBVJNYWEIFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14N2OS2/c25-20-17-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)18(15)24-19(17)22-21(26)23-20/h1-11,16H,(H2,22,23,25,26)", "smiles": "S=C1NC2=C(C(c3ccccc3)c4ccc5ccccc5c4O2)C(=S)N1"}, {"compound_id": 3192873, "pref_name": "N,N,7-TRIMETHYL-1,2,4-BENZOTRIAZIN-3-AMINE 1-OXIDE", "inchikey": "JXTRWBHIQTVXTI-UHFFFAOYSA-N", "inchi": 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3197405, "pref_name": "IODINE, BIS(ACETATO-.KAPPA.O)PHENYL-", "inchikey": "ZBIKORITPGTTGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11IO4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-7H,1-2H3", "smiles": "CC(=O)O[I](OC(=O)C)c1ccccc1"}, {"compound_id": 3254274, "pref_name": "(R)-(+)-1-PHENYL-1,3-PROPANEDIOL", "inchikey": "RRVFYOSEKOTFOG-SECBINFHSA-N", "inchi": "InChI=1S/C9H12O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m1/s1", "smiles": "C1=CC=C(C=C1)C(CCO)O"}, {"compound_id": 3262098, "pref_name": "STRYCHNIDIN-10-ONE, 2,3-DIMETHOXY-, MONO[(R)-1-METHYLHEPTYL 1,2-BENZENEDICARBOXYLATE]", "inchikey": "PNPWBSVIPQUSCS-LLVKDONJSA-N", "inchi": "InChI=1S/C16H22O4/c1-3-4-5-6-8-11(2)12-9-7-10-13(15(17)18)14(12)16(19)20/h7,9-11H,3-6,8H2,1-2H3,(H,17,18)(H,19,20)/t11-/m1/s1", "smiles": "CCCCCC[C@@H](C)c1cccc(C(O)=O)c1C(O)=O.COc2cc3N4[C@H]5[C@@H]6[C@H](CC4=O)OCC=C7CN8CC[C@]5([C@@H]8C[C@H]67)c3cc2OC"}, {"compound_id": 3262064, "pref_name": 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"NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 2123026, "pref_name": "ANILERIDINE PHOSPHATE", "inchikey": "FLQCEKVTYABVSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28N2O2.H3O4P/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18;1-5(2,3)4/h3-11H,2,12-17,23H2,1H3;(H3,1,2,3,4)", "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.O=P(O)(O)O"}, {"compound_id": 3433932, "pref_name": "(E)-4-ETHOXY-4-OXOBUT-2-ENYL 2-CHLORO-5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)BENZOATE", "inchikey": "QNLVEEPULCBBEU-ONEGZZNKSA-N", "inchi": "InChI=1S/C20H15Cl2F3O5/c1-2-28-18(26)4-3-9-29-19(27)14-11-13(6-7-15(14)21)30-17-8-5-12(10-16(17)22)20(23,24)25/h3-8,10-11H,2,9H2,1H3/b4-3+", "smiles": "CCOC(=O)\\C=C\\COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl"}, {"compound_id": 3261048, "pref_name": "DISODIUM [(9,10-DIHYDRO-5-HYDROXY-9,10-DIOXO-1,4-ANTHRYLENE)BIS(IMINOCYCLOHEXANE-1,2-DIYLMETHYLENE)]BIS(BENZENESULPHONATE)", "inchikey": "OGIQQDUDIXBLEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H42N2O9S2/c43-35-21-11-18-30-36(35)40(45)38-34(42-32-20-10-8-13-27(32)25-51-53(48,49)29-16-5-2-6-17-29)23-22-33(37(38)39(30)44)41-31-19-9-7-12-26(31)24-50-52(46,47)28-14-3-1-4-15-28/h1-6,11,14-18,21-23,26-27,31-32,41-43H,7-10,12-13,19-20,24-25H2", "smiles": "[Na+].[Na+].[O-]c1cccc2C(=O)c3c(NC4CCCCC4CO[S](=O)(=O)c5ccccc5)ccc(NC6CCCCC6CO[S](=O)(=O)c7ccccc7)c3C(=O)c12.[O-]c8cccc9C(=O)c%10c(NC%11CCCCC%11CO[S](=O)(=O)c%12ccccc%12)ccc(NC%13CCCCC%13CO[S](=O)(=O)c%14ccccc%14)c%10C(=O)c89"}, {"compound_id": 3203076, "pref_name": "GLYCOBIARSOL", "inchikey": "FATAHBJTOKXSDH-UHFFFAOYSA-M", "inchi": "InChI=1/C8H10AsNO5.Bi.O/c11-5-8(12)10-7-3-1-6(2-4-7)9(13,14)15;;/h1-4,11H,5H2,(H,10,12)(H2,13,14,15);;/q;+1;/p-1/rC8H9AsBiNO6/c12-5-8(13)11-7-3-1-6(2-4-7)9(14,15)17-10-16/h1-4,12H,5H2,(H,11,13)(H,14,15)", "smiles": "OCC(=O)Nc1ccc(cc1)[As](=O)(O)O[Bi]=O"}, {"compound_id": 3203740, "pref_name": "1H-INDOLE-1-PROPIONONITRILE", "inchikey": "AQVTZBHZFUIILH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2/c12-7-3-8-13-9-6-10-4-1-2-5-11(10)13/h1-2,4-6,9H,3,8H2", "smiles": "N#CCCn1ccc2c1cccc2"}, {"compound_id": 3248581, "pref_name": "(S)-3-[[(ACETYLAMINO)METHYL]THIO]-2-AMINOPROPIONAMIDE", "inchikey": "XQQFETKFPSFQAX-RXMQYKEDSA-N", "inchi": "InChI=1/C6H13N3O2S/c1-4(10)9-3-12-2-5(7)6(8)11/h5H,2-3,7H2,1H3,(H2,8,11)(H,9,10)", "smiles": "O=C(N)C(N)CSCNC(=O)C"}, {"compound_id": 3440465, "pref_name": "(E)-METHYL 2-(2-(((1,3-DIMETHYL-5-PROPOXY-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "NIFKUEDJVYQBPC-SJOJDKPBSA-N", "inchi": "InChI=1S/C20H26N4O5/c1-6-11-28-19-17(14(2)22-24(19)3)12-21-29-13-15-9-7-8-10-16(15)18(23-27-5)20(25)26-4/h7-10,12H,6,11,13H2,1-5H3/b21-12+,23-18+", "smiles": "CCCOc1c(\\C=N\\OCc2ccccc2\\C(=N/OC)\\C(=O)OC)c(C)nn1C"}, {"compound_id": 3449638, "pref_name": "LIMONIN-7-OXIME", "inchikey": "UPGFGDQMVCLDJW-QUFGHTMESA-N", "inchi": "InChI=1S/C26H31NO8/c1-22(2)15-9-16(27-30)24(4)14(25(15)12-32-18(28)10-17(25)34-22)5-7-23(3)19(13-6-8-31-11-13)33-21(29)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,30H,5,7,9-10,12H2,1-4H3/b27-16+/t14-,15-,17-,19+,20+,23-,24-,25+,26+/m0/s1", "smiles": "CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]4CC[C@@]5(C)[C@H](OC(=O)[C@H]6O[C@@]56[C@]4(C)\\C(=N\\O)\\C[C@@H]13)c7cocc7"}, {"compound_id": 3240358, "pref_name": "4-METHYL-6-(METHYLOXY)-2(1H)-QUINOLINONE", "inchikey": "VGQWDNJRHAWUNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO2/c1-7-5-11(13)12-10-4-3-8(14-2)6-9(7)10/h3-6H,1-2H3,(H,12,13)", "smiles": "COc1ccc2NC(=O)C=C(C)c2c1"}, {"compound_id": 3239917, "pref_name": "N-(2-ETHYL-6-METHYLPHENYL)-2-HYDROXY-N-(ISOPROPOXYMETHYL)ACETAMIDE", "inchikey": "OGYYZDQRVBIZGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO3/c1-5-13-8-6-7-12(4)15(13)16(14(18)9-17)10-19-11(2)3/h6-8,11,17H,5,9-10H2,1-4H3", "smiles": "OCC(=O)N(COC(C)C)c1c(C)cccc1CC"}, {"compound_id": 3252748, "pref_name": "3-HYDROXY-2-NAPHTHOIC O-ANISIDIDE", "inchikey": "AQYMRQUYPFCXDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO3/c1-22-17-9-5-4-8-15(17)19-18(21)14-10-12-6-2-3-7-13(12)11-16(14)20/h2-11,20H,1H3,(H,19,21)", "smiles": "COc1ccccc1NC(=O)c1cc2ccccc2cc1[O-]"}, {"compound_id": 3446255, "pref_name": "N-(4-ACETYL-2-ETHOXYPHENYL)METHANESULFONAMIDE", "inchikey": "JIWRNBOVCPDPQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO4S/c1-4-16-11-7-9(8(2)13)5-6-10(11)12-17(3,14)15/h5-7,12H,4H2,1-3H3", "smiles": "CCOc1cc(ccc1NS(=O)(=O)C)C(=O)C"}, {"compound_id": 3196648, "pref_name": "1-S-[N-(SULFOOXY)PENT-4-ENIMIDOYL]-1-THIOHEXOPYRANOSE (GLUCONAPIN)", "inchikey": "PLYQBXHVYUJNQB-ZHVGPZTNSA-N", "inchi": "InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1", "smiles": "C=CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"}, {"compound_id": 3245898, "pref_name": "PHENYL 3-ETHOXY-3-IMINOPROPIONATE", "inchikey": "UPPLLLGNILNJOR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13NO3/c1-2-14-10(12)8-11(13)15-9-6-4-3-5-7-9/h3-7,12H,2,8H2,1H3", "smiles": "O=C(OC=1C=CC=CC1)CC(=N)OCC"}, {"compound_id": 3430150, "pref_name": "N-(4-METHOXYPHENYL)-2-(3-METHYL-2-(3-(TRIFLUOROMETHYL)PHENYLIMINO)-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "QHABBWJXRCWUOZ-PLRJNAJWSA-N", "inchi": "InChI=1S/C20H18F3N3O2S/c1-26-16(11-18(27)24-14-6-8-17(28-2)9-7-14)12-29-19(26)25-15-5-3-4-13(10-15)20(21,22)23/h3-10,12H,11H2,1-2H3,(H,24,27)/b25-19-", "smiles": "COc1ccc(NC(=O)CC2=CS\\C(=N/c3cccc(c3)C(F)(F)F)\\N2C)cc1"}, {"compound_id": 3193045, "pref_name": "3-BROMOHEXANE", "inchikey": "IOZOJWNUKLCDML-UHFFFAOYSA-N", "inchi": "InChI=1/C6H13Br/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3", "smiles": "BrC(CC)CCC"}, {"compound_id": 2324879, "pref_name": "ULOTARONT", "inchikey": "ABDDQTDRAHXHOC-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1", "smiles": "CNC[C@@H]1OCCc2ccsc21"}, {"compound_id": 3256501, "pref_name": "11-METHOXYEBURNAMONINE", "inchikey": "QAJSPAOAMMRBED-VQTJNVASSA-N", "inchi": "InChI=1S/C20H24N2O2/c1-3-20-8-4-9-21-10-7-15-14-6-5-13(24-2)11-16(14)22(17(23)12-20)18(15)19(20)21/h5-6,11,19H,3-4,7-10,12H2,1-2H3/t19-,20+/m0/s1", "smiles": "CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=C(N4C(=O)C2)C=C(C=C5)OC"}, {"compound_id": 3240703, "pref_name": "BIS(CHLOROMETHYL)DIMETHYLSILANE", "inchikey": "TVRFAOJPBXYIRM-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10Cl2Si/c1-7(2,3-5)4-6/h3-4H2,1-2H3", "smiles": "ClC[Si](C)(C)CCl"}, {"compound_id": 3201307, "pref_name": "7-DEOXY-D-ALTRO-2-HEPTULOSE", "inchikey": "NJSUAAJHYPEVBZ-SHUUEZRQSA-N", "inchi": "InChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h3,5-9,11-13H,2H2,1H3/t3-,5+,6+,7+/m0/s1", "smiles": "CC(O)C(O)C(O)C(O)C(=O)CO"}, {"compound_id": 3437420, "pref_name": "3-ETHYL-6-(3-(4-METHOXYPHENYL)-1H-PYRAZOL-4-YL)-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "HBAHPIHTMASWTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N6OS/c1-3-12-17-19-15-21(12)20-14(23-15)11-8-16-18-13(11)9-4-6-10(22-2)7-5-9/h4-8H,3H2,1-2H3,(H,16,18)", "smiles": "CCc1nnc2sc(nn12)c3c[nH]nc3c4ccc(OC)cc4"}, {"compound_id": 3449143, "pref_name": "2-ALLYL-1,4-DIMETHOXYBENZENE", "inchikey": "FRYMRMPLKQWKEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-4-5-9-8-10(12-2)6-7-11(9)13-3/h4,6-8H,1,5H2,2-3H3", "smiles": "COc1ccc(OC)c(CC=C)c1"}, {"compound_id": 3244086, "pref_name": "N-(5-(DIETHYLAMINO)-2-((5-NITRO-2-THIAZOLYL)AZO)PHENYL)ACETAMIDE", "inchikey": "OYAJYUJMSRXRPW-VHEBQXMUSA-N", "inchi": "InChI=1S/C15H18N6O3S/c1-4-20(5-2)11-6-7-12(13(8-11)17-10(3)22)18-19-15-16-9-14(25-15)21(23)24/h6-9H,4-5H2,1-3H3,(H,17,22)/b19-18+", "smiles": "CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1ncc(s1)[N+](=O)[O-]"}, {"compound_id": 3258329, "pref_name": "TERBUTRYN", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)", "smiles": "c1(nc(nc(n1)SC)NCC)NC(C)(C)C"}, {"compound_id": 3437101, "pref_name": "(S)-2-(N-(4-(2-ACETAMIDO-3-(4-CHLOROBENZYLAMINO)-3-OXOPROPYL)-2-ETHYLPHENYL)-1-CARBOXYFORMAMIDO)BENZOIC ACID", "inchikey": "YARPRBODHCWFAE-QHCPKHFHSA-N", "inchi": "InChI=1S/C29H28ClN3O7/c1-3-20-14-19(15-23(32-17(2)34)26(35)31-16-18-8-11-21(30)12-9-18)10-13-24(20)33(27(36)29(39)40)25-7-5-4-6-22(25)28(37)38/h4-14,23H,3,15-16H2,1-2H3,(H,31,35)(H,32,34)(H,37,38)(H,39,40)/t23-/m0/s1", "smiles": "CCc1cc(C[C@H](NC(=O)C)C(=O)NCc2ccc(Cl)cc2)ccc1N(C(=O)C(=O)O)c3ccccc3C(=O)O"}, {"compound_id": 3436284, "pref_name": "2-{3-[4-(3-CHLOROPHENYL)-PIPERZIN-1-YL]-PROPYL}-4-FURAN-2YLMETHYL-6-PHENYL-2H-PYRIDAZIN-3-ONE", "inchikey": "BGOQSGVHZNHOPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29ClN4O2/c29-24-9-4-10-25(21-24)32-16-14-31(15-17-32)12-6-13-33-28(34)23(19-26-11-5-18-35-26)20-27(30-33)22-7-2-1-3-8-22/h1-5,7-11,18,20-21H,6,12-17,19H2", "smiles": "Clc1cccc(c1)N2CCN(CCCN3N=C(C=C(Cc4occc4)C3=O)c5ccccc5)CC2"}, {"compound_id": 3255533, "pref_name": "ACIFRAN", "inchikey": "DFDGRKNOFOJBAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)", "smiles": "CC1(OC(=CC1=O)C(O)=O)c2ccccc2"}, {"compound_id": 3208180, "pref_name": "5'-FLUORO-2'-METHYL-2-TRIFLUOROMETHYLBENZOPHENONE", "inchikey": "GAUVVOWDIITZQI-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10F4O/c1-9-6-7-10(16)8-12(9)14(20)11-4-2-3-5-13(11)15(17,18)19/h2-8H,1H3", "smiles": "O=C(C=1C=CC=CC1C(F)(F)F)C2=CC(F)=CC=C2C"}, {"compound_id": 3459765, "pref_name": "MORPHOLINO(1-PHENYL-3-(THIOPHEN-3-YL)-1H-PYRAZOL-4-YL)METHANONE", "inchikey": "HGMFRXZHMUKRHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O2S/c22-18(20-7-9-23-10-8-20)16-12-21(15-4-2-1-3-5-15)19-17(16)14-6-11-24-13-14/h1-6,11-13H,7-10H2", "smiles": "O=C(N1CCOCC1)c2cn(nc2c3ccsc3)c4ccccc4"}, {"compound_id": 3210881, "pref_name": "6,8-DIBROMO-2-(5,7-DIBROMO-3-OXO-2,3-DIHYDRO-1H-INDOL-2-YLIDENE)-2,4-DIHYDRO-1H-3,1-BENZOXAZIN-4-ONE", "inchikey": "HMHHUUKFWXRLDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H6Br4N2O3/c17-5-1-7-11(9(19)3-5)21-13(14(7)23)15-22-12-8(16(24)25-15)2-6(18)4-10(12)20/h1-4,21-22H", "smiles": "Brc1cc2C(=O)C(Nc2c(Br)c1)=C1Nc2c(Br)cc(Br)cc2C(=O)O1"}, {"compound_id": 3233608, "pref_name": "PINACOLBORANE", "inchikey": "LZPWAYBEOJRFAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12BO2/c1-5(2)6(3,4)9-7-8-5/h1-4H3", "smiles": "CC1(C)O[B]OC1(C)C"}, {"compound_id": 3205074, "pref_name": "1,3-BENZODIOXOLE-4-BUTANOIC ACID", "inchikey": "LQOVFVGJOQVSNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O4/c12-10(13)6-2-4-8-3-1-5-9-11(8)15-7-14-9/h1,3,5H,2,4,6-7H2,(H,12,13)", "smiles": "OC(=O)CCCc1cccc2c1OCO2"}, {"compound_id": 3436830, "pref_name": "5,7-DIHYDROXY-2-(2-HYDROXYPHENYL)-8-METHOXY-4H-CHROMEN-4-ONE", "inchikey": "XCBMYKIKEHGYAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-4-2-3-5-9(8)17/h2-7,17-18,20H,1H3", "smiles": "COc1c(O)cc(O)c2C(=O)C=C(Oc12)c3ccccc3O"}, {"compound_id": 3457786, "pref_name": "2-AMINO-5-(2-(4-CHLOROPHENYL)-4-OXOQUINAZOLIN-3(4H)-YL)-5-OXOPENTANOIC ACID", "inchikey": "UZRDNSHUITYUEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16ClN3O4/c20-12-7-5-11(6-8-12)17-22-15-4-2-1-3-13(15)18(25)23(17)16(24)10-9-14(21)19(26)27/h1-8,14H,9-10,21H2,(H,26,27)", "smiles": "NC(CCC(=O)N1C(=O)c2ccccc2N=C1c3ccc(Cl)cc3)C(=O)O"}, {"compound_id": 3257876, "pref_name": "6-CHLORO-N-CYCLOPENTYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "AMEQGMVFTOUTHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12ClN5/c9-6-12-7(10)14-8(13-6)11-5-3-1-2-4-5/h5H,1-4H2,(H3,10,11,12,13,14)", "smiles": "Nc1nc(NC2CCCC2)nc(Cl)n1"}, {"compound_id": 3217434, "pref_name": "5-AMINO-2-OXOVALERIC ACID HYDROCHLORIDE", "inchikey": "RWBGDXQNRIAGLL-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9NO3.ClH/c6-3-1-2-4(7)5(8)9;/h1-3,6H2,(H,8,9);1H", "smiles": "Cl.O=C(O)C(=O)CCCN"}, {"compound_id": 3446845, "pref_name": "ALLYL 2-FUROATE", "inchikey": "SJRQTHAMRUOPBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-2-5-11-8(9)7-4-3-6-10-7/h2-4,6H,1,5H2", "smiles": "C=CCOC(=O)c1occc1"}, {"compound_id": 3241268, "pref_name": "M24", "inchikey": "YKPJDLODJPNMHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O5S/c1-30-15-8-12(9-19(29)17(27)25-18(28)31-19)4-7-14(15)16(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,29H,9-10H2,1H3,(H,24,26)(H,25,27,28)", "smiles": "COc1cc(ccc1C(=NCc1ccc(cc1)C(F)(F)F)O)CC1(C(=NC(=O)S1)O)O"}, {"compound_id": 3231927, "pref_name": "CHLOROMETHYL (2S-CIS)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLATE 4,4-DIOXIDE", "inchikey": "AKDMNWSBLXHXGL-RQJHMYQMSA-N", "inchi": "InChI=1S/C9H12ClNO5S/c1-9(2)7(8(13)16-4-10)11-5(12)3-6(11)17(9,14)15/h6-7H,3-4H2,1-2H3/t6-,7-/m1/s1", "smiles": "CC1(C)C(N2C(CC2=O)S1(=O)=O)C(=O)OCCl"}, {"compound_id": 3228006, "pref_name": "1,2,3,4,5,6,7,8-OCTAHYDRO-4,7-DIMETHYLNAPHTHALENE-2-CARBONITRILE", "inchikey": "YEVCTGOJOVCQBE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19N/c1-9-3-4-13-10(2)6-11(8-14)7-12(13)5-9/h9-11H,3-7H2,1-2H3", "smiles": "N#CC1CC2=C(CCC(C)C2)C(C)C1"}, {"compound_id": 3435529, "pref_name": "TRANS-2,3,5,6-TETRAFLUORO-4-METHYLBENZYL 2-(3-(2-CHLOROVINYL)-2,2-DIMETHYLCYCLOPROPYL)ACETATE", "inchikey": "DSXBTEQGTIWPKR-XKFHPXPTSA-N", "inchi": "InChI=1S/C17H17ClF4O2/c1-8-13(19)15(21)9(16(22)14(8)20)7-24-12(23)6-11-10(4-5-18)17(11,2)3/h4-5,10-11H,6-7H2,1-3H3/b5-4+/t10-,11-/m1/s1", "smiles": "Cc1c(F)c(F)c(COC(=O)C[C@@H]2[C@@H](\\C=C\\Cl)C2(C)C)c(F)c1F"}, {"compound_id": 2322006, "pref_name": "LEVOPROPOXYPHENE NAPSYLATE", "inchikey": "VZPXFHVJUUSVLH-VNJAQMQMSA-N", "inchi": "InChI=1S/C22H29NO2.C10H8O3S/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13)/t18-,22+;/m0./s1", "smiles": "CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1"}, {"compound_id": 3456867, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-5-METHYLBENZOIC ACID", "inchikey": "RVTKAZOCAVAISP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O5/c1-8-4-5-10(9(6-8)13(17)18)21-14-15-11(19-2)7-12(16-14)20-3/h4-7H,1-3H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2ccc(C)cc2C(=O)O)n1"}, {"compound_id": 3200476, "pref_name": "NITROSCANATE", "inchikey": "SVMGVZLUIWGYPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8N2O3S/c16-15(17)11-3-7-13(8-4-11)18-12-5-1-10(2-6-12)14-9-19/h1-8H", "smiles": "[O-][N+](=O)c1ccc(Oc2ccc(cc2)N=C=S)cc1"}, {"compound_id": 3451208, "pref_name": "DIETHYL4-(4-(3-(3,4-DICHLOROPHENYL)UREIDO)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "NANTUHKISLQANX-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27Cl2N3O5/c1-5-35-24(32)21-14(3)29-15(4)22(25(33)36-6-2)23(21)16-7-10-18(11-8-16)30-26(34)31-20-12-9-17(27)13-19(20)28/h7-13,23,29H,5-6H2,1-4H3,(H2,30,31,34)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2)C(=O)OCC)C"}, {"compound_id": 3208873, "pref_name": "PROPANOIC ACID, 1,1-DIMETHYLETHYL ESTER", "inchikey": "JAELLLITIZHOGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3", "smiles": "CCC(=O)OC(C)(C)C"}, {"compound_id": 3218221, "pref_name": "CLOSTEBOL ACETATE", "inchikey": "XYGMEFJSKQEBTO-KUJXMBTLSA-N", "inchi": "InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1", "smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3451347, "pref_name": "N'-(2,6-DICHLOROBENZYLIDENE)-4-(1H-2,5-DIMETHYLPYRROL-1-YL)BENZOHYDRAZIDE", "inchikey": "RVSZWOCRIGDUJF-FSJBWODESA-N", "inchi": "InChI=1S/C20H17Cl2N3O/c1-13-6-7-14(2)25(13)16-10-8-15(9-11-16)20(26)24-23-12-17-18(21)4-3-5-19(17)22/h3-12H,1-2H3,(H,24,26)/b23-12+", "smiles": "Cc1ccc(C)n1c2ccc(cc2)C(=O)N\\N=C\\c3c(Cl)cccc3Cl"}, {"compound_id": 3228505, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-(SULFOOXY)ETHYL ESTER, AMMONIUM SALT", "inchikey": "WCDLJSPFRWZKPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O6S/c1-5(2)6(7)11-3-4-12-13(8,9)10/h1,3-4H2,2H3,(H,8,9,10)", "smiles": "N.CC(=C)C(=O)OCCOS(=O)(=O)O"}, {"compound_id": 3202659, "pref_name": "2-PENTANONE, 5-BROMO-", "inchikey": "HTKABMPGOHRVCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9BrO/c1-5(7)3-2-4-6/h2-4H2,1H3", "smiles": "CC(=O)CCCBr"}, {"compound_id": 3248795, "pref_name": "3-ETHYLTOLUENE", "inchikey": "ZLCSFXXPPANWQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3", "smiles": "CCc1cccc(C)c1"}, {"compound_id": 3238986, "pref_name": "[2-(ACRYLOYLOXY)ETHYL]DIETHYLTETRADECYLAMMONIUM BROMIDE", "inchikey": "VMVXKFHCRREBKW-UHFFFAOYSA-M", "inchi": "InChI=1/C23H46NO2.BrH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-24(7-3,8-4)21-22-26-23(25)6-2;/h6H,2,5,7-22H2,1,3-4H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(OCC[N+](CC)(CC)CCCCCCCCCCCCCC)C=C"}, {"compound_id": 3446121, "pref_name": "4-[6-(4-CARBOXY-PHENYL)-7-OXO-3,4-DIPHENYL-6,7-DIHYDRO-PYRAZOLO[3,4-D]PYRIDAZIN-2-YL]-BENZOIC ACID", "inchikey": "XLIISFRUFLWCMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20N4O3/c35-29-27-25(26(20-10-4-1-5-11-20)31-34(29)23-14-8-3-9-15-23)28(21-12-6-2-7-13-21)33(32-27)24-18-16-22(17-19-24)30(36)37/h1-19H,(H,36,37)", "smiles": "OC(=O)c1ccc(cc1)n2nc3C(=O)N(N=C(c4ccccc4)c3c2c5ccccc5)c6ccccc6"}, {"compound_id": 3233290, "pref_name": "CYCLOPENTANE, BROMO-", "inchikey": "BRTFVKHPEHKBQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9Br/c6-5-3-1-2-4-5/h5H,1-4H2", "smiles": "BrC1CCCC1"}, {"compound_id": 3210655, "pref_name": "4,7-DIHYDROXYNAPHTHALENE-2-SULPHONIC ACID", "inchikey": "DMYHTSZRAULBDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O5S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,11-12H,(H,13,14,15)", "smiles": "Oc1cc2cc(cc(O)c2cc1)S(=O)(=O)O"}, {"compound_id": 3202339, "pref_name": "DEMECYCLINE", "inchikey": "JCSGAUKCDAVARS-SOUFLCLCSA-N", "inchi": "InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-25,27-28,31H,6H2,1-2H3,(H2,22,30)/t8-,9-,14-,15+,21-/m0/s1", "smiles": "CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](c4cccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)O"}, {"compound_id": 3201073, "pref_name": "DIMETHYLOCTADECYLBENZYLAMMONIUM", "inchikey": "FWLORMQUOWCQPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1", "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1"}, {"compound_id": 3240345, "pref_name": "BENZENESULFONIC ACID, 4-METHYL-, ETHYL ESTER", "inchikey": "VRZVPALEJCLXPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3", "smiles": "CCOS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3257396, "pref_name": "1-THIO-\u00df-D-GLUCOSE PENTAACETATE", "inchikey": "CFAJEDWNNGFOQV-LJIZCISZSA-N", "inchi": "InChI=1/C16H22O10S/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(26-12)27-11(5)21/h12-16H,6H2,1-5H3", "smiles": "O=C(OCC1OC(SC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3260510, "pref_name": "2-(HYDROXYMETHYL)-2-METHYL-1,3-PROPANEDIOL", "inchikey": "QXJQHYBHAIHNGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3", "smiles": "CC(CO)(CO)CO"}, {"compound_id": 3225908, "pref_name": "BISIBUTIAMINE", "inchikey": "CKHJPWQVLKHBIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)", "smiles": "CC(C)C(=O)OCC/C(=C(/C)N(Cc1cnc(C)nc1N)C=O)/SS/C(=C(C)/N(Cc1c(N)nc(C)nc1)C=O)/CCOC(=O)C(C)C"}, {"compound_id": 3250978, "pref_name": "3-AMINO-4-ETHOXY-4-OXOBUTANOIC ACID(NON-PREFERRED NAME)", "inchikey": "WXFCDLWCQIARFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO4/c1-2-11-6(10)4(7)3-5(8)9/h4H,2-3,7H2,1H3,(H,8,9)", "smiles": "CCOC(=O)[C@@H](N)CC(O)=O"}, {"compound_id": 3239082, "pref_name": "4-IODO-2,5-DIMETHOXY-BETA-PHENETHYLAMINE", "inchikey": "PQHQBRJAAZQXHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14INO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3", "smiles": "COc1cc(CCN)c(OC)cc1I"}, {"compound_id": 3455482, "pref_name": "N-(1-((6-CHLORO-5-METHYLPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "ZQWXQVGEFHMWBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12ClN5O2/c1-7-4-8(5-13-9(7)11)6-15-3-2-12-10(15)14-16(17)18/h4-5H,2-3,6H2,1H3,(H,12,14)", "smiles": "Cc1cc(CN2CCN/C/2=N\\[N+](=O)[O-])cnc1Cl"}, {"compound_id": 3251335, "pref_name": "2-ETHYLHEXYL PROPIONATE", "inchikey": "GUHQWKGQAYBNEW-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h10H,4-9H2,1-3H3", "smiles": "O=C(OCC(CC)CCCC)CC"}, {"compound_id": 3214617, "pref_name": "4-NONYLPHENOL", "inchikey": "IGFHQQFPSIBGKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3", "smiles": "CCCCCCCCCC1=CC=C(C=C1)O"}, {"compound_id": 3212555, "pref_name": "1-PROPENE, 3-ETHOXY-", "inchikey": "OJPSFJLSZZTSDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-3-5-6-4-2/h3H,1,4-5H2,2H3", "smiles": "CCOCC=C"}, {"compound_id": 3220503, "pref_name": "ETHYL 2-CYANO-3-(3,4-DICHLOROPHENYL)ACRYLATE", "inchikey": "BAGNYLHFEFULOF-UITAMQMPSA-N", "inchi": "InChI=1/C12H9Cl2NO2/c1-2-17-12(16)9(7-15)5-8-3-4-10(13)11(14)6-8/h3-6H,2H2,1H3", "smiles": "N#CC(=CC1=CC=C(Cl)C(Cl)=C1)C(=O)OCC"}, {"compound_id": 3451278, "pref_name": "3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-4-OXO-N,N-DIPHENYL-3H-IMIDAZO[4,5-C]PYRIDINE-5(4H)-CARBOXAMIDE", "inchikey": "IQVSORZMXLQCSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H32N8O2/c1-2-3-18-33-38-32-23-24-43(37(47)45(28-12-6-4-7-13-28)29-14-8-5-9-15-29)36(46)34(32)44(33)25-26-19-21-27(22-20-26)30-16-10-11-17-31(30)35-39-41-42-40-35/h4-17,19-24H,2-3,18,25H2,1H3,(H,39,40,41,42)", "smiles": "CCCCc1nc2C=CN(C(=O)N(c3ccccc3)c4ccccc4)C(=O)c2n1Cc5ccc(cc5)c6ccccc6c7nnn[nH]7"}, {"compound_id": 3207149, "pref_name": "HEPT-1-ENYL ACETATE", "inchikey": "JMFFUDMJDZXYCT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h7-8H,3-6H2,1-2H3", "smiles": "O=C(OC=CCCCCC)C"}, {"compound_id": 3211578, "pref_name": "1-METHOXY-2-PROPYL ACETATE", "inchikey": "LLHKCFNBLRBOGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3", "smiles": "COCC(C)OC(C)=O"}, {"compound_id": 3247915, "pref_name": "2,5-DIMETHYL-4-ETHYLTHIAZOLE", "inchikey": "ZJGXJKFDKNNBTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NS/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3", "smiles": "CCC1=C(SC(=N1)C)C;CCc1nc(C)sc1C"}, {"compound_id": 3220019, "pref_name": "1-PROPANAMINIUM, N,N,N-TRIMETHYL-3-[(1-OXODODECYL)AMINO]-, METHYL SULFATE (1:1)", "inchikey": "LTERAWRIKDPXBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38N2O.CH4O4S/c1-5-6-7-8-9-10-11-12-13-15-18(21)19-16-14-17-20(2,3)4;1-5-6(2,3)4/h5-17H2,1-4H3;1H3,(H,2,3,4)", "smiles": "COS([O-])(=O)=O.CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C"}, {"compound_id": 2320904, "pref_name": "SPEBRUTINIB BESYLATE", "inchikey": "ABSXPNGWJFAPRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN5O3.C6H6O3S/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2;7-10(8,9)6-4-2-1-3-5-6/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28);1-5H,(H,7,8,9)", "smiles": "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.O=S(=O)(O)c1ccccc1"}, {"compound_id": 3433449, "pref_name": "(5Z)-3-BENZYL-5-(4-CYANOBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "HSUZTRWPQXVVPI-WQRHYEAKSA-N", "inchi": "InChI=1S/C19H13NO2/c20-13-16-8-6-15(7-9-16)11-18-12-17(19(21)22-18)10-14-4-2-1-3-5-14/h1-9,11-12H,10H2/b18-11-", "smiles": "O=C1O\\C(=C/c2ccc(cc2)C#N)\\C=C1Cc3ccccc3"}, {"compound_id": 3230006, "pref_name": "INDAZOLE, 3-CHLORO-5-NITRO-", "inchikey": "UOWPRWCAMGTPHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClN3O2/c8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h1-3H,(H,9,10)", "smiles": "[O-][N+](=O)c1cc2c(Cl)[nH]nc2cc1"}, {"compound_id": 3434303, "pref_name": "(Z)-13-(2-(4-CHLOROPHENOXY)ACETOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "CJHLOJDZYWIXST-QQTULTPQSA-N", "inchi": "InChI=1S/C23H32ClNO5/c24-19-13-15-21(16-14-19)29-18-23(27)30-25-20-10-7-5-3-1-2-4-6-8-12-22(26)28-17-9-11-20/h13-16H,1-12,17-18H2/b25-20-", "smiles": "Clc1ccc(OCC(=O)O\\N=C/2\\CCCCCCCCCCC(=O)OCCC2)cc1"}, {"compound_id": 3239745, "pref_name": "PROPAZINE", "inchikey": "WJNRPILHGGKWCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)", "smiles": "c1(nc(nc(n1)Cl)NC(C)C)NC(C)C"}, {"compound_id": 3457108, "pref_name": "ETHYL 5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBOXYLATE", "inchikey": "HVSWARIBSDSUGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2S2/c1-4-12-8(11)9-13-5-7(6-14-9)10(2)3/h7,9H,4-6H2,1-3H3", "smiles": "CCOC(=O)C1SCC(CS1)N(C)C"}, {"compound_id": 3259270, "pref_name": "ETHYL GLUCURONIDE", "inchikey": "IWJBVMJWSPZNJH-UQGZVRACSA-N", "inchi": "InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1", "smiles": "CCOC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O"}, {"compound_id": 3197037, "pref_name": "TEXANOL A", "inchikey": "YXISVHDWGVMPGJ-UHFFFAOYSA-N", "smiles": "CC(C)C(OC(C(C)CO)C(C)(C)C)=O"}, {"compound_id": 2320127, "pref_name": "MAGNESIUM ACETATE TETRAHYDRATE", "inchikey": "XKPKPGCRSHFTKM-UHFFFAOYSA-L", "inchi": "InChI=1S/2C2H4O2.Mg.4H2O/c2*1-2(3)4;;;;;/h2*1H3,(H,3,4);;4*1H2/q;;+2;;;;/p-2", "smiles": "CC(=O)[O-].CC(=O)[O-].O.O.O.O.[Mg+2]"}, {"compound_id": 3239627, "pref_name": "APIGENIN", "inchikey": "KZNIFHPLKGYRTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H", "smiles": "Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1"}, {"compound_id": 3453402, "pref_name": "PROPYL 2-(3-(4-ISOPROPYLPHENYL)ACRYLAMIDO)ACETATE", "inchikey": "SVRNGQKTDOQTAT-JXMROGBWSA-N", "inchi": "InChI=1S/C17H23NO3/c1-4-11-21-17(20)12-18-16(19)10-7-14-5-8-15(9-6-14)13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,18,19)/b10-7+", "smiles": "CCCOC(=O)CNC(=O)\\C=C\\c1ccc(cc1)C(C)C"}, {"compound_id": 3241431, "pref_name": "PYRIDINE, 4-ETHYL-2-METHYL-", "inchikey": "KNCHDRLWPAKSII-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-3-8-4-5-9-7(2)6-8/h4-6H,3H2,1-2H3", "smiles": "CCc1cc(C)ncc1"}, {"compound_id": 3458898, "pref_name": "7-AMINO-5-(5-METHYL-FURAN-2-YL)-2,4-DIOXO-1,3,4,5-TETRAHYDRO-2H-PYRANO[2,3-D]PYRIMIDINE-6-CARBONITRILE", "inchikey": "ZTHNGIXDYKMBMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O4/c1-5-2-3-7(20-5)8-6(4-14)10(15)21-12-9(8)11(18)16-13(19)17-12/h2-3,8H,15H2,1H3,(H2,16,17,18,19)", "smiles": "Cc1oc(cc1)C2C(=C(N)OC3=C2C(=O)NC(=O)N3)C#N"}, {"compound_id": 3203465, "pref_name": "1-PROPANOL, 3,3'-OXYBIS[2,2-BIS(BROMOMETHYL)-", "inchikey": "PSOOUFUNTVOUML-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18Br4O3/c11-1-9(2-12,5-15)7-17-8-10(3-13,4-14)6-16/h15-16H,1-8H2", "smiles": "OCC(CBr)(CBr)COCC(CO)(CBr)CBr"}, {"compound_id": 3429432, "pref_name": "(E)-1-(BENZO[D]OXAZOL-2-YL)-1-METHYL-2-(1-(PYRIDIN-2-YL)ETHYLIDENE)HYDRAZINE ", "inchikey": "GSXGBHKOYINSTF-WOJGMQOQSA-N", "inchi": "InChI=1S/C15H14N4O/c1-11(12-7-5-6-10-16-12)18-19(2)15-17-13-8-3-4-9-14(13)20-15/h3-10H,1-2H3/b18-11+", "smiles": "CN(\\N=C(/C)\\c1ccccn1)c2oc3ccccc3n2"}, {"compound_id": 3460311, "pref_name": "2-[2-[4-(4-FLUOROPHENYL)PIPERAZIN-1-YL]ETHYL]-6-(4-METHOXYPHENYL)PYRIDAZIN-3(2H)-ONE", "inchikey": "UDDGDIPXSVKPAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25FN4O2/c1-30-21-8-2-18(3-9-21)22-10-11-23(29)28(25-22)17-14-26-12-15-27(16-13-26)20-6-4-19(24)5-7-20/h2-11H,12-17H2,1H3", "smiles": "COc1ccc(cc1)C2=NN(CCN3CCN(CC3)c4ccc(F)cc4)C(=O)C=C2"}, {"compound_id": 3245478, "pref_name": "D-NORADRENALINE BITARTRATE", "inchikey": "WNPNNLQNNJQYFA-HQWYAZORSA-N", "inchi": "InChI=1S/C8H11NO3.C4H6O6/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10)/t8-;1-,2-/m11/s1", "smiles": "O[C@H]([C@@H](O)C(O)=O)C(O)=O.NC[C@@H](O)C1=CC(O)=C(O)C=C1"}, {"compound_id": 3251837, "pref_name": "COLCHINE", "inchikey": "IAKHMKGGTNLKSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)", "smiles": "COC1=C(OC)C(OC)=C2C(CCC(NC(C)=O)C3=CC(=O)C(OC)=CC=C23)=C1;COC1=C(OC)C(OC)=C2C(CCC(N=C(C)O)C3=CC(=O)C(OC)=CC=C23)=C1"}, {"compound_id": 3436984, "pref_name": "2-AMINO-4-(2-(4-(METHYLSULFONYL)PHENYL)-1H-INDOL-3-YL)-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "ABHFXOJFFVMHIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N3O4S/c1-33(30,31)15-11-9-14(10-12-15)24-22(16-5-2-3-6-18(16)28-24)21-17(13-26)25(27)32-20-8-4-7-19(29)23(20)21/h2-3,5-6,9-12,21,28H,4,7-8,27H2,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2C4C(=C(N)OC5=C4C(=O)CCC5)C#N"}, {"compound_id": 3255945, "pref_name": "1,3-DIOXANE, 2,2,5,5-TETRAMETHYL-4-(1-METHYLETHYL)-", "inchikey": "WVYKHQRCBWWGFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-8(2)9-10(3,4)7-12-11(5,6)13-9/h8-9H,7H2,1-6H3", "smiles": "CC(C)C1OC(C)(C)OCC1(C)C"}, {"compound_id": 3433284, "pref_name": "DIPROPYL(3-FLUOROBENZAMIDO)(PHENYL)METHYLPHOSPHONATE", "inchikey": "UWXNZFRBDKSYPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25FNO4P/c1-3-13-25-27(24,26-14-4-2)20(16-9-6-5-7-10-16)22-19(23)17-11-8-12-18(21)15-17/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,22,23)", "smiles": "CCCOP(=O)(OCCC)C(NC(=O)c1cccc(F)c1)c2ccccc2"}, {"compound_id": 3240816, "pref_name": "2-ETHOXY-3-METHOXYBENZALDEHYDE", "inchikey": "DMPUNCUVRGJYGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-3-13-10-8(7-11)5-4-6-9(10)12-2/h4-7H,3H2,1-2H3", "smiles": "CCOc1c(C=O)cccc1OC"}, {"compound_id": 3241692, "pref_name": "OCTADECA-2,13-DIENAL", "inchikey": "NCFULMZVHNTQOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,16-18H,2-4,7-15H2,1H3", "smiles": "CCCCC=CCCCCCCCCCC=CC=O"}, {"compound_id": 3211803, "pref_name": "DISODIUM 8,8'-[[1,1'-BIPHENYL]-4,4'-DIYLBIS(AZO)]BIS(7-HYDROXYNAPHTHALENE-1-SULPHONATE)", "inchikey": "QOSNOLXFOYXABU-UHFFFAOYSA-L", "inchi": "InChI=1/C32H22N4O8S2.2Na/c37-25-17-11-21-3-1-5-27(45(39,40)41)29(21)31(25)35-33-23-13-7-19(8-14-23)20-9-15-24(16-10-20)34-36-32-26(38)18-12-22-4-2-6-28(30(22)32)46(42,43)44;;/h1-18,37-38H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C2C=CC(O)=C(N=NC=3C=CC(=CC3)C4=CC=C(N=NC5=C(O)C=CC6=CC=CC(=C65)S(=O)(=O)[O-])C=C4)C21"}, {"compound_id": 3229829, "pref_name": "1H-BENZOTRIAZOLE, 5,5'-METHYLENEBIS-", "inchikey": "IWASLBFJTMJYHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N6/c1-3-10-12(16-18-14-10)6-8(1)5-9-2-4-11-13(7-9)17-19-15-11/h1-4,6-7H,5H2,(H,14,16,18)(H,15,17,19)", "smiles": "C(c1cc2n[nH]nc2cc1)c1cc2n[nH]nc2cc1"}, {"compound_id": 2128133, "pref_name": "SARECYCLINE", "inchikey": "PQJQFLNBMSCUSH-SBAJWEJLSA-N", "inchi": "InChI=1S/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,18-,24-/m0/s1", "smiles": "CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O"}, {"compound_id": 3456295, "pref_name": "2-(2-(4-(2,4-DICHLOROPHENOXY)PHENOXY)PROPANAMIDOOXY)ACETIC ACID", "inchikey": "IYBYRRSNKYFVDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl2NO6/c1-10(17(23)20-24-9-16(21)22)25-12-3-5-13(6-4-12)26-15-7-2-11(18)8-14(15)19/h2-8,10H,9H2,1H3,(H,20,23)(H,21,22)", "smiles": "CC(Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)NOCC(=O)O"}, {"compound_id": 3215695, "pref_name": "ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), MONOSODIUM SALT", "inchikey": "NYEHFIIOXORNJT-UHFFFAOYSA-M", "inchi": "InChI=1/C10H15N5O10P2.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/q;+1/p-1/rC10H14N5NaO10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(24-10)1-23-28(22,25-16)26-27(19,20)21/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)(H2,19,20,21)", "smiles": "Nc1ncnc2c1ncn2C3OC(COP(=O)(O[Na])OP(=O)(O)O)C(O)C3O"}, {"compound_id": 3232806, "pref_name": "PANADIPLON", "inchikey": "ZGEGOFCLSWVVKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3", "smiles": "CC(C)N1C(=O)c2n(cnc2c3noc(n3)C4CC4)c5ccccc15"}, {"compound_id": 3217975, "pref_name": "2-CHLORO-1,5-DINITRO-3-(TRIFLUOROMETHYL)BENZENE", "inchikey": "RLXKADBMLQPLDV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H2ClF3N2O4/c8-6-4(7(9,10)11)1-3(12(14)15)2-5(6)13(16)17/h1-2H", "smiles": "O=[N+]([O-])C=1C=C(C(Cl)=C(C1)C(F)(F)F)[N+](=O)[O-]"}, {"compound_id": 3443607, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLIC ACID(3-METHYLPHENYL)AMIDE", "inchikey": "UWCIOEUHSUJXAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O4/c1-13-4-2-5-14(10-13)24-22(29)17-12-25(8-9-26)20-15-6-3-7-23-19(15)18(27)11-16(20)21(17)28/h2-7,10-12,26-27H,8-9H2,1H3,(H,24,29)", "smiles": "Cc1cccc(NC(=O)C2=CN(CCO)c3c(cc(O)c4ncccc34)C2=O)c1"}, {"compound_id": 3208098, "pref_name": "DIPALMITYL SUCCINATE", "inchikey": "LMBSJQLSUSUWQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39-35(37)31-32-36(38)40-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCCCC"}, {"compound_id": 3441716, "pref_name": "(1R,3S,5AS,7S,9R,9AR,9BR)-1,3-DIMETHOXY-7,9A-DIMETHYL-6-METHYLENE-5-OXO-1,3,5,5A,6,7,8,9,9A,9B-DECAHYDRONAPHTHO[2,1-C]FURAN-9-YL CINNAMATE", "inchikey": "QUIOFBAKMJWQEO-UFQTXSPKSA-N", "inchi": "InChI=1S/C26H30O6/c1-15-13-20(31-21(28)12-11-17-9-7-6-8-10-17)26(3)22(16(15)2)19(27)14-18-23(26)25(30-5)32-24(18)29-4/h6-12,14-15,20,22-25H,2,13H2,1,3-5H3/b12-11+/t15-,20+,22+,23+,24-,25+,26-/m0/s1", "smiles": "CO[C@@H]1O[C@H](OC)C2=CC(=O)[C@H]3C(=C)[C@@H](C)C[C@@H](OC(=O)\\C=C\\c4ccccc4)[C@]3(C)[C@@H]12"}, {"compound_id": 3430439, "pref_name": "ISOTRILOBINE", "inchikey": "SVMNNRZZJAFEJM-NSOVKSMOSA-N", "inchi": "InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m0/s1", "smiles": "COc1ccc2C[C@@H]3N(C)CCc4cc5Oc6c(OC)cc7CCN(C)[C@@H](Cc8ccc(Oc1c2)cc8)c7c6Oc5cc34"}, {"compound_id": 3201674, "pref_name": "2-HEXYL-1,3-DIOXOLANE", "inchikey": "DDSSJDFXTAYRNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2/c1-2-3-4-5-6-9-10-7-8-11-9/h9H,2-8H2,1H3", "smiles": "CCCCCCC1OCCO1"}, {"compound_id": 3236225, "pref_name": "16-KETOESTRADIOL", "inchikey": "KJDGFQJCHFJTRH-YONAWACDSA-N", "inchi": "InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1", "smiles": "C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)[C@@H]2O"}, {"compound_id": 3440102, "pref_name": "3-(4-METHOXYBENZYL)-4-(2-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "WMGJJIIRGMRBCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3/c1-22-13-9-7-12(8-10-13)11-16-18-19-17(21)20(16)14-5-3-4-6-15(14)23-2/h3-10H,11H2,1-2H3,(H,19,21)", "smiles": "COc1ccc(CC2=NNC(=O)N2c3ccccc3OC)cc1"}, {"compound_id": 3212636, "pref_name": "ETHYL 5-HYDROXY-1-(TETRAHYDRO-3-THIENYL)-1H-PYRAZOLE-3-CARBOXYLATE S,S-DIOXIDE", "inchikey": "CARZZYHQSCIFHG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14N2O5S/c1-2-17-10(14)8-5-9(13)12(11-8)7-3-4-18(15,16)6-7/h5,7,13H,2-4,6H2,1H3", "smiles": "O=C(OCC)C1=NN(C(O)=C1)C2CCS(=O)(=O)C2"}, {"compound_id": 3249143, "pref_name": "MONOLINURON", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC"}, {"compound_id": 3244422, "pref_name": "3-METHYLBUT-3-EN-1-YL BUTYRATE", "inchikey": "QXWHISNFDZLFAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-4-5-9(10)11-7-6-8(2)3/h2,4-7H2,1,3H3", "smiles": "CCCC(=O)OCCC(=C)C"}, {"compound_id": 3444268, "pref_name": "9-(BENZO[D][1,3]DIOXOL-5-YL)-4-(6-BROMOHEXYLOXY)-6,7-DIMETHOXYNAPHTHO[2,3-C]FURAN-1(3H)-ONE", "inchikey": "GMZUADXAYXYGOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H27BrO7/c1-30-21-12-17-18(13-22(21)31-2)26(32-10-6-4-3-5-9-28)19-14-33-27(29)25(19)24(17)16-7-8-20-23(11-16)35-15-34-20/h7-8,11-13H,3-6,9-10,14-15H2,1-2H3", "smiles": "COc1cc2c(OCCCCCCBr)c3COC(=O)c3c(c4ccc5OCOc5c4)c2cc1OC"}, {"compound_id": 3207214, "pref_name": "4-ETHYLBENZALDEHYDE", "inchikey": "QNGNSVIICDLXHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3", "smiles": "CCc1ccc(C=O)cc1"}, {"compound_id": 3460923, "pref_name": "CINCHONAMINE", "inchikey": "YAUKSCGKZYUZRH-DEYYWGMASA-N", "inchi": "InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1", "smiles": "OCCc1c([nH]c2ccccc12)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C"}, {"compound_id": 3460753, "pref_name": "N-[2-(4-METHOXYPHENYL)-4-OXOTHIAZOLIDIN-3-YL]-2-(METHYLSULFONAMIDO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE", "inchikey": "WKKMBHMMCXATQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O5S3/c1-28-13-9-7-12(8-10-13)20-23(16(24)11-29-20)21-18(25)17-14-5-3-4-6-15(14)30-19(17)22-31(2,26)27/h7-10,20,22H,3-6,11H2,1-2H3,(H,21,25)", "smiles": "COc1ccc(cc1)C2SCC(=O)N2NC(=O)c3c4CCCCc4sc3NS(=O)(=O)C"}, {"compound_id": 3236991, "pref_name": "5-PROPYLFURAN-2(5H)-ONE", "inchikey": "CLCLZCBNFSGUOD-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O2/c1-2-3-6-4-5-7(8)9-6/h4-6H,2-3H2,1H3", "smiles": "O=C1OC(C=C1)CCC"}, {"compound_id": 3429681, "pref_name": "FENAZAQUIN", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3", "smiles": "CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1"}, {"compound_id": 3449042, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(ISOPROPYLSULFONYL)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "JMSCIUMHEFXFKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O7S2/c1-10(2)31(25,26)14-15(23-8-6-5-7-11(23)18-14)32(27,28)22-17(24)21-16-19-12(29-3)9-13(20-16)30-4/h5-10H,1-4H3,(H2,19,20,21,22,24)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(nc3ccccn23)S(=O)(=O)C(C)C)n1"}, {"compound_id": 3442421, "pref_name": "NON-D-DIBOA", "inchikey": "PWRRASGONZXMPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO4/c1-2-3-4-5-6-7-12-17(20)22-18-14-10-8-9-11-15(14)21-13-16(18)19/h8-11H,2-7,12-13H2,1H3", "smiles": "CCCCCCCCC(=O)ON1C(=O)COc2ccccc12"}, {"compound_id": 3218143, "pref_name": "8(S)-HYDROXY-(5Z,9E,11Z,14Z)-EICOSATETRAENOIC ACID", "inchikey": "NLUNAYAEIJYXRB-VYOQERLCSA-N", "inchi": "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1", "smiles": "CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O"}, {"compound_id": 3256336, "pref_name": "2,2',3,3',4,5,6-HEPTACHLOROBIPHENYL", "inchikey": "PAYFWJAKKLILIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7/c13-5-3-1-2-4(7(5)14)6-8(15)10(17)12(19)11(18)9(6)16/h1-3H", "smiles": "Clc1cccc(c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"}, {"compound_id": 3450209, "pref_name": "ETHYL 2-(1,3-DIOXOISOINDOLIN-2-YLOXY)-2-PHENYLACETATE", "inchikey": "WJFKOZLEUKXWRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15NO5/c1-2-23-18(22)15(12-8-4-3-5-9-12)24-19-16(20)13-10-6-7-11-14(13)17(19)21/h3-11,15H,2H2,1H3", "smiles": "CCOC(=O)C(ON1C(=O)c2ccccc2C1=O)c3ccccc3"}, {"compound_id": 3216092, "pref_name": "ESCULENTOSIDE A", "inchikey": "ZMXKPCHQLHYTHY-OWRBLJEPSA-N", "inchi": "InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1", "smiles": "CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC"}, {"compound_id": 3245974, "pref_name": "4-METHOXY-2-METHYLBUTANE-2-THIOL", "inchikey": "XVHGKKGBUDMTIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3", "smiles": "COCCC(C)(C)S"}, {"compound_id": 3237013, "pref_name": "1-CHLORO-3,3,4,4,5,5-HEXAFLUORO-2-METHOXYCYCLOPENTENE", "inchikey": "QLPINEFCFXPUSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3ClF6O/c1-14-3-2(7)4(8,9)6(12,13)5(3,10)11/h1H3", "smiles": "COC1=C(Cl)C(F)(F)C(F)(F)C1(F)F"}, {"compound_id": 3219218, "pref_name": "PENTAERYTHRITOL MONOSTEARATE", "inchikey": "TXQVDVNAKHFQPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)28-21-23(18-24,19-25)20-26/h24-26H,2-21H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO"}, {"compound_id": 2128057, "pref_name": "RIMANTADINE", "inchikey": "UBCHPRBFMUDMNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3", "smiles": "CC(N)C12CC3CC(CC(C3)C1)C2"}, {"compound_id": 3442220, "pref_name": "(Z)-3',4,4',5,6-PENTAMETHOXYAURONE", "inchikey": "HRVXMGXGJWDUTF-DHDCSXOGSA-N", "inchi": "InChI=1S/C20H20O7/c1-22-12-7-6-11(8-13(12)23-2)9-15-18(21)17-14(27-15)10-16(24-3)19(25-4)20(17)26-5/h6-10H,1-5H3/b15-9-", "smiles": "COc1ccc(\\C=C\\2/Oc3cc(OC)c(OC)c(OC)c3C2=O)cc1OC"}, {"compound_id": 3212307, "pref_name": "1-DECYL-2-METHYL-1H-IMIDAZOLE", "inchikey": "BKFRZOZNMWIFLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26N2/c1-3-4-5-6-7-8-9-10-12-16-13-11-15-14(16)2/h11,13H,3-10,12H2,1-2H3", "smiles": "CCCCCCCCCCn1ccnc1C"}, {"compound_id": 3241404, "pref_name": "NAPHTHO[2,3-K]FLUORANTHENE", "inchikey": "UFZAKNUHTLXSMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-6-17-12-19-14-23-21-10-4-8-15-7-3-9-20(24(15)21)22(23)13-18(19)11-16(17)5-1/h1-14H", "smiles": "C1=CC2=CC3=CC4=C(C=C3C=C2C=C1)C1=C2C4=CC=CC2=CC=C1"}, {"compound_id": 3240893, "pref_name": "CHLOROICOSANE", "inchikey": "AFGNVSCTEXUEJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H41Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCl"}, {"compound_id": 3224008, "pref_name": "1-(3,5,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)ETHAN-1-ONE", "inchikey": "KJJMTKOKFXURKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-7-5-8(2)9(3)11(6-7)10(4)12/h5,8-9,11H,6H2,1-4H3", "smiles": "CC1C=C(C)CC(C1C)C(C)=O"}, {"compound_id": 3451165, "pref_name": "4-HYDROXY-PHTHALIC ACID-DIMETHYL ESTER", "inchikey": "JJXVDRYFBGDXOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O5/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5,11H,1-2H3", "smiles": "COC(=O)c1ccc(O)cc1C(=O)OC"}, {"compound_id": 3253209, "pref_name": "2-OXIRANEMETHANAMINE, N-[3-(2-OXIRANYLMETHOXY)PHENYL]-N-(2-OXIRANYLMETHYL)-", "inchikey": "VAGOJLCWTUPBKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2", "smiles": "C(Oc1cccc(c1)N(CC1CO1)CC1CO1)C1CO1"}, {"compound_id": 3436407, "pref_name": "(R)-ETHYL 5-AMINO-2-METHYL-4-(THIOPHEN-2-YL)-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "OSRLZNOADVYZGS-INIZCTEOSA-N", "inchi": "InChI=1S/C20H22N2O3S/c1-3-24-20(23)15-11(2)25-19-17(16(15)14-9-6-10-26-14)18(21)12-7-4-5-8-13(12)22-19/h6,9-10,16H,3-5,7-8H2,1-2H3,(H2,21,22)/t16-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4cccs4"}, {"compound_id": 3218308, "pref_name": "2-CHLOROBENZENEMETHANOL", "inchikey": "MBYQPPXEXWRMQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2", "smiles": "OCc1ccccc1Cl"}, {"compound_id": 3224269, "pref_name": "4-((4-CHLOROPHENYL)AMINO)-3-NITROBENZENESULPHONIC ACID", "inchikey": "NPIGPRQZIZVVCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClN2O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(21(18,19)20)7-12(11)15(16)17/h1-7,14H,(H,18,19,20)", "smiles": "OS(=O)(=O)c1cc(c(Nc2ccc(Cl)cc2)cc1)[N+](=O)[O-]"}, {"compound_id": 3259269, "pref_name": "IMIDAZO[1,2-B]PYRIDAZINE--HYDROGEN CHLORIDE (1/1)", "inchikey": "CQRMOYNFGLMEAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N3/c1-2-6-7-4-5-9(6)8-3-1/h1-5H", "smiles": "Cl.C1=CN2N=CC=CC2=N1"}, {"compound_id": 3206640, "pref_name": "FENESTREL", "inchikey": "CLMFEXDZPBGYQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20O2/c1-3-13-11(2)14(16(17)18)9-10-15(13)12-7-5-4-6-8-12/h4-8,10-11,13-14H,3,9H2,1-2H3,(H,17,18)", "smiles": "[Na+].CCC1C(C)C(CC=C1c2ccccc2)C([O-])=O"}, {"compound_id": 3434396, "pref_name": "FUMIQUINAZOLINE A", "inchikey": "DQQCCKFZJNINST-VCPZKGNQSA-N", "inchi": "InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/t12-,13-,18+,23-,24-/m0/s1", "smiles": "C[C@@H]1N[C@H]2N(C1=O)c3ccccc3[C@@]2(O)C[C@H]4N5C(=O)c6ccccc6N=C5[C@H](C)NC4=O"}, {"compound_id": 3196327, "pref_name": "SALICYLIC ACID ETHANOLAMIDE", "inchikey": "NCPLWPQEVIBZKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO3/c11-6-5-10-9(13)7-3-1-2-4-8(7)12/h1-4,11-12H,5-6H2,(H,10,13)", "smiles": "OCCNC(=O)c1c(O)cccc1"}, {"compound_id": 3238891, "pref_name": "1-NAPHTHALENEACETALDEHYDE, 5,6,7,8-TETRAHYDRO-", "inchikey": "CIHPERNEECLJMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h3,5-6,9H,1-2,4,7-8H2", "smiles": "O=CCc1cccc2CCCCc12"}, {"compound_id": 3442690, "pref_name": "4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-ETHOXY-4,1-PHENYLENE)BIS(3-(2-(DIETHYLAMINO)ETHYLAMINO)PROPANOATE)", "inchikey": "LCFNFIKGHNSMRJ-HBKJEHTGSA-N", "inchi": "InChI=1S/C41H60N4O8/c1-7-44(8-2)27-25-42-23-21-40(48)52-36-19-15-32(29-38(36)50-11-5)13-17-34(46)31-35(47)18-14-33-16-20-37(39(30-33)51-12-6)53-41(49)22-24-43-26-28-45(9-3)10-4/h13-20,29-30,42-43H,7-12,21-28,31H2,1-6H3/b17-13+,18-14+", "smiles": "CCOc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(OC(=O)CCNCCN(CC)CC)c(OCC)c2)ccc1OC(=O)CCNCCN(CC)CC"}, {"compound_id": 3439062, "pref_name": "3-CARBAMOYL-1-PHENYLCARBAMOYL-METHYL-PYRIDINIUM CHLORIDE", "inchikey": "LRMHKFUCCKLPTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3O2.ClH/c15-14(19)11-5-4-8-17(9-11)10-13(18)16-12-6-2-1-3-7-12;/h1-9H,10H2,(H2-,15,16,18,19);1H", "smiles": "[Cl-].NC(=O)c1ccc[n+](CC(=O)Nc2ccccc2)c1"}, {"compound_id": 3224223, "pref_name": "TP_5897", "inchikey": "NTQUBRCBIWHKBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H25NO4/c1-3-29(4-2)19-14-15-23-25(17-19)33-24-16-13-18-9-5-6-10-20(18)26(24)28(23,32)22-12-8-7-11-21(22)27(30)31/h5-17,32H,3-4H2,1-2H3,(H,30,31)", "smiles": "CCN(CC)c1ccc2c(Oc3ccc4ccccc4c3C2(O)c2ccccc2C(O)=O)c1"}, {"compound_id": 3225539, "pref_name": "STIGMASTANOL", "inchikey": "LGJMUZUPVCAVPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3", "smiles": "CCC(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C"}, {"compound_id": 3435497, "pref_name": "TERT-BUTYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)ACETATE", "inchikey": "WTCVZKZYBRBXRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22FN3O4S2/c1-18(2,3)15-22-23(17(25)26-15)12-8-11-13(7-10(12)20)29-16(21-11)28-9-14(24)27-19(4,5)6/h7-8H,9H2,1-6H3", "smiles": "CC(C)(C)OC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1"}, {"compound_id": 3231689, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[3-(4-HYDROXYPHENYL)-6-METHOXY-4-OXOCHROMEN-7-YL]OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "HVZUFDAWJOXFQU-QAKXDBDYSA-N", "inchi": "InChI=1S/C22H20O11/c1-30-14-6-11-13(31-8-12(16(11)24)9-2-4-10(23)5-3-9)7-15(14)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22?/m0/s1", "smiles": "COc1cc2c(cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)occ(c1ccc(cc1)O)c2=O"}, {"compound_id": 3197401, "pref_name": "ISONONYL NONYL PHTHALATE", "inchikey": "FPSWXWPCCZQQSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42O4/c1-4-5-6-7-8-10-15-20-29-25(27)23-18-13-14-19-24(23)26(28)30-21-16-11-9-12-17-22(2)3/h13-14,18-19,22H,4-12,15-17,20-21H2,1-3H3", "smiles": "CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C"}, {"compound_id": 3226022, "pref_name": "PHOSPHONOUS ACID, ETHYL-, DIETHYL ESTER, COMPD. WITH 1,1,1,2,2,3,3-HEPTAFLUORO-3-IODOPROPANE (1:1)", "inchikey": "JCOBFNLNQZNQJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15O2P/c1-4-7-9(6-3)8-5-2/h4-6H2,1-3H3", "smiles": "CCOP(CC)OCC.FC(F)(F)C(F)(F)C(F)(F)I"}, {"compound_id": 3430610, "pref_name": "4-(4'-METHOXYPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID ", "inchikey": "ZSMCLYHFZCTDNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4O3/c1-27-15-9-7-13(8-10-15)23-18-16-12-22-24(14-5-3-2-4-6-14)19(16)21-11-17(18)20(25)26/h2-12H,1H3,(H,21,23)(H,25,26)", "smiles": "COc1ccc(Nc2c(cnc3c2cnn3c4ccccc4)C(=O)O)cc1"}, {"compound_id": 3207789, "pref_name": "TETRAHYDRO-3-METHYL-2H-PYRAN", "inchikey": "UJQZTMFRMLEYQN-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O/c1-6-3-2-4-7-5-6/h6H,2-5H2,1H3", "smiles": "O1CCCC(C)C1"}, {"compound_id": 2124212, "pref_name": "HYDROCORTISONE PROBUTATE", "inchikey": "FOGXJPFPZOHSQS-AYVLZSQQSA-N", "inchi": "InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1", "smiles": "CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3215654, "pref_name": "2-(ETHYL(4-((5-NITRO-2,1-BENZISOTHIAZOL-3-YL)AZO)PHENYL)AMINO)ETHYL ACETOACETATE", "inchikey": "BTDZVOVJIMUWLT-GHVJWSGMSA-N", "inchi": "InChI=1S/C21H21N5O5S/c1-3-25(10-11-31-20(28)12-14(2)27)16-6-4-15(5-7-16)22-23-21-18-13-17(26(29)30)8-9-19(18)24-32-21/h4-9,13H,3,10-12H2,1-2H3", "smiles": "CCN(CCOC(=O)CC(=O)C)c1ccc(cc1)N=Nc1c2cc(ccc2ns1)[N+](=O)[O-]"}, {"compound_id": 3228676, "pref_name": "N-(2-NITROBENZYLIDENE)ANILINE", "inchikey": "BBAZSPGQKPGVIJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10N2O2/c16-15(17)13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h1-10H", "smiles": "O=[N+]([O-])C=1C=CC=CC1C=NC=2C=CC=CC2"}, {"compound_id": 3193068, "pref_name": "5-STYRYL-1H-TETRAZOLE", "inchikey": "UHYGCMNTYAEAHI-VOTSOKGWSA-N", "inchi": "InChI=1S/C9H8N4/c1-2-4-8(5-3-1)6-7-9-10-12-13-11-9/h1-7H,(H,10,11,12,13)/b7-6+", "smiles": "C1=CC=C(C=C1)C=CC2=NNN=N2"}, {"compound_id": 3435989, "pref_name": "1-(3-(5-HYDROXYBENZOFURAN-2-YL)-5-STYRYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-(6H-INDOLO[2,3-B]QUINOXALIN-6-YL)ETHANONE", "inchikey": "DLTPKMAUYHGURN-CCEZHUSRSA-N", "inchi": "InChI=1S/C35H25N5O3/c41-25-16-17-31-23(18-25)19-32(43-31)29-20-24(15-14-22-8-2-1-3-9-22)40(38-29)33(42)21-39-30-13-7-4-10-26(30)34-35(39)37-28-12-6-5-11-27(28)36-34/h1-19,24,41H,20-21H2/b15-14+", "smiles": "Oc1ccc2oc(cc2c1)C3=NN(C(C3)\\C=C\\c4ccccc4)C(=O)Cn5c6ccccc6c7nc8ccccc8nc57"}, {"compound_id": 3209646, "pref_name": "INDAN-1-YLAMINE", "inchikey": "XJEVHMGJSYVQBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2", "smiles": "NC1C=2C=CC=CC2CC1"}, {"compound_id": 3456009, "pref_name": "5-PHENYLISOXAZOL-3-YL DIETHYLCARBAMATE", "inchikey": "PTUUQYXDEJFJAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O3/c1-3-16(4-2)14(17)18-13-10-12(19-15-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)Oc1cc(on1)c2ccccc2"}, {"compound_id": 3247034, "pref_name": "BENZENAMINE, N,4-DIMETHYL-", "inchikey": "QCIFLGSATTWUQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3", "smiles": "CNc1ccc(C)cc1"}, {"compound_id": 3428588, "pref_name": "1,1,1-TRIFLUORO-3,4-BIS-(4-HYDROXY-PHENYL)-BUTAN-2-ONE ", "inchikey": "UULZNQAKNIEXQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13F3O3/c17-16(18,19)15(22)14(11-3-7-13(21)8-4-11)9-10-1-5-12(20)6-2-10/h1-8,14,20-21H,9H2", "smiles": "Oc1ccc(CC(C(=O)C(F)(F)F)c2ccc(O)cc2)cc1"}, {"compound_id": 3218765, "pref_name": "SC 26304", "inchikey": "BGQUAHLSQUUTEE-CNSAYLNMSA-N", "inchi": "InChI=1S/C26H36O5/c1-16(2)31-23(29)19-15-17-14-18(28)6-10-24(17,3)20-7-11-25(4)21(22(19)20)8-12-26(25,30)9-5-13-27/h6,8,10,12,14,16,19-22,27,30H,5,7,9,11,13,15H2,1-4H3/t19-,20+,21+,22-,24+,25+,26?/m1/s1", "smiles": "CC(C)OC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C=CC4(O)CCCO)[C@H]13"}, {"compound_id": 3259587, "pref_name": "2-PROPENOIC ACID, 2-METHYL-, 2-[[[[5-[[[2-[ETHYL[(TRIDECAFLUOROHEXYL)SULFONYL]AMINO]ETHOXY]CARBONYL]AMINO]-2-METHYLPHENYL]AMINO]CARBONYL]OXY]PROPYL ESTER", "inchikey": "XCLCXQRFYCAXDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H28F13N3O8S/c1-6-42(51(46,47)26(38,39)24(33,34)22(29,30)21(27,28)23(31,32)25(35,36)37)9-10-48-19(44)40-16-8-7-14(4)17(11-16)41-20(45)50-15(5)12-49-18(43)13(2)3/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,40,44)(H,41,45)", "smiles": "[H]N(C(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(N([H])C(=O)OC(C)COC(=O)C(C)=C)=C(C)C=C1"}, {"compound_id": 3240473, "pref_name": "2-BUTENOIC ACID, 2-METHYL-, 2-METHYLPROPYL ESTER, (2E)-", "inchikey": "XDEGQMQKHFPBEW-VMPITWQZSA-N", "inchi": "InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5+", "smiles": "CC=C(/C)C(=O)OCC(C)C"}, {"compound_id": 3434107, "pref_name": "6-(ALLYLOXY)-N-((6-CHLOROPYRIDIN-3-YL)METHYL)-N,1-DIMETHYL-3-NITRO-1,4,5,6-TETRAHYDROPYRIDIN-2-AMINE", "inchikey": "DXHVITZGXAKTMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN4O3/c1-4-9-24-15-8-6-13(21(22)23)16(20(15)3)19(2)11-12-5-7-14(17)18-10-12/h4-5,7,10,15H,1,6,8-9,11H2,2-3H3", "smiles": "CN(Cc1ccc(Cl)nc1)C2=C(CCC(OCC=C)N2C)[N+](=O)[O-]"}, {"compound_id": 3458140, "pref_name": "1,3-BIS(3-AMINOBENZYL)-4-BENZYL-5-HYDROXY-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "DEUMEBDEWJOWGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H36N4O2/c34-28-15-7-13-26(19-28)22-36-30(18-17-24-9-3-1-4-10-24)32(38)31(21-25-11-5-2-6-12-25)37(33(36)39)23-27-14-8-16-29(35)20-27/h1-16,19-20,30-32,38H,17-18,21-23,34-35H2", "smiles": "Nc1cccc(CN2C(CCc3ccccc3)C(O)C(Cc4ccccc4)N(Cc5cccc(N)c5)C2=O)c1"}, {"compound_id": 3232784, "pref_name": "BENZENESULFONAMIDE, N-CYCLOHEXYL-N-METHYL-2-NITRO-", "inchikey": "USBCPCFTYCPFDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O4S/c1-14(11-7-3-2-4-8-11)20(18,19)13-10-6-5-9-12(13)15(16)17/h5-6,9-11H,2-4,7-8H2,1H3", "smiles": "CN(C1CCCCC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]"}, {"compound_id": 3202882, "pref_name": "5-HYDROXY-7,11-DIMETHYLDODEC-10-EN-3-ONE", "inchikey": "LZCOUZAIBZKDOG-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H26O2/c1-5-13(15)10-14(16)9-12(4)8-6-7-11(2)3/h7,12,14,16H,5-6,8-10H2,1-4H3/t12-,14+/m0/s1", "smiles": "CCC(=O)CC(O)CC(C)CCC=C(C)C"}, {"compound_id": 3246018, "pref_name": "ACETAMIDE, 2-[3-[2-[(4-CHLOROPHENYL)AMINO]-1-CYANO-2-OXOETHYLIDENE]-2,3-DIHYDRO-1H-ISOINDOL-1-YLIDENE]-2-CYANO-N-(3,4-DICHLOROPHENYL)-", "inchikey": "MTPSHJFXEBIBJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H14Cl3N5O2/c27-14-5-7-15(8-6-14)32-25(35)19(12-30)23-17-3-1-2-4-18(17)24(34-23)20(13-31)26(36)33-16-9-10-21(28)22(29)11-16/h1-11,34H,(H,32,35)(H,33,36)/b23-19+,24-20-", "smiles": "Clc1ccc(NC(=O)/C(=c2/[nH]/c(=C(/C#N)C(=O)Nc3cc(Cl)c(Cl)cc3)/c3c2cccc3)/C#N)cc1"}, {"compound_id": 3245905, "pref_name": "3-(4-FLUOROPHENYL)-6-(TRIFLUOROMETHYL)INDAN-1-OL", "inchikey": "NVYSLELQVQMWNA-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12F4O/c17-11-4-1-9(2-5-11)13-8-15(21)14-7-10(16(18,19)20)3-6-12(13)14/h1-7,13,15,21H,8H2", "smiles": "FC1=CC=C(C=C1)C2C3=CC=C(C=C3C(O)C2)C(F)(F)F"}, {"compound_id": 3427065, "pref_name": "8-METHOXY-2-TRIFLUOROMETHYL-QUINOLINE-5-CARBOXYLIC ACID (3,5-DIMETHYL-PYRIDIN-4-YL)-AMIDE ", "inchikey": "XUNHZDJAYPEEKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16F3N3O2/c1-10-8-23-9-11(2)16(10)25-18(26)13-4-6-14(27-3)17-12(13)5-7-15(24-17)19(20,21)22/h4-9H,1-3H3,(H,23,25,26)", "smiles": "COc1ccc(C(=O)Nc2c(C)cncc2C)c3ccc(nc13)C(F)(F)F"}, {"compound_id": 3238632, "pref_name": "2-((HYDROXYMETHYL)AMINO)-2-METHYL-1-PROPANOL", "inchikey": "RGDPCZKNNXHAIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO2/c1-5(2,3-7)6-4-8/h6-8H,3-4H2,1-2H3", "smiles": "CC(C)(CO)NCO"}, {"compound_id": 3211886, "pref_name": "8-NITROQUINOLINE", "inchikey": "OQHHSGRZCKGLCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H", "smiles": "[O-][N+](=O)c1cccc2cccnc12"}, {"compound_id": 3440808, "pref_name": "TRANS-(R)-3-CHLORO-3-METHYL-1-TRIFLUOROMETHY-N-[1-(4-BROMOPHENYL)ETHYL]CYCLOBUTANECARBOXAMIDE", "inchikey": "LEYXBSWEVKZDEW-FZQKWOKYSA-N", "inchi": "InChI=1S/C15H16BrClF3NO/c1-9(10-3-5-11(16)6-4-10)21-12(22)14(15(18,19)20)7-13(2,17)8-14/h3-6,9H,7-8H2,1-2H3,(H,21,22)/t9-,13-,14+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@]1(C[C@@](C)(Cl)C1)C(F)(F)F)c2ccc(Br)cc2"}, {"compound_id": 3255622, "pref_name": "2,4,8,10-TETRAOXASPIRO[5.5]UNDECANE-3,9-DIPROPANAMINE", "inchikey": "ANOPCGQVRXJHHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26N2O4/c14-5-1-3-11-16-7-13(8-17-11)9-18-12(19-10-13)4-2-6-15/h11-12H,1-10,14-15H2/t11-,12-,13-/m0/s1", "smiles": "NCCCC1OCC2(CO1)COC(CCCN)OC2"}, {"compound_id": 3435372, "pref_name": "3-(4-(4-CHLOROPHENOXY)BUTOXY)PHENYL METHYLCARBAMATE", "inchikey": "QNDGBASKVCCEGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20ClNO4/c1-20-18(21)24-17-6-4-5-16(13-17)23-12-3-2-11-22-15-9-7-14(19)8-10-15/h4-10,13H,2-3,11-12H2,1H3,(H,20,21)", "smiles": "CNC(=O)Oc1cccc(OCCCCOc2ccc(Cl)cc2)c1"}, {"compound_id": 3429832, "pref_name": "8-CHLORO-7-METHYLNAPHTHALENE-1,2,4,5-TETRAYL TETRAACETATE ", "inchikey": "QIAPYOHUZJZPRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17ClO8/c1-8-6-13(25-9(2)21)16-14(26-10(3)22)7-15(27-11(4)23)19(28-12(5)24)17(16)18(8)20/h6-7H,1-5H3", "smiles": "CC(=O)Oc1cc(OC(=O)C)c2c(OC(=O)C)cc(C)c(Cl)c2c1OC(=O)C"}, {"compound_id": 3448756, "pref_name": "4-(2,6-DICHLOROPHENYL)-N-(4-(METHYLTHIO)PHENYL)THIAZOL-2-AMINE", "inchikey": "UIOFVWBOWPHFOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2S2/c1-21-11-7-5-10(6-8-11)19-16-20-14(9-22-16)15-12(17)3-2-4-13(15)18/h2-9H,1H3,(H,19,20)", "smiles": "CSc1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3227749, "pref_name": "HC BROWN 1", "inchikey": "YCNCEXKESDOUTH-OGKXZSRCSA-N", "inchi": "InChI=1S/C31H30N9.ClH/c1-40(2,3)23-13-9-12-22(20-23)35-36-27-18-19-28(25-15-8-7-14-24(25)27)37-38-29-17-16-26(32)30(33)31(29)39-34-21-10-5-4-6-11-21;/h4-20H,32-33H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].C[N+](C)(C)c1cccc(c1)N=Nc2ccc(N=Nc3ccc(N)c(N)c3N=Nc4ccccc4)c5ccccc25"}, {"compound_id": 3236581, "pref_name": "ETHANIMIDIC ACID, N-CYANO-, METHYL ESTER", "inchikey": "LILTZUFNZDRURN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2O/c1-4(7-2)6-3-5/h1-2H3/b6-4+", "smiles": "COC(=NC#N)C"}, {"compound_id": 3211780, "pref_name": "PENTADECYL ETHYLENEGLYCOL MONOETHER", "inchikey": "VZXORAZVOZRPBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18/h18H,2-17H2,1H3", "smiles": "CCCCCCCCCCCCCCCOCCO"}, {"compound_id": 2125877, "pref_name": "AV-101", "inchikey": "HQLHZNDJQSRKDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)", "smiles": "Nc1cc(Cl)ccc1C(=O)CC(N)C(=O)O"}, {"compound_id": 3194707, "pref_name": "BORIC OXIDE", "inchikey": "PODRREOVGPHRIK-UHFFFAOYSA-N", "inchi": "InChI=1S/2B.3O/q2*+3;3*-2", "smiles": "[B+3].[B+3].[O--].[O--].[O--]"}, {"compound_id": 3433794, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-(SEC-BUTYLAMINO)-2-OXOACETATE", "inchikey": "SMETXLKQQNMLGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16BrClF3N3O3/c1-3-10(2)26-17(28)18(29)30-9-27-15(11-4-6-12(21)7-5-11)13(8-25)14(20)16(27)19(22,23)24/h4-7,10H,3,9H2,1-2H3,(H,26,28)", "smiles": "CCC(C)NC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F"}, {"compound_id": 2127293, "pref_name": "MARIBAVIR", "inchikey": "KJFBVJALEQWJBS-XUXIUFHCSA-N", "inchi": "InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1", "smiles": "CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O"}, {"compound_id": 3232751, "pref_name": "AMMONIUM PERFLUOROOCTANOATE", "inchikey": "YOALFLHFSFEMLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HF15O2.H3N/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);1H3", "smiles": "[H][N]([H])([H])([H])OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3428033, "pref_name": "N-(2-(4-BENZYLPIPERAZIN-1-YL)ETHYL)-2-METHYLBENZAMIDE ", "inchikey": "AMBONBMEXKSALX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O/c1-18-7-5-6-10-20(18)21(25)22-11-12-23-13-15-24(16-14-23)17-19-8-3-2-4-9-19/h2-10H,11-17H2,1H3,(H,22,25)", "smiles": "Cc1ccccc1C(=O)NCCN2CCN(Cc3ccccc3)CC2"}, {"compound_id": 3200803, "pref_name": "ACROLEIN", "inchikey": "HGINCPLSRVDWNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2", "smiles": "C=CC=O"}, {"compound_id": 3195841, "pref_name": "TRANS-1,2-DIBROMOCYCLOHEXANE", "inchikey": "CZNHKZKWKJNOTE-PHDIDXHHSA-N", "inchi": "InChI=1S/C6H10Br2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4H2/t5-,6-/m1/s1", "smiles": "Br[C@@H]1CCCC[C@H]1Br"}, {"compound_id": 3248979, "pref_name": "[4,4'-BI-7H-BENZ[DE]ANTHRACENE]-7,7'-DIONE", "inchikey": "FEQOTXWZPMPKGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H18O2/c35-33-27-9-3-1-7-19(27)23-11-5-13-25-21(15-17-29(33)31(23)25)22-16-18-30-32-24(12-6-14-26(22)32)20-8-2-4-10-28(20)34(30)36/h1-18H", "smiles": "O=C1c2c(cccc2)c2cccc3c(ccc1c23)c1c2cccc3c4c(cccc4)C(=O)c(cc1)c23"}, {"compound_id": 3250645, "pref_name": "CALCIUM(2+) 12-HYDROXYOCTADECANOATE", "inchikey": "RXPKHKBYUIHIGL-UHFFFAOYSA-L", "smiles": "[Ca+2].CCCCCCC(O)CCCCCCCCCCC([O-])=O.CCCCCCC(O)CCCCCCCCCCC([O-])=O"}, {"compound_id": 3227792, "pref_name": "ERBIUM OXIDE SULFIDE (ER2O2S)", "inchikey": "HFKNUZPJBFHGBH-UHFFFAOYSA-N", "inchi": "InChI=1S/2Er.2O.S/q2*+3;3*-2", "smiles": "[O--].[O--].[S--].[Er+3].[Er+3]"}, {"compound_id": 2127386, "pref_name": "MITOLACTOL", "inchikey": "VFKZTMPDYBFSTM-GUCUJZIJSA-N", "inchi": "InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4+,5+,6-", "smiles": "O[C@H]([C@H](O)[C@@H](O)CBr)[C@H](O)CBr"}, {"compound_id": 3211003, "pref_name": "SODIUM IODIDE (NAI)", "inchikey": "FVAUCKIRQBBSSJ-UHFFFAOYSA-M", "inchi": "InChI=1S/HI.Na/h1H;/q;+1/p-1", "smiles": "[Na+].[I-]"}, {"compound_id": 3229598, "pref_name": "1H-BENZOTRIAZOLE, 4,5,6,7-TETRAHYDRO-", "inchikey": "CKRLKUOWTAEKKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H2,(H,7,8,9)", "smiles": "C1CCc2n[nH]nc2C1"}, {"compound_id": 3212293, "pref_name": "2-BROMO-4,4'-DICHLOROBUTYROPHENONE", "inchikey": "FJDWOHFEUUFTDH-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9BrCl2O/c11-9(5-6-12)10(14)7-1-3-8(13)4-2-7/h1-4,9H,5-6H2", "smiles": "O=C(C1=CC=C(Cl)C=C1)C(Br)CCCl"}, {"compound_id": 3258440, "pref_name": "1,2,4,8-TETRACHLORODIBENZOFURAN", "inchikey": "BFTASCFRRBHFFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-2-9-6(3-5)10-11(16)7(14)4-8(15)12(10)17-9/h1-4H", "smiles": "ClC1=CC=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3C2=C1;Clc1ccc2oc3c(Cl)cc(Cl)c(Cl)c3c2c1"}, {"compound_id": 3459216, "pref_name": "N-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)BENZOFURAN-2-CARBOXAMIDE", "inchikey": "HQDVCEQSSWWFLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O3/c1-11-19-14-8-4-3-7-13(14)18(23)21(11)20-17(22)16-10-12-6-2-5-9-15(12)24-16/h2-10H,1H3,(H,20,22)", "smiles": "CC1=Nc2ccccc2C(=O)N1NC(=O)c3oc4ccccc4c3"}, {"compound_id": 3235531, "pref_name": "(PIVALOYLOXY)METHYL (6R-TRANS)-7-AMINO-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE MONOHYDROCHLORIDE", "inchikey": "ZNVKBPYJZVZTDZ-JHQAJZDGSA-N", "inchi": "InChI=1S/C14H20N2O5S/c1-7-5-22-11-8(15)10(17)16(11)9(7)12(18)20-6-21-13(19)14(2,3)4/h8,11H,5-6,15H2,1-4H3/t8-,11+/m1/s1", "smiles": "[Cl-].CC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)OCOC(=O)C(C)(C)C.[H+]"}, {"compound_id": 3219777, "pref_name": "1,4,7,10,13-PENTAOXACYCLOPENTADECANE", "inchikey": "VFTFKUDGYRBSAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2", "smiles": "C1COCCOCCOCCOCCO1"}, {"compound_id": 3244695, "pref_name": "1-(VINYLOXY)HEXANE", "inchikey": "YAOJJEJGPZRYJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H16O/c1-3-5-6-7-8-9-4-2/h4H,2-3,5-8H2,1H3", "smiles": "CCCCCCOC=C"}, {"compound_id": 3256351, "pref_name": "2-HYDROXYETHYLACRYLATE DIESTER WITH PHOSPHORIC ACID", "inchikey": "WAJJFPMYKWCDNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15O8P/c1-3-9(11)15-5-7-17-19(13,14)18-8-6-16-10(12)4-2/h3-4H,1-2,5-8H2,(H,13,14)", "smiles": "OP(=O)(OCCOC(=O)C=C)OCCOC(=O)C=C"}, {"compound_id": 3251694, "pref_name": "BUTANAMIDE, 2-(HYDROXYIMINO)-N-(2-METHOXYPHENYL)-3-OXO-", "inchikey": "DYBHMKMYRGOXDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O4/c1-7(14)10(13-16)11(15)12-8-5-3-4-6-9(8)17-2/h3-6,16H,1-2H3,(H,12,15)/b13-10+", "smiles": "COc1c(NC(=O)/C(=N/O)/C(=O)C)cccc1"}, {"compound_id": 3244195, "pref_name": "1-(BIS(2-(1,3-DIMETHYLBUTYLIDENEAMINO)ETHYL)AMINO)-3-PHENOXYPROPAN-2-OL", "inchikey": "JSDNIAKHCKUYDD-UHFFFAOYSA-N", "inchi": "InChI=1/C25H43N3O2/c1-20(2)16-22(5)26-12-14-28(15-13-27-23(6)17-21(3)4)18-24(29)19-30-25-10-8-7-9-11-25/h7-11,20-21,24,29H,12-19H2,1-6H3", "smiles": "OC(COC=1C=CC=CC1)CN(CCN=C(C)CC(C)C)CCN=C(C)CC(C)C"}, {"compound_id": 3456069, "pref_name": "(E)-2-(5-(HYDROXYMETHYL)-5-METHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)-N-METHOXY-2-OXOACETIMIDOYL CYANIDE", "inchikey": "JTHJSNSNCSTQBH-WUXMJOGZSA-N", "inchi": "InChI=1S/C9H12N4O4/c1-9(5-14)3-7(13-17-9)11-8(15)6(4-10)12-16-2/h14H,3,5H2,1-2H3,(H,11,13,15)/b12-6+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(C)(CO)C1"}, {"compound_id": 3230236, "pref_name": "1-(4-(PYRIDIN-3-YLOXY)PHENYL)ETHAN-1-ONE", "inchikey": "CLOBDYGKUVCMRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO2/c1-10(15)11-4-6-12(7-5-11)16-13-3-2-8-14-9-13/h2-9H,1H3", "smiles": "CC(=O)c1ccc(Oc2cccnc2)cc1"}, {"compound_id": 3431123, "pref_name": "ETHYL{2,4-DIOXO-5-[(6,8-DIMETHYL-4-OXO-4H-CHROMEN-3-YL)METHYLENE]-1,3-THIAZOLIDINE-3YL}ACETATE ", "inchikey": "CGMPTMCHMKXSBB-VGOFMYFVSA-N", "inchi": "InChI=1S/C19H17NO6S/c1-4-25-15(21)8-20-18(23)14(27-19(20)24)7-12-9-26-17-11(3)5-10(2)6-13(17)16(12)22/h5-7,9H,4,8H2,1-3H3/b14-7+", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C\\C2=COc3c(C)cc(C)cc3C2=O)\\C1=O"}, {"compound_id": 3219421, "pref_name": "1-ETHYL 3-METHYL 4-OXOPIPERIDINE-1,3-DICARBOXYLATE", "inchikey": "NGKUXFFRPNDQIW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO5/c1-3-16-10(14)11-5-4-8(12)7(6-11)9(13)15-2/h7H,3-6H2,1-2H3", "smiles": "O=C(OCC)N1CCC(=O)C(C(=O)OC)C1"}, {"compound_id": 3447775, "pref_name": "(6AR,7S,10AS)-METHYL 7,10A-DIMETHYL-2-OXO-5,6,6A,7,8,9,10,10A-OCTAHYDRO-2H-BENZO[F]ISOCHROMENE-7-CARBOXYLATE", "inchikey": "XUWWOVGQTOYVRB-XYPHTWIQSA-N", "inchi": "InChI=1S/C17H22O4/c1-16-7-4-8-17(2,15(19)20-3)13(16)6-5-11-10-21-14(18)9-12(11)16/h9-10,13H,4-8H2,1-3H3/t13-,16-,17+/m1/s1", "smiles": "COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCC3=COC(=O)C=C23"}, {"compound_id": 3255939, "pref_name": "TASULDINE", "inchikey": "HMCTXMOKMWELFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3S/c1-3-9(7-11-4-1)8-14-10-12-5-2-6-13-10/h1-7H,8H2", "smiles": "C(Sc1ncccn1)c2cccnc2"}, {"compound_id": 3202104, "pref_name": "SODIUM [1S-[1A,2\u00df(R*),4A\u00df]]-1,2,3,4,4A,7-HEXAHYDRO-1-HYDROXY-A,4A,8-TRIMETHYL-7-OXONAPHTHALENE-2-ACETATE", "inchikey": "QSSKJSNGFQIMAP-UHFFFAOYSA-M", "inchi": "InChI=1/C15H20O4.Na/c1-8(14(18)19)10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)17;/h5,7-8,10,13,17H,4,6H2,1-3H3,(H,18,19);/q;+1/p-1", "smiles": "CC(C1CCC2(C)C=CC(=O)C(=C2C1O)C)C(=O)O[Na]"}, {"compound_id": 3251177, "pref_name": "2-METHYL-2-PENTENE", "inchikey": "JMMZCWZIJXAGKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12/c1-4-5-6(2)3/h5H,4H2,1-3H3", "smiles": "CCC=C(C)C"}, {"compound_id": 3208456, "pref_name": "PROPYPHENAZONE", "inchikey": "PXWLVJLKJGVOKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3", "smiles": "CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O"}, {"compound_id": 3445317, "pref_name": "ETHYL 4-((2,4,6-TRIOXOTETRAHYDROPYRIMIDIN-5(6H)-YLIDENE)METHYL)PIPERAZINE-1-CARBOXYLATE", "inchikey": "XUIHGVGKLMEMAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N4O5/c1-2-21-12(20)16-5-3-15(4-6-16)7-8-9(17)13-11(19)14-10(8)18/h7H,2-6H2,1H3,(H2,13,14,17,18,19)", "smiles": "CCOC(=O)N1CCN(CC1)C=C2C(=O)NC(=O)NC2=O"}, {"compound_id": 3429911, "pref_name": "(2E)-2-(1-{5-CHLORO-2-[(4-FLUOROBENZYL)OXY]PHENYL}PENTYLIDENE)HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "DHMVPNMPUUQYSB-JJIBRWJFSA-N", "inchi": "InChI=1S/C19H22ClFN4O/c1-2-3-4-17(24-25-19(22)23)16-11-14(20)7-10-18(16)26-12-13-5-8-15(21)9-6-13/h5-11H,2-4,12H2,1H3,(H4,22,23,25)/b24-17+", "smiles": "CCCC\\C(=N/NC(=N)N)\\c1cc(Cl)ccc1OCc2ccc(F)cc2"}, {"compound_id": 3458385, "pref_name": "5-(2,6-DIFLUOROPHENYL)-3-PHENYL-1-(4-PHENYLTHIAZOL-2-YL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "NVHYWKUOZQYRKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H17F2N3S/c25-18-12-7-13-19(26)23(18)22-14-20(16-8-3-1-4-9-16)28-29(22)24-27-21(15-30-24)17-10-5-2-6-11-17/h1-13,15,22H,14H2", "smiles": "Fc1cccc(F)c1C2CC(=NN2c3nc(cs3)c4ccccc4)c5ccccc5"}, {"compound_id": 3231653, "pref_name": "N-CYCLOPENTYL-1-ISOPROPYLCYCLOHEPTANECARBOXAMIDE", "inchikey": "NUTMIYRXXQBCST-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H29NO/c1-13(2)16(11-7-3-4-8-12-16)15(18)17-14-9-5-6-10-14/h13-14H,3-12H2,1-2H3,(H,17,18)", "smiles": "CC(C)C1(CCCCCC1)C(=O)NC1CCCC1"}, {"compound_id": 3262301, "pref_name": "1-(2-BUTOXYETHOXY)-2-PROPANOL", "inchikey": "NPMRPDRLIHYOBW-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H20O3/c1-3-4-5-11-6-7-12-8-9(2)10/h9-10H,3-8H2,1-2H3/t9-/m1/s1", "smiles": "CCCCOCCOCC(C)O"}, {"compound_id": 3194842, "pref_name": "DECYL 3-MERCAPTOPROPIONATE", "inchikey": "XIZMMPKZMJWKFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2S/c1-2-3-4-5-6-7-8-9-11-15-13(14)10-12-16/h16H,2-12H2,1H3", "smiles": "CCCCCCCCCCOC(=O)CCS"}, {"compound_id": 3224609, "pref_name": "BENZETHONIUM (PARENT)", "inchikey": "SIYLLGKDQZGJHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1", "smiles": "CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCC[N+](C)(C)Cc2ccccc2"}, {"compound_id": 3248840, "pref_name": "1-BUTOXY-1-(2-METHYLBUTOXY)ETHANE", "inchikey": "UPUIOCMCBHVAFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O2/c1-5-7-8-12-11(4)13-9-10(3)6-2/h10-11H,5-9H2,1-4H3", "smiles": "CCCCOC(C)OCC(C)CC"}, {"compound_id": 3209150, "pref_name": "2,3-DIMETHYLBUTAN-1-OL", "inchikey": "SXSWMAUXEHKFGX-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O/c1-5(2)6(3)4-7/h5-7H,4H2,1-3H3", "smiles": "OCC(C)C(C)C"}, {"compound_id": 3248012, "pref_name": "DIBUTYL DODECANEDIOATE", "inchikey": "PYWJUJAIGZXCMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H38O4/c1-3-5-17-23-19(21)15-13-11-9-7-8-10-12-14-16-20(22)24-18-6-4-2/h3-18H2,1-2H3", "smiles": "CCCCOC(=O)CCCCCCCCCCC(=O)OCCCC"}, {"compound_id": 3218998, "pref_name": "DIETHYL 2-METHYLOXOSUCCINATE", "inchikey": "OQOCQBJWOCRPQY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3", "smiles": "O=C(OCC)C(=O)C(C(=O)OCC)C"}, {"compound_id": 3426671, "pref_name": "CHROMONE", "inchikey": "OTAFHZMPRISVEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H", "smiles": "O=C1C=COc2ccccc12"}, {"compound_id": 3442759, "pref_name": "2-(4-METHYLSTYRYL)-3-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "JWTHBOYYBWDDJY-FOCLMDBBSA-N", "inchi": "InChI=1S/C25H18N4O2/c1-17-11-13-18(14-12-17)15-16-22-26-21-10-6-5-9-20(21)24(30)29(22)25-28-27-23(31-25)19-7-3-2-4-8-19/h2-16H,1H3/b16-15+", "smiles": "Cc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4oc(nn4)c5ccccc5)cc1"}, {"compound_id": 3228240, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-6-[[5-[(5-CHLORO- 2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-2-SULFOPHENYL]AZO ]-5-HYDROXY-3-[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENY L]AZO]-, LITHIUM SODIUM SALT", "inchikey": "VLRTWXZRPNQUPJ-QYTGOPKHSA-N", "inchi": "InChI=1S/C28H21ClF2N8O16S5/c29-21-26(30)34-28(31)35-27(21)33-14-3-6-17(57(43,44)45)16(11-14)37-39-24-19(59(49,50)51)10-12-9-18(58(46,47)48)23(22(32)20(12)25(24)40)38-36-13-1-4-15(5-2-13)56(41,42)8-7-55-60(52,53)54/h1-6,9-11,24H,7-8,32H2,(H,33,34,35)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b38-36?,39-37+", "smiles": "[Li+].[Li+].[Na+].[Na+].Nc1c(N=Nc2ccc(cc2)[S](=O)(=O)CCO[S]([O-])(=O)=O)c(cc3C=C(C(=N/Nc4cc(Nc5nc(F)nc(F)c5Cl)ccc4[S]([O-])(=O)=O)C(=O)c13)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3259661, "pref_name": "C12 FATTY ACID METHYL ESTER (MEE), 28 EO", "inchikey": "SCNMKSNXVJKYFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C70H140O30/c1-3-4-5-6-7-8-9-10-11-12-14-73-16-18-75-20-22-77-24-26-79-28-30-81-32-34-83-36-38-85-40-42-87-44-46-89-48-50-91-52-54-93-56-58-95-60-62-97-64-66-99-68-69-100-67-65-98-63-61-96-59-57-94-55-53-92-51-49-90-47-45-88-43-41-86-39-37-84-35-33-82-31-29-80-27-25-78-23-21-76-19-17-74-15-13-70(71)72-2/h3-69H2,1-2H3", "smiles": "O=C(OC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC"}, {"compound_id": 3218954, "pref_name": "CEPHALORIDINE", "inchikey": "CZTQZXZIADLWOZ-CRAIPNDOSA-N", "inchi": "InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1", "smiles": "[O-]C(=O)C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12"}, {"compound_id": 3194647, "pref_name": "3-ETHYLPHENOL", "inchikey": "HMNKTRSOROOSPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3", "smiles": "Oc1cc(CC)ccc1"}, {"compound_id": 3204690, "pref_name": "(Z)-CYCLODECENE", "inchikey": "UCIYGNATMHQYCT-UPHRSURJSA-N", "inchi": "InChI=1/C10H18/c1-2-4-6-8-10-9-7-5-3-1/h1-2H,3-10H2", "smiles": "C1=CCCCCCCCC1"}, {"compound_id": 3435847, "pref_name": "6-[3-(4H-1,2,4-TRIAZOL-4-YL)PROPOXYL]BENZO[D][1,3]OXATHIOL-2-ONE", "inchikey": "VWIPFOSMPCAIRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3O3S/c16-12-18-10-6-9(2-3-11(10)19-12)17-5-1-4-15-7-13-14-8-15/h2-3,6-8H,1,4-5H2", "smiles": "O=C1Oc2cc(OCCCn3cnnc3)ccc2S1"}, {"compound_id": 3447785, "pref_name": "DESMETHYLTHIAMETHOXAM", "inchikey": "LOXCNVOJGRNBFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN5O3S/c8-6-9-1-5(17-6)2-12-4-16-3-10-7(12)11-13(14)15/h1H,2-4H2,(H,10,11)", "smiles": "[O-][N+](=O)\\N=C\\1/NCOCN1Cc2cnc(Cl)s2"}, {"compound_id": 3215315, "pref_name": "2,6-OCTADIENOIC ACID, 3,7-DIMETHYL-, METHYL ESTER, (2Z)-", "inchikey": "ACOBBFVLNKYODD-NTMALXAHSA-N", "inchi": "InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8-", "smiles": "COC(=O)C=C(C)/CCC=C(C)C"}, {"compound_id": 3212228, "pref_name": "C.I. PIGMENT RED 200, CALCIUM SALT", "inchikey": "XFBYVZFACYDNIR-UHFFFAOYSA-L", "inchi": "InChI=1S/C19H15ClN2O6S.Ca/c1-2-10-7-15(17(9-14(10)20)29(26,27)28)21-22-18-12-6-4-3-5-11(12)13(19(24)25)8-16(18)23;/h3-9,23H,2H2,1H3,(H,24,25)(H,26,27,28);/q;+2/p-2", "smiles": "[Ca++].CCc1cc(N/N=C/2C(=O)C=C(C(=O)[O-])c3ccccc23)c(cc1Cl)S(=O)(=O)[O-]"}, {"compound_id": 3456704, "pref_name": "1,1,1-TRIFLUORO-3-(ISOPENTYLTHIO)PROPAN-2-ONE", "inchikey": "GAXSROLGTCCETN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13F3OS/c1-6(2)3-4-13-5-7(12)8(9,10)11/h6H,3-5H2,1-2H3", "smiles": "CC(C)CCSCC(=O)C(F)(F)F"}, {"compound_id": 3237882, "pref_name": "5-PHENYL-2-(2-PHENYLPROPAN-2-YL)-2H-TETRAZOLE", "inchikey": "IRWNVNYVNZBWDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N4/c1-16(2,14-11-7-4-8-12-14)20-18-15(17-19-20)13-9-5-3-6-10-13/h3-12H,1-2H3", "smiles": "CC(C)(c1ccccc1)n1nnc(n1)-c1ccccc1"}, {"compound_id": 3455953, "pref_name": "2-(3,5-DIPROPYL-1H-PYRAZOL-1-YL)-4,6-DIMETHYLPYRIMIDINE", "inchikey": "VLSQQDZMNSYUJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N4/c1-5-7-13-10-14(8-6-2)19(18-13)15-16-11(3)9-12(4)17-15/h9-10H,5-8H2,1-4H3", "smiles": "CCCc1cc(CCC)n(n1)c2nc(C)cc(C)n2"}, {"compound_id": 3456611, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-5-OXO-4-PHENYL-2,5-DIHYDRO-1H-PYRROL-3-YL ACETATE", "inchikey": "ISGYLNRAKWTZGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O3S/c1-14(25)27-17-13-24(20(26)19(17)15-9-5-4-6-10-15)22(2,3)21-23-16-11-7-8-12-18(16)28-21/h4-12H,13H2,1-3H3", "smiles": "CC(=O)OC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccccc4"}, {"compound_id": 3236988, "pref_name": "FLUPYRSULFURON", "inchikey": "HCNBYBFTNHEQQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F3N5O7S/c1-28-8-5-9(29-2)20-12(19-8)21-13(25)22-30(26,27)10-6(11(23)24)3-4-7(18-10)14(15,16)17/h3-5H,1-2H3,(H,23,24)(H2,19,20,21,22,25)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2nc(ccc2C(O)=O)C(F)(F)F)n1"}, {"compound_id": 3208270, "pref_name": "THIOBIS(DICHLOROMETHANE)", "inchikey": "IIACAQOZFSAAAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H2Cl4S/c3-1(4)7-2(5)6/h1-2H", "smiles": "ClC(Cl)SC(Cl)Cl"}, {"compound_id": 3447347, "pref_name": "(12S,20S)-6ALPHA19-DIACETOXY-4ALPHA,18:15,16-DIEPOXY-7BETA-HYDROXY-NEO-CLERODA-13(16),14-DIENE-20,12-HEMIACETAL", "inchikey": "IHKBKYTVVZGZPG-LGUDBXJCSA-N", "inchi": "InChI=1S/C24H32O9/c1-13-19(27)20(32-15(3)26)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-21,27-28H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,19-,20+,21+,22+,23-,24-/m1/s1", "smiles": "C[C@@H]1[C@@H](O)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@H](CCC[C@]23CO3)[C@@]14C[C@H](O[C@@H]4O)c5cocc5"}, {"compound_id": 3433266, "pref_name": "2-ETHOXYETHYL 3-((6-BROMOPYRIDIN-3-YL)METHYLAMINO)-2-CYANOPENT-2-ENOATE", "inchikey": "QTWOSNLNFYRRPO-YPKPFQOOSA-N", "inchi": "InChI=1S/C16H20BrN3O3/c1-3-14(19-10-12-5-6-15(17)20-11-12)13(9-18)16(21)23-8-7-22-4-2/h5-6,11,19H,3-4,7-8,10H2,1-2H3/b14-13-", "smiles": "CCOCCOC(=O)\\C(=C(\\CC)/NCc1ccc(Br)nc1)\\C#N"}, {"compound_id": 3455074, "pref_name": "(-)-MYCORRHIZIN A", "inchikey": "CQHWXFJMBUFHLX-CUKLMZDVSA-N", "inchi": "InChI=1S/C14H15ClO4/c1-4-8(15)7-5-10(16)13-6-9(13)12(2,3)19-14(13,18)11(7)17/h4-5,9,18H,6H2,1-3H3/b8-4-/t9-,13-,14+/m1/s1", "smiles": "C\\C=C(/Cl)\\C1=CC(=O)[C@@]23C[C@@H]2C(C)(C)O[C@@]3(O)C1=O"}, {"compound_id": 3198395, "pref_name": "ISOPROPYL CHLOROFORMATE", "inchikey": "IVRIRQXJSNCSPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7ClO2/c1-3(2)7-4(5)6/h3H,1-2H3", "smiles": "CC(C)OC(Cl)=O"}, {"compound_id": 3446494, "pref_name": "7-ISOBUTOXYCOUMARIN", "inchikey": "SVZKMWDPQJOTSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14O3/c1-9(2)8-15-11-5-3-10-4-6-13(14)16-12(10)7-11/h3-7,9H,8H2,1-2H3", "smiles": "CC(C)COc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3212062, "pref_name": "2-NAPHTHYL METHYLCARBAMATE", "inchikey": "RLEPUHXXMVRJDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO2/c1-13-12(14)15-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3,(H,13,14)", "smiles": "CNC(=O)Oc1cc2ccccc2cc1"}, {"compound_id": 2323901, "pref_name": "APABETALONE", "inchikey": "NETXMUIMUZJUTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)", "smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1"}, {"compound_id": 3444005, "pref_name": "METHYL 2-(2-METHOXYPHENOXY)ACETATE", "inchikey": "PLUNZAAMLREFFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-8-5-3-4-6-9(8)14-7-10(11)13-2/h3-6H,7H2,1-2H3", "smiles": "COC(=O)COc1ccccc1OC"}, {"compound_id": 3202317, "pref_name": "2,3,7-TRICHLORO-8-METHYLOXANTHRENE", "inchikey": "XUOCRPPPSAFJCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl3O2/c1-6-2-10-11(3-7(6)14)18-13-5-9(16)8(15)4-12(13)17-10/h2-5H,1H3", "smiles": "Cc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl"}, {"compound_id": 3434528, "pref_name": "(E/Z)-2-(ISOPROPYLCARBAMOYL)-5-CHLORO-N'-((3-METHYLTHIOPHEN-2-YL)METHYLENE)BENZOHYDRAZIDE", "inchikey": "CNUOYEODPDTWPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClN3O2S/c1-10(2)20-16(22)13-5-4-12(18)8-14(13)17(23)21-19-9-15-11(3)6-7-24-15/h4-10H,1-3H3,(H,20,22)(H,21,23)", "smiles": "CC(C)NC(=O)c1ccc(Cl)cc1C(=O)N\\N=C\\c2sccc2C"}, {"compound_id": 3202095, "pref_name": "ASPIRIN METHYL ESTER", "inchikey": "ONWPLBKWMAUFGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3", "smiles": "COC(=O)c1c(OC(=O)C)cccc1"}, {"compound_id": 3442081, "pref_name": "N'-TERT-BUTYL-N-(4-CHLOROPHENOXYTHIO)-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYLBENZOHYDRAZIDE", "inchikey": "ZGHOTEMCVWXSOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H31ClN2O3S/c1-7-21-8-10-22(11-9-21)26(32)30(28(4,5)6)31(35-34-25-14-12-24(29)13-15-25)27(33)23-17-19(2)16-20(3)18-23/h8-18H,7H2,1-6H3", "smiles": "CCc1ccc(cc1)C(=O)N(N(SOc2ccc(Cl)cc2)C(=O)c3cc(C)cc(C)c3)C(C)(C)C"}, {"compound_id": 3203802, "pref_name": "2-ACETYLAMINONAPHTHALENE", "inchikey": "DIEOESIZLAHURK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO/c1-9(14)13-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H,13,14)", "smiles": "CC(=O)Nc1ccc2ccccc2c1"}, {"compound_id": 3221980, "pref_name": "6,6,9-TRIMETHYL-3-PROPYL-6A,7,8,10A-TETRAHYDRO-6H-DIBENZO[B,D]PYRAN-1-OL", "inchikey": "ZROLHBHDLIHEMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3", "smiles": "CCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O"}, {"compound_id": 3435870, "pref_name": "6-CHLORO-4-HEXYL-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE", "inchikey": "YIXNMNLLGLCYTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClNOS/c1-2-3-4-5-8-16-12-9-11(15)6-7-13(12)18-10-14(16)17/h6-7,9H,2-5,8,10H2,1H3", "smiles": "CCCCCCN1C(=O)CSc2ccc(Cl)cc12"}, {"compound_id": 3122866, "pref_name": "ELRAGLUSIB", "inchikey": "FARXPFGGGGLENU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13FN2O5/c1-25-7-13(11-5-17-18(6-15(11)25)30-9-29-17)19-20(22(27)24-21(19)26)14-8-28-16-3-2-10(23)4-12(14)16/h2-8H,9H2,1H3,(H,24,26,27)", "smiles": "Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc3c(cc21)OCO3"}, {"compound_id": 3258607, "pref_name": "TYLOSIN, [R-(R*,R*)]-2,3-DIHYDROXYBUTANEDIOATE (SALT)", "inchikey": "WBPYTXDJUQJLPQ-BMAQQXASSA-N", "inchi": "InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/t24-,25+,26-,27-,28+,29+,30?,32-,33-,35+,36-,37-,38-,39?,40-,41-,42-,43+,44+,45-,46-/m1/s1", "smiles": "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)C(O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(=C/C1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)C.O[C@H]([C@@H](O)C(O)=O)C(O)=O"}, {"compound_id": 3207014, "pref_name": "(3AALPHA,4BETA,6AALPHA)-HEXAHYDRO-4-(HYDROXYMETHYL)-2H-CYCLOPENTA(B)FURAN-2-ONE", "inchikey": "RLXGPZUNVLXZNQ-DSYKOEDSSA-N", "inchi": "InChI=1S/C8H12O3/c9-4-5-1-2-7-6(5)3-8(10)11-7/h5-7,9H,1-4H2/t5-,6+,7-/m1/s1", "smiles": "OCC1CCC2OC(=O)CC12"}, {"compound_id": 3244370, "pref_name": "C9-ALKYL SULFATE A", "inchikey": "ARACXKCAGMFROY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O4S/c1-9(2)7-5-3-4-6-8-13-14(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)", "smiles": "CC(C)CCCCCCOS(=O)(=O)O"}, {"compound_id": 3236134, "pref_name": "(1,1'-BIPHENYL)-4-OL, 2,2',3,4',5,5',6-HEPTACHLORO-", "inchikey": "RPXRFGDJHIVRSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H", "smiles": "OC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3194973, "pref_name": "2-HYDROXY-3-(O-TOLYLOXY)PROPYL CARBAMATE", "inchikey": "KRPAJLYSLFNDOA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO4/c1-8-4-2-3-5-10(8)15-6-9(13)7-16-11(12)14/h2-5,9,13H,6-7H2,1H3,(H2,12,14)", "smiles": "O=C(OCC(O)COC=1C=CC=CC1C)N"}, {"compound_id": 3196464, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2-[4-[(HEXAHYDRO-2-OXO-1H-AZEPIN-1-YL)METHYL]PHENOXY]-4-HYDROXY-", "inchikey": "MUABDJUHEPDWHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24N2O5/c28-25-21(14-20(30)23-24(25)27(33)19-7-4-3-6-18(19)26(23)32)34-17-11-9-16(10-12-17)15-29-13-5-1-2-8-22(29)31/h3-4,6-7,9-12,14,30H,1-2,5,8,13,15,28H2", "smiles": "Nc1c(Oc2ccc(CN3CCCCCC3=O)cc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3454066, "pref_name": "N-(3,5-DICHLORO-4-(PROP-2-YNYL)PHENYL)-N'-METHOXYFORMIMIDAMIDE", "inchikey": "DHCVMKVVMIVIOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10Cl2N2O/c1-3-4-9-10(12)5-8(6-11(9)13)14-7-15-16-2/h1,5-7H,4H2,2H3,(H,14,15)", "smiles": "CO\\N=C\\Nc1cc(Cl)c(CC#C)c(Cl)c1"}, {"compound_id": 3447574, "pref_name": "(E)-ETHYL 3-[(R)-1-PHENYLETHYLAMINO]-3-(4-BROMOPHENYLAMINO)-2-CYANOACRYLATE", "inchikey": "UVAJSUFUVXKJBM-IWHJNQCMSA-N", "inchi": "InChI=1S/C20H20BrN3O2/c1-3-26-20(25)18(13-22)19(24-17-11-9-16(21)10-12-17)23-14(2)15-7-5-4-6-8-15/h4-12,14,23-24H,3H2,1-2H3/b19-18+/t14-/m1/s1", "smiles": "CCOC(=O)\\C(=C(/N[C@H](C)c1ccccc1)\\Nc2ccc(Br)cc2)\\C#N"}, {"compound_id": 2126133, "pref_name": "CAPMATINIB", "inchikey": "LIOLIMKSCNQPLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31)", "smiles": "CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F"}, {"compound_id": 3250176, "pref_name": "BIS(2-HYDROXYETHYL)METHYL(1-(PERFLUORO-11-METHYLDODECYL))-2-HYDROXYPROP-3-YLAMMONIUM IODIDE", "inchikey": "QQRRNNJXDYEDNO-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H19F27NO3/c1-49(2-4-50,3-5-51)7-8(52)6-9(22,23)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h8,50-52H,2-7H2,1H3/q+1", "smiles": "[I-].C[N+](CCO)(CCO)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3237431, "pref_name": "C13 ALCOHOL, 3 EO, 3 PO", "inchikey": "GBUJXENCRILGRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O7/c1-5-6-7-8-9-10-11-12-13-14-15-17-32-23-26(2)34-25-28(4)35-24-27(3)33-22-21-31-20-19-30-18-16-29/h26-29H,5-25H2,1-4H3", "smiles": "CCCCCCCCCCCCCOCC(OCC(OCC(C)OCCOCCOCCO)C)C"}, {"compound_id": 2122974, "pref_name": "AMINOGLUTETHIMIDE", "inchikey": "ROBVIMPUHSLWNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)", "smiles": "CCC1(c2ccc(N)cc2)CCC(=O)NC1=O"}, {"compound_id": 3192982, "pref_name": "HEXAFLUORO-1,3-BUTADIENE", "inchikey": "LGPPATCNSOSOQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10", "smiles": "FC(F)=C(F)C(F)=C(F)F"}, {"compound_id": 3260831, "pref_name": "A-PROPOXYPHENETHYL ALCOHOL", "inchikey": "ZIIZEEWHNOONMF-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3", "smiles": "OC(OCCC)CC=1C=CC=CC1"}, {"compound_id": 3245502, "pref_name": "TETRANEURIN A", "inchikey": "DKYQYDPTWYXAFT-BEANVFONSA-N", "inchi": "InChI=1S/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1", "smiles": "CC(=O)OC[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)CC[C@@]12O"}, {"compound_id": 3459969, "pref_name": "3-(1-ACETYL-5-(4-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)-6-BROMO-2H-CHROMEN-2-ONE", "inchikey": "PYLFGTRYXOIGSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14BrN3O5/c1-11(25)23-18(12-2-5-15(6-3-12)24(27)28)10-17(22-23)16-9-13-8-14(21)4-7-19(13)29-20(16)26/h2-9,18H,10H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(cc2)[N+](=O)[O-])C3=Cc4cc(Br)ccc4OC3=O"}, {"compound_id": 3428418, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((2,5-DIOXO-3-(THIOPHEN-2-YLMETHYL)IMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "LSSNBNJJWBJSEH-BKUYFWCQSA-N", "inchi": "InChI=1S/C25H26N4O4S/c1-3-4-7-22-26-14-19(28(22)15-17-8-10-18(11-9-17)24(31)33-2)13-21-23(30)27-25(32)29(21)16-20-6-5-12-34-20/h5-6,8-14H,3-4,7,15-16H2,1-2H3,(H,27,30,32)/b21-13-", "smiles": "CCCCc1ncc(\\C=C\\2/N(Cc3cccs3)C(=O)NC2=O)n1Cc4ccc(cc4)C(=O)OC"}, {"compound_id": 3457425, "pref_name": "3-(2,5-DIMETHOXYSTYRYL)-5-(ETHYLTHIO)-4-PHENYL-4H-1,2,4-TRIAZOLE", "inchikey": "SZXCFFGAOWPYMP-JLHYYAGUSA-N", "inchi": "InChI=1S/C20H21N3O2S/c1-4-26-20-22-21-19(23(20)16-8-6-5-7-9-16)13-10-15-14-17(24-2)11-12-18(15)25-3/h5-14H,4H2,1-3H3/b13-10+", "smiles": "CCSc1nnc(\\C=C\\c2cc(OC)ccc2OC)n1c3ccccc3"}, {"compound_id": 3460097, "pref_name": "2-((2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHOXY)(PHENYL)METHYL)PYRAZINE", "inchikey": "MLXOOHRDTODLNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N5O3/c1-13-20-12-16(22(23)24)21(13)9-10-25-17(14-5-3-2-4-6-14)15-11-18-7-8-19-15/h2-8,11-12,17H,9-10H2,1H3", "smiles": "Cc1ncc([N+](=O)[O-])n1CCOC(c2ccccc2)c3cnccn3"}, {"compound_id": 3234485, "pref_name": "2,2'-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECYL)IMINO)BISETHANOL", "inchikey": "MOUDFVMYURTYQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14F17NO2/c15-7(16,1-2-32(3-5-33)4-6-34)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h33-34H,1-6H2", "smiles": "OCCN(CCO)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3203299, "pref_name": "PROPANOIC ANHYDRIDE", "inchikey": "WYVAMUWZEOHJOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3", "smiles": "CCC(=O)OC(=O)CC"}, {"compound_id": 3203014, "pref_name": "3-CHLORO-2-FLUOROBENZONITRILE", "inchikey": "CHKLNKWJIDQKFV-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H", "smiles": "N#CC=1C=CC=C(Cl)C1F"}, {"compound_id": 3443425, "pref_name": "3-(3,4,5-TRIMETHOXYPHENYL)-4H-INDENO[1,2-C][1,2]ISOXAZOL-4-ONE", "inchikey": "DTKOQGQGHDZTIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO5/c1-22-13-8-10(9-14(23-2)19(13)24-3)18-15-16(20-25-18)11-6-4-5-7-12(11)17(15)21/h4-9H,1-3H3", "smiles": "COc1cc(cc(OC)c1OC)c2onc3c4ccccc4C(=O)c23"}, {"compound_id": 3228846, "pref_name": "ALACHLOR ESA", "inchikey": "UTCJUUGCHWHUNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)", "smiles": "CCC1=CC=CC(CC)=C1N(COC)C(=O)CS(O)(=O)=O"}, {"compound_id": 3458886, "pref_name": "2,2-BIS-(4-AMINO-3,5-DIMETHYL-PHENYL)-INDAN-1,3-DIONE", "inchikey": "VLDJNSTVLIWBGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N2O2/c1-13-9-17(10-14(2)21(13)26)25(18-11-15(3)22(27)16(4)12-18)23(28)19-7-5-6-8-20(19)24(25)29/h5-12H,26-27H2,1-4H3", "smiles": "Cc1cc(cc(C)c1N)C2(C(=O)c3ccccc3C2=O)c4cc(C)c(N)c(C)c4"}, {"compound_id": 3215697, "pref_name": "DISODIUM 1-PHENYL-3-[[4-[(2-PYRIDYLAMINO)SULPHONYL]PHENYL]AMINO]PROPANE-1,3-DISULPHONATE", "inchikey": "FBCSVCRUGIQTDR-UHFFFAOYSA-L", "inchi": "InChI=1/C20H21N3O8S3.2Na/c24-32(25,23-19-8-4-5-13-21-19)17-11-9-16(10-12-17)22-20(34(29,30)31)14-18(33(26,27)28)15-6-2-1-3-7-15;;/h1-13,18,20,22H,14H2,(H,21,23)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C(NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=C2)CC(C=3C=CC=CC3)S(=O)(=O)[O-]"}, {"compound_id": 3213323, "pref_name": "ISOBUTYL 2-ISOBUTOXY-2H-QUINOLINE-1-CARBOXYLATE", "inchikey": "LPBHYOYZZIFCQT-UHFFFAOYSA-N", "inchi": "InChI=1/C18H25NO3/c1-13(2)11-21-17-10-9-15-7-5-6-8-16(15)19(17)18(20)22-12-14(3)4/h5-10,13-14,17H,11-12H2,1-4H3", "smiles": "O=C(OCC(C)C)N1C=2C=CC=CC2C=CC1OCC(C)C"}, {"compound_id": 3250007, "pref_name": "8,8-DIMETHYL-7-ISOPROPYL-6,10-DIOXASPIRO[4.5]DECANE", "inchikey": "NKDJGNROVOPIGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24O2/c1-10(2)11-12(3,4)9-14-13(15-11)7-5-6-8-13/h10-11H,5-9H2,1-4H3", "smiles": "CC(C)C1OC2(CCCC2)OCC1(C)C"}, {"compound_id": 3222081, "pref_name": "1-(4-METHOXYPHENYL)CYCLOPROPANE-1-CARBONITRILE", "inchikey": "OIQRGAQXQLASRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11NO/c1-13-10-4-2-9(3-5-10)11(8-12)6-7-11/h2-5H,6-7H2,1H3", "smiles": "COc1ccc(cc1)C1(CC1)C#N"}, {"compound_id": 3244175, "pref_name": "2,4,6-TRIBROMODIPHENYL ETHER", "inchikey": "TVZAPPGLBLTACB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Br3O/c13-8-6-10(14)12(11(15)7-8)16-9-4-2-1-3-5-9/h1-7H", "smiles": "BrC1=CC(Br)=C(OC2=CC=CC=C2)C(Br)=C1"}, {"compound_id": 3222095, "pref_name": "(10A)-16A-[(2-O-ACETYL-6-DEOXY-A-L-RIBO-HEXOPYRANOS-3-ULOS-1-YL)OXY]-2\u00df,20,25-TRIHYDROXY-9\u00df-METHYL-19-NORLANOSTA-5,23(E)-DIENE-3,11,22-TRIONE", "inchikey": "RRPAPBCRZGEXTR-UHFFFAOYSA-N", "inchi": "InChI=1/C38H54O12/c1-18-27(43)28(44)29(49-19(2)39)32(48-18)50-23-16-35(7)24-12-11-20-21(15-22(40)31(45)34(20,5)6)37(24,9)26(42)17-36(35,8)30(23)38(10,47)25(41)13-14-33(3,4)46/h11,13-14,18,21-24,27,29-30,32,40,43,46-47H,12,15-17H2,1-10H3", "smiles": "O=C(OC1C(=O)C(O)C(OC1OC2CC3(C)C4CC=C5C(CC(O)C(=O)C5(C)C)C4(C(=O)CC3(C)C2C(O)(C(=O)C=CC(O)(C)C)C)C)C)C"}, {"compound_id": 3442325, "pref_name": "(E/Z)-METHYL(1S,3S)-3-[2-(2-METHOXYPHENYL)ETHEN-1-YL]-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "VSFONGHYFQJGOD-GXTWGEPZSA-N", "inchi": "InChI=1S/C16H20O3/c1-16(2)12(14(16)15(17)19-4)10-9-11-7-5-6-8-13(11)18-3/h5-10,12,14H,1-4H3/t12-,14+/m0/s1", "smiles": "COC(=O)[C@H]1[C@H](\\C=C\\c2ccccc2OC)C1(C)C"}, {"compound_id": 3251045, "pref_name": "D-GLUCITOL 2-(BROMOACETATE)", "inchikey": "YRGPNCODYKTVJL-IXROVEORSA-N", "inchi": "InChI=1S/C8H15BrO7/c9-1-6(13)16-5(3-11)8(15)7(14)4(12)2-10/h4-5,7-8,10-12,14-15H,1-3H2/t4-,5-,7-,8-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)OC(=O)CBr"}, {"compound_id": 3216714, "pref_name": "METHYL 1-METHOXYBICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE", "inchikey": "DFEJFZWTBMJTQN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16O3/c1-13-10(12)9-7-8-3-5-11(9,14-2)6-4-8/h3,5,8-9H,4,6-7H2,1-2H3", "smiles": "O=C(OC)C1CC2C=CC1(OC)CC2"}, {"compound_id": 3196576, "pref_name": "7-(4-METHYL-3-CYCLOHEXEN-1-YL)OCT-4-ENAL", "inchikey": "YKNGWDQGRDGMSS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-13-8-10-15(11-9-13)14(2)7-5-3-4-6-12-16/h3,5,8,12,14-15H,4,6-7,9-11H2,1-2H3", "smiles": "O=CCCC=CCC(C)C1CC=C(C)CC1"}, {"compound_id": 3223370, "pref_name": "POTASSIUM P-[2,2,2-TRIFLUORO-1-(P-HYDROXYPHENYL)-1-(TRIFLUOROMETHYL)ETHYL]PHENOLATE", "inchikey": "BNMXZMYLDBRDSC-UHFFFAOYSA-M", "inchi": "InChI=1/C15H10F6O2.K/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;/h1-8,22-23H;/q;+1/p-1", "smiles": "[K+].Oc1ccc(cc1)C(c2ccc([O-])cc2)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3206060, "pref_name": "BUTOXAMINE", "inchikey": "TWUSDDMONZULSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25NO3/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6/h7-10,14,16-17H,1-6H3", "smiles": "COc1ccc(OC)c(c1)C(O)C(C)NC(C)(C)C"}, {"compound_id": 3242855, "pref_name": "HEXAMETHYLDISILOXANE", "inchikey": "UQEAIHBTYFGYIE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3", "smiles": "O([Si](C)(C)C)[Si](C)(C)C"}, {"compound_id": 3196771, "pref_name": "CALYSTEGINE A5", "inchikey": "AXSWEYXUHSNDLV-JRTVQGFMSA-N", "inchi": "InChI=1S/C7H13NO3/c9-5-3-7(11)2-1-4(8-7)6(5)10/h4-6,8-11H,1-3H2/t4-,5+,6+,7-/m1/s1", "smiles": "C1C[C@]2(C[C@@H]([C@H]([C@@H]1N2)O)O)O"}, {"compound_id": 3208896, "pref_name": "4,4,4-TRIFLUORO-1-(2-THIENYL)BUTANE-1,3-DIONE", "inchikey": "TXBBUSUXYMIVOS-UHFFFAOYSA-N", "inchi": "InChI=1/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2", "smiles": "O=C(C=1SC=CC1)CC(=O)C(F)(F)F"}, {"compound_id": 3226979, "pref_name": "4-CYANO-4-{[(DODECYLSULFANYL)CARBONOTHIOYL]SULFANYL}PENTANOIC ACID", "inchikey": "RNTXYZIABJIFKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H33NO2S3/c1-3-4-5-6-7-8-9-10-11-12-15-24-18(23)25-19(2,16-20)14-13-17(21)22/h3-15H2,1-2H3,(H,21,22)", "smiles": "CCCCCCCCCCCCSC(=S)SC(C)(CCC(=O)O)C#N"}, {"compound_id": 3459496, "pref_name": "1-(4-AMINO-2-METHYL-6-QUINOLYL)-3-[N-(4-AMINO-2-METHYL-6-QUINOLYL)CARBAMIMIDOYL]GUANIDINE", "inchikey": "INOAQBSEKZZDKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N9/c1-11-7-17(23)15-9-13(3-5-19(15)27-11)29-21(25)31-22(26)30-14-4-6-20-16(10-14)18(24)8-12(2)28-20/h3-10H,1-2H3,(H2,23,27)(H2,24,28)(H5,25,26,29,30,31)", "smiles": "Cc1cc(N)c2cc(NC(=N)NC(=N)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1"}, {"compound_id": 3434956, "pref_name": "1-(3-BROMO-1-(3-CHLORO-2-PYRIDYL)-1H-PYRAZOLE-5-CARBONYL)-3-(4-CHLORO-2-(CYCLOHEXYLCARBAMOYL)-6-METHYLPHENYL)THIOUREA", "inchikey": "PFLFFCYZAJHMLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23BrCl2N6O2S/c1-13-10-14(26)11-16(22(34)29-15-6-3-2-4-7-15)20(13)30-24(36)31-23(35)18-12-19(25)32-33(18)21-17(27)8-5-9-28-21/h5,8-12,15H,2-4,6-7H2,1H3,(H,29,34)(H2,30,31,35,36)", "smiles": "Cc1cc(Cl)cc(C(=O)NC2CCCCC2)c1NC(=S)NC(=O)c3cc(Br)nn3c4ncccc4Cl"}, {"compound_id": 3457807, "pref_name": "N-(2-CHLOROPHENYL)HYDRAZINECARBOXAMIDE", "inchikey": "GCGJAIHYYAKDOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN3O/c8-5-3-1-2-4-6(5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)", "smiles": "NNC(=O)Nc1ccccc1Cl"}, {"compound_id": 3229606, "pref_name": "SODIUM 7-[(3-CHLORO-6,11-DIHYDRO-6-METHYLDIBENZO[C,F][1,2]THIAZEPIN-11-YL)AMINO]HEPTANOATE S,S-DIOXIDE", "inchikey": "XERSZBJRWKCAQX-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H27ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23,27-28H,2-4,7,10,13H2,1H3,(H,25,26)/p-1", "smiles": "[Na+].CN1c2ccccc2C(NCCCCCCC(O)=O)c3ccc(Cl)cc3[S]1([O-])[O-]"}, {"compound_id": 3244098, "pref_name": "BIS(3-THIENYLCARBONYL) PEROXIDE", "inchikey": "NIPXPORFFVCBNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6O4S2/c11-9(7-1-3-15-5-7)13-14-10(12)8-2-4-16-6-8/h1-6H", "smiles": "O=C(OOC(=O)c1cscc1)c1cscc1"}, {"compound_id": 3437007, "pref_name": "5-(4-BROMOPHENYL)-3-(4-MORPHOLINOPHENYL)-1-PROPANOYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "FNAWHPRJEIFGHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24BrN3O2/c1-2-22(27)26-21(17-3-7-18(23)8-4-17)15-20(24-26)16-5-9-19(10-6-16)25-11-13-28-14-12-25/h3-10,21H,2,11-15H2,1H3", "smiles": "CCC(=O)N1N=C(CC1c2ccc(Br)cc2)c3ccc(cc3)N4CCOCC4"}, {"compound_id": 3453193, "pref_name": "2-(5-ANILINO-1,3,4-THIADIAZOL-2-YL)BENZENETHIOL", "inchikey": "VCXCFSFOYCBFOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N3S2/c18-12-9-5-4-8-11(12)13-16-17-14(19-13)15-10-6-2-1-3-7-10/h1-9,18H,(H,15,17)", "smiles": "Sc1ccccc1c2nnc(Nc3ccccc3)s2"}, {"compound_id": 3199613, "pref_name": "RUGULOSIN", "inchikey": "QFDPVUTXKUGISP-NVWQCAADSA-N", "inchi": "InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15?,16?,19-,20-,23?,24?,29-,30-/m1/s1", "smiles": "CC1=CC(=C2C(=C1)C(=O)[C@]34[C@@H]5C(C6C3C([C@@H]([C@]67C(=C(C8=C(C=C(C=C8C7=O)C)O)O)C5=O)C(=O)C4=C2O)O)O)O"}, {"compound_id": 3428542, "pref_name": "[5-(3,5-DIFLUORO-BENZYL)-4,4,6-TRIOXO-5,6-DIHYDRO-4H-2,4LAMBDA*6*-DITHIA-5,7-DIAZA-INDEN-7-YL]-ACETONITRILE", "inchikey": "DMXVDGGYVJYVKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9F2N3O3S2/c15-10-3-9(4-11(16)5-10)6-19-14(20)18(2-1-17)12-7-23-8-13(12)24(19,21)22/h3-5,7-8H,2,6H2", "smiles": "Fc1cc(F)cc(CN2C(=O)N(CC#N)c3cscc3S2(=O)=O)c1"}, {"compound_id": 3431941, "pref_name": "5-CHLORO-2-PHENYLBENZO[D]OXAZOLE ", "inchikey": "UVIBAJPAVLHXIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClNO/c14-10-6-7-12-11(8-10)15-13(16-12)9-4-2-1-3-5-9/h1-8H", "smiles": "Clc1ccc2oc(nc2c1)c3ccccc3"}, {"compound_id": 3215381, "pref_name": "17-\u00df-HYDROXY-4,5-SECOOESTRANE-3,5-DIONE", "inchikey": "IUVFRVBMKOCTCP-LYBAARLVSA-N", "inchi": "InChI=1/C18H28O3/c1-11(19)3-4-14-12-9-10-18(2)15(6-8-17(18)21)13(12)5-7-16(14)20/h12-15,17,21H,3-10H2,1-2H3", "smiles": "O=C(C)CCC1C(=O)CCC2C1CCC3(C)C(O)CCC23"}, {"compound_id": 3212164, "pref_name": "3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPYL ACRYLATE", "inchikey": "ZCZFEIZSYJAXKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O5/c1-2-7(12)13-6-8(3-9,4-10)5-11/h2,9-11H,1,3-6H2", "smiles": "OCC(CO)(CO)COC(=O)C=C"}, {"compound_id": 3458041, "pref_name": "(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,56S,59S)-32-((1H-INDOL-3-YL)METHYL)-59-AMINO-50-(2-AMINO-2-OXOETHYL)-2,11,26-TRIS(4-AMINOBUTYL)-20-BENZYL-17,38-DI-SEC-BUTYL-5,14-BIS(3-GUANIDINOPROPYL)-47,56-BIS(4-HYDROXYBENZYL)-44-((R)-1-HYDROXYETHYL)-8-ISOBUTYL-29-ISOPROPYL-23,35,41,53,53-PENTAMETHYL-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-NONADECAOXO-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-NONADECAAZADOHEXACONTANE-1,62-DIOIC ACID", "inchikey": "XJVAPSLFXVPCSL-HKWUKEAPSA-N", "inchi": "InChI=1S/C117H183N31O27/c1-15-63(7)92(145-97(157)67(11)132-112(172)94(68(12)149)147-106(166)85(56-70-39-43-73(150)44-40-70)142-104(164)88(59-89(122)152)143-114(175)117(13,14)148-108(168)86(57-71-41-45-74(151)46-42-71)140-98(158)76(121)47-48-90(153)154)110(170)131-66(10)96(156)139-87(58-72-60-129-77-33-21-20-32-75(72)77)107(167)144-91(62(5)6)109(169)135-78(34-22-25-49-118)99(159)130-65(9)95(155)138-84(55-69-30-18-17-19-31-69)105(165)146-93(64(8)16-2)111(171)136-81(38-29-53-128-116(125)126)100(160)133-79(35-23-26-50-119)102(162)141-83(54-61(3)4)103(163)134-80(37-28-52-127-115(123)124)101(161)137-82(113(173)174)36-24-27-51-120/h17-21,30-33,39-46,60-68,76,78-88,91-94,129,149-151H,15-16,22-29,34-38,47-59,118-121H2,1-14H3,(H2,122,152)(H,130,159)(H,131,170)(H,132,172)(H,133,160)(H,134,163)(H,135,169)(H,136,171)(H,137,161)(H,138,155)(H,139,156)(H,140,158)(H,141,162)(H,142,164)(H,143,175)(H,144,167)(H,145,157)(H,146,165)(H,147,166)(H,148,168)(H,153,154)(H,173,174)(H4,123,124,127)(H4,125,126,128)/t63-,64-,65-,66-,67-,68+,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,91-,92-,93-,94-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)N)NC(=O)C(C)(C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O"}, {"compound_id": 3252888, "pref_name": "TRISODIUM 2-[(1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL)AZO]BENZOATE", "inchikey": "XRGYWPFBDZEYSY-UHFFFAOYSA-K", "inchi": "InChI=1/C17H12N2O9S2.3Na/c20-16-11-6-5-10(29(23,24)25)7-9(11)8-14(30(26,27)28)15(16)19-18-13-4-2-1-3-12(13)17(21)22;;;/h1-8,20H,(H,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])C=1C=CC=CC1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3251627, "pref_name": "(Z)-3-[[3-(OCTADEC-9-ENYLOXY)-3-OXOPROPYL]THIO]PROPIONIC ACID", "inchikey": "RWKKAEQFAWDJDP-KTKRTIGZSA-N", "inchi": "InChI=1/C24H44O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27)19-22-29-21-18-23(25)26/h9-10H,2-8,11-22H2,1H3,(H,25,26)", "smiles": "O=C(O)CCSCCC(=O)OCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3443503, "pref_name": "METHYL 2-(4-METHYL-1,3-DIOXO-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLIN-2-YL)ACETATE", "inchikey": "KROZTEBLJXUXEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO4/c1-8-13-14(9-5-3-4-6-11(9)17-8)16(20)10(15(13)19)7-12(18)21-2/h3-6,10H,7H2,1-2H3", "smiles": "COC(=O)CC1C(=O)c2c(C)nc3ccccc3c2C1=O"}, {"compound_id": 3224298, "pref_name": "1,1'-OXYBIS[3-CHLOROPROPANE]", "inchikey": "SMANNJALMIGASX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Cl2O/c7-3-1-5-9-6-2-4-8/h1-6H2", "smiles": "ClCCCOCCCCl"}, {"compound_id": 3224794, "pref_name": "2,3-DIMETHYLBENZOTHIAZOLIUM P-TOLUENESULPHONATE", "inchikey": "GYHJFWZSCIYJKD-UHFFFAOYSA-M", "inchi": "InChI=1/C9H10NS.C7H8O3S/c1-7-10(2)8-5-3-4-6-9(8)11-7;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.S1C=2C=CC=CC2[N+](=C1C)C"}, {"compound_id": 3432973, "pref_name": "3-({[BIS-(2-METHOXY-ETHOXY)-PHOSPHORYL]-PHENYL-METHYL}-AMINO)-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID ETHYL ESTER", "inchikey": "QWJWFJACMCLATN-HTXNQAPBSA-N", "inchi": "InChI=1S/C20H29N2O7PS/c1-5-27-20(23)17(15-21)19(31-4)22-18(16-9-7-6-8-10-16)30(24,28-13-11-25-2)29-14-12-26-3/h6-10,18,22H,5,11-14H2,1-4H3/b19-17+", "smiles": "CCOC(=O)\\C(=C(/NC(c1ccccc1)P(=O)(OCCOC)OCCOC)\\SC)\\C#N"}, {"compound_id": 3440209, "pref_name": "1-METHYL-5-(M-TOLYLOXY)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE O-(2-CHLOROTHIAZOL-5-YL)METHYL OXIME", "inchikey": "WYFUPIDLXBNOLU-LIMNOBDPSA-N", "inchi": "InChI=1S/C17H14ClF3N4O2S/c1-10-4-3-5-11(6-10)27-15-13(14(17(19,20)21)24-25(15)2)8-23-26-9-12-7-22-16(18)28-12/h3-8H,9H2,1-2H3/b23-8+", "smiles": "Cc1cccc(Oc2c(\\C=N\\OCc3cnc(Cl)s3)c(nn2C)C(F)(F)F)c1"}, {"compound_id": 3445252, "pref_name": "4-METHOXYBENZOIC ACID 3,3-DIETHYL-4,5-DIHYDRO-2-OXOFURAN-5-YLMETHYL ESTER", "inchikey": "GYZHZMXOAWARDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22O5/c1-4-17(5-2)10-14(22-16(17)19)11-21-15(18)12-6-8-13(20-3)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3", "smiles": "CCC1(CC)CC(COC(=O)c2ccc(OC)cc2)OC1=O"}, {"compound_id": 3448060, "pref_name": "(3S,3AS,6AR,8R,9AS,9BS)-6A,8,9A-TRIHYDROXY-3-METHYL-6,9-DIMETHYLENEDECAHYDROAZULENO[4,5-B]FURAN-2(9BH)-ONE", "inchikey": "GAQIBPNSCLHKPN-BWNUQWIFSA-N", "inchi": "InChI=1S/C15H20O5/c1-7-4-5-10-8(2)13(17)20-12(10)15(19)9(3)11(16)6-14(7,15)18/h8,10-12,16,18-19H,1,3-6H2,2H3/t8-,10-,11+,12-,14+,15-/m0/s1", "smiles": "C[C@H]1[C@@H]2CCC(=C)[C@]3(O)C[C@@H](O)C(=C)[C@]3(O)[C@H]2OC1=O"}, {"compound_id": 3235376, "pref_name": "1,6-ANHYDRO-\u00df-D-GLUCOSE TRIACETATE", "inchikey": "BAKQMOSGYGQJOJ-RMPHRYRLSA-N", "inchi": "InChI=1/C12H16O8/c1-5(13)17-9-8-4-16-12(20-8)11(19-7(3)15)10(9)18-6(2)14/h8-12H,4H2,1-3H3", "smiles": "O=C(OC1C2OCC(O2)C(OC(=O)C)C1OC(=O)C)C"}, {"compound_id": 3246108, "pref_name": "P-(1-METHYLOCTYL)PHENOL", "inchikey": "VFONHVBSRNKIAY-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-3-4-5-6-7-8-13(2)14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3", "smiles": "OC1=CC=C(C=C1)C(C)CCCCCCC"}, {"compound_id": 3454694, "pref_name": "2-BROMO-N-(1-(4-CHLOROPHENYL)ETHYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "LOGHWBBZMUTRQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19BrClNO/c1-9(10-5-7-11(16)8-6-10)17-13(18)12(15)14(2,3)4/h5-9,12H,1-4H3,(H,17,18)", "smiles": "CC(NC(=O)C(Br)C(C)(C)C)c1ccc(Cl)cc1"}, {"compound_id": 3208419, "pref_name": "4(1H)-QUINAZOLINONE, 2-(3,5-DICHLORO-2-HYDROXYPHENYL)-", "inchikey": "IZKYBVYMLNWKGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2N2O2/c15-7-5-9(12(19)10(16)6-7)13-17-11-4-2-1-3-8(11)14(20)18-13/h1-6,19H,(H,17,18,20)", "smiles": "Oc1c(cc(Cl)cc1Cl)c1nc2ccccc2c(=O)[nH]1"}, {"compound_id": 3439358, "pref_name": "5-BENZYL-2-[(4-BROMOPHENYL)SULFONYL]-4-(2-FURYLMETHYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "HFWKZFFHWQACRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16BrN3O4S/c21-16-8-10-18(11-9-16)29(26,27)24-20(25)23(14-17-7-4-12-28-17)19(22-24)13-15-5-2-1-3-6-15/h1-12H,13-14H2", "smiles": "Brc1ccc(cc1)S(=O)(=O)N2N=C(Cc3ccccc3)N(Cc4occc4)C2=O"}, {"compound_id": 3453608, "pref_name": "N-(3-(TRIFLUOROMETHYL)BENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "KEWBRKJAKRHSBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3N2O/c12-11(13,14)9-3-1-2-8(6-9)7-16-10-15-4-5-17-10/h1-3,6H,4-5,7H2,(H,15,16)", "smiles": "FC(F)(F)c1cccc(CNC2=NCCO2)c1"}, {"compound_id": 3233038, "pref_name": "PENPROSTENE", "inchikey": "HCTZKPLQIGQRPR-PYMINBNPSA-N", "inchi": "InChI=1S/C21H32O5/c1-4-26-15-21(2,3)19(23)14-12-16-11-13-18(22)17(16)9-7-5-6-8-10-20(24)25/h5,7,11-14,16-17,19,23H,4,6,8-10,15H2,1-3H3,(H,24,25)/b7-5-,14-12+/t16-,17+,19+/m0/s1", "smiles": "CCOCC(C)(C)[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3458755, "pref_name": "3-METHYL-9-METHOXY-5-(4-CHLOROPHENYL)-2-PHENYLPYRIMIDO[4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "GVPPMHOSVFSPJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H18ClN3O2/c1-15-27-24-22(25(30)29(15)18-6-4-3-5-7-18)20-14-19(31-2)12-13-21(20)28-23(24)16-8-10-17(26)11-9-16/h3-14H,1-2H3", "smiles": "COc1ccc2nc(c3ccc(Cl)cc3)c4N=C(C)N(C(=O)c4c2c1)c5ccccc5"}, {"compound_id": 2126873, "pref_name": "GLYCOVIR", "inchikey": "MKGDNVHZSCXBKR-KYVQNOJUSA-N", "inchi": "InChI=1S/C26H45NO8/c1-6-11-16-27-17-20(33-22(29)13-8-3)26(35-24(31)15-10-5)25(34-23(30)14-9-4)19(27)18-32-21(28)12-7-2/h19-20,25-26H,6-18H2,1-5H3/t19-,20+,25-,26-/m1/s1", "smiles": "CCCCN1C[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1COC(=O)CCC"}, {"compound_id": 3222400, "pref_name": "S,S-BIS[[4-(1,1-DIMETHYLETHYL)-3-HYDROXY-2,6-DIMETHYLPHENYL]METHYL] TEREPHTHALATE", "inchikey": "IBNAEPDYNMYGQK-UHFFFAOYSA-N", "inchi": "InChI=1/C34H42O4S2/c1-19-15-27(33(5,6)7)29(35)21(3)25(19)17-39-31(37)23-11-13-24(14-12-23)32(38)40-18-26-20(2)16-28(34(8,9)10)30(36)22(26)4/h11-16,35-36H,17-18H2,1-10H3", "smiles": "O=C(SCC1=C(C=C(C(O)=C1C)C(C)(C)C)C)C2=CC=C(C=C2)C(=O)SCC3=C(C=C(C(O)=C3C)C(C)(C)C)C"}, {"compound_id": 3427251, "pref_name": "CELASTROL", "inchikey": "KQJSQWZMSAGSHN-JJWQIEBTSA-N", "inchi": "InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)O"}, {"compound_id": 3446059, "pref_name": "(2S)-N2-((1S)-3-AMINO-1-((6R)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-5-(4-BROMOBENZYL)-N1-(4-CHLOROPHENYL)PYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "LNKZIUBXYWXEEB-SNTRYKEHSA-N", "inchi": "InChI=1S/C30H36BrClN4O7/c1-30(2)42-26-25(40-3)24(41-28(26)43-30)21(15-23(33)37)35-27(38)22-13-12-20(14-16-4-6-17(31)7-5-16)36(22)29(39)34-19-10-8-18(32)9-11-19/h4-11,20-22,24-26,28H,12-15H2,1-3H3,(H2,33,37)(H,34,39)(H,35,38)/t20?,21-,22-,24-,25+,26-,28-/m0/s1", "smiles": "CO[C@@H]1[C@@H](O[C@H]2OC(C)(C)O[C@@H]12)[C@H](CC(=O)N)NC(=O)[C@@H]3CCC(Cc4ccc(Br)cc4)N3C(=O)Nc5ccc(Cl)cc5"}, {"compound_id": 3433723, "pref_name": "(E)-DODEC-2-ENAL", "inchikey": "SSNZFFBDIMUILS-ZHACJKMWSA-N", "inchi": "InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+", "smiles": "CCCCCCCCC\\C=C\\C=O"}, {"compound_id": 3203102, "pref_name": "MCPA-BUTYL", "inchikey": "PKRRSPSPRIGHQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17ClO3/c1-3-4-7-16-13(15)9-17-12-6-5-11(14)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3", "smiles": "CCCCOC(=O)COc1c(C)cc(Cl)cc1"}, {"compound_id": 3254652, "pref_name": "BIS(2-AMINOETHYL) BUTYL PHOSPHATE", "inchikey": "ISCNHRMGTBRNNW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H21N2O4P/c1-2-3-6-12-15(11,13-7-4-9)14-8-5-10/h2-10H2,1H3", "smiles": "CCCCOP(=O)(OCCN)OCCN"}, {"compound_id": 3252968, "pref_name": "HC BLUE NO. 15", "inchikey": "HAXFPURYCXTEKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22Cl2N2/c1-12-8-16(9-13(2)22(12)26)20(21-18(24)6-5-7-19(21)25)17-10-14(3)23(27)15(4)11-17/h5-11,26H,27H2,1-4H3", "smiles": "Cc1cc(cc(C)c1N)C(=C2C=C(C)C(=N)C(=C2)C)c3c(Cl)cccc3Cl.O[P](O)(O)=O"}, {"compound_id": 3438540, "pref_name": "N-(3-CYANOPHENYL)-2-(5-NITRO-2-OXO-1,2-DIHYDRO-3HINDOL-3-YLIDENE)-1-HYDRAZINECARBOTHIOAMIDE", "inchikey": "QWRCBJMSFKCZIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10N6O3S/c17-8-9-2-1-3-10(6-9)18-16(26)21-20-14-12-7-11(22(24)25)4-5-13(12)19-15(14)23/h1-7H,(H2,18,21,26)(H,19,20,23)", "smiles": "[O-][N+](=O)c1ccc2NC(=O)\\C(=N/NC(=S)Nc3cccc(c3)C#N)\\c2c1"}, {"compound_id": 3436634, "pref_name": "1-{5-[5-(M,P-DICHLOROPHENYL)FURAN-2-YL]-3(M-AMINOPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL}ETHANONE", "inchikey": "OLTQFGJLHFALGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17Cl2N3O2/c1-12(27)26-19(11-18(25-26)13-3-2-4-15(24)9-13)21-8-7-20(28-21)14-5-6-16(22)17(23)10-14/h2-10,19H,11,24H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2oc(cc2)c3ccc(Cl)c(Cl)c3)c4cccc(N)c4"}, {"compound_id": 3218636, "pref_name": "AVICATONIN", "inchikey": "MXBGIICVQSPJBU-UAUXSXORSA-N", "inchi": "InChI=1S/C147H245N41O46/c1-23-32-107(199)161-77(18)121(209)178-100(65-189)137(225)173-96(57-73(11)12)133(221)180-102(67-191)138(226)186-115(78(19)192)142(230)164-85(24-2)123(211)183-114(75(15)16)141(229)175-92(53-69(3)4)122(210)158-63-109(201)163-86(33-25-27-48-148)124(212)170-95(56-72(9)10)132(220)179-101(66-190)136(224)168-89(42-45-105(150)197)126(214)166-91(44-47-111(203)204)127(215)172-94(55-71(7)8)131(219)174-97(59-83-61-155-68-160-83)134(222)165-87(34-26-28-49-149)125(213)171-93(54-70(5)6)130(218)167-90(43-46-106(151)198)129(217)185-117(80(21)194)144(232)177-99(58-82-38-40-84(196)41-39-82)145(233)188-52-31-37-104(188)139(227)169-88(35-29-50-156-147(153)154)128(216)184-116(79(20)193)143(231)176-98(60-112(205)206)135(223)182-113(74(13)14)140(228)159-62-108(200)162-76(17)120(208)157-64-110(202)181-118(81(22)195)146(234)187-51-30-36-103(187)119(152)207/h38-41,61,68-81,85-104,113-118,189-196H,23-37,42-60,62-67,148-149H2,1-22H3,(H2,150,197)(H2,151,198)(H2,152,207)(H,155,160)(H,157,208)(H,158,210)(H,159,228)(H,161,199)(H,162,200)(H,163,201)(H,164,230)(H,165,222)(H,166,214)(H,167,218)(H,168,224)(H,169,227)(H,170,212)(H,171,213)(H,172,215)(H,173,225)(H,174,219)(H,175,229)(H,176,231)(H,177,232)(H,178,209)(H,179,220)(H,180,221)(H,181,202)(H,182,223)(H,183,211)(H,184,216)(H,185,217)(H,186,226)(H,203,204)(H,205,206)(H4,153,154,156)/t76-,77-,78+,79+,80+,81+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,113-,114-,115-,116-,117-,118-/m0/s1", "smiles": "CCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1[nH]cnc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(N)=O"}, {"compound_id": 3229739, "pref_name": "NITROCYCLOHEXANE", "inchikey": "NJNQUTDUIPVROZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2", "smiles": "[O-][N+](=O)C1CCCCC1"}, {"compound_id": 3257522, "pref_name": "TRIS(NONYLPHENYL) PHOSPHITE", "inchikey": "WGKLOLBTFWFKOD-UHFFFAOYSA-N", "inchi": "InChI=1/C45H69O3P/c1-4-7-10-13-16-19-22-31-40-34-25-28-37-43(40)46-49(47-44-38-29-26-35-41(44)32-23-20-17-14-11-8-5-2)48-45-39-30-27-36-42(45)33-24-21-18-15-12-9-6-3/h25-30,34-39H,4-24,31-33H2,1-3H3", "smiles": "O(C=1C=CC=CC1CCCCCCCCC)P(OC=2C=CC=CC2CCCCCCCCC)OC=3C=CC=CC3CCCCCCCCC"}, {"compound_id": 3217036, "pref_name": "ETHYL TETRAHYDRO-2-FUROATE", "inchikey": "GQQLWKZRORYGHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-2-9-7(8)6-4-3-5-10-6/h6H,2-5H2,1H3", "smiles": "CCOC(=O)C1CCCO1"}, {"compound_id": 3456950, "pref_name": "N-(PHENYL)-4-(3,4-DIMETHOXYPHENYL)-2-METHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "HKHZUYYPQUQWAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O3S/c1-12-20-17(13-9-10-15(23-2)16(11-13)24-3)18(25-12)19(22)21-14-7-5-4-6-8-14/h4-11H,1-3H3,(H,21,22)", "smiles": "COc1ccc(cc1OC)c2nc(C)sc2C(=O)Nc3ccccc3"}, {"compound_id": 3244310, "pref_name": "2-AMINO-1-BUTYL-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE", "inchikey": "HVKAESUVPQRMBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13N3O/c1-2-3-4-10-5-6(11)9-7(10)8/h2-5H2,1H3,(H2,8,9,11)", "smiles": "CCCCN1CC(=O)N=C1N"}, {"compound_id": 3211055, "pref_name": "TETRASODIUM 2-[[8-[[[[3-[(2-CHLOROETHYL)SULPHONYL]PHENYL]AMINO]CARBONYL]AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "DWOJMZMDRAJSRP-UHFFFAOYSA-J", "inchi": "InChI=1/C29H23ClN4O16S5.4Na/c30-9-10-51(37,38)17-4-1-3-16(13-17)31-29(36)32-22-14-18(52(39,40)41)11-15-12-24(54(45,46)47)26(27(35)25(15)22)34-33-21-8-7-19-20(28(21)55(48,49)50)5-2-6-23(19)53(42,43)44;;;;/h1-8,11-14,35H,9-10H2,(H2,31,32,36)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=CC(=C1)S(=O)(=O)CCCl)NC2=CC(=CC3=CC(=C(N=NC4=CC=C5C(C=CC=C5S(=O)(=O)[O-])=C4S(=O)(=O)[O-])C(O)=C32)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3197907, "pref_name": "2,2',2''-[1,3,5-TRIAZINE-2,4,6-TRIYLTRIS(IMINO-4,1-PHENYLENEIMINOVINYLENE)]TRIS(1,3,3-TRIMETHYL-3H-INDOLIUM) TRILACTATE", "inchikey": "SDBGTCHRCXUXNL-QJNYXSMSSA-N", "inchi": "InChI=1S/C60H61N12/c1-58(2)46-25-10-13-28-49(46)70(7)52(58)31-34-61-40-19-16-22-43(37-40)64-55-67-56(65-44-23-17-20-41(38-44)62-35-32-53-59(3,4)47-26-11-14-29-50(47)71(53)8)69-57(68-55)66-45-24-18-21-42(39-45)63-36-33-54-60(5,6)48-27-12-15-30-51(48)72(54)9/h10-32,34-39H,33H2,1-9H3,(H3,64,65,66,67,68,69)/q+1/b52-31?,53-32?,61-34?,62-35?,63-36-", "smiles": "CC(O)C(O)=O.CC(O)C(O)=O.CC(O)C(O)=O.CN1c2ccccc2C(C)(C)C1=CC=[NH+]c3cccc(Nc4nc(Nc5cccc(NC=CC6=[N+](C)c7ccccc7C6(C)C)c5)nc(Nc8cccc(c8)[NH+]=CC=C9N(C)c%10ccccc%10C9(C)C)n4)c3"}, {"compound_id": 3211443, "pref_name": "1-(DIAZOMETHYL)-4-NITROBENZENE", "inchikey": "MNGYXDOGPIDUNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O2/c8-9-5-6-1-3-7(4-2-6)10(11)12/h1-5H", "smiles": "[O-][N+](=O)c1ccc(C=[N+]=[N-])cc1"}, {"compound_id": 3260314, "pref_name": "3-ETHYL-2-[2-[[3-(3-SULPHONATOPROPYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-5-PHENYLBENZOXAZOLIUM", "inchikey": "AXRIZLCXXQKAOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C30H30N2O4S2/c1-3-22(20-30-32(17-10-18-38(33,34)35)25-13-8-9-14-28(25)37-30)19-29-31(4-2)26-21-24(15-16-27(26)36-29)23-11-6-5-7-12-23/h5-9,11-16,19-21H,3-4,10,17-18H2,1-2H3", "smiles": "O=S(=O)([O-])CCCN1C(SC=2C=CC=CC21)=CC(=CC=3OC4=CC=C(C=C4[N+]3CC)C=5C=CC=CC5)CC"}, {"compound_id": 3260248, "pref_name": "2-[2-(2-BUTOXYETHOXY)-1-METHYLETHOXY]PROPAN-1-OL", "inchikey": "HJOGMSDBCIAOPG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H26O4/c1-4-5-6-14-7-8-15-10-12(3)16-11(2)9-13/h11-13H,4-10H2,1-3H3", "smiles": "OCC(OC(C)COCCOCCCC)C"}, {"compound_id": 3436598, "pref_name": "2,3-BIS(4-HYDROXYPHENYL)FUMARONITRILE", "inchikey": "YJCOWCCPLIYJBM-FOCLMDBBSA-N", "inchi": "InChI=1S/C16H10N2O2/c17-9-15(11-1-5-13(19)6-2-11)16(10-18)12-3-7-14(20)8-4-12/h1-8,19-20H/b16-15+", "smiles": "Oc1ccc(cc1)\\C(=C(/C#N)\\c2ccc(O)cc2)\\C#N"}, {"compound_id": 3209926, "pref_name": "TETRASODIUM 4-HYDROXY-5-[[4-[[5-HYDROXY-6-[(4-METHOXY-2-SULPHONATOPHENYL)AZO]-7-SULPHONATO-2-NAPHTHYL]AMINO]-6-(MORPHOLINO)-1,3,5-TRIAZIN-2-YL]AMINO]-3-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "SJNJGMHBWNSMCF-UHFFFAOYSA-J", "inchi": "InChI=1/C40H34N10O16S4.4Na/c1-65-25-8-10-28(30(19-25)68(56,57)58)47-49-34-31(69(59,60)61)17-21-15-24(7-9-27(21)36(34)51)41-38-43-39(45-40(44-38)50-11-13-66-14-12-50)42-29-20-26(67(53,54)55)16-22-18-32(70(62,63)64)35(37(52)33(22)29)48-46-23-5-3-2-4-6-23;;;;/h2-10,15-20,51-52H,11-14H2,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,41,42,43,44,45);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3)C(O)=C2C(=C1)NC4=NC(=NC(=N4)N5CCOCC5)NC=6C=CC=7C(C6)=CC(=C(N=NC8=CC=C(OC)C=C8S(=O)(=O)[O-])C7O)S(=O)(=O)[O-])S(=O)(=O)[O-]"}, {"compound_id": 3456762, "pref_name": "ISOPHTHALIC DICARBOXALDEHYDE", "inchikey": "IZALUMVGBVKPJD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H", "smiles": 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"InChI=1S/C31H34F7NO3/c1-16(2)23-12-24(26(41-6)13-25(23)32)22-7-8-29(4,5)14-19(22)15-39-17(3)27(42-28(39)40)18-9-20(30(33,34)35)11-21(10-18)31(36,37)38/h9-13,16-17,27H,7-8,14-15H2,1-6H3/t17-,27-/m0/s1", "smiles": "COc1cc(F)c(C(C)C)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1"}, {"compound_id": 3257405, "pref_name": "(METHYLTHIO)BENZALDEHYDE", "inchikey": "XIOBUABQJIVPCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8OS/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3", "smiles": "O=CC=1C=CC=CC1SC"}, {"compound_id": 3447868, "pref_name": "3BETA,23-DIHYDROXYURSA-12,18(19)-DIEN-28-OIC ACID 28-BETA-D-GLUCOPYRANOSYL ESTER", "inchikey": "ZMOGQUZDNDWVKU-KSYMCXMQSA-N", "inchi": "InChI=1S/C36H56O9/c1-19-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h7,19,22-25,27-30,37-42H,8-18H2,1-6H3/t19-,22-,23-,24-,25+,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)C2=C1C)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O"}, {"compound_id": 3460326, "pref_name": "1-(3-CHLORO-2-OXO-4-STYRYLAZETIDIN-1-YL)-3-(2-OXO-2-(10H-PHENOTHIAZIN-10-YL)ETHYL)UREA", "inchikey": "TVSPUTPGVFTAAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19ClN4O3S/c25-21-22(15-8-2-1-3-9-15)29(23(21)31)27-24(32)26-14-20(30)28-16-10-4-6-12-18(16)33-19-13-7-5-11-17(19)28/h1-13,21-22H,14H2,(H2,26,27,32)", "smiles": "ClC1C(N(NC(=O)NCC(=O)N2c3ccccc3Sc4ccccc24)C1=O)c5ccccc5"}, {"compound_id": 3451679, "pref_name": "16-[3-{3-(IMIDAZOL-1-YL)PROPOXY}BENZYLIDENE]-5-ANDROSTENE-3BETA,17BETA-DIOL", "inchikey": "JHJDBJDQRPDOBI-HXCWGJBXSA-N", "inchi": "InChI=1S/C32H42N2O3/c1-31-11-9-25(35)20-24(31)7-8-27-28(31)10-12-32(2)29(27)19-23(30(32)36)17-22-5-3-6-26(18-22)37-16-4-14-34-15-13-33-21-34/h3,5-7,13,15,17-18,21,25,27-30,35-36H,4,8-12,14,16,19-20H2,1-2H3/b23-17+/t25-,27+,28-,29-,30-,31-,32-/m0/s1", "smiles": 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"PHENOLPHTHALIN", "inchikey": "FFFPYJTVNSSLBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)", "smiles": "C1=CC=C(C(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C(=O)O"}, {"compound_id": 3194882, "pref_name": "1,12-DODECANEDIOL", "inchikey": "GHLKSLMMWAKNBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,1-12H2", "smiles": "OCCCCCCCCCCCCO"}, {"compound_id": 3215249, "pref_name": "TERT-BUTYL (TRIPHENYLPHOSPHORANYLIDENE) ACETATE", "inchikey": "ZWZUFQPXYVYAFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,1-3H3", "smiles": "CC(C)(C)OC(=O)C=P(c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3203024, "pref_name": "2-DECYLBUTANEDIOIC ACID", "inchikey": "WSFYPFLCEFLXOZ-UHFFFAOYSA-N", "inchi": 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"[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OCCN(CCO)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccc(cc5[S]([O-])(=O)=O)[S]([O-])(=O)=O)nc(n4)N(CCO)CCO)cc3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O)nc(Nc6ccc(cc6[S]([O-])(=O)=O)[S]([O-])(=O)=O)n1"}, {"compound_id": 3222061, "pref_name": "VITAMIN B12", "inchikey": "FDJOLVPMNUYSCM-SYUKHSAKSA-L", "inchi": "InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56-,57+,59-,60+,61+,62+;;/m1../s1", "smiles": "CC(CNC(=O)CCC1(C)C(CC(N)=O)C2N=C1C(C)=C1N=C(C=C3N=C(C(C)=C4C(CCC(N)=O)C(C)(CC(N)=O)C2(C)N4[Co+]C#N)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C1CCC(N)=O)OP([O-])(=O)OC1C(CO)OC(C1O)n1cnc2cc(C)c(C)cc21"}, {"compound_id": 3261654, "pref_name": "5-(2,2,2-TRICHLORO-1-HYDROXYETHYL)SALICYLIC ACID", "inchikey": "NDWAAEWOLHYURY-UHFFFAOYSA-N", "inchi": "InChI=1/C9H7Cl3O4/c10-9(11,12)7(14)4-1-2-6(13)5(3-4)8(15)16/h1-3,7,13-14H,(H,15,16)", "smiles": "O=C(O)C1=CC(=CC=C1O)C(O)C(Cl)(Cl)Cl"}, {"compound_id": 3222864, "pref_name": "6-(4-SULFOPHENYL)DECANOIC ACID", "inchikey": "PLMAIIGPUFQJCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O5S/c1-2-3-6-13(7-4-5-8-16(17)18)14-9-11-15(12-10-14)22(19,20)21/h9-13H,2-8H2,1H3,(H,17,18)(H,19,20,21)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CCCC)CCCCC(=O)O"}, {"compound_id": 3454832, "pref_name": "CIS-3-HYDROXY-3-(1H-1,2,4-TRIAZOL-3-YL)CYCLOBUTYLPHOSPHONIC ACID", "inchikey": "OIXPGEPPWAPMBG-DTXYKFKXSA-N", "inchi": "InChI=1S/C6H10N3O4P/c10-6(5-7-3-8-9-5)1-4(2-6)14(11,12)13/h3-4,10H,1-2H2,(H,7,8,9)(H2,11,12,13)/t4-,6-", "smiles": "O[C@@]1(C[C@H](C1)P(=O)(O)O)c2nc[nH]n2"}, {"compound_id": 3249737, "pref_name": "4-BROMO-2-CHLOROBENZONITRILE", "inchikey": "AYQBMZNSJPVADT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H3BrClN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H", "smiles": "Clc1cc(Br)ccc1C#N"}, {"compound_id": 3123045, "pref_name": "LINAPRAZAN GLURATE", "inchikey": "GPHPBXRKAJSSIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H32N4O5/c1-16-7-5-8-17(2)21(16)14-28-22-13-20(15-30-19(4)18(3)29-25(22)30)26(34)27-11-12-35-24(33)10-6-9-23(31)32/h5,7-8,13,15,28H,6,9-12,14H2,1-4H3,(H,27,34)(H,31,32)", "smiles": "Cc1cccc(C)c1CNc1cc(C(=O)NCCOC(=O)CCCC(=O)O)cn2c(C)c(C)nc12"}, {"compound_id": 3254724, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84-OCTACOSAOXAHEXAOCTACONTANE-1,86-DIOL", "inchikey": "BNEMBPHGMCKHDQ-UHFFFAOYSA-N", "smiles": "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"}, {"compound_id": 3220505, "pref_name": "(3S)-1-(TERT-BUTOXYCARBONYL)-3-(TERT-BUTYLCARBAMOYL)PIPERAZINE", "inchikey": "NASIOHFAYPRIAC-SNVBAGLBSA-N", "inchi": "InChI=1S/C14H27N3O3/c1-13(2,3)16-11(18)10-9-17(8-7-15-10)12(19)20-14(4,5)6/h10,15H,7-9H2,1-6H3,(H,16,18)/t10-/m1/s1", "smiles": "CC(C)(C)NC(=O)[C@H]1CN(CC[NH2+]1)C(=O)OC(C)(C)C"}, {"compound_id": 3213642, "pref_name": "3-METHYL-2-BUTEN-1-OL", "inchikey": "ASUAYTHWZCLXAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3", "smiles": "CC(C)=CCO"}, {"compound_id": 3214724, "pref_name": "FLUORESCEINAMINE ISOMER II", "inchikey": "YOAWSYSKQHLFPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13NO5/c21-10-1-4-13-16(7-10)20(26-19(13)24)14-5-2-11(22)8-17(14)25-18-9-12(23)3-6-15(18)20/h1-9,22-23H,21H2", "smiles": "Nc1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31"}, {"compound_id": 3198507, "pref_name": "2-QUINOLIN-8-YLOXY-N-[(2,4,5-TRIMETHOXYPHENYL)METHYLIDENEAMINO]PROPANAMIDE", "inchikey": "NODMZGQZWBEREY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N4O5/c1-15-7-3-6-10-20(15)26-25(31)19-13-16-8-4-5-9-18(16)23(24(19)30)28-27-21-12-11-17(29(32)33)14-22(21)34-2/h3-14,30H,1-2H3,(H,26,31)/b28-27+", "smiles": "COc1c(ccc(c1)[N+](=O)[O-])N=Nc1c(O)c(cc2ccccc12)C(=O)Nc1c(C)cccc1"}, {"compound_id": 3246723, "pref_name": "FUMONISIN B1", "inchikey": "UVBUBMSSQKOIBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)", "smiles": "CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O"}, {"compound_id": 2124146, "pref_name": "HALCINONIDE", "inchikey": "MUQNGPZZQDCDFT-JNQJZLCISA-N", "inchi": "InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1", "smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1"}, {"compound_id": 3457233, "pref_name": "(S)-ETHYL 2-(3-(2,4-DICHLOROPHENYL)ACRYLAMIDO)PROPANOATE", "inchikey": "WXRKJHVLNPHQEZ-IWGCBNPKSA-N", "inchi": "InChI=1S/C14H15Cl2NO3/c1-3-20-14(19)9(2)17-13(18)7-5-10-4-6-11(15)8-12(10)16/h4-9H,3H2,1-2H3,(H,17,18)/b7-5+/t9-/m0/s1", "smiles": "CCOC(=O)[C@H](C)NC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3251607, "pref_name": "2-CHLOROPENTANE", "inchikey": "NFRKUDYZEVQXTE-UHFFFAOYSA-N", "inchi": "InChI=1/C5H11Cl/c1-3-4-5(2)6/h5H,3-4H2,1-2H3", "smiles": "ClC(C)CCC"}, {"compound_id": 3452912, "pref_name": "2-(4-METHYLPHENYL)-1H-BENZIMIDAZOLE", "inchikey": "YJSWQFYMPODDTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16)", "smiles": "Cc1ccc(cc1)c2nc3ccccc3[nH]2"}, {"compound_id": 3251803, "pref_name": "PROPANENITRILE, 2-[BIS(CYANOMETHYL)AMINO]-", "inchikey": "FIIUFZGDWANGEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N4/c1-7(6-10)11(4-2-8)5-3-9/h7H,4-5H2,1H3", "smiles": "CC(C#N)N(CC#N)CC#N"}, {"compound_id": 3430478, "pref_name": "ALPHA-TERPINEOL", "inchikey": "WUOACPNHFRMFPN-SECBINFHSA-N", "inchi": "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1", "smiles": "CC1=CC[C@H](CC1)C(C)(C)O"}, {"compound_id": 3209285, "pref_name": "2-HYDROXYISOVALERIC ACID", "inchikey": "NGEWQZIDQIYUNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)", "smiles": "CC(C)C(C(=O)O)O"}, {"compound_id": 3253477, "pref_name": "UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE", "inchikey": "OZHBUVQCJMARBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(2,3)15/h4-13H2,1-3H3", "smiles": "CCCCCCCCCCC[N+](C)(C)[O-]"}, {"compound_id": 3235802, "pref_name": "1-PIPERIDINEPROPANENITRILE, 4,4'-(1,3-PROPANEDIYL)BIS-", "inchikey": "CUFGCSGPBRYOBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H32N4/c20-10-2-12-22-14-6-18(7-15-22)4-1-5-19-8-16-23(17-9-19)13-3-11-21/h18-19H,1-9,12-17H2", "smiles": "N#CCCN1CCC(CCCC2CCN(CCC#N)CC2)CC1"}, {"compound_id": 3233656, "pref_name": "BENZENEMETHANOL, 2-CHLORO-.ALPHA.,.ALPHA.-BIS[4-(DIMETHYLAMINO)PHENYL]-", "inchikey": "OWOSWOVOVQGAHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25ClN2O/c1-25(2)19-13-9-17(10-14-19)23(27,21-7-5-6-8-22(21)24)18-11-15-20(16-12-18)26(3)4/h5-16,27H,1-4H3", "smiles": "CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1c(Cl)cccc1"}, {"compound_id": 3241348, "pref_name": "M-BROMOBENZOIC ACID", "inchikey": "VOIZNVUXCQLQHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)", "smiles": "OC(=O)c1cc(Br)ccc1"}, {"compound_id": 3209757, "pref_name": "STANNANE,IODOTRIPHENYL-", "inchikey": "KJSACGHPPNXZFT-UHFFFAOYSA-M", "inchi": "InChI=1S/3C6H5.HI.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1", "smiles": "[I]|[Sn](c1ccccc1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3202287, "pref_name": "(2',7'-DIBROMO-3',6'-DIHYDROXY-3-OXOSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-4'-YL)HYDROXYMERCURY", "inchikey": "GWQCGQYPYHOMSJ-UHFFFAOYSA-M", "inchi": "InChI=1/C20H9Br2O5.Hg.H2O/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20;;/h1-7,23-24H;;1H2/q;+1;/p-1/rC20H10Br2HgO6/c21-12-5-10-15(7-14(12)24)28-18-11(6-13(22)17(25)16(18)23-27)20(10)9-4-2-1-3-8(9)19(26)29-20/h1-7,24-25,27H", "smiles": "O[Hg]c1c(O)c(Br)cc2c1Oc3cc(O)c(Br)cc3C24OC(=O)c5ccccc45"}, {"compound_id": 3240695, "pref_name": "5-AMINONICOTINIC ACID", "inchikey": "BYIORJAACCWFPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N2O2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,7H2,(H,9,10)", "smiles": "C1=C(C=NC=C1N)C(=O)O"}, {"compound_id": 3454887, "pref_name": "ETHYL 3-(2,5-DICHLOROPHENYLCARBAMOYL)-5,6-DIMETHYLPYRAZINE-2-CARBOXYLATE", "inchikey": "QFRIDTBJWUZYAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15Cl2N3O3/c1-4-24-16(23)14-13(19-8(2)9(3)20-14)15(22)21-12-7-10(17)5-6-11(12)18/h5-7H,4H2,1-3H3,(H,21,22)", "smiles": "CCOC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2Cl"}, {"compound_id": 2320425, "pref_name": "ARSENIC", "inchikey": "RBFQJDQYXXHULB-UHFFFAOYSA-N", "inchi": "InChI=1S/AsH3/h1H3", "smiles": "[AsH3]"}, {"compound_id": 3442874, "pref_name": "7-(4-CHLOROBENZYLOXY)-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "JPZJPLOGBCXZSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClNO3/c17-12-3-1-11(2-4-12)10-21-13-5-6-15-14(9-13)16(19)18-7-8-20-15/h1-6,9H,7-8,10H2,(H,18,19)", "smiles": "Clc1ccc(COc2ccc3OCCNC(=O)c3c2)cc1"}, {"compound_id": 3441866, "pref_name": "N-OXIDE PARAHERQUAMIDE", "inchikey": "IFVZXHLMGGKUOX-APYVQCPJSA-N", "inchi": "InChI=1S/C28H35N3O6/c1-23(2)10-12-36-20-17(37-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31(35)11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26+,27+,28-,31?/m0/s1", "smiles": "CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@]14C[N+]2([O-])CC[C@@]3(C)O)C(=O)Nc6c7OC=CC(C)(C)Oc7ccc56"}, {"compound_id": 3208573, "pref_name": "CALYSTEGINE N1", "inchikey": "KBZOEWOSIUJWIO-UOYQFSTFSA-N", "smiles": "C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)N"}, {"compound_id": 3455732, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[2-CHLORO-4-(3,3-DICHLORO-2-PROPENYLOXY)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "AAUUMTBIKFFHQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22Cl3IN2O4/c1-22(2,12-31-3)28-21(30)19-14(5-4-6-16(19)26)20(29)27-17-8-7-13(11-15(17)23)32-10-9-18(24)25/h4-9,11H,10,12H2,1-3H3,(H,27,29)(H,28,30)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2Cl"}, {"compound_id": 3436088, "pref_name": "(R)-ETHYL 5-AMINO-4-(2-METHOXYPYRIDIN-3-YL)-2-METHYL-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE", "inchikey": "OUAVXZYSLKLYHJ-KRWDZBQOSA-N", "inchi": "InChI=1S/C22H25N3O4/c1-4-28-22(26)16-12(2)29-21-18(17(16)14-9-7-11-24-20(14)27-3)19(23)13-8-5-6-10-15(13)25-21/h7,9,11,17H,4-6,8,10H2,1-3H3,(H2,23,25)/t17-/m0/s1", "smiles": "CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4cccnc4OC"}, {"compound_id": 3217886, "pref_name": "PENTANE, 3-CHLORO-", "inchikey": "CXQSCYIVCSCSES-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11Cl/c1-3-5(6)4-2/h5H,3-4H2,1-2H3", "smiles": "CCC(Cl)CC"}, {"compound_id": 3247987, "pref_name": "1H,8H-PERFLUOROOCTANE", "inchikey": "JCRVQXKRULILSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H2F16/c9-1(10)3(13,14)5(17,18)7(21,22)8(23,24)6(19,20)4(15,16)2(11)12/h1-2H", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 2321737, "pref_name": "IOFLUPANE", "inchikey": "HXWLAJVUJSVENX-HZMVEIRTSA-N", "inchi": "InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1", "smiles": "COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF"}, {"compound_id": 2125898, "pref_name": "AZILSARTAN MEDOXOMIL", "inchikey": "QJFSABGVXDWMIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)", "smiles": "CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1"}, {"compound_id": 3224359, "pref_name": "ETHYL (2R)-2-(4-HYDROXYPHENOXY)PROPANOATE", "inchikey": "ILYSHPJWNMPBPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O4/c1-3-14-11(13)8(2)15-10-6-4-9(12)5-7-10/h4-8,12H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)Oc1ccc(O)cc1"}, {"compound_id": 3442186, "pref_name": "2-(3-BROMOBENZYL)-8-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-4-METHYLPHTHALAZIN-1(2H)-ONE", "inchikey": "KWSJYJJSROAOLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19BrN4O4/c1-13-16-8-5-9-17(31-22-24-18(29-2)11-19(25-22)30-3)20(16)21(28)27(26-13)12-14-6-4-7-15(23)10-14/h4-11H,12H2,1-3H3", "smiles": "COc1cc(OC)nc(Oc2cccc3C(=NN(Cc4cccc(Br)c4)C(=O)c23)C)n1"}, {"compound_id": 3241380, "pref_name": "1-NAPHTHALENEETHANOL, DECAHYDRO-2-HYDROXY-2,5,5,8A-TETRAMETHYL-", "inchikey": "AIALTZSQORJYNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3", "smiles": "CC1(C)CCCC2(C)C1CCC(C)(O)C2CCO"}, {"compound_id": 3239639, "pref_name": "SATRATOXIN H", "inchikey": "MUACSCLQRGEGOE-PQGPUMQGSA-N", "inchi": "InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4-,9-5+,19-13+/t18-,20+,21+,22+,25+,26+,27+,28+,29+/m0/s1", "smiles": "CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C/4CCO[C@]([C@@H]4O)(/C=C/C=CC(=O)O[C@H]5[C@]3([C@@]6(CO6)[C@@H](C5)O2)C)[C@H](C)O"}, {"compound_id": 3223493, "pref_name": "ACRYLAMIDE", "inchikey": "HRPVXLWXLXDGHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)", "smiles": "NC(=O)C=C"}, {"compound_id": 2318647, "pref_name": "VELNEPERIT", "inchikey": "WGEWUYACXPEFPO-AULYBMBSSA-N", "inchi": "InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)/t11-,13-", "smiles": "CC(C)(C)S(=O)(=O)N[C@H]1CC[C@H](C(=O)Nc2ccc(C(F)(F)F)cn2)CC1"}, {"compound_id": 3246933, "pref_name": "ACETAMIDE, N-[3-[ETHYL(PHENYLMETHYL)AMINO]PHENYL]-", "inchikey": "WHILCEOUZRONTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2O/c1-3-19(13-15-8-5-4-6-9-15)17-11-7-10-16(12-17)18-14(2)20/h4-12H,3,13H2,1-2H3,(H,18,20)", "smiles": "CCN(Cc1ccccc1)c1cc(NC(=O)C)ccc1"}, {"compound_id": 2318812, "pref_name": "OXYBENZONE", "inchikey": "DXGLGDHPHMLXJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3", "smiles": "COc1ccc(C(=O)c2ccccc2)c(O)c1"}, {"compound_id": 3439689, "pref_name": "(2S,3R,4S,5R,6R)-2-((1S,4AS,6S,7R,7AS)-6-ACETOXY-4-(METHOXYCARBONYL)-7-METHYL-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-1-YLOXY)-6-((3-NITROBENZOYLOXY)METHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIYL TRIACETATE", "inchikey": "JJIISGOEUHFNHG-MSRRCFDKSA-N", "inchi": "InChI=1S/C32H37NO17/c1-14-23(45-15(2)34)11-21-22(30(39)42-6)12-44-31(25(14)21)50-32-28(48-18(5)37)27(47-17(4)36)26(46-16(3)35)24(49-32)13-43-29(38)19-8-7-9-20(10-19)33(40)41/h7-10,12,14,21,23-28,31-32H,11,13H2,1-6H3/t14-,21+,23-,24+,25+,26+,27-,28+,31-,32-/m0/s1", "smiles": "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)c3cccc(c3)[N+](=O)[O-])[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]4[C@@H](C)[C@H](C[C@H]14)OC(=O)C"}, {"compound_id": 3214283, "pref_name": "1-(2-(4-METHOXYPHENYL)ETHYL)PIPERIDIN-4-AMINE", "inchikey": "HTGMIBQQTLUEKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O/c1-17-14-4-2-12(3-5-14)6-9-16-10-7-13(15)8-11-16/h2-5,13H,6-11,15H2,1H3", "smiles": "COc1ccc(CCN2CCC(N)CC2)cc1"}, {"compound_id": 3200502, "pref_name": "32-HYDROXY-3,6,9,12,15,18,21,24,27,30-DECAOXADOTRIACONTYL PALMITATE", "inchikey": "UBRGBAFXMMRLNA-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCCCC"}, {"compound_id": 3449488, "pref_name": "(S)-1-(2-CHLOROPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "MOQXMCPULBKRLX-NSHDSACASA-N", "inchi": "InChI=1S/C15H15ClN2O/c1-11(12-7-3-2-4-8-12)17-15(19)18-14-10-6-5-9-13(14)16/h2-11H,1H3,(H2,17,18,19)/t11-/m0/s1", "smiles": "C[C@H](NC(=O)Nc1ccccc1Cl)c2ccccc2"}, {"compound_id": 3437685, "pref_name": "6-[(1H-BENZO[D]IMIDAZOL-2-YLTHIO)METHYL]-N2-PHENYL-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "NKKDWKVGEXQCBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N7S/c18-15-22-14(23-16(24-15)19-11-6-2-1-3-7-11)10-25-17-20-12-8-4-5-9-13(12)21-17/h1-9H,10H2,(H,20,21)(H3,18,19,22,23,24)", "smiles": "Nc1nc(CSc2nc3ccccc3[nH]2)nc(Nc4ccccc4)n1"}, {"compound_id": 3460571, "pref_name": "N-(6-CHLOROBENZO[D]THIAZOL-2-YL)-5-PHENOXY-1,3,4-OXADIAZOL-2-AMINE", "inchikey": "VKLAYKIWMWVEEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9ClN4O2S/c16-9-6-7-11-12(8-9)23-14(17-11)18-13-19-20-15(22-13)21-10-4-2-1-3-5-10/h1-8H,(H,17,18,19)", "smiles": "Clc1ccc2nc(Nc3oc(Oc4ccccc4)nn3)sc2c1"}, {"compound_id": 3206846, "pref_name": "CAPURIDE", "inchikey": "HLSLSXBFTXUKCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)", "smiles": "CCC(C)C(CC)C(=O)NC(N)=O"}, {"compound_id": 2126086, "pref_name": "BROTIZOLAM", "inchikey": "UMSGKTJDUHERQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3", "smiles": "Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2"}, {"compound_id": 3443755, "pref_name": "(-)-(R)-2-(2,3-DICHLOROPHENOXY)-N-METHYL-1-PHENYLETHANAMINE OXALATE", "inchikey": "YDHTUUUEZQVHJR-ZOWNYOTGSA-N", "inchi": "InChI=1S/C15H15Cl2NO.C2H2O4/c1-18-13(11-6-3-2-4-7-11)10-19-14-9-5-8-12(16)15(14)17;3-1(4)2(5)6/h2-9,13,18H,10H2,1H3;(H,3,4)(H,5,6)/t13-;/m0./s1", "smiles": "CN[C@@H](COc1cccc(Cl)c1Cl)c2ccccc2.OC(=O)C(=O)O"}, {"compound_id": 3231878, "pref_name": "3-CYCLOHEXENE-1-PROPANOL, 4-METHYL-.GAMMA.-METHYLENE-", "inchikey": "KGQKYMFFMFUSOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,11-12H,2,4-8H2,1H3", "smiles": "CC1=CCC(CC1)C(=C)CCO"}, {"compound_id": 3211645, "pref_name": "SILVER DIHYDROGEN CITRATE", "inchikey": "QZRSVBDWRWTHMT-UHFFFAOYSA-M", "inchi": "InChI=1S/C6H8O7.Ag/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+1/p-1", "smiles": "C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O.[Ag+]"}, {"compound_id": 3247256, "pref_name": "2-AMINOHYDROQUINONE HYDROBROMIDE", "inchikey": "XZIOUMGSBKWPFC-UHFFFAOYSA-N", "inchi": "InChI=1/C6H7NO2.BrH/c7-5-3-4(8)1-2-6(5)9;/h1-3,8-9H,7H2;1H", "smiles": "Br.OC1=CC=C(O)C(N)=C1"}, {"compound_id": 3247213, "pref_name": "1-OCTANOL, 8-BROMO-", "inchikey": "GMXIEASXPUEOTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17BrO/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2", "smiles": "OCCCCCCCCBr"}, {"compound_id": 3214619, "pref_name": "1-PROPANESULFONIC ACID, 2-HYDROXY-3-[(2-HYDROXYETHYL)[2-[(1-OXO-9-OCTADECEN-1-YL)AMINO]ETHYL]AMINO]-, SODIUM SALT (1:1)", "inchikey": "HPHSQXYITTYVEY-UHFFFAOYSA-M", "inchi": "InChI=1/C25H50N2O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)26-18-19-27(20-21-28)22-24(29)23-34(31,32)33;/h9-10,24,28-29H,2-8,11-23H2,1H3,(H,26,30)(H,31,32,33);/q;+1/p-1", "smiles": "[Na+].[O-]S(=O)(=O)CC(O)CN(CCNC(=O)CCCCCCCC=CCCCCCCCC)CCO"}, {"compound_id": 3239149, "pref_name": "AEROBACTIN", "inchikey": "KDHHWXGBNUCREU-HOTGVXAUSA-N", "inchi": "InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1", "smiles": "CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O"}, {"compound_id": 3427760, "pref_name": "(Z)-2-(4'-NITROPHENYL)-1-(3,4,5-TRIMETHOXYPHENYL)ETHENE ", "inchikey": "UDXWNMYENXAKPA-PLNGDYQASA-N", "inchi": "InChI=1S/C17H17NO5/c1-21-15-10-13(11-16(22-2)17(15)23-3)5-4-12-6-8-14(9-7-12)18(19)20/h4-11H,1-3H3/b5-4-", "smiles": "COc1cc(\\C=C/c2ccc(cc2)[N+](=O)[O-])cc(OC)c1OC"}, {"compound_id": 3235176, "pref_name": "DIETHYL DIALLYLMALONATE", "inchikey": "LYUUVYQGUMRKOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3", "smiles": "CCOC(=O)C(CC=C)(CC=C)C(=O)OCC"}, {"compound_id": 3451413, "pref_name": "2-(2-FLUOROBIPHENYL-4-YL)-N'-[(3-BENZYL-4-OXO-1,3-THIAZOLIDINE-2-YLIDENE]PROPANEHYDRAZIDE", "inchikey": "YMTBSUVUTZTPNO-FVDSYPCUSA-N", "inchi": "InChI=1S/C25H22FN3O2S/c1-17(20-12-13-21(22(26)14-20)19-10-6-3-7-11-19)24(31)27-28-25-29(23(30)16-32-25)15-18-8-4-2-5-9-18/h2-14,17H,15-16H2,1H3,(H,27,31)/b28-25-", "smiles": "CC(C(=O)N\\N=C\\1/SCC(=O)N1Cc2ccccc2)c3ccc(c(F)c3)c4ccccc4"}, {"compound_id": 3223932, "pref_name": "2,3-DIHYDROXYPROPANESULPHONIC ACID", "inchikey": "YPFUJZAAZJXMIP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)", "smiles": "O=S(=O)(O)CC(O)CO"}, {"compound_id": 3441416, "pref_name": "1-METHOXY-2-PROPOXYBENZENE", "inchikey": "FPANKWJAKOGTMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-3-8-12-10-7-5-4-6-9(10)11-2/h4-7H,3,8H2,1-2H3", "smiles": "CCCOc1ccccc1OC"}, {"compound_id": 3434250, "pref_name": "2-(4-CHLOROBENZYL)-5-(ETHYLSULFONYL)-1,3,4-OXADIAZOLE", "inchikey": "LHWHULBAKLLOMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClN2O3S/c1-2-18(15,16)11-14-13-10(17-11)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3", "smiles": "CCS(=O)(=O)c1oc(Cc2ccc(Cl)cc2)nn1"}, {"compound_id": 3253634, "pref_name": "DIETHYL (3-CHLORO-4-NITROPHENYL)METHYLMALONATE", "inchikey": "GWCWXTTXHCXPCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16ClNO6/c1-3-21-13(17)10(14(18)22-4-2)7-9-5-6-12(16(19)20)11(15)8-9/h5-6,8,10H,3-4,7H2,1-2H3", "smiles": "CCOC(=O)C(Cc1cc(Cl)c(cc1)[N+](=O)[O-])C(=O)OCC"}, {"compound_id": 3432948, "pref_name": "SID26660703 ", "inchikey": "VNZLZGOHHCLHTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N4O3S/c1-14(2)5-11-23-20(26)18-17(13-29-16-7-9-22-10-8-16)25-28-19(18)21(27)24-12-6-15(3)4/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,23,26)(H,24,27)", "smiles": "CC(C)CCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCC(C)C"}, {"compound_id": 3437960, "pref_name": "1-(4-AMINOPHENYL)-3-(3-METHYL-1,5-DIPHENYL-1H-PYRAZOL-4-YL)PROP-2-EN-1-ONE", "inchikey": "XXYXKZUDKBUATA-WUKNDPDISA-N", "inchi": "InChI=1S/C25H21N3O/c1-18-23(16-17-24(29)19-12-14-21(26)15-13-19)25(20-8-4-2-5-9-20)28(27-18)22-10-6-3-7-11-22/h2-17H,26H2,1H3/b17-16+", "smiles": "Cc1nn(c2ccccc2)c(c1\\C=C\\C(=O)c3ccc(N)cc3)c4ccccc4"}, {"compound_id": 3442831, "pref_name": "2-PHENYL-3-(6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL)-1,2,3,4-TETRAHYDROQUINOXALINE", "inchikey": "DTUNVWDNQHDVNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N4O/c23-16-11-10-15(21-22-16)18-17(12-6-2-1-3-7-12)19-13-8-4-5-9-14(13)20-18/h1-11,17-20H,(H,22,23)", "smiles": "O=C1NN=C(C=C1)C2Nc3ccccc3NC2c4ccccc4"}, {"compound_id": 3428165, "pref_name": "8-MERCAPTO-OCTANOIC ACID PHENYLAMIDE", "inchikey": "VTVJPXWTXILBGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NOS/c16-14(11-7-2-1-3-8-12-17)15-13-9-5-4-6-10-13/h4-6,9-10,17H,1-3,7-8,11-12H2,(H,15,16)", "smiles": "SCCCCCCCC(=O)Nc1ccccc1"}, {"compound_id": 3451670, "pref_name": "SPIRO[CYLOHEXYL-2,4'-(2,3-DIHYDRO-7-HYDROXY-4H-1-BENZOPYRAN-4-ONE)]", "inchikey": "PNAWIVQCNNWUBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O3/c15-10-4-5-11-12(16)9-14(17-13(11)8-10)6-2-1-3-7-14/h4-5,8,15H,1-3,6-7,9H2", "smiles": "Oc1ccc2C(=O)CC3(CCCCC3)Oc2c1"}, {"compound_id": 3201431, "pref_name": "RO 22-3581", "inchikey": "GAIQQJIMVVUTQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3", "smiles": "CC(=O)C1=CC=C(C=C1)N2C=CN=C2"}, {"compound_id": 3210954, "pref_name": "6-(DIMETHOXYMETHYL)OCTAHYDRO-1,1-DIMETHYLNAPHTHALENE", "inchikey": "DPNHGAXOCCCPGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O2/c1-15(2)9-5-6-11-10-12(7-8-13(11)15)14(16-3)17-4/h12,14H,5-10H2,1-4H3", "smiles": "COC(OC)C1CCC2=C(CCCC2(C)C)C1"}, {"compound_id": 3193497, "pref_name": "4,4'-(3,4-HEXANEDIYL)DIPHENOL", "inchikey": "PBBGSZCBWVPOOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3", "smiles": "CCC(C(CC)c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3448928, "pref_name": "2-ALLYL-1-ETHOXY-3-PROPOXYBENZENE", "inchikey": "RGUNQBKOKMYJOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-8-12-13(15-6-3)9-7-10-14(12)16-11-5-2/h4,7,9-10H,1,5-6,8,11H2,2-3H3", "smiles": "CCCOc1cccc(OCC)c1CC=C"}, {"compound_id": 3209447, "pref_name": "POTASSIUM D-ARABINONATE", "inchikey": "HSMKJRYJAZFMNP-PSRPMNHMSA-M", "inchi": "InChI=1/C5H10O6.K/c6-1-2(7)3(8)4(9)5(10)11;/h2-4,6-9H,1H2,(H,10,11);/q;+1/p-1", "smiles": "[K+].OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]"}, {"compound_id": 3458896, "pref_name": "N-((1,3-DIPHENYL-1H-PYRAZOL-4-YL)(2-HYDROXYNAPHTHALEN-1-YL)METHYL)BENZAMIDE", "inchikey": "MFAYLJUTQVQVFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H25N3O2/c37-29-21-20-23-12-10-11-19-27(23)30(29)32(34-33(38)25-15-6-2-7-16-25)28-22-36(26-17-8-3-9-18-26)35-31(28)24-13-4-1-5-14-24/h1-22,32,37H,(H,34,38)", "smiles": "Oc1ccc2ccccc2c1C(NC(=O)c3ccccc3)c4cn(nc4c5ccccc5)c6ccccc6"}, {"compound_id": 3455659, "pref_name": "5-(2,6-DIFLUOROPHENYL)-2-(4-(TRIFLUOROMETHYL)PHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "YPQQYJZAPGQLPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7F5N2OS/c16-10-2-1-3-11(17)12(10)13-21-14(23)22(24-13)9-6-4-8(5-7-9)15(18,19)20/h1-7H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3452639, "pref_name": "1-(3-(DIMETHYLAMINO)PROPYL)-3-(DIPHENYLMETHYLENE)-5-FLUOROINDOLIN-2-ONE HYDROCHLORIDE", "inchikey": "NQLKAPVKMACMHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25FN2O.ClH/c1-28(2)16-9-17-29-23-15-14-21(27)18-22(23)25(26(29)30)24(19-10-5-3-6-11-19)20-12-7-4-8-13-20;/h3-8,10-15,18H,9,16-17H2,1-2H3;1H", "smiles": "Cl.CN(C)CCCN1C(=O)C(=C(c2ccccc2)c3ccccc3)c4cc(F)ccc14"}, {"compound_id": 3224097, "pref_name": "5-AMINO-1,1-DIMETHYLHEXYL ACETATE", "inchikey": "DYNMECVGAALBLK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H21NO2/c1-8(11)6-5-7-10(3,4)13-9(2)12/h8H,5-7,11H2,1-4H3", "smiles": "O=C(OC(C)(C)CCCC(N)C)C"}, {"compound_id": 3196753, "pref_name": "ETHYL 3-(DIMETHYLAMINO)BUTYRATE", "inchikey": "JKSXUJFHXQYFMR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NO2/c1-5-11-8(10)6-7(2)9(3)4/h7H,5-6H2,1-4H3", "smiles": "O=C(OCC)CC(N(C)C)C"}, {"compound_id": 3226293, "pref_name": "4-HYDROXYCLOBAZAM", "inchikey": "NKSXJAYACJZMBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2O3/c1-18-13-7-2-10(17)8-14(13)19(16(22)9-15(18)21)11-3-5-12(20)6-4-11/h2-8,20H,9H2,1H3", "smiles": "CN1c2ccc(cc2N(c2ccc(cc2)O)C(=O)CC1=O)Cl"}, {"compound_id": 3258055, "pref_name": "1-BUTYLPENTYL ACETATE", "inchikey": "RBRMZGYRWVMQAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-4-6-8-11(9-7-5-2)13-10(3)12/h11H,4-9H2,1-3H3", "smiles": "CCCCC(CCCC)OC(=O)C"}, {"compound_id": 3194320, "pref_name": "BROFOXINE", "inchikey": "JRXGULDSFFLUAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10BrNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)", "smiles": "CC1(C)OC(=O)Nc2c1cc(Br)cc2"}, {"compound_id": 3203480, "pref_name": "PROTOPINE", "inchikey": "GPTFURBXHJWNHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3", "smiles": "CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3"}, {"compound_id": 3203202, "pref_name": "1-PROPANOL, 3-(DIMETHYLAMINO)-", "inchikey": "PYSGFFTXMUWEOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3", "smiles": "CN(C)CCCO"}, {"compound_id": 3429386, "pref_name": "2-(2,6-DICHLOROPHENYL)-4-PHENYL-4,5-DIHYDROOXAZOLE", "inchikey": "BNVYNPWJKASBOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11Cl2NO/c16-11-7-4-8-12(17)14(11)15-18-13(9-19-15)10-5-2-1-3-6-10/h1-8,13H,9H2", "smiles": "Clc1cccc(Cl)c1C2=NC(CO2)c3ccccc3"}, {"compound_id": 3243383, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL", "inchikey": "CUDPPTPIUWYGFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3", "smiles": "CCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3221426, "pref_name": "2,3,5-TRICHLORO-4-(PROPYLSULFONYL)PYRIDINE", "inchikey": "HKOMCMOYGRBTIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8Cl3NO2S/c1-2-3-15(13,14)7-5(9)4-12-8(11)6(7)10/h4H,2-3H2,1H3", "smiles": "CCCS(=O)(=O)c1c(Cl)c(Cl)ncc1Cl"}, {"compound_id": 3228095, "pref_name": "6-METHOXY-3-METHYL-2-[3-METHYL-3-(4-NITROPHENYL)TRIAZEN-1-YL]BENZOTHIAZOLIUM CHLORIDE", "inchikey": "ULJTXYUETZXPSS-UHFFFAOYSA-M", "inchi": "InChI=1/C16H16N5O3S.ClH/c1-19-14-9-8-13(24-3)10-15(14)25-16(19)17-18-20(2)11-4-6-12(7-5-11)21(22)23;/h4-10H,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].O=[N+]([O-])C1=CC=C(C=C1)N(N=NC=2SC=3C=C(OC)C=CC3[N+]2C)C"}, {"compound_id": 3202600, "pref_name": "2-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)BENZENE-1,4-DISULPHONIC ACID", "inchikey": "ZGXJVLAIEZQGHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O7S2/c1-6-4-10(13)12(11-6)8-5-7(20(14,15)16)2-3-9(8)21(17,18)19/h2-3,5H,4H2,1H3,(H,14,15,16)(H,17,18,19)", "smiles": "CC1=NN(C(=O)C1)c1c(ccc(c1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3446124, "pref_name": "5-[(4-CARBOXY-PHENYL-HYDRAZONO)-PHENYL-METHYL]-4-HYDROXY-2-(4-CARBOXY-PHENYL)-6-PHENYL-2H-PYRIDAZIN-3-ONE", "inchikey": "RCLLJWIXWIOBDG-MHTZHOPKSA-N", "inchi": "InChI=1S/C31H22N4O6/c36-28-25(26(19-7-3-1-4-8-19)33-32-23-15-11-21(12-16-23)30(38)39)27(20-9-5-2-6-10-20)34-35(29(28)37)24-17-13-22(14-18-24)31(40)41/h1-18,32,36H,(H,38,39)(H,40,41)/b33-26+", "smiles": "OC(=O)c1ccc(N\\N=C(\\C2=C(O)C(=O)N(N=C2c3ccccc3)c4ccc(cc4)C(=O)O)/c5ccccc5)cc1"}, {"compound_id": 3239704, "pref_name": "ETHYL P-METHOXYCINNAMATE", "inchikey": "DHNGCHLFKUPGPX-RMKNXTFCSA-N", "inchi": "InChI=1/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3", "smiles": "O=C(OCC)C=CC1=CC=C(OC)C=C1"}, {"compound_id": 2320098, "pref_name": "NEFOPAM HYDROCHLORIDE", "inchikey": "CNNVSINJDJNHQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H", "smiles": "CN1CCOC(c2ccccc2)c2ccccc2C1.Cl"}, {"compound_id": 3258356, "pref_name": "DIBENZYL PHOSPHATE", "inchikey": "HDFFVHSMHLDSLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16)", "smiles": "OP(=O)(OCc1ccccc1)OCc1ccccc1"}, {"compound_id": 3442436, "pref_name": "L-LYSINE-PHENOXYACETIC ACID", "inchikey": "JUOOMFDZARQNIN-LBPRGKRZSA-N", "inchi": "InChI=1S/C14H20N2O4/c15-12(14(18)19)8-4-5-9-16-13(17)10-20-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,17)(H,18,19)/t12-/m0/s1", "smiles": "N[C@@H](CCCCNC(=O)COc1ccccc1)C(=O)O"}, {"compound_id": 3454490, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((4-METHYL-6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO[C]CHROMEN-3-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "BDJXVWZFIMJIKO-PXLXIMEGSA-N", "inchi": "InChI=1S/C26H26O6/c1-16-23(13-12-20-19-10-6-7-11-21(19)26(28)32-24(16)20)31-14-17-8-4-5-9-18(17)22(15-29-2)25(27)30-3/h4-5,8-9,12-13,15H,6-7,10-11,14H2,1-3H3/b22-15+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc3C4=C(CCCC4)C(=O)Oc3c2C"}, {"compound_id": 3208710, "pref_name": "CEFEMPIDONE", "inchikey": "CUCFRCCRYQDMNM-PXIRVSTKSA-N", "inchi": "InChI=1S/C22H21N7O6S2/c23-22-25-8-13(37-22)14(27-35-12-4-5-24-17(12)30)18(31)26-15-19(32)29-16(21(33)34)11(10-36-20(15)29)9-28-6-2-1-3-7-28/h1-3,6-8,12,15,20H,4-5,9-10H2,(H4-,23,24,25,26,27,30,31,33,34)/t12?,15-,20-/m1/s1", "smiles": "C1CNC(=O)C1O/N=C(/C2=CN=C(S2)N)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C[N+]5=CC=CC=C5)C(=O)[O-]"}, {"compound_id": 3445949, "pref_name": "3-(3-CHLOROPHENYL)-2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)PROPANOIC ACID", "inchikey": "LTRYLUWOOZHGTA-WGLDCMSFSA-N", "inchi": "InChI=1S/C40H58ClNO4/c1-35(2)17-19-40(24-33(44)42-29(34(45)46)22-25-9-8-10-26(41)21-25)20-18-38(6)27(28(40)23-35)11-12-31-37(5)15-14-32(43)36(3,4)30(37)13-16-39(31,38)7/h8-11,21,28-32,43H,12-20,22-24H2,1-7H3,(H,42,44)(H,45,46)/t28-,29?,30-,31+,32-,37-,38+,39+,40+/m0/s1", "smiles": "CC1(C)CC[C@]2(CC(=O)NC(Cc3cccc(Cl)c3)C(=O)O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]2C1"}, {"compound_id": 3252913, "pref_name": "ETHYL CYCLOHEPTANECARBOXYLATE", "inchikey": "ADVNPUHITOJNRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-12-10(11)9-7-5-3-4-6-8-9/h9H,2-8H2,1H3", "smiles": "CCOC(=O)C1CCCCCC1"}, {"compound_id": 3436050, "pref_name": "9,9'-(1,3-PHENYLENE)BIS(2,2,7,7-TETRAMETHYL-3,4,5,6,7,9-HEXAHYDRO-1H-XANTHENE-1,8(2H)-DIONE)", "inchikey": "QTHUEIJRQIDKGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H46O6/c1-37(2)16-12-23-29(33(37)41)27(30-24(45-23)13-17-38(3,4)34(30)42)21-10-9-11-22(20-21)28-31-25(14-18-39(5,6)35(31)43)46-26-15-19-40(7,8)36(44)32(26)28/h9-11,20,27-28H,12-19H2,1-8H3", "smiles": "CC1(C)CCC2=C(C(C3=C(CCC(C)(C)C3=O)O2)c4cccc(c4)C5C6=C(CCC(C)(C)C6=O)OC7=C5C(=O)C(C)(C)CC7)C1=O"}, {"compound_id": 2132155, "pref_name": "PYRONARIDINE", "inchikey": "DJUFPMUQJKWIJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)", "smiles": "COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1"}, {"compound_id": 3216788, "pref_name": "1,3-DIHYDRO-4-METHYL-2H-1,5-BENZODIAZEPIN-2-ONE", "inchikey": "AFHSLLLKMSITIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5H,6H2,1H3,(H,12,13)", "smiles": "CC1=Nc2c(NC(=O)C1)cccc2"}, {"compound_id": 3456907, "pref_name": "(E)-(1-METHYL-1H-IMIDAZOL-2-YL)(2-(P-TOLYLOXYMETHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "IOVQLVFJKANBHX-ZBJSNUHESA-N", "inchi": "InChI=1S/C20H21N3O2/c1-15-8-10-17(11-9-15)25-14-16-6-4-5-7-18(16)19(22-24-3)20-21-12-13-23(20)2/h4-13H,14H2,1-3H3/b22-19+", "smiles": "CO\\N=C(/c1ccccc1COc2ccc(C)cc2)\\c3nccn3C"}, {"compound_id": 3438584, "pref_name": "1-(3-(3,4-DIHYDROISOQUINOLIN-2(1H)-YL)PROPYL)-3',4'-DIHYDRO-2'H-SPIRO[IMIDAZOLIDINE-4,1'-NAPHTHALENE]-2,5-DIONE", "inchikey": "GGQWIHGMJUWMCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27N3O2/c28-22-24(13-5-10-19-8-3-4-11-21(19)24)25-23(29)27(22)15-6-14-26-16-12-18-7-1-2-9-20(18)17-26/h1-4,7-9,11H,5-6,10,12-17H2,(H,25,29)", "smiles": "O=C1NC2(CCCc3ccccc23)C(=O)N1CCCN4CCc5ccccc5C4"}, {"compound_id": 3434197, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(ETHYLSULFINYL)-5-(2,2,2-TRICHLORO-1-(2-FLUOROETHOXY)ETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "FMKQQCJAXZBZAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13Cl5F4N4O2S/c1-2-33(31)13-11(7-27)29-30(14(13)28-15(16(20,21)22)32-4-3-23)12-9(18)5-8(6-10(12)19)17(24,25)26/h5-6,15,28H,2-4H2,1H3", "smiles": "CC[S+]([O-])c1c(nn(c1NC(OCCF)C(Cl)(Cl)Cl)c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N"}, {"compound_id": 3239126, "pref_name": "N-(2-(METHYLAMINO)ETHYL)-5-ISOQUINOLINESULFONAMIDE", "inchikey": "PJWUXKNZVMEPPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3", "smiles": "CNCCNS(=O)(=O)c1c2ccncc2ccc1"}, {"compound_id": 2123346, "pref_name": "CEFAMANDOLE NAFATE", "inchikey": "RRJHESVQVSRQEX-SUYBPPKGSA-N", "inchi": "InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1", "smiles": "Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1"}, {"compound_id": 3442039, "pref_name": "3-(HYDROXY(4-ISOPROPOXY-2-METHOXYPHENYL)METHYLENE)-1-ISOPROPYL-5-METHYLPYRROLIDINE-2,4-DIONE", "inchikey": "NBYQCUQWDFLLGU-VLGSPTGOSA-N", "inchi": "InChI=1S/C19H25NO5/c1-10(2)20-12(5)17(21)16(19(20)23)18(22)14-8-7-13(25-11(3)4)9-15(14)24-6/h7-12,22H,1-6H3/b18-16-", "smiles": "COc1cc(OC(C)C)ccc1\\C(=C\\2/C(=O)C(C)N(C(C)C)C2=O)\\O"}, {"compound_id": 3260735, "pref_name": "1-(2-METHOXYPHENYL)BUTAN-2-ONE", "inchikey": "XGXSLZMKKZHYTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-3-10(12)8-9-6-4-5-7-11(9)13-2/h4-7H,3,8H2,1-2H3", "smiles": "CCC(=O)Cc1c(OC)cccc1"}, {"compound_id": 3443780, "pref_name": "2,4-DIMETHYL-3-PENTANOL", "inchikey": "BAYAKMPRFGNNFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3", "smiles": "CC(C)C(O)C(C)C"}, {"compound_id": 3437265, "pref_name": "5-CHLORO-3-[3-CHLORO-2-(4-HYDROXYPHENYL)-4-OXOAZETIDIN-1-YLIMINO]INDOLIN-2-ONE", "inchikey": "AAPZLCJHWQNVLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11Cl2N3O3/c18-9-3-6-12-11(7-9)14(16(24)20-12)21-22-15(13(19)17(22)25)8-1-4-10(23)5-2-8/h1-7,13,15,23H,(H,20,21,24)", "smiles": "Oc1ccc(cc1)C2C(Cl)C(=O)N2\\N=C\\3/C(=O)Nc4ccc(Cl)cc34"}, {"compound_id": 3440368, "pref_name": "(2-CHLORO-3-(4,5-DIHYDROISOXAZOL-3-YL)-4-(METHYLSULFONYL)PHENYL)(5-HYDROXY-1,3-DIMETHYL-1H-PYRAZOL-4-YL)METHANONE", "inchikey": "JHRWYMSHFLHBCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClN3O5S/c1-8-12(16(22)20(2)18-8)15(21)9-4-5-11(26(3,23)24)13(14(9)17)10-6-7-25-19-10/h4-5,22H,6-7H2,1-3H3", "smiles": "Cc1nn(C)c(O)c1C(=O)c2ccc(c(C3=NOCC3)c2Cl)S(=O)(=O)C"}, {"compound_id": 3228527, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 14 EO", "inchikey": "XJQNNCVVILSYLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C46H92O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-50-17-19-52-21-23-54-25-27-56-29-31-58-33-35-60-37-39-62-41-42-63-40-38-61-36-34-59-32-30-57-28-26-55-24-22-53-20-18-51-16-14-46(49)64-44-45(48)43-47/h45,47-48H,2-44H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3209245, "pref_name": "2,3-DIHYDRO-5-HYDROXYINDOL-2-ONE", "inchikey": "ZGTUSQAQXWSMDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-3,10H,4H2,(H,9,11)", "smiles": "Oc1cc2c(NC(=O)C2)cc1"}, {"compound_id": 3196242, "pref_name": "4-((HEPTADECAFLUORONONENYL)OXY)BENZENESULPHONYL CHLORIDE", "inchikey": "PPJLYJGIFDYVNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H4ClF17O3S/c16-37(34,35)6-3-1-5(2-4-6)36-8(18)7(17)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h1-4H/b8-7-", "smiles": "FC(OC1=CC=C(C=C1)S(Cl)(=O)=O)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3252342, "pref_name": "4-(METHYLTHIO)BENZOYL CHLORIDE", "inchikey": "MIEJPWILCQAQKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClOS/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3", "smiles": "CSc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3457440, "pref_name": "(E)-5-(1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(2-HYDROXYPHENYL)ALLYLIDENE)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE", "inchikey": "WSIOJYDAYUFSEM-MDZDMXLPSA-N", "inchi": "InChI=1S/C20H14N4O4/c25-15-8-4-1-5-11(15)9-10-12(16-18(26)23-20(28)24-19(16)27)17-21-13-6-2-3-7-14(13)22-17/h1-10,25H,(H,21,22)(H2,23,24,26,27,28)/b10-9+", "smiles": "Oc1ccccc1\\C=C\\C(=C2C(=O)NC(=O)NC2=O)c3nc4ccccc4[nH]3"}, {"compound_id": 3220446, "pref_name": "N-NITROSOPIPERAZINE", "inchikey": "CVTIZMOISGMZRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2", "smiles": "O=NN1CCNCC1"}, {"compound_id": 3194796, "pref_name": "AMINES, C18 SATURATED 4 EO", "inchikey": "XNBZKOAMRXTXHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H55NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23-30-25-26-31-24-22-29-20-18-27/h2-27H2,1H3", "smiles": "NCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3458613, "pref_name": "2-({ETHYL[(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL]AMINO}METHYL)-8-METHYLIMIDAZO[1,2-A]PYRIDIN-1-IUM", "inchikey": "HSZROZSMZBDYHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N5O/c1-3-24(11-15-12-25-10-6-7-14(2)19(25)21-15)13-18-22-17-9-5-4-8-16(17)20(26)23-18/h4-10,12H,3,11,13H2,1-2H3,(H,22,23,26)", "smiles": "CCN(CC1=Nc2ccccc2C(=O)N1)Cc3cn4cccc(C)c4n3"}, {"compound_id": 3431853, "pref_name": "KARAKOLINE", "inchikey": "HKQZUYOVMYOFIT-NHNXFQBOSA-N", "inchi": "InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1", "smiles": "CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@H](C[C@H]23)C14"}, {"compound_id": 3196747, "pref_name": "OXAZOLE, 2,2'-(1,4-PHENYLENE)BIS[5-PHENYL-", "inchikey": "MASVCBBIUQRUKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16N2O2/c1-3-7-17(8-4-1)21-15-25-23(27-21)19-11-13-20(14-12-19)24-26-16-22(28-24)18-9-5-2-6-10-18/h1-16H", "smiles": "o1c(cnc1c1ccc(cc1)c1ncc(o1)c1ccccc1)c1ccccc1"}, {"compound_id": 2128256, "pref_name": "SORBINIL", "inchikey": "LXANPKRCLVQAOG-NSHDSACASA-N", "inchi": "InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1", "smiles": "O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1"}, {"compound_id": 3232548, "pref_name": "BENZENESULFONIC ACID, 2-AMINO-3,5-DICHLORO-4-METHYL-", "inchikey": "BUURMHBKUUZRFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl2NO3S/c1-3-4(8)2-5(14(11,12)13)7(10)6(3)9/h2H,10H2,1H3,(H,11,12,13)", "smiles": "Cc1c(Cl)cc(c(N)c1Cl)S(=O)(=O)O"}, {"compound_id": 3229906, "pref_name": "TRISODIUM 4-HYDROXY-3-[[2-METHOXY-5-METHYL-4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-6-[(3-SULPHONATOPHENYL)AMINO]NAPHTHALENE-2-SULPHONATE", "inchikey": "RZQIESOJYPKMNZ-UHFFFAOYSA-K", "inchi": "InChI=1/C26H25N3O14S4.3Na/c1-15-10-21(22(42-2)14-23(15)44(31,32)9-8-43-47(39,40)41)28-29-25-24(46(36,37)38)11-16-6-7-18(13-20(16)26(25)30)27-17-4-3-5-19(12-17)45(33,34)35;;;/h3-7,10-14,27,30H,8-9H2,1-2H3,(H,33,34,35)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC(OC)=C(N=NC2=C(O)C3=CC(=CC=C3C=C2S(=O)(=O)[O-])NC4=CC=CC(=C4)S(=O)(=O)[O-])C=C1C"}, {"compound_id": 3433190, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(3-FLUOROPHENOXY)ACETATE", "inchikey": "HLAMVPAHUGEXIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16FO6P/c1-9(20(15,16-2)17-3)19-12(14)8-18-11-6-4-5-10(13)7-11/h4-7,9H,8H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1cccc(F)c1"}, {"compound_id": 2123254, "pref_name": "BUPROPION HYDROBROMIDE", "inchikey": "WSTCENNATOVXKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18ClNO.BrH/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10;/h5-9,15H,1-4H3;1H", "smiles": "Br.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1"}, {"compound_id": 3196016, "pref_name": "THIOACETANILIDE", "inchikey": "MWCGLTCRJJFXKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NS/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)", "smiles": "CC(=S)Nc1ccccc1"}, {"compound_id": 3235177, "pref_name": "1,4,10,13-TETRAOXA-7,16-DITHIACYCLOOCTADECANE", "inchikey": "LIQFCELSAWJXJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O4S2/c1-2-14-6-10-18-12-8-16-4-3-15-7-11-17-9-5-13-1/h1-12H2", "smiles": "C1COCCSCCOCCOCCSCCO1"}, {"compound_id": 3253363, "pref_name": "2-BROMO-5-CHLOROBENZOIC ACID", "inchikey": "RBCPJQQJBAQSOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrClO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)", "smiles": "OC(=O)c1cc(Cl)ccc1Br"}, {"compound_id": 3255528, "pref_name": "AZITINE", "inchikey": "UUTPNBAAXAQHKM-YQXKYMSPSA-N", "smiles": "C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)C=NC2"}, {"compound_id": 3445263, "pref_name": "5,6-DIMETHYL-2-(2-OXO-4-PHENYLBUT-3-ENYL)-2,3-DIHYDRO-BENZOIMIDAZOLE-1,3-DICARBOXYLIC ACID DIETHYL ESTER", "inchikey": "NHUFBUFRFXGEFP-OUKQBFOZSA-N", "inchi": "InChI=1S/C25H28N2O5/c1-5-31-24(29)26-21-14-17(3)18(4)15-22(21)27(25(30)32-6-2)23(26)16-20(28)13-12-19-10-8-7-9-11-19/h7-15,23H,5-6,16H2,1-4H3/b13-12+", "smiles": "CCOC(=O)N1C(CC(=O)\\C=C\\c2ccccc2)N(C(=O)OCC)c3cc(C)c(C)cc13"}, {"compound_id": 3201515, "pref_name": "DI-2-PYRIDYLETHANEDIONE", "inchikey": "PIINXYKJQGMIOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8H", "smiles": "O=C(C(=O)c1ncccc1)c1ncccc1"}, {"compound_id": 3197529, "pref_name": "2,8-DIBROMOCHRYSENE", "inchikey": "WTZGPARNWJTIBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10Br2/c19-13-3-7-15-11(9-13)1-5-17-16-8-4-14(20)10-12(16)2-6-18(15)17/h1-10H", "smiles": "Brc1cc2c(cc1)c1c(cc2)c2c(cc1)cc(Br)cc2"}, {"compound_id": 3200369, "pref_name": "OCTADECYLOXIRANE", "inchikey": "BHZBVWCLMYQFQX-UHFFFAOYSA-N", "inchi": "InChI=1/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21-20/h20H,2-19H2,1H3", "smiles": "O1CC1CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3237498, "pref_name": "ZALUZANIN D", "inchikey": "GKMFOEIZCLMZDE-QXKUPLGCSA-N", "inchi": "InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13-,14-,15-,16-/m0/s1", "smiles": "CC(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C"}, {"compound_id": 3200444, "pref_name": "SEC-BUTYLLITHIUM", "inchikey": "VATDYQWILMGLEW-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9.Li/c1-3-4-2;/h3H,4H2,1-2H3;/rC4H9Li/c1-3-4(2)5/h4H,3H2,1-2H3", "smiles": "[Li]C(C)CC"}, {"compound_id": 3227250, "pref_name": "N-(3-AMINOPROPYL)-N-METHYLPROPANE-1,3-DIAMINE", "inchikey": "KMBPCQSCMCEPMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3", "smiles": "CN(CCCN)CCCN"}, {"compound_id": 3236884, "pref_name": "2-(4-FLUOROBENZOYL)BENZOIC ACID", "inchikey": "FJAZVXUPZQSZKI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H9FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)", "smiles": "O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(F)C=C2"}, {"compound_id": 3459844, "pref_name": "CIS-4-(4-(METHYLSULFONYL)PHENYL)-3-PHENOXY-1-(P-TOLYL)AZETIDIN-2-ONE", "inchikey": "BWNYGJPUEOVPHB-YADHBBJMSA-N", "inchi": "InChI=1S/C23H21NO4S/c1-16-8-12-18(13-9-16)24-21(17-10-14-20(15-11-17)29(2,26)27)22(23(24)25)28-19-6-4-3-5-7-19/h3-15,21-22H,1-2H3/t21-,22+/m1/s1", "smiles": "Cc1ccc(cc1)N2[C@@H]([C@H](Oc3ccccc3)C2=O)c4ccc(cc4)S(=O)(=O)C"}, {"compound_id": 3452784, "pref_name": "(R)-S-((S)-1-(DIBENZO[B,D]FURAN-2-YL)PROPAN-2-YL)2-ACETAMIDOPROPANETHIOATE", "inchikey": "DTYWJLNEGCUSTN-QWHCGFSZSA-N", "inchi": "InChI=1S/C20H21NO3S/c1-12(25-20(23)13(2)21-14(3)22)10-15-8-9-19-17(11-15)16-6-4-5-7-18(16)24-19/h4-9,11-13H,10H2,1-3H3,(H,21,22)/t12-,13+/m0/s1", "smiles": "C[C@@H](Cc1ccc2oc3ccccc3c2c1)SC(=O)[C@@H](C)NC(=O)C"}, {"compound_id": 3240256, "pref_name": "MONOCROTALINE N-OXIDE ", "inchikey": "LHVAZUAALQTANZ-ANYXPJNNSA-N", "inchi": "InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-,17?/m0/s1", "smiles": "C[C@H]1C(=O)O[C@@H]2CCN3(=O)CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23"}, {"compound_id": 3456103, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(4-PHENOXYPHENYL)ACETAMIDE", "inchikey": "QLHRWIBZRAYFCB-OBGWFSINSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)12-8-10-14(11-9-12)21-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,17,19)/b18-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccc(Oc2ccccc2)cc1"}, {"compound_id": 3435274, "pref_name": "ETHYL 2-((5-PHENYL-1H-1,2,4-TRIAZOL-3-YL)DISULFANYL)BENZOATE", "inchikey": "NWDJYQNOZSBTLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O2S2/c1-2-22-16(21)13-10-6-7-11-14(13)23-24-17-18-15(19-20-17)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,18,19,20)", "smiles": "CCOC(=O)c1ccccc1SSc2n[nH]c(n2)c3ccccc3"}, {"compound_id": 3431387, "pref_name": "4-ACETAMIDO-5-(BIPHENYL-4-YLCARBOXAMIDO)-2-FLUOROBENZOIC ACID ", "inchikey": "HMZDVIJLKSGJML-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17FN2O4/c1-13(26)24-20-12-18(23)17(22(28)29)11-19(20)25-21(27)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-12H,1H3,(H,24,26)(H,25,27)(H,28,29)", "smiles": "CC(=O)Nc1cc(F)c(cc1NC(=O)c2ccc(cc2)c3ccccc3)C(=O)O"}, {"compound_id": 3210887, "pref_name": "5-(P-NITROPHENYLTHIO)-3-PHENYL-1,3,4-THIADIAZOLE-2(3H)-THIONE", "inchikey": "UOKYWTUDYYLKOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9N3O2S3/c18-17(19)11-6-8-12(9-7-11)21-13-15-16(14(20)22-13)10-4-2-1-3-5-10/h1-9H", "smiles": "[O-][N+](=O)c1ccc(Sc2nn(c(=S)s2)c2ccccc2)cc1"}, {"compound_id": 3242764, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(8-HYDROXY-6-METHOXY-2-OXOCHROMEN-7-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ZHKAJLJMDJPZQR-JGHOESPPSA-N", "inchi": "InChI=1S/C16H16O11/c1-24-6-4-5-2-3-7(17)25-12(5)11(21)13(6)26-16-10(20)8(18)9(19)14(27-16)15(22)23/h2-4,8-10,14,16,18-21H,1H3,(H,22,23)/t8-,9-,10+,14-,16?/m0/s1", "smiles": "COc1cc2ccc(=O)oc2c(c1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3220779, "pref_name": "DISODIUM 4,4'-BIS[4,6-BIS[[2-(2-HYDROXYETHOXY)ETHYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE", "inchikey": "ZXNGJFFPBIUIIL-OWOJBTEDSA-N", "inchi": "InChI=1S/C36H52N12O14S2/c49-11-19-59-15-7-37-31-43-32(38-8-16-60-20-12-50)46-35(45-31)41-27-5-3-25(29(23-27)63(53,54)55)1-2-26-4-6-28(24-30(26)64(56,57)58)42-36-47-33(39-9-17-61-21-13-51)44-34(48-36)40-10-18-62-22-14-52/h1-6,23-24,49-52H,7-22H2,(H,53,54,55)(H,56,57,58)(H3,37,38,41,43,45,46)(H3,39,40,42,44,47,48)/b2-1+", "smiles": "[Na+].[Na+].OCCOCCNc1nc(NCCOCCO)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCOCCO)nc(NCCOCCO)n4)cc3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O)n1"}, {"compound_id": 3246899, "pref_name": "ETHYL 2,3-EPOXY-3-P-TOLYLBUTYRATE", "inchikey": "RJQNJKOCFCXTHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3", "smiles": "O=C(OCC)C1OC1(C2=CC=C(C=C2)C)C"}, {"compound_id": 3448575, "pref_name": "6-METHYL-2-OXO-2H-PYRAN-4-YL 3-(3-FLUOROPHENYL)ACRYLATE", "inchikey": "IAWZNNBDRPEBMY-AATRIKPKSA-N", "inchi": "InChI=1S/C15H11FO4/c1-10-7-13(9-15(18)19-10)20-14(17)6-5-11-3-2-4-12(16)8-11/h2-9H,1H3/b6-5+", "smiles": "CC1=CC(=CC(=O)O1)OC(=O)\\C=C\\c2cccc(F)c2"}, {"compound_id": 3207644, "pref_name": "(Z)-3-HEXENYL CROTONATE", "inchikey": "KITGYVIOYOCIIE-QNMAEOQASA-N", "inchi": "InChI=1/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3", "smiles": "O=C(OCCC=CCC)C=CC"}, {"compound_id": 3440699, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-5-(5-P-TOLYLTHIOPHEN-2-YL)-1H-1,2,4-TRIAZOLE", "inchikey": "BHVRSZAMOAVLTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15ClFN3S/c1-12-6-8-13(9-7-12)16-10-11-17(26-16)20-23-19(24-25(20)2)18-14(21)4-3-5-15(18)22/h3-11H,1-2H3", "smiles": "Cc1ccc(cc1)c2ccc(s2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3199327, "pref_name": "DISULFIDE, BIS(2,4-DIMETHYLPHENYL)", "inchikey": "RPYHJOQRKNEXCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-5-7-15(13(3)9-11)17-18-16-8-6-12(2)10-14(16)4/h5-10H,1-4H3", "smiles": "Cc1cc(C)c(SSc2c(C)cc(C)cc2)cc1"}, {"compound_id": 3227750, "pref_name": "DIGOXIGENIN BISDIGITOXOSIDE", "inchikey": "NTSBMKIZRSBFTA-AIDOXSFESA-N", "inchi": "InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1", "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H]([C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)O)C1)O)O"}, {"compound_id": 3218095, "pref_name": "PERFLUORO(1,3-DIPROPOXYCYCLOHEXANE)", "inchikey": "ANARGVKRHRBDMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12F24O2/c13-1(14)2(15,16)7(25,37-11(33,34)5(21,22)9(27,28)29)4(19,20)8(26,3(1,17)18)38-12(35,36)6(23,24)10(30,31)32", "smiles": "FC(F)(F)C(F)(F)C(F)(F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C1(F)F"}, {"compound_id": 3214326, "pref_name": "3-[3-(3-HYDROXYPROPOXY)-2,2-BIS[(3-HYDROXYPROPOXY)METHYL]PROPOXY]PROPAN-1-OL", "inchikey": "AZEOMCMPNPXNDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O8/c18-5-1-9-22-13-17(14-23-10-2-6-19,15-24-11-3-7-20)16-25-12-4-8-21/h18-21H,1-16H2", "smiles": "OCCCOCC(COCCCO)(COCCCO)COCCCO"}, {"compound_id": 3224992, "pref_name": "1H-BENZOTRIAZOLE, 5-NITRO-", "inchikey": "AOCDQWRMYHJTMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)", "smiles": "[O-][N+](=O)c1cc2n[nH]nc2cc1"}, {"compound_id": 3222068, "pref_name": "RHIZOXIN", "inchikey": "OWPCHSCAPHNHAV-RHYOVEFESA-N", "inchi": "InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11?,19-13+,21-10+/t20-,22-,24-,26+,27-,28-,29-,30+,32+,33+,35-/m1/s1", "smiles": "CO[C@H]([C@H](C)[C@H]1C[C@@H](O)[C@@]2(C)O[C@H]2C=C[C@@H](C)[C@@H]3C[C@H](C[C@H]4O[C@@H]4C(=O)O1)CC(=O)O3)C(C)=CC=CC(C)=Cc5coc(C)n5"}, {"compound_id": 3443922, "pref_name": "1-(1H-PYRROL-2YL)-3-[2,4,6-TRIMETHOXY-3-(1-METHYL-1,2,3,6-TETRAHYDRO-PYRIDIN-4YL)-PHENYL]-PROPENONE", "inchikey": "MSOCDKWYYUZNFO-BQYQJAHWSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-24-12-9-15(10-13-24)21-20(27-3)14-19(26-2)16(22(21)28-4)7-8-18(25)17-6-5-11-23-17/h5-9,11,14,23H,10,12-13H2,1-4H3/b8-7+", "smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\\C=C\\C(=O)c3ccc[nH]3"}, {"compound_id": 3224350, "pref_name": "AZODICARBONAMIDE", "inchikey": "XOZUGNYVDXMRKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)", "smiles": "NC(=O)N=NC(N)=O"}, {"compound_id": 3441466, "pref_name": "ETHYL 2-(3-((2-CHLOROTHIAZOL-5-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)ACETATE", "inchikey": "BWANMFHLZZXUJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClN6O4S/c1-2-22-9(19)5-16-6-14-11(15-18(20)21)17(7-16)4-8-3-13-10(12)23-8/h3H,2,4-7H2,1H3,(H,14,15)", "smiles": "CCOC(=O)CN1CN\\C(=N/[N+](=O)[O-])\\N(Cc2cnc(Cl)s2)C1"}, {"compound_id": 3194522, "pref_name": "BARIUM BIS[6-CHLORO-4-[(2-HYDROXY-1-NAPHTHYL)AZO]TOLUENE-3-SULPHONATE]", "inchikey": "LKTQCHMFZBUPRO-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H13ClN2O4S/c1-10-8-16(25(22,23)24)14(9-13(10)18)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21/h2-9,19H,1H3,(H,22,23,24)/p-1", "smiles": "Cc1cc(c(cc1Cl)NN=C1C(=O)C=Cc2ccccc12)S(=O)(=O)[O-]"}, {"compound_id": 3237413, "pref_name": "BENZENE, 1-((2-CHLOROETHYL)THIO)-4-NITRO- (9CI)", "inchikey": "XSHHJXAFSBWTJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2S/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,5-6H2", "smiles": "[O-][N+](=O)c1ccc(SCCCl)cc1"}, {"compound_id": 3446147, "pref_name": "N1-[(2-OXO-1,2-DIHYDROQUINOXALIN-3-YL)METHYLCARBONYL]-N4-ALLYL-THIOSEMICARBAZIDE", "inchikey": "PBCZDOFDUPTBHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N5O2S/c1-2-7-15-14(22)19-18-12(20)8-11-13(21)17-10-6-4-3-5-9(10)16-11/h2-6H,1,7-8H2,(H,17,21)(H,18,20)(H2,15,19,22)", "smiles": "C=CCNC(=S)NNC(=O)CC1=Nc2ccccc2NC1=O"}, {"compound_id": 3456099, "pref_name": "(E)-2-(METHOXYIMINO)-2-(2-PHENOXYPHENYL)ACETAMIDE", "inchikey": "JPAXJBKIISGYQL-SAPNQHFASA-N", "inchi": "InChI=1S/C15H14N2O3/c1-19-17-14(15(16)18)12-9-5-6-10-13(12)20-11-7-3-2-4-8-11/h2-10H,1H3,(H2,16,18)/b17-14+", "smiles": "CO\\N=C(\\C(=O)N)/c1ccccc1Oc2ccccc2"}, {"compound_id": 3449112, "pref_name": "BENZYL PHENETHYLCARBAMATE", "inchikey": "HWKGXMNDNPGHAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17NO2/c18-16(19-13-15-9-5-2-6-10-15)17-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,17,18)", "smiles": "O=C(NCCc1ccccc1)OCc2ccccc2"}, {"compound_id": 3200177, "pref_name": "C.I. FOOD YELLOW 3 ALUMINUM LAKE", "inchikey": "FFVVMXXUKCHQFS-UHFFFAOYSA-K", "smiles": "[Al+3].[O-]c1ccc2cc(ccc2c1N=Nc1ccc(cc1)S([O-])(=O)=O)S([O-])(=O)=O"}, {"compound_id": 3440541, "pref_name": "4-(2-HYDROXYETHYL)PYRIDINE", "inchikey": "DWPYQDGDWBKJQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2", "smiles": "OCCc1ccncc1"}, {"compound_id": 3205652, "pref_name": "2-METHYL-5-PHENYLPENTANOL", "inchikey": "DRTBYQJIHFSKDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3", "smiles": "CC(CO)CCCc1ccccc1"}, {"compound_id": 3428491, "pref_name": "2,5-BIS-[1-(3,4-DIHYDROXY-PHENYL)-METH-(E)-YLIDENE]-CYCLOPENTANONE ", "inchikey": "MJDXEGMXLDBXSV-FNCQTZNRSA-N", "inchi": "InChI=1S/C19H16O5/c20-15-5-1-11(9-17(15)22)7-13-3-4-14(19(13)24)8-12-2-6-16(21)18(23)10-12/h1-2,5-10,20-23H,3-4H2/b13-7+,14-8+", "smiles": "Oc1ccc(\\C=C\\2/CC\\C(=C/c3ccc(O)c(O)c3)\\C2=O)cc1O"}, {"compound_id": 3250507, "pref_name": "N-(1-OXOPROPYL)-DL-METHIONINE", "inchikey": "RBAAEQRITQHPJM-LURJTMIESA-N", "inchi": "InChI=1/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)", "smiles": "O=C(O)C(NC(=O)CC)CCSC"}, {"compound_id": 3440400, "pref_name": "(E)-METHYL 2-(2-((4-((E)-3-(FURAN-2-YL)ACRYLOYL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "INJUJBDSFRKJNL-IGNIHAMZSA-N", "inchi": "InChI=1S/C25H22O6/c1-28-17-23(25(27)29-2)22-8-4-3-6-19(22)16-31-21-11-9-18(10-12-21)24(26)14-13-20-7-5-15-30-20/h3-15,17H,16H2,1-2H3/b14-13+,23-17+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C(=O)\\C=C\\c3occc3"}, {"compound_id": 3430751, "pref_name": "2-(4-((ETHYL(METHYL)AMINO)METHYL)BENZYL)-5,6-DIMETHOXY-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "LQLHQUVZQVHQBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27NO3/c1-5-23(2)14-16-8-6-15(7-9-16)10-18-11-17-12-20(25-3)21(26-4)13-19(17)22(18)24/h6-9,12-13,18H,5,10-11,14H2,1-4H3", "smiles": "CCN(C)Cc1ccc(CC2Cc3cc(OC)c(OC)cc3C2=O)cc1"}, {"compound_id": 3460102, "pref_name": "1-(2-(4-CHLOROPHENYL)-1H-IMIDAZOL-1-YL)-3-(4-METHOXYPHENYL)THIOUREA", "inchikey": "ITBKOVDZCNNHRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClN4OS/c1-23-15-8-6-14(7-9-15)20-17(24)21-22-11-10-19-16(22)12-2-4-13(18)5-3-12/h2-11H,1H3,(H2,20,21,24)", "smiles": "COc1ccc(NC(=S)Nn2ccnc2c3ccc(Cl)cc3)cc1"}, {"compound_id": 3445826, "pref_name": "N-[1-(2-PYRROYL)ETHYLIDINE]-4-FLUOROBENZOHYDRAZIDE", "inchikey": "KKPRFKFPAVGANN-CXUHLZMHSA-N", "inchi": "InChI=1S/C13H12FN3O/c1-9(12-3-2-8-15-12)16-17-13(18)10-4-6-11(14)7-5-10/h2-8,15H,1H3,(H,17,18)/b16-9+", "smiles": "C\\C(=N/NC(=O)c1ccc(F)cc1)\\c2ccc[nH]2"}, {"compound_id": 3239301, "pref_name": "ACETAMIDE, N-[3-[BIS(2-HYDROXYETHYL)AMINO]-4-METHOXYPHENYL]-", "inchikey": "UIQVGOZJVVAPOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20N2O4/c1-10(18)14-11-3-4-13(19-2)12(9-11)15(5-7-16)6-8-17/h3-4,9,16-17H,5-8H2,1-2H3,(H,14,18)", "smiles": "COc1c(cc(NC(=O)C)cc1)N(CCO)CCO"}, {"compound_id": 3459793, "pref_name": "1-[2-(10BETA-DIHYDROARTEMISININOXY)ETHYL]-3-(4-NITROPHENYL)UREA", "inchikey": "VJKHUMVJBWJRCC-YOGGEQNGSA-N", "inchi": "InChI=1S/C24H33N3O8/c1-14-4-9-19-15(2)20(32-21-24(19)18(14)10-11-23(3,33-21)34-35-24)31-13-12-25-22(28)26-16-5-7-17(8-6-16)27(29)30/h5-8,14-15,18-21H,4,9-13H2,1-3H3,(H2,25,26,28)/t14-,15-,18+,19+,20+,21-,23-,24-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCNC(=O)Nc3ccc(cc3)[N+](=O)[O-])O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5"}, {"compound_id": 3203497, "pref_name": "HC VIOLET NO. 2", "inchikey": "YHSOWKGIYXECIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N3O5/c17-7-1-4-14-12-3-2-11(10-13(12)16(20)21)15(5-8-18)6-9-19/h2-3,10,14,17-19H,1,4-9H2", "smiles": "OCCCNc1ccc(cc1[N+]([O-])=O)N(CCO)CCO"}, {"compound_id": 3255547, "pref_name": "ISONONYL ISOUNDECYL PHTHALATE", "inchikey": "RYGBVOASDMNHGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H46O4/c1-23(2)17-11-7-5-6-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3", "smiles": "CC(C)CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C"}, {"compound_id": 3452742, "pref_name": "N-(5-(4-NITROPHENYL)-1,3,4-THIADIAZOL-2-YL)-3-(PYRIDIN-2-YLIMINO)BUTANAMIDE", "inchikey": "BOIIVAATXZMEQV-YBFXNURJSA-N", "inchi": "InChI=1S/C17H14N6O3S/c1-11(19-14-4-2-3-9-18-14)10-15(24)20-17-22-21-16(27-17)12-5-7-13(8-6-12)23(25)26/h2-9H,10H2,1H3,(H,20,22,24)/b19-11+", "smiles": "C\\C(=N/c1ccccn1)\\CC(=O)Nc2nnc(s2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3205831, "pref_name": "[SECO7][D-ASP3]MC-RR", "inchikey": "RDMMSXPNHDOGME-LTPNNWFFSA-N", "inchi": "InChI=1S/C48H75N13O13/c1-26(23-27(2)37(74-7)24-31-13-9-8-10-14-31)17-18-32(28(3)40(65)60-35(45(70)71)19-20-38(63)53-6)58-43(68)33(15-11-21-54-47(49)50)57-39(64)25-36(46(72)73)61-44(69)34(16-12-22-55-48(51)52)59-41(66)29(4)56-42(67)30(5)62/h8-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-7H3,(H,53,63)(H,56,67)(H,57,64)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,49,50,54)(H4,51,52,55)/b18-17+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1", "smiles": "CC(=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(/C)=C/[C@H](C)[C@@H](OC)Cc1ccccc1)[C@H](C)C(=O)N[C@H](CCC(=O)NC)C(=O)O)C(=O)O"}, {"compound_id": 3229557, "pref_name": "2-SULFOXYMETHYLFURAN", "inchikey": "ARHBKANMCICMIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O5S/c6-11(7,8)10-4-5-2-1-3-9-5/h1-3H,4H2,(H,6,7,8)", "smiles": "c1cc(COS(=O)(=O)O)oc1"}, {"compound_id": 3221413, "pref_name": "1-CHLORO-2-ETHOXYETHANOL", "inchikey": "KGYLDJSTXOWMEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9ClO2/c1-2-7-3-4(5)6/h4,6H,2-3H2,1H3", "smiles": "ClC(O)COCC"}, {"compound_id": 2324217, "pref_name": "PIMODIVIR", "inchikey": "JGPXDNKSIXAZEQ-SBBZOCNPSA-N", "inchi": "InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1", "smiles": "O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F"}, {"compound_id": 2323977, "pref_name": "EMAPUNIL", "inchikey": "NBMBIEOUVBHEBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3", "smiles": "CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21"}, {"compound_id": 3430720, "pref_name": "7-(1-(TERT-BUTYLCARBAMOYL)-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)-1-CYCLOPROPYL-1,4-DIHYDRO-6-NITRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID ", "inchikey": "DKHIDXJJTXQKRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H28N4O6/c1-27(2,3)28-25(33)23-17-7-5-4-6-15(17)10-11-29(23)21-13-20-18(12-22(21)31(36)37)24(32)19(26(34)35)14-30(20)16-8-9-16/h4-7,12-14,16,23H,8-11H2,1-3H3,(H,28,33)(H,34,35)", "smiles": "CC(C)(C)NC(=O)C1N(CCc2ccccc12)c3cc4N(C=C(C(=O)O)C(=O)c4cc3[N+](=O)[O-])C5CC5"}, {"compound_id": 2126179, "pref_name": "CEFEPIME", "inchikey": "HVFLCNVBZFFHBT-ZKDACBOMSA-N", "inchi": "InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1", "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1"}, {"compound_id": 3219448, "pref_name": "AMINES, TALLOW, 6+5 EO (R=CH3)", "inchikey": "KPXRMLAJKPQTMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H49NO11/c1-24(2-6-27-10-14-31-18-20-33-16-12-29-8-4-25)3-7-28-11-15-32-19-22-35-23-21-34-17-13-30-9-5-26/h25-26H,2-23H2,1H3", "smiles": "OCCOCCOCCOCCOCCN(C)CCOCCOCCOCCOCCOCCO"}, {"compound_id": 3200302, "pref_name": "7-ETHYL-2-METHYLUNDECAN-4-OL", "inchikey": "JKKBSZCOVNFRCQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H30O/c1-5-7-8-13(6-2)9-10-14(15)11-12(3)4/h12-15H,5-11H2,1-4H3", "smiles": "OC(CCC(CC)CCCC)CC(C)C"}, {"compound_id": 3223271, "pref_name": "2-ETHYLHEXYL HYDROGEN -2-ETHYLHEXYLPHOSPHONATE", "inchikey": "ZDFBXXSHBTVQMB-UHFFFAOYSA-N", "inchi": "InChI=1/C16H35O3P/c1-5-9-11-15(7-3)13-19-20(17,18)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)", "smiles": "O=P(O)(OCC(CC)CCCC)CC(CC)CCCC"}, {"compound_id": 3439842, "pref_name": "3-(3-PHENETHYL-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YLIMINO)-1-(PIPERIDIN-1-YLMETHYL)INDOLIN-2-ONE", "inchikey": "SYLUJNRUVSHCFF-QYQHSDTDSA-N", "inchi": "InChI=1S/C24H26N6OS/c31-23-22(19-11-5-6-12-20(19)29(23)17-28-15-7-2-8-16-28)27-30-21(25-26-24(30)32)14-13-18-9-3-1-4-10-18/h1,3-6,9-12H,2,7-8,13-17H2,(H,26,32)/b27-22-", "smiles": "O=C1N(CN2CCCCC2)c3ccccc3/C/1=N/N4C(=S)NN=C4CCc5ccccc5"}, {"compound_id": 3440935, "pref_name": "2-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-PHENYL-3-(TRIMETHYLSILYL)PROPANENITRILE", "inchikey": "FIAGJDREMBNXKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N4Si/c1-20(2,3)11-15(9-16,10-19-13-17-12-18-19)14-7-5-4-6-8-14/h4-8,12-13H,10-11H2,1-3H3", "smiles": "C[Si](C)(C)CC(Cn1cncn1)(C#N)c2ccccc2"}, {"compound_id": 3261870, "pref_name": "1-[2-[4-[5-CHLORO-1-(4-FLUOROPHENYL)INDOL-3-YL]PIPERIDIN-1-YL]ETHYL]-4-HYDROXYIMIDAZOLIDIN-2-ONE", "inchikey": "ISUNIKFVOFAUHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26ClFN4O2/c25-17-1-6-22-20(13-17)21(14-30(22)19-4-2-18(26)3-5-19)16-7-9-28(10-8-16)11-12-29-15-23(31)27-24(29)32/h1-6,13-14,16,23,31H,7-12,15H2,(H,27,32)", "smiles": "c1cc2c(cc1Cl)c(cn2c1ccc(cc1)F)C1CCN(CC1)CCN1CC(N=C1O)O"}, {"compound_id": 3429581, "pref_name": "3-(PHENYLIMINO)-2-INDOLINONE ", "inchikey": "XHQFUPTZQYGGHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O/c17-14-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h1-9H,(H,15,16,17)", "smiles": "O=C1Nc2ccccc2/C/1=N/c3ccccc3"}, {"compound_id": 3439906, "pref_name": "2,6-DITERTIARYBUTYL-3-CARBETHOXYPIPERIDIN-4-ONE", "inchikey": "WDULTXCKYVVYNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H29NO3/c1-8-20-14(19)12-10(18)9-11(15(2,3)4)17-13(12)16(5,6)7/h11-13,17H,8-9H2,1-7H3", "smiles": "CCOC(=O)C1C(NC(CC1=O)C(C)(C)C)C(C)(C)C"}, {"compound_id": 2126881, "pref_name": "GOSSYPOL", "inchikey": "QBKSWRVVCFFDOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3", "smiles": "Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O"}, {"compound_id": 3254373, "pref_name": "2,2-DICHLORO-N-[1-(CHLOROMETHYL)-2-(4-CHLOROPHENYL)-2-OXOETHYL]ACETAMIDE", "inchikey": "MLVKMSCFQIQULM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H9Cl4NO2/c12-5-8(16-11(18)10(14)15)9(17)6-1-3-7(13)4-2-6/h1-4,8,10H,5H2,(H,16,18)", "smiles": "O=C(NC(C(=O)C1=CC=C(Cl)C=C1)CCl)C(Cl)Cl"}, {"compound_id": 3246661, "pref_name": "2-[2-[2-(DIPHENYLAMINO)-3-[[3-(4-METHOXY-4-OXOBUTYL)NAPHTHO[D]THIAZOL-2(3H)-YLIDENE]ETHYLIDENE]-1-CYCLOPENTEN-1-YL]VINYL]-3-(4-METHOXY-4-OXOBUTYL)NAPHTHO[2,3-D]THIAZOLIUM PERCHLORATE", "inchikey": "RYGBVWOJHKGZKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H48N3O4S2/c1-59-51(57)23-13-31-54-45-33-39-15-9-11-17-41(39)35-47(45)61-49(54)29-27-37-25-26-38(53(37)56(43-19-5-3-6-20-43)44-21-7-4-8-22-44)28-30-50-55(32-14-24-52(58)60-2)46-34-40-16-10-12-18-42(40)36-48(46)62-50/h3-12,15-22,27-30,33-36H,13-14,23-26,31-32H2,1-2H3/q+1", "smiles": "COC(=O)CCCN1/C(Sc2cc3ccccc3cc12)=CC=C4/CCC(=C4N(c5ccccc5)c6ccccc6)C=Cc7sc8cc9ccccc9cc8[n+]7CCCC(=O)OC.[O-][Cl](=O)(=O)=O"}, {"compound_id": 3217054, "pref_name": "OXEGLITAZAR", "inchikey": "FVGXANXBVWECQE-BYWGDBCOSA-N", "inchi": "InChI=1S/C19H22O4/c1-13(9-18(20)21)5-6-14-11-19(2,3)12-23-17-8-7-15(22-4)10-16(14)17/h5-11H,12H2,1-4H3,(H,20,21)/b6-5+,13-9+", "smiles": "COc1ccc2OCC(C)(C)C=C(C=CC(C)=CC(O)=O)c2c1"}, {"compound_id": 3198996, "pref_name": "ETRIDIAZOLE", "inchikey": "KQTVWCSONPJJPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3", "smiles": "CCOc1nc(ns1)C(Cl)(Cl)Cl"}, {"compound_id": 3457579, "pref_name": "2-(4-{[(2,6-DICHLOROPHENYL)METHYLENE]AMINO}-2-FLUOROPHENYL)-4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE", "inchikey": "QJBIGKMWEBECFK-UVHMKAGCSA-N", "inchi": "InChI=1S/C22H19Cl2FN6O/c1-15-28-31(22(32)30(15)10-3-9-29-11-8-26-14-29)21-7-6-16(12-20(21)25)27-13-17-18(23)4-2-5-19(17)24/h2,4-8,11-14H,3,9-10H2,1H3/b27-13+", "smiles": "CC1=NN(C(=O)N1CCCn2ccnc2)c3ccc(cc3F)\\N=C\\c4c(Cl)cccc4Cl"}, {"compound_id": 3452033, "pref_name": "ETHYL-2-(5-BENZOYL)-2-(PERFLUOROETHYL)-1HBENZIMIDAZOLE-1-YL)ACETATE", "inchikey": "MGNASNGOGNERKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F5N2O3/c1-2-30-16(28)11-27-15-9-8-13(17(29)12-6-4-3-5-7-12)10-14(15)26-18(27)19(21,22)20(23,24)25/h3-10H,2,11H2,1H3", "smiles": "CCOC(=O)Cn1c(nc2cc(ccc12)C(=O)c3ccccc3)C(F)(F)C(F)(F)F"}, {"compound_id": 3444389, "pref_name": "(6S,7S,8R)-1,2,10,11,12-PENTAMETHOXY-6,7-DIMETHYL-5,6,7,8-TETRAHYDRO-DIBENZO[A,C]CYCLOOCTENE-3,8-DIOL", "inchikey": "FNANNZAGLCKFOL-SYTFOFBDSA-N", "inchi": "InChI=1S/C23H30O7/c1-11-8-13-9-15(24)20(27-4)22(29-6)17(13)18-14(19(25)12(11)2)10-16(26-3)21(28-5)23(18)30-7/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19+/m0/s1", "smiles": "COc1cc2[C@H](O)[C@@H](C)[C@@H](C)Cc3cc(O)c(OC)c(OC)c3c2c(OC)c1OC"}, {"compound_id": 3217820, "pref_name": "5,6,7,8-TETRAHYDRO-GAMMA-OXONAPHTHALENE-2-BUTYRIC ACID", "inchikey": "KTIOSKUXBNFTFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9H,1-4,7-8H2,(H,16,17)", "smiles": "OC(=O)CCC(=O)c1cc2c(CCCC2)cc1"}, {"compound_id": 3203540, "pref_name": "POTASSIUM O-ETHYL DITHIOCARBONATE", "inchikey": "JCBJVAJGLKENNC-UHFFFAOYSA-M", "smiles": "[K+].CCOC([S-])=S"}, {"compound_id": 3225195, "pref_name": "7-ETHYL-10-[4-N-(5-AMINOPENTANOIC ACID)-1-PIPERIDINO] CARBONYLOXYCAMPTOTHECIN", "inchikey": "BSVVZICJFYZDJJ-XIFFEERXSA-N", "inchi": "InChI=1S/C33H38N4O8/c1-3-21-22-15-20(45-32(42)36-13-10-19(11-14-36)34-12-6-5-7-28(38)39)8-9-26(22)35-29-23(21)17-37-27(29)16-25-24(30(37)40)18-44-31(41)33(25,43)4-2/h8-9,15-16,19,34,43H,3-7,10-14,17-18H2,1-2H3,(H,38,39)/t33-/m0/s1", "smiles": "CCc1c2cc(ccc2nc2c1Cn1c2cc2c(COC(=O)[C@@]2(CC)O)c1=O)OC(=O)N1CCC(CC1)NCCCCC(=O)O"}, {"compound_id": 3238796, "pref_name": "N-((DIETHYLAMINO)METHYL)METHACRYLAMIDE", "inchikey": "IQBHTRVNLWHNBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18N2O/c1-5-11(6-2)7-10-9(12)8(3)4/h3,5-7H2,1-2,4H3,(H,10,12)", "smiles": "CCN(CC)CNC(=O)C(=C)C"}, {"compound_id": 3446339, "pref_name": "ETHYL 4-(4'-METHOXYPHENYLAMINO)-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE", "inchikey": "SWJPFGXQAMIQKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N4O3/c1-3-29-22(27)19-13-23-21-18(14-24-26(21)16-7-5-4-6-8-16)20(19)25-15-9-11-17(28-2)12-10-15/h4-14H,3H2,1-2H3,(H,23,25)", "smiles": "CCOC(=O)c1cnc2c(cnn2c3ccccc3)c1Nc4ccc(OC)cc4"}, {"compound_id": 3234217, "pref_name": "2-DODECYLOXYETHYL HYDROGEN SULFATE", "inchikey": "QTDIEDOANJISNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17/h2-14H2,1H3,(H,15,16,17)", "smiles": "N.CCCCCCCCCCCCOCCO[S](O)(=O)=O"}, {"compound_id": 3446446, "pref_name": "4-(5-PHENYL-7-(4-(PIPERAZIN-1-YL)PHENYL)-1,8-NAPHTHYRIDIN-2-YL)PHENOL", "inchikey": "DSOXAKBWMHGJGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H26N4O/c35-25-12-8-22(9-13-25)28-15-14-26-27(21-4-2-1-3-5-21)20-29(33-30(26)32-28)23-6-10-24(11-7-23)34-18-16-31-17-19-34/h1-15,20,31,35H,16-19H2", "smiles": "Oc1ccc(cc1)c2ccc3c(cc(nc3n2)c4ccc(cc4)N5CCNCC5)c6ccccc6"}, {"compound_id": 3244846, "pref_name": "BENZOIC ACID, 2,5-DIIODO-", "inchikey": "NSKPFWAAYDFCFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4I2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)", "smiles": "OC(=O)c1c(I)ccc(I)c1"}, {"compound_id": 3444923, "pref_name": "4-(2-AMINO-3-CYANO-4-(4-FLUOROPHENYL)-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDROQUINOLIN-1(4H)-YL)BENZENESULFONAMIDE", "inchikey": "UJNCHAKPWKXYMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23FN4O3S/c1-24(2)11-19-22(20(30)12-24)21(14-3-5-15(25)6-4-14)18(13-26)23(27)29(19)16-7-9-17(10-8-16)33(28,31)32/h3-10,21H,11-12,27H2,1-2H3,(H2,28,31,32)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(C(=C(C#N)C2c3ccc(F)cc3)N)c4ccc(cc4)S(=O)(=O)N"}, {"compound_id": 3430226, "pref_name": "2-(2-(4-BROMOPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-(DIFLUOROMETHYL)PHENYL)ACETAMIDE", "inchikey": "HHSGTLOPBWVSGA-CLCOLTQESA-N", "inchi": "InChI=1S/C19H16BrF2N3OS/c1-25-16(11-27-19(25)24-15-8-4-13(20)5-9-15)10-17(26)23-14-6-2-12(3-7-14)18(21)22/h2-9,11,18H,10H2,1H3,(H,23,26)/b24-19-", "smiles": "CN1C(=CS/C/1=N\\c2ccc(Br)cc2)CC(=O)Nc3ccc(cc3)C(F)F"}, {"compound_id": 3458584, "pref_name": "4-[6-(4-CHLOROPHENYL)-3-PHENYL-4-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE", "inchikey": "PBRSLSCZBOZLJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16ClF3N4O2S/c26-17-8-6-15(7-9-17)21-14-20(25(27,28)29)22-23(16-4-2-1-3-5-16)32-33(24(22)31-21)18-10-12-19(13-11-18)36(30,34)35/h1-14H,(H2,30,34,35)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(c3ccccc3)c4c(cc(nc24)c5ccc(Cl)cc5)C(F)(F)F"}, {"compound_id": 3242948, "pref_name": "DICHLORO(3-CHLOROPROPYL)PHENYLSILANE", "inchikey": "UWHAIVBRBAKZDT-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11Cl3Si/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2", "smiles": "ClCCC[Si](Cl)(Cl)C=1C=CC=CC1"}, {"compound_id": 3442306, "pref_name": "1-PHENYL-3-METHYLTHIO-4-CARBETHOXYPYRAZOLE-5-AMINOPROPYL ISOTHIOCYANATE", "inchikey": "OCEWHSMXNKNDCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4O2S2/c1-3-23-17(22)14-15(19-11-7-10-18-12-24)21(20-16(14)25-2)13-8-5-4-6-9-13/h4-6,8-9,19H,3,7,10-11H2,1-2H3", "smiles": "CCOC(=O)c1c(NCCCN=C=S)n(nc1SC)c2ccccc2"}, {"compound_id": 3224518, "pref_name": "RALOXIFENE CORE", "inchikey": "MDGWZLQPNOETLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H", "smiles": "Oc1ccc(cc1)-c1cc2ccc(O)cc2s1"}, {"compound_id": 3438204, "pref_name": "4-(BENZOFURAN-2-YL)-2-(2-((1-PHENYL-3-(THIOPHEN-2-YL)-1H-PYRAZOL-4-YL)METHYLENE)HYDRAZINYL)THIAZOLE", "inchikey": "USJYETASZDBXTD-WGARJPEWSA-N", "inchi": "InChI=1S/C25H17N5OS2/c1-2-8-19(9-3-1)30-15-18(24(29-30)23-11-6-12-32-23)14-26-28-25-27-20(16-33-25)22-13-17-7-4-5-10-21(17)31-22/h1-16H,(H,27,28)/b26-14-", "smiles": "N(\\N=C/c1cn(nc1c2cccs2)c3ccccc3)c4nc(cs4)c5oc6ccccc6c5"}, {"compound_id": 3241361, "pref_name": "BENZOIC ACID, 4-HEPTYL-", "inchikey": "VSUKEWPHURLYTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)", "smiles": "CCCCCCCc1ccc(cc1)C(=O)O"}, {"compound_id": 3237574, "pref_name": "2-UNDECYL-2-OXAZOLINE-4,4-DIMETHANOL", "inchikey": "XMQGZCSSTZWPTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-15-17-16(12-18,13-19)14-20-15/h18-19H,2-14H2,1H3", "smiles": "CCCCCCCCCCCC1=NC(CO)(CO)CO1"}, {"compound_id": 3239170, "pref_name": "2-BUTYNEDIOIC ACID, DIMETHYL ESTER", "inchikey": "VHILMKFSCRWWIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3", "smiles": "COC(=O)C#CC(=O)OC"}, {"compound_id": 3441672, "pref_name": "CARBAMIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,OCTYL ESTER", "inchikey": "KGHIUTZJONWSJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3O3S/c1-2-3-4-5-6-7-8-18-12(17)13-11(16)10-9-19-15-14-10/h9H,2-8H2,1H3,(H,13,16,17)", "smiles": "CCCCCCCCOC(=O)NC(=O)c1csnn1"}, {"compound_id": 3452178, "pref_name": "2-AMINO-4-(3,4-DIMETHOXY-PHENYL)-6-[4-(2-OXO-2HCHROMEN-4-YLAMINO)-PHENYL]-NICOTINONITRILE", "inchikey": "HSLMTBJBOJRELZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H22N4O4/c1-35-26-12-9-18(13-27(26)36-2)21-14-23(33-29(31)22(21)16-30)17-7-10-19(11-8-17)32-24-15-28(34)37-25-6-4-3-5-20(24)25/h3-15,32H,1-2H3,(H2,31,33)", "smiles": "COc1ccc(cc1OC)c2cc(nc(N)c2C#N)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3431932, "pref_name": "N-O-TOLYLBENZAMIDE", "inchikey": "BSASAHDKONAXQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO/c1-11-7-5-6-10-13(11)15-14(16)12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16)", "smiles": "Cc1ccccc1NC(=O)c2ccccc2"}, {"compound_id": 3258659, "pref_name": "2-METHYLAMINO-1-PHENYLPROPAN-2-OL HYDROCHLORIDE", "inchikey": "HKSOLZAVVMMXLP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15NO.ClH/c1-10(12,11-2)8-9-6-4-3-5-7-9;/h3-7,11-12H,8H2,1-2H3;1H", "smiles": "Cl.OC(NC)(C)CC=1C=CC=CC1"}, {"compound_id": 3458153, "pref_name": "1-(3-PHENOXY)PHENYL-10H-[1,2,4]TRIAZOLO[3',4':3,4][1,2,4]TRIAZINO[5,6-B]INDOLE", "inchikey": "WNTYPYVIXYEKAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14N6O/c1-2-8-15(9-3-1)29-16-10-6-7-14(13-16)20-25-27-22-26-24-19-17-11-4-5-12-18(17)23-21(19)28(20)22/h1-13,23H", "smiles": "O(c1ccccc1)c2cccc(c2)c3nnc4nnc5c6ccccc6[nH]c5n34"}, {"compound_id": 3451217, "pref_name": "2-PHENYL-5-[4-(1H-PYRROL-1-YL)PHENYL]-1,3,4-OXADIAZOLE", "inchikey": "UXOKSPIZNISVJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O/c1-2-6-14(7-3-1)17-19-20-18(22-17)15-8-10-16(11-9-15)21-12-4-5-13-21/h1-13H", "smiles": "o1c(nnc1c2ccc(cc2)n3cccc3)c4ccccc4"}, {"compound_id": 3448937, "pref_name": "2-ALLYL-1-(ALLYLOXY)-4-PROPOXYBENZENE", "inchikey": "NTVRGIMIMBAGIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20O2/c1-4-7-13-12-14(16-10-5-2)8-9-15(13)17-11-6-3/h4,6,8-9,12H,1,3,5,7,10-11H2,2H3", "smiles": "CCCOc1ccc(OCC=C)c(CC=C)c1"}, {"compound_id": 3197628, "pref_name": "5-[[1-HYDROXY-6-(PHENYLAMINO)-3-SULPHO-2-NAPHTHYL]AZO]-8-[[7-SULPHO-4-[(3-SULPHOPHENYL)AZO]-1-NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONIC ACID, SODIUM SALT", "inchikey": "SFSDLBKLCCAOOO-ABKXMJRLSA-N", "inchi": "InChI=1S/C42H29N7O13S4/c50-42-31-12-9-26(43-25-5-2-1-3-6-25)19-24(31)20-40(66(60,61)62)41(42)49-48-37-16-18-39(35-23-30(65(57,58)59)11-14-33(35)37)47-46-38-17-15-36(32-13-10-29(22-34(32)38)64(54,55)56)45-44-27-7-4-8-28(21-27)63(51,52)53/h1-23,41,43H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b45-44?,47-46?,49-48+", "smiles": "[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1cccc(c1)N=Nc2ccc(N=Nc3ccc(NN=C/4C(=O)c5ccc(Nc6ccccc6)cc5C=C4[S]([O-])(=O)=O)c7ccc(cc37)[S]([O-])(=O)=O)c8cc(ccc28)[S]([O-])(=O)=O"}, {"compound_id": 3228908, "pref_name": "1,4,6,9-TETRACHLORODIBENZO-P-DIOXIN", "inchikey": "QTIIAIRUSSSOHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-1-2-6(14)10-9(5)17-11-7(15)3-4-8(16)12(11)18-10/h1-4H", "smiles": "ClC1=CC=C(Cl)C2=C1OC1=C(Cl)C=CC(Cl)=C1O2"}, {"compound_id": 3217629, "pref_name": "2-[[(4-CHLOROPHENYL)METHYL]THIO]ETHANOL", "inchikey": "DKNBCVYGWWWYEP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11ClOS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4,11H,5-7H2", "smiles": "ClC1=CC=C(C=C1)CSCCO"}, {"compound_id": 3231932, "pref_name": "MC\u2010M(O2)R", "inchikey": "NHPKXVVXNWNWBU-MCUDKQGFSA-N", "inchi": "InChI=1S/C48H72N10O14S/c1-26(24-27(2)37(72-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-35(21-23-73(9,70)71)45(65)57-39(47(68)69)29(4)41(61)54-34(44(64)53-33)16-13-22-51-48(49)50/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCS(C)(=O)=O)=O)=O)=O)=O"}, {"compound_id": 3200068, "pref_name": "PERFLUOROTOLUENE", "inchikey": "USPWUOFNOTUBAD-UHFFFAOYSA-N", "inchi": "InChI=1/C7F8/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10", "smiles": "FC=1C(F)=C(F)C(=C(F)C1F)C(F)(F)F"}, {"compound_id": 3259834, "pref_name": "2-ACRYLOYLOXYETHYL HYDROGEN PHTHALATE", "inchikey": "RKYJPYDJNQXILT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12O6/c1-2-11(14)18-7-8-19-13(17)10-6-4-3-5-9(10)12(15)16/h2-6H,1,7-8H2,(H,15,16)", "smiles": "O=C(OCCOC(=O)C=1C=CC=CC1C(=O)O)C=C"}, {"compound_id": 3196509, "pref_name": "STA-12C", "inchikey": "FTIHSSALIIRLBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H36O5S/c1-2-3-4-7-11-19-14-13-18(10-8-5-6-9-12-23(24)25)21-16-15-20(17-22(19)21)29(26,27)28/h15-19H,2-14H2,1H3,(H,24,25)(H,26,27,28)", "smiles": "OS(=O)(=O)c1ccc2c(c1)C(CCC2CCCCCCC(=O)O)CCCCCC"}, {"compound_id": 3221147, "pref_name": "(6R-TRANS)-3-(ACETOXYMETHYL)-8-OXO-7-(1H-TETRAZOL-1-YLACETAMIDO)-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "PIXMOMPJMIAMLJ-CABZTGNLSA-N", "inchi": "InChI=1/C13H14N6O6S/c1-6(20)25-3-7-4-26-12-9(11(22)19(12)10(7)13(23)24)15-8(21)2-18-5-14-16-17-18/h5,9,12H,2-4H2,1H3,(H,15,21)(H,23,24)", "smiles": "CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](NC(=O)Cn3cnnn3)C2=O)C(=O)O"}, {"compound_id": 3258460, "pref_name": "DIBUTYL 2,2'-DITHIOBISBENZOATE", "inchikey": "DYLHXXARSCWPOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26O4S2/c1-3-5-15-25-21(23)17-11-7-9-13-19(17)27-28-20-14-10-8-12-18(20)22(24)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3", "smiles": "CCCCOC(=O)c1ccccc1SSc1ccccc1C(=O)OCCCC"}, {"compound_id": 3443986, "pref_name": "N-(4-METHYL-2-PYRIDYL)-2-[6-(2-CHLOROBENZOYL)-2-BENZOTHIAZOLINONE-3-YL]ACETAMIDE", "inchikey": "UBRBTDALWPTDLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN3O3S/c1-13-8-9-24-19(10-13)25-20(27)12-26-17-7-6-14(11-18(17)30-22(26)29)21(28)15-4-2-3-5-16(15)23/h2-11H,12H2,1H3,(H,24,25,27)", "smiles": "Cc1ccnc(NC(=O)CN2C(=O)Sc3cc(ccc23)C(=O)c4ccccc4Cl)c1"}, {"compound_id": 3220609, "pref_name": "1-PROPANAMINE, 3-(ISONONYLOXY)-", "inchikey": "HYEOYFUOERFWIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27NO/c1-12(2)8-5-3-4-6-10-14-11-7-9-13/h12H,3-11,13H2,1-2H3", "smiles": "CC(C)CCCCCCOCCCN"}, {"compound_id": 3459363, "pref_name": "9,10-ETHANOANTHRACENE-11,12-DICARBOXIMIDE,N,N'-PROPYLENE BIS[9,10-DIHYDRO]", "inchikey": "VZCLPWNRFSMQCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H30N2O4/c1-19(41-38(44)34-30-24-14-6-7-15-25(24)31(35(34)39(41)45)27-17-9-8-16-26(27)30)18-40-36(42)32-28-20-10-2-3-11-21(20)29(33(32)37(40)43)23-13-5-4-12-22(23)28/h2-17,19,28-35H,18H2,1H3", "smiles": "CC(CN1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O)N6C(=O)C7C(C8c9ccccc9C7c%10ccccc8%10)C6=O"}, {"compound_id": 3258360, "pref_name": "10-UNDECENOYL CHLORIDE", "inchikey": "MZFGYVZYLMNXGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19ClO/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2", "smiles": "ClC(=O)CCCCCCCCC=C"}, {"compound_id": 2123714, "pref_name": "DINOPROSTONE", "inchikey": "XEYBRNLFEZDVAW-ARSRFYASSA-N", "inchi": "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1", "smiles": "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\\CCCC(=O)O"}, {"compound_id": 3231099, "pref_name": "N-IODOSUCCINIMIDE", "inchikey": "LQZMLBORDGWNPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2", "smiles": "IN1C(=O)CCC1=O"}, {"compound_id": 2125081, "pref_name": "PROPOXYPHENE HYDROCHLORIDE", "inchikey": "QMQBBUPJKANITL-MYXGOWFTSA-N", "inchi": "InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22+;/m1./s1", "smiles": "CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.Cl"}, {"compound_id": 3201571, "pref_name": "ZINC PEROXIDE", "inchikey": "IPTOGCUGCFHDSS-UHFFFAOYSA-N", "inchi": "InChI=1S/O2.Zn/c1-2;/q-2;+2", "smiles": "O1O[Zn]1"}, {"compound_id": 3443859, "pref_name": "5-(4-METHYLPHENYL)-3-[(2-PYRIDYLAMINO)METHYL]-2,3-DIHYDRO-1,3,4-OXADIAZOLE-2-THIONE", "inchikey": "HWDCUQMYVXKWEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4OS/c1-11-5-7-12(8-6-11)14-18-19(15(21)20-14)10-17-13-4-2-3-9-16-13/h2-9H,10H2,1H3,(H,16,17)", "smiles": "Cc1ccc(cc1)C2=NN(CNc3ccccn3)C(=S)O2"}, {"compound_id": 3203073, "pref_name": "METHYL (5Z)-OCTENOATE", "inchikey": "TUHAYWWWVLJJJM-PLNGDYQASA-N", "inchi": "InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h4-5H,3,6-8H2,1-2H3/b5-4-", "smiles": "CC/C=CCCCC(=O)OC"}, {"compound_id": 3201745, "pref_name": "1,4-BENZENEDICARBOXYLIC ACID, METHYL (4-METHYLPHENYL)METHYL ESTER", "inchikey": "DOGSNXUOLYILLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16O4/c1-12-3-5-13(6-4-12)11-21-17(19)15-9-7-14(8-10-15)16(18)20-2/h3-10H,11H2,1-2H3", "smiles": "COC(=O)c1ccc(cc1)C(=O)OCc1ccc(C)cc1"}, {"compound_id": 3224701, "pref_name": "GLYCERATE 1,3-BIPHOSPHATE", "inchikey": "LJQLQCAXBUHEAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)", "smiles": "OC(CO[P](O)(O)=O)C(=O)O[P](O)(O)=O"}, {"compound_id": 3255319, "pref_name": "ETHOXYLATED (1,1,3,3-TETRAMETHYLBUTYL)PHENOL", "inchikey": "LFDLTLMEBDARLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H58O10/c1-2-3-4-5-6-7-8-31-9-11-32(12-10-31)42-30-29-41-28-27-40-26-25-39-24-23-38-22-21-37-20-19-36-18-17-35-16-15-34-14-13-33/h9-12,33H,2-8,13-30H2,1H3", "smiles": "CCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1"}, {"compound_id": 3256840, "pref_name": "2,5-DIMETHOXY-4-[[2-OXO-1-[(PHENYLAMINO)CARBONYL]PROPYL]AZO]BENZENEDIAZONIUM CHLORIDE MONOHYDROCHLORIDE", "inchikey": "BMBZQBZJZSCXNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H17N5O4.2ClH/c1-11(24)17(18(25)20-12-7-5-4-6-8-12)23-22-14-10-15(26-2)13(21-19)9-16(14)27-3;;/h4-10,17H,1-3H3;2*1H", "smiles": "[Cl-].Cl.N#[N+]C1=CC(OC)=C(N=NC(C(=O)NC=2C=CC=CC2)C(=O)C)C=C1OC"}, {"compound_id": 3455069, "pref_name": "BENZOIC ACID(1S,2S,5S,6R,7R,8R,9R,12R)-6,12-DIACETOXY-2,5-DIHYDROXY-8-(4-METHOXY-BUTYL)-2,10,10-TRIMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-7-YL ESTER", "inchikey": "WHRRRQKCCIUXGV-HVCOLZBISA-N", "inchi": "InChI=1S/C30H42O10/c1-18(31)37-25-23-21(14-10-11-17-36-6)24(38-26(34)20-12-8-7-9-13-20)29(39-19(2)32)22(33)15-16-28(5,35)30(25,29)40-27(23,3)4/h7-9,12-13,21-25,33,35H,10-11,14-17H2,1-6H3/t21-,22+,23-,24-,25-,28+,29-,30+/m1/s1", "smiles": "COCCCC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]3(OC(=O)C)[C@@H](O)CC[C@](C)(O)[C@]34OC(C)(C)[C@H]1[C@H]4OC(=O)C"}, {"compound_id": 3246840, "pref_name": "BUTOXYOXIRANE", "inchikey": "OZLNNOCQVCYYJA-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12O2/c1-2-3-4-7-6-5-8-6/h6H,2-5H2,1H3", "smiles": "O(CCCC)C1OC1"}, {"compound_id": 3256751, "pref_name": "3-{2-[DI(PROPAN-2-YL)AMINO]ETHYL}-1H-INDOL-4-OL", "inchikey": "KBRYKXCBGISXQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O/c1-11(2)18(12(3)4)9-8-13-10-17-14-6-5-7-15(19)16(13)14/h5-7,10-12,17,19H,8-9H2,1-4H3", "smiles": "CC(C)N(CCC1=CNC2=C1C(=CC=C2)O)C(C)C"}, {"compound_id": 3212508, "pref_name": "4-[(2,3-DICHLOROPHENYL)AZO]-3-HYDROXY-N-(2-METHYLPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "CHFVOVBBQTXRGA-UHFFFAOYSA-N", "inchi": "InChI=1/C24H17Cl2N3O2/c1-14-7-2-5-11-19(14)27-24(31)17-13-15-8-3-4-9-16(15)22(23(17)30)29-28-20-12-6-10-18(25)21(20)26/h2-13,30H,1H3,(H,27,31)", "smiles": "O=C(NC=1C=CC=CC1C)C2=CC=3C=CC=CC3C(N=NC=4C=CC=C(Cl)C4Cl)=C2O"}, {"compound_id": 3457203, "pref_name": "(E/Z)-ETHYL 3-PHENYL-3-(3 PYRIDYL)-2-PROPENOATE", "inchikey": "KNYKEYZGYWSFBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO2/c1-2-19-16(18)11-15(13-7-4-3-5-8-13)14-9-6-10-17-12-14/h3-12H,2H2,1H3", "smiles": "CCOC(=O)\\C=C(/c1ccccc1)\\c2cccnc2"}, {"compound_id": 3251592, "pref_name": "2-ETHYLHEXYL BIS(NONYLPHENYL) PHOSPHITE", "inchikey": "XALCXBAQUDCXGZ-UHFFFAOYSA-N", "inchi": "InChI=1/C38H63O3P/c1-5-9-12-14-16-18-20-27-35-29-22-24-31-37(35)40-42(39-33-34(8-4)26-11-7-3)41-38-32-25-23-30-36(38)28-21-19-17-15-13-10-6-2/h22-25,29-32,34H,5-21,26-28,33H2,1-4H3", "smiles": "O(C=1C=CC=CC1CCCCCCCCC)P(OC=2C=CC=CC2CCCCCCCCC)OCC(CC)CCCC"}, {"compound_id": 3445640, "pref_name": "11-AMINO-12-PHENYL-8,12-DIHYDRO-9H-BENZO[5,6]CHROMENO[2,3-D]PYRIMIDINE-9-THIONE", "inchikey": "GQMNMVFERNCVCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3OS/c22-19-18-16(13-7-2-1-3-8-13)17-14-9-5-4-6-12(14)10-11-15(17)25-20(18)24-21(26)23-19/h1-11,16H,(H3,22,23,24,26)", "smiles": "NC1=NC(=S)NC2=C1C(c3ccccc3)c4c(O2)ccc5ccccc45"}, {"compound_id": 3441681, "pref_name": "CARBAMOTHIOIC ACID,(1,2,3-THIADIAZOLE-4-YLCARBONYL)-,S-PROPYL ESTER", "inchikey": "IZPWKRFZNXHZPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3O2S2/c1-2-3-13-7(12)8-6(11)5-4-14-10-9-5/h4H,2-3H2,1H3,(H,8,11,12)", "smiles": "CCCSC(=O)NC(=O)c1csnn1"}, {"compound_id": 3206114, "pref_name": "ISODECYL TRIDECYL PHTHALATE", "inchikey": "TYLLMRSWXAGLFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H52O4/c1-4-5-6-7-8-9-10-11-12-15-20-25-34-30(32)28-23-18-19-24-29(28)31(33)35-26-21-16-13-14-17-22-27(2)3/h18-19,23-24,27H,4-17,20-22,25-26H2,1-3H3", "smiles": "CCCCCCCCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCCCCCC(C)C"}, {"compound_id": 2322455, "pref_name": "P", "inchikey": "NSMXQKNUPPXBRG-VIFPVBQESA-N", "inchi": "InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m0/s1", "smiles": "C[C@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O"}, {"compound_id": 3217766, "pref_name": "1-PHENYL-2-BUTEN-1-ONE", "inchikey": "FUJZJBCWPIOHHN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-8H,1H3", "smiles": "O=C(C=CC)C=1C=CC=CC1"}, {"compound_id": 3200141, "pref_name": "BMPEA", "inchikey": "AXORVIZLPOGIRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3", "smiles": "CC(CN)C1=CC=CC=C1"}, {"compound_id": 3430301, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-C]PYRIDIN-4-YL)PHENYL)-3-M-TOLYLUREA ", "inchikey": "FOONBYIHFUMRSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N6O/c1-12-3-2-4-15(9-12)24-20(27)23-14-7-5-13(6-8-14)16-10-22-11-17-18(16)19(21)26-25-17/h2-11H,1H3,(H3,21,25,26)(H2,23,24,27)", "smiles": "Cc1cccc(NC(=O)Nc2ccc(cc2)c3cncc4[nH]nc(N)c34)c1"}, {"compound_id": 3442369, "pref_name": "O,O-DIMETHYL(2,4-DICHLOROPHENOXYACETOXY)(THIEN-2-YL)-METHYLPHOSPHONATE ", "inchikey": "MOYWBDBYDLQRMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15Cl2O6PS/c1-20-24(19,21-2)15(13-4-3-7-25-13)23-14(18)9-22-12-6-5-10(16)8-11(12)17/h3-8,15H,9H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)c2cccs2"}, {"compound_id": 3208768, "pref_name": "THREO-4-HYDROXY-L-LYSINE", "inchikey": "ASYBZHICIMVQII-UHNVWZDZSA-N", "inchi": "InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1", "smiles": "NCC[C@@H](O)C[C@H](N)C(=O)O"}, {"compound_id": 3223471, "pref_name": "FLUMETRALIN", "inchikey": "PWNAWOCHVWERAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3", "smiles": "ClC1=C(CN(CC)C2=C([N+]([O-])=O)C=C(C(F)(F)F)C=C2[N+]([O-])=O)C(F)=CC=C1"}, {"compound_id": 2127864, "pref_name": "PLAZOMICIN", "inchikey": "IYDYFVUFSPQPPV-PEXOCOHZSA-N", "inchi": "InChI=1S/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+/m1/s1", "smiles": "CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O"}, {"compound_id": 3234765, "pref_name": "4-METHYL-11-(4-SULFOPHENYL)TRIDECANOIC ACID", "inchikey": "OCCKBUPQXDPXPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H32O5S/c1-3-17(18-11-13-19(14-12-18)26(23,24)25)9-7-5-4-6-8-16(2)10-15-20(21)22/h11-14,16-17H,3-10,15H2,1-2H3,(H,21,22)(H,23,24,25)", "smiles": "OS(=O)(=O)c1ccc(cc1)C(CC)CCCCCCC(C)CCC(=O)O"}, {"compound_id": 3219734, "pref_name": "N-BETA-(N-VINYLBENZYLAMINO) ETHYL-GAMMA-AMINOPROPYLTRIMETHOXYSILANE, MONOHYDROGEN CHLORIDE", "inchikey": "UHVCSNKHFBQKBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H30N2O3Si.ClH/c1-5-19(16-17-10-7-6-8-11-17)14-13-18-12-9-15-23(20-2,21-3)22-4;/h5-8,10-11,18H,1,9,12-16H2,2-4H3;1H", "smiles": "CO[Si](CCCNCCN(CC1=CC=CC=C1)C=C)(OC)OC.Cl"}, {"compound_id": 3248794, "pref_name": "SPIROPLATIN", "inchikey": "KAJNJGMVICBEAG-UHFFFAOYSA-L", "inchi": "InChI=1S/C8H16N2.H2O4S.Pt/c9-6-8(7-10)4-2-1-3-5-8;1-5(2,3)4;/h9-10H,1-7H2;(H2,1,2,3,4);/q-2;;+6/p-2", "smiles": "[Pt++]|1|2(|[NH-]CC3(C[NH-]|1)CCCCC3)|O[S](O|2)(=O)=O"}, {"compound_id": 3443884, "pref_name": "1,2-DIHYDRO-6-(4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-4-(4-METHOXYPHENYL)-2-OXO-PYRIDINE-3-CARBONITRILE", "inchikey": "KYHRYQFOHDICEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22N2O3/c1-13(2)17-10-18(14(3)9-22(17)26)21-11-19(20(12-24)23(27)25-21)15-5-7-16(28-4)8-6-15/h5-11,13,26H,1-4H3,(H,25,27)", "smiles": "COc1ccc(cc1)C2=C(C#N)C(=O)NC(=C2)c3cc(C(C)C)c(O)cc3C"}, {"compound_id": 3256162, "pref_name": "2,2-DIMETHYLHEXANE-1,3-DIOL", "inchikey": "BGQUJDPWPVVEGV-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O2/c1-4-5-7(10)8(2,3)6-9/h7,9-10H,4-6H2,1-3H3", "smiles": "OCC(C)(C)C(O)CCC"}, {"compound_id": 3252919, "pref_name": "N-[4-METHOXY-3-[(1-METHYLPENTYL)AMINO]PHENYL]ACETAMIDE", "inchikey": "KDVBCMHDPJCRBL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24N2O2/c1-5-6-7-11(2)16-14-10-13(17-12(3)18)8-9-15(14)19-4/h8-11,16H,5-7H2,1-4H3,(H,17,18)", "smiles": "O=C(NC1=CC=C(OC)C(=C1)NC(C)CCCC)C"}, {"compound_id": 3453004, "pref_name": "2-[3,5-BIS(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]-5-(2-METHOXYBENZYLIDENE)-1,3-THIAZOL-4(5H)-ONE", "inchikey": "IKHLWZYHBBYMAE-ZVHZXABRSA-N", "inchi": "InChI=1S/C26H19Cl2N3O2S/c1-33-23-5-3-2-4-18(23)14-24-25(32)29-26(34-24)31-22(17-8-12-20(28)13-9-17)15-21(30-31)16-6-10-19(27)11-7-16/h2-14,22H,15H2,1H3/b24-14+", "smiles": "COc1ccccc1\\C=C/2\\SC(=NC2=O)N3N=C(CC3c4ccc(Cl)cc4)c5ccc(Cl)cc5"}, {"compound_id": 3220595, "pref_name": "3-[3-[[[(DIISOPROPYLAMINO)CARBONYL]AMINO]METHYL]-3,5,5-TRIMETHYLCYCLOHEXYL]-1,1-DIISOPROPYLUREA", "inchikey": "AGUUNYAJSFOUSL-UHFFFAOYSA-N", "inchi": "InChI=1/C24H48N4O2/c1-16(2)27(17(3)4)21(29)25-15-24(11)13-20(12-23(9,10)14-24)26-22(30)28(18(5)6)19(7)8/h16-20H,12-15H2,1-11H3,(H,25,29)(H,26,30)", "smiles": "O=C(NCC1(C)CC(NC(=O)N(C(C)C)C(C)C)CC(C)(C)C1)N(C(C)C)C(C)C"}, {"compound_id": 3248188, "pref_name": "1,1,2,2-(4,4',4'',4'''-TETRAGLYCIDYLOXYPHENYL)ETHANE", "inchikey": "HDDQXUDCEIMISH-UHFFFAOYNA-N", "inchi": "InChI=1S/C38H38O8/c1-9-29(39-17-33-21-43-33)10-2-25(1)37(26-3-11-30(12-4-26)40-18-34-22-44-34)38(27-5-13-31(14-6-27)41-19-35-23-45-35)28-7-15-32(16-8-28)42-20-36-24-46-36/h1-16,33-38H,17-24H2/t33-,34-,35-,36+,38-/m0/s1", "smiles": "C(Oc1ccc(cc1)C(C(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1)C1CO1"}, {"compound_id": 3251740, "pref_name": "1,4-DIHYDRO-3H-2-BENZOPYRAN-3-ONE", "inchikey": "ILHLUZUMRJQEAH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2", "smiles": "O=C1Cc2c(CO1)cccc2"}, {"compound_id": 3206741, "pref_name": "ETHYL (E)-O-METHOXYCINNAMATE", "inchikey": "ATAFSLBAINHGTN-CMDGGOBGSA-N", "inchi": "InChI=1/C12H14O3/c1-3-15-12(13)9-8-10-6-4-5-7-11(10)14-2/h4-9H,3H2,1-2H3", "smiles": "O=C(OCC)C=CC=1C=CC=CC1OC"}, {"compound_id": 3256131, "pref_name": "BENZALDEHYDE, 2-IODO-", "inchikey": "WWKKTHALZAYYAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5IO/c8-7-4-2-1-3-6(7)5-9/h1-5H", "smiles": "Ic1c(C=O)cccc1"}, {"compound_id": 2124584, "pref_name": "MEPERIDINE HYDROCHLORIDE", "inchikey": "WCNLCIJMFAJCPX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO2.ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H", "smiles": "CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl"}, {"compound_id": 3223146, "pref_name": "4-[[(1-METHYLHEPTYL)OXY]CARBONYL]PHENYL 4-(HEXYLOXY)BENZOATE", "inchikey": "PLGPDUBTEHIWRH-UHFFFAOYSA-N", "inchi": "InChI=1/C28H38O5/c1-4-6-8-10-12-22(3)32-27(29)23-15-19-26(20-16-23)33-28(30)24-13-17-25(18-14-24)31-21-11-9-7-5-2/h13-20,22H,4-12,21H2,1-3H3", "smiles": "O=C(OC1=CC=C(C=C1)C(=O)OC(C)CCCCCC)C2=CC=C(OCCCCCC)C=C2"}, {"compound_id": 3446327, "pref_name": "N-(3-BENZOYL-4-PHENYLTHIAZOL-2(3H)-YLIDENE)-4-(3-(THIOPHEN-2-YL)-3A,4-DIHYDROINDENO[1,2-C]PYRAZOL-2(3H)-YL)BENZENESULFONAMIDE", "inchikey": "FOFXLQUHNSTOPF-WASYMBJWSA-N", "inchi": "InChI=1S/C36H26N4O3S3/c41-35(25-12-5-2-6-13-25)39-31(24-10-3-1-4-11-24)23-45-36(39)38-46(42,43)28-19-17-27(18-20-28)40-34(32-16-9-21-44-32)30-22-26-14-7-8-15-29(26)33(30)37-40/h1-21,23,30,34H,22H2/b38-36-", "smiles": "O=C(N1\\C(=N\\S(=O)(=O)c2ccc(cc2)N3N=C4C(Cc5ccccc45)C3c6cccs6)\\SC=C1c7ccccc7)c8ccccc8"}, {"compound_id": 3213820, "pref_name": "4-(3-OXOBUTYL)PHENYL PROPIONATE", "inchikey": "NBNZUDHERZHGTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16O3/c1-3-13(15)16-12-8-6-11(7-9-12)5-4-10(2)14/h6-9H,3-5H2,1-2H3", "smiles": "CCC(=O)Oc1ccc(CCC(=O)C)cc1"}, {"compound_id": 3224774, "pref_name": "2,2,4-TRIMETHYL-7-(1,1,3,3-TETRAMETHYLBUTYL)CHROMAN-6-OL", "inchikey": "WPFCIJSORUPKTC-UHFFFAOYSA-N", "inchi": "InChI=1/C20H32O2/c1-13-11-20(7,8)22-17-10-15(16(21)9-14(13)17)19(5,6)12-18(2,3)4/h9-10,13,21H,11-12H2,1-8H3", "smiles": "OC=1C=C2C(OC(C)(C)CC2C)=CC1C(C)(C)CC(C)(C)C"}, {"compound_id": 3255492, "pref_name": "CALCIUM 2-[(2-HYDROXY-6-SULPHONATO-1-NAPHTHYL)AZO]NAPHTHALENESULPHONATE", "inchikey": "ONPJOMROUFBQOP-UHFFFAOYSA-L", "inchi": "InChI=1/C20H14N2O7S2.Ca/c23-18-10-6-13-11-14(30(24,25)26)7-8-15(13)19(18)22-21-17-9-5-12-3-1-2-4-16(12)20(17)31(27,28)29;/h1-11,23H,(H,24,25,26)(H,27,28,29);/q;+2/p-2", "smiles": "[Ca+2].O=S(=O)([O-])C1=CC=C2C(C=CC(O)=C2N=NC=3C=CC=4C=CC=CC4C3S(=O)(=O)[O-])=C1"}, {"compound_id": 3210919, "pref_name": "N2-D-GLUCONOYL-N5-((D-GLUCONOYLAMINO)IMINOMETHYL)-L-ORNITHINE", "inchikey": "VNCUMKMJEPBQEQ-RUGJADPBSA-N", "inchi": "InChI=1S/C18H34N4O14/c23-4-8(25)10(27)12(29)14(31)16(33)21-7(18(35)36)2-1-3-19-6-20-22-17(34)15(32)13(30)11(28)9(26)5-24/h6-15,23-32H,1-5H2,(H,19,20)(H,21,33)(H,22,34)(H,35,36)/t7-,8-,9-,10+,11-,12-,13+,14-,15+/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NNC=NCCC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O"}, {"compound_id": 3249282, "pref_name": "HC RED 3", "inchikey": "GZGZVOLBULPDFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4,9H2", "smiles": "Nc1ccc(NCCO)c(c1)[N+]([O-])=O"}, {"compound_id": 3452713, "pref_name": "4-(4-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)BUTYL)MORPHOLINE TRIHYDROCHLORIDE", "inchikey": "KXLFJWFHRCDSJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H47N3O2.3ClH/c1(3-5-12-24-32-27-13-7-6-8-14-27)2-4-9-15-28-18-20-29(21-19-28)16-10-11-17-30-22-25-31-26-23-30;;;/h6-8,13-14H,1-5,9-12,15-26H2;3*1H", "smiles": "Cl.Cl.Cl.C(CCCCOc1ccccc1)CCCCN2CCN(CCCCN3CCOCC3)CC2"}, {"compound_id": 3436287, "pref_name": "4-BENZYL-6-PHENYL-2-[3-(PHENYL-PIPERZIN-1-YL)-PROPYL]-2H-PYRIDAZIN-3-ONE", "inchikey": "YRQPKSNEKJYRMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H32N4O/c35-30-27(23-25-11-4-1-5-12-25)24-29(26-13-6-2-7-14-26)31-34(30)18-10-17-32-19-21-33(22-20-32)28-15-8-3-9-16-28/h1-9,11-16,24H,10,17-23H2", "smiles": "O=C1N(CCCN2CCN(CC2)c3ccccc3)N=C(C=C1Cc4ccccc4)c5ccccc5"}, {"compound_id": 3219550, "pref_name": "7-CHLORO-1,3-DIHYDRO-5-PHENYL-2-OXO-2H-1,4-BENZODIAZEPIN-3-YL ACETATE", "inchikey": "FYRWUTOZBRWYCS-UHFFFAOYSA-N", "inchi": "InChI=1/C17H13ClN2O3/c1-10(21)23-17-16(22)19-14-8-7-12(18)9-13(14)15(20-17)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,19,22)", "smiles": "O=C(OC1N=C(C=2C=CC=CC2)C=3C=C(Cl)C=CC3NC1=O)C"}, {"compound_id": 3200399, "pref_name": "TAZOLOL", "inchikey": "DREVJBVJBRSSDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2O2S/c1-7(2)11-5-8(12)6-13-9-10-3-4-14-9/h3-4,7-8,11-12H,5-6H2,1-2H3", "smiles": "CC(C)NCC(O)COc1sccn1"}, {"compound_id": 3243576, "pref_name": "3-(4-CHLOROPHENYL) GLUTARATE", "inchikey": "URXVLIVRJJNJII-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)", "smiles": "[O-]C(=O)CC(CC(=O)[O-])c1ccc(Cl)cc1"}, {"compound_id": 3204085, "pref_name": "4-HYDROXY-6-(3-SULPHOANILINO)NAPHTHALENE-2-SULPHONIC ACID", "inchikey": "LSDXXYNYKPLONE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)", "smiles": "Oc1c2cc(Nc3cc(ccc3)S(=O)(=O)O)ccc2cc(c1)S(=O)(=O)O"}, {"compound_id": 3429655, "pref_name": "TRYPTOPHOL", "inchikey": "MBBOMCVGYCRMEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2", "smiles": "OCCc1c[nH]c2ccccc12"}, {"compound_id": 3234411, "pref_name": "ALPHA-KETOADIPIC ACID", "inchikey": "FGSBNBBHOZHUBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)", "smiles": "OC(=O)CCCC(=O)C(O)=O"}, {"compound_id": 3205676, "pref_name": "(IODOMETHYL)TRIMETHYLAMMONIUM IODIDE", "inchikey": "IFVIWWQMNYZYFQ-UHFFFAOYSA-M", "inchi": "InChI=1/C4H11IN.HI/c1-6(2,3)4-5;/h4H2,1-3H3;1H/q+1;/p-1", "smiles": "[I-].IC[N+](C)(C)C"}, {"compound_id": 3215946, "pref_name": "N-ALLYLANILINE", "inchikey": "LQFLWKPCQITJIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2", "smiles": "C=CCNc1ccccc1"}, {"compound_id": 3454753, "pref_name": "(E)-METHYL 2-(2-((2-(2,3-DICHLOROPHENYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "MHBBPELCFUFNKD-NTCAYCPXSA-N", "inchi": "InChI=1S/C23H18Cl2F3N3O4/c1-33-12-15(21(32)34-2)14-7-4-3-6-13(14)11-35-19-10-18(23(26,27)28)30-22(31-19)29-17-9-5-8-16(24)20(17)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b15-12+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3cccc(Cl)c3Cl)n2)C(F)(F)F"}, {"compound_id": 2127276, "pref_name": "MAGNESIUM CHLORIDE", "inchikey": "DHRRIBDTHFBPNG-UHFFFAOYSA-L", "inchi": "InChI=1S/2ClH.Mg.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2", "smiles": "O.O.O.O.O.O.[Cl-].[Cl-].[Mg+2]"}, {"compound_id": 3437301, "pref_name": "2-CHLORO-8-METHYL-3-[3-(4-METHYLTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]QUINOLINE", "inchikey": "CKPIBKBWQTXCRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16ClN3S/c1-10-6-16(23-9-10)15-8-14(21-22-15)13-7-12-5-3-4-11(2)17(12)20-18(13)19/h3-7,9,14,21H,8H2,1-2H3", "smiles": "Cc1csc(c1)C2=NNC(C2)c3cc4cccc(C)c4nc3Cl"}, {"compound_id": 3196706, "pref_name": "2,4-DIMETHYL-3-CYCLOHEXENE-1-CARBOXALDEHYDE", "inchikey": "MZZRKEIUNOYYDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h5-6,8-9H,3-4H2,1-2H3", "smiles": "CC1C=C(C)CCC1C=O"}, {"compound_id": 3207525, "pref_name": "BUTYL 4-(1,1-DIMETHYLETHYL)CYCLOHEXANECARBOXYLATE", "inchikey": "JAJKHHAYOBZFSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H28O2/c1-5-6-11-17-14(16)12-7-9-13(10-8-12)15(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13+", "smiles": "CCCCOC(=O)C1CCC(CC1)C(C)(C)C"}, {"compound_id": 3261594, "pref_name": "S-2-[4-(3-METHYL-2-THIENYL)PHENYL]PROPIONIC ACID", "inchikey": "DTOPKPBTCXKNFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2S/c1-9-7-8-17-13(9)12-5-3-11(4-6-12)10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16)", "smiles": "Cc1ccsc1c1ccc(cc1)C(C)C(=O)O"}, {"compound_id": 3257265, "pref_name": "1,2-ETHANEDIAMINE, N,N'-BIS[2-(DIMETHYLAMINO)ETHYL]-N,N'-DIMETHYL-", "inchikey": "DWFKOMDBEKIATP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H30N4/c1-13(2)7-9-15(5)11-12-16(6)10-8-14(3)4/h7-12H2,1-6H3", "smiles": "CN(C)CCN(C)CCN(C)CCN(C)C"}, {"compound_id": 3459390, "pref_name": "N1-(5-METHYL-6A,10A-DIHYDRO-5H-INDOLO[2,3-B]QUINOLIN-11-YL)BUTANE-1,4-DIAMINE", "inchikey": "LVJPHLHZQKQFET-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4/c1-24-17-11-5-3-9-15(17)19(22-13-7-6-12-21)18-14-8-2-4-10-16(14)23-20(18)24/h2-5,8-11,14,16,22H,6-7,12-13,21H2,1H3", "smiles": "CN1C2=NC3C=CC=CC3C2=C(NCCCCN)c4ccccc14"}, {"compound_id": 3452790, "pref_name": "(Z)-4-(2-(4-(METHYLSULFONYL)PHENYL)-1-PHENYLNON-1-ENYL)PHENYL ACETATE", "inchikey": "LOMJZDAYSOUQHW-FLWNBWAVSA-N", "inchi": "InChI=1S/C30H34O4S/c1-4-5-6-7-11-14-29(24-17-21-28(22-18-24)35(3,32)33)30(25-12-9-8-10-13-25)26-15-19-27(20-16-26)34-23(2)31/h8-10,12-13,15-22H,4-7,11,14H2,1-3H3/b30-29-", "smiles": "CCCCCCC\\C(=C(/c1ccccc1)\\c2ccc(OC(=O)C)cc2)\\c3ccc(cc3)S(=O)(=O)C"}, {"compound_id": 3460957, "pref_name": "1-BENZYL-2-PHENYL-4,5-DIHYDRO-1H-IMIDAZOLE", "inchikey": "XECZPMLUVPEPKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15/h1-10H,11-13H2", "smiles": "C(N1CCN=C1c2ccccc2)c3ccccc3"}, {"compound_id": 3233942, "pref_name": "D-ARABINO-2-HEXULOSONIC ACID, METHYL ESTER", "inchikey": "KPHIBLNUVRGOGU-WDCZJNDASA-N", "inchi": "InChI=1S/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3/t3-,4-,5+/m1/s1", "smiles": "COC(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO"}, {"compound_id": 3202016, "pref_name": "CLIPROFEN", "inchikey": "NLGUJWNOGYWZBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClO3S/c1-8(14(17)18)9-4-5-10(11(15)7-9)13(16)12-3-2-6-19-12/h2-8H,1H3,(H,17,18)", "smiles": "CC(C(O)=O)c1ccc(c(Cl)c1)C(=O)c2sccc2"}, {"compound_id": 2320834, "pref_name": "DIPHENYLPYRALINE", "inchikey": "OWQUZNMMYNAXSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3", "smiles": "CN1CCC(OC(c2ccccc2)c2ccccc2)CC1"}, {"compound_id": 3447656, "pref_name": "AJUGATANSIN B1", "inchikey": "FDAGNZHAXHRETJ-JEDVORESSA-N", "inchi": "InChI=1S/C29H42O10/c1-7-16(2)26(34)39-21(20-11-25(33)35-13-20)12-27(6)17(3)10-24(38-19(5)31)28(14-36-18(4)30)22(27)8-9-23(32)29(28)15-37-29/h11,16-17,21-24,32H,7-10,12-15H2,1-6H3/t16-,17+,21-,22+,23-,24-,27-,28-,29+/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@@H]1CC[C@H](O)[C@]23CO3)C4=CC(=O)OC4"}, {"compound_id": 3204030, "pref_name": "LAURYL ISOBUTYRATE", "inchikey": "LDPLLPONRGVDGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h15H,4-14H2,1-3H3", "smiles": "CCCCCCCCCCCCOC(=O)C(C)C"}, {"compound_id": 3262040, "pref_name": "BENZOIC ACID, 2,4-DIMETHYL-", "inchikey": "BKYWPNROPGQIFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)", "smiles": "Cc1cc(C)c(cc1)C(=O)O"}, {"compound_id": 3252995, "pref_name": "2-(((2-METHYL-5-NITROPHENYL)SULPHONYL)AMINO)BENZOIC ACID", "inchikey": "HTZHIPSYUAFAFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O6S/c1-9-6-7-10(16(19)20)8-13(9)23(21,22)15-12-5-3-2-4-11(12)14(17)18/h2-8,15H,1H3,(H,17,18)", "smiles": "Cc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)Nc1c(cccc1)C(=O)O"}, {"compound_id": 3224690, "pref_name": "DEHYDROXYZYLEUTON", "inchikey": "CKVDCQYUEYONIA-ZETCQYMHSA-N", "inchi": "InChI=1S/C11H12N2OS/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)15-10/h2-7H,1H3,(H3,12,13,14)/t7-/m0/s1", "smiles": "C[C@@H](c1cc2ccccc2s1)NC(=N)O"}, {"compound_id": 3245598, "pref_name": "(4S)-6-CHLORO-4-(2-CYCLOPROPYLETHYNYL)-4-(TRIFLUOROMETHYL)-1,3,4-TRIHYDROQUINAZOLIN-2-ONE", "inchikey": "JJWJSIAJLBEMEN-ZDUSSCGKSA-N", "inchi": "InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)/t13-/m0/s1", "smiles": "FC(F)(F)[C@]1(NC(=O)Nc2ccc(Cl)cc12)C#CC3CC3"}, {"compound_id": 3243920, "pref_name": "5-METHOXYBENZOTHIAZOLE-2(3H)-THIONE", "inchikey": "JDPITNFDYXOKRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NOS2/c1-10-5-2-3-7-6(4-5)9-8(11)12-7/h2-4H,1H3,(H,9,11)", "smiles": "COc1cc2c(sc(=S)[nH]2)cc1"}, {"compound_id": 3459949, "pref_name": "N-(4-(N-((3-(3-CHLOROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "XTKLYYHEGCRQOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19ClN4O4S/c1-15(29)26-17-9-11-19(12-10-17)33(31,32)25-14-22-27-21-8-3-2-7-20(21)23(30)28(22)18-6-4-5-16(24)13-18/h2-13,25H,14H2,1H3,(H,26,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4cccc(Cl)c4"}, {"compound_id": 3240747, "pref_name": "PHTHALIDE", "inchikey": "WNZQDUSMALZDQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2", "smiles": "O=C1OCc2ccccc12"}, {"compound_id": 3237933, "pref_name": "[GLY1,D-ASP3]MC-RHAR", "inchikey": "OFONZIYCWCBBSK-QTEMMPDJSA-N", "inchi": "InChI=1S/C48H73N13O12/c1-27(23-28(2)37(73-6)24-31-13-8-7-9-14-31)17-18-32-29(3)41(65)59-35(45(69)70)19-20-40(64)61(5)30(4)42(66)55-26-39(63)57-34(16-12-22-54-48(51)52)44(68)60-36(46(71)72)25-38(62)56-33(43(67)58-32)15-10-11-21-53-47(49)50/h7-9,13-14,17-18,23,28-29,32-37H,4,10-12,15-16,19-22,24-26H2,1-3,5-6H3,(H,55,66)(H,56,62)(H,57,63)(H,58,67)(H,59,65)(H,60,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,27-23+/t28-,29-,32-,33-,34-,35+,36+,37-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3434204, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(METHYLSULFINYL)-5-(2,2,2-TRICHLORO-1-ETHOXYETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "OTLXPEMVBKJHBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl5F3N4O2S/c1-3-30-14(15(19,20)21)26-13-12(31(2)29)10(6-25)27-28(13)11-8(17)4-7(5-9(11)18)16(22,23)24/h4-5,14,26H,3H2,1-2H3", "smiles": "CCOC(Nc1c([S+](C)[O-])c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)C(Cl)(Cl)Cl"}, {"compound_id": 3259109, "pref_name": "PENTASODIUM 5-[[6-AMINO-1-HYDROXY-3-SULPHONATO-5-[(3-SULPHONATOPHENYL)AZO]-2-NAPHTHYL]AZO]-6-METHOXY-8-[[7-SULPHONATO-4-[(3-SULPHONATOPHENYL)AZO]NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "VOBGHAVLAYSSBT-UHFFFAOYSA-I", "inchi": "InChI=1/C43H31N9O17S5.5Na/c1-69-38-21-37(49-48-36-15-14-35(28-10-8-26(18-31(28)36)72(60,61)62)47-45-22-4-2-6-24(16-22)70(54,55)56)32-19-27(73(63,64)65)9-11-29(32)41(38)51-52-42-39(74(66,67)68)20-33-30(43(42)53)12-13-34(44)40(33)50-46-23-5-3-7-25(17-23)71(57,58)59;;;;;/h2-21,53H,44H2,1H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC=3C=C(OC)C(N=NC=4C(O)=C5C=CC(N)=C(N=NC6=CC=CC(=C6)S(=O)(=O)[O-])C5=CC4S(=O)(=O)[O-])=C7C=CC(=CC37)S(=O)(=O)[O-])C=8C=C(C=CC28)S(=O)(=O)[O-])C1"}, {"compound_id": 3234350, "pref_name": "UNDECANOIC ACID, 1,2,3-PROPANETRIYL ESTER", "inchikey": "MBXVIRZWSHICAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H68O6/c1-4-7-10-13-16-19-22-25-28-34(37)40-31-33(42-36(39)30-27-24-21-18-15-12-9-6-3)32-41-35(38)29-26-23-20-17-14-11-8-5-2/h33H,4-32H2,1-3H3", "smiles": "CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC"}, {"compound_id": 3244557, "pref_name": "2,4-DICHLORO-6,7-DIMETHOXYQUINAZOLINE", "inchikey": "DGHKCBSVAZXEPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Cl2N2O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(12)14-9(5)11/h3-4H,1-2H3", "smiles": "COc1c(OC)cc2c(Cl)nc(Cl)nc2c1"}, {"compound_id": 2123092, "pref_name": "ATORVASTATIN CALCIUM", "inchikey": "FQCKMBLVYCEXJB-MNSAWQCASA-L", "inchi": "InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1", "smiles": "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]"}, {"compound_id": 3223832, "pref_name": "1,4-DICHLORO-2-(4-NITROPHENOXY)BENZENE", "inchikey": "UKGBFXVWMSJQQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl2NO3/c13-8-1-6-11(14)12(7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H", "smiles": "[O-][N+](=O)c1ccc(Oc2c(Cl)ccc(Cl)c2)cc1"}, {"compound_id": 3440100, "pref_name": "5-BENZOYL-4-(3,5-DIMETHOXYPHENYL)-6-METHYL-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE", "inchikey": "LLVJEUXUHNHKQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O4/c1-12-17(19(23)13-7-5-4-6-8-13)18(22-20(24)21-12)14-9-15(25-2)11-16(10-14)26-3/h4-11,18H,1-3H3,(H2,21,22,24)", "smiles": "COc1cc(OC)cc(c1)C2NC(=O)NC(=C2C(=O)c3ccccc3)C"}, {"compound_id": 3197493, "pref_name": "1,5-DIMETHYLNAPHTHALENE", "inchikey": "SDDBCEWUYXVGCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3", "smiles": "Cc1cccc2c(C)cccc12"}, {"compound_id": 3426974, "pref_name": "5-(4-BROMOPHENYL)-1-(2,4-DICHLOROPHENYL)-N-(2-HYDROXYETHYL)-4-METHYL-1H-PYRAZOLE-3-CARBOXAMIDE ", "inchikey": "BKACBKGNKYLDDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16BrCl2N3O2/c1-11-17(19(27)23-8-9-26)24-25(16-7-6-14(21)10-15(16)22)18(11)12-2-4-13(20)5-3-12/h2-7,10,26H,8-9H2,1H3,(H,23,27)", "smiles": "Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Br)cc3)C(=O)NCCO"}, {"compound_id": 3232121, "pref_name": "BUTANOIC ANHYDRIDE", "inchikey": "YHASWHZGWUONAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3", "smiles": "CCCC(=O)OC(=O)CCC"}, {"compound_id": 3437097, "pref_name": "(S)-2-(1-CARBOXY-N-(4-(2-(METHYLSULFONAMIDO)-3-OXO-3-(PENTYLAMINO)PROPYL)PHENYL)FORMAMIDO)BENZOIC ACID", "inchikey": "PQXSKTVYGVEMNK-IBGZPJMESA-N", "inchi": "InChI=1S/C24H29N3O8S/c1-3-4-7-14-25-21(28)19(26-36(2,34)35)15-16-10-12-17(13-11-16)27(22(29)24(32)33)20-9-6-5-8-18(20)23(30)31/h5-6,8-13,19,26H,3-4,7,14-15H2,1-2H3,(H,25,28)(H,30,31)(H,32,33)/t19-/m0/s1", "smiles": "CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(=O)O)c2ccccc2C(=O)O)NS(=O)(=O)C"}, {"compound_id": 3249239, "pref_name": "SODIUM 2,5-DICHLORO-4-[4-[[5-[(ETHYLPHENYLAMINO)SULPHONYL]-O-TOLYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE", "inchikey": "BCPRZMBBZVMNDU-UHFFFAOYSA-M", "inchi": "InChI=1/C25H23Cl2N5O6S2.Na/c1-4-31(17-8-6-5-7-9-17)39(34,35)18-11-10-15(2)21(12-18)28-29-24-16(3)30-32(25(24)33)22-13-20(27)23(14-19(22)26)40(36,37)38;/h5-14,24H,4H2,1-3H3,(H,36,37,38);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2C)S(=O)(=O)N(C=3C=CC=CC3)CC)C4=CC(Cl)=C(C=C4Cl)S(=O)(=O)[O-]"}, {"compound_id": 3231033, "pref_name": "TRANS-HEX-2-ENE", "inchikey": "RYPKRALMXUUNKS-HWKANZROSA-N", "inchi": "InChI=1/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3", "smiles": "CCCC=CC"}, {"compound_id": 3437131, "pref_name": "3-(5-((1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YLTHIO)-N-(2,6-DIMETHYLPHENYL)PROPANAMIDE", "inchikey": "JFZRUMNCYSNJCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N6O2S/c1-13-6-5-7-14(2)19(13)21-17(27)10-11-29-20-24-23-18(28-20)12-26-16-9-4-3-8-15(16)22-25-26/h3-9H,10-12H2,1-2H3,(H,21,27)", "smiles": "Cc1cccc(C)c1NC(=O)CCSc2oc(Cn3nnc4ccccc34)nn2"}, {"compound_id": 3444778, "pref_name": "N-(4-CHLOROPHENYL)-2-(3-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)ACETAMIDE", "inchikey": "YDXIDVMLHSYVGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16ClN5O2/c1-11-9-12(2)23(20-11)15-7-8-17(25)22(21-15)10-16(24)19-14-5-3-13(18)4-6-14/h3-9H,10H2,1-2H3,(H,19,24)", "smiles": "Cc1cc(C)n(n1)C2=NN(CC(=O)Nc3ccc(Cl)cc3)C(=O)C=C2"}, {"compound_id": 3237096, "pref_name": "TRISODIUM 5-(ACETYLAMINO)-4-HYDROXY-3-[[4-[[[2-METHOXY-5-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]CARBONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "SHYRGBKFDOFNBB-UHFFFAOYSA-K", "inchi": "InChI=1/C28H26N4O16S4.3Na/c1-15(33)29-22-14-20(50(38,39)40)11-17-12-24(51(41,42)43)26(27(34)25(17)22)32-31-18-5-3-16(4-6-18)28(35)30-21-13-19(7-8-23(21)47-2)49(36,37)10-9-48-52(44,45)46;;;/h3-8,11-14,34H,9-10H2,1-2H3,(H,29,33)(H,30,35)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C(NC1=CC(=CC=C1OC)S(=O)(=O)CCOS(=O)(=O)[O-])C2=CC=C(N=NC=3C(O)=C4C(C=C(C=C4NC(=O)C)S(=O)(=O)[O-])=CC3S(=O)(=O)[O-])C=C2"}, {"compound_id": 3215039, "pref_name": "[ADMADDA5,DHA7]MC\u2010LR", "inchikey": "OXEWVIJLTMFSCK-RJPWZEGISA-N", "inchi": "InChI=1S/C49H72N10O13/c1-25(2)22-37-46(67)59-40(48(70)71)29(6)42(63)56-35(16-13-21-52-49(50)51)45(66)55-34(18-17-26(3)23-27(4)38(72-32(9)60)24-33-14-11-10-12-15-33)28(5)41(62)57-36(47(68)69)19-20-39(61)53-30(7)43(64)54-31(8)44(65)58-37/h10-12,14-15,17-18,23,25,27-29,31,34-38,40H,7,13,16,19-22,24H2,1-6,8-9H3,(H,53,61)(H,54,64)(H,55,66)(H,56,63)(H,57,62)(H,58,65)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,26-23+/t27-,28-,29-,31+,34-,35-,36+,37-,38-,40+/m0/s1", "smiles": "CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O"}, {"compound_id": 3234288, "pref_name": "METHYL A-D-XYLOPYRANOSIDE", "inchikey": "ZBDGHWFPLXXWRD-MOJAZDJTSA-N", "inchi": "InChI=1/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3", "smiles": "OC1COC(OC)C(O)C1O"}, {"compound_id": 3459726, "pref_name": "6-AMINO-1-(4-FLUOROPHENYL)-4-(THIOPHEN-2-YL)-3-(TRIFLUOROMETHYL)-1,4-DIHYDROPYRANO[2,3-C]PYRAZOLE-5-CAROBONITRILE", "inchikey": "MJGAOCHWWOXRER-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10F4N4OS/c19-9-3-5-10(6-4-9)26-17-14(15(25-26)18(20,21)22)13(12-2-1-7-28-12)11(8-23)16(24)27-17/h1-7,13H,24H2", "smiles": "NC1=C(C#N)C(c2cccs2)c3c(O1)n(nc3C(F)(F)F)c4ccc(F)cc4"}, {"compound_id": 3237104, "pref_name": "CYCLOPROPANECARBONYL CHLORIDE, 3-(2-CHLORO-3,3,3-TRIFLUORO-1-PROPEN-1-YL)-2,2-DIMETHYL-", "inchikey": "ABALMDTULZCSTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9Cl2F3O/c1-8(2)4(6(8)7(11)15)3-5(10)9(12,13)14/h3-4,6H,1-2H3", "smiles": "CC1(C)C(C=C(Cl)C(F)(F)F)C1C(Cl)=O"}, {"compound_id": 3441626, "pref_name": "N-(5-HEXYLTHIAZOL-2-YL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "UVDALQPHIXZJNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4OS2/c1-3-4-5-6-7-10-8-14-13(19-10)15-12(18)11-9(2)16-17-20-11/h8H,3-7H2,1-2H3,(H,14,15,18)", "smiles": "CCCCCCc1cnc(NC(=O)c2snnc2C)s1"}, {"compound_id": 3256247, "pref_name": "ETHYL (CYANOMETHYL)CARBAMATE", "inchikey": "AHGQESFVDCNOGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8N2O2/c1-2-9-5(8)7-4-3-6/h2,4H2,1H3,(H,7,8)", "smiles": "CCOC(=O)NCC#N"}, {"compound_id": 3196058, "pref_name": "CARBAZILQUINONE", "inchikey": "SHHKQEUPHAENFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)", "smiles": "COC(COC(N)=O)C1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)C"}, {"compound_id": 3440659, "pref_name": "PROPYL ISOTHIOCYANATE", "inchikey": "KKASGUHLXWAKEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3", "smiles": "CCCN=C=S"}, {"compound_id": 3206970, "pref_name": "BUQUINOLATE", "inchikey": "LVVXOXRUTDAKFE-UHFFFAOYSA-N", "inchi": "InChI=1/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)", "smiles": "O=C(OCC)C1=CN=C2C=C(OCC(C)C)C(OCC(C)C)=CC2=C1O"}, {"compound_id": 3242136, "pref_name": "9-OCTADECENOIC ACID, 12-(ACETYLOXY)-, BUTYL ESTER, (9Z,12R)-", "inchikey": "BEWFIPLBFJGWSR-SSZFMOIBSA-N", "inchi": "InChI=1S/C24H44O4/c1-4-6-8-15-18-23(28-22(3)25)19-16-13-11-9-10-12-14-17-20-24(26)27-21-7-5-2/h13,16,23H,4-12,14-15,17-21H2,1-3H3/b16-13-/t23-/m1/s1", "smiles": "CCCCCC[C@H](CC=C/CCCCCCCC(=O)OCCCC)OC(C)=O"}, {"compound_id": 3232479, "pref_name": "THANITE", "inchikey": "IXEVGHXRXDBAOB-GBIKHYSHSA-N", "inchi": "InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1", "smiles": "CC1(C)[C@@H]2CC[C@]1(C)[C@H](C2)OC(=O)CSC#N"}, {"compound_id": 3460712, "pref_name": "6,8-DIBROMO-3-(4-(5-(4-METHOXYPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBONYL)PHENYL)-2METHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "ANFQGDHSESUQKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H24Br2N4O3/c1-19-35-30-26(16-23(33)17-27(30)34)32(40)37(19)24-12-8-22(9-13-24)31(39)38-29(21-10-14-25(41-2)15-11-21)18-28(36-38)20-6-4-3-5-7-20/h3-17,29H,18H2,1-2H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)N4C(=Nc5c(Br)cc(Br)cc5C4=O)C)c6ccccc6"}, {"compound_id": 3235110, "pref_name": "(2R,6R)-2-METHYL-6-(1E)-1-PROPEN-1-YLPIPERIDINE (PINIDINE)", "inchikey": "CXQRNYIKPJXYLU-ZHBVTVBMSA-N", "inchi": "InChI=1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m1/s1", "smiles": "C/C=C/[C@H]1CCC[C@H](N1)C"}, {"compound_id": 3219693, "pref_name": "2,4-OCTADIENAL", "inchikey": "DVVATNQISMINCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3", "smiles": "CCCC=CC=CC=O"}, {"compound_id": 3227244, "pref_name": "TAZAROTENE", "inchikey": "OGQICQVSFDPSEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3", "smiles": "CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1"}, {"compound_id": 3259821, "pref_name": "1,1'-ISOSEBACOYLBIS(2-ETHYLAZIRIDINE)", "inchikey": "AHHONKNNDPIASR-UHFFFAOYSA-N", "inchi": "InChI=1/C18H32N2O2/c1-3-15-13-19(15)17(21)11-9-7-5-6-8-10-12-18(22)20-14-16(20)4-2/h15-16H,3-14H2,1-2H3", "smiles": "O=C(N1CC1CC)CCCCCCCCC(=O)N2CC2CC"}, {"compound_id": 3445155, "pref_name": "(2S)-4-METHYL-2-(2,3,4,5-TETRAACETOXY-6-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYLOXY)HEXYLIDENEAMINO)PENTANOIC ACID", "inchikey": "QXKOCPNVIAVKSR-ALNKRRHASA-N", "inchi": "InChI=1S/C34H43NO13/c1-18(2)13-28(33(40)41)35-16-29(45-20(4)36)31(47-22(6)38)32(48-23(7)39)30(46-21(5)37)17-44-34(42)19(3)24-9-10-26-15-27(43-8)12-11-25(26)14-24/h9-12,14-16,18-19,28-32H,13,17H2,1-8H3,(H,40,41)/b35-16+/t19?,28-,29?,30?,31?,32?/m0/s1", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)\\C=N\\[C@@H](CC(C)C)C(=O)O"}, {"compound_id": 3219670, "pref_name": "MONO-SEC-BUTYL PHTHALATE", "inchikey": "USZVTXIEQADBGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-3-8(2)16-12(15)10-7-5-4-6-9(10)11(13)14/h4-8H,3H2,1-2H3,(H,13,14)", "smiles": "CCC(C)OC(=O)c1ccccc1C(O)=O"}, {"compound_id": 3210339, "pref_name": "1,2,4-TRIAZOLO[4,3-A][1,3,5]TRIAZINE-3,5,7-TRIAMINE", "inchikey": "KMZCSSCUBKHIJS-UHFFFAOYSA-N", "inchi": "InChI=1/C4H6N8/c5-1-8-2(6)12-3(7)10-11-4(12)9-1/h(H2,7,10)(H4,5,6,8,9,11)", "smiles": "N=1N=C(N)N2C1N=C(N=C2N)N"}, {"compound_id": 3259000, "pref_name": "(-)-HEXACONAZOLE", "inchikey": "STMIIPIFODONDC-CQSZACIVSA-N", "inchi": "InChI=1/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t14-/s2", "smiles": "CCCC[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl"}, {"compound_id": 3220616, "pref_name": "BIDISOMIDE", "inchikey": "GTEPPJFJSNSNIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34ClN3O2/c1-17(2)26(18(3)27)16-12-22(21(24)28,19-9-5-6-10-20(19)23)11-15-25-13-7-4-8-14-25/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3,(H2,24,28)", "smiles": "CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c2ccccc2Cl)C(C)=O"}, {"compound_id": 3219343, "pref_name": "TIN BIS(2-ETHYLHEXANOATE)", "inchikey": "UHWHOFACAGMBHK-UHFFFAOYSA-L", "inchi": "InChI=1/2C8H16O2.Sn.2H/c2*1-3-5-6-7(4-2)8(9)10;;;/h2*7H,3-6H2,1-2H3,(H,9,10);;;/q;;+2;;/p-2", "smiles": "[SnH2++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O"}, {"compound_id": 3227278, "pref_name": "N-BENZYLOXYCARBONYL-L-HISTIDINE", "inchikey": "WCOJOHPAKJFUDF-LBPRGKRZSA-N", "inchi": "InChI=1/C14H15N3O4/c18-13(19)12(6-11-7-15-9-16-11)17-14(20)21-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8H2,(H,15,16)(H,17,20)(H,18,19)", "smiles": "O=C(O)C(NC(=O)OCC=1C=CC=CC1)CC=2N=CNC2"}, {"compound_id": 3451613, "pref_name": "4-METHYL-5-ACETYL-2-[(2-PHENYL-1,3-THIAZOLO-4-METHYLIDEN-N-ACETYL-HYDRAZINYL]-1,3-SELENAZOLE", "inchikey": "BAFITNYUTSYFND-DJKKODMXSA-N", "inchi": "InChI=1S/C18H16N4O2SSe/c1-11-16(12(2)23)26-18(20-11)22(13(3)24)19-9-15-10-25-17(21-15)14-7-5-4-6-8-14/h4-10H,1-3H3/b19-9+", "smiles": "CC(=O)N(\\N=C\\c1csc(n1)c2ccccc2)C3=NC(=C([Se]3)C(=O)C)C"}, {"compound_id": 3212510, "pref_name": "NAPROANILIDE", "inchikey": "LVKTWOXHRYGDMM-UHFFFAOYNA-N", "inchi": "InChI=1S/C19H17NO2/c1-14(19(21)20-17-9-3-2-4-10-17)22-18-12-11-15-7-5-6-8-16(15)13-18/h2-14H,1H3,(H,20,21)/t14-/m0/s1", "smiles": "CC(Oc1cc2ccccc2cc1)C(=O)Nc1ccccc1"}, {"compound_id": 3196467, "pref_name": "2-ISOBUTYL-2-ISOPROPYL-1,3-DIMETHOXYPROPANE", "inchikey": "RGHIYOCUMCUWAQ-UHFFFAOYSA-N", "smiles": "C(C(C)C)C(COC)(COC)C(C)C"}, {"compound_id": 3442111, "pref_name": "METOMINOSTROBIN", "inchikey": "HIIRDDUVRXCDBN-OBGWFSINSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccccc2"}, {"compound_id": 3225638, "pref_name": "[1,1'-BIPHENYL]-2,5-DIOL, 2'-CHLORO-", "inchikey": "XRKJFSFMYUQOSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9ClO2/c13-11-4-2-1-3-9(11)10-7-8(14)5-6-12(10)15/h1-7,14-15H", "smiles": "Oc1cc(c(O)cc1)c1c(Cl)cccc1"}, {"compound_id": 3453160, "pref_name": "N-(5-BROMO-2-FLUOROBENZYLIDENE)-3-(5-(5-BROMO-2-FLUOROPHENYL)-1,2,4-OXADIAZOL-3-YL)-3,4-DIHYDRO-2HCHROMEN-2-AMINE", "inchikey": "VWWYETWAMCZVJJ-XKJRVUDJSA-N", "inchi": "InChI=1S/C24H15Br2F2N3O2/c25-15-5-7-19(27)14(9-15)12-29-23-18(10-13-3-1-2-4-21(13)32-23)22-30-24(33-31-22)17-11-16(26)6-8-20(17)28/h1-9,11-12,18,23H,10H2/b29-12+", "smiles": "Fc1ccc(Br)cc1\\C=N\\C2Oc3ccccc3CC2c4noc(n4)c5cc(Br)ccc5F"}, {"compound_id": 3460440, "pref_name": "2,2,2-TRIFLUORO-N-(6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)PYRIDIN-3-YL)ACETAMIDE", "inchikey": "PHGGOPRTNZWZHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11F3N2O4/c1-9-6-15(23)26-13-7-11(3-4-12(9)13)25-14-5-2-10(8-21-14)22-16(24)17(18,19)20/h2-8H,1H3,(H,22,24)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)C(F)(F)F)cn3)ccc12"}, {"compound_id": 3256031, "pref_name": "HEXACOSANE", "inchikey": "HMSWAIKSFDFLKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3", "smiles": "C(CCCCCCCCCCCCC)CCCCCCCCCCCC"}, {"compound_id": 3246773, "pref_name": "ISOPROPYLIDENEDI-P-PHENYLENE BIS(2-NITROBENZENESULPHONATE)", "inchikey": "DZANUCWHWPTNPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22N2O10S2/c1-27(2,19-11-15-21(16-12-19)38-40(34,35)25-9-5-3-7-23(25)28(30)31)20-13-17-22(18-14-20)39-41(36,37)26-10-6-4-8-24(26)29(32)33/h3-18H,1-2H3", "smiles": "CC(C)(c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1"}, {"compound_id": 3258226, "pref_name": "4-PYRIDINECARBOXYLIC ACID 1-OXIDE", "inchikey": "QCWTWMJMLSKQCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)", "smiles": "C1=C[N+](=CC=C1C(=O)O)[O-]"}, {"compound_id": 3200703, "pref_name": "3,5-DIIODOSALICYLALDEHYDE", "inchikey": "MYWSBJKVOUZCIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4I2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H", "smiles": "Oc1c(C=O)cc(I)cc1I"}, {"compound_id": 3458006, "pref_name": "2-((4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)AMINO)NICOTINIC ACID", "inchikey": "TXSMMUPJYBUPRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13N3O3/c1-9-7-14(20)19-13-8-10(4-5-11(9)13)18-15-12(16(21)22)3-2-6-17-15/h2-8H,1H3,(H,17,18)(H,19,20)(H,21,22)", "smiles": "CC1=CC(=O)Nc2cc(Nc3ncccc3C(=O)O)ccc12"}, {"compound_id": 3432799, "pref_name": "SID494233 ", "inchikey": "KXLQQFWERKUYLC-XVNBXDOJSA-N", "inchi": "InChI=1S/C15H11ClO3/c16-11-4-8-15(19)13(9-11)14(18)7-3-10-1-5-12(17)6-2-10/h1-9,17,19H/b7-3+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2cc(Cl)ccc2O)cc1"}, {"compound_id": 2126734, "pref_name": "FLORBETAPIR", "inchikey": "YNDIAUKFXKEXSV-NSCUHMNNSA-N", "inchi": "InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+", "smiles": "CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1"}, {"compound_id": 3214734, "pref_name": "CARBONIC DIHYDRAZIDE, 2,2'-DIPHENYL-", "inchikey": "KSPIHGBHKVISFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)", "smiles": "O=C(NNc1ccccc1)NNc1ccccc1"}, {"compound_id": 3235371, "pref_name": "5-OXO-N,N-DIPENTYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "PVKBSNQSHLPBAK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28N2O2/c1-3-5-7-11-17(12-8-6-4-2)15(19)13-9-10-14(18)16-13/h13H,3-12H2,1-2H3,(H,16,18)", "smiles": "CCCCCN(CCCCC)C(=O)C1CCC(=O)N1"}, {"compound_id": 3448413, "pref_name": "ETHYL 2-(N-(DIPHENYLPHOSPHOROTHIOYL)-P,P-DIPHENYLPHOSPHORIMIDOYLTHIO)PROPANOATE", "inchikey": "UYYSENKQZIDMFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29NO2P2S2/c1-3-32-29(31)24(2)36-34(27-20-12-6-13-21-27,28-22-14-7-15-23-28)30-33(35,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h4-24H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)SP(=NP(=S)(c1ccccc1)c2ccccc2)(c3ccccc3)c4ccccc4"}, {"compound_id": 2126694, "pref_name": "FENOLDOPAM", "inchikey": "TVURRHSHRRELCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2", "smiles": "Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1"}, {"compound_id": 3457378, "pref_name": "(S)-2-(1-HYDROXY-BUT-2-YLAMINO)-6-[3-(5-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE", "inchikey": "CFVOEIRDSYTLGT-SFHVURJKSA-N", "inchi": "InChI=1S/C22H26N8O/c1-4-6-18(31)27-22-28-20(19-21(29-22)30(13-25-19)14(2)3)26-17-8-5-7-15(9-17)16-10-23-12-24-11-16/h5,7-14,18,31H,4,6H2,1-3H3,(H2,26,27,28,29)/t18-/m0/s1", "smiles": "CCC[C@H](O)Nc1nc(Nc2cccc(c2)c3cncnc3)c4ncn(C(C)C)c4n1"}, {"compound_id": 3243838, "pref_name": "4,5-DIHYDRO-2-(3-NITROPHENYL)-1H-IMIDAZOLE", "inchikey": "YSCJJOXSVFNSPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3O2/c13-12(14)8-3-1-2-7(6-8)9-10-4-5-11-9/h1-3,6H,4-5H2,(H,10,11)", "smiles": "[O-][N+](=O)c1cccc(c1)C1=NCCN1"}, {"compound_id": 3243545, "pref_name": "ACRYLANILIDE, 4'-HYDROXY-", "inchikey": "POVITWJTUUJBNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO2/c1-2-9(12)10-7-3-5-8(11)6-4-7/h2-6,11H,1H2,(H,10,12)", "smiles": "Oc1ccc(NC(=O)C=C)cc1"}, {"compound_id": 3452119, "pref_name": "4-ISOPROPYLPHENYL 1-BENZYL-5-(4-METHYLPHENYL)-1HPYRAZOLE-3-CARBOXYLATE", "inchikey": "QWRQZHCUYFDDBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N2O2/c1-19(2)22-13-15-24(16-14-22)31-27(30)25-17-26(23-11-9-20(3)10-12-23)29(28-25)18-21-7-5-4-6-8-21/h4-17,19H,18H2,1-3H3", "smiles": "CC(C)c1ccc(OC(=O)c2cc(c3ccc(C)cc3)n(Cc4ccccc4)n2)cc1"}, {"compound_id": 3439182, "pref_name": "N-(4-((3-(BENZYLTHIO)-5-BUTYL-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "QZKOUVUQAAFPGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H28N8OS/c1-2-3-13-25-30-33-28(38-19-21-9-5-4-6-10-21)36(25)18-20-14-16-22(17-15-20)29-27(37)24-12-8-7-11-23(24)26-31-34-35-32-26/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,37)(H,31,32,34,35)", "smiles": "CCCCc1nnc(SCc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3429757, "pref_name": "1-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)-4-FLUOROPIPERIDINE ", "inchikey": "ZXDPSDQILHPHKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20BrClFNO/c20-16-3-6-19(24-13-14-1-4-17(21)5-2-14)15(11-16)12-23-9-7-18(22)8-10-23/h1-6,11,18H,7-10,12-13H2", "smiles": "FC1CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1"}, {"compound_id": 3234577, "pref_name": "MC-LL", "inchikey": "GLDUYXHQWLQPRR-JKUQGWAOSA-N", "inchi": "InChI=1S/C49H73N7O12/c1-26(2)22-37-46(62)51-35(19-18-28(5)24-29(6)39(68-12)25-34-16-14-13-15-17-34)30(7)42(58)52-36(48(64)65)20-21-40(57)56(11)33(10)45(61)50-32(9)44(60)54-38(23-27(3)4)47(63)55-41(49(66)67)31(8)43(59)53-37/h13-19,24,26-27,29-32,35-39,41H,10,20-23,25H2,1-9,11-12H3,(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,64,65)(H,66,67)/b19-18+,28-24+/t29-,30-,31-,32+,35-,36+,37-,38-,39-,41+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3244503, "pref_name": "ETHYL METHACRYLATE", "inchikey": "SUPCQIBBMFXVTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3", "smiles": "CCOC(=O)C(C)=C"}, {"compound_id": 3225943, "pref_name": "C8 ALCOHOL, PREDOMINATELY LINEAR, 11 EO", "inchikey": "DCFCLDNEPIQOKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H62O12/c1-2-3-4-5-6-7-9-32-11-13-34-15-17-36-19-21-38-23-25-40-27-29-42-30-28-41-26-24-39-22-20-37-18-16-35-14-12-33-10-8-31/h31H,2-30H2,1H3", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3451393, "pref_name": "4-(4-CHLOROBENZYLIDENE)-2-(1-(6-METHOXYNAPHTHALEN-2-YL)ETHYL)OXAZOL-5(4H)-ONE", "inchikey": "FTQRQQVUYKMZSH-SRZZPIQSSA-N", "inchi": "InChI=1S/C23H18ClNO3/c1-14(16-5-6-18-13-20(27-2)10-7-17(18)12-16)22-25-21(23(26)28-22)11-15-3-8-19(24)9-4-15/h3-14H,1-2H3/b21-11+", "smiles": "COc1ccc2cc(ccc2c1)C(C)C3=N\\C(=C\\c4ccc(Cl)cc4)\\C(=O)O3"}, {"compound_id": 3453515, "pref_name": "(Z)-METHYL 4-(3-((4R,5S,E)-5-HYDROXY-4-METHYLHEX-2-ENYL)PHENYL)-3-METHYLBUT-2-ENOATE", "inchikey": "VQSHUKAVMYZJNC-PIRBUOMWSA-N", "inchi": "InChI=1S/C19H26O3/c1-14(12-19(21)22-4)11-18-10-6-9-17(13-18)8-5-7-15(2)16(3)20/h5-7,9-10,12-13,15-16,20H,8,11H2,1-4H3/b7-5+,14-12-/t15-,16+/m1/s1", "smiles": "COC(=O)\\C=C(\\C)/Cc1cccc(C\\C=C\\[C@@H](C)[C@H](C)O)c1"}, {"compound_id": 3455759, "pref_name": "(+/-)-REL-(1S,3AS,4R,6AR)-1-(5-(BENZO[D][1,3]DIOXOL-5-YLMETHOXY)-2-METHOXYPHENYL)-4-(2,6-DIMETHOXYPHENOXY)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "SXEJMOVJCZZUSX-CZECKZAGSA-N", "inchi": "InChI=1S/C29H30O10/c1-31-21-10-8-18(34-13-17-7-9-22-25(11-17)38-16-37-22)12-19(21)26-20-14-35-28(29(20,30)15-36-26)39-27-23(32-2)5-4-6-24(27)33-3/h4-12,20,26,28,30H,13-16H2,1-3H3/t20-,26-,28-,29-/m1/s1", "smiles": "COc1cccc(OC)c1O[C@H]2OC[C@@H]3[C@H](OC[C@]23O)c4cc(OCc5ccc6OCOc6c5)ccc4OC"}, {"compound_id": 3452098, "pref_name": "2-(3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)-3-(3-MERCAPTO-5-((NAPHTHALEN-2-YLOXY)METHYL)-4H-1,2,4-TRIAZOL-4-YL)THIAZOLIDIN-4-ONE", "inchikey": "LPIQOTUKCBUYOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19FN6O2S2/c26-18-8-5-16(6-9-18)23-20(12-27-29-23)24-32(22(33)14-36-24)31-21(28-30-25(31)35)13-34-19-10-7-15-3-1-2-4-17(15)11-19/h1-12,24H,13-14H2,(H,27,29)(H,30,35)", "smiles": "Fc1ccc(cc1)c2n[nH]cc2C3SCC(=O)N3n4c(S)nnc4COc5ccc6ccccc6c5"}, {"compound_id": 2322403, "pref_name": "PHYSOSTIGMINE SALICYLATE", "inchikey": "HZOTZTANVBDFOF-PBCQUBLHSA-N", "inchi": "InChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/m1./s1", "smiles": "CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O"}, {"compound_id": 3215576, "pref_name": "1,1'-(METHYLPHOSPHINYLIDENE)BIS[2-METHYLAZIRIDINE]", "inchikey": "DEBOZTDUTRZWOG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15N2OP/c1-6-4-8(6)11(3,10)9-5-7(9)2/h6-7H,4-5H2,1-3H3", "smiles": "O=P(N1CC1C)(N2CC2C)C"}, {"compound_id": 3437911, "pref_name": "N-(2-METHOXY-4-NITROPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "GNPCXTZMHINXLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13N3O4S/c1-22-13-9-11(18(20)21)7-8-12(13)16-15(23)17-14(19)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,19,23)", "smiles": "COc1cc(ccc1NC(=S)NC(=O)c2ccccc2)[N+](=O)[O-]"}, {"compound_id": 3261406, "pref_name": "4-NITROCHALCONE", "inchikey": "WDZGGAFMGIOIQS-DHZHZOJOSA-N", "inchi": "InChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+", "smiles": "[O-][N+](=O)c1ccc(/C=C/C(=O)c2ccccc2)cc1"}, {"compound_id": 3449555, "pref_name": "2,2-DICHLORO-N-(1-(4-CHLOROPHENYL)ETHYL)-1-PHENYLCYCLOPROPANECARBOXAMIDE", "inchikey": "NVXNDEOFVXDGNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl3NO/c1-12(13-7-9-15(19)10-8-13)22-16(23)17(11-18(17,20)21)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,23)", "smiles": "CC(NC(=O)C1(CC1(Cl)Cl)c2ccccc2)c3ccc(Cl)cc3"}, {"compound_id": 3203372, "pref_name": "3-(1H-PYRROL-1-YLMETHYL)PYRIDINE", "inchikey": "PJVWPGGKILHMKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h1-8H,9H2", "smiles": "C(n1cccc1)c1cccnc1"}, {"compound_id": 3252721, "pref_name": "3-METHYLPENTYL 2-METHYLBUTYRATE", "inchikey": "OGFNJVCHDZQOND-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-5-9(3)7-8-13-11(12)10(4)6-2/h9-10H,5-8H2,1-4H3", "smiles": "O=C(OCCC(C)CC)C(C)CC"}, {"compound_id": 3437875, "pref_name": "6-(2-CHLOROBENZYLOXY)-[1,2,4]TRIAZOLO[1,5-A]QUINAZOLINE", "inchikey": "DEWWEEAZVYBGRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN4O/c17-13-5-2-1-4-11(13)9-22-15-7-3-6-14-12(15)8-18-16-19-10-20-21(14)16/h1-8,10H,9H2", "smiles": "Clc1ccccc1COc2cccc3c2cnc4ncnn34"}, {"compound_id": 3251416, "pref_name": "ISONICOTINALDEHYDE OXIME", "inchikey": "OFYLBLSSPQTTHT-VMPITWQZSA-N", "inchi": "InChI=1/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H", "smiles": "ON=CC=1C=CN=CC1"}, {"compound_id": 2126505, "pref_name": "DOPAMINE", "inchikey": "VYFYYTLLBUKUHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2", "smiles": "NCCc1ccc(O)c(O)c1"}, {"compound_id": 3210838, "pref_name": "[2A,5\u00df(S*)]-2,6,10,10-TETRAMETHYL-1-OXASPIRO[4.5]DECAN-6-OL", "inchikey": "LJOISVFAMDWVFA-KGYLQXTDSA-N", "inchi": "InChI=1S/C13H24O2/c1-10-6-9-13(15-10)11(2,3)7-5-8-12(13,4)14/h10,14H,5-9H2,1-4H3/t10-,12+,13-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(O1)C(C)(C)CCC[C@]2(C)O"}, {"compound_id": 3228432, "pref_name": "PROP-2-YNYL 2-CYANOACRYLATE", "inchikey": "UVTYYXOSOUBFIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO2/c1-3-4-10-7(9)6(2)5-8/h1H,2,4H2", "smiles": "C=C(C#N)C(=O)OCC#C"}, {"compound_id": 3216004, "pref_name": "1-([1,1'-BIPHENYL]-4-YLOXY)-3,3-DIMETHYL-1-(1H-1,2,4-TRIAZOL-1-YL)BUTAN-2-ONE", "inchikey": "UKZCPXGKCGMLBY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,19H,1-3H3", "smiles": "O=C(C(OC=1C=CC(=CC1)C=2C=CC=CC2)N3N=CN=C3)C(C)(C)C"}, {"compound_id": 3438469, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 2,4-DINITROBENZOATE", "inchikey": "UUDPRLRTAHNBAK-PVXIVEMSSA-N", "inchi": "InChI=1S/C17H22N2O6/c1-10(2)13-6-4-11(3)8-16(13)25-17(20)14-7-5-12(18(21)22)9-15(14)19(23)24/h5,7,9-11,13,16H,4,6,8H2,1-3H3/t11-,13+,16-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3234578, "pref_name": "N,N''-(4-METHYL-M-PHENYLENE)BIS[N'-OCTADECADIENYLUREA]", "inchikey": "FFTKJZTYOCRSOA-UHFFFAOYSA-N", "inchi": "InChI=1/C45H76N4O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-46-44(50)48-42-37-36-41(3)43(40-42)49-45(51)47-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-40H,4-29H2,1-3H3,(H2,46,48,50)(H2,47,49,51)", "smiles": "O=C(NC=CC=CCCCCCCCCCCCCCC)NC1=CC=C(C(=C1)NC(=O)NC=CC=CCCCCCCCCCCCCCC)C"}, {"compound_id": 3437965, "pref_name": "ETHYL 3-(2,4-DIMETHOXYPHENYL)-2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)ACRYLATE", "inchikey": "LAUGQICWJQFAAM-LFVJCYFKSA-N", "inchi": "InChI=1S/C29H27NO7S/c1-4-36-28(32)24(16-20-9-14-23(34-2)17-25(20)35-3)19-7-12-22(13-8-19)37-21-10-5-18(6-11-21)15-26-27(31)30-29(33)38-26/h5-14,16-17,26H,4,15H2,1-3H3,(H,30,31,33)/b24-16+", "smiles": "CCOC(=O)\\C(=C\\c1ccc(OC)cc1OC)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 2133113, "pref_name": "CETYLPYRIDINIUM CHLORIDE", "inchikey": "NFCRBQADEGXVDL-UHFFFAOYSA-M", "inchi": "InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1", "smiles": "CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]"}, {"compound_id": 3449244, "pref_name": "4-ACETOXY-2-ETHYL-6-FLUORO-3-METHYLQUINOLINE", "inchikey": "MRIVBHZSBLWDDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14FNO2/c1-4-12-8(2)14(18-9(3)17)11-7-10(15)5-6-13(11)16-12/h5-7H,4H2,1-3H3", "smiles": "CCc1nc2ccc(F)cc2c(OC(=O)C)c1C"}, {"compound_id": 3259893, "pref_name": "(S)-4-AMINO-5-[(2-(1H-IMIDAZOL-4-YL)ETHYL)AMINO]-5-OXOPENTANOIC ACID", "inchikey": "FLEVPMVPMJVEDN-QMMMGPOBSA-N", "inchi": "InChI=1S/C10H16N4O3/c11-8(1-2-9(15)16)10(17)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,17)(H,15,16)", "smiles": "C1=C(NC=N1)CCNC(=O)C(CCC(=O)O)N"}, {"compound_id": 3207228, "pref_name": "3-AMINO-2-BENZOPYRONE", "inchikey": "QWZHDKGQKYEBKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7NO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H,10H2", "smiles": "Nc1cc2c(oc1=O)cccc2"}, {"compound_id": 3449295, "pref_name": "4-(2-CHLORO-4-HEXYLPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "NQGLMYSHLUWVAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22ClF2NO/c1-2-3-4-5-7-14-10-11-15(16(22)12-14)19-13-26-21(25-19)20-17(23)8-6-9-18(20)24/h6,8-12,19H,2-5,7,13H2,1H3", "smiles": "CCCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(Cl)c1"}, {"compound_id": 3235911, "pref_name": "ETHYL ETHYLCARBAMATE", "inchikey": "GZXSDYYWLZERLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO2/c1-3-6-5(7)8-4-2/h3-4H2,1-2H3,(H,6,7)", "smiles": "CCNC(=O)OCC"}, {"compound_id": 3215846, "pref_name": "4-(2-HYDROXY-2-PROPYL)CYCLOHEXENE-1-METHYL ACETATE", "inchikey": "JMAPFTCRWRSIHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O3/c1-9(13)7-11-3-5-12(6-4-11)8-15-10(2)14/h5,9,11,13H,3-4,6-8H2,1-2H3", "smiles": "CC(O)CC1CCC(=CC1)COC(C)=O"}, {"compound_id": 3209812, "pref_name": "N,N-DIBUTYLETHYLENEDIAMINE", "inchikey": "PWNDYKKNXVKQJO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H24N2/c1-3-5-8-12(10-7-11)9-6-4-2/h3-11H2,1-2H3", "smiles": "CCCCN(CCN)CCCC"}, {"compound_id": 3458982, "pref_name": "3-(4-(TRIFLUOROMETHYL)BENZYLSULFONYL)-N-(4-FLUOROBENZYLIDENE)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4H-1,2,4-TRIAZOLE-4-AMINE", "inchikey": "CXDQMRGBGKBCKO-IPBVOBEMSA-N", "inchi": "InChI=1S/C23H19F4N5O2S2/c1-14(2)19-12-35-21(29-19)20-30-31-22(32(20)28-11-15-5-9-18(24)10-6-15)36(33,34)13-16-3-7-17(8-4-16)23(25,26)27/h3-12,14H,13H2,1-2H3/b28-11+", "smiles": "CC(C)c1csc(n1)c2nnc(n2\\N=C\\c3ccc(F)cc3)S(=O)(=O)Cc4ccc(cc4)C(F)(F)F"}, {"compound_id": 3232134, "pref_name": "DODECA-4,8-DIENE-1,12-DIAMINE", "inchikey": "OUGLNWBGUSNCLT-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h3-6H,1-2,7-14H2", "smiles": "NCCCC=CCCC=CCCCN"}, {"compound_id": 3205322, "pref_name": "(R)-3-(PYRROLIDIN-2-YL)PYRIDINE", "inchikey": "MYKUKUCHPMASKF-SECBINFHSA-N", "inchi": "InChI=1/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2", "smiles": "C1CN[C@H](C1)c2cccnc2"}, {"compound_id": 3212539, "pref_name": "PENTATETRACONTAFLUORO-22-IODODOCOSANE", "inchikey": "XEPZXQWMUFPPFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22F45I/c23-1(24,3(27,28)5(31,32)7(35,36)9(39,40)11(43,44)13(47,48)15(51,52)17(55,56)19(59,60)21(63,64)65)2(25,26)4(29,30)6(33,34)8(37,38)10(41,42)12(45,46)14(49,50)16(53,54)18(57,58)20(61,62)22(66,67)68", "smiles": "FC(I)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3218648, "pref_name": "DIBENZO[A,I]CARBAZOLE", "inchikey": "IUILSTHMSGDSHQ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H13N/c1-3-7-15-13(5-1)9-11-17-18-12-10-14-6-2-4-8-16(14)20(18)21-19(15)17/h1-12,21H", "smiles": "C=1C=CC2=C(C1)C=CC=3C=4C=CC=5C=CC=CC5C4NC23"}, {"compound_id": 3433035, "pref_name": "(E)-3,7-DIMETHYLOCTA-2,6-DIENYL 2,6-DIFLUOROBENZOATE", "inchikey": "DCRNWHSATSVXGC-JLHYYAGUSA-N", "inchi": "InChI=1S/C17H20F2O2/c1-12(2)6-4-7-13(3)10-11-21-17(20)16-14(18)8-5-9-15(16)19/h5-6,8-10H,4,7,11H2,1-3H3/b13-10+", "smiles": "CC(=CCC\\C(=C\\COC(=O)c1c(F)cccc1F)\\C)C"}, {"compound_id": 3253942, "pref_name": "HYDROXYETHYL IMIDAZOLIDINONE", "inchikey": "HBAIZGPCSAAFSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10N2O2/c8-4-3-7-2-1-6-5(7)9/h8H,1-4H2,(H,6,9)", "smiles": "OCCN1CCNC1=O"}, {"compound_id": 3427159, "pref_name": "METHYL 1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-1H-BENZO[D]IMIDAZOLE-6-CARBOXYLATE ", "inchikey": "SKZZRBRUHRIAGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N6O2/c1-3-4-9-25-28-23-15-14-20(27(34)35-2)16-24(23)33(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26-29-31-32-30-26/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30,31,32)", "smiles": "CCCCc1nc2ccc(cc2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)C(=O)OC"}, {"compound_id": 3430542, "pref_name": "ISOSTRYCHNOPENTAMINE", "inchikey": "MHIOYLXTHAIJLU-FVHQJPTNSA-N", "inchi": "InChI=1S/C35H47N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h5-6,8-9,11-12,21-22,26,28-30,34,36-37,41H,4,7,10,13-20H2,1-3H3/t21-,22-,26?,28-,29-,30-,34?/m0/s1", "smiles": "CC[C@H]1CN2CCC3C(Nc4c3ccc(O)c4[C@@H]5CCCN5C)[C@@H]2C[C@@H]1C[C@@H]6N(C)CCc7c6[nH]c8ccccc78"}, {"compound_id": 3459340, "pref_name": "6-((1-(3-(4-FLUOROBENZYLOXY)PHENYL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-6H-INDOLO[2,3-B]QUINOXALINE", "inchikey": "LYYQBGHAFMTOTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H21FN6O/c31-21-14-12-20(13-15-21)19-38-24-7-5-6-23(16-24)37-18-22(34-35-37)17-36-28-11-4-1-8-25(28)29-30(36)33-27-10-3-2-9-26(27)32-29/h1-16,18H,17,19H2", "smiles": "Fc1ccc(COc2cccc(c2)n3cc(Cn4c5ccccc5c6nc7ccccc7nc46)nn3)cc1"}, {"compound_id": 2128554, "pref_name": "TRIMIPRAMINE", "inchikey": "ZSCDBOWYZJWBIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3", "smiles": "CC(CN(C)C)CN1c2ccccc2CCc2ccccc21"}, {"compound_id": 3205431, "pref_name": "SILVER PERFLUOROOCTANOATE", "inchikey": "HXWHIGAHMKKVBV-UHFFFAOYSA-M", "inchi": "InChI=1S/C8HF15O2.Ag/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);/q;+1/p-1", "smiles": "[Ag+].[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3234019, "pref_name": "2,5-DIMETHYLHYDROQUINONE", "inchikey": "GPASWZHHWPVSRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4,9-10H,1-2H3", "smiles": "Cc1cc(O)c(C)cc1O"}, {"compound_id": 3235098, "pref_name": "1,1'-BIPHENYL, ETHYL-", "inchikey": "DLMYHUARHITGIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14/c1-2-12-8-6-7-11-14(12)13-9-4-3-5-10-13/h3-11H,2H2,1H3", "smiles": "CCc1c(cccc1)c1ccccc1"}, {"compound_id": 3254193, "pref_name": "DIBUTYLTIN DILAURATE", "inchikey": "UKLDJPRMSDWDSL-UHFFFAOYSA-L", "inchi": "InChI=1S/2C12H24O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-4-2;/h2*2-11H2,1H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2", "smiles": "CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC"}, {"compound_id": 3253995, "pref_name": "CEMADOTIN", "inchikey": "LSIZJZZMXCWHBR-IIZANFQQSA-N", "inchi": "InChI=1S/C35H56N6O5/c1-22(2)28(36-7)34(45)40-20-14-18-27(40)33(44)41(32(43)26-17-13-19-39(26)21-25-15-11-10-12-16-25)35(46)29(23(3)4)37-31(42)30(24(5)6)38(8)9/h10-12,15-16,22-24,26-30,36H,13-14,17-21H2,1-9H3,(H,37,42)/t26-,27-,28-,29-,30-/m0/s1", "smiles": "CN[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N(C(=O)[C@@H]2CCCN2Cc3ccccc3)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C"}, {"compound_id": 3431904, "pref_name": "BENZOPHENONE-THIOSEMICARBAZONE", "inchikey": "VIDYVRMUWBNYCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N3S/c15-14(18)17-16-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H3,15,17,18)", "smiles": "NC(=S)NN=C(c1ccccc1)c2ccccc2"}, {"compound_id": 3246191, "pref_name": "PIKROMYCIN/AMAROMYCIN", "inchikey": "UZQBOFAUUTZOQE-VSLWXVDYSA-N", "inchi": "InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1", "smiles": "CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O"}, {"compound_id": 3434198, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(ETHYLSULFINYL)-5-(2,2,2-TRICHLORO-1-PROPOXYETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "VXGOSGXIMTZYST-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl5F3N4O2S/c1-3-5-32-16(17(21,22)23)28-15-14(33(31)4-2)12(8-27)29-30(15)13-10(19)6-9(7-11(13)20)18(24,25)26/h6-7,16,28H,3-5H2,1-2H3", "smiles": "CCCOC(Nc1c([S+]([O-])CC)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)C(Cl)(Cl)Cl"}, {"compound_id": 3448248, "pref_name": "5-METHYL-2-(TRANS-3-FURANACRYLOYL)-3(2H)-ISOXAZOLONE", "inchikey": "LGXSHPBVXMMQQX-NSCUHMNNSA-N", "inchi": "InChI=1S/C11H9NO4/c1-8-6-11(14)12(16-8)10(13)3-2-9-4-5-15-7-9/h2-7H,1H3/b3-2+", "smiles": "CC1=CC(=O)N(O1)C(=O)\\C=C\\c2cocc2"}, {"compound_id": 3250957, "pref_name": "TRANS-1,2-DICHLOROCYCLOHEXANE", "inchikey": "GZEZIBFVJYNETN-PHDIDXHHSA-N", "inchi": "InChI=1S/C6H10Cl2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4H2/t5-,6+", "smiles": "ClC1CCCCC1Cl"}, {"compound_id": 3217277, "pref_name": "BENZO[B]THIOPHEN-4(5H)-ONE, 6,7-DIHYDRO-", "inchikey": "GJEKNELSXNSYAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2", "smiles": "O=C1CCCc2c1ccs2"}, {"compound_id": 3438249, "pref_name": "3,5-DI(BIPHENYL-4-YL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "PSPKQQMSWOZWMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H26N2/c1-4-10-25(11-5-1)27-16-20-29(21-17-27)32-24-33(35(34-32)31-14-8-3-9-15-31)30-22-18-28(19-23-30)26-12-6-2-7-13-26/h1-23,33H,24H2", "smiles": "C1C(N(N=C1c2ccc(cc2)c3ccccc3)c4ccccc4)c5ccc(cc5)c6ccccc6"}, {"compound_id": 3430468, "pref_name": "SPATHULENOL", "inchikey": "FRMCCTDTYSRUBE-BGPZULBFSA-N", "inchi": "InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1", "smiles": "CC1(C)[C@@H]2CCC(=C)[C@@H]3CC[C@](C)(O)[C@H]3[C@H]12"}, {"compound_id": 3258455, "pref_name": "DESOXYANISOIN", "inchikey": "SICBLYCPRWNHHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O3/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10H,11H2,1-2H3", "smiles": "COc1ccc(CC(=O)c2ccc(OC)cc2)cc1"}, {"compound_id": 3232713, "pref_name": "SODIUM 2-[3-[[8-(BENZOYLAMINO)-2-HYDROXY-1-NAPHTHYL]AZO]-4-HYDROXYBENZOYL]BENZOATE", "inchikey": "AYDUFQGPKICQQQ-UHFFFAOYSA-M", "inchi": "InChI=1/C31H21N3O6.Na/c35-25-15-14-20(29(37)21-10-4-5-11-22(21)31(39)40)17-24(25)33-34-28-26(36)16-13-18-9-6-12-23(27(18)28)32-30(38)19-7-2-1-3-8-19;/h1-17,35-36H,(H,32,38)(H,39,40);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C=1C=CC=CC1C(=O)C2=CC=C(O)C(N=NC3=C(O)C=CC4=CC=CC(NC(=O)C=5C=CC=CC5)=C43)=C2"}, {"compound_id": 3193063, "pref_name": "PENTOXYL", "inchikey": "XBAVGYMDOXCWQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O3/c1-3-4(2-9)5(10)8-6(11)7-3/h9H,2H2,1H3,(H2,7,8,10,11)", "smiles": "Cc1c(CO)c(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3218789, "pref_name": "BIS(DICHLOROPROPYL) FORMAL", "inchikey": "QODLOKFYXBIIRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12Cl4O2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h6-7H,1-5H2", "smiles": "C(COCOCCC(Cl)Cl)C(Cl)Cl"}, {"compound_id": 3244201, "pref_name": "TREPTILAMINE", "inchikey": "XXFPAPPEFJYBHA-CZIZESTLSA-N", "inchi": "InChI=1S/C20H27NO/c1-3-21(4-2)10-11-22-20(14-8-6-5-7-9-14)18-15-12-16-17(13-15)19(16)18/h5-9,15-17,19H,3-4,10-13H2,1-2H3/b20-18+", "smiles": "CCN(CC)CCOC(/c1ccccc1)=C/2C3CC4C(C3)C24;[H+].[Cl-].CCN(CC)CCOC(/c1ccccc1)=C/2C3CC4C(C3)C24"}, {"compound_id": 3438803, "pref_name": "(S)-1-((R)-2-((S)-1-HYDROXY-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-TERT-PENTYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "QWRBYXRWVMZOIS-RDBSUJKOSA-N", "inchi": "InChI=1S/C18H33N3O5/c1-5-7-9-12(14(22)16(24)20-26)17(25)21-11-8-10-13(21)15(23)19-18(3,4)6-2/h12-14,22,26H,5-11H2,1-4H3,(H,19,23)(H,20,24)/t12-,13+,14+/m1/s1", "smiles": "CCCC[C@H]([C@H](O)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)CC"}, {"compound_id": 3202618, "pref_name": "TRIBUTYL PHOSPHATE", "inchikey": "STCOOQWBFONSKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3", "smiles": "CCCCOP(=O)(OCCCC)OCCCC"}, {"compound_id": 3218529, "pref_name": "TRIS(3-ISOPROPYLPHENYL) PHOSPHATE", "inchikey": "HZZVNABLNATHQO-UHFFFAOYSA-N", "inchi": "InChI=1/C27H33O4P/c1-19(2)22-10-7-13-25(16-22)29-32(28,30-26-14-8-11-23(17-26)20(3)4)31-27-15-9-12-24(18-27)21(5)6/h7-21H,1-6H3", "smiles": "O=P(OC1=CC=CC(=C1)C(C)C)(OC2=CC=CC(=C2)C(C)C)OC3=CC=CC(=C3)C(C)C"}, {"compound_id": 3259361, "pref_name": "ETHYL O-METHYLSULPHONYLACETOHYDROXAMATE", "inchikey": "KQCBSWBQAXTILK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19NO4S/c1-6-17-12(5)14-18-19(15,16)13-10(3)7-9(2)8-11(13)4/h7-8H,6H2,1-5H3", "smiles": "O=S(=O)(ON=C(OCC)C)C=1C(=CC(=CC1C)C)C"}, {"compound_id": 3123090, "pref_name": "DIVARASIB", "inchikey": "ZRBPIAWWRPFDPY-IRXDYDNUSA-N", "inchi": "InChI=1S/C29H32ClF4N7O2/c1-5-21(42)40-9-10-41(16(3)13-40)27-18-12-19(30)22(26-23(29(32,33)34)15(2)11-20(35)36-26)24(31)25(18)37-28(38-27)43-14-17-7-6-8-39(17)4/h5,11-12,16-17H,1,6-10,13-14H2,2-4H3,(H2,35,36)/t16-,17-/m0/s1", "smiles": "C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1"}, {"compound_id": 2128471, "pref_name": "TIOTROPIUM", "inchikey": "LERNTVKEWCAPOY-DZZGSBJMSA-N", "inchi": "InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+", "smiles": "C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12"}, {"compound_id": 3256926, "pref_name": "4',5'-DIBROMO-3',6'-DIHYDROXY-2',7'-DIMETHYLSPIRO(ISOBENZOFURAN-1(3H),9'-(9H)XANTHENE)-3-ONE", "inchikey": "KCHVZEAMZOXQJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14Br2O5/c1-9-7-13-19(15(23)17(9)25)28-20-14(8-10(2)18(26)16(20)24)22(13)12-6-4-3-5-11(12)21(27)29-22/h3-8,25-26H,1-2H3", "smiles": "Cc1cc2c(Oc3c(cc(C)c(O)c3Br)C32OC(=O)c2c3cccc2)c(Br)c1O"}, {"compound_id": 3234676, "pref_name": "\u00df-PHENYL-\u00df-ALANINE", "inchikey": "UJOYFRCOTPUKAK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)", "smiles": "O=C(O)CC(N)C=1C=CC=CC1"}, {"compound_id": 3231991, "pref_name": "2-(2-BUTOXYETHOXY)ETHYL THIOCYANATE", "inchikey": "JVGPVVUTUMQJKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H17NO2S/c1-2-3-4-11-5-6-12-7-8-13-9-10/h2-8H2,1H3", "smiles": "CCCCOCCOCCSC#N"}, {"compound_id": 2319899, "pref_name": "MIRIDESAP", "inchikey": "HZLAWYIBLZNRFZ-VXGBXAGGSA-N", "inchi": "InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1", "smiles": "O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O"}, {"compound_id": 3434031, "pref_name": "METHYL 6-(3-PHENYLPROPANOYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "KNUMPKNQJKLXKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18N2O3/c1-28-23(27)17-10-6-12-19-22(17)25-18-11-5-9-16(21(18)24-19)20(26)14-13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3", "smiles": "COC(=O)c1cccc2nc3c(cccc3nc12)C(=O)CCc4ccccc4"}, {"compound_id": 3458391, "pref_name": "1-(4-(4-BROMOPHENYL)THIAZOL-2-YL)-5-(2,6-DIFLUOROPHENYL)-3-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "LUOQQOGUXWXDPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16BrF2N3S/c25-17-11-9-16(10-12-17)21-14-31-24(28-21)30-22(23-18(26)7-4-8-19(23)27)13-20(29-30)15-5-2-1-3-6-15/h1-12,14,22H,13H2", "smiles": "Fc1cccc(F)c1C2CC(=NN2c3nc(cs3)c4ccc(Br)cc4)c5ccccc5"}, {"compound_id": 3430414, "pref_name": "PHAEANTHINE", "inchikey": "WVTKBKWTSCPRNU-LOYHVIPDSA-N", "inchi": "InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m1/s1", "smiles": "COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34"}, {"compound_id": 3222407, "pref_name": "2,5-DIBROMO-3-METHYLPYRIDINE", "inchikey": "LIMXEVCFAUTBCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Br2N/c1-4-2-5(7)3-9-6(4)8/h2-3H,1H3", "smiles": "Cc1cc(Br)cnc1Br"}, {"compound_id": 3234305, "pref_name": "CINNAMIC ACID, MONOAMIDE WITH PIPERAZINE-1-ETHYLAMINE", "inchikey": "ZBDXFZXQRLMJNH-VOTSOKGWSA-N", "inchi": "InChI=1S/C15H21N3O/c19-15(7-6-14-4-2-1-3-5-14)17-10-13-18-11-8-16-9-12-18/h1-7,16H,8-13H2,(H,17,19)/b7-6+", "smiles": "O=C(NCCN1CCNCC1)C=CC1=CC=CC=C1"}, {"compound_id": 3457417, "pref_name": "3-(2,5-DIMETHOXYPHENYL)-N'-(4-NITROBENZYLIDENE)ACRYLOHYDRAZIDE", "inchikey": "TUJCUHAUSYAMOX-VNOMIQDESA-N", "inchi": "InChI=1S/C18H17N3O5/c1-25-16-8-9-17(26-2)14(11-16)5-10-18(22)20-19-12-13-3-6-15(7-4-13)21(23)24/h3-12H,1-2H3,(H,20,22)/b10-5+,19-12+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)N\\N=C\\c2ccc(cc2)[N+](=O)[O-])c1"}, {"compound_id": 3230180, "pref_name": "TRITYL CHLORIDE", "inchikey": "JBWKIWSBJXDJDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15Cl/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "smiles": "ClC(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": 3262078, "pref_name": "TEFLUTHRIN METABOLITE II", "inchikey": "PJCSTULKVNHEGW-UHFFFAOYSA-N", "smiles": "CC1=C(C(=C(CO)C(=C1F)F)F)F"}, {"compound_id": 3259046, "pref_name": "ETHYL 3-(DIETHYLAMINO)PROPIONATE", "inchikey": "QDISKADULUYVBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19NO2/c1-4-10(5-2)8-7-9(11)12-6-3/h4-8H2,1-3H3", "smiles": "CCOC(=O)CCN(CC)CC"}, {"compound_id": 3441188, "pref_name": "METHYL 2,5-DIMETHOXYBENZOATE", "inchikey": "AKAPOSLZQKGWGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c1-12-7-4-5-9(13-2)8(6-7)10(11)14-3/h4-6H,1-3H3", "smiles": "COC(=O)c1cc(OC)ccc1OC"}, {"compound_id": 3209181, "pref_name": "C11-ALKYL TRIMETHYL AMMONIUM", "inchikey": "QDUATGYYXKDLEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H32N/c1-5-6-7-8-9-10-11-12-13-14-15(2,3)4/h5-14H2,1-4H3/q+1", "smiles": "CCCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 3201516, "pref_name": "4-METHYL-DELTA-3-TETRAHYDROPHTHALIC ANHYDRIDE", "inchikey": "MWSKJDNQKGCKPA-UHFFFAOYNA-N", "inchi": "InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h4,6-7H,2-3H2,1H3/t6-,7+/m0/s1", "smiles": "CC1=CC2C(CC1)C(=O)OC2=O"}, {"compound_id": 3229600, "pref_name": "DISODIUM 7-[(4-AMINOBENZOYL)AMINO]-4-HYDROXY-3-[[4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "QKXHVVHWIWQWCB-UHFFFAOYSA-L", "inchi": "InChI=1/C29H22N6O8S2.2Na/c30-19-3-1-17(2-4-19)29(37)31-23-11-14-25-18(15-23)16-26(45(41,42)43)27(28(25)36)35-34-21-7-5-20(6-8-21)32-33-22-9-12-24(13-10-22)44(38,39)40;;/h1-16,36H,30H2,(H,31,37)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])C=C3)C2O)S(=O)(=O)[O-])C5=CC=C(N)C=C5"}, {"compound_id": 2321829, "pref_name": "MK-6186", "inchikey": "FZBAOOQVQXATRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)", "smiles": "N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2cnn3Cc2n[nH]c3ncccc23)c1"}, {"compound_id": 3247322, "pref_name": "N-METHYL-2,2,2-TRIFLUOROACETAMIDE", "inchikey": "IQNHBUQSOSYAJU-UHFFFAOYSA-N", "inchi": "InChI=1/C3H4F3NO/c1-7-2(8)3(4,5)6/h1H3,(H,7,8)", "smiles": "O=C(NC)C(F)(F)F"}, {"compound_id": 3232832, "pref_name": "PHOSPHINECARBOXYLIC ACID, DIETHOXY-, ETHYL ESTER, OXIDE", "inchikey": "NOJFJZZMRDSOLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15O5P/c1-4-10-7(8)13(9,11-5-2)12-6-3/h4-6H2,1-3H3", "smiles": "CCOC(=O)P(=O)(OCC)OCC"}, {"compound_id": 3258492, "pref_name": "CYTIDINE 3'-MONOPHOSPHATE", "inchikey": "UOOOPKANIPLQPU-XVFCMESISA-L", "inchi": "InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2", "smiles": "O=C1N=C(N)C=CN1C2OC(CO)C(OP(=O)([O-])[O-])C2O"}, {"compound_id": 3245417, "pref_name": "3-NITROPHENYLACETYLENE", "inchikey": "JOUOQPWPDONKKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H", "smiles": "[O-][N+](=O)c1cccc(c1)C#C"}, {"compound_id": 3244480, "pref_name": "ETHYL 8-ETHYL-5,8-DIHYDRO-2-METHOXY-5-OXOPYRIDO(2,3-D)PYRIMIDINE-6-CARBOXYLATE", "inchikey": "KDQDRZOROIKCCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O4/c1-4-16-7-9(12(18)20-5-2)10(17)8-6-14-13(19-3)15-11(8)16/h6-7H,4-5H2,1-3H3", "smiles": "CCOC(=O)c1cn(CC)c2nc(OC)ncc2c1=O"}, {"compound_id": 3429009, "pref_name": "SID79320 ", "inchikey": "SPMLMLQATWNZEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)", "smiles": "ClCc1nc2ccccc2[nH]1"}, {"compound_id": 3237045, "pref_name": "ACETIC ACID, PHENOXY-, 3-METHYLBUTYL ESTER", "inchikey": "LXKVZYGRRQYQRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O3/c1-11(2)8-9-15-13(14)10-16-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3", "smiles": "CC(C)CCOC(=O)COc1ccccc1"}, {"compound_id": 3252184, "pref_name": "(-)-EBURNAMONINE", "inchikey": "WYJAPUKIYAZSEM-MOPGFXCFSA-N", "inchi": "InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1", "smiles": "CC[C@@]12CCCN3CCc4c([C@H]13)n(C(=O)C2)c1ccccc41"}, {"compound_id": 3253542, "pref_name": "3-[(4R)-4-(PROPAN-2-YL)CYCLOHEX-1-EN-1-YL]PROPANAL", "inchikey": "VZZSYXAVGYODQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5,9-10,12H,3-4,6-8H2,1-2H3", "smiles": "CC(C)C1CCC(CCC=O)=CC1"}, {"compound_id": 3436073, "pref_name": "2-(2-(4-CHLOROPHENYL)-2-OXOETHYLTHIO)-3-PHENYLQUINAZOLIN-4(3H)-ONE", "inchikey": "HUQTUXFMKJKMMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15ClN2O2S/c23-16-12-10-15(11-13-16)20(26)14-28-22-24-19-9-5-4-8-18(19)21(27)25(22)17-6-2-1-3-7-17/h1-13H,14H2", "smiles": "Clc1ccc(cc1)C(=O)CSC2=Nc3ccccc3C(=O)N2c4ccccc4"}, {"compound_id": 3203195, "pref_name": "DL-3-AMINOBUTYRIC ACID", "inchikey": "OQEBBZSWEGYTPG-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)", "smiles": "CC(N)CC(=O)O"}, {"compound_id": 3446880, "pref_name": "REL-(1S,4R,4AS,5R,8S,8AR)-5,6,7,8,9,9-HEXACHLORO-1,4,4A,5,8,8A-HEXAHYDRO-1,4", "inchikey": "VYPDNJFWSQKSHQ-DPSYREKSSA-N", "inchi": "InChI=1S/C10H6Cl6N2O/c11-6-7(12)9(14)5-3-1-2(17-18(3)19)4(5)8(6,13)10(9,15)16/h2-5H,1H2/t2-,3+,4-,5+,8-,9+/m1/s1", "smiles": "[O-][N+]1=N[C@@H]2C[C@H]1[C@H]3[C@@H]2[C@@]4(Cl)C(=C(Cl)[C@]3(Cl)C4(Cl)Cl)Cl"}, {"compound_id": 3256410, "pref_name": "N-BUTYL GALLATE", "inchikey": "XOPOEBVTQYAOSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3", "smiles": "CCCCOC(=O)c1cc(O)c(O)c(O)c1"}, {"compound_id": 3200935, "pref_name": "(S)-4-[1-HYDROXY-2-(METHYLAMINO)ETHYL]PYROCATECHOL", "inchikey": "UCTWMZQNUQWSLP-SECBINFHSA-N", "inchi": "InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3", "smiles": "CNC[C@@H](O)c1ccc(O)c(O)c1"}, {"compound_id": 3449184, "pref_name": "3-(ALLYLOXY)PHENOL", "inchikey": "FFNZRKNDZQVLMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-6-11-9-5-3-4-8(10)7-9/h2-5,7,10H,1,6H2", "smiles": "Oc1cccc(OCC=C)c1"}, {"compound_id": 3260411, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-HEPTADECAOXATETRAHEXACONTAN-1-OL", "inchikey": "MEPPPHNIYXRFEE-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3213012, "pref_name": "1-BENZYL-3,4-DIMETHYLPYRIDINIUM CHLORIDE", "inchikey": "CPRRKBQRSXJSFW-UHFFFAOYSA-M", "inchi": "InChI=1/C14H16N.ClH/c1-12-8-9-15(10-13(12)2)11-14-6-4-3-5-7-14;/h3-10H,11H2,1-2H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=CC(=CC1)C[N+]2=CC=C(C(=C2)C)C"}, {"compound_id": 3206442, "pref_name": "1,3,6-THIADIAZEPINE-2,7-DITHIONE, TETRAHYDRO-", "inchikey": "HHBOUFYYHJJTNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N2S3/c7-3-5-1-2-6-4(8)9-3/h1-2H2,(H,5,7)(H,6,8)", "smiles": "S=C1NCCNC(=S)S1"}, {"compound_id": 3226903, "pref_name": "1H-PYRROLE-2,5-DIONE, 1,1'-(1,6-HEXANEDIYL)BIS-", "inchikey": "PYVHLZLQVWXBDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4/c17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20/h5-8H,1-4,9-10H2", "smiles": "O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O"}, {"compound_id": 3246757, "pref_name": "5-CHLORO-3-NITROSALICYL ALCOHOL", "inchikey": "GPKWEXOAODIYBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-2,10-11H,3H2", "smiles": "OCc1cc(Cl)cc(c1O)[N+](=O)[O-]"}, {"compound_id": 3446324, "pref_name": "N-(4-(3-(THIOPHEN-2-YL)-3A,4-DIHYDROINDENO[1,2-C]PYRAZOL-2(3H)-YL)PHENYLSULFONYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "FDWBXUKGRJIEII-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H22N4O3S3/c33-27(18-7-2-1-3-8-18)29-28(36)31-38(34,35)21-14-12-20(13-15-21)32-26(24-11-6-16-37-24)23-17-19-9-4-5-10-22(19)25(23)30-32/h1-16,23,26H,17H2,(H2,29,31,33,36)", "smiles": "O=C(NC(=S)NS(=O)(=O)c1ccc(cc1)N2N=C3C(Cc4ccccc34)C2c5cccs5)c6ccccc6"}, {"compound_id": 3261622, "pref_name": "[2,3-DICHLORO-4-(3-HYDROXYPROPOXY)PHENYL]-(5-HYDROXYTHIOPHEN-2-YL)METHANONE", "inchikey": "AQKYWBULJQYLJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12Cl2O4S/c15-12-8(14(19)10-4-5-11(18)21-10)2-3-9(13(12)16)20-7-1-6-17/h2-5,17-18H,1,6-7H2", "smiles": "C(CO)COc1ccc(c(c1Cl)Cl)C(=O)c1ccc(O)s1"}, {"compound_id": 3220433, "pref_name": "DISODIUM [(9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRYLENE)BIS(IMINO-4,1-PHENYLENEOXY)]BIS(BENZENESULPHONATE)", "inchikey": "VEBRRICGUPHMAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H26N2O10S2/c41-37-27-7-1-2-8-28(27)38(42)36-30(40-24-15-19-26(20-16-24)50-32-10-4-6-12-34(32)52(46,47)48)22-21-29(35(36)37)39-23-13-17-25(18-14-23)49-31-9-3-5-11-33(31)51(43,44)45/h1-22,39-40H,(H,43,44,45)(H,46,47,48)", "smiles": "[Na+].[Na+].[O-][S](=O)(=O)c1ccccc1Oc2ccc(Nc3ccc(Nc4ccc(Oc5ccccc5[S]([O-])(=O)=O)cc4)c6C(=O)c7ccccc7C(=O)c36)cc2"}, {"compound_id": 2123040, "pref_name": "ARGATROBAN", "inchikey": "KXNPVXPOPUZYGB-IOVMHBDKSA-N", "inchi": "InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1", "smiles": "CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1"}, {"compound_id": 3229426, "pref_name": "TRAZOLOPRIDE", "inchikey": "OXTOFRAJJGNAEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5O2/c1-27-19-12-18-17(22-24-23-18)11-16(19)20(26)21-15-7-9-25(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3,(H,21,26)(H,22,23,24)", "smiles": "COc1cc2n[nH]nc2cc1C(=O)NC3CCN(CC3)Cc4ccccc4"}, {"compound_id": 3449690, "pref_name": "3-O-BENZOYLSWIETENOLIDE", "inchikey": "MZKUHDIDXQWBSU-ZGIPAOCXSA-N", "inchi": "InChI=1S/C34H38O9/c1-32(2)25(30(38)42-19-9-7-6-8-10-19)21-15-20-22(34(4,28(21)37)27(32)26(36)31(39)40-5)11-13-33(3)23(20)16-24(35)43-29(33)18-12-14-41-17-18/h6-10,12,14,17,21-22,25-27,29,36H,11,13,15-16H2,1-5H3/t21-,22-,25-,26+,27-,29-,33+,34+/m0/s1", "smiles": "COC(=O)[C@H](O)[C@H]1C(C)(C)[C@@H]([C@@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O)C(=O)Oc6ccccc6"}, {"compound_id": 3240065, "pref_name": "TRICHLORO[2-(3-METHYLPHENYL)ETHYL]SILANE", "inchikey": "OCPUPPMBMGVLTB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H11Cl3Si/c1-8-3-2-4-9(7-8)5-6-13(10,11)12/h2-4,7H,5-6H2,1H3", "smiles": "Cl[Si](Cl)(Cl)CCC=1C=CC=C(C1)C"}, {"compound_id": 3200407, "pref_name": "PB-7", "inchikey": "NJUKOAUUDPMBRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN2O3S/c1-18(2,3)22-16(23)15(20)14(10-21-22)26-11-12-6-8-13(9-7-12)19(4,5)17(24)25/h6-10H,11H2,1-5H3,(H,24,25)", "smiles": "CC(C)(C)n1ncc(SCc2ccc(cc2)C(C)(C)C(O)=O)c(Cl)c1=O"}, {"compound_id": 3236506, "pref_name": "AMISULPRIDE-MET 42 -675", "inchikey": "PZGGRIWVHQLUIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H43ClN4O13S/c1-4-33(29,27-23(38)21(36)22(37)24(46-27)26(40)32-17(28(41)42)8-9-20(34)35)10-6-7-14(33)13-31-25(39)15-11-19(47(43,44)5-2)16(30)12-18(15)45-3/h11-12,14,17,21-24,27,36-38H,4-10,13,30H2,1-3H3,(H,31,39)(H,32,40)(H,34,35)(H,41,42)", "smiles": "S(=O)(c1c(N)cc(OC)c(C(NCC2N(C3C(C(C(C(O3)C(NC(C(O)=O)CCC(O)=O)=O)O)O)O)(CCC2)(Cl)CC)=O)c1)(CC)=O"}, {"compound_id": 3219839, "pref_name": "DIBUTYLDITHIOXODISTANNATHIANE", "inchikey": "XHYNAAFUENTBLP-UHFFFAOYSA-N", "inchi": "InChI=1S/2C4H9.3S.2Sn/c2*1-3-4-2;;;;;/h2*1,3-4H2,2H3;;;;;", "smiles": "CCCC[Sn](=S)S[Sn](=S)CCCC"}, {"compound_id": 2319064, "pref_name": "REPROTEROL", "inchikey": "WVLAAKXASPCBGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3", "smiles": "Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O"}, {"compound_id": 3436571, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(2,4-DIMETHOXYPHENYL)UREA", "inchikey": "SSKATHVJYGWVFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O3S/c1-21-10-7-8-11(13(9-10)22-2)17-15(20)19-16-18-12-5-3-4-6-14(12)23-16/h3-9H,1-2H3,(H2,17,18,19,20)", "smiles": "COc1ccc(NC(=O)Nc2nc3ccccc3s2)c(OC)c1"}, {"compound_id": 3442559, "pref_name": "N-ETHYL-3-METHYLPENTACYCLO[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-4-AMINE", "inchikey": "PICQZWRBGKFMON-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21N/c1-3-15-13-11-8-4-6-7-5-9(10(6)11)14(13,2)12(7)8/h6-13,15H,3-5H2,1-2H3", "smiles": "CCNC1C2C3CC4C5CC(C24)C1(C)C35"}, {"compound_id": 3202688, "pref_name": "O,O-BIS(2-ETHYLHEXYL) HYDROGEN THIOPHOSPHATE", "inchikey": "TVRJUOAQXLUUGW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H35O3PS/c1-5-9-11-15(7-3)13-18-20(17,21)19-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,21)", "smiles": "O=P(S)(OCC(CC)CCCC)OCC(CC)CCCC"}, {"compound_id": 3229577, "pref_name": "ACONIAZIDE", "inchikey": "MFUZFNMBOOVVBF-ISLYRVAYSA-N", "inchi": "InChI=1S/C15H13N3O4/c19-14(20)10-22-13-4-2-1-3-12(13)9-17-18-15(21)11-5-7-16-8-6-11/h1-8H,9-10H2,(H,19,20)/b18-17+", "smiles": "OC(=O)COc1ccccc1C=N/NC(=O)c2ccncc2"}, {"compound_id": 3238978, "pref_name": "1,3-BIS[4-(ETHENYLOXY)BUTYL] 2-(PERFLUOROHEXYL)ETHYLPROPANEDIOATE", "inchikey": "HFIWGHMGTAOCRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27F13O6/c1-3-39-11-5-7-13-41-16(37)15(17(38)42-14-8-6-12-40-4-2)9-10-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h3-4,15H,1-2,5-14H2", "smiles": "C(CC(C(=O)OCCCCOC=C)C(=O)OCCCCOC=C)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3213691, "pref_name": "1-HEXANOL, 3,5,5-TRIMETHYL-, 1-FORMATE", "inchikey": "MMANPPDMMOUQIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2/c1-9(5-6-12-8-11)7-10(2,3)4/h8-9H,5-7H2,1-4H3", "smiles": "CC(CCOC=O)CC(C)(C)C"}, {"compound_id": 3447575, "pref_name": "(E)-ETHYL 3-[(S)-1-PHENYLETHYLAMINO]-3-(4-BROMOPHENYLAMINO)-2-CYANOACRYLATE", "inchikey": "UVAJSUFUVXKJBM-HLAUDOPJSA-N", "inchi": "InChI=1S/C20H20BrN3O2/c1-3-26-20(25)18(13-22)19(24-17-11-9-16(21)10-12-17)23-14(2)15-7-5-4-6-8-15/h4-12,14,23-24H,3H2,1-2H3/b19-18+/t14-/m0/s1", "smiles": "CCOC(=O)\\C(=C(/N[C@@H](C)c1ccccc1)\\Nc2ccc(Br)cc2)\\C#N"}, {"compound_id": 3243564, "pref_name": "SODIUM 2-(N-ETHYLPERFLUOROOCTANESULFONAMIDO)ACETATE", "inchikey": "XNRRVUAVPGUTPQ-UHFFFAOYSA-M", "inchi": "InChI=1/C12H8F17NO4S.Na/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27;/h2-3H2,1H3,(H,31,32);/q;+1/p-1", "smiles": "[Na+].CCN(CC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3435871, "pref_name": 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"(Z)-(4-CHLOROPHENYL)(2-((2-(TRIFLUOROMETHYL)PHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "OHNQJZXLYGDCPW-MEFGMAGPSA-N", "inchi": "InChI=1S/C22H17ClF3NO2/c1-28-27-21(15-10-12-17(23)13-11-15)18-7-3-2-6-16(18)14-29-20-9-5-4-8-19(20)22(24,25)26/h2-13H,14H2,1H3/b27-21-", "smiles": "CO\\N=C(\\c1ccc(Cl)cc1)/c2ccccc2COc3ccccc3C(F)(F)F"}, {"compound_id": 3208287, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 5-[[4-CHLORO-6-[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AZO]-, TETRASODIUM SALT", "inchikey": "DSCQOECXSNCBQK-RTBGNPICSA-J", "inchi": "InChI=1S/C29H26ClN7O19S6/c30-27-33-28(31-17-1-5-19(6-2-17)57(39,40)11-9-55-61(49,50)51)35-29(34-27)32-22-15-21(59(43,44)45)13-16-14-23(60(46,47)48)25(26(38)24(16)22)37-36-18-3-7-20(8-4-18)58(41,42)12-10-56-62(52,53)54/h1-8,13-15,38H,9-12H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,31,32,33,34,35)/b37-36+", "smiles": "[Na+].[Na+].[Na+].[Na+].Oc1c(N=Nc2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)O)c(cc2cc(cc(Nc3nc(Nc4ccc(cc4)S(=O)(=O)CCOS(=O)(=O)O)nc(Cl)n3)c12)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3247459, "pref_name": "22-DESMETHYL-23-HYDROXYAZASPIRACID", "inchikey": "VQUZGOMLLDAZQP-LCHJTOARSA-N", "inchi": "InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)28(4)16-26(2)24-47-44)56-43(20-25,55-35)21-27(3)39-30(6)32(48)22-45(52,59-39)41(51)36-19-34-33(53-36)18-29(5)46(57-34)15-14-42(60-46)13-9-11-31(54-42)10-7-8-12-38(49)50/h7,9-10,13,25-26,28-37,39-41,47-48,51-52H,3,8,11-12,14-24H2,1-2,4-6H3,(H,49,50)/b10-7+/t25-,26+,28-,29+,30+,31-,32+,33+,34+,35-,36-,37+,39-,40+,41+,42+,43-,44-,45-,46?/m1/s1", "smiles": "C[C@H]1C[C@]2(O[C@H](C1)[C@@H]3O[C@@]4(C[C@@H]3O2)NC[C@@H](C)C[C@H]4C)CC(=C)[C@H]5O[C@](O)([C@H2][C@H](O)[C@@H]5C)[C@@H](O)[C@H]8C[C@@H]9OC7(CC[C@]6(C=CC[C@@H](/C=C/[C@H2]CC(=O)O)O6)O7)[C@@H](C)C[C@@H]9O8"}, {"compound_id": 3218323, "pref_name": "1-[2-[N-ETHYL-P-[(3-PHENYL-1,2,4-THIADIAZOL-5-YL)AZO]ANILINO]ETHYL]PYRIDINIUM CHLORIDE", "inchikey": "RAJUOBWEWIXUMN-UHFFFAOYSA-M", "inchi": "InChI=1/C23H23N6S.ClH/c1-2-29(18-17-28-15-7-4-8-16-28)21-13-11-20(12-14-21)25-26-23-24-22(27-30-23)19-9-5-3-6-10-19;/h3-16H,2,17-18H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].N(=NC1=CC=C(C=C1)N(CC)CC[N+]=2C=CC=CC2)C3=NC(=NS3)C=4C=CC=CC4"}, {"compound_id": 3440923, "pref_name": "N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-PENTYLIMIDAZOLIDIN-2-YLIDENE)NITRAMIDE", "inchikey": "VQZLCQDKWWHRID-SAPNQHFASA-N", "inchi": "InChI=1S/C14H20ClN5O2/c1-2-3-4-7-18-8-9-19(14(18)17-20(21)22)11-12-5-6-13(15)16-10-12/h5-6,10H,2-4,7-9,11H2,1H3/b17-14+", "smiles": "CCCCCN1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-]"}, {"compound_id": 3256490, "pref_name": "2-NAPHTHALENECARBOXAMIDE, N,N'-(2-CHLORO-1,4-PHENYLENE)BIS[4-[(2-CHLORO-4-NITROPHENYL)AZO]-3-HYDROXY-", "inchikey": "OPOWLSIIXBYJDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H23Cl3N8O8/c41-29-17-22(44-39(54)27-15-20-5-1-3-7-25(20)35(37(27)52)48-46-33-13-10-23(50(56)57)18-30(33)42)9-12-32(29)45-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)49-47-34-14-11-24(51(58)59)19-31(34)43/h1-19,46-47H,(H,44,54)(H,45,55)/b48-35+,49-36+", "smiles": "[O-][N+](=O)c1cc(Cl)c(NN=C2C(=O)C(=Cc3ccccc23)C(=O)Nc2cc(Cl)c(NC(=O)C3=Cc4ccccc4C(=NNc4c(Cl)cc(cc4)[N+](=O)[O-])C3=O)cc2)cc1"}, {"compound_id": 3193567, "pref_name": "2-METHYL-5-OXOCYCLOPENT-1-EN-1-YL PHENYLACETATE", "inchikey": "NDZKPFBZWOSZAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O3/c1-10-7-8-12(15)14(10)17-13(16)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3", "smiles": "CC1=C(OC(=O)Cc2ccccc2)C(=O)CC1"}, {"compound_id": 3200995, "pref_name": "ETHYL OXO((PHENYLMETHYL)AMINO)ACETATE", "inchikey": "SWKANMPANJTPHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-2-15-11(14)10(13)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13)", "smiles": "CCOC(=O)C(=O)NCc1ccccc1"}, {"compound_id": 3456495, "pref_name": "N-(4-((4-CHLOROPHENYL)(METHYL)CARBAMOYL)-PHENYLCARBAMOYL)-2,6-DIFLUORO-BENZAMIDE", "inchikey": "HGZSIXWXXBUTES-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClF2N3O3/c1-28(16-11-7-14(23)8-12-16)21(30)13-5-9-15(10-6-13)26-22(31)27-20(29)19-17(24)3-2-4-18(19)25/h2-12H,1H3,(H2,26,27,29,31)", "smiles": "CN(C(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1)c3ccc(Cl)cc3"}, {"compound_id": 3217038, "pref_name": "PELIGLITAZAR", "inchikey": "CUADMYMMZWFUCY-FQEVSTJZSA-N", "inchi": "InChI=1S/C30H30N2O7/c1-20(32(19-28(33)34)30(35)39-26-15-13-24(36-3)14-16-26)22-9-11-25(12-10-22)37-18-17-27-21(2)38-29(31-27)23-7-5-4-6-8-23/h4-16,20H,17-19H2,1-3H3,(H,33,34)/t20-/m0/s1", "smiles": "COc1ccc(OC(=O)N(CC(O)=O)[C@@H](C)c2ccc(OCCc3nc(oc3C)c4ccccc4)cc2)cc1"}, {"compound_id": 3195584, "pref_name": "BENZYL 2-[[[4-(1-METHYLETHYL)PHENYL]METHYLENE]AMINO]BENZOATE", "inchikey": "GFUMSAICYRSUBU-UHFFFAOYSA-N", "inchi": "InChI=1/C24H23NO2/c1-18(2)21-14-12-19(13-15-21)16-25-23-11-7-6-10-22(23)24(26)27-17-20-8-4-3-5-9-20/h3-16,18H,17H2,1-2H3", "smiles": "O=C(OCC=1C=CC=CC1)C=2C=CC=CC2N=CC3=CC=C(C=C3)C(C)C"}, {"compound_id": 3450836, "pref_name": "2-ISOPROPYL-4-METHYL-N-(5-(PERFLUOROPROPYL)-1,3,4-THIADIAZOL-2-YL)THIAZOLE-5-CARBOXAMIDE", "inchikey": "ZJCFMYPVOPUPMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11F7N4OS2/c1-4(2)8-21-5(3)6(26-8)7(25)22-10-24-23-9(27-10)11(14,15)12(16,17)13(18,19)20/h4H,1-3H3,(H,22,24,25)", "smiles": "CC(C)c1nc(C)c(s1)C(=O)Nc2nnc(s2)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3231353, "pref_name": "4-ISOCYANATO-2-[(4-ISOCYANATOCYCLOHEXYL)METHYL]-1-METHYLCYCLOHEXANE", "inchikey": "XSPXKFCITIIGRV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H24N2O2/c1-12-2-5-16(18-11-20)9-14(12)8-13-3-6-15(7-4-13)17-10-19/h12-16H,2-9H2,1H3", "smiles": "O=C=NC1CCC(CC1)CC2CC(N=C=O)CCC2C"}, {"compound_id": 3230445, "pref_name": "LEVALBUTEROL", "inchikey": "NDAUXUAQIAJITI-LBPRGKRZSA-N", "inchi": "InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1", "smiles": "CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1;CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1;[Cl-].CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.[H+]"}, {"compound_id": 3194897, "pref_name": "2-CHLOROBENZALDEHYDE", "inchikey": "FPYUJUBAXZAQNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO/c8-7-4-2-1-3-6(7)5-9/h1-5H", "smiles": "Clc1ccccc1C=O"}, {"compound_id": 3455827, "pref_name": "2-(2-CHLOROPHENOXY)-1-(5-(4-METHOXYPHENYLAMINO)-2,2-DIMETHYL-1,3,4-THIADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "PUFWESIDMLJZRG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3O3S/c1-19(2)23(17(24)12-26-16-7-5-4-6-15(16)20)22-18(27-19)21-13-8-10-14(25-3)11-9-13/h4-11H,12H2,1-3H3,(H,21,22)", "smiles": "COc1ccc(NC2=NN(C(=O)COc3ccccc3Cl)C(C)(C)S2)cc1"}, {"compound_id": 3250736, "pref_name": "DECANE-2,4-DIONE", "inchikey": "WTVNFKVGGUWHQC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1-3-4-5-6-7-10(12)8-9(2)11/h3-8H2,1-2H3", "smiles": "O=C(C)CC(=O)CCCCCC"}, {"compound_id": 3457473, "pref_name": "1-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)-3-PHENYL THIOUREA", "inchikey": "PPUFKNSDIIHVQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25N9OS2/c1-35-10-12-36(13-11-35)23-15-21-20(14-22(23)32-26(38)31-19-7-3-2-4-8-19)25(30-17-29-21)39-27-34-33-24(37-27)18-6-5-9-28-16-18/h2-9,14-17H,10-13H2,1H3,(H2,31,32,38)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=S)Nc6ccccc6"}, {"compound_id": 3460871, "pref_name": "TRANS-[3-(1,3-BENZODIOXOL-5-YL)PROP-2-EN-1-YLIDENE]-6-METHYL-1,3-BENZOTHIAZOL-2-AMINE", "inchikey": "CQLXDXQLIFHJIV-FIFVVGQHSA-N", "inchi": "InChI=1S/C18H14N2O2S/c1-12-4-6-14-17(9-12)23-18(20-14)19-8-2-3-13-5-7-15-16(10-13)22-11-21-15/h2-10H,11H2,1H3/b3-2+,19-8+", "smiles": "Cc1ccc2nc(\\N=C\\C=C\\c3ccc4OCOc4c3)sc2c1"}, {"compound_id": 3434374, "pref_name": "4-(4-CHLOROPHENYL)-2-(3-ETHYL-1-METHYL-1H-PYRAZOL-5-YL)-4,5-DIHYDROOXAZOLE", "inchikey": "SKFZNKHJCRPGLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClN3O/c1-3-12-8-14(19(2)18-12)15-17-13(9-20-15)10-4-6-11(16)7-5-10/h4-8,13H,3,9H2,1-2H3", "smiles": "CCc1cc(C2=NC(CO2)c3ccc(Cl)cc3)n(C)n1"}, {"compound_id": 3234809, "pref_name": "2-AMMONIO-6,9-DIHYDRO-7,9-DIMETHYL-6-OXO-1H-PURINIUM", "inchikey": "KKQKBURHSNOSCZ-UHFFFAOYSA-P", "inchi": "InChI=1/C7H11N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H2,1-2H3,(H3,8,9,10,13)/p+2", "smiles": "O=C1C2=C(N=C([NH3+])[NH2+]1)N(C)CN2C"}, {"compound_id": 3223418, "pref_name": "PYRIDINE, 2,6-BIS(2-PHENYLETHENYL)-", "inchikey": "GFUKPDBFDRKRRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N/c1-3-8-18(9-4-1)14-16-20-12-7-13-21(22-20)17-15-19-10-5-2-6-11-19/h1-17H/b16-14+,17-15+", "smiles": "C(=Cc1cccc(/C=C/c2ccccc2)n1)/c1ccccc1"}, {"compound_id": 3450354, "pref_name": "27-BETAMETHOXY MILBEMYCIN A3", "inchikey": "UFDLLALLMONEHT-HTOWNQJRSA-N", "inchi": "InChI=1S/C32H46O8/c1-18-8-7-9-25-30(36-6)38-28-27(33)21(4)15-26(32(25,28)35)29(34)37-24-16-23(11-10-19(2)14-18)40-31(17-24)13-12-20(3)22(5)39-31/h7-10,15,18,20,22-24,26-28,30,33,35H,11-14,16-17H2,1-6H3/b8-7+,19-10+,25-9+/t18-,20-,22+,23+,24-,26-,27+,28+,30+,31-,32+/m0/s1", "smiles": "CO[C@@H]1O[C@@H]2[C@H](O)C(=C[C@H]3C(=O)O[C@H]4C[C@@H](C\\C=C(/C)\\C[C@@H](C)\\C=C\\C=C/1\\[C@]23O)O[C@@]5(CC[C@H](C)[C@@H](C)O5)C4)C"}, {"compound_id": 3432956, "pref_name": "2-[(CYCLOPENTYLIDENE)CYANOMETHYL]-5-CHLOROBENZOXAZOLE ", "inchikey": "TZSQHOVOHOLIRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClN2O/c15-10-5-6-13-12(7-10)17-14(18-13)11(8-16)9-3-1-2-4-9/h5-7H,1-4H2", "smiles": "Clc1ccc2oc(nc2c1)C(=C3CCCC3)C#N"}, {"compound_id": 3426999, "pref_name": "RAC-ETHYL 2-(4-(7-CHLOROISOQUINOLIN-3-YLOXY)PHENOXY)PROPANOATE", "inchikey": "UVNOLKGQXQNIAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18ClNO4/c1-3-24-20(23)13(2)25-17-6-8-18(9-7-17)26-19-11-14-4-5-16(21)10-15(14)12-22-19/h4-13H,3H2,1-2H3", "smiles": "CCOC(=O)C(C)Oc1ccc(Oc2cc3ccc(Cl)cc3cn2)cc1"}, {"compound_id": 3224296, "pref_name": "2-HYDROXY-N-(4H-1,2,4-TRIAZOL-3-YL)BENZAMIDE", "inchikey": "MZZYGYNZAOVRTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N4O2/c14-7-4-2-1-3-6(7)8(15)12-9-10-5-11-13-9/h1-5,14H,(H2,10,11,12,13,15)", "smiles": "Oc1c(cccc1)C(=O)Nc1ncn[nH]1"}, {"compound_id": 3236747, "pref_name": "SODIUM HYDROXYCYCLOHEXANESULPHONATE", "inchikey": "JRZIYJSQQILHNO-UHFFFAOYSA-M", "inchi": "InChI=1/C6H12O4S.Na/c7-6(11(8,9)10)4-2-1-3-5-6;/h7H,1-5H2,(H,8,9,10);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1(O)CCCCC1"}, {"compound_id": 3192900, "pref_name": "3-(3-FLUORO-4-HYDROXYPHENYL)PROPIONIC ACID", "inchikey": "RMXXLSLLEBZFBS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9FO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1,3,5,11H,2,4H2,(H,12,13)", "smiles": "O=C(O)CCC1=CC=C(O)C(F)=C1"}, {"compound_id": 3201629, "pref_name": "S-SUCCINOYLCOENZYME A", "inchikey": "VNOYUJKHFWYWIR-ITIYDSSPSA-N", "inchi": "InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1", "smiles": "CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O"}, {"compound_id": 3204285, "pref_name": "3H-XANTHEN-3-ONE, 2,6,7-TRIHYDROXY-9-PHENYL-", "inchikey": "YDCFOUBAMGLLKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12O5/c20-13-6-11-17(8-15(13)22)24-18-9-16(23)14(21)7-12(18)19(11)10-4-2-1-3-5-10/h1-9,20-22H", "smiles": "Oc1cc2c(cc1O)c(c1ccccc1)c1cc(O)c(=O)cc1o2"}, {"compound_id": 3259116, "pref_name": "BENZENE, 1-CHLORO-2-(DICHLOROMETHYL)-", "inchikey": "BXSVYGKOUULJCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,7H", "smiles": "ClC(Cl)c1ccccc1Cl"}, {"compound_id": 3210114, "pref_name": "2,2'-ISOPROPYLIDENEBIS[4,6-DIBROMOPHENOL]", "inchikey": "IKFALGJPNJYZFW-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12Br4O2/c1-15(2,9-3-7(16)5-11(18)13(9)20)10-4-8(17)6-12(19)14(10)21/h3-6,20-21H,1-2H3", "smiles": "BrC=1C=C(Br)C(O)=C(C1)C(C=2C=C(Br)C=C(Br)C2O)(C)C"}, {"compound_id": 3437651, "pref_name": "1-(2-HYDROXY-3-(4-(3-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)PYRROLIDIN-2-ONE", "inchikey": "BIADIMZHYJTZMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H27N3O3/c1-24-17-5-2-4-15(12-17)20-10-8-19(9-11-20)13-16(22)14-21-7-3-6-18(21)23/h2,4-5,12,16,22H,3,6-11,13-14H2,1H3", "smiles": "COc1cccc(c1)N2CCN(CC(O)CN3CCCC3=O)CC2"}, {"compound_id": 3230069, "pref_name": "1,2,7-TRICHLORODIBENZOFURAN", "inchikey": "AFOVQGPNOZDUEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O/c13-6-1-2-7-10(5-6)16-9-4-3-8(14)12(15)11(7)9/h1-5H", "smiles": "ClC1=CC=C2C(OC3=CC=C(Cl)C(Cl)=C23)=C1"}, {"compound_id": 2320952, "pref_name": "METHYLATROPINE NITRATE", "inchikey": "NEDVJZNVOSNSHF-KUMOIWDRSA-N", "inchi": "InChI=1S/C18H26NO3.NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;2-1(3)4/h3-7,14-17,20H,8-12H2,1-2H3;/q+1;-1/t14-,15+,16+,17?;", "smiles": "C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-]"}, {"compound_id": 3259117, "pref_name": "HYDROXYOXID ACID", "inchikey": "DHFKAKCKGXSZQB-YRRINSJYSA-N", "inchi": "InChI=1S/C15H24O3/c1-13(2)9-4-6-14(3)11(8-9)10(12(16)17)5-7-15(13,14)18/h9-11,18H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11+,14+,15-/m1/s1", "smiles": "CC1(C)[C@@H]2CC[C@@]3(C)[C@@H](C2)[C@H](CC[C@@]13O)C(=O)O"}, {"compound_id": 3231586, "pref_name": "PERFLUOROHEXYLBROMIDE", "inchikey": "JTYRBFORUCBNHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6BrF13/c7-5(16,17)3(12,13)1(8,9)2(10,11)4(14,15)6(18,19)20", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br"}, {"compound_id": 3444675, "pref_name": "8-METHYL-3-{[(5-NITRO-2-PYRIDINYL)AMINO]METHYLIDENE}-2H-PYRIDO[1,2-A]PYRIMIDINE-2,4-DIONE", "inchikey": "SXFJZXGZOGTGJD-DHZHZOJOSA-N", "inchi": "InChI=1S/C15H11N5O4/c1-9-4-5-19-13(6-9)18-14(21)11(15(19)22)8-17-12-3-2-10(7-16-12)20(23)24/h2-8H,1H3,(H,16,17)/b11-8+", "smiles": "CC1=CC2=NC(=O)\\C(=C/Nc3ccc(cn3)[N+](=O)[O-])\\C(=O)N2C=C1"}, {"compound_id": 3213882, "pref_name": "DIMEPIPERATE", "inchikey": "BWUPSGJXXPATLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NOS/c1-15(2,13-9-5-3-6-10-13)18-14(17)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3", "smiles": "CC(C)(SC(=O)N1CCCCC1)c1ccccc1"}, {"compound_id": 3234093, "pref_name": "[4-[(2-CYANOETHYL)ETHYLAMINO]PHENYL]ETHYLENETRICARBONITRILE", "inchikey": "IJGKINWRCQCUSV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H13N5/c1-2-21(9-3-8-17)15-6-4-13(5-7-15)16(12-20)14(10-18)11-19/h4-7H,2-3,9H2,1H3", "smiles": "N#CC(C#N)=C(C#N)C1=CC=C(C=C1)N(CC)CCC#N"}, {"compound_id": 3198101, "pref_name": "ETRICIGUAT", "inchikey": "VAIBMQLMFYXTLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16FN7/c23-18-6-2-1-4-15(18)13-30-22-16(5-3-9-26-22)19(29-30)21-27-12-17(20(24)28-21)14-7-10-25-11-8-14/h1-12H,13H2,(H2,24,27,28)", "smiles": "Nc1nc(ncc1c2ccncc2)c3nn(Cc4ccccc4F)c5ncccc35"}, {"compound_id": 3248725, "pref_name": "[D-SER1,D-ASP3,DHA7]MC\u2010LR", "inchikey": "PFBNCGWLTHYUQJ-VPQOBCRSSA-N", "inchi": "InChI=1S/C47H70N10O13/c1-25(2)20-34-43(64)56-35(46(68)69)23-39(60)52-32(14-11-19-50-47(48)49)42(63)53-31(16-15-26(3)21-27(4)37(70-7)22-30-12-9-8-10-13-30)28(5)40(61)54-33(45(66)67)17-18-38(59)51-29(6)41(62)57-36(24-58)44(65)55-34/h8-10,12-13,15-16,21,25,27-28,31-37,58H,6,11,14,17-20,22-24H2,1-5,7H3,(H,51,59)(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H,56,64)(H,57,62)(H,66,67)(H,68,69)(H4,48,49,50)/b16-15+,26-21+/t27-,28-,31-,32-,33+,34-,35+,36+,37-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3429841, "pref_name": "(4-(4-NITROPHENYL)PIPERAZIN-1-YL)(M-TOLYL)METHANONE", "inchikey": "HOQQANQXRSWELA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O3/c1-14-3-2-4-15(13-14)18(22)20-11-9-19(10-12-20)16-5-7-17(8-6-16)21(23)24/h2-8,13H,9-12H2,1H3", "smiles": "Cc1cccc(c1)C(=O)N2CCN(CC2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3224516, "pref_name": "DISODIUM 5-[[4'-[(2-AMINO-8-HYDROXY-6-SULPHONATO-2-NAPHTHYL)AZO]-2,2'-DICHLORO[1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "BMRIUQTZOJOREO-UHFFFAOYSA-L", "inchi": "InChI=1/C29H21Cl2N5O7S.2Na/c30-24-11-17(34-33-16-3-6-26(37)22(10-16)28(39)40)1-4-20(24)21-5-2-18(12-25(21)31)35-36-29(32)8-7-15-9-19(44(41,42)43)13-27(38)23(15)14-29;;/h1-13,37-38H,14,32H2,(H,39,40)(H,41,42,43);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=C(Cl)C2)C3=CC=C(N=NC4(N)C=CC=5C=C(C=C(O)C5C4)S(=O)(=O)[O-])C=C3Cl)=CC=C1O"}, {"compound_id": 3247471, "pref_name": "N,N'-ETHYLENEBISMYRISTAMIDE", "inchikey": "SZQRSDJOAHBRSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H60N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(33)31-27-28-32-30(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3,(H,31,33)(H,32,34)", "smiles": "CCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCC"}, {"compound_id": 3452611, "pref_name": "5-CHLORO-2-[4-(1-METHANESULFONYL-5-NITRO-2-OXO-1,2-DIHYDRO-INDOL-3-YLIDENEAMINO)-2-METHYL-PHENYL]-ISOINDOLE-1,3-DIONE", "inchikey": "CSJJJKDVTHMARI-QLYXXIJNSA-N", "inchi": "InChI=1S/C24H15ClN4O7S/c1-12-9-14(4-7-19(12)27-22(30)16-6-3-13(25)10-17(16)23(27)31)26-21-18-11-15(29(33)34)5-8-20(18)28(24(21)32)37(2,35)36/h3-11H,1-2H3/b26-21-", "smiles": "Cc1cc(ccc1N2C(=O)c3ccc(Cl)cc3C2=O)\\N=C\\4/C(=O)N(c5ccc(cc45)[N+](=O)[O-])S(=O)(=O)C"}, {"compound_id": 2319619, "pref_name": "AZD2207", "inchikey": "GNYWBETUYIZBHL-CQSZACIVSA-P", "inchi": "InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H-,28,31,32)/p+2/t14-/m1/s1", "smiles": "C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O)c1cccc(Cl)c1"}, {"compound_id": 3254802, "pref_name": "PUMITEPA", "inchikey": "KAEVHZSIYLATMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N8OP/c1-17(2)12-14-10-9(18(3)8-13-10)11(15-12)16-22(21,19-4-5-19)20-6-7-20/h8H,4-7H2,1-3H3,(H,14,15,16,21)", "smiles": "CN(C)c1nc(N[P](=O)(N2CC2)N3CC3)c4n(C)cnc4n1"}, {"compound_id": 3441178, "pref_name": "BIS(DIETHOXYPHOSPHORYL)N1,N4-BIS[(2-CHLOROPHENYL)METHYLENEAMINO]PIPERAZINE-1,4-DICARBOXIMIDOTHIOATE", "inchikey": "YQMRUXXIADYQHR-GNGADACMSA-N", "inchi": "InChI=1S/C28H38Cl2N6O6P2S2/c1-5-39-43(37,40-6-2)45-27(33-31-21-23-13-9-11-15-25(23)29)35-17-19-36(20-18-35)28(46-44(38,41-7-3)42-8-4)34-32-22-24-14-10-12-16-26(24)30/h9-16,21-22H,5-8,17-20H2,1-4H3/b31-21+,32-22+,33-27+,34-28+", "smiles": "CCOP(=O)(OCC)S\\C(=N\\N=C\\c1ccccc1Cl)\\N2CCN(CC2)\\C(=N/N=C/c3ccccc3Cl)\\SP(=O)(OCC)OCC"}, {"compound_id": 3250430, "pref_name": "1-PROPANAMINIUM, 3-[(2-ETHYLHEXYL)OXY]-2-HYDROXY-N-(2-HYDROXY-3-SULFOPROPYL)-N,N-DIMETHYL-, INNER SALT", "inchikey": "FAWBMRXIDCEGBG-UHFFFAOYNA-N", "inchi": "InChI=1S/C16H35NO6S/c1-5-7-8-14(6-2)11-23-12-15(18)9-17(3,4)10-16(19)13-24(20,21)22/h14-16,18-19H,5-13H2,1-4H3/p+1/t14-,15+,16-/m1/s1", "smiles": "CCCCC(CC)COCC(O)C[N+](C)(C)CC(O)CS(=O)(=O)O"}, {"compound_id": 3227614, "pref_name": "17ALPHA-HYDROXY-PROGESTERONE", "inchikey": "DBPWSSGDRRHUNT-CEGNMAFCSA-N", "inchi": "InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1", "smiles": "CC(=O)[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O"}, {"compound_id": 3240577, "pref_name": "1-[3-(TRIFLUOROMETHYL)PHENYL]PIPERIDIN-4-OL", "inchikey": "CAEKNRWCZUHTDC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14F3NO/c13-12(14,15)9-2-1-3-10(8-9)16-6-4-11(17)5-7-16/h1-3,8,11,17H,4-7H2", "smiles": "FC(F)(F)C=1C=CC=C(C1)N2CCC(O)CC2"}, {"compound_id": 2124010, "pref_name": "FLUMAZENIL", "inchikey": "OFBIFZUFASYYRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3", "smiles": "CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2"}, {"compound_id": 3237435, "pref_name": "[D-ASP\u00b3]MC\u2010HTYR(OME)R", "inchikey": "ZPYMAPRFVXDPFZ-DNLKICPHSA-N", "inchi": "InChI=1S/C53H74N10O14/c1-29(25-30(2)42(76-7)26-34-13-10-9-11-14-34)16-19-36-31(3)46(67)61-39(51(72)73)21-23-45(66)63(6)33(5)48(69)57-32(4)47(68)60-38(20-17-35-18-22-41(64)43(27-35)77-8)50(71)62-40(52(74)75)28-44(65)58-37(49(70)59-36)15-12-24-56-53(54)55/h9-11,13-14,16,18-19,22,25,27,30-32,36-40,42,64H,5,12,15,17,20-21,23-24,26,28H2,1-4,6-8H3,(H,57,69)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b19-16+,29-25+/t30-,31-,32+,36-,37-,38-,39+,40+,42-/m0/s1", "smiles": "O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=C(O)C(OC)=C3)=O)=O)=O)=O"}, {"compound_id": 3199723, "pref_name": "1-[3-(ALLYLOXY)-2-HYDROXYPROPYL]-1,3-DIMETHYLUREA", "inchikey": "QSMVRTIQTDLIAL-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18N2O3/c1-4-5-14-7-8(12)6-11(3)9(13)10-2/h4,8,12H,1,5-7H2,2-3H3,(H,10,13)", "smiles": "O=C(NC)N(C)CC(O)COCC=C"}, {"compound_id": 3439683, "pref_name": "4-CHLORO-2-{[2-(2-METHYL-5-NITRO-IMIDAZOL-1-YL)-ETHYLIMINO]-METHYL}-PHENOL", "inchikey": "JTPICLJDDBMMFB-VIZOYTHASA-N", "inchi": "InChI=1S/C13H13ClN4O3/c1-9-16-8-13(18(20)21)17(9)5-4-15-7-10-6-11(14)2-3-12(10)19/h2-3,6-8,19H,4-5H2,1H3/b15-7+", "smiles": "Cc1ncc([N+](=O)[O-])n1CC\\N=C\\c2cc(Cl)ccc2O"}, {"compound_id": 3446782, "pref_name": "ETHYL N-[(N-BENZOYLOXYCARBONYL-HEPTADECYLAMINO)SULFENYL]-2-(4-PHENOXYPHENOXY)ETHYL CARBAMATE", "inchikey": "UHDFJELQOXNCTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H60N2O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24-33-43(42(46)49-36-37-25-20-18-21-26-37)51-44(41(45)47-4-2)34-35-48-38-29-31-40(32-30-38)50-39-27-22-19-23-28-39/h18-23,25-32H,3-17,24,33-36H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCN(SN(CCOc1ccc(Oc2ccccc2)cc1)C(=O)OCC)C(=O)OCc3ccccc3"}, {"compound_id": 3427947, "pref_name": "(E)-3-[4-(4-CHLORO-BENZENESULFONYLAMINO)-PHENYL]-N-HYDROXY-ACRYLAMIDE ", "inchikey": "XYDHOUZMEAEBTG-XCVCLJGOSA-N", "inchi": "InChI=1S/C15H13ClN2O4S/c16-12-4-8-14(9-5-12)23(21,22)18-13-6-1-11(2-7-13)3-10-15(19)17-20/h1-10,18,20H,(H,17,19)/b10-3+", "smiles": "ONC(=O)\\C=C\\c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1"}, {"compound_id": 2124379, "pref_name": "ISOPROPAMIDE IODIDE", "inchikey": "BFSMWENDZZIWPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N2O.HI/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21;/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26);1H", "smiles": "CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[I-]"}, {"compound_id": 3255113, "pref_name": "6-(DIOCTADECYLAMINO)-6-OXOHEXANOIC ACID", "inchikey": "CCURTKJJWYUDJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43(41(44)37-33-34-38-42(45)46)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,45,46)", "smiles": "CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCCCC(=O)O"}, {"compound_id": 3256771, "pref_name": "1-(DIBROMOMETHYL)-3-PHENOXYBENZENE", "inchikey": "XGCVFGOKEISJGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10Br2O/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9,13H", "smiles": "BrC(Br)c1cc(Oc2ccccc2)ccc1"}, {"compound_id": 3211859, "pref_name": "1,4-BIS[[4-(1,1-DIMETHYLETHYL)PHENYL]THIO]-5,8-BIS(PHENYLTHIO)ANTHRAQUINONE", "inchikey": "GCKDMLWYMGYLTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C46H40O2S4/c1-45(2,3)29-17-21-33(22-18-29)51-37-27-28-38(52-34-23-19-30(20-24-34)46(4,5)6)42-41(37)43(47)39-35(49-31-13-9-7-10-14-31)25-26-36(40(39)44(42)48)50-32-15-11-8-12-16-32/h7-28H,1-6H3", "smiles": "O=C1C=2C(SC=3C=CC=CC3)=CC=C(SC=4C=CC=CC4)C2C(=O)C=5C(SC6=CC=C(C=C6)C(C)(C)C)=CC=C(SC7=CC=C(C=C7)C(C)(C)C)C15"}, {"compound_id": 3453444, "pref_name": "N-(2-CHLOROBENZYL)CINNAMAMIDE", "inchikey": "HWGBHHWVTSILOS-ZHACJKMWSA-N", "inchi": "InChI=1S/C16H14ClNO/c17-15-9-5-4-8-14(15)12-18-16(19)11-10-13-6-2-1-3-7-13/h1-11H,12H2,(H,18,19)/b11-10+", "smiles": "Clc1ccccc1CNC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3222884, "pref_name": "BENZENE, 1,1'-SULFINYLBIS(4-METHYL- (9CI)", "inchikey": "MJWNJEJCQHNDNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14OS/c1-11-3-7-13(8-4-11)16(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)c1ccc(C)cc1"}, {"compound_id": 3249655, "pref_name": "P-HYDROXYBENZALDEHYDE", "inchikey": "RGHHSNMVTDWUBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H", "smiles": "O=Cc1ccc(O)cc1"}, {"compound_id": 3449058, "pref_name": "(2-CHLOROPHENYL)(DIMETHOXYPHOSPHORYL)METHYL 2-(2,4-DICHLOROPHENOXY)ACETATE", "inchikey": "WLJNNKBDTBSXOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16Cl3O6P/c1-23-27(22,24-2)17(12-5-3-4-6-13(12)19)26-16(21)10-25-15-8-7-11(18)9-14(15)20/h3-9,17H,10H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)c2ccccc2Cl"}, {"compound_id": 3455419, "pref_name": "6-TERT-BUTOXY-2-HEXYL-4-(PIPERIDIN-1-YLMETHYL)-2H-PYRAN-3(6H)-ONE", "inchikey": "CPBRWRNKTGLADC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H37NO3/c1-5-6-7-9-12-18-20(23)17(16-22-13-10-8-11-14-22)15-19(24-18)25-21(2,3)4/h15,18-19H,5-14,16H2,1-4H3", "smiles": "CCCCCCC1OC(OC(C)(C)C)C=C(CN2CCCCC2)C1=O"}, {"compound_id": 3427995, "pref_name": "(PYRIMIDIN-2-YLAMINO)METHYLENEDIPHOSPHONIC ACID ", "inchikey": "BYYCOCMCTFIRHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3O6P2/c9-15(10,11)5(16(12,13)14)8-4-6-2-1-3-7-4/h1-3,5H,(H,6,7,8)(H2,9,10,11)(H2,12,13,14)", "smiles": "OP(=O)(O)C(Nc1ncccn1)P(=O)(O)O"}, {"compound_id": 3196726, "pref_name": "CYCLOPENT-2-EN-1-ONE-ETHYLENEACETAL", "inchikey": "ATFWVBMLTLPOHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-2-4-7(3-1)8-5-6-9-7/h1,3H,2,4-6H2", "smiles": "C1COC2(CCC=C2)O1"}, {"compound_id": 3248975, "pref_name": "N-DL-ALANYL-DL-METHIONINE", "inchikey": "FSHURBQASBLAPO-WDSKDSINSA-N", "inchi": "InChI=1/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)", "smiles": "O=C(O)C(NC(=O)C(N)C)CCSC"}, {"compound_id": 3262174, "pref_name": "2,6-DIMETHYL-5,7-OCTADIEN-2-OL", "inchikey": "IJFKZRMIRAVXRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3", "smiles": "CC(C=C)=C/CCC(C)(C)O"}, {"compound_id": 3244954, "pref_name": "BENZOIC ACID, 2-(4-CHLOROBENZOYL)-", "inchikey": "YWECCEXWKFHHQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)", "smiles": "OC(=O)c1c(cccc1)C(=O)c1ccc(Cl)cc1"}, {"compound_id": 3256725, "pref_name": "1,3-DIETHYL-2-METHYL-1H-IMIDAZO[4,5-B]QUINOXALINIUM TOLUENE-P-SULPHONATE", "inchikey": "JFURRASTIUWPPG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18N4.C7H8O3S/c1-4-17-10(3)18(5-2)14-13(17)15-11-8-6-7-9-12(11)16-14;1-6-2-4-7(5-3-6)11(8,9)10/h6-10H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)", "smiles": "O=S(=O)([O-])C1=CC=C(C=C1)C.N=1C=2C=CC=CC2N=C3C1N(CC)C(C)[NH+]3CC"}, {"compound_id": 3208845, "pref_name": "2-(AMINOOXY)-2-METHYLPROPIONIC ACID HYDROCHLORIDE", "inchikey": "ZJPZGAAOCIFBDI-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9NO3.ClH/c1-4(2,8-5)3(6)7;/h5H2,1-2H3,(H,6,7);1H", "smiles": "Cl.O=C(O)C(ON)(C)C"}, {"compound_id": 3446105, "pref_name": "3,6-DIMETHYL-9-(2-FLUORO-3-CHLORO-5-TRIFLUOROMETHYLPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8-(2H,5H,9H,10H)-DIONE", "inchikey": "OPNJMNJLMLMZDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClF4NO2/c1-9-3-14-19(16(29)5-9)18(20-15(28-14)4-10(2)6-17(20)30)12-7-11(22(25,26)27)8-13(23)21(12)24/h7-10,18,28H,3-6H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4cc(cc(Cl)c4F)C(F)(F)F)C(=O)CC(C)C3"}, {"compound_id": 3440980, "pref_name": "4-CHLORO-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]-TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "CHBOCPVISOIXBY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11ClN4O/c1-12-5-9(16-11(17-12)15-6-14)8-4-7(13)2-3-10(8)18-12/h2-4,9H,5H2,1H3,(H2,15,16,17)", "smiles": "CC12CC(N\\C(=N\\C#N)\\N1)c3cc(Cl)ccc3O2"}, {"compound_id": 3456998, "pref_name": "O,O'-DIMETHYL ALPHA-(4-CHLORO-2-FLUOROPHENOXYACETOXY)-ALPHA-(THIEN-2-YL)METHYLPHOSPHONATE", "inchikey": "JXMDGADBROAVJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15ClFO6PS/c1-20-24(19,21-2)15(13-4-3-7-25-13)23-14(18)9-22-12-6-5-10(16)8-11(12)17/h3-8,15H,9H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1F)c2cccs2"}, {"compound_id": 3262178, "pref_name": "1,3-DIOXEPIN, 2-(1-ETHYLPROPYL)-4,7-DIHYDRO-", "inchikey": "GFMHHNOUDDHEOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-3-9(4-2)10-11-7-5-6-8-12-10/h5-6,9-10H,3-4,7-8H2,1-2H3", "smiles": "CCC(CC)C1OCC=CCO1"}, {"compound_id": 3213050, "pref_name": "CYCLODODECANOL, 1-ACETATE", "inchikey": "AWJATTSJDXARCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-13(15)16-14-11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-12H2,1H3", "smiles": "CC(=O)OC1CCCCCCCCCCC1"}, {"compound_id": 3459741, "pref_name": "1-(5-(4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)-3-METHOXYPHENYL)-3-(4-((1-(4-NITROBENZYL)-1H-1,2,3-TRIAZOL-4-YL)METHOXY)PHENYL)-4,5-DIHYDROPYRAZOL-1-YL)ETHANONE", "inchikey": "PHTNJCXQBYHDDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H32N10O8/c1-24(48)45-34(28-9-16-35(36(17-28)53-2)55-37-22-44(42-39-37)20-26-5-12-31(13-6-26)47(51)52)18-33(40-45)27-7-14-32(15-8-27)54-23-29-21-43(41-38-29)19-25-3-10-30(11-4-25)46(49)50/h3-17,21-22,34H,18-20,23H2,1-2H3", "smiles": "COc1cc(ccc1Oc2cn(Cc3ccc(cc3)[N+](=O)[O-])nn2)C4CC(=NN4C(=O)C)c5ccc(OCc6cn(Cc7ccc(cc7)[N+](=O)[O-])nn6)cc5"}, {"compound_id": 3250917, "pref_name": "4-CHLOROPHENOXYACETIC ACID", "inchikey": "SODPIMGUZLOIPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)", "smiles": "C1=CC(=CC=C1OCC(=O)O)Cl"}, {"compound_id": 3198156, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-4-[(2-METHYL-5-NITROPHENYL)AZO]-N-(2-METHYLPHENYL)-", "inchikey": "NWDMDFAMCIHORB-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H36NOPS2/c1-4-6-23-34-30(35-24-7-5-2)29(31-25(3)32)33(26-17-11-8-12-18-26,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-22H,4-7,23-24H2,1-3H3/p+1", "smiles": "CCCCSC(=C(NC(=O)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)SCCCC"}, {"compound_id": 2321977, "pref_name": "AMG-208", "inchikey": "HEAIZQNMNCHNFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3", "smiles": "COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1"}, {"compound_id": 3219217, "pref_name": "2-[(O-NITROPHENYL)AZO]ACETOACETANILIDE", "inchikey": "FCUWHABSNJYYDW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14N4O4/c1-11(21)15(16(22)17-12-7-3-2-4-8-12)19-18-13-9-5-6-10-14(13)20(23)24/h2-10,15H,1H3,(H,17,22)", "smiles": "O=C(NC=1C=CC=CC1)C(N=NC=2C=CC=CC2[N+](=O)[O-])C(=O)C"}, {"compound_id": 3448752, "pref_name": "4-(2,6-DICHLOROPHENYL)-N-(4-METHOXYPHENYL)THIAZOL-2-AMINE", "inchikey": "FRPXIQKXAASKQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N2OS/c1-21-11-7-5-10(6-8-11)19-16-20-14(9-22-16)15-12(17)3-2-4-13(15)18/h2-9H,1H3,(H,19,20)", "smiles": "COc1ccc(Nc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 3221636, "pref_name": "SODIUM 1-AMINO-9,10-DIHYDRO-4-[[4-[(DIMETHYLAMINO)METHYL]PHENYL]AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "MMSZKPPPRBFAGX-UHFFFAOYSA-M", "inchi": "InChI=1/C23H21N3O5S.Na/c1-26(2)12-13-7-9-14(10-8-13)25-17-11-18(32(29,30)31)21(24)20-19(17)22(27)15-5-3-4-6-16(15)23(20)28;/h3-11,25H,12,24H2,1-2H3,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(C=C4)CN(C)C"}, {"compound_id": 3445392, "pref_name": "N-(4-METHOXYPHENYL)-6-METHYL-2-OXO-4-(PYRIDIN-4-YL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "OVUJJFZBRFPRBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N4O3/c1-11-15(17(23)21-13-3-5-14(25-2)6-4-13)16(22-18(24)20-11)12-7-9-19-10-8-12/h3-10,16H,1-2H3,(H,21,23)(H2,20,22,24)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c3ccncc3)cc1"}, {"compound_id": 3223056, "pref_name": "4-VINYLCYCLOHEXAN-1-OL", "inchikey": "MYKPQTQXWQAXPP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c1-2-7-3-5-8(9)6-4-7/h2,7-9H,1,3-6H2", "smiles": "OC1CCC(C=C)CC1"}, {"compound_id": 3207829, "pref_name": "N,2,2-TRIETHYL-3-METHYLBUTYRAMIDE", "inchikey": "SPHMMZWBAYSJSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23NO/c1-6-11(7-2,9(4)5)10(13)12-8-3/h9H,6-8H2,1-5H3,(H,12,13)", "smiles": "CCNC(=O)C(CC)(CC)C(C)C"}, {"compound_id": 3215002, "pref_name": "STEARYL ACETATE", "inchikey": "OIZXRZCQJDXPFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-19H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(C)=O"}, {"compound_id": 3232577, "pref_name": "1,2,3,4,5,6,7,8-OCTACHLORONAPHTHALENE", "inchikey": "RTNLUFLDZOAXIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10Cl8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12", "smiles": "Clc1c(Cl)c2c(c(Cl)c1Cl)c(Cl)c(Cl)c(Cl)c2Cl"}, {"compound_id": 3443826, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(4-CHLOROPHENYL)AMIDE", "inchikey": "RLVLPOVQXRQBQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClN3O4/c22-12-3-5-13(6-4-12)24-21(29)16-11-25(8-9-26)19-14-2-1-7-23-18(14)17(27)10-15(19)20(16)28/h1-7,10-11,26-27H,8-9H2,(H,24,29)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(Cl)cc2)C(=O)c3cc(O)c4ncccc4c13"}, {"compound_id": 3426978, "pref_name": "1-ACETYL-4-BENZYL-2-(THIAZOL-2-YL)SEMICARBAZIDE ", "inchikey": "FESSJQFCDVESNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O2S/c1-10(18)16-17(13-14-7-8-20-13)12(19)15-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,15,19)(H,16,18)", "smiles": "CC(=O)NN(C(=O)NCc1ccccc1)c2nccs2"}, {"compound_id": 3444879, "pref_name": "5-(3-(4-OXO-4H-CHROMEN-2-YL)BENZYL)THIAZOLIDINE-2,4-DIONE", "inchikey": "YYRQRFSCRNYWME-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13NO4S/c21-14-10-16(24-15-7-2-1-6-13(14)15)12-5-3-4-11(8-12)9-17-18(22)20-19(23)25-17/h1-8,10,17H,9H2,(H,20,22,23)", "smiles": "O=C1NC(=O)C(Cc2cccc(c2)C3=CC(=O)c4ccccc4O3)S1"}, {"compound_id": 3217275, "pref_name": "DIISOPROPYL [S-(R*,R*)]-TARTRATE", "inchikey": "XEBCWEDRGPSHQH-OCAPTIKFSA-N", "inchi": "InChI=1S/C10H18O6/c1-5(2)15-9(13)7(11)8(12)10(14)16-6(3)4/h5-8,11-12H,1-4H3/t7-,8+", "smiles": "CC(C)OC(=O)[C@@H](O)[C@@H](O)C(=O)OC(C)C"}, {"compound_id": 3194943, "pref_name": "TRIFLUOROETHYLENE", "inchikey": "MIZLGWKEZAPEFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C2HF3/c3-1-2(4)5/h1H", "smiles": "FC=C(F)F"}, {"compound_id": 3226914, "pref_name": "PENTANAMIDE, N-(2-CHLORO-5-NITROPHENYL)-4,4-DIMETHYL-3-OXO-", "inchikey": "HJVPUVSOKRKPPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15ClN2O4/c1-13(2,3)11(17)7-12(18)15-10-6-8(16(19)20)4-5-9(10)14/h4-6H,7H2,1-3H3,(H,15,18)", "smiles": "CC(C)(C)C(=O)CC(=O)Nc1c(Cl)ccc(c1)[N+](=O)[O-]"}, {"compound_id": 3216163, "pref_name": "2,2',3,3',4,5',6,6'-OCTACHLOROBIPHENYL", "inchikey": "LJQOBQLZTUSEJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Cl8/c13-3-1-6(16)11(19)12(20)7(3)8-9(17)4(14)2-5(15)10(8)18/h1-2H", "smiles": "ClC1=CC(Cl)=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl"}, {"compound_id": 3214717, "pref_name": "4-PENTANOLIDE", "inchikey": "GAEKPEKOJKCEMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3", "smiles": "CC1CCC(=O)O1"}, {"compound_id": 3449313, "pref_name": "3-BROMO-N1-(4-CHLORO-2-METHYLPHENYL)-N2-ISOPROPYLPHTHALAMIDE", "inchikey": "HFHRPBGKXBNKII-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18BrClN2O2/c1-10(2)21-18(24)16-13(5-4-6-14(16)19)17(23)22-15-8-7-12(20)9-11(15)3/h4-10H,1-3H3,(H,21,24)(H,22,23)", "smiles": "CC(C)NC(=O)c1c(Br)cccc1C(=O)Nc2ccc(Cl)cc2C"}, {"compound_id": 3212820, "pref_name": "SODIUM 2-((PENTADECAFLUOROHEPTYLSULPHONYLAMINO)METHYL)BENZENESULPHONATE", "inchikey": "JHMVZVXNXMPZIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8F15NO5S2.Na/c15-8(16,9(17,18)11(21,22)13(25,26)27)10(19,20)12(23,24)14(28,29)37(34,35)30-5-6-3-1-2-4-7(6)36(31,32)33;/h1-4,30H,5H2,(H,31,32,33);/q;+1/p-1", "smiles": "C1=C(CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=CC=C1)[S]([O-])(=O)=O.[Na+]"}, {"compound_id": 3234045, "pref_name": "6-CHLORO-2-METHYLANILINE", "inchikey": "WFNLHDJJZSJARK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8ClN/c1-5-3-2-4-6(8)7(5)9/h2-4H,9H2,1H3", "smiles": "Cc1cccc(Cl)c1N"}, {"compound_id": 3255363, "pref_name": "3,6-DIDEOXY-D-XYLO-HEXOSE", "inchikey": "KYPWIZMAJMNPMJ-KAZBKCHUSA-N", "inchi": "InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1", "smiles": "C[C@H]1O[C@H](O)[C@H](O)C[C@H]1O"}, {"compound_id": 3429074, "pref_name": "2-(4-DIMETHYLAMINOMETHYL-PHENOXY)-5,6-DIMETHOXY-INDAN-1-ONE ", "inchikey": "KNYWWPLXNVIQPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23NO4/c1-21(2)12-13-5-7-15(8-6-13)25-19-10-14-9-17(23-3)18(24-4)11-16(14)20(19)22/h5-9,11,19H,10,12H2,1-4H3", "smiles": "COc1cc2CC(Oc3ccc(CN(C)C)cc3)C(=O)c2cc1OC"}, {"compound_id": 3253993, "pref_name": "PRASUGREL", "inchikey": "DTGLZDAWLRGWQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3", "smiles": "CC(=O)Oc1cc2CN(CCc2s1)C(C(=O)C1CC1)c1ccccc1F"}, {"compound_id": 3253450, "pref_name": "3-PHENYL-2-PROPENYL PROPANOATE", "inchikey": "KGDJMNKPBUNHGY-RMKNXTFCSA-N", "inchi": "InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6+", "smiles": "CCC(=O)OC/C=C/c1ccccc1"}, {"compound_id": 3439033, "pref_name": "1-[(4-CHLORO-PHENYLCARBAMOYL)-METHYL]-3-(4-METHYLSULFANYL-PHENYL-CARBAMOYL)-PYRIDINIUM CHLORIDE", "inchikey": "WBEYNRKFWFLKAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18ClN3O2S.ClH/c1-28-19-10-8-18(9-11-19)24-21(27)15-3-2-12-25(13-15)14-20(26)23-17-6-4-16(22)5-7-17;/h2-13H,14H2,1H3,(H-,23,24,26,27);1H", "smiles": "[Cl-].CSc1ccc(NC(=O)c2ccc[n+](CC(=O)Nc3ccc(Cl)cc3)c2)cc1"}, {"compound_id": 3238694, "pref_name": "CP-122721", "inchikey": "ZIWFCOIGUNPHPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3", "smiles": "COC1=C(C=C(C=C1)OC(F)(F)F)CNC2CCCNC2C3=CC=CC=C3"}, {"compound_id": 3443626, "pref_name": "7,7-DIMETHYL-4-(6-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-3,4,7,8-TETRAHYDROQUINAZOLINE-2,5(1H,6H)-DIONE", "inchikey": "JEKLSXBLIKZYND-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O3/c1-10-4-5-13-11(6-10)7-12(18(25)21-13)17-16-14(22-19(26)23-17)8-20(2,3)9-15(16)24/h4-7,17H,8-9H2,1-3H3,(H,21,25)(H2,22,23,26)", "smiles": "Cc1ccc2NC(=O)C(=Cc2c1)C3NC(=O)NC4=C3C(=O)CC(C)(C)C4"}, {"compound_id": 3252530, "pref_name": "2-(HEPTADECENYL)-4,5-DIHYDRO-1H-IMIDAZOLE-1-ETHANOL", "inchikey": "BNGLZYYFFZFNDJ-WUKNDPDISA-N", "inchi": "InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h16-17,25H,2-15,18-21H2,1H3/b17-16+", "smiles": "CCCCCCCCCCCCCCC/C=C/C1=NCCN1CCO"}, {"compound_id": 3455975, "pref_name": "4-CYANOPHENYL PHENYLCARBAMATE", "inchikey": "HCNDKZNEGZASFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O2/c15-10-11-6-8-13(9-7-11)18-14(17)16-12-4-2-1-3-5-12/h1-9H,(H,16,17)", "smiles": "O=C(Nc1ccccc1)Oc2ccc(cc2)C#N"}, {"compound_id": 3215617, "pref_name": "BENZOIC ACID, 3-IODO-", "inchikey": "KVBWBCRPWVKFQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)", "smiles": "OC(=O)c1cc(I)ccc1"}, {"compound_id": 3212909, "pref_name": "5-CHLOROPYRIDIN-3-OL", "inchikey": "TUIDQYRZDZRHPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4ClNO/c6-4-1-5(8)3-7-2-4/h1-3,8H", "smiles": "Oc1cc(Cl)cnc1"}, {"compound_id": 3241603, "pref_name": "5-DODECYNE, 12-CHLORO-", "inchikey": "DJJGBABLSKSRGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-4,7-12H2,1H3", "smiles": "CCCCC#CCCCCCCCl"}, {"compound_id": 3193777, "pref_name": "BIS[(AMINOCYCLOHEXYL)METHYL]CYCLOHEXYLAMINE", "inchikey": "FTHHRNRAGXYFGY-UHFFFAOYSA-N", "inchi": "InChI=1/C20H39N3/c21-19(12-6-2-7-13-19)16-23(18-10-4-1-5-11-18)17-20(22)14-8-3-9-15-20/h18H,1-17,21-22H2", "smiles": "NC1(CN(CC2(N)CCCCC2)C3CCCCC3)CCCCC1"}, {"compound_id": 3428228, "pref_name": "3,5-DI-TERT-BUTYL-4-HYDROXYBENZOIC ACID ", "inchikey": "YEXOWHQZWLCHHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)", "smiles": "CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)O"}, {"compound_id": 3245112, "pref_name": "4,4'-(PHENYLMETHYLENE)BIS(N-METHYLANILINE)", "inchikey": "OPQNVMBGRKGHPG-UHFFFAOYSA-N", "smiles": "CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)NC"}, {"compound_id": 3258540, "pref_name": "ACETAMIDE, N-(9,10-DIHYDRO-2-PHENANTHRYL)-", "inchikey": "OQLAAWHUAYKEBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15NO/c1-11(18)17-14-8-9-16-13(10-14)7-6-12-4-2-3-5-15(12)16/h2-5,8-10H,6-7H2,1H3,(H,17,18)", "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3CC2"}, {"compound_id": 3251795, "pref_name": "A-[(METHYLAMINO)METHYL]BENZYL ALCOHOL", "inchikey": "ZCTYHONEGJTYQV-UHFFFAOYSA-N", "inchi": "InChI=1/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3", "smiles": "OC(C=1C=CC=CC1)CNC"}, {"compound_id": 2324764, "pref_name": "PFK-158", "inchikey": "IAJOMYABKVAZCN-AATRIKPKSA-N", "inchi": "InChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+", "smiles": "O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1"}, {"compound_id": 3206198, "pref_name": "QUINALDINE, 8-NITRO-", "inchikey": "UHPGVDHXHDPYQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O2/c1-7-5-6-8-3-2-4-9(12(13)14)10(8)11-7/h2-6H,1H3", "smiles": "Cc1ccc2cccc(c2n1)[N+](=O)[O-]"}, {"compound_id": 3456828, "pref_name": "5-(3-BROMO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "KTBPGGSQFFNCTE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11BrNO2PS/c1-12-14(15)11-6-9(13-14)7-3-2-4-8(10)5-7/h2-5,9H,6H2,1H3,(H,11,15)", "smiles": "COP1(=S)NCC(O1)c2cccc(Br)c2"}, {"compound_id": 3228014, "pref_name": "UNDEC-1-EN-3-YL ACETATE", "inchikey": "KQQKISBWTDGYIM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5,13H,2,4,6-11H2,1,3H3", "smiles": "O=C(OC(C=C)CCCCCCCC)C"}, {"compound_id": 3223728, "pref_name": "N-(4-CHLOROPHENYL)-N-(2-METHYL-2H-TETRAZOL-5-YLMETHYL)AMINE", "inchikey": "YYXSRZUODWOTLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H27ClN6O5/c1-22(21(32-3)33-4)20(31)19(14-9-15(24)16(30)10-17(14)34-22)29(11-18-25-27-28(2)26-18)13-7-5-12(23)6-8-13/h5-10,19-21,30-31H,11,24H2,1-4H3", "smiles": "CC1(C(C(c2cc(c(cc2O1)O)N)N(Cc1nnn(C)n1)c1ccc(cc1)Cl)O)C(OC)OC"}, {"compound_id": 3218170, "pref_name": "DIETHYL DIBUTYLPHOSPHORAMIDATE", "inchikey": "BSZXIHSHPYRELV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H28NO3P/c1-5-9-11-13(12-10-6-2)17(14,15-7-3)16-8-4/h5-12H2,1-4H3", "smiles": "CCCCN(CCCC)P(=O)(OCC)OCC"}, {"compound_id": 3451963, "pref_name": "N-(4-NITROPHENYL)-2-(4-OXOCYCLOHEXA-2,5-DIENYLIDENE)HYDRAZINECARBOXAMIDE", "inchikey": "TWAGJRSTAIUXKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O4/c18-12-7-3-10(4-8-12)15-16-13(19)14-9-1-5-11(6-2-9)17(20)21/h1-8H,(H2,14,16,19)", "smiles": "[O-][N+](=O)c1ccc(NC(=O)NN=C2C=CC(=O)C=C2)cc1"}, {"compound_id": 3261022, "pref_name": "UNDECANE-1,4-DIOL", "inchikey": "OQDSNPMZDSAHIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24O2/c1-2-3-4-5-6-8-11(13)9-7-10-12/h11-13H,2-10H2,1H3", "smiles": "OCCCC(O)CCCCCCC"}, {"compound_id": 3226242, "pref_name": "SANTALYL PHENYLACETATE", "inchikey": "FIZFZQIBGCHOJY-UHFFFAOYSA-N", "inchi": "InChI=1/C23H30O2/c1-17(16-25-22(24)14-19-9-5-4-6-10-19)8-7-13-23(3)18(2)20-11-12-21(23)15-20/h4-6,8-10,20-21H,2,7,11-16H2,1,3H3", "smiles": "O=C(OCC(=CCCC1(C(=C)C2CCC1C2)C)C)CC=3C=CC=CC3"}, {"compound_id": 3217558, "pref_name": "BENZENE, 1-(1-METHYLETHYL)-2-(1-PHENYLETHYL)-", "inchikey": "RVJXUBXQGJPVJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20/c1-13(2)16-11-7-8-12-17(16)14(3)15-9-5-4-6-10-15/h4-14H,1-3H3", "smiles": "CC(C)c1ccccc1C(C)c1ccccc1"}, {"compound_id": 3442269, "pref_name": "6-ALLYL-3-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(6H)-ONE", "inchikey": "HPPKWRVRPYCTCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClFN5O2/c1-3-5-22-9-10-15(20-22)19-21-23(16(10)24)13-8-14(25-6-4-2)11(17)7-12(13)18/h2-3,7-9H,1,5-6H2", "smiles": "Fc1cc(Cl)c(OCC#C)cc1N2N=Nc3nn(CC=C)cc3C2=O"}, {"compound_id": 3243251, "pref_name": "1,1,3,3,5-PENTAMETHYL-4,6-DINITRO-2,3-DIHYDRO-1H-INDENE", "inchikey": "UHWURQRPEIFIAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O4/c1-8-10(15(17)18)6-9-11(12(8)16(19)20)14(4,5)7-13(9,2)3/h6H,7H2,1-5H3", "smiles": "Cc1c(cc2c(c1N(=O)=O)C(C)(C)CC2(C)C)N(=O)=O"}, {"compound_id": 3238974, "pref_name": "8-QUINOLYL ACRYLATE", "inchikey": "XJCKBNNSMUEHQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c1-2-11(14)15-10-7-3-5-9-6-4-8-13-12(9)10/h2-8H,1H2", "smiles": "C=CC(=O)Oc1c2ncccc2ccc1"}, {"compound_id": 3443757, "pref_name": "(-)-(R)-1-(2-(2,3-DICHLOROPHENOXY)-1-PHENYLETHYL)-4-METHYLPIPERAZINE OXALATE", "inchikey": "WLPOPQWAXLIJCV-LMOVPXPDSA-N", "inchi": "InChI=1S/C19H22Cl2N2O.C2H2O4/c1-22-10-12-23(13-11-22)17(15-6-3-2-4-7-15)14-24-18-9-5-8-16(20)19(18)21;3-1(4)2(5)6/h2-9,17H,10-14H2,1H3;(H,3,4)(H,5,6)/t17-;/m0./s1", "smiles": "CN1CCN(CC1)[C@@H](COc2cccc(Cl)c2Cl)c3ccccc3.OC(=O)C(=O)O"}, {"compound_id": 3212445, "pref_name": "PERAFENSINE", "inchikey": "BHHDTFRLKOTSKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2", "smiles": "C1CN(CCN1)c2cc3ccccc3c(n2)c4ccccc4"}, {"compound_id": 3209115, "pref_name": "(Z)-1-(ALLYLOXY)HEX-3-ENE", "inchikey": "URXKWFQRCJODEE-WAYWQWQTSA-N", "inchi": "InChI=1/C9H16O/c1-3-5-6-7-9-10-8-4-2/h4-6H,2-3,7-9H2,1H3", "smiles": "O(CC=C)CCC=CCC"}, {"compound_id": 3430277, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-(3-(TRIFLUOROMETHYL)PHENYL)UREA", "inchikey": "LYHXSDWIWVVZPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15F3N6O/c21-20(22,23)12-2-1-3-14(10-12)27-19(30)26-13-6-4-11(5-7-13)15-8-9-25-18-16(15)17(24)28-29-18/h1-10H,(H2,26,27,30)(H3,24,25,28,29)", "smiles": "Nc1n[nH]c2nccc(c3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)cc3)c12"}, {"compound_id": 3443139, "pref_name": "ETHYL 4-(4-(3-(2-CHLORO-6-METHYLPHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "GGRNFOYPERWTCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23ClN4O2S2/c1-4-29-20(28)17-13(3)24-21(30)27-19(17)14-8-10-15(11-9-14)25-22(31)26-18-12(2)6-5-7-16(18)23/h5-11,19H,4H2,1-3H3,(H2,24,27,30)(H2,25,26,31)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3c(C)cccc3Cl)cc2"}, {"compound_id": 3215873, "pref_name": "2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL", "inchikey": "UPXPHJXYZGEBCW-SRFVWEJJSA-N", "inchi": "InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+/t17-/m1/s1", "smiles": "CCC[C@@H](O)CCC=CC=CC#CC#CC=CCO"}, {"compound_id": 3225307, "pref_name": "(2-METHYLPHENOXY)ACETIC ACID", "inchikey": "QJVXBRUGKLCUMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)", "smiles": "Cc1c(OCC(=O)O)cccc1"}, {"compound_id": 3236253, "pref_name": "CHOLESTA-3,5-DIENE", "inchikey": "RLHIRZFWJBOHHD-HKQCOZBKSA-N", "inchi": "InChI=1/C27H44/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h6,11-12,19-20,22-25H,7-10,13-18H2,1-5H3", "smiles": "C1=CCCC2(C1=CCC3C2CCC4(C)C(CCC34)C(C)CCCC(C)C)C"}, {"compound_id": 3219656, "pref_name": "BENZENEPROPANOL, .BETA.-PENTYL-", "inchikey": "CGMOOAUESLSUKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,14-15H,2-3,5,10-12H2,1H3", "smiles": "CCCCCC(CO)Cc1ccccc1"}, {"compound_id": 3229091, "pref_name": "FOSETYL", "inchikey": "VUERQRKTYBIULR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)", "smiles": "CCOP(O)=O"}, {"compound_id": 3229311, "pref_name": "ISOPROPYLBENZALDEHYDE", "inchikey": "DTALCVXXATYTQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-8(2)10-6-4-3-5-9(10)7-11/h3-8H,1-2H3", "smiles": "CC(C)c1ccccc1C=O"}, {"compound_id": 2125619, "pref_name": "ZALEPLON", "inchikey": "HUNXMJYCHXQEGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3", "smiles": "CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1"}, {"compound_id": 3429890, "pref_name": "(2E)-2-{5-BROMO-2-[(4-FLUOROBENZYL)OXY]BENZYLIDENE}HYDRAZINECARBOXIMIDAMIDE ", "inchikey": "CSJBWXMVHCGKCK-DNTJNYDQSA-N", "inchi": "InChI=1S/C15H14BrFN4O/c16-12-3-6-14(11(7-12)8-20-21-15(18)19)22-9-10-1-4-13(17)5-2-10/h1-8H,9H2,(H4,18,19,21)/b20-8+", "smiles": "NC(=N)N\\N=C\\c1cc(Br)ccc1OCc2ccc(F)cc2"}, {"compound_id": 3455543, "pref_name": "PYRENOCINE L", "inchikey": "WIHKAOUSEUGLJZ-JTQLQIEISA-N", "inchi": "InChI=1S/C14H20O6/c1-4-5-10(19-9(2)16)6-13-11(8-15)12(18-3)7-14(17)20-13/h7,10,15H,4-6,8H2,1-3H3/t10-/m0/s1", "smiles": "CCC[C@@H](CC1=C(CO)C(=CC(=O)O1)OC)OC(=O)C"}, {"compound_id": 3225287, "pref_name": "1-(1,2,3,4,5,6,7,8-OCTAHYDRO-8,8-DIMETHYL-2-NAPHTHYL)ETHAN-1-ONE", "inchikey": "OUKQZIZZUWSLMY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-10(15)12-7-6-11-5-4-8-14(2,3)13(11)9-12/h12H,4-9H2,1-3H3", "smiles": "O=C(C)C1CC2=C(CCCC2(C)C)CC1"}, {"compound_id": 3238420, "pref_name": "2-(HYDROXYMETHYL)-2-(((1-OXOOCTYL)OXY)METHYL)PROPANE-1,3-DIYL DIOCTANOATE", "inchikey": "DXUVYLAXKZHXPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H54O7/c1-4-7-10-13-16-19-26(31)34-23-29(22-30,24-35-27(32)20-17-14-11-8-5-2)25-36-28(33)21-18-15-12-9-6-3/h30H,4-25H2,1-3H3", "smiles": "CCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCC)COC(=O)CCCCCCC"}, {"compound_id": 3209045, "pref_name": "METHYL 2-(4-NITROPHENYL)PROPIONATE", "inchikey": "NWHFCRJVWNLNHP-UHFFFAOYSA-N", "inchi": "InChI=1/C10H11NO4/c1-7(10(12)15-2)8-3-5-9(6-4-8)11(13)14/h3-7H,1-2H3", "smiles": "O=C(OC)C(C1=CC=C(C=C1)[N+](=O)[O-])C"}, {"compound_id": 3457401, "pref_name": "2-(5-(4-CHLOROPHENYL)-1H-TETRAZOL-1-YL)-1,3,4-THIADIAZOLE", "inchikey": "MOQPMFJRLGXDBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H5ClN6S/c10-7-3-1-6(2-4-7)8-12-14-15-16(8)9-13-11-5-17-9/h1-5H", "smiles": "Clc1ccc(cc1)c2nnnn2c3nncs3"}, {"compound_id": 3259233, "pref_name": "2-HYDROXY-6-(TRIFLUOROMETHYL)NICOTINAMIDE", "inchikey": "BZMWJLRKOIRLSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5F3N2O2/c8-7(9,10)4-2-1-3(5(11)13)6(14)12-4/h1-2H,(H2,11,13)(H,12,14)", "smiles": "C1=C(C(=O)NC(=C1)C(F)(F)F)C(=O)N"}, {"compound_id": 3248145, "pref_name": "4-(1,1-DIMETHYLPROPYL)CYCLOHEXYL PROPIONATE", "inchikey": "GVISYVOTFWAAPI-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-5-13(15)16-12-9-7-11(8-10-12)14(3,4)6-2/h11-12H,5-10H2,1-4H3", "smiles": "O=C(OC1CCC(CC1)C(C)(C)CC)CC"}, {"compound_id": 3230149, "pref_name": "DISODIUM 3-HYDROXY-4-[[2-METHYL-4-[(O-TOLYL)AZO]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "DMYYMROEUDSFIN-UHFFFAOYSA-L", "inchi": "InChI=1/C24H20N4O7S2.2Na/c1-14-5-3-4-6-20(14)26-25-17-7-10-21(15(2)11-17)27-28-23-19-9-8-18(36(30,31)32)12-16(19)13-22(24(23)29)37(33,34)35;;/h3-13,29H,1-2H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(O)C2N=NC3=CC=C(N=NC=4C=CC=CC4C)C=C3C)S(=O)(=O)[O-]"}, {"compound_id": 3230080, "pref_name": "ATRIAL NATRIURETIC FACTOR PROHORMONE (102-126)", "inchikey": "PBSXKCQOTWYLMQ-LWECRCKRSA-N", "inchi": "InChI=1S/C112H177N39O35S3/c1-7-56(4)88(151-98(175)65(25-17-36-127-112(122)123)139-101(178)72(43-87(164)165)144-97(174)67(32-37-189-6)140-94(171)63(23-15-34-125-110(118)119)134-84(161)45-128-82(159)44-129-92(169)69(39-58-18-10-8-11-19-58)141-106(183)79(54-188)150-104(181)77(52-155)149-103(180)75(50-153)146-90(167)62(113)22-14-33-124-109(116)117)107(184)132-46-83(160)133-57(5)89(166)137-66(30-31-80(114)157)96(173)147-74(49-152)93(170)131-47-85(162)135-68(38-55(2)3)91(168)130-48-86(163)136-78(53-187)105(182)143-71(42-81(115)158)100(177)148-76(51-154)102(179)142-70(40-59-20-12-9-13-21-59)99(176)138-64(24-16-35-126-111(120)121)95(172)145-73(108(185)186)41-60-26-28-61(156)29-27-60/h8-13,18-21,26-29,55-57,62-79,88,152-156,187-188H,7,14-17,22-25,30-54,113H2,1-6H3,(H2,114,157)(H2,115,158)(H,128,159)(H,129,169)(H,130,168)(H,131,170)(H,132,184)(H,133,160)(H,134,161)(H,135,162)(H,136,163)(H,137,166)(H,138,176)(H,139,178)(H,140,171)(H,141,183)(H,142,179)(H,143,182)(H,144,174)(H,145,172)(H,146,167)(H,147,173)(H,148,177)(H,149,180)(H,150,181)(H,151,175)(H,164,165)(H,185,186)(H4,116,117,124)(H4,118,119,125)(H4,120,121,126)(H4,122,123,127)/t56-,57-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,88-/m0/s1", "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(O)=O"}, {"compound_id": 3236046, "pref_name": "FORMIC ACID", "inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)", "smiles": "OC=O"}, {"compound_id": 3122906, "pref_name": "FOSGEMCITABINE PALABENAMIDE", "inchikey": "NHTKGYOMICWFQZ-KKQYNPQSSA-N", "inchi": "InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1", "smiles": "C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1"}, {"compound_id": 3453744, "pref_name": "METHYL 1-{6-CHLORO-5-[4-DIFLUOROMETHYL-3-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZOL-1-YL]BENZOTHIAZOL-2-YLTHIO}ACETATE", "inchikey": "YGEUTMZQHDBYEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11ClF2N4O3S2/c1-6-19-21(14(23)20(6)12(16)17)9-4-8-10(3-7(9)15)26-13(18-8)25-5-11(22)24-2/h3-4,12H,5H2,1-2H3", "smiles": "COC(=O)CSc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(Cl)cc2s1"}, {"compound_id": 3439696, "pref_name": "(2S,3R,4S,5R,6R)-2-((1S,4AS,6S,7R,7AS)-6-ACETOXY-4-(METHOXYCARBONYL)-7-METHYL-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-1-YLOXY)-6-(PALMITOYLOXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIYL TRIACETATE", "inchikey": "CZTZNOXFYWFCNN-SAJIIJLBSA-N", "inchi": "InChI=1S/C41H64O15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(46)49-24-33-36(52-27(4)43)37(53-28(5)44)38(54-29(6)45)41(55-33)56-40-35-25(2)32(51-26(3)42)22-30(35)31(23-50-40)39(47)48-7/h23,25,30,32-33,35-38,40-41H,8-22,24H2,1-7H3/t25-,30+,32-,33+,35+,36+,37-,38+,40-,41-/m0/s1", "smiles": "CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3C[C@H](OC(=O)C)[C@H](C)[C@@H]23)C(=O)OC)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C"}, {"compound_id": 2320047, "pref_name": "METHYLDOPA (RACEMIC)", "inchikey": "CJCSPKMFHVPWAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)", "smiles": "CC(N)(Cc1ccc(O)c(O)c1)C(=O)O"}, {"compound_id": 3256374, "pref_name": "1-(6-METHOXY-1-NAPHTHYL)ETHAN-1-ONE", "inchikey": "WMGUVQVDQWMMBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c1-9(14)12-5-3-4-10-8-11(15-2)6-7-13(10)12/h3-8H,1-2H3", "smiles": "COc1cc2cccc(C(=O)C)c2cc1"}, {"compound_id": 3452522, "pref_name": "4-(4-(1H-BENZO[D]IMIDAZOL-1-YL)PHENYL)-6-PHENYLPYRIMIDIN-2-AMINE", "inchikey": "TUGMCSLQBIMNOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17N5/c24-23-26-20(16-6-2-1-3-7-16)14-21(27-23)17-10-12-18(13-11-17)28-15-25-19-8-4-5-9-22(19)28/h1-15H,(H2,24,26,27)", "smiles": "Nc1nc(cc(n1)c2ccc(cc2)n3cnc4ccccc34)c5ccccc5"}, {"compound_id": 3449040, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(PHENYLSULFINYL)IMIDAZO[1,2-A]PYRIDINE-3-SULFONAMIDE", "inchikey": "MLSDKQADAYVRNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N6O6S2/c1-31-15-12-16(32-2)23-19(22-15)24-20(27)25-34(29,30)18-17(21-14-10-6-7-11-26(14)18)33(28)13-8-4-3-5-9-13/h3-12H,1-2H3,(H2,22,23,24,25,27)", "smiles": "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(nc3ccccn23)S(=O)c4ccccc4)n1"}, {"compound_id": 3223158, "pref_name": "3-METHYLQUINOLINE", "inchikey": "DTBDAFLSBDGPEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3", "smiles": "Cc1cnc2ccccc2c1"}, {"compound_id": 3426658, "pref_name": "3-(1,2,5,6-TETRAHYDROPYRIDIN-3-YL)-1,2,4-OXADIAZOLE ", "inchikey": "BKFJSSZEZLOHAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O/c1-7-10-9(13-11-7)8-4-3-5-12(2)6-8/h4H,3,5-6H2,1-2H3", "smiles": "CN1CCC=C(C1)c2onc(C)n2"}, {"compound_id": 3201891, "pref_name": "2'-[3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY]-5'-FLUOROBUTYROPHENONE", "inchikey": "NMBNQRJDEPOXCP-UHFFFAOYSA-N", "inchi": "InChI=1/C17H26FNO3/c1-5-6-15(21)14-9-12(18)7-8-16(14)22-11-13(20)10-19-17(2,3)4/h7-9,13,19-20H,5-6,10-11H2,1-4H3", "smiles": "O=C(C1=CC(F)=CC=C1OCC(O)CNC(C)(C)C)CCC"}, {"compound_id": 3436621, "pref_name": "(3-BROMO-2-HYDROXY-4,6-DIMETHOXYPHENYL)(PHENYL)METHANONE", "inchikey": "CANDMIGKZBEBIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13BrO4/c1-19-10-8-11(20-2)13(16)15(18)12(10)14(17)9-6-4-3-5-7-9/h3-8,18H,1-2H3", "smiles": "COc1cc(OC)c(C(=O)c2ccccc2)c(O)c1Br"}, {"compound_id": 3445311, "pref_name": "4-[5-(1,4-BENZOQUINONYL)-3-(4-CHLOROPHENYL)PYRAZOL-1-YL]BENZENESULFONAMIDE", "inchikey": "DRJABONNZWUMCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14ClN3O4S/c22-14-3-1-13(2-4-14)19-12-20(18-11-16(26)7-10-21(18)27)25(24-19)15-5-8-17(9-6-15)30(23,28)29/h1-12H,(H2,23,28,29)", "smiles": "NS(=O)(=O)c1ccc(cc1)n2nc(cc2C3=CC(=O)C=CC3=O)c4ccc(Cl)cc4"}, {"compound_id": 3195819, "pref_name": "5-HYDROXYDULOXETINE", "inchikey": "MBVKPOXXMWDHKB-KRWDZBQOSA-N", "inchi": "InChI=1S/C18H19NO2S/c1-19-11-10-17(18-9-4-12-22-18)21-16-8-3-5-13-14(16)6-2-7-15(13)20/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1", "smiles": "CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2O"}, {"compound_id": 3214885, "pref_name": "ANTILLATOXIN", "inchikey": "TYCMYIZCBRIDDR-GHGXTVDISA-N", "inchi": "InChI=1S/C27H43N3O5/c1-16(2)23-25(33)28-15-22(32)35-24(17(3)12-11-13-27(7,8)9)19(5)18(4)14-21(31)29-20(6)26(34)30(23)10/h11-13,16,19-20,23-24H,4,14-15H2,1-3,5-10H3,(H,28,33)(H,29,31)/b13-11+,17-12+/t19-,20+,23+,24+/m1/s1", "smiles": "CC(C)[C@@H]1N(C)C(=O)[C@H](C)NC(=O)CC(=C)[C@@H](C)[C@@H](OC(=O)CNC1=O)C(C)=CC=CC(C)(C)C"}, {"compound_id": 3198776, "pref_name": "PHENOL, COMPD. WITH 2,3,4,6,7,8,9,10-OCTAHYDROPYRIMIDO[1,2-A]AZEPINE (1:1)", "inchikey": "MFYNHXMPPRNECN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16N2.C6H6O/c1-2-5-9-10-6-4-8-11(9)7-3-1;7-6-4-2-1-3-5-6/h1-8H2;1-5,7H", "smiles": "OC1=CC=CC=C1.C1CN=C2CCCCCN2C1"}, {"compound_id": 3246782, "pref_name": "METHYL HEXA-2,4-DIENOATE", "inchikey": "KWKVAGQCDSHWFK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3", "smiles": "CC=CC=CC(=O)OC"}, {"compound_id": 3430812, "pref_name": "OPHIOBOLIN A", "inchikey": "MWYYLZRWWNBROW-BDZRSQQBSA-N", "inchi": "InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1", "smiles": "C[C@H]1C[C@@H](O[C@@]12CC[C@]3(C)C[C@H]4[C@H](C(=O)C[C@@]4(C)O)\\C(=C/C[C@@H]23)\\C=O)C=C(C)C"}, {"compound_id": 3454441, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-1-CYANO-2,2-DIMETHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "LQEKOFCNJOODKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN2O/c1-10(11-4-6-12(16)7-5-11)18-13(19)15(9-17)8-14(15,2)3/h4-7,10H,8H2,1-3H3,(H,18,19)", "smiles": "CC(NC(=O)C1(CC1(C)C)C#N)c2ccc(Cl)cc2"}, {"compound_id": 3198070, "pref_name": "CHLOROPENTADECANE", "inchikey": "WFDSCHJVWDKDFK-UHFFFAOYSA-N", "inchi": "InChI=1/C15H31Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-15H2,1H3", "smiles": "ClCCCCCCCCCCCCCCC"}, {"compound_id": 3256578, "pref_name": "1-METHOXY-5,7-DIMETHYLOCT-4-ENE", "inchikey": "IPZATDUGRKALNA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O/c1-10(2)9-11(3)7-5-6-8-12-4/h7,10H,5-6,8-9H2,1-4H3", "smiles": "O(C)CCCC=C(C)CC(C)C"}, {"compound_id": 3257389, "pref_name": "D-LYXO-HEXOSE, 2-DEOXY-", "inchikey": "VRYALKFFQXWPIH-HSUXUTPPSA-N", "inchi": "InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1", "smiles": "OC[C@@H](O)[C@H](O)[C@H](O)CC=O"}, {"compound_id": 2125205, "pref_name": "SARECYCLINE HYDROCHLORIDE", "inchikey": "APPRLAGZQKOUFL-FIPJBXKNSA-N", "inchi": "InChI=1S/C24H29N3O8.ClH/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33;/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33);1H/t11-,13-,18-,24-;/m0./s1", "smiles": "CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl"}, {"compound_id": 3236800, "pref_name": "(S)-5-OXO-N,N-DIPENTYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "PVKBSNQSHLPBAK-ZDUSSCGKSA-N", "inchi": "InChI=1S/C15H28N2O2/c1-3-5-7-11-17(12-8-6-4-2)15(19)13-9-10-14(18)16-13/h13H,3-12H2,1-2H3,(H,16,18)/t13-/m1/s1", "smiles": "CCCCCN(CCCCC)C(=O)C1CCC(=O)N1"}, {"compound_id": 3262295, "pref_name": "1,1'-(4,6-DIHYDROXY-1,3-PHENYLENE)BISETHAN-1-ONE", "inchikey": "GEYCQLIOGQPPFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-5(11)7-3-8(6(2)12)10(14)4-9(7)13/h3-4,13-14H,1-2H3", "smiles": "CC(=O)c1cc(C(=O)C)c(O)cc1O"}, {"compound_id": 3235082, "pref_name": "ISO-C13 ALCOHOL, 2 EO", "inchikey": "DYAGSRJQSSBIBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H36O3/c1-17(2)11-9-7-5-3-4-6-8-10-13-19-15-16-20-14-12-18/h17-18H,3-16H2,1-2H3", "smiles": "OCCOCCOCCCCCCCCCCC(C)C"}, {"compound_id": 3217615, "pref_name": "ETHANOL, 2-(ETHYLPHENYLAMINO)-", "inchikey": "HYVGFUIWHXLVNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-2-11(8-9-12)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3", "smiles": "CCN(CCO)c1ccccc1"}, {"compound_id": 3442781, "pref_name": "3,5-BIS(P-METHOXYPHENYL)-N-METHOXYMETHYLENE-TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "VYWAQQNCOPHYRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO5S/c1-24-14-21-19(15-4-8-17(25-2)9-5-15)12-27(22,23)13-20(21)16-6-10-18(26-3)11-7-16/h4-11,19-20H,12-14H2,1-3H3", "smiles": "COCN1C(CS(=O)(=O)CC1c2ccc(OC)cc2)c3ccc(OC)cc3"}, {"compound_id": 3205730, "pref_name": "HYDROPEROXIDE, 1-PHENYLETHYL", "inchikey": "GQNOPVSQPBUJKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,9H,1H3", "smiles": "CC(OO)c1ccccc1"}, {"compound_id": 3252764, "pref_name": "BROMACIL", "inchikey": "CTSLUCNDVMMDHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)", "smiles": "O=C1C(Br)=C(/NC(=O)N1C(CC)C)C"}, {"compound_id": 3210740, "pref_name": "THIOPHENE, 2-PENTYL-", "inchikey": "NOYVOSGVFSEKPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3", "smiles": "CCCCCc1cccs1"}, {"compound_id": 3449298, "pref_name": "4-(2-CHLORO-4-DODECYLPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "RVHFJPGSQNTQBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H34ClF2NO/c1-2-3-4-5-6-7-8-9-10-11-13-20-16-17-21(22(28)18-20)25-19-32-27(31-25)26-23(29)14-12-15-24(26)30/h12,14-18,25H,2-11,13,19H2,1H3", "smiles": "CCCCCCCCCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(Cl)c1"}, {"compound_id": 3241678, "pref_name": "DIHYDROCARVYL ACETATE, (+/-)-", "inchikey": "TUSIZTVSUSBSQI-DLOVCJGASA-N", "inchi": "InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11-,12-/m0/s1", "smiles": "C[C@H]1CC[C@@H](C[C@@H]1OC(=O)C)C(=C)C"}, {"compound_id": 3242568, "pref_name": "ENDO-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL FORMATE", "inchikey": "RDWUNORUTVEHJF-IQJOONFLSA-N", "inchi": "InChI=1/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3", "smiles": "CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OC=O"}, {"compound_id": 3455922, "pref_name": "(Z)-2-[(4-METHOXYPHENYL)METHYLENE]-4,6-DIETHOXY-3(2H)-BENZOFURANONE", "inchikey": "OZMNLEIXMLYQKI-ZDLGFXPLSA-N", "inchi": "InChI=1S/C20H20O5/c1-4-23-15-11-16(24-5-2)19-17(12-15)25-18(20(19)21)10-13-6-8-14(22-3)9-7-13/h6-12H,4-5H2,1-3H3/b18-10-", "smiles": "CCOc1cc(OCC)c2C(=O)\\C(=C\\c3ccc(OC)cc3)\\Oc2c1"}, {"compound_id": 3206950, "pref_name": "1-(2-CHLOROPHENYL)-4,5-DIHYDRO-5-OXO-1H-PYRAZOLE-3-CARBOXYLIC ACID", "inchikey": "CXGIZOHEERRFKI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7ClN2O3/c11-6-3-1-2-4-8(6)13-9(14)5-7(12-13)10(15)16/h1-4H,5H2,(H,15,16)", "smiles": "O=C(O)C1=NN(C(=O)C1)C=2C=CC=CC2Cl"}, {"compound_id": 3253229, "pref_name": "PYROPHOSPHOROUS ACID", "inchikey": "ZJIPHXXDPROMEF-UHFFFAOYSA-N", "inchi": "InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h1-4H", "smiles": "OP(O)OP(O)O"}, {"compound_id": 3238994, "pref_name": "1,2-BENZENEDIAMINE, 4-CHLORO-N1-ETHYL-", "inchikey": "BYXHQRLOVDLFCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11ClN2/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5,11H,2,10H2,1H3", "smiles": "CCNc1ccc(Cl)cc1N"}, {"compound_id": 3454462, "pref_name": "N-(1-(4-CHLOROPHENYL)ETHYL)-3,3-DIMETHYL-2-(METHYLSULFONYL)BUTANAMIDE", "inchikey": "TYUDJCWFLOTDRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22ClNO3S/c1-10(11-6-8-12(16)9-7-11)17-14(18)13(15(2,3)4)21(5,19)20/h6-10,13H,1-5H3,(H,17,18)", "smiles": "CC(NC(=O)C(C(C)(C)C)S(=O)(=O)C)c1ccc(Cl)cc1"}, {"compound_id": 3238949, "pref_name": "HEXANAMIDE, N-[3-[(12-AMINODODECYL)AMINO]PROPYL]-6-[(1-OXOHEXYL)AMINO]-", "inchikey": "RYRBLABDYLACMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H56N4O2/c1-2-3-13-19-26(32)30-24-17-12-14-20-27(33)31-25-18-23-29-22-16-11-9-7-5-4-6-8-10-15-21-28/h29H,2-25,28H2,1H3,(H,30,32)(H,31,33)", "smiles": "CCCCCC(=O)NCCCCCC(=O)NCCCNCCCCCCCCCCCCN"}, {"compound_id": 3227686, "pref_name": "1-(O-CHLOROPHENYL)THIOUREA", "inchikey": "YZUKKTCDYSIWKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)", "smiles": "NC(=S)Nc1c(Cl)cccc1"}, {"compound_id": 3250887, "pref_name": "METHYLCHROMONE", "inchikey": "ABJKIHHNDMEBNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O2/c1-7-6-12-9-5-3-2-4-8(9)10(7)11/h2-6H,1H3", "smiles": "Cc1coc2c(cccc2)c1=O"}, {"compound_id": 3429247, "pref_name": "({4-[(S)-2-((S)-2-ACETYLAMINO-3-PHENYL-PROPIONYLAMINO)-2-CARBAMOYL-ETHYL]-PHENYL}-DIFLUORO-METHYL)-PHOSPHONIC ACID", "inchikey": "KPMMESISHWWXNM-ROUUACIJSA-N", "inchi": "InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1", "smiles": "CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N"}, {"compound_id": 3246885, "pref_name": "3,3'-(ETHYLENEDIOXY)DIPROPANE-1,2-DIOL", "inchikey": "QLKSFCHONRVCOU-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O6/c9-3-7(11)5-13-1-2-14-6-8(12)4-10/h7-12H,1-6H2", "smiles": "OCC(O)COCCOCC(O)CO"}, {"compound_id": 3455445, "pref_name": "N-HEXYL-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "FWRIBOWDXNVJOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21F3N2O3/c1-4-5-6-7-8-19(3)11(20)9-21-13-10(2)12(18-22-13)14(15,16)17/h4-9H2,1-3H3", "smiles": "CCCCCCN(C)C(=O)COc1onc(c1C)C(F)(F)F"}, {"compound_id": 3231869, "pref_name": "TOLAFENTRINE", "inchikey": "FVZJIAUYFDQQKJ-DQEYMECFSA-N", "inchi": "InChI=1S/C28H31N3O4S/c1-18-5-11-21(12-6-18)36(32,33)30-20-9-7-19(8-10-20)28-23-16-27(35-4)26(34-3)15-22(23)24-17-31(2)14-13-25(24)29-28/h5-12,15-16,24-25,30H,13-14,17H2,1-4H3/t24-,25-/m0/s1", "smiles": "COc1cc2[C@@H]3CN(C)CC[C@@H]3N=C(c4ccc(N[S](=O)(=O)c5ccc(C)cc5)cc4)c2cc1OC"}, {"compound_id": 3430171, "pref_name": "2-(2-(2-BROMO-4-METHYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "DASQGKZWVUCRSB-FLFQWRMESA-N", "inchi": "InChI=1S/C21H22BrN3OS/c1-4-15-6-8-16(9-7-15)23-20(26)12-17-13-27-21(25(17)3)24-19-10-5-14(2)11-18(19)22/h5-11,13H,4,12H2,1-3H3,(H,23,26)/b24-21-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(C)cc3Br)\\N2C)cc1"}, {"compound_id": 3435247, "pref_name": "3-FLUORO-BENZOIC ACID(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALEN-4-YLMETHYL ESTER", "inchikey": "WSNMJZCRTODFBM-ISJBWFOZSA-N", "inchi": "InChI=1S/C29H26FNO8/c1-33-24-8-16(9-25(34-2)28(24)35-3)26-18-10-22-23(38-14-37-22)11-19(18)27-21(13-39-31-27)20(26)12-36-29(32)15-5-4-6-17(30)7-15/h4-11,20-21,26H,12-14H2,1-3H3/t20-,21-,26+/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H](COC(=O)c3cccc(F)c3)[C@@H]4CON=C4c5cc6OCOc6cc25"}, {"compound_id": 3447605, "pref_name": "5,5-DIMETHYL-4-(2-PHENYLETHYL)-FURAN-2(5H)-ONE", "inchikey": "ZIAVDCXUCPNTFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16O2/c1-14(2)12(10-13(15)16-14)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC1(C)OC(=O)C=C1CCc2ccccc2"}, {"compound_id": 3228395, "pref_name": "2-THIO-2,4-OXAZOLIDINEDIONE", "inchikey": "GCSVNNODDIEGEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NO2S/c5-2-1-6-3(7)4-2/h1H2,(H,4,5,7)", "smiles": "O=C1COC(N1)=S"}, {"compound_id": 3445965, "pref_name": "N'-(2-HYDROXYBENZOYL)-6-METHYL-4-(3-NITROPHENYL)-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOHYDRAZIDE", "inchikey": "XOFSHABMRBHPAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N5O5S/c1-10-15(18(27)23-22-17(26)13-7-2-3-8-14(13)25)16(21-19(30)20-10)11-5-4-6-12(9-11)24(28)29/h2-9,16,25H,1H3,(H,22,26)(H,23,27)(H2,20,21,30)", "smiles": "CC1=C(C(NC(=S)N1)c2cccc(c2)[N+](=O)[O-])C(=O)NNC(=O)c3ccccc3O"}, {"compound_id": 3443316, "pref_name": "N-(3,4,-DIMETHOXYBENZYLIDENE)(PYRIDIN-3-YL)METHANAMINE", "inchikey": "UQEMKBSJFXHQAC-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H16N2O2/c1-18-14-6-5-12(8-15(14)19-2)9-17-11-13-4-3-7-16-10-13/h3-10H,11H2,1-2H3/b17-9+", "smiles": "COc1ccc(\\C=N\\Cc2cccnc2)cc1OC"}, {"compound_id": 3212305, "pref_name": "6-METHOXY-N2-PHENYLPYRIDINE-2,3-DIAMINE MONOHYDROCHLORIDE", "inchikey": "JUJNXNJFDKXSSR-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13N3O.ClH/c1-16-11-8-7-10(13)12(15-11)14-9-5-3-2-4-6-9;/h2-8H,13H2,1H3,(H,14,15);1H", "smiles": "Cl.N=1C(OC)=CC=C(N)C1NC=2C=CC=CC2"}, {"compound_id": 3222655, "pref_name": "N,N,N',N'-TETRAKIS(2,3-EPOXYPROPYL)-M-XYLENE-A,A'-DIAMINE", "inchikey": "SJPFBRJHYRBAGV-UHFFFAOYSA-N", "inchi": "InChI=1/C20H28N2O4/c1-2-15(5-21(7-17-11-23-17)8-18-12-24-18)4-16(3-1)6-22(9-19-13-25-19)10-20-14-26-20/h1-4,17-20H,5-14H2", "smiles": "O1CC1CN(CC2=CC=CC(=C2)CN(CC3OC3)CC4OC4)CC5OC5"}, {"compound_id": 3448093, "pref_name": "1-METHYL-2-[6'-(3',4'-METHYLENEDIOXYPHENYL]HEXYL]-4-QUINOLONE ", "inchikey": "NTOLOAOKRJSWIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25NO3/c1-24-18(15-21(25)19-10-6-7-11-20(19)24)9-5-3-2-4-8-17-12-13-22-23(14-17)27-16-26-22/h6-7,10-15H,2-5,8-9,16H2,1H3", "smiles": "CN1C(=CC(=O)c2ccccc12)CCCCCCc3ccc4OCOc4c3"}, {"compound_id": 2127401, "pref_name": "MK-2206", "inchikey": "ULDXWLCXEDXJGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)", "smiles": "NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1"}, {"compound_id": 3429882, "pref_name": "(E)-3-(4-(DIMETHYLAMINO)PHENYL)-1-(3-NITROPHENYL)PROP-2-EN-1-ONE ", "inchikey": "MAUZGQVCAOWWHD-DHZHZOJOSA-N", "inchi": "InChI=1S/C17H16N2O3/c1-18(2)15-9-6-13(7-10-15)8-11-17(20)14-4-3-5-16(12-14)19(21)22/h3-12H,1-2H3/b11-8+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2cccc(c2)[N+](=O)[O-])cc1"}, {"compound_id": 3243732, "pref_name": "1-(O-TOLYL)HEXANE-2,5-DIONE", "inchikey": "XSBXPCJZPZAVJT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H16O2/c1-10-5-3-4-6-12(10)9-13(15)8-7-11(2)14/h3-6H,7-9H2,1-2H3", "smiles": "O=C(C)CCC(=O)CC=1C=CC=CC1C"}, {"compound_id": 3215511, "pref_name": "2,3,4-TRIBROMOSTYRENE", "inchikey": "DOTSLXAPJSPHJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5Br3/c1-2-5-3-4-6(9)8(11)7(5)10/h2-4H,1H2", "smiles": "Brc1c(Br)c(Br)c(C=C)cc1"}, {"compound_id": 3439837, "pref_name": "5-CHLORO-3-(3-PHENETHYL-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YLIMINO)INDOLIN-2-ONE", "inchikey": "CEMGCRUUZYMUIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14ClN5OS/c19-12-7-8-14-13(10-12)16(17(25)20-14)23-24-15(21-22-18(24)26)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,22,26)(H,20,23,25)", "smiles": "Clc1ccc2NC(=O)\\C(=N/N3C(=S)NN=C3CCc4ccccc4)\\c2c1"}, {"compound_id": 3437140, "pref_name": "N-(4-BROMOPHENYL)-3-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)PROPANAMIDE", "inchikey": "UKEHFFMPMHCDAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13BrN4O2S/c17-12-3-5-13(6-4-12)19-14(22)7-9-24-16-21-20-15(23-16)11-2-1-8-18-10-11/h1-6,8,10H,7,9H2,(H,19,22)", "smiles": "Brc1ccc(NC(=O)CCSc2oc(nn2)c3cccnc3)cc1"}, {"compound_id": 3432570, "pref_name": "PYRIPROXYFEN", "inchikey": "NHDHVHZZCFYRSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3", "smiles": "CC(COc1ccc(Oc2ccccc2)cc1)Oc3ccccn3"}, {"compound_id": 3222667, "pref_name": "EBULOSIDE", "inchikey": "XKQWFBQKSSYGBS-WPHWWJDCSA-N", "smiles": "C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2OC(=O)CC(C)C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O"}, {"compound_id": 3217496, "pref_name": "N-HEXADECYLACRYLAMIDE", "inchikey": "BKWMQCLROIZNLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19(21)4-2/h4H,2-3,5-18H2,1H3,(H,20,21)", "smiles": "CCCCCCCCCCCCCCCCNC(=O)C=C"}, {"compound_id": 3201861, "pref_name": "4,9-DIHYDROXY-3,5,8,10-TETRAOXA-4,9-DIPHOSPHADODECANE-1,12-DIOL 4,9-DIOXIDE", "inchikey": "VZTUNSKRPZVUGG-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16O10P2/c7-1-3-13-17(9,10)15-5-6-16-18(11,12)14-4-2-8/h7-8H,1-6H2,(H,9,10)(H,11,12)", "smiles": "O=P(O)(OCCO)OCCOP(=O)(O)OCCO"}, {"compound_id": 3234302, "pref_name": "1,1,2,2,3,3,4,4-OCTAFLUORO-5-(VINYLOXY)PENTANE", "inchikey": "LIXQMBUPLJAAOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6F8O/c1-2-16-3-5(10,11)7(14,15)6(12,13)4(8)9/h2,4H,1,3H2", "smiles": "C(OC=C)C(F)(F)C(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3254992, "pref_name": "POTASSIUM OCTYL HYDROGEN PHOSPHATE", "inchikey": "VMUBRIXOHLRVGV-UHFFFAOYSA-M", "inchi": "InChI=1/C8H19O4P.K/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H2,9,10,11);/q;+1/p-1", "smiles": "[K+].OP([O-])(=O)OCCCCCCCC"}, {"compound_id": 3223730, "pref_name": "4,4'-METHYLENEBIS(2,6-DIMETHYLPHENYL CYANATE)", "inchikey": "JNCRKOQSRHDNIO-UHFFFAOYSA-N", "smiles": "CC1=C(OC#N)C(C)=CC(CC2=CC(C)=C(OC#N)C(C)=C2)=C1"}, {"compound_id": 3203832, "pref_name": "NIFLUMIC ACID MET 10 -256", "inchikey": "UWBOSKXZHAKNJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11F3N2O/c13-12(14,15)9-4-3-5-10(8-9)17-11(16)6-1-2-7-18/h1-8,17H,16H2", "smiles": "FC(F)(c1cc(NC(N)=CC=CC=O)ccc1)F"}, {"compound_id": 3260337, "pref_name": "BORIC ACID, MANGANESE(2+) SALT (1:1)(H2B4O7)", "inchikey": "CPWNSAYPDRQNHM-UHFFFAOYSA-N", "inchi": "InChI=1S/4B.Mn.7O/q4*+3;+2;7*-2", "smiles": "[B+3].[B+3].[B+3].[B+3].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Mn++]"}, {"compound_id": 3236658, "pref_name": "ANTHRAQUINONE, 1-AMINO-2,4-DIHYDROXY-", "inchikey": "QUXBARPXUAPKDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO4/c15-12-9(17)5-8(16)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,16-17H,15H2", "smiles": "Nc1c(O)cc(O)c2c1C(=O)c1ccccc1C2=O"}, {"compound_id": 3199827, "pref_name": "STARCH ACETATE", "inchikey": "MKRNVBXERAPZOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H50O21/c1-9-15(34)16(35)24(13(7-32)44-9)49-28-20(39)18(37)25(50-29-26(45-10(2)33)21(40)23(42-4)12(6-31)47-29)14(48-28)8-43-27-19(38)17(36)22(41-3)11(5-30)46-27/h9,11-32,34-40H,5-8H2,1-4H3", "smiles": "COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OC(C)=O)OC1CO"}, {"compound_id": 3440684, "pref_name": "5-(5-(4-(2-BROMO-1,1,2-TRIFLUOROETHOXY)PHENYL)-3,4-DIMETHYLTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "FHCGEUNSQGCFPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17BrClF4N3OS/c1-11-12(2)19(21-30-20(31-32(21)3)17-15(25)5-4-6-16(17)26)34-18(11)13-7-9-14(10-8-13)33-23(28,29)22(24)27/h4-10,22H,1-3H3", "smiles": "Cc1c(C)c(sc1c2ccc(OC(F)(F)C(F)Br)cc2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3257681, "pref_name": "DIETHOXYDIPHENYLSILANE", "inchikey": "ZZNQQQWFKKTOSD-UHFFFAOYSA-N", "inchi": "InChI=1/C16H20O2Si/c1-3-17-19(18-4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3", "smiles": "O(CC)[Si](OCC)(C=1C=CC=CC1)C=2C=CC=CC2"}, {"compound_id": 3204465, "pref_name": "4-ETHYL-3-ISOPROPYL-1,2,3-OXADIAZOLIDIN-5-ONE", "inchikey": "FWYCJEBMNLZTMX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14N2O2/c1-4-6-7(10)11-8-9(6)5(2)3/h5-6,8H,4H2,1-3H3", "smiles": "O=C1ONN(C(C)C)C1CC"}, {"compound_id": 3219732, "pref_name": "3-OXO-N-PHENYL-2-(1H-1,2,4-TRIAZOL-3-YLAZO)BUTYRAMIDE", "inchikey": "APVVINPHMLWROB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H12N6O2/c1-8(19)10(16-18-12-13-7-14-17-12)11(20)15-9-5-3-2-4-6-9/h2-7,10H,1H3,(H,15,20)(H,13,14,17)", "smiles": "CC(=O)C(N=Nc1ncnn1)C(=O)Nc2ccccc2"}, {"compound_id": 3448388, "pref_name": "S,S'-2-((DIMETHYLAMINO)METHYL)PROPANE-1,3-DIYL DICARBAMOTHIOATE HYDROCHLORIDE HYDRATE", "inchikey": "IRIQOMYMEMSODQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17N3O2S2.ClH.H2O/c1-11(2)3-6(4-14-7(9)12)5-15-8(10)13;;/h6H,3-5H2,1-2H3,(H2,9,12)(H2,10,13);1H;1H2", "smiles": "O.Cl.CN(C)CC(CSC(=O)N)CSC(=O)N"}, {"compound_id": 3446982, "pref_name": "2-ISOPROPYL-6-METHYL-N-(4-(TRIFLUOROMETHOXY)PHENYL)PYRIMIDIN-4-AMINE", "inchikey": "CQTRWWGAVDGCAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16F3N3O/c1-9(2)14-19-10(3)8-13(21-14)20-11-4-6-12(7-5-11)22-15(16,17)18/h4-9H,1-3H3,(H,19,20,21)", "smiles": "CC(C)c1nc(C)cc(Nc2ccc(OC(F)(F)F)cc2)n1"}, {"compound_id": 3226287, "pref_name": "RANITIDINE MET 12 -491", "inchikey": "NBIHEHAKKRGYCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31ClN4O9S/c1-21-13(8-23(30)31)22-6-7-34-10-12-5-4-11(32-12)9-24(2,3,20)18-16(27)14(25)15(26)17(33-18)19(28)29/h4-5,8,14-18,21-22,25-27H,6-7,9-10H2,1-3H3,(H,28,29)", "smiles": "S(Cc1oc(CN(C2C(C(C(C(O2)C(O)=O)O)O)O)(C)(Cl)C)cc1)CCNC(NC)=CN(=O)=O"}, {"compound_id": 3453910, "pref_name": "METHYL 2-(3-(3,4-DIMETHYLPHENOXY)PHENYL)-2-METHOXYACETATE", "inchikey": "DKTJLBDUVHDYPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20O4/c1-12-8-9-16(10-13(12)2)22-15-7-5-6-14(11-15)17(20-3)18(19)21-4/h5-11,17H,1-4H3", "smiles": "COC(C(=O)OC)c1cccc(Oc2ccc(C)c(C)c2)c1"}, {"compound_id": 3223973, "pref_name": "2-[3-[3-[4-(ETHOXYCARBONYL)PIPERAZIN-1-YL]-5,5-DIMETHYLCYCLOHEX-2-EN-1-YLIDENE]PROP-1-ENYL]-3-ETHYLBENZOTHIAZOLIUM PERCHLORATE", "inchikey": "VBCUGCNEFSBBMY-UHFFFAOYSA-M", "inchi": "InChI=1/C27H36N3O2S.ClHO4/c1-5-30-23-11-7-8-12-24(23)33-25(30)13-9-10-21-18-22(20-27(3,4)19-21)28-14-16-29(17-15-28)26(31)32-6-2;2-1(3,4)5/h7-13,18H,5-6,14-17,19-20H2,1-4H3;(H,2,3,4,5)/q+1;/p-1", "smiles": "O=C(OCC)N1CCN(C2=CC(=CC=CC=3SC=4C=CC=CC4[N+]3CC)CC(C)(C)C2)CC1.O=Cl(=O)(=O)[O-]"}, {"compound_id": 3443961, "pref_name": "N-(5-(BENZYLTHIO)-1,3,4-THIADIAZOL-2-YL)-2-METHYLQUINOLINE-4-CARBOXAMIDE", "inchikey": "KALPZBIJEKOVTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4OS2/c1-13-11-16(15-9-5-6-10-17(15)21-13)18(25)22-19-23-24-20(27-19)26-12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,22,23,25)", "smiles": "Cc1cc(C(=O)Nc2nnc(SCc3ccccc3)s2)c4ccccc4n1"}, {"compound_id": 3240908, "pref_name": "IMPERATORIN", "inchikey": "OLOOJGVNMBJLLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3", "smiles": "CC(=CCOc1c2oc(=O)ccc2cc2c1occ2)C"}, {"compound_id": 2324272, "pref_name": "ESTETROL", "inchikey": "AJIPIJNNOJSSQC-NYLIRDPKSA-N", "inchi": "InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1", "smiles": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O"}, {"compound_id": 3203108, "pref_name": "4-METHYL-5-PHENYL-1,3-OXAZOLIDIN-2-ONE", "inchikey": "PPIBJOQGAJBQDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)", "smiles": "CC1NC(=O)OC1c2ccccc2"}, {"compound_id": 3197563, "pref_name": "4-(HYDROXYMETHYL)-N-(2-PHENYLPYRAZOL-3-YL)BENZENESULFONAMIDE", "inchikey": "QWBFRRFWEZMWIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O3S/c20-12-13-6-8-15(9-7-13)23(21,22)18-16-10-11-17-19(16)14-4-2-1-3-5-14/h1-11,18,20H,12H2", "smiles": "c1ccc(cc1)n1c(ccn1)NS(=O)(=O)c1ccc(cc1)CO"}, {"compound_id": 3255627, "pref_name": "PHENOL, 4,4'-(1,1-DIOXIDO-3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS(2-METHYL-, SODIUM SALT (1:1)", "inchikey": "FMKJVYROEYMYFV-UHFFFAOYSA-M", "inchi": "InChI=1/C21H18O5S.Na/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21;/h3-12,22-23H,1-2H3;/q;+1/p-1", "smiles": "[Na+].CC1=CC(=CC=C1[O-])C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(C)=C(O)C=C1"}, {"compound_id": 3214970, "pref_name": "6-METHYL-2,3,4,8-TETRACHLORODIBENZOFURAN", "inchikey": "OIWCQHWBWRPQBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Cl4O/c1-5-2-6(14)3-7-8-4-9(15)10(16)11(17)13(8)18-12(5)7/h2-4H,1H3", "smiles": "Cc1cc(Cl)cc2c3cc(Cl)c(Cl)c(Cl)c3oc12"}, {"compound_id": 3262176, "pref_name": "1,3-DIMERCAPTO-2-PROPANOL", "inchikey": "WNPSAOYKQQUALV-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8OS2/c4-3(1-5)2-6/h3-6H,1-2H2", "smiles": "OC(CS)CS"}, {"compound_id": 3251718, "pref_name": "TERT-BUTYLHYDROQUINONE", "inchikey": "BGNXCDMCOKJUMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3", "smiles": "CC(C)(C)C1=C(C=CC(=C1)O)O"}, {"compound_id": 3223668, "pref_name": "METHYL 2-METHYLLACTATE", "inchikey": "XYVQFUJDGOBPQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-5(2,7)4(6)8-3/h7H,1-3H3", "smiles": "COC(=O)C(C)(C)O"}, {"compound_id": 3231638, "pref_name": "1-[(4-BENZOYLPHENYL)METHYL]PYRIDINIUM BROMIDE", "inchikey": "RJVZVOBINMXCGC-UHFFFAOYSA-M", "inchi": "InChI=1/C19H16NO.BrH/c21-19(17-7-3-1-4-8-17)18-11-9-16(10-12-18)15-20-13-5-2-6-14-20;/h1-14H,15H2;1H/q+1;/p-1", "smiles": "[Br-].O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C[N+]=3C=CC=CC3"}, {"compound_id": 3211431, "pref_name": "ETHYL 2-HEXYL-4-OXOCYCLOHEXANECARBOXYLATE", "inchikey": "DJUSCERMQZVELF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O3/c1-3-5-6-7-8-12-11-13(16)9-10-14(12)15(17)18-4-2/h12,14H,3-11H2,1-2H3", "smiles": "O=C(OCC)C1CCC(=O)CC1CCCCCC"}, {"compound_id": 3250673, "pref_name": "BENZYL [1-(AMINOCARBONYL)-2-[(METHYLSULPHONYL)OXY]PROPYL]CARBAMATE", "inchikey": "FKFRPOGPNHJBGP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H18N2O6S/c1-9(21-22(2,18)19)11(12(14)16)15-13(17)20-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H2,14,16)(H,15,17)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)N)C(OS(=O)(=O)C)C"}, {"compound_id": 3449015, "pref_name": "1-BENZYL-3-(HYDROXY(3-(TRIFLUOROMETHYL)PHENYL)METHYL)PIPERIDIN-2-ONE", "inchikey": "XFZQSLDOQKXJIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20F3NO2/c21-20(22,23)16-9-4-8-15(12-16)18(25)17-10-5-11-24(19(17)26)13-14-6-2-1-3-7-14/h1-4,6-9,12,17-18,25H,5,10-11,13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3cccc(c3)C(F)(F)F"}, {"compound_id": 3233427, "pref_name": "MONOHYDROXYMETHOXYCHLOR", "inchikey": "BUZUQNXGKRJIJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl3O2/c1-20-13-8-4-11(5-9-13)14(15(16,17)18)10-2-6-12(19)7-3-10/h2-9,14,19H,1H3", "smiles": "COc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl"}, {"compound_id": 3428380, "pref_name": "TERT-BUTYL 4'-((3-BUTYL-1-(2-CHLORO-5-PROPIONAMIDOPHENYL)-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)BIPHENYL-2-YLSULFONYLCARBAMATE ", "inchikey": "BRBKSPFRJQPDPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H38ClN5O6S/c1-6-8-13-29-36-39(27-20-24(18-19-26(27)34)35-30(40)7-2)32(42)38(29)21-22-14-16-23(17-15-22)25-11-9-10-12-28(25)46(43,44)37-31(41)45-33(3,4)5/h9-12,14-20H,6-8,13,21H2,1-5H3,(H,35,40)(H,37,41)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CC)ccc4Cl"}, {"compound_id": 3205167, "pref_name": "(6R-CIS)-3-(ACETOXYMETHYL)-7-AMINO-7-METHOXY-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID", "inchikey": "RFTYZLNBEGIZRP-WDEREUQCSA-N", "inchi": "InChI=1/C11H14N2O6S/c1-5(14)19-3-6-4-20-10-11(12,18-2)9(17)13(10)7(6)8(15)16/h10H,3-4,12H2,1-2H3,(H,15,16)", "smiles": "O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2(OC)N"}, {"compound_id": 3437184, "pref_name": "(2R,3R,4S,5R)-2-(6-(6,7-DIHYDRO-5H-INDENO[5,6-D][1,3]DIOXOL-5-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "OEIZOYDXWDYTCO-CFIDXFGRSA-N", "inchi": "InChI=1S/C20H21N5O6/c26-5-14-16(27)17(28)20(31-14)25-7-23-15-18(21-6-22-19(15)25)24-11-2-1-9-3-12-13(4-10(9)11)30-8-29-12/h3-4,6-7,11,14,16-17,20,26-28H,1-2,5,8H2,(H,21,22,24)/t11?,14-,16-,17-,20-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCc5cc6OCOc6cc45)ncnc23"}, {"compound_id": 3254272, "pref_name": "ACETIC ACID, ALUMINUM SALT (3:1)", "inchikey": "WCOATMADISNSBV-UHFFFAOYSA-K", "inchi": "InChI=1S/3C2H4O2.Al/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3", "smiles": "CC(=O)[O-].CC(=O)[O-].O[Al+2]"}, {"compound_id": 3435818, "pref_name": "3-(2,4-DIMETHOXY-PHENYL)-5-[3-METHOXY-4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-4,5-DIHYDRO-ISOXAZOLE", "inchikey": "DUSVOZUQPXSXHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N2O5/c1-28-19-7-8-21(24(17-19)29-2)22-16-20(32-26-22)14-18-6-9-23(25(15-18)30-3)31-13-12-27-10-4-5-11-27/h6-9,15,17,20H,4-5,10-14,16H2,1-3H3", "smiles": "COc1ccc(C2=NOC(Cc3ccc(OCCN4CCCC4)c(OC)c3)C2)c(OC)c1"}, {"compound_id": 3204785, "pref_name": "FIPRONIL AMIDE", "inchikey": "OPPWTDFHAFPGOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2F6N4O2S/c13-4-1-3(11(15,16)17)2-5(14)7(4)24-9(21)8(6(23-24)10(22)25)27(26)12(18,19)20/h1-2H,21H2,(H2,22,25)", "smiles": "NC(=O)c1nn(c(N)c1S(=O)C(F)(F)F)-c1c(Cl)cc(cc1Cl)C(F)(F)F"}, {"compound_id": 3228717, "pref_name": "A,4-DIMETHYLCYCLOHEX-3-ENE-1-ACETALDEHYDE", "inchikey": "UMEJBWOWZDRULR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,9-10H,4-6H2,1-2H3", "smiles": "O=CC(C)C1CC=C(C)CC1"}, {"compound_id": 3259677, "pref_name": "1H,1H-HEPTAFLUOROBUTYLAMINE", "inchikey": "WBGBQSRNXPVFDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4F7N/c5-2(6,1-12)3(7,8)4(9,10)11/h1,12H2", "smiles": "NCC(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3236162, "pref_name": "CARAZOLOL", "inchikey": "BQXQGZPYHWWCEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3", "smiles": "CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12"}, {"compound_id": 3240324, "pref_name": "NPT 15392", "inchikey": "DBELWIOZROYTKZ-UNXYVOJBSA-N", "inchi": "InChI=1S/C14H21N4O2/c1-3-4-5-6-7-11(10(2)19)18-9-17-12-13(18)15-8-16-14(12)20/h8,10-12,19H,3-7H2,1-2H3/q+1/t10-,11?,12?/m0/s1", "smiles": "CCCCCCC([C@H](C)O)[N+]1=C=NC2=C1NC=NC2=O"}, {"compound_id": 3208199, "pref_name": "4-[4-(ISOPROPYL)PHENYL]-3-METHYLBUT-3-EN-2-ONE", "inchikey": "WBHFPFIOLVKAIH-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O/c1-10(2)14-7-5-13(6-8-14)9-11(3)12(4)15/h5-10H,1-4H3", "smiles": "O=C(C(=CC1=CC=C(C=C1)C(C)C)C)C"}, {"compound_id": 3233515, "pref_name": "2-METHYL-1-NAPHTHOL", "inchikey": "SRJCJJKWVSSELL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-7,12H,1H3", "smiles": "Cc1ccc2ccccc2c1O"}, {"compound_id": 3450349, "pref_name": "27-HYDROXY MILBEMYCIN A3", "inchikey": "TYMMPWQKSSEJCA-KXEJHRFISA-N", "inchi": "InChI=1S/C31H44O8/c1-17-7-6-8-24-28(33)37-27-26(32)20(4)14-25(31(24,27)35)29(34)36-23-15-22(10-9-18(2)13-17)39-30(16-23)12-11-19(3)21(5)38-30/h6-9,14,17,19,21-23,25-28,32-33,35H,10-13,15-16H2,1-5H3/b7-6+,18-9+,24-8+/t17-,19-,21+,22+,23-,25-,26+,27+,28?,30-,31+/m0/s1", "smiles": "C[C@@H]1C\\C(=C\\C[C@@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@@H](C)O3)O2)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC(O)\\C(=C/C=C/1)\\[C@@]45O)\\C"}, {"compound_id": 2124150, "pref_name": "HALOPERIDOL", "inchikey": "LNEPOXFFQSENCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2", "smiles": "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1"}, {"compound_id": 3455765, "pref_name": "(+/-)-REL-(1S,3AS,4R,6AR)-4-(2,6-DIMETHOXYPHENOXY)-1-(2-METHOXY-5-(2-(2-METHOXYETHOXY)ETHOXY)PHENYL)HEXAHYDROFURO[3,4-C]FURAN-3A-OL", "inchikey": "SRNWEQVLWJCVGS-KYTRFIICSA-N", "inchi": "InChI=1S/C26H34O10/c1-28-10-11-32-12-13-33-17-8-9-20(29-2)18(14-17)23-19-15-34-25(26(19,27)16-35-23)36-24-21(30-3)6-5-7-22(24)31-4/h5-9,14,19,23,25,27H,10-13,15-16H2,1-4H3/t19-,23-,25-,26-/m1/s1", "smiles": "COCCOCCOc1ccc(OC)c(c1)[C@H]2OC[C@]3(O)[C@@H](Oc4c(OC)cccc4OC)OC[C@H]23"}, {"compound_id": 3217465, "pref_name": "2-METHYL-1,4-DIOXECANE-5,10-DIONE", "inchikey": "VGHCVSPDKSEROA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14O4/c1-7-6-12-8(10)4-2-3-5-9(11)13-7/h7H,2-6H2,1H3", "smiles": "O=C1OCC(OC(=O)CCCC1)C"}, {"compound_id": 3241138, "pref_name": "ETHYL 2-AMINO-5-ETHYL-3-THENOATE", "inchikey": "WJZCEFNVWQJNQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO2S/c1-3-6-5-7(8(10)13-6)9(11)12-4-2/h5H,3-4,10H2,1-2H3", "smiles": "CCOC(=O)c1c(N)sc(CC)c1"}, {"compound_id": 3217362, "pref_name": "(2Z)-2-BENZYLIDENE-4-METHYL-3-OXO-N-PHENYLPENTANAMIDE", "inchikey": "SMUFHBOCNIUNPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO2/c1-14(2)18(21)17(13-15-9-5-3-6-10-15)19(22)20-16-11-7-4-8-12-16/h3-14H,1-2H3,(H,20,22)", "smiles": "CC(C)C(=O)C(=Cc1ccccc1)C(=O)Nc1ccccc1"}, {"compound_id": 3454362, "pref_name": "4-CHLORO-3-ETHYL-1-METHYL-N-((6-(2,2,3,3,3-PENTAFLUOROPROPOXY)PYRIDIN-3-YL)METHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "ZIOCSAWMKXWLRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16ClF5N4O2/c1-3-10-12(17)13(26(2)25-10)14(27)24-7-9-4-5-11(23-6-9)28-8-15(18,19)16(20,21)22/h4-6H,3,7-8H2,1-2H3,(H,24,27)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(OCC(F)(F)C(F)(F)F)nc2)c1Cl"}, {"compound_id": 3196075, "pref_name": "ACETIC ACID, THIODI-, DIBUTYL ESTER", "inchikey": "RIQXZINBEMXOOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O4S/c1-3-5-7-15-11(13)9-17-10-12(14)16-8-6-4-2/h3-10H2,1-2H3", "smiles": "CCCCOC(=O)CSCC(=O)OCCCC"}, {"compound_id": 3459669, "pref_name": "(E)-3-(5-(3-FLUOROBENZYLIDENEAMINO)-1,3,4-OXADIAZOL-2-YL)-2H-CHROMEN-2-ONE", "inchikey": "CWOIBVFBEMVNPJ-KEBDBYFISA-N", "inchi": "InChI=1S/C18H10FN3O3/c19-13-6-3-4-11(8-13)10-20-18-22-21-16(25-18)14-9-12-5-1-2-7-15(12)24-17(14)23/h1-10H/b20-10+", "smiles": "Fc1cccc(\\C=N\\c2oc(nn2)C3=Cc4ccccc4OC3=O)c1"}, {"compound_id": 3231363, "pref_name": "4-(2-PHENYLDIAZENYL)BENZENESULFONIC ACID", "inchikey": "AJMNDPOSKIBVGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H,(H,15,16,17)/b14-13+", "smiles": "OS(=O)(=O)c1ccc(cc1)N=Nc1ccccc1"}, {"compound_id": 3262251, "pref_name": "1H-PYRAZOLE, 3,5-DIPHENYL-", "inchikey": "JXHKUYQCEJILEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)", "smiles": "C1=CC=C(C=C1)C2=CC(=NN2)C3=CC=CC=C3"}, {"compound_id": 3436739, "pref_name": "4-(7-CHLORO-QUINOLIN-4-YLAMINO)-2-MORPHOLIN-4-YLMETHYL-PHENOL", "inchikey": "ORZXMSZHPHCTBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3O2/c21-15-1-3-17-18(5-6-22-19(17)12-15)23-16-2-4-20(25)14(11-16)13-24-7-9-26-10-8-24/h1-6,11-12,25H,7-10,13H2,(H,22,23)", "smiles": "Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN4CCOCC4"}, {"compound_id": 3432815, "pref_name": "SID435682 ", "inchikey": "WJKFEXKYOWOJPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14BrN/c1-11-2-4-12(5-3-11)10-16-14-8-6-13(15)7-9-14/h2-9,16H,10H2,1H3", "smiles": "Cc1ccc(CNc2ccc(Br)cc2)cc1"}, {"compound_id": 3199348, "pref_name": "OXAMYL OXIMEMETHYL 2-(DIMETHYLAMINO)-N-HYDROXY-2-OXOETHANIMIDOTHIOATE", "inchikey": "KIDWGGCIROEJJW-GQCTYLIASA-N", "inchi": "InChI=1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3/b6-4+", "smiles": "CSC(=NO)C(=O)N(C)C"}, {"compound_id": 3195943, "pref_name": "3,3'-THIODIPROPIONYL DICHLORIDE", "inchikey": "AFTXVIIXNFSATO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8Cl2O2S/c7-5(9)1-3-11-4-2-6(8)10/h1-4H2", "smiles": "ClC(=O)CCSCCC(=O)Cl"}, {"compound_id": 3209802, "pref_name": "2-CHLORO-2-OXOETHYL ACETATE", "inchikey": "HZDNNJABYXNPPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClO3/c1-3(6)8-2-4(5)7/h2H2,1H3", "smiles": "CC(=O)OCC(=O)Cl"}, {"compound_id": 3220808, "pref_name": "2-[(ACETYLOXY)METHYL]-4-(BENZYLOXY)BUTYL ACETATE (NON-PREFERRED NAME)", "inchikey": "BLAYUKYLAGRIMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O5/c1-13(17)20-11-16(12-21-14(2)18)8-9-19-10-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3", "smiles": "CC(=O)OCC(CCOCc1ccccc1)COC(C)=O"}, {"compound_id": 3445613, "pref_name": "4-BROMO-3-HYDROXY-5-PHENYLFURAN-2(5H)-ONE", "inchikey": "OLRQMIGHRMHOLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7BrO3/c11-7-8(12)10(13)14-9(7)6-4-2-1-3-5-6/h1-5,9,12H", "smiles": "OC1=C(Br)C(OC1=O)c2ccccc2"}, {"compound_id": 3216682, "pref_name": "1,3,3-TRIMETHYL-2-[3-[1-METHYLANILINO-4,6-DI-P-TOLYL-1H-PYRIDIN-2-YLIDENE]PROP-1-ENYL]-3H-INDOLIUM IODIDE", "inchikey": "KBPXLYPIBPBLTJ-UHFFFAOYSA-M", "inchi": "InChI=1/C40H40N3.HI/c1-28-18-22-31(23-19-28)33-26-34(13-11-17-39-40(4,5)35-14-8-10-16-37(35)42(39)6)43(41-36-15-9-7-12-30(36)3)38(27-33)32-24-20-29(2)21-25-32;/h7-27,41H,1-6H3;1H/q+1;/p-1", "smiles": "[I-].C=1C=CC(=C(C1)NN2C(=CC=CC3=[N+](C=4C=CC=CC4C3(C)C)C)C=C(C=C2C=5C=CC(=CC5)C)C=6C=CC(=CC6)C)C"}, {"compound_id": 3222948, "pref_name": "ETHYL 2-ACETYLNONAN-1-OATE", "inchikey": "QPFZUKLNMHJNCE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O3/c1-4-6-7-8-9-10-12(11(3)14)13(15)16-5-2/h12H,4-10H2,1-3H3", "smiles": "O=C(OCC)C(C(=O)C)CCCCCCC"}, {"compound_id": 3243781, "pref_name": "CARBONIC ACID, AMMONIUM SALT (1:1)", "inchikey": "ATRRKUHOCOJYRX-UHFFFAOYSA-N", "inchi": "InChI=1S/CH2O3.H3N/c2-1(3)4;/h(H2,2,3,4);1H3", "smiles": "[NH4+].OC([O-])=O"}, {"compound_id": 3238883, "pref_name": "2,4-DICYANO-3-METHYLGLUTARAMIDE", "inchikey": "XLQBCZSOEGHLAA-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N4O2/c1-4(5(2-9)7(11)13)6(3-10)8(12)14/h4-6H,1H3,(H2,11,13)(H2,12,14)", "smiles": "N#CC(C(=O)N)C(C)C(C#N)C(=O)N"}, {"compound_id": 3201294, "pref_name": "BENZENEACETIC ACID, 3,4-DIMETHOXY-.ALPHA.-OXO-, ETHYL ESTER", "inchikey": "YBYLSOVTGVAJDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O5/c1-4-17-12(14)11(13)8-5-6-9(15-2)10(7-8)16-3/h5-7H,4H2,1-3H3", "smiles": "CCOC(=O)C(=O)c1ccc(OC)c(OC)c1"}, {"compound_id": 3239932, "pref_name": "4-(4-FLUOROBENZOYL)PIPERIDINE-1-ACETONITRILE", "inchikey": "MSMHDJPCXSJKSY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H15FN2O/c15-13-3-1-11(2-4-13)14(18)12-5-8-17(9-6-12)10-7-16/h1-4,12H,5-6,8-10H2", "smiles": "N#CCN1CCC(C(=O)C2=CC=C(F)C=C2)CC1"}, {"compound_id": 3198647, "pref_name": "BENZENESULFONAMIDE, 4-METHYL-N-[4-(PHENYLAMINO)PHENYL]-", "inchikey": "KEZPMZSDLBJCHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O2S/c1-15-7-13-19(14-8-15)24(22,23)21-18-11-9-17(10-12-18)20-16-5-3-2-4-6-16/h2-14,20-21H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1"}, {"compound_id": 3440006, "pref_name": "2-[4-(4-BROMOPHENYLACETAMIDO)PHENYL]BENZOTHIAZOLE", "inchikey": "XJFYNWJXBJOGJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15BrN2OS/c22-16-9-5-14(6-10-16)13-20(25)23-17-11-7-15(8-12-17)21-24-18-3-1-2-4-19(18)26-21/h1-12H,13H2,(H,23,25)", "smiles": "Brc1ccc(CC(=O)Nc2ccc(cc2)c3nc4ccccc4s3)cc1"}, {"compound_id": 3241760, "pref_name": "3A,4,5,6,7,7A-HEXAHYDRO-1H-4,7-METHANOINDEN-6-YL 2,2-DIMETHYLPROPANOATE", "inchikey": "MEAGMJILPLJCFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-15(2,3)14(16)17-13-8-9-7-12(13)11-6-4-5-10(9)11/h4-5,9-13H,6-8H2,1-3H3", "smiles": "CC(C)(C)C(=O)OC1CC2CC1C3CC=CC23"}, {"compound_id": 3431657, "pref_name": "DEAMINOFORMYCIN-5'-MONOPHOSPHATE", "inchikey": "NDEAHYLKDSBDCS-KBHCAIDQSA-N", "inchi": "InChI=1S/C10H13N4O7P/c15-8-5(2-20-22(17,18)19)21-10(9(8)16)7-6-4(13-14-7)1-11-3-12-6/h1,3,5,8-10,15-16H,2H2,(H,13,14)(H2,17,18,19)/t5-,8-,9-,10+/m1/s1", "smiles": "O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)c2n[nH]c3cncnc23"}, {"compound_id": 3230799, "pref_name": "2,3,4,5,6-PENTABROMOSTYRENE", "inchikey": "BMSUWQXMTMGEOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H3Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H,1H2", "smiles": "Brc1c(Br)c(Br)c(C=C)c(Br)c1Br"}, {"compound_id": 3204231, "pref_name": "C14 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 11 EO", "inchikey": "SKRNUUIPYAAGIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H80O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-44-17-19-46-21-23-48-25-27-50-29-31-52-33-35-54-36-34-53-32-30-51-28-26-49-24-22-47-20-18-45-16-14-40(43)55-38-39(42)37-41/h39,41-42H,2-38H2,1H3", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCC)OCC(O)CO"}, {"compound_id": 3248154, "pref_name": "2'-[(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YL)CARBONYL]-1,1,6'-TRIFLUORO-N-METHYLMETHANESULFONANILIDE", "inchikey": "GBHVIWKSEHWFDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13F3N4O5S/c1-21(27(23,24)12(16)17)9-7(5-4-6-8(9)15)10(22)11-18-13(25-2)20-14(19-11)26-3/h4-6,12H,1-3H3", "smiles": "COc1nc(OC)nc(n1)C(=O)c1cccc(F)c1N(C)S(=O)(=O)C(F)F"}, {"compound_id": 3255607, "pref_name": "4,6-DINITRORESORCINOL", "inchikey": "MBXIRNHACKAGPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4N2O6/c9-5-2-6(10)4(8(13)14)1-3(5)7(11)12/h1-2,9-10H", "smiles": "Oc1cc(O)c(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3256454, "pref_name": "2-PROPENAL, 3-CHLORO-3-(2-NITROPHENYL)-", "inchikey": "IGKCDUQXBMHKHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6ClNO3/c10-8(5-6-12)7-3-1-2-4-9(7)11(13)14/h1-6H/b8-5+", "smiles": "[O-][N+](=O)c1ccccc1/C(=CC=O)/Cl"}, {"compound_id": 3261906, "pref_name": "BENZTHIAZURON", "inchikey": "DTCJYIIKPVRVDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13)", "smiles": "CN=C(O)Nc1nc2ccccc2s1"}, {"compound_id": 2319282, "pref_name": "PERFLUBUTANE", "inchikey": "KAVGMUDTWQVPDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3233394, "pref_name": "9-OCTADECENOIC ACID (9Z)-, 2-(DIETHYLAMINO)ETHYL ESTER", "inchikey": "VWTYZZXUXJVLIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)27-23-22-25(5-2)6-3/h13-14H,4-12,15-23H2,1-3H3/b14-13-", "smiles": "CCCCCCCC/C=CCCCCCCCC(=O)OCCN(CC)CC"}, {"compound_id": 3225490, "pref_name": "2-PHENYLHEXANENITRILE", "inchikey": "OTERUZJEJFMEEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3", "smiles": "CCCCC(C#N)c1ccccc1"}, {"compound_id": 3248669, "pref_name": "SAKURANETIN", "inchikey": "DJOJDHGQRNZXQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3", "smiles": "COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O"}, {"compound_id": 3207843, "pref_name": "1,4-BIS(BUTYLAMINO)ANTHRACENE-9,10-DIONE", "inchikey": "OCQDPIXQTSYZJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3", "smiles": "CCCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(NCCCC)cc1"}, {"compound_id": 3254662, "pref_name": "2-METHOXY-6-PROPYLNAPHTHALENE", "inchikey": "DEMSTJLFNCGWTN-UHFFFAOYSA-N", "inchi": "InChI=1/C14H16O/c1-3-4-11-5-6-13-10-14(15-2)8-7-12(13)9-11/h5-10H,3-4H2,1-2H3", "smiles": "O(C=1C=CC2=CC(=CC=C2C1)CCC)C"}, {"compound_id": 3240412, "pref_name": "EXO-3,3-DIMETHYLBICYCLO[2.2.1]HEPTANE-2-CARBONYL CHLORIDE", "inchikey": "MMJZYLSOVDKRTC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15ClO/c1-10(2)7-4-3-6(5-7)8(10)9(11)12/h6-8H,3-5H2,1-2H3", "smiles": "O=C(Cl)C1C2CCC(C2)C1(C)C"}, {"compound_id": 3238740, "pref_name": "SEPROXETINE", "inchikey": "WIQRCHMSJFFONW-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1", "smiles": "NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1"}, {"compound_id": 3214633, "pref_name": "ETHYL 4-(ETHOXYCARBONYL)PIPERIDINE-1-ACETATE", "inchikey": "OBXXSRPAQLOXJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21NO4/c1-3-16-11(14)9-13-7-5-10(6-8-13)12(15)17-4-2/h10H,3-9H2,1-2H3", "smiles": "CCOC(=O)CN1CCC(CC1)C(=O)OCC"}, {"compound_id": 3431071, "pref_name": "(S)-2-(4-(6-(1-HYDROXY-3-METHYLBUTAN-2-YLAMINO)IMIDAZO[1,2-B]PYRIDAZIN-3-YL)PHENYL)ACETONITRILE", "inchikey": "DFSYTHBNIMVJFE-MRXNPFEDSA-N", "inchi": "InChI=1S/C19H21N5O/c1-13(2)16(12-25)22-18-7-8-19-21-11-17(24(19)23-18)15-5-3-14(4-6-15)9-10-20/h3-8,11,13,16,25H,9,12H2,1-2H3,(H,22,23)/t16-/m1/s1", "smiles": "CC(C)[C@@H](CO)Nc1ccc2ncc(c3ccc(CC#N)cc3)n2n1"}, {"compound_id": 3228172, "pref_name": "4,4-METHYLENEBIS(OXY)ANISOLE", "inchikey": "QFFLBMLWXFZRRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16O4/c1-16-12-3-7-14(8-4-12)18-11-19-15-9-5-13(17-2)6-10-15/h3-10H,11H2,1-2H3", "smiles": "COc1ccc(OCOc2ccc(OC)cc2)cc1"}, {"compound_id": 3213003, "pref_name": "METHYLLITHIUM", "inchikey": "DVSDBMFJEQPWNO-UHFFFAOYSA-N", "inchi": "InChI=1/CH3.Li/h1H3;/rCH3Li/c1-2/h1H3", "smiles": "[Li]C"}, {"compound_id": 2320371, "pref_name": "CHLORCYCLIZINE HYDROCHLORIDE", "inchikey": "MSIJLVMSKDXAQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21ClN2.ClH/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16;/h2-10,18H,11-14H2,1H3;1H", "smiles": "CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl"}, {"compound_id": 3211157, "pref_name": "HOKBUSINE A", "inchikey": "GPKLKIFNFCDMHE-KYSNEVMMSA-N", "smiles": "CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)O)COC"}, {"compound_id": 3450478, "pref_name": "4,10-DIMETHYL-6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE-2,8-DIAMINE", "inchikey": "VRHLBKBRCKELIG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N4/c1-10-3-14(18)5-12-7-21-9-20(16(10)12)8-13-6-15(19)4-11(2)17(13)21/h3-6H,7-9,18-19H2,1-2H3", "smiles": "Cc1cc(N)cc2CN3CN(Cc4cc(N)cc(C)c34)c12"}, {"compound_id": 3222118, "pref_name": "8-ETHOXY-2,6-DIMETHYLOCT-2-ENE", "inchikey": "AUAWLMMUJFEVCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3", "smiles": "CCOCCC(C)CCC=C(C)C"}, {"compound_id": 3226008, "pref_name": "IMIDAZO[2,1-B]THIAZOLE, 2,3,5,6-TETRAHYDRO-6-PHENYL-", "inchikey": "HLFSDGLLUJUHTE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2", "smiles": "C1CN2CC(N=C2S1)c3ccccc3"}, {"compound_id": 3253108, "pref_name": "ISOPENTADECYLAMINE", "inchikey": "UPLLOZNXRIMQKE-UHFFFAOYSA-N", "inchi": "InChI=1/C15H33N/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h15H,3-14,16H2,1-2H3", "smiles": "NCCCCCCCCCCCCC(C)C"}, {"compound_id": 3227602, "pref_name": "IOLOPRIDE (123 I)", "inchikey": "CANPFCFJURGKAX-JTQLQIEISA-N", "inchi": "InChI=1S/C15H21IN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1", "smiles": "CCN1CCC[C@H]1CNC(=O)c2c(O)c(I)ccc2OC"}, {"compound_id": 3458825, "pref_name": "(E)-N'-(4-CHLOROBENZYLIDENE)-2-HYDROXY-4-METHYLBENZOHYDRAZIDE", "inchikey": "AHGBFJDJMFBLQZ-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H13ClN2O2/c1-10-2-7-13(14(19)8-10)15(20)18-17-9-11-3-5-12(16)6-4-11/h2-9,19H,1H3,(H,18,20)/b17-9+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2ccc(Cl)cc2)c(O)c1"}, {"compound_id": 3229716, "pref_name": "BITIPAZONE", "inchikey": "NGNUSYWDXKKTFY-GSGFELSVSA-N", "inchi": "InChI=1S/C20H38N8S2/c1-17(23-25-19(29)21-9-15-27-11-5-3-6-12-27)18(2)24-26-20(30)22-10-16-28-13-7-4-8-14-28/h17H,3-16H2,1-2H3,(H,21,29)(H2,22,26,30)/b24-18+,25-23+", "smiles": "CC(=N/NC(=S)NCCN1CCCCC1)/C(C)=N/NC(=S)NCCN2CCCCC2"}, {"compound_id": 3232474, "pref_name": "2-(N-ETHYL-4-FORMYLANILINO)ETHYL BENZOATE", "inchikey": "TYZURZJBRCXDGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NO3/c1-2-19(17-10-8-15(14-20)9-11-17)12-13-22-18(21)16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3", "smiles": "CCN(CCOC(=O)c1ccccc1)c1ccc(C=O)cc1"}, {"compound_id": 3201572, "pref_name": "M17", "inchikey": "MFJSKKBTUFRPMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2O7S/c1-18(2)25(17-26,20-8-10-22(24(16-20)33-5)34-35(29,30)31)12-6-13-27(3)14-11-19-7-9-21(28)23(15-19)32-4/h7-10,15-16,18,28H,6,11-14H2,1-5H3,(H,29,30,31)", "smiles": "COc1cc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OS(O)(=O)=O)c(OC)c2)ccc1O"}, {"compound_id": 3441903, "pref_name": "COENZYME Q6", "inchikey": "GXNFPEOUKFOTKY-LPHQIWJTSA-N", "inchi": "InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+", "smiles": "COC1=C(OC)C(=O)C(=C(C)C1=O)C\\C=C(/C)\\CC\\C=C(/C)\\CC\\C=C(/C)\\CC\\C=C(/C)\\CC\\C=C(/C)\\CCC=C(C)C"}, {"compound_id": 3259104, "pref_name": "ISOOCTADECAN-1-OL", "inchikey": "WNWHHMBRJJOGFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h18-19H,3-17H2,1-2H3", "smiles": "CC(C)CCCCCCCCCCCCCCCO"}, {"compound_id": 3448864, "pref_name": "1,1,1-TRIFLUORO-3-(PHENETHYLSULFONYL)PROPANE-2,2-DIOL", "inchikey": "RBNUZFAOIRZVQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13F3O4S/c12-11(13,14)10(15,16)8-19(17,18)7-6-9-4-2-1-3-5-9/h1-5,15-16H,6-8H2", "smiles": "OC(O)(CS(=O)(=O)CCc1ccccc1)C(F)(F)F"}, {"compound_id": 3217029, "pref_name": "BUTYL N-[(BUTYLTHIO)THIOXOMETHYL]CARBAMATE", "inchikey": "IMEBVVBPRQAYFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO2S2/c1-3-5-7-13-9(12)11-10(14)15-8-6-4-2/h3-8H2,1-2H3,(H,11,12,14)", "smiles": "CCCCOC(=O)NC(=S)SCCCC"}, {"compound_id": 3442967, "pref_name": "RAC-METHYL 4-(4-CYANOPHENYL)-5-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYLCARBAMOYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE", "inchikey": "HVEQMUMABXKDTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H40N4O3/c1-26-32(34(29-17-15-28(25-38)16-18-29)33(27(2)40-26)36(43)44-3)35(42)39-21-10-22-41-23-19-37(20-24-41,30-11-6-4-7-12-30)31-13-8-5-9-14-31/h4-9,11-18,34,40H,10,19-24H2,1-3H3,(H,39,42)", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)C#N)C(=O)NCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C"}, {"compound_id": 3440005, "pref_name": "2-[4-(4-CHLOROPHENYLACETAMIDO)PHENYL]BENZOTHIAZOLE", "inchikey": "KQCZIMJNKUNRAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN2OS/c22-16-9-5-14(6-10-16)13-20(25)23-17-11-7-15(8-12-17)21-24-18-3-1-2-4-19(18)26-21/h1-12H,13H2,(H,23,25)", "smiles": "Clc1ccc(CC(=O)Nc2ccc(cc2)c3nc4ccccc4s3)cc1"}, {"compound_id": 2321152, "pref_name": "LIAFENSINE", "inchikey": "VCIBGDSRPUOBOG-QFIPXVFZSA-N", "inchi": "InChI=1S/C24H22N4/c1-28-14-20-13-19(23-10-11-24(25)27-26-23)8-9-21(20)22(15-28)18-7-6-16-4-2-3-5-17(16)12-18/h2-13,22H,14-15H2,1H3,(H2,25,27)/t22-/m0/s1", "smiles": "CN1Cc2cc(-c3ccc(N)nn3)ccc2[C@H](c2ccc3ccccc3c2)C1"}, {"compound_id": 3442163, "pref_name": "(R)-2,3,6,7-TETRAMETHOXY-10A,11,12,13-TETRAHYDRO-9H-PHENANTHRO[9,10-E]PYRROLO[1,2-A][1,4]DIAZEPIN-10(15H)-ONE", "inchikey": "FWTAXUPOFINYIY-GOSISDBHSA-N", "inchi": "InChI=1S/C24H26N2O5/c1-28-19-8-13-14-9-20(29-2)22(31-4)11-16(14)23-17(15(13)10-21(19)30-3)12-26-7-5-6-18(26)24(27)25-23/h8-11,18H,5-7,12H2,1-4H3,(H,25,27)/t18-/m1/s1", "smiles": "COc1cc2c3CN4CCC[C@@H]4C(=O)Nc3c5cc(OC)c(OC)cc5c2cc1OC"}, {"compound_id": 3204621, "pref_name": "DIRECT VIOLET 48", "inchikey": "XVOQVFIKRANUSY-IRGIMFCPSA-N", "inchi": "InChI=1S/C34H29N7O14S4.2Cu.2Na/c1-35-56(46,47)21-5-9-27(42)25(15-21)38-40-31-29(58(50,51)52)13-17-11-19(3-7-23(17)33(31)44)37-20-4-8-24-18(12-20)14-30(59(53,54)55)32(34(24)45)41-39-26-16-22(6-10-28(26)43)57(48,49)36-2;;;;/h3-16,35-37,42-45H,1-2H3,(H,50,51,52)(H,53,54,55);;;;/q;2*+2;2*+1/p-6", "smiles": "[Na+].[Na+].[Cu++].[Cu++].CN[S](=O)(=O)c1ccc([O-])c(c1)N=Nc2c([O-])c3ccc(Nc4ccc5c([O-])c(N=Nc6cc(ccc6[O-])[S](=O)(=O)NC)c(cc5c4)[S]([O-])(=O)=O)cc3cc2[S]([O-])(=O)=O"}, {"compound_id": 3218707, "pref_name": "MERCURY SULPHATE", "inchikey": "DOBUSJIVSSJEDA-UHFFFAOYSA-L", "inchi": "InChI=1/Hg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "smiles": "[Hg+2].[O-]S(=O)(=O)[O-]"}, {"compound_id": 3452134, "pref_name": "N-(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)-N-PROPYLBENZAMIDE", "inchikey": "QQAHRLRNHDSDDK-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H41N3O3S/c1-3-22-35(32(36)28-15-9-5-10-16-28)30-20-24-34(25-21-30)23-19-29(27-13-7-4-8-14-27)26-33(2)39(37,38)31-17-11-6-12-18-31/h4-18,29-30H,3,19-26H2,1-2H3", "smiles": "CCCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)c4ccccc4"}, {"compound_id": 3221247, "pref_name": "GLUCOFRANGULAROSIDE A (GLUCOFRANGLIN A ANTHRONE)", "inchikey": "BJMYNUQJDGFWLO-IDIKIOMNSA-N", "inchi": "InChI=1S/C26H30O13/c1-10-2-11-4-12-5-13(37-25-23(34)26(35,8-28)9-36-25)6-15(18(12)20(31)17(11)14(29)3-10)38-24-22(33)21(32)19(30)16(7-27)39-24/h2-3,5-6,16,19,21-25,27-30,32-35H,4,7-9H2,1H3/t16-,19-,21+,22-,23+,24-,25+,26-/m1/s1", "smiles": "CC1=CC(=C2C(=C1)CC3=CC(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O"}, {"compound_id": 3443387, "pref_name": "2-(1-(3-FLUOROPHENYL)ETHOXY)-6-(PIPERAZIN-1-YL)PYRAZINE", "inchikey": "VIVXNAQRWKTJPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19FN4O/c1-12(13-3-2-4-14(17)9-13)22-16-11-19-10-15(20-16)21-7-5-18-6-8-21/h2-4,9-12,18H,5-8H2,1H3", "smiles": "CC(Oc1cncc(n1)N2CCNCC2)c3cccc(F)c3"}, {"compound_id": 3440003, "pref_name": "4-METHYL-N-[4-(3-CHLORO-BENZYLOXY)-PHENYL]-N-(TOLUENE-4-SULFONYL)-BENZENESULFONAMIDE", "inchikey": "FZZKANOEFLHMRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H24ClNO5S2/c1-20-6-14-26(15-7-20)35(30,31)29(36(32,33)27-16-8-21(2)9-17-27)24-10-12-25(13-11-24)34-19-22-4-3-5-23(28)18-22/h3-18H,19H2,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N(c2ccc(OCc3cccc(Cl)c3)cc2)S(=O)(=O)c4ccc(C)cc4"}, {"compound_id": 3258675, "pref_name": "(R)-(+)-STYRENE OXIDE", "inchikey": "AWMVMTVKBNGEAK-QMMMGPOBSA-N", "inchi": "InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1", "smiles": "C1O[C@@H]1c2ccccc2"}, {"compound_id": 3428452, "pref_name": "4-{2-BUTYL-5-[1-ETHYL-3-(2-METHYL-THIAZOL-4-YLMETHYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "WZLJNFHCCKNSFZ-QRVIBDJDSA-N", "inchi": "InChI=1S/C27H31N5O4S/c1-5-7-8-24-28-14-22(31(24)15-19-9-11-20(12-10-19)26(34)36-4)13-23-25(33)30(6-2)27(35)32(23)16-21-17-37-18(3)29-21/h9-14,17H,5-8,15-16H2,1-4H3/b23-13-", "smiles": "CCCCc1ncc(\\C=C\\2/N(Cc3csc(C)n3)C(=O)N(CC)C2=O)n1Cc4ccc(cc4)C(=O)OC"}, {"compound_id": 3243932, "pref_name": "G-PENTADECALACTONE", "inchikey": "RYPZHXPJXWHTCF-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC1CCC(O1)=O"}, {"compound_id": 3256882, "pref_name": "2,6-DICHLOROPHENYL 2,6-DICHLOROBENZOATE", "inchikey": "HPJVLKRIWVAIPT-UHFFFAOYSA-N", "inchi": "InChI=1/C13H6Cl4O2/c14-7-3-1-4-8(15)11(7)13(18)19-12-9(16)5-2-6-10(12)17/h1-6H", "smiles": "O=C(OC=1C(Cl)=CC=CC1Cl)C=2C(Cl)=CC=CC2Cl"}, {"compound_id": 3235484, "pref_name": "47-(4-NONYLPHENOXY)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-PENTADECAOXAHEPTATETRACONTAN-1-OL", "inchikey": "WCERPFOWRLXYQI-UHFFFAOYSA-N", "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3261149, "pref_name": "TETRAETHYL PROPANE-1,2,2,3-TETRACARBOXYLATE", "inchikey": "MWRALIMEHCNIJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O8/c1-5-20-11(16)9-15(13(18)22-7-3,14(19)23-8-4)10-12(17)21-6-2/h5-10H2,1-4H3", "smiles": "CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3454722, "pref_name": "5,5-DIMETHYL-2-(METHYL(PHENYL)AMINO)THIAZOL-4(5H)-ONE", "inchikey": "SGDADHBXQGPSRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2OS/c1-12(2)10(15)13-11(16-12)14(3)9-7-5-4-6-8-9/h4-8H,1-3H3", "smiles": "CN(C1=NC(=O)C(C)(C)S1)c2ccccc2"}, {"compound_id": 3231960, "pref_name": "1-ETHYL-2-[(3-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]QUINOLINIUM IODIDE", "inchikey": "WXXIRKQQOXTYSK-UHFFFAOYSA-M", "inchi": "InChI=1/C20H19N2S.HI/c1-3-22-16(13-12-15-8-4-5-9-17(15)22)14-20-21(2)18-10-6-7-11-19(18)23-20;/h4-14H,3H2,1-2H3;1H/q+1;/p-1", "smiles": "[I-].S1C=2C=CC=CC2N(C1=CC=3C=CC=4C=CC=CC4[N+]3CC)C"}, {"compound_id": 3201889, "pref_name": "AZASETRON", "inchikey": "WUKZPHOXUVCQOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)", "smiles": "CN1C(=O)COc2c1cc(Cl)cc2C(=O)NC3CN4CCC3CC4"}, {"compound_id": 3451578, "pref_name": "(Z)-3-[(1H-BENZO[D]IMIDAZOL-2-YL)METHYL]-5-(4-DIMETHYL AMINOBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE", "inchikey": "LWJCBOZMYCKDTO-BOPFTXTBSA-N", "inchi": "InChI=1S/C20H18N4OS2/c1-23(2)14-9-7-13(8-10-14)11-17-19(25)24(20(26)27-17)12-18-21-15-5-3-4-6-16(15)22-18/h3-11H,12H2,1-2H3,(H,21,22)/b17-11-", "smiles": "CN(C)c1ccc(\\C=C\\2/SC(=S)N(Cc3nc4ccccc4[nH]3)C2=O)cc1"}, {"compound_id": 3226696, "pref_name": "1-(DIETHYLAMINO)-3-[2-(DIETHYLAMINO)-1-[[(2-ETHYLPENTYL)OXY]METHYL]ETHOXY]PROPAN-2-OL DIHYDROCHLORIDE", "inchikey": "AARYHHIOYWDSLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C21H46N2O3.2ClH/c1-7-13-19(8-2)16-25-18-21(15-23(11-5)12-6)26-17-20(24)14-22(9-3)10-4;;/h19-21,24H,7-18H2,1-6H3;2*1H", "smiles": "Cl.Cl.OC(COC(COCC(CC)CCC)CN(CC)CC)CN(CC)CC"}, {"compound_id": 3243364, "pref_name": "ACRIDOREX", "inchikey": "SZSWKYIWACGNDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2/c1-18(17-19-9-3-2-4-10-19)25-16-15-20-21-11-5-7-13-23(21)26-24-14-8-6-12-22(20)24/h2-14,18,25H,15-17H2,1H3", "smiles": "CC(Cc1ccccc1)NCCc2c3ccccc3nc4ccccc24"}, {"compound_id": 3215989, "pref_name": "DISODIUM PHTHALATE", "inchikey": "HQWKKEIVHQXCPI-UHFFFAOYSA-L", "smiles": "[Na+].[Na+].[O-]C(=O)c1ccccc1C([O-])=O"}, {"compound_id": 3204660, "pref_name": "COBALTOUS DECANOATE", "inchikey": "CTIHZTFULZJBGQ-UHFFFAOYSA-L", "inchi": "InChI=1S/2C10H20O2.Co/c2*1-2-3-4-5-6-7-8-9-10(11)12;/h2*2-9H2,1H3,(H,11,12);/q;;+2/p-2", "smiles": "CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].[Co+2]"}, {"compound_id": 3453423, "pref_name": "N-BUTYL-3-(2,4-DICHLOROPHENYL)ACRYLAMIDE", "inchikey": "RKKWZADCZLYXNH-FNORWQNLSA-N", "inchi": "InChI=1S/C13H15Cl2NO/c1-2-3-8-16-13(17)7-5-10-4-6-11(14)9-12(10)15/h4-7,9H,2-3,8H2,1H3,(H,16,17)/b7-5+", "smiles": "CCCCNC(=O)\\C=C\\c1ccc(Cl)cc1Cl"}, {"compound_id": 3217103, "pref_name": "MERPHOS", "inchikey": "KLAPGAOQRZTCBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H27PS3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3", "smiles": "CCCCSP(SCCCC)SCCCC"}, {"compound_id": 3219302, "pref_name": "METHYLTHIOMETHYLMERCAPTAN", "inchikey": "IXBUFAUQDFHNGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6S2/c1-4-2-3/h3H,2H2,1H3", "smiles": "CSCS"}, {"compound_id": 3447951, "pref_name": "3-ETHYL-4-METHOXY-1-METHYL-N-(4-(P-TOLYLOXY)BENZYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "HEVORIOMZFDPJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3O3/c1-5-19-21(27-4)20(25(3)24-19)22(26)23-14-16-8-12-18(13-9-16)28-17-10-6-15(2)7-11-17/h6-13H,5,14H2,1-4H3,(H,23,26)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1OC"}, {"compound_id": 3223976, "pref_name": "4-CHLORO-5-METHYL-2-{2-[3-METHYL-5-OXO-1-(3-SULFONATOPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]DIAZEN-1-YL}BENZENE-1-SULFONATE", "inchikey": "FLNFGIKCCOPBMZ-UHFFFAOYSA-L", "inchi": "InChI=1S/C17H15ClN4O7S2/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29)/p-2", "smiles": "CC1=NN(C(=O)C1N=Nc1cc(Cl)c(C)cc1S([O-])(=O)=O)c1cccc(c1)S([O-])(=O)=O"}, {"compound_id": 3431925, "pref_name": "SID24780839 ", "inchikey": "ZSOPSVVEKQFKQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2S/c22-17(14-4-2-1-3-5-14)20-18(24)19-15-6-8-16(9-7-15)21-10-12-23-13-11-21/h1-9H,10-13H2,(H2,19,20,22,24)", "smiles": "O=C(NC(=S)Nc1ccc(cc1)N2CCOCC2)c3ccccc3"}, {"compound_id": 3441544, "pref_name": "4-(ETHYLIMINO)-7-METHYL-1H-PYRAZOLO[1,5-C][1,3,5]THIADIAZIN-2(4H)-ONE", "inchikey": "KWFCSTISDGNRBW-VQHVLOKHSA-N", "inchi": "InChI=1S/C8H10N4OS/c1-3-9-7-12-6(4-5(2)11-12)10-8(13)14-7/h4H,3H2,1-2H3,(H,10,13)/b9-7+", "smiles": "CC\\N=C/1\\SC(=O)Nc2cc(C)nn12"}, {"compound_id": 3236972, "pref_name": "(1\u0391,6\u0392,14\u0391,16\u0392)-20-ETHYL-1,14,16-TRIMETHOXY-4-METHYL-7,8-[METHYLENEBIS(OXY)]ACONITAN-6-OL (DELPHELINE)", "inchikey": "QZRLLIOCIZLBGL-JCLAYPRMSA-N", "inchi": "InChI=1S/C25H39NO6/c1-6-26-11-22(2)8-7-16(29-4)24-14-9-13-15(28-3)10-23(17(14)18(13)30-5)25(21(24)26,32-12-31-23)20(27)19(22)24/h13-21,27H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18?,19-,20+,21?,22+,23-,24?,25?/m1/s1", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)O)OC)C"}, {"compound_id": 3250121, "pref_name": "4-PHENYL-1,2,4-TRIAZOLINE-3,5-DIONE", "inchikey": "ISULLEUFOQSBGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H", "smiles": "O=C1N=NC(=O)N1c1ccccc1"}, {"compound_id": 3255752, "pref_name": "2-PHENYLBUTYRAMIDE", "inchikey": "UNFGQCCHVMMMRF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,11,12)", "smiles": "O=C(N)C(C=1C=CC=CC1)CC"}, {"compound_id": 3460447, "pref_name": "N-(6-((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)PYRIDIN-3-YL)PICOLINAMIDE", "inchikey": "MHIAOPWWGJQRSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15N3O4/c1-13-10-20(25)28-18-11-15(6-7-16(13)18)27-19-8-5-14(12-23-19)24-21(26)17-4-2-3-9-22-17/h2-12H,1H3,(H,24,26)", "smiles": "CC1=CC(=O)Oc2cc(Oc3ccc(NC(=O)c4ccccn4)cn3)ccc12"}, {"compound_id": 3225169, "pref_name": "AMINOMETRADINE", "inchikey": "NGXUUAFYUCOICP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N3O2/c1-3-5-12-7(10)6-8(13)11(4-2)9(12)14/h3,6H,1,4-5,10H2,2H3", "smiles": "CCn1c(=O)cc(N)n(CC=C)c1=O"}, {"compound_id": 3254322, "pref_name": "2-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL METHACRYLATE", "inchikey": "UJXGDBTUUWCZLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21ClN4O4/c1-4-24(11-12-29-20(26)14(2)3)16-7-5-15(6-8-16)22-23-19-10-9-17(25(27)28)13-18(19)21/h5-10,13H,2,4,11-12H2,1,3H3", "smiles": "O=C(OCCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C=C1)CC)C(=C)C"}, {"compound_id": 3239444, "pref_name": "PHOSPHORIC ACID, TRIHEXYL ESTER", "inchikey": "SFENPMLASUEABX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39O4P/c1-4-7-10-13-16-20-23(19,21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3", "smiles": "CCCCCCOP(=O)(OCCCCCC)OCCCCCC"}, {"compound_id": 3218177, "pref_name": "9H-THIOXANTHEN-9-ONE, 1-CHLORO-4-PROPOXY-", "inchikey": "VKQJCUYEEABXNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClO2S/c1-2-9-19-12-8-7-11(17)14-15(18)10-5-3-4-6-13(10)20-16(12)14/h3-8H,2,9H2,1H3", "smiles": "CCCOc1ccc(Cl)c2c1sc1ccccc1c2=O"}, {"compound_id": 3230495, "pref_name": "PROPANOIC ACID, 2-METHYL-, HEPTYL ESTER", "inchikey": "RFDUMBPGZUIKOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3", "smiles": "CCCCCCCOC(=O)C(C)C"}, {"compound_id": 2126619, "pref_name": "EPOTHILONE D", "inchikey": "XOZIUKBZLSUILX-GIQCAXHBSA-N", "inchi": "InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1", "smiles": "C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1"}, {"compound_id": 3261221, "pref_name": "ALFADOLONE ACETATE", "inchikey": "QRJOQYLXZPQQMX-FWROMSNXSA-N", "inchi": "InChI=1S/C23H34O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h14-18,21,25H,4-12H2,1-3H3/t14-,15-,16+,17-,18-,21+,22+,23-/m1/s1", "smiles": "CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C"}, {"compound_id": 3446076, "pref_name": "1-CYCLOPROPYL-6-FLUORO-3-(5-(4-NITROPHENYL)-1,3,4-OXADIAZOL-2-YL)-7-(PIPERAZIN-1-YL)QUINOLIN-4(1H)-ONE", "inchikey": "MGCQLSHQEIADFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21FN6O4/c25-19-11-17-20(12-21(19)29-9-7-26-8-10-29)30(15-5-6-15)13-18(22(17)32)24-28-27-23(35-24)14-1-3-16(4-2-14)31(33)34/h1-4,11-13,15,26H,5-10H2", "smiles": "[O-][N+](=O)c1ccc(cc1)c2oc(nn2)C3=CN(C4CC4)c5cc(N6CCNCC6)c(F)cc5C3=O"}, {"compound_id": 3453429, "pref_name": "PHENETHYL 3-(2,4-DICHLOROPHENYL)ACRYLATE", "inchikey": "FUUATPHOAVRTHH-VQHVLOKHSA-N", "inchi": "InChI=1S/C17H14Cl2O2/c18-15-8-6-14(16(19)12-15)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2/b9-7+", "smiles": "Clc1ccc(\\C=C\\C(=O)OCCc2ccccc2)c(Cl)c1"}, {"compound_id": 3242221, "pref_name": "FENAPANIL", "inchikey": "OQOULEWDDRNBSG-UHFFFAOYNA-N", "inchi": "InChI=1S/C16H19N3/c1-2-3-9-16(12-17,13-19-11-10-18-14-19)15-7-5-4-6-8-15/h4-8,10-11,14H,2-3,9,13H2,1H3/t16-/m1/s1", "smiles": "CCCCC(Cn1ccnc1)(C#N)c1ccccc1"}, {"compound_id": 3231624, "pref_name": "BENZENESULFONIC ACID, 4-[[4-(CHLOROAZO)-5-METHOXY-2-METHYLPHENYL]AZO]-", "inchikey": "AZPGMBMWDRHSAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClN4O4S/c1-9-7-13(18-19-15)14(23-2)8-12(9)17-16-10-3-5-11(6-4-10)24(20,21)22/h3-8H,1-2H3,(H,20,21,22)/b17-16-,19-18-", "smiles": "COc1cc(N=Nc2ccc(cc2)S(=O)(=O)O)c(C)cc1N=NCl"}, {"compound_id": 3455594, "pref_name": "5-[3-(4-FLUOROBENZYLOXY)PHENYL]-1-ISOPROPYLIMIDAZOLE", "inchikey": "QELAIKQORVSKGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19FN2O/c1-14(2)22-13-21-11-19(22)16-4-3-5-18(10-16)23-12-15-6-8-17(20)9-7-15/h3-11,13-14H,12H2,1-2H3", "smiles": "CC(C)n1cncc1c2cccc(OCc3ccc(F)cc3)c2"}, {"compound_id": 3210378, "pref_name": "7-(1-ETHOXYETHOXY)-3,7-DIMETHYLOCTANAL", "inchikey": "WFYJZJGLGJDJFM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O3/c1-6-16-13(3)17-14(4,5)10-7-8-12(2)9-11-15/h11-13H,6-10H2,1-5H3", "smiles": "O=CCC(C)CCCC(OC(OCC)C)(C)C"}, {"compound_id": 3213818, "pref_name": "AMMONIUM CARBONATE [NF]", "inchikey": "YNSUIDWLZCFLML-UHFFFAOYSA-N", "inchi": "InChI=1S/CH3NO2.CH2O3.2H3N/c2*2-1(3)4;;/h2H2,(H,3,4);(H2,2,3,4);2*1H3", "smiles": "[NH4+].[NH4+].NC([O-])=O.OC([O-])=O"}, {"compound_id": 3199106, "pref_name": "2,2,3,3,5,6,6-HEPTAMETHYLHEPTANE", "inchikey": "OGDNPUYUBHCOIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/2C14H10.Co/c2*1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;/h2*1-10H;", "smiles": "[Co]|1|2|3|4|5|6(|c7c|1c|2c8cc9ccccc9cc8c|37)|c%10c|4c|5c%11cc%12ccccc%12cc%11c|6%10"}, {"compound_id": 3458549, "pref_name": "5-ETHYL-1-(2-HYDROXYETHOXY)-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE", "inchikey": "WCLBWPFXYDPASJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4S/c1-2-11-12(18)15-14(19)16(20-9-8-17)13(11)21-10-6-4-3-5-7-10/h3-7,17H,2,8-9H2,1H3,(H,15,18,19)", "smiles": "CCC1=C(Sc2ccccc2)N(OCCO)C(=O)NC1=O"}, {"compound_id": 3241527, "pref_name": "2-ETHYLHEXYL 2-METHYLBUTYRATE", "inchikey": "CQIXPDMUKZPTPX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H26O2/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2/h11-12H,5-10H2,1-4H3", "smiles": "O=C(OCC(CC)CCCC)C(C)CC"}, {"compound_id": 3198150, "pref_name": "MERCURY, (ACETATO-O)(2-HYDROXYETHYL)-", "inchikey": "HAUCHNGBIDEBOQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H4O2.C2H5O.Hg/c1-2(3)4;1-2-3;/h1H3,(H,3,4);3H,1-2H2;/q;;+1/p-1", "smiles": "CC(=O)O[Hg]CCO"}, {"compound_id": 2321783, "pref_name": "VEDOTIN", "inchikey": "IEDXPSOJFSVCKU-HOKPPMCLSA-N", "inchi": "InChI=1S/C68H107N11O15/c1-15-43(8)59(51(92-13)38-55(83)78-37-23-27-50(78)61(93-14)44(9)62(85)71-45(10)60(84)47-24-18-16-19-25-47)76(11)66(89)57(41(4)5)75-65(88)58(42(6)7)77(12)68(91)94-39-46-29-31-48(32-30-46)72-63(86)49(26-22-35-70-67(69)90)73-64(87)56(40(2)3)74-52(80)28-20-17-21-36-79-53(81)33-34-54(79)82/h16,18-19,24-25,29-32,40-45,49-51,56-61,84H,15,17,20-23,26-28,33-39H2,1-14H3,(H,71,85)(H,72,86)(H,73,87)(H,74,80)(H,75,88)(H3,69,70,90)/t43-,44+,45+,49-,50-,51+,56-,57-,58-,59-,60+,61+/m0/s1", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1)C(C)C"}, {"compound_id": 3250918, "pref_name": "2-CHLORO-1-(4-CHLOROPHENOXY)-4-NITROBENZENE", "inchikey": "RTCVXHVOOYCYNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl2NO3/c13-8-1-4-10(5-2-8)18-12-6-3-9(15(16)17)7-11(12)14/h1-7H", "smiles": "[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1"}, {"compound_id": 3215788, "pref_name": "GLYCINE, N,N-DIETHYL-, ETHYL ESTER", "inchikey": "ORRQJZMYQQDYDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H17NO2/c1-4-9(5-2)7-8(10)11-6-3/h4-7H2,1-3H3", "smiles": "CCOC(=O)CN(CC)CC"}, {"compound_id": 3252133, "pref_name": "OLEYL SARCOSINE", "inchikey": "DIOYAVUHUXAUPX-ZHACJKMWSA-N", "inchi": "InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10+", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(O)=O"}, {"compound_id": 3226104, "pref_name": "DIMETHYL N-OCTADECYL-L-ASPARTATE", "inchikey": "GMXCEYLGVZDMKZ-QFIPXVFZSA-N", "inchi": "InChI=1/C24H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24(27)29-3)21-23(26)28-2/h22,25H,4-21H2,1-3H3", "smiles": "O=C(OC)CC(NCCCCCCCCCCCCCCCCCC)C(=O)OC"}, {"compound_id": 3449413, "pref_name": "8-CHLORO-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL PENTANOATE", "inchikey": "SIBLNIFPVJSXRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14ClNO4/c1-2-3-7-12(17)19-15-10-6-4-5-9(14)13(10)18-8-11(15)16/h4-6H,2-3,7-8H2,1H3", "smiles": "CCCCC(=O)ON1C(=O)COc2c(Cl)cccc12"}, {"compound_id": 3432437, "pref_name": "FENPICLONIL", "inchikey": "FKLFBQCQQYDUAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H", "smiles": "Clc1cccc(c1Cl)c2c[nH]cc2C#N"}, {"compound_id": 3238472, "pref_name": "ETHANONE, 1-(2,4,6-TRIHYDROXYPHENYL)-", "inchikey": "XLEYFDVVXLMULC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3", "smiles": "CC(=O)C1=C(C=C(C=C1O)O)O"}, {"compound_id": 3242316, "pref_name": "4-VINYLPYRIDINE", "inchikey": "KFDVPJUYSDEJTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2", "smiles": "C=Cc1ccncc1"}, {"compound_id": 3212492, "pref_name": "5,\u200b8,\u200b11,\u200b14-\u200bEICOSATETRAENOIC ACID", "inchikey": "YZXBAPSDXZZRGB-UHFFFAOYSA-N", "inchi": "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)", "smiles": "OC(=O)CCCC=CCC=CCC=CCC=CCCCCC"}, {"compound_id": 3194783, "pref_name": "SUCCINYL-TRIALANINE-4-NITROANILIDE", "inchikey": "GVUGADOWXGKRAE-SRVKXCTJSA-N", "inchi": "InChI=1S/C19H25N5O8/c1-10(20-15(25)8-9-16(26)27)17(28)21-11(2)18(29)22-12(3)19(30)23-13-4-6-14(7-5-13)24(31)32/h4-7,10-12H,8-9H2,1-3H3,(H,20,25)(H,21,28)(H,22,29)(H,23,30)(H,26,27)/t10-,11-,12-/m0/s1", "smiles": "C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3205709, "pref_name": "1-(4-AMINOPHENYL)-1,3,3-TRIMETHYLINDAN-AR-AMINE", "inchikey": "CDPPNARRSRDJMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2/c1-12-10-13(8-9-16(12)19)18(20)11-17(2,3)14-6-4-5-7-15(14)18/h4-10H,11,19-20H2,1-3H3", "smiles": "Cc1cc(ccc1N)C2(N)CC(C)(C)c3ccccc23"}, {"compound_id": 3454847, "pref_name": "5-(4-CHLOROPHENYLIMINO)-N,N-DIMETHYL-3-PHENYL-1,2,4-THIADIAZOLE-2(5H)-CARBOXAMIDE", "inchikey": "AHEACIVXFXFLHV-KNTRCKAVSA-N", "inchi": "InChI=1S/C17H15ClN4OS/c1-21(2)17(23)22-15(12-6-4-3-5-7-12)20-16(24-22)19-14-10-8-13(18)9-11-14/h3-11H,1-2H3/b19-16+", "smiles": "CN(C)C(=O)N1S\\C(=N\\c2ccc(Cl)cc2)\\N=C1c3ccccc3"}, {"compound_id": 3440497, "pref_name": "T39BUTENOLIDE", "inchikey": "HEJVKIACUKWGNA-VNKDHWASSA-N", "inchi": "InChI=1S/C13H16O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h3-6H,7-9H2,1-2H3/b4-3+,6-5+", "smiles": "C\\C=C\\C=C\\CC1=C(CC(=O)C)C(=O)OC1"}, {"compound_id": 2126556, "pref_name": "ELECLAZINE", "inchikey": "YNUAEEJQYHYLMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2", "smiles": "O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1"}, {"compound_id": 3230685, "pref_name": "BROMOPENTAFLUOROETHANE", "inchikey": "USYVEDJTMCGMKN-UHFFFAOYSA-N", "inchi": "InChI=1/C2BrF5/c3-1(4,5)2(6,7)8", "smiles": "FC(F)(F)C(F)(F)Br"}, {"compound_id": 3253334, "pref_name": "5,5'-(3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS[3-METHYLSALICYLIC] ACID S,S-DIOXIDE, SODIUM SALT", "inchikey": "HJEGHSWGWSAZBS-UHFFFAOYSA-M", "inchi": "InChI=1/C23H18O9S.Na/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23;/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29);/q;+1/p-1", "smiles": "[Na+].Cc1cc(cc(C(=O)O)c1O)C2(OS(=O)(=O)c3ccccc23)c4cc(C)c(O)c(c4)C(=O)[O-]"}, {"compound_id": 3429116, "pref_name": "5-(2-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)ETHYL)-1H-BENZO[D][1,2,3]TRIAZOLE ", "inchikey": "QOTYCLIFPPZNAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N5O/c1-25-19-5-3-2-4-18(19)24-12-10-23(11-13-24)9-8-15-6-7-16-17(14-15)21-22-20-16/h2-7,14H,8-13H2,1H3,(H,20,21,22)", "smiles": "COc1ccccc1N2CCN(CCc3ccc4[nH]nnc4c3)CC2"}, {"compound_id": 3214785, "pref_name": "1-NAPHTHALENESULFONIC ACID, 3-HYDROXY-4-[(2-HYDROXY-5-METHYLPHENYL)AZO]-", "inchikey": "VBRNLOQCBCPPHL-UHFFFAOYSA-N", "inchi": "InChI=1/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)", "smiles": "O=S(=O)(O)C1=CC(O)=C(N=NC2=CC(=CC=C2O)C)C=3C=CC=CC31"}, {"compound_id": 3229382, "pref_name": "CETIRIZINE DIHYDROCHLORIDE", "inchikey": "PGLIUCLTXOYQMV-UHFFFAOYSA-N", "inchi": "InChI=1/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H", "smiles": "Cl.Cl.OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1"}, {"compound_id": 3203476, "pref_name": "DODECYLGUANIDINE ACETATE", "inchikey": "YIKWKLYQRFRGPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4)", "smiles": "CC(O)=O.CCCCCCCCCCCCNC(N)=N"}, {"compound_id": 3225225, "pref_name": "4,7-DIMETHYLOCTAN-4-OL", "inchikey": "OTISWHNJCUMBFI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H22O/c1-5-7-10(4,11)8-6-9(2)3/h9,11H,5-8H2,1-4H3", "smiles": "OC(C)(CCC)CCC(C)C"}, {"compound_id": 3261787, "pref_name": "6-HYDROXYMETHYLANTHANTHRENE", "inchikey": "YWJXFEXZVZQIRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H14O/c24-12-19-17-6-2-4-14-7-8-16-11-15-5-1-3-13-9-10-18(19)23(20(13)15)22(16)21(14)17/h1-11,24H,12H2", "smiles": "c1cc2ccc3c(CO)c4cccc5ccc6cc(c1)c2c3c6c45"}, {"compound_id": 3224881, "pref_name": "1H-IMIDAZOLE-1-ETHANOL, 2-HEPTYL-4,5-DIHYDRO-", "inchikey": "MTEKQDXWVXZMDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24N2O/c1-2-3-4-5-6-7-12-13-8-9-14(12)10-11-15/h15H,2-11H2,1H3", "smiles": "CCCCCCCC1=NCCN1CCO"}, {"compound_id": 3443751, "pref_name": "(+/-)-1-(2,5-DICHLOROPHENOXY)-N-METHYLPROPAN-2-AMINE OXALATE", "inchikey": "IEJUDXLGESRWPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13Cl2NO.C2H2O4/c1-7(13-2)6-14-10-5-8(11)3-4-9(10)12;3-1(4)2(5)6/h3-5,7,13H,6H2,1-2H3;(H,3,4)(H,5,6)", "smiles": "CNC(C)COc1cc(Cl)ccc1Cl.OC(=O)C(=O)O"}, {"compound_id": 3246929, "pref_name": "CIS,TRANS-HEXA-1,3-DIENE", "inchikey": "AHAREKHAZNPPMI-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3", "smiles": "C=CC=CCC"}, {"compound_id": 3253555, "pref_name": "TETRATETRACONTANE", "inchikey": "KMXFZRSJMDYPPG-UHFFFAOYSA-N", "inchi": "InChI=1/C44H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3232069, "pref_name": "ETHYL LEVULINATE PROPYLENEGLYCOL KETAL", "inchikey": "IAZAUEBWBHMDGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O4/c1-4-12-9(11)5-6-10(3)13-7-8(2)14-10/h8H,4-7H2,1-3H3", "smiles": "CCOC(=O)CCC1(C)OCC(C)O1"}, {"compound_id": 3237074, "pref_name": "N,N-BIS(2-HYDROXYETHYL)-P-TOLUENESULPHONAMIDE", "inchikey": "NHFJDXPINIIUQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO4S/c1-10-2-4-11(5-3-10)17(15,16)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N(CCO)CCO"}, {"compound_id": 3230326, "pref_name": "PIPERIDINE, 1-(2,2-DIETHOXYETHYL)- (9CI)", "inchikey": "VSHHRRNJQBETGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H23NO2/c1-3-13-11(14-4-2)10-12-8-6-5-7-9-12/h11H,3-10H2,1-2H3", "smiles": "CCOC(CN1CCCCC1)OCC"}, {"compound_id": 3434407, "pref_name": "CARABRYL 3-INDOLEPROPIONATE", "inchikey": "RXQHPRVONWFWQO-ZGGZIIKESA-N", "inchi": "InChI=1S/C26H31NO4/c1-15(30-24(28)11-9-17-14-27-22-7-5-4-6-18(17)22)8-10-20-21-12-19-16(2)25(29)31-23(19)13-26(20,21)3/h4-7,14-15,19-21,23,27H,2,8-13H2,1,3H3/t15?,19-,20?,21+,23-,26-/m1/s1", "smiles": "CC(CCC1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)C3=C)OC(=O)CCc4c[nH]c5ccccc45"}, {"compound_id": 3445280, "pref_name": "4-(2-HYDROXYPHENYL)-6-(4'-FLUOROPHENYL)-2-AMINOPYRIMIDINE", "inchikey": "UYDFACMBNPDCNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12FN3O/c17-11-7-5-10(6-8-11)13-9-14(20-16(18)19-13)12-3-1-2-4-15(12)21/h1-9,21H,(H2,18,19,20)", "smiles": "Nc1nc(cc(n1)c2ccccc2O)c3ccc(F)cc3"}, {"compound_id": 3240319, "pref_name": "DIMETHYL [S(R*,R*)]-TARTRATE", "inchikey": "PVRATXCXJDHJJN-IMJSIDKUSA-N", "inchi": "InChI=1S/C6H10O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,7-8H,1-2H3/t3-,4-/m0/s1", "smiles": "COC(=O)[C@@H](O)[C@H](O)C(=O)OC"}, {"compound_id": 3436553, "pref_name": "4,5-DIHYDRO-4-(4-HYDROXYPHENYL)-3-METHYL-1-(10HPHENOTHIAZIN-8-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-6-THIOL", "inchikey": "WJFRBLFVNMDWFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N5OS2/c1-13-21-22(14-6-9-16(30)10-7-14)26-24(31)27-23(21)29(28-13)15-8-11-20-18(12-15)25-17-4-2-3-5-19(17)32-20/h2-12,21-23,25,30H,1H3,(H2,26,27,31)", "smiles": "CC1=NN(C2N=C(S)NC(C12)c3ccc(O)cc3)c4ccc5Sc6ccccc6Nc5c4"}, {"compound_id": 3207945, "pref_name": "3-[[4-[(5,6-DICHLOROBENZOTHIAZOL-2-YL)AZO]PHENYL](3-PHENYLPROPYL)AMINO]PROPIONONITRILE", "inchikey": "SNEPMTPGGMIAJU-UHFFFAOYSA-N", "inchi": "InChI=1/C25H21Cl2N5S/c26-21-16-23-24(17-22(21)27)33-25(29-23)31-30-19-9-11-20(12-10-19)32(15-5-13-28)14-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12,16-17H,4-5,8,14-15H2", "smiles": "N#CCCN(C1=CC=C(N=NC2=NC=3C=C(Cl)C(Cl)=CC3S2)C=C1)CCCC=4C=CC=CC4"}, {"compound_id": 3253174, "pref_name": "[[4-(TRIFLUOROMETHOXY)PHENYL]HYDRAZONO]MALONONITRILE", "inchikey": "BMZRVOVNUMQTIN-UHFFFAOYSA-N", "inchi": "InChI=1/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5-14)6-15/h1-4,16H", "smiles": "N#CC(C#N)=NNC1=CC=C(OC(F)(F)F)C=C1"}, {"compound_id": 3194041, "pref_name": "5'-[(2,5-DICHLOROPHENYL)AZO]-1',2'-DIHYDRO-6'-HYDROXY-4'-METHYL-2'-OXO-1,3'-BIPYRIDINIUM MALATE", "inchikey": "AADDTEHKDBQTDE-UHFFFAOYSA-N", "inchi": "InChI=1/C17H12Cl2N4O2.C4H6O5/c1-10-14(22-21-13-9-11(18)5-6-12(13)19)16(24)20-17(25)15(10)23-7-3-2-4-8-23;5-2(4(8)9)1-3(6)7/h2-9H,1H3,(H-,20,21,24,25);2,5H,1H2,(H,6,7)(H,8,9)", "smiles": "O=C([O-])CC(O)C(=O)[O-].O=C1C(=C(C(N=NC2=CC(Cl)=CC=C2Cl)=C(O)[NH2+]1)C)[N+]=3C=CC=CC3"}, {"compound_id": 3434211, "pref_name": "1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(METHYLTHIO)-5-(2,2,2-TRICHLORO-1-(2-CHLOROETHOXY)ETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "ZVRJKIRRSDFDHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11Cl6F3N4OS/c1-31-12-10(6-26)28-29(13(12)27-14(15(20,21)22)30-3-2-17)11-8(18)4-7(5-9(11)19)16(23,24)25/h4-5,14,27H,2-3H2,1H3", "smiles": "CSc1c(NC(OCCCl)C(Cl)(Cl)Cl)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F"}, {"compound_id": 3255545, "pref_name": "1,4-BENZODIOXANE-2-METHANOL", "inchikey": "GWQOQQVKVOOHTI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H10O3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,10H,5-6H2", "smiles": "OCC1OC=2C=CC=CC2OC1"}, {"compound_id": 3457723, "pref_name": "4-(4-AMINO-5-FORMYL-6-ISOPROPOXYPYRIMIDIN-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "HFTMAKGAOQSXPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N5O4S/c1-8(2)23-13-11(7-20)12(15)18-14(19-13)17-9-3-5-10(6-4-9)24(16,21)22/h3-8H,1-2H3,(H2,16,21,22)(H3,15,17,18,19)", "smiles": "CC(C)Oc1nc(Nc2ccc(cc2)S(=O)(=O)N)nc(N)c1C=O"}, {"compound_id": 3239545, "pref_name": "SODIUM ISOPROPYLNAPHTHALENESULPHONATE", "inchikey": "FGDMJJQHQDFUCP-UHFFFAOYSA-M", "inchi": "InChI=1/C13H14O3S.Na/c1-9(2)11-8-7-10-5-3-4-6-12(10)13(11)17(14,15)16;/h3-9H,1-2H3,(H,14,15,16);/q;+1/p-1", "smiles": "[Na+].CC(C)c1ccc2ccccc2c1S(=O)(=O)[O-]"}, {"compound_id": 3223195, "pref_name": "ISONIXIN", "inchikey": "WJDDCFNFNAHLAF-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N2O2/c1-9-5-3-6-10(2)12(9)16-14(18)11-7-4-8-15-13(11)17/h3-8H,1-2H3,(H,15,17)(H,16,18)", "smiles": "O=C1NC=CC=C1C(=O)NC=2C(=CC=CC2C)C"}, {"compound_id": 3430546, "pref_name": "(E)-OCT-2-ENAL ", "inchikey": "LVBXEMGDVWVTGY-VOTSOKGWSA-N", "inchi": "InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+", "smiles": "CCCCC\\C=C\\C=O"}, {"compound_id": 3232907, "pref_name": "DIETHYL (ETHOXYMETHYL)MALONATE", "inchikey": "ZEMAAYXNKBMRGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O5/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3/h8H,4-7H2,1-3H3", "smiles": "CCOCC(C(=O)OCC)C(=O)OCC"}, {"compound_id": 3252215, "pref_name": "2-FLUORO-4-IODOTOLUENE", "inchikey": "QZLWTFTXGKKCHZ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6FI/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3", "smiles": "FC1=CC(I)=CC=C1C"}, {"compound_id": 3244522, "pref_name": "2-SULPHAMOYLBENZOIC ACID", "inchikey": "KDNIOKSLVIGAAN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H7NO4S/c8-13(11,12)6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)", "smiles": "O=C(O)C=1C=CC=CC1S(=O)(=O)N"}, {"compound_id": 3442699, "pref_name": "(S)-N-(2-(3,4-DICHLOROPHENYL)-4-(1-OXO-2,3-DIHYDRO-1H-SPIRO[ISOQUINOLINE-4,4'-PIPERIDINE]-1'-YL)BUTYL)-N-METHYL-3-NITROBENZENESULFONAMIDE", "inchikey": "WUTZHHWRWJONHO-JOCHJYFZSA-N", "inchi": "InChI=1S/C30H32Cl2N4O5S/c1-34(42(40,41)24-6-4-5-23(18-24)36(38)39)19-22(21-9-10-27(31)28(32)17-21)11-14-35-15-12-30(13-16-35)20-33-29(37)25-7-2-3-8-26(25)30/h2-10,17-18,22H,11-16,19-20H2,1H3,(H,33,37)/t22-/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)CNC(=O)c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)c5cccc(c5)[N+](=O)[O-]"}, {"compound_id": 3217246, "pref_name": "2-ETHYLOCTAHYDRO-1H-ISOINDOLE-1-METHYLAMINE", "inchikey": "YYSSMFOAHVIONA-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22N2/c1-2-13-8-9-5-3-4-6-10(9)11(13)7-12/h9-11H,2-8,12H2,1H3", "smiles": "NCC1N(CC)CC2CCCCC12"}, {"compound_id": 3235212, "pref_name": "AR-E57 7-CHLOROMETHYL-12-METHYLBENZ(A)ANTHRACENE", "inchikey": "IKWYHKBBMXJHNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15Cl/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3", "smiles": "Cc1c2ccccc2c(CCl)c3ccc4ccccc4c13"}, {"compound_id": 3454945, "pref_name": "(E)-2-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETOHYDRAZIDE", "inchikey": "UVOFDIIWIWQGBL-HEHNFIMWSA-N", "inchi": "InChI=1S/C18H21N3O3/c1-12-8-9-13(2)16(10-12)24-11-14-6-4-5-7-15(14)17(21-23-3)18(22)20-19/h4-10H,11,19H2,1-3H3,(H,20,22)/b21-17+", "smiles": "CO\\N=C(\\C(=O)NN)/c1ccccc1COc2cc(C)ccc2C"}, {"compound_id": 2124228, "pref_name": "HYDROXYSTILBAMIDINE ISETHIONATE", "inchikey": "XVTQTNAKZYLTNZ-HFPMQDOPSA-N", "inchi": "InChI=1S/C16H16N4O.2C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;2*3-1-2-7(4,5)6/h1-9,21H,(H3,17,18)(H3,19,20);2*3H,1-2H2,(H,4,5,6)/b4-1+;;", "smiles": "N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO"}, {"compound_id": 3459466, "pref_name": "3-NITRO-N-(4-SULFAMOYLPHENYLCARBAMOTHIOYL)BENZAMIDE", "inchikey": "FWHFUMSNBWCTJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4O5S2/c15-25(22,23)12-6-4-10(5-7-12)16-14(24)17-13(19)9-2-1-3-11(8-9)18(20)21/h1-8H,(H2,15,22,23)(H2,16,17,19,24)", "smiles": "NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(c2)[N+](=O)[O-])cc1"}, {"compound_id": 3429853, "pref_name": "(4-BENZYLPIPERAZIN-1-YL)(PHENYL)METHANONE", "inchikey": "VFSAEAGKVBCUNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O/c21-18(17-9-5-2-6-10-17)20-13-11-19(12-14-20)15-16-7-3-1-4-8-16/h1-10H,11-15H2", "smiles": "O=C(N1CCN(Cc2ccccc2)CC1)c3ccccc3"}, {"compound_id": 3211398, "pref_name": "1-OCTYLAZEPIN-2-ONE", "inchikey": "VKAMZEDHHWTTNZ-UHFFFAOYSA-N", "smiles": "CCCCCCCCN1CCCCCC1=O"}, {"compound_id": 3238482, "pref_name": "2-MERCAPTOETHYL DECANOATE", "inchikey": "ZXNNPJMEFLZCMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-12(13)14-10-11-15/h15H,2-11H2,1H3", "smiles": "CCCCCCCCCC(=O)OCCS"}, {"compound_id": 3228526, "pref_name": "2-METHOXY-5-(5,6,6-TRIMETHYL-2-NORBORNYL)PHENOL", "inchikey": "QCAGVVHJLMZTNW-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24O2/c1-10-12-7-13(14(8-12)17(10,2)3)11-5-6-16(19-4)15(18)9-11/h5-6,9-10,12-14,18H,7-8H2,1-4H3", "smiles": "OC1=CC(=CC=C1OC)C2CC3CC2C(C)(C)C3C"}, {"compound_id": 3228934, "pref_name": "HOMOARGININE", "inchikey": "QUOGESRFPZDMMT-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1", "smiles": "N=C(N)NCCCC[C@H](N)C(=O)O"}, {"compound_id": 3460184, "pref_name": "4-(5-(4-(2-PIPERIDIN-1-YL)ETHOXY)PHENYL)-4-PHENYL-1HIMIDAZOL-2-YL)PHENOL", "inchikey": "BMKKXFAIQHKZLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29N3O2/c32-24-13-9-23(10-14-24)28-29-26(21-7-3-1-4-8-21)27(30-28)22-11-15-25(16-12-22)33-20-19-31-17-5-2-6-18-31/h1,3-4,7-16,32H,2,5-6,17-20H2,(H,29,30)", "smiles": "Oc1ccc(cc1)c2nc(c3ccc(OCCN4CCCCC4)cc3)c([nH]2)c5ccccc5"}, {"compound_id": 3221915, "pref_name": "3,3'-DIMETHYL-1,1'-DIPHENYL-4,4'-BI-5-PYRAZOLONE", "inchikey": "CIJVXSIRUQCTBV-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N4O2/c1-13-17(19(25)23(21-13)15-9-5-3-6-10-15)18-14(2)22-24(20(18)26)16-11-7-4-8-12-16/h3-12,21-22H,1-2H3", "smiles": "O=C1C(C=2C(=O)N(NC2C)C=3C=CC=CC3)=C(NN1C=4C=CC=CC4)C"}, {"compound_id": 3198595, "pref_name": "14-AMINO-3,6,9,12-TETRAAZATETRADECAN-1-OL", "inchikey": "LWRORSVTLSYHQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H27N5O/c11-1-2-12-3-4-13-5-6-14-7-8-15-9-10-16/h12-16H,1-11H2", "smiles": "NCCNCCNCCNCCNCCO"}, {"compound_id": 3441397, "pref_name": "1-METHOXY-2-PENTOXYBENZENE", "inchikey": "RWSUTPJXDWTEOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-3-4-7-10-14-12-9-6-5-8-11(12)13-2/h5-6,8-9H,3-4,7,10H2,1-2H3", "smiles": "CCCCCOc1ccccc1OC"}, {"compound_id": 3229721, "pref_name": "ETHYLENE BIS(1,3-DIHYDRO-1,3-DIOXOISOBENZOFURAN-5-CARBOXYLATE)", "inchikey": "XQBLBHYWXZNCJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H10O10/c21-15(9-1-3-11-13(7-9)19(25)29-17(11)23)27-5-6-28-16(22)10-2-4-12-14(8-10)20(26)30-18(12)24/h1-4,7-8H,5-6H2", "smiles": "O=C(OCCOC(=O)c1cc2c(cc1)C(=O)OC2=O)c1cc2c(cc1)C(=O)OC2=O"}, {"compound_id": 3226803, "pref_name": "BENZOIC ACID, 4-METHOXY-, 2-ACETYLPHENYL ESTER", "inchikey": "KPHKQJNWBUZGCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14O4/c1-11(17)14-5-3-4-6-15(14)20-16(18)12-7-9-13(19-2)10-8-12/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)C(=O)Oc1ccccc1C(=O)C"}, {"compound_id": 2128251, "pref_name": "SOMAPACITAN", "inchikey": "NAKSIOUBFDBTSW-ITMZJIMRSA-N", "inchi": "InChI=1S/C55H97N13O19S2/c1-40(18-13-11-9-7-5-3-2-4-6-8-10-12-14-20-45-64-67-68-65-45)66-89(82,83)35-17-21-46(69)59-27-29-84-32-34-87-37-50(73)63-44(55(80)81)23-25-48(71)62-43(54(78)79)22-24-47(70)60-28-30-85-31-33-86-36-49(72)61-42(52(57)75)19-15-16-26-58-51(74)39-88-38-41(56)53(76)77/h41-44,66H,1-39,56H2,(H2,57,75)(H,58,74)(H,59,69)(H,60,70)(H,61,72)(H,62,71)(H,63,73)(H,76,77)(H,78,79)(H,80,81)(H,64,65,67,68)/t41-,42-,43-,44-/m0/s1", "smiles": "C=C(CCCCCCCCCCCCCCCc1nnn[nH]1)NS(=O)(=O)CCCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CSC[C@H](N)C(=O)O)C(N)=O)C(=O)O)C(=O)O"}, {"compound_id": 3253965, "pref_name": "METHIONOL", "inchikey": "CZUGFKJYCPYHHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3", "smiles": "CSCCCO"}, {"compound_id": 3250201, "pref_name": "N-[4-AMINO-3-(5,10-DIHYDRO-5,10-DIOXOANTHRA[2,3-D]THIAZOL-2-YL)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]-3-(TRIFLUOROMETHYL)BENZAMIDE", "inchikey": "FJYGWZSEFUBVML-UHFFFAOYSA-N", "inchi": "InChI=1/C37H18F3N3O5S/c38-37(39,40)17-7-5-6-16(12-17)35(48)42-26-14-24(30(41)29-28(26)33(46)20-10-3-4-11-21(20)34(29)47)36-43-25-13-22-23(15-27(25)49-36)32(45)19-9-2-1-8-18(19)31(22)44/h1-15H,41H2,(H,42,48)", "smiles": "O=C(NC=1C=C(C2=NC3=CC=4C(=O)C=5C=CC=CC5C(=O)C4C=C3S2)C(N)=C6C(=O)C=7C=CC=CC7C(=O)C16)C8=CC=CC(=C8)C(F)(F)F"}, {"compound_id": 3256043, "pref_name": "N-(1-PHENYL-1H-PYRAZOLE-5-YL)-P-TOLUENESULFONAMIDE", "inchikey": "VVUQNTKYPPFMID-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O2S/c1-13-7-9-15(10-8-13)22(20,21)18-16-11-12-17-19(16)14-5-3-2-4-6-14/h2-12,18H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1ccnn1c1ccccc1"}, {"compound_id": 3197576, "pref_name": "3-(ETHYL(3-METHYLPHENYL)AMINO)PROPANENITRILE", "inchikey": "NPCCPMHHNIOSHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2/c1-3-14(9-5-8-13)12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,9H2,1-2H3", "smiles": "CCN(CCC#N)c1cc(C)ccc1"}, {"compound_id": 3206827, "pref_name": "BEFIPERIDE", "inchikey": "XZHMFCUWVDUYBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H31N3O2/c1-19(2)20-7-9-22(10-8-20)25(29)26(3)12-13-27-14-16-28(17-15-27)23-6-4-5-21-11-18-30-24(21)23/h4-11,18-19H,12-17H2,1-3H3", "smiles": "CC(C)c1ccc(cc1)C(=O)N(C)CCN2CCN(CC2)c3cccc4ccoc34"}, {"compound_id": 3231072, "pref_name": "ETHYL 3,5,5-TRIMETHYLHEXANOATE", "inchikey": "NMZMQQBBZRGLPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O2/c1-6-13-10(12)7-9(2)8-11(3,4)5/h9H,6-8H2,1-5H3", "smiles": "CCOC(=O)CC(C)CC(C)(C)C"}, {"compound_id": 3208103, "pref_name": "(R)-1-[(PHOSPHONOOXY)METHYL]ETHYLENE DIMYRISTATE", "inchikey": "OZSITQMWYBNPMW-GDLZYMKVSA-N", "inchi": "InChI=1/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)", "smiles": "CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC"}, {"compound_id": 3208249, "pref_name": "SAPRISARTAN", "inchikey": "DUEWVPTZCSAMNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)", "smiles": "CCc1nc(C2CC2)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1"}, {"compound_id": 3450151, "pref_name": "ISOBUTYRALDEHYDE O-2-(4-(2-ETHYLBUTYL)PHENOXY)ETHYL OXIME", "inchikey": "ICTWOMHTHJNNKR-XMHGGMMESA-N", "inchi": "InChI=1S/C18H29NO2/c1-5-16(6-2)13-17-7-9-18(10-8-17)20-11-12-21-19-14-15(3)4/h7-10,14-16H,5-6,11-13H2,1-4H3/b19-14+", "smiles": "CCC(CC)Cc1ccc(OCCO\\N=C\\C(C)C)cc1"}, {"compound_id": 3247870, "pref_name": "M-(DIMETHYLAMINO)BENZYL ALCOHOL", "inchikey": "YTUXZVSDDHCTBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO/c1-10(2)9-5-3-4-8(6-9)7-11/h3-6,11H,7H2,1-2H3", "smiles": "CN(C)c1cccc(CO)c1"}, {"compound_id": 3442147, "pref_name": "5'-HYDROXYPENTYL-2-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]ACETATE", "inchikey": "OIQOFJJPXCUXJC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30ClN5O5/c1-3-25(12-16-7-8-18(21)22-11-16)20-17(26(29)30)13-24(15-23(20)2)14-19(28)31-10-6-4-5-9-27/h7-8,11,27H,3-6,9-10,12-15H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CC(=O)OCCCCCO)CN2C)[N+](=O)[O-]"}, {"compound_id": 3430234, "pref_name": "2-(2-(3-CHLORO-4-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-CHLOROPHENYL)ACETAMIDE", "inchikey": "ZNDXKWUWGNLZKA-NKFKGCMQSA-N", "inchi": "InChI=1S/C18H14Cl2FN3OS/c1-24-14(9-17(25)22-12-4-2-11(19)3-5-12)10-26-18(24)23-13-6-7-16(21)15(20)8-13/h2-8,10H,9H2,1H3,(H,22,25)/b23-18-", "smiles": "CN1C(=CS/C/1=N\\c2ccc(F)c(Cl)c2)CC(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3216343, "pref_name": "DIPHENYLARSINECARBONITRILE", "inchikey": "BDHNJKLLVSRGDK-UHFFFAOYSA-N", "inchi": "InChI=1/C13H10AsN/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H", "smiles": "N#C[As](c1ccccc1)c2ccccc2"}, {"compound_id": 3209729, "pref_name": "ETHYL 3-OXOPREGNA-4,6-DIENE-21,17A-CARBOLACTONE-21-CARBOXYLATE", "inchikey": "UDYXOLXWRPSMNQ-UHFFFAOYSA-N", "inchi": "InChI=1/C25H32O5/c1-4-29-21(27)18-14-25(30-22(18)28)12-9-20-17-6-5-15-13-16(26)7-10-23(15,2)19(17)8-11-24(20,25)3/h5-6,13,17-20H,4,7-12,14H2,1-3H3", "smiles": "O=C1C=C2C=CC3C(CCC4(C)C3CCC54OC(=O)C(C(=O)OCC)C5)C2(C)CC1"}, {"compound_id": 3240433, "pref_name": "4,4A,5,6,7,8-HEXAHYDRO-6-(1-METHYLETHYL)NAPHTHALEN-2(3H)-ONE", "inchikey": "XQKOWLJBFQBFMO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h8-11H,3-7H2,1-2H3", "smiles": "O=C1C=C2CCC(CC2CC1)C(C)C"}, {"compound_id": 2324111, "pref_name": "APIXABAN", "inchikey": "QNZCBYKSOIHPEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)", "smiles": "COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1"}, {"compound_id": 3459924, "pref_name": "1-[2-(10ALPHA-DIHYDROARTEMISININOXY)ETHYL]-3-(4-BROMOPHENYL)UREA", "inchikey": "GLSYHBYHKCCRTF-IEVQEGADSA-N", "inchi": "InChI=1S/C24H33BrN2O6/c1-14-4-9-19-15(2)20(29-13-12-26-22(28)27-17-7-5-16(25)6-8-17)30-21-24(19)18(14)10-11-23(3,31-21)32-33-24/h5-8,14-15,18-21H,4,9-13H2,1-3H3,(H2,26,27,28)/t14-,15-,18+,19+,20-,21-,23-,24-/m1/s1", "smiles": "C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OCCNC(=O)Nc3ccc(Br)cc3)O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5"}, {"compound_id": 3439430, "pref_name": "(E)-DIETHYL 4-(2-(3-(ISO-BUTYLAMINO)-3-OXOPROP-1-ENYL)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "CSJIXXKTZGEQLZ-BUHFOSPRSA-N", "inchi": "InChI=1S/C26H34N2O5/c1-7-32-25(30)22-17(5)28-18(6)23(26(31)33-8-2)24(22)20-12-10-9-11-19(20)13-14-21(29)27-15-16(3)4/h9-14,16,24,28H,7-8,15H2,1-6H3,(H,27,29)/b14-13+", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2\\C=C\\C(=O)NCC(C)C)C(=O)OCC)C"}, {"compound_id": 3247993, "pref_name": "BENZALDEHYDE, 4-AZIDO-", "inchikey": "SDJOUGYEUFYPLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O/c8-10-9-7-3-1-6(5-11)2-4-7/h1-5H", "smiles": "[N-]=[N+]=Nc1ccc(C=O)cc1"}, {"compound_id": 2321091, "pref_name": "ALUMINUM CHLORIDE", "inchikey": "VSCWAEJMTAWNJL-UHFFFAOYSA-K", "inchi": "InChI=1S/Al.3ClH/h;3*1H/q+3;;;/p-3", "smiles": "Cl[Al](Cl)Cl"}, {"compound_id": 3436689, "pref_name": "4-(4-HYDROXYBENZYLIDENE)AMINO-3,5-DIMETHYLPYRAZOLE", "inchikey": "FBLTXTSIDOTVQG-NTUHNPAUSA-N", "inchi": 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"inchikey": "NENPYTRHICXVCS-YNEHKIRRSA-N", "inchi": "InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1", "smiles": "CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O"}, {"compound_id": 3215319, "pref_name": "1,5-BIS(2,3-EPOXYPROPOXY)-2,2,3,3,4,4-HEXAFLUOROPENTANE", "inchikey": "OIGSRLUDJHIAPI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14F6O4/c12-9(13,5-18-1-7-3-20-7)11(16,17)10(14,15)6-19-2-8-4-21-8/h7-8H,1-6H2", "smiles": "FC(F)(COCC1OC1)C(F)(F)C(F)(F)COCC2OC2"}, {"compound_id": 3216926, "pref_name": "METHYL (2E)-2-CYANO-3-(2,2-DIFLUORO-1,3-BENZODIOXOL-4-YL)ACRYLATE", "inchikey": "CDKRRBYJCYFHFJ-VMPITWQZSA-N", "inchi": "InChI=1S/C12H7F2NO4/c1-17-11(16)8(6-15)5-7-3-2-4-9-10(7)19-12(13,14)18-9/h2-5H,1H3/b8-5+", "smiles": "C(#N)/C(/C(=O)OC)=CC1=CC=CC=2OC(OC21)(F)F"}, {"compound_id": 3222906, "pref_name": "3-THIOPHENECARBOXALDEHYDE", "inchikey": "RBIGKSZIQCTIJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H", "smiles": "O=Cc1cscc1"}, {"compound_id": 3261357, "pref_name": "TRI(METHYL)[A-METHYL-10H-PHENOTHIAZIN-10-YLETHYL]AMMONIUM SALICYLATE", "inchikey": "FGUWOHYABCCKOD-UHFFFAOYSA-M", "inchi": "InChI=1/C18H23N2S.C7H6O3/c1-13-9-8-12-17-18(13)19(14(2)20(3,4)5)15-10-6-7-11-16(15)21-17;8-6-4-2-1-3-5(6)7(9)10/h6-12,14H,1-5H3;1-4,8H,(H,9,10)/q+1;/p-1", "smiles": "CC(N1c2ccccc2Sc3cccc(C)c13)[N+](C)(C)C.Oc4ccccc4C(=O)[O-]"}, {"compound_id": 3245867, "pref_name": "1-[(2-BENZYLPHENYL)METHYL]-2-METHYLBENZENE", "inchikey": "SMOZJCPUZPHHKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20/c1-17-9-5-6-12-19(17)16-21-14-8-7-13-20(21)15-18-10-3-2-4-11-18/h2-14H,15-16H2,1H3", "smiles": "Cc1ccccc1Cc1ccccc1Cc1ccccc1"}, {"compound_id": 3440782, "pref_name": "CIPSGQPCPYNENCCSQSCTFKENENGNTVKRCD", "inchikey": "LUVTWYAWZVJSFR-NTPPUBEGSA-N", "inchi": 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"smiles": "CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O"}, {"compound_id": 3443418, "pref_name": "3-(3-NITROPHENYL)-4H-INDENO[1,2-C][1,2]ISOXAZOL-4-ONE", "inchikey": "IAPZPHMKYRLGNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8N2O4/c19-15-12-7-2-1-6-11(12)14-13(15)16(22-17-14)9-4-3-5-10(8-9)18(20)21/h1-8H", "smiles": "[O-][N+](=O)c1cccc(c1)c2onc3c4ccccc4C(=O)c23"}, {"compound_id": 3227874, "pref_name": "METHYL 4-CYANO-4-(PHENYLAMINO)PIPERIDINE-1-CARBOXYLATE", "inchikey": "WKHDYDFEGPPPPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3O2/c1-19-13(18)17-9-7-14(11-15,8-10-17)16-12-5-3-2-4-6-12/h2-6,16H,7-10H2,1H3", "smiles": "COC(=O)N1CCC(CC1)(Nc1ccccc1)C#N"}, {"compound_id": 3258212, "pref_name": "N-{PROPYL[2-(2,4,6-TRICHLOROPHENOXY)ETHYL]CARBAMOYL}FORMAMIDE", "inchikey": "RHDVQZWCBQXOJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20)", "smiles": "CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)NC=O"}, {"compound_id": 3431876, "pref_name": "CIS-METHYL 2-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYLAMINO)BENZO[D]OXAZOLE-7-CARBOXYLATE", "inchikey": "UEEHYZFGGLKQIU-SZPZYZBQSA-N", "inchi": "InChI=1S/C31H35N9O3/c1-38-14-16-39(17-15-38)21-10-12-22(13-11-21)40-29-25(28(32)33-18-34-29)26(37-40)19-6-8-20(9-7-19)35-31-36-24-5-3-4-23(27(24)43-31)30(41)42-2/h3-9,18,21-22H,10-17H2,1-2H3,(H,35,36)(H2,32,33,34)/t21-,22+", "smiles": "COC(=O)c1cccc2nc(Nc3ccc(cc3)c4nn([C@@H]5CC[C@@H](CC5)N6CCN(C)CC6)c7ncnc(N)c47)oc12"}, {"compound_id": 3258911, "pref_name": "PICUMAST", "inchikey": "USCSJAIWXWYTEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29ClN2O3/c1-18-19(2)25(29)31-24-16-22(8-9-23(18)24)30-15-3-10-27-11-13-28(14-12-27)17-20-4-6-21(26)7-5-20/h4-9,16H,3,10-15,17H2,1-2H3", "smiles": "CC1=C(C)c2ccc(OCCCN3CCN(CC3)Cc4ccc(Cl)cc4)cc2OC1=O"}, {"compound_id": 3444248, "pref_name": "6-(M-TOLYLAMINO)-1,3,5-TRIAZINE-2,4-DIYL BIS(M-TOLYLCARBAMODITHIOATE)", "inchikey": "UMMZGOYQWINZFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6S4/c1-16-7-4-10-19(13-16)27-22-30-23(35-25(33)28-20-11-5-8-17(2)14-20)32-24(31-22)36-26(34)29-21-12-6-9-18(3)15-21/h4-15H,1-3H3,(H,28,33)(H,29,34)(H,27,30,31,32)", "smiles": "Cc1cccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc4cccc(C)c4)n2)c1"}, {"compound_id": 3451556, "pref_name": "4-(5-CYANO-4-(3,4-DIMETHOXYPHENYL)-6-(3-METHYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-1-YL)PYRIMIDIN-2-YLAMINO)BENZENESULFONAMIDE", "inchikey": "JAMOJRAOHZXOOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21N7O5S/c1-13-10-20(31)30(29-13)22-17(12-24)21(14-4-9-18(34-2)19(11-14)35-3)27-23(28-22)26-15-5-7-16(8-6-15)36(25,32)33/h4-9,11H,10H2,1-3H3,(H2,25,32,33)(H,26,27,28)", "smiles": "COc1ccc(cc1OC)c2nc(Nc3ccc(cc3)S(=O)(=O)N)nc(N4N=C(C)CC4=O)c2C#N"}, {"compound_id": 2321519, "pref_name": "METFORMIN XR", "inchikey": "GWWIHNWMWIJWRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11N5.ClH/c1-8-4(7)9(2)3(5)6;/h1-2H3,(H3,5,6)(H2,7,8);1H", "smiles": "C/N=C(\\N)N(C)C(=N)N.Cl"}, {"compound_id": 3437395, "pref_name": "2-(3-(4-ETHOXYBENZYLIDENE)-8-METHYL-4-OXO-3,4-DIHYDROQUINOLIN-1(2H)-YL)ACETIC ACID", "inchikey": "VWJPHBXXLDPJAT-LFIBNONCSA-N", "inchi": "InChI=1S/C21H21NO4/c1-3-26-17-9-7-15(8-10-17)11-16-12-22(13-19(23)24)20-14(2)5-4-6-18(20)21(16)25/h4-11H,3,12-13H2,1-2H3,(H,23,24)/b16-11+", "smiles": "CCOc1ccc(\\C=C\\2/CN(CC(=O)O)c3c(C)cccc3C2=O)cc1"}, {"compound_id": 3440939, "pref_name": "2-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(3-CHLOROPHENYL)-3-(TRIMETHYLSILYL)PROPANENITRILE", "inchikey": "CLYOFDXHGNFBBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19ClN4Si/c1-21(2,3)10-15(8-17,9-20-12-18-11-19-20)13-5-4-6-14(16)7-13/h4-7,11-12H,9-10H2,1-3H3", "smiles": "C[Si](C)(C)CC(Cn1cncn1)(C#N)c2cccc(Cl)c2"}, {"compound_id": 3234118, "pref_name": "6-FLUORO-1H-INDOLE-3-ETHYLAMINE MONOHYDROCHLORIDE", "inchikey": "ODVDIBHWTMTHOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11FN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2", "smiles": "[Cl-].NCCc1c[nH]c2c1ccc(F)c2.[H+]"}, {"compound_id": 3217435, "pref_name": "PELARGONIDIN (CATION)", "inchikey": "XVFMGWDSJLBXDZ-UHFFFAOYSA-O", "inchi": "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1", "smiles": "Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O"}, {"compound_id": 3212056, "pref_name": "1-PENTEN-3-OL, 2-METHYL-1-(METHYLBICYCLO[2.2.1]HEPT-5-EN-2-YL)-", "inchikey": "RZXAQFGBENAOAJ-CSKARUKUSA-N", "inchi": "InChI=1S/C14H22O/c1-4-13(15)10(2)8-14(3)9-11-5-6-12(14)7-11/h5-6,8,11-13,15H,4,7,9H2,1-3H3/b10-8+/t11?,12?,13-,14+/m0/s1", "smiles": "C[C@@]1([C@@H]2C=C[C@@H](C1)C2)C=C([C@@H](O)CC)C"}, {"compound_id": 3205153, "pref_name": "ALUMINIUM TRI-SEC-BUTANOLATE", "inchikey": "WOZZOSDBXABUFO-UHFFFAOYSA-N", "inchi": "InChI=1/3C4H9O.Al/c3*1-3-4(2)5;/h3*4H,3H2,1-2H3;/q3*-1;+3/rC12H27AlO3/c1-7-10(4)14-13(15-11(5)8-2)16-12(6)9-3/h10-12H,7-9H2,1-6H3", "smiles": "CCC(C)O[Al](OC(C)CC)OC(C)CC"}, {"compound_id": 3218449, "pref_name": "1,1,1,2,2-PENTAFLUOROPROPANE", "inchikey": "FDOPVENYMZRARC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3F5/c1-2(4,5)3(6,7)8/h1H3", "smiles": "CC(F)(F)C(F)(F)F"}, {"compound_id": 3215786, "pref_name": "1,2-BIS(BENZYLOXYCARBONYL)ETHYLAMMONIUM TOLUENE-P-SULPHONATE", "inchikey": "HLMUYZYLPUHSNV-UHFFFAOYSA-N", "inchi": "InChI=1/C18H19NO4.C7H8O3S/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,16H,11-13,19H2;2-5H,1H3,(H,8,9,10)", "smiles": "Cc1ccc(cc1)S(=O)(=O)[O-].[NH3+]C(CC(=O)OCc2ccccc2)C(=O)OCc3ccccc3"}, {"compound_id": 3457949, "pref_name": "2-STYRYLNAPHTHALEN-1-OL", "inchikey": "SSGQQSMOTPMSLA-ZHACJKMWSA-N", "inchi": "InChI=1S/C18H14O/c19-18-16(11-10-14-6-2-1-3-7-14)13-12-15-8-4-5-9-17(15)18/h1-13,19H/b11-10+", "smiles": "Oc1c(\\C=C\\c2ccccc2)ccc3ccccc13"}, {"compound_id": 3442981, "pref_name": "2-(5-(4-NITROBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "GGSDCOASHFUHDF-WEVVVXLNSA-N", "inchi": "InChI=1S/C12H8N2O6S/c15-10(16)6-13-11(17)9(21-12(13)18)5-7-1-3-8(4-2-7)14(19)20/h1-5H,6H2,(H,15,16)/b9-5+", "smiles": "OC(=O)CN1C(=O)S\\C(=C\\c2ccc(cc2)[N+](=O)[O-])\\C1=O"}, {"compound_id": 3242049, "pref_name": "C.I. ACID RED 52", "inchikey": "SXQCTESRRZBPHJ-UHFFFAOYSA-M", "inchi": "InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1", "smiles": "[Na+].CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(c2cc1C)c4ccc(cc4[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 2319295, "pref_name": "PALIRODEN", "inchikey": "CNEWKIDCGDXBDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24F3N/c27-26(28,29)25-8-4-7-24(19-25)23-14-17-30(18-15-23)16-13-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-12,14,19H,13,15-18H2", "smiles": "FC(F)(F)c1cccc(C2=CCN(CCc3ccc(-c4ccccc4)cc3)CC2)c1"}, {"compound_id": 3437003, "pref_name": "1-ACETYL-5-(3,4-DIMETHOXYPHENYL)-3-(4-MORPHOLINOPHENYL)-4, 5-DIHYDRO-1H-PYRAZOLE", "inchikey": "KJZTVJNGPTWZLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N3O4/c1-16(27)26-21(18-6-9-22(28-2)23(14-18)29-3)15-20(24-26)17-4-7-19(8-5-17)25-10-12-30-13-11-25/h4-9,14,21H,10-13,15H2,1-3H3", "smiles": "COc1ccc(cc1OC)C2CC(=NN2C(=O)C)c3ccc(cc3)N4CCOCC4"}, {"compound_id": 3450536, "pref_name": "4-(5-CHLOROTHIOPHEN-2-YL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "MQOYOCRWPZOREO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8ClNOS/c13-11-6-5-10(16-11)12-9-4-2-1-3-8(9)7-15-14-12/h1-6H,7H2", "smiles": "Clc1ccc(s1)C2=NOCc3ccccc23"}, {"compound_id": 3437605, "pref_name": "2-(1,3-DIOXOISOINDOLIN-2-YL)-N-PROPYLPROPANAMIDE", "inchikey": "XWVYFQQACKDNOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O3/c1-3-8-15-12(17)9(2)16-13(18)10-6-4-5-7-11(10)14(16)19/h4-7,9H,3,8H2,1-2H3,(H,15,17)", "smiles": "CCCNC(=O)C(C)N1C(=O)c2ccccc2C1=O"}, {"compound_id": 3430229, "pref_name": "N-(4-CHLOROPHENYL)-2-(2-(3-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "DPPHVISOSHPGMG-PYCFMQQDSA-N", "inchi": "InChI=1S/C18H15ClFN3OS/c1-23-16(10-17(24)21-14-7-5-12(19)6-8-14)11-25-18(23)22-15-4-2-3-13(20)9-15/h2-9,11H,10H2,1H3,(H,21,24)/b22-18-", "smiles": "CN1C(=CS/C/1=N\\c2cccc(F)c2)CC(=O)Nc3ccc(Cl)cc3"}, {"compound_id": 3240250, "pref_name": "1-DEOXY-1-NITRO-D-GLUCITOL", "inchikey": "HOFCJTOUEGMYBT-SLPGGIOYSA-N", "inchi": "InChI=1S/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2/t3-,4+,5+,6+/m0/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[N+](=O)[O-]"}, {"compound_id": 3224389, "pref_name": "3-[HYDROXY(PHENYL)METHYL]-4-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]TETRAHYDROFURAN-2-ONE", "inchikey": "DZOVBAVEJYPSLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3", "smiles": "CN1C=NC=C1CC2COC(=O)C2C(C3=CC=CC=C3)O"}, {"compound_id": 3197666, "pref_name": "P-BROMOCUMENE", "inchikey": "MOZHUOIQYVYEPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Br/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3", "smiles": "CC(C)c1ccc(Br)cc1"}, {"compound_id": 3453253, "pref_name": "N-(4-CHLOROBENZYLIDENE)-3-CYCLOHEXYLPROPIONIC ACID HYDRAZIDE", "inchikey": "FUKUYCPYDZVWPF-PDGQHHTCSA-N", "inchi": "InChI=1S/C16H21ClN2O/c17-15-9-6-14(7-10-15)12-18-19-16(20)11-8-13-4-2-1-3-5-13/h6-7,9-10,12-13H,1-5,8,11H2,(H,19,20)/b18-12-", "smiles": "Clc1ccc(\\C=N/NC(=O)CCC2CCCCC2)cc1"}, {"compound_id": 3229310, "pref_name": "DIPROPYLTRYPTAMINE", "inchikey": "BOOQTIHIKDDPRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h5-8,13,17H,3-4,9-12H2,1-2H3", "smiles": "CCCN(CCC)CCC1=CNC2=CC=CC=C21"}, {"compound_id": 3254286, "pref_name": "DIAMMONIUM [[N,N'-ETHYLENEBIS[N-(CARBOXYMETHYL)GLYCINATO]](4-)-N,N',O,O',ON,ON']HYDROXYFERRATE(2-)", "inchikey": "AIQSLKRBXVNXIQ-UHFFFAOYSA-K", "smiles": "[NH4+].[NH4+].[O-H].[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O"}, {"compound_id": 3429593, "pref_name": "2-HYDROXY-1H-PHENALEN-1-ONE", "inchikey": "NCBYJFISWDYMDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O2/c14-11-7-9-5-1-3-8-4-2-6-10(12(8)9)13(11)15/h1-7,14H", "smiles": "OC1=Cc2cccc3cccc(C1=O)c23"}, {"compound_id": 3197636, "pref_name": "FANANSERIN", "inchikey": "VGIGHGMPMUCLIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24FN3O2S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(23(18)21)30(27,28)29/h1-2,4-11H,3,12-17H2", "smiles": "Fc1ccc(cc1)N2CCN(CCCN3c4cccc5cccc(c45)[S]3(=O)=O)CC2"}, {"compound_id": 3441365, "pref_name": "1-METHYL-3-(ALPHA-HYDROXY-4-METHOXYBENZYLIDENE)PYRROLIDINE-2,4-DIONE", "inchikey": "NINPTLDCXCDOJP-QXMHVHEDSA-N", "inchi": "InChI=1S/C13H13NO4/c1-14-7-10(15)11(13(14)17)12(16)8-3-5-9(18-2)6-4-8/h3-6,16H,7H2,1-2H3/b12-11-", "smiles": "COc1ccc(cc1)\\C(=C\\2/C(=O)CN(C)C2=O)\\O"}, {"compound_id": 3214656, "pref_name": "PERFLUORO(7-METHYL)OCTANESULFONATE POTASSIUM SALT", "inchikey": "URKPVRNLWSKUDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9HF19O3S.K/c10-1(7(21,22)23,8(24,25)26)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)9(27,28)32(29,30)31;/h(H,29,30,31);/q;+1/p-1", "smiles": "FC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)([S](=O)(=O)[O-])F.[K+]"}, {"compound_id": 3238269, "pref_name": "4-ACETYLAMINO-2-CHLOROPHENOL", "inchikey": "JULKJDRBSRRBHT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2-4,12H,1H3,(H,10,11)", "smiles": "CC(=O)Nc1cc(Cl)c(O)cc1"}, {"compound_id": 3248898, "pref_name": "1-(2-BENZYLPHENOXY)PROPAN-2-OL", "inchikey": "LHJUTIWDMKWNPR-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18O2/c1-13(17)12-18-16-10-6-5-9-15(16)11-14-7-3-2-4-8-14/h2-10,13,17H,11-12H2,1H3", "smiles": "OC(C)COC=1C=CC=CC1CC=2C=CC=CC2"}, {"compound_id": 3459853, "pref_name": "(2AR,3AR,3BR,3CS,5AS,6S,8AS,8BS,10AR)-N,N-DIETHYL-1,3B,5A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]OXIRENO[2,3-C]QUINOLINE-6-CARBOXAMIDE", "inchikey": "JVJAOOAFERFKFF-UJKVBBCGSA-N", "inchi": "InChI=1S/C24H38N2O3/c1-6-26(7-2)21(27)17-10-9-15-14-8-11-18-24(4,16(14)12-13-23(15,17)3)20-19(29-20)22(28)25(18)5/h14-20H,6-13H2,1-5H3/t14-,15-,16-,17+,18+,19+,20-,23-,24+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 2321014, "pref_name": "BERGAPTEN", "inchikey": "BGEBZHIAGXMEMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3", "smiles": "COc1c2ccoc2cc2oc(=O)ccc12"}, {"compound_id": 3205804, "pref_name": "DISODIUM 2,2'-((9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRYLENE)DIIMINO)BIS(3-BROMO-5-BUTYLTOLUENE-4-SULPHONATE)", "inchikey": "RPLREUASRUWDQJ-UHFFFAOYSA-L", "inchi": "InChI=1S/C36H36Br2N2O8S2/c1-5-7-11-21-17-19(3)31(29(37)35(21)49(43,44)45)39-25-15-16-26(28-27(25)33(41)23-13-9-10-14-24(23)34(28)42)40-32-20(4)18-22(12-8-6-2)36(30(32)38)50(46,47)48/h9-10,13-18,39-40H,5-8,11-12H2,1-4H3,(H,43,44,45)(H,46,47,48)", "smiles": "[Na+].[Na+].CCCCc1c(c(Br)c(Nc2c3C(=O)c4ccccc4C(=O)c3c(Nc3c(Br)c(c(CCCC)cc3C)S(=O)(=O)[O-])cc2)c(C)c1)S(=O)(=O)[O-]"}, {"compound_id": 3447415, "pref_name": "(E)-2-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "WXUZAHCNPWONDH-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(C)ccc2C"}, {"compound_id": 3456789, "pref_name": "5-(3-FLUORO-PHENYL)-2-METHOXY-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "WWTQWGREGPFUKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11FNO2PS/c1-12-14(15)11-6-9(13-14)7-3-2-4-8(10)5-7/h2-5,9H,6H2,1H3,(H,11,15)", "smiles": "COP1(=S)NCC(O1)c2cccc(F)c2"}, {"compound_id": 3439681, "pref_name": "[2-(2-METHYL-5-NITRO-IMIDAZOL-1-YL)-ETHYL]-(4-NITRO-BENZYLIDENE)-AMINE", "inchikey": "WECWSEIJLSEQHI-RIYZIHGNSA-N", "inchi": "InChI=1S/C13H13N5O4/c1-10-15-9-13(18(21)22)16(10)7-6-14-8-11-2-4-12(5-3-11)17(19)20/h2-5,8-9H,6-7H2,1H3/b14-8+", "smiles": "Cc1ncc([N+](=O)[O-])n1CC\\N=C\\c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3253478, "pref_name": "TP_2787", "inchikey": "GPXFIRITNVGKMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClO2S/c19-22(14-8-3-1-4-9-14,15-10-5-2-6-11-15)17-13-7-12-16(20)18(17)21/h1-13,20-21H", "smiles": "Oc1cccc(c1O)S(Cl)(c1ccccc1)c1ccccc1"}, {"compound_id": 3453614, "pref_name": "N-(4-(TRIFLUOROMETHYL)BENZYL)-4,5-DIHYDROOXAZOL-2-AMINE", "inchikey": "QQDIQAPPLFGWBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3N2O/c12-11(13,14)9-3-1-8(2-4-9)7-16-10-15-5-6-17-10/h1-4H,5-7H2,(H,15,16)", "smiles": "FC(F)(F)c1ccc(CNC2=NCCO2)cc1"}, {"compound_id": 3254084, "pref_name": "4,4'-DINITRO-2-BIPHENYLAMINE", "inchikey": "FRZPYFUNNLIMEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O4/c13-12-7-10(15(18)19)5-6-11(12)8-1-3-9(4-2-8)14(16)17/h1-7H,13H2", "smiles": "Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3253232, "pref_name": "O,O-DIISODECYL HYDROGEN DITHIOPHOSPHATE", "inchikey": "KURZBXWWTUWWGB-UHFFFAOYSA-N", "inchi": "InChI=1/C20H43O2PS2/c1-19(2)15-11-7-5-9-13-17-21-23(24,25)22-18-14-10-6-8-12-16-20(3)4/h19-20H,5-18H2,1-4H3,(H,24,25)", "smiles": "S=P(S)(OCCCCCCCC(C)C)OCCCCCCCC(C)C"}, {"compound_id": 3231223, "pref_name": "ETHYL (2E)-2-(ETHOXYMETHYLIDENE)-4,4-DIFLUORO-3-OXOBUTANOATE", "inchikey": "KDVPGBVZKTVEIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12F2O4/c1-3-14-5-6(7(12)8(10)11)9(13)15-4-2/h5,8H,3-4H2,1-2H3", "smiles": "CCOC=C(C(=O)OCC)C(=O)C(F)F"}, {"compound_id": 3224468, "pref_name": "2-(N-((PERFLUOROOCTYL)METHYLSULFONYL)-N-METHYLAMINO)ETHYL ACRYLATE", "inchikey": "PIINPBJRTIJQBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12F17NO4S/c1-3-7(34)37-5-4-33(2)38(35,36)6-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h3H,1,4-6H2,2H3", "smiles": "C(N([S](=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C=C"}, {"compound_id": 3210660, "pref_name": "2,3-DIMERCAPTOBUTANEDIOIC ACID", "inchikey": "ACTRVOBWPAIOHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)", "smiles": "OC(=O)C(S)C(S)C(O)=O"}, {"compound_id": 3205628, "pref_name": "KHELLIN", "inchikey": "HSMPDPBYAYSOBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3", "smiles": "COc1c2ccoc2c(OC)c2oc(C)cc(=O)c12"}, {"compound_id": 3262347, "pref_name": "BENZENAMINE, 4,4',4''-METHYLIDYNETRIS[N,N-DIETHYL-3-METHYL-", "inchikey": "OKJSFKIUVDXFMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H49N3/c1-10-35(11-2)28-16-19-31(25(7)22-28)34(32-20-17-29(23-26(32)8)36(12-3)13-4)33-21-18-30(24-27(33)9)37(14-5)15-6/h16-24,34H,10-15H2,1-9H3", "smiles": "CCN(CC)c1cc(C)c(cc1)C(c1c(C)cc(cc1)N(CC)CC)c1c(C)cc(cc1)N(CC)CC"}, {"compound_id": 3443795, "pref_name": "3-(1H-BENZO[D][1,2,3]TRIAZOL-1-YL)-1-OXO-1-PHENYLPROPAN-2-YL ISONICOTINATE", "inchikey": "CLTMHRLGSQWDQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16N4O3/c26-20(15-6-2-1-3-7-15)19(28-21(27)16-10-12-22-13-11-16)14-25-18-9-5-4-8-17(18)23-24-25/h1-13,19H,14H2", "smiles": "O=C(OC(Cn1nnc2ccccc12)C(=O)c3ccccc3)c4ccncc4"}, {"compound_id": 3255544, "pref_name": "2,6-DIBROMO-4-[1-(3,5-DIBROMO-4-HYDROXYPHENYL)-1-METHYLETHYL]PHENYL METHACRYLATE", "inchikey": "JBGLUFHZMYDKGF-UHFFFAOYSA-N", "inchi": "InChI=1/C19H16Br4O3/c1-9(2)18(25)26-17-14(22)7-11(8-15(17)23)19(3,4)10-5-12(20)16(24)13(21)6-10/h5-8,24H,1H2,2-4H3", "smiles": "O=C(OC1=C(Br)C=C(C=C1Br)C(C2=CC(Br)=C(O)C(Br)=C2)(C)C)C(=C)C"}, {"compound_id": 3197564, "pref_name": "3,5-DINITRO-4-PROPYLBENZOIC ACID", "inchikey": "IJLVRZKLSKJPBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N2O6/c1-2-3-7-8(11(15)16)4-6(10(13)14)5-9(7)12(17)18/h4-5H,2-3H2,1H3,(H,13,14)", "smiles": "CCCc1c(cc(cc1N(=O)=O)C(=O)O)N(=O)=O"}, {"compound_id": 3427450, "pref_name": "ETHYL 3-(4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-4-OXO-4-PHENYLBUTANOATE ", "inchikey": "HPXVKCMIUUXJFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H33N7O4/c1-3-5-15-28-35-39(27(20-29(40)43-4-2)30(41)24-11-7-6-8-12-24)32(42)38(28)21-22-16-18-23(19-17-22)25-13-9-10-14-26(25)31-33-36-37-34-31/h6-14,16-19,27H,3-5,15,20-21H2,1-2H3,(H,33,34,36,37)", "smiles": "CCCCC1=NN(C(CC(=O)OCC)C(=O)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5"}, {"compound_id": 3239172, "pref_name": "10-ETHYL 7-METHYL 1,4-DIOXA-7-AZASPIRO[4.5]DECANE-7,10-DICARBOXYLATE", "inchikey": "JCSIMGKOBJIXLB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H19NO6/c1-3-17-10(14)9-4-5-13(11(15)16-2)8-12(9)18-6-7-19-12/h9H,3-8H2,1-2H3", "smiles": "O=C(OC)N1CCC(C(=O)OCC)C2(OCCO2)C1"}, {"compound_id": 3234214, "pref_name": "TETRASODIUM HYDROGEN BIS[5-[(4-CHLORO-6-METHOXY-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATO(4-)]COBALTATE(5-)", "inchikey": "PKXDKGFTSJAWST-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14ClN7O11S2/c1-39-20-24-18(21)23-19(25-20)22-12-7-10(40(33,34)35)4-8-5-14(41(36,37)38)16(17(30)15(8)12)27-26-11-6-9(28(31)32)2-3-13(11)29/h2-7,29-30H,1H3,(H,33,34,35)(H,36,37,38)(H,22,23,24,25)", "smiles": "[Na+].[Na+].[Na+].[Na+].[Co+3].[H+].COc1nc(Cl)nc(Nc2cc(cc3cc(c(N=Nc4cc(ccc4[O-])[N+]([O-])=O)c([O-])c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n1.COc5nc(Cl)nc(Nc6cc(cc7cc(c(N=Nc8cc(ccc8[O-])[N+]([O-])=O)c([O-])c67)[S]([O-])(=O)=O)[S]([O-])(=O)=O)n5"}, {"compound_id": 3433999, "pref_name": "1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(3-BROMO-BENZYLIDENE)-HYDRAZIDE", "inchikey": "MSVZUZFBDJZBDG-UFFVCSGVSA-N", "inchi": "InChI=1S/C19H17BrN4O2/c1-3-24-11-16(17(25)15-8-7-12(2)22-18(15)24)19(26)23-21-10-13-5-4-6-14(20)9-13/h4-11H,3H2,1-2H3,(H,23,26)/b21-10+", "smiles": "CCN1C=C(C(=O)N\\N=C\\c2cccc(Br)c2)C(=O)c3ccc(C)nc13"}, {"compound_id": 3441241, "pref_name": "3-(HYDROXY(M-TOLYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE ", "inchikey": "SZHKKCIHVWOCOH-YPKPFQOOSA-N", "inchi": "InChI=1S/C15H17NO3/c1-9(2)16-8-12(17)13(15(16)19)14(18)11-6-4-5-10(3)7-11/h4-7,9,18H,8H2,1-3H3/b14-13-", "smiles": "CC(C)N1CC(=O)\\C(=C(\\O)/c2cccc(C)c2)\\C1=O"}, {"compound_id": 3226275, "pref_name": "3-PYRIDINECARBONITRILE, 2,6-BIS[(2-HYDROXYETHYL)AMINO]-4-METHYL-", "inchikey": "KJDUOAYSUMEGDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N4O2/c1-8-6-10(13-2-4-16)15-11(9(8)7-12)14-3-5-17/h6,16-17H,2-5H2,1H3,(H2,13,14,15)", "smiles": "Cc1c(C#N)c(NCCO)nc(NCCO)c1"}, {"compound_id": 3435624, "pref_name": "3-({[BIS-(2-ETHOXY-ETHOXY)-PHOSPHORYL]-PHENYL-METHYL}-AMINO)-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID 2-ETHOXY-ETHYL ESTER", "inchikey": "SMAIBGKHRSLOJE-XTQSDGFTSA-N", "inchi": "InChI=1S/C24H37N2O8PS/c1-5-29-13-16-32-24(27)21(19-25)23(36-4)26-22(20-11-9-8-10-12-20)35(28,33-17-14-30-6-2)34-18-15-31-7-3/h8-12,22,26H,5-7,13-18H2,1-4H3/b23-21+", "smiles": "CCOCCOC(=O)\\C(=C(/NC(c1ccccc1)P(=O)(OCCOCC)OCCOCC)\\SC)\\C#N"}, {"compound_id": 3195197, "pref_name": "3-METHOXYANDROSTA-3,5-DIEN-17-ONE", "inchikey": "WSIQEGIPGPEMTC-TXTPUJOMSA-N", "inchi": "InChI=1S/C20H28O2/c1-19-10-8-14(22-3)12-13(19)4-5-15-16-6-7-18(21)20(16,2)11-9-17(15)19/h4,12,15-17H,5-11H2,1-3H3/t15-,16-,17-,19-,20-/m0/s1", "smiles": "COC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1"}, {"compound_id": 3254112, "pref_name": "BENZENEETHANOL, AR-NITRO-, ACETATE (ESTER)", "inchikey": "JTDNAYJQWWTNDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO4/c1-8(12)15-7-6-9-4-2-3-5-10(9)11(13)14/h2-5H,6-7H2,1H3", "smiles": "CC(=O)OCCc1c(cccc1)[N+](=O)[O-]"}, {"compound_id": 3234726, "pref_name": "2-BROMO-1,1-DIFLUOROETHANE", "inchikey": "JVYROUWXXSWCMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3BrF2/c3-1-2(4)5/h2H,1H2", "smiles": "FC(F)CBr"}, {"compound_id": 3213267, "pref_name": "N-(2-(1-CYCLOHEXEN-1-YL)ETHYL)-4-METHOXYBENZAMIDE", "inchikey": "ZGTNFZJYRNJFIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO2/c1-19-15-9-7-14(8-10-15)16(18)17-12-11-13-5-3-2-4-6-13/h5,7-10H,2-4,6,11-12H2,1H3,(H,17,18)", "smiles": "COc1ccc(cc1)C(=O)NCCC1=CCCCC1"}, {"compound_id": 3193454, "pref_name": "4-[2-(DIPROPYLAMINO)ETHYL]-7-HYDROXY-1,3-DIHYDRO-2H-INDOL-2-ONE", "inchikey": "PVIICBUWKXYFAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O2/c1-3-8-18(9-4-2)10-7-12-5-6-14(19)16-13(12)11-15(20)17-16/h5-6,19H,3-4,7-11H2,1-2H3,(H,17,20)", "smiles": "CCCN(CCC)CCc1ccc(c2c1CC(=N2)O)O"}, {"compound_id": 3447165, "pref_name": "4-CHLORO-N-(4-CHLOROBENZYL)-N-CYCLOHEXYLPENT-2-ENAMIDE ", "inchikey": "VPZAPPTYBLNNGC-KPKJPENVSA-N", "inchi": "InChI=1S/C18H23Cl2NO/c1-14(19)7-12-18(22)21(17-5-3-2-4-6-17)13-15-8-10-16(20)11-9-15/h7-12,14,17H,2-6,13H2,1H3/b12-7+", "smiles": "CC(Cl)\\C=C\\C(=O)N(Cc1ccc(Cl)cc1)C2CCCCC2"}, {"compound_id": 3234184, "pref_name": "GLYCINE, N-(1,3-DIOXOBUTYL)-", "inchikey": "YFMZKFTUZNTQHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO4/c1-4(8)2-5(9)7-3-6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)", "smiles": "CC(=O)CC(=O)NCC(=O)O"}, {"compound_id": 3196457, "pref_name": "7,7-BIS[4-(DIETHYLAMINO)-2-ETHOXYPHENYL]FURO[3,4-B]PYRIDIN-5-(7H)-ONE", "inchikey": "SKVLHBJJOXTLKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H39N3O4/c1-7-33(8-2)22-15-17-25(27(20-22)36-11-5)31(29-24(30(35)38-31)14-13-19-32-29)26-18-16-23(34(9-3)10-4)21-28(26)37-12-6/h13-21H,7-12H2,1-6H3", "smiles": "CCOC1=C(C=CC(=C1)N(CC)CC)C1(OC(=O)C2=C1N=CC=C2)C1=C(OCC)C=C(C=C1)N(CC)CC"}, {"compound_id": 3193724, "pref_name": "AUSTIN", "inchikey": "DEMDOYQPCDXCEB-WLEVADLXSA-N", "inchi": "InChI=1S/C27H32O9/c1-13-18-19(34-16(4)28)24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3/t15-,19+,23+,24+,25+,26+,27-/m0/s1", "smiles": "C[C@H]1[C@@]2(C(=O)O[C@]3([C@@H](C4=C([C@]5(CC[C@]4([C@@]2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)OC(=O)C)C)O"}, {"compound_id": 3242421, "pref_name": "ETHANEDIAMIDE, N,N'-BIS[5-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL]-", "inchikey": "NIBQRIIYVCTBDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H26N4O8/c49-37-27-17-9-21-31(35(27)39(51)25-15-7-19-29(33(25)37)45-41(53)23-11-3-1-4-12-23)47-43(55)44(56)48-32-22-10-18-28-36(32)40(52)26-16-8-20-30(34(26)38(28)50)46-42(54)24-13-5-2-6-14-24/h1-22H,(H,45,53)(H,46,54)(H,47,55)(H,48,56)", "smiles": "O=C(Nc1c2C(=O)c3c(c(NC(=O)c4ccccc4)ccc3)C(=O)c2ccc1)C(=O)Nc1c2C(=O)c3c(c(NC(=O)c4ccccc4)ccc3)C(=O)c2ccc1"}, {"compound_id": 3246527, "pref_name": "1,3-DI-O-TOLYLGUANIDINIUM DIPYROCATECHOL BORATE", "inchikey": "ARLPJERNRLOURB-UHFFFAOYSA-K", "inchi": "InChI=1S/C15H17N3.2C6H6O2.B/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;2*7-5-3-1-2-4-6(5)8;/h3-10H,1-2H3,(H3,16,17,18);2*1-4,7-8H;/q;;;+3/p-3", "smiles": "[H+].[B+3].[O-]C1=CC=CC=C1[O-].[O-]C1=CC=CC=C1[O-].CC1=CC=CC=C1NC(=N)NC1=C(C)C=CC=C1"}, {"compound_id": 3242057, "pref_name": "THIOCYANIC ACID, SODIUM SALT (1:1)", "inchikey": "VGTPCRGMBIAPIM-UHFFFAOYSA-M", "inchi": "InChI=1S/CHNS.Na/c2-1-3;/h3H;/q;+1/p-1", "smiles": "[Na+].[S-]C#N"}, {"compound_id": 3432348, "pref_name": "1-(4,5-DIHYDRO-3-(NAPHTH-1-YL)-5-(3-NITROPHENYL)-1HPYRAZOL-1-YL)ETHANONE ", "inchikey": "QBJXOSCKKQTWCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17N3O3/c1-14(25)23-21(16-8-4-9-17(12-16)24(26)27)13-20(22-23)19-11-5-7-15-6-2-3-10-18(15)19/h2-12,21H,13H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2cccc(c2)[N+](=O)[O-])c3cccc4ccccc34"}, {"compound_id": 3460768, "pref_name": "3-(2-NITROPHENYL)-2-(4-PHENYL-2-(PIPERAZIN-1-YL)THIAZOL-5-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "RPFTYWAGRSSFIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22N6O3S/c34-26-19-10-4-5-11-20(19)29-25(32(26)21-12-6-7-13-22(21)33(35)36)24-23(18-8-2-1-3-9-18)30-27(37-24)31-16-14-28-15-17-31/h1-13,28H,14-17H2", "smiles": "[O-][N+](=O)c1ccccc1N2C(=O)c3ccccc3N=C2c4sc(nc4c5ccccc5)N6CCNCC6"}, {"compound_id": 3246096, "pref_name": "5-ETHYL-2-METHYLPIPERIDINE", "inchikey": "XOFNHZHCGBPVGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17N/c1-3-8-5-4-7(2)9-6-8/h7-9H,3-6H2,1-2H3", "smiles": "N1CC(CC)CCC1C"}, {"compound_id": 3244901, "pref_name": "LICOFELONE", "inchikey": "UAWXGRJVZSAUSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)", "smiles": "CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1"}, {"compound_id": 3439994, "pref_name": "TOLUENE-4-SULFONIC ACID 4-[BIS-(3-NITRO-BENZYL)-AMINO]-PHENYL ESTER", "inchikey": "YQPYMMVBFICTPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H23N3O7S/c1-20-8-14-27(15-9-20)38(35,36)37-26-12-10-23(11-13-26)28(18-21-4-2-6-24(16-21)29(31)32)19-22-5-3-7-25(17-22)30(33)34/h2-17H,18-19H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N(Cc3cccc(c3)[N+](=O)[O-])Cc4cccc(c4)[N+](=O)[O-]"}, {"compound_id": 2322419, "pref_name": "ATOPAXAR", "inchikey": "QWKAUGRRIXBIPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3", "smiles": "CCOc1cc2c(c(F)c1OCC)C(=N)N(CC(=O)c1cc(N3CCOCC3)c(OC)c(C(C)(C)C)c1)C2"}, {"compound_id": 3447986, "pref_name": "N-(5-METHYL-3-(3-(TRIFLUOROMETHYL)PHENYL)THIAZOL-2(3H)-YLIDENE)CYANAMIDE", "inchikey": "KLDRWSATMQTZMP-BOPFTXTBSA-N", "inchi": "InChI=1S/C12H8F3N3S/c1-8-6-18(11(19-8)17-7-16)10-4-2-3-9(5-10)12(13,14)15/h2-6H,1H3/b17-11-", "smiles": "CC1=CN(\\C(=N\\C#N)\\S1)c2cccc(c2)C(F)(F)F"}, {"compound_id": 3244571, "pref_name": "2,3-DIHYDRO-7-NITRO-2-OXO-5-PHENYL-1H-1,4-BENZODIAZEPINE-3-CARBOXYLIC ACID", "inchikey": "JPEUYYKTUFRADV-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11N3O5/c20-15-14(16(21)22)18-13(9-4-2-1-3-5-9)11-8-10(19(23)24)6-7-12(11)17-15/h1-8,14H,(H,17,20)(H,21,22)", "smiles": "O=C(O)C1N=C(C=2C=CC=CC2)C=3C=C(C=CC3NC1=O)[N+](=O)[O-]"}, {"compound_id": 3239801, "pref_name": "C12 ALCOHOL, 5 EO, 2 PO", "inchikey": "TVPHVWRJQURICG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H58O8/c1-4-5-6-7-8-9-10-11-12-13-15-34-25-27(2)36-26-28(3)35-24-23-33-22-21-32-20-19-31-18-17-30-16-14-29/h27-29H,4-26H2,1-3H3", "smiles": "CCCCCCCCCCCCOCC(OCC(OCCOCCOCCOCCOCCO)C)C"}, {"compound_id": 3233205, "pref_name": "ACETIC ACID, (4-FORMYLPHENOXY)-", "inchikey": "OYNIIKHNXNPSAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O4/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-5H,6H2,(H,11,12)", "smiles": "[O-]C(=O)COc1ccc(C=O)cc1"}, {"compound_id": 3261267, "pref_name": "(3AS,7R,10E,11AR)-3A,4,5,6,7,8,9,11A-OCTAHYDRO-7-HYDROPEROXY-10-METHYL-3,6-BIS(METHYLENE)CYCLODECA[B]FURAN-2(3H)-ONE (VERLOTORIN)", "inchikey": "IXRHWRRLTANMPL-CVZWCJCVSA-N", "inchi": "InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1", "smiles": "C/C/1=C[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)OO)C(=C)C(=O)O2"}, {"compound_id": 3227162, "pref_name": "TERNIDAZOLE", "inchikey": "DUOHVNSMLSPTMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3", "smiles": "Cc1ncc(n1CCCO)N(=O)=O"}, {"compound_id": 3218976, "pref_name": "1,1-DIMETHOXYCYCLODODECANE", "inchikey": "XXNCXSHVDVCRKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O2/c1-15-14(16-2)12-10-8-6-4-3-5-7-9-11-13-14/h3-13H2,1-2H3", "smiles": "COC1(CCCCCCCCCCC1)OC"}, {"compound_id": 3257808, "pref_name": "ISOGUANINE", "inchikey": "DRAVOWXCEBXPTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)", "smiles": "Nc1c2[nH]cnc2nc(=O)[nH]1"}, {"compound_id": 3205849, "pref_name": "11-(DANSYLAMINO)UNDECANOIC ACID", "inchikey": "CEPGVMDMVJGHFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)", "smiles": "CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCCCC(=O)O"}, {"compound_id": 3434530, "pref_name": "(E/Z)-2-(BUTYLCARBAMOYL)-5-CHLORO-N'-((THIOPHEN-2-YL)METHYLENE)-BENZOHYDRAZIDE", "inchikey": "ASURNIJTHYPQFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClN3O2S/c1-2-3-8-19-16(22)14-7-6-12(18)10-15(14)17(23)21-20-11-13-5-4-9-24-13/h4-7,9-11H,2-3,8H2,1H3,(H,19,22)(H,21,23)", "smiles": "CCCCNC(=O)c1ccc(Cl)cc1C(=O)N\\N=C\\c2cccs2"}, {"compound_id": 3249256, "pref_name": "POLY-N-(2-HYDROXYETHYL)ACRYLAMIDE", "inchikey": "UUORTJUPDJJXST-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO2/c1-2-5(8)6-3-4-7/h2,7H,1,3-4H2,(H,6,8)", "smiles": "OCCNC(=O)C=C"}, {"compound_id": 2319733, "pref_name": "ROSE BENGAL SODIUM", "inchikey": "UWBXIFCTIZXXLS-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2", "smiles": "O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]"}, {"compound_id": 3438501, "pref_name": "(S)-1-((R)-2-((S)-1-HYDROXY-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-PROPYLAZETIDINE-2-CARBOXAMIDE", "inchikey": "KTUZUQIQUSQGKC-WOPDTQHZSA-N", "inchi": "InChI=1S/C15H27N3O5/c1-3-5-6-10(12(19)14(21)17-23)15(22)18-9-7-11(18)13(20)16-8-4-2/h10-12,19,23H,3-9H2,1-2H3,(H,16,20)(H,17,21)/t10-,11+,12+/m1/s1", "smiles": "CCCC[C@H]([C@H](O)C(=O)NO)C(=O)N1CC[C@H]1C(=O)NCCC"}, {"compound_id": 3459462, "pref_name": "2-(1H-INDOL-3-YL)-1H-BENZIMIDAZOLE", "inchikey": "RCZFLAJLIRTRKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3/c1-2-6-12-10(5-1)11(9-16-12)15-17-13-7-3-4-8-14(13)18-15/h1-9,16H,(H,17,18)", "smiles": "c1ccc2[nH]c(nc2c1)c3c[nH]c4ccccc34"}, {"compound_id": 3240856, "pref_name": "2,4,4,4-TETRACHLOROBUTAN-1-OL", "inchikey": "PHPDBVLDVIRSHU-UHFFFAOYNA-N", "inchi": "InChI=1S/C4H6Cl4O/c5-3(2-9)1-4(6,7)8/h3,9H,1-2H2/t3-/m1/s1", "smiles": "OCC(Cl)CC(Cl)(Cl)Cl"}, {"compound_id": 2124612, "pref_name": "METHACHOLINE CHLORIDE", "inchikey": "JHPHVAVFUYTVCL-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1", "smiles": "CC(=O)OC(C)C[N+](C)(C)C.[Cl-]"}, {"compound_id": 3222531, "pref_name": "TRIBUTYLVINYLSTANNANE", "inchikey": "SHPQVJNNBXMZRW-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27.Sn/c1-4-7-10-13-14(11-8-5-2)12-9-6-3;/h4-12H2,1-3H3;/q;+3/rC14H27Sn/c1-4-7-10-13(11-8-5-2)14(15)12-9-6-3/h4-12H2,1-3H3/q+3", "smiles": "[Sn]C(=C(CCCC)CCCC)CCCC"}, {"compound_id": 3437944, "pref_name": "6-METHYL-3-(4-(TRIFLUOROMETHYL)BENZYL)-2-(4-(TRIFLUOROMETHYL)PHENYL)-4H-CHROMEN-4-ONE", "inchikey": "FPGBWJWSBDUXMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H16F6O2/c1-14-2-11-21-19(12-14)22(32)20(13-15-3-7-17(8-4-15)24(26,27)28)23(33-21)16-5-9-18(10-6-16)25(29,30)31/h2-12H,13H2,1H3", "smiles": "Cc1ccc2OC(=C(Cc3ccc(cc3)C(F)(F)F)C(=O)c2c1)c4ccc(cc4)C(F)(F)F"}, {"compound_id": 3261013, "pref_name": "PERFLUOROISOBUTYL METHYL ETHER", "inchikey": "JZYGTCBELUZFGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3F9O/c6-2(7)15-1-3(8,4(9,10)11)5(12,13)14/h2H,1H2", "smiles": "C(C(C(F)(F)F)(C(F)(F)F)F)OC(F)F"}, {"compound_id": 3240646, "pref_name": "2-AMINOETHYL ACETOACETATE", "inchikey": "NIIUJQKKZSKFSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11NO3/c1-5(8)4-6(9)10-3-2-7/h2-4,7H2,1H3", "smiles": "CC(=O)CC(=O)OCCN"}, {"compound_id": 3236977, "pref_name": "3-METHYL-2-CYCLOHEXEN-1-ONE", "inchikey": "IITQJMYAYSNIMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3", "smiles": "CC1=CC(=O)CCC1"}, {"compound_id": 3206041, "pref_name": "BENZENESULFONYL CHLORIDE, 4-IODO-", "inchikey": "POXFXTSTVWDWIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4ClIO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H", "smiles": "ClS(=O)(=O)c1ccc(I)cc1"}, {"compound_id": 3247376, "pref_name": "METHYL 2-AMINO-3-THENOATE", "inchikey": "DGGJQLCAYQCPDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7NO2S/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,7H2,1H3", "smiles": "COC(=O)c1c(N)scc1"}, {"compound_id": 2318679, "pref_name": "MIKAMYCIN", "inchikey": "YVMBAUWDIGJRNY-BESUKNQGSA-N", "inchi": "InChI=1S/C45H54N8O10.C28H35N3O7/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38;1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56);5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b;7-5+,10-9+,18-13+/t26-,31-,32+,33+,34+,36+,37+;19-,20-,26-/m11/s1", "smiles": "CC1=C\\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\\C=C\\1.CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O"}, {"compound_id": 3247920, "pref_name": "4,5,6,7-TETRABROMO-3-[[2-METHYL-3-[(4,5,6,7-TETRACHLORO-1-OXO-1H-ISOINDOL-3-YL)AMINO]PHENYL]AMINO]-1H-ISOINDOL-1-ONE", "inchikey": "IICSZKNJENDEJR-UHFFFAOYSA-N", "inchi": "InChI=1/C23H8Br4Cl4N4O2/c1-5-6(32-20-8-9(22(36)34-20)13(25)15(27)14(26)12(8)24)3-2-4-7(5)33-21-10-11(23(37)35-21)17(29)19(31)18(30)16(10)28/h2-4H,1H3,(H,32,34,36)(H,33,35,37)", "smiles": "O=C1N=C(NC2=CC=CC(NC3=NC(=O)C=4C(Br)=C(Br)C(Br)=C(Br)C34)=C2C)C=5C(Cl)=C(Cl)C(Cl)=C(Cl)C15"}, {"compound_id": 3241360, "pref_name": "[2A,5A(R*)]-2,6,10,10-TETRAMETHYL1-OXASPIRO[4.5]DECAN-6-YL ACETATE", "inchikey": "LTAWGWRPOGXHBD-DFBGVHRSSA-N", "inchi": "InChI=1S/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3/t11-,14-,15+/m1/s1", "smiles": "C[C@@H]1CC[C@]2(O1)C(C)(C)CCC[C@@]2(C)OC(C)=O"}, {"compound_id": 3248952, "pref_name": "1-HEXANETHIOL", "inchikey": "PMBXCGGQNSVESQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3", "smiles": "CCCCCCS"}, {"compound_id": 3203607, "pref_name": "HEXADECANAMIDE, N-[3-[BIS(2-HYDROXYETHYL)AMINO]PROPYL]-", "inchikey": "ODOPLSJHUSYCFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-23(28)24-17-15-18-25(19-21-26)20-22-27/h26-27H,2-22H2,1H3,(H,24,28)", "smiles": "CCCCCCCCCCCCCCCC(=O)NCCCN(CCO)CCO"}, {"compound_id": 3431551, "pref_name": "4-CHLORO-2-(4-CHLOROPHENYLCARBAMOYL)PHENYL ETHYLCARBAMATE ", "inchikey": "PPNHFQVBAFEEFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14Cl2N2O3/c1-2-19-16(22)23-14-8-5-11(18)9-13(14)15(21)20-12-6-3-10(17)4-7-12/h3-9H,2H2,1H3,(H,19,22)(H,20,21)", "smiles": "CCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3456254, "pref_name": "2-AMINO-4-OXO-4H-CHROMENE-3-CARBOXAMIDE", "inchikey": "LZYFQCWVUUUYEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O3/c11-9(14)7-8(13)5-3-1-2-4-6(5)15-10(7)12/h1-4H,12H2,(H2,11,14)", "smiles": "NC(=O)C1=C(N)Oc2ccccc2C1=O"}, {"compound_id": 3219138, "pref_name": "DROPRENYLAMINE", "inchikey": "HTAFVGKAHGNWQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H33N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h3-4,7-10,13-16,20-21,24-25H,2,5-6,11-12,17-19H2,1H3", "smiles": "[H+].[Cl-].CC(CC1CCCCC1)NCCC(c2ccccc2)c3ccccc3"}, {"compound_id": 3441456, "pref_name": "(S)-ETHYL 2-(3-((2-CHLOROTHIAZOL-5-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)-3-PHENYLPROPANOATE", "inchikey": "YCJPRIDACZTVIP-HNNXBMFYSA-N", "inchi": "InChI=1S/C18H21ClN6O4S/c1-2-29-16(26)15(8-13-6-4-3-5-7-13)24-11-21-18(22-25(27)28)23(12-24)10-14-9-20-17(19)30-14/h3-7,9,15H,2,8,10-12H2,1H3,(H,21,22)/t15-/m0/s1", "smiles": "CCOC(=O)[C@H](Cc1ccccc1)N2CN\\C(=N/[N+](=O)[O-])\\N(Cc3cnc(Cl)s3)C2"}, {"compound_id": 3208355, "pref_name": "BENZYLOXYCARBONYLSERINE", "inchikey": "GNIDSOFZAKMQAO-VIFPVBQESA-N", "inchi": "InChI=1S/C11H13NO5/c13-6-9(10(14)15)12-11(16)17-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/t9-/m1/s1", "smiles": "OCC(NC(=O)OCc1ccccc1)C(=O)O"}, {"compound_id": 2320670, "pref_name": "ABEPRAZAN", "inchikey": "OUNXGNDVWVPCOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17F3N2O3S/c1-23-10-12-11-24(28(25,26)15-5-3-4-13(20)8-15)18(19(12)27-2)16-7-6-14(21)9-17(16)22/h3-9,11,23H,10H2,1-2H3", "smiles": "CNCc1cn(S(=O)(=O)c2cccc(F)c2)c(-c2ccc(F)cc2F)c1OC"}, {"compound_id": 3209580, "pref_name": "2-[(4-METHYLPHENYL)METHYLENE]HEPTAN-1-AL", "inchikey": "VHBOIZSCWFNPBM-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O/c1-3-4-5-6-15(12-16)11-14-9-7-13(2)8-10-14/h7-12H,3-6H2,1-2H3", "smiles": "O=CC(=CC1=CC=C(C=C1)C)CCCCC"}, {"compound_id": 3193646, "pref_name": "8-NITROQUINOLINE-2-CARBOXYLIC ACID", "inchikey": "YKNRUBPOGQLIKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6N2O4/c13-10(14)7-5-4-6-2-1-3-8(12(15)16)9(6)11-7/h1-5H,(H,13,14)", "smiles": "OC(=O)c1nc2c(cccc2cc1)[N+](=O)[O-]"}, {"compound_id": 3228980, "pref_name": "EPICINCHONINE", "inchikey": "KMPWYEUPVWOPIM-YXUGBTPSSA-N", "inchi": "InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19+/m0/s1", "smiles": "C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O"}, {"compound_id": 3208316, "pref_name": "2-NAPHTHALENOL, 1,2,3,4,5,6,7,8-OCTAHYDRO-2,5,5-TRIMETHYL-, (2S)-", "inchikey": "BGWAANSABVGTHL-ZDUSSCGKSA-N", "inchi": "InChI=1/C13H22O/c1-12(2)7-4-5-10-9-13(3,14)8-6-11(10)12/h14H,4-9H2,1-3H3", "smiles": "C[C@]1(O)CCC2=C(CCCC2(C)C)C1"}, {"compound_id": 3436037, "pref_name": "(Z)-2-(5-BROMO-1-(4-CHLOROBENZYL)-2-OXOINDOLIN-3-YLIDENE)-N-P-TOLYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "BEGYDGGMUUCBJJ-MEFGMAGPSA-N", "inchi": "InChI=1S/C23H18BrClN4OS/c1-14-2-9-18(10-3-14)26-23(31)28-27-21-19-12-16(24)6-11-20(19)29(22(21)30)13-15-4-7-17(25)8-5-15/h2-12H,13H2,1H3,(H2,26,28,31)/b27-21-", "smiles": "Cc1ccc(NC(=S)N\\N=C\\2/C(=O)N(Cc3ccc(Cl)cc3)c4ccc(Br)cc24)cc1"}, {"compound_id": 3241053, "pref_name": "PHENYL BENZOATE", "inchikey": "FCJSHPDYVMKCHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H", "smiles": "O=C(Oc1ccccc1)c2ccccc2"}, {"compound_id": 3445069, "pref_name": "DIPHENETHYL 4-(2-(4-CHLOROPHENYL)THIAZOL-4-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "ZIHAHWSQYPEPFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H31ClN2O4S/c1-22-29(33(38)40-19-17-24-9-5-3-6-10-24)31(28-21-42-32(37-28)26-13-15-27(35)16-14-26)30(23(2)36-22)34(39)41-20-18-25-11-7-4-8-12-25/h3-16,21,31,36H,17-20H2,1-2H3", "smiles": "CC1=C(C(C(=C(C)N1)C(=O)OCCc2ccccc2)c3csc(n3)c4ccc(Cl)cc4)C(=O)OCCc5ccccc5"}, {"compound_id": 3250435, "pref_name": "5-AMINO-2-HYDROXY-N-METHYLBENZAMIDE", "inchikey": "TZEPFEDEUUHBDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O2/c1-10-8(12)6-4-5(9)2-3-7(6)11/h2-4,11H,9H2,1H3,(H,10,12)", "smiles": "CN=C(c1cc(ccc1O)N)O"}, {"compound_id": 3447622, "pref_name": "(3AS,6AS)-2-PHENYL-2,3,3A,6A-TETRAHYDROFURO[2,3-B]FURAN", "inchikey": "TWNWMXXKBXNKAW-LWALXPGCSA-N", "inchi": "InChI=1S/C12H12O2/c1-2-4-9(5-3-1)11-8-10-6-7-13-12(10)14-11/h1-7,10-12H,8H2/t10-,11?,12+/m1/s1", "smiles": "C1[C@H]2C=CO[C@H]2OC1c3ccccc3"}, {"compound_id": 3241700, "pref_name": "3-PHENYLPROPYL ISOBUTYRATE", "inchikey": "VBTAKMZSMFMLGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3", "smiles": "CC(C)C(=O)OCCCc1ccccc1"}, {"compound_id": 3224948, "pref_name": "3-DEAZAGUANINE", "inchikey": "RKGAVIWURZKHDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4O/c7-4-1-3-5(6(11)10-4)9-2-8-3/h2H,1H2,(H,8,9)(H2,7,10,11)", "smiles": "NC1=Cc2[nH]cnc2C(=O)N1"}, {"compound_id": 3222949, "pref_name": "1H-AZEPINE, HEXAHYDRO-1-(4-NITROPHENYL)-", "inchikey": "WXAAQKMTSQDMII-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16N2O2/c15-14(16)12-7-5-11(6-8-12)13-9-3-1-2-4-10-13/h5-8H,1-4,9-10H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N1CCCCCC1"}, {"compound_id": 3438002, "pref_name": "5-((2,4-DIMETHOXYPHENYLAMINO)((1-(DIMETHYLSILYLOXY)-4-METHYLPENTAN-2-YL)(4-ISOBUTYL-2-METHYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "ICSSMIHYNYPFIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H52N2O7Si/c1-22(2)16-25-12-13-26(24(5)18-25)20-37(27(17-23(3)4)21-42-45(10)11)32(31-33(38)43-35(6,7)44-34(31)39)36-29-15-14-28(40-8)19-30(29)41-9/h12-15,18-19,22-23,27,36,45H,16-17,20-21H2,1-11H3", "smiles": "COc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)N(Cc3ccc(CC(C)C)cc3C)C(CO[SiH](C)C)CC(C)C)c(OC)c1"}, {"compound_id": 3217474, "pref_name": "6-[[6-[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLOXAN-2-YL]OXY-14-ETHYL-12,13-DIHYDROXY-4-(5-HYDROXY-4-METHOXY-4,6-DIMETHYLOXAN-2-YL)OXY-7-METHOXY-5,7,9,11,13-PENTAMETHYL-2,10-DIOXO-OXACYCLOTETRADEC-3-YL]METHOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID  (CLARITHROMYCIN MET 16 -939)", "inchikey": "KRUIIHLQQKFICM-UHFFFAOYSA-N", "inchi": "InChI=1S/C44H77NO20/c1-14-26-44(9,56)35(51)21(4)28(46)19(2)16-43(8,58-13)37(65-41-29(47)25(45(10)11)15-20(3)60-41)22(5)33(63-27-17-42(7,57-12)36(52)23(6)61-27)24(39(55)62-26)18-59-40-32(50)30(48)31(49)34(64-40)38(53)54/h19-27,29-37,40-41,47-52,56H,14-18H2,1-13H3,(H,53,54)", "smiles": "O(C3OC(C)CC(C3O)N(C)C)C1C(CC(C)C(C(C)C(C(C(CC)OC(C(COC4OC(C(O)=O)C(O)C(O)C4O)C(C1C)OC2OC(C)C(C(C2)(C)OC)O)=O)(C)O)O)=O)(C)OC"}, {"compound_id": 3204122, "pref_name": "AVRIDINE", "inchikey": "WXNRAKRZUCLRBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H90N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(38-35-39-45(40-42-46)41-43-47)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46-47H,3-43H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO"}, {"compound_id": 3442917, "pref_name": "4-CHLORO-N-(THIOPHEN-2-YLMETHYLENE)ANILINE", "inchikey": "SEJGFKXSPGDMJQ-MDWZMJQESA-N", "inchi": "InChI=1S/C11H8ClNS/c12-9-3-5-10(6-4-9)13-8-11-2-1-7-14-11/h1-8H/b13-8+", "smiles": "Clc1ccc(cc1)\\N=C\\c2cccs2"}, {"compound_id": 3444250, "pref_name": "6-(M-TOLYLAMINO)-1,3,5-TRIAZINE-2,4-DIYL BIS(2-METHOXYPHENYLCARBAMODITHIOATE)", "inchikey": "NBDIJEIENFLLQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H24N6O2S4/c1-16-9-8-10-17(15-16)27-22-30-23(37-25(35)28-18-11-4-6-13-20(18)33-2)32-24(31-22)38-26(36)29-19-12-5-7-14-21(19)34-3/h4-15H,1-3H3,(H,28,35)(H,29,36)(H,27,30,31,32)", "smiles": "COc1ccccc1NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc4ccccc4OC)n2"}, {"compound_id": 3431804, "pref_name": "DIBROMOTHYMOQUINONE", "inchikey": "GHHZELQYJPWSMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3", "smiles": "CC(C)C1=C(Br)C(=O)C(=C(Br)C1=O)C"}, {"compound_id": 3239243, "pref_name": "2-CHLORO-N,N,N',N'-TETRAMETHYLPROPANE-1,3-DIAMINE", "inchikey": "SCMRSXYMRBPCRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17ClN2/c1-9(2)5-7(8)6-10(3)4/h7H,5-6H2,1-4H3", "smiles": "CN(C)CC(Cl)CN(C)C"}, {"compound_id": 3236095, "pref_name": "BUDIPINE", "inchikey": "QIHLUZAFSSMXHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3", "smiles": "CC(C)(C)N1CCC(CC1)(c2ccccc2)c3ccccc3"}, {"compound_id": 3240832, "pref_name": "4-(DIMETHYLAMINO)-5-METHYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-ONE", "inchikey": "URECXYGMECJQLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O/c1-13(2)10-8-12-14(11(10)15)9-6-4-3-5-7-9/h3-8,12H,1-2H3", "smiles": "CN(C)c1c[nH]n(c2ccccc2)c1=O"}, {"compound_id": 3434640, "pref_name": "(2Z,8Z)-MATRICARIA ACID METHYL ESTER", "inchikey": "GXPDZHWFJLUFGY-RTAKVZRXSA-N", "inchi": "InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3-,10-9-", "smiles": "COC(=O)\\C=C/C#CC#C\\C=C/C"}, {"compound_id": 3212464, "pref_name": "2,2'-THIOBIS(4-TERT-BUTYL-6-CYCLOPENTYLPHENOL)", "inchikey": "GMMWGCRLFJBLBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H42O2S/c1-29(2,3)21-15-23(19-11-7-8-12-19)27(31)25(17-21)33-26-18-22(30(4,5)6)16-24(28(26)32)20-13-9-10-14-20/h15-20,31-32H,7-14H2,1-6H3", "smiles": "CC(C)(C)c1cc(C2CCCC2)c(O)c(Sc2cc(cc(C3CCCC3)c2O)C(C)(C)C)c1"}, {"compound_id": 2130944, "pref_name": "SQ109", "inchikey": "JFIBVDBTCDTBRH-REZTVBANSA-N", "inchi": "InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+", "smiles": "CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3"}, {"compound_id": 3442292, "pref_name": "3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-N-CYCLOHEXYL-1H-PYRROLE-2-CARBOXAMIDE", "inchikey": "MHVSEGNRAGUMIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17BrClN3O/c19-15-14(10-21)16(11-6-8-12(20)9-7-11)23-17(15)18(24)22-13-4-2-1-3-5-13/h6-9,13,23H,1-5H2,(H,22,24)", "smiles": "Clc1ccc(cc1)c2[nH]c(C(=O)NC3CCCCC3)c(Br)c2C#N"}, {"compound_id": 3206829, "pref_name": "2-AMINO-4-METHYLBENZOTHIAZOLE", "inchikey": "GRIATXVEXOFBGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3,(H2,9,10)", "smiles": "Cc1c2nc(N)sc2ccc1"}, {"compound_id": 3197578, "pref_name": "BUTANAMIDE, N-(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)-2-[2-(4-NITROPHENYL)DIAZENYL]-3-OXO-", "inchikey": "HXXOOSWHCMYQQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N6O5/c1-9(24)15(22-21-10-2-5-12(6-3-10)23(27)28)16(25)18-11-4-7-13-14(8-11)20-17(26)19-13/h2-8,15H,1H3,(H,18,25)(H2,19,20,26)", "smiles": "CC(=O)C(N=Nc1ccc(cc1)[N+]([O-])=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1"}, {"compound_id": 3262025, "pref_name": "4-{[4-(DIMETHYLAMINO)PHENYL]DIAZENYL}BENZENE-1-SULFONIC ACID", "inchikey": "IETWCRRCPURZOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3O3S/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20/h3-10H,1-2H3,(H,18,19,20)/b16-15+", "smiles": "CN(C)c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-]"}, {"compound_id": 3122925, "pref_name": "MK-8876", "inchikey": "GOHCXBUFLQKEIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H24F2N4O5S/c1-35-32(39)29-21-13-20(25(37(2)44(3,40)41)15-28(21)43-31(29)17-7-9-18(33)10-8-17)23-11-12-27-30(36-23)26-14-19-22(34)5-4-6-24(19)38(26)16-42-27/h4-15H,16H2,1-3H3,(H,35,39)", "smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12"}, {"compound_id": 3193190, "pref_name": "3-(3-ACETYL-4-HYDROXYPHENYL)-1,1-DIETHYLUREA", "inchikey": "MDJCAAFMRNPNOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N2O3/c1-4-15(5-2)13(18)14-10-6-7-12(17)11(8-10)9(3)16/h6-8,17H,4-5H2,1-3H3,(H,14,18)", "smiles": "CCN(CC)C(=O)Nc1ccc(O)c(c1)C(C)=O"}, {"compound_id": 3245063, "pref_name": "POTASSIUM TERT-BUTANOLATE", "inchikey": "LPNYRYFBWFDTMA-UHFFFAOYSA-N", "inchi": "InChI=1/C4H9O.K/c1-4(2,3)5;/h1-3H3;/q-1;+1", "smiles": "[K+].[O-]C(C)(C)C"}, {"compound_id": 2123353, "pref_name": "CEFMETAZOLE SODIUM", "inchikey": "BITQGIOJQWZUPL-PBCQUBLHSA-M", "inchi": "InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1", "smiles": "CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+]"}, {"compound_id": 3250466, "pref_name": "(2S,3S,4S,5R)-6-[5,7-DIHYDROXY-2-(2-HYDROXYPHENYL)-4-OXOCHROMEN-3-YL]OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ZMPNWZBVVZGGOK-MBIBTLSJSA-N", "inchi": "InChI=1S/C21H18O12/c22-7-5-10(24)12-11(6-7)31-17(8-3-1-2-4-9(8)23)18(13(12)25)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21?/m0/s1", "smiles": "c1ccc(c(c1)c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3232579, "pref_name": "1-(2-NITROPHENYL)PIPERAZINE", "inchikey": "YJRCDSXLKPERNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O2/c14-13(15)10-4-2-1-3-9(10)12-7-5-11-6-8-12/h1-4,11H,5-8H2", "smiles": "[O-][N+](=O)c1ccccc1N1CC[NH2+]CC1"}, {"compound_id": 3457527, "pref_name": "9-METHYL-2-(3-OXO-3H-BENZO[F]CHROMEN-2-YL)-5HCHROMENO[4,3-B]PYRIDIN-5-ONE", "inchikey": "OWHUVBNGSINPAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H15NO4/c1-14-6-10-23-20(12-14)24-17(25(28)31-23)8-9-21(27-24)19-13-18-16-5-3-2-4-15(16)7-11-22(18)30-26(19)29/h2-13H,1H3", "smiles": "Cc1ccc2OC(=O)c3ccc(nc3c2c1)C4=Cc5c(OC4=O)ccc6ccccc56"}, {"compound_id": 3433835, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 4-METHOXYBENZOATE", "inchikey": "RYADNCMSTZYDBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H13BrClF3N2O3/c1-30-15-8-4-13(5-9-15)20(29)31-11-28-18(12-2-6-14(23)7-3-12)16(10-27)17(22)19(28)21(24,25)26/h2-9H,11H2,1H3", "smiles": "COc1ccc(cc1)C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F"}, {"compound_id": 3447855, "pref_name": "ETHYL 4-(2-(O-TOLYLOXY)HEXYLOXY)BENZOATE", "inchikey": "BPCMKNSIRUNMDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28O4/c1-4-6-10-20(26-21-11-8-7-9-17(21)3)16-25-19-14-12-18(13-15-19)22(23)24-5-2/h7-9,11-15,20H,4-6,10,16H2,1-3H3", "smiles": "CCCCC(COc1ccc(cc1)C(=O)OCC)Oc2ccccc2C"}, {"compound_id": 3213692, "pref_name": "2-(ETHANESULFONYL)-5-METHOXYANILINE (AMISULPRIDE-MET 4 -215)", "inchikey": "USJIZJHMBXUTBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13NO3S/c1-3-14(11,12)9-5-4-7(13-2)6-8(9)10/h4-6H,3,10H2,1-2H3", "smiles": "CCS(=O)(=O)C1=C(N)C=C(OC)C=C1"}, {"compound_id": 3452131, "pref_name": "N-(1-(4-(N-METHYLPHENYLSULFONAMIDO)-3-PHENYLBUTYL)PIPERIDIN-4-YL)-2-PHENOXY-N-PROPYLACETAMIDE", "inchikey": "XERFUSFVPGQKBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H43N3O4S/c1-3-22-36(33(37)27-40-31-15-9-5-10-16-31)30-20-24-35(25-21-30)23-19-29(28-13-7-4-8-14-28)26-34(2)41(38,39)32-17-11-6-12-18-32/h4-18,29-30H,3,19-27H2,1-2H3", "smiles": "CCCN(C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)CC1)C(=O)COc4ccccc4"}, {"compound_id": 3197307, "pref_name": "9,10-ANTHRACENEDIONE, 1-(CYCLOHEXYLAMINO)-", "inchikey": "BWQIGAJDKXZJTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19NO2/c22-19-14-9-4-5-10-15(14)20(23)18-16(19)11-6-12-17(18)21-13-7-2-1-3-8-13/h4-6,9-13,21H,1-3,7-8H2", "smiles": "O=C1c2c(cccc2)C(=O)c2c1cccc2NC1CCCCC1"}, {"compound_id": 3453186, "pref_name": "BROMOPROPYL-3BETA-HYDROXY-URS-12-EN-28-OATE", "inchikey": "SMWSVMOSTRVSAI-ABODYXKQSA-N", "inchi": "InChI=1S/C33H53BrO3/c1-21-11-16-33(28(36)37-20-8-19-34)18-17-31(6)23(27(33)22(21)2)9-10-25-30(5)14-13-26(35)29(3,4)24(30)12-15-32(25,31)7/h9,21-22,24-27,35H,8,10-20H2,1-7H3/t21-,22+,24+,25-,26+,27+,30+,31-,32-,33+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCCCBr"}, {"compound_id": 3442953, "pref_name": "(2S,3S)-N-(3-AMINO-1-((3AS,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(1-(FURAN-2-YL)-3-O-TOLYLUREIDO)-3-METHYLPENTANAMIDE", "inchikey": "WISRUCBKHFSEIT-OKKLAVRJSA-N", "inchi": "InChI=1S/C29H40N4O8/c1-7-16(2)22(33(21-13-10-14-38-21)28(36)32-18-12-9-8-11-17(18)3)26(35)31-19(15-20(30)34)23-24(37-6)25-27(39-23)41-29(4,5)40-25/h8-14,16,19,22-25,27H,7,15H2,1-6H3,(H2,30,34)(H,31,35)(H,32,36)/t16-,19?,22-,23?,24+,25-,27-/m0/s1", "smiles": "CC[C@H](C)[C@H](N(C(=O)Nc1ccccc1C)c2occc2)C(=O)NC(CC(=O)N)C3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OC"}, {"compound_id": 3226505, "pref_name": "ZIRCONIUM, TETRAKIS(2,4-PENTANEDIONATO)-", "inchikey": "DFPGFWYWSAYLCW-UHFFFAOYSA-N", "inchi": "InChI=1S/4C5H7O2.Zr/c4*1-4(6)3-5(2)7;/h4*3H,1-2H3;/q4*-1;+4", "smiles": "[Zr+4].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O"}, {"compound_id": 3215859, "pref_name": "6-AMINOINDAZOLE", "inchikey": "KEJFADGISRFLFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2,(H,9,10)", "smiles": "Nc1cc2c(cn[nH]2)cc1"}, {"compound_id": 3249903, "pref_name": "PENTANOIC ACID, (2E)-2-HEXEN-1-YL ESTER", "inchikey": "WDXAMNXWZLXISB-BQYQJAHWSA-N", "inchi": "InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+", "smiles": "CCCCC(=O)OCC=CCCC"}, {"compound_id": 3428476, "pref_name": "(9-MORPHOLIN-4-YL-NONYL)-CARBAMIC ACID 3-({METHYL-[3-(9-OXO-9H-XANTHEN-3-YLOXY)-PROPYL]-AMINO}-METHYL)-PHENYL ESTER ", "inchikey": "GJGXTGDTRQMKRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H49N3O6/c1-40(20-12-24-45-31-17-18-34-36(28-31)47-35-16-8-7-15-33(35)37(34)42)29-30-13-11-14-32(27-30)46-38(43)39-19-9-5-3-2-4-6-10-21-41-22-25-44-26-23-41/h7-8,11,13-18,27-28H,2-6,9-10,12,19-26,29H2,1H3,(H,39,43)", "smiles": "CN(CCCOc1ccc2C(=O)c3ccccc3Oc2c1)Cc4cccc(OC(=O)NCCCCCCCCCN5CCOCC5)c4"}, {"compound_id": 3260530, "pref_name": "DIISOPROPYL MALONATE", "inchikey": "QRVSDVDFJFKYKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-6(2)12-8(10)5-9(11)13-7(3)4/h6-7H,5H2,1-4H3", "smiles": "CC(C)OC(=O)CC(=O)OC(C)C"}, {"compound_id": 3432425, "pref_name": "DEHYDROCONIFERYL ALCOHOL", "inchikey": "KUSXBOZNRPQEON-GWKPYITFSA-N", "inchi": "InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1", "smiles": "COc1cc(ccc1O)[C@@H]2Oc3c(OC)cc(\\C=C\\CO)cc3[C@H]2CO"}, {"compound_id": 3202712, "pref_name": "3,4-DIHYDROXY-5-(3-METHYLBUTYL)-2-(3-METHYL-1-OXOBUTYL)-4-(4-METHYL-1-OXOPENTYL)CYCLOPENT-2-EN-1-ONE", "inchikey": "PHWOZANNVMKPSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,18,26H,7-11H2,1-6H3", "smiles": "CC(C)CCC1C(=O)C(=C(O)C1(O)C(=O)CCC(C)C)C(=O)CC(C)C"}, {"compound_id": 3459355, "pref_name": "17-[2-(PIPERIDIN-1-YL)ETHYL]-17-AZAPENTACYCLO[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]NONADECA-2,4,6,9(14),10,12-HEXAENE-16,18-DIONE", "inchikey": "SYTOQWJOLCMWER-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26N2O2/c28-24-22-20-16-8-2-3-9-17(16)21(19-11-5-4-10-18(19)20)23(22)25(29)27(24)15-14-26-12-6-1-7-13-26/h2-5,8-11,20-23H,1,6-7,12-15H2", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1CCN6CCCCC6"}, {"compound_id": 3442489, "pref_name": "N-(4-ETHYLPHENYL)-2-(2-(2-METHOXY-4-NITROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)ACETAMIDE", "inchikey": "VPUYEYHWFANTLD-XTQSDGFTSA-N", "inchi": "InChI=1S/C21H22N4O4S/c1-4-14-5-7-15(8-6-14)22-20(26)12-17-13-30-21(24(17)2)23-18-10-9-16(25(27)28)11-19(18)29-3/h5-11,13H,4,12H2,1-3H3,(H,22,26)/b23-21+", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N\\c3ccc(cc3OC)[N+](=O)[O-])\\N2C)cc1"}, {"compound_id": 3228579, "pref_name": "(PERFLUOROOCTYL)PROPYL ACETATE", "inchikey": "SMQMUBNEBGDJAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F17O2/c1-5(31)32-4-2-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-4H2,1H3", "smiles": "CC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3456344, "pref_name": "1-(2-(6-ETHOXYBENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-PHENYL-1H-PYRROL-2(5H)-ONE", "inchikey": "KQEZAOZUAKWIFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N2O2S/c1-5-27-17-11-12-18-19(13-17)28-22(24-18)23(3,4)25-14-15(2)20(21(25)26)16-9-7-6-8-10-16/h6-13H,5,14H2,1-4H3", "smiles": "CCOc1ccc2nc(sc2c1)C(C)(C)N3CC(=C(C3=O)c4ccccc4)C"}, {"compound_id": 3212034, "pref_name": "2-AMINO-5-CHLOROTHIAZOLE HYDROCHLORIDE", "inchikey": "GTMGFQYVLSQTKP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3ClN2S.ClH/c4-2-1-6-3(5)7-2;/h1H,(H2,5,6);1H", "smiles": "Cl.Nc1ncc(Cl)s1"}, {"compound_id": 3455433, "pref_name": "N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)-N-PHENYLACETAMIDE", "inchikey": "MRPGMRBTBMIDQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13F3N2O3/c1-9-12(14(15,16)17)18-22-13(9)21-8-11(20)19(2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2ccccc2"}, {"compound_id": 3453063, "pref_name": "1-(4-ACETYLPHENYL)-4-(2-FLUOROBENZYLIDENE)-2-METHYL-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "MLWUUWIYVZXHKU-WOJGMQOQSA-N", "inchi": "InChI=1S/C19H15FN2O2/c1-12(23)14-7-9-16(10-8-14)22-13(2)21-18(19(22)24)11-15-5-3-4-6-17(15)20/h3-11H,1-2H3/b18-11+", "smiles": "CC(=O)c1ccc(cc1)N2C(=N\\C(=C\\c3ccccc3F)\\C2=O)C"}, {"compound_id": 2123267, "pref_name": "CABOZANTINIB S-MALATE", "inchikey": "HFCFMRYTXDINDK-WNQIDUERSA-N", "inchi": "InChI=1S/C28H24FN3O5.C4H6O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18;5-2(4(8)9)1-3(6)7/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.O=C(O)C[C@H](O)C(=O)O"}, {"compound_id": 3210127, "pref_name": "EFEGATRAN", "inchikey": "KAGLWQUWUNBAOO-KSZLIROESA-N", "inchi": "InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1", "smiles": "CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C=O.O[S](O)(=O)=O"}, {"compound_id": 3439673, "pref_name": "(Z)-5-((3-(4-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "WTDXZCNEJVVFAH-BOPFTXTBSA-N", "inchi": "InChI=1S/C20H15N3O3S/c1-26-16-9-7-13(8-10-16)18-14(11-17-19(24)21-20(25)27-17)12-23(22-18)15-5-3-2-4-6-15/h2-12H,1H3,(H,21,24,25)/b17-11-", "smiles": "COc1ccc(cc1)c2nn(cc2\\C=C\\3/SC(=O)NC3=O)c4ccccc4"}, {"compound_id": 2125599, "pref_name": "VILAZODONE HYDROCHLORIDE", "inchikey": "RPZBRGFNBNQSOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27N5O2.ClH/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32;/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32);1H", "smiles": "Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1"}, {"compound_id": 3447405, "pref_name": "(E/Z)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(ISOXAZOL-3-YL)METHANONE O-METHYL OXIME", "inchikey": "UBLPAOGIIRWCOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N2O3/c1-14-8-9-15(2)19(12-14)24-13-16-6-4-5-7-17(16)20(22-23-3)18-10-11-25-21-18/h4-12H,13H2,1-3H3", "smiles": "CO\\N=C(/c1ccon1)\\c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3428039, "pref_name": "PYRIDIN-3-YLMETHYL 4-(2-AMINO-4-METHYLPHENYLCARBAMOYL)BENZYLCARBAMATE ", "inchikey": "JHOVRTAZZGKHFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O3/c1-15-4-9-20(19(23)11-15)26-21(27)18-7-5-16(6-8-18)13-25-22(28)29-14-17-3-2-10-24-12-17/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)", "smiles": "Cc1ccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c(N)c1"}, {"compound_id": 3220655, "pref_name": "1-(3-HYDROXYPROPYL)-2-METHYLQUINOLINIUM IODIDE", "inchikey": "DJZYJYIQOORGLQ-UHFFFAOYSA-M", "inchi": "InChI=1/C13H16NO.HI/c1-11-7-8-12-5-2-3-6-13(12)14(11)9-4-10-15;/h2-3,5-8,15H,4,9-10H2,1H3;1H/q+1;/p-1", "smiles": "[I-].OCCC[N+]=1C=2C=CC=CC2C=CC1C"}, {"compound_id": 3433191, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(4-FLUOROPHENOXY)ACETATE", "inchikey": "LEKRSQVQTTVQNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16FO6P/c1-9(20(15,16-2)17-3)19-12(14)8-18-11-6-4-10(13)5-7-11/h4-7,9H,8H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1ccc(F)cc1"}, {"compound_id": 3223046, "pref_name": "BRETAZENIL", "inchikey": "LWUDDYHYYNNIQI-ZDUSSCGKSA-N", "inchi": "InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1", "smiles": "CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[C@H]4c12"}, {"compound_id": 2127349, "pref_name": "METHYLPREDNISOLONE HEMISUCCINATE", "inchikey": "IMBXEJJVJRTNOW-XYMSELFBSA-N", "inchi": "InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1", "smiles": "C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12"}, {"compound_id": 3255667, "pref_name": "DROCINONIDE", "inchikey": "GZBONOYGBJSTHF-QLRNAMTQSA-N", "inchi": "InChI=1/C24H35FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h13,15-17,19,26,28H,5-12H2,1-4H3", "smiles": "O=C1CCC2(C)C(C1)CCC3C4CC5OC(OC5(C(=O)CO)C4(C)CC(O)C32F)(C)C"}, {"compound_id": 2123833, "pref_name": "ENTECAVIR", "inchikey": "QDGZDCVAUDNJFG-FXQIFTODSA-N", "inchi": "InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1", "smiles": "C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21"}, {"compound_id": 3448325, "pref_name": "6-BROMO-7-HEPTYL-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE", "inchikey": "RHNMCVSYBKAZRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19BrN2O2/c1-2-3-4-5-6-9-12-14(19)15-16(18(23)17(12)22)21-11-8-7-10-13(21)20-15/h7-8,10-11H,2-6,9H2,1H3", "smiles": "CCCCCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O"}, {"compound_id": 3427205, "pref_name": "2-METHYL-(E)-2-BUTENAL", "inchikey": "ACWQBUSCFPJUPN-HWKANZROSA-N", "inchi": "InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+", "smiles": "C\\C=C(/C)\\C=O"}, {"compound_id": 3195741, "pref_name": "5-PHENYL-1-PENTYNE", "inchikey": "KOSORCNALVBYBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,3,5,8H2", "smiles": "C#CCCCc1ccccc1"}, {"compound_id": 3460254, "pref_name": "5-(2-(4-(2-CHLOROPHENYL)PIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE", "inchikey": "OOFZTDDZWQTLSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN4O2/c20-15-3-1-2-4-18(15)24-9-7-23(8-10-24)11-12-26-14-5-6-16-17(13-14)22-19(25)21-16/h1-6,13H,7-12H2,(H2,21,22,25)", "smiles": "Clc1ccccc1N2CCN(CCOc3ccc4NC(=O)Nc4c3)CC2"}, {"compound_id": 3445387, "pref_name": "4-(4-HYDROXY-3-METHOXYPHENYL)-N-(4-METHOXYPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "LQLCKYJZZWGCGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21N3O5/c1-11-17(19(25)22-13-5-7-14(27-2)8-6-13)18(23-20(26)21-11)12-4-9-15(24)16(10-12)28-3/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,26)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c3ccc(O)c(OC)c3)cc1"}, {"compound_id": 3217893, "pref_name": "2-[[(2-HYDROXYETHYL)METHYLAMINO]METHYL]-1,2-BENZISOTHIAZOL-3(2H)-ONE", "inchikey": "ZFGLHALAVZEHQD-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14N2O2S/c1-12(6-7-14)8-13-11(15)9-4-2-3-5-10(9)16-13/h2-5,14H,6-8H2,1H3", "smiles": "O=C1C=2C=CC=CC2SN1CN(C)CCO"}, {"compound_id": 3430910, "pref_name": "3-(DECYLSULFONYL)-1,1,1-TRIFLUOROPROPANE-2,2-DIOL", "inchikey": "DLJATNJKOYEGGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H25F3O4S/c1-2-3-4-5-6-7-8-9-10-21(19,20)11-12(17,18)13(14,15)16/h17-18H,2-11H2,1H3", "smiles": "CCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F"}, {"compound_id": 2125794, "pref_name": "ANAGRELIDE", "inchikey": "OTBXOEAOVRKTNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)", "smiles": "O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1"}, {"compound_id": 3435692, "pref_name": "2-ACETAMIDO-N-METHYLACRYLAMIDE", "inchikey": "ZHSJYBHCBFLWPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2O2/c1-4(6(10)7-3)8-5(2)9/h1H2,2-3H3,(H,7,10)(H,8,9)", "smiles": "CNC(=O)C(=C)NC(=O)C"}, {"compound_id": 3439134, "pref_name": "2-AMINO-4-(COUMARIN-3YL)-6-(3-METHOXYPHENYL)PYRIMIDINE", "inchikey": "GCADKDSIQKDOQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O3/c1-25-14-7-4-6-12(9-14)16-11-17(23-20(21)22-16)15-10-13-5-2-3-8-18(13)26-19(15)24/h2-11H,1H3,(H2,21,22,23)", "smiles": "COc1cccc(c1)c2cc(nc(N)n2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3256386, "pref_name": "TRIS(1-NAPHTHYL)ANTIMONY", "inchikey": "FXMLATQFGNVJFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/3C10H7.Sb/c3*1-2-6-10-8-4-3-7-9(10)5-1;/h3*1-7H;", "smiles": "C1=CC2=CC=CC([Sb](C3=CC=CC4=CC=CC=C34)C3=C4C=CC=CC4=CC=C3)=C2C=C1"}, {"compound_id": 3208851, "pref_name": "1,4-BENZENEDIAMINE, 2,5-DICHLORO-", "inchikey": "QAYVHDDEMLNVMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl2N2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H,9-10H2", "smiles": "Nc1cc(Cl)c(N)cc1Cl"}, {"compound_id": 3438796, "pref_name": "(2S,3S)-2-FLUORO-N-HYDROXY-3-((S)-2-(MORPHOLINE-4-CARBONYL)PYRROLIDINE-1-CARBONYL)HEPTANAMIDE", "inchikey": "JVPNDTASPHAJLQ-RDBSUJKOSA-N", "inchi": "InChI=1S/C17H28FN3O5/c1-2-3-5-12(14(18)15(22)19-25)16(23)21-7-4-6-13(21)17(24)20-8-10-26-11-9-20/h12-14,25H,2-11H2,1H3,(H,19,22)/t12-,13+,14+/m1/s1", "smiles": "CCCC[C@H]([C@H](F)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)N2CCOCC2"}, {"compound_id": 3214057, "pref_name": "C.I. ACID RED 138, DISODIUM SALT", "inchikey": "CZWHGIACASUWJC-UHFFFAOYSA-L", "inchi": "InChI=1S/C30H39N3O8S2/c1-3-4-5-6-7-8-9-10-11-12-13-22-14-16-24(17-15-22)32-33-29-27(43(39,40)41)19-23-18-25(42(36,37)38)20-26(31-21(2)34)28(23)30(29)35/h14-20,32H,3-13H2,1-2H3,(H,31,34)(H,36,37,38)(H,39,40,41)/b33-29-", "smiles": "[Na+].[Na+].CCCCCCCCCCCCc1ccc(N/N=C/2C(=O)c3c(cc(cc3NC(=O)C)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])cc1"}, {"compound_id": 3436169, "pref_name": "N-((2-(2-CHLOROPHENYL)-4-OXO-4H-CHROMEN-6-YL)METHYL)-N,N-DIETHYLETHANAMINIUM", "inchikey": "GDNZVRYNTZJNGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClNO2/c1-4-24(5-2,6-3)15-16-11-12-21-18(13-16)20(25)14-22(26-21)17-9-7-8-10-19(17)23/h7-14H,4-6,15H2,1-3H3/q+1", "smiles": "CC[N+](CC)(CC)Cc1ccc2OC(=CC(=O)c2c1)c3ccccc3Cl"}, {"compound_id": 3244803, "pref_name": "44-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXATETRATETRACONTYL TETRADECANOATE", "inchikey": "RYVBFQLTVIPUJZ-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCC"}, {"compound_id": 2124445, "pref_name": "LEFAMULIN ACETATE", "inchikey": "WSMXIQXWHPSVDE-ZPJPNJFZSA-N", "inchi": "InChI=1S/C28H45NO5S.C2H4O2/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28;1-2(3)4/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3;1H3,(H,3,4)/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+;/m1./s1", "smiles": "C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.CC(=O)O"}, {"compound_id": 3234561, "pref_name": "1-OCTANOL", "inchikey": "KBPLFHHGFOOTCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3", "smiles": "CCCCCCCCO"}, {"compound_id": 3455451, "pref_name": "N-(2-FLUOROPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "QLQXSMNMPRWPGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12F4N2O3/c1-8-12(14(16,17)18)19-23-13(8)22-7-11(21)20(2)10-6-4-3-5-9(10)15/h3-6H,7H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2ccccc2F"}, {"compound_id": 3261148, "pref_name": "IOMORINIC ACID", "inchikey": "OUMSIYHSIIRHKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20I3N3O4/c1-9(17(25)26)8-21-16(24)13-11(18)7-12(19)15(14(13)20)22-10(2)23-3-5-27-6-4-23/h7,9H,3-6,8H2,1-2H3,(H,21,24)(H,25,26)", "smiles": "CC(CNC(=O)c1c(I)cc(I)c(N=C(C)N2CCOCC2)c1I)C(O)=O"}, {"compound_id": 3440836, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-[3-CHLORO-5-(4-METHYLSULFANYLPHENYL)THIOPHEN-2-YL}-1-METHYL-1H-[1,2,4]TRIAZOLE", "inchikey": "YNCKJCUNNNENKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14Cl2FN3S2/c1-26-20(24-19(25-26)17-13(21)4-3-5-15(17)23)18-14(22)10-16(28-18)11-6-8-12(27-2)9-7-11/h3-10H,1-2H3", "smiles": "CSc1ccc(cc1)c2cc(Cl)c(s2)c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3452125, "pref_name": "4-{4-[1-ACETYL-5-(2,4-DIHYDROXY-PHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL]-PHENYLAMINO}-CHROMEN-2-ONE", "inchikey": "YYSOJCYWWLDLAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21N3O5/c1-15(30)29-23(20-11-10-18(31)12-24(20)32)13-21(28-29)16-6-8-17(9-7-16)27-22-14-26(33)34-25-5-3-2-4-19(22)25/h2-12,14,23,27,31-32H,13H2,1H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(O)cc2O)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3"}, {"compound_id": 3257561, "pref_name": "PROPOXYCARBAZONE", "inchikey": "JTHMVYBOQLDDIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)", "smiles": "CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C"}, {"compound_id": 3260633, "pref_name": "4-(2,2,6-TRIMETHYLCYCLOHEXYL)-3-BUTEN-2-ONE", "inchikey": "YJRODKCOICMRBO-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,10,12H,5-6,9H2,1-4H3", "smiles": "O=C(C=CC1C(C)CCCC1(C)C)C"}, {"compound_id": 2125527, "pref_name": "TRIFLUPROMAZINE HYDROCHLORIDE", "inchikey": "FTNWXGFYRHWUKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19F3N2S.ClH/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H", "smiles": "CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl"}, {"compound_id": 3233306, "pref_name": "N-(2,4-DINITROPHENYL)-L-VALINE", "inchikey": "AYLCDVYHZOZQKM-JTQLQIEISA-N", "inchi": "InChI=1/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)", "smiles": "O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)C"}, {"compound_id": 3250092, "pref_name": "PYRROLIDINE, 1-(2-CHLORO-4-NITROPHENYL)-", "inchikey": "XMLGZIMCJDYHOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11ClN2O2/c11-9-7-8(13(14)15)3-4-10(9)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2", "smiles": "[O-][N+](=O)c1cc(Cl)c(cc1)N1CCCC1"}, {"compound_id": 3237076, "pref_name": "BUTYL OCT-2-ENOATE", "inchikey": "JACBBOONWJFMBB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h9-10H,3-8,11H2,1-2H3", "smiles": "O=C(OCCCC)C=CCCCCC"}, {"compound_id": 3219307, "pref_name": "1,1'-(IMINODIETHYLENE)DIPYRROLIDIN-2-ONE", "inchikey": "GDAOLYAEFUYWDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N3O2/c16-11-3-1-7-14(11)9-5-13-6-10-15-8-2-4-12(15)17/h13H,1-10H2", "smiles": "O=C1CCCN1CCNCCN1CCCC1=O"}, {"compound_id": 3247548, "pref_name": "TRIETHANOLAMINE", "inchikey": "GSEJCLTVZPLZKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2", "smiles": "OCCN(CCO)CCO"}, {"compound_id": 3228952, "pref_name": "29-HYDROXY-3,6,9,12,15,18,21,24,27-NONAOXANONACOSYL TETRADECANOATE", "inchikey": "PJJSQKCULZLBQY-UHFFFAOYSA-N", "smiles": "O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCC"}, {"compound_id": 3431124, "pref_name": "ETHYL 2-(5-((6-ISOPROPYL-4-OXO-4H-CHROMEN-3-YL)METHYLENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE ", "inchikey": "HUUOXRZOZQEOCC-LZYBPNLTSA-N", "inchi": "InChI=1S/C20H19NO6S/c1-4-26-17(22)9-21-19(24)16(28-20(21)25)8-13-10-27-15-6-5-12(11(2)3)7-14(15)18(13)23/h5-8,10-11H,4,9H2,1-3H3/b16-8+", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C\\C2=COc3ccc(cc3C2=O)C(C)C)\\C1=O"}, {"compound_id": 3446785, "pref_name": "ISOPROPYL N,N'-SULFINYL-BIS[2-(4-PHENOXYPHENOXY)ETHYL CARBAMATEL", "inchikey": "RYVGTOMNIGHREQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H40N2O9S/c1-27(2)44-35(39)37(23-25-42-29-15-19-33(20-16-29)46-31-11-7-5-8-12-31)48(41)38(36(40)45-28(3)4)24-26-43-30-17-21-34(22-18-30)47-32-13-9-6-10-14-32/h5-22,27-28H,23-26H2,1-4H3", "smiles": "CC(C)OC(=O)N(CCOc1ccc(Oc2ccccc2)cc1)S(=O)N(CCOc3ccc(Oc4ccccc4)cc3)C(=O)OC(C)C"}, {"compound_id": 3452546, "pref_name": "2,3-BIS-(5-CHLORO-8-QUINOLYLOXYMETHYL)NAPTHALINE", "inchikey": "XSQNCFZNIGXKLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H20Cl2N2O2/c31-25-9-11-27(29-23(25)7-3-13-33-29)35-17-21-15-19-5-1-2-6-20(19)16-22(21)18-36-28-12-10-26(32)24-8-4-14-34-30(24)28/h1-16H,17-18H2", "smiles": "Clc1ccc(OCc2cc3ccccc3cc2COc4ccc(Cl)c5cccnc45)c6ncccc16"}, {"compound_id": 3260612, "pref_name": "4-FLUOROBENZENESULPHONYL CHLORIDE", "inchikey": "BFXHJFKKRGVUMU-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4ClFO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H", "smiles": "O=S(=O)(Cl)C1=CC=C(F)C=C1"}, {"compound_id": 3443830, "pref_name": "(E)-1-(3-FLUOROPHENYL)-2-(4-FLUOROPHENYL)ETHENE", "inchikey": "UTHWSVTWTHTWKC-SNAWJCMRSA-N", "inchi": "InChI=1S/C14H10F2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10H/b5-4+", "smiles": "Fc1ccc(\\C=C\\c2cccc(F)c2)cc1"}, {"compound_id": 3241127, "pref_name": "1,2,4,5-TETRACHLORO-3-METHOXYBENZENE", "inchikey": "WMMFIDNWZNCBCT-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4Cl4O/c1-12-7-5(10)3(8)2-4(9)6(7)11/h2H,1H3", "smiles": "ClC=1C=C(Cl)C(Cl)=C(OC)C1Cl"}, {"compound_id": 3194085, "pref_name": "14-HYDROXY-3,6,9,12-TETRAOXATETRADECYL TETRADECANOATE", "inchikey": "YPTYWVFYBHVJIH-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCO"}, {"compound_id": 2124386, "pref_name": "ISOSORBIDE MONONITRATE", "inchikey": "YWXYYJSYQOXTPL-SLPGGIOYSA-N", "inchi": "InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1", "smiles": "O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O"}, {"compound_id": 3427263, "pref_name": "8-(2-(4-(2-ISOPROPOXYPHENYL)PIPERAZIN-1-YL)ETHYL)-8-AZASPIRO[4.5]DECANE-7,9-DIONE ", "inchikey": "WOTQTCOGYGHNIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H35N3O3/c1-19(2)30-21-8-4-3-7-20(21)26-14-11-25(12-15-26)13-16-27-22(28)17-24(18-23(27)29)9-5-6-10-24/h3-4,7-8,19H,5-6,9-18H2,1-2H3", "smiles": "CC(C)Oc1ccccc1N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2"}, {"compound_id": 3452296, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-5-ISOPROPYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "DGKMZDMTSACCSM-XOZDTIMBSA-N", "inchi": "InChI=1S/C26H42N2O2/c1-7-27(8-2)24(30)22-10-9-20-19-16-28(17(3)4)23-15-18(29)11-13-26(23,6)21(19)12-14-25(20,22)5/h15,17,19-22H,7-14,16H2,1-6H3/t19-,20-,21-,22+,25-,26+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3256533, "pref_name": "TERT-BUTYL ETHYL MALONATE", "inchikey": "OCOBFMZGRJOSOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O4/c1-5-12-7(10)6-8(11)13-9(2,3)4/h5-6H2,1-4H3", "smiles": "CCOC(=O)CC(=O)OC(C)(C)C"}, {"compound_id": 2123704, "pref_name": "DIHYDROERGOTAMINE MESYLATE", "inchikey": "ADYPXRFPBQGGAH-UMYZUSPBSA-N", "inchi": "InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1", "smiles": "CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O"}, {"compound_id": 2125800, "pref_name": "ANECORTAVE ACETATE", "inchikey": "YUWPMEXLKGOSBF-GACAOOTBSA-N", "inchi": "InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C"}, {"compound_id": 3238743, "pref_name": "N-CYCLOHEXYLOCTANAMIDE", "inchikey": "RHOCTPBIKTXDST-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H27NO/c1-2-3-4-5-9-12-14(16)15-13-10-7-6-8-11-13/h13H,2-12H2,1H3,(H,15,16)", "smiles": "CCCCCCCC(=O)NC1CCCCC1"}, {"compound_id": 3254282, "pref_name": "4-AMINO-3,5-DINITROBENZAMIDE", "inchikey": "BNVZFENSTYWDDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N4O5/c8-6-4(10(13)14)1-3(7(9)12)2-5(6)11(15)16/h1-2H,8H2,(H2,9,12)", "smiles": "NC(=O)c1cc(c(N)c(c1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3248119, "pref_name": "7-(ETHYLAMINO)-6-METHYL-4-(TRIFLUOROMETHYL)-2-BENZOPYRONE", "inchikey": "NRZJOTSUPLCYDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12F3NO2/c1-3-17-10-6-11-8(4-7(10)2)9(13(14,15)16)5-12(18)19-11/h4-6,17H,3H2,1-2H3", "smiles": "O=C1OC=2C=C(NCC)C(=CC2C(=C1)C(F)(F)F)C"}, {"compound_id": 3230671, "pref_name": "METHYL 3-METHOXYSALICYLATE", "inchikey": "BWRCJLJJIXYLNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-7-5-3-4-6(8(7)10)9(11)13-2/h3-5,10H,1-2H3", "smiles": "COC(=O)c1c(O)c(OC)ccc1"}, {"compound_id": 3427951, "pref_name": "8-NAPHTHALEN-2-YL-8-OXO-OCTANOIC ACID HYDROXYAMIDE ", "inchikey": "YCVDCFVYXFFOOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO3/c20-17(9-3-1-2-4-10-18(21)19-22)16-12-11-14-7-5-6-8-15(14)13-16/h5-8,11-13,22H,1-4,9-10H2,(H,19,21)", "smiles": "ONC(=O)CCCCCCC(=O)c1ccc2ccccc2c1"}, {"compound_id": 3258382, "pref_name": "ETHYL ACETATE", "inchikey": "XEKOWRVHYACXOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3", "smiles": "CCOC(C)=O"}, {"compound_id": 3251196, "pref_name": "4-(CHLOROMETHYL)BENZOYL CHLORIDE", "inchikey": "RCOVTJVRTZGSBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2", "smiles": "ClCc1ccc(cc1)C(=O)Cl"}, {"compound_id": 3259231, "pref_name": "BETA-HYDROXYALPRAZOLAM", "inchikey": "MTACNNZEKCJJGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14N4O2/c22-10-14-19-20-16-17(23)18-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)21(14)16/h1-9,17,22-23H,10H2", "smiles": "c1ccc(cc1)C1=NC(c2nnc(CO)n2c2ccccc12)O"}, {"compound_id": 3232133, "pref_name": "1H,1H,6H,6H-PERFLUOROHEXANE-1,6-DIOL DIACRYLATE", "inchikey": "BWTMTZBMAGYMOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10F8O4/c1-3-7(21)23-5-9(13,14)11(17,18)12(19,20)10(15,16)6-24-8(22)4-2/h3-4H,1-2,5-6H2", "smiles": "FC(F)(COC(=O)C=C)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C"}, {"compound_id": 3431520, "pref_name": "3'-METHYL-2'-BUTENYL 3BETA-HYDROXYURS-12-EN-28-OATE ", "inchikey": "JPTCBBAZOADPAH-ZUCJICFVSA-N", "inchi": "InChI=1S/C35H56O3/c1-22(2)15-21-38-30(37)35-18-12-23(3)24(4)29(35)25-10-11-27-32(7)16-14-28(36)31(5,6)26(32)13-17-34(27,9)33(25,8)19-20-35/h10,15,23-24,26-29,36H,11-14,16-21H2,1-9H3/t23-,24+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1", "smiles": "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCC=C(C)C"}, {"compound_id": 3449164, "pref_name": "1-ALLYL-2-BUTOXY-3-ETHOXYBENZENE", "inchikey": "ZRAFWXJKOHFJCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O2/c1-4-7-12-17-15-13(9-5-2)10-8-11-14(15)16-6-3/h5,8,10-11H,2,4,6-7,9,12H2,1,3H3", "smiles": "CCCCOc1c(CC=C)cccc1OCC"}, {"compound_id": 3440930, "pref_name": "2-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROPHENYL)-3-(DIMETHYL(PHENYL)SILYL)PROPANENITRILE", "inchikey": "BYKMANOLJQRBLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClN4Si/c1-26(2,19-6-4-3-5-7-19)14-20(12-22,13-25-16-23-15-24-25)17-8-10-18(21)11-9-17/h3-11,15-16H,13-14H2,1-2H3", "smiles": "C[Si](C)(CC(Cn1cncn1)(C#N)c2ccc(Cl)cc2)c3ccccc3"}, {"compound_id": 3441577, "pref_name": "(E/Z)-13-(4-CHLOROBENZYLOXYIMINO)OXACYCLOHEXADECAN-2-ONE", "inchikey": "LIHIQLFTJROFPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H32ClNO3/c23-20-15-13-19(14-16-20)18-27-24-21-10-7-5-3-1-2-4-6-8-12-22(25)26-17-9-11-21/h13-16H,1-12,17-18H2", "smiles": "Clc1ccc(CO\\N=C/2\\CCCCCCCCCCC(=O)OCCC2)cc1"}, {"compound_id": 2324527, "pref_name": "DS-1001B", "inchikey": "UPPAAWQBZQBNIE-USRGLUTNSA-N", "inchi": "InChI=1S/C25H18Cl3FN2O4.C4H11N/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28;1-4(2,3)5/h4-11H,1-3H3,(H,32,33);5H2,1-3H3/b8-7+;", "smiles": "CC(C)(C)N.Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12"}, {"compound_id": 3448801, "pref_name": "1-BENZYL-3-(HYDROXY(PYRIDIN-2-YL)METHYL)PIPERIDIN-2-ONE", "inchikey": "PAAXSNLDEXOHBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O2/c21-17(16-10-4-5-11-19-16)15-9-6-12-20(18(15)22)13-14-7-2-1-3-8-14/h1-5,7-8,10-11,15,17,21H,6,9,12-13H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccccn3"}, {"compound_id": 3249785, "pref_name": "1-PROPANESULFONIC ACID, 3-HYDROXY-", "inchikey": "WQPMYSHJKXVTME-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O4S/c4-2-1-3-8(5,6)7/h4H,1-3H2,(H,5,6,7)", "smiles": "OCCCS(=O)(=O)O"}, {"compound_id": 3245306, "pref_name": "ETHYL 3,5-DIMETHYLBENZOATE", "inchikey": "IHAAVLXHNOZMBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-4-13-11(12)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3", "smiles": "CCOC(=O)c1cc(C)cc(C)c1"}, {"compound_id": 3454542, "pref_name": "(R/S)-3-ETHYL-N-(3-METHOXY-4-(PENT-2-YNYLOXY)PHENETHYL)-2-(METHYLSULFONAMIDO)PENTANAMIDE", "inchikey": "IEINNMQIIGDPBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H34N2O5S/c1-6-9-10-15-29-19-12-11-17(16-20(19)28-4)13-14-23-22(25)21(18(7-2)8-3)24-30(5,26)27/h11-12,16,18,21,24H,6-8,13-15H2,1-5H3,(H,23,25)", "smiles": "CCC#CCOc1ccc(CCNC(=O)C(NS(=O)(=O)C)C(CC)CC)cc1OC"}, {"compound_id": 3197240, "pref_name": "2-NITROBENZALDEHYDE SEMICARBAZONE", "inchikey": "OEOKLBSECDAYSM-BJMVGYQFSA-N", "inchi": "InChI=1S/C8H8N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H3,9,11,13)/b10-5+", "smiles": "c1ccc(c(c1)/C=N/NC(=O)N)[N+](=O)[O-]"}, {"compound_id": 3201086, "pref_name": "ANTHECOTULID", "inchikey": "WSKLYRKBPFVGEJ-VZUCSPMQSA-N", "inchi": "InChI=1S/C15H20O3/c1-10(2)7-14(16)8-11(3)5-6-13-9-18-15(17)12(13)4/h5,7,13H,4,6,8-9H2,1-3H3/b11-5+", "smiles": "CC(=CC(=O)C/C(=C/CC1COC(=O)C1=C)/C)C"}, {"compound_id": 2318671, "pref_name": "ALPHA-PINENE", "inchikey": "GRWFGVWFFZKLTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3", "smiles": "CC1=CCC2CC1C2(C)C"}, {"compound_id": 3246223, "pref_name": "TRICYCLO(3.3.1.1'3,7)DEC-1-YL ISOCYANATE", "inchikey": "YPKFLUARLJRPQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2/t8-,9+,10-,11-", 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"FC(F)(F)C(=O)O[I](OC(=O)C(F)(F)F)c1ccccc1"}, {"compound_id": 3207231, "pref_name": "3-((2-ETHYLHEXYL)OXY)PROPIONITRILE", "inchikey": "HXBFULVLSKAGSQ-UHFFFAOYNA-N", "inchi": "InChI=1S/C11H21NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-7,9-10H2,1-2H3/t11-/m0/s1", "smiles": "CCCCC(CC)COCCC#N"}, {"compound_id": 3194604, "pref_name": "2H-PYRAN, 2-ETHYNYLTETRAHYDRO-2,6,6-TRIMETHYL-", "inchikey": "XSDYMDMXNRPZHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-5-10(4)8-6-7-9(2,3)11-10/h1H,6-8H2,2-4H3", "smiles": "CC1(C)CCCC(C)(O1)C#C"}, {"compound_id": 3249955, "pref_name": "PROTHIONAMIDE", "inchikey": "VRDIULHPQTYCLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)", "smiles": "CCCc1cc(ccn1)C(N)=S"}, {"compound_id": 3226805, "pref_name": "TOLUENE-2,4-DIMALEIMIDE", "inchikey": "FJKKJQRXSPFNPM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10N2O4/c1-9-2-3-10(16-12(18)4-5-13(16)19)8-11(9)17-14(20)6-7-15(17)21/h2-8H,1H3", "smiles": "Cc1c(cc(cc1)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O"}, {"compound_id": 3436360, "pref_name": "1-BENZOTHIAZOLYL-3-(1,3-DIMETHYL-2,4,6-PYRIMIDINETRIONE-5-YL)-5-(4-OXO-4H-1-BENZOPYRAN-3-YL)PYRAZOLINE", "inchikey": "HGEVQUWYIRPGAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19N5O5S/c1-28-22(32)20(23(33)29(2)25(28)34)16-11-17(14-12-35-18-9-5-3-7-13(18)21(14)31)30(27-16)24-26-15-8-4-6-10-19(15)36-24/h3-10,12,17,20H,11H2,1-2H3", "smiles": "CN1C(=O)C(C2=NN(C(C2)C3=COc4ccccc4C3=O)c5nc6ccccc6s5)C(=O)N(C)C1=O"}, {"compound_id": 3253945, "pref_name": "1-PROPANAMINIUM, N-ETHYL-N,N-DIMETHYL-3-[(1-OXONONYL)AMINO]-, ETHYL SULFATE", "inchikey": "FUEUCPLQWIAPHG-UHFFFAOYSA-O", "inchi": "InChI=1S/C16H34N2O.C2H6O4S/c1-5-7-8-9-10-11-13-16(19)17-14-12-15-18(3,4)6-2;1-2-6-7(3,4)5/h5-15H2,1-4H3;2H2,1H3,(H,3,4,5)", "smiles": "CCCCCCCCC(=O)NCCC[N+](C)(C)CC.CCO[S]([O-])(=O)=O"}, {"compound_id": 3210031, "pref_name": "BENZOTHIAZOLONE", "inchikey": "YEDUAINPPJYDJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)", "smiles": "O=c1[nH]c2ccccc2s1"}, {"compound_id": 3241036, "pref_name": "D-ETHYLGONENDIONE", "inchikey": "SBLHOJQRZNGHLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-17H,2-10H2,1H3/t14-,15+,16+,17-,19-/m0/s1", "smiles": "CC[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34"}, {"compound_id": 3220826, "pref_name": "CIS-1,2-CYCLOHEXANEDIMETHANOL", "inchikey": "XDODWINGEHBYRT-OCAPTIKFSA-N", "inchi": "InChI=1/C8H16O2/c9-5-7-3-1-2-4-8(7)6-10/h7-10H,1-6H2", "smiles": "OCC1CCCCC1CO"}, {"compound_id": 3233834, "pref_name": "2,4,6-TRIS(PENTADECAFLUOROHEPTYL)-1,3,5-TRIAZINE", "inchikey": "BFAUAMWYFFXWLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24F45N3/c25-4(26,7(31,32)10(37,38)13(43,44)16(49,50)19(55,56)22(61,62)63)1-70-2(5(27,28)8(33,34)11(39,40)14(45,46)17(51,52)20(57,58)23(64,65)66)72-3(71-1)6(29,30)9(35,36)12(41,42)15(47,48)18(53,54)21(59,60)24(67,68)69", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NC(=NC(=N1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3252400, "pref_name": "2-ETHYLAMINO-1-(3,4-METHYLENEDIOXYPHENYL)PROPAN-1-ONE (ETHYLONE)", "inchikey": "MJEMIOXXNCZZFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO3/c1-3-13-8(2)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8,13H,3,7H2,1-2H3", "smiles": "CCNC(C)C(=O)C1=CC2=C(C=C1)OCO2"}, {"compound_id": 3233230, "pref_name": "DIPOTASSIUM ADIPATE", "inchikey": "GCHCGDFZHOEXMP-UHFFFAOYSA-L", "smiles": "[K+].[K+].[O-]C(=O)CCCCC([O-])=O"}, {"compound_id": 3248943, "pref_name": "DECANOIC ACID, ESTER WITH 2-ETHYL-2-(HYDROXYMETHYL)-1,3-PROPANEDIOL OCTANOATE", "inchikey": "SRVFLHGEWWJTBH-UHFFFAOYSA-N", "inchi": "InChI=1/C32H60O6/c1-5-9-12-15-16-19-22-25-31(35)38-28-32(8-4,26-36-29(33)23-20-17-13-10-6-2)27-37-30(34)24-21-18-14-11-7-3/h5-28H2,1-4H3", "smiles": "O=C(OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC)CC)CCCCCCC"}, {"compound_id": 3219004, "pref_name": "1,5,8-TRIMETHYLBICYCLO[3.2.1]OCTAN-8-OL", "inchikey": "MBWDTSVSVTZUBE-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-9-5-4-6-10(2,8-7-9)11(9,3)12/h12H,4-8H2,1-3H3", "smiles": "OC1(C)C2(C)CCCC1(C)CC2"}, {"compound_id": 3427700, "pref_name": "(S)-3-(DIBENZO[B,D]FURAN-2-YL)-2-MERCAPTOPROPANOIC ACID ", "inchikey": "DGAQYMLDVCDTHC-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H12O3S/c16-15(17)14(19)8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)18-13/h1-7,14,19H,8H2,(H,16,17)/t14-/m0/s1", "smiles": "OC(=O)[C@@H](S)Cc1ccc2oc3ccccc3c2c1"}, {"compound_id": 3226190, "pref_name": "4-DEFLUORO-4-HYDROXY GEFITINIB", "inchikey": "IQWXTDMHBQBADK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25ClN4O4/c1-29-20-13-18-16(12-21(20)31-8-2-5-27-6-9-30-10-7-27)22(25-14-24-18)26-15-3-4-19(28)17(23)11-15/h3-4,11-14,28H,2,5-10H2,1H3,(H,24,25,26)", "smiles": "COc1cc2c(cc1OCCCN1CCOCC1)c(ncn2)Nc1ccc(c(c1)Cl)O"}, {"compound_id": 3229156, "pref_name": "PHOSPHONIC ACID, [3-[ETHYL[(PENTADECAFLUOROHEPTYL)SULFONYL]AMINO]PROPYL]-, DIETHYL ESTER", "inchikey": "TZKLRKQCIBXVQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21F15NO5PS/c1-4-32(8-7-9-38(33,36-5-2)37-6-3)39(34,35)16(30,31)14(25,26)12(21,22)10(17,18)11(19,20)13(23,24)15(27,28)29/h4-9H2,1-3H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC[P](=O)(OCC)OCC)C"}, {"compound_id": 3451098, "pref_name": "3-(3-(4-CHLOROPHENYL)-1-ISONICOTINOYL-1H-PYRAZOL-5-YL)-2H-CHROMEN-2-ONE", "inchikey": "NDAIPICQNMELRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14ClN3O3/c25-18-7-5-15(6-8-18)20-14-21(28(27-20)23(29)16-9-11-26-12-10-16)19-13-17-3-1-2-4-22(17)31-24(19)30/h1-14H", "smiles": "Clc1ccc(cc1)c2cc(C3=Cc4ccccc4OC3=O)n(n2)C(=O)c5ccncc5"}, {"compound_id": 3453367, "pref_name": "4-CHLORO-N-(2-METHYL-4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "CNZQESBPARGYEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClN2O4S/c1-9-8-11(16(17)18)4-7-13(9)15-21(19,20)12-5-2-10(14)3-6-12/h2-8,15H,1H3", "smiles": 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"4-PIPERIDINECARBOXALDEHYDE, 1-BENZYL-4-PHENYL-", "inchikey": "ZBQJTCFWWZXZBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21NO/c21-16-19(18-9-5-2-6-10-18)11-13-20(14-12-19)15-17-7-3-1-4-8-17/h1-10,16H,11-15H2", "smiles": "O=CC1(CCN(Cc2ccccc2)CC1)c1ccccc1"}, {"compound_id": 3436068, "pref_name": "2-{[5-(4-CHLOROPHENYL)-[1,3,4]THIADIAZOL-2-YLAMINO]-METHYL}-3H-QUINAZOLIN-4-ONE", "inchikey": "FSVXGGLEGGXEGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12ClN5OS/c18-11-7-5-10(6-8-11)16-22-23-17(25-16)19-9-14-20-13-4-2-1-3-12(13)15(24)21-14/h1-8H,9H2,(H,19,23)(H,20,21,24)", "smiles": "Clc1ccc(cc1)c2nnc(NCC3=Nc4ccccc4C(=O)N3)s2"}, {"compound_id": 3251677, "pref_name": "NORDEXTROPROPOXYPHENE", "inchikey": "IKACRWYHQXOSGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3", "smiles": "CCC(=O)OC(Cc1ccccc1)(c2ccccc2)C(C)CNC"}, {"compound_id": 3251749, "pref_name": "1,1,1-TRIFLUORO-2-METHYLPROPAN-2-OL", "inchikey": "OCGWWLDZAFOHGD-UHFFFAOYSA-N", "inchi": "InChI=1/C4H7F3O/c1-3(2,8)4(5,6)7/h8H,1-2H3", "smiles": "FC(F)(F)C(O)(C)C"}, {"compound_id": 3218448, "pref_name": "2-AMINO-4-CHLORO-5-NITROPHENOL", "inchikey": "ZARYBZGMUVAJMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O3/c7-3-1-4(8)6(10)2-5(3)9(11)12/h1-2,10H,8H2", "smiles": "Nc1c(O)cc(c(Cl)c1)[N+](=O)[O-]"}, {"compound_id": 3204869, "pref_name": "CHLOROUS ACID, SODIUM SALT (1:1)", "inchikey": "UKLNMMHNWFDKNT-UHFFFAOYSA-M", "inchi": "InChI=1S/ClHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1", "smiles": "[Na+].[O-][Cl]=O"}, {"compound_id": 2318719, "pref_name": "MELPHALAN FLUFENAMIDE HYDROCHLORIDE", "inchikey": "ZCMWSKHHXLCVHI-VROPFNGYSA-N", "inchi": "InChI=1S/C24H30Cl2FN3O3.ClH/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26;/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31);1H/t21-,22-;/m0./s1", "smiles": "CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.Cl"}, {"compound_id": 3257358, "pref_name": "1,3-DIBROMO-2-(2,3-DIBROMOPROPOXY)-5-METHYLBENZENE", "inchikey": "XPMYXNJOFNBHOK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10Br4O/c1-6-2-8(13)10(9(14)3-6)15-5-7(12)4-11/h2-3,7H,4-5H2,1H3", "smiles": "BrC=1C=C(C=C(Br)C1OCC(Br)CBr)C"}, {"compound_id": 3219122, "pref_name": "(E)-1-(1-ETHOXYETHOXY)-3,7-DIMETHYLOCTA-2,6-DIENE", "inchikey": "XJMAAOIVFHDJAK-JLHYYAGUSA-N", "inchi": "InChI=1/C14H26O2/c1-6-15-14(5)16-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3", "smiles": "O(CC=C(C)CCC=C(C)C)C(OCC)C"}, {"compound_id": 3198325, "pref_name": "DECANAMIDE, N-[3-(DIMETHYLAMINO)PROPYL]-", "inchikey": "RJKMWJVKIHZOSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32N2O/c1-4-5-6-7-8-9-10-12-15(18)16-13-11-14-17(2)3/h4-14H2,1-3H3,(H,16,18)", "smiles": "CCCCCCCCCC(=O)NCCCN(C)C"}, {"compound_id": 3223115, "pref_name": "3-METHYL-2-BUTENENITRILE", "inchikey": "AUGKLUNRHYPDAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H7N/c1-5(2)3-4-6/h3H,1-2H3", "smiles": "CC(=CC#N)C"}, {"compound_id": 3250741, "pref_name": "METHANAMINIUM, N-[4-[[4-(DIMETHYLAMINO)PHENYL]PHENYLMETHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]-N-METHYL-, ETHANEDIOATE", "inchikey": "UJBITOVVNAWLNY-UHFFFAOYSA-L", "inchi": "InChI=1/2C23H25N2.C2H2O4/c2*1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;3-1(4)2(5)6/h2*5-17H,1-4H3;(H,3,4)(H,5,6)/q2*+1;/p-2", "smiles": "CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3.CN(C)c4ccc(cc4)C(=C5C=CC(=[N+](C)C)C=C5)c6ccccc6.[O-]C(=O)C(=O)[O-]"}, {"compound_id": 3449804, "pref_name": "(R)-1-(2,6-DIETHYLPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "LSQWXKRAGBNFPC-CQSZACIVSA-N", "inchi": "InChI=1S/C19H24N2O/c1-4-15-12-9-13-16(5-2)18(15)21-19(22)20-14(3)17-10-7-6-8-11-17/h6-14H,4-5H2,1-3H3,(H2,20,21,22)/t14-/m1/s1", "smiles": "CCc1cccc(CC)c1NC(=O)N[C@H](C)c2ccccc2"}, {"compound_id": 3237546, "pref_name": "3-BROMO-A,A,A-TRIFLUOROTOLUENE", "inchikey": "NNMBNYHMJRJUBC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H", "smiles": "FC(F)(F)C=1C=CC=C(Br)C1"}, {"compound_id": 3220311, "pref_name": "BENZAMIDE, N,N,3-TRIMETHYL-", "inchikey": "SWYVHBPXKKDGLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-8-5-4-6-9(7-8)10(12)11(2)3/h4-7H,1-3H3", "smiles": "C1=C(C=CC=C1C(=O)N(C)C)C"}, {"compound_id": 3194813, "pref_name": "CYCLOHEXANE, 1-BROMO-4-METHYL-", "inchikey": "RLOHLPHAOHGRNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13Br/c1-6-2-4-7(8)5-3-6/h6-7H,2-5H2,1H3/t6-,7-", "smiles": "CC1CCC(Br)CC1"}, {"compound_id": 3439034, "pref_name": "1-BENZYL-3-CARBAMOYL-PYRIDINIUM CHLORIDE", "inchikey": "XLYNVJJFQHWCEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O.ClH/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11;/h1-8,10H,9H2,(H-,14,16);1H", "smiles": "[Cl-].NC(=O)c1ccc[n+](Cc2ccccc2)c1"}, {"compound_id": 3250992, "pref_name": "BUTAN-2-ONE O,O',O''-(METHYLSILYLIDYNE)TRIOXIME", "inchikey": "OGZPYBBKQGPQNU-DABLZPOSSA-N", "inchi": "InChI=1/C13H27N3O3Si/c1-8-11(4)14-17-20(7,18-15-12(5)9-2)19-16-13(6)10-3/h8-10H2,1-7H3", "smiles": "N(O[Si](ON=C(C)CC)(ON=C(C)CC)C)=C(C)CC"}, {"compound_id": 3244805, "pref_name": "1,1'-[[3-(TRIETHOXYSILYL)PROPYL]IMINO]BIS[3-CHLOROPROPAN-2-OL]", "inchikey": "XKXVAWYYKGISES-UHFFFAOYSA-N", "inchi": "InChI=1/C15H33Cl2NO5Si/c1-4-21-24(22-5-2,23-6-3)9-7-8-18(12-14(19)10-16)13-15(20)11-17/h14-15,19-20H,4-13H2,1-3H3", "smiles": "ClCC(O)CN(CCC[Si](OCC)(OCC)OCC)CC(O)CCl"}, {"compound_id": 3427460, "pref_name": "4'-((1,3-DIBUTYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)BIPHENYL-2-CARBOXYLIC ACID ", "inchikey": "KXYZOYTVIFVJMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H29N3O3/c1-3-5-11-22-25-27(16-6-4-2)24(30)26(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)23(28)29/h7-10,12-15H,3-6,11,16-17H2,1-2H3,(H,28,29)", "smiles": "CCCCN1N=C(CCCC)N(Cc2ccc(cc2)c3ccccc3C(=O)O)C1=O"}, {"compound_id": 3220707, "pref_name": "11-\u00df,21-DIHYDROXYPREGNA-1,4,17(20)-TRIEN-3-ONE", "inchikey": "FIMYJWIQTVIDQB-QMERZLORSA-N", "inchi": "InChI=1/C21H28O3/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h7-9,11,16-19,22,24H,3-6,10,12H2,1-2H3", "smiles": "O=C1C=CC2(C(=C1)CCC3C4CCC(=CCO)C4(C)CC(O)C32)C"}, {"compound_id": 3446334, "pref_name": "4-[(4-METHYLPYRIDIN-2-YL)AMINO]-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLIC ACID", "inchikey": "XSKXBAMGYZMKIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15N5O2/c1-12-7-8-20-16(9-12)23-17-14-11-22-24(13-5-3-2-4-6-13)18(14)21-10-15(17)19(25)26/h2-11H,1H3,(H,25,26)(H,20,21,23)", "smiles": "Cc1ccnc(Nc2c(cnc3c2cnn3c4ccccc4)C(=O)O)c1"}, {"compound_id": 2320204, "pref_name": "NIKETHAMIDE", "inchikey": "NCYVXEGFNDZQCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3", "smiles": "CCN(CC)C(=O)c1cccnc1"}, {"compound_id": 3434974, "pref_name": "2-[(4-CHLOROPHENOXY)ACETOXY](METHYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE", "inchikey": "NSAODROTDXDXCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClO6P/c1-11(23(18)20-9-15(2,3)10-21-23)22-14(17)8-19-13-6-4-12(16)5-7-13/h4-7,11H,8-10H2,1-3H3", "smiles": "CC(OC(=O)COc1ccc(Cl)cc1)P2(=O)OCC(C)(C)CO2"}, {"compound_id": 3226011, "pref_name": "5-METHYLENENONANEDINITRILE", "inchikey": "KKWHJFKPVHVBSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14N2/c1-10(6-2-4-8-11)7-3-5-9-12/h1-7H2", "smiles": "C=C(CCCC#N)CCCC#N"}, {"compound_id": 3246670, "pref_name": "ETHANETHIOIC ACID", "inchikey": "DUYAAUVXQSMXQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)", "smiles": "CC(S)=O"}, {"compound_id": 3236693, "pref_name": "8-METHYLISOQUINOLINE", "inchikey": "IEZFKBBOGATCFW-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9N/c1-8-3-2-4-9-5-6-11-7-10(8)9/h2-7H,1H3", "smiles": "N=1C=CC2=CC=CC(=C2C1)C"}, {"compound_id": 3435000, "pref_name": "2,6-DIFLUORO-N-(6-METHYLPYRIDAZIN-3-YLCARBAMOYL)BENZAMIDE", "inchikey": "JFFRWOOFGXPDRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10F2N4O2/c1-7-5-6-10(19-18-7)16-13(21)17-12(20)11-8(14)3-2-4-9(11)15/h2-6H,1H3,(H2,16,17,19,20,21)", "smiles": "Cc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)nn1"}, {"compound_id": 3242303, "pref_name": "SODIUM 1-AMINO-4-(2,6-DIMETHYLANILINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "JDQZWLNDFVMQMT-UHFFFAOYSA-M", "inchi": "InChI=1/C22H18N2O5S.Na/c1-11-6-5-7-12(2)20(11)24-15-10-16(30(27,28)29)19(23)18-17(15)21(25)13-8-3-4-9-14(13)22(18)26;/h3-10,24H,23H2,1-2H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC=4C(=CC=CC4C)C"}, {"compound_id": 3261284, "pref_name": "DIALLYL HEPTASULFIDE", "inchikey": "GSEBMLLGHBSQFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10S7/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4H,1-2,5-6H2", "smiles": "C=CCSSSSSSSCC=C"}, {"compound_id": 3256232, "pref_name": "HYDROXY-ROQUEFORTINE C", "inchikey": "NNCYWYKIMLRIRQ-OQLLNIDSSA-N", "inchi": "InChI=1S/C22H23N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17,20,30H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+", "smiles": "CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1N(C5=CC=CC=C25)O"}, {"compound_id": 3459067, "pref_name": "2-PHENYL-3-[(3-PROPOXY-BENZYLIDENE)-AMINO]-3H-QUINAZOLIN-4-ONE", "inchikey": "HVSZLMPUSMTWQD-KOEQRZSOSA-N", "inchi": "InChI=1S/C24H21N3O2/c1-2-15-29-20-12-8-9-18(16-20)17-25-27-23(19-10-4-3-5-11-19)26-22-14-7-6-13-21(22)24(27)28/h3-14,16-17H,2,15H2,1H3/b25-17+", "smiles": "CCCOc1cccc(\\C=N\\N2C(=O)c3ccccc3N=C2c4ccccc4)c1"}, {"compound_id": 3213839, "pref_name": "TEFLUBENZURON", "inchikey": "CJDWRQLODFKPEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1F"}, {"compound_id": 3233708, "pref_name": "1-HEPTANESULFONAMIDE, N-ETHYL-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-PENTADECAFLUORO-", "inchikey": "WMOMXEHEPXLIAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6F15NO2S/c1-2-25-28(26,27)9(23,24)7(18,19)5(14,15)3(10,11)4(12,13)6(16,17)8(20,21)22/h25H,2H2,1H3", "smiles": "C(N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C"}, {"compound_id": 3213848, "pref_name": "2,4-DIMETHYLHEPTA-2,2-DIENAL.", "inchikey": "OHHBZXXERXNTNR-RMKNXTFCSA-N", "inchi": "InChI=1S/C9H16O/c1-4-5-8(2)6-9(3)7-10/h6-8H,4-5H2,1-3H3/b9-6+", "smiles": "CCCC(C)C=C(/C)C=O"}, {"compound_id": 3250655, "pref_name": "[(O-NONYLPHENOXY)METHYL]OXIRANE", "inchikey": "WNISWKAEAPQCJQ-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-18(16)20-15-17-14-19-17/h9-10,12-13,17H,2-8,11,14-15H2,1H3", "smiles": "O(C=1C=CC=CC1CCCCCCCCC)CC2OC2"}, {"compound_id": 3459255, "pref_name": "[1H-BENZOIMIDAZOL-2-YLDIAZENYL]PROPANEDINITRILE", "inchikey": "OYNCQVKWXVYKSI-FOCLMDBBSA-N", "inchi": "InChI=1S/C10H6N6/c11-5-7(6-12)15-16-10-13-8-3-1-2-4-9(8)14-10/h1-4,7H,(H,13,14)/b16-15+", "smiles": "N#CC(N=Nc1nc2ccccc2[nH]1)C#N"}, {"compound_id": 3255480, "pref_name": "N-(2,4,6-TRIBROMOPHENYL)ACETAMIDE", "inchikey": "FQSQCZNNIXYDIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Br3NO/c1-4(13)12-8-6(10)2-5(9)3-7(8)11/h2-3H,1H3,(H,12,13)", "smiles": "CC(=O)Nc1c(Br)cc(Br)cc1Br"}, {"compound_id": 3439499, "pref_name": "[4,5-DIHYDRO-5-(3-HYDROXY-4-METHOXYPHENYL)-3-(NAPHTH-2-YL)-1H-PYRAZOL-1-YL]-ETHANONE", "inchikey": "JQLLPHBYSAVTTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O3/c1-27-22-9-8-18(13-21(22)26)20-14-19(23-24(20)10-11-25)17-7-6-15-4-2-3-5-16(15)12-17/h2-9,11-13,20,26H,10,14H2,1H3", "smiles": "COc1ccc(cc1O)C2CC(=NN2CC=O)c3ccc4ccccc4c3"}, {"compound_id": 3247666, "pref_name": "BENZENESULFONIC ACID, 2,4,5-TRICHLORO-, HYDRAZIDE", "inchikey": "PDXFRYXZDLBGGJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5Cl3N2O2S/c7-3-1-5(9)6(2-4(3)8)14(12,13)11-10/h1-2,11H,10H2", "smiles": "NNS(=O)(=O)c1c(Cl)cc(Cl)c(Cl)c1"}, {"compound_id": 3212917, "pref_name": "ISODECYL ISOOCTYL PHTHALATE", "inchikey": "DISOBDRLYQMQDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H42O4/c1-21(2)15-9-6-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3", "smiles": "CC(C)CCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCCCC(C)C"}, {"compound_id": 3220531, "pref_name": "(2E,4Z)-DECA-2,4-DIENYL ISOVALERATE", "inchikey": "BFONWEJKMSLMCY-QNRZBPGKSA-N", "inchi": "InChI=1/C15H26O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h8-11,14H,4-7,12-13H2,1-3H3", "smiles": "CCCCCC=C/C=C/COC(=O)CC(C)C"}, {"compound_id": 3203980, "pref_name": "METHYL ACRYLATE", "inchikey": "BAPJBEWLBFYGME-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3", "smiles": "COC(=O)C=C"}, {"compound_id": 3448039, "pref_name": "(13S,13AR)-13-HYDROXY-9,10-DIMETHOXY-5,8,13,13A-TETRAHYDRO-6H-[1,3]DIOXOLO[4,5-G]ISOQUINO[3,2-A]ISOQUINOLIN-7-IUM CHLORIDE", "inchikey": "WDKSECRHPULLOD-VOMIJIAVSA-N", "inchi": "InChI=1S/C20H21NO5.ClH/c1-23-15-4-3-12-14(20(15)24-2)9-21-6-5-11-7-16-17(26-10-25-16)8-13(11)18(21)19(12)22;/h3-4,7-8,18-19,22H,5-6,9-10H2,1-2H3;1H/t18-,19+;/m1./s1", "smiles": "Cl.COc1ccc2[C@H](O)[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC"}, {"compound_id": 3240632, "pref_name": "3 BETA,16 ALPHA-DIHYDROXYPREGN-5-EN-20-ONE", "inchikey": "ZAKJZPQDUPCXSD-YRWKUUEZSA-N", "inchi": "InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1", "smiles": "CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3436933, "pref_name": "N-(6-CHLOROBENZOTHIAZOL-2-YL)-2-(2-CHLOROBENZYLIDENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "XKZFRPCWNCMCIZ-QGMBQPNBSA-N", "inchi": "InChI=1S/C15H10Cl2N4S2/c16-10-5-6-12-13(7-10)23-15(19-12)20-14(22)21-18-8-9-3-1-2-4-11(9)17/h1-8H,(H2,19,20,21,22)/b18-8+", "smiles": "Clc1ccc2nc(NC(=S)N\\N=C\\c3ccccc3Cl)sc2c1"}, {"compound_id": 3259112, "pref_name": "BENZENE, (DIETHOXYMETHYL)-", "inchikey": "MAQMEXSLUSZDQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-3-12-11(13-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3", "smiles": "CCOC(OCC)c1ccccc1"}, {"compound_id": 3249176, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 7-BROMO-3-HYDROXY-N-(2-METHOXYPHENYL)-", "inchikey": "JIEINYQEXWLMCU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14BrNO3/c1-23-17-5-3-2-4-15(17)20-18(22)14-9-12-8-13(19)7-6-11(12)10-16(14)21/h2-10,21H,1H3,(H,20,22)", "smiles": "COc1c(NC(=O)c2c(O)cc3ccc(Br)cc3c2)cccc1"}, {"compound_id": 3432587, "pref_name": "TERBUTHYLAZINE", "inchikey": "FZXISNSWEXTPMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)", "smiles": "CCNc1nc(Cl)nc(NC(C)(C)C)n1"}, {"compound_id": 3245060, "pref_name": "(2S,3S)-3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID", "inchikey": "GVGYEFKIHJTNQZ-HOAMVYINSA-N", "inchi": "InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14-/m0/s1", "smiles": "[H]C12CCC([H])([C@@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(O)=O)N2C"}, {"compound_id": 3255197, "pref_name": "7:3 FLUOROTELOMER ALCOHOL", "inchikey": "LWCLGUDCFDTQBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7F15O/c11-4(12,2-1-3-26)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h26H,1-3H2", "smiles": "OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3233830, "pref_name": "N-BUTYL-2,2,6,6-TETRAMETHYLPIPERIDIN-4-AMINE", "inchikey": "FDAKZQLBIFPGSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28N2/c1-6-7-8-14-11-9-12(2,3)15-13(4,5)10-11/h11,14-15H,6-10H2,1-5H3", "smiles": "CCCCNC1CC(C)(C)NC(C)(C)C1"}, {"compound_id": 3205865, "pref_name": "5-[[4-[[[4-[[2,6-DIAMINO-3-METHYL-5-[(4-SULPHOPHENYL)AZO]PHENYL]AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]SALICYLIC ACID", "inchikey": "DJMAQCZODPUFBF-UHFFFAOYSA-N", "inchi": "InChI=1/C33H27N9O7S/c1-18-16-27(41-38-23-10-13-25(14-11-23)50(47,48)49)30(35)31(29(18)34)42-39-22-8-6-20(7-9-22)36-32(44)19-2-4-21(5-3-19)37-40-24-12-15-28(43)26(17-24)33(45)46/h2-17,43H,34-35H2,1H3,(H,36,44)(H,45,46)(H,47,48,49)", "smiles": "O=C(O)C1=CC(N=NC2=CC=C(C=C2)C(=O)NC3=CC=C(N=NC=4C(N)=C(N=NC5=CC=C(C=C5)S(=O)(=O)O)C=C(C4N)C)C=C3)=CC=C1O"}, {"compound_id": 3236018, "pref_name": "3,4-DIHYDRO-2-METHOXY-2-METHYL-4-PHENYLPYRANO[3,2-C]CHROMEN-5-ONE", "inchikey": "ZGFASEKBKWVCGP-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3", "smiles": "O=C1OC=2C=CC=CC2C=3OC(OC)(C)CC(C=4C=CC=CC4)C13"}, {"compound_id": 3450788, "pref_name": "5-CHLORO-1-(4-CHLORO-5-DIFLUOROMETHOXY-2-FLUOROPHENYL)-3,4-TETRAMETHYLENEPYRAZOLE", "inchikey": "UWGJTVNYZLNXLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2F3N2O/c15-8-5-9(17)11(6-12(8)22-14(18)19)21-13(16)7-3-1-2-4-10(7)20-21/h5-6,14H,1-4H2", "smiles": "FC(F)Oc1cc(c(F)cc1Cl)n2nc3CCCCc3c2Cl"}, {"compound_id": 3455357, "pref_name": "(E/Z)-2-CHLORO-N-(2-METHOXY-1-PHENYLVINYL)-N-(2-METHOXYETHYL)ACETAMIDE", "inchikey": "FNWOMEMAWWEWIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClNO3/c1-18-9-8-16(14(17)10-15)13(11-19-2)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3", "smiles": "COCCN(C(=O)CCl)\\C(=C/OC)\\c1ccccc1"}, {"compound_id": 3194841, "pref_name": "3-[(2-METHYL-3-FURYL)THIO]-BUTANAL", "inchikey": "KOVPWECWUZGDHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O2S/c1-7(3-5-10)12-9-4-6-11-8(9)2/h4-7H,3H2,1-2H3", "smiles": "CC1=C(C=CO1)SC(C)CC=O"}, {"compound_id": 3260452, "pref_name": "ZETIDOLINE", "inchikey": "AHDBQMJRRXVRDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClN3O/c1-16(2)11-18(12-16)6-7-19-8-9-20(15(19)21)14-5-3-4-13(17)10-14/h3-5,10H,6-9,11-12H2,1-2H3", "smiles": "CC1(C)CN(CCN2CCN(C2=O)c3cccc(Cl)c3)C1"}, {"compound_id": 3259241, "pref_name": "6A,7-DIHYDRO-3,4,6A,10-TETRAHYDROXYBENZ[B]INDENO[1,2-D]PYRAN-9(6H)-ONE", "inchikey": "HLUCICHZHWJHLL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2", "smiles": "O=C1C=C2C(C=C1O)=C3C=4C=CC(O)=C(O)C4OCC3(O)C2"}, {"compound_id": 3231034, "pref_name": "BENZYL[2-[[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "PXXCCMGFXWJIJS-UHFFFAOYSA-M", "inchi": "InChI=1/C25H29ClN5O2.ClH/c1-4-29(16-17-31(2,3)19-20-8-6-5-7-9-20)22-12-10-21(11-13-22)27-28-25-15-14-23(30(32)33)18-24(25)26;/h5-15,18H,4,16-17,19H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CC[N+](C)(C)CC=3C=CC=CC3)C(Cl)=C1"}, {"compound_id": 3244184, "pref_name": "(R)-PHENPROCOUMON", "inchikey": "DQDAYGNAKTZFIW-CYBMUJFWSA-N", "inchi": "InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3/t13-/m1/s1", "smiles": "CC[C@H](c1ccccc1)c1c(c2ccccc2oc1=O)O"}, {"compound_id": 3202840, "pref_name": "ASPARTIC ACID, N,N'-(2-METHYL-1,5-PENTANEDIYL)BIS-, 1,1',4,4'-TETRAETHYL ESTER", "inchikey": "IIXYXWPAODWTJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40N2O8/c1-6-29-19(25)13-17(21(27)31-8-3)23-12-10-11-16(5)15-24-18(22(28)32-9-4)14-20(26)30-7-2/h16-18,23-24H,6-15H2,1-5H3/t16-,17+,18+/m1/s1", "smiles": "CCOC(=O)CC(C(=O)OCC)NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC"}, {"compound_id": 3197403, "pref_name": "1,1-DIMETHYL-1-(PENTAFLUOROPHENYL)SILYLAMINE", "inchikey": "HFZOKRDZQKIDGD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8F5NSi/c1-15(2,14)8-6(12)4(10)3(9)5(11)7(8)13/h14H2,1-2H3", "smiles": "FC=1C(F)=C(F)C(=C(F)C1F)[Si](N)(C)C"}, {"compound_id": 3215699, "pref_name": "2-METHOXYETHYLAMINE", "inchikey": "ASUDFOJKTJLAIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3", "smiles": "COCCN"}, {"compound_id": 3212001, "pref_name": "PHOSPHONOTHIOIC ACID, O,O-DIETHYL ESTER", "inchikey": "KZRRLRUEAGCJRA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O2PS/c1-3-5-7(8)6-4-2/h3-4H2,1-2H3/q+1", "smiles": "CCO[P+](=S)OCC"}, {"compound_id": 3429083, "pref_name": "5,6-DIMETHOXY-2-(3-(PYRROLIDIN-1-YLMETHYL)PHENOXY)-2,3-DIHYDRO-1H-INDEN-1-ONE ", "inchikey": "NUMFIFAWUVMOKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25NO4/c1-25-19-11-16-12-21(22(24)18(16)13-20(19)26-2)27-17-7-5-6-15(10-17)14-23-8-3-4-9-23/h5-7,10-11,13,21H,3-4,8-9,12,14H2,1-2H3", "smiles": "COc1cc2CC(Oc3cccc(CN4CCCC4)c3)C(=O)c2cc1OC"}, {"compound_id": 3250298, "pref_name": "C.I. BASIC RED 9", "inchikey": "AFAIELJLZYUNPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2", "smiles": "Nc1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(N)cc1"}, {"compound_id": 3213589, "pref_name": "1-METHYL-2-(PROPAN-2-YL)BENZENE", "inchikey": "WWRCMNKATXZARA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3", "smiles": "c1cccc(c1C(C)C)C"}, {"compound_id": 3431092, "pref_name": "3-METHOXY-9H-PYRIDO[3,4-B]INDOLE", "inchikey": "UFGGNIMGPVLCJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O/c1-15-12-6-9-8-4-2-3-5-10(8)14-11(9)7-13-12/h2-7,14H,1H3", "smiles": "COc1cc2c(cn1)[nH]c3ccccc23"}, {"compound_id": 3255093, "pref_name": "CALCIUM 3-HYDROXY-4-[[1-(SULPHONATOMETHYL)-2-NAPHTHYL]AZO]-2-NAPHTHOATE", "inchikey": "XSEWRWVTXCZMMB-UHFFFAOYSA-L", "inchi": "InChI=1/C22H16N2O6S.Ca/c25-21-17(22(26)27)11-14-6-2-4-8-16(14)20(21)24-23-19-10-9-13-5-1-3-7-15(13)18(19)12-31(28,29)30;/h1-11,25H,12H2,(H,26,27)(H,28,29,30);/q;+2/p-2", "smiles": "[Ca+2].O=C([O-])C1=CC=2C=CC=CC2C(N=NC=3C=CC=4C=CC=CC4C3CS(=O)(=O)[O-])=C1O"}, {"compound_id": 3203111, "pref_name": "SULFAMIDE, N,N-DIMETHYL-N'-PHENYL-", "inchikey": "QCDQDISRALTLNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3", "smiles": "S(Nc1ccccc1)(N(C)C)(=O)=O"}, {"compound_id": 3194219, "pref_name": "4-HYDROXYPENTAN-2-ONE", "inchikey": "PCYZZYAEGNVNMH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O2/c1-4(6)3-5(2)7/h4,6H,3H2,1-2H3", "smiles": "O=C(C)CC(O)C"}, {"compound_id": 3204818, "pref_name": "NONAN-5-OL", "inchikey": "FCBBRODPXVPZAH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-3-5-7-9(10)8-6-4-2/h9-10H,3-8H2,1-2H3", "smiles": "OC(CCCC)CCCC"}, {"compound_id": 3454358, "pref_name": "N-ETHYL-N-(PYRIDIN-3-YLMETHYL)ETHANAMINE", "inchikey": "UEUUOSYQIZIXMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2/c1-3-12(4-2)9-10-6-5-7-11-8-10/h5-8H,3-4,9H2,1-2H3", "smiles": "CCN(CC)Cc1cccnc1"}, {"compound_id": 3258691, "pref_name": "ROBINETIN", "inchikey": "SOEDEYVDCDYMMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H", "smiles": "C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O"}, {"compound_id": 3427211, "pref_name": "E-METHYL CINNAMATE", "inchikey": "CCRCUPLGCSFEDV-BQYQJAHWSA-N", "inchi": "InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+", "smiles": "COC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3237014, "pref_name": "RACECADOTRIL", "inchikey": "ODUOJXZPIYUATO-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)", "smiles": "CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1"}, {"compound_id": 3257752, "pref_name": "SOLVENT YELLOW 29", "inchikey": "OOWDAVSZZOHOJT-ZVUQQYKTSA-N", "inchi": "InChI=1S/C44H52N4O2/c1-30-26-36(18-20-38(30)45-47-40-28-34(16-22-42(40)49)32-12-6-3-7-13-32)44(24-10-5-11-25-44)37-19-21-39(31(2)27-37)46-48-41-29-35(17-23-43(41)50)33-14-8-4-9-15-33/h16-23,26-29,32-33,45-46H,3-15,24-25H2,1-2H3/b47-40+,48-41+", "smiles": "Cc1cc(ccc1NN=C2C=C(C=CC2=O)C3CCCCC3)C4(CCCCC4)c5ccc(NN=C6C=C(C=CC6=O)C7CCCCC7)c(C)c5"}, {"compound_id": 3244960, "pref_name": "HEXAHYDRO-4,8-ETHANO-1H,3H-BENZO[1,2-C:4,5-C']DIFURAN-1,3,5,7-TETRONE", "inchikey": "SUMLPYDNRMNBMB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10O6/c13-9-5-3-1-2-4(7(5)11(15)17-9)8-6(3)10(14)18-12(8)16/h3-8H,1-2H2", "smiles": "O=C1OC(=O)C2C1C3CCC2C4C(=O)OC(=O)C43"}, {"compound_id": 3209903, "pref_name": "TP_1607", "inchikey": "BNEPIGXUGVCTIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H47O5P/c1-22(2)15-11-7-5-9-13-19-30-32(29,24-17-18-25(27)26(28)21-24)31-20-14-10-6-8-12-16-23(3)4/h17-18,21-23,27-28H,5-16,19-20H2,1-4H3", "smiles": "CC(C)CCCCCCCOP(=O)(OCCCCCCCC(C)C)c1ccc(O)c(O)c1"}, {"compound_id": 3456376, "pref_name": "6-OXONIMBIN", "inchikey": "LAXWNJMDLRRQNH-WVAPQMMJSA-N", "inchi": "InChI=1S/C28H32O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,23-24H,11-12H2,1-6H3/t16-,17-,18-,23+,24-,26-,27+,28-/m1/s1", "smiles": "COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C23)C)c4cocc4)C(=O)[C@H]5[C@@](C)(C=CC(=O)[C@]15C)C(=O)OC"}, {"compound_id": 3217652, "pref_name": "TRIISOTRIDECYL TRIMELLITATE", "inchikey": "IGQFKXMQIMEIJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C48H84O6/c1-40(2)31-25-19-13-7-10-16-22-28-36-52-46(49)43-34-35-44(47(50)53-37-29-23-17-11-8-14-20-26-32-41(3)4)45(39-43)48(51)54-38-30-24-18-12-9-15-21-27-33-42(5)6/h34-35,39-42H,7-33,36-38H2,1-6H3", "smiles": "CC(C)CCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCC(C)C)c(c1)C(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3261971, "pref_name": "DICLORAN", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2", "smiles": "Nc1c(Cl)cc(cc1Cl)N(=O)=O"}, {"compound_id": 3257502, "pref_name": "2,4,8,10-TETRAOXA-3,9-DIPHOSPHASPIRO[5.5]UNDECANE, 3,9-DIMETHYL-, 3,9-DIOXIDE", "inchikey": "ACRCGKKNPOZIPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O6P2/c1-14(8)10-3-7(4-11-14)5-12-15(2,9)13-6-7/h3-6H2,1-2H3/t7-,14-,15-/m0/s1", "smiles": "CP1(=O)OCC2(CO1)COP(=O)(C)OC2"}, {"compound_id": 3437791, "pref_name": "1-(NAPHTHALEN-2-YL)-3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE ", "inchikey": "CHKCKZJOXKQZMG-DHZHZOJOSA-N", "inchi": "InChI=1S/C22H20O4/c1-24-20-12-15(13-21(25-2)22(20)26-3)8-11-19(23)18-10-9-16-6-4-5-7-17(16)14-18/h4-14H,1-3H3/b11-8+", "smiles": "COc1cc(\\C=C\\C(=O)c2ccc3ccccc3c2)cc(OC)c1OC"}, {"compound_id": 3207787, "pref_name": "5-METHYLCYTIDINE", "inchikey": "ZAYHVCMSTBRABG-JXOAFFINSA-N", "inchi": "InChI=1/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)", "smiles": "O=C1N=C(N)C(=CN1C2OC(CO)C(O)C2O)C"}, {"compound_id": 3204403, "pref_name": "2-[[[[3-(ACRYLOYLOXY)-2,2-BIS[(ACRYLOYLOXY)METHYL]PROPOXY]METHYL(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)SILYL]OXY]METHYL]-2-[(ACRYLOYLOXY)METHYL]PROPANE-1,3-DIYL DIACRYLATE", "inchikey": "BNLPWLDLWVJTKW-UHFFFAOYSA-N", "inchi": "InChI=1/C37H41F13O14Si/c1-7-24(51)58-16-30(17-59-25(52)8-2,18-60-26(53)9-3)15-57-23-65(14-13-32(38,39)33(40,41)34(42,43)35(44,45)36(46,47)37(48,49)50)64-22-31(19-61-27(54)10-4,20-62-28(55)11-5)21-63-29(56)12-6/h7-12,65H,1-6,13-23H2", "smiles": "O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COC[SiH](OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C"}, {"compound_id": 3460621, "pref_name": "(E)-3-(4-CHLOROPHENYL)-1-(1H-PYRROL-2-YL)PROP-2-EN-1-ONE", "inchikey": "SPILORUZGXVCQU-VMPITWQZSA-N", "inchi": "InChI=1S/C13H10ClNO/c14-11-6-3-10(4-7-11)5-8-13(16)12-2-1-9-15-12/h1-9,15H/b8-5+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc[nH]2)cc1"}, {"compound_id": 3257904, "pref_name": "GNIDITRIN", "inchikey": "NEIGQRKMHFDLTK-YUPNYMRISA-N", "smiles": "CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C"}, {"compound_id": 3203928, "pref_name": "2-({4-[(2-CYANOETHYL)(ETHYL)AMINO]PHENYL}DIAZENYL)-5-NITROBENZONITRILE", "inchikey": "QEORVDCGZONWCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N6O2/c1-2-23(11-3-10-19)16-6-4-15(5-7-16)21-22-18-9-8-17(24(25)26)12-14(18)13-20/h4-9,12H,2-3,11H2,1H3/b22-21+", "smiles": "CCN(CCC#N)c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-]"}, {"compound_id": 3446443, "pref_name": "5-PHENYL-7-(PIPERIDIN-1-YL)-1,8-NAPHTHYRIDIN-2-OL", "inchikey": "VHXLJPWLMQZOCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O/c23-18-10-9-15-16(14-7-3-1-4-8-14)13-17(20-19(15)21-18)22-11-5-2-6-12-22/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,20,21,23)", "smiles": "Oc1ccc2c(cc(nc2n1)N3CCCCC3)c4ccccc4"}, {"compound_id": 3195006, "pref_name": "1-[[1-(4-ETHOXYPHENYL)-5-OXO-3-PYRROLIDINYL]CARBONYL]PIPERAZINE", "inchikey": "XLMRKHPACLFOLT-UHFFFAOYSA-N", "inchi": "InChI=1/C17H23N3O3/c1-2-23-15-5-3-14(4-6-15)20-12-13(11-16(20)21)17(22)19-9-7-18-8-10-19/h3-6,13,18H,2,7-12H2,1H3", "smiles": "O=C1N(C2=CC=C(OCC)C=C2)CC(C(=O)N3CCNCC3)C1"}, {"compound_id": 3235607, "pref_name": "BENZALDEHYDE, 2,4-DIHYDROXY-3-METHYL-", "inchikey": "AOPMHYFEQDBXPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O3/c1-5-7(10)3-2-6(4-9)8(5)11/h2-4,10-11H,1H3", "smiles": "Cc1c(O)ccc(C=O)c1O"}, {"compound_id": 3255417, "pref_name": "2-BROMO-1,3,7,8-TETRACHLORODIBENZODIOXIN", "inchikey": "RMJLHLVWECBHAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3BrCl4O2/c13-10-6(16)3-9-12(11(10)17)19-8-2-5(15)4(14)1-7(8)18-9/h1-3H", "smiles": "Clc1cc2Oc3cc(Cl)c(Br)c(Cl)c3Oc2cc1Cl"}, {"compound_id": 3451649, "pref_name": "(S)-3-(3-CHLOROPHENYL)-2-((2S,3S,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL)THIAZOLIDIN-4-ONE", "inchikey": "ALMXKFHVHSOQAJ-CYDRSHDDSA-N", "inchi": "InChI=1S/C14H16ClNO5S/c15-7-2-1-3-8(4-7)16-10(18)6-22-14(16)13-12(20)11(19)9(5-17)21-13/h1-4,9,11-14,17,19-20H,5-6H2/t9-,11-,12+,13+,14+/m1/s1", "smiles": "OC[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)[C@@H]2SCC(=O)N2c3cccc(Cl)c3"}, {"compound_id": 3259904, "pref_name": "PARAFLUTIZIDE", "inchikey": "JDCJFONQCRLHND-UHFFFAOYSA-N", "inchi": "InChI=1/C14H13ClFN3O4S2/c15-10-6-11-13(7-12(10)24(17,20)21)25(22,23)19-14(18-11)5-8-1-3-9(16)4-2-8/h1-4,6-7,14,18-19H,5H2,(H2,17,20,21)", "smiles": "O=S(=O)(N)C=1C=C2C(=CC1Cl)NC(NS2(=O)=O)CC3=CC=C(F)C=C3"}, {"compound_id": 3250308, "pref_name": "N-(2-AMINOETHYL)-N-OCTYLETHYLENEDIAMINE", "inchikey": "NAPBLZKQMLMWHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H29N3/c1-2-3-4-5-6-7-10-15(11-8-13)12-9-14/h2-14H2,1H3", "smiles": "CCCCCCCCN(CCN)CCN"}, {"compound_id": 3440560, "pref_name": "ISOTRICHODERMOL", "inchikey": "RHFHIDNYOKJWET-YTQIUSBHSA-N", "inchi": "InChI=1S/C16H24O3/c1-10-4-6-14(2)12(8-10)19-13-11(17)5-7-15(14,3)16(13)9-18-16/h8,11-13,17H,4-7,9H2,1-3H3/t11-,12-,13-,14+,15-,16-/m1/s1", "smiles": "CC1=C[C@H]2O[C@@H]3[C@H](O)CC[C@](C)([C@@]2(C)CC1)[C@@]34CO4"}, {"compound_id": 3223526, "pref_name": "N-(4-BROMO-2-(2-PYRIDYLCARBONYL)PHENYL)-2-CHLOROACETAMIDE", "inchikey": "LYISZEZBKBGONS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10BrClN2O2/c15-9-4-5-11(18-13(19)8-16)10(7-9)14(20)12-3-1-2-6-17-12/h1-7H,8H2,(H,18,19)", "smiles": "ClCC(=O)Nc1c(cc(Br)cc1)C(=O)c1ncccc1"}, {"compound_id": 3451767, "pref_name": "3,3'-(3,3'-METHYLENEBIS(3,1-PHENYLENE)BIS(AZAN-1-YL-1-YLIDENE))BIS(5-FLUOROINDOLIN-2-ONE)", "inchikey": "LGRARTDGAIZGLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H18F2N4O2/c30-18-7-9-24-22(14-18)26(28(36)34-24)32-20-5-1-3-16(12-20)11-17-4-2-6-21(13-17)33-27-23-15-19(31)8-10-25(23)35-29(27)37/h1-10,12-15H,11H2,(H,32,34,36)(H,33,35,37)", "smiles": "Fc1ccc2NC(=O)\\C(=N\\c3cccc(Cc4cccc(c4)\\N=C/5\\C(=O)Nc6ccc(F)cc56)c3)\\c2c1"}, {"compound_id": 3197512, "pref_name": "BENZAMIDE, 2-CYANO-", "inchikey": "STQPCKPKAIRSEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6N2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H2,10,11)", "smiles": "NC(=O)c1c(cccc1)C#N"}, {"compound_id": 3211463, "pref_name": "ACETAMIDE, N-CYCLOHEXYL-2-PHENYL-", "inchikey": "ZFEBPJQSSNUJGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H19NO/c16-14(11-12-7-3-1-4-8-12)15-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,15,16)", "smiles": "O=C(Cc1ccccc1)NC1CCCCC1"}, {"compound_id": 2324117, "pref_name": "BUPRENORPHINE", "inchikey": "RMRJXGBAOAMLHD-CTAPUXPBSA-N", "inchi": "InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1", "smiles": "CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5"}, {"compound_id": 3435758, "pref_name": "N-(3-BROMOPHENYL)-2-METHYL-3-NITROBENZAMIDE", "inchikey": "YGZFJEKSLROESA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11BrN2O3/c1-9-12(6-3-7-13(9)17(19)20)14(18)16-11-5-2-4-10(15)8-11/h2-8H,1H3,(H,16,18)", "smiles": "Cc1c(cccc1[N+](=O)[O-])C(=O)Nc2cccc(Br)c2"}, {"compound_id": 3199693, "pref_name": "ADIPOYL DICHLORIDE", "inchikey": "PWAXUOGZOSVGBO-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8Cl2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2", "smiles": "O=C(Cl)CCCCC(=O)Cl"}, {"compound_id": 3439965, "pref_name": "4-BUTYL-1-(3-HYDROXYPHENYL)[1,2,4]TRIAZOLO[4,3-A]QUINAZOLIN-5(4H)-ONE", "inchikey": "LCDHFLNWGPDARW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N4O2/c1-2-3-11-22-18(25)15-9-4-5-10-16(15)23-17(20-21-19(22)23)13-7-6-8-14(24)12-13/h4-10,12,24H,2-3,11H2,1H3", "smiles": "CCCCN1C(=O)c2ccccc2n3c1nnc3c4cccc(O)c4"}, {"compound_id": 3452141, "pref_name": "(R)-2-BUTYL-N4-HYDROXY-N1-[(S)-2-METHYL-1-[4-(P-TOLYLCARBAMOYL)OXAZOL-2-YL]PROPYL]SUCCINAMIDE", "inchikey": "COLVWYKWNHQYPI-UZLBHIALSA-N", "inchi": "InChI=1S/C23H32N4O5/c1-5-6-7-16(12-19(28)27-31)21(29)26-20(14(2)3)23-25-18(13-32-23)22(30)24-17-10-8-15(4)9-11-17/h8-11,13-14,16,20,31H,5-7,12H2,1-4H3,(H,24,30)(H,26,29)(H,27,28)/t16-,20+/m1/s1", "smiles": "CCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)c1occ(n1)C(=O)Nc2ccc(C)cc2"}, {"compound_id": 3261021, "pref_name": "2-BUTENE, 2,3-DIBROMO-", "inchikey": "SDEHPRGMSHJNMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6Br2/c1-3(5)4(2)6/h1-2H3/b4-3+", "smiles": "C/C(=C(/C)Br)/Br"}, {"compound_id": 3193439, "pref_name": "3-(TRIETHOXYSILYL)PROPYL PROP-2-ENOATE", "inchikey": "XDQWJFXZTAWJST-UHFFFAOYSA-N", "smiles": "C(C=C)(=O)OCCC[Si](OCC)(OCC)OCC"}, {"compound_id": 2319093, "pref_name": "FLUOCORTOLONE", "inchikey": "GAKMQHDJQHZUTJ-ULHLPKEOSA-N", "inchi": "InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO"}, {"compound_id": 3447460, "pref_name": "2-NITROIMINO-1-[{(5-METHYL)TETRAHYDRO-3-FURYL}-METHYL]HEXAHYDROPYRIMIDINE", "inchikey": "AEWVTNDTWXPXET-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18N4O3/c1-8-5-9(7-17-8)6-13-4-2-3-11-10(13)12-14(15)16/h8-9H,2-7H2,1H3,(H,11,12)", "smiles": "CC1CC(CN2CCCN/C/2=N\\[N+](=O)[O-])CO1"}, {"compound_id": 3438424, "pref_name": "2-PHENYL-1-(PROPYL-2-YNYL)-1H-INDOLE-3YL)METHYLENE)SEMICARBAZONE", "inchikey": "LVTDBWGCKYPXCC-FYJGNVAPSA-N", "inchi": "InChI=1S/C19H16N4O/c1-2-12-23-17-11-7-6-10-15(17)16(13-21-22-19(20)24)18(23)14-8-4-3-5-9-14/h1,3-11,13H,12H2,(H3,20,22,24)/b21-13+", "smiles": "NC(=O)N\\N=C\\c1c(c2ccccc2)n(CC#C)c3ccccc13"}, {"compound_id": 3260969, "pref_name": "2,5,8,11,14-PENTAOXAPENTADECANE", "inchikey": "ZUHZGEOKBKGPSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3", "smiles": "COCCOCCOCCOCCOC"}, {"compound_id": 3236288, "pref_name": "5,7-DIBROMO-2-(5-BROMO-7-CHLORO-1,3-DIHYDRO-3-OXO-2H-INDOL-2-YLIDENE)-1,2-DIHYDRO-3H-INDOL-3-ONE", "inchikey": "YEUQCDIVCHYPQM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H6Br3ClN2O2/c17-5-1-7-11(9(19)3-5)21-13(15(7)23)14-16(24)8-2-6(18)4-10(20)12(8)22-14/h1-4,13,21H", "smiles": "Clc1cc(Br)cc2C(=O)/C(Nc12)=C/3Nc4c(Br)cc(Br)cc4C3=O;Clc1cc(Br)cc2C(=O)C(Nc12)=C1Nc2c(cc(Br)cc2Br)C1=O"}, {"compound_id": 3439136, "pref_name": "2-AMINO-4-(COUMARIN-3YL)-6-(2-METHOXYPHENYL)PYRIMIDINE", "inchikey": "LEWJGQDFGDNUHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15N3O3/c1-25-18-9-5-3-7-13(18)15-11-16(23-20(21)22-15)14-10-12-6-2-4-8-17(12)26-19(14)24/h2-11H,1H3,(H2,21,22,23)", "smiles": "COc1ccccc1c2cc(nc(N)n2)C3=Cc4ccccc4OC3=O"}, {"compound_id": 3196567, "pref_name": "1-[(Z)-[5-(4-CHLOROPHENYL)FURAN-2-YL]METHYLIDENEAMINO]-3-[4-(4-METHYL-4-OXIDOPIPERAZIN-4-IUM-1-YL)BUTYL]IMIDAZOLIDINE-2,4-DIONE", "inchikey": "MPNDCLYKZVILKH-PCLIKHOPSA-N", "inchi": "InChI=1S/C23H28ClN5O4/c1-29(32)14-12-26(13-15-29)10-2-3-11-27-22(30)17-28(23(27)31)25-16-20-8-9-21(33-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16+", "smiles": "CN1(=O)CCN(CCCCN2C(=O)CN(C2=O)/N=C/c2ccc(c3ccc(cc3)Cl)o2)CC1"}, {"compound_id": 3249977, "pref_name": "4,5,6,7-TETRABROMO-1,1,3-TRIMETHYL-3-(2,3,4,5-TETRABROMOPHENYL)-2,3-DIHYDRO-1H-INDENE", "inchikey": "MVUXOUVWNWWKOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Br8/c1-17(2)5-18(3,6-4-7(19)11(21)14(24)10(6)20)9-8(17)12(22)15(25)16(26)13(9)23/h4H,5H2,1-3H3", "smiles": "CC1(C)CC(C)(c2c1c(Br)c(Br)c(Br)c2Br)c1cc(Br)c(Br)c(Br)c1Br"}, {"compound_id": 2321338, "pref_name": "CLORAZEPIC ACID", "inchikey": "XDDJGVMJFWAHJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)", "smiles": "O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O"}, {"compound_id": 3445424, "pref_name": "4-BROMO-5-(3-(4-BROMOPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)-3-HYDROXYFURAN-2(5H)-ONE", "inchikey": "QENDVUIVHWBMIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Br2N2O3/c20-12-8-6-11(7-9-12)16-14(18-15(21)17(24)19(25)26-18)10-23(22-16)13-4-2-1-3-5-13/h1-10,18,24H", "smiles": "OC1=C(Br)C(OC1=O)c2cn(nc2c3ccc(Br)cc3)c4ccccc4"}, {"compound_id": 3223744, "pref_name": "2-PHENYLBUTYRIC ACID", "inchikey": "OFJWFSNDPCAWDK-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)", "smiles": "O=C(O)C(C=1C=CC=CC1)CC"}, {"compound_id": 3436834, "pref_name": "N-HYDROXY-10-OXO-10-PHENYLDECANAMIDE", "inchikey": "JRIPAAMPLJUGAG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23NO3/c18-15(14-10-6-5-7-11-14)12-8-3-1-2-4-9-13-16(19)17-20/h5-7,10-11,20H,1-4,8-9,12-13H2,(H,17,19)", "smiles": "ONC(=O)CCCCCCCCC(=O)c1ccccc1"}, {"compound_id": 3245827, "pref_name": "OCTAHYDRO-4,7-METHANO-1H-INDENE-1-METHANOL", "inchikey": "YAQCYZLLBMLGOB-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c12-6-9-3-4-10-7-1-2-8(5-7)11(9)10/h7-12H,1-6H2", "smiles": "OCC1CCC2C3CCC(C3)C12"}, {"compound_id": 3219345, "pref_name": "5H-BENZO(B)CARBAZOLE", "inchikey": "ROEOVWIEALGNLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11N/c1-2-6-12-10-16-14(9-11(12)5-1)13-7-3-4-8-15(13)17-16/h1-10,17H", "smiles": "[nH]1c2c(cccc2)c2c1cc1ccccc1c2"}, {"compound_id": 2126607, "pref_name": "EPELSIBAN", "inchikey": "UWHCWRQFNKUYCG-QUZACWSFSA-N", "inchi": "InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)/t18-,25+,26+,27+/m0/s1", "smiles": "CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C"}, {"compound_id": 3230803, "pref_name": "BIS[4-[(3-SULPHOPHENYL)AZO]NAPHTHALENE-1-DIAZONIUM] SULPHATE", "inchikey": "ILZDMJTXWHOGOU-UHFFFAOYSA-N", "inchi": "InChI=1/2C16H10N4O3S.H2O4S/c2*17-18-15-8-9-16(14-7-2-1-6-13(14)15)20-19-11-4-3-5-12(10-11)24(21,22)23;1-5(2,3)4/h2*1-10H;(H2,1,2,3,4)", "smiles": "[O-]S([O-])(=O)=O.OS(=O)(=O)c3cccc(N=Nc2ccc([N+]#N)c1ccccc12)c3.OS(=O)(=O)c3cccc(N=Nc1ccc([N+]#N)c2ccccc12)c3"}, {"compound_id": 3217198, "pref_name": "2-(TERT-BUTYL)-3-METHYL-2-BUTEN-1-OL", "inchikey": "SLNIZIFYEXEDLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O/c1-7(2)8(6-10)9(3,4)5/h10H,6H2,1-5H3", "smiles": "CC(=C(CO)C(C)(C)C)C"}, {"compound_id": 3213107, "pref_name": "SODIUM 5-FORMYL-2-HYDROXYBENZENESULPHONATE", "inchikey": "CNVCGMBBAQAAIU-UHFFFAOYSA-M", "inchi": "InChI=1/C7H6O5S.Na/c8-4-5-1-2-6(9)7(3-5)13(10,11)12;/h1-4,9H,(H,10,11,12);/q;+1/p-1", "smiles": "[Na+].O=CC1=CC=C(O)C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3216339, "pref_name": "HYGROMYCIN A", "inchikey": "YQYJSBFKSSDGFO-IIHALWDASA-N", "inchi": "InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14+,15-,16-,17+,18+,19-,20+,21-,23-/m1/s1", "smiles": "CC(=O)[C@H]1O[C@@H](Oc2ccc(C=C(/C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3213852, "pref_name": "ETHANONE, 2-CHLORO-1-(2,3,4-TRIHYDROXYPHENYL)-", "inchikey": "UTPCCKXIPAMQDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO4/c9-3-6(11)4-1-2-5(10)8(13)7(4)12/h1-2,10,12-13H,3H2", "smiles": "Oc1c(O)c(O)c(cc1)C(=O)CCl"}, {"compound_id": 3439482, "pref_name": "9-HYDROXY-9-MORPHOLIN-4-YL-6,7,9,9A-TETRAHYDRO-3HPYRIMIDO[5,4-A]PYRROLIZIN-4(5H)-ONE", "inchikey": "AVJVDZLVVKPJRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4O3/c18-12-10-9-2-1-3-17(9)13(19,11(10)14-8-15-12)16-4-6-20-7-5-16/h8,11,19H,1-7H2,(H,14,15,18)", "smiles": "OC1(C2N=CNC(=O)C2=C3CCCN13)N4CCOCC4"}, {"compound_id": 3214136, "pref_name": "BENZOIC ACID, 4-METHYL-3-NITRO-, METHYL ESTER", "inchikey": "YFPBHPCMYFCRKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-6-3-4-7(9(11)14-2)5-8(6)10(12)13/h3-5H,1-2H3", "smiles": "COC(=O)c1cc(c(C)cc1)[N+](=O)[O-]"}, {"compound_id": 3435397, "pref_name": "N-TERT-BUTYL-N'-(3-CHLOROBENZOYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "DNRIRVZULUYCIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17ClN4O2S/c1-9-12(23-19-17-9)14(22)20(15(2,3)4)18-13(21)10-6-5-7-11(16)8-10/h5-8H,1-4H3,(H,18,21)", "smiles": "Cc1nnsc1C(=O)N(NC(=O)c2cccc(Cl)c2)C(C)(C)C"}, {"compound_id": 3241257, "pref_name": "4-BROMO-2-CHLOROBENZOIC ACID", "inchikey": "JAVZWSOFJKYSDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4BrClO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)", "smiles": "OC(=O)c1c(Cl)cc(Br)cc1"}, {"compound_id": 3206073, "pref_name": "2-CHLORO-N,N-DIMETHYLACETOACETAMIDE", "inchikey": "DUKFVQOOMKTADZ-ZGCWVLQWSA-N", "inchi": "InChI=1S/C20H15N3O5/c1-13-9-11-15(12-10-13)22-19(25)16(18(24)21-20(22)26)7-4-6-14-5-2-3-8-17(14)23(27)28/h2-12H,1H3,(H,21,24,26)/b6-4+,16-7-", "smiles": "Cc1ccc(cc1)N1C(=O)NC(=O)C(=CC=Cc2ccccc2[N+]([O-])=O)C1=O"}, {"compound_id": 3254963, "pref_name": "TRICHLOROBENZYL ALCOHOL", "inchikey": "JBPHHMDTDHMBQN-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5Cl3O/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2,11H,3H2", "smiles": "ClC1=CC=C(C(Cl)=C1Cl)CO"}, {"compound_id": 3241491, "pref_name": "SOLASULFONE", "inchikey": "WAGUNVVOQBKLDL-UHFFFAOYSA-J", "inchi": "InChI=1/C30H32N2O14S5.4Na/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22;;;;/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C(NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(CC(C=3C=CC=CC3)S(=O)(=O)[O-])S(=O)(=O)[O-])CC(C=4C=CC=CC4)S(=O)(=O)[O-]"}, {"compound_id": 3204492, "pref_name": "BENSULFURON-METHYL", "inchikey": "XMQFTWRPUQYINF-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)", "smiles": "COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1"}, {"compound_id": 3219379, "pref_name": "DIMETHYL ACETYLSUCCINATE", "inchikey": "XREKLQOUFWBSFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3", "smiles": "COC(=O)CC(C(C)=O)C(=O)OC"}, {"compound_id": 3198892, "pref_name": "4-((4-HYDROXYPHENYL)(4-HYDROXY-M-TOLYL)METHYLENE)CYCLOHEXA-2,5-DIEN-1-ONE, SODIUM SALT", "inchikey": "KEUMVQPFAKZHTG-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H16O3.Na/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21,23H,1H3;/q;+1/p-1", "smiles": "[Na+].CC1=C([O-])C=CC(=C1)C(C1=CC=C(O)C=C1)=C1C=CC(=O)C=C1"}, {"compound_id": 3439116, "pref_name": "1-(2,4-DIMETHOXYPHENYL)-2-PHENYL ETHANONE", "inchikey": "FZQWTUPLZQFOCN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16O3/c1-18-13-8-9-14(16(11-13)19-2)15(17)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3", "smiles": "COc1ccc(C(=O)Cc2ccccc2)c(OC)c1"}, {"compound_id": 3438256, "pref_name": "2-(N-PHENYL)-1,3,2-OXAZAPHOSPHORINANE-2-OXIDE", "inchikey": "QTFNRIQXIUESFJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N2O2P/c12-14(10-7-4-8-13-14)11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,10,11,12)", "smiles": "O=P1(Nc2ccccc2)NCCCO1"}, {"compound_id": 3248023, "pref_name": "CONSOLIDINE", "inchikey": "PABNTGUVPKRNRM-JOPURWDVSA-N", "smiles": "CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)OC)O)O)O)COC"}, {"compound_id": 3224945, "pref_name": "1,1'-(1,3-PHENYLENEDIOXY)BIS(3-(2-(PROP-2-ENYL)PHENOXY)PROPAN-2-OL)", "inchikey": "BXCXZWPOMVONJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H34O6/c1-3-10-23-12-5-7-16-29(23)35-21-25(31)19-33-27-14-9-15-28(18-27)34-20-26(32)22-36-30-17-8-6-13-24(30)11-4-2/h3-9,12-18,25-26,31-32H,1-2,10-11,19-22H2", "smiles": "OC(COc1cccc(OCC(O)COc2ccccc2CC=C)c1)COc1ccccc1CC=C"}, {"compound_id": 3204992, "pref_name": "1-METHYL-3-PHENYLPIPERIDINE", "inchikey": "AVIAGAGHRPKXCE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17N/c1-13-9-5-8-12(10-13)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3", "smiles": "C=1C=CC(=CC1)C2CN(C)CCC2"}, {"compound_id": 3434243, "pref_name": "2-(4-CHLORO-3-NITROPHENYL)-5-(ETHYLSULFONYL)-1,3,4-OXADIAZOLE", "inchikey": "SLIRITISJLFWQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8ClN3O5S/c1-2-20(17,18)10-13-12-9(19-10)6-3-4-7(11)8(5-6)14(15)16/h3-5H,2H2,1H3", "smiles": "CCS(=O)(=O)c1oc(nn1)c2ccc(Cl)c(c2)[N+](=O)[O-]"}, {"compound_id": 3257494, "pref_name": "N-DEMETHYLLYSERGIC ACID DIETHYLAMIDE", "inchikey": "SUXLVXOMPKZBOV-CXAGYDPISA-N", "inchi": "InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1", "smiles": "CCN(C(=O)[C@H]1CN[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC"}, {"compound_id": 3452049, "pref_name": "4,6-DIACETYL-1,3-DI(2-METHOXYPHENYLCARBONYLOXY)BENZENE", "inchikey": "BTJOKGDOCCEGER-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H22O8/c1-15(27)19-13-20(16(2)28)24(34-26(30)18-10-6-8-12-22(18)32-4)14-23(19)33-25(29)17-9-5-7-11-21(17)31-3/h5-14H,1-4H3", "smiles": "COc1ccccc1C(=O)Oc2cc(OC(=O)c3ccccc3OC)c(cc2C(=O)C)C(=O)C"}, {"compound_id": 3246800, "pref_name": "3A,11,11A,14-TETRAHYDROXY-9,13A,15A-TRIMETHYL-1-(5-OXO-2,5-DIHYDROFURAN-3-YL)OCTADECAHYDRO-7AH-CYCLOPENTA[7,8]OXIRENO[8A,9]PHENANTHRO[2,3-B]PYRANO[3,2-E][1,4]DIOXIN-15(1H)-ONE (ERIOCARPIN)", "inchikey": "FKJNCBGJYUAKQQ-MBVMSADQSA-N", "inchi": "InChI=1S/C29H38O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-19,21-22,24,30,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1", "smiles": "C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O)O"}, {"compound_id": 3226902, "pref_name": "N-BENZYLXYLYLAMINE HYDROCHLORIDE", "inchikey": "ZZLZZLXNQDYECV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N/c1-12-7-6-10-15(13(12)2)16-11-14-8-4-3-5-9-14/h3-10,16H,11H2,1-2H3", "smiles": "[H+].[Cl-].Cc1cccc(NCc2ccccc2)c1C"}, {"compound_id": 3220093, "pref_name": "1,4,7,10-TETRA-P-TOSYL-1,4,7,10-TETRAAZACYCLODODECANE", "inchikey": "SKTWVKMQYXXWNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H44N4O8S4/c1-29-5-13-33(14-6-29)49(41,42)37-21-23-38(50(43,44)34-15-7-30(2)8-16-34)25-27-40(52(47,48)36-19-11-32(4)12-20-36)28-26-39(24-22-37)51(45,46)35-17-9-31(3)10-18-35/h5-20H,21-28H2,1-4H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)N1CCN(CCN(CCN(CC1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 2125533, "pref_name": "TRIMETHAPHAN CAMSYLATE", "inchikey": "HALWUDBBYKMYPW-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-6,8-11,19-21H,7,12-16H2;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1", "smiles": "CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1"}, {"compound_id": 3436776, "pref_name": "2,6-BIS(4-ACETOXY-3-METHOXYBENZYLIDENE)CYCLOHEXANONE", "inchikey": "WROJUEGTSKCTGN-ZIOPAAQOSA-N", "inchi": "InChI=1S/C26H26O7/c1-16(27)32-22-10-8-18(14-24(22)30-3)12-20-6-5-7-21(26(20)29)13-19-9-11-23(33-17(2)28)25(15-19)31-4/h8-15H,5-7H2,1-4H3/b20-12+,21-13+", "smiles": "COc1cc(\\C=C\\2/CCC\\C(=C/c3ccc(OC(=O)C)c(OC)c3)\\C2=O)ccc1OC(=O)C"}, {"compound_id": 3211872, "pref_name": "NONANOIC ACID, 2-BUTOXYETHYL ESTER", "inchikey": "XHYOMWNQYADXSZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O3/c1-3-5-7-8-9-10-11-15(16)18-14-13-17-12-6-4-2/h3-14H2,1-2H3", "smiles": "CCCCCCCCC(=O)OCCOCCCC"}, {"compound_id": 3250653, "pref_name": "5-(BENZYLTHIO)-1H-TETRAZOLE", "inchikey": "GXGKKIPUFAHZIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4S/c1-2-4-7(5-3-1)6-13-8-9-11-12-10-8/h1-5H,6H2,(H,9,10,11,12)", "smiles": "C(Sc1n[nH]nn1)c2ccccc2"}, {"compound_id": 3457750, "pref_name": "1'-((5-CHLOROTHIOPHEN-2-YL)METHYL)-5,6-DIMETHOXY-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-ONE", "inchikey": "UPWKPDDBARPPBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClNO4S/c1-26-18-9-15-17(10-19(18)27-2)28-12-22(15)14-5-3-4-6-16(14)24(21(22)25)11-13-7-8-20(23)29-13/h3-10H,11-12H2,1-2H3", "smiles": "COc1cc2OCC3(C(=O)N(Cc4ccc(Cl)s4)c5ccccc35)c2cc1OC"}, {"compound_id": 3216695, "pref_name": "FILIPIN", "inchikey": "IMQSIXYSKPIGPD-LBJRRWSHSA-N", "inchi": "InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/t24-,25+,26-,27+,28-,29+,30+,31-,32+,33+,34-/m1/s1", "smiles": "CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)/C(=C/C=C/C=C/C=C/C=C/[C@H](O)[C@@H](C)OC1=O)C"}, {"compound_id": 3456226, "pref_name": "PHENYL DIMETHYLCARBAMATE", "inchikey": "MYOHNZJKOAODMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-10(2)9(11)12-8-6-4-3-5-7-8/h3-7H,1-2H3", "smiles": "CN(C)C(=O)Oc1ccccc1"}, {"compound_id": 3214912, "pref_name": "4-CHLOROPHENYLUREA", "inchikey": "RECCURWJDVZHIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)", "smiles": "NC(=O)Nc1ccc(Cl)cc1"}, {"compound_id": 3208384, "pref_name": "2-(1,1,2,2-TETRAFLUOROETHOXY)BENZOIC ACID", "inchikey": "SKLLNTQHBPZMDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6F4O3/c10-8(11)9(12,13)16-6-4-2-1-3-5(6)7(14)15/h1-4,8H,(H,14,15)", "smiles": "OC(=O)C1=CC=CC=C1OC(F)(F)C(F)F"}, {"compound_id": 3428957, "pref_name": "5-(2,5-DIHYDRO-1H-PYRROL-1-YL)-2,3-DIMETHYLCYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "NIGRNMMNETWVNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c1-8-9(2)12(15)10(7-11(8)14)13-5-3-4-6-13/h3-4,7H,5-6H2,1-2H3", "smiles": "CC1=C(C)C(=O)C(=CC1=O)N2CC=CC2"}, {"compound_id": 3258296, "pref_name": "ETHYLENEBIS(DIPHENYLARSINE)", "inchikey": "PZEXNMSXAVGEAP-UHFFFAOYSA-N", "inchi": "InChI=1/C26H24As2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2", "smiles": "C(C[As](c1ccccc1)c2ccccc2)[As](c3ccccc3)c4ccccc4"}, {"compound_id": 3245230, "pref_name": "3,4-DICHLOROPHENYLUREA", "inchikey": "CYESCLHCWJKRKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)", "smiles": "c1(cc(c(Cl)cc1)Cl)NC(N)=O"}, {"compound_id": 3208006, "pref_name": "4-AMINOBENZOYL-5-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID", "inchikey": "JNRFRKCZCWQHPS-UHFFFAOYSA-N", "inchi": "InChI=1/C17H13NO8S2/c18-14-4-2-1-3-12(14)17(20)13-7-10(27(21,22)23)5-9-6-11(28(24,25)26)8-15(19)16(9)13/h1-8,19H,18H2,(H,21,22,23)(H,24,25,26)", "smiles": "O=C(C=1C=CC=CC1N)C=2C=C(C=C3C=C(C=C(O)C32)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3197488, "pref_name": "PHOSPHORODICHLORIDIC ACID, 3-BROMO-2-(BROMOMETHYL)-2-(CHLOROMETHYL)PROPYL ESTER", "inchikey": "DGNNHZCRJJDYIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8Br2Cl3O2P/c6-1-5(2-7,3-8)4-12-13(9,10)11/h1-4H2", "smiles": "ClCC(CBr)(CBr)COP(=O)(Cl)Cl"}, {"compound_id": 3230378, "pref_name": "ETHYL 2,3,6,6-TETRAMETHYLCYCLOHEX-2-ENE-1-CARBOXYLATE", "inchikey": "GUAPMIRFNRZYFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c1-6-15-12(14)11-10(3)9(2)7-8-13(11,4)5/h11H,6-8H2,1-5H3", "smiles": "CCOC(=O)C1C(=C(C)CCC1(C)C)C"}, {"compound_id": 2324746, "pref_name": "RINTODESTRANT", "inchikey": "KOAITBOFZOEDOC-BJMVGYQFSA-N", "inchi": "InChI=1S/C26H19FO5S/c1-14-11-17(27)12-15(2)23(14)24(31)26-25(20-9-6-18(28)13-21(20)33-26)32-19-7-3-16(4-8-19)5-10-22(29)30/h3-13,28H,1-2H3,(H,29,30)/b10-5+", "smiles": "Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1"}, {"compound_id": 3444124, "pref_name": "2-((4-(2-(4-METHOXYBENZYLIDENE)HYDRAZINECARBONYL)PHENYL)CARBAMOYL)-BENZOIC ACID", "inchikey": "SRRHDYSCIGEMSU-ZVHZXABRSA-N", "inchi": "InChI=1S/C23H19N3O5/c1-31-18-12-6-15(7-13-18)14-24-26-21(27)16-8-10-17(11-9-16)25-22(28)19-4-2-3-5-20(19)23(29)30/h2-14H,1H3,(H,25,28)(H,26,27)(H,29,30)/b24-14+", "smiles": "COc1ccc(\\C=N\\NC(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1"}, {"compound_id": 3455619, "pref_name": "5-(3-GERANYLOXYPHENYL)-1-ISOBUTYLIMIDAZOLE", "inchikey": "HBEASKRNXAZYJQ-UDWIEESQSA-N", "inchi": "InChI=1S/C23H32N2O/c1-18(2)8-6-9-20(5)12-13-26-22-11-7-10-21(14-22)23-15-24-17-25(23)16-19(3)4/h7-8,10-12,14-15,17,19H,6,9,13,16H2,1-5H3/b20-12+", "smiles": "CC(C)Cn1cncc1c2cccc(OC\\C=C(/C)\\CCC=C(C)C)c2"}, {"compound_id": 3229396, "pref_name": "1-(5,5-DIMETHYL-1-CYCLOHEXEN-1-YL)PENT-4-EN-1-ONE", "inchikey": "OEVIJAZJVZDBQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-4-5-8-12(14)11-7-6-9-13(2,3)10-11/h4,7H,1,5-6,8-10H2,2-3H3", "smiles": "CC1(C)CCC=C(C1)C(=O)CCC=C"}, {"compound_id": 3258469, "pref_name": "(\u00b1)-(1A,2\u00df,5A)-5-METHYL-2-(1-METHYLVINYL)CYCLOHEXAN-1-OL", "inchikey": "ZYTMANIQRDEHIO-KXUCPTDWSA-N", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1", "smiles": "C[C@@H]1CC[C@H]([C@H](O)C1)C(C)=C"}, {"compound_id": 3205914, "pref_name": "TONALIDE", "inchikey": "DNRJTBAOUJJKDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3", "smiles": "CC1CC(C)(C)c2cc(C(C)=O)c(C)cc2C1(C)C"}, {"compound_id": 3208334, "pref_name": "2-BUTEN-1-OL, 2-METHYL-", "inchikey": "NEJDKFPXHQRVMV-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3", "smiles": "CC(=CC)CO"}, {"compound_id": 3215610, "pref_name": "STROPHANTHIDIN", "inchikey": "ODJLBQGVINUMMR-HZXDTFASSA-N", "inchi": "InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1", "smiles": "C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O"}, {"compound_id": 3193816, "pref_name": "DIBROMOCHLORONITROMETHANE", "inchikey": "TWDGXJVDOONOHS-UHFFFAOYSA-N", "inchi": "InChI=1S/CBr2ClNO2/c2-1(3,4)5(6)7", "smiles": "[O-][N+](=O)C(Cl)(Br)Br"}, {"compound_id": 2125870, "pref_name": "ATORVASTATIN", "inchikey": "XUKUURHRXDUEBC-KAYWLYCHSA-N", "inchi": "InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1", "smiles": "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O"}, {"compound_id": 3431621, "pref_name": "RAC-1-{3-[4-(3-CHLOROPHENYL)PIPERAZIN-1-YL]PROPYL}-2',3'-DIHYDROSPIRO[IMIDAZOLIDINE-4,1'-INDENE]-2,5-DIONE ", "inchikey": "IARDVIOHDKSEPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27ClN4O2/c25-19-6-3-7-20(17-19)28-15-13-27(14-16-28)11-4-12-29-22(30)24(26-23(29)31)10-9-18-5-1-2-8-21(18)24/h1-3,5-8,17H,4,9-16H2,(H,26,31)", "smiles": "Clc1cccc(c1)N2CCN(CCCN3C(=O)NC4(CCc5ccccc45)C3=O)CC2"}, {"compound_id": 3238687, "pref_name": "2-METHYL-N-(2-METHYL-5-(((1,3-BIS((PERFLUORO-9-METHYLDECYL)ETHYLTHIO)-2-PROPOXY)CARBONYL)AMINO)PHENYL)-1-AZIRIDINECARBOXAMIDE", "inchikey": "KGMRHDNQVLRBQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H27F46N3O3S2/c1-13-3-4-15(9-17(13)89-18(91)90-10-14(90)2)88-19(92)93-16(11-94-7-5-20(42,43)24(48,49)28(56,57)32(64,65)36(72,73)34(68,69)30(60,61)26(52,53)22(46,38(76,77)78)39(79,80)81)12-95-8-6-21(44,45)25(50,51)29(58,59)33(66,67)37(74,75)35(70,71)31(62,63)27(54,55)23(47,40(82,83)84)41(85,86)87/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,88,92)(H,89,91)", "smiles": "CC1CN1C(=O)NC1=C(C)C=CC(NC(=O)OC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)=C1"}, {"compound_id": 3216290, "pref_name": "4,5-DIHYDRO-5-OXO-1-PHENYL-4-[[4-(PHENYLAZO)PHENYL]AZO]-1H-PYRAZOLE-3-CARBOXAMIDE", "inchikey": "JPOGZXYYWANLQL-UHFFFAOYSA-N", "inchi": "InChI=1/C22H17N7O2/c23-21(30)19-20(22(31)29(28-19)18-9-5-2-6-10-18)27-26-17-13-11-16(12-14-17)25-24-15-7-3-1-4-8-15/h1-14,20H,(H2,23,30)", "smiles": "O=C(N)C1=NN(C(=O)C1N=NC2=CC=C(N=NC=3C=CC=CC3)C=C2)C=4C=CC=CC4"}, {"compound_id": 3204471, "pref_name": "1-(1-NAPHTHYL)ETHYL ISOCYANATE", "inchikey": "GONOHGQPZFXJOJ-SNVBAGLBSA-N", "inchi": "InChI=1S/C13H11NO/c1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3/t10-/m1/s1", "smiles": "C[C@@H](N=C=O)c1cccc2ccccc12"}, {"compound_id": 3212367, "pref_name": "2-AMINO-4-METHOXYPHENOL HYDROCHLORIDE", "inchikey": "YWKXUUGVLZIYEG-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO2.ClH/c1-10-5-2-3-7(9)6(8)4-5;/h2-4,9H,8H2,1H3;1H", "smiles": "Cl.OC1=CC=C(OC)C=C1N"}, {"compound_id": 3436715, "pref_name": "(2-(2-CHLOROPHENYL)ETHYLIDENE)HYDRAZINE", "inchikey": "ULSAQGDSYFTNGA-IZZDOVSWSA-N", "inchi": "InChI=1S/C8H9ClN2/c9-8-4-2-1-3-7(8)5-6-11-10/h1-4,6H,5,10H2/b11-6+", "smiles": "N\\N=C\\Cc1ccccc1Cl"}, {"compound_id": 3255555, "pref_name": "PYRIDINE, 3-ETHYL-4-METHYL-", "inchikey": "JDQNYWYMNFRKNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-3-8-6-9-5-4-7(8)2/h4-6H,3H2,1-2H3", "smiles": "CCc1c(C)ccnc1"}, {"compound_id": 3201584, "pref_name": "N-METHYL-D-ASPARTIC ACID", "inchikey": "HOKKHZGPKSLGJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1", "smiles": "C[NH2+][C@H](CC([O-])=O)C([O-])=O"}, {"compound_id": 3435975, "pref_name": "1-(3-CHLORO-4-METHYLPHENYL)-3-(2-(DIETHYLAMINO)-6-METHYL-5-NITROPYRIMIDIN-4-YL)THIOUREA", "inchikey": "WNLNTJKWTHPOMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21ClN6O2S/c1-5-23(6-2)16-19-11(4)14(24(25)26)15(21-16)22-17(27)20-12-8-7-10(3)13(18)9-12/h7-9H,5-6H2,1-4H3,(H2,19,20,21,22,27)", "smiles": "CCN(CC)c1nc(C)c(c(NC(=S)Nc2ccc(C)c(Cl)c2)n1)[N+](=O)[O-]"}, {"compound_id": 3453466, "pref_name": "2-(3-FLUOROPROPOXY)-6-TRIFLUOROMETHYL-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE", "inchikey": "XIOOIYLHXWCDOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17F4N5O5S/c1-29-12-9-22-16(30-2)26-14(12)23-15(24-26)25-32(27,28)13-10(17(19,20)21)5-3-6-11(13)31-8-4-7-18/h3,5-6,9H,4,7-8H2,1-2H3,(H,24,25)", "smiles": "COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCCCF)cccc3C(F)(F)F)nc12"}, {"compound_id": 3244848, "pref_name": "ALLYL ETHOXYACETATE", "inchikey": "YOAXXWDLGHHXHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-3-5-10-7(8)6-9-4-2/h3H,1,4-6H2,2H3", "smiles": "CCOCC(=O)OCC=C"}, {"compound_id": 3247760, "pref_name": "[4-[[4-(DIMETHYLAMINO)PHENYL][4-TOLUIDINO-1-NAPHTHYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "HJSOFCVADRYENQ-UHFFFAOYSA-N", "inchi": "InChI=1/C34H33N3.ClH/c1-24-10-17-28(18-11-24)35-32-23-16-25-8-6-7-9-31(25)34(32)33(26-12-19-29(20-13-26)36(2)3)27-14-21-30(22-15-27)37(4)5;/h6-23H,1-5H3;1H", "smiles": "[Cl-].C=1C=CC2=C(C1)C=CC(NC3=CC=C(C=C3)C)=C2C(C4=CC=C(C=C4)N(C)C)=C5C=CC(C=C5)=[N+](C)C"}, {"compound_id": 3204215, "pref_name": "2-METHYL-2-PHENYLHEPTAN-4-OL", "inchikey": "ARNFSIFLXMFHBV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22O/c1-4-8-13(15)11-14(2,3)12-9-6-5-7-10-12/h5-7,9-10,13,15H,4,8,11H2,1-3H3", "smiles": "OC(CCC)CC(C=1C=CC=CC1)(C)C"}, {"compound_id": 3242408, "pref_name": "1,2,3,4,6,7,8,9,10,10,11,11-DODECACHLORO-1,4,4A,5A,6,9,9A,9B-OCTAHYDRO-1,4:6,9-DIMETHANODIBENZOFURAN", "inchikey": "CDBKZZACXQLFMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4Cl12O/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H", "smiles": "ClC1=C(Cl)C2(Cl)C3C(OC4C3C3(Cl)C(Cl)=C(Cl)C4(Cl)C3(Cl)Cl)C1(Cl)C2(Cl)Cl"}, {"compound_id": 3444928, "pref_name": "4-(4-AMINO-5-(4-FLUOROPHENYL)-8,8-DIMETHYL-6-OXO-6,7,8,9-TETRAHYDROPYRIMIDO[4,5-B]QUINOLIN-10(5H)-YL)BENZENESULFONAMIDE", "inchikey": "ATCLEIGHIHKTRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24FN5O3S/c1-25(2)11-18-21(19(32)12-25)20(14-3-5-15(26)6-4-14)22-23(27)29-13-30-24(22)31(18)16-7-9-17(10-8-16)35(28,33)34/h3-10,13,20H,11-12H2,1-2H3,(H2,27,29,30)(H2,28,33,34)", "smiles": "CC1(C)CC(=O)C2=C(C1)N(c3ccc(cc3)S(=O)(=O)N)c4ncnc(N)c4C2c5ccc(F)cc5"}, {"compound_id": 3233452, "pref_name": "4-BUTYROXY-2,5-DIMETHYL-3(2H)-FURANONE", "inchikey": "JOLGAERKCZYHLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3", "smiles": "O=C(OC=1C(=O)C(C)OC=1C)CCC"}, {"compound_id": 3194733, "pref_name": "4,7-DIHYDRO-2-ISOPROPYL-1,3-DIOXEPIN", "inchikey": "DMGDSBIHRJJUGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-7(2)8-9-5-3-4-6-10-8/h3-4,7-8H,5-6H2,1-2H3", "smiles": "CC(C)C1OCC=CCO1"}, {"compound_id": 3436696, "pref_name": "4-(5-CHLORO-1H-BENZO[D]IMIDAZOL-2-YL)TETRAZOLO[1,5-A]QUINOLINE", "inchikey": "KXGNBWCBOQJTLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9ClN6/c17-10-5-6-12-13(8-10)19-15(18-12)11-7-9-3-1-2-4-14(9)23-16(11)20-21-22-23/h1-8H,(H,18,19)", "smiles": "Clc1ccc2[nH]c(nc2c1)c3cc4ccccc4n5nnnc35"}, {"compound_id": 3217525, "pref_name": "3,12-TRIDECADIENENITRILE", "inchikey": "DBWSGRFEGVADLQ-ZHACJKMWSA-N", "inchi": "InChI=1S/C13H21N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,10-11H,1,3-9,12H2/b11-10+", "smiles": "C=CCCCCCCC/C=C/CC#N"}, {"compound_id": 3433257, "pref_name": "2-ETHOXYETHYL 3-((6-CHLOROPYRIDAZIN-3-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE", "inchikey": "GMHNDDIPIMDOSJ-ACCUITESSA-N", "inchi": "InChI=1S/C14H17ClN4O3S/c1-3-21-6-7-22-14(20)11(8-16)13(23-2)17-9-10-4-5-12(15)19-18-10/h4-5,17H,3,6-7,9H2,1-2H3/b13-11+", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1ccc(Cl)nn1)\\SC)\\C#N"}, {"compound_id": 3259307, "pref_name": "7-BENZYLOXYRESORUFIN", "inchikey": "XNZRYTITWLGTJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13NO3/c21-14-6-8-16-18(10-14)23-19-11-15(7-9-17(19)20-16)22-12-13-4-2-1-3-5-13/h1-11H,12H2", "smiles": "c1ccc(cc1)COc1ccc2c(c1)oc1cc(=O)ccc1n2"}, {"compound_id": 3459693, "pref_name": "1,6-BIS(7-BROMO-10H-BENZO[B]PYRIDO[2,3-E][1,4]THIAZIN-10-YL]HEXANE", "inchikey": "OQRONUIZENEAIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H24Br2N4S2/c29-19-9-11-21-25(17-19)35-23-7-5-13-31-27(23)33(21)15-3-1-2-4-16-34-22-12-10-20(30)18-26(22)36-24-8-6-14-32-28(24)34/h5-14,17-18H,1-4,15-16H2", "smiles": "Brc1ccc2N(CCCCCCN3c4ccc(Br)cc4Sc5cccnc35)c6ncccc6Sc2c1"}, {"compound_id": 3244934, "pref_name": "HEXYLGUANIDINE MONOHYDROCHLORIDE", "inchikey": "GMWSAVIQMJXHLI-UHFFFAOYSA-N", "inchi": "InChI=1/C7H17N3.ClH/c1-2-3-4-5-6-10-7(8)9;/h2-6H2,1H3,(H4,8,9,10);1H", "smiles": "Cl.N=C(N)NCCCCCC"}, {"compound_id": 3199150, "pref_name": "8-HYDROXY-1-NITROPYRENE", "inchikey": "RHXGKMNLLUKFLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO3/c18-14-8-4-10-2-1-9-3-7-13(17(19)20)11-5-6-12(14)16(10)15(9)11/h1-8,18H", "smiles": "c1cc2ccc(c3ccc4c(ccc1c4c23)N(=O)=O)O"}, {"compound_id": 3450077, "pref_name": "5-[[4-(3,5-BIS(TRIFLUOROMETHYL)PHENYLACETOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "LVIBSIJLHCAIBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14F6N2O3S/c21-19(22,23)12-5-11(6-13(9-12)20(24,25)26)8-16(29)31-14-3-1-10(2-4-14)7-15-17(30)28-18(32)27-15/h1-6,9,15H,7-8H2,(H2,27,28,30,32)", "smiles": "FC(F)(F)c1cc(CC(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2)cc(c1)C(F)(F)F"}, {"compound_id": 3434726, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(1-(2-FLUOROPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "TZHWKGVDSMDBGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClFN4O2S/c1-12(2)25-21(29)20(16-7-5-6-8-18(16)24)28(15-10-9-13(3)17(23)11-15)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(Cl)c2)c3ccccc3F"}, {"compound_id": 3234828, "pref_name": "ACETAMIDE, N,N'-[(9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRACENEDIYL)BIS(IMINO-4,1-PHENYLENE)]BIS-", "inchikey": "LIMVWSXMKAREHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H24N4O4/c1-17(35)31-19-7-11-21(12-8-19)33-25-15-16-26(34-22-13-9-20(10-14-22)32-18(2)36)28-27(25)29(37)23-5-3-4-6-24(23)30(28)38/h3-16,33-34H,1-2H3,(H,31,35)(H,32,36)", "smiles": "CC(=O)Nc1ccc(Nc2ccc(Nc3ccc(NC(=O)C)cc3)c3c2C(=O)c2c(cccc2)C3=O)cc1"}, {"compound_id": 3435626, "pref_name": "[(2-CARBAMOYL-2-CYANO-1-METHYLSULFANYL-VINYLAMINO)-PHENYL-METHYL]-PHOSPHONIC ACID BIS-(2-ETHOXY-ETHYL)ESTER", "inchikey": "ZYVGHIVDVPSUMR-LVZFUZTISA-N", "inchi": "InChI=1S/C20H30N3O6PS/c1-4-26-11-13-28-30(25,29-14-12-27-5-2)19(16-9-7-6-8-10-16)23-20(31-3)17(15-21)18(22)24/h6-10,19,23H,4-5,11-14H2,1-3H3,(H2,22,24)/b20-17+", "smiles": "CCOCCOP(=O)(OCCOCC)C(N\\C(=C(\\C#N)/C(=O)N)\\SC)c1ccccc1"}, {"compound_id": 3431172, "pref_name": "PANNELLIN", "inchikey": "WMHYJLIVXJIYCQ-IKLPSFCOSA-N", "inchi": "InChI=1S/C28H26O9/c1-32-17-11-9-16(10-12-17)28-21(15-7-5-4-6-8-15)20(26(30)34-3)25(29)27(28,31)22-18(37-28)13-19-23(24(22)33-2)36-14-35-19/h4-13,20-21,25,29,31H,14H2,1-3H3/t20-,21-,25-,27+,28+/m1/s1", "smiles": "COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(O[C@]2([C@@H]1c4ccccc4)c5ccc(OC)cc5)cc6OCOc6c3OC"}, {"compound_id": 3255837, "pref_name": "[D-ASP3]MC-RCIT", "inchikey": "MWOUSUQNUHRYLP-LTPNNWFFSA-N", "inchi": "InChI=1S/C48H72N12O13/c1-26(23-27(2)37(73-7)24-31-13-9-8-10-14-31)17-18-32-28(3)40(63)58-35(45(68)69)19-20-39(62)60(6)30(5)42(65)54-29(4)41(64)57-34(16-11-21-52-47(49)50)44(67)59-36(46(70)71)25-38(61)55-33(43(66)56-32)15-12-22-53-48(51)72/h8-10,13-14,17-18,23,27-29,32-37H,5,11-12,15-16,19-22,24-25H2,1-4,6-7H3,(H,54,65)(H,55,61)(H,56,66)(H,57,64)(H,58,63)(H,59,67)(H,68,69)(H,70,71)(H4,49,50,52)(H3,51,53,72)/b18-17+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3206964, "pref_name": "CALCIUM BROMATE", "inchikey": "GROPHIUSZODNGU-UHFFFAOYSA-L", "inchi": "InChI=1/2BrHO3.Ca/c2*2-1(3)4;/h2*(H,2,3,4);/q;;+2/p-2", "smiles": "[Ca+2].[O-]Br(=O)=O.[O-]Br(=O)=O"}, {"compound_id": 3204826, "pref_name": "2-METHOXY-1,4-NAPHTHOQUINONE", "inchikey": "OBGBGHKYJAOXRR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3", "smiles": "COC1=CC(=O)C2=C(C=CC=C2)C1=O"}, {"compound_id": 3232728, "pref_name": "N-D-GLUCONOYL L-METHIONATE", "inchikey": "IJIGIXPOPAELGH-JTPBWFLFSA-M", "inchi": "InChI=1S/C11H21NO8S/c1-21-3-2-5(11(19)20)12-10(18)9(17)8(16)7(15)6(14)4-13/h5-9,13-17H,2-4H2,1H3,(H,12,18)(H,19,20)/t5-,6+,7+,8-,9+/m0/s1", "smiles": "CSCC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O"}, {"compound_id": 3192833, "pref_name": "NITHIAZINE", "inchikey": "LZTIMERBDGGAJD-PLNGDYQASA-N", "inchi": "InChI=1S/C5H8N2O2S/c8-7(9)4-5-6-2-1-3-10-5/h4,6H,1-3H2/b5-4-", "smiles": "[O-][N+](=O)C=C1NCCCS1"}, {"compound_id": 3445139, "pref_name": "1-(4-BROMOPHENYL)-3-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)UREA", "inchikey": "PLGOCLRKJXMOLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13BrN4O2/c1-10-18-14-5-3-2-4-13(14)15(22)21(10)20-16(23)19-12-8-6-11(17)7-9-12/h2-9H,1H3,(H2,19,20,23)", "smiles": "CC1=Nc2ccccc2C(=O)N1NC(=O)Nc3ccc(Br)cc3"}, {"compound_id": 3456572, "pref_name": "N-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-METHYLBENZAMIDE", "inchikey": "OPJDPTJXZURMRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3OS/c1-10-4-2-3-5-13(10)14(21)18-16-20-19-15(22-16)11-6-8-12(17)9-7-11/h2-9H,1H3,(H,18,20,21)", "smiles": "Cc1ccccc1C(=O)Nc2nnc(s2)c3ccc(Cl)cc3"}, {"compound_id": 3194578, "pref_name": "1H-PYRAZOLE, 3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1-[4-(METHYLSULFONYL)PHENYL]-", "inchikey": "PEQYZILRIJSUBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClN2O2S/c1-22(20,21)15-8-6-14(7-9-15)19-11-10-16(18-19)12-2-4-13(17)5-3-12/h2-9H,10-11H2,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1"}, {"compound_id": 3223239, "pref_name": "DODECYLBENZENESULFONATE, TETRABUTYLPHOSPHONIUM SALT", "inchikey": "NJMIRMHNYQIHST-UHFFFAOYSA-M", "inchi": "InChI=1S/C18H30O3S.C16H36P/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);5-16H2,1-4H3/q;+1/p-1", "smiles": "CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC"}, {"compound_id": 3207718, "pref_name": "MERAFLOXACIN", "inchikey": "BAYYCLWCHFVRLV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23F2N3O3/c1-3-22-8-11-5-6-24(9-11)17-14(20)7-12-16(15(17)21)23(4-2)10-13(18(12)25)19(26)27/h7,10-11,22H,3-6,8-9H2,1-2H3,(H,26,27)", "smiles": "CCNCC1CCN(C1)c2c(F)cc3C(=O)C(=CN(CC)c3c2F)C(O)=O"}, {"compound_id": 3262027, "pref_name": "S-METHYL DIETHYLTHIOCARBAMATE", "inchikey": "AQTFQQHFHGBCPG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H13NOS/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)SC"}, {"compound_id": 3443540, "pref_name": "2-HYDROXYBENZOIC ACID 3-METHYLBUTYL ESTER", "inchikey": "PMGCQNGBLMMXEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3", "smiles": "CC(C)CCOC(=O)c1ccccc1O"}, {"compound_id": 3216694, "pref_name": "1,2,3-TRIMETHYLCYCLOHEXANE", "inchikey": "DQTVJLHNWPRPPH-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18/c1-7-5-4-6-8(2)9(7)3/h7-9H,4-6H2,1-3H3", "smiles": "CC1CCCC(C)C1C"}, {"compound_id": 3460265, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-4-YL)-4-BENZYLPYRAZINE-1,4-DIIUM", "inchikey": "NVMWQGNZMUKJTG-UHFFFAOYSA-O", "inchi": "InChI=1S/C18H15N4/c1-2-5-15(6-3-1)13-21-9-11-22(12-10-21)17-8-4-7-16-18(17)20-14-19-16/h1-12,14H,13H2/q+1/p+1", "smiles": "C(c1ccccc1)[n+]2cc[n+](cc2)c3cccc4[nH]cnc34"}, {"compound_id": 3222396, "pref_name": "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-HEXADECAOXANONATETRACONTAN-49-OL", "inchikey": "GMNLVYXCNRUMTN-UHFFFAOYSA-N", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3262128, "pref_name": "1-(4-FLUOROBENZOYL)AZIRIDINE", "inchikey": "WJMOWGFGRONZPA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8FNO/c10-8-3-1-7(2-4-8)9(12)11-5-6-11/h1-4H,5-6H2", "smiles": "O=C(C1=CC=C(F)C=C1)N2CC2"}, {"compound_id": 3454372, "pref_name": "2-METHOXY-4-METHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZINE", "inchikey": "URPRWILECKGGKP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl3N3O/c1-3-10-4(6(7,8)9)12-5(11-3)13-2/h1-2H3", "smiles": "COc1nc(C)nc(n1)C(Cl)(Cl)Cl"}, {"compound_id": 3438636, "pref_name": "3-(4-DIMETHYLAMINOBENZYLIDENEAMINO)PHENYLIMINO)-1-BENZYLINDOLIN-2-ONE", "inchikey": "NGNDLCTWQURBHI-INQZDMBFSA-N", "inchi": "InChI=1S/C30H26N4O/c1-33(2)26-18-12-22(13-19-26)20-31-24-14-16-25(17-15-24)32-29-27-10-6-7-11-28(27)34(30(29)35)21-23-8-4-3-5-9-23/h3-20H,21H2,1-2H3/b31-20+,32-29-", "smiles": "CN(C)c1ccc(\\C=N\\c2ccc(cc2)\\N=C\\3/C(=O)N(Cc4ccccc4)c5ccccc35)cc1"}, {"compound_id": 3255716, "pref_name": "2,5-DIHYDROXYTEREPHTHALIC ACID", "inchikey": "OYFRNYNHAZOYNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O6/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)", "smiles": "OC(=O)c1cc(O)c(cc1O)C(=O)O"}, {"compound_id": 3452473, "pref_name": "N-(FURAN-2-YLMETHYL)-6-METHYL-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE", "inchikey": "QOMQABGEBKUCAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N5O/c1-12-20-16(18-10-14-8-5-9-23-14)15-11-19-22(17(15)21-12)13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,18,20,21)", "smiles": "Cc1nc(NCc2occc2)c3cnn(c4ccccc4)c3n1"}, {"compound_id": 3457956, "pref_name": "5-[3-(2-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]-2HTETRAZOLE", "inchikey": "JTQLMMWHZUZFPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClN6/c17-14-9-5-4-8-12(14)15-13(16-18-21-22-19-16)10-23(20-15)11-6-2-1-3-7-11/h1-10H,(H,18,19,21,22)", "smiles": "Clc1ccccc1c2nn(cc2c3nn[nH]n3)c4ccccc4"}, {"compound_id": 3248207, "pref_name": "ESTRADIOL DIACETATE", "inchikey": "VQHQLBARMFAKSV-AANPDWTMSA-N", "inchi": "InChI=1S/C22H28O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,12,18-21H,4,6,8-11H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1", "smiles": "CC(=O)OC1CCC2C3CCc4cc(OC(C)=O)ccc4C3CCC12C"}, {"compound_id": 2321254, "pref_name": "HENAGLIFLOZIN", "inchikey": "HYTPDMFFHVZBOR-VNXMGFANSA-N", "inchi": "InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22+/m0/s1", "smiles": "CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F"}, {"compound_id": 3455318, "pref_name": "2-CHLORO-N-(4-CHLOROPHENYL)-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "JUFWTXDXSRFSBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17Cl2NO/c1-13(2)18(14-6-4-3-5-7-14)21(17(22)12-19)16-10-8-15(20)9-11-16/h3-11H,12H2,1-2H3", "smiles": "CC(=C(N(C(=O)CCl)c1ccc(Cl)cc1)c2ccccc2)C"}, {"compound_id": 3202324, "pref_name": "IMIDAZOLIUM COMPOUNDS, 2-(C17 AND C17-UNSATD. ALKYL)-1-[2-(C18 AND C18-UNSATD. AMIDO)ETHYL]-4,5-DIHYDRO-1-METHYL, ME SULFATES", "inchikey": "WOYHHGFPRAERNF-UHFFFAOYSA-M", "inchi": "InChI=1/C38H77N2.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-39(3)36-37-40(38)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h4-37H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1", "smiles": "O=S(=O)([O-])OC.C=1(N(CC[N+]1C)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3433155, "pref_name": "2-ETHOXYETHYL 3-((3-(4-CHLOROPHENYL)ISOXAZOL-5-YL)METHYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE", "inchikey": "JRJVXSWOCGGCNS-ZZEZOPTASA-N", "inchi": "InChI=1S/C21H24ClN3O4/c1-4-27-9-10-28-21(26)18(12-23)20(14(2)3)24-13-17-11-19(25-29-17)15-5-7-16(22)8-6-15/h5-8,11,14,24H,4,9-10,13H2,1-3H3/b20-18-", "smiles": "CCOCCOC(=O)\\C(=C(/NCc1onc(c1)c2ccc(Cl)cc2)\\C(C)C)\\C#N"}, {"compound_id": 3214367, "pref_name": "2-BROMO-5-OCTYLTHIOPHENE", "inchikey": "PIWFUULSANWNEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO6S/c1-3-18(15,16)6-4-5(10(13)14)9(17-2)8(12)7(6)11/h4,12H,3,11H2,1-2H3,(H,13,14)", "smiles": "S(=O)(c1c(N)c(O)c(OC)c(C(O)=O)c1)(CC)=O"}, {"compound_id": 3436323, "pref_name": "6-METHYL-2-OXO-N-(PYRIDIN-2-YL)-4-(THIOPHEN-2-YL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE ", "inchikey": "MGDFNBYHCVCIJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N4O2S/c1-9-12(14(20)18-11-6-2-3-7-16-11)13(19-15(21)17-9)10-5-4-8-22-10/h2-8,13H,1H3,(H,16,18,20)(H2,17,19,21)", "smiles": "CC1=C(C(NC(=O)N1)c2cccs2)C(=O)Nc3ccccn3"}, {"compound_id": 3243287, "pref_name": "3,3'-OXYDI(PROPANE-1,2-DIOL)", "inchikey": "GPLRAVKSCUXZTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2", "smiles": "OCC(O)COCC(O)CO"}, {"compound_id": 3221763, "pref_name": "2,2-DIMETHYL-6-METHYLENECYCLOHEXANEACETONITRILE", "inchikey": "NLSLGTHGRIYBME-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17N/c1-9-5-4-7-11(2,3)10(9)6-8-12/h10H,1,4-7H2,2-3H3", "smiles": "N#CCC1C(=C)CCCC1(C)C"}, {"compound_id": 3451988, "pref_name": "DIBENZYL(2-FURYL)-N-(3-METHOXYPHENYL)AMINOMETHYLPHOSPHONATE", "inchikey": "BNXIZXNEBUTMHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26NO5P/c1-29-24-15-8-14-23(18-24)27-26(25-16-9-17-30-25)33(28,31-19-21-10-4-2-5-11-21)32-20-22-12-6-3-7-13-22/h2-18,26-27H,19-20H2,1H3", "smiles": "COc1cccc(NC(c2occc2)P(=O)(OCc3ccccc3)OCc4ccccc4)c1"}, {"compound_id": 3429638, "pref_name": "METHYL TRYPTAMINEDITHIOCARBAMATE", "inchikey": "YGCLBCUJWRJRPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N2S2/c1-16-12(15)13-7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14H,6-7H2,1H3,(H,13,15)", "smiles": "CSC(=S)NCCc1c[nH]c2ccccc12"}, {"compound_id": 3440464, "pref_name": "(E)-METHYL 2-(2-(((5-ETHOXY-1,3-DIMETHYL-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE", "inchikey": "HPMNTTRQSRIQMH-URBIQPSMSA-N", "inchi": "InChI=1S/C19H24N4O5/c1-6-27-18-16(13(2)21-23(18)3)11-20-28-12-14-9-7-8-10-15(14)17(22-26-5)19(24)25-4/h7-11H,6,12H2,1-5H3/b20-11+,22-17+", "smiles": "CCOc1c(\\C=N\\OCc2ccccc2\\C(=N/OC)\\C(=O)OC)c(C)nn1C"}, {"compound_id": 3242662, "pref_name": "N-METHYLDIOCTYLAMINE", "inchikey": "YJLYANLCNIKXMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H37N/c1-4-6-8-10-12-14-16-18(3)17-15-13-11-9-7-5-2/h4-17H2,1-3H3", "smiles": "CCCCCCCCN(C)CCCCCCCC"}, {"compound_id": 3457241, "pref_name": "PROPYL 2-CINNAMAMIDOACETATE", "inchikey": "KYZJJDSCDUXUGC-CMDGGOBGSA-N", "inchi": "InChI=1S/C14H17NO3/c1-2-10-18-14(17)11-15-13(16)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,15,16)/b9-8+", "smiles": "CCCOC(=O)CNC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3249026, "pref_name": "P-NONYLPHENYL DIHYDROGEN PHOSPHATE", "inchikey": "BIUMPKSWMFBEOF-UHFFFAOYSA-N", "inchi": "InChI=1/C15H25O4P/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19-20(16,17)18/h10-13H,2-9H2,1H3,(H2,16,17,18)", "smiles": "O=P(O)(O)OC1=CC=C(C=C1)CCCCCCCCC"}, {"compound_id": 3256719, "pref_name": "1-NITRO-2-CARBOXYANTHRAQUINONE", "inchikey": "PMOCDYOEOUEPAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H7NO6/c17-13-7-3-1-2-4-8(7)14(18)11-9(13)5-6-10(15(19)20)12(11)16(21)22/h1-6H,(H,19,20)", "smiles": "OC(=O)c1ccc2C(=O)c3c(cccc3)C(=O)c2c1[N+](=O)[O-]"}, {"compound_id": 3454854, "pref_name": "N-(3-(4-CHLOROPHENYL)-2-METHYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)-4-METHOXYANILINE", "inchikey": "GIBNGCCLQSDEQJ-FBMGVBCBSA-N", "inchi": "InChI=1S/C16H14ClN3OS/c1-20-15(11-3-5-12(17)6-4-11)19-16(22-20)18-13-7-9-14(21-2)10-8-13/h3-10H,1-2H3/b18-16+", "smiles": "COc1ccc(cc1)\\N=C/2\\SN(C)C(=N2)c3ccc(Cl)cc3"}, {"compound_id": 3195745, "pref_name": "3,5-DIIODOTYROSINE", "inchikey": "NYPYHUZRZVSYKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)", "smiles": "c1c(cc(c(c1I)O)I)CC(C(=O)O)N"}, {"compound_id": 3450033, "pref_name": "1-(2,4-DIHYDROXYTHIOBENZOYL)-5-CHLOROBENZTRIAZOLE", "inchikey": "VFJMXQMKCBWBEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8ClN3O2S/c14-7-1-4-11-10(5-7)15-16-17(11)13(20)9-3-2-8(18)6-12(9)19/h1-6,18-19H", "smiles": "Oc1ccc(C(=S)n2nnc3cc(Cl)ccc23)c(O)c1"}, {"compound_id": 3214055, "pref_name": "CARBON TETRACHLORIDE", "inchikey": "VZGDMQKNWNREIO-UHFFFAOYSA-N", "inchi": "InChI=1S/CCl4/c2-1(3,4)5", "smiles": "ClC(Cl)(Cl)Cl"}, {"compound_id": 3212148, "pref_name": "MECOPROP-P", "inchikey": "WNTGYJSOUMFZEP-SSDOTTSWSA-N", "inchi": "InChI=1/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)", "smiles": "C[C@@H](Oc1ccc(Cl)cc1C)C(=O)O"}, {"compound_id": 3235967, "pref_name": "ETHANONE, 1-(2,4,4,5,5-PENTAMETHYL-1-CYCLOPENTEN-1-YL)-", "inchikey": "LLCMOZBDJDCWLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O/c1-8-7-11(3,4)12(5,6)10(8)9(2)13/h7H2,1-6H3", "smiles": "CC(=O)C1=C(C)CC(C)(C)C1(C)C"}, {"compound_id": 3437832, "pref_name": "2-[(4'-OXO-3'-CHLORO-2'-{P-BROMOPHENYL}AZETIDIN-1'-YLAMINO)-METHYL]-3-[N-ISONICOTINAMIDE-YL]-QUINAZOLINE-4-ONE", "inchikey": "BYKPXRNSLLKYHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18BrClN6O3/c25-16-7-5-14(6-8-16)21-20(26)24(35)32(21)28-13-19-29-18-4-2-1-3-17(18)23(34)31(19)30-22(33)15-9-11-27-12-10-15/h1-12,20-21,28H,13H2,(H,30,33)", "smiles": "ClC1C(N(NCC2=Nc3ccccc3C(=O)N2NC(=O)c4ccncc4)C1=O)c5ccc(Br)cc5"}, {"compound_id": 3260608, "pref_name": "DIETHYL OXALATE", "inchikey": "WYACBZDAHNBPPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3", "smiles": "CCOC(=O)C(=O)OCC"}, {"compound_id": 3454302, "pref_name": "9-CARBOXY-1-(METHYLTHIO)NONANE-3,4-DIAMINIUM CHLORIDE", "inchikey": "KSGSXMSNVNIZGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24N2O2S.2ClH/c1-16-8-7-10(13)9(12)5-3-2-4-6-11(14)15;;/h9-10H,2-8,12-13H2,1H3,(H,14,15);2*1H", "smiles": "Cl.Cl.CSCCC(N)C(N)CCCCCC(=O)O"}, {"compound_id": 3253374, "pref_name": "1,7-DICHLORODIBENZOFURAN", "inchikey": "XRQNHPGZRFKBJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O/c13-7-4-5-8-11(6-7)15-10-3-1-2-9(14)12(8)10/h1-6H", "smiles": "ClC1=CC=C2C(OC3=CC=CC(Cl)=C23)=C1"}, {"compound_id": 3214525, "pref_name": "ETHYL 2-PHENYLBUTYRATE", "inchikey": "CLLUFLLBRNCOLB-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16O2/c1-3-11(12(13)14-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3", "smiles": "O=C(OCC)C(C=1C=CC=CC1)CC"}, {"compound_id": 3258420, "pref_name": "4-CHLORO-N,N-DIMETHYLBUTYRAMIDE", "inchikey": "FYVXMHXMWHEEHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12ClNO/c1-8(2)6(9)4-3-5-7/h3-5H2,1-2H3", "smiles": "CN(C)C(=O)CCCCl"}, {"compound_id": 3210951, "pref_name": "METHYL RICINOLEATE", "inchikey": "XKGDWZQXVZSXAO-RAXLEYEMSA-N", "inchi": "InChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18,20H,3-9,11-12,14-17H2,1-2H3/b13-10-/t18-/m1/s1", "smiles": "CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)OC"}, {"compound_id": 3448343, "pref_name": "2-MESITYL-6-METHYLTETRAHYDRO-1H-PYRAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DIONE", "inchikey": "IAAFGLUZEBWQTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O2/c1-10-5-6-18-16(20)15(17(21)19(18)9-10)14-12(3)7-11(2)8-13(14)4/h7-8,10,15H,5-6,9H2,1-4H3", "smiles": "CC1CCN2N(C1)C(=O)C(C2=O)c3c(C)cc(C)cc3C"}, {"compound_id": 3445314, "pref_name": "2-[(1H-BENZIMIDAZOL-2-YLMETHYL)AMINO]-2-METHYLPROPANE-1,3-DIOL", "inchikey": "ABXSYRUREXINDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17N3O2/c1-12(7-16,8-17)13-6-11-14-9-4-2-3-5-10(9)15-11/h2-5,13,16-17H,6-8H2,1H3,(H,14,15)", "smiles": "CC(CO)(CO)NCc1nc2ccccc2[nH]1"}, {"compound_id": 3437325, "pref_name": "2-METHOXY-4-((4-METHOXYPHENYL)DIAZENYL)-6-((2-METHOXYPHENYLIMINO)METHYL)PHENOL", "inchikey": "BTJXPZQATVHFML-NSXTUZQOSA-N", "inchi": "InChI=1S/C22H21N3O4/c1-27-18-10-8-16(9-11-18)24-25-17-12-15(22(26)21(13-17)29-3)14-23-19-6-4-5-7-20(19)28-2/h4-14,26H,1-3H3/b23-14+,25-24+", "smiles": "COc1ccc(cc1)N=Nc2cc(OC)c(O)c(\\C=N\\c3ccccc3OC)c2"}, {"compound_id": 3257755, "pref_name": "DIPHENAN", "inchikey": "ZBJBRUSGEJORQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c15-14(16)17-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,16)", "smiles": "NC(=O)OC1=CC=C(CC2=CC=CC=C2)C=C1"}, {"compound_id": 3246691, "pref_name": "TAXINE B", "inchikey": "XMZFIBDTPOUHMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3", "smiles": "CN(C)C(CC(=O)OC1CCC2(C)C(C(O)C3(O)CC(=O)C(C)=C(C(OC(C)=O)C2O)C3(C)C)C1=C)C1=CC=CC=C1"}, {"compound_id": 3214372, "pref_name": "3-BUTENOIC ACID, 2-HYDROXY-3-METHYL-, ETHYL ESTER", "inchikey": "ACQFOMVLRAEQCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h6,8H,2,4H2,1,3H3", "smiles": "CCOC(=O)C(O)C(C)=C"}, {"compound_id": 3242117, "pref_name": "GLYCERYL TRIABIETATE", "inchikey": "YDRDTDKISFMAQR-SBGDMIGBSA-N", "inchi": "InChI=1S/C63H92O6/c1-39(2)42-16-22-49-45(34-42)19-25-52-58(49,7)28-13-31-61(52,10)55(64)67-37-48(69-57(66)63(12)33-15-30-60(9)51-24-18-44(41(5)6)36-47(51)21-27-54(60)63)38-68-56(65)62(11)32-14-29-59(8)50-23-17-43(40(3)4)35-46(50)20-26-53(59)62/h19-21,34-36,39-41,48-54H,13-18,22-33,37-38H2,1-12H3/t49-,50-,51-,52+,53+,54+,58+,59+,60+,61+,62+,63+/m0/s1", "smiles": "CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)OCC(COC(=O)[C@@]4(CCC[C@]5([C@H]4CC=C6[C@@H]5CCC(=C6)C(C)C)C)C)OC(=O)[C@@]7(CCC[C@]8([C@H]7CC=C9[C@@H]8CCC(=C9)C(C)C)C)C)C"}, {"compound_id": 3246835, "pref_name": "DIOCTYL GLUTARATE", "inchikey": "RXJJVYBGRFLCOX-UHFFFAOYSA-N", "inchi": "InChI=1/C21H40O4/c1-3-5-7-9-11-13-18-24-20(22)16-15-17-21(23)25-19-14-12-10-8-6-4-2/h3-19H2,1-2H3", "smiles": "O=C(OCCCCCCCC)CCCC(=O)OCCCCCCCC"}, {"compound_id": 3444716, "pref_name": "3,6-DIMETHYL-9-(4-TRIFLUOROMETHYLPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8(2H,5H,9H,10H)-DIONE", "inchikey": "AUASGMUVCMNFTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22F3NO2/c1-11-7-15-20(17(27)9-11)19(13-3-5-14(6-4-13)22(23,24)25)21-16(26-15)8-12(2)10-18(21)28/h3-6,11-12,19,26H,7-10H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4ccc(cc4)C(F)(F)F)C(=O)CC(C)C3"}, {"compound_id": 3252070, "pref_name": "RANITIDINE TP 25", "inchikey": "BIXWOXMBNHEIGS-IZZDOVSWSA-N", "inchi": "InChI=1S/C11H15N3O5S/c1-12-11(6-14(16)17)13-4-5-20(18)8-10-3-2-9(7-15)19-10/h2-3,6-7,12-13H,4-5,8H2,1H3/b11-6+", "smiles": "CNC(NCCS(=O)CC1=CC=C(O1)C=O)=C/[N+]([O-])=O"}, {"compound_id": 3246582, "pref_name": "BENZENEACETIC ACID, ?-AMINO-4-CHLORO-", "inchikey": "QGJGBYXRJVIYGA-SSDOTTSWSA-N", "inchi": "InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m1/s1", "smiles": "[NH3+][C@@H](C([O-])=O)c1ccc(Cl)cc1"}, {"compound_id": 3201703, "pref_name": "N-(4-BROMOBUTYL)PHTHALIMIDE", "inchikey": "UXFWTIGUWHJKDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12BrNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2", "smiles": "BrCCCCN1C(=O)c2c(cccc2)C1=O"}, {"compound_id": 3225679, "pref_name": "DISULFIDE, 2,3-DIMETHYLPHENYL 2,6-DIMETHYLPHENYL", "inchikey": "YASJBOGVCIGVND-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18S2/c1-11-7-6-10-15(14(11)4)17-18-16-12(2)8-5-9-13(16)3/h5-10H,1-4H3", "smiles": "Cc1cccc(SSc2c(C)cccc2C)c1C"}, {"compound_id": 3440961, "pref_name": "3-METHOXY-9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "NTOVHRYIUJESME-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O2/c1-13-6-8(16-12(17-13)15-7-14)11-9(18-2)4-3-5-10(11)19-13/h3-5,8H,6H2,1-2H3,(H2,15,16,17)", "smiles": "COc1cccc2OC3(C)CC(N\\C(=N\\C#N)\\N3)c12"}, {"compound_id": 3434159, "pref_name": "BUTYL 6-AMINO-7,9-DINITROPHENAZINE-1-CARBOXYLATE", "inchikey": "ZSYNRVWWDRQTMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N5O6/c1-2-3-7-28-17(23)9-5-4-6-10-14(9)20-15-12(22(26)27)8-11(21(24)25)13(18)16(15)19-10/h4-6,8H,2-3,7,18H2,1H3", "smiles": "CCCCOC(=O)c1cccc2nc3c(N)c(cc(c3nc12)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3239446, "pref_name": "N-(4-AMINO-5-CHLORO-2-HYDROXYPHENYL)-3,4-DICHLOROBENZAMIDE", "inchikey": "YEMGDMMNWKZAAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9Cl3N2O2/c14-7-2-1-6(3-8(7)15)13(20)18-11-4-9(16)10(17)5-12(11)19/h1-5,19H,17H2,(H,18,20)", "smiles": "Nc1cc(O)c(NC(=O)c2ccc(Cl)c(Cl)c2)cc1Cl"}, {"compound_id": 3234760, "pref_name": "DDMAT", "inchikey": "DZFGVGDQHQHOKZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H32O2S3/c1-4-5-6-7-8-9-10-11-12-13-14-21-16(20)22-17(2,3)15(18)19/h4-14H2,1-3H3,(H,18,19)", "smiles": "CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)O"}, {"compound_id": 3432993, "pref_name": "TYLOPHORINE 2,4,6-TRINITRO PHENOL SALT", "inchikey": "SHBKZJOGWAJUEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H27NO4.C6H3N3O7/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h9-12,14H,5-8,13H2,1-4H3;1-2,10H", "smiles": "COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.Oc6c(cc(cc6[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3195042, "pref_name": "6-BUTYL-3,6-DIHYDRO-2,4-DIMETHYL-2H-PYRAN", "inchikey": "OSMLMQQJZVENMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-4-5-6-11-8-9(2)7-10(3)12-11/h8,10-11H,4-7H2,1-3H3", "smiles": "CCCCC1OC(C)CC(=C1)C"}, {"compound_id": 3446865, "pref_name": "4-(3,4-DICHLOROPHENYL)-3-PROPARGYLTHIO-4H-1,2,4-TRIAZOLE", "inchikey": "KMSBGHDVYZUGHC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7Cl2N3S/c1-2-5-17-11-15-14-7-16(11)8-3-4-9(12)10(13)6-8/h1,3-4,6-7H,5H2", "smiles": "Clc1ccc(cc1Cl)n2cnnc2SCC#C"}, {"compound_id": 3209437, "pref_name": "2-METHYL-4-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)PENT-4-EN-1-OL", "inchikey": "DGHXZJZALPECTJ-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H24O/c1-10(9-15)8-11(2)13-7-6-12(3)14(13,4)5/h6,10,13,15H,2,7-9H2,1,3-5H3/t10-,13-/m0/s1", "smiles": "CC(CO)CC(=C)C1CC=C(C)C1(C)C"}, {"compound_id": 3233691, "pref_name": ".BETA.-ALANINE, N-[5-(ACETYLAMINO)-2-METHOXYPHENYL]-, ETHYL ESTER", "inchikey": "NVGTWNRISAWCBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O4/c1-4-20-14(18)7-8-15-12-9-11(16-10(2)17)5-6-13(12)19-3/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,17)", "smiles": "CCOC(=O)CCNc1cc(NC(=O)C)ccc1OC"}, {"compound_id": 3226236, "pref_name": "METHANONE, [4-(2-CHLOROETHOXY)PHENYL]PHENYL-", "inchikey": "JDXBAJHRIRDYNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClO2/c16-10-11-18-14-8-6-13(7-9-14)15(17)12-4-2-1-3-5-12/h1-9H,10-11H2", "smiles": "ClCCOc1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3428520, "pref_name": "HEPTYL 3,4-DIHYDROXYBENZOATE", "inchikey": "SIGKRGHYHGEXRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O4/c1-2-3-4-5-6-9-18-14(17)11-7-8-12(15)13(16)10-11/h7-8,10,15-16H,2-6,9H2,1H3", "smiles": "CCCCCCCOC(=O)c1ccc(O)c(O)c1"}, {"compound_id": 3227646, "pref_name": "FLUPENTHIXOL", "inchikey": "NJMYODHXAKYRHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2", "smiles": "OCCN1CCN(CCC=C2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1"}, {"compound_id": 3215854, "pref_name": "[DHA7]MCLA", "inchikey": "RMWLEIURXQBESL-OOMCYYCHSA-N", "inchi": "InChI=1S/C45H65N7O12/c123(2)203443(59)5237(45(62)63)27(6)39(55)4729(8)41(57)4932(171624(3)2125(4)35(6410)2231141211131531)26(5)38(54)5033(44(60)61)181936(53)4628(7)40(56)4830(9)42(58)5134/h1117,21,23,2527,2930,3235,37H,7,1820,22H2,16,810H3,(H,46,53)(H,47,55)(H,48,56)(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,60,61)(H,62,63)/b1716+,2421+/t25,26,27,29,30+,32,33+,34,35,37+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3459218, "pref_name": "3-((4-NITROBENZYLOXY)CARBONYL)-9,10-DIOXO-9,10-DIHYDROANTHRACENE-1,8-DIYL DIACETATE", "inchikey": "RGMYOKFRVFTWOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H17NO10/c1-13(28)36-20-5-3-4-18-22(20)25(31)23-19(24(18)30)10-16(11-21(23)37-14(2)29)26(32)35-12-15-6-8-17(9-7-15)27(33)34/h3-11H,12H2,1-2H3", "smiles": "CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(=O)C)c3C(=O)c12)C(=O)OCc4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3205642, "pref_name": "BENZENE, 2-IODO-1,3-DIMETHYL-", "inchikey": "QTUGGVBKWIYQSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9I/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3", "smiles": "Cc1cccc(C)c1I"}, {"compound_id": 3427843, "pref_name": "4-(4-BENZYLPIPERAZIN-1-YL)INDOLIN-2-ONE ", "inchikey": "TUVRDSTTWFDDHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21N3O/c23-19-13-16-17(20-19)7-4-8-18(16)22-11-9-21(10-12-22)14-15-5-2-1-3-6-15/h1-8H,9-14H2,(H,20,23)", "smiles": "O=C1Cc2c(N1)cccc2N3CCN(Cc4ccccc4)CC3"}, {"compound_id": 3430930, "pref_name": "BIDESETHYL AMODIAQUINE", "inchikey": "AVPAYZANVNXCCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O/c17-11-1-3-13-14(5-6-19-15(13)8-11)20-12-2-4-16(21)10(7-12)9-18/h1-8,21H,9,18H2,(H,19,20)", "smiles": "NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O"}, {"compound_id": 3237168, "pref_name": "ETHYL 2-BROMOPROPIONATE", "inchikey": "ARFLASKVLJTEJD-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9BrO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3", "smiles": "O=C(OCC)C(Br)C"}, {"compound_id": 3460073, "pref_name": "2-AMINO-1'-METHYL-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-3-CARBONITRILE", "inchikey": "VXTHFLXWLSPJSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15N3O3/c1-21-12-6-3-2-5-10(12)18(17(21)23)11(9-19)16(20)24-14-8-4-7-13(22)15(14)18/h2-3,5-6H,4,7-8,20H2,1H3", "smiles": "CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CCC3)C#N)c4ccccc14"}, {"compound_id": 3437997, "pref_name": "5-(((4-TERT-BUTYLBENZYL)(6-METHYLHEPTAN-2-YL)AMINO)(2,4-DIMETHOXYPHENYLAMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "GXNZMFCHMHMNKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H48N2O6/c1-22(2)12-11-13-23(3)36(21-24-14-16-25(17-15-24)33(4,5)6)30(29-31(37)41-34(7,8)42-32(29)38)35-27-19-18-26(39-9)20-28(27)40-10/h14-20,22-23,35H,11-13,21H2,1-10H3", "smiles": "COc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)N(Cc3ccc(cc3)C(C)(C)C)C(C)CCCC(C)C)c(OC)c1"}, {"compound_id": 3435022, "pref_name": "N5-BENZYL-3-((4-CHLOROPHENYLSULFONYL)METHYL)-N4-PROPYLISOXAZOLE-4,5-DICARBOXAMIDE", "inchikey": "JJDVJGSVJPWTRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22ClN3O5S/c1-2-12-24-21(27)19-18(14-32(29,30)17-10-8-16(23)9-11-17)26-31-20(19)22(28)25-13-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,24,27)(H,25,28)", "smiles": "CCCNC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)noc1C(=O)NCc3ccccc3"}, {"compound_id": 3427149, "pref_name": "METHYL 1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-1H-BENZO[D]IMIDAZOLE-4-CARBOXYLATE ", "inchikey": "ARXMRJQDGNRGDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N6O2/c1-3-4-12-24-28-25-22(27(34)35-2)10-7-11-23(25)33(24)17-18-13-15-19(16-14-18)20-8-5-6-9-21(20)26-29-31-32-30-26/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,29,30,31,32)", "smiles": "CCCCc1nc2c(cccc2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)C(=O)OC"}, {"compound_id": 3445956, "pref_name": "9-((4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBONYLOXY)NONANOIC ACID", "inchikey": "HSWPKGWNSMQBRD-IRILJHRSSA-N", "inchi": "InChI=1S/C39H64O5/c1-34(2)21-23-39(33(43)44-25-13-11-9-8-10-12-14-32(41)42)24-22-37(6)27(28(39)26-34)15-16-30-36(5)19-18-31(40)35(3,4)29(36)17-20-38(30,37)7/h15,28-31,40H,8-14,16-26H2,1-7H3,(H,41,42)/t28-,29-,30+,31-,36-,37+,38+,39-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCCCCCCCCC(=O)O"}, {"compound_id": 3245338, "pref_name": "D-ARABINO-HEXOSULOSE BIS(PHENYLHYDRAZONE)", "inchikey": "BZVNQJMWJJOFFB-UHFFFAOYSA-N", "inchi": "InChI=1/C18H22N4O4/c23-12-16(24)18(26)17(25)15(22-21-14-9-5-2-6-10-14)11-19-20-13-7-3-1-4-8-13/h1-11,16-18,20-21,23-26H,12H2", "smiles": "OCC(O)C(O)C(O)C(=NNC=1C=CC=CC1)C=NNC=2C=CC=CC2"}, {"compound_id": 3255262, "pref_name": "ETHYL A-ETHYL-1-HYDROXYCYCLOHEXANEACETATE", "inchikey": "CPCOUDFALHSPMH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O3/c1-3-10(11(13)15-4-2)12(14)8-6-5-7-9-12/h10,14H,3-9H2,1-2H3", "smiles": "O=C(OCC)C(CC)C1(O)CCCCC1"}, {"compound_id": 3233833, "pref_name": "1-PHENYLETHAN-1-ONE HYDRAZONE", "inchikey": "LEXOZHHIDPMMAC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N2/c1-7(10-9)8-5-3-2-4-6-8/h2-6H,9H2,1H3", "smiles": "N(N)=C(C=1C=CC=CC1)C"}, {"compound_id": 3427489, "pref_name": "N-(4-CYANOPHENYLCARBAMOYL)-2-(2,6-DICHLOROPHENYL)ACETIMIDAMIDE ", "inchikey": "CLLSHQKXLJBGGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12Cl2N4O/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)", "smiles": "Clc1cccc(Cl)c1CC(=N)NC(=O)Nc2ccc(cc2)C#N"}, {"compound_id": 3195827, "pref_name": "6-METHOXY-2,3-DIMETHYLQUINOXALINE", "inchikey": "QWGMPWRVGQLNHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O/c1-7-8(2)13-11-6-9(14-3)4-5-10(11)12-7/h4-6H,1-3H3", "smiles": "COc1cc2nc(C)c(C)nc2cc1"}, {"compound_id": 3252817, "pref_name": "HEXADECYLSUCCINIC ACID", "inchikey": "GCVQVCAAUXFNGJ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h18H,2-17H2,1H3,(H,21,22)(H,23,24)", "smiles": "O=C(O)CC(C(=O)O)CCCCCCCCCCCCCCCC"}, {"compound_id": 3457059, "pref_name": "6-(CYCLOPROPYLMETHYLTHIO)PYRIDIN-2-YL METHANESULFONATE", "inchikey": "RUSGLGBVNJZICM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO3S2/c1-16(12,13)14-9-3-2-4-10(11-9)15-7-8-5-6-8/h2-4,8H,5-7H2,1H3", "smiles": "CS(=O)(=O)Oc1cccc(SCC2CC2)n1"}, {"compound_id": 3430913, "pref_name": "1,1,1-TRIFLUORO-3-(PHENETHYLTHIO)PROPAN-2-ONE", "inchikey": "UJAGOKUXPHIFEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3OS/c12-11(13,14)10(15)8-16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2", "smiles": "FC(F)(F)C(=O)CSCCc1ccccc1"}, {"compound_id": 3219126, "pref_name": "5-METHOXYPSORALEN", "inchikey": "BGEBZHIAGXMEMV-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3", "smiles": "COC1=C2C=CC(=O)OC2=CC3=C1C=CO3"}, {"compound_id": 3260081, "pref_name": "4,4-BIS((TERT-BUTYL)DIOXY)-2,2,6,6-TETRAMETHYLPIPERIDINE", "inchikey": "KXBDQTYXCJTIEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H35NO4/c1-13(2,3)19-21-17(22-20-14(4,5)6)11-15(7,8)18-16(9,10)12-17/h18H,11-12H2,1-10H3", "smiles": "CC(C)(C)OOC1(CC(C)(C)NC(C)(C)C1)OOC(C)(C)C"}, {"compound_id": 3258458, "pref_name": "N-ISOVALERYLALANINE", "inchikey": "OJPSNARFDYTAEN-LURJTMIESA-N", "inchi": "InChI=1S/C8H15NO3/c1-5(2)4-7(10)9-6(3)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)/t6-/m0/s1", "smiles": "CC(C)CC(=O)N[C@@H](C)C(O)=O"}, {"compound_id": 3232867, "pref_name": "N-ETHYL-N-[(4S,6S)-6-METHYL-7,7-DIOXIDO-5,6-DIHYDRO-4H-THIENO[2,3-B]THIOPYRAN-4-YL]ACETAMIDE", "inchikey": "PZBSIOMRFDTKLQ-KWQFWETISA-N", "inchi": "InChI=1S/C12H17NO3S2/c1-4-13(9(3)14)11-7-8(2)18(15,16)12-10(11)5-6-17-12/h5-6,8,11H,4,7H2,1-3H3/t8-,11-/m0/s1", "smiles": "CCN([C@H]1C[C@H](C)S(=O)(=O)c2sccc12)C(C)=O"}, {"compound_id": 3428473, "pref_name": "5-(2-(DIETHYLAMINO)ETHYLAMINO)-8-HYDROXY-6H-IMIDAZO[4,5,1-DE]ACRIDIN-6-ONE ", "inchikey": "CUNDRHORZHFPLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N4O2/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3", "smiles": "CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4C(=O)c1c23"}, {"compound_id": 3222457, "pref_name": "FLUPYRSULFURON-METHYL", "inchikey": "DTVOKYWXACGVGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14F3N5O7S/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18/h4-6H,1-3H3,(H2,20,21,22,23,25)", "smiles": "COC(=O)c1ccc(nc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)C(F)(F)F"}, {"compound_id": 3250539, "pref_name": "3,4-DIMETHOXYSALICYLALDEHYDE", "inchikey": "UIOMNPYQUBMBOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4/c1-12-7-4-3-6(5-10)8(11)9(7)13-2/h3-5,11H,1-2H3", "smiles": "COc1c(OC)c(O)c(C=O)cc1"}, {"compound_id": 3214054, "pref_name": "TRICYCLO[2.2.1.02,6]HEPTANE, 1-ETHYL-3-METHOXY-", "inchikey": "MTDYTPWUZGEKKE-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H16O/c1-3-10-5-6-4-7(10)8(10)9(6)11-2/h6-9H,3-5H2,1-2H3/t6-,7-,8-,9-,10-/m1/s1", "smiles": "CCC12CC3CC1C2C3OC"}, {"compound_id": 3225168, "pref_name": "[[1-OXO-4-[(1-OXOALLYL)OXY]BUTYL]IMINO]DI-2,1-ETHANEDIYL DIACRYLATE", "inchikey": "ORNSXZLDJNNTIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NO7/c1-4-15(20)23-11-7-8-14(19)18(9-12-24-16(21)5-2)10-13-25-17(22)6-3/h4-6H,1-3,7-13H2", "smiles": "C=CC(=O)OCCCC(=O)N(CCOC(=O)C=C)CCOC(=O)C=C"}, {"compound_id": 3243271, "pref_name": "N-DODECYLBENZYLAMINE HYDROCHLORIDE", "inchikey": "OTPBAANTTKRERC-UHFFFAOYSA-N", "inchi": "InChI=1/C19H33N.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-20-18-19-15-12-11-13-16-19;/h11-13,15-16,20H,2-10,14,17-18H2,1H3;1H", "smiles": "Cl.C=1C=CC(=CC1)CNCCCCCCCCCCCC"}, {"compound_id": 3211000, "pref_name": "1,2-DIBROMOHEXANE", "inchikey": "NUUUANNAZVEWHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Br2/c1-2-3-4-6(8)5-7/h6H,2-5H2,1H3", "smiles": "CCCCC(Br)CBr"}, {"compound_id": 3245135, "pref_name": "2-BROMO-4'-NITROACETOPHENONE", "inchikey": "MBUPVGIGAMCMBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2", "smiles": "[O-][N+](=O)c1ccc(cc1)C(=O)CBr"}, {"compound_id": 3255181, "pref_name": "NICARAVEN", "inchikey": "KTXBOOWDLPUROC-NSHDSACASA-N", "inchi": "InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21)/t11-/m0/s1", "smiles": "C[C@@H](CNC(=O)c1cccnc1)NC(=O)c1cccnc1"}, {"compound_id": 3219690, "pref_name": "1-ETHOXY-1-(2-METHYLBUTOXY)ETHANE", "inchikey": "LKRCICUSBPPEPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O2/c1-5-8(3)7-11-9(4)10-6-2/h8-9H,5-7H2,1-4H3", "smiles": "CCC(C)COC(C)OCC"}, {"compound_id": 3439763, "pref_name": "N-DIHYDROCINNAMOYL SEROTONIN", "inchikey": "OUZSUFGSKDEDNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O2/c22-16-7-8-18-17(12-16)15(13-21-18)10-11-20-19(23)9-6-14-4-2-1-3-5-14/h1-5,7-8,12-13,21-22H,6,9-11H2,(H,20,23)", "smiles": "Oc1ccc2[nH]cc(CCNC(=O)CCc3ccccc3)c2c1"}, {"compound_id": 3222276, "pref_name": "METHYL 3-(BROMOMETHYL)-2-BENZOFURANCARBOXYLATE", "inchikey": "DUXQSFDZZHXQGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9BrO3/c1-14-11(13)10-8(6-12)7-4-2-3-5-9(7)15-10/h2-5H,6H2,1H3", "smiles": "COC(=O)c1c(CBr)c2ccccc2o1"}, {"compound_id": 3198376, "pref_name": "3H-PYRAZOL-3-ONE, 4,4'-METHYLENEBIS[1,2-DIHYDRO-1,5-DIMETHYL-2-PHENYL-", "inchikey": "QATHNKNPUVVKHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24N4O2/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19/h5-14H,15H2,1-4H3", "smiles": "Cn1n(c(=O)c(Cc2c(C)n(C)n(c2=O)c2ccccc2)c1C)c1ccccc1"}, {"compound_id": 3251123, "pref_name": "(22A,25R)-28-ACETYLSPIROSOL-5-EN-3\u00df-OL", "inchikey": "JXAZKNVJWYDQJY-KYOMLBQKSA-N", "inchi": "InChI=1/C29H45NO3/c1-17-8-13-29(30(16-17)19(3)31)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,32H,7-16H2,1-5H3", "smiles": "O=C(N1CC(C)CCC21OC3CC4C5CC=C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C"}, {"compound_id": 3236696, "pref_name": "TRISODIUM 2-[[6-[[4-(ETHYLPHENYLAMINO)-6-FLUORO-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE", "inchikey": "HUBCJMNHXBJUAT-UHFFFAOYSA-K", "inchi": "InChI=1/C31H24FN7O10S3.3Na/c1-2-39(19-7-4-3-5-8-19)31-35-29(32)34-30(36-31)33-18-11-12-20-17(15-18)16-25(51(44,45)46)26(27(20)40)38-37-23-14-13-21-22(28(23)52(47,48)49)9-6-10-24(21)50(41,42)43;;;/h3-16,40H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,33,34,35,36);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].CCN(c1ccccc1)c6nc(F)nc(Nc4cc5cc(c(N=Nc3ccc2c(cccc2c3S([O-])(=O)=O)S([O-])(=O)=O)c(O)c5cc4)S([O-])(=O)=O)n6"}, {"compound_id": 3207637, "pref_name": "HEXAHYDRO-1,3,5-TRIAZINE", "inchikey": "LKLLNYWECKEQIB-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2", "smiles": "N1CNCNC1"}, {"compound_id": 3241978, "pref_name": "ALPRAFENONE", "inchikey": "WUUQBRHWNUFEEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H35NO4/c1-6-25(3,4)26-16-21(27)17-30-24-15-19(10-14-23(24)29-5)9-13-22(28)20-11-7-18(2)8-12-20/h7-8,10-12,14-15,21,26-27H,6,9,13,16-17H2,1-5H3", "smiles": "CCC(C)(C)NCC(O)COc1cc(CCC(=O)c2ccc(C)cc2)ccc1OC"}, {"compound_id": 3243443, "pref_name": "PROPANE, 1-METHOXY-", "inchikey": "VNKYTQGIUYNRMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3", "smiles": "CCCOC"}, {"compound_id": 3236940, "pref_name": "3-[[1-[(ANILINO)CARBONYL]-2-OXOPROPYL]AZO]-2-HYDROXY-5-NITROBENZENESULPHONIC ACID", "inchikey": "WPZBEKVKMIOWDO-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14N4O8S/c1-9(21)14(16(23)17-10-5-3-2-4-6-10)19-18-12-7-11(20(24)25)8-13(15(12)22)29(26,27)28/h2-8,14,22H,1H3,(H,17,23)(H,26,27,28)", "smiles": "O=C(NC=1C=CC=CC1)C(N=NC=2C=C(C=C(C2O)S(=O)(=O)O)[N+](=O)[O-])C(=O)C"}, {"compound_id": 3197078, "pref_name": "FURO(2,3-B)QUINOLINE, 4,7-DIMETHOXY-", "inchikey": "TWGHMXOYRUTQOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11NO3/c1-15-8-3-4-9-11(7-8)14-13-10(5-6-17-13)12(9)16-2/h3-7H,1-2H3", "smiles": "COC1=CC2=C(C=C1)C(OC)=C1C=COC1=N2"}, {"compound_id": 3239062, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(7-METHOXY-4-OXO-2-PHENYLCHROMEN-3-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "BRQDNQXQNQAPGY-XTLXVGOWSA-N", "inchi": "InChI=1S/C22H20O10/c1-29-11-7-8-12-13(9-11)30-18(10-5-3-2-4-6-10)19(14(12)23)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1", "smiles": "COc1ccc2c(c1)oc(c1ccccc1)c(c2=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3238380, "pref_name": "PENTASODIUM 4-HYDROXY-5-[[4-[[[[5-HYDROXY-7-SULPHONATO-6-[[2-SULPHONATO-4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-5-METHOXY-O-TOLYL]AZO]NAPHTHALENE-2,7-DISULPHONATE", "inchikey": "BRZMATKZKCMEPJ-UHFFFAOYSA-I", "inchi": "InChI=1/C41H32N8O19S5.5Na/c1-20-11-32(35(68-2)19-31(20)47-48-33-17-27(70(56,57)58)13-22-14-28(71(59,60)61)18-34(50)38(22)33)43-41(52)42-24-5-9-29-21(12-24)15-37(73(65,66)67)39(40(29)51)49-46-30-10-6-25(16-36(30)72(62,63)64)45-44-23-3-7-26(8-4-23)69(53,54)55;;;;;/h3-19,50-51H,1-2H3,(H2,42,43,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])C=C3S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])NC5=CC(=C(N=NC=6C=C(C=C7C=C(C=C(O)C67)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C5OC)C"}, {"compound_id": 3231217, "pref_name": "4-CHLORO-3-NITROPYRIDINE", "inchikey": "JOTRPRKONYTVBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3ClN2O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H", "smiles": "[O-][N+](=O)c1cnccc1Cl"}, {"compound_id": 3262286, "pref_name": "4-((4-AMINO-3,5-DIISOPROPYLPHENYL)METHYL)-2,6-DIETHYLANILINE", "inchikey": "XOMUHHURHSJLDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H34N2/c1-7-18-10-16(11-19(8-2)22(18)24)9-17-12-20(14(3)4)23(25)21(13-17)15(5)6/h10-15H,7-9,24-25H2,1-6H3", "smiles": "CCc1cc(Cc2cc(C(C)C)c(N)c(c2)C(C)C)cc(CC)c1N"}, {"compound_id": 3246274, "pref_name": "ETHYL 4'-HYDROXY-3'-METHOXYCINNAMATE", "inchikey": "ATJVZXXHKSYELS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3", "smiles": "O=C(OCC)C=CC1=CC=C(O)C(OC)=C1"}, {"compound_id": 3246553, "pref_name": "11-[3-(DIMETHYLAMINO)-2-METHYLPROPYL]-5,6-DIHYDROBENZO[B][1]BENZAZEPIN-5-OL", "inchikey": "PBUTZRBWGXMKPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H26N2O/c1-15(13-21(2)3)14-22-18-10-6-4-8-16(18)12-20(23)17-9-5-7-11-19(17)22/h4-11,15,20,23H,12-14H2,1-3H3", "smiles": "CC(CN(C)C)CN1c2ccccc2CC(c2ccccc12)O"}, {"compound_id": 3452306, "pref_name": "2-(2-((2,5-DIMETHOXYBENZYLIDENE)HYDRAZONO)-3-PHENYL-2,3-DIHYDROTHIAZOL-4-YL)CYCLOHEXA-2,5-DIENE-1,4-DIONE", "inchikey": "HXIWFNHVSISJPE-HLMATHERSA-N", "inchi": "InChI=1S/C24H19N3O4S/c1-30-19-9-11-23(31-2)16(12-19)14-25-26-24-27(17-6-4-3-5-7-17)21(15-32-24)20-13-18(28)8-10-22(20)29/h3-15H,1-2H3/b25-14+,26-24-", "smiles": "COc1ccc(OC)c(\\C=N\\N=C\\2/SC=C(N2c3ccccc3)C4=CC(=O)C=CC4=O)c1"}, {"compound_id": 3452904, "pref_name": "(E)-6-BROMO-3-(4-(3-(4-CHLOROPHENYL)ACRYLOYL)PHENYL)-2-(PYRIDIN-4-YL)QUINAZOLIN-4(3H)-ONE", "inchikey": "GDTOUZZKMAKWQR-KGVSQERTSA-N", "inchi": "InChI=1S/C28H17BrClN3O2/c29-21-6-11-25-24(17-21)28(35)33(27(32-25)20-13-15-31-16-14-20)23-9-4-19(5-10-23)26(34)12-3-18-1-7-22(30)8-2-18/h1-17H/b12-3+", "smiles": "Clc1ccc(\\C=C\\C(=O)c2ccc(cc2)N3C(=O)c4cc(Br)ccc4N=C3c5ccncc5)cc1"}, {"compound_id": 3214906, "pref_name": "PINNATOXIN A", "inchikey": "ZYFHPTPXLHNGQK-PBTOPYJBSA-N", "inchi": "InChI=1/C41H61NO9/c1-24-8-6-10-32-38(20-25(2)27(4)23-42-32)15-11-28(36(44)45)19-31(38)34-35-33(43)26(3)21-40(49-34,50-35)22-30-9-7-13-39(47-30)16-17-41(51-39)37(5,46)14-12-29(18-24)48-41/h19,25-27,29-31,33-35,43,46H,1,6-18,20-23H2,2-5H3,(H,44,45)/t25-,26+,27-,29-,30+,31+,33+,34-,35-,37+,38?,39?,40?,41?/s2", "smiles": "[H][C@]12OC3(C[C@@H](C)[C@H]1O)C[C@@]1([H])CCCC4(CCC5(O4)O[C@@]([H])(CC[C@@]5(C)O)CC(=C)CCCC4=NC[C@H](C)[C@@H](C)CC44CCC(=C[C@]4([H])[C@]2([H])O3)C(O)=O)O1"}, {"compound_id": 3200430, "pref_name": "DECANOIC ACID, 3-OXO-, METHYL ESTER", "inchikey": "QOQWSGSXXQSUOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h3-9H2,1-2H3", "smiles": "CCCCCCCC(=O)CC(=O)OC"}, {"compound_id": 3235446, "pref_name": "1,3-PROPANEDIAMINE, N,N'-BIS[2-(DIETHYLAMINO)ETHYL]-", "inchikey": "DNLSJBVDVPAZJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H36N4/c1-5-18(6-2)14-12-16-10-9-11-17-13-15-19(7-3)8-4/h16-17H,5-15H2,1-4H3", "smiles": "CCN(CC)CCNCCCNCCN(CC)CC"}, {"compound_id": 3224115, "pref_name": "HYDROXYCITRONELLAL DIMETHYL ACETAL", "inchikey": "QCJVKUULZGKQDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3", "smiles": "COC(CC(C)CCCC(C)(C)O)OC"}, {"compound_id": 3247689, "pref_name": "(E)-1-CHLORO-4-(4-CHLORO-1-METHYL-1-BUTENYL)BENZENE", "inchikey": "VMURKBLKZQMOFG-YCRREMRBSA-N", "inchi": "InChI=1/C11H12Cl2/c1-9(3-2-8-12)10-4-6-11(13)7-5-10/h3-7H,2,8H2,1H3", "smiles": "ClC1=CC=C(C=C1)C(=CCCCl)C"}, {"compound_id": 3235072, "pref_name": "2,2-DICHLOROVINYL 2-ETHYLSULPHINYLETHYL METHYL PHOSPHATE", "inchikey": "AACILMLPSLEQMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13Cl2O5PS/c1-3-16(11)5-4-13-15(10,12-2)14-6-7(8)9/h6H,3-5H2,1-2H3", "smiles": "CC[S](=O)CCO[P](=O)(OC)OC=C(Cl)Cl"}, {"compound_id": 3216901, "pref_name": "2-METHYL-1-PROPANOL", "inchikey": "ZXEKIIBDNHEJCQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3", "smiles": "CC(C)CO"}, {"compound_id": 3429709, "pref_name": "2,4,2',4'-TETRAHYDROXYCHALCONE ", "inchikey": "ZWTDXYUDJYDHJR-QHHAFSJGSA-N", "inchi": "InChI=1S/C15H12O5/c16-10-3-1-9(14(19)7-10)2-6-13(18)12-5-4-11(17)8-15(12)20/h1-8,16-17,19-20H/b6-2+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2ccc(O)cc2O)c(O)c1"}, {"compound_id": 2127356, "pref_name": "MIANSERIN", "inchikey": "UEQUQVLFIPOEMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3", "smiles": "CN1CCN2c3ccccc3Cc3ccccc3C2C1"}, {"compound_id": 3123041, "pref_name": "IMLUNESTRANT", "inchikey": "UVBQMXOKKDCBJN-MUUNZHRXSA-N", "inchi": "InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2/t28-/m1/s1", "smiles": "Oc1ccc2c3c(cnc2c1)-c1ccc(C(F)(F)F)cc1O[C@@H]3c1ccc(OCCN2CC(CF)C2)cc1"}, {"compound_id": 3254478, "pref_name": "2-(1,1-DIMETHYLETHYL)CYCLOHEXYL METHACRYLATE", "inchikey": "YDLVSIHYCVMLPY-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O2/c1-10(2)13(15)16-12-9-7-6-8-11(12)14(3,4)5/h11-12H,1,6-9H2,2-5H3", "smiles": "O=C(OC1CCCCC1C(C)(C)C)C(=C)C"}, {"compound_id": 3211198, "pref_name": "(Z)-ANETHOLE", "inchikey": "RUVINXPYWBROJD-ARJAWSKDSA-N", "inchi": "InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-", "smiles": "COC1=CC=C(C=C/C)C=C1;COc1ccc(C=C/C)cc1"}, {"compound_id": 3206501, "pref_name": "3-BROMO-2,2-DIMETHYLPROPYL BROMOCHLOROPHOSPHATE", "inchikey": "WAXPIYHHPONHIN-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10Br2ClO2P/c1-5(2,3-6)4-10-11(7,8)9/h3-4H2,1-2H3", "smiles": "O=P(Cl)(Br)OCC(C)(C)CBr"}, {"compound_id": 3221027, "pref_name": "1,2,3-TRICHLOROPROPANE", "inchikey": "CFXQEHVMCRXUSD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2", "smiles": "ClCC(Cl)CCl"}, {"compound_id": 3432579, "pref_name": "PROPAMOCARB HYDROCHLORIDE", "inchikey": "MKIMSXGUTQTKJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H", "smiles": "Cl.CCCOC(=O)NCCCN(C)C"}, {"compound_id": 3427872, "pref_name": "5-(2-CHLORO-4-FLUORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-7-(1-ISOPROPYL-PIPERIDIN-4-YL)-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE ", "inchikey": "KXNNHYBPDFMKQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36)", "smiles": "CC(C)N1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl"}, {"compound_id": 3227389, "pref_name": "ETHYL CIS-2-(2,2-DICHLOROVINYL)-3,3-DIMETHYLCYCLOPROPANECARBOXYLATE", "inchikey": "QPTWKDNRYCGMJM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14Cl2O2/c1-4-14-9(13)8-6(5-7(11)12)10(8,2)3/h5-6,8H,4H2,1-3H3", "smiles": "O=C(OCC)C1C(C=C(Cl)Cl)C1(C)C"}, {"compound_id": 3260209, "pref_name": "1-(4-CHLOROPHENYL)-1,3-DIMETHYLUREA", "inchikey": "XZTUYISAOWDOSC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11ClN2O/c1-11-9(13)12(2)8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)", "smiles": "CNC(=O)N(C)c1ccc(Cl)cc1"}, {"compound_id": 3434367, "pref_name": "5-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(FURAN-2-YL)-8-NITRO-2,3,5,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,6(1H)-DICARBONITRILE", "inchikey": "UGFLDWBKGWEKNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H17Cl2F3N6O3/c27-16-4-5-17(18(10-16)26(29,30)31)23-25(13-32,14-33)21(19-2-1-9-40-19)22(37(38)39)24-35(7-8-36(23)24)12-15-3-6-20(28)34-11-15/h1-6,9-11,21,23H,7-8,12H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2C(c4ccc(Cl)cc4C(F)(F)F)C(C#N)(C#N)C1c5occc5"}, {"compound_id": 3227365, "pref_name": "HEPTADECAFLUORO-N-METHYLISOOCTANESULPHONAMIDE", "inchikey": "ZGKQZNCLVBOAST-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)6(17,18)5(15,16)4(13,14)3(11,12)2(10,7(19,20)21)8(22,23)24/h27H,1H3", "smiles": "CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F"}, {"compound_id": 3241921, "pref_name": "VCH-DIEPOXIDE", "inchikey": "OECTYKWYRCHAKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2", "smiles": "C1CC2C(CC1C1CO1)O2"}, {"compound_id": 3224261, "pref_name": "ETHANAMINE, N,N-DIETHYL-2-PHENOXY-", "inchikey": "OOYKEEROCQGXPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO/c1-3-13(4-2)10-11-14-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3", "smiles": "CCN(CC)CCOc1ccccc1"}, {"compound_id": 3247023, "pref_name": "TRISODIUM 2,4-DIHYDROXY-3,5-BIS[(4-SULPHONATOPHENYL)AZO]BENZENESULPHONATE", "inchikey": "DFMOHCXRLKRLHB-UHFFFAOYSA-K", "inchi": "InChI=1/C18H14N4O11S3.3Na/c23-17-14(21-19-10-1-5-12(6-2-10)34(25,26)27)9-15(36(31,32)33)18(24)16(17)22-20-11-3-7-13(8-4-11)35(28,29)30;;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(C(O)=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])C=C1"}, {"compound_id": 3224186, "pref_name": "1,8-DICHLOROPERFLUOROOCTANE", "inchikey": "GFQXWORJCNTDPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8Cl2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26", "smiles": "FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl"}, {"compound_id": 3215174, "pref_name": "BENZENE, 1,4-DIMETHOXY-2-NITRO-", "inchikey": "UPTOWXNJLZJTGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3", "smiles": "COc1ccc(OC)c(c1)[N+]([O-])=O"}, {"compound_id": 3435123, "pref_name": "(S)-METHYL 1-(2,3-BIS(3,4-DIMETHOXYPHENYL)ACRYLOYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "FLWGRVYXFBDVGI-BIRYMOPTSA-N", "inchi": "InChI=1S/C25H29NO7/c1-29-20-10-8-16(14-22(20)31-3)13-18(17-9-11-21(30-2)23(15-17)32-4)24(27)26-12-6-7-19(26)25(28)33-5/h8-11,13-15,19H,6-7,12H2,1-5H3/b18-13+/t19-/m0/s1", "smiles": "COC(=O)[C@@H]1CCCN1C(=O)\\C(=C\\c2ccc(OC)c(OC)c2)\\c3ccc(OC)c(OC)c3"}, {"compound_id": 3205600, "pref_name": "1,4-DIOXASPIRO[4.4]NONANE, 2-BUTYL-", "inchikey": "RZZUCKICOCVJJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O2/c1-2-3-6-10-9-12-11(13-10)7-4-5-8-11/h10H,2-9H2,1H3", "smiles": "CCCCC1COC2(CCCC2)O1"}, {"compound_id": 3205441, "pref_name": "CYCLOTETRADEC-2-EN-1-ONE", "inchikey": "RYRDADIPPFMIQM-ZRDIBKRKSA-N", "inchi": "InChI=1/C14H24O/c15-14-12-10-8-6-4-2-1-3-5-7-9-11-13-14/h10,12H,1-9,11,13H2", "smiles": "O=C1C=CCCCCCCCCCCC1"}, {"compound_id": 3261637, "pref_name": "PENTYL 2-METHYLVALERATE", "inchikey": "SDCYWLNURCILGU-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-4-6-7-9-13-11(12)10(3)8-5-2/h10H,4-9H2,1-3H3", "smiles": "O=C(OCCCCC)C(C)CCC"}, {"compound_id": 3241208, "pref_name": "ACETYL(2-CHLORO-6-FLUOROPHENYL)ACETONITRILE", "inchikey": "DARQRNNQPWWWJT-UHFFFAOYSA-N", "inchi": "InChI=1/C10H7ClFNO/c1-6(14)7(5-13)10-8(11)3-2-4-9(10)12/h2-4,7H,1H3", "smiles": "N#CC(C(=O)C)C=1C(F)=CC=CC1Cl"}, {"compound_id": 3459416, "pref_name": "(5Z)-5-((1-METHYL-5-NITRO-1H-IMIDAZOL-2-YL)METHYLENE)-2-(4-PHENYLTHIAZOL-2-YLIMINO)THIAZOLIDIN-4-ONE", "inchikey": "ZMQCXLMQRKSKAA-ZROIWOOFSA-N", "inchi": "InChI=1S/C18H13N5O3S2/c1-22-12(7-8-15(22)23(25)26)9-14-16(24)20-18(28-14)21-17-19-13(10-27-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20,21,24)/b14-9-", "smiles": "Cn1c(\\C=C\\2/S\\C(=N\\c3nc(cs3)c4ccccc4)\\NC2=O)ccc1[N+](=O)[O-]"}, {"compound_id": 3222846, "pref_name": "8-HYDROXY-6-METHYL-9,10-DIOXO-3-(PENTOFURANOSYLOXY)-9,10-DIHYDROANTHRACEN-1-YL HEXOPYRANOSIDE", "inchikey": "JDATZHJVVZWTEM-UHFFFAOYSA-N", "inchi": "InChI=1/C26H28O14/c1-8-2-10-16(12(29)3-8)21(33)17-11(18(10)30)4-9(37-25-23(35)20(32)15(7-28)39-25)5-13(17)38-26-24(36)22(34)19(31)14(6-27)40-26/h2-5,14-15,19-20,22-29,31-32,34-36H,6-7H2,1H3", "smiles": "O=C1C=2C=C(OC3OC(CO)C(O)C3O)C=C(OC4OC(CO)C(O)C(O)C4O)C2C(=O)C5=C(O)C=C(C=C15)C"}, {"compound_id": 3456823, "pref_name": "5'-METHOXY-1,7,7-TRIMETHYLSPIRO[BICYCLO[2.2.1]HEPTANE-2,2'-[1,4,5{5}]OXAZAPHOSPHOLIDINE]-5'-THIONE", "inchikey": "HTLMHIOPOHOVTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22NO2PS/c1-10(2)9-5-6-11(10,3)12(7-9)8-13-16(17,14-4)15-12/h9H,5-8H2,1-4H3,(H,13,17)", "smiles": "COP1(=S)NCC2(CC3CCC2(C)C3(C)C)O1"}, {"compound_id": 3207863, "pref_name": "KINOPRENE", "inchikey": "FZRBKIRIBLNOAM-WHVZTFIZSA-N", "inchi": "InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+", "smiles": "CC(C)CCCC(C)CC=CC(C)=CC(=O)OCC#C"}, {"compound_id": 3430172, "pref_name": "2-(2-(4-BROMO-2-METHYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHYLPHENYL)ACETAMIDE", "inchikey": "NDQUARXNKPUEDR-FLFQWRMESA-N", "inchi": "InChI=1S/C21H22BrN3OS/c1-4-15-5-8-17(9-6-15)23-20(26)12-18-13-27-21(25(18)3)24-19-10-7-16(22)11-14(19)2/h5-11,13H,4,12H2,1-3H3,(H,23,26)/b24-21-", "smiles": "CCc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(Br)cc3C)\\N2C)cc1"}, {"compound_id": 3210972, "pref_name": "1-NAPHTHYLAMINE, 5,6,7,8-TETRAHYDRO-", "inchikey": "SODWJACROGQSMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6,11H2", "smiles": "Nc1c2CCCCc2ccc1"}, {"compound_id": 3432428, "pref_name": "(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-6,9A,11A-TRIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE", "inchikey": "OJXBUKBKWQOFGZ-KCQAWASRSA-N", "inchi": "InChI=1S/C24H38N2O2/c1-6-26(7-2)22(28)19-9-8-17-16-14-25-21-15(3)20(27)11-13-24(21,5)18(16)10-12-23(17,19)4/h16-19,25H,6-14H2,1-5H3/t16-,17-,18-,19+,23-,24+/m0/s1", "smiles": "CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 3206862, "pref_name": "FLOXACRINE", "inchikey": "AWHZKKVSUJJVNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13ClF3NO3/c21-13-5-6-15-14(9-13)19(27)18-16(25(15)28)7-11(8-17(18)26)10-1-3-12(4-2-10)20(22,23)24/h1-6,9,11,28H,7-8H2", "smiles": "ON1C2=C(C(=O)CC(C2)c3ccc(cc3)C(F)(F)F)C(=O)c4cc(Cl)ccc14"}, {"compound_id": 3211241, "pref_name": "4-BENZYLOXYBENZOIC ACID", "inchikey": "AQSCHALQLXXKKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)", "smiles": "OC(=O)c1ccc(OCc2ccccc2)cc1"}, {"compound_id": 3440036, "pref_name": "1-(4-(1-ACETYL-5-(4-HYDROXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-4-AMINO-3-METHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "ARUSOWFMMKNDLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N6O3/c1-12-22-26(20(29)24(12)21)16-7-3-14(4-8-16)18-11-19(25(23-18)13(2)27)15-5-9-17(28)10-6-15/h3-10,19,28H,11,21H2,1-2H3", "smiles": "CC(=O)N1N=C(CC1c2ccc(O)cc2)c3ccc(cc3)N4N=C(C)N(N)C4=O"}, {"compound_id": 3253585, "pref_name": "2,2'-(6-METHYL-2-PROPYLPYRIMIDIN-4-YL)IMINODIETHANOL", "inchikey": "CQDORQXCAOMVBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H21N3O2/c1-3-4-11-13-10(2)9-12(14-11)15(5-7-16)6-8-17/h9,16-17H,3-8H2,1-2H3", "smiles": "CCCc1nc(C)cc(n1)N(CCO)CCO"}, {"compound_id": 3209927, "pref_name": "3,4-DIMETHYLHEX-3-EN-2-ONE", "inchikey": "WRHRFVOAEDXVPC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O/c1-5-6(2)7(3)8(4)9/h5H2,1-4H3", "smiles": "O=C(C(=C(C)CC)C)C"}, {"compound_id": 3258377, "pref_name": "N-ETHYL-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-PENTADECAFLUORO-N-[3-(TRICHLOROSILYL)PROPYL]HEPTANE-1-SULPHONAMIDE", "inchikey": "FGUIJRKFZDKNCE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H11Cl3F15NO2SSi/c1-2-31(4-3-5-35(13,14)15)34(32,33)12(29,30)10(24,25)8(20,21)6(16,17)7(18,19)9(22,23)11(26,27)28/h2-5H2,1H3", "smiles": "O=S(=O)(N(CC)CCC[Si](Cl)(Cl)Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3255805, "pref_name": "N-(3,4-DIFLUOROPHENYL)ACETAMIDE,", "inchikey": "PSXXZHPJADTUNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7F2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)", "smiles": "CC(=O)Nc1ccc(F)c(F)c1"}, {"compound_id": 3233295, "pref_name": "4,8-DIMETHYL-3,7-NONADIENE-2-ONE", "inchikey": "QAFYGHBGWCPRCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8H,5,7H2,1-4H3", "smiles": "CC(=CCCC(=CC(=O)C)C)C"}, {"compound_id": 3208828, "pref_name": "2-BENZYL-2-(DIMETHYLAMINO)-1-[4-(MORPHOLIN-4-YL)PHENYL]BUTAN-1-ONE", "inchikey": "UHFFVFAKEGKNAQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3", "smiles": "CCC(Cc1ccccc1)(N(C)C)C(=O)c1ccc(cc1)N1CCOCC1"}, {"compound_id": 3459995, "pref_name": "(2Z,4Z)-N-BENZYL-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "YGZGDTXUUMIPSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N4S/c1-13-6-5-9-15-10-16-12-21-23-19(24-18(16)22-17(13)15)20-11-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,20,23)", "smiles": "Cc1cccc2cc3C=NN=C(NCc4ccccc4)Sc3nc12"}, {"compound_id": 3210061, "pref_name": "1-BUTOXY-1-ISOPENTYLOXYETHANE", "inchikey": "OOTKYVQGUQRYPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O2/c1-5-6-8-12-11(4)13-9-7-10(2)3/h10-11H,5-9H2,1-4H3", "smiles": "CCCCOC(C)OCCC(C)C"}, {"compound_id": 3260399, "pref_name": "SODIUM LAUROYL 2-METHYL ISETHIONATE", "inchikey": "NVIZQHFCDBQNPH-UHFFFAOYSA-M", "inchi": "InChI=1/C15H30O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-15(16)20-14(2)13-21(17,18)19;/h14H,3-13H2,1-2H3,(H,17,18,19);/q;+1/p-1", "smiles": "C(CCCCCCCCCCC)(=O)OC(CS(=O)(=O)[O-])C.[Na+]"}, {"compound_id": 3213287, "pref_name": "2,2,3-TRIMETHYLHEXANE", "inchikey": "CBVFSZDQEHBJEQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3", "smiles": "CCCC(C)C(C)(C)C"}, {"compound_id": 3444655, "pref_name": "N-TRANS-TRANS FARNESYL-N'-(2-ADAMANTYL)ETHANE-1,2-DIAMINE HYDROCHLORIDE", "inchikey": "JYORTMORAOGYOS-HBTONSTMSA-N", "inchi": "InChI=1S/C27H46N2.ClH/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-28-13-14-29-27-25-16-23-15-24(18-25)19-26(27)17-23;/h7,9,11,23-29H,5-6,8,10,12-19H2,1-4H3;1H/b21-9+,22-11+;", "smiles": "Cl.CC(=CCC\\C(=C\\CC\\C(=C\\CNCCNC1C2CC3CC(CC1C3)C2)\\C)\\C)C"}, {"compound_id": 3454747, "pref_name": "(E)-METHYL 3-METHOXY-2-(2-((2-(P-TOLYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YLOXY)METHYL)PHENYL)ACRYLATE", "inchikey": "PWNKHDQPFFBVSA-XMHGGMMESA-N", "inchi": "InChI=1S/C24H22F3N3O4/c1-15-8-10-17(11-9-15)28-23-29-20(24(25,26)27)12-21(30-23)34-13-16-6-4-5-7-18(16)19(14-32-2)22(31)33-3/h4-12,14H,13H2,1-3H3,(H,28,29,30)/b19-14+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2cc(nc(Nc3ccc(C)cc3)n2)C(F)(F)F"}, {"compound_id": 3240049, "pref_name": "4-METHYL-3-(TRIFLUOROMETHYL)BENZOIC ACID", "inchikey": "CAPKAYDTKWGFQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)", "smiles": "Cc1ccc(cc1C(F)(F)F)C(O)=O"}, {"compound_id": 3208864, "pref_name": "ETHYL HEPT-2-YNOATE", "inchikey": "GDCQMGYMFGPMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h3-6H2,1-2H3", "smiles": "CCCCC#CC(=O)OCC"}, {"compound_id": 3204954, "pref_name": "SPINOSYN D", "inchikey": "RDECBWLKMPEKPM-PSCJHHPTSA-N", "inchi": "InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1", "smiles": "CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(C)=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC"}, {"compound_id": 3448598, "pref_name": "RAC-2-(3-(TRIFLUOROMETHYL)PHENYLTHIO)MORPHOLIN-3-ONE", "inchikey": "TZPBEBWPXFUTPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10F3NO2S/c12-11(13,14)7-2-1-3-8(6-7)18-10-9(16)15-4-5-17-10/h1-3,6,10H,4-5H2,(H,15,16)", "smiles": "FC(F)(F)c1cccc(SC2OCCNC2=O)c1"}, {"compound_id": 2124514, "pref_name": "LORACARBEF", "inchikey": "JAPHQRWPEGVNBT-UTUOFQBUSA-N", "inchi": "InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1", "smiles": "N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1"}, {"compound_id": 2320175, "pref_name": "GW-870086", "inchikey": "WUBKGTSFJSEIEM-NSHBDUGJSA-N", "inchi": "InChI=1S/C31H39F2NO6/c1-16-12-18-19-14-21(32)20-13-17(35)8-9-28(20,6)30(19,33)22(36)15-29(18,7)31(16,25(38)39-11-10-34)40-24(37)23-26(2,3)27(23,4)5/h8-9,13,16,18-19,21-23,36H,11-12,14-15H2,1-7H3/t16-,18+,19+,21+,22+,28+,29+,30+,31+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1C(C)(C)C1(C)C)C(=O)OCC#N"}, {"compound_id": 3245775, "pref_name": "2-(CHLOROMETHYL)-1-METHYLPIPERIDINE", "inchikey": "FGMRHGUEOYXVMX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14ClN/c1-9-5-3-2-4-7(9)6-8/h7H,2-6H2,1H3", "smiles": "ClCC1N(C)CCCC1"}, {"compound_id": 3438059, "pref_name": "(Z)-2-((Z)-3,7-DIMETHYLOCTA-2,6-DIENYLIDENE)-N-(5-P-TOLYL-1,3,4-OXADIAZOL-2-YL)HYDRAZINECARBOXAMIDE", "inchikey": "SNVATBDECSBSNQ-LLRIMJKVSA-N", "inchi": "InChI=1S/C20H25N5O2/c1-14(2)6-5-7-15(3)12-13-21-24-19(26)22-20-25-23-18(27-20)17-10-8-16(4)9-11-17/h6,8-13H,5,7H2,1-4H3,(H2,22,24,25,26)/b15-12-,21-13-", "smiles": "CC(=CCC\\C(=C/C=N\\NC(=O)Nc1oc(nn1)c2ccc(C)cc2)\\C)C"}, {"compound_id": 3245668, "pref_name": "1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 2-[2-(2-ETHOXYETHOXY)ETHYL]-6-HYDROXY-5-[(2-METHYL-4-NITROPHENYL)AZO]-", "inchikey": "LBTJLLHSDMFUTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H24N4O7/c1-3-35-11-12-36-10-9-28-24(31)18-6-4-5-17-22(18)19(25(28)32)14-21(23(17)30)27-26-20-8-7-16(29(33)34)13-15(20)2/h4-8,13-14,26H,3,9-12H2,1-2H3/b27-21-", "smiles": "CCOCCOCCn1c(=O)c2cccc3c2c(c/c(=N/Nc2c(C)cc(cc2)[N+](=O)[O-])/c3=O)c1=O"}, {"compound_id": 3223886, "pref_name": "(14R*,18R*)-14,18-DIMETHYL-1,4,7,10,13-PENTAOXA-16-AZACYCLOOCTADECANE", "inchikey": "FVBSVZZRWQOUPT-ZIAGYGMSSA-N", "inchi": "InChI=1S/C14H29NO5/c1-13-11-15-12-14(2)20-10-8-18-6-4-16-3-5-17-7-9-19-13/h13-15H,3-12H2,1-2H3/t13-,14-/m0/s1", "smiles": "CC1CNCC(C)OCCOCCOCCOCCO1"}, {"compound_id": 3221795, "pref_name": "DI-1-PROPENYL SULFIDE, (E,Z)-", "inchikey": "RJDJXOBGMMKPMH-CIIODKQPSA-N", "inchi": "InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-6H,1-2H3/b5-3-,6-4+", "smiles": "C/C=C/S/C=CC"}, {"compound_id": 3238987, "pref_name": "2-BROMOSTYRENE", "inchikey": "SSZOCHFYWWVSAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7Br/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2", "smiles": "Brc1ccccc1C=C"}, {"compound_id": 3231440, "pref_name": "6-BROMO[1,3]OXAZOLO[4,5-B]PYRIDIN-2(3H)-ONE", "inchikey": "VQPBRWIFFBIRRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H3BrN2O2/c7-3-1-4-5(8-2-3)9-6(10)11-4/h1-2H,(H,8,9,10)", "smiles": "Brc1cnc2[nH]c(=O)oc2c1"}, {"compound_id": 3436222, "pref_name": "(Z)-7-((DIMETHYLAMINO)METHYLENE)-3-PHENYL-3,4-DIHYDRO-2H-THIAZOLO[3,2-A][1,3,5]TRIAZIN-6(7H)-ONE", "inchikey": "OGKQJDATSSLRRS-WQLSENKSSA-N", "inchi": "InChI=1S/C14H16N4OS/c1-16(2)8-12-13(19)18-10-17(9-15-14(18)20-12)11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3/b12-8-", "smiles": "CN(C)\\C=C\\1/SC2=NCN(CN2C1=O)c3ccccc3"}, {"compound_id": 3240263, "pref_name": "ROFELODINE", "inchikey": "JFKIAPMUYQUVHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O/c16-13-6-7-14-12-8-11(9-15(12)13)10-4-2-1-3-5-10/h1-5,11H,6-9H2", "smiles": "O=C1CCN=C2CC(CN12)c3ccccc3"}, {"compound_id": 3207700, "pref_name": "2-PENTYL-5 OR 6-KETO-1,4-DIOXANE", "inchikey": "AYJJZBHSZOCJJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-2-3-4-5-8-6-12-9(10)7-11-8/h8H,2-7H2,1H3", "smiles": "CCCCCC1COC(=O)CO1"}, {"compound_id": 2132669, "pref_name": "PF-06651600", "inchikey": "CBRJPFGIXUFMTM-WDEREUQCSA-N", "inchi": "InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1", "smiles": "C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C"}, {"compound_id": 3450301, "pref_name": "3-METHYL-N-(2-(4-METHYLPENTAN-2-YL)THIOPHEN-3-YL)THIOPHENE-2-CARBOXAMIDE", "inchikey": "PGHHZOVFHHRIPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NOS2/c1-10(2)9-12(4)14-13(6-8-19-14)17-16(18)15-11(3)5-7-20-15/h5-8,10,12H,9H2,1-4H3,(H,17,18)", "smiles": "CC(C)CC(C)c1sccc1NC(=O)c2sccc2C"}, {"compound_id": 3430786, "pref_name": "4-(4-AMINO-7-(4-(2-(2-HYDROXYETHYLAMINO)ETHOXY)PHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)PHENOL", "inchikey": "AARSJXWSYLCBSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O3/c23-21-20-19(15-1-5-17(29)6-2-15)13-27(22(20)26-14-25-21)16-3-7-18(8-4-16)30-12-10-24-9-11-28/h1-8,13-14,24,28-29H,9-12H2,(H2,23,25,26)", "smiles": "Nc1ncnc2c1c(cn2c3ccc(OCCNCCO)cc3)c4ccc(O)cc4"}, {"compound_id": 3244680, "pref_name": "1,6-HEXANEDIOL DIACRYLATE", "inchikey": "FIHBHSQYSYVZQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O4/c1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2/h3-4H,1-2,5-10H2", "smiles": "C=CC(=O)OCCCCCCOC(=O)C=C"}, {"compound_id": 3227321, "pref_name": "1,1'-METHYLENEBISCYCLOPROPANE", "inchikey": "LLVRMRMMZQPDAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12/c1-2-6(1)5-7-3-4-7/h6-7H,1-5H2", "smiles": "C(C1CC1)C1CC1"}, {"compound_id": 3258086, "pref_name": "PROPILDAZINE", "inchikey": "KYIAWOXNPBANEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N5O/c1-6(14)5-13(2)8-4-3-7(10-9)11-12-8/h3-4,6,14H,5,9H2,1-2H3,(H,10,11)", "smiles": "[H+].[H+].[Cl-].[Cl-].CC(O)CN(C)c1ccc(NN)nn1"}, {"compound_id": 3207198, "pref_name": "2,5-DICYCLOPENTYLHYDROQUINONE", "inchikey": "QJIKVNFRJLVHPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22O2/c17-15-10-14(12-7-3-4-8-12)16(18)9-13(15)11-5-1-2-6-11/h9-12,17-18H,1-8H2", "smiles": "Oc1cc(C2CCCC2)c(O)cc1C1CCCC1"}, {"compound_id": 3453368, "pref_name": "4-METHYL-N-(2-METHYL-4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "DDVMUXLGTHKHKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N2O4S/c1-10-3-6-13(7-4-10)21(19,20)15-14-8-5-12(16(17)18)9-11(14)2/h3-9,15H,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C)[N+](=O)[O-]"}, {"compound_id": 3248211, "pref_name": "BENZENESULFONIC ACID, 2,5-DICHLORO-4-HYDRAZINO-", "inchikey": "TVSCIUWLNZAPPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6Cl2N2O3S/c7-3-2-6(14(11,12)13)4(8)1-5(3)10-9/h1-2,10H,9H2,(H,11,12,13)", "smiles": "NNc1c(Cl)cc(c(Cl)c1)S(=O)(=O)O"}, {"compound_id": 3242804, "pref_name": "2-FUROIC ACID, 5-NITRO-, ETHYL ESTER", "inchikey": "JMNXLAQKIHVFIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO5/c1-2-12-7(9)5-3-4-6(13-5)8(10)11/h3-4H,2H2,1H3", "smiles": "CCOC(=O)c1ccc(o1)[N+](=O)[O-]"}, {"compound_id": 3213925, "pref_name": "3,5-DIMETHYLCYCLOHEXAN-1-OL", "inchikey": "WIYNOPYNRFPWNB-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O/c1-6-3-7(2)5-8(9)4-6/h6-9H,3-5H2,1-2H3", "smiles": "OC1CC(C)CC(C)C1"}, {"compound_id": 3455580, "pref_name": "2-CHLORO-N-(2-METHOXYETHYL)-N-(1-(4-METHOXYPHENYL)-2-METHYLPROP-1-ENYL)ACETAMIDE", "inchikey": "KOZJXUKCJYSHHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H22ClNO3/c1-12(2)16(13-5-7-14(21-4)8-6-13)18(9-10-20-3)15(19)11-17/h5-8H,9-11H2,1-4H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1ccc(OC)cc1"}, {"compound_id": 3250245, "pref_name": "O-DESETHYLREBOXETINE", "inchikey": "PODXMAMDNUUSTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19NO3/c19-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-18-10-11-20-16/h1-9,16-19H,10-12H2", "smiles": "c1ccc(cc1)C(C1CNCCO1)Oc1ccccc1O"}, {"compound_id": 3249202, "pref_name": "2,3,6,7-TETRAHYDRO-9-(TRIFLUOROMETHYL)-1H,5H,11H-[1]BENZOPYRANO[6,7,8-IJ]QUINOLIZIN-11-ONE", "inchikey": "VSSSHNJONFTXHS-UHFFFAOYSA-N", "inchi": "InChI=1/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2", "smiles": "O=C1OC2=C(C=C3C4=C2CCCN4CCC3)C(=C1)C(F)(F)F"}, {"compound_id": 3194762, "pref_name": "N-ETHYLDIBUTYLAMINE", "inchikey": "BBDGYADAMYMJNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H23N/c1-4-7-9-11(6-3)10-8-5-2/h4-10H2,1-3H3", "smiles": "CCCCN(CC)CCCC"}, {"compound_id": 3441495, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-(2,6-DIFLUOROPHENYL)-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "BBFZAMGQJRMXSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15ClF2N4O3/c1-17(2,3)24-16(25)14(18)11(7-21-24)26-8-12-22-23-15(27-12)13-9(19)5-4-6-10(13)20/h4-7H,8H2,1-3H3", "smiles": "CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3c(F)cccc3F"}, {"compound_id": 3258334, "pref_name": "INDOL ACETYL PHENYLALANINE", "inchikey": "BUGQHORRADGONS-KRWDZBQOSA-N", "inchi": "InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)/t17-/m0/s1", "smiles": "OC(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c[nH]c3ccccc23"}, {"compound_id": 3261749, "pref_name": "LEAD HYDROXYSALICYLATE", "inchikey": "ZHBYCCVSWKWSMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6O4/c8-7(9)5-3-1-2-4-6(5)11-10/h1-4,10H,(H,8,9)", "smiles": "[Pb].OOc1ccccc1C([O-])=O"}, {"compound_id": 3450831, "pref_name": "2-(4-BROMO-2-FLUOROPHENYL)-4,5,6,7-TETRAHYDROBENZO[D]ISOTHIAZOL-3(2H)-ONE", "inchikey": "XEEGJICWUNTRGQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11BrFNOS/c14-8-5-6-11(10(15)7-8)16-13(17)9-3-1-2-4-12(9)18-16/h5-7H,1-4H2", "smiles": "Fc1cc(Br)ccc1N2SC3=C(CCCC3)C2=O"}, {"compound_id": 3237376, "pref_name": "PROPANOIC ACID, 3-MERCAPTO-, OCTADECYL ESTER", "inchikey": "UCUPUEARJPTGKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(22)18-20-24/h24H,2-20H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCS"}, {"compound_id": 3224544, "pref_name": "BENZENESULFONIC ACID, 3,3'-[[[4-(DIETHYLAMINO)PHENYL]METHYLENE]BIS[(3-METHYL-4,1-PHENYLENE)(ETHYLIMINO)METHYLENE]]BIS-", "inchikey": "MDCPAFXBQFENEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C43H51N3O6S2/c1-7-44(8-2)36-19-17-35(18-20-36)43(41-23-21-37(25-31(41)5)45(9-3)29-33-13-11-15-39(27-33)53(47,48)49)42-24-22-38(26-32(42)6)46(10-4)30-34-14-12-16-40(28-34)54(50,51)52/h11-28,43H,7-10,29-30H2,1-6H3,(H,47,48,49)(H,50,51,52)", "smiles": "[Na+].CCN(CC)c1ccc(cc1)[C+](c2ccc(cc2C)N(CC)Cc3cccc(c3)[S](O)(=O)=O)c4ccc(cc4C)N(CC)Cc5cccc(c5)[S]([O-])(=O)=O"}, {"compound_id": 3445506, "pref_name": "4-[3-(4-CHLOROPHENYL)-5-(2,5-DIMETHOXYPHENYL)PYRAZOL-1-YL]BENZENESULFONAMIDE", "inchikey": "FFRBEYUQPOJYOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20ClN3O4S/c1-30-18-9-12-23(31-2)20(13-18)22-14-21(15-3-5-16(24)6-4-15)26-27(22)17-7-10-19(11-8-17)32(25,28)29/h3-14H,1-2H3,(H2,25,28,29)", "smiles": "COc1ccc(OC)c(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)c4ccc(Cl)cc4"}, {"compound_id": 3256469, "pref_name": "HEXANE-1,5-DIOL", "inchikey": "UNVGBIALRHLALK-UHFFFAOYSA-N", "inchi": "InChI=1/C6H14O2/c1-6(8)4-2-3-5-7/h6-8H,2-5H2,1H3", "smiles": "OCCCCC(O)C"}, {"compound_id": 3446191, "pref_name": "2-[5-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOLE-3-CARBONYL]-N-PHENYLHYDRAZINE-CARBOTHIOAMIDE", "inchikey": "FZKZOAWVTUTTEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18ClN5OS/c24-17-13-11-16(12-14-17)21-15-20(28-29(21)19-9-5-2-6-10-19)22(30)26-27-23(31)25-18-7-3-1-4-8-18/h1-15H,(H,26,30)(H2,25,27,31)", "smiles": "Clc1ccc(cc1)c2cc(nn2c3ccccc3)C(=O)NNC(=S)Nc4ccccc4"}, {"compound_id": 3240234, "pref_name": "3-[(2,6-DIDEOXYHEXOPYRANOSYL)OXY]-5,14-DIHYDROXY-19-OXOCARD-20(22)-ENOLIDE (CORCHOROSIDE A)", "inchikey": "QBILRDAMJUPXCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3", "smiles": "O=CC12CCC(OC3OC(C)C(O)C(O)C3)CC2(O)CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O"}, {"compound_id": 3459371, "pref_name": "3-P-ANISYL-4-{6'-(6''-BROMOCOUMARIN-3''-YL)-IMIDAZO-[2,1-B][1,3,4]THIADIAZOL-2'-YL}-SYDNONE", "inchikey": "WNHYYPKDXORTPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12BrN5O5S/c1-31-14-5-3-13(4-6-14)28-18(21(30)33-26-28)19-25-27-10-16(24-22(27)34-19)15-9-11-8-12(23)2-7-17(11)32-20(15)29/h2-10H,1H3", "smiles": "COc1ccc(cc1)n2n[o+]c([O-])c2c3nn4cc(nc4s3)C5=Cc6cc(Br)ccc6OC5=O"}, {"compound_id": 3206812, "pref_name": "5-[(3-METHOXYPROPYL)AMINO]-8-[(2-METHYL-4-NITROPHENYL)AZO]-1-NAPHTHOL", "inchikey": "WLOUFSLGZBXYCS-UHFFFAOYSA-N", "inchi": "InChI=1/C21H22N4O4/c1-14-13-15(25(27)28)7-8-17(14)23-24-19-10-9-18(22-11-4-12-29-2)16-5-3-6-20(26)21(16)19/h3,5-10,13,22,26H,4,11-12H2,1-2H3", "smiles": "O=[N+]([O-])C1=CC=C(N=NC2=CC=C(NCCCOC)C=3C=CC=C(O)C23)C(=C1)C"}, {"compound_id": 3440678, "pref_name": "3-(2-CHLORO-6-FLUOROPHENYL)-5-(5-(4-(2,2-DICHLORO-1,1-DIFLUOROETHOXY)PHENYL)-3-METHYLTHIOPHEN-2-YL)-1-METHYL-1H-1,2,4-TRIAZOLE", "inchikey": "RRWZZRPDBDOOMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H15Cl3F3N3OS/c1-11-10-16(12-6-8-13(9-7-12)32-22(27,28)21(24)25)33-18(11)20-29-19(30-31(20)2)17-14(23)4-3-5-15(17)26/h3-10,21H,1-2H3", "smiles": "Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(OC(F)(F)C(Cl)Cl)cc4"}, {"compound_id": 3430953, "pref_name": "(1S,3R)-N-(3,5-BIS(TRIFLUOROMETHYL)BENZYL)-1-ISOPROPYL-3-(3-PROPYLTETRAHYDRO-2H-PYRAN-4-YLAMINO)CYCLOPENTANECARBOXAMIDE", "inchikey": "GAWLGGFBSVEUMN-FRYXHQTHSA-N", "inchi": "InChI=1S/C26H36F6N2O2/c1-4-5-18-15-36-9-7-22(18)34-21-6-8-24(13-21,16(2)3)23(35)33-14-17-10-19(25(27,28)29)12-20(11-17)26(30,31)32/h10-12,16,18,21-22,34H,4-9,13-15H2,1-3H3,(H,33,35)/t18?,21-,22?,24+/m1/s1", "smiles": "CCCC1COCCC1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3214978, "pref_name": "5-ETHYLIDENEFURAN-2(5H)-ONE", "inchikey": "UBTPQJCPHOHKMF-UHFFFAOYSA-N", "inchi": "InChI=1/C6H6O2/c1-2-5-3-4-6(7)8-5/h2-4H,1H3", "smiles": "O=C1OC(C=C1)=CC"}, {"compound_id": 3203378, "pref_name": "1,6-HEPTADIYNE", "inchikey": "RSPZSDWVQWRAEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2", "smiles": "C#CCCCC#C"}, {"compound_id": 3254226, "pref_name": "7-METHYLENEPENTADECANE", "inchikey": "ALLHOOZJEFGTPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32/c1-4-6-8-10-11-13-15-16(3)14-12-9-7-5-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCC(=C)CCCCCC"}, {"compound_id": 3235788, "pref_name": "5,6,7,8,9,10,11,12,13,14-DECAHYDROCYCLODODECA[D]PYRIMIDINE", "inchikey": "CXLMQNDFKHWBOQ-UHFFFAOYSA-N", "inchi": "InChI=1/C14H22N2/c1-2-4-6-8-10-14-13(9-7-5-3-1)11-15-12-16-14/h11-12H,1-10H2", "smiles": "N=1C=NC2=C(C1)CCCCCCCCCC2"}, {"compound_id": 3457418, "pref_name": "1-(5-(2,5-DIMETHOXYSTYRYL)-2-PHENYL-1,3,4-OXADIAZOL-3(2H)-YL)ETHANONE", "inchikey": "BBAPMLMMVLABSY-FMIVXFBMSA-N", "inchi": "InChI=1S/C20H20N2O4/c1-14(23)22-20(15-7-5-4-6-8-15)26-19(21-22)12-9-16-13-17(24-2)10-11-18(16)25-3/h4-13,20H,1-3H3/b12-9+", "smiles": "COc1ccc(OC)c(\\C=C\\C2=NN(C(O2)c3ccccc3)C(=O)C)c1"}, {"compound_id": 3215554, "pref_name": "7-METHYLISOQUINOLINE", "inchikey": "GYVUMHXXXAATFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N/c1-8-2-3-9-4-5-11-7-10(9)6-8/h2-7H,1H3", "smiles": "Cc1cc2c(ccnc2)cc1"}, {"compound_id": 3196695, "pref_name": "6,7-DIMETHOXYQUINAZOLINE-2,4(1H,3H)-DIONE", "inchikey": "KWNQIIMVPSMYEM-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10N2O4/c1-15-7-3-5-6(4-8(7)16-2)11-10(14)12-9(5)13/h3-4H,1-2H3,(H2,11,12,13,14)", "smiles": "O=C1NC(=O)C2=CC(OC)=C(OC)C=C2N1"}, {"compound_id": 3199855, "pref_name": "PHENYLGUANIDINE", "inchikey": "QRJZGVVKGFIGLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)", "smiles": "[Cl-].NC(=Nc1ccccc1)[NH3+]"}, {"compound_id": 3245124, "pref_name": "2-CHLORO-N-ETHYLACETAMIDE", "inchikey": "JUBORNFANZZVJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8ClNO/c1-2-6-4(7)3-5/h2-3H2,1H3,(H,6,7)", "smiles": "CCNC(=O)CCl"}, {"compound_id": 3224772, "pref_name": "HEXA(METHOXYMETHYL)MELAMINE", "inchikey": "BNCADMBVWNPPIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3", "smiles": "O(CN(c1nc(nc(n1)N(COC)COC)N(COC)COC)COC)C"}, {"compound_id": 3258309, "pref_name": "BENZENESULFONAMIDE, 2-AMINO-N-ETHYL-N-PHENYL-", "inchikey": "OXZNTECZWGFYMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O2S/c1-2-16(12-8-4-3-5-9-12)19(17,18)14-11-7-6-10-13(14)15/h3-11H,2,15H2,1H3", "smiles": "CCN(c1ccccc1)S(=O)(=O)c1c(N)cccc1"}, {"compound_id": 2323646, "pref_name": "PROCARBAZINE HYDROCHLORIDE", "inchikey": "DERJYEZSLHIUKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19N3O.ClH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H", "smiles": "CNNCc1ccc(C(=O)NC(C)C)cc1.Cl"}, {"compound_id": 3199597, "pref_name": "N-(3-(ISONONYLOXY)PROPYL)PROPANE-1,3-DIAMINE", "inchikey": "GETABASNQHSIBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H34N2O/c1-15(2)9-5-3-4-6-13-18-14-8-12-17-11-7-10-16/h15,17H,3-14,16H2,1-2H3", "smiles": "CC(C)CCCCCCOCCCNCCCN"}, {"compound_id": 3251271, "pref_name": "2-ISOPROPYLANILINE", "inchikey": "YKOLZVXSPGIIBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3", "smiles": "CC(C)c1c(N)cccc1"}, {"compound_id": 3433674, "pref_name": "N-(16-OXOAZACYCLOHEXADECAN-5-YL)BENZENESULFONAMIDE", "inchikey": "XVDPQQOAINIPHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34N2O3S/c24-21-17-11-6-4-2-1-3-5-8-13-19(14-12-18-22-21)23-27(25,26)20-15-9-7-10-16-20/h7,9-10,15-16,19,23H,1-6,8,11-14,17-18H2,(H,22,24)", "smiles": "O=C1CCCCCCCCCCC(CCCN1)NS(=O)(=O)c2ccccc2"}, {"compound_id": 3209279, "pref_name": "TETRADECANOIC ACID, 12-METHYL-, METHYL ESTER", "inchikey": "BJIUDNXPLSJWKE-UHFFFAOYSA-N", "smiles": "CCC(C)CCCCCCCCCCC(OC)=O"}, {"compound_id": 2128409, "pref_name": "TELINAVIR", "inchikey": "ZILOOGIOHVCEKS-HZFUHODCSA-N", "inchi": "InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)/t26-,27-,28+/m0/s1", "smiles": "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C"}, {"compound_id": 3460393, "pref_name": "2,4,7-TRIOXO-1,2,3,4,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDINE-5-CARBOHYDRAZIDE", "inchikey": "LIQOHWBSICRLDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N5O4/c9-13-6(15)2-1-3(14)10-5-4(2)7(16)12-8(17)11-5/h1H,9H2,(H,13,15)(H3,10,11,12,14,16,17)", "smiles": "NNC(=O)C1=CC(=O)NC2=C1C(=O)NC(=O)N2"}, {"compound_id": 3460643, "pref_name": "N-(2-((4-METHOXYPHENYL)AMINO)-2-OXOETHYL)BENZAMIDE", "inchikey": "JRVYNXIWQZDHCR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O3/c1-21-14-9-7-13(8-10-14)18-15(19)11-17-16(20)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,17,20)(H,18,19)", "smiles": "COc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1"}, {"compound_id": 3253922, "pref_name": "BENZOIC ACID, 4-[(OCTADECYLAMINO)CARBONYL]-, METHYL ESTER", "inchikey": "FGGAQLDNXCMZJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28-26(29)24-19-21-25(22-20-24)27(30)31-2/h19-22H,3-18,23H2,1-2H3,(H,28,29)", "smiles": "CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(cc1)C(=O)OC"}, {"compound_id": 3244162, "pref_name": "1-NAPHTHALENESULFONIC ACID, 5-(DIMETHYLAMINO)-", "inchikey": "BBEQQKBWUHCIOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)", "smiles": "CN(C)c1cccc2c1cccc2S(=O)(=O)[O-]"}, {"compound_id": 3199845, "pref_name": "4-METHYL-1-PENTENE", "inchikey": "WSSSPWUEQFSQQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3", "smiles": "CC(C)CC=C"}, {"compound_id": 3214529, "pref_name": "HEXANOIC ACID, 3,5,5-TRIMETHYL-, IRON SALT", "inchikey": "WJDJKZDFTSAIPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O2.Fe/c1-7(5-8(10)11)6-9(2,3)4;/h7H,5-6H2,1-4H3,(H,10,11);", "smiles": "[Fe].CC(CC(O)=O)CC(C)(C)C"}, {"compound_id": 3211051, "pref_name": "2,2,3-TRIMETHYL-\u00df-PROPYLCYCLOPENT-3-ENE-1-BUTANOL", "inchikey": "GRZGHPUCFCQWND-UHFFFAOYSA-N", "inchi": "InChI=1/C15H28O/c1-5-6-13(11-16)8-10-14-9-7-12(2)15(14,3)4/h7,13-14,16H,5-6,8-11H2,1-4H3", "smiles": "OCC(CCC)CCC1CC=C(C)C1(C)C"}, {"compound_id": 3192899, "pref_name": "4-BUTYLOXYANILINE", "inchikey": "UBRIHZOFEJHMIT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8,11H2,1H3", "smiles": "CCCCOc1ccc(N)cc1"}, {"compound_id": 3448527, "pref_name": "3,4-DIMETHYLFURAN-2,5-DIONE", "inchikey": "MFGALGYVFGDXIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3", "smiles": "CC1=C(C)C(=O)OC1=O"}, {"compound_id": 3216810, "pref_name": "METHYL 3-CHLORO-3-OXOPROPIONATE", "inchikey": "UTBCRHAMJFMIIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClO3/c1-8-4(7)2-3(5)6/h2H2,1H3", "smiles": "COC(=O)CC(=O)Cl"}, {"compound_id": 3194043, "pref_name": "1-TETRADECANOL, DIHYDROGEN PHOSPHATE", "inchikey": "KRIXEEBVZRZHOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H31O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H2,15,16,17)", "smiles": "CCCCCCCCCCCCCCOP(=O)(O)O"}, {"compound_id": 2324513, "pref_name": "PELCITOCLAX", "inchikey": "QIOCQCYXBYUYLH-YACUFSJGSA-N", "inchi": "InChI=1S/C57H66ClF4N6O11PS4/c1-38(2)68-39(3)55(82(4,73)74)53(54(68)40-11-13-43(58)14-12-40)42-33-44(59)35-48(34-42)67-29-27-66(28-30-67)47-17-15-45(16-18-47)64-84(77,78)50-19-20-51(52(36-50)83(75,76)57(60,61)62)63-46(37-81-49-9-6-5-7-10-49)23-26-65-24-21-41(22-25-65)56(69)79-31-8-32-80(70,71)72/h5-7,9-20,33-36,38,41,46,63-64H,8,21-32,37H2,1-4H3,(H2,70,71,72)/t46-/m1/s1", "smiles": "Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(C(=O)OCCCP(=O)(O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C"}, {"compound_id": 2320315, "pref_name": "BEPHENIUM HYDROXYNAPHTHOATE", "inchikey": "PMPQCPQAHTXCDK-UHFFFAOYSA-M", "inchi": "InChI=1S/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-12H,13-15H2,1-2H3;1-6,12H,(H,13,14)/q+1;/p-1", "smiles": "C[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C([O-])c1cc2ccccc2cc1O"}, {"compound_id": 3230893, "pref_name": "2-VINYL(1-BROMOPERFLUOROETHANE)", "inchikey": "GVCWGFZDSIWLMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3BrF4/c1-2-3(6,7)4(5,8)9/h2H,1H2", "smiles": "FC(F)(Br)C(F)(F)C=C"}, {"compound_id": 3441045, "pref_name": "SEC-BUTYL CINNAMATE", "inchikey": "KAUQDJKVXUKALZ-MDZDMXLPSA-N", "inchi": "InChI=1S/C13H16O2/c1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/b10-9+", "smiles": "CCC(C)OC(=O)\\C=C\\c1ccccc1"}, {"compound_id": 3442494, "pref_name": "(3R)-ETHYL 3-(2-HYDROXYPHENYLAMINO)-3-((5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE", "inchikey": "ZAAUAFDRQWJKOI-SOGIYBJLSA-N", "inchi": "InChI=1S/C19H27NO7/c1-5-24-14(22)10-12(20-11-8-6-7-9-13(11)21)15-16(23-4)17-18(25-15)27-19(2,3)26-17/h6-9,12,15-18,20-21H,5,10H2,1-4H3/t12-,15-,16+,17-,18-/m1/s1", "smiles": "CCOC(=O)C[C@@H](Nc1ccccc1O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC"}, {"compound_id": 3456252, "pref_name": "2-METHYLCHROMONE-3-CARBOXAMIDE", "inchikey": "HASCCXQOSWEROF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H9NO3/c1-6-9(11(12)14)10(13)7-4-2-3-5-8(7)15-6/h2-5H,1H3,(H2,12,14)", "smiles": "CC1=C(C(=O)N)C(=O)c2ccccc2O1"}, {"compound_id": 3229017, "pref_name": "IBOPAMINE", "inchikey": "WDKXLLJDNUBYCY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3", "smiles": "CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1"}, {"compound_id": 3225196, "pref_name": "ETHYL PYRROLIDINE-1-CARBOXYLATE", "inchikey": "WGTHNNRORWFTFA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H13NO2/c1-2-10-7(9)8-5-3-4-6-8/h2-6H2,1H3", "smiles": "O=C(OCC)N1CCCC1"}, {"compound_id": 3442530, "pref_name": "3-ISOPROPYL-1-METHYL-1-[3-PHENYL-3-(4-TRIFLUOROMETHYL-PHENOXY)-PROPYL]-THIOUREA", "inchikey": "SPCTVJCZAIVWJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25F3N2OS/c1-15(2)25-20(28)26(3)14-13-19(16-7-5-4-6-8-16)27-18-11-9-17(10-12-18)21(22,23)24/h4-12,15,19H,13-14H2,1-3H3,(H,25,28)", "smiles": "CC(C)NC(=S)N(C)CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2"}, {"compound_id": 3218123, "pref_name": "2-AMINO-2,3-DIMETHYLBUTANENITRILE", "inchikey": "CAOHBROWLMCZRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N2/c1-5(2)6(3,8)4-7/h5H,8H2,1-3H3", "smiles": "CC(C)C(C)(N)C#N"}, {"compound_id": 3213937, "pref_name": "1,8-DICHLORODIBENZOFURAN", "inchikey": "UAFNQQBPUWFPGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H6Cl2O/c13-7-4-5-10-8(6-7)12-9(14)2-1-3-11(12)15-10/h1-6H", "smiles": "ClC1=CC=C2OC3=CC=CC(Cl)=C3C2=C1"}, {"compound_id": 3250662, "pref_name": "2-NAPHTHALENOL, 1-[(3-CHLOROPHENYL)AZO]-", "inchikey": "VOHUMYRTYPGHSH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H11ClN2O/c17-12-5-3-6-13(10-12)18-19-16-14-7-2-1-4-11(14)8-9-15(16)20/h1-10,20H", "smiles": "ClC1=CC=CC(N=NC2=C(O)C=CC=3C=CC=CC32)=C1"}, {"compound_id": 3246099, "pref_name": "C14-LAS M=12,N=1", "inchikey": "JWRVRWIPVKBTBL-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H34O3S/c1-3-5-6-7-8-9-10-11-12-13-18(4-2)19-14-16-20(17-15-19)24(21,22)23/h14-18H,3-13H2,1-2H3,(H,21,22,23)", "smiles": "CCCCCCCCCCCC(CC)c1ccc(cc1)S(=O)(=O)O"}, {"compound_id": 3243327, "pref_name": "A-ETHYLCYCLOHEXANE-1-METHANOL", "inchikey": "JVTXOMXEPFDMHB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18O/c1-2-9(10)8-6-4-3-5-7-8/h8-10H,2-7H2,1H3", "smiles": "OC(CC)C1CCCCC1"}, {"compound_id": 3458761, "pref_name": "3-METHYL-9-METHOXY-5-(4-CHLOROPHENYL)-2-(3,4-DIMETHOXYPHENYL)-PYRIMIDO[4,5-C]QUINOLIN-1(2H)-ONE", "inchikey": "QEQMARBXCGDFFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H22ClN3O4/c1-15-29-26-24(27(32)31(15)18-9-12-22(34-3)23(13-18)35-4)20-14-19(33-2)10-11-21(20)30-25(26)16-5-7-17(28)8-6-16/h5-14H,1-4H3", "smiles": "COc1ccc2nc(c3ccc(Cl)cc3)c4N=C(C)N(C(=O)c4c2c1)c5ccc(OC)c(OC)c5"}, {"compound_id": 3196994, "pref_name": "BIS(2-ETHYLHEXYL) HYDROGEN PHOSPHATE, COMPOUND WITH TERT-DODECYLAMINE (1:1)", "inchikey": "HBZGWNIYRGIOLH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H35O4P.C12H27N/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-12(2,3)10-8-6-4-5-7-9-11-13/h15-16H,5-14H2,1-4H3,(H,17,18);4-11,13H2,1-3H3", "smiles": "CC(C)(C)CCCCCCCCN.CCCCC(CC)COP(O)(=O)OCC(CC)CCCC"}, {"compound_id": 3258405, "pref_name": "S-SULPHOCYSTEINE", "inchikey": "NOKPBJYHPHHWAN-REOHCLBHSA-N", "inchi": "InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1", "smiles": "O=S(=O)(O)SCC(C(=O)O)N"}, {"compound_id": 3224311, "pref_name": "DISODIUM 4-[[2,4-DIHYDROXY-5-[(2-HYDROXY-3,5-DINITROPHENYL)AZO]-3-[(4-NITROPHENYL)AZO]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE", "inchikey": "SKCQDFLBBMGDPT-UHFFFAOYSA-L", "inchi": "InChI=1/C28H17N9O16S2.2Na/c38-23-10-17(55(51,52)53)6-12-5-16(54(48,49)50)9-18(24(12)23)30-32-20-11-21(33-31-19-7-15(36(44)45)8-22(26(19)39)37(46)47)28(41)25(27(20)40)34-29-13-1-3-14(4-2-13)35(42)43;;/h1-11,38-41H,(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C(N=NC=3C=C(C=C(C3O)[N+](=O)[O-])[N+](=O)[O-])C=C(N=NC=4C=C(C=C5C=C(C=C(O)C45)S(=O)(=O)[O-])S(=O)(=O)[O-])C2O)C=C1"}, {"compound_id": 3203224, "pref_name": "ACETOBUTOLOL", "inchikey": "GOEMGAFJFRBGGG-HNNXBMFYSA-N", "inchi": "InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/t15-/m0/s1", "smiles": "CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(C(C)=O)c1"}, {"compound_id": 3205776, "pref_name": "N-[5-[BIS(3-PHENYLPROPYL)AMINO]-2-[(2-CYANO-4,6-DINITROPHENYL)AZO]PHENYL]ACETAMIDE", "inchikey": "QHKDDUCPCAGZJB-UHFFFAOYSA-N", "inchi": "InChI=1/C33H31N7O5/c1-24(41)35-31-21-28(16-17-30(31)36-37-33-27(23-34)20-29(39(42)43)22-32(33)40(44)45)38(18-8-14-25-10-4-2-5-11-25)19-9-15-26-12-6-3-7-13-26/h2-7,10-13,16-17,20-22H,8-9,14-15,18-19H2,1H3,(H,35,41)", "smiles": "N#CC=1C=C(C=C(C1N=NC2=CC=C(C=C2NC(=O)C)N(CCCC=3C=CC=CC3)CCCC=4C=CC=CC4)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3434539, "pref_name": "(E/Z)-2-(BUTYLCARBAMOYL)-N'-(4-(TRIFLUOROMETHYL)BENZYLIDENE)-5-CHLOROBENZOHYDRAZIDE", "inchikey": "BVGOGMYYRIODOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClF3N3O2/c1-2-3-10-25-18(28)16-9-8-15(21)11-17(16)19(29)27-26-12-13-4-6-14(7-5-13)20(22,23)24/h4-9,11-12H,2-3,10H2,1H3,(H,25,28)(H,27,29)", "smiles": "CCCCNC(=O)c1ccc(Cl)cc1C(=O)N\\N=C\\c2ccc(cc2)C(F)(F)F"}, {"compound_id": 3237728, "pref_name": "ISOPENTYL NICOTINATE", "inchikey": "AEXUAOSTRZAKRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15NO2/c1-9(2)5-7-14-11(13)10-4-3-6-12-8-10/h3-4,6,8-9H,5,7H2,1-2H3", "smiles": "CC(C)CCOC(=O)c1cccnc1"}, {"compound_id": 3250964, "pref_name": "METHYL 4-CYANO-2-NITROBENZOATE", "inchikey": "VNJLHPJTOHUNQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2O4/c1-15-9(12)7-3-2-6(5-10)4-8(7)11(13)14/h2-4H,1H3", "smiles": "COC(=O)c1ccc(cc1[N+]([O-])=O)C#N"}, {"compound_id": 3198481, "pref_name": "SANICULOSIDE N", "inchikey": "VARHIPCGZLKSDN-KZNSZKGMSA-N", "smiles": "CCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4([C@H]([C@H]([C@@]6([C@@H]5CC([C@H]([C@@H]6O)OC(=O)/C(=C/C)/C)(C)C)CO)O)O)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O"}, {"compound_id": 3197429, "pref_name": "(9BETA,15S)-9,11,15-TRIHYDROXYTHROMBOX-13-EN-1-OIC ACID", "inchikey": "JSDWWNLTJCCSAV-VZBVYBAISA-N", "inchi": "InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1", "smiles": "CCCCCC(C=CC1C(C(CC(O1)O)O)CCCCCCC(=O)O)O"}, {"compound_id": 3224858, "pref_name": "METHYL 4-CHLORO-2-(HYDROXYIMINO)-3-OXOBUTYRATE", "inchikey": "KLGXQPPSXDXRGK-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6ClNO4/c1-11-5(9)4(7-10)3(8)2-6/h10H,2H2,1H3", "smiles": "O=C(OC)C(=NO)C(=O)CCl"}, {"compound_id": 3249191, "pref_name": "TRICHLORO(PROPYL)SILANE", "inchikey": "DOEHJNBEOVLHGL-UHFFFAOYSA-N", "inchi": "InChI=1/C3H7Cl3Si/c1-2-3-7(4,5)6/h2-3H2,1H3", "smiles": "Cl[Si](Cl)(Cl)CCC"}, {"compound_id": 3447943, "pref_name": "N-[4-(4-TRIFLUOROMETHYLPHENOXY)BENZYL]-2,6-DIMETHYL-2,4,5,6-TETRAHYDROCYCLOPENTAPYRAZOLE-3-CARBOXAMIDE ", "inchikey": "BUBKTTVIBMYEII-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22F3N3O2/c1-14-3-12-19-20(14)28-29(2)21(19)22(30)27-13-15-4-8-17(9-5-15)31-18-10-6-16(7-11-18)23(24,25)26/h4-11,14H,3,12-13H2,1-2H3,(H,27,30)", "smiles": "CC1CCc2c1nn(C)c2C(=O)NCc3ccc(Oc4ccc(cc4)C(F)(F)F)cc3"}, {"compound_id": 3237587, "pref_name": "M-NONYLPHENOL", "inchikey": "QWGLNWHWBCINBS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H24O/c1-2-3-4-5-6-7-8-10-14-11-9-12-15(16)13-14/h9,11-13,16H,2-8,10H2,1H3", "smiles": "OC1=CC=CC(=C1)CCCCCCCCC"}, {"compound_id": 2125912, "pref_name": "BALSALAZIDE", "inchikey": "IPOKCKJONYRRHP-FMQUCBEESA-N", "inchi": "InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+", "smiles": "O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1"}, {"compound_id": 3445805, "pref_name": "2-{3-[2,4-DICHLORO-BENZYLAMINO-METHYL)-PHENYL]-4H-BENZOPYRANE-4-ONE", "inchikey": "BRJWYLWSEMAUJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17Cl2NO2/c24-18-9-8-17(20(25)11-18)14-26-13-15-4-3-5-16(10-15)23-12-21(27)19-6-1-2-7-22(19)28-23/h1-12,26H,13-14H2", "smiles": "Clc1ccc(CNCc2cccc(c2)C3=CC(=O)c4ccccc4O3)c(Cl)c1"}, {"compound_id": 3439893, "pref_name": "1-{4-[3-(5-METHYLTHIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENYL}PIPERIDINE", "inchikey": "YNZUUGVVDZBRGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3S/c1-14-5-10-19(23-14)18-13-17(20-21-18)15-6-8-16(9-7-15)22-11-3-2-4-12-22/h5-10,17,20H,2-4,11-13H2,1H3", "smiles": "Cc1ccc(s1)C2=NNC(C2)c3ccc(cc3)N4CCCCC4"}, {"compound_id": 3430665, "pref_name": "4,6-BIS(3,4,5-TRIMETHOXYPHENYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE", "inchikey": "LGGZBFJYIWUWIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O6S/c1-25-16-7-12(8-17(26-2)20(16)29-5)14-11-15(24-22(31)23-14)13-9-18(27-3)21(30-6)19(10-13)28-4/h7-11,14H,1-6H3,(H2,23,24,31)", "smiles": "COc1cc(cc(OC)c1OC)C2NC(=S)NC(=C2)c3cc(OC)c(OC)c(OC)c3"}, {"compound_id": 3256913, "pref_name": "N-(2-ETHYLHEXYL)ISONONAN-1-AMIDE", "inchikey": "CYJLFSMDQYFKRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H35NO/c1-5-7-12-16(6-2)14-18-17(19)13-10-8-9-11-15(3)4/h15-16H,5-14H2,1-4H3,(H,18,19)", "smiles": "CCCCC(CC)CNC(=O)CCCCCC(C)C"}, {"compound_id": 3433062, "pref_name": "N-(4-(1-OXA-2-AZASPIRO[4.4]NON-2-EN-3-YL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "XNIKXLIBAYCCJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F2N3O3/c22-15-4-3-5-16(23)18(15)19(27)25-20(28)24-14-8-6-13(7-9-14)17-12-21(29-26-17)10-1-2-11-21/h3-9H,1-2,10-12H2,(H2,24,25,27,28)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)C3=NOC4(CCCC4)C3"}, {"compound_id": 3206150, "pref_name": "(3-AMINOPROPYL)(METHOXY)DIMETHYLSILANE", "inchikey": "MCLXOMWIZZCOCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H17NOSi/c1-8-9(2,3)6-4-5-7/h4-7H2,1-3H3", "smiles": "CO[Si](C)(C)CCCN"}, {"compound_id": 3225944, "pref_name": "3\u00df-HYDROXYANDROST-5-EN-17-ONE HEPTANOATE", "inchikey": "HHENOUDBWKNPAB-BNCSLUSBSA-N", "inchi": "InChI=1/C26H40O3/c1-4-5-6-7-8-24(28)29-19-13-15-25(2)18(17-19)9-10-20-21-11-12-23(27)26(21,3)16-14-22(20)25/h9,19-22H,4-8,10-17H2,1-3H3", "smiles": "O=C(OC1CC2=CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1)CCCCCC"}, {"compound_id": 2127662, "pref_name": "OXITROPIUM", "inchikey": "NVOYVOBDTVTBDX-AGUVMIOSSA-N", "inchi": "InChI=1S/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1/t13?,14-,15-,16+,17-,18+,20?/m1/s1", "smiles": "CC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12"}, {"compound_id": 3237553, "pref_name": "GUAIAPATE", "inchikey": "PPVFOZYARYOARE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO4/c1-20-17-7-3-4-8-18(17)23-16-15-22-14-13-21-12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-16H2,1H3", "smiles": "COc1c(OCCOCCOCCN2CCCCC2)cccc1"}, {"compound_id": 3243901, "pref_name": "2-TERT-BUTYL-4-METHOXYPHENOL", "inchikey": "MRBKEAMVRSLQPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3", "smiles": "COc1ccc(O)c(c1)C(C)(C)C"}, {"compound_id": 3238901, "pref_name": "ISOTHIOCYANIC ACID, P-DIMETHYLAMINOPHENYL ESTER", "inchikey": "HRDJPEMAGYHSJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3", "smiles": "CN(C)c1ccc(cc1)N=C=S"}, {"compound_id": 3220369, "pref_name": "1,1-DIHYDROPERFLUOROHEPTYL ACRYLATE", "inchikey": "XJAVADKMAMZXPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5F13O2/c1-2-4(24)25-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H,1,3H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C"}, {"compound_id": 3212822, "pref_name": "DIANILINE", "inchikey": "QGMGHALXLXKCBD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,14-15H2,(H,16,17)", "smiles": "c1ccc(c(c1)N)NC(=O)c2ccc(cc2)N"}, {"compound_id": 3201280, "pref_name": "2-BROMOTETRADECANOIC ACID", "inchikey": "GBBKJNDQLLKTCX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H27BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13H,2-12H2,1H3,(H,16,17)", "smiles": "O=C(O)C(Br)CCCCCCCCCCCC"}, {"compound_id": 3236501, "pref_name": "BENZOYL CHLORIDE, 3,5-DIMETHYL-", "inchikey": "ZJIOBDJEKDUUCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3", "smiles": "Cc1cc(C)cc(c1)C(Cl)=O"}, {"compound_id": 3261575, "pref_name": "2-AMINO-4,6-DINITROTOLUENE", "inchikey": "IEEJAAUSLQCGJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3", "smiles": "Cc1c(N)cc(cc1[N+]([O-])=O)[N+]([O-])=O"}, {"compound_id": 3457346, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-3,4-DIMETHYL BENZENESULFONAMIDE", "inchikey": "TXAOMNXZMFDYSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28FN3O5S/c1-16-3-8-21(15-17(16)2)34(31,32)27-19-9-11-24(12-10-19)22(29)28(23(30)26-24)13-14-33-20-6-4-18(25)5-7-20/h3-8,15,19,27H,9-14H2,1-2H3,(H,26,30)", "smiles": "Cc1ccc(cc1C)S(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc4ccc(F)cc4)C3=O"}, {"compound_id": 3431049, "pref_name": "6-METHYL-1-(3,5-DIMETHYLBENZYL)-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-ONE ", "inchikey": "ZOYYYOIFYSBMQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18N2O/c1-11-4-5-15-16(9-11)19(17(20)18-15)10-14-7-12(2)6-13(3)8-14/h4-9H,10H2,1-3H3,(H,18,20)", "smiles": "Cc1ccc2NC(=O)N(Cc3cc(C)cc(C)c3)c2c1"}, {"compound_id": 3430207, "pref_name": "2-(2-(4-BROMOPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-P-TOLYLACETAMIDE", "inchikey": "WPMIAJFSOYINPM-ZBJSNUHESA-N", "inchi": "InChI=1S/C19H18BrN3OS/c1-13-3-7-15(8-4-13)21-18(24)11-17-12-25-19(23(17)2)22-16-9-5-14(20)6-10-16/h3-10,12H,11H2,1-2H3,(H,21,24)/b22-19+", "smiles": "CN1C(=CS/C/1=N/c2ccc(Br)cc2)CC(=O)Nc3ccc(C)cc3"}, {"compound_id": 3454109, "pref_name": "N,N-DIETHYL-N'-TOSYLHEXANIMIDAMIDE", "inchikey": "XUXFHJZLJIBRBF-ZCXUNETKSA-N", "inchi": "InChI=1S/C17H28N2O2S/c1-5-8-9-10-17(19(6-2)7-3)18-22(20,21)16-13-11-15(4)12-14-16/h11-14H,5-10H2,1-4H3/b18-17-", "smiles": "CCCCC\\C(=N\\S(=O)(=O)c1ccc(C)cc1)\\N(CC)CC"}, {"compound_id": 3428575, "pref_name": "TETRADECANE", "inchikey": "BGHCVCJVXZWKCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3", "smiles": "CCCCCCCCCCCCCC"}, {"compound_id": 2123123, "pref_name": "AZITHROMYCIN", "inchikey": "MQTOSJVFKKJCRP-BICOPXKESA-N", "inchi": "InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O"}, {"compound_id": 3445789, "pref_name": "(3-(3-CHLOROPHENYL)-4-METHYL-2-THIOXO-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(P-TOLYL)METHANONE", "inchikey": "BKXBPYQNFQSYJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClN2OS/c1-12-6-8-14(9-7-12)17(22)20-11-13(2)21(18(20)23)16-5-3-4-15(19)10-16/h3-11H,1-2H3", "smiles": "CC1=CN(C(=O)c2ccc(C)cc2)C(=S)N1c3cccc(Cl)c3"}, {"compound_id": 3249141, "pref_name": "5-(4-CHLOROPHENYL)SILATRANE", "inchikey": "IKFVTMCLFHXPQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16ClNO3Si/c13-11-1-3-12(4-2-11)18-15-8-5-14(6-9-16-18)7-10-17-18/h1-4H,5-10H2", "smiles": "Clc1ccc(cc1)[Si]23OCCN(CCO2)CCO3"}, {"compound_id": 3445473, "pref_name": "NBETA-METHYL USAMBARENSINE", "inchikey": "FTGKFTYGVYDYQS-UGYKYHSDSA-N", "inchi": "InChI=1S/C30H30N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-27(22)33(2)30(24)28(34)17-20(19)16-26-29-23(12-14-31-26)21-8-4-6-10-25(21)32-29/h3-12,14,20,28,32H,13,15-18H2,1-2H3/b19-3-/t20-,28-/m0/s1", "smiles": "C\\C=C/1\\CN2CCc3c([C@@H]2C[C@@H]1Cc4nccc5c6ccccc6[nH]c45)n(C)c7ccccc37"}, {"compound_id": 3427343, "pref_name": "[9-(3-AMINO-BENZYL)-8-CHLORO-9H-PURIN-6-YL]-DIMETHYL-AMINE ", "inchikey": "ZTAKIDYMJGVYCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClN6/c1-20(2)12-11-13(18-8-17-12)21(14(15)19-11)7-9-4-3-5-10(16)6-9/h3-6,8H,7,16H2,1-2H3", "smiles": "CN(C)c1ncnc2c1nc(Cl)n2Cc3cccc(N)c3"}, {"compound_id": 3451172, "pref_name": "2-(2-(4-NITROBENZYLIDENE)HYDRAZINYL)-N-(4-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)PHENYL)ACETAMIDE", "inchikey": "LOOXHKVNPUGZBU-AFUMVMLFSA-N", "inchi": "InChI=1S/C24H20N6O4/c1-16-27-22-5-3-2-4-21(22)24(32)29(16)19-12-8-18(9-13-19)28-23(31)15-26-25-14-17-6-10-20(11-7-17)30(33)34/h2-14,26H,15H2,1H3,(H,28,31)/b25-14+", "smiles": "CC1=Nc2ccccc2C(=O)N1c3ccc(NC(=O)CN\\N=C\\c4ccc(cc4)[N+](=O)[O-])cc3"}, {"compound_id": 3238109, "pref_name": "N-(3-((2-AMINOETHYL)AMINO)PROPYL)STEARAMIDE", "inchikey": "VPKNNEKZKMZRIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(27)26-21-17-20-25-22-19-24/h25H,2-22,24H2,1H3,(H,26,27)", "smiles": "CCCCCCCCCCCCCCCCCC(=O)NCCCNCCN"}, {"compound_id": 3449675, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-[2-(2-PHENYLAMINO-6-TRIFLUORO-METHYLPYRIMIDIN-4-YLOXYMETHYL)PHENYL]ACETAMIDE", "inchikey": "ZADGKZPGNBIGPH-NDZAJKAJSA-N", "inchi": "InChI=1S/C22H20F3N5O3/c1-26-20(31)19(30-32-2)16-11-7-6-8-14(16)13-33-18-12-17(22(23,24)25)28-21(29-18)27-15-9-4-3-5-10-15/h3-12H,13H2,1-2H3,(H,26,31)(H,27,28,29)/b30-19+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(nc(Nc3ccccc3)n2)C(F)(F)F"}, {"compound_id": 3217441, "pref_name": "4-HYDROXYMINAPRINE", "inchikey": "ADRHYFBXMFKHDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N4O2/c1-13-12-16(14-2-4-15(22)5-3-14)19-20-17(13)18-6-7-21-8-10-23-11-9-21/h2-5,12,22H,6-11H2,1H3,(H,18,20)", "smiles": "Cc1cc(c2ccc(cc2)O)n[nH]c1=NCCN1CCOCC1"}, {"compound_id": 3224775, "pref_name": "ETHYL HEPT-(2E)-ENOATE", "inchikey": "CYLQPOIZDBIXFP-BQYQJAHWSA-N", "inchi": "InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3/b8-7+", "smiles": "CCCC/C=C/C(=O)OCC"}, {"compound_id": 3240249, "pref_name": "CLOXYPENDYL", "inchikey": "VBTNUSHFBRTASB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN4OS/c21-16-14-19-20(22-15-16)25(17-4-1-2-5-18(17)27-19)7-3-6-23-8-10-24(11-9-23)12-13-26/h1-2,4-5,14-15,26H,3,6-13H2", "smiles": "OCCN1CCN(CCCN2c3ccccc3Sc4cc(Cl)cnc24)CC1"}, {"compound_id": 3447839, "pref_name": "1-CYCLOPROPYL-3-((3,5-DIMETHYLPHENYL)(HYDROXY)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "IPLVORRQXOKJJO-PFONDFGASA-N", "inchi": "InChI=1S/C16H17NO3/c1-9-5-10(2)7-11(6-9)15(19)14-13(18)8-17(16(14)20)12-3-4-12/h5-7,12,19H,3-4,8H2,1-2H3/b15-14-", "smiles": "Cc1cc(C)cc(c1)\\C(=C\\2/C(=O)CN(C3CC3)C2=O)\\O"}, {"compound_id": 2319932, "pref_name": "GSK-256066", "inchikey": "JFHROPTYMMSOLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)", "smiles": "COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1"}, {"compound_id": 3427356, "pref_name": "ITRAZOLE", "inchikey": "VHVPQPYKVGDNFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3", "smiles": "CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OCC5COC(Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4"}, {"compound_id": 3205972, "pref_name": "TETRAKIS(1-CHLOROPROPAN-2-YL) (OXYBIS(ETHANE-2,1-DIYL)) BIS(PHOSPHATE)", "inchikey": "OELSWGUDLGCUQF-UHFFFAOYSA-N", "smiles": "CC(CCl)OP(=O)(OCCOCCOP(=O)(OC(C)CCl)OC(C)CCl)OC(C)CCl"}, {"compound_id": 3243706, "pref_name": "BENZENEACETIC ACID, (3S)-3,7-DIMETHYL-7-OCTEN-1-YL ESTER", "inchikey": "SKZDJVXLRPCFQC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3", "smiles": "CC(CCCC(C)=C)CCOC(=O)Cc1ccccc1"}, {"compound_id": 3206635, "pref_name": "(1-CHLOROCYCLOHEXYL) CYCLOHEXYL KETONE", "inchikey": "XUQRWKLGCUYTBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21ClO/c14-13(9-5-2-6-10-13)12(15)11-7-3-1-4-8-11/h11H,1-10H2", "smiles": "ClC1(CCCCC1)C(=O)C1CCCCC1"}, {"compound_id": 3438911, "pref_name": "3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-2-P-TOLYLTHIAZOLIDIN-4-ONE", "inchikey": "JSWYQAZRKXTMHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H28N6O4S/c1-18-5-7-20(8-6-18)28-37(26(38)17-42-28)22-11-9-21(10-12-22)32-29-33-30(36(3)4)35-31(34-29)40-23-13-14-24-19(2)15-27(39)41-25(24)16-23/h5-16,28H,17H2,1-4H3,(H,32,33,34,35)", "smiles": "CN(C)c1nc(Nc2ccc(cc2)N3C(SCC3=O)c4ccc(C)cc4)nc(Oc5ccc6C(=CC(=O)Oc6c5)C)n1"}, {"compound_id": 3436746, "pref_name": "5-(((1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(3-CARBOXYPROPANOYLOXY)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)-5-OXOPENTANOIC ACID", "inchikey": "DAYBTDXOBDBXSV-RNQLUQAKSA-N", "inchi": "InChI=1S/C39H62O8/c1-24(2)25-15-20-39(23-46-32(44)10-8-9-30(40)41)22-21-37(6)26(34(25)39)11-12-28-36(5)18-17-29(47-33(45)14-13-31(42)43)35(3,4)27(36)16-19-38(28,37)7/h24-29,34H,8-23H2,1-7H3,(H,40,41)(H,42,43)/t25-,26+,27-,28+,29-,34+,36-,37+,38+,39+/m0/s1", "smiles": "CC(C)[C@@H]1CC[C@]2(COC(=O)CCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12"}, {"compound_id": 3256635, "pref_name": "4-FORMYL-4-METHYLVALERONITRILE", "inchikey": "HKJVKIURQSVEQB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11NO/c1-7(2,6-9)4-3-5-8/h6H,3-4H2,1-2H3", "smiles": "CC(C)(CCC#N)C=O"}, {"compound_id": 3200123, "pref_name": "2-CYCLOHEXYLPYRIDINE", "inchikey": "HUTHUTALXJNNRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h4-5,8-10H,1-3,6-7H2", "smiles": "C1CCC(CC1)c1ncccc1"}, {"compound_id": 3436019, "pref_name": "2-(2,6-DIMETHOXYPHENOXY)-N-(((2R,3R)-1-OXO-3-PHENYL-1,2,3,4-TETRAHYDRONAPHTHALEN-2-YL)METHYL)ETHANAMINIUM", "inchikey": "PDAVXRWJDNCAQA-GOTSBHOMSA-N", "inchi": "InChI=1S/C27H29NO4/c1-30-24-13-8-14-25(31-2)27(24)32-16-15-28-18-23-22(19-9-4-3-5-10-19)17-20-11-6-7-12-21(20)26(23)29/h3-14,22-23,28H,15-18H2,1-2H3/t22-,23-/m0/s1", "smiles": "COc1cccc(OC)c1OCCNC[C@H]2[C@@H](Cc3ccccc3C2=O)c4ccccc4"}, {"compound_id": 3444291, "pref_name": "2-(5-(4-CHLOROPHENYL)-3-(THIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-2-OXOETHYL THIOMORPHOLINE-4-CARBODITHIOATE", "inchikey": "QOWPLOJXVAWLRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20ClN3OS4/c21-15-5-3-14(4-6-15)17-12-16(18-2-1-9-28-18)22-24(17)19(25)13-29-20(26)23-7-10-27-11-8-23/h1-6,9,17H,7-8,10-13H2", "smiles": "Clc1ccc(cc1)C2CC(=NN2C(=O)CSC(=S)N3CCSCC3)c4cccs4"}, {"compound_id": 3240741, "pref_name": "[2-[(2-HYDROXYETHYL)[4-[(5-PHENYL-1,3,4-THIADIAZOL-2-YL)AZO]PHENYL]AMINO]ETHYL] ACETATE", "inchikey": "SSYUIPJGDIXZQB-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21N5O3S/c1-15(27)28-14-12-25(11-13-26)18-9-7-17(8-10-18)21-23-20-24-22-19(29-20)16-5-3-2-4-6-16/h2-10,26H,11-14H2,1H3", "smiles": "O=C(OCCN(C1=CC=C(N=NC2=NN=C(S2)C=3C=CC=CC3)C=C1)CCO)C"}, {"compound_id": 3212471, "pref_name": "SODIUM STEAROYL LACTATE", "inchikey": "ODFAPIRLUPAQCQ-UHFFFAOYSA-M", "inchi": "InChI=1S/C24H44O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h20-21H,4-19H2,1-3H3,(H,26,27);/q;+1/p-1", "smiles": "[Na+].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O"}, {"compound_id": 3430152, "pref_name": "2-(2-(4-BUTYLPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-NITROPHENYL)ACETAMIDE", "inchikey": "IMTKWTUPDIEIHO-ZNTNEXAZSA-N", "inchi": "InChI=1S/C22H24N4O3S/c1-3-4-5-16-6-8-18(9-7-16)24-22-25(2)20(15-30-22)14-21(27)23-17-10-12-19(13-11-17)26(28)29/h6-13,15H,3-5,14H2,1-2H3,(H,23,27)/b24-22+", "smiles": "CCCCc1ccc(cc1)\\N=C/2\\SC=C(CC(=O)Nc3ccc(cc3)[N+](=O)[O-])N2C"}, {"compound_id": 3431245, "pref_name": "4-(3-(4-BROMOPHENYL)-1H-INDOL-2-YL)BENZENESULFONAMIDE", "inchikey": "OZKGCBBELCSUAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H15BrN2O2S/c21-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)23-20(19)14-7-11-16(12-8-14)26(22,24)25/h1-12,23H,(H2,22,24,25)", "smiles": "NS(=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2c4ccc(Br)cc4"}, {"compound_id": 3237852, "pref_name": "3-HYDROXY-4-[[2-HYDROXY-8-[(METHYLSULPHONYL)AMINO]-1-NAPHTHYL]AZO]BENZENESULPHONAMIDE", "inchikey": "XRGSXTJQRFQENP-UHFFFAOYSA-N", "inchi": "InChI=1/C17H16N4O6S2/c1-28(24,25)21-13-4-2-3-10-5-8-14(22)17(16(10)13)20-19-12-7-6-11(9-15(12)23)29(18,26)27/h2-9,21-23H,1H3,(H2,18,26,27)", "smiles": "O=S(=O)(N)C1=CC=C(N=NC2=C(O)C=CC3=CC=CC(NS(=O)(=O)C)=C32)C(O)=C1"}, {"compound_id": 3456862, "pref_name": "2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)BENZOIC ACID", "inchikey": "KPJNHFDQZKAJKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O5/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)", "smiles": "COc1cc(OC)nc(Oc2ccccc2C(=O)O)n1"}, {"compound_id": 2127007, "pref_name": "INCYCLINIDE", "inchikey": "ZXFCRFYULUUSDW-OWXODZSWSA-N", "inchi": "InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21-22,24,27H,4-6H2,(H2,20,26)/t8-,9-,19-/m0/s1", "smiles": "NC(=O)C1=C(O)C[C@@H]2C[C@@H]3Cc4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C1=O"}, {"compound_id": 3450390, "pref_name": "(Z)-3-(2-CHLOROPYRIDIN-4-YL)-3-(4-ETHYLPHENYL)-N-PHENETHYLACRYLAMIDE", "inchikey": "YJXMYQGOQUQZQD-XLNRJJMWSA-N", "inchi": "InChI=1S/C24H23ClN2O/c1-2-18-8-10-20(11-9-18)22(21-13-15-26-23(25)16-21)17-24(28)27-14-12-19-6-4-3-5-7-19/h3-11,13,15-17H,2,12,14H2,1H3,(H,27,28)/b22-17-", "smiles": "CCc1ccc(cc1)\\C(=C\\C(=O)NCCc2ccccc2)\\c3ccnc(Cl)c3"}, {"compound_id": 3436283, "pref_name": "4-BENZYL-2-{3-[4-(3-CHLOROPHENYL)-PIPERZIN-1-YL]-PROPYL}-6-PHENYL-2H-PYRIDAZIN-3-ONE", "inchikey": "VZQKKSYPGVYQIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H31ClN4O/c31-27-13-7-14-28(23-27)34-19-17-33(18-20-34)15-8-16-35-30(36)26(21-24-9-3-1-4-10-24)22-29(32-35)25-11-5-2-6-12-25/h1-7,9-14,22-23H,8,15-21H2", "smiles": "Clc1cccc(c1)N2CCN(CCCN3N=C(C=C(Cc4ccccc4)C3=O)c5ccccc5)CC2"}, {"compound_id": 3446408, "pref_name": "ETHYL 2-(5-(4-AMINOBENZYL)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE", "inchikey": "AHQBBBRURNEUHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O4S/c1-2-20-12(17)8-16-13(18)11(21-14(16)19)7-9-3-5-10(15)6-4-9/h3-6,11H,2,7-8,15H2,1H3", "smiles": "CCOC(=O)CN1C(=O)SC(Cc2ccc(N)cc2)C1=O"}, {"compound_id": 3456180, "pref_name": "N-(3-BROMOPYRIDIN-4-YL)-1-PHENYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "DAAFHSRCJDWLAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10BrF3N4O/c17-12-8-21-7-6-13(12)22-15(25)11-9-24(10-4-2-1-3-5-10)23-14(11)16(18,19)20/h1-9H,(H,21,22,25)", "smiles": "FC(F)(F)c1nn(cc1C(=O)Nc2ccncc2Br)c3ccccc3"}, {"compound_id": 3194116, "pref_name": "1,3-BIS(ISOCYANATOMETHYL)BENZENE", "inchikey": "RTTZISZSHSCFRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2", "smiles": "O=C=NCc1cccc(CN=C=O)c1"}, {"compound_id": 3206375, "pref_name": "PROPYLARSONIC ACID", "inchikey": "RVQXTZBOXCETGD-UHFFFAOYSA-N", "inchi": "InChI=1/C3H9AsO3/c1-2-3-4(5,6)7/h2-3H2,1H3,(H2,5,6,7)", "smiles": "CCC[As](=O)(O)O"}, {"compound_id": 3241949, "pref_name": "TRAZITILINE", "inchikey": "MXZCHCNRTUYWKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2/c1-22-12-14-23(15-13-22)21-11-10-16(17-6-2-4-8-19(17)21)18-7-3-5-9-20(18)21/h2-9,16H,10-15H2,1H3", "smiles": "CN1CCN(CC1)C23CCC(c4ccccc24)c5ccccc35"}, {"compound_id": 3457884, "pref_name": "N,N'-(2,2'-(2,2'-(1,1'-BINAPHTHYL-2,2'-DIYLBIS(OXY))BIS(ETHANE-2,1-DIYL))BIS(SULFANEDIYL)BIS(ETHANE-2,1-DIYL))DIBENZAMIDE", "inchikey": "PEXRXBPPPCGCPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H40N2O4S2/c45-41(33-13-3-1-4-14-33)43-23-27-49-29-25-47-37-21-19-31-11-7-9-17-35(31)39(37)40-36-18-10-8-12-32(36)20-22-38(40)48-26-30-50-28-24-44-42(46)34-15-5-2-6-16-34/h1-22H,23-30H2,(H,43,45)(H,44,46)", "smiles": "O=C(NCCSCCOc1ccc2ccccc2c1c3c(OCCSCCNC(=O)c4ccccc4)ccc5ccccc35)c6ccccc6"}, {"compound_id": 3450351, "pref_name": "(1'S,2R,4'R,5S,6R,7'R,8'R,9'S,10'Z,12'E,14'R,16'E,19'R)-7',8',9'-TRIHYDROXY-5,6,6',14',16'-PENTAMETHYL-3'-OXO-2',20'-DIOXASPIRO[OXANE-2,21'-TRICYCLO[17.3.1.0^{4,9}]TRICOSANE]-5',10',12',16'-TETRAENE-10'-CARBALDEHYDE", "inchikey": "QHRFHHXKCGCBSP-GSMJGMFJSA-N", "inchi": "InChI=1S/C31H44O8/c1-18-7-6-8-23(17-32)31(36)26(14-21(4)27(33)28(31)34)29(35)37-25-15-24(10-9-19(2)13-18)39-30(16-25)12-11-20(3)22(5)38-30/h6-9,14,17-18,20,22,24-28,33-34,36H,10-13,15-16H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1", "smiles": "C[C@@H]1C\\C(=C\\C[C@@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@@H](C)O3)O2)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@@H](O)[C@@]4(O)\\C(=C\\C=C\\1)\\C=O)\\C"}, {"compound_id": 3234106, "pref_name": "BIS(PERFLUORO(1-[(3,6-DIMETHYL-1,4-DIOXAN-2-YL)OXY]ETHYL)) KETONE", "inchikey": "CBUWIAZYOKAVDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17F30O7/c18-2(8(24,25)26,49-16(46)6(22,12(36,37)38)51-14(42,43)4(20,53-16)10(30,31)32)1(48)3(19,9(27,28)29)50-17(47)7(23,13(39,40)41)52-15(44,45)5(21,54-17)11(33,34)35", "smiles": "FC(F)(F)C(F)(OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F)C(=O)C(F)(OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3456094, "pref_name": "(E)-2-(2-(4-(BENZYLOXY)PHENOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "OSCMXVUHDLQXGL-YYDJUVGSSA-N", "inchi": "InChI=1S/C23H22N2O4/c1-24-23(26)22(25-27-2)20-10-6-7-11-21(20)29-19-14-12-18(13-15-19)28-16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,24,26)/b25-22+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1Oc2ccc(OCc3ccccc3)cc2"}, {"compound_id": 3252573, "pref_name": "PHENETHYL DECANOATE", "inchikey": "DDMQLUJPAGWJOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-11-14-18(19)20-16-15-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3", "smiles": "CCCCCCCCCC(=O)OCCc1ccccc1"}, {"compound_id": 3457941, "pref_name": "N-BENZYL-N'(3-FLUORO-4-{4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}PHENYL)THIOUREA", "inchikey": "VBNZALAAPWZKCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H24FN7OS/c1-17-28-31(23(32)30(17)12-5-11-29-13-10-25-16-29)21-9-8-19(14-20(21)24)27-22(33)26-15-18-6-3-2-4-7-18/h2-4,6-10,13-14,16H,5,11-12,15H2,1H3,(H2,26,27,33)", "smiles": "CC1=NN(C(=O)N1CCCn2ccnc2)c3ccc(NC(=S)NCc4ccccc4)cc3F"}, {"compound_id": 3220232, "pref_name": "7-OCTENENITRILE, 7-METHYL-3-METHYLENE-", "inchikey": "MDJZQTUFBAVTOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h1,3-7H2,2H3", "smiles": "CC(=C)CCCC(=C)CC#N"}, {"compound_id": 3436684, "pref_name": "9-HYDROXY-5-(2-METHOXY-PHENYL)-8H-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOLE-6-ONE", "inchikey": "POVQHUKDPJKEKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O6/c1-23-14-5-3-2-4-10(14)17-11-6-15-16(26-9-25-15)7-12(11)19(21)13-8-24-20(22)18(13)17/h2-7,21H,8-9H2,1H3", "smiles": "COc1ccccc1c2c3C(=O)OCc3c(O)c4cc5OCOc5cc24"}, {"compound_id": 3209005, "pref_name": "3-(METHYLTHIO)PROPYL HEXANOATE", "inchikey": "NZDCNAMVIRTJPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O2S/c1-3-4-5-7-10(11)12-8-6-9-13-2/h3-9H2,1-2H3", "smiles": "CCCCCC(=O)OCCCSC"}, {"compound_id": 3446004, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-4,4-DIMETHYL-3-(PHENYLFORMAMIDO)PENTANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "CZJKJINAINLBQJ-NMHHZBEOSA-N", "inchi": "InChI=1S/C45H55NO14/c1-23-28(58-40(54)32(50)35(41(4,5)6)46-38(52)26-16-12-10-13-17-26)21-45(55)37(59-39(53)27-18-14-11-15-19-27)34-43(9,29(49)20-30-44(34,22-56-30)60-25(3)48)36(51)33(57-24(2)47)31(23)42(45,7)8/h10-19,28-30,32-35,37,49-50,55H,20-22H2,1-9H3,(H,46,52)/t28-,29-,30+,32+,33+,34-,35+,37-,43+,44-,45+/m0/s1", "smiles": "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)C(C)(C)C)C(=C1C5(C)C)C"}, {"compound_id": 3427491, "pref_name": "1-[2-(3-CHLORO-PHENYL)-1-IMINO-ETHYL]-3-(4-CYANO-PHENYL)-THIOUREA ", "inchikey": "KJCHYXGBOHHKFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN4S/c17-13-3-1-2-12(8-13)9-15(19)21-16(22)20-14-6-4-11(10-18)5-7-14/h1-8H,9H2,(H3,19,20,21,22)", "smiles": "Clc1cccc(CC(=N)NC(=S)Nc2ccc(cc2)C#N)c1"}, {"compound_id": 3208728, "pref_name": "2,2-BIS[[(1-OXOOCTYL)OXY]METHYL]BUTYL 2-[[[6-[2,2-BIS[[(1-OXODECYL)OXY]METHYL]BUTOXY]-1,6-DIOXOHEXYL]OXY]METHYL]-2-[[(1-OXOOCTYL)OXY]METHYL]BUTYLADIPATE", "inchikey": "DRWMWVZTQNMSIS-UHFFFAOYSA-N", "inchi": "InChI=1/C96H172O22/c1-12-23-30-37-39-46-53-64-87(102)111-71-93(20-9,72-112-88(103)65-54-47-40-38-31-24-13-2)75-113-89(104)66-55-56-67-90(105)117-80-96(81(58-19-8)70-108-82(97)59-48-41-32-25-14-3,92(107)118-79-95(22-11,77-114-85(100)62-51-44-35-28-17-6)78-115-86(101)63-52-45-36-29-18-7)69-57-68-91(106)116-76-94(21-10,73-109-83(98)60-49-42-33-26-15-4)74-110-84(99)61-50-43-34-27-16-5/h81H,12-80H2,1-11H3", "smiles": "O=C(OCC(CCC)C(C(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)CC)(COC(=O)CCCCC(=O)OCC(COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCC)CC)CCCC(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)CC)CCCCCCC"}, {"compound_id": 3456008, "pref_name": "2-(DIETHYLAMINO)-6-METHYLPYRIMIDIN-4-YL DIETHYLCARBAMATE", "inchikey": "XPIUNAHTXARJNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24N4O2/c1-6-17(7-2)13-15-11(5)10-12(16-13)20-14(19)18(8-3)9-4/h10H,6-9H2,1-5H3", "smiles": "CCN(CC)C(=O)Oc1cc(C)nc(n1)N(CC)CC"}, {"compound_id": 2124721, "pref_name": "NALBUPHINE HYDROCHLORIDE", "inchikey": "YZLZPSJXMWGIFH-BCXQGASESA-N", "inchi": "InChI=1S/C21H27NO4.ClH/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H/t15-,16+,19-,20-,21+;/m0./s1", "smiles": "Cl.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314"}, {"compound_id": 3241476, "pref_name": "3,4-DIMETHYLVALERALDEHYDE", "inchikey": "SZBNDYYJXRXQHA-UHFFFAOYSA-N", "inchi": "InChI=1/C7H14O/c1-6(2)7(3)4-5-8/h5-7H,4H2,1-3H3", "smiles": "O=CCC(C)C(C)C"}, {"compound_id": 3443146, "pref_name": "ETHYL 4-(4-(3-(3,5-DIFLUOROPHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE", "inchikey": "YYPRJGUBFYGINS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20F2N4O2S2/c1-3-29-19(28)17-11(2)24-20(30)27-18(17)12-4-6-15(7-5-12)25-21(31)26-16-9-13(22)8-14(23)10-16/h4-10,18H,3H2,1-2H3,(H2,24,27,30)(H2,25,26,31)", "smiles": "CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3cc(F)cc(F)c3)cc2"}, {"compound_id": 2125706, "pref_name": "AFEGOSTAT TARTRATE", "inchikey": "ULBPPCHRAVUQMC-RWOHWRPJSA-N", "inchi": "InChI=1S/C6H13NO3.C4H6O6/c8-3-4-1-7-2-5(9)6(4)10;5-1(3(7)8)2(6)4(9)10/h4-10H,1-3H2;1-2,5-6H,(H,7,8)(H,9,10)/t4-,5-,6-;/m1./s1", "smiles": "O=C(O)C(O)C(O)C(=O)O.OC[C@H]1CNC[C@@H](O)[C@@H]1O"}, {"compound_id": 2127449, "pref_name": "MOXONIDINE", "inchikey": "WPNJAUFVNXKLIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)", "smiles": "COc1nc(C)nc(Cl)c1NC1=NCCN1"}, {"compound_id": 3243537, "pref_name": "2-VINYL-1,3-DIOXANE", "inchikey": "MBUIVAAHRBEDCW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O2/c1-2-6-7-4-3-5-8-6/h2,6H,1,3-5H2", "smiles": "C=CC1OCCCO1"}, {"compound_id": 3222419, "pref_name": "DISODIUM 4-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]-3',5-DIMETHYL-4'-[[4-[[(4-METHYLPHENYL)SULPHONYL]OXY]PHENYL]AZO][1,1'-BIPHENYL]-3-SULPHONATE", "inchikey": "XGVRDYRFXLMBHH-UHFFFAOYSA-L", "inchi": "InChI=1/C37H32N6O10S3.2Na/c1-22-5-14-32(15-6-22)56(51,52)53-30-12-8-28(9-13-30)38-39-33-18-7-26(19-23(33)2)27-20-24(3)35(34(21-27)55(48,49)50)40-41-36-25(4)42-43(37(36)44)29-10-16-31(17-11-29)54(45,46)47;;/h5-21,36H,1-4H3,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=C(C=C(C=C2S(=O)(=O)[O-])C=3C=CC(N=NC4=CC=C(OS(=O)(=O)C5=CC=C(C=C5)C)C=C4)=C(C3)C)C)C6=CC=C(C=C6)S(=O)(=O)[O-]"}, {"compound_id": 3202655, "pref_name": "HEX-5-EN-3-YN-1-OL", "inchikey": "WNMUESKTGKNUAM-UHFFFAOYSA-N", "inchi": "InChI=1/C6H8O/c1-2-3-4-5-6-7/h2,7H,1,5-6H2", "smiles": "OCCC#CC=C"}, {"compound_id": 3439079, "pref_name": "2-(4-AMINOBENZYL)-4-METHYLISOINDOLINE-1,3-DIONE", "inchikey": "SULUBUWFVOSECM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)9-11-5-7-12(17)8-6-11/h2-8H,9,17H2,1H3", "smiles": "Cc1cccc2C(=O)N(Cc3ccc(N)cc3)C(=O)c12"}, {"compound_id": 3244641, "pref_name": "2-((3-(DODECYLOXY)PROPYL)(2-(2-HYDROXYETHOXY)ETHYL)AMINO)ETHANOL", "inchikey": "KKUDUPMJXGXXKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H45NO4/c1-2-3-4-5-6-7-8-9-10-11-18-25-19-12-13-22(14-16-23)15-20-26-21-17-24/h23-24H,2-21H2,1H3", "smiles": "CCCCCCCCCCCCOCCCN(CCO)CCOCCO"}, {"compound_id": 3237269, "pref_name": "3,5-DIMETHYLCYCLOHEX-2-EN-1-ONE", "inchikey": "NOQKKFBBAODEHN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O/c1-6-3-7(2)5-8(9)4-6/h4,7H,3,5H2,1-2H3", "smiles": "O=C1C=C(C)CC(C)C1"}, {"compound_id": 3437263, "pref_name": "1-(6'-CHLOROBENZOTHIAZOL-2-YL)-3-METHYL-4-(2''-HYDROXYPHENYLHYDRAZONO)-2-PYRAZOLIN-5-ONE", "inchikey": "NOAJDFXOAWTJOR-RCCKNPSSSA-N", "inchi": "InChI=1S/C17H12ClN5O2S/c1-9-15(21-20-11-4-2-3-5-13(11)24)16(25)23(22-9)17-19-12-7-6-10(18)8-14(12)26-17/h2-8,20,24H,1H3/b21-15+", "smiles": "CC1=NN(C(=O)/C/1=N/Nc2ccccc2O)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3251599, "pref_name": "20-(5-METHYL-3,4,5,6-TETRAHYDROPYRIDIN-2-YL)PREGN-5-EN-3-OL (VERAZINE)", "inchikey": "VRBNGKPRTHBEIQ-LURFOZDGSA-N", "inchi": "InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,29H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,26-,27+/m0/s1", "smiles": "C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C"}, {"compound_id": 3215804, "pref_name": "HEXADECANOIC ACID, HEXYL ESTER", "inchikey": "IOVYZELOJXWQKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22(23)24-21-19-8-6-4-2/h3-21H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCCCC"}, {"compound_id": 3197352, "pref_name": "QUAZOLAST", "inchikey": "ZCRBUWNCWCWRGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7ClN2O3/c1-17-12(16)11-15-8-5-7(13)6-3-2-4-14-9(6)10(8)18-11/h2-5H,1H3", "smiles": "COC(=O)c1oc2c(cc(Cl)c3cccnc23)n1"}, {"compound_id": 3261270, "pref_name": "TRIACETYLGANCICLOVIR", "inchikey": "PEZKHGVZZSQDPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19N5O7/c1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23/h6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24)", "smiles": "CC(=O)Nc1nc(=O)c2ncn(COC(COC(C)=O)COC(C)=O)c2[nH]1"}, {"compound_id": 3227384, "pref_name": "ACETIC ACID, (4-HYDROXYPHENOXY)-", "inchikey": "PKGWLCZTTHWKIZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)", "smiles": "Oc1ccc(OCC(=O)[O-])cc1"}, {"compound_id": 3439393, "pref_name": "3-((DIMETHYL AMINO)METHYL)-5,5-DIPHENYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "XCYKRGIFMSXQHU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N3O2/c1-20(2)13-21-16(22)18(19-17(21)23,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,19,23)", "smiles": "CN(C)CN1C(=O)NC(C1=O)(c2ccccc2)c3ccccc3"}, {"compound_id": 3438355, "pref_name": "(2R)-2,4,8-TRIPHENYL-10-(TRIFLUOROMETHYL)-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-B]INDAZOLE-7-CARBONITRILE", "inchikey": "YRYBYVAFFJKUMA-DCWQJPKNSA-N", "inchi": "InChI=1S/C30H21F3N4/c31-30(32,33)24-16-22(19-10-4-1-5-11-19)23(18-34)28-27(24)29-35-25(20-12-6-2-7-13-20)17-26(37(29)36-28)21-14-8-3-9-15-21/h1-16,25-26,35H,17H2/t25-,26?/m1/s1", "smiles": "FC(F)(F)c1cc(c2ccccc2)c(C#N)c3nn4C(C[C@@H](Nc4c13)c5ccccc5)c6ccccc6"}, {"compound_id": 3436919, "pref_name": "N-(CARBAMOTHIOYLAMINO)-2-[2-(PYRIDIN-3-YL)PHENYL]ACETAMIDE", "inchikey": "WVIGSQQXABTSGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14N4OS/c15-14(20)18-17-13(19)8-10-4-1-2-6-12(10)11-5-3-7-16-9-11/h1-7,9H,8H2,(H,17,19)(H3,15,18,20)", "smiles": "NC(=S)NNC(=O)Cc1ccccc1c2cccnc2"}, {"compound_id": 3432819, "pref_name": "SID488132 ", "inchikey": "VMUNAKQXJLHODT-VAWYXSNFSA-N", "inchi": "InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+", "smiles": "CCCCCCCCCC\\C=C\\C=O"}, {"compound_id": 3212012, "pref_name": "4-AMINO-2,5-DIMETHYLANILINE", "inchikey": "BWAPJIHJXDYDPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,9-10H2,1-2H3", "smiles": "Cc1cc(N)c(C)cc1N"}, {"compound_id": 3208720, "pref_name": "(Z)-DODEC-5-ENOL", "inchikey": "OTJWLIMIKGBSSN-FPLPWBNLSA-N", "inchi": "InChI=1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h7-8,13H,2-6,9-12H2,1H3", "smiles": "OCCCCC=CCCCCCC"}, {"compound_id": 3255287, "pref_name": "PIPERONYL ISOBUTYRATE", "inchikey": "RQULTIASPCVEFO-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4/c1-8(2)12(13)14-6-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3", "smiles": "CC(C)C(=O)OCc1cc2c(OCO2)cc1"}, {"compound_id": 3444729, "pref_name": "1-(5-CHLOROTHIOPHEN-2-YL)-3-(2,5-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "BHLOEZVVOSKIDF-HWKANZROSA-N", "inchi": "InChI=1S/C15H13ClO3S/c1-18-11-4-6-13(19-2)10(9-11)3-5-12(17)14-7-8-15(16)20-14/h3-9H,1-2H3/b5-3+", "smiles": "COc1ccc(OC)c(\\C=C\\C(=O)c2ccc(Cl)s2)c1"}, {"compound_id": 3248727, "pref_name": "\u0392-D-GLUCOPYRANOSIDE, (3\u0392,22\u0392,25S)-SPIROSOL-5-EN-3-YL 4-O-(6-DEOXY-\u0391-L-MANNOPYRANOSYL)- (GAMMA-SOLAMARINE)", "inchikey": "KRQDMAXNTWLTDZ-LRHBBOIQSA-N", "inchi": "InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,39-/m0/s1", "smiles": "C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)NC1"}, {"compound_id": 3251892, "pref_name": "NAPHTHALENE-1,6-DICARBOXYLIC ACID", "inchikey": "VAWFFNJAPKXVPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8O4/c13-11(14)8-4-5-9-7(6-8)2-1-3-10(9)12(15)16/h1-6H,(H,13,14)(H,15,16)", "smiles": "OC(=O)c1ccc2c(cccc2C(=O)O)c1"}, {"compound_id": 3206038, "pref_name": "PENTACHLOROCYCLOPENTADIENE", "inchikey": "SPEJYXWMSKCTFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5HCl5/c6-1-2(7)4(9)5(10)3(1)8/h1H", "smiles": "ClC1C(Cl)=C(Cl)C(Cl)=C1Cl"}, 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"InChI=1S/C29H29ClN8OS/c1-2-3-4-9-26-32-35-29(40-19-21-10-14-22(30)15-11-21)38(26)18-20-12-16-23(17-13-20)31-28(39)25-8-6-5-7-24(25)27-33-36-37-34-27/h5-8,10-17H,2-4,9,18-19H2,1H3,(H,31,39)(H,33,34,36,37)", "smiles": "CCCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3205376, "pref_name": "A-CHLOROCINNAMALDEHYDE", "inchikey": "SARRRAKOHPKFBW-TWGQIWQCSA-N", "inchi": "InChI=1/C9H7ClO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H", "smiles": "O=CC(Cl)=CC=1C=CC=CC1"}, {"compound_id": 3243037, "pref_name": "PROPANE, 2-[2-(2-METHOXYETHOXY)ETHOXY]-2-METHYL-", "inchikey": "IVBLRSMVJDVLCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20O3/c1-9(2,3)12-8-7-11-6-5-10-4/h5-8H2,1-4H3", "smiles": "COCCOCCOC(C)(C)C"}, {"compound_id": 3254139, "pref_name": "2,5-DIETHYLPHENOL", "inchikey": "AQFCDVGUEQOTAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c1-3-8-5-6-9(4-2)10(11)7-8/h5-7,11H,3-4H2,1-2H3", "smiles": "CCc1ccc(c(c1)O)CC"}, {"compound_id": 3249939, "pref_name": "(Z)-3-(ISOBUTYLIDENE)PHTHALIDE", "inchikey": "LYSNVWBBICAAMS-YRNVUSSQSA-N", "inchi": "InChI=1S/C12H12O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-8H,1-2H3/b11-7+", "smiles": "CC(C)C=C/1OC(=O)c2ccccc12"}, {"compound_id": 3427747, "pref_name": "5-BUTYL-2-NAPHTHALEN-2-YLMETHYL-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE ", "inchikey": "ASSQJXCGYVVNGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H29N7O/c1-2-3-12-29-34-38(21-23-15-16-24-8-4-5-9-26(24)19-23)31(39)37(29)20-22-13-17-25(18-14-22)27-10-6-7-11-28(27)30-32-35-36-33-30/h4-11,13-19H,2-3,12,20-21H2,1H3,(H,32,33,35,36)", "smiles": "CCCCC1=NN(Cc2ccc3ccccc3c2)C(=O)N1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6"}, {"compound_id": 2128462, "pref_name": "TICLOPIDINE", "inchikey": "PHWBOXQYWZNQIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2", "smiles": "Clc1ccccc1CN1CCc2sccc2C1"}, {"compound_id": 3235192, "pref_name": "TRIMETHYLHEXANE-1,6-DIOL", "inchikey": "BGQNNKZAJXZSPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O2/c1-8(9(2,3)11)6-4-5-7-10/h8,10-11H,4-7H2,1-3H3", "smiles": "OCCCCC(C)C(O)(C)C"}, {"compound_id": 3249204, "pref_name": "N,N'-BIS[3-(DIMETHYLAMINO)PROPYL]UREA", "inchikey": "FCQPNTOQFPJCMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H26N4O/c1-14(2)9-5-7-12-11(16)13-8-6-10-15(3)4/h5-10H2,1-4H3,(H2,12,13,16)", "smiles": "CN(C)CCCNC(=O)NCCCN(C)C"}, {"compound_id": 3446185, "pref_name": "2-(2-(5-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOLE-3-CARBONYL)HYDRAZONO)-N'-(4-FLUOROPHENYL)PROPANEHYDRAZONOYL CHLORIDE", "inchikey": "FOFDLERTUOHBBN-HNOFFMSZSA-N", "inchi": "InChI=1S/C25H19Cl2FN6O/c1-16(24(27)31-30-20-13-11-19(28)12-14-20)29-32-25(35)22-15-23(17-7-9-18(26)10-8-17)34(33-22)21-5-3-2-4-6-21/h2-15,30H,1H3,(H,32,35)/b29-16-,31-24+", "smiles": "C\\C(=N\\NC(=O)c1cc(c2ccc(Cl)cc2)n(n1)c3ccccc3)\\C(=N/Nc4ccc(F)cc4)\\Cl"}, {"compound_id": 3244586, "pref_name": "TETRACOSANAMIDE", "inchikey": "ZAYKUYSGARCXKQ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(N)=O"}, {"compound_id": 3427528, "pref_name": "7Z-3,4,4'-TRIMETHOXYSTILBENE", "inchikey": "UDOKNDRSLIZXDQ-PLNGDYQASA-N", "inchi": "InChI=1S/C17H18O3/c1-18-15-9-6-13(7-10-15)4-5-14-8-11-16(19-2)17(12-14)20-3/h4-12H,1-3H3/b5-4-", "smiles": "COc1ccc(\\C=C/c2ccc(OC)c(OC)c2)cc1"}, {"compound_id": 3228865, "pref_name": "PENTADECYLOXIRANE", "inchikey": "XSNXNMMWBCZUSS-UHFFFAOYSA-N", "inchi": "InChI=1/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16-18-17/h17H,2-16H2,1H3", "smiles": "O1CC1CCCCCCCCCCCCCCC"}, {"compound_id": 3262274, "pref_name": "2-METHYL-2-PENTANOL", "inchikey": "WFRBDWRZVBPBDO-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3", "smiles": "CCCC(C)(C)O"}, {"compound_id": 3434624, "pref_name": "(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(3-(4-NITROPHENYLSELENONYL)-1H-1,2,4-TRIAZOL-1-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "LVJVBIMOCZGIPQ-DDHJBXDOSA-N", "inchi": "InChI=1S/C13H14N4O8Se/c18-5-9-10(19)11(20)12(25-9)16-6-14-13(15-16)26(23,24)8-3-1-7(2-4-8)17(21)22/h1-4,6,9-12,18-20H,5H2/t9-,10-,11-,12-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc(n2)[Se](=O)(=O)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3232075, "pref_name": "3-PYRIDINECARBOXAMIDE, 1-ETHYL-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXO-", "inchikey": "IVEOCYLKEXGIPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O3/c1-3-11-6(12)4-5(2)7(8(10)13)9(11)14/h4,14H,3H2,1-2H3,(H2,10,13)", "smiles": "CCn1c(=O)cc(C)c(C(=O)N)c1O"}, {"compound_id": 3246321, "pref_name": "BENZENESULFONIC ACID, 3-[[4-[ETHYL(PHENYLMETHYL)AMINO]PHENYL]AZO]-4-[(4-METHYLPHENYL)SULFONYL]-", "inchikey": "IJJGDLXWIBIJMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N3O5S2/c1-3-31(20-22-7-5-4-6-8-22)24-13-11-23(12-14-24)29-30-27-19-26(38(34,35)36)17-18-28(27)37(32,33)25-15-9-21(2)10-16-25/h4-19H,3,20H2,1-2H3,(H,34,35,36)/b30-29-", "smiles": "CCN(Cc1ccccc1)c1ccc(cc1)N=Nc1c(ccc(c1)S(=O)(=O)O)S(=O)(=O)c1ccc(C)cc1"}, {"compound_id": 3224077, "pref_name": "N-(TERT-BUTOXYCARBONYL)-L-ASPARTIC ACID", "inchikey": "KAJBMCZQVSQJDE-YFKPBYRVSA-N", "inchi": "InChI=1/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)O)CC(=O)O"}, {"compound_id": 3195256, "pref_name": "OXYBISACETOHYDRAZIDE", "inchikey": "BDDCLYANXRQQNB-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10N4O3/c5-7-3(9)1-11-2-4(10)8-6/h1-2,5-6H2,(H,7,9)(H,8,10)", "smiles": "O=C(NN)COCC(=O)NN"}, {"compound_id": 3440167, "pref_name": "DIPROPYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "ADDWQTYLBZVYDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24ClN3O4/c1-5-7-25-17(23)12-10(3)22-11(4)13(18(24)26-8-6-2)14(12)15-16(19)21-9-20-15/h9,14,22H,5-8H2,1-4H3,(H,20,21)", "smiles": "CCCOC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OCCC)C"}, {"compound_id": 3440799, "pref_name": "CIS-(R)-1,3-DIMETHYL-3-HYDROXY-N-[1-(4-BROMO-PHENYL)ETHYL]CYCLOBUTANECARBOXAMIDE", "inchikey": "OQDPCGZROKBOIV-KMUNFCNLSA-N", "inchi": "InChI=1S/C15H20BrNO2/c1-10(11-4-6-12(16)7-5-11)17-13(18)14(2)8-15(3,19)9-14/h4-7,10,19H,8-9H2,1-3H3,(H,17,18)/t10-,14-,15+/m1/s1", "smiles": "C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(O)C1)c2ccc(Br)cc2"}, {"compound_id": 3239819, "pref_name": "4,4'-(3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS(2,5-XYLENOL) S,S-DIOXIDE, MONOSODIUM SALT", "inchikey": "BPZOAIVZMBSQDA-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H22O5S.Na/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28-23;/h5-12,24-25H,1-4H3;/q;+1/p-1", "smiles": "[Na+].CC1=CC(=C(C)C=C1O)C1(OS(=O)(=O)C2=CC=CC=C12)C1=C(C)C=C([O-])C(C)=C1"}, {"compound_id": 3255541, "pref_name": "SULFONETHYLMETHANE", "inchikey": "LKACJLUUJRMGFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3", "smiles": "CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC"}, {"compound_id": 3437930, "pref_name": "N-(PYRIDIN-4-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "RDYSSEIHCYVXAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N3OS/c1-6(12)10-8(13)11-7-2-4-9-5-3-7/h2-5H,1H3,(H2,9,10,11,12,13)", "smiles": "CC(=O)NC(=S)Nc1ccncc1"}, {"compound_id": 3449363, "pref_name": "1-TERT-BUTYL-3-METHYL-6-PHENYLPYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "HCCAZVMDTMRQFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3S2/c1-10-12-13(19(18-10)16(2,3)4)17-14(21-15(12)20)11-8-6-5-7-9-11/h5-9H,1-4H3", "smiles": "Cc1nn(c2N=C(SC(=S)c12)c3ccccc3)C(C)(C)C"}, {"compound_id": 3238543, "pref_name": "HYDROXYLAMINE, O-ETHYL-", "inchikey": "AQFWNELGMODZGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H7NO/c1-2-4-3/h2-3H2,1H3", "smiles": "CCON"}, {"compound_id": 3240432, "pref_name": "2-CHLOROMETHYLBENZIMIDAZOLE", "inchikey": "SPMLMLQATWNZEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)", "smiles": "C1=CC=C2C(=C1)NC(=N2)CCl"}, {"compound_id": 3443398, "pref_name": "4-(2,2'-BIFURAN-5-YL)BENZONITRILE", "inchikey": "GUHBTZWQXNFNFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H9NO2/c16-10-11-3-5-12(6-4-11)13-7-8-15(18-13)14-2-1-9-17-14/h1-9H", "smiles": "N#Cc1ccc(cc1)c2oc(cc2)c3occc3"}, {"compound_id": 3211240, "pref_name": "DISODIUM 7,7'-IMINOBIS[4-HYDROXY-3-(PHENYLAZO)NAPHTHALENE-2-SULPHONATE]", "inchikey": "OYUZMQYZGSMPII-UHFFFAOYSA-L", "inchi": "InChI=1/C32H23N5O8S2.2Na/c38-31-25-13-11-23(15-19(25)17-27(46(40,41)42)29(31)36-34-21-7-3-1-4-8-21)33-24-12-14-26-20(16-24)18-28(47(43,44)45)30(32(26)39)37-35-22-9-5-2-6-10-22;;/h1-18,33,38-39H,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=C(C=CC2=C(O)C1N=NC=3C=CC=CC3)NC=4C=CC=5C(C4)=CC(=C(N=NC=6C=CC=CC6)C5O)S(=O)(=O)[O-]"}, {"compound_id": 3197764, "pref_name": "3-HYDROXY-2,2-DIMETHYLHEXYL ISOBUTYRATE", "inchikey": "SXOJZWDUTDGRBI-UHFFFAOYSA-N", "inchi": "InChI=1/C12H24O3/c1-6-7-10(13)12(4,5)8-15-11(14)9(2)3/h9-10,13H,6-8H2,1-5H3", "smiles": "O=C(OCC(C)(C)C(O)CCC)C(C)C"}, {"compound_id": 3432517, "pref_name": "CYAZOFAMID", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3", "smiles": "CN(C)S(=O)(=O)n1c(nc(Cl)c1c2ccc(C)cc2)C#N"}, {"compound_id": 3242684, "pref_name": "4-(BIS(4-(ETHYLAMINO)-3-METHYLPHENYL)METHYL)BENZENE-1,3-DISULPHONIC ACID", "inchikey": "RTUBHMZPHXKJST-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H30N2O6S2/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33/h7-15,25-27H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33)", "smiles": "CCNc1c(C)cc(cc1)C(c1cc(C)c(NCC)cc1)c1c(cc(cc1)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3220101, "pref_name": "2-[2-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)ETHYLIDENE]PENTAN-1-OL", "inchikey": "MDLCAUNJOHZXEZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H26O/c1-5-6-13(11-16)8-10-14-9-7-12(2)15(14,3)4/h7-8,14,16H,5-6,9-11H2,1-4H3", "smiles": "OCC(=CCC1CC=C(C)C1(C)C)CCC"}, {"compound_id": 3457891, "pref_name": "N-[4-(4-CHLOROPHENYL)THIAZOL-2-YL]-2-(4,5-DIMETHYL-1-(PHENYLAMINO)-1H-IMIDAZOL-2-YLTHIO]ACETAMIDE", "inchikey": "HICKHUWRQNHRDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20ClN5OS2/c1-14-15(2)28(27-18-6-4-3-5-7-18)22(24-14)31-13-20(29)26-21-25-19(12-30-21)16-8-10-17(23)11-9-16/h3-12,27H,13H2,1-2H3,(H,25,26,29)", "smiles": "Cc1nc(SCC(=O)Nc2nc(cs2)c3ccc(Cl)cc3)n(Nc4ccccc4)c1C"}, {"compound_id": 3229712, "pref_name": "1-(2,4,6-TRICHLOROPHENYL)PROPAN-2-ONE", "inchikey": "SSGBVBPQZPYPSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H7Cl3O/c1-5(13)2-7-8(11)3-6(10)4-9(7)12/h3-4H,2H2,1H3", "smiles": "CC(=O)Cc1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3224418, "pref_name": "[1R-(1A,2\u00df,5A)]-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL ISOBUTYRATE", "inchikey": "CSZKNSMAMITXAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H26O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h9-13H,6-8H2,1-5H3", "smiles": "CC(C)C1CCC(C)CC1OC(=O)C(C)C"}, {"compound_id": 3204363, "pref_name": "FLUORESCEIN BENZYL ESTER", "inchikey": "YDIMXOIBAHIGQV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H18O5/c28-18-10-12-22-24(14-18)32-25-15-19(29)11-13-23(25)26(22)20-8-4-5-9-21(20)27(30)31-16-17-6-2-1-3-7-17/h1-15,28H,16H2", "smiles": "c1ccc(cc1)COC(=O)c1ccccc1c1c2ccc(cc2oc2cc(=O)ccc12)O"}, {"compound_id": 3458757, "pref_name": "3-METHYL-9-METHOXY-5-(4-CHLOROPHENYL)-2-(3-METHOXYPHENYL)-PYRIMIDO[4,5-C]-QUINOLIN-1(2H)-ONE", "inchikey": "URXHETMYONQREM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20ClN3O3/c1-15-28-25-23(26(31)30(15)18-5-4-6-19(13-18)32-2)21-14-20(33-3)11-12-22(21)29-24(25)16-7-9-17(27)10-8-16/h4-14H,1-3H3", "smiles": "COc1cccc(c1)N2C(=Nc3c(nc4ccc(OC)cc4c3C2=O)c5ccc(Cl)cc5)C"}, {"compound_id": 3438802, "pref_name": "(S)-1-((R)-2-((S)-1-HYDROXY-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-ISOPROPYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "AGWBWSXORDYZTQ-AGIUHOORSA-N", "inchi": "InChI=1S/C16H29N3O5/c1-4-5-7-11(13(20)15(22)18-24)16(23)19-9-6-8-12(19)14(21)17-10(2)3/h10-13,20,24H,4-9H2,1-3H3,(H,17,21)(H,18,22)/t11-,12+,13+/m1/s1", "smiles": "CCCC[C@H]([C@H](O)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NC(C)C"}, {"compound_id": 3215085, "pref_name": "6'-(DIETHYLAMINO)-3'-HYDROXY-3-OXOSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-2'-CARBOXYLIC ACID", "inchikey": "LJYFQGHCZXNILU-UHFFFAOYSA-N", "inchi": "InChI=1/C25H21NO6/c1-3-26(4-2)14-9-10-18-21(11-14)31-22-13-20(27)16(23(28)29)12-19(22)25(18)17-8-6-5-7-15(17)24(30)32-25/h5-13,27H,3-4H2,1-2H3,(H,28,29)", "smiles": "O=C(O)C=1C=C2C(OC3=CC(=CC=C3C42OC(=O)C=5C=CC=CC54)N(CC)CC)=CC1O"}, {"compound_id": 3435627, "pref_name": "[(2-BENZYLCARBAMOYL-2-CYANO-1-METHYLSULFANYL-VINYLAMINO)-PHENYL-METHYL]-PHOSPHONIC ACID BIS-(2-ETHOXY-ETHYL)ESTER", "inchikey": "ZAMDZZRYCMIUQH-SOYKGTTHSA-N", "inchi": "InChI=1S/C27H36N3O6PS/c1-4-33-16-18-35-37(32,36-19-17-34-5-2)26(23-14-10-7-11-15-23)30-27(38-3)24(20-28)25(31)29-21-22-12-8-6-9-13-22/h6-15,26,30H,4-5,16-19,21H2,1-3H3,(H,29,31)/b27-24+", "smiles": "CCOCCOP(=O)(OCCOCC)C(N\\C(=C(\\C#N)/C(=O)NCc1ccccc1)\\SC)c2ccccc2"}, {"compound_id": 3208715, "pref_name": "2-[(N,N-DIETHYLGLYCYL)AMINO]-3-METHYLBENZOIC ACID", "inchikey": "ADEUTXKFSFCDGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O3/c1-4-16(5-2)9-12(17)15-13-10(3)7-6-8-11(13)14(18)19/h6-8H,4-5,9H2,1-3H3,(H,15,17)(H,18,19)", "smiles": "O=C(Nc1c(C)cccc1C(=O)O)CN(CC)CC"}, {"compound_id": 3195103, "pref_name": "3,5-DICHLORO-4-[[4-[[2-(DIETHYLAMINO)-4-PHENYLTHIAZOL-5-YL]AZO]-2,5-DIMETHOXYPHENYL]AZO]BENZONITRILE", "inchikey": "OGZYKGDEWBLSPP-UHFFFAOYSA-N", "inchi": "InChI=1/C28H25Cl2N7O2S/c1-5-37(6-2)28-32-25(18-10-8-7-9-11-18)27(40-28)36-34-22-15-23(38-3)21(14-24(22)39-4)33-35-26-19(29)12-17(16-31)13-20(26)30/h7-15H,5-6H2,1-4H3", "smiles": "N#CC1=CC(Cl)=C(N=NC2=CC(OC)=C(N=NC=3SC(=NC3C=4C=CC=CC4)N(CC)CC)C=C2OC)C(Cl)=C1"}, {"compound_id": 3446391, "pref_name": "2-(5-(4-METHOXYBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETIC ACID", "inchikey": "VMHLNIJHJPIPKG-POHAHGRESA-N", "inchi": "InChI=1S/C13H11NO5S/c1-19-9-4-2-8(3-5-9)6-10-12(17)14(7-11(15)16)13(18)20-10/h2-6H,7H2,1H3,(H,15,16)/b10-6-", "smiles": "COc1ccc(\\C=C\\2/SC(=O)N(CC(=O)O)C2=O)cc1"}, {"compound_id": 3213216, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-BIS[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)AMINO]-", "inchikey": "DGJRQADQCOOLLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H22N2O6/c45-37-21-9-1-3-11-23(21)39(47)33-25(37)13-5-17-29(33)43-31-19-7-15-27-35(31)41(49)28-16-8-20-32(36(28)42(27)50)44-30-18-6-14-26-34(30)40(48)24-12-4-2-10-22(24)38(26)46/h1-20,43-44H", "smiles": "O=C1c2cccc(Nc3cccc4c3C(=O)c3cccc(Nc5cccc6c5C(=O)c5c(cccc5)C6=O)c3C4=O)c2C(=O)c2c1cccc2"}, {"compound_id": 3240902, "pref_name": "BENZENE, 1,2-DICHLORO-4-METHOXY-", "inchikey": "VISJRVXHPNMYRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6Cl2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3", "smiles": "COc1cc(Cl)c(Cl)cc1"}, {"compound_id": 3207336, "pref_name": "2-[4-(ISOPROPYL)PHENYL]CYCLOHEXAN-1-ONE", "inchikey": "ALUSOLIOHPWGNL-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O/c1-11(2)12-7-9-13(10-8-12)14-5-3-4-6-15(14)16/h7-11,14H,3-6H2,1-2H3", "smiles": "O=C1CCCCC1C2=CC=C(C=C2)C(C)C"}, {"compound_id": 3458990, "pref_name": "3-(4'-CHLOROBIPHENYL-4-YL)-2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)PROPANOIC ACID", "inchikey": "BULXZQWTOSDTRR-KEKNWZKVSA-N", "inchi": "InChI=1S/C26H31ClN2O4S/c1-16(2)22(34)23(30)29-26(13-3-4-14-26)25(33)28-21(24(31)32)15-17-5-7-18(8-6-17)19-9-11-20(27)12-10-19/h5-12,16,21-22,34H,3-4,13-15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t21?,22-/m0/s1", "smiles": "CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccc(Cl)cc3)C(=O)O"}, {"compound_id": 3448029, "pref_name": "IVAIN IV", "inchikey": "XMVULWKEVGKECE-QSGDAXBNSA-N", "inchi": "InChI=1S/C29H44O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h15-16,19-24,26,32H,7-14H2,1-6H3/t15-,16+,19+,20-,21+,22-,23-,24-,26-,27-,28-,29+/m0/s1", "smiles": "CC[C@H](C)C(=O)O[C@H]1[C@@H](O)C[C@@H]2[C@](C)([C@H](C)C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]13CO3)[C@@H]4C[C@H]5CCO[C@H]5O4"}, {"compound_id": 3234072, "pref_name": "CHLORPHOXIM", "inchikey": "GQKRUMZWUHSLJF-NTCAYCPXSA-N", "inchi": "InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3/b15-12+", "smiles": "CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1Cl"}, {"compound_id": 3455578, "pref_name": "N-(1-(4-BROMOPHENYL)-2-METHYLPROP-1-ENYL)-2-CHLORO-N-(2-METHOXYETHYL)ACETAMIDE", "inchikey": "PYUPADZQOCIEMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19BrClNO2/c1-11(2)15(12-4-6-13(16)7-5-12)18(8-9-20-3)14(19)10-17/h4-7H,8-10H2,1-3H3", "smiles": "COCCN(C(=O)CCl)C(=C(C)C)c1ccc(Br)cc1"}, {"compound_id": 3225320, "pref_name": "N-(2,6-DIMETHYLPHENYL)-N2-ETHENYL-N2-ETHYLGLYCINAMIDE", "inchikey": "TXEIHNNJACYVDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h5,7-9H,1,6,10H2,2-4H3,(H,15,17)", "smiles": "CCN(CC(=O)NC1=C(C)C=CC=C1C)C=C"}, {"compound_id": 3194086, "pref_name": "7-HYDROXY-8-METHYLAZABICYCLO[3.2.1]OCTAN-3-ONE", "inchikey": "UOHSTKWPZWFYTF-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3", "smiles": "O=C1CC2N(C)C(C1)C(O)C2"}, {"compound_id": 2124891, "pref_name": "PARAMETHASONE ACETATE", "inchikey": "HYRKAAMZBDSJFJ-LFDBJOOHSA-N", "inchi": "InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1", "smiles": "CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"}, {"compound_id": 3216712, "pref_name": "2-METHOXY-4-PROPYLCYCLOHEXAN-1-OL", "inchikey": "FLNSLKJOWVMPEE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h8-11H,3-7H2,1-2H3", "smiles": "OC1CCC(CCC)CC1OC"}, {"compound_id": 3252007, "pref_name": "N,N,N',N'-TETRABUTYLPROPANE-1,3-DIAMINE", "inchikey": "GFQVCRLEDYPCAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H42N2/c1-5-9-14-20(15-10-6-2)18-13-19-21(16-11-7-3)17-12-8-4/h5-19H2,1-4H3", "smiles": "CCCCN(CCCC)CCCN(CCCC)CCCC"}, {"compound_id": 3229740, "pref_name": "2,4-DICHLORO-1-(3-CHLOROPROPYL)BENZENE", "inchikey": "AMGIJLLWCLDNJD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9Cl3/c10-5-1-2-7-3-4-8(11)6-9(7)12/h3-4,6H,1-2,5H2", "smiles": "ClC1=CC=C(C(Cl)=C1)CCCCl"}, {"compound_id": 3208187, "pref_name": "7-OCTADECYNE, 2-METHYL-", "inchikey": "WQMKDHREUPHQQE-UHFFFAOYSA-N", "smiles": "CC(C)CCCCC#CCCCCCCCCCC"}, {"compound_id": 3432575, "pref_name": "SULFENTRAZONE", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(NS(=O)(=O)C)c(Cl)cc2Cl"}, {"compound_id": 3443346, "pref_name": "1-[6-CHLORO-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBONYL]-3-(4-NITROPHENYL)THIOUREA", "inchikey": "RRBNOQUJGOQNAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16ClN5O5S/c23-17-10-15-19(14-2-1-7-24-18(14)17)27(8-9-29)11-16(20(15)30)21(31)26-22(34)25-12-3-5-13(6-4-12)28(32)33/h1-7,10-11,29H,8-9H2,(H2,25,26,31,34)", "smiles": "OCCN1C=C(C(=O)NC(=S)Nc2ccc(cc2)[N+](=O)[O-])C(=O)c3cc(Cl)c4ncccc4c13"}, {"compound_id": 3436425, "pref_name": "1,4-BIS(5[HYDRAZINOCARBONYLMETHYLTHIO]-4-P-ETHOXYPHENYL-1,2,4-TRIAZOL-3-YL)BUTANE", "inchikey": "NMAVLLOUPMSXQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H36N10O4S2/c1-3-41-21-13-9-19(10-14-21)37-23(33-35-27(37)43-17-25(39)31-29)7-5-6-8-24-34-36-28(44-18-26(40)32-30)38(24)20-11-15-22(16-12-20)42-4-2/h9-16H,3-8,17-18,29-30H2,1-2H3,(H,31,39)(H,32,40)", "smiles": "CCOc1ccc(cc1)n2c(CCCCc3nnc(SCC(=O)NN)n3c4ccc(OCC)cc4)nnc2SCC(=O)NN"}, {"compound_id": 3250139, "pref_name": "TIRILAZAD MESYLATE", "inchikey": "NTRLSGIBUFLYST-VFTWSTDHSA-N", "inchi": "InChI=1S/C38H52N6O2.CH4O3S.H2O/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44;1-5(2,3)4;/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3;1H3,(H,2,3,4);1H2/t26-,29-,31+,35-,37+,38+;;/m1../s1", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1.CS(=O)(=O)O.O"}, {"compound_id": 3256141, "pref_name": "9-[4-(CHLOROSULPHONYL)-2-SULPHONATOPHENYL]-3,6-BIS(DIETHYLAMINO)XANTHYLIUM", "inchikey": "AVQIKQWZRRIHGJ-UHFFFAOYSA-M", "inchi": "InChI=1/C27H29ClN2O6S2/c1-5-29(6-2)18-9-12-21-24(15-18)36-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(28,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3", "smiles": "O=S(=O)([O-])C=1C=C(C=CC1C=2C=3C=CC(=CC3[O+]=C4C=C(C=CC42)N(CC)CC)N(CC)CC)S(=O)(=O)Cl"}, {"compound_id": 3214802, "pref_name": "CURCUBITURILS", "inchikey": "MSBXTPRURXJCPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H36N24O12/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63/h13-24H,1-12H2", "smiles": "O=C1N2CN3C4C5N(CN6C7C8N(CN9C%10C%11N(CN%12C%13C%14N(CN%15C%16C%17N(CN1C%18C2N%19CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%18C%19=O)C%15=O)C%12=O)C9=O)C6=O)C3=O"}, {"compound_id": 3250001, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-PENTADECAOXAOCTAPENTACONTAN-1-OL", "inchikey": "IXDVBNXMGFASJK-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3452520, "pref_name": "4-(4-(1H-IMIDAZOL-1-YL)PHENYL)-6-(4-BROMOPHENYL)PYRIMIDIN-2-AMINE", "inchikey": "BRDBCVCOHWIIBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14BrN5/c20-15-5-1-13(2-6-15)17-11-18(24-19(21)23-17)14-3-7-16(8-4-14)25-10-9-22-12-25/h1-12H,(H2,21,23,24)", "smiles": "Nc1nc(cc(n1)c2ccc(cc2)n3ccnc3)c4ccc(Br)cc4"}, {"compound_id": 3255007, "pref_name": "7-(DIETHYLAMINO)-1-PHENYLSPIRO[[1]BENZOPYRANO[2,3-C]PYRAZOLE-4(1H),1'(3'H)-ISOBENZOFURAN]-3'-ONE", "inchikey": "VQAMMCDORCXCDR-UHFFFAOYSA-N", "inchi": "InChI=1/C27H23N3O3/c1-3-29(4-2)19-14-15-22-24(16-19)32-25-23(17-28-30(25)18-10-6-5-7-11-18)27(22)21-13-9-8-12-20(21)26(31)33-27/h5-17H,3-4H2,1-2H3", "smiles": "O=C1OC2(C=3C=NN(C=4C=CC=CC4)C3OC5=CC(=CC=C52)N(CC)CC)C=6C=CC=CC16"}, {"compound_id": 3227752, "pref_name": "A-CYCLOPROPYL-4-METHOXYBENZYLAMINE", "inchikey": "IVVASFZJFLBRPG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15NO/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8,11H,2-3,12H2,1H3", "smiles": "O(C1=CC=C(C=C1)C(N)C2CC2)C"}, {"compound_id": 3216151, "pref_name": "DIETHYL 2,2-DIMETHYLGLUTARATE", "inchikey": "QIZQGVMVRZIBBS-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O4/c1-5-14-9(12)7-8-11(3,4)10(13)15-6-2/h5-8H2,1-4H3", "smiles": "O=C(OCC)CCC(C(=O)OCC)(C)C"}, {"compound_id": 3223519, "pref_name": "ACETAMIDE, 2-(DODECYLTHIO)-", "inchikey": "FZFDAJRZDGMCLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H29NOS/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16/h2-13H2,1H3,(H2,15,16)", "smiles": "CCCCCCCCCCCCSCC(=O)N"}, {"compound_id": 3201395, "pref_name": "6-ISOPROPOXY-1H-PURINE", "inchikey": "NXBUZBZGNABKHN-UHFFFAOYSA-N", "inchi": "InChI=1/C8H10N4O/c1-5(2)13-8-6-7(10-3-9-6)11-4-12-8/h3-5H,1-2H3,(H,9,10,11,12)", "smiles": "N=1C=NC=2C1N=CNC2OC(C)C"}, {"compound_id": 3443269, "pref_name": "BENZOIC ACID 4-METHYLPHENYL ESTER", "inchikey": "LLRZUDIHEZXFGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3", "smiles": "Cc1ccc(OC(=O)c2ccccc2)cc1"}, {"compound_id": 3435565, "pref_name": "2-(4-METHOXYPHENYL)-5-(5-(4-NITROPHENYL)FURAN-2-YL)-1,3,4-OXADIAZOLE", "inchikey": "CWRHEDMEGRIEHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13N3O5/c1-25-15-8-4-13(5-9-15)18-20-21-19(27-18)17-11-10-16(26-17)12-2-6-14(7-3-12)22(23)24/h2-11H,1H3", "smiles": "COc1ccc(cc1)c2oc(nn2)c3oc(cc3)c4ccc(cc4)[N+](=O)[O-]"}, {"compound_id": 3441332, "pref_name": "4-CHLORO-2-ETHYL-5-((5-PHENYL-1,3,4-OXADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "YCEVDYNFKDLZLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13ClN4O3/c1-2-20-15(21)13(16)11(8-17-20)22-9-12-18-19-14(23-12)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3", "smiles": "CCN1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3ccccc3"}, {"compound_id": 3197713, "pref_name": "ETHYL (2E,6Z)-DODECA-2,6-DIENOATE", "inchikey": "AASSLPGKTZCKLS-YILALFFRSA-N", "inchi": "InChI=1/C14H24O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h8-9,12-13H,3-7,10-11H2,1-2H3", "smiles": "O=C(OCC)C=CCCC=CCCCCC"}, {"compound_id": 3228955, "pref_name": "FEMOXETINE", "inchikey": "OJSFTALXCYKKFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3", "smiles": "COc1ccc(OCC2CN(C)CCC2c3ccccc3)cc1"}, {"compound_id": 2321968, "pref_name": "LYSERGIDE", "inchikey": "VAYOSLLFUXYJDT-RDTXWAMCSA-N", "inchi": "InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1", "smiles": "CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1"}, {"compound_id": 3439790, "pref_name": "8-(4-BROMOBENZYLOXY)-5,6-DIHYDRO-4HBENZO[F][1,2,4]TRIAZOLO[4,3-A]AZEPINE", "inchikey": "WZZGCHTVZBNYST-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16BrN3O/c19-15-6-4-13(5-7-15)11-23-16-8-9-17-14(10-16)2-1-3-18-21-20-12-22(17)18/h4-10,12H,1-3,11H2", "smiles": "Brc1ccc(COc2ccc3c(CCCc4nncn34)c2)cc1"}, {"compound_id": 3221328, "pref_name": "C.I. PIGMENT YELLOW 13", "inchikey": "QWYLRRUZRFYUOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H34Cl2N6O4/c1-19-7-11-29(21(3)15-19)39-35(47)33(23(5)45)43-41-31-13-9-25(17-27(31)37)26-10-14-32(28(38)18-26)42-44-34(24(6)46)36(48)40-30-12-8-20(2)16-22(30)4/h7-18,33-34H,1-6H3,(H,39,47)(H,40,48)", "smiles": "CC(=O)C(N=Nc1ccc(cc1Cl)-c1ccc(N=NC(C(C)=O)C(=O)Nc2ccc(C)cc2C)c(Cl)c1)C(=O)Nc1ccc(C)cc1C"}, {"compound_id": 3453246, "pref_name": "N-(4-FLUOROBENZYLIDENE)-3-CYCLOHEXYLPROPIONIC ACID HYDRAZIDE", "inchikey": "RFMKLQOFNYLANU-PDGQHHTCSA-N", "inchi": "InChI=1S/C16H21FN2O/c17-15-9-6-14(7-10-15)12-18-19-16(20)11-8-13-4-2-1-3-5-13/h6-7,9-10,12-13H,1-5,8,11H2,(H,19,20)/b18-12-", "smiles": "Fc1ccc(\\C=N/NC(=O)CCC2CCCCC2)cc1"}, {"compound_id": 3445510, "pref_name": "3-(4-CHLOROPHENYL)-5-(2,5-DIHYDROXYPHENYL)-1-PHENYLPYRAZOLE", "inchikey": "CIWXARNBSXBHLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H15ClN2O2/c22-15-8-6-14(7-9-15)19-13-20(18-12-17(25)10-11-21(18)26)24(23-19)16-4-2-1-3-5-16/h1-13,25-26H", "smiles": "Oc1ccc(O)c(c1)c2cc(nn2c3ccccc3)c4ccc(Cl)cc4"}, {"compound_id": 3245034, "pref_name": "1,2-PROPANEDIOL, 3-CHLORO-, DINITRATE", "inchikey": "SUAJWTBTMNHVBZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClN2O6/c4-1-3(12-6(9)10)2-11-5(7)8/h3H,1-2H2", "smiles": "[O-][N+](=O)OCC(CCl)O[N+]([O-])=O"}, {"compound_id": 2124159, "pref_name": "HETACILLIN POTASSIUM", "inchikey": "QRSPJBLLJXVPDD-XFAPPKAWSA-M", "inchi": "InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1", "smiles": "CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-].[K+]"}, {"compound_id": 3429924, "pref_name": "N-(4-BROMO-PHENYL)-4-(3-METHYL-THIOUREIDO)-BENZENESULFONAMIDE ", "inchikey": "ZAACPPYEFAFBIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14BrN3O2S2/c1-16-14(21)17-11-6-8-13(9-7-11)22(19,20)18-12-4-2-10(15)3-5-12/h2-9,18H,1H3,(H2,16,17,21)", "smiles": "CNC(=S)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Br)cc2"}, {"compound_id": 3454679, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((2-(TRIFLUOROMETHYL)PHENOXY)METHYL)PHENYL)ACETAMIDE", "inchikey": "OUUCTMANLLMYNM-XQNSMLJCSA-N", "inchi": "InChI=1S/C18H17F3N2O3/c1-22-17(24)16(23-25-2)13-8-4-3-7-12(13)11-26-15-10-6-5-9-14(15)18(19,20)21/h3-10H,11H2,1-2H3,(H,22,24)/b23-16+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2ccccc2C(F)(F)F"}, {"compound_id": 3223301, "pref_name": "2,2-DIMETHYLPROPIONIC ACID, DECYL ESTER", "inchikey": "OAKPWFOEHKUXBX-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-5-6-7-8-9-10-11-12-13-17-14(16)15(2,3)4/h5-13H2,1-4H3", "smiles": "CCCCCCCCCCOC(=O)C(C)(C)C"}, {"compound_id": 3446386, "pref_name": "N-NITROSO-T(3)-ETHYL-R(2),C(6)-DI-2'-FURYLPIPERIDIN-4-ONE OXIME", "inchikey": "HPWJVRMZILFMMC-ATVHPVEESA-N", "inchi": "InChI=1S/C16H18N2O4/c1-2-11-12(17-20)9-13(14-5-3-7-21-14)18(10-19)16(11)15-6-4-8-22-15/h3-8,10-11,13,16,20H,2,9H2,1H3/b17-12-", "smiles": "CCC1C(N(C=O)C(C/C/1=N/O)c2occc2)c3occc3"}, {"compound_id": 3258408, "pref_name": "QUINOXALINE-2-CARBONYL CHLORIDE", "inchikey": "SOPDQKNXOCUBSR-UHFFFAOYSA-N", "inchi": "InChI=1/C9H5ClN2O/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-5H", "smiles": "O=C(Cl)C1=NC2=CC=CC=C2N=C1"}, {"compound_id": 3195647, "pref_name": "1,4-DIBENZOYLBENZENE", "inchikey": "NPENBPVOAXERED-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O2/c21-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(22)16-9-5-2-6-10-16/h1-14H", "smiles": "O=C(c1ccccc1)c1ccc(cc1)C(=O)c1ccccc1"}, {"compound_id": 3456232, "pref_name": "3-TERT-BUTYLPHENYL DIMETHYLCARBAMATE", "inchikey": "CJXRFEACYKDEKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-13(2,3)10-7-6-8-11(9-10)16-12(15)14(4)5/h6-9H,1-5H3", "smiles": "CN(C)C(=O)Oc1cccc(c1)C(C)(C)C"}, {"compound_id": 3231395, "pref_name": "2,4-DIMETHYLBENZONITRILE", "inchikey": "QLZDTHTXOUOSCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,1-2H3", "smiles": "Cc1ccc(C#N)c(C)c1"}, {"compound_id": 3442159, "pref_name": "METHYL 2-(4-(((6-CHLOROPYRIDIN-3-YL)METHYL)(ETHYL)AMINO)-3-METHYL-5-NITRO-2,3-DIHYDROPYRIMIDIN-1(6H)-YL)-4-METHYLPENTANOATE", "inchikey": "XWLHAKMVIFAWFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30ClN5O4/c1-6-24(11-15-7-8-18(21)22-10-15)19-17(26(28)29)12-25(13-23(19)4)16(9-14(2)3)20(27)30-5/h7-8,10,14,16H,6,9,11-13H2,1-5H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)C(CC(C)C)C(=O)OC)[N+](=O)[O-]"}, {"compound_id": 3250405, "pref_name": "N-ACETYL-4-FLUORO-3-PHENYL-DL-ALANINE", "inchikey": "NRLBRFQYMSTLJK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)", "smiles": "O=C(O)C(NC(=O)C)CC1=CC=C(F)C=C1"}, {"compound_id": 3244216, "pref_name": "N-(1,2-DIPHENYLETHYL)NICOTINAMIDE", "inchikey": "DWODOIKZDGJOPQ-UHFFFAOYSA-N", "inchi": "InChI=1/C20H18N2O/c23-20(18-12-7-13-21-15-18)22-19(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,19H,14H2,(H,22,23)", "smiles": "O=C(NC(C=1C=CC=CC1)CC=2C=CC=CC2)C=3C=NC=CC3"}, {"compound_id": 3224126, "pref_name": "OLEANDOMYCIN", "inchikey": "RZPAKFUAFGMUPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3", "smiles": "COC1CC(OC2C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)CC3(CO3)C(=O)C(C)C(O)C(C)C(C)OC(=O)C2C)OC(C)C1O"}, {"compound_id": 3254498, "pref_name": "FORMIC ACID, PHENYLMETHYL ESTER", "inchikey": "UYWQUFXKFGHYNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2", "smiles": "O=COCc1ccccc1"}, {"compound_id": 3222057, "pref_name": "3-CHLORO-1,2-BENZISOTHIAZOLE", "inchikey": "BCPVKLRBQLRWDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4ClNS/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H", "smiles": "Clc1nsc2ccccc12"}, {"compound_id": 3201668, "pref_name": "DAZIDAMINE", "inchikey": "VPMZGRVNLHDREW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3S/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)20-22(19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3", "smiles": "CN(C)CCCSc1n(Cc2ccccc2)nc3ccccc13"}, {"compound_id": 2319066, "pref_name": "OXYCODONE TEREPHTHALATE", "inchikey": "BTEYIHUKHHAVAN-KDKWOIFOSA-N", "inchi": "InChI=1S/2C18H21NO4.C8H6O4/c2*1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*3-4,13,16,21H,5-9H2,1-2H3;1-4H,(H,9,10)(H,11,12)/t2*13-,16+,17+,18-;/m11./s1", "smiles": "COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)c1ccc(C(=O)O)cc1"}, {"compound_id": 3205759, "pref_name": "SODIUM ISOTRIDECYL SULPHATE", "inchikey": "HRQLTGOBEVLWIH-UHFFFAOYSA-M", "inchi": "InChI=1S/C13H28O4S/c1-13(2)11-9-7-5-3-4-6-8-10-12-17-18(14,15)16/h13H,3-12H2,1-2H3,(H,14,15,16)", "smiles": "[Na+].CC(C)CCCCCCCCCCOS(=O)(=O)[O-]"}, {"compound_id": 3453914, "pref_name": "METHYL 2-(3-((4-CHLOROPHENOXY)METHYL)PHENYL)-2-METHOXYACETATE", "inchikey": "FDXXDMHLNFJAKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17ClO4/c1-20-16(17(19)21-2)13-5-3-4-12(10-13)11-22-15-8-6-14(18)7-9-15/h3-10,16H,11H2,1-2H3", "smiles": "COC(C(=O)OC)c1cccc(COc2ccc(Cl)cc2)c1"}, {"compound_id": 3193431, "pref_name": "1,1',1''-(1,1,3-TRIMETHYL-5-METHYLENEPENTANE-1,3,5-TRIYL)TRIBENZENE", "inchikey": "OAMAKKTXAPRVDG-UHFFFAOYSA-N", "inchi": "InChI=1/C27H30/c1-22(23-14-8-5-9-15-23)20-27(4,25-18-12-7-13-19-25)21-26(2,3)24-16-10-6-11-17-24/h5-19H,1,20-21H2,2-4H3", "smiles": "C=C(C=1C=CC=CC1)CC(C=2C=CC=CC2)(C)CC(C=3C=CC=CC3)(C)C"}, {"compound_id": 3210641, "pref_name": "2,4-DIMETHYL-1-HEPTENE", "inchikey": "CZGAOHSMVSIJJZ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18/c1-5-6-9(4)7-8(2)3/h9H,2,5-7H2,1,3-4H3", "smiles": "CCCC(C)CC(C)=C"}, {"compound_id": 3245493, "pref_name": "2-METHYLNONAN-3-ONE", "inchikey": "OPZBFCHDGBPBRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-4-5-6-7-8-10(11)9(2)3/h9H,4-8H2,1-3H3", "smiles": "CCCCCCC(=O)C(C)C"}, {"compound_id": 3433074, "pref_name": "2,6-DIFLUORO-N-(4-(5-(4-FLUOROPHENYL)-4,5-DIHYDROISOXAZOL-3-YL)PHENYLCARBAMOYL)BENZAMIDE", "inchikey": "MTYPXNULIDDLQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16F3N3O3/c24-15-8-4-14(5-9-15)20-12-19(29-32-20)13-6-10-16(11-7-13)27-23(31)28-22(30)21-17(25)2-1-3-18(21)26/h1-11,20H,12H2,(H2,27,28,30,31)", "smiles": "Fc1ccc(cc1)C2CC(=NO2)c3ccc(NC(=O)NC(=O)c4c(F)cccc4F)cc3"}, {"compound_id": 3431452, "pref_name": "1-(2-HYDROXY-3-(4-PHENYLPIPERAZIN-1-YL)PROPYL)PYRROLIDIN-2-ONE", "inchikey": "AFBKGQPVUQUMRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25N3O2/c21-16(14-20-8-4-7-17(20)22)13-18-9-11-19(12-10-18)15-5-2-1-3-6-15/h1-3,5-6,16,21H,4,7-14H2", "smiles": "OC(CN1CCN(CC1)c2ccccc2)CN3CCCC3=O"}, {"compound_id": 3233808, "pref_name": "4-(2-BROMO-5-CYCLOHEXYL-3-HYDROXY-1-PENTEN-1-YL)HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-2,5-DIOL", "inchikey": "VUGKYGPJUXNQSS-UHFFFAOYSA-N", "inchi": "InChI=1/C18H29BrO4/c19-14(15(20)7-6-11-4-2-1-3-5-11)8-12-13-9-18(22)23-17(13)10-16(12)21/h8,11-13,15-18,20-22H,1-7,9-10H2", "smiles": "BrC(=CC1C(O)CC2OC(O)CC21)C(O)CCC3CCCCC3"}, {"compound_id": 2126234, "pref_name": "CHLORPHENIRAMINE", "inchikey": "SOYKEARSMXGVTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3", "smiles": "CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1"}, {"compound_id": 3445335, "pref_name": "2-(3-METHYL-2-(PHENOXYMETHYL)BENZOFURAN-4-YLOXY)-N-(PYRIDIN-3-YLMETHYL)ETHANAMINE", "inchikey": "VFVCQCZZZCJETE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H24N2O3/c1-18-23(17-28-20-8-3-2-4-9-20)29-22-11-5-10-21(24(18)22)27-14-13-26-16-19-7-6-12-25-15-19/h2-12,15,26H,13-14,16-17H2,1H3", "smiles": "Cc1c(COc2ccccc2)oc3cccc(OCCNCc4cccnc4)c13"}, {"compound_id": 3442993, "pref_name": "1-CYCLOBUTYL-4-OXO-7-(PIPERAZIN-1-YL)-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "FHICEXJSOWAOJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N3O3/c22-17-14-5-4-13(20-8-6-19-7-9-20)10-16(14)21(12-2-1-3-12)11-15(17)18(23)24/h4-5,10-12,19H,1-3,6-9H2,(H,23,24)", "smiles": "OC(=O)C1=CN(C2CCC2)c3cc(ccc3C1=O)N4CCNCC4"}, {"compound_id": 3245711, "pref_name": "1,3-DITHIOLE-2-THIONE", "inchikey": "WYKJWNVWJOKVQP-UHFFFAOYSA-N", "inchi": "InChI=1/C3H2S3/c4-3-5-1-2-6-3/h1-2H", "smiles": "S=C1SC=CS1"}, {"compound_id": 3447999, "pref_name": "2,2-DICHLORO-N-(2-(5-CHLOROTHIOPHEN-3-YL)ETHYL)-1,3,3-TRIMETHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "WTEFQIHPKLSIOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16Cl3NOS/c1-11(2)12(3,13(11,15)16)10(18)17-5-4-8-6-9(14)19-7-8/h6-7H,4-5H2,1-3H3,(H,17,18)", "smiles": "CC1(C)C(Cl)(Cl)C1(C)C(=O)NCCc2csc(Cl)c2"}, {"compound_id": 3447776, "pref_name": "(6AR,7S,10AS)-METHYL 7,10A-DIMETHYL-2-OXO-4,6,6A,7,8,9,10,10A-OCTAHYDRO-2H-BENZO[F]ISOCHROMENE-7-CARBOXYLATE", "inchikey": "XFNUWBUOHKXGNP-XYPHTWIQSA-N", "inchi": "InChI=1S/C17H22O4/c1-16-7-4-8-17(2,15(19)20-3)13(16)6-5-11-10-21-14(18)9-12(11)16/h5,9,13H,4,6-8,10H2,1-3H3/t13-,16-,17+/m1/s1", "smiles": "COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC=C3COC(=O)C=C23"}, {"compound_id": 3431085, "pref_name": "(S)-2-METHYL-1-(3-MORPHOLINOPHENYL)PROPAN-1-AMINE", "inchikey": "CWUIPIXTQOQATR-AWEZNQCLSA-N", "inchi": "InChI=1S/C14H22N2O/c1-11(2)14(15)12-4-3-5-13(10-12)16-6-8-17-9-7-16/h3-5,10-11,14H,6-9,15H2,1-2H3/t14-/m0/s1", "smiles": "CC(C)[C@H](N)c1cccc(c1)N2CCOCC2"}, {"compound_id": 3426870, "pref_name": "RAC-N3-(3-(4,4-DIPHENYLPIPERIDIN-1-YL)PROPYL)-N5,2,6-TRIMETHYL-4-(4-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE ", "inchikey": "YMSCVVXGMWMEMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H41N5O4/c1-25-31(34(42)37-3)33(27-15-17-30(18-16-27)41(44)45)32(26(2)39-25)35(43)38-21-10-22-40-23-19-36(20-24-40,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-18,33,39H,10,19-24H2,1-3H3,(H,37,42)(H,38,43)", "smiles": "CNC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C"}, {"compound_id": 3209207, "pref_name": "METHYL (E,E)-HEXA-2,4-DIENOATE", "inchikey": "KWKVAGQCDSHWFK-VNKDHWASSA-N", "inchi": "InChI=1/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3", "smiles": "O=C(OC)C=CC=CC"}, {"compound_id": 3451936, "pref_name": "1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-8-METHOXY-7-[3-METHYL-4-((5-NITROFURAN-2-YL)METHYL)PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID", "inchikey": "OWBHVZACGPGDEZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H25FN4O7/c1-13-10-27(8-7-26(13)11-15-5-6-19(36-15)29(33)34)21-18(25)9-16-20(23(21)35-2)28(14-3-4-14)12-17(22(16)30)24(31)32/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,31,32)", "smiles": "COc1c(N2CCN(Cc3oc(cc3)[N+](=O)[O-])C(C)C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(=O)O"}, {"compound_id": 3238669, "pref_name": "4-OXO-4H-PYRAN-2,6-DICARBOXYLIC ACID", "inchikey": "PBAYDYUZOSNJGU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)", "smiles": "O=C(O)C=1OC(=CC(=O)C1)C(=O)O"}, {"compound_id": 3249025, "pref_name": "N-AC-DFEC-SO", "inchikey": "FNTSAOIDRZFDOF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12F5NO5S/c1-4(16)15-5(8(17)18)2-21(19)9(13,14)6(7(11)12)20-3-10/h5-7H,2-3H2,1H3,(H,15,16)(H,17,18)", "smiles": "CC(=NC(CS(=O)C(C(C(F)F)OCF)(F)F)C(=O)O)O"}, {"compound_id": 3453514, "pref_name": "(5S,7R,8S,9R)-8,9-DIHYDROXY-7-(HYDROXYMETHYL)-2-THIOXO-6-OXA-1,3-DIAZASPIRO[4.4]NONAN-4-ONE", "inchikey": "SZGKBFNECPDCCH-GTBMBKLPSA-N", "inchi": "InChI=1S/C7H10N2O5S/c10-1-2-3(11)4(12)7(14-2)5(13)8-6(15)9-7/h2-4,10-12H,1H2,(H2,8,9,13,15)/t2-,3-,4-,7+/m1/s1", "smiles": "OC[C@H]1O[C@@]2(NC(=S)NC2=O)[C@H](O)[C@@H]1O"}, {"compound_id": 3228075, "pref_name": "(3AA,4\u00df,5A,7\u00df,7AA)-OCTAHYDRO-4,7-METHANO-1H-INDENE-5-METHANOL", "inchikey": "HSPRVWPULGKMRC-SAVGLBRCSA-N", "inchi": "InChI=1/C11H18O/c12-6-8-4-7-5-11(8)10-3-1-2-9(7)10/h7-12H,1-6H2", "smiles": "OC[C@H]1C[C@@H]2C[C@H]1[C@H]3CCC[C@@H]23"}, {"compound_id": 3205617, "pref_name": "(P-DODECYLBENZYL)DIMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE", "inchikey": "ZMTPVMXQYQBZQJ-UHFFFAOYSA-M", "inchi": "InChI=1/C27H46NO2.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-25-17-19-26(20-18-25)23-28(4,5)21-22-30-27(29)24(2)3;/h17-20H,2,6-16,21-23H2,1,3-5H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC[N+](C)(C)CC1=CC=C(C=C1)CCCCCCCCCCCC)C(=C)C"}, {"compound_id": 3454634, "pref_name": "FLUMIPROPYN", "inchikey": "ONNQFZOZHDEENE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15ClFNO3/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23/h1,8-10H,4-7H2,2H3", "smiles": "CC(Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C#C"}, {"compound_id": 3453043, "pref_name": "2-(4-BROMOPHENYL)-1-METHYL-3-PHENYL-3,4-DIHYDRO-1HBENZO[E][1,2,4]TRIAZEPIN-5(2H)-ONE", "inchikey": "UWLPFYFVDIOLHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18BrN3O/c1-24-19-10-6-5-9-18(19)20(26)23-25(17-7-3-2-4-8-17)21(24)15-11-13-16(22)14-12-15/h2-14,21H,1H3,(H,23,26)", "smiles": "CN1C(N(NC(=O)c2ccccc12)c3ccccc3)c4ccc(Br)cc4"}, {"compound_id": 3242113, "pref_name": "1-CHLORO-3-(DODECYLOXY)PROPAN-2-OL", "inchikey": "BYAAUZDTUKVBDS-UHFFFAOYSA-N", "inchi": "InChI=1/C15H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15,17H,2-14H2,1H3", "smiles": "ClCC(O)COCCCCCCCCCCCC"}, {"compound_id": 3238118, "pref_name": "1H-NAPHTH[2,3-F]ISOINDOLE-1,5,10-TRIONE, 4,11-DIAMINO-2,3-DIHYDRO-3-IMINO-2-(3-METHOXYPROPYL)-", "inchikey": "ZCMWRFQVYXHUQN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18N4O4/c1-28-8-4-7-24-19(23)13-14(20(24)27)16(22)12-11(15(13)21)17(25)9-5-2-3-6-10(9)18(12)26/h2-3,5-6,23H,4,7-8,21-22H2,1H3/b23-19-", "smiles": "COCCCn1c(=N)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O"}, {"compound_id": 3436273, "pref_name": "2-METHOXY-4-[3-(PYRAZIN-2-YL)-[1,2,4]OXADIAZOL-5-YL]-PHENOL", "inchikey": "HPXQLBGBSBONAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O3/c1-19-11-6-8(2-3-10(11)18)13-16-12(17-20-13)9-7-14-4-5-15-9/h2-7,18H,1H3", "smiles": "COc1cc(ccc1O)c2onc(n2)c3cnccn3"}, {"compound_id": 3210290, "pref_name": "3-TERT-BUTYLANILINE", "inchikey": "DPKTVUKEPNBABS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15N/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,11H2,1-3H3", "smiles": "CC(C)(C)c1cc(N)ccc1"}, {"compound_id": 3202275, "pref_name": "L-IDOSE", "inchikey": "GZCGUPFRVQAUEE-UNTFVMJOSA-N", "inchi": "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2", "smiles": "OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O"}, {"compound_id": 3232825, "pref_name": "THIOCYANIC ACID, 2-AMINO-5-NITROPHENYL ESTER", "inchikey": "WDFILKFJEJDOEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5N3O2S/c8-4-13-7-3-5(10(11)12)1-2-6(7)9/h1-3H,9H2", "smiles": "Nc1c(SC#N)cc(cc1)[N+](=O)[O-]"}, {"compound_id": 3205929, "pref_name": "DISODIUM 1-AMINO-9,10-DIHYDRO-4-[[4-[(METHYLAMINO)METHYL]-2-SULPHONATOPHENYL]AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "JUMQRWRPQINKPI-UHFFFAOYSA-L", "inchi": "InChI=1/C22H19N3O8S2.2Na/c1-24-10-11-6-7-14(16(8-11)34(28,29)30)25-15-9-17(35(31,32)33)20(23)19-18(15)21(26)12-4-2-3-5-13(12)22(19)27;;/h2-9,24-25H,10,23H2,1H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(C=C4S(=O)(=O)[O-])CNC)=C13)S(=O)(=O)[O-]"}, {"compound_id": 3245886, "pref_name": "BENZOIC ACID, 2-AMINO-6-NITRO-", "inchikey": "GGKYLHNARFFORH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2O4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,8H2,(H,10,11)", "smiles": "Nc1c(C(=O)O)c(ccc1)[N+](=O)[O-]"}, {"compound_id": 3439675, "pref_name": "(Z)-5-((3-(4-BROMOPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)METHYLENE)THIAZOLIDINE-2,4-DIONE", "inchikey": "UBCLNWHGOWBBSI-YBEGLDIGSA-N", "inchi": "InChI=1S/C19H12BrN3O2S/c20-14-8-6-12(7-9-14)17-13(10-16-18(24)21-19(25)26-16)11-23(22-17)15-4-2-1-3-5-15/h1-11H,(H,21,24,25)/b16-10-", "smiles": "Brc1ccc(cc1)c2nn(cc2\\C=C\\3/SC(=O)NC3=O)c4ccccc4"}, {"compound_id": 3215087, "pref_name": "SECURININE", "inchikey": "SWZMSZQQJRKFBP-VUDPYIQVSA-N", "inchi": "InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11+,13?/m0/s1", "smiles": "O[N+]([O-])=O.O=C1OC23C[C@H](C=CC2=C1)N4CCCC[C@H]34"}, {"compound_id": 3232862, "pref_name": "2-[[(4-HYDROXYPHENYL)AZO]PHENYL]BENZOIC ACID", "inchikey": "FCFAMZCFGQVAIR-UHFFFAOYSA-N", "inchi": "InChI=1/C19H14N2O3/c22-14-11-9-13(10-12-14)20-21-18-8-4-3-6-16(18)15-5-1-2-7-17(15)19(23)24/h1-12,22H,(H,23,24)", "smiles": "O=C(O)C=1C=CC=CC1C=2C=CC=CC2N=NC3=CC=C(O)C=C3"}, {"compound_id": 3222970, "pref_name": "BENZOTHIAZOLE, 5-CHLORO-2-METHYL-", "inchikey": "XCALAYIRFYALSX-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3", "smiles": "Cc1nc2c(s1)ccc(Cl)c2"}, {"compound_id": 3432786, "pref_name": "SID498321 ", "inchikey": "KAMRNYCNWDARJA-CMDGGOBGSA-N", "inchi": "InChI=1S/C15H12O3/c16-13-6-3-5-12(10-13)15(18)9-8-11-4-1-2-7-14(11)17/h1-10,16-17H/b9-8+", "smiles": "Oc1cccc(c1)C(=O)\\C=C\\c2ccccc2O"}, {"compound_id": 3456841, "pref_name": "2-AMINO-6-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)BENZOIC ACID", "inchikey": "IGCRALGSUJBBKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N3O5/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,14H2,1-2H3,(H,17,18)", "smiles": "COc1cc(OC)nc(Oc2cccc(N)c2C(=O)O)n1"}, {"compound_id": 3228264, "pref_name": "PHENOL, 4-(9H-CARBAZOL-3-YLAMINO)-", "inchikey": "STRAHSCTRLRZNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O/c21-14-8-5-12(6-9-14)19-13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18/h1-11,19-21H", "smiles": "Oc1ccc(Nc2ccc3[nH]c4c(cccc4)c3c2)cc1"}, {"compound_id": 3195951, "pref_name": "5-CHLORO-2-[(2,2,2-TRIFLUOROETHYL)AMINO]BENZOPHENONE", "inchikey": "MKBQTVZIYPYTSC-UHFFFAOYSA-N", "inchi": "InChI=1/C15H11ClF3NO/c16-11-6-7-13(20-9-15(17,18)19)12(8-11)14(21)10-4-2-1-3-5-10/h1-8,20H,9H2", "smiles": "O=C(C=1C=CC=CC1)C2=CC(Cl)=CC=C2NCC(F)(F)F"}, {"compound_id": 2124944, "pref_name": "PENTOXIFYLLINE", "inchikey": "BYPFEZZEUUWMEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3", "smiles": "CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O"}, {"compound_id": 3199512, "pref_name": "CYCLOPROTHRIN", "inchikey": "CGTWCAVZZBLHQH-UHFFFAOYNA-N", "inchi": "InChI=1S/C26H21Cl2NO4/c1-2-31-20-13-11-19(12-14-20)25(17-26(25,27)28)24(30)33-23(16-29)18-7-6-10-22(15-18)32-21-8-4-3-5-9-21/h3-15,23H,2,17H2,1H3/t23-,25+/m0/s1", "smiles": "CCOc1ccc(cc1)C1(CC1(Cl)Cl)C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1"}, {"compound_id": 3216606, "pref_name": "CLINOFIBRATE", "inchikey": "BMOVQUBVGICXQN-MKPDMIMOSA-N", "inchi": "InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)/t26-,27+", "smiles": "CC[C@](C)(Oc1ccc(C2(c3ccc(O[C@](C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O"}, {"compound_id": 3206246, "pref_name": "ETHYL 2-[[2-[(2-ETHYLHEXYL)OXY]ETHYLIDENE]AMINO]BENZOATE", "inchikey": "CEAWCPLOWUCLGI-UHFFFAOYSA-N", "inchi": "InChI=1/C19H29NO3/c1-4-7-10-16(5-2)15-22-14-13-20-18-12-9-8-11-17(18)19(21)23-6-3/h8-9,11-13,16H,4-7,10,14-15H2,1-3H3", "smiles": "O=C(OCC)C=1C=CC=CC1N=CCOCC(CC)CCCC"}, {"compound_id": 3434643, "pref_name": "(13AS,14S)-14-(BUTYLAMINO)-3,6,7-TRIMETHOXY-12,13,13A,14-TETRAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-11(9H)-ONE", "inchikey": "AOQHSNORNSQRRV-WXVAWEFUSA-N", "inchi": "InChI=1S/C27H32N2O4/c1-5-6-11-28-27-22-9-10-25(30)29(22)15-21-20-14-24(33-4)23(32-3)13-19(20)18-12-16(31-2)7-8-17(18)26(21)27/h7-8,12-14,22,27-28H,5-6,9-11,15H2,1-4H3/t22-,27+/m0/s1", "smiles": "CCCCN[C@@H]1[C@@H]2CCC(=O)N2Cc3c1c4ccc(OC)cc4c5cc(OC)c(OC)cc35"}, {"compound_id": 3197566, "pref_name": "5,5'-METHYLENEDIANTHRANILIC ACID", "inchikey": "QRUWUSOUUMPANJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2O4/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21)", "smiles": "Nc1ccc(Cc2cc(C(=O)O)c(N)cc2)cc1C(=O)O"}, {"compound_id": 3245627, "pref_name": "(P-CHLOROBENZYL)DIMETHYL[3-[(1-OXOOCTADECYL)AMINO]PROPYL]AMMONIUM CHLORIDE", "inchikey": "QXOXRMVPVOLDFY-UHFFFAOYSA-N", "inchi": "InChI=1/C30H53ClN2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(34)32-25-19-26-33(2,3)27-28-21-23-29(31)24-22-28;/h21-24H,4-20,25-27H2,1-3H3;1H", "smiles": "[Cl-].O=C(NCCC[N+](C)(C)CC1=CC=C(Cl)C=C1)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3201502, "pref_name": "BENZENAMINE, 2-(TETRADECYLOXY)-", "inchikey": "IXZBAJOADDIGIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-22-20-17-14-13-16-19(20)21/h13-14,16-17H,2-12,15,18,21H2,1H3", "smiles": "CCCCCCCCCCCCCCOc1c(N)cccc1"}, {"compound_id": 3241623, "pref_name": "DISULON", "inchikey": "GCQZFVAHUZIDRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13N3O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)", "smiles": "c1cc(ccc1N)S(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N"}, {"compound_id": 3253439, "pref_name": "N-[2-AMINO-4-(1,4,5,6-TETRAHYDRO-4-METHYL-6-OXO-3-PYRIDAZINYL)PHENYL]-4-METHOXY-BENZAMIDE", "inchikey": "WJMJXFIZZSXKST-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N4O3/c1-11-9-17(24)22-23-18(11)13-5-8-16(15(20)10-13)21-19(25)12-3-6-14(26-2)7-4-12/h3-8,10-11H,9,20H2,1-2H3,(H,21,25)(H,22,24)", "smiles": "COc1ccc(cc1)C(=O)Nc1ccc(cc1N)C1=NNC(=O)CC1C"}, {"compound_id": 3441258, "pref_name": "2-(4-CHLORO-2-FLUORO-5-PROPOXYPHENYL)-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "AVZIGBDJQGNNJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19ClFNO2/c1-2-7-22-16-9-15(14(19)8-13(16)18)20-10-11-5-3-4-6-12(11)17(20)21/h8-9H,2-7,10H2,1H3", "smiles": "CCCOc1cc(N2CC3=C(CCCC3)C2=O)c(F)cc1Cl"}, {"compound_id": 3442883, "pref_name": "7-ETHOXY-3,4-DIHYDROBENZO[F][1,4]OXAZEPIN-5(2H)-ONE", "inchikey": "SWMQFNWPOYUYRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13NO3/c1-2-14-8-3-4-10-9(7-8)11(13)12-5-6-15-10/h3-4,7H,2,5-6H2,1H3,(H,12,13)", "smiles": "CCOc1ccc2OCCNC(=O)c2c1"}, {"compound_id": 3434572, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-PHENYLETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "WYPSOAQSKZDTGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H27FN4O2S/c1-16-13-14-20(15-21(16)26)30(25(32)22-17(2)33-29-28-22)23(18-9-5-3-6-10-18)24(31)27-19-11-7-4-8-12-19/h3,5-6,9-10,13-15,19,23H,4,7-8,11-12H2,1-2H3,(H,27,31)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3ccccc3)C(=O)c4nnsc4C"}, {"compound_id": 3249681, "pref_name": "1,1,2,2-TETRAFLUORO-1-METHOXYETHANE", "inchikey": "YQQHEHMVPLLOKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4F4O/c1-8-3(6,7)2(4)5/h2H,1H3", "smiles": "COC(F)(F)C(F)F"}, {"compound_id": 3443430, "pref_name": "(E)-6-(BENZO[D][1,3]DIOXOL-5-YL)-4-OXO-HEX-5-ENOIC ACID", "inchikey": "SDPNHPWNIWGYTO-HNQUOIGGSA-N", "inchi": "InChI=1S/C13H12O5/c14-10(4-6-13(15)16)3-1-9-2-5-11-12(7-9)18-8-17-11/h1-3,5,7H,4,6,8H2,(H,15,16)/b3-1+", "smiles": "OC(=O)CCC(=O)\\C=C\\c1ccc2OCOc2c1"}, {"compound_id": 3249562, "pref_name": "SODIUM 2-ETHYLHEXANESULPHONATE", "inchikey": "KNOGXLBAOQDKTG-UHFFFAOYSA-M", "inchi": "InChI=1/C8H18O3S.Na/c1-3-5-6-8(4-2)7-12(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])CC(CC)CCCC"}, {"compound_id": 3215861, "pref_name": "2-CHLORO-5-(4-CHLOROPHENOXY)-4-DIMETHYLAMINOANILINE", "inchikey": "VVCPHTYRZMNORC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Cl2N2O/c1-18(2)13-7-11(16)12(17)8-14(13)19-10-5-3-9(15)4-6-10/h3-8H,17H2,1-2H3", "smiles": "CN(C)c1cc(Cl)c(N)cc1Oc1ccc(Cl)cc1"}, {"compound_id": 3460480, "pref_name": "N1,N2-BIS-[4-(1-PIPERIDINYL)-2-BUTYNYL]PHTHALAMIDE", "inchikey": "QYYOYSLDSMLYCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34N4O2/c31-25(27-15-5-11-21-29-17-7-1-8-18-29)23-13-3-4-14-24(23)26(32)28-16-6-12-22-30-19-9-2-10-20-30/h3-4,13-14H,1-2,7-10,15-22H2,(H,27,31)(H,28,32)", "smiles": "O=C(NCC#CCN1CCCCC1)c2ccccc2C(=O)NCC#CCN3CCCCC3"}, {"compound_id": 3460870, "pref_name": "TRANS-[3-(1,3-BENZODIOXOL-5-YL)PROP-2-EN-1-YLIDENE]-6-ETHOXY-1,3-BENZOTHIAZOL-2-AMINE", "inchikey": "WNHGBYKSMAWIRR-LHWUAALPSA-N", "inchi": "InChI=1S/C19H16N2O3S/c1-2-22-14-6-7-15-18(11-14)25-19(21-15)20-9-3-4-13-5-8-16-17(10-13)24-12-23-16/h3-11H,2,12H2,1H3/b4-3+,20-9+", "smiles": "CCOc1ccc2nc(\\N=C\\C=C\\c3ccc4OCOc4c3)sc2c1"}, {"compound_id": 3257213, "pref_name": "2,2-DIMETHYLPROPANE-1,3-DIYL DIPROPIONATE", "inchikey": "XVNRPMYATPUZQL-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O4/c1-5-9(12)14-7-11(3,4)8-15-10(13)6-2/h5-8H2,1-4H3", "smiles": "O=C(OCC(C)(C)COC(=O)CC)CC"}, {"compound_id": 3437135, "pref_name": "1-MORPHOLINO-2-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)ETHANONE", "inchikey": "RSNDTENVLJGVEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N4O3S/c18-11(17-4-6-19-7-5-17)9-21-13-16-15-12(20-13)10-2-1-3-14-8-10/h1-3,8H,4-7,9H2", "smiles": "O=C(CSc1oc(nn1)c2cccnc2)N3CCOCC3"}, {"compound_id": 3257549, "pref_name": "N-(TRIMETHYLSILYL)ACETAMIDE", "inchikey": "LWFWUJCJKPUZLV-UHFFFAOYSA-N", "inchi": "InChI=1/C5H13NOSi/c1-5(7)6-8(2,3)4/h1-4H3,(H,6,7)", "smiles": "O=C(N[Si](C)(C)C)C"}, {"compound_id": 3212926, "pref_name": "2-ACETYL-10-PROPIONYL-10H-PHENOTHIAZINE", "inchikey": "XMNZNKBUXUDDDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15NO2S/c1-3-17(20)18-13-6-4-5-7-15(13)21-16-9-8-12(11(2)19)10-14(16)18/h4-10H,3H2,1-2H3", "smiles": "CCC(=O)N1c2ccccc2Sc2ccc(cc12)C(=O)C"}, {"compound_id": 3206775, "pref_name": "N-(TERT-BUTOXYCARBONYL)-4-NITRO-3-PHENYL-L-ALANYL-L-PROLINAMIDE", "inchikey": "HDOWWXJOIAEGEC-GJZGRUSLSA-N", "inchi": "InChI=1S/C19H26N4O6/c1-19(2,3)29-18(26)21-14(11-12-6-8-13(9-7-12)23(27)28)17(25)22-10-4-5-15(22)16(20)24/h6-9,14-15H,4-5,10-11H2,1-3H3,(H2,20,24)(H,21,26)/t14-,15-/m0/s1", "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(cc1)[N+](=O)[O-])C(=O)N1CCCC1C(=O)N"}, {"compound_id": 3252749, "pref_name": "7-TERT-BUTOXYBICYCLO(2.2.1)HEPTA-2,5-DIENE", "inchikey": "PTTSCAGWOHYHDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O/c1-11(2,3)12-10-8-4-5-9(10)7-6-8/h4-10H,1-3H3/t8-,9+,10-", "smiles": "CC(C)(C)OC1C2C=CC1C=C2"}, {"compound_id": 3231980, "pref_name": "DIDECYL PHTHALATE", "inchikey": "PGIBJVOPLXHHGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC"}, {"compound_id": 3220651, "pref_name": "IRON ORTHOPHOSPHATE", "inchikey": "WBJZTOZJJYAKHQ-UHFFFAOYSA-K", "inchi": "InChI=1S/Fe.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3", "smiles": "[Fe+3].[O-]P([O-])([O-])=O"}, {"compound_id": 3261574, "pref_name": "2(3H)-BENZOFURANONE, 3-[2-(ACETYLOXY)-5-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-5-(1,1,3,3-TETRAMETHYLBUTYL)-", "inchikey": "UHPDROGOQWZCNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H44O4/c1-20(33)35-25-14-12-21(31(8,9)18-29(2,3)4)16-23(25)27-24-17-22(13-15-26(24)36-28(27)34)32(10,11)19-30(5,6)7/h12-17,27H,18-19H2,1-11H3", "smiles": "CC(=O)Oc1ccc(cc1C1C(=O)Oc2ccc(cc12)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C"}, {"compound_id": 3204040, "pref_name": "TRIACETYLGUANOSINE", "inchikey": "ULXDFYDZZFYGIY-SDBHATRESA-N", "inchi": "InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)/t9-,11-,12+,15+/m0/s1", "smiles": "CC(=O)OCC1OC(C(OC(=O)C)C1OC(=O)C)n1cnc2c1[nH]c(N)nc2=O"}, {"compound_id": 3216761, "pref_name": "DIPROLEANDOMYCIN", "inchikey": "HYQJLIGADHPYIR-DRZFIUGDSA-N", "inchi": "InChI=1S/C41H69NO14/c1-14-30(43)53-35-22(5)26(9)52-39(47)25(8)36(55-32-17-29(48-13)37(27(10)51-32)54-31(44)15-2)23(6)34(20(3)18-41(19-49-41)38(46)24(35)7)56-40-33(45)28(42(11)12)16-21(4)50-40/h20-29,32-37,40,45H,14-19H2,1-13H3/t20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,32-,33+,34-,35-,36-,37-,40-,41-/m0/s1", "smiles": "CCC(=O)O[C@H]1[C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@H](C[C@]2(CO2)C(=O)[C@@H]1C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)CC)OC)C)C)C"}, {"compound_id": 3214914, "pref_name": "4,5-DICHLORO-2-(2,4-DICHLOROPHENOXY)ANILINE", "inchikey": "MXRQOWDVBFCQFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7Cl4NO/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H,17H2", "smiles": "Nc1cc(Cl)c(Cl)cc1Oc1ccc(Cl)cc1Cl"}, {"compound_id": 2320479, "pref_name": "CHF4227", "inchikey": "ZUDXUNPSRMREOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H33NO4/c1-33-25-12-7-23(8-13-25)29-21-35-30-20-24(32)9-14-27(30)28(29)19-22-5-10-26(11-6-22)34-18-17-31-15-3-2-4-16-31/h5-14,20,32H,2-4,15-19,21H2,1H3", "smiles": "COc1ccc(C2=C(Cc3ccc(OCCN4CCCCC4)cc3)c3ccc(O)cc3OC2)cc1"}, {"compound_id": 3217634, "pref_name": "ERGOCRISTAM", "inchikey": "KMDKLWZQLMBIBS-HVWSGMRBSA-N", "inchi": "InChI=1S/C35H39N5O4/c1-20(2)31(35(44)40-29(15-21-9-5-4-6-10-21)33(42)39-14-8-13-27(39)34(40)43)37-32(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-28(25)38(3)19-23/h4-7,9-12,16,18,20,23,27-29,31,36H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28-,29+,31+/m1/s1", "smiles": "CC(C)[C@@H](C(=O)N1[C@H](C(=O)N2CCC[C@@H]2C1=O)CC3=CC=CC=C3)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C"}, {"compound_id": 3447685, "pref_name": "TRANS-2-(4-CHLOROBENZYL)-1-(1H-1,2,4-TRIAZOL-1-YLMETHYL)CYCLOPENTANOL", "inchikey": "QEEHVPIONMGPLD-ZFWWWQNUSA-N", "inchi": "InChI=1S/C15H18ClN3O/c16-14-5-3-12(4-6-14)8-13-2-1-7-15(13,20)9-19-11-17-10-18-19/h3-6,10-11,13,20H,1-2,7-9H2/t13-,15-/m0/s1", "smiles": "O[C@]1(Cn2cncn2)CCC[C@H]1Cc3ccc(Cl)cc3"}, {"compound_id": 3227991, "pref_name": "SODIUM 4,5-DICHLORO-2-[(2-HYDROXY-1-NAPHTHYL)AZO]BENZENESULPHONATE", "inchikey": "MIGUTGWZHPZBNM-UHFFFAOYSA-M", "inchi": "InChI=1/C16H10Cl2N2O4S.Na/c17-11-7-13(15(8-12(11)18)25(22,23)24)19-20-16-10-4-2-1-3-9(10)5-6-14(16)21;/h1-8,21H,(H,22,23,24);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C1=CC(Cl)=C(Cl)C=C1N=NC2=C(O)C=CC=3C=CC=CC32"}, {"compound_id": 3236614, "pref_name": "1,4-BIS(BROMOMETHOXY)BUTANE", "inchikey": "LHTXHHKJVUNIOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12Br2O2/c7-5-9-3-1-2-4-10-6-8/h1-6H2", "smiles": "BrCOCCCCOCBr"}, {"compound_id": 3458824, "pref_name": "(E)-N'-(4-FLUOROBENZYLIDENE)-2-HYDROXY-4-METHYLBENZOHYDRAZIDE", "inchikey": "YKCXYVRPGKDLSQ-RQZCQDPDSA-N", "inchi": "InChI=1S/C15H13FN2O2/c1-10-2-7-13(14(19)8-10)15(20)18-17-9-11-3-5-12(16)6-4-11/h2-9,19H,1H3,(H,18,20)/b17-9+", "smiles": "Cc1ccc(C(=O)N\\N=C\\c2ccc(F)cc2)c(O)c1"}, {"compound_id": 3197179, "pref_name": "BENZYL (HYDRAZINOCARBONYLMETHYL)CARBAMATE", "inchikey": "FBXJOIKPPWLCJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13N3O3/c11-13-9(14)6-12-10(15)16-7-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,12,15)(H,13,14)", "smiles": "NNC(=O)CNC(=O)OCc1ccccc1"}, {"compound_id": 3449091, "pref_name": "1,4-EPIDIOXY-4-ISOPROPYL-2-CYCLOHEXENECARBOXYLIC ACID METHYL ESTER", "inchikey": "VQTXTDQCIXPBJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O4/c1-8(2)10-4-6-11(7-5-10,15-14-10)9(12)13-3/h4,6,8H,5,7H2,1-3H3", "smiles": "COC(=O)C12CCC(OO1)(C=C2)C(C)C"}, {"compound_id": 3248438, "pref_name": "ACETAMIDE, N-(4-METHOXY-2-METHYLPHENYL)-", "inchikey": "AYRUKGQCGNNMLA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-7-6-9(13-3)4-5-10(7)11-8(2)12/h4-6H,1-3H3,(H,11,12)", "smiles": "COc1cc(C)c(NC(=O)C)cc1"}, {"compound_id": 3204796, "pref_name": "3-(2-CHLOROETHYL)-2-METHYL-6,7,8,9-TETRAHYDRO-4HPYRIDO(1,2-A)PYRIMIDIN-4-ONE", "inchikey": "CMWCQQUYLPYOMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-7H2,1H3", "smiles": "Cc1c(CCCl)c(=O)n2CCCCc2n1"}, {"compound_id": 3218217, "pref_name": "3-(2-HYDROXYETHYL)-2-[5-[3-(2-HYDROXYETHYL)-6-METHOXY-3H-BENZOTHIAZOL-2-YLIDENE]PENTA-1,3-DIENYL]-6-METHOXYBENZOTHIAZOLIUM BROMIDE", "inchikey": "YKWBMACHHTUCPG-UHFFFAOYSA-M", "inchi": "InChI=1/C25H27N2O4S2.BrH/c1-30-18-8-10-20-22(16-18)32-24(26(20)12-14-28)6-4-3-5-7-25-27(13-15-29)21-11-9-19(31-2)17-23(21)33-25;/h3-11,16-17,28-29H,12-15H2,1-2H3;1H/q+1;/p-1", "smiles": "[Br-].OCCN1C(SC2=CC(OC)=CC=C21)=CC=CC=CC=3SC=4C=C(OC)C=CC4[N+]3CCO"}, {"compound_id": 3445012, "pref_name": "3-(PHENYL)PROPYL 1-(2-(4-ISOBUTYLPHENYL)PROPANOYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "ROMCHEBCESHYSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H35NO3/c1-20(2)19-23-13-15-24(16-14-23)21(3)26(29)28-17-7-12-25(28)27(30)31-18-8-11-22-9-5-4-6-10-22/h4-6,9-10,13-16,20-21,25H,7-8,11-12,17-19H2,1-3H3", "smiles": "CC(C)Cc1ccc(cc1)C(C)C(=O)N2CCCC2C(=O)OCCCc3ccccc3"}, {"compound_id": 3216697, "pref_name": "2,7-NAPHTHALENEDISULFONIC ACID, 4-[(4-AMINO-5-METHOXY-2-METHYLPHENYL)AZO]-5-[(PHENYLSULFONYL)OXY]-", "inchikey": "QEYCCMMMEKIJFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3O10S3/c1-14-8-19(25)22(36-2)13-20(14)26-27-21-11-17(38(28,29)30)9-15-10-18(39(31,32)33)12-23(24(15)21)37-40(34,35)16-6-4-3-5-7-16/h3-13H,25H2,1-2H3,(H,28,29,30)(H,31,32,33)/b27-26+", "smiles": "COc1c(N)cc(C)c(c1)N=Nc1cc(cc2cc(cc(OS(=O)(=O)c3ccccc3)c12)S(=O)(=O)O)S(=O)(=O)O"}, {"compound_id": 3242304, "pref_name": "BISMUTH TRIS(DIMETHYLDITHIOCARBAMATE)", "inchikey": "USBHFGNOYVOTON-UHFFFAOYSA-K", "inchi": "InChI=1/3C3H7NS2.Bi/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3/rC9H18BiN3S6/c1-11(2)7(14)17-10(18-8(15)12(3)4)19-9(16)13(5)6/h1-6H3", "smiles": "CN(C)C(=S)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C"}, {"compound_id": 3235747, "pref_name": "PROPANOIC ACID, PHENYL ESTER", "inchikey": "DYUMLJSJISTVPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-2-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3", "smiles": "CCC(=O)Oc1ccccc1"}, {"compound_id": 3226031, "pref_name": "TERT-BUTYL[2-HYDROXY-3-[2-[(TETRAHYDRO-2-FURYL)METHOXY]PHENOXY]PROPYL]AMMONIUM CHLORIDE", "inchikey": "DTAWWMIEZBHDDH-UHFFFAOYSA-N", "inchi": "InChI=1/C18H29NO4.ClH/c1-18(2,3)19-11-14(20)12-22-16-8-4-5-9-17(16)23-13-15-7-6-10-21-15;/h4-5,8-9,14-15,19-20H,6-7,10-13H2,1-3H3;1H", "smiles": "[Cl-].OC(COC=1C=CC=CC1OCC2OCCC2)C[NH2+]C(C)(C)C"}, {"compound_id": 3210508, "pref_name": "P-NITROPHENYL S-BENZYL-N-(TERT-BUTOXYCARBONYL)-L-CYSTEINATE", "inchikey": "DEQZTANESNRFKU-SFHVURJKSA-N", "inchi": "InChI=1/C21H24N2O6S/c1-21(2,3)29-20(25)22-18(14-30-13-15-7-5-4-6-8-15)19(24)28-17-11-9-16(10-12-17)23(26)27/h4-12,18H,13-14H2,1-3H3,(H,22,25)", "smiles": "O=C(OC(C)(C)C)NC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])CSCC=2C=CC=CC2"}, {"compound_id": 3200495, "pref_name": "METRIBUZIN-DA", "inchikey": "MIWRSUQXSCLDNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)", "smiles": "CC(C)(C)C1=NNC(=NC1=O)SC"}, {"compound_id": 2126455, "pref_name": "DEXTROAMPHETAMINE", "inchikey": "KWTSXDURSIMDCE-QMMMGPOBSA-N", "inchi": "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1", "smiles": "C[C@H](N)Cc1ccccc1"}, {"compound_id": 3436828, "pref_name": "5,6,8-TRIHYDROXY-7-ISOPROPOXY-2-(4-ISOPROPOXYPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "BEJBNZWSWFRJGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O7/c1-10(2)26-13-7-5-12(6-8-13)15-9-14(22)16-17(23)18(24)21(27-11(3)4)19(25)20(16)28-15/h5-11,23-25H,1-4H3", "smiles": "CC(C)Oc1ccc(cc1)C2=CC(=O)c3c(O)c(O)c(OC(C)C)c(O)c3O2"}, {"compound_id": 3250062, "pref_name": "C17 ALCOHOL, PREDOMINATELY LINEAR, 11 EO", "inchikey": "LWJKIMWCTHGGAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H80O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-41-20-22-43-24-26-45-28-30-47-32-34-49-36-38-51-39-37-50-35-33-48-31-29-46-27-25-44-23-21-42-19-17-40/h40H,2-39H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCC"}, {"compound_id": 3448828, "pref_name": "(2R,3S,3AS,9BR)-2-ETHYL-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMEN-3-YL BENZOATE", "inchikey": "UNDAJGZCUKOSGE-YRXWBPOGSA-N", "inchi": "InChI=1S/C20H20O4/c1-2-16-18(24-20(21)13-8-4-3-5-9-13)19-17(23-16)15-11-7-6-10-14(15)12-22-19/h3-11,16-19H,2,12H2,1H3/t16-,17-,18+,19+/m1/s1", "smiles": "CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OC(=O)c4ccccc4"}, {"compound_id": 3216839, "pref_name": "DI(ISOTRIDECYL) SUCCINATE", "inchikey": "DKRMJNVTRWIGQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H58O4/c1-27(2)21-17-13-9-5-7-11-15-19-25-33-29(31)23-24-30(32)34-26-20-16-12-8-6-10-14-18-22-28(3)4/h27-28H,5-26H2,1-4H3", "smiles": "CC(C)CCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3256753, "pref_name": "5-HYDROXY-ROFECOXIB", "inchikey": "NCBVUSNBLYMFPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14O5S/c1-23(20,21)13-9-7-12(8-10-13)15-14(16(18)22-17(15)19)11-5-3-2-4-6-11/h2-10,17,19H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)C1=C(c2ccccc2)C(=O)OC1O"}, {"compound_id": 3251755, "pref_name": "5-METHYL-1-(1-METHYLETHYL)-1H-INDOLE-2,3-DIONE", "inchikey": "SYJHSTNDLFUIMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO2/c1-7(2)13-10-5-4-8(3)6-9(10)11(14)12(13)15/h4-7H,1-3H3", "smiles": "CC(C)N1C(=O)C(=O)C2=CC(C)=CC=C12"}, {"compound_id": 3443662, "pref_name": "4-((3-AMINO-5-IMINO-1H-PYRAZOL-4-YLIDENE)METHYLAMINO)-N-(QUINOXALIN-2-YL)BENZENE-SULFONAMIDE", "inchikey": "ONGXNIGFTCQPBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N8O2S/c19-17-13(18(20)25-24-17)9-21-11-5-7-12(8-6-11)29(27,28)26-16-10-22-14-3-1-2-4-15(14)23-16/h1-10,21H,(H2,19,24)(H2,20,25)(H,23,26)", "smiles": "NC1=NNC(=N)/C/1=C/Nc2ccc(cc2)S(=O)(=O)Nc3cnc4ccccc4n3"}, {"compound_id": 3438234, "pref_name": "1-[2-(2-CHLORO(3-QUINOLYL))-5-(4-NITROPHENYL)(1,3,4-OXADIAZOLIN-3-YL)]-3-(2-CHLOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "XIQNEUBVJMHOAP-SDNWHVSQSA-N", "inchi": "InChI=1S/C26H16Cl2N4O4/c27-21-7-3-1-5-16(21)11-14-23(33)31-26(20-15-18-6-2-4-8-22(18)29-24(20)28)36-25(30-31)17-9-12-19(13-10-17)32(34)35/h1-15,26H/b14-11+", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NN(C(O2)c3cc4ccccc4nc3Cl)C(=O)\\C=C\\c5ccccc5Cl"}, {"compound_id": 3431059, "pref_name": "(2E,6E)-2,6-BIS(4-HYDROXYBENZYLIDENE)CYCLOHEXANONE ", "inchikey": "MGXGEFQCJBBKND-UNZYHPAISA-N", "inchi": "InChI=1S/C20H18O3/c21-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)23)13-15-6-10-19(22)11-7-15/h4-13,21-22H,1-3H2/b16-12+,17-13+", "smiles": "Oc1ccc(\\C=C\\2/CCC\\C(=C/c3ccc(O)cc3)\\C2=O)cc1"}, {"compound_id": 3194909, "pref_name": "GRAVEOLINE", "inchikey": "COBBNRKBTCBWQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3", "smiles": "CN1C2=CC=CC=C2C(=O)C=C1C1=CC2=C(OCO2)C=C1"}, {"compound_id": 3257017, "pref_name": "1,1,2-TRICHLOROPROPANE", "inchikey": "GRSQYISVQKPZCW-UHFFFAOYNA-N", "inchi": "InChI=1S/C3H5Cl3/c1-2(4)3(5)6/h2-3H,1H3/t2-/m0/s1", "smiles": "CC(Cl)C(Cl)Cl"}, {"compound_id": 3244986, "pref_name": "1-(DODECYLBENZYL)PYRIDINIUM CHLORIDE", "inchikey": "RZOHTMUSTQPAEP-UHFFFAOYSA-M", "inchi": "InChI=1/C24H36N.ClH/c1-2-3-4-5-6-7-8-9-10-12-17-23-18-13-14-19-24(23)22-25-20-15-11-16-21-25;/h11,13-16,18-21H,2-10,12,17,22H2,1H3;1H/q+1;/p-1", "smiles": "[Cl-].C=1C=C[N+](=CC1)CC=2C=CC=CC2CCCCCCCCCCCC"}, {"compound_id": 3206175, "pref_name": "5-ACETYL-4-HYDROXY-3-[1-[(4-HYDROXY-3-NITROPHENYL)AMINO]ETHYLIDENE]-2H-PYRAN-2,6(3H)-DIONE", "inchikey": "YISMUFHDXREUIZ-UHFFFAOYSA-N", "inchi": "InChI=1/C15H12N2O8/c1-6(16-8-3-4-10(19)9(5-8)17(23)24)11-13(20)12(7(2)18)15(22)25-14(11)21/h3-5,16,19-20H,1-2H3", "smiles": "O=C1OC(=O)C(C(O)=C1C(=O)C)=C(NC2=CC=C(O)C(=C2)[N+](=O)[O-])C"}, {"compound_id": 2127242, "pref_name": "LORECIVIVINT", "inchikey": "AQDWDWAYVBQMAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H24FN7O/c1-16(2)8-26(38)33-21-10-19(12-31-13-21)17-6-7-24-22(11-17)28(37-36-24)29-34-25-15-32-14-23(27(25)35-29)18-4-3-5-20(30)9-18/h3-7,9-16H,8H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)", "smiles": "CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5cncc(-c6cccc(F)c6)c5[nH]4)c3c2)c1"}, {"compound_id": 3213876, "pref_name": "BENZENE, ETHOXY-", "inchikey": "DLRJIFUOBPOJNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3", "smiles": "CCOc1ccccc1"}, {"compound_id": 3445246, "pref_name": "4-METHYLBENZOIC ACID 3,3-DIETHYL-4,5-DIHYDRO-2-OXOFURAN-5-YLETHYL ESTER", "inchikey": "OBFOVXYVDPDOGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24O4/c1-4-18(5-2)12-15(22-17(18)20)10-11-21-16(19)14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3", "smiles": "CCC1(CC)CC(CCOC(=O)c2ccc(C)cc2)OC1=O"}, {"compound_id": 3205964, "pref_name": "AC1OCG1J", "inchikey": "OEHAYUOVELTAPG-VIFPVBQESA-N", "inchi": "InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3/t9-/m0/s1", "smiles": "C[C@@H](Cc1ccccc1OC)NC"}, {"compound_id": 3236264, "pref_name": "6-FLUORO-2-TRIFLUOROMETHYL-9-(3-IODOPROPYL)-9H-THIOXANTHENE", "inchikey": "FXKLTDSAOBKIMJ-UHFFFAOYSA-N", "inchi": "InChI=1/C17H13F4IS/c18-11-4-5-13-12(2-1-7-22)14-8-10(17(19,20)21)3-6-15(14)23-16(13)9-11/h3-6,8-9,12H,1-2,7H2", "smiles": "FC1=CC=C2C(SC3=CC=C(C=C3C2CCCI)C(F)(F)F)=C1"}, {"compound_id": 3222519, "pref_name": "CARIBBEAN CIGUATOXIN 1", "inchikey": "WFCQOYJANLJDGJ-AWRGGPNBSA-N", "inchi": "InChI=1S/C62H92O19/c1-32-21-41-45(26-47-49(73-41)28-53(66)61(5)57(77-47)30-59(3)55(79-61)16-15-54-58(2,81-59)18-19-62(67,31-63)80-54)75-50-29-56-60(4,78-51(50)22-32)52(65)27-48-37(76-56)10-7-6-9-34-35(71-48)11-8-12-36-38(69-34)13-14-39-43(70-36)25-46-44(72-39)24-40-42(74-46)23-33(64)17-20-68-40/h6-8,11,13-14,32-57,63-67H,9-10,12,15-31H2,1-5H3/b7-6-,11-8-/t32-,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,53+,54+,55-,56-,57-,58-,59+,60+,61+,62+/m1/s1", "smiles": "C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)C[C@@H]([C@]4([C@H](O3)C[C@]5([C@H](O4)CC[C@H]6[C@](O5)(CC[C@](O6)(CO)O)C)C)C)O)O[C@H]7C[C@@H]8[C@]([C@@H](C[C@@H]9[C@@H](O8)C/C=C/C[C@@H]2[C@@H](O9)/C=CC[C@@H]3[C@@H](O2)C=C[C@@H]2[C@@H](O3)C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)C[C@H](CCO2)O)O)(O[C@@H]7C1)C"}, {"compound_id": 3250343, "pref_name": "C10-ALKYL TRIMETHYL AMMONIUM", "inchikey": "RKMJXTWHATWGNX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H30N/c1-5-6-7-8-9-10-11-12-13-14(2,3)4/h5-13H2,1-4H3/q+1", "smiles": "CCCCCCCCCC[N+](C)(C)C"}, {"compound_id": 2123734, "pref_name": "DOCOSANOL", "inchikey": "NOPFSRXAKWQILS-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCO"}, {"compound_id": 3445330, "pref_name": "ETHYL 3-ISOPROPYL-4-(2-(PYRIDIN-3-YLMETHYLAMINO)ETHOXY)BENZOFURAN-2-CARBOXYLATE", "inchikey": "YMBGRJKDDSBICR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N2O4/c1-4-26-22(25)21-19(15(2)3)20-17(8-5-9-18(20)28-21)27-12-11-24-14-16-7-6-10-23-13-16/h5-10,13,15,24H,4,11-12,14H2,1-3H3", "smiles": "CCOC(=O)c1oc2cccc(OCCNCc3cccnc3)c2c1C(C)C"}, {"compound_id": 3252582, "pref_name": "3-ETHYL-3-(4-NITROPHENYL)PIPERIDINE-2,6-DIONE", "inchikey": "ZHPKYOHYUWTINN-UHFFFAOYSA-N", "inchi": "InChI=1/C13H14N2O4/c1-2-13(8-7-11(16)14-12(13)17)9-3-5-10(6-4-9)15(18)19/h3-6H,2,7-8H2,1H3,(H,14,16,17)", "smiles": "O=C1NC(=O)C(C2=CC=C(C=C2)[N+](=O)[O-])(CC)CC1"}, {"compound_id": 3433545, "pref_name": "4'-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3'-BUTENE-2'(Z)-KETOXIME N-O-(1\\\"-METHYL)ETHYL ETHER", "inchikey": "NKDAVNQJSALWSM-BBFBKMQUSA-N", "inchi": "InChI=1S/C16H27NO/c1-12(2)18-17-14(4)9-10-15-13(3)8-7-11-16(15,5)6/h8-10,12,15H,7,11H2,1-6H3/b10-9+,17-14-", "smiles": "CC(C)O\\N=C(\\C)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3201116, "pref_name": "DIETHYLMETHOXYBORANE", "inchikey": "FESAXEDIWWXCNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13BO/c1-4-6(5-2)7-3/h4-5H2,1-3H3", "smiles": "C(C)B(OC)CC"}, {"compound_id": 3221174, "pref_name": "2,5-CYCLOHEXADIENE-1,4-DIONE, 2-METHYL-, 4-OXIME", "inchikey": "RHJFWUBYCHBQCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7NO2/c1-5-4-6(8-10)2-3-7(5)9/h2-4,9H,1H3", "smiles": "Cc1c(O)ccc(c1)N=O"}, {"compound_id": 3196498, "pref_name": "CYCLOPROPANE, BROMO-", "inchikey": "LKXYJYDRLBPHRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5Br/c4-3-1-2-3/h3H,1-2H2", "smiles": "BrC1CC1"}, {"compound_id": 3233598, "pref_name": "4-[(DIMETHYLAMINO)METHYL]-7-HYDROXYCHROMEN-2-ONE", "inchikey": "KKITYPITUYVFAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H13NO3/c1-13(2)7-8-5-12(15)16-11-6-9(14)3-4-10(8)11/h3-6,14H,7H2,1-2H3", "smiles": "CN(C)Cc1cc(=O)oc2cc(ccc12)O"}, {"compound_id": 3211613, "pref_name": "3-(1,1-DIMETHYLETHYL)(1,1'-BIPHENYL)-2-OL", "inchikey": "HXVMQDBXJZKLEV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18O/c1-16(2,3)14-11-7-10-13(15(14)17)12-8-5-4-6-9-12/h4-11,17H,1-3H3", "smiles": "CC(C)(C)c1c(O)c(ccc1)c1ccccc1"}, {"compound_id": 3205926, "pref_name": "1-HEXYLALLYL ACETATE", "inchikey": "PUWRLDPHAKKTKR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h5,11H,2,4,6-9H2,1,3H3", "smiles": "O=C(OC(C=C)CCCCCC)C"}, {"compound_id": 3451831, "pref_name": "2-(2-CHLORO-QUINOLINE-3-YL)-3-(4-FLUORO-PHENYL)-THIAZOLIDIN-4-ONE", "inchikey": "YFQUPXHWHMWJMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClFN2OS/c19-17-14(9-11-3-1-2-4-15(11)21-17)18-22(16(23)10-24-18)13-7-5-12(20)6-8-13/h1-9,18H,10H2", "smiles": "Fc1ccc(cc1)N2C(SCC2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3244487, "pref_name": "MARIPTILINE", "inchikey": "ZJUNTBVPKYZTPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O/c19-9-10-21-20-18-14-7-3-1-5-12(14)16-11-17(16)13-6-2-4-8-15(13)18/h1-8,16-17H,9-11,19H2", "smiles": "NCCO/N=C1/c2ccccc2C3CC3c4ccccc14"}, {"compound_id": 3220038, "pref_name": "ISOLYCODOLINE (PSEUDOSELAGINE)", "inchikey": "DBMXKPOCXQNWOQ-HDNYOTOHSA-N", "smiles": "C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@]2(CCC4)O"}, {"compound_id": 3455877, "pref_name": "(E)-N-METHOXY-2-OXO-2-(4,5,5-TRIMETHYL-4,5-DIHYDROISOXAZOL-3-YLAMINO)ACETIMIDOYL CYANIDE", "inchikey": "RCVXQBNYHDUKQI-NTUHNPAUSA-N", "inchi": "InChI=1S/C10H14N4O3/c1-6-8(14-17-10(6,2)3)12-9(15)7(5-11)13-16-4/h6H,1-4H3,(H,12,14,15)/b13-7+", "smiles": "CO\\N=C(/C#N)\\C(=O)NC1=NOC(C)(C)C1C"}, {"compound_id": 3439654, "pref_name": "N'-(4-(TRIFLUOROMETHYL)BENZYLIDENE)-2-(3-METHYL-6-OXO-5,6-DIHYDROPYRIDAZIN-1(4H)-YL)ACETOHYDRAZIDE", "inchikey": "DNOWGZBCRFUUSW-UFWORHAWSA-N", "inchi": "InChI=1S/C15H15F3N4O2/c1-10-2-7-14(24)22(21-10)9-13(23)20-19-8-11-3-5-12(6-4-11)15(16,17)18/h3-6,8H,2,7,9H2,1H3,(H,20,23)/b19-8+", "smiles": "CC1=NN(CC(=O)N\\N=C\\c2ccc(cc2)C(F)(F)F)C(=O)CC1"}, {"compound_id": 3449564, "pref_name": "1-PHENYL-3-(5-FLUOROBENZIMIDAZOL-2-YL)ACYLUREA", "inchikey": "PGSKGMBTNYDIKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11FN4O2/c16-9-6-7-11-12(8-9)19-13(18-11)14(21)20-15(22)17-10-4-2-1-3-5-10/h1-8H,(H,18,19)(H2,17,20,21,22)", "smiles": "Fc1ccc2[nH]c(nc2c1)C(=O)NC(=O)Nc3ccccc3"}, {"compound_id": 3232817, "pref_name": "ETHANOL, 2,2'-OXYBIS-, 1,1'-DIFORMATE", "inchikey": "JGJDTAFZUXGTQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O5/c7-5-10-3-1-9-2-4-11-6-8/h5-6H,1-4H2", "smiles": "O=COCCOCCOC=O"}, {"compound_id": 3215088, "pref_name": "METHYL 4-(AMINOCARBONYL)-2-NITROBENZOATE", "inchikey": "OYZKIZQJLPADLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8N2O5/c1-16-9(13)6-3-2-5(8(10)12)4-7(6)11(14)15/h2-4H,1H3,(H2,10,12)", "smiles": "COC(=O)c1c(cc(cc1)C(=O)N)[N+](=O)[O-]"}, {"compound_id": 3436197, "pref_name": "6-((4-METHYLPIPERAZIN-1-YL)METHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "ABHFJAMTYNVJQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21N3O4/c1-22-8-10-23(11-9-22)14-15-2-7-20-18(12-15)19(25)13-21(28-20)16-3-5-17(6-4-16)24(26)27/h2-7,12-13H,8-11,14H2,1H3", "smiles": "CN1CCN(Cc2ccc3OC(=CC(=O)c3c2)c4ccc(cc4)[N+](=O)[O-])CC1"}, {"compound_id": 3434497, "pref_name": "O,O'-DIISOPROPYLPHENYL[3-((R)-1-PHENYLETHYL)THIOUREIDO]METHYLPHOSPHONATE", "inchikey": "WERBVZHAUGHWMQ-ITUIMRKVSA-N", "inchi": "InChI=1S/C22H31N2O3PS/c1-16(2)26-28(25,27-17(3)4)21(20-14-10-7-11-15-20)24-22(29)23-18(5)19-12-8-6-9-13-19/h6-18,21H,1-5H3,(H2,23,24,29)/t18-,21?/m1/s1", "smiles": "CC(C)OP(=O)(OC(C)C)C(NC(=S)N[C@H](C)c1ccccc1)c2ccccc2"}, {"compound_id": 3214018, "pref_name": "3-ALLYL-6-METHYLHEPT-5-EN-2-ONE", "inchikey": "KRYSMAVDGZCJFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O/c1-5-6-11(10(4)12)8-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3", "smiles": "O=C(C)C(CC=C)CC=C(C)C"}, {"compound_id": 3244818, "pref_name": "2-HEPTANONE, OXIME", "inchikey": "NGTGENGUUCHSLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H15NO/c1-3-4-5-6-7(2)8-9/h9H,3-6H2,1-2H3/b8-7+", "smiles": "CCCCCC(=NO)C"}, {"compound_id": 3229109, "pref_name": "4-CHLOROTOLUENE", "inchikey": "NPDACUSDTOMAMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3", "smiles": "Cc1ccc(Cl)cc1"}, {"compound_id": 3432811, "pref_name": "N-(4-FLUOROPHENYL)-DICHLOROMALEIMIDE ", "inchikey": "IPENDKRRWFURRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H4Cl2FNO2/c11-7-8(12)10(16)14(9(7)15)6-3-1-5(13)2-4-6/h1-4H", "smiles": "Fc1ccc(cc1)N2C(=O)C(=C(Cl)C2=O)Cl"}, {"compound_id": 3206283, "pref_name": "MICINICATE", "inchikey": "JVISQUVIQOJOOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27NO4/c1-16-12-19(14-23(2,3)13-16)27-22(26)20(17-8-5-4-6-9-17)28-21(25)18-10-7-11-24-15-18/h4-11,15-16,19-20H,12-14H2,1-3H3", "smiles": "CC1CC(CC(C)(C)C1)OC(=O)C(OC(=O)c2cccnc2)c3ccccc3"}, {"compound_id": 3198272, "pref_name": "AZACYCLOTRIDECAN-2-ONE", "inchikey": "JHWNWJKBPDFINM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12/h1-11H2,(H,13,14)", "smiles": "O=C1CCCCCCCCCCCN1"}, {"compound_id": 3215189, "pref_name": "NIFLUMIC ACID MET 12 -298", "inchikey": "ZAGQWSKOUIVXPS-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9F3N2O3/c14-13(15,16)7-4-8(6-9(19)5-7)18-11-10(12(20)21)2-1-3-17-11/h1-5H,6H2,(H,17,18)(H,20,21)", "smiles": "FC(F)(C1=CC(CC(Nc2ncccc2C(O)=O)=C1)=O)F"}, {"compound_id": 3460821, "pref_name": "1-(3,4-DIMETHOXYPHENETHYL)-3-(4-NITROPHENYL)THIOUREA", "inchikey": "PGGMEIPQAQVAPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O4S/c1-23-15-8-3-12(11-16(15)24-2)9-10-18-17(25)19-13-4-6-14(7-5-13)20(21)22/h3-8,11H,9-10H2,1-2H3,(H2,18,19,25)", "smiles": "COc1ccc(CCNC(=S)Nc2ccc(cc2)[N+](=O)[O-])cc1OC"}, {"compound_id": 3437590, "pref_name": "(2R,3R,4S,5R)-2-(6-(7-ETHOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "WERRUBKZVTWMKP-SYDIUPFYSA-N", "inchi": "InChI=1S/C22H27N5O5/c1-2-31-13-7-6-12-4-3-5-15(14(12)8-13)26-20-17-21(24-10-23-20)27(11-25-17)22-19(30)18(29)16(9-28)32-22/h6-8,10-11,15-16,18-19,22,28-30H,2-5,9H2,1H3,(H,23,24,26)/t15?,16-,18-,19-,22-/m1/s1", "smiles": "CCOc1ccc2CCCC(Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c2c1"}, {"compound_id": 3216990, "pref_name": "SODIUM (9-ISOPROPOXY-9-OXONONYL)NONYL SULPHATE", "inchikey": "URDAUWSOXDPZGL-UHFFFAOYSA-M", "inchi": "InChI=1/C21H42O6S.Na/c1-4-5-6-7-10-13-16-20(27-28(23,24)25)17-14-11-8-9-12-15-18-21(22)26-19(2)3;/h19-20H,4-18H2,1-3H3,(H,23,24,25);/q;+1/p-1", "smiles": "[Na+].O=C(OC(C)C)CCCCCCCCC(OS(=O)(=O)[O-])CCCCCCCC"}, {"compound_id": 3438794, "pref_name": "(2S,3S)-3-((S)-2-(AZETIDINE-1-CARBONYL)PYRROLIDINE-1-CARBONYL)-2-FLUORO-N-HYDROXYHEPTANAMIDE", "inchikey": "KHLHXVVHGNRMFN-AGIUHOORSA-N", "inchi": "InChI=1S/C16H26FN3O4/c1-2-3-6-11(13(17)14(21)18-24)15(22)20-10-4-7-12(20)16(23)19-8-5-9-19/h11-13,24H,2-10H2,1H3,(H,18,21)/t11-,12+,13+/m1/s1", "smiles": "CCCC[C@H]([C@H](F)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)N2CCC2"}, {"compound_id": 3436581, "pref_name": "4-ACETYLAMINO-N-(6-METHOXYBENZOTHIAZOL-2-YL)BENZAMIDE", "inchikey": "KEPAIMAIHQYPDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15N3O3S/c1-10(21)18-12-5-3-11(4-6-12)16(22)20-17-19-14-8-7-13(23-2)9-15(14)24-17/h3-9H,1-2H3,(H,18,21)(H,19,20,22)", "smiles": "COc1ccc2nc(NC(=O)c3ccc(NC(=O)C)cc3)sc2c1"}, {"compound_id": 3429665, "pref_name": "RH-5849", "inchikey": "NISLLQUWIJASOV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)", "smiles": "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c2ccccc2"}, {"compound_id": 3234736, "pref_name": "(R)-BUNITROLOL", "inchikey": "VCVQSRCYSKKPBA-GFCCVEGCSA-N", "inchi": "InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3/t12-/m1/s1", "smiles": "CC(C)(C)NC[C@H](COc1ccccc1C#N)O"}, {"compound_id": 3443249, "pref_name": "4-(6-AMINO-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-9-YL)-2-ETHYLBUTAN-1-OL", "inchikey": "BKGMLDWYYDGFPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H29N5O4/c1-5-13(11-27)6-7-26-17(25-18-20(22)23-12-24-21(18)26)10-14-8-15(28-2)19(30-4)16(9-14)29-3/h8-9,12-13,27H,5-7,10-11H2,1-4H3,(H2,22,23,24)", "smiles": "CCC(CO)CCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)ncnc13"}, {"compound_id": 3458730, "pref_name": "1,4-BIS(4-METHOXYPHENYL)PIPERAZINE-2,5-DIONE", "inchikey": "USVMSKJDIQQFCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O4/c1-23-15-7-3-13(4-8-15)19-11-18(22)20(12-17(19)21)14-5-9-16(24-2)10-6-14/h3-10H,11-12H2,1-2H3", "smiles": "COc1ccc(cc1)N2CC(=O)N(CC2=O)c3ccc(OC)cc3"}, {"compound_id": 3199441, "pref_name": "MYO-INOSITOL HEXAKISPHOSPHATE", "inchikey": "IMQLKJBTEOYOSI-GPIVLXJGSA-N", "inchi": "InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-", "smiles": "OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O"}, {"compound_id": 3435920, "pref_name": "3-PHENOXYMETHYL-6-(2-BENZOYLPHENYL)[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZOLE", "inchikey": "AEVBKCXHGGMCGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H16N4O2S/c1-3-9-16(10-4-1)27-15-20-23-24-22-26(20)25-21(29-22)18-13-7-8-14-19(18)28-17-11-5-2-6-12-17/h1-14H,15H2", "smiles": "C(Oc1ccccc1)c2nnc3sc(nn23)c4ccccc4Oc5ccccc5"}, {"compound_id": 3245698, "pref_name": "7-ETHYL-2-METHYL-4-UNDECANOLSULFATE, SODIUM SALT", "inchikey": "FVEFRICMTUKAML-UHFFFAOYNA-M", "inchi": "InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/t13-,14-/m0/s1", "smiles": "[Na+].CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]"}, {"compound_id": 3455850, "pref_name": "N-(4-TERT-BUTYLBENZYL)-1-ETHYL-3-METHYL-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "SKWVTTFKXRSJKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25N3O/c1-6-21-12-16(13(2)20-21)17(22)19-11-14-7-9-15(10-8-14)18(3,4)5/h7-10,12H,6,11H2,1-5H3,(H,19,22)", "smiles": "CCn1cc(C(=O)NCc2ccc(cc2)C(C)(C)C)c(C)n1"}, {"compound_id": 3439711, "pref_name": "4-((3-NITROBENZYLIDINEAMINO-2-YL)METHYLENEAMINO)-1,2-DIHYDRO-2,3-DIMETHYL-1-PHENYLPYRAZOL-5-ONE ", "inchikey": "KJSZNFBWGBNEAU-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H16N4O3/c1-13-17(19-12-14-7-6-10-16(11-14)22(24)25)18(23)21(20(13)2)15-8-4-3-5-9-15/h3-12H,1-2H3/b19-12+", "smiles": "CN1N(C(=O)C(=C1C)\\N=C\\c2cccc(c2)[N+](=O)[O-])c3ccccc3"}, {"compound_id": 3193923, "pref_name": "N-COUMAROYL SEROTONIN", "inchikey": "WLZPAFGVOWCVMG-FPYGCLRLSA-N", "inchi": "InChI=1S/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+", "smiles": "C1=CC(=CC=C1C=CC(=O)NCCC2=CNC3=C2C=C(C=C3)O)O"}, {"compound_id": 2321229, "pref_name": "FLUOROACETATE", "inchikey": "QEWYKACRFQMRMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)", "smiles": "O=C(O)CF"}, {"compound_id": 3260865, "pref_name": "8-HYDROXYNEVIRAPINE O-GLUCURONIDE", "inchikey": "IVZWGLRSSHUFTI-IQSUWLOCSA-N", "inchi": "InChI=1S/C21H22N4O8/c1-8-4-5-22-18-12(8)24-19(29)11-6-10(7-23-17(11)25(18)9-2-3-9)32-21-15(28)13(26)14(27)16(33-21)20(30)31/h4-7,9,13-16,21,26-28H,2-3H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21?/m0/s1", "smiles": "Cc1ccnc2c1N=C(c1cc(cnc1N2C1CC1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O"}, {"compound_id": 3241336, "pref_name": "3H-PYRAZOL-3-ONE, 2,4-DIHYDRO-5-METHYL-2-(4-NITROPHENYL)-", "inchikey": "MYPAMGFTHVEING-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O3/c1-7-6-10(14)12(11-7)8-2-4-9(5-3-8)13(15)16/h2-5H,6H2,1H3", "smiles": "CC1=NN(C(=O)C1)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3211507, "pref_name": "N-(BENZYLOXYCARBONYL)-L-VALINE", "inchikey": "CANZBRDGRHNSGZ-NSHDSACASA-N", "inchi": "InChI=1/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)O)C(C)C"}, {"compound_id": 3193277, "pref_name": "ETHANOL, 2,2'-[[4-[[4-(3,3-DIMETHYL-1-TRIAZENYL)PHENYL]AZO]PHENYL]IMINO]BIS-", "inchikey": "FLTUKZXDNDUEPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H24N6O2/c1-23(2)22-21-17-5-3-15(4-6-17)19-20-16-7-9-18(10-8-16)24(11-13-25)12-14-26/h3-10,25-26H,11-14H2,1-2H3/b20-19+,22-21-", "smiles": "CN(C)N=Nc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO"}, {"compound_id": 3256145, "pref_name": "BROMCRESOL PURPLE", "inchikey": "ABIUHPWEYMSGSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3", "smiles": "Cc1cc(cc(Br)c1O)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(O)c(C)c1"}, {"compound_id": 3216906, "pref_name": "PROPHAM", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)", "smiles": "CC(C)OC(=O)Nc1ccccc1"}, {"compound_id": 2321483, "pref_name": "LOFEPRAMINE", "inchikey": "SAPNXPWPAUFAJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3", "smiles": "CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3207200, "pref_name": "DIMETHYL (((1-OXOALLYL)AMINO)METHYL)PHOSPHONATE", "inchikey": "OLKYWAGUBPTLHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12NO4P/c1-4-6(8)7-5-12(9,10-2)11-3/h4H,1,5H2,2-3H3,(H,7,8)", "smiles": "COP(=O)(CNC(=O)C=C)OC"}, {"compound_id": 3453687, "pref_name": "(E)-2-((METHOXYIMINO)(1-METHYL-1H-IMIDAZOL-2-YL)METHYL)BENZALDEHYDE O-1-(3-CHLOROPHENYL)ETHYL OXIME", "inchikey": "VBJDOQUBHULTNK-JYPYDPOKSA-N", "inchi": "InChI=1S/C21H21ClN4O2/c1-15(16-8-6-9-18(22)13-16)28-24-14-17-7-4-5-10-19(17)20(25-27-3)21-23-11-12-26(21)2/h4-15H,1-3H3/b24-14+,25-20+", "smiles": "CO\\N=C(/c1ccccc1\\C=N\\OC(C)c2cccc(Cl)c2)\\c3nccn3C"}, {"compound_id": 3200188, "pref_name": "ANITRAZAFEN", "inchikey": "HDNJXZZJFPCFHG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O2/c1-12-19-17(13-4-8-15(22-2)9-5-13)18(21-20-12)14-6-10-16(23-3)11-7-14/h4-11H,1-3H3", "smiles": "COc1ccc(cc1)c2nnc(C)nc2c3ccc(OC)cc3"}, {"compound_id": 3195070, "pref_name": "TERBUFOS SULFONE", "inchikey": "DWZSTEUTHNUVQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3", "smiles": "CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C"}, {"compound_id": 3432452, "pref_name": "3,4-DIMETHYL-1-PHENETHYL-1H-PYRROLE-2,5-DIONE", "inchikey": "OIHNXODHCIZQTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO2/c1-10-11(2)14(17)15(13(10)16)9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3", "smiles": "CC1=C(C)C(=O)N(CCc2ccccc2)C1=O"}, {"compound_id": 3444131, "pref_name": "7,8,9-TRIHYDROXY-3,5-DIOXO-1,2,3,5-TETRAHYDROCYCLOPENTA[C]ISOCHROMENE-2-CARBOXYLIC ACID", "inchikey": "APOYITXPNFORST-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8O8/c14-6-2-4-7(10(17)9(6)16)3-1-5(12(18)19)8(15)11(3)21-13(4)20/h2,5,14,16-17H,1H2,(H,18,19)", "smiles": "OC(=O)C1CC2=C(OC(=O)c3cc(O)c(O)c(O)c23)C1=O"}, {"compound_id": 3204422, "pref_name": "3-BROMOBIPHENYL", "inchikey": "USYQKCQEVBFJRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H", "smiles": "Brc1cc(ccc1)c1ccccc1"}, {"compound_id": 3248593, "pref_name": "4-((6-BROMOHEXYL)OXY)-3-CHLOROANISOLE", "inchikey": "UKOSNWUWCKENON-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18BrClO2/c1-16-11-6-7-13(12(15)10-11)17-9-5-3-2-4-8-14/h6-7,10H,2-5,8-9H2,1H3", "smiles": "COc1cc(Cl)c(OCCCCCCBr)cc1"}, {"compound_id": 3455090, "pref_name": "ETHYL 4-((1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZOATE", "inchikey": "IFLHGPQAHLPZAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O3/c1-3-22-18(21)13-8-10-14(11-9-13)23-12-17-19-15-6-4-5-7-16(15)20(17)2/h4-11H,3,12H2,1-2H3", "smiles": "CCOC(=O)c1ccc(OCc2nc3ccccc3n2C)cc1"}, {"compound_id": 3240507, "pref_name": "1H-PERFLUOROHEXANE", "inchikey": "XJSRKJAHJGCPGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HF13/c7-1(8)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)19/h1H", "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3217251, "pref_name": "INDOXOLE", "inchikey": "SRETXDDCKMOQNE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19NO2/c1-24-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)23-22(21)16-9-13-18(25-2)14-10-16/h3-14,23H,1-2H3", "smiles": "COc1ccc(cc1)c2[nH]c3ccccc3c2c4ccc(OC)cc4"}, {"compound_id": 3247952, "pref_name": "6-HYDROXY-3,13,21-TRIAZAPENTACYCLO[11.8.0.02,10.04,9.015,20]HENICOSA-1(21),2(10),4(9),5,7,15,17,19-OCTAEN-14-ONE", "inchikey": "LZNDAOKPOOIXKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13N3O2/c22-10-5-6-11-12-7-8-21-17(16(12)19-15(11)9-10)20-14-4-2-1-3-13(14)18(21)23/h1-6,9,19,22H,7-8H2", "smiles": "c1ccc2c(c1)c(=O)n1CCc3c4ccc(cc4[nH]c3c1n2)O"}, {"compound_id": 3199881, "pref_name": "EUPHORNIN", "inchikey": "BRVXVMOWTHQKHC-NHTJSLHDSA-N", "smiles": "C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C([C@@H](C[C@H](C(/C=C[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)/C)O"}, {"compound_id": 3242869, "pref_name": "9,10-DICHLORO-12-HYDROXYOCTADECANOIC ACID", "inchikey": "AODBHFIRNOOMDL-UHFFFAOYSA-N", "inchi": "InChI=1/C18H34Cl2O3/c1-2-3-4-8-11-15(21)14-17(20)16(19)12-9-6-5-7-10-13-18(22)23/h15-17,21H,2-14H2,1H3,(H,22,23)", "smiles": "O=C(O)CCCCCCCC(Cl)C(Cl)CC(O)CCCCCC"}, {"compound_id": 3432349, "pref_name": "1-(4,5-DIHYDRO-5-(4-METHOXYPHENYL)-3-(NAPHTH-1-YL)-1H-PYRAZOL-1-YL)ETHANONE ", "inchikey": "YUTPRLHWKSXVGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O2/c1-15(25)24-22(17-10-12-18(26-2)13-11-17)14-21(23-24)20-9-5-7-16-6-3-4-8-19(16)20/h3-13,22H,14H2,1-2H3", "smiles": "COc1ccc(cc1)C2CC(=NN2C(=O)C)c3cccc4ccccc34"}, {"compound_id": 3194867, "pref_name": "5H-CYCLOPENTA[H]QUINAZOLINE, 6,6A,7,8,9,9A-HEXAHYDRO-7,7,8,9,9-PENTAMETHYL-", "inchikey": "QKABJOXIAJBLQX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2/c1-10-15(2,3)12-7-6-11-8-17-9-18-14(11)13(12)16(10,4)5/h8-10,12-13H,6-7H2,1-5H3", "smiles": "CC1C(C)(C)C2CCc3cncnc3C2C1(C)C"}, {"compound_id": 3252392, "pref_name": "5'-ISOPROPYL-2'-METHYLPROPIOPHENONE", "inchikey": "ITZRSUKOUHROOX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h6-9H,5H2,1-4H3", "smiles": "CCC(=O)c1c(C)ccc(c1)C(C)C"}, {"compound_id": 3220634, "pref_name": "N-BENZOYLPIPERIDINE", "inchikey": "YXTROGRGRSPWKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2", "smiles": "O=C(N1CCCCC1)c1ccccc1"}, {"compound_id": 3452762, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-HEXANAMIDOPROPANETHIOATE", "inchikey": "AUOSVICBDVUPQK-RBUKOAKNSA-N", "inchi": "InChI=1S/C24H31NO2S/c1-4-5-7-12-23(26)25-19(3)24(27)28-18(2)17-20-13-15-22(16-14-20)21-10-8-6-9-11-21/h6,8-11,13-16,18-19H,4-5,7,12,17H2,1-3H3,(H,25,26)/t18-,19+/m0/s1", "smiles": "CCCCCC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(cc1)c2ccccc2"}, {"compound_id": 3260101, "pref_name": "3-ETHYL-5-[(1-METHYL-2-PYRROLIDINYLIDENE)ETHYLIDENE]-2-THIOXOOXAZOLIDIN-4-ONE", "inchikey": "YADMFLGOGVPZGG-UHFFFAOYSA-N", "inchi": "InChI=1/C12H16N2O2S/c1-3-14-11(15)10(16-12(14)17)7-6-9-5-4-8-13(9)2/h6-7H,3-5,8H2,1-2H3", "smiles": "O=C1C(OC(=S)N1CC)=CC=C2N(C)CCC2"}, {"compound_id": 3259772, "pref_name": "1-ETHYL-1-METHYLPROP-2-YNYL CARBAMATE", "inchikey": "GXCDLJXPZVCHBX-UHFFFAOYSA-N", "inchi": "InChI=1/C7H11NO2/c1-4-7(3,5-2)10-6(8)9/h1H,5H2,2-3H3,(H2,8,9)", "smiles": "O=C(OC(C#C)(C)CC)N"}, {"compound_id": 3445978, "pref_name": "(NAPHTHALEN-1-YLOXY)-ACETIC ACID(2-HYDROXY-BENZYLIDENE)-HYDRAZIDE", "inchikey": "VUXGUHJZBJKLFL-UDWIEESQSA-N", "inchi": "InChI=1S/C19H16N2O3/c22-17-10-4-2-7-15(17)12-20-21-19(23)13-24-18-11-5-8-14-6-1-3-9-16(14)18/h1-12,22H,13H2,(H,21,23)/b20-12+", "smiles": "Oc1ccccc1\\C=N\\NC(=O)COc2cccc3ccccc23"}, {"compound_id": 3238279, "pref_name": "CHLOROGENIN", "inchikey": "PZNPHSFXILSZTM-JUGSJECZSA-N", "inchi": "InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1", "smiles": "C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1"}, {"compound_id": 3261302, "pref_name": "2-METHYL-2-[[(1-OXONONYL)OXY]METHYL]PROPANE-1,3-DIYL DINONAN-1-OATE", "inchikey": "JMYBRXSQFQZFFB-UHFFFAOYSA-N", "inchi": "InChI=1/C32H60O6/c1-5-8-11-14-17-20-23-29(33)36-26-32(4,27-37-30(34)24-21-18-15-12-9-6-2)28-38-31(35)25-22-19-16-13-10-7-3/h5-28H2,1-4H3", "smiles": "O=C(OCC(C)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CCCCCCCC"}, {"compound_id": 3252227, "pref_name": "DESMOSINE", "inchikey": "VEVRNHHLCPGNDU-UHFFFAOYSA-O", "inchi": "InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1", "smiles": "NC(CCCC[n+]1cc(CCC(N)C(O)=O)c(CCCC(N)C(O)=O)c(CCC(N)C(O)=O)c1)C(O)=O"}, {"compound_id": 3234449, "pref_name": "DIPHENYL SULFIDE", "inchikey": "LTYMSROWYAPPGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H", "smiles": "S(c1ccccc1)c1ccccc1"}, {"compound_id": 3207872, "pref_name": "[4-[(2-CHLOROPHENYL)[4-(DIMETHYLAMINO)PHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE]DIMETHYLAMMONIUM CHLORIDE", "inchikey": "GRPFBMKYXAYEJM-UHFFFAOYSA-M", "inchi": "InChI=1/C23H24ClN2.ClH/c1-25(2)19-13-9-17(10-14-19)23(21-7-5-6-8-22(21)24)18-11-15-20(16-12-18)26(3)4;/h5-16H,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].ClC=1C=CC=CC1C(C2=CC=C(C=C2)N(C)C)=C3C=CC(C=C3)=[N+](C)C"}, {"compound_id": 3457085, "pref_name": "2-(4-CHLOROPHENYL)-2-CYANO-5-HYDROXY-1,3-DITHIANE", "inchikey": "SMOLVSBOLUXSNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClNOS2/c12-9-3-1-8(2-4-9)11(7-13)15-5-10(14)6-16-11/h1-4,10,14H,5-6H2", "smiles": "OC1CSC(SC1)(C#N)c2ccc(Cl)cc2"}, {"compound_id": 3224787, "pref_name": "2,6,8-TRIMETHYL-4-NONANONE", "inchikey": "GFWVDQCGGDBTBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-11H,6-8H2,1-5H3", "smiles": "CC(C)CC(C)CC(=O)CC(C)C"}, {"compound_id": 3253056, "pref_name": "ACETAMIDE, N,N'-BIS(9,10-DIHYDRO-9,10-DIOXO-1,5-ANTHRACENEDIYL)BIS-", "inchikey": "FKRYJILJIVPKTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2O4/c1-9(21)19-13-7-3-5-11-15(13)17(23)12-6-4-8-14(20-10(2)22)16(12)18(11)24/h3-8H,1-2H3,(H,19,21)(H,20,22)", "smiles": "CC(=O)Nc1cccc2c1C(=O)c1c(c(NC(=O)C)ccc1)C2=O"}, {"compound_id": 3251658, "pref_name": "1-DECANOL, 2-OCTYL-", "inchikey": "JYZLSYFPFQTNNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O/c1-3-5-7-9-11-13-15-18(17-19)16-14-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3", "smiles": "CCCCCCCCC(CO)CCCCCCCC"}, {"compound_id": 3227379, "pref_name": "C13 ALCOHOL, 2 EO, 3 PO", "inchikey": "MDOGZEGXQFHSTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-17-29-21-24(2)31-23-26(4)32-22-25(3)30-20-19-28-18-16-27/h24-27H,5-23H2,1-4H3", "smiles": "CCCCCCCCCCCCCOCC(OCC(OCC(C)OCCOCCO)C)C"}, {"compound_id": 3251471, "pref_name": "[D-ASP\u00b3,DMADDA5]MC\u2010RR", "inchikey": "SZNUVOZIIWMKCN-KSLDGVDMSA-N", "inchi": "InChI=1S/C47H71N13O12/c1-25(22-26(2)36(61)23-30-12-8-7-9-13-30)16-17-31-27(3)39(64)58-34(44(69)70)18-19-38(63)60(6)29(5)41(66)54-28(4)40(65)57-33(15-11-21-53-47(50)51)43(68)59-35(45(71)72)24-37(62)55-32(42(67)56-31)14-10-20-52-46(48)49/h7-9,12-13,16-17,22,26-28,31-36,61H,5,10-11,14-15,18-21,23-24H2,1-4,6H3,(H,54,66)(H,55,62)(H,56,67)(H,57,65)(H,58,64)(H,59,68)(H,69,70)(H,71,72)(H4,48,49,52)(H4,50,51,53)/b17-16+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@@H](O)Cc1ccccc1"}, {"compound_id": 3427531, "pref_name": "2'-B-METHYL-GUANOSINE", "inchikey": "NVKAMPJSWMHVDK-GITKWUPZSA-N", "inchi": "InChI=1S/C11H15N5O5/c1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19/h3-4,6,9,17-18,20H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,9-,11-/m1/s1", "smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n2cnc3C(=O)NC(=Nc23)N"}, {"compound_id": 3428455, "pref_name": "(Z)-METHYL 4-((2-BUTYL-5-((3-((2-METHYLTHIAZOL-4-YL)METHYL)-2,5-DIOXO-1-PROPYLIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE ", "inchikey": "OOMNEZVAQYGZNO-OYKKKHCWSA-N", "inchi": "InChI=1S/C28H33N5O4S/c1-5-7-8-25-29-15-23(32(25)16-20-9-11-21(12-10-20)27(35)37-4)14-24-26(34)31(13-6-2)28(36)33(24)17-22-18-38-19(3)30-22/h9-12,14-15,18H,5-8,13,16-17H2,1-4H3/b24-14-", "smiles": "CCCCc1ncc(\\C=C\\2/N(Cc3csc(C)n3)C(=O)N(CCC)C2=O)n1Cc4ccc(cc4)C(=O)OC"}, {"compound_id": 3229759, "pref_name": "4-CHLOROBENZOHYDRAZIDE", "inchikey": "PKBGHORNUFQAAW-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)", "smiles": "NNC(=O)c1ccc(Cl)cc1"}, {"compound_id": 3227882, "pref_name": "C.I. ACID VIOLET 43", "inchikey": "GTKIEPUIFBBXJQ-UHFFFAOYSA-M", "inchi": "InChI=1/C21H15NO6S.Na/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25;/h2-10,22-23H,1H3,(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].Cc1ccc(Nc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)c(c1)S(=O)(=O)[O-]"}, {"compound_id": 3447718, "pref_name": "PENTYL 2-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZOATE", "inchikey": "UIYCGHXNWMNXEW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClNO4/c1-2-3-6-11-26-20(25)16-12-13(9-10-17(16)21)22-18(23)14-7-4-5-8-15(14)19(22)24/h9-10,12H,2-8,11H2,1H3", "smiles": "CCCCCOC(=O)c1cc(ccc1Cl)N2C(=O)C3=C(CCCC3)C2=O"}, {"compound_id": 3437715, "pref_name": "2-CHLORO-3-[3-(2,5-DICHLOROTHIOPHEN-3-YL)-4,5-DIHYDRO-1HPYRAZOL-5-YL]-8-METHYLQUINOLINE", "inchikey": "APIFRSHWKYCEEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H12Cl3N3S/c1-8-3-2-4-9-5-10(16(19)21-15(8)9)12-7-13(23-22-12)11-6-14(18)24-17(11)20/h2-6,12,22H,7H2,1H3", "smiles": "Cc1cccc2cc(C3CC(=NN3)c4cc(Cl)sc4Cl)c(Cl)nc12"}, {"compound_id": 3200672, "pref_name": "2,6-DIMETHYL-4H-PYRAN-4-ONE", "inchikey": "VSYFZULSKMFUJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3", "smiles": "CC1=CC(=O)C=C(O1)C"}, {"compound_id": 3458946, "pref_name": "2-(E)-(4-METHYL)BENZYLIDENE-6-(N-METHYL-N-PHENYLAMINOMETHYL)CYCLOHEXANONE", "inchikey": "WTLSJZLHVDPJEX-XDJHFCHBSA-N", "inchi": "InChI=1S/C22H25NO/c1-17-11-13-18(14-12-17)15-19-7-6-8-20(22(19)24)16-23(2)21-9-4-3-5-10-21/h3-5,9-15,20H,6-8,16H2,1-2H3/b19-15+", "smiles": "CN(CC1CCC\\C(=C/c2ccc(C)cc2)\\C1=O)c3ccccc3"}, {"compound_id": 3452695, "pref_name": "N1-(6-(4-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBONYL)BENZAMIDO)HEXYL)-N4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)TEREPHTHALAMIDE", "inchikey": "VAAJZKLAYCJXFP-UHFFFAOYSA-N", "inchi": "InChI=1S/C51H63N3O4/c1-33-30-41-43(51(8,9)27-26-49(41,4)5)32-39(33)44(55)34-14-16-35(17-15-34)45(56)52-28-12-10-11-13-29-53-46(57)36-18-20-37(21-19-36)47(58)54-38-22-23-40-42(31-38)50(6,7)25-24-48(40,2)3/h14-23,30-32H,10-13,24-29H2,1-9H3,(H,52,56)(H,53,57)(H,54,58)", "smiles": "Cc1cc2c(cc1C(=O)c3ccc(cc3)C(=O)NCCCCCCNC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C"}, {"compound_id": 3437574, "pref_name": "5-((2,4-DIMETHYLPHENYLAMINO)(HEPTAN-2-YL(4-NEOPENTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE", "inchikey": "YJCSDJWCEZYZLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H48N2O4/c1-10-11-12-13-25(4)36(22-27-17-15-26(16-18-27)21-33(5,6)7)30(35-28-19-14-23(2)20-24(28)3)29-31(37)39-34(8,9)40-32(29)38/h14-20,25,35H,10-13,21-22H2,1-9H3", "smiles": "CCCCCC(C)N(Cc1ccc(CC(C)(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(C)cc3C"}, {"compound_id": 3437291, "pref_name": "2-(4-FLUOROPHENYL)-5,6-BIS(4-METHOXYPHENYL)IMIDAZO[2,1-B][1,3,4]THIADIAZOLE", "inchikey": "RTLWFNVNMMIXMB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18FN3O2S/c1-29-19-11-5-15(6-12-19)21-22(16-7-13-20(30-2)14-8-16)28-24(26-21)31-23(27-28)17-3-9-18(25)10-4-17/h3-14H,1-2H3", "smiles": "COc1ccc(cc1)c2nc3sc(nn3c2c4ccc(OC)cc4)c5ccc(F)cc5"}, {"compound_id": 3214238, "pref_name": "(1-PHENYLETHYL)XYLENE", "inchikey": "GNPWYHFXSMINJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H18/c1-12-8-7-11-16(13(12)2)14(3)15-9-5-4-6-10-15/h4-11,14H,1-3H3", "smiles": "CC(c1ccccc1)c2cccc(C)c2C"}, {"compound_id": 3428576, "pref_name": "TRIDECANE", "inchikey": "IIYFAKIEWZDVMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3", "smiles": "CCCCCCCCCCCCC"}, {"compound_id": 3447201, "pref_name": "METHYL 1-(2-(3,5-DICHLOROPHENYL)PROPAN-2-YL)-4-((HYDROXYIMINO)METHYL)-2-OXO-3-PHENYL-2,3-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE", "inchikey": "ICNKTYBKVRVREV-BRJLIKDPSA-N", "inchi": "InChI=1S/C22H20Cl2N2O4/c1-21(2,15-9-17(23)11-18(24)10-15)26-13-16(12-25-29)22(19(26)27,20(28)30-3)14-7-5-4-6-8-14/h4-13,29H,1-3H3/b25-12+", "smiles": "COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cc(Cl)cc(Cl)c2)\\C=N\\O)c3ccccc3"}, {"compound_id": 3250511, "pref_name": "BENZOIC ACID, 2-IODO-", "inchikey": "CJNZAXGUTKBIHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)", "smiles": "OC(=O)c1c(I)cccc1"}, {"compound_id": 3239069, "pref_name": "2-(2-HYDROXYETHOXY)ETHYL OCTANOATE", "inchikey": "NDYHDTGNPTWQMI-UHFFFAOYSA-N", "smiles": "CCCCCCCC(=O)OCCOCCO"}, {"compound_id": 3452367, "pref_name": "4-(4-(DIMETHYLAMINO)BENZYLIDENE AMINO)NAPHTHALENE-1,2-DIONE", "inchikey": "MGICRFMZPIRZAN-NDENLUEZSA-N", "inchi": "InChI=1S/C19H16N2O2/c1-21(2)14-9-7-13(8-10-14)12-20-17-11-18(22)19(23)16-6-4-3-5-15(16)17/h3-12H,1-2H3/b20-12-", "smiles": "CN(C)c1ccc(\\C=N/C2=CC(=O)C(=O)c3ccccc23)cc1"}, {"compound_id": 3439310, "pref_name": "4-(3-((DIMETHYLAMINO)METHYL)-7-METHYLIMIDAZO[1,2-A]PYRIDIN-2-YL)BENZENE-1,3-DIOL", "inchikey": "VAYRKWXGGPOOQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19N3O2/c1-11-6-7-20-14(10-19(2)3)17(18-16(20)8-11)13-5-4-12(21)9-15(13)22/h4-9,21-22H,10H2,1-3H3", "smiles": "CN(C)Cc1c(nc2cc(C)ccn12)c3ccc(O)cc3O"}, {"compound_id": 3254300, "pref_name": "BENZOIC ACID, 2-[(4-HYDROXYPHENYL)AZO]-", "inchikey": "DWQOTEPNRWVUDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,15H,(H,17,18)", "smiles": "OC(=O)c1ccccc1NN=C1C=CC(=O)C=C1"}, {"compound_id": 2323935, "pref_name": "TROPIFEXOR", "inchikey": "VYLOOGHLKSNNEK-PIIMJCKOSA-N", "inchi": "InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+", "smiles": "O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1"}, {"compound_id": 3449027, "pref_name": "1-BENZYL-3-((3,4-DICHLOROPHENYL)(HYDROXY)METHYL)PIPERIDIN-2-ONE", "inchikey": "JUCFSJPYMAGOEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19Cl2NO2/c20-16-9-8-14(11-17(16)21)18(23)15-7-4-10-22(19(15)24)12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15,18,23H,4,7,10,12H2", "smiles": "OC(C1CCCN(Cc2ccccc2)C1=O)c3ccc(Cl)c(Cl)c3"}, {"compound_id": 3220080, "pref_name": "CYANOGEN IODIDE", "inchikey": "WPBXOELOQKLBDF-UHFFFAOYSA-N", "inchi": "InChI=1/CIN/c2-1-3", "smiles": "IC#N"}, {"compound_id": 3192845, "pref_name": "1-METHYL-2-(OCTADECYLOXY)-2-OXOETHYL LACTATE", "inchikey": "FWTCVFCYYLOCAU-UHFFFAOYSA-N", "inchi": "InChI=1/C24H46O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-24(27)22(3)29-23(26)21(2)25/h21-22,25H,4-20H2,1-3H3", "smiles": "O=C(OCCCCCCCCCCCCCCCCCC)C(OC(=O)C(O)C)C"}, {"compound_id": 3206275, "pref_name": "METHYL ACETOPYRUVATE", "inchikey": "OMHOEQINEXASKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8O4/c1-4(7)3-5(8)6(9)10-2/h3H2,1-2H3", "smiles": "COC(=O)C(=O)CC(=O)C"}, {"compound_id": 2127296, "pref_name": "MASITINIB", "inchikey": "WJEOLQLKVOPQFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)", "smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1"}, {"compound_id": 3209789, "pref_name": "2(3H)-THIOPHENONE, DIHYDRO-", "inchikey": "KMSNYNIWEORQDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2", "smiles": "O=C1CCCS1"}, {"compound_id": 3219607, "pref_name": "PHENOL, 4-[[4-(PHENYLAMINO)PHENYL]AMINO]-", "inchikey": "JWKZWDVKRDSMLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16N2O/c21-18-12-10-17(11-13-18)20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19-21H", "smiles": "Oc1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1"}, {"compound_id": 3448217, "pref_name": "2,2-DICHLORO-N-(4-CHLOROPHENYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "VCKVDHBRKUODQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14Cl3NO/c1-3-12(8(2)13(12,15)16)11(18)17-10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3,(H,17,18)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)Nc2ccc(Cl)cc2"}, {"compound_id": 3196776, "pref_name": "3-NITROSTYRENE", "inchikey": "SYZVQXIUVGKCBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1H2", "smiles": "[O-][N+](=O)c1cc(C=C)ccc1"}, {"compound_id": 3456597, "pref_name": "1-(2-(BENZO[D]THIAZOL-2-YL)PROPAN-2-YL)-4-METHYL-3-(2-(TRIFLUOROMETHYL)PHENYL)-1H-PYRROL-2(5H)-ONE", "inchikey": "ROIMBHVMCBFVML-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19F3N2OS/c1-13-12-27(21(2,3)20-26-16-10-6-7-11-17(16)29-20)19(28)18(13)14-8-4-5-9-15(14)22(23,24)25/h4-11H,12H2,1-3H3", "smiles": "CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccccc4C(F)(F)F"}, {"compound_id": 3457961, "pref_name": "ISOARAGOSIDE", "inchikey": "PAEYNMRPKFXABW-ANTZXPAXSA-N", "inchi": "InChI=1S/C34H44O19/c35-12-21-25(42)27(44)29(46)33(50-21)52-30-26(43)22(14-48-23(40)8-4-15-1-5-17(36)6-2-15)51-34(47-10-9-16-3-7-18(37)19(38)11-16)31(30)53-32-28(45)24(41)20(39)13-49-32/h1-8,11,20-22,24-39,41-46H,9-10,12-14H2/b8-4+/t20-,21+,22+,24-,25+,26+,27-,28+,29+,30-,31+,32-,33-,34+/m0/s1", "smiles": "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)\\C=C\\c3ccc(O)cc3)O[C@@H](OCCc4ccc(O)c(O)c4)[C@@H]2O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3215295, "pref_name": "AICA RIBONUCLEOTIDE", "inchikey": "NOTGFIUVDGNKRI-UUOKFMHZSA-N", "inchi": "InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1", "smiles": "O=P(O)(O)OCC2OC(n1cnc(C(=O)N)c1N)C(O)C2O"}, {"compound_id": 3200840, "pref_name": "2,5(1,5-,2,4 OR 1,4)-DIMETHYL-3,6,9,12-TETRAOXATRIDECAN-1-OL", "inchikey": "SYIGFFSZORSQQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H24O5/c1-10(8-12)16-9-11(2)15-7-6-14-5-4-13-3/h10-12H,4-9H2,1-3H3", "smiles": "COCCOCCOC(C)COC(C)CO"}, {"compound_id": 3195376, "pref_name": "5-[3-[(4'-CHLORO[1,1'-BIPHENYL]-4-YL)OXY]PROPOXY]-6-METHYLPYRIMIDINE-2,4-DIAMINE HYDROCHLORIDE", "inchikey": "RUMUFGOFNCESLK-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21ClN4O2.ClH/c1-13-18(19(22)25-20(23)24-13)27-12-2-11-26-17-9-5-15(6-10-17)14-3-7-16(21)8-4-14;/h3-10H,2,11-12H2,1H3,(H4,22,23,24,25);1H", "smiles": "Cl.ClC=1C=CC(=CC1)C2=CC=C(OCCCOC=3C(=NC(=NC3C)N)N)C=C2"}, {"compound_id": 3251088, "pref_name": "1-PROPANOL, 2-[2-(BENZOYLOXY)PROPOXY]-, 1-BENZOATE", "inchikey": "LXODQLXKQIJVNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22O5/c1-15(13-24-19(21)17-9-5-3-6-10-17)23-14-16(2)25-20(22)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3/t15-,16+/m0/s1", "smiles": "CC(COC(=O)c1ccccc1)OCC(C)OC(=O)c1ccccc1"}, {"compound_id": 3439262, "pref_name": "2-[5-(4-BROMOPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1,3-BENZOTHIAZOLE-6-SULFONAMIDE", "inchikey": "YJDRYKUXSVVZPZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H10BrF3N4O2S2/c18-10-3-1-9(2-4-10)13-8-15(17(19,20)21)24-25(13)16-23-12-6-5-11(29(22,26)27)7-14(12)28-16/h1-8H,(H2,22,26,27)", "smiles": "NS(=O)(=O)c1ccc2nc(sc2c1)n3nc(cc3c4ccc(Br)cc4)C(F)(F)F"}, {"compound_id": 3448289, "pref_name": "2-(4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-Y1)-5-TRIFLUOROMETHYL-1,3,4-OXADIAZOLE", "inchikey": "YZOZBMFAALMDDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8ClF3N4O/c1-3-4-5(10)6(17(2)16-4)7-14-15-8(18-7)9(11,12)13/h3H2,1-2H3", "smiles": "CCc1nn(C)c(c1Cl)c2oc(nn2)C(F)(F)F"}, {"compound_id": 3458934, "pref_name": "RAC-2-(E)-BENZYLIDENE-6-(N-METHYL-N-(M-TOLYL)AMINOMETHYL)-1-(3-METHOXY)PHENYLCYCLOHEXANOL", "inchikey": "FDQJPRYCFFUBSE-LYBHJNIJSA-N", "inchi": "InChI=1S/C29H33NO2/c1-22-10-7-16-27(18-22)30(2)21-26-15-8-13-24(19-23-11-5-4-6-12-23)29(26,31)25-14-9-17-28(20-25)32-3/h4-7,9-12,14,16-20,26,31H,8,13,15,21H2,1-3H3/b24-19+", "smiles": "COc1cccc(c1)C2(O)C(CN(C)c3cccc(C)c3)CCC/C/2=C\\c4ccccc4"}, {"compound_id": 3232216, "pref_name": "SCUTELLAREIN", "inchikey": "JVXZRQGOGOXCEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H", "smiles": "c1cc(ccc1c1cc(=O)c2c(cc(c(c2O)O)O)o1)O"}, {"compound_id": 3197937, "pref_name": "TOLYLFLUANID", "inchikey": "HYVWIQDYBVKITD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3", "smiles": "O=S(=O)(N(SC(Cl)(Cl)F)c1ccc(cc1)C)N(C)C"}, {"compound_id": 2127763, "pref_name": "PF-03463275", "inchikey": "KYLOBHXXQOZRKK-FICVDOATSA-N", "inchi": "InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15+", "smiles": "CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cn(C)cn1"}, {"compound_id": 2127642, "pref_name": "ORVEPITANT", "inchikey": "XWNBGDJPEXZSQM-VZOBGQTKSA-N", "inchi": "InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1", "smiles": "Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1"}, {"compound_id": 3456143, "pref_name": "3-(2-(2,6-DICHLORO-4-(3,3-DICHLOROALLYLOXY)PHENOXY)ETHOXY)-1,4-DIMETHYL-5-P-TOLYL-1H-PYRAZOLE", "inchikey": "UCIUWLAWYFDRIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22Cl4N2O3/c1-14-4-6-16(7-5-14)21-15(2)23(28-29(21)3)32-11-10-31-22-18(24)12-17(13-19(22)25)30-9-8-20(26)27/h4-8,12-13H,9-11H2,1-3H3", "smiles": "Cc1ccc(cc1)c2c(C)c(OCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nn2C"}, {"compound_id": 3433483, "pref_name": "(E)-DIETHYL(3-(BENZYLAMINO)-2-CYANO-1-(METHYLTHIO)-3-OXOPROP-1-ENYLAMINO)(2-FLUOROPHENYL)METHYLPHOSPHONATE", "inchikey": "LPAQCQFICSRWDK-FCDQGJHFSA-N", "inchi": "InChI=1S/C23H27FN3O4PS/c1-4-30-32(29,31-5-2)22(18-13-9-10-14-20(18)24)27-23(33-3)19(15-25)21(28)26-16-17-11-7-6-8-12-17/h6-14,22,27H,4-5,16H2,1-3H3,(H,26,28)/b23-19+", "smiles": "CCOP(=O)(OCC)C(N\\C(=C(\\C#N)/C(=O)NCc1ccccc1)\\SC)c2ccccc2F"}, {"compound_id": 3256238, "pref_name": "1H-PURINE-6,8-DIONE, 7,9-DIHYDRO-", "inchikey": "BYUOBSUZYQAFJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11)", "smiles": "O=c1[nH]c2c([nH]1)c(=O)nc[nH]2"}, {"compound_id": 3225224, "pref_name": "ETHYL 4-CHLORO-2-METHYLTHIO-5-PYRIMIDINECARBOXYLATE", "inchikey": "SNNHLSHDDGJVDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3", "smiles": "CCOC(=O)c1cnc(SC)nc1Cl"}, {"compound_id": 3457987, "pref_name": "(4-ISOPROPYL-2-METHYL-5-OXO-1-PHENYL-2,5-DIHYDRO-1H-PYRAZOL-3-YL)METHYL 2-(2-(2,3-DIMETHYLPHENYLAMINO)BENZAMIDO)ACETATE", "inchikey": "OZWVAFVSYGXOHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H34N4O4/c1-20(2)29-27(34(5)35(31(29)38)23-13-7-6-8-14-23)19-39-28(36)18-32-30(37)24-15-9-10-16-26(24)33-25-17-11-12-21(3)22(25)4/h6-17,20,33H,18-19H2,1-5H3,(H,32,37)", "smiles": "CC(C)C1=C(COC(=O)CNC(=O)c2ccccc2Nc3cccc(C)c3C)N(C)N(C1=O)c4ccccc4"}, {"compound_id": 3201200, "pref_name": "2-ETHYL-2-(HYDROXYMETHYL)PROPANE-1,3-DIYL ADIPATE", "inchikey": "RNADTQNGMQIJIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H20O5/c1-2-12(7-13)8-16-10(14)5-3-4-6-11(15)17-9-12/h13H,2-9H2,1H3", "smiles": "CCC1(CO)COC(=O)CCCCC(=O)OC1"}, {"compound_id": 3432653, "pref_name": "3-METHYL-7-(4-METHYLPHENYL)-8,9-DIPHENYL-7H-PYRROLO[3,2-E][1,2,4]TRIAZOLO[4,3-C]PYRIMIDINE", "inchikey": "VVQRGSFHUGNBFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21N5/c1-18-13-15-22(16-14-18)32-25(21-11-7-4-8-12-21)23(20-9-5-3-6-10-20)24-26(32)28-17-31-19(2)29-30-27(24)31/h3-17H,1-2H3", "smiles": "Cc1ccc(cc1)n2c(c3ccccc3)c(c4ccccc4)c5c2ncn6c(C)nnc56"}, {"compound_id": 3222087, "pref_name": "(TERT-DODECYLTHIO)ACETIC ACID", "inchikey": "LNRGMECDIPGOEV-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O2S/c1-10(13(5,6)12(2,3)4)14(7,8)17-9-11(15)16/h10H,9H2,1-8H3,(H,15,16)", "smiles": "O=C(O)CSC(C)(C)C(C)C(C)(C)C(C)(C)C"}, {"compound_id": 3228469, "pref_name": "SARRACINE", "inchikey": "YMUQRQKYYOWGPN-MBQDPZAHSA-N", "inchi": "InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5-/t14-,15-,16-/m1/s1", "smiles": "C/C=C(/C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=CC)/CO"}, {"compound_id": 3229752, "pref_name": "BEHENAMIDE MEA", "inchikey": "XHFWUECSNJWBJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h26H,2-23H2,1H3,(H,25,27)", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)NCCO"}, {"compound_id": 3197363, "pref_name": "NAPHTHO(1,2-B)FLUORANTHENE", "inchikey": "LFGDHICYJIULAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-7-16-15(6-1)12-13-19-21-11-5-10-20-17-8-3-4-9-18(17)23(24(20)21)14-22(16)19/h1-14H", "smiles": "C1=CC=C2C(=C1)C1=CC=CC3=C4C=CC5=CC=CC=C5C4=CC2=C13"}, {"compound_id": 3258147, "pref_name": "3-(SEC-BUTYL)-6-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE, SODIUM SALT", "inchikey": "BESNWHPNXKQCJW-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2O2.Na/c1-4-7(3)11-8(12)5-6(2)10-9(11)13;/h5,7H,4H2,1-3H3,(H,10,13);/q;+1", "smiles": "[Na+].CCC(C)N1C(=O)NC(=CC1=O)C"}, {"compound_id": 3430695, "pref_name": "3-(2-(METHOXYIMINO)-2-PHENYLETHOXY)-2-PHENYL-4H-CHROMEN-4-ONE", "inchikey": "MAHYQGTVUJFLKH-QQTULTPQSA-N", "inchi": "InChI=1S/C24H19NO4/c1-27-25-20(17-10-4-2-5-11-17)16-28-24-22(26)19-14-8-9-15-21(19)29-23(24)18-12-6-3-7-13-18/h2-15H,16H2,1H3/b25-20-", "smiles": "CO\\N=C(\\COC1=C(Oc2ccccc2C1=O)c3ccccc3)/c4ccccc4"}, {"compound_id": 2125767, "pref_name": "AMIKACIN", "inchikey": "LKCWBDHBTVXHDL-RMDFUYIESA-N", "inchi": "InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1", "smiles": "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O"}, {"compound_id": 3222388, "pref_name": "PHENOL, 4,4'-[OXYBIS(METHYLENE)]BIS[2,6-BIS(1,1-DIMETHYLETHYL)-", "inchikey": "HWCZIOQRLAPHDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H46O3/c1-27(2,3)21-13-19(14-22(25(21)31)28(4,5)6)17-33-18-20-15-23(29(7,8)9)26(32)24(16-20)30(10,11)12/h13-16,31-32H,17-18H2,1-12H3", "smiles": "CC(C)(C)C1=CC(COCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C"}, {"compound_id": 3199822, "pref_name": "BENZENEMETHANAMINE, 4-AMINO-N-METHYL-", "inchikey": "FTAMTADBFJSWRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3", "smiles": "CNCc1ccc(N)cc1"}, {"compound_id": 3262254, "pref_name": "(-)-D-ARGININE HYDRATE", "inchikey": "JVDHWXLTNDKLIZ-PGMHMLKASA-N", "inchi": "InChI=1/C6H14N4O2.H2O/c7-4(5(11)12)2-1-3-10-6(8)9;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H2", "smiles": "O.N[C@H](CCCNC(=N)N)C(=O)O"}, {"compound_id": 3200524, "pref_name": "TAXAMAIRIN A", "inchikey": "LKWPNJGNAHHUDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O4/c1-11(2)13-9-14-15(19(24)20(13)25-5)8-12-6-7-18(23)21(3,4)16(12)10-17(14)22/h6-11,24H,1-5H3", "smiles": "COc1c(O)c2C=C3C=CC(=O)C(C)(C)C3=CC(=O)c2cc1C(C)C"}, {"compound_id": 3194666, "pref_name": "METHYL 4-CHLORO-3-PHENYL-DL-ALANINATE HYDROCHLORIDE", "inchikey": "ASDQNFHVGOPSDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO2/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6,10H,2,7,13H2,1H3", "smiles": "[H+].[Cl-].CCOC(=O)C(N)Cc1ccc(Cl)cc1"}, {"compound_id": 3193803, "pref_name": "ALLYL CYCLOHEXYL HEXANOATE", "inchikey": "MMVNCZIEXUKMHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O2/c1-2-13-17-15(16)12-8-4-7-11-14-9-5-3-6-10-14/h2,14H,1,3-13H2", "smiles": "C=CCOC(=O)CCCCCC1CCCCC1"}, {"compound_id": 3459595, "pref_name": "(2S,4AR,8R,8AR)-4,7-DIMETHYL-2-(2,3,4-TRIMETHOXYPHENYL)-3,4,4A,5,8,8A-HEXAHYDRO-2H-CHROMENE-4,8-DIOL", "inchikey": "YIOSTDZDYFFVHN-YNQOBSGYSA-N", "inchi": "InChI=1S/C20H28O6/c1-11-6-8-13-18(16(11)21)26-15(10-20(13,2)22)12-7-9-14(23-3)19(25-5)17(12)24-4/h6-7,9,13,15-16,18,21-22H,8,10H2,1-5H3/t13-,15+,16-,18-,20?/m1/s1", "smiles": "COc1ccc([C@@H]2CC(C)(O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)c(OC)c1OC"}, {"compound_id": 3430533, "pref_name": "METHYL PROTOCATECHUATE", "inchikey": "CUFLZUDASVUNOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3", "smiles": "COC(=O)c1ccc(O)c(O)c1"}, {"compound_id": 3123125, "pref_name": "BEMNIFOSBUVIR", "inchikey": "OISLSHLAXHALQZ-HEOQURLSSA-N", "inchi": "InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)/t14-,16+,18+,22+,24+,40?/m0/s1", "smiles": "CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F"}, {"compound_id": 3218963, "pref_name": "DIBUTYLDIOXODISTANNOXANE", "inchikey": "AJZVXTZIQWSLHM-UHFFFAOYSA-N", "inchi": "InChI=1S/2C4H9.3O.2Sn/c2*1-3-4-2;;;;;/h2*1,3-4H2,2H3;;;;;", "smiles": "CCCC[Sn](=O)O[Sn](=O)CCCC"}, {"compound_id": 3226956, "pref_name": "HYPOCHLOROUS ACID, CALCIUM SALT (2:1)", "inchikey": "ZKQDCIXGCQPQNV-UHFFFAOYSA-N", "inchi": "InChI=1S/Ca.2ClO/c;2*1-2/q+2;2*-1", "smiles": "[Ca++].[O-]Cl.[O-]Cl"}, {"compound_id": 3206314, "pref_name": "CYPROTERONE", "inchikey": "DUSHUSLJJMDGTE-LXMMIWJPSA-N", "inchi": "InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12?,13-,14?,15?,16+,20?,21?,22+/m1/s1", "smiles": "CC(=O)[C@@]1(O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5C4(C)C3CCC12C"}, {"compound_id": 3442115, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-1,2,3,4-TETRAHYDROTHIAZOLO[3,4-A]PYRIMIDIN-6-IMINE", "inchikey": "FIZXVHSJZNIDKD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12ClN5O2S/c13-9-3-2-8(6-15-9)7-16-4-1-5-17-10(16)11(18(19)20)21-12(17)14/h2-3,6,14H,1,4-5,7H2", "smiles": "[O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCCN2C(=N)S1"}, {"compound_id": 3439701, "pref_name": "N-(3-MERCAPTO-5-(NAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-4-YL)-2-METHYLBENZAMIDE", "inchikey": "UHJHOWLRKDYZQF-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N4OS/c1-13-7-2-4-10-15(13)19(25)23-24-18(21-22-20(24)26)17-12-6-9-14-8-3-5-11-16(14)17/h2-12H,1H3,(H,22,26)(H,23,25)", "smiles": "Cc1ccccc1C(=O)Nn2c(S)nnc2c3cccc4ccccc34"}, {"compound_id": 3222762, "pref_name": "1,2-BENZENEDICARBOXYLIC ACID, 3,4,5,6-TETRABROMO-, DI-2-PROPENYL ESTER", "inchikey": "FZGLNDYBTGMDDR-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Br4O4/c1-3-5-21-13(19)7-8(14(20)22-6-4-2)10(16)12(18)11(17)9(7)15/h3-4H,1-2,5-6H2", "smiles": "Brc1c(Br)c(Br)c(C(=O)OCC=C)c(C(=O)OCC=C)c1Br"}, {"compound_id": 3218009, "pref_name": "ERLOTINIB M16", "inchikey": "NEEHJGWAKAIBAR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N3O5/c1-4-15-11-16(5-6-19(15)26)25-22-17-12-20(29-9-7-27-2)21(30-10-8-28-3)13-18(17)23-14-24-22/h1,5-6,11-14,26H,7-10H2,2-3H3,(H,23,24,25)", "smiles": "C#Cc1cc(ccc1O)Nc1c2cc(c(cc2ncn1)OCCOC)OCCOC"}, {"compound_id": 3238333, "pref_name": "9-BROMO-6A-FLUORO-11\u00df,17,21-TRIHYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE", "inchikey": "QAEVJNCCRJTPEE-OSNGSNEUSA-N", "inchi": "InChI=1/C24H30BrFO6/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-21(17,3)23(16,25)19(29)10-22(15,4)24(12,31)20(30)11-32-13(2)27/h5-6,8,12,15-16,18-19,29,31H,7,9-11H2,1-4H3", "smiles": "O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C32Br)C"}, {"compound_id": 3259426, "pref_name": "N-ACETYL-N-FORMYL-5-METHOXYKYNURENAMINE", "inchikey": "JYWNYMJKURVPFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)", "smiles": "CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O"}, {"compound_id": 3256388, "pref_name": "CLOPAMIDE", "inchikey": "LBXHRAWDUMTPSE-AOOOYVTPSA-N", "inchi": "InChI=1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)/t9-,10+", "smiles": "C[C@H]1CCC[C@@H](C)N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O"}, {"compound_id": 2125083, "pref_name": "PROPRANOLOL HYDROCHLORIDE", "inchikey": "ZMRUPTIKESYGQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H", "smiles": "CC(C)NCC(O)COc1cccc2ccccc12.Cl"}, {"compound_id": 3454815, "pref_name": "N,N-DIETHYL-5,5-DIMETHYL-1,3-DINITRO-5,6,7,8-TETRAHYDRONAPHTHALEN-2-AMINE", "inchikey": "ZVPIWOHQWAWEKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3O4/c1-5-17(6-2)15-13(18(20)21)10-12-11(14(15)19(22)23)8-7-9-16(12,3)4/h10H,5-9H2,1-4H3", "smiles": "CCN(CC)c1c(cc2c(CCCC2(C)C)c1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3258537, "pref_name": "SPARTEINE-10,17-DIONE", "inchikey": "BUJFCCGYEMOGKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22N2O2/c18-14-10-9-11(13-6-2-4-8-17(13)14)15(19)16-7-3-1-5-12(10)16/h10-13H,1-9H2", "smiles": "C1CCN2[C@H](C1)[C@H]3C[C@@H](C2=O)[C@@H]4CCCCN4C3=O"}, {"compound_id": 3226443, "pref_name": "2-HEXYLTHIOPHENE", "inchikey": "QZVHYFUVMQIGGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3", "smiles": "CCCCCCc1cccs1"}, {"compound_id": 3204589, "pref_name": "1-BENZYL-4-(P-TOLUIDINO)PIPERIDINE-4-CARBOXAMIDE", "inchikey": "FTCXTANXUNVWNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25N3O/c1-16-7-9-18(10-8-16)22-20(19(21)24)11-13-23(14-12-20)15-17-5-3-2-4-6-17/h2-10,22H,11-15H2,1H3,(H2,21,24)", "smiles": "Cc1ccc(NC2(CCN(Cc3ccccc3)CC2)C(=O)N)cc1"}, {"compound_id": 3240752, "pref_name": "ERANTHIN-BETA-D-GLUCOSIDE", "inchikey": "XLZRRNWHQQRALT-PEVLUNPASA-N", "inchi": "InChI=1S/C21H24O10/c1-9-4-12(23)16-13(24)5-14-11(20(16)30-9)3-2-10(7-28-14)8-29-21-19(27)18(26)17(25)15(6-22)31-21/h2,4-5,15,17-19,21-22,24-27H,3,6-8H2,1H3/t15-,17-,18+,19-,21-/m1/s1", "smiles": "CC1=CC(=O)C2=C(C=C3C(=C2O1)CC=C(CO3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O"}, {"compound_id": 3200359, "pref_name": "DIMETHYLSILYLENE BIS(2-ETHYLHEXANOATE)", "inchikey": "GXYALPPHQAMUSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36O4Si/c1-7-11-13-17(9-3,15(19)20)23(5,6)18(10-4,16(21)22)14-12-8-2/h7-14H2,1-6H3,(H,19,20)(H,21,22)", "smiles": "CCCCC(CC)(C(O)=O)[Si](C)(C)C(CC)(CCCC)C(O)=O"}, {"compound_id": 3219647, "pref_name": "2,3-DIMETHYLHEXAN-3-OL", "inchikey": "CGWJMIUMPDDHQC-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O/c1-5-6-8(4,9)7(2)3/h7,9H,5-6H2,1-4H3", "smiles": "OC(C)(CCC)C(C)C"}, {"compound_id": 3245169, "pref_name": "2-METHYLBENZOTHIAZOLE", "inchikey": "DXYYSGDWQCSKKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3", "smiles": "CC1=NC2=CC=CC=C2S1"}, {"compound_id": 3248319, "pref_name": "C10-16-ALKYLDIMETHYL AMINE N-OXIDES", "inchikey": "VHXSGTCOHZCUKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2,3)17/h4-15H2,1-3H3", "smiles": "CCCCCCCCCCCCC[N+](C)(C)[O-]"}, {"compound_id": 3431547, "pref_name": "4-CHLORO-2-(3,4-DICHLOROPHENYLCARBAMOYL)PHENYL OCTYLCARBAMATE ", "inchikey": "KRXKRSZEKGIKFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25Cl3N2O3/c1-2-3-4-5-6-7-12-26-22(29)30-20-11-8-15(23)13-17(20)21(28)27-16-9-10-18(24)19(25)14-16/h8-11,13-14H,2-7,12H2,1H3,(H,26,29)(H,27,28)", "smiles": "CCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)c(Cl)c2"}, {"compound_id": 3428812, "pref_name": "ENILCONAZOLE", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2", "smiles": "Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1"}, {"compound_id": 3217779, "pref_name": "3,6,9,12,15,18,21,24,27-NONAOXAOCTATRIACONTAN-1-OL", "inchikey": "VCEYBRAYNLZUEK-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3241698, "pref_name": "TRIMETHOXY(2,4,4-TRIMETHYLPENTYL)SILANE", "inchikey": "UWSYCPWEBZRZNJ-UHFFFAOYSA-N", "inchi": "InChI=1/C11H26O3Si/c1-10(8-11(2,3)4)9-15(12-5,13-6)14-7/h10H,8-9H2,1-7H3", "smiles": "O(C)[Si](OC)(OC)CC(C)CC(C)(C)C"}, {"compound_id": 3440774, "pref_name": "3-NITRO-PHTHALIC ACID 1-METHYL ESTER 2-[(5R,5AR,8AS,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]ESTER", "inchikey": "UTLOYCVTEIDWHM-NNFXHWNNSA-N", "inchi": "InChI=1S/C31H27NO13/c1-38-22-8-14(9-23(39-2)28(22)40-3)24-16-10-20-21(44-13-43-20)11-17(16)27(18-12-42-30(34)26(18)24)45-31(35)25-15(29(33)41-4)6-5-7-19(25)32(36)37/h5-11,18,24,26-27H,12-13H2,1-4H3/t18-,24+,26+,27-/m0/s1", "smiles": "COC(=O)c1cccc(c1C(=O)O[C@@H]2[C@H]3COC(=O)[C@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25)[N+](=O)[O-]"}, {"compound_id": 3445717, "pref_name": "N'-(1-(2,4-DIHYDROXYPHENYL)ETHYLIDENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE", "inchikey": "BZRPYDCSVJJHNC-FYJGNVAPSA-N", "inchi": "InChI=1S/C20H18N2O4/c1-13(16-10-9-15(23)11-18(16)24)21-22-20(25)12-26-19-8-4-6-14-5-2-3-7-17(14)19/h2-11,23-24H,12H2,1H3,(H,22,25)/b21-13+", "smiles": "C\\C(=N/NC(=O)COc1cccc2ccccc12)\\c3ccc(O)cc3O"}, {"compound_id": 3446864, "pref_name": "4-(4-METHYLPHENYL)-3-PROPARGYLTHIO-4H-1,2,4-TRIAZOLE", "inchikey": "MUENFEPUUDPBQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3S/c1-3-8-16-12-14-13-9-15(12)11-6-4-10(2)5-7-11/h1,4-7,9H,8H2,2H3", "smiles": "Cc1ccc(cc1)n2cnnc2SCC#C"}, {"compound_id": 3432010, "pref_name": "5-METHYL-4-OXO-3-PROPYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE ", "inchikey": "CRLIHEKMCSUDIC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O2S/c1-3-4-14-5-13-10-7(11(14)16)6(2)8(17-10)9(12)15/h5H,3-4H2,1-2H3,(H2,12,15)", "smiles": "CCCN1C=Nc2sc(C(=O)N)c(C)c2C1=O"}, {"compound_id": 3209647, "pref_name": "DIALLYLDIETHYLAMMONIUM CHLORIDE", "inchikey": "IOMDIVZAGXCCAC-UHFFFAOYSA-M", "inchi": "InChI=1/C10H20N.ClH/c1-5-9-11(7-3,8-4)10-6-2;/h5-6H,1-2,7-10H2,3-4H3;1H/q+1;/p-1", "smiles": "[Cl-].C=CC[N+](CC=C)(CC)CC"}, {"compound_id": 3433161, "pref_name": "AUROVERTIN E", "inchikey": "ZPRKRBDMVCYLBR-BGSVYHRFSA-N", "inchi": "InChI=1S/C23H30O7/c1-6-18-22(3)21(26)23(4,30-18)20(25)16(29-22)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10+", "smiles": "CCC1OC2(C)C(O)C(OC1(C)C2O)\\C=C\\C=C\\C=C\\C3=C(C)C(=CC(=O)O3)OC"}, {"compound_id": 3214101, "pref_name": "1-METHYLNONYL ACRYLATE", "inchikey": "GUOJYIXWHMJFDM-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-4-6-7-8-9-10-11-12(3)15-13(14)5-2/h5,12H,2,4,6-11H2,1,3H3", "smiles": "O=C(OC(C)CCCCCCCC)C=C"}, {"compound_id": 3203657, "pref_name": "4,4'-SULPHINYLDIRESORCINOL", "inchikey": "YNHHSHCJKICJLU-UHFFFAOYSA-N", "inchi": "InChI=1/C12H10O5S/c13-7-1-3-11(9(15)5-7)18(17)12-4-2-8(14)6-10(12)16/h1-6,13-16H", "smiles": "O=S(C1=CC=C(O)C=C1O)C2=CC=C(O)C=C2O"}, {"compound_id": 3195534, "pref_name": "BENZENESULFONYL FLUORIDE", "inchikey": "IDIPWEYIBKUDNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5FO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H", "smiles": "FS(=O)(=O)c1ccccc1"}, {"compound_id": 2321935, "pref_name": "METHYLHOMATROPINE", "inchikey": "WKWOJBUWWZTUQV-SPUOUPEWSA-N", "inchi": "InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15+,16?", "smiles": "C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2"}, {"compound_id": 2321654, "pref_name": "OSORESNONTRINE", "inchikey": "BZTIJCSHNVZMES-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22)", "smiles": "O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1"}, {"compound_id": 3246402, "pref_name": "ETHYL 3,4,5,7-TETRAHYDRO-3-OXOISOXAZOLO(5,4-C)PYRIDINE-6(2H)-CARBOXYLATE", "inchikey": "VCEIKKVLKZUXGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12N2O4/c1-2-14-9(13)11-4-3-6-7(5-11)15-10-8(6)12/h2-5H2,1H3,(H,10,12)", "smiles": "CCOC(=O)N1CCc2c(C1)o[nH]c2=O"}, {"compound_id": 3442145, "pref_name": "3'-HYDROXYPROPYL-2-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]ACETATE", "inchikey": "CLTKHVJTIQPLCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H26ClN5O5/c1-3-23(10-14-5-6-16(19)20-9-14)18-15(24(27)28)11-22(13-21(18)2)12-17(26)29-8-4-7-25/h5-6,9,25H,3-4,7-8,10-13H2,1-2H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(CN(CC(=O)OCCCO)CN2C)[N+](=O)[O-]"}, {"compound_id": 3258953, "pref_name": "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-OCTADECAOXAPENTAPENTACONTAN-55-OL", "inchikey": "UCMLBGMTMUQKFK-UHFFFAOYSA-N", "smiles": "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3249515, "pref_name": "2-ETHYLHEXYL HEXYL PHTHALATE", "inchikey": "BZGXQJVPKYXMDX-UHFFFAOYSA-N", "smiles": "CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC"}, {"compound_id": 2124786, "pref_name": "NITROGEN", "inchikey": "IJGRMHOSHXDMSA-UHFFFAOYSA-N", "inchi": "InChI=1S/N2/c1-2", "smiles": "N#N"}, {"compound_id": 3442078, "pref_name": "3-(2,6-DIMETHYLBENZENESELENONYL)-[1,2,4]TRIAZOLE-1-CARBOXYLICACID DIETHYLAMIDE", "inchikey": "RHJJOADQEXLVDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N4O3Se/c1-5-18(6-2)15(20)19-10-16-14(17-19)23(21,22)13-11(3)8-7-9-12(13)4/h7-10H,5-6H2,1-4H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)[Se](=O)(=O)c2c(C)cccc2C"}, {"compound_id": 3224830, "pref_name": "4-CHLORO-2-OCTYL-4-ISOTHIAZOLIN-3-ONE", "inchikey": "PHXZQPLQBTYCFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18ClNOS/c1-2-3-4-5-6-7-8-13-11(14)10(12)9-15-13/h9H,2-8H2,1H3", "smiles": "CCCCCCCCn1scc(Cl)c1=O"}, {"compound_id": 3255354, "pref_name": "TRIPENTACONTAFLUORO-26-IODOHEXACOSANE", "inchikey": "JKPQYAMTJKRMMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C26F53I/c27-1(28,3(31,32)5(35,36)7(39,40)9(43,44)11(47,48)13(51,52)15(55,56)17(59,60)19(63,64)21(67,68)23(71,72)25(75,76)77)2(29,30)4(33,34)6(37,38)8(41,42)10(45,46)12(49,50)14(53,54)16(57,58)18(61,62)20(65,66)22(69,70)24(73,74)26(78,79)80", "smiles": "FC(I)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3233583, "pref_name": "PENTANOIC ACID, 2,2,3,3,4,4,5,5-OCTAFLUORO-, OCTYL ESTER", "inchikey": "PQKROKRLQONMBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18F8O2/c1-3-5-6-9(22)23-8-11(16,17)13(20,21)12(18,19)10(14,15)7-4-2/h3-8H2,1-2H3", "smiles": "C(C)CCC(=O)OCC(C(C(C(CCC)(F)F)(F)F)(F)F)(F)F"}, {"compound_id": 3239166, "pref_name": "P-CYANOPHENYL TRANS-P-(4-PROPYLCYCLOHEXYL)BENZOATE", "inchikey": "OOACYHPBBJELLX-UHFFFAOYSA-N", "inchi": "InChI=1/C23H25NO2/c1-2-3-17-4-8-19(9-5-17)20-10-12-21(13-11-20)23(25)26-22-14-6-18(16-24)7-15-22/h6-7,10-15,17,19H,2-5,8-9H2,1H3", "smiles": "N#CC1=CC=C(OC(=O)C2=CC=C(C=C2)C3CCC(CCC)CC3)C=C1"}, {"compound_id": 3232639, "pref_name": "BENZENESULFONAMIDE, 4-AMINO-3,5-DICHLORO-N,N-DIMETHYL-", "inchikey": "YTXJRMFOPUQURY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10Cl2N2O2S/c1-12(2)15(13,14)5-3-6(9)8(11)7(10)4-5/h3-4H,11H2,1-2H3", "smiles": "CN(C)S(=O)(=O)c1cc(Cl)c(N)c(Cl)c1"}, {"compound_id": 3435310, "pref_name": "3-PHENYL-ACRYLIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER", "inchikey": "ADXWXPBFUVJSJC-FBCXCIRPSA-N", "inchi": "InChI=1S/C30H26O8/c1-33-24-12-19(13-25(34-2)29(24)38-26(31)9-8-17-6-4-3-5-7-17)27-21-14-23-22(36-16-37-23)11-18(21)10-20-15-35-30(32)28(20)27/h3-9,11-14,20,27-28H,10,15-16H2,1-2H3/b9-8+/t20-,27+,28-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC(=O)\\C=C\\c2ccccc2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35"}, {"compound_id": 3242858, "pref_name": "PROPANAL, 3-HYDROXY-", "inchikey": "AKXKFZDCRYJKTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2", "smiles": "OCCC=O"}, {"compound_id": 3214205, "pref_name": "P-(2,2-DIMETHOXYETHOXY)ANISOLE", "inchikey": "IXFSBZBRNIRRLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16O4/c1-12-9-4-6-10(7-5-9)15-8-11(13-2)14-3/h4-7,11H,8H2,1-3H3", "smiles": "COC(COc1ccc(OC)cc1)OC"}, {"compound_id": 3238263, "pref_name": "COMBRETASTATIN A4", "inchikey": "HVXBOLULGPECHP-WAYWQWQTSA-N", "inchi": "InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-", "smiles": "COc1ccc(/C=Cc2cc(c(c(c2)OC)OC)OC)cc1O"}, {"compound_id": 3238114, "pref_name": "(2,5-DICHLOROPHENYL)OXOACETONITRILE", "inchikey": "OCMOGGGMWSRSAG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H3Cl2NO/c9-5-1-2-7(10)6(3-5)8(12)4-11/h1-3H", "smiles": "N#CC(=O)C1=CC(Cl)=CC=C1Cl"}, {"compound_id": 2318954, "pref_name": "SSR-150106", "inchikey": "ZXXHOPNSTZKWRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H21F3N2/c24-23(25,26)22-3-1-2-20(15-22)19-8-12-28(13-9-19)11-7-17-4-5-18-6-10-27-16-21(18)14-17/h1-6,8,10,14-16H,7,9,11-13H2", "smiles": "FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccncc4c3)CC2)c1"}, {"compound_id": 3240535, "pref_name": "TRISODIUM 5-[[4-[[[4-[[8-AMINO-1-HYDROXY-7-[(4-NITROPHENYL)AZO]-3,6-DISULPHONATO-2-NAPHTYL]AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]SALICYLATE", "inchikey": "FPLQMEMGRUYIET-OYBVICDMSA-N", "inchi": "InChI=1S/C36H25N9O13S2/c37-31-30-19(15-28(59(53,54)55)32(31)43-40-23-9-12-25(13-10-23)45(51)52)16-29(60(56,57)58)33(34(30)47)44-41-22-7-5-20(6-8-22)38-35(48)18-1-3-21(4-2-18)39-42-24-11-14-27(46)26(17-24)36(49)50/h1-17,24,33H,37H2,(H,38,48)(H,49,50)(H,53,54,55)(H,56,57,58)/b42-39+,43-40?,44-41+", "smiles": "[Na+].[Na+].[Na+].Nc1c(N=Nc2ccc(cc2)[N+]([O-])=O)c(cc3C=C(C(=N/Nc4ccc(NC(=O)c5ccc(NN=C/6C=CC(=O)C(=C6)C([O-])=O)cc5)cc4)C(=O)c13)[S]([O-])(=O)=O)[S]([O-])(=O)=O"}, {"compound_id": 3262156, "pref_name": "(R)-1-(TERT-BUTOXYCARBONYL)-2-METHYLPYRROLIDINE-2-CARBOXYLIC ACID", "inchikey": "YQXRKJHVAUKXRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-7-5-6-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14)", "smiles": "CC(C)(C)OC(=O)N1CCCC1(C)C(O)=O"}, {"compound_id": 3217228, "pref_name": "BENZOIC ACID, ALLYL ESTER", "inchikey": "LYJHVEDILOKZCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2", "smiles": "C=CCOC(=O)c1ccccc1"}, {"compound_id": 2123510, "pref_name": "COBICISTAT", "inchikey": "ZCIGNRJZKPOIKD-CQXVEOKZSA-N", "inchi": "InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1", "smiles": "CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1"}, {"compound_id": 3195074, "pref_name": "ETHOXYACETIC ANHYDRIDE", "inchikey": "FCOGYPACUCYJOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O5/c1-3-11-5-7(9)13-8(10)6-12-4-2/h3-6H2,1-2H3", "smiles": "CCOCC(=O)OC(=O)COCC"}, {"compound_id": 3455836, "pref_name": "1-(5-(4-CHLOROPHENYLAMINO)-2-PHENYL-1,3,4-THIADIAZOL-3(2H)-YL)-2-(M-TOLYLOXY)ETHANONE", "inchikey": "PTUBPOWFOAEINV-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20ClN3O2S/c1-16-6-5-9-20(14-16)29-15-21(28)27-22(17-7-3-2-4-8-17)30-23(26-27)25-19-12-10-18(24)11-13-19/h2-14,22H,15H2,1H3,(H,25,26)", "smiles": "Cc1cccc(OCC(=O)N2N=C(Nc3ccc(Cl)cc3)SC2c4ccccc4)c1"}, {"compound_id": 3243508, "pref_name": "BUTROPIUM BROMIDE", "inchikey": "JABDOYKGZCPHPX-XSCYYCMVSA-M", "inchi": "InChI=1/C28H38NO4.BrH/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22;/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3;1H/q+1;/p-1", "smiles": "[Br-].O=C(OC1CC2CCC(C1)[N+]2(C)CC3=CC=C(OCCCC)C=C3)C(C=4C=CC=CC4)CO"}, {"compound_id": 3202316, "pref_name": "ANPIRTOLINE", "inchikey": "GGALEXMXDMUMDM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13ClN2S/c11-9-2-1-3-10(13-9)14-8-4-6-12-7-5-8/h1-3,8,12H,4-7H2", "smiles": "Clc1cccc(SC2CCNCC2)n1"}, {"compound_id": 3238956, "pref_name": "3,3,6-TRIMETHYLHEPTA-1,5-DIEN-4-ONE", "inchikey": "OTYVBQZXUNBRTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3", "smiles": "CC(=CC(=O)C(C)(C)C=C)C"}, {"compound_id": 3442706, "pref_name": "4-(2'-PHENYL-1H-INDOL-3'-YL)-6-HYDRAZINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-AMINE", "inchikey": "FNKDRZQYRKHEGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16N8/c20-17-14-16(23-19(25-21)24-18(14)27-26-17)13-11-8-4-5-9-12(11)22-15(13)10-6-2-1-3-7-10/h1-9,22H,21H2,(H4,20,23,24,25,26,27)", "smiles": "NNc1nc(c2c([nH]c3ccccc23)c4ccccc4)c5c(N)n[nH]c5n1"}, {"compound_id": 3202360, "pref_name": "5-HYDROXYDOLASETRON", "inchikey": "GQVSIRWNARNIIA-HGBKZWNCSA-N", "inchi": "InChI=1S/C19H22N2O4/c22-13-1-2-17-15(7-13)16(8-20-17)19(24)25-14-5-11-3-10-4-12(6-14)21(11)9-18(10)23/h1-2,7-8,10-12,14,18,20,22-23H,3-6,9H2/t10?,11-,12+,14?,18-/m1/s1", "smiles": "c1cc2c(cc1O)c(c[nH]2)C(=O)OC1C[C@H]2CC3C[C@@H](C1)N2C[C@H]3O"}, {"compound_id": 3260938, "pref_name": "4-THIOXO-1H-PYRIMIDINE-2,6-DIAMMONIUM SULPHATE", "inchikey": "SOUUDGAWOJKDRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4S/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)", "smiles": "Nc1cc([S-])nc(N)n1"}, {"compound_id": 3445157, "pref_name": "(2S)-3-PHENYL-2-(2,3,4,5-TETRAACETOXY-6-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYLOXY)HEXYLIDENEAMINO)PROPANOIC ACID", "inchikey": "HBAFZEZCDXNRFF-IXYGCRRZSA-N", "inchi": "InChI=1S/C37H41NO13/c1-21(27-12-13-29-18-30(46-6)15-14-28(29)17-27)37(45)47-20-33(49-23(3)40)35(51-25(5)42)34(50-24(4)41)32(48-22(2)39)19-38-31(36(43)44)16-26-10-8-7-9-11-26/h7-15,17-19,21,31-35H,16,20H2,1-6H3,(H,43,44)/b38-19+/t21?,31-,32?,33?,34?,35?/m0/s1", "smiles": "COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)\\C=N\\[C@@H](Cc3ccccc3)C(=O)O"}, {"compound_id": 3443608, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID(4-METHYLPHENYL)AMIDE", "inchikey": "ALIYZTPSGVIOGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O4/c1-13-4-6-14(7-5-13)24-22(29)17-12-25(9-10-26)20-15-3-2-8-23-19(15)18(27)11-16(20)21(17)28/h2-8,11-12,26-27H,9-10H2,1H3,(H,24,29)", "smiles": "Cc1ccc(NC(=O)C2=CN(CCO)c3c(cc(O)c4ncccc34)C2=O)cc1"}, {"compound_id": 3448187, "pref_name": "4-(DIFLUOROMETHYL)-6-METHYL-N-(4-METHYLBENZYL)-1,3,5-TRIAZIN-2-AMINE", "inchikey": "IOJHTLLMLIQDPE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14F2N4/c1-8-3-5-10(6-4-8)7-16-13-18-9(2)17-12(19-13)11(14)15/h3-6,11H,7H2,1-2H3,(H,16,17,18,19)", "smiles": "Cc1ccc(CNc2nc(C)nc(n2)C(F)F)cc1"}, {"compound_id": 3440978, "pref_name": "REL-ENDO-(1R,9R,13S)-9,13-DIMETHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE-CYANAMIDE", "inchikey": "YVPPUWUWVRMDGI-RLCGTCKNSA-N", "inchi": "InChI=1S/C13H14N4O/c1-8-11-9-5-3-4-6-10(9)18-13(8,2)17-12(16-11)15-7-14/h3-6,8,11H,1-2H3,(H2,15,16,17)/t8-,11+,13+/m0/s1", "smiles": "C[C@H]1[C@H]2N\\C(=N\\C#N)\\N[C@]1(C)Oc3ccccc23"}, {"compound_id": 2126919, "pref_name": "HISTAMINE DIHYDROCHLORIDE", "inchikey": "PPZMYIBUHIPZOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H", "smiles": "Cl.Cl.NCCc1c[nH]cn1"}, {"compound_id": 3220620, "pref_name": "4-PHENYL-3-BUTYN-2-ONE", "inchikey": "UPEUQDJSUFHFQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3", "smiles": "CC(=O)C#Cc1ccccc1"}, {"compound_id": 3460206, "pref_name": "1-CYCLOPROPYL-6-FLUORO-7-{4-[(4-FLUORO-PHENYLAMINO)-METHYL]-[1,2,3]TRIAZOL-1-YL}-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID", "inchikey": "FZJGVZYEGOMSMG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17F2N5O3/c23-12-1-3-13(4-2-12)25-9-14-10-29(27-26-14)20-8-19-16(7-18(20)24)21(30)17(22(31)32)11-28(19)15-5-6-15/h1-4,7-8,10-11,15,25H,5-6,9H2,(H,31,32)", "smiles": "OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(CNc5ccc(F)cc5)nn4"}, {"compound_id": 3460181, "pref_name": "1-2-(4-(2,4-DIPHENYL-1H-IMIDAZOL-5-YL)PHENOXY)ETHYL)PIPERIDINE", "inchikey": "FOZQUUQJVIQCNT-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H29N3O/c1-4-10-22(11-5-1)26-27(30-28(29-26)24-12-6-2-7-13-24)23-14-16-25(17-15-23)32-21-20-31-18-8-3-9-19-31/h1-2,4-7,10-17H,3,8-9,18-21H2,(H,29,30)", "smiles": "C(CN1CCCCC1)Oc2ccc(cc2)c3nc([nH]c3c4ccccc4)c5ccccc5"}, {"compound_id": 3440641, "pref_name": "ENDO-9ALPHA,11ALPHA-DIETHYL-2,6-DIMETHYL-12-OXATRICYCLO-[6.3.1.03,8]DODEC-2-EN-10-ONE", "inchikey": "XNSZTEIILNYBCB-RNVMNIHUSA-N", "inchi": "InChI=1S/C17H26O2/c1-5-12-15(18)13(6-2)17-9-10(3)7-8-14(17)11(4)16(12)19-17/h10,12-13,16H,5-9H2,1-4H3/t10?,12-,13-,16-,17+/m1/s1", "smiles": "CC[C@H]1[C@@H]2O[C@@]3(CC(C)CCC3=C2C)[C@H](CC)C1=O"}, {"compound_id": 3237779, "pref_name": "ETHYL 4-OXOPIPERIDINE-3-CARBOXYLATE", "inchikey": "RIOSMHYBRAQVHD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H13NO3/c1-2-12-8(11)6-5-9-4-3-7(6)10/h6,9H,2-5H2,1H3", "smiles": "O=C(OCC)C1C(=O)CCNC1"}, {"compound_id": 3200865, "pref_name": "2-(HYDROXYMETHYL)-2-[[(2-METHYL-1-OXOALLYL)OXY]METHYL]-1,3-PROPANEDIYL BISMETHACRYLATE", "inchikey": 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{"compound_id": 3459619, "pref_name": "2-AMINO-4-[2-PHENOXYQUINOLIN-3-YL]-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILE", "inchikey": "VMXWOWAPRWDPHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H20FN3O4/c1-32-17-9-10-20-14(11-17)12-18(26(30-20)33-16-7-5-15(27)6-8-16)23-19(13-28)25(29)34-22-4-2-3-21(31)24(22)23/h5-12,23H,2-4,29H2,1H3", "smiles": "COc1ccc2nc(Oc3ccc(F)cc3)c(cc2c1)C4C(=C(N)OC5=C4C(=O)CCC5)C#N"}, {"compound_id": 3260810, "pref_name": "3H-PHENOXAZIN-3-ONE, 7-HYDROXY-", "inchikey": "HSSLDCABUXLXKM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H", "smiles": "C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=N2"}, {"compound_id": 3196866, "pref_name": "2-(2H-BENZOTRIAZOL-2-YL)-4,6-BIS(1-METHYL-1-PHENYLETHYL)PHENOL", "inchikey": "OLFNXLXEGXRUOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H29N3O/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)27(20-23)33-31-25-17-11-12-18-26(25)32-33/h5-20,34H,1-4H3", "smiles": "CC(C)(c1ccccc1)c1cc(c(O)c(c1)C(C)(C)c1ccccc1)-n1nc2ccccc2n1"}, {"compound_id": 3454741, "pref_name": "METHYL 3-CHLORO-1-METHYL-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "HXVYKJUTAPFZGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7ClN2O2/c1-9-4(6(10)11-2)3-5(7)8-9/h3H,1-2H3", "smiles": "COC(=O)c1cc(Cl)nn1C"}, {"compound_id": 3228097, "pref_name": "3-ETHYLDIHYDRO-3-METHYLFURAN-2,5-DIONE", "inchikey": "HRMQFEOLGGKZLJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10O3/c1-3-7(2)4-5(8)10-6(7)9/h3-4H2,1-2H3", "smiles": "O=C1OC(=O)C(C)(C1)CC"}, {"compound_id": 3434064, "pref_name": "2-CHLORO-4-ISOPROPYLAMINO-6-(2-BROMO-5-THIAZOLYLMETHYLAMINO)-1,3,5-TRIAZINE", "inchikey": "LNKFEDTUFPDINJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12BrClN6S/c1-5(2)15-10-17-8(12)16-9(18-10)14-4-6-3-13-7(11)19-6/h3,5H,4H2,1-2H3,(H2,14,15,16,17,18)", "smiles": "CC(C)Nc1nc(Cl)nc(NCc2cnc(Br)s2)n1"}, {"compound_id": 3232485, "pref_name": "EQUILIN SULFATE", "inchikey": "YJBYRYVLFAUXBJ-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3", "smiles": "CCCCCOC=O"}, {"compound_id": 3226300, "pref_name": "1,3-BENZENEDIMETHANOL, 5-CHLORO-2-HYDROXY-", "inchikey": "OGMITUYZIACKHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9ClO3/c9-7-1-5(3-10)8(12)6(2-7)4-11/h1-2,10-12H,3-4H2", "smiles": "OCc1cc(Cl)cc(CO)c1O"}, {"compound_id": 3432935, "pref_name": "CIS/TRANS-ISOEUGENOL", "inchikey": "BJIOGJUNALELMI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3", "smiles": "COc1cc(C=CC)ccc1O"}, {"compound_id": 3240472, "pref_name": "NICOTINIC ACID HYDRAZIDE", "inchikey": "KFUSANSHCADHNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)", "smiles": "NNC(=O)c1cccnc1"}, {"compound_id": 3432448, "pref_name": "DEACETYLNIMBIN", "inchikey": "CTBHKOAPXBDFPX-PQYHCQQJSA-N", "inchi": 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"[O-][N+](=O)c1cccc(\\C=C\\C(=O)c2ccc(cc2)N3C(=O)C(=C(Br)C3=O)Br)c1"}, {"compound_id": 3196652, "pref_name": "3,6,9,12,15,18,21,24-OCTAOXAOCTATRIACONTAN-1-OL", "inchikey": "NHHAZFYVKWSFIR-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3440916, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(NITROMETHYLENE)HEXAHYDROPYRIMIDINE", "inchikey": "GEOWRBWWMXCKFQ-DHZHZOJOSA-N", "inchi": "InChI=1S/C11H13ClN4O2/c12-10-3-2-9(6-14-10)7-15-5-1-4-13-11(15)8-16(17)18/h2-3,6,8,13H,1,4-5,7H2/b11-8+", "smiles": "[O-][N+](=O)\\C=C\\1/NCCCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3242453, "pref_name": "1-TRIAZENE, 1-(4-METHYLPHENYL)-3-(PHENYLMETHYL)-", "inchikey": "IWCGEJKKDAJKJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15N3/c1-12-7-9-14(10-8-12)16-17-15-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,15,16)", "smiles": "Cc1ccc(NN=NCc2ccccc2)cc1"}, {"compound_id": 3203181, "pref_name": "AVILAMYCIN C", "inchikey": "AEIFATUAVHHRBC-GYPCSUJESA-N", "inchi": 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"InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3", "smiles": "CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1"}, {"compound_id": 3432936, "pref_name": "SID47195517 ", "inchikey": "JTXKUELKOQEINN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19NOS/c21-18(19-10-12-20-13-11-19)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9H,10-14H2", "smiles": "S=C(Cc1ccc(cc1)c2ccccc2)N3CCOCC3"}, {"compound_id": 3258672, "pref_name": "1,4,9-TRICHLORODIBENZO-P-DIOXIN", "inchikey": "UTTYFTWIJLRXKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Cl3O2/c13-6-2-1-3-9-10(6)17-12-8(15)5-4-7(14)11(12)16-9/h1-5H", "smiles": "ClC1=CC=CC2=C1OC1=C(Cl)C=CC(Cl)=C1O2"}, {"compound_id": 3452506, "pref_name": "2-METHYL-9-OXO-4-THIOXO-4,6,7,8,9,10-HEXAHYDROPYRIDO[1,2-A]AZEPINE-3-CARBONITRILE", "inchikey": "PHNYRJYYSLDVHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2OS/c1-8-5-9-6-10(15)3-2-4-14(9)12(16)11(8)7-13/h5H,2-4,6H2,1H3", "smiles": "CC1=C(C#N)C(=S)N2CCCC(=O)CC2=C1"}, {"compound_id": 3202355, "pref_name": "BENZENE, (2-BUTOXYETHYL)-", "inchikey": "KLJOZKBZXLRMLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3", "smiles": "CCCCOCCc1ccccc1"}, {"compound_id": 3444298, "pref_name": "4-NITROPHENYLHYDRAZONO-1HTETRAZOL-5-YL-ACETONITRILE", "inchikey": "RKAYATSHEVMAQY-XYOKQWHBSA-N", "inchi": "InChI=1S/C9H6N8O2/c10-5-8(9-13-15-16-14-9)12-11-6-1-3-7(4-2-6)17(18)19/h1-4,11H,(H,13,14,15,16)/b12-8+", "smiles": "[O-][N+](=O)c1ccc(N\\N=C(/C#N)\\c2nnn[nH]2)cc1"}, {"compound_id": 3227577, "pref_name": "OLEYL OCTANOATE", "inchikey": "DFHRKKNQGGEVPA-YPKPFQOOSA-N", "inchi": "InChI=1/C26H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-28-26(27)24-22-20-8-6-4-2/h13-14H,3-12,15-25H2,1-2H3", "smiles": "O=C(OCCCCCCCCC=CCCCCCCCC)CCCCCCC"}, {"compound_id": 3228658, "pref_name": "(2,5,6,10,11-PENTABROMOCYCLODODECYL)TRIPHENYLPHOSPHONIUM BROMIDE", "inchikey": "PLAPVJLKXWXNOF-UHFFFAOYSA-M", "inchi": "InChI=1/C30H33Br5P.BrH/c31-25-17-10-18-26(32)29(35)21-30(28(34)20-19-27(25)33)36(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;/h1-9,11-16,25-30H,10,17-21H2;1H/q+1;/p-1", "smiles": "[Br-].BrC1CCCC(Br)C(Br)CC(C(Br)CCC1Br)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4"}, {"compound_id": 3432205, "pref_name": "4-AMINO-3-(FURAN-2-YL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE ", "inchikey": "XLYBWYJEEHPZMQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4OS/c7-10-5(8-9-6(10)12)4-2-1-3-11-4/h1-3H,7H2,(H,9,12)", "smiles": "Nn1c(S)nnc1c2occc2"}, {"compound_id": 3213011, "pref_name": "N-(2,4-DINITROPHENYL)-DL-GLUTAMIC ACID", "inchikey": "NZBKHTRVUNPZEN-QMMMGPOBSA-N", "inchi": "InChI=1/C11H11N3O8/c15-10(16)4-3-8(11(17)18)12-7-2-1-6(13(19)20)5-9(7)14(21)22/h1-2,5,8,12H,3-4H2,(H,15,16)(H,17,18)", "smiles": "O=C(O)CCC(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O"}, {"compound_id": 3256990, "pref_name": "PYRAZINE, 2-ETHYL-3,5-DIMETHYL-", "inchikey": "JZBCTZLGKSYRSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3", "smiles": "CCc1ncc(C)nc1C"}, {"compound_id": 3205614, "pref_name": "3-(P-ISOCYANATOBENZYL)-O-TOLYL ISOCYANATE", "inchikey": "ASTYJMOUOLLVFH-UHFFFAOYSA-N", "inchi": "InChI=1/C16H12N2O2/c1-12-14(3-2-4-16(12)18-11-20)9-13-5-7-15(8-6-13)17-10-19/h2-8H,9H2,1H3", "smiles": "O=C=NC1=CC=C(C=C1)CC=2C=CC=C(N=C=O)C2C"}, {"compound_id": 3258190, "pref_name": "1-[5-[[[(4-CHLOROPHENYL)AMINO]CARBONYL]AMINO]-O-TOLYL]-3-(P-TOLYL)UREA", "inchikey": "LTYXXRYNGCCBLH-UHFFFAOYSA-N", "inchi": "InChI=1/C22H21ClN4O2/c1-14-3-8-17(9-4-14)25-22(29)27-20-13-19(10-5-15(20)2)26-21(28)24-18-11-6-16(23)7-12-18/h3-13H,1-2H3,(H2,24,26,28)(H2,25,27,29)", "smiles": "O=C(NC1=CC=C(Cl)C=C1)NC2=CC=C(C(=C2)NC(=O)NC3=CC=C(C=C3)C)C"}, {"compound_id": 3440622, "pref_name": "ALTERNETHANOXIN A", "inchikey": "VCSBQDYZRLMMNP-MRXNPFEDSA-N", "inchi": "InChI=1S/C16H14O6/c1-7(17)9-6-10(18)15-13(14(9)19)8-4-3-5-11(21-2)12(8)16(20)22-15/h3-6,16,18-20H,1-2H3/t16-/m1/s1", "smiles": "COc1cccc2c1[C@H](O)Oc3c(O)cc(C(=O)C)c(O)c23"}, {"compound_id": 3430569, "pref_name": "2-(4-METHOXYSTYRYL)-3-(5-(4-CHLOROPHENYL)-1,3,4-THIADIAZOL-2-YL)QUINAZOLIN-4(3H)-ONE ", "inchikey": "OODZGQKGPAZXKN-OVCLIPMQSA-N", "inchi": "InChI=1S/C25H17ClN4O2S/c1-32-19-13-6-16(7-14-19)8-15-22-27-21-5-3-2-4-20(21)24(31)30(22)25-29-28-23(33-25)17-9-11-18(26)12-10-17/h2-15H,1H3/b15-8+", "smiles": "COc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4nnc(s4)c5ccc(Cl)cc5)cc1"}, {"compound_id": 3256972, "pref_name": "DECAHYDRO-1,4:5,8-DIMETHANONAPHTHALENE-2-(METHYLAMINE)", "inchikey": "IEYQVYKGCHQONX-UHFFFAOYSA-N", "inchi": "InChI=1/C13H21N/c14-6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h7-13H,1-6,14H2", "smiles": "NCC1CC2CC1C3C4CCC(C4)C23"}, {"compound_id": 3222764, "pref_name": "ALPHA-PIMARICACID", "inchikey": "MHVJRKBZMUDEEV-APQLOABGSA-N", "inchi": "InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1", "smiles": "C[C@]1(CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(O)=O)=C1)C=C"}, {"compound_id": 3455565, "pref_name": "ETHYL 2-(2-CHLORO-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDO)ACETATE", "inchikey": "SZGBHJIFRZXUNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClNO3/c1-4-21-15(20)11-18(14(19)10-17)16(12(2)3)13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3", "smiles": "CCOC(=O)CN(C(=O)CCl)C(=C(C)C)c1ccccc1"}, {"compound_id": 3253299, "pref_name": "SPIRAMYCIN III", "inchikey": "HSZLKTCKAYXVBX-HHTHJJQKSA-N", "inchi": "InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/b15-14+,18-16+/t26-,27-,28-,29-,30+,31+,32+,33+,34-,37-,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1", "smiles": "CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@@H]4CC[C@@H]([C@H](O4)C)N(C)C)C"}, {"compound_id": 2318621, "pref_name": "KL-1333", "inchikey": "AJFWITSBVLLDCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7H,1-2H3,(H,15,16)", "smiles": "CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2"}, {"compound_id": 3435915, "pref_name": "3-(FURAN-2-YL)-1-(4-HYDROXYPHENYL)-3-(PHENYLTHIO)PROPAN-1-ONE", "inchikey": "OPCDUXOPHRXPDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O3S/c20-15-10-8-14(9-11-15)17(21)13-19(18-7-4-12-22-18)23-16-5-2-1-3-6-16/h1-12,19-20H,13H2", "smiles": "Oc1ccc(cc1)C(=O)CC(Sc2ccccc2)c3occc3"}, {"compound_id": 3252864, "pref_name": "3-(2-HYDROXYETHYL)-2-METHYL-4H-PYRIDO(1,2-A)PYRIMIDIN-4-ONE", "inchikey": "JLSMWTJTTSMNRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N2O2/c1-8-9(5-7-14)11(15)13-6-3-2-4-10(13)12-8/h2-4,6,14H,5,7H2,1H3", "smiles": "Cc1c(CCO)c(=O)n2ccccc2n1"}, {"compound_id": 3203907, "pref_name": "ETHANOL, 2-DECYLTHIO-", "inchikey": "MWVYOMQTCFCPHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26OS/c1-2-3-4-5-6-7-8-9-11-14-12-10-13/h13H,2-12H2,1H3", "smiles": "CCCCCCCCCCSCCO"}, {"compound_id": 3455319, "pref_name": "2-CHLORO-N-(2,6-DIMETHYLPHENYL)-N-(2-METHYL-1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "BGSHTZJDVSSEOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22ClNO/c1-14(2)19(17-11-6-5-7-12-17)22(18(23)13-21)20-15(3)9-8-10-16(20)4/h5-12H,13H2,1-4H3", "smiles": "CC(=C(N(C(=O)CCl)c1c(C)cccc1C)c2ccccc2)C"}, {"compound_id": 3252417, "pref_name": "METHYL ACETOACETATE", "inchikey": "WRQNANDWMGAFTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3", "smiles": "COC(=O)CC(C)=O"}, {"compound_id": 3446652, "pref_name": "(RS)-INDANOFAN", "inchikey": "PMAAYIYCDXGUAP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3", "smiles": "CCC1(CC2(CO2)c3cccc(Cl)c3)C(=O)c4ccccc4C1=O"}, {"compound_id": 3225452, "pref_name": "4-HYDROXY-1-METHYL-3-[[4-(PHENYLAZO)PHENYL]AZO]-2-QUINOLONE", "inchikey": "DPCODSAZAZCDLC-UHFFFAOYSA-N", "inchi": "InChI=1/C22H17N5O2/c1-27-19-10-6-5-9-18(19)21(28)20(22(27)29)26-25-17-13-11-16(12-14-17)24-23-15-7-3-2-4-8-15/h2-14,28H,1H3", "smiles": "O=C1C(N=NC2=CC=C(N=NC=3C=CC=CC3)C=C2)=C(O)C=4C=CC=CC4N1C"}, {"compound_id": 3258163, "pref_name": "3-PHENYLPROPANE-1-THIOL", "inchikey": "IUSDGVJFDZRIBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12S/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2", "smiles": "SCCCc1ccccc1"}, {"compound_id": 2123645, "pref_name": "DEXBROMPHENIRAMINE MALEATE", "inchikey": "SRGKFVAASLQVBO-DASCVMRKSA-N", "inchi": "InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1", "smiles": "CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": 3459152, "pref_name": "4-((5-CHLORO-2-PHENYL-1H-INDOL-3-YL)(2-PHENYL-1H-INDOL-3-YL)METHYL)-3-METHYL-1H-PYRAZOL-5(4H)-ONE", "inchikey": "MARQXRRFXWDEPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H25ClN4O/c1-19-27(33(39)38-37-19)30(28-23-14-8-9-15-25(23)35-31(28)20-10-4-2-5-11-20)29-24-18-22(34)16-17-26(24)36-32(29)21-12-6-3-7-13-21/h2-18,27,30,35-36H,1H3,(H,38,39)", "smiles": "CC1=NNC(=O)C1C(c2c([nH]c3ccccc23)c4ccccc4)c5c([nH]c6ccc(Cl)cc56)c7ccccc7"}, {"compound_id": 3441830, "pref_name": "1-(3-(4-CHLOROOXAZOL-5-YL)-1H-INDOL-1-YL)ETHANONE", "inchikey": "LXZYMQBKBRCPPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9ClN2O2/c1-8(17)16-6-10(12-13(14)15-7-18-12)9-4-2-3-5-11(9)16/h2-7H,1H3", "smiles": "CC(=O)n1cc(c2ocnc2Cl)c3ccccc13"}, {"compound_id": 3245234, "pref_name": "[1,1'-BIPHENYL]-4-CARBOXYLIC ACID, 4'-NITRO-", "inchikey": "LYINHPAEAYJDIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NO4/c15-13(16)11-3-1-9(2-4-11)10-5-7-12(8-6-10)14(17)18/h1-8H,(H,15,16)", "smiles": "OC(=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3443841, "pref_name": "(E)-1-FLUORO-4-(4-METHYLSTYRYL)BENZENE", "inchikey": "RJTGXTZXSYLWEY-VOTSOKGWSA-N", "inchi": "InChI=1S/C15H13F/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(16)11-9-14/h2-11H,1H3/b7-6+", "smiles": "Cc1ccc(\\C=C\\c2ccc(F)cc2)cc1"}, {"compound_id": 3456734, "pref_name": "(S)-6-PROPARGYLOXY-2,3-DIMETHOXYPHENANTHRO[9,10-B]-INDOLIZIDINE", "inchikey": "NWWYHYOOOGERPY-INIZCTEOSA-N", "inchi": "InChI=1S/C25H25NO3/c1-4-10-29-17-7-8-18-20(12-17)22-14-25(28-3)24(27-2)13-21(22)19-11-16-6-5-9-26(16)15-23(18)19/h1,7-8,12-14,16H,5-6,9-11,15H2,2-3H3/t16-/m0/s1", "smiles": "COc1cc2c3C[C@@H]4CCCN4Cc3c5ccc(OCC#C)cc5c2cc1OC"}, {"compound_id": 3434675, "pref_name": "1-[(3-CYCLOPENTENYL)METHYL]-2-NITROIMINOIMIDAZOLIDINE", "inchikey": "FPIULZDTUWDUDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H14N4O2/c14-13(15)11-9-10-5-6-12(9)7-8-3-1-2-4-8/h1-2,8H,3-7H2,(H,10,11)", "smiles": "[O-][N+](=O)\\N=C\\1/NCCN1CC2CC=CC2"}, {"compound_id": 3225955, "pref_name": "(E)-1-(1,1-DIMETHYLETHOXY)-3,7-DIMETHYLOCTA-2,6-DIENE", "inchikey": "OSIVVAJCXDMLCS-JLHYYAGUSA-N", "inchi": "InChI=1/C14H26O/c1-12(2)8-7-9-13(3)10-11-15-14(4,5)6/h8,10H,7,9,11H2,1-6H3", "smiles": "O(CC=C(C)CCC=C(C)C)C(C)(C)C"}, {"compound_id": 3441257, "pref_name": "2-(2,4-DICHLORO-5-PROPOXYPHENYL)-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE", "inchikey": "AIACJGQRMXXVBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19Cl2NO2/c1-2-7-22-16-9-15(13(18)8-14(16)19)20-10-11-5-3-4-6-12(11)17(20)21/h8-9H,2-7,10H2,1H3", "smiles": "CCCOc1cc(N2CC3=C(CCCC3)C2=O)c(Cl)cc1Cl"}, {"compound_id": 3207348, "pref_name": "DICHLOROPINACOLIN", "inchikey": "UDWZXMQIEHAAQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3", "smiles": "CC(C)(C)C(=O)C(Cl)Cl"}, {"compound_id": 3240861, "pref_name": "METHYLHYDRAZINE", "inchikey": "HDZGCSFEDULWCS-UHFFFAOYSA-N", "inchi": "InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3", "smiles": "CNN"}, {"compound_id": 3199715, "pref_name": "4-BROMO-M-CRESOL", "inchikey": "GPOQODYGMUTOQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3", "smiles": "Cc1cc(O)ccc1Br"}, {"compound_id": 3252309, "pref_name": "2-(1-HYDROXY-1-METHYL-2-OXOPROPYL)-2,5-DIMETHYLFURAN-3(2H)-ONE", "inchikey": "CAIJWAJUXIPUNS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H14O4/c1-6-5-8(12)10(4,14-6)9(3,13)7(2)11/h5,13H,1-4H3", "smiles": "O=C1C=C(OC1(C)C(O)(C(=O)C)C)C"}, {"compound_id": 3214508, "pref_name": "3,7-BIS(DIETHYLAMINO)-1-METHOXYPHENOXAZIN-5-IUM CHLORIDE", "inchikey": "FQNMNHNJAQLBIR-UHFFFAOYSA-M", "inchi": "InChI=1/C21H28N3O2.ClH/c1-6-23(7-2)15-10-11-17-18(12-15)26-20-14-16(24(8-3)9-4)13-19(25-5)21(20)22-17;/h10-14H,6-9H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].N=1C2=CC=C(C=C2[O+]=C3C=C(C=C(OC)C13)N(CC)CC)N(CC)CC"}, {"compound_id": 3206685, "pref_name": "LAURYL SULFATE", "inchikey": "MOTZDAYCYVMXPC-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)", "smiles": "[O-]S(=O)(=O)OCCCCCCCCCCCC"}, {"compound_id": 3261325, "pref_name": "1-CYCLOHEXYL-1H-PYRAZOL-5-AMINE", "inchikey": "PTQWQGFQOJOBJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h6-8H,1-5,10H2", "smiles": "Nc1ccnn1C1CCCCC1"}, {"compound_id": 3221159, "pref_name": "3-ETHYL-2-[2-[(3-ETHYL-5-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]-5-METHYLBENZOTHIAZOLIUM IODIDE", "inchikey": "BWTPJFDPMNWMCH-UHFFFAOYSA-M", "inchi": "InChI=1/C25H29N2S2.HI/c1-6-19(15-24-26(7-2)20-13-17(4)9-11-22(20)28-24)16-25-27(8-3)21-14-18(5)10-12-23(21)29-25;/h9-16H,6-8H2,1-5H3;1H/q+1;/p-1", "smiles": "[I-].S1C2=CC=C(C=C2N(C1=CC(=CC=3SC=4C=CC(=CC4[N+]3CC)C)CC)CC)C"}, {"compound_id": 3224823, "pref_name": "DIPALMITAMINE", "inchikey": "NQYKSVOHDVVDOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H67N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCC"}, {"compound_id": 3221085, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 4-[(5-CHLORO-2-METHYLPHENYL)AZO]-3-HYDROXY-N-(2-METHYLPHENYL)-", "inchikey": "FVCHXOWNCNHXHX-UHFFFAOYSA-N", "inchi": "InChI=1/C25H20ClN3O2/c1-15-7-3-6-10-21(15)27-25(31)20-13-17-8-4-5-9-19(17)23(24(20)30)29-28-22-14-18(26)12-11-16(22)2/h3-14,30H,1-2H3,(H,27,31)", "smiles": "O=C(NC=1C=CC=CC1C)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4C)=C2O"}, {"compound_id": 3440240, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(4-TERT-BUTYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "YCYLXVISYVXASJ-XHLNEMQHSA-N", "inchi": "InChI=1S/C33H36N2O5/c1-22(36)35-31(24-11-15-26(16-12-24)33(2,3)4)19-30(34-35)23-13-17-27(18-14-23)40-20-25-9-7-8-10-28(25)29(21-38-5)32(37)39-6/h7-18,21,31H,19-20H2,1-6H3/b29-21+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4ccc(cc4)C(C)(C)C)C(=O)C"}, {"compound_id": 3222274, "pref_name": "C18 ALKYL AMINE OXIDE", "inchikey": "GCVGBEVFVZOPSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h2-19H2,1H3", "smiles": "[O-][NH2+]CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3447853, "pref_name": "ETHYL 4-(2-(PYRIDIN-4-YLOXY)HEXYLOXY)BENZOATE", "inchikey": "UMBMZEJSSDGNOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO4/c1-3-5-6-19(25-18-11-13-21-14-12-18)15-24-17-9-7-16(8-10-17)20(22)23-4-2/h7-14,19H,3-6,15H2,1-2H3", "smiles": "CCCCC(COc1ccc(cc1)C(=O)OCC)Oc2ccncc2"}, {"compound_id": 3206241, "pref_name": "TENYLIDONE", "inchikey": "KHXBULXCCPIELT-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14OS2/c17-16-12(10-14-6-2-8-18-14)4-1-5-13(16)11-15-7-3-9-19-15/h2-3,6-11H,1,4-5H2/b12-10+,13-11+", "smiles": "O=C1/C(=C/c2cccs2)/CCC/C/1=Cc1cccs1"}, {"compound_id": 3242563, "pref_name": "BENZOIC ACID, 4-(HEXYLOXY)-, 4-PENTYLPHENYL ESTER", "inchikey": "IRMSQSDYVDQMKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32O3/c1-3-5-7-9-19-26-22-17-13-21(14-18-22)24(25)27-23-15-11-20(12-16-23)10-8-6-4-2/h11-18H,3-10,19H2,1-2H3", "smiles": "CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(CCCCC)cc1"}, {"compound_id": 3235549, "pref_name": "2-((3-AMINO-2-METHYLPHENYL)METHYL)BENZENE-1,3-DIAMINE", "inchikey": "OBXZVJNVWWTSSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H17N3/c1-9-10(4-2-5-12(9)15)8-11-13(16)6-3-7-14(11)17/h2-7H,8,15-17H2,1H3", "smiles": "Cc1c(Cc2c(N)cccc2N)cccc1N"}, {"compound_id": 3233054, "pref_name": "PMIC CHLORIDE", "inchikey": "HXEVQMXCHCDPSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H8ClNO2/c1-7-9(11(12)14)10(13-15-7)8-5-3-2-4-6-8/h2-6H,1H3", "smiles": "Cc1c(C(=O)Cl)c(no1)c1ccccc1"}, {"compound_id": 3241357, "pref_name": "CYSTEINE-GLUTATHIONE DISULFIDE", "inchikey": "GNTARDAHCXNJEX-ATVXKPNKSA-N", "inchi": "InChI=1S/C13H22N4O8S2/c14-5(11(22)23)1-2-7(18)17-9(10(21)16-3-8(19)20)13(26)27-4-6(15)12(24)25/h5-6,9,12,24-25H,1-4,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t5-,6-,9+/m0/s1", "smiles": "N[C@@H](CSC(=S)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)O"}, {"compound_id": 3446936, "pref_name": "N-(2-CHLOROPHENOXY)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "MVLKHIFIOOIACY-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClF3N3O3/c1-26-10-14(17(27)25-29-16-8-3-2-7-15(16)20)18(24-26)28-11-12-5-4-6-13(9-12)19(21,22)23/h2-10H,11H2,1H3,(H,25,27)", "smiles": "Cn1cc(C(=O)NOc2ccccc2Cl)c(OCc3cccc(c3)C(F)(F)F)n1"}, {"compound_id": 3452031, "pref_name": "ETHYL-2-(5-BENZOYL-2-TRIFLUOROMETHYL)-1HBENZIMIDAZOLE-1-YL)ACETATE", "inchikey": "FWEYYOLEPUYIOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15F3N2O3/c1-2-27-16(25)11-24-15-9-8-13(17(26)12-6-4-3-5-7-12)10-14(15)23-18(24)19(20,21)22/h3-10H,2,11H2,1H3", "smiles": "CCOC(=O)Cn1c(nc2cc(ccc12)C(=O)c3ccccc3)C(F)(F)F"}, {"compound_id": 3223530, "pref_name": "2,6,10-TRIMETHYL-5,9-CYCLODODECADIEN-1-OL", "inchikey": "MLYZWHCGBPQVKA-SWZPTJTJSA-N", "inchi": "InChI=1/C15H26O/c1-12-6-4-7-13(2)10-11-15(16)14(3)9-5-8-12/h7-8,14-16H,4-6,9-11H2,1-3H3", "smiles": "OC1CCC(=CCCC(=CCCC1C)C)C"}, {"compound_id": 3223673, "pref_name": "[D-ASP\u00b3]MC\u2010RF", "inchikey": "JVGZZTIFWWWSIC-KUOJBGIXSA-N", "inchi": "InChI=1S/C51H70N10O12/c1-29(25-30(2)41(73-7)27-35-17-12-9-13-18-35)20-21-36-31(3)44(64)59-38(49(69)70)22-23-43(63)61(6)33(5)46(66)55-32(4)45(65)58-37(19-14-24-54-51(52)53)47(67)60-40(50(71)72)28-42(62)56-39(48(68)57-36)26-34-15-10-8-11-16-34/h8-13,15-18,20-21,25,30-32,36-41H,5,14,19,22-24,26-28H2,1-4,6-7H3,(H,55,66)(H,56,62)(H,57,68)(H,58,65)(H,59,64)(H,60,67)(H,69,70)(H,71,72)(H4,52,53,54)/b21-20+,29-25+/t30-,31-,32+,36-,37-,38+,39-,40+,41-/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3445339, "pref_name": "2-(3-METHYL-2-((2,3,4-TRIFLUOROPHENOXY)METHYL)BENZOFURAN-4-YLOXY)-N-(PYRIDIN-3-YLMETHYL)ETHANAMINE", "inchikey": "PBLLWPFMZCQQRT-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21F3N2O3/c1-15-21(14-31-20-8-7-17(25)23(26)24(20)27)32-19-6-2-5-18(22(15)19)30-11-10-29-13-16-4-3-9-28-12-16/h2-9,12,29H,10-11,13-14H2,1H3", "smiles": "Cc1c(COc2ccc(F)c(F)c2F)oc3cccc(OCCNCc4cccnc4)c13"}, {"compound_id": 2123359, "pref_name": "CEFOTIAM HYDROCHLORIDE", "inchikey": "SVSFIELZISOJDT-XRZFDKQNSA-N", "inchi": "InChI=1S/C18H23N9O4S3.ClH/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10;/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);1H/t12-,15-;/m1./s1", "smiles": "CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1.Cl"}, {"compound_id": 3205745, "pref_name": "DIMETHYL PENTASULPHIDE", "inchikey": "HFHOSCCMQJJVKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6S5/c1-3-5-7-6-4-2/h1-2H3", "smiles": "CSSSSSC"}, {"compound_id": 3454335, "pref_name": "2-CHLORO-N-(3-ETHYL-1,1-DIMETHYL-2,3-DIHYDRO-1H-INDEN-4-YL)NICOTINAMIDE", "inchikey": "AQQKJWQPZKBOBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O/c1-4-12-11-19(2,3)14-8-5-9-15(16(12)14)22-18(23)13-7-6-10-21-17(13)20/h5-10,12H,4,11H2,1-3H3,(H,22,23)", "smiles": "CCC1CC(C)(C)c2cccc(NC(=O)c3cccnc3Cl)c12"}, {"compound_id": 3252399, "pref_name": "2-[(2-CHLOROETHYL)SULPHONYL]ETHYL[2-[(2-CHLOROETHYL)SULPHONYL]ETHYL]AMMONIUM CHLORIDE", "inchikey": "BYURROLIRSCGHO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17Cl2NO4S2.ClH/c9-1-5-16(12,13)7-3-11-4-8-17(14,15)6-2-10;/h11H,1-8H2;1H", "smiles": "[Cl-].O=S(=O)(CCCl)CC[NH2+]CCS(=O)(=O)CCCl"}, {"compound_id": 3244284, "pref_name": "CORODANE", "inchikey": "OMIDXVJKZCPKEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-9H,1-5H2", "smiles": "O=C1CC2CC1C3CCCC23"}, {"compound_id": 3218358, "pref_name": "DIOXOSUCCINIC ACID", "inchikey": "BLNNXYDKWOJQGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2O6/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)", "smiles": "OC(=O)C(=O)C(=O)C(=O)O"}, {"compound_id": 3438940, "pref_name": "3-BUTYL-1-[3-(PIPERIDIN-1-YL)PROPYL]QUINAZOLINE-2,4(1H,3H)-DIONE HYDROCHLORIDE", "inchikey": "XDDPALYUBVPCOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H29N3O2.ClH/c1-2-3-15-23-19(24)17-10-5-6-11-18(17)22(20(23)25)16-9-14-21-12-7-4-8-13-21;/h5-6,10-11H,2-4,7-9,12-16H2,1H3;1H", "smiles": "Cl.CCCCN1C(=O)N(CCCN2CCCCC2)c3ccccc3C1=O"}, {"compound_id": 3237845, "pref_name": "TRIS(2-((2-METHYL-1-OXOALLYL)OXY)ETHYL) 5-(((4-(4-AMINOPHENOXY)PHENYL)AMINO)CARBONYL)BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "YFJHYYOIUUAIFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H40N2O14/c1-23(2)35(44)50-15-18-53-38(47)31-22-33(40(49)55-20-17-52-37(46)25(5)6)32(39(48)54-19-16-51-36(45)24(3)4)21-30(31)34(43)42-27-9-13-29(14-10-27)56-28-11-7-26(41)8-12-28/h7-14,21-22H,1,3,5,15-20,41H2,2,4,6H3,(H,42,43)", "smiles": "CC(=C)C(=O)OCCOC(=O)c1cc(C(=O)OCCOC(=O)C(=C)C)c(cc1C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1)C(=O)OCCOC(=O)C(=C)C"}, {"compound_id": 3240519, "pref_name": "3,3,12,12-TETRAMETHOXY-2,13-DIOXA-7,8-DITHIA-3,12-DISILATETRADECANE", "inchikey": "NQRACKNXKKOCJY-UHFFFAOYSA-N", "inchi": "InChI=1/C12H30O6S2Si2/c1-13-21(14-2,15-3)11-7-9-19-20-10-8-12-22(16-4,17-5)18-6/h7-12H2,1-6H3", "smiles": "O(C)[Si](OC)(OC)CCCSSCCC[Si](OC)(OC)OC"}, {"compound_id": 3444119, "pref_name": "2,2'-(4,4'-1,1'-(HYDRAZINE-1,2-DIYLIDENE)BIS(ETHAN-1-YL-1-YLIDENE)BIS(4,1-PHENYLENE))BIS(AZANEDIYL)BIS(OXOMETHYLENE)DIBENZOIC ACID", "inchikey": "NMWRRGKIVPWQHR-CQFWSYKGSA-N", "inchi": "InChI=1S/C32H26N4O6/c1-19(21-11-15-23(16-12-21)33-29(37)25-7-3-5-9-27(25)31(39)40)35-36-20(2)22-13-17-24(18-14-22)34-30(38)26-8-4-6-10-28(26)32(41)42/h3-18H,1-2H3,(H,33,37)(H,34,38)(H,39,40)(H,41,42)/b35-19+,36-20+", "smiles": "C\\C(=N/N=C(\\C)/c1ccc(NC(=O)c2ccccc2C(=O)O)cc1)\\c3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3226706, "pref_name": "ISOBUTYLBENZENE", "inchikey": "KXUHSQYYJYAXGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "smiles": "CC(C)Cc1ccccc1"}, {"compound_id": 3255801, "pref_name": "POTASSIUM N-METHYLALANINATE", "inchikey": "GDFAOVXKHJXLEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)", "smiles": "[K+].CNC(C)C([O-])=O"}, {"compound_id": 3204118, "pref_name": "1,1-DIBUTOXYHEXANE", "inchikey": "XXIXJIRNHGJXBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O2/c1-4-7-10-11-14(15-12-8-5-2)16-13-9-6-3/h14H,4-13H2,1-3H3", "smiles": "CCCCCC(OCCCC)OCCCC"}, {"compound_id": 3248789, "pref_name": "BUTANE-1,4-DISULFONIC ACID", "inchikey": "VERAMNDAEAQRGS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O6S2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)", "smiles": "OS(=O)(=O)CCCCS(O)(=O)=O"}, {"compound_id": 3227552, "pref_name": "C15-LAS M=11, N=3", "inchikey": "ZKLYDWQLGKOTGU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H36O3S/c1-3-5-6-7-8-9-10-11-12-14-19(13-4-2)20-15-17-21(18-16-20)25(22,23)24/h15-19H,3-14H2,1-2H3,(H,22,23,24)", "smiles": "OS(=O)(C1=CC=C(C=C1)C(CCC)CCCCCCCCCCC)=O"}, {"compound_id": 3207092, "pref_name": "VX", "inchikey": "JJIUCEJQJXNMHV-UHFFFAOYSA-N", "inchi": "InChI=1/C11H26NO2PS/c1-7-14-15(6,13)16-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3", "smiles": "CCOP(C)(=O)SCCN(C(C)C)C(C)C"}, {"compound_id": 3223399, "pref_name": "2-CHLOROQUINOLINE-4-CARBONYL CHLORIDE", "inchikey": "KTMXEEOPGLOPMJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H5Cl2NO/c11-9-5-7(10(12)14)6-3-1-2-4-8(6)13-9/h1-5H", "smiles": "ClC(=O)c1cc(Cl)nc2c1cccc2"}, {"compound_id": 3212710, "pref_name": "N-ISOVALERYLSARCOSINE", "inchikey": "GPFSWCRCPHKNBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO3/c1-6(2)4-7(10)9(3)5-8(11)12/h6H,4-5H2,1-3H3,(H,11,12)", "smiles": "CC(C)CC(=O)N(C)CC(O)=O"}, {"compound_id": 3194819, "pref_name": "3,6,9,12-TETRAOXAHEXADECAN-1-OL, 15-METHYL-, DIHYDROGEN PHOSPHATE", "inchikey": "CXWZTSQXXIMONI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H29O8P/c1-13(2)3-4-17-5-6-18-7-8-19-9-10-20-11-12-21-22(14,15)16/h13H,3-12H2,1-2H3,(H2,14,15,16)", "smiles": "CC(C)CCOCCOCCOCCOCCOP(=O)(O)O"}, {"compound_id": 3242673, "pref_name": "2,2,2-TRICHLORO-1,1-DIMETHYLETHYL SALICYLATE", "inchikey": "JMBYJYPJYHTGKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11Cl3O3/c1-10(2,11(12,13)14)17-9(16)7-5-3-4-6-8(7)15/h3-6,15H,1-2H3", "smiles": "CC(C)(OC(=O)c1ccccc1O)C(Cl)(Cl)Cl"}, {"compound_id": 3215742, "pref_name": "1H-NAPHTH[2,3-F]ISOINDOLE-1,5,10-TRIONE, 4,11-DIAMINO-2-(2-BUTOXYETHYL)-2,3-DIHYDRO-3-IMINO-", "inchikey": "UECNRPKDQBDEFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O4/c1-2-3-9-30-10-8-26-21(25)15-16(22(26)29)18(24)14-13(17(15)23)19(27)11-6-4-5-7-12(11)20(14)28/h4-7,25H,2-3,8-10,23-24H2,1H3/b25-21+", "smiles": "CCCCOCCn1c(=N)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O"}, {"compound_id": 3428398, "pref_name": "4-{2-BUTYL-5-[3-(3-METHYL-BUTYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID ", "inchikey": "XDEYLPDDRSQZQP-MOSHPQCFSA-N", "inchi": "InChI=1S/C24H30N4O4/c1-4-5-6-21-25-14-19(28(21)15-17-7-9-18(10-8-17)23(30)31)13-20-22(29)26-24(32)27(20)12-11-16(2)3/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,30,31)(H,26,29,32)/b20-13-", "smiles": "CCCCc1ncc(\\C=C\\2/N(CCC(C)C)C(=O)NC2=O)n1Cc3ccc(cc3)C(=O)O"}, {"compound_id": 3241030, "pref_name": "4-(1-PHENYLETHYL)BENZENE-1,3-DIOL", "inchikey": "PQSXNIMHIHYFEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3", "smiles": "Oc1cc(O)ccc1C(c2ccccc2)C"}, {"compound_id": 3251777, "pref_name": "2-NAPHTHALENESULFONIC ACID, 6-(ACETYLAMINO)-", "inchikey": "ANUPUAXCNMXHNF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO4S/c1-8(14)13-11-4-2-10-7-12(18(15,16)17)5-3-9(10)6-11/h2-7H,1H3,(H,13,14)(H,15,16,17)", "smiles": "CC(=O)Nc1cc2c(cc1)cc(cc2)S(=O)(=O)O"}, {"compound_id": 3444163, "pref_name": "N-(2,2-DIPHENYLVINYLIDENE)PYRIDIN-4-AMINE", "inchikey": "XHBDBABWICGFAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14N2/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)20-17-11-13-19-14-12-17/h1-14H", "smiles": "c1ccc(cc1)C(=Nc2ccncc2)c3ccccc3"}, {"compound_id": 3237556, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-DIHYDROXY-4-[(2-HYDROXYETHYL)AMINO]-8-(PHENYLAMINO)-", "inchikey": "NGNAFXRFKWRTKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N2O5/c25-11-10-23-13-6-8-15(26)19-17(13)21(28)20-16(27)9-7-14(18(20)22(19)29)24-12-4-2-1-3-5-12/h1-9,23-27H,10-11H2", "smiles": "OCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(Nc3ccccc3)c1C2=O"}, {"compound_id": 3434010, "pref_name": "(5-(2-FLUOROPHENYL)FURAN-2-YL)METHYL 2,6-DICHLOROBENZOYLCARBAMATE", "inchikey": "RTRGIBOZDWUMJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H12Cl2FNO4/c20-13-5-3-6-14(21)17(13)18(24)23-19(25)26-10-11-8-9-16(27-11)12-4-1-2-7-15(12)22/h1-9H,10H2,(H,23,24,25)", "smiles": "Fc1ccccc1c2oc(COC(=O)NC(=O)c3c(Cl)cccc3Cl)cc2"}, {"compound_id": 3433032, "pref_name": "(E)-3,7-DIMETHYLOCTA-2,6-DIENYL 3-ISOPROPYL-1-(4-NITROPHENYL)-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "CHSUSWDWCXKNKB-QGOAFFKASA-N", "inchi": "InChI=1S/C23H29N3O4/c1-16(2)7-6-8-18(5)13-14-30-23(27)22-15-21(17(3)4)24-25(22)19-9-11-20(12-10-19)26(28)29/h7,9-13,15,17H,6,8,14H2,1-5H3/b18-13+", "smiles": "CC(C)c1cc(C(=O)OC\\C=C(/C)\\CCC=C(C)C)n(n1)c2ccc(cc2)[N+](=O)[O-]"}, {"compound_id": 3199261, "pref_name": "6-[4-[(1-ETHYLPYRROLIDIN-2-YL)METHYLCARBAMOYL]-2-ETHYLSULFONYL-5-METHOXYANILINO]-3,4-DIHYDROXY-5-SULFOOXYOXANE-2-CARBOXYLIC ACID  (AMISULPRIDE-MET 39 -625)", "inchikey": "BQXDMLLTAOQODS-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H35N3O13S2/c1-4-26-8-6-7-12(26)11-24-21(29)13-9-16(40(32,33)5-2)14(10-15(13)37-3)25-22-19(39-41(34,35)36)17(27)18(28)20(38-22)23(30)31/h9-10,12,17-20,22,25,27-28H,4-8,11H2,1-3H3,(H,24,29)(H,30,31)(H,34,35,36)", "smiles": "S(=O)(c1c(NC3OC(C(O)=O)C(O)C(C3OS(=O)(O)=O)O)cc(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O"}, {"compound_id": 3230527, "pref_name": "4-AZIDOANILINE", "inchikey": "SSMVDPYHLFEAJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6N4/c7-5-1-3-6(4-2-5)9-10-8/h1-4H,7H2", "smiles": "Nc1ccc(cc1)N=[N+]=[N-]"}, {"compound_id": 3253345, "pref_name": "BIS(2-CHLORO-1-METHYLETHYL) (2-CHLORO-1-METHYLETHYL)PHOSPHONATE", "inchikey": "AOTIRVBHFRETEJ-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18Cl3O3P/c1-7(4-10)14-16(13,9(3)6-12)15-8(2)5-11/h7-9H,4-6H2,1-3H3", "smiles": "O=P(OC(C)CCl)(OC(C)CCl)C(C)CCl"}, {"compound_id": 3451109, "pref_name": "(E)-2-(3,4-DIMETHOXYSTYRYL)-4H-CHROMEN-4-ONE", "inchikey": "DLGKFWXMKAOKRL-VQHVLOKHSA-N", "inchi": "InChI=1S/C19H16O4/c1-21-18-10-8-13(11-19(18)22-2)7-9-14-12-16(20)15-5-3-4-6-17(15)23-14/h3-12H,1-2H3/b9-7+", "smiles": "COc1ccc(\\C=C\\C2=CC(=O)c3ccccc3O2)cc1OC"}, {"compound_id": 3450320, "pref_name": "N-(BIPHENYL-2-YL)-6-METHYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXAMIDE", "inchikey": "XNOXHGORFIRDDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO2/c1-14-16(11-7-13-22-14)19(21)20-18-12-6-5-10-17(18)15-8-3-2-4-9-15/h2-6,8-10,12H,7,11,13H2,1H3,(H,20,21)", "smiles": "CC1=C(CCCO1)C(=O)Nc2ccccc2c3ccccc3"}, {"compound_id": 3426613, "pref_name": "N-PHENYL-PHTHALIMIDE", "inchikey": "MFUPLJQNEXUUDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-9H", "smiles": "O=C1N(C(=O)c2ccccc12)c3ccccc3"}, {"compound_id": 3439270, "pref_name": "2,5-DIMETHOXY-BENZYLIDENE-(TETRAHYDROFURAN-2YL METHYL)-AMINE", "inchikey": "IDDHRLZSXDXPNG-OQLLNIDSSA-N", "inchi": "InChI=1S/C14H19NO3/c1-16-12-5-6-14(17-2)11(8-12)9-15-10-13-4-3-7-18-13/h5-6,8-9,13H,3-4,7,10H2,1-2H3/b15-9+", "smiles": "COc1ccc(OC)c(\\C=N\\CC2CCCO2)c1"}, {"compound_id": 3235660, "pref_name": "BENZENESULFONIC ACID, 4-[4-[2-(3-ETHYL-2(3H)-BENZOTHIAZOLYLIDENE)-1-METHYLETHYLIDENE]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]-", "inchikey": "BGUFNHOQYFNSKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21N3O4S2/c1-4-24-18-7-5-6-8-19(18)30-20(24)13-14(2)21-15(3)23-25(22(21)26)16-9-11-17(12-10-16)31(27,28)29/h5-13H,4H2,1-3H3,(H,27,28,29)/b20-13-,21-14-", "smiles": "CCn1/c(=C/C(=C2/C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)O)C)/C)/sc2c1cccc2"}, {"compound_id": 3239800, "pref_name": "1-[[4-[[4-[(2-HYDROXY-1-NAPHTHYL)AZO]-2,5-DIMETHYLPHENYL]PHENYLMETHYL]-2-METHYLPHENYL]AZO]-2-NAPHTHOL", "inchikey": "QKBDUVOVAJJXGL-UHFFFAOYSA-N", "inchi": "InChI=1/C42H34N4O2/c1-26-25-37(44-46-42-34-16-10-8-12-30(34)19-22-39(42)48)28(3)24-35(26)40(31-13-5-4-6-14-31)32-17-20-36(27(2)23-32)43-45-41-33-15-9-7-11-29(33)18-21-38(41)47/h4-25,40,47-48H,1-3H3", "smiles": "OC=1C=CC=2C=CC=CC2C1N=NC3=CC=C(C=C3C)C(C=4C=CC=CC4)C5=CC(=C(N=NC6=C(O)C=CC=7C=CC=CC76)C=C5C)C"}, {"compound_id": 3220611, "pref_name": "NONANE-1,3-DIYL DIACETATE", "inchikey": "XUVKIVFZTRZJRP-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O4/c1-4-5-6-7-8-13(17-12(3)15)9-10-16-11(2)14/h13H,4-10H2,1-3H3", "smiles": "O=C(OCCC(OC(=O)C)CCCCCC)C"}, {"compound_id": 3193594, "pref_name": "4-HYDROXYPHENYL RETINAMIDE", "inchikey": "AKJHMTWEGVYYSE-FXILSDISSA-N", "inchi": "InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1"}, {"compound_id": 2125079, "pref_name": "PROPIOMAZINE HYDROCHLORIDE", "inchikey": "UGVNGSMLNPWNNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2OS.ClH/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20;/h6-12,14H,5,13H2,1-4H3;1H", "smiles": "CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2.Cl"}, {"compound_id": 3202817, "pref_name": "1-(PERFLUOROHEPTYL)-2-IODOPROPANE", "inchikey": "NUNKCHDMLFIONG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H6F15I/c1-3(26)2-4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h3H,2H2,1H3", "smiles": "CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3239954, "pref_name": "1-(5,6,7,8-TETRAHYDRO-3-METHOXY-5,5,8,8-TETRAMETHYL-2-NAPHTHYL)ETHAN-1-ONE", "inchikey": "BKNUXXFUQHTKHP-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24O2/c1-11(18)12-9-13-14(10-15(12)19-6)17(4,5)8-7-16(13,2)3/h9-10H,7-8H2,1-6H3", "smiles": "O=C(C=1C=C2C(=CC1OC)C(C)(C)CCC2(C)C)C"}, {"compound_id": 3436826, "pref_name": "5-HYDROXY-7-ISOPROPOXY-2-(4-ISOPROPOXYPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "MNLRCTDHXYRFLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22O5/c1-12(2)24-15-7-5-14(6-8-15)19-11-18(23)21-17(22)9-16(25-13(3)4)10-20(21)26-19/h5-13,22H,1-4H3", "smiles": "CC(C)Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(OC(C)C)cc3O2"}, {"compound_id": 3448044, "pref_name": "13-ETHYL-2,3,9,10-TETRAMETHOXY-5,6-DIHYDRO-ISOQUINO[3,2-A]ISOQUINOLINY LIUM CHLORIDE", "inchikey": "RQXVRBVBRSSXQT-UHFFFAOYSA-M", "inchi": "InChI=1S/C23H26NO4.ClH/c1-6-15-16-7-8-19(25-2)23(28-5)18(16)13-24-10-9-14-11-20(26-3)21(27-4)12-17(14)22(15)24;/h7-8,11-13H,6,9-10H2,1-5H3;1H/q+1;/p-1", "smiles": "[Cl-].CCc1c2c3cc(OC)c(OC)cc3CC[n+]2cc4c(OC)c(OC)ccc14"}, {"compound_id": 3215029, "pref_name": "3-CHLOROBENZOHYDRAZIDE", "inchikey": "PHRDZSRVSVNQRN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)", "smiles": "NNC(=O)c1cc(Cl)ccc1"}, {"compound_id": 3436879, "pref_name": "2,4-DIHYDROXY-7,8,9,10-TETRAHYDROAZEPINO[2,1-B]QUINAZOLIN-12(6H)-ONE", "inchikey": "IGELGEGNWCSLJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3/c16-8-6-9-12(10(17)7-8)14-11-4-2-1-3-5-15(11)13(9)18/h6-7,16-17H,1-5H2", "smiles": "Oc1cc(O)c2N=C3CCCCCN3C(=O)c2c1"}, {"compound_id": 3434711, "pref_name": "N-(3-FLUORO-4-METHYLPHENYL)-N-(2-(ISOPROPYLAMINO)-1-(3-NITROPHENYL)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "RCYQCPXNUAUYDB-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22FN5O4S/c1-12(2)24-21(29)20(15-6-5-7-17(10-15)28(31)32)27(16-9-8-13(3)18(23)11-16)22(30)19-14(4)33-26-25-19/h5-12,20H,1-4H3,(H,24,29)", "smiles": "CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3cccc(c3)[N+](=O)[O-]"}, {"compound_id": 3213288, "pref_name": "2-METHYLISOCROTONIC ACID", "inchikey": "UIERETOOQGIECD-ARJAWSKDSA-N", "inchi": "InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)", "smiles": "CC=C(C)/C(=O)O"}, {"compound_id": 3259490, "pref_name": "1-BUTYL-3-NITROBENZENE", "inchikey": "INMYTBBXRJWIOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-2-3-5-9-6-4-7-10(8-9)11(12)13/h4,6-8H,2-3,5H2,1H3", "smiles": "CCCCc1cccc(c1)[N+](=O)[O-]"}, {"compound_id": 3450830, "pref_name": "2-(4-CHLORO-2-FLUOROPHENYL)-4,5,6,7-TETRAHYDROBENZO[D]ISOTHIAZOL-3(2H)-ONE", "inchikey": "WFVUDXKJZWZKDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11ClFNOS/c14-8-5-6-11(10(15)7-8)16-13(17)9-3-1-2-4-12(9)18-16/h5-7H,1-4H2", "smiles": "Fc1cc(Cl)ccc1N2SC3=C(CCCC3)C2=O"}, {"compound_id": 3252328, "pref_name": "3-OXO-3-PHENYL-N-[4-[[(P-TOLYL)SULPHONYL]AMINO]PHENYL]PROPIONAMIDE", "inchikey": "WNXSUQCWAVWWEE-UHFFFAOYSA-N", "inchi": "InChI=1/C22H20N2O4S/c1-16-7-13-20(14-8-16)29(27,28)24-19-11-9-18(10-12-19)23-22(26)15-21(25)17-5-3-2-4-6-17/h2-14,24H,15H2,1H3,(H,23,26)", "smiles": "O=C(NC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)C)CC(=O)C=3C=CC=CC3"}, {"compound_id": 3198621, "pref_name": "1-HEXYL-2,5-DIOXOPYRROLIDINE-3-SULFONIC ACID", "inchikey": "TYLSNXNELOVSIK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H17NO5S/c1-2-3-4-5-6-11-9(12)7-8(10(11)13)17(14,15)16/h8H,2-7H2,1H3,(H,14,15,16)", "smiles": "O=C1N(CCCCCC)C(C(C1)S(=O)(O)=O)=O"}, {"compound_id": 3250805, "pref_name": "N-[2-[(2-BROMO-6-CYANO-P-TOLYL)AZO]-5-(DIETHYLAMINO)PHENYL]METHANESULPHONAMIDE", "inchikey": "NEAZAYQFKUEDAZ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H22BrN5O2S/c1-5-25(6-2)15-7-8-17(18(11-15)24-28(4,26)27)22-23-19-14(12-21)9-13(3)10-16(19)20/h7-11,24H,5-6H2,1-4H3", "smiles": "N#CC1=CC(=CC(Br)=C1N=NC2=CC=C(C=C2NS(=O)(=O)C)N(CC)CC)C"}, {"compound_id": 3445898, "pref_name": "(E)-1-(2, 4-DIHYDROXYPHENYL)-3-(3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "CNGCIBKBGQELBI-QPJJXVBHSA-N", "inchi": "InChI=1S/C15H11NO5/c17-12-5-6-13(15(19)9-12)14(18)7-4-10-2-1-3-11(8-10)16(20)21/h1-9,17,19H/b7-4+", "smiles": "Oc1ccc(C(=O)\\C=C\\c2cccc(c2)[N+](=O)[O-])c(O)c1"}, {"compound_id": 3202068, "pref_name": "2,6,6-TRIMETHYL-2-CYCLOHEXENE-1-ACETALDEHYDE.", "inchikey": "YJKGMUJSGUUUJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h5,8,10H,4,6-7H2,1-3H3", "smiles": "CC1=CCCC(C)(C)C1CC=O"}, {"compound_id": 2126207, "pref_name": "CENTHAQUINE", "inchikey": "UJNWGFBJUHIJKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3", "smiles": "Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1"}, {"compound_id": 3241382, "pref_name": "FLUOTRACEN", "inchikey": "JTAJFHGSVCEPKC-IFXJQAMLSA-N", "inchi": "InChI=1S/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3/t14-,19+/m0/s1", "smiles": "C[C@H]1c2ccccc2[C@@H](CCCN(C)C)c3cc(ccc13)C(F)(F)F"}, {"compound_id": 3195056, "pref_name": "2-[(2-CHLOROETHYL)THIO]-N-METHYLPROPIONAMIDE", "inchikey": "KIMYRORYRNZWDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H12ClNOS/c1-5(6(9)8-2)10-4-3-7/h5H,3-4H2,1-2H3,(H,8,9)", "smiles": "O=C(NC)C(SCCCl)C"}, {"compound_id": 3246208, "pref_name": "2-(N-PHENYLCARBAMOYL)-3-NAPHTHYL ACETATE", "inchikey": "CVJGNNYDVQYHEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15NO3/c1-13(21)23-18-12-15-8-6-5-7-14(15)11-17(18)19(22)20-16-9-3-2-4-10-16/h2-12H,1H3,(H,20,22)", "smiles": "CC(=O)Oc1c(cc2ccccc2c1)C(=O)Nc1ccccc1"}, {"compound_id": 3453303, "pref_name": "2-CYANO-5-(DIMETHYLAMINO)-N-PROPYL-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "KMLPKYLGVVEYQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H19N3OS2/c1-4-5-13-10(15)11(8-12)16-6-9(7-17-11)14(2)3/h9H,4-7H2,1-3H3,(H,13,15)", "smiles": "CCCNC(=O)C1(SCC(CS1)N(C)C)C#N"}, {"compound_id": 3449179, "pref_name": "2-ALLYL-6-(ISOPENTYLOXY)PHENOL", "inchikey": "BDSMKYXVJONKGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20O2/c1-4-6-12-7-5-8-13(14(12)15)16-10-9-11(2)3/h4-5,7-8,11,15H,1,6,9-10H2,2-3H3", "smiles": "CC(C)CCOc1cccc(CC=C)c1O"}, {"compound_id": 3249625, "pref_name": "DISODIUM OLEYL SULFO- SUCCINATE", "inchikey": "TZPJSMIHSIHKEL-MDZDMXLPSA-N", "inchi": "InChI=1S/C22H40O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-22(25)20(19-21(23)24)30(26,27)28;;/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)(H,26,27,28);;/q;2*+1/p-2/b10-9+;;", "smiles": "[Na+].[Na+].CCCCCCCC/C=C/CCCCCCCCOC(=O)C(CC([O-])=O)[S]([O-])(=O)=O"}, {"compound_id": 3442621, "pref_name": "2-(THIOPHEN-2-YL)BENZO[D]OXAZOLE", "inchikey": "LLJKRUUAVWXDEI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7NOS/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H", "smiles": "o1c(nc2ccccc12)c3cccs3"}, {"compound_id": 3241745, "pref_name": "2-IMIDAZOLIDINETHIONE, 1-(2-PROPENYL)-", "inchikey": "AXESYVVAZRMSJN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10N2S/c1-2-4-8-5-3-7-6(8)9/h2H,1,3-5H2,(H,7,9)", "smiles": "C=CCN1CCNC1=S"}, {"compound_id": 3254298, "pref_name": "2-METHOXY-ALPHA-METHYLBENZYL ALCOHOL", "inchikey": "DHHGVIOVURMJEA-UHFFFAOYSA-N", "inchi": "InChI=1/C9H12O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-7,10H,1-2H3", "smiles": "OC(C=1C=CC=CC1OC)C"}, {"compound_id": 3253487, "pref_name": "CITIOLONE", "inchikey": "NRFJZTXWLKPZAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)", "smiles": "CC(=O)NC1CCSC1=O"}, {"compound_id": 3223844, "pref_name": "EPICHLOROHYDRIN", "inchikey": "BRLQWZUYTZBJKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2", "smiles": "ClCC1CO1"}, {"compound_id": 3254672, "pref_name": "ALPHA-METHYLCYCLOPROPANEMETHANOL", "inchikey": "DKKVKJZXOBFLRY-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10O/c1-4(6)5-2-3-5/h4-6H,2-3H2,1H3", "smiles": "OC(C)C1CC1"}, {"compound_id": 3203456, "pref_name": "4-FLUOROBENZENESULPHONIC ACID", "inchikey": "WVSYONICNIDYBE-UHFFFAOYSA-N", "inchi": "InChI=1/C6H5FO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)", "smiles": "O=S(=O)(O)C1=CC=C(F)C=C1"}, {"compound_id": 3253068, "pref_name": "N-(4-METHYL-3-NITROPHENYL)-4-[(4-METHYLPIPERAZIN-1-YL)METHYL]BENZAMIDE", "inchikey": "GHWOXPOJAZVXAK-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N4O3/c1-15-3-8-18(13-19(15)24(26)27)21-20(25)17-6-4-16(5-7-17)14-23-11-9-22(2)10-12-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)", "smiles": "CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(c2)[N+]([O-])=O)CC1"}, {"compound_id": 2127020, "pref_name": "INECALCITOL", "inchikey": "HHGRMHMXKPQNGF-WNSNRMDMSA-N", "inchi": "InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1", "smiles": "C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C"}, {"compound_id": 3432652, "pref_name": "7-(4-METHYLPHENYL)-8,9-DIPHENYL-7H-PYRROLO[3,2-E][1,2,4]TRIAZOLO[4,3-C]PYRIMIDINE", "inchikey": "YOICEXDSVCSKLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19N5/c1-18-12-14-21(15-13-18)31-24(20-10-6-3-7-11-20)22(19-8-4-2-5-9-19)23-25(31)27-16-30-17-28-29-26(23)30/h2-17H,1H3", "smiles": "Cc1ccc(cc1)n2c(c3ccccc3)c(c4ccccc4)c5c2ncn6cnnc56"}, {"compound_id": 3243003, "pref_name": "PIRIMIPHOS-ETHYL", "inchikey": "TZBPRYIIJAJUOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3", "smiles": "CCOP(=S)(OCC)Oc1cc(C)nc(n1)N(CC)CC"}, {"compound_id": 3434089, "pref_name": "ETHYL(3-MESITYL-2-OXO-1-OXASPIRO[4,4]NON-3-EN-4-YL)OXALATE", "inchikey": "RJPNOAAYSWJKBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24O6/c1-5-25-19(23)20(24)26-17-16(15-13(3)10-12(2)11-14(15)4)18(22)27-21(17)8-6-7-9-21/h10-11H,5-9H2,1-4H3", "smiles": "CCOC(=O)C(=O)OC1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C"}, {"compound_id": 3443932, "pref_name": "N-CYANO-N'-METHYL-N''-{2-[(5-DIMETHYLAMINOMETHYLFURAN-2-YL)METHYLTHIO]ETHYL}GUANIDINE", "inchikey": "PRNVIKLDENQXRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H21N5OS/c1-15-13(17-10-14)16-6-7-20-9-12-5-4-11(19-12)8-18(2)3/h4-5H,6-9H2,1-3H3,(H2,15,16,17)", "smiles": "CN\\C(=N/C#N)\\NCCSCc1oc(CN(C)C)cc1"}, {"compound_id": 3435374, "pref_name": "3-(4-(2-NITROPHENOXY)BUTOXY)PHENYL METHYLCARBAMATE", "inchikey": "JESWYQLJPQPZFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O6/c1-19-18(21)26-15-8-6-7-14(13-15)24-11-4-5-12-25-17-10-3-2-9-16(17)20(22)23/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,19,21)", "smiles": "CNC(=O)Oc1cccc(OCCCCOc2ccccc2[N+](=O)[O-])c1"}, {"compound_id": 3259788, "pref_name": "2-(CHLOROMETHYL)-4-LAURYLTOLUENE", "inchikey": "PERGJZRGWNBFEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H33Cl/c1-3-4-5-6-7-8-9-10-11-12-13-19-15-14-18(2)20(16-19)17-21/h14-16H,3-13,17H2,1-2H3", "smiles": "CCCCCCCCCCCCc1cc(CCl)c(C)cc1"}, {"compound_id": 3453315, "pref_name": "2-CYANO-N-CYCLOPROPYL-5-(DIMETHYLAMINO)-1,3-DITHIANE-2-CARBOXAMIDE", "inchikey": "HMWQKOBYWBFTMY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17N3OS2/c1-14(2)9-5-16-11(7-12,17-6-9)10(15)13-8-3-4-8/h8-9H,3-6H2,1-2H3,(H,13,15)", "smiles": "CN(C)C1CSC(SC1)(C#N)C(=O)NC2CC2"}, {"compound_id": 3200104, "pref_name": "EXO-3,3-DIMETHYLBICYCLO[2.2.1]HEPTANE-2-PROPIONIC ACID", "inchikey": "PECZKENMPPVTAH-UHFFFAOYSA-N", "inchi": "InChI=1/C12H20O2/c1-12(2)9-4-3-8(7-9)10(12)5-6-11(13)14/h8-10H,3-7H2,1-2H3,(H,13,14)", "smiles": "O=C(O)CCC1C2CCC(C2)C1(C)C"}, {"compound_id": 3239198, "pref_name": "FLUMEDROXONE", "inchikey": "MXZYUFNILISKBC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H31F3O4/c1-13(28)23(31-14(2)29)10-7-18-16-12-20(24(25,26)27)19-11-15(30)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3", "smiles": "CC(=O)OC1(CCC2C3CC(C4=CC(=O)CCC4(C)C3CCC12C)C(F)(F)F)C(C)=O"}, {"compound_id": 3429817, "pref_name": "5-FLUORO-8-HYDROXY-6-METHYLNAPHTHALENE-1,4-DIONE", "inchikey": "AKINMNDPQRFSNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H7FO3/c1-5-4-8(15)9-6(13)2-3-7(14)10(9)11(5)12/h2-4,15H,1H3", "smiles": "Cc1cc(O)c2C(=O)C=CC(=O)c2c1F"}, {"compound_id": 3449853, "pref_name": "(+)-(R)-1-(4-METHOXYPHENYL)-3-(1-PHENYLETHYL)UREA ", "inchikey": "DKBGDVKITVBKPN-GFCCVEGCSA-N", "inchi": "InChI=1S/C16H18N2O2/c1-12(13-6-4-3-5-7-13)17-16(19)18-14-8-10-15(20-2)11-9-14/h3-12H,1-2H3,(H2,17,18,19)/t12-/m1/s1", "smiles": "COc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1"}, {"compound_id": 3259971, "pref_name": "4-METHYLANTHRANILIC ACID", "inchikey": "RPGKFFKUTVJVPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)", "smiles": "Cc1ccc(C(=O)O)c(N)c1"}, {"compound_id": 3226476, "pref_name": "2-(DIISOPROPYLAMINO)ETHYL METHACRYLATE", "inchikey": "SVYHMICYJHWXIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H23NO2/c1-9(2)12(14)15-8-7-13(10(3)4)11(5)6/h10-11H,1,7-8H2,2-6H3", "smiles": "CC(C)N(CCOC(=O)C(=C)C)C(C)C"}, {"compound_id": 3438692, "pref_name": "2-(4-CHLOROPHENYL)-THIAZOLO[3,2-B]-1,2,4-TRIAZOLE-6-ACETICACID ETHYL ESTER", "inchikey": "BZIMPEDRUDURQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClN3O2S/c1-2-20-12(19)7-11-8-21-14-16-13(17-18(11)14)9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3", "smiles": "CCOC(=O)Cc1csc2nc(nn12)c3ccc(Cl)cc3"}, {"compound_id": 3259284, "pref_name": "PYRAZINE, (1-METHYLETHENYL)-", "inchikey": "JMKUTMOIKCXELD-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3", "smiles": "CC(=C)C1=CN=CC=N1"}, {"compound_id": 3205270, "pref_name": "2-TERT-BUTYL-4-ETHYLPHENOL", "inchikey": "LZHCVNIARUXHAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-5-9-6-7-11(13)10(8-9)12(2,3)4/h6-8,13H,5H2,1-4H3", "smiles": "CCC1=CC(=C(C=C1)O)C(C)(C)C"}, {"compound_id": 3251753, "pref_name": "1,5-DIAMINO-2-(3,4-DIHYDROXYPHENYL)-4,8-DIHYDROXYANTHRAQUINONE", "inchikey": "PZFWXFIOPGAEJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O6/c21-9-2-4-11(24)15-14(9)19(27)16-13(26)6-8(18(22)17(16)20(15)28)7-1-3-10(23)12(25)5-7/h1-6,23-26H,21-22H2", "smiles": "Nc1c2C(=O)c3c(O)cc(c(N)c3C(=O)c2c(O)cc1)c1cc(O)c(O)cc1"}, {"compound_id": 3455993, "pref_name": "5-PHENYLISOXAZOL-3-YL DIMETHYLCARBAMATE", "inchikey": "ZDTNKJUQLFOTLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3/c1-14(2)12(15)16-11-8-10(17-13-11)9-6-4-3-5-7-9/h3-8H,1-2H3", "smiles": "CN(C)C(=O)Oc1cc(on1)c2ccccc2"}, {"compound_id": 3122999, "pref_name": "CC-90001", "inchikey": "QBBRJRLJWXRSHQ-CKYFFXLPSA-N", "inchi": "InChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/t9-,10-,12-/m1/s1", "smiles": "C[C@@H]1CC[C@@H](Nc2nc(NC(C)(C)C)ncc2C(N)=O)C[C@H]1O"}, {"compound_id": 3260787, "pref_name": "5-OCTEN-4-ONE, 2,7-DIMETHYL-", "inchikey": "CZOUKEVZSCNCAE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)5-6-10(11)7-9(3)4/h5-6,8-9H,7H2,1-4H3", "smiles": "CC(C)CC(=O)C=C/C(C)C"}, {"compound_id": 3237086, "pref_name": "1,5-DIHYDROXY-2,2,4,4-TETRAKIS(HYDROXYMETHYL)PENTAN-3-ONE", "inchikey": "JYQHEXIAVMIWFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18O7/c10-1-8(2-11,3-12)7(16)9(4-13,5-14)6-15/h10-15H,1-6H2", "smiles": "OCC(CO)(CO)C(=O)C(CO)(CO)CO"}, {"compound_id": 3236096, "pref_name": "7-(TRIFLUOROPHENYL)QUINOLIN-4-OL", "inchikey": "SIYYUGJLIUFRLD-UHFFFAOYSA-N", "inchi": "InChI=1/C15H8F3NO/c16-11-4-3-9(14(17)15(11)18)8-1-2-10-12(7-8)19-6-5-13(10)20/h1-7H,(H,19,20)", "smiles": "FC=1C=CC(=C(F)C1F)C=2C=CC3=C(O)C=CN=C3C2"}, {"compound_id": 3455015, "pref_name": "8-(2,4-DIMETHYL-6-(PROP-1-YNYL)PHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "YCIMNVARZHTAFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20N2O3/c1-4-5-14-11-12(2)10-13(3)15(14)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,16H,6-9H2,1-3H3", "smiles": "CC#Cc1cc(C)cc(C)c1C2C(=O)N3CCOCCN3C2=O"}, {"compound_id": 3237021, "pref_name": "2-HYDROXYPROPYL HYDROGEN MALEATE", "inchikey": "ZKXXLNRGNAUYHP-IHWYPQMZSA-N", "inchi": "InChI=1/C7H10O5/c1-5(8)4-12-7(11)3-2-6(9)10/h2-3,5,8H,4H2,1H3,(H,9,10)", "smiles": "O=C(O)C=CC(=O)OCC(O)C"}, {"compound_id": 3435839, "pref_name": "3-((2E)-3-(P-TOLYL)PROP-2-ENOYL)-4-HYDROXY-2(H)-CHROMEN-2-ONE ", "inchikey": "JINVYSWGVHELTN-ZHACJKMWSA-N", "inchi": "InChI=1S/C19H14O4/c1-12-6-8-13(9-7-12)10-11-15(20)17-18(21)14-4-2-3-5-16(14)23-19(17)22/h2-11,21H,1H3/b11-10+", "smiles": "Cc1ccc(\\C=C\\C(=O)C2=C(O)c3ccccc3OC2=O)cc1"}, {"compound_id": 3235405, "pref_name": "METHYL 2-BUTYL-3-OXOCYCLOPENTANECARBOXYLATE", "inchikey": "ICIZBTGTSKEFDG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H18O3/c1-3-4-5-8-9(11(13)14-2)6-7-10(8)12/h8-9H,3-7H2,1-2H3", "smiles": "O=C(OC)C1CCC(=O)C1CCCC"}, {"compound_id": 3217642, "pref_name": "(2-METHYLPYRIDIN-3-YL)BORONIC ACID", "inchikey": "TWKMYNQPIICYNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8BNO2/c1-5-6(7(9)10)3-2-4-8-5/h2-4,9-10H,1H3", "smiles": "B(C1=C(N=CC=C1)C)(O)O"}, {"compound_id": 3439767, "pref_name": "N-DIHYDROSINAPOYL SEROTONIN", "inchikey": "GSBQPVCFQBQDBB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H24N2O5/c1-27-18-9-13(10-19(28-2)21(18)26)3-6-20(25)22-8-7-14-12-23-17-5-4-15(24)11-16(14)17/h4-5,9-12,23-24,26H,3,6-8H2,1-2H3,(H,22,25)", "smiles": "COc1cc(CCC(=O)NCCc2c[nH]c3ccc(O)cc23)cc(OC)c1O"}, {"compound_id": 3222418, "pref_name": "2-HEXADECYLICOSYL PALMITATE", "inchikey": "JXMSNIOBGKWYQZ-UHFFFAOYSA-N", "inchi": "InChI=1/C52H104O2/c1-4-7-10-13-16-19-22-25-27-28-31-33-36-39-42-45-48-51(47-44-41-38-35-32-30-26-23-20-17-14-11-8-5-2)50-54-52(53)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3/h51H,4-50H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC"}, {"compound_id": 3209641, "pref_name": "2,4,6-TRIMETHYLCYCLOHEX-3-ENE-1-METHANOL", "inchikey": "DMXUBGVVJLVCPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,8-11H,5-6H2,1-3H3", "smiles": "CC1CC(=CC(C)C1CO)C"}, {"compound_id": 3258280, "pref_name": "1-METHYLPROPYL ISOBUTYRATE", "inchikey": "HLIYSUDZNWPHKZ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16O2/c1-5-7(4)10-8(9)6(2)3/h6-7H,5H2,1-4H3", "smiles": "O=C(OC(C)CC)C(C)C"}, {"compound_id": 3451470, "pref_name": "3,3,5-TRIMETHYL-1-(5-PHENYL-4H-1,2,4-TRIAZOL-3-YL)CYCLOHEXANOL", "inchikey": "PBWSCFLADZDATC-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23N3O/c1-12-9-16(2,3)11-17(21,10-12)15-18-14(19-20-15)13-7-5-4-6-8-13/h4-8,12,21H,9-11H2,1-3H3,(H,18,19,20)", "smiles": "CC1CC(C)(C)CC(O)(C1)c2nnc([nH]2)c3ccccc3"}, {"compound_id": 3242995, "pref_name": "2-[[[4-(PHENYLAZO)PHENYL]METHYL]SULPHONYL]ETHANOL", "inchikey": "SPHUPSSBTALAES-UHFFFAOYSA-N", "inchi": "InChI=1/C15H16N2O3S/c18-10-11-21(19,20)12-13-6-8-15(9-7-13)17-16-14-4-2-1-3-5-14/h1-9,18H,10-12H2", "smiles": "O=S(=O)(CC1=CC=C(N=NC=2C=CC=CC2)C=C1)CCO"}, {"compound_id": 2125830, "pref_name": "ARBACLOFEN", "inchikey": "KPYSYYIEGFHWSV-QMMMGPOBSA-N", "inchi": "InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1", "smiles": "NC[C@H](CC(=O)O)c1ccc(Cl)cc1"}, {"compound_id": 3255330, "pref_name": "THIAZOLE", "inchikey": "FZWLAAWBMGSTSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H", "smiles": "S1C=CN=C1"}, {"compound_id": 3457624, "pref_name": "2-(3-(4-(BENZO[D]THIAZOL-2-YL)PIPERAZIN-1-YL)PROPYLTHIO)-5-(4-NITROPHENYL)-1,3,4-OXADIAZOLE", "inchikey": "LMYUDRPYHDTTEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N6O3S2/c29-28(30)17-8-6-16(7-9-17)20-24-25-22(31-20)32-15-3-10-26-11-13-27(14-12-26)21-23-18-4-1-2-5-19(18)33-21/h1-2,4-9H,3,10-15H2", "smiles": "[O-][N+](=O)c1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4nc5ccccc5s4)nn2"}, {"compound_id": 3246400, "pref_name": "N-(2,3-DIMETHYLPHENYL)ACETAMIDE", "inchikey": "SRSHEJADOPNDDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-7-5-4-6-10(8(7)2)11-9(3)12/h4-6H,1-3H3,(H,11,12)", "smiles": "Cc1cccc(c1C)N=C(C)O"}, {"compound_id": 3214274, "pref_name": "ETHYL 2-PHENYL-3-FUROATE", "inchikey": "VMAQXZDICAYJMS-UHFFFAOYSA-N", "inchi": "InChI=1/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3", "smiles": "O=C(OCC)C=1C=COC1C=2C=CC=CC2"}, {"compound_id": 3245753, "pref_name": "DISODIUM 14-ETHOXY-17-ISOPROPYLANTHRA(2,1,9-MNA)BENZ(6,7)INDAZOLO(2,3,4-FGH)ACRIDIN-5,10-DIYL BIS(SULPHATE)", "inchikey": "WRBLIYGWSPTRCL-UHFFFAOYSA-L", "inchi": "InChI=1S/C36H26N2O9S2/c1-4-45-27-11-7-10-22-29(27)32-31-24(36(22)47-49(42,43)44)15-13-20-19-12-14-23-28-26(18-8-5-6-9-21(18)35(23)46-48(39,40)41)16-25(17(2)3)34(30(19)28)38(37-32)33(20)31/h5-17H,4H2,1-3H3,(H,39,40,41)(H,42,43,44)", "smiles": "[Na+].[Na+].CCOC1=CC=CC2=C1C1=NN3C4=C1C(C=CC4=C1C=CC4=C(OS([O-])(=O)=O)C5=CC=CC=C5C5=CC(C(C)C)=C3C1=C45)=C2OS([O-])(=O)=O"}, {"compound_id": 2128229, "pref_name": "SODIUM DICHLOROACETATE", "inchikey": "LUPNKHXLFSSUGS-UHFFFAOYSA-M", "inchi": "InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1", "smiles": "O=C([O-])C(Cl)Cl.[Na+]"}, {"compound_id": 3233899, "pref_name": "BUTANAMIDE, N-PHENYL-N-[1-(2-PHENYLETHYL)-4-PIPERIDINYL]-", "inchikey": "QQOMYEQLWQJRKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3", "smiles": "CCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3"}, {"compound_id": 3259559, "pref_name": "(2B,3A,5A,16B,17B)-17-ACETOXY-3-HYDROXY-2-(4-MORPHOLINYL)-16-(1-PYRROLIDINYL)ANDROSTANE(9CI)", "inchikey": "YBZSVMDKHBRYNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3", "smiles": "CC(=O)OC1C(CC2C3CCC4CC(O)C(CC4(C)C3CCC12C)N1CCOCC1)N1CCCC1"}, {"compound_id": 3229281, "pref_name": "1,2-CYCLOHEXANEDICARBOXYLIC ACID, 1,2-BIS(2-METHYLPROPYL) ESTER", "inchikey": "QUKHPBOCBWDYMW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H28O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h11-14H,5-10H2,1-4H3", "smiles": "CC(C)COC(=O)C1CCCCC1C(=O)OCC(C)C"}, {"compound_id": 3193891, "pref_name": "3,15-DIACETYLDEOXYNIVALENOL", "inchikey": "RANGFOQREJPKIH-QZQWDYNDSA-N", "inchi": "InChI=1S/C19H24O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-13,15-16,23H,6-8H2,1-4H3/t12-,13-,15?,16-,17-,18-,19+/m1/s1", "smiles": "CC1=C[C@@H]2[C@](C(C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)COC(=O)C"}, {"compound_id": 3460626, "pref_name": "2-(5-CHLORO-2,3-DIOXOINDOLIN-1-YL)ETHYL 4-(3,4-DICHLOROPHENYL)PIPERAZINE-1-CARBODITHIOATE", "inchikey": "ORHWNGWVRAFPII-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18Cl3N3O2S2/c22-13-1-4-18-15(11-13)19(28)20(29)27(18)9-10-31-21(30)26-7-5-25(6-8-26)14-2-3-16(23)17(24)12-14/h1-4,11-12H,5-10H2", "smiles": "Clc1ccc2N(CCSC(=S)N3CCN(CC3)c4ccc(Cl)c(Cl)c4)C(=O)C(=O)c2c1"}, {"compound_id": 3249756, "pref_name": "N-(2-CARBOXYETHYL)-N-(1-OXOOCTYL)-BETA-ALANINE", "inchikey": "VDMVVNIBTYGBKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H25NO5/c1-2-3-4-5-6-7-12(16)15(10-8-13(17)18)11-9-14(19)20/h2-11H2,1H3,(H,17,18)(H,19,20)", "smiles": "CCCCCCCC(=O)N(CCC(=O)O)CCC(=O)O"}, {"compound_id": 3257509, "pref_name": "23-HYDROXY-3,6,9,12,15,18,21-HEPTAOXATRICOSYL NONANOATE", "inchikey": "FOYOHUFLABRGAZ-UHFFFAOYSA-N", "smiles": "CCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3238317, "pref_name": "C15 ALCOHOL, PREDOMINATELY LINEAR 19 EO", "inchikey": "OTFGQIZMMRQSGO-UHFFFAOYSA-N", "inchi": "InChI=1S/C53H108O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-55-18-20-57-22-24-59-26-28-61-30-32-63-34-36-65-38-40-67-42-44-69-46-48-71-50-52-73-53-51-72-49-47-70-45-43-68-41-39-66-37-35-64-33-31-62-29-27-60-25-23-58-21-19-56-17-15-54/h54H,2-53H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC"}, {"compound_id": 3193492, "pref_name": "2-AMINOPURINE", "inchikey": "MWBWWFOAEOYUST-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)", "smiles": "Nc1ncc2[nH]cnc2n1"}, {"compound_id": 3228309, "pref_name": "TERT-BUTYL (6-AMINOHEXYL)CARBAMATE MONOHYDROCHLORIDE", "inchikey": "JSBWQIZQJOQPFN-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24N2O2.ClH/c1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;/h4-9,12H2,1-3H3,(H,13,14);1H", "smiles": "Cl.O=C(OC(C)(C)C)NCCCCCCN"}, {"compound_id": 3209395, "pref_name": "4-TOLUENESULPHONYLACETIC ACID", "inchikey": "AQDHXMBUTDLAMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)", "smiles": "Cc1ccc(cc1)S(=O)(=O)CC(=O)O"}, {"compound_id": 3220130, "pref_name": "9-OCTADECENOIC ACID, 12-HYDROXY-, ETHYL ESTER, (9Z,12R)-", "inchikey": "AZXVZUBIFYQWJK-KWRJMZDGSA-N", "inchi": "InChI=1S/C20H38O3/c1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h11,14,19,21H,3-10,12-13,15-18H2,1-2H3/b14-11-/t19-/m1/s1", "smiles": "CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)OCC"}, {"compound_id": 3223474, "pref_name": "SBOZ", "inchikey": "OJOFMLDBXPDXLQ-VIFPVBQESA-N", "smiles": "c1ccc(C[C@@H]2NC(=O)OC2)cc1"}, {"compound_id": 3431244, "pref_name": "3-(4-CHLOROPHENYL)-2-(4-(METHYLSULFONYL)PHENYL)-1H-INDOLE", "inchikey": "XWERMGCIBLPASA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClNO2S/c1-26(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)23-21/h2-13,23H,1H3", "smiles": "CS(=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2c4ccc(Cl)cc4"}, {"compound_id": 3198786, "pref_name": "2-(BROMOMETHYL)-1-CHLORO-3-NITROBENZENE", "inchikey": "MAIVNONTLACJOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5BrClNO2/c8-4-5-6(9)2-1-3-7(5)10(11)12/h1-3H,4H2", "smiles": "[O-][N+](=O)c1c(CBr)c(Cl)ccc1"}, {"compound_id": 3219033, "pref_name": "C16-ALKYL SULFATE A", "inchikey": "HHZJDUIWODCURL-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H34O4S/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-20-21(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19)", "smiles": "CCCCCCCCC(CCCCCC)COS(=O)(=O)O"}, {"compound_id": 3239270, "pref_name": "BENZENECARBOXIMIDAMIDE", "inchikey": "PXXJHWLDUBFPOL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)", "smiles": "c1ccc(cc1)C(=N)N"}, {"compound_id": 3429299, "pref_name": "3-[(E)-2-PHENYLVINYL]PYRIDINE ", "inchikey": "RMSGACVDMOLUPL-CMDGGOBGSA-N", "inchi": "InChI=1S/C13H11N/c1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13/h1-11H/b9-8+", "smiles": "C(=C\\c1cccnc1)/c2ccccc2"}, {"compound_id": 3237973, "pref_name": "7-OXABICYCLO[2.2.1]HEPTAN-2-OL, 1-METHYL-4-(1-METHYLETHYL)-", "inchikey": "IFQZADDJTDGGCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8,11H,4-6H2,1-3H3", "smiles": "CC(C)C12CCC(C)(O1)C(O)C2"}, {"compound_id": 3211798, "pref_name": "DISODIUM 1-AMINO-4-[[3-[(2-BROMO-1-OXOALLYL)AMINO]-2,4,6-TRIMETHYL-5-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "TVWBPUZDERZRMO-UHFFFAOYSA-L", "inchi": "InChI=1/C26H22BrN3O9S2.2Na/c1-10-21(11(2)25(41(37,38)39)12(3)22(10)30-26(33)13(4)27)29-16-9-17(40(34,35)36)20(28)19-18(16)23(31)14-7-5-6-8-15(14)24(19)32;;/h5-9,29H,4,28H2,1-3H3,(H,30,33)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC=1C(=C(NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])C(=C(C1C)S(=O)(=O)[O-])C)C)C(Br)=C"}, {"compound_id": 3261768, "pref_name": "2-((4-AMINOPHENYL)METHYL)-6-ISOPROPYLANILINE", "inchikey": "YBTTVZHASQQHTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-11(2)15-5-3-4-13(16(15)18)10-12-6-8-14(17)9-7-12/h3-9,11H,10,17-18H2,1-2H3", "smiles": "CC(C)c1cccc(Cc2ccc(N)cc2)c1N"}, {"compound_id": 3213326, "pref_name": "2-HYDROXYETHYL BIS(HYDROXYMETHYL)CARBAMATE", "inchikey": "NFZKOWUWFGTZQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NO5/c7-1-2-11-5(10)6(3-8)4-9/h7-9H,1-4H2", "smiles": "OCCOC(=O)N(CO)CO"}, {"compound_id": 2125332, "pref_name": "SULFISOXAZOLE ACETYL", "inchikey": "JFNWFXVFBDDWCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3", "smiles": "CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3224338, "pref_name": "DODECANOIC ACID, 2-SULFOETHYL ESTER", "inchikey": "UXPUMTCLHVWFKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-9-10-11-14(15)19-12-13-20(16,17)18/h2-13H2,1H3,(H,16,17,18)", "smiles": "CCCCCCCCCCCC(=O)OCCS(=O)(=O)O"}, {"compound_id": 3224487, "pref_name": "N,N-DIMETHYLFORMAMIDE", "inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3", "smiles": "CN(C)C=O"}, {"compound_id": 3257901, "pref_name": "SODIUM 1-(2-ETHOXYETHYL) 10-HYDROXY-9-SULPHONATOOCTADECANOATE", "inchikey": "KQFOKJDSOXEOEJ-UHFFFAOYSA-M", "inchi": "InChI=1/C22H44O7S.Na/c1-3-5-6-7-9-12-15-20(23)21(30(25,26)27)16-13-10-8-11-14-17-22(24)29-19-18-28-4-2;/h20-21,23H,3-19H2,1-2H3,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=C(OCCOCC)CCCCCCCC(C(O)CCCCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3257458, "pref_name": "2-PROPENOIC ACID, 2-[METHYL[(NONAFLUOROBUTYL)SULFONYL]AMINO]ETHYL ESTER", "inchikey": "KEMCLRGAIUJRAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10F9NO4S/c1-3-6(21)24-5-4-20(2)25(22,23)10(18,19)8(13,14)7(11,12)9(15,16)17/h3H,1,4-5H2,2H3", "smiles": "CN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3447074, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-M-TOLYLPROP-2-EN-1-ONE", "inchikey": "JYPSKRDZXFRMNJ-MDZDMXLPSA-N", "inchi": "InChI=1S/C17H14N2O/c1-12-5-4-6-13(11-12)9-10-16(20)17-18-14-7-2-3-8-15(14)19-17/h2-11H,1H3,(H,18,19)/b10-9+", "smiles": "Cc1cccc(\\C=C\\C(=O)c2nc3ccccc3[nH]2)c1"}, {"compound_id": 3229865, "pref_name": "N-(4-(N-HEXADECYL-N-METHYLSULPHAMOYL)-2,5-DIMETHOXYPHENYL)-3-(P-METHOXYPHENYL)-3-OXOPROPIONAMIDE", "inchikey": "JWXDECGPVODUNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H54N2O7S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-37(2)45(40,41)34-27-32(43-4)30(25-33(34)44-5)36-35(39)26-31(38)28-20-22-29(42-3)23-21-28/h20-23,25,27H,6-19,24,26H2,1-5H3,(H,36,39)", "smiles": "CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1cc(OC)c(NC(=O)CC(=O)c2ccc(OC)cc2)cc1OC"}, {"compound_id": 3207306, "pref_name": "DITRIDECYL PHOSPHONATE", "inchikey": "BDZYUTQMWUWPLZ-UHFFFAOYSA-N", "inchi": "InChI=1/C26H55O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-30(27)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h30H,3-26H2,1-2H3", "smiles": "O=P(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC"}, {"compound_id": 3226692, "pref_name": "1-FLUOROHEXADECANE", "inchikey": "SVDDGAXOOORGGW-UHFFFAOYSA-N", "inchi": "InChI=1/C16H33F/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3", "smiles": "FCCCCCCCCCCCCCCCC"}, {"compound_id": 3218788, "pref_name": "6-AMINO-5-NITROSOURACIL", "inchikey": "DKPCSXFEWFSECE-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H4N4O3/c5-2-1(8-11)3(9)7-4(10)6-2/h(H4,5,6,7,9,10)", "smiles": "Nc1c(N=O)c(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3210785, "pref_name": "3-MERCAPTO-N-PHENYLPROPIONAMIDE", "inchikey": "YSPHRFZMBKXSAX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NOS/c11-9(6-7-12)10-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)", "smiles": "SCCC(=O)Nc1ccccc1"}, {"compound_id": 3221129, "pref_name": "ETHYL 3,4-BIS(2-METHOXYETHOXY)BENZOATE", "inchikey": "VGFZRAVMWXHEJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H22O6/c1-4-19-15(16)12-5-6-13(20-9-7-17-2)14(11-12)21-10-8-18-3/h5-6,11H,4,7-10H2,1-3H3", "smiles": "CCOC(=O)c1ccc(OCCOC)c(OCCOC)c1"}, {"compound_id": 3455046, "pref_name": "(TETRAHYDROFURAN-2-YL)METHANOL", "inchikey": "BSYVTEYKTMYBMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2", "smiles": "OCC1CCCO1"}, {"compound_id": 3452044, "pref_name": "3-(2-FURYL)-1-{5-[3-(2-FURYL)-2-PROPENOYL]-2,4-DIMETHOXYPHENYL}-2-PROPEN-1-ONE", "inchikey": "YDWCJJKFAQQHCV-FIFLTTCUSA-N", "inchi": "InChI=1S/C22H18O6/c1-25-21-14-22(26-2)18(20(24)10-8-16-6-4-12-28-16)13-17(21)19(23)9-7-15-5-3-11-27-15/h3-14H,1-2H3/b9-7+,10-8+", "smiles": "COc1cc(OC)c(cc1C(=O)\\C=C\\c2occc2)C(=O)\\C=C\\c3occc3"}, {"compound_id": 3196716, "pref_name": "TRIMETHOXYPROPYLSILANE", "inchikey": "HQYALQRYBUJWDH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H16O3Si/c1-5-6-10(7-2,8-3)9-4/h5-6H2,1-4H3", "smiles": "O(C)[Si](OC)(OC)CCC"}, {"compound_id": 3453238, "pref_name": "(Z)-2-(4',6'-DINITROPHENYL)-1-(3,4,5-TRIMETHOXYPHENYL)ETHENE", "inchikey": "DYBCGDZTUVOLPF-PLNGDYQASA-N", "inchi": "InChI=1S/C17H16N2O7/c1-24-15-8-11(9-16(25-2)17(15)26-3)4-5-12-6-7-13(18(20)21)10-14(12)19(22)23/h4-10H,1-3H3/b5-4-", "smiles": "COc1cc(\\C=C/c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc(OC)c1OC"}, {"compound_id": 3240300, "pref_name": "1-PIPERIDINYLOXY, 4,4'-[1,10-DIOXO-1,10-DECANEDIYL)BIS(OXY)]BIS[2,2,6,6-TETRAMETHYL]-", "inchikey": "XVJWWMHPPKXKRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H50N2O6/c1-25(2)17-21(18-26(3,4)29(25)33)35-23(31)15-13-11-9-10-12-14-16-24(32)36-22-19-27(5,6)30(34)28(7,8)20-22/h21-22H,9-20H2,1-8H3", "smiles": "CC1(C)CC(CC(C)(C)N1[O])OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N([O])C(C)(C)C1"}, {"compound_id": 3261389, "pref_name": "SODIUM 1-AMINO-4-[(2-ETHYLHEXYL)AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE", "inchikey": "IMVBAZWVBCICIB-UHFFFAOYSA-M", "inchi": "InChI=1/C22H26N2O5S.Na/c1-3-5-8-13(4-2)12-24-16-11-17(30(27,28)29)20(23)19-18(16)21(25)14-9-6-7-10-15(14)22(19)26;/h6-7,9-11,13,24H,3-5,8,12,23H2,1-2H3,(H,27,28,29);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NCC(CC)CCCC"}, {"compound_id": 3248985, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-2-[[6-[(2-AMINOBENZOYL)OXY]HEXYL]OXY]-4-HYDROXY-", "inchikey": "LNGCJIMMQCMQFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N2O6/c28-19-12-6-5-11-18(19)27(33)35-14-8-2-1-7-13-34-21-15-20(30)22-23(24(21)29)26(32)17-10-4-3-9-16(17)25(22)31/h3-6,9-12,15,30H,1-2,7-8,13-14,28-29H2", "smiles": "Nc1ccccc1C(=O)OCCCCCCOc1c(N)c2c(c(O)c1)C(=O)c1ccccc1C2=O"}, {"compound_id": 3218616, "pref_name": "2H-HEXAFLUOROPROPYL ALLYL ETHER", "inchikey": "ADXLBHULARLUSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6F6O/c1-2-3-13-6(11,12)4(7)5(8,9)10/h2,4H,1,3H2", "smiles": "FC(C(F)(F)F)C(F)(F)OCC=C"}, {"compound_id": 3436331, "pref_name": "4-[1-BENZYL-2-(METHYLTHIO)-1H-IMIDAZOL-5-YL]-N-(3-CHLOROPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "WCIKYWSBJDOKGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN5O2S/c1-14-19(21(30)27-17-10-6-9-16(24)11-17)20(28-22(31)26-14)18-12-25-23(32-2)29(18)13-15-7-4-3-5-8-15/h3-12,20H,13H2,1-2H3,(H,27,30)(H2,26,28,31)", "smiles": "CSc1ncc(C2NC(=O)NC(=C2C(=O)Nc3cccc(Cl)c3)C)n1Cc4ccccc4"}, {"compound_id": 3458286, "pref_name": "7,8,9,10,11,12-HEXAHYDRO-12-(3,4-DIMETHOXYPHENYL)-2-PHENYL-[1,2,4]TRIAZOLO[2',3':3,4]PYRIMIDO[6,5-B]-QUINOLINE", "inchikey": "OPXDOJPMHVVZEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H25N5O2/c1-32-20-13-12-17(14-21(20)33-2)22-18-10-6-7-11-19(18)28-25-23(22)26-29-24(30-31(26)15-27-25)16-8-4-3-5-9-16/h3-5,8-9,12-15,22,28H,6-7,10-11H2,1-2H3", "smiles": "COc1ccc(cc1OC)C2C3=C(CCCC3)Nc4ncn5nc(nc5c24)c6ccccc6"}, {"compound_id": 3427809, "pref_name": "N-[2-(3,4-DICHLOROPHENYL)-4-SPIRO[2,3-DIHYDROBENZO[B]THIOPHENE-1-OXIDE-3,4'-(HEXAHYDROPYRIDINE)]-1-YL-(2S)-BUTYL]-N-METHYLMETHANESULFONAMIDE ", "inchikey": "MMRDOJBBPHWJJW-XHYMPFLFSA-N", "inchi": "InChI=1S/C24H30Cl2N2O3S2/c1-27(33(2,30)31)16-19(18-7-8-21(25)22(26)15-18)9-12-28-13-10-24(11-14-28)17-32(29)23-6-4-3-5-20(23)24/h3-8,15,19H,9-14,16-17H2,1-2H3/t19-,32?/m1/s1", "smiles": "CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c3ccccc23)c4ccc(Cl)c(Cl)c4)S(=O)(=O)C"}, {"compound_id": 3433984, "pref_name": "2-(2-(DIETHOXYPHOSPHOROTHIOYL)PHENOXY)-N'-(2-OXOINDOLIN-3-YLIDENE)ACETOHYDRAZONIC(O,O-DIETHYL PHOSPHOROTHIOIC)ANHYDRIDE", "inchikey": "JXGUITLOLYCVEB-ROMGYVFFSA-N", "inchi": "InChI=1S/C24H31N3O7P2S2/c1-5-30-35(37,31-6-2)21-16-12-11-15-20(21)29-17-22(34-36(38,32-7-3)33-8-4)26-27-23-18-13-9-10-14-19(18)25-24(23)28/h9-16H,5-8,17H2,1-4H3,(H,25,27,28)/b26-22-", "smiles": "CCOP(=S)(OCC)O\\C(=N/N=C/1\\C(=O)Nc2ccccc12)\\COc3ccccc3P(=S)(OCC)OCC"}, {"compound_id": 3202070, "pref_name": "(2S)-1-(TERT-BUTOXYCARBONYL)-4-OXOPYRROLIDINE-2-CARBOXYLIC ACID", "inchikey": "CKYGSXRXTIKGAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)", "smiles": "CC(C)(C)OC(=O)N1CC(=O)CC1C(O)=O"}, {"compound_id": 3203574, "pref_name": "ETHYL 2-[[2-(ACETYLAMINO)-4-[BIS(3-METHOXY-3-OXOPROPYL)AMINO]PHENYL]AZO]-5-NITRO-3-THENOATE", "inchikey": "YOUJDBKEMABUMM-UHFFFAOYSA-N", "inchi": "InChI=1/C23H27N5O9S/c1-5-37-23(32)16-13-19(28(33)34)38-22(16)26-25-17-7-6-15(12-18(17)24-14(2)29)27(10-8-20(30)35-3)11-9-21(31)36-4/h6-7,12-13H,5,8-11H2,1-4H3,(H,24,29)", "smiles": "O=C(OCC)C=1C=C(SC1N=NC2=CC=C(C=C2NC(=O)C)N(CCC(=O)OC)CCC(=O)OC)[N+](=O)[O-]"}, {"compound_id": 3232033, "pref_name": "DIMETHYLISOPROPYLAMINE", "inchikey": "VMOWKUTXPNPTEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N/c1-5(2)6(3)4/h5H,1-4H3", "smiles": "CC(C)N(C)C"}, {"compound_id": 3194013, "pref_name": "TERT-BUTYL L-PROLINATE", "inchikey": "XJJBXZIKXFOMLP-ZETCQYMHSA-N", "inchi": "InChI=1/C9H17NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3", "smiles": "CC(C)(C)OC(=O)[C@@H]1CCCN1"}, {"compound_id": 3241472, "pref_name": "CHLORFLURECOL", "inchikey": "SVOAUHHKPGKPQK-UHFFFAOYNA-N", "inchi": "InChI=1S/C14H9ClO3/c15-8-5-6-10-9-3-1-2-4-11(9)14(18,13(16)17)12(10)7-8/h1-7,18H,(H,16,17)/t14-/m1/s1", "smiles": "OC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2"}, {"compound_id": 3455383, "pref_name": "N-(2,5-DIMETHYL-4-(1,1,2,2-TETRAFLUOROETHYLTHIO)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "GHNBZKXBIWTEBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H14F6N2O2S/c1-8-7-13(29-18(23,24)16(21)22)9(2)6-12(8)25-17(28)26-15(27)14-10(19)4-3-5-11(14)20/h3-7,16H,1-2H3,(H2,25,26,27,28)", "smiles": "Cc1cc(SC(F)(F)C(F)F)c(C)cc1NC(=O)NC(=O)c2c(F)cccc2F"}, {"compound_id": 3440467, "pref_name": "1-NAPHTHALENYLTHIAZOLE", "inchikey": "CSNMPROUXVMUBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H9NS/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-9H", "smiles": "c1ccc2c(cccc2c1)c3nccs3"}, {"compound_id": 3219587, "pref_name": "2,2',3,3',5,5'-HEXACHLOROBIPHENYL", "inchikey": "AJKLKINFZLWHQE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H", "smiles": "ClC1=CC(=C(Cl)C(Cl)=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1"}, {"compound_id": 3256198, "pref_name": "TRIETHYL PHOSPHITE", "inchikey": "BDZBKCUKTQZUTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15O3P/c1-4-7-10(8-5-2)9-6-3/h4-6H2,1-3H3", "smiles": "CCOP(OCC)OCC"}, {"compound_id": 2321484, "pref_name": "NITRIC ACID", "inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N", "inchi": "InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)", "smiles": "O=[N+]([O-])O"}, {"compound_id": 3208842, "pref_name": "3-METHYL-4-PENTENYL 2-METHYLISOCROTONATE", "inchikey": "JJUUVGROFZPNOE-POHAHGRESA-N", "inchi": "InChI=1/C11H18O2/c1-5-9(3)7-8-13-11(12)10(4)6-2/h5-6,9H,1,7-8H2,2-4H3", "smiles": "O=C(OCCC(C=C)C)C(=CC)C"}, {"compound_id": 3442657, "pref_name": "2-AMINO-4-(2-CHLORO-6-METHOXYQUINOLIN-3-YL)-6-[(4-CHLOROPHENYL)SULFANYL]PYRIDINE-3,5-DICARBONITRILE", "inchikey": "OYCCYEDJPFEOMC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H13Cl2N5OS/c1-31-14-4-7-19-12(8-14)9-16(21(25)29-19)20-17(10-26)22(28)30-23(18(20)11-27)32-15-5-2-13(24)3-6-15/h2-9H,1H3,(H2,28,30)", "smiles": "COc1ccc2nc(Cl)c(cc2c1)c3c(C#N)c(N)nc(Sc4ccc(Cl)cc4)c3C#N"}, {"compound_id": 3256557, "pref_name": "1-ISOBUTOXY-1-ISOPENTYLOXY-2-METHYLPROPANE", "inchikey": "GXDWJBFZVUJZMK-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O2/c1-10(2)7-8-14-13(12(5)6)15-9-11(3)4/h10-13H,7-9H2,1-6H3", "smiles": "CC(C)CCOC(OCC(C)C)C(C)C"}, {"compound_id": 3221952, "pref_name": "A-PHENYL[1,1'-BIPHENYL]-4-METHANOL", "inchikey": "WMFZVLIHQVUVGO-UHFFFAOYSA-N", "inchi": "InChI=1/C19H16O/c20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14,19-20H", "smiles": "OC(C=1C=CC=CC1)C=2C=CC(=CC2)C=3C=CC=CC3"}, {"compound_id": 3430299, "pref_name": "3-(DECYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "PGAJDYUDVRIKCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H23F3OS/c1-2-3-4-5-6-7-8-9-10-18-11-12(17)13(14,15)16/h2-11H2,1H3", "smiles": "CCCCCCCCCCSCC(=O)C(F)(F)F"}, {"compound_id": 3247475, "pref_name": "2H-INDOL-2-ONE, 1-ACETYL-3,3-BIS[4-(ACETYLOXY)PHENYL]-1,3-DIHYDRO-", "inchikey": "JPGUEMQIAGJQSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H21NO6/c1-16(28)27-24-7-5-4-6-23(24)26(25(27)31,19-8-12-21(13-9-19)32-17(2)29)20-10-14-22(15-11-20)33-18(3)30/h4-15H,1-3H3", "smiles": "CC(=O)Oc1ccc(cc1)C1(C(=O)N(C(=O)C)c2c1cccc2)c1ccc(OC(=O)C)cc1"}, {"compound_id": 3197799, "pref_name": "BENZENESULFONIC ACID, 2-AMINO-5-METHOXY-", "inchikey": "KZKGEEGADAWJFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO4S/c1-12-5-2-3-6(8)7(4-5)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)", "smiles": "COc1cc(c(N)cc1)S(=O)(=O)[O-]"}, {"compound_id": 3219237, "pref_name": "(2S,3S,4S,5R)-6-[[2-[(1-BENZYLPIPERIDIN-4-YL)METHYL]-6-METHOXY-1-OXO-2,3-DIHYDROINDEN-5-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "UBLKQFQMHFDJGO-OWECDQGASA-N", "inchi": "InChI=1S/C29H35NO9/c1-37-21-14-20-18(13-22(21)38-29-26(34)24(32)25(33)27(39-29)28(35)36)12-19(23(20)31)11-16-7-9-30(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,24-27,29,32-34H,7-12,15H2,1H3,(H,35,36)/t19?,24-,25-,26+,27-,29?/m0/s1", "smiles": "COc1cc2c(CC(CC3CCN(CC3)Cc3ccccc3)C2=O)cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2323763, "pref_name": "PERETINOIN", "inchikey": "UUBHZHZSIKRVIV-KCXSXWJSSA-N", "inchi": "InChI=1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/b14-8+,17-11+,18-13+,19-15+", "smiles": "CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C(=O)O"}, {"compound_id": 3208770, "pref_name": "4,7,10,13-TETRAAZAHEXADECANE-2,15-DIOL", "inchikey": "GKIPXBGKRKVRLA-UHFFFAOYSA-N", "inchi": "InChI=1/C12H30N4O2/c1-11(17)9-15-7-5-13-3-4-14-6-8-16-10-12(2)18/h11-18H,3-10H2,1-2H3", "smiles": "OC(C)CNCCNCCNCCNCC(O)C"}, {"compound_id": 3433121, "pref_name": "N-(3-CHLORO-4-METHYLPHENYL)-N-(2-(CYCLOHEXYLAMINO)-2-OXO-1-(2-(TRIFLUOROMETHYL)PHENYL)ETHYL)-4-METHYL-1,2,3-THIADIAZOLE-5-CARBOXAMIDE", "inchikey": "HDUDRPTZEWJYPU-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H26ClF3N4O2S/c1-15-12-13-18(14-21(15)27)34(25(36)23-16(2)32-33-37-23)22(24(35)31-17-8-4-3-5-9-17)19-10-6-7-11-20(19)26(28,29)30/h6-7,10-14,17,22H,3-5,8-9H2,1-2H3,(H,31,35)", "smiles": "Cc1ccc(cc1Cl)N(C(C(=O)NC2CCCCC2)c3ccccc3C(F)(F)F)C(=O)c4snnc4C"}, {"compound_id": 3197320, "pref_name": "3,6-DIACETYLMORPHINE", "inchikey": "GVGLGOZIDCSQPN-PVHGPHFFSA-N", "inchi": "InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1", "smiles": "CC(=O)Oc1ccc2c3c1O[C@@H]4[C@]35CCN([C@H](C2)[C@@H]5C=C[C@@H]4OC(=O)C)C"}, {"compound_id": 3228394, "pref_name": "1-(HYDROXYMETHYL)UNDECYL METHACRYLATE", "inchikey": "NTUWSTGSKDZEJX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O3/c1-4-5-6-7-8-9-10-11-12-15(13-17)19-16(18)14(2)3/h15,17H,2,4-13H2,1,3H3", "smiles": "O=C(OC(CO)CCCCCCCCCC)C(=C)C"}, {"compound_id": 2123319, "pref_name": "CAPSAICIN", "inchikey": "YKPUWZUDDOIDPM-SOFGYWHQSA-N", "inchi": "InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+", "smiles": "COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O"}, {"compound_id": 3242592, "pref_name": "CHEMBL157327", "inchikey": "MFCLOAFNUWAGGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12O/c1-7-3-4-9-6-8(2)11(12)10(9)5-7/h3-5,8H,6H2,1-2H3", "smiles": "CC1Cc2ccc(C)cc2C1=O"}, {"compound_id": 3222497, "pref_name": "4,4'-OXYDIANILINE", "inchikey": "HLBLWEWZXPIGSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2", "smiles": "Nc1ccc(Oc2ccc(N)cc2)cc1"}, {"compound_id": 3257719, "pref_name": "P-PHENYLENEDIACETIC ACID", "inchikey": "SLWIPPZWFZGHEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c11-9(12)5-7-1-2-8(4-3-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)", "smiles": "[O-]C(=O)Cc1ccc(CC(=O)[O-])cc1"}, {"compound_id": 3240063, "pref_name": "7,7-DIHYDROEBULOSIDE", "inchikey": "ZUUFVSDKQQQGTN-WLGYPTIJSA-N", "inchi": "InChI=1S/C21H34O10/c1-9(2)4-15(24)31-20-16-10(3)13(23)5-12(16)11(7-28-20)8-29-21-19(27)18(26)17(25)14(6-22)30-21/h7,9-10,12-14,16-23,25-27H,4-6,8H2,1-3H3/t10-,12+,13-,14+,16+,17+,18-,19+,20-,21+/m0/s1", "smiles": "C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)CC(C)C)O"}, {"compound_id": 3238683, "pref_name": "NEOISOMENTHOL", "inchikey": "NOOLISFMXDJSKH-OPRDCNLKSA-N", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1", "smiles": "C[C@@H]1CC[C@@H]([C@@H](C1)O)C(C)C"}, {"compound_id": 3219166, "pref_name": "MERCAPTOMETHYLPYRAZINE", "inchikey": "VQFGDOHENLRPFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2", "smiles": "C1=CN=C(C=N1)CS;SCc1cnccn1"}, {"compound_id": 2127765, "pref_name": "PF-03654764", "inchikey": "DJRDLCHHQYHQQK-UKIBZPOASA-N", "inchi": "InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,20-", "smiles": "CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1"}, {"compound_id": 3446091, "pref_name": "1-(5-BROMOTHIOPHEN-2-YL)-3-(3,4-DIMETHOXYPHENYL)PROP-2-EN-1-ONE", "inchikey": "UXLAUUKSEIFNRM-HWKANZROSA-N", "inchi": "InChI=1S/C15H13BrO3S/c1-18-12-6-4-10(9-13(12)19-2)3-5-11(17)14-7-8-15(16)20-14/h3-9H,1-2H3/b5-3+", "smiles": "COc1ccc(\\C=C\\C(=O)c2ccc(Br)s2)cc1OC"}, {"compound_id": 3453120, "pref_name": "2-BROMO-N-[2-(4-CHLOROPHENYL)-4-OXO-1,3-THIAZOLIDIN-3-YL]-5-METHOXYBENZAMIDE", "inchikey": "FQFDMUPTSYXIMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14BrClN2O3S/c1-24-12-6-7-14(18)13(8-12)16(23)20-21-15(22)9-25-17(21)10-2-4-11(19)5-3-10/h2-8,17H,9H2,1H3,(H,20,23)", "smiles": "COc1ccc(Br)c(c1)C(=O)NN2C(SCC2=O)c3ccc(Cl)cc3"}, {"compound_id": 3202063, "pref_name": "10-BROMO-1,2,3,4,5,6,7,8,13,13,14,14-DODECACHLORO-1,4,4A,4B,5,8,8A,12B-OCTAHYDRO-11-NITRO-1,4-5,8-DIMETHANOTRIPHENYLENE", "inchikey": "PQCIWCLZNVPWIH-UHFFFAOYSA-N", "inchi": "InChI=1/C20H6BrCl12NO2/c21-5-1-3-4(2-6(5)34(35)36)8-10(18(29)14(25)12(23)16(8,27)20(18,32)33)9-7(3)15(26)11(22)13(24)17(9,28)19(15,30)31/h1-2,7-10H", "smiles": "O=[N+]([O-])C=1C=C2C(=CC1Br)C3C(C4C2C5(Cl)C(Cl)=C(Cl)C4(Cl)C5(Cl)Cl)C6(Cl)C(Cl)=C(Cl)C3(Cl)C6(Cl)Cl"}, {"compound_id": 3452423, "pref_name": "4-(3-(4-AMINOPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL-4-METHYLBENZENESULFONATE", "inchikey": "LGRMPNQCOZYYOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H21N3O4S/c1-18-6-16-23(17-7-18)35(32,33)34-22-14-8-19(9-15-22)26-29-25-5-3-2-4-24(25)27(31)30(26)21-12-10-20(28)11-13-21/h2-17H,28H2,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)C3=Nc4ccccc4C(=O)N3c5ccc(N)cc5"}, {"compound_id": 3226209, "pref_name": "BENZOIC ACID, 2-(3,6-DIHYDROXY-9H-XANTHEN-9-YL)-", "inchikey": "MURGITYSBWUQTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)", "smiles": "OC(=O)c1ccccc1C1c2ccc(O)cc2Oc2c1ccc(O)c2"}, {"compound_id": 3207861, "pref_name": "DIBENZOFURAN-2-SULPHONIC ACID", "inchikey": "JANFYPHFIPGYTQ-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8O4S/c13-17(14,15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H,(H,13,14,15)", "smiles": "O=S(=O)(O)C=1C=CC=2OC=3C=CC=CC3C2C1"}, {"compound_id": 3244411, "pref_name": "PENTANEDIOIC ACID, DIDECYL ESTER", "inchikey": "FFPZYKQFAKXVSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48O4/c1-3-5-7-9-11-13-15-17-22-28-24(26)20-19-21-25(27)29-23-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3", "smiles": "CCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCC"}, {"compound_id": 3233467, "pref_name": "N1 C10 ALKANOLAMIDE", "inchikey": "LMVSBYPDMNAXPF-UHFFFAOYSA-N", "smiles": "OCCNC(CCCCCCCCC)=O"}, {"compound_id": 3223969, "pref_name": "1,2,3,4,6,7,8-HEPTACHLORODIBENZO[B,D]FURAN ( 1,2,3,4,6,7,8-H7CDF)", "inchikey": "WDMKCPIVJOGHBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)C(Cl)=C1Cl"}, {"compound_id": 3443647, "pref_name": "8-CHLORO-4-CYANO-1-(4-(2-FLUOROPHENYL)PIPERAZIN-YL)-3-PHENYLPYRIDO[1,2-A]BENZIMIDAZOLE", "inchikey": "BSXJAKMYXBOKTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H21ClFN5/c29-20-10-11-24-26(16-20)35-27(34-14-12-33(13-15-34)25-9-5-4-8-23(25)30)17-21(19-6-2-1-3-7-19)22(18-31)28(35)32-24/h1-11,16-17H,12-15H2", "smiles": "Fc1ccccc1N2CCN(CC2)c3cc(c4ccccc4)c(C#N)c5nc6ccc(Cl)cc6n35"}, {"compound_id": 3441993, "pref_name": "(E)-N'-(((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYLENE)BENZOHYDRAZIDE", "inchikey": "ZGWKNRFCIYBGQC-FAKCTINISA-N", "inchi": "InChI=1S/C21H20N2O4/c1-21-10-5-8-15(12-22-23-19(24)14-6-3-2-4-7-14)17(21)20(25)27-18(21)16-9-11-26-13-16/h2-4,6-7,9,11-13,18H,5,8,10H2,1H3,(H,23,24)/b22-12+/t18-,21+/m0/s1", "smiles": "C[C@@]12CCCC(=C1C(=O)O[C@H]2c3cocc3)\\C=N\\NC(=O)c4ccccc4"}, {"compound_id": 3260807, "pref_name": "N-[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]GLYCINE", "inchikey": "YJNQRRCNDSQTQO-ZDUSSCGKSA-N", "inchi": "InChI=1/C16H22N2O5/c1-11(2)8-13(15(21)17-9-14(19)20)18-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)NCC(=O)O)CC(C)C"}, {"compound_id": 3432695, "pref_name": "ETHYL-2-[2-(2-METHYL)-3-(2-METHYLPHENYL)-4(3H)-QUINAZOLIN-8-YLOXY)ACETYL]HYDRAZINCARBOXYLATE ", "inchikey": "PHUUZSHZKXYKDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O5/c1-4-29-21(28)24-23-18(26)12-30-17-11-7-9-15-19(17)22-14(3)25(20(15)27)16-10-6-5-8-13(16)2/h5-11H,4,12H2,1-3H3,(H,23,26)(H,24,28)", "smiles": "CCOC(=O)NNC(=O)COc1cccc2C(=O)N(C(=Nc12)C)c3ccccc3C"}, {"compound_id": 3203794, "pref_name": "4-[(4-CHLORO-2-METHYLPHENYL)AZO]-N-(3-CHLOROPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE", "inchikey": "QBXIINPDMOXVKS-UHFFFAOYSA-N", "inchi": "InChI=1/C24H17Cl2N3O2/c1-14-11-17(26)9-10-21(14)28-29-22-19-8-3-2-5-15(19)12-20(23(22)30)24(31)27-18-7-4-6-16(25)13-18/h2-13,30H,1H3,(H,27,31)", "smiles": "O=C(NC=1C=CC=C(Cl)C1)C2=CC=3C=CC=CC3C(N=NC4=CC=C(Cl)C=C4C)=C2O"}, {"compound_id": 3445477, "pref_name": "STRYCHNOFOLINE", "inchikey": "YAXAQXBFDAJGGS-OOPXJOFBSA-N", "inchi": "InChI=1S/C30H34N4O2/c1-3-18-17-34-13-11-30(23-9-8-20(35)16-25(23)32-29(30)36)27(34)15-19(18)14-26-28-22(10-12-33(26)2)21-6-4-5-7-24(21)31-28/h3-9,16,18-19,26-27,31,35H,1,10-15,17H2,2H3,(H,32,36)/t18-,19-,26-,27-,30-/m0/s1", "smiles": "CN1CCc2c([nH]c3ccccc23)[C@@H]1C[C@H]4C[C@@H]5N(CC[C@@]56C(=O)Nc7cc(O)ccc67)C[C@@H]4C=C"}, {"compound_id": 3229496, "pref_name": "ACRYLIC ACID, ACRYLIC ACID, 2-ETHYLHEXYL ESTER, COPOLYMER", "inchikey": "RXQKKPDQYISKHD-UHFFFAOYSA-N", "smiles": "CCCCC(CC)COC(=O)C=C.C=CC(=O)O"}, {"compound_id": 3440024, "pref_name": "2,2'-({3-METHYL-5-[2-(4-NITROPHENYL)ETHENYL]-1H-PYRROLE-2,4-DIYL}DICARBONYL)DIHYDRAZINECARBOTHIOAMIDE", "inchikey": "FUWCRADBBDYZNX-QPJJXVBHSA-N", "inchi": "InChI=1S/C17H18N8O4S2/c1-8-12(14(26)21-23-16(18)30)11(20-13(8)15(27)22-24-17(19)31)7-4-9-2-5-10(6-3-9)25(28)29/h2-7,20H,1H3,(H,21,26)(H,22,27)(H3,18,23,30)(H3,19,24,31)/b7-4+", "smiles": "Cc1c([nH]c(\\C=C\\c2ccc(cc2)[N+](=O)[O-])c1C(=O)NNC(=S)N)C(=O)NNC(=S)N"}, {"compound_id": 3459357, "pref_name": "17-[3-(1H-IMIDAZOL-1-YL)PROPYL]-17-AZAPENTACYCLO[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]NONADECA-2,4,6,9(14),10,12-HEXAENE-16,18-DIONE", "inchikey": "BOLQPYGCQPHKNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H21N3O2/c28-23-21-19-15-6-1-2-7-16(15)20(18-9-4-3-8-17(18)19)22(21)24(29)27(23)12-5-11-26-13-10-25-14-26/h1-4,6-10,13-14,19-22H,5,11-12H2", "smiles": "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1CCCn6ccnc6"}, {"compound_id": 3204475, "pref_name": "6-CHLORO-7-NITROQUINOXALINE", "inchikey": "GVENYEPMSTYETH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4ClN3O2/c9-5-3-6-7(11-2-1-10-6)4-8(5)12(13)14/h1-4H", "smiles": "C1=NC2=CC(=C(C=C2N=C1)Cl)[N+](=O)[O-]"}, {"compound_id": 2319388, "pref_name": "ALCURONIUM", "inchikey": "MUQUYTSLDVKIOF-CHJKCJHBSA-N", "inchi": "InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1", "smiles": "C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\\CO)C2)[C@H]54)[C@@H]69"}, {"compound_id": 3251830, "pref_name": "PURVALANOL A", "inchikey": "PMXCMJLOPOFPBT-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1", "smiles": "CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1"}, {"compound_id": 3246934, "pref_name": "FORAMSULFURON", "inchikey": "PXDNXJSDGQBLKS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)", "smiles": "O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C"}, {"compound_id": 3206374, "pref_name": "[1,1'-BIPHENYL]-3-SULFONIC ACID, 4,4'-DIAMINO-", "inchikey": "FGQDYDZVRHQDIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3S/c13-10-4-1-8(2-5-10)9-3-6-11(14)12(7-9)18(15,16)17/h1-7H,13-14H2,(H,15,16,17)", "smiles": "Nc1ccc(cc1)c1cc(c(N)cc1)S(=O)(=O)O"}, {"compound_id": 3433102, "pref_name": "PHOSPHINE", "inchikey": "XYFCBTPGUUZFHI-UHFFFAOYSA-N", "inchi": "InChI=1S/H3P/h1H3", "smiles": "P"}, {"compound_id": 3237215, "pref_name": "INDOLE-5-CARBONITRILE", "inchikey": "YHYLDEVWYOFIJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H", "smiles": "N#Cc1cc2c([nH]cc2)cc1"}, {"compound_id": 3194160, "pref_name": "1-ETHYL-2-PYRROLECARBOXALDEHYDE", "inchikey": "DVLGEHCERRWDIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3", "smiles": "CCN1C=CC=C1C=O"}, {"compound_id": 3249801, "pref_name": "PHOSPHORIC ACID, P,P'-1,3-PHENYLENE P,P,P',P'-TETRAKIS(2,6-DIMETHYLPHENYL) ESTER", "inchikey": "YOLFSLXHLNWPKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H40O8P2/c1-25-14-9-15-26(2)35(25)43-47(39,44-36-27(3)16-10-17-28(36)4)41-33-22-13-23-34(24-33)42-48(40,45-37-29(5)18-11-19-30(37)6)46-38-31(7)20-12-21-32(38)8/h9-24H,1-8H3", "smiles": "Cc1cccc(C)c1OP(=O)(Oc1cccc(OP(=O)(Oc2c(C)cccc2C)Oc2c(C)cccc2C)c1)Oc1c(C)cccc1C"}, {"compound_id": 3438309, "pref_name": "4-(5-(4-BROMOPHENYL)-4H-[1,2,4]TRIAZOL-3-YLMETHOXY)-2HCHROMEN-2-ONE", "inchikey": "NSLZNLGAAOARCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12BrN3O3/c19-12-7-5-11(6-8-12)18-20-16(21-22-18)10-24-15-9-17(23)25-14-4-2-1-3-13(14)15/h1-9H,10H2,(H,20,21,22)", "smiles": "Brc1ccc(cc1)c2nnc(COC3=CC(=O)Oc4ccccc34)[nH]2"}, {"compound_id": 3228291, "pref_name": "C18 ALCOHOL, PREDOMINATELY LINEAR, 26 EO", "inchikey": "LLAOPUBYXBDJKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C70H142O27/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-72-21-23-74-25-27-76-29-31-78-33-35-80-37-39-82-41-43-84-45-47-86-49-51-88-53-55-90-57-59-92-61-63-94-65-67-96-69-70-97-68-66-95-64-62-93-60-58-91-56-54-89-52-50-87-48-46-85-44-42-83-40-38-81-36-34-79-32-30-77-28-26-75-24-22-73-20-18-71/h71H,2-70H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3198591, "pref_name": "BRALLOBARBITAL", "inchikey": "DYODAJAEQDVYFX-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h3H,1-2,4-5H2,(H2,12,13,14,15,16)", "smiles": "BrC(=C)CC1(CC=C)C(=O)NC(=O)NC1=O"}, {"compound_id": 3221632, "pref_name": "1-ETHYL-3-METHYLPIPERIDINE", "inchikey": "YSPBEFPTFBRJBH-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17N/c1-3-9-6-4-5-8(2)7-9/h8H,3-7H2,1-2H3", "smiles": "N1(CC)CCCC(C)C1"}, {"compound_id": 3430650, "pref_name": "(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-(3-CARBOXYBENZYLOXY)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID ", "inchikey": "PGQYDENFZPYITQ-RDDJMYFXSA-N", "inchi": "InChI=1S/C38H54O5/c1-33(2)17-19-38(32(41)42)20-18-36(6)26(27(38)22-33)11-12-29-35(5)15-14-30(34(3,4)28(35)13-16-37(29,36)7)43-23-24-9-8-10-25(21-24)31(39)40/h8-11,21,27-30H,12-20,22-23H2,1-7H3,(H,39,40)(H,41,42)/t27-,28-,29+,30-,35-,36+,37+,38-/m0/s1", "smiles": "CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6cccc(c6)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O"}, {"compound_id": 3428847, "pref_name": "2-(4-((3-(ETHYLTHIO)-5-PHENYL-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "MVXLQRRYBLQKIQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H22N4O3S/c1-2-33-25-28-27-22(18-8-4-3-5-9-18)29(25)16-17-12-14-19(15-13-17)26-23(30)20-10-6-7-11-21(20)24(31)32/h3-15H,2,16H2,1H3,(H,26,30)(H,31,32)", "smiles": "CCSc1nnc(c2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3227726, "pref_name": "D-GLUCONIC ACID", "inchikey": "RGHNJXZEOKUKBD-SQOUGZDYSA-N", "inchi": "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O"}, {"compound_id": 3239468, "pref_name": "SCH 37224", "inchikey": "XYPLAQBAOLXYJB-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H17N3O2/c22-16-14-9-6-10-19-17(14)21(13-7-2-1-3-8-13)18(23)15(16)20-11-4-5-12-20/h1-3,6-10,15H,4-5,11-12H2", "smiles": "OC1=C(N2CCCC2)C(=O)c3cccnc3N1c4ccccc4"}, {"compound_id": 3217069, "pref_name": "TERRITREM C", "inchikey": "FTTNXWIFPFEOQT-JUDWXZBOSA-N", "inchi": "InChI=1S/C28H32O9/c1-24(2)8-7-21(29)26(4)27(24,32)10-9-25(3)28(26,33)14-16-18(37-25)13-17(36-23(16)31)15-11-19(34-5)22(30)20(12-15)35-6/h7-8,11-13,30,32-33H,9-10,14H2,1-6H3/t25-,26+,27-,28-/m1/s1", "smiles": "COC1=CC(=CC(OC)=C1O)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]34C)O2)C(=O)O1"}, {"compound_id": 3211941, "pref_name": "(S)-2-((METHOXYCARBONYL)AMINO)-3-METHYLBUTANOIC ACID", "inchikey": "CEFVHPDFGLDQKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NO4/c1-4(2)5(6(9)10)8-7(11)12-3/h4-5H,1-3H3,(H,8,11)(H,9,10)", "smiles": "COC(=O)NC(C(C)C)C(O)=O"}, {"compound_id": 3206062, "pref_name": "SA 466", "inchikey": "BSHDUMDXSRLRBI-JOYOIKCWSA-N", "inchi": "InChI=1S/C13H15NO4S2/c15-10-4-2-1-3-8(10)12-14(11(16)5-6-19)9(7-20-12)13(17)18/h1-4,9,12,15,19H,5-7H2,(H,17,18)/t9-,12+/m0/s1", "smiles": "OC(=O)[C@@H]1CS[C@@H](N1C(=O)CCS)c2ccccc2O"}, {"compound_id": 3194529, "pref_name": "1-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)HEPTA-1,6-DIEN-3-OL", "inchikey": "CUUPRDMEAKEYAC-UHFFFAOYSA-N", "inchi": "InChI=1/C16H26O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,14-15,17H,1,6-7,9,12H2,2-4H3", "smiles": "OC(C=CC1C(=CCCC1(C)C)C)CCC=C"}, {"compound_id": 3221390, "pref_name": "1,1-DICHLOROPROPENE", "inchikey": "ZAIDIVBQUMFXEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4Cl2/c1-2-3(4)5/h2H,1H3", "smiles": "CC=C(Cl)Cl"}, {"compound_id": 3227084, "pref_name": "5-(METHYLTHIO)PENTYL ISOTHIOCYANATE", "inchikey": "HBVIMVJTUQNSEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3", "smiles": "CSCCCCCN=C=S"}, {"compound_id": 3428204, "pref_name": "N-(4-(3-BROMOPHENYLAMINO)-3-CYANOQUINOLIN-6-YL)-4-(METHOXYMETHOXY)BUT-2-YNAMIDE ", "inchikey": "KBBWAZYDYIKZBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17BrN4O3/c1-29-14-30-9-3-6-21(28)26-18-7-8-20-19(11-18)22(15(12-24)13-25-20)27-17-5-2-4-16(23)10-17/h2,4-5,7-8,10-11,13H,9,14H2,1H3,(H,25,27)(H,26,28)", "smiles": "COCOCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1"}, {"compound_id": 3235436, "pref_name": "N,N,N',N'-TETRAMETHYLBENZIDINE", "inchikey": "YRNWIFYIFSBPAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N2/c1-17(2)15-9-5-13(6-10-15)14-7-11-16(12-8-14)18(3)4/h5-12H,1-4H3", "smiles": "CN(C)c1ccc(cc1)c1ccc(cc1)N(C)C"}, {"compound_id": 3456370, "pref_name": "(E)-3-(4-HYDROXY-3-METHOXYPHENYL)-1-(5-PROPYLPYRAZIN-2-YL)PROP-2-EN-1-ONE", "inchikey": "NBWVCOCKCXYOTG-FNORWQNLSA-N", "inchi": "InChI=1S/C17H18N2O3/c1-3-4-13-10-19-14(11-18-13)15(20)7-5-12-6-8-16(21)17(9-12)22-2/h5-11,21H,3-4H2,1-2H3/b7-5+", "smiles": "CCCc1cnc(cn1)C(=O)\\C=C\\c2ccc(O)c(OC)c2"}, {"compound_id": 3446107, "pref_name": "3,6-DIMETHYL-9-(2-CHLORO-3-TRIFLUOROMETHYLPHENYL)-3,4,6,7-TETRAHYDROACRIDINE-1,8(2H,5H,9H,10H)-DIONE", "inchikey": "NURUYHHKVUOICL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H21ClF3NO2/c1-10-6-14-19(16(28)8-10)18(20-15(27-14)7-11(2)9-17(20)29)12-4-3-5-13(21(12)23)22(24,25)26/h3-5,10-11,18,27H,6-9H2,1-2H3", "smiles": "CC1CC(=O)C2=C(C1)NC3=C(C2c4cccc(c4Cl)C(F)(F)F)C(=O)CC(C)C3"}, {"compound_id": 3201143, "pref_name": "3-BROMOFURAN", "inchikey": "LXWLEQZDXOQZGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3BrO/c5-4-1-2-6-3-4/h1-3H", "smiles": "Brc1cocc1"}, {"compound_id": 3225591, "pref_name": "1,3-PENTADIENE, 1,1-DICHLORO-4-METHYL-", "inchikey": "YYOLVILSZOVWLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8Cl2/c1-5(2)3-4-6(7)8/h3-4H,1-2H3", "smiles": "CC(=CC=C(Cl)Cl)C"}, {"compound_id": 2123315, "pref_name": "CAPECITABINE", "inchikey": "GAGWJHPBXLXJQN-UORFTKCHSA-N", "inchi": "InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1", "smiles": "CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F"}, {"compound_id": 3260327, "pref_name": "A-[4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-2-NAPHTHACENECARBOXAMIDO]-4-(2-HYDROXYETHYL)-1-PIPERAZINEACETIC ACID", "inchikey": "HRWVXKVRSNICJQ-IVMLIKNRSA-N", "inchi": "InChI=1S/C30H38N4O11/c1-29(44)14-5-4-6-17(36)18(14)22(37)19-15(29)13-16-21(32(2)3)23(38)20(25(40)30(16,45)24(19)39)27(41)31-26(28(42)43)34-9-7-33(8-10-34)11-12-35/h4-6,15-16,21,26,35-36,38-39,44-45H,7-13H2,1-3H3,(H,31,41)(H,42,43)/t15?,16?,21-,26?,29+,30-/m1/s1", "smiles": "C[C@@]1(c2cccc(c2C(=O)C3=C([C@@]4(C(CC31)[C@H](C(=C(C4=O)C(=O)NC(C(=O)O)N5CCN(CC5)CCO)O)N(C)C)O)O)O)O"}, {"compound_id": 3236023, "pref_name": "NONYLPHENOXYPOLYETHOXYETHANOL", "smiles": "[H]OCCO*.CCCCCCCCC1=CC=CC=C1 |c:15,17,t:13,lp:1:2,4:2,m:5:18.19.17,Sg:n:1,2,3::ht|"}, {"compound_id": 3445117, "pref_name": "(+/-)-2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)-1-METHYLETHYL2,5-DIFLUOROBENZOATE", "inchikey": "MLSJMORZFXMKHX-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13F2NO4/c1-10(25-18(24)14-8-11(19)6-7-15(14)20)9-21-16(22)12-4-2-3-5-13(12)17(21)23/h2-8,10H,9H2,1H3", "smiles": "CC(CN1C(=O)c2ccccc2C1=O)OC(=O)c3cc(F)ccc3F"}, {"compound_id": 3435262, "pref_name": "METHYL 2-((5-METHYL-1H-1,2,4-TRIAZOL-3-YL)DISULFANYL)BENZOATE", "inchikey": "SODBCWAQAREDLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11N3O2S2/c1-7-12-11(14-13-7)18-17-9-6-4-3-5-8(9)10(15)16-2/h3-6H,1-2H3,(H,12,13,14)", "smiles": "COC(=O)c1ccccc1SSc2n[nH]c(C)n2"}, {"compound_id": 3252008, "pref_name": "2-ACETYLFLUORENE", "inchikey": "IBASEVZORZFIIH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O/c1-10(16)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8H,9H2,1H3", "smiles": "CC(=O)c1ccc2c(Cc3c2cccc3)c1"}, {"compound_id": 3454278, "pref_name": "ZINC PHOSPHATE", "inchikey": "LRXTYHSAJDENHV-UHFFFAOYSA-H", "inchi": "InChI=1S/2H3O4P.3Zn/c2*1-5(2,3)4;;;/h2*(H3,1,2,3,4);;;/q;;3*+2/p-6", "smiles": "[Zn+2].[Zn+2].[Zn+2].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-]"}, {"compound_id": 3197137, "pref_name": "6-ISOCYANATO-2,2,4,4-TETREFLUORO-1,3-BENZODIOXENE", "inchikey": "MWFKCAONPRJVKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H3F4NO3/c10-8(11)6-3-5(14-4-15)1-2-7(6)16-9(12,13)17-8/h1-3H", "smiles": "FC1(F)OC2=C(C=C(C=C2)N=C=O)C(F)(F)O1"}, {"compound_id": 3257594, "pref_name": "DISODIUM 5-[[4'-[(2-AMINO-8-HYDROXY-6-SULPHONATO-1-NAPHTHYL)AZO][1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE", "inchikey": "YCMOBGSVZYLYBZ-UHFFFAOYSA-L", "inchi": "InChI=1/C29H21N5O7S.2Na/c30-24-11-5-18-13-22(42(39,40)41)15-26(36)27(18)28(24)34-32-20-8-3-17(4-9-20)16-1-6-19(7-2-16)31-33-21-10-12-25(35)23(14-21)29(37)38;;/h1-15,35-36H,30H2,(H,37,38)(H,39,40,41);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)C3=CC=C(N=NC4=C(N)C=CC5=CC(=CC(O)=C54)S(=O)(=O)[O-])C=C3)=CC=C1O"}, {"compound_id": 3216459, "pref_name": "[1,1'-BIPHENYL]-4,4'-DIOL, 3,3',5,5'-TETRAKIS(1,1-DIMETHYLETHYL)-", "inchikey": "GSOYMOAPJZYXTB-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H42O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3", "smiles": "CC(C)(C)c1cc(cc(c1O)C(C)(C)C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3195064, "pref_name": "2,6-DIBROMO-4-FLUOROANILINE", "inchikey": "VHPLZFGCNLDYQH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Br2FN/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,10H2", "smiles": "Nc1c(Br)cc(F)cc1Br"}, {"compound_id": 3198843, "pref_name": "SCLAREOL", "inchikey": "XVULBTBTFGYVRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15?,16-,18+,19+,20-/m1/s1", "smiles": "CC1(C)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)C=C"}, {"compound_id": 3193064, "pref_name": "RECLAZEPAM", "inchikey": "MQGIGGJUPITZSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H13Cl2N3O2/c19-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)20)21-7-8-23(15)18-22-16(24)10-25-18/h1-6,9H,7-8,10H2", "smiles": "Clc1ccc2N(CCN=C(c3ccccc3Cl)c2c1)C4=NC(=O)CO4"}, {"compound_id": 3230915, "pref_name": "CIFOSTODINE", "inchikey": "NMPZCCZXCOMSDQ-XVFCMESISA-N", "inchi": "InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1", "smiles": "O=C1N=C(N)C=CN1C2OC(CO)C3OP(=O)(O)OC23"}, {"compound_id": 3212046, "pref_name": "RPR 122701", "inchikey": "BYPUGCWAOMUKTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H14ClN3O2/c15-12-11(14(16)19)10-5-1-2-7-18(10)13(12)9-4-3-6-17(20)8-9/h3-4,6,8H,1-2,5,7H2,(H2,16,19)", "smiles": "C1CCn2c(C1)c(c(c2c1cccn(=O)c1)Cl)C(=N)O"}, {"compound_id": 3213640, "pref_name": "TETRAKIS(2-METHOXYETHYL) ORTHOSILICATE", "inchikey": "JSECNWXDEZOMPD-UHFFFAOYSA-N", "inchi": "InChI=1/C12H28O8Si/c1-13-5-9-17-21(18-10-6-14-2,19-11-7-15-3)20-12-8-16-4/h5-12H2,1-4H3", "smiles": "O(C)CCO[Si](OCCOC)(OCCOC)OCCOC"}, {"compound_id": 2127165, "pref_name": "LENVATINIB", "inchikey": "WOSKHXYHFSIKNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O"}, {"compound_id": 3208708, "pref_name": "C.I. PIGMENT RED 53", "inchikey": "POJOORKDYOPQLS-UHFFFAOYSA-L", "inchi": "InChI=1/2C17H13ClN2O4S.Ba/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/p-2", "smiles": "[Ba+2].O=S(=O)([O-])C1=CC(Cl)=C(C=C1N=NC2=C(O)C=CC=3C=CC=CC32)C.O=S(=O)([O-])C1=CC(Cl)=C(C=C1N=NC2=C(O)C=CC=3C=CC=CC32)C"}, {"compound_id": 3243751, "pref_name": "2,3-DIBROMOPROPIONONITRILE", "inchikey": "ARRIEYYNOLTVTE-UHFFFAOYSA-N", "inchi": "InChI=1/C3H3Br2N/c4-1-3(5)2-6/h3H,1H2", "smiles": "N#CC(Br)CBr"}, {"compound_id": 3197570, "pref_name": "CICLIOMENOL", "inchikey": "YDHKCEOBMPNVDR-UHFFFAOYSA-N", "inchi": "InChI=1/C14H19IO/c1-9-8-12(16)13(10(2)14(9)15)11-6-4-3-5-7-11/h8,11,16H,3-7H2,1-2H3", "smiles": "IC=1C(=CC(O)=C(C1C)C2CCCCC2)C"}, {"compound_id": 3254897, "pref_name": "NA-BENZOYL-L-HISTIDINE", "inchikey": "AUDPUFBIVWMAED-UHFFFAOYSA-N", "inchi": "InChI=1/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)", "smiles": "O=C(O)C(NC(=O)C=1C=CC=CC1)CC=2N=CNC2"}, {"compound_id": 3440886, "pref_name": "N-(2,5-DIFLUOROPHENYL)-5-METHYL-7-(TRIFLUOROMETHYL)-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "CBGWXLSIBNPZGM-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H8F5N5O2S/c1-6-19-10(13(16,17)18)5-11-20-12(21-23(6)11)26(24,25)22-9-4-7(14)2-3-8(9)15/h2-5,22H,1H3", "smiles": "Cc1nc(cc2nc(nn12)S(=O)(=O)Nc3cc(F)ccc3F)C(F)(F)F"}, {"compound_id": 2324005, "pref_name": "FOSPROPOFOL DISODIUM", "inchikey": "LWYLQNWMSGFCOZ-UHFFFAOYSA-L", "inchi": "InChI=1S/C13H21O5P.2Na/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16;;/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16);;/q;2*+1/p-2", "smiles": "CC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-].[Na+].[Na+]"}, {"compound_id": 3442172, "pref_name": "3-(4-METHOXYBENZENESELENONYL)-[1,2,4]TRIAZOLE-1-CARBOXYLICACID DIETHYLAMIDE", "inchikey": "BIQHVIOZBZZXHQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N4O4Se/c1-4-17(5-2)14(19)18-10-15-13(16-18)23(20,21)12-8-6-11(22-3)7-9-12/h6-10H,4-5H2,1-3H3", "smiles": "CCN(CC)C(=O)n1cnc(n1)[Se](=O)(=O)c2ccc(OC)cc2"}, {"compound_id": 3201958, "pref_name": "GLUCOEVATROMONOSIDE", "inchikey": "BKLVUVLBSZAKIF-DQEYRRRMSA-N", "smiles": "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O"}, {"compound_id": 3257883, "pref_name": "BUCLOSAMIDE [INN:BAN:DCF]", "inchikey": "ZGJHIFYEQJEUKA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14ClNO2/c1-2-3-6-13-11(15)9-5-4-8(12)7-10(9)14/h4-5,7,14H,2-3,6H2,1H3,(H,13,15)", "smiles": "CCCCNC(=O)c1ccc(Cl)cc1O"}, {"compound_id": 3245462, "pref_name": "BENZOIC ACID, 2-[[2-METHYL-3-[4-(1-METHYLETHYL)PHENYL]PROPYLIDENE]AMINO]-, METHYL ESTER", "inchikey": "GPMKWOCILXNQON-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO2/c1-15(2)18-11-9-17(10-12-18)13-16(3)14-22-20-8-6-5-7-19(20)21(23)24-4/h5-12,14-16H,13H2,1-4H3", "smiles": "COC(=O)c1ccccc1N=CC(C)Cc2ccc(cc2)C(C)C"}, {"compound_id": 3434990, "pref_name": "1-[(3S)-3-(4-METHOXYPHENYL)HEPTYL]-1H-1,2,4-TRIAZOLE", "inchikey": "UCIULKFVCITFNF-AWEZNQCLSA-N", "inchi": "InChI=1S/C16H23N3O/c1-3-4-5-14(10-11-19-13-17-12-18-19)15-6-8-16(20-2)9-7-15/h6-9,12-14H,3-5,10-11H2,1-2H3/t14-/m0/s1", "smiles": "CCCC[C@@H](CCn1cncn1)c2ccc(OC)cc2"}, {"compound_id": 3219689, "pref_name": "DELTA-METHYL-EPSILON-CAPROLACTONE", "inchikey": "GZGQVPASOBQUKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-6-3-2-4-7(8)9-5-6/h6H,2-5H2,1H3", "smiles": "CC1CCCC(=O)OC1"}, {"compound_id": 2123364, "pref_name": "CEFTAROLINE FOSAMIL", "inchikey": "ZCCUWMICIWSJIX-NQJJCJBVSA-N", "inchi": "InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1", "smiles": "CCO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1"}, {"compound_id": 3235524, "pref_name": "(R,S)-EQUOL", "inchikey": "ADFCQWZHKCXPAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2", "smiles": "Oc1ccc(cc1)C1COc2cc(O)ccc2C1"}, {"compound_id": 3194259, "pref_name": "DIETHYL ((ETHYLTHIO)METHYL)PHOSPHONATE", "inchikey": "FTTKKJQNGIJGOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17O3PS/c1-4-9-11(8,10-5-2)7-12-6-3/h4-7H2,1-3H3", "smiles": "CCOP(=O)(CSCC)OCC"}, {"compound_id": 3452881, "pref_name": "(E)-5'-(4'-ISOPROPYLTHIAZOL-2-YL)-4'-PHENYL-4'H-1',2',4'-TRIAZOL-3'-YLTHIO-(3''-NITROBENZYLIDENE)ACETOHYDRAZIDE", "inchikey": "WRHOHLAOESPRKV-WYMPLXKRSA-N", "inchi": "InChI=1S/C23H21N7O3S2/c1-15(2)19-13-34-22(25-19)21-27-28-23(29(21)17-8-4-3-5-9-17)35-14-20(31)26-24-12-16-7-6-10-18(11-16)30(32)33/h3-13,15H,14H2,1-2H3,(H,26,31)/b24-12+", "smiles": "CC(C)c1csc(n1)c2nnc(SCC(=O)N\\N=C\\c3cccc(c3)[N+](=O)[O-])n2c4ccccc4"}, {"compound_id": 3448766, "pref_name": "2-(4-CHLOROBENZYL)-4-(2,6-DICHLOROPHENYL)THIAZOLE", "inchikey": "KUSMDLOJVSSQFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl3NS/c17-11-6-4-10(5-7-11)8-15-20-14(9-21-15)16-12(18)2-1-3-13(16)19/h1-7,9H,8H2", "smiles": "Clc1ccc(Cc2nc(cs2)c3c(Cl)cccc3Cl)cc1"}, {"compound_id": 2123827, "pref_name": "ENCORAFENIB", "inchikey": "CMJCXYNUCSMDBY-ZDUSSCGKSA-N", "inchi": "InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1", "smiles": "COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1"}, {"compound_id": 3460965, "pref_name": "(2E)-3-(3-FLUOROPHENYL)-1-(5-METHYLFURAN-2-YL)PROP-2-EN-1-ONE ", "inchikey": "XFTFESMGIFGXLA-VOTSOKGWSA-N", "inchi": "InChI=1S/C14H11FO2/c1-10-5-8-14(17-10)13(16)7-6-11-3-2-4-12(15)9-11/h2-9H,1H3/b7-6+", "smiles": "Cc1oc(cc1)C(=O)\\C=C\\c2cccc(F)c2"}, {"compound_id": 3427578, "pref_name": "5-ETHOXYMETHYL-7-FLUORO-3-OXO-1,2,3,5-TETRAHYDRO-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-4-CARBOXYLIC ACID (2-FLUORO-PHENYL)-AMIDE ", "inchikey": "VQOQDABVGWLROX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19F2N3O3/c1-2-29-12-26-17-11-13(22)7-8-16(17)25-10-9-18(27)19(21(25)26)20(28)24-15-6-4-3-5-14(15)23/h3-8,11H,2,9-10,12H2,1H3,(H,24,28)", "smiles": "CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c4ccc(F)cc14"}, {"compound_id": 3439296, "pref_name": "3-(3,5-DIMETHOXYPHENYL)-1-(NAPHTHALEN-2-YL)PROP-2-EN-1-ONE", "inchikey": "NSGCFOBTJVKYLH-JXMROGBWSA-N", "inchi": "InChI=1S/C21H18O3/c1-23-19-11-15(12-20(14-19)24-2)7-10-21(22)18-9-8-16-5-3-4-6-17(16)13-18/h3-14H,1-2H3/b10-7+", "smiles": "COc1cc(OC)cc(\\C=C\\C(=O)c2ccc3ccccc3c2)c1"}, {"compound_id": 3246250, "pref_name": "VENLAFAXINE MET 13 -439", "inchikey": "GRDOISGIGBUYGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H33NO8/c1-23(2)12-15(22(29)10-4-3-5-11-22)13-6-8-14(9-7-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h6-9,15-19,21,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)", "smiles": "OC1(CCCCC1)C(CN(C)C)c2ccc(OC3OC(C(O)=O)C(O)C(O)C3O)cc2"}, {"compound_id": 3459999, "pref_name": "(2Z,4Z)-9-CHLORO-N-(3-FLUOROPHENYL)-10-METHYL-[1,3,4]THIADIAZEPINO[7,6-B]QUINOLIN-2-AMINE", "inchikey": "NCJIMPPOMQMPCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12ClFN4S/c1-10-15(19)6-5-11-7-12-9-21-24-18(25-17(12)23-16(10)11)22-14-4-2-3-13(20)8-14/h2-9H,1H3,(H,22,24)", "smiles": "Cc1c(Cl)ccc2cc3C=NN=C(Nc4cccc(F)c4)Sc3nc12"}, {"compound_id": 3253975, "pref_name": "2-[(4-HYDROXYPHENYL)METHYL]PHENOL", "inchikey": "LVLNPXCISNPHLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2", "smiles": "OC1=CC=C(CC2=C(O)C=CC=C2)C=C1"}, {"compound_id": 3230138, "pref_name": "1,2,3,4-TETRAHYDROPHTHALAZINE", "inchikey": "STIWEDICJHIFJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-4,9-10H,5-6H2", "smiles": "[Cl-].C1NNCc2ccccc12.[H+]"}, {"compound_id": 3439621, "pref_name": "2-CHLORO-N-(9-HYDROXY-9-MORPHOLIN-4-YL-6,7,9,9ATETRAHYDRO-5H-PYRIMIDO[5,4-A]PYRROLIZIN-4-YL)ACETAMIDE", "inchikey": "CZGQRUKMAYTUPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20ClN5O3/c16-8-11(22)19-14-12-10-2-1-3-21(10)15(23,13(12)17-9-18-14)20-4-6-24-7-5-20/h9,13,23H,1-8H2,(H,17,18,19,22)", "smiles": "OC1(C2N=CN=C(NC(=O)CCl)C2=C3CCCN13)N4CCOCC4"}, {"compound_id": 3435684, "pref_name": "8-METHYL-2-[2-PHENYLETHANY]-3,6-DIHYDROIMIDAZO[4,5-C]PYRAZOLO[3,4-E]PYRIDAZINE", "inchikey": "JZZIZMWFNVCOLF-FPLPWBNLSA-N", "inchi": "InChI=1S/C15H12N6/c1-9-12-13-15(21-20-14(12)19-18-9)17-11(16-13)8-7-10-5-3-2-4-6-10/h2-8H,1H3,(H,16,17,21)(H,18,19,20)/b8-7-", "smiles": "Cc1n[nH]c2nnc3nc(\\C=C/c4ccccc4)[nH]c3c12"}, {"compound_id": 3457023, "pref_name": "ETHYL 2-(3,5-DIBROMO-4-HYDROXYBENZYLIDENE)-5-(4-METHOXYPHENYL)-7-METHYL-3-OXO-3,5-DIHYDRO-2H-THIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLATE", "inchikey": "CWHNVISACNFCOE-WQRHYEAKSA-N", "inchi": "InChI=1S/C24H20Br2N2O5S/c1-4-33-23(31)19-12(2)27-24-28(20(19)14-5-7-15(32-3)8-6-14)22(30)18(34-24)11-13-9-16(25)21(29)17(26)10-13/h5-11,20,29H,4H2,1-3H3/b18-11-", "smiles": "CCOC(=O)C1=C(C)N=C2S\\C(=C/c3cc(Br)c(O)c(Br)c3)\\C(=O)N2C1c4ccc(OC)cc4"}, {"compound_id": 3219594, "pref_name": "N-BUTYLPYRIDINE-2-METHYLAMINE", "inchikey": "YIHVRGYQUTZXNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N2/c1-2-3-7-11-9-10-6-4-5-8-12-10/h4-6,8,11H,2-3,7,9H2,1H3", "smiles": "CCCCNCc1ncccc1"}, {"compound_id": 3208794, "pref_name": "BUTIROSIN A", "inchikey": "XEQLFNPSYWZPOW-SVRMBHBBSA-N", "inchi": "InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1", "smiles": "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O)O[C@H]2[C@@H]([C@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N"}, {"compound_id": 3231494, "pref_name": "AZOLURON", "inchikey": "VXCPRNLPDPYSLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O/c1-2-16-11(8-9-13-16)15-12(17)14-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H2,14,15,17)", "smiles": "CCn1nccc1NC(=O)Nc1ccccc1"}, {"compound_id": 3437972, "pref_name": "PROPYL 3-(2,3-DIMETHOXYPHENYL)-2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)ACRYLATE", "inchikey": "YDZCSBNRCSQDCU-HKOYGPOVSA-N", "inchi": "InChI=1S/C30H29NO7S/c1-4-16-37-29(33)24(18-21-6-5-7-25(35-2)27(21)36-3)20-10-14-23(15-11-20)38-22-12-8-19(9-13-22)17-26-28(32)31-30(34)39-26/h5-15,18,26H,4,16-17H2,1-3H3,(H,31,32,34)/b24-18+", "smiles": "CCCOC(=O)\\C(=C\\c1cccc(OC)c1OC)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3219682, "pref_name": "2-ACETYL-4-HYDROXY-3-METHOXYBENZOIC ACID", "inchikey": "GMYHGDFFXVALJH-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O5/c1-5(11)8-6(10(13)14)3-4-7(12)9(8)15-2/h3-4,12H,1-2H3,(H,13,14)", "smiles": "COc1c(O)ccc(C(=O)O)c1C(=O)C"}, {"compound_id": 3254580, "pref_name": "2-ANTHRACENESULFONIC ACID, 4,8-DIAMINO-9,10-DIHYDRO-1,5-DIHYDROXY-7-(4-HYDROXYPHENYL)-9,10-DIOXO-", "inchikey": "YFKFBKUGGPWWFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14N2O8S/c21-10-6-12(31(28,29)30)18(25)16-13(10)19(26)14-11(24)5-9(17(22)15(14)20(16)27)7-1-3-8(23)4-2-7/h1-6,23-25H,21-22H2,(H,28,29,30)", "smiles": "Nc1cc(c(O)c2c1C(=O)c1c(c(N)c(cc1O)c1ccc(O)cc1)C2=O)S(=O)(=O)O"}, {"compound_id": 3238560, "pref_name": "1,2,6-HEXANETRIOL", "inchikey": "ZWVMLYRJXORSEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2", "smiles": "OCCCCC(O)CO"}, {"compound_id": 3431281, "pref_name": "2-(4-HYDROXYBENZYLIDENE)-N-O-TOLYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "KKEYYQRJKXNWEE-MHWRWJLKSA-N", "inchi": "InChI=1S/C15H15N3OS/c1-11-4-2-3-5-14(11)17-15(20)18-16-10-12-6-8-13(19)9-7-12/h2-10,19H,1H3,(H2,17,18,20)/b16-10+", "smiles": "Cc1ccccc1NC(=S)N\\N=C\\c2ccc(O)cc2"}, {"compound_id": 3430037, "pref_name": "1-(2-(2-(6-AMINO-5-NITROPYRIDIN-2-YLAMINO)ETHYLAMINO)-4-(2,4-DICHLOROPHENYL)PYRIMIDIN-5-YL)PIPERAZIN-2-ONE ", "inchikey": "WVICCKVXWUMEBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23Cl2N9O3/c1-31-8-9-32(19(34)12-31)17-11-28-22(30-20(17)14-3-2-13(23)10-15(14)24)27-7-6-26-18-5-4-16(33(35)36)21(25)29-18/h2-5,10-11H,6-9,12H2,1H3,(H3,25,26,29)(H,27,28,30)", "smiles": "CN1CCN(C(=O)C1)c2cnc(NCCNc3ccc(c(N)n3)[N+](=O)[O-])nc2c4ccc(Cl)cc4Cl"}, {"compound_id": 3257764, "pref_name": "3,5-DICHLOROSALICYL-3,4-DICHLOROANILIDE", "inchikey": "SJQBHPJLLIJASD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)", "smiles": "Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1"}, {"compound_id": 3237121, "pref_name": "2-[(2-HYDROXYETHYL)AMINO]ETHYL OLEATE", "inchikey": "UHEVUYWIUKQMTJ-KTKRTIGZSA-N", "inchi": "InChI=1/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)26-21-19-23-18-20-24/h9-10,23-24H,2-8,11-21H2,1H3", "smiles": "O=C(OCCNCCO)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3435793, "pref_name": "ETHYL 3-(4-CHLOROPHENYL)-4-(PHENYLDIAZENYL)-1H-PYRAZOLE-5-CARBOXYLATE", "inchikey": "SORVKLLZSDVRBS-LSDHQDQOSA-N", "inchi": "InChI=1S/C18H15ClN4O2/c1-2-25-18(24)17-16(22-20-14-6-4-3-5-7-14)15(21-23-17)12-8-10-13(19)11-9-12/h3-11H,2H2,1H3,(H,21,23)/b22-20+", "smiles": "CCOC(=O)c1[nH]nc(c2ccc(Cl)cc2)c1N=Nc3ccccc3"}, {"compound_id": 3258771, "pref_name": "SODIUM 5-[(3-NITROPHENYL)AZO]-8-(PHENYLAMINO)NAPHTHALENESULPHONATE", "inchikey": "OYXIMNPMVHQQKE-UHFFFAOYSA-M", "inchi": "InChI=1/C22H16N4O5S.Na/c27-26(28)17-9-4-8-16(14-17)24-25-19-12-13-20(23-15-6-2-1-3-7-15)22-18(19)10-5-11-21(22)32(29,30)31;/h1-14,23H,(H,29,30,31);/q;+1/p-1", "smiles": "[Na+].O=[N+]([O-])C=1C=CC=C(N=NC=2C=CC(NC=3C=CC=CC3)=C4C2C=CC=C4S(=O)(=O)[O-])C1"}, {"compound_id": 3222599, "pref_name": "BENZOIC ACID, 3,6-DICHLORO-2-HYDROXY-", "inchikey": "FKIKPQHMWFZFEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)", "smiles": "OC(=O)c1c(O)c(Cl)ccc1Cl"}, {"compound_id": 3257283, "pref_name": "METHYL 3-BROMOBUTYRATE", "inchikey": "WJYBMWHJTZBYSO-UHFFFAOYSA-N", "inchi": "InChI=1/C5H9BrO2/c1-4(6)3-5(7)8-2/h4H,3H2,1-2H3", "smiles": "O=C(OC)CC(Br)C"}, {"compound_id": 3445543, "pref_name": "4-O-PODOPHYLLOTOXINYL-6'-CHLORONICOTINATE", "inchikey": "FBPLYHWYETVHAZ-VUHWMDJISA-N", "inchi": "InChI=1S/C28H24ClNO9/c1-33-20-6-14(7-21(34-2)26(20)35-3)23-15-8-18-19(38-12-37-18)9-16(15)25(17-11-36-28(32)24(17)23)39-27(31)13-4-5-22(29)30-10-13/h4-10,17,23-25H,11-12H2,1-3H3/t17-,23+,24-,25-/m0/s1", "smiles": "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)c4ccc(Cl)nc4)c5cc6OCOc6cc25"}, {"compound_id": 3440355, "pref_name": "(E)-N-(4-((2-CHLOROETHOXYIMINO)METHYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE", "inchikey": "YWOWUIRWHPBSDA-UFFVCSGVSA-N", "inchi": "InChI=1S/C17H14ClF2N3O3/c18-8-9-26-21-10-11-4-6-12(7-5-11)22-17(25)23-16(24)15-13(19)2-1-3-14(15)20/h1-7,10H,8-9H2,(H2,22,23,24,25)/b21-10+", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(\\C=N\\OCCCl)cc2"}, {"compound_id": 3439256, "pref_name": "(Z)-3-(4-METHYLISOXAZOL-3-YLIMINO)INDOLIN-2-ONE", "inchikey": "RRZNJVROJNCMJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9N3O2/c1-7-6-17-15-11(7)14-10-8-4-2-3-5-9(8)13-12(10)16/h2-6H,1H3,(H,13,14,15,16)", "smiles": "Cc1conc1\\N=C\\2/C(=O)Nc3ccccc23"}, {"compound_id": 3228622, "pref_name": "THIOPHENE, 2,5-DICHLORO-", "inchikey": "FGYBDASKYMSNCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H2Cl2S/c5-3-1-2-4(6)7-3/h1-2H", "smiles": "Clc1ccc(Cl)s1"}, {"compound_id": 2319718, "pref_name": "CANFOSFAMIDE", "inchikey": "OJLHWPALWODJPQ-QNWVGRARSA-N", "inchi": "InChI=1S/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/t20-,21-,23+/m0/s1", "smiles": "N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O"}, {"compound_id": 3440237, "pref_name": "(E)-METHYL 2-(2-((4-(1-ACETYL-5-(4-FLUOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE", "inchikey": "BQMRZIAFECOFFA-NLRVBDNBSA-N", "inchi": "InChI=1S/C29H27FN2O5/c1-19(33)32-28(21-8-12-23(30)13-9-21)16-27(31-32)20-10-14-24(15-11-20)37-17-22-6-4-5-7-25(22)26(18-35-2)29(34)36-3/h4-15,18,28H,16-17H2,1-3H3/b26-18+", "smiles": "CO\\C=C(\\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4ccc(F)cc4)C(=O)C"}, {"compound_id": 3197169, "pref_name": "(17\u00df)-17-[[(CYCLOHEXYLMETHOXY)CARBONYL]OXY]ANDROST-4-EN-3-ONE", "inchikey": "INQMBXZKQQQESC-ZLQWOROUSA-N", "inchi": "InChI=1/C27H40O4/c1-26-14-12-20(28)16-19(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)31-25(29)30-17-18-6-4-3-5-7-18/h16,18,21-24H,3-15,17H2,1-2H3", "smiles": "O=C(OCC1CCCCC1)OC2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23C"}, {"compound_id": 3455734, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[4-(3,3-DICHLORO-2-PROPENYLOXY)-2-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "YGWZBLGRUABFLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22Cl2F3IN2O4/c1-22(2,12-34-3)31-21(33)19-14(5-4-6-16(19)29)20(32)30-17-8-7-13(35-10-9-18(24)25)11-15(17)23(26,27)28/h4-9,11H,10,12H2,1-3H3,(H,30,32)(H,31,33)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2C(F)(F)F"}, {"compound_id": 3459568, "pref_name": "2-(2,4,6-TRIMETHOXYPHENYL)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "NNQHHNOTLPZPFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17NO5/c1-25-13-10-16(26-2)19(17(11-13)27-3)22-20(23)14-8-4-6-12-7-5-9-15(18(12)14)21(22)24/h4-11H,1-3H3", "smiles": "COc1cc(OC)c(N2C(=O)c3cccc4cccc(C2=O)c34)c(OC)c1"}, {"compound_id": 3442398, "pref_name": "7-ALLYL-3-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(7H)-ONE", "inchikey": "FICZFFRKIJGBBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11ClFN5O2/c1-3-5-22-15-10(9-19-22)16(24)23(21-20-15)13-8-14(25-6-4-2)11(17)7-12(13)18/h2-3,7-9H,1,5-6H2", "smiles": "Fc1cc(Cl)c(OCC#C)cc1N2N=Nc3c(cnn3CC=C)C2=O"}, {"compound_id": 3199660, "pref_name": "TRIBROMODIBENZOFURAN", "inchikey": "GBBHZWUDKSMEOG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5Br3O/c13-6-1-4-10-8(5-6)7-2-3-9(14)11(15)12(7)16-10/h1-5H", "smiles": "BrC1=CC=C2OC3=C(Br)C(Br)=CC=C3C2=C1"}, {"compound_id": 2125136, "pref_name": "REGADENOSON", "inchikey": "LZPZPHGJDAGEJZ-AKAIJSEGSA-N", "inchi": "InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1", "smiles": "CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1"}, {"compound_id": 3439121, "pref_name": "N-(1-(3-ETHOXYPHENYL)BUT-3-ENYL)-4-FLUOROANILINE", "inchikey": "SNTSBFBJZMMMQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H20FNO/c1-3-6-18(20-16-11-9-15(19)10-12-16)14-7-5-8-17(13-14)21-4-2/h3,5,7-13,18,20H,1,4,6H2,2H3", "smiles": "CCOc1cccc(c1)C(CC=C)Nc2ccc(F)cc2"}, {"compound_id": 3213149, "pref_name": "BENZOTHIAZOLE, 2-(ETHYLTHIO)-", "inchikey": "HKIQFQKRAQSUJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3", "smiles": "CCSc1nc2ccccc2s1"}, {"compound_id": 3208556, "pref_name": "FMOC-ALPHA-METHYLALANINE", "inchikey": "HOZZVEPRYYCBTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19NO4/c1-19(2,17(21)22)20-18(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16H,11H2,1-2H3,(H,20,23)(H,21,22)", "smiles": "CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O"}, {"compound_id": 3242812, "pref_name": "PHOSPHONOTHIOIC ACID, METHYL-, O-(4-NITROPHENYL) O-PHENYL ESTER", "inchikey": "VCLYJTVFGQHHHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12NO4PS/c1-19(20,17-12-5-3-2-4-6-12)18-13-9-7-11(8-10-13)14(15)16/h2-10H,1H3", "smiles": "C[P](=S)(Oc1ccccc1)Oc2ccc(cc2)[N+]([O-])=O"}, {"compound_id": 3214834, "pref_name": "2-BUTANOL, 4-MERCAPTO-3-METHYL", "inchikey": "BCYQZLULZVJEII-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12OS/c1-4(3-7)5(2)6/h4-7H,3H2,1-2H3", "smiles": "CC(CS)C(C)O"}, {"compound_id": 3209455, "pref_name": "1,3,5-TRIS(3,5-DI-TERT-BUTYL-4- HYDROXYHYDROCINNAMOYL)HEXAHYDRO-S- TRIAZINE", "inchikey": "VMDYMJSKWCVEEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H81N3O6/c1-49(2,3)37-25-34(26-38(46(37)61)50(4,5)6)19-22-43(58)55-31-56(44(59)23-20-35-27-39(51(7,8)9)47(62)40(28-35)52(10,11)12)33-57(32-55)45(60)24-21-36-29-41(53(13,14)15)48(63)42(30-36)54(16,17)18/h25-30,61-63H,19-24,31-33H2,1-18H3", "smiles": "CC(C)(C)C1=CC(CCC(=O)N2CN(CN(C2)C(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)C(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C"}, {"compound_id": 3225600, "pref_name": "5'-GUANYLIC ACID", "inchikey": "RQFCJASXJCIDSX-UUOKFMHZSA-N", "inchi": "InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1", "smiles": "C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=NC2=O)N"}, {"compound_id": 3227011, "pref_name": "DIBENZOFURAN-2-OL", "inchikey": "HGIDRHWWNZRUEP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H8O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H", "smiles": "OC=1C=CC=2OC=3C=CC=CC3C2C1"}, {"compound_id": 3458433, "pref_name": "1-(1,3-DIPHENYLALLYLIDENE)-(4-PHENYLTHIAZOL-2-YL)HYDRAZONE", "inchikey": "ULABSVFYLBLJPX-WNNLDBTCSA-N", "inchi": "InChI=1S/C24H19N3S/c1-4-10-19(11-5-1)16-17-22(20-12-6-2-7-13-20)26-27-24-25-23(18-28-24)21-14-8-3-9-15-21/h1-18H,(H,25,27)/b17-16+,26-22+", "smiles": "N(\\N=C(/C=C/c1ccccc1)\\c2ccccc2)c3nc(cs3)c4ccccc4"}, {"compound_id": 3434047, "pref_name": "METHYL 7-(CYCLOHEXANECARBONYL)PHENAZINE-1-CARBOXYLATE", "inchikey": "PYUNPXVKNRFLRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N2O3/c1-26-21(25)15-8-5-9-17-19(15)23-16-11-10-14(12-18(16)22-17)20(24)13-6-3-2-4-7-13/h5,8-13H,2-4,6-7H2,1H3", "smiles": "COC(=O)c1cccc2nc3cc(ccc3nc12)C(=O)C4CCCCC4"}, {"compound_id": 3207655, "pref_name": "MAGNESIUM 2,4,6-TRINITRORESORCINOLATE", "inchikey": "NVYSURDBVCQFBV-UHFFFAOYSA-L", "inchi": "InChI=1/C6H3N3O8.Mg/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;/h1,10-11H;/q;+2/p-2", "smiles": "[Mg+2].[O-]c1c(cc(c([O-])c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 2324253, "pref_name": "BFH-772", "inchikey": "JNLSTLQFDDAULK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31)", "smiles": "O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12"}, {"compound_id": 3200090, "pref_name": "THYMINE", "inchikey": "RWQNBRDOKXIBIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)", "smiles": "Cc1c[nH]c(=O)[nH]c1=O"}, {"compound_id": 3455095, "pref_name": "1-(3-METHOXY-4-((1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)PHENYL)ETHANONE", "inchikey": "FWRCYUVTUKITIR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H18N2O3/c1-12(21)13-8-9-16(17(10-13)22-3)23-11-18-19-14-6-4-5-7-15(14)20(18)2/h4-10H,11H2,1-3H3", "smiles": "COc1cc(ccc1OCc2nc3ccccc3n2C)C(=O)C"}, {"compound_id": 3454535, "pref_name": "(22S,23S)-3ALPHA-AZIDO-22,23-DIHYDROXY-5ALPHA-STIGMASTAN-6-ONE", "inchikey": "BASJSWZPSYWNEO-VPWRPVHMSA-N", "inchi": "InChI=1S/C29H49N3O3/c1-7-19(16(2)3)27(35)26(34)17(4)21-8-9-22-20-15-25(33)24-14-18(31-32-30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,34-35H,7-15H2,1-6H3/t17-,18+,19-,20-,21+,22-,23-,24+,26-,27-,28+,29+/m0/s1", "smiles": "CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)N=[N+]=[N-]"}, {"compound_id": 3454615, "pref_name": "N-(2-ETHYL-3-PHENYL-1,2,4-THIADIAZOL-5(2H)-YLIDENE)ETHANAMINE HYDROBROMIDE", "inchikey": "CHJNSOZHFLDTIC-UEIGIMKUSA-N", "inchi": "InChI=1S/C12H15N3S.BrH/c1-3-13-12-14-11(15(4-2)16-12)10-8-6-5-7-9-10;/h5-9H,3-4H2,1-2H3;1H/b13-12+;", "smiles": "Br.CC\\N=C/1\\SN(CC)C(=N1)c2ccccc2"}, {"compound_id": 3218410, "pref_name": "2,4-DICHLORO-2-BUTENAL", "inchikey": "FSPXZKAEHGXEHN-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4Cl2O/c5-2-1-4(6)3-7/h1,3H,2H2", "smiles": "O=CC(Cl)=CCCl"}, {"compound_id": 3220939, "pref_name": "6-CHLOROURACIL", "inchikey": "PKUFNWPSFCOSLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3ClN2O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H2,6,7,8,9)", "smiles": "Clc1cc(=O)[nH]c(=O)[nH]1"}, {"compound_id": 3197586, "pref_name": "FUSAPERAZINE E", "inchikey": "QXYMNBLAEDQYLV-VBKFSLOCSA-N", "inchi": "InChI=1S/C19H24N2O3S/c1-13(2)10-11-24-15-8-6-14(7-9-15)12-16-17(22)21(4)19(25-5)18(23)20(16)3/h6-10,12,19H,11H2,1-5H3/b16-12-", "smiles": "CC(=CCOC1=CC=C(C=C1)/C=C2/C(=O)N(C(C(=O)N2C)SC)C)C"}, {"compound_id": 3238645, "pref_name": "3-METHYLADENINE", "inchikey": "FSASIHFSFGAIJM-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3", "smiles": "Cn1cnc(N)c2ncnc12"}, {"compound_id": 3245558, "pref_name": "3,6,9,12,15,18,21,24,27,30,33-UNDECAOXATRITETRACONTAN-1-OL", "inchikey": "DCVJRIWYLXEYES-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3195566, "pref_name": "BROMODICHLOROMETHANE", "inchikey": "FMWLUWPQPKEARP-UHFFFAOYSA-N", "inchi": "InChI=1S/CHBrCl2/c2-1(3)4/h1H", "smiles": "ClC(Cl)Br"}, {"compound_id": 3249109, "pref_name": "PROPYL METHANESULFONATE", "inchikey": "DKORSYDQYFVQNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10O3S/c1-3-4-7-8(2,5)6/h3-4H2,1-2H3", "smiles": "CCCOS(=O)(=O)C"}, {"compound_id": 3445792, "pref_name": "(4-METHYL-2-THIOXO-3-O-TOLYL-2,3-DIHYDRO-1H-IMIDAZOL-1-YL)(P-TOLYL)METHANONE", "inchikey": "HQWPPELAJTWOMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2OS/c1-13-8-10-16(11-9-13)18(22)20-12-15(3)21(19(20)23)17-7-5-4-6-14(17)2/h4-12H,1-3H3", "smiles": "CC1=CN(C(=O)c2ccc(C)cc2)C(=S)N1c3ccccc3C"}, {"compound_id": 3460114, "pref_name": "3-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)-N-(2,4,6-TRIBROMOPHENYL)PROPANAMIDE", "inchikey": "JEUKLGYLPBCDRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11Br3N4O3/c1-7-17-11(20(22)23)6-19(7)3-2-12(21)18-13-9(15)4-8(14)5-10(13)16/h4-6H,2-3H2,1H3,(H,18,21)", "smiles": "Cc1nc(cn1CCC(=O)Nc2c(Br)cc(Br)cc2Br)[N+](=O)[O-]"}, {"compound_id": 3225938, "pref_name": "P-(DIETHOXYMETHYL)TOLUENE", "inchikey": "KCKGLVOPXDIEIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O2/c1-4-13-12(14-5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3", "smiles": "CCOC(OCC)c1ccc(C)cc1"}, {"compound_id": 3222866, "pref_name": "2,2'-[[6-(DIMETHYLAMINO)-1,3,5-TRIAZIN-2,4-DIYL]BIS(IMINO-4,1-PHENYLENEIMINO-4,1-PHENYLENEAZO)]BIS(1,3-DIMETHYL-1H-IMIDAZOLIUM) DICHLORIDE", "inchikey": "ZDUACFUTTPZPDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C39H40N16.2ClH/c1-51(2)37-45-35(42-31-11-7-27(8-12-31)40-29-15-19-33(20-16-29)47-49-38-52(3)23-24-53(38)4)44-36(46-37)43-32-13-9-28(10-14-32)41-30-17-21-34(22-18-30)48-50-39-54(5)25-26-55(39)6;;/h7-26H,1-6H3,(H2,42,43,44,45,46,47,48);2*1H", "smiles": "[Cl-].[Cl-].CN(C)C1=NC(NC2=CC=C(NC3=CC=C(C=C3)N=NC3=[N+](C)C=CN3C)C=C2)=NC(NC2=CC=C(NC3=CC=C(C=C3)N=NC3=[N+](C)C=CN3C)C=C2)=N1"}, {"compound_id": 3444643, "pref_name": "2-(4-BENZYLPIPERIDIN-1-YL)-CYCLO-OCTANOL", "inchikey": "UFZNLCJSEVPVGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H29NO/c21-19-10-6-2-5-9-18(19)20-13-11-17(12-14-20)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-19,21H,2,5-6,9-15H2", "smiles": "OC1CCCCCC1N2CCC(Cc3ccccc3)CC2"}, {"compound_id": 3431727, "pref_name": "3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINOLINO[4,3,2-KL]ACRIDIN-13-IUM", "inchikey": "FJUYVGXXNUNWDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H17F2N2/c1-12-8-16-15-10-13(23)4-6-18(15)26(3)22-17-11-14(24)5-7-19(17)25(2)20(9-12)21(16)22/h4-11H,1-3H3/q+1", "smiles": "CN1c2ccc(F)cc2c3c4c1cc(C)cc4c5cc(F)ccc5[n+]3C"}, {"compound_id": 3441207, "pref_name": "N'-BENZOYL-N-TERT-BUTYL-N'-METHOXYSULFANYL-BENZOHYDRAZIDE", "inchikey": "VDRMUVLASOFPCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H22N2O3S/c1-19(2,3)20(17(22)15-11-7-5-8-12-15)21(25-24-4)18(23)16-13-9-6-10-14-16/h5-14H,1-4H3", "smiles": "COSN(N(C(=O)c1ccccc1)C(C)(C)C)C(=O)c2ccccc2"}, {"compound_id": 3231425, "pref_name": "47-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-PENTADECAOXAHEPTATETRACONTYL DODECANOATE", "inchikey": "CIUOLCSUXLBMMS-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3260718, "pref_name": "(E)-PENT-2-EN-1-OIC ACID", "inchikey": "YIYBQIKDCADOSF-ONEGZZNKSA-N", "inchi": "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)", "smiles": "CCC=CC(=O)O"}, {"compound_id": 3450216, "pref_name": "(R)-1-(2,6-DICHLOROPHENYL)-3-(1-PHENYLETHYL)UREA", "inchikey": "CUDAXBABTOLCBT-SNVBAGLBSA-N", "inchi": "InChI=1S/C15H14Cl2N2O/c1-10(11-6-3-2-4-7-11)18-15(20)19-14-12(16)8-5-9-13(14)17/h2-10H,1H3,(H2,18,19,20)/t10-/m1/s1", "smiles": "C[C@@H](NC(=O)Nc1c(Cl)cccc1Cl)c2ccccc2"}, {"compound_id": 3438801, "pref_name": "(S)-1-((R)-2-((S)-1-HYDROXY-2-(HYDROXYAMINO)-2-OXOETHYL)HEXANOYL)-N-PENTYLPYRROLIDINE-2-CARBOXAMIDE", "inchikey": "ZXORBJUYAYIJJI-ILXRZTDVSA-N", "inchi": "InChI=1S/C18H33N3O5/c1-3-5-7-11-19-16(23)14-10-8-12-21(14)18(25)13(9-6-4-2)15(22)17(24)20-26/h13-15,22,26H,3-12H2,1-2H3,(H,19,23)(H,20,24)/t13-,14+,15+/m1/s1", "smiles": "CCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)[C@H](O)C(=O)NO"}, {"compound_id": 3204236, "pref_name": "TRICYCLO(5.2.1.0)DECANE", "inchikey": "DDCQWXFUMQDQQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-2-4-9-6-7-10(9,8-9)5-3-1/h1-8H2", "smiles": "C1C23CCC12CCCCC3"}, {"compound_id": 3447926, "pref_name": "4-CHLORO-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "YWHPBGSWQMRODW-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26ClN3O3/c1-5-25-10-8-15-6-7-16(13(2)12-15)26-11-9-21-19(24)18-17(20)14(3)22-23(18)4/h6-7,12H,5,8-11H2,1-4H3,(H,21,24)", "smiles": "CCOCCc1ccc(OCCNC(=O)c2c(Cl)c(C)nn2C)c(C)c1"}, {"compound_id": 3123101, "pref_name": "EXARAFENIB HYDROCHLORIDE", "inchikey": "DTAKPQLNXDAFGP-VOMIJIAVSA-N", "inchi": "InChI=1S/C26H34F3N5O3.ClH/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33;/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36);1H/t18-,19+;/m1./s1", "smiles": "Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N[C@H](C)CO)nc(N2CCOCC2)c1.Cl"}, {"compound_id": 3213835, "pref_name": "BORON", "inchikey": "UORVGPXVDQYIDP-UHFFFAOYSA-N", "inchi": "InChI=1/BH3/h1H3", "smiles": "B"}, {"compound_id": 3250441, "pref_name": "2-PIPERIDINEETHANOL", "inchikey": "PTHDBHDZSMGHKF-ZETCQYMHSA-O", "inchi": "InChI=1S/C7H15NO/c9-6-4-7-3-1-2-5-8-7/h7-9H,1-6H2/p+1/t7-/m0/s1", "smiles": "OCC[C@@H]1CCCC[NH2+]1"}, {"compound_id": 3216802, "pref_name": "N-(3-CHLORO-O-TOLYL)BENZAMIDE", "inchikey": "YYBZYCYXYZUIHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClNO/c1-10-12(15)8-5-9-13(10)16-14(17)11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17)", "smiles": "Cc1c(NC(=O)c2ccccc2)cccc1Cl"}, {"compound_id": 3433183, "pref_name": "O,O-DIMETHYL ALPHA-(2,4-DICHLOROPHENOXYACETOXY)PROPYLPHOSPHONATE", "inchikey": "REFVXEBOWZUQMN-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17Cl2O6P/c1-4-13(22(17,18-2)19-3)21-12(16)8-20-11-6-5-9(14)7-10(11)15/h5-7,13H,4,8H2,1-3H3", "smiles": "CCC(OC(=O)COc1ccc(Cl)cc1Cl)P(=O)(OC)OC"}, {"compound_id": 2123180, "pref_name": "BETAMETHASONE", "inchikey": "UREBDLICKHMUKA-DVTGEIKXSA-N", "inchi": "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1", "smiles": "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO"}, {"compound_id": 3427377, "pref_name": "4-(3,5-DICHLORO-PYRIDIN-4-YLCARBAMOYL)-7-METHOXY-BENZOFURAN-2-CARBOXYLIC ACID ", "inchikey": "JJFBEGVKIVBBHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H10Cl2N2O5/c1-24-11-3-2-7(8-4-12(16(22)23)25-14(8)11)15(21)20-13-9(17)5-19-6-10(13)18/h2-6H,1H3,(H,22,23)(H,19,20,21)", "smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3cc(oc13)C(=O)O"}, {"compound_id": 3198867, "pref_name": "TRICHLORO(3-CHLOROPROPYL)SILANE", "inchikey": "OOXSLJBUMMHDKW-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6Cl4Si/c4-2-1-3-8(5,6)7/h1-3H2", "smiles": "ClCCC[Si](Cl)(Cl)Cl"}, {"compound_id": 3456323, "pref_name": "(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-PHENOXY-5-(TRIMETHYLSILYL)PHENYL)ACETAMIDE", "inchikey": "FFABXPCZBFMKHC-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H24N2O3Si/c1-20-19(22)18(21-23-2)16-13-15(25(3,4)5)11-12-17(16)24-14-9-7-6-8-10-14/h6-13H,1-5H3,(H,20,22)/b21-18+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1cc(ccc1Oc2ccccc2)[Si](C)(C)C"}, {"compound_id": 3204002, "pref_name": "2-ETHYLHEX-2-ENAL", "inchikey": "PYLMCYQHBRSDND-UHFFFAOYSA-N", "smiles": "CCCC=C(CC)C=O"}, {"compound_id": 3199931, "pref_name": "AMADINONE", "inchikey": "ANJGIFXUFSBZPX-SZPXBEQZSA-N", "inchi": "InChI=1S/C20H25ClO3/c1-11(22)20(24)8-6-17-15-10-18(21)16-9-12(23)3-4-13(16)14(15)5-7-19(17,20)2/h9-10,13-15,17,24H,3-8H2,1-2H3/t13?,14?,15?,17?,19?,20-/m0/s1", "smiles": "CC(=O)[C@@]1(O)CCC2C3C=C(Cl)C4=CC(=O)CCC4C3CCC12C"}, {"compound_id": 3251540, "pref_name": "FU 29-245", "inchikey": "CNIMNQJXZKALLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H37ClN2O2/c1-23(2,22(28)26(3)20-10-5-4-6-11-20)24(29)14-17-27(18-15-24)16-13-19-9-7-8-12-21(19)25/h7-9,12,20,29H,4-6,10-11,13-18H2,1-3H3", "smiles": "CN(C1CCCCC1)C(=O)C(C)(C)C2(O)CCN(CCc3ccccc3Cl)CC2"}, {"compound_id": 3246775, "pref_name": "2-[(2S)-6-(2-METHYLBUT-3-EN-2-YL)-7-OXO-2,3-DIHYDRO-7H-FURO[3,2-G][1]BENZOPYRAN-2-YL]PROPAN-2-YL ACETATE ((+)-RUTAMARIN)", "inchikey": "AWMHMGFGCLBSAY-SFHVURJKSA-N", "inchi": "InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1", "smiles": "CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C"}, {"compound_id": 3229462, "pref_name": "6,7-DIMETHYL-1H-PTERIDIN-4-ONE", "inchikey": "YZZHLQUXFAOLAA-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8N4O/c1-4-5(2)12-7-6(11-4)8(13)10-3-9-7/h3H,1-2H3,(H,9,10,12,13)", "smiles": "Cc1c(C)nc2c(=O)nc[nH]c2n1"}, {"compound_id": 3229559, "pref_name": "PHTHALAPROMINE", "inchikey": "LJBBMCNHIUJBDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3", "smiles": "[H+].[Cl-].CNCCCC1(OC(C)(C)c2ccccc12)c3ccccc3"}, {"compound_id": 3214130, "pref_name": "2-BUTANONE, 1-(METHYLTHIO)-", "inchikey": "GOAGGJDTOMPTSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10OS/c1-3-5(6)4-7-2/h3-4H2,1-2H3", "smiles": "CCC(=O)CSC"}, {"compound_id": 3233221, "pref_name": "SUMACETAMOL", "inchikey": "GDRGOYFISYGSHQ-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H20N2O4S/c1-10(18)16-12-4-6-13(7-5-12)21-15(20)14(8-9-22-3)17-11(2)19/h4-7,14H,8-9H2,1-3H3,(H,16,18)(H,17,19)/t14-/m0/s1", "smiles": "CSCC[C@H](NC(=O)C)C(=O)Oc1ccc(NC(=O)C)cc1"}, {"compound_id": 3457781, "pref_name": "4-(1H-INDOL-3-YLAZO)-N-O-TOLYL-BENZAMIDE", "inchikey": "XPOCHLFPXQBFAK-QPLCGJKRSA-N", "inchi": "InChI=1S/C22H18N4O/c1-15-6-2-4-8-19(15)24-22(27)16-10-12-17(13-11-16)25-26-21-14-23-20-9-5-3-7-18(20)21/h2-14,23H,1H3,(H,24,27)/b26-25-", "smiles": "Cc1ccccc1NC(=O)c2ccc(cc2)N=Nc3c[nH]c4ccccc34"}, {"compound_id": 3226966, "pref_name": "1-NITRO-4-PROPYLBENZENE", "inchikey": "SXQBFCVVZIYXHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3", "smiles": "CCCc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 2323631, "pref_name": "BIRINAPANT", "inchikey": "PKWRMUKBEYJEIX-DXXQBUJASA-N", "inchi": "InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1", "smiles": "CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12"}, {"compound_id": 3205669, "pref_name": "KETONE, 5-CHLORO-2-THIENYL METHYL", "inchikey": "HTZGPEHWQCRXGZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3", "smiles": "CC(=O)c1ccc(Cl)s1"}, {"compound_id": 3207326, "pref_name": "AMINOFLAVONE, N4'-HYDROXY", "inchikey": "BUGQDNPBVYMEFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H11F3N2O3/c1-6-13(18)15(20)12-10(22)5-11(24-16(12)14(6)19)7-2-3-9(21-23)8(17)4-7/h2-5,21,23H,20H2,1H3", "smiles": "Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)NO)oc2c1F)N)F"}, {"compound_id": 3447822, "pref_name": "2-(3-FLUOROPHENYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-3-(TRIMETHYLSILYL)PROPAN-2-OL", "inchikey": "KWDCVLWVIRTHPT-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-5-4-6-13(15)7-12/h4-7,10-11,19H,8-9H2,1-3H3", "smiles": "C[Si](C)(C)CC(O)(Cn1cncn1)c2cccc(F)c2"}, {"compound_id": 3460688, "pref_name": "N-METHYL-4-{4-[2-(4-(QUINOXALIN-2-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}THIAZOL-2-AMINE", "inchikey": "RTGSOJYTSIOKRD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H26N6S/c1-25-24-28-22(17-31-24)19-8-6-18(7-9-19)10-11-29-12-14-30(15-13-29)23-16-26-20-4-2-3-5-21(20)27-23/h2-9,16-17H,10-15H2,1H3,(H,25,28)", "smiles": "CNc1nc(cs1)c2ccc(CCN3CCN(CC3)c4cnc5ccccc5n4)cc2"}, {"compound_id": 3427405, "pref_name": "COUMARIC ACID", "inchikey": "NGSWKAQJJWESNS-ZZXKWVIFSA-N", "inchi": "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+", "smiles": "OC(=O)\\C=C\\c1ccc(O)cc1"}, {"compound_id": 3238812, "pref_name": "2-{4-[(E)-2-CHLORO-1,2-DIPHENYLETHENYL]PHENOXY}-N,N-DIETHYLETHAN-1-AMINE--HYDROGEN CHLORIDE (1/1)", "inchikey": "KKBZGZWPJGOGJF-BTKVJIOYSA-N", "inchi": "InChI=1S/C26H28ClNO.ClH/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;/h5-18H,3-4,19-20H2,1-2H3;1H/b26-25+;", "smiles": "Cl.CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3221497, "pref_name": "2-PHENYLVINYL ACETATE", "inchikey": "FMFHUEMLVAIBFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-8H,1H3", "smiles": "CC(=O)OC=C/c1ccccc1"}, {"compound_id": 3457875, "pref_name": "1-(3-METHYLPHENYL)-3-(7-(4-METHYLPIPERAZIN-1-YL)-4-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)QUINAZOLIN-6-YL)THIOUREA", "inchikey": "DOAWKAMHVQVGKO-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27N9OS2/c1-18-5-3-7-20(13-18)32-27(39)33-23-14-21-22(15-24(23)37-11-9-36(2)10-12-37)30-17-31-26(21)40-28-35-34-25(38-28)19-6-4-8-29-16-19/h3-8,13-17H,9-12H2,1-2H3,(H2,32,33,39)", "smiles": "CN1CCN(CC1)c2cc3ncnc(Sc4oc(nn4)c5cccnc5)c3cc2NC(=S)Nc6cccc(C)c6"}, {"compound_id": 3219030, "pref_name": "BENZALDEHYDE, 4-ETHOXY-3-METHOXY-", "inchikey": "BERFDQAMXIBOHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3", "smiles": "CCOc1ccc(C=O)cc1OC"}, {"compound_id": 3219634, "pref_name": "XANTHOSINE", "inchikey": "UBORTCNDUKBEOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)", "smiles": "OCC1OC(C(O)C1O)n1cnc2c1[nH]c(=O)[nH]c2=O"}, {"compound_id": 3262396, "pref_name": "1-METHYLACRIDINE", "inchikey": "VXGOQVMIGNMUGC-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11N/c1-10-5-4-8-14-12(10)9-11-6-2-3-7-13(11)15-14/h2-9H,1H3", "smiles": "N=1C=2C=CC=CC2C=C3C1C=CC=C3C"}, {"compound_id": 3234469, "pref_name": "1-(4-METHOXYPHENYL)-1H-IMIDAZOLIUM CHLORIDE", "inchikey": "IMHCOBXOQQDWFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H10N2O.ClH/c1-13-10-4-2-9(3-5-10)12-7-6-11-8-12;/h2-8H,1H3;1H", "smiles": "[Cl-].O(C=1C=CC(=CC1)[N+]=2C=CNC2)C"}, {"compound_id": 3199155, "pref_name": "4,5-DIAMINOPYRIMIDINE", "inchikey": "PPAULTVPKLVLII-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)", "smiles": "Nc1c(N)ncnc1"}, {"compound_id": 3237861, "pref_name": "2-[2-[[(6-AMINO-1-OXOHEXYL)OXY]METHYL]-2-(HYDROXYMETHYL)BUTYL] HYDROGEN 5-METHYLBICYCLO[2.2.1]HEPTANE-2,3-DICARBOXYLATE", "inchikey": "OSUIYPNGJIVLBX-UHFFFAOYSA-N", "inchi": "InChI=1/C22H37NO7/c1-3-22(11-24,12-29-17(25)7-5-4-6-8-23)13-30-21(28)18-15-9-14(2)16(10-15)19(18)20(26)27/h14-16,18-19,24H,3-13,23H2,1-2H3,(H,26,27)", "smiles": "O=C(OCC(CO)(COC(=O)C1C2CC(C)C(C2)C1C(=O)O)CC)CCCCCN"}, {"compound_id": 3226152, "pref_name": "SEVOPRAMIDE", "inchikey": "CFSOVIJCTNNVIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H43N3O3/c1-5-19-32(20-6-2)29(34)27(30-28(33)25-13-10-9-11-14-25)23-24-15-17-26(18-16-24)35-22-12-21-31(7-3)8-4/h9-11,13-18,27H,5-8,12,19-23H2,1-4H3,(H,30,33)", "smiles": "CCCN(CCC)C(=O)C(Cc1ccc(OCCCN(CC)CC)cc1)NC(=O)c2ccccc2"}, {"compound_id": 3251307, "pref_name": "ACETOPHENONE, 2'-(PENTYLOXY)-", "inchikey": "DHDSALKEOLDSSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-3-4-7-10-15-13-9-6-5-8-12(13)11(2)14/h5-6,8-9H,3-4,7,10H2,1-2H3", "smiles": "CCCCCOc1ccccc1C(=O)C"}, {"compound_id": 3207733, "pref_name": "6-HYDROXY-1-NITROPYRENE", "inchikey": "MAVZUIFIVMZYMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO3/c18-14-8-4-10-1-5-11-13(17(19)20)7-3-9-2-6-12(14)16(10)15(9)11/h1-8,18H", "smiles": "c1cc2c(ccc3ccc4c(ccc1c4c23)O)N(=O)=O"}, {"compound_id": 3426777, "pref_name": "HEXANAL", "inchikey": "JARKCYVAAOWBJS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3", "smiles": "CCCCCC=O"}, {"compound_id": 3237855, "pref_name": "NEOTRIDECANOIC ACID", "inchikey": "OTOBIMFBDYITLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(2,3)12(14)15/h4-11H2,1-3H3,(H,14,15)", "smiles": "CCCCCCCCCC(C)(C)C(O)=O"}, {"compound_id": 3452439, "pref_name": "5-(MORPHOLIN-4-YLMETHYL)-6-[7-(DIETHYLAMINO)-2-OXO-2H-CHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-SULFONAMIDE", "inchikey": "DSNCXZYHZIYJCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H26N6O5S2/c1-3-27(4-2)15-6-5-14-11-16(20(29)33-18(14)12-15)19-17(13-26-7-9-32-10-8-26)28-21(24-19)34-22(25-28)35(23,30)31/h5-6,11-12H,3-4,7-10,13H2,1-2H3,(H2,23,30,31)", "smiles": "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4sc(nn4c3CN5CCOCC5)S(=O)(=O)N"}, {"compound_id": 3193788, "pref_name": "O-(2,4-DINITROPHENYL)HYDROXYLAMINE", "inchikey": "YLACRFYIUQZNIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5N3O5/c7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H,7H2", "smiles": "NOc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3459748, "pref_name": "2-(3-HYDROXYPHENYL)-2-METHYL-1,3,4-OXADIAZINAN-5-ONE", "inchikey": "TUITUIWAVUZKLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O3/c1-10(12-11-9(14)6-15-10)7-3-2-4-8(13)5-7/h2-5,12-13H,6H2,1H3,(H,11,14)", "smiles": "CC1(NNC(=O)CO1)c2cccc(O)c2"}, {"compound_id": 3195215, "pref_name": "METHYL 4-CHLOROANTHRANILATE", "inchikey": "YPSSCICDVDOEAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3", "smiles": "COC(=O)c1ccc(Cl)cc1N"}, {"compound_id": 3205091, "pref_name": "PROPETAMIDE", "inchikey": "VVUMWAHNKOLVSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O2/c1-4-10-15-14(17)11(3)16-12-6-8-13(9-7-12)18-5-2/h6-9,11,16H,4-5,10H2,1-3H3,(H,15,17)", "smiles": "CCCNC(=O)C(C)Nc1ccc(OCC)cc1"}, {"compound_id": 3460500, "pref_name": "2-(5'-7'-DIMETHOXY-4-OXOCHROMAN-2-YL)PHENYL PHENYLCARBAMATE", "inchikey": "PCPKFCJVHGQESY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19NO7/c1-28-20-11-15(31-27)12-21-22(20)17(25)13-19(29-21)16-9-5-6-10-18(16)30-23(26)24-14-7-3-2-4-8-14/h2-12,19,27H,13H2,1H3,(H,24,26)", "smiles": "COc1cc(OO)cc2OC(CC(=O)c12)c3ccccc3OC(=O)Nc4ccccc4"}, {"compound_id": 3205503, "pref_name": "1-DEOXY-1-(6-PHENYLAZO-3,4-XYLIDINO)-D-RIBITOL", "inchikey": "NARUXRZZSJCXFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H25N3O4/c1-12-8-15(20-10-17(24)19(26)18(25)11-23)16(9-13(12)2)22-21-14-6-4-3-5-7-14/h3-9,17-20,23-26H,10-11H2,1-2H3", "smiles": "OCC(O)C(O)C(O)CNC=1C=C(C(=CC1N=NC=2C=CC=CC2)C)C"}, {"compound_id": 3447916, "pref_name": "5-CHLORO-2-(PYRIDIN-2-YL)BENZO[D]THIAZOLE", "inchikey": "LFYOJOYYGRINLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H7ClN2S/c13-8-4-5-11-10(7-8)15-12(16-11)9-3-1-2-6-14-9/h1-7H", "smiles": "Clc1ccc2sc(nc2c1)c3ccccn3"}, {"compound_id": 3255821, "pref_name": "AMINES, TALLOW, 7+2 EO (R=CH3)", "inchikey": "DLQKFPUJFLUILB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H41NO9/c1-20(2-6-23-8-4-21)3-7-24-10-12-26-14-16-28-18-19-29-17-15-27-13-11-25-9-5-22/h21-22H,2-19H2,1H3", "smiles": "OCCOCCN(C)CCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3254124, "pref_name": "QUINOLINIC ACID", "inchikey": "GJAWHXHKYYXBSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)", "smiles": "OC(=O)c1cccnc1C(O)=O"}, {"compound_id": 3225167, "pref_name": "METHYL PYRIDINE-3-ACETATE", "inchikey": "PZXIEBDIPWIRGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9NO2/c1-11-8(10)5-7-3-2-4-9-6-7/h2-4,6H,5H2,1H3", "smiles": "COC(=O)Cc1cccnc1"}, {"compound_id": 3443098, "pref_name": "2-[N-(4-METHOXYBENZOTHIAZOLYL)AMINO]PYRIDIN-3-YL(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)METHANONE", "inchikey": "ZZJZIRLDCNCJOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N5O3S/c1-28-15-5-2-6-16-17(15)22-20(29-16)23-18-14(4-3-7-21-18)19(27)25-10-8-24(9-11-25)12-13-26/h2-7,26H,8-13H2,1H3,(H,21,22,23)", "smiles": "COc1cccc2sc(Nc3ncccc3C(=O)N4CCN(CCO)CC4)nc12"}, {"compound_id": 3255878, "pref_name": "(2S,3S,4S,5R)-6-[[(1R,2S,6R,15R)-5-(CYCLOPROPYLMETHYL)-16-[(2R)-2-HYDROXY-4-THIOPHEN-2-YLBUTAN-2-YL]-15-METHOXY-13-OXA-5-AZAHEXACYCLO[13.2.2.12,8.01,6.02,14.012,20]ICOSA-8(20),9,11-TRIEN-11-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "ZYHGUKWCAIYINU-PRLQKGFMSA-N", "inchi": "InChI=1S/C37H47NO10S/c1-34(44,10-9-21-4-3-15-49-21)23-17-35-11-12-37(23,45-2)33-36(35)13-14-38(18-19-5-6-19)24(35)16-20-7-8-22(29(48-33)25(20)36)46-32-28(41)26(39)27(40)30(47-32)31(42)43/h3-4,7-8,15,19,23-24,26-28,30,32-33,39-41,44H,5-6,9-14,16-18H2,1-2H3,(H,42,43)/t23?,24-,26+,27+,28-,30+,32?,33?,34-,35+,36+,37-/m1/s1", "smiles": "C[C@@](CCc1cccs1)(C1C[C@@]23CC[C@@]1(C1[C@]43CCN(CC3CC3)[C@@H]2Cc2ccc(c(c42)O1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC)O"}, {"compound_id": 3444857, "pref_name": "3-BENZYL-4-(4-(HEXYLOXY)PHENYL)-4H-1,2,4-TRIAZOLE", "inchikey": "PYNYGGZNXYRYFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25N3O/c1-2-3-4-8-15-25-20-13-11-19(12-14-20)24-17-22-23-21(24)16-18-9-6-5-7-10-18/h5-7,9-14,17H,2-4,8,15-16H2,1H3", "smiles": "CCCCCCOc1ccc(cc1)n2cnnc2Cc3ccccc3"}, {"compound_id": 3259145, "pref_name": "EICOSADIENOIC ACID", "inchikey": "LNAVIIOBBICBIS-NBRVCOCJSA-N", "smiles": "CCCCCCCCCCCCCCCC=CC=CC(=O)O"}, {"compound_id": 3229540, "pref_name": "5-CHLORO-1-METHYL-1H-IMIDAZOLE", "inchikey": "NYDGOZPYEABERA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClN2/c1-7-3-6-2-4(7)5/h2-3H,1H3", "smiles": "Cn1cncc1Cl"}, {"compound_id": 3440574, "pref_name": "ALPHA-TERPINENE", "inchikey": "YHQGMYUVUMAZJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3", "smiles": "CC(C)C1=CC=C(C)CC1"}, {"compound_id": 3262314, "pref_name": "N-[3-(TRIMETHOXYSILYL)PROPYLCYCLOHEXYLAMINE]", "inchikey": "KGNDVXPHQJMHLX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H27NO3Si/c1-14-17(15-2,16-3)11-7-10-13-12-8-5-4-6-9-12/h12-13H,4-11H2,1-3H3", "smiles": "O(C)[Si](OC)(OC)CCCNC1CCCCC1"}, {"compound_id": 3258571, "pref_name": "2,7-DIBROMO-9-FLUORENONE", "inchikey": "CWGRCRZFJOXQFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H6Br2O/c14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7/h1-6H", "smiles": "Brc1ccc2c3ccc(Br)cc3C(=O)c2c1"}, {"compound_id": 3212841, "pref_name": "SEMORPHONE", "inchikey": "PBGIBLLOMGURPS-GRGSLBFTSA-N", "inchi": "InChI=1S/C19H23NO5/c1-24-9-8-20-7-6-18-15-11-2-3-12(21)16(15)25-17(18)13(22)4-5-19(18,23)14(20)10-11/h2-3,14,17,21,23H,4-10H2,1H3/t14-,17+,18+,19-/m1/s1", "smiles": "COCCN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35"}, {"compound_id": 3248209, "pref_name": "9-ETHYL-7-[(3-HYDROXY-2-PHENYLPROPANOYL)OXY]-9-METHYL-3-OXA-9-AZATRICYCLO[3.3.1.0~2,4~]NONAN-9-IUM", "inchikey": "NVOYVOBDTVTBDX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1", "smiles": "CC[N+]1(C)C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1"}, {"compound_id": 3452006, "pref_name": "(S)-4-(3-(3-HYDROXYPHENYL)-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE", "inchikey": "WUQHZAXCSDSGKY-NRFANRHFSA-N", "inchi": "InChI=1S/C21H19N3O3S/c22-28(26,27)19-11-9-17(10-12-19)24-21(15-5-2-1-3-6-15)14-20(23-24)16-7-4-8-18(25)13-16/h1-13,21,25H,14H2,(H2,22,26,27)/t21-/m0/s1", "smiles": "NS(=O)(=O)c1ccc(cc1)N2N=C(C[C@H]2c3ccccc3)c4cccc(O)c4"}, {"compound_id": 3224390, "pref_name": "1-BUTANONE, 2-(DIMETHYLAMINO)-2-[(4-METHYLPHENYL)METHYL]-1-[4-(4-MORPHOLINYL)PHENYL]-", "inchikey": "PUBNJSZGANKUGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H32N2O2/c1-5-24(25(3)4,18-20-8-6-19(2)7-9-20)23(27)21-10-12-22(13-11-21)26-14-16-28-17-15-26/h6-13H,5,14-18H2,1-4H3/t24-/m0/s1", "smiles": "Cc1ccc(cc1)CC(CC)(N(C)C)C(=O)c2ccc(cc2)N3CCOCC3"}, {"compound_id": 3215303, "pref_name": "BIS(2-((2-METHYL-1-OXOALLYL)OXY)ETHYL) 2,5-BIS(CHLOROFORMYL)TEREPHTHALATE", "inchikey": "SCQIJALTNRNFIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20Cl2O10/c1-11(2)19(27)31-5-7-33-21(29)15-9-14(18(24)26)16(10-13(15)17(23)25)22(30)34-8-6-32-20(28)12(3)4/h9-10H,1,3,5-8H2,2,4H3", "smiles": "CC(=C)C(=O)OCCOC(=O)c1cc(C(=O)Cl)c(cc1C(=O)Cl)C(=O)OCCOC(=O)C(=C)C"}, {"compound_id": 3252910, "pref_name": "C18-ALKYL 1 ETHYL SULFATE", "inchikey": "MCDQYEUDJIBGFS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H42O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25-26(21,22)23/h2-20H2,1H3,(H,21,22,23)", "smiles": "OS(OCCOCCCCCCCCCCCCCCCCCC)(=O)=O"}, {"compound_id": 3454958, "pref_name": "(1R,2R,5R)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)-5-METHYLCYCLOPENTANOL", "inchikey": "CRRIXCGMTAQVGA-XNRPHZJLSA-N", "inchi": "InChI=1S/C16H20ClN3O/c1-12-2-5-14(8-13-3-6-15(17)7-4-13)16(12,21)9-20-11-18-10-19-20/h3-4,6-7,10-12,14,21H,2,5,8-9H2,1H3/t12-,14-,16-/m1/s1", "smiles": "C[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3"}, {"compound_id": 3452599, "pref_name": "2-{4-[1-(4-METHYLBENZOYL)-3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-5-PYRAZOLYL]-2-METHOXYPHENOXY}ACETIC ACID", "inchikey": "UZOHRUDPYUPLRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H23ClN2O5/c1-16-3-5-18(6-4-16)26(32)29-22(14-21(28-29)17-7-10-20(27)11-8-17)19-9-12-23(24(13-19)33-2)34-15-25(30)31/h3-13,22H,14-15H2,1-2H3,(H,30,31)", "smiles": "COc1cc(ccc1OCC(=O)O)C2CC(=NN2C(=O)c3ccc(C)cc3)c4ccc(Cl)cc4"}, {"compound_id": 3196602, "pref_name": "3,8-DINITRO-6-PHENYLPHENANTHRIDINE", "inchikey": "FCDIEAMONAJOJE-UHFFFAOYSA-N", "inchi": "InChI=1/C19H11N3O4/c23-21(24)13-6-8-15-16-9-7-14(22(25)26)11-18(16)20-19(17(15)10-13)12-4-2-1-3-5-12/h1-11H", "smiles": "O=[N+]([O-])C=1C=CC2=C(N=C(C=3C=CC=CC3)C=4C=C(C=CC24)[N+](=O)[O-])C1"}, {"compound_id": 3452106, "pref_name": "2-(3-(4-CHLOROPHENYL)-1H-PYRAZOL-4-YL)-3-(3-MERCAPTO-5-((NAPHTHALEN-1-YLOXY)METHYL)-4H-1,2,4-TRIAZOL-4-YL)THIAZOLIDIN-4-ONE", "inchikey": "RPWYFKNWWDVJFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H19ClN6O2S2/c26-17-10-8-16(9-11-17)23-19(12-27-29-23)24-32(22(33)14-36-24)31-21(28-30-25(31)35)13-34-20-7-3-5-15-4-1-2-6-18(15)20/h1-12,24H,13-14H2,(H,27,29)(H,30,35)", "smiles": "Sc1nnc(COc2cccc3ccccc23)n1N4C(SCC4=O)c5c[nH]nc5c6ccc(Cl)cc6"}, {"compound_id": 3239491, "pref_name": "CYCLOATE", "inchikey": "DFCAFRGABIXSDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3", "smiles": "CCSC(=O)N(CC)C1CCCCC1"}, {"compound_id": 3460926, "pref_name": "NIMONOL", "inchikey": "GDMYRVKWBYREMU-XMLHTYRRSA-N", "inchi": "InChI=1S/C28H36O5/c1-16(29)33-24-22(31)23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,24)6/h8,10-11,13-15,18,20,22-24,31H,7,9,12H2,1-6H3/t18-,20+,22+,23-,24+,26-,27+,28-/m0/s1", "smiles": "CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@]13C)c5cocc5"}, {"compound_id": 2123322, "pref_name": "CARBACHOL", "inchikey": "AIXAANGOTKPUOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H", "smiles": "C[N+](C)(C)CCOC(N)=O.[Cl-]"}, {"compound_id": 3229459, "pref_name": "PLOMESTANE", "inchikey": "JKPDEYAOCSQBSZ-DWFCFSAGSA-N", "inchi": "InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3/t16?,17-,18-,20-,21-/m0/s1", "smiles": "C[C@]12CC[C@H]3C(CCC4=CC(=O)CC[C@]34CC#C)[C@@H]1CCC2=O"}, {"compound_id": 3217037, "pref_name": "[1,1'-BIPHENYL]-4-CARBOXAMIDE, N-(9,10-DIHYDRO-9,10-DIOXO-2-ANTHRACENYL)-4'-[[4'-(6,11-DIHYDRO-6,11-DIOXOANTHRA[2,1-D]OXAZOL-2-YL)[1,1'-BIPHENYL]-4-YL]AZO]-", "inchikey": "FMRNNSYWICBJSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H30N4O6/c59-48-39-5-1-2-6-40(39)50(61)45-29-38(25-26-43(45)48)55-53(63)34-13-9-30(10-14-34)32-17-21-36(22-18-32)57-58-37-23-19-33(20-24-37)31-11-15-35(16-12-31)54-56-46-28-27-44-47(52(46)64-54)51(62)42-8-4-3-7-41(42)49(44)60/h1-29H,(H,55,63)", "smiles": "O=C(Nc1ccc2C(=O)c3c(cccc3)C(=O)c2c1)c1ccc(cc1)c1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)c1nc2ccc3C(=O)c4c(cccc4)C(=O)c3c2o1"}, {"compound_id": 3450128, "pref_name": "METHYL 3-(4-(2-ETHYLBUTYL)PHENOXY)PROPYLCARBAMATE", "inchikey": "QEQVAZBDYOYPKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H27NO3/c1-4-14(5-2)13-15-7-9-16(10-8-15)21-12-6-11-18-17(19)20-3/h7-10,14H,4-6,11-13H2,1-3H3,(H,18,19)", "smiles": "CCC(CC)Cc1ccc(OCCCNC(=O)OC)cc1"}, {"compound_id": 3439248, "pref_name": "[4,5-DIHYDRO-5-(NAPHTH-3-YL)-3-(NAPHTH-2-YL)-1H-PYRAZOL-1-YL]-ETHANONE", "inchikey": "LMOGIGLGOOAIRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H20N2O/c28-14-13-27-25(23-12-10-19-6-2-4-8-21(19)16-23)17-24(26-27)22-11-9-18-5-1-3-7-20(18)15-22/h1-12,14-16,25H,13,17H2", "smiles": "O=CCN1N=C(CC1c2ccc3ccccc3c2)c4ccc5ccccc5c4"}, {"compound_id": 3251197, "pref_name": "ATHIDATHION", "inchikey": "QAOFKYGUSMPWNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15N2O4PS3/c1-4-13-15(16,14-5-2)17-6-10-8(11)18-7(9-10)12-3/h4-6H2,1-3H3", "smiles": "CCOP(=S)(OCC)SCN1N=C(OC)SC1=O"}, {"compound_id": 3450532, "pref_name": "4-(2-CHLOROPHENYL)-1H-BENZO[D][1,2]OXAZINE", "inchikey": "SCQPSXNBQDFPEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10ClNO/c15-13-8-4-3-7-12(13)14-11-6-2-1-5-10(11)9-17-16-14/h1-8H,9H2", "smiles": "Clc1ccccc1C2=NOCc3ccccc23"}, {"compound_id": 3248819, "pref_name": "2-METHOXYETHYL LAURATE", "inchikey": "IPVODXIAEDUZIY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(16)18-14-13-17-2/h3-14H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCCOC"}, {"compound_id": 3199943, "pref_name": "TP_7717", "inchikey": "LKTUREQAKIQUHO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9Cl5O/c1-9(16,5-10(13,14)15)6-2-7(11)4-8(12)3-6/h2-4,16H,5H2,1H3", "smiles": "CC(O)(CC(Cl)(Cl)Cl)c1cc(Cl)cc(Cl)c1"}, {"compound_id": 3255129, "pref_name": "D-GULOSE", "inchikey": "GZCGUPFRVQAUEE-FSIIMWSLSA-N", "inchi": "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2", "smiles": "OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O"}, {"compound_id": 3209202, "pref_name": "DICHLORISONE", "inchikey": "CZJXBZPJABCCRQ-BULBTXNYSA-N", "inchi": "InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3/t14-,15+,16-,18+,19+,20-,21-/m0/s1", "smiles": "CC12CC(Cl)[C@@]3(Cl)C(CCC4=CC(=O)C=CC34C)C1CC[C@]2(O)C(=O)CO"}, {"compound_id": 3434929, "pref_name": "N2-[1,1-DIMETHYL-2-(METHOXY)ETHYL]-3-IODO-N1-[2-METHOXY-5-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE", "inchikey": "GXSBVWLSYQAEIS-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22F3IN2O4/c1-20(2,11-30-3)27-19(29)17-13(6-5-7-14(17)25)18(28)26-15-10-12(21(22,23)24)8-9-16(15)31-4/h5-10H,11H2,1-4H3,(H,26,28)(H,27,29)", "smiles": "COCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2cc(ccc2OC)C(F)(F)F"}, {"compound_id": 3456513, "pref_name": "2-(2,4-DICHLOROPHENOXY)-N-(5-((2,4-DICHLOROPHENOXY)METHYL)-1,3,4-THIADIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "OUVCTFQOSGKNOZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12Cl4N4O3S2/c19-9-1-3-13(11(21)5-9)28-7-15(27)23-17(30)24-18-26-25-16(31-18)8-29-14-4-2-10(20)6-12(14)22/h1-6H,7-8H2,(H2,23,24,26,27,30)", "smiles": "Clc1ccc(OCC(=O)NC(=S)Nc2nnc(COc3ccc(Cl)cc3Cl)s2)c(Cl)c1"}, {"compound_id": 3436815, "pref_name": "2-(2-(4-(2-(1H-INDOL-3-YL)ETHYL)-3-(4-METHYLBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)ACETYL)-N-PHENYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "JFSDPJJQBBHJTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H29N7O2S/c1-20-11-13-21(14-12-20)17-26-34-36(19-27(37)32-33-28(39)31-23-7-3-2-4-8-23)29(38)35(26)16-15-22-18-30-25-10-6-5-9-24(22)25/h2-14,18,30H,15-17,19H2,1H3,(H,32,37)(H2,31,33,39)", "smiles": "Cc1ccc(CC2=NN(CC(=O)NNC(=S)Nc3ccccc3)C(=O)N2CCc4c[nH]c5ccccc45)cc1"}, {"compound_id": 3448124, "pref_name": "2-ETHOXY-3-ETHYL-3,4-DIHYDRO-BENZO[E][1,3,2]OXAZAPHOSPHININE 2-SULFIDE", "inchikey": "LELNQCPHRQQSHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16NO2PS/c1-3-12-9-10-7-5-6-8-11(10)14-15(12,16)13-4-2/h5-8H,3-4,9H2,1-2H3", "smiles": "CCOP1(=S)Oc2ccccc2CN1CC"}, {"compound_id": 3246652, "pref_name": "N-NITROSOANATABINE", "inchikey": "ZJOFAFWTOKDIFH-JTQLQIEISA-N", "inchi": "InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2/t10-/m0/s1", "smiles": "O=NN1CC=CC[C@H]1c2cccnc2"}, {"compound_id": 3196796, "pref_name": "\u00df-DODECENYL-&LT", "inchikey": "CPFFRNURLMULII-UHFFFAOYSA-N", "inchi": "InChI=1/C21H37NO3/c1-2-3-4-5-6-7-8-9-10-12-15-19(18-20(23)24)21(25)22-16-13-11-14-17-22/h12,15,19H,2-11,13-14,16-18H2,1H3,(H,23,24)", "smiles": "O=C(O)CC(C=CCCCCCCCCCC)C(=O)N1CCCCC1"}, {"compound_id": 3237122, "pref_name": "M-CRESYL HEXANOATE", "inchikey": "KFAYELJEHIGXQO-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O2/c1-3-4-5-9-13(14)15-12-8-6-7-11(2)10-12/h6-8,10H,3-5,9H2,1-2H3", "smiles": "CCCCCC(=O)Oc1cc(C)ccc1"}, {"compound_id": 3246768, "pref_name": "NORNALMEFENE", "inchikey": "QUXLQAACGCFFEX-ISWURRPUSA-N", "inchi": "InChI=1S/C17H19NO3/c1-9-4-5-17(20)12-8-10-2-3-11(19)14-13(10)16(17,6-7-18-12)15(9)21-14/h2-3,12,15,18-20H,1,4-8H2/t12-,15+,16+,17-/m1/s1", "smiles": "C=C1CC[C@]2([C@H]3Cc4ccc(c5c4[C@@]2(CCN3)[C@H]1O5)O)O"}, {"compound_id": 3231795, "pref_name": "BENZALDEHYDE, 2,6-DICHLORO-, OXIME", "inchikey": "YBSXDWIAUZOFFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl2NO/c8-6-2-1-3-7(9)5(6)4-10-11/h1-4,11H/b10-4+", "smiles": "O/N=C/c1c(Cl)cccc1Cl"}, {"compound_id": 3433833, "pref_name": "(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 4-AMINOBENZOATE", "inchikey": "QBWAXULIGVNYPI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12BrClF3N3O2/c21-16-15(9-26)17(11-1-5-13(22)6-2-11)28(18(16)20(23,24)25)10-30-19(29)12-3-7-14(27)8-4-12/h1-8H,10,27H2", "smiles": "Nc1ccc(cc1)C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F"}, {"compound_id": 3244594, "pref_name": "BUTANE, 1-METHOXY-", "inchikey": "CXBDYQVECUFKRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3", "smiles": "CCCCOC"}, {"compound_id": 3223801, "pref_name": "4-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-1-YL)OXIDANYL", "inchikey": "UZFMOKQJFYMBGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3", "smiles": "CC1(C)CC(O)CC(C)(C)N1[O]"}, {"compound_id": 3438482, "pref_name": "1-[2-(2-CHLORO(3-QUINOLYL))-5-(4-NITROPHENYL)(1,3,4-OXADIAZOLIN-3-YL)]-3-(3-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "CMNKKJHCFOCPHA-MDWZMJQESA-N", "inchi": "InChI=1S/C26H16ClN5O6/c27-24-21(15-18-5-1-2-7-22(18)28-24)26-30(23(33)13-8-16-4-3-6-20(14-16)32(36)37)29-25(38-26)17-9-11-19(12-10-17)31(34)35/h1-15,26H/b13-8+", "smiles": "[O-][N+](=O)c1ccc(cc1)C2=NN(C(O2)c3cc4ccccc4nc3Cl)C(=O)\\C=C\\c5cccc(c5)[N+](=O)[O-]"}, {"compound_id": 3231387, "pref_name": "3,4-DIHYDRO-6-(ISOPROPYL)-3-(4-(ISOPROPYL)PHENYL)QUINAZOLINE", "inchikey": "HPYGVQVYBLTAJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H24N2/c1-14(2)16-5-8-19(9-6-16)22-12-18-11-17(15(3)4)7-10-20(18)21-13-22/h5-11,13-15H,12H2,1-4H3", "smiles": "CC(C)C1=CC=C(C=C1)N2CC3=C(C=CC(=C3)C(C)C)N=C2"}, {"compound_id": 3446776, "pref_name": "4-TERT-BUTYL-N-(3,4-DIMETHOXYBENZYL)BENZAMIDE", "inchikey": "UYVDEBGWWFRCBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3/c1-20(2,3)16-9-7-15(8-10-16)19(22)21-13-14-6-11-17(23-4)18(12-14)24-5/h6-12H,13H2,1-5H3,(H,21,22)", "smiles": "COc1ccc(CNC(=O)c2ccc(cc2)C(C)(C)C)cc1OC"}, {"compound_id": 3434674, "pref_name": "4-(2-NITROIMINOIMIDAZOLIDINYL)BUTANONE OXIME METHYL ETHER", "inchikey": "YTYOKGUWTQWQHN-YRNVUSSQSA-N", "inchi": "InChI=1S/C8H15N5O3/c1-7(11-16-2)3-5-12-6-4-9-8(12)10-13(14)15/h3-6H2,1-2H3,(H,9,10)/b11-7+", "smiles": "CO\\N=C(/C)\\CCN1CCN/C/1=N\\[N+](=O)[O-]"}, {"compound_id": 3454609, "pref_name": "4-CHLORO-N-(6,7-DIHYDRO-[1,2,4]THIADIAZOLO[3,2-B][1,3]THIAZIN-2(5H)-YLIDENE)ANILINE", "inchikey": "STOSXQBGHAZSCQ-JLHYYAGUSA-N", "inchi": "InChI=1S/C11H10ClN3S2/c12-8-2-4-9(5-3-8)13-10-14-11-15(17-10)6-1-7-16-11/h2-5H,1,6-7H2/b13-10+", "smiles": "Clc1ccc(cc1)\\N=C/2\\SN3CCCSC3=N2"}, {"compound_id": 2129993, "pref_name": "AMINOLEVULINIC ACID", "inchikey": "ZGXJTSGNIOSYLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)", "smiles": "NCC(=O)CCC(=O)O"}, {"compound_id": 3435633, "pref_name": "[(2-CARBAMOYL-2-CYANO-1-METHYLSULFANYL-VINYLAMINO)-(2-FLUORO-PHENYL)-METHYL]-PHOSPHONIC ACID BIS-(2-ETHOXY-ETHYL)ESTER", "inchikey": "XOYGBSIHYKNOKX-CAPFRKAQSA-N", "inchi": "InChI=1S/C20H29FN3O6PS/c1-4-27-10-12-29-31(26,30-13-11-28-5-2)19(15-8-6-7-9-17(15)21)24-20(32-3)16(14-22)18(23)25/h6-9,19,24H,4-5,10-13H2,1-3H3,(H2,23,25)/b20-16+", "smiles": "CCOCCOP(=O)(OCCOCC)C(N\\C(=C(\\C#N)/C(=O)N)\\SC)c1ccccc1F"}, {"compound_id": 3238068, "pref_name": "2,3-DIBROMOMALEIC ACID", "inchikey": "PMNMPRXRQYSFRP-UPHRSURJSA-N", "inchi": "InChI=1/C4H2Br2O4/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)", "smiles": "O=C(O)C(Br)=C(Br)C(=O)O"}, {"compound_id": 3457886, "pref_name": "N-[(4-(4-CHLOROPHENYL)THIAZOL-2-YL)-2-(1-(4-METHOXYPHENYLAMINO)-4,5-DIMETHYL-1H-IMIDAZOL-2-YL)THIO]ACETAMIDE", "inchikey": "XYAISKQFVIDQGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22ClN5O2S2/c1-14-15(2)29(28-18-8-10-19(31-3)11-9-18)23(25-14)33-13-21(30)27-22-26-20(12-32-22)16-4-6-17(24)7-5-16/h4-12,28H,13H2,1-3H3,(H,26,27,30)", "smiles": "COc1ccc(Nn2c(C)c(C)nc2SCC(=O)Nc3nc(cs3)c4ccc(Cl)cc4)cc1"}, {"compound_id": 3229494, "pref_name": "ACETILDENAFIL", "inchikey": "RRBRQNALHKQCAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)", "smiles": "CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)C(=O)CN1CCN(CC)CC1"}, {"compound_id": 3242698, "pref_name": "CYCLODECA-1,5-DIENE", "inchikey": "RDAFFINKUCJOJK-NQOXHWNZSA-N", "inchi": "InChI=1/C10H16/c1-2-4-6-8-10-9-7-5-3-1/h1-2,7,9H,3-6,8,10H2", "smiles": "C1=CCCCCC=CCC1"}, {"compound_id": 3259283, "pref_name": "DIBUTYL (\u00b1)-MALATE", "inchikey": "PDSCSYLDRHAHOX-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10,13H,3-9H2,1-2H3", "smiles": "O=C(OCCCC)CC(O)C(=O)OCCCC"}, {"compound_id": 3201130, "pref_name": "C15 ALCOHOL, 7 EO, 3 PO", "inchikey": "NAXRGASXHQMDTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H78O11/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-46-33-36(2)48-35-38(4)49-34-37(3)47-32-31-45-30-29-44-28-27-43-26-25-42-24-23-41-22-21-40-20-18-39/h36-39H,5-35H2,1-4H3", "smiles": "CCCCCCCCCCCCCCCOCC(OCC(C)OCC(C)OCCOCCOCCOCCOCCOCCOCCO)C"}, {"compound_id": 3453157, "pref_name": "ETHYL 2-AMINO-4-(2-CHLORO-6-METHOXY(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-CHLOROPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE", "inchikey": "NUQNMVFAXKQVPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H30Cl2N4O4/c1-5-40-29(38)26-24(20-13-16-12-19(39-4)10-11-21(16)34-27(20)32)25-22(14-30(2,3)15-23(25)37)36(28(26)33)35-18-8-6-17(31)7-9-18/h6-13,24,35H,5,14-15,33H2,1-4H3", "smiles": "CCOC(=O)C1=C(N)N(Nc2ccc(Cl)cc2)C3=C(C1c4cc5cc(OC)ccc5nc4Cl)C(=O)CC(C)(C)C3"}, {"compound_id": 3198064, "pref_name": "4-ETHYLSTYRENE", "inchikey": "WHFHDVDXYKOSKI-UHFFFAOYSA-N", "inchi": "InChI=1/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h3,5-8H,1,4H2,2H3", "smiles": "C=CC1=CC=C(C=C1)CC"}, {"compound_id": 3232528, "pref_name": "2-FURANMETHANAMINE, N-METHYL-", "inchikey": "DGLIOWSKNOCHEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO/c1-7-5-6-3-2-4-8-6/h2-4,7H,5H2,1H3", "smiles": "CNCc1ccco1"}, {"compound_id": 3245543, "pref_name": "METIPRENALINE", "inchikey": "XXCCGRRUBBGZRE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19NO3/c1-8(2)13-7-11(15)9-4-5-10(14)12(6-9)16-3/h4-6,8,11,13-15H,7H2,1-3H3", "smiles": "[H+].[Cl-].COc1cc(ccc1O)C(O)CNC(C)C"}, {"compound_id": 3224971, "pref_name": "(3Z)-5-{3-BENZENESULFONAMIDO-5-HYDROXYBICYCLO[2.2.1]HEPTAN-2-YL}PENT-3-ENOIC ACID", "inchikey": "AXYCZOBHLHHYRD-PLNGDYQASA-N", "inchi": "InChI=1S/C18H23NO5S/c20-16-11-12-10-15(16)18(14(12)8-4-5-9-17(21)22)19-25(23,24)13-6-2-1-3-7-13/h1-7,12,14-16,18-20H,8-11H2,(H,21,22)/b5-4-", "smiles": "c1ccc(cc1)S(=O)(=O)NC1C(C/C=CCC(=O)O)C2CC1C(C2)O"}, {"compound_id": 3223661, "pref_name": "N-(2,4-DIAMINOPHENYL)ACETAMIDE", "inchikey": "XLXOPVQPBPLVHP-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N3O/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,9-10H2,1H3,(H,11,12)", "smiles": "CC(=O)Nc1c(N)cc(N)cc1"}, {"compound_id": 3442389, "pref_name": "O,O-DIMETHYL(2,4-DICHLOROPHENOXYACETOXY)(FURAN-2-YL)-METHYLPHOSPHONATE ", "inchikey": "IEQFSNFNURWUPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H15Cl2O7P/c1-20-25(19,21-2)15(13-4-3-7-22-13)24-14(18)9-23-12-6-5-10(16)8-11(12)17/h3-8,15H,9H2,1-2H3", "smiles": "COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)c2occc2"}, {"compound_id": 3261717, "pref_name": "METHYL 3-METHYL-2-BENZOFURANCARBOXYLATE", "inchikey": "HVUOTQOUAMXGLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10O3/c1-7-8-5-3-4-6-9(8)14-10(7)11(12)13-2/h3-6H,1-2H3", "smiles": "COC(=O)c1c(C)c2ccccc2o1"}, {"compound_id": 3440788, "pref_name": "CIS-R-3-CHLORO-1,3-DIMETHYL-N-[3-(2-CHLORO-5-FLUOROPHENYL)OXY-2-PROPYL]CYCLOBUTANECARBOXAMIDE", "inchikey": "BMANTRXNTKLEHZ-GTTSAUCSSA-N", "inchi": "InChI=1S/C16H20Cl2FNO2/c1-10(7-22-13-6-11(19)4-5-12(13)17)20-14(21)15(2)8-16(3,18)9-15/h4-6,10H,7-9H2,1-3H3,(H,20,21)/t10-,15-,16+/m1/s1", "smiles": "C[C@H](COc1cc(F)ccc1Cl)NC(=O)[C@@]2(C)C[C@@](C)(Cl)C2"}, {"compound_id": 3436212, "pref_name": "6-CHLORO-8-((4-METHYLPIPERAZIN-1-YL)METHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE", "inchikey": "KCMTZIRJDVAYMP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20ClN3O4/c1-23-6-8-24(9-7-23)13-15-10-16(22)11-18-19(26)12-20(29-21(15)18)14-2-4-17(5-3-14)25(27)28/h2-5,10-12H,6-9,13H2,1H3", "smiles": "CN1CCN(Cc2cc(Cl)cc3C(=O)C=C(Oc23)c4ccc(cc4)[N+](=O)[O-])CC1"}, {"compound_id": 3460982, "pref_name": "3-(3-M-TOLYL-1,2,4-OXADIAZOL-5-YL)PROPANOIC ACID ", "inchikey": "XODDCJFEBMABKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O3/c1-8-3-2-4-9(7-8)12-13-10(17-14-12)5-6-11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)", "smiles": "Cc1cccc(c1)c2noc(CCC(=O)O)n2"}, {"compound_id": 3215244, "pref_name": "6'-(DIETHYLAMINO)-3'-METHYL-2'-(OCTYLAMINO)SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE", "inchikey": "QOCARFZBVIMWOU-UHFFFAOYSA-N", "inchi": "InChI=1/C33H40N2O3/c1-5-8-9-10-11-14-19-34-29-22-28-30(20-23(29)4)37-31-21-24(35(6-2)7-3)17-18-27(31)33(28)26-16-13-12-15-25(26)32(36)38-33/h12-13,15-18,20-22,34H,5-11,14,19H2,1-4H3", "smiles": "O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NCCCCCCCC)C)N(CC)CC)C=5C=CC=CC15"}, {"compound_id": 3437239, "pref_name": "N-HYDROXY-9-(NAPHTHALEN-2-YL)NONANAMIDE", "inchikey": "AVKSMRPYGCIPJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO2/c21-19(20-22)12-6-4-2-1-3-5-9-16-13-14-17-10-7-8-11-18(17)15-16/h7-8,10-11,13-15,22H,1-6,9,12H2,(H,20,21)", "smiles": "ONC(=O)CCCCCCCCc1ccc2ccccc2c1"}, {"compound_id": 3228225, "pref_name": "BENZAMIDE, 4-CHLORO-3-NITRO-", "inchikey": "CGXRJCDXGJRBHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)", "smiles": "NC(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]"}, {"compound_id": 2126510, "pref_name": "DOVITINIB", "inchikey": "PIQCTGMSNWUMAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)", "smiles": "CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1"}, {"compound_id": 3238744, "pref_name": "P-TOLUENESULFONO-O-TOLUIDIDE", "inchikey": "SIPGNSRRMHEOSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15NO2S/c1-11-7-9-13(10-8-11)18(16,17)15-14-6-4-3-5-12(14)2/h3-10,15H,1-2H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)Nc1c(C)cccc1"}, {"compound_id": 3454318, "pref_name": "N'-(2-CHLOROPHENYLSULFONYL)-N,N-DIETHYLHEPTANIMIDAMIDE", "inchikey": "GSPOMZJSGFWCCF-ZPHPHTNESA-N", "inchi": "InChI=1S/C17H27ClN2O2S/c1-4-7-8-9-14-17(20(5-2)6-3)19-23(21,22)16-13-11-10-12-15(16)18/h10-13H,4-9,14H2,1-3H3/b19-17-", "smiles": "CCCCCC\\C(=N\\S(=O)(=O)c1ccccc1Cl)\\N(CC)CC"}, {"compound_id": 3447968, "pref_name": "2-(N-ETHOXYCARBONYLIMINO)-5-IODO-3-(3-TRIFLUOROMETHYLPHENYL)-1,3-THIAZOLINE", "inchikey": "JUCTZOGCJBHKSX-WOJGMQOQSA-N", "inchi": "InChI=1S/C13H10F3IN2O2S/c1-2-21-12(20)18-11-19(7-10(17)22-11)9-5-3-4-8(6-9)13(14,15)16/h3-7H,2H2,1H3/b18-11+", "smiles": "CCOC(=O)\\N=C/1\\SC(=CN1c2cccc(c2)C(F)(F)F)I"}, {"compound_id": 3215098, "pref_name": "2-[2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHOXY]ETHYL 2-ETHYLHEXANOATE", "inchikey": "KMFYCMCMPSNIJX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H32O6/c1-3-5-6-15(4-2)16(18)22-14-13-21-12-11-20-10-9-19-8-7-17/h15,17H,3-14H2,1-2H3", "smiles": "O=C(OCCOCCOCCOCCO)C(CC)CCCC"}, {"compound_id": 3230087, "pref_name": "3,3'-(2-METHYLPIPERAZINE-1,4-DIYL)DIPROPAN-2-OL", "inchikey": "GPXSTLAIBOEFST-UHFFFAOYSA-N", "inchi": "InChI=1/C11H24N2O2/c1-9-6-12(7-10(2)14)4-5-13(9)8-11(3)15/h9-11,14-15H,4-8H2,1-3H3", "smiles": "OC(C)CN1CCN(CC(O)C)C(C)C1"}, {"compound_id": 3199726, "pref_name": "FOPIRTOLINE", "inchikey": "IEZSLVKNOOIGQP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H15ClN2OS/c12-10-2-1-3-11(13-10)16-9-6-14-4-7-15-8-5-14/h1-3H,4-9H2", "smiles": "ClC=1N=C(SCCN2CCOCC2)C=CC1"}, {"compound_id": 3431247, "pref_name": "3-(2-(3-CHLOROPHENYL)-2,3-DIHYDROBENZO[B][1,4]THIAZEPIN-4-YL)PHENOL ", "inchikey": "MBNHLRSXXLXAGA-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16ClNOS/c22-16-7-3-6-15(11-16)21-13-19(14-5-4-8-17(24)12-14)23-18-9-1-2-10-20(18)25-21/h1-12,21,24H,13H2", "smiles": "Oc1cccc(c1)C2=Nc3ccccc3SC(C2)c4cccc(Cl)c4"}, {"compound_id": 3239050, "pref_name": "1-BROMO-3-METHOXYBENZENE", "inchikey": "PLDWAJLZAAHOGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3", "smiles": "COc1cccc(Br)c1"}, {"compound_id": 3437012, "pref_name": "2-(3-CHLOROPHENYLIMINO)-5-(2-NITROBENZYLIDENE)-4-THIAZOLIDINONE", "inchikey": "OBDWYCAAIQXBMQ-ZSOIEALJSA-N", "inchi": "InChI=1S/C16H10ClN3O3S/c17-11-5-3-6-12(9-11)18-16-19-15(21)14(24-16)8-10-4-1-2-7-13(10)20(22)23/h1-9H,(H,18,19,21)/b14-8-", "smiles": "[O-][N+](=O)c1ccccc1\\C=C\\2/S\\C(=N\\c3cccc(Cl)c3)\\NC2=O"}, {"compound_id": 3196961, "pref_name": "ACETAMIDE, N-(4-BROMO-3-CHLORO-2-METHYLPHENYL)-", "inchikey": "KKYLGFXKQCOIOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrClNO/c1-5-8(12-6(2)13)4-3-7(10)9(5)11/h3-4H,1-2H3,(H,12,13)", "smiles": "CC(=O)Nc1c(C)c(Cl)c(Br)cc1"}, {"compound_id": 3428339, "pref_name": "N-(4'-((3-BUTYL-5-OXO-1-(5-PROPIONAMIDO-2-(TRIFLUOROMETHYL)PHENYL)-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYL)BENZAMIDE ", "inchikey": "QQMNYPQIZBQLSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H33F4N5O5S/c1-3-5-15-32-42-45(30-21-26(41-33(46)4-2)18-19-28(30)36(38,39)40)35(48)44(32)22-25-17-16-24(20-29(25)37)27-13-9-10-14-31(27)51(49,50)43-34(47)23-11-7-6-8-12-23/h6-14,16-21H,3-5,15,22H2,1-2H3,(H,41,46)(H,43,47)", "smiles": "CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4)c5cc(NC(=O)CC)ccc5C(F)(F)F"}, {"compound_id": 3428334, "pref_name": "4-{2-BUTYL-5-[1-BUTYL-2,5-DIOXO-3-(4,4,4-TRIFLUORO-BUTYL)-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER ", "inchikey": "QSEKBEFNBBISDU-QJOMJCCJSA-N", "inchi": "InChI=1S/C28H35F3N4O4/c1-4-6-9-24-32-18-22(35(24)19-20-10-12-21(13-11-20)26(37)39-3)17-23-25(36)34(15-7-5-2)27(38)33(23)16-8-14-28(29,30)31/h10-13,17-18H,4-9,14-16,19H2,1-3H3/b23-17-", "smiles": "CCCCN1C(=O)N(CCCC(F)(F)F)\\C(=C/c2cnc(CCCC)n2Cc3ccc(cc3)C(=O)OC)\\C1=O"}, {"compound_id": 3443457, "pref_name": "4-[4-(HYDROXYMETHYL)-5-(2-PHENYLETHYL)-1,3-THIAZOL-2-YL]-1-[(3-PHENYLPROPYL)THIO]BUTAN-2-ONE", "inchikey": "BHWALCRDMQICAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H29NO2S2/c27-18-23-24(15-13-21-10-5-2-6-11-21)30-25(26-23)16-14-22(28)19-29-17-7-12-20-8-3-1-4-9-20/h1-6,8-11,27H,7,12-19H2", "smiles": "OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc3ccccc3"}, {"compound_id": 3219175, "pref_name": "2,2',3,3',5,6'-HEXABROMOBIPHENYL", "inchikey": "GZMBPIKAXBKPFU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Br6/c13-5-3-6(11(17)9(16)4-5)10-7(14)1-2-8(15)12(10)18/h1-4H", "smiles": "BrC1=CC(Br)=C(Br)C(=C1)C1=C(Br)C=CC(Br)=C1Br"}, {"compound_id": 3248960, "pref_name": "FLOCTAFENINE", "inchikey": "APQPGQGAWABJLN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)", "smiles": "OCC(O)COC(=O)c1ccccc1Nc1ccnc2c(cccc12)C(F)(F)F"}, {"compound_id": 2129367, "pref_name": "IODOFILTIC ACID I 123", "inchikey": "NPCIWINHUDIWAV-NSYCNWAXSA-N", "inchi": "InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/i23-4", "smiles": "CC(CCCCCCCCCCCCc1ccc([123I])cc1)CC(=O)O"}, {"compound_id": 3438207, "pref_name": "5-((4-FLUOROPHENYL)DIAZENYL)-4-METHYL-2-(2-((1-PHENYL-3-(THIOPHEN-2-YL)-1H-PYRAZOL-4-YL)METHYLENE)HYDRAZINYL)THIAZOLE", "inchikey": "XJEXOYFUAKYXSI-KESFVHJJSA-N", "inchi": "InChI=1S/C24H18FN7S2/c1-16-23(29-28-19-11-9-18(25)10-12-19)34-24(27-16)30-26-14-17-15-32(20-6-3-2-4-7-20)31-22(17)21-8-5-13-33-21/h2-15H,1H3,(H,27,30)/b26-14-,29-28+", "smiles": "Cc1nc(N\\N=C/c2cn(nc2c3cccs3)c4ccccc4)sc1N=Nc5ccc(F)cc5"}, {"compound_id": 3252990, "pref_name": "PERFLUOROPENTANE SULFONAMIDOACETIC ACID", "inchikey": "LQFCGTRMRYTKLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4F11NO4S/c8-3(9,4(10,11)6(14,15)16)5(12,13)7(17,18)24(22,23)19-1-2(20)21/h19H,1H2,(H,20,21)", "smiles": "OC(CNS(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(=O)=O)=O"}, {"compound_id": 3262379, "pref_name": "N-(2-AMINOETHYL)GLYCINE", "inchikey": "PIINGYXNCHTJTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H10N2O2/c5-1-2-6-3-4(7)8/h6H,1-3,5H2,(H,7,8)", "smiles": "NCCNCC(=O)O"}, {"compound_id": 3237925, "pref_name": "1-HEXADECANESULFONAMIDE, N-(3-AMINO-4-CHLOROPHENYL)-", "inchikey": "ZILOAZTVOLFCRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H39ClN2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28(26,27)25-20-16-17-21(23)22(24)19-20/h16-17,19,25H,2-15,18,24H2,1H3", "smiles": "CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cc(N)c(Cl)cc1"}, {"compound_id": 3250373, "pref_name": "BENZOIC ACID, 2-CHLORO-5-(CHLOROSULFONYL)-", "inchikey": "CLHNTBSDCJLCKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl2O4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)", "smiles": "OC(=O)c1c(Cl)ccc(c1)S(=O)(=O)Cl"}, {"compound_id": 3201839, "pref_name": "1-[4-(1-METHYL-1-PHENYLETHYL)PHENOXY]DODECAN-2-OL", "inchikey": "VVSMIUNECPKPEV-UHFFFAOYSA-N", "inchi": "InChI=1/C27H40O2/c1-4-5-6-7-8-9-10-14-17-25(28)22-29-26-20-18-24(19-21-26)27(2,3)23-15-12-11-13-16-23/h11-13,15-16,18-21,25,28H,4-10,14,17,22H2,1-3H3", "smiles": "OC(COC1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C)CCCCCCCCCC"}, {"compound_id": 3238461, "pref_name": "TETRAETHYL 1,4-PHENYLENEBISPHOSPHONATE", "inchikey": "KNUANRUJDWJWGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H24O6P2/c1-5-17-21(15,18-6-2)13-9-11-14(12-10-13)22(16,19-7-3)20-8-4/h9-12H,5-8H2,1-4H3", "smiles": "CCOP(=O)(OCC)c1ccc(cc1)P(=O)(OCC)OCC"}, {"compound_id": 3240925, "pref_name": "7,8,9,10-TETRAHYDROBENZO[A]PYREN-10-YL HYDROGEN SULFATE", "inchikey": "FBIRPHVNSAZLJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16O4S/c21-25(22,23)24-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1,3-4,7-11,17H,2,5-6H2,(H,21,22,23)", "smiles": "c1cc2ccc3cc4CCCC(c4c4ccc(c1)c2c34)OS(=O)(=O)O"}, {"compound_id": 3225265, "pref_name": "CIS-3,5,5-TRIMETHYLCYCLOHEXANOL", "inchikey": "BRRVXFOKWJKTGG-SFYZADRCSA-N", "inchi": "InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3/t7-,8+/m1/s1", "smiles": "C[C@@H]1C[C@H](O)CC(C)(C)C1"}, {"compound_id": 3223134, "pref_name": "13H-THIOXANTHENO[2,1,9-DEF][1,2,4]TRIAZOLO[1,5-B]ISOQUINOLIN-13-ONE", "inchikey": "JCVXCFHVNJJCCM-UHFFFAOYSA-N", "inchi": "InChI=1/C19H9N3OS/c23-19-13-6-5-11-10-3-1-2-4-14(10)24-15-8-7-12(16(13)17(11)15)18-20-9-21-22(18)19/h1-9H", "smiles": "O=C1C=2C=CC=3C=4C=CC=CC4SC5=CC=C(C6=NC=NN16)C2C53"}, {"compound_id": 3212278, "pref_name": "5-METHYLHEX-1-ENE", "inchikey": "JIUFYGIESXPUPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14/c1-4-5-6-7(2)3/h4,7H,1,5-6H2,2-3H3", "smiles": "CC(C)CCC=C"}, {"compound_id": 3262416, "pref_name": "PHOSPHORIC ACID, DIBUTYL ESTER", "inchikey": "JYFHYPJRHGVZDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)", "smiles": "CCCCOP(O)(=O)OCCCC"}, {"compound_id": 3430807, "pref_name": "O-METHYLFLAVINANTINE", "inchikey": "DBPGJIUVRZHFCM-FOIQADDNSA-N", "inchi": "InChI=1S/C20H23NO4/c1-21-6-5-20-11-19(25-4)16(22)9-14(20)15(21)7-12-8-17(23-2)18(24-3)10-13(12)20/h8-11,15H,5-7H2,1-4H3/t15-,20-/m1/s1", "smiles": "COC1=C[C@]23CCN(C)[C@H](Cc4cc(OC)c(OC)cc24)C3=CC1=O"}, {"compound_id": 3240302, "pref_name": "4-METHYLHEXANOL", "inchikey": "YNPVNLWKVZZBTM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-3-7(2)5-4-6-8/h7-8H,3-6H2,1-2H3", "smiles": "CCC(C)CCCO"}, {"compound_id": 3432163, "pref_name": "FLINDERSINE", "inchikey": "PXNMNABLQWUMCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)", "smiles": "CC1(C)Oc2c(C=C1)c(O)nc3ccccc23"}, {"compound_id": 3247108, "pref_name": "2H-NAPHTH[1,8-CD]ISOTHIAZOLE-3,5-DISULFONIC ACID, 1,1-DIOXIDE", "inchikey": "SOEOLOYSOQPCII-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7NO8S3/c12-20(13)6-3-1-2-5-7(21(14,15)16)4-8(22(17,18)19)10(11-20)9(5)6/h1-4,11H,(H,14,15,16)(H,17,18,19)", "smiles": "OS(=O)(=O)c1cc(c2cccc3c2c1NS3(=O)=O)S(=O)(=O)O"}, {"compound_id": 3222415, "pref_name": "HEXADECYL 3,5-DI-TERT-BUTYL-4-HYDROXYBENZOATE", "inchikey": "NZYMWGXNIUZYRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H54O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29(33)25-23-26(30(2,3)4)28(32)27(24-25)31(5,6)7/h23-24,32H,8-22H2,1-7H3", "smiles": "CCCCCCCCCCCCCCCCOC(=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C"}, {"compound_id": 3455781, "pref_name": "2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-5-ISOBUTYL-6-METHYLPYRIMIDIN-4-OL", "inchikey": "NMQAUYZYOLYJPQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4O/c1-8(2)6-12-11(5)15-14(16-13(12)19)18-10(4)7-9(3)17-18/h7-8H,6H2,1-5H3,(H,15,16,19)", "smiles": "CC(C)Cc1c(C)nc(nc1O)n2nc(C)cc2C"}, {"compound_id": 3219215, "pref_name": "4-CHLORO-2-TOLYLHYDRAZINE HYDROCHLORIDE", "inchikey": "VBVZXWFQHFXJJK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9ClN2.ClH/c1-5-4-6(8)2-3-7(5)10-9;/h2-4,10H,9H2,1H3;1H", "smiles": "Cl.ClC1=CC=C(NN)C(=C1)C"}, {"compound_id": 3429298, "pref_name": "2-((PHENYLIMINO)METHYL)PHENOL", "inchikey": "QIYHCQVVYSSDTI-GXDHUFHOSA-N", "inchi": "InChI=1S/C13H11NO/c15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h1-10,15H/b14-10+", "smiles": "Oc1ccccc1\\C=N\\c2ccccc2"}, {"compound_id": 3197639, "pref_name": "(S)-1-[N-[1-(ETHOXYCARBONYL)-3-PHENYLPROPYL]-L-ALANYL]-L-PROLINE MALEATE", "inchikey": "GBXSMTUPTTWBMN-UAGQMJEPSA-N", "inchi": "InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16+,17-/m0/s1", "smiles": "CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(O)=O.OC(=O)C=C/C(O)=O"}, {"compound_id": 3444050, "pref_name": "4',7-DIALLYLOXY-5-HYDROXYGENISTEIN", "inchikey": "ZYIRKGFBHLSXRQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H18O5/c1-3-9-24-15-7-5-14(6-8-15)17-13-26-19-12-16(25-10-4-2)11-18(22)20(19)21(17)23/h3-8,11-13,22H,1-2,9-10H2", "smiles": "Oc1cc(OCC=C)cc2OC=C(C(=O)c12)c3ccc(OCC=C)cc3"}, {"compound_id": 3428397, "pref_name": "(Z)-METHYL 5-((3-BUTYL-5-((2-BUTYL-1-(4-(METHOXYCARBONYL)BENZYL)-1H-IMIDAZOL-5-YL)METHYLENE)-2,4-DIOXOIMIDAZOLIDIN-1-YL)METHYL)THIOPHENE-2-CARBOXYLATE ", "inchikey": "HJBMQFGLONEPCK-UQQQWYQISA-N", "inchi": "InChI=1S/C31H36N4O6S/c1-5-7-9-27-32-18-23(34(27)19-21-10-12-22(13-11-21)29(37)40-3)17-25-28(36)33(16-8-6-2)31(39)35(25)20-24-14-15-26(42-24)30(38)41-4/h10-15,17-18H,5-9,16,19-20H2,1-4H3/b25-17-", "smiles": "CCCCN1C(=O)N(Cc2ccc(s2)C(=O)OC)\\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\\C1=O"}, {"compound_id": 3442432, "pref_name": "DIDECYLDIMETHYLPHOSPHONIUM CHLORIDE", "inchikey": "WUZCDFBPIXZGSA-UHFFFAOYSA-M", "inchi": "InChI=1S/C22H48P.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1", "smiles": "[Cl-].CCCCCCCCCC[P+](C)(C)CCCCCCCCCC"}, {"compound_id": 2128078, "pref_name": "ROLAPITANT", "inchikey": "FIVSJYGQAIEMOC-ZGNKEGEESA-N", "inchi": "InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1", "smiles": "C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1"}, {"compound_id": 3439942, "pref_name": "3-{5-[4-[4-(4-METHOXY-PHENYL)-PIPERAZIN-1-YL]-6-(QUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-ONE", "inchikey": "QCBLZKOIDYNLPR-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H26N8O5S/c1-44-24-13-11-23(12-14-24)41-16-18-42(19-17-41)31-36-32(46-27-10-4-7-21-8-5-15-35-28(21)27)38-33(37-31)48-34-40-39-29(47-34)25-20-22-6-2-3-9-26(22)45-30(25)43/h2-15,20H,16-19H2,1H3", "smiles": "COc1ccc(cc1)N2CCN(CC2)c3nc(Oc4cccc5cccnc45)nc(Sc6oc(nn6)C7=Cc8ccccc8OC7=O)n3"}, {"compound_id": 3262206, "pref_name": "4-OXO-1-PENTYL-6-(PROPAN-2-YL)-N-(TRICYCLO[3.3.1.1~3,7~]DECAN-1-YL)-1,4-DIHYDROQUINOLINE-3-CARBOXAMIDE", "inchikey": "KUMKLUDNETVLDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H38N2O2/c1-4-5-6-9-30-17-24(26(31)23-13-22(18(2)3)7-8-25(23)30)27(32)29-28-14-19-10-20(15-28)12-21(11-19)16-28/h7-8,13,17-21H,4-6,9-12,14-16H2,1-3H3,(H,29,32)", "smiles": "CCCCCN1C=C(C(=O)C2=C1C=CC(=C2)C(C)C)C(=O)NC34CC5CC(C3)CC(C5)C4"}, {"compound_id": 3437512, "pref_name": "3-(N-(4-(2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)PHENYL)-1-CARBOXYFORMAMIDO)PENTANOIC ACID", "inchikey": "FSLOOOOENSTQRF-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H43N3O12/c1-6-21(19-26(38)39)36(29(41)30(42)43)22-14-12-20(13-15-22)18-23(35-32(45)48-33(2,3)4)28(40)34-16-7-8-17-47-25-11-9-10-24(37)27(25)31(44)46-5/h9-15,21,23,37H,6-8,16-19H2,1-5H3,(H,34,40)(H,35,45)(H,38,39)(H,42,43)", "smiles": "CCC(CC(=O)O)N(C(=O)C(=O)O)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1"}, {"compound_id": 3193908, "pref_name": "1-PENTANAMINE, N-BUTYL-", "inchikey": "AMJIVVJFADZSNZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N/c1-3-5-7-9-10-8-6-4-2/h10H,3-9H2,1-2H3", "smiles": "CCCCCNCCCC"}, {"compound_id": 3251689, "pref_name": "1,5-DIHYDROXY-4-NITRO-8-(PHENYLAMINO)ANTHRAQUINONE", "inchikey": "PHLHEYMNKXWDMC-UHFFFAOYSA-N", "inchi": "InChI=1/C20H12N2O6/c23-13-8-6-11(21-10-4-2-1-3-5-10)15-17(13)20(26)16-12(22(27)28)7-9-14(24)18(16)19(15)25/h1-9,21,23-24H", "smiles": "O=C1C=2C(O)=CC=C(C2C(=O)C=3C(O)=CC=C(NC=4C=CC=CC4)C13)[N+](=O)[O-]"}, {"compound_id": 3234911, "pref_name": "2-ETHYLHEXYL 10-ETHYL-4-[[2-[(2-ETHYLHEXYL)OXY]-2-OXOETHYL]THIO]-4-METHYL-7-OXO-8-OXA-3,5-DITHIA-4-STANNATETRADECANOATE", "inchikey": "ACRNSUGLVQJCOM-UHFFFAOYSA-K", "inchi": "InChI=1/3C10H20O2S.CH3.Sn/c3*1-3-5-6-9(4-2)7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3/rC31H60O6S3Sn/c1-8-14-17-26(11-4)20-35-29(32)23-38-41(7,39-24-30(33)36-21-27(12-5)18-15-9-2)40-25-31(34)37-22-28(13-6)19-16-10-3/h26-28H,8-25H2,1-7H3", "smiles": "O=C(OCC(CC)CCCC)CS[Sn](SCC(=O)OCC(CC)CCCC)(SCC(=O)OCC(CC)CCCC)C"}, {"compound_id": 3456332, "pref_name": "(E)-(4,5-DIHYDROISOXAZOL-3-YL)(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)METHANONE O-METHYL OXIME", "inchikey": "FFGZDIZABIWTSP-LSDHQDQOSA-N", "inchi": "InChI=1S/C20H22N2O3/c1-14-8-9-15(2)19(12-14)24-13-16-6-4-5-7-17(16)20(22-23-3)18-10-11-25-21-18/h4-9,12H,10-11,13H2,1-3H3/b22-20+", "smiles": "CO\\N=C(\\C1=NOCC1)/c2ccccc2COc3cc(C)ccc3C"}, {"compound_id": 3444203, "pref_name": "(S-CIS)-(E)-3-METHYL-4-((E)-(2-NITROBENZYLIDENE)HYDRAZONO)-2,6-DIPHENYLPIPERIDINE", "inchikey": "BCDBRIKLZWOIIR-JZOYLDNOSA-N", "inchi": "InChI=1S/C25H24N4O2/c1-18-22(28-26-17-21-14-8-9-15-24(21)29(30)31)16-23(19-10-4-2-5-11-19)27-25(18)20-12-6-3-7-13-20/h2-15,17-18,23,25,27H,16H2,1H3/b26-17+,28-22+", "smiles": "CC1C(NC(C/C/1=N\\N=C\\c2ccccc2[N+](=O)[O-])c3ccccc3)c4ccccc4"}, {"compound_id": 3206853, "pref_name": "1,3-DIOXANE-4-ACETIC ACID, 6-(CYANOMETHYL)-2,2-DIMETHYL-, 1,1-DIMETHYLETHYL ESTER, (4R,6R)-", "inchikey": "DPNRMEJBKMQHMC-GHMZBOCLSA-N", "inchi": "InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6,8-9H2,1-5H3/t10-,11-/m1/s1", "smiles": "CC(C)(C)OC(=O)C[C@H]1C[C@@H](CC#N)OC(C)(C)O1"}, {"compound_id": 3450917, "pref_name": "3-METHYL-5-(2-PYRIDYL)-1,2,4-THIADIAZOLE", "inchikey": "XAQDISPFBYSXFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7N3S/c1-6-10-8(12-11-6)7-4-2-3-5-9-7/h2-5H,1H3", "smiles": "Cc1nsc(n1)c2ccccn2"}, {"compound_id": 3237455, "pref_name": "DIBENZYL PHTHALATE", "inchikey": "UCVPKAZCQPRWAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2", "smiles": "O=C(OCc1ccccc1)c1c(cccc1)C(=O)OCc1ccccc1"}, {"compound_id": 3204758, "pref_name": "UNDEC-10-ENYL PROPIONATE", "inchikey": "MVNIQZNNNMCYJX-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-16-14(15)4-2/h3H,1,4-13H2,2H3", "smiles": "O=C(OCCCCCCCCCC=C)CC"}, {"compound_id": 3199343, "pref_name": "4-HYDROXYDECENAL", "inchikey": "HDQZDHGXJUBNIK-SOFGYWHQSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-3-4-5-7-10(12)8-6-9-11/h6,8-10,12H,2-5,7H2,1H3/b8-6+", "smiles": "[H]C(C=O)=C([H])C(O)CCCCCC"}, {"compound_id": 3249145, "pref_name": "N-METHYL-N-BENZYLTETRADECANAMINE", "inchikey": "LMODWEIPOHHCCQ-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCCCCN(C)CC1=CC=CC=C1"}, {"compound_id": 3230003, "pref_name": "3-PYRIDYLMETHYL ISOTHIOCYANATE", "inchikey": "BDSYDRBQHFQOQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6N2S/c10-6-9-5-7-2-1-3-8-4-7/h1-4H,5H2", "smiles": "S=C=NCc1cccnc1"}, {"compound_id": 3435632, "pref_name": "3-{[[BIS-(2-ETHOXY-ETHOXY)-PHOSPHORYL]-(2-FLUORO-PHENYL)-METHYL]-AMINO}-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID 2-PHENOXY-ETHYL ESTER", "inchikey": "CEJZIJWDLSAISU-SOYKGTTHSA-N", "inchi": "InChI=1S/C28H36FN2O8PS/c1-4-34-15-19-38-40(33,39-20-16-35-5-2)26(23-13-9-10-14-25(23)29)31-27(41-3)24(21-30)28(32)37-18-17-36-22-11-7-6-8-12-22/h6-14,26,31H,4-5,15-20H2,1-3H3/b27-24+", "smiles": "CCOCCOP(=O)(OCCOCC)C(N\\C(=C(\\C#N)/C(=O)OCCOc1ccccc1)\\SC)c2ccccc2F"}, {"compound_id": 3229129, "pref_name": "BENZO[A]PERYLENE", "inchikey": "JDPBLCQVGZLACA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H14/c1-2-10-18-16(6-1)14-17-9-5-12-20-19-11-3-7-15-8-4-13-21(22(15)19)24(18)23(17)20/h1-14H", "smiles": "c1ccc2c(c1)cc3cccc4c5cccc6cccc(c56)c2c34"}, {"compound_id": 3216345, "pref_name": "4-[[4-(DIPHENYLMETHYL)PIPERAZIN-1-YL]METHYL]-N-METHYLBENZENE-1,2-DIAMINE", "inchikey": "ZBKAXLRWIUXFRC-UHFFFAOYSA-N", "inchi": "InChI=1/C25H30N4/c1-27-24-13-12-20(18-23(24)26)19-28-14-16-29(17-15-28)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25,27H,14-17,19,26H2,1H3", "smiles": "NC1=CC(=CC=C1NC)CN2CCN(CC2)C(C=3C=CC=CC3)C=4C=CC=CC4"}, {"compound_id": 3248287, "pref_name": "CYCLAFURAMID", "inchikey": "OYRIKLVYHTWHCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19NO2/c1-9-8-12(10(2)16-9)13(15)14-11-6-4-3-5-7-11/h8,11H,3-7H2,1-2H3,(H,14,15)", "smiles": "Cc1cc(C(=O)NC2CCCCC2)c(C)o1"}, {"compound_id": 3451544, "pref_name": "3-(4-FLUOROPHENYL)-2-((2-ETHOXYPHENYLIMINO)METHYL)-6-IODOQUINAZOLIN-4(3H)-ONE", "inchikey": "RJPIFMNJVJFXCU-VULFUBBASA-N", "inchi": "InChI=1S/C23H17FIN3O2/c1-2-30-21-6-4-3-5-20(21)26-14-22-27-19-12-9-16(25)13-18(19)23(29)28(22)17-10-7-15(24)8-11-17/h3-14H,2H2,1H3/b26-14+", "smiles": "CCOc1ccccc1\\N=C\\C2=Nc3ccc(I)cc3C(=O)N2c4ccc(F)cc4"}, {"compound_id": 3237624, "pref_name": "4-FLUOROIODOBENZENE", "inchikey": "KGNQDBQYEBMPFZ-UHFFFAOYSA-N", "inchi": "InChI=1/C6H4FI/c7-5-1-3-6(8)4-2-5/h1-4H", "smiles": "FC1=CC=C(I)C=C1"}, {"compound_id": 3248806, "pref_name": "C15 ALKYL DIMETHYL BETAINE", "inchikey": "UGHNQYOFVHICLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2,3)18-19(21)22/h4-18H2,1-3H3", "smiles": "[O-]C(C[N+](C)(C)CCCCCCCCCCCCCCC)=O"}, {"compound_id": 3210866, "pref_name": "C.I. 70500", "inchikey": "KQXAEVNNCQHYTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H14N2O2/c34-30-20-7-3-1-5-15(20)16-13-14-24-26-17(9-11-22(30)25(16)26)19-10-12-23-27-28(32-33(24)29(19)27)18-6-2-4-8-21(18)31(23)35/h1-14H", "smiles": "O=c1c2ccc3c4c2c(nn4c2ccc4c5c(cccc5)c(=O)c5ccc3c2c45)c2ccccc12"}, {"compound_id": 3448690, "pref_name": "(E)-1-(4-METHYLBENZYL)-N-((5-NITROFURAN-2-YL)METHYLENE)-1H-BENZO[D]IMIDAZOL-2-AMINE", "inchikey": "NONDSDFGGRCKQN-CIAFOILYSA-N", "inchi": "InChI=1S/C20H16N4O3/c1-14-6-8-15(9-7-14)13-23-18-5-3-2-4-17(18)22-20(23)21-12-16-10-11-19(27-16)24(25)26/h2-12H,13H2,1H3/b21-12+", "smiles": "Cc1ccc(Cn2c(\\N=C\\c3oc(cc3)[N+](=O)[O-])nc4ccccc24)cc1"}, {"compound_id": 3236135, "pref_name": "L-GULOSE", "inchikey": "GZCGUPFRVQAUEE-JGWLITMVSA-N", "inchi": "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2", "smiles": "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O"}, {"compound_id": 3459098, "pref_name": "2-(2-OXO-5-(5'-FLUORO-2'-METHOXYBIPHENYL-3-YL)-1,3,4-OXADIAZOL-3(2H)-YL)ETHYL 4-FLUORO-BENZENESULFONATE", "inchikey": "GBSCVZUTECBZQK-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H18F2N2O6S/c1-31-21-10-7-18(25)14-20(21)15-3-2-4-16(13-15)22-26-27(23(28)33-22)11-12-32-34(29,30)19-8-5-17(24)6-9-19/h2-10,13-14H,11-12H2,1H3", "smiles": "COc1ccc(F)cc1c2cccc(c2)C3=NN(CCOS(=O)(=O)c4ccc(F)cc4)C(=O)O3"}, {"compound_id": 3254964, "pref_name": "PYRAZINE, 2,5-DIETHYL-", "inchikey": "WAVOLMBVDCRBGR-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3", "smiles": "CCc1cnc(CC)cn1"}, {"compound_id": 3429344, "pref_name": "2-[4-(4'-CHLORO-4-PROPYLCARBAMOYLBIPHENYL-2-YLMETHOXY)-2-FLUOROPHENYL]-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ", "inchikey": "CBCPHZVXQVWPLO-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H35ClFN3O4/c1-2-18-40-36(43)24-10-15-30(23-8-12-27(38)13-9-23)26(19-24)22-46-29-14-16-31(32(39)21-29)35-41-33-20-25(37(44)45)11-17-34(33)42(35)28-6-4-3-5-7-28/h8-17,19-21,28H,2-7,18,22H2,1H3,(H,40,43)(H,44,45)", "smiles": "CCCNC(=O)c1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6"}, {"compound_id": 3193868, "pref_name": "N,N-DIMETHYLBUTYLAMINE", "inchikey": "DJEQZVQFEPKLOY-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3", "smiles": "CCCCN(C)C"}, {"compound_id": 3227332, "pref_name": "ETHYL 3-ACETYL-2,5-DIHYDRO-4-HYDROXY-5-OXO-2-(2-OXOPROPYL)-2-FUROATE", "inchikey": "ZWNGEJXPRFXVOE-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O7/c1-4-18-11(17)12(5-6(2)13)8(7(3)14)9(15)10(16)19-12/h15H,4-5H2,1-3H3", "smiles": "O=C1OC(C(=O)OCC)(C(C(=O)C)=C1O)CC(=O)C"}, {"compound_id": 3442590, "pref_name": "(2-BENZYL-6-CHLORO-1,1,3-TRIOXO-1,2,3,6-TETRAHYDRO-1LAMBDA*6*-CYCLOPENTA[1,2,4]THIADIAZIN-4-YL)-ACETONITRILE", "inchikey": "VYISCNLLIUHZKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12ClN3O3S/c16-12-8-13-14(9-12)23(21,22)19(15(20)18(13)7-6-17)10-11-4-2-1-3-5-11/h1-5,8-9,12H,7,10H2", "smiles": "ClC1C=C2N(CC#N)C(=O)N(Cc3ccccc3)S(=O)(=O)C2=C1"}, {"compound_id": 3456264, "pref_name": "5-((2-NITROPHENOXY)METHYL)-2-PHENYL-7H-[1,3,4]OXADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE", "inchikey": "JEVBKYIXNIYECY-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H11N5O4S/c23-22(24)12-8-4-5-9-13(12)25-10-14-18-16(27)19-17-21(14)20-15(26-17)11-6-2-1-3-7-11/h1-9H,10H2", "smiles": "[O-][N+](=O)c1ccccc1OCC2=NC(=S)N=C3OC(=NN23)c4ccccc4"}, {"compound_id": 3234315, "pref_name": "TRIETHYLTIN CHLORIDE", "inchikey": "PIMYDFDXAUVLON-UHFFFAOYSA-M", "inchi": "InChI=1/3C2H5.ClH.Sn/c3*1-2;;/h3*1H2,2H3;1H;/q;;;;+1/p-1/rC6H15Sn.ClH/c1-4-7(5-2)6-3;/h4-6H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].[Sn+](CC)(CC)CC"}, {"compound_id": 3446814, "pref_name": "DIETHYLENE GLYCOL DIBUTANOATE", "inchikey": "WGNKWSUGROGRKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O5/c1-3-5-11(13)16-9-7-15-8-10-17-12(14)6-4-2/h3-10H2,1-2H3", "smiles": "CCCC(=O)OCCOCCOC(=O)CCC"}, {"compound_id": 3208634, "pref_name": "1-CHLORO-3-FLUORO-2-(TRICHLOROMETHYL)BENZENE", "inchikey": "PNAGDDZKFJHOOK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H3Cl4F/c8-4-2-1-3-5(12)6(4)7(9,10)11/h1-3H", "smiles": "FC1=CC=CC(Cl)=C1C(Cl)(Cl)Cl"}, {"compound_id": 3427301, "pref_name": "(2R,3R,4S,5R)-2-[6-(2,4-DICHLORO-BENZYLSULFANYL)-PURIN-9-YL]-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL ", "inchikey": "SOBIQASFWVQIRM-LSCFUAHRSA-N", "inchi": "InChI=1S/C17H16Cl2N4O4S/c18-9-2-1-8(10(19)3-9)5-28-16-12-15(20-6-21-16)23(7-22-12)17-14(26)13(25)11(4-24)27-17/h1-3,6-7,11,13-14,17,24-26H,4-5H2/t11-,13-,14-,17-/m1/s1", "smiles": "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(Cl)cc4Cl)ncnc23"}, {"compound_id": 3250331, "pref_name": "2-(2-CARBOXYVINYL)BENZOIC ACID", "inchikey": "SCWPNMHQRGNQHH-AATRIKPKSA-N", "inchi": "InChI=1/C10H8O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)(H,13,14)", "smiles": "O=C(O)C=CC=1C=CC=CC1C(=O)O"}, {"compound_id": 3259545, "pref_name": "(2R-TRANS)-2-(3,4-BIS(PHENYLMETHOXY)PHENYL)-3-(HEPTYLOXY)-3,4-DIHYDRO-5,7-BIS(PHENYLMETHOXY)-2H-1-BENZOPYRAN", "inchikey": "FDZJWZTYRZQMOG-LOYCUKJKSA-N", "inchi": "InChI=1S/C50H52O6/c1-2-3-4-5-18-29-51-49-33-44-46(54-36-40-23-14-8-15-24-40)31-43(52-34-38-19-10-6-11-20-38)32-47(44)56-50(49)42-27-28-45(53-35-39-21-12-7-13-22-39)48(30-42)55-37-41-25-16-9-17-26-41/h6-17,19-28,30-32,49-50H,2-5,18,29,33-37H2,1H3/t49-,50+/m1/s1", "smiles": "CCCCCCCOC1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2OC1c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1"}, {"compound_id": 3456499, "pref_name": "2-(2-ISOPROPYL-5-METHYLPHENOXY)-N-(5-(4-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE", "inchikey": "PCUMQMVWSNJDHR-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24N4O4S/c1-13(2)17-10-5-14(3)11-18(17)29-12-19(27)23-22(31)24-21-26-25-20(30-21)15-6-8-16(28-4)9-7-15/h5-11,13H,12H2,1-4H3,(H2,23,24,26,27,31)", "smiles": "COc1ccc(cc1)c2oc(NC(=S)NC(=O)COc3cc(C)ccc3C(C)C)nn2"}, {"compound_id": 3202814, "pref_name": "8-[[3,3'-DIMETHYL-4'-[[4-[[(P-TOLYL)SULPHONYL]OXY]PHENYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]-7-HYDROXYNAPHTHALENE-1,3-DISULPHONIC ACID", "inchikey": "SIGHAVOYMKYMPO-UHFFFAOYSA-N", "inchi": "InChI=1/C37H30N4O10S3/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48)", "smiles": "Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N=Nc3ccc(cc3C)c6ccc(N=Nc4c5c(ccc4O)cc(cc5S(O)(=O)=O)S(O)(=O)=O)c(C)c6"}, {"compound_id": 3434190, "pref_name": "3-((4-BROMO-3-METHYL-1-(2,2,2-TRIFLUOROETHYL)-1H-PYRAZOL-5-YL)METHYLTHIO)-5,5-DIMETHYL-4,5-DIHYDROISOXAZOLE", "inchikey": "UDKUXLYPQBRNHD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15BrF3N3OS/c1-7-10(13)8(19(17-7)6-12(14,15)16)5-21-9-4-11(2,3)20-18-9/h4-6H2,1-3H3", "smiles": "Cc1nn(CC(F)(F)F)c(CSC2=NOC(C)(C)C2)c1Br"}, {"compound_id": 3193096, "pref_name": "A-[1-[(3,3-DI-3-THIENYLALLYL)AMINO]ETHYL]BENZYL ALCOHOL HYDROCHLORIDE", "inchikey": "BRPBPTNOXZNOML-UHFFFAOYSA-N", "inchi": "InChI=1/C20H21NOS2.ClH/c1-15(20(22)16-5-3-2-4-6-16)21-10-7-19(17-8-11-23-13-17)18-9-12-24-14-18;/h2-9,11-15,20-22H,10H2,1H3;1H", "smiles": "Cl.CC(NCC=C(c1ccsc1)c2ccsc2)C(O)c3ccccc3"}, {"compound_id": 2323788, "pref_name": "BMS-707035", "inchikey": "VNIWZCGZPBJWBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)", "smiles": "Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O"}, {"compound_id": 3458792, "pref_name": "2-(2-(TRIFLUOROMETHYL)BENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-1,3,4-OXADIAZOLE", "inchikey": "JGTYTAFMTRFBBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14F3N3O3S2/c1-9(2)12-7-26-14(20-12)13-21-22-15(25-13)27(23,24)8-10-5-3-4-6-11(10)16(17,18)19/h3-7,9H,8H2,1-2H3", "smiles": "CC(C)c1csc(n1)c2oc(nn2)S(=O)(=O)Cc3ccccc3C(F)(F)F"}, {"compound_id": 3456581, "pref_name": "N-(5-(4-IODOPHENYL)-1,3,4-THIADIAZOL-2-YL)-2,6-DIMETHOXYBENZAMIDE", "inchikey": "FGUWFAJEAITMOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H14IN3O3S/c1-23-12-4-3-5-13(24-2)14(12)15(22)19-17-21-20-16(25-17)10-6-8-11(18)9-7-10/h3-9H,1-2H3,(H,19,21,22)", "smiles": "COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccc(I)cc3"}, {"compound_id": 3203203, "pref_name": "DIMETHYL 4-DIMETHYLAMINOPHTHALATE", "inchikey": "IQMSCTLQIWAFDD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15NO4/c1-13(2)8-5-6-9(11(14)16-3)10(7-8)12(15)17-4/h5-7H,1-4H3", "smiles": "COC(=O)c1c(cc(cc1)N(C)C)C(=O)OC"}, {"compound_id": 2126288, "pref_name": "CLOMIPRAMINE", "inchikey": "GDLIGKIOYRNHDA-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3", "smiles": "CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21"}, {"compound_id": 3218848, "pref_name": "SODIUM 3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-HYDROXYBENZENESULPHONATE", "inchikey": "NGDUADGCPAWJIG-UHFFFAOYSA-M", "inchi": "InChI=1/C16H14N4O5S.Na/c1-10-15(16(22)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(26(23,24)25)7-8-14(13)21;/h2-9,15,21H,1H3,(H,23,24,25);/q;+1/p-1", "smiles": "[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2O)S(=O)(=O)[O-])C=3C=CC=CC3"}, {"compound_id": 3231530, "pref_name": "C9 ALCOHOL, PREDOMINATELY LINEAR, 3 EO", "inchikey": "IARJEKFKATUDNM-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H32O4/c1-2-3-4-5-6-7-8-10-17-12-14-19-15-13-18-11-9-16/h16H,2-15H2,1H3", "smiles": "CCCCCCCCCOCCOCCOCCO"}, {"compound_id": 3224119, "pref_name": "EDOGESTRONE", "inchikey": "UOYMGHSCINLOBK-BAJLYXPQSA-N", "inchi": "InChI=1S/C26H38O5/c1-16-14-19-20(23(4)10-11-25(15-22(16)23)29-12-13-30-25)6-8-24(5)21(19)7-9-26(24,17(2)27)31-18(3)28/h19-21H,6-15H2,1-5H3/t19-,20+,21+,23-,24+,26-/m1/s1", "smiles": "CC(=O)O[C@]1(CC[C@H]2[C@@H]3CC(=C4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5)C)C(C)=O"}, {"compound_id": 3207291, "pref_name": "AMINOQUINURIDE", "inchikey": "HOUSDILKOJMENG-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)", "smiles": "Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1"}, {"compound_id": 3427706, "pref_name": "(R)-2-MERCAPTO-3-PHENYLPROPANOIC ACID ", "inchikey": "HGIOOMCLOWLFTJ-MRVPVSSYSA-N", "inchi": "InChI=1S/C9H10O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,10,11)/t8-/m1/s1", "smiles": "OC(=O)[C@H](S)Cc1ccccc1"}, {"compound_id": 3248174, "pref_name": "1,1,3,3-TETRAETHOXY-1,3-DIMETHYLDISILOXANE", "inchikey": "OPHLEQJKSDAYRR-UHFFFAOYSA-N", "inchi": "InChI=1/C10H26O5Si2/c1-7-11-16(5,12-8-2)15-17(6,13-9-3)14-10-4/h7-10H2,1-6H3", "smiles": "O(CC)[Si](OCC)(O[Si](OCC)(OCC)C)C"}, {"compound_id": 3223332, "pref_name": "3-METHYLTHIOPROPIONIC\u00c2\u00a0ACID", "inchikey": "CAOMCZAIALVUPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)", "smiles": "CSCCC(O)=O"}, {"compound_id": 3197901, "pref_name": "BENZENESULFONIC ACID, 2-[BIS[4-[ETHYL[(3-SULFOPHENYL)METHYL]AMINO]PHENYL]METHYL]-", "inchikey": "QNOYBCOEQMOHFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H38N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24,37H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)", "smiles": "[Na+].[Na+].CCN(Cc1cccc(c1)[S]([O-])(=O)=O)c2ccc(cc2)[C+](c3ccc(cc3)N(CC)Cc4cccc(c4)[S]([O-])(=O)=O)c5ccccc5[S]([O-])(=O)=O"}, {"compound_id": 2323853, "pref_name": "BLARCAMESINE HYDROCHLORIDE", "inchikey": "FEQOLYDPQKHFTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23NO.ClH/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18H,13-15H2,1-2H3;1H", "smiles": "CN(C)CC1CCOC1(c1ccccc1)c1ccccc1.Cl"}, {"compound_id": 3449067, "pref_name": "REL-(1R,6R)-3-(2-METHYL-4-(METHYLSULFONYL)BENZOYL)BICYCLO[4.1.0]HEPTANE-2,4-DIONE", "inchikey": "JOHHGTSBPZEHQQ-CWCJDUIQSA-N", "inchi": "InChI=1S/C16H16O5S/c1-8-5-10(22(2,20)21)3-4-11(8)15(18)14-13(17)7-9-6-12(9)16(14)19/h3-5,9,12,14H,6-7H2,1-2H3/t9-,12-,14?/m1/s1", "smiles": "Cc1cc(ccc1C(=O)C2C(=O)C[C@H]3C[C@H]3C2=O)S(=O)(=O)C"}, {"compound_id": 3240522, "pref_name": "1-ANTHRYLAMINE", "inchikey": "YUENFNPLGJCNRB-UHFFFAOYSA-N", "inchi": "InChI=1/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2", "smiles": "NC1=CC=CC2=CC=3C=CC=CC3C=C12"}, {"compound_id": 3250222, "pref_name": "PYRICARBATE", "inchikey": "YEKQSSHBERGOJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)", "smiles": "CNC(=O)OCc1cccc(COC(=O)NC)n1"}, {"compound_id": 3433189, "pref_name": "1-(DIMETHOXYPHOSPHORYL)ETHYL 2-(2,3-DICHLOROPHENOXY)ACETATE", "inchikey": "NIWPEXFGHCNURT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15Cl2O6P/c1-8(21(16,17-2)18-3)20-11(15)7-19-10-6-4-5-9(13)12(10)14/h4-6,8H,7H2,1-3H3", "smiles": "COP(=O)(OC)C(C)OC(=O)COc1cccc(Cl)c1Cl"}, {"compound_id": 3252593, "pref_name": "TETRAMETHYLLEAD", "inchikey": "XOOGZRUBTYCLHG-UHFFFAOYSA-N", "inchi": "InChI=1/4CH3.Pb/h4*1H3;/rC4H12Pb/c1-5(2,3)4/h1-4H3", "smiles": "C[Pb](C)(C)C"}, {"compound_id": 3217409, "pref_name": "UNDECA-1,5-DIEN-4-OL", "inchikey": "XPHXCGYGEZUXRT-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-3-5-6-7-8-10-11(12)9-4-2/h4,8,10-12H,2-3,5-7,9H2,1H3", "smiles": "OC(C=CCCCCC)CC=C"}, {"compound_id": 3444815, "pref_name": "ETHYL 3-((4-BROMOPHENETHYL)(3-HYDROXY-4-METHOXYBENZYL)AMINO)PROPANOATE", "inchikey": "MNDISTDFVRRLCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H26BrNO4/c1-3-27-21(25)11-13-23(12-10-16-4-7-18(22)8-5-16)15-17-6-9-20(26-2)19(24)14-17/h4-9,14,24H,3,10-13,15H2,1-2H3", "smiles": "CCOC(=O)CCN(CCc1ccc(Br)cc1)Cc2ccc(OC)c(O)c2"}, {"compound_id": 3211664, "pref_name": "10-AMINO-6-DECENOIC ACID", "inchikey": "NDDUYOXATAJKPC-UHFFFAOYSA-N", "inchi": "InChI=1/C10H19NO2/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1,3H,2,4-9,11H2,(H,12,13)", "smiles": "O=C(O)CCCCC=CCCCN"}, {"compound_id": 3459391, "pref_name": "11-CHLORO-5-METHYL-6A,10A-DIHYDRO-5H-INDOLO[2,3-B]QUINOLINE", "inchikey": "ISAFYJXAINRECA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN2/c1-19-13-9-5-3-7-11(13)15(17)14-10-6-2-4-8-12(10)18-16(14)19/h2-10,12H,1H3", "smiles": "CN1C2=NC3C=CC=CC3C2=C(Cl)c4ccccc14"}, {"compound_id": 3199484, "pref_name": "2-THIOPHENECARBOXYLIC ACID, 3-[1,4-DIOXASPIRO[4.5]DEC-8-YL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO]-5-IODO-, METHYL ESTER", "inchikey": "SFCSESWOFLHNMP-SHTZXODSSA-N", "inchi": "InChI=1S/C22H30INO5S/c1-14-3-5-15(6-4-14)20(25)24(17-13-18(23)30-19(17)21(26)27-2)16-7-9-22(10-8-16)28-11-12-29-22/h13-16H,3-12H2,1-2H3/t14-,15-", "smiles": "COC(=O)c1sc(I)cc1N(C1CCC2(CC1)OCCO2)C(=O)[C@H]1CC[C@H](C)CC1"}, {"compound_id": 3253160, "pref_name": "FLUOROTRIHEXYLSTANNANE", "inchikey": "VIQZOBIMPYFTNZ-UHFFFAOYSA-M", "inchi": "InChI=1/3C6H13.FH.Sn/c3*1-3-5-6-4-2;;/h3*1,3-6H2,2H3;1H;/q;;;;+1/p-1/rC18H39FSn/c1-4-7-10-13-16-20(19,17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3", "smiles": "F[Sn](CCCCCC)(CCCCCC)CCCCCC"}, {"compound_id": 3454894, "pref_name": "ISOPROPYL 3-(2,5-DIMETHYLPHENYLCARBAMOYL)-5,6-DIMETHYLPYRAZINE-2-CARBOXYLATE", "inchikey": "UQUKBBSXPZZXOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H23N3O3/c1-10(2)25-19(24)17-16(20-13(5)14(6)21-17)18(23)22-15-9-11(3)7-8-12(15)4/h7-10H,1-6H3,(H,22,23)", "smiles": "CC(C)OC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C"}, {"compound_id": 3195719, "pref_name": "PIPROTAL", "inchikey": "XNRCGJVOJYKMSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H40O8/c1-3-5-9-25-11-13-27-15-17-29-24(21-7-8-22-23(19-21)32-20-31-22)30-18-16-28-14-12-26-10-6-4-2/h7-8,19,24H,3-6,9-18,20H2,1-2H3", "smiles": "CCCCOCCOCCOC(OCCOCCOCCCC)c1ccc2OCOc2c1"}, {"compound_id": 3225523, "pref_name": "ETHYL DIMETHYL STEARYL AMMONIUM BROMIDE", "inchikey": "WUUOYCPDGWDPRO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H48N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2/h5-22H2,1-4H3/q+1", "smiles": "[Br-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CC"}, {"compound_id": 3219784, "pref_name": "GEMCADIOL", "inchikey": "DJKWDKJYFYUEBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O2/c1-13(2,11-15)9-7-5-6-8-10-14(3,4)12-16/h15-16H,5-12H2,1-4H3", "smiles": "CC(C)(CO)CCCCCCC(C)(C)CO"}, {"compound_id": 3194098, "pref_name": "1,1'-[(DIMETHYLPROPANE-1,3-DIYL)BIS(OXY)]BIS(2,3-EPOXYPROPANE)", "inchikey": "IFMZOBOURYRZRO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O4/c1-11(2,15-8-10-7-14-10)3-4-12-5-9-6-13-9/h9-10H,3-8H2,1-2H3", "smiles": "O(CCC(OCC1OC1)(C)C)CC2OC2"}, {"compound_id": 3447837, "pref_name": "1-TERT-BUTYL-3-((3,4-DIMETHOXYPHENYL)(HYDROXY)METHYLENE)PYRROLIDINE-2,4-DIONE", "inchikey": "QSWBJIDTHPYIFU-PFONDFGASA-N", "inchi": "InChI=1S/C17H21NO5/c1-17(2,3)18-9-11(19)14(16(18)21)15(20)10-6-7-12(22-4)13(8-10)23-5/h6-8,20H,9H2,1-5H3/b15-14-", "smiles": "COc1ccc(cc1OC)\\C(=C\\2/C(=O)CN(C2=O)C(C)(C)C)\\O"}, {"compound_id": 3237349, "pref_name": "DISODIUM 1-PHENYL-3-[[4-[(2-PYRIMIDINYLAMINO)SULPHONYL]PHENYL]AMINO]PROPANE-1,3-DISULPHONATE", "inchikey": "CVEFAXSOHINGPV-UHFFFAOYSA-L", "inchi": "InChI=1/C19H20N4O8S3.2Na/c24-32(25,23-19-20-11-4-12-21-19)16-9-7-15(8-10-16)22-18(34(29,30)31)13-17(33(26,27)28)14-5-2-1-3-6-14;;/h1-12,17-18,22H,13H2,(H,20,21,23)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C(NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2)CC(C=3C=CC=CC3)S(=O)(=O)[O-]"}, {"compound_id": 3216335, "pref_name": "BIS[2-(2-BUTOXYETHOXY)ETHYL] ADIPATE", "inchikey": "SCABKEBYDRTODC-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O8/c1-3-5-11-25-13-15-27-17-19-29-21(23)9-7-8-10-22(24)30-20-18-28-16-14-26-12-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC"}, {"compound_id": 3242820, "pref_name": "2,2,3,3-TETRAFLUOROPROPYL ACRYLATE", "inchikey": "VHJHZYSXJKREEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6F4O2/c1-2-4(11)12-3-6(9,10)5(7)8/h2,5H,1,3H2", "smiles": "FC(F)C(F)(F)COC(=O)C=C"}, {"compound_id": 3444222, "pref_name": "(S)-TERT-BUTYL 3-(1H-INDOL-3-YL)-1-OXO-1-(THIAZOL-2-YLAMINO)PROPAN-2-YLCARBAMATE", "inchikey": "ZGVCTXNWGZWDET-HNNXBMFYSA-N", "inchi": "InChI=1S/C19H22N4O3S/c1-19(2,3)26-18(25)22-15(16(24)23-17-20-8-9-27-17)10-12-11-21-14-7-5-4-6-13(12)14/h4-9,11,15,21H,10H2,1-3H3,(H,22,25)(H,20,23,24)/t15-/m0/s1", "smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc3nccs3"}, {"compound_id": 3217941, "pref_name": "N-(5-METHYL-3-HEPTANYLIDENE)HYDROXYLAMINE", "inchikey": "CBVWMGCJNPPAAR-UHFFFAOYSA-N", "inchi": "InChI=1/C8H17NO/c1-4-7(3)6-8(5-2)9-10/h7,10H,4-6H2,1-3H3", "smiles": "CCC(C)CC(CC)=NO"}, {"compound_id": 3247710, "pref_name": "2-METHYLUNDECANAL", "inchikey": "NFAVNWJJYQAGNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3", "smiles": "CCCCCCCCCC(C)C=O"}, {"compound_id": 3213223, "pref_name": "TRISODIUM ORTHOPHOSPHATE", "inchikey": "RYFMWSXOAZQYPI-UHFFFAOYSA-K", "inchi": "InChI=1S/3Na.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3", "smiles": "[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O"}, {"compound_id": 3431820, "pref_name": "PHENYLACETALDEHYDE", "inchikey": "DTUQWGWMVIHBKE-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2", "smiles": "O=CCc1ccccc1"}, {"compound_id": 3199359, "pref_name": "4-(HEXYLOXY)PHENYL (S)-4'-(2-METHYLBUTYL)(1,1'-BIPHENYL)-4-CARBOXYLATE", "inchikey": "OBIDYWBGFBESTE-QHCPKHFHSA-N", "inchi": "InChI=1S/C30H36O3/c1-4-6-7-11-20-32-33-30(31)27-18-19-28(29(22-27)25-12-9-8-10-13-25)26-16-14-24(15-17-26)21-23(3)5-2/h8-10,12-19,22-23H,4-7,11,20-21H2,1-3H3/t23-/m0/s1", "smiles": "CCCCCCOOC(=O)c1ccc(c2ccc(C[C@@H](C)CC)cc2)c(c1)c1ccccc1"}, {"compound_id": 3256768, "pref_name": "ESTAFIATIN", "inchikey": "MFXYIKGJSJSAJT-MRWSCNBVSA-N", "smiles": "C[C@]12[C@H](O1)C[C@@H]3[C@H]2[C@@H]4[C@@H](CCC3=C)C(=C)C(=O)O4"}, {"compound_id": 2320754, "pref_name": "TEDATIOXETINE", "inchikey": "CVASBKDYSQKLSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3", "smiles": "Cc1ccc(Sc2ccccc2C2CCNCC2)cc1"}, {"compound_id": 3220218, "pref_name": "N,N'-DIBUTYLTHIOUREA", "inchikey": "KFFQABQEJATQAT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)", "smiles": "CCCCNC(=S)NCCCC"}, {"compound_id": 3442658, "pref_name": "2-AMINO-4-(2-CHLORO-6-METHOXYQUINOLIN-3-YL)-6-[(4-METHYLPHENYL)SULFANYL]PYRIDINE-3,5-DICARBONITRILE", "inchikey": "GKTRFYCHZAHWRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H16ClN5OS/c1-13-3-6-16(7-4-13)32-24-19(12-27)21(18(11-26)23(28)30-24)17-10-14-9-15(31-2)5-8-20(14)29-22(17)25/h3-10H,1-2H3,(H2,28,30)", "smiles": "COc1ccc2nc(Cl)c(cc2c1)c3c(C#N)c(N)nc(Sc4ccc(C)cc4)c3C#N"}, {"compound_id": 3255069, "pref_name": "2-CHLORO-5-METHYLBENZOIC ACID", "inchikey": "LEBWXJZAWTVKFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7ClO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "Cc1ccc(Cl)c(c1)C([O-])=O"}, {"compound_id": 3237504, "pref_name": "((CHLOROMETHYL)SULPHONYL)BENZENE", "inchikey": "NXAIQSVCXQZNRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClO2S/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5H,6H2", "smiles": "ClCS(=O)(=O)c1ccccc1"}, {"compound_id": 3440710, "pref_name": "3-CHLORO-2-(5-(3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOL-5-YL)-4-METHYLTHIOPHEN-2-YLOXY)-5-(TRIFLUOROMETHYL)PYRIDINE", "inchikey": "HQHMVHDDRNFSHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H12Cl2F4N4OS/c1-9-6-14(31-19-12(22)7-10(8-27-19)20(24,25)26)32-16(9)18-28-17(29-30(18)2)15-11(21)4-3-5-13(15)23/h3-8H,1-2H3", "smiles": "Cc1cc(Oc2ncc(cc2Cl)C(F)(F)F)sc1c3nc(nn3C)c4c(F)cccc4Cl"}, {"compound_id": 3238894, "pref_name": "4-FLUOROPHENYLACETONITRILE", "inchikey": "JHQBLYITVCBGTO-UHFFFAOYSA-N", "inchi": "InChI=1/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2", "smiles": "N#CCC1=CC=C(F)C=C1"}, {"compound_id": 3226586, "pref_name": "OCTACOSYL ACRYLATE", "inchikey": "HJZOFAWRMPYCHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H60O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-31(32)4-2/h4H,2-3,5-30H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3454510, "pref_name": "N-(2-CHLOROPHENYL)-2-(2-CHLOROPHENYLAMINO)-6-OXOCYCLOHEXENYLSULFONAMIDE", "inchikey": "KYGANJZPUAQRSM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16Cl2N2O3S/c19-12-6-1-3-8-14(12)21-16-10-5-11-17(23)18(16)26(24,25)22-15-9-4-2-7-13(15)20/h1-4,6-9,21-22H,5,10-11H2", "smiles": "Clc1ccccc1NC2=C(C(=O)CCC2)S(=O)(=O)Nc3ccccc3Cl"}, {"compound_id": 3232076, "pref_name": "4-BUTYL-4-(HYDROXYMETHYL)-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DIONE", "inchikey": "BZLRLKIDKINDQD-UHFFFAOYSA-N", "inchi": "InChI=1/C20H22N2O4/c1-2-3-13-20(14-23)18(25)21(15-7-5-4-6-8-15)22(19(20)26)16-9-11-17(24)12-10-16/h4-12,23-24H,2-3,13-14H2,1H3", "smiles": "O=C1N(C=2C=CC=CC2)N(C3=CC=C(O)C=C3)C(=O)C1(CO)CCCC"}, {"compound_id": 2123684, "pref_name": "DICLOFENAC", "inchikey": "DCOPUUMXTXDBNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)", "smiles": "O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl"}, {"compound_id": 3254204, "pref_name": "ETHYL P-TOLYLACETATE", "inchikey": "BTRGZBIXPLFVNK-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O2/c1-3-13-11(12)8-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3", "smiles": "CCOC(=O)Cc1ccc(C)cc1"}, {"compound_id": 3432800, "pref_name": "N-(2-CHLOROPHENYL)CINNAMAMIDE", "inchikey": "FKLXMLNUDVRAJG-ZHACJKMWSA-N", "inchi": "InChI=1S/C15H12ClNO/c16-13-8-4-5-9-14(13)17-15(18)11-10-12-6-2-1-3-7-12/h1-11H,(H,17,18)/b11-10+", "smiles": "Clc1ccccc1NC(=O)\\C=C\\c2ccccc2"}, {"compound_id": 3455651, "pref_name": "2-(2,5-DICHLORO-4-(TRIFLUOROMETHOXY)PHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "NMIFYVHULYXPHH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H5Cl2F5N2O2S/c16-6-5-11(26-15(20,21)22)7(17)4-10(6)24-14(25)23-13(27-24)12-8(18)2-1-3-9(12)19/h1-5H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3cc(Cl)c(OC(F)(F)F)cc3Cl"}, {"compound_id": 3199581, "pref_name": "ALICONAZOLE", "inchikey": "WNGFKUOERJDDIY-UHFFFAOYSA-N", "inchi": "InChI=1/C18H13Cl3N2/c19-16-4-1-13(2-5-16)15(11-23-8-7-22-12-23)9-14-3-6-17(20)10-18(14)21/h1-10,12H,11H2", "smiles": "ClC1=CC=C(C=C1)C(=CC2=CC=C(Cl)C=C2Cl)CN3C=NC=C3"}, {"compound_id": 3449636, "pref_name": "LIMONYL ACETATE", "inchikey": "WQDRZTIUAGZBQW-AATXCISZSA-N", "inchi": "InChI=1S/C28H34O9/c1-14(29)34-18-10-17-24(2,3)36-19-11-20(30)33-13-27(17,19)16-6-8-25(4)21(15-7-9-32-12-15)35-23(31)22-28(25,37-22)26(16,18)5/h7,9,12,16-19,21-22H,6,8,10-11,13H2,1-5H3/t16-,17-,18+,19-,21+,22+,25-,26-,27+,28+/m0/s1", "smiles": "CC(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@@]23[C@H]4CC[C@@]5(C)[C@H](OC(=O)[C@H]6O[C@@]56[C@]14C)c7cocc7"}, {"compound_id": 3457345, "pref_name": "N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-4-TERT-BUTYLBENZAMIDE", "inchikey": "GUNOWAPVDNXMHS-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H32FN3O4/c1-26(2,3)19-6-4-18(5-7-19)23(32)29-21-12-14-27(15-13-21)24(33)31(25(34)30-27)16-17-35-22-10-8-20(28)9-11-22/h4-11,21H,12-17H2,1-3H3,(H,29,32)(H,30,34)", "smiles": "CC(C)(C)c1ccc(cc1)C(=O)NC2CCC3(CC2)NC(=O)N(CCOc4ccc(F)cc4)C3=O"}, {"compound_id": 3208672, "pref_name": "C16 ALCOHOL, PREDOMINATELY LINEAR 19 EO", "inchikey": "SOTSTDTUJMXXKW-UHFFFAOYSA-N", "inchi": "InChI=1S/C54H110O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-56-19-21-58-23-25-60-27-29-62-31-33-64-35-37-66-39-41-68-43-45-70-47-49-72-51-53-74-54-52-73-50-48-71-46-44-69-42-40-67-38-36-65-34-32-63-30-28-61-26-24-59-22-20-57-18-16-55/h55H,2-54H2,1H3", "smiles": "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC"}, {"compound_id": 3429777, "pref_name": "CITRONELLOL", "inchikey": "QMVPMAAFGQKVCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3", "smiles": "CC(CCO)CCC=C(C)C"}, {"compound_id": 3213919, "pref_name": "1,1,3,3-TETRABUTYL-1,3-DITINOXYDICAPRYLATE", "inchikey": "JODHNYNOXHOLEN-UHFFFAOYSA-L", "inchi": "InChI=1S/2C8H16O2.4C4H9.O.2Sn/c2*1-2-3-4-5-6-7-8(9)10;4*1-3-4-2;;;/h2*2-7H2,1H3,(H,9,10);4*1,3-4H2,2H3;;;/q;;;;;;;2*+1/p-2", "smiles": "CCCCCCCC(=O)O[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCC"}, {"compound_id": 3444823, "pref_name": "ETHYL 4-((3-HYDROXY-4-METHOXYBENZYL)(PHENETHYL)AMINO)BUTANOATE", "inchikey": "LGGDNJFWHAELDI-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H29NO4/c1-3-27-22(25)10-7-14-23(15-13-18-8-5-4-6-9-18)17-19-11-12-21(26-2)20(24)16-19/h4-6,8-9,11-12,16,24H,3,7,10,13-15,17H2,1-2H3", "smiles": "CCOC(=O)CCCN(CCc1ccccc1)Cc2ccc(OC)c(O)c2"}, {"compound_id": 3248370, "pref_name": "GRANDISOL", "inchikey": "SJKPJXGGNKMRPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O/c1-8(2)9-4-5-10(9,3)6-7-11/h9,11H,1,4-7H2,2-3H3", "smiles": "CC(=C)C1CCC1(C)CCO"}, {"compound_id": 3236401, "pref_name": "NARCOTOLINE", "inchikey": "LMGZCSKYOKDBES-AEFFLSMTSA-N", "inchi": "InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18+/m1/s1", "smiles": "COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]1N(C)CCc2c1c(O)c1OCOc1c2"}, {"compound_id": 3253670, "pref_name": "ACETAMIDE, N,N-DIBUTYL-", "inchikey": "MEXKFCWMWJZDMF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO/c1-4-6-8-11(10(3)12)9-7-5-2/h4-9H2,1-3H3", "smiles": "CCCCN(CCCC)C(=O)C"}, {"compound_id": 3196876, "pref_name": "ETHYLENE GLYCOL MONOISOBUTYL ETHER", "inchikey": "HHAPGMVKBLELOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H14O2/c1-6(2)5-8-4-3-7/h6-7H,3-5H2,1-2H3", "smiles": "CC(C)COCCO"}, {"compound_id": 3256686, "pref_name": "DECANENITRILE, 2-METHYL-", "inchikey": "XPCSGXMQGQGBKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H21N/c1-3-4-5-6-7-8-9-11(2)10-12/h11H,3-9H2,1-2H3", "smiles": "CCCCCCCCC(C)C#N"}, {"compound_id": 3255030, "pref_name": "2-(6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-YL)ETHYL ACETATE", "inchikey": "UZGHWQCIIVCZLR-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h10-12H,4-8H2,1-3H3", "smiles": "O=C(OCCC1CCC2CC1C2(C)C)C"}, {"compound_id": 3222840, "pref_name": "(2S,3S,4S,5R)-6-[4-[2-(CARBOXYMETHYL)-4-HYDROXYANILINO]-3,5-DICHLOROPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "LCMVCHAFCNHEIV-BCHVZBRRSA-N", "inchi": "InChI=1S/C20H19Cl2NO10/c21-10-5-9(32-20-17(29)15(27)16(28)18(33-20)19(30)31)6-11(22)14(10)23-12-2-1-8(24)3-7(12)4-13(25)26/h1-3,5-6,15-18,20,23-24,27-29H,4H2,(H,25,26)(H,30,31)/t15-,16-,17+,18-,20?/m0/s1", "smiles": "c1cc(c(cc1O)CC(=O)O)Nc1c(cc(cc1Cl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl"}, {"compound_id": 2318564, "pref_name": "TRICHLOROETHANE", "inchikey": "UOCLXMDMGBRAIB-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3", "smiles": "CC(Cl)(Cl)Cl"}, {"compound_id": 3204886, "pref_name": "VIRIDICATOL", "inchikey": "QIJIOTTYIGBOQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11NO3/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)16-15(19)14(13)18/h1-8,17-18H,(H,16,19)", "smiles": "C1=CC=C2C(=C1)C(=C(C(=O)N2)O)C3=CC(=CC=C3)O"}, {"compound_id": 3199858, "pref_name": "1,1,2-TRICHLORO-1,2,2-TRIFLUOROETHANE", "inchikey": "AJDIZQLSFPQPEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8", "smiles": "FC(F)(Cl)C(F)(Cl)Cl"}, {"compound_id": 3460591, "pref_name": "(S)-METHYL 2-(1,3-DIHYDROISOINDOL-2-YL)-4-METHYLPENTANOATE", "inchikey": "MZIXVXYJEAQSFO-AWEZNQCLSA-N", "inchi": "InChI=1S/C15H21NO2/c1-11(2)8-14(15(17)18-3)16-9-12-6-4-5-7-13(12)10-16/h4-7,11,14H,8-10H2,1-3H3/t14-/m0/s1", "smiles": "COC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1"}, {"compound_id": 2323674, "pref_name": "2,3-DIMERCAPTO-1-PROPANESULFONIC ACID", "inchikey": "JLVSRWOIZZXQAD-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)", "smiles": "O=S(=O)(O)CC(S)CS"}, {"compound_id": 3257304, "pref_name": "1H-PYRROLO[2,3-B]PYRIDINE, 2,3-DIHYDRO-1,3,3-TRIMETHYL-2-METHYLENE-", "inchikey": "NGFQLLYOAHLAJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2/c1-8-11(2,3)9-6-5-7-12-10(9)13(8)4/h5-7H,1H2,2-4H3", "smiles": "CN1C(=C)C(C)(C)c2cccnc12"}, {"compound_id": 3221932, "pref_name": "ETANDAZOLE", "inchikey": "WCDWBPCFGJXFJZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13)", "smiles": "O=C(Cn1ccnc1[N+](=O)[O-])NCCO"}, {"compound_id": 3442361, "pref_name": "SODIUM O-METHYL(2,4-DICHLOROPHENOXYACETOXY)(3,4-DICHLOROPHENYL)METHYL PHOSPHONATE", "inchikey": "HEPZXLSOXHJHOD-UHFFFAOYSA-M", "inchi": "InChI=1S/C16H13Cl4O6P.Na/c1-24-27(22,23)16(9-2-4-11(18)12(19)6-9)26-15(21)8-25-14-5-3-10(17)7-13(14)20;/h2-7,16H,8H2,1H3,(H,22,23);/q;+1/p-1", "smiles": "[Na+].COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c2ccc(Cl)c(Cl)c2"}, {"compound_id": 3432946, "pref_name": "OXAMYL", "inchikey": "KZAUOCCYDRDERY-UITAMQMPSA-N", "inchi": "InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-", "smiles": "CNC(=O)O\\N=C(/SC)\\C(=O)N(C)C"}, {"compound_id": 3434551, "pref_name": "N-(2-(CYCLOHEXYLAMINO)-1-(3-FLUOROPHENYL)-2-OXOETHYL)-N-(3-FLUORO-4-METHYLPHENYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE", "inchikey": "QFLGWLZSJQTUMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H26F2N4O2S/c1-15-11-12-20(14-21(15)27)31(25(33)22-16(2)34-30-29-22)23(17-7-6-8-18(26)13-17)24(32)28-19-9-4-3-5-10-19/h6-8,11-14,19,23H,3-5,9-10H2,1-2H3,(H,28,32)", "smiles": "Cc1ccc(cc1F)N(C(C(=O)NC2CCCCC2)c3cccc(F)c3)C(=O)c4nnsc4C"}, {"compound_id": 3443601, "pref_name": "6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(2-CYNO-4-NITROPHENYLSULFAMOYL)PHENYL]AMIDE", "inchikey": "RWTKYZADKPACHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H20N6O8S/c29-14-16-12-18(34(39)40)5-8-23(16)32-43(41,42)19-6-3-17(4-7-19)31-28(38)22-15-33(10-11-35)26-20-2-1-9-30-25(20)24(36)13-21(26)27(22)37/h1-9,12-13,15,32,35-36H,10-11H2,(H,31,38)", "smiles": "OCCN1C=C(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(cc3C#N)[N+](=O)[O-])C(=O)c4cc(O)c5ncccc5c14"}, {"compound_id": 3248874, "pref_name": "BUPROFEZIN", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2"}, {"compound_id": 3256359, "pref_name": "(S)-5-(1-METHYLETHYL)-3-PHENYL-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "HEIKHJHSVLQGGN-JTQLQIEISA-N", "inchi": "InChI=1/C12H14N2OS/c1-8(2)10-11(15)14(12(16)13-10)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,16)", "smiles": "O=C1N(C=2C=CC=CC2)C(=S)NC1C(C)C"}, {"compound_id": 2125979, "pref_name": "BICIFADINE", "inchikey": "OFYVIGTWSQPCLF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H15N/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12/h2-5,11,13H,6-8H2,1H3", "smiles": "Cc1ccc(C23CNCC2C3)cc1"}, {"compound_id": 3217035, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-(3,7,8-TRICHLORODIBENZO-P-DIOXIN-2-YL)OXYOXANE-2-CARBOXYLIC ACID", "inchikey": "KAHALRUUUAHVDH-PDHYLSHYSA-N", "inchi": "InChI=1S/C18H13Cl3O9/c19-5-1-9-10(2-6(5)20)28-12-4-8(7(21)3-11(12)27-9)29-18-15(24)13(22)14(23)16(30-18)17(25)26/h1-4,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18?/m0/s1", "smiles": "c1c(c(cc2c1Oc1cc(c(cc1O2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl)Cl)Cl"}, {"compound_id": 3255635, "pref_name": "N-PHENYL-N'-2-PYRIDYLTHIOUREA", "inchikey": "JFHXWMRFXORESD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11N3S/c16-12(14-10-6-2-1-3-7-10)15-11-8-4-5-9-13-11/h1-9H,(H2,13,14,15,16)", "smiles": "S=C(Nc1ccccc1)Nc1ncccc1"}, {"compound_id": 3251087, "pref_name": "P-[(5-CYANO-1,6-DIHYDRO-2-HYDROXY-1,4-DIMETHYL-6-OXO-3-PYRIDYL)AZO]-N-(2-ETHYLHEXYL)BENZAMIDE", "inchikey": "OLNYUSPPYWNQEV-UHFFFAOYSA-N", "inchi": "InChI=1/C23H29N5O3/c1-5-7-8-16(6-2)14-25-21(29)17-9-11-18(12-10-17)26-27-20-15(3)19(13-24)22(30)28(4)23(20)31/h9-12,16,31H,5-8,14H2,1-4H3,(H,25,29)", "smiles": "N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(C=C2)C(=O)NCC(CC)CCCC)C1C)C"}, {"compound_id": 3257648, "pref_name": "1,3-DILAURIN", "inchikey": "KUVAEMGNHJQSMH-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-23-25(28)24-32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3", "smiles": "CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC"}, {"compound_id": 3230429, "pref_name": "EMITEFUR", "inchikey": "WTSKMKRYHATLLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H19FN4O8/c1-2-39-16-32-15-21(29)25(35)33(28(32)38)24(34)18-9-6-10-19(13-18)27(37)41-23-20(14-30)11-12-22(31-23)40-26(36)17-7-4-3-5-8-17/h3-13,15H,2,16H2,1H3", "smiles": "CCOCN1C=C(F)C(=O)N(C1=O)C(=O)c2cccc(c2)C(=O)Oc3nc(OC(=O)c4ccccc4)ccc3C#N"}, {"compound_id": 3429070, "pref_name": "1-[(E)-2-(4-BUTOXY-PHENYL)-VINYL]-3,5-DIMETHOXY-BENZENE ", "inchikey": "DQKYFUQALKVCHH-VOTSOKGWSA-N", "inchi": "InChI=1S/C20H24O3/c1-4-5-12-23-18-10-8-16(9-11-18)6-7-17-13-19(21-2)15-20(14-17)22-3/h6-11,13-15H,4-5,12H2,1-3H3/b7-6+", "smiles": "CCCCOc1ccc(\\C=C\\c2cc(OC)cc(OC)c2)cc1"}, {"compound_id": 3254542, "pref_name": "1,2-DIHYDROXYPROPYL 3-HYDROXY-3-PHENYLALANINATE", "inchikey": "YRCFRUPQHPDWFM-UHFFFAOYSA-N", "inchi": "InChI=1/C12H17NO5/c1-7(14)11(16)18-12(17)9(13)10(15)8-5-3-2-4-6-8/h2-7,9-11,14-16H,13H2,1H3", "smiles": "O=C(OC(O)C(O)C)C(N)C(O)C=1C=CC=CC1"}, {"compound_id": 3206477, "pref_name": "DIETHYL ISOPROPYLBENZYLOXYMALONATE", "inchikey": "LRMLTYOJCFBKLZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H24O5/c1-5-20-15(18)17(13(3)4,16(19)21-6-2)22-12-14-10-8-7-9-11-14/h7-11,13H,5-6,12H2,1-4H3", "smiles": "CCOC(=O)C(OCc1ccccc1)(C(C)C)C(=O)OCC"}, {"compound_id": 3205985, "pref_name": "1-AMINO-4,5(OR 4,8)-DIHYDROXY-8(OR 5)-[(HYDROXYMETHYL)AMINO]ANTHRAQUINONE", "inchikey": "RBHYYUCRMUOUNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12N2O5/c16-6-1-3-8(19)12-10(6)14(21)11-7(17-5-18)2-4-9(20)13(11)15(12)22/h1-4,17-20H,5,16H2", "smiles": "Nc1ccc(O)c2C(=O)c3c(O)ccc(NCO)c3C(=O)c12"}, {"compound_id": 2126335, "pref_name": "CPP-115", "inchikey": "PGVAKHBXGXBOSB-WINKWTMZSA-N", "inchi": "InChI=1S/C7H9F2NO2.ClH/c8-6(9)4-1-3(7(11)12)2-5(4)10;/h3,5H,1-2,10H2,(H,11,12);1H/t3-,5-;/m0./s1", "smiles": "Cl.N[C@H]1C[C@@H](C(=O)O)CC1=C(F)F"}, {"compound_id": 3261044, "pref_name": "2-(4-AMINOPHENYL)-2,4-DIHYDRO-4,5-DIMETHYL-3H-PYRAZOL-3-ONE", "inchikey": "UOCOWPDBMOCDPI-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13N3O/c1-7-8(2)13-14(11(7)15)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3", "smiles": "O=C1N(N=C(C)C1C)C2=CC=C(N)C=C2"}, {"compound_id": 3261733, "pref_name": "DICHLOFLUANID", "inchikey": "WURGXGVFSMYFCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3", "smiles": "CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1"}, {"compound_id": 3206795, "pref_name": "4-(TRIFLUOROMETHYL)PHENYLACETONITRILE", "inchikey": "QNKOCFJZJWOXDE-UHFFFAOYSA-N", "inchi": "InChI=1/C9H6F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2", "smiles": "N#CCC1=CC=C(C=C1)C(F)(F)F"}, {"compound_id": 3199045, "pref_name": "BENZYL ETHYL ETHER", "inchikey": "AXPZDYVDTMMLNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "smiles": "CCOCc1ccccc1"}, {"compound_id": 3438941, "pref_name": "3-BUTYL-1-[3-(4-PHENYLPIPERAZIN-1-YL)PROPYL]QUINAZOLINE-2,4(1H,3H)-DIONE HYDROCHLORIDE", "inchikey": "LCAMVWHQQUQSSP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H32N4O2.ClH/c1-2-3-15-29-24(30)22-12-7-8-13-23(22)28(25(29)31)16-9-14-26-17-19-27(20-18-26)21-10-5-4-6-11-21;/h4-8,10-13H,2-3,9,14-20H2,1H3;1H", "smiles": "Cl.CCCCN1C(=O)N(CCCN2CCN(CC2)c3ccccc3)c4ccccc4C1=O"}, {"compound_id": 2123916, "pref_name": "ETHCHLORVYNOL", "inchikey": "ZEHYJZXQEQOSON-AATRIKPKSA-N", "inchi": "InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+", "smiles": "C#CC(O)(/C=C/Cl)CC"}, {"compound_id": 3244890, "pref_name": "4-FLUOROSALICYLIC ACID", "inchikey": "TTZOLDXHOCCNMF-UHFFFAOYSA-N", "inchi": "InChI=1/C7H5FO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)", "smiles": "O=C(O)C1=CC=C(F)C=C1O"}, {"compound_id": 3206871, "pref_name": "2(3H)-FURANONE, 5-(3-HEXENYL)DIHYDRO-5-METHYL-, (E)-", "inchikey": "NIKDJTTZUYNCMM-SNAWJCMRSA-N", "inchi": "InChI=1S/C11H18O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h4-5H,3,6-9H2,1-2H3/b5-4+", "smiles": "CCC=CCCC1(C)CCC(=O)O1"}, {"compound_id": 3230905, "pref_name": "L-LYSINE, N6-(1-OXODODECYL)-", "inchikey": "GYDYJUYZBRGMCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1", "smiles": "CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(O)=O"}, {"compound_id": 3215178, "pref_name": "SODIUM 3-[(8-ACETAMIDO-2-HYDROXY-1-NAPHTHYL)AZO]-5-CHLORO-4-HYDROXYBENZENESULPHONATE", "inchikey": "SDXATAAFWMHLKC-UHFFFAOYSA-M", "inchi": "InChI=1/C18H14ClN3O6S.Na/c1-9(23)20-13-4-2-3-10-5-6-15(24)17(16(10)13)22-21-14-8-11(29(26,27)28)7-12(19)18(14)25;/h2-8,24-25H,1H3,(H,20,23)(H,26,27,28);/q;+1/p-1", "smiles": "[Na+].O=C(NC=1C=CC=C2C=CC(O)=C(N=NC3=CC(=CC(Cl)=C3O)S(=O)(=O)[O-])C21)C"}, {"compound_id": 3435466, "pref_name": "ETHYL 2-(7-FLUORO-6-(5-METHYL-1,3-DIOXOISOINDOLIN-2-YL)-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)PROPANOATE", "inchikey": "ALERQULQXAIANG-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19FN2O6/c1-4-30-22(29)12(3)24-17-9-16(15(23)8-18(17)31-10-19(24)26)25-20(27)13-6-5-11(2)7-14(13)21(25)28/h5-9,12H,4,10H2,1-3H3", "smiles": "CCOC(=O)C(C)N1C(=O)COc2cc(F)c(cc12)N3C(=O)c4ccc(C)cc4C3=O"}, {"compound_id": 3445755, "pref_name": "2-(4-CHLORO-3-NITROPHENYL)-1H-INDOLE", "inchikey": "PCYAWMMMNOAEDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9ClN2O2/c15-11-6-5-10(8-14(11)17(18)19)13-7-9-3-1-2-4-12(9)16-13/h1-8,16H", "smiles": "[O-][N+](=O)c1cc(ccc1Cl)c2cc3ccccc3[nH]2"}, {"compound_id": 3445565, "pref_name": "2,4-DICHLORO-N-PHENETHYL-THIOBENZAMIDE", "inchikey": "MEEBQFNJKQIYFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H13Cl2NS/c16-12-6-7-13(14(17)10-12)15(19)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,19)", "smiles": "Clc1ccc(C(=S)NCCc2ccccc2)c(Cl)c1"}, {"compound_id": 2123573, "pref_name": "DACARBAZINE", "inchikey": "FDKXTQMXEQVLRF-ZHACJKMWSA-N", "inchi": "InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+", "smiles": "CN(C)/N=N/c1[nH]cnc1C(N)=O"}, {"compound_id": 3459820, "pref_name": "5-(3-METHOXYPHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOLE", "inchikey": "FZGGUDGXXHICGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N3O3/c1-22-14-4-2-3-12(9-14)16-10-15(17-18-16)11-5-7-13(8-6-11)19(20)21/h2-9,16,18H,10H2,1H3", "smiles": "COc1cccc(c1)C2CC(=NN2)c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3245450, "pref_name": "[2-HYDROXY-3-[(1-OXOALLYL)OXY]PROPYL]TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "NIBPGNKODUOZIW-UHFFFAOYSA-M", "inchi": "InChI=1/C9H18NO3.ClH/c1-5-9(12)13-7-8(11)6-10(2,3)4;/h5,8,11H,1,6-7H2,2-4H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(OCC(O)C[N+](C)(C)C)C=C"}, {"compound_id": 3238223, "pref_name": "ISOPRAZONE", "inchikey": "UMSWVMUFXHQAPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H18N2O/c1-9(2)15(18)12-10(3)17-14(13(12)16)11-7-5-4-6-8-11/h4-9,17H,16H2,1-3H3", "smiles": "CC(C)C(=O)c1c(C)[nH]c(c1N)c2ccccc2"}, {"compound_id": 3215438, "pref_name": "2-[3-[5-CHLORO-3-ETHYL-1,3-DIHYDRO-1-(3-SULPHONATOPROPYL)-6-(TRIFLUOROMETHYL)-2H-BENZIMIDAZOL-2-YLIDENE]PROP-1-ENYL]-3-ETHYLBENZOXAZOLIUM", "inchikey": "UVFPQNBGWCRWKE-UHFFFAOYSA-N", "inchi": "InChI=1/C25H25ClF3N3O4S/c1-3-30-21-16-18(26)17(25(27,28)29)15-20(21)32(13-8-14-37(33,34)35)23(30)11-7-12-24-31(4-2)19-9-5-6-10-22(19)36-24/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3", "smiles": "O=S(=O)([O-])CCCN1C2=CC(=C(Cl)C=C2N(C1=CC=CC=3OC=4C=CC=CC4[N+]3CC)CC)C(F)(F)F"}, {"compound_id": 3234953, "pref_name": "(2S,3S,4S,5R)-6-[4-[(E)-2-CARBOXYETHENYL]-2-HYDROXYPHENOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID", "inchikey": "LTGOIJNQWZWJRF-DXCVSUPFSA-N", "inchi": "InChI=1S/C15H16O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15?/m0/s1", "smiles": "c1cc(c(cc1/C=C/C(=O)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3204556, "pref_name": "PANIDAZOLE", "inchikey": "ARYPMCPJIWUCIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12N4O2/c1-9-13-8-11(15(16)17)14(9)7-4-10-2-5-12-6-3-10/h2-3,5-6,8H,4,7H2,1H3", "smiles": "Cc1ncc(n1CCc1ccncc1)[N+](=O)[O-]"}, {"compound_id": 3244517, "pref_name": "1,4-DIHYDRO-1-METHYL-4-OXO-3-PYRIDINECARBOXAMIDE", "inchikey": "KTLRWTOPTKGYQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)", "smiles": "CN1C=CC(=O)C(=C1)C(N)=O"}, {"compound_id": 3227184, "pref_name": "7-CHLORO-1,8-NAPHTHYRIDIN-2-AMINE", "inchikey": "HRXBYPUUCBEZAS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6ClN3/c9-6-3-1-5-2-4-7(10)12-8(5)11-6/h1-4H,(H2,10,11,12)", "smiles": "Nc1ccc2ccc(Cl)nc2n1"}, {"compound_id": 3123025, "pref_name": "APG-2449", "inchikey": "YWPHBSHEGTZPNS-UHFFFAOYSA-N", "inchi": "InChI=1S/C33H42ClN5O4S/c1-21(2)43-30-19-26(24-10-14-39(15-11-24)25-12-16-42-17-13-25)23(5)18-29(30)37-33-35-20-27(34)32(38-33)36-28-8-6-7-9-31(28)44(40,41)22(3)4/h6-10,18-22,25H,11-17H2,1-5H3,(H2,35,36,37,38)", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CCN(C2CCOCC2)CC1"}, {"compound_id": 3451832, "pref_name": "2'-(2-CHLORO-QUINOLINE-3-YL)-5-METHYL-[2,3']BITHIAZOLYL-4'-ONE", "inchikey": "PMGLRKFKFFWFDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12ClN3OS2/c1-9-7-18-16(23-9)20-13(21)8-22-15(20)11-6-10-4-2-3-5-12(10)19-14(11)17/h2-7,15H,8H2,1H3", "smiles": "Cc1cnc(s1)N2C(SCC2=O)c3cc4ccccc4nc3Cl"}, {"compound_id": 3235249, "pref_name": "2,3,4-TRICHLOROANILINE", "inchikey": "RRJUYQOFOMFVQS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H4Cl3N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2", "smiles": "Nc1ccc(Cl)c(Cl)c1Cl"}, {"compound_id": 3442501, "pref_name": "3-((5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(DODECYLAMINO)-N-HYDROXYPROPANAMIDE", "inchikey": "ZJJAAVQLTPMBHT-ZKBDTURCSA-N", "inchi": "InChI=1S/C29H48N2O6/c1-4-5-6-7-8-9-10-11-12-16-19-30-23(20-24(32)31-33)25-26(34-21-22-17-14-13-15-18-22)27-28(35-25)37-29(2,3)36-27/h13-15,17-18,23,25-28,30,33H,4-12,16,19-21H2,1-3H3,(H,31,32)/t23?,25-,26+,27-,28-/m1/s1", "smiles": "CCCCCCCCCCCCNC(CC(=O)NO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc3ccccc3"}, {"compound_id": 3250114, "pref_name": "ACONITINE HYDROBROMIDE", "inchikey": "QKBOPFIDNJPMBP-SQLJJGNISA-N", "inchi": "InChI=1/C34H47NO11.BrH/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33;/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3;1H", "smiles": "Br.CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](OC(=O)C)([C@@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6OC(=O)c7ccccc7"}, {"compound_id": 2128607, "pref_name": "UT-231B", "inchikey": "BBIRATBJZBAXFS-ZOBORPQBSA-N", "inchi": "InChI=1S/C14H29NO4/c1-3-19-9-7-5-4-6-8-15-10-12(16)14(18)13(17)11(15)2/h11-14,16-18H,3-10H2,1-2H3/t11-,12+,13+,14-/m1/s1", "smiles": "CCOCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1C"}, {"compound_id": 3261812, "pref_name": "BENZENE, C14-30-ALKYL DERIVS.", "inchikey": "MEYUFRQDILUMEC-UHFFFAOYSA-N", "inchi": "InChI=1/C28H50/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28/h21,23-24,26-27H,2-20,22,25H2,1H3", "smiles": "C=1C=CC(=CC1)CCCCCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3440629, "pref_name": "2-NITRO-1H-PHENALEN-1-ONE", "inchikey": "NYEBMUGPMLUXNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7NO3/c15-13-10-6-2-4-8-3-1-5-9(12(8)10)7-11(13)14(16)17/h1-7H", "smiles": "[O-][N+](=O)C1=Cc2cccc3cccc(C1=O)c23"}, {"compound_id": 3445901, "pref_name": "2-(1-METHYL-1H-PYRROL-2-YL)-1H-ANTHRA[1,2-D]IMIDAZOLE-6,11-DIONE", "inchikey": "ZKWPROKRMXLLPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H13N3O2/c1-23-10-4-7-15(23)20-21-14-9-8-13-16(17(14)22-20)19(25)12-6-3-2-5-11(12)18(13)24/h2-10H,1H3,(H,21,22)", "smiles": "Cn1cccc1c2nc3ccc4C(=O)c5ccccc5C(=O)c4c3[nH]2"}, {"compound_id": 3218916, "pref_name": "2-BROMO-4,6-DI-TERT-BUTYLPHENOL", "inchikey": "DIWZVAHZEOFSLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21BrO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,1-6H3", "smiles": "CC(C)(C)C1=CC(=C(O)C(Br)=C1)C(C)(C)C"}, {"compound_id": 2126251, "pref_name": "CILNIDIPINE", "inchikey": "KJEBULYHNRNJTE-DHZHZOJOSA-N", "inchi": "InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+", "smiles": "COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1"}, {"compound_id": 3212230, "pref_name": "800-188-1", "inchikey": "XOKSLPVRUOBDEW-UHFFFAOYSA-N", "smiles": "CC1CCC2CC1C2(C)C"}, {"compound_id": 3225414, "pref_name": "SODIUM BIS[3-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(P-TOLYL)-1H-PYRAZOL-4-YL]AZO]-4-HYDROXY-N-METHYLBENZENESULPHONAMIDATO(2-)]COBALTATE(1-)", "inchikey": "FWBZTDGAAUEBKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N5O4S/c1-11-4-6-13(7-5-11)23-18(25)17(12(2)22-23)21-20-15-10-14(8-9-16(15)24)28(26,27)19-3/h4-10,19,24-25H,1-3H3", "smiles": "[Na+].[Co+3].CN[S](=O)(=O)c1ccc([O-])c(c1)N=Nc2c(C)nn(c2[O-])c3ccc(C)cc3.CN[S](=O)(=O)c4ccc([O-])c(c4)N=Nc5c(C)nn(c5[O-])c6ccc(C)cc6"}, {"compound_id": 3440054, "pref_name": "7-(4-AMINOBENZYLOXY)-4,5-DIHYDROTETRAZOLO[1,5-A]QUINOLINE", "inchikey": "VVKKYGDZGUJCKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15N5O/c17-13-4-1-11(2-5-13)10-22-14-6-7-15-12(9-14)3-8-16-18-19-20-21(15)16/h1-2,4-7,9H,3,8,10,17H2", "smiles": "Nc1ccc(COc2ccc3c(CCc4nnnn34)c2)cc1"}, {"compound_id": 3217690, "pref_name": "2-METHYLHEXANE-2-THIOL", "inchikey": "VLZUBQRSSRDWOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16S/c1-4-5-6-7(2,3)8/h8H,4-6H2,1-3H3", "smiles": "CCCCC(C)(C)S"}, {"compound_id": 3446824, "pref_name": "5ALPHA-HYDROXY-14-EUDESM-11-EN-3-ONE", "inchikey": "MJAMMXJTWIIYQD-CTHBEMJXSA-N", "inchi": "InChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(16)11(3)15(14,17)9-12/h11-12,17H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m0/s1", "smiles": "C[C@H]1C(=O)CC[C@@]2(C)CC[C@H](C[C@@]12O)C(=C)C"}, {"compound_id": 3222659, "pref_name": "METHYL 9-OXO-9H-THIOXANTHENE-1-CARBOXYLATE", "inchikey": "MLCOFATYVJHBED-UHFFFAOYSA-N", "inchi": "InChI=1/C15H10O3S/c1-18-15(17)10-6-4-8-12-13(10)14(16)9-5-2-3-7-11(9)19-12/h2-8H,1H3", "smiles": "O=C(OC)C=1C=CC=C2SC=3C=CC=CC3C(=O)C21"}, {"compound_id": 3450797, "pref_name": "4-CHLORO-1-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-3,5-DIMETHYL-1H-PYRAZOLE", "inchikey": "NVKXRUWRVFWECO-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2FN2O/c1-4-5-20-13-7-12(11(17)6-10(13)15)19-9(3)14(16)8(2)18-19/h1,6-7H,5H2,2-3H3", "smiles": 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"InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1", "smiles": "C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C"}, {"compound_id": 3455439, "pref_name": "N-ISOPROPYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)-N-PHENYLACETAMIDE", "inchikey": "PHLPYXQTLBENKK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17F3N2O3/c1-10(2)21(12-7-5-4-6-8-12)13(22)9-23-15-11(3)14(20-24-15)16(17,18)19/h4-8,10H,9H2,1-3H3", "smiles": "CC(C)N(C(=O)COc1onc(c1C)C(F)(F)F)c2ccccc2"}, {"compound_id": 2127940, "pref_name": "PRX-03140", "inchikey": "SCHKZZSVELPJKU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24)", "smiles": "CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21"}, {"compound_id": 3429683, "pref_name": "CAPTAN", "inchikey": "LDVVMCZRFWMZSG-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2", "smiles": "ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O"}, {"compound_id": 3241355, "pref_name": "CAPREOMYCIN IIA", "inchikey": "XFGCTBYTRMLWCB-QHTLQTAQSA-N", "inchi": "InChI=1S/C19H32N12O7/c20-3-9-14(34)28-10(5-26-19(23)38)15(35)31-12(8-1-2-24-18(22)30-8)17(37)25-4-7(21)13(33)29-11(6-32)16(36)27-9/h5,7-9,11-12,32H,1-4,6,20-21H2,(H,25,37)(H,27,36)(H,28,34)(H,29,33)(H,31,35)(H3,22,24,30)(H3,23,26,38)/b10-5-/t7-,8-,9-,11-,12-/m0/s1", "smiles": "C1CNC(=N[C@@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=CNC(=O)N)/C(=O)N2)CN)CO)N)N"}, {"compound_id": 3241759, "pref_name": "SETASTINE", "inchikey": "VBSPHZOBAOWFCL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H28ClNO/c1-22(19-9-5-4-6-10-19,20-11-13-21(23)14-12-20)25-18-17-24-15-7-2-3-8-16-24/h4-6,9-14H,2-3,7-8,15-18H2,1H3", "smiles": "CC(OCCN1CCCCCC1)(c2ccccc2)c3ccc(Cl)cc3"}, {"compound_id": 3455773, "pref_name": "2-(3, 5-DIMETHYL-1-PYRAZOLYL)-S-TRIAZINE", "inchikey": "ATGXWWBLMHSRBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H9N5/c1-6-3-7(2)13(12-6)8-10-4-9-5-11-8/h3-5H,1-2H3", "smiles": "Cc1cc(C)n(n1)c2ncncn2"}, {"compound_id": 3250688, "pref_name": "BUTACLAMOL", "inchikey": "ZZJYIKPMDIWRSN-TZBSWOFLSA-N", "inchi": "InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1", "smiles": "CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc5cccc([C@H]2C1)c35"}, {"compound_id": 3198854, "pref_name": "IMINOSTILBENE", "inchikey": "LCGTWRLJTMHIQZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H", "smiles": "c1cc2Nc3ccccc3C=C/c2cc1"}, {"compound_id": 3435782, "pref_name": "N'-(4-(2-CHLOROPHENYLAMINO)-6-(PYRIDIN-2-YLAMINO)-1,3,5-TRIAZIN-2-YL)ISONICOTINOHYDRAZIDE", "inchikey": "RXDPFZHHOFYNQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16ClN9O/c21-14-5-1-2-6-15(14)24-18-26-19(25-16-7-3-4-10-23-16)28-20(27-18)30-29-17(31)13-8-11-22-12-9-13/h1-12H,(H,29,31)(H3,23,24,25,26,27,28,30)", "smiles": "Clc1ccccc1Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2"}, {"compound_id": 3218692, "pref_name": "1,2,3-TRIMETHYLBENZENE", "inchikey": "FYGHSUNMUKGBRK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3", "smiles": "CC1=C(C(=CC=C1)C)C"}, {"compound_id": 3251814, "pref_name": "HYDROXY[[5-HYDROXY-4-(HYDROXYMETHYL)-6-METHYLPYRIDIN-3-YL]METHOXY]ACETIC ACID", "inchikey": "IZMRUZYKDJYBTG-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO6/c1-5-8(13)7(3-12)6(2-11-5)4-17-10(16)9(14)15/h2,10,12-13,16H,3-4H2,1H3,(H,14,15)", "smiles": "O=C(O)C(O)OCC1=CN=C(C(O)=C1CO)C"}, {"compound_id": 3229433, "pref_name": "NORFLUOXETINE", "inchikey": "WIQRCHMSJFFONW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2", "smiles": "NCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1"}, {"compound_id": 3452683, "pref_name": "4-(2-PROPYLPENTANOYLOXY)BUTYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE", "inchikey": "YJCKEMJDQXEQRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H47NO5/c1-7-11-25(12-8-2)31(37)39-21-9-10-22-40-32(38)26-15-13-24(14-16-26)30(36)35-27-17-18-28-29(23-27)34(5,6)20-19-33(28,3)4/h13-18,23,25H,7-12,19-22H2,1-6H3,(H,35,36)", "smiles": "CCCC(CCC)C(=O)OCCCCOC(=O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C"}, {"compound_id": 3251232, "pref_name": "3,4,5,6-TETRABROMOPHTHALIMIDE", "inchikey": "QRFTXHFUNIFHST-UHFFFAOYSA-N", "inchi": "InChI=1S/C8HBr4NO2/c9-3-1-2(8(15)13-7(1)14)4(10)6(12)5(3)11/h(H,13,14,15)", "smiles": "Brc1c2C(=O)NC(=O)c2c(Br)c(Br)c1Br"}, {"compound_id": 3437973, "pref_name": "METHYL 2-(4-(4-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)PHENOXY)PHENYL)-3-(4-HYDROXYPHENYL)ACRYLATE", "inchikey": "OYRKOXNHUAMDLS-HYARGMPZSA-N", "inchi": "InChI=1S/C26H21NO6S/c1-32-25(30)22(14-16-2-8-19(28)9-3-16)18-6-12-21(13-7-18)33-20-10-4-17(5-11-20)15-23-24(29)27-26(31)34-23/h2-14,23,28H,15H2,1H3,(H,27,29,31)/b22-14+", "smiles": "COC(=O)\\C(=C\\c1ccc(O)cc1)\\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2"}, {"compound_id": 3195394, "pref_name": "GLYCINE, N-ETHYL-N-[(PENTADECAFLUOROHEPTYL)SULFONYL]-, ETHYL ESTER", "inchikey": "SGKAKWJMQQSXDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F15NO4S/c1-3-29(5-6(30)33-4-2)34(31,32)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h3-5H2,1-2H3", "smiles": "C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)OCC)C"}, {"compound_id": 3450146, "pref_name": "3-(4-(2-ETHYLBUTYL)PHENOXY)PROPANAL O-ISOPROPYL OXIME", "inchikey": "UBKGNBOWTBTLLM-XDHOZWIPSA-N", "inchi": "InChI=1S/C18H29NO2/c1-5-16(6-2)14-17-8-10-18(11-9-17)20-13-7-12-19-21-15(3)4/h8-12,15-16H,5-7,13-14H2,1-4H3/b19-12+", "smiles": "CCC(CC)Cc1ccc(OCC\\C=N\\OC(C)C)cc1"}, {"compound_id": 3459581, "pref_name": "1-{[(2,6-DICHLOROPHENYL)-3-(4-CHLOROPHENYL)]METHYLENE}-1,3-DIHYDRO-INDOL-2-ONE", "inchikey": "GSXPGKGYWGEYKO-VBKFSLOCSA-N", "inchi": "InChI=1S/C21H12Cl3NO/c22-14-10-8-13(9-11-14)12-16-15-4-1-2-7-19(15)25(21(16)26)20-17(23)5-3-6-18(20)24/h1-12H/b16-12-", "smiles": "Clc1ccc(\\C=C\\2/C(=O)N(c3ccccc23)c4c(Cl)cccc4Cl)cc1"}, {"compound_id": 3255041, "pref_name": "RAZINODIL", "inchikey": "KUUKBTYSAHIXTN-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H34N4O10/c1-34-19-11-16(12-20(35-2)23(19)37-4)27(33)41-17(14-30-7-9-40-10-8-30)15-31-26(32)18-13-21(36-3)24(38-5)25(39-6)22(18)28-29-31/h11-13,17H,7-10,14-15H2,1-6H3", "smiles": "COc1cc(cc(OC)c1OC)C(=O)OC(CN2CCOCC2)CN3N=Nc4c(OC)c(OC)c(OC)cc4C3=O"}, {"compound_id": 3204778, "pref_name": "N,N'-DIMETHYL-N,N'-DINITROSO-1,4-BENZENEDICARBOXAMIDE", "inchikey": "CQSQUYVFNGIECQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10N4O4/c1-13(11-17)9(15)7-3-5-8(6-4-7)10(16)14(2)12-18/h3-6H,1-2H3", "smiles": "CN(N=O)C(=O)c1ccc(cc1)C(=O)N(C)N=O"}, {"compound_id": 3240260, "pref_name": "CIFENLINE", "inchikey": "IPOBOOXFSRWSHL-UHFFFAOYNA-N", "inchi": "InChI=1S/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)/t16-/m0/s1", "smiles": "C1C(C2=NCCN2)C1(c1ccccc1)c1ccccc1"}, {"compound_id": 3446291, "pref_name": "(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(1-(4-BROMOPHENETHYL)-3-(4-CHLOROPHENYL)UREIDO)-3-METHYLBUTANAMIDE", "inchikey": "CWXFPNLOUMAWNX-OJTRLUNJSA-N", "inchi": "InChI=1S/C31H40BrClN4O7/c1-17(2)24(28(39)36-22(16-23(34)38)25-26(41-5)27-29(42-25)44-31(3,4)43-27)37(15-14-18-6-8-19(32)9-7-18)30(40)35-21-12-10-20(33)11-13-21/h6-13,17,22,24-27,29H,14-16H2,1-5H3,(H2,34,38)(H,35,40)(H,36,39)/t22-,24-,25-,26+,27-,29-/m0/s1", "smiles": "CO[C@@H]1[C@@H](O[C@H]2OC(C)(C)O[C@@H]12)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)N(CCc3ccc(Br)cc3)C(=O)Nc4ccc(Cl)cc4"}, {"compound_id": 3218862, "pref_name": "2',4',5',7'-TETRABROMOFLUORESCEIN", "inchikey": "DBZJJPROPLPMSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H", "smiles": "Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3ccccc23)c1Br"}, {"compound_id": 3452794, "pref_name": "(E)-2-(4-HYDROXYPHENYL)-3-(4-(METHYLSULFONYL)PHENYL)ACRYLIC ACID", "inchikey": "YWZUVFJMGDYLJE-XNTDXEJSSA-N", "inchi": "InChI=1S/C16H14O5S/c1-22(20,21)14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10,17H,1H3,(H,18,19)/b15-10+", "smiles": "CS(=O)(=O)c1ccc(\\C=C(\\C(=O)O)/c2ccc(O)cc2)cc1"}, {"compound_id": 3237702, "pref_name": "TP_7163", "inchikey": "YRJQXFUQOVGGAY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H19ClF6O2/c1-2-4-10(14,15)12(18,19)11(16,17)5-3-6-21-9(7-13)8-20/h9,20H,2-8H2,1H3", "smiles": "CCCC(F)(F)C(F)(F)C(F)(F)CCCOC(CO)CCl"}, {"compound_id": 3231606, "pref_name": "BENZONITRILE, 4-HYDROXY-3,5-DIMETHOXY-", "inchikey": "JKPLQGXXESDJLY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO3/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,11H,1-2H3", "smiles": "COc1cc(cc(OC)c1O)C#N"}, {"compound_id": 3250180, "pref_name": "ALLOTETRAHYDROCORTISONE", "inchikey": "SYGWGHVTLUBCEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3", "smiles": "CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O"}, {"compound_id": 3223087, "pref_name": "TRISODIUM 5-AMINO-8-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-3-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENEDISULPHONATE", "inchikey": "VLGCZPPVSMOINE-UHFFFAOYSA-K", "inchi": "InChI=1/C23H14Cl2N6O11S3.3Na/c24-21-29-22(25)31-23(30-21)28-11-4-1-8(7-14(11)44(37,38)39)27-12-5-3-10(26)16-17(12)19(33)15-9(18(16)32)2-6-13(43(34,35)36)20(15)45(40,41)42;;;/h1-7,27H,26H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,28,29,30,31);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].Nc1ccc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)c(c2)S(=O)(=O)[O-])c4C(=O)c5c(ccc(c5S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)c14"}, {"compound_id": 3455192, "pref_name": "N-((S)-1-(4-BROMOPHENYL)ETHYL)-2,2-DICHLORO-1,3,3-TRIMETHYLCYCLOPROPANECARBOXAMIDE", "inchikey": "BFRUUUGVRHNQRR-CUVJYRNJSA-N", "inchi": "InChI=1S/C15H18BrCl2NO/c1-9(10-5-7-11(16)8-6-10)19-12(20)14(4)13(2,3)15(14,17)18/h5-9H,1-4H3,(H,19,20)/t9-,14?/m0/s1", "smiles": "C[C@H](NC(=O)C1(C)C(C)(C)C1(Cl)Cl)c2ccc(Br)cc2"}, {"compound_id": 3229647, "pref_name": "C18 ALKYL GLYCEROL ESTER (EVEN NUMBERED), 17 EO", "inchikey": "YQWHQWHVNAKDGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C58H116O22/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-62-21-23-64-25-27-66-29-31-68-33-35-70-37-39-72-41-43-74-45-47-76-49-51-78-53-54-79-52-50-77-48-46-75-44-42-73-40-38-71-36-34-69-32-30-67-28-26-65-24-22-63-20-18-58(61)80-56-57(60)55-59/h57,59-60H,2-56H2,1H3", "smiles": "O=C(OCC(CO)O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC"}, {"compound_id": 3237571, "pref_name": "5-[[4-(DIMETHYLAMINO)PHENYL]METHYLENE]-1,2,5,6-TETRAHYDRO-1-(2-HYDROXYETHYL)-4-METHYL-2,6-DIOXONICOTINONITRILE", "inchikey": "RAAIJYFEUBHAPK-UHFFFAOYSA-N", "inchi": "InChI=1/C18H19N3O3/c1-12-15(10-13-4-6-14(7-5-13)20(2)3)17(23)21(8-9-22)18(24)16(12)11-19/h4-7,10,22H,8-9H2,1-3H3", "smiles": "N#CC=1C(=O)N(C(=O)C(=CC2=CC=C(C=C2)N(C)C)C1C)CCO"}, {"compound_id": 3429319, "pref_name": "ISORHAMNETIN", "inchikey": "IZQSVPBOUDKVDZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3", "smiles": "COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2"}, {"compound_id": 3229555, "pref_name": "4-(4-METHYLPENTYL)CYCLOHEX-3-ENE-1-CARBALDEHYDE", "inchikey": "QXCGZLBKYFEHDE-UHFFFAOYSA-N", "inchi": "InChI=1/C13H22O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h6,10-11,13H,3-5,7-9H2,1-2H3", "smiles": "O=CC1CC=C(CCCC(C)C)CC1"}, {"compound_id": 3246877, "pref_name": "2-METHOXY-4-NITROBENZENEDIAZONIUM", "inchikey": "QCONCWPZAHEPSP-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6N3O3/c1-13-7-4-5(10(11)12)2-3-6(7)9-8/h2-4H,1H3/q+1", "smiles": "N#[N+]C1=CC=C(C=C1OC)[N+](=O)[O-]"}, {"compound_id": 3216789, "pref_name": "3-PENTANAMINE", "inchikey": "PQPFFKCJENSZKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3", "smiles": "CCC(N)CC"}, {"compound_id": 3212295, "pref_name": "DIBUTYLBIS(DODECYLTHIO)STANNANE", "inchikey": "FFGHLLOLFQHABK-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H26S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-4-2;/h2*13H,2-12H2,1H3;2*1,3-4H2,2H3;/q;;;;+2/p-2/rC32H68S2Sn/c1-5-9-13-15-17-19-21-23-25-27-29-33-35(31-11-7-3,32-12-8-4)34-30-28-26-24-22-20-18-16-14-10-6-2/h5-32H2,1-4H3", "smiles": "S(CCCCCCCCCCCC)[Sn](SCCCCCCCCCCCC)(CCCC)CCCC"}, {"compound_id": 3444554, "pref_name": "2-[(2,4-DICHLOROBENZYL)THIO]-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE", "inchikey": "XWYKWWLYQDBWOR-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7Cl2N3O3S2/c14-8-2-1-7(9(15)5-8)6-22-13-17-16-12(23-13)10-3-4-11(21-10)18(19)20/h1-5H,6H2", "smiles": "[O-][N+](=O)c1oc(cc1)c2nnc(SCc3ccc(Cl)cc3Cl)s2"}, {"compound_id": 3194970, "pref_name": "1,3-PENTADIENE, 2-METHYL-", "inchikey": "RCJMVGJKROQDCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,2H2,1,3H3/b5-4+", "smiles": "C/C=C/C(=C)C"}, {"compound_id": 3231713, "pref_name": "CHLORODIFLUOROACETIC ANHYDRIDE", "inchikey": "VBJIFLOSOQGDRZ-UHFFFAOYSA-N", "inchi": "InChI=1/C4Cl2F4O3/c5-3(7,8)1(11)13-2(12)4(6,9)10", "smiles": "O=C(OC(=O)C(F)(F)Cl)C(F)(F)Cl"}, {"compound_id": 3241756, "pref_name": "METHYL 4-(INDOL-3-YL)BUTYRATE", "inchikey": "ZEJUFCOACOWDPP-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO2/c1-16-13(15)8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3", "smiles": "COC(=O)CCCc1c[nH]c2c1cccc2"}, {"compound_id": 3202777, "pref_name": "(S)-(+)-EPICHLOROHYDRIN", "inchikey": "BRLQWZUYTZBJKN-GSVOUGTGSA-N", "inchi": "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1", "smiles": "ClC[C@@H]1CO1"}, {"compound_id": 3460367, "pref_name": "3-[AMIDO-(9Z,12R)-12-HYDROXYL OCTADEC-9-ENYL]-2-[4'-CHLOROPHENYL]-4-THIAZOLIDINONE", "inchikey": "JDGWNWLTOGAZFX-MGNHFJJNSA-N", "inchi": "InChI=1S/C27H40ClNO3S/c1-2-3-4-11-14-24(30)15-12-9-7-5-6-8-10-13-16-25(31)29-26(32)21-33-27(29)22-17-19-23(28)20-18-22/h9,12,17-20,24,27,30H,2-8,10-11,13-16,21H2,1H3/b12-9-/t24-,27?/m1/s1", "smiles": "CCCCCC[C@@H](O)C\\C=C/CCCCCCCC(=O)N1C(SCC1=O)c2ccc(Cl)cc2"}, {"compound_id": 3233425, "pref_name": "PICODRALAZINE", "inchikey": "KCASCYQNVLPVDP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13N5/c15-17-14-12-4-2-1-3-11(12)13(18-19-14)9-10-5-7-16-8-6-10/h1-8H,9,15H2,(H,17,19)", "smiles": "NNc1c2ccccc2c(Cc2ccncc2)nn1"}, {"compound_id": 3210865, "pref_name": "1-NAPHTHALENOL, 4-CHLORO-", "inchikey": "LVSPDZAGCBEQAV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H7ClO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H", "smiles": "Oc1c2ccccc2c(Cl)cc1"}, {"compound_id": 3445019, "pref_name": "(2R,3R,4R)-2-(4-AMINO-5-BROMO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)TETRAHYDROFURAN-3,4-DIOL", "inchikey": "QMGJEYVUNGASPZ-VISXPRAWSA-N", "inchi": "InChI=1S/C10H11BrN4O3/c11-4-1-15(10-7(17)5(16)2-18-10)9-6(4)8(12)13-3-14-9/h1,3,5,7,10,16-17H,2H2,(H2,12,13,14)/t5-,7-,10-/m1/s1", "smiles": "Nc1ncnc2c1c(Br)cn2[C@@H]3OC[C@@H](O)[C@H]3O"}, {"compound_id": 3444809, "pref_name": "5-(((4-TERT-BUTYLBENZYL)(4-METHOXYPHENYL)AMINO)METHYL)-2-METHOXYPHENOL", "inchikey": "IFLHXCOFPQYNDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H31NO3/c1-26(2,3)21-9-6-19(7-10-21)17-27(22-11-13-23(29-4)14-12-22)18-20-8-15-25(30-5)24(28)16-20/h6-16,28H,17-18H2,1-5H3", "smiles": "COc1ccc(cc1)N(Cc2ccc(cc2)C(C)(C)C)Cc3ccc(OC)c(O)c3"}, {"compound_id": 3444025, "pref_name": "3-CYCLOHEXYLMETHYL 5-ETHYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "RHQCRQWHKLXWGE-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32ClN3O4/c1-5-16-26-20(21(24)27-16)19-17(22(28)30-6-2)13(3)25-14(4)18(19)23(29)31-12-15-10-8-7-9-11-15/h15,19,25H,5-12H2,1-4H3,(H,26,27)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2[nH]c(CC)nc2Cl)C(=O)OCC3CCCCC3)C"}, {"compound_id": 3208499, "pref_name": "2,5-XYLYLACETIC ACID", "inchikey": "RUSCTNYOPQOXDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O2/c1-7-3-4-8(2)9(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)", "smiles": "Cc1cc(CC(=O)[O-])c(C)cc1"}, {"compound_id": 3247886, "pref_name": "FLUGESTONE", "inchikey": "OFSXGKOMEGSTSE-UHFFFAOYSA-N", "inchi": "InChI=1/C21H29FO4/c1-12(23)20(26)9-7-15-16-5-4-13-10-14(24)6-8-18(13,2)21(16,22)17(25)11-19(15,20)3/h10,15-17,25-26H,4-9,11H2,1-3H3", "smiles": "O=C1C=C2CCC3C4CCC(O)(C(=O)C)C4(C)CC(O)C3(F)C2(C)CC1"}, {"compound_id": 3251159, "pref_name": "24-NOR-5\u00df-CHOLAN-23-OIC ACID", "inchikey": "UNDDRXNWYMVMIX-RDIILWCNSA-N", "inchi": "InChI=1/C23H38O2/c1-15(14-21(24)25)18-9-10-19-17-8-7-16-6-4-5-12-22(16,2)20(17)11-13-23(18,19)3/h15-20H,4-14H2,1-3H3,(H,24,25)", "smiles": "O=C(O)CC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C"}, {"compound_id": 3251523, "pref_name": "PHORATE SULFONE", "inchikey": "YVPSNUIHHFTTRL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3", "smiles": "CCOP(=S)(OCC)SCS(=O)(=O)CC"}, {"compound_id": 3225419, "pref_name": "N-(2-METHYLBENZYL)LINOLEAMIDE", "inchikey": "RWIUTHWKQHRQNP-ZDVGBALWSA-N", "inchi": "InChI=1S/C26H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)27-24(2)25-21-18-17-19-22-25/h7-8,10-11,17-19,21-22,24H,3-6,9,12-16,20,23H2,1-2H3,(H,27,28)/b8-7+,11-10+", "smiles": "CCCCC/C=C/C/C=C/CCCCCCCC(=O)NC(C)c1ccccc1"}, {"compound_id": 3198163, "pref_name": "PHENYL O-NITROBENZENESULPHONATE", "inchikey": "PAWIDEIFQKJVBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO5S/c14-13(15)11-8-4-5-9-12(11)19(16,17)18-10-6-2-1-3-7-10/h1-9H", "smiles": "[O-][N+](=O)c1c(cccc1)S(=O)(=O)Oc1ccccc1"}, {"compound_id": 3233772, "pref_name": "2,5-DIANILINOTEREPHTHALIC ACID", "inchikey": "ZJQZWNLKRBUEKX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16N2O4/c23-19(24)15-12-18(22-14-9-5-2-6-10-14)16(20(25)26)11-17(15)21-13-7-3-1-4-8-13/h1-12,21-22H,(H,23,24)(H,25,26)", "smiles": "OC(=O)c1cc(Nc2ccccc2)c(cc1Nc1ccccc1)C(O)=O"}, {"compound_id": 3204615, "pref_name": "DIHEPTYL DISULPHIDE", "inchikey": "IFGAFLQUAVLERP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30S2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-14H2,1-2H3", "smiles": "CCCCCCCSSCCCCCCC"}, {"compound_id": 3201470, "pref_name": "N-ISOPROPYL-1-PIPERAZINEACETAMIDE", "inchikey": "FFOHTSTWXWJGQR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H19N3O/c1-8(2)11-9(13)7-12-5-3-10-4-6-12/h8,10H,3-7H2,1-2H3,(H,11,13)", "smiles": "CC(C)NC(=O)CN1CCNCC1"}, {"compound_id": 3441193, "pref_name": "N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3,5-DIMETHYL-N'-PROPOXYSULFANYL-BENZOHYDRAZIDE", "inchikey": "DLRWHCZFNLIDTD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2O3S/c1-8-14-30-31-27(24(29)21-12-10-20(9-2)11-13-21)26(25(5,6)7)23(28)22-16-18(3)15-19(4)17-22/h10-13,15-17H,8-9,14H2,1-7H3", "smiles": "CCCOSN(N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)c2ccc(CC)cc2"}, {"compound_id": 3213931, "pref_name": "NAPIRIMUS", "inchikey": "CNUPQURTHORUGH-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13NO3/c1-18-10-12(9-15(18)17(20)21)16(19)14-8-4-6-11-5-2-3-7-13(11)14/h2-10H,1H3,(H,20,21)", "smiles": "Cn1cc(cc1C(O)=O)C(=O)c2cccc3ccccc23"}, {"compound_id": 3219954, "pref_name": "(E)-2-METHYLOCT-2-ENAL", "inchikey": "IHZRGRBFNMNNFV-VQHVLOKHSA-N", "inchi": "InChI=1/C9H16O/c1-3-4-5-6-7-9(2)8-10/h7-8H,3-6H2,1-2H3", "smiles": "O=CC(=CCCCCC)C"}, {"compound_id": 3451746, "pref_name": "N-(4-FLUOROPHENYL)-6-METHYL-2-OXO-4-PHENYL-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "MGTYKRXVJOOYDN-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16FN3O2/c1-11-15(17(23)21-14-9-7-13(19)8-10-14)16(22-18(24)20-11)12-5-3-2-4-6-12/h2-10,16H,1H3,(H,21,23)(H2,20,22,24)", "smiles": "CC1=C(C(NC(=O)N1)c2ccccc2)C(=O)Nc3ccc(F)cc3"}, {"compound_id": 3445382, "pref_name": "4-(2-HYDROXYPHENYL)-N-(4-METHOXYPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE", "inchikey": "WPRGWUDNEYUYNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H19N3O4/c1-11-16(18(24)21-12-7-9-13(26-2)10-8-12)17(22-19(25)20-11)14-5-3-4-6-15(14)23/h3-10,17,23H,1-2H3,(H,21,24)(H2,20,22,25)", "smiles": "COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c3ccccc3O)cc1"}, {"compound_id": 3432217, "pref_name": "2,4-D-DIMETHYLAMMONIUM", "inchikey": "IUQJDHJVPLLKFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6Cl2O3.C2H7N/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-3-2/h1-3H,4H2,(H,11,12);3H,1-2H3", "smiles": "CNC.OC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 3427206, "pref_name": "ETHYL 4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)-3-METHYLBENZOFURAN-2-CARBOXYLATE ", "inchikey": "QVJVMNUTCGTBCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3/h6-8,11,13,19-20H,5,9-10H2,1-4H3", "smiles": "CCOC(=O)c1oc2cccc(OCC(O)CNC(C)C)c2c1C"}, {"compound_id": 3457736, "pref_name": "2-((4-(2H-BENZO[D][1,2,3]TRIAZOL-2-YL)PIPERIDIN-1-YL)METHYL)-5-PHENYL-1,3,4-OXADIAZOLE", "inchikey": "NQZCCTKRAAVDOM-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H20N6O/c1-2-6-15(7-3-1)20-22-21-19(27-20)14-25-12-10-16(11-13-25)26-23-17-8-4-5-9-18(17)24-26/h1-9,16H,10-14H2", "smiles": "C(N1CCC(CC1)n2nc3ccccc3n2)c4oc(nn4)c5ccccc5"}, {"compound_id": 3195300, "pref_name": "7-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-4-HYDROXY-3-(2-{4-METHOXY-2-[(SODIOOXY)SULFONYL]PHENYL}DIAZEN-1-YL)NAPHTHALENE-2-SULFONATE", "inchikey": "KCZOPKRAMYITNC-ZQHSETAFSA-N", "inchi": "InChI=1S/C21H14ClF2N5O8S2/c1-37-11-3-5-13(14(8-11)38(31,32)33)28-29-17-15(39(34,35)36)7-9-6-10(2-4-12(9)18(17)30)25-20-16(22)19(23)26-21(24)27-20/h2-8,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)/b29-28+", "smiles": "COc1ccc(N=Nc2c(O)c3ccc(Nc4nc(F)nc(F)c4Cl)cc3cc2S(O)(=O)=O)c(c1)S(O)(=O)=O"}, {"compound_id": 3202819, "pref_name": "2H-ANTHRA[1,2-D][1,3]OXAZINE-4,7,12(1H)-TRIONE, 6-NITRO-", "inchikey": "RASPFILDTJZROS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H8N2O6/c19-14-7-3-1-2-4-8(7)15(20)12-11(14)10(18(22)23)5-9-13(12)17-6-24-16(9)21/h1-5,17H,6H2", "smiles": "[O-][N+](=O)c1cc2c(NCOC2=O)c2c1C(=O)c1c(cccc1)C2=O"}, {"compound_id": 3233806, "pref_name": "ETHYL 3-HYDROXY-3-PHENYLPROPIONATE", "inchikey": "DVIBDQWVFHDBOP-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3", "smiles": "CCOC(=O)CC(O)c1ccccc1"}, {"compound_id": 3441979, "pref_name": "PERENNIPORIDE B", "inchikey": "WZZOARZEYMJHRI-KZULUSFZSA-N", "inchi": "InChI=1S/C18H22O8/c1-5-9-13(24-2)6-10-15(16(9)21)11(19)7-14(25-3)18(10,23)8-12(20)17(22)26-4/h6-7,12,20-21,23H,5,8H2,1-4H3/t12-,18-/m1/s1", "smiles": "CCc1c(O)c2C(=O)C=C(OC)[C@@](O)(C[C@@H](O)C(=O)OC)c2cc1OC"}, {"compound_id": 3441493, "pref_name": "2-TERT-BUTYL-4-CHLORO-5-((5-M-TOLYL-1,3,4-THIADIAZOL-2-YL)METHOXY)PYRIDAZIN-3(2H)-ONE", "inchikey": "FTUOBTONKWRZDF-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19ClN4O2S/c1-11-6-5-7-12(8-11)16-22-21-14(26-16)10-25-13-9-20-23(18(2,3)4)17(24)15(13)19/h5-9H,10H2,1-4H3", "smiles": "Cc1cccc(c1)c2nnc(COC3=C(Cl)C(=O)N(N=C3)C(C)(C)C)s2"}, {"compound_id": 3219967, "pref_name": "CYCLOPYRRONIUM BROMIDE", "inchikey": "ALFZXSYVXNSOBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H30NO2/c1-3-21(2)14-13-18(15-21)23-20(22)19(17-11-7-8-12-17)16-9-5-4-6-10-16/h4-6,9-10,17-19H,3,7-8,11-15H2,1-2H3/q+1", "smiles": "[Br-].CC[N+]1(C)CCC(C1)OC(=O)C(C2CCCC2)c3ccccc3"}, {"compound_id": 3214318, "pref_name": "N,N-DIPHENYLACETAMIDINE", "inchikey": "DXFZMBRFLWIORG-UHFFFAOYSA-N", "inchi": "InChI=1/C14H14N2/c1-12(15)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,1H3", "smiles": "N=C(N(C=1C=CC=CC1)C=2C=CC=CC2)C"}, {"compound_id": 3243114, "pref_name": "5,6-EPOXY-RETINOIC ACID", "inchikey": "KEEHJLBAOLGBJZ-WEDZBJJJSA-N", "inchi": "InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+", "smiles": "C/C(=CC=CC(=CC(=O)O)C)/C=C/C12C(C)(C)CCCC1(C)O2"}, {"compound_id": 3236410, "pref_name": "4,5,6,7-TETRAHYDRO-3-PHENYL-1H-INDAZOLE", "inchikey": "HZICBKDUOSCVSH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)14-15-13/h1-3,6-7H,4-5,8-9H2,(H,14,15)", "smiles": "C1CCc2c(C1)[nH]nc2c1ccccc1"}, {"compound_id": 3195142, "pref_name": "N-[3-(METHOXYDIMETHYLSILYL)PROPYL]ETHYLENEDIAMINE", "inchikey": "GDYNEEHLNBYCLY-UHFFFAOYSA-N", "inchi": "InChI=1/C8H22N2OSi/c1-11-12(2,3)8-4-6-10-7-5-9/h10H,4-9H2,1-3H3", "smiles": "O(C)[Si](C)(C)CCCNCCN"}, {"compound_id": 3243910, "pref_name": "2-HEXYLCYCLOPENTANONE", "inchikey": "JTHVYOIHZNYRCC-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h10H,2-9H2,1H3", "smiles": "CCCCCCC1CCCC1=O"}, {"compound_id": 3446495, "pref_name": "7-OCTYLOXYCOUMARIN", "inchikey": "VIEXWWDWANUXAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22O3/c1-2-3-4-5-6-7-12-19-15-10-8-14-9-11-17(18)20-16(14)13-15/h8-11,13H,2-7,12H2,1H3", "smiles": "CCCCCCCCOc1ccc2C=CC(=O)Oc2c1"}, {"compound_id": 3457513, "pref_name": "7-(5-CHLORO-2-HYDROXY-3-IODOPHENYL)-4-(3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-4YL)-3,7-DIMETHYL-1-PHENYL-4,6,7,8-TETRAHYDROPYRAZOLO[4',3':5,6]PYRANO[2,3-D]PYRIMIDIN-5(1H)-ONE", "inchikey": "SCOYRPVAVNZADG-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H27Cl2IN6O3/c1-20-29-30(26-19-45(24-9-5-3-6-10-24)44-32(26)21-13-15-22(38)16-14-21)31-34(48)41-37(2,27-17-23(39)18-28(40)33(27)47)42-35(31)49-36(29)46(43-20)25-11-7-4-8-12-25/h3-19,30,42,47H,1-2H3,(H,41,48)", "smiles": "Cc1nn(c2OC3=C(C(c4cn(nc4c5ccc(Cl)cc5)c6ccccc6)c12)C(=O)NC(C)(N3)c7cc(Cl)cc(I)c7O)c8ccccc8"}, {"compound_id": 3255958, "pref_name": "2-[(4-ISOCYANATOCYCLOHEXYL)METHYL]-P-TOLYL ISOCYANATE", "inchikey": "YJEOUNRXNGWUTL-UHFFFAOYSA-N", "inchi": "InChI=1/C16H18N2O2/c1-12-2-7-16(18-11-20)14(8-12)9-13-3-5-15(6-4-13)17-10-19/h2,7-8,13,15H,3-6,9H2,1H3", "smiles": "O=C=NC1=CC=C(C=C1CC2CCC(N=C=O)CC2)C"}, {"compound_id": 3216945, "pref_name": "2,2':6',2''-TERPYRIDINE", "inchikey": "DRGAZIDRYFYHIJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H", "smiles": "c1cnc(cc1)c1cccc(n1)c1ccccn1"}, {"compound_id": 3439344, "pref_name": "1-BENZYL-5-(4-CHLOROPHENYL)-4-(2,4-DICHLOROPHENYL)-1H-1,2,3-TRIAZOLE", "inchikey": "UNOCVRDUYYKIOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H14Cl3N3/c22-16-8-6-15(7-9-16)21-20(18-11-10-17(23)12-19(18)24)25-26-27(21)13-14-4-2-1-3-5-14/h1-12H,13H2", "smiles": "Clc1ccc(cc1)c2c(nnn2Cc3ccccc3)c4ccc(Cl)cc4Cl"}, {"compound_id": 3196189, "pref_name": "SODIUM BROMIDE (NABR)", "inchikey": "JHJLBTNAGRQEKS-UHFFFAOYSA-M", "inchi": "InChI=1S/BrH.Na/h1H;/q;+1/p-1", "smiles": "[Na+].[Br-]"}, {"compound_id": 3202002, "pref_name": "ETHYL 7-CHLORO-2-OXOHEPTANOATE", "inchikey": "YJJLIIMRHGRCFM-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H15ClO3/c1-2-13-9(12)8(11)6-4-3-5-7-10/h2-7H2,1H3", "smiles": "CCOC(=O)C(=O)CCCCCCl"}, {"compound_id": 2128527, "pref_name": "TREHALOSE", "inchikey": "HDTRYLNUVZCQOY-LIZSDCNHSA-N", "inchi": "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1", "smiles": "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3449984, "pref_name": "4-(4-TERT-BUTYLPHENOXY)-N-((4,5-DIMETHOXY-2-METHYL-3,6-DIOXOCYCLOHEXA-1,4-DIENYL)METHYL)BENZAMIDE", "inchikey": "AGARXQQSWHASHI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H29NO6/c1-16-21(23(30)25(33-6)24(32-5)22(16)29)15-28-26(31)17-7-11-19(12-8-17)34-20-13-9-18(10-14-20)27(2,3)4/h7-14H,15H2,1-6H3,(H,28,31)", "smiles": "COC1=C(OC)C(=O)C(=C(C)C1=O)CNC(=O)c2ccc(Oc3ccc(cc3)C(C)(C)C)cc2"}, {"compound_id": 3212018, "pref_name": "2,6-DINITRO-N-(2-NITROPHENYL)ANILINE", "inchikey": "VZKAEJHHEJIINU-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N4O6/c17-14(18)9-5-2-1-4-8(9)13-12-10(15(19)20)6-3-7-11(12)16(21)22/h1-7,13H", "smiles": "[O-][N+](=O)c1cccc(c1Nc1c(cccc1)[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3253079, "pref_name": "ETHYL 4-NITRO-3-PHENYL-L-ALANINATE MONOHYDROCHLORIDE", "inchikey": "HHZUMTWHYNIFOC-PPHPATTJSA-N", "inchi": "InChI=1S/C11H14N2O4/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16/h3-6,10H,2,7,12H2,1H3/t10-/m0/s1", "smiles": "[Cl-].CCOC(=O)[C@@H](N)Cc1ccc(cc1)[N+](=O)[O-].[H+]"}, {"compound_id": 3261184, "pref_name": "DISODIUM 7-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "HJORILXJGREZJU-UHFFFAOYSA-L", "inchi": "InChI=1/C21H14ClF2N5O8S2.2Na/c1-37-11-3-5-13(14(8-11)38(31,32)33)28-29-17-15(39(34,35)36)7-9-6-10(2-4-12(9)18(17)30)25-20-16(22)19(23)26-21(24)27-20;;/h2-8,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].Clc4c(Nc2cc3cc(c(N=Nc1ccc(OC)cc1S([O-])(=O)=O)c(O)c3cc2)S([O-])(=O)=O)nc(F)nc4F"}, {"compound_id": 3209601, "pref_name": "(2-CHLORO-1-METHYLETHYL) BIS(2-CHLOROPROPYL) PHOSPHATE", "inchikey": "WDLBXPUJJVVRGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H18Cl3O4P/c1-7(11)5-14-17(13,15-6-8(2)12)16-9(3)4-10/h7-9H,4-6H2,1-3H3", "smiles": "CC(Cl)COP(=O)(OCC(C)Cl)OC(C)CCl"}, {"compound_id": 3209536, "pref_name": "1-(4,6,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE", "inchikey": "RPBGCXLSUJNODQ-UHFFFAOYSA-N", "inchi": "InChI=1/C13H20O/c1-5-6-12(14)11-8-7-10(2)9-13(11,3)4/h5-7,11H,8-9H2,1-4H3", "smiles": "O=C(C=CC)C1CC=C(C)CC1(C)C"}, {"compound_id": 3198065, "pref_name": "(1,1'-BICYCLOHEXYL)-1-CARBOXYLIC ACID", "inchikey": "SJSRFXJWBKOROD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h11H,1-10H2,(H,14,15)", "smiles": "OC(=O)C1(CCCCC1)C1CCCCC1"}, {"compound_id": 3448601, "pref_name": "(2S,5R)-5-METHYL-2-(3-(TRIFLUOROMETHYL)BENZYL)MORPHOLIN-3-ONE", "inchikey": "SPUSRMYNUNJQKE-KCJUWKMLSA-N", "inchi": "InChI=1S/C13H14F3NO2/c1-8-7-19-11(12(18)17-8)6-9-3-2-4-10(5-9)13(14,15)16/h2-5,8,11H,6-7H2,1H3,(H,17,18)/t8-,11+/m1/s1", "smiles": "C[C@@H]1CO[C@@H](Cc2cccc(c2)C(F)(F)F)C(=O)N1"}, {"compound_id": 3240387, "pref_name": "INOSITOL 1,3,4,5,6-PENTAKISPHOSPHATE", "inchikey": "CTPQAXVNYGZUAJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)", "smiles": "OC1C(O[P](O)(O)=O)C(O[P](O)(O)=O)C(O[P](O)(O)=O)C(O[P](O)(O)=O)C1O[P](O)(O)=O"}, {"compound_id": 2319959, "pref_name": "TBA-7371", "inchikey": "VDRYGTNDKXIPSK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)", "smiles": "COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C"}, {"compound_id": 3431880, "pref_name": "CIS-N-(4-(4-AMINO-1-(4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYL)-5,7-DICHLOROBENZO[D]OXAZOL-2-AMINE", "inchikey": "OKYKKFLCZPGQHI-OYRHEFFESA-N", "inchi": "InChI=1S/C29H31Cl2N9O/c1-38-10-12-39(13-11-38)20-6-8-21(9-7-20)40-28-24(27(32)33-16-34-28)25(37-40)17-2-4-19(5-3-17)35-29-36-23-15-18(30)14-22(31)26(23)41-29/h2-5,14-16,20-21H,6-13H2,1H3,(H,35,36)(H2,32,33,34)/t20-,21+", "smiles": "CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3nc(c4ccc(Nc5oc6c(Cl)cc(Cl)cc6n5)cc4)c7c(N)ncnc37"}, {"compound_id": 3455464, "pref_name": "N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)-N-(4-PROPYLPHENYL)ACETAMIDE", "inchikey": "APKYYNBPPQLLGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H19F3N2O3/c1-4-5-12-6-8-13(9-7-12)22(3)14(23)10-24-16-11(2)15(21-25-16)17(18,19)20/h6-9H,4-5,10H2,1-3H3", "smiles": "CCCc1ccc(cc1)N(C)C(=O)COc2onc(c2C)C(F)(F)F"}, {"compound_id": 3245765, "pref_name": "5-METHYL-6-(3-METHYL-2-BUTENYL)CYCLOHEX-4-ENE-1,2-DICARBOXYLIC ANHYDRIDE", "inchikey": "AGZIMYNWLBIRKX-UHFFFAOYSA-N", "inchi": "InChI=1/C28H38O7/c1-15(2)7-11-19-17(5)9-13-21(25(29)30)23(19)27(33)35-28(34)24-20(12-8-16(3)4)18(6)10-14-22(24)26(31)32/h7-10,19-24H,11-14H2,1-6H3,(H,29,30)(H,31,32)", "smiles": "O=C(O)C1CC=C(C)C(CC=C(C)C)C1C(=O)OC(=O)C2C(C(=O)O)CC=C(C)C2CC=C(C)C"}, {"compound_id": 3226798, "pref_name": "2,5-DICHLOROPYRIDINE", "inchikey": "GCTFDMFLLBCLPF-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Cl2N/c6-4-1-2-5(7)8-3-4/h1-3H", "smiles": "Clc1cnc(Cl)cc1"}, {"compound_id": 3212760, "pref_name": "7-METHOXY-1-BENZOFURAN-3(2H)-ONE", "inchikey": "QSJBSTJSAZCHSA-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c1-11-8-4-2-3-6-7(10)5-12-9(6)8/h2-4H,5H2,1H3", "smiles": "COc1cccc2C(=O)COc12"}, {"compound_id": 3449469, "pref_name": "(1R,5R)-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 2-NAPHTHOATE", "inchikey": "VPKSJPDNBZRWHP-IAGOWNOFSA-N", "inchi": "InChI=1S/C19H21NO2/c1-20-16-8-9-17(20)12-18(11-16)22-19(21)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10,16-18H,8-9,11-12H2,1H3/t16-,17-/m1/s1", "smiles": "CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)c3ccc4ccccc4c3"}, {"compound_id": 3261542, "pref_name": "4-CYCLOPENTENE-1,3-DIONE", "inchikey": "MCFZBCCYOPSZLG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2", "smiles": "O=C1CC(=O)C=C1"}, {"compound_id": 3204402, "pref_name": "2,4-D-ETHYL ESTER", "inchikey": "JSLBZIVMVVHMDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10Cl2O3/c1-2-14-10(13)6-15-9-4-3-7(11)5-8(9)12/h3-5H,2,6H2,1H3", "smiles": "CCOC(=O)COc1c(Cl)cc(Cl)cc1"}, {"compound_id": 3453814, "pref_name": "N-(3,4-DIETHOXY-5-METHYLPHENYL)-N'-ETHOXYFORMIMIDAMIDE", "inchikey": "PSZXTSNEINPSLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22N2O3/c1-5-17-13-9-12(15-10-16-19-7-3)8-11(4)14(13)18-6-2/h8-10H,5-7H2,1-4H3,(H,15,16)", "smiles": "CCO\\N=C\\Nc1cc(C)c(OCC)c(OCC)c1"}, {"compound_id": 3427282, "pref_name": "SID29217669 ", "inchikey": "OTZVBZFYMFTYKH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2", "smiles": "Nc1sc2CCCCc2c1C(=O)c3ccc(Cl)cc3"}, {"compound_id": 3215500, "pref_name": "2(3 OR 4)-(7,7-DIMETHYLBICYCLO[2.2.1]HEPT-2-YL)CYCLOHEXAN-1-OL", "inchikey": "QXPIZWAQIIGDDU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H26O/c1-15(2)10-7-8-13(15)12(9-10)11-5-3-4-6-14(11)16/h10-14,16H,3-9H2,1-2H3", "smiles": "CC1(C)C2CCC1C(C2)C3CCCCC3O"}, {"compound_id": 3248703, "pref_name": "IPRIFLAVONE", "inchikey": "SFBODOKJTYAUCM-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3", "smiles": "CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3"}, {"compound_id": 3257556, "pref_name": "3,5-DICHLORO-2,6-DIFLUOROPYRIDIN-4-AMINE", "inchikey": "BEGINUFBBRTGBH-UHFFFAOYSA-N", "inchi": "InChI=1/C5H2Cl2F2N2/c6-1-3(10)2(7)5(9)11-4(1)8/h(H2,10,11)", "smiles": "FC=1N=C(F)C(Cl)=C(N)C1Cl"}, {"compound_id": 3443265, "pref_name": "ETHYL 2-(3-METHYL-2-OXOQUINOXALIN-1(2H)-YL)ACETATE", "inchikey": "XTUQUMUVNSDLSJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O3/c1-3-18-12(16)8-15-11-7-5-4-6-10(11)14-9(2)13(15)17/h4-7H,3,8H2,1-2H3", "smiles": "CCOC(=O)CN1C(=O)C(=Nc2ccccc12)C"}, {"compound_id": 3240809, "pref_name": "4-(1,1,3,3-TETRAMETHYLBUTYL)PYROCATECHOL", "inchikey": "BOTKTAZUSYVSFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-13(2,3)9-14(4,5)10-6-7-11(15)12(16)8-10/h6-8,15-16H,9H2,1-5H3", "smiles": "CC(C)(C)CC(C)(C)c1ccc(O)c(O)c1"}, {"compound_id": 3459698, "pref_name": "N'-(3-FLUOROBENZYLIDENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE", "inchikey": "DQYCVJUSSQDPRT-RPPGKUMJSA-N", "inchi": "InChI=1S/C20H14F4N4O/c21-15-6-1-4-13(10-15)12-26-28-19(29)17-8-3-9-25-18(17)27-16-7-2-5-14(11-16)20(22,23)24/h1-12H,(H,25,27)(H,28,29)/b26-12+", "smiles": "Fc1cccc(\\C=N\\NC(=O)c2cccnc2Nc3cccc(c3)C(F)(F)F)c1"}, {"compound_id": 3232717, "pref_name": "PHENOL, 4,4'-(2,2,2-TRIFLUORO-1-(TRIFLUOROMETHYL)ETHYLIDENE)BIS-", "inchikey": "MEMADLITSPCZKR-UHFFFAOYSA-M", "inchi": "InChI=1S/C25H22P.C15H10F6O2/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-20H,21H2;1-8,22-23H/q+1;/p-1", "smiles": "OC1=CC=C(C=C1)C(C1=CC=C([O-])C=C1)(C(F)(F)F)C(F)(F)F.C(C1=CC=CC=C1)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1"}, {"compound_id": 3233174, "pref_name": "BENZOIC ACID, 3,5-DIMETHYL-", "inchikey": "UMVOQQDNEYOJOK-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)", "smiles": "Cc1cc(cc(C)c1)C(=O)O"}, {"compound_id": 3192956, "pref_name": "C17-ALKYL 3 ETHYL SULFATE", "inchikey": "PEOHIRWOSLUGIW-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H48O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-18-19-28-20-21-29-22-23-30-31(24,25)26/h2-23H2,1H3,(H,24,25,26)", "smiles": "OS(OCCOCCOCCOCCCCCCCCCCCCCCCCC)(=O)=O"}, {"compound_id": 3439180, "pref_name": "N-(4-((3-BUTYL-5-(CYCLOHEXYLMETHYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE", "inchikey": "HAKRBCGWYVDRSE-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H34N8OS/c1-2-3-13-25-30-33-28(38-19-21-9-5-4-6-10-21)36(25)18-20-14-16-22(17-15-20)29-27(37)24-12-8-7-11-23(24)26-31-34-35-32-26/h7-8,11-12,14-17,21H,2-6,9-10,13,18-19H2,1H3,(H,29,37)(H,31,32,34,35)", "smiles": "CCCCc1nnc(SCC2CCCCC2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3"}, {"compound_id": 3225351, "pref_name": "ETHANOL, 2-(PROPYLAMINO)-", "inchikey": "BCLSJHWBDUYDTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H13NO/c1-2-3-6-4-5-7/h6-7H,2-5H2,1H3", "smiles": "CCCNCCO"}, {"compound_id": 3227910, "pref_name": "FENAMIPHOS", "inchikey": "ZCJPOPBZHLUFHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)", "smiles": "CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C"}, {"compound_id": 3441039, "pref_name": "METHYL 3-(3,5-DIMETHOXYPHENYL)PROPENOATE", "inchikey": "SPYLOSISVANWEF-SNAWJCMRSA-N", "inchi": "InChI=1S/C12H14O4/c1-14-10-6-9(4-5-12(13)16-3)7-11(8-10)15-2/h4-8H,1-3H3/b5-4+", "smiles": "COC(=O)\\C=C\\c1cc(OC)cc(OC)c1"}, {"compound_id": 3223417, "pref_name": "5-AMINO-N-BUTYL-2-METHOXYBENZENESULPHONAMIDE", "inchikey": "UDWDZYCRDRQOCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18N2O3S/c1-3-4-7-13-17(14,15)11-8-9(12)5-6-10(11)16-2/h5-6,8,13H,3-4,7,12H2,1-2H3", "smiles": "CCCCNS(=O)(=O)c1cc(N)ccc1OC"}, {"compound_id": 3446160, "pref_name": "2-(N'-CYCLOHEXYLIDENE-HYDRAZINO)-3-(3-METHOXYPHENYL)-3H-QUINAZOLIN-4-ONE", "inchikey": "CCYADPIHAIKYAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22N4O2/c1-27-17-11-7-10-16(14-17)25-20(26)18-12-5-6-13-19(18)22-21(25)24-23-15-8-3-2-4-9-15/h5-7,10-14H,2-4,8-9H2,1H3,(H,22,24)", "smiles": "COc1cccc(c1)N2C(=O)c3ccccc3N=C2NN=C4CCCCC4"}, {"compound_id": 3210052, "pref_name": "1,1'-(DECANE-1,10-DIYL)BIS(IMIDAZOLINE-2,4-DIONE)", "inchikey": "QQXACZIVVABZFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H26N4O4/c21-13-11-19(15(23)17-13)9-7-5-3-1-2-4-6-8-10-20-12-14(22)18-16(20)24/h1-12H2,(H,17,21,23)(H,18,22,24)", "smiles": "O=C1CN(CCCCCCCCCCN2CC(=O)NC2=O)C(=O)N1"}, {"compound_id": 3208655, "pref_name": "2,5,8,11,14,17,20,23-OCTAOXATETRACOSANE", "inchikey": "RQIOWVGTLVTEFX-UHFFFAOYSA-N", "inchi": "InChI=1/C16H34O8/c1-17-3-5-19-7-9-21-11-13-23-15-16-24-14-12-22-10-8-20-6-4-18-2/h3-16H2,1-2H3", "smiles": "O(C)CCOCCOCCOCCOCCOCCOCCOC"}, {"compound_id": 3203303, "pref_name": "3-CHLOROPROPIONAMIDE", "inchikey": "JQDXZJYAUSVHDH-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6ClNO/c4-2-1-3(5)6/h1-2H2,(H2,5,6)", "smiles": "O=C(N)CCCl"}, {"compound_id": 3199549, "pref_name": "METHYL 4-[1-[[(2,4-DICHLOROPHENYL)AMINO]CARBONYL]-3,3-DIMETHYL-2-OXOBUTOXY]BENZOATE", "inchikey": "PCTGLIYVNCBXCA-UHFFFAOYSA-N", "inchi": "InChI=1/C21H21Cl2NO5/c1-21(2,3)18(25)17(19(26)24-16-10-7-13(22)11-15(16)23)29-14-8-5-12(6-9-14)20(27)28-4/h5-11,17H,1-4H3,(H,24,26)", "smiles": "O=C(OC)C1=CC=C(OC(C(=O)NC2=CC=C(Cl)C=C2Cl)C(=O)C(C)(C)C)C=C1"}, {"compound_id": 3238463, "pref_name": "1-ETHOXY-1-(3-METHYLBUTOXY)-3-METHYLBUTANE", "inchikey": "UYMMPSOSUQAQTL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H26O2/c1-6-13-12(9-11(4)5)14-8-7-10(2)3/h10-12H,6-9H2,1-5H3", "smiles": "CC(C)CCOC(OCC)CC(C)C"}, {"compound_id": 3449225, "pref_name": "3,7-DIMETHYLOCT-6-ENYL 3-(4-HYDROXYPHENYL)ACRYLATE", "inchikey": "HZZRAVZWWWKKMU-FMIVXFBMSA-N", "inchi": "InChI=1S/C19H26O3/c1-15(2)5-4-6-16(3)13-14-22-19(21)12-9-17-7-10-18(20)11-8-17/h5,7-12,16,20H,4,6,13-14H2,1-3H3/b12-9+", "smiles": "CC(CCOC(=O)\\C=C\\c1ccc(O)cc1)CCC=C(C)C"}, {"compound_id": 3453335, "pref_name": "4-CHLORO-3-ETHYL-N-(4-ISOPROPYLBENZYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UETPYFBHOWCOKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22ClN3O/c1-5-14-15(18)16(21(4)20-14)17(22)19-10-12-6-8-13(9-7-12)11(2)3/h6-9,11H,5,10H2,1-4H3,(H,19,22)", "smiles": "CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)C)c1Cl"}, {"compound_id": 3228833, "pref_name": "N2-ACETYL-L-GLUTAMINE", "inchikey": "KSMRODHGGIIXDV-YFKPBYRVSA-N", "inchi": "InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1", "smiles": "CC(=O)N[C@@H](CCC(N)=O)C(O)=O"}, {"compound_id": 3258590, "pref_name": "3,4-DIFLUOROBENZYL ALCOHOL", "inchikey": "GNQLTCVBSGVGHC-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6F2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2", "smiles": "FC1=CC=C(C=C1F)CO"}, {"compound_id": 3260819, "pref_name": "BICYCLO[3.1.1]HEPTANE-3-CARBOXALDEHYDE, 2,6,6-TRIMETHYL-", "inchikey": "VUNCLQCPKWLBRY-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18O/c1-7-8(6-12)4-9-5-10(7)11(9,2)3/h6-10H,4-5H2,1-3H3", "smiles": "CC1C2CC(CC1C=O)C2(C)C"}, {"compound_id": 3253851, "pref_name": "2,4-D-PICLORAM MIXTURE", "inchikey": "FOWJBJHXTGLGGG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4Cl3NO2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,11H2,(H,12,13)", "smiles": "CC(O)CN(CC(C)O)CC(C)O.Nc1c(Cl)c(Cl)cc(C(O)=O)c1Cl.OC(=O)COc2ccc(Cl)cc2Cl"}, {"compound_id": 3430217, "pref_name": "2-(2-(3-CHLORO-4-FLUOROPHENYLIMINO)-3-METHYL-2,3-DIHYDROTHIAZOL-4-YL)-N-(4-ETHOXYPHENYL)ACETAMIDE", "inchikey": "HPJJLHYWWFUEGX-GFMRDNFCSA-N", "inchi": "InChI=1S/C20H19ClFN3O2S/c1-3-27-16-7-4-13(5-8-16)23-19(26)11-15-12-28-20(25(15)2)24-14-6-9-18(22)17(21)10-14/h4-10,12H,3,11H2,1-2H3,(H,23,26)/b24-20-", "smiles": "CCOc1ccc(NC(=O)CC2=CS\\C(=N/c3ccc(F)c(Cl)c3)\\N2C)cc1"}, {"compound_id": 3202143, "pref_name": "1-BUTANAMINE, N-BUTYL-N-METHYL-", "inchikey": "MTHFROHDIWGWFD-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H21N/c1-4-6-8-10(3)9-7-5-2/h4-9H2,1-3H3", "smiles": "CCCC[NH+](C)CCCC"}, {"compound_id": 3458740, "pref_name": "4-METHOXY-2-{[(5-METHOXY-1H-BENZIMIDAZOL-2-YL)SULFINYL]METHYL}-5-PHENYLTHIENO-[2,3-D]PYRIMIDINE", "inchikey": "RNVQTNKREISLKY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18N4O3S2/c1-28-14-8-9-16-17(10-14)24-22(23-16)31(27)12-18-25-20(29-2)19-15(11-30-21(19)26-18)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,23,24)", "smiles": "COc1ccc2[nH]c(nc2c1)[S+]([O-])Cc3nc(OC)c4c(csc4n3)c5ccccc5"}, {"compound_id": 3205552, "pref_name": "PYRAZINE, 2-ETHYL-3-(METHYLTHIO)-", "inchikey": "XYHPPOMSLGJAAM-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2S/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3", "smiles": "CCc1nccnc1SC"}, {"compound_id": 3428943, "pref_name": "2,3,5-TRI(AZIRIDIN-1-YL)-6-FLUOROCYCLOHEXA-2,5-DIENE-1,4-DIONE ", "inchikey": "PHOOFVBPSXCNTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12FN3O2/c13-7-8(14-1-2-14)12(18)10(16-5-6-16)9(11(7)17)15-3-4-15/h1-6H2", "smiles": "FC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)N4CC4"}, {"compound_id": 3428659, "pref_name": "3-(4-(DIMETHYLAMINO)PHENYL)-1-(4-NITROPHENYL)PROP-2-EN-1-ONE ", "inchikey": "QIJHFXFAZCYBGP-LFYBBSHMSA-N", "inchi": "InChI=1S/C17H16N2O3/c1-18(2)15-8-3-13(4-9-15)5-12-17(20)14-6-10-16(11-7-14)19(21)22/h3-12H,1-2H3/b12-5+", "smiles": "CN(C)c1ccc(\\C=C\\C(=O)c2ccc(cc2)[N+](=O)[O-])cc1"}, {"compound_id": 3198050, "pref_name": "DICHLOROMETHYLTRIMETHYLSILANE", "inchikey": "XJTUNBKAWATELL-UHFFFAOYSA-N", "inchi": "InChI=1/C4H10Cl2Si/c1-7(2,3)4(5)6/h4H,1-3H3", "smiles": "ClC(Cl)[Si](C)(C)C"}, {"compound_id": 3243338, "pref_name": "ETHYL (E)-OCT-3-ENOATE", "inchikey": "BCMYNNIPTQUKAC-BQYQJAHWSA-N", "inchi": "InChI=1/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3", "smiles": "O=C(OCC)CC=CCCCC"}, {"compound_id": 3197568, "pref_name": "MEFECLORAZINE AND ITS SALTS", "inchikey": "RSXQCTKWWMNAOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25ClN2O2/c1-24-19-7-6-16(14-20(19)25-2)8-9-22-10-12-23(13-11-22)18-5-3-4-17(21)15-18/h3-7,14-15H,8-13H2,1-2H3", "smiles": "COc1ccc(CCN2CCN(CC2)c3cccc(Cl)c3)cc1OC"}, {"compound_id": 3210783, "pref_name": "PYRAZOL-3-YLAMINE", "inchikey": "JVVRJMXHNUAPHW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5N3/c4-3-1-2-5-6-3/h1-2H,(H3,4,5,6)", "smiles": "Nc1ccn[nH]1"}, {"compound_id": 3250175, "pref_name": "PYRIDINIUM, 1-HEXADECYL-4-METHYL-, BROMIDE", "inchikey": "PFAUBIHDAOTBBK-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H40N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20-17-22(2)18-21-23/h17-18,20-21H,3-16,19H2,1-2H3/q+1", "smiles": "[Br-].CCCCCCCCCCCCCCCC[n+]1ccc(C)cc1"}, {"compound_id": 3226336, "pref_name": "N-[(TERT-BUTOXY)CARBONYL]-L-VALINE", "inchikey": "SZXBQTSZISFIAO-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)", "smiles": "CC(C)C(NC(=O)OC(C)(C)C)C(O)=O"}, {"compound_id": 3430002, "pref_name": "1-(5-METHYLPYRIDIN-2-YL)-3-PHENETHYLTHIOUREA ", "inchikey": "FTLVKPIQAUANGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H17N3S/c1-12-7-8-14(17-11-12)18-15(19)16-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,16,17,18,19)", "smiles": "Cc1ccc(NC(=S)NCCc2ccccc2)nc1"}, {"compound_id": 3234353, "pref_name": "1-(ISOPROPYLTHIO)-4-NITROBENZENE", "inchikey": "AZXGKMBWQRKTQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H11NO2S/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3", "smiles": "CC(C)Sc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3430276, "pref_name": "1-(4-(3-AMINO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)PHENYL)-3-(3-CHLOROPHENYL)UREA", "inchikey": "BEEFOSWSKBSHCE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H15ClN6O/c20-12-2-1-3-14(10-12)24-19(27)23-13-6-4-11(5-7-13)15-8-9-22-18-16(15)17(21)25-26-18/h1-10H,(H2,23,24,27)(H3,21,22,25,26)", "smiles": "Nc1n[nH]c2nccc(c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12"}, {"compound_id": 3228587, "pref_name": "2,5-DIOXO-1,3-DIAZOLIDIN-4-YLACETIC ACID", "inchikey": "DQQLZADYSWBCOX-UHFFFAOYSA-N", "inchi": "InChI=1/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)", "smiles": "O=C1NC(=O)C(N1)CC(=O)O"}, {"compound_id": 3259089, "pref_name": "HEXANAMIDE, 6-HYDROXY-N,N-BIS(2-HYDROXYETHYL)-", "inchikey": "ISYSXHXTFFZRKN-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H21NO4/c12-7-3-1-2-4-10(15)11(5-8-13)6-9-14/h12-14H,1-9H2", "smiles": "OCCCCCC(=O)N(CCO)CCO"}, {"compound_id": 3460514, "pref_name": "N-(2-FLUOROBENZYL)-2-[(3-METHYL-2-OXO-2H-[1,2,4]TRIAZINO[2,3-C]QUINAZOLINE-6-YL)THIO]ACETAMIDE", "inchikey": "CIRJDTKXGPVTTQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H16FN5O2S/c1-12-19(28)24-18-14-7-3-5-9-16(14)23-20(26(18)25-12)29-11-17(27)22-10-13-6-2-4-8-15(13)21/h2-9H,10-11H2,1H3,(H,22,27)", "smiles": "CC1=NN2C(=Nc3ccccc3C2=NC1=O)SCC(=O)NCc4ccccc4F"}, {"compound_id": 3235093, "pref_name": "2-[FORMYL(METHYL)AMINO]-5,6-DIMETHYLPYRIMIDIN-4-YL DIMETHYLCARBAMATE", "inchikey": "GDEAMEURJBBCOQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N4O3/c1-7-8(2)12-10(15(5)6-16)13-9(7)18-11(17)14(3)4/h6H,1-5H3", "smiles": "CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C=O"}, {"compound_id": 3222495, "pref_name": "PHENOL, 4,4',4''-(1-METHYL-1-PROPANYL-3-YLIDENE)TRIS 2-(1,1-DIMETHYLETHYL)-5-METHYL-", "inchikey": "PRWJPWSKLXYEPD-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H52O3/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(40)17-24(27)4/h15-21,28,38-40H,14H2,1-13H3", "smiles": "CC(CC(c1cc(c(O)cc1C)C(C)(C)C)c1cc(c(O)cc1C)C(C)(C)C)c1cc(c(O)cc1C)C(C)(C)C"}, {"compound_id": 3244926, "pref_name": "ETHANESULFONIC ACID, 2-[[(4-AMINO-2,5-DICHLOROPHENYL)SULFONYL]AMINO]-", "inchikey": "OCKRQFFXSXLNBJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10Cl2N2O5S2/c9-5-4-8(6(10)3-7(5)11)19(16,17)12-1-2-18(13,14)15/h3-4,12H,1-2,11H2,(H,13,14,15)", "smiles": "Nc1cc(Cl)c(cc1Cl)S(=O)(=O)NCCS(=O)(=O)O"}, {"compound_id": 3235965, "pref_name": "4-METHOXYBENZYL [[(2,5-DIOXO-1-PYRROLIDINYL)OXY]CARBONYL](4-HYDROXYPHENYL)ACETATE", "inchikey": "BMLAWWXMVBJBGP-UHFFFAOYSA-N", "inchi": "InChI=1/C21H19NO8/c1-28-16-8-2-13(3-9-16)12-29-20(26)19(14-4-6-15(23)7-5-14)21(27)30-22-17(24)10-11-18(22)25/h2-9,19,23H,10-12H2,1H3", "smiles": "O=C(ON1C(=O)CCC1=O)C(C(=O)OCC2=CC=C(OC)C=C2)C3=CC=C(O)C=C3"}, {"compound_id": 3253323, "pref_name": "2,2-DICHLOROBICYCLO[2.2.1]HEPTANE", "inchikey": "AVUURMDQMOTMIU-UHFFFAOYSA-N", "inchi": "InChI=1/C7H10Cl2/c8-7(9)4-5-1-2-6(7)3-5/h5-6H,1-4H2", "smiles": "ClC1(Cl)CC2CCC1C2"}, {"compound_id": 3242548, "pref_name": "1,2,3,6-TETRAHYDRO-4-(4-METHYLPENT-3-ENYL)PHTHALIC ANHYDRIDE", "inchikey": "USHLVOCVVSTOQO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H18O3/c1-9(2)4-3-5-10-6-7-11-12(8-10)14(16)17-13(11)15/h4,6,11-12H,3,5,7-8H2,1-2H3", "smiles": "O=C1OC(=O)C2CC(=CCC12)CCC=C(C)C"}, {"compound_id": 3452322, "pref_name": "2-(2-((2,5-DIMETHOXYBENZYLIDENE)HYDRAZONO)-3-P-TOLYL-2,3-DIHYDROTHIAZOL-4-YL)BENZENE-1,4-DIOL", "inchikey": "ZTZLZPWSWHODCE-WTKIWQQCSA-N", "inchi": "InChI=1S/C25H23N3O4S/c1-16-4-6-18(7-5-16)28-22(21-13-19(29)8-10-23(21)30)15-33-25(28)27-26-14-17-12-20(31-2)9-11-24(17)32-3/h4-15,29-30H,1-3H3/b26-14+,27-25-", "smiles": "COc1ccc(OC)c(\\C=N\\N=C\\2/SC=C(N2c3ccc(C)cc3)c4cc(O)ccc4O)c1"}, {"compound_id": 3256858, "pref_name": "ETHYL 1,2,3,4-TETRAHYDRO-2,4-DIOXOPYRIMIDINE-5-CARBOXYLATE", "inchikey": "MKNYHTGOVKPZMU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2O4/c1-2-13-6(11)4-3-8-7(12)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,12)", "smiles": "CCOC(=O)c1c[nH]c(=O)[nH]c1=O"}, {"compound_id": 3223805, "pref_name": "TRIMETHOXYSILANE", "inchikey": "YUYCVXFAYWRXLS-UHFFFAOYSA-N", "inchi": "InChI=1/C3H10O3Si/c1-4-7(5-2)6-3/h7H,1-3H3", "smiles": "O(C)[SiH](OC)OC"}, {"compound_id": 3215352, "pref_name": "ALATRIOPRIL", "inchikey": "HJUXZNGHXWIRNF-WNSKOXEYSA-N", "inchi": "InChI=1S/C23H25NO6S/c1-15(21(26)28-13-17-7-5-4-6-8-17)24-22(27)23(3,31-16(2)25)12-18-9-10-19-20(11-18)30-14-29-19/h4-11,15H,12-14H2,1-3H3,(H,24,27)/t15-,23-/m0/s1", "smiles": "C[C@H](NC(=O)[C@](C)(Cc1ccc2OCOc2c1)SC(C)=O)C(=O)OCc3ccccc3"}, {"compound_id": 2126757, "pref_name": "FLUVOXAMINE", "inchikey": "CJOFXWAVKWHTFT-XSFVSMFZSA-N", "inchi": "InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+", "smiles": "COCCCC/C(=N\\OCCN)c1ccc(C(F)(F)F)cc1"}, {"compound_id": 3453620, "pref_name": "FLURIDONE", "inchikey": "IBMFYIVDYOTODR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12F3NO/c19-18(20,21)14-8-4-7-13(9-14)16-11-22-10-15(17(16)23)12-5-2-1-3-6-12/h1-11H,(H,22,23)", "smiles": "FC(F)(F)c1cccc(c1)C2=CNC=C(C2=O)c3ccccc3"}, {"compound_id": 3227860, "pref_name": "ETHANOL, 2,2'-IMINOBIS-, DIACETATE (ESTER)", "inchikey": "JYGXQTZBIRNFBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H15NO4/c1-7(10)12-5-3-9-4-6-13-8(2)11/h9H,3-6H2,1-2H3", "smiles": "CC(=O)OCCNCCOC(=O)C"}, {"compound_id": 3220873, "pref_name": "3A-HYDROXY-6-OXO-5A-CHOLAN-24-OIC ACID", "inchikey": "JWZBXKZZDYMDCJ-NYGMMZBPSA-N", "inchi": "InChI=1/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)", "smiles": "O=C(O)CCC(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C"}, {"compound_id": 3199366, "pref_name": "NP2EC", "inchikey": "JYQIQTZWGQBTGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34O5/c1-2-3-4-5-6-7-8-9-19-10-12-20(13-11-19)26-17-16-24-14-15-25-18-21(22)23/h10-13H,2-9,14-18H2,1H3,(H,22,23)", "smiles": "CCCCCCCCCc1ccc(cc1)OCCOCCOCC(=O)O"}, {"compound_id": 3459293, "pref_name": "METHYL 4,4''-DIFLUORO-5'-METHOXY-1,1':3',1''-TERPHENYL-4'-CARBOXYLATE", "inchikey": "MCFMCOMRGSWVSB-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H16F2O3/c1-25-19-12-15(13-3-7-16(22)8-4-13)11-18(20(19)21(24)26-2)14-5-9-17(23)10-6-14/h3-12H,1-2H3", "smiles": "COC(=O)c1c(OC)cc(cc1c2ccc(F)cc2)c3ccc(F)cc3"}, {"compound_id": 3245357, "pref_name": "PIROLAZAMIDE", "inchikey": "SEINJQWGYXAADT-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H29N3O/c24-22(27)23(19-8-3-1-4-9-19,20-10-5-2-6-11-20)13-15-25-16-17-26-14-7-12-21(26)18-25/h1-6,8-11,21H,7,12-18H2,(H2,24,27)", "smiles": "NC(=O)C(CCN1CCN2CCCC2C1)(c3ccccc3)c4ccccc4"}, {"compound_id": 3208410, "pref_name": "PYRIMIDINE, 2-BROMO-", "inchikey": "PGFIHORVILKHIA-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H3BrN2/c5-4-6-2-1-3-7-4/h1-3H", "smiles": "Brc1ncccn1"}, {"compound_id": 3426774, "pref_name": "CLOFENTEZINE", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H", "smiles": "Clc1ccccc1c2nnc(nn2)c3ccccc3Cl"}, {"compound_id": 3245076, "pref_name": "MEPIPRAZOLE", "inchikey": "DOTIMEKVTCOGED-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN4/c1-13-11-15(19-18-13)5-6-20-7-9-21(10-8-20)16-4-2-3-14(17)12-16/h2-4,11-12H,5-10H2,1H3,(H,18,19)", "smiles": "Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)n[nH]1"}, {"compound_id": 3244364, "pref_name": "2-DECHLOROETHYLIFOSFAMIDE", "inchikey": "ROGLJLJCDSTWBN-LLVKDONJSA-N", "inchi": "InChI=1S/C5H12ClN2O2P/c6-2-4-8-3-1-5-10-11(8,7)9/h1-5H2,(H2,7,9)/t11-/m1/s1", "smiles": "C1CN(CCCl)[P@@](=O)(N)OC1"}, {"compound_id": 3196032, "pref_name": "DITHIOSALICYLIC ACID", "inchikey": "AJQLEJAVGARHGQ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H6OS2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)", "smiles": "S=C(S)C=1C=CC=CC1O"}, {"compound_id": 3230675, "pref_name": "S-METHYL THIOBUTYRATE", "inchikey": "GRLJIIJNZJVMGP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3", "smiles": "CCCC(=O)SC"}, {"compound_id": 3200033, "pref_name": "TERT-BUTYLBENZENE", "inchikey": "YTZKOQUCBOVLHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3", "smiles": "CC(C)(C)c1ccccc1"}, {"compound_id": 3456904, "pref_name": "(E)-(2-((4-CHLOROPHENOXY)METHYL)PHENYL)(1-METHYL-1H-IMIDAZOL-2-YL)METHANONE O-METHYL OXIME", "inchikey": "KLTKOSSALCVHTK-RELWKKBWSA-N", "inchi": "InChI=1S/C19H18ClN3O2/c1-23-12-11-21-19(23)18(22-24-2)17-6-4-3-5-14(17)13-25-16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3/b22-18+", "smiles": "CO\\N=C(/c1ccccc1COc2ccc(Cl)cc2)\\c3nccn3C"}, {"compound_id": 3200079, "pref_name": "2-(2-HYDROXYPROPYL)-9-METHOXY-1H-XANTHENO[2,1,9-DEF]ISOQUINOLINE-1,3(2H)-DIONE", "inchikey": "WAFXHZYMBOUWSM-UHFFFAOYSA-N", "inchi": "InChI=1/C22H17NO5/c1-11(24)10-23-21(25)14-5-4-13-16-9-12(27-2)3-7-17(16)28-18-8-6-15(22(23)26)19(14)20(13)18/h3-9,11,24H,10H2,1-2H3", "smiles": "O=C1C2=CC=C3OC4=CC=C(OC)C=C4C=5C=CC(C(=O)N1CC(O)C)=C2C35"}, {"compound_id": 3258048, "pref_name": "1,2-ETHANEDIAMINE, N,N-BIS(1-METHYLETHYL)-", "inchikey": "CURJNMSGPBXOGK-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H20N2/c1-7(2)10(6-5-9)8(3)4/h7-8H,5-6,9H2,1-4H3", "smiles": "CC(C)N(CCN)C(C)C"}, {"compound_id": 3445972, "pref_name": "QUINOLIN-8-YL 2-AMINOBENZOATE", "inchikey": "VIANMXBAVGPAGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12N2O2/c17-13-8-2-1-7-12(13)16(19)20-14-9-3-5-11-6-4-10-18-15(11)14/h1-10H,17H2", "smiles": "Nc1ccccc1C(=O)Oc2cccc3cccnc23"}, {"compound_id": 3243142, "pref_name": "D-STREPTAMINE, O-2-AMINO-2,3-DIDEOXY-A-D-RIBO-HEXOPYRANOSYL-(1?4)-O-[O-A-D-MANNOPYRANOSYL-(1?4)-O-2,6-DIAMINO-2,6-DIDEOXY-\u00df-L-IDOPYRANOSYL-(1?3)-\u00df-D-RIBOFURANOSYL-(1?5)]-2-DEOXY-, SULFATE (SALT)", "inchikey": "DBLVDAUGBTYDFR-PHTKIPGNSA-N", "inchi": "InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m0/s1", "smiles": "NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@H]4O[C@H](CO)[C@@H](O)C[C@H]4N)[C@H](N)[C@@H](O)[C@@H]1O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O.O[S](O)(=O)=O"}, {"compound_id": 3458336, "pref_name": "4-(CINNAMYLOXY)-3-METHYLBENZOFURAN-2-CARBOXYLIC ACID", "inchikey": "PPZWMKRRVKTGKC-RMKNXTFCSA-N", "inchi": "InChI=1S/C19H16O4/c1-13-17-15(10-5-11-16(17)23-18(13)19(20)21)22-12-6-9-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,20,21)/b9-6+", "smiles": "Cc1c(oc2cccc(OC\\C=C\\c3ccccc3)c12)C(=O)O"}, {"compound_id": 3226028, "pref_name": "O-TOLYL SALICYLATE", "inchikey": "KITKATPLNVHGFC-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-10-6-2-5-9-13(10)17-14(16)11-7-3-4-8-12(11)15/h2-9,15H,1H3", "smiles": "Cc1c(OC(=O)c2c(O)cccc2)cccc1"}, {"compound_id": 3199560, "pref_name": "1-(COUMARAN-5-YLMETHYL)-4-(2-THIAZOLYL)PIPERAZINE", "inchikey": "PZGCFBVHUMLXBW-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H19N3OS/c1-2-15-14(3-9-20-15)11-13(1)12-18-5-7-19(8-6-18)16-17-4-10-21-16/h1-2,4,10-11H,3,5-9,12H2", "smiles": "[Cl-].C(N1CCN(CC1)c1nccs1)c1ccc2OCCc2c1.[H+]"}, {"compound_id": 3438148, "pref_name": "3-[2-(2,6-DICHLOROPHENYLAMINO)-BENZYL]-5-PHENYL-12-(PYRROLIDIN-1-YL)-1,2,5,6,8,9,10,11,12,12A-DECAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPINE-1,6-DIONE", "inchikey": "FUHFWCJOWKLAHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H34Cl2N6O2/c35-24-14-10-15-25(36)30(24)37-26-16-5-4-11-22(26)21-28-38-32-29(33(43)39-28)31-27(40-18-8-9-19-40)17-6-7-20-41(31)34(44)42(32)23-12-2-1-3-13-23/h1-5,10-16,27,31,37H,6-9,17-21H2,(H,38,39,43)", "smiles": "Clc1cccc(Cl)c1Nc2ccccc2CC3=NC4=C(C5C(CCCCN5C(=O)N4c6ccccc6)N7CCCC7)C(=O)N3"}, {"compound_id": 3239078, "pref_name": "2,4-DICHLOROPYRIDINE", "inchikey": "TYPVHTOETJVYIV-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H3Cl2N/c6-4-1-2-8-5(7)3-4/h1-3H", "smiles": "Clc1ccnc(Cl)c1"}, {"compound_id": 3217936, "pref_name": "2,6-OCTADIEN-1-OL, 3,6,7-TRIMETHYL-", "inchikey": "JEKZWFRYLQPVTR-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H20O/c1-9(2)11(4)6-5-10(3)7-8-12/h7,12H,5-6,8H2,1-4H3/b10-7+", "smiles": "CC(=C(C)CC/C(=C/CO)/C)C"}, {"compound_id": 3246179, "pref_name": "4-METHYL-3-HEPTEN-1-ONE", "inchikey": "URFGREAPSNSHAH-VOTSOKGWSA-N", "inchi": "InChI=1S/C8H14O/c1-4-5-7(2)6-8(3)9/h6H,4-5H2,1-3H3/b7-6+", "smiles": "CCC/C(C)=C/C(C)=O"}, {"compound_id": 3428393, "pref_name": "PENTANOIC ACID {3-[3-ETHYL-4-(3-FLUORO-2'-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-4-TRIFLUOROMETHYL-PHENYL}-AMIDE ", "inchikey": "JVXHBBSLNXAWFY-UHFFFAOYSA-N", "inchi": "InChI=1S/C34H37F4N5O6S/c1-6-8-13-30(44)39-23-16-17-25(34(36,37)38)27(19-23)43-32(46)42(29(7-2)40-43)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)50(47,48)41-31(45)49-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,39,44)(H,41,45)", "smiles": "CCCCC(=O)Nc1ccc(c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O)C(F)(F)F"}, {"compound_id": 3444299, "pref_name": "PHENYLHYDRAZONO-1H-TETRAZOL-5-YL-ACETONITRILE", "inchikey": "UHVBTRROTUTGQG-XYOKQWHBSA-N", "inchi": "InChI=1S/C9H7N7/c10-6-8(9-13-15-16-14-9)12-11-7-4-2-1-3-5-7/h1-5,11H,(H,13,14,15,16)/b12-8+", "smiles": "N#C\\C(=N/Nc1ccccc1)\\c2nnn[nH]2"}, {"compound_id": 3435598, "pref_name": "(E)-2-(METHOXYIMINO)-2-(2-((3-(2-METHOXYPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-N-METHYLACETAMIDE", "inchikey": "FQVFSWOUNDWHHM-NJNXFGOHSA-N", "inchi": "InChI=1S/C22H24N4O4/c1-23-22(27)21(25-29-4)16-10-6-5-9-15(16)14-30-20-13-18(24-26(20)2)17-11-7-8-12-19(17)28-3/h5-13H,14H2,1-4H3,(H,23,27)/b25-21+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2cc(nn2C)c3ccccc3OC"}, {"compound_id": 3239674, "pref_name": "2',5'-DICHLORO-2-HYDROXYBIPHENYL", "inchikey": "LKDWVOYFEVHMEJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8Cl2O/c13-8-5-6-11(14)10(7-8)9-3-1-2-4-12(9)15/h1-7,15H", "smiles": "Oc1ccccc1-c1cc(Cl)ccc1Cl"}, {"compound_id": 3453564, "pref_name": "N-(4-TERT-BUTYLBENZYL)-4-ETHOXY-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "HHPMIGVIAWJJIE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27N3O2/c1-7-24-17-13(2)21-22(6)16(17)18(23)20-12-14-8-10-15(11-9-14)19(3,4)5/h8-11H,7,12H2,1-6H3,(H,20,23)", "smiles": "CCOc1c(C)nn(C)c1C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3199602, "pref_name": "ALPHA,ALPHA',2,3,5,6-HEXACHLORO-4-XYLENE", "inchikey": "IYGDLOMSJZQSGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl6/c9-1-3-5(11)7(13)4(2-10)8(14)6(3)12/h1-2H2", "smiles": "ClCc1c(Cl)c(Cl)c(CCl)c(Cl)c1Cl"}, {"compound_id": 3455844, "pref_name": "N-(4-TERT-BUTYLBENZYL)-2,4-DIMETHYLTHIAZOLE-5-CARBOXAMIDE", "inchikey": "GBHBLPWJLJJGIX-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2OS/c1-11-15(21-12(2)19-11)16(20)18-10-13-6-8-14(9-7-13)17(3,4)5/h6-9H,10H2,1-5H3,(H,18,20)", "smiles": "Cc1nc(C)c(s1)C(=O)NCc2ccc(cc2)C(C)(C)C"}, {"compound_id": 3218422, "pref_name": "N-[N-(N-BENZOYLGLYCYL)-L-HISTIDYL]-L-LEUCINE", "inchikey": "AAXWBCKQYLBQKY-IRXDYDNUSA-N", "inchi": "InChI=1/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)", "smiles": "O=C(O)C(NC(=O)C(NC(=O)CNC(=O)C=1C=CC=CC1)CC=2N=CNC2)CC(C)C"}, {"compound_id": 2127980, "pref_name": "QUIZARTINIB", "inchikey": "CVWXJKQAOSCOAB-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1"}, {"compound_id": 3231802, "pref_name": "SODIUM 3,6-BIS(PROPYLTHIO)NAPHTHALENE-2-SULPHONATE", "inchikey": "JJEXYYGTOZOKMJ-UHFFFAOYSA-M", "inchi": "InChI=1/C16H20O3S3.Na/c1-3-7-20-14-6-5-12-11-16(22(17,18)19)15(21-8-4-2)10-13(12)9-14;/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,18,19);/q;+1/p-1", "smiles": "[Na+].O=S(=O)([O-])C=1C=C2C=CC(SCCC)=CC2=CC1SCCC"}, {"compound_id": 3221203, "pref_name": "2-FLUOROCINNAMIC ACID", "inchikey": "IOUDZAFBPDDAMK-AATRIKPKSA-N", "inchi": "InChI=1/C9H7FO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)", "smiles": "O=C(O)C=CC=1C=CC=CC1F"}, {"compound_id": 3440907, "pref_name": "7,7-DIMETHYL-2-(PHENYLAMINO)-7,8-DIHYDROQUINAZOLIN-5(6H)-ONE", "inchikey": "HWIYZTJLAMSYNO-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H17N3O/c1-16(2)8-13-12(14(20)9-16)10-17-15(19-13)18-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,17,18,19)", "smiles": "CC1(C)CC(=O)c2cnc(Nc3ccccc3)nc2C1"}, {"compound_id": 3239549, "pref_name": "(+)-\u03949-TETRAHYDROCANNABINOL", "inchikey": "CYQFCXCEBYINGO-IRXDYDNUSA-N", "inchi": "InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m0/s1", "smiles": "CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O"}, {"compound_id": 3216128, "pref_name": "ALPHA,ALPHA,ALPHA',ALPHA',ALPHA'',ALPHA''-HEXAMETHYLBENZENE-1,3,5-TRIMETHANOL", "inchikey": "FMCWGKXGRNQNLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24O3/c1-13(2,16)10-7-11(14(3,4)17)9-12(8-10)15(5,6)18/h7-9,16-18H,1-6H3", "smiles": "CC(C)(O)c1cc(cc(c1)C(C)(C)O)C(C)(C)O"}, {"compound_id": 3452628, "pref_name": "N'-((4-NITROPHENYL)METHYLIDENE)-4-(TRIFLUOROMETHYL)-1,2,3-THIADIAZOLE-5-CARBOHYDRAZIDE", "inchikey": "JQWIOTDLKLSVDM-PJQLUOCWSA-N", "inchi": "InChI=1S/C11H6F3N5O3S/c12-11(13,14)9-8(23-18-16-9)10(20)17-15-5-6-1-3-7(4-2-6)19(21)22/h1-5H,(H,17,20)/b15-5+", "smiles": "[O-][N+](=O)c1ccc(\\C=N\\NC(=O)c2snnc2C(F)(F)F)cc1"}, {"compound_id": 3213298, "pref_name": "METHYL 2-(4-AMINOPHENYL)PROPIONATE", "inchikey": "JSQLPIGKVBUMBF-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO2/c1-7(10(12)13-2)8-3-5-9(11)6-4-8/h3-7H,11H2,1-2H3", "smiles": "O=C(OC)C(C1=CC=C(N)C=C1)C"}, {"compound_id": 3203922, "pref_name": "N-[[(PHENYLMETHOXY)CARBONYL]GLYCYL]-L-ISOLEUCINE", "inchikey": "YPXHSERXWVIZGK-IAXJKZSUSA-N", "inchi": "InChI=1/C16H22N2O5/c1-3-11(2)14(15(20)21)18-13(19)9-17-16(22)23-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)", "smiles": "O=C(OCC=1C=CC=CC1)NCC(=O)NC(C(=O)O)C(C)CC"}, {"compound_id": 3432880, "pref_name": "NAPHTHALEN-2-YL DIMETHYLCARBAMATE", "inchikey": "HWXRSDPITDEWLJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13NO2/c1-14(2)13(15)16-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3", "smiles": "CN(C)C(=O)Oc1ccc2ccccc2c1"}, {"compound_id": 3452839, "pref_name": "ETHYL(2S)-2-({[1-ETHYL-4-OXO-7-(TRIFLUOROMETHYL)-1,4-DIHYDRO-3-QUINOLINYL]CARBONYL}AMINO)-3-PHENYLPROPANOATE", "inchikey": "UDVWINCUTBQVAY-IBGZPJMESA-N", "inchi": "InChI=1S/C24H23F3N2O4/c1-3-29-14-18(21(30)17-11-10-16(13-20(17)29)24(25,26)27)22(31)28-19(23(32)33-4-2)12-15-8-6-5-7-9-15/h5-11,13-14,19H,3-4,12H2,1-2H3,(H,28,31)/t19-/m0/s1", "smiles": "CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C2=CN(CC)c3cc(ccc3C2=O)C(F)(F)F"}, {"compound_id": 3249333, "pref_name": "DINOSEB", "inchikey": "OWZPCEFYPSAJFR-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3", "smiles": "OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC"}, {"compound_id": 3194365, "pref_name": "ETHYL 2-CYANO-2-PHENYLBUTANOATE", "inchikey": "VCJAUIYSQAXNGB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H15NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3", "smiles": "CCOC(=O)C(CC)(C#N)c1ccccc1"}, {"compound_id": 2127867, "pref_name": "PLINABULIN", "inchikey": "UNRCMCRRFYFGFX-TYPNBTCFSA-N", "inchi": "InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-", "smiles": "CC(C)(C)c1[nH]cnc1/C=c1\\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O"}, {"compound_id": 3429132, "pref_name": "3-(3-FLUOROPHENYLAMINO)-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE ", "inchikey": "QLMGZEUCKMMUCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H12FN3O2/c19-10-4-3-5-11(8-10)21-16-15(17(23)22-18(16)24)13-9-20-14-7-2-1-6-12(13)14/h1-9,20H,(H2,21,22,23,24)", "smiles": "Fc1cccc(NC2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c1"}, {"compound_id": 3219716, "pref_name": "ISOPROPENYL CHLOROFORMATE", "inchikey": "AMMGCGVWJMRTQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClO2/c1-3(2)7-4(5)6/h1H2,2H3", "smiles": "CC(=C)OC(=O)Cl"}, {"compound_id": 3223911, "pref_name": "2,3-DIHYDRO-4H-1-BENZOTHIOPYRAN-4-ONE OXIME", "inchikey": "RARVWGVWROHFMP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H9NOS/c11-10-8-5-6-12-9-4-2-1-3-7(8)9/h1-4,11H,5-6H2", "smiles": "ON=C1C=2C=CC=CC2SCC1"}, {"compound_id": 3244326, "pref_name": "4-[[4-(DIPHENYLMETHYL)PIPERAZIN-1-YL]METHYL]-N-ETHYL-2-NITROANILINE", "inchikey": "JRGOUUSIGNGBAP-UHFFFAOYSA-N", "inchi": "InChI=1/C26H30N4O2/c1-2-27-24-14-13-21(19-25(24)30(31)32)20-28-15-17-29(18-16-28)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,26-27H,2,15-18,20H2,1H3", "smiles": "O=[N+]([O-])C1=CC(=CC=C1NCC)CN2CCN(CC2)C(C=3C=CC=CC3)C=4C=CC=CC4"}, {"compound_id": 3256104, "pref_name": "OCTADECANOIC ACID, 12-HYDROXY-, 2-ETHYLHEXYL ESTER", "inchikey": "GLCFQKXOQDQJFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H52O3/c1-4-7-9-16-20-25(27)21-17-14-12-10-11-13-15-18-22-26(28)29-23-24(6-3)19-8-5-2/h24-25,27H,4-23H2,1-3H3", "smiles": "CCCCCCC(O)CCCCCCCCCCC(=O)OCC(CC)CCCC"}, {"compound_id": 2127193, "pref_name": "LEVOSIMENDAN", "inchikey": "WHXMKTBCFHIYNQ-SECBINFHSA-N", "inchi": "InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1", "smiles": "C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1"}, {"compound_id": 3258118, "pref_name": "CYCLODRINE", "inchikey": "LMKPHJYTFHAGHK-UHFFFAOYSA-N", "smiles": "CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O"}, {"compound_id": 3259473, "pref_name": "ESTRA-3,5-DIEN-17-ONE, 3-ETHOXY-", "inchikey": "QYLJNAMKKXVXBU-JAYZULETSA-N", "inchi": "InChI=1S/C20H28O2/c1-3-22-14-5-7-15-13(12-14)4-6-17-16(15)10-11-20(2)18(17)8-9-19(20)21/h4,12,15-18H,3,5-11H2,1-2H3/t15-,16+,17+,18-,20-/m0/s1", "smiles": "CCOC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@H]2CC1"}, {"compound_id": 3217872, "pref_name": "2-ETHYLHEXYL [(2-BUTOXY-2-OXOETHYL)THIO]ACETATE", "inchikey": "ICKUQBKYPDFCFJ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H30O4S/c1-4-7-9-14(6-3)11-20-16(18)13-21-12-15(17)19-10-8-5-2/h14H,4-13H2,1-3H3", "smiles": "O=C(OCCCC)CSCC(=O)OCC(CC)CCCC"}, {"compound_id": 3240495, "pref_name": "SODIUM ISOSTEAROYL-2-LACTYLATE", "inchikey": "FOSNFLMXYRQNAF-UHFFFAOYNA-M", "inchi": "InChI=1S/C24H44O6/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-22(25)29-21(4)24(28)30-20(3)23(26)27/h19-21H,5-18H2,1-4H3,(H,26,27)/t20-,21-/m1/s1", "smiles": "[Na+].CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-]"}, {"compound_id": 3232304, "pref_name": "4-ANILINOPHENOL", "inchikey": "JTTMYKSFKOOQLP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H", "smiles": "C2=C(NC1=CC=CC=C1)C=CC(=C2)O"}, {"compound_id": 3254789, "pref_name": "METOPON", "inchikey": "NPZXCTIHHUUEEJ-CMKMFDCUSA-N", "inchi": "InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18-/m0/s1", "smiles": "CN1CC[C@@]23[C@H]4CCC(=O)[C@]2(C)OC2=C(O)C=CC(C[C@@H]14)=C32"}, {"compound_id": 3220287, "pref_name": "(R)-(A-CYANO-4-METHOXYBENZYL)AMMONIUM HYDROGEN [R-(R*,R*)]-TARTRATE", "inchikey": "SKNIWUSHIRPONJ-VIFPVBQESA-N", "inchi": "InChI=1S/C9H10N2O/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,9H,11H2,1H3/t9-/m0/s1", "smiles": "COc1ccc(cc1)[C@@H]([NH3+])C#N.O[C@H]([C@@H](O)C([O-])=O)C(O)=O"}, {"compound_id": 3441423, "pref_name": "1-PROPOXY-3-PENTOXYBENZENE", "inchikey": "IXMMSOSOMJBOFW-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H22O2/c1-3-5-6-11-16-14-9-7-8-13(12-14)15-10-4-2/h7-9,12H,3-6,10-11H2,1-2H3", "smiles": "CCCCCOc1cccc(OCCC)c1"}, {"compound_id": 3229763, "pref_name": "TEREPHTHALOHYDRAZIDE", "inchikey": "ALHNLFMSAXZKRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N4O2/c9-11-7(13)5-1-2-6(4-3-5)8(14)12-10/h1-4H,9-10H2,(H,11,13)(H,12,14)", "smiles": "NNC(=O)c1ccc(cc1)C(=O)NN"}, {"compound_id": 2319152, "pref_name": "POZANICLINE", "inchikey": "YRVIKLBSVVNSHF-JTQLQIEISA-N", "inchi": "InChI=1S/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3,5-6,10,13H,2,4,7-8H2,1H3/t10-/m0/s1", "smiles": "Cc1ncccc1OC[C@@H]1CCCN1"}, {"compound_id": 3434485, "pref_name": "O,O'-DIISOPROPYLPHENYL[3-((R)-1-CYCLOHEXYLETHYL)THIOUREIDO]METHYLPHOSPHONATE", "inchikey": "SBFLXPXTIZVPFN-ITUIMRKVSA-N", "inchi": "InChI=1S/C22H37N2O3PS/c1-16(2)26-28(25,27-17(3)4)21(20-14-10-7-11-15-20)24-22(29)23-18(5)19-12-8-6-9-13-19/h7,10-11,14-19,21H,6,8-9,12-13H2,1-5H3,(H2,23,24,29)/t18-,21?/m1/s1", "smiles": "CC(C)OP(=O)(OC(C)C)C(NC(=S)N[C@H](C)C1CCCCC1)c2ccccc2"}, {"compound_id": 3430387, "pref_name": "VINCLOZOLIN", "inchikey": "FSCWZHGZWWDELK-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3", "smiles": "CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C"}, {"compound_id": 3251249, "pref_name": "HEXYL (R)-12-HYDROXYOLEATE", "inchikey": "KITUJVIGXXGBLV-AONZOJHOSA-N", "inchi": "InChI=1/C24H46O3/c1-3-5-7-15-19-23(25)20-16-13-11-9-10-12-14-17-21-24(26)27-22-18-8-6-4-2/h13,16,23,25H,3-12,14-15,17-22H2,1-2H3", "smiles": "O=C(OCCCCCC)CCCCCCCC=CCC(O)CCCCCC"}, {"compound_id": 3250483, "pref_name": "5-PHENYLHEX-4-EN-2-ONE", "inchikey": "LZVVXQDWHWOTMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O/c1-10(8-9-11(2)13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3", "smiles": "CC(=O)C/C=C(/C)c1ccccc1"}, {"compound_id": 3225472, "pref_name": "1-BENZYL-4-((2-CHLOROPHENYL)AMINO)PIPERIDINE-4-CARBONITRILE", "inchikey": "TVNMBSRPUFFJBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20ClN3/c20-17-8-4-5-9-18(17)22-19(15-21)10-12-23(13-11-19)14-16-6-2-1-3-7-16/h1-9,22H,10-14H2", "smiles": "Clc1c(NC2(CCN(Cc3ccccc3)CC2)C#N)cccc1"}, {"compound_id": 3436358, "pref_name": "1-PHENYL-3-(1,3-DIMETHYL-2,4,6-PYRIMIDINETRIONE-5-YL)-5-(4-OXO-4H-1-BENZOPYRAN-3-YL)PYRAZOLINE", "inchikey": "WNLDODOOSPKBJI-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N4O5/c1-26-22(30)20(23(31)27(2)24(26)32)17-12-18(28(25-17)14-8-4-3-5-9-14)16-13-33-19-11-7-6-10-15(19)21(16)29/h3-11,13,18,20H,12H2,1-2H3", "smiles": "CN1C(=O)C(C2=NN(C(C2)C3=COc4ccccc4C3=O)c5ccccc5)C(=O)N(C)C1=O"}, {"compound_id": 3261624, "pref_name": "TICARBODINE", "inchikey": "YTNJAWMNFLIDLW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19F3N2S/c1-10-5-3-6-11(2)20(10)14(21)19-13-8-4-7-12(9-13)15(16,17)18/h4,7-11H,3,5-6H2,1-2H3,(H,19,21)", "smiles": "CC1CCCC(C)N1C(=S)Nc2cccc(c2)C(F)(F)F"}, {"compound_id": 3451950, "pref_name": "N2-(4-(BENZO[D]OXAZOL-2-YL)PHENYL)-N4-BENZYL-6-MORPHOLINO-1,3,5-TRIAZINE-2,4-DIAMINE", "inchikey": "VOUFGLZYWKMVGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H25N7O2/c1-2-6-19(7-3-1)18-28-25-31-26(33-27(32-25)34-14-16-35-17-15-34)29-21-12-10-20(11-13-21)24-30-22-8-4-5-9-23(22)36-24/h1-13H,14-18H2,(H2,28,29,31,32,33)", "smiles": "C(Nc1nc(Nc2ccc(cc2)c3oc4ccccc4n3)nc(n1)N5CCOCC5)c6ccccc6"}, {"compound_id": 3256629, "pref_name": "THIOCYCLAM", "inchikey": "DNVLJEWNNDHELH-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3", "smiles": "CN(C)C1CSSSC1"}, {"compound_id": 3230195, "pref_name": "ANTHANTHRENE", "inchikey": "YFIJJNAKSZUOLT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H", "smiles": "c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c45"}, {"compound_id": 3428618, "pref_name": "3-(2,4-DIFLUORO-PHENYL)-1-(4-METHOXY-PHENYL)-PROPENONE ", "inchikey": "GIFJNCMLXXAHJM-WEVVVXLNSA-N", "inchi": "InChI=1S/C16H12F2O2/c1-20-14-7-3-12(4-8-14)16(19)9-5-11-2-6-13(17)10-15(11)18/h2-10H,1H3/b9-5+", "smiles": "COc1ccc(cc1)C(=O)\\C=C\\c2ccc(F)cc2F"}, {"compound_id": 3437760, "pref_name": "N-NITROSO-2,6-DICARBETHOXY-3,5-BIS(4-NITROPHENYL)TETRAHYDRO-1,4-THIAZINE-1,1-DIOXIDE", "inchikey": "VIVADOSSWYKBLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H22N4O11S/c1-3-36-21(27)19-17(13-5-9-15(10-6-13)25(30)31)24(23-29)18(14-7-11-16(12-8-14)26(32)33)20(38(19,34)35)22(28)37-4-2/h5-12,17-20H,3-4H2,1-2H3", "smiles": "CCOC(=O)C1C(N(N=O)C(C(C(=O)OCC)S1(=O)=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-]"}, {"compound_id": 3436557, "pref_name": "4,5-DIHYDRO-4-(4-NITROPHENYL)-3-METHYL-1-(10HPHENOTHIAZIN-8-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE-6-THIOL", "inchikey": "GZUGYMKFGRQTQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H20N6O2S2/c1-13-21-22(14-6-8-15(9-7-14)30(31)32)26-24(33)27-23(21)29(28-13)16-10-11-20-18(12-16)25-17-4-2-3-5-19(17)34-20/h2-12,21-23,25H,1H3,(H2,26,27,33)", "smiles": "CC1=NN(C2N=C(S)NC(C12)c3ccc(cc3)[N+](=O)[O-])c4ccc5Sc6ccccc6Nc5c4"}, {"compound_id": 2324732, "pref_name": "BI-187004", "inchikey": "VVZNCSHIBODHMZ-UZLBHIALSA-N", "inchi": "InChI=1S/C21H18N4O/c22-11-13-3-4-14-10-20-16(17(14)8-13)2-1-7-25(20)21(26)15-5-6-18-19(9-15)24-12-23-18/h3-6,8-9,12,16,20H,1-2,7,10H2,(H,23,24)/t16-,20+/m1/s1", "smiles": "N#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1C2"}, {"compound_id": 3453851, "pref_name": "N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-3-((2-METHOXYETHOXY)METHYL)THIOPHENE-2-SULFONAMIDE", "inchikey": "GAWDLRDBAXHSSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H20N4O7S2/c1-23-5-6-26-9-10-4-7-27-13(10)28(21,22)19-15(20)18-14-16-11(24-2)8-12(17-14)25-3/h4,7-8H,5-6,9H2,1-3H3,(H2,16,17,18,19,20)", "smiles": "COCCOCc1ccsc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2"}, {"compound_id": 3217442, "pref_name": "3-METHYLHISTAMINE", "inchikey": "CPAGZVLINCPJEH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3", "smiles": "CN1C=NC=C1CCN"}, {"compound_id": 3207905, "pref_name": "C18 SORBITAN MONOESTER, 20 EO", "inchikey": "DEKFZWMENCCOFU-RRMIMJQOSA-N", "inchi": "InChI=1S/C32H62O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h28-29,31-35H,2-27H2,1H3/t28?,29?,31-,32?/m0/s1", "smiles": "O=C(OCCOCC(OCCO)C1OCC(OCCO)[C@@H]1OCCO)CCCCCCCCCCCCCCCCC"}, {"compound_id": 3255956, "pref_name": "SULFATROXAZOLE", "inchikey": "DAUFGBIKKGOPJA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N3O3S/c1-7-8(2)17-13-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)", "smiles": "Cc1c(C)c(NS(=O)(=O)c2ccc(N)cc2)no1"}, {"compound_id": 3432103, "pref_name": "SID124752909 ", "inchikey": "LCTOHXUIVJEHSV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H12O3/c1-18-13-8-6-11(7-9-13)15-10-12-4-2-3-5-14(12)16(17)19-15/h2-10H,1H3", "smiles": "COc1ccc(cc1)C2=Cc3ccccc3C(=O)O2"}, {"compound_id": 3217921, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-PENTOXYOXANE-2-CARBOXYLIC ACID", "inchikey": "WBOZHVZBNFRQEI-PKTFNFCYSA-N", "inchi": "InChI=1S/C11H20O7/c1-2-3-4-5-17-11-8(14)6(12)7(13)9(18-11)10(15)16/h6-9,11-14H,2-5H2,1H3,(H,15,16)/t6-,7-,8+,9-,11?/m0/s1", "smiles": "CCCCCOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 2124527, "pref_name": "LUBIPROSTONE", "inchikey": "WGFOBBZOWHGYQH-MXHNKVEKSA-N", "inchi": "InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1", "smiles": "CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1"}, {"compound_id": 3239739, "pref_name": "HYDROXY ANALOGUE OF SELENOMETHIONINE", "inchikey": "WEOCERHBAGGBBP-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3Se/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)", "smiles": "O=C(O)C(O)CC[Se]C"}, {"compound_id": 3435592, "pref_name": "(E)-2-(2-((3-(2,5-DIMETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "ZZXFCCSIWVPKOP-HPNDGRJYSA-N", "inchi": "InChI=1S/C24H28N4O3/c1-15-11-12-16(2)20(13-15)21-17(3)24(28(5)26-21)31-14-18-9-7-8-10-19(18)22(27-30-6)23(29)25-4/h7-13H,14H2,1-6H3,(H,25,29)/b27-22+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(C)c(nn2C)c3cc(C)ccc3C"}, {"compound_id": 3201273, "pref_name": "ETHYL 4-METHYLNON-3-ENOATE", "inchikey": "JVXWGOFHIHVYPP-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-4-6-7-8-11(3)9-10-12(13)14-5-2/h9H,4-8,10H2,1-3H3", "smiles": "O=C(OCC)CC=C(C)CCCCC"}, {"compound_id": 3238061, "pref_name": "DAZOMET, SODIUM SALT", "inchikey": "FRLBRBVICBUFEN-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H12N2S2/c1-6-3-7(2)5(8)9-4-6/h5,8H,3-4H2,1-2H3", "smiles": "[Na+].CN1CSC([S-])N(C)C1"}, {"compound_id": 3454621, "pref_name": "N-(4-(4-CHLOROPHENYL)-3-PHENYL-1,2,4-THIADIAZOL-5(4H)-YLIDENE)-N'-METHYLBENZIMIDAMIDE", "inchikey": "FKFYVSISXYWMCG-SXTKCNFBSA-N", "inchi": "InChI=1S/C22H17ClN4S/c1-24-20(16-8-4-2-5-9-16)25-22-27(19-14-12-18(23)13-15-19)21(26-28-22)17-10-6-3-7-11-17/h2-15H,1H3/b24-20+,25-22-", "smiles": "C\\N=C(\\N=C\\1/SN=C(N1c2ccc(Cl)cc2)c3ccccc3)/c4ccccc4"}, {"compound_id": 3200397, "pref_name": "TETRASODIUM 4,4'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[3-HYDROXYNAPHTHALENE-2,7-DISULPHONATE]", "inchikey": "OZTABCQEHOKPKS-UHFFFAOYSA-J", "inchi": "InChI=1/C34H26N4O16S4.4Na/c1-53-27-13-17(3-9-25(27)35-37-31-23-7-5-21(55(41,42)43)11-19(23)15-29(33(31)39)57(47,48)49)18-4-10-26(28(14-18)54-2)36-38-32-24-8-6-22(56(44,45)46)12-20(24)16-30(34(32)40)58(50,51)52;;;;/h3-16,39-40H,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4", "smiles": "[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(O)C2N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C(O)=C(C=C6C=C(C=CC65)S(=O)(=O)[O-])S(=O)(=O)[O-])C(OC)=C4)S(=O)(=O)[O-]"}, {"compound_id": 3228733, "pref_name": "ISOBUTYL PHENYLACETATE", "inchikey": "RJASFPFZACBKBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "smiles": "CC(C)COC(=O)Cc1ccccc1"}, {"compound_id": 3240074, "pref_name": "TRIETHYL TIN", "inchikey": "JLZWQNRGNMXIJY-UHFFFAOYSA-N", "inchi": "InChI=1S/3C2H5.Sn.H/c3*1-2;;/h3*1H2,2H3;;", "smiles": "CC[SnH](CC)CC"}, {"compound_id": 3259253, "pref_name": "PROPANAL, 3-HYDROXY-2-(HYDROXYMETHYL)-", "inchikey": "SHAAIYJHUTYDST-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O3/c5-1-4(2-6)3-7/h1,4,6-7H,2-3H2", "smiles": "OCC(CO)C=O"}, {"compound_id": 3225571, "pref_name": "PYRAZINE, 2-ETHOXY-3-METHYL-", "inchikey": "MMKWCKGYULOKET-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O/c1-3-10-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3", "smiles": "CCOc1c(C)nccn1"}, {"compound_id": 3198625, "pref_name": "ISOPROPYL 3-METHYL-3-(P-ISOBUTYLPHENYL)OXIRANE-2-CARBOXYLATE", "inchikey": "CVDNLNHDGFLFBI-UHFFFAOYSA-N", "inchi": "InChI=1/C17H24O3/c1-11(2)10-13-6-8-14(9-7-13)17(5)15(20-17)16(18)19-12(3)4/h6-9,11-12,15H,10H2,1-5H3", "smiles": "O=C(OC(C)C)C1OC1(C2=CC=C(C=C2)CC(C)C)C"}, {"compound_id": 3222370, "pref_name": "1,1,2,2,3,3-HEXAFLUORO-1-[(TRIFLUOROVINYL)OXY]PROPANE", "inchikey": "ZCOLNYMULWIGPK-UHFFFAOYSA-N", "inchi": "InChI=1/C5HF9O/c6-1(7)2(8)15-5(13,14)4(11,12)3(9)10/h3H", "smiles": "FC(F)=C(F)OC(F)(F)C(F)(F)C(F)F"}, {"compound_id": 3222105, "pref_name": "ISOPROMETHAZINE", "inchikey": "CGNHCKZJGQDWBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20N2S/c1-13(12-18(2)3)19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3", "smiles": "CC(CN(C)C)N1c2ccccc2Sc2ccccc12"}, {"compound_id": 3433162, "pref_name": "5-AMINO-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-8-NITRO-7-PHENYL-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE", "inchikey": "ZRIMTCNTTDQAOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H17ClN6O2/c21-16-7-6-13(11-24-16)12-25-8-9-26-19(23)15(10-22)17(14-4-2-1-3-5-14)18(20(25)26)27(28)29/h1-7,11,17H,8-9,12,23H2", "smiles": "NC1=C(C#N)C(C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])c4ccccc4"}, {"compound_id": 3218554, "pref_name": "2-CHLORO-4-IODOANILINE", "inchikey": "MYDAOWXYGPEPJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2", "smiles": "Nc1ccc(I)cc1Cl"}, {"compound_id": 3212159, "pref_name": "AMMONIUM ACRYLATES/ACRYLONITROGENS COPOLYMER", "inchikey": "NDSGYISHJWHEDC-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H4N2/c4-2-1-3-5/h2,4H,1H2", "smiles": "[NH3+]C=CC#N.OC(=O)C=C"}, {"compound_id": 3427586, "pref_name": "4-(6-IODOIMIDAZO[1,2-A]PYRIDIN-2-YL)-N,N-DIMETHYLANILINE ", "inchikey": "GUJHUHNUHJMRII-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14IN3/c1-18(2)13-6-3-11(4-7-13)14-10-19-9-12(16)5-8-15(19)17-14/h3-10H,1-2H3", "smiles": "CN(C)c1ccc(cc1)c2cn3cc(I)ccc3n2"}, {"compound_id": 3249289, "pref_name": "(4-(TRIFLUOROMETHYL)PHENYL)BORONIC ACID", "inchikey": "ALMFIOZYDASRRC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6BF3O2/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4,12-13H", "smiles": "OB(O)c1ccc(cc1)C(F)(F)F"}, {"compound_id": 3430887, "pref_name": "4-METHYL-10-PHENYL-8-(TRIFLUOROMETHYL)-4-VINYL-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-B]INDAZOLE-7-CARBONITRILE ", "inchikey": "GPDAKGFPVLLRHM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H17F3N4/c1-3-20(2)9-10-26-19-17-14(13-7-5-4-6-8-13)11-16(21(22,23)24)15(12-25)18(17)27-28(19)20/h3-8,11,26H,1,9-10H2,2H3", "smiles": "CC1(CCNc2c3c(cc(c(C#N)c3nn12)C(F)(F)F)c4ccccc4)C=C"}, {"compound_id": 3435652, "pref_name": "2-ACETAMIDO-N-(3-CHLOROPROPYL)ACRYLAMIDE", "inchikey": "RKXBWMYJWOVJEO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H13ClN2O2/c1-6(11-7(2)12)8(13)10-5-3-4-9/h1,3-5H2,2H3,(H,10,13)(H,11,12)", "smiles": "CC(=O)NC(=C)C(=O)NCCCCl"}, {"compound_id": 3244251, "pref_name": "4-METHYLTHIAZOLE-5-PROPIONIC ACID", "inchikey": "HPMBMJNAPIPXFK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NO2S/c1-5-6(11-4-8-5)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10)", "smiles": "Cc1c(CCC(=O)O)scn1"}, {"compound_id": 3206407, "pref_name": "METHYL 1,2,4-TRIAZOLE-3-CARBOXYLATE", "inchikey": "QMPFMODFBNEYJH-UHFFFAOYSA-N", "smiles": "N1N=C(N=C1)C(=O)OC"}, {"compound_id": 3460779, "pref_name": "(Z)-2-((5-OXO-4-PHENYL-4,5-DIHYDRO-1H-TETRAZOL-1-YL)METHYL)-3-P-TOLYLACRYLONITRILE", "inchikey": "HZNKPEGKNBMKJA-LFIBNONCSA-N", "inchi": "InChI=1S/C18H15N5O/c1-14-7-9-15(10-8-14)11-16(12-19)13-22-18(24)23(21-20-22)17-5-3-2-4-6-17/h2-11H,13H2,1H3/b16-11+", "smiles": "Cc1ccc(\\C=C(\\CN2N=NN(C2=O)c3ccccc3)/C#N)cc1"}, {"compound_id": 3254617, "pref_name": "2-PROPANONE, 1-METHOXY-", "inchikey": "CUZLJOLBIRPEFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3", "smiles": "COCC(=O)C"}, {"compound_id": 3246031, "pref_name": "2-((2-PYRIDINYLMETHYL)THIO)-1H-BENZIMIDAZOLE-5-SULPHONIC ACID", "inchikey": "WMVRGOPCKSLXKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H11N3O3S2/c17-21(18,19)10-4-5-11-12(7-10)16-13(15-11)20-8-9-3-1-2-6-14-9/h1-7H,8H2,(H,15,16)(H,17,18,19)", "smiles": "OS(=O)(=O)c1cc2c(cc1)nc([nH]2)SCc1ncccc1"}, {"compound_id": 3455467, "pref_name": "N-(4-CHLOROPHENYL)-N-METHYL-2-(4-METHYL-3-(TRIFLUOROMETHYL)ISOXAZOL-5-YLOXY)ACETAMIDE", "inchikey": "HFSHRRVJBHXPQG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12ClF3N2O3/c1-8-12(14(16,17)18)19-23-13(8)22-7-11(21)20(2)10-5-3-9(15)4-6-10/h3-6H,7H2,1-2H3", "smiles": "CN(C(=O)COc1onc(c1C)C(F)(F)F)c2ccc(Cl)cc2"}, {"compound_id": 3436752, "pref_name": "1-ACETYL-4-(4-METHOXYPHENYL)-2-OXO-6-(THIOPHEN-2-YL)-1,2-DIHYDROPYRIDINE-3-CARBONITRILE", "inchikey": "HTAYPFUVBLLLRJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H14N2O3S/c1-12(22)21-17(18-4-3-9-25-18)10-15(16(11-20)19(21)23)13-5-7-14(24-2)8-6-13/h3-10H,1-2H3", "smiles": "COc1ccc(cc1)C2=C(C#N)C(=O)N(C(=O)C)C(=C2)c3cccs3"}, {"compound_id": 3206563, "pref_name": "ETHYL 4-METHYLOCTANOATE", "inchikey": "GXARNRCIGKRBAP-UHFFFAOYSA-N", "inchi": "InChI=1/C11H22O2/c1-4-6-7-10(3)8-9-11(12)13-5-2/h10H,4-9H2,1-3H3", "smiles": "O=C(OCC)CCC(C)CCCC"}, {"compound_id": 3192995, "pref_name": "15-KETOPROSTAGLANDIN F2ALPHA", "inchikey": "LOLJEILMPWPILA-AMFHKTBMSA-N", "inchi": "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1", "smiles": "CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=C/CCCC(O)=O"}, {"compound_id": 3203104, "pref_name": "[3-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE", "inchikey": "YXORDBZLZWAHBB-UHFFFAOYSA-N", "inchi": "InChI=1/C9H8F3NO/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H2,13,14)", "smiles": "O=C(N)CC1=CC=CC(=C1)C(F)(F)F"}, {"compound_id": 3247858, "pref_name": "(1,4-DIAZABICYCLO[2.2.2]OCTANE-2-YL)METHANOL", "inchikey": "MPJZCYUPWINKPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14N2O/c10-6-7-5-8-1-3-9(7)4-2-8/h7,10H,1-6H2", "smiles": "OCC1CN2CCN1CC2"}, {"compound_id": 3233215, "pref_name": "(3E)-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-3-BUTEN-2-OL", "inchikey": "PWDOJWCZWKWKSE-BQYQJAHWSA-N", "inchi": "InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+", "smiles": "CC(O)/C=C/C1C(=CCCC1(C)C)C"}, {"compound_id": 3253124, "pref_name": "ANTHRA[2,3-D]OXAZOLE-5,10-DIONE, 2-(1-AMINO-9,10-DIHYDRO-9,10-DIOXO-2-ANTHRACENYL)-", "inchikey": "RHEVAQGXLUQWBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H14N2O5/c30-24-18(10-9-17-23(24)28(35)16-8-4-3-7-15(16)25(17)32)29-31-21-11-19-20(12-22(21)36-29)27(34)14-6-2-1-5-13(14)26(19)33/h1-12H,30H2", "smiles": "Nc1c(ccc2c1C(=O)c1c(cccc1)C2=O)c1nc2cc3c(cc2o1)C(=O)c1c(cccc1)C3=O"}, {"compound_id": 3451028, "pref_name": "3-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(3-CHLOROPHENYL)-4H-1,2,4-TRIAZOL-4-AMINE", "inchikey": "DSWBJRRLCODKOS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H13ClN6S/c17-11-5-3-4-10(8-11)15-21-22-16(23(15)18)24-9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9,18H2,(H,19,20)", "smiles": "Nn1c(SCc2nc3ccccc3[nH]2)nnc1c4cccc(Cl)c4"}, {"compound_id": 3241505, "pref_name": "TETRAHYDROFURAN", "inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2", "smiles": "C1CCOC1"}, {"compound_id": 3426836, "pref_name": "PARAOXON", "inchikey": "WYMSBXTXOHUIGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3", "smiles": "CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-]"}, {"compound_id": 3222547, "pref_name": "ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE)", "inchikey": "XTWYTFMLZFPYCI-KQYNXXCUSA-N", "inchi": "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1", "smiles": "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N"}, {"compound_id": 3256337, "pref_name": "12-METHYLHEXAHYDRO-4H,9H-10B,10C-ETHANO-1,4-METHANOOXEPINO[3,4,5-IJ]OXIRENO[B]QUINOLIZIN-2(1H)-ONE (ANNOTININE)", "inchikey": "MVITYUVPZPGMRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3", "smiles": "CC1C[C@@]23[C@]14[C@@H]5C[C@H]([C@H]2CCCN3C[C@@H]6[C@H]4O6)OC5=O"}, {"compound_id": 3433382, "pref_name": "(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL 3-(2,2-DIBROMOETHENYL)-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE", "inchikey": "AFVRDMLCMWLGIW-ZZJXXMMESA-N", "inchi": "InChI=1S/C42H58Br2O9/c1-9-22(2)36-25(5)15-16-41(53-36)20-29-18-28(52-41)14-13-24(4)35(51-39(47)33-30(19-32(43)44)40(33,7)8)23(3)11-10-12-27-21-49-37-34(45)26(6)17-31(38(46)50-29)42(27,37)48/h10-13,17,19,22-23,25,28-31,33-37,45,48H,9,14-16,18,20-21H2,1-8H3/b11-10+,24-13+,27-12+/t22?,23-,25-,28+,29-,30?,31-,33?,34+,35-,36+,37+,41+,42+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](OC(=O)C4C(C=C(Br)Br)C4(C)C)[C@@H](C)\\C=C\\C=C\\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2"}, {"compound_id": 3236947, "pref_name": "NIFURMAZOLE", "inchikey": "IKQHXERIXMQWQK-LYTCUFGASA-N", "inchi": "InChI=1S/C11H10N4O6/c16-7-13-9(17)6-14(11(13)18)12-5-1-2-8-3-4-10(21-8)15(19)20/h1-5,16H,6-7H2/b2-1+,12-5+", "smiles": "OCN1C(=O)CN(N=CC=Cc2oc(cc2)[N+]([O-])=O)C1=O"}, {"compound_id": 3459429, "pref_name": "1-(4-(6-CHLOROBENZO[D]THIAZOL-2-YL)-1,4-DIAZEPAN-1-YL)-3-(4-NITROPHENOXY)PROPAN-2-OL", "inchikey": "IOMCDXVULWOIFV-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23ClN4O4S/c22-15-2-7-19-20(12-15)31-21(23-19)25-9-1-8-24(10-11-25)13-17(27)14-30-18-5-3-16(4-6-18)26(28)29/h2-7,12,17,27H,1,8-11,13-14H2", "smiles": "OC(COc1ccc(cc1)[N+](=O)[O-])CN2CCCN(CC2)c3nc4ccc(Cl)cc4s3"}, {"compound_id": 3227671, "pref_name": "DIDROVALTRATE", "inchikey": "PHHROXLDZHUIGO-PNBTUHDLSA-N", "inchi": "InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1", "smiles": "CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1C[C@H](OC(=O)C)[C@@]12CO1"}, {"compound_id": 3437313, "pref_name": "3-METHOXY-6,6-DIMETHYL-3-PHENYL-3,6-DIHYDRO-2H-PYRAN", "inchikey": "IUEZOZQMSXUREL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O2/c1-13(2)9-10-14(15-3,11-16-13)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3", "smiles": "COC1(COC(C)(C)C=C1)c2ccccc2"}, {"compound_id": 3456456, "pref_name": "5-(((6-CHLOROPYRIDIN-3-YL)METHYL)(ETHYL)AMINO)-3-ISOPROPOXY-1,2-DIMETHYL-4-NITRO-2,3-DIHYDRO-1H-PYRROL-2-OL", "inchikey": "MXBKUBZVMVRHIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25ClN4O4/c1-6-21(10-12-7-8-13(18)19-9-12)16-14(22(24)25)15(26-11(2)3)17(4,23)20(16)5/h7-9,11,15,23H,6,10H2,1-5H3", "smiles": "CCN(Cc1ccc(Cl)nc1)C2=C(C(OC(C)C)C(C)(O)N2C)[N+](=O)[O-]"}, {"compound_id": 3213010, "pref_name": "OXO SOTALOL HYDROCHLORIDE", "inchikey": "PGJCHLFPMKTGCD-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,13-14H,8H2,1-3H3", "smiles": "Cl.CC(C)NCC(=O)c1ccc(NS(=O)(=O)C)cc1"}, {"compound_id": 3226442, "pref_name": "TERDECAMYCIN", "inchikey": "ZNZIMXXFUIVOSF-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H43N3O8/c1-19-7-10-23(36)18-25-21(3)27(37)31(5,29(39)42-25)26(32-28(38)22(4)35)17-20(2)9-12-24(11-8-19)41-30(40)34-15-13-33(6)14-16-34/h7-10,12,17,21,23-26,36H,11,13-16,18H2,1-6H3,(H,32,38)", "smiles": "CC1C2CC(O)C=CC(=CCC(OC(=O)N3CCN(C)CC3)/C=C/C(=C/C(NC(=O)C(C)=O)C(C)(C(=O)O2)C1=O)C)C"}, {"compound_id": 3194447, "pref_name": "2(1H)-QUINOLINONE, HYDRAZONE", "inchikey": "QMVCLSHKMIGEFN-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9N3/c10-12-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,10H2,(H,11,12)", "smiles": "NNc1nc2c(cccc2)cc1"}, {"compound_id": 3198454, "pref_name": "2-[(4-FLUOROPHENYL)AMINO]ACETAMIDE", "inchikey": "XFNITYDLAJLCMW-UHFFFAOYSA-N", "inchi": "InChI=1/C8H9FN2O/c9-6-1-3-7(4-2-6)11-5-8(10)12/h1-4,11H,5H2,(H2,10,12)", "smiles": "O=C(N)CNC1=CC=C(F)C=C1"}, {"compound_id": 3197399, "pref_name": "ETHYL 3-HYDROXYBENZOATE", "inchikey": "MWSMNBYIEBRXAL-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H10O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3", "smiles": "CCOC(=O)c1cccc(O)c1"}, {"compound_id": 3197299, "pref_name": "UBIQUINONE Q1", "inchikey": "SOECUQMRSRVZQQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3", "smiles": "CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C"}, {"compound_id": 3430901, "pref_name": "5,7-DIHYDROXY-2-(2-HYDROXYPHENYL)-8-(5-METHYL-2-(PROP-1-EN-2-YL)HEX-4-ENYL)CHROMAN-4-ONE", "inchikey": "OGBMVWVBHWHRGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3", "smiles": "CC(=CCC(Cc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3O)C(=C)C)C"}, {"compound_id": 3243669, "pref_name": "4,4'-BIS[[4-ANILINO-6-(METHYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-2,2'-STILBENE DISULFONIC ACID DISODIUM", "inchikey": "KQIXHGNMGGYJAC-QDBORUFSSA-L", "inchi": "InChI=1/C34H32N12O6S2.2Na/c1-35-29-41-31(37-23-9-5-3-6-10-23)45-33(43-29)39-25-17-15-21(27(19-25)53(47,48)49)13-14-22-16-18-26(20-28(22)54(50,51)52)40-34-44-30(36-2)42-32(46-34)38-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,47,48,49)(H,50,51,52)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].CNc1nc(Nc2ccccc2)nc(Nc3ccc(C=Cc4ccc(Nc5nc(NC)nc(Nc6ccccc6)n5)cc4S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-])n1"}, {"compound_id": 3430875, "pref_name": "METHYL OLEATE", "inchikey": "QYDYPVFESGNLHU-KHPPLWFESA-N", "inchi": "InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-", "smiles": "CCCCCCCC\\C=C/CCCCCCCC(=O)OC"}, {"compound_id": 3255636, "pref_name": "5-ACETYL-2,4-DIMETHYLTHIAZOLE", "inchikey": "BLQOKWQUTLNKON-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3", "smiles": "CC(=O)c1c(C)nc(C)s1"}, {"compound_id": 3439642, "pref_name": "1-(7-CYANO-5-HYDROXY-5-MORPHOLIN-4-YL-2,3,5,6-TETRAHYDRO-1H-PYRROLIZIN-6-YL)-3-ETHYLTHIOUREA", "inchikey": "ZTKFXHWDUHBYOH-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23N5O2S/c1-2-17-14(23)18-13-11(10-16)12-4-3-5-20(12)15(13,21)19-6-8-22-9-7-19/h13,21H,2-9H2,1H3,(H2,17,18,23)", "smiles": "CCNC(=S)NC1C(=C2CCCN2C1(O)N3CCOCC3)C#N"}, {"compound_id": 3436219, "pref_name": "1-(1-(1H-BENZIMIDAZOL-2-YL)ETHYLIDENEAMINO)-6-(4-(DIMETHYLAMINO)BENZYLIDENEAMINO)-4-(2-HYDROXYPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3,5-DICARBONITRILE", "inchikey": "WEIUSTQAKBMXKQ-RLFVTUOHSA-N", "inchi": "InChI=1S/C31H24N8O2/c1-19(29-35-25-9-5-6-10-26(25)36-29)37-39-30(34-18-20-12-14-21(15-13-20)38(2)3)23(16-32)28(24(17-33)31(39)41)22-8-4-7-11-27(22)40/h4-15,18,40H,1-3H3,(H,35,36)/b34-18+,37-19+", "smiles": "CN(C)c1ccc(\\C=N\\C2=C(C#N)C(=C(C#N)C(=O)N2\\N=C(/C)\\c3nc4ccccc4[nH]3)c5ccccc5O)cc1"}, {"compound_id": 3205358, "pref_name": "1,2-BENZENEDICARBONITRILE, 3,4,5,6-TETRACHLORO- (9CI)", "inchikey": "OQHXZZGZASQSOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C8Cl4N2/c9-5-3(1-13)4(2-14)6(10)8(12)7(5)11", "smiles": "Clc1c(Cl)c(Cl)c(C#N)c(C#N)c1Cl"}, {"compound_id": 3192938, "pref_name": "TERT-BUTYL (4-AMINOPHENYL)CARBAMATE", "inchikey": "WIVYTYZCVWHWSH-UHFFFAOYSA-N", "inchi": "InChI=1/C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h4-7H,12H2,1-3H3,(H,13,14)", "smiles": "O=C(OC(C)(C)C)NC1=CC=C(N)C=C1"}, {"compound_id": 3460352, "pref_name": "ETHYL 2-ACETAMIDO-5-CARBAMOYL-4-METHYLTHIOPHENE-3-CARBOXYLATE", "inchikey": "RKIYVTJCWCNFEL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O4S/c1-4-17-11(16)7-5(2)8(9(12)15)18-10(7)13-6(3)14/h4H2,1-3H3,(H2,12,15)(H,13,14)", "smiles": "CCOC(=O)c1c(C)c(sc1NC(=O)C)C(=O)N"}, {"compound_id": 3459527, "pref_name": "3-(5-CHLORO-1H-INDOL-3-YL)-N-(3-(2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL)PROPYL)PROPANAMIDE", "inchikey": "OLLZIBKCXFHLLE-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23ClF3N3O2/c1-14-18(20-12-17(33-24(26,27)28)6-8-22(20)31-14)3-2-10-29-23(32)9-4-15-13-30-21-7-5-16(25)11-19(15)21/h5-8,11-13,30-31H,2-4,9-10H2,1H3,(H,29,32)", "smiles": "Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCCNC(=O)CCc3c[nH]c4ccc(Cl)cc34"}, {"compound_id": 3195258, "pref_name": "1,2,3,7,8,9-HEXABROMODIBENZOFURAN", "inchikey": "BWGBHHLGDVHQEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H2Br6O/c13-3-1-5-7(11(17)9(3)15)8-6(19-5)2-4(14)10(16)12(8)18/h1-2H", "smiles": "BrC1=C(Br)C(Br)=C2C(OC3=CC(Br)=C(Br)C(Br)=C23)=C1"}, {"compound_id": 3253043, "pref_name": "FURAN, TETRAHYDRO-3-METHYL-", "inchikey": "LJPCNSSTRWGCMZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O/c1-5-2-3-6-4-5/h5H,2-4H2,1H3", "smiles": "CC1CCOC1"}, {"compound_id": 3231311, "pref_name": "[D\u2010GLU(OCH2CH(CH3)OH)6]MC\u2010LR", "inchikey": "BIPKFIXFAARAAI-GBMZIOTESA-N", "inchi": "InChI=1S/C52H80N10O13/c1-28(2)24-40-49(70)61-43(50(71)72)33(7)45(66)58-38(18-15-23-55-52(53)54)48(69)57-37(20-19-29(3)25-30(4)41(74-11)26-36-16-13-12-14-17-36)32(6)44(65)59-39(51(73)75-27-31(5)63)21-22-42(64)62(10)35(9)47(68)56-34(8)46(67)60-40/h12-14,16-17,19-20,25,28,30-34,37-41,43,63H,9,15,18,21-24,26-27H2,1-8,10-11H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H4,53,54,55)/b20-19+,29-25+/t30-,31?,32-,33-,34+,37-,38-,39+,40-,41-,43+/m0/s1", "smiles": "C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)OCC(C)O)C(=O)O)[C@H](Cc1ccccc1)OC"}, {"compound_id": 3215847, "pref_name": "2,3-DIHYDROXYTEREPHTHALIC ACID", "inchikey": "OHLSHRJUBRUKAN-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6O6/c9-5-3(7(11)12)1-2-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)", "smiles": "OC(=O)c1ccc(C(=O)O)c(O)c1O"}, {"compound_id": 3255542, "pref_name": "CALCIUM MAGNESIUM DICARBONATE", "inchikey": "HHSPVTKDOHQBKF-UHFFFAOYSA-J", "inchi": "InChI=1/2CH2O3.Ca.Mg/c2*2-1(3)4;;/h2*(H2,2,3,4);;/q;;2*+2/p-4", "smiles": "[Mg+2].[Ca+2].[O-]C(=O)[O-].[O-]C(=O)[O-]"}, {"compound_id": 3252253, "pref_name": "(R)-(-)-ALPHA-METHOXYPHENYLACETIC ACID", "inchikey": "DIWVBIXQCNRCFE-MRVPVSSYSA-N", "inchi": "InChI=1/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)", "smiles": "CO[C@@H](C(=O)O)c1ccccc1"}, {"compound_id": 3243049, "pref_name": "3-[BIS(2-HYDROXYPROPYL)AMINO]-2-HYDROXYPROPYL 2-METHYL-2-NONYLUNDECANOATE", "inchikey": "GBWKVMIBMYVCPK-UHFFFAOYSA-N", "inchi": "InChI=1/C30H61NO5/c1-6-8-10-12-14-16-18-20-30(5,21-19-17-15-13-11-9-7-2)29(35)36-25-28(34)24-31(22-26(3)32)23-27(4)33/h26-28,32-34H,6-25H2,1-5H3", "smiles": "O=C(OCC(O)CN(CC(O)C)CC(O)C)C(C)(CCCCCCCCC)CCCCCCCCC"}, {"compound_id": 3201078, "pref_name": "BORRELIDIN", "inchikey": "OJCKRNPLOZHAOU-UGKRXNSESA-N", "inchi": "InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1", "smiles": "C[C@H]1C[C@H](C[C@@H]([C@H](/C(=CC=CC[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C"}, {"compound_id": 3199907, "pref_name": "HYDROXYHOMOSILDENAFIL", "inchikey": "NEYKRKVLEWKOBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31)", "smiles": "CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CCO)CC1"}, {"compound_id": 2123846, "pref_name": "EPIRUBICIN HYDROCHLORIDE", "inchikey": "MWWSFMDVAYGXBV-FGBSZODSSA-N", "inchi": "InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22-,27-;/m0./s1", "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1.Cl"}, {"compound_id": 3447887, "pref_name": "VICOLIDE D", "inchikey": "LMCSPYCFRTWDOG-HAZRYHAPSA-N", "inchi": "InChI=1S/C20H26O7/c1-9-6-13(21)8-10(2)17(26-19(24)20(5)12(4)27-20)16(22)15-11(3)18(23)25-14(15)7-9/h6,10,12,14-17,22H,3,7-8H2,1-2,4-5H3/b9-6-/t10-,12-,14-,15+,16-,17-,20-/m1/s1", "smiles": "C[C@@H]1CC(=O)\\C=C(\\C)/C[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)[C@@H]1OC(=O)[C@]3(C)O[C@@H]3C"}, {"compound_id": 3445060, "pref_name": "DIMETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE", "inchikey": "YMWRFBLVGVAEEC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN2O4S/c1-10-15(19(24)26-3)17(16(11(2)22-10)20(25)27-4)14-9-28-18(23-14)12-5-7-13(21)8-6-12/h5-9,17,22H,1-4H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC)C"}, {"compound_id": 3236586, "pref_name": "EDUARDINE", "inchikey": "MWBJDDYEYGDWCZ-UWGLCIHQSA-N", "smiles": "C[C@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C"}, {"compound_id": 3229933, "pref_name": "2-OCTYLDODECYL ACETATE", "inchikey": "WHCASFSSRGWZGS-UHFFFAOYSA-N", "inchi": "InChI=1/C22H44O2/c1-4-6-8-10-12-13-15-17-19-22(20-24-21(3)23)18-16-14-11-9-7-5-2/h22H,4-20H2,1-3H3", "smiles": "O=C(OCC(CCCCCCCC)CCCCCCCCCC)C"}, {"compound_id": 3239667, "pref_name": "TRIISOOCTYL BENZENE-1,2,4-TRICARBOXYLATE", "inchikey": "WDRCVXGINNJWPH-UHFFFAOYSA-N", "inchi": "InChI=1/C33H54O6/c1-25(2)16-10-7-13-21-37-31(34)28-19-20-29(32(35)38-22-14-8-11-17-26(3)4)30(24-28)33(36)39-23-15-9-12-18-27(5)6/h19-20,24-27H,7-18,21-23H2,1-6H3", "smiles": "O=C(OCCCCCC(C)C)C1=CC=C(C(=O)OCCCCCC(C)C)C(=C1)C(=O)OCCCCCC(C)C"}, {"compound_id": 3251462, "pref_name": "BENZALDEHYDE, 4-(ACETYLOXY)-3-METHOXY-", "inchikey": "PZSJOBKRSVRODF-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3", "smiles": "COc1c(OC(=O)C)ccc(C=O)c1"}, {"compound_id": 3459962, "pref_name": "N-(4-(N-((4-OXO-3-O-TOLYL-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)SULFAMOYL)PHENYL)ACETAMIDE", "inchikey": "RELLNZMPSOLVCX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H22N4O4S/c1-16-7-3-6-10-22(16)28-23(27-21-9-5-4-8-20(21)24(28)30)15-25-33(31,32)19-13-11-18(12-14-19)26-17(2)29/h3-14,25H,15H2,1-2H3,(H,26,29)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4ccccc4C"}, {"compound_id": 3203416, "pref_name": "4-(2,2,3-TRIMETHYLCYCLOPENTYL)BUTANOIC ACID", "inchikey": "LYFXCRCUENNESS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O2/c1-9-7-8-10(12(9,2)3)5-4-6-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)", "smiles": "CC1CCC(C1(C)C)CCCC(=O)O"}, {"compound_id": 3447070, "pref_name": "1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-(2-NITROPHENYL)PROP-2-EN-1-ONE", "inchikey": "RDFUQVBQTAHNQR-MDZDMXLPSA-N", "inchi": "InChI=1S/C16H11N3O3/c20-15(16-17-12-6-2-3-7-13(12)18-16)10-9-11-5-1-4-8-14(11)19(21)22/h1-10H,(H,17,18)/b10-9+", "smiles": "[O-][N+](=O)c1ccccc1\\C=C\\C(=O)c2nc3ccccc3[nH]2"}, {"compound_id": 3201405, "pref_name": "1,3,5-TRIAZINE-2,4,6-TRIAMINE MONOPHOSPHATE", "inchikey": "XFZRQAZGUOTJCS-UHFFFAOYSA-N", "inchi": "InChI=1/C3H6N6.H3O4P/c4-1-7-2(5)9-3(6)8-1;1-5(2,3)4/h(H6,4,5,6,7,8,9);(H3,1,2,3,4)", "smiles": "Nc1nc(N)nc(N)n1.OP(O)(=O)O"}, {"compound_id": 3245862, "pref_name": "(R)-5,6,6A,7-TETRAHYDRO-1,2,9,10-TETRAMETHOXY-6-METHYL-4H-DIBENZO[DE,G]QUINOLINE", "inchikey": "RUZIUYOSRDWYQF-OAHLLOKOSA-N", "inchi": "InChI=1/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3", "smiles": "COc1cc2C[C@H]3N(C)CCc4cc(OC)c(OC)c(c2cc1OC)c34"}, {"compound_id": 3433608, "pref_name": 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"CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O"}, {"compound_id": 2133375, "pref_name": "CASOPITANT", "inchikey": "XGGTZCKQRWXCHW-WMTVXVAQSA-N", "inchi": "InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1", "smiles": "CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1"}, {"compound_id": 2324240, "pref_name": "FOSDENOPTERIN", "inchikey": "CZAKJJUNKNPTTO-AJFJRRQVSA-N", "inchi": "InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1", "smiles": "Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2"}, {"compound_id": 2324951, "pref_name": "SHR-4640", "inchikey": "QGBWIYLNOBYNDL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12BrNO2S/c15-9-2-3-11-10(8-9)12(4-7-16-11)19-14(13(17)18)5-1-6-14/h2-4,7-8H,1,5-6H2,(H,17,18)", "smiles": "O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1"}, {"compound_id": 3459182, "pref_name": "8-METHOXY-3-(5-(5-CHLORO-2-HYDROXYBENZOYL)PYRIDIN-2-YL)-COUMARIN", "inchikey": "BLCPTAKVUXEUBE-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H14ClNO5/c1-28-19-4-2-3-12-9-15(22(27)29-21(12)19)17-7-5-13(11-24-17)20(26)16-10-14(23)6-8-18(16)25/h2-11,25H,1H3", "smiles": "COc1cccc2C=C(C(=O)Oc12)c3ccc(cn3)C(=O)c4cc(Cl)ccc4O"}, {"compound_id": 3241492, "pref_name": "DIPOTASSIUM OXIDE", "inchikey": "CHWRSCGUEQEHOH-UHFFFAOYSA-N", "inchi": "InChI=1S/2K.O/q2*+1;-2", "smiles": "[O--].[K+].[K+]"}, {"compound_id": 3228522, "pref_name": "1-ETHYL-2-[[3-(4-SULPHONATOBUTYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]QUINOLINIUM", "inchikey": "DCTMOORIUHYEPD-UHFFFAOYSA-N", "inchi": "InChI=1/C23H24N2O3S2/c1-2-24-19(14-13-18-9-3-4-10-20(18)24)17-23-25(15-7-8-16-30(26,27)28)21-11-5-6-12-22(21)29-23/h3-6,9-14,17H,2,7-8,15-16H2,1H3", "smiles": "O=S(=O)([O-])CCCCN1C(SC=2C=CC=CC21)=CC=3C=CC=4C=CC=CC4[N+]3CC"}, {"compound_id": 3435762, "pref_name": "N-(3,4-DICHLOROPHENYL)-2-METHYL-3-NITROBENZAMIDE", "inchikey": "ATRMCGMFUQBVPN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10Cl2N2O3/c1-8-10(3-2-4-13(8)18(20)21)14(19)17-9-5-6-11(15)12(16)7-9/h2-7H,1H3,(H,17,19)", "smiles": "Cc1c(cccc1[N+](=O)[O-])C(=O)Nc2ccc(Cl)c(Cl)c2"}, {"compound_id": 3240950, "pref_name": "1,1-DICHLOROBUTA-1,3-DIENE", "inchikey": "PDKAXHLOFWCWIH-UHFFFAOYSA-N", "inchi": "InChI=1/C4H4Cl2/c1-2-3-4(5)6/h2-3H,1H2", "smiles": "ClC(Cl)=CC=C"}, {"compound_id": 3258840, "pref_name": "2,2'-HEXANE-1,6-DIYLBISOXIRANE", "inchikey": "CFHWRTNORXTUDE-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O2/c1(3-5-9-7-11-9)2-4-6-10-8-12-10/h9-10H,1-8H2", "smiles": "O1CC1CCCCCCC2OC2"}, {"compound_id": 3230708, "pref_name": "CLODANTOIN", "inchikey": "VOGJJBHRUDVEFM-UHFFFAOYSA-N", "inchi": "InChI=1/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18)", "smiles": "O=C1NC(C(=O)N1SC(Cl)(Cl)Cl)C(CC)CCCC"}, {"compound_id": 3217256, "pref_name": "ALNIDITAN", "inchikey": "QVSXOXCYXPQXMF-OAHLLOKOSA-N", "inchi": "InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)/t15-/m1/s1", "smiles": "C(CNC[C@H]1CCc2ccccc2O1)CNC3=NCCCN3"}, {"compound_id": 3435127, "pref_name": "(S)-TERT-BUTYL 5-OXO-1-((2,3,6,7-TETRAMETHOXYPHENANTHREN-9-YL)METHYL)PYRROLIDINE-2-CARBOXYLATE", "inchikey": "OLYLZRRSAXOPOA-NRFANRHFSA-N", "inchi": "InChI=1S/C28H33NO7/c1-28(2,3)36-27(31)21-8-9-26(30)29(21)15-17-10-16-11-22(32-4)23(33-5)12-18(16)20-14-25(35-7)24(34-6)13-19(17)20/h10-14,21H,8-9,15H2,1-7H3/t21-/m0/s1", "smiles": "COc1cc2cc(CN3[C@@H](CCC3=O)C(=O)OC(C)(C)C)c4cc(OC)c(OC)cc4c2cc1OC"}, {"compound_id": 3257056, "pref_name": "ISOPROPYL (Z,Z)-9,9-DIBUTYL-2-METHYL-4,7,11-TRIOXO-3,8,10-TRIOXA-9-STANNATETRADECA-5,12-DIEN-14-OATE", "inchikey": "QWKDQXNGJACGFP-VGKOASNMSA-L", "inchi": "InChI=1/2C7H10O4.2C4H9.Sn/c2*1-5(2)11-7(10)4-3-6(8)9;2*1-3-4-2;/h2*3-5H,1-2H3,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC22H36O8Sn/c1-7-9-15-31(16-10-8-2,29-21(25)13-11-19(23)27-17(3)4)30-22(26)14-12-20(24)28-18(5)6/h11-14,17-18H,7-10,15-16H2,1-6H3", "smiles": "O=C(OC(C)C)C=CC(=O)O[Sn](OC(=O)C=CC(=O)OC(C)C)(CCCC)CCCC"}, {"compound_id": 3447501, "pref_name": "4-(4-ETHYLPIPERAZIN-1-YL)BUTYL 2,2-DIPHENYLPROPANOATE", "inchikey": "RBKNUMRHHUJMHY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H34N2O2/c1-3-26-17-19-27(20-18-26)16-10-11-21-29-24(28)25(2,22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-9,12-15H,3,10-11,16-21H2,1-2H3", "smiles": "CCN1CCN(CCCCOC(=O)C(C)(c2ccccc2)c3ccccc3)CC1"}, {"compound_id": 3433646, "pref_name": "OCIMENE", "inchikey": "IHPKGUQCSIINRJ-CSKARUKUSA-N", "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+", "smiles": "CC(=CC\\C=C(/C)\\C=C)C"}, {"compound_id": 3193330, "pref_name": "5-CHLORO-2-NITROANILINE", "inchikey": "ZCWXYZBQDNFULS-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2", "smiles": "Nc1cc(Cl)ccc1[N+](=O)[O-]"}, {"compound_id": 3195569, "pref_name": "TABERSONINE", "inchikey": "FNGGIPWAZSFKCN-ACRUOGEOSA-N", "inchi": "InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1", "smiles": "CC[C@@]12CC(=C3Nc4c(cccc4)[C@]43CCN(CC=C1)[C@@H]24)C(=O)OC"}, {"compound_id": 3199078, "pref_name": "((1-AMINO-2-NAPHTHYL)OXY)ACETIC ACID", "inchikey": "YUDGWDNZKSVTHL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO3/c13-12-9-4-2-1-3-8(9)5-6-10(12)16-7-11(14)15/h1-6H,7,13H2,(H,14,15)", "smiles": "Nc1c(OCC(=O)O)ccc2c1cccc2"}, {"compound_id": 3214535, "pref_name": "1-[2-[2-CHLORO-4-(4-CHLORO-PHENOXY)-PHENYL]-2-1H-[1,2,4]TRIAZOL-YL]-ETHANOL", "inchikey": "VAQPXEJTEHKUJV-HNNXBMFYSA-N", "inchi": "InChI=1S/C16H13Cl2N3O3/c17-10-1-4-16(14(22)5-10)24-11-2-3-12(13(18)6-11)15(23)7-21-9-19-8-20-21/h1-6,8-9,15,22-23H,7H2", "smiles": "OC(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2O)cc1Cl"}, {"compound_id": 3259066, "pref_name": "1,5-NAPHTHALENEDISULFONIC ACID, 3,3'-[CARBONYLBIS[IMINO(5-METHOXY-2-METHYL-4,1-PHENYLENE)AZO]]BIS-", "inchikey": "PYZZWCXOEADQTK-UHFFFAOYSA-N", "inchi": "InChI=1S/C37H32N6O15S4/c1-19-11-29(31(57-3)17-27(19)42-40-21-13-25-23(35(15-21)61(51,52)53)7-5-9-33(25)59(45,46)47)38-37(44)39-30-12-20(2)28(18-32(30)58-4)43-41-22-14-26-24(36(16-22)62(54,55)56)8-6-10-34(26)60(48,49)50/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,43-41?", "smiles": "COc1cc(N=Nc2cc3c(cccc3S(=O)(=O)O)c(c2)S(=O)(=O)O)c(C)cc1NC(=O)Nc1cc(C)c(cc1OC)N=Nc1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O"}, {"compound_id": 3235404, "pref_name": "ETHANONE, 1-(1-HYDROXYCYCLOHEXYL)-", "inchikey": "JKAKPUWJSRMKFH-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H14O2/c1-7(9)8(10)5-3-2-4-6-8/h10H,2-6H2,1H3", "smiles": "CC(=O)C1(O)CCCCC1"}, {"compound_id": 3196187, "pref_name": "1-[[4-(TERT-BUTYLAMINO)-6-METHYLSULFANYL-1,3,5-TRIAZIN-2-YL]AMINO]ETHANOL", "inchikey": "PVGZWYYCGWPQRV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H19N5OS/c1-6(16)11-7-12-8(15-10(2,3)4)14-9(13-7)17-5/h6,16H,1-5H3,(H2,11,12,13,14,15)", "smiles": "CC(N=c1nc([nH]c(n1)SC)NC(C)(C)C)O"}, {"compound_id": 3219785, "pref_name": "METOXEPIN", "inchikey": "GXGQMMZHTFRNBT-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22N2O2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,13-14H,9-12H2,1-2H3", "smiles": "COc1ccc2Oc3ccccc3C=C(N4CCN(C)CC4)c2c1"}, {"compound_id": 3448681, "pref_name": "8-F-D-DIBOA", "inchikey": "BHRSAOKCHXFERD-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H6FNO3/c9-5-2-1-3-6-8(5)13-4-7(11)10(6)12/h1-3,12H,4H2", "smiles": "ON1C(=O)COc2c(F)cccc12"}, {"compound_id": 3216372, "pref_name": "4-METHOXY-3-[2-(METHYLAMINO)PROPYL]PHENOL", "inchikey": "MJHSFKIGFVIAFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H17NO2/c1-8(12-2)6-9-7-10(13)4-5-11(9)14-3/h4-5,7-8,12-13H,6H2,1-3H3", "smiles": "CC(Cc1cc(ccc1OC)O)NC"}, {"compound_id": 3208162, "pref_name": "2-[2-(4-METHYLCYCLOHEX-3-EN-1-YL)PROPYL]TETRAHYDROFURAN", "inchikey": "ODEPOTOWUZWOLA-UHFFFAOYSA-N", "inchi": "InChI=1/C14H24O/c1-11-5-7-13(8-6-11)12(2)10-14-4-3-9-15-14/h5,12-14H,3-4,6-10H2,1-2H3", "smiles": "O1CCCC1CC(C)C2CC=C(C)CC2"}, {"compound_id": 3441728, "pref_name": "2-(4-BROMO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-2-FLUOROPHENYL)ISOINDOLINE-1,3-DIONE", "inchikey": "JQOCMLJMHINJGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H10BrF3N4O3/c1-8-23-26(18(29)24(8)17(21)22)13-7-14(12(20)6-11(13)19)25-15(27)9-4-2-3-5-10(9)16(25)28/h2-7,17H,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2Br"}, {"compound_id": 3433432, "pref_name": "(Z)-3-BENZYL-5-(4-NITROBENZYLIDENE)FURAN-2(5H)-ONE ", "inchikey": "HGEJZYYCCMVMBA-BOPFTXTBSA-N", "inchi": "InChI=1S/C18H13NO4/c20-18-15(10-13-4-2-1-3-5-13)12-17(23-18)11-14-6-8-16(9-7-14)19(21)22/h1-9,11-12H,10H2/b17-11-", "smiles": "[O-][N+](=O)c1ccc(\\C=C\\2/OC(=O)C(=C2)Cc3ccccc3)cc1"}, {"compound_id": 3440534, "pref_name": "CIS-JASMONE", "inchikey": "XMLSXPIVAXONDL-PLNGDYQASA-N", "inchi": "InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-", "smiles": "CC\\C=C/CC1=C(C)CCC1=O"}, {"compound_id": 3198193, "pref_name": "HYDROXYPETHIDINE", "inchikey": "WTJBNMUWRKPFRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H21NO3/c1-3-19-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3", "smiles": "CCOC(=O)C1(CCN(C)CC1)c1cc(O)ccc1"}, {"compound_id": 3449917, "pref_name": "RAC-(E)-2-(2-((1-(4-CHLOROPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "XOSCCFCSNBJWEC-LPYMAVHISA-N", "inchi": "InChI=1S/C19H21ClN2O3/c1-13(14-8-10-16(20)11-9-14)22-25-12-15-6-4-5-7-17(15)18(24-3)19(23)21-2/h4-11,18H,12H2,1-3H3,(H,21,23)/b22-13+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccc(Cl)cc2"}, {"compound_id": 3428916, "pref_name": "{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-CARBAMIC ACID TERT-BUTYL ESTER ", "inchikey": "RIXNAEWADQASCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C29H34N6O3/c1-5-6-9-23-17-16-22(18-30-28(37)38-29(2,3)4)27(36)35(23)19-20-12-14-21(15-13-20)24-10-7-8-11-25(24)26-31-33-34-32-26/h7-8,10-17H,5-6,9,18-19H2,1-4H3,(H,30,37)(H,31,32,33,34)", "smiles": "CCCCC1=CC=C(CNC(=O)OC(C)(C)C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4"}, {"compound_id": 3235592, "pref_name": "O-CRESOL-4(OR 6)-SULFONIC ACID", "inchikey": "ODEFERITUOZPHJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O4S/c1-5-3-2-4-6(7(5)8)12(9,10)11/h2-4,8H,1H3,(H,9,10,11)", "smiles": "Cc1cccc(c1O)S(=O)(=O)O"}, {"compound_id": 3247353, "pref_name": "DOCOSYL ACRYLATE", "inchikey": "KHAYCTOSKLIHEP-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25(26)4-2/h4H,2-3,5-24H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C"}, {"compound_id": 3223563, "pref_name": "2,2,7,7,9,9-HEXAMETHYL-1-OXA-3,8-DIAZASPIRO(4.5)DECAN-4-ONE", "inchikey": "PJMWCYRMBJWCCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H24N2O2/c1-10(2)7-13(8-11(3,4)15-10)9(16)14-12(5,6)17-13/h15H,7-8H2,1-6H3,(H,14,16)", "smiles": "CC1(C)NC(=O)C2(CC(C)(C)NC(C)(C)C2)O1"}, {"compound_id": 3221332, "pref_name": "AMMONIUM PERFLUOROHEXANOATE", "inchikey": "OWCNWICUDXNCTI-UHFFFAOYSA-N", "inchi": "InChI=1S/C6HF11O2.H3N/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17;/h(H,18,19);1H3", "smiles": "[H][N]([H])([H])([H])OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3453926, "pref_name": "2-(3-((2-CHLOROPHENOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "GRYMBHSMADYSFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClNO3/c1-19-17(20)16(21-2)13-7-5-6-12(10-13)11-22-15-9-4-3-8-14(15)18/h3-10,16H,11H2,1-2H3,(H,19,20)", "smiles": "CNC(=O)C(OC)c1cccc(COc2ccccc2Cl)c1"}, {"compound_id": 3212326, "pref_name": "2-BUTANONE, 4-(2,6,6-TRIMETHYL-1,3-CYCLOHEXADIEN-1-YL)-", "inchikey": "SQFRYZPEWOZAKJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3", "smiles": "CC(=O)CCC1=C(C)C=CCC1(C)C"}, {"compound_id": 3227596, "pref_name": "9,10-ANTHRACENEDIONE, 1,5-BIS(METHYLAMINO)-", "inchikey": "YGOKTRWIJMNYPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2/c1-17-11-7-3-5-9-13(11)15(19)10-6-4-8-12(18-2)14(10)16(9)20/h3-8,17-18H,1-2H3", "smiles": "CNc1cccc2c1C(=O)c1c(c(NC)ccc1)C2=O"}, {"compound_id": 3454429, "pref_name": "N-(1-(4-CHLOROPHENYL)PROPYL)-2-CYANO-3,3-DIMETHYLBUTANAMIDE", "inchikey": "VFILGGVWSZDBOB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H21ClN2O/c1-5-14(11-6-8-12(17)9-7-11)19-15(20)13(10-18)16(2,3)4/h6-9,13-14H,5H2,1-4H3,(H,19,20)", "smiles": "CCC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1"}, {"compound_id": 3455569, "pref_name": "(E/Z)-2-CHLORO-N-(2-METHOXYETHYL)-N-(1-PHENYLPROP-1-ENYL)ACETAMIDE", "inchikey": "JQFZURVFCZEMNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18ClNO2/c1-3-13(12-7-5-4-6-8-12)16(9-10-18-2)14(17)11-15/h3-8H,9-11H2,1-2H3", "smiles": "COCCN(C(=O)CCl)\\C(=C/C)\\c1ccccc1"}, {"compound_id": 3210071, "pref_name": "DEHYDROCORYDALIN", "inchikey": "RFKQJTRWODZPHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1", "smiles": "CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC"}, {"compound_id": 3436085, "pref_name": "DIETHYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE", "inchikey": "LDEOVAHHWDPYJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20ClN3O4/c1-5-23-15(21)10-8(3)20-9(4)11(16(22)24-6-2)12(10)13-14(17)19-7-18-13/h7,12,20H,5-6H2,1-4H3,(H,18,19)", "smiles": "CCOC(=O)C1=C(C)NC(=C(C1c2[nH]cnc2Cl)C(=O)OCC)C"}, {"compound_id": 3212809, "pref_name": "CALCIUM METAPHOSPHATE", "inchikey": "ROPDWRCJTIRLTR-UHFFFAOYSA-L", "inchi": "InChI=1S/Ca.2HO3P/c;2*1-4(2)3/h;2*(H,1,2,3)/q+2;;/p-2", "smiles": "[Ca++].[O-]P(=O)=O.[O-]P(=O)=O"}, {"compound_id": 2321894, "pref_name": "TOZASERTIB", "inchikey": "GCIKSSRWRFVXBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)", "smiles": "Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1"}, {"compound_id": 3197449, "pref_name": "CYCLOHEXANECARBONITRILE", "inchikey": "VBWIZSYFQSOUFQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N/c8-6-7-4-2-1-3-5-7/h7H,1-5H2", "smiles": "N#CC1CCCCC1"}, {"compound_id": 2319487, "pref_name": "RACLOPRIDE C 11", "inchikey": "WAOQONBSWFLFPE-TXWZUYSVSA-N", "inchi": "InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1/i2-1", "smiles": "CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1O[11CH3]"}, {"compound_id": 2126216, "pref_name": "CETHROMYCIN", "inchikey": "PENDGIOBPJLVBT-AMXFZXBBSA-N", "inchi": "InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1", "smiles": "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC=Cc2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C"}, {"compound_id": 3243126, "pref_name": "ACETIC ACID, ISOTRIDECYL ESTER", "inchikey": "HBNFJAUKNDPDBF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-5-7-9-11-13-17-15(3)16/h14H,4-13H2,1-3H3", "smiles": "CC(C)CCCCCCCCCCOC(C)=O"}, {"compound_id": 3449772, "pref_name": "O-ISOPROPYL-N-(3-(4-(M-TOLYLOXY)PHENOXY)PROPYL)HYDROXYLAMINE", "inchikey": "LDXLQKYPMYPOCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H25NO3/c1-15(2)23-20-12-5-13-21-17-8-10-18(11-9-17)22-19-7-4-6-16(3)14-19/h4,6-11,14-15,20H,5,12-13H2,1-3H3", "smiles": "CC(C)ONCCCOc1ccc(Oc2cccc(C)c2)cc1"}, {"compound_id": 3201372, "pref_name": "2-HYDROXYPROPYL ACRYLATE", "inchikey": "GWZMWHWAWHPNHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O3/c1-3-6(8)9-4-5(2)7/h3,5,7H,1,4H2,2H3", "smiles": "CC(O)COC(=O)C=C"}, {"compound_id": 3200736, "pref_name": "HEPTADECYL METHACRYLATE", "inchikey": "PAIQEFSJYGYULU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(22)20(2)3/h2,4-19H2,1,3H3", "smiles": "CCCCCCCCCCCCCCCCCOC(=O)C(=C)C"}, {"compound_id": 3225268, "pref_name": "11-A,17-A,21-TRIHYDROXY-16-A-METHYL-5-A-PREGNANE-3,20-DIONE 21-ACETATE-11-(TOLUENE-4-SULPHONATE)", "inchikey": "BAOPJFFGWAXPHH-UHFFFAOYSA-N", "inchi": "InChI=1/C31H42O8S/c1-18-6-9-23(10-7-18)40(36,37)39-26-16-30(5)25(14-19(2)31(30,35)27(34)17-38-20(3)32)24-11-8-21-15-22(33)12-13-29(21,4)28(24)26/h6-7,9-10,19,21,24-26,28,35H,8,11-17H2,1-5H3", "smiles": "O=C(OCC(=O)C1(O)C(C)CC2C3CCC4CC(=O)CCC4(C)C3C(OS(=O)(=O)C5=CC=C(C=C5)C)CC21C)C"}, {"compound_id": 3445342, "pref_name": "2-(2-((4-CHLOROPHENOXY)METHYL)-3-METHYLBENZOFURAN-4-YLOXY)-N-(PYRIDIN-3-YLMETHYL)ETHANAMINE", "inchikey": "WCUBFNYFOROWGC-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23ClN2O3/c1-17-23(16-29-20-9-7-19(25)8-10-20)30-22-6-2-5-21(24(17)22)28-13-12-27-15-18-4-3-11-26-14-18/h2-11,14,27H,12-13,15-16H2,1H3", "smiles": "Cc1c(COc2ccc(Cl)cc2)oc3cccc(OCCNCc4cccnc4)c13"}, {"compound_id": 3443150, "pref_name": "N-(3-CHLORO-2-(3-HYDROXY-4-METHOXYPHENYL)-4-OXOAZETIDIN-1-YL)ISONICOTINAMIDE", "inchikey": "AYCNQDCXBDEDMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14ClN3O4/c1-24-12-3-2-10(8-11(12)21)14-13(17)16(23)20(14)19-15(22)9-4-6-18-7-5-9/h2-8,13-14,21H,1H3,(H,19,22)", "smiles": "COc1ccc(cc1O)C2C(Cl)C(=O)N2NC(=O)c3ccncc3"}, {"compound_id": 3454778, "pref_name": "8-(2,6-DIETHYL-4-METHYLPHENYL)-2-METHYLDIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE", "inchikey": "XYFFMHAAAAZOKT-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H26N2O3/c1-5-14-9-12(3)10-15(6-2)16(14)17-18(22)20-7-8-24-13(4)11-21(20)19(17)23/h9-10,13,17H,5-8,11H2,1-4H3", "smiles": "CCc1cc(C)cc(CC)c1C2C(=O)N3CCOC(C)CN3C2=O"}, {"compound_id": 3449517, "pref_name": "2-(2,6-DIFLUOROPHENYL)-4-(4-DODECYLPHENYL)-4,5-DIHYDROOXAZOLE", "inchikey": "OEHWLSITCWQOTO-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H35F2NO/c1-2-3-4-5-6-7-8-9-10-11-13-21-16-18-22(19-17-21)25-20-31-27(30-25)26-23(28)14-12-15-24(26)29/h12,14-19,25H,2-11,13,20H2,1H3", "smiles": "CCCCCCCCCCCCc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F"}, {"compound_id": 3255374, "pref_name": "3,5,5-TRIMETHYLHEXYL METHACRYLATE", "inchikey": "BBPSWYWJFWHIHC-UHFFFAOYSA-N", "inchi": "InChI=1/C13H24O2/c1-10(2)12(14)15-8-7-11(3)9-13(4,5)6/h11H,1,7-9H2,2-6H3", "smiles": "O=C(OCCC(C)CC(C)(C)C)C(=C)C"}, {"compound_id": 3242275, "pref_name": "9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-[4-(2-OXOPROPOXY)PHENOXY]-", "inchikey": "QKSHXKRSGMVHSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H17NO6/c1-12(25)11-29-13-6-8-14(9-7-13)30-18-10-17(26)19-20(21(18)24)23(28)16-5-3-2-4-15(16)22(19)27/h2-10,26H,11,24H2,1H3", "smiles": "CC(=O)COc1ccc(Oc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)cc1"}, {"compound_id": 3227292, "pref_name": "TRIOCTADECYLALUMINIUM", "inchikey": "FPTXIDMSUMCELA-UHFFFAOYSA-N", "inchi": "InChI=1/3C18H37.Al/c3*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;/h3*1,3-18H2,2H3;/rC54H111Al/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3", "smiles": "CCCCCCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 2124017, "pref_name": "FLUORESCEIN SODIUM", "inchikey": "NJDNXYGOVLYJHP-UHFFFAOYSA-L", "inchi": "InChI=1S/C20H12O5.2Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;;/h1-10,21H,(H,23,24);;/q;2*+1/p-2", "smiles": "O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+]"}, {"compound_id": 3238689, "pref_name": "2,8-DIMETHYLNONAN-5-ONE", "inchikey": "JQCWLRHNAHIIGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H22O/c1-9(2)5-7-11(12)8-6-10(3)4/h9-10H,5-8H2,1-4H3", "smiles": "CC(C)CCC(=O)CCC(C)C"}, {"compound_id": 2127244, "pref_name": "LORNOXICAM", "inchikey": "WLHQHAUOOXYABV-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)", "smiles": "CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O"}, {"compound_id": 3437825, "pref_name": "2-[(4'-OXO-3'-CHLORO-2'-{P-NITROPHENYL}-AZETIDIN-1'-YLAMINO)-METHYL]-3-[N-ISONICOTINAMIDE-YL]-QUINAZOLINE-4-ONE", "inchikey": "FTYXSZPYAJJODB-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H18ClN7O5/c25-20-21(14-5-7-16(8-6-14)32(36)37)31(24(20)35)27-13-19-28-18-4-2-1-3-17(18)23(34)30(19)29-22(33)15-9-11-26-12-10-15/h1-12,20-21,27H,13H2,(H,29,33)", "smiles": "[O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5"}, {"compound_id": 3261813, "pref_name": "BENZENE, 2-(1,1-DIMETHYLETHYL)-1-METHOXY-4-METHYL-", "inchikey": "MFUCHEKLRHJSFE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H18O/c1-9-6-7-11(13-5)10(8-9)12(2,3)4/h6-8H,1-5H3", "smiles": "COc1ccc(C)cc1C(C)(C)C"}, {"compound_id": 3198129, "pref_name": "TERT-BUTYL MONOPERPHTHALATE", "inchikey": "UQSXEMVUGMPGLS-UHFFFAOYSA-N", "inchi": "InChI=1/C12H14O5/c1-12(2,3)17-16-11(15)9-7-5-4-6-8(9)10(13)14/h4-7H,1-3H3,(H,13,14)", "smiles": "O=C(O)C=1C=CC=CC1C(=O)OOC(C)(C)C"}, {"compound_id": 3208321, "pref_name": "N-DESMETHYLROSIGLITAZONE ", "inchikey": "ZJQTVMXUIGXRMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H17N3O3S/c21-16-14(24-17(22)20-16)11-12-4-6-13(7-5-12)23-10-9-19-15-3-1-2-8-18-15/h1-8,14H,9-11H2,(H,18,19)(H,20,21,22)", "smiles": "c1ccnc(c1)NCCOc1ccc(cc1)CC1C(=NC(=O)S1)O"}, {"compound_id": 3229447, "pref_name": "(R,S)-N-ACETYL-(3,4-DIMETHOXYPHENYL)-ALANINE, MONOHYDRATE", "inchikey": "CDJLVVKXGZXTPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H17NO5/c1-8(15)14-10(13(16)17)6-9-4-5-11(18-2)12(7-9)19-3/h4-5,7,10H,6H2,1-3H3,(H,14,15)(H,16,17)", "smiles": "COc1ccc(CC(NC(C)=O)C(O)=O)cc1OC"}, {"compound_id": 3446129, "pref_name": "(E)-1-(4-MORPHOLINOPHENYL)-3-P-TOLYL-PROP-2-EN-1-ONE", "inchikey": "IIOIDTSLXWHPSJ-IZZDOVSWSA-N", "inchi": "InChI=1S/C20H21NO2/c1-16-2-4-17(5-3-16)6-11-20(22)18-7-9-19(10-8-18)21-12-14-23-15-13-21/h2-11H,12-15H2,1H3/b11-6+", "smiles": "Cc1ccc(\\C=C\\C(=O)c2ccc(cc2)N3CCOCC3)cc1"}, {"compound_id": 3433592, "pref_name": "ETHYL 2-(6-CHLORO-5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)BENZO[D]THIAZOL-2-YLTHIO)PROPANOATE", "inchikey": "LUOFANMSYIPEQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H19ClN2O4S2/c1-3-27-19(26)10(2)28-20-22-14-9-15(13(21)8-16(14)29-20)23-17(24)11-6-4-5-7-12(11)18(23)25/h8-10H,3-7H2,1-2H3", "smiles": "CCOC(=O)C(C)Sc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2s1"}, {"compound_id": 3251244, "pref_name": "SODIUM HYDROGEN 2-[[4-[(4-AMINO-M-TOLYL)[4-[(SULPHONATO-2-NAPHTHYL)AMINO]PHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]AMINO]NAPHTHALENE-1-SULPHONATE", "inchikey": "PCHTYMJTDHYWBP-HSEIHEFHSA-M", "inchi": "InChI=1/C40H31N3O6S2.Na.H2/c1-25-24-30(14-21-35(25)41)38(28-10-17-31(18-11-28)42-36-22-15-26-6-2-4-8-33(26)39(36)50(44,45)46)29-12-19-32(20-13-29)43-37-23-16-27-7-3-5-9-34(27)40(37)51(47,48)49;;/h2-24,42H,41H2,1H3,(H,44,45,46)(H,47,48,49);;1H/q;2*+1/p-2", "smiles": "[H+].[Na+].O=S(=O)([O-])C1=C(N=C2C=CC(C=C2)=C(C3=CC=C(C=C3)NC=4C=CC=5C=CC=CC5C4S(=O)(=O)[O-])C6=CC=C(N)C(=C6)C)C=CC=7C=CC=CC71"}, {"compound_id": 3446723, "pref_name": "ERYTHRO-GUAIACYLGLYCEROL-BETA-O-4'-DEHYDRODISINAPYL ETHER", "inchikey": "LCXGTSCVCJANHX-BVTOZUDXSA-N", "inchi": "InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+/t21-,27-,28+,29+/m1/s1", "smiles": "COc1cc(ccc1O)[C@H](O)[C@@H](CO)Oc2c(OC)cc(cc2OC)[C@@H]3Oc4c(OC)cc(\\C=C\\CO)cc4[C@H]3CO"}, {"compound_id": 3203324, "pref_name": "BENZENESULFONIC ACID, 4-[[1-[[(2-METHYLPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]-3-NITRO-, CALCIUM SALT (2:1)", "inchikey": "XLTOGBLPHZIBGF-CZIZESTLSA-N", "inchi": "InChI=1S/C17H16N4O7S/c1-11-4-2-3-5-14(11)19-17(23)8-12(22)10-18-20-15-7-6-13(29(26,27)28)9-16(15)21(24)25/h2-7,9H,8,10H2,1H3,(H,19,23)(H,26,27,28)/b20-18+", "smiles": "Cc1ccccc1NC(=O)CC(=O)CN=Nc1ccc(cc1[N+]([O-])=O)S(O)(=O)=O"}, {"compound_id": 3438168, "pref_name": "(S)-3-NITRO-N-(1-PHENYLETHYL)IMIDAZO[1,2-A]PYRIDIN-2-AMINE", "inchikey": "VBPINNMNBNFPMA-NSHDSACASA-N", "inchi": "InChI=1S/C15H14N4O2/c1-11(12-7-3-2-4-8-12)16-14-15(19(20)21)18-10-6-5-9-13(18)17-14/h2-11,16H,1H3/t11-/m0/s1", "smiles": "C[C@H](Nc1nc2ccccn2c1[N+](=O)[O-])c3ccccc3"}, {"compound_id": 3449643, "pref_name": "7-ALPHA-NOMILOL", "inchikey": "JHXDAMNEEJVMEL-KDYMGQJMSA-N", "inchi": "InChI=1S/C28H36O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-19,21-22,30H,7,9,11-12H2,1-6H3/t16-,17+,18-,19+,21-,22-,25+,26-,27+,28-/m1/s1", "smiles": "CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]345)c6cocc6)[C@@]12C"}, {"compound_id": 3439578, "pref_name": "1-(4-FLUOROPHENYL)-4-[3-(4-METHOXYPHENYL)-1-PHENYL-1HPYRAZOL-4-YL]-3,4,7,8-TETRAHYDROQUINOLINE-2,5(1H,6H)-DIONE", "inchikey": "LZGWAHSHLYDGSO-UHFFFAOYSA-N", "inchi": "InChI=1S/C31H26FN3O3/c1-38-24-16-10-20(11-17-24)31-26(19-34(33-31)22-6-3-2-4-7-22)25-18-29(37)35(23-14-12-21(32)13-15-23)27-8-5-9-28(36)30(25)27/h2-4,6-7,10-17,19,25H,5,8-9,18H2,1H3", "smiles": "COc1ccc(cc1)c2nn(cc2C3CC(=O)N(C4=C3C(=O)CCC4)c5ccc(F)cc5)c6ccccc6"}, {"compound_id": 3211428, "pref_name": "OTIMERATE SODIUM", "inchikey": "NHFTYRVYHNSKMY-UHFFFAOYSA-M", "inchi": "InChI=1S/C8H5NO3S.C2H5.Hg/c10-7(11)4-1-2-6-5(3-4)9-8(13)12-6;1-2;/h1-3H,(H,9,13)(H,10,11);1H2,2H3;/q;;+1/p-1", "smiles": "[Na+].CC[Hg]Sc1oc2ccc(cc2n1)C([O-])=O"}, {"compound_id": 3199686, "pref_name": "C13 AMPHOACETATES", "inchikey": "FNXIMNKBSDCLMC-UHFFFAOYSA-O", "inchi": "InChI=1S/C20H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-21-14-15-22(19,16-17-23)18-20(24)25/h23H,2-18H2,1H3/p+1", "smiles": "OCC[N+]1(CC(O)=O)CCN=C1CCCCCCCCCCCCC"}, {"compound_id": 3431646, "pref_name": "YANGONIN", "inchikey": "XLHIYUYCSMZCCC-VMPITWQZSA-N", "inchi": "InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+", "smiles": "COC1=CC(=O)OC(=C1)\\C=C\\c2ccc(OC)cc2"}, {"compound_id": 3204963, "pref_name": "8-(ACETYLOXY)-20-ETHYL-3,13-DIHYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITAN-14-YL 4-METHOXYBENZOATE (YUNACONITINE)", "inchikey": "LLEMSCWAKNQHHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3", "smiles": "CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC"}, {"compound_id": 3233669, "pref_name": "N-(2-ETHOXYPHENYL)-N'-(4-ALKYLPHENYL)OXAMIDE (C=12)", "inchikey": "PIPJHDJQUXGVNR-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H40N2O3/c1-4-33-26-17-13-12-16-25(26)30-28(32)27(31)29-24-20-18-23(19-21-24)15-11-9-7-5-6-8-10-14-22(2)3/h12-13,16-22H,4-11,14-15H2,1-3H3,(H,29,31)(H,30,32)", "smiles": "CCOC1=CC=CC=C1NC(=O)C(=O)NC1=CC=C(CCCCCCCCCC(C)C)C=C1"}, {"compound_id": 3203521, "pref_name": "3,4-BIS(BENZYLOXY)BENZYL ALCOHOL", "inchikey": "LADVXQNFPXBLDY-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H20O3/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-13,22H,14-16H2", "smiles": "OCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1"}, {"compound_id": 3440874, "pref_name": "N-(2-BROMOPHENYL)-5-METHOXY-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "VOCJEZGGPLTGLQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10BrN5O3S/c1-21-10-6-7-18-11(14-10)15-12(16-18)22(19,20)17-9-5-3-2-4-8(9)13/h2-7,17H,1H3", "smiles": "COc1ccn2nc(nc2n1)S(=O)(=O)Nc3ccccc3Br"}, {"compound_id": 3456772, "pref_name": "SODIUM METHYL 1-(2-(2,4-DICHLOROPHENOXY)ACETOXY)ETHYLPHOSPHONATE", "inchikey": "DAFMSBOPZSULGF-UHFFFAOYSA-M", "inchi": "InChI=1S/C11H13Cl2O6P.Na/c1-7(20(15,16)17-2)19-11(14)6-18-10-4-3-8(12)5-9(10)13;/h3-5,7H,6H2,1-2H3,(H,15,16);/q;+1/p-1", "smiles": "[Na+].COP(=O)([O-])C(C)OC(=O)COc1ccc(Cl)cc1Cl"}, {"compound_id": 2123354, "pref_name": "CEFONICID SODIUM", "inchikey": "NAXFZVGOZUWLEP-RFXDPDBWSA-L", "inchi": "InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-2/t11-,13-,16-;;/m1../s1", "smiles": "O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12.[Na+].[Na+]"}, {"compound_id": 3255488, "pref_name": "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-HEXADECAOXANONAPENTACONTAN-1-OL", "inchikey": "WODJIHQXZKIEIC-UHFFFAOYSA-N", "smiles": "CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3235308, "pref_name": "BENZENE, 1,3,5-TRICHLORO-2-METHOXY-", "inchikey": "WCVOGSZTONGSQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3", "smiles": "COc1c(Cl)cc(Cl)cc1Cl"}, {"compound_id": 3204386, "pref_name": "CRYPTOTANSHINONE", "inchikey": "GVKKJJOMQCNPGB-JTQLQIEISA-N", "inchi": "InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1", "smiles": "C[C@H]1COC2=C1C(=O)C(=O)c3c2ccc4c3CCCC4(C)C"}, {"compound_id": 3452920, "pref_name": "5-(4-METHOXYPHENYL)-N-PHENYL2-(4-CHLOROBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)OXAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "FVQNDULLVZPPPE-KQWNVCNZSA-N", "inchi": "InChI=1S/C28H22ClN3O4/c1-17-24(26(33)31-21-6-4-3-5-7-21)25(19-10-14-22(35-2)15-11-19)32-27(34)23(36-28(32)30-17)16-18-8-12-20(29)13-9-18/h3-16,25H,1-2H3,(H,31,33)/b23-16-", "smiles": "COc1ccc(cc1)C2N3C(=NC(=C2C(=O)Nc4ccccc4)C)O\\C(=C/c5ccc(Cl)cc5)\\C3=O"}, {"compound_id": 3229911, "pref_name": "HEXACHLOROMETAXYLOL", "inchikey": "GGZIUXGYCNYNNV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4Cl6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H", "smiles": "ClC(Cl)(Cl)c1cc(ccc1)C(Cl)(Cl)Cl"}, {"compound_id": 3257480, "pref_name": "MONOACETYL HYDRAZINE", "inchikey": "OFLXLNCGODUUOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)", "smiles": "CC(=O)NN"}, {"compound_id": 3239079, "pref_name": "9-DECENOIC ACID", "inchikey": "KHAVLLBUVKBTBG-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)", "smiles": "OC(=O)CCCCCCCC=C"}, {"compound_id": 3221699, "pref_name": "TERT-BUTYL 4-(6-NITROPYRIDIN-3-YL)PIPERAZINE-1-CARBOXYLATE", "inchikey": "SUWKOEMQNOBJEQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21/h4-5,10H,6-9H2,1-3H3", "smiles": "CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(nc1)[N+]([O-])=O"}, {"compound_id": 3236779, "pref_name": "2,10-DIHYDROXY-5-(4-HYDROXY-2-METHOXYPHENYL)-6-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-1,3-DIMETHOXY-9H-BENZO[A]XANTHEN-9-ONE", "inchikey": "LCNSWZDZNPDLFP-UHFFFAOYSA-N", "inchi": "InChI=1/C34H28O10/c1-40-27-13-18(35)6-7-19(27)30-20-14-29(42-3)32(39)34(43-4)31(20)22-11-17-12-24(37)25(38)15-26(17)44-33(22)21(30)9-16-5-8-23(36)28(10-16)41-2/h5-8,10-15,35-37,39H,9H2,1-4H3", "smiles": "O=C1C=C2OC=3C(C=C2C=C1O)=C4C(OC)=C(O)C(OC)=CC4=C(C=5C=CC(O)=CC5OC)C3CC6=CC=C(O)C(OC)=C6"}, {"compound_id": 3212312, "pref_name": "2-[[1-(4-CHLOROPHENYL)CYCLOHEXYL]OXY]ETHYL(DIETHYL)AMMONIUM CHLORIDE", "inchikey": "GHTNEJJXVUMOPX-UHFFFAOYSA-N", "inchi": "InChI=1/C18H28ClNO.ClH/c1-3-20(4-2)14-15-21-18(12-6-5-7-13-18)16-8-10-17(19)11-9-16;/h8-11H,3-7,12-15H2,1-2H3;1H", "smiles": "[Cl-].ClC1=CC=C(C=C1)C2(OCC[NH+](CC)CC)CCCCC2"}, {"compound_id": 3453061, "pref_name": "1-(4-ACETYLPHENYL)-4-(2-CHLOROBENZYLIDENE)-2-METHYL-1H-IMIDAZOL-5(4H)-ONE", "inchikey": "VBVYNZWZALKLSZ-WOJGMQOQSA-N", "inchi": "InChI=1S/C19H15ClN2O2/c1-12(23)14-7-9-16(10-8-14)22-13(2)21-18(19(22)24)11-15-5-3-4-6-17(15)20/h3-11H,1-2H3/b18-11+", "smiles": "CC(=O)c1ccc(cc1)N2C(=N\\C(=C\\c3ccccc3Cl)\\C2=O)C"}, {"compound_id": 3204933, "pref_name": "6,6'-THIOBIS(2,3-DIHYDRO-1,1,3,3-TETRAMETHYL-1H-INDEN-5-OL)", "inchikey": "IQAXMKPWRISDJK-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H34O2S/c1-23(2)13-25(5,6)17-11-21(19(27)9-15(17)23)29-22-12-18-16(10-20(22)28)24(3,4)14-26(18,7)8/h9-12,27-28H,13-14H2,1-8H3", "smiles": "CC1(C)CC(C)(C)c2c1cc(O)c(Sc1cc3c(cc1O)C(C)(C)CC3(C)C)c2"}, {"compound_id": 3246324, "pref_name": "2,16-DIMETHYL-3,6,9,12,15-PENTAOXAHEPTADECANE", "inchikey": "OUNJLSKZDGVRNU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H30O5/c1-13(2)18-11-9-16-7-5-15-6-8-17-10-12-19-14(3)4/h13-14H,5-12H2,1-4H3", "smiles": "CC(C)OCCOCCOCCOCCOC(C)C"}, {"compound_id": 3230341, "pref_name": "BENZENESULFONYL FLUORIDE, 4-METHYL-", "inchikey": "IZZYABADQVQHLC-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7FO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3", "smiles": "Cc1ccc(cc1)S(=O)(=O)F"}, {"compound_id": 3436438, "pref_name": "1,4-BIS[5-(N,N-DIETHYLCARBAMOYL)-THIO-4-PHENYL-1,2,4-TRIAZOL-3-YL]-BUTANE", "inchikey": "SFFUTSSTDRERFG-UHFFFAOYSA-N", "inchi": "InChI=1S/C30H38N8O2S2/c1-5-35(6-2)29(39)41-27-33-31-25(37(27)23-17-11-9-12-18-23)21-15-16-22-26-32-34-28(42-30(40)36(7-3)8-4)38(26)24-19-13-10-14-20-24/h9-14,17-20H,5-8,15-16,21-22H2,1-4H3", "smiles": "CCN(CC)C(=O)Sc1nnc(CCCCc2nnc(SC(=O)N(CC)CC)n2c3ccccc3)n1c4ccccc4"}, {"compound_id": 3431791, "pref_name": "(R)-3-(5-(2-ACETAMIDO-3-(4-(1-CARBOXY-N-(2-CARBOXYPHENYL)FORMAMIDO)NAPHTHALEN-1-YL)PROPANAMIDO)PENTYLOXY)-2-NAPHTHOIC ACID ", "inchikey": "URRKGBLRIVECAH-YTTGMZPUSA-N", "inchi": "InChI=1S/C40H37N3O10/c1-24(44)42-32(36(45)41-19-9-2-10-20-53-35-23-26-12-4-3-11-25(26)21-31(35)39(49)50)22-27-17-18-34(29-14-6-5-13-28(27)29)43(37(46)40(51)52)33-16-8-7-15-30(33)38(47)48/h3-8,11-18,21,23,32H,2,9-10,19-20,22H2,1H3,(H,41,45)(H,42,44)(H,47,48)(H,49,50)(H,51,52)/t32-/m0/s1", "smiles": "CC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c3ccccc13)C(=O)NCCCCCOc4cc5ccccc5cc4C(=O)O"}, {"compound_id": 3236149, "pref_name": "4,4'-[PROPANE-1,3-DIYLDI(PIPERIDINE-1,4-DIYL)]BIS[7-NITROQUINAZOLINE]", "inchikey": "WITXHFAUVIACPR-UHFFFAOYSA-N", "inchi": "InChI=1/C29H32N8O4/c38-36(39)22-2-4-24-26(16-22)30-18-32-28(24)20-6-12-34(13-7-20)10-1-11-35-14-8-21(9-15-35)29-25-5-3-23(37(40)41)17-27(25)31-19-33-29/h2-5,16-21H,1,6-15H2", "smiles": "O=[N+]([O-])C=1C=CC=2C(=NC=NC2C3CCN(CCCN4CCC(C=5N=CN=C6C=C(C=CC65)[N+](=O)[O-])CC4)CC3)C1"}, {"compound_id": 3441958, "pref_name": "ETHYL 2-(3-(4-CHLOROOXAZOL-5-YL)-1H-INDOL-1-YL)-2-OXOACETATE", "inchikey": "SWQPABVNPGSTSL-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11ClN2O4/c1-2-21-15(20)14(19)18-7-10(12-13(16)17-8-22-12)9-5-3-4-6-11(9)18/h3-8H,2H2,1H3", "smiles": "CCOC(=O)C(=O)n1cc(c2ocnc2Cl)c3ccccc13"}, {"compound_id": 3233798, "pref_name": "AETHUSIN", "inchikey": "OUUDSRYJNWAHPD-FIXGFOPZSA-N", "inchi": "InChI=1S/C13H14/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5-6,8,10,12H,4H2,1-2H3/b5-3+,8-6+,12-10+", "smiles": "CCC=CC=CC#CC#CC=CC"}, {"compound_id": 3231727, "pref_name": "4-(ETHYLNITROSOAMINO)-4-METHYLPENTAN-2-ONE", "inchikey": "USFXMVDSQZKGGP-UHFFFAOYSA-N", "inchi": "InChI=1/C8H16N2O2/c1-5-10(9-12)8(3,4)6-7(2)11/h5-6H2,1-4H3", "smiles": "O=NN(CC)C(C)(C)CC(=O)C"}, {"compound_id": 3250776, "pref_name": "P-TOLYLARSONIC ACID", "inchikey": "GODGOGGXLHQPBK-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9AsO3/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,1H3,(H2,9,10,11)", "smiles": "Cc1ccc(cc1)[As](=O)(O)O"}, {"compound_id": 3440873, "pref_name": "N-(2,3-DICHLOROPHENYL)-5-METHOXY-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-SULFONAMIDE", "inchikey": "ALPOTYZYEKCUEM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9Cl2N5O3S/c1-22-9-5-6-19-11(15-9)16-12(17-19)23(20,21)18-8-4-2-3-7(13)10(8)14/h2-6,18H,1H3", "smiles": "COc1ccn2nc(nc2n1)S(=O)(=O)Nc3cccc(Cl)c3Cl"}, {"compound_id": 3441229, "pref_name": "5-BENZYL-6-THIOXO-6,7-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE", "inchikey": "AGXOVDKZBSUHJR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N4OS/c17-11-9-6-13-15-10(9)14-12(18)16(11)7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14,15,18)", "smiles": "O=C1N(Cc2ccccc2)C(=S)Nc3[nH]ncc13"}, {"compound_id": 3456888, "pref_name": "2,6-DIMETHYL-N-(4-(4-(METHYLTHIO)PHENOXY)BENZYL)-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE", "inchikey": "XDVVPVZRIWMDBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N3O2S/c1-15-4-13-20-21(15)25-26(2)22(20)23(27)24-14-16-5-7-17(8-6-16)28-18-9-11-19(29-3)12-10-18/h5-12,15H,4,13-14H2,1-3H3,(H,24,27)", "smiles": "CSc1ccc(Oc2ccc(CNC(=O)c3c4CCC(C)c4nn3C)cc2)cc1"}, {"compound_id": 3246364, "pref_name": "2-[(2-CYANOETHYL)[4-[(2-CYANO-4-NITROPHENYL)AZO]PHENYL]AMINO]ETHYL BUTYLCARBAMATE", "inchikey": "IYJLCWHPPXDSPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H25N7O4/c1-2-3-12-26-23(31)34-15-14-29(13-4-11-24)20-7-5-19(6-8-20)27-28-22-10-9-21(30(32)33)16-18(22)17-25/h5-10,16H,2-4,12-15H2,1H3,(H,26,31)/b28-27+", "smiles": "CCCCNC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N"}, {"compound_id": 3230588, "pref_name": "1,1,2,2-TETRAHYDROPERFLUORODODECANETHIOL", "inchikey": "WUHVTJLYXHSDMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H5F21S/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h34H,1-2H2", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS"}, {"compound_id": 3430113, "pref_name": "N-(3-(4-HEXYL-2-HYDROXYPHENOXY)PHENYL)ACETAMIDE", "inchikey": "DCPQCSKZPKBKGX-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H25NO3/c1-3-4-5-6-8-16-11-12-20(19(23)13-16)24-18-10-7-9-17(14-18)21-15(2)22/h7,9-14,23H,3-6,8H2,1-2H3,(H,21,22)", "smiles": "CCCCCCc1ccc(Oc2cccc(NC(=O)C)c2)c(O)c1"}, {"compound_id": 3228224, "pref_name": "PROPANENITRILE, 3-[(2-HYDROXYETHYL)[4-[(2-HYDROXY-4-NITROPHENYL)AZO]-3-METHYLPHENYL]AMINO]-", "inchikey": "AOMPWZIIJWGZLI-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H19N5O4/c1-13-11-14(22(9-10-24)8-2-7-19)3-5-16(13)20-21-17-6-4-15(23(26)27)12-18(17)25/h3-6,11-12,20,24H,2,8-10H2,1H3/b21-17+", "smiles": "Cc1c(N/N=C/2C=CC(=CC2=O)[N+](=O)[O-])ccc(c1)N(CCO)CCC#N"}, {"compound_id": 3235251, "pref_name": "2,4,6-TRI(PROPAN-2-YL)ANILINE", "inchikey": "FQFPALKHIHTSNY-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25N/c1-9(2)12-7-13(10(3)4)15(16)14(8-12)11(5)6/h7-11H,16H2,1-6H3", "smiles": "CC(C)c1cc(C(C)C)c(N)c(c1)C(C)C"}, {"compound_id": 3259235, "pref_name": "(BENZYLPHENYLAMINO)ACETONITRILE", "inchikey": "GNBSIDZPFKKPIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14N2/c16-11-12-17(15-9-5-2-6-10-15)13-14-7-3-1-4-8-14/h1-10H,12-13H2", "smiles": "N#CCN(Cc1ccccc1)c1ccccc1"}, {"compound_id": 3428830, "pref_name": "2-(4-((3-BENZYL-5-(PROPYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID ", "inchikey": "FKVSAFVBRJTDFF-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H26N4O3S/c1-2-16-35-27-30-29-24(17-19-8-4-3-5-9-19)31(27)18-20-12-14-21(15-13-20)28-25(32)22-10-6-7-11-23(22)26(33)34/h3-15H,2,16-18H2,1H3,(H,28,32)(H,33,34)", "smiles": "CCCSc1nnc(Cc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3"}, {"compound_id": 3241679, "pref_name": "3,4,5-TRIMETHOXY-2-NITROBENZOIC ACID", "inchikey": "VPVAFLFJAAPHKI-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H11NO7/c1-16-6-4-5(10(12)13)7(11(14)15)9(18-3)8(6)17-2/h4H,1-3H3,(H,12,13)", "smiles": "COc1cc(C(=O)O)c(c(OC)c1OC)[N+](=O)[O-]"}, {"compound_id": 3442575, "pref_name": "4-(2-((S)-4-(4-(2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)ETHYL)BENZAMIDO)-5-ETHOXY-5-OXOPENTANOYLOXY)PROPOXY)-3-(PHENYLSULFONYL)-1,2,5-OXADIAZOLE 2-OXIDE", "inchikey": "QFBQZLMEASCWNC-WIIYFNMSSA-N", "inchi": "InChI=1S/C33H35N7O11S/c1-3-48-32(44)24(36-28(42)21-12-9-20(10-13-21)11-14-22-17-35-27-26(22)29(43)38-33(34)37-27)15-16-25(41)50-19(2)18-49-30-31(40(45)51-39-30)52(46,47)23-7-5-4-6-8-23/h4-10,12-13,17,19,24H,3,11,14-16,18H2,1-2H3,(H,36,42)(H4,34,35,37,38,43)/t19?,24-/m0/s1", "smiles": "CCOC(=O)[C@H](CCC(=O)OC(C)COc1no[n+]([O-])c1S(=O)(=O)c2ccccc2)NC(=O)c3ccc(CCc4c[nH]c5NC(=NC(=O)c45)N)cc3"}, {"compound_id": 3430380, "pref_name": "1-(7-CHLOROQUINOLIN-4-YL)-2-[(1H-PYRROL-2-YL)METHYLENE]HYDRAZINE ", "inchikey": "WPQNDVBRVHINRX-GIJQJNRQSA-N", "inchi": "InChI=1S/C14H11ClN4/c15-10-3-4-12-13(5-7-17-14(12)8-10)19-18-9-11-2-1-6-16-11/h1-9,16H,(H,17,19)/b18-9+", "smiles": "Clc1ccc2c(N\\N=C\\c3ccc[nH]3)ccnc2c1"}, {"compound_id": 2128165, "pref_name": "SELTOREXANT", "inchikey": "SQOCEMCKYDVLMM-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3", "smiles": "Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1"}, {"compound_id": 3458598, "pref_name": "2-[2-(4-FLUOROPHENYL)-2-OXOETHYLTHIO]-3-PHENETHYLQUINAZOLIN-4(3H)-ONE", "inchikey": "GLZTZYKQWHRQOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H19FN2O2S/c25-19-12-10-18(11-13-19)22(28)16-30-24-26-21-9-5-4-8-20(21)23(29)27(24)15-14-17-6-2-1-3-7-17/h1-13H,14-16H2", "smiles": "Fc1ccc(cc1)C(=O)CSC2=Nc3ccccc3C(=O)N2CCc4ccccc4"}, {"compound_id": 3199131, "pref_name": "2,3,4,8-TETRACHLORODIBENZOFURAN", "inchikey": "IIKXRERKNIJJQY-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H4Cl4O/c13-5-1-2-9-6(3-5)7-4-8(14)10(15)11(16)12(7)17-9/h1-4H", "smiles": "ClC1=CC=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=C1;Clc1ccc2oc3c(Cl)c(Cl)c(Cl)cc3c2c1"}, {"compound_id": 3249631, "pref_name": "2-(DIMETHYLAMINO)-6-METHYL-3H-PYRIMIDIN-4-ONE", "inchikey": "KREIGOYUONNOJE-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11N3O/c1-5-4-6(11)9-7(8-5)10(2)3/h4H,1-3H3,(H,8,9,11)", "smiles": "CN(C)c1nc(=O)cc(C)[nH]1"}, {"compound_id": 3228623, "pref_name": "14,15-LEUKOTRIENE B4", "inchikey": "RFCYXKNVYQOCTM-CDZWCFJOSA-N", "inchi": "InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-10,13,16,18-19,21-22H,2-3,5,11-12,14-15,17H2,1H3,(H,23,24)/b6-4+,9-7+,10-8+,16-13+", "smiles": "CCCCCC(O)C(O)C=CC=CC=CCC=CCCCC(O)=O"}, {"compound_id": 3435594, "pref_name": "(E)-2-(2-((3-(2,4-DIMETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE", "inchikey": "ZCQLPVIWGIWMMS-HPNDGRJYSA-N", "inchi": "InChI=1S/C24H28N4O3/c1-15-11-12-19(16(2)13-15)21-17(3)24(28(5)26-21)31-14-18-9-7-8-10-20(18)22(27-30-6)23(29)25-4/h7-13H,14H2,1-6H3,(H,25,29)/b27-22+", "smiles": "CNC(=O)\\C(=N\\OC)\\c1ccccc1COc2c(C)c(nn2C)c3ccc(C)cc3C"}, {"compound_id": 3241896, "pref_name": "DIHYDROGEN 3-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHONATOPHENYL]AMINO]-7-[ETHYL[(3-SULPHONATOPHENYL)METHYL]AMINO]-5-(4-METHOXY-3-SULPHONATOPHENYL)PHENAZINIUM", "inchikey": "ALKRMTFICZQUIM-UHFFFAOYSA-L", "inchi": "InChI=1/C37H30Cl2N8O10S3/c1-3-46(20-21-5-4-6-26(15-21)58(48,49)50)24-9-13-28-31(18-24)47(25-10-14-32(57-2)34(19-25)60(54,55)56)30-16-22(7-11-27(30)42-28)40-29-12-8-23(17-33(29)59(51,52)53)41-37-44-35(38)43-36(39)45-37/h4-19H,3,20H2,1-2H3,(H4,41,42,43,44,45,48,49,50,51,52,53,54,55,56)/p-2", "smiles": "O=S(=O)([O-])C=1C=CC=C(C1)CN(C=2C=CC3=NC=4C=CC(=CC4[N+](C=5C=CC(OC)=C(C5)S(=O)(=O)[O-])=C3C2)NC6=CC=C(C=C6S(=O)(=O)[O-])NC=7N=C(Cl)N=C(Cl)N7)CC"}, {"compound_id": 3437199, "pref_name": "N'-(4-CHLOROPHENYLSULFONYL)-2-{4-[2-(1H-INDOL-3-YL)ETHYL]-3-(4-METHYLBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}ACETOHYDRAZIDE", "inchikey": "ZGZXHBUOTXDLRI-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27ClN6O4S/c1-19-6-8-20(9-7-19)16-26-32-35(18-27(36)31-33-40(38,39)23-12-10-22(29)11-13-23)28(37)34(26)15-14-21-17-30-25-5-3-2-4-24(21)25/h2-13,17,30,33H,14-16,18H2,1H3,(H,31,36)", "smiles": "Cc1ccc(CC2=NN(CC(=O)NNS(=O)(=O)c3ccc(Cl)cc3)C(=O)N2CCc4c[nH]c5ccccc45)cc1"}, {"compound_id": 3449560, "pref_name": "1-(4-CHLOROPHENYL)-3-(5-CHLOROBENZIMIDAZOL-2-YL)ACYLUREA", "inchikey": "SHJGJMSURCVSQW-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10Cl2N4O2/c16-8-1-4-10(5-2-8)18-15(23)21-14(22)13-19-11-6-3-9(17)7-12(11)20-13/h1-7H,(H,19,20)(H2,18,21,22,23)", "smiles": "Clc1ccc(NC(=O)NC(=O)c2nc3cc(Cl)ccc3[nH]2)cc1"}, {"compound_id": 3211382, "pref_name": "3-[(PERFLUOROOCTANE-1-SULFONYL)AMINO]-N,N-DIMETHYLPROPAN-1-AMINE N-OXIDE POTASSIUM", "inchikey": "NPRHMPPFGZNNJX-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12F17N2O3S.K/c1-32(2,33)5-3-4-31-36(34,35)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28;/h3-5H2,1-2H3;/q-1;+1", "smiles": "[K+].C[N+](C)([O-])CCC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3449358, "pref_name": "1-TERT-BUTYL-3-METHYL-6-(TRIFLUOROMETHYL)PYRAZOLO[3,4-D][1,3]THIAZINE-4(1H)-THIONE", "inchikey": "RAHHGNFCPGZNKL-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12F3N3S2/c1-5-6-7(17(16-5)10(2,3)4)15-9(11(12,13)14)19-8(6)18/h1-4H3", "smiles": "Cc1nn(c2N=C(SC(=S)c12)C(F)(F)F)C(C)(C)C"}, {"compound_id": 3211438, "pref_name": "2H-PYRAN-2-METHANOL, TETRAHYDRO-2,5-DIMETHYL-, ACETATE", "inchikey": "WUJUWGCPLYEOOS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H18O3/c1-8-4-5-10(3,13-6-8)7-12-9(2)11/h8H,4-7H2,1-3H3", "smiles": "O=C(OCC1(OCC(C)CC1)C)C"}, {"compound_id": 3239792, "pref_name": "2-CHLOROBENZOHYDRAZIDE", "inchikey": "KPPNLSKVTKSSTG-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7ClN2O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,9H2,(H,10,11)", "smiles": "C1=CC=C(C(=C1)C(=O)NN)Cl"}, {"compound_id": 3208358, "pref_name": "16-A,17-DIHYDROXY-A-METHYLBENZYLIDENEDIOXYPROGESTERONE", "inchikey": "RNUFNIIVBDIJQB-UHFFFAOYSA-N", "inchi": "InChI=1/C29H36O4/c1-18(30)29-25(32-26(33-29)15-19-7-5-4-6-8-19)17-24-22-10-9-20-16-21(31)11-13-27(20,2)23(22)12-14-28(24,29)3/h4-8,16,22-26H,9-15,17H2,1-3H3", "smiles": "O=C1C=C2CCC3C(CCC4(C)C3CC5OC(OC54C(=O)C)CC=6C=CC=CC6)C2(C)CC1"}, {"compound_id": 3203612, "pref_name": "2-METHOXYETHYL CYANOACETATE", "inchikey": "SGLKIEOMYXTGBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NO3/c1-9-4-5-10-6(8)2-3-7/h2,4-5H2,1H3", "smiles": "COCCOC(=O)CC#N"}, {"compound_id": 3204510, "pref_name": "PENICILLIN K", "inchikey": "XVASOOUVMJAZNJ-MBNYWOFBSA-N", "inchi": "InChI=1S/C16H26N2O4S/c1-4-5-6-7-8-9-10(19)17-11-13(20)18-12(15(21)22)16(2,3)23-14(11)18/h11-12,14H,4-9H2,1-3H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1", "smiles": "CCCCCCCC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O"}, {"compound_id": 3193938, "pref_name": "HOMARYLAMINE", "inchikey": "OPJOMVMFYOUDPK-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO2/c1-11-5-4-8-2-3-9-10(6-8)13-7-12-9/h2-3,6,11H,4-5,7H2,1H3", "smiles": "CNCCC1=CC2=C(OCO2)C=C1"}, {"compound_id": 3427768, "pref_name": "(S)-3-{4-[3,3-BIS-(4-METHOXY-PHENYL)-ALLYLOXY]-PHENYL}-2-ETHOXY-PROPIONIC ACID ", "inchikey": "QAXXXYINXOAMIX-MHZLTWQESA-N", "inchi": "InChI=1S/C28H30O6/c1-4-33-27(28(29)30)19-20-5-11-25(12-6-20)34-18-17-26(21-7-13-23(31-2)14-8-21)22-9-15-24(32-3)16-10-22/h5-17,27H,4,18-19H2,1-3H3,(H,29,30)/t27-/m0/s1", "smiles": "CCO[C@@H](Cc1ccc(OCC=C(c2ccc(OC)cc2)c3ccc(OC)cc3)cc1)C(=O)O"}, {"compound_id": 3447447, "pref_name": "(+/-)-1-ACETYL-3-METHOXYCARBONYL-1-METHYL-2-NITRO-3-(TETRAHYDRO-3-FURYLMETHYL)GUANIDINE", "inchikey": "QDANKUOWPIPFAT-ZRDIBKRKSA-N", "inchi": "InChI=1S/C11H18N4O6/c1-8(16)13(2)10(12-15(18)19)14(11(17)20-3)6-9-4-5-21-7-9/h9H,4-7H2,1-3H3/b12-10+", "smiles": "COC(=O)N(CC1CCOC1)\\C(=N\\[N+](=O)[O-])\\N(C)C(=O)C"}, {"compound_id": 3207890, "pref_name": "DICYCLOPENTADIENE DIOXIDE", "inchikey": "BQQUFAMSJAKLNB-UHFFFAOYNA-N", "inchi": "InChI=1S/C10H12O2/c1-4-3-2-6-10(11-6)7(3)5(1)9-8(4)12-9/h3-10H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10+/m0/s1", "smiles": "C1C2OC2C2C3CC(C4OC34)C12"}, {"compound_id": 3238878, "pref_name": "(+)-L-ARGININE HYDROCHLORIDE", "inchikey": "KWTQSFXGGICVPE-UHFFFAOYSA-N", "smiles": "Cl.NC(CCCNC(N)=N)C(O)=O"}, {"compound_id": 3243809, "pref_name": "MELILOTOSIDE", "inchikey": "GVRIYIMNJGULCZ-ZMKUSUEASA-N", "inchi": "InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1", "smiles": "C1=CC=C(C(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O"}, {"compound_id": 3258409, "pref_name": "(2-HYDROXYETHYL)METHYLBIS[2-[(1-OXOOCTADECYL)OXY]ETHYL]AMMONIUM HYDROGEN SULPHATE", "inchikey": "YIFPHAOKONIWAE-UHFFFAOYSA-L", "inchi": "InChI=1/C43H86NO5.H2O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5(2,3)4/h45H,4-41H2,1-3H3;(H2,1,2,3,4)/q+1;/p-2", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC.[O-]S(=O)(=O)[O-]"}, {"compound_id": 3254610, "pref_name": "QUAZINONE", "inchikey": "BHZFZYLBVSWUMT-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H10ClN3O/c1-6-10(16)14-11-13-9-4-2-3-8(12)7(9)5-15(6)11/h2-4,6H,5H2,1H3,(H,13,14,16)", "smiles": "CC1N2Cc3c(Cl)cccc3NC2=NC1=O"}, {"compound_id": 3215471, "pref_name": "GAMMA-OXOPYRENE-1-BUTYRIC ACID", "inchikey": "AAJQTWWVKREOQP-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23)", "smiles": "OC(=O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34"}, {"compound_id": 3261537, "pref_name": "TETRAHYDROFURFURYL-N,N-DIMETHYLAMINE", "inchikey": "JKAJLDZOBJSTEW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H15NO/c1-8(2)6-7-4-3-5-9-7/h7H,3-6H2,1-2H3", "smiles": "O1CCCC1CN(C)C"}, {"compound_id": 3258417, "pref_name": "CANNABIELSOIN", "inchikey": "RBEAVAMWZAJWOI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3", "smiles": "CCCCCC1=CC2=C(C3C(O2)C(C)(O)CCC3C(C)=C)C(O)=C1"}, {"compound_id": 3232788, "pref_name": "2-METHYLHEX-2-ENYL BUTYRATE", "inchikey": "SJKVXBSVDPKUFG-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O2/c1-4-6-8-10(3)9-13-11(12)7-5-2/h8H,4-7,9H2,1-3H3", "smiles": "O=C(OCC(=CCCC)C)CCC"}, {"compound_id": 2319328, "pref_name": "FUTIBATINIB", "inchikey": "KEIPNCCJPRMIAX-HNNXBMFYSA-N", "inchi": "InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1", "smiles": "C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1"}, {"compound_id": 3255353, "pref_name": "1,3,2-DIOXAPHOSPHORINANE, 2-CHLORO-5,5-DIMETHYL-, 2-OXIDE", "inchikey": "VZMUCIBBVMLEKC-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10ClO3P/c1-5(2)3-8-10(6,7)9-4-5/h3-4H2,1-2H3", "smiles": "CC1(C)COP(=O)(Cl)OC1"}, {"compound_id": 3253722, "pref_name": "CANNABICHROMENE", "inchikey": "UVOLYTDXHDXWJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3", "smiles": "CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O"}, {"compound_id": 3249483, "pref_name": "TRIDECAFLUORO-N-(2-HYDROXYETHYL)-N-PROPYLHEXANESULPHONAMIDE", "inchikey": "LTDRWTUOFBENPA-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H12F13NO3S/c1-2-3-25(4-5-26)29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h26H,2-5H2,1H3", "smiles": "C(O)CN([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC"}, {"compound_id": 3254491, "pref_name": "TETRAPHENYLPHTHALIC ANHYDRIDE", "inchikey": "RSKXGCFFFZIWNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C32H20O3/c33-31-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(30(29)32(34)35-31)24-19-11-4-12-20-24/h1-20H", "smiles": "O=C1OC(=O)c2c1c(c1ccccc1)c(c1ccccc1)c(c1ccccc1)c2c1ccccc1"}, {"compound_id": 3193881, "pref_name": "1,8-DICHLORO-4,-DINITROANTHRAQUINONE", "inchikey": "YTTLIFSUZNRABS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H4Cl2N2O6/c15-6-3-1-2-5-9(6)14(20)11-10(13(5)19)7(17(21)22)4-8(12(11)16)18(23)24/h1-4H", "smiles": "[O-][N+](=O)c1cc(c(Cl)c2c1C(=O)c1c(c(Cl)ccc1)C2=O)[N+](=O)[O-]"}, {"compound_id": 3208466, "pref_name": "ETHYL (1)-ALPHA-AMINOBENZENEBUTYRATE", "inchikey": "ICGMXHIYPMKNNP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H17NO2/c1-2-10-6-3-4-7-11(10)8-5-9-12(14)15-13/h3-4,6-7H,2,5,8-9,13H2,1H3", "smiles": "CCc1ccccc1CCCC(=O)ON"}, {"compound_id": 3430401, "pref_name": "THIOPHANATE METHYL", "inchikey": "QGHREAKMXXNCOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)", "smiles": "COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC"}, {"compound_id": 3242111, "pref_name": "3,3'-OXYBISBUTAN-1-OL", "inchikey": "ZIYSJVFROIOYRQ-UHFFFAOYSA-N", "inchi": "InChI=1/C8H18O3/c1-7(3-5-9)11-8(2)4-6-10/h7-10H,3-6H2,1-2H3", "smiles": "CC(CCO)OC(C)CCO"}, {"compound_id": 3450364, "pref_name": "N-(4-NITROPHENYL)BENZENESULFONAMIDE", "inchikey": "SWSJPCDGJYPPCS-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H10N2O4S/c15-14(16)11-8-6-10(7-9-11)13-19(17,18)12-4-2-1-3-5-12/h1-9,13H", "smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1"}, {"compound_id": 3247237, "pref_name": "BUTANOIC ACID, 2-METHYL-5-(2-METHYL-3-METHYLENEBICYCLO[2.2.1]HEPT-2-YL)-2-PENTEN-1-YL ESTER", "inchikey": "JBONJDLTGVVYHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H30O2/c1-5-7-18(20)21-13-14(2)8-6-11-19(4)15(3)16-9-10-17(19)12-16/h8,16-17H,3,5-7,9-13H2,1-2,4H3", "smiles": "CCCC(=O)OC/C(C)=C/CCC1(C)C2CCC(C2)C1=C"}, {"compound_id": 3206458, "pref_name": "CHLORO(METHYL)SILANE", "inchikey": "YGZSVWMBUCGDCV-UHFFFAOYSA-N", "inchi": "InChI=1S/CH5ClSi/c1-3-2/h3H2,1H3", "smiles": "C[SiH2]Cl"}, {"compound_id": 3455599, "pref_name": "5-(2-BENZYLOXYPHENYL)-1-ISOPROPYLIMIDAZOLE", "inchikey": "VBHQWCQEWWWCOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H20N2O/c1-15(2)21-14-20-12-18(21)17-10-6-7-11-19(17)22-13-16-8-4-3-5-9-16/h3-12,14-15H,13H2,1-2H3", "smiles": "CC(C)n1cncc1c2ccccc2OCc3ccccc3"}, {"compound_id": 3453937, "pref_name": "(4-CHLOROPHENYL)(6-FLUORO-4-(4-FLUOROPHENYLAMINO)-2-METHYL-3,4-DIHYDROQUINOLIN-1(2H)-YL)METHANONE", "inchikey": "WTBVRUDVERRJSI-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19ClF2N2O/c1-14-12-21(27-19-9-6-17(25)7-10-19)20-13-18(26)8-11-22(20)28(14)23(29)15-2-4-16(24)5-3-15/h2-11,13-14,21,27H,12H2,1H3", "smiles": "CC1CC(Nc2ccc(F)cc2)c3cc(F)ccc3N1C(=O)c4ccc(Cl)cc4"}, {"compound_id": 3217218, "pref_name": "PLANTARENALOSIDE (YUHEINOSIDE)", "inchikey": "QCCRICPXIMDIGF-FHZCTKOVSA-N", "inchi": "InChI=1S/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1", "smiles": "C[C@@H]1CC[C@]2([C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O"}, {"compound_id": 3195274, "pref_name": "1-(2-HYDROXYETHYL)-1H-PYRAZOL-4,5-DIYLDIAMMONIUMSULFATE", "inchikey": "IBCDZZHMNXXYAP-UHFFFAOYSA-N", "smiles": "[NH3+]C1=C([NH3+])N(CCO)N=C1.O=S([O-])([O-])=O"}, {"compound_id": 3245721, "pref_name": "ETHYL 2,4-DIMETHYL-5-(ETHOXYCARBONYL)-3-PYRROLEPROPIONATE", "inchikey": "ZYNJVGCLOFPWFZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO4/c1-5-18-12(16)8-7-11-9(3)13(15-10(11)4)14(17)19-6-2/h15H,5-8H2,1-4H3", "smiles": "CCOC(=O)CCc1c(C)[nH]c(c1C)C(=O)OCC"}, {"compound_id": 3214590, "pref_name": "HEXASODIUM 2,2'-[VINYLENEBIS[(3-SULPHONATO-4,1-PHENYLENE)IMINO[6-[[3-(ACETYLAMINO)PROPYL]AMINO]-1,3,5-TRIAZINE-4,2-DIYL]IMINO]]BIS(BENZENE-1,4-DISULPHONATE)", "inchikey": "DONRROBZKDLYEZ-AATRIKPKSA-N", "inchi": "InChI=1S/C42H46N14O20S6/c1-23(57)43-15-3-17-45-37-51-39(55-41(53-37)49-31-21-29(77(59,60)61)11-13-33(31)79(65,66)67)47-27-9-7-25(35(19-27)81(71,72)73)5-6-26-8-10-28(20-36(26)82(74,75)76)48-40-52-38(46-18-4-16-44-24(2)58)54-42(56-40)50-32-22-30(78(62,63)64)12-14-34(32)80(68,69)70/h5-14,19-22H,3-4,15-18H2,1-2H3,(H,43,57)(H,44,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H3,45,47,49,51,53,55)(H3,46,48,50,52,54,56)/b6-5+", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC(=O)NCCCNc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCCNC(C)=O)nc(Nc5cc(ccc5[S]([O-])(=O)=O)[S]([O-])(=O)=O)n4)cc3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O)nc(Nc6cc(ccc6[S]([O-])(=O)=O)[S]([O-])(=O)=O)n1"}, {"compound_id": 3207199, "pref_name": "DOCOSANOIC ACID", "inchikey": "UKMSUNONTOPOIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(O)=O"}, {"compound_id": 3258500, "pref_name": "PYRIDINE-2-CARBOXYLIC ANHYDRIDE", "inchikey": "QAZOKVGARKDTKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8N2O3/c15-11(9-5-1-3-7-13-9)17-12(16)10-6-2-4-8-14-10/h1-8H", "smiles": "O=C(OC(=O)c1ncccc1)c1ncccc1"}, {"compound_id": 2127801, "pref_name": "PF-06821497", "inchikey": "RXCVUHMIWHRLDF-HXUWFJFHSA-N", "inchi": "InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1", "smiles": "COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@H](OC)C3COC3)c(Cl)c2C1=O"}, {"compound_id": 3431121, "pref_name": "ETHYL 2-(5-((6-METHYL-4-OXO-4H-CHROMEN-3-YL)METHYLENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE ", "inchikey": "WAODYJAKENTXDC-VGOFMYFVSA-N", "inchi": "InChI=1S/C18H15NO6S/c1-3-24-15(20)8-19-17(22)14(26-18(19)23)7-11-9-25-13-5-4-10(2)6-12(13)16(11)21/h4-7,9H,3,8H2,1-2H3/b14-7+", "smiles": "CCOC(=O)CN1C(=O)S\\C(=C\\C2=COc3ccc(C)cc3C2=O)\\C1=O"}, {"compound_id": 3446194, "pref_name": "5-(4-CHLOROPHENYL)-N'-[5-(4-FLUOROBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE]-ISOXAZOLE-3-CARBOHYDRAZIDE", "inchikey": "DZADOCHVWSDXIZ-QRBRLQOQSA-N", "inchi": "InChI=1S/C26H16ClFN4O3S/c27-18-10-8-17(9-11-18)22-15-21(31-35-22)24(33)29-30-26-32(20-4-2-1-3-5-20)25(34)23(36-26)14-16-6-12-19(28)13-7-16/h1-15H,(H,29,33)/b23-14-,30-26+", "smiles": "Fc1ccc(\\C=C\\2/S\\C(=N\\NC(=O)c3cc(on3)c4ccc(Cl)cc4)\\N(C2=O)c5ccccc5)cc1"}, {"compound_id": 3240526, "pref_name": "INOSITOL 1,3,4,6-TETRAKISPHOSPHATE", "inchikey": "ZAWIXNGTTZTBKV-JMVOWJSSSA-N", "inchi": "InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+", "smiles": "O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O"}, {"compound_id": 3247377, "pref_name": "SODIUM 2-BIPHENYLATE", "inchikey": "KSQXVLVXUFHGJQ-UHFFFAOYSA-M", "inchi": "InChI=1/C12H10O.Na/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13H;/q;+1/p-1", "smiles": "[Na+].[O-]c1ccccc1c2ccccc2"}, {"compound_id": 3235656, "pref_name": "METHYL 2-CYANO-3-ETHOXYACRYLATE", "inchikey": "FYXVHJJZGRTONS-WAYWQWQTSA-N", "inchi": "InChI=1/C7H9NO3/c1-3-11-5-6(4-8)7(9)10-2/h5H,3H2,1-2H3", "smiles": "N#CC(=COCC)C(=O)OC"}, {"compound_id": 3427933, "pref_name": "3-(4-(2,4-DICHLOROPHENYLSULFONAMIDO)PHENYL)-N-HYDROXYACRYLAMIDE ", "inchikey": "VKEBHJZREIEUDJ-FPYGCLRLSA-N", "inchi": "InChI=1S/C15H12Cl2N2O4S/c16-11-4-7-14(13(17)9-11)24(22,23)19-12-5-1-10(2-6-12)3-8-15(20)18-21/h1-9,19,21H,(H,18,20)/b8-3+", "smiles": "ONC(=O)\\C=C\\c1ccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc1"}, {"compound_id": 3201746, "pref_name": "2-PROPIONYL-2-THIAZOLINE", "inchikey": "MFQABLFJUQNPAC-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H9NOS/c1-2-5(8)6-7-3-4-9-6/h2-4H2,1H3", "smiles": "CCC(=O)C1=NCCS1"}, {"compound_id": 3193533, "pref_name": "AZAMULIN", "inchikey": "FMHQJXGMLMSMLC-GUNZQCIYSA-N", "inchi": "InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)/t13?,14-,16+,18-,19-,22+,23-,24-/m0/s1", "smiles": "CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]3(C)C(C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O"}, {"compound_id": 3443718, "pref_name": "5-CHLORO-N'-(4-CHLOROPHENYL)BENZO[D]OXAZOLE-2-CARBOHYDRAZONOYL CYANIDE", "inchikey": "SZAFSEQGGKLTPD-FYJGNVAPSA-N", "inchi": "InChI=1S/C15H8Cl2N4O/c16-9-1-4-11(5-2-9)20-21-13(8-18)15-19-12-7-10(17)3-6-14(12)22-15/h1-7,20H/b21-13+", "smiles": "Clc1ccc(N\\N=C(/C#N)\\c2oc3ccc(Cl)cc3n2)cc1"}, {"compound_id": 3455810, "pref_name": "(S)-2-(2-ISOPROPYL-5-METHYL-PHENOXY)-4-METHYL-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "XEYCEZKUWYEKAI-PIJUOJQZSA-N", "inchi": "InChI=1S/C13H20NO2PS/c1-9(2)12-6-5-10(3)7-13(12)16-17(18)14-11(4)8-15-17/h5-7,9,11H,8H2,1-4H3,(H,14,18)/t11-,17?/m0/s1", "smiles": "CC(C)c1ccc(C)cc1OP2(=S)N[C@@H](C)CO2"}, {"compound_id": 3431337, "pref_name": "(S)-3-AMINO-1-(3-AMINO-4-BROMOPHENYL)-4-(1H-IMIDAZOL-4-YL)BUTAN-2-ONE DIHYDROCHLORIDE", "inchikey": "OIQNXXCNBWFEDU-LTCKWSDVSA-N", "inchi": "InChI=1S/C13H15BrN4O.2ClH/c14-10-2-1-8(3-11(10)15)4-13(19)12(16)5-9-6-17-7-18-9;;/h1-3,6-7,12H,4-5,15-16H2,(H,17,18);2*1H/t12-;;/m0../s1", "smiles": "Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc2ccc(Br)c(N)c2"}, {"compound_id": 3202205, "pref_name": "3,4-DIMETHYLANILINE", "inchikey": "DOLQYFPDPKPQSS-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3", "smiles": "Cc1ccc(N)cc1C"}, {"compound_id": 3434946, "pref_name": "1-(3-CHLOROPYRIDIN-2-YL)-N-((2-(CYCLOPROPYLCARBAMOYL)-6-METHYLPHENYL)CARBAMOYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "WQCHZLXOWSQDIO-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H18ClF3N6O3/c1-11-4-2-5-13(19(33)28-12-7-8-12)17(11)29-21(35)30-20(34)15-10-16(22(24,25)26)31-32(15)18-14(23)6-3-9-27-18/h2-6,9-10,12H,7-8H2,1H3,(H,28,33)(H2,29,30,34,35)", "smiles": "Cc1cccc(C(=O)NC2CC2)c1NC(=O)NC(=O)c3cc(nn3c4ncccc4Cl)C(F)(F)F"}, {"compound_id": 3201323, "pref_name": "ETHYL(2-HYDROXYETHYL)DIMETHYLAMMONIUM CHLORIDE", "inchikey": "SUMAUGSVBCBNBS-UHFFFAOYSA-M", "inchi": "InChI=1/C6H16NO.ClH/c1-4-7(2,3)5-6-8;/h8H,4-6H2,1-3H3;1H/q+1;/p-1", "smiles": "[Cl-].OCC[N+](C)(C)CC"}, {"compound_id": 2319221, "pref_name": "CYCLIZINE", "inchikey": "UVKZSORBKUEBAZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3", "smiles": "CN1CCN(C(c2ccccc2)c2ccccc2)CC1"}, {"compound_id": 3430646, "pref_name": "(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-(2-ETHOXY-2-OXOACETOXY)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID", "inchikey": "BJJOUDNPUBXALM-VGBCDPHKSA-N", "inchi": "InChI=1S/C34H52O6/c1-9-39-26(35)27(36)40-25-13-14-31(6)23(30(25,4)5)12-15-33(8)24(31)11-10-21-22-20-29(2,3)16-18-34(22,28(37)38)19-17-32(21,33)7/h10,22-25H,9,11-20H2,1-8H3,(H,37,38)/t22-,23-,24+,25-,31-,32+,33+,34-/m0/s1", "smiles": "CCOC(=O)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]34C)C(=O)O)C1(C)C"}, {"compound_id": 3229594, "pref_name": "2-((2-(ETHYLTHIO)ETHYL)THIO)-1H-BENZIMIDAZOLE-5-SULPHONIC ACID", "inchikey": "UJPJKGTWFDTGSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H14N2O3S3/c1-2-17-5-6-18-11-12-9-4-3-8(19(14,15)16)7-10(9)13-11/h3-4,7H,2,5-6H2,1H3,(H,12,13)(H,14,15,16)", "smiles": "CCSCCSc1nc2c([nH]1)cc(cc2)S(=O)(=O)O"}, {"compound_id": 3443016, "pref_name": "METHYL 4'-((4-METHYL-1H-BENZO[D]IMIDAZOL-1-YL)METHYL)BIPHENYL-2-CARBOXYLATE", "inchikey": "YHFWQYWPYOWACR-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O2/c1-16-6-5-9-21-22(16)24-15-25(21)14-17-10-12-18(13-11-17)19-7-3-4-8-20(19)23(26)27-2/h3-13,15H,14H2,1-2H3", "smiles": "COC(=O)c1ccccc1c2ccc(Cn3cnc4c(C)cccc34)cc2"}, {"compound_id": 3460421, "pref_name": "(S,E)-N-(4-CHLOROPHENYL)-7-METHOXYTETRADEC-4-ENAMIDE", "inchikey": "KCTCLEFAHBPTBB-JCOOBLOPSA-N", "inchi": "InChI=1S/C21H32ClNO2/c1-3-4-5-6-8-11-20(25-2)12-9-7-10-13-21(24)23-19-16-14-18(22)15-17-19/h7,9,14-17,20H,3-6,8,10-13H2,1-2H3,(H,23,24)/b9-7+/t20-/m0/s1", "smiles": "CCCCCCC[C@@H](C\\C=C\\CCC(=O)Nc1ccc(Cl)cc1)OC"}, {"compound_id": 3225856, "pref_name": "TETRADECAN-2-ONE", "inchikey": "POQLVOYRGNFGRM-UHFFFAOYSA-N", "inchi": "InChI=1/C14H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h3-13H2,1-2H3", "smiles": "O=C(C)CCCCCCCCCCCC"}, {"compound_id": 3217515, "pref_name": "GLUCOTROPAEOLIN", "inchikey": "QQGLQYQXUKHWPX-BXLHIMNRSA-N", "inchi": "InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1", "smiles": "C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O"}, {"compound_id": 3445307, "pref_name": "4-[5-(3-NITRO PHENYL)-1-PHENYL-4,5-DIHYDRO-1H-3-PYRAZOLYL]-2-METHYLPHENOL", "inchikey": "BDPSDLDCBLWPFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H19N3O3/c1-15-12-16(10-11-22(15)26)20-14-21(17-6-5-9-19(13-17)25(27)28)24(23-20)18-7-3-2-4-8-18/h2-13,21,26H,14H2,1H3", "smiles": "Cc1cc(ccc1O)C2=NN(C(C2)c3cccc(c3)[N+](=O)[O-])c4ccccc4"}, {"compound_id": 3249277, "pref_name": "ACTINONIN", "inchikey": "XJLATMLVMSFZBN-VYDXJSESSA-N", "inchi": "InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1", "smiles": "CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO"}, {"compound_id": 3257192, "pref_name": "1-(3-AMINOPHENYL)-5-MERCAPTOTETRAZOLE", "inchikey": "RGALEZGQSYLWSN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H7N5S/c8-5-2-1-3-6(4-5)12-7(13)9-10-11-12/h1-4H,8H2,(H,9,11,13)", "smiles": "NC1=CC(=CC=C1)N1NN=NC1=S;Nc1cccc(c1)-n1nnnc1[S-]"}, {"compound_id": 3236424, "pref_name": "IN-M7222 (N,N-BIS-DESMETHYL TRIAZINE AMINE)", "inchikey": "HJZAYYJWOHOQSM-UHFFFAOYSA-N", "smiles": "C(C(F)(F)F)OC1=NC(=NC(=N1)N)N"}, {"compound_id": 3233695, "pref_name": "3,4-DIMETHYLHEPTAN-1-OL", "inchikey": "TZWSLANDWSEXRD-UHFFFAOYSA-N", "inchi": "InChI=1/C9H20O/c1-4-5-8(2)9(3)6-7-10/h8-10H,4-7H2,1-3H3", "smiles": "OCCC(C)C(C)CCC"}, {"compound_id": 3245722, "pref_name": "METRASIL", "inchikey": "CDUAVAXMQCAYTC-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H12N2O5S/c14-8-1-4-10(5-2-8)21(19,20)15-9-3-6-11(13(17)18)12(16)7-9/h1-7,15-16H,14H2,(H,17,18)", "smiles": "c1cc(ccc1N)S(=O)(=O)Nc2ccc(c(c2)O)C(=O)O"}, {"compound_id": 3448213, "pref_name": "2,2-DICHLORO-N-(1-CYCLOPENTYLETHYL)-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE ", "inchikey": "JKRTUBSEMHZXOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H23Cl2NO/c1-4-13(10(3)14(13,15)16)12(18)17-9(2)11-7-5-6-8-11/h9-11H,4-8H2,1-3H3,(H,17,18)", "smiles": "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)C2CCCC2"}, {"compound_id": 3196555, "pref_name": "BIS(4-HYDROXYPHENYL) PYRIDINE-2,6-DICARBOXYLATE", "inchikey": "QHPPTJOBIHERDA-UHFFFAOYSA-N", "inchi": "InChI=1/C19H13NO6/c21-12-4-8-14(9-5-12)25-18(23)16-2-1-3-17(20-16)19(24)26-15-10-6-13(22)7-11-15/h1-11,21-22H", "smiles": "O=C(OC1=CC=C(O)C=C1)C=2N=C(C=CC2)C(=O)OC3=CC=C(O)C=C3"}, {"compound_id": 3238853, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 4-NITRO-", "inchikey": "BONIIQYTWOPUQI-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)8(12)9-7/h1-3H,(H,9,11,12)", "smiles": "[O-][N+](=O)c1cccc2c1C(=O)NC2=O"}, {"compound_id": 3200144, "pref_name": "FENPROPIDIN", "inchikey": "MGNFYQILYYYUBS-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3", "smiles": "c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C"}, {"compound_id": 3435078, "pref_name": "N-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-2-OXOCYCLOHEPTANE-1-SULFONAMIDE", "inchikey": "HHXYXPARZDOJIF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H15ClF3NO3S/c15-9-6-7-11(10(8-9)14(16,17)18)19-23(21,22)13-5-3-1-2-4-12(13)20/h6-8,13,19H,1-5H2", "smiles": "FC(F)(F)c1cc(Cl)ccc1NS(=O)(=O)C2CCCCCC2=O"}, {"compound_id": 3197723, "pref_name": "BIS(LAUROYLOXY)DIMETHYLSTANNANE", "inchikey": "LYYNQLKRDKNQMN-UHFFFAOYSA-L", "inchi": "InChI=1/2C12H24O2.2CH3.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;;;/h2*2-11H2,1H3,(H,13,14);2*1H3;/q;;;;+2/p-2/rC26H52O4Sn/c1-5-7-9-11-13-15-17-19-21-23-25(27)29-31(3,4)30-26(28)24-22-20-18-16-14-12-10-8-6-2/h5-24H2,1-4H3", "smiles": "O=C(O[Sn](OC(=O)CCCCCCCCCCC)(C)C)CCCCCCCCCCC"}, {"compound_id": 3226184, "pref_name": "DIFENOCONAZOLE", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3", "smiles": "Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4"}, {"compound_id": 3234534, "pref_name": "ETHYL(2-HYDROXYETHYL)[2-(OCTADECENOYLAMINO)ETHYL]AMMONIUM ETHYL SULPHATE", "inchikey": "ALGDOESZXSUJBN-UHFFFAOYSA-N", "inchi": "InChI=1/C24H48N2O2.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)25-20-21-26(4-2)22-23-27;1-2-6-7(3,4)5/h18-19,27H,3-17,20-23H2,1-2H3,(H,25,28);2H2,1H3,(H,3,4,5)", "smiles": "O=C(C=CCCCCCCCCCCCCCCC)NCC[NH+](CC)CCO.O=S(=O)([O-])OCC"}, {"compound_id": 3459862, "pref_name": "N,N-DIETHYL-2-((4AR,4BS,6AS,9AS,9BS,11AR)-1,4A,6A-TRIMETHYL-2-OXOOCTAHYDRO-1H-INDENO[5,4-F]QUINOLIN-7(8H,9H,9AH,9BH,10H,11H,11AH)-YLIDENE)ACETAMIDE", "inchikey": "XZGUOAXOYPYCGD-PTODDXFPSA-N", "inchi": "InChI=1S/C25H40N2O2/c1-6-27(7-2)23(29)16-17-8-10-19-18-9-11-21-25(4,15-13-22(28)26(21)5)20(18)12-14-24(17,19)3/h16,18-21H,6-15H2,1-5H3/b17-16-/t18-,19-,20-,21+,24+,25+/m0/s1", "smiles": "CCN(CC)C(=O)\\C=C/1\\CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C"}, {"compound_id": 2323767, "pref_name": "ENCEQUIDAR", "inchikey": "AHJUHHDDCJQACA-UHFFFAOYSA-N", "inchi": "InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)", "smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2"}, {"compound_id": 3243199, "pref_name": "1,7-DIOXASPIRO[5.5]UNDECANE", "inchikey": "GBBVHDGKDQAEOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O2/c1-3-7-10-9(5-1)6-2-4-8-11-9/h1-8H2", "smiles": "C1CCC2(CCCCO2)OC1"}, {"compound_id": 3445736, "pref_name": "3-((3AR,5R,6S)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-(HEXADECYLAMINO)-N-HYDROXYPROPANAMIDE", "inchikey": "PDZUWGKADYDKIA-ZXYCDMBPSA-N", "inchi": "InChI=1S/C33H56N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-34-27(24-28(36)35-37)29-30(38-25-26-21-18-17-19-22-26)31-32(39-29)41-33(2,3)40-31/h17-19,21-22,27,29-32,34,37H,4-16,20,23-25H2,1-3H3,(H,35,36)/t27?,29-,30+,31-,32-/m1/s1", "smiles": "CCCCCCCCCCCCCCCCNC(CC(=O)NO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc3ccccc3"}, {"compound_id": 3202418, "pref_name": "N-(4-((4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHOANTHRACEN-1-YL)AMINO)PHENYL)-BETA-ALANINE", "inchikey": "KHQMJGFYBHFROY-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H19N3O7S/c24-21-17(34(31,32)33)11-16(26-13-7-5-12(6-8-13)25-10-9-18(27)28)19-20(21)23(30)15-4-2-1-3-14(15)22(19)29/h1-8,11,25-26H,9-10,24H2,(H,27,28)(H,31,32,33)", "smiles": "Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2ccc(NCCC(=O)O)cc2)cc1S(=O)(=O)O"}, {"compound_id": 3246484, "pref_name": "13,14-DIHYDROPROSTAGLANDIN F2ALPHA", "inchikey": "LLQBSJQTCKVWTD-QPJJXVBHSA-N", "inchi": "InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4+", "smiles": "CCCCCC(O)CCC1C(O)CC(O)C1CC=CCCCC(O)=O"}, {"compound_id": 2125478, "pref_name": "TOCAINIDE HYDROCHLORIDE", "inchikey": "AMZACPWEJDQXGW-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O.ClH/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12;/h4-6,9H,12H2,1-3H3,(H,13,14);1H", "smiles": "Cc1cccc(C)c1NC(=O)C(C)N.Cl"}, {"compound_id": 3432871, "pref_name": "4-(4-METHOXYPHENYL)-3,5-BIS(CARBOMETHOXY)-1,4-DIHYDRO-2,6-DIMETHYLPYRIDINE ", "inchikey": "IAXDEFZXLVTHLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H21NO5/c1-10-14(17(20)23-4)16(12-6-8-13(22-3)9-7-12)15(11(2)19-10)18(21)24-5/h6-9,16,19H,1-5H3", "smiles": "COC(=O)C1=C(C)NC(=C(C1c2ccc(OC)cc2)C(=O)OC)C"}, {"compound_id": 3428277, "pref_name": "2-BENZYL-4-METHYLNAPHTHALEN-1-OL ", "inchikey": "GHOKVAYXZVPXQT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O/c1-13-11-15(12-14-7-3-2-4-8-14)18(19)17-10-6-5-9-16(13)17/h2-11,19H,12H2,1H3", "smiles": "Cc1cc(Cc2ccccc2)c(O)c3ccccc13"}, {"compound_id": 3233981, "pref_name": "ETHYL BIXIN", "inchikey": "MOZKVDJSWNDVRW-WRKLCVEESA-N", "inchi": "InChI=1S/C28H36O4/c1-7-31-27(29)21-19-25(5)17-11-15-23(3)13-9-10-14-24(4)16-12-18-26(6)20-22-28(30)32-8-2/h9-22H,7-8H2,1-6H3/b10-9+,15-11+,16-12+,21-19+,22-20+,23-13+,24-14+,25-17+,26-18+", "smiles": "CCOC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)OCC"}, {"compound_id": 2319931, "pref_name": "LAPYRIUM CHLORIDE", "inchikey": "HPKFFZSXDWPVLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H34N2O3.ClH/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23;/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3;1H", "smiles": "CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1.[Cl-]"}, {"compound_id": 3202861, "pref_name": "N2-[[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULPHONYL]-L-GLUTAMINE", "inchikey": "AMOCBWNWZULALT-ZDUSSCGKSA-N", "inchi": "InChI=1/C17H21N3O5S/c1-20(2)14-7-3-6-12-11(14)5-4-8-15(12)26(24,25)19-13(17(22)23)9-10-16(18)21/h3-8,13,19H,9-10H2,1-2H3,(H2,18,21)(H,22,23)", "smiles": "O=C(O)C(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)CCC(=O)N"}, {"compound_id": 3219524, "pref_name": "2-HYDROXY-1,3-PROPANEDIYL BIS(MERCAPTOACETATE)", "inchikey": "OGQPUWXIKANIBH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O5S2/c8-5(1-11-6(9)3-13)2-12-7(10)4-14/h5,8,13-14H,1-4H2", "smiles": "OC(COC(=O)CS)COC(=O)CS"}, {"compound_id": 3235504, "pref_name": "SODIUM 1-BUTYL 10-HYDROXY-9-SULPHONATOOCTADECANOATE", "inchikey": "FOFVFERIDNIUBU-UHFFFAOYSA-M", "inchi": "InChI=1/C22H44O6S.Na/c1-3-5-7-8-10-13-16-20(23)21(29(25,26)27)17-14-11-9-12-15-18-22(24)28-19-6-4-2;/h20-21,23H,3-19H2,1-2H3,(H,25,26,27);/q;+1/p-1", "smiles": "[Na+].O=C(OCCCC)CCCCCCCC(C(O)CCCCCCCC)S(=O)(=O)[O-]"}, {"compound_id": 3247502, "pref_name": "6-ALLYL-O-CRESOL", "inchikey": "WREVCRYZAWNLRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-3-5-9-7-4-6-8(2)10(9)11/h3-4,6-7,11H,1,5H2,2H3", "smiles": "Cc1c(O)c(CC=C)ccc1"}, {"compound_id": 3241044, "pref_name": "CYCLOVIROBUXINE C", "inchikey": "IDOHCEDWHOEHNL-ZUDQDPCPSA-N", "inchi": "InChI=1S/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1", "smiles": "CN[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C"}, {"compound_id": 3431406, "pref_name": "SID24820706 ", "inchikey": "IROAIBYOOAEFGE-CMDGGOBGSA-N", "inchi": "InChI=1S/C13H11NO/c15-13(11-5-2-1-3-6-11)9-8-12-7-4-10-14-12/h1-10,14H/b9-8+", "smiles": "O=C(\\C=C\\c1ccc[nH]1)c2ccccc2"}, {"compound_id": 3234320, "pref_name": "PHENYL 3-METHYLSALICYLATE", "inchikey": "YEBPMWUBZDANBU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12O3/c1-10-6-5-9-12(13(10)15)14(16)17-11-7-3-2-4-8-11/h2-9,15H,1H3", "smiles": "Cc1cccc(C(=O)Oc2ccccc2)c1O"}, {"compound_id": 3431187, "pref_name": "RHINACANTHIN C", "inchikey": "HBWJZSWEQJLURT-QIGLBIQCSA-N", "inchi": "InChI=1S/C25H30O5/c1-6-16(2)10-9-11-17(3)24(29)30-15-25(4,5)14-20-21(26)18-12-7-8-13-19(18)22(27)23(20)28/h6-8,11-13,28H,9-10,14-15H2,1-5H3/b16-6+,17-11+", "smiles": "C\\C=C(/C)\\CC\\C=C(/C)\\C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O"}, {"compound_id": 3217834, "pref_name": "5,5-BIS(4-HYDROXYPHENYL)-N-NONANE", "inchikey": "WTZJRGZLBBRGOT-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H28O2/c1-3-5-15-21(16-6-4-2,17-7-11-19(22)12-8-17)18-9-13-20(23)14-10-18/h7-14,22-23H,3-6,15-16H2,1-2H3", "smiles": "CCCCC(CCCC)(c1ccc(O)cc1)c1ccc(O)cc1"}, {"compound_id": 3218019, "pref_name": "N,N-DIETHYL-1,2,2-TRICHLOROVINYLAMINE", "inchikey": "DVSJBCFGNHBBKG-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10Cl3N/c1-3-10(4-2)6(9)5(7)8/h3-4H2,1-2H3", "smiles": "CCN(CC)C(=C(Cl)Cl)Cl"}, {"compound_id": 3215036, "pref_name": "1-[2-BROMO-1-(1,1-DIMETHYLETHOXY)ETHYL]-4-METHOXYBENZENE", "inchikey": "XQCYJPFCGNRJEY-UHFFFAOYSA-N", "inchi": "InChI=1/C13H19BrO2/c1-13(2,3)16-12(9-14)10-5-7-11(15-4)8-6-10/h5-8,12H,9H2,1-4H3", "smiles": "BrCC(OC(C)(C)C)C1=CC=C(OC)C=C1"}, {"compound_id": 3258719, "pref_name": "METHYL 2-ETHYLBUTYRATE", "inchikey": "UNEAEGWIVFZPFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H14O2/c1-4-6(5-2)7(8)9-3/h6H,4-5H2,1-3H3", "smiles": "CCC(CC)C(=O)OC"}, {"compound_id": 3204674, "pref_name": "1-PHENYLETHYL 2-CHLOROACETOACETATE", "inchikey": "GKMVBWPHSKGYHC-UHFFFAOYSA-N", "inchi": "InChI=1/C12H13ClO3/c1-9(10-5-3-2-4-6-10)16-12(15)7-11(14)8-13/h2-6,9H,7-8H2,1H3", "smiles": "O=C(OC(C=1C=CC=CC1)C)CC(=O)CCl"}, {"compound_id": 3212870, "pref_name": "(1-PHENYLPENTYL) HYDROGEN SUCCINATE", "inchikey": "NIACDRXJTWKKRD-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O4/c1-2-3-9-13(12-7-5-4-6-8-12)19-15(18)11-10-14(16)17/h4-8,13H,2-3,9-11H2,1H3,(H,16,17)", "smiles": "O=C(O)CCC(=O)OC(C=1C=CC=CC1)CCCC"}, {"compound_id": 3442762, "pref_name": "3-(5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL)-2-(4-METHYLSTYRYL)QUINAZOLIN-4(3H)-ONE", "inchikey": "CNJSUBUCWXQUHN-XNTDXEJSSA-N", "inchi": "InChI=1S/C25H17ClN4O2/c1-16-6-8-17(9-7-16)10-15-22-27-21-5-3-2-4-20(21)24(31)30(22)25-29-28-23(32-25)18-11-13-19(26)14-12-18/h2-15H,1H3/b15-10+", "smiles": "Cc1ccc(\\C=C\\C2=Nc3ccccc3C(=O)N2c4oc(nn4)c5ccc(Cl)cc5)cc1"}, {"compound_id": 3218215, "pref_name": "5,5'-DIMETHOXY-3,3'-DI-TERT.-BUTYL-1,1'-BIPHENYL-2,2'-DIOL", "inchikey": "CBYWHFTZNVZQHV-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H30O4/c1-21(2,3)17-11-13(25-7)9-15(19(17)23)16-10-14(26-8)12-18(20(16)24)22(4,5)6/h9-12,23-24H,1-8H3", "smiles": "COc1cc(c(O)c(c1)C(C)(C)C)-c1cc(OC)cc(c1O)C(C)(C)C"}, {"compound_id": 3223173, "pref_name": "1H-ISOINDOLE-1,3(2H)-DIONE, 2,2'-(1,6-HEXANEDIYL)BIS[4,5,6,7-TETRACHLORO-", "inchikey": "LJVGMDOGKIECGY-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H12Cl8N2O4/c23-11-7-8(12(24)16(28)15(11)27)20(34)31(19(7)33)5-3-1-2-4-6-32-21(35)9-10(22(32)36)14(26)18(30)17(29)13(9)25/h1-6H2", "smiles": "Clc1c2C(=O)N(CCCCCCN3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)c2c(Cl)c(Cl)c1Cl"}, {"compound_id": 3216332, "pref_name": "3-(CYCLOHEXYLMETHYL)-8-(HYDROXYMETHYL)-1-METHYL-7H-PURINE-2,6-DIONE", "inchikey": "ZAHWULQALWTXHA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H20N4O3/c1-17-13(20)11-12(16-10(8-19)15-11)18(14(17)21)7-9-5-3-2-4-6-9/h9,19H,2-8H2,1H3,(H,15,16)", "smiles": "Cn1c(=O)c2c([nH]c(CO)n2)n(CC2CCCCC2)c1=O"}, {"compound_id": 3438189, "pref_name": "(Z)-ETHYL 4-(1-(2,6-DIFLUOROBENZYL)-4-OXO-1,4-DIHYDROQUINOLIN-3-YL)-2-HYDROXY-4-OXOBUT-2-ENOATE", "inchikey": "FPYJSLSYOOTYAQ-JMIUGGIZSA-N", "inchi": "InChI=1S/C22H17F2NO5/c1-2-30-22(29)20(27)10-19(26)15-12-25(11-14-16(23)7-5-8-17(14)24)18-9-4-3-6-13(18)21(15)28/h3-10,12,27H,2,11H2,1H3/b20-10-", "smiles": "CCOC(=O)\\C(=C\\C(=O)C1=CN(Cc2c(F)cccc2F)c3ccccc3C1=O)\\O"}, {"compound_id": 3219929, "pref_name": "(Z)-NONA-1,6-DIEN-3-OL", "inchikey": "LVQCRSHIONXSCD-WAYWQWQTSA-N", "inchi": "InChI=1/C9H16O/c1-3-5-6-7-8-9(10)4-2/h4-6,9-10H,2-3,7-8H2,1H3", "smiles": "OC(C=C)CCC=CCC"}, {"compound_id": 3213583, "pref_name": "C17-ALKYL 1 ETHYL SULFATE", "inchikey": "ZETQBDTZPUHUBM-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-19-24-25(20,21)22/h2-19H2,1H3,(H,20,21,22)", "smiles": "OS(OCCOCCCCCCCCCCCCCCCCC)(=O)=O"}, {"compound_id": 3253212, "pref_name": "\u00df-D-GLUCOPYRANOSIDURONIC ACID, 4-[1,3-DIHYDRO-1-(4-HYDROXYPHENYL)-3-OXO-1-ISOBENZOFURANYL]PHENYL, MONOSODIUM SALT", "inchikey": "GBLJULUMBNYFAK-BYRFHZBMSA-M", "inchi": "InChI=1/C26H22O10.Na/c27-15-9-5-13(6-10-15)26(18-4-2-1-3-17(18)24(33)36-26)14-7-11-16(12-8-14)34-25-21(30)19(28)20(29)22(35-25)23(31)32;/h1-12,19-22,25,27-30H,(H,31,32);/q;+1/p-1", "smiles": "[Na+].O=C([O-])C1OC(OC2=CC=C(C=C2)C3(OC(=O)C=4C=CC=CC43)C5=CC=C(O)C=C5)C(O)C(O)C1O"}, {"compound_id": 3251466, "pref_name": "3-PHENOXYPROPIONYL CHLORIDE", "inchikey": "SBSYFELXUYBRND-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9ClO2/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "ClC(=O)CCOc1ccccc1"}, {"compound_id": 3259775, "pref_name": "(S)-N-[3-METHYL-1-[(2-NAPHTHYLAMINO)CARBONYL]BUTYL]BENZAMIDE", "inchikey": "QTJKADZPYFJSEQ-NRFANRHFSA-N", "inchi": "InChI=1/C23H24N2O2/c1-16(2)14-21(25-22(26)18-9-4-3-5-10-18)23(27)24-20-13-12-17-8-6-7-11-19(17)15-20/h3-13,15-16,21H,14H2,1-2H3,(H,24,27)(H,25,26)", "smiles": "O=C(NC(C(=O)NC=1C=CC=2C=CC=CC2C1)CC(C)C)C=3C=CC=CC3"}, {"compound_id": 3426987, "pref_name": "RAC-METHYL 2-(4-((5-CHLOROPYRIMIDIN-2-YL)(METHYL)AMINO)PHENOXY)PROPANOATE", "inchikey": "UGZMLVLGLMSTCZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H16ClN3O3/c1-10(14(20)21-3)22-13-6-4-12(5-7-13)19(2)15-17-8-11(16)9-18-15/h4-10H,1-3H3", "smiles": "COC(=O)C(C)Oc1ccc(cc1)N(C)c2ncc(Cl)cn2"}, {"compound_id": 3450297, "pref_name": "1,3-DIMETHYL-N-(2-(4-METHYLPENTAN-2-YL)THIOPHEN-3-YL)-1H-PYRAZOLE-4-CARBOXAMIDE", "inchikey": "CXCKYRDBLSJMOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H23N3OS/c1-10(2)8-11(3)15-14(6-7-21-15)17-16(20)13-9-19(5)18-12(13)4/h6-7,9-11H,8H2,1-5H3,(H,17,20)", "smiles": "CC(C)CC(C)c1sccc1NC(=O)c2cn(C)nc2C"}, {"compound_id": 3439289, "pref_name": "1-(2-CHLOROQUINOLIN-3-YL)-3-(2,4-DIFLUOROPHENYL)PROP-2-EN-1-ONE", "inchikey": "HWHKHMYAIHAVQA-SOFGYWHQSA-N", "inchi": "InChI=1S/C18H10ClF2NO/c19-18-14(9-12-3-1-2-4-16(12)22-18)17(23)8-6-11-5-7-13(20)10-15(11)21/h1-10H/b8-6+", "smiles": "Fc1ccc(\\C=C\\C(=O)c2cc3ccccc3nc2Cl)c(F)c1"}, {"compound_id": 3238619, "pref_name": "HYDROXYALACHLOR", "inchikey": "CEFLNPUKMSWYFB-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H21NO3/c1-4-11-7-6-8-12(5-2)14(11)15(10-18-3)13(17)9-16/h6-8,16H,4-5,9-10H2,1-3H3", "smiles": "CCc1cccc(CC)c1N(COC)C(=O)CO"}, {"compound_id": 3237456, "pref_name": "ISONONANE, 1,1-DIETHOXY-", "inchikey": "UAARUIRTLPTVEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H28O2/c1-5-14-13(15-6-2)11-9-7-8-10-12(3)4/h12-13H,5-11H2,1-4H3", "smiles": "CCOC(CCCCCC(C)C)OCC"}, {"compound_id": 3199788, "pref_name": "2-HYDROXY-N-[(PIPERIDIN-2-YL)METHYL]-5-(2,2,2-TRIFLUOROETHOXY)BENZAMIDE", "inchikey": "FNWQOVVWANCDDT-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-11-4-5-13(21)12(7-11)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22)", "smiles": "C1CCNC(C1)CN=C(c1cc(ccc1O)OCC(F)(F)F)O"}, {"compound_id": 3252592, "pref_name": "2-CHLOROPYRIMIDINE-4,5-DIAMINE", "inchikey": "QDUJVEOOSNUDDW-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H5ClN4/c5-4-8-1-2(6)3(7)9-4/h1H,6H2,(H2,7,8,9)", "smiles": "Nc1cnc(Cl)nc1N"}, {"compound_id": 3244084, "pref_name": "[6,7-DIHYDROXY-2-(4-HYDROXYPHENYL)BENZO[B]THIOPHENE-3-YL][4-(2-PIPERIDINOETHOXY)PHENYL]METHANONE", "inchikey": "CKWWJQCMSWDCDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C28H27NO5S/c30-20-8-4-19(5-9-20)27-24(22-12-13-23(31)26(33)28(22)35-27)25(32)18-6-10-21(11-7-18)34-17-16-29-14-2-1-3-15-29/h4-13,30-31,33H,1-3,14-17H2", "smiles": "C1CCN(CC1)CCOc1ccc(cc1)C(=O)c1c2ccc(c(c2sc1c1ccc(cc1)O)O)O"}, {"compound_id": 3204436, "pref_name": "2-AMINO-6-CHLOROBENZOIC ACID", "inchikey": "SZCPTRGBOVXVCA-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H6ClNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)", "smiles": "Nc1c(C(=O)O)c(Cl)ccc1"}, {"compound_id": 3202965, "pref_name": "2-METHYL-3,5-DINITROBENZYL ALCOHOL", "inchikey": "HLBXFLNVFJFEKD-UHFFFAOYSA-N", "inchi": "InChI=1/C8H8N2O5/c1-5-6(4-11)2-7(9(12)13)3-8(5)10(14)15/h2-3,11H,4H2,1H3", "smiles": "O=[N+]([O-])C=1C=C(C(=C(C1)CO)C)[N+](=O)[O-]"}, {"compound_id": 3249445, "pref_name": "4-CHLORO-2-PHENYL-N-4-PIPERIDYLACETANILIDE", "inchikey": "PZXDYQVSAFZTBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H21ClN2O/c20-16-6-8-17(9-7-16)22(18-10-12-21-13-11-18)19(23)14-15-4-2-1-3-5-15/h1-9,18,21H,10-14H2", "smiles": "Clc1ccc(cc1)N(C2CCNCC2)C(=O)Cc3ccccc3"}, {"compound_id": 3195658, "pref_name": "(2-METHYLALLYLOXY)BENZENE", "inchikey": "LECDNXOCIPRJNJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O/c1-9(2)8-11-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3", "smiles": "CC(=C)COc1ccccc1"}, {"compound_id": 3457856, "pref_name": "(S,E)-N-(3-(2-AMINO-3-PHENYLPROPANAMIDO)-4-HYDROXYPHENYL)-3-(FURAN-2-YL)ACRYLAMIDE HYDROCHLORIDE", "inchikey": "VHBXVDFYVSLFTO-MRTYLQIESA-N", "inchi": "InChI=1S/C22H21N3O4.ClH/c23-18(13-15-5-2-1-3-6-15)22(28)25-19-14-16(8-10-20(19)26)24-21(27)11-9-17-7-4-12-29-17;/h1-12,14,18,26H,13,23H2,(H,24,27)(H,25,28);1H/b11-9+;/t18-;/m0./s1", "smiles": "Cl.N[C@@H](Cc1ccccc1)C(=O)Nc2cc(NC(=O)\\C=C\\c3occc3)ccc2O"}, {"compound_id": 3257990, "pref_name": "1,1'-OXYBIS(CYCLOHEXANE)", "inchikey": "OCDXZFSOHJRGIL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H22O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-12H,1-10H2", "smiles": "C1CCC(CC1)OC1CCCCC1"}, {"compound_id": 3251781, "pref_name": "3,5-BIS(TRIFLUOROMETHYL)BENZOYL CHLORIDE", "inchikey": "WAKMMQSMEDJRRI-UHFFFAOYSA-N", "inchi": "InChI=1/C9H3ClF6O/c10-7(17)4-1-5(8(11,12)13)3-6(2-4)9(14,15)16/h1-3H", "smiles": "O=C(Cl)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F"}, {"compound_id": 3192887, "pref_name": "[D-ASP3,(Z)-DHB7]MC-HTYR", "inchikey": "VRSPDCJDWOZKSK-ZWNPEXSNSA-N", "inchi": "InChI=1S/C52H72N10O13/c1-7-36-47(68)56-32(5)46(67)60-39(22-18-33-16-19-35(63)20-17-33)49(70)62-41(51(73)74)28-44(65)58-38(14-11-25-55-52(53)54)48(69)59-37(31(4)45(66)61-40(50(71)72)23-24-43(64)57-36)21-15-29(2)26-30(3)42(75-6)27-34-12-9-8-10-13-34/h7-10,12-13,15-17,19-21,26,30-32,37-42,63H,11,14,18,22-25,27-28H2,1-6H3,(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,29-26+,36-7-/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1", "smiles": "O=C(N/C(C(N[C@H](C)C1=O)=O)=CC)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=C(O)C=C3)=O)=O)=O)=O"}, {"compound_id": 3448347, "pref_name": "2-MESITYLTETRAHYDROPYRAZOLO[1,2-A][1,2]DIAZEPINE-1,3(2H,5H)-DIONE", "inchikey": "JGHZVVIDEOQIKB-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H22N2O2/c1-11-9-12(2)14(13(3)10-11)15-16(20)18-7-5-4-6-8-19(18)17(15)21/h9-10,15H,4-8H2,1-3H3", "smiles": "Cc1cc(C)c(C2C(=O)N3CCCCCN3C2=O)c(C)c1"}, {"compound_id": 3458302, "pref_name": "4-(4-(2-CARBAMOTHIOYLHYDRAZINYL)-6-((4-NITROPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)-N-(7-CHLOROQUINOLIN-4-YL)PIPERAZINE-1-CARBOTHIOAMIDE", "inchikey": "RSHGAEAVXNXULX-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H23ClN12O2S2/c25-14-1-6-17-18(7-8-27-19(17)13-14)29-24(41)36-11-9-35(10-12-36)23-31-21(30-22(32-23)34-33-20(26)40)28-15-2-4-16(5-3-15)37(38)39/h1-8,13H,9-12H2,(H3,26,33,40)(H,27,29,41)(H2,28,30,31,32,34)", "smiles": "NC(=S)NNc1nc(Nc2ccc(cc2)[N+](=O)[O-])nc(n1)N3CCN(CC3)C(=S)Nc4ccnc5cc(Cl)ccc45"}, {"compound_id": 3213344, "pref_name": "3-HYDROXY-4-[[2-METHOXY-5-[[2-(1-OXOPROPOXY)ETHYL]SULPHONYL]PHENYL]AZO]-N-(4-METHOXYPHENYL)NAPHTHALENE-2-CARBOXAMIDE", "inchikey": "WSAZRHZGNKCUKR-UHFFFAOYSA-N", "inchi": "InChI=1/C30H29N3O8S/c1-4-27(34)41-15-16-42(37,38)22-13-14-26(40-3)25(18-22)32-33-28-23-8-6-5-7-19(23)17-24(29(28)35)30(36)31-20-9-11-21(39-2)12-10-20/h5-14,17-18,35H,4,15-16H2,1-3H3,(H,31,36)", "smiles": "O=C(OCCS(=O)(=O)C1=CC=C(OC)C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C(OC)C=C4)=C1)CC"}, {"compound_id": 3434022, "pref_name": "(5-(2-CHLOROPHENYL)FURAN-2-YL)METHYL 2-CHLOROBENZOYLCARBAMATE", "inchikey": "IEZNPYWQCGOPMX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H13Cl2NO4/c20-15-7-3-1-5-13(15)17-10-9-12(26-17)11-25-19(24)22-18(23)14-6-2-4-8-16(14)21/h1-10H,11H2,(H,22,23,24)", "smiles": "Clc1ccccc1C(=O)NC(=O)OCc2oc(cc2)c3ccccc3Cl"}, {"compound_id": 2319224, "pref_name": "SULFOXONE", "inchikey": "NEDPPCHNEOMTJV-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)", "smiles": "O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1"}, {"compound_id": 2320049, "pref_name": "COENZYME_A", "inchikey": "RGJOEKWQDUBAIZ-IBOSZNHHSA-N", "inchi": "InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1", "smiles": "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS"}, {"compound_id": 2126995, "pref_name": "IMIDAPRIL", "inchikey": "KLZWOWYOHUKJIG-BPUTZDHNSA-N", "inchi": "InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1", "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O"}, {"compound_id": 3236766, "pref_name": "2-BROMO-2-NITROBUTYL PHENYLCARBAMATE", "inchikey": "FOFZHBKHCDFOPR-UHFFFAOYSA-N", "inchi": "InChI=1/C11H13BrN2O4/c1-2-11(12,14(16)17)8-18-10(15)13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15)", "smiles": "O=C(OCC(Br)([N+](=O)[O-])CC)NC=1C=CC=CC1"}, {"compound_id": 3448602, "pref_name": "1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(NITROMETHYLENE)HEXAHYDROPYRIMIDINE", "inchikey": "GEOWRBWWMXCKFQ-FLIBITNWSA-N", "inchi": "InChI=1S/C11H13ClN4O2/c12-10-3-2-9(6-14-10)7-15-5-1-4-13-11(15)8-16(17)18/h2-3,6,8,13H,1,4-5,7H2/b11-8-", "smiles": "[O-][N+](=O)\\C=C/1\\NCCCN1Cc2ccc(Cl)nc2"}, {"compound_id": 3206651, "pref_name": "TRIPHENYL PHOSPHATES ISOPROPYLATED", "inchikey": "CLUQOPMYRMPTGV-UHFFFAOYSA-N", "inchi": "InChI=1S/C42H63O5P/c1-37(2,3)26-19-21-32(28(23-26)39(7,8)9)45-48(46-33-22-20-27(38(4,5)6)24-29(33)40(10,11)12)47-36-31(42(16,17)18)25-30(41(13,14)15)34(43)35(36)44/h19-25,43-44H,1-18H3", "smiles": "CC(C)(C)c1ccc(OP(Oc2ccc(cc2C(C)(C)C)C(C)(C)C)Oc2c(O)c(O)c(cc2C(C)(C)C)C(C)(C)C)c(c1)C(C)(C)C"}, {"compound_id": 3202453, "pref_name": "C.I. SOLVENT BLUE 49", "inchikey": "RBYJOOWYRXEJAM-UHFFFAOYSA-M", "inchi": "InChI=1S/C34H24N4O6S2/c39-45(40,41)31-18-10-17-25-33(31)28(36-23-13-6-2-7-14-23)20-30-34(25)37-26-21-32(46(42,43)44)27(35-22-11-4-1-5-12-22)19-29(26)38(30)24-15-8-3-9-16-24/h1-21H,(H3,35,36,39,40,41,42,43,44)/p+1", "smiles": "c1ccc(cc1)Nc2cc3c(cc2S(=O)(=O)[O-])nc4c5cccc(c5c(cc4[n+]3c6ccccc6)Nc7ccccc7)S(=O)(=O)[O-].[Na+]"}, {"compound_id": 3200375, "pref_name": "2-(DIMETHOXYPHOSPHINYL)ETHYL LAURATE", "inchikey": "QBTRZYOPYJCGLQ-UHFFFAOYSA-N", "inchi": "InChI=1/C16H33O5P/c1-4-5-6-7-8-9-10-11-12-13-16(17)21-14-15-22(18,19-2)20-3/h4-15H2,1-3H3", "smiles": "O=C(OCCP(=O)(OC)OC)CCCCCCCCCCC"}, {"compound_id": 2123706, "pref_name": "DILTIAZEM HYDROCHLORIDE", "inchikey": "HDRXZJPWHTXQRI-BHDTVMLSSA-N", "inchi": "InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m1./s1", "smiles": "COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl"}, {"compound_id": 3206581, "pref_name": "CRONABURMINE", "inchikey": "PDQYTWFUGHCZNA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H25NO5/c1-9-10(2)16(20)23-13-5-7-18-6-4-12(15(13)18)8-22-17(21)14(9)11(3)19/h4,9-11,13-15,19H,5-8H2,1-3H3", "smiles": "CC1C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1C(C)O)C"}, {"compound_id": 3445143, "pref_name": "1-(2-METHYL-4-OXOQUINAZOLIN-3(4H)-YL)-3-M-TOLYLUREA", "inchikey": "HKKWRPRZBXWWRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H16N4O2/c1-11-6-5-7-13(10-11)19-17(23)20-21-12(2)18-15-9-4-3-8-14(15)16(21)22/h3-10H,1-2H3,(H2,19,20,23)", "smiles": "CC1=Nc2ccccc2C(=O)N1NC(=O)Nc3cccc(C)c3"}, {"compound_id": 3243903, "pref_name": "ETHANAMINE, 2,2-DIMETHOXY-", "inchikey": "QKWWDTYDYOFRJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H11NO2/c1-6-4(3-5)7-2/h4H,3,5H2,1-2H3", "smiles": "COC(CN)OC"}, {"compound_id": 3234686, "pref_name": "ASULAM", "inchikey": "VGPYEHKOIGNJKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)", "smiles": "COC(=O)NS(=O)(=O)c1ccc(N)cc1"}, {"compound_id": 3451898, "pref_name": "UNDECYLOXYMETHYL-3-(HYDROXYIMINOMETHYL)-PYRIDINIUMCHLORIDE", "inchikey": "FOJVJNYJBQNUSY-QTCZRQAZSA-N", "inchi": "InChI=1S/C18H30N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-14-22-17-20-13-11-12-18(16-20)15-19-21;/h11-13,15-16H,2-10,14,17H2,1H3;1H/b19-15+;", "smiles": "[Cl-].CCCCCCCCCCCOC[n+]1cccc(\\C=N\\O)c1"}, {"compound_id": 3196613, "pref_name": "DIOLEYL ADIPATE", "inchikey": "QZULIRBSQUIUTA-CLFAGFIQSA-N", "inchi": "InChI=1/C42H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-41(43)37-33-34-38-42(44)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3", "smiles": "O=C(OCCCCCCCCC=CCCCCCCCC)CCCCC(=O)OCCCCCCCCC=CCCCCCCCC"}, {"compound_id": 3459425, "pref_name": "2-(4-BENZYLPIPERAZIN-1-YL)-N-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL)ACETAMIDE", "inchikey": "SZDQZGJYMCVMNC-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H21ClF3N3O/c21-17-12-16(20(22,23)24)6-7-18(17)25-19(28)14-27-10-8-26(9-11-27)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,25,28)", "smiles": "FC(F)(F)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c(Cl)c1"}, {"compound_id": 3223101, "pref_name": "LONICEROSIDE C", "inchikey": "UIMSMPXWHBZAKD-QFOPEFBYSA-N", "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)O"}, {"compound_id": 3221910, "pref_name": "NISOXETINE", "inchikey": "ITJNARMNRKSWTA-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3", "smiles": "CNCCC(Oc1ccccc1OC)c1ccccc1"}, {"compound_id": 3456660, "pref_name": "3-(2,6-DIMETHYLPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "ZHUBOZAPCMASRL-UHFFFAOYSA-N", "inchi": 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"N#CC=1C(N=NC2=CC=C(C=C2C)N(CCC#N)CCOC(=O)C)=CC=CC1[N+](=O)[O-]"}, {"compound_id": 3218201, "pref_name": "2-CHLORODODECANE", "inchikey": "IRQJPTVOWBXCHM-UHFFFAOYNA-N", "inchi": "InChI=1S/C12H25Cl/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12H,3-11H2,1-2H3/t12-/m1/s1", "smiles": "CCCCCCCCCCC(C)Cl"}, {"compound_id": 3236933, "pref_name": "BUTANEDIOIC ACID, METHYLENE-, POLYMER WITH ETHYL 2-PROPENOATE", "inchikey": "JXDQCDJBOZJXEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H6O4.C5H8O2/c1-3(5(8)9)2-4(6)7;1-3-5(6)7-4-2/h1-2H2,(H,6,7)(H,8,9);3H,1,4H2,2H3", "smiles": "CCOC(=O)C=C.OC(=O)CC(=C)C(O)=O"}, {"compound_id": 3431334, "pref_name": "4,4'-(PIPERAZINE-1,4-DIYL)BIS(N-CYCLOPROPYLBENZIMIDAMIDE)", "inchikey": "HFAJTRYEBUXLHN-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H30N6/c25-23(27-19-5-6-19)17-1-9-21(10-2-17)29-13-15-30(16-14-29)22-11-3-18(4-12-22)24(26)28-20-7-8-20/h1-4,9-12,19-20H,5-8,13-16H2,(H2,25,27)(H2,26,28)", "smiles": "N=C(NC1CC1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)C(=N)NC5CC5"}, {"compound_id": 3219059, "pref_name": "1,1,1-TRIFLUOROPROPAN-2-OL", "inchikey": "GILIYJDBJZWGBG-UHFFFAOYSA-N", "inchi": "InChI=1/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3", "smiles": "FC(F)(F)C(O)C"}, {"compound_id": 3255115, "pref_name": "1-[5-(TERT-BUTYL)-2-METHYLPHENYL]-2-BUTEN-1-ONE", "inchikey": "VJEAIPXARJXWIU-UHFFFAOYSA-N", "inchi": "InChI=1/C15H20O/c1-6-7-14(16)13-10-12(15(3,4)5)9-8-11(13)2/h6-10H,1-5H3", "smiles": "O=C(C=CC)C1=CC(=CC=C1C)C(C)(C)C"}, {"compound_id": 3453877, "pref_name": "ENT-ISOALTHOLACTONE", "inchikey": "ZKIRVBNLJKGIEM-JHEVNIALSA-N", "inchi": "InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11-,12-,13+/m1/s1", "smiles": "O[C@H]1[C@H]2OC(=O)C=C[C@H]2O[C@@H]1c3ccccc3"}, {"compound_id": 3218767, "pref_name": "1-HEPTANOL", "inchikey": "BBMCTIGTTCKYKF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3", "smiles": "CCCCCCCO"}, {"compound_id": 3449240, "pref_name": "4-ACETOXY-2-ETHYL-3-METHYLQUINOLINE", "inchikey": 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4-HYDROXY-7-[[4-[2-(4-NITRO-2-SULPHONATOPHENYL)VINYL]-3-SULPHONATOPHENYL]AZO]-3-[[2-SULPHONATO-4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE", "inchikey": "IKNXORXTGQVNPP-NLXKMSIJSA-I", "inchi": "InChI=1/C36H25N7O18S5.5Na/c44-36-29-13-8-24(38-40-25-5-3-20(31(17-25)63(50,51)52)1-2-21-4-10-27(43(45)46)19-32(21)64(53,54)55)15-22(29)16-34(66(59,60)61)35(36)42-41-30-14-9-26(18-33(30)65(56,57)58)39-37-23-6-11-28(12-7-23)62(47,48)49;;;;;/h1-19,44H,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;;/q;5*+1/p-5", "smiles": "[Na+].[Na+].[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(C=CC2=CC=C(N=NC=3C=CC=4C(C3)=CC(=C(N=NC5=CC=C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])C=C5S(=O)(=O)[O-])C4O)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]"}, {"compound_id": 3439796, "pref_name": "8-HEXYLOXY-5,6-DIHYDRO-4H-BENZO[F][1,2,4]TRIAZOLO[4,3-A]AZEPINE", "inchikey": "DWWANSYGLYQOAP-UHFFFAOYSA-N", "inchi": 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"InChI=1S/C18H16Cl2N4/c1-23(2)12-21-18-11-17(13-6-8-14(19)9-7-13)22-24(18)16-5-3-4-15(20)10-16/h3-12H,1-2H3/b21-12+", "smiles": "CN(C)\\C=N\\c1cc(nn1c2cccc(Cl)c2)c3ccc(Cl)cc3"}, {"compound_id": 3197777, "pref_name": "AMINES, C18 MOST STABLE UNSATURATED 14 EO", "inchikey": "CWKASWKHQPQSNS-OUKQBFOZSA-N", "inchi": "InChI=1S/C46H93NO14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-48-21-23-50-25-27-52-29-31-54-33-35-56-37-39-58-41-43-60-45-46-61-44-42-59-40-38-57-36-34-55-32-30-53-28-26-51-24-22-49-20-18-47/h12-13H,2-11,14-47H2,1H3/b13-12+", "smiles": "CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN"}, {"compound_id": 3436259, "pref_name": "1-(BENZO[D]THIAZOL-2-YL)-3-(4-FLUOROPHENYL)UREA", "inchikey": "SCIADEFCNAYCJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10FN3OS/c15-9-5-7-10(8-6-9)16-13(19)18-14-17-11-3-1-2-4-12(11)20-14/h1-8H,(H2,16,17,18,19)", "smiles": "Fc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1"}, {"compound_id": 3451063, "pref_name": "(1R,2S,5S,6R,7R,9S,10S,11S,12S,13E)-2,6,9,11-TETRAHYDROXY-13-(HYDROXYIMINO)-1,5,10-TRIMETHYL-15-OXO-11-(PROPAN-2-YL)-8-OXATETRACYCLO[7.4.1.1^{7,10}.0^{2,7}]PENTADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE", "inchikey": "YBPJBZDRLKDVGB-JWCJVRTKSA-N", "inchi": "InChI=1S/C25H34N2O9/c1-12(2)24(33)17(35-18(29)14-7-6-10-26-14)15(27-34)20(4)11-23(32)21(24,5)19(30)25(36-23)16(28)13(3)8-9-22(20,25)31/h6-7,10,12-13,16-17,26,28,31-34H,8-9,11H2,1-5H3/b27-15-/t13-,16+,17-,20+,21-,22-,23-,24+,25-/m0/s1", "smiles": "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)\\C(=N\\O)\\[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)C(=O)[C@]14C"}, {"compound_id": 3454841, "pref_name": "(1S,2S,3S,4R,5R,6R,7S,9R,12R)-3-ACETYL-12-(ACETYLOXY)-5-(BENZOYLOXY)-2,4-DIHYDROXY-2,6,10,10-TETRAMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE", "inchikey": "SYDCEQMAOGKNHL-QZRHBGLISA-N", "inchi": "InChI=1S/C33H38O10/c1-18(34)24-25(36)27(42-29(38)21-15-11-8-12-16-21)31(5)23(41-28(37)20-13-9-7-10-14-20)17-22-26(40-19(2)35)33(31,32(24,6)39)43-30(22,3)4/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24+,25-,26-,27+,31-,32+,33-/m1/s1", "smiles": "CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccccc3)[C@]4(C)[C@@H](OC(=O)c5ccccc5)[C@H](O)[C@H](C(=O)C)[C@](C)(O)[C@@]14OC2(C)C"}, {"compound_id": 3460113, "pref_name": "3-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)-N-(2-NITROPHENYL)PROPANAMIDE", "inchikey": "MFXONBWYKINNLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H13N5O5/c1-9-14-12(18(22)23)8-16(9)7-6-13(19)15-10-4-2-3-5-11(10)17(20)21/h2-5,8H,6-7H2,1H3,(H,15,19)", "smiles": "Cc1nc(cn1CCC(=O)Nc2ccccc2[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3262303, "pref_name": "9,10-ANTHRACENEDIONE, 1,1'-[(7-OXO-7H-BENZ[DE]ANTHRACENE-3,9-DIYL)DIIMINO]BIS-", "inchikey": "HJWRIENCONWZPB-UHFFFAOYSA-N", "inchi": "InChI=1S/C45H24N2O5/c48-41-26-8-1-3-10-28(26)44(51)39-32(41)14-6-16-36(39)46-23-18-19-24-25-20-21-35(30-12-5-13-31(38(25)30)43(50)34(24)22-23)47-37-17-7-15-33-40(37)45(52)29-11-4-2-9-27(29)42(33)49/h1-22,46-47H", "smiles": "O=C1c2cccc(Nc3ccc4c5c(cc(Nc6cccc7c6C(=O)c6c(cccc6)C7=O)cc5)C(=O)c5c4c3ccc5)c2C(=O)c2c1cccc2"}, {"compound_id": 3256694, "pref_name": "CYCLOHEXYL LAURATE", "inchikey": "PJPLDEHITPGDLR-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-13-16-18(19)20-17-14-11-10-12-15-17/h17H,2-16H2,1H3", "smiles": "CCCCCCCCCCCC(=O)OC1CCCCC1"}, {"compound_id": 3443738, "pref_name": "4-BENZOYL-1,5-DIPHENYL-1H-PYRAZOLE-3-CARBONITRILE", "inchikey": "QSDCZVYSKWLJNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H15N3O/c24-16-20-21(23(27)18-12-6-2-7-13-18)22(17-10-4-1-5-11-17)26(25-20)19-14-8-3-9-15-19/h1-15H", "smiles": "O=C(c1ccccc1)c2c(nn(c3ccccc3)c2c4ccccc4)C#N"}, {"compound_id": 3242881, "pref_name": "METHYL 2-OXOCYCLOHEXANECARBOXYLATE", "inchikey": "JEENWEAPRWGXSG-UHFFFAOYSA-N", "inchi": "InChI=1/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6H,2-5H2,1H3", "smiles": "O=C(OC)C1C(=O)CCCC1"}, {"compound_id": 3256891, "pref_name": "2-NITRO-1,1'-BIPHENYL", "inchikey": "YOJKKXRJMXIKSR-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H9NO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H", "smiles": "[O-][N+](=O)c1c(cccc1)c1ccccc1"}, {"compound_id": 3433761, "pref_name": "5-FLUORO-1-METHYLINDOLINE-2,3-DIONE", "inchikey": "VHJRLOILUKMNEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H6FNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3", "smiles": "CN1C(=O)C(=O)c2cc(F)ccc12"}, {"compound_id": 3245052, "pref_name": "(PERFLUOROHEXADECYL)HEXADECENE", "inchikey": "RNUFZQIMZNISDJ-FOCLMDBBSA-N", "inchi": "InChI=1S/C32H31F33/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(33,34)18(35,36)19(37,38)20(39,40)21(41,42)22(43,44)23(45,46)24(47,48)25(49,50)26(51,52)27(53,54)28(55,56)29(57,58)30(59,60)31(61,62)32(63,64)65/h15-16H,2-14H2,1H3/b16-15+", "smiles": "FC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/CCCCCCCCCCCCCC[H])(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3203078, "pref_name": "2-AMINOBUTYL OLEATE", "inchikey": "PAJXKWALMFXULT-QXMHVHEDSA-N", "inchi": "InChI=1/C22H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-20-21(23)4-2/h11-12,21H,3-10,13-20,23H2,1-2H3", "smiles": "O=C(OCC(N)CC)CCCCCCCC=CCCCCCCCC"}, {"compound_id": 3432133, "pref_name": "1-(PIPERIDIN-1-YL)-2-(5-(PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-YLTHIO)ETHANONE ", "inchikey": "QVBFCDNGEXOEMD-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H16N4O2S/c19-12(18-7-2-1-3-8-18)10-21-14-17-16-13(20-14)11-5-4-6-15-9-11/h4-6,9H,1-3,7-8,10H2", "smiles": "O=C(CSc1oc(nn1)c2cccnc2)N3CCCCC3"}, {"compound_id": 3432847, "pref_name": "(TRANS)-{2-[4-((S)-2-HYDROXY-CYCLOHEXYLMETHYL)-PHENOXY]-ETHYL}-CARBAMIC ACID ETHYL ESTER ", "inchikey": "JZHZZCDSDITRIS-WBVHZDCISA-N", "inchi": "InChI=1S/C18H27NO4/c1-2-22-18(21)19-11-12-23-16-9-7-14(8-10-16)13-15-5-3-4-6-17(15)20/h7-10,15,17,20H,2-6,11-13H2,1H3,(H,19,21)/t15-,17+/m1/s1", "smiles": "CCOC(=O)NCCOc1ccc(C[C@H]2CCCC[C@@H]2O)cc1"}, {"compound_id": 3232264, "pref_name": "1-CHLOROHEXADECANE", "inchikey": "CLWAXFZCVYJLLM-UHFFFAOYSA-N", "inchi": "InChI=1/C16H33Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3", "smiles": "ClCCCCCCCCCCCCCCCC"}, {"compound_id": 3457744, "pref_name": "5,6-DIMETHYL-1'-(PYRIDIN-2-YLMETHYL)-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-ONE", "inchikey": "LOKBLLJFRVKOEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H20N2O2/c1-15-11-19-21(12-16(15)2)27-14-23(19)18-8-3-4-9-20(18)25(22(23)26)13-17-7-5-6-10-24-17/h3-12H,13-14H2,1-2H3", "smiles": "Cc1cc2OCC3(C(=O)N(Cc4ccccn4)c5ccccc35)c2cc1C"}, {"compound_id": 3247698, "pref_name": "4-(BUTYLAMINO)PHENOL", "inchikey": "VAMBUGIXOVLJEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H15NO/c1-2-3-8-11-9-4-6-10(12)7-5-9/h4-7,11-12H,2-3,8H2,1H3", "smiles": "CCCCNc1ccc(O)cc1"}, {"compound_id": 3455626, "pref_name": "2-(3-CHLORO-2-FLUORO-4-(TRIFLUOROMETHOXY)PHENYL)-5-(2,6-DIFLUOROPHENYL)-1,2,4-THIADIAZOL-3(2H)-ONE", "inchikey": "CXQLONCGCKVZPV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H5ClF6N2O2S/c16-11-9(26-15(20,21)22)5-4-8(12(11)19)24-14(25)23-13(27-24)10-6(17)2-1-3-7(10)18/h1-5H", "smiles": "Fc1cccc(F)c1C2=NC(=O)N(S2)c3ccc(OC(F)(F)F)c(Cl)c3F"}, {"compound_id": 3454411, "pref_name": "(S)-2-CYANO-N-((S)-1-(2,4-DICHLOROPHENYL)ETHYL)-3,3-DIMETHYLBUTANAMIDE", "inchikey": "YEJGPFZQLRMXOI-CABZTGNLSA-N", "inchi": "InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12-/m0/s1", "smiles": "C[C@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)cc1Cl"}, {"compound_id": 3226503, "pref_name": "13-(1-HYDROXYPROPYL)-1,4,5,6,7,8,9,10,11,13,14,16A-DODECAHYDROPYRIDO[2,1-D][1,5,9]TRIAZACYCLOTRIDECIN-2-OL (PALUSTRINE)", "inchikey": "YBZUGUWOQLUNKD-PMPSAXMXSA-N", "inchi": "InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1", "smiles": "CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O"}, {"compound_id": 3208390, "pref_name": "DISODIUM 5-ACETAMIDO-2-[2-(4-ISOTHIOCYANATO-2-SULPHONATOPHENYL)VINYL]BENZENESULPHONATE", "inchikey": "NPAWAMRXPHRVQY-WTVBWJGASA-L", "inchi": "InChI=1/C17H14N2O7S3.2Na/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23;;/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=C(NC1=CC=C(C=CC2=CC=C(N=C=S)C=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-])C"}, {"compound_id": 3206405, "pref_name": "(R)-ALPHA-METHYLBENZENEBUTANOL", "inchikey": "ZFVFQRLBTBBQSK-SNVBAGLBSA-N", "inchi": "InChI=1S/C11H16O/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-4,7-8,10,12H,5-6,9H2,1H3/t10-/m0/s1", "smiles": "CC(O)CCCc1ccccc1"}, {"compound_id": 3432112, "pref_name": "SID14725803 ", "inchikey": "MAUKRAODYPUHJG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H11NO5/c1-2-17-10(14)7-18-13-11(15)8-5-3-4-6-9(8)12(13)16/h3-6H,2,7H2,1H3", "smiles": "CCOC(=O)CON1C(=O)c2ccccc2C1=O"}, {"compound_id": 3250196, "pref_name": "METHYL 3-METHYL-4-NITROBENZOATE", "inchikey": "IEFONJKJLZFGKQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9NO4/c1-6-5-7(9(11)14-2)3-4-8(6)10(12)13/h3-5H,1-2H3", "smiles": "COC(=O)c1ccc(c(C)c1)[N+]([O-])=O"}, {"compound_id": 3430749, "pref_name": "2-{4-[(DIMETHYLAMINO)METHYL]BENZYL}-5,6-DIMETHOXY-2,3-DIHYDROINDEN-1-ONE ", "inchikey": "RMGYGPYRGJIRPW-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H25NO3/c1-22(2)13-15-7-5-14(6-8-15)9-17-10-16-11-19(24-3)20(25-4)12-18(16)21(17)23/h5-8,11-12,17H,9-10,13H2,1-4H3", "smiles": "COc1cc2CC(Cc3ccc(CN(C)C)cc3)C(=O)c2cc1OC"}, {"compound_id": 2319385, "pref_name": "CARBETAPENTANE CITRATE", "inchikey": "AKJDEXBCRLOVTH-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)", "smiles": "CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": 3245821, "pref_name": "JWH-167", "inchikey": "AMCPOEOUXQWESI-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H23NO/c1-2-3-9-14-22-16-19(18-12-7-8-13-20(18)22)21(23)15-17-10-5-4-6-11-17/h4-8,10-13,16H,2-3,9,14-15H2,1H3", "smiles": "CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3"}, {"compound_id": 2126827, "pref_name": "GDC-0917", "inchikey": "HSHPBORBOJIXSQ-HARLFGEKSA-N", "inchi": "InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ncco2)nc1-c1ccccc1)C1CCCCC1"}, {"compound_id": 2127785, "pref_name": "PF-05175157", "inchikey": "BDXXSFOJPYSYOC-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)", "smiles": "Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1"}, {"compound_id": 3257419, "pref_name": "TELBIVUDINE", "inchikey": "IQFYYKKMVGJFEH-CSMHCCOUSA-N", "inchi": "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1", "smiles": "Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O"}, {"compound_id": 2324201, "pref_name": "TETOMILAST", "inchikey": "XDBHURGONHZNJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)", "smiles": "CCOc1ccc(-c2nc(-c3cccc(C(=O)O)n3)cs2)cc1OCC"}, {"compound_id": 3440311, "pref_name": "2-(DIPHOSPHONOMETHYLAMINO)NICOTINIC ACID", "inchikey": "YXHVQDSUEOEDIU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10N2O8P2/c10-6(11)4-2-1-3-8-5(4)9-7(18(12,13)14)19(15,16)17/h1-3,7H,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17)", "smiles": "OC(=O)c1cccnc1NC(P(=O)(O)O)P(=O)(O)O"}, {"compound_id": 3431139, "pref_name": "1-(3-OXO-1,3-DIHYDROISOBENZOFURAN-5-YL)-3-M-TOLYLTHIOUREA ", "inchikey": "AJJGEERXDGDQEB-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H14N2O2S/c1-10-3-2-4-12(7-10)17-16(21)18-13-6-5-11-9-20-15(19)14(11)8-13/h2-8H,9H2,1H3,(H2,17,18,21)", "smiles": "Cc1cccc(NC(=S)Nc2ccc3COC(=O)c3c2)c1"}, {"compound_id": 3243456, "pref_name": "BIS(2-BUTOXYETHYL) DECANEDIOATE", "inchikey": "KZBSIGKPGIZQJQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H42O6/c1-3-5-15-25-17-19-27-21(23)13-11-9-7-8-10-12-14-22(24)28-20-18-26-16-6-4-2/h3-20H2,1-2H3", "smiles": "CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC"}, {"compound_id": 3446863, "pref_name": "4-(4-TRIFLUOROMETHYLPHENYL)-3-PROPARGYLTHIO-4H-1,2,4-TRIAZOLE", "inchikey": "XKUAUCLZHWHUIN-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H8F3N3S/c1-2-7-19-11-17-16-8-18(11)10-5-3-9(4-6-10)12(13,14)15/h1,3-6,8H,7H2", "smiles": "FC(F)(F)c1ccc(cc1)n2cnnc2SCC#C"}, {"compound_id": 3260756, "pref_name": "HEXANE, 1-METHOXY-", "inchikey": "ICBJCVRQDSQPGI-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3", "smiles": "CCCCCCOC"}, {"compound_id": 3220042, "pref_name": "1-(4-TERT-BUTYLPHENYL)-3-(4-METHOXYPHENYL)PROPANE-1,3-DIONE", "inchikey": "XNEFYCZVKIDDMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3", "smiles": "COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)C(C)(C)C"}, {"compound_id": 3428786, "pref_name": "(E)-1,1,1-TRIFLUORODEC-3-EN-2-ONE ", "inchikey": "GBZCFQFQXMJNSG-BQYQJAHWSA-N", "inchi": "InChI=1S/C10H15F3O/c1-2-3-4-5-6-7-8-9(14)10(11,12)13/h7-8H,2-6H2,1H3/b8-7+", "smiles": "CCCCCC\\C=C\\C(=O)C(F)(F)F"}, {"compound_id": 2127318, "pref_name": "MELATONIN", "inchikey": "DRLFMBDRBRZALE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)", "smiles": "COc1ccc2[nH]cc(CCNC(C)=O)c2c1"}, {"compound_id": 3237005, "pref_name": "DIMOXYSTROBIN", "inchikey": "WXUZAHCNPWONDH-DYTRJAOYSA-N", "inchi": "InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+", "smiles": "CNC(=O)C(=N\\OC)\\C1=CC=CC=C1COC1=C(C)C=CC(C)=C1"}, {"compound_id": 3207414, "pref_name": "P-CRESOL SULFATE", "inchikey": "WGNAKZGUSRVWRH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)", "smiles": "CC1=CC=C(OS(O)(=O)=O)C=C1"}, {"compound_id": 3247341, "pref_name": "2-(CHLOROMETHYL)-6,6-DIMETHYLBICYCLO[3.1.1]HEPT-2-ENE", "inchikey": "HJMBBNXCSKYLPS-UHFFFAOYSA-N", "inchi": "InChI=1/C10H15Cl/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9H,4-6H2,1-2H3", "smiles": "ClCC1=CCC2CC1C2(C)C"}, {"compound_id": 3240704, "pref_name": "BENZENESULFONYL ISOCYANATE, 2-(TRIFLUOROMETHYL)-", "inchikey": "QQYWUZHDPAYMOO-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H4F3NO3S/c9-8(10,11)6-3-1-2-4-7(6)16(14,15)12-5-13/h1-4H", "smiles": "FC(F)(F)c1ccccc1S(=O)(=O)N=C=O"}, {"compound_id": 3258005, "pref_name": "HEXYL ISOTRIDECYL PHTHALATE", "inchikey": "KFKFOSIUAMETNI-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H44O4/c1-4-5-6-16-21-30-26(28)24-19-14-15-20-25(24)27(29)31-22-17-12-10-8-7-9-11-13-18-23(2)3/h14-15,19-20,23H,4-13,16-18,21-22H2,1-3H3", "smiles": "CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC(C)C"}, {"compound_id": 3445581, "pref_name": "(4-CYCLOHEXYL-PHENYL)-MORPHOLIN-4-YL-METHANETHIONE", "inchikey": "XDGWWWTVWHJTPL-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H23NOS/c20-17(18-10-12-19-13-11-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-9,14H,1-5,10-13H2", "smiles": "S=C(N1CCOCC1)c2ccc(cc2)C3CCCCC3"}, {"compound_id": 3196806, "pref_name": "AMMONIUM HEXAFLUOROSILICATE", "inchikey": "ITHIMUMYFVCXSL-UHFFFAOYSA-P", "inchi": "InChI=1/F6Si.2H3N/c1-7(2,3,4,5)6;;/h;2*1H3/q-2;;/p+2", "smiles": "[NH4+].[NH4+].F[Si-2](F)(F)(F)(F)F"}, {"compound_id": 3243430, "pref_name": "1-UNDECANOL, 2-HEPTYL-", "inchikey": "YEGNTQBFSQBGJT-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O/c1-3-5-7-9-10-12-14-16-18(17-19)15-13-11-8-6-4-2/h18-19H,3-17H2,1-2H3", "smiles": "CCCCCCCCCC(CO)CCCCCCC"}, {"compound_id": 3460236, "pref_name": "METHYL 11-(3-AMINOPROPYLAMINO)-5-METHYL-6A,10A-DIHYDRO-5H-INDOLO[2,3-B]QUINOLINE-9-CARBOXYLATE", "inchikey": "ORBZJWPBIYQQMP-UZWMFBFFSA-N", "inchi": "InChI=1S/C31H35N7/c1-3-5-7-10-20-32-25-18-19-29-28(21-25)33-30(13-6-4-2)38(29)22-23-14-16-24(17-15-23)26-11-8-9-12-27(26)31-34-36-37-35-31/h8-9,11-12,14-21H,3-7,10,13,22H2,1-2H3,(H,34,35,36,37)/b32-20+", "smiles": "CCCCC\\C=N\\c1ccc2c(c1)nc(CCCC)n2Cc3ccc(cc3)c4ccccc4c5nnn[nH]5"}, {"compound_id": 3438203, "pref_name": "2-((1-PHENYL-3-(THIOPHEN-2-YL)-1H-PYRAZOL-4-YL)METHYLENE)HYDRAZINECARBOTHIOAMIDE", "inchikey": "QBKKUSGHAYXOHD-MFOYZWKCSA-N", "inchi": "InChI=1S/C15H13N5S2/c16-15(21)18-17-9-11-10-20(12-5-2-1-3-6-12)19-14(11)13-7-4-8-22-13/h1-10H,(H3,16,18,21)/b17-9-", "smiles": "NC(=S)N\\N=C/c1cn(nc1c2cccs2)c3ccccc3"}, {"compound_id": 3245223, "pref_name": "2-(3,4-DIHYDROXYPHENYL)-3-(\u00df-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-1-BENZOPYRYLIUM CHLORIDE", "inchikey": "KTSQCNPAUTWUSO-UBNZBFALSA-M", "inchi": "InChI=1/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H", "smiles": "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O"}, {"compound_id": 3440111, "pref_name": "2-(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-(3-NITROPHENYL)-3-HYDROQUINAZOLIN-4-ONE", "inchikey": "ZVHZQWYEBXUWBQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C36H23Cl2N5O4/c37-29-13-4-1-10-25(29)33-39-31-15-6-3-12-27(31)35(44)41(33)19-18-22-16-17-32-28(20-22)36(45)42(23-8-7-9-24(21-23)43(46)47)34(40-32)26-11-2-5-14-30(26)38/h1-17,20-21H,18-19H2", "smiles": "[O-][N+](=O)c1cccc(c1)N2C(=O)c3cc(CCN4C(=O)c5ccccc5N=C4c6ccccc6Cl)ccc3N=C2c7ccccc7Cl"}, {"compound_id": 3215324, "pref_name": "DIPROPYL PEROXYDICARBONATE", "inchikey": "YPVDWEHVCUBACK-UHFFFAOYSA-N", "inchi": "InChI=1/C8H14O6/c1-3-5-11-7(9)13-14-8(10)12-6-4-2/h3-6H2,1-2H3", "smiles": "O=C(OOC(=O)OCCC)OCCC"}, {"compound_id": 2322209, "pref_name": "XENON XE 133", "inchikey": "FHNFHKCVQCLJFQ-NJFSPNSNSA-N", "inchi": "InChI=1S/Xe/i1+2", "smiles": "[133Xe]"}, {"compound_id": 3219729, "pref_name": "BAYER 34042", "inchikey": "VVWUVTCRNUHSNB-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H18NO2PS2/c1-5-13-15(16,12-3)14-10-6-7-11(17-4)9(2)8-10/h6-8H,5H2,1-4H3,(H,12,16)", "smiles": "CCO[P](=S)(NC)Oc1ccc(SC)c(C)c1"}, {"compound_id": 3452061, "pref_name": "2-AMINO-4-(FURAN-2-YL)-7-METHYL-5-OXO-4H, 5H-PYRANO[4,3-B]PYRAN-3-CARBONITRILE", "inchikey": "OJKXNTQVANCZFL-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H10N2O4/c1-7-5-10-12(14(17)19-7)11(9-3-2-4-18-9)8(6-15)13(16)20-10/h2-5,11H,16H2,1H3", "smiles": "CC1=CC2=C(C(C(=C(N)O2)C#N)c3occc3)C(=O)O1"}, {"compound_id": 3258249, "pref_name": "1-[2-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-M-TOLYL]ETHYLAMINO]ETHYL]PYRIDINIUM HYDROGEN SULPHATE", "inchikey": "CETWZRFHWSAAFL-UHFFFAOYSA-M", "inchi": "InChI=1/C22H22Cl2N5O2.H2O4S.H2/c1-3-28(12-11-27-9-5-4-6-10-27)17-7-8-21(16(2)13-17)25-26-22-19(23)14-18(29(30)31)15-20(22)24;1-5(2,3)4;/h4-10,13-15H,3,11-12H2,1-2H3;(H2,1,2,3,4);1H/q+1;;+1/p-2", "smiles": "[H+].[O-]S([O-])(=O)=O.[O-][N+](=O)c3cc(Cl)c(N=Nc1ccc(cc1C)N(CC[n+]2ccccc2)CC)c(Cl)c3"}, {"compound_id": 2123397, "pref_name": "CHLOPHEDIANOL HYDROCHLORIDE", "inchikey": "XYGSFNHCFFAJPO-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H20ClNO.ClH/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18;/h3-11,20H,12-13H2,1-2H3;1H", "smiles": "CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl.Cl"}, {"compound_id": 3202914, "pref_name": "CYCLOOCTYLMETHYLAMINE", "inchikey": "GQOIKWAYFXTZOK-UHFFFAOYSA-N", "inchi": "InChI=1/C9H19N/c10-8-9-6-4-2-1-3-5-7-9/h9H,1-8,10H2", "smiles": "NCC1CCCCCCC1"}, {"compound_id": 3431590, "pref_name": "TERRESTRIBISAMIDE", "inchikey": "CHEMZHJQHCVLFI-MKICQXMISA-N", "inchi": "InChI=1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)/b11-7+,12-8+", "smiles": "COc1cc(\\C=C\\C(=O)NCCCCNC(=O)\\C=C\\c2ccc(O)c(OC)c2)ccc1O"}, {"compound_id": 3260853, "pref_name": "CIMOXATONE", "inchikey": "MVVJINIUPYKZHR-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3", "smiles": "N#CC1=CC=CC(=C1)COC2=CC=C(C=C2)N3C(=O)OC(COC)C3"}, {"compound_id": 3203643, "pref_name": "(2S,3S,4S,5R)-3,4,5-TRIHYDROXY-6-[4-[2-(4-HYDROXYPHENYL)PROPAN-2-YL]PHENOXY]OXANE-2-CARBOXYLIC ACID", "inchikey": "KHZOXXYQSBJDHB-BCHVZBRRSA-N", "inchi": "InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20?/m0/s1", "smiles": "CC(C)(c1ccc(cc1)O)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O"}, {"compound_id": 3256333, "pref_name": "2,2-DIBUTYL-1,3,2-DIOXASTANNOLANE", "inchikey": "STWBEJNHFFEKHC-UHFFFAOYSA-N", "inchi": "InChI=1/2C4H9.C2H4O2.Sn/c2*1-3-4-2;3-1-2-4;/h2*1,3-4H2,2H3;1-2H2;/q;;-2;+2/rC10H22O2Sn/c1-3-5-9-13(10-6-4-2)11-7-8-12-13/h3-10H2,1-2H3", "smiles": "O1CCO[Sn]1(CCCC)CCCC"}, {"compound_id": 3258686, "pref_name": "1-ISOPROPYL-4-METHYLBICYCLO[3.1.0]HEXAN-3-ONE", "inchikey": "USMNOWBWPHYOEA-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3", "smiles": "CC(C)C12CC1C(C)C(=O)C2"}, {"compound_id": 3453739, "pref_name": "1-[6-CHLORO-2-(PROPYLTHIO)BENZOTHIAZOL-5-YL]-3-METHYL-4-DIFLUOROMETHYL-1H-1,2,4-TRIAZOL-5(4H)-ONE", "inchikey": "VZRPQDQXRPULCG-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H13ClF2N4OS2/c1-3-4-23-13-18-9-6-10(8(15)5-11(9)24-13)21-14(22)20(12(16)17)7(2)19-21/h5-6,12H,3-4H2,1-2H3", "smiles": "CCCSc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(Cl)cc2s1"}, {"compound_id": 3199085, "pref_name": "4-HYDROXY-1,3-(2H)-BENZOXATHIOL-2-ONE", "inchikey": "NPSJCZBBMWLOLH-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H4O3S/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3,8H", "smiles": "Oc1cccc2OC(=O)Sc12"}, {"compound_id": 3433375, "pref_name": "(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL BENZOATE", "inchikey": "ARPHSOKBVBSWIL-XYKWDMIJSA-N", "inchi": "InChI=1S/C48H66O12/c1-9-27(2)42-30(5)20-21-47(60-42)25-36-23-35(59-47)19-18-29(4)41(57-39-24-38(53-8)43(32(7)55-39)58-45(50)33-15-11-10-12-16-33)28(3)14-13-17-34-26-54-44-40(49)31(6)22-37(46(51)56-36)48(34,44)52/h10-18,22,27-28,30,32,35-44,49,52H,9,19-21,23-26H2,1-8H3/b14-13+,29-18+,34-17+/t27?,28-,30-,32-,35+,36-,37-,38-,39-,40+,41-,42+,43-,44+,47+,48+/m0/s1", "smiles": "CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(/C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)c5ccccc5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2"}, {"compound_id": 3243460, "pref_name": "UNDECYL ACETATE", "inchikey": "CKQGCFFDQIFZFA-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3", "smiles": "CCCCCCCCCCCOC(=O)C"}, {"compound_id": 3437676, "pref_name": "1-[2-(4-ETHOXYCARBONYLPIPERAZINE-1-YL)ACETYL]-3-METHYL-2,6-DIPHENYLPIPERIDIN-4-ONE", "inchikey": "MICCTJUONZXGJJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C27H33N3O4/c1-3-34-27(33)29-16-14-28(15-17-29)19-25(32)30-23(21-10-6-4-7-11-21)18-24(31)20(2)26(30)22-12-8-5-9-13-22/h4-13,20,23,26H,3,14-19H2,1-2H3", "smiles": "CCOC(=O)N1CCN(CC(=O)N2C(CC(=O)C(C)C2c3ccccc3)c4ccccc4)CC1"}, {"compound_id": 3220209, "pref_name": "TRAMADOL MET 10 -343", "inchikey": "NGLQSZJCGVZEOA-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H25NO5S/c1-17(2)12-14-7-4-5-10-16(14,22-23(18,19)20)13-8-6-9-15(11-13)21-3/h6,8-9,11,14H,4-5,7,10,12H2,1-3H3,(H,18,19,20)", "smiles": "C1(C(CN(C)C)CCCC1)(OS(=O)(O)=O)c2cc(OC)ccc2"}, {"compound_id": 3256747, "pref_name": "4,4'-SULFONYLBISACETANILIDE", "inchikey": "AMTPYFGPPVFBBI-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H16N2O4S/c1-11(19)17-13-3-7-15(8-4-13)23(21,22)16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)", "smiles": "CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(NC(=O)C)cc1"}, {"compound_id": 3247990, "pref_name": "ACETIC ACID, PHENOXY-, 2-HYDROXYETHYL ESTER", "inchikey": "ZHOYGDJJZRTPRS-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12O4/c11-6-7-13-10(12)8-14-9-4-2-1-3-5-9/h1-5,11H,6-8H2", "smiles": "OCCOC(=O)COc1ccccc1"}, {"compound_id": 3213797, "pref_name": "3-CHLOROBENZOIC ACID", "inchikey": "LULAYUGMBFYYEX-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)", "smiles": "C1=CC(=CC(=C1)Cl)C(=O)O"}, {"compound_id": 3210302, "pref_name": "OCTAHYDRO-5,5(OR 8,8)-DIMETHYLNAPHTHALENE-2-CARBONITRILE", "inchikey": "JUUZDVBXYRAYLD-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H19N/c1-13(2)7-3-4-11-8-10(9-14)5-6-12(11)13/h4,10,12H,3,5-8H2,1-2H3", "smiles": "CC1(C)CCC=C2CC(CCC12)C#N"}, {"compound_id": 3251799, "pref_name": "BUTANAMIDE, N-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-OXO-", "inchikey": "DUWWHGPELOTTOE-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-5-8(13)10(17-2)6-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)", "smiles": "COc1cc(OC)c(Cl)cc1NC(=O)CC(=O)C"}, {"compound_id": 3221487, "pref_name": "DIMETHYL (2-OXOPROPYL)PHOSPHONATE", "inchikey": "UOWIYNWMROWVDG-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H11O4P/c1-5(6)4-10(7,8-2)9-3/h4H2,1-3H3", "smiles": "COP(=O)(CC(=O)C)OC"}, {"compound_id": 3218433, "pref_name": "BUTYL-GLUTATHIONE", "inchikey": "YGCGHOZSELIPKD-UWVGGRQHSA-N", "inchi": "InChI=1S/C14H25N3O6S/c1-2-3-6-24-8-10(13(21)16-7-12(19)20)17-11(18)5-4-9(15)14(22)23/h9-10H,2-8,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t9-,10-/m0/s1", "smiles": "CCCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O"}, {"compound_id": 3436471, "pref_name": "2-{3-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]PROPOXY}BENZAMIDE", "inchikey": "KSJWMIMWYKRYCP-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H27N3O3/c1-26-20-10-5-3-8-18(20)24-14-12-23(13-15-24)11-6-16-27-19-9-4-2-7-17(19)21(22)25/h2-5,7-10H,6,11-16H2,1H3,(H2,22,25)", "smiles": "COc1ccccc1N2CCN(CCCOc3ccccc3C(=O)N)CC2"}, {"compound_id": 3240504, "pref_name": "1-PROPENE-1,2,3-TRICARBOXYLIC ACID, MONOETHYL ESTER", "inchikey": "GQOFBVPWVCINHF-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O6/c1-2-14-7(11)4-5(8(12)13)3-6(9)10/h3H,2,4H2,1H3,(H,9,10)(H,12,13)", "smiles": "CCOC(=O)CC(=CC([O-])=O)C([O-])=O"}, {"compound_id": 3226924, "pref_name": "1,3-DIMETHYL-4,6-BIS(VINYLSULPHONYL)BENZENE", "inchikey": "BGZJIFCQZFIYJP-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H14O4S2/c1-5-17(13,14)11-8-12(18(15,16)6-2)10(4)7-9(11)3/h5-8H,1-2H2,3-4H3", "smiles": "Cc1cc(C)c(cc1S(=O)(=O)C=C)S(=O)(=O)C=C"}, {"compound_id": 3257971, "pref_name": "3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCLOHEX-1-ENYL)NONA-2,4,7-TRIENE-1,6-DIOL", "inchikey": "FRMVBNPEOHCJAG-UHFFFAOYSA-N", "inchi": "InChI=1/C20H32O2/c1-15(12-14-21)8-11-19(22)17(3)9-10-18-16(2)7-6-13-20(18,4)5/h8-9,11-12,19,21-22H,6-7,10,13-14H2,1-5H3", "smiles": "OCC=C(C=CC(O)C(=CCC1=C(C)CCCC1(C)C)C)C"}, {"compound_id": 3204184, "pref_name": "4-NITROPHENYL N2-[(BENZYLOXY)CARBONYL]-L-ASPARAGINATE", "inchikey": "YLWIFNIVONXXMG-HNNXBMFYSA-N", "inchi": "InChI=1/C18H17N3O7/c19-16(22)10-15(20-18(24)27-11-12-4-2-1-3-5-12)17(23)28-14-8-6-13(7-9-14)21(25)26/h1-9,15H,10-11H2,(H2,19,22)(H,20,24)", "smiles": "O=C(OCC=1C=CC=CC1)NC(C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)N"}, {"compound_id": 3256459, "pref_name": "PROPANENITRILE, 3-[[2-(1-OXOPROPOXY)ETHYL]PHENYLAMINO]-", "inchikey": "PDBRFOXCYVZTAU-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H18N2O2/c1-2-14(17)18-12-11-16(10-6-9-15)13-7-4-3-5-8-13/h3-5,7-8H,2,6,10-12H2,1H3", "smiles": "CCC(=O)OCCN(CCC#N)c1ccccc1"}, {"compound_id": 3253625, "pref_name": "HALAUXIFEN-METHYL [ISO]", "inchikey": "KDHKOPYYWOHESS-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H11Cl2FN2O3/c1-21-13-7(15)4-3-6(11(13)17)9-5-8(18)10(16)12(19-9)14(20)22-2/h3-5H,1-2H3,(H2,18,19)", "smiles": "COC(=O)C1=C(Cl)C(N)=CC(=N1)C1=C(F)C(OC)=C(Cl)C=C1"}, {"compound_id": 3239286, "pref_name": "2-CHLORO-3-OXOPENTYL ACETATE", "inchikey": "LQKQGYIKTRJVJF-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H11ClO3/c1-5(9)7(8)3-4-11-6(2)10/h7H,3-4H2,1-2H3", "smiles": "CC(=O)OCCC(Cl)C(C)=O"}, {"compound_id": 3440029, "pref_name": "DIETHYL 5-[2-(4-HYDROXYPHENYL)ETHENYL]-3-METHYL-1H-PYRROLE-2,4-DICARBOXYLATE", "inchikey": "ULOXJWGGRXRUPZ-DHZHZOJOSA-N", "inchi": "InChI=1S/C19H21NO5/c1-4-24-18(22)16-12(3)17(19(23)25-5-2)20-15(16)11-8-13-6-9-14(21)10-7-13/h6-11,20-21H,4-5H2,1-3H3/b11-8+", "smiles": "CCOC(=O)c1[nH]c(\\C=C\\c2ccc(O)cc2)c(C(=O)OCC)c1C"}, {"compound_id": 3446023, "pref_name": "(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-BIS(ACETYLOXY)-1-HYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-9,11-BIS[(METHANETHIOYL)OXY]-10,14,17,17-TETRAMETHYL-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE", "inchikey": "SDVIBARDXQKRBV-QHMSQREUSA-N", "inchi": "InChI=1S/C49H53NO14S2/c1-27-33(62-45(56)38(53)37(30-16-10-7-11-17-30)50-43(54)31-18-12-8-13-19-31)23-49(57)42(63-44(55)32-20-14-9-15-21-32)40-47(6,34(59-25-65)22-35-48(40,24-58-35)64-29(3)52)41(60-26-66)39(61-28(2)51)36(27)46(49,4)5/h7-21,25-26,33-35,37-42,53,57H,22-24H2,1-6H3,(H,50,54)/t33-,34-,35+,37-,38+,39+,40-,41-,42-,47+,48-,49+/m0/s1", "smiles": "CC(=O)O[C@H]1[C@H](OC=S)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC=S"}, {"compound_id": 3456661, "pref_name": "3-(3,4-DIMETHYLPHENYLTHIO)-1,1,1-TRIFLUOROPROPAN-2-ONE", "inchikey": "ZFGSGJXCHVBEHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H11F3OS/c1-7-3-4-9(5-8(7)2)16-6-10(15)11(12,13)14/h3-5H,6H2,1-2H3", "smiles": "Cc1ccc(SCC(=O)C(F)(F)F)cc1C"}, {"compound_id": 3192886, "pref_name": "ETHYL 3-AMINO-2-CYANOPROP-2-ENOATE", "inchikey": "LJFFRQTXGJMKDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H8N2O2/c1-2-10-6(9)5(3-7)4-8/h3H,2,7H2,1H3", "smiles": "CCOC(=O)C(=CN)C#N"}, {"compound_id": 3455714, "pref_name": "3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(4-CYANO-2-METHYL-6-(2-METHYL-1-(S-METHYL-N-NITROSULFONIMIDOYL)PROPAN-2-YLCARBAMOYL)PHENYL)-1H-PYRAZOLE-5-CARBOXAMIDE", "inchikey": "UNGDYIIVZRMKMA-UHFFFAOYSA-N", "inchi": "InChI=1S/C23H22BrClN8O5S/c1-13-8-14(11-26)9-15(21(34)29-23(2,3)12-39(4,38)31-33(36)37)19(13)28-22(35)17-10-18(24)30-32(17)20-16(25)6-5-7-27-20/h5-10H,12H2,1-4H3,(H,28,35)(H,29,34)", "smiles": "Cc1cc(cc(C(=O)NC(C)(C)CS(=O)(=N[N+](=O)[O-])C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)C#N"}, {"compound_id": 3201639, "pref_name": "BENZOTHIAZOLE, 2-[(2,4-DINITROPHENYL)THIO]-", "inchikey": "RCPUUVXIUIWMEE-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H7N3O4S2/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H", "smiles": "[O-][N+](=O)c1cc(c(Sc2nc3c(s2)cccc3)cc1)[N+](=O)[O-]"}, {"compound_id": 3456390, "pref_name": "DESEPOXYCEDRELONE", "inchikey": "DZMWPEANVDHRJQ-CILJJMGQSA-N", "inchi": "InChI=1S/C26H30O4/c1-23(2)19(27)9-12-25(4)18-8-11-24(3)16(15-10-13-30-14-15)6-7-17(24)26(18,5)22(29)20(28)21(23)25/h7,9-10,12-14,16,18,28H,6,8,11H2,1-5H3/t16-,18+,24-,25+,26-/m0/s1", "smiles": "CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@]3(C)C(=O)C(=C12)O)c5cocc5"}, {"compound_id": 3446413, "pref_name": "2,4-DICHLORO-3,7-DIMETHYL-1,8-NAPHTHYRIDINE", "inchikey": "BBYGQECTQFLBSU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8Cl2N2/c1-5-3-4-7-8(11)6(2)9(12)14-10(7)13-5/h3-4H,1-2H3", "smiles": "Cc1ccc2c(Cl)c(C)c(Cl)nc2n1"}, {"compound_id": 3242240, "pref_name": "SALVIN", "inchikey": "QRYRORQUOLYVBU-VBKZILBWSA-N", "inchi": "InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1", "smiles": "CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2c(O)c1O"}, {"compound_id": 3210268, "pref_name": "SODIUM M-[5-(3-ETHYL-4-OXO-2-THIOXO-5-THIAZOLIDINYLIDENE)-4-METHYL-2-THIOXO-1,3,4-THIADIAZOLIDIN-3-YL]BENZENESULPHONATE", "inchikey": "MFPZOMKINXNKNJ-UHFFFAOYSA-M", "inchi": "InChI=1/C14H13N3O4S5.Na/c1-3-16-11(18)10(24-13(16)22)12-15(2)17(14(23)25-12)8-5-4-6-9(7-8)26(19,20)21;/h4-7H,3H2,1-2H3,(H,19,20,21);/q;+1/p-1", "smiles": "[Na+].O=C1C(SC(=S)N1CC)=C2SC(=S)N(C3=CC=CC(=C3)S(=O)(=O)[O-])N2C"}, {"compound_id": 3245889, "pref_name": "DIAZIDOMETHYLPHENYLSILANE", "inchikey": "LMLYMGCUQYVGSJ-UHFFFAOYSA-N", "inchi": "InChI=1/C7H8N6Si/c8-12-10-7(11-13-9)14-6-4-2-1-3-5-6/h1-5,7H,14H2", "smiles": "[N-]=[N+]=NC(N=[N+]=[N-])[SiH2]C=1C=CC=CC1"}, {"compound_id": 3229783, "pref_name": "(4-METHOXY[1,1'-BIPHENYL]-3-YL)HYDRAZINE", "inchikey": "RBLBZXMXQHOMHZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H14N2O/c1-16-13-8-7-11(9-12(13)15-14)10-5-3-2-4-6-10/h2-9,15H,14H2,1H3", "smiles": "COc1ccc(cc1NN)-c1ccccc1"}, {"compound_id": 2326298, "pref_name": "ASCIMINIB HYDROCHLORIDE", "inchikey": "HGCOOPLEWPBLOY-PFEQFJNWSA-N", "inchi": "InChI=1S/C20H18ClF2N5O3.ClH/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28;/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30);1H/t14-;/m1./s1", "smiles": "Cl.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1"}, {"compound_id": 3225551, "pref_name": "16-HYDROXYDEHYDROEPIANDROSTERONE", "inchikey": "QQIVKFZWLZJXJT-DNKQKWOHSA-N", "inchi": "InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1", "smiles": "CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)O"}, {"compound_id": 3251266, "pref_name": "GLYCINE, N-[3-AMINO-4-[[7-[[4-[[4-[[7-[[2-AMINO-4-[(CARBOXYMETHYL)AMINO]PHENYL]AZO]-1-HYDROXY-3-SULFO-2-NAPHTHALENYL]AZO]PHENYL]AMINO]-2-SULFOPHENYL]AZO]-8-HYDROXY-6-SULFO-2-NAPHTHALENYL]AZO]PHENYL]-, TRISODIUM SALT", "inchikey": "CQTAQKVHXKHTGX-UHFFFAOYSA-K", "inchi": "InChI=1/C48H39N13O15S3.3Na/c49-35-19-28(51-22-43(62)63)9-12-37(35)57-55-31-3-1-24-15-41(78(71,72)73)45(47(66)33(24)17-31)60-54-27-7-5-26(6-8-27)53-30-11-14-39(40(21-30)77(68,69)70)59-61-46-42(79(74,75)76)16-25-2-4-32(18-34(25)48(46)67)56-58-38-13-10-29(20-36(38)50)52-23-44(64)65;;;/h1-21,51-53,66-67H,22-23,49-50H2,(H,62,63)(H,64,65)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;/q;3*+1/p-3", "smiles": "[Na+].[Na+].[Na+].O=C([O-])CNC1=CC=C(N=NC2=CC=C3C=C(C(N=NC4=CC=C(C=C4)NC5=CC=C(N=NC6=C(O)C7=CC(N=NC8=CC=C(C=C8N)NCC(=O)[O-])=CC=C7C=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O)=C(O)C3=C2)S(=O)(=O)[O-])C(N)=C1"}, {"compound_id": 3242383, "pref_name": "[4-[[4-(DIETHYLAMINO)-2-METHYLPHENYL]AZO]PHENACYL]TRIMETHYLAMMONIUM CHLORIDE", "inchikey": "DKBLEALIIXWHPE-UHFFFAOYSA-M", "inchi": "InChI=1/C22H31N4O.ClH/c1-7-25(8-2)20-13-14-21(17(3)15-20)24-23-19-11-9-18(10-12-19)22(27)16-26(4,5)6;/h9-15H,7-8,16H2,1-6H3;1H/q+1;/p-1", "smiles": "[Cl-].O=C(C1=CC=C(N=NC2=CC=C(C=C2C)N(CC)CC)C=C1)C[N+](C)(C)C"}, {"compound_id": 3196743, "pref_name": "GLIOTOXIN", "inchikey": "FIVPIPIDMRVLAY-RBJBARPLSA-N", "inchi": "InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1", "smiles": "CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O"}, {"compound_id": 2323914, "pref_name": "OXYMETAZOLINE", "inchikey": "WYWIFABBXFUGLM-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)", "smiles": "Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1"}, {"compound_id": 3232861, "pref_name": "TILLANTIN-S", "inchikey": "VIJONEIFBHPTPR-UHFFFAOYSA-N", "inchi": "InChI=1S/2C3H7O.2Hg.O3Si/c2*1-3-4-2;;;1-4(2)3/h2*1,3H2,2H3;;;/q;;2*+1;-2", "smiles": "COCC[Hg]O[Si](=O)O[Hg]CCOC"}, {"compound_id": 3229868, "pref_name": "1-BUTYLIMIDAZOLIDINE-2,4-DIONE", "inchikey": "NOHNSECEKFOVGT-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12N2O2/c1-2-3-4-9-5-6(10)8-7(9)11/h2-5H2,1H3,(H,8,10,11)", "smiles": "CCCCN1CC(=O)NC1=O"}, {"compound_id": 2127396, "pref_name": "MK-0893", "inchikey": "DNTVJEMGHBIUMW-IBGZPJMESA-N", "inchi": "InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1", "smiles": "COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1"}, {"compound_id": 3241652, "pref_name": "BUTYLTRICYCLOHEXYLSTANNANE", "inchikey": "VLPGTXIBYJXPOB-UHFFFAOYSA-N", "inchi": "InChI=1/3C6H11.C4H9.Sn/c3*1-2-4-6-5-3-1;1-3-4-2;/h3*1H,2-6H2;1,3-4H2,2H3;/rC22H42Sn/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h20-22H,2-19H2,1H3", "smiles": "CCCC[Sn](C1CCCCC1)(C2CCCCC2)C3CCCCC3"}, {"compound_id": 3457086, "pref_name": "(5-HYDROXY-1,3-DITHIANE-2,2-DIYL)BIS(PHENYLMETHANONE)", "inchikey": "UTZWAPVWNBOADE-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H16O3S2/c19-15-11-22-18(23-12-15,16(20)13-7-3-1-4-8-13)17(21)14-9-5-2-6-10-14/h1-10,15,19H,11-12H2", "smiles": "OC1CSC(SC1)(C(=O)c2ccccc2)C(=O)c3ccccc3"}, {"compound_id": 3197569, "pref_name": "SODIUM SACCHARIN", "inchikey": "WINXNKPZLFISPD-UHFFFAOYSA-M", "inchi": "InChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1", "smiles": "[Na+].O=C1[N-]S(=O)(=O)c2ccccc12"}, {"compound_id": 3452738, "pref_name": "3-(4-(2-PHENOXYETHYL)PIPERAZIN-1-YL)PROPAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "AXIKXRMZZPGADF-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H25N3O.3ClH/c16-7-4-8-17-9-11-18(12-10-17)13-14-19-15-5-2-1-3-6-15;;;/h1-3,5-6H,4,7-14,16H2;3*1H", "smiles": "Cl.Cl.Cl.NCCCN1CCN(CCOc2ccccc2)CC1"}, {"compound_id": 3218989, "pref_name": "ETHANOL, 2-[2-[[4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-1-NAPHTHALENYL]AMINO]ETHOXY]-", "inchikey": "UWVWXCLYUOTGDJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H18BrN5O6/c21-16-11-13(25(28)29)12-19(26(30)31)20(16)24-23-18-6-5-17(22-7-9-32-10-8-27)14-3-1-2-4-15(14)18/h1-6,11-12,22,27H,7-10H2/b24-23+", "smiles": "OCCOCCNc1c2ccccc2c(cc1)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]"}, {"compound_id": 3206345, "pref_name": "4,6-DIAMINO-5-N-FORMAMIDOPYRIMIDINE", "inchikey": "HLGVWDSKISYREV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H11N3O3/c19-15-10-14(11-4-2-1-3-5-11)16-17(15)12-6-8-13(9-7-12)18(20)21/h1-9H,10H2", "smiles": "[O-][N+](=O)c1ccc(cc1)N2N=C(CC2=O)c3ccccc3"}, {"compound_id": 3437830, "pref_name": "2-[(4'-OXO-3'-CHLORO-2'-{P-METHOXYPHENYL}AZETIDIN-1'-YLAMINO)-METHYL]-3-[N-ISONICOTINAMIDE-YL]-QUINAZOLINE-4-ONE", "inchikey": "CLXBDVGUXHOXOW-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H21ClN6O4/c1-36-17-8-6-15(7-9-17)22-21(26)25(35)32(22)28-14-20-29-19-5-3-2-4-18(19)24(34)31(20)30-23(33)16-10-12-27-13-11-16/h2-13,21-22,28H,14H2,1H3,(H,30,33)", "smiles": "COc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5"}, {"compound_id": 3258910, "pref_name": "METHANOL, (1,3,5-TRIAZINE-2,4,6-TRIYLTRIIMINO)TRIS-", "inchikey": "USDJGQLNFPZEON-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N6O3/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15/h13-15H,1-3H2,(H3,7,8,9,10,11,12)", "smiles": "OCNc1nc(NCO)nc(NCO)n1"}, {"compound_id": 3210558, "pref_name": "TROPODIFENE", "inchikey": "WYYRXLABEPJODI-MNZGCLKASA-N", "inchi": "InChI=1S/C25H29NO4/c1-17(27)29-22-12-8-18(9-13-22)14-24(19-6-4-3-5-7-19)25(28)30-23-15-20-10-11-21(16-23)26(20)2/h3-9,12-13,20-21,23-24H,10-11,14-16H2,1-2H3/t20-,21+,23?,24?", "smiles": "CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(Cc3ccc(OC(C)=O)cc3)c4ccccc4"}, {"compound_id": 3429865, "pref_name": "TEPHROSIN", "inchikey": "AQBZCCQCDWNNJQ-AUSIDOKSSA-N", "inchi": "InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1", "smiles": "COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5ccc4C(=O)[C@@]3(O)c2cc1OC"}, {"compound_id": 3226618, "pref_name": "5,6,7,8,8-PENTAMETHYLNON-5-EN-4-ONE", "inchikey": "NVESPKGSUJHQDO-UHFFFAOYSA-N", "inchi": "InChI=1/C14H26O/c1-8-9-13(15)11(3)10(2)12(4)14(5,6)7/h12H,8-9H2,1-7H3", "smiles": "O=C(C(=C(C)C(C)C(C)(C)C)C)CCC"}, {"compound_id": 2323622, "pref_name": "VANILLYL ALCOHOL", "inchikey": "ZENOXNGFMSCLLL-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3", "smiles": "COc1cc(CO)ccc1O"}, {"compound_id": 3212994, "pref_name": "ACETAMIDE, N-ETHYL-N-PHENYL-", "inchikey": "FSSVIYSWRLKICW-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H13NO/c1-3-11(9(2)12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3", "smiles": "CCN(C(=O)C)c1ccccc1"}, {"compound_id": 3228477, "pref_name": "PENTYL BENZOATE", "inchikey": "QKNZNUNCDJZTCH-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3", "smiles": "CCCCCOC(=O)c1ccccc1"}, {"compound_id": 3255054, "pref_name": "3-[2,2-DIMETHYL-1-OXO-3-[(1-OXO-2-PROPENYL)OXY]PROPOXY]-2,2-DIMETHYLPROPYL ACRYLATE", "inchikey": "ICCCRCJXHNMZPJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H24O6/c1-7-12(17)20-9-15(3,4)10-22-14(19)16(5,6)11-21-13(18)8-2/h7-8H,1-2,9-11H2,3-6H3", "smiles": "CC(C)(COC(=O)C=C)COC(=O)C(C)(C)COC(=O)C=C"}, {"compound_id": 3206002, "pref_name": "3-BROMOPROPIOPHENONE", "inchikey": "RTXGOKBYAHABBR-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H9BrO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2", "smiles": "BrCCC(=O)c1ccccc1"}, {"compound_id": 3222496, "pref_name": "(\u00b1)-3,7-DIMETHYLOCT-6-EN-3-YL ACETATE", "inchikey": "WLAIKFKCSAXVJL-UHFFFAOYSA-N", "inchi": "InChI=1/C12H22O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h8H,6-7,9H2,1-5H3", "smiles": "O=C(OC(C)(CC)CCC=C(C)C)C"}, {"compound_id": 3438515, "pref_name": "(S)-N1-(2-(HYDROXYAMINO)-2-OXOETHYL)-N1-ISOPENTYL-N2-(5-PHENYL-1,3,4-THIADIAZOL-2-YL)PYRROLIDINE-1,2-DICARBOXAMIDE", "inchikey": "YFDVURJDIXGCKO-INIZCTEOSA-N", "inchi": "InChI=1S/C21H28N6O4S/c1-14(2)10-12-26(13-17(28)25-31)21(30)27-11-6-9-16(27)18(29)22-20-24-23-19(32-20)15-7-4-3-5-8-15/h3-5,7-8,14,16,31H,6,9-13H2,1-2H3,(H,25,28)(H,22,24,29)/t16-/m0/s1", "smiles": "CC(C)CCN(CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)Nc2nnc(s2)c3ccccc3"}, {"compound_id": 3222921, "pref_name": "5-HEPTYL-1H-1,2,4-TRIAZOL-3-AMINE MONOHYDROCHLORIDE", "inchikey": "PFSHUJFQNYUNLS-UHFFFAOYSA-N", "inchi": "InChI=1/C9H18N4.ClH/c1-2-3-4-5-6-7-8-11-9(10)13-12-8;/h2-7H2,1H3,(H3,10,11,12,13);1H", "smiles": "Cl.N=1N=C(NC1N)CCCCCCC"}, {"compound_id": 3429716, "pref_name": "CINNAMALDEHYDE THIOSEMICARBAZONE", "inchikey": "SHUQFXIRXYXNOZ-JHLWKMQHSA-N", "inchi": "InChI=1S/C10H11N3S/c11-10(14)13-12-8-4-7-9-5-2-1-3-6-9/h1-8H,(H3,11,13,14)/b7-4+,12-8-", "smiles": "NC(=S)N\\N=C/C=C/c1ccccc1"}, {"compound_id": 3261736, "pref_name": "1,3-BIS(2-ETHYLHEXYL)CYCLOHEXANE", "inchikey": "DFIIJEHQGUKXKU-UHFFFAOYSA-N", "inchi": "InChI=1/C22H44/c1-5-9-12-19(7-3)16-21-14-11-15-22(18-21)17-20(8-4)13-10-6-2/h19-22H,5-18H2,1-4H3", "smiles": "CCCCC(CC)CC1CCCC(CC(CC)CCCC)C1"}, {"compound_id": 2319860, "pref_name": "PARGYLINE", "inchikey": "DPWPWRLQFGFJFI-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3", "smiles": "C#CCN(C)Cc1ccccc1"}, {"compound_id": 3216955, "pref_name": "1-NITRO-2,2-BIS(METHYLTHIO)ETHYLENE", "inchikey": "NXGHEDHQXXXTTP-UHFFFAOYSA-N", "inchi": "InChI=1S/C4H7NO2S2/c1-8-4(9-2)3-5(6)7/h3H,1-2H3", "smiles": "CSC(=C[N+](=O)[O-])SC"}, {"compound_id": 3237917, "pref_name": "TETRADECYL 3-[4-(DIETHYLAMINO)-2-ETHOXYPHENYL]-3-(1-ETHYL-2-METHYL-1H-INDOL-3-YL)-1,3-DIHYDRO-1-OXOISOBENZOFURAN-5-CARBOXYLATE", "inchikey": "GURBNRZOMYIYBU-UHFFFAOYSA-N", "inchi": "InChI=1/C46H62N2O5/c1-7-12-13-14-15-16-17-18-19-20-21-24-31-52-44(49)35-27-29-37-40(32-35)46(53-45(37)50,43-34(6)48(10-4)41-26-23-22-25-38(41)43)39-30-28-36(47(8-2)9-3)33-42(39)51-11-5/h22-23,25-30,32-33H,7-21,24,31H2,1-6H3", "smiles": "O=C(OCCCCCCCCCCCCCC)C1=CC=C2C(=O)OC(C3=CC=C(C=C3OCC)N(CC)CC)(C2=C1)C=4C=5C=CC=CC5N(C4C)CC"}, {"compound_id": 3199279, "pref_name": "METHYL BROMOACETATE", "inchikey": "YDCHPLOFQATIDS-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3", "smiles": "COC(=O)CBr"}, {"compound_id": 3213140, "pref_name": "SANGIVAMYCIN", "inchikey": "OBZJZDHRXBKKTJ-JTFADIMSSA-N", "inchi": "InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1", "smiles": "c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N"}, {"compound_id": 3218699, "pref_name": "D,L-ANATABINE", "inchikey": "SOPPBXUYQGUQHE-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2", "smiles": "C1C=CCNC1C2=CN=CC=C2"}, {"compound_id": 3435290, "pref_name": "4-(3-((4-METHOXYPHENYL)DISULFANYL)-1H-1,2,4-TRIAZOL-5-YL)PYRIDINE", "inchikey": "LSWQXFDRYRJHOJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H12N4OS2/c1-19-11-2-4-12(5-3-11)20-21-14-16-13(17-18-14)10-6-8-15-9-7-10/h2-9H,1H3,(H,16,17,18)", "smiles": "COc1ccc(SSc2n[nH]c(n2)c3ccncc3)cc1"}, {"compound_id": 3203009, "pref_name": "1-((3-(DIMETHYLAMINO)PROPYL)AMINO)-4-(METHYLAMINO)ANTHRAQUINONE", "inchikey": "WBXFUQWYLUPTDE-UHFFFAOYSA-N", "inchi": "InChI=1S/C20H23N3O2/c1-21-15-9-10-16(22-11-6-12-23(2)3)18-17(15)19(24)13-7-4-5-8-14(13)20(18)25/h4-5,7-10,21-22H,6,11-12H2,1-3H3", "smiles": "CNc1c2C(=O)c3c(cccc3)C(=O)c2c(NCCCN(C)C)cc1"}, {"compound_id": 3212799, "pref_name": "4-ETHYL-4-METHYL-5-THIOXOIMIDAZOLIDIN-2-ONE", "inchikey": "HMYWZHOIHLAJTH-UHFFFAOYSA-N", "inchi": "InChI=1/C6H10N2OS/c1-3-6(2)4(10)7-5(9)8-6/h3H2,1-2H3,(H2,7,8,9,10)", "smiles": "O=C1NC(=S)C(N1)(C)CC"}, {"compound_id": 3237951, "pref_name": "4,4'-SULPHONYLBIS(2-AMINOPHENOL)", "inchikey": "KECOIASOKMSRFT-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12N2O4S/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8/h1-6,15-16H,13-14H2", "smiles": "Nc1c(O)ccc(c1)S(=O)(=O)c1cc(N)c(O)cc1"}, {"compound_id": 3452726, "pref_name": "N,N-DIMETHYL-4-(4-(9-PHENOXYNONYL)PIPERAZIN-1-YL)BUTAN-1-AMINE TRIHYDROCHLORIDE", "inchikey": "OXGNZHBPACILPY-UHFFFAOYSA-N", "inchi": "InChI=1S/C25H45N3O.3ClH/c1-26(2)17-12-13-19-28-22-20-27(21-23-28)18-11-6-4-3-5-7-14-24-29-25-15-9-8-10-16-25;;;/h8-10,15-16H,3-7,11-14,17-24H2,1-2H3;3*1H", "smiles": "Cl.Cl.Cl.CN(C)CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1"}, {"compound_id": 3197709, "pref_name": "SEPIMOSTAT", "inchikey": "QMRJOIUGPCVZPH-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)", "smiles": "NC(=N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1"}, {"compound_id": 3204514, "pref_name": "DISODIUM 4-[[5-CHLORO-6-METHYL-2-(METHYLSULPHONYL)-4-PYRIMIDINYL]AMINO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONATE", "inchikey": "MGGAPASMMHGARS-UHFFFAOYSA-L", "inchi": "InChI=1/C16H14ClN3O9S3.2Na/c1-7-14(17)15(20-16(18-7)30(2,22)23)19-10-3-4-12(32(27,28)29)9-5-8(31(24,25)26)6-11(21)13(9)10;;/h3-6,21H,1-2H3,(H,18,19,20)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2", "smiles": "[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C=2C(=CC=C(C2C1)S(=O)(=O)[O-])NC=3N=C(N=C(C3Cl)C)S(=O)(=O)C"}, {"compound_id": 3227705, "pref_name": "2,2,3,3,4,4,4-HEPTAFLUOROBUTYL METHACRYLATE", "inchikey": "VIEHKBXCWMMOOU-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7F7O2/c1-4(2)5(16)17-3-6(9,10)7(11,12)8(13,14)15/h1,3H2,2H3", "smiles": "CC(=C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F"}, {"compound_id": 3449688, "pref_name": "3,6-O,O-DIBENZOYLSWIETENOLIDE", "inchikey": "NPGNRFYJPKQNMT-JSIUDFMWSA-N", "inchi": "InChI=1S/C41H42O10/c1-39(2)32(38(46)50-25-14-10-7-11-15-25)27-20-26-28(16-18-40(3)29(26)21-30(42)51-35(40)23-17-19-48-22-23)41(4,34(27)43)33(39)31(36(44)47-5)37(45)49-24-12-8-6-9-13-24/h6-15,17,19,22,27-28,31-33,35H,16,18,20-21H2,1-5H3/t27-,28-,31+,32-,33-,35-,40+,41+/m0/s1", "smiles": "COC(=O)[C@@H]([C@H]1C(C)(C)[C@@H]([C@@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O)C(=O)Oc6ccccc6)C(=O)Oc7ccccc7"}, {"compound_id": 3227003, "pref_name": "2BETA-HYDROXY-PROGESTERONE", "inchikey": "BOZZHCVRWNSXMR-QOJGXCKPSA-N", "inchi": "InChI=1S/C21H30O3/c1-12(22)15-6-7-16-14-5-4-13-10-18(23)19(24)11-21(13,3)17(14)8-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19-,20+,21-/m0/s1", "smiles": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)O"}, {"compound_id": 3427212, "pref_name": "4-HYDROXY-6-METHYLPYRAN-2-ONE", "inchikey": "NSYSSMYQPLSPOD-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3", "smiles": "CC1=CC(=CC(=O)O1)O"}, {"compound_id": 3256009, "pref_name": "2,4,10-TRIOXA-7-AZAUNDECAN-11-OIC ACID, 7-[4-[(2-CYANO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]-3-OXO-, METHYL ESTER", "inchikey": "DKEKZBAMMFOUGD-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H23N5O8/c1-15-12-17(26(8-10-34-21(28)32-2)9-11-35-22(29)33-3)4-6-19(15)24-25-20-7-5-18(27(30)31)13-16(20)14-23/h4-7,12-13H,8-11H2,1-3H3/b25-24-", "smiles": "COC(=O)OCCN(CCOC(=O)OC)c1cc(C)c(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N"}, {"compound_id": 3223120, "pref_name": "SCLERODEROLIDE", "inchikey": "MYDJDVOVZVSVIE-ZETCQYMHSA-N", "inchi": "InChI=1S/C18H16O6/c1-6-5-8(19)15-10-9(6)16-12(18(3,4)7(2)23-16)13(20)11(10)14(21)17(22)24-15/h5,7,19-20H,1-4H3/t7-/m0/s1", "smiles": "C[C@H]1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)O)(C)C"}, {"compound_id": 3213221, "pref_name": "13-HYDROXYSPARTEIN-2-ONE", "inchikey": "JVYKIBAJVKEZSQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2", "smiles": "C1C[C@@H]2[C@H]3C[C@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O"}, {"compound_id": 3253492, "pref_name": "GLYCERIDES, C18 DI", "inchikey": "UNXQXIYZHULSKR-UHFFFAOYSA-N", "inchi": "InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3", "smiles": "CCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCC"}, {"compound_id": 3230937, "pref_name": "CICUTOXIN", "inchikey": "FQVNSJQTSOVRKZ-JNRDBWBESA-N", "inchi": "InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1", "smiles": "CCC[C@@H](O)C=CC=CC=CC#CC#CCCCO"}, {"compound_id": 3256492, "pref_name": "METHYLENEDIGALLIC ACID", "inchikey": "HEFYRPDDQCAYRU-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12O10/c16-8-2-6(14(22)23)4(10(18)12(8)20)1-5-7(15(24)25)3-9(17)13(21)11(5)19/h2-3,16-21H,1H2,(H,22,23)(H,24,25)", "smiles": "OC(=O)c1c(Cc2c(cc(O)c(O)c2O)C(=O)O)c(O)c(O)c(O)c1"}, {"compound_id": 3447148, "pref_name": "RS-TRANS-CHLORO-N-(2-CHLORO-4-CYANOBENZYL)-N-ISOBUTYLPENT-2-ENAMIDE", "inchikey": "CSRANZXITCXVPA-QPJJXVBHSA-N", "inchi": "InChI=1S/C17H20Cl2N2O/c1-12(2)10-21(17(22)7-4-13(3)18)11-15-6-5-14(9-20)8-16(15)19/h4-8,12-13H,10-11H2,1-3H3/b7-4+", "smiles": "CC(C)CN(Cc1ccc(cc1Cl)C#N)C(=O)\\C=C\\C(C)Cl"}, {"compound_id": 3444001, "pref_name": "ISOPROPYL 2-(2-METHOXY-4-METHYLPHENOXY)ACETATE", "inchikey": "NHKYUUWDZMXPAF-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H18O4/c1-9(2)17-13(14)8-16-11-6-5-10(3)7-12(11)15-4/h5-7,9H,8H2,1-4H3", "smiles": "COc1cc(C)ccc1OCC(=O)OC(C)C"}, {"compound_id": 2324546, "pref_name": "BETA-CARYOPHYLLENE", "inchikey": "NPNUFJAVOOONJE-GFUGXAQUSA-N", "inchi": "InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1", "smiles": "C=C1CC/C=C(\\C)CC[C@@H]2[C@@H]1CC2(C)C"}, {"compound_id": 3438198, "pref_name": "N-[5-(4-METHOXYBENZYL)-[1,3,4]THIADIAZOL-2-YL]-2-MORPHOLIN-4-YL-ACETAMIDE", "inchikey": "ABHZFROVYMCJCJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H20N4O3S/c1-22-13-4-2-12(3-5-13)10-15-18-19-16(24-15)17-14(21)11-20-6-8-23-9-7-20/h2-5H,6-11H2,1H3,(H,17,19,21)", "smiles": "COc1ccc(Cc2nnc(NC(=O)CN3CCOCC3)s2)cc1"}, {"compound_id": 3220771, "pref_name": "1-SEC-BUTYL-2-NITROBENZENE", "inchikey": "GMQQDASXGTUDPJ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H13NO2/c1-3-8(2)9-6-4-5-7-10(9)11(12)13/h4-8H,3H2,1-2H3", "smiles": "O=[N+]([O-])C=1C=CC=CC1C(C)CC"}, {"compound_id": 3248447, "pref_name": "3-TRIMETHOXYSILYLPROPYL METHACRYLATE", "inchikey": "XDLMVUHYZWKMMD-UHFFFAOYSA-N", "inchi": "InChI=1/C10H20O5Si/c1-9(2)10(11)15-7-6-8-16(12-3,13-4)14-5/h1,6-8H2,2-5H3", "smiles": "O=C(OCCC[Si](OC)(OC)OC)C(=C)C"}, {"compound_id": 3450752, "pref_name": "ALUMINIUM PHOSPHIDE", "inchikey": "PGCGUUGEUBFBPP-UHFFFAOYSA-N", "inchi": "InChI=1S/Al.P/q+3;-3", "smiles": "[Al+3].[PH6-3]"}, {"compound_id": 3434824, "pref_name": "N'-(2,6-DIFLUOROBENZOYL)-N-(4-(TRIFLUOROMETHYL)PHENYL)-N-((4-TRIFLUOROMETHYL)BENZENAMINYLDITHIO)UREA", "inchikey": "VMVVDHVXCYILGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H13F8N3O2S2/c23-16-2-1-3-17(24)18(16)19(34)31-20(35)33(15-10-6-13(7-11-15)22(28,29)30)37-36-32-14-8-4-12(5-9-14)21(25,26)27/h1-11,32H,(H,31,34,35)", "smiles": "Fc1cccc(F)c1C(=O)NC(=O)N(SSNc2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(F)(F)F"}, {"compound_id": 3456550, "pref_name": "2-METHOXY-5-(2-METHOXY-PHENYL)-[1,3,2]OXAZAPHOSPHOLIDINE 2-SULFIDE", "inchikey": "GJQOJOISMGCFDQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H14NO3PS/c1-12-9-6-4-3-5-8(9)10-7-11-15(16,13-2)14-10/h3-6,10H,7H2,1-2H3,(H,11,16)", "smiles": "COc1ccccc1C2CNP(=S)(OC)O2"}, {"compound_id": 3450084, "pref_name": "5-[[4-(3-NITROBENZOYLOXY)PHENYL]METHYL]-2-THIOXO-4-IMIDAZOLIDINONE", "inchikey": "DGSKWKSXCXMIIP-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H13N3O5S/c21-15-14(18-17(26)19-15)8-10-4-6-13(7-5-10)25-16(22)11-2-1-3-12(9-11)20(23)24/h1-7,9,14H,8H2,(H2,18,19,21,26)", "smiles": "[O-][N+](=O)c1cccc(c1)C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2"}, {"compound_id": 3256332, "pref_name": "N,N'-[(PHENYLMETHYLENE)DI-4,1-PHENYLENE]BIS(ACETAMIDE)", "inchikey": "OPJRKWVQWFDDIY-UHFFFAOYSA-N", "inchi": "InChI=1/C23H22N2O2/c1-16(26)24-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)25-17(2)27/h3-15,23H,1-2H3,(H,24,26)(H,25,27)", "smiles": "O=C(NC1=CC=C(C=C1)C(C=2C=CC=CC2)C3=CC=C(C=C3)NC(=O)C)C"}, {"compound_id": 2123084, "pref_name": "ATAZANAVIR SULFATE", "inchikey": "DQSGVVGOPRWTKI-QVFAWCHISA-N", "inchi": "InChI=1S/C38H52N6O7.H2O4S/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1", "smiles": "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)(O)O"}, {"compound_id": 2132430, "pref_name": "BROMFENAC", "inchikey": "ZBPLOVFIXSTCRZ-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)", "smiles": "Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1"}, {"compound_id": 3251598, "pref_name": "BENZAMIDE, P-AMINOTHIO-", "inchikey": "LZJVSPPXXGXGQL-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H8N2S/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)", "smiles": "NC(=S)c1ccc(N)cc1"}, {"compound_id": 3213616, "pref_name": "BENZOIC ACID, 2-PHENOXY-", "inchikey": "PKRSYEPBQPFNRB-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)", "smiles": "OC(=O)c1c(Oc2ccccc2)cccc1"}, {"compound_id": 3256065, "pref_name": "4,8-DIMETHYLNON-7-ENAL", "inchikey": "JYZBGRBGMXAFMK-UHFFFAOYSA-N", "inchi": "InChI=1/C11H20O/c1-10(2)6-4-7-11(3)8-5-9-12/h6,9,11H,4-5,7-8H2,1-3H3", "smiles": "O=CCCC(C)CCC=C(C)C"}, {"compound_id": 3215559, "pref_name": "TIXANOX", "inchikey": "PCVFKIXSNYJABV-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H10O5S/c1-21(19)9-3-5-13-11(7-9)14(16)10-6-8(15(17)18)2-4-12(10)20-13/h2-7H,1H3,(H,17,18)", "smiles": "C[S](=O)c1ccc2Oc3ccc(cc3C(=O)c2c1)C(O)=O"}, {"compound_id": 3230870, "pref_name": "RS 43179", "inchikey": "IFWMVQUGSGWCRP-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H15ClO6/c1-8(18)22-13-11-6-5-10(17)7-12(11)14(23-9(2)19)16(21-4)15(13)20-3/h5-7H,1-4H3", "smiles": "COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O"}, {"compound_id": 2124669, "pref_name": "MICAFUNGIN SODIUM", "inchikey": "KOOAFHGJVIVFMZ-WZPXRXMFSA-M", "inchi": "InChI=1S/C56H71N9O23S.Na/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76;/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85);/q;+1/p-1/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+;/m0./s1", "smiles": "CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1.[Na+]"}, {"compound_id": 3213856, "pref_name": "1-METHYL-3-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)ALLYL PHENYLACETATE", "inchikey": "NSLVGUNYRZBFJP-OUKQBFOZSA-N", "inchi": "InChI=1/C21H28O2/c1-16-9-8-14-21(3,4)19(16)13-12-17(2)23-20(22)15-18-10-6-5-7-11-18/h5-7,10-13,17H,8-9,14-15H2,1-4H3", "smiles": "O=C(OC(C=CC1=C(C)CCCC1(C)C)C)CC=2C=CC=CC2"}, {"compound_id": 3240224, "pref_name": "HOMOCARNOSINE SULPHATE", "inchikey": "CCLQKVKJOGVQLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)", "smiles": "NCCCC(=O)NC(Cc1[nH]cnc1)C(O)=O.O[S](O)(=O)=O;NCCCC(=O)NC(Cc1[nH]cnc1)C(O)=O"}, {"compound_id": 3260790, "pref_name": "C8 ALCOHOL, PREDOMINATELY LINEAR, 16 EO", "inchikey": "YWVADFXSUXUVQJ-UHFFFAOYSA-N", "inchi": "InChI=1S/C40H82O17/c1-2-3-4-5-6-7-9-42-11-13-44-15-17-46-19-21-48-23-25-50-27-29-52-31-33-54-35-37-56-39-40-57-38-36-55-34-32-53-30-28-51-26-24-49-22-20-47-18-16-45-14-12-43-10-8-41/h41H,2-40H2,1H3", "smiles": "CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"}, {"compound_id": 3213105, "pref_name": "BENZYLAMINE", "inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2", "smiles": "NCc1ccccc1"}, {"compound_id": 3210747, "pref_name": "PERFLUOROHEPTANOYL CHLORIDE", "inchikey": "IAHVCTQMGIVZJU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7ClF13O/c8-1(22)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)21", "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O"}, {"compound_id": 3426865, "pref_name": "CETOSTEARYL ALCOHOL", "inchikey": "GLDOVTGHNKAZLK-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3", "smiles": "CCCCCCCCCCCCCCCCCCO"}, {"compound_id": 3262204, "pref_name": "2-ETHYLCYCLOPENTANE-1,3-DIONE", "inchikey": "YDFBIBUYOUFJMR-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H10O2/c1-2-5-6(8)3-4-7(5)9/h5H,2-4H2,1H3", "smiles": "CCC1C(=O)CCC1=O"}, {"compound_id": 3251133, "pref_name": "5-METHYL-2-NITROBENZOIC ACID", "inchikey": "QRRSIFNWHCKMSW-UHFFFAOYSA-N", "inchi": "InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)", "smiles": "Cc1cc(C(=O)O)c(cc1)[N+](=O)[O-]"}, {"compound_id": 3249976, "pref_name": "(PHENYLMETHYL)[1,1'-BIPHENYL]OL", "inchikey": "BMMNUXLWZAHXNL-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16O/c20-18-13-7-12-17(14-15-8-3-1-4-9-15)19(18)16-10-5-2-6-11-16/h1-13,20H,14H2", "smiles": "Oc1cccc(Cc2ccccc2)c1c3ccccc3"}, {"compound_id": 3452015, "pref_name": "1-ETHYL-6-NITRO-2-TRIFLUOROMETHYL-1H-BENZIMIDAZOLE", "inchikey": "RIEXKZSNQCEZGL-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H8F3N3O2/c1-2-15-8-5-6(16(17)18)3-4-7(8)14-9(15)10(11,12)13/h3-5H,2H2,1H3", "smiles": "CCn1c(nc2ccc(cc12)[N+](=O)[O-])C(F)(F)F"}, {"compound_id": 3196775, "pref_name": "3-HYDROXY-1-METHYLPROPYL SALICYLATE", "inchikey": "JJQLRJLJGKELCO-UHFFFAOYSA-N", "inchi": "InChI=1/C11H14O4/c1-8(6-7-12)15-11(14)9-4-2-3-5-10(9)13/h2-5,8,12-13H,6-7H2,1H3", "smiles": "O=C(OC(C)CCO)C=1C=CC=CC1O"}, {"compound_id": 3434533, "pref_name": "(E/Z)-2-(ISOPROPYLCARBAMOYL)-5-CHLORO-N'-((5-METHYLFURAN-2-YL)METHYLENE)BENZOHYDRAZIDE", "inchikey": "BUWGEYQSOXVEID-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H18ClN3O3/c1-10(2)20-16(22)14-7-5-12(18)8-15(14)17(23)21-19-9-13-6-4-11(3)24-13/h4-10H,1-3H3,(H,20,22)(H,21,23)", "smiles": "CC(C)NC(=O)c1ccc(Cl)cc1C(=O)N\\N=C\\c2oc(C)cc2"}, {"compound_id": 3218825, "pref_name": "PYRAZOLYNATE", "inchikey": "ASRAWSBMDXVNLX-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3", "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl"}, {"compound_id": 3444888, "pref_name": "3-ETHYL-5-(3-(4-OXO-4H-CHROMEN-2-YL)BENZYLIDENE)-2-THIOXOIMIDAZOLIDIN-4-ONE", "inchikey": "LHUBECHEBMXFSH-LFIBNONCSA-N", "inchi": "InChI=1S/C21H16N2O3S/c1-2-23-20(25)16(22-21(23)27)11-13-6-5-7-14(10-13)19-12-17(24)15-8-3-4-9-18(15)26-19/h3-12H,2H2,1H3,(H,22,27)/b16-11+", "smiles": "CCN1C(=S)N\\C(=C\\c2cccc(c2)C3=CC(=O)c4ccccc4O3)\\C1=O"}, {"compound_id": 3199918, "pref_name": "1,1,1,3-TETRACHLOROTETRAFLUOROPROPANE", "inchikey": "IQJADVFBZGJGSI-UHFFFAOYSA-N", "inchi": "InChI=1/C3Cl4F4/c4-2(5,6)1(8,9)3(7,10)11", "smiles": "FC(F)(Cl)C(F)(F)C(Cl)(Cl)Cl"}, {"compound_id": 3450172, "pref_name": "2-ACETYL-14,15-DIHYDROAJUGAPITIN", "inchikey": "KQWJUYFEDHMNDM-OAUDYFMNSA-N", "inchi": "InChI=1S/C31H46O11/c1-8-16(2)27(35)42-26-22(39-19(5)33)13-23-29(7,24-12-21-9-10-36-28(21)41-24)17(3)11-25(40-20(6)34)30(23,14-37-18(4)32)31(26)15-38-31/h16-17,21-26,28H,8-15H2,1-7H3/t16?,17-,21-,22-,23-,24+,25+,26+,28+,29+,30+,31-/m1/s1", "smiles": "CCC(C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@](C)([C@H](C)C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]13CO3)[C@@H]4C[C@H]5CCO[C@H]5O4)OC(=O)C"}, {"compound_id": 2124367, "pref_name": "IRINOTECAN HYDROCHLORIDE", "inchikey": "KLEAIHJJLUAXIQ-JDRGBKBRSA-N", "inchi": 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"InChI=1S/C17H13ClF3N3O2/c1-10-22-24(17(25)23(10)16(20)21)15-7-6-13(8-14(15)19)26-9-11-2-4-12(18)5-3-11/h2-8,16H,9H2,1H3", "smiles": "CC1=NN(C(=O)N1C(F)F)c2ccc(OCc3ccc(Cl)cc3)cc2F"}, {"compound_id": 3220464, "pref_name": "ESTROFURATE", "inchikey": "AEVUURWLDCELOV-AYVPJYCDSA-N", "inchi": "InChI=1S/C24H26O4/c1-15(25)28-18-4-6-19-16(13-18)3-5-21-20(19)7-10-23(2)22(21)8-11-24(23,26)17-9-12-27-14-17/h4-6,9,12-14,20,22,26H,3,7-8,10-11H2,1-2H3/t20-,22+,23+,24-/m1/s1", "smiles": "CC(=O)Oc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)c5cocc5)C3=CCc2c1"}, {"compound_id": 3226041, "pref_name": "PROCINOLOL", "inchikey": "RTAGQMIEWAAKMO-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H23NO2/c1-11(2)16-9-13(17)10-18-15-6-4-3-5-14(15)12-7-8-12/h3-6,11-13,16-17H,7-10H2,1-2H3", "smiles": "[H+].[Cl-].CC(C)NCC(O)COc1ccccc1C2CC2"}, {"compound_id": 3439247, "pref_name": "[4,5-DIHYDRO-5-(4-METHOXYPHENYL)-3-(NAPHTH-2-YL)-1HPYRAZOL-1-YL]-ETHANONE", "inchikey": "XRTBGHHLXIVTEU-UHFFFAOYSA-N", "inchi": "InChI=1S/C22H20N2O2/c1-26-20-10-8-17(9-11-20)22-15-21(23-24(22)12-13-25)19-7-6-16-4-2-3-5-18(16)14-19/h2-11,13-14,22H,12,15H2,1H3", "smiles": "COc1ccc(cc1)C2CC(=NN2CC=O)c3ccc4ccccc4c3"}, {"compound_id": 3199599, "pref_name": "NORBINALTORPHIMINE", "inchikey": "APSUXPSYBJVPPS-YAUKWVCOSA-N", "inchi": "InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1", "smiles": "OC1=CC=C2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](OC1=C24)C1=C(C[C@@]35O)C2=C(N1)[C@@H]1OC3=C4C(C[C@H]5N(CC6CC6)CC[C@@]14[C@@]5(O)C2)=CC=C3O"}, {"compound_id": 3443578, "pref_name": "6-(3-NONYL-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE", "inchikey": "LUOIKLDJLPJKQD-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H28N4O/c1-2-3-4-5-6-7-11-14-23-27-25-18-28(23)20-15-16-21-22(17-20)29-24(26-21)19-12-9-8-10-13-19/h8-10,12-13,15-18H,2-7,11,14H2,1H3", "smiles": "CCCCCCCCCc1nncn1c2ccc3nc(oc3c2)c4ccccc4"}, {"compound_id": 3460351, "pref_name": "5-METHYL-4-OXO-3-(PYRIDIN-2-YL)-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE", "inchikey": "ULVHJWLYJQDTML-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H10N4O2S/c1-7-9-12(20-10(7)11(14)18)16-6-17(13(9)19)8-4-2-3-5-15-8/h2-6H,1H3,(H2,14,18)", "smiles": "Cc1c(sc2N=CN(C(=O)c12)c3ccccn3)C(=O)N"}, {"compound_id": 3248098, "pref_name": "DESETHYLSEBUTYLAZINE", "inchikey": "VMYDDULRGBGGBN-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12ClN5/c1-3-4(2)10-7-12-5(8)11-6(9)13-7/h4H,3H2,1-2H3,(H3,9,10,11,12,13)", "smiles": "CCC(C)Nc1nc(N)nc(Cl)n1"}, {"compound_id": 3226317, "pref_name": "METHYL 1-METHYLCYCLOPROPYL KETONE", "inchikey": "OQBCJXUAQQMTRW-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H10O/c1-5(7)6(2)3-4-6/h3-4H2,1-2H3", "smiles": "CC(=O)C1(C)CC1"}, {"compound_id": 3261726, "pref_name": "2H-1-BENZOPYRAN-2-ONE, 3,4-DIHYDRO-6-HYDROXY-", "inchikey": "ZCNZNVIRVHJXKV-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H8O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h2-3,5,10H,1,4H2", "smiles": "Oc1ccc2OC(=O)CCc2c1"}, {"compound_id": 3240066, "pref_name": "3-PHOSPHONOPROPIONIC ACID", "inchikey": "NLBSQHGCGGFVJW-UHFFFAOYSA-N", "inchi": "InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)", "smiles": "OC(=O)CCP(=O)(O)O"}, {"compound_id": 3255973, "pref_name": "1,3-PROPANEDIAMINE, N-[3-(OCTYLOXY)PROPYL]-", "inchikey": "PLVXZTCCPYSWNN-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H32N2O/c1-2-3-4-5-6-7-13-17-14-9-12-16-11-8-10-15/h16H,2-15H2,1H3", "smiles": "CCCCCCCCOCCCNCCCN"}, {"compound_id": 3243200, "pref_name": "1,2,3,7,9-PENTACHLORODIBENZOFURAN", "inchikey": "JVUSEQPOWCBYNG-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-5(14)9-7(2-4)18-8-3-6(15)11(16)12(17)10(8)9/h1-3H", "smiles": "Clc1cc(Cl)c2c(c1)oc1cc(Cl)c(Cl)c(Cl)c21"}, {"compound_id": 3213498, "pref_name": "PROPANENITRILE, 3-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL](2-HYDROXYETHYL)AMINO]-", "inchikey": "PAEXBWVMHCSRCV-UHFFFAOYSA-N", "inchi": "InChI=1S/C17H15Cl2N5O3/c18-15-10-14(24(26)27)11-16(19)17(15)22-21-12-2-4-13(5-3-12)23(8-9-25)7-1-6-20/h2-5,10-11,25H,1,7-9H2/b22-21+", "smiles": "OCCN(CCC#N)c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]"}, {"compound_id": 3246495, "pref_name": "3-HYDROXY-1-NITROPYRENE", "inchikey": "BOQCPFGCIYLAGN-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H9NO3/c18-14-8-13(17(19)20)11-6-4-9-2-1-3-10-5-7-12(14)16(11)15(9)10/h1-8,18H", "smiles": "c1cc2ccc3c(cc(c4ccc(c1)c2c34)O)N(=O)=O"}, {"compound_id": 3457093, "pref_name": "2-(4-CHLOROPHENYL)-5-(DIBUTYLAMINO)-1,3-DITHIANE-2-CARBONITRILE", "inchikey": "NBEMJNSUXGJZLU-UHFFFAOYSA-N", "inchi": "InChI=1S/C19H27ClN2S2/c1-3-5-11-22(12-6-4-2)18-13-23-19(15-21,24-14-18)16-7-9-17(20)10-8-16/h7-10,18H,3-6,11-14H2,1-2H3", "smiles": "CCCCN(CCCC)C1CSC(SC1)(C#N)c2ccc(Cl)cc2"}, {"compound_id": 3438620, "pref_name": "1-BIPHENYLYL-3-(4''-HYDROXYPHENYL)-2-PROPEN-1-ONE", "inchikey": "NAAXOJMQLXMBRE-OVCLIPMQSA-N", "inchi": "InChI=1S/C21H16O2/c22-20-13-6-16(7-14-20)8-15-21(23)19-11-9-18(10-12-19)17-4-2-1-3-5-17/h1-15,22H/b15-8+", "smiles": "Oc1ccc(\\C=C\\C(=O)c2ccc(cc2)c3ccccc3)cc1"}, {"compound_id": 3205454, "pref_name": "7-METHYL-4-QUINOLONE", "inchikey": "JPVTWKDGBWUNBQ-UHFFFAOYSA-N", "inchi": "InChI=1/C10H9NO/c1-7-2-3-8-9(6-7)11-5-4-10(8)12/h2-6H,1H3,(H,11,12)", "smiles": "O=C1C=CNC2=CC(=CC=C12)C"}, {"compound_id": 3431023, "pref_name": "GLAUCARUBOLONE", "inchikey": "FJHVIRYYVWNHSM-RDOVZJMRSA-N", "inchi": "InChI=1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15-,17-,18-,19+,20-/m1/s1", "smiles": "C[C@H]1[C@@H](O)[C@@]2(O)OC[C@@]34[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)C)OC(=O)[C@H](O)[C@@H]14"}, {"compound_id": 3234251, "pref_name": "CAMPHORIC ACID 3-METHYL ESTER", "inchikey": "PGCIREGXMUCRLZ-HVNHDPPXSA-L", "inchi": "InChI=1S/C11H18O4/c1-9(2)10(3,7(12)13)5-6-11(9,4)8(14)15/h5-6H2,1-4H3,(H,12,13)(H,14,15)/t10-,11+", "smiles": "[Na+].[Na+].CC1(C)[C@](C)(CC[C@@]1(C)C(=O)[O-])C(=O)[O-]"}, {"compound_id": 3245802, "pref_name": "1-ETHYL-4-[2-(PHENYLAMINO)VINYL]QUINOLINIUM IODIDE", "inchikey": "OJPXVCNNSLIXDJ-UHFFFAOYSA-N", "inchi": "InChI=1/C19H18N2.HI/c1-2-21-15-13-16(18-10-6-7-11-19(18)21)12-14-20-17-8-4-3-5-9-17;/h3-15H,2H2,1H3;1H", "smiles": "[I-].C=1C=CC(=CC1)NC=CC2=CC=[N+](C=3C=CC=CC23)CC"}, {"compound_id": 3439083, "pref_name": "5-METHYL-2-(5-NITROPYRIDIN-2-YL)ISOINDOLINE-1,3-DIONE", "inchikey": "VQHFVSQOTWKRQA-UHFFFAOYSA-N", "inchi": "InChI=1S/C14H9N3O4/c1-8-2-4-10-11(6-8)14(19)16(13(10)18)12-5-3-9(7-15-12)17(20)21/h2-7H,1H3", "smiles": "Cc1ccc2C(=O)N(C(=O)c2c1)c3ccc(cn3)[N+](=O)[O-]"}, {"compound_id": 3452043, "pref_name": "1-{2,4-DIMETHOXY-5-[3-(3,4-DIMETHOXYPHENYL)-2-PROPENOYL]PHENYL}-3-(3,4-DIMETHOXYPHENYL)-2-PROPEN-1-ONE", "inchikey": "ZEALIXUZVXSYRI-MKICQXMISA-N", "inchi": "InChI=1S/C30H30O8/c1-33-25-13-9-19(15-29(25)37-5)7-11-23(31)21-17-22(28(36-4)18-27(21)35-3)24(32)12-8-20-10-14-26(34-2)30(16-20)38-6/h7-18H,1-6H3/b11-7+,12-8+", "smiles": "COc1ccc(\\C=C\\C(=O)c2cc(C(=O)\\C=C\\c3ccc(OC)c(OC)c3)c(OC)cc2OC)cc1OC"}, {"compound_id": 3261487, "pref_name": "3H-DIBENZ[F,IJ]ISOQUINOLINE-1-CARBOXYLIC ACID, 6-[(4-CHLORO-2-SULFOPHENYL)AMINO]-2,7-DIHYDRO-3-METHYL-2,7-DIOXO-, 1-ETHYL ESTER", "inchikey": "XAVDJYWQEBDPNQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C26H19ClN2O7S/c1-3-36-26(32)23-20-14-6-4-5-7-15(14)24(30)21-17(10-11-18(22(20)21)29(2)25(23)31)28-16-9-8-13(27)12-19(16)37(33,34)35/h4-12,28H,3H2,1-2H3,(H,33,34,35)", "smiles": "CCOC(=O)c1c2c3c(cccc3)c(=O)c3c(Nc4ccc(Cl)cc4S(=O)(=O)O)ccc(n(C)c1=O)c23"}, {"compound_id": 3250862, "pref_name": "N,N'''-1,14-TETRADECANEDIYLBISGUANIDINE DIHYDROCHLORIDE", "inchikey": "UIGIBHJVBMMODV-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H36N6/c17-15(18)21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-16(19)20/h1-14H2,(H4,17,18,21)(H4,19,20,22)", "smiles": "[Cl-].[Cl-].NC([NH3+])=NCCCCCCCCCCCCCCN=C(N)[NH3+]"}, {"compound_id": 2127782, "pref_name": "PF-04995274", "inchikey": "WLLOFQROROXOMO-GOSISDBHSA-N", "inchi": "InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1", "smiles": "OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1"}, {"compound_id": 3447891, "pref_name": "CEDRELONE", "inchikey": "OQMUOVSEPOBWMK-BWLMZZBKSA-N", "inchi": "InChI=1S/C26H30O5/c1-22(2)17(27)7-9-23(3)16-6-10-24(4)15(14-8-11-30-13-14)12-18-26(24,31-18)25(16,5)21(29)19(28)20(22)23/h7-9,11,13,15-16,18,28H,6,10,12H2,1-5H3/t15-,16+,18+,23+,24-,25-,26+/m0/s1", "smiles": "CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45[C@]3(C)C(=O)C(=C12)O)c6cocc6"}, {"compound_id": 3197081, "pref_name": "DIMETHOLIZINE", "inchikey": "ITNSQDCAZVVFMS-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H24N2O2/c1-18-13-5-8-16-9-11-17(12-10-16)14-6-3-4-7-15(14)19-2/h3-4,6-7H,5,8-13H2,1-2H3", "smiles": "COCCCN1CCN(CC1)c2ccccc2OC"}, {"compound_id": 3258825, "pref_name": "BENZENAMINE, 4,4'-METHYLENEBIS[N,N-DIETHYL-", "inchikey": "MIERBLCDXYWVTF-UHFFFAOYSA-N", "inchi": "InChI=1S/C21H30N2/c1-5-22(6-2)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)23(7-3)8-4/h9-16H,5-8,17H2,1-4H3", "smiles": "CCN(CC)c1ccc(Cc2ccc(cc2)N(CC)CC)cc1"}, {"compound_id": 3454075, "pref_name": "N'-ETHOXY-N-(2-ETHOXYPHENYL)FORMIMIDAMIDE", "inchikey": "JQSFIWVUUIZGRM-UHFFFAOYSA-N", "inchi": "InChI=1S/C11H16N2O2/c1-3-14-11-8-6-5-7-10(11)12-9-13-15-4-2/h5-9H,3-4H2,1-2H3,(H,12,13)", "smiles": "CCO\\N=C\\Nc1ccccc1OCC"}, {"compound_id": 3445829, "pref_name": "N-[1-(5-BROMO-2-THIOPHENYL)ETHYLIDINE]-4-FLUOROBENZOHYDRAZIDE", "inchikey": "ZYGDCARIGCHCQZ-LZYBPNLTSA-N", "inchi": "InChI=1S/C13H10BrFN2OS/c1-8(11-6-7-12(14)19-11)16-17-13(18)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,17,18)/b16-8+", "smiles": "C\\C(=N/NC(=O)c1ccc(F)cc1)\\c2ccc(Br)s2"}, {"compound_id": 3431948, "pref_name": "5A,6,7,8,9,10-HEXAHYDROAZEPINO[2,1-B]QUINAZOLINE-12(5H)-ONE ", "inchikey": "KNPFCIQCLDTMEY-UHFFFAOYSA-N", "inchi": "InChI=1S/C13H16N2O/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13/h3-4,6-7,12,14H,1-2,5,8-9H2", "smiles": "O=C1N2CCCCCC2Nc3ccccc13"}, {"compound_id": 3436854, "pref_name": "(Z)-2-(1-(4-AMINOPHENYL)ETHYLIDENE)-N,N-DIBENZYLHYDRAZINECARBOTHIOAMIDE", "inchikey": "PCHPAIZGYVWKTP-BWAHOGKJSA-N", "inchi": "InChI=1S/C23H24N4S/c1-18(21-12-14-22(24)15-13-21)25-26-23(28)27(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15H,16-17,24H2,1H3,(H,26,28)/b25-18-", "smiles": "C\\C(=N\\NC(=S)N(Cc1ccccc1)Cc2ccccc2)\\c3ccc(N)cc3"}, {"compound_id": 3247775, "pref_name": "PROPANE-1,2-DIOL, MONOACETATE", "inchikey": "PPPFYBPQAPISCT-UHFFFAOYSA-N", "inchi": "InChI=1S/C5H10O3/c1-4(6)3-8-5(2)7/h4,6H,3H2,1-2H3/t4-/m0/s1", "smiles": "CC(O)COC(=O)C"}, {"compound_id": 3242045, "pref_name": "GAMBIERIC ACID A", "inchikey": "MSZMCMVREIGRAG-PXDMALBISA-N", "inchi": "InChI=1/C59H92O16/c1-30(18-31(2)28-60)19-42-33(4)21-48-56(7,74-42)27-46-54(71-48)55(65)59(10)50(69-46)26-45-53(75-59)32(3)12-11-13-40-39(67-45)16-17-47-57(8,72-40)29-58(9)49(70-47)25-44-41(73-58)15-14-38(62)43(68-44)24-36(61)23-37-20-34(5)52(66-37)35(6)22-51(63)64/h11-12,18,31-32,34-50,52-55,60-62,65H,4,13-17,19-29H2,1-3,5-10H3,(H,63,64)/b12-11-,30-18+/t31-,32+,34+,35+,36-,37-,38+,39+,40-,41+,42-,43+,44-,45-,46-,47-,48-,49+,50+,52-,53+,54-,55+,56+,57+,58-,59+/s2", "smiles": "[H][C@]1(O[C@@H](C[C@@H](O)C[C@@H]2O[C@]3([H])C[C@]4([H])O[C@]5([H])CC[C@]6([H])O[C@]7([H])C[C@]8([H])O[C@]9([H])C[C@]%10(C)O[C@H](CC(C)=C[C@@H](C)CO)C(=C)C[C@@]%10([H])O[C@@]9([H])[C@H](O)[C@@]8(C)O[C@@]7([H])[C@@H](C)C=C/C[C@@]6([H])O[C@@]5(C)C[C@@]4(C)O[C@@]3([H])CC[C@@H]2O)C[C@@H]1C)[C@@H](C)CC(O)=O"}, {"compound_id": 3452759, "pref_name": "(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(ALLYLOXYCARBONYLAMINO)PROPANETHIOATE", "inchikey": "CJPFXBKALUWKID-DLBZAZTESA-N", "inchi": "InChI=1S/C22H25NO3S/c1-4-14-26-22(25)23-17(3)21(24)27-16(2)15-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h4-13,16-17H,1,14-15H2,2-3H3,(H,23,25)/t16-,17+/m0/s1", "smiles": "C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)OCC=C"}, {"compound_id": 3212650, "pref_name": "3-(HEXYLOXY)-2-OXOPROPIONALDEHYDE", "inchikey": "DGWQOGPDRHHXCF-UHFFFAOYSA-N", "inchi": "InChI=1S/C9H16O3/c1-2-3-4-5-6-12-8-9(11)7-10/h7H,2-6,8H2,1H3", "smiles": "CCCCCCOCC(=O)C=O"}, {"compound_id": 3228651, "pref_name": "DECANOIC ACID, TETRADECYL ESTER", "inchikey": "PVJXQWMBHUOOCK-UHFFFAOYSA-N", "inchi": "InChI=1S/C24H48O2/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-26-24(25)22-20-18-16-10-8-6-4-2/h3-23H2,1-2H3", "smiles": "CCCCCCCCCCCCCCOC(=O)CCCCCCCCC"}, {"compound_id": 3203151, "pref_name": "5-METHYL-2-(2H-1,2,3-TRIAZOL-2-YL)BENZOIC ACID", "inchikey": "SRBAGFIYKNQXDV-UHFFFAOYSA-N", "inchi": "InChI=1S/C10H9N3O2/c1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13/h2-6H,1H3,(H,14,15)", "smiles": "Cc1ccc(c(c1)C(O)=O)-n1nccn1"}, {"compound_id": 3249630, "pref_name": "2-(AMINOMETHYL)PHENOL", "inchikey": "KPRZOPQOBJRYSW-UHFFFAOYSA-N", "inchi": "InChI=1/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2", "smiles": "OC=1C=CC=CC1CN"}, {"compound_id": 3204486, "pref_name": "ETHYL TETRADECANOATE", "inchikey": "MMKRHZKQPFCLLS-UHFFFAOYSA-N", "inchi": "InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3", "smiles": "CCCCCCCCCCCCCC(=O)OCC"}, {"compound_id": 3217480, "pref_name": "TROLNITRATE", "inchikey": "HWKQNAWCHQMZHK-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2", "smiles": "[O-][N+](=O)OCCN(CCO[N+]([O-])=O)CCO[N+]([O-])=O"}, {"compound_id": 3446476, "pref_name": "LITHIUM 3-(3'-METHOXY-3-(TRIFLUOROMETHOXY)BIPHENYL-4-YLAMINO)ISONICOTINATE", "inchikey": "RSJSPBIUPPWAFS-UHFFFAOYSA-M", "inchi": "InChI=1S/C20H15F3N2O4.Li/c1-28-14-4-2-3-12(9-14)13-5-6-16(18(10-13)29-20(21,22)23)25-17-11-24-8-7-15(17)19(26)27;/h2-11,25H,1H3,(H,26,27);/q;+1/p-1", "smiles": "[Li+].COc1cccc(c1)c2ccc(Nc3cnccc3C(=O)[O-])c(OC(F)(F)F)c2"}, {"compound_id": 3249880, "pref_name": "SODIUM [[9,10-DIHYDRO-4-(ISOPROPYLAMINO)-9,10-DIOXO-1-ANTHRYL]AMINO]METHOXYTOLUENESULPHONATE", "inchikey": "RQORFSZVYNKKAC-UHFFFAOYSA-M", "inchi": "InChI=1/C25H24N2O6S.Na/c1-14(2)27-19-12-11-18(21-22(19)24(29)17-9-5-4-8-16(17)23(21)28)26-13-33-20-10-6-7-15(3)25(20)34(30,31)32;/h4-12,14,26-27H,13H2,1-3H3,(H,30,31,32);/q;+1/p-1", "smiles": "[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NCOC4=CC=CC(=C4S(=O)(=O)[O-])C)C13)NC(C)C"}, {"compound_id": 3250571, "pref_name": "TROPIGLINE", "inchikey": "UVHGSMZRSVGWDJ-LKQNJMEQSA-N", "inchi": "InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12+", "smiles": "C/C=C(C)/C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)N2C"}, {"compound_id": 3220536, "pref_name": "1,2,3,5-TETRABROMO-4-(3,4,5-TRIBROMOPHENOXY)BENZENE (BDE 191)", "inchikey": "BNBFKFHSIPERIM-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H3Br7O/c13-5-1-4(2-6(14)9(5)17)20-12-8(16)3-7(15)10(18)11(12)19/h1-3H", "smiles": "BrC1=CC(OC2=C(Br)C(Br)=C(Br)C=C2Br)=CC(Br)=C1Br"}, {"compound_id": 3426711, "pref_name": "LAPACHOL", "inchikey": "CIEYTVIYYGTCCI-UHFFFAOYSA-N", "inchi": "InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3", "smiles": "CC(=CCC1=C(O)C(=O)c2ccccc2C1=O)C"}, {"compound_id": 3254801, "pref_name": "CTX-3C", "inchikey": "BFXGFCYTZARNGN-XHDDPMCTSA-N", "inchi": "InChI=1/C57H82O16/c1-28-22-39-41(25-45-51(70-39)30(3)49(59)55-52(71-45)29(2)31(4)57(73-55)19-11-21-62-57)67-43-27-48-56(5,72-44(43)23-28)47(58)26-42-35(68-48)13-7-6-12-32-33(65-42)15-10-16-34-36(63-32)17-18-37-40(64-34)24-46-54(69-37)50(60)53-38(66-46)14-8-9-20-61-53/h6-10,15,17-18,28-55,58-60H,11-14,16,19-27H2,1-5H3/b7-6+,15-10-/t28-,29+,30+,31+,32-,33+,34-,35+,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48-,49+,50-,51-,52-,53+,54-,55+,56+,57-/s2", "smiles": "[H][C@@]12C[C@]3([H])O[C@]4([H])CC=C/[C@]5([H])O[C@]6([H])C[C@H](O)[C@]7(C)O[C@]8([H])C[C@H](C)C[C@]9([H])O[C@]%10([H])[C@@H](C)[C@H](O)[C@]%11([H])O[C@]%12(CCCO%12)[C@@H](C)[C@H](C)[C@@]%11([H])O[C@@]%10([H])C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])CC=CC[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@H](O)[C@@]1([H])OCC=CC[C@]1([H])O2"}, {"compound_id": 3242667, "pref_name": "4-(2-ACETOXYACETYL)PHENYL ACETATE", "inchikey": "UYGKCTFMRDCXJL-UHFFFAOYSA-N", "inchi": "InChI=1S/C12H12O5/c1-8(13)16-7-12(15)10-3-5-11(6-4-10)17-9(2)14/h3-6H,7H2,1-2H3", "smiles": "CC(=O)OCC(=O)c1ccc(OC(=O)C)cc1"}, {"compound_id": 3199156, "pref_name": "1-(CYCLOPROPYLMETHYL)-2-(NITROMETHYLENE)PYRROLIDINE", "inchikey": "JGZSQTNMSGRPHP-UHFFFAOYSA-N", "inchi": "InChI=1/C9H14N2O2/c12-11(13)7-9-2-1-5-10(9)6-8-3-4-8/h7-8H,1-6H2", "smiles": "O=[N+]([O-])C=C1N(CCC1)CC2CC2"}, {"compound_id": 3260830, "pref_name": "4-FLUORO-5-HYDROXYNORVALINE", "inchikey": "RZKLNPUDEHKDCG-UHFFFAOYSA-N", "inchi": "InChI=1/C5H10FNO3/c6-3(2-8)1-4(7)5(9)10/h3-4,8H,1-2,7H2,(H,9,10)", "smiles": "O=C(O)C(N)CC(F)CO"}, {"compound_id": 3449913, "pref_name": "RAC-(E)-2-(2-((1-(4-FLUOROPHENYL)ETHYLIDENEAMINOOXY)METHYL)PHENYL)-2-METHOXY-N-METHYLACETAMIDE", "inchikey": "XJBWIVULEODWGD-LPYMAVHISA-N", "inchi": "InChI=1S/C19H21FN2O3/c1-13(14-8-10-16(20)11-9-14)22-25-12-15-6-4-5-7-17(15)18(24-3)19(23)21-2/h4-11,18H,12H2,1-3H3,(H,21,23)/b22-13+", "smiles": "CNC(=O)C(OC)c1ccccc1CO\\N=C(/C)\\c2ccc(F)cc2"}, {"compound_id": 3217196, "pref_name": "2-HEXENOIC ACID, 2-METHYL-", "inchikey": "AKOVMBAFZSPEQU-UHFFFAOYSA-N", "inchi": "InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+", "smiles": "CCC/C=C(C)/C(=O)[O-]"}, {"compound_id": 3458182, "pref_name": "2,6-DIMETHOXY-4-HIDROXYBENZALDEHYDE-4-PHENYL-3-THIOSEMICARBAZONE", "inchikey": "SDFAHMBBAFSFFU-LICLKQGHSA-N", "inchi": "InChI=1S/C16H17N3O3S/c1-21-14-8-12(20)9-15(22-2)13(14)10-17-19-16(23)18-11-6-4-3-5-7-11/h3-10,20H,1-2H3,(H2,18,19,23)/b17-10+", "smiles": "COc1cc(O)cc(OC)c1\\C=N\\NC(=S)Nc2ccccc2"}, {"compound_id": 3438465, "pref_name": "(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 2-METHYLBENZOATE", "inchikey": "GIMHOAWLSGWUEF-UKPHBRMFSA-N", "inchi": "InChI=1S/C18H26O2/c1-12(2)15-10-9-13(3)11-17(15)20-18(19)16-8-6-5-7-14(16)4/h5-8,12-13,15,17H,9-11H2,1-4H3/t13-,15+,17-/m1/s1", "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccccc2C"}, {"compound_id": 3242095, "pref_name": "ENDOSULFAN II", "inchikey": "RDYMFSUJUZBWLH-BRZMKDEISA-N", "inchi": "InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8-,19?/m0/s1", "smiles": "ClC1=C(Cl)[C@@]2(Cl)[C@@H]3COS(=O)OC[C@@H]3[C@@]1(Cl)C2(Cl)Cl"}, {"compound_id": 3201721, "pref_name": "KUSCIDE", "inchikey": "CAWRWIWCXWVNCB-UHFFFAOYSA-N", "inchi": "InChI=1S/C6H11ClO4/c7-5-6(9)11-4-3-10-2-1-8/h8H,1-5H2", "smiles": "OCCOCCOC(=O)CCl"}, {"compound_id": 2127294, "pref_name": "MARIMASTAT", "inchikey": "OCSMOTCMPXTDND-OUAUKWLOSA-N", "inchi": "InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1", "smiles": "CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C"}, {"compound_id": 3450126, "pref_name": "ISOPROPYL 2-(4-(2-ETHYLBUTYL)PHENOXY)ETHYLCARBAMATE", "inchikey": "TWWYTFSPZFZEBO-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H29NO3/c1-5-15(6-2)13-16-7-9-17(10-8-16)21-12-11-19-18(20)22-14(3)4/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,19,20)", "smiles": "CCC(CC)Cc1ccc(OCCNC(=O)OC(C)C)cc1"}, {"compound_id": 3198836, "pref_name": "2-NAPHTHALENECARBOXAMIDE, 7-BROMO-N-(2-METHOXYPHENYL)-3-(PHOSPHONOOXY)-", "inchikey": "HUXIAXQSTATULQ-UHFFFAOYSA-N", "inchi": "InChI=1S/C18H15BrNO6P/c1-25-16-5-3-2-4-15(16)20-18(21)14-9-12-8-13(19)7-6-11(12)10-17(14)26-27(22,23)24/h2-10H,1H3,(H,20,21)(H2,22,23,24)", "smiles": "COc1c(NC(=O)c2c(OP(=O)([O-])[O-])cc3ccc(Br)cc3c2)cccc1"}, {"compound_id": 3221820, "pref_name": "ETHYLENEDIAMINETETRAACETIC ACID TETRASODIUM SALT", "inchikey": "UEUXEKPTXMALOB-UHFFFAOYSA-J", "smiles": "[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O"}, {"compound_id": 3221703, "pref_name": "(2E)-1-[(1R,2S)-2,6,6-TRIMETHYLCYCLOHEX-3-EN-1-YL]BUT-2-EN-1-ONE", "inchikey": "XEJGJTYRUWUFFD-FNORWQNLSA-N", "inchi": "InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8,10,12H,9H2,1-4H3/b7-5+", "smiles": "CC=CC(=O)C1C(C)C=CCC1(C)C"}, {"compound_id": 3234879, "pref_name": "2,4-DIHYDROXY-TRANS CINNAMIC ACID", "inchikey": "HGEFWFBFQKWVMY-DUXPYHPUSA-N", "inchi": "InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+", "smiles": "O=C(O)/C=C/c1ccc(O)cc1O"}, {"compound_id": 2126941, "pref_name": "HYDROTALCITE", "inchikey": "GDVKFRBCXAPAQJ-UHFFFAOYSA-A", "inchi": "InChI=1S/CH2O3.2Al.6Mg.16H2O/c2-1(3)4;;;;;;;;;;;;;;;;;;;;;;;;/h(H2,2,3,4);;;;;;;;;16*1H2/q;2*+3;6*+2;;;;;;;;;;;;;;;;/p-18", "smiles": "O=C([O-])[O-].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]"}]}